From f2e39872a451082822fc4cdaba06ed87f750181a Mon Sep 17 00:00:00 2001
From: Scott Charlton <charlton@usgs.gov>
Date: Tue, 14 Aug 2018 15:27:30 -0700
Subject: [PATCH 001/384] removed register keywords and updated for misc clang
 warnings

---
 phreeqcpp/PBasic.cpp    | 100 ++++++++++++++++++++--------------------
 phreeqcpp/PBasic.h      |  44 +++++++++---------
 phreeqcpp/Phreeqc.cpp   |   2 +-
 phreeqcpp/cl1.cpp       |   6 +--
 phreeqcpp/transport.cpp |   2 +-
 phreeqcpp/utilities.cpp |   3 +-
 6 files changed, 76 insertions(+), 81 deletions(-)

diff --git a/phreeqcpp/PBasic.cpp b/phreeqcpp/PBasic.cpp
index c0bc75dd..2932c6f5 100644
--- a/phreeqcpp/PBasic.cpp
+++ b/phreeqcpp/PBasic.cpp
@@ -15,8 +15,6 @@
 #include "Utils.h"
 #include "Solution.h"
 
-#define register
-
 /* Run-time library for PhreeqcPtr->use with "p2c", the Pascal to C translator */
 
 /* "p2c"  Copyright (C) 1989, 1990, 1991 Free Software Foundation.
@@ -2759,7 +2757,7 @@ factor(struct LOC_exec * LINK)
 
 	case tokedl_species:
 		{
-			double area, thickness;
+			double area=0.0, thickness=0.0;
 			require(toklp, LINK);
 			const char *surf_name = stringfactor(STR1, LINK);
 			require(tokcomma, LINK);
@@ -6423,7 +6421,7 @@ my_labs(long l_x)
 void *  PBasic::
 my_memmove(void * d, Const void * l_s, size_t n)
 {
-	register char *dd = (char *) d, *ss = (char *) l_s;
+	char *dd = (char *) d, *ss = (char *) l_s;
 	if (dd < ss || (unsigned int) (dd - ss) >= n)
 	{
 		memcpy(dd, ss, n);
@@ -6441,7 +6439,7 @@ my_memmove(void * d, Const void * l_s, size_t n)
 void *  PBasic::
 my_memcpy(void * d, Const void * l_s, size_t n)
 {
-	register char *ss = (char *) l_s, *dd = (char *) d;
+	char *ss = (char *) l_s, *dd = (char *) d;
 	while (n-- > 0)
 		*dd++ = *ss++;
 	return d;
@@ -6450,8 +6448,8 @@ my_memcpy(void * d, Const void * l_s, size_t n)
 int PBasic::
 my_memcmp(Const void * s1, Const void * s2, size_t n)
 {
-	register char *a = (char *) s1, *b = (char *) s2;
-	register int i;
+	char *a = (char *) s1, *b = (char *) s2;
+	int i;
 	while (n-- > 0)
 		if ((i = (*a++) - (*b++)) != 0)
 			return i;
@@ -6461,7 +6459,7 @@ my_memcmp(Const void * s1, Const void * s2, size_t n)
 void * PBasic::
 my_memset(void * d, int c, size_t n)
 {
-	register char *dd = (char *) d;
+	char *dd = (char *) d;
 	while (n-- > 0)
 		*dd++ = (char) c;
 	return d;
@@ -6513,10 +6511,10 @@ ipow(long a, long b)
 /* Store in "ret" the substring of length "len" starting from "pos" (1-based).
    Store a shorter or null string if out-of-range.  Return "ret". */
 char * PBasic::
-strsub(register char *ret, register char *l_s, register int pos,
-	   register int len)
+strsub(char *ret, char *l_s, int pos,
+	   int len)
 {
-	register char *s2;
+	char *s2;
 
 	if (--pos < 0 || len <= 0)
 	{
@@ -6546,10 +6544,10 @@ strsub(register char *ret, register char *l_s, register int pos,
    starting at index "pos" (1-based).  Result is 1-based, 0 if not found. */
 
 int PBasic::
-strpos2(char *l_s, register char *pat, register int pos)
+strpos2(char *l_s, char *pat, int pos)
 {
-	register char *cp, ch;
-	register int slen;
+	char *cp, ch;
+	int slen;
 
 	if (--pos < 0)
 		return 0;
@@ -6569,9 +6567,9 @@ strpos2(char *l_s, register char *pat, register int pos)
 
 /* Case-insensitive version of strcmp. */
 int PBasic::
-strcicmp(register char *s1, register char *s2)
+strcicmp(char *s1, char *s2)
 {
-	register unsigned char c1, c2;
+	unsigned char c1, c2;
 
 	while (*s1)
 	{
@@ -6594,7 +6592,7 @@ strcicmp(register char *s1, register char *s2)
 
 /* Trim blanks at left end of string. */
 char *  PBasic::
-strltrim(register char *l_s)
+strltrim(char *l_s)
 {
 	while (Isspace((int) *l_s++));
 	return l_s - 1;
@@ -6602,9 +6600,9 @@ strltrim(register char *l_s)
 
 /* Trim blanks at right end of string. */
 char * PBasic::
-strrtrim(register char *l_s)
+strrtrim(char *l_s)
 {
-	register char *s2 = l_s;
+	char *s2 = l_s;
 
 	if (!*l_s)
 		return l_s;
@@ -6620,8 +6618,8 @@ strrtrim(register char *l_s)
    to index "dpos" of "d", lengthening "d" if necessary.  Length and
    indices must be in-range. */
 void PBasic::
-strmove(register int len, register char *l_s, register int spos,
-		register char *d, register int dpos)
+strmove(int len, char *l_s, int spos,
+		char *d, int dpos)
 {
 	l_s += spos - 1;
 	d += dpos - 1;
@@ -6637,9 +6635,9 @@ strmove(register int len, register char *l_s, register int spos,
 
 /* Insert string "src" at index "pos" of "dst". */
 void PBasic::
-strinsert(register char *src, register char *dst, register int pos)
+strinsert(char *src, char *dst, int pos)
 {
-	register int slen, dlen;
+	int slen, dlen;
 
 	if (--pos < 0)
 		return;
@@ -6692,7 +6690,7 @@ P_eof(void)
 int PBasic::
 P_eoln(FILE * f)
 {
-	register int ch;
+	int ch;
 
 	ch = getc(f);
 	if (ch == EOF)
@@ -6760,9 +6758,9 @@ P_maxpos(FILE * f)
 
 /* Use packed array of char for a file name. */
 char * PBasic::
-P_trimname(register char * fn, register int len)
+P_trimname(char * fn, int len)
 {
-	register char *cp = fnbuf;
+	char *cp = fnbuf;
 
 	while (--len >= 0 && *fn && !isspace((int) *fn))
 		*cp++ = *fn++;
@@ -6794,10 +6792,10 @@ maxavail(void)
 
 /* (Sets with 32 or fewer elements are normally stored as plain longs.) */
 long * PBasic::
-P_setunion(register long *d, register long *s1, register long *s2)	/* d := s1 + s2 */
+P_setunion(long *d, long *s1, long *s2)	/* d := s1 + s2 */
 {
 	long *dbase = d++;
-	register int sz1 = *s1++, sz2 = *s2++;
+	int sz1 = *s1++, sz2 = *s2++;
 	while (sz1 > 0 && sz2 > 0)
 	{
 		*d++ = *s1++ | *s2++;
@@ -6812,10 +6810,10 @@ P_setunion(register long *d, register long *s1, register long *s2)	/* d := s1 +
 }
 
 long * PBasic::
-P_setint(register long *d, register long *s1, register long *s2)	/* d := s1 * s2 */
+P_setint(long *d, long *s1, long *s2)	/* d := s1 * s2 */
 {
 	long *dbase = d++;
-	register int sz1 = *s1++, sz2 = *s2++;
+	int sz1 = *s1++, sz2 = *s2++;
 	while (--sz1 >= 0 && --sz2 >= 0)
 		*d++ = *s1++ & *s2++;
 	while (--d > dbase && !*d);
@@ -6824,10 +6822,10 @@ P_setint(register long *d, register long *s1, register long *s2)	/* d := s1 * s2
 }
 
 long * PBasic::
-P_setdiff(register long *d, register long *s1, register long *s2)	/* d := s1 - s2 */
+P_setdiff(long *d, long *s1, long *s2)	/* d := s1 - s2 */
 {
 	long *dbase = d++;
-	register int sz1 = *s1++, sz2 = *s2++;
+	int sz1 = *s1++, sz2 = *s2++;
 	while (--sz1 >= 0 && --sz2 >= 0)
 		*d++ = *s1++ & ~*s2++;
 	if (sz1 >= 0)
@@ -6841,10 +6839,10 @@ P_setdiff(register long *d, register long *s1, register long *s2)	/* d := s1 - s
 }
 
 long * PBasic::
-P_setxor(register long *d, register long *s1, register long *s2)	/* d := s1 / s2 */
+P_setxor(long *d, long *s1, long *s2)	/* d := s1 / s2 */
 {
 	long *dbase = d++;
-	register int sz1 = *s1++, sz2 = *s2++;
+	int sz1 = *s1++, sz2 = *s2++;
 	while (sz1 > 0 && sz2 > 0)
 	{
 		*d++ = *s1++ ^ *s2++;
@@ -6860,10 +6858,10 @@ P_setxor(register long *d, register long *s1, register long *s2)	/* d := s1 / s2
 }
 
 long * PBasic::
-P_addset(register long *l_s, register unsigned val)	/* s := s + [val] */
+P_addset(long *l_s, unsigned val)	/* s := s + [val] */
 {
-	register long *sbase = l_s;
-	register int bit, size;
+	long *sbase = l_s;
+	int bit, size;
 	bit = val % SETBITS;
 	val /= SETBITS;
 	size = *l_s;
@@ -6881,10 +6879,10 @@ P_addset(register long *l_s, register unsigned val)	/* s := s + [val] */
 }
 
 long * PBasic::
-P_addsetr(register long *l_s, register unsigned v1, register unsigned v2)	/* s := s + [v1..v2] */
+P_addsetr(long *l_s, unsigned v1, unsigned v2)	/* s := s + [v1..v2] */
 {
-	register long *sbase = l_s;
-	register int b1, b2, size;
+	long *sbase = l_s;
+	int b1, b2, size;
 	if ((int) v1 > (int) v2)
 		return sbase;
 	b1 = v1 % SETBITS;
@@ -6916,9 +6914,9 @@ P_addsetr(register long *l_s, register unsigned v1, register unsigned v2)	/* s :
 }
 
 long *  PBasic::
-P_remset(register long *l_s, register unsigned val)	/* s := s - [val] */
+P_remset(long *l_s, unsigned val)	/* s := s - [val] */
 {
-	register int bit;
+	int bit;
 	bit = val % SETBITS;
 	val /= SETBITS;
 	if ((long) ++val <= *l_s)
@@ -6931,9 +6929,9 @@ P_remset(register long *l_s, register unsigned val)	/* s := s - [val] */
 }
 
 int PBasic::
-P_setequal(register long *s1, register long *s2)	/* s1 = s2 */
+P_setequal(long *s1, long *s2)	/* s1 = s2 */
 {
-	register int size = *s1++;
+	int size = *s1++;
 	if (*s2++ != size)
 		return 0;
 	while (--size >= 0)
@@ -6945,9 +6943,9 @@ P_setequal(register long *s1, register long *s2)	/* s1 = s2 */
 }
 
 int PBasic::
-P_subset(register long *s1, register long *s2)	/* s1 <= s2 */
+P_subset(long *s1, long *s2)	/* s1 <= s2 */
 {
-	register int sz1 = *s1++, sz2 = *s2++;
+	int sz1 = *s1++, sz2 = *s2++;
 	if (sz1 > sz2)
 		return 0;
 	while (--sz1 >= 0)
@@ -6959,14 +6957,14 @@ P_subset(register long *s1, register long *s2)	/* s1 <= s2 */
 }
 
 long * PBasic::
-P_setcpy(register long *d, register long *l_s)	/* d := s */
+P_setcpy(long *d, long *l_s)	/* d := s */
 {
-	register long *save_d = d;
+	long *save_d = d;
 
 #ifdef SETCPY_MEMCPY
 	memcpy(d, l_s, (*l_s + 1) * sizeof(long));
 #else
-	register int i = *l_s + 1;
+	int i = *l_s + 1;
 	while (--i >= 0)
 		*d++ = *l_s++;
 #endif
@@ -6976,7 +6974,7 @@ P_setcpy(register long *d, register long *l_s)	/* d := s */
 /* s is a "smallset", i.e., a 32-bit or less set stored
    directly in a long. */
 long * PBasic::
-P_expset(register long *d, register long l_s)	/* d := s */
+P_expset(long *d, long l_s)	/* d := s */
 {
 	if (l_s)
 	{
@@ -6989,7 +6987,7 @@ P_expset(register long *d, register long l_s)	/* d := s */
 }
 
 long PBasic::
-P_packset(register long *l_s)		/* convert s to a small-set */
+P_packset(long *l_s)		/* convert s to a small-set */
 {
 	if (*l_s++)
 		return *l_s;
diff --git a/phreeqcpp/PBasic.h b/phreeqcpp/PBasic.h
index 2978f00a..1654aad9 100644
--- a/phreeqcpp/PBasic.h
+++ b/phreeqcpp/PBasic.h
@@ -478,36 +478,36 @@ public:
 	int my_toupper(int c);
 	int my_tolower(int c);
 	long ipow(long a, long b);
-	char * strsub(register char *ret, register char *s, register int pos,
-		register int len);
-	int strpos2(char *s, register char *pat, register int pos);
-	int strcicmp(register char *s1, register char *s2);
-	char * strltrim(register char *s);
-	char * strrtrim(register char *s);
-	void strmove(register int len, register char *s, register int spos,
-		register char *d, register int dpos);
-	void strinsert(register char *src, register char *dst, register int pos);
+	char * strsub(char *ret, char *s, int pos,
+		int len);
+	int strpos2(char *s, char *pat, int pos);
+	int strcicmp(char *s1, char *s2);
+	char * strltrim(char *s);
+	char * strrtrim(char *s);
+	void strmove(int len, char *s, int spos,
+		char *d, int dpos);
+	void strinsert(char *src, char *dst, int pos);
 	int P_peek(FILE * f);
 	int P_eof(void);
 	int P_eoln(FILE * f);
 	void P_readpaoc(FILE * f, char *s, int len);
 	void P_readlnpaoc(FILE * f, char *s, int len);
 	long P_maxpos(FILE * f);
-	char * P_trimname(register char * fn, register int len);
+	char * P_trimname(char * fn, int len);
 	long memavail(void);
 	long maxavail(void);
-	long * P_setunion(register long *d, register long *s1, register long *s2);
-	long * P_setint(register long *d, register long *s1, register long *s2);
-	long * P_setdiff(register long *d, register long *s1, register long *s2);
-	long * P_setxor(register long *d, register long *s1, register long *s2);
-	long * P_addset(register long *s, register unsigned val);
-	long * P_addsetr(register long *s, register unsigned v1, register unsigned v2);
-	long * P_remset(register long *s, register unsigned val);
-	int P_setequal(register long *s1, register long *s2);
-	int P_subset(register long *s1, register long *s2);
-	long * P_setcpy(register long *d, register long *s);
-	long * P_expset(register long *d, register long s);
-	long P_packset(register long *s);	
+	long * P_setunion(long *d, long *s1, long *s2);
+	long * P_setint(long *d, long *s1, long *s2);
+	long * P_setdiff(long *d, long *s1, long *s2);
+	long * P_setxor(long *d, long *s1, long *s2);
+	long * P_addset(long *s, unsigned val);
+	long * P_addsetr(long *s, unsigned v1, unsigned v2);
+	long * P_remset(long *s, unsigned val);
+	int P_setequal(long *s1, long *s2);
+	int P_subset(long *s1, long *s2);
+	long * P_setcpy(long *d, long *s);
+	long * P_expset(long *d, long s);
+	long P_packset(long *s);	
 	int _OutMem(void);
 	int _CaseCheck(void);
 	int _NilCheck(void);
diff --git a/phreeqcpp/Phreeqc.cpp b/phreeqcpp/Phreeqc.cpp
index 508e1d1b..6860488b 100644
--- a/phreeqcpp/Phreeqc.cpp
+++ b/phreeqcpp/Phreeqc.cpp
@@ -348,7 +348,7 @@ size_t Phreeqc::list_Surfaces(std::list<std::string> &list_surftype, std::list<s
 		{
 			cxxSurface entity = cit->second;
 			std::vector<cxxSurfaceComp> &scomps = entity.Get_surface_comps();
-			std::vector<cxxSurfaceCharge> &scharges = entity.Get_surface_charges();
+			// std::vector<cxxSurfaceCharge> &scharges = entity.Get_surface_charges();
 			for (size_t i = 0; i < scomps.size(); i++)
 			{
 				std::pair<std::string, std::string> p(scomps[i].Get_master_element(), scomps[i].Get_charge_name());
diff --git a/phreeqcpp/cl1.cpp b/phreeqcpp/cl1.cpp
index e363e72b..2e7bc82a 100644
--- a/phreeqcpp/cl1.cpp
+++ b/phreeqcpp/cl1.cpp
@@ -5,8 +5,6 @@
 #include "Phreeqc.h"
 #include "phqalloc.h"
 
-#define register
-
 /* debug
 #define DEBUG_CL1
 #define CHECK_ERRORS
@@ -32,8 +30,8 @@ cl1(int k, int l, int m, int n,
 	LDBLE xmin, xmax;
 	int iout = 0;
 	// static i runs faster on windows
-	register int i, j;
-	register LDBLE l_z;
+	int i, j;
+	LDBLE l_z;
 	int maxit, n1, n2;
 	LDBLE pivot;
 	int ia, ii, kk, nk, js;
diff --git a/phreeqcpp/transport.cpp b/phreeqcpp/transport.cpp
index 1887e88c..7cdba798 100644
--- a/phreeqcpp/transport.cpp
+++ b/phreeqcpp/transport.cpp
@@ -3075,7 +3075,7 @@ find_J(int icell, int jcell, LDBLE mixf, LDBLE DDt, int stagnant)
 	if (dV_dcell)
 	{
 		if (transport_step >= 100)
-			icell = icell;
+		  /* icell = icell */;
 		current_cells[icell].ele = current_cells[icell].dif = 0;
 		dum = dV_dcell * F_Re3 / tk_x2;
 		for (i = 0; i < ct[icell].J_ij_count_spec; i++)
diff --git a/phreeqcpp/utilities.cpp b/phreeqcpp/utilities.cpp
index 54247f76..a3d98b75 100644
--- a/phreeqcpp/utilities.cpp
+++ b/phreeqcpp/utilities.cpp
@@ -6,7 +6,6 @@
 #include "Solution.h"
 #include <time.h>
 
-#define register
 
 /* ---------------------------------------------------------------------- */
 int Phreeqc::
@@ -1739,7 +1738,7 @@ hsearch_multi(HashTable * Table, ENTRY item, ACTION action)
 Hash_multi(HashTable * Table, const char *Key)
 {
 	Address h, address;
-	register unsigned char *k = (unsigned char *) Key;
+	unsigned char *k = (unsigned char *) Key;
 
 	h = 0;
 	/*

From e5a7fa638bbd131eff1919fc93d1385a232603d3 Mon Sep 17 00:00:00 2001
From: Scott Charlton <charlton@usgs.gov>
Date: Tue, 14 Aug 2018 19:55:28 -0700
Subject: [PATCH 002/384] [IPhreeqc] added parens for clang++
 -Wlogical-op-parentheses

---
 phreeqcpp/transport.cpp | 4 ++--
 1 file changed, 2 insertions(+), 2 deletions(-)

diff --git a/phreeqcpp/transport.cpp b/phreeqcpp/transport.cpp
index 7cdba798..837c772e 100644
--- a/phreeqcpp/transport.cpp
+++ b/phreeqcpp/transport.cpp
@@ -973,8 +973,8 @@ void Phreeqc::
 print_punch(int i, boolean active)
 /* ---------------------------------------------------------------------- */
 {
-	if (!(cell_data[i].punch && (transport_step % punch_modulus == 0)) &&
-		!(cell_data[i].print && (transport_step % print_modulus == 0)) ||
+	if ((!(cell_data[i].punch && (transport_step % punch_modulus == 0)) &&
+               !(cell_data[i].print && (transport_step % print_modulus == 0))) ||
 		(bcon_first == 2 && i == 0) ||
 		(bcon_last == 2 && i == count_cells + 1))
 		return;

From 4c7946afb5029a3b68e91343792194cecb0c2a38 Mon Sep 17 00:00:00 2001
From: Scott R Charlton <charlton@usgs.gov>
Date: Mon, 28 Jan 2019 16:41:11 -0700
Subject: [PATCH 003/384] Added code to record git commit hash

---
 IPhreeqcLib.cpp | 4 +++-
 Version.h       | 1 +
 2 files changed, 4 insertions(+), 1 deletion(-)

diff --git a/IPhreeqcLib.cpp b/IPhreeqcLib.cpp
index df489636..2cd59d89 100644
--- a/IPhreeqcLib.cpp
+++ b/IPhreeqcLib.cpp
@@ -781,6 +781,7 @@ SetBasicCallback(int id, double (*fcn)(double x1, double x2, const char *str, vo
 	}
 	return IPQ_BADINSTANCE;
 }
+#if !defined(R_SO)
 #ifdef IPHREEQC_NO_FORTRAN_MODULE
 IPQ_RESULT
 SetBasicFortranCallback(int id, double (*fcn)(double *x1, double *x2, char *str, size_t l))
@@ -805,7 +806,8 @@ SetBasicFortranCallback(int id, double (*fcn)(double *x1, double *x2, const char
 	}
 	return IPQ_BADINSTANCE;
 }
-#endif
+#endif /* IPHREEQC_NO_FORTRAN_MODULE */
+#endif /* !defined(R_SO) */
 IPQ_RESULT
 SetCurrentSelectedOutputUserNumber(int id, int n)
 {
diff --git a/Version.h b/Version.h
index 562e2f53..94c88663 100644
--- a/Version.h
+++ b/Version.h
@@ -3,6 +3,7 @@
 #define VER_MINOR      0
 #define VER_PATCH      0
 #define VER_REVISION   0
+#define GIT_COMMIT     0000000000000000000000000000000000000000
 
 #define RELEASE_DATE           "@RELEASE_DATE@"
 

From e3ea51f8eb5ecbbdf534f630c6ead042a6c33a81 Mon Sep 17 00:00:00 2001
From: Scott Charlton <charlton@usgs.gov>
Date: Tue, 29 Jan 2019 16:04:01 -0800
Subject: [PATCH 004/384] Fixed -Wcatch-value warnings reported by CRAN

---
 IPhreeqc.cpp                 | 32 ++++++++++++++++----------------
 IPhreeqc_interface_F.cpp     |  4 ++--
 phreeqcpp/PHRQ_io_output.cpp | 10 +++++-----
 3 files changed, 23 insertions(+), 23 deletions(-)

diff --git a/IPhreeqc.cpp b/IPhreeqc.cpp
index ddb7b9ac..3b66ce82 100644
--- a/IPhreeqc.cpp
+++ b/IPhreeqc.cpp
@@ -591,7 +591,7 @@ int IPhreeqc::load_db(const char* filename)
 		this->PhreeqcPtr->phrq_io->push_istream(&ifs, false);
 		this->PhreeqcPtr->read_database();
 	}
-	catch (IPhreeqcStop)
+	catch (const IPhreeqcStop&)
 	{
 		this->close_input_files();
 	}
@@ -602,7 +602,7 @@ int IPhreeqc::load_db(const char* filename)
 		{
 			this->PhreeqcPtr->error_msg(errmsg, STOP); // throws IPhreeqcStop
 		}
-		catch (IPhreeqcStop)
+		catch (const IPhreeqcStop&)
 		{
 			// do nothing
 		}
@@ -654,7 +654,7 @@ int IPhreeqc::load_db_str(const char* input)
 		this->PhreeqcPtr->phrq_io->push_istream(&iss, false);
 		this->PhreeqcPtr->read_database();
 	}
-	catch (IPhreeqcStop)
+	catch (const IPhreeqcStop&)
 	{
 		this->close_input_files();
 	}
@@ -665,7 +665,7 @@ int IPhreeqc::load_db_str(const char* input)
 		{
 			this->PhreeqcPtr->error_msg(errmsg, STOP); // throws PhreeqcStop
 		}
-		catch (IPhreeqcStop)
+		catch (const IPhreeqcStop&)
 		{
 			// do nothing
 		}
@@ -743,7 +743,7 @@ int IPhreeqc::RunAccumulated(void)
 		// this may throw
 		this->do_run(sz_routine, &iss, NULL, NULL, NULL);
 	}
-	catch (IPhreeqcStop)
+	catch (const IPhreeqcStop&)
 	{
 		// do nothing
 	}
@@ -755,7 +755,7 @@ int IPhreeqc::RunAccumulated(void)
 		{
 			this->PhreeqcPtr->error_msg(errmsg.c_str(), STOP); // throws PhreeqcStop
 		}
-		catch (IPhreeqcStop)
+		catch (const IPhreeqcStop&)
 		{
 			// do nothing
 		}
@@ -768,7 +768,7 @@ int IPhreeqc::RunAccumulated(void)
 		{
 			this->PhreeqcPtr->error_msg(errmsg, STOP); // throws PhreeqcStop
 		}
-		catch (IPhreeqcStop)
+		catch (const IPhreeqcStop&)
 		{
 			// do nothing
 		}
@@ -814,7 +814,7 @@ int IPhreeqc::RunFile(const char* filename)
 		// this may throw
 		this->do_run(sz_routine, &ifs, NULL, NULL, NULL);
 	}
-	catch (IPhreeqcStop)
+	catch (const IPhreeqcStop&)
 	{
 		this->close_input_files();
 	}
@@ -826,7 +826,7 @@ int IPhreeqc::RunFile(const char* filename)
 		{
 			this->PhreeqcPtr->error_msg(errmsg.c_str(), STOP); // throws PhreeqcStop
 		}
-		catch (IPhreeqcStop)
+		catch (const IPhreeqcStop&)
 		{
 			// do nothing
 		}
@@ -839,7 +839,7 @@ int IPhreeqc::RunFile(const char* filename)
 		{
 			this->PhreeqcPtr->error_msg(errmsg, STOP); // throws PhreeqcStop
 		}
-		catch (IPhreeqcStop)
+		catch (const IPhreeqcStop&)
 		{
 			// do nothing
 		}
@@ -877,7 +877,7 @@ int IPhreeqc::RunString(const char* input)
 		// this may throw
 		this->do_run(sz_routine, &iss, NULL, NULL, NULL);
 	}
-	catch (IPhreeqcStop)
+	catch (const IPhreeqcStop&)
 	{
 		this->close_input_files();
 	}
@@ -889,7 +889,7 @@ int IPhreeqc::RunString(const char* input)
 		{
 			this->PhreeqcPtr->error_msg(errmsg.c_str(), STOP); // throws PhreeqcStop
 		}
-		catch (IPhreeqcStop)
+		catch (const IPhreeqcStop&)
 		{
 			// do nothing
 		}
@@ -902,7 +902,7 @@ int IPhreeqc::RunString(const char* input)
 		{
 			this->PhreeqcPtr->error_msg(errmsg, STOP); // throws PhreeqcStop
 		}
-		catch (IPhreeqcStop)
+		catch (const IPhreeqcStop&)
 		{
 			// do nothing
 		}
@@ -1761,7 +1761,7 @@ void IPhreeqc::fpunchf(const char *name, const char *format, double d)
 		ASSERT(this->SelectedOutputMap.find(this->PhreeqcPtr->current_selected_output->Get_n_user()) != this->SelectedOutputMap.end());
 		this->SelectedOutputMap[this->PhreeqcPtr->current_selected_output->Get_n_user()]->PushBackDouble(name, d);
 	}
-	catch (std::bad_alloc)
+	catch (const std::bad_alloc&)
 	{
 		this->PhreeqcPtr->malloc_error();
 	}
@@ -1780,7 +1780,7 @@ void IPhreeqc::fpunchf(const char *name, const char *format, char *s)
 		ASSERT(this->SelectedOutputMap.find(this->PhreeqcPtr->current_selected_output->Get_n_user()) != this->SelectedOutputMap.end());
 		this->SelectedOutputMap[this->PhreeqcPtr->current_selected_output->Get_n_user()]->PushBackString(name, s);
 	}
-	catch (std::bad_alloc)
+	catch (const std::bad_alloc&)
 	{
 		this->PhreeqcPtr->malloc_error();
 	}
@@ -1799,7 +1799,7 @@ void IPhreeqc::fpunchf(const char *name, const char *format, int i)
 		ASSERT(this->SelectedOutputMap.find(this->PhreeqcPtr->current_selected_output->Get_n_user()) != this->SelectedOutputMap.end());
 		this->SelectedOutputMap[this->PhreeqcPtr->current_selected_output->Get_n_user()]->PushBackLong(name, (long)i);
 	}
-	catch (std::bad_alloc)
+	catch (const std::bad_alloc&)
 	{
 		this->PhreeqcPtr->malloc_error();
 	}
diff --git a/IPhreeqc_interface_F.cpp b/IPhreeqc_interface_F.cpp
index a6e3f465..a303d15b 100644
--- a/IPhreeqc_interface_F.cpp
+++ b/IPhreeqc_interface_F.cpp
@@ -30,13 +30,13 @@ padfstring(char *dest, const char *src, int* len)
 {
     int sofar, c_len;
 
-	c_len = (int)strlen(src);
+    c_len = (int)strlen(src);
     for (sofar = 0; (sofar < *len) && (*src != '\0'); ++sofar)
         *dest++ = *src++;
 
     while (sofar++ < *len)
         *dest++ = ' ';
-	*len = c_len;
+    *len = c_len;
 }
 
 IPQ_RESULT
diff --git a/phreeqcpp/PHRQ_io_output.cpp b/phreeqcpp/PHRQ_io_output.cpp
index 149388af..eeb8c3f9 100644
--- a/phreeqcpp/PHRQ_io_output.cpp
+++ b/phreeqcpp/PHRQ_io_output.cpp
@@ -74,7 +74,7 @@ fpunchf(const char *name, const char *format, double d)
 	{
 		if (phrq_io) phrq_io->fpunchf(name, format, d);
 	}
-	catch(std::bad_alloc)
+	catch(const std::bad_alloc&)
 	{
 		malloc_error();
 	}
@@ -86,7 +86,7 @@ fpunchf(const char *name, const char *format, char * s)
 	{
 		if (phrq_io) phrq_io->fpunchf(name, format, s);
 	}
-	catch(std::bad_alloc)
+	catch(const std::bad_alloc&)
 	{
 		malloc_error();
 	}
@@ -98,7 +98,7 @@ fpunchf(const char *name, const char *format, int d)
 	{
 		if (phrq_io) phrq_io->fpunchf(name, format, d);
 	}
-	catch(std::bad_alloc)
+	catch(const std::bad_alloc&)
 	{
 		malloc_error();
 	}
@@ -136,7 +136,7 @@ fpunchf_user(int user_index, const char *format, double d)
 	{
 		if (phrq_io) phrq_io->fpunchf(name, format, (double) d);
 	}
-	catch(std::bad_alloc)
+	catch(const std::bad_alloc&)
 	{
 		malloc_error();
 	}
@@ -173,7 +173,7 @@ fpunchf_user(int user_index, const char *format, char * d)
 	{
 		if (phrq_io) phrq_io->fpunchf(name, format, d);
 	}
-	catch(std::bad_alloc)
+	catch(const std::bad_alloc&)
 	{
 		malloc_error();
 	}

From 183eaeee52a3c3f4fe80d3fc2feba5aae105cc2d Mon Sep 17 00:00:00 2001
From: Scott R Charlton <charlton@usgs.gov>
Date: Mon, 19 Aug 2019 10:40:46 -0600
Subject: [PATCH 005/384] CRAN: replaced deprecated std::ptr_fun with lambda
 function

---
 phreeqcpp/common/Parser.h | 14 +++++++++++---
 1 file changed, 11 insertions(+), 3 deletions(-)

diff --git a/phreeqcpp/common/Parser.h b/phreeqcpp/common/Parser.h
index 3bf093a1..1f329b4d 100644
--- a/phreeqcpp/common/Parser.h
+++ b/phreeqcpp/common/Parser.h
@@ -280,13 +280,21 @@ class CParser: public PHRQ_base
 // Global functions
 static inline std::string &trim_left(std::string &s)
 { 
-	s.erase(s.begin(), std::find_if(s.begin(), s.end(), std::not1(std::ptr_fun<int, int>(std::isspace)))); 
+#if (__GNUC__ && (__cplusplus >= 201103L)) || (_MSC_VER >= 1600)
+	s.erase(s.begin(), std::find_if(s.begin(), s.end(), [](int c) {return !std::isspace(c);}));
+#else
+	s.erase(s.begin(), std::find_if(s.begin(), s.end(), std::not1(std::ptr_fun<int, int>(std::isspace))));
+#endif
 	return s; 
 } 
 static inline std::string &trim_right(std::string &s)
 { 
-	s.erase(std::find_if(s.rbegin(), s.rend(), std::not1(std::ptr_fun<int, int>(std::isspace))).base(), s.end()); 
-	return s; 
+#if (__GNUC__ && (__cplusplus >= 201103L)) || (_MSC_VER >= 1600)
+	s.erase(std::find_if(s.rbegin(), s.rend(), [](int c) {return !std::isspace(c);}).base(), s.end());
+#else
+	s.erase(std::find_if(s.rbegin(), s.rend(), std::not1(std::ptr_fun<int, int>(std::isspace))).base(), s.end());
+#endif
+	return s;
 } 
 static inline std::string &trim(std::string &s)
 { 

From 9d49905cd2889622351bc6e7882e258714766055 Mon Sep 17 00:00:00 2001
From: Scott R Charlton <charlton@usgs.gov>
Date: Sat, 23 Nov 2019 21:14:02 -0700
Subject: [PATCH 006/384] IPhreeqc: ifdef'd out references to std::cerr and
 std::cout

---
 phreeqcpp/Phreeqc.cpp | 2 ++
 1 file changed, 2 insertions(+)

diff --git a/phreeqcpp/Phreeqc.cpp b/phreeqcpp/Phreeqc.cpp
index e300d820..08c747ce 100644
--- a/phreeqcpp/Phreeqc.cpp
+++ b/phreeqcpp/Phreeqc.cpp
@@ -2867,8 +2867,10 @@ Phreeqc &Phreeqc::operator=(const Phreeqc &rhs)
 	// copy Phreeqc object to this
 	//this->phrq_io = rhs.phrq_io;
 	//this->phrq_io = new PHRQ_io;
+#if !defined(R_SO)
 	this->phrq_io->Set_output_ostream(&std::cout);
 	this->phrq_io->Set_error_ostream(&std::cerr);
+#endif	
 	this->init();
 	this->initialize();
 	this->InternalCopy(&rhs);

From 195c800fafef1923ff220616b12b0c61e2050a3f Mon Sep 17 00:00:00 2001
From: Scott Charlton <charlton@usgs.gov>
Date: Sat, 18 Jan 2020 23:42:45 -0700
Subject: [PATCH 007/384] Added .gitlab-ci.yml

---
 .gitlab-ci.yml | 48 ++++++++++++++++++++++++++++++++++++++++++++++++
 1 file changed, 48 insertions(+)
 create mode 100644 .gitlab-ci.yml

diff --git a/.gitlab-ci.yml b/.gitlab-ci.yml
new file mode 100644
index 00000000..78fe8a08
--- /dev/null
+++ b/.gitlab-ci.yml
@@ -0,0 +1,48 @@
+#
+# https://code.chs.usgs.gov/coupled/subtrees/phreeqc-commanuscript-cgfinal-examples-com
+#
+image: buildpack-deps:bionic-scm
+
+stages:
+  - trigger
+
+before_script:
+  - eval $(ssh-agent -s)
+  - echo "${SSH_PRIVATE_KEY_ENC}" | base64 --decode | tr -d '\r' | ssh-add -
+  - mkdir -p ~/.ssh
+  - chmod 700 ~/.ssh
+  - ssh-keyscan ${CI_SERVER_HOST} >> ~/.ssh/known_hosts
+  - chmod 644 ~/.ssh/known_hosts
+  - git config --global user.email "darth@empire.com"
+  - git config --global user.name "Darth Vader"
+ 
+trigger-downstream:
+  stage: trigger
+  ##
+  ## Only run if on the master branch and the variable GROUP is set
+  ##
+  ## change this to
+  ## only:
+  ##  - master@$GROUP/subtrees/phreeqc-commanuscript-cgfinal-examples-com
+  ## and set GROUP to coupled before merge
+  only:
+    refs:
+      - master
+    variables:
+      - $GROUP
+
+  ## Downstream Projects
+  ## triggers and ids are stored at the group level
+  ## iphreeqc https://code.chs.usgs.gov/coupled/iphreeqc
+  ## iphreeqccom https://code.chs.usgs.gov/coupled/iphreeqccom
+  ## phreeqc https://code.chs.usgs.gov/coupled/phreeqc
+  script:
+    - echo triggering iphreeqc
+    - curl -X POST -F token=${IPHREEQC_TRIGGER} -F ref=master https://code.chs.usgs.gov/api/v4/projects/${IPHREEQC_ID}/trigger/pipeline
+    - echo triggering iphreeqccom
+    - curl -X POST -F token=${IPHREEQCCOM_TRIGGER} -F ref=master https://code.chs.usgs.gov/api/v4/projects/${IPHREEQCCOM_ID}/trigger/pipeline
+    - echo triggering phreeqc
+    - curl -X POST -F token=${PHREEQC_TRIGGER} -F ref=master https://code.chs.usgs.gov/api/v4/projects/${PHREEQC_ID}/trigger/pipeline
+
+  ## Upstream Projects
+  ## none

From 5f6538350dde5bff0d824283a6777fcd5db35016 Mon Sep 17 00:00:00 2001
From: Scott Charlton <charlton@usgs.gov>
Date: Sat, 18 Jan 2020 23:42:45 -0700
Subject: [PATCH 008/384] Added .gitlab-ci.yml

---
 .gitlab-ci.yml                  | 122 ++++++++++++++++++++++++++++++++
 phreeqcpp/.gitlab-ci.yml        | 110 ++++++++++++++++++++++++++++
 phreeqcpp/common/.gitlab-ci.yml |  45 ++++++++++++
 3 files changed, 277 insertions(+)
 create mode 100644 .gitlab-ci.yml
 create mode 100644 phreeqcpp/.gitlab-ci.yml
 create mode 100644 phreeqcpp/common/.gitlab-ci.yml

diff --git a/.gitlab-ci.yml b/.gitlab-ci.yml
new file mode 100644
index 00000000..129da58f
--- /dev/null
+++ b/.gitlab-ci.yml
@@ -0,0 +1,122 @@
+#
+# https://code.chs.usgs.gov/coupled/subtrees/iphreeqc-src
+#
+image: buildpack-deps:bionic-scm
+
+stages:
+  - sync
+  - trigger
+
+before_script:
+  - eval $(ssh-agent -s)
+  - echo "${SSH_PRIVATE_KEY_ENC}" | base64 --decode | tr -d '\r' | ssh-add -
+  - mkdir -p ~/.ssh
+  - chmod 700 ~/.ssh
+  - ssh-keyscan ${CI_SERVER_HOST} >> ~/.ssh/known_hosts
+  - chmod 644 ~/.ssh/known_hosts
+  - git config --global user.email "darth@empire.com"
+  - git config --global user.name "Darth Vader"
+ 
+subtree-sync:
+  stage: sync
+
+  ##
+  ## Only run if on the master branch and the variable GROUP is set
+  ##
+  ## change this to
+  ## only:
+  ##  - master@$GROUP/subtrees/iphreeqc-src
+  ## and set GROUP to coupled before merge
+  only:
+    refs:
+      - master
+    variables:
+      - $GROUP
+
+  script:
+    ##
+    ## Must re-clone in order for the subtree merge to work
+    ## tried re-setting the url for the origin but didn't work
+    ##
+    - cd ..
+    - rm -rf ${CI_PROJECT_NAME}
+    - git clone git@${CI_SERVER_HOST}:${CI_PROJECT_PATH}.git
+    - cd ${CI_PROJECT_NAME}
+
+    ##
+    ## Sync subtrees
+    ##
+    - |
+      #!/bin/bash -ex
+      #
+      # IPhreeqc/              git@${CI_SERVER_HOST}:${GROUP}/IPhreeqc.git
+      # ├─database/            ├─git@${CI_SERVER_HOST}:${GROUP}/subtrees/phreeqc3-database.git                                   database
+      # ├─examples/            │ └─examples
+      # │ ├─c/                 │   ├─git@${CI_SERVER_HOST}:${GROUP}/subtrees/phreeqc-COMManuscript-CGfinal-examples-c.git        examples/c
+      # │ ├─com/               │   ├─git@${CI_SERVER_HOST}:${GROUP}/subtrees/phreeqc-COMManuscript-CGfinal-examples-com.git      examples/com
+      # │ └─fortran/           │   └─git@${CI_SERVER_HOST}:${GROUP}/subtrees/phreeqc-COMManuscript-CGfinal-examples-fortran.git  examples/fortran
+      # ├─phreeqc3-doc/        ├─git@${CI_SERVER_HOST}:${GROUP}/subtrees/phreeqc3-doc.git                                        phreeqc3-doc
+      # ├─phreeqc3-examples/   ├─git@${CI_SERVER_HOST}:${GROUP}/subtrees/phreeqc3-examples.git                                   phreeqc3-examples
+      # └─src/                 └─git@${CI_SERVER_HOST}:${GROUP}/subtrees/IPhreeqc-src.git                                        src
+      #   └─phreeqcpp/           └─git@${CI_SERVER_HOST}:${GROUP}/subtrees/phreeqc3-src.git                                      src/phreeqcpp
+      #     └─common/              └─git@${CI_SERVER_HOST}:${GROUP}/subtrees/phreeqc3-src-common.git                             src/phreeqcpp/common
+      #
+      # IPhreeqc-src/        git@${CI_SERVER_HOST}:${GROUP}/subtrees/IPhreeqc-src.git
+      # └─phreeqcpp/         └─git@${CI_SERVER_HOST}:${GROUP}/subtrees/phreeqc3-src.git                                        phreeqcpp
+      #   └─common/            └─git@${CI_SERVER_HOST}:${GROUP}/subtrees/phreeqc3-src-common.git                               phreeqcpp/common
+
+      git_subtree() {
+        git subtree "${1}" --prefix="${2}" "${4}" master 2>&1 | grep -v "^[[:digit:]].*/[[:digit:]].*"
+      }
+
+      declare -A urls=( \
+        ["phreeqc3-src"]="git@${CI_SERVER_HOST}:${GROUP}/subtrees/phreeqc3-src.git" \
+      )
+
+      declare -A prefixes=( \
+        ["phreeqc3-src"]="phreeqcpp" \
+      )
+
+      export GIT_EDITOR=true
+
+      for remote in "${!urls[@]}"; do
+        git_subtree "pull" "${prefixes[$remote]}" "$remote" "${urls[$remote]}"
+      done
+
+      for remote in "${!urls[@]}"; do
+        git_subtree "push" "${prefixes[$remote]}" "$remote" "${urls[$remote]}"
+      done
+
+      git push origin master
+      git status
+
+trigger-downstream:
+  stage: trigger
+  ##
+  ## Only run if on the master branch and the variable GROUP is set
+  ##
+  ## change this to
+  ## only:
+  ##  - master@$GROUP/subtrees/iphreeqc-src
+  ## and set GROUP to coupled before merge
+  only:
+    refs:
+      - master
+    variables:
+      - $GROUP
+
+  ## Downstream Projects
+  ## triggers and ids are stored at the group level
+  ## iphreeqc https://code.chs.usgs.gov/coupled/iphreeqc
+  ## iphreeqccom https://code.chs.usgs.gov/coupled/iphreeqccom
+  ## phreeqcrm-src https://code.chs.usgs.gov/coupled/subtrees/phreeqcrm-src
+  script:
+    - echo triggering iphreeqc
+    - curl -X POST -F token=${IPHREEQC_TRIGGER} -F ref=master https://code.chs.usgs.gov/api/v4/projects/${IPHREEQC_ID}/trigger/pipeline
+    - echo triggering iphreeqccom
+    - curl -X POST -F token=${IPHREEQCCOM_TRIGGER} -F ref=master https://code.chs.usgs.gov/api/v4/projects/${IPHREEQCCOM_ID}/trigger/pipeline
+    - echo triggering phreeqcrm-src
+    - curl -X POST -F token=${PHREEQCRM_SRC_TRIGGER} -F ref=master https://code.chs.usgs.gov/api/v4/projects/${PHREEQCRM_SRC_ID}/trigger/pipeline
+
+  ## Upstream Projects
+  ## phreeqc3-src https://code.chs.usgs.gov/coupled/subtrees/phreeqc3-src
diff --git a/phreeqcpp/.gitlab-ci.yml b/phreeqcpp/.gitlab-ci.yml
new file mode 100644
index 00000000..a1e8f4d3
--- /dev/null
+++ b/phreeqcpp/.gitlab-ci.yml
@@ -0,0 +1,110 @@
+#
+# https://code.chs.usgs.gov/coupled/subtrees/phreeqc3-src
+#
+image: buildpack-deps:bionic-scm
+
+stages:
+  - sync
+  - trigger
+
+before_script:
+  - eval $(ssh-agent -s)
+  - echo "${SSH_PRIVATE_KEY_ENC}" | base64 --decode | tr -d '\r' | ssh-add -
+  - mkdir -p ~/.ssh
+  - chmod 700 ~/.ssh
+  - ssh-keyscan ${CI_SERVER_HOST} >> ~/.ssh/known_hosts
+  - chmod 644 ~/.ssh/known_hosts
+  - git config --global user.email "darth@empire.com"
+  - git config --global user.name "Darth Vader"
+ 
+subtree-sync:
+  stage: sync
+
+  ##
+  ## Only run if on the master branch and the variable GROUP is set
+  ##
+  ## change this to
+  ## only:
+  ##  - master@$GROUP/subtrees/phreeqc3-src
+  ## and set GROUP to coupled before merge
+  only:
+    refs:
+      - master
+    variables:
+      - $GROUP
+  
+  script:
+    ##
+    ## Must re-clone in order for the subtree merge to work
+    ## tried re-setting the url for the origin but didn't work
+    ##
+    - cd ..
+    - rm -rf ${CI_PROJECT_NAME}
+    - git clone git@${CI_SERVER_HOST}:${CI_PROJECT_PATH}.git
+    - cd ${CI_PROJECT_NAME}
+
+    ##
+    ## Sync subtrees
+    ##
+    - |
+      #!/bin/bash -ex
+      #
+      # phreeqc3/        git@${CI_SERVER_HOST}:${GROUP}/phreeqc3.git
+      # ├─database/      ├─git@${CI_SERVER_HOST}:${GROUP}/subtrees/phreeqc3-database.git            database
+      # ├─doc/           ├─git@${CI_SERVER_HOST}:${GROUP}/subtrees/phreeqc3-doc.git                 doc
+      # ├─examples/      ├─git@${CI_SERVER_HOST}:${GROUP}/subtrees/phreeqc3-examples.git            examples
+      # └─src/           └─git@${CI_SERVER_HOST}:${GROUP}/subtrees/phreeqc3-src.git                 src
+      #   └─common/        └─git@${CI_SERVER_HOST}:${GROUP}/subtrees/phreeqc3-src-common.git        src/common
+
+      git_subtree() {
+        git subtree "${1}" --prefix="${2}" "${4}" master 2>&1 | grep -v "^[[:digit:]].*/[[:digit:]].*"
+      }
+
+      declare -A urls=( \
+        ["phreeqc3-src-common"]="git@${CI_SERVER_HOST}:${GROUP}/subtrees/phreeqc3-src-common.git" \
+      )
+
+      declare -A prefixes=( \
+        ["phreeqc3-src-common"]="common" \
+      )
+
+      export GIT_EDITOR=true
+
+      for remote in "${!urls[@]}"; do
+        git_subtree "pull" "${prefixes[$remote]}" "$remote" "${urls[$remote]}"
+      done
+
+      for remote in "${!urls[@]}"; do
+        git_subtree "push" "${prefixes[$remote]}" "$remote" "${urls[$remote]}"
+      done
+
+      git push origin master
+      git status
+
+trigger-downstream:
+  stage: trigger
+  ##
+  ## Only run if on the master branch and the variable GROUP is set
+  ##
+  ## change this to
+  ## only:
+  ##  - master@$GROUP/subtrees/phreeqc3-src
+  ## and set GROUP to coupled before merge
+  only:
+    refs:
+      - master
+    variables:
+      - $GROUP
+
+  ## Downstream Projects
+  ## triggers and ids are stored at the group level
+  ## iphreeqc-src https://code.chs.usgs.gov/coupled/subtrees/iphreeqc-src
+  ## phreeqc3     https://code.chs.usgs.gov/coupled/phreeqc3
+  script:
+    - echo triggering iphreeqc-src
+    - curl -X POST -F token=${IPHREEQC_SRC_TRIGGER} -F ref=master https://code.chs.usgs.gov/api/v4/projects/${IPHREEQC_SRC_ID}/trigger/pipeline
+    - echo triggering phreeqc3
+    - curl -X POST -F token=${PHREEQC3_TRIGGER} -F ref=master https://code.chs.usgs.gov/api/v4/projects/${PHREEQC3_ID}/trigger/pipeline
+
+  ## Upstream Projects
+  ## phreeqc3-src-common https://code.chs.usgs.gov/coupled/subtrees/phreeqc3-src-common
diff --git a/phreeqcpp/common/.gitlab-ci.yml b/phreeqcpp/common/.gitlab-ci.yml
new file mode 100644
index 00000000..6c7d5573
--- /dev/null
+++ b/phreeqcpp/common/.gitlab-ci.yml
@@ -0,0 +1,45 @@
+#
+# https://code.chs.usgs.gov/coupled/subtrees/phreeqc3-src-common
+#
+image: buildpack-deps:bionic-scm
+
+stages:
+  - trigger
+
+before_script:
+  - eval $(ssh-agent -s)
+  - echo "${SSH_PRIVATE_KEY_ENC}" | base64 --decode | tr -d '\r' | ssh-add -
+  - mkdir -p ~/.ssh
+  - chmod 700 ~/.ssh
+  - ssh-keyscan ${CI_SERVER_HOST} >> ~/.ssh/known_hosts
+  - chmod 644 ~/.ssh/known_hosts
+  - git config --global user.email "darth@empire.com"
+  - git config --global user.name "Darth Vader"
+ 
+trigger-downstream:
+  stage: trigger
+  ##
+  ## Only run if on the master branch and the variable GROUP is set
+  ##
+  ## change this to
+  ## only:
+  ##  - master@$GROUP/subtrees/phreeqc3-src-common
+  ## and set GROUP to coupled before merge
+  only:
+    refs:
+      - master
+    variables:
+      - $GROUP
+
+  ## Downstream Projects
+  ## triggers and ids are stored at the group level
+  ## phreeqc3-src https://code.chs.usgs.gov/coupled/subtrees/phreeqc3-src
+  ## wphast       https://code.chs.usgs.gov/coupled/wphast
+  script:
+    - echo triggering phreeqc3-src
+    - curl -X POST -F token=${PHREEQC3_SRC_TRIGGER} -F ref=master https://code.chs.usgs.gov/api/v4/projects/${PHREEQC3_SRC_ID}/trigger/pipeline
+    - echo triggering wphast
+    - curl -X POST -F token=${WPHAST_TRIGGER} -F ref=master https://code.chs.usgs.gov/api/v4/projects/${WPHAST_ID}/trigger/pipeline
+    
+  ## Upstream Projects
+  ## none

From e221f73ce7a2bd53b8fa678729f1811a81b788d7 Mon Sep 17 00:00:00 2001
From: "Charlton, Scott R" <charlton@usgs.gov>
Date: Tue, 25 Aug 2020 12:17:54 -0600
Subject: [PATCH 009/384] implemented Get/SetErrorOn

---
 IPhreeqc.cpp             | 15 ++++++++++++++
 IPhreeqc.f.inc           |  2 ++
 IPhreeqc.f90.inc         | 17 ++++++++++++++++
 IPhreeqc.h               | 44 ++++++++++++++++++++++++++++++++++++++++
 IPhreeqc.hpp             | 19 ++++++++++++++++-
 IPhreeqcF.f              | 21 +++++++++++++++++++
 IPhreeqcLib.cpp          | 30 +++++++++++++++++++++++++++
 IPhreeqc_interface.F90   | 36 ++++++++++++++++++++++++++++++++
 IPhreeqc_interface_F.cpp | 12 +++++++++++
 IPhreeqc_interface_F.h   |  4 ++++
 fimpl.h                  |  8 ++++++++
 fwrap.cpp                | 12 +++++++++++
 fwrap.h                  |  4 ++++
 13 files changed, 223 insertions(+), 1 deletion(-)

diff --git a/IPhreeqc.cpp b/IPhreeqc.cpp
index b24c4cb2..426465f5 100644
--- a/IPhreeqc.cpp
+++ b/IPhreeqc.cpp
@@ -213,9 +213,19 @@ bool IPhreeqc::GetErrorFileOn(void)const
 	return this->ErrorFileOn;
 }
 
+bool IPhreeqc::GetErrorOn(void)const
+{
+	return this->Get_error_on();
+}
+
 const char* IPhreeqc::GetErrorString(void)
 {
 	static const char err_msg[] = "GetErrorString: ErrorStringOn not set.\n";
+	static const char err_msg2[] = "GetErrorString: ErrorOn not set.\n";
+	if (!this->error_on)
+	{
+		return err_msg2;
+	}
 	if (!this->ErrorStringOn)
 	{
 		return err_msg;
@@ -973,6 +983,11 @@ void IPhreeqc::SetErrorFileOn(bool bValue)
 	this->ErrorFileOn = bValue;
 }
 
+void IPhreeqc::SetErrorOn(bool bValue)
+{
+	this->Set_error_on(bValue);
+}
+
 void IPhreeqc::SetErrorStringOn(bool bValue)
 {
 	this->ErrorStringOn = bValue;
diff --git a/IPhreeqc.f.inc b/IPhreeqc.f.inc
index 97ead48c..ebe942f8 100644
--- a/IPhreeqc.f.inc
+++ b/IPhreeqc.f.inc
@@ -54,6 +54,7 @@
       INTEGER(KIND=4) GetDumpStringLineCount
       LOGICAL(KIND=4) GetDumpStringOn
       LOGICAL(KIND=4) GetErrorFileOn
+      LOGICAL(KIND=4) GetErrorOn
       INTEGER(KIND=4) GetErrorStringLine
       INTEGER(KIND=4) GetErrorStringLineCount
       LOGICAL(KIND=4) GetLogFileOn      
@@ -78,6 +79,7 @@
       INTEGER(KIND=4) SetDumpFileOn
       INTEGER(KIND=4) SetDumpStringOn
       INTEGER(KIND=4) SetErrorFileOn
+      INTEGER(KIND=4) SetErrorOn
       INTEGER(KIND=4) SetErrorStringOn
       INTEGER(KIND=4) SetLogFileName
       INTEGER(KIND=4) SetLogFileOn
diff --git a/IPhreeqc.f90.inc b/IPhreeqc.f90.inc
index 1d6d2ade..77cc6a35 100644
--- a/IPhreeqc.f90.inc
+++ b/IPhreeqc.f90.inc
@@ -147,6 +147,14 @@
        END INTERFACE
 
 
+       INTERFACE
+        FUNCTION GetErrorOn(ID)
+         INTEGER(KIND=4),  INTENT(IN)  :: ID
+         LOGICAL(KIND=4)               :: GetErrorOn
+        END FUNCTION GetErrorOn
+       END INTERFACE
+
+
        INTERFACE
         SUBROUTINE GetErrorStringLine(ID,N,LINE)
          INTEGER(KIND=4),  INTENT(IN)  :: ID
@@ -496,6 +504,15 @@
        END INTERFACE
 
 
+       INTERFACE
+        FUNCTION SetErrorOn(ID,ERR_ON)
+         INTEGER(KIND=4),  INTENT(IN) :: ID
+         LOGICAL(KIND=4),  INTENT(IN) :: ERR_ON
+         INTEGER(KIND=4)              :: SetErrorOn
+        END FUNCTION SetErrorOn
+       END INTERFACE
+
+
        INTERFACE
         FUNCTION SetErrorStringOn(ID,ERR_STRING_ON)
          INTEGER(KIND=4),  INTENT(IN) :: ID
diff --git a/IPhreeqc.h b/IPhreeqc.h
index cf60f878..93adac90 100644
--- a/IPhreeqc.h
+++ b/IPhreeqc.h
@@ -433,6 +433,25 @@ extern "C" {
  */
 	IPQ_DLL_EXPORT int         GetErrorFileOn(int id);
 
+/**
+ *  Retrieves the current value of the error on switch.
+ *  @param id            The instance id returned from @ref CreateIPhreeqc.
+ *  @return              Non-zero if errors are generated, 0 (zero) otherwise.
+ *  @see                 SetErrorOn
+ *  @par Fortran90 Interface:
+ *  @htmlonly
+ *  <CODE>
+ *  <PRE>
+ *  FUNCTION GetErrorOn(ID)
+ *    INTEGER(KIND=4),  INTENT(IN)  :: ID
+ *    LOGICAL(KIND=4)               :: GetErrorOn
+ *  END FUNCTION GetErrorOn
+ *  </PRE>
+ *  </CODE>
+ *  @endhtmlonly
+ */
+	IPQ_DLL_EXPORT int         GetErrorOn(int id);
+
 
 /**
  *  Retrieves the error messages from the last call to @ref RunAccumulated, @ref RunFile, @ref RunString, @ref LoadDatabase, or @ref LoadDatabaseString.
@@ -1852,6 +1871,31 @@ Headings
  */
 	IPQ_DLL_EXPORT IPQ_RESULT  SetErrorFileOn(int id, int error_on);
 
+/**
+ *  Sets the error switch on or off.  This switch controls whether or not
+ *  error messages are generated and displayed.  The initial setting after calling
+ *  @ref CreateIPhreeqc is on.
+ *  @param id                   The instance id returned from @ref CreateIPhreeqc.
+ *  @param error_on             If non-zero, writes errors to the error file and error string; if zero, no errors are written to the error file or stored in the error string.
+ *  @retval IPQ_OK              Success.
+ *  @retval IPQ_BADINSTANCE     The given id is invalid.
+ *  @see                        GetErrorOn, GetErrorStringLine, GetErrorStringLineCount, OutputErrorString
+ *  @par Fortran90 Interface:
+ *  @htmlonly
+ *  <CODE>
+ *  <PRE>
+ *  FUNCTION SetErrorOn(ID,ERR_ON)
+ *    INTEGER(KIND=4),  INTENT(IN)  :: ID
+ *    LOGICAL(KIND=4),  INTENT(IN)  :: ERR_ON
+ *    INTEGER(KIND=4)               :: SetErrorOn
+ *  END FUNCTION SetErrorOn
+ *  </PRE>
+ *  </CODE>
+ *  @endhtmlonly
+ */
+	IPQ_DLL_EXPORT IPQ_RESULT  SetErrorOn(int id, int error_on);
+
+
 /**
  *  Sets the error string switch on or off.  This switch controls whether or not the data normally sent
  *  to the error file are stored in a buffer for retrieval.  The initial setting after calling
diff --git a/IPhreeqc.hpp b/IPhreeqc.hpp
index c6111f30..ce668b40 100644
--- a/IPhreeqc.hpp
+++ b/IPhreeqc.hpp
@@ -193,6 +193,14 @@ public:
 	 */
 	bool                     GetErrorFileOn(void)const;
 
+	/**
+	 *  Retrieves the current value of the error switch.
+	 *  @retval true            Error messages are sent to the error file and to the string buffer
+	 *  @retval false           No errors are sent.
+	 *  @see                    SetErrorOn
+	 */
+	bool                     GetErrorOn(void)const;
+
 	/**
 	 *  Retrieves the error messages from the last call to @ref RunAccumulated, @ref RunFile, @ref RunString, @ref LoadDatabase, or @ref LoadDatabaseString.
 	 *  @return                 A null terminated string containing error messages.
@@ -768,12 +776,21 @@ public:
 	/**
 	 *  Sets the error file switch on or off.  This switch controls whether or not
 	 *  error messages are written to the <B><I>phreeqc.id.err</I></B> (where id is obtained from @ref GetId) file.
-	 *  The initial setting is false.
+	 *  The initial setting is true.
 	 *  @param bValue           If true, writes errors to the error file; if false, no errors are written to the error file.
 	 *  @see                    GetErrorStringLine, GetErrorStringLineCount, GetErrorFileOn, OutputErrorString
 	 */
 	void                     SetErrorFileOn(bool bValue);
 
+	/**
+	 *  Sets the error switch on or off.  This switch controls whether
+	 *  error messages are are generated and displayed.
+	 *  The initial setting is true.
+	 *  @param bValue           If true, error messages are sent to the error file and error string buffer; if false, no error messages are generated.
+	 *  @see                    GetErrorOn, GetErrorStringLine, GetErrorStringLineCount, GetErrorFileOn, OutputErrorString
+	 */
+	void                     SetErrorOn(bool bValue);
+
 	/**
 	 *  Sets the error string switch on or off.  This switch controls whether or not the data normally sent
 	 *  to the error file are stored in a buffer for retrieval.  The initial setting is true.
diff --git a/IPhreeqcF.f b/IPhreeqcF.f
index c5586dc6..856700ba 100644
--- a/IPhreeqcF.f
+++ b/IPhreeqcF.f
@@ -145,6 +145,18 @@
           GetErrorFileOn = .TRUE.
         ENDIF
       END FUNCTION GetErrorFileOn
+!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
+      FUNCTION GetErrorOn(ID)
+        IMPLICIT NONE
+        INTEGER(KIND=4) :: ID
+        LOGICAL(KIND=4) :: GetErrorOn
+        INTEGER(KIND=4) :: GetErrorOnF
+        IF (GetErrorOnF(ID).EQ.0) THEN
+          GetErrorOn = .FALSE.
+        ELSE
+          GetErrorOn = .TRUE.
+        ENDIF
+      END FUNCTION GetErrorOn
 !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
 ! GetErrorString      
 !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
@@ -536,6 +548,15 @@
         INTEGER(KIND=4) :: SetErrorFileOnF
         SetErrorFileOn = SetErrorFileOnF(ID,ERROR_ON)
       END FUNCTION SetErrorFileOn
+!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
+      FUNCTION SetErrorOn(ID,ERROR_ON)
+        IMPLICIT NONE
+        INTEGER(KIND=4) :: ID
+        LOGICAL(KIND=4) :: ERROR_ON
+        INTEGER(KIND=4) :: SetErrorOn
+        INTEGER(KIND=4) :: SetErrorOnF
+        SetErrorOn = SetErrorOnF(ID,ERROR_ON)
+      END FUNCTION SetErrorOn
 !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
       FUNCTION SetErrorStringOn(ID,ERROR_STRING_ON)
         IMPLICIT NONE
diff --git a/IPhreeqcLib.cpp b/IPhreeqcLib.cpp
index 2cd59d89..b57755ab 100644
--- a/IPhreeqcLib.cpp
+++ b/IPhreeqcLib.cpp
@@ -236,6 +236,24 @@ GetErrorFileOn(int id)
 	return IPQ_BADINSTANCE;
 }
 
+int
+GetErrorOn(int id)
+{
+	IPhreeqc* IPhreeqcPtr = IPhreeqcLib::GetInstance(id);
+	if (IPhreeqcPtr)
+	{
+		if (IPhreeqcPtr->GetErrorOn())
+		{
+			return 1;
+		}
+		else
+		{
+			return 0;
+		}
+	}
+	return IPQ_BADINSTANCE;
+}
+
 const char*
 GetErrorString(int id)
 {
@@ -884,6 +902,18 @@ SetErrorFileOn(int id, int value)
 	return IPQ_BADINSTANCE;
 }
 
+IPQ_RESULT
+SetErrorOn(int id, int value)
+{
+	IPhreeqc* IPhreeqcPtr = IPhreeqcLib::GetInstance(id);
+	if (IPhreeqcPtr)
+	{
+		IPhreeqcPtr->SetErrorOn(value != 0);
+		return IPQ_OK;
+	}
+	return IPQ_BADINSTANCE;
+}
+
 IPQ_RESULT
 SetErrorStringOn(int id, int value)
 {
diff --git a/IPhreeqc_interface.F90 b/IPhreeqc_interface.F90
index 96ac3cf7..6c726c83 100644
--- a/IPhreeqc_interface.F90
+++ b/IPhreeqc_interface.F90
@@ -289,6 +289,22 @@ LOGICAL FUNCTION GetErrorFileOn(id)
     return
 END FUNCTION GetErrorFileOn
 
+LOGICAL FUNCTION GetErrorOn(id)
+    USE ISO_C_BINDING
+    IMPLICIT NONE
+    INTERFACE
+        INTEGER(KIND=C_INT) FUNCTION GetErrorOnF(id) &
+            BIND(C, NAME='GetErrorOnF')
+            USE ISO_C_BINDING
+            IMPLICIT NONE
+            INTEGER(KIND=C_INT), INTENT(in) :: id
+        END FUNCTION GetErrorOnF
+    END INTERFACE
+    INTEGER, INTENT(in) :: id
+    GetErrorOn = (GetErrorOnF(id) .ne. 0)
+    return
+END FUNCTION GetErrorOn
+
 INTEGER FUNCTION GetErrorStringLineCount(id)
     USE ISO_C_BINDING
     IMPLICIT NONE
@@ -1049,6 +1065,26 @@ INTEGER FUNCTION SetErrorFileOn(id, error_file_on)
     return
 END FUNCTION SetErrorFileOn
 
+INTEGER FUNCTION SetErrorOn(id, error_on)
+    USE ISO_C_BINDING
+    IMPLICIT NONE
+    INTERFACE
+        INTEGER(KIND=C_INT) FUNCTION SetErrorOnF(id, error_on) &
+            BIND(C, NAME='SetErrorOnF')
+            USE ISO_C_BINDING
+            IMPLICIT NONE
+            INTEGER(KIND=C_INT), INTENT(in) :: id, error_on
+        END FUNCTION SetErrorOnF
+    END INTERFACE
+    INTEGER, INTENT(in) :: id
+    LOGICAL, INTENT(in) :: error_on
+    INTEGER :: tf = 0
+    tf = 0
+    if (error_on) tf = 1
+    SetErrorOn = SetErrorOnF(id, tf)
+    return
+END FUNCTION SetErrorOn
+
 INTEGER FUNCTION SetErrorStringOn(id, error_string_on)
     USE ISO_C_BINDING
     IMPLICIT NONE
diff --git a/IPhreeqc_interface_F.cpp b/IPhreeqc_interface_F.cpp
index 8e406e82..ab1125de 100644
--- a/IPhreeqc_interface_F.cpp
+++ b/IPhreeqc_interface_F.cpp
@@ -145,6 +145,12 @@ GetErrorFileOnF(int *id)
 	return ::GetErrorFileOn(*id);
 }
 
+int
+GetErrorOnF(int *id)
+{
+	return ::GetErrorOn(*id);
+}
+
 /*
 GetErrorStringF
 */
@@ -457,6 +463,12 @@ SetErrorFileOnF(int *id, int* error_file_on)
 	return ::SetErrorFileOn(*id, *error_file_on);
 }
 
+IPQ_RESULT
+SetErrorOnF(int *id, int* error_on)
+{
+	return ::SetErrorOn(*id, *error_on);
+}
+
 IPQ_RESULT
 SetErrorStringOnF(int *id, int* error_string_on)
 {
diff --git a/IPhreeqc_interface_F.h b/IPhreeqc_interface_F.h
index 660dcd38..d1c3e2a3 100644
--- a/IPhreeqc_interface_F.h
+++ b/IPhreeqc_interface_F.h
@@ -25,6 +25,7 @@
 #define GetDumpStringOnF                    FC_FUNC (getdumpstringonf,                    GETDUMPSTRINGONF)
 #define GetErrorFileNameF                   FC_FUNC (geterrorfilenamef,                   GETERRORFILENAMEF)
 #define GetErrorFileOnF                     FC_FUNC (geterrorfileonf,                     GETERRORFILEONF)
+#define GetErrorOnF                         FC_FUNC (geterroronf,                         GETERRORONF)
 #define GetErrorStringLineF                 FC_FUNC (geterrorstringlinef,                 GETERRORSTRINGLINEF)
 #define GetErrorStringLineCountF            FC_FUNC (geterrorstringlinecountf,            GETERRORSTRINGLINECOUNTF)
 #define GetErrorStringOnF                   FC_FUNC (geterrorstringonf,                   GETERRORSTRINGONF)
@@ -66,6 +67,7 @@
 #define SetDumpStringOnF                    FC_FUNC (setdumpstringonf,                    SETDUMPSTRINGONF)
 #define SetErrorFileNameF                   FC_FUNC (seterrorfilenamef,                   SETERRORFILENAMEF)
 #define SetErrorFileOnF                     FC_FUNC (seterrorfileonf,                     SETERRORFILEONF)
+#define SetErrorOnF                         FC_FUNC (seterroronf,                         SETERRORONF)
 #define SetErrorStringOnF                   FC_FUNC (seterrorstringonf,                   SETERRORSTRINGONF)
 #define SetLogFileNameF                     FC_FUNC (setlogfilenamef,                     SETLOGFILENAMEF)
 #define SetLogFileOnF                       FC_FUNC (setlogfileonf,                       SETLOGFILEONF)
@@ -99,6 +101,7 @@ extern "C" {
   IPQ_DLL_EXPORT int        GetDumpStringOnF(int *id);
   IPQ_DLL_EXPORT void       GetErrorFileNameF(int *id, char* filename, int* filename_length);
   IPQ_DLL_EXPORT int        GetErrorFileOnF(int *id);
+  IPQ_DLL_EXPORT int        GetErrorOnF(int *id);
   IPQ_DLL_EXPORT void       GetErrorStringLineF(int *id, int* n, char* line, int* line_length);
   IPQ_DLL_EXPORT int        GetErrorStringLineCountF(int *id);
   IPQ_DLL_EXPORT int        GetErrorStringOnF(int *id);
@@ -144,6 +147,7 @@ extern "C" {
   IPQ_DLL_EXPORT IPQ_RESULT SetDumpStringOnF(int *id, int* dump_string_on);
   IPQ_DLL_EXPORT IPQ_RESULT SetErrorFileNameF(int *id, char* fname);
   IPQ_DLL_EXPORT IPQ_RESULT SetErrorFileOnF(int *id, int* error_file_on);
+  IPQ_DLL_EXPORT IPQ_RESULT SetErrorOnF(int *id, int* error_on);
   IPQ_DLL_EXPORT IPQ_RESULT SetErrorStringOnF(int *id, int* error_string_on);
   IPQ_DLL_EXPORT IPQ_RESULT SetLogFileNameF(int *id, char* fname);
   IPQ_DLL_EXPORT IPQ_RESULT SetLogFileOnF(int *id, int* log_file_on);
diff --git a/fimpl.h b/fimpl.h
index e01095f6..de9eb214 100644
--- a/fimpl.h
+++ b/fimpl.h
@@ -63,6 +63,10 @@ IPQ_DLL_EXPORT int  IPQ_DECL IPQ_CASE_UND(geterrorfileon, GETERRORFILEON, geterr
 {
 	return GetErrorFileOnF(id);
 }
+IPQ_DLL_EXPORT int  IPQ_DECL IPQ_CASE_UND(geterroron, GETERRORON, geterroron_, GETERRORON_)(int *id)
+{
+	return GetErrorOnF(id);
+}
 // GetErrorString
 IPQ_DLL_EXPORT void IPQ_DECL IPQ_CASE_UND(geterrorstringline, GETERRORSTRINGLINE, geterrorstringline_, GETERRORSTRINGLINE_)(int *id, int *n, char* line, size_t line_length)
 {
@@ -232,6 +236,10 @@ IPQ_DLL_EXPORT int  IPQ_DECL IPQ_CASE_UND(seterrorfileon, SETERRORFILEON, seterr
 {
 	return SetErrorFileOnF(id, error_on);
 }
+IPQ_DLL_EXPORT int  IPQ_DECL IPQ_CASE_UND(seterroron, SETERRORON, seterroron_, SETERRORON_)(int *id, int *error_on)
+{
+	return SetErrorOnF(id, error_on);
+}
 IPQ_DLL_EXPORT int  IPQ_DECL IPQ_CASE_UND(seterrorstringon, SETERRORSTRINGON, seterrorstringon_, SETERRORSTRINGON_)(int *id, int *error_string_on)
 {
 	return SetErrorStringOnF(id, error_string_on);
diff --git a/fwrap.cpp b/fwrap.cpp
index ae23e5dd..2c096f93 100644
--- a/fwrap.cpp
+++ b/fwrap.cpp
@@ -174,6 +174,12 @@ GetErrorFileOnF(int *id)
 	return ::GetErrorFileOn(*id);
 }
 
+int
+GetErrorOnF(int *id)
+{
+	return ::GetErrorOn(*id);
+}
+
 /*
 GetErrorStringF
 */
@@ -539,6 +545,12 @@ SetErrorFileOnF(int *id, int* error_file_on)
 	return ::SetErrorFileOn(*id, *error_file_on);
 }
 
+IPQ_RESULT
+SetErrorOnF(int *id, int* error_on)
+{
+	return ::SetErrorOn(*id, *error_on);
+}
+
 IPQ_RESULT
 SetErrorStringOnF(int *id, int* error_string_on)
 {
diff --git a/fwrap.h b/fwrap.h
index 0f2740f5..c95758d0 100644
--- a/fwrap.h
+++ b/fwrap.h
@@ -25,6 +25,7 @@
 #define GetDumpStringOnF                    FC_FUNC (getdumpstringonf,                    GETDUMPSTRINGONF)
 #define GetErrorFileNameF                   FC_FUNC (geterrorfilenamef,                   GETERRORFILENAMEF)
 #define GetErrorFileOnF                     FC_FUNC (geterrorfileonf,                     GETERRORFILEONF)
+#define GetErrorOnF                         FC_FUNC (geterroronf,                         GETERRORONF)
 #define GetErrorStringLineF                 FC_FUNC (geterrorstringlinef,                 GETERRORSTRINGLINEF)
 #define GetErrorStringLineCountF            FC_FUNC (geterrorstringlinecountf,            GETERRORSTRINGLINECOUNTF)
 #define GetErrorStringOnF                   FC_FUNC (geterrorstringonf,                   GETERRORSTRINGONF)
@@ -66,6 +67,7 @@
 #define SetDumpStringOnF                    FC_FUNC (setdumpstringonf,                    SETDUMPSTRINGONF)
 #define SetErrorFileNameF                   FC_FUNC (seterrorfilenamef,                   SETERRORFILENAMEF)
 #define SetErrorFileOnF                     FC_FUNC (seterrorfileonf,                     SETERRORFILEONF)
+#define SetErrorOnF                         FC_FUNC (seterroronf,                         SETERRORONF)
 #define SetErrorStringOnF                   FC_FUNC (seterrorstringonf,                   SETERRORSTRINGONF)
 #define SetLogFileNameF                     FC_FUNC (setlogfilenamef,                     SETLOGFILENAMEF)
 #define SetLogFileOnF                       FC_FUNC (setlogfileonf,                       SETLOGFILEONF)
@@ -98,6 +100,7 @@ extern "C" {
   int        GetDumpStringOnF(int *id);
   void       GetErrorFileNameF(int *id, char* filename, size_t filename_length);
   int        GetErrorFileOnF(int *id);
+  int        GetErrorOnF(int *id);
   void       GetErrorStringLineF(int *id, int* n, char* line, size_t line_length);
   int        GetErrorStringLineCountF(int *id);
   int        GetErrorStringOnF(int *id);
@@ -139,6 +142,7 @@ extern "C" {
   IPQ_RESULT SetDumpStringOnF(int *id, int* dump_string_on);
   IPQ_RESULT SetErrorFileNameF(int *id, char* fname, size_t fname_length);
   IPQ_RESULT SetErrorFileOnF(int *id, int* error_file_on);
+  IPQ_RESULT SetErrorOnF(int *id, int* error_on);
   IPQ_RESULT SetErrorStringOnF(int *id, int* error_string_on);
   IPQ_RESULT SetLogFileNameF(int *id, char* fname, size_t fname_length);
   IPQ_RESULT SetLogFileOnF(int *id, int* log_file_on);

From c4599034766aa655c901e03aa37aa30c807f7737 Mon Sep 17 00:00:00 2001
From: "Charlton, Scott R" <charlton@usgs.gov>
Date: Tue, 25 Aug 2020 12:27:15 -0600
Subject: [PATCH 010/384] added googletest and fixed some minor bugs

---
 CSelectedOutput.hxx        |  8 ++++++-
 phreeqcpp/common/PHRQ_io.h | 46 +++++++++++++++++++-------------------
 2 files changed, 30 insertions(+), 24 deletions(-)

diff --git a/CSelectedOutput.hxx b/CSelectedOutput.hxx
index fd1ab794..e5d20ef3 100644
--- a/CSelectedOutput.hxx
+++ b/CSelectedOutput.hxx
@@ -15,7 +15,13 @@
 #include <vector>
 #include "CVar.hxx"
 
-class CSelectedOutput
+#if defined(_WINDLL)
+#define IPQ_DLL_EXPORT __declspec(dllexport)
+#else
+#define IPQ_DLL_EXPORT
+#endif
+
+class IPQ_DLL_EXPORT CSelectedOutput
 {
 public:
 	CSelectedOutput(void);
diff --git a/phreeqcpp/common/PHRQ_io.h b/phreeqcpp/common/PHRQ_io.h
index 8c469248..f020b2eb 100644
--- a/phreeqcpp/common/PHRQ_io.h
+++ b/phreeqcpp/common/PHRQ_io.h
@@ -44,8 +44,8 @@ public:
 	static void safe_close(std::ostream **stream_ptr);
 	static void safe_close(FILE **file_ptr);
 	void close_ostreams(void);
-	void Set_io_error_count(int i)				{this->io_error_count = i;};
-	int Get_io_error_count(void)				{return this->io_error_count;};
+	void Set_io_error_count(int i)					{this->io_error_count = i;};
+	int Get_io_error_count(void)const				{return this->io_error_count;};
 
 
 	// istreams
@@ -65,7 +65,7 @@ public:
 	void Set_output_ostream(std::ostream * out)		{this->output_ostream = out;};
 	std::ostream *Get_output_ostream(void)			{return this->output_ostream;};
 	void Set_output_on(bool tf)						{this->output_on = tf;};
-	bool Get_output_on(void)						{return this->output_on;};
+	bool Get_output_on(void)const					{return this->output_on;};
 
 	// log_ostream
 	virtual bool log_open(const char *file_name, std::ios_base::openmode mode = std::ios_base::out);
@@ -75,7 +75,7 @@ public:
 	void Set_log_ostream(std::ostream * out)		{this->log_ostream = out;}
 	std::ostream *Get_log_ostream(void)				{return this->log_ostream;}
 	void Set_log_on(bool tf)						{this->log_on = tf;}
-	bool Get_log_on(void)							{return this->log_on;}
+	bool Get_log_on(void)const						{return this->log_on;}
 
 	// punch_ostream
 	virtual bool punch_open(const char *file_name, std::ios_base::openmode mode = std::ios_base::out, int n_user = 1);
@@ -94,19 +94,19 @@ public:
 	void error_close(void);
 	virtual void error_msg(const char * str, bool stop=false);
 	void Set_error_ostream(std::ostream * out)		{this->error_ostream = out;}
-	std::ostream *Get_error_ostream(void)			{return this->error_ostream;}
+	std::ostream *Get_error_ostream(void)const		{return this->error_ostream;}
 	void Set_error_on(bool tf)						{this->error_on = tf;}
-	bool Get_error_on(void)							{return this->error_on;}
+	bool Get_error_on(void)const					{return this->error_on;}
 	virtual void warning_msg(const char *err_str);
 #else
 	virtual bool error_open(const char *file_name, const char * mode = "w");
 	void error_flush(void);
 	void error_close(void);
 	virtual void error_msg(const char * str, bool stop=false);
-	void Set_error_file(FILE * out)				{this->error_file = out;}
-	FILE *Get_error_file(void)					{return this->error_file;}
+	void Set_error_file(FILE * out)					{this->error_file = out;}
+	FILE *Get_error_file(void)const					{return this->error_file;}
 	void Set_error_on(bool tf)						{this->error_on = tf;}
-	bool Get_error_on(void)							{return this->error_on;}
+	bool Get_error_on(void)const					{return this->error_on;}
 	virtual void warning_msg(const char *err_str);
 #endif
 
@@ -118,7 +118,7 @@ public:
 	void Set_dump_ostream(std::ostream * out)		{this->dump_ostream = out;};
 	std::ostream *Get_dump_ostream(void)			{return this->dump_ostream;};
 	void Set_dump_on(bool tf)						{this->dump_on = tf;};
-	bool Get_dump_on(void)							{return this->dump_on;};
+	bool Get_dump_on(void)const						{return this->dump_on;};
 
 	// fpunchf
 	virtual void fpunchf(const char *name, const char *format, double d);
@@ -130,17 +130,17 @@ public:
 
 	virtual void screen_msg(const char * str);
 	void Set_screen_on(bool tf)						{this->screen_on = tf;};
-	bool Get_screen_on(void)						{return this->screen_on;};
+	bool Get_screen_on(void)const					{return this->screen_on;};
 
 	// input methods
 	virtual int getc(void);
 	virtual LINE_TYPE get_line(void);
 	virtual LINE_TYPE get_logical_line(void);
 	bool check_key(std::string::iterator begin, std::string::iterator end);
-	std::string & Get_m_line()       {return m_line;}
-	std::string & Get_m_line_save()  {return m_line_save;}
-	std::string & Get_accumulated()	 {return accumulated;}
-	LINE_TYPE Get_m_line_type()      {return m_line_type;};
+	std::string & Get_m_line()						{return m_line;}
+	std::string & Get_m_line_save()					{return m_line_save;}
+	std::string & Get_accumulated()					{return accumulated;}
+	LINE_TYPE Get_m_line_type()const				{return m_line_type;};
 	void Set_accumulate(bool tf) 
 	{ 
 		if (tf)
@@ -149,7 +149,7 @@ public:
 		}
 		this->accumulate = tf; 
 	}
-	Keywords::KEYWORDS Get_m_next_keyword() const {return m_next_keyword;}
+	Keywords::KEYWORDS Get_m_next_keyword() const	{return m_next_keyword;}
 
 	// echo 
 	enum ECHO_OPTION
@@ -158,16 +158,16 @@ public:
 		ECHO_OUTPUT
 	};
 	virtual void echo_msg(const char * str);
-	void Set_echo_on(bool tf)					{this->echo_on = tf;};
-	bool Get_echo_on(void)						{return this->echo_on;};
-	void Set_echo_destination(ECHO_OPTION eo)   {this->echo_destination = eo;};
-	ECHO_OPTION Get_echo_destination(void)      {return this->echo_destination;};
+	void Set_echo_on(bool tf)						{this->echo_on = tf;};
+	bool Get_echo_on(void)const						{return this->echo_on;};
+	void Set_echo_destination(ECHO_OPTION eo)		{this->echo_destination = eo;};
+	ECHO_OPTION Get_echo_destination(void)const		{return this->echo_destination;};
 
 	// data
 protected:
-	std::ostream *output_ostream;	
-	std::ostream *log_ostream;		
-	std::ostream *punch_ostream;	
+	std::ostream *output_ostream;
+	std::ostream *log_ostream;
+	std::ostream *punch_ostream;
 #ifdef ERROR_OSTREAM
 	std::ostream *error_ostream;
 #else

From abb80b511fc45f86f40207240c9e9ef6cea328b4 Mon Sep 17 00:00:00 2001
From: "Charlton, Scott R" <charlton@usgs.gov>
Date: Tue, 15 Sep 2020 20:29:41 -0600
Subject: [PATCH 011/384] added src/phreeqcpp/common/PHRQ_exports.h

---
 CSelectedOutput.hxx             |  6 +-----
 IPhreeqc.hpp                    |  6 +-----
 Makefile.am                     |  1 +
 Var.h                           |  6 +-----
 phreeqcpp/Makefile.am           |  1 +
 phreeqcpp/NameDouble.h          |  6 +-----
 phreeqcpp/common/PHRQ_base.h    |  6 +-----
 phreeqcpp/common/PHRQ_exports.h | 14 ++++++++++++++
 phreeqcpp/common/PHRQ_io.h      |  6 +-----
 9 files changed, 22 insertions(+), 30 deletions(-)
 create mode 100644 phreeqcpp/common/PHRQ_exports.h

diff --git a/CSelectedOutput.hxx b/CSelectedOutput.hxx
index e5d20ef3..c15e1240 100644
--- a/CSelectedOutput.hxx
+++ b/CSelectedOutput.hxx
@@ -15,11 +15,7 @@
 #include <vector>
 #include "CVar.hxx"
 
-#if defined(_WINDLL)
-#define IPQ_DLL_EXPORT __declspec(dllexport)
-#else
-#define IPQ_DLL_EXPORT
-#endif
+#include "PHRQ_exports.h"
 
 class IPQ_DLL_EXPORT CSelectedOutput
 {
diff --git a/IPhreeqc.hpp b/IPhreeqc.hpp
index ce668b40..22bdf150 100644
--- a/IPhreeqc.hpp
+++ b/IPhreeqc.hpp
@@ -14,11 +14,7 @@
 #include "Var.h"                    /* VRESULT */
 #include "PHRQ_io.h"
 
-#if defined(_WINDLL)
-#define IPQ_DLL_EXPORT __declspec(dllexport)
-#else
-#define IPQ_DLL_EXPORT
-#endif
+#include "PHRQ_exports.h"
 
 class Phreeqc;
 class IErrorReporter;
diff --git a/Makefile.am b/Makefile.am
index 9ca76526..bd994e65 100644
--- a/Makefile.am
+++ b/Makefile.am
@@ -48,6 +48,7 @@ libiphreeqc_la_SOURCES=\
 	phreeqcpp/common/Parser.h\
 	phreeqcpp/common/PHRQ_base.cxx\
 	phreeqcpp/common/PHRQ_base.h\
+	phreeqcpp/common/PHRQ_exports.h\
 	phreeqcpp/common/PHRQ_io.cpp\
 	phreeqcpp/common/PHRQ_io.h\
 	phreeqcpp/common/phrqtype.h\
diff --git a/Var.h b/Var.h
index 39ae1e71..0169bd16 100644
--- a/Var.h
+++ b/Var.h
@@ -6,11 +6,7 @@
 #ifndef __VAR_H_INC
 #define __VAR_H_INC
 
-#if defined(_WINDLL)
-#define IPQ_DLL_EXPORT __declspec(dllexport)
-#else
-#define IPQ_DLL_EXPORT
-#endif
+#include "PHRQ_exports.h"
 
 #if defined(R_SO) || defined(NO_NAMELESS_UNION)
 #define VAR_UNION_NAME u
diff --git a/phreeqcpp/Makefile.am b/phreeqcpp/Makefile.am
index b7651924..a568ea8c 100644
--- a/phreeqcpp/Makefile.am
+++ b/phreeqcpp/Makefile.am
@@ -24,6 +24,7 @@ phreeqc_SOURCES=\
 	common/Parser.h\
 	common/PHRQ_base.cxx\
 	common/PHRQ_base.h\
+	common/PHRQ_exports.h\
 	common/PHRQ_io.cpp\
 	common/PHRQ_io.h\
 	common/phrqtype.h\
diff --git a/phreeqcpp/NameDouble.h b/phreeqcpp/NameDouble.h
index 7df7e53b..9c7c12ba 100644
--- a/phreeqcpp/NameDouble.h
+++ b/phreeqcpp/NameDouble.h
@@ -1,11 +1,7 @@
 #if !defined(NAMEDOUBLE_H_INCLUDED)
 #define NAMEDOUBLE_H_INCLUDED
 
-#if defined(_WINDLL)
-#define IPQ_DLL_EXPORT __declspec(dllexport)
-#else
-#define IPQ_DLL_EXPORT
-#endif
+#include "PHRQ_exports.h"
 
 #include <cassert>				// assert
 #include <map>					// std::map
diff --git a/phreeqcpp/common/PHRQ_base.h b/phreeqcpp/common/PHRQ_base.h
index 037d0881..26ac25d6 100644
--- a/phreeqcpp/common/PHRQ_base.h
+++ b/phreeqcpp/common/PHRQ_base.h
@@ -3,11 +3,7 @@
 
 #include <sstream>
 
-#if defined(_WINDLL)
-#define IPQ_DLL_EXPORT __declspec(dllexport)
-#else
-#define IPQ_DLL_EXPORT
-#endif
+#include "PHRQ_exports.h"
 
 class PHRQ_io;
 class IPQ_DLL_EXPORT PHRQ_base
diff --git a/phreeqcpp/common/PHRQ_exports.h b/phreeqcpp/common/PHRQ_exports.h
new file mode 100644
index 00000000..d936a60c
--- /dev/null
+++ b/phreeqcpp/common/PHRQ_exports.h
@@ -0,0 +1,14 @@
+#ifndef INC_PHRQ_EXPORTS_H
+#define INC_PHRQ_EXPORTS_H
+
+#if defined(_WINDLL)
+#  ifdef IPhreeqc_EXPORTS
+#    define IPQ_DLL_EXPORT __declspec(dllexport)
+#  else
+#    define IPQ_DLL_EXPORT __declspec(dllimport)
+#  endif
+#else
+#  define IPQ_DLL_EXPORT
+#endif
+
+#endif // INC_PHRQ_EXPORTS_H
diff --git a/phreeqcpp/common/PHRQ_io.h b/phreeqcpp/common/PHRQ_io.h
index f020b2eb..25bfec8a 100644
--- a/phreeqcpp/common/PHRQ_io.h
+++ b/phreeqcpp/common/PHRQ_io.h
@@ -1,11 +1,7 @@
 #ifndef _PHRQIO_H
 #define _PHRQIO_H
 
-#if defined(_WINDLL)
-#define IPQ_DLL_EXPORT __declspec(dllexport)
-#else
-#define IPQ_DLL_EXPORT
-#endif
+#include "PHRQ_exports.h"
 
 #include <iostream>
 #include <exception>

From 621401d34c753a56ae111f24e84a2db5286e934a Mon Sep 17 00:00:00 2001
From: "Charlton, Scott R" <charlton@usgs.gov>
Date: Tue, 29 Sep 2020 10:27:55 -0600
Subject: [PATCH 012/384] reset for dlls

---
 IPhreeqc_interface_F.h          | 6 +-----
 phreeqcpp/common/PHRQ_exports.h | 9 +++------
 2 files changed, 4 insertions(+), 11 deletions(-)

diff --git a/IPhreeqc_interface_F.h b/IPhreeqc_interface_F.h
index d1c3e2a3..d3fe29ec 100644
--- a/IPhreeqc_interface_F.h
+++ b/IPhreeqc_interface_F.h
@@ -1,11 +1,7 @@
 #ifndef __IPHREEQC_INTERFACE__H
 #define __IPHREEQC_INTERFACE__H
 
-#if defined(_WINDLL)
-#define IPQ_DLL_EXPORT __declspec(dllexport)
-#else
-#define IPQ_DLL_EXPORT
-#endif
+#include "PHRQ_exports.h"
 
 #ifdef SKIP
 #if defined(FC_FUNC)
diff --git a/phreeqcpp/common/PHRQ_exports.h b/phreeqcpp/common/PHRQ_exports.h
index d936a60c..8f50a7cc 100644
--- a/phreeqcpp/common/PHRQ_exports.h
+++ b/phreeqcpp/common/PHRQ_exports.h
@@ -1,12 +1,9 @@
 #ifndef INC_PHRQ_EXPORTS_H
 #define INC_PHRQ_EXPORTS_H
 
-#if defined(_WINDLL)
-#  ifdef IPhreeqc_EXPORTS
-#    define IPQ_DLL_EXPORT __declspec(dllexport)
-#  else
-#    define IPQ_DLL_EXPORT __declspec(dllimport)
-#  endif
+
+#if defined(_WINDLL) && defined(IPhreeqc_EXPORTS)
+#  define IPQ_DLL_EXPORT __declspec(dllexport)
 #else
 #  define IPQ_DLL_EXPORT
 #endif

From fb31cc3811a321dbc88a9d1f69f234f78da81d0b Mon Sep 17 00:00:00 2001
From: "Charlton, Scott R" <charlton@usgs.gov>
Date: Tue, 1 Dec 2020 17:36:14 -0700
Subject: [PATCH 013/384] [iphreeqc] updated image location

---
 .gitlab-ci.yml | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/.gitlab-ci.yml b/.gitlab-ci.yml
index 72331b29..b1094009 100644
--- a/.gitlab-ci.yml
+++ b/.gitlab-ci.yml
@@ -2,7 +2,7 @@
 # https://code.chs.usgs.gov/coupled/subtrees/iphreeqc-src
 # SRC 2020-01-28T10:03:39-07:00
 #
-image: buildpack-deps:bionic-scm
+image: ${CI_REGISTRY}/coupled/containers/buildpack-deps:bionic-scm
 
 stages:
   - sync

From 77aa5731e969a5f91b50aca93c98ab68adb3dc10 Mon Sep 17 00:00:00 2001
From: "Charlton, Scott R" <charlton@usgs.gov>
Date: Tue, 1 Dec 2020 17:36:14 -0700
Subject: [PATCH 014/384] [iphreeqc] updated image location

---
 .gitlab-ci.yml | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/.gitlab-ci.yml b/.gitlab-ci.yml
index 8290522a..78eca61f 100644
--- a/.gitlab-ci.yml
+++ b/.gitlab-ci.yml
@@ -2,7 +2,7 @@
 # https://code.chs.usgs.gov/coupled/subtrees/phreeqc-commanuscript-cgfinal-examples-com
 # SRC 2020-01-28T10:03:39-07:00
 #
-image: buildpack-deps:bionic-scm
+image: ${CI_REGISTRY}/coupled/containers/buildpack-deps:bionic-scm
 
 stages:
   - trigger

From f686374e5e6b2d8c471c396f82ae6a687ac12586 Mon Sep 17 00:00:00 2001
From: "Charlton, Scott R" <charlton@usgs.gov>
Date: Fri, 19 Mar 2021 17:32:10 -0600
Subject: [PATCH 015/384] only call qsort with more than one element

---
 phreeqcpp/basicsubs.cpp  |  6 +++---
 phreeqcpp/prep.cpp       |  2 +-
 phreeqcpp/print.cpp      |  2 +-
 phreeqcpp/read.cpp       |  4 ++--
 phreeqcpp/structures.cpp | 10 +++++-----
 phreeqcpp/tidy.cpp       |  8 ++++----
 6 files changed, 16 insertions(+), 16 deletions(-)

diff --git a/phreeqcpp/basicsubs.cpp b/phreeqcpp/basicsubs.cpp
index 208c14bb..d88832ce 100644
--- a/phreeqcpp/basicsubs.cpp
+++ b/phreeqcpp/basicsubs.cpp
@@ -2636,7 +2636,7 @@ edl_species(const char *surf_name, LDBLE * count, char ***names, LDBLE ** moles,
 	/*
 	 *   Sort system species
 	 */
-	if (sys.size() > 0)
+	if (sys.size() > 1)
 	{
 		qsort(&sys[0], sys.size(),
 			  sizeof(struct system_species), system_species_compare);
@@ -2727,12 +2727,12 @@ system_total(const char *total_name, LDBLE * count, char ***names,
 	/*
 	 *   Sort system species
 	 */
-	if (sys.size() > 0 && isort == 0)
+	if (sys.size() > 1 && isort == 0)
 	{
 		qsort(&sys[0], sys.size(),
 			  sizeof(struct system_species), system_species_compare);
 	}
-	else if (sys.size() > 0)
+	else if (sys.size() > 1)
 	{
 		qsort(&sys[0], sys.size(),
 			(size_t)sizeof(struct system_species), system_species_compare_name);
diff --git a/phreeqcpp/prep.cpp b/phreeqcpp/prep.cpp
index b69fb185..77464ce2 100644
--- a/phreeqcpp/prep.cpp
+++ b/phreeqcpp/prep.cpp
@@ -1352,7 +1352,7 @@ build_model(void)
 /*
  *   Sort species list, by master only
  */
-	qsort(&species_list[0], (int)species_list.size(),
+	if (species_list.size() > 1) qsort(&species_list[0], species_list.size(),
 		  sizeof(struct species_list), species_list_compare_master);
 /*
  *   Save model description
diff --git a/phreeqcpp/print.cpp b/phreeqcpp/print.cpp
index 84bcbc47..71c9103c 100644
--- a/phreeqcpp/print.cpp
+++ b/phreeqcpp/print.cpp
@@ -3641,7 +3641,7 @@ print_alkalinity(void)
 				   (double) (total_alkalinity / mass_water_aq_x)));
 		output_msg(sformatf("\t%-15s%12s%12s%10s\n\n", "Species",
 				   "Alkalinity", "Molality", "Alk/Mol"));
-		qsort(&alk_list[0], (size_t) count_alk_list,
+		if (count_alk_list > 1) qsort(&alk_list[0], (size_t) count_alk_list,
 			  (size_t) sizeof(struct species_list), species_list_compare_alk);
 		for (i = 0; i < count_alk_list; i++)
 		{
diff --git a/phreeqcpp/read.cpp b/phreeqcpp/read.cpp
index 05851720..fdd5f9a6 100644
--- a/phreeqcpp/read.cpp
+++ b/phreeqcpp/read.cpp
@@ -1661,14 +1661,14 @@ read_inverse(void)
 /*
  *   Sort isotopes
  */
-	if (inverse[n].count_isotopes > 0)
+	if (inverse[n].count_isotopes > 1)
 	{
 		qsort(inverse[n].isotopes,
 			  (size_t) inverse[n].count_isotopes,
 			  sizeof(struct inv_isotope), inverse_isotope_compare);
 	}
 
-	if (inverse[n].count_i_u > 0)
+	if (inverse[n].count_i_u > 1)
 	{
 		qsort(inverse[n].i_u,
 			  (size_t) inverse[n].count_i_u,
diff --git a/phreeqcpp/structures.cpp b/phreeqcpp/structures.cpp
index 6b006f4b..670500de 100644
--- a/phreeqcpp/structures.cpp
+++ b/phreeqcpp/structures.cpp
@@ -848,7 +848,7 @@ inverse_sort(void)
 /*
  *   Sort array of inverse structures
  */
-	if (count_inverse > 0)
+	if (count_inverse > 1)
 	{
 		qsort(&inverse[0], (size_t) count_inverse,
 			  sizeof(struct inverse), inverse_compare);
@@ -2163,7 +2163,7 @@ save_values_sort(void)
 /*
  *   Sort array of save_values structures
  */
-	if (save_values.size() > 0)
+	if (save_values.size() > 1)
 	{
 		qsort(&save_values[0], save_values.size(),
 			  sizeof(struct save_values), save_values_compare);
@@ -2207,7 +2207,7 @@ save_values_store(struct save_values *s_v)
 		save_values_sort();
 	}
 
-	if (save_values.size() > 0)
+	if (save_values.size() > 1)
 	{
 		qsort(&save_values[0], save_values.size(),
 			sizeof(struct save_values), save_values_compare);
@@ -2409,7 +2409,7 @@ species_list_sort(void)
 /*
  *   Sort list using rules in species_list_compare
  */
-	if (species_list.size() > 0)
+	if (species_list.size() > 1)
 	{
 		qsort(&species_list[0], species_list.size(),
 			  sizeof(struct species_list), species_list_compare);
@@ -2909,7 +2909,7 @@ trxn_sort(void)
 /*
  *   Compare names in tokens in trxn array for sorting
  */
-	if (count_trxn - 1 > 0)
+	if (count_trxn - 1 > 1)
 	{
 		qsort(&trxn.token[1],
 			  (size_t) count_trxn - 1,
diff --git a/phreeqcpp/tidy.cpp b/phreeqcpp/tidy.cpp
index 3d3a140e..cca5d3e2 100644
--- a/phreeqcpp/tidy.cpp
+++ b/phreeqcpp/tidy.cpp
@@ -150,14 +150,14 @@ tidy_model(void)
 /* species */
 	if (new_model == TRUE)
 	{
-		qsort(&s[0], s.size(), sizeof(struct species *), s_compare);
+		if (s.size() > 1) qsort(&s[0], s.size(), sizeof(struct species *), s_compare);
 
 /* master species */
-		qsort(&master[0], master.size(), sizeof(struct master *), master_compare);
+		if (master.size() > 1) qsort(&master[0], master.size(), sizeof(struct master *), master_compare);
 /* elements */
-		qsort(&elements[0], elements.size(), sizeof(struct element *), element_compare);
+		if (elements.size() > 1) qsort(&elements[0], elements.size(), sizeof(struct element *), element_compare);
 /* phases */
-		qsort(&phases[0], phases.size(), sizeof(struct phase *), phase_compare);
+		if (phases.size() > 1) qsort(&phases[0], phases.size(), sizeof(struct phase *), phase_compare);
 
 	}
 

From c27e7010bbb8f6b0b01b653e6d029011eee6c69a Mon Sep 17 00:00:00 2001
From: Scott R Charlton <charlton@usgs.gov>
Date: Thu, 8 Apr 2021 11:15:55 -0600
Subject: [PATCH 016/384] updated for classify branch

---
 IPhreeqc.cpp | 6 +++---
 1 file changed, 3 insertions(+), 3 deletions(-)

diff --git a/IPhreeqc.cpp b/IPhreeqc.cpp
index 426465f5..d5f4640c 100644
--- a/IPhreeqc.cpp
+++ b/IPhreeqc.cpp
@@ -1268,14 +1268,14 @@ void IPhreeqc::do_run(const char* sz_routine, std::istream* pis, PFN_PRERUN_CALL
 		}
 		ASSERT(this->PhreeqcPtr->SelectedOutput_map.size() == this->SelectedOutputMap.size());
 		ASSERT(this->PhreeqcPtr->SelectedOutput_map.size() == this->SelectedOutputStringMap.size());
-		if (this->PhreeqcPtr->title_x != NULL)
+		if (!this->PhreeqcPtr->title_x.empty())
 		{
 			::sprintf(token, "TITLE");
 			this->PhreeqcPtr->dup_print(token, TRUE);
 			if (this->PhreeqcPtr->pr.headings == TRUE)
 			{
-				char *p = this->PhreeqcPtr->sformatf("%s\n\n", this->PhreeqcPtr->title_x);
-				this->PhreeqcPtr->output_msg(p);
+				this->PhreeqcPtr->output_msg(this->PhreeqcPtr->title_x.c_str());
+				this->PhreeqcPtr->output_msg("\n\n");
 			}
 		}
 

From fd0bc3096f9b8cc209ba0322e6b612a7dc906923 Mon Sep 17 00:00:00 2001
From: Scott R Charlton <charlton@usgs.gov>
Date: Thu, 8 Apr 2021 11:24:03 -0600
Subject: [PATCH 017/384] removed TESTING definition

---
 phreeqcpp/mainsubs.cpp | 1 -
 1 file changed, 1 deletion(-)

diff --git a/phreeqcpp/mainsubs.cpp b/phreeqcpp/mainsubs.cpp
index d7e86ddf..fc94b14f 100644
--- a/phreeqcpp/mainsubs.cpp
+++ b/phreeqcpp/mainsubs.cpp
@@ -2217,7 +2217,6 @@ do_status(void)
 			screen_msg("\n");
 		}
 		//pr.headings = TRUE; // set in class_main; not set for IPhreeqc
-#define TESTING
 #ifndef TESTING
 		LDBLE ext = (double)clock() / CLOCKS_PER_SEC;
 		dup_print(sformatf("End of Run after %g Seconds.", ext), TRUE);

From eebc11b3252923cd2b0d90d31d079a5aa36aa906 Mon Sep 17 00:00:00 2001
From: David Parkhurst <dlparkhurst@gmail.com>
Date: Mon, 26 Apr 2021 23:38:21 -0600
Subject: [PATCH 018/384] made tally_table a vector of class tally

---
 phreeqcpp/Phreeqc.cpp |  2 +-
 phreeqcpp/Phreeqc.h   |  3 ++-
 phreeqcpp/tally.cpp   | 22 ++++++++++++----------
 3 files changed, 15 insertions(+), 12 deletions(-)

diff --git a/phreeqcpp/Phreeqc.cpp b/phreeqcpp/Phreeqc.cpp
index 1e71ab9e..343c8e15 100644
--- a/phreeqcpp/Phreeqc.cpp
+++ b/phreeqcpp/Phreeqc.cpp
@@ -1109,7 +1109,7 @@ void Phreeqc::init(void)
 	/* tally.cpp ------------------------------- */
 	t_buffer                = NULL;
 	tally_count_component   = 0;
-	tally_table             = NULL;
+	//tally_table             = NULL;
 	count_tally_table_columns = 0;
 	count_tally_table_rows  = 0;
 	/* transport.cpp ------------------------------- */
diff --git a/phreeqcpp/Phreeqc.h b/phreeqcpp/Phreeqc.h
index c91b6ed0..30982a91 100644
--- a/phreeqcpp/Phreeqc.h
+++ b/phreeqcpp/Phreeqc.h
@@ -1769,7 +1769,8 @@ protected:
 	/* tally.cpp ------------------------------- */
 	class tally_buffer* t_buffer;
 	size_t tally_count_component;
-	class tally* tally_table;
+	//class tally* tally_table;
+	std::vector<class tally> tally_table;
 	size_t count_tally_table_columns;
 	size_t count_tally_table_rows;
 
diff --git a/phreeqcpp/tally.cpp b/phreeqcpp/tally.cpp
index e8e9967e..969b165d 100644
--- a/phreeqcpp/tally.cpp
+++ b/phreeqcpp/tally.cpp
@@ -172,7 +172,8 @@ store_tally_table(LDBLE * l_array, int row_dim_in, int col_dim, LDBLE fill_facto
 {
 	int i, j;
 	int row_dim = row_dim_in + 1;
-	if (tally_table == NULL)
+	//if (tally_table == NULL)
+	if (tally_table.size() == 0)
 	{
 		input_error++;
 		error_msg("Tally table not defined, get_tally_table_rows_columns",
@@ -245,7 +246,7 @@ get_tally_table_rows_columns(int *rows, int *columns)
 {
 	*rows = 0;
 	*columns = 0;
-	if (tally_table == NULL)
+	if (tally_table.size() == 0)
 	{
 		input_error++;
 		error_msg("tally table not defined, get_tally_table_rows_columns",
@@ -266,7 +267,7 @@ get_tally_table_row_heading(int row, char *string)
 	 *  row is C row number
 	 */
 	strcpy(string, "");
-	if (tally_table == NULL)
+	if (tally_table.size() == 0)
 	{
 		input_error++;
 		error_msg("Tally table not defined, get_tally_table row_heading",
@@ -295,7 +296,7 @@ get_tally_table_column_heading(int column, int *type, char *string)
 	 */
 	*type = -1;
 	strcpy(string, "");
-	if (tally_table == NULL)
+	if (tally_table.size() == 0)
 	{
 		input_error++;
 		error_msg("tally table not defined, get_tally_table_column_heading",
@@ -321,7 +322,7 @@ free_tally_table(void)
 /* ---------------------------------------------------------------------- */
 {
 	int i, k;
-	if (tally_table == NULL)
+	if (tally_table.size() == 0)
 		return (OK);
 	for (i = 0; i < count_tally_table_columns; i++)
 	{
@@ -333,7 +334,7 @@ free_tally_table(void)
 				tally_table[i].total[k]);
 		}
 	}
-	tally_table = (class tally *) free_check_null(tally_table);
+	//tally_table = (class tally *) free_check_null(tally_table);
 	t_buffer = (class tally_buffer *) free_check_null(t_buffer);
 	return (OK);
 }
@@ -1214,10 +1215,11 @@ extend_tally_table(void)
 	 * adds another column to tally_table
 	 * increments number of columns
 	 */
-	tally_table = (class tally *) PHRQ_realloc((void *) tally_table,
-		(count_tally_table_columns + 1) * sizeof(class tally));
-	if (tally_table == NULL)
-		malloc_error();
+	//tally_table = (class tally *) PHRQ_realloc((void *) tally_table,
+	//	(count_tally_table_columns + 1) * sizeof(class tally));
+	//if (tally_table == NULL)
+	//	malloc_error();
+	tally_table.resize(count_tally_table_columns + 1);
 	for (i = 0; i < 3; i++)
 	{
 		tally_table[count_tally_table_columns].total[i] = (class tally_buffer *)

From c7dfbb5f6083a435e1791e31f3a084e3235dd08a Mon Sep 17 00:00:00 2001
From: "Charlton, Scott R" <charlton@usgs.gov>
Date: Thu, 23 Sep 2021 06:37:13 -0700
Subject: [PATCH 019/384] added newlines for CRAN

---
 phreeqcpp/ChartObject.cpp            | 2 +-
 phreeqcpp/CurveObject.cpp            | 2 +-
 phreeqcpp/ExchComp.cxx               | 2 +-
 phreeqcpp/ISolutionComp.cxx          | 2 +-
 phreeqcpp/NA.h                       | 2 +-
 phreeqcpp/PhreeqcKeywords/Keywords.h | 2 +-
 phreeqcpp/Pressure.cxx               | 2 +-
 phreeqcpp/Reaction.cxx               | 2 +-
 phreeqcpp/SS.cxx                     | 2 +-
 phreeqcpp/SScomp.cxx                 | 2 +-
 phreeqcpp/Serializer.h               | 2 +-
 phreeqcpp/Solution.cxx               | 2 +-
 phreeqcpp/SurfaceCharge.cxx          | 2 +-
 phreeqcpp/Temperature.cxx            | 2 +-
 phreeqcpp/UserPunch.h                | 2 +-
 phreeqcpp/common/PHRQ_base.cxx       | 2 +-
 phreeqcpp/common/Parser.cxx          | 2 +-
 phreeqcpp/cxxMix.cxx                 | 2 +-
 phreeqcpp/global_structures.h        | 2 +-
 phreeqcpp/pitzer.cpp                 | 2 +-
 phreeqcpp/sit.cpp                    | 2 +-
 phreeqcpp/transport.cpp              | 2 +-
 22 files changed, 22 insertions(+), 22 deletions(-)

diff --git a/phreeqcpp/ChartObject.cpp b/phreeqcpp/ChartObject.cpp
index d6ab781b..9d6513ce 100644
--- a/phreeqcpp/ChartObject.cpp
+++ b/phreeqcpp/ChartObject.cpp
@@ -1379,4 +1379,4 @@ const std::vector< std::string >::value_type temp_vopts[] = {
 const std::vector< std::string > ChartObject::vopts(temp_vopts, temp_vopts + sizeof temp_vopts / sizeof temp_vopts[0]);
 
 
-#endif // MULTICHART
\ No newline at end of file
+#endif // MULTICHART
diff --git a/phreeqcpp/CurveObject.cpp b/phreeqcpp/CurveObject.cpp
index 53410bdf..91e1e29c 100644
--- a/phreeqcpp/CurveObject.cpp
+++ b/phreeqcpp/CurveObject.cpp
@@ -39,4 +39,4 @@ CurveObject::~CurveObject()
 {
 }
 
-#endif // MULTICHART
\ No newline at end of file
+#endif // MULTICHART
diff --git a/phreeqcpp/ExchComp.cxx b/phreeqcpp/ExchComp.cxx
index 89f47536..4072e49c 100644
--- a/phreeqcpp/ExchComp.cxx
+++ b/phreeqcpp/ExchComp.cxx
@@ -395,4 +395,4 @@ const std::vector< std::string >::value_type temp_vopts[] = {
 	std::vector< std::string >::value_type("totals"),	            // 8
 	std::vector< std::string >::value_type("formula_totals")	    // 9	
 };									   
-const std::vector< std::string > cxxExchComp::vopts(temp_vopts, temp_vopts + sizeof temp_vopts / sizeof temp_vopts[0]);
\ No newline at end of file
+const std::vector< std::string > cxxExchComp::vopts(temp_vopts, temp_vopts + sizeof temp_vopts / sizeof temp_vopts[0]);
diff --git a/phreeqcpp/ISolutionComp.cxx b/phreeqcpp/ISolutionComp.cxx
index 81c57514..d9fd455f 100644
--- a/phreeqcpp/ISolutionComp.cxx
+++ b/phreeqcpp/ISolutionComp.cxx
@@ -199,4 +199,4 @@ read(const char *line_in, cxxSolution *solution_ptr)
 	}
 	return (CParser::PARSER_OK);
 
-}
\ No newline at end of file
+}
diff --git a/phreeqcpp/NA.h b/phreeqcpp/NA.h
index 7f1afa93..3222c6cb 100644
--- a/phreeqcpp/NA.h
+++ b/phreeqcpp/NA.h
@@ -1 +1 @@
-#define NA -98.7654321
\ No newline at end of file
+#define NA -98.7654321
diff --git a/phreeqcpp/PhreeqcKeywords/Keywords.h b/phreeqcpp/PhreeqcKeywords/Keywords.h
index 7c5e3740..f812fb39 100644
--- a/phreeqcpp/PhreeqcKeywords/Keywords.h
+++ b/phreeqcpp/PhreeqcKeywords/Keywords.h
@@ -96,4 +96,4 @@ public:
 	static const std::map<KEYWORDS, const std::string> phreeqc_keyword_names;
 };
 
-#endif // _INC_KEYWORDS_H
\ No newline at end of file
+#endif // _INC_KEYWORDS_H
diff --git a/phreeqcpp/Pressure.cxx b/phreeqcpp/Pressure.cxx
index 71e80783..a5075b0d 100644
--- a/phreeqcpp/Pressure.cxx
+++ b/phreeqcpp/Pressure.cxx
@@ -414,4 +414,4 @@ const std::vector< std::string >::value_type temp_vopts[] = {
 	std::vector< std::string >::value_type("equal_increments"),	    //1
 	std::vector< std::string >::value_type("count") 	            //2
 };									   
-const std::vector< std::string > cxxPressure::vopts(temp_vopts, temp_vopts + sizeof temp_vopts / sizeof temp_vopts[0]);	
\ No newline at end of file
+const std::vector< std::string > cxxPressure::vopts(temp_vopts, temp_vopts + sizeof temp_vopts / sizeof temp_vopts[0]);	
diff --git a/phreeqcpp/Reaction.cxx b/phreeqcpp/Reaction.cxx
index 83d1eb64..511e3719 100644
--- a/phreeqcpp/Reaction.cxx
+++ b/phreeqcpp/Reaction.cxx
@@ -281,4 +281,4 @@ const std::vector< std::string >::value_type temp_vopts[] = {
 	std::vector< std::string >::value_type("equal_increments"),	//4
 	std::vector< std::string >::value_type("count_steps") 	    //5
 };									   
-const std::vector< std::string > cxxReaction::vopts(temp_vopts, temp_vopts + sizeof temp_vopts / sizeof temp_vopts[0]);	
\ No newline at end of file
+const std::vector< std::string > cxxReaction::vopts(temp_vopts, temp_vopts + sizeof temp_vopts / sizeof temp_vopts[0]);	
diff --git a/phreeqcpp/SS.cxx b/phreeqcpp/SS.cxx
index 9f65068c..bee411af 100644
--- a/phreeqcpp/SS.cxx
+++ b/phreeqcpp/SS.cxx
@@ -606,4 +606,4 @@ const std::vector< std::string >::value_type temp_vopts[] = {
 	std::vector< std::string >::value_type("totals"),       //16
 	std::vector< std::string >::value_type("dn")            //17
 };									   
-const std::vector< std::string > cxxSS::vopts(temp_vopts, temp_vopts + sizeof temp_vopts / sizeof temp_vopts[0]);	
\ No newline at end of file
+const std::vector< std::string > cxxSS::vopts(temp_vopts, temp_vopts + sizeof temp_vopts / sizeof temp_vopts[0]);	
diff --git a/phreeqcpp/SScomp.cxx b/phreeqcpp/SScomp.cxx
index d3ac5761..5b7b136f 100644
--- a/phreeqcpp/SScomp.cxx
+++ b/phreeqcpp/SScomp.cxx
@@ -294,4 +294,4 @@ const std::vector< std::string >::value_type temp_vopts[] = {
 	std::vector< std::string >::value_type("dnc"),	            // 9
 	std::vector< std::string >::value_type("dnb") 	            // 10
 };									   
-const std::vector< std::string > cxxSScomp::vopts(temp_vopts, temp_vopts + sizeof temp_vopts / sizeof temp_vopts[0]);	
\ No newline at end of file
+const std::vector< std::string > cxxSScomp::vopts(temp_vopts, temp_vopts + sizeof temp_vopts / sizeof temp_vopts[0]);	
diff --git a/phreeqcpp/Serializer.h b/phreeqcpp/Serializer.h
index 80c285d8..f468dd47 100644
--- a/phreeqcpp/Serializer.h
+++ b/phreeqcpp/Serializer.h
@@ -39,4 +39,4 @@ protected:
 	//std::string words_string;
 	Dictionary dictionary;
 };
-#endif // !defined(SERIALIZER_H_INCLUDED)
\ No newline at end of file
+#endif // !defined(SERIALIZER_H_INCLUDED)
diff --git a/phreeqcpp/Solution.cxx b/phreeqcpp/Solution.cxx
index 85055223..cb2d2941 100644
--- a/phreeqcpp/Solution.cxx
+++ b/phreeqcpp/Solution.cxx
@@ -1754,4 +1754,4 @@ const std::vector< std::string >::value_type temp_vopts[] = {
 	std::vector< std::string >::value_type("potential"), 	                        // 26
 	std::vector< std::string >::value_type("log_molalities_map")                    // 27
 };									   
-const std::vector< std::string > cxxSolution::vopts(temp_vopts, temp_vopts + sizeof temp_vopts / sizeof temp_vopts[0]);	
\ No newline at end of file
+const std::vector< std::string > cxxSolution::vopts(temp_vopts, temp_vopts + sizeof temp_vopts / sizeof temp_vopts[0]);	
diff --git a/phreeqcpp/SurfaceCharge.cxx b/phreeqcpp/SurfaceCharge.cxx
index 4dcb473b..5d2857d8 100644
--- a/phreeqcpp/SurfaceCharge.cxx
+++ b/phreeqcpp/SurfaceCharge.cxx
@@ -583,4 +583,4 @@ const std::vector< std::string >::value_type temp_vopts[] = {
 	std::vector< std::string >::value_type("g_map"),	            // 15
 	std::vector< std::string >::value_type("diffuse_layer_species") // 16
 };									   
-const std::vector< std::string > cxxSurfaceCharge::vopts(temp_vopts, temp_vopts + sizeof temp_vopts / sizeof temp_vopts[0]);	
\ No newline at end of file
+const std::vector< std::string > cxxSurfaceCharge::vopts(temp_vopts, temp_vopts + sizeof temp_vopts / sizeof temp_vopts[0]);	
diff --git a/phreeqcpp/Temperature.cxx b/phreeqcpp/Temperature.cxx
index 6c486d3b..d67afe82 100644
--- a/phreeqcpp/Temperature.cxx
+++ b/phreeqcpp/Temperature.cxx
@@ -420,4 +420,4 @@ const std::vector< std::string >::value_type temp_vopts[] = {
 	std::vector< std::string >::value_type("equal_increments"),	//1
 	std::vector< std::string >::value_type("count_temps") 	    //2
 };									   
-const std::vector< std::string > cxxTemperature::vopts(temp_vopts, temp_vopts + sizeof temp_vopts / sizeof temp_vopts[0]);	
\ No newline at end of file
+const std::vector< std::string > cxxTemperature::vopts(temp_vopts, temp_vopts + sizeof temp_vopts / sizeof temp_vopts[0]);	
diff --git a/phreeqcpp/UserPunch.h b/phreeqcpp/UserPunch.h
index 599137b1..81d87168 100644
--- a/phreeqcpp/UserPunch.h
+++ b/phreeqcpp/UserPunch.h
@@ -36,4 +36,4 @@ protected:
 	class rate *             rate;
 	Phreeqc *                 PhreeqcPtr;
 };
-#endif // !defined(USERPUNCH_H_INCLUDED)
\ No newline at end of file
+#endif // !defined(USERPUNCH_H_INCLUDED)
diff --git a/phreeqcpp/common/PHRQ_base.cxx b/phreeqcpp/common/PHRQ_base.cxx
index f2c164c2..6e48faaa 100644
--- a/phreeqcpp/common/PHRQ_base.cxx
+++ b/phreeqcpp/common/PHRQ_base.cxx
@@ -114,4 +114,4 @@ echo_msg(const std::string & stdstr)
 		std::cout << stdstr << "\n";
 #endif
 	}
-}
\ No newline at end of file
+}
diff --git a/phreeqcpp/common/Parser.cxx b/phreeqcpp/common/Parser.cxx
index 0469142b..db7d3556 100644
--- a/phreeqcpp/common/Parser.cxx
+++ b/phreeqcpp/common/Parser.cxx
@@ -1328,4 +1328,4 @@ CParser::TOKEN_TYPE CParser::parse_delimited(std::string & source, std::string &
 	std::string str = result;
 
 	return token_type(trim_left(str));
-}
\ No newline at end of file
+}
diff --git a/phreeqcpp/cxxMix.cxx b/phreeqcpp/cxxMix.cxx
index af7c174d..8cd8e0be 100644
--- a/phreeqcpp/cxxMix.cxx
+++ b/phreeqcpp/cxxMix.cxx
@@ -151,4 +151,4 @@ void cxxMix::Vectorize(std::vector<int> &n, std::vector<LDBLE> &f)
 		f.push_back(it->second);
 	}
 }
-const std::vector< std::string > cxxMix::vopts;
\ No newline at end of file
+const std::vector< std::string > cxxMix::vopts;
diff --git a/phreeqcpp/global_structures.h b/phreeqcpp/global_structures.h
index 619c75e6..9d07f324 100644
--- a/phreeqcpp/global_structures.h
+++ b/phreeqcpp/global_structures.h
@@ -1650,4 +1650,4 @@ public:
 	LDBLE uncertainty;
 };
 
-#endif /* _INC_GLOBAL_STRUCTURES_H  */
\ No newline at end of file
+#endif /* _INC_GLOBAL_STRUCTURES_H  */
diff --git a/phreeqcpp/pitzer.cpp b/phreeqcpp/pitzer.cpp
index 68a57a39..0b5db899 100644
--- a/phreeqcpp/pitzer.cpp
+++ b/phreeqcpp/pitzer.cpp
@@ -2704,4 +2704,4 @@ pitzer_make_lists(void)
 		}
 		param_list.push_back(i);
 	}
-}
\ No newline at end of file
+}
diff --git a/phreeqcpp/sit.cpp b/phreeqcpp/sit.cpp
index fb372c3b..8f213e98 100644
--- a/phreeqcpp/sit.cpp
+++ b/phreeqcpp/sit.cpp
@@ -1683,4 +1683,4 @@ sit_make_lists(void)
 		if (sit_IPRSNT[i0] == FALSE || sit_IPRSNT[i1] == FALSE) continue;
 		param_list.push_back(i);
 	}
-}
\ No newline at end of file
+}
diff --git a/phreeqcpp/transport.cpp b/phreeqcpp/transport.cpp
index 0f649fb0..88f33a29 100644
--- a/phreeqcpp/transport.cpp
+++ b/phreeqcpp/transport.cpp
@@ -6180,4 +6180,4 @@ flux_mcd(const char* species_name, int option)
 		}
 	}
 	return (f);
-}
\ No newline at end of file
+}

From 9f3e76c4b9d7a2e9d231b4a201b5cae4c32bec10 Mon Sep 17 00:00:00 2001
From: David Parkhurst <dlparkhurst@gmail.com>
Date: Mon, 25 Oct 2021 18:05:08 -0600
Subject: [PATCH 020/384] Fixed DIFF_C and SETDIFF_C. Updated RELEASE.txt

---
 RELEASE.TXT | 32 ++++++++++++++++++++++++++++++++
 1 file changed, 32 insertions(+)

diff --git a/RELEASE.TXT b/RELEASE.TXT
index 75fbb70c..7e50ee9d 100644
--- a/RELEASE.TXT
+++ b/RELEASE.TXT
@@ -1,4 +1,36 @@
 Version @PHREEQC_VER@: @PHREEQC_DATE@
+
+  	----------------
+	October 25, 2021
+	----------------
+	PHREEQC: The Basic function DIFF_C returned an incorrect value at 
+	temperatures other than 25 C. The value returned was missing a 
+	factor TK/298.15, where TK is the current temperature in Kelvin. The 
+	factor has now been added and the function returns the correct 
+	value. Note that previous documentation indicated the returned 
+	value was for 25 C, but the value returned is actually for the 
+	current temperature of the system. 
+	
+	The return value for SETDIFF_C was also missing the factor TK/298.15.
+	This Basic function now returns the correct value for the current 
+	temperature of the system (TK). 
+	
+	The Basic functions are provided only for user output, so all TRANSPORT 
+	calculations used the correct temperature-dependent diffusion coefficients.
+	
+  	----------------
+	October 25, 2021
+	----------------
+	PHREEQC: Revised a bug fix from May 28, 2021 making Fe(+3) and Fe(3) 
+	equivalent names in SELECTED_OUTPUT and Basic functions TOT and TOTMOL.
+	The previous fix had unintended consequences for element names like [Fe+3], 
+	causing this definition to fail. The revised bug fix should eliminate the
+	unintended problem.
+	
+---------------------------------------------------------------------------------------------
+Version 3.7.1: September 21, 2021	
+---------------------------------------------------------------------------------------------
+
   	--------------
 	August 25, 2021
 	--------------

From f1fa927adfd3d01d732c22cd376b977d5d1f71bc Mon Sep 17 00:00:00 2001
From: "Charlton, Scott R" <charlton@usgs.gov>
Date: Sun, 31 Oct 2021 18:20:51 +0000
Subject: [PATCH 021/384] git subtree pull now squashes

---
 .gitlab-ci.yml | 4 +++-
 1 file changed, 3 insertions(+), 1 deletion(-)

diff --git a/.gitlab-ci.yml b/.gitlab-ci.yml
index 764e2204..10dced62 100644
--- a/.gitlab-ci.yml
+++ b/.gitlab-ci.yml
@@ -1,6 +1,7 @@
 #
 # https://code.chs.usgs.gov/coupled/subtrees/iphreeqc-src
 # SRC 2020-12-02T18:39:55-07:00
+# SRC 2021-10-31T12:20:11-06:00  -- changed pull to squash -- HEAD:f715edb5897985acf0692d2b0bde4ab34379469f
 #
 image: ${CI_REGISTRY}/coupled/containers/buildpack-deps:bionic-scm
 
@@ -81,7 +82,8 @@ subtree-sync:
       export GIT_EDITOR=true
 
       for remote in "${!urls[@]}"; do
-        git_subtree "pull" "${prefixes[$remote]}" "$remote" "${urls[$remote]}"
+        # git_subtree "pull" "${prefixes[$remote]}" "$remote" "${urls[$remote]}"
+        git subtree pull --prefix "${prefixes[$remote]}" --squash "${urls[$remote]}" master
       done
 
       for remote in "${!urls[@]}"; do

From b8745514b6031a2cc548d6a3eab54b6a90031bc1 Mon Sep 17 00:00:00 2001
From: Darth Vader <darth@empire.com>
Date: Sun, 31 Oct 2021 18:21:10 +0000
Subject: [PATCH 022/384] Squashed 'phreeqcpp/' changes from da9d06b..2243d25

2243d25 Merge commit '013c822f76e5dc2e4fc19e87c6e5777aea6151d2'
c1af6f3 added newlines for CRAN
013c822 added newlines for CRAN
e4bd9ba [phreeqc3] fixes -Wclass-memaccess warnings for CRAN
29f06d2 fixed alignment in Description of solution
09a2680 guarded write_banner with NO_UTF8_ENCODING
082edbb changed src/print.cpp back to windows-1252 encoding; updated check_utf.sh
8d7c1fc adding mcd_Jtot and mcd_Jconc
9f0f622  Merge branch 'master' of github.com:usgs-coupled/phreeqc3
1040066 Merge remote-tracking branch 'usgs-coupled/master'
2a94644 cleaned up to eliminate some prints
07a864d all jacobians are consistent. Looks pretty good.
56975a7 Saved surface for numerical derivatives
df0d68b Runs all the test cases. Numerical derivatives work, but still some changes in residuals before and after jacobian calculations.
6bd936e Fixed numerical derivative (non-pitzer)
0dde2b0 removed comments
aef51fa Finally have derivatives right, I think
20281a0 always reset gases
13ec2fc best I could do for H2S while maintaining old tests. Used INCREMENTAL reactions
8be1ba8 revised jacobian_pz with new logic. Works with fixed_pressure examples H2S, H2S_pz, H2S_pz_appt, H2S_NaCl_Na2SO4.
71cf2a9 still produces different residuals
9022ded Tony H2S. Amm.dat, phreeqc.dat, pitzer.dat, utf8, updated test cases
cb1f9af Finished up C, Fortran, documentation. Need to check DOxygen
9dad447 Merge remote-tracking branch 'origin/master' into state
d647eec Added StateSave, StateApply, StateDelete with documentation for C++. Need testing, Fortran, and C
48cb5e8 Including OH- in converting units. Revised calculated density for H+ and OH-. Makes a difference in several test cases. Removed timing at end of .out in test cases. Checking in all test cases and selected output.
47e1ce5 added OH in density iteration calculation, test case NaOH_density
4aefb06 allow Fe(+3), equivalent to Fe(3), in TOT and TOTMOL. Previously fixed in SELECTED_OUTPUT -total
bea0ad1 unused variable, punch Fe(+3)
eaf788b fixed add_constant, undefined surface null pointer, added test cases
2212f9c fixed bug in reprep when sit had surface species. Added capability of sit + edl, have not tested it
79956e3 made tally_table a vector of class tally
58b0d1f Merge commit 'd77c11ec700085f19b76af6543013e23ee0739d3'
d77c11e [phreeqci] fixed header error with phast
63175ab [phreeqci] fixed header error with phast
0feb715 [phreeqci] fixed WINDOWS.H already included error on windows builds
123cc8a [phreeqci] fixed _ASSERTE error on linux builds
22c4a62 [phreeqci] struct to class changes
4cee19d Merge commit '2d8ca2d0f37d13ad67be582208a4e65edfcf702f'
2d8ca2d [phreeqci] added 'new' debugging
d0c8212 [phreeqci] added 'new' debugging
9661fea tokadd_heading leak
4565c5d catching upMerge remote-tracking branch 'origin/master' into classify
c22d792 fix notab leak
6d2b45a Merge remote-tracking branch 'usgs-coupled/master'
38cfe18 memory leak user_print, pitz/sit store, add uphill_NPa, remove TESTINT
24f9bf7 removed TESTING definition
e2ce928 Tony agreed with change for all_cells, new test case
d2a5d63 reset all_cells in all cases
e3c0d61 initialize aphi
c960e05 builds on vs2005; still needs to initialize class pitz_param* aphi
71dc944 cl1mp, bad initialization
2e5f255 fixed errors/warnings from ming and intel
369733e converted to classes
7961b16 release.txt, couple size_t
5d76f82 copy operator works well enough
7ce8947 updated InternalCopy for operator equal
7bd13ff new/delete theta params, pitz_param_copy
50e8903 new/delete pitz_params
87d6792 reverting changes to sit_params and theta_params. Will consider using new and delet
dcb9efe sit_params
ac3335e theta_params
8878232 delete rate, unused cptr
492df61 descriptions
25e0621 cell_data
051ddba stag_data
33157a2 fixed more size_t and initialized all structs
f86f430 back to original set of files I think
af1b761 removing CReaction and Classes files
006d1de reorganizing
287f81c elt_list vectorized
7228bd0 move struct rxn_token
28de8b5 more size_t
d2e3a4e Removed cxxChemRxn
ce64720 cleaned up, removed struct reaction
028e908 moving to CReaction
dc2dc53 vectorized token
9fd3f2a save_values rewritten with map
8a6cef5 vectorized save_values
8685225 fixed clang errors, needed .c_str
318e267 (size_t) max and count
1547d91 finished up spread
b5c7ba4 going to work on warnings
4c848b4 all inverse structures vectorized. Starting on solver workspace
980d58e finished vectorizing struct inverse. Need to do sub structs
d13bb76 removed count_elts
89ab28d vector inverse elts
d575ade tidy.cpp, title_x
16fd18f removed string_duplicate from prep.cpp
82a10d6 revised get_elt and get_token
d7e3be4 cleaned up some string_duplicate
76366a6 fixed processing file names
157a458 description_x
51fec19 class_main
c748922 added const qualifier for all the parsing
380a6ea methods set to const, variables need to follow
6d67e22 copier and dash
48e6b93 fixed a new master, advection punch_temp and print_temp, some tidying
5f21daf unknown->master now a vector. Using size instead of a null to end list.
3c432d0 user_graph commands, alk_list
2b14f80 last_model
7a6b8b6  Merge branch 'warnings_redux' into vectorize_2
885a2f7 Fix memory bug in ex13_impl, tweak Makefile.
6907bb0 base, sit arrays
90e8412 starting on pitzer
bd0cad9 vector kinetics arrays
1850c32 basic commands are now std::string
78a83ed c,d in polint
d82d5d6 vector llnl parameters, removed hash references
7c538b6  Revert "delete s[i]"
97bcfd7  Merge branch 'warnings_redux' into vectorize
15a8991 delete s[i]
0b19404 master new/delete
b100f85 more new/delete. Fixed str_tolower for ming
fd93f84 needed to new/delete species and phase structs
1986e00 alphabetize tokens
ee6fa53 bool analytic
cc614e6 add_logk for logk, species, phases
67447c5 Removed hashtable, all hashes have been replaced with maps.
ee7d2c5 replaced hash for isotope_ratio, isotope_alpha, calculate_value with maps. Fixed some case errors with new maps.
52e0622 replase master_isotope_hash_table with master_isotope_map
c01c8d6 replace logk_hash_table with logk_map. Added str_tolower(std::string)
3e69461 replaced phases_hash_table with phases_map
effafe0 replace species_hash_table with species_map
8bff6d3 removed HASH code. replaced elements_hash_table with elements_map
90e9ee0 removed ineq_init. Vector advection_print, advection_punch
2f38047 size_t for subscripts
5161ea7 Merged origin/master, Alphabetized Basic toks
f8e05c1 only call qsort with more than one element
1ab8641 remove _v, use std::vector only, alloc at least 1 scratch
9732a1c cannot qsort size 0 vector
67fc478 one more .data
2f0f5e1 Some replacements of .data() were incorrect
ba9813a remove .data()
43765f8 need <struct xxx>
0feb20d after merging origin/master, one fix needed
f136feb Merging origin/master. Merge remote-tracking branch 'origin/master' into warnings_redux
71aa5b9 bug count_sys not incremented
e43550c vector inverse
d4cc14e vector x
6c0edef vector rates
e3cc46a vector save_values
41b9965 vector species_list
449a54f vector mb_unknowns
51514eb vector delta, sum_jacobx
f0707aa vector sum_mb1, sum_mb2
7d303de vector trxn.token
83cfb29 elt_list, moved qsort to elt_list_combine
e8c9027 vector elt_list
0957a52 vector theta_params
b1af156 vector pitz_params
e3ea010 vector sit_params
b87d0cd vector my_array, residual, delta
e43471a vector s_x
622d361 vector s_x
3d41ef8 vector logk
e8dd208 vector sys
3c9f594 vector master
de1ba62 vector s
e7c78a8 vector phases
f2c64fe vector elements
e8af689 vector isotope_alpha
ba2601a vector isotope_ratio
76da4f8 finished master_isotope
4bb1c80 vector master_isotope
97e574d vector calculate_value**
9d9fbfb cl1 variables converted to std::vector
1e0d410 using memset
54b0d4d starting on space
5a649c2 Merge pull request #2 from usgs-coupled/gasphasepressures
a992537 (void)sscanf, removed SKIP, removed PHREEQ98
6a5bb8a Merge pull request #1 from usgs-coupled/mar10
d9ced82 Fixed uninitialized constructors and couple of other warnings
c79d2c2 working on UTF-8
fcee4d5 Added delta_h_species, delta_h_phase, dh_a0, dh_bdot Basic functions
81e862d Tonys changes Mar 10. SIs in inverse calulations
9e8b382 Merge remote-tracking branch 'usgs-coupled/master'
053b4c6 Merge remote-tracking branch 'origin/master'
20091aa Merge branch 'log10molalities' into gasphasepressures
41e1112 Last of changes for GetGasPhasePressures and GetGasPhasePhi, openmp and mpi. MPI fortrans not tested.
e1f9cb1 more checking in. Should be down to tweaks for SetGasPhaseMoles.
00ee6e3 C++ is working with OpenMP and MPI for Get/SetGasPhaseMoles. Need to add c and F90.
c3a3153 Added GetSpeciesLog10Molalities. Tested OpenMP with VS. Tested MPI with MinGW. Fortran, C, and C++ seem to work.
e8b11f3 added optional 6th argument to Basic function sys to change sort order from molality or moles to the name. Added synonym PAD$. Added new mytest/sys_sort.
3e4fc7e cleanup commented lines
54b992f working on tabs and no newline
2181847 Merge branch 'master' of https://github.com/usgs-coupled/phreeqc3
deeecb0 needed strexpr in ADD_HEADING to allow expressions
9b7785f [iphreeqccom] updated date
711b1d0 Merge commit '608e74f5d3c55a4d91a4e08d86f2fd6df0ce0a05'
608e74f [wphast] updated date
5128e13 [phreeqc3] updated image location
fba8ae2 [phreeqc3] updated image location
43988f0 initialize punch_newline
176fb02 Moved initialization from header to constructor, special characters in As.out
c9f796a added ADD_HEADING for IPhreeqc
1362f0f Added EOL_NOTAB$ and NO_NEWLINE$, updated release notes
2b4dbbd Merge commit 'cd51d8aeed46909e5f028a19089acfef43d6ede9'
f2023c4 Merge branch 'gtest' into 'master'
cd51d8a reset for dlls
54161f4 reset for dlls
01c99a7 Merge remote-tracking branch 'github/master'
23f3917 Merge remote-tracking branch 'scharlton2/master'
f6644e6 check for null pointer. Encoding for .out file
9319c9d Merge commit '5b816fa1fd82eb94e2702b6bd9df6066fb71267b'
5b816fa added src/phreeqcpp/common/PHRQ_exports.h
07717b1 added src/phreeqcpp/common/PHRQ_exports.h
d8c638f Merge remote-tracking branch 'origin/master' into gtest
87bbb6a adjusted alignment for utf-8 strings
03bda16 added write_banner to non-DOS and added UTF8 define
995de52 converted to utf-8
fc8fe3e re-added src/ZedGraph.dll
fbae3e9 code change for extending porosity definition. Change to TonyLitharge2a
46257e7 added googletest and fixed some minor bugs
13ca055 added googletest and fixed some minor bugs
f1dda6c Fixed problem with exchange-related when exchanger is defined as CaX2
20daad4 I guess cxxSurface::NO_EDL is correct
801812d Tony's changes to implicit Nernst-Planck calculation
6b4892c added Basic function DEBYE_LENGTH and test case zeta
921ab10 Changed tidy_exchange_min and tidy_exchange_kin to tidy only for new_def and n_user >= 0. Fixed bug if surf_charge not defined for NO_EDL. Added test MoreExchMix
2aef60a Finished up surface and exchange related for cases where related phase or kinetic reaction was modified. Proportionality should now be maintained. Added test cases.
569e1e1 Exchange related. Needed to update in case the related entity changed.
ea54e02 Free str in callback in PBasic
a87cd1f Merge commit '1871b026ca8487c23a025415dbc0b2eca01f9af4'
1871b02 fixed some c2011 warnings, added more info for -formula errors, fixed pressure llnl examples
aa4d023 fixed some c2011 warnings, added more info for -formula errors, fixed pressure llnl examples
e1465e3 Commit from David's Email 2020-05-22; Implementing llnl-type databases with higher temperature nad pressure
e18e1ec Tony bug fix for TRANSPORT. Harmonic mean for boundary? Added Cub example.
44f077e Merge commit 'e68934133fc9cd45e7cccc397c55e13f7ee92e5b'
e689341 [phreeqci] Testing subtree merges
4f34fd0 [phreeqci] Testing subtree merges
69c0bb3 fixed conflict on merge
55c4dba Merge commit 'b25fc5bdd48b6d3ab8d677f7d38ad3a462789500'
b25fc5b fixed conflict on merge
ca80be6 fixed conflict on merge
49a74a6 [phreeqc3] Testing subtree merges
aec6f90 [phreeqc3] Testing subtree merges
c4c224a Merge commit '84865ad5ac30a9edb86c89ced4194d127ee896fd'
0bf4138 Merge commit '4a8727cecd9fefd1587485820e913c0e666b77d9'
553875f Merge commit 'aab8bc12ea8be8aec5943e1c77a54b19d28168cb'
aab8bc1 Merge commit '84865ad5ac30a9edb86c89ced4194d127ee896fd'
7bd02ff Fixed bug with more porosities than cells in TRANSPORT. Added silica sorption to databases. Revised CalPortDiff
84865ad Added .gitlab-ci.yml
d398195 Added .gitlab-ci.yml
40c2787 Added .gitlab-ci.yml
3b6ce6c Added .gitlab-ci.yml
daf64a1 Added .gitlab-ci.yml
ae06f35 Fixed GFW bug on new elements in TRANSPORT
9cc783b added Basic functions for PHAST: velocity_x, velocity_y, velocity_z, transport_cell_no
79f768a Merge branch 'master' into 'master'
bd7634a removed j = j in loop
542394c IPhreeqc: ifdef'd out references to std::cerr and std::cout
6067ce8 Merge branch 'implicit3' into 'master'
21bd20f Fixed more compile warnings. Removed andra_kin_ss from testing, results are inconsistent between Linux and Windows, presumably the ifs in RATES
97b9c58 Merge branch 'implicit3' into 'master'
45db5cf Another Linux warning, lower tol on andra_kin_ss.
443be1c Merge branch 'implicit3' into 'master'
9a29aaf Last Linux compile warnings. Added more precision to andra_kin_ss.
6dafd7d Merge branch 'implicit3' into 'master'
fbde633 Fixing Linux compiler warnings, checking in new regression test files.
2207711 Merge branch 'implicit3' into 'master'
77e36a2 Tony fixed some transport, revised colloid_U. New cases added to Makefile.
f07caf9 Changed back print to allow incremental_reactions to work correctly
beadd07 Merge commit '5947da90657d1cb8f832152b4573dca0bbefb49e'
6a49d41 changes to make related and mixing items independent of case. surface_mix test case.
5947da9 initial Tony changes
8089c10 initial Tony changes
009aec7 Merge remote-tracking branch 'coupled/master'
4676ee4 added more P-R gas paramteters
c07314c Merge commit '492a4d257f300b7a9e0b5dc7e212c8f85ecb7f6e'
492a4d2 Merge remote-tracking branch 'coupled/master'
81ca633 Merge remote-tracking branch 'coupled/master'
950fca2 CRAN: replaced deprecated std::ptr_fun with lambda function
597bcd7 CRAN: replaced deprecated std::ptr_fun with lambda function
044e0ea phreeqc_ptr bug in internal copy
5934297 Merge commit '5c53fb207238bc0e846123a7e0d71a48bd9976ab'
5c53fb2 Merge commit '1327e93127e40e7a55ec629dcc9dd91ec29e77fe'
c117e18 Tony fix of index error
b90ddb5 Fixed Tony's fix, added implicit_as example
03acc3f changed abs to fabs
1fef40e added implicit, max_mixf to internal copy
32939ba Merge commit '1327e93127e40e7a55ec629dcc9dd91ec29e77fe'
b3bf691 fixed > > in templates for gcc
c929113 Tony fix May 31
1327e93 Implicit seems to be working with Tony's latest changes
55ea163 Implicit seems to be working with Tony's latest changes
c7111f7 Sort of works, still bugs and serious errors compared to explicit
600c7ee Fixed some bugs with iso.dat inverse modeling, added test case. Still does not generate [13C](4) and [13C](-4) from SOLUTION
2291700 Fixed gas_phase_mix bug, added test case
035a4e0 Tony tweak to transport.cpp
bd4fc25 Merge branch 'tony20190117' into 'master'
71c994b skipping restart
1257f8c Merge branch 'issue-3' into 'master'
ce33478 Fixed -Wcatch-value warnings reported by CRAN
040fd95 include restart, remove ex20_debug
d57264d 2. changes to solid solution numerical method
3fd8155 changes to solid solution numerical method
2b14a94 Tony's changes 20190117
ae6e8b0 added modify methods for restart files
b500c54 changed restart file to include UZ
fffac6d another try for ex20_debug
fa5ee50 fix problem with ex20_debug
d993901 encoding, limit.h
92c81f9 Revised logic for nmix
3cc84da Merge remote-tracking branch 'coupled/master' into ss_trans
56b5bf3 create valid ranges when sscanf doesn't return 2
c43c9af tweaked ss, changed surf function per Kinniburgh
b10df16 Corrected syntax of integer limit, previous commit actually changed ss convergence parameter, used to multiply by 0.99
d74c8ff Corrected syntax of integer limit
906cfd4 Check value of nmix
058375c removed check of ss when sum of components is small
2977db4 Tonys fix to diffusion bug with porosity change
f904467 revised lists to be cumulative for eq, gas, kin, ss
9285985 merging coupled/master into copy
7c23b62 Fixed string_duplicate memory error
2d5551a fixed sc7 for copy and initial time
4842d9e inverse iter 100000; finished copy operator; a bit more testing to go
4eefe43 ex20_debug fix
78e39cd still debugging copy
cee10e7 fixing bugs in copy operator
ebab4bc fixing bugs in copy operator
5a35e02 Fixed Linux warnings, memory errors
b86f793 Beginning to test copy operator
5d40e69 [IPhreeqc] added parens for clang++ -Wlogical-op-parentheses
936de38 removed register keywords and updated for misc clang warnings
ec9de4c beginning of checking copy operation
ebeddcd [iphreeqc] Changes for CRAN 3.4.7
9592d6e Merge branch 'dlpark-phreeqc3-TonyApr2018' into 'master'
7c0fb65 [phreeqc3] needed to check gas phase type for same model, added test case
9152ca2 Closes #1
ebc4f69 Merge branch 'dlpark-phreeqc3-TonyApr2018' into 'master'
97a0cec Fixed bug where 1W was interpreted as an isotope
2deb4ed added option -ddl to surface. Added test case
df7d5de Merge branch 'gammas' into 'master'
34abb5b gammas finished, working on reactants
5314827 Tony's changes; diffuse layer with pitzer
4271ca4 Tonys corrections, added balonis test
2e390fd commit fix for Mtg

git-subtree-dir: phreeqcpp
git-subtree-split: 2243d25babbc524e7875b3d591bb6b91c4399a95
---
 .gitlab-ci.yml               |  111 +
 ChartHandler.cpp             |    9 +-
 ChartObject.cpp              |   36 +-
 ChartObject.h                |    8 +-
 CurveObject.cpp              |    9 +-
 Dictionary.cpp               |    9 +
 ExchComp.cxx                 |   80 +-
 ExchComp.h                   |    8 -
 Exchange.cxx                 |   44 +-
 GasComp.cxx                  |   79 +-
 GasComp.h                    |    9 +
 GasPhase.cxx                 |  288 +--
 GasPhase.h                   |   10 +-
 ISolution.cxx                |  185 +-
 ISolution.h                  |    8 +-
 ISolutionComp.cxx            |  265 +-
 KineticsComp.cxx             |   55 +-
 Makefile.am                  |    1 +
 Makefile.old                 |    6 +-
 NA.h                         |    2 +-
 NameDouble.cxx               |  119 +-
 NameDouble.h                 |   11 +-
 NumKeyword.cxx               |   11 +-
 PBasic.cpp                   | 4701 ++++++++++++++++++----------------
 PBasic.h                     |  289 ++-
 PHRQ_io_output.cpp           |   20 +-
 PPassemblage.cxx             |   50 +-
 PPassemblage.h               |    2 +-
 PPassemblageComp.cxx         |   10 +-
 Phreeqc.cpp                  | 2470 +++++++-----------
 Phreeqc.h                    | 1693 ++++++------
 PhreeqcKeywords/Keywords.cpp |    7 +
 PhreeqcKeywords/Keywords.h   |    2 +-
 Pressure.cxx                 |   52 +-
 Reaction.cxx                 |   44 +-
 ReadClass.cxx                |   22 +-
 SS.cxx                       |   43 +-
 SSassemblage.cxx             |   40 +-
 SScomp.cxx                   |   53 +-
 SelectedOutput.cpp           |   10 +
 SelectedOutput.h             |    7 +-
 Serializer.cxx               |   15 +-
 Serializer.h                 |    2 +-
 Solution.cxx                 |  172 +-
 Solution.h                   |    2 +
 SolutionIsotope.cxx          |    8 +
 SolutionIsotope.h            |    2 +-
 StorageBin.cxx               |  529 ++--
 StorageBin.h                 |    2 +
 StorageBinList.cpp           |    8 +
 Surface.cxx                  |   98 +-
 Surface.h                    |    3 +
 SurfaceCharge.cxx            |    9 +-
 SurfaceCharge.h              |    2 +-
 SurfaceComp.cxx              |   18 +-
 System.cxx                   |    8 +
 Temperature.cxx              |   53 +-
 Use.cpp                      |    8 +
 Use.h                        |    6 +-
 UserPunch.cpp                |   11 +-
 UserPunch.h                  |   10 +-
 advection.cpp                |   18 +-
 basicsubs.cpp                | 1228 ++++-----
 cl1.cpp                      |   69 +-
 cl1mp.cpp                    |    7 +
 class_main.cpp               |  524 +---
 common/.gitlab-ci.yml        |   46 +
 common/PHRQ_base.cxx         |   11 +-
 common/PHRQ_base.h           |    6 +-
 common/PHRQ_exports.h        |   20 +
 common/PHRQ_io.cpp           |   13 +-
 common/PHRQ_io.h             |   52 +-
 common/Parser.cxx            |   18 +-
 common/Parser.h              |   22 +-
 common/Utils.cxx             |    8 +
 cvdense.cpp                  |   11 +-
 cvode.cpp                    |  112 +-
 cxxKinetics.cxx              |   49 +-
 cxxMix.cxx                   |   47 +-
 dense.cpp                    |    9 +-
 dumper.cpp                   |    8 +
 gases.cpp                    |   85 +-
 global_structures.h          | 1696 +++++++-----
 input.cpp                    |    8 +
 integrate.cpp                |   93 +-
 inverse.cpp                  | 1308 ++++------
 isotopes.cpp                 |  694 ++---
 kinetics.cpp                 |  791 ++----
 mainsubs.cpp                 |  870 ++-----
 model.cpp                    | 1540 +++++------
 nvector.cpp                  |    8 +
 nvector_serial.cpp           |    8 +
 parse.cpp                    |  254 +-
 phqalloc.cpp                 |   12 +-
 pitzer.cpp                   |  470 ++--
 pitzer_structures.cpp        |  229 +-
 prep.cpp                     | 1500 ++++-------
 print.cpp                    |  236 +-
 read.cpp                     | 3819 ++++++++-------------------
 readtr.cpp                   |  254 +-
 runner.cpp                   |    9 +
 sit.cpp                      |  594 +++--
 smalldense.cpp               |   13 +-
 spread.cpp                   |  521 ++--
 step.cpp                     |  165 +-
 structures.cpp               | 2423 ++++++------------
 sundialsmath.cpp             |    9 +-
 tally.cpp                    |  266 +-
 tidy.cpp                     | 1876 +++++++-------
 transport.cpp                | 2647 ++++++++++++++-----
 utilities.cpp                | 1131 ++------
 111 files changed, 16477 insertions(+), 21174 deletions(-)
 create mode 100644 .gitlab-ci.yml
 create mode 100644 common/.gitlab-ci.yml
 create mode 100644 common/PHRQ_exports.h

diff --git a/.gitlab-ci.yml b/.gitlab-ci.yml
new file mode 100644
index 00000000..25c56f8c
--- /dev/null
+++ b/.gitlab-ci.yml
@@ -0,0 +1,111 @@
+#
+# https://code.chs.usgs.gov/coupled/subtrees/phreeqc3-src
+# SRC 2020-12-02T18:39:55-07:00
+#
+image: ${CI_REGISTRY}/coupled/containers/buildpack-deps:bionic-scm
+
+stages:
+  - sync
+  - trigger
+
+before_script:
+  - eval $(ssh-agent -s)
+  - echo "${SSH_PRIVATE_KEY_ENC}" | base64 --decode | tr -d '\r' | ssh-add -
+  - mkdir -p ~/.ssh
+  - chmod 700 ~/.ssh
+  - ssh-keyscan ${CI_SERVER_HOST} >> ~/.ssh/known_hosts
+  - chmod 644 ~/.ssh/known_hosts
+  - git config --global user.email "darth@empire.com"
+  - git config --global user.name "Darth Vader"
+ 
+subtree-sync:
+  stage: sync
+
+  ##
+  ## Only run if on the master branch and the variable GROUP is set
+  ##
+  ## change this to
+  ## only:
+  ##  - master@$GROUP/subtrees/phreeqc3-src
+  ## and set GROUP to coupled before merge
+  only:
+    refs:
+      - master
+    variables:
+      - $GROUP
+  
+  script:
+    ##
+    ## Must re-clone in order for the subtree merge to work
+    ## tried re-setting the url for the origin but didn't work
+    ##
+    - cd ..
+    - rm -rf ${CI_PROJECT_NAME}
+    - git clone git@${CI_SERVER_HOST}:${CI_PROJECT_PATH}.git
+    - cd ${CI_PROJECT_NAME}
+
+    ##
+    ## Sync subtrees
+    ##
+    - |
+      #!/bin/bash -ex
+      #
+      # phreeqc3/        git@${CI_SERVER_HOST}:${GROUP}/phreeqc3.git
+      # ├─database/      ├─git@${CI_SERVER_HOST}:${GROUP}/subtrees/phreeqc3-database.git            database
+      # ├─doc/           ├─git@${CI_SERVER_HOST}:${GROUP}/subtrees/phreeqc3-doc.git                 doc
+      # ├─examples/      ├─git@${CI_SERVER_HOST}:${GROUP}/subtrees/phreeqc3-examples.git            examples
+      # └─src/           └─git@${CI_SERVER_HOST}:${GROUP}/subtrees/phreeqc3-src.git                 src
+      #   └─common/        └─git@${CI_SERVER_HOST}:${GROUP}/subtrees/phreeqc3-src-common.git        src/common
+
+      git_subtree() {
+        git subtree "${1}" --prefix="${2}" "${4}" master 2>&1 | grep -v "^[[:digit:]].*/[[:digit:]].*"
+      }
+
+      declare -A urls=( \
+        ["phreeqc3-src-common"]="git@${CI_SERVER_HOST}:${GROUP}/subtrees/phreeqc3-src-common.git" \
+      )
+
+      declare -A prefixes=( \
+        ["phreeqc3-src-common"]="common" \
+      )
+
+      export GIT_EDITOR=true
+
+      for remote in "${!urls[@]}"; do
+        git_subtree "pull" "${prefixes[$remote]}" "$remote" "${urls[$remote]}"
+      done
+
+      for remote in "${!urls[@]}"; do
+        git_subtree "push" "${prefixes[$remote]}" "$remote" "${urls[$remote]}"
+      done
+
+      git push origin master
+      git status
+
+trigger-downstream:
+  stage: trigger
+  ##
+  ## Only run if on the master branch and the variable GROUP is set
+  ##
+  ## change this to
+  ## only:
+  ##  - master@$GROUP/subtrees/phreeqc3-src
+  ## and set GROUP to coupled before merge
+  only:
+    refs:
+      - master
+    variables:
+      - $GROUP
+
+  ## Downstream Projects
+  ## triggers and ids are stored at the group level
+  ## iphreeqc-src https://code.chs.usgs.gov/coupled/subtrees/iphreeqc-src
+  ## phreeqc3     https://code.chs.usgs.gov/coupled/phreeqc3
+  script:
+    - echo triggering iphreeqc-src
+    - curl -X POST -F token=${IPHREEQC_SRC_TRIGGER} -F ref=master https://code.chs.usgs.gov/api/v4/projects/${IPHREEQC_SRC_ID}/trigger/pipeline
+    - echo triggering phreeqc3
+    - curl -X POST -F token=${PHREEQC3_TRIGGER} -F ref=master https://code.chs.usgs.gov/api/v4/projects/${PHREEQC3_ID}/trigger/pipeline
+
+  ## Upstream Projects
+  ## phreeqc3-src-common https://code.chs.usgs.gov/coupled/subtrees/phreeqc3-src-common
diff --git a/ChartHandler.cpp b/ChartHandler.cpp
index edee12d4..b9236865 100644
--- a/ChartHandler.cpp
+++ b/ChartHandler.cpp
@@ -2,13 +2,20 @@
 //
 //////////////////////////////////////////////////////////////////////
 #if defined MULTICHART
+#include "Phreeqc.h"
 #ifdef _DEBUG
 #pragma warning(disable : 4786)	// disable truncation warning (Only used by debugger)
 #endif
 #include "ChartHandler.h"
-#include "phreeqc.h"
 #include <iostream>
 
+#if defined(PHREEQCI_GUI)
+#ifdef _DEBUG
+#define new DEBUG_NEW
+#undef THIS_FILE
+static char THIS_FILE[] = __FILE__;
+#endif
+#endif
 
 //////////////////////////////////////////////////////////////////////
 // Construction/Destruction
diff --git a/ChartObject.cpp b/ChartObject.cpp
index 510a667d..9d6513ce 100644
--- a/ChartObject.cpp
+++ b/ChartObject.cpp
@@ -2,6 +2,7 @@
 //
 //////////////////////////////////////////////////////////////////////
 #ifdef MULTICHART
+#include "Phreeqc.h"
 #ifdef _DEBUG
 #pragma warning(disable : 4786)	// disable truncation warning (Only used by debugger)
 #endif
@@ -12,12 +13,19 @@
 #include <fstream>
 #include <math.h>
 #include <iomanip>
-#include "Phreeqc.h"
 #include "phqalloc.h"
 
 #include "Form1.h"
 using namespace zdg_ui2;
 
+#if defined(PHREEQCI_GUI)
+#ifdef _DEBUG
+#define new DEBUG_NEW
+#undef THIS_FILE
+static char THIS_FILE[] = __FILE__;
+#endif
+#endif
+
 //////////////////////////////////////////////////////////////////////
 // Construction/Destruction
 //////////////////////////////////////////////////////////////////////
@@ -87,7 +95,7 @@ cxxNumKeyword(io)
 	point_added = false;
 
 	user_graph = new rate;
-	user_graph->commands = NULL;
+	user_graph->commands.clear();
 	user_graph->name = NULL;
 	user_graph->new_def = 0;
 	user_graph->linebase = user_graph->loopbase = user_graph->varbase = NULL;
@@ -368,18 +376,6 @@ ChartObject::Read(CParser & parser)
 				this->chart_type = 1;
 			break;
 		case 10: /* grid_offset */
-#ifdef PHREEQ98
-			/*
-			i = copy_token(token, &next_char, &l);
-			str_tolower(token);
-			if (i == DIGIT)
-				sscanf(token, "%d", &RowOffset);
-			i = copy_token(token, &next_char, &l);
-			str_tolower(token);
-			if (i == DIGIT)
-				sscanf(token, "%d", &ColumnOffset);
-			*/
-#endif
 			break;
 		case 11: /* connect_simulations */
 			this->connect_simulations = parser.get_true_false(next_char, true);
@@ -849,11 +845,7 @@ ChartObject::Set_rate_struct(void)
 		oss << *it << "\n";
 	}
 	this->Rate_free();
-	if (this->phreeqc_ptr)
-	{
-		this->user_graph->commands = (char *) phreeqc_ptr-> PHRQ_malloc((oss.str().size()) + 100 * sizeof(char));
-	}
-	::strcpy(this->user_graph->commands, oss.str().c_str());
+	this->user_graph->commands = oss.str().c_str();
 	this->user_graph->new_def = this->rate_new_def;
 	this->user_graph->loopbase = NULL;
 	this->user_graph->varbase = NULL;
@@ -1086,7 +1078,7 @@ ChartObject::Rate_free(void)
 	
 	if (this->phreeqc_ptr)
 	{
-		user_graph->commands = (char *) phreeqc_ptr-> free_check_null(user_graph->commands);
+		user_graph->commands.clear();
 	}
 	if (user_graph->linebase != NULL)
 	{
@@ -1334,7 +1326,7 @@ ChartObject::dump(std::ostream & oss, unsigned int indent)
 	oss << indent1 << "-end" << "\n";
 
 	/*
-	struct rate *user_graph;
+	class rate *user_graph;
 	// C++ for rate struct
 	std::string rate_name;
 	std::list<std::string> rate_command_list;
@@ -1387,4 +1379,4 @@ const std::vector< std::string >::value_type temp_vopts[] = {
 const std::vector< std::string > ChartObject::vopts(temp_vopts, temp_vopts + sizeof temp_vopts / sizeof temp_vopts[0]);
 
 
-#endif // MULTICHART
\ No newline at end of file
+#endif // MULTICHART
diff --git a/ChartObject.h b/ChartObject.h
index 5e7e2eb0..3402febf 100644
--- a/ChartObject.h
+++ b/ChartObject.h
@@ -230,11 +230,11 @@ class ChartObject:public cxxNumKeyword
 	{
 		return this->point_added;
 	}
-	struct rate *Get_user_graph()
+	class rate *Get_user_graph()
 	{
 		return this->user_graph;
 	}
-	const struct rate *Get_user_graph()const
+	const class rate *Get_user_graph()const
 	{
 		return this->user_graph;
 	}
@@ -399,8 +399,8 @@ class ChartObject:public cxxNumKeyword
 	bool curve_added;
 	bool point_added;
 	
-	struct rate *user_graph;
-	// C++ for rate struct
+	class rate *user_graph;
+	// C++ for rate class
 	std::string rate_name;
 	std::list<std::string> rate_command_list;
 	std::list<std::string> rate_command_list_original;
diff --git a/CurveObject.cpp b/CurveObject.cpp
index 42710b99..91e1e29c 100644
--- a/CurveObject.cpp
+++ b/CurveObject.cpp
@@ -7,6 +7,13 @@
 #endif
 #include "CurveObject.h"
 
+#if defined(PHREEQCI_GUI)
+#ifdef _DEBUG
+#define new DEBUG_NEW
+#undef THIS_FILE
+static char THIS_FILE[] = __FILE__;
+#endif
+#endif
 
 //////////////////////////////////////////////////////////////////////
 // Construction/Destruction
@@ -32,4 +39,4 @@ CurveObject::~CurveObject()
 {
 }
 
-#endif // MULTICHART
\ No newline at end of file
+#endif // MULTICHART
diff --git a/Dictionary.cpp b/Dictionary.cpp
index bd5348d8..ed5ee933 100644
--- a/Dictionary.cpp
+++ b/Dictionary.cpp
@@ -1,4 +1,13 @@
 #include "Dictionary.h"
+
+#if defined(PHREEQCI_GUI)
+#ifdef _DEBUG
+#define new DEBUG_NEW
+#undef THIS_FILE
+static char THIS_FILE[] = __FILE__;
+#endif
+#endif
+
 Dictionary::Dictionary(void)
 {
 }
diff --git a/ExchComp.cxx b/ExchComp.cxx
index 5af520b7..4072e49c 100644
--- a/ExchComp.cxx
+++ b/ExchComp.cxx
@@ -15,6 +15,14 @@
 #include "phqalloc.h"
 #include "Dictionary.h"
 
+#if defined(PHREEQCI_GUI)
+#ifdef _DEBUG
+#define new DEBUG_NEW
+#undef THIS_FILE
+static char THIS_FILE[] = __FILE__;
+#endif
+#endif
+
 //////////////////////////////////////////////////////////////////////
 // Construction/Destruction
 //////////////////////////////////////////////////////////////////////
@@ -31,68 +39,6 @@ cxxExchComp::cxxExchComp(PHRQ_io *io)
 	phase_proportion = 0.0;
 	formula_z = 0.0;
 }
-#ifdef SKIP
-cxxExchComp::cxxExchComp(std::vector < cxxExchComp > &ec_vector,
-						 std::vector < LDBLE >&f_vector)
-		//
-		// constructor for cxxExchComp from mixing 
-		//
-{
-	if (ec_vector.size() <= 0)
-		return;
-	//
-	//  check consistency
-	//
-	std::vector < LDBLE >::iterator it_f;
-	std::vector < cxxExchComp >::iterator it_ec;
-	// set fixed variables
-	it_ec = ec_vector.begin();
-	this->formula = it_ec->formula;
-	this->formula_totals = it_ec->formula_totals;
-	this->formula_z = it_ec->formula_z;
-	this->phase_name = it_ec->phase_name;
-	this->rate_name = it_ec->rate_name;
-	it_ec++;
-	for (; it_ec != ec_vector.end(); it_ec++)
-	{
-		if (it_ec->formula != this->formula ||
-			it_ec->formula_z != this->formula_z ||
-			it_ec->phase_name != this->phase_name ||
-			this->rate_name != this->rate_name)
-		{
-			error_msg
-				("Mixing exchange components. Formula, z, phase_name, or rate_name did not match",
-				 STOP);
-		}
-	}
-	// calculate sum of extensive factors
-	LDBLE sum_extensive = 0;
-	for (it_f = f_vector.begin(); it_f != f_vector.end(); it_f++)
-	{
-		sum_extensive += *it_f;
-	}
-	this->moles = 0;
-	this->la = 0;
-	this->charge_balance = 0;
-	this->phase_proportion = 0;
-	this->totals.clear();
-	this->totals.type = cxxNameDouble::ND_ELT_MOLES;
-	it_ec = ec_vector.begin();
-	it_f = f_vector.begin();
-	for (; it_ec != ec_vector.end();)
-	{
-		LDBLE extensive = *it_f;
-		LDBLE intensive = extensive / sum_extensive;
-		this->moles += it_ec->moles * extensive;
-		this->la += it_ec->la * intensive;
-		this->charge_balance += it_ec->charge_balance * extensive;
-		this->phase_proportion += it_ec->phase_proportion * intensive;
-		this->totals.add_extensive(it_ec->totals, extensive);
-		it_ec++;
-		it_f++;
-	}
-}
-#endif
 cxxExchComp::~cxxExchComp()
 {
 }
@@ -360,7 +306,8 @@ cxxExchComp::add(const cxxExchComp & addee, LDBLE extensive)
 	this->la = f1 * this->la + f2 * addee.la;
 	this->charge_balance += addee.charge_balance * extensive;
 
-	if (this->phase_name != addee.phase_name)
+	//if (this->phase_name != addee.phase_name)
+	if (Phreeqc::strcmp_nocase(this->phase_name.c_str(), addee.phase_name.c_str()) != 0)
 	{
 		std::ostringstream oss;
 		oss <<
@@ -374,7 +321,8 @@ cxxExchComp::add(const cxxExchComp & addee, LDBLE extensive)
 		this->phase_proportion =
 			this->phase_proportion * f1 + addee.phase_proportion * f2;
 	}
-	if (this->rate_name != addee.rate_name)
+	//if (this->rate_name != addee.rate_name)
+	if (Phreeqc::strcmp_nocase(this->rate_name.c_str(), addee.rate_name.c_str()) != 0)
 	{
 		std::ostringstream oss;
 		oss <<
@@ -404,7 +352,7 @@ cxxExchComp::multiply(LDBLE extensive)
 { 
 	this->totals.multiply(extensive);
 	this->charge_balance *= extensive;  
-	this->phase_proportion *= extensive;
+	//this->phase_proportion *= extensive;
 }
 
 void
@@ -447,4 +395,4 @@ const std::vector< std::string >::value_type temp_vopts[] = {
 	std::vector< std::string >::value_type("totals"),	            // 8
 	std::vector< std::string >::value_type("formula_totals")	    // 9	
 };									   
-const std::vector< std::string > cxxExchComp::vopts(temp_vopts, temp_vopts + sizeof temp_vopts / sizeof temp_vopts[0]);
\ No newline at end of file
+const std::vector< std::string > cxxExchComp::vopts(temp_vopts, temp_vopts + sizeof temp_vopts / sizeof temp_vopts[0]);
diff --git a/ExchComp.h b/ExchComp.h
index c2846f7a..6af0718f 100644
--- a/ExchComp.h
+++ b/ExchComp.h
@@ -87,14 +87,6 @@ class cxxExchComp: public PHRQ_base
 	{
 		this->formula_z = d;
 	}
-	void Set_totals(struct elt_list *e_l, int count)
-	{
-		this->totals = cxxNameDouble(e_l, count);
-	}
-	void Set_totals(struct elt_list *e_l)
-	{
-		this->totals = cxxNameDouble(e_l);
-	}
 	void Set_totals(cxxNameDouble nd)
 	{
 		this->totals = nd;
diff --git a/Exchange.cxx b/Exchange.cxx
index 117123dd..b009bba0 100644
--- a/Exchange.cxx
+++ b/Exchange.cxx
@@ -15,6 +15,13 @@
 #include "Exchange.h"
 #include "phqalloc.h"
 
+#if defined(PHREEQCI_GUI)
+#ifdef _DEBUG
+#define new DEBUG_NEW
+#undef THIS_FILE
+static char THIS_FILE[] = __FILE__;
+#endif
+#endif
 
 //////////////////////////////////////////////////////////////////////
 // Construction/Destruction
@@ -39,6 +46,7 @@ cxxNumKeyword(io)
 	this->pitzer_exchange_gammas = true;
 	this->new_def = false;
 	this->n_solution = -999;
+	this->solution_equilibria = false;
 //
 //   Mix exchangers
 //
@@ -117,40 +125,6 @@ cxxExchange::dump_xml(std::ostream & s_oss, unsigned int indent) const
 
 	return;
 }
-#ifdef SKIP
-void
-cxxExchange::dump_xml(std::ostream & s_oss, unsigned int indent) const
-{
-	unsigned int i;
-	s_oss.precision(DBL_DIG - 1);
-	std::string indent0(""), indent1(""), indent2("");
-	for (i = 0; i < indent; ++i)
-		indent0.append(Utilities::INDENT);
-	for (i = 0; i < indent + 1; ++i)
-		indent1.append(Utilities::INDENT);
-	for (i = 0; i < indent + 2; ++i)
-		indent2.append(Utilities::INDENT);
-
-	// Exchange element and attributes
-	s_oss << indent0;
-	s_oss << "<exchange " << "\n";
-
-	s_oss << indent1;
-	s_oss << "pitzer_exchange_gammas=\"" << this->
-		pitzer_exchange_gammas << "\"" << "\n";
-
-	// components
-	s_oss << indent1;
-	s_oss << "<component " << "\n";
-	for (std::map < std::string, cxxExchComp >::const_iterator it = exchComps.begin();
-		 it != exchComps.end(); ++it)
-	{
-		(*it).second.dump_xml(s_oss, indent + 2);
-	}
-
-	return;
-}
-#endif
 void
 cxxExchange::dump_raw(std::ostream & s_oss, unsigned int indent, int *n_out) const
 {
@@ -467,7 +441,7 @@ cxxExchange::Deserialize(Dictionary & dictionary, std::vector < int >&ints, std:
 	this->exchange_comps.clear();
 	for (int n = 0; n < count; n++)
 	{
-		cxxExchComp ec;
+		cxxExchComp ec(this->io);
 		ec.Deserialize(dictionary, ints, doubles, ii, dd);
 		this->exchange_comps.push_back(ec);
 	}
diff --git a/GasComp.cxx b/GasComp.cxx
index 21a13c71..427d169b 100644
--- a/GasComp.cxx
+++ b/GasComp.cxx
@@ -15,7 +15,13 @@
 #include "phqalloc.h"
 #include "Dictionary.h"
 
-
+#if defined(PHREEQCI_GUI)
+#ifdef _DEBUG
+#define new DEBUG_NEW
+#undef THIS_FILE
+static char THIS_FILE[] = __FILE__;
+#endif
+#endif
 
 //////////////////////////////////////////////////////////////////////
 // Construction/Destruction
@@ -30,6 +36,9 @@ cxxGasComp::cxxGasComp(PHRQ_io *io)
 	p_read = 0.0;
 	moles = 0.0;
 	initial_moles = 0.0;
+	p = 0.0;
+	phi = 0.0;
+	f = 0.0;
 }
 
 cxxGasComp::~cxxGasComp()
@@ -56,6 +65,9 @@ cxxGasComp::dump_raw(std::ostream & s_oss, unsigned int indent) const
 
 	s_oss << indent0 << "# GasComp workspace variables #\n";
 	s_oss << indent0 << "-initial_moles           " << this->initial_moles << "\n";
+	s_oss << indent0 << "-p                       " << this->p << "\n";
+	s_oss << indent0 << "-phi                     " << this->phi << "\n";
+	s_oss << indent0 << "-f                       " << this->f << "\n";
 }
 
 bool
@@ -125,6 +137,37 @@ cxxGasComp::read_raw(CParser & parser, bool check)
 								 PHRQ_io::OT_CONTINUE);
 			}
 			break;
+
+		case 5:				// p
+			if (!(parser.get_iss() >> this->p))
+			{
+				this->p = 0;
+				parser.incr_input_error();
+				parser.error_msg("Expected numeric value for pressure.",
+					PHRQ_io::OT_CONTINUE);
+			}
+			break;
+
+		case 6:				// phi
+			if (!(parser.get_iss() >> this->phi))
+			{
+				this->phi = 0;
+				parser.incr_input_error();
+				parser.error_msg("Expected numeric value for phi.",
+					PHRQ_io::OT_CONTINUE);
+			}
+			break;
+
+		case 7:				// f
+			if (!(parser.get_iss() >> this->f))
+			{
+				this->f = 0;
+				parser.incr_input_error();
+				parser.error_msg("Expected numeric value for f.",
+					PHRQ_io::OT_CONTINUE);
+			}
+			break;
+
 		}
 		if (opt == CParser::OPT_EOF || opt == CParser::OPT_KEYWORD)
 			break;
@@ -150,9 +193,9 @@ cxxGasComp::add(const cxxGasComp & addee, LDBLE extensive)
 	if (addee.phase_name.size() == 0)
 		return;
 
-	/*
-	ext1 = this->moles;
-	ext2 = addee.moles * extensive;
+	double f1, f2;
+	double ext1 = this->moles;
+	double ext2 = addee.moles * extensive;
 	if (ext1 + ext2 != 0)
 	{
 		f1 = ext1 / (ext1 + ext2);
@@ -163,13 +206,15 @@ cxxGasComp::add(const cxxGasComp & addee, LDBLE extensive)
 		f1 = 0.5;
 		f2 = 0.5;
 	}
-	*/
 
 	assert(this->phase_name == addee.phase_name);
 
-	this->p_read += addee.p_read * extensive;
+	this->p_read = this->p_read*f1 + addee.p_read * f2;
 	this->moles += addee.moles * extensive;
 	this->initial_moles += addee.initial_moles * extensive;
+	this->p = this->p * f1 + addee.p * f2;
+	this->phi = this->phi * f1 + addee.phi * f2;
+	this->f = this->f * f1 + addee.f * f2;
 }
 
 void
@@ -178,6 +223,9 @@ cxxGasComp::multiply(LDBLE extensive)
 	this->p_read *= extensive;
 	this->moles *= extensive;
 	this->initial_moles *= extensive;
+	this->p *= 1.0;
+	this->phi *= 1.0;
+	this->f *= 1.0;
 }
 void
 cxxGasComp::Serialize(Dictionary & dictionary, std::vector < int >&ints, std::vector < double >&doubles)
@@ -186,6 +234,9 @@ cxxGasComp::Serialize(Dictionary & dictionary, std::vector < int >&ints, std::ve
 	doubles.push_back(this->moles);
 	doubles.push_back(this->p_read);
 	doubles.push_back(this->initial_moles);
+	doubles.push_back(this->p);
+	doubles.push_back(this->phi);
+	doubles.push_back(this->f);
 }
 
 void
@@ -196,13 +247,19 @@ cxxGasComp::Deserialize(Dictionary & dictionary, std::vector < int >&ints,
 	this->moles = doubles[dd++];
 	this->p_read = doubles[dd++];
 	this->initial_moles = doubles[dd++];
+	this->p = doubles[dd++];
+	this->phi = doubles[dd++];
+	this->f = doubles[dd++];
 }
 
 const std::vector< std::string >::value_type temp_vopts[] = {
-	std::vector< std::string >::value_type("phase_name"),	// 0 
-	std::vector< std::string >::value_type("name"),	        // 1
-	std::vector< std::string >::value_type("p_read"),	    // 2 
-	std::vector< std::string >::value_type("moles"),	    // 3 
-	std::vector< std::string >::value_type("initial_moles")	// 4 
+	std::vector< std::string >::value_type("phase_name"),	 // 0 
+	std::vector< std::string >::value_type("name"),	         // 1
+	std::vector< std::string >::value_type("p_read"),	     // 2 
+	std::vector< std::string >::value_type("moles"),	     // 3 
+	std::vector< std::string >::value_type("initial_moles"), // 4 
+	std::vector< std::string >::value_type("p"),             // 5 
+	std::vector< std::string >::value_type("phi"),           // 6 
+	std::vector< std::string >::value_type("f")              // 7 
 };									   
 const std::vector< std::string > cxxGasComp::vopts(temp_vopts, temp_vopts + sizeof temp_vopts / sizeof temp_vopts[0]);	
diff --git a/GasComp.h b/GasComp.h
index d4661a6b..ce44e100 100644
--- a/GasComp.h
+++ b/GasComp.h
@@ -28,6 +28,12 @@ class cxxGasComp: public PHRQ_base
 	void Set_p_read(LDBLE t) {this->p_read = t;}
 	LDBLE Get_moles() const {return this->moles;}
 	void Set_moles(LDBLE t) {this->moles = t;}
+	LDBLE Get_p() const { return this->p; }
+	void Set_p(LDBLE t) { this->p = t; }
+	LDBLE Get_phi() const { return this->phi; }
+	void Set_phi(LDBLE t) { this->phi = t; }
+	LDBLE Get_f() const { return this->f; }
+	void Set_f(LDBLE t) { this->f = t; }
 	LDBLE Get_initial_moles() const {return this->initial_moles;}
 	void Set_initial_moles(LDBLE t) {this->initial_moles = t;}
 
@@ -44,6 +50,9 @@ class cxxGasComp: public PHRQ_base
 	LDBLE p_read;
 	// internal workspace
 	LDBLE initial_moles;
+	LDBLE p;
+	LDBLE phi;
+	LDBLE f;
 	const static std::vector < std::string > vopts;
 };
 
diff --git a/GasPhase.cxx b/GasPhase.cxx
index 7be3206c..d4c651ef 100644
--- a/GasPhase.cxx
+++ b/GasPhase.cxx
@@ -14,6 +14,13 @@
 #include "cxxMix.h"
 #include "phqalloc.h"
 
+#if defined(PHREEQCI_GUI)
+#ifdef _DEBUG
+#define new DEBUG_NEW
+#undef THIS_FILE
+static char THIS_FILE[] = __FILE__;
+#endif
+#endif
 
 //////////////////////////////////////////////////////////////////////
 // Construction/Destruction
@@ -36,7 +43,6 @@ cxxGasPhase::cxxGasPhase(PHRQ_io * io)
 	pr_in = false;
 	temperature = 298.15;
 }
-#ifdef SKIP
 cxxGasPhase::cxxGasPhase(std::map < int, cxxGasPhase > &entity_map,
 		cxxMix & mx, int l_n_user, PHRQ_io * io)
 : cxxNumKeyword(io)
@@ -47,87 +53,13 @@ cxxGasPhase::cxxGasPhase(std::map < int, cxxGasPhase > &entity_map,
 	v_m = 0;
 	pr_in = false;
 	bool first = true;
-//
-//   Mix
-//
-	// accumulate in map
-	std::map<std::string, cxxGasComp> comp_map;
-	std::map<std::string, cxxGasComp>::iterator comp_it;
+	new_def = false;
+	solution_equilibria = false;
+	n_solution = -999;
+	type = cxxGasPhase::GP_PRESSURE;
+	total_moles = 0.0;
+	temperature = 298.15;
 
-	const std::map < int, LDBLE > & mixcomps = mx.Get_mixComps();
-	std::map < int, LDBLE >::const_iterator it;
-	for (it = mixcomps.begin(); it != mixcomps.end(); it++)
-	{
-		const cxxGasPhase *entity_ptr =	&(entity_map.find(it->first)->second);
-		if (first)
-		{
-			this->new_def = entity_ptr->new_def;
-			this->solution_equilibria = entity_ptr->solution_equilibria;
-			this->n_solution = entity_ptr->n_solution;
-			this->type = entity_ptr->type;
-			this->total_p = entity_ptr->total_p * it->second;
-			this->total_moles = entity_ptr->total_moles * it->second;
-			this->volume = entity_ptr->volume * it->second;
-			this->v_m = entity_ptr->v_m * it->second;
-			this->pr_in = entity_ptr->pr_in;
-			this->temperature = entity_ptr->temperature;
-			first = false;
-		}
-		else
-		{
-			if (this->type != entity_ptr->type)
-			{
-				std::ostringstream oss;
-				oss << "Cannot mix two gas_phases with differing types.";
-				error_msg(oss.str().c_str(), CONTINUE);
-				return;
-			}
-
-			this->total_p += entity_ptr->total_p * it->second;
-			this->volume += entity_ptr->volume * it->second;
-			this->v_m += entity_ptr->v_m * it->second;
-		}
-		cxxGasPhase *gas_phase_ptr = Utilities::Rxn_find(entity_map, it->first);
-		if (gas_phase_ptr)
-		{
-			std::vector<cxxGasComp> add_comps = gas_phase_ptr->Get_gas_comps();
-			for (size_t i = 0; i < add_comps.size(); i++)
-			{
-				comp_it = comp_map.find(add_comps[i].Get_phase_name());
-				if (comp_it != comp_map.end())
-				{
-					comp_it->second.add(add_comps[i], it->second);
-				}
-				else
-				{
-					cxxGasComp gc(add_comps[i]);
-					gc.multiply(it->second);
-					comp_map[add_comps[i].Get_phase_name()] = gc;
-				}
-			}
-
-		}
-	}
-
-	// put map into vector
-	this->gas_comps.clear();
-	std::vector<cxxGasComp> gc;
-	for (comp_it = comp_map.begin(); comp_it != comp_map.end(); comp_it++)
-	{
-		this->gas_comps.push_back(comp_it->second);
-	}
-}
-#endif
-cxxGasPhase::cxxGasPhase(std::map < int, cxxGasPhase > &entity_map,
-		cxxMix & mx, int l_n_user, PHRQ_io * io)
-: cxxNumKeyword(io)
-{
-	this->n_user = this->n_user_end = l_n_user;
-	total_p = 0;
-	volume = 0;
-	v_m = 0;
-	pr_in = false;
-	bool first = true;
 //
 //   Mix
 //
@@ -169,9 +101,9 @@ cxxGasPhase::cxxGasPhase(std::map < int, cxxGasPhase > &entity_map,
 				this->pr_in = entity_ptr->pr_in;
 				this->temperature = entity_ptr->temperature;
 				first = false;
-				}
-				else
-				{
+			}
+			else
+			{
 				if (this->type != entity_ptr->type)
 				{
 					std::ostringstream oss;
@@ -180,9 +112,13 @@ cxxGasPhase::cxxGasPhase(std::map < int, cxxGasPhase > &entity_map,
 					return;
 				}
 
-				this->total_p += entity_ptr->total_p * it->second;
+				this->total_moles += entity_ptr->total_moles * it->second;
 				this->volume += entity_ptr->volume * it->second;
-				this->v_m += entity_ptr->v_m * it->second;
+				if (sum_fractions > 0.0)
+				{
+					this->v_m += entity_ptr->v_m * it->second / sum_fractions;
+					this->total_p += entity_ptr->total_p  * it->second / sum_fractions;
+				}
 			}
 		}
 		cxxGasPhase *gas_phase_ptr = Utilities::Rxn_find(entity_map, it->first);
@@ -215,102 +151,10 @@ cxxGasPhase::cxxGasPhase(std::map < int, cxxGasPhase > &entity_map,
 		this->gas_comps.push_back(comp_it->second);
 	}
 }
-#ifdef SKIP
-cxxGasPhase::cxxGasPhase(const std::map < int, cxxGasPhase > &entities,
-						 cxxMix & mix, int l_n_user, PHRQ_io * io):
-cxxNumKeyword(io)
-{
-	this->n_user = this->n_user_end = l_n_user;
-	gasPhaseComps.type = cxxNameDouble::ND_NAME_COEF;
-	total_p = 0;
-	volume = 0;
-	v_m = 0;
-	pr_in = false;
-	bool first = true;
-//
-//   Mix
-//
-	//cxxNameDouble gasPhaseComps;
-	const std::map < int, LDBLE > & mixcomps = mix.Get_mixComps();
-	std::map < int, LDBLE >::const_iterator it;
-	for (it = mixcomps.begin(); it != mixcomps.end(); it++)
-	{
-		if (entities.find(it->first) != entities.end())
-		{
-			const cxxGasPhase *entity_ptr =
-				&(entities.find(it->first)->second);
-			this->gasPhaseComps.add_extensive(entity_ptr->gasPhaseComps,
-											  it->second);
-			//GP_TYPE type;
-			//LDBLE total_p;
-			//LDBLE volume;
-			if (first)
-			{
-				this->type = entity_ptr->type;
-				this->total_p = entity_ptr->total_p * it->second;
-				this->volume = entity_ptr->volume * it->second;
-				this->v_m = entity_ptr->v_m * it->second;
-				this->pr_in = entity_ptr->pr_in;
-				first = false;
-			}
-			else
-			{
-				if (this->type != entity_ptr->type)
-				{
-					std::ostringstream oss;
-					oss << "Cannot mix two gas_phases with differing types.";
-					error_msg(oss.str().c_str(), CONTINUE);
-					//input_error++;
-					return;
-				}
-
-				this->total_p += entity_ptr->total_p * it->second;
-				this->volume += entity_ptr->volume * it->second;
-				this->v_m += entity_ptr->v_m * it->second;
-			}
-		}
-	}
-}
-#endif
 cxxGasPhase::~cxxGasPhase()
 {
 }
 
-#ifdef SKIP
-void
-cxxGasPhase::dump_xml(std::ostream & s_oss, unsigned int indent) const const
-{
-	unsigned int i;
-	s_oss.precision(DBL_DIG - 1);
-	std::string indent0(""), indent1(""), indent2("");
-	for (i = 0; i < indent; ++i)
-		indent0.append(Utilities::INDENT);
-	for (i = 0; i < indent + 1; ++i)
-		indent1.append(Utilities::INDENT);
-	for (i = 0; i < indent + 2; ++i)
-		indent2.append(Utilities::INDENT);
-
-	// GasPhase element and attributes
-	s_oss << indent0;
-	s_oss << "<gas_phase " << "\n";
-
-	s_oss << indent1;
-	s_oss << "pitzer_gas_phase_gammas=\"" << this->
-		pitzer_gas_phase_gammas << "\"" << "\n";
-
-	// components
-	s_oss << indent1;
-	s_oss << "<component " << "\n";
-	for (std::list < cxxGasPhaseComp >::const_iterator it =
-		 gas_phaseComps.begin(); it != gas_phaseComps.end(); ++it)
-	{
-		it->dump_xml(s_oss, indent + 2);
-	}
-
-	return;
-}
-#endif
-
 void
 cxxGasPhase::dump_raw(std::ostream & s_oss, unsigned int indent, int *n_out) const
 {
@@ -621,7 +465,7 @@ cxxGasPhase::totalize(Phreeqc * phreeqc_ptr)
 	// component structures
 	for (size_t i = 0; i < this->gas_comps.size(); i++)
 	{
-		struct phase *phase_ptr;
+		class phase *phase_ptr;
 		int l;
 		phase_ptr = phreeqc_ptr-> phase_bsearch(this->gas_comps[i].Get_phase_name().c_str(), &l, FALSE);
 		if (phase_ptr != NULL)
@@ -645,6 +489,92 @@ LDBLE cxxGasPhase::Calc_total_moles(void)const
 	}
 	return tot;
 }
+void cxxGasPhase::Delete_component(const std::string comp_name)
+{
+	for (size_t i = 0; i < this->gas_comps.size(); i++)
+	{
+		if (Utilities::strcmp_nocase(this->gas_comps[i].Get_phase_name().c_str(), comp_name.c_str()) == 0)
+		{
+			this->gas_comps.erase(this->gas_comps.begin() + i); // To delete the ith element
+			break;
+		}
+	}
+}
+void cxxGasPhase::Set_component_moles(const std::string comp_name, const double moles)
+{
+	if (moles < 0.0)
+	{
+		this->Delete_component(comp_name);
+	}
+	else
+	{
+		cxxGasComp* ptr = this->Find_comp(comp_name.c_str());
+		if (ptr != NULL)
+		{
+			ptr->Set_moles(moles);
+		}
+		else
+		{
+			cxxGasComp temp_comp;
+			temp_comp.Set_phase_name(comp_name);
+			temp_comp.Set_moles(moles);
+			this->gas_comps.push_back(temp_comp);
+		}
+	}
+}
+double cxxGasPhase::Get_component_moles(const std::string comp_name)
+{
+	double moles = -1.0;
+	for (size_t i = 0; i < this->gas_comps.size(); i++)
+	{
+		if (Utilities::strcmp_nocase(this->gas_comps[i].Get_phase_name().c_str(), comp_name.c_str()) == 0)
+		{
+			moles = this->gas_comps[i].Get_moles();
+			break;
+		}
+	}
+	return moles;
+}
+double cxxGasPhase::Get_component_p(const std::string comp_name)
+{
+	double p = -1.0;
+	for (size_t i = 0; i < this->gas_comps.size(); i++)
+	{
+		if (Utilities::strcmp_nocase(this->gas_comps[i].Get_phase_name().c_str(), comp_name.c_str()) == 0)
+		{
+			p = this->gas_comps[i].Get_p();
+			break;
+		}
+	}
+	return p;
+}
+double cxxGasPhase::Get_component_phi(const std::string comp_name)
+{
+	double phi = -1.0;
+	for (size_t i = 0; i < this->gas_comps.size(); i++)
+	{
+		if (Utilities::strcmp_nocase(this->gas_comps[i].Get_phase_name().c_str(), comp_name.c_str()) == 0)
+		{
+			phi = this->gas_comps[i].Get_phi();
+			break;
+		}
+	}
+	return phi;
+}
+double cxxGasPhase::Get_component_f(const std::string comp_name)
+{
+	double f = -1.0;
+	for (size_t i = 0; i < this->gas_comps.size(); i++)
+	{
+		if (Utilities::strcmp_nocase(this->gas_comps[i].Get_phase_name().c_str(), comp_name.c_str()) == 0)
+		{
+			f = this->gas_comps[i].Get_f();
+			break;
+		}
+	}
+	return f;
+}
+
 cxxGasComp *
 cxxGasPhase::Find_comp(const char * comp_name)
 {
diff --git a/GasPhase.h b/GasPhase.h
index 7dde49d1..1798feb1 100644
--- a/GasPhase.h
+++ b/GasPhase.h
@@ -24,7 +24,8 @@ class cxxGasPhase:public cxxNumKeyword
 	enum GP_TYPE
 	{
 		GP_PRESSURE = 0,
-		GP_VOLUME = 1
+		GP_VOLUME = 1,
+		GP_UNKNOWN = 2
 	};
 
 	//void dump_xml(std::ostream& os, unsigned int indent = 0)const;
@@ -69,7 +70,12 @@ class cxxGasPhase:public cxxNumKeyword
 	cxxGasComp *Find_comp(const char * comp_name);
 	void Serialize(Dictionary & dictionary, std::vector < int >&ints, std::vector < double >&doubles);
 	void Deserialize(Dictionary & dictionary, std::vector < int >&ints, std::vector < double >&doubles, int &ii, int &dd);
-
+	void Delete_component(const std::string comp_name);
+	void Set_component_moles(const std::string comp_name, const double moles);
+	double Get_component_moles(const std::string comp_name);
+	double Get_component_p(const std::string comp_name);
+	double Get_component_phi(const std::string comp_name);
+	double Get_component_f(const std::string comp_name);
 protected:
 	void add(const cxxGasPhase & addee, LDBLE extensive);
 
diff --git a/ISolution.cxx b/ISolution.cxx
index 29afa583..a7728789 100644
--- a/ISolution.cxx
+++ b/ISolution.cxx
@@ -13,6 +13,13 @@
 #include "ISolution.h"
 #include "phqalloc.h"
 
+#if defined(PHREEQCI_GUI)
+#ifdef _DEBUG
+#define new DEBUG_NEW
+#undef THIS_FILE
+static char THIS_FILE[] = __FILE__;
+#endif
+#endif
 
 //////////////////////////////////////////////////////////////////////
 // Construction/Destruction
@@ -23,7 +30,7 @@ cxxISolution::cxxISolution(PHRQ_io *io)
 units("mMol/kgw")
 {
 	default_pe = "pe";
-	cxxChemRxn temp_pe_reactions;
+	CReaction temp_pe_reactions;
 	pe_reactions[default_pe] = temp_pe_reactions;
 	this->calc_density = false;
 
@@ -31,179 +38,3 @@ units("mMol/kgw")
 cxxISolution::~cxxISolution()
 {
 }
-
-#ifdef SKIP_OR_MOVE_TO_STRUCTURES
-void
-cxxISolution::ConvertUnits(Phreeqc * phreeqc_ptr)
-  //
-  // Converts from input units to moles per kilogram water
-  //
-{
-	LDBLE sum_solutes = 0;
-	// foreach conc
-	std::map < std::string, cxxISolutionComp >::iterator iter =
-		this->comps.begin();
-	for (; iter != this->comps.end(); ++iter)
-	{
-		struct master *master_ptr = phreeqc_ptr-> master_bsearch(iter->first.c_str());
-		if (master_ptr != NULL && (master_ptr->minor_isotope == TRUE))
-			continue;
-		//if (iter->second.Get_description() == "H(1)" || iter->second.Get_description() == "E") continue;
-		if (strcmp(iter->second.Get_description().c_str(), "H(1)") == 0
-			|| strcmp(iter->second.Get_description().c_str(), "E"))
-			continue;
-		if (iter->second.get_input_conc() <= 0.0)
-			continue;
-/*
-*   Convert liters to kg solution
-*/
-		LDBLE moles = iter->second.get_input_conc();
-		if (this->units.find("/l") != std::string::npos)
-		{
-			moles /= this->density;
-		}
-/*
-* Convert to moles
-*/
-		//set gfw for element
-		iter->second.set_gfw(phreeqc_ptr);
-		// convert to moles
-		if (iter->second.get_units().find("g/") != std::string::npos)
-		{
-			if (iter->second.get_gfw() != 0)
-			{
-				moles /= iter->second.get_gfw();
-			}
-			else
-			{
-				std::ostringstream oss;
-				oss << "Could not find gfw, " << iter->second.
-					Get_description();
-				error_msg(oss.str().c_str(), CONTINUE);
-			}
-		}
-/*
-*   Convert milli or micro
-*/
-		char c = iter->second.get_units().c_str()[0];
-		if (c == 'm')
-		{
-			moles *= 1e-3;
-		}
-		else if (c == 'u')
-		{
-			moles *= 1e-6;
-		}
-		iter->second.set_moles(moles);
-/*
-*   Sum grams of solute, convert from moles necessary
-*/
-		sum_solutes += moles * (iter->second.get_gfw());
-	}
-/*
- *   Convert /kgs to /kgw
- */
-	LDBLE l_mass_water;
-	if ((this->units.find("kgs") != std::string::npos) ||
-		(this->units.find("/l") != std::string::npos))
-	{
-		l_mass_water = 1.0 - 1e-3 * sum_solutes;
-		for (; iter != this->comps.end(); ++iter)
-		{
-			iter->second.set_moles(iter->second.get_moles() / l_mass_water);
-		}
-	}
-/*
- *   Scale by mass of water in solution
- */
-	l_mass_water = this->mass_water;
-	for (; iter != this->comps.end(); ++iter)
-	{
-		iter->second.set_moles(iter->second.get_moles() * l_mass_water);
-	}
-}
-#endif
-
-#ifdef SKIP
-void
-cxxISolution::dump_xml(std::ostream & os, unsigned int indent) const const
-{
-	unsigned int i;
-
-	for (i = 0; i < indent; ++i)
-		os << Utilities::INDENT;
-	os << "<solution>\n";
-
-	cxxNumKeyword::dump_xml(os, indent);
-
-	for (i = 0; i < indent + 1; ++i)
-		os << Utilities::INDENT;
-	os << "<temp>" << this->get_tc() << "</temp>" << "\n";
-
-	for (i = 0; i < indent + 1; ++i)
-		os << Utilities::INDENT;
-	os << "<pH>" << this->get_ph() << "</pH>" << "\n";
-
-	for (i = 0; i < indent + 1; ++i)
-		os << Utilities::INDENT;
-	os << "<pe>" << this->get_solution_pe() << "</pe>" << "\n";
-
-	assert(this->pe.size() > 0);
-	assert(this->default_pe >= 0);
-	assert(this->pe.size() > (unsigned int) this->default_pe);
-
-	for (i = 0; i < indent + 1; ++i)
-		os << Utilities::INDENT;
-	os << "<units>" << this->get_units() << "</units>" << "\n";
-
-	for (i = 0; i < indent + 1; ++i)
-		os << Utilities::INDENT;
-	os << "<density>" << this->get_density() << "</density>" << "\n";
-
-	// foreach conc
-	if (!this->totals.empty())
-	{
-		for (i = 0; i < indent + 1; ++i)
-			os << Utilities::INDENT;
-		os << "<totals>\n";
-
-		std::vector < cxxISolutionComp >::const_iterator iter =
-			this->totals.begin();
-		for (; iter != this->totals.end(); ++iter)
-		{
-			(*iter).dump_xml(*this, os, indent + 2);
-		}
-
-		for (i = 0; i < indent + 1; ++i)
-			os << Utilities::INDENT;
-		os << "</totals>\n";
-	}
-
-	// foreach isotope
-	if (!this->isotopes.empty())
-	{
-		for (i = 0; i < indent + 1; ++i)
-			os << Utilities::INDENT;
-		os << "<isotopes>\n";
-
-		std::list < cxxIsotope >::const_iterator iter =
-			this->isotopes.begin();
-		for (; iter != this->isotopes.end(); ++iter)
-		{
-			(*iter).dump_xml(os, indent + 2);
-		}
-
-		for (i = 0; i < indent + 1; ++i)
-			os << Utilities::INDENT;
-		os << "</isotopes>\n";
-	}
-
-	for (i = 0; i < indent + 1; ++i)
-		os << Utilities::INDENT;
-	os << "<water>" << this->get_mass_water() << "</water>" << "\n";
-
-	for (i = 0; i < indent; ++i)
-		os << Utilities::INDENT;
-	os << "</solution>" << "\n";
-}
-#endif
diff --git a/ISolution.h b/ISolution.h
index 1c7de94e..10fb7160 100644
--- a/ISolution.h
+++ b/ISolution.h
@@ -38,17 +38,15 @@ class cxxISolution: public PHRQ_base
 	std::map < std::string, cxxISolutionComp > &Get_comps(void) {return this->comps;}
 	const std::map < std::string, cxxISolutionComp > &Get_comps(void)const {return this->comps;}
 	void Set_comps(std::map < std::string, cxxISolutionComp > &c) {this->comps = c;}
-	std::map < std::string, cxxChemRxn >  &Get_pe_reactions(void) {return this->pe_reactions;}
-	void Set_pe_reactions(std::map < std::string, cxxChemRxn >  &pe) {this->pe_reactions = pe;}
-	//void dump_xml(std::ostream& os, unsigned int indent = 0)const;
-	//void ConvertUnits(Phreeqc * phreeqc_ptr);
+	std::map<std::string, CReaction>& Get_pe_reactions(void) { return this->pe_reactions; }
+	void Set_pe_reactions(std::map < std::string, CReaction >& pe) { this->pe_reactions = pe; }
 
   protected:
 	friend class cxxISolutionComp;	// for this->pe access
 	std::string units;
 	bool calc_density;
 	std::map < std::string, cxxISolutionComp > comps;
-	std::map <std::string, cxxChemRxn > pe_reactions;
+	std::map <std::string, CReaction> pe_reactions;
 	const char * default_pe;
 };
 
diff --git a/ISolutionComp.cxx b/ISolutionComp.cxx
index 7e0ca016..d9fd455f 100644
--- a/ISolutionComp.cxx
+++ b/ISolutionComp.cxx
@@ -9,6 +9,14 @@
 #include "Solution.h"
 #include "phqalloc.h"
 
+#if defined(PHREEQCI_GUI)
+#ifdef _DEBUG
+#define new DEBUG_NEW
+#undef THIS_FILE
+static char THIS_FILE[] = __FILE__;
+#endif
+#endif
+
 cxxISolutionComp::cxxISolutionComp(PHRQ_io *io):
 PHRQ_base(io),
 moles(0.0), 
@@ -21,259 +29,6 @@ cxxISolutionComp::~cxxISolutionComp(void)
 {
 }
 
-#ifdef SKIP_OR_MOVE_TO_STRUCTURES
-struct conc *
-cxxISolutionComp::cxxISolutionComp2conc(Phreeqc * phreeqc_ptr, const std::map < std::string,
-										cxxISolutionComp > &totals)
-		// for ISolutions
-		// takes a std::vector cxxISolutionComp structures
-		// returns list of conc structures
-{
-	struct conc *c;
-	c = (struct conc *)
-		phreeqc_ptr-> PHRQ_malloc((size_t) ((totals.size() + 1) * sizeof(struct conc)));
-	if (c == NULL)
-		phreeqc_ptr-> malloc_error();
-	int i = 0;
-	for (std::map < std::string, cxxISolutionComp >::const_iterator it = totals.begin();
-		 it != totals.end(); ++it)
-	{
-		c[i].description = phreeqc_ptr-> string_duplicate(it->second.description.c_str());
-		c[i].moles = it->second.moles;
-		c[i].input_conc = it->second.input_conc;
-		if (it->second.units.size() == 0)
-			c[i].units = NULL;
-		else
-			c[i].units = phreeqc_ptr-> string_hsave(it->second.units.c_str());
-		if (it->second.equation_name.size() == 0)
-			c[i].equation_name = NULL;
-		else
-			c[i].equation_name = phreeqc_ptr-> string_hsave(it->second.equation_name.c_str());
-		c[i].phase_si = it->second.phase_si;
-		c[i].n_pe = it->second.n_pe;
-		c[i].as = phreeqc_ptr-> string_hsave(it->second.as.c_str());
-		c[i].gfw = it->second.gfw;
-		//c[i].skip                = 0;
-		c[i].phase = NULL;
-		i++;
-	}
-	c[i].description = NULL;
-	return (c);
-}
-#endif
-
-#ifdef SKIP_OR_MOVE_TO_STRUCTURES
-void
-cxxISolutionComp::set_gfw(Phreeqc * phreeqc_ptr)
-{
-// return gfw
-	if (this->gfw > 0.0)
-		return;
-// calculate gfw from as or from master species gfw
-	if (this->as.size() != 0)
-	{
-		/* use given chemical formula to calculate gfw */
-		LDBLE l_gfw;
-		if (phreeqc_ptr-> compute_gfw(this->as.c_str(), &l_gfw) == ERROR)
-		{
-			std::ostringstream oss;
-			oss << "Could not compute gfw, " << this->as;
-			error_msg(oss.str().c_str(), CONTINUE);
-			return;
-		}
-		//if (this->description == "Alkalinity" && this->as == "CaCO3") 
-		if (strcmp(this->description.c_str(), "Alkalinity") == 0
-			&& strcmp(this->as.c_str(), "CaCO3"))
-		{
-			l_gfw /= 2.;
-		}
-		this->gfw = l_gfw;
-		return;
-	}
-	/* use gfw of master species */
-	std::string str(this->description);
-	struct master *master_ptr = phreeqc_ptr-> master_bsearch(str.c_str());
-	if (master_ptr != NULL)
-	{
-		/* use gfw for element redox state */
-		this->gfw = master_ptr->gfw;
-		return;
-	}
-	std::ostringstream oss;
-	oss << "Could not find gfw, " << this->description;
-	error_msg(oss.str().c_str(), CONTINUE);
-	return;
-}
-#endif
-#ifdef SKIP
-cxxISolutionComp::STATUS_TYPE cxxISolutionComp::read(CParser & parser,
-													 cxxISolution & solution)
-{
-	// std::string& str = parser.line(); 
-	std::string str = parser.line();
-
-	// defaults set in ctor
-
-	// Remove space between "kg" and "solution" or "water" in units
-	Utilities::replace("Kg", "kg", str);
-	Utilities::replace("KG", "kg", str);
-	while (Utilities::replace("kg ", "kg", str));
-
-	std::istream::pos_type ptr = 0;
-
-	//
-	// Read master species list for mass balance equation
-	//
-	std::string token;
-	std::string token1;
-	int
-		count_redox_states = 0;
-	CParser::TOKEN_TYPE j;
-	while (((j = parser.copy_token(token, ptr)) == CParser::TT_UPPER) ||
-		   (token[0] == '[') ||
-		   (Utilities::strcmp_nocase_arg1(token.c_str(), "ph") == 0) ||
-		   (Utilities::strcmp_nocase_arg1(token.c_str(), "pe") == 0))
-	{
-		++count_redox_states;
-		Utilities::replace("(+", "(", token);
-		if (count_redox_states > 1)
-			token1 += " ";
-		token1 += token;
-	}
-	if (count_redox_states == 0)
-	{
-		parser.incr_input_error();
-		parser.
-			error_msg
-			("No element or master species given for concentration input.",
-			 PHRQ_io::OT_CONTINUE);
-		return cxxISolutionComp::ERROR;
-	}
-	description = token1;
-
-	// Determine if reading alkalinity, allow equivalents for units
-	Utilities::str_tolower(token1);
-	bool
-		alk = false;
-	if (token1.find("alk") == 0)
-	{
-		alk = true;
-	}
-
-	// Read concentration
-	if (!(std::istringstream(token) >> this->input_conc))
-	{
-		std::ostringstream err;
-		err << "Concentration data error for " << token1 <<
-			" in solution input.";
-		parser.error_msg(err, PHRQ_io::OT_CONTINUE);
-		return cxxISolutionComp::ERROR;
-	}
-	if ((j = parser.copy_token(token, ptr)) == CParser::TT_EMPTY)
-		return cxxISolutionComp::OK;
-
-	// Read optional data
-	token1 = token;
-
-	// Check for units info
-	if (parser.check_units(token1, alk, false, solution.get_units(), false) ==
-		CParser::OK)
-	{
-		if (parser.
-			check_units(token1, alk, false, solution.get_units(),
-						true) == CParser::OK)
-		{
-			this->units = token1;
-			if ((j = parser.copy_token(token, ptr)) == CParser::TT_EMPTY)
-				return cxxISolutionComp::OK;
-		}
-		else
-		{
-			return cxxISolutionComp::ERROR;
-		}
-	}
-
-	// Check for "as" followed by formula to be used for gfw
-	token1 = token;
-	Utilities::str_tolower(token1);
-	if (token1.compare("as") == 0)
-	{
-		parser.copy_token(token, ptr);
-		this->as = token;
-		if ((j = parser.copy_token(token, ptr)) == CParser::TT_EMPTY)
-			return cxxISolutionComp::OK;
-	}
-	// Check for "gfw" followed by gram formula weight
-	else if (token1.compare("gfw") == 0)
-	{
-		if (parser.copy_token(token, ptr) != CParser::TT_DIGIT)
-		{
-			parser.error_msg("Expecting gram formula weight.",
-							 PHRQ_io::OT_CONTINUE);
-			return cxxISolutionComp::ERROR;
-		}
-		else
-		{
-			parser.get_iss() >> this->gfw;
-			if ((j = parser.copy_token(token, ptr)) == CParser::TT_EMPTY)
-				return cxxISolutionComp::OK;
-		}
-	}
-
-	// Check for redox couple for pe
-	if (Utilities::strcmp_nocase_arg1(token.c_str(), "pe") == 0)
-	{
-		this->n_pe = cxxPe_Data::store(solution.pe, token);
-		if ((j = parser.copy_token(token, ptr)) == CParser::TT_EMPTY)
-			return cxxISolutionComp::OK;
-	}
-	else if (token.find("/") != std::string::npos)
-	{
-		if (parser.parse_couple(token) == CParser::OK)
-		{
-			this->n_pe = cxxPe_Data::store(solution.pe, token);
-			if ((j = parser.copy_token(token, ptr)) == CParser::TT_EMPTY)
-				return cxxISolutionComp::OK;
-		}
-		else
-		{
-			return cxxISolutionComp::ERROR;
-		}
-	}
-
-	// Must have phase
-	this->equation_name = token;
-	if ((j = parser.copy_token(token, ptr)) == CParser::TT_EMPTY)
-		return cxxISolutionComp::OK;
-
-	// Check for saturation index
-	if (!(std::istringstream(token) >> this->phase_si))
-	{
-		parser.error_msg("Expected saturation index.", PHRQ_io::OT_CONTINUE);
-		return cxxISolutionComp::ERROR;
-	}
-	return cxxISolutionComp::OK;
-}
-#endif
-#ifdef SKIP
-void
-cxxISolutionComp::dump_xml(std::ostream & s_oss, unsigned int indent) const const
-{
-	unsigned int i;
-	std::string indent0("");
-	for (i = 0; i < indent; ++i)
-		indent0.append(Utilities::INDENT);
-
-	s_oss << indent0;
-	s_oss << "<soln_total";
-
-	s_oss << " conc_desc=\"" << this->description << "\"";
-
-	s_oss << " conc_moles=\"" << this->moles << "\"";
-
-	s_oss << "\">" << "\n";
-}
-#endif
 /* ---------------------------------------------------------------------- */
 CParser::STATUS_TYPE cxxISolutionComp::
 read(const char *line_in, cxxSolution *solution_ptr)
@@ -397,7 +152,7 @@ read(const char *line_in, cxxSolution *solution_ptr)
 		}
 		else
 		{
-			sscanf(token.c_str(), SCANFORMAT, &this->gfw);
+			(void)sscanf(token.c_str(), SCANFORMAT, &this->gfw);
 			if ((CParser::copy_token(token, b, e)) == CParser::TT_EMPTY)
 				return (CParser::PARSER_OK);
 		}
@@ -444,4 +199,4 @@ read(const char *line_in, cxxSolution *solution_ptr)
 	}
 	return (CParser::PARSER_OK);
 
-}
\ No newline at end of file
+}
diff --git a/KineticsComp.cxx b/KineticsComp.cxx
index 3c9cd177..b4d29f17 100644
--- a/KineticsComp.cxx
+++ b/KineticsComp.cxx
@@ -14,6 +14,14 @@
 #include "phqalloc.h"
 #include "Dictionary.h"
 
+#if defined(PHREEQCI_GUI)
+#ifdef _DEBUG
+#define new DEBUG_NEW
+#undef THIS_FILE
+static char THIS_FILE[] = __FILE__;
+#endif
+#endif
+
 //////////////////////////////////////////////////////////////////////
 // Construction/Destruction
 //////////////////////////////////////////////////////////////////////
@@ -36,51 +44,6 @@ cxxKineticsComp::~cxxKineticsComp()
 {
 }
 
-#ifdef SKIP
-void
-cxxKineticsComp::dump_xml(std::ostream & s_oss, unsigned int indent) const const
-{
-	unsigned int i;
-	s_oss.precision(DBL_DIG - 1);
-	std::string indent0(""), indent1(""), indent2("");
-	for (i = 0; i < indent; ++i)
-		indent0.append(Utilities::INDENT);
-	for (i = 0; i < indent + 1; ++i)
-		indent1.append(Utilities::INDENT);
-	for (i = 0; i < indent + 2; ++i)
-		indent2.append(Utilities::INDENT);
-
-	// Kinetics_Comp element and attributes
-
-	s_oss << indent0 << "formula=\"" << this->formula << "\"" << "\n";
-	s_oss << indent0 << "moles=\"" << this->moles << "\"" << "\n";
-	s_oss << indent0 << "la=\"" << this->la << "\"" << "\n";
-	s_oss << indent0 << "charge_balance=\"" << this->
-		charge_balance << "\"" << "\n";
-	if (this->phase_name != NULL)
-	{
-		s_oss << indent0 << "phase_name=\"" << this->
-			phase_name << "\"" << "\n";
-	}
-	if (this->rate_name != NULL)
-	{
-		s_oss << indent0 << "rate_name=\"" << this->
-			rate_name << "\"" << "\n";
-	}
-	s_oss << indent0 << "phase_proportion=\"" << this->
-		phase_proportion << "\"" << "\n";
-
-	// totals
-	s_oss << indent0;
-	s_oss << "<totals " << "\n";
-	this->totals.dump_xml(s_oss, indent + 1);
-
-	// formula_totals
-	s_oss << indent0;
-	s_oss << "<formula_totals " << "\n";
-	this->formula_totals.dump_xml(s_oss, indent + 1);
-}
-#endif
 void
 cxxKineticsComp::dump_raw(std::ostream & s_oss, unsigned int indent) const
 {
@@ -233,7 +196,7 @@ cxxKineticsComp::read_raw(CParser & parser, bool check)
 			while (parser.copy_token(token, next_char) == CParser::TT_DIGIT)
 			{
 				double dd;
-				sscanf(token.c_str(), "%lf", &dd);
+				(void)sscanf(token.c_str(), "%lf", &dd);
 				temp_d_params.push_back((LDBLE) dd);
 				d_params_defined = true;
 			}
diff --git a/Makefile.am b/Makefile.am
index b7651924..a568ea8c 100644
--- a/Makefile.am
+++ b/Makefile.am
@@ -24,6 +24,7 @@ phreeqc_SOURCES=\
 	common/Parser.h\
 	common/PHRQ_base.cxx\
 	common/PHRQ_base.h\
+	common/PHRQ_exports.h\
 	common/PHRQ_io.cpp\
 	common/PHRQ_io.h\
 	common/phrqtype.h\
diff --git a/Makefile.old b/Makefile.old
index 6d7279c2..c0b66adb 100644
--- a/Makefile.old
+++ b/Makefile.old
@@ -158,7 +158,7 @@ ifeq ($(CFG), CLASS_DEBUG_64)
 	CL1MP_OBJS=cl1mp.o
 	CL1MP_LIB=libgmp.a 
   endif
-  DEFINES      = -DUSE_PHRQ_ALLOC $(DEFINE_INVERSE_CL1MP) # -DPHREEQC2
+  DEFINES      = -DUSE_PHRQ_ALLOC $(DEFINE_INVERSE_CL1MP) -DTEST_COPY_OPERATOR
   VPATH        = ..:../PhreeqcKeywords:../common
   INCLUDES     = -I.. -I../PhreeqcKeywords -I../common
   CXX          = g++
@@ -971,8 +971,8 @@ tester:
 #	cd ../mytest; make clean; make -k -j 1 $(SPOOL) make.out $(SPOOL2); make diff $(SPOOL) diff.out $(SPOOL2)
 	cd ../mytest $(CONCAT) make clean $(CONCAT) make -k -j 1 $(SPOOL) make.out $(SPOOL2) $(CONCAT) make diff $(SPOOL) diff.out $(SPOOL2)
 	cd ../examples $(CONCAT) make -f Makefile.old clean $(CONCAT) make -f Makefile.old -k -j 1 $(SPOOL) make.out $(SPOOL2) $(CONCAT) make -f Makefile.old diff $(SPOOL) diff.out $(SPOOL2)
-	svn status -q ../mytest 
-	svn status -q ../examples
+#	svn status -q ../mytest 
+#	svn status -q ../examples
 
 #ld-option
 # Usage: ldflags += $(call ld-option, -Wl$(comma)--hash-style=sysv)
diff --git a/NA.h b/NA.h
index 7f1afa93..3222c6cb 100644
--- a/NA.h
+++ b/NA.h
@@ -1 +1 @@
-#define NA -98.7654321
\ No newline at end of file
+#define NA -98.7654321
diff --git a/NameDouble.cxx b/NameDouble.cxx
index 5780cfc8..3dcf9607 100644
--- a/NameDouble.cxx
+++ b/NameDouble.cxx
@@ -17,6 +17,13 @@
 #include "phqalloc.h"
 #include "ISolutionComp.h"
 
+#if defined(PHREEQCI_GUI)
+#ifdef _DEBUG
+#define new DEBUG_NEW
+#undef THIS_FILE
+static char THIS_FILE[] = __FILE__;
+#endif
+#endif
 
 //////////////////////////////////////////////////////////////////////
 // Construction/Destruction
@@ -29,39 +36,17 @@ cxxNameDouble::cxxNameDouble()
 {
 	this->type = ND_ELT_MOLES;
 }
-
-cxxNameDouble::cxxNameDouble(struct elt_list *elt_list_ptr)
-		//
-		// constructor for cxxNameDouble from list of elt_list
-		//
+cxxNameDouble::cxxNameDouble(const std::vector<class elt_list>& el)
+// constructor for cxxNameDouble from vector of elt_list
 {
-	int i;
-	if (elt_list_ptr != NULL)
+	size_t i;
+	const class elt_list* elt_list_ptr = &el[0];
+	for (i = 0; elt_list_ptr[i].elt != NULL; i++)
 	{
-		for (i = 0; elt_list_ptr[i].elt != NULL; i++)
-		{
-			(*this)[elt_list_ptr[i].elt->name] = elt_list_ptr[i].coef;
-		}
+		(*this)[elt_list_ptr[i].elt->name] = elt_list_ptr[i].coef;
 	}
 	this->type = ND_ELT_MOLES;
 }
-
-cxxNameDouble::cxxNameDouble(struct elt_list *elt_list_ptr, int count)
-		//
-		// constructor for cxxNameDouble from list of elt_list with known count
-		//
-{
-	int i;
-	if (elt_list_ptr != NULL)
-	{
-		for (i = 0; i < count; i++)
-		{
-			(*this)[elt_list_ptr[i].elt->name] = elt_list_ptr[i].coef;
-		}
-	}
-	this->type = ND_ELT_MOLES;
-}
-
 cxxNameDouble::cxxNameDouble(const cxxNameDouble & old, LDBLE factor)
 		//
 		// constructor for cxxNameDouble from list of elt_list
@@ -96,24 +81,7 @@ cxxNameDouble::cxxNameDouble(std::map < std::string, cxxISolutionComp > &comps)
 	}
 	this->type = ND_ELT_MOLES;
 }
-#ifdef SKIP
-cxxNameDouble::cxxNameDouble(struct master_activity *ma, int count,
-							 cxxNameDouble::ND_TYPE l_type)
-		//
-		// constructor for cxxNameDouble from list of elt_list
-		//
-{
-	int i;
-	for (i = 0; i < count; i++)
-	{
-		if (ma[i].description == NULL)
-			continue;
-		(*this)[ma[i].description] = ma[i].la;
-	}
-	this->type = l_type;
-}
-#endif
-cxxNameDouble::cxxNameDouble(struct name_coef *nc, int count)
+cxxNameDouble::cxxNameDouble(class name_coef *nc, int count)
 		//
 		// constructor for cxxNameDouble from list of elt_list
 		//
@@ -379,38 +347,7 @@ cxxNameDouble::Simplify_redox(void) const
 	}
 	return new_totals;
 }
-#ifdef SKIP
-cxxNameDouble 
-cxxNameDouble::Simplify_redox(void)
-{
-	// remove individual redox states from totals
-	cxxNameDouble &nd = *this;
-	std::set<std::string> list_of_elements;
-	cxxNameDouble::const_iterator it;
-	for (it = nd.begin(); it != nd.end(); ++it)
-	{
-		std::string current_ename(it->first);
-		std::basic_string < char >::size_type indexCh;
-		indexCh = current_ename.find("(");
-		if (indexCh != std::string::npos)
-		{
-			current_ename = current_ename.substr(0, indexCh);
-		}
-		if (current_ename == "H" || current_ename == "O" || current_ename == "Charge")
-			continue;
-		list_of_elements.insert(current_ename);
-	}
 
-	cxxNameDouble new_totals;
-	new_totals.type = cxxNameDouble::ND_ELT_MOLES;
-	std::set<std::string>::iterator nt_it = list_of_elements.begin();
-	for( ; nt_it != list_of_elements.end(); nt_it++)
-	{
-		new_totals[(*nt_it).c_str()] = nd.Get_total_element((*nt_it).c_str());
-	}
-	return new_totals;
-}
-#endif
 void 
 cxxNameDouble::Multiply_activities_redox(std::string str, LDBLE f)
 {
@@ -439,34 +376,6 @@ cxxNameDouble::Multiply_activities_redox(std::string str, LDBLE f)
 		if (str[0] < it->first[0]) break;
 	}
 }
-#ifdef SKIP
-void 
-cxxNameDouble::Multiply_activities_redox(std::string str, LDBLE f)
-{
-	// update original master_activities using just computed factors
-	cxxNameDouble::iterator it;
-	LDBLE lg_f = log10(f);
-	std::string redox_name = str;
-	redox_name.append("(");
-
-	for (it = this->begin(); it != this->end(); it++)
-	{
-		if (it->first == str)
-		{
-			// Found exact match
-			it->second += lg_f;
-		}
-		else 
-		{
-			// no exact match, current is element name, need to find all valences
-			if (strstr(it->first.c_str(), redox_name.c_str()) == it->first.c_str())
-			{
-				it->second += lg_f;
-			}
-		}
-	}
-}
-#endif
 LDBLE
 cxxNameDouble::Get_total_element(const char *string) const
 {
diff --git a/NameDouble.h b/NameDouble.h
index 7df7e53b..cbc9091f 100644
--- a/NameDouble.h
+++ b/NameDouble.h
@@ -1,11 +1,7 @@
 #if !defined(NAMEDOUBLE_H_INCLUDED)
 #define NAMEDOUBLE_H_INCLUDED
 
-#if defined(_WINDLL)
-#define IPQ_DLL_EXPORT __declspec(dllexport)
-#else
-#define IPQ_DLL_EXPORT
-#endif
+#include "PHRQ_exports.h"
 
 #include <cassert>				// assert
 #include <map>					// std::map
@@ -32,11 +28,10 @@ class IPQ_DLL_EXPORT cxxNameDouble:public
 	};
 
 	cxxNameDouble();
-	cxxNameDouble(struct elt_list *);
-	cxxNameDouble(struct elt_list *, int count);
+	cxxNameDouble(const std::vector<class elt_list>& el);
 	cxxNameDouble(std::map < std::string, cxxISolutionComp > &comps);
 
-	cxxNameDouble(struct name_coef *nc, int count);
+	cxxNameDouble(class name_coef *nc, int count);
 	cxxNameDouble(const cxxNameDouble & old, LDBLE factor);
 	 ~cxxNameDouble();
 
diff --git a/NumKeyword.cxx b/NumKeyword.cxx
index 0dae9df6..4dad6469 100644
--- a/NumKeyword.cxx
+++ b/NumKeyword.cxx
@@ -10,6 +10,14 @@
 #include "Parser.h"
 #include "Utils.h"
 
+#if defined(PHREEQCI_GUI)
+#ifdef _DEBUG
+#define new DEBUG_NEW
+#undef THIS_FILE
+static char THIS_FILE[] = __FILE__;
+#endif
+#endif
+
 //////////////////////////////////////////////////////////////////////
 // Construction/Destruction
 //////////////////////////////////////////////////////////////////////
@@ -135,6 +143,7 @@ cxxNumKeyword::read_number_description(const std::string & line_in)
 	std::string line = line_in;
 	std::string::iterator b = line.begin();
 	std::string::iterator e = line.end();
+	this->description.clear();
 	// skip keyword
 	CParser::copy_token(keyword, b, e);
 
@@ -168,11 +177,11 @@ cxxNumKeyword::read_number_description(const std::string & line_in)
 	else
 	{
 		this->n_user = this->n_user_end = 1;
+		this->description = token;
 	}
 
 	// skip whitespace
 	std::string::iterator ic;
-	this->description.clear();
 	for (ic = b; ic != e; ic++)
 	{
 		this->description += *ic;
diff --git a/PBasic.cpp b/PBasic.cpp
index 2cfcadc5..09016cd9 100644
--- a/PBasic.cpp
+++ b/PBasic.cpp
@@ -1,15 +1,10 @@
-#if defined(WIN32) && !defined(__GNUC__)
-#include <windows.h>
-#if defined(PHREEQCI_GUI)
-#include "../../resource.h"
-#endif
-#else
+#if !(defined(WIN32) && !defined(__GNUC__))
 #include <assert.h>
 #define _ASSERTE assert
 #endif
 #include <stdlib.h>
-#include "PBasic.h"
 #include "Phreeqc.h"
+#include "PBasic.h"
 #include "phqalloc.h"
 #include "NameDouble.h"
 #include "Utils.h"
@@ -29,6 +24,14 @@
 #define toklength       20
 typedef long chset[9];
 
+#if defined(PHREEQCI_GUI)
+#ifdef _DEBUG
+#define new DEBUG_NEW
+#undef THIS_FILE
+static char THIS_FILE[] = __FILE__;
+#endif
+#endif
+
 /* Output from p2c, the Pascal-to-C translator */
 /* From input file "basic.p" */
 
@@ -64,18 +67,19 @@ PBasic::PBasic(Phreeqc * ptr, PHRQ_io *phrq_io)
 	nIDErrPrompt = (PBasic::IDErr)0;
 #endif
 	nErrLineNumber = 0;
+	punch_tab = true;
+	skip_punch = false;
 	// Basic commands initialized at bottom of file
 }
 PBasic::~PBasic(void)
 {
-	
 }
 
 int PBasic::
-basic_compile(char *commands, void **lnbase, void **vbase, void **lpbase)
+basic_compile(const char *commands, void **lnbase, void **vbase, void **lpbase)
 {								/*main */
 	int l;
-	char *ptr;
+	const char *ptr;
 
 	P_escapecode = 0;
 	P_ioresult = 0;
@@ -162,7 +166,7 @@ int PBasic::
 basic_renumber(char *commands, void **lnbase, void **vbase, void **lpbase)
 {								/*main */
 	int l, i;
-	char *ptr;
+	const char *ptr;
 
 	P_escapecode = 0;
 	P_ioresult = 0;
@@ -243,7 +247,7 @@ int PBasic::
 basic_run(char *commands, void *lnbase, void *vbase, void *lpbase)
 {								/*main */
 	int l;
-	char *ptr;
+	const char *ptr;
 	P_escapecode = 0;
 	P_ioresult = 0;
 	inbuf = (char *) PhreeqcPtr->PHRQ_calloc(PhreeqcPtr->max_line, sizeof(char));
@@ -315,10 +319,10 @@ basic_run(char *commands, void *lnbase, void *vbase, void *lpbase)
 }
 
 int PBasic::
-basic_main(char *commands)
+basic_main(const char *commands)
 {								/*main */
 	int l;
-	char *ptr;
+	const char *ptr;
 
 	P_escapecode = 0;
 	P_ioresult = 0;
@@ -377,7 +381,7 @@ basic_main(char *commands)
 
 /* ---------------------------------------------------------------------- */
 int PBasic::
-sget_logical_line(char **ptr, int *l, char *return_line)
+sget_logical_line(const char **ptr, int *l, char *return_line)
 /* ---------------------------------------------------------------------- */
 {
 /*
@@ -721,7 +725,7 @@ parse(char * l_inbuf, tokenrec ** l_buf)
  * Note: Modification of string length may translate incorrectly [146] */
 
 /*
- *   Search hash list
+ *   Search list
  */
 					PhreeqcPtr->str_tolower(token);
 					std::map<const std::string, BASIC_TOKEN>::const_iterator item;
@@ -1035,14 +1039,6 @@ listtokens(FILE * f, tokenrec * l_buf)
 			output_msg("SQRT");
 			break;
 
-		case tokceil:
-			output_msg("CEIL");
-			break;
-
-		case tokfloor:
-			output_msg("FLOOR");
-			break;
-
 		case toksin:
 			output_msg("SIN");
 			break;
@@ -1087,10 +1083,6 @@ listtokens(FILE * f, tokenrec * l_buf)
 			output_msg("CHR$");
 			break;
 
-		case tokeol_:
-			output_msg("EOL$");
-			break;
-
 		case tokasc:
 			output_msg("ASC");
 			break;
@@ -1115,10 +1107,6 @@ listtokens(FILE * f, tokenrec * l_buf)
 			output_msg("LET");
 			break;
 
-		case tokprint:
-			output_msg("PRINT");
-			break;
-
 		case tokinput:
 			output_msg("INPUT");
 			break;
@@ -1187,10 +1175,6 @@ listtokens(FILE * f, tokenrec * l_buf)
 			output_msg("DIM");
 			break;
 
-		case tokerase:
-			output_msg("ERASE");
-			break;
-
 		case tokpoke:
 			output_msg("POKE");
 			break;
@@ -1215,10 +1199,6 @@ listtokens(FILE * f, tokenrec * l_buf)
 			output_msg("MERGE");
 			break;
 
-		case toksave:
-			output_msg("SAVE");
-			break;
-
 		case tokbye:
 			output_msg("BYE");
 			break;
@@ -1242,312 +1222,146 @@ listtokens(FILE * f, tokenrec * l_buf)
 		case tokto:
 			output_msg(" TO ");
 			break;
-
 		case tokstep:
 			output_msg(" STEP ");
 			break;
-
-		case toktc:
-			output_msg("TC");
-			break;
-
-		case tokm0:
-			output_msg("M0");
-			break;
-
-		case tokm:
-			output_msg("M");
-			break;
-
-		case tokparm:
-			output_msg("PARM");
-			break;
-
+/*
+* PHREEQC functions
+*/
 		case tokact:
 			output_msg("ACT");
 			break;
-
-		case tokchange_por:
-			output_msg("CHANGE_POR");
+		case tokadd_heading:
+			output_msg("ADD_HEADING");
 			break;
-
-		case tokget_por:
-			output_msg("GET_POR");
-			break;
-
-		case tokchange_surf:
-			output_msg("CHANGE_SURF");
-			break;
-
-		case tokporevolume:
-			output_msg("POREVOLUME");
-			break;
-
-		case tokmol:
-			output_msg("MOL");
-			break;
-
-		case tokla:
-			output_msg("LA");
-			break;
-
-		case toklm:
-			output_msg("LM");
-			break;
-
-		case toksr:
-			output_msg("SR");
-			break;
-
-		case toksi:
-			output_msg("SI");
-			break;
-
-		case toktot:
-			output_msg("TOT");
-			break;
-
-		case toktotmole:
-		case toktotmol:
-		case toktotmoles:
-			output_msg("TOTMOLE");
-			break;
-
-		case toktk:
-			output_msg("TK");
-			break;
-
-		case toktime:
-			output_msg("TIME");
-			break;
-
-		case toklog10:
-			output_msg("LOG10");
-			break;
-
-		case toksim_time:
-			output_msg("SIM_TIME");
-			break;
-
-		case tokequi:
-			output_msg("EQUI");
-			break;
-
-		case tokequi_delta:
-			output_msg("EQUI_DELTA");
-			break;
-
-		case tokgas:
-			output_msg("GAS");
-			break;
-
-		case tokpunch:
-			output_msg("PUNCH");
-			break;
-
-		case tokkin:
-			output_msg("KIN");
-			break;
-
-		case tokkin_delta:
-			output_msg("KIN_DELTA");
-			break;
-
-		case tokkin_time:
-			output_msg("KIN_TIME");
-			break;
-
-		case toks_s:
-			output_msg("S_S");
-			break;
-
-		case tokmu:
-			output_msg("MU");
-			break;
-
-		case tokosmotic:
-			output_msg("OSMOTIC");
-			break;
-
 		case tokalk:
 			output_msg("ALK");
 			break;
-
-		case toklk_species:
-			output_msg("LK_SPECIES");
+		case tokaphi:
+			output_msg("APHI"); // mole volume of a phase 
 			break;
-
-		case toklk_named:
-			output_msg("LK_NAMED");
-			break;
-
-		case toklk_phase:
-			output_msg("LK_PHASE");
-			break;
-
-		case toksum_species:
-			output_msg("SUM_SPECIES");
-			break;
-
-		case toksum_gas:
-			output_msg("SUM_GAS");
-			break;
-
-		case toksum_s_s:
-			output_msg("SUM_s_s");
-			break;
-
 		case tokcalc_value:
 			output_msg("CALC_VALUE");
 			break;
-
-		case tokdescription:
-			output_msg("DESCRIPTION");
+		case tokceil:
+			output_msg("CEIL");
 			break;
-
-		case toktitle:
-			output_msg("TITLE");
+		case tokcell_no:
+			output_msg("CELL_NO");
 			break;
-
-		case toksys:
-			output_msg("SYS");
+		case tokchange_por:
+			output_msg("CHANGE_POR");
 			break;
-
-		case tokinstr:
-			output_msg("INSTR");
+		case tokchange_surf:
+			output_msg("CHANGE_SURF");
 			break;
-
-		case tokltrim:
-			output_msg("LTRIM");
-			break;
-
-		case tokrtrim:
-			output_msg("RTRIM");
-			break;
-
-		case toktrim:
-			output_msg("TRIM");
-			break;
-
-		case tokpad:
-			output_msg("PAD");
-			break;
-
-		case tokrxn:
-			output_msg("RXN");
-			break;
-
-		case tokdist:
-			output_msg("DIST");
-			break;
-
-		case tokmisc1:
-			output_msg("MISC1");
-			break;
-
-		case tokmisc2:
-			output_msg("MISC2");
-			break;
-
-		case tokedl:
-			output_msg("EDL");
-			break;
-
-		case toksurf:
-			output_msg("SURF");
-			break;
-
-		case tokedl_species:
-			output_msg("EDL_SPECIES");
-			break;
-
-		case tokstep_no:
-			output_msg("STEP_NO");
-			break;
-
-		case toksim_no:
-			output_msg("SIM_NO");
-			break;
-
-		case toktotal_time:
-			output_msg("TOTAL_TIME");
-			break;
-
-		case tokput:
-			output_msg("PUT");
-			break;
-
-		case tokget:
-			output_msg("GET");
-			break;
-
 		case tokcharge_balance:
 			output_msg("CHARGE_BALANCE");
 			break;
-
-		case tokpercent_error:
-			output_msg("PERCENT_ERROR");
+		case tokcurrent_a:
+			output_msg("CURRENT_A");
 			break;
-
-#if defined PHREEQ98 || defined MULTICHART
+		case tokdebye_length:
+			output_msg("DEBYE_LENGTH"); // Debye-Hueckel length
+			break;
+		case tokdelta_h_phase:
+			output_msg("DELTA_H_PHASE");
+			break;
+		case tokdelta_h_species:
+			output_msg("DELTA_H_SPECIES");
+			break;
+		case tokdescription:
+			output_msg("DESCRIPTION");
+			break;
+		case tokdh_a:
+			output_msg("DH_A"); // Debye-Hueckel A
+			break;
+		case tokdh_a0:
+			output_msg("DH_A0");
+			break;
+		case tokdh_av:
+			output_msg("DH_Av"); // Debye-Hueckel Av
+			break;
+		case tokdh_b:
+			output_msg("DH_B"); // Debye-Hueckel B
+			break;
+		case tokdh_bdot:
+			output_msg("DH_BDOT");
+			break;
+		case tokdiff_c:
+			output_msg("DIFF_C");
+			break;
+		case tokdist:
+			output_msg("DIST");
+			break;
+		case tokedl:
+			output_msg("EDL");
+			break;
+		case tokedl_species:
+			output_msg("EDL_SPECIES");
+			break;
+		case tokeol_:
+			output_msg("EOL$");
+			break;
+		case tokeol_notab_:
+			output_msg("EOL_NOTAB$");
+			break;
+		case tokeps_r:
+			output_msg("EPS_R"); // dielectric constant
+			break;
+		case tokeq_frac:
+		case tokequiv_frac:
+			output_msg("EQ_FRAC");
+			break;
+		case tokequi:
+			output_msg("EQUI");
+			break;
+		case tokequi_delta:
+			output_msg("EQUI_DELTA");
+			break;
+		case tokerase:
+			output_msg("ERASE");
+			break;
+		case tokexists:
+			output_msg("EXISTS");
+			break;
+		case tokfloor:
+			output_msg("FLOOR");
+			break;
+		case tokgamma:
+			output_msg("GAMMA");
+			break;
+		case tokgas:
+			output_msg("GAS");
+			break;
+		case tokgas_p:
+			output_msg("GAS_P");
+			break;
+		case tokgas_vm:
+			output_msg("GAS_VM");
+			break;
+		case tokget:
+			output_msg("GET");
+			break;
+		case tokget_por:
+			output_msg("GET_POR");
+			break;
+		case tokgfw:
+			output_msg("GFW"); // gram formula weight of a formula
+			break;
+#if defined MULTICHART
 		case tokgraph_x:
 			output_msg("GRAPH_X");
 			break;
-
 		case tokgraph_y:
 			output_msg("GRAPH_Y");
 			break;
-
 		case tokgraph_sy:
 			output_msg("GRAPH_SY");
 			break;
 #endif
-
-#if defined MULTICHART
-		case tokplot_xy:
-			output_msg("PLOT_XY");
-			break;
-#endif
-
-		case tokcell_no:
-			output_msg("CELL_NO");
-			break;
-
-		case tokexists:
-			output_msg("EXISTS");
-			break;
-
-		case toksc:
-			output_msg("SC");
-			break;
-
-		case tokgamma:
-			output_msg("GAMMA");
-			break;
-
-		case toklg:
-			output_msg("LG");
-			break;
-
-/* VP: Density Start */
-		case tokrho:
-			output_msg("RHO");
-			break;
-		case tokrho_0:
-			output_msg("RHO_0");
-			break;
-/* VP: Density End */
-		case tokcell_volume:
-			output_msg("CELL_VOLUME");
-			break;
-		case tokcell_pore_volume:
-			output_msg("CELL_PORE_VOLUME");
-			break;
-		case tokcell_porosity:
-			output_msg("CELL_POROSITY");
-			break;
-		case tokcell_saturation:
-			output_msg("CELL_SATURATION");
+		case tokinstr:
+			output_msg("INSTR");
 			break;
 		case tokiso:
 			output_msg("ISO");
@@ -1555,20 +1369,103 @@ listtokens(FILE * f, tokenrec * l_buf)
 		case tokiso_unit:
 			output_msg("ISO_UNIT");
 			break;
+		case tokiterations:
+			output_msg("ITERATIONS");
+			break;
+		case tokkappa:
+			output_msg("KAPPA"); // compressibility of pure water, d(rho)/d(P) / rho
+			break;
+		case tokkin:
+			output_msg("KIN");
+			break;
+		case tokkin_delta:
+			output_msg("KIN_DELTA");
+			break;
+		case tokkin_time:
+			output_msg("KIN_TIME");
+			break;
 		case tokkinetics_formula:
 		case tokkinetics_formula_:
 			output_msg("KINETICS_FORMULA$");
 			break;
+		case tokla:
+			output_msg("LA");
+			break;
+		case toklg:
+			output_msg("LG");
+			break;
+		case toklist_s_s:
+			output_msg("LIST_S_S");
+			break;
+		case toklk_named:
+			output_msg("LK_NAMED");
+			break;
+		case toklk_phase:
+			output_msg("LK_PHASE");
+			break;
+		case toklk_species:
+			output_msg("LK_SPECIES");
+			break;
+		case toklm:
+			output_msg("LM");
+			break;
+		case tokltrim:
+			output_msg("LTRIM");
+			break;
+		case tokm:
+			output_msg("M");
+			break;
+		case tokm0:
+			output_msg("M0");
+			break;
+		case tokmcd_jtot:
+			output_msg("MCD_JTOT");
+			break;
+		case tokmcd_jconc:
+			output_msg("MCD_JCONC");
+			break;
+		case tokmisc1:
+			output_msg("MISC1");
+			break;
+		case tokmisc2:
+			output_msg("MISC2");
+			break;
+		case tokmol:
+			output_msg("MOL");
+			break;
+		case tokmu:
+			output_msg("MU");
+			break;
+		case tokno_newline_:
+			output_msg("NO_NEWLINE$");
+			break;
+		case tokosmotic:
+			output_msg("OSMOTIC");
+			break;
+		case tokpad_:
+		case tokpad:
+			output_msg("PAD");
+			break;
+		case tokparm:
+			output_msg("PARM");
+			break;
+		case tokpercent_error:
+			output_msg("PERCENT_ERROR");
+			break;
 		case tokphase_formula:
 		case tokphase_formula_:
 			output_msg("PHASE_FORMULA$");
 			break;
-		case tokspecies_formula:
-		case tokspecies_formula_:
-			output_msg("SPECIES_FORMULA$");
-			break;			
-		case toklist_s_s:
-			output_msg("LIST_S_S");
+		case tokphase_vm:
+			output_msg("PHASE_VM"); // mole volume of a phase 
+			break;
+#if defined MULTICHART
+		case tokplot_xy:
+			output_msg("PLOT_XY");
+			break;
+#endif
+		case tokpot_v:
+			output_msg("POT_V");
 			break;
 		case tokpr_p:
 			output_msg("PR_P");
@@ -1576,69 +1473,114 @@ listtokens(FILE * f, tokenrec * l_buf)
 		case tokpr_phi:
 			output_msg("PR_PHI");
 			break;
- 		case tokgas_p:
- 			output_msg("GAS_P");
- 			break;
- 		case tokgas_vm:
- 			output_msg("GAS_VM");
- 			break;
-  		case tokpressure:
-  			output_msg("PRESSURE");
-  			break;
-		case tokeps_r:
-			output_msg("EPS_R"); // dielectric constant
+		case tokpressure:
+			output_msg("PRESSURE");
 			break;
- 		case tokvm:
- 			output_msg("VM"); // mole volume of aqueous solute
- 			break;
- 		case tokphase_vm:
- 			output_msg("PHASE_VM"); // mole volume of a phase 
- 			break;
- 		case tokaphi:
- 			output_msg("APHI"); // mole volume of a phase 
- 			break;
- 		case tokdh_a:
- 			output_msg("DH_A"); // Debye-Hueckel A
- 			break;
- 		case tokdh_b:
- 			output_msg("DH_B"); // Debye-Hueckel B
- 			break;
- 		case tokdh_av:
- 			output_msg("DH_Av"); // Debye-Hueckel Av
- 			break;
- 		case tokqbrn:
- 			output_msg("QBrn"); // Q_Born, d(eps_r)/d(P)/(eps_r^2)
- 			break;
- 		case tokkappa:
- 			output_msg("KAPPA"); // compressibility of pure water, d(rho)/d(P) / rho
- 			break;
- 		case tokgfw:
- 			output_msg("GFW"); // gram formula weight of a formula
- 			break;
- 		case toksoln_vol:
- 			output_msg("SOLN_VOL"); // volume of solution
- 			break;		
-		case tokstr_f_:
-			output_msg("STR_F$");
+		case tokprint:
+			output_msg("PRINT");
 			break;
-		case tokstr_e_:
-			output_msg("STR_E$");
+		case tokpunch:
+			output_msg("PUNCH");
 			break;
-		case tokeq_frac:
-		case tokequiv_frac:
-			output_msg("EQ_FRAC");
+		case tokput:
+			output_msg("PUT");
 			break;
-		case tokcallback:
-			output_msg("CALLBACK");
+		case tokqbrn:
+			output_msg("QBrn"); // Q_Born, d(eps_r)/d(P)/(eps_r^2)
 			break;
-		case tokdiff_c:
-			output_msg("DIFF_C");
+		case tokrho:
+			output_msg("RHO");
+			break;
+		case tokrho_0:
+			output_msg("RHO_0");
+			break;
+		case tokrtrim:
+			output_msg("RTRIM");
+			break;
+		case tokrxn:
+			output_msg("RXN");
+			break;
+		case toks_s:
+			output_msg("S_S");
+			break;
+		case toksave:
+			output_msg("SAVE");
+			break;
+		case toksc:
+			output_msg("SC");
 			break;
 		case toksetdiff_c:
 			output_msg("SETDIFF_C");
 			break;
-		case toksa_declercq:
-			output_msg("SA_DECLERCQ");
+		case toksi:
+			output_msg("SI");
+		case toksim_no:
+			output_msg("SIM_NO");
+			break;
+		case toksim_time:
+			output_msg("SIM_TIME");
+			break;
+		case toksoln_vol:
+			output_msg("SOLN_VOL"); // volume of solution
+			break;
+		case tokspecies_formula:
+		case tokspecies_formula_:
+			output_msg("SPECIES_FORMULA$");
+			break;
+		case toksr:
+			output_msg("SR");
+			break;
+		case tokstep_no:
+			output_msg("STEP_NO");
+			break;
+		case tokstr_e_:
+			output_msg("STR_E$");
+			break;
+		case tokstr_f_:
+			output_msg("STR_F$");
+			break;
+		case toksum_gas:
+			output_msg("SUM_GAS");
+			break;
+		case toksum_s_s:
+			output_msg("SUM_s_s");
+			break;
+		case toksum_species:
+			output_msg("SUM_SPECIES");
+		case toksurf:
+			output_msg("SURF");
+			break;
+		case toksys:
+			output_msg("SYS");
+			break;
+		case tokt_sc:
+			output_msg("T_SC");
+			break;
+		case toktc:
+			output_msg("TC");
+			break;
+		case toktime:
+			output_msg("TIME");
+			break;
+		case toktitle:
+			output_msg("TITLE");
+			break;
+		case toktk:
+			output_msg("TK");
+			break;
+		case toktot:
+			output_msg("TOT");
+			break;
+		case toktotal_time:
+			output_msg("TOTAL_TIME");
+			break;
+		case toktotmole:
+		case toktotmol:
+		case toktotmoles:
+			output_msg("TOTMOLE");
+			break;
+		case toktrim:
+			output_msg("TRIM");
 			break;
 		case tokviscos:
 			output_msg("VISCOS");
@@ -1646,15 +1588,46 @@ listtokens(FILE * f, tokenrec * l_buf)
 		case tokviscos_0:
 			output_msg("VISCOS_0");
 			break;
-		case tokcurrent_a:
-			output_msg("CURRENT_A");
+		case tokvm:
+			output_msg("VM"); // mole volume of aqueous solute
 			break;
-		case tokpot_v:
-			output_msg("POT_V");
+/*
+* End PHREEQC functions
+*/	
+		case toksa_declercq: // Undocumented function
+			output_msg("SA_DECLERCQ");
 			break;
-		case tokt_sc:
-			output_msg("T_SC");
+		case tokcallback: // PHAST function
+			output_msg("CALLBACK");
 			break;
+		case tokcell_pore_volume: // PHAST function
+		case tokporevolume:
+			output_msg("POREVOLUME");
+			break;
+		case tokcell_porosity: // PHAST function
+			output_msg("CELL_POROSITY");
+			break;
+		case tokcell_saturation: // PHAST function
+			output_msg("CELL_SATURATION");
+			break;
+		case tokcell_volume: // PHAST function
+			output_msg("CELL_VOLUME");
+			break;
+		case toktransport_cell_no: // PHAST function
+			output_msg("TRANSPORT_CELL_NO");
+			break;
+		case tokvelocity_x: // PHAST function
+			output_msg("VELOCITY_X");
+			break;
+		case tokvelocity_y: // PHAST function
+			output_msg("VELOCITY_Y");
+			break;
+		case tokvelocity_z: // PHAST function
+			output_msg("VELOCITY_Z");
+			break;
+		case toklog10:
+			output_msg("LOG10");
+			break;;
 		}
 		l_buf = l_buf->next;
 	}
@@ -1774,7 +1747,11 @@ void PBasic::
 		_ASSERTE(nIDErrPrompt == 0);
 		nIDErrPrompt = IDS_ERR_SYNTAX;
 	}
-	errormsg(strcat(str, l_s));
+	strcat(str, l_s);
+	strcat(str, " in line: ");
+	if (strcmp(inbuf, "run"))
+		strcat(str, inbuf);
+	errormsg(str);
 }
 
 void PBasic::
@@ -1787,7 +1764,11 @@ void PBasic::
 		_ASSERTE(nIDErrPrompt == 0);
 		nIDErrPrompt = IDS_ERR_MISMATCH;
 	}
-	errormsg(strcat(str, l_s));
+	strcat(str, l_s);
+	strcat(str, " in line: ");
+	if (strcmp(inbuf, "run"))
+		strcat(str, inbuf);
+	errormsg(str);
 }
 
 void PBasic::
@@ -2048,8 +2029,6 @@ factor(struct LOC_exec * LINK)
 		long i;
 		char *c;
 	} trick;
-	struct save_values s_v, *s_v_ptr;
-	int k;
 	LDBLE TEMP;
 	std::string STR1, STR2;
 	const char *elt_name, *surface_name, *mytemplate, *name;
@@ -2066,9 +2045,6 @@ factor(struct LOC_exec * LINK)
 	facttok = LINK->t;
 	LINK->t = LINK->t->next;
 	n.stringval = false;
-	s_v.count_subscripts = 0;
-	/*s_v.subscripts = (int *) PhreeqcPtr->PHRQ_malloc (sizeof (int)); */
-	s_v.subscripts = NULL;
 	switch (facttok->kind)
 	{
 
@@ -2078,10 +2054,10 @@ factor(struct LOC_exec * LINK)
 
 	case tokstr:
 		n.stringval = true;
-		m = (int) strlen(facttok->UU.sp) + 1;
+		m = (int)strlen(facttok->UU.sp) + 1;
 		if (m < 256)
 			m = 256;
-		n.UU.sval = (char *) PhreeqcPtr->PHRQ_calloc(m, sizeof(char));
+		n.UU.sval = (char*)PhreeqcPtr->PHRQ_calloc(m, sizeof(char));
 		if (n.UU.sval == NULL)
 			PhreeqcPtr->malloc_error();
 		strcpy(n.UU.sval, facttok->UU.sp);
@@ -2095,7 +2071,7 @@ factor(struct LOC_exec * LINK)
 		{
 			if (*v->UU.U1.sval != NULL)
 			{
-				m = (int) strlen(*v->UU.U1.sval) + 1;
+				m = (int)strlen(*v->UU.U1.sval) + 1;
 				if (m < 256)
 					m = 256;
 			}
@@ -2103,7 +2079,7 @@ factor(struct LOC_exec * LINK)
 			{
 				m = 256;
 			}
-			n.UU.sval = (char *) PhreeqcPtr->PHRQ_calloc(m, sizeof(char));
+			n.UU.sval = (char*)PhreeqcPtr->PHRQ_calloc(m, sizeof(char));
 			if (n.UU.sval == NULL)
 				PhreeqcPtr->malloc_error();
 			if (*v->UU.U1.sval != NULL)
@@ -2126,43 +2102,1316 @@ factor(struct LOC_exec * LINK)
 		break;
 
 	case tokplus:
+	{
 		n.UU.val = realfactor(LINK);
-		break;
+	}
+	break;
 
 	case toknot:
+	{
 		n.UU.val = ~intfactor(LINK);
-		break;
+	}
+	break;
 
 	case toksqr:
+	{
 		TEMP = realfactor(LINK);
 		n.UU.val = TEMP * TEMP;
-		break;
+	}
+	break;
 
 	case toksqrt:
+	{
 		n.UU.val = sqrt(realfactor(LINK));
-		break;
+	}
+	break;
+	/*
+	* PHREEQC functions=============================================
+	*/
+	case tokact:
+	{
+		const char* str = stringfactor(STR1, LINK);
+		n.UU.val = (parse_all) ? 1 : PhreeqcPtr->activity(str);
+	}
+	break;
+
+	case tokadd_heading:
+	{
+		require(toklp, LINK);
+		name = strexpr(LINK);
+		require(tokrp, LINK);
+		if (PhreeqcPtr->current_user_punch != NULL)
+		{
+			PhreeqcPtr->current_user_punch->Get_headings().push_back(name);
+			n.UU.val = (parse_all) ? 1 : (double)PhreeqcPtr->current_user_punch->Get_headings().size();
+		}
+		else {
+			n.UU.val = 0;
+		}
+		name = (char*)PhreeqcPtr->free_check_null((void*) name);
+	}
+	break;
+
+	case tokalk:
+	{
+		n.UU.val = (parse_all) ? 1 : PhreeqcPtr->total_alkalinity / PhreeqcPtr->mass_water_aq_x;
+	}
+	break;
+
+	case tokaphi:
+	{
+		n.UU.val = PhreeqcPtr->A0;
+	}
+	break;
+
+	case tokcalc_value:
+	{
+		require(toklp, LINK);
+		name = stringfactor(STR1, LINK);
+		require(tokrp, LINK);
+		n.UU.val = (parse_all) ? 1 : PhreeqcPtr->get_calculate_value(name);
+	}
+	break;
 
 	case tokceil:
+	{
 		n.UU.val = ceil(realfactor(LINK));
-		break;
+	}
+	break;
+
+	case tokcell_no:
+	{
+		if (parse_all)
+		{
+			n.UU.val = 1;
+			break;
+		}
+		n.UU.val = PhreeqcPtr->solution_number();
+	}
+	break;
+
+	case tokcharge_balance:
+	{
+		n.UU.val = (parse_all) ? 1 : PhreeqcPtr->cb_x;
+	}
+	break;
+
+	case tokcurrent_a:
+	{
+		//n.UU.val = (parse_all) ? 1 : PhreeqcPtr->current_x;
+		n.UU.val = (parse_all) ? 1 : PhreeqcPtr->current_A;
+	}
+	break;
+
+	case tokdebye_length:
+	{
+		double debye_length = (PhreeqcPtr->eps_r * EPSILON_ZERO * R_KJ_DEG_MOL * 1000.0 * PhreeqcPtr->tk_x)
+			/ (2. * F_C_MOL * F_C_MOL * PhreeqcPtr->mu_x * 1000.);
+		n.UU.val = sqrt(debye_length);
+	}
+	break;
+
+	case tokdelta_h_phase:
+	{
+		const char* str = stringfactor(STR1, LINK);
+		n.UU.val = (parse_all) ? 1 : PhreeqcPtr->calc_deltah_p(str);
+	}
+	break;
+
+	case tokdelta_h_species:
+	{
+		const char* str = stringfactor(STR1, LINK);
+		n.UU.val = (parse_all) ? 1 : PhreeqcPtr->calc_deltah_s(str);
+	}
+	break;
+
+	case tokdescription:
+	{
+		n.stringval = true;
+		if (PhreeqcPtr->state == REACTION)
+		{
+			if (PhreeqcPtr->use.Get_mix_in())
+			{
+				sprintf(string, "Mix %d", PhreeqcPtr->use.Get_n_mix_user());
+				n.UU.sval = PhreeqcPtr->string_duplicate(string);
+			}
+			else
+			{
+				soln_ptr = Utilities::Rxn_find(PhreeqcPtr->Rxn_solution_map,
+					PhreeqcPtr->use.Get_n_solution_user());
+				if (soln_ptr != NULL)
+				{
+					n.UU.sval = PhreeqcPtr->string_duplicate(soln_ptr->Get_description().c_str());
+				}
+				else
+				{
+					n.UU.sval = PhreeqcPtr->string_duplicate("Unknown");
+				}
+			}
+		}
+		else if (PhreeqcPtr->state == ADVECTION || PhreeqcPtr->state == TRANSPORT || PhreeqcPtr->state == PHAST)
+		{
+			sprintf(string, "Cell %d", PhreeqcPtr->cell_no);
+			n.UU.sval = PhreeqcPtr->string_duplicate(string);
+		}
+		else
+		{
+			if (PhreeqcPtr->use.Get_solution_ptr() != NULL)
+			{
+				n.UU.sval = PhreeqcPtr->string_duplicate(PhreeqcPtr->use.Get_solution_ptr()->Get_description().c_str());
+			}
+			else
+			{
+				n.UU.sval = PhreeqcPtr->string_duplicate("Unknown");
+			}
+		}
+		while (PhreeqcPtr->replace("\t", " ", n.UU.sval));
+	}
+	break;
+
+	case tokdh_a:
+	{
+		if (PhreeqcPtr->llnl_temp.size() > 0)
+		{
+			n.UU.val = PhreeqcPtr->a_llnl;
+		}
+		else
+		{
+			n.UU.val = PhreeqcPtr->DH_A;
+		}
+	}
+	break;
+
+	case tokdh_a0:
+	{
+		const char* str = stringfactor(STR1, LINK);
+		n.UU.val = (parse_all) ? 1 : PhreeqcPtr->dh_a0(str);
+	}
+	break;
+
+	case tokdh_av:
+	{
+		n.UU.val = PhreeqcPtr->DH_Av;
+	}
+	break;
+
+	case tokdh_b:
+	{
+		if (PhreeqcPtr->llnl_temp.size() > 0)
+		{
+			n.UU.val = PhreeqcPtr->b_llnl;
+		}
+		else
+		{
+			n.UU.val = PhreeqcPtr->DH_B;
+		}
+	}
+	break;
+	
+	case tokdh_bdot:
+	{
+		const char* str = stringfactor(STR1, LINK);
+		n.UU.val = (parse_all) ? 1 : PhreeqcPtr->dh_bdot(str);
+	}
+	break;
+
+	case tokdiff_c:
+	{
+		const char* str = stringfactor(STR1, LINK);
+		n.UU.val = (parse_all) ? 1 : PhreeqcPtr->diff_c(str);
+	}
+	break;
+
+	case tokdist:
+	{
+		if (PhreeqcPtr->state == PHAST)
+		{
+			n.UU.val = 0;
+		}
+		else if (PhreeqcPtr->state == TRANSPORT)
+		{
+			n.UU.val = (parse_all) ? 1 : PhreeqcPtr->cell_data[PhreeqcPtr->cell].mid_cell_x;
+		}
+		else if (PhreeqcPtr->state == ADVECTION)
+		{
+			n.UU.val = (parse_all) ? 1 : (LDBLE)PhreeqcPtr->use.Get_n_solution_user();
+		}
+		else
+		{
+			n.UU.val = 0;
+		}
+	}
+	break;
+
+	case tokedl:
+	{
+		require(toklp, LINK);
+		elt_name = stringfactor(STR1, LINK);
+		if (LINK->t != NULL && LINK->t->kind == tokcomma)
+		{
+			LINK->t = LINK->t->next;
+			surface_name = stringfactor(STR2, LINK);
+		}
+		else
+		{
+			surface_name = NULL;
+		}
+		require(tokrp, LINK);
+		n.UU.val = (parse_all) ? 1 : PhreeqcPtr->diff_layer_total(elt_name, surface_name);
+	}
+	break;
+
+	case tokedl_species:
+	{
+		double area = 0.0, thickness = 0.0;
+		require(toklp, LINK);
+		const char* surf_name = stringfactor(STR1, LINK);
+		require(tokcomma, LINK);
+		// variable for number of species
+		count_varrec = LINK->t->UU.vp;
+		if (LINK->t->kind != tokvar || !count_varrec || count_varrec->stringvar != 0)
+		{
+			snerr(": Missing or wrong type count variable.");
+#if !defined(R_SO)
+			exit(4);
+#endif
+		}
+		// variable for species names
+		LINK->t = LINK->t->next;
+		require(tokcomma, LINK);
+		names_varrec = LINK->t->UU.vp;
+		if (LINK->t->kind != tokvar || !names_varrec || names_varrec->stringvar != 1)
+		{
+			snerr(": Missing or wrong type name variable.");
+#if !defined(R_SO)
+			exit(4);
+#endif
+		}
+		// variable for species concentrations
+		LINK->t = LINK->t->next;
+		require(tokcomma, LINK);
+		moles_varrec = LINK->t->UU.vp;
+		if (LINK->t->kind != tokvar || moles_varrec->stringvar != 0)
+			snerr(": Missing or wrong type moles variable.");
+		// variable for area
+		LINK->t = LINK->t->next;
+		require(tokcomma, LINK);
+		varrec* area_varrec = LINK->t->UU.vp;
+		if (LINK->t->kind != tokvar || area_varrec->stringvar != 0)
+			snerr(": Missing or wrong type area varaiable.");
+		// varaiable for thickness
+		LINK->t = LINK->t->next;
+		require(tokcomma, LINK);
+		varrec* thickness_varrec = LINK->t->UU.vp;
+		if (LINK->t->kind != tokvar || thickness_varrec->stringvar != 0)
+			snerr(": Missing or wrong type thickness variable.");
+		LINK->t = LINK->t->next;
+		require(tokrp, LINK);
+
+		free_dim_stringvar(names_varrec);
+		PhreeqcPtr->free_check_null(moles_varrec->UU.U0.arr);
+		moles_varrec->UU.U0.arr = NULL;
+
+		// Call subroutine
+		if (parse_all)
+		{
+			PhreeqcPtr->sys_tot = 0;
+			//PhreeqcPtr->count_sys = 1000;
+			//int count_sys = PhreeqcPtr->count_sys;
+			size_t count_sys = 1000;
+			names_arg = (char**)PhreeqcPtr->PHRQ_calloc((count_sys + 1), sizeof(char*));
+			if (names_arg == NULL)
+			{
+				PhreeqcPtr->malloc_error();
+#if !defined(R_SO)
+				exit(4);
+#endif
+			}
+			moles_arg = (LDBLE*)PhreeqcPtr->PHRQ_calloc((count_sys + 1), sizeof(LDBLE));
+			if (moles_arg == NULL)
+			{
+				PhreeqcPtr->malloc_error();
+#if !defined(R_SO)
+				exit(4);
+#endif
+			}
+			names_arg[0] = NULL;
+			moles_arg[0] = 0;
+			count_species = (LDBLE)count_sys;
+			n.UU.val = 0;
+		}
+		else
+		{
+			//n.UU.val = PhreeqcPtr->system_total(elt_name, &count_species, &(names_arg),
+			//	&(types_arg), &(moles_arg));
+			n.UU.val = PhreeqcPtr->edl_species(surf_name, &count_species, &(names_arg), &(moles_arg), &area, &thickness);
+		}
+		/*
+		*  fill in varrec structures
+		*/
+		*count_varrec->UU.U0.val = count_species;
+		names_varrec->UU.U1.sarr = names_arg;
+		moles_varrec->UU.U0.arr = moles_arg;
+		*area_varrec->UU.U0.val = area;
+		*thickness_varrec->UU.U0.val = thickness;
+
+		for (i = 0; i < maxdims; i++)
+		{
+			names_varrec->dims[i] = 0;
+			moles_varrec->dims[i] = 0;
+		}
+		names_varrec->dims[0] = (long)(*count_varrec->UU.U0.val) + 1;
+		moles_varrec->dims[0] = (long)(*count_varrec->UU.U0.val) + 1;
+		names_varrec->numdims = 1;
+		moles_varrec->numdims = 1;
+	}
+	break;
+
+	case tokeol_:
+	{
+		n.stringval = true;
+		n.UU.sval = (char*)PhreeqcPtr->PHRQ_calloc(256, sizeof(char));
+		if (n.UU.sval == NULL)
+			PhreeqcPtr->malloc_error();
+		strcpy(n.UU.sval, "\n");
+	}
+	break;
+
+	case tokeol_notab_:
+	{
+		n.stringval = true;
+		n.UU.sval = (char*)PhreeqcPtr->PHRQ_calloc(256, sizeof(char));
+		if (n.UU.sval == NULL)
+			PhreeqcPtr->malloc_error();
+		strcpy(n.UU.sval, "\n");
+		punch_tab = false;
+	}
+	break;
+
+	case tokeps_r:
+	{
+		n.UU.val = PhreeqcPtr->eps_r;
+	}
+	break;
+
+	case tokeq_frac:
+	case tokequiv_frac:
+	{
+		// left parenthesis
+		require(toklp, LINK);
+
+		// species name
+		std::string species_name(stringfactor(STR1, LINK));
+
+		require(tokcomma, LINK);
+
+		// equivalents
+		count_varrec = LINK->t->UU.vp;
+		if (LINK->t->kind != tokvar || count_varrec->stringvar != 0)
+			snerr(": Cannot find equivalents variable");
+
+		LINK->t = LINK->t->next;
+		require(tokcomma, LINK);
+
+		// exchange or surface element 
+		varrec* elt_varrec = NULL;
+		elt_varrec = LINK->t->UU.vp;
+		if (LINK->t->kind != tokvar || elt_varrec->stringvar != 1)
+			snerr(": Cannot find element string variable");
+		free_dim_stringvar(elt_varrec);
+		*elt_varrec->UU.U1.sval = (char*)PhreeqcPtr->free_check_null(*elt_varrec->UU.U1.sval);
+
+		// right parenthesis
+		LINK->t = LINK->t->next;
+		require(tokrp, LINK);
+
+		// set function value
+		LDBLE eq;
+		std::string elt_name;
+
+		// return equivalent fraction
+		n.UU.val = (parse_all) ? 1 : PhreeqcPtr->equivalent_fraction(species_name.c_str(), &eq, elt_name);
+
+		// set equivalents
+		*count_varrec->UU.U0.val = (parse_all) ? 1 : eq;
+
+		// set element name
+		size_t l = elt_name.size();
+		l = l < 256 ? 256 : l + 1;
+		char* token = (char*)PhreeqcPtr->PHRQ_malloc(l * sizeof(char));
+		strcpy(token, elt_name.c_str());
+		*elt_varrec->UU.U1.sval = token;
+	}
+	break;
+
+	case tokequi:
+	{
+		const char* str = stringfactor(STR1, LINK);
+		n.UU.val = (parse_all) ? 1 : PhreeqcPtr->equi_phase(str);
+	}
+	break;
+
+	case tokequi_delta:
+	{
+		const char* str = stringfactor(STR1, LINK);
+		n.UU.val = (parse_all) ? 1 : PhreeqcPtr->equi_phase_delta(str);
+	}
+	break;
+
+	case tokexists:
+	{
+		std::ostringstream oss;
+		require(toklp, LINK);
+
+		/* get first subscript */
+		if (LINK->t != NULL && LINK->t->kind != tokrp)
+		{
+			i = intexpr(LINK);
+			oss << i << ",";
+		}
+
+		/* get other subscripts */
+		for (;;)
+		{
+			if (LINK->t != NULL && LINK->t->kind == tokcomma)
+			{
+				LINK->t = LINK->t->next;
+				j = intexpr(LINK);
+				oss << j << ",";
+			}
+			else
+			{
+				/* get right parentheses */
+				require(tokrp, LINK);
+				break;
+			}
+		}
+		if (parse_all)
+		{
+			n.UU.val = 1;
+		}
+		else
+		{
+			std::map<std::string, double>::iterator it = PhreeqcPtr->save_values.find(oss.str());
+			n.UU.val = (it == PhreeqcPtr->save_values.end()) ? 0 : 1;
+		}
+	}
+	break;
 
 	case tokfloor:
+	{
 		n.UU.val = floor(realfactor(LINK));
-		break;
+	}
+	break;
 
-	case toktc:
-		n.UU.val = PhreeqcPtr->tc_x;
-		break;
+	case tokmcd_jtot:
+	{
+		double f = 0.0;
+		const char* str = stringfactor(STR1, LINK);
+		if (PhreeqcPtr->state == TRANSPORT && PhreeqcPtr->multi_Dflag)
+		{
+			f = PhreeqcPtr->flux_mcd(str, 1);
+		}
+		n.UU.val = (parse_all) ? 1 : f;
+	}
+	break;
+	case tokmcd_jconc:
+	{	
+		double f = 0.0;
+		const char* str = stringfactor(STR1, LINK);
+		if (PhreeqcPtr->state == TRANSPORT && PhreeqcPtr->multi_Dflag)
+		{
+			f = PhreeqcPtr->flux_mcd(str, 2);
+		}
+		n.UU.val = (parse_all) ? 1 : f;
+	}
+	break;
 
-	case toktk:
-		n.UU.val = PhreeqcPtr->tc_x + 273.15;
-		break;
+	case tokgamma:
+	{
+		const char* str = stringfactor(STR1, LINK);
+		n.UU.val = (parse_all) ? 1 : PhreeqcPtr->activity_coefficient(str);
+	}
+	break;
 
-	case toktime:
-		n.UU.val = PhreeqcPtr->rate_time;
+	case tokgas:
+	{
+		const char* str = stringfactor(STR1, LINK);
+		n.UU.val = (parse_all) ? 1 : PhreeqcPtr->find_gas_comp(str);
+	}
+	break;
+
+	case tokgas_p:
+	{
+		n.UU.val = (parse_all) ? 1 : PhreeqcPtr->find_gas_p();
+	}
+	break;
+
+	case tokgas_vm:
+	{
+		n.UU.val = (parse_all) ? 1 : PhreeqcPtr->find_gas_vm();
+	}
+	break;
+
+	case tokget:
+	{
+		std::ostringstream oss;
+		require(toklp, LINK);
+
+		/* get first subscript */
+		if (LINK->t != NULL && LINK->t->kind != tokrp)
+		{
+			i = intexpr(LINK);
+			oss << i << ",";
+		}
+
+		/* get other subscripts */
+		for (;;)
+		{
+			if (LINK->t != NULL && LINK->t->kind == tokcomma)
+			{
+				LINK->t = LINK->t->next;
+				j = intexpr(LINK);
+				oss << j << ",";
+			}
+			else
+			{
+				/* get right parentheses */
+				require(tokrp, LINK);
+				break;
+			}
+		}
+		if (parse_all)
+		{
+			n.UU.val = 1;
+		}
+		else
+		{
+			std::map<std::string, double>::iterator it = PhreeqcPtr->save_values.find(oss.str());
+			n.UU.val = (it == PhreeqcPtr->save_values.end()) ? 0 : it->second;
+		}
 		break;
+	}
+
+	case tokget_por:
+	{
+		i = intfactor(LINK);
+		if (parse_all)
+		{
+			n.UU.val = 1;
+		}
+		else
+		{
+			if (PhreeqcPtr->phast != TRUE)
+			{
+				if (i <= 0 || i > PhreeqcPtr->count_cells * (1 + PhreeqcPtr->stag_data.count_stag) + 1
+					|| i == PhreeqcPtr->count_cells + 1)
+				{
+					/*		warning_msg("Note... no porosity for boundary solutions."); */
+					n.UU.val = 0;
+					break;
+				}
+				else
+					n.UU.val = PhreeqcPtr->cell_data[i].por;
+				break;
+			}
+			else
+			{
+				n.UU.val = PhreeqcPtr->cell_porosity;
+				break;
+			}
+		}
+	}
+	break;
+
+	case tokgfw:
+	{
+		const char* str = stringfactor(STR1, LINK);
+		LDBLE gfw;
+		PhreeqcPtr->compute_gfw(str, &gfw);
+		n.UU.val = (parse_all) ? 1 : gfw;
+	}
+	break;
+
+	case tokinstr:
+	{
+		require(toklp, LINK);
+		string1 = stringfactor(STR1, LINK);
+		require(tokcomma, LINK);
+		string2 = stringfactor(STR2, LINK);
+		require(tokrp, LINK);
+		{
+			const char* cptr = strstr(string1, string2);
+			if (cptr == NULL)
+			{
+				n.UU.val = 0;
+			}
+			else
+			{
+				n.UU.val = ((LDBLE)(cptr - string1)) + 1;
+			}
+		}
+	}
+	break;
+
+	case tokiso:
+	{
+		const char* str = stringfactor(STR1, LINK);
+		n.UU.val = (parse_all) ? 1 : PhreeqcPtr->iso_value(str);
+	}
+	break;
+
+	case tokiso_unit:
+	{
+		n.stringval = true;
+		require(toklp, LINK);
+		string1 = stringfactor(STR1, LINK);
+		require(tokrp, LINK);
+		trim(STR1);
+		n.UU.sval = (parse_all) ? PhreeqcPtr->string_duplicate("unknown") : PhreeqcPtr->iso_unit(STR1.c_str());
+	}
+	break;
+
+	case tokiterations:
+	{
+		n.UU.val = (parse_all) ? 0 : PhreeqcPtr->overall_iterations;
+	}
+	break;
+
+	case tokkappa:
+	{
+		n.UU.val = PhreeqcPtr->kappa_0;
+	}
+	break;
+
+	case tokkin:
+	{
+		const char* str = stringfactor(STR1, LINK);
+		n.UU.val = (parse_all) ? 1 : PhreeqcPtr->kinetics_moles(str);
+	}
+	break;
+
+	case tokkin_delta:
+	{
+		const char* str = stringfactor(STR1, LINK);
+		n.UU.val = (parse_all) ? 1 : PhreeqcPtr->kinetics_moles_delta(str);
+	}
+	break;
+
+	case tokkin_time:
+	{
+		n.UU.val = (parse_all) ? 1 : PhreeqcPtr->rate_kin_time;
+	}
+	break;
+
+	case tokkinetics_formula:
+	case tokkinetics_formula_:
+	{
+		require(toklp, LINK);
+		std::string kinetics_name(stringfactor(STR1, LINK));
+		varrec* elts_varrec = NULL, * coef_varrec = NULL;
+		cxxNameDouble stoichiometry;
+		/*
+		*  Parse arguments
+		*/
+		if (LINK->t != NULL && LINK->t->kind == tokcomma)
+		{
+			/* kinetics_formula("calcite", count, elt, coef) */
+			/* return formula */
+			/*int c; */
+			/*  struct varrec *count_varrec, *names_varrec, *types_varrec, *moles_varrec; */
+			/*  struct varrec *count_varrec, *elt_varrec, *coef_varrec; */
+			/* return number of species */
+			LINK->t = LINK->t->next;
+			count_varrec = LINK->t->UU.vp;
+			if (LINK->t->kind != tokvar || count_varrec->stringvar != 0)
+				snerr(": Cannot find count variable");
+
+			/* return number of names of elements */
+			LINK->t = LINK->t->next;
+			require(tokcomma, LINK);
+			elts_varrec = LINK->t->UU.vp;
+			if (LINK->t->kind != tokvar || elts_varrec->stringvar != 1)
+				snerr(": Cannot find element string variable");
+
+			/* return coefficients of species */
+			LINK->t = LINK->t->next;
+			require(tokcomma, LINK);
+			coef_varrec = LINK->t->UU.vp;
+			if (LINK->t->kind != tokvar || coef_varrec->stringvar != 0)
+				snerr(": Cannot find coefficient variable");
+			LINK->t = LINK->t->next;
+			arg_num = 4;
+		}
+		else
+		{
+			arg_num = 1;
+		}
+		require(tokrp, LINK);
+
+		if (arg_num > 1)
+		{
+			free_dim_stringvar(elts_varrec);
+			PhreeqcPtr->free_check_null(coef_varrec->UU.U0.arr);
+			coef_varrec->UU.U0.arr = NULL;
+		}
+		/*
+		*  Call subroutine
+		*/
+		std::string form = PhreeqcPtr->kinetics_formula(kinetics_name, stoichiometry);
+
+		// put formula as return value
+		n.stringval = true;
+		n.UU.sval = PhreeqcPtr->string_duplicate(form.c_str());
+
+		/*
+		*  fill in varrec structure
+		*/
+
+		if (arg_num > 1)
+		{
+			size_t count = stoichiometry.size();
+			*count_varrec->UU.U0.val = (LDBLE)count;
+			/*
+			* malloc space
+			*/
+			elts_varrec->UU.U1.sarr = (char**)PhreeqcPtr->PHRQ_malloc((count + 1) * sizeof(char*));
+			if (elts_varrec->UU.U1.sarr == NULL)
+				PhreeqcPtr->malloc_error();
+			coef_varrec->UU.U0.arr = (LDBLE*)PhreeqcPtr->PHRQ_malloc((count + 1) * sizeof(LDBLE));
+			if (coef_varrec->UU.U0.arr == NULL)
+				PhreeqcPtr->malloc_error();
+
+			// first position not used
+			elts_varrec->UU.U1.sarr[0] = NULL;
+			coef_varrec->UU.U0.arr[0] = 0;
+
+			// set dims for Basic array
+			for (i = 0; i < maxdims; i++)
+			{
+				elts_varrec->dims[i] = 0;
+				coef_varrec->dims[i] = 0;
+			}
+			// set dims for first dimension and number of dims
+			elts_varrec->dims[0] = (long)(count + 1);
+			coef_varrec->dims[0] = (long)(count + 1);
+			elts_varrec->numdims = 1;
+			coef_varrec->numdims = 1;
+
+			// fill in arrays
+			i = 1;
+			for (cxxNameDouble::iterator it = stoichiometry.begin(); it != stoichiometry.end(); it++)
+			{
+				elts_varrec->UU.U1.sarr[i] = PhreeqcPtr->string_duplicate((it->first).c_str());
+				coef_varrec->UU.U0.arr[i] = it->second;
+				i++;
+			}
+		}
+	}
+	break;
+
+	case tokla:
+	{
+		const char* str = stringfactor(STR1, LINK);
+		n.UU.val = (parse_all) ? 1 : PhreeqcPtr->log_activity(str);
+	}
+	break;
+
+	case toklg:
+	{
+		const char* str = stringfactor(STR1, LINK);
+		n.UU.val = (parse_all) ? 1 : PhreeqcPtr->log_activity_coefficient(str);
+	}
+	break;
+
+	case toklist_s_s:
+	{
+		/* list_s_s("calcite", count, name$, moles) */
+		/* return total moles */
+		require(toklp, LINK);
+		std::string s_s_name(stringfactor(STR1, LINK));
+		cxxNameDouble composition;
+		/*
+		*  Parse arguments
+		*/
+		arg_num = -1;
+		if (LINK->t != NULL && LINK->t->kind == tokcomma)
+		{
+			LINK->t = LINK->t->next;
+			count_varrec = LINK->t->UU.vp;
+			if (LINK->t->kind != tokvar || count_varrec->stringvar != 0)
+				snerr(": Cannot find count variable");
+
+			/* return number of names of components */
+			LINK->t = LINK->t->next;
+			require(tokcomma, LINK);
+			names_varrec = LINK->t->UU.vp;
+			if (LINK->t->kind != tokvar || names_varrec->stringvar != 1)
+				snerr(": Cannot find component string variable");
+
+			/* return number of moles  of components */
+			LINK->t = LINK->t->next;
+			require(tokcomma, LINK);
+			moles_varrec = LINK->t->UU.vp;
+			if (LINK->t->kind != tokvar || moles_varrec->stringvar != 0)
+				snerr(": Cannot find moles of component variable");
+			LINK->t = LINK->t->next;
+			arg_num = 4;
+		}
+		else
+		{
+			snerr(": Expected 4 arguments for list_s_s");
+#if !defined(R_SO)
+			exit(4);
+#endif
+		}
+		require(tokrp, LINK);
+
+		if (arg_num > 1)
+		{
+			free_dim_stringvar(names_varrec);
+			if (moles_varrec)
+			{
+				PhreeqcPtr->free_check_null(moles_varrec->UU.U0.arr);
+				moles_varrec->UU.U0.arr = NULL;
+			}
+		}
+		/*
+		*  Call subroutine
+		*/
+		n.UU.val = (parse_all) ? 1 : PhreeqcPtr->list_ss(s_s_name, composition);
+
+		/*
+		*  fill in varrec structure
+		*/
+
+		if (arg_num > 1)
+		{
+			size_t count = composition.size();
+			*count_varrec->UU.U0.val = (LDBLE)count;
+			/*
+			* malloc space
+			*/
+			names_varrec->UU.U1.sarr = (char**)PhreeqcPtr->PHRQ_malloc((count + 1) * sizeof(char*));
+			if (names_varrec->UU.U1.sarr == NULL)
+			{
+				PhreeqcPtr->malloc_error();
+#if !defined(R_SO)
+				exit(4);
+#endif
+			}
+			moles_varrec->UU.U0.arr = (LDBLE*)PhreeqcPtr->PHRQ_malloc((count + 1) * sizeof(LDBLE));
+			if (moles_varrec->UU.U0.arr == NULL)
+			{
+				PhreeqcPtr->malloc_error();
+#if !defined(R_SO)
+				exit(4);
+#endif
+			}
+
+			// first position not used
+			names_varrec->UU.U1.sarr[0] = NULL;
+			moles_varrec->UU.U0.arr[0] = 0;
+
+			// set dims for Basic array
+			for (i = 0; i < maxdims; i++)
+			{
+				names_varrec->dims[i] = 0;
+				moles_varrec->dims[i] = 0;
+			}
+			// set dims for first dimension and number of dims
+			names_varrec->dims[0] = (long)(count + 1);
+			moles_varrec->dims[0] = (long)(count + 1);
+			names_varrec->numdims = 1;
+			moles_varrec->numdims = 1;
+
+			// fill in arrays
+			i = 1;
+			std::vector< std::pair<std::string, LDBLE> > sort_comp = composition.sort_second();
+			size_t j;
+			for (j = 0; j != sort_comp.size(); j++)
+			{
+				names_varrec->UU.U1.sarr[i] = PhreeqcPtr->string_duplicate(sort_comp[j].first.c_str());
+				moles_varrec->UU.U0.arr[i] = sort_comp[j].second;
+				i++;
+			}
+
+		}
+	}
+	break;
+
+	case toklk_named:
+	{
+		const char* str = stringfactor(STR1, LINK);
+		n.UU.val = (parse_all) ? 1 : PhreeqcPtr->calc_logk_n(str);
+	}
+	break;
+
+	case toklk_phase:
+	{
+		const char* str = stringfactor(STR1, LINK);
+		n.UU.val = (parse_all) ? 1 : PhreeqcPtr->calc_logk_p(str);
+	}
+	break;
+
+	case toklk_species:
+	{
+		const char* str = stringfactor(STR1, LINK);
+		n.UU.val = (parse_all) ? 1 : PhreeqcPtr->calc_logk_s(str);
+	}
+	break;
+
+	case toklm:
+	{
+		const char* str = stringfactor(STR1, LINK);
+		n.UU.val = (parse_all) ? 1 : PhreeqcPtr->log_molality(str);
+	}
+	break;
+
+	case tokltrim:
+	{
+		n.stringval = true;
+		require(toklp, LINK);
+		string1 = stringfactor(STR1, LINK);
+		require(tokrp, LINK);
+		trim_left(STR1);
+		n.UU.sval = PhreeqcPtr->string_duplicate(STR1.c_str());
+	}
+	break;
+
+	case tokm:
+	{
+		n.UU.val = PhreeqcPtr->rate_m;
+	}
+	break;
+
+	case tokm0:
+	{
+		n.UU.val = PhreeqcPtr->rate_m0;
+	}
+	break;
+
+	case tokmisc1:
+	{
+		const char* str = stringfactor(STR1, LINK);
+		n.UU.val = (parse_all) ? 1 : PhreeqcPtr->find_misc1(str);
+	}
+	break;
+
+	case tokmisc2:
+	{
+		const char* str = stringfactor(STR1, LINK);
+		n.UU.val = (parse_all) ? 1 : PhreeqcPtr->find_misc2(str);
+	}
+	break;
+
+	case tokmol:
+	{
+		const char* str = stringfactor(STR1, LINK);
+		n.UU.val = (parse_all) ? 1 : PhreeqcPtr->molality(str);
+	}
+	break;
+
+	case tokmu:
+	{
+		n.UU.val = PhreeqcPtr->mu_x;
+	}
+	break;
+
+	case tokno_newline_:
+	{
+		n.stringval = true;
+		PhreeqcPtr->Set_output_newline(false);
+		this->skip_punch = true;
+	}
+	break;
+
+	case tokosmotic:
+	{
+		if (PhreeqcPtr->pitzer_model == TRUE || PhreeqcPtr->sit_model == TRUE)
+		{
+			n.UU.val = PhreeqcPtr->COSMOT;
+		}
+		else
+		{
+			n.UU.val = 0.0;
+		}
+	}
+	break;
+
+	case tokpad_:
+	case tokpad:
+	{
+		n.stringval = true;
+		require(toklp, LINK);
+		string1 = stringfactor(STR1, LINK);
+		require(tokcomma, LINK);
+		i = intexpr(LINK);
+		require(tokrp, LINK);
+		n.UU.sval = PhreeqcPtr->string_pad(string1, i);
+	}
+	break;
+
+	case tokparm:
+	{
+		i_rate = intfactor(LINK);
+		if (parse_all)
+		{
+			n.UU.val = 1;
+		}
+		else
+		{
+			if (i_rate > PhreeqcPtr->count_rate_p || i_rate == 0)
+			{
+				errormsg("Parameter subscript out of range.");
+			}
+			n.UU.val = PhreeqcPtr->rate_p[(size_t)i_rate - 1];
+		}
+	}
+	break;
+
+	case tokpercent_error:
+	{
+		n.UU.val = (parse_all) ? 1 : 100 * PhreeqcPtr->cb_x / PhreeqcPtr->total_ions_x;
+	}
+	break;
+
+	case tokphase_formula:
+	case tokphase_formula_:
+	{
+		require(toklp, LINK);
+		std::string phase_name(stringfactor(STR1, LINK));
+		varrec* elts_varrec = NULL, * coef_varrec = NULL;
+		cxxNameDouble stoichiometry;
+		/*
+		*  Parse arguments
+		*/
+		if (LINK->t != NULL && LINK->t->kind == tokcomma)
+		{
+			/* phase_formula("calcite", count, elt, coef) */
+			/* return formula */
+			/*int c; */
+			/*  struct varrec *count_varrec, *names_varrec, *types_varrec, *moles_varrec; */
+			/*  struct varrec *count_varrec, *elt_varrec, *coef_varrec; */
+			/* return number of species */
+			LINK->t = LINK->t->next;
+			count_varrec = LINK->t->UU.vp;
+			if (LINK->t->kind != tokvar || count_varrec->stringvar != 0)
+				snerr(": Cannot find count variable");
+
+			/* return number of names of species */
+			LINK->t = LINK->t->next;
+			require(tokcomma, LINK);
+			elts_varrec = LINK->t->UU.vp;
+			if (LINK->t->kind != tokvar || elts_varrec->stringvar != 1)
+				snerr(": Cannot find element string variable");
+
+			/* return coefficients of species */
+			LINK->t = LINK->t->next;
+			require(tokcomma, LINK);
+			coef_varrec = LINK->t->UU.vp;
+			if (LINK->t->kind != tokvar || coef_varrec->stringvar != 0)
+				snerr(": Cannot find coefficient variable");
+			LINK->t = LINK->t->next;
+			arg_num = 4;
+		}
+		else
+		{
+			arg_num = 1;
+		}
+		require(tokrp, LINK);
+
+		if (arg_num > 1)
+		{
+			free_dim_stringvar(elts_varrec);
+			PhreeqcPtr->free_check_null(coef_varrec->UU.U0.arr);
+			coef_varrec->UU.U0.arr = NULL;
+		}
+		/*
+		*  Call subroutine
+		*/
+		std::string form = PhreeqcPtr->phase_formula(phase_name, stoichiometry);
+
+		// put formula as return value
+		n.stringval = true;
+		n.UU.sval = PhreeqcPtr->string_duplicate(form.c_str());
+
+		/*
+		*  fill in varrec structure
+		*/
+
+		if (arg_num > 1)
+		{
+			size_t count = stoichiometry.size();
+			*count_varrec->UU.U0.val = (LDBLE)count;
+			/*
+			* malloc space
+			*/
+			elts_varrec->UU.U1.sarr = (char**)PhreeqcPtr->PHRQ_malloc((count + 1) * sizeof(char*));
+			if (elts_varrec->UU.U1.sarr == NULL)
+				PhreeqcPtr->malloc_error();
+			coef_varrec->UU.U0.arr = (LDBLE*)PhreeqcPtr->PHRQ_malloc((count + 1) * sizeof(LDBLE));
+			if (coef_varrec->UU.U0.arr == NULL)
+				PhreeqcPtr->malloc_error();
+
+			// first position not used
+			elts_varrec->UU.U1.sarr[0] = NULL;
+			coef_varrec->UU.U0.arr[0] = 0;
+
+			// set dims for Basic array
+			for (i = 0; i < maxdims; i++)
+			{
+				elts_varrec->dims[i] = 0;
+				coef_varrec->dims[i] = 0;
+			}
+			// set dims for first dimension and number of dims
+			elts_varrec->dims[0] = (long)(count + 1);
+			coef_varrec->dims[0] = (long)(count + 1);
+			elts_varrec->numdims = 1;
+			coef_varrec->numdims = 1;
+
+			// fill in arrays
+			i = 1;
+			for (cxxNameDouble::iterator it = stoichiometry.begin(); it != stoichiometry.end(); it++)
+			{
+				elts_varrec->UU.U1.sarr[i] = PhreeqcPtr->string_duplicate((it->first).c_str());
+				coef_varrec->UU.U0.arr[i] = it->second;
+				i++;
+			}
+
+		}
+	}
+	break;
+
+	case tokphase_vm:
+	{
+		const char* str = stringfactor(STR1, LINK);
+		n.UU.val = (parse_all) ? 1 : PhreeqcPtr->phase_vm(str);
+	}
+	break;
+
+	case tokpot_v:
+	{
+		n.UU.val = (parse_all) ? 1 : PhreeqcPtr->use.Get_solution_ptr()->Get_potV();
+	}
+	break;
+
+	case tokpr_p:
+	{
+		n.UU.val = (parse_all) ? 1 : PhreeqcPtr->pr_pressure(stringfactor(STR1, LINK));
+	}
+	break;
+
+	case tokpr_phi:
+	{
+		n.UU.val = (parse_all) ? 1 : PhreeqcPtr->pr_phi(stringfactor(STR1, LINK));
+	}
+	break;
+
+	case tokpressure:
+	{
+		n.UU.val = PhreeqcPtr->pressure();
+	}
+	break;
+
+	case tokqbrn:
+	{
+		n.UU.val = PhreeqcPtr->QBrn;
+	}
+	break;
+
+	case tokrho:
+	{
+		n.UU.val = (parse_all) ? 1 : PhreeqcPtr->calc_dens();
+	}
+	break;
+
+	case tokrho_0:
+	{
+		n.UU.val = (parse_all) ? 1 : PhreeqcPtr->rho_0;
+	}
+	break;
+
+	case tokrtrim:
+	{
+		n.stringval = true;
+		require(toklp, LINK);
+		string1 = stringfactor(STR1, LINK);
+		require(tokrp, LINK);
+		trim_right(STR1);
+		n.UU.sval = PhreeqcPtr->string_duplicate(STR1.c_str());
+	}
+	break;
+
+	case tokrxn:
+	{
+		if (PhreeqcPtr->state == REACTION ||
+			PhreeqcPtr->state == ADVECTION ||
+			PhreeqcPtr->state == TRANSPORT)
+		{
+			n.UU.val = PhreeqcPtr->step_x;
+		}
+		else
+		{
+			n.UU.val = 0.0;
+		}
+	}
+	break;
+
+	case toks_s:
+	{
+		const char* str = stringfactor(STR1, LINK);
+		n.UU.val = (parse_all) ? 1 : PhreeqcPtr->find_ss_comp(str);
+	}
+	break;
+
+	case toksc:
+	{
+		n.UU.val = (parse_all) ? 1 : PhreeqcPtr->calc_SC();
+	}
+	break;
+
+	case toksetdiff_c:
+	{
+		double d;
+
+		require(toklp, LINK);
+
+		const char* str = stringfactor(STR1, LINK);
+		require(tokcomma, LINK);
+
+		// double arugument
+		d = realexpr(LINK);
+		require(tokrp, LINK);
+
+		n.UU.val = (parse_all) ? 1 : PhreeqcPtr->setdiff_c(str, d);
+
+		//PhreeqcPtr->PHRQ_free((void *) str);
+	}
+	break;
+
+	case toksi:
+	{
+		const char* str = stringfactor(STR1, LINK);
+		if (parse_all)
+		{
+			n.UU.val = 1;
+		}
+		else
+		{
+			PhreeqcPtr->saturation_index(str, &l_dummy, &n.UU.val);
+		}
+	}
+	break;
+
+	case toksim_no:
+	{
+		n.UU.val = (parse_all) ? 1 : PhreeqcPtr->simulation;
+	}
+	break;
 
 	case toksim_time:
+	{
 		if (!PhreeqcPtr->use.Get_kinetics_in())
 		{
 			if (PhreeqcPtr->state == PHAST)
@@ -2193,260 +3442,233 @@ factor(struct LOC_exec * LINK)
 		{
 			n.UU.val = PhreeqcPtr->rate_sim_time;
 		}
-		break;
+	}
+	break;
 
-	case toktotal_time:
-		if (!PhreeqcPtr->use.Get_kinetics_in())
-		{
-			if (PhreeqcPtr->state == PHAST)
-			{
-				n.UU.val = PhreeqcPtr->rate_sim_time_end;
-			}
-			else if (PhreeqcPtr->state == TRANSPORT)
-			{
-				n.UU.val = PhreeqcPtr->initial_total_time + PhreeqcPtr->transport_step * PhreeqcPtr->timest;
-			}
-			else if (PhreeqcPtr->state == ADVECTION)
-			{
-				n.UU.val =
-					PhreeqcPtr->initial_total_time + PhreeqcPtr->advection_step * PhreeqcPtr->advection_kin_time;
-			}
-			else
-			{
-				n.UU.val = 0;
-			}
-		}
-		else
-		{
-			n.UU.val = PhreeqcPtr->initial_total_time + PhreeqcPtr->rate_sim_time;
-		}
-		break;
+	case toksoln_vol:
+	{
+		n.UU.val = (parse_all) ? 1 : PhreeqcPtr->calc_solution_volume();
+	}
+	break;
 
-	case tokm0:
-		n.UU.val = PhreeqcPtr->rate_m0;
-		break;
-
-	case tokm:
-		n.UU.val = PhreeqcPtr->rate_m;
-		break;
-
-	case tokparm:
-		i_rate = intfactor(LINK);
-		if (parse_all)
-		{
-			n.UU.val = 1;
-		}
-		else
-		{
-			if (i_rate > PhreeqcPtr->count_rate_p || i_rate == 0)
-			{
-				errormsg("Parameter subscript out of range.");
-			}
-			n.UU.val = PhreeqcPtr->rate_p[i_rate - 1];
-		}
-
-		break;
-
-	case tokact:
-		{
-			const char * str = stringfactor(STR1, LINK);
-			n.UU.val = (parse_all) ? 1 : PhreeqcPtr->activity(str);
-		}
-		break;
-
-	case tokgamma:
-		{
-			const char * str = stringfactor(STR1, LINK);
-			n.UU.val = (parse_all) ? 1 : PhreeqcPtr->activity_coefficient(str);
-		}
-		break;
-
-	case toklg:
-		{
-			const char * str = stringfactor(STR1, LINK);
-			n.UU.val = (parse_all) ? 1 : PhreeqcPtr->log_activity_coefficient(str);
-		}
-		break;
-
-	case tokget_por:
-		i = intfactor(LINK);
-		if (parse_all)
-		{
-			n.UU.val = 1;
-		}
-		else
-		{
-			if (PhreeqcPtr->phast != TRUE)
-			{
-				if (i <= 0 || i > PhreeqcPtr->count_cells * (1 + PhreeqcPtr->stag_data->count_stag) + 1
-					|| i == PhreeqcPtr->count_cells + 1)
-				{
-					/*		warning_msg("Note... no porosity for boundary solutions."); */
-					n.UU.val = 0;
-					break;
-				}
-				else
-					n.UU.val = PhreeqcPtr->cell_data[i].por;
-				break;
-			}
-			else
-			{
-				n.UU.val = PhreeqcPtr->cell_porosity;
-				break;
-			}
-		}
-		break;
-	case tokedl:
+	case tokspecies_formula:
+	case tokspecies_formula_:
+	{
 		require(toklp, LINK);
-		elt_name = stringfactor(STR1, LINK);
-		if (LINK->t != NULL && LINK->t->kind == tokcomma)
+		std::string species_name(stringfactor(STR1, LINK));
+		varrec* elts_varrec = NULL, * coef_varrec = NULL;
+		cxxNameDouble stoichiometry;
+		/*
+		*  Parse arguments
+		*/
+		require(tokcomma, LINK);
+
+		count_varrec = LINK->t->UU.vp;
+		if (LINK->t->kind != tokvar || count_varrec->stringvar != 0)
+			snerr(": Cannot find count variable");
+
+		/* return number of names of species */
+		LINK->t = LINK->t->next;
+		require(tokcomma, LINK);
+		elts_varrec = LINK->t->UU.vp;
+		if (LINK->t->kind != tokvar || elts_varrec->stringvar != 1)
+			snerr(": Cannot find element string variable");
+
+		/* return coefficients of species */
+		LINK->t = LINK->t->next;
+		require(tokcomma, LINK);
+		coef_varrec = LINK->t->UU.vp;
+		if (LINK->t->kind != tokvar || coef_varrec->stringvar != 0)
+			snerr(": Cannot find coefficient variable");
+		LINK->t = LINK->t->next;
+
+		require(tokrp, LINK);
+
+		free_dim_stringvar(elts_varrec);
+		PhreeqcPtr->free_check_null(coef_varrec->UU.U0.arr);
+		coef_varrec->UU.U0.arr = NULL;
+		/*
+		*  Call subroutine
+		*/
+		std::string type = PhreeqcPtr->species_formula(species_name, stoichiometry);
+
+		// put type as return value
+		n.stringval = true;
+		n.UU.sval = PhreeqcPtr->string_duplicate(type.c_str());
+
+		/*
+		*  fill in varrec structure
+		*/
+
+		size_t count = stoichiometry.size();
+		*count_varrec->UU.U0.val = (LDBLE)count;
+		/*
+		* malloc space
+		*/
+		elts_varrec->UU.U1.sarr = (char**)PhreeqcPtr->PHRQ_malloc((count + 1) * sizeof(char*));
+		if (elts_varrec->UU.U1.sarr == NULL)
 		{
-			LINK->t = LINK->t->next;
-			surface_name = stringfactor(STR2, LINK);
+			PhreeqcPtr->malloc_error();
+#if !defined(R_SO)
+			exit(4);
+#endif
+		}
+		coef_varrec->UU.U0.arr = (LDBLE*)PhreeqcPtr->PHRQ_malloc((count + 1) * sizeof(LDBLE));
+		if (coef_varrec->UU.U0.arr == NULL)
+		{
+			PhreeqcPtr->malloc_error();
+#if !defined(R_SO)
+			exit(4);
+#endif
+		}
+
+		// first position not used
+		elts_varrec->UU.U1.sarr[0] = NULL;
+		coef_varrec->UU.U0.arr[0] = 0;
+
+		// set dims for Basic array
+		for (i = 0; i < maxdims; i++)
+		{
+			elts_varrec->dims[i] = 0;
+			coef_varrec->dims[i] = 0;
+		}
+		// set dims for first dimension and number of dims
+		elts_varrec->dims[0] = (long)(count + 1);
+		coef_varrec->dims[0] = (long)(count + 1);
+		elts_varrec->numdims = 1;
+		coef_varrec->numdims = 1;
+
+		// fill in arrays
+		i = 1;
+		for (cxxNameDouble::iterator it = stoichiometry.begin(); it != stoichiometry.end(); it++)
+		{
+			elts_varrec->UU.U1.sarr[i] = PhreeqcPtr->string_duplicate((it->first).c_str());
+			coef_varrec->UU.U0.arr[i] = it->second;
+			i++;
+		}
+	}
+	break;
+
+	case toksr:
+	{
+		const char* str = stringfactor(STR1, LINK);
+		n.UU.val = (parse_all) ? 1 : PhreeqcPtr->saturation_ratio(str);
+	}
+	break;
+
+	case tokstep_no:
+	{
+		if (PhreeqcPtr->state == PHAST)
+		{
+			n.UU.val = 0;
+		}
+		else if (PhreeqcPtr->state == TRANSPORT)
+		{
+			n.UU.val = PhreeqcPtr->transport_step;
+		}
+		else if (PhreeqcPtr->state == ADVECTION)
+		{
+			n.UU.val = PhreeqcPtr->advection_step;
+		}
+		else if (PhreeqcPtr->state == REACTION)
+		{
+			n.UU.val = PhreeqcPtr->reaction_step;
 		}
 		else
 		{
-			surface_name = NULL;
+			n.UU.val = 0;
 		}
-		require(tokrp, LINK);
-		n.UU.val = (parse_all) ? 1 : PhreeqcPtr->diff_layer_total(elt_name, surface_name);
-		break;
+	}
+	break;
 
-	case toksurf:
+	case tokstr_e_:
+	{
+		// left parenthesis
 		require(toklp, LINK);
-		elt_name = stringfactor(STR1, LINK);
-		if (LINK->t != NULL && LINK->t->kind == tokcomma)
-		{
-			LINK->t = LINK->t->next;
-			surface_name = stringfactor(STR2, LINK);
-		}
-		else
-		{
-			surface_name = NULL;
-		}
+
+		// set number
+		LDBLE nmbr;
+		nmbr = realexpr(LINK);
+
+		// set total length
+		require(tokcomma, LINK);
+		int length = (int)realexpr(LINK);
+
+		// set total length
+		require(tokcomma, LINK);
+		int width = (int)realexpr(LINK);
+
+		// right parenthesis
 		require(tokrp, LINK);
-		n.UU.val = (parse_all) ? 1 : PhreeqcPtr->surf_total(elt_name, surface_name);
-		break;
 
-	case tokequi:
+		// Make work space
+		int max_length = length < 256 ? 256 : length;
+		char* token = (char*)PhreeqcPtr->PHRQ_calloc((max_length + 1), sizeof(char));
+		if (token == NULL) PhreeqcPtr->malloc_error();
+
+		std::string std_num;
 		{
-			const char * str = stringfactor(STR1, LINK);
-			n.UU.val = (parse_all) ? 1 : PhreeqcPtr->equi_phase(str);
+			sprintf(token, "%*.*e", length, width, nmbr);
+			std_num = token;
 		}
-		break;
 
-	case tokequi_delta:
-		{
-			const char * str = stringfactor(STR1, LINK);
-			n.UU.val = (parse_all) ? 1 : PhreeqcPtr->equi_phase_delta(str);
-		}
-		break;
+		// set function value
+		n.UU.sval = (char*)PhreeqcPtr->PHRQ_calloc(std_num.size() + 2, sizeof(char));
+		if (n.UU.sval == NULL)
+			PhreeqcPtr->malloc_error();
+		strcpy(n.UU.sval, std_num.c_str());
+		n.stringval = true;
 
-	case tokkin:
-		{
-			const char * str = stringfactor(STR1, LINK);
-			n.UU.val = (parse_all) ? 1 : PhreeqcPtr->kinetics_moles(str);
-		}
-		break;
+		// free work space
+		PhreeqcPtr->free_check_null(token);
+	}
+	break;
 
-	case tokkin_delta:
-		{
-			const char * str = stringfactor(STR1, LINK);
-			n.UU.val = (parse_all) ? 1 : PhreeqcPtr->kinetics_moles_delta(str);
-		}
-		break;
-
-	case tokkin_time:
-		{
-			n.UU.val = (parse_all) ? 1 : PhreeqcPtr->rate_kin_time;
-		}
-		break;
-
-	case tokgas:
-		{
-			const char * str = stringfactor(STR1, LINK);
-			n.UU.val = (parse_all) ? 1 : PhreeqcPtr->find_gas_comp(str);
-		}
-		break;
-
-	case toks_s:
-		{
-			const char * str = stringfactor(STR1, LINK);
-			n.UU.val = (parse_all) ? 1 : PhreeqcPtr->find_ss_comp(str);
-		}
-		break;
-
-	case tokmisc1:
-		{
-			const char * str = stringfactor(STR1, LINK);
-			n.UU.val = (parse_all) ? 1 : PhreeqcPtr->find_misc1(str);
-		}
-		break;
-
-	case tokmisc2:
-		{
-			const char * str = stringfactor(STR1, LINK);
-			n.UU.val = (parse_all) ? 1 : PhreeqcPtr->find_misc2(str);
-		}
-		break;
-
-	case tokmu:
-		n.UU.val = PhreeqcPtr->mu_x;
-		break;
-
-	case tokosmotic:
-		if (PhreeqcPtr->pitzer_model == TRUE || PhreeqcPtr->sit_model == TRUE)
-		{
-			n.UU.val = PhreeqcPtr->COSMOT;
-		}
-		else
-		{
-			n.UU.val = 0.0;
-		}
-		break;
-
-	case tokalk:
-		n.UU.val = (parse_all) ? 1 : PhreeqcPtr->total_alkalinity / PhreeqcPtr->mass_water_aq_x;
-		break;
-
-	case toklk_species:
-		{
-			const char * str = stringfactor(STR1, LINK);
-			n.UU.val = (parse_all) ? 1 : PhreeqcPtr->calc_logk_s(str);
-		}
-		break;
-
-	case toklk_named:
-		{
-			const char * str = stringfactor(STR1, LINK);
-			n.UU.val = (parse_all) ? 1 : PhreeqcPtr->calc_logk_n(str);
-		}
-		break;
-
-	case toklk_phase:
-		{
-			const char * str = stringfactor(STR1, LINK);
-			n.UU.val = (parse_all) ? 1 : PhreeqcPtr->calc_logk_p(str);
-		}
-		break;
-
-	case toksum_species:
+	case tokstr_f_:
+	{
+		// left parenthesis
 		require(toklp, LINK);
-		mytemplate = stringfactor(STR1, LINK);
-		if (LINK->t != NULL && LINK->t->kind == tokcomma)
-		{
-			LINK->t = LINK->t->next;
-			elt_name = stringfactor(STR2, LINK);
-		}
-		else
-		{
-			elt_name = NULL;
-		}
+
+		// set number
+		LDBLE nmbr;
+		nmbr = realexpr(LINK);
+
+		// set total length
+		require(tokcomma, LINK);
+		int length = (int)realexpr(LINK);
+
+		// set total length
+		require(tokcomma, LINK);
+		int width = (int)realexpr(LINK);
+
+		// right parenthesis
 		require(tokrp, LINK);
-		n.UU.val = (parse_all) ? 1 : PhreeqcPtr->sum_match_species(mytemplate, elt_name);
-		break;
+
+		// Make work space
+		int max_length = length < 256 ? 256 : length;
+		char* token = (char*)PhreeqcPtr->PHRQ_calloc((max_length + 1), sizeof(char));
+		if (token == NULL) PhreeqcPtr->malloc_error();
+
+		std::string std_num;
+		{
+			sprintf(token, "%*.*f", length, width, nmbr);
+			std_num = token;
+		}
+
+		// set function value
+		n.UU.sval = (char*)PhreeqcPtr->PHRQ_calloc(std_num.size() + 2, sizeof(char));
+		if (n.UU.sval == NULL)
+			PhreeqcPtr->malloc_error();
+		strcpy(n.UU.sval, std_num.c_str());
+		n.stringval = true;
+
+		// free work space
+		PhreeqcPtr->free_check_null(token);
+	}
+	break;
 
 	case toksum_gas:
+	{
 		require(toklp, LINK);
 		mytemplate = stringfactor(STR1, LINK);
 		if (LINK->t != NULL && LINK->t->kind == tokcomma)
@@ -2460,9 +3682,11 @@ factor(struct LOC_exec * LINK)
 		}
 		require(tokrp, LINK);
 		n.UU.val = (parse_all) ? 1 : PhreeqcPtr->sum_match_gases(mytemplate, elt_name);
-		break;
+	}
+	break;
 
 	case toksum_s_s:
+	{
 		require(toklp, LINK);
 		mytemplate = stringfactor(STR1, LINK);
 		if (LINK->t != NULL && LINK->t->kind == tokcomma)
@@ -2476,140 +3700,48 @@ factor(struct LOC_exec * LINK)
 		}
 		require(tokrp, LINK);
 		n.UU.val = (parse_all) ? 1 : PhreeqcPtr->sum_match_ss(mytemplate, elt_name);
-		break;
+	}
+	break;
 
-	case tokcalc_value:
+	case toksum_species:
+	{
 		require(toklp, LINK);
-		name = stringfactor(STR1, LINK);
-		require(tokrp, LINK);
-		n.UU.val = (parse_all) ? 1 : PhreeqcPtr->get_calculate_value(name);
-		break;
-
-	case tokdescription:
-		n.stringval = true;
-		if (PhreeqcPtr->state == REACTION)
+		mytemplate = stringfactor(STR1, LINK);
+		if (LINK->t != NULL && LINK->t->kind == tokcomma)
 		{
-			if (PhreeqcPtr->use.Get_mix_in())
-			{
-				sprintf(string, "Mix %d", PhreeqcPtr->use.Get_n_mix_user());
-				n.UU.sval = PhreeqcPtr->string_duplicate(string);
-			}
-			else
-			{
-				soln_ptr = Utilities::Rxn_find(PhreeqcPtr->Rxn_solution_map, 
-					PhreeqcPtr->use.Get_n_solution_user());
-				if (soln_ptr != NULL)
-				{
-					n.UU.sval = PhreeqcPtr->string_duplicate(soln_ptr->Get_description().c_str());
-				}
-				else
-				{
-					n.UU.sval = PhreeqcPtr->string_duplicate("Unknown");
-				}
-			}
-		}
-		else if (PhreeqcPtr->state == ADVECTION || PhreeqcPtr->state == TRANSPORT || PhreeqcPtr->state == PHAST)
-		{
-			sprintf(string, "Cell %d", PhreeqcPtr->cell_no);
-			n.UU.sval = PhreeqcPtr->string_duplicate(string);
+			LINK->t = LINK->t->next;
+			elt_name = stringfactor(STR2, LINK);
 		}
 		else
 		{
-			if (PhreeqcPtr->use.Get_solution_ptr() != NULL)
-			{
-				n.UU.sval = PhreeqcPtr->string_duplicate(PhreeqcPtr->use.Get_solution_ptr()->Get_description().c_str());
-			}
-			else
-			{
-				n.UU.sval = PhreeqcPtr->string_duplicate("Unknown");
-			}
+			elt_name = NULL;
 		}
-		while (PhreeqcPtr->replace("\t", " ", n.UU.sval));
-		break;
+		require(tokrp, LINK);
+		n.UU.val = (parse_all) ? 1 : PhreeqcPtr->sum_match_species(mytemplate, elt_name);
+	}
+	break;
 
-	case toktitle:
-		n.stringval = true;
-		if (strlen(PhreeqcPtr->last_title_x.c_str()) == 0)
+	case toksurf:
+	{
+		require(toklp, LINK);
+		elt_name = stringfactor(STR1, LINK);
+		if (LINK->t != NULL && LINK->t->kind == tokcomma)
 		{
-			PhreeqcPtr->last_title_x = " ";
+			LINK->t = LINK->t->next;
+			surface_name = stringfactor(STR2, LINK);
 		}
-		n.UU.sval = PhreeqcPtr->string_duplicate(PhreeqcPtr->last_title_x.c_str());
-		while (PhreeqcPtr->replace("\t", " ", n.UU.sval));
-		break;
-
-	case tokinstr:
-		require(toklp, LINK);
-		string1 = stringfactor(STR1, LINK);
-		require(tokcomma, LINK);
-		string2 = stringfactor(STR2, LINK);
-		require(tokrp, LINK);
+		else
 		{
-			const char * cptr = strstr(string1, string2);
-			if (cptr == NULL)
-			{
-				n.UU.val = 0;
-			}
-			else
-			{
-				n.UU.val = ((LDBLE) (cptr - string1)) + 1;
-			}
+			surface_name = NULL;
 		}
-		break;
-
-	case tokltrim:
-		n.stringval = true;
-		require(toklp, LINK);
-		string1 = stringfactor(STR1, LINK);
 		require(tokrp, LINK);
-		trim_left(STR1);
-		n.UU.sval = PhreeqcPtr->string_duplicate(STR1.c_str());
-		break;
-
-	case tokrtrim:
-		n.stringval = true;
-		require(toklp, LINK);
-		string1 = stringfactor(STR1, LINK);
-		require(tokrp, LINK);
-		trim_right(STR1);
-		n.UU.sval = PhreeqcPtr->string_duplicate(STR1.c_str());
-		break;
-
-	case toktrim:
-		n.stringval = true;
-		require(toklp, LINK);
-		string1 = stringfactor(STR1, LINK);
-		require(tokrp, LINK);
-		STR1 = trim(STR1);
-		n.UU.sval = PhreeqcPtr->string_duplicate(STR1.c_str());
-		break;
-
-	case tokiso:
-		{
-			const char * str = stringfactor(STR1, LINK);
-			n.UU.val = (parse_all) ? 1 : PhreeqcPtr->iso_value(str);
-		}
-		break;
-
-	case tokiso_unit:
-		n.stringval = true;
-		require(toklp, LINK);
-		string1 = stringfactor(STR1, LINK);
-		require(tokrp, LINK);
-		trim(STR1);
-		n.UU.sval = (parse_all) ? PhreeqcPtr->string_duplicate("unknown") : PhreeqcPtr->iso_unit(STR1.c_str());
-		break;
-
-	case tokpad:
-		n.stringval = true;
-		require(toklp, LINK);
-		string1 = stringfactor(STR1, LINK);
-		require(tokcomma, LINK);
-		i = intexpr(LINK);
-		require(tokrp, LINK);
-		n.UU.sval = PhreeqcPtr->string_pad(string1, i);
-		break;
+		n.UU.val = (parse_all) ? 1 : PhreeqcPtr->surf_total(elt_name, surface_name);
+	}
+	break;
 
 	case toksys:
+	{
+		int isort = 0;
 		require(toklp, LINK);
 		elt_name = stringfactor(STR1, LINK);
 		/*
@@ -2654,7 +3786,16 @@ factor(struct LOC_exec * LINK)
 			if (LINK->t->kind != tokvar || moles_varrec->stringvar != 0)
 				snerr(": can`t find moles of species");
 			LINK->t = LINK->t->next;
-			arg_num = 4;
+			if (LINK->t != NULL && LINK->t->kind == tokcomma)
+			{
+				LINK->t = LINK->t->next;
+				isort = intexpr(LINK);
+				arg_num = 5;
+			}
+			else
+			{
+				arg_num = 4;
+			}
 		}
 		else
 		{
@@ -2672,15 +3813,16 @@ factor(struct LOC_exec * LINK)
 		/*
 		 *  Call subroutine
 		 */
-		/*
-		   n.UU.val = system_total(elt_name, count_varrec->UU.U0.val, &(names_varrec->UU.U1.sarr), &(types_varrec->UU.U1.sarr), &(moles_varrec->UU.U0.arr));
-		 */
+		 /*
+			n.UU.val = system_total(elt_name, count_varrec->UU.U0.val, &(names_varrec->UU.U1.sarr), &(types_varrec->UU.U1.sarr), &(moles_varrec->UU.U0.arr));
+		  */
 		if (parse_all)
 		{
 			PhreeqcPtr->sys_tot = 0;
-			PhreeqcPtr->count_sys = 1000;
-			int count_sys = PhreeqcPtr->count_sys;
-			names_arg = (char **) PhreeqcPtr->PHRQ_calloc((size_t) (count_sys + 1), sizeof(char *));
+			//PhreeqcPtr->count_sys = 1000;
+			//int count_sys = PhreeqcPtr->count_sys;
+			size_t count_sys = 1000;
+			names_arg = (char**)PhreeqcPtr->PHRQ_calloc((size_t)(count_sys + 1), sizeof(char*));
 			if (names_arg == NULL)
 			{
 				PhreeqcPtr->malloc_error();
@@ -2688,7 +3830,7 @@ factor(struct LOC_exec * LINK)
 				exit(4);
 #endif
 			}
-			types_arg = (char **)PhreeqcPtr->PHRQ_calloc((size_t) (count_sys + 1), sizeof(char *));
+			types_arg = (char**)PhreeqcPtr->PHRQ_calloc((size_t)(count_sys + 1), sizeof(char*));
 			if (types_arg == NULL)
 			{
 				PhreeqcPtr->malloc_error();
@@ -2696,7 +3838,7 @@ factor(struct LOC_exec * LINK)
 				exit(4);
 #endif
 			}
-			moles_arg = (LDBLE *) PhreeqcPtr->PHRQ_calloc((size_t) (count_sys + 1), sizeof(LDBLE));
+			moles_arg = (LDBLE*)PhreeqcPtr->PHRQ_calloc((size_t)(count_sys + 1), sizeof(LDBLE));
 			if (moles_arg == NULL)
 			{
 				PhreeqcPtr->malloc_error();
@@ -2707,13 +3849,13 @@ factor(struct LOC_exec * LINK)
 			names_arg[0] = NULL;
 			types_arg[0] = NULL;
 			moles_arg[0] = 0;
-			count_species = (LDBLE) count_sys;
+			count_species = (LDBLE)count_sys;
 			n.UU.val = 0;
 		}
 		else
 		{
 			n.UU.val = PhreeqcPtr->system_total(elt_name, &count_species, &(names_arg),
-				&(types_arg), &(moles_arg));
+				&(types_arg), &(moles_arg), isort);
 		}
 
 		/*
@@ -2732,9 +3874,9 @@ factor(struct LOC_exec * LINK)
 				types_varrec->dims[i] = 0;
 				moles_varrec->dims[i] = 0;
 			}
-			names_varrec->dims[0] = (long) (*count_varrec->UU.U0.val) + 1;
-			types_varrec->dims[0] = (long) (*count_varrec->UU.U0.val) + 1;
-			moles_varrec->dims[0] = (long) (*count_varrec->UU.U0.val) + 1;
+			names_varrec->dims[0] = (long)(*count_varrec->UU.U0.val) + 1;
+			types_varrec->dims[0] = (long)(*count_varrec->UU.U0.val) + 1;
+			moles_varrec->dims[0] = (long)(*count_varrec->UU.U0.val) + 1;
 			names_varrec->numdims = 1;
 			types_varrec->numdims = 1;
 			moles_varrec->numdims = 1;
@@ -2750,1013 +3892,301 @@ factor(struct LOC_exec * LINK)
 			PhreeqcPtr->free_check_null(types_arg);
 			PhreeqcPtr->free_check_null(moles_arg);
 		}
-		break;
+	}
+	break;
 
-	case tokedl_species:
+	case tokt_sc:
+	{
+		const char* str = stringfactor(STR1, LINK);
+		n.UU.val = (parse_all) ? 1 : PhreeqcPtr->calc_t_sc(str);
+	}
+	break;
+
+	case toktc:
+	{
+		n.UU.val = PhreeqcPtr->tc_x;
+	}
+	break;
+
+	case toktime:
+	{
+		n.UU.val = PhreeqcPtr->rate_time;
+	}
+	break;
+
+	case toktitle:
+	{
+		n.stringval = true;
+		if (strlen(PhreeqcPtr->last_title_x.c_str()) == 0)
 		{
-			double area, thickness;
-			require(toklp, LINK);
-			const char *surf_name = stringfactor(STR1, LINK);
-			require(tokcomma, LINK);
-			// variable for number of species
-			count_varrec = LINK->t->UU.vp;
-			if (LINK->t->kind != tokvar || !count_varrec || count_varrec->stringvar != 0)
-			{
-				snerr(": Missing or wrong type count variable.");
-#if !defined(R_SO)
-				exit(4);
-#endif
-			}
-			// variable for species names
-			LINK->t = LINK->t->next;
-			require(tokcomma, LINK);
-			names_varrec = LINK->t->UU.vp;
-			if (LINK->t->kind != tokvar || !names_varrec || names_varrec->stringvar != 1)
-			{
-				snerr(": Missing or wrong type name variable.");
-#if !defined(R_SO)
-				exit(4);
-#endif
-			}
-			// variable for species concentrations
-			LINK->t = LINK->t->next;
-			require(tokcomma, LINK);
-			moles_varrec = LINK->t->UU.vp;
-			if (LINK->t->kind != tokvar || moles_varrec->stringvar != 0)
-				snerr(": Missing or wrong type moles variable.");
-			// variable for area
-			LINK->t = LINK->t->next;
-			require(tokcomma, LINK);
-			varrec *area_varrec = LINK->t->UU.vp;
-			if (LINK->t->kind != tokvar || area_varrec->stringvar != 0)
-				snerr(": Missing or wrong type area varaiable.");
-			// varaiable for thickness
-			LINK->t = LINK->t->next;
-			require(tokcomma, LINK);
-			varrec *thickness_varrec = LINK->t->UU.vp;
-			if (LINK->t->kind != tokvar || thickness_varrec->stringvar != 0)
-				snerr(": Missing or wrong type thickness variable.");
-			LINK->t = LINK->t->next;
-			require(tokrp, LINK);
-
-			free_dim_stringvar(names_varrec);
-			PhreeqcPtr->free_check_null(moles_varrec->UU.U0.arr);
-			moles_varrec->UU.U0.arr = NULL;
-
-			// Call subroutine
-			if (parse_all)
-			{
-				PhreeqcPtr->sys_tot = 0;
-				PhreeqcPtr->count_sys = 1000;
-				int count_sys = PhreeqcPtr->count_sys;
-				names_arg = (char **) PhreeqcPtr->PHRQ_calloc((size_t) (count_sys + 1), sizeof(char *));
-				if (names_arg == NULL)
-				{
-					PhreeqcPtr->malloc_error();
-#if !defined(R_SO)
-					exit(4);
-#endif
-				}
-				moles_arg = (LDBLE *) PhreeqcPtr->PHRQ_calloc((size_t) (count_sys + 1), sizeof(LDBLE));
-				if (moles_arg == NULL)
-				{
-					PhreeqcPtr->malloc_error();
-#if !defined(R_SO)
-					exit(4);
-#endif
-				}
-				names_arg[0] = NULL;
-				moles_arg[0] = 0;
-				count_species = (LDBLE) count_sys;
-				n.UU.val = 0;
-			}
-			else
-			{
-				//n.UU.val = PhreeqcPtr->system_total(elt_name, &count_species, &(names_arg),
-				//	&(types_arg), &(moles_arg));
-				n.UU.val = PhreeqcPtr->edl_species(surf_name, &count_species, &(names_arg), &(moles_arg), &area, &thickness);
-			}
-			/*
-			*  fill in varrec structures
-			*/
-			*count_varrec->UU.U0.val = count_species;
-			names_varrec->UU.U1.sarr = names_arg;
-			moles_varrec->UU.U0.arr = moles_arg;
-			*area_varrec->UU.U0.val = area;
-			*thickness_varrec->UU.U0.val = thickness;
-
-			for (i = 0; i < maxdims; i++)
-			{
-				names_varrec->dims[i] = 0;
-				moles_varrec->dims[i] = 0;
-			}
-			names_varrec->dims[0] = (long) (*count_varrec->UU.U0.val) + 1;
-			moles_varrec->dims[0] = (long) (*count_varrec->UU.U0.val) + 1;
-			names_varrec->numdims = 1;
-			moles_varrec->numdims = 1;
+			PhreeqcPtr->last_title_x = " ";
 		}
-		break;
+		n.UU.sval = PhreeqcPtr->string_duplicate(PhreeqcPtr->last_title_x.c_str());
+		while (PhreeqcPtr->replace("\t", " ", n.UU.sval));
+	}
+	break;
 
-	case toklist_s_s:
-		{
-			/* list_s_s("calcite", count, name$, moles) */
-			/* return total moles */
-			require(toklp, LINK);
-			std::string s_s_name(stringfactor(STR1, LINK));
-			cxxNameDouble composition;
-			/*
-			*  Parse arguments
-			*/
-			arg_num = -1;
-			if (LINK->t != NULL && LINK->t->kind == tokcomma)
-			{
-				LINK->t = LINK->t->next;
-				count_varrec = LINK->t->UU.vp;
-				if (LINK->t->kind != tokvar || count_varrec->stringvar != 0)
-					snerr(": Cannot find count variable");
-
-				/* return number of names of components */
-				LINK->t = LINK->t->next;
-				require(tokcomma, LINK);
-				names_varrec = LINK->t->UU.vp;
-				if (LINK->t->kind != tokvar || names_varrec->stringvar != 1)
-					snerr(": Cannot find component string variable");
-
-				/* return number of moles  of components */
-				LINK->t = LINK->t->next;
-				require(tokcomma, LINK);
-				moles_varrec = LINK->t->UU.vp;
-				if (LINK->t->kind != tokvar || moles_varrec->stringvar != 0)
-					snerr(": Cannot find moles of component variable");
-				LINK->t = LINK->t->next;
-				arg_num = 4;
-			}
-			else
-			{
-				snerr(": Expected 4 arguments for list_s_s");
-#if !defined(R_SO)
-				exit(4);
-#endif
-			}
-			require(tokrp, LINK);
-
-			if (arg_num > 1)
-			{
-				free_dim_stringvar(names_varrec);
-				if (moles_varrec)
-				{
-					PhreeqcPtr->free_check_null(moles_varrec->UU.U0.arr);
-					moles_varrec->UU.U0.arr = NULL;
-				}
-			}
-			/*
-			*  Call subroutine
-			*/
-			n.UU.val = (parse_all) ? 1 : PhreeqcPtr->list_ss(s_s_name, composition);
-
-			/*
-			*  fill in varrec structure
-			*/
-
-			if (arg_num > 1)
-			{
-				size_t count = composition.size();
-				*count_varrec->UU.U0.val = (LDBLE) count;
-				/*
-				* malloc space
-				*/
-				names_varrec->UU.U1.sarr = (char **) PhreeqcPtr->PHRQ_malloc((count + 1) * sizeof(char *));
-				if (names_varrec->UU.U1.sarr == NULL)
-				{
-					PhreeqcPtr->malloc_error();
-#if !defined(R_SO)
-					exit(4);
-#endif
-				}
-				moles_varrec->UU.U0.arr = (LDBLE *) PhreeqcPtr->PHRQ_malloc((count + 1) * sizeof(LDBLE));
-				if (moles_varrec->UU.U0.arr == NULL)
-				{
-					PhreeqcPtr->malloc_error();
-#if !defined(R_SO)
-					exit(4);
-#endif
-				}
-
-				// first position not used
-				names_varrec->UU.U1.sarr[0] = NULL;
-				moles_varrec->UU.U0.arr[0] = 0;
-
-				// set dims for Basic array
-				for (i = 0; i < maxdims; i++)
-				{
-					names_varrec->dims[i] = 0;
-					moles_varrec->dims[i] = 0;
-				}
-				// set dims for first dimension and number of dims
-				names_varrec->dims[0] = (long) (count + 1);
-				moles_varrec->dims[0] = (long) (count + 1);
-				names_varrec->numdims = 1;
-				moles_varrec->numdims = 1;
-
-				// fill in arrays
-				i = 1;
-				std::vector< std::pair<std::string, LDBLE> > sort_comp = composition.sort_second();
-				size_t j;
-				for (j = 0; j != sort_comp.size(); j++)
-				{
-					names_varrec->UU.U1.sarr[i] = PhreeqcPtr->string_duplicate(sort_comp[j].first.c_str());
-					moles_varrec->UU.U0.arr[i] = sort_comp[j].second;
-					i++;
-				}
-
-			}
-			break;
-		}
-
-	case tokkinetics_formula:
-	case tokkinetics_formula_:
-		{
-			require(toklp, LINK);
-			std::string kinetics_name(stringfactor(STR1, LINK));
-			varrec *elts_varrec = NULL, *coef_varrec = NULL;
-			cxxNameDouble stoichiometry;
-			/*
-			*  Parse arguments
-			*/
-			if (LINK->t != NULL && LINK->t->kind == tokcomma)
-			{
-				/* kinetics_formula("calcite", count, elt, coef) */
-				/* return formula */
-				/*int c; */
-				/*  struct varrec *count_varrec, *names_varrec, *types_varrec, *moles_varrec; */
-				/*  struct varrec *count_varrec, *elt_varrec, *coef_varrec; */
-				/* return number of species */
-				LINK->t = LINK->t->next;
-				count_varrec = LINK->t->UU.vp;
-				if (LINK->t->kind != tokvar || count_varrec->stringvar != 0)
-					snerr(": Cannot find count variable");
-
-				/* return number of names of elements */
-				LINK->t = LINK->t->next;
-				require(tokcomma, LINK);
-				elts_varrec = LINK->t->UU.vp;
-				if (LINK->t->kind != tokvar || elts_varrec->stringvar != 1)
-					snerr(": Cannot find element string variable");
-
-				/* return coefficients of species */
-				LINK->t = LINK->t->next;
-				require(tokcomma, LINK);
-				coef_varrec = LINK->t->UU.vp;
-				if (LINK->t->kind != tokvar || coef_varrec->stringvar != 0)
-					snerr(": Cannot find coefficient variable");
-				LINK->t = LINK->t->next;
-				arg_num = 4;
-			}
-			else
-			{
-				arg_num = 1;
-			}
-			require(tokrp, LINK);
-
-			if (arg_num > 1)
-			{
-				free_dim_stringvar(elts_varrec);
-				PhreeqcPtr->free_check_null(coef_varrec->UU.U0.arr);
-				coef_varrec->UU.U0.arr = NULL;
-			}
-			/*
-			*  Call subroutine
-			*/
-			std::string form = PhreeqcPtr->kinetics_formula(kinetics_name, stoichiometry);
-
-			// put formula as return value
-			n.stringval = true;
-			n.UU.sval = PhreeqcPtr->string_duplicate(form.c_str());
-
-			/*
-			*  fill in varrec structure
-			*/
-
-			if (arg_num > 1)
-			{
-				size_t count = stoichiometry.size();
-				*count_varrec->UU.U0.val = (LDBLE) count;
-				/*
-				* malloc space
-				*/
-				elts_varrec->UU.U1.sarr = (char **) PhreeqcPtr->PHRQ_malloc((count + 1) * sizeof(char *));
-				if (elts_varrec->UU.U1.sarr == NULL)
-					PhreeqcPtr->malloc_error();
-				coef_varrec->UU.U0.arr = (LDBLE *) PhreeqcPtr->PHRQ_malloc((count + 1) * sizeof(LDBLE));
-				if (coef_varrec->UU.U0.arr == NULL)
-					PhreeqcPtr->malloc_error();
-
-				// first position not used
-				elts_varrec->UU.U1.sarr[0] = NULL;
-				coef_varrec->UU.U0.arr[0] = 0;
-
-				// set dims for Basic array
-				for (i = 0; i < maxdims; i++)
-				{
-					elts_varrec->dims[i] = 0;
-					coef_varrec->dims[i] = 0;
-				}
-				// set dims for first dimension and number of dims
-				elts_varrec->dims[0] = (long) (count + 1);
-				coef_varrec->dims[0] = (long) (count + 1);
-				elts_varrec->numdims = 1;
-				coef_varrec->numdims = 1;
-
-				// fill in arrays
-				i = 1;
-				for (cxxNameDouble::iterator it = stoichiometry.begin(); it != stoichiometry.end(); it++)
-				{
-					elts_varrec->UU.U1.sarr[i] = PhreeqcPtr->string_duplicate((it->first).c_str());
-					coef_varrec->UU.U0.arr[i] = it->second;
-					i++;
-				}
-
-			}
-			break;
-		}
-	case tokphase_formula:
-	case tokphase_formula_:
-		{
-			require(toklp, LINK);
-			std::string phase_name(stringfactor(STR1, LINK));
-			varrec *elts_varrec = NULL, *coef_varrec = NULL;
-			cxxNameDouble stoichiometry;
-			/*
-			*  Parse arguments
-			*/
-			if (LINK->t != NULL && LINK->t->kind == tokcomma)
-			{
-				/* phase_formula("calcite", count, elt, coef) */
-				/* return formula */
-				/*int c; */
-				/*  struct varrec *count_varrec, *names_varrec, *types_varrec, *moles_varrec; */
-				/*  struct varrec *count_varrec, *elt_varrec, *coef_varrec; */
-				/* return number of species */
-				LINK->t = LINK->t->next;
-				count_varrec = LINK->t->UU.vp;
-				if (LINK->t->kind != tokvar || count_varrec->stringvar != 0)
-					snerr(": Cannot find count variable");
-
-				/* return number of names of species */
-				LINK->t = LINK->t->next;
-				require(tokcomma, LINK);
-				elts_varrec = LINK->t->UU.vp;
-				if (LINK->t->kind != tokvar || elts_varrec->stringvar != 1)
-					snerr(": Cannot find element string variable");
-
-				/* return coefficients of species */
-				LINK->t = LINK->t->next;
-				require(tokcomma, LINK);
-				coef_varrec = LINK->t->UU.vp;
-				if (LINK->t->kind != tokvar || coef_varrec->stringvar != 0)
-					snerr(": Cannot find coefficient variable");
-				LINK->t = LINK->t->next;
-				arg_num = 4;
-			}
-			else
-			{
-				arg_num = 1;
-			}
-			require(tokrp, LINK);
-
-			if (arg_num > 1)
-			{
-				free_dim_stringvar(elts_varrec);
-				PhreeqcPtr->free_check_null(coef_varrec->UU.U0.arr);
-				coef_varrec->UU.U0.arr = NULL;
-			}
-			/*
-			*  Call subroutine
-			*/
-			std::string form = PhreeqcPtr->phase_formula(phase_name, stoichiometry);
-
-			// put formula as return value
-			n.stringval = true;
-			n.UU.sval = PhreeqcPtr->string_duplicate(form.c_str());
-
-			/*
-			*  fill in varrec structure
-			*/
-
-			if (arg_num > 1)
-			{
-				size_t count = stoichiometry.size();
-				*count_varrec->UU.U0.val = (LDBLE) count;
-				/*
-				* malloc space
-				*/
-				elts_varrec->UU.U1.sarr = (char **) PhreeqcPtr->PHRQ_malloc((count + 1) * sizeof(char *));
-				if (elts_varrec->UU.U1.sarr == NULL)
-					PhreeqcPtr->malloc_error();
-				coef_varrec->UU.U0.arr = (LDBLE *) PhreeqcPtr->PHRQ_malloc((count + 1) * sizeof(LDBLE));
-				if (coef_varrec->UU.U0.arr == NULL)
-					PhreeqcPtr->malloc_error();
-
-				// first position not used
-				elts_varrec->UU.U1.sarr[0] = NULL;
-				coef_varrec->UU.U0.arr[0] = 0;
-
-				// set dims for Basic array
-				for (i = 0; i < maxdims; i++)
-				{
-					elts_varrec->dims[i] = 0;
-					coef_varrec->dims[i] = 0;
-				}
-				// set dims for first dimension and number of dims
-				elts_varrec->dims[0] = (long) (count + 1);
-				coef_varrec->dims[0] = (long) (count + 1);
-				elts_varrec->numdims = 1;
-				coef_varrec->numdims = 1;
-
-				// fill in arrays
-				i = 1;
-				for (cxxNameDouble::iterator it = stoichiometry.begin(); it != stoichiometry.end(); it++)
-				{
-					elts_varrec->UU.U1.sarr[i] = PhreeqcPtr->string_duplicate((it->first).c_str());
-					coef_varrec->UU.U0.arr[i] = it->second;
-					i++;
-				}
-
-			}
-			break;
-		}
-	case tokspecies_formula:
-	case tokspecies_formula_:
-		{
-			require(toklp, LINK);
-			std::string species_name(stringfactor(STR1, LINK));
-			varrec *elts_varrec = NULL, *coef_varrec = NULL;
-			cxxNameDouble stoichiometry;
-			/*
-			*  Parse arguments
-			*/
-			require(tokcomma, LINK);
-
-			count_varrec = LINK->t->UU.vp;
-			if (LINK->t->kind != tokvar || count_varrec->stringvar != 0)
-				snerr(": Cannot find count variable");
-
-			/* return number of names of species */
-			LINK->t = LINK->t->next;
-			require(tokcomma, LINK);
-			elts_varrec = LINK->t->UU.vp;
-			if (LINK->t->kind != tokvar || elts_varrec->stringvar != 1)
-				snerr(": Cannot find element string variable");
-
-			/* return coefficients of species */
-			LINK->t = LINK->t->next;
-			require(tokcomma, LINK);
-			coef_varrec = LINK->t->UU.vp;
-			if (LINK->t->kind != tokvar || coef_varrec->stringvar != 0)
-				snerr(": Cannot find coefficient variable");
-			LINK->t = LINK->t->next;
-
-			require(tokrp, LINK);
-
-			free_dim_stringvar(elts_varrec);
-			PhreeqcPtr->free_check_null(coef_varrec->UU.U0.arr);
-			coef_varrec->UU.U0.arr = NULL;
-			/*
-			*  Call subroutine
-			*/
-			std::string type = PhreeqcPtr->species_formula(species_name, stoichiometry);
-
-			// put type as return value
-			n.stringval = true;
-			n.UU.sval = PhreeqcPtr->string_duplicate(type.c_str());
-
-			/*
-			*  fill in varrec structure
-			*/
-
-			size_t count = stoichiometry.size();
-			*count_varrec->UU.U0.val = (LDBLE) count;
-			/*
-			* malloc space
-			*/
-			elts_varrec->UU.U1.sarr = (char **) PhreeqcPtr->PHRQ_malloc((count + 1) * sizeof(char *));
-			if (elts_varrec->UU.U1.sarr == NULL)
-			{
-				PhreeqcPtr->malloc_error();
-#if !defined(R_SO)
-				exit(4);
-#endif
-			}
-			coef_varrec->UU.U0.arr = (LDBLE *) PhreeqcPtr->PHRQ_malloc((count + 1) * sizeof(LDBLE));
-			if (coef_varrec->UU.U0.arr == NULL)
-			{
-				PhreeqcPtr->malloc_error();
-#if !defined(R_SO)
-				exit(4);
-#endif
-			}
-
-			// first position not used
-			elts_varrec->UU.U1.sarr[0] = NULL;
-			coef_varrec->UU.U0.arr[0] = 0;
-
-			// set dims for Basic array
-			for (i = 0; i < maxdims; i++)
-			{
-				elts_varrec->dims[i] = 0;
-				coef_varrec->dims[i] = 0;
-			}
-			// set dims for first dimension and number of dims
-			elts_varrec->dims[0] = (long) (count + 1);
-			coef_varrec->dims[0] = (long) (count + 1);
-			elts_varrec->numdims = 1;
-			coef_varrec->numdims = 1;
-
-			// fill in arrays
-			i = 1;
-			for (cxxNameDouble::iterator it = stoichiometry.begin(); it != stoichiometry.end(); it++)
-			{
-				elts_varrec->UU.U1.sarr[i] = PhreeqcPtr->string_duplicate((it->first).c_str());
-				coef_varrec->UU.U0.arr[i] = it->second;
-				i++;
-			}
-
-			break;
-		}
-	case tokrxn:
-		if (PhreeqcPtr->state == REACTION || 
-			PhreeqcPtr->state == ADVECTION ||
-			PhreeqcPtr->state == TRANSPORT)
-		{
-			n.UU.val = PhreeqcPtr->step_x;
-		}
-		else
-		{
-			n.UU.val = 0.0;
-		}
-		break;
-
-	case tokdist:
-		if (PhreeqcPtr->state == PHAST)
-		{
-			n.UU.val = 0;
-		}
-		else if (PhreeqcPtr->state == TRANSPORT)
-		{
-			n.UU.val = (parse_all) ? 1 : PhreeqcPtr->cell_data[PhreeqcPtr->cell].mid_cell_x;
-		}
-		else if (PhreeqcPtr->state == ADVECTION)
-		{
-			n.UU.val = (parse_all) ? 1 : (LDBLE) PhreeqcPtr->use.Get_n_solution_user();
-		}
-		else
-		{
-			n.UU.val = 0;
-		}
-		break;
-
-	case tokmol:
-		{
-			const char * str = stringfactor(STR1, LINK);
-			n.UU.val = (parse_all) ? 1 : PhreeqcPtr->molality(str);
-		}
-		break;
-
-	case tokla:
-		{
-			const char * str = stringfactor(STR1, LINK);
-			n.UU.val = (parse_all) ? 1 : PhreeqcPtr->log_activity(str);
-		}
-		break;
-
-	case toklm:
-		{
-			const char * str = stringfactor(STR1, LINK);
-			n.UU.val = (parse_all) ? 1 : PhreeqcPtr->log_molality(str);
-		}
-		break;
-
-	case toksr:
-		{
-			const char * str = stringfactor(STR1, LINK);
-			n.UU.val = (parse_all) ? 1 : PhreeqcPtr->saturation_ratio(str);
-		}
-		break;
-
-	case tokstep_no:
-		if (PhreeqcPtr->state == PHAST)
-		{
-			n.UU.val = 0;
-		}
-		else if (PhreeqcPtr->state == TRANSPORT)
-		{
-			n.UU.val = PhreeqcPtr->transport_step;
-		}
-		else if (PhreeqcPtr->state == ADVECTION)
-		{
-			n.UU.val = PhreeqcPtr->advection_step;
-		}
-		else if (PhreeqcPtr->state == REACTION)
-		{
-			n.UU.val = PhreeqcPtr->reaction_step;
-		}
-		else
-		{
-			n.UU.val = 0;
-		}
-		break;
-
-	case tokcell_no:
-		if (parse_all)
-		{
-			n.UU.val = 1;
-			break;
-		}
-		n.UU.val = PhreeqcPtr->solution_number();
-#ifdef SKIP
-		if (PhreeqcPtr->state == TRANSPORT)
-		{
-			n.UU.val = PhreeqcPtr->cell_no;
-		}
-		else if (PhreeqcPtr->state == PHAST)
-		{
-			n.UU.val = PhreeqcPtr->cell_no;
-		}
-		else if (PhreeqcPtr->state == ADVECTION)
-		{
-			n.UU.val = PhreeqcPtr->cell_no;
-		}
-		else if (PhreeqcPtr->state < REACTION)
-		{
-			n.UU.val = PhreeqcPtr->use.Get_solution_ptr()->Get_n_user();
-		}
-		else
-		{
-			if (PhreeqcPtr->use.Get_mix_in())
-			{
-				n.UU.val = PhreeqcPtr->use.Get_n_mix_user();
-			}
-			else
-			{
-				n.UU.val = PhreeqcPtr->use.Get_n_solution_user();
-			}
-		}
-#endif
-		break;
-
-	case toksim_no:
-		n.UU.val = (parse_all) ? 1 : PhreeqcPtr->simulation;
-		break;
-
-	case tokget:
-		require(toklp, LINK);
-
-		s_v.count_subscripts = 0;
-		/* get first subscript */
-		if (LINK->t != NULL && LINK->t->kind != tokrp)
-		{
-			i = intexpr(LINK);
-			if (s_v.subscripts == NULL)
-			{
-				s_v.subscripts = (int *) PhreeqcPtr->PHRQ_malloc(sizeof(int));
-				if (s_v.subscripts == NULL)
-					PhreeqcPtr->malloc_error();
-			}
-			s_v.subscripts =
-				(int *) PhreeqcPtr->PHRQ_realloc(s_v.subscripts,
-									 (size_t) (s_v.count_subscripts +
-											   1) * sizeof(int));
-			if (s_v.subscripts == NULL)
-				PhreeqcPtr->malloc_error();
-			s_v.subscripts[s_v.count_subscripts] = i;
-			s_v.count_subscripts++;
-		}
-
-		/* get other subscripts */
-		for (;;)
-		{
-			if (LINK->t != NULL && LINK->t->kind == tokcomma)
-			{
-				LINK->t = LINK->t->next;
-				j = intexpr(LINK);
-				if (s_v.subscripts == NULL)
-				{
-					s_v.subscripts = (int *) PhreeqcPtr->PHRQ_malloc(sizeof(int));
-					if (s_v.subscripts == NULL)
-						PhreeqcPtr->malloc_error();
-				}
-				s_v.subscripts =
-					(int *) PhreeqcPtr->PHRQ_realloc(s_v.subscripts,
-										 (size_t) (s_v.count_subscripts +
-												   1) * sizeof(int));
-				if (s_v.subscripts == NULL)
-					PhreeqcPtr->malloc_error();
-				s_v.subscripts[s_v.count_subscripts] = j;
-				s_v.count_subscripts++;
-			}
-			else
-			{
-				/* get right parentheses */
-				require(tokrp, LINK);
-				break;
-			}
-		}
-		s_v_ptr = (parse_all) ? NULL : PhreeqcPtr->save_values_bsearch(&s_v, &k);
-		if (s_v_ptr == NULL)
-		{
-			n.UU.val = (parse_all) ? 1 : 0;
-		}
-		else
-		{
-			n.UU.val = s_v_ptr->value;
-		}
-		break;
-
-	case tokexists:
-		require(toklp, LINK);
-
-		s_v.count_subscripts = 0;
-		/* get first subscript */
-		if (LINK->t != NULL && LINK->t->kind != tokrp)
-		{
-			i = intexpr(LINK);
-			if (s_v.subscripts == NULL)
-			{
-				s_v.subscripts = (int *) PhreeqcPtr->PHRQ_malloc(sizeof(int));
-				if (s_v.subscripts == NULL)
-					PhreeqcPtr->malloc_error();
-			}
-			s_v.subscripts =
-				(int *) PhreeqcPtr->PHRQ_realloc(s_v.subscripts,
-									 (size_t) (s_v.count_subscripts +
-											   1) * sizeof(int));
-			if (s_v.subscripts == NULL)
-			{
-				PhreeqcPtr->malloc_error();
-			}
-			else
-			{
-				s_v.subscripts[s_v.count_subscripts] = i;
-				s_v.count_subscripts++;
-			}
-		}
-
-		/* get other subscripts */
-		for (;;)
-		{
-			if (LINK->t != NULL && LINK->t->kind == tokcomma)
-			{
-				LINK->t = LINK->t->next;
-				j = intexpr(LINK);
-				if (s_v.subscripts == NULL)
-				{
-					s_v.subscripts = (int *) PhreeqcPtr->PHRQ_malloc(sizeof(int));
-					if (s_v.subscripts == NULL)
-						PhreeqcPtr->malloc_error();
-				}
-				s_v.subscripts =
-					(int *) PhreeqcPtr->PHRQ_realloc(s_v.subscripts,
-										 (size_t) (s_v.count_subscripts +
-												   1) * sizeof(int));
-				if (s_v.subscripts == NULL)
-				{
-					PhreeqcPtr->malloc_error();
-				}
-				else
-				{
-					s_v.subscripts[s_v.count_subscripts] = j;
-					s_v.count_subscripts++;
-				}
-			}
-			else
-			{
-				/* get right parentheses */
-				require(tokrp, LINK);
-				break;
-			}
-		}
-		if (parse_all)
-		{
-			n.UU.val = 1;
-		}
-		else
-		{
-			s_v_ptr = PhreeqcPtr->save_values_bsearch(&s_v, &k);
-			if (s_v_ptr == NULL)
-			{
-				n.UU.val = 0;
-			}
-			else
-			{
-				n.UU.val = 1;
-			}
-		}
-		break;
-
-	case tokcharge_balance:
-		n.UU.val = (parse_all) ? 1 : PhreeqcPtr->cb_x;
-		break;
-
-	case tokpercent_error:
-		n.UU.val = (parse_all) ? 1 : 100 * PhreeqcPtr->cb_x / PhreeqcPtr->total_ions_x;
-		break;
-
-	case toksi:
-		{
-			const char * str = stringfactor(STR1, LINK);
-			if (parse_all)
-			{
-				n.UU.val = 1;
-			}
-			else
-			{
-				PhreeqcPtr->saturation_index(str, &l_dummy, &n.UU.val);
-			}
-		}
-		break;
+	case toktk:
+	{
+		n.UU.val = PhreeqcPtr->tc_x + 273.15;
+	}
+	break;
 
 	case toktot:
+	{
+		const char* str = stringfactor(STR1, LINK);
+		n.UU.val = (parse_all) ? 1 : PhreeqcPtr->total(str);
+	}
+	break;
+
+	case toktotal_time:
+	{
+		if (!PhreeqcPtr->use.Get_kinetics_in())
 		{
-			const char * str = stringfactor(STR1, LINK);
-			n.UU.val = (parse_all) ? 1 : PhreeqcPtr->total(str);
+			if (PhreeqcPtr->state == PHAST)
+			{
+				n.UU.val = PhreeqcPtr->rate_sim_time_end;
+			}
+			else if (PhreeqcPtr->state == TRANSPORT)
+			{
+				n.UU.val = PhreeqcPtr->initial_total_time + PhreeqcPtr->transport_step * PhreeqcPtr->timest;
+			}
+			else if (PhreeqcPtr->state == ADVECTION)
+			{
+				n.UU.val =
+					PhreeqcPtr->initial_total_time + PhreeqcPtr->advection_step * PhreeqcPtr->advection_kin_time;
+			}
+			else
+			{
+				n.UU.val = 0;
+			}
 		}
-		break;
+		else
+		{
+			n.UU.val = PhreeqcPtr->initial_total_time + PhreeqcPtr->rate_sim_time;
+		}
+	}
+	break;
 
 	case toktotmole:
 	case toktotmol:
 	case toktotmoles:
-		{
-			const char * str = stringfactor(STR1, LINK);
-			n.UU.val = (parse_all) ? 1 : PhreeqcPtr->total_mole(str);
-		}
-		break;
+	{
+		const char* str = stringfactor(STR1, LINK);
+		n.UU.val = (parse_all) ? 1 : PhreeqcPtr->total_mole(str);
+	}
+	break;
 
-	case tokcell_pore_volume:
+	case toktrim:
+	{
+		n.stringval = true;
+		require(toklp, LINK);
+		string1 = stringfactor(STR1, LINK);
+		require(tokrp, LINK);
+		STR1 = trim(STR1);
+		n.UU.sval = PhreeqcPtr->string_duplicate(STR1.c_str());
+	}
+	break;
+
+	case tokviscos:
+	{
+		n.UU.val = (parse_all) ? 1 : PhreeqcPtr->viscos;
+	}
+	break;
+
+	case tokviscos_0:
+	{
+		n.UU.val = (parse_all) ? 1 : PhreeqcPtr->viscos_0;
+	}
+	break;
+
+	case tokvm:
+	{
+		const char* str = stringfactor(STR1, LINK);
+		n.UU.val = (parse_all) ? 1 : PhreeqcPtr->aqueous_vm(str);
+	}
+	break;
+	/*
+	* End of PHREEQC functions
+	*/
+	case toksa_declercq: // Undocumented function
+	{
+		double type, sa, d, m, m0, gfw;
+
+		// left parenthesis
+		require(toklp, LINK);
+
+		// first double arugument, type
+		type = realfactor(LINK);
+		require(tokcomma, LINK);
+
+		// second double arugument, Sa
+		sa = realfactor(LINK);
+		require(tokcomma, LINK);
+
+		// third double arugument, Sa
+		d = realfactor(LINK);
+		require(tokcomma, LINK);
+
+		// fourth double arugument, m
+		m = realfactor(LINK);
+		require(tokcomma, LINK);
+
+		// fifth double arugument, m0
+		m0 = realfactor(LINK);
+		require(tokcomma, LINK);
+
+		// sixth double arugument, gfw
+		gfw = realfactor(LINK);
+		require(tokrp, LINK);
+
+		n.UU.val = (parse_all) ? 1 : PhreeqcPtr->sa_declercq(type, sa, d, m, m0, gfw);
+	}
+	break;
+
+	case tokcallback: // PHAST function
+	{
+		double x1, x2;
+		char* str;
+
+		// left parenthesis
+		require(toklp, LINK);
+
+		// first double arugument
+		x1 = realfactor(LINK);
+		require(tokcomma, LINK);
+
+		// second double arugument
+		x2 = realfactor(LINK);
+		require(tokcomma, LINK);
+
+		// string arugument
+		str = strexpr(LINK);
+
+		require(tokrp, LINK);
+
+		// call callback Basic function
+
+		n.UU.val = (parse_all) ? 1 : PhreeqcPtr->basic_callback(x1, x2, str);
+		PhreeqcPtr->PHRQ_free(str);
+	}
+	break;
+
+	case tokcell_pore_volume: // PHAST function
 	case tokporevolume:
-		{
-			double x1 = (double) PhreeqcPtr->solution_number();
-			n.UU.val = (parse_all) ? 1 : PhreeqcPtr->basic_callback(x1, x1, "cell_pore_volume");
-		}
-		break;
+	{
+		double x1 = (double)PhreeqcPtr->solution_number();
+		n.UU.val = (parse_all) ? 1 : PhreeqcPtr->basic_callback(x1, x1, "cell_pore_volume");
+	}
+	break;
 
-/* VP : Density Start */
-	case tokrho:
-		n.UU.val = (parse_all) ? 1 : PhreeqcPtr->calc_dens();
-		break;
-	case tokrho_0:
-		n.UU.val = (parse_all) ? 1 : PhreeqcPtr->rho_0;
-		break;
-/* VP: Density End */
-	case tokcell_volume:
-		{
-			double x1 = (double) PhreeqcPtr->solution_number();
-			n.UU.val = (parse_all) ? 1 : PhreeqcPtr->basic_callback(x1, x1, "cell_volume");
-		}
-		break;
-	case tokcell_porosity:
-		{
-			double x1 = (double) PhreeqcPtr->solution_number();
-			n.UU.val = (parse_all) ? 1 : PhreeqcPtr->basic_callback(x1, x1, "cell_porosity");
-		}
-		break;
-	case tokcell_saturation:
-		{
-			double x1 = (double) PhreeqcPtr->solution_number();
-			n.UU.val = (parse_all) ? 1 : PhreeqcPtr->basic_callback(x1, x1, "cell_saturation");
-		}
-		break;
-	case toksc:
-		n.UU.val = (parse_all) ? 1 : PhreeqcPtr->calc_SC();
-		break;
-	case tokpr_p:
-		n.UU.val = (parse_all) ? 1 : PhreeqcPtr->pr_pressure(stringfactor(STR1, LINK));
-		break;
-	case tokpressure:
-		n.UU.val = PhreeqcPtr->pressure();
-		break;
-	case tokpr_phi:
-		n.UU.val = (parse_all) ? 1 : PhreeqcPtr->pr_phi(stringfactor(STR1, LINK));
-		break;
- 	case tokgas_p:
- 		n.UU.val = (parse_all) ? 1 : PhreeqcPtr->find_gas_p();
- 		break;
-  	case tokgas_vm:
- 		n.UU.val = (parse_all) ? 1 : PhreeqcPtr->find_gas_vm();
- 		break;
-	case tokeps_r:
-		n.UU.val = PhreeqcPtr->eps_r;
-		break;
-	case tokaphi:
-		n.UU.val = PhreeqcPtr->A0;
-		break;
-	case tokdh_a:
-		n.UU.val = PhreeqcPtr->DH_A;
-		break;
-	case tokdh_b:
-		n.UU.val = PhreeqcPtr->DH_B;
-		break;
-	case tokdh_av:
-		n.UU.val = PhreeqcPtr->DH_Av;
-		break;
-	case tokqbrn:
-		n.UU.val = PhreeqcPtr->QBrn;
-		break;
-	case tokkappa:
-		n.UU.val = PhreeqcPtr->kappa_0;
-		break;
-  	case tokgfw:
-		{
-			const char * str = stringfactor(STR1, LINK);
-			LDBLE gfw;
-			PhreeqcPtr->compute_gfw(str, &gfw);
- 			n.UU.val = (parse_all) ? 1 : gfw;
-		}
- 		break;
-  	case toksoln_vol:
- 		n.UU.val = (parse_all) ? 1 : PhreeqcPtr->calc_solution_volume();
- 		break;
-  	case tokvm:
-		{
-			const char * str = stringfactor(STR1, LINK);
- 			n.UU.val = (parse_all) ? 1 : PhreeqcPtr->aqueous_vm(str);
-		}
- 		break;
-  	case tokphase_vm:
-		{
-			const char * str = stringfactor(STR1, LINK);
- 			n.UU.val = (parse_all) ? 1 : PhreeqcPtr->phase_vm(str);
-		}
- 		break;
-  	case tokviscos:
-		{
- 			n.UU.val = (parse_all) ? 1 : PhreeqcPtr->viscos;
-		}
- 		break;
-  	case tokviscos_0:
-		{
- 			n.UU.val = (parse_all) ? 1 : PhreeqcPtr->viscos_0;
-		}
- 		break;
-	case tokcurrent_a:
-		//n.UU.val = (parse_all) ? 1 : PhreeqcPtr->current_x;
-		n.UU.val = (parse_all) ? 1 : PhreeqcPtr->current_A;
-		break;
-	case tokpot_v:
-		n.UU.val = (parse_all) ? 1 : PhreeqcPtr->use.Get_solution_ptr()->Get_potV();
-		break;
-	case tokt_sc:
-		{
-			const char * str = stringfactor(STR1, LINK);
-			n.UU.val = (parse_all) ? 1 : PhreeqcPtr->calc_t_sc(str);
-		}
-		break;
+	case tokcell_porosity: // PHAST function
+	{
+		double x1 = (double)PhreeqcPtr->solution_number();
+		n.UU.val = (parse_all) ? 1 : PhreeqcPtr->basic_callback(x1, x1, "cell_porosity");
+	}
+	break;
+
+	case tokcell_saturation: // PHAST function
+	{
+		double x1 = (double)PhreeqcPtr->solution_number();
+		n.UU.val = (parse_all) ? 1 : PhreeqcPtr->basic_callback(x1, x1, "cell_saturation");
+	}
+	break;
+
+	case tokcell_volume: // PHAST function
+	{
+		double x1 = (double)PhreeqcPtr->solution_number();
+		n.UU.val = (parse_all) ? 1 : PhreeqcPtr->basic_callback(x1, x1, "cell_volume");
+	}
+	break;
+
+	case toktransport_cell_no:  // PHAST function
+	{
+		double x1 = (double)PhreeqcPtr->solution_number();
+		n.UU.val = (parse_all) ? 1 : PhreeqcPtr->basic_callback(x1, x1, "transport_cell_no");
+	}
+	break;
+
+	case tokvelocity_x: // PHAST function
+	{
+		double x1 = (double)PhreeqcPtr->solution_number();
+		n.UU.val = (parse_all) ? 1 : PhreeqcPtr->basic_callback(x1, x1, "velocity_x");
+	}
+	break;
+
+	case tokvelocity_y: // PHAST function
+	{
+		double x1 = (double)PhreeqcPtr->solution_number();
+		n.UU.val = (parse_all) ? 1 : PhreeqcPtr->basic_callback(x1, x1, "velocity_y");
+	}
+	break;
+
+	case tokvelocity_z: // PHAST function
+	{
+		double x1 = (double)PhreeqcPtr->solution_number();
+		n.UU.val = (parse_all) ? 1 : PhreeqcPtr->basic_callback(x1, x1, "velocity_z");
+	}
+	break;
 
 	case toklog10:
+	{
+		LDBLE t = realfactor(LINK);
 		{
-			LDBLE t = realfactor(LINK);
-			//if (t > 0.0)
-			{
-				n.UU.val = log10(t);
-			}
-			//else
-			//{
-			//	n.UU.val = 0;
-			//}
+			n.UU.val = log10(t);
 		}
-		break;
+	}
+	break;
+
 	case toksin:
+	{
 		n.UU.val = sin(realfactor(LINK));
-		break;
+	}
+	break;
 
 	case tokcos:
+	{
 		n.UU.val = cos(realfactor(LINK));
-		break;
+	}
+	break;
 
 	case toktan:
+	{
 		n.UU.val = realfactor(LINK);
 		n.UU.val = sin(n.UU.val) / cos(n.UU.val);
-		break;
+	}
+	break;
 
 	case tokarctan:
+	{
 		n.UU.val = atan(realfactor(LINK));
-		break;
+	}
+	break;
 
 	case toklog:
+	{
 		n.UU.val = log(realfactor(LINK));
-		break;
+	}
+	break;
 
 	case tokexp:
+	{
 		n.UU.val = exp(realfactor(LINK));
-		break;
+	}
+	break;
 
 	case tokabs:
+	{
 		n.UU.val = fabs(realfactor(LINK));
-		break;
+	}
+	break;
 
 	case toksgn:
+	{
 		n.UU.val = realfactor(LINK);
-		n.UU.val = (n.UU.val > 0) - (n.UU.val < 0);
-		break;
+		n.UU.val = (double)(n.UU.val > 0) - (double)(n.UU.val < 0);
+	}
+	break;
 
 	case tokstr_:
 		n.stringval = true;
@@ -3765,234 +4195,6 @@ factor(struct LOC_exec * LINK)
 			PhreeqcPtr->malloc_error();
 		numtostr(n.UU.sval, realfactor(LINK));
 		break;
-
-	case tokstr_f_:
-		{		
-			// left parenthesis
-			require(toklp, LINK);
-
-			// set number
-			LDBLE nmbr;
-			nmbr = realexpr(LINK);	
-
-			// set total length
-			require(tokcomma, LINK);
-			int length = (int) realexpr(LINK);
-
-			// set total length
-			require(tokcomma, LINK);
-			int width = (int) realexpr(LINK);
-
-			// right parenthesis
-			require(tokrp, LINK);
-
-			// Make work space
-			int max_length = length < 256 ? 256 : length;
-			char *token = (char *) PhreeqcPtr->PHRQ_calloc(size_t (max_length + 1), sizeof(char));
-			if (token == NULL) PhreeqcPtr->malloc_error();
-
-			std::string std_num;
-			{
-				sprintf(token, "%*.*f", length, width, nmbr);
-				std_num = token;
-			}
-
-			// set function value
-			n.UU.sval = (char *) PhreeqcPtr->PHRQ_calloc(std_num.size() + 2, sizeof(char));
-			if (n.UU.sval == NULL)
-				PhreeqcPtr->malloc_error();
-			strcpy(n.UU.sval, std_num.c_str());
-			n.stringval = true;	
-
-			// free work space
-			PhreeqcPtr->free_check_null(token);
-		}
-		break;
-
-	case tokstr_e_:
-		{		
-			// left parenthesis
-			require(toklp, LINK);
-
-			// set number
-			LDBLE nmbr;
-			nmbr = realexpr(LINK);	
-
-			// set total length
-			require(tokcomma, LINK);
-			int length = (int) realexpr(LINK);
-
-			// set total length
-			require(tokcomma, LINK);
-			int width = (int) realexpr(LINK);
-
-			// right parenthesis
-			require(tokrp, LINK);
-
-			// Make work space
-			int max_length = length < 256 ? 256 : length;
-			char *token = (char *) PhreeqcPtr->PHRQ_calloc(size_t (max_length + 1), sizeof(char));
-			if (token == NULL) PhreeqcPtr->malloc_error();
-
-			std::string std_num;
-			{
-				sprintf(token, "%*.*e", length, width, nmbr);
-				std_num = token;
-			}
-
-			// set function value
-			n.UU.sval = (char *) PhreeqcPtr->PHRQ_calloc(std_num.size() + 2, sizeof(char));
-			if (n.UU.sval == NULL)
-				PhreeqcPtr->malloc_error();
-			strcpy(n.UU.sval, std_num.c_str());
-			n.stringval = true;	
-
-			// free work space
-			PhreeqcPtr->free_check_null(token);
-		}
-		break;
-	case tokeq_frac:
-	case tokequiv_frac:
-		{			
-			// left parenthesis
-			require(toklp, LINK);
-
-			// species name
-			std::string species_name(stringfactor(STR1, LINK));
-
-			require(tokcomma, LINK);
-
-			// equivalents
-			count_varrec = LINK->t->UU.vp;
-			if (LINK->t->kind != tokvar || count_varrec->stringvar != 0)
-				snerr(": Cannot find equivalents variable");
-
-			LINK->t = LINK->t->next;
-			require(tokcomma, LINK);
-
-			// exchange or surface element 
-			varrec *elt_varrec = NULL;
-			elt_varrec = LINK->t->UU.vp;
-			if (LINK->t->kind != tokvar || elt_varrec->stringvar != 1)
-				snerr(": Cannot find element string variable");
-			free_dim_stringvar(elt_varrec);
-			*elt_varrec->UU.U1.sval = (char *) PhreeqcPtr->free_check_null(*elt_varrec->UU.U1.sval);
-
-			// right parenthesis
-			LINK->t = LINK->t->next;
-			require(tokrp, LINK);
-
-			// Make work space
-			//int max_length = length < 256 ? 256 : length;
-			//char *token = (char *) PhreeqcPtr->PHRQ_calloc(size_t (max_length + 1), sizeof(char));
-			//if (token == NULL) PhreeqcPtr->malloc_error();
-
-			// set function value
-			LDBLE eq;
-			std::string elt_name;
-
-			// return equivalent fraction
-			n.UU.val = (parse_all) ? 1 : PhreeqcPtr->equivalent_fraction(species_name.c_str(), &eq, elt_name);
-
-			// set equivalents
-			*count_varrec->UU.U0.val = (parse_all) ? 1 : eq;
-
-			// set element name
-			size_t l = elt_name.size();
-			l = l < 256 ? 256 : l + 1;
-			char * token = (char *) PhreeqcPtr->PHRQ_malloc( l * sizeof(char));
-			strcpy(token, elt_name.c_str());
-			*elt_varrec->UU.U1.sval = token;
-		}
-		break;
-	case tokcallback:
-		{		
-			double x1, x2;
-			char * str;
-
-			// left parenthesis
-			require(toklp, LINK);
-
-			// first double arugument
-			x1 = realfactor(LINK);
-			require(tokcomma, LINK);
-
-			// second double arugument
-			x2 = realfactor(LINK);
-			require(tokcomma, LINK);
-			
-			// string arugument
-			str = strexpr(LINK);
-
-			require(tokrp, LINK);
-
-			// call callback Basic function
-
-			n.UU.val = (parse_all) ? 1 : PhreeqcPtr->basic_callback(x1, x2, str);
-
-		}
-		break;
-
-	case toksa_declercq:
-		{
-			double type, sa, d, m, m0, gfw;
-
-			// left parenthesis
-			require(toklp, LINK);
-
-			// first double arugument, type
-			type = realfactor(LINK);
-			require(tokcomma, LINK);
-
-			// second double arugument, Sa
-			sa = realfactor(LINK);
-			require(tokcomma, LINK);
-			
-			// third double arugument, Sa
-			d = realfactor(LINK);
-			require(tokcomma, LINK);
-
-			// fourth double arugument, m
-			m = realfactor(LINK);
-			require(tokcomma, LINK);
-
-			// fifth double arugument, m0
-			m0 = realfactor(LINK);
-			require(tokcomma, LINK);
-
-			// sixth double arugument, gfw
-			gfw = realfactor(LINK);
-			require(tokrp, LINK);
-
-			n.UU.val = (parse_all) ? 1 : PhreeqcPtr->sa_declercq(type, sa, d, m, m0, gfw);
-		}
-		break;
-
-	case tokdiff_c:
-		{
-			const char * str = stringfactor(STR1, LINK);
- 			n.UU.val = (parse_all) ? 1 : PhreeqcPtr->diff_c(str);
-		}
-		break;
-			
-	case toksetdiff_c:
-		{
-			double d;
-
-			require(toklp, LINK);
-
-			const char * str = stringfactor(STR1, LINK);
-			require(tokcomma, LINK);
-
-			// double arugument
-			d = realexpr(LINK);
-			require(tokrp, LINK);
-
- 			n.UU.val = (parse_all) ? 1 : PhreeqcPtr->setdiff_c(str, d);
-			
-			//PhreeqcPtr->PHRQ_free((void *) str);
-		}
-		break;
 	case tokval:
 		l_s = strfactor(LINK);
 		tok1 = LINK->t;
@@ -4016,14 +4218,6 @@ factor(struct LOC_exec * LINK)
 		n.UU.sval[0] = (char) intfactor(LINK);
 		break;
 
-	case tokeol_:
-		n.stringval = true;
-		n.UU.sval = (char *) PhreeqcPtr->PHRQ_calloc(256, sizeof(char));
-		if (n.UU.sval == NULL)
-			PhreeqcPtr->malloc_error();
-		strcpy(n.UU.sval, "\n");
-		break;
-
 	case tokasc:
 		l_s = strfactor(LINK);
 		if (*l_s == '\0')
@@ -4049,7 +4243,7 @@ factor(struct LOC_exec * LINK)
 		}
 		{
 			std::string str = n.UU.sval;
-			str = str.substr(i - 1, j);
+			str = str.substr((size_t)i - 1, (size_t)j);
 			strcpy(n.UU.sval, str.c_str());
 		}
 		require(tokrp, LINK);
@@ -4079,7 +4273,6 @@ factor(struct LOC_exec * LINK)
 		snerr(": missing \" or (");
 		break;
 	}
-	s_v.subscripts = (int *) PhreeqcPtr->free_check_null(s_v.subscripts);
 	return n;
 }
 
@@ -4388,21 +4581,6 @@ findline(long n)
 		l = l->next;
 	return l;
 }
-#ifdef SKIP
-linerec * PBasic::
-mustfindline(long n)
-{
-	linerec *l;
-
-	l = findline(n);
-	if (l == NULL) 
-	{
-		char * error_string = PhreeqcPtr->sformatf( "Undefined line %ld", n);
-		errormsg(error_string);
-	}
-	return l;
-}
-#endif
 linerec * PBasic::
 mustfindline(long n)
 {
@@ -4658,16 +4836,13 @@ void PBasic::
 cmdput(struct LOC_exec *LINK)
 {
 	int j;
-	struct save_values s_v;
-
-	s_v.count_subscripts = 0;
-	s_v.subscripts = (int *) PhreeqcPtr->PHRQ_malloc(sizeof(int));
+	std::ostringstream oss;
 
 	/* get parentheses */
 	require(toklp, LINK);
 
 	/* get first argumen */
-	s_v.value = realexpr(LINK);
+	double value = realexpr(LINK);
 
 	for (;;)
 	{
@@ -4675,14 +4850,7 @@ cmdput(struct LOC_exec *LINK)
 		{
 			LINK->t = LINK->t->next;
 			j = intexpr(LINK);
-			s_v.count_subscripts++;
-			s_v.subscripts =
-				(int *) PhreeqcPtr->PHRQ_realloc(s_v.subscripts,
-									 (size_t) s_v.count_subscripts *
-									 sizeof(int));
-			if (s_v.subscripts == NULL)
-				PhreeqcPtr->malloc_error();
-			s_v.subscripts[s_v.count_subscripts - 1] = j;
+			oss << j << ",";
 		}
 		else
 		{
@@ -4693,9 +4861,8 @@ cmdput(struct LOC_exec *LINK)
 	}
 	if (!parse_all)
 	{
-		PhreeqcPtr->save_values_store(&s_v);
+		PhreeqcPtr->save_values[oss.str()] = value;
 	}
-	s_v.subscripts = (int *) PhreeqcPtr->free_check_null(s_v.subscripts);
 }
 
 void PBasic::
@@ -4710,7 +4877,7 @@ cmdchange_por(struct LOC_exec *LINK)
 	/* get cell_no */
 	j = intexpr(LINK);
 	require(tokrp, LINK);
-	if (j > 0 && j <= PhreeqcPtr->count_cells * (1 + PhreeqcPtr->stag_data->count_stag) + 1
+	if (j > 0 && j <= PhreeqcPtr->count_cells * (1 + PhreeqcPtr->stag_data.count_stag) + 1
 		&& j != PhreeqcPtr->count_cells + 1)
 		PhreeqcPtr->cell_data[j].por = TEMP;
 }
@@ -4924,17 +5091,21 @@ cmdprint(struct LOC_exec *LINK)
 		n = expr(LINK);
 		if (n.stringval)
 		{
-/*      fputs(n.UU.sval, stdout); */
-			output_msg(PhreeqcPtr->sformatf("%s ", n.UU.sval));
-			PhreeqcPtr->PHRQ_free(n.UU.sval);
+			if (!skip_punch) {
+				/*      fputs(n.UU.sval, stdout); */
+				output_msg(PhreeqcPtr->sformatf("%s ", n.UU.sval));
+			}
+			n.UU.sval = (char*)PhreeqcPtr->free_check_null(n.UU.sval);
 		}
 		else
 /*      printf("%s ", numtostr(STR1, n.UU.val)); */
 			output_msg(PhreeqcPtr->sformatf("%s ", numtostr(STR1, n.UU.val)));
 	}
-	if (!semiflag)
+	if (!semiflag && PhreeqcPtr->Get_output_newline())
 /*    putchar('\n');*/
 		output_msg("\n");
+	PhreeqcPtr->Set_output_newline(true);
+	skip_punch = false;
 }
 
 void PBasic::
@@ -4954,46 +5125,78 @@ cmdpunch(struct LOC_exec *LINK)
 			continue;
 		}
 		n = expr(LINK);
-		bool temp_high_precision = (PhreeqcPtr->current_selected_output != NULL) ? 
-			PhreeqcPtr->current_selected_output->Get_high_precision() : 
+		bool temp_high_precision = (PhreeqcPtr->current_selected_output != NULL) ?
+			PhreeqcPtr->current_selected_output->Get_high_precision() :
 			PhreeqcPtr->high_precision;
-		if (n.stringval)
+		if (!this->skip_punch)
 		{
-/*      fputs(n.UU.sval, stdout); */
-
-			if (!temp_high_precision)
+			if (n.stringval)
 			{
-				if (strlen(n.UU.sval) <= 12)
+				/*      fputs(n.UU.sval, stdout); */
 				{
-					PhreeqcPtr->fpunchf_user(PhreeqcPtr->n_user_punch_index, "%12.12s\t", n.UU.sval);
-				}
-				else
-				{
-					PhreeqcPtr->fpunchf_user(PhreeqcPtr->n_user_punch_index, "%s\t", n.UU.sval);
+					if (!temp_high_precision)
+					{
+						if (strlen(n.UU.sval) <= 12)
+						{
+							if (punch_tab)
+							{
+								PhreeqcPtr->fpunchf_user(PhreeqcPtr->n_user_punch_index, "%12.12s\t", n.UU.sval);
+							}
+							else {
+								PhreeqcPtr->fpunchf_user(PhreeqcPtr->n_user_punch_index, "%12.12s", n.UU.sval);
+							}
+						}
+						else
+						{
+							if (punch_tab)
+							{
+								PhreeqcPtr->fpunchf_user(PhreeqcPtr->n_user_punch_index, "%s\t", n.UU.sval);
+							}
+							else {
+								PhreeqcPtr->fpunchf_user(PhreeqcPtr->n_user_punch_index, "%s", n.UU.sval);
+							}
+						}
+					}
+					else
+					{
+						if (strlen(n.UU.sval) <= 20)
+						{
+							if (punch_tab) {
+								PhreeqcPtr->fpunchf_user(PhreeqcPtr->n_user_punch_index, "%20.20s\t", n.UU.sval);
+							}
+							else {
+								PhreeqcPtr->fpunchf_user(PhreeqcPtr->n_user_punch_index, "%20.20s", n.UU.sval);
+							}
+						}
+						else
+						{
+							if (punch_tab) {
+								PhreeqcPtr->fpunchf_user(PhreeqcPtr->n_user_punch_index, "%s\t", n.UU.sval);
+							}
+							else {
+								PhreeqcPtr->fpunchf_user(PhreeqcPtr->n_user_punch_index, "%s", n.UU.sval);
+							}
+						}
+					}
 				}
+				n.UU.sval = (char*)PhreeqcPtr->free_check_null(n.UU.sval);
+			}
+			else if (!temp_high_precision)
+			{
+				PhreeqcPtr->fpunchf_user(PhreeqcPtr->n_user_punch_index, "%12.4e\t", (double)n.UU.val);
 			}
 			else
 			{
-				if (strlen(n.UU.sval) <= 20)
-				{
-					PhreeqcPtr->fpunchf_user(PhreeqcPtr->n_user_punch_index, "%20.20s\t", n.UU.sval);
-				}
-				else
-				{
-					PhreeqcPtr->fpunchf_user(PhreeqcPtr->n_user_punch_index, "%s\t", n.UU.sval);
-				}
+				PhreeqcPtr->fpunchf_user(PhreeqcPtr->n_user_punch_index, "%20.12e\t", (double)n.UU.val);
 			}
-			PhreeqcPtr->PHRQ_free(n.UU.sval);
-		}
-		else if (!temp_high_precision)
-		{
-			PhreeqcPtr->fpunchf_user(PhreeqcPtr->n_user_punch_index, "%12.4e\t", (double) n.UU.val);
+			punch_tab = true;
+			++PhreeqcPtr->n_user_punch_index;
 		}
 		else
 		{
-			PhreeqcPtr->fpunchf_user(PhreeqcPtr->n_user_punch_index, "%20.12e\t", (double) n.UU.val);
+			n.UU.sval = (char*)PhreeqcPtr->free_check_null(n.UU.sval);
 		}
-		++PhreeqcPtr->n_user_punch_index;
+		this->skip_punch = false;
 	}
 }
 
@@ -6025,7 +6228,10 @@ exec(void)
 							_ASSERTE(nIDErrPrompt == 0);
 							nIDErrPrompt = IDS_ERR_ILLEGAL;
 						}
-						errormsg("Illegal command");
+						strcat(STR1, "Illegal command in line: ");
+						if (strcmp(inbuf, "run"))
+							strcat(STR1, inbuf);
+						errormsg(STR1);
 						break;
 					}
 				}
@@ -6415,7 +6621,7 @@ my_labs(long l_x)
 void *  PBasic::
 my_memmove(void * d, Const void * l_s, size_t n)
 {
-	register char *dd = (char *) d, *ss = (char *) l_s;
+	char *dd = (char *) d, *ss = (char *) l_s;
 	if (dd < ss || (unsigned int) (dd - ss) >= n)
 	{
 		memcpy(dd, ss, n);
@@ -6433,7 +6639,7 @@ my_memmove(void * d, Const void * l_s, size_t n)
 void *  PBasic::
 my_memcpy(void * d, Const void * l_s, size_t n)
 {
-	register char *ss = (char *) l_s, *dd = (char *) d;
+	char *ss = (char *) l_s, *dd = (char *) d;
 	while (n-- > 0)
 		*dd++ = *ss++;
 	return d;
@@ -6442,8 +6648,8 @@ my_memcpy(void * d, Const void * l_s, size_t n)
 int PBasic::
 my_memcmp(Const void * s1, Const void * s2, size_t n)
 {
-	register char *a = (char *) s1, *b = (char *) s2;
-	register int i;
+	char *a = (char *) s1, *b = (char *) s2;
+	int i;
 	while (n-- > 0)
 		if ((i = (*a++) - (*b++)) != 0)
 			return i;
@@ -6453,7 +6659,7 @@ my_memcmp(Const void * s1, Const void * s2, size_t n)
 void * PBasic::
 my_memset(void * d, int c, size_t n)
 {
-	register char *dd = (char *) d;
+	char *dd = (char *) d;
 	while (n-- > 0)
 		*dd++ = (char) c;
 	return d;
@@ -6505,10 +6711,10 @@ ipow(long a, long b)
 /* Store in "ret" the substring of length "len" starting from "pos" (1-based).
    Store a shorter or null string if out-of-range.  Return "ret". */
 char * PBasic::
-strsub(register char *ret, register char *l_s, register int pos,
-	   register int len)
+strsub(char *ret, char *l_s, int pos,
+	   int len)
 {
-	register char *s2;
+	char *s2;
 
 	if (--pos < 0 || len <= 0)
 	{
@@ -6538,10 +6744,10 @@ strsub(register char *ret, register char *l_s, register int pos,
    starting at index "pos" (1-based).  Result is 1-based, 0 if not found. */
 
 int PBasic::
-strpos2(char *l_s, register char *pat, register int pos)
+strpos2(char *l_s, char *pat, int pos)
 {
-	register char *cp, ch;
-	register int slen;
+	char *cp, ch;
+	int slen;
 
 	if (--pos < 0)
 		return 0;
@@ -6561,9 +6767,9 @@ strpos2(char *l_s, register char *pat, register int pos)
 
 /* Case-insensitive version of strcmp. */
 int PBasic::
-strcicmp(register char *s1, register char *s2)
+strcicmp(char *s1, char *s2)
 {
-	register unsigned char c1, c2;
+	unsigned char c1, c2;
 
 	while (*s1)
 	{
@@ -6586,7 +6792,7 @@ strcicmp(register char *s1, register char *s2)
 
 /* Trim blanks at left end of string. */
 char *  PBasic::
-strltrim(register char *l_s)
+strltrim(char *l_s)
 {
 	while (Isspace((int) *l_s++));
 	return l_s - 1;
@@ -6594,9 +6800,9 @@ strltrim(register char *l_s)
 
 /* Trim blanks at right end of string. */
 char * PBasic::
-strrtrim(register char *l_s)
+strrtrim(char *l_s)
 {
-	register char *s2 = l_s;
+	char *s2 = l_s;
 
 	if (!*l_s)
 		return l_s;
@@ -6612,11 +6818,11 @@ strrtrim(register char *l_s)
    to index "dpos" of "d", lengthening "d" if necessary.  Length and
    indices must be in-range. */
 void PBasic::
-strmove(register int len, register char *l_s, register int spos,
-		register char *d, register int dpos)
+strmove(int len, char *l_s, int spos,
+		char *d, int dpos)
 {
-	l_s += spos - 1;
-	d += dpos - 1;
+	l_s += (size_t)spos - 1;
+	d += (size_t)dpos - 1;
 	while (*d && --len >= 0)
 		*d++ = *l_s++;
 	if (len > 0)
@@ -6629,9 +6835,9 @@ strmove(register int len, register char *l_s, register int spos,
 
 /* Insert string "src" at index "pos" of "dst". */
 void PBasic::
-strinsert(register char *src, register char *dst, register int pos)
+strinsert(char *src, char *dst, int pos)
 {
-	register int slen, dlen;
+	int slen, dlen;
 
 	if (--pos < 0)
 		return;
@@ -6684,7 +6890,7 @@ P_eof(void)
 int PBasic::
 P_eoln(FILE * f)
 {
-	register int ch;
+	int ch;
 
 	ch = getc(f);
 	if (ch == EOF)
@@ -6752,9 +6958,9 @@ P_maxpos(FILE * f)
 
 /* Use packed array of char for a file name. */
 char * PBasic::
-P_trimname(register char * fn, register int len)
+P_trimname(char * fn, int len)
 {
-	register char *cp = fnbuf;
+	char *cp = fnbuf;
 
 	while (--len >= 0 && *fn && !isspace((int) *fn))
 		*cp++ = *fn++;
@@ -6786,10 +6992,10 @@ maxavail(void)
 
 /* (Sets with 32 or fewer elements are normally stored as plain longs.) */
 long * PBasic::
-P_setunion(register long *d, register long *s1, register long *s2)	/* d := s1 + s2 */
+P_setunion(long *d, long *s1, long *s2)	/* d := s1 + s2 */
 {
 	long *dbase = d++;
-	register int sz1 = *s1++, sz2 = *s2++;
+	int sz1 = *s1++, sz2 = *s2++;
 	while (sz1 > 0 && sz2 > 0)
 	{
 		*d++ = *s1++ | *s2++;
@@ -6804,10 +7010,10 @@ P_setunion(register long *d, register long *s1, register long *s2)	/* d := s1 +
 }
 
 long * PBasic::
-P_setint(register long *d, register long *s1, register long *s2)	/* d := s1 * s2 */
+P_setint(long *d, long *s1, long *s2)	/* d := s1 * s2 */
 {
 	long *dbase = d++;
-	register int sz1 = *s1++, sz2 = *s2++;
+	int sz1 = *s1++, sz2 = *s2++;
 	while (--sz1 >= 0 && --sz2 >= 0)
 		*d++ = *s1++ & *s2++;
 	while (--d > dbase && !*d);
@@ -6816,10 +7022,10 @@ P_setint(register long *d, register long *s1, register long *s2)	/* d := s1 * s2
 }
 
 long * PBasic::
-P_setdiff(register long *d, register long *s1, register long *s2)	/* d := s1 - s2 */
+P_setdiff(long *d, long *s1, long *s2)	/* d := s1 - s2 */
 {
 	long *dbase = d++;
-	register int sz1 = *s1++, sz2 = *s2++;
+	int sz1 = *s1++, sz2 = *s2++;
 	while (--sz1 >= 0 && --sz2 >= 0)
 		*d++ = *s1++ & ~*s2++;
 	if (sz1 >= 0)
@@ -6833,10 +7039,10 @@ P_setdiff(register long *d, register long *s1, register long *s2)	/* d := s1 - s
 }
 
 long * PBasic::
-P_setxor(register long *d, register long *s1, register long *s2)	/* d := s1 / s2 */
+P_setxor(long *d, long *s1, long *s2)	/* d := s1 / s2 */
 {
 	long *dbase = d++;
-	register int sz1 = *s1++, sz2 = *s2++;
+	int sz1 = *s1++, sz2 = *s2++;
 	while (sz1 > 0 && sz2 > 0)
 	{
 		*d++ = *s1++ ^ *s2++;
@@ -6852,10 +7058,10 @@ P_setxor(register long *d, register long *s1, register long *s2)	/* d := s1 / s2
 }
 
 long * PBasic::
-P_addset(register long *l_s, register unsigned val)	/* s := s + [val] */
+P_addset(long *l_s, unsigned val)	/* s := s + [val] */
 {
-	register long *sbase = l_s;
-	register int bit, size;
+	long *sbase = l_s;
+	int bit, size;
 	bit = val % SETBITS;
 	val /= SETBITS;
 	size = *l_s;
@@ -6872,45 +7078,45 @@ P_addset(register long *l_s, register unsigned val)	/* s := s + [val] */
 	return sbase;
 }
 
-long * PBasic::
-P_addsetr(register long *l_s, register unsigned v1, register unsigned v2)	/* s := s + [v1..v2] */
-{
-	register long *sbase = l_s;
-	register int b1, b2, size;
-	if ((int) v1 > (int) v2)
-		return sbase;
-	b1 = v1 % SETBITS;
-	v1 /= SETBITS;
-	b2 = v2 % SETBITS;
-	v2 /= SETBITS;
-	size = *l_s;
-	v1++;
-	if ((int) ++v2 > size)
-	{
-		while ((int) v2 > size)
-			l_s[++size] = 0;
-		l_s[v2] = 0;
-		*l_s = v2;
-	}
-	l_s += v1;
-	if (v1 == v2)
-	{
-		*l_s |= (~((-2L) << (b2 - b1))) << b1;
-	}
-	else
-	{
-		*l_s++ |= (-1L) << b1;
-		while (++v1 < v2)
-			*l_s++ = -1;
-		*l_s |= ~((-2L) << b2);
-	}
-	return sbase;
-}
+//long * PBasic::
+//P_addsetr(long *l_s, unsigned v1, unsigned v2)	/* s := s + [v1..v2] */
+//{
+//	long *sbase = l_s;
+//	int b1, b2, size;
+//	if ((int) v1 > (int) v2)
+//		return sbase;
+//	b1 = v1 % SETBITS;
+//	v1 /= SETBITS;
+//	b2 = v2 % SETBITS;
+//	v2 /= SETBITS;
+//	size = *l_s;
+//	v1++;
+//	if ((int) ++v2 > size)
+//	{
+//		while ((int) v2 > size)
+//			l_s[++size] = 0;
+//		l_s[v2] = 0;
+//		*l_s = v2;
+//	}
+//	l_s += v1;
+//	if (v1 == v2)
+//	{
+//		*l_s |= (~((-2L) << (b2 - b1))) << b1;
+//	}
+//	else
+//	{
+//		*l_s++ |= (-1L) << b1;
+//		while (++v1 < v2)
+//			*l_s++ = -1;
+//		*l_s |= ~((-2L) << b2);
+//	}
+//	return sbase;
+//}
 
 long *  PBasic::
-P_remset(register long *l_s, register unsigned val)	/* s := s - [val] */
+P_remset(long *l_s, unsigned val)	/* s := s - [val] */
 {
-	register int bit;
+	int bit;
 	bit = val % SETBITS;
 	val /= SETBITS;
 	if ((long) ++val <= *l_s)
@@ -6923,9 +7129,9 @@ P_remset(register long *l_s, register unsigned val)	/* s := s - [val] */
 }
 
 int PBasic::
-P_setequal(register long *s1, register long *s2)	/* s1 = s2 */
+P_setequal(long *s1, long *s2)	/* s1 = s2 */
 {
-	register int size = *s1++;
+	int size = *s1++;
 	if (*s2++ != size)
 		return 0;
 	while (--size >= 0)
@@ -6937,9 +7143,9 @@ P_setequal(register long *s1, register long *s2)	/* s1 = s2 */
 }
 
 int PBasic::
-P_subset(register long *s1, register long *s2)	/* s1 <= s2 */
+P_subset(long *s1, long *s2)	/* s1 <= s2 */
 {
-	register int sz1 = *s1++, sz2 = *s2++;
+	int sz1 = *s1++, sz2 = *s2++;
 	if (sz1 > sz2)
 		return 0;
 	while (--sz1 >= 0)
@@ -6951,14 +7157,14 @@ P_subset(register long *s1, register long *s2)	/* s1 <= s2 */
 }
 
 long * PBasic::
-P_setcpy(register long *d, register long *l_s)	/* d := s */
+P_setcpy(long *d, long *l_s)	/* d := s */
 {
-	register long *save_d = d;
+	long *save_d = d;
 
 #ifdef SETCPY_MEMCPY
 	memcpy(d, l_s, (*l_s + 1) * sizeof(long));
 #else
-	register int i = *l_s + 1;
+	int i = *l_s + 1;
 	while (--i >= 0)
 		*d++ = *l_s++;
 #endif
@@ -6968,7 +7174,7 @@ P_setcpy(register long *d, register long *l_s)	/* d := s */
 /* s is a "smallset", i.e., a 32-bit or less set stored
    directly in a long. */
 long * PBasic::
-P_expset(register long *d, register long l_s)	/* d := s */
+P_expset(long *d, long l_s)	/* d := s */
 {
 	if (l_s)
 	{
@@ -6981,7 +7187,7 @@ P_expset(register long *d, register long l_s)	/* d := s */
 }
 
 long PBasic::
-P_packset(register long *l_s)		/* convert s to a small-set */
+P_packset(long *l_s)		/* convert s to a small-set */
 {
 	if (*l_s++)
 		return *l_s;
@@ -7109,27 +7315,6 @@ _Escape(int code)
 	throw PBasicStop();
 
 	// following not used
-#ifdef SKIP
-	char l_buf[100];
-	char token[200], empty[2] = { "\0" };
-	if (code == 0)
-		/*        exit(EXIT_SUCCESS); */
-		error_msg("Exit success in Basic", STOP);
-	if (code == -1)
-	{
-		error_msg("Fatal error in Basic interpreter.", CONTINUE);
-		sprintf(token, "%s",
-				_ShowEscape(l_buf, P_escapecode, P_ioresult, empty));
-		error_msg(token, STOP);
-		exit(EXIT_FAILURE);
-	}
-	/* fprintf(stderr, "%s\n", _ShowEscape(l_buf, P_escapecode, P_ioresult, "")); */
-	/* exit(EXIT_FAILURE); */
-	error_msg("Fatal error in Basic interpreter.", CONTINUE);
-	sprintf(token, "%s", _ShowEscape(l_buf, P_escapecode, P_ioresult, empty));
-	error_msg(token, STOP);
-	return (1);
-#endif
 }
 
 int PBasic::
@@ -7176,21 +7361,13 @@ const std::map<const std::string, PBasic::BASIC_TOKEN>::value_type temp_tokens[]
 	std::map<const std::string, PBasic::BASIC_TOKEN>::value_type("val",                PBasic::tokval),
 	std::map<const std::string, PBasic::BASIC_TOKEN>::value_type("chr$",               PBasic::tokchr_),
 	std::map<const std::string, PBasic::BASIC_TOKEN>::value_type("eol$",               PBasic::tokeol_),
+	std::map<const std::string, PBasic::BASIC_TOKEN>::value_type("eol_notab$",         PBasic::tokeol_notab_),
+	std::map<const std::string, PBasic::BASIC_TOKEN>::value_type("no_newline$",        PBasic::tokno_newline_),
 	std::map<const std::string, PBasic::BASIC_TOKEN>::value_type("asc",                PBasic::tokasc),
 	std::map<const std::string, PBasic::BASIC_TOKEN>::value_type("len",                PBasic::toklen),
 	std::map<const std::string, PBasic::BASIC_TOKEN>::value_type("mid$",               PBasic::tokmid_),
 	std::map<const std::string, PBasic::BASIC_TOKEN>::value_type("peek",               PBasic::tokpeek),
 	std::map<const std::string, PBasic::BASIC_TOKEN>::value_type("let",                PBasic::toklet),
-	std::map<const std::string, PBasic::BASIC_TOKEN>::value_type("print",              PBasic::tokprint),
-	std::map<const std::string, PBasic::BASIC_TOKEN>::value_type("punch",              PBasic::tokpunch),
-#if defined (PHREEQ98) || defined (MULTICHART)
-	std::map<const std::string, PBasic::BASIC_TOKEN>::value_type("graph_x",            PBasic::tokgraph_x),
-	std::map<const std::string, PBasic::BASIC_TOKEN>::value_type("graph_y",            PBasic::tokgraph_y),
-	std::map<const std::string, PBasic::BASIC_TOKEN>::value_type("graph_sy",           PBasic::tokgraph_sy),
-#endif
-#if defined MULTICHART
-	std::map<const std::string, PBasic::BASIC_TOKEN>::value_type("plot_xy",            PBasic::tokplot_xy),
-#endif
 	std::map<const std::string, PBasic::BASIC_TOKEN>::value_type("input",              PBasic::tokinput),
 	std::map<const std::string, PBasic::BASIC_TOKEN>::value_type("goto",               PBasic::tokgoto),
 	std::map<const std::string, PBasic::BASIC_TOKEN>::value_type("go to",              PBasic::tokgoto),
@@ -7225,117 +7402,143 @@ const std::map<const std::string, PBasic::BASIC_TOKEN>::value_type temp_tokens[]
 	std::map<const std::string, PBasic::BASIC_TOKEN>::value_type("else",               PBasic::tokelse),
 	std::map<const std::string, PBasic::BASIC_TOKEN>::value_type("to",                 PBasic::tokto),
 	std::map<const std::string, PBasic::BASIC_TOKEN>::value_type("step",               PBasic::tokstep),
-	std::map<const std::string, PBasic::BASIC_TOKEN>::value_type("tc",                 PBasic::toktc),
-	std::map<const std::string, PBasic::BASIC_TOKEN>::value_type("tk",                 PBasic::toktk),
-	std::map<const std::string, PBasic::BASIC_TOKEN>::value_type("time",               PBasic::toktime),
-	std::map<const std::string, PBasic::BASIC_TOKEN>::value_type("sim_time",           PBasic::toksim_time),
-	std::map<const std::string, PBasic::BASIC_TOKEN>::value_type("total_time",         PBasic::toktotal_time),
-	std::map<const std::string, PBasic::BASIC_TOKEN>::value_type("m0",                 PBasic::tokm0),
-	std::map<const std::string, PBasic::BASIC_TOKEN>::value_type("m",                  PBasic::tokm),
-	std::map<const std::string, PBasic::BASIC_TOKEN>::value_type("parm",               PBasic::tokparm),
 	std::map<const std::string, PBasic::BASIC_TOKEN>::value_type("act",                PBasic::tokact),
-	std::map<const std::string, PBasic::BASIC_TOKEN>::value_type("edl",                PBasic::tokedl),
-	std::map<const std::string, PBasic::BASIC_TOKEN>::value_type("surf",               PBasic::toksurf),
-	std::map<const std::string, PBasic::BASIC_TOKEN>::value_type("equi",               PBasic::tokequi),
-	std::map<const std::string, PBasic::BASIC_TOKEN>::value_type("kin",                PBasic::tokkin),
-	std::map<const std::string, PBasic::BASIC_TOKEN>::value_type("gas",                PBasic::tokgas),
-	std::map<const std::string, PBasic::BASIC_TOKEN>::value_type("s_s",                PBasic::toks_s),
-	std::map<const std::string, PBasic::BASIC_TOKEN>::value_type("misc1",              PBasic::tokmisc1),
-	std::map<const std::string, PBasic::BASIC_TOKEN>::value_type("misc2",              PBasic::tokmisc2),
-	std::map<const std::string, PBasic::BASIC_TOKEN>::value_type("mu",                 PBasic::tokmu),
-	std::map<const std::string, PBasic::BASIC_TOKEN>::value_type("osmotic",            PBasic::tokosmotic),
+	std::map<const std::string, PBasic::BASIC_TOKEN>::value_type("add_heading",        PBasic::tokadd_heading),
 	std::map<const std::string, PBasic::BASIC_TOKEN>::value_type("alk",                PBasic::tokalk),
-	std::map<const std::string, PBasic::BASIC_TOKEN>::value_type("lk_species",         PBasic::toklk_species),
+	std::map<const std::string, PBasic::BASIC_TOKEN>::value_type("aphi",               PBasic::tokaphi),
+	std::map<const std::string, PBasic::BASIC_TOKEN>::value_type("calc_value",         PBasic::tokcalc_value),
+	std::map<const std::string, PBasic::BASIC_TOKEN>::value_type("callback",           PBasic::tokcallback),
+	std::map<const std::string, PBasic::BASIC_TOKEN>::value_type("cell_no",            PBasic::tokcell_no),
+	std::map<const std::string, PBasic::BASIC_TOKEN>::value_type("change_por",         PBasic::tokchange_por),
+	std::map<const std::string, PBasic::BASIC_TOKEN>::value_type("change_surf",        PBasic::tokchange_surf),
+	std::map<const std::string, PBasic::BASIC_TOKEN>::value_type("charge_balance",     PBasic::tokcharge_balance),
+	std::map<const std::string, PBasic::BASIC_TOKEN>::value_type("current_a",          PBasic::tokcurrent_a),
+	std::map<const std::string, PBasic::BASIC_TOKEN>::value_type("debye_length",       PBasic::tokdebye_length),
+	std::map<const std::string, PBasic::BASIC_TOKEN>::value_type("delta_h_phase",      PBasic::tokdelta_h_phase),
+	std::map<const std::string, PBasic::BASIC_TOKEN>::value_type("delta_h_species",    PBasic::tokdelta_h_species),
+	std::map<const std::string, PBasic::BASIC_TOKEN>::value_type("description",        PBasic::tokdescription),
+	std::map<const std::string, PBasic::BASIC_TOKEN>::value_type("dh_a0",              PBasic::tokdh_a0),
+	std::map<const std::string, PBasic::BASIC_TOKEN>::value_type("dh_a",               PBasic::tokdh_a),
+	std::map<const std::string, PBasic::BASIC_TOKEN>::value_type("dh_av",              PBasic::tokdh_av),
+	std::map<const std::string, PBasic::BASIC_TOKEN>::value_type("dh_b",               PBasic::tokdh_b),
+	std::map<const std::string, PBasic::BASIC_TOKEN>::value_type("dh_bdot",            PBasic::tokdh_bdot),
+	std::map<const std::string, PBasic::BASIC_TOKEN>::value_type("diff_c",             PBasic::tokdiff_c),
+	std::map<const std::string, PBasic::BASIC_TOKEN>::value_type("dist",               PBasic::tokdist),
+	std::map<const std::string, PBasic::BASIC_TOKEN>::value_type("edl",                PBasic::tokedl),
+	std::map<const std::string, PBasic::BASIC_TOKEN>::value_type("edl_species",        PBasic::tokedl_species),
+	std::map<const std::string, PBasic::BASIC_TOKEN>::value_type("eps_r",              PBasic::tokeps_r),
+	std::map<const std::string, PBasic::BASIC_TOKEN>::value_type("eq_frac",            PBasic::tokeq_frac),
+	std::map<const std::string, PBasic::BASIC_TOKEN>::value_type("equi",               PBasic::tokequi),
+	std::map<const std::string, PBasic::BASIC_TOKEN>::value_type("equi_delta",         PBasic::tokequi_delta),
+	std::map<const std::string, PBasic::BASIC_TOKEN>::value_type("equiv_frac",         PBasic::tokeq_frac),
+	std::map<const std::string, PBasic::BASIC_TOKEN>::value_type("exists",             PBasic::tokexists),
+	std::map<const std::string, PBasic::BASIC_TOKEN>::value_type("gamma",              PBasic::tokgamma),
+	std::map<const std::string, PBasic::BASIC_TOKEN>::value_type("gas",                PBasic::tokgas),
+	std::map<const std::string, PBasic::BASIC_TOKEN>::value_type("gas_p",              PBasic::tokgas_p),
+	std::map<const std::string, PBasic::BASIC_TOKEN>::value_type("gas_vm",             PBasic::tokgas_vm),
+	std::map<const std::string, PBasic::BASIC_TOKEN>::value_type("get",                PBasic::tokget),
+	std::map<const std::string, PBasic::BASIC_TOKEN>::value_type("get_por",            PBasic::tokget_por),
+	std::map<const std::string, PBasic::BASIC_TOKEN>::value_type("gfw",                PBasic::tokgfw),
+#if defined (PHREEQ98) || defined (MULTICHART)
+	std::map<const std::string, PBasic::BASIC_TOKEN>::value_type("graph_x", PBasic::tokgraph_x),
+	std::map<const std::string, PBasic::BASIC_TOKEN>::value_type("graph_y", PBasic::tokgraph_y),
+	std::map<const std::string, PBasic::BASIC_TOKEN>::value_type("graph_sy", PBasic::tokgraph_sy),
+#endif
+	std::map<const std::string, PBasic::BASIC_TOKEN>::value_type("instr",              PBasic::tokinstr),
+	std::map<const std::string, PBasic::BASIC_TOKEN>::value_type("iso",                PBasic::tokiso),
+	std::map<const std::string, PBasic::BASIC_TOKEN>::value_type("iso_unit",           PBasic::tokiso_unit),
+	std::map<const std::string, PBasic::BASIC_TOKEN>::value_type("iterations",         PBasic::tokiterations),
+	std::map<const std::string, PBasic::BASIC_TOKEN>::value_type("kappa",              PBasic::tokkappa),
+	std::map<const std::string, PBasic::BASIC_TOKEN>::value_type("kin",                PBasic::tokkin),
+	std::map<const std::string, PBasic::BASIC_TOKEN>::value_type("kin_delta",          PBasic::tokkin_delta),
+	std::map<const std::string, PBasic::BASIC_TOKEN>::value_type("kin_time",           PBasic::tokkin_time),
+	std::map<const std::string, PBasic::BASIC_TOKEN>::value_type("kinetics_formula",   PBasic::tokkinetics_formula),
+	std::map<const std::string, PBasic::BASIC_TOKEN>::value_type("kinetics_formula$",  PBasic::tokkinetics_formula),
+	std::map<const std::string, PBasic::BASIC_TOKEN>::value_type("la",                 PBasic::tokla),
+	std::map<const std::string, PBasic::BASIC_TOKEN>::value_type("lg",                 PBasic::toklg),
+	std::map<const std::string, PBasic::BASIC_TOKEN>::value_type("list_s_s",           PBasic::toklist_s_s),
 	std::map<const std::string, PBasic::BASIC_TOKEN>::value_type("lk_named",           PBasic::toklk_named),
 	std::map<const std::string, PBasic::BASIC_TOKEN>::value_type("lk_phase",           PBasic::toklk_phase),
-	std::map<const std::string, PBasic::BASIC_TOKEN>::value_type("sum_species",        PBasic::toksum_species),
+	std::map<const std::string, PBasic::BASIC_TOKEN>::value_type("lk_species",         PBasic::toklk_species),
+	std::map<const std::string, PBasic::BASIC_TOKEN>::value_type("lm",                 PBasic::toklm),
+	std::map<const std::string, PBasic::BASIC_TOKEN>::value_type("log10",              PBasic::toklog10),
+	std::map<const std::string, PBasic::BASIC_TOKEN>::value_type("ltrim",              PBasic::tokltrim),
+	std::map<const std::string, PBasic::BASIC_TOKEN>::value_type("m0",                 PBasic::tokm0),
+	std::map<const std::string, PBasic::BASIC_TOKEN>::value_type("m",                  PBasic::tokm),
+	std::map<const std::string, PBasic::BASIC_TOKEN>::value_type("mcd_jtot",           PBasic::tokmcd_jtot),
+	std::map<const std::string, PBasic::BASIC_TOKEN>::value_type("mcd_jconc",          PBasic::tokmcd_jconc),
+	std::map<const std::string, PBasic::BASIC_TOKEN>::value_type("misc1",              PBasic::tokmisc1),
+	std::map<const std::string, PBasic::BASIC_TOKEN>::value_type("misc2",              PBasic::tokmisc2),
+	std::map<const std::string, PBasic::BASIC_TOKEN>::value_type("mol",                PBasic::tokmol),
+	std::map<const std::string, PBasic::BASIC_TOKEN>::value_type("mu",                 PBasic::tokmu),
+	std::map<const std::string, PBasic::BASIC_TOKEN>::value_type("osmotic",            PBasic::tokosmotic),
+	std::map<const std::string, PBasic::BASIC_TOKEN>::value_type("pad",                PBasic::tokpad),
+	std::map<const std::string, PBasic::BASIC_TOKEN>::value_type("pad$",               PBasic::tokpad_),
+	std::map<const std::string, PBasic::BASIC_TOKEN>::value_type("parm",               PBasic::tokparm),
+	std::map<const std::string, PBasic::BASIC_TOKEN>::value_type("percent_error",      PBasic::tokpercent_error),
+	std::map<const std::string, PBasic::BASIC_TOKEN>::value_type("phase_formula",      PBasic::tokphase_formula),
+	std::map<const std::string, PBasic::BASIC_TOKEN>::value_type("phase_formula$",     PBasic::tokphase_formula_),
+	std::map<const std::string, PBasic::BASIC_TOKEN>::value_type("phase_vm",           PBasic::tokphase_vm),
+#if defined MULTICHART
+	std::map<const std::string, PBasic::BASIC_TOKEN>::value_type("plot_xy", PBasic::tokplot_xy),
+#endif
+	std::map<const std::string, PBasic::BASIC_TOKEN>::value_type("porevolume",         PBasic::tokporevolume),
+	std::map<const std::string, PBasic::BASIC_TOKEN>::value_type("pot_v",              PBasic::tokpot_v),
+	std::map<const std::string, PBasic::BASIC_TOKEN>::value_type("pr_p",               PBasic::tokpr_p),
+	std::map<const std::string, PBasic::BASIC_TOKEN>::value_type("pr_phi",             PBasic::tokpr_phi),
+	std::map<const std::string, PBasic::BASIC_TOKEN>::value_type("pressure",           PBasic::tokpressure),
+	std::map<const std::string, PBasic::BASIC_TOKEN>::value_type("print", PBasic::tokprint),
+	std::map<const std::string, PBasic::BASIC_TOKEN>::value_type("punch", PBasic::tokpunch),
+	std::map<const std::string, PBasic::BASIC_TOKEN>::value_type("put",                PBasic::tokput),
+	std::map<const std::string, PBasic::BASIC_TOKEN>::value_type("qbrn",               PBasic::tokqbrn),
+	std::map<const std::string, PBasic::BASIC_TOKEN>::value_type("rem",                PBasic::tokrem),
+	std::map<const std::string, PBasic::BASIC_TOKEN>::value_type("rho",                PBasic::tokrho),
+	std::map<const std::string, PBasic::BASIC_TOKEN>::value_type("rho_0",              PBasic::tokrho_0),
+	std::map<const std::string, PBasic::BASIC_TOKEN>::value_type("rtrim",              PBasic::tokrtrim),
+	std::map<const std::string, PBasic::BASIC_TOKEN>::value_type("rxn",                PBasic::tokrxn),
+	std::map<const std::string, PBasic::BASIC_TOKEN>::value_type("s_s",                PBasic::toks_s),
+	std::map<const std::string, PBasic::BASIC_TOKEN>::value_type("sc",                 PBasic::toksc),
+	std::map<const std::string, PBasic::BASIC_TOKEN>::value_type("setdiff_c",          PBasic::toksetdiff_c),
+	std::map<const std::string, PBasic::BASIC_TOKEN>::value_type("si",                 PBasic::toksi),
+	std::map<const std::string, PBasic::BASIC_TOKEN>::value_type("sim_no",             PBasic::toksim_no),
+	std::map<const std::string, PBasic::BASIC_TOKEN>::value_type("sim_time",           PBasic::toksim_time),
+	std::map<const std::string, PBasic::BASIC_TOKEN>::value_type("soln_vol",           PBasic::toksoln_vol),
+	std::map<const std::string, PBasic::BASIC_TOKEN>::value_type("species_formula",    PBasic::tokspecies_formula),
+	std::map<const std::string, PBasic::BASIC_TOKEN>::value_type("species_formula$",   PBasic::tokspecies_formula_),
+	std::map<const std::string, PBasic::BASIC_TOKEN>::value_type("sr",                 PBasic::toksr),
+	std::map<const std::string, PBasic::BASIC_TOKEN>::value_type("step_no",            PBasic::tokstep_no),
+	std::map<const std::string, PBasic::BASIC_TOKEN>::value_type("str_e$",             PBasic::tokstr_e_),
+	std::map<const std::string, PBasic::BASIC_TOKEN>::value_type("str_f$",             PBasic::tokstr_f_),
 	std::map<const std::string, PBasic::BASIC_TOKEN>::value_type("sum_gas",            PBasic::toksum_gas),
 	std::map<const std::string, PBasic::BASIC_TOKEN>::value_type("sum_s_s",            PBasic::toksum_s_s),
-	std::map<const std::string, PBasic::BASIC_TOKEN>::value_type("calc_value",         PBasic::tokcalc_value),
-	std::map<const std::string, PBasic::BASIC_TOKEN>::value_type("description",        PBasic::tokdescription),
-	std::map<const std::string, PBasic::BASIC_TOKEN>::value_type("title",              PBasic::toktitle),
+	std::map<const std::string, PBasic::BASIC_TOKEN>::value_type("sum_species",        PBasic::toksum_species),
+	std::map<const std::string, PBasic::BASIC_TOKEN>::value_type("surf",               PBasic::toksurf),
 	std::map<const std::string, PBasic::BASIC_TOKEN>::value_type("sys",                PBasic::toksys),
-	std::map<const std::string, PBasic::BASIC_TOKEN>::value_type("instr",              PBasic::tokinstr),
-	std::map<const std::string, PBasic::BASIC_TOKEN>::value_type("ltrim",              PBasic::tokltrim),
-	std::map<const std::string, PBasic::BASIC_TOKEN>::value_type("rtrim",              PBasic::tokrtrim),
-	std::map<const std::string, PBasic::BASIC_TOKEN>::value_type("trim",               PBasic::toktrim),
-	std::map<const std::string, PBasic::BASIC_TOKEN>::value_type("pad",                PBasic::tokpad),
-	std::map<const std::string, PBasic::BASIC_TOKEN>::value_type("rxn",                PBasic::tokrxn),
-	std::map<const std::string, PBasic::BASIC_TOKEN>::value_type("dist",               PBasic::tokdist),
-	std::map<const std::string, PBasic::BASIC_TOKEN>::value_type("mol",                PBasic::tokmol),
-	std::map<const std::string, PBasic::BASIC_TOKEN>::value_type("la",                 PBasic::tokla),
-	std::map<const std::string, PBasic::BASIC_TOKEN>::value_type("lm",                 PBasic::toklm),
-	std::map<const std::string, PBasic::BASIC_TOKEN>::value_type("sr",                 PBasic::toksr),
-	std::map<const std::string, PBasic::BASIC_TOKEN>::value_type("si",                 PBasic::toksi),
-	std::map<const std::string, PBasic::BASIC_TOKEN>::value_type("step_no",            PBasic::tokstep_no),
-	std::map<const std::string, PBasic::BASIC_TOKEN>::value_type("cell_no",            PBasic::tokcell_no),
-	std::map<const std::string, PBasic::BASIC_TOKEN>::value_type("sim_no",             PBasic::toksim_no),
+	std::map<const std::string, PBasic::BASIC_TOKEN>::value_type("t_sc",               PBasic::tokt_sc),
+	std::map<const std::string, PBasic::BASIC_TOKEN>::value_type("tc",                 PBasic::toktc),
+	std::map<const std::string, PBasic::BASIC_TOKEN>::value_type("time",               PBasic::toktime),
+	std::map<const std::string, PBasic::BASIC_TOKEN>::value_type("title",              PBasic::toktitle),
+	std::map<const std::string, PBasic::BASIC_TOKEN>::value_type("tk",                 PBasic::toktk),
 	std::map<const std::string, PBasic::BASIC_TOKEN>::value_type("tot",                PBasic::toktot),
-	std::map<const std::string, PBasic::BASIC_TOKEN>::value_type("log10",              PBasic::toklog10),
-	std::map<const std::string, PBasic::BASIC_TOKEN>::value_type("charge_balance",     PBasic::tokcharge_balance),     
-	std::map<const std::string, PBasic::BASIC_TOKEN>::value_type("percent_error",      PBasic::tokpercent_error),
-	std::map<const std::string, PBasic::BASIC_TOKEN>::value_type("put",                PBasic::tokput),
-	std::map<const std::string, PBasic::BASIC_TOKEN>::value_type("get",                PBasic::tokget),
-	std::map<const std::string, PBasic::BASIC_TOKEN>::value_type("exists",             PBasic::tokexists),
-	std::map<const std::string, PBasic::BASIC_TOKEN>::value_type("rem",                PBasic::tokrem),
-	std::map<const std::string, PBasic::BASIC_TOKEN>::value_type("change_por",         PBasic::tokchange_por),
-	std::map<const std::string, PBasic::BASIC_TOKEN>::value_type("get_por",            PBasic::tokget_por),
-	std::map<const std::string, PBasic::BASIC_TOKEN>::value_type("change_surf",        PBasic::tokchange_surf),
-	std::map<const std::string, PBasic::BASIC_TOKEN>::value_type("porevolume",         PBasic::tokporevolume),
-	std::map<const std::string, PBasic::BASIC_TOKEN>::value_type("sc",                 PBasic::toksc),
-	std::map<const std::string, PBasic::BASIC_TOKEN>::value_type("gamma",              PBasic::tokgamma),
-	std::map<const std::string, PBasic::BASIC_TOKEN>::value_type("lg",                 PBasic::toklg),
-	std::map<const std::string, PBasic::BASIC_TOKEN>::value_type("rho",                PBasic::tokrho),
-	std::map<const std::string, PBasic::BASIC_TOKEN>::value_type("cell_volume",        PBasic::tokcell_volume),
+	std::map<const std::string, PBasic::BASIC_TOKEN>::value_type("total_time",         PBasic::toktotal_time),
+	std::map<const std::string, PBasic::BASIC_TOKEN>::value_type("totmol",             PBasic::toktotmol),
+	std::map<const std::string, PBasic::BASIC_TOKEN>::value_type("totmole",            PBasic::toktotmole),
+	std::map<const std::string, PBasic::BASIC_TOKEN>::value_type("totmoles",           PBasic::toktotmoles),
+	std::map<const std::string, PBasic::BASIC_TOKEN>::value_type("trim",               PBasic::toktrim),
+	std::map<const std::string, PBasic::BASIC_TOKEN>::value_type("viscos",             PBasic::tokviscos),
+	std::map<const std::string, PBasic::BASIC_TOKEN>::value_type("viscos_0",           PBasic::tokviscos_0),
+	std::map<const std::string, PBasic::BASIC_TOKEN>::value_type("vm",                 PBasic::tokvm),
+	/* PHAST */
 	std::map<const std::string, PBasic::BASIC_TOKEN>::value_type("cell_pore_volume",   PBasic::tokcell_pore_volume),
 	std::map<const std::string, PBasic::BASIC_TOKEN>::value_type("cell_porosity",      PBasic::tokcell_porosity),
 	std::map<const std::string, PBasic::BASIC_TOKEN>::value_type("cell_saturation",    PBasic::tokcell_saturation),
-	std::map<const std::string, PBasic::BASIC_TOKEN>::value_type("totmole",            PBasic::toktotmole),
-	std::map<const std::string, PBasic::BASIC_TOKEN>::value_type("totmol",             PBasic::toktotmol),
-	std::map<const std::string, PBasic::BASIC_TOKEN>::value_type("totmoles",           PBasic::toktotmoles),
-	std::map<const std::string, PBasic::BASIC_TOKEN>::value_type("iso",                PBasic::tokiso),	     
-	std::map<const std::string, PBasic::BASIC_TOKEN>::value_type("iso_unit",           PBasic::tokiso_unit),
-	std::map<const std::string, PBasic::BASIC_TOKEN>::value_type("phase_formula",      PBasic::tokphase_formula),
-	std::map<const std::string, PBasic::BASIC_TOKEN>::value_type("phase_formula$",     PBasic::tokphase_formula_),
-	std::map<const std::string, PBasic::BASIC_TOKEN>::value_type("list_s_s",           PBasic::toklist_s_s),
-	std::map<const std::string, PBasic::BASIC_TOKEN>::value_type("pr_p",               PBasic::tokpr_p),
-	std::map<const std::string, PBasic::BASIC_TOKEN>::value_type("pr_phi",             PBasic::tokpr_phi),
-	std::map<const std::string, PBasic::BASIC_TOKEN>::value_type("gas_p",              PBasic::tokgas_p),
-	std::map<const std::string, PBasic::BASIC_TOKEN>::value_type("gas_vm",             PBasic::tokgas_vm),
-	std::map<const std::string, PBasic::BASIC_TOKEN>::value_type("pressure",           PBasic::tokpressure),
-	std::map<const std::string, PBasic::BASIC_TOKEN>::value_type("eps_r",              PBasic::tokeps_r),
-	std::map<const std::string, PBasic::BASIC_TOKEN>::value_type("vm",                 PBasic::tokvm),
-	std::map<const std::string, PBasic::BASIC_TOKEN>::value_type("dh_a",               PBasic::tokdh_a),
-	std::map<const std::string, PBasic::BASIC_TOKEN>::value_type("dh_b",               PBasic::tokdh_b),
-	std::map<const std::string, PBasic::BASIC_TOKEN>::value_type("dh_av",              PBasic::tokdh_av),
-	std::map<const std::string, PBasic::BASIC_TOKEN>::value_type("qbrn",               PBasic::tokqbrn),
-	std::map<const std::string, PBasic::BASIC_TOKEN>::value_type("kappa",              PBasic::tokkappa),
-	std::map<const std::string, PBasic::BASIC_TOKEN>::value_type("gfw",                PBasic::tokgfw),
-	std::map<const std::string, PBasic::BASIC_TOKEN>::value_type("soln_vol",           PBasic::toksoln_vol),
-	std::map<const std::string, PBasic::BASIC_TOKEN>::value_type("equi_delta",         PBasic::tokequi_delta),
-	std::map<const std::string, PBasic::BASIC_TOKEN>::value_type("kin_delta",          PBasic::tokkin_delta),
-	std::map<const std::string, PBasic::BASIC_TOKEN>::value_type("kin_time",           PBasic::tokkin_time),
-	std::map<const std::string, PBasic::BASIC_TOKEN>::value_type("str_f$",             PBasic::tokstr_f_),
-	std::map<const std::string, PBasic::BASIC_TOKEN>::value_type("str_e$",             PBasic::tokstr_e_),
-	std::map<const std::string, PBasic::BASIC_TOKEN>::value_type("species_formula",    PBasic::tokspecies_formula),
-	std::map<const std::string, PBasic::BASIC_TOKEN>::value_type("species_formula$",   PBasic::tokspecies_formula_),
-	std::map<const std::string, PBasic::BASIC_TOKEN>::value_type("eq_frac",            PBasic::tokeq_frac),
-	std::map<const std::string, PBasic::BASIC_TOKEN>::value_type("equiv_frac",         PBasic::tokeq_frac),
-	std::map<const std::string, PBasic::BASIC_TOKEN>::value_type("callback",           PBasic::tokcallback),
-	std::map<const std::string, PBasic::BASIC_TOKEN>::value_type("diff_c",             PBasic::tokdiff_c),
-	std::map<const std::string, PBasic::BASIC_TOKEN>::value_type("sa_declercq",        PBasic::toksa_declercq),
-	std::map<const std::string, PBasic::BASIC_TOKEN>::value_type("edl_species",        PBasic::tokedl_species),
-	std::map<const std::string, PBasic::BASIC_TOKEN>::value_type("viscos",             PBasic::tokviscos),
-	std::map<const std::string, PBasic::BASIC_TOKEN>::value_type("viscos_0",           PBasic::tokviscos_0),
-	std::map<const std::string, PBasic::BASIC_TOKEN>::value_type("rho_0",              PBasic::tokrho_0),
-	std::map<const std::string, PBasic::BASIC_TOKEN>::value_type("kinetics_formula",   PBasic::tokkinetics_formula),
-	std::map<const std::string, PBasic::BASIC_TOKEN>::value_type("kinetics_formula$",  PBasic::tokkinetics_formula),
-	std::map<const std::string, PBasic::BASIC_TOKEN>::value_type("phase_vm",           PBasic::tokphase_vm),
-	std::map<const std::string, PBasic::BASIC_TOKEN>::value_type("current_a",          PBasic::tokcurrent_a),
-	std::map<const std::string, PBasic::BASIC_TOKEN>::value_type("pot_v",              PBasic::tokpot_v),
-	std::map<const std::string, PBasic::BASIC_TOKEN>::value_type("t_sc",              PBasic::tokt_sc),
-	std::map<const std::string, PBasic::BASIC_TOKEN>::value_type("setdiff_c",          PBasic::toksetdiff_c),
-	std::map<const std::string, PBasic::BASIC_TOKEN>::value_type("aphi",               PBasic::tokaphi)
+	std::map<const std::string, PBasic::BASIC_TOKEN>::value_type("cell_volume",        PBasic::tokcell_volume),
+	std::map<const std::string, PBasic::BASIC_TOKEN>::value_type("transport_cell_no",  PBasic::toktransport_cell_no),
+	std::map<const std::string, PBasic::BASIC_TOKEN>::value_type("velocity_x",         PBasic::tokvelocity_x),
+	std::map<const std::string, PBasic::BASIC_TOKEN>::value_type("velocity_y",         PBasic::tokvelocity_y),
+	std::map<const std::string, PBasic::BASIC_TOKEN>::value_type("velocity_z",         PBasic::tokvelocity_z),
+	/* Undocumented */
+	std::map<const std::string, PBasic::BASIC_TOKEN>::value_type("sa_declercq",        PBasic::toksa_declercq)
 };
 std::map<const std::string, PBasic::BASIC_TOKEN> PBasic::command_tokens(temp_tokens, temp_tokens + sizeof temp_tokens / sizeof temp_tokens[0]);
 
diff --git a/PBasic.h b/PBasic.h
index 45de1df7..749b7077 100644
--- a/PBasic.h
+++ b/PBasic.h
@@ -170,6 +170,7 @@ public:
 		toktan,
 		tokarctan,
 		toklog,
+		toklog10,
 		tokexp,
 		tokabs,
 		toksgn,
@@ -182,7 +183,6 @@ public:
 		tokpeek,
 		tokrem,
 		toklet,
-		tokprint,
 		tokinput,
 		tokgoto,
 		tokif,
@@ -206,7 +206,6 @@ public:
 		toknew,
 		tokload,
 		tokmerge,
-		toksave,
 		tokbye,
 		tokdel,
 		tokrenum,
@@ -214,129 +213,144 @@ public:
 		tokelse,
 		tokto,
 		tokstep,
-		toktc,
-		tokm0,
-		tokm,
-		tokparm,
+		/* start phreeqc */
 		tokact,
-		tokmol,
-		tokla,
-		toklm,
-		toksr,
-		toksi,
-		toktot,
-		toktk,
-		toktime,
-		toklog10,
-		toksim_time,
-		tokequi,
-		tokgas,
-		tokpunch,
-		tokkin,
-		toks_s,
-		tokmu,
+		tokadd_heading,
 		tokalk,
-		tokrxn,
-		tokdist,
-		tokmisc1,
-		tokmisc2,
-		tokedl,
-		tokstep_no,
-		toksim_no,
-		toktotal_time,
-		tokput,
-		tokget,
+		tokaphi,
+		tokcalc_value,
+		tokceil,
+		tokcell_no,
+		tokchange_por,
+		tokchange_surf,
 		tokcharge_balance,
-		tokpercent_error,
-#if defined (PHREEQ98) || defined (MULTICHART)
+		tokcurrent_a,
+		tokdebye_length,
+		tokdelta_h_phase,
+		tokdelta_h_species,
+		tokdescription,
+		tokdh_a,
+		tokdh_a0,
+		tokdh_av,
+		tokdh_b,
+		tokdh_bdot,
+		tokdiff_c,
+		tokdist,
+		tokedl,
+		tokedl_species,
+		tokeol_,
+		tokeol_notab_,
+		tokeps_r,
+		tokeq_frac,
+		tokequiv_frac,
+		tokequi,
+		tokequi_delta,
+		tokerase,
+		tokexists,
+		tokfloor,
+		tokgamma,
+		tokgas,
+		tokgas_p,
+		tokgas_vm,
+		tokget,
+		tokget_por,
+		tokgfw,
 		tokgraph_x,
 		tokgraph_y,
 		tokgraph_sy,
-#endif
-		tokcell_no,
-		tokexists,
-		toksurf,
-		toklk_species,
-		toklk_named,
-		toklk_phase,
-		toksum_species,
-		toksum_gas,
-		toksum_s_s,
-		tokcalc_value,
-		tokdescription,
-		toktitle,
-		toksys,
 		tokinstr,
-		tokltrim,
-		tokrtrim,
-		toktrim,
-		tokpad,
-		tokchange_por,
-		tokget_por,
-		tokosmotic,
-		tokchange_surf,
-		tokporevolume,
-		toksc,
-		tokgamma,
-		toklg,
-		tokrho,
-		tokrho_0,
-		tokcell_volume,
-		tokcell_pore_volume,
-		tokcell_porosity,
-		tokcell_saturation,
-#if defined MULTICHART
-		tokplot_xy,
-#endif
-		toktotmole,
 		tokiso,
 		tokiso_unit,
-		toktotmol,
-		toktotmoles,
-		tokeol_,
-		tokceil,
-		tokfloor,
-		tokkinetics_formula,
-		tokkinetics_formula_,
-		tokphase_formula,
-		tokphase_formula_,
-		tokspecies_formula,
-		tokspecies_formula_,
-		toklist_s_s,
-		tokpr_p,
-		tokpr_phi,
-		tokgas_p,
-		tokgas_vm,
-		tokpressure,
-		tokerase,
-		tokeps_r,
-		tokvm,
-		tokphase_vm,
-		tokdh_a,
-		tokdh_b,
-		tokdh_av,
-		tokqbrn,
+		tokiterations,
 		tokkappa,
-		tokgfw,
-		toksoln_vol,
-		tokequi_delta,
+		tokkin,
 		tokkin_delta,
 		tokkin_time,
-		tokstr_f_,
-		tokstr_e_,
-		tokeq_frac,
-		tokequiv_frac,
-		tokcallback,
-		tokdiff_c,
+		tokkinetics_formula,
+		tokkinetics_formula_,
+		tokla,
+		toklg,
+		toklist_s_s,
+		toklk_named,
+		toklk_phase,
+		toklk_species,
+		toklm,
+		tokltrim,
+		tokm,
+		tokm0,
+		tokmcd_jtot,
+		tokmcd_jconc,
+		tokmisc1,
+		tokmisc2,
+		tokmol,
+		tokmu,
+		tokno_newline_,
+		tokosmotic,
+		tokpad_,
+		tokpad,
+		tokparm,
+		tokpercent_error,
+		tokphase_formula,
+		tokphase_formula_,
+		tokphase_vm,
+		tokplot_xy,
+		tokpot_v,
+		tokpr_p,
+		tokpr_phi,
+		tokpressure,
+		tokprint,
+		tokpunch,
+		tokput,
+		tokqbrn,
+		tokrho,
+		tokrho_0,
+		tokrtrim,
+		tokrxn,
+		toks_s,
+		toksave,
+		toksc,
 		toksetdiff_c,
-		toksa_declercq,
-		tokedl_species,
+		toksi,
+		toksim_no,
+		toksim_time,
+		toksoln_vol,
+		tokspecies_formula,
+		tokspecies_formula_,
+		toksr,
+		tokstep_no,
+		tokstr_e_,
+		tokstr_f_,
+		toksum_gas,
+		toksum_s_s,
+		toksum_species,
+		toksurf,
+		toksys,
+		tokt_sc,
+		toktc,
+		toktime,
+		toktitle,
+		toktk,
+		toktot,
+		toktotal_time,
+		toktotmole,
+		toktotmol,
+		toktotmoles,
+		toktrim,
 		tokviscos,
 		tokviscos_0,
-		tokcurrent_a,
-		tokpot_v,
-		tokt_sc,
-		tokaphi
+		tokvm,
+		/* end phreeqc */
+		toksa_declercq,			// Undocumented function
+		tokcallback,			// PHAST function
+		tokcell_pore_volume,	// PHAST function
+		tokporevolume,			// PHAST function
+		tokcell_porosity,		// PHAST function
+		tokcell_saturation,		// PHAST function
+		tokcell_volume,			// PHAST function
+		toktransport_cell_no,	// PHAST function
+		tokvelocity_x,			// PHAST function
+		tokvelocity_y,			// PHAST function
+		tokvelocity_z			// PHAST function
 	};
 
 #if !defined(PHREEQCI_GUI)
@@ -461,14 +475,11 @@ public:
 	void cmddim(struct LOC_exec *LINK);
 	void cmderase(struct LOC_exec *LINK);
 	void cmdpoke(struct LOC_exec *LINK);
-	int basic_main(char *commands);
-	int basic_compile(char *commands, void **lnbase, void **vbase, void **lpbase);
+	int basic_main(const char *commands);
+	int basic_compile(const char *commands, void **lnbase, void **vbase, void **lpbase);
 	int basic_run(char *commands, void *lnbase, void *vbase, void *lpbase);
 	int basic_init(void);
-#ifdef PHREEQ98
-	void GridChar(char *s, char *a);
-#endif
-	int sget_logical_line(char **ptr, int *l, char *return_line);
+	int sget_logical_line(const char **ptr, int *l, char *return_line);
 	long my_labs(long x);
 	void * my_memmove(void * d, Const void * s, size_t n);
 	void * my_memcpy(void * d, Const void * s, size_t n);
@@ -477,36 +488,36 @@ public:
 	int my_toupper(int c);
 	int my_tolower(int c);
 	long ipow(long a, long b);
-	char * strsub(register char *ret, register char *s, register int pos,
-		register int len);
-	int strpos2(char *s, register char *pat, register int pos);
-	int strcicmp(register char *s1, register char *s2);
-	char * strltrim(register char *s);
-	char * strrtrim(register char *s);
-	void strmove(register int len, register char *s, register int spos,
-		register char *d, register int dpos);
-	void strinsert(register char *src, register char *dst, register int pos);
+	char * strsub(char *ret, char *s, int pos,
+		int len);
+	int strpos2(char *s, char *pat, int pos);
+	int strcicmp(char *s1, char *s2);
+	char * strltrim(char *s);
+	char * strrtrim(char *s);
+	void strmove(int len, char *s, int spos,
+		char *d, int dpos);
+	void strinsert(char *src, char *dst, int pos);
 	int P_peek(FILE * f);
 	int P_eof(void);
 	int P_eoln(FILE * f);
 	void P_readpaoc(FILE * f, char *s, int len);
 	void P_readlnpaoc(FILE * f, char *s, int len);
 	long P_maxpos(FILE * f);
-	char * P_trimname(register char * fn, register int len);
+	char * P_trimname(char * fn, int len);
 	long memavail(void);
 	long maxavail(void);
-	long * P_setunion(register long *d, register long *s1, register long *s2);
-	long * P_setint(register long *d, register long *s1, register long *s2);
-	long * P_setdiff(register long *d, register long *s1, register long *s2);
-	long * P_setxor(register long *d, register long *s1, register long *s2);
-	long * P_addset(register long *s, register unsigned val);
-	long * P_addsetr(register long *s, register unsigned v1, register unsigned v2);
-	long * P_remset(register long *s, register unsigned val);
-	int P_setequal(register long *s1, register long *s2);
-	int P_subset(register long *s1, register long *s2);
-	long * P_setcpy(register long *d, register long *s);
-	long * P_expset(register long *d, register long s);
-	long P_packset(register long *s);	
+	long * P_setunion(long *d, long *s1, long *s2);
+	long * P_setint(long *d, long *s1, long *s2);
+	long * P_setdiff(long *d, long *s1, long *s2);
+	long * P_setxor(long *d, long *s1, long *s2);
+	long * P_addset(long *s, unsigned val);
+//	long * P_addsetr(long *s, unsigned v1, unsigned v2);
+	long * P_remset(long *s, unsigned val);
+	int P_setequal(long *s1, long *s2);
+	int P_subset(long *s1, long *s2);
+	long * P_setcpy(long *d, long *s);
+	long * P_expset(long *d, long s);
+	long P_packset(long *s);	
 	int _OutMem(void);
 	int _CaseCheck(void);
 	int _NilCheck(void);
@@ -541,6 +552,8 @@ protected:
 	IDErr nIDErrPrompt;
 #endif
 	int nErrLineNumber;
+	bool punch_tab;
+	bool skip_punch;
 };
 
 #endif /* _INC_PBasic_H */
diff --git a/PHRQ_io_output.cpp b/PHRQ_io_output.cpp
index 149388af..5eaeb5c1 100644
--- a/PHRQ_io_output.cpp
+++ b/PHRQ_io_output.cpp
@@ -2,6 +2,14 @@
 #include "Phreeqc.h"
 #include "phqalloc.h"
 
+#if defined(PHREEQCI_GUI)
+#ifdef _DEBUG
+#define new DEBUG_NEW
+#undef THIS_FILE
+static char THIS_FILE[] = __FILE__;
+#endif
+#endif
+
 /* ---------------------------------------------------------------------- */
 int Phreeqc::
 warning_msg(const char *err_str)
@@ -74,7 +82,7 @@ fpunchf(const char *name, const char *format, double d)
 	{
 		if (phrq_io) phrq_io->fpunchf(name, format, d);
 	}
-	catch(std::bad_alloc)
+	catch(const std::bad_alloc&)
 	{
 		malloc_error();
 	}
@@ -86,7 +94,7 @@ fpunchf(const char *name, const char *format, char * s)
 	{
 		if (phrq_io) phrq_io->fpunchf(name, format, s);
 	}
-	catch(std::bad_alloc)
+	catch(const std::bad_alloc&)
 	{
 		malloc_error();
 	}
@@ -98,7 +106,7 @@ fpunchf(const char *name, const char *format, int d)
 	{
 		if (phrq_io) phrq_io->fpunchf(name, format, d);
 	}
-	catch(std::bad_alloc)
+	catch(const std::bad_alloc&)
 	{
 		malloc_error();
 	}
@@ -136,7 +144,7 @@ fpunchf_user(int user_index, const char *format, double d)
 	{
 		if (phrq_io) phrq_io->fpunchf(name, format, (double) d);
 	}
-	catch(std::bad_alloc)
+	catch(const std::bad_alloc&)
 	{
 		malloc_error();
 	}
@@ -173,7 +181,7 @@ fpunchf_user(int user_index, const char *format, char * d)
 	{
 		if (phrq_io) phrq_io->fpunchf(name, format, d);
 	}
-	catch(std::bad_alloc)
+	catch(const std::bad_alloc&)
 	{
 		malloc_error();
 	}
@@ -193,7 +201,9 @@ void Phreeqc::
 screen_msg(const char *err_str)
 /* ---------------------------------------------------------------------- */
 {
+#ifndef TESTING
 	if (phrq_io) phrq_io->screen_msg(err_str);
+#endif
 }
 // ---------------------------------------------------------------------- */
 // dump file methods
diff --git a/PPassemblage.cxx b/PPassemblage.cxx
index aed9983b..8b9b830e 100644
--- a/PPassemblage.cxx
+++ b/PPassemblage.cxx
@@ -13,6 +13,13 @@
 #include "cxxMix.h"
 #include "phqalloc.h"
 
+#if defined(PHREEQCI_GUI)
+#ifdef _DEBUG
+#define new DEBUG_NEW
+#undef THIS_FILE
+static char THIS_FILE[] = __FILE__;
+#endif
+#endif
 
 //////////////////////////////////////////////////////////////////////
 // Construction/Destruction
@@ -35,6 +42,7 @@ cxxNumKeyword(io)
 {
 	this->n_user = this->n_user_end = l_n_user;
 	eltList.type = cxxNameDouble::ND_ELT_MOLES;
+	this->new_def = false;
 //
 //   Mix
 //
@@ -248,6 +256,23 @@ cxxPPassemblage::totalize(Phreeqc * phreeqc_ptr)
 	}
 	return;
 }
+std::set<std::string>
+cxxPPassemblage::GetPhases(Phreeqc * phreeqc_ptr)
+{
+	std::set<std::string> phase_list;
+	// component structures
+	for (std::map < std::string, cxxPPassemblageComp >::iterator it =
+		pp_assemblage_comps.begin(); it != pp_assemblage_comps.end(); ++it)
+	{
+		int l;
+		phase * phase_ptr = phreeqc_ptr->phase_bsearch((*it).second.Get_name().c_str(), &l, FALSE);;
+		if (phase_ptr != NULL)
+		{
+			phase_list.insert(phase_ptr->name);
+		}
+	}
+	return phase_list;
+}
 void
 cxxPPassemblage::add(const cxxPPassemblage & addee, LDBLE extensive)
 		//
@@ -282,29 +307,6 @@ cxxPPassemblage::add(const cxxPPassemblage & addee, LDBLE extensive)
 	//cxxNameDouble eltList;
 	this->eltList.add_extensive(addee.eltList, extensive);
 }
-#ifdef SKIP
-cxxPPassemblageComp * cxxPPassemblage::
-Find(const std::string name_in)
-{
-	std::string name(name_in);
-	Utilities::str_tolower(name);
-
-	cxxPPassemblageComp * comp = NULL;
-	std::map<std::string, cxxPPassemblageComp>::iterator it;
-	it = this->pp_assemblage_comps.begin();
-	for ( ; it != this->pp_assemblage_comps.end(); it++)
-	{
-		std::string pname(it->first);
-		Utilities::str_tolower(pname);
-		if (name == pname)
-		{
-			comp = &it->second;
-			break;
-		}
-	}
-	return comp;
-}
-#endif
 cxxPPassemblageComp * cxxPPassemblage::
 Find(const std::string name_in)
 {
@@ -356,7 +358,7 @@ cxxPPassemblage::Deserialize(Dictionary & dictionary, std::vector < int >&ints,
 	this->pp_assemblage_comps.clear();
 	for (int n = 0; n < count; n++)
 	{
-		cxxPPassemblageComp ppc;
+		cxxPPassemblageComp ppc(this->io);
 		ppc.Deserialize(dictionary, ints, doubles, ii, dd);
 		std::string str(ppc.Get_name());
 		this->pp_assemblage_comps[str] = ppc;
diff --git a/PPassemblage.h b/PPassemblage.h
index 5b735ad3..868599c5 100644
--- a/PPassemblage.h
+++ b/PPassemblage.h
@@ -49,7 +49,7 @@ class cxxPPassemblage:public cxxNumKeyword
 	void Set_new_def(bool tf) {this->new_def = tf;}
 
 	cxxPPassemblageComp *Find(const std::string name);
-
+	std::set<std::string> GetPhases(Phreeqc * phreeqc_ptr);
 	void totalize(Phreeqc * phreeqc_ptr);
 	void Serialize(Dictionary & dictionary, std::vector < int >&ints, std::vector < double >&doubles);
 	void Deserialize(Dictionary & dictionary, std::vector < int >&ints, std::vector < double >&doubles, int &ii, int &dd);
diff --git a/PPassemblageComp.cxx b/PPassemblageComp.cxx
index ea35b2b6..4e95552c 100644
--- a/PPassemblageComp.cxx
+++ b/PPassemblageComp.cxx
@@ -13,6 +13,14 @@
 #include "Dictionary.h"
 #include "phqalloc.h"
 
+#if defined(PHREEQCI_GUI)
+#ifdef _DEBUG
+#define new DEBUG_NEW
+#undef THIS_FILE
+static char THIS_FILE[] = __FILE__;
+#endif
+#endif
+
 //////////////////////////////////////////////////////////////////////
 // Construction/Destruction
 //////////////////////////////////////////////////////////////////////
@@ -315,7 +323,7 @@ cxxPPassemblageComp::totalize(Phreeqc * phreeqc_ptr)
 	// component structures
 	if (this->add_formula.size() != 0)
 		return;
-	struct phase *phase_ptr;
+	class phase *phase_ptr;
 	int l;
 	phase_ptr = phreeqc_ptr-> phase_bsearch(this->name.c_str(), &l, FALSE);
 	if (phase_ptr != NULL)
diff --git a/Phreeqc.cpp b/Phreeqc.cpp
index 55e52146..00febed2 100644
--- a/Phreeqc.cpp
+++ b/Phreeqc.cpp
@@ -15,24 +15,48 @@
 #include "Temperature.h"
 #include "SSassemblage.h"
 
-const struct const_iso Phreeqc::iso_defaults[] = {
-	{"13C", -10, 1},
-	{"13C(4)", -10, 1},
-	{"13C(-4)", -50, 5},
-	{"34S", 10, 1},
-	{"34S(6)", 10, 1},
-	{"34S(-2)", -30, 5},
-	{"2H", -28, 1},
-	{"2H(1)", -28, 1},
-	{"2H(0)", -28, 1},
-	{"18O", -5, .1},
-	{"18O(-2)", -5, .1},
-	{"18O(0)", -5, .1},
-	{"87Sr", .71, .01},
-	{"11B", 20, 5}
+#if defined(PHREEQCI_GUI)
+#ifdef _DEBUG
+#define new DEBUG_NEW
+#undef THIS_FILE
+static char THIS_FILE[] = __FILE__;
+#endif
+#endif
+
+//const const_iso Phreeqc::iso_defaults[] = {
+//	{"13C", -10, 1},
+//	{"13C(4)", -10, 1},
+//	{"13C(-4)", -50, 5},
+//	{"34S", 10, 1},
+//	{"34S(6)", 10, 1},
+//	{"34S(-2)", -30, 5},
+//	{"2H", -28, 1},
+//	{"2H(1)", -28, 1},
+//	{"2H(0)", -28, 1},
+//	{"18O", -5, .1},
+//	{"18O(-2)", -5, .1},
+//	{"18O(0)", -5, .1},
+//	{"87Sr", .71, .01},
+//	{"11B", 20, 5}
+//};
+const const_iso Phreeqc::iso_defaults[] = {
+	const_iso("13C", -10, 1),
+	const_iso("13C(4)", -10, 1),
+	const_iso("13C(-4)", -50, 5),
+	const_iso("34S", 10, 1),
+	const_iso("34S(6)", 10, 1),
+	const_iso("34S(-2)", -30, 5),
+	const_iso("2H", -28, 1),
+	const_iso("2H(1)", -28, 1),
+	const_iso("2H(0)", -28, 1),
+	const_iso("18O", -5, .1),
+	const_iso("18O(-2)", -5, .1),
+	const_iso("18O(0)", -5, .1),
+	const_iso("87Sr", .71, .01),
+	const_iso("11B", 20, 5)
 };
 
-const int Phreeqc::count_iso_defaults = (sizeof(iso_defaults) / sizeof(struct const_iso));
+const int Phreeqc::count_iso_defaults = (sizeof(iso_defaults) / sizeof(class const_iso));
 
 Phreeqc::~Phreeqc(void)
 {
@@ -150,7 +174,7 @@ size_t Phreeqc::list_components(std::list<std::string> &list_c)
 		if (it->first == "Charge") continue;
 		char string[MAX_LENGTH];
 		strcpy(string, it->first.c_str());
-		struct master *master_ptr = master_bsearch_primary(string);
+		class master *master_ptr = master_bsearch_primary(string);
 		if (master_ptr == NULL) continue;
 		if (master_ptr->type != AQ) continue;
 		accumulator.add(master_ptr->elt->name, 1);
@@ -158,7 +182,7 @@ size_t Phreeqc::list_components(std::list<std::string> &list_c)
 	// print list
 	for (it = accumulator.begin(); it != accumulator.end(); it++)
 	{
-		struct master *master_ptr = master_bsearch(it->first.c_str());
+		class master *master_ptr = master_bsearch(it->first.c_str());
 		if (master_ptr == NULL) continue;
 		if (master_ptr->type != AQ) continue;
 		if (master_ptr->primary == 0) continue;
@@ -169,8 +193,253 @@ size_t Phreeqc::list_components(std::list<std::string> &list_c)
 	}
 	return(list_c.size());
 }
+size_t Phreeqc::list_EquilibriumPhases(std::list<std::string> &list_pp)
+/*
+*	 Find all elements in any class definition
+*/
+{
+	std::set<std::string> accumulator;
+	// pure phases
+	{
+		std::map<int, cxxPPassemblage>::const_iterator cit = Rxn_pp_assemblage_map.begin();
+		for (; cit != Rxn_pp_assemblage_map.end(); cit++)
+		{
+			cxxPPassemblage entity = cit->second;
+			std::set<std::string> pp = entity.GetPhases(this);
+			std::set<std::string>::iterator ppit = pp.begin();
+			for (; ppit != pp.end(); ppit++)
+			{ 
+				accumulator.insert(*ppit);
+			}
+		}
+	}
+	list_pp.clear();
+	std::set<std::string>::iterator it = accumulator.begin();
+	for (; it != accumulator.end(); it++)
+	{
+		list_pp.insert(list_pp.end(),*it);
+	}
+	return(list_pp.size());
+}
+size_t Phreeqc::list_GasComponents(std::list<std::string> &list_gc)
+/*
+*	 Find all elements in any class definition
+*/
+{
+	std::set<std::string> accumulator;
+	// pure phases
+	{
+		std::map<int, cxxGasPhase>::const_iterator cit = Rxn_gas_phase_map.begin();
+		for (; cit != Rxn_gas_phase_map.end(); cit++)
+		{
+			cxxGasPhase entity = cit->second;
+			std::vector<cxxGasComp> &gc = entity.Get_gas_comps();
+			for (size_t i = 0; i < gc.size(); i++)
+			{
+				int j;
+				phase * p = phase_bsearch(gc[i].Get_phase_name().c_str(), &j, 0);
+				accumulator.insert(p->name);
+			}
+		}
+	}
+	list_gc.clear();
+	std::set<std::string>::iterator it = accumulator.begin();
+	for (; it != accumulator.end(); it++)
+	{
+		list_gc.insert(list_gc.end(), *it);
+	}
+	return(list_gc.size());
+}
+size_t Phreeqc::list_KineticReactions(std::list<std::string> &list_kr)
+/*
+*	 Find all kinetic reactions
+*/
+{
+	std::set<std::string> accumulator;
+	// Kinetics
+	{
+		std::map<int, cxxKinetics>::const_iterator cit = Rxn_kinetics_map.begin();
+		for (; cit != Rxn_kinetics_map.end(); cit++)
+		{
+			cxxKinetics entity = cit->second;
+			for (size_t i = 0; i < entity.Get_kinetics_comps().size(); i++)
+			{
+				std::string ratename = entity.Get_kinetics_comps()[i].Get_rate_name();
+				int j;
+				rate *r = rate_search(ratename.c_str(), &j);
+				if (r != NULL)
+				{
+					accumulator.insert(r->name);
+				}
+			}
+		}
+	}
+	list_kr.clear();
+	std::set<std::string>::iterator it = accumulator.begin();
+	for (; it != accumulator.end(); it++)
+	{
+		list_kr.insert(list_kr.end(), *it);
+	}
+	return(list_kr.size());
+}
+size_t Phreeqc::list_SolidSolutions(std::list<std::string> &list_comps, std::list<std::string> &list_names)
+/*
+*	 Find all elements in any class definition
+*/
+{
+	std::vector< std::set<std::string> > ss_sets;
+	std::vector<std::string> ss_names;
+	// solid solutions
+	std::map<int, cxxSSassemblage>::const_iterator cit = Rxn_ss_assemblage_map.begin();
+	// Fill vectors, ss names and related set of component names
+	for (; cit != Rxn_ss_assemblage_map.end(); cit++)
+	{
+		cxxSSassemblage entity = cit->second;
+		std::map<std::string, cxxSS> &SSs = entity.Get_SSs();
+		std::map<std::string, cxxSS>::iterator ssit = SSs.begin();
+		for (; ssit != SSs.end(); ssit++)
+		{
+			std::string ssname = ssit->second.Get_name();
+			std::set<std::string> accumulator_phases;
+			for (size_t i = 0; i < ssit->second.Get_ss_comps().size(); i++)
+			{
+				std::string pname = ssit->second.Get_ss_comps()[i].Get_name();
+				int j;
+				phase * p = phase_bsearch(pname.c_str(), &j, 0);
+				accumulator_phases.insert(p->name);
+			}
+			ss_names.push_back(ssname);
+			ss_sets.push_back(accumulator_phases);
+		}
+	}
+	// need to merge into exclusive sets of solid solution components
+	bool repeat = true;
+	while (repeat)
+	{
+		repeat = false;
+		for (int i = 0; i < (int) ss_sets.size() - 1; i++)
+		{
+			for (int j = i + 1; j < (int) ss_sets.size(); j++)
+			{
+				// locate any common component
+				std::set<std::string>::iterator it = ss_sets[j].begin();
+				for (; it != ss_sets[j].end(); it++)
+				{
+					if (ss_sets[i].find(*it) != ss_sets[i].end())
+					{
+						repeat = true;
+						break;
+					}
+				}
+				// merge sets and clear second set
+				if (repeat)
+				{
+					for (it = ss_sets[j].begin(); it != ss_sets[j].end(); it++)
+					{
+						ss_sets[i].insert(*it);
+					}
+					ss_sets[j].clear();
+					break;
+				}
+			}
+			if (repeat) break;
+		}
+	}
+	list_comps.clear();
+	list_names.clear();
+	// Write lists
+	for (size_t i = 0; i < ss_sets.size(); i++)
+	{
+		std::set<std::string>::iterator it = ss_sets[i].begin();
+		for (; it != ss_sets[i].end(); it++)
+		{
+			list_names.push_back(ss_names[i]);
+			list_comps.push_back(*it);
+		}
+	}
+	return(list_comps.size());
+}
+size_t Phreeqc::list_Surfaces(std::list<std::string> &list_surftype, std::list<std::string> &list_surfname)
+/*
+*	 Find all surface types and surfaces
+*/
+{
+	std::set<std::pair<std::string,std::string> > accumulator;
+	// Surfaces
+	{
+		std::map<int, cxxSurface>::const_iterator cit = Rxn_surface_map.begin();
+		for (; cit != Rxn_surface_map.end(); cit++)
+		{
+			cxxSurface entity = cit->second;
+			std::vector<cxxSurfaceComp> &scomps = entity.Get_surface_comps();
+			//std::vector<cxxSurfaceCharge> &scharges = entity.Get_surface_charges();
+			for (size_t i = 0; i < scomps.size(); i++)
+			{
+				std::pair<std::string, std::string> p(scomps[i].Get_master_element(), scomps[i].Get_charge_name());
+				accumulator.insert(p);
+			}
+		}
+	}
+	list_surftype.clear();
+	list_surfname.clear();
+	std::set<std::pair<std::string, std::string> >::iterator it = accumulator.begin();
+	for (; it != accumulator.end(); it++)
+	{
+		list_surftype.push_back(it->first);
+		list_surfname.push_back(it->second);
+	}
+	return(list_surfname.size());
+}
+size_t Phreeqc::list_Exchangers(std::list<std::string> &list_exname)
+/*
+*	 Find all exchangers
+*/
+{
+	std::set<std::string> accumulator;
+	// Exchangers
+	std::map<int, cxxExchange>::const_iterator cit = Rxn_exchange_map.begin();
+	for (; cit != Rxn_exchange_map.end(); cit++)
+	{
+		cxxExchange entity = cit->second;
+		std::vector<cxxExchComp> &ecomps = entity.Get_exchange_comps();
+		for (size_t i = 0; i < ecomps.size(); i++)
+		{
+			std::string exname = "";
+			cxxNameDouble nd = ecomps[i].Get_totals();
+			cxxNameDouble::iterator it = nd.begin();
+			for (; it != nd.end(); it++)
+			{
+				class master *m = master_bsearch(it->first.c_str());
+				if (m != NULL)
+				{
+					if (m->type == EX)
+					{
+						exname = it->first;
+						break;
+					}
+				}
+			}
+			if (exname != "")
+			{
+				accumulator.insert(exname);
+			}
+		}
+	}
+	list_exname.clear();
+	std::set< std::string>::iterator it = accumulator.begin();
+	for (; it != accumulator.end(); it++)
+	{
+		list_exname.push_back(*it);
+	}
+	return(list_exname.size());
+}
 Phreeqc::Phreeqc(PHRQ_io *io)
 {
+	user_print = NULL;
+	sformatf_buffer = NULL;
+	basic_interpreter = NULL;
+	count_elts = 0;
+	aphi = NULL;
 	// phrq_io
 	if (io)
 	{
@@ -205,79 +474,19 @@ void Phreeqc::init(void)
 /*
  *	 last model
  */
-	last_model.force_prep           = TRUE;
-	last_model.temperature          = -100;
-	last_model.pressure             = 0;
-	last_model.count_exchange       = -1;
-	last_model.exchange             = NULL;
-	last_model.count_kinetics       = -1;
-	last_model.kinetics             = NULL;
-	last_model.count_gas_phase      = -1;
-	last_model.gas_phase            = NULL;
-	last_model.count_ss_assemblage  = -1;
-	last_model.ss_assemblage        = NULL;
-	last_model.count_pp_assemblage  = -1;
-	last_model.pp_assemblage        = NULL;
-	last_model.add_formula          = NULL;
-	last_model.si                   = NULL;
+	last_model.force_prep           = true;
+	last_model.gas_phase_type       = cxxGasPhase::GP_UNKNOWN;
+	last_model.gas_phase.clear();
+	last_model.ss_assemblage.clear();
+	last_model.pp_assemblage.clear();
+	last_model.add_formula.clear();
+	last_model.si.clear();
 	last_model.dl_type              = cxxSurface::NO_DL;
 	last_model.surface_type         = cxxSurface::UNKNOWN_DL;
-	last_model.only_counter_ions    = FALSE;
-	last_model.thickness            = 1e-8;
-	last_model.count_surface_comp   = -1;
-	last_model.surface_comp         = NULL;
-	last_model.count_surface_charge = -1;
-	last_model.surface_charge       = NULL;
 
 	current_selected_output         = NULL;
 	current_user_punch              = NULL;
 	high_precision                  = false;
-#ifdef SKIP
-	//struct punch punch;
-/*
- *	 Initialize punch
- */
-	punch.in				= FALSE;
-	punch.count_totals		= 0;
-	punch.totals			= 0;
-	punch.count_molalities	= 0;
-	punch.molalities		= 0;
-	punch.count_activities	= 0;
-	punch.activities		= 0;
-	punch.count_pure_phases = 0;
-	punch.pure_phases		= 0;
-	punch.count_si			= 0;
-	punch.si				= 0;
-	punch.count_gases		= 0;
-	punch.gases				= 0;
-	punch.count_s_s			= 0;
-	punch.s_s               = 0;
-	punch.count_kinetics	= 0;
-	punch.kinetics			= 0;
-	punch.count_isotopes	= 0;
-	punch.isotopes			= 0;
-	punch.count_calculate_values = 0;
-	punch.calculate_values	= 0;
-	punch.inverse			= TRUE;
-	punch.sim				= TRUE;
-	punch.state				= TRUE;
-	punch.soln				= TRUE;
-	punch.dist				= TRUE;
-	punch.time				= TRUE;
-	punch.step				= TRUE;
-	punch.rxn				= FALSE;
-	punch.temp				= FALSE;
-	punch.ph				= TRUE;
-	punch.pe				= TRUE;
-	punch.alk				= FALSE;
-	punch.mu				= FALSE;
-	punch.water				= FALSE;
-	punch.high_precision	= FALSE;
-	punch.user_punch		= TRUE;
-	punch.charge_balance	= FALSE;
-	punch.percent_error		= FALSE;
-#endif
-
 	MIN_LM = -30.0;			    /* minimum log molality allowed before molality set to zero */
 	LOG_ZERO_MOLALITY = -30;	/* molalities <= LOG_ZERO_MOLALITY are considered equal to zero */
 	MIN_RELATED_LOG_ACTIVITY = -30;
@@ -309,39 +518,11 @@ void Phreeqc::init(void)
 	/*----------------------------------------------------------------------
 	*   Save
 	*---------------------------------------------------------------------- */
-	count_save_values          = 0;
-	save_values                = NULL;
 	save_init(-1);             // set initial save values
 
-	// auto use
-
-	// copier structures
-	copy_solution.n_user		= copy_solution.start		= copy_solution.end			= 0;
-	copy_solution.count		    = copy_solution.max                                     = 0;
-	copy_pp_assemblage.n_user	= copy_pp_assemblage.start	= copy_pp_assemblage.end	= 0;
-	copy_pp_assemblage.count	= copy_pp_assemblage.max                                = 0;
-	copy_exchange.n_user		= copy_exchange.start		= copy_exchange.end			= 0;
-	copy_exchange.count		    = copy_exchange.max                                     = 0;
-	copy_surface.n_user			= copy_surface.start		= copy_surface.end			= 0;
-	copy_surface.count		    = copy_surface.max                                      = 0;
-	copy_ss_assemblage.n_user	= copy_ss_assemblage.start = copy_ss_assemblage.end		= 0;
-	copy_ss_assemblage.count	= copy_ss_assemblage.max                                = 0;
-	copy_gas_phase.n_user		= copy_gas_phase.start		= copy_gas_phase.end		= 0;
-	copy_gas_phase.count		= copy_gas_phase.max                                    = 0;
-	copy_kinetics.n_user		= copy_kinetics.start		= copy_kinetics.end			= 0;
-	copy_kinetics.count		    = copy_kinetics.max                                     = 0;
-	copy_mix.n_user				= copy_mix.start			= copy_mix.end				= 0;
-	copy_mix.count		        = copy_mix.max                                          = 0;
-	copy_reaction.n_user		= copy_reaction.start		= copy_reaction.end			= 0;
-	copy_reaction.count		    = copy_reaction.max                                     = 0;
-	copy_temperature.n_user		= copy_temperature.start	= copy_temperature.end		= 0;
-	copy_temperature.count		= copy_temperature.max                                  = 0;
-	copy_pressure.n_user		= copy_pressure.start		= copy_pressure.end			= 0;
-	copy_pressure.count		    = copy_pressure.max                                     = 0;
 	/*----------------------------------------------------------------------
 	*   Inverse
 	*---------------------------------------------------------------------- */
-	inverse					= NULL;
 	count_inverse			= 0;
 	/*----------------------------------------------------------------------
 	*   Mix
@@ -375,30 +556,10 @@ void Phreeqc::init(void)
 	/*----------------------------------------------------------------------
 	*   Species_list
 	*---------------------------------------------------------------------- */
-	count_species_list      = 0;
-	max_species_list        = 0;
-	species_list            = NULL;
 	/*----------------------------------------------------------------------
 	*   Jacobian and Mass balance lists
 	*---------------------------------------------------------------------- */
-	count_sum_jacob0        = 0;
-	max_sum_jacob0          = 0;
-	sum_jacob0              = NULL;	
-	count_sum_mb1           = 0;
-	max_sum_mb1             = 0;
-	sum_mb1                 = NULL;	
-	count_sum_jacob1        = 0;
-	max_sum_jacob1          = 0;
-	sum_jacob1              = NULL;
-	count_sum_mb2           = 0;
-	max_sum_mb2             = 0;
-	sum_mb2                 = NULL;
-	count_sum_jacob2        = 0;
-	max_sum_jacob2          = 0;
-	sum_jacob2              = NULL;
-	count_sum_delta         = 0;
-	max_sum_delta           = 0;
-	sum_delta               = NULL;
+
 	/*----------------------------------------------------------------------
 	*   Solution
 	*---------------------------------------------------------------------- */
@@ -408,9 +569,7 @@ void Phreeqc::init(void)
 	/*----------------------------------------------------------------------
 	*   Global solution
 	*---------------------------------------------------------------------- */
-	title_x                 = NULL;
 	new_x                   = FALSE;
-	description_x			= NULL;
 	tc_x                    = 0;
 	tk_x                    = 0;
 	patm_x                  = 1;
@@ -431,7 +590,6 @@ void Phreeqc::init(void)
 	mass_water_aq_x         = 0;
 	mass_water_surfaces_x   = 0;
 	mass_water_bulk_x       = 0;
-	units_x					= NULL;
 	// auto pe_x
 	// auto isotopes_x
 	// auto default_pe_x
@@ -446,7 +604,6 @@ void Phreeqc::init(void)
 	*   Transport data
 	*---------------------------------------------------------------------- */
 	count_cells              = 1;
-	cell_data_max_cells      = count_cells;
 	count_shifts             = 1;
 	ishift                   = 1;
 	bcon_first = bcon_last   = 3;
@@ -458,18 +615,19 @@ void Phreeqc::init(void)
 	heat_diffc               = -0.1;
 	cell                     = 0;
 	mcd_substeps             = 1.0;
-	stag_data                = NULL;
 	print_modulus            = 1;
 	punch_modulus            = 1;
 	dump_in                  = FALSE;
 	dump_modulus             = 0;
 	transport_warnings       = TRUE;
-	cell_data                = NULL;
 	old_cells                = 0;
 	max_cells                = 0;
 	all_cells                = 0;
 	multi_Dflag              = FALSE;
 	interlayer_Dflag         = FALSE;
+	implicit                 = FALSE;
+	max_mixf                 = 1.0;
+	min_dif_LM               = -30.0;
 	default_Dw               = 0;
 	correct_Dw               = 0;
 	multi_Dpor               = 0;
@@ -487,10 +645,8 @@ void Phreeqc::init(void)
 	count_ad_shifts          = 1;
 	print_ad_modulus         = 1;
 	punch_ad_modulus         = 1;
-	advection_punch          = NULL;
 	advection_kin_time       = 0.0;
 	advection_kin_time_defined = FALSE;
-	advection_print          = NULL;
 	advection_warnings       = TRUE;
 	/*----------------------------------------------------------------------
 	*   Tidy data
@@ -513,31 +669,14 @@ void Phreeqc::init(void)
 	/*----------------------------------------------------------------------
 	*   Elements
 	*---------------------------------------------------------------------- */
-	elements                 = NULL;
-	count_elements           = 0;
-	max_elements             = MAX_ELEMENTS;
 	element_h_one            = NULL;
 	/*----------------------------------------------------------------------
 	*   Element List
 	*---------------------------------------------------------------------- */
-	elt_list                 = NULL;
 	count_elts               = 0;
-	max_elts                 = MAX_ELTS;
 	/*----------------------------------------------------------------------
 	*   Species
 	*---------------------------------------------------------------------- */
-	logk                     = NULL;
-	count_logk               = 0;
-	max_logk                 = MAX_S;
-	moles_per_kilogram_string= NULL;
-	pe_string                = NULL;
-	s                        = NULL;
-	count_s                  = 0;
-	max_s                    = MAX_S;
-	// auto s_diff_layer;
-	s_x                      = NULL;
-	count_s_x                = 0;
-	max_s_x                  = 0;
 	s_h2o					= NULL;
 	s_hplus					= NULL;
 	s_h3oplus				= NULL;
@@ -548,20 +687,14 @@ void Phreeqc::init(void)
 	/*----------------------------------------------------------------------
 	*   Phases
 	*---------------------------------------------------------------------- */
-	phases					= NULL;
-	count_phases            = 0;
-	max_phases              = MAX_PHASES;
+
 	/*----------------------------------------------------------------------
 	*   Master species
 	*---------------------------------------------------------------------- */
-	master                  = NULL;
-	dbg_master              = NULL;
-	count_master            = 0;
-	max_master              = MAX_MASTER;
+
 	/*----------------------------------------------------------------------
 	*   Unknowns
 	*---------------------------------------------------------------------- */
-	x                       = NULL;
 	count_unknowns          = 0;
 	max_unknowns            = 0;
 	ah2o_unknown            = NULL;
@@ -585,7 +718,6 @@ void Phreeqc::init(void)
 	*   Reaction work space
 	*---------------------------------------------------------------------- */
 	// struct trxn;	
-	trxn.token				= 0;
 	for (int i = 0; i < MAX_LOG_K_INDICES; i++)
 	{
 		trxn.logk[i] = 0;
@@ -595,11 +727,7 @@ void Phreeqc::init(void)
 		trxn.dz[i] = 0;
 	}
 	count_trxn              = 0;
-	max_trxn                = MAX_TRXN;
 
-	mb_unknowns             = NULL;
-	count_mb_unknowns       = 0;
-	max_mb_unknowns         = MAX_TRXN;
 	/* ----------------------------------------------------------------------
 	*   Print
 	* ---------------------------------------------------------------------- */
@@ -647,8 +775,6 @@ void Phreeqc::init(void)
 	/* ----------------------------------------------------------------------
 	*   RATES
 	* ---------------------------------------------------------------------- */
-	rates                   = NULL;
-	count_rates				= 0;
 	rate_m					= 0;
 	rate_m0					= 0;
 	rate_time				= 0;
@@ -663,18 +789,13 @@ void Phreeqc::init(void)
 	/* ----------------------------------------------------------------------
 	*   USER PRINT COMMANDS
 	* ---------------------------------------------------------------------- */
-	user_print				= NULL;
-#ifdef SKIP
-	user_punch				= NULL;
-	user_punch_headings		= NULL;
-	user_punch_count_headings = 0;
-#endif
+	//user_print				= NULL;
 	n_user_punch_index      = 0;
 	fpunchf_user_s_warning  = 0;
 	fpunchf_user_buffer[0]  = 0;
 
 #if defined PHREEQ98 
-	struct rate *user_graph;
+	class rate *user_graph;
 	char **user_graph_headings;
 	int user_graph_count_headings;
 #endif
@@ -695,16 +816,15 @@ void Phreeqc::init(void)
 	stop_program            = FALSE;
 	incremental_reactions   = FALSE;
 	count_strings           = 0;
-	array					= NULL;
-	delta					= NULL;
-	residual				= NULL;
 	input_error             = 0;
 	next_keyword            = Keywords::KEY_NONE;
 	parse_error             = 0;
 	paren_count             = 0;
 	iterations              = 0;
 	gamma_iterations        = 0;
+	density_iterations = 0;
 	run_reactions_iterations= 0;
+	overall_iterations      = 0;
 	max_line				= MAX_LINE;
 	line                    = NULL;
 	line_save				= NULL;
@@ -712,6 +832,8 @@ void Phreeqc::init(void)
 	debug_model             = FALSE;
 	debug_prep              = FALSE;
 	debug_set               = FALSE;
+	debug_mass_action       = FALSE;
+	debug_mass_balance      = FALSE;
 	debug_diffuse_layer     = FALSE;
 	debug_inverse           = FALSE;
 #ifdef USE_LONG_DOUBLE
@@ -750,76 +872,32 @@ void Phreeqc::init(void)
 	numerical_deriv			= FALSE;
 	count_total_steps       = 0;
 	phast                   = FALSE;
-	llnl_temp				= 0;
-	llnl_count_temp			= 0;
-	llnl_adh				= 0;
-	llnl_count_adh			= 0;
-	llnl_bdh				= 0;
-	llnl_count_bdh			= 0;
-	llnl_bdot				= 0;
-	llnl_count_bdot			= 0;
-	llnl_co2_coefs			= 0;
-	llnl_count_co2_coefs	= 0;
+	output_newline          = true;
 	//selected_output_file_name = NULL;
 	dump_file_name			= NULL;
 	remove_unstable_phases  = FALSE;
 	// auto screen_string;
 	spread_length           = 10;
-	/* ---------------------------------------------------------------------- */
-	/*
-	*   Hash definitions
-	*/
-	// auto strings_map;
-#ifdef HASH
-	// auto strings_hash;
-#endif
-	elements_hash_table     = NULL;
-	species_hash_table      = NULL;
-	phases_hash_table       = NULL;
-	logk_hash_table         = NULL;
-	master_isotope_hash_table = NULL;
 	/* ----------------------------------------------------------------------
 	*   ISOTOPES
 	* ---------------------------------------------------------------------- */
-	count_master_isotope	= 0;
-	master_isotope			= NULL;
-	max_master_isotope		= MAX_ELTS;
 	initial_solution_isotopes = FALSE;
-	count_calculate_value	= 0;
-	calculate_value			= NULL;
-	max_calculate_value		= MAX_ELTS;
-	calculate_value_hash_table = NULL;	
-	count_isotope_ratio		= 0;
-	isotope_ratio			= 0;
-	max_isotope_ratio		= MAX_ELTS;
-	isotope_ratio_hash_table = 0;	
-	count_isotope_alpha		= 0;
-	isotope_alpha			= 0;
-	max_isotope_alpha		= MAX_ELTS;
-	isotope_alpha_hash_table = 0;
-
 
 	phreeqc_mpi_myself		= 0;
 	first_read_input		= TRUE;
-	user_database			= NULL;
-	//have_punch_name			= FALSE;
 	print_density		    = 0;
 	print_viscosity		    = 0;
-	zeros                   = NULL;	
-	zeros_max			    = 1;
 	cell_pore_volume	    = 0;
 	cell_volume			    = 0;
 	cell_porosity		    = 0;
 	cell_saturation		    = 0;
-	sys                     = NULL;
-	count_sys               = 0;
-	max_sys                 = 0;
 	sys_tot                 = 0;
 
 	V_solutes               = 0.0;
 	viscos                  = 0.0;
 	viscos_0                = 0.0;
-	rho_0                   = 0;
+	viscos_0_25             = 0.0;
+	rho_0                   = 0.0;
 	kappa_0                 = 0.0;
 	p_sat                   = 0.0;
 	eps_r                   = EPSILON;
@@ -836,18 +914,11 @@ void Phreeqc::init(void)
 	/* phqalloc.cpp ------------------------------- */
 	s_pTail                 = NULL;
 	/* Basic */
-	basic_interpreter       = NULL;
+	//basic_interpreter       = NULL;
 	basic_callback_ptr      = NULL;
 	basic_callback_cookie   = NULL;
 	basic_fortran_callback_ptr  = NULL;
 
-	/* cl1.cpp ------------------------------- */
-	x_arg                   = NULL; 
-	res_arg                 = NULL; 
-	scratch                 = NULL;
-	x_arg_max               = 0; 
-	res_arg_max             = 0; 
-	scratch_max             = 0;
 #ifdef SKIP
 	/* dw.cpp ------------------------------- */
 	/* COMMON /QQQQ/ */	
@@ -886,8 +957,6 @@ void Phreeqc::init(void)
 	max_row_count           = 50;
 	max_column_count        = 50;
 	carbon                  = FALSE;
-	col_name                = NULL;
-	row_name                = NULL;
 	count_rows              = 0;
 	count_optimize          = 0;
 	col_phases              = 0;
@@ -905,18 +974,6 @@ void Phreeqc::init(void)
 	row_epsilon             = 0;
 	row_isotope_epsilon     = 0;
 	row_water               = 0;
-	inv_zero                = NULL;
-	array1                  = 0;
-	inv_res                 = NULL;
-	inv_delta1              = NULL;
-	delta2                  = NULL;
-	delta3                  = NULL;
-	inv_cu                  = NULL;
-	delta_save              = NULL;
-	min_delta               = NULL;
-	max_delta               = NULL;
-	inv_iu                  = NULL;
-	inv_is                  = NULL;
 	klmd                    = 0;
 	nklmd                   = 0;
 	n2d                     = 0;
@@ -927,11 +984,6 @@ void Phreeqc::init(void)
 	max_pct                 = 0;
 	scaled_error            = 0;
 	master_alk              = NULL;
-	row_back                = NULL;
-	col_back                = NULL;
-	good                    = NULL;
-	bad                     = NULL;
-	minimal                 = NULL;
 	max_good                = 0;
 	max_bad                 = 0;
 	max_minimal             = 0;
@@ -972,40 +1024,18 @@ void Phreeqc::init(void)
 	kinetics_cvode_mem      = NULL;
 	cvode_pp_assemblage_save= NULL;
 	cvode_ss_assemblage_save= NULL;
-	m_original              = NULL;
-	m_temp                  = NULL;
-	rk_moles                = NULL;
 	set_and_run_attempt     = 0;
-	x0_moles                = NULL;
 	/* model.cpp ------------------------------- */
 	gas_in                  = FALSE;
 	min_value               = 1e-10;
-	normal                  = NULL;
-	ineq_array              = NULL;
-	res                     = NULL;
-	cu                      = NULL;
-	zero                    = NULL;
-	delta1                  = NULL;
-	iu                      = NULL;
-	is                      = NULL;
-	back_eq                 = NULL;
-	normal_max              = 0;
-	ineq_array_max          = 0;
-	res_max                 = 0;
-	cu_max                  = 0;
-	zero_max                = 0;
-	delta1_max              = 0;
-	iu_max                  = 0;
-	is_max                  = 0;
-	back_eq_max             = 0;
+
 	/* phrq_io_output.cpp ------------------------------- */
 	forward_output_to_log   = 0;
 	/* phreeqc_files.cpp ------------------------------- */
-		default_data_base       = string_duplicate("phreeqc.dat");
-#ifdef PHREEQ98
-	int outputlinenr;
-	char *LogFileNameC;
-	char progress_str[512];
+#ifdef NPP
+	default_data_base = "c:\\phreeqc\\database\\phreeqc.dat";
+#else
+	default_data_base = "phreeqc.dat";
 #endif
 	/* Pitzer  */	
 	pitzer_model			= FALSE;
@@ -1019,19 +1049,11 @@ void Phreeqc::init(void)
 	AW                      = 0;
 	VP                      = 0;
 	DW0                     = 0;
-	pitz_params				= NULL;
-	count_pitz_param		= 0;
-	max_pitz_param			= 100;
 	// auto pitz_param_map
-	theta_params			= 0;
-	count_theta_param		= 0;
-	max_theta_param			= 100;
 	use_etheta				= TRUE;
 	OTEMP					= -100.;
 	OPRESS					= -100.;
-	A0                      = 0;	
-	aphi                    = NULL;
-	spec                    = NULL;
+	A0                      = 0;
 	cations                 = NULL;
 	anions                  = NULL;
 	neutrals                = NULL;
@@ -1044,36 +1066,21 @@ void Phreeqc::init(void)
 	mcb0                    = NULL;
 	mcb1                    = NULL;
 	mcc0                    = NULL;
-	IPRSNT                  = NULL;
-	M                       = NULL;
-	LGAMMA                  = NULL;
 	for (int i = 0; i < 23; i++)
 	{
 		BK[i]				= 0.0;
 		DK[i]				= 0.0;
 	}
-#ifdef PHREEQ98
-	int connect_simulations, graph_initial_solutions;
-	int shifts_as_points;
-	int chart_type;
-	int ShowChart;
-	int RowOffset, ColumnOffset;
-#endif
 	dummy                   = 0;
 	/* print.cpp ------------------------------- */
-	sformatf_buffer = (char *) PHRQ_malloc(256 * sizeof(char));
+	if (sformatf_buffer != NULL)
+	{
+		sformatf_buffer = (char*)free_check_null(sformatf_buffer);
+	}
+	sformatf_buffer = (char *) PHRQ_calloc(256 , sizeof(char));
 	if (sformatf_buffer == NULL) 
 			malloc_error();
-		sformatf_buffer_size = 256;
-#ifdef PHREEQ98
-	int colnr, rownr;
-	int graph_initial_solutions;
-	int prev_advection_step, prev_transport_step;	/*, prev_reaction_step */
-	/* int shifts_as_points; */
-	int chart_type;
-	int AddSeries;
-	int FirstCallToUSER_GRAPH;
-#endif
+	sformatf_buffer_size = 256;
 	/* read.cpp */
 	prev_next_char          = NULL;
 #if defined PHREEQ98 
@@ -1087,10 +1094,7 @@ void Phreeqc::init(void)
 	/* readtr.cpp */
 	// auto dump_file_name_cpp;
 	/* sit.cpp ------------------------------- */
-	sit_params              = NULL;
-	count_sit_param			= 0;
-	max_sit_param			= 100;
-	// auto sit_param_map	
+
 	sit_A0                  = 0;
 	sit_count_cations       = 0;
 	sit_count_anions        = 0;
@@ -1098,9 +1102,6 @@ void Phreeqc::init(void)
 	sit_MAXCATIONS          = 0;
 	sit_FIRSTANION          = 0;
 	sit_MAXNEUTRAL          = 0;
-	sit_IPRSNT              = NULL;
-	sit_M                   = NULL;
-	sit_LGAMMA              = NULL;
 	/* tidy.cpp ------------------------------- */
 	a0                      = 0;
 	a1                      = 0;
@@ -1109,7 +1110,7 @@ void Phreeqc::init(void)
 	/* tally.cpp ------------------------------- */
 	t_buffer                = NULL;
 	tally_count_component   = 0;
-	tally_table             = NULL;
+	//tally_table             = NULL;
 	count_tally_table_columns = 0;
 	count_tally_table_rows  = 0;
 	/* transport.cpp ------------------------------- */
@@ -1137,19 +1138,13 @@ void Phreeqc::init(void)
 	heat_mix_f_m            = 0;
 	warn_MCD_X              = 0;
 	warn_fixed_Surf         = 0;
-#ifdef PHREEQ98
-	int AutoLoadOutputFile, CreateToC;
-	int ProcessMessages, ShowProgress, ShowProgressWindow, ShowChart;
-	int outputlinenr;
-	int stop_calculations;
-	char err_str98[80];
-#endif
 	/* utilities.cpp ------------------------------- */
 	spinner                 = 0;
 	// keycount;
+	keycount.resize(Keywords::KEY_COUNT_KEYWORDS);
 	for (int i = 0; i < Keywords::KEY_COUNT_KEYWORDS; i++)
 	{
-		keycount.push_back(0);
+		keycount[i] = 0;
 	}
 
 	return;
@@ -1157,373 +1152,257 @@ void Phreeqc::init(void)
 /*-----------------------------------------------------*/
 Phreeqc::Phreeqc(const Phreeqc &src)
 {
-	this->phrq_io = src.phrq_io;
+	user_print = NULL;
+	sformatf_buffer = NULL;
+	basic_interpreter = NULL;
+	count_elts = 0;
+	aphi = NULL;
+	//this->phrq_io = src.phrq_io;
+	this->phrq_io = &this->ioInstance;
 	this->init();
 	this->initialize();
 	InternalCopy(&src);
 }
 void
-Phreeqc::InternalCopy(const Phreeqc *pSrc)
+Phreeqc::InternalCopy(const Phreeqc* pSrc)
 {
 	// phrq_io
-	/*
-	if (io)
-	{
-		this->phrq_io = io;
-	}
-	else
-	{
-		this->phrq_io = &this->ioInstance;
-	}
-	*/
+	//this->phrq_io = new PHRQ_io;
+	same_model = FALSE;
+	current_tc = pSrc->current_tc;
+	current_pa = pSrc->current_pa;
+	current_mu = pSrc->current_mu;
+	mu_terms_in_logk = pSrc->mu_terms_in_logk;
 
-	same_model                      = FALSE;
-	current_tc                      = pSrc->current_tc;
-	current_pa                      = pSrc->current_pa;
-	current_mu                      = pSrc->current_mu;
-	mu_terms_in_logk                = pSrc->mu_terms_in_logk;
-
-	MIN_LM = pSrc->MIN_LM;			    /* minimum log molality allowed before molality set to zero */
-	LOG_ZERO_MOLALITY = pSrc->LOG_ZERO_MOLALITY;	/* molalities <= LOG_ZERO_MOLALITY are considered equal to zero */
-	MIN_RELATED_LOG_ACTIVITY = pSrc->MIN_RELATED_LOG_ACTIVITY;
-	MIN_TOTAL = pSrc->MIN_TOTAL;
-	MIN_TOTAL_SS = pSrc->MIN_TOTAL_SS;
-	MIN_RELATED_SURFACE = pSrc->MIN_RELATED_SURFACE;
 	/* ----------------------------------------------------------------------
 	*   STRUCTURES
 	* ---------------------------------------------------------------------- */
-/*
- *	 last model
- */
-	//-- skip last model, accept init
-
-/*
- *	 Initialize punch
- */
-	//-- skip punch, accept init
+	//last_model, accept init
 	high_precision = pSrc->high_precision;
-
+	// Maps
 	Rxn_temperature_map = pSrc->Rxn_temperature_map;
 	Rxn_pressure_map = pSrc->Rxn_pressure_map;
-
-	/* ----------------------------------------------------------------------
-	*   Surface
-	* --------------------------------------------------------------------- */
-	g_iterations               = -1;
-	G_TOL                      = 1e-8;
+	g_iterations = -1;
+	G_TOL = pSrc->G_TOL;
 	Rxn_surface_map = pSrc->Rxn_surface_map;
-	// auto charge_group_map;
-	/*
-	change_surf_count          = 0;
-	change_surf                = NULL;
-	*/
-	/* ----------------------------------------------------------------------
-	*   Exchange
-	* ---------------------------------------------------------------------- */
-	Rxn_exchange_map = pSrc->Rxn_exchange_map;
-
-	/* ----------------------------------------------------------------------
-	*   Kinetics
-	* ---------------------------------------------------------------------- */
-	Rxn_kinetics_map = pSrc->Rxn_kinetics_map;
-
-	/*----------------------------------------------------------------------
-	*   Save
-	*---------------------------------------------------------------------- */
-	count_save_values          = 0;
-	/*
-	save_values                = NULL;	
-	save_init(-1);             // set initial save values
-	*/
-
-	// auto use
-
-	// copier structures
-	//-- skip copier, accept init
-
-	/*----------------------------------------------------------------------
-	*   Inverse
-	*---------------------------------------------------------------------- */
-	
-	/*
-	inverse					= NULL;
-	*/
-	count_inverse			= 0;
-	/*----------------------------------------------------------------------
-	*   Mix
-	*---------------------------------------------------------------------- */
-	// Should be empty after each END
-	// auto Rxn_mix_map;
-	// auto Dispersion_mix_map;
-	// auto Rxn_solution_mix_map;
-	// auto Rxn_exchange_mix_map;
-	// auto Rxn_gas_phase_mix_map;
-	// auto Rxn_kinetics_mix_map;
-	// auto Rxn_pp_assemblage_mix_map;
-	// auto Rxn_ss_assemblage_mix_map;
-	// auto Rxn_surface_mix_map;
-	/*----------------------------------------------------------------------
-	*   Irreversible reaction
-	*---------------------------------------------------------------------- */
-	Rxn_reaction_map = pSrc->Rxn_reaction_map;
-	run_cells_one_step = pSrc->run_cells_one_step;
-	/*----------------------------------------------------------------------
-	*   Gas phase
-	*---------------------------------------------------------------------- */
-	Rxn_gas_phase_map = pSrc->Rxn_gas_phase_map;
-	/*----------------------------------------------------------------------
-	*   Solid solution
-	*---------------------------------------------------------------------- */
-	Rxn_ss_assemblage_map = pSrc->Rxn_ss_assemblage_map;
-	/*----------------------------------------------------------------------
-	*   Pure-phase assemblage
-	*---------------------------------------------------------------------- */
-	Rxn_pp_assemblage_map = pSrc->Rxn_pp_assemblage_map;
-	/*----------------------------------------------------------------------
-	*   Species_list
-	*---------------------------------------------------------------------- */
-	/*
-	count_species_list      = 0;
-	max_species_list        = 0;
-	species_list            = NULL;
-	*/
-	/*----------------------------------------------------------------------
-	*   Jacobian and Mass balance lists
-	*---------------------------------------------------------------------- */
-	/*
-	count_sum_jacob0        = 0;
-	max_sum_jacob0          = 0;
-	sum_jacob0              = NULL;	
-	count_sum_mb1           = 0;
-	max_sum_mb1             = 0;
-	sum_mb1                 = NULL;	
-	count_sum_jacob1        = 0;
-	max_sum_jacob1          = 0;
-	sum_jacob1              = NULL;
-	count_sum_mb2           = 0;
-	max_sum_mb2             = 0;
-	sum_mb2                 = NULL;
-	count_sum_jacob2        = 0;
-	max_sum_jacob2          = 0;
-	sum_jacob2              = NULL;
-	count_sum_delta         = 0;
-	max_sum_delta           = 0;
-	sum_delta               = NULL;
-	*/
-	/*----------------------------------------------------------------------
-	*   Solution
-	*---------------------------------------------------------------------- */
-	Rxn_solution_map = pSrc->Rxn_solution_map;
-	save_species = pSrc->save_species;
-	// auto Rxn_solution_map;
-	// auto unnumbered_solutions;
-	/*----------------------------------------------------------------------
-	*   Global solution
-	*---------------------------------------------------------------------- */
-	/*
-	title_x                 = NULL;
-	new_x                   = FALSE;
-	description_x			= NULL;
-	tc_x                    = 0;
-	tk_x                    = 0;
-	patm_x                  = 1;
-	last_patm_x             = 1;
-	numerical_fixed_volume  = false;
-	force_numerical_fixed_volume = false;
-	//switch_numerical        = false;
-	ph_x                    = 0;
-	solution_pe_x           = 0;
-	mu_x                    = 0;
-	ah2o_x                  = 1.0;
-	density_x               = 0;
-	total_h_x               = 0;
-	total_o_x               = 0;
-	cb_x                    = 0;
-	total_ions_x            = 0;
-	mass_water_aq_x         = 0;
-	mass_water_surfaces_x   = 0;
-	mass_water_bulk_x       = 0;
-	units_x					= NULL;
-	*/
-	// auto pe_x
-	// auto isotopes_x
-	// auto default_pe_x
-	/*
-	dl_type_x                = cxxSurface::NO_DL;
-	total_carbon             = 0;
-	total_co2                = 0;
-	total_alkalinity         = 0;
-	gfw_water                = 0;
-	step_x                   = 0;
-	kin_time_x               = 0;
-	*/
-	/*----------------------------------------------------------------------
-	*   Transport data
-	*---------------------------------------------------------------------- */
-	count_cells              = pSrc->count_cells;
-	cell_data_max_cells      = pSrc->cell_data_max_cells;
-	count_shifts             = pSrc->count_shifts;
-	ishift                   = pSrc->ishift;
-	bcon_first				 = pSrc->bcon_first;
-	bcon_last				 = pSrc->bcon_last;
-	correct_disp             = pSrc->correct_disp;
-	tempr                    = pSrc->tempr;
-	timest                   = pSrc->timest;
-	simul_tr                 = pSrc->simul_tr;
-	diffc                    = pSrc->diffc;
-	heat_diffc               = pSrc->heat_diffc;
-	cell                     = pSrc->cell;
-	mcd_substeps             = pSrc->mcd_substeps;
-	/* stag_data */
-	memcpy(stag_data, pSrc->stag_data, sizeof(struct stag_data));
-	print_modulus            = pSrc->print_modulus;
-	punch_modulus            = pSrc->punch_modulus;
-	dump_in                  = pSrc->dump_in;
-	dump_modulus             = pSrc->dump_modulus;
-	transport_warnings       = pSrc->transport_warnings;
-	/* cell_data */
-	if (count_cells > 0)
+	change_surf_count = pSrc->change_surf_count;
+	change_surf = change_surf_alloc(change_surf_count + 1);
+	for (int ii = 0; ii < change_surf_count; ii++)
 	{
-		cell_data = (struct cell_data *) free_check_null(cell_data);
-		cell_data = (struct cell_data *) PHRQ_malloc((size_t) ((count_cells + 2) * sizeof(struct cell_data)));
-		if (cell_data == NULL) malloc_error();
-		memcpy(cell_data, pSrc->cell_data, ((size_t) ((count_cells + 2) * sizeof(struct cell_data))));
+		change_surf[ii].comp_name = string_hsave(pSrc->change_surf[ii].comp_name);
+		change_surf[ii].fraction = pSrc->change_surf[ii].fraction;
+		change_surf[ii].new_comp_name = string_hsave(pSrc->change_surf[ii].new_comp_name);
+		change_surf[ii].new_Dw = pSrc->change_surf[ii].new_Dw;
+		change_surf[ii].cell_no = pSrc->change_surf[ii].cell_no;
+		change_surf[ii].next = pSrc->change_surf[ii].next;
 	}
+	Rxn_exchange_map = pSrc->Rxn_exchange_map;
+	Rxn_kinetics_map = pSrc->Rxn_kinetics_map;
+	use_kinetics_limiter = pSrc->use_kinetics_limiter;
+	save_values = pSrc->save_values;
+	save = pSrc->save;
+	//class copier copy_solution;
+	//class copier copy_pp_assemblage;
+	//class copier copy_exchange;
+	//class copier copy_surface;
+	//class copier copy_ss_assemblage;
+	//class copier copy_gas_phase;
+	//class copier copy_kinetics;
+	//class copier copy_mix;
+	//class copier copy_reaction;
+	//class copier copy_temperature;
+	//class copier copy_pressure;
+	//	Inverse not implemented
+	//std::vector<class inverse> inverse;
+	count_inverse = 0;
+	//   Mix
+	Rxn_mix_map = pSrc->Rxn_mix_map;
+	Dispersion_mix_map = pSrc->Dispersion_mix_map;
+	Rxn_solution_mix_map = pSrc->Rxn_solution_mix_map;
+	Rxn_exchange_mix_map = pSrc->Rxn_exchange_mix_map;
+	Rxn_gas_phase_mix_map = pSrc->Rxn_gas_phase_mix_map;
+	Rxn_kinetics_mix_map = pSrc->Rxn_kinetics_mix_map;
+	Rxn_pp_assemblage_mix_map = pSrc->Rxn_pp_assemblage_mix_map;
+	Rxn_ss_assemblage_mix_map = pSrc->Rxn_ss_assemblage_mix_map;
+	Rxn_surface_mix_map = pSrc->Rxn_surface_mix_map;
+	//List new definitions
+	//std::set<int> Rxn_new_exchange;
+	//std::set<int> Rxn_new_gas_phase;
+	//std::set<int> Rxn_new_kinetics;     // not used
+	//std::set<int> Rxn_new_mix;          // not used
+	//std::set<int> Rxn_new_pp_assemblage;
+	//std::set<int> Rxn_new_pressure;     // not used
+	//std::set<int> Rxn_new_reaction;     // not used
+	//std::set<int> Rxn_new_solution;
+	//std::set<int> Rxn_new_ss_assemblage;
+	//std::set<int> Rxn_new_surface;
+	//std::set<int> Rxn_new_temperature;  // not used
+	Rxn_reaction_map = pSrc->Rxn_reaction_map;
+	Rxn_gas_phase_map = pSrc->Rxn_gas_phase_map;
+	Rxn_ss_assemblage_map = pSrc->Rxn_ss_assemblage_map;
+	Rxn_pp_assemblage_map = pSrc->Rxn_pp_assemblage_map;
+
+	std::vector<class species_list> species_list;
+	// will be rebuilt
+	//std::vector<class list0> sum_jacob0;	
+	//std::vector<class list1> sum_mb1; 
+	//std::vector<class list1> sum_jacob1;	
+	//std::vector<class list2> sum_mb2; 
+	//std::vector<class list2> sum_jacob2; 
+	//std::vector<class list2> sum_delta; 
+	// Solution
+	Rxn_solution_map = pSrc->Rxn_solution_map;
+	unnumbered_solutions = pSrc->unnumbered_solutions;
+	save_species = pSrc->save_species;
+	// Global solution
+	title_x = pSrc->title_x;
+	last_title_x = pSrc->last_title_x;
+	//new_x                   = FALSE;
+	description_x = pSrc->description_x;
+	//new_x                   = FALSE;
+	description_x = pSrc->description_x;
+	//tc_x                    = 0;
+	//tk_x                    = 0;
+	//patm_x                  = 1;
+	//last_patm_x             = 1;
+	//numerical_fixed_volume  = false;
+	//force_numerical_fixed_volume = false;
+	//ph_x                    = 0;
+	//solution_pe_x           = 0;
+	//mu_x                    = 0;
+	//ah2o_x                  = 1.0;
+	//density_x               = 0;
+	//total_h_x               = 0;
+	//total_o_x               = 0;
+	//cb_x                    = 0;
+	//total_ions_x            = 0;
+	//mass_water_aq_x         = 0;
+	//mass_water_surfaces_x   = 0;
+	//mass_water_bulk_x       = 0;
+	//units_x
+	//pe_x
+	//isotopes_x
+	//default_pe_x
+	//dl_type_x                = cxxSurface::NO_DL;
+	//total_carbon             = 0;
+	//total_co2                = 0;
+	//total_alkalinity         = 0;
+	gfw_water = pSrc->gfw_water;
+	//step_x                   = 0;
+	//kin_time_x               = 0;
+	//   Transport data
+	count_cells = pSrc->count_cells;
+	count_shifts = pSrc->count_shifts;
+	ishift = pSrc->ishift;
+	bcon_first = pSrc->bcon_first;
+	bcon_last = pSrc->bcon_last;
+	correct_disp = pSrc->correct_disp;
+	tempr = pSrc->tempr;
+	timest = pSrc->timest;
+	simul_tr = pSrc->simul_tr;
+	diffc = pSrc->diffc;
+	heat_diffc = pSrc->heat_diffc;
+	cell = pSrc->cell;
+	mcd_substeps = pSrc->mcd_substeps;
+	stag_data = pSrc->stag_data;
+	print_modulus = pSrc->print_modulus;
+	punch_modulus = pSrc->punch_modulus;
+	dump_in = pSrc->dump_in;
+	dump_modulus = pSrc->dump_modulus;
+	transport_warnings = pSrc->transport_warnings;
+	// cell_data 
+	cell_data = pSrc->cell_data;
 	old_cells = pSrc->old_cells;
 	max_cells = pSrc->max_cells;
+	if (stag_data.count_stag > 0)
+	{
+		max_cells = (max_cells - 2) / (1 + stag_data.count_stag);
+	}
 	all_cells = pSrc->all_cells;
-	multi_Dflag              = pSrc->multi_Dflag;
-	interlayer_Dflag         = pSrc->interlayer_Dflag;
-	default_Dw               = pSrc->default_Dw;
-	multi_Dpor               = pSrc->multi_Dpor;
-	interlayer_Dpor          = pSrc->interlayer_Dpor;
-	multi_Dpor_lim           = pSrc->multi_Dpor_lim;
-	interlayer_Dpor_lim      = pSrc->interlayer_Dpor_lim;
-	multi_Dn                 = pSrc->multi_Dn;
-	interlayer_tortf         = pSrc->interlayer_tortf;
-	cell_no                  = pSrc->cell_no;
-	fix_current              = pSrc->fix_current;
-	/*----------------------------------------------------------------------
-	*   Advection data
-	*---------------------------------------------------------------------- */
-	count_ad_cells           = pSrc->count_ad_cells;
-	count_ad_shifts          = pSrc->count_ad_shifts;
-	print_ad_modulus         = pSrc->print_ad_modulus;
-	punch_ad_modulus         = pSrc->punch_ad_modulus;
-	/* advection_punch */
-	if (count_ad_cells > 0)
-	{
-		advection_punch = (int *) free_check_null(advection_punch);
-		advection_punch = (int *) PHRQ_malloc((size_t) (count_ad_cells * sizeof(int)));
-		if (advection_punch == NULL) malloc_error();
-		memcpy(advection_punch, pSrc->advection_punch, (size_t) (count_ad_cells * sizeof(int)));
-	}
-	/* advection_print */
-	if (count_ad_cells > 0)
-	{
-		advection_print = (int *) free_check_null(advection_print);
-		advection_print = (int *) PHRQ_malloc((size_t) (count_ad_cells * sizeof(int)));
-		if (advection_print == NULL) malloc_error();
-		memcpy(advection_print, pSrc->advection_print, (size_t) (count_ad_cells * sizeof(int)));
-	}
-	advection_kin_time       = pSrc->advection_kin_time;
+	max_cells = pSrc->max_cells;
+	multi_Dflag = pSrc->multi_Dflag;
+	interlayer_Dflag = pSrc->interlayer_Dflag;
+	implicit = pSrc->implicit;
+	max_mixf = pSrc->max_mixf;
+	min_dif_LM = pSrc->min_dif_LM;
+	default_Dw = pSrc->default_Dw;
+	correct_Dw = pSrc->correct_Dw;
+	multi_Dpor = pSrc->multi_Dpor;
+	interlayer_Dpor = pSrc->interlayer_Dpor;
+	multi_Dpor_lim = pSrc->multi_Dpor_lim;
+	interlayer_Dpor_lim = pSrc->interlayer_Dpor_lim;
+	multi_Dn = pSrc->multi_Dn;
+	interlayer_tortf = pSrc->interlayer_tortf;
+	cell_no = pSrc->cell_no;
+	mixrun = pSrc->mixrun;
+	//  Advection data
+	count_ad_cells = pSrc->count_ad_cells;
+	count_ad_shifts = pSrc->count_ad_shifts;
+	print_ad_modulus = pSrc->print_ad_modulus;
+	punch_ad_modulus = pSrc->punch_ad_modulus;
+	advection_punch = pSrc->advection_punch;
+	advection_print = pSrc->advection_print;
+	advection_kin_time = pSrc->advection_kin_time;
 	advection_kin_time_defined = pSrc->advection_kin_time_defined;
-	advection_warnings       = pSrc->advection_warnings;
-	/*----------------------------------------------------------------------
-	*   Tidy data
-	*---------------------------------------------------------------------- */
-	/*
-	new_model                = TRUE;
-	new_exchange             = FALSE;
-	new_pp_assemblage        = FALSE;
-	new_surface              = FALSE;
-	new_reaction             = FALSE;
-	new_temperature          = FALSE;
-	new_mix                  = FALSE;
-	new_solution             = FALSE;
-	new_gas_phase            = FALSE;
-	new_inverse              = FALSE;
-	new_punch                = FALSE;
-	new_ss_assemblage        = FALSE;
-	new_kinetics             = FALSE;
-	new_copy                 = FALSE;
-	new_pitzer               = FALSE;
-	*/
-	/*----------------------------------------------------------------------
-	*   Elements
-	*---------------------------------------------------------------------- */
-	for (int i = 0; i < pSrc->count_elements; i++)
+	advection_warnings = pSrc->advection_warnings;
+	// Tidy data
+	new_model = TRUE;
+	new_exchange = FALSE;
+	new_pp_assemblage = FALSE;
+	new_surface = FALSE;
+	new_reaction = FALSE;
+	new_temperature = FALSE;
+	new_mix = FALSE;
+	new_solution = FALSE;
+	new_gas_phase = FALSE;
+	new_inverse = FALSE;
+	new_punch = FALSE;
+	new_ss_assemblage = FALSE;
+	new_kinetics = FALSE;
+	new_copy = FALSE;
+	new_pitzer = FALSE;
+	// Elements
+	for (int i = 0; i < (int)pSrc->elements.size(); i++)
 	{
-		string_hsave(pSrc->elements[i]->name);
-		struct element *elt_ptr = element_store(pSrc->elements[i]->name);
+		const char* ptr = string_hsave(pSrc->elements[i]->name);
+		class element* elt_ptr = element_store(ptr);
 		elt_ptr->gfw = pSrc->elements[i]->gfw;
 	}
 	element_h_one = element_store("H(1)");
-	/*
-	elements                 = NULL;
-	count_elements           = 0;
-	max_elements             = MAX_ELEMENTS;
-	element_h_one            = NULL;
-	*/
-	/*----------------------------------------------------------------------
-	*   Element List
-	*---------------------------------------------------------------------- */
-	/*
-	elt_list                 = NULL;
-	count_elts               = 0;
-	max_elts                 = MAX_ELTS;
-	*/
-	/*----------------------------------------------------------------------
-	*   Species
-	*---------------------------------------------------------------------- */
-	/*
-	logk                     = NULL;
-	count_logk               = 0;
-	max_logk                 = MAX_S;
-	moles_per_kilogram_string= NULL;
-	pe_string                = NULL;
-	s                        = NULL;
-	count_s                  = 0;
-	max_s                    = MAX_S;
-	// auto s_diff_layer;
-	s_x                      = NULL;
-	count_s_x                = 0;
-	max_s_x                  = 0;
-	s_h2o					= NULL;
-	s_hplus					= NULL;
-	s_h3oplus				= NULL;
-	s_eminus				= NULL;
-	s_co3					= NULL;
-	s_h2					= NULL;
-	s_o2					= NULL;
-	*/	
-	// logk
-	for (int i = 0; i < pSrc->count_logk; i++)
+	// Element List
+	count_elts = 0;
+	// Reaction
+	run_cells_one_step = pSrc->run_cells_one_step;
+	//// logk
+	//logk.clear();
+	//for (size_t i = 0; i < pSrc->logk.size(); i++)
+	//{
+	//	class logk* tlk = new class logk;
+	//	*tlk = *pSrc->logk[i];
+	//	tlk->name = string_hsave(pSrc->logk[i]->name);
+	//	logk.push_back(tlk);
+	//}
+	for (int i = 0; i < (int)pSrc->logk.size(); i++)
 	{
-		char * name = string_duplicate(pSrc->logk[i]->name);
-		struct logk *logk_ptr = logk_store(name, FALSE);
-		free_check_null(name);
-		memcpy(logk_ptr, pSrc->logk[i], sizeof(struct logk));
+		class logk* logk_ptr = logk_store(pSrc->logk[i]->name, FALSE);
+		//memcpy(logk_ptr, pSrc->logk[i], sizeof(class logk));
+		*logk_ptr = *pSrc->logk[i];
 		logk_ptr->name = string_hsave(pSrc->logk[i]->name);
-		logk_ptr->add_logk = NULL;
-		if (logk_ptr->count_add_logk > 0)
+		logk_ptr->add_logk.resize(pSrc->logk[i]->add_logk.size());
+		for (size_t j = 0; j < logk_ptr->add_logk.size(); j++)
 		{
-			logk_ptr->add_logk = (struct name_coef *) PHRQ_malloc((size_t) pSrc->logk[i]->count_add_logk * sizeof(struct name_coef));
-			if (logk[i]->add_logk == NULL) malloc_error();
-			for (int j = 0; j < logk_ptr->count_add_logk; j++)
-			{
-				logk_ptr->add_logk[j].coef = pSrc->logk[i]->add_logk[j].coef;
-				logk_ptr->add_logk[j].name = string_hsave( pSrc->logk[i]->add_logk[j].name);
-			}
-		}	
+			logk_ptr->add_logk[j].coef = pSrc->logk[i]->add_logk[j].coef;
+			logk_ptr->add_logk[j].name = string_hsave(pSrc->logk[i]->add_logk[j].name);
+		}
 	}
 	// s, species
-	for (int i = 0; i < pSrc->count_s; i++)
+	for (int i = 0; i < (int)pSrc->s.size(); i++)
 	{
-		struct species *s_ptr = s_store(pSrc->s[i]->name, pSrc->s[i]->z, FALSE);
-		memcpy(s_ptr, pSrc->s[i], sizeof(struct species));
-		s_ptr->name = string_hsave(pSrc->s[i]->name);
+		class species* s_ptr = s_store(pSrc->s[i]->name, pSrc->s[i]->z, FALSE);
+		//memcpy(s_ptr, pSrc->s[i], sizeof(class species));
+		*s_ptr = *pSrc->s[i];
 		// fix up all pointers
+		s_ptr->name = string_hsave(pSrc->s[i]->name);
 		s_ptr->mole_balance = NULL;
 		if (pSrc->s[i]->mole_balance != NULL)
 		{
@@ -1531,361 +1410,127 @@ Phreeqc::InternalCopy(const Phreeqc *pSrc)
 		}
 		s_ptr->primary = NULL;
 		s_ptr->secondary = NULL;
-		//add_logk
-		s_ptr->add_logk = NULL;
-		if (s_ptr->count_add_logk > 0)
+		s_ptr->add_logk.resize(pSrc->s[i]->add_logk.size());
+		for (size_t j = 0; j < s_ptr->add_logk.size(); j++)
 		{
-			s_ptr->add_logk = (struct name_coef *) PHRQ_malloc((size_t) s_ptr->count_add_logk * sizeof(struct name_coef));
-			if (s_ptr->add_logk == NULL) malloc_error();
-			for (int j = 0; j < s_ptr->count_add_logk; j++)
-			{
-				s_ptr->add_logk[j].coef = pSrc->s[i]->add_logk[j].coef;
-				s_ptr->add_logk[j].name = string_hsave( pSrc->s[i]->add_logk[j].name);
-			}
+			s_ptr->add_logk[j].coef = pSrc->s[i]->add_logk[j].coef;
+			s_ptr->add_logk[j].name = string_hsave(pSrc->s[i]->add_logk[j].name);
 		}
 		//next_elt
-		s_ptr->next_elt = NULL;
-		if (pSrc->s[i]->next_elt)
-		{
-			cxxNameDouble next_elt(pSrc->s[i]->next_elt);
-			s_ptr->next_elt = NameDouble2elt_list(next_elt);
-		}
-		//next_secondary
-		s_ptr->next_secondary = NULL;
-		if (pSrc->s[i]->next_secondary)
-		{
-			cxxNameDouble next_secondary(pSrc->s[i]->next_secondary);
-			s_ptr->next_secondary = NameDouble2elt_list(next_secondary);
-		}
-		//next_sys_total
-		s_ptr->next_sys_total = NULL;
-		if (pSrc->s[i]->next_sys_total)
-		{
-			cxxNameDouble next_sys_total(pSrc->s[i]->next_sys_total);
-			s_ptr->next_sys_total = NameDouble2elt_list(next_sys_total);
-		}
+		s_ptr->next_elt = elt_list_internal_copy(pSrc->s[i]->next_elt);
+		s_ptr->next_secondary = elt_list_internal_copy(pSrc->s[i]->next_secondary);
+		s_ptr->next_sys_total = elt_list_internal_copy(pSrc->s[i]->next_sys_total);
 		//rxn
-		s_ptr->rxn = NULL;
-		if (pSrc->s[i]->rxn != NULL)
-		{
-			cxxChemRxn rxn(pSrc->s[i]->rxn);
-			s_ptr->rxn = cxxChemRxn2rxn(rxn);
-			//s_ptr->rxn = rxn_copy_operator(pSrc->s[i]->rxn);
-		}
-		//rxn_s	
-		s_ptr->rxn_s = NULL;
-		if (pSrc->s[i]->rxn_s != NULL)
-		{
-			cxxChemRxn rxn_s(pSrc->s[i]->rxn_s);
-			s_ptr->rxn_s = cxxChemRxn2rxn(rxn_s);
-		}
-		//rxn_x
-		s_ptr->rxn_x = NULL;
-		if (pSrc->s[i]->rxn_x != NULL)
-		{
-			cxxChemRxn rxn_x(pSrc->s[i]->rxn_x);
-			s_ptr->rxn_x = cxxChemRxn2rxn(rxn_x);
-		}
+		s_ptr->rxn = CReaction_internal_copy(pSrc->s[i]->rxn);
+		s_ptr->rxn_s = CReaction_internal_copy(pSrc->s[i]->rxn_s);
+		s_ptr->rxn_x = CReaction_internal_copy(pSrc->s[i]->rxn_x);
 	}
-	s_h2o					= s_search("H2O");
-	s_hplus					= s_search("H+");
-	s_h3oplus				= s_search("H3O+");
-	s_eminus				= s_search("e-");
-	s_co3					= s_search("CO3-2");
-	s_h2					= s_search("H2");
-	s_o2					= s_search("O2");
+	s_diff_layer = pSrc->s_diff_layer;
+	//s_x  will be built
+	s_h2o = s_search("H2O");
+	s_hplus = s_search("H+");
+	s_h3oplus = s_search("H3O+");
+	s_eminus = s_search("e-");
+	s_co3 = s_search("CO3-2");
+	s_h2 = s_search("H2");
+	s_o2 = s_search("O2");
 	/*----------------------------------------------------------------------
 	*   Phases
 	*---------------------------------------------------------------------- */
-	/*
-	phases					= NULL;
-	count_phases            = 0;
-	max_phases              = MAX_PHASES;
-	*/
-	for (int i = 0; i < pSrc->count_phases; i++)
+	for (int i = 0; i < (int)pSrc->phases.size(); i++)
 	{
-		struct phase *phase_ptr = phase_store(pSrc->phases[i]->name);
-		memcpy(phase_ptr, pSrc->phases[i], sizeof(struct phase));
+		class phase* phase_ptr = phase_store(pSrc->phases[i]->name);
+		//memcpy(phase_ptr, pSrc->phases[i], sizeof(class phase));
+		*phase_ptr = *pSrc->phases[i];
 		// clean up pointers
 		phase_ptr->name = string_hsave(pSrc->phases[i]->name);
 		phase_ptr->formula = string_hsave(pSrc->phases[i]->formula);
 		//add_logk
-		phase_ptr->add_logk = NULL;
-		if (phase_ptr->count_add_logk > 0)
+		phase_ptr->add_logk.resize(pSrc->phases[i]->add_logk.size());
+		for (size_t j = 0; j < phase_ptr->add_logk.size(); j++)
 		{
-			phase_ptr->add_logk = (struct name_coef *) PHRQ_malloc((size_t) pSrc->phases[i]->count_add_logk * sizeof(struct name_coef));
-			if (phase_ptr->add_logk == NULL) malloc_error();
-			for (int j = 0; j < phase_ptr->count_add_logk; j++)
-			{
-				phase_ptr->add_logk[j].coef = pSrc->phases[i]->add_logk[j].coef;
-				phase_ptr->add_logk[j].name = string_hsave( pSrc->phases[i]->add_logk[j].name);
-			}
+			phase_ptr->add_logk[j].coef = pSrc->phases[i]->add_logk[j].coef;
+			phase_ptr->add_logk[j].name = string_hsave(pSrc->phases[i]->add_logk[j].name);
 		}
 		//next_elt
-		phase_ptr->next_elt = NULL;
-		if (pSrc->phases[i]->next_elt)
-		{
-			cxxNameDouble next_elt(pSrc->phases[i]->next_elt);
-			phase_ptr->next_elt = NameDouble2elt_list(next_elt);
-		}
-		//next_sys_total
-		phase_ptr->next_sys_total = NULL;
-		if (pSrc->phases[i]->next_sys_total)
-		{
-			cxxNameDouble next_sys_total(pSrc->phases[i]->next_sys_total);
-			phase_ptr->next_sys_total = NameDouble2elt_list(next_sys_total);
-		}
+		phase_ptr->next_elt = elt_list_internal_copy(pSrc->phases[i]->next_elt);
+		phase_ptr->next_sys_total = elt_list_internal_copy(pSrc->phases[i]->next_sys_total);
 		//rxn
-		phase_ptr->rxn = NULL;
-		if (pSrc->phases[i]->rxn != NULL)
-		{
-			cxxChemRxn rxn(pSrc->phases[i]->rxn);
-			phase_ptr->rxn = cxxChemRxn2rxn(rxn);
-		}
-		//rxn_s
-		phase_ptr->rxn_s = NULL;
-		if (pSrc->phases[i]->rxn_s != NULL)
-		{
-			cxxChemRxn rxn_s(pSrc->phases[i]->rxn_s);
-			phase_ptr->rxn_s = cxxChemRxn2rxn(rxn_s);
-		}
-		//rxn_x
-		phase_ptr->rxn_x = NULL;
-		if (pSrc->phases[i]->rxn_x != NULL)
-		{
-			cxxChemRxn rxn_x(pSrc->phases[i]->rxn_x);
-			phase_ptr->rxn_x = cxxChemRxn2rxn(rxn_x);	
-		}
+		phase_ptr->rxn = CReaction_internal_copy(pSrc->phases[i]->rxn);
+		phase_ptr->rxn_s = CReaction_internal_copy(pSrc->phases[i]->rxn_s);
+		phase_ptr->rxn_x = CReaction_internal_copy(pSrc->phases[i]->rxn_x);
 	}
-	/*----------------------------------------------------------------------
-	*   Master species
-	*---------------------------------------------------------------------- */
-	/*
-	master                  = NULL;
-	dbg_master              = NULL;
-	count_master            = 0;
-	max_master              = MAX_MASTER;
-	*/
-	count_master = pSrc->count_master;
-	max_master = pSrc->max_master;
-	master = (struct master **) free_check_null(master);
-	master = (struct master **) PHRQ_malloc((size_t) max_master * sizeof(struct master *));
-	if (master == NULL) malloc_error();
-	dbg_master = master;
-	for (int i = 0; i < count_master; i++)
+	// Master species
+	for (size_t i = 0; i < pSrc->master.size(); i++)
 	{
-		master[i] = (struct master *) PHRQ_malloc( sizeof(struct master));
-		if (master[i] == NULL) malloc_error();
-		memcpy(master[i], pSrc->master[i], sizeof(struct master));
+		master.resize(i + 1);
+		master[i] = new class master;
+		//memcpy(master[i], pSrc->master[i], sizeof(class master));
+		*master[i] = *pSrc->master[i];
 		// clean up pointers
-		master[i]->gfw_formula = NULL;
-		if (pSrc->master[i]->gfw_formula != NULL)
-		{
-			master[i]->gfw_formula = string_hsave(pSrc->master[i]->gfw_formula);
-		}
+		master[i]->gfw_formula = string_hsave(pSrc->master[i]->gfw_formula);
 		master[i]->elt = element_store(pSrc->master[i]->elt->name);
 		master[i]->unknown = NULL;
-		master[i]->s = s_store(pSrc->master[i]->s->name, pSrc->master[i]->s->z, false);
+		master[i]->s = s_store(pSrc->master[i]->s->name, pSrc->master[i]->s->z, FALSE);
 		//rxn_primary
-		master[i]->rxn_primary = NULL;
-		if (pSrc->master[i]->rxn_primary != NULL)
-		{
-			cxxChemRxn rxn_primary(pSrc->master[i]->rxn_primary);
-			master[i]->rxn_primary = cxxChemRxn2rxn(rxn_primary);
-		}
-		//rxn_secondary
-		master[i]->rxn_secondary = NULL;
-		if (pSrc->master[i]->rxn_secondary != NULL)
-		{
-			cxxChemRxn rxn_secondary(pSrc->master[i]->rxn_secondary);
-			master[i]->rxn_secondary = cxxChemRxn2rxn(rxn_secondary);	
-		}
+		master[i]->rxn_primary = CReaction_internal_copy(pSrc->master[i]->rxn_primary);
+		master[i]->rxn_secondary = CReaction_internal_copy(pSrc->master[i]->rxn_secondary);
 	}
-	/*----------------------------------------------------------------------
-	*   Unknowns
-	*---------------------------------------------------------------------- */
-	/*
-	x                       = NULL;
-	count_unknowns          = 0;
-	max_unknowns            = 0;
-	ah2o_unknown            = NULL;
-	alkalinity_unknown      = NULL;
-	carbon_unknown          = NULL;
-	charge_balance_unknown  = NULL;
-	exchange_unknown        = NULL;
-	mass_hydrogen_unknown   = NULL;
-	mass_oxygen_unknown     = NULL;
-	mb_unknown              = NULL;
-	mu_unknown              = NULL;
-	pe_unknown              = NULL;
-	ph_unknown              = NULL;
-	pure_phase_unknown      = NULL;
-	solution_phase_boundary_unknown = NULL;
-	surface_unknown         = NULL;
-	gas_unknown             = NULL;
-	ss_unknown              = NULL;
-	*/
-	// auto gas_unknowns;
-	/*----------------------------------------------------------------------
-	*   Reaction work space
-	*---------------------------------------------------------------------- */
-	// struct trxn;	
-	/*
-	trxn.token				= 0;
-	for (int i = 0; i < MAX_LOG_K_INDICES; i++)
-	{
-		trxn.logk[i] = 0;
-	}
-	for (int i = 0; i < 3; i++)
-	{
-		trxn.dz[i] = 0;
-	}
-	count_trxn              = 0;
-	max_trxn                = MAX_TRXN;
-	*/
-	/*
-	mb_unknowns             = NULL;
-	count_mb_unknowns       = 0;
-	max_mb_unknowns         = MAX_TRXN;
-	*/
-	/* ----------------------------------------------------------------------
-	*   Print
-	* ---------------------------------------------------------------------- */
-	/*
-	pr.all                  = TRUE;
-	pr.initial_solutions    = TRUE;
-	pr.initial_exchangers   = TRUE;
-	pr.reactions            = TRUE;
-	pr.gas_phase            = TRUE;
-	pr.ss_assemblage        = TRUE;
-	pr.pp_assemblage        = TRUE;
-	pr.surface              = TRUE;
-	pr.exchange             = TRUE;
-	pr.kinetics             = TRUE;
-	pr.totals               = TRUE;
-	pr.eh                   = TRUE;
-	pr.species              = TRUE;
-	pr.saturation_indices   = TRUE;
-	pr.irrev                = TRUE;
-	pr.mix                  = TRUE;
-	pr.reaction             = TRUE;
-	pr.use                  = TRUE;
-	pr.logfile              = FALSE;
-	pr.punch                = TRUE;
-	pr.status               = TRUE;
-	pr.inverse              = TRUE;
-	pr.dump                 = TRUE;
-	pr.user_print           = TRUE;
-	pr.headings             = TRUE;
-	pr.user_graph           = TRUE;
-	pr.echo_input           = TRUE;
-	pr.warnings             = 100;
-	pr.initial_isotopes     = TRUE;
-	pr.isotope_ratios       = TRUE;
-	pr.isotope_alphas       = TRUE;
-	pr.hdf                  = FALSE;
-	pr.alkalinity           = FALSE;
-	*/
+	// Unknowns will be built
+	//x                       = NULL;
+	//count_unknowns          = 0;
+	//max_unknowns            = 0;
+	//ah2o_unknown            = NULL;
+	//alkalinity_unknown      = NULL;
+	//carbon_unknown          = NULL;
+	//charge_balance_unknown  = NULL;
+	//exchange_unknown        = NULL;
+	//mass_hydrogen_unknown   = NULL;
+	//mass_oxygen_unknown     = NULL;
+	//mb_unknown              = NULL;
+	//mu_unknown              = NULL;
+	//pe_unknown              = NULL;
+	//ph_unknown              = NULL;
+	//pure_phase_unknown      = NULL;
+	//solution_phase_boundary_unknown = NULL;
+	//surface_unknown         = NULL;
+	//gas_unknown             = NULL;
+	//ss_unknown              = NULL;
+	//gas_unknowns;
+	//mb_unknowns
+	//   Reaction work space
+	// class reaction_temp trxn;
+	count_trxn = 0;
+	// Print
 	pr = pSrc->pr;
-	status_on               = pSrc->status_on;
-	status_interval         = pSrc->status_interval;
-	status_timer            = clock();
-	count_warnings          = 0;
-	/* ----------------------------------------------------------------------
-	*   RATES
-	* ---------------------------------------------------------------------- */
-	/*
-	rates                   = NULL;
-	count_rates				= 0;
-	rate_m					= 0;
-	rate_m0					= 0;
-	rate_time				= 0;
-	rate_kin_time           = 1.0;
-	rate_sim_time_start		= 0;
-	rate_sim_time_end		= 0;
-	rate_sim_time			= 0;
-	rate_moles				= 0;
-	initial_total_time		= 0;
-	// auto rate_p
-	count_rate_p            = 0;
-	*/
-	rates = (struct rate *) free_check_null(rates);
-	count_rates = pSrc->count_rates;
-	if (count_rates > 0)
+	status_on = pSrc->status_on;
+	status_interval = pSrc->status_interval;
+	status_timer = clock();
+	status_string.clear();
+	count_warnings = 0;
+	// RATES
+	//rates = pSrc->rates;
+	for (size_t i = 0; i < pSrc->rates.size(); i++)
 	{
-		rates = (struct rate *) PHRQ_malloc((size_t) count_rates * sizeof(struct rate));
-		if (rates == NULL) malloc_error();
-		for (int i = 0; i < count_rates; i++)
-		{
-			rates[i].name = string_hsave(pSrc->rates[i].name);
-			rates[i].commands = string_duplicate(pSrc->rates[i].commands); 
-			rates[i].new_def = TRUE;
-			rates[i].linebase = NULL;
-			rates[i].varbase = NULL;
-			rates[i].loopbase = NULL;
-		}
+		rates.push_back(*rate_copy(&pSrc->rates[i]));
 	}
-	/* ----------------------------------------------------------------------
-	*   USER PRINT COMMANDS
-	* ---------------------------------------------------------------------- */
-	/*
-	user_print				= NULL;
-	*/
-	{
-		user_print->name = NULL;
-		user_print->commands = NULL;
-		if (pSrc->user_print->commands != NULL)
-		{
-			user_print->commands = string_duplicate(pSrc->user_print->commands); 
-		}
-		user_print->new_def = TRUE;
-		user_print->linebase = NULL;
-		user_print->varbase = NULL;
-		user_print->loopbase = NULL;
-	}
-
-	// For now, User Punch is not copied
-#ifdef SKIP
-	/*
-		user_punch				= NULL;
-	*/
-	{
-		user_punch->name = NULL;
-		user_punch->commands = NULL;
-		if (pSrc->user_punch->commands != NULL)
-		{
-			user_punch->commands = string_duplicate(pSrc->user_punch->commands); 
-		}
-		user_punch->new_def = TRUE;
-		user_punch->linebase = NULL;
-		user_punch->varbase = NULL;
-		user_punch->loopbase = NULL;
-	}	
-	/*
-	user_punch_headings		= NULL;
-	user_punch_count_headings = 0;
-	*/
-	user_punch_count_headings = pSrc->user_punch_count_headings;
-	if (user_punch_count_headings > 0)
-	{
-		user_punch_headings = (const char **) free_check_null(user_punch_headings);
-		user_punch_headings = (const char **) PHRQ_malloc((size_t) user_punch_count_headings * sizeof(char *));
-		if (user_punch_headings == NULL) malloc_error();
-		for (int i = 0; i < user_punch_count_headings; i++)
-		{
-			user_punch_headings[i] = string_hsave(pSrc->user_punch_headings[i]);
-		}
-	}
-#endif
-	n_user_punch_index      = pSrc->n_user_punch_index;
-	fpunchf_user_s_warning  = pSrc->fpunchf_user_s_warning;
+	//rate_m					= 0;
+	//rate_m0					= 0;
+	//rate_time				= 0;
+	//rate_kin_time           = 1.0;
+	//rate_sim_time_start		= 0;
+	//rate_sim_time_end		= 0;
+	//rate_sim_time			= 0;
+	//rate_moles				= 0;
+	initial_total_time = pSrc->initial_total_time;
+	//rate_p
+	count_rate_p = 0;
+	// User print
+	user_print = rate_copy(pSrc->user_print);
+	// For now, User Punch is NOT copied
+	n_user_punch_index = pSrc->n_user_punch_index;
+	fpunchf_user_s_warning = pSrc->fpunchf_user_s_warning;
 	//fpunchf_user_buffer[0]  = 0;
-
-#if defined PHREEQ98 
-	struct rate *user_graph;
-	char **user_graph_headings;
-	int user_graph_count_headings;
-#endif
 #if defined MULTICHART
 	// auto chart_handler;
 	chart_handler.Set_io(phrq_io);
@@ -1893,157 +1538,130 @@ Phreeqc::InternalCopy(const Phreeqc *pSrc)
 	/* ----------------------------------------------------------------------
 	*   GLOBAL DECLARATIONS
 	* ---------------------------------------------------------------------- */
-	/*
-	error_string            = NULL;
-	simulation				= 0;
-	int state               = INITIALIZE;
-	reaction_step           = 0;
-	transport_step          = 0;
-	transport_start         = 0;
-	advection_step          = 0;
-	stop_program            = FALSE;
-	incremental_reactions   = FALSE;
-	count_strings           = 0;
-	array					= NULL;
-	delta					= NULL;
-	residual				= NULL;
-	input_error             = 0;
-	next_keyword            = Keywords::KEY_NONE;
-	parse_error             = 0;
-	paren_count             = 0;
-	iterations              = 0;
-	gamma_iterations        = 0;
-	run_reactions_iterations= 0;
-	max_line				= MAX_LINE;
-	line                    = NULL;
-	line_save				= NULL;
-	LOG_10                  = log(10.0);
-	debug_model             = FALSE;
-	debug_prep              = FALSE;
-	debug_set               = FALSE;
-	debug_diffuse_layer     = FALSE;
-	debug_inverse           = FALSE;
-	*/
-	inv_tol_default         = pSrc->inv_tol_default;
-	itmax                   = pSrc->itmax;
-	max_tries               = pSrc->max_tries;
-	ineq_tol                = pSrc->ineq_tol;
-	convergence_tolerance   = pSrc->convergence_tolerance;
-	step_size				= pSrc->step_size;
-	pe_step_size			= pSrc->pe_step_size;
-	step_size_now           = step_size;
-	pe_step_size_now        = pe_step_size;
-	pp_scale				= pSrc->pp_scale;
-	pp_column_scale			= pSrc->pp_column_scale;
-	diagonal_scale			= pSrc->diagonal_scale;
-	mass_water_switch		= pSrc->mass_water_switch;
-	delay_mass_water		= pSrc->delay_mass_water;
-	equi_delay      		= pSrc->equi_delay;
-	dampen_ah2o             = pSrc->dampen_ah2o;
-	censor					= pSrc->censor;
-	aqueous_only			= pSrc->aqueous_only;
+	error_string = NULL;
+	simulation = pSrc->simulation;
+	//state                   = INITIALIZE;
+	//reaction_step           = 0;
+	//transport_step          = 0;
+	//transport_start         = 0;
+	//advection_step          = 0;
+	//stop_program            = FALSE;
+	incremental_reactions = pSrc->incremental_reactions;
+	// Constants
+	MIN_LM = pSrc->MIN_LM;			    /* minimum log molality allowed before molality set to zero */
+	LOG_ZERO_MOLALITY = pSrc->LOG_ZERO_MOLALITY;	/* molalities <= LOG_ZERO_MOLALITY are considered equal to zero */
+	MIN_RELATED_LOG_ACTIVITY = pSrc->MIN_RELATED_LOG_ACTIVITY;
+	MIN_TOTAL = pSrc->MIN_TOTAL;
+	MIN_TOTAL_SS = pSrc->MIN_TOTAL_SS;
+	MIN_RELATED_SURFACE = pSrc->MIN_RELATED_SURFACE;
+	simulation = pSrc->simulation;
+	//my_array, 
+	//delta, 
+	//residual
+	input_error = 0;
+	next_keyword = Keywords::KEY_NONE;
+	parse_error = 0;
+	paren_count = 0;
+	iterations = 0;
+	gamma_iterations = 0;
+	density_iterations = 0;
+	run_reactions_iterations = 0;
+	overall_iterations = 0;
+	free_check_null(line);
+	free_check_null(line_save);
+	max_line = pSrc->max_line;
+	line = (char*)PHRQ_malloc(max_line * sizeof(char));
+	line_save = (char*)PHRQ_malloc(max_line * sizeof(char));
+	LOG_10 = pSrc->LOG_10;
+	// Debug
+	debug_model = pSrc->debug_model;
+	debug_prep = pSrc->debug_prep;
+	debug_set = pSrc->debug_set;
+	debug_diffuse_layer = pSrc->debug_diffuse_layer;
+	debug_inverse = pSrc->debug_inverse;
+	//
+	inv_tol_default = pSrc->inv_tol_default;
+	itmax = pSrc->itmax;
+	max_tries = pSrc->max_tries;
+	ineq_tol = pSrc->ineq_tol;
+	convergence_tolerance = pSrc->convergence_tolerance;
+	step_size = pSrc->step_size;
+	pe_step_size = pSrc->pe_step_size;
+	step_size_now = step_size;
+	pe_step_size_now = pe_step_size;
+	pp_scale = pSrc->pp_scale;
+	pp_column_scale = pSrc->pp_column_scale;
+	diagonal_scale = pSrc->diagonal_scale;
+	mass_water_switch = pSrc->mass_water_switch;
+	delay_mass_water = pSrc->delay_mass_water;
+	equi_delay = pSrc->equi_delay;
+	dampen_ah2o = pSrc->dampen_ah2o;
+	censor = pSrc->censor;
+	aqueous_only = pSrc->aqueous_only;
 	negative_concentrations = pSrc->negative_concentrations;
-	calculating_deriv		= FALSE;
-	numerical_deriv			= FALSE;
-	count_total_steps       = 0;
-	phast                   = FALSE;
-	/*
-	llnl_temp				= 0;
-	llnl_count_temp			= 0;
-	llnl_adh				= 0;
-	llnl_count_adh			= 0;
-	llnl_bdh				= 0;
-	llnl_count_bdh			= 0;
-	llnl_bdot				= 0;
-	llnl_count_bdot			= 0;
-	llnl_co2_coefs			= 0;
-	llnl_count_co2_coefs	= 0;
-	*/
-	llnl_count_temp			= pSrc->llnl_count_temp;
-	if (llnl_count_temp > 0)
-	{
-		llnl_temp = (LDBLE *) free_check_null(llnl_temp);
-		llnl_temp = (LDBLE *) PHRQ_malloc((size_t) llnl_count_temp * sizeof(LDBLE));
-		if (llnl_temp == NULL) malloc_error();
-		memcpy(llnl_temp, pSrc->llnl_temp, (size_t) llnl_count_temp * sizeof(LDBLE));
-	}
-	llnl_count_adh			= pSrc->llnl_count_adh;
-	if (llnl_count_adh > 0)
-	{
-		llnl_adh = (LDBLE *) free_check_null(llnl_adh);
-		llnl_adh = (LDBLE *) PHRQ_malloc((size_t) llnl_count_adh * sizeof(LDBLE));
-		if (llnl_adh == NULL) malloc_error();
-		memcpy(llnl_adh, pSrc->llnl_adh, (size_t) llnl_count_adh * sizeof(LDBLE));
-	}
-	llnl_count_bdh			= pSrc->llnl_count_bdh;
-	if (llnl_count_bdh > 0)
-	{
-		llnl_bdh = (LDBLE *) free_check_null(llnl_bdh);
-		llnl_bdh = (LDBLE *) PHRQ_malloc((size_t) llnl_count_bdh * sizeof(LDBLE));
-		if (llnl_bdh == NULL) malloc_error();
-		memcpy(llnl_bdh, pSrc->llnl_bdh, (size_t) llnl_count_bdh * sizeof(LDBLE));
-	}
-	llnl_count_bdot			= pSrc->llnl_count_bdot;
-	if (llnl_count_bdot > 0)
-	{
-		llnl_bdot = (LDBLE *) free_check_null(llnl_bdot);
-		llnl_bdot = (LDBLE *) PHRQ_malloc((size_t) llnl_count_bdot * sizeof(LDBLE));
-		if (llnl_bdot == NULL) malloc_error();
-		memcpy(llnl_bdot, pSrc->llnl_bdot, (size_t) llnl_count_bdot * sizeof(LDBLE));
-	}
-	llnl_count_co2_coefs	= pSrc->llnl_count_co2_coefs;
-	if (llnl_count_co2_coefs > 0)
-	{
-		llnl_co2_coefs = (LDBLE *) free_check_null(llnl_co2_coefs);
-		llnl_co2_coefs = (LDBLE *) PHRQ_malloc((size_t) llnl_count_co2_coefs * sizeof(LDBLE));
-		if (llnl_co2_coefs == NULL) malloc_error();
-		memcpy(llnl_co2_coefs, pSrc->llnl_co2_coefs, (size_t) llnl_count_co2_coefs * sizeof(LDBLE));
-	}
+	calculating_deriv = pSrc->calculating_deriv;
+	numerical_deriv = pSrc->numerical_deriv;
+	count_total_steps = 0;
+	phast = FALSE;
+	output_newline = true;
+	// llnl
+	a_llnl = pSrc->a_llnl;
+	b_llnl = pSrc->b_llnl;
+	bdot_llnl = pSrc->bdot_llnl;
+	llnl_temp = pSrc->llnl_temp;
+	llnl_adh = pSrc->llnl_adh;
+	llnl_bdh = pSrc->llnl_bdh;
+	llnl_bdot = pSrc->llnl_bdot;
+	llnl_co2_coefs = pSrc->llnl_co2_coefs;
 
 	// Not implemented for now
-	//SelectedOutput_map = pSrc->SelectedOutput_map;
+	SelectedOutput_map = pSrc->SelectedOutput_map;
+	{
+		std::map<int, SelectedOutput>::iterator it = SelectedOutput_map.begin();
+		for (; it != SelectedOutput_map.end(); it++)
+		{
+			//phrq_io->punch_open(it->second.Get_file_name().c_str());
+			//it->second.Set_punch_ostream(phrq_io->Get_punch_ostream());
+			//phrq_io->Set_punch_ostream(NULL);
+			it->second.Set_punch_ostream(NULL);
+		}
+	}
 	SelectedOutput_map.clear();
 
-	//selected_output_file_name = NULL;
-	//dump_file_name			= NULL;
-	//remove_unstable_phases  = FALSE;
-	// auto screen_string;
-	spread_length           = 10;
-	/* ---------------------------------------------------------------------- */
-	/*
-	*   Hash definitions
-	*/
-	// auto strings_map;
-#ifdef HASH
-	// auto strings_hash;
-#endif
-	/*
-	elements_hash_table     = NULL;
-	species_hash_table      = NULL;
-	phases_hash_table       = NULL;
-	logk_hash_table         = NULL;
-	master_isotope_hash_table = NULL;
-	*/
+	UserPunch_map = pSrc->UserPunch_map;
+	std::map<int, UserPunch>::iterator it = UserPunch_map.begin();
+	for (; it != UserPunch_map.end(); it++)
+	{
+		class rate* rate_new = new class rate;
+		rate_new = rate_copy(it->second.Get_rate());
+		it->second.Set_rate(rate_new);
+		it->second.Set_PhreeqcPtr(this);
+	}
+
+	remove_unstable_phases = FALSE;
+	//screen_string;
+	spread_length = pSrc->spread_length;
+	//maps set by store below
+	//std::map<std::string, std::string*> strings_map;
+	//std::map<std::string, class element*> elements_map;
+	//std::map<std::string, class species*> species_map;
+	//std::map<std::string, class phase*> phases_map;
+	//std::map<std::string, class logk*> logk_map;
+	//std::map<std::string, class master_isotope*> master_isotope_map;
 	/* ----------------------------------------------------------------------
 	*   ISOTOPES
 	* ---------------------------------------------------------------------- */
-	/*
-	count_master_isotope	= 0;
-	master_isotope			= NULL;
-	max_master_isotope		= MAX_ELTS;
-	*/
-	for (int i = 0; i < pSrc->count_master_isotope; i++)
+	for (int i = 0; i < (int)pSrc->master_isotope.size(); i++)
 	{
-		struct master_isotope *master_isotope_ptr = master_isotope_store(pSrc->master_isotope[i]->name, FALSE);
-		memcpy(master_isotope_ptr, pSrc->master_isotope[i], sizeof(struct master_isotope));
+		class master_isotope* master_isotope_ptr = master_isotope_store(pSrc->master_isotope[i]->name, FALSE);
+		// memcpy(master_isotope_ptr, pSrc->master_isotope[i], sizeof(class master_isotope));
+		*master_isotope_ptr = *pSrc->master_isotope[i];
 		master_isotope_ptr->name = string_hsave(pSrc->master_isotope[i]->name);
 		int n;
 		master_isotope_ptr->master = NULL;
 		if (pSrc->master_isotope[i]->master)
 		{
-			char * name = string_duplicate(pSrc->master_isotope[i]->master->elt->name);
-			master_isotope_ptr->master = master_search(name, &n);
-			free_check_null(name);
+			master_isotope_ptr->master = master_search(pSrc->master_isotope[i]->master->elt->name, &n);
 		}
 		if (master_isotope_ptr->master == NULL)
 		{
@@ -2061,339 +1679,236 @@ Phreeqc::InternalCopy(const Phreeqc *pSrc)
 		}
 	}
 	initial_solution_isotopes = pSrc->initial_solution_isotopes;
-	/*
-	count_calculate_value	= 0;
-	calculate_value			= NULL;
-	max_calculate_value		= MAX_ELTS;
-	calculate_value_hash_table = NULL;	
-	*/
-	for (int i = 0; i < pSrc->count_calculate_value; i++)
+	// Calculate values
+	for (int i = 0; i < pSrc->calculate_value.size(); i++)
 	{
-		struct calculate_value *calculate_value_ptr = calculate_value_store(pSrc->calculate_value[i]->name, FALSE);
-		memcpy(calculate_value_ptr, pSrc->calculate_value[i], sizeof(struct calculate_value));
+		class calculate_value* calculate_value_ptr = calculate_value_store(pSrc->calculate_value[i]->name, FALSE);
 		calculate_value_ptr->value = pSrc->calculate_value[i]->value;
-		calculate_value_ptr->commands = NULL;
-		if (pSrc->calculate_value[i]->commands)
-		{
-			calculate_value_ptr->commands = string_duplicate(pSrc->calculate_value[i]->commands);
-		}
-		calculate_value_ptr->new_def = TRUE;
-		calculate_value_ptr->calculated = FALSE;
-		calculate_value_ptr->linebase = NULL;
-		calculate_value_ptr->varbase = NULL;
-		calculate_value_ptr->loopbase = NULL;
+		calculate_value[i]->commands = pSrc->calculate_value[i]->commands;
 	}
-	/*
-	count_isotope_ratio		= 0;
-	isotope_ratio			= 0;
-	max_isotope_ratio		= MAX_ELTS;
-	isotope_ratio_hash_table = 0;	
-	*/
-	for (int i = 0; i < pSrc->count_isotope_ratio; i++)
+	// More isotopes
+	for (int i = 0; i < (int)pSrc->isotope_ratio.size(); i++)
 	{
-		struct isotope_ratio *isotope_ratio_ptr = isotope_ratio_store(pSrc->isotope_ratio[i]->name, FALSE);
+		class isotope_ratio* isotope_ratio_ptr = isotope_ratio_store(pSrc->isotope_ratio[i]->name, FALSE);
 		isotope_ratio_ptr->name = string_hsave(pSrc->isotope_ratio[i]->name);
 		isotope_ratio_ptr->isotope_name = string_hsave(pSrc->isotope_ratio[i]->isotope_name);
 		isotope_ratio_ptr->ratio = pSrc->isotope_ratio[i]->ratio;
 		isotope_ratio_ptr->converted_ratio = pSrc->isotope_ratio[i]->converted_ratio;
 	}
-	/*
-	count_isotope_alpha		= 0;
-	isotope_alpha			= 0;
-	max_isotope_alpha		= MAX_ELTS;
-	isotope_alpha_hash_table = 0;
-	*/
-	for (int i = 0; i < pSrc->count_isotope_alpha; i++)
+	//std::map<std::string, class isotope_ratio*> isotope_ratio_map;
+	for (int i = 0; i < (int)pSrc->isotope_alpha.size(); i++)
 	{
-		struct isotope_alpha *isotope_alpha_ptr = isotope_alpha_store(pSrc->isotope_alpha[i]->name, FALSE);
+		class isotope_alpha* isotope_alpha_ptr = isotope_alpha_store(pSrc->isotope_alpha[i]->name, FALSE);
 		isotope_alpha_ptr->named_logk = string_hsave(pSrc->isotope_alpha[i]->named_logk);
 		isotope_alpha_ptr->value = pSrc->isotope_alpha[i]->value;
 	}
-
-	phreeqc_mpi_myself		= 0;
-	first_read_input		= TRUE;
-	user_database			= string_duplicate(pSrc->user_database);
+	//std::map<std::string, class isotope_alpha*> isotope_alpha_map;
+	// Misc
+	phreeqc_mpi_myself = 0;
+	first_read_input = pSrc->first_read_input;
+	user_database = pSrc->user_database;
 	//have_punch_name			= pSrc->have_punch_name;
-	print_density		    = pSrc->print_density;
-#ifdef SKIP
-	zeros                   = NULL;	
-	zeros_max			    = 1;
-	cell_pore_volume	    = 0;
-	cell_volume			    = 0;
-	cell_porosity		    = 0;
-	cell_saturation		    = 0;
-	sys                     = NULL;
-	count_sys               = 0;
-	max_sys                 = 0;
-	sys_tot                 = 0;
-
-	V_solutes               = 0.0;
-	rho_0                   = 0;
-	kappa_0                 = 0.0;
-	p_sat                   = 0.0;
-	eps_r                   = EPSILON;
-	DH_A                    = 0.0;
-	DH_B                    = 0.0;
-	DH_Av                   = 0.0;
-	QBrn                    = 0.0;
-	ZBrn                    = 0.0;
-	dgdP                    = 0.0;
-
-	need_temp_msg           = 0;
-	solution_mass           = 0;
-	solution_volume         = 0;
-	/* phqalloc.cpp ------------------------------- */
-	s_pTail                 = NULL;
-	/* Basic */
-	basic_interpreter       = NULL;
+	print_density = pSrc->print_density;
+	print_viscosity = pSrc->print_viscosity;
+	viscos = pSrc->viscos;
+	viscos_0 = pSrc->viscos_0;
+	viscos_0_25 = pSrc->viscos_0_25; // viscosity of the solution, of pure water, of pure water at 25 C
+	cell_pore_volume = pSrc->cell_pore_volume;;
+	cell_porosity = pSrc->cell_porosity;
+	cell_volume = pSrc->cell_volume;
+	cell_saturation = pSrc->cell_saturation;
+	sys.clear();
+	sys_tot = pSrc->sys_tot;
+	// solution properties
+	V_solutes = pSrc->V_solutes;
+	viscos = pSrc->viscos;
+	viscos_0 = pSrc->viscos_0;
+	viscos_0_25 = pSrc->viscos_0_25;
+	rho_0 = pSrc->rho_0;
+	kappa_0 = pSrc->kappa_0;
+	p_sat = pSrc->p_sat;
+	eps_r = pSrc->eps_r;
+	DH_A = pSrc->DH_A;
+	DH_B = pSrc->DH_B;
+	DH_Av = pSrc->DH_Av;
+	QBrn = pSrc->QBrn;
+	ZBrn = pSrc->ZBrn;
+	dgdP = pSrc->dgdP;
+	//
+	need_temp_msg = pSrc->need_temp_msg;
+	solution_mass = pSrc->solution_mass;
+	solution_volume = pSrc->solution_volume;
+	s_pTail = NULL;
+	//basic_interpreter = NULL;
 	/* cl1.cpp ------------------------------- */
-	x_arg                   = NULL; 
-	res_arg                 = NULL; 
-	scratch                 = NULL;
-	x_arg_max               = 0; 
-	res_arg_max             = 0; 
-	scratch_max             = 0;
-	/* dw.cpp ------------------------------- */
-	/* COMMON /QQQQ/ */	
-	Q0                      = 0;
-	Q5                      = 0;
-	GASCON                  = 0.461522e0;
-	TZ                      = 647.073e0;
-	AA                      = 1.e0;
-	Z                       = 0;
-	DZ                      = 0;
-	Y                       = 0;
-	G1                      = 11.e0;
-	G2                      = 44.333333333333e0;
-	GF                      = 3.5e0;
-	B1                      = 0;
-	B2                      = 0;
-	B1T                     = 0;
-	B2T                     = 0;
-	B1TT                    = 0;
-	B2TT                    = 0;
-	/* gases.cpp ------------------------------- */
-	a_aa_sum                = 0;
-	b2                      = 0;
-	b_sum                   = 0;
-	R_TK                    = 0;
+	//std::vector<double> x_arg, res_arg, scratch;
+	// gases.cpp 
+	a_aa_sum = pSrc->a_aa_sum;
+	b2 = pSrc->b2;
+	b_sum = pSrc->b_sum;
+	R_TK = pSrc->R_TK;
 	/* input.cpp ------------------------------- */
-	check_line_return       = 0;  
-	reading_db              = FALSE;
+	check_line_return = 0;
+	reading_db = FALSE;
 	/* integrate.cpp ------------------------------- */
-	midpoint_sv             = 0;
-	z_global                = 0;
-	xd_global               = 0;
-	alpha_global            = 0;
-	/* inverse.cpp ------------------------------- */
-	max_row_count           = 50;
-	max_column_count        = 50;
-	carbon                  = FALSE;
-	col_name                = NULL;
-	row_name                = NULL;
-	count_rows              = 0;
-	count_optimize          = 0;
-	col_phases              = 0;
-	col_redox               = 0;
-	col_epsilon             = 0;
-	col_ph                  = 0;
-	col_water               = 0;
-	col_isotopes            = 0;
-	col_phase_isotopes      = 0;
-	row_mb                  = 0;
-	row_fract               = 0;
-	row_charge              = 0;
-	row_carbon              = 0;
-	row_isotopes            = 0;
-	row_epsilon             = 0;
-	row_isotope_epsilon     = 0;
-	row_water               = 0;
-	inv_zero                = NULL;
-	array1                  = 0;
-	inv_res                 = NULL;
-	inv_delta1              = NULL;
-	delta2                  = NULL;
-	delta3                  = NULL;
-	inv_cu                  = NULL;
-	delta_save              = NULL;
-	min_delta               = NULL;
-	max_delta               = NULL;
-	inv_iu                  = NULL;
-	inv_is                  = NULL;
-	klmd                    = 0;
-	nklmd                   = 0;
-	n2d                     = 0;
-	kode                    = 0;
-	iter                    = 0;
-	toler                   = 0;
-	error                   = 0;
-	max_pct                 = 0;
-	scaled_error            = 0;
-	master_alk              = NULL;
-	row_back                = NULL;
-	col_back                = NULL;
-	good                    = NULL;
-	bad                     = NULL;
-	minimal                 = NULL;
-	max_good                = 0;
-	max_bad                 = 0;
-	max_minimal             = 0;
-	count_good              = 0;
-	count_bad               = 0;
-	count_minimal           = 0;
-	count_calls             = 0;
-	soln_bits               = 0;
-	phase_bits              = 0;
-	current_bits            = 0;
-	temp_bits               = 0;
-	netpath_file            = NULL;
-	count_inverse_models    = 0;
-	count_pat_solutions     = 0;
+	midpoint_sv = pSrc->midpoint_sv;
+	z_global = pSrc->z_global;
+	xd_global = pSrc->xd_global;
+	alpha_global = pSrc->alpha_global;
+	/* inverse.cpp ------------------------------- */	/* integrate.cpp ------------------------------- */
+	max_row_count = pSrc->max_row_count;
+	max_column_count = pSrc->max_column_count;
+	carbon = pSrc->carbon;
+	//std::vector<const char*> col_name, row_name;
+	count_rows = pSrc->count_rows;
+	count_optimize = pSrc->count_optimize;
+	col_phases = pSrc->col_phases;
+	col_redox = pSrc->col_redox;
+	col_epsilon = pSrc->col_epsilon;
+	col_ph = pSrc->col_ph;
+	col_water = pSrc->col_water;
+	col_isotopes = pSrc->col_isotopes;
+	col_phase_isotopes = pSrc->col_phase_isotopes;
+	row_mb = pSrc->row_mb;
+	row_fract = pSrc->row_fract;
+	row_charge = pSrc->row_charge;
+	row_carbon = pSrc->row_carbon;
+	row_isotopes = pSrc->row_isotopes;
+	row_epsilon = pSrc->row_epsilon;
+	row_isotope_epsilon = pSrc->row_isotope_epsilon;
+	row_water = pSrc->row_water;
+	//std::vector<double> inv_zero, array1, inv_res, inv_delta1, delta2,
+	//	delta3, inv_cu, delta_save;
+	//std::vector<double> min_delta, max_delta;
+	//std::vector<int> inv_iu, inv_is;
+	klmd = pSrc->klmd;
+	nklmd = pSrc->nklmd;
+	n2d = pSrc->n2d;
+	kode = pSrc->kode;
+	iter = pSrc->iter;
+	toler = pSrc->toler;
+	error = pSrc->error;
+	max_pct = pSrc->max_pct;
+	scaled_error = pSrc->scaled_error;
+	master_alk = NULL;
+	//std::vector<int> row_back, col_back;
+	//std::vector<unsigned long> good, bad, minimal;
+	max_good = pSrc->max_good;
+	max_bad = pSrc->max_bad;
+	max_minimal = pSrc->max_minimal;
+	count_good = pSrc->count_good;
+	count_bad = pSrc->count_bad;
+	count_minimal = pSrc->count_minimal;
+	count_calls = pSrc->count_calls;
+	soln_bits = pSrc->soln_bits;
+	phase_bits = pSrc->phase_bits;
+	current_bits = pSrc->current_bits;
+	temp_bits = pSrc->temp_bits;
+	netpath_file = NULL;
+	count_inverse_models = pSrc->count_inverse_models;
+	count_pat_solutions = pSrc->count_pat_solutions;
 	for (int i = 0; i < 32; i++)
 	{
-		min_position[i]     = 0;
-		max_position[i]     = 0;
-		now[i]              = 0;
+		min_position[i] = pSrc->min_position[i];
+		max_position[i] = pSrc->max_position[i];
+		now[i] = pSrc->now[i];
 	}
+	//std::vector <std::string> inverse_heading_names;
 	/* kinetics.cpp ------------------------------- */
-	count_pp = count_pg = count_ss = 0; 
-	cvode_kinetics_ptr      = NULL;
-	cvode_test              = FALSE;
-	cvode_error             = FALSE;
-	cvode_n_user            = -99;
-	cvode_n_reactions       = -99;
-	cvode_step_fraction     = 0.0;
-	cvode_rate_sim_time     = 0.0;
+	count_pp = count_pg = count_ss = 0;
+	cvode_kinetics_ptr = NULL;
+	cvode_test = FALSE;
+	cvode_error = FALSE;
+	cvode_n_user = -99;
+	cvode_n_reactions = -99;
+	cvode_step_fraction = 0.0;
+	cvode_rate_sim_time = 0.0;
 	cvode_rate_sim_time_start = 0.0;
-	cvode_last_good_time    = 0.0;
-	cvode_prev_good_time    = 0.0;
-	cvode_last_good_y       = NULL;
-	cvode_prev_good_y       = NULL;
-	kinetics_machEnv        = NULL;
-	kinetics_y              = NULL;
-	kinetics_abstol         = NULL;
-	kinetics_cvode_mem      = NULL;
-	cvode_pp_assemblage_save= NULL;
-	cvode_ss_assemblage_save= NULL;
-	m_original              = NULL;
-	m_temp                  = NULL;
-	rk_moles                = NULL;
-	set_and_run_attempt     = 0;
-	x0_moles                = NULL;
+	cvode_last_good_time = 0.0;
+	cvode_prev_good_time = 0.0;
+	cvode_last_good_y = NULL;
+	cvode_prev_good_y = NULL;
+	kinetics_machEnv = NULL;
+	kinetics_y = NULL;
+	kinetics_abstol = NULL;
+	kinetics_cvode_mem = NULL;
+	cvode_pp_assemblage_save = NULL;
+	cvode_ss_assemblage_save = NULL;
+	//std::vector<double> m_temp, m_original, rk_moles, x0_moles;
+	set_and_run_attempt = 0;
 	/* model.cpp ------------------------------- */
-	gas_in                  = FALSE;
-	min_value               = 1e-10;
-	normal                  = NULL;
-	ineq_array              = NULL;
-	res                     = NULL;
-	cu                      = NULL;
-	zero                    = NULL;
-	delta1                  = NULL;
-	iu                      = NULL;
-	is                      = NULL;
-	back_eq                 = NULL;
-	normal_max              = 0;
-	ineq_array_max          = 0;
-	res_max                 = 0;
-	cu_max                  = 0;
-	zero_max                = 0;
-	delta1_max              = 0;
-	iu_max                  = 0;
-	is_max                  = 0;
-	back_eq_max             = 0;
+	gas_in = FALSE;
+	min_value = 1e-10;
+	//std::vector<double> normal, ineq_array, res, cu, zero, delta1;
+	//std::vector<int> iu, is, back_eq;									 
 	/* phrq_io_output.cpp ------------------------------- */
-	forward_output_to_log   = 0;
+	forward_output_to_log = pSrc->forward_output_to_log;
 	/* phreeqc_files.cpp ------------------------------- */
-	default_data_base       = string_duplicate("phreeqc.dat");
-#ifdef PHREEQ98
-	int outputlinenr;
-	char *LogFileNameC;
-	char progress_str[512];
-#endif
-#endif
-	/* Pitzer  */	
-	pitzer_model			= pSrc->pitzer_model;
-	sit_model				= pSrc->sit_model;
-	pitzer_pe				= pSrc->pitzer_pe;
+	default_data_base = pSrc->default_data_base;
+	// Pitzer 
+	pitzer_model = pSrc->pitzer_model;
+	sit_model = pSrc->sit_model;
+	pitzer_pe = pSrc->pitzer_pe;
 
-	//full_pitzer             = FALSE;
-	//always_full_pitzer      = FALSE;
-	//ICON					= TRUE;
-	//IC                      = -1;
-	//COSMOT                  = 0;
-	//AW                      = 0;
-	//VP                      = 0;
-	//DW0                     = 0;
 
-	ICON					= pSrc->ICON;
-	/*
-	pitz_params				= NULL;
-	count_pitz_param		= 0;
-	max_pitz_param			= 100;
-	*/
-	for (int i = 0; i < pSrc->count_pitz_param; i++)
+	full_pitzer = pSrc->full_pitzer;
+	always_full_pitzer = pSrc->always_full_pitzer;
+	ICON = pSrc->ICON;
+	IC = pSrc->IC;
+	COSMOT = pSrc->COSMOT;
+	AW = pSrc->AW;
+	VP = pSrc->VP;
+	DW0 = pSrc->DW0;
+	for (int i = 0; i < (int)pSrc->pitz_params.size(); i++)
 	{
-		pitz_param_store(pSrc->pitz_params[i], true);
+		pitz_param_store(pSrc->pitz_params[i]);
 	}
 
-	// auto pitz_param_map
-	/*
-	theta_params			= 0;
-	count_theta_param		= 0;
-	max_theta_param			= 100;
-	use_etheta				= TRUE;
-	OTEMP					= -100.0;
-	OPRESS					= -100.0;
-	A0                      = 0;	
-	spec                    = NULL;
-	cations                 = NULL;
-	anions                  = NULL;
-	neutrals                = NULL;
-	count_cations           = 0;
-	count_anions            = 0;
-	count_neutrals          = 0;
-	MAXCATIONS              = 0;
-	FIRSTANION              = 0;
-	MAXNEUTRAL              = 0;
-	mcb0                    = NULL;
-	mcb1                    = NULL;
-	mcc0                    = NULL;
-	IPRSNT                  = NULL;
-	M                       = NULL;
-	LGAMMA                  = NULL;
+	//pitz_param_map = pSrc->pitz_param_map; created by store
+	for (int i = 0; i < (int)pSrc->theta_params.size(); i++)
+	{
+		size_t count_theta_params = theta_params.size();
+		theta_params.resize(count_theta_params + 1);
+		theta_params[count_theta_params] = new class theta_param;
+		*theta_params[count_theta_params] = *pSrc->theta_params[i];
+	}
+	use_etheta = pSrc->use_etheta;
+	OTEMP = pSrc->OTEMP;
+	OPRESS = pSrc->OPRESS;
+	A0 = pSrc->A0;
+	aphi = pitz_param_copy(pSrc->aphi);
+	// will be rebuilt
+	spec = pSrc->spec;
+	cations = pSrc->cations;
+	anions = pSrc->anions;
+	neutrals = pSrc->neutrals;
+	count_cations = pSrc->count_cations;
+	count_anions = pSrc->count_anions;
+	count_neutrals = pSrc->count_neutrals;
+	MAXCATIONS = pSrc->MAXCATIONS;
+	FIRSTANION = pSrc->FIRSTANION;
+	MAXNEUTRAL = pSrc->MAXNEUTRAL;
+	mcb0 = pSrc->mcb0;
+	mcb1 = pSrc->mcb1;
+	mcc0 = pSrc->mcc0;
+	IPRSNT = pSrc->IPRSNT;
+	M = pSrc->M;
+	LGAMMA = pSrc->LGAMMA;
 	for (int i = 0; i < 23; i++)
 	{
-		BK[i]				= 0.0;
-		DK[i]				= 0.0;
+		BK[i] = pSrc->BK[i];
+		DK[i] = pSrc->DK[i];
 	}
-	*/
-
-#ifdef PHREEQ98
-	int connect_simulations, graph_initial_solutions;
-	int shifts_as_points;
-	int chart_type;
-	int ShowChart;
-	int RowOffset, ColumnOffset;
-#endif
-	dummy                   = 0;
+	dummy = 0;
 	/* print.cpp ------------------------------- */
 	/*
 	sformatf_buffer = (char *) PHRQ_malloc(256 * sizeof(char));
-	if (sformatf_buffer == NULL) 
+	if (sformatf_buffer == NULL)
 		malloc_error();
 	sformatf_buffer_size = 256;
 	*/
-#ifdef PHREEQ98
-	int colnr, rownr;
-	int graph_initial_solutions;
-	int prev_advection_step, prev_transport_step;	/*, prev_reaction_step */
-	/* int shifts_as_points; */
-	int chart_type;
-	int AddSeries;
-	int FirstCallToUSER_GRAPH;
-#endif
 	/* read.cpp */
-	prev_next_char          = NULL;
+	prev_next_char = NULL;
 #if defined PHREEQ98 
 	int shifts_as_points;
 #endif
@@ -2407,27 +1922,28 @@ Phreeqc::InternalCopy(const Phreeqc *pSrc)
 	/* readtr.cpp */
 	// auto dump_file_name_cpp;
 	/* sit.cpp ------------------------------- */
-/*
-	sit_params              = NULL;
-	count_sit_param			= 0;
-	max_sit_param			= 100;
-	// auto sit_param_map	
-	sit_A0                  = 0;
-	sit_count_cations       = 0;
-	sit_count_anions        = 0;
-	sit_count_neutrals      = 0;
-	sit_MAXCATIONS          = 0;
-	sit_FIRSTANION          = 0;
-	sit_MAXNEUTRAL          = 0;
-	sit_IPRSNT              = NULL;
-	sit_M                   = NULL;
-	sit_LGAMMA              = NULL;
-*/
-	
-	for (int i = 0; i < pSrc->count_sit_param; i++)
+	for (int i = 0; i < (int)pSrc->sit_params.size(); i++)
 	{
-		sit_param_store(pSrc->sit_params[i], true);
+		sit_param_store(pSrc->sit_params[i]);
 	}
+	//sit_param_map = pSrc->sit_param_map; // filled by store
+	sit_A0 = pSrc->sit_A0;
+	sit_count_cations = pSrc->sit_count_cations;
+	sit_count_anions = pSrc->sit_count_anions;
+	sit_count_neutrals = pSrc->sit_count_neutrals;
+	sit_MAXCATIONS = pSrc->sit_MAXCATIONS;
+	sit_FIRSTANION = pSrc->sit_FIRSTANION;
+	sit_MAXNEUTRAL = pSrc->sit_MAXNEUTRAL;
+	sit_IPRSNT = pSrc->sit_IPRSNT;
+	sit_M = pSrc->sit_M;
+	sit_LGAMMA = pSrc->sit_LGAMMA;
+	s_list = pSrc->s_list;
+	cation_list = pSrc->cation_list;
+	neutral_list = pSrc->neutral_list;
+	anion_list = pSrc->anion_list;
+	ion_list = pSrc->ion_list;
+	param_list = pSrc->param_list;
+
 	/* tidy.cpp ------------------------------- */
 	//a0                      = 0;
 	//a1                      = 0;
@@ -2442,38 +1958,34 @@ Phreeqc::InternalCopy(const Phreeqc *pSrc)
 
 	/* transport.cpp ------------------------------- */
 	/* storage is created and freed in tranport.cpp */
-	sol_D                   = NULL;   
-	sol_D_dbg               = NULL;
-	J_ij                    = NULL;
-	J_ij_il                 = NULL;
-	J_ij_count_spec         = pSrc->J_ij_count_spec;
-	m_s                     = NULL;
-	count_m_s               = pSrc->count_m_s;
-	tot1_h                  = pSrc->tot1_h;
-	tot1_o                  = pSrc->tot1_o;
-	tot2_h                  = pSrc->tot2_h;
-	tot2_o                  = pSrc->tot2_o;
-	diffc_max               = pSrc->diffc_max;
-	diffc_tr                = pSrc->diffc_tr;
-	J_ij_sum                = pSrc->J_ij_sum;
-	transp_surf             = pSrc->transp_surf;
-	heat_mix_array          = NULL;
-	temp1                   = NULL;
-	temp2                   = NULL;
-	nmix                    = pSrc->nmix;
-	heat_nmix               = pSrc->heat_nmix;
-	heat_mix_f_imm          = pSrc->heat_mix_f_imm;
-	heat_mix_f_m            = pSrc->heat_mix_f_m;
-	warn_MCD_X              = pSrc->warn_MCD_X;
-	warn_fixed_Surf         = pSrc->warn_fixed_Surf;
+	sol_D = NULL;
+	sol_D_dbg = NULL;
+	J_ij = NULL;
+	J_ij_il = NULL;
+	J_ij_count_spec = pSrc->J_ij_count_spec;
+	m_s = NULL;
+	count_m_s = pSrc->count_m_s;
+	tot1_h = pSrc->tot1_h;
+	tot1_o = pSrc->tot1_o;
+	tot2_h = pSrc->tot2_h;
+	tot2_o = pSrc->tot2_o;
+	diffc_max = pSrc->diffc_max;
+	diffc_tr = pSrc->diffc_tr;
+	J_ij_sum = pSrc->J_ij_sum;
+	transp_surf = pSrc->transp_surf;
+	heat_mix_array = NULL;
+	temp1 = NULL;
+	temp2 = NULL;
+	nmix = pSrc->nmix;
+	heat_nmix = pSrc->heat_nmix;
+	heat_mix_f_imm = pSrc->heat_mix_f_imm;
+	heat_mix_f_m = pSrc->heat_mix_f_m;
+	warn_MCD_X = pSrc->warn_MCD_X;
+	warn_fixed_Surf = pSrc->warn_fixed_Surf;
+	current_x = pSrc->current_x;
+	current_A = pSrc->current_A;
+	fix_current = pSrc->fix_current;
 
-#ifdef PHREEQ98
-	int AutoLoadOutputFile, CreateToC;
-	int ProcessMessages, ShowProgress, ShowProgressWindow, ShowChart;
-	int outputlinenr;
-	int stop_calculations;
-	char err_str98[80];
-#endif
 	/* utilities.cpp ------------------------------- */
 	//spinner                 = 0;
 	//// keycount;
@@ -2481,6 +1993,11 @@ Phreeqc::InternalCopy(const Phreeqc *pSrc)
 	//{
 	//	keycount.push_back(0);
 	//}
+	spinner = pSrc->spinner;
+	gfw_map = pSrc->gfw_map;
+	//rates_map = pSrc->rates_map;
+	sum_species_map = pSrc->sum_species_map;
+	sum_species_map_db = pSrc->sum_species_map_db;
 
 	// make sure new_model gets set
 	this->keycount[Keywords::KEY_SOLUTION_SPECIES] = 1;
@@ -2504,7 +2021,12 @@ Phreeqc &Phreeqc::operator=(const Phreeqc &rhs)
 	}
 
 	// copy Phreeqc object to this
-	this->phrq_io = rhs.phrq_io;
+	//this->phrq_io = rhs.phrq_io;
+	//this->phrq_io = new PHRQ_io;
+#if !defined(R_SO)
+	this->phrq_io->Set_output_ostream(&std::cout);
+	this->phrq_io->Set_error_ostream(&std::cerr);
+#endif	
 	this->init();
 	this->initialize();
 	this->InternalCopy(&rhs);
diff --git a/Phreeqc.h b/Phreeqc.h
index d02e2326..7e4e0c7d 100644
--- a/Phreeqc.h
+++ b/Phreeqc.h
@@ -1,7 +1,16 @@
 #ifndef _INC_PHREEQC_H
 #define _INC_PHREEQC_H
 #if defined(WIN32)
-#include <windows.h>
+#  if defined(PHREEQCI_GUI)
+#    ifndef WINVER
+#      define WINVER 0x0400
+#    endif
+#    include <afx.h>
+#  endif
+#  include <windows.h>
+#  if defined(PHREEQCI_GUI)
+#    include "../../resource.h"
+#  endif
 #endif
 #if defined(WIN32_MEMORY_DEBUG)
 #define _CRTDBG_MAP_ALLOC
@@ -17,9 +26,6 @@ typedef unsigned char boolean;
 #include <fstream>
 #include <sstream>
 #include <map>
-#ifdef HASH
-#include <hash_map>
-#endif
 #include <string.h>
 #include <stdlib.h>
 #include <ctype.h>
@@ -47,7 +53,6 @@ typedef unsigned char boolean;
 
 class cxxNameDouble;
 class cxxKinetics;
-//class cxxMix;
 class cxxKineticsComp;
 class cxxExchange;
 class cxxExchComp;
@@ -62,17 +67,17 @@ class cxxSolutionIsotope;
 class cxxSSassemblage;
 class cxxSS;
 class cxxStorageBin;
+class PBasic;
 
 #include "global_structures.h"
-class PBasic;
 
 class Phreeqc
 {
 public:
-	Phreeqc(PHRQ_io *io = NULL);
-	Phreeqc(const Phreeqc &src);
-	void InternalCopy(const Phreeqc *pSrc);
-	Phreeqc &operator=(const Phreeqc &rhs); 
+	Phreeqc(PHRQ_io* io = NULL);
+	Phreeqc(const Phreeqc& src);
+	void InternalCopy(const Phreeqc* pSrc);
+	Phreeqc& operator=(const Phreeqc& rhs);
 	~Phreeqc(void);
 
 public:
@@ -84,79 +89,85 @@ public:
 	int advection(void);
 
 	// basicsubs.cpp -------------------------------
-	int basic_compile(char *commands, void **lnbase, void **vbase, void **lpbase);
-	int basic_run(char *commands, void *lnbase, void *vbase, void *lpbase);
+	int basic_compile(const char* commands, void** lnbase, void** vbase, void** lpbase);
+	int basic_run(char* commands, void* lnbase, void* vbase, void* lpbase);
 	void basic_free(void);
 #ifdef IPHREEQC_NO_FORTRAN_MODULE
-	double basic_callback(double x1, double x2, char * str);
+	double basic_callback(double x1, double x2, char* str);
 #else
-	double basic_callback(double x1, double x2, const char * str);
+	double basic_callback(double x1, double x2, const char* str);
 #endif
-	void register_basic_callback(double ( *fcn)(double x1, double x2, const char *str, void *cookie), void *cookie1);
+	void register_basic_callback(double (*fcn)(double x1, double x2, const char* str, void* cookie), void* cookie1);
 #ifdef IPHREEQC_NO_FORTRAN_MODULE
-	void register_fortran_basic_callback(double ( *fcn)(double *x1, double *x2, char *str, size_t l));
+	void register_fortran_basic_callback(double (*fcn)(double* x1, double* x2, char* str, size_t l));
 #else
-	void register_fortran_basic_callback(double ( *fcn)(double *x1, double *x2, const char *str, int l));
+	void register_fortran_basic_callback(double (*fcn)(double* x1, double* x2, const char* str, int l));
 #endif
 
-	LDBLE activity(const char *species_name);
-	LDBLE activity_coefficient(const char *species_name);
-	LDBLE log_activity_coefficient(const char *species_name);
-	LDBLE aqueous_vm(const char *species_name);
-	LDBLE phase_vm(const char *phase_name);
-	LDBLE diff_c(const char *species_name);
-	LDBLE setdiff_c(const char *species_name, double d);
+	LDBLE activity(const char* species_name);
+	LDBLE activity_coefficient(const char* species_name);
+	LDBLE log_activity_coefficient(const char* species_name);
+	LDBLE aqueous_vm(const char* species_name);
+	LDBLE phase_vm(const char* phase_name);
+	LDBLE diff_c(const char* species_name);
+	LDBLE setdiff_c(const char* species_name, double d);
+	LDBLE flux_mcd(const char* species_name, int option);
 	LDBLE sa_declercq(double type, double sa, double d, double m, double m0, double gfw);
 	LDBLE calc_SC(void);
 	/* VP: Density Start */
 	LDBLE calc_dens(void);
 	/* VP: Density End */
-	LDBLE calc_logk_n(const char *name);
-	LDBLE calc_logk_p(const char *name);
-	LDBLE calc_logk_s(const char *name);
-	LDBLE calc_surface_charge(const char *surface_name);
-	LDBLE calc_t_sc(const char *name);
-	LDBLE diff_layer_total(const char *total_name, const char *surface_name);
-	LDBLE edl_species(const char *surf_name, LDBLE * count, char ***names, LDBLE ** moles, LDBLE * area, LDBLE * thickness);
-	int get_edl_species(cxxSurfaceCharge & charge_ref);
-	LDBLE equi_phase(const char *phase_name);
-	LDBLE equi_phase_delta(const char *phase_name);
-	LDBLE equivalent_fraction(const char *name, LDBLE *eq, std::string &elt_name);
-	LDBLE find_gas_comp(const char *gas_comp_name);
+	LDBLE calc_logk_n(const char* name);
+	LDBLE calc_logk_p(const char* name);
+	LDBLE calc_logk_s(const char* name);
+	LDBLE calc_deltah_s(const char* name);
+	LDBLE calc_deltah_p(const char* name);
+	LDBLE dh_a0(const char* name);
+	LDBLE dh_bdot(const char* name);
+	LDBLE calc_surface_charge(const char* surface_name);
+	LDBLE calc_t_sc(const char* name);
+	LDBLE diff_layer_total(const char* total_name, const char* surface_name);
+	LDBLE edl_species(const char* surf_name, LDBLE* count, char*** names, LDBLE** moles, LDBLE* area, LDBLE* thickness);
+	int get_edl_species(cxxSurfaceCharge& charge_ref);
+	LDBLE equi_phase(const char* phase_name);
+	LDBLE equi_phase_delta(const char* phase_name);
+	LDBLE equivalent_fraction(const char* name, LDBLE* eq, std::string& elt_name);
+	LDBLE find_gas_comp(const char* gas_comp_name);
 	LDBLE find_gas_p(void);
 	LDBLE find_gas_vm(void);
-	LDBLE find_misc1(const char *ss_name);
-	LDBLE find_misc2(const char *ss_name);
-	LDBLE find_ss_comp(const char *ss_comp_name);
-	LDBLE get_calculate_value(const char *name);
-	char * iso_unit(const char *total_name);
-	LDBLE iso_value(const char *total_name);
-	LDBLE kinetics_moles(const char *kinetics_name);
-	LDBLE kinetics_moles_delta(const char *kinetics_name);
-	LDBLE log_activity(const char *species_name);
-	LDBLE log_molality(const char *species_name);
-	LDBLE molality(const char *species_name);
+	LDBLE find_misc1(const char* ss_name);
+	LDBLE find_misc2(const char* ss_name);
+	LDBLE find_ss_comp(const char* ss_comp_name);
+	LDBLE get_calculate_value(const char* name);
+	char* iso_unit(const char* total_name);
+	LDBLE iso_value(const char* total_name);
+	LDBLE kinetics_moles(const char* kinetics_name);
+	LDBLE kinetics_moles_delta(const char* kinetics_name);
+	LDBLE log_activity(const char* species_name);
+	LDBLE log_molality(const char* species_name);
+	LDBLE molality(const char* species_name);
 	LDBLE pressure(void);
-	LDBLE pr_pressure(const char *phase_name);
-	LDBLE pr_phi(const char *phase_name);
-	LDBLE saturation_ratio(const char *phase_name);
-	int saturation_index(const char *phase_name, LDBLE * iap, LDBLE * si);
+	LDBLE pr_pressure(const char* phase_name);
+	LDBLE pr_phi(const char* phase_name);
+	LDBLE saturation_ratio(const char* phase_name);
+	int saturation_index(const char* phase_name, LDBLE* iap, LDBLE* si);
 	int solution_number(void);
-	LDBLE solution_sum_secondary(const char *total_name);
-	LDBLE sum_match_gases(const char *stemplate, const char *name);
-	LDBLE sum_match_species(const char *stemplate, const char *name);
-	LDBLE sum_match_ss(const char *stemplate, const char *name);
-	int match_elts_in_species(const char *name, const char *stemplate);
-	int extract_bracket(char **string, char *bracket_string);
-	LDBLE surf_total(const char *total_name, const char *surface_name);
-	LDBLE surf_total_no_redox(const char *total_name, const char *surface_name);
-	static int system_species_compare(const void *ptr1, const void *ptr2);
-	LDBLE system_total(const char *total_name, LDBLE * count, char ***names,
-		char ***types, LDBLE ** moles);
-	std::string kinetics_formula(std::string kinetics_name, cxxNameDouble &stoichiometry);
-	std::string phase_formula(std::string phase_name, cxxNameDouble &stoichiometry);
-	std::string species_formula(std::string phase_name, cxxNameDouble &stoichiometry);
-	LDBLE list_ss(std::string ss_name, cxxNameDouble &composition);
+	LDBLE solution_sum_secondary(const char* total_name);
+	LDBLE sum_match_gases(const char* stemplate, const char* name);
+	LDBLE sum_match_species(const char* stemplate, const char* name);
+	LDBLE sum_match_ss(const char* stemplate, const char* name);
+	int match_elts_in_species(const char* name, const char* stemplate);
+	int extract_bracket(const char** string, char* bracket_string);
+	LDBLE surf_total(const char* total_name, const char* surface_name);
+	LDBLE surf_total_no_redox(const char* total_name, const char* surface_name);
+	static int system_species_compare(const void* ptr1, const void* ptr2);
+	static int system_species_compare_name(const void* ptr1, const void* ptr2);
+	LDBLE system_total(const char* total_name, LDBLE* count, char*** names,
+		char*** types, LDBLE** moles, int i);
+	std::string kinetics_formula(std::string kinetics_name, cxxNameDouble& stoichiometry);
+	std::string phase_formula(std::string phase_name, cxxNameDouble& stoichiometry);
+	std::string species_formula(std::string phase_name, cxxNameDouble& stoichiometry);
+	LDBLE list_ss(std::string ss_name, cxxNameDouble& composition);
 	int system_total_elements(void);
 	int system_total_si(void);
 	int system_total_aq(void);
@@ -166,129 +177,102 @@ public:
 	int system_total_equi(void);
 	int system_total_kin(void);
 	int system_total_ss(void);
-	int system_total_elt(const char *total_name);
-	int system_total_elt_secondary(const char *total_name);
-	LDBLE total(const char *total_name);
-	LDBLE total_mole(const char *total_name);
-	int system_total_solids(cxxExchange *exchange_ptr,
-		cxxPPassemblage *pp_assemblage_ptr,
-		cxxGasPhase *gas_phase_ptr,
-		cxxSSassemblage *ss_assemblage_ptr,
-		cxxSurface *surface_ptr);
+	int system_total_elt(const char* total_name);
+	int system_total_elt_secondary(const char* total_name);
+	LDBLE total(const char* total_name);
+	LDBLE total_mole(const char* total_name);
+	int system_total_solids(cxxExchange* exchange_ptr,
+		cxxPPassemblage* pp_assemblage_ptr,
+		cxxGasPhase* gas_phase_ptr,
+		cxxSSassemblage* ss_assemblage_ptr,
+		cxxSurface* surface_ptr);
 
-	static LDBLE f_rho(LDBLE rho_old, void *cookie);
-	static LDBLE f_Vm(LDBLE v1, void *cookie);
+	static LDBLE f_rho(LDBLE rho_old, void* cookie);
+	static LDBLE f_Vm(LDBLE v1, void* cookie);
 	LDBLE calc_solution_volume(void);
 
-	// chart.cpp
-#if defined PHREEQ98 
-	void DeleteCurves(void);
-	void ExtractCurveInfo(char *line, int curvenr);
-	void  GridChar(char *s, char *a);
-	void MallocCurves(int nc, int ncxy);
-	int OpenCSVFile(char file_name[MAX_LENGTH]);
-	void SaveCurvesToFile(char file_name[MAX_LENGTH]);
-	void PlotXY(char *x, char *y);
-	void ReallocCurves(int new_nc);
-	void ReallocCurveXY(int i);
-	void SetAxisScale(char *a, int j, char *token, int true_);
-	void SetAxisTitles(char *s, int i);
-	void SetChartTitle(char *s);
-	void start_chart(bool end);
-#endif
-
 	// cl1.cpp -------------------------------
 	int cl1(int k, int l, int m, int n,
 		int nklmd, int n2d,
-		LDBLE * q,
-		int *kode, LDBLE toler,
-		int *iter, LDBLE * x, LDBLE * res, LDBLE * error,
-		LDBLE * cu, int *iu, int *s, int check);
+		LDBLE* q,
+		int* kode, LDBLE toler,
+		int* iter, LDBLE* x, LDBLE* res, LDBLE* error,
+		LDBLE* cu, int* iu, int* s, int check);
 	void cl1_space(int check, int n2d, int klm, int nklmd);
 
 	// cl1mp.cpp -------------------------------
 	int cl1mp(int k, int l, int m, int n,
 		int nklmd, int n2d,
-		LDBLE * q_arg,
-		int *kode, LDBLE toler,
-		int *iter, LDBLE * x_arg, LDBLE * res_arg, LDBLE * error,
-		LDBLE * cu_arg, int *iu, int *s, int check, LDBLE censor_arg);
+		LDBLE* q_arg,
+		int* kode, LDBLE toler,
+		int* iter, LDBLE* x_arg, LDBLE* res_arg, LDBLE* error,
+		LDBLE* cu_arg, int* iu, int* s, int check, LDBLE censor_arg);
 
 	// class_main.cpp -------------------------------
 	int write_banner(void);
 
 	/* default.cpp */
 public:
-	int close_input_files(void);
-	int close_output_files(void);
-	static int istream_getc(void *cookie);
-	int process_file_names(int argc, char *argv[], std::istream **db_cookie,
-		std::istream **input_cookie, int log);
+	//int close_input_files(void);
+	//int close_output_files(void);
+	//static int istream_getc(void* cookie);
+	int process_file_names(int argc, char* argv[], std::istream** db_cookie,
+		std::istream** input_cookie, int log);
 
 	/* PHRQ_io_output.cpp */
-	void screen_msg(const char * str);
+	void screen_msg(const char* str);
 
-	void echo_msg(const char *err_str);
-	int warning_msg(const char *err_str);
+	void echo_msg(const char* err_str);
+	int warning_msg(const char* err_str);
 	void set_forward_output_to_log(int value);
 	int get_forward_output_to_log(void);
 
 	// dump_ostream
-	bool dump_open(const char *file_name);
+	bool dump_open(const char* file_name);
 	void dump_flush(void);
 	void dump_close(void);
-	void dump_msg(const char * str);
+	void dump_msg(const char* str);
 
 	// log_ostream
-	bool log_open(const char *file_name);
+	bool log_open(const char* file_name);
 	void log_flush(void);
 	void log_close(void);
-	void log_msg(const char * str);
+	void log_msg(const char* str);
 
 	// error_ostream
-	bool error_open(const char *file_name);
+	bool error_open(const char* file_name);
 	void error_flush(void);
 	void error_close(void);
-	void error_msg(const char * str, bool stop=false);
+	void error_msg(const char* str, bool stop = false);
 
 	// output_ostream
-	bool output_open(const char *file_name);
+	bool output_open(const char* file_name);
 	void output_flush(void);
 	void output_close(void);
-	void output_msg(const char * str);
+	void output_msg(const char* str);
 
 	// punch_ostream
-	bool punch_open(const char *file_name, int n_user);
+	bool punch_open(const char* file_name, int n_user);
 	void punch_flush(void);
 	void punch_close(void);
-	void punch_msg(const char * str);
+	void punch_msg(const char* str);
 
-	void fpunchf_heading(const char *name);
-	void fpunchf(const char *name, const char *format, double d);
-	void fpunchf(const char *name, const char *format, char * d);
-	void fpunchf(const char *name, const char *format, int d);
-	void fpunchf_user(int user_index, const char *format, double d);
-	void fpunchf_user(int user_index, const char *format, char * d);
-	int fpunchf_end_row(const char *format);
-#ifdef SKIP
-	// dw.cpp -------------------------------
-	int BB(LDBLE T);
-	LDBLE PS(LDBLE T);
-	LDBLE VLEST(LDBLE T);
-	int DFIND(LDBLE * DOUT, LDBLE P, LDBLE D, LDBLE T);
-	int QQ(LDBLE T, LDBLE D);
-	LDBLE BASE(LDBLE D);
-#endif
+	void fpunchf_heading(const char* name);
+	void fpunchf(const char* name, const char* format, double d);
+	void fpunchf(const char* name, const char* format, char* d);
+	void fpunchf(const char* name, const char* format, int d);
+	void fpunchf_user(int user_index, const char* format, double d);
+	void fpunchf_user(int user_index, const char* format, char* d);
+	int fpunchf_end_row(const char* format);
 	// input.cpp -------------------------------
 	int reading_database(void);
 	void set_reading_database(int reading_database);
-	int check_line(const char *string, int allow_empty, int allow_eof,
+	int check_line(const char* string, int allow_empty, int allow_eof,
 		int allow_keyword, int print);
-	int add_char_to_line(int *i, char c);
-	int check_line_impl(const char *string, int allow_empty,
+	int check_line_impl(const char* string, int allow_empty,
 		int allow_eof, int allow_keyword, int print);
 	int get_line(void);
-	int get_logical_line(void *cookie, int *l);
+	//int get_logical_line(void* cookie, int* l);
 	int read_database(void);
 	int run_simulations(void);
 
@@ -296,102 +280,99 @@ public:
 	int calc_all_g(void);
 	int calc_init_g(void);
 	int initial_surface_water(void);
-	int sum_diffuse_layer(cxxSurfaceCharge *surface_charge_ptr1);
+	int sum_diffuse_layer(cxxSurfaceCharge* surface_charge_ptr1);
 	int calc_all_donnan(void);
 	int calc_init_donnan(void);
 	LDBLE g_function(LDBLE x_value);
 	LDBLE midpnt(LDBLE x1, LDBLE x2, int n);
-	void polint(LDBLE * xa, LDBLE * ya, int n, LDBLE xv, LDBLE * yv,
-		LDBLE * dy);
-	LDBLE qromb_midpnt(cxxSurfaceCharge *charge_ptr, LDBLE x1, LDBLE x2);
-	LDBLE calc_psi_avg(cxxSurfaceCharge *charge_ptr, LDBLE surf_chrg_eq);
-	int calc_all_donnan_music(void);
-	int calc_init_donnan_music(void);
+	void polint(LDBLE* xa, LDBLE* ya, int n, LDBLE xv, LDBLE* yv,
+		LDBLE* dy);
+	LDBLE qromb_midpnt(cxxSurfaceCharge* charge_ptr, LDBLE x1, LDBLE x2);
+	LDBLE calc_psi_avg(cxxSurfaceCharge* charge_ptr, LDBLE surf_chrg_eq);
 
 	// inverse.cpp -------------------------------
 	int inverse_models(void);
-	int add_to_file(const char *filename, const char *string);
+	int add_to_file(const char* filename, const char* string);
 	int bit_print(unsigned long bits, int l);
-	int carbon_derivs(struct inverse *inv_ptr);
-	int check_isotopes(struct inverse *inv_ptr);
-	int check_solns(struct inverse *inv_ptr);
-	int count_isotope_unknowns(struct inverse *inv_ptr,
-		struct isotope **isotope_unknowns);
-	cxxSolutionIsotope *get_isotope(cxxSolution *solution_ptr, const char *elt);
-	LDBLE get_inv_total(cxxSolution *solution_ptr, const char *elt);
-	int isotope_balance_equation(struct inverse *inv_ptr, int row, int n);
+	int carbon_derivs(class inverse* inv_ptr);
+	int check_isotopes(class inverse* inv_ptr);
+	int check_solns(class inverse* inv_ptr);
+	bool set_isotope_unknowns(class inverse* inv_ptrs);
+	cxxSolutionIsotope* get_isotope(cxxSolution* solution_ptr, const char* elt);
+	LDBLE get_inv_total(cxxSolution* solution_ptr, const char* elt);
+	int isotope_balance_equation(class inverse* inv_ptr, int row, int n);
 	int post_mortem(void);
 	bool test_cl1_solution(void);
 	unsigned long get_bits(unsigned long bits, int position, int number);
-	unsigned long minimal_solve(struct inverse *inv_ptr,
+	unsigned long minimal_solve(class inverse* inv_ptr,
 		unsigned long minimal_bits);
-	void dump_netpath(struct inverse *inv_ptr);
-	int dump_netpath_pat(struct inverse *inv_ptr);
-	int next_set_phases(struct inverse *inv_ptr, int first_of_model_size,
+	void dump_netpath(class inverse* inv_ptr);
+	int dump_netpath_pat(class inverse* inv_ptr);
+	int next_set_phases(class inverse* inv_ptr, int first_of_model_size,
 		int model_size);
-	int phase_isotope_inequalities(struct inverse *inv_ptr);
-	int print_model(struct inverse *inv_ptr);
-	int punch_model_heading(struct inverse *inv_ptr);
-	int punch_model(struct inverse *inv_ptr);
-	void print_isotope(FILE * netpath_file, cxxSolution *solution_ptr,
-		const char *elt, const char *string);
-	void print_total(FILE * netpath_file, cxxSolution *solution_ptr,
-		const char *elt, const char *string);
-	void print_total_multi(FILE * netpath_file, cxxSolution *solution_ptr,
-		const char *string, const char *elt0,
-		const char *elt1, const char *elt2, const char *elt3,
-		const char *elt4);
+	int phase_isotope_inequalities(class inverse* inv_ptr);
+	int print_model(class inverse* inv_ptr);
+	int punch_model_heading(class inverse* inv_ptr);
+	int punch_model(class inverse* inv_ptr);
+	void print_isotope(FILE* netpath_file, cxxSolution* solution_ptr,
+		const char* elt, const char* string);
+	void print_total(FILE* netpath_file, cxxSolution* solution_ptr,
+		const char* elt, const char* string);
+	void print_total_multi(FILE* netpath_file, cxxSolution* solution_ptr,
+		const char* string, const char* elt0,
+		const char* elt1, const char* elt2, const char* elt3,
+		const char* elt4);
 
-	void print_total_pat(FILE * netpath_file, const char *elt,
-		const char *string);
-	int range(struct inverse *inv_ptr, unsigned long cur_bits);
+	void print_total_pat(FILE* netpath_file, const char* elt,
+		const char* string);
+	int range(class inverse* inv_ptr, unsigned long cur_bits);
 	int save_bad(unsigned long bits);
 	int save_good(unsigned long bits);
 	int save_minimal(unsigned long bits);
 	unsigned long set_bit(unsigned long bits, int position, int value);
-	int setup_inverse(struct inverse *inv_ptr);
+	int setup_inverse(class inverse* inv_ptr);
 	int set_initial_solution(int n_user_old, int n_user_new);
-	int set_ph_c(struct inverse *inv_ptr,
-		int i, cxxSolution *soln_ptr_orig,	int n_user_new,
+	int set_ph_c(class inverse* inv_ptr,
+		int i, cxxSolution* soln_ptr_orig, int n_user_new,
 		LDBLE d_alk, LDBLE ph_factor, LDBLE alk_factor);
-	int shrink(struct inverse *inv_ptr, LDBLE * array_in,
-		LDBLE * array_out, int *k, int *l, int *m, int *n,
-		unsigned long cur_bits, LDBLE * delta_l, int *col_back_l,
-		int *row_back_l);
-	int solve_inverse(struct inverse *inv_ptr);
-	int solve_with_mask(struct inverse *inv_ptr, unsigned long cur_bits);
+	int shrink(class inverse* inv_ptr, LDBLE* array_in,
+		LDBLE* array_out, int* k, int* l, int* m, int* n,
+		unsigned long cur_bits, LDBLE* delta_l, int* col_back_l,
+		int* row_back_l);
+	int solve_inverse(class inverse* inv_ptr);
+	int solve_with_mask(class inverse* inv_ptr, unsigned long cur_bits);
 	int subset_bad(unsigned long bits);
 	int subset_minimal(unsigned long bits);
 	int superset_minimal(unsigned long bits);
-	int write_optimize_names(struct inverse *inv_ptr);
+	int write_optimize_names(class inverse* inv_ptr);
 
 	// isotopes.cpp -------------------------------
-	int add_isotopes(cxxSolution &solution_ptr);
+	int add_isotopes(cxxSolution& solution_ptr);
 	int calculate_values(void);
-	int calculate_isotope_moles(struct element *elt_ptr,
-		cxxSolution *solution_ptr, LDBLE total_moles);
-	LDBLE convert_isotope(struct master_isotope *master_isotope_ptr, LDBLE ratio);
-	int from_pcil(struct master_isotope *master_isotope_ptr);
-	int from_permil(struct master_isotope *master_isotope_ptr, LDBLE major_total);
-	int from_pct(struct master_isotope *master_isotope_ptr, LDBLE major_total);
-	int from_tu(struct master_isotope *master_isotope_ptr);
-	struct calculate_value *calculate_value_alloc(void);
-	int calculate_value_free(struct calculate_value *calculate_value_ptr);
-	struct calculate_value *calculate_value_search(const char *name);
-	struct calculate_value *calculate_value_store(const char *name,
+	int calculate_isotope_moles(class element* elt_ptr,
+		cxxSolution* solution_ptr, LDBLE total_moles);
+	LDBLE convert_isotope(class master_isotope* master_isotope_ptr, LDBLE ratio);
+	int from_pcil(class master_isotope* master_isotope_ptr);
+	int from_permil(class master_isotope* master_isotope_ptr, LDBLE major_total);
+	int from_pct(class master_isotope* master_isotope_ptr, LDBLE major_total);
+	int from_tu(class master_isotope* master_isotope_ptr);
+	class calculate_value* calculate_value_alloc(void);
+	int calculate_value_free(class calculate_value* calculate_value_ptr);
+	class calculate_value* calculate_value_search(const char* name);
+	class calculate_value* calculate_value_store(const char* name,
 		int replace_if_found);
-	struct isotope_alpha *isotope_alpha_alloc(void);
-	struct isotope_alpha *isotope_alpha_search(const char *name);
-	struct isotope_alpha *isotope_alpha_store(const char *name,
+	class isotope_alpha* isotope_alpha_alloc(void);
+	class isotope_alpha* isotope_alpha_search(const char* name);
+	class isotope_alpha* isotope_alpha_store(const char* name,
 		int replace_if_found);
-	struct isotope_ratio *isotope_ratio_alloc(void);
-	struct isotope_ratio *isotope_ratio_search(const char *name);
-	struct isotope_ratio *isotope_ratio_store(const char *name,
+	class isotope_ratio* isotope_ratio_alloc(void);
+	class isotope_ratio* isotope_ratio_search(const char* name);
+	class isotope_ratio* isotope_ratio_store(const char* name,
 		int replace_if_found);
-	struct master_isotope *master_isotope_store(const char *name,
+	class master_isotope* master_isotope_store(const char* name,
 		int replace_if_found);
-	struct master_isotope *master_isotope_alloc(void);
-	struct master_isotope *master_isotope_search(const char *name);
+	class master_isotope* master_isotope_alloc(void);
+	class master_isotope* master_isotope_search(const char* name);
 	int print_initial_solution_isotopes(void);
 	int print_isotope_ratios(void);
 	int print_isotope_alphas(void);
@@ -401,10 +382,10 @@ public:
 	int read_isotopes(void);
 	int read_isotope_ratios(void);
 	int read_isotope_alphas(void);
-	int calculate_value_init(struct calculate_value *calculate_value_ptr);
-	int isotope_alpha_init(struct isotope_alpha *isotope_alpha_ptr);
-	int isotope_ratio_init(struct isotope_ratio *isotope_ratio_ptr);
-	int master_isotope_init(struct master_isotope *master_isotope_ptr);
+	int calculate_value_init(class calculate_value* calculate_value_ptr);
+	int isotope_alpha_init(class isotope_alpha* isotope_alpha_ptr);
+	int isotope_ratio_init(class isotope_ratio* isotope_ratio_ptr);
+	int master_isotope_init(class master_isotope* master_isotope_ptr);
 
 	// kinetics.cpp -------------------------------
 	void cvode_init(void);
@@ -418,16 +399,16 @@ public:
 	int free_cvode(void);
 public:
 	static void f(integertype N, realtype t, N_Vector y, N_Vector ydot,
-		void *f_data);
-	static void Jac(integertype N, DenseMat J, RhsFn f, void *f_data, realtype t,
+		void* f_data);
+	static void Jac(integertype N, DenseMat J, RhsFn f, void* f_data, realtype t,
 		N_Vector y, N_Vector fy, N_Vector ewt, realtype h,
-		realtype uround, void *jac_data, long int *nfePtr,
+		realtype uround, void* jac_data, long int* nfePtr,
 		N_Vector vtemp1, N_Vector vtemp2, N_Vector vtemp3);
 
-	int calc_final_kinetic_reaction(cxxKinetics *kinetics_ptr);
-	int calc_kinetic_reaction(cxxKinetics *kinetics_ptr,
+	int calc_final_kinetic_reaction(cxxKinetics* kinetics_ptr);
+	int calc_kinetic_reaction(cxxKinetics* kinetics_ptr,
 		LDBLE time_step);
-	bool limit_rates(cxxKinetics *kinetics_ptr);
+	bool limit_rates(cxxKinetics* kinetics_ptr);
 	int rk_kinetics(int i, LDBLE kin_time, int use_mix, int nsaver,
 		LDBLE step_fraction);
 	int set_reaction(int i, int use_mix, int use_kinetics);
@@ -435,15 +416,14 @@ public:
 	int store_get_equi_reactants(int k, int kin_end);
 
 	// mainsubs.cpp  -------------------------------
-	std::ifstream * open_input_stream(char *query, char *default_name, std::ios_base::openmode mode, bool batch);
-	std::ofstream * open_output_stream(char *query, char *default_name, std::ios_base::openmode mode, bool batch);
+	std::ifstream* open_input_stream(std::string query, std::string& default_name, std::ios_base::openmode mode, bool batch);
+	std::ofstream* open_output_stream(std::string query, std::string& default_name, std::ios_base::openmode mode, bool batch);
 	int copy_entities(void);
 	void do_mixes(void);
 	void initialize(void);
 	int initial_exchangers(int print);
 	int initial_gas_phases(int print);
 	int initial_solutions(int print);
-	int solution_mix(void);
 	int step_save_exch(int n_user);
 	int step_save_surf(int n_user);
 	int initial_surfaces(int print);
@@ -486,56 +466,55 @@ public:
 	void set_inert_moles(void);
 	void unset_inert_moles(void);
 #ifdef SLNQ
-	int add_trivial_eqns(int rows, int cols, LDBLE * matrix);
+	int add_trivial_eqns(int rows, int cols, LDBLE* matrix);
 	//int slnq(int n, LDBLE * a, LDBLE * delta, int ncols, int print);
 #endif
 	int calc_gas_pressures(void);
 	int calc_fixed_volume_gas_pressures(void);
 	int calc_ss_fractions(void);
 	int gammas(LDBLE mu);
+	int gammas_a_f(int i);
 	int initial_guesses(void);
 	int revise_guesses(void);
-	int ss_binary(cxxSS *ss_ptr);
-	int ss_ideal(cxxSS *ss_ptr);
-	void ineq_init(int max_row_count, int max_column_count);
+	int ss_binary(cxxSS* ss_ptr);
+	int ss_ideal(cxxSS* ss_ptr);
 
 	// parse.cpp -------------------------------
 	int check_eqn(int association);
-	int get_charge(char *charge, LDBLE * z);
-	int get_elt(char **t_ptr, char *element, int *i);
-	int get_elts_in_species(char **t_ptr, LDBLE coef);
-	int get_num(char **t_ptr, LDBLE * num);
-	int get_secondary_in_species(char **t_ptr, LDBLE coef);
-	int parse_eq(char *eqn, struct elt_list **elt_ptr, int association);
-	int get_coef(LDBLE * coef, char **eqnaddr);
-	int get_secondary(char **t_ptr, char *element, int *i);
-	int get_species(char **ptr);
+	int get_charge(char* charge, LDBLE* z);
+	int get_elt(const char** t_ptr, std::string& element, int* i);
+	int get_elts_in_species(const char** t_ptr, LDBLE coef);
+	int get_num(const char** t_ptr, LDBLE* num);
+	int get_secondary_in_species(const char** t_ptr, LDBLE coef);
+	int parse_eq(char* eqn, std::vector<class elt_list>& new_elt_list, int association);
+	int get_coef(LDBLE* coef, const char** eqnaddr);
+	int get_secondary(const char** t_ptr, char* element, int* i);
+	int get_species(const char** ptr);
 
 	// phqalloc.cpp -------------------------------
 public:
 #if !defined(NDEBUG)
-	void *PHRQ_malloc(size_t, const char *, int);
-	void *PHRQ_calloc(size_t, size_t, const char *, int);
-	void *PHRQ_realloc(void *, size_t, const char *, int);
+	void* PHRQ_malloc(size_t, const char*, int);
+	void* PHRQ_calloc(size_t, size_t, const char*, int);
+	void* PHRQ_realloc(void*, size_t, const char*, int);
 #else
-	void *PHRQ_malloc(size_t);
-	void *PHRQ_calloc(size_t, size_t);
-	void *PHRQ_realloc(void *, size_t);
+	void* PHRQ_malloc(size_t);
+	void* PHRQ_calloc(size_t, size_t);
+	void* PHRQ_realloc(void*, size_t);
 #endif
-	void PHRQ_free(void *ptr);
+	void PHRQ_free(void* ptr);
 	void PHRQ_free_all(void);
 
 public:
 
 	// pitzer.cpp -------------------------------
-	struct pitz_param *pitz_param_read(char *string, int n);
-	void pitz_param_store(struct pitz_param *pzp_ptr, bool force_copy);
-	void sit_param_store(struct pitz_param *pzp_ptr, bool force_copy);
-	struct theta_param *theta_param_search(LDBLE zj, LDBLE zk);
-	struct theta_param *theta_param_alloc(void);
-	int theta_param_init(struct theta_param *theta_param_ptr);
+	class pitz_param* pitz_param_read(char* string, int n);
+	void pitz_param_store(class pitz_param* pzp_ptr);
+	void sit_param_store(class pitz_param* pzp_ptr);
+	class pitz_param* pitz_param_copy(const class pitz_param* src);
+	class theta_param* theta_param_search(LDBLE zj, LDBLE zk);
 	void pitzer_make_lists(void);
-	int gammas_pz(void);
+	int gammas_pz(bool exch_a_f);
 	int model_pz(void);
 	int pitzer(void);
 	int pitzer_clean_up(void);
@@ -543,33 +522,19 @@ public:
 	int pitzer_tidy(void);
 	int read_pitzer(void);
 	int set_pz(int initial);
-	int calc_pitz_param(struct pitz_param *pz_ptr, LDBLE TK, LDBLE TR);
-	int check_gammas_pz(void);	
-#ifdef SKIP
-	LDBLE DC(LDBLE T);
-	int DW(LDBLE T);
-#endif
-	int ISPEC(const char *name);
+	int calc_pitz_param(class pitz_param* pz_ptr, LDBLE TK, LDBLE TR);
+	int check_gammas_pz(void);
+	int ISPEC(const char* name);
 	LDBLE G(LDBLE Y);
 	LDBLE GP(LDBLE Y);
-	int ETHETAS(LDBLE ZJ, LDBLE ZK, LDBLE I, LDBLE * etheta,
-		LDBLE * ethetap);
-	void ETHETA_PARAMS(LDBLE X, LDBLE& JAY, LDBLE& JPRIME );
-	//int BDK(LDBLE X);
+	int ETHETAS(LDBLE ZJ, LDBLE ZK, LDBLE I, LDBLE* etheta,
+		LDBLE* ethetap);
+	void ETHETA_PARAMS(LDBLE X, LDBLE& JAY, LDBLE& JPRIME);
 	int pitzer_initial_guesses(void);
 	int pitzer_revise_guesses(void);
 	int PTEMP(LDBLE TK);
-	//LDBLE JAY(LDBLE X);
-	//LDBLE JPRIME(LDBLE Y);
 	int jacobian_pz(void);
 
-	// pitzer_structures.cpp -------------------------------
-	struct pitz_param *pitz_param_alloc(void);
-	int pitz_param_init(struct pitz_param *pitz_param_ptr);
-	struct pitz_param *pitz_param_duplicate(struct pitz_param *old_ptr);
-	int pitz_param_copy(struct pitz_param *old_ptr,
-	struct pitz_param *new_ptr);
-
 	// prep.cpp -------------------------------
 	int add_potential_factor(void);
 	int add_cd_music_factors(int n);
@@ -586,21 +551,16 @@ public:
 	int build_solution_phase_boundaries(void);
 	int build_species_list(int n);
 	int build_min_surface(void);
-	LDBLE calc_lk_phase(phase * p_ptr, LDBLE TK, LDBLE pa);
-	LDBLE calc_delta_v(reaction * r_ptr, bool phase);
-	LDBLE calc_PR(std::vector<struct phase *> phase_ptrs, LDBLE P, LDBLE TK, LDBLE V_m);
+	LDBLE calc_lk_phase(phase* p_ptr, LDBLE TK, LDBLE pa);
+	LDBLE calc_PR(std::vector<class phase*> phase_ptrs, LDBLE P, LDBLE TK, LDBLE V_m);
 	LDBLE calc_PR();
 	int calc_vm(LDBLE tc, LDBLE pa);
-	int change_hydrogen_in_elt_list(LDBLE charge);
 	int clear(void);
-	//int convert_units(struct solution *solution_ptr);
-	int convert_units(cxxSolution *solution_ptr);
-	LDBLE f_Vm(LDBLE v1);
-	struct unknown *find_surface_charge_unknown(std::string &str_ptr, int plane);
-	struct master **get_list_master_ptrs(char *ptr,
-	struct master *master_ptr);
+	int convert_units(cxxSolution* solution_ptr);
+	class unknown* find_surface_charge_unknown(std::string& str_ptr, int plane);
+	std::vector<class master*> get_list_master_ptrs(const char* cptr, class master* master_ptr);
 	int inout(void);
-	int is_special(struct species *spec);
+	int is_special(class species* spec);
 	int mb_for_species_aq(int n);
 	int mb_for_species_ex(int n);
 	int mb_for_species_surf(int n);
@@ -610,8 +570,8 @@ public:
 	int setup_exchange(void);
 	int setup_gas_phase(void);
 	int setup_fixed_volume_gas(void);
-	int setup_master_rxn(struct master **master_ptr_list,
-		const std::string &pe_rxn);
+	int setup_master_rxn(const std::vector<class master*>& master_ptr_list,
+		const std::string& pe_rxn);
 	int setup_pure_phases(void);
 	int adjust_setup_pure_phases(void);
 	int setup_related_surface(void);
@@ -620,46 +580,44 @@ public:
 	int adjust_setup_solution(void);
 	int setup_surface(void);
 	int setup_unknowns(void);
-	int store_dn(int k, LDBLE * source, int row, LDBLE coef_in,
-		LDBLE * gamma_source);
-	int store_jacob(LDBLE * source, LDBLE * target, LDBLE coef);
+	int store_dn(int k, LDBLE* source, int row, LDBLE coef_in,
+		LDBLE* gamma_source);
+	int store_jacob(LDBLE* source, LDBLE* target, LDBLE coef);
 	int store_jacob0(int row, int column, LDBLE coef);
-	int store_mb(LDBLE * source, LDBLE * target, LDBLE coef);
-	int store_mb_unknowns(struct unknown *unknown_ptr, LDBLE * LDBLE_ptr,
-		LDBLE coef, LDBLE * gamma_ptr);
-	int store_sum_deltas(LDBLE * source, LDBLE * target, LDBLE coef);
+	int store_mb(LDBLE* source, LDBLE* target, LDBLE coef);
+	int store_mb_unknowns(class unknown* unknown_ptr, LDBLE* LDBLE_ptr,
+		LDBLE coef, LDBLE* gamma_ptr);
+	int store_sum_deltas(LDBLE* source, LDBLE* target, LDBLE coef);
 	int tidy_redox(void);
-	struct master **unknown_alloc_master(void);
 	int write_mb_eqn_x(void);
 	int write_mb_for_species_list(int n);
 	int write_mass_action_eqn_x(int stop);
 
 	int check_same_model(void);
 	int k_temp(LDBLE tc, LDBLE pa);
-	LDBLE k_calc(LDBLE * logk, LDBLE tempk, LDBLE presPa);
+	LDBLE k_calc(LDBLE* logk, LDBLE tempk, LDBLE presPa);
 	int prep(void);
 	int reprep(void);
-	int rewrite_master_to_secondary(struct master *master_ptr1,
-	struct master *master_ptr2);
+	int rewrite_master_to_secondary(class master* master_ptr1,
+		class master* master_ptr2);
 	int switch_bases(void);
 	int write_phase_sys_total(int n);
 
 	// print.cpp -------------------------------
-	char *sformatf(const char *format, ...);
-	int array_print(LDBLE * array_l, int row_count, int column_count,
+	char* sformatf(const char* format, ...);
+	int array_print(LDBLE* array_l, int row_count, int column_count,
 		int max_column_count);
 	int set_pr_in_false(void);
 	int print_all(void);
 	int print_exchange(void);
 	int print_gas_phase(void);
 	int print_master_reactions(void);
-	int print_reaction(struct reaction *rxn_ptr);
 	int print_species(void);
 	int print_surface(void);
 	int print_user_print(void);
 	int punch_all(void);
 	int print_alkalinity(void);
-	int print_diffuse_layer(cxxSurfaceCharge *surface_charge_ptr);
+	int print_diffuse_layer(cxxSurfaceCharge* surface_charge_ptr);
 	int print_eh(void);
 	int print_reaction(void);
 	int print_kinetics(void);
@@ -670,7 +628,6 @@ public:
 	int print_surface_cd_music(void);
 	int print_totals(void);
 	int print_using(void);
-	/*int print_user_print(void);*/
 	int punch_gas_phase(void);
 	int punch_identifiers(void);
 	int punch_kinetics(void);
@@ -687,39 +644,38 @@ public:
 
 	// read.cpp -------------------------------
 	int read_input(void);
-	int read_conc(cxxSolution *solution_ptr, int count_mass_balance, char *str);
-	int *read_list_ints_range(char **ptr, int *count_ints, int positive,
-		int *int_list);
-	int read_log_k_only(char *ptr, LDBLE * log_k);
-	int read_t_c_only(char *ptr, LDBLE *t_c);
-	int read_p_c_only(char *ptr, LDBLE * p_c);
-	int read_omega_only(char *ptr, LDBLE *omega);
-	int read_number_description(char *ptr, int *n_user, int *n_user_end,
-		char **description, int allow_negative=FALSE);
-	int check_key(const char *str);
-	int check_units(std::string &tot_units, bool alkalinity, bool check_compatibility,
-			const char *default_units, bool print);
-	int find_option(const char *item, int *n, const char **list, int count_list,
+	int* read_list_ints_range(const char** ptr, int* count_ints, int positive,
+		int* int_list);
+	int read_log_k_only(const char* cptr, LDBLE* log_k);
+	int read_t_c_only(const char* cptr, LDBLE* t_c);
+	int read_p_c_only(const char* cptr, LDBLE* p_c);
+	int read_omega_only(const char* cptr, LDBLE* omega);
+	int read_number_description(const char* cptr, int* n_user, int* n_user_end,
+		char** description, int allow_negative = FALSE);
+	int check_key(const char* str);
+	int check_units(std::string& tot_units, bool alkalinity, bool check_compatibility,
+		const char* default_units, bool print);
+	int find_option(const char* item, int* n, const char** list, int count_list,
 		int exact);
-	int get_option(const char **opt_list, int count_opt_list, char **next_char);
-	int get_true_false(char *string, int default_value);
+	int get_option(const char** opt_list, int count_opt_list, const char** next_char);
+	int get_true_false(const char* string, int default_value);
 
-	int add_psi_master_species(char *token);
+	int add_psi_master_species(char* token);
 	int read_advection(void);
-	int read_analytical_expression_only(char *ptr, LDBLE * log_k);
+	int read_analytical_expression_only(const char* cptr, LDBLE* log_k);
 	/* VP: Density Start */
-	int read_millero_abcdef (char *ptr, LDBLE * abcdef);
+	int read_millero_abcdef(const char* cptr, LDBLE* abcdef);
 	/* VP: Density End */
-	int read_viscosity_parms(char *ptr, LDBLE * Jones_Dole);
+	int read_viscosity_parms(const char* cptr, LDBLE* Jones_Dole);
 	int read_copy(void);
 	int read_debug(void);
-	int read_delta_h_only(char *ptr, LDBLE * delta_h,
-		DELTA_H_UNIT * units);
-	int read_aq_species_vm_parms(char *ptr, LDBLE * delta_v);
-	int read_vm_only(char *ptr, LDBLE * delta_v,
-		DELTA_V_UNIT * units);
-	int read_phase_vm(char *ptr, LDBLE * delta_v,
-		DELTA_V_UNIT * units);
+	int read_delta_h_only(const char* cptr, LDBLE* delta_h,
+		DELTA_H_UNIT* units);
+	int read_aq_species_vm_parms(const char* cptr, LDBLE* delta_v);
+	int read_vm_only(const char* cptr, LDBLE* delta_v,
+		DELTA_V_UNIT* units);
+	int read_phase_vm(const char* cptr, LDBLE* delta_v,
+		DELTA_V_UNIT* units);
 	int read_llnl_aqueous_model_parameters(void);
 	int read_exchange(void);
 	int read_exchange_master_species(void);
@@ -727,21 +683,16 @@ public:
 	int read_gas_phase(void);
 	int read_incremental_reactions(void);
 	int read_inverse(void);
-	int read_inv_balances(struct inverse *inverse_ptr, char *next_char);
-	int read_inv_isotopes(struct inverse *inverse_ptr, char *ptr);
-	int read_inv_phases(struct inverse *inverse_ptr, char *next_char);
+	int read_inv_balances(class inverse* inverse_ptr, const char* next_char);
+	int read_inv_isotopes(class inverse* inverse_ptr, const char* cptr);
+	int read_inv_phases(class inverse* inverse_ptr, const char* next_char);
 	int read_kinetics(void);
-	int read_line_doubles(char *next_char, LDBLE ** d, int *count_d,
-		int *count_alloc);
-	int read_lines_doubles(char *next_char, LDBLE ** d, int *count_d,
-		int *count_alloc, const char **opt_list,
-		int count_opt_list, int *opt);
-	LDBLE *read_list_doubles(char **ptr, int *count_doubles);
-	int *read_list_ints(char **ptr, int *count_ints, int positive);
-	int *read_list_t_f(char **ptr, int *count_ints);
+	bool read_vector_doubles(const char** ptr, std::vector<double>& v);
+	bool read_vector_ints(const char** cptr, std::vector<int>& v, int positive);
+	bool read_vector_t_f(const char** ptr, std::vector<bool>& v);
 	int read_master_species(void);
 	int read_mix(void);
-	int read_entity_mix(std::map<int, cxxMix> &mix_map);
+	int read_entity_mix(std::map<int, cxxMix>& mix_map);
 	//int read_solution_mix(void);
 	int read_named_logk(void);
 	int read_phases(void);
@@ -749,11 +700,11 @@ public:
 	int read_pp_assemblage(void);
 	int read_rates(void);
 	int read_reaction(void);
-	int read_reaction_reactants(cxxReaction *reaction_ptr);
-	int read_reaction_steps(cxxReaction *reaction_ptr);
+	int read_reaction_reactants(cxxReaction* reaction_ptr);
+	int read_reaction_steps(cxxReaction* reaction_ptr);
 	int read_solid_solutions(void);
 	int read_temperature(void);
-	int read_reaction_temps(struct temperature *temperature_ptr);
+	//int read_reaction_temps(struct temperature* temperature_ptr);
 	int read_reaction_pressure(void);
 	int read_reaction_pressure_raw(void);
 	int read_save(void);
@@ -767,20 +718,17 @@ public:
 	int read_title(void);
 	int read_user_print(void);
 	int read_user_punch(void);
-#if defined PHREEQ98 
-	int read_user_graph(void);
-#endif
 #if defined MULTICHART
 	int read_user_graph_handler();
 #endif
-	int next_keyword_or_option(const char **opt_list, int count_opt_list);
-	int cleanup_after_parser(CParser &parser);
+	int next_keyword_or_option(const char** opt_list, int count_opt_list);
+	int cleanup_after_parser(CParser& parser);
 
 	// ReadClass.cxx
 	int read_dump(void);
 	int read_delete(void);
 	int read_run_cells(void);
-	int streamify_to_next_keyword(std::istringstream & lines);
+	int streamify_to_next_keyword(std::istringstream& lines);
 	int dump_entities(void);
 	int delete_entities(void);
 	int run_as_cells(void);
@@ -789,18 +737,18 @@ public:
 	// readtr.cpp -------------------------------
 	int read_transport(void);
 	int dump(void);
-	int dump_exchange(int k);
-	int dump_gas_phase(int k);
-	int dump_kinetics(int k);
-	int dump_mix(int k);
-	int dump_pp_assemblage(int k);
-	int dump_reaction(int k);
-	int dump_ss_assemblage(int k);
-	int dump_solution(int k);
-	int dump_surface(int k);
+	//int dump_exchange(int k);
+	//int dump_gas_phase(int k);
+	//int dump_kinetics(int k);
+	//int dump_mix(int k);
+	//int dump_pp_assemblage(int k);
+	//int dump_reaction(int k);
+	//int dump_ss_assemblage(int k);
+	//int dump_solution(int k);
+	//int dump_surface(int k);
 	int dump_cpp(void);
-	int read_line_LDBLEs(char *next_char, LDBLE ** d, int *count_d,
-		int *count_alloc);
+	int read_line_LDBLEs(const char* next_char, LDBLE** d, int* count_d,
+		int* count_alloc);
 
 	// sit.cpp -------------------------------
 	int gammas_sit(void);
@@ -811,9 +759,9 @@ public:
 	int sit_tidy(void);
 	int read_sit(void);
 	int set_sit(int initial);
-	int calc_sit_param(struct pitz_param *pz_ptr, LDBLE TK, LDBLE TR);
+	int calc_sit_param(class pitz_param* pz_ptr, LDBLE TK, LDBLE TR);
 	int check_gammas_sit(void);
-	int sit_ISPEC(const char *name);
+	int sit_ISPEC(const char* name);
 	/*int DH_AB (LDBLE TK, LDBLE *A, LDBLE *B);*/
 	int sit_initial_guesses(void);
 	int sit_revise_guesses(void);
@@ -823,184 +771,167 @@ public:
 
 	// spread.cpp -------------------------------
 	int read_solution_spread(void);
-	int copy_token_tab(char *token_ptr, char **ptr, int *length);
-	int get_option_string(const char **opt_list, int count_opt_list,
-		char **next_char);
-	int spread_row_free(struct spread_row *spread_row_ptr);
-	int spread_row_to_solution(struct spread_row *heading,
-		struct spread_row *units,
-		struct spread_row *data,
-		struct defaults defaults);
-	struct spread_row *string_to_spread_row(char *string);
+	int copy_token_tab(std::string& token, const char** cptr);
+	int get_option_string(const char** opt_list, int count_opt_list,
+		const char** next_char);
+	int spread_row_free(class spread_row* spread_row_ptr);
+	int spread_row_to_solution(class spread_row* heading,
+		class spread_row* units,
+		class spread_row* data,
+		class defaults defaults);
+	class spread_row* string_to_spread_row(char* string);
 #ifdef PHREEQCI_GUI
-	void add_row(struct spread_row *spread_row_ptr);
-	void copy_defaults(struct defaults *dest_ptr,
-	struct defaults *src_ptr);
+	void add_row(class spread_row* spread_row_ptr);
 	void free_spread(void);
-	struct spread_row *copy_row(struct spread_row *spread_row_ptr);
+	class spread_row* copy_row(class spread_row* spread_row_ptr);
 #endif
 
 	// step.cpp -------------------------------
 	int step(LDBLE step_fraction);
 	int xsolution_zero(void);
-	int add_exchange(cxxExchange *exchange_ptr);
-	int add_gas_phase(cxxGasPhase *gas_phase_ptr);
-	int add_kinetics(cxxKinetics *kinetics_ptr);
-	int add_mix(cxxMix * mix_ptr);
-	int add_pp_assemblage(cxxPPassemblage *pp_assemblage_ptr);
-	int add_reaction(cxxReaction *reaction_ptr, int step_number, LDBLE step_fraction);
-	int add_ss_assemblage(cxxSSassemblage *ss_assemblage_ptr);
-	int add_solution(cxxSolution *solution_ptr, LDBLE extensive,
+	int add_exchange(cxxExchange* exchange_ptr);
+	int add_gas_phase(cxxGasPhase* gas_phase_ptr);
+	int add_kinetics(cxxKinetics* kinetics_ptr);
+	int add_mix(cxxMix* mix_ptr);
+	int add_pp_assemblage(cxxPPassemblage* pp_assemblage_ptr);
+	int add_reaction(cxxReaction* reaction_ptr, int step_number, LDBLE step_fraction);
+	int add_ss_assemblage(cxxSSassemblage* ss_assemblage_ptr);
+	int add_solution(cxxSolution* solution_ptr, LDBLE extensive,
 		LDBLE intensive);
-	int add_surface(cxxSurface *surface_ptr);
-	int check_pp_assemblage(cxxPPassemblage *pp_assemblage_ptr);
-	int gas_phase_check(cxxGasPhase *gas_phase_ptr);
-	int pp_assemblage_check(cxxPPassemblage *pp_assemblage_ptr);
-	int reaction_calc(cxxReaction *reaction_ptr);
+	int add_surface(cxxSurface* surface_ptr);
+	int check_pp_assemblage(cxxPPassemblage* pp_assemblage_ptr);
+	int gas_phase_check(cxxGasPhase* gas_phase_ptr);
+	int pp_assemblage_check(cxxPPassemblage* pp_assemblage_ptr);
+	int reaction_calc(cxxReaction* reaction_ptr);
 	int solution_check(void);
-	int ss_assemblage_check(cxxSSassemblage *ss_assemblage_ptr);
+	int ss_assemblage_check(cxxSSassemblage* ss_assemblage_ptr);
 
 	// structures.cpp -------------------------------
 	int clean_up(void);
 	int reinitialize(void);
-	int copier_add(struct copier *copier_ptr, int n_user, int start, int end);
-	int copier_free(struct copier *copier_ptr);
-	int copier_init(struct copier *copier_ptr);
-	static int element_compare(const void *ptr1, const void *ptr2);
-public:
-	struct element *element_store(const char *element);
+
+	int copier_add(class copier* copier_ptr, int n_user, int start, int end);
+	int copier_clear(class copier* copier_ptr);
+	//
+	CReaction CReaction_internal_copy(CReaction& rxn_ref);
+	double rxn_find_coef(CReaction& r_ptr, const char* str);
+	//
+	static int element_compare(const void* ptr1, const void* ptr2);
+	class element* element_store(const char* element);
+	//
+	int add_elt_list(const cxxNameDouble& nd, LDBLE coef);
+	int add_elt_list(const std::vector<class elt_list>& el, double coef);
+	int change_hydrogen_in_elt_list(LDBLE charge);
 	int elt_list_combine(void);
-	static int elt_list_compare(const void *ptr1, const void *ptr2);
-protected:
-	struct elt_list *elt_list_dup(struct elt_list *elt_list_ptr_old);
-	int elt_list_print(struct elt_list *elt_list_ptr);
-	struct elt_list *elt_list_save(void);
+	static int elt_list_compare(const void* ptr1, const void* ptr2);
+	std::vector<class elt_list> elt_list_internal_copy(const std::vector<class elt_list>& el);
+	std::vector<class elt_list> elt_list_vsave(void);
 	cxxNameDouble elt_list_NameDouble(void);
-	struct elt_list * NameDouble2elt_list(const cxxNameDouble &nd);
-public:
-	enum entity_type get_entity_enum(char *name);
-	struct inverse *inverse_alloc(void);
+	//
+	enum entity_type get_entity_enum(char* name);
+	//
+	class inverse* inverse_alloc(void);
 	int inverse_delete(int i);
-	static int inverse_isotope_compare(const void *ptr1, const void *ptr2);
-	struct inverse *inverse_search(int n_user, int *n);
+	static int inverse_isotope_compare(const void* ptr1, const void* ptr2);
+	class inverse* inverse_search(int n_user, int* n);
 	int inverse_sort(void);
-protected:
-	struct logk *logk_alloc(void);
-	int logk_copy2orig(struct logk *logk_ptr);
-	struct logk *logk_store(char *name, int replace_if_found);
-	struct logk *logk_search(const char *name);
-	struct master *master_alloc(void);
-	static int master_compare(const void *ptr1, const void *ptr2);
-	int master_delete(char *ptr);
-public:
-	struct master *master_bsearch(const char *ptr);
-	struct master *master_bsearch_primary(const char *ptr);
-	struct master *master_bsearch_secondary(char *ptr);
-	struct master *master_search(char *ptr, int *n);
-	struct pe_data *pe_data_alloc(void);
-public:
-	struct pe_data *pe_data_dup(struct pe_data *pe_ptr_old);
-	struct pe_data *pe_data_free(struct pe_data *pe_data_ptr);
-protected:
-	int pe_data_store(struct pe_data **pe, const char *token);
-public:
-	struct phase *phase_bsearch(const char *ptr, int *j, int print);
-protected:
-	static int phase_compare(const void *ptr1, const void *ptr2);
+	//
+	class logk* logk_alloc(void);
+	int logk_copy2orig(class logk* logk_ptr);
+	class logk* logk_store(const char* name, int replace_if_found);
+	class logk* logk_search(const char* name);
+	//
+	class master* master_alloc(void);
+	static int master_compare(const void* ptr1, const void* ptr2);
+	int master_delete(const char* cptr);
+	class master* master_bsearch(const char* cptr);
+	class master* master_bsearch_primary(const char* cptr);
+	class master* master_bsearch_secondary(const char* cptr);
+	class master* master_search(const char* cptr, int* n);
+	class master* surface_get_psi_master(const char* name, int plane);
+	//
+	class phase* phase_bsearch(const char* cptr, int* j, int print);
+	static int phase_compare(const void* ptr1, const void* ptr2);
 	int phase_delete(int i);
-	struct phase *phase_store(const char *name);
-public:
-	struct rate *rate_bsearch(char *ptr, int *j);
-	int rate_free(struct rate *rate_ptr);
-	struct rate *rate_search(const char *name, int *n);
+	class phase* phase_store(const char* name);
+	//
+	class rate* rate_bsearch(const char* cptr, int* j);
+	int rate_free(class rate* rate_ptr);
+	class rate* rate_copy(const class rate* rate_ptr);
+	class rate* rate_search(const char* name, int* n);
 	int rate_sort(void);
-	struct reaction *rxn_alloc(int ntokens);
-	struct reaction *rxn_dup(struct reaction *rxn_ptr_old);
-	struct reaction * cxxChemRxn2rxn(cxxChemRxn &cr);
-	LDBLE rxn_find_coef(struct reaction *r_ptr, const char *str);
-	int rxn_free(struct reaction *rxn_ptr);
-	int rxn_print(struct reaction *rxn_ptr);
-	static int s_compare(const void *ptr1, const void *ptr2);
+	//
+	static int s_compare(const void* ptr1, const void* ptr2);
 	int s_delete(int i);
-	struct species *s_search(const char *name);
-	struct species *s_store(const char *name, LDBLE z, int replace_if_found);
-protected:
-	struct save_values *save_values_bsearch(struct save_values *k, int *n);
-	static int save_values_compare(const void *ptr1, const void *ptr2);
-	int save_values_sort(void);
-	int save_values_store(struct save_values *s_v);
-	static int isotope_compare(const void *ptr1, const void *ptr2);
-	static int species_list_compare_alk(const void *ptr1, const void *ptr2);
-	static int species_list_compare_master(const void *ptr1, const void *ptr2);
+	class species* s_search(const char* name);
+	class species* s_store(const char* name, LDBLE z, int replace_if_found);
+	//
+	static int isotope_compare(const void* ptr1, const void* ptr2);
+	//
+	static int species_list_compare_alk(const void* ptr1, const void* ptr2);
+	static int species_list_compare_master(const void* ptr1, const void* ptr2);
 	int species_list_sort(void);
-	struct Change_Surf *change_surf_alloc(int count);
-public:
-	struct master *surface_get_psi_master(const char *name, int plane);
+	//
+	struct Change_Surf* change_surf_alloc(int count);
+	//
 	int system_duplicate(int i, int save_old);
-	int trxn_add(struct reaction *r_ptr, LDBLE coef, int combine);
-	int trxn_add(cxxChemRxn &r_ptr, LDBLE coef, int combine);
-	int trxn_add_phase(struct reaction *r_ptr, LDBLE coef, int combine);
+	//
+	//
+	bool phase_rxn_to_trxn(class phase* phase_ptr, CReaction& rxn_ptr);
+	bool trxn_add(CReaction& r_ptr, double coef, bool combine);
+	bool trxn_add_phase(CReaction& r_ref, double coef, bool combine);
 	int trxn_combine(void);
-	int trxn_copy(struct reaction *rxn_ptr);
-	LDBLE trxn_find_coef(const char *str, int start);
+	static int trxn_compare(const void* ptr1, const void* ptr2);
+	bool trxn_copy(CReaction& rxn_ref);
+	LDBLE trxn_find_coef(const char* str, int start);
+	int trxn_multiply(LDBLE coef);
 	int trxn_print(void);
 	int trxn_reverse_k(void);
 	int trxn_sort(void);
-	int trxn_swap(const char *token);
-	struct unknown *unknown_alloc(void);
+	int trxn_swap(const char* token);
+
+	class unknown* unknown_alloc(void);
 	int unknown_delete(int i);
-	int unknown_free(struct unknown *unknown_ptr);
-	int entity_exists(const char *name, int n_user);
-	static int inverse_compare(const void *ptr1, const void *ptr2);
-	int inverse_free(struct inverse *inverse_ptr);
-	static int kinetics_compare_int(const void *ptr1, const void *ptr2);
-	int logk_init(struct logk *logk_ptr);
-	static int master_compare_string(const void *ptr1, const void *ptr2);
-	int master_free(struct master *master_ptr);
-	struct phase *phase_alloc(void);
-	static int phase_compare_string(const void *ptr1, const void *ptr2);
-	int phase_free(struct phase *phase_ptr);
-	int phase_init(struct phase *phase_ptr);
-	static int rate_compare(const void *ptr1, const void *ptr2);
-	static int rate_compare_string(const void *ptr1, const void *ptr2);
-	struct species *s_alloc(void);
-	int s_free(struct species *s_ptr);
-	int s_init(struct species *s_ptr);
-	static int ss_assemblage_compare_int(const void *ptr1, const void *ptr2);
-	static int solution_compare(const void *ptr1, const void *ptr2);
-	static int solution_compare_int(const void *ptr1, const void *ptr2);
-	static int species_list_compare(const void *ptr1, const void *ptr2);
-	static int surface_compare_int(const void *ptr1, const void *ptr2);
-	static int rxn_token_temp_compare(const void *ptr1, const void *ptr2);
-	int trxn_multiply(LDBLE coef);
+	int unknown_free(class unknown* unknown_ptr);
+	int entity_exists(const char* name, int n_user);
+	static int inverse_compare(const void* ptr1, const void* ptr2);
+	int inverse_free(class inverse* inverse_ptr);
+	int logk_init(class logk* logk_ptr);
+	static int master_compare_string(const void* ptr1, const void* ptr2);
+	int master_free(class master* master_ptr);
+	class phase* phase_alloc(void);
+	static int phase_compare_string(const void* ptr1, const void* ptr2);
+	int phase_free(class phase* phase_ptr);
+	int phase_init(class phase* phase_ptr);
+	static int rate_compare(const void* ptr1, const void* ptr2);
+	static int rate_compare_string(const void* ptr1, const void* ptr2);
+	class species* s_alloc(void);
+	int s_free(class species* s_ptr);
+	int s_init(class species* s_ptr);
+	static int species_list_compare(const void* ptr1, const void* ptr2);
 
-	struct elt_list * cxxNameDouble2elt_list(const cxxNameDouble * nd);
-	struct name_coef * cxxNameDouble2name_coef(const cxxNameDouble * nd);
-	struct master_activity * cxxNameDouble2master_activity(const cxxNameDouble * nd);
-	struct master * cxxNameDouble2surface_master(const cxxNameDouble * totals);
-
-	void Use2cxxStorageBin(cxxStorageBin & sb);
-	void phreeqc2cxxStorageBin(cxxStorageBin & sb);
-	void phreeqc2cxxStorageBin(cxxStorageBin & sb, int n);
-	void cxxStorageBin2phreeqc(cxxStorageBin & sb, int n);
-	void cxxStorageBin2phreeqc(cxxStorageBin & sb);
+	void Use2cxxStorageBin(cxxStorageBin& sb);
+	void phreeqc2cxxStorageBin(cxxStorageBin& sb);
+	void phreeqc2cxxStorageBin(cxxStorageBin& sb, int n);
+	void cxxStorageBin2phreeqc(cxxStorageBin& sb, int n);
+	void cxxStorageBin2phreeqc(cxxStorageBin& sb);
 
 	/* tally.cpp */
 	void add_all_components_tally(void);
 	int build_tally_table(void);
-	int calc_dummy_kinetic_reaction_tally(cxxKinetics *kinetics_ptr);
+	int calc_dummy_kinetic_reaction_tally(cxxKinetics* kinetics_ptr);
 	int diff_tally_table(void);
 	int extend_tally_table(void);
 	int free_tally_table(void);
-	int fill_tally_table(int *n_user, int index_conservative, int n_buffer);
-	int get_tally_table_rows_columns(int *rows, int *columns);
-	int get_tally_table_column_heading(int column, int *type, char *string);
-	int get_tally_table_row_heading(int column, char *string);
-	int store_tally_table(LDBLE * array, int row_dim, int col_dim,
+	int fill_tally_table(int* n_user, int index_conservative, int n_buffer);
+	int get_tally_table_rows_columns(int* rows, int* columns);
+	int get_tally_table_column_heading(int column, int* type, char* string);
+	int get_tally_table_row_heading(int column, char* string);
+	int store_tally_table(LDBLE* array, int row_dim, int col_dim,
 		LDBLE fill_factor);
 	int zero_tally_table(void);
-	int elt_list_to_tally_table(struct tally_buffer *buffer_ptr);
-	int master_to_tally_table(struct tally_buffer *buffer_ptr);
+	int elt_list_to_tally_table(class tally_buffer* buffer_ptr);
+	int master_to_tally_table(class tally_buffer* buffer_ptr);
 	int get_all_components(void);
 	int print_tally_table(void);
 	int set_reaction_moles(int n_user, LDBLE moles);
@@ -1008,69 +939,74 @@ public:
 	int set_kinetics_time(int n_user, LDBLE step);
 
 	// tidy.cpp -------------------------------
-	int add_other_logk(LDBLE * source_k, int count_add_logk,
-	struct name_coef *add_logk);
-	int add_logks(struct logk *logk_ptr, int repeats);
-	LDBLE halve(LDBLE f(LDBLE x, void *), LDBLE x0, LDBLE x1, LDBLE tol);
+	int add_other_logk(LDBLE* source_k, std::vector<class name_coef>& add_logk);
+	int add_logks(class logk* logk_ptr, int repeats);
+	LDBLE halve(LDBLE f(LDBLE x, void*), LDBLE x0, LDBLE x1, LDBLE tol);
 	int replace_solids_gases(void);
-	int ss_prep(LDBLE t, cxxSS *ss_ptr, int print);
-	int select_log_k_expression(LDBLE * source_k, LDBLE * target_k);
-	int slnq(int n, LDBLE * a, LDBLE * delta, int ncols, int print);
+	int ss_prep(LDBLE t, cxxSS* ss_ptr, int print);
+	int select_log_k_expression(LDBLE* source_k, LDBLE* target_k);
+	int slnq(int n, LDBLE* a, LDBLE* delta, int ncols, int print);
 public:
 	int tidy_punch(void);
 	int tidy_model(void);
 	int check_species_input(void);
-	LDBLE coef_in_master(struct master *master_ptr);
-	int phase_rxn_to_trxn(struct phase *phase_ptr,
-	struct reaction *rxn_ptr);
+	LDBLE coef_in_master(class master* master_ptr);
 	int reset_last_model(void);
 	int rewrite_eqn_to_primary(void);
 	int rewrite_eqn_to_secondary(void);
-	int species_rxn_to_trxn(struct species *s_ptr);
+	int species_rxn_to_trxn(class species* s_ptr);
 	int tidy_logk(void);
 	int tidy_exchange(void);
 	int tidy_min_exchange(void);
+	int update_min_exchange(void);
 	int tidy_kin_exchange(void);
+	int update_kin_exchange(void);
 	int tidy_gas_phase(void);
 	int tidy_inverse(void);
 	int tidy_isotopes(void);
 	int tidy_isotope_ratios(void);
 	int tidy_isotope_alphas(void);
 	int tidy_kin_surface(void);
+	int update_kin_surface(void);
 	int tidy_master_isotope(void);
 	int tidy_min_surface(void);
+	int update_min_surface(void);
 	int tidy_phases(void);
 	int tidy_pp_assemblage(void);
 	int tidy_solutions(void);
 	int tidy_ss_assemblage(void);
 	int tidy_species(void);
 	int tidy_surface(void);
-	int scan(LDBLE f(LDBLE x, void *), LDBLE * xx0, LDBLE * xx1);
-	static LDBLE f_spinodal(LDBLE x, void *);
-	int solve_misc(LDBLE * xxc1, LDBLE * xxc2, LDBLE tol);
-	int ss_calc_a0_a1(cxxSS *ss_ptr);
+	int scan(LDBLE f(LDBLE x, void*), LDBLE* xx0, LDBLE* xx1);
+	static LDBLE f_spinodal(LDBLE x, void*);
+	int solve_misc(LDBLE* xxc1, LDBLE* xxc2, LDBLE tol);
+	int ss_calc_a0_a1(cxxSS* ss_ptr);
 
 	// transport.cpp -------------------------------
 	int transport(void);
 	void print_punch(int i, boolean active);
 	int set_initial_moles(int i);
-	cxxSurface sum_surface_comp(cxxSurface *source1, LDBLE f1,
-		cxxSurface *source2, std::string charge_name, LDBLE f2,
+	cxxSurface sum_surface_comp(cxxSurface* source1, LDBLE f1,
+		cxxSurface* source2, std::string charge_name, LDBLE f2,
 		LDBLE new_Dw);
-	int reformat_surf(const char *comp_name, LDBLE fraction, const char *new_comp_name,
+	int reformat_surf(const char* comp_name, LDBLE fraction, const char* new_comp_name,
 		LDBLE new_Dw, int cell);
 	LDBLE viscosity(void);
 	LDBLE calc_vm_Cl(void);
 	int multi_D(LDBLE DDt, int mobile_cell, int stagnant);
-	int find_J(int icell, int jcell, LDBLE mixf, LDBLE DDt, int stagnant);
-	int fill_spec(int cell_no);
-	void define_ct_structures(void);
-	int fill_m_s(struct J_ij *J_ij, int J_ij_count_spec);
-	static int sort_species_name(const void *ptr1, const void *ptr2);
+	LDBLE find_J(int icell, int jcell, LDBLE mixf, LDBLE DDt, int stagnant);
+	void calc_b_ij(int icell, int jcell, int k, LDBLE b_i, LDBLE b_j, LDBLE g_i, LDBLE g_j, LDBLE free_i, LDBLE free_j, int stagnant);
+	void diffuse_implicit(LDBLE DDt, int stagnant);
+	int fill_spec(int cell_no, int ref_cell);
+	LDBLE moles_from_redox_states(cxxSolution* sptr, const char* name);
+	LDBLE moles_from_donnan_layer(cxxSurface* sptr, const char* name, LDBLE moles_needed);
+	LDBLE add_MCD_moles(LDBLE moles, LDBLE min_mol, int i, cxxSolution* sptr, const char* name);
+	int fill_m_s(class J_ij* J_ij, int J_ij_count_spec, int i, int stagnant);
+	static int sort_species_name(const void* ptr1, const void* ptr2);
 	int disp_surf(LDBLE stagkin_time);
 	int diff_stag_surf(int mobile_cell);
-	int check_surfaces(cxxSurface *surface_ptr1, cxxSurface *surface_ptr2);
-	cxxSurface mobile_surface_copy(cxxSurface *surface_old_ptr,
+	int check_surfaces(cxxSurface* surface_ptr1, cxxSurface* surface_ptr2);
+	cxxSurface mobile_surface_copy(cxxSurface* surface_old_ptr,
 		int n_user_new,
 		bool move_old);
 	void transport_cleanup(void);
@@ -1082,95 +1018,76 @@ public:
 
 	// utilities.cpp -------------------------------
 public:
-	int add_elt_list(struct elt_list *elt_list_ptr, LDBLE coef);
-	int add_elt_list_multi_surf(struct elt_list *elt_list_ptr, LDBLE coef, struct element *surf_elt_ptr);
-	int add_elt_list(const cxxNameDouble & nd, LDBLE coef);
-protected:
-	int backspace_screen(int spaces);
-	LDBLE calc_alk(struct reaction *rxn_ptr);
-public:
-	LDBLE calc_rho_0(LDBLE tc, LDBLE pa);
+	double calc_alk(CReaction& rxn_ptr);
+	double calc_delta_v(CReaction& r_ref, bool phase);
 	LDBLE calc_dielectrics(LDBLE tc, LDBLE pa);
-	int compute_gfw(const char *string, LDBLE * gfw);
-#if defined PHREEQ98 
-	int copy_title(char *token_ptr, char **ptr, int *length);
-#endif
-	int copy_token(char *token_ptr, char **ptr, int *length);
-	int copy_token(std::string &token, char **ptr);
-	int dup_print(const char *ptr, int emphasis);
+	LDBLE calc_rho_0(LDBLE tc, LDBLE pa);
+	int compute_gfw(const char* string, LDBLE* gfw);
+	static int copy_token(char* token_ptr, const char** ptr, int* length);
+	static int copy_token(std::string& token, const char** ptr);
+	int dup_print(const char* cptr, int emphasis);
 	int equal(LDBLE a, LDBLE b, LDBLE eps);
-public:
-	void *free_check_null(void *ptr);
-protected:
-	void free_hash_strings(HashTable * Table);
-	int get_token(char **eqnaddr, char *string, LDBLE * z, int *l);
-	int hcreate_multi(unsigned Count, HashTable ** HashTable_ptr);
-	void hdestroy_multi(HashTable * HashTable_ptr);
-	ENTRY *hsearch_multi(HashTable * Table, ENTRY item, ACTION action);
+	void* free_check_null(void* ptr);
+	int get_token(const char** eqnaddr, std::string& string, LDBLE* z, int* l);
 	int islegit(const char c);
-public:
 	void malloc_error(void);
-protected:
-	int parse_couple(char *token);
-	int print_centered(const char *string);
-public:
-	static int replace(const char *str1, const char *str2, char *str);
-	static bool replace(const char *str1, const char *str2, std::string & str);
-	static int strcmp_nocase(const char *str1, const char *str2);
-	static int strcmp_nocase_arg1(const char *str1, const char *str2);
-protected:
-	void space(void **ptr, int i, int *max, int struct_size);
-	void squeeze_white(char *s_l);
-	int status(int count, const char *str, bool kinetics = false);
-	void str_tolower(char *str);
-	void str_toupper(char *str);
-public:
+	int parse_couple(char* token);
+	int print_centered(const char* string);
+	static int replace(const char* str1, const char* str2, char* str);
+	static void replace(std::string &stds, const char* str1, const char* str2);
+	static bool replace(const char* str1, const char* str2, std::string& str);
+	static int strcmp_nocase(const char* str1, const char* str2);
+	static int strcmp_nocase_arg1(const char* str1, const char* str2);
+	static void str_tolower(std::string& name);
+	void space(void** ptr, int i, int* max, int struct_size);
+	void squeeze_white(char* s_l);
+	int status(int count, const char* str, bool kinetics = false);
+	void str_tolower(char* str);
+	void str_toupper(char* str);
 #if !defined(NDEBUG) && defined(WIN32_MEMORY_DEBUG)
-	char *_string_duplicate(const char *token, const char *szFileName, int nLine);
+	char* _string_duplicate(const char* token, const char* szFileName, int nLine);
 #else
-	char *string_duplicate(const char *token);
+	char* string_duplicate(const char* token);
 #endif
-	const char *string_hsave(const char *str);
+	const char* string_hsave(const char* str);
 	void strings_map_clear();
-#ifdef HASH
-	void strings_hash_clear();
-#endif
 protected:
-	char *string_pad(const char *str, int i);
-	int string_trim(char *str);
-	int string_trim_right(char *str);
-	int string_trim_left(char *str);
+	char* string_pad(const char* str, int i);
+	static int string_trim(char* str);
+	static int string_trim_right(char* str);
+	static int string_trim_left(char* str);
+	static void string_trim(std::string& str);
+	static void string_trim_left(std::string& str);
+	static void string_trim_right(std::string& str);
 	static LDBLE under(LDBLE xval);
-	void zero_double(LDBLE * target, int n);
 	int get_input_errors(void);
-#ifdef PHREEQ98
-	void AddToCEntry(char *a, int l, int i);
-	void ApplicationProcessMessages(void);
-	int copy_title(char *token_ptr, char **ptr, int *length);
-	extern int clean_up_null(void);
-#endif
-	int isamong(char c, const char *s_l);
-	Address Hash_multi(HashTable * Table, const char *Key);
-	void ExpandTable_multi(HashTable * Table);
+	int isamong(char c, const char* s_l);
 public:
-	int main_method(int argc, char *argv[]);
+	int main_method(int argc, char* argv[]);
 	void set_phast(int);
 	int next_user_number(Keywords::KEYWORDS key);
-	size_t list_components(std::list<std::string> &list_c);
-	PHRQ_io * Get_phrq_io(void) {return this->phrq_io;}
-	void Set_run_cells_one_step(const bool tf) {this->run_cells_one_step = tf;}
+	size_t list_components(std::list<std::string>& list_c);
+	size_t list_EquilibriumPhases(std::list<std::string>& list_pp);
+	size_t list_GasComponents(std::list<std::string>& list_gc);
+	size_t list_KineticReactions(std::list<std::string>& list_kr);
+	size_t list_SolidSolutions(std::list<std::string>& list_comps, std::list<std::string>& list_names);
+	size_t list_Surfaces(std::list<std::string>& surftype, std::list<std::string>& surf);
+	size_t list_Exchangers(std::list<std::string>& ex);
+	PHRQ_io* Get_phrq_io(void) { return this->phrq_io; }
+	void Set_run_cells_one_step(const bool tf) { this->run_cells_one_step = tf; }
 
 
-	std::map<int, cxxSolution> & Get_Rxn_solution_map() {return this->Rxn_solution_map;}
-	std::map<int, cxxExchange> & Get_Rxn_exchange_map() {return this->Rxn_exchange_map;}
-	std::map<int, cxxGasPhase> & Get_Rxn_gas_phase_map() {return this->Rxn_gas_phase_map;}
-	std::map<int, cxxKinetics> & Get_Rxn_kinetics_map() {return this->Rxn_kinetics_map;}
-	std::map<int, cxxPPassemblage> & Get_Rxn_pp_assemblage_map() {return this->Rxn_pp_assemblage_map;}
-	std::map<int, cxxSSassemblage> & Get_Rxn_ss_assemblage_map() {return this->Rxn_ss_assemblage_map;}
-	std::map<int, cxxSurface> & Get_Rxn_surface_map() {return this->Rxn_surface_map;}
-	std::map<int, cxxTemperature> & Get_Rxn_temperature_map() {return this->Rxn_temperature_map;}
-	std::map<int, cxxPressure> & Get_Rxn_pressure_map() {return this->Rxn_pressure_map;}
-
+	std::map<int, cxxSolution>& Get_Rxn_solution_map() { return this->Rxn_solution_map; }
+	std::map<int, cxxExchange>& Get_Rxn_exchange_map() { return this->Rxn_exchange_map; }
+	std::map<int, cxxGasPhase>& Get_Rxn_gas_phase_map() { return this->Rxn_gas_phase_map; }
+	std::map<int, cxxKinetics>& Get_Rxn_kinetics_map() { return this->Rxn_kinetics_map; }
+	std::map<int, cxxPPassemblage>& Get_Rxn_pp_assemblage_map() { return this->Rxn_pp_assemblage_map; }
+	std::map<int, cxxSSassemblage>& Get_Rxn_ss_assemblage_map() { return this->Rxn_ss_assemblage_map; }
+	std::map<int, cxxSurface>& Get_Rxn_surface_map() { return this->Rxn_surface_map; }
+	std::map<int, cxxMix>& Get_Rxn_mix_map() { return this->Rxn_mix_map; }
+	std::map<int, cxxReaction>& Get_Rxn_reaction_map() { return this->Rxn_reaction_map; }
+	std::map<int, cxxTemperature>& Get_Rxn_temperature_map() { return this->Rxn_temperature_map; }
+	std::map<int, cxxPressure>& Get_Rxn_pressure_map() { return this->Rxn_pressure_map; }
 
 protected:
 	void init(void);
@@ -1179,7 +1096,7 @@ protected:
 	//Data members
 	//
 protected:
-	PHRQ_io *phrq_io;
+	PHRQ_io* phrq_io;
 	PHRQ_io ioInstance;
 	int same_model;
 
@@ -1192,7 +1109,7 @@ protected:
 	*   STRUCTURES
 	* ---------------------------------------------------------------------- */
 
-	struct model last_model;
+	Model last_model;
 	//struct punch punch;
 	bool high_precision;
 
@@ -1216,7 +1133,7 @@ protected:
 	std::map <int, cxxSurface> Rxn_surface_map;
 	std::map <LDBLE, LDBLE> charge_group_map;
 	int change_surf_count;
-	struct Change_Surf *change_surf;
+	struct Change_Surf* change_surf;
 
 	/* ----------------------------------------------------------------------
 	*   Exchange
@@ -1232,9 +1149,8 @@ protected:
 	/*----------------------------------------------------------------------
 	*   Save
 	*---------------------------------------------------------------------- */
-	int count_save_values;
-	struct save_values *save_values;
-	struct save save;
+	std::map<std::string, double> save_values;
+	class save save;
 
 	/*----------------------------------------------------------------------
 	*   Use
@@ -1244,23 +1160,22 @@ protected:
 	/*----------------------------------------------------------------------
 	*   Copy
 	*---------------------------------------------------------------------- */
-	struct copier copy_solution;
-	struct copier copy_pp_assemblage;
-	struct copier copy_exchange;
-	struct copier copy_surface;
-	struct copier copy_ss_assemblage;
-	struct copier copy_gas_phase;
-	struct copier copy_kinetics;
-	struct copier copy_mix;
-	struct copier copy_reaction;
-	struct copier copy_temperature;
-	struct copier copy_pressure;
+	class copier copy_solution;
+	class copier copy_pp_assemblage;
+	class copier copy_exchange;
+	class copier copy_surface;
+	class copier copy_ss_assemblage;
+	class copier copy_gas_phase;
+	class copier copy_kinetics;
+	class copier copy_mix;
+	class copier copy_reaction;
+	class copier copy_temperature;
+	class copier copy_pressure;
 
 	/*----------------------------------------------------------------------
 	*   Inverse
 	*---------------------------------------------------------------------- */
-
-	struct inverse *inverse;
+	std::vector<class inverse> inverse;
 	int count_inverse;
 
 	/*----------------------------------------------------------------------
@@ -1312,41 +1227,26 @@ protected:
 	/*----------------------------------------------------------------------
 	*   Species_list
 	*---------------------------------------------------------------------- */
-	int count_species_list;
-	int max_species_list;
-	struct species_list *species_list;
+	std::vector<class species_list> species_list;
 
 	/*----------------------------------------------------------------------
 	*   Jacobian and Mass balance lists
 	*---------------------------------------------------------------------- */
+	std::vector<class list0> sum_jacob0;	/* array of pointers to targets and coefficients for array */
 
-	int count_sum_jacob0;	/* number of elements in sum_jacob0 */
-	int max_sum_jacob0;	/* calculated maximum number of elements in sum_jacob0 */
-	struct list0 *sum_jacob0;	/* array of pointers to targets and coefficients for array */
-
-	int count_sum_mb1;		/* number of elements in sum_mb1 */
-	int max_sum_mb1;		/* calculated maximum number of elements in sum_mb1 */
-	struct list1 *sum_mb1;	/* array of pointers to sources and targets for mass
-							balance summations with coef = 1.0 */
-	int count_sum_jacob1;	/* number of elements in sum_jacob1 */
-	int max_sum_jacob1;	/* calculated maximum number of elements in sum_jacob1 */
-	struct list1 *sum_jacob1;	/* array of pointers to sources and targets for array
-								equations with coef = 1.0 */
-	int count_sum_mb2;		/* number of elements in sum_mb2 */
-	int max_sum_mb2;		/* calculated maximum number of elements in sum_mb2 */
-	struct list2 *sum_mb2;	/* array of coefficients and pointers to sources and
-							targets for mass balance summations with coef != 1.0 */
-	int count_sum_jacob2;	/* number of elements in sum_jacob2 */
-	int max_sum_jacob2;	/* calculated maximum number of elements in sum_jacob2 */
-	struct list2 *sum_jacob2;	/* array of coefficients and pointers to sources and
-								targets, coef != 1.0 */
-	int count_sum_delta;	/* number of elements in sum_delta */
-	int max_sum_delta;		/* calculated maximum number of elements in sum_delta */
-	struct list2 *sum_delta;	/* array of pointers to sources, targets and coefficients for
-								summing deltas for mass balance equations */
-	/*----------------------------------------------------------------------
-	*   Solution
-	*---------------------------------------------------------------------- */
+	std::vector<class list1> sum_mb1; /* array of pointers to sources and targets for mass
+										balance summations with coef = 1.0 */
+	std::vector<class list1> sum_jacob1;	/* array of pointers to sources and targets for array
+											equations with coef = 1.0 */
+	std::vector<class list2> sum_mb2; /* array of coefficients and pointers to sources and
+									   targets for mass balance summations with coef != 1.0 */
+	std::vector<class list2> sum_jacob2; /* array of coefficients and pointers to sources and
+										  targets, coef != 1.0 */
+	std::vector<class list2> sum_delta; /* array of pointers to sources, targets and coefficients for
+										 summing deltas for mass balance equations */
+										 /*----------------------------------------------------------------------
+										 *   Solution
+										 *---------------------------------------------------------------------- */
 	std::map<int, cxxSolution> Rxn_solution_map;
 	std::vector<cxxSolution> unnumbered_solutions;
 	bool save_species;
@@ -1354,10 +1254,10 @@ protected:
 	/*----------------------------------------------------------------------
 	*   Global solution
 	*---------------------------------------------------------------------- */
-	char *title_x;
+	std::string title_x;
 	std::string last_title_x;
 	int new_x;
-	char *description_x;
+	std::string description_x;
 	LDBLE tc_x;
 	LDBLE tk_x;
 	LDBLE patm_x;
@@ -1378,8 +1278,8 @@ protected:
 	LDBLE mass_water_aq_x;
 	LDBLE mass_water_surfaces_x;
 	LDBLE mass_water_bulk_x;
-	char *units_x;
-	std::map < std::string, cxxChemRxn > pe_x;
+	std::string units_x;
+	std::map < std::string, CReaction > pe_x;
 	std::map<std::string, cxxSolutionIsotope> isotopes_x;
 	std::string default_pe_x;
 	cxxSurface::DIFFUSE_LAYER_TYPE dl_type_x;
@@ -1394,7 +1294,6 @@ protected:
 	*   Transport data
 	*---------------------------------------------------------------------- */
 	int count_cells;
-	int cell_data_max_cells;
 	int count_shifts;
 	int ishift;
 	int bcon_first;
@@ -1407,16 +1306,19 @@ protected:
 	LDBLE heat_diffc;
 	int cell;
 	LDBLE mcd_substeps;
-	struct stag_data *stag_data;
+	class stag_data stag_data;
 	int print_modulus;
 	int punch_modulus;
 	int dump_in;
 	int dump_modulus;
 	int transport_warnings;
-	struct cell_data *cell_data;
+	std::vector<class cell_data> cell_data;
 	int old_cells, max_cells, all_cells;
 	int multi_Dflag;		/* signals calc'n of multicomponent diffusion */
 	int interlayer_Dflag;	/* multicomponent diffusion and diffusion through interlayer porosity */
+	int implicit;	    /* implicit calculation of diffusion */
+	LDBLE max_mixf;     /* the maximum value of the implicit mixfactor = De * Dt / (Dx^2) */
+	LDBLE min_dif_LM;    /* the minimal log10(molality) for including a species in multicomponent diffusion */
 	LDBLE default_Dw;		/* default species diffusion coefficient in water at 25oC, m2/s */
 	int correct_Dw;         /* if true, Dw is adapted in calc_SC */
 	LDBLE multi_Dpor;		/* uniform porosity of free porewater in solid medium */
@@ -1436,7 +1338,7 @@ protected:
 	int count_ad_shifts;
 	int print_ad_modulus;
 	int punch_ad_modulus;
-	int *advection_punch, *advection_print;
+	std::vector<int> advection_print, advection_punch;
 	LDBLE advection_kin_time;
 	LDBLE advection_kin_time_defined;
 	int advection_warnings;
@@ -1452,20 +1354,14 @@ protected:
 	/*----------------------------------------------------------------------
 	*   Elements
 	*---------------------------------------------------------------------- */
-
-	struct element **elements;
-	int count_elements;
-	int max_elements;
-	struct element *element_h_one;
+	std::vector<class element*> elements;
+	class element* element_h_one;
 
 	/*----------------------------------------------------------------------
 	*   Element List
 	*---------------------------------------------------------------------- */
-
-	struct elt_list *elt_list;	/* structure array of working space while reading equations
-								names are in "strings", initially in input order */
-	int count_elts;		/* number of elements in elt_list = position of next */
-	int max_elts;
+	std::vector<class elt_list> elt_list;
+	size_t count_elts;		/* number of elements in elt_list = position of next */
 	/*----------------------------------------------------------------------
 	*   Reaction
 	*---------------------------------------------------------------------- */
@@ -1473,88 +1369,71 @@ protected:
 	/*----------------------------------------------------------------------
 	*   Species
 	*---------------------------------------------------------------------- */
+	std::vector<class logk*> logk;
 
-	struct logk **logk;
-	int count_logk;
-	int max_logk;
+	std::string moles_per_kilogram_string;
 
-	char *moles_per_kilogram_string;
-	char *pe_string;
-
-	struct species **s;
-	int count_s;
-	int max_s;
+	std::vector<class species*> s;
 	std::vector< std::map < std::string, cxxSpeciesDL > > s_diff_layer;
+	std::vector<class species*> s_x;
 
-	struct species **s_x;
-	int count_s_x;
-	int max_s_x;
-
-	struct species *s_h2o;
-	struct species *s_hplus;
-	struct species *s_h3oplus;
-	struct species *s_eminus;
-	struct species *s_co3;
-	struct species *s_h2;
-	struct species *s_o2;
+	class species* s_h2o;
+	class species* s_hplus;
+	class species* s_h3oplus;
+	class species* s_eminus;
+	class species* s_co3;
+	class species* s_h2;
+	class species* s_o2;
 
 	/*----------------------------------------------------------------------
 	*   Phases
 	*---------------------------------------------------------------------- */
-	struct phase **phases;
-	int count_phases;
-	int max_phases;
+	std::vector<class phase*> phases;
 
 	/*----------------------------------------------------------------------
 	*   Master species
 	*---------------------------------------------------------------------- */
-	struct master **master;	/* structure array of master species */
-	struct master **dbg_master;
-	int count_master;
-	int max_master;
+	std::vector<class master*> master;
 
 	/*----------------------------------------------------------------------
 	*   Unknowns
 	*---------------------------------------------------------------------- */
+	std::vector<class unknown*> x;
+	size_t count_unknowns;
+	size_t sit_aqueous_unknowns;
+	size_t max_unknowns;
 
-	struct unknown **x;
-	int count_unknowns;
-	int max_unknowns;
-
-	struct unknown *ah2o_unknown;
-	struct unknown *alkalinity_unknown;
-	struct unknown *carbon_unknown;
-	struct unknown *charge_balance_unknown;
-	struct unknown *exchange_unknown;
-	struct unknown *mass_hydrogen_unknown;
-	struct unknown *mass_oxygen_unknown;
-	struct unknown *mb_unknown;
-	struct unknown *mu_unknown;
-	struct unknown *pe_unknown;
-	struct unknown *ph_unknown;
-	struct unknown *pure_phase_unknown;
-	struct unknown *solution_phase_boundary_unknown;
-	struct unknown *surface_unknown;
-	struct unknown *gas_unknown;
-	struct unknown *ss_unknown;
-	std::vector<struct unknown *> gas_unknowns;
+	class unknown* ah2o_unknown;
+	class unknown* alkalinity_unknown;
+	class unknown* carbon_unknown;
+	class unknown* charge_balance_unknown;
+	class unknown* exchange_unknown;
+	class unknown* mass_hydrogen_unknown;
+	class unknown* mass_oxygen_unknown;
+	class unknown* mb_unknown;
+	class unknown* mu_unknown;
+	class unknown* pe_unknown;
+	class unknown* ph_unknown;
+	class unknown* pure_phase_unknown;
+	class unknown* solution_phase_boundary_unknown;
+	class unknown* surface_unknown;
+	class unknown* gas_unknown;
+	class unknown* ss_unknown;
+	std::vector<class unknown*> gas_unknowns;
 
 	/*----------------------------------------------------------------------
 	*   Reaction work space
 	*---------------------------------------------------------------------- */
-	struct reaction_temp trxn;	/* structure array of working space while reading equations
+	class reaction_temp trxn;	/* structure array of working space while reading equations
 								species names are in "temp_strings" */
-	int count_trxn;		/* number of reactants in trxn = position of next */
-	int max_trxn;
+	size_t count_trxn;		        /* number of reactants in trxn = position of next */
 
-	struct unknown_list *mb_unknowns;
-	int count_mb_unknowns;
-	int max_mb_unknowns;
+	std::vector<class unknown_list> mb_unknowns;
 
 	/* ----------------------------------------------------------------------
 	*   Print
 	* ---------------------------------------------------------------------- */
-	struct prints pr;
+	class prints pr;
 	bool status_on;
 	clock_t status_interval;
 	clock_t status_timer;
@@ -1564,8 +1443,7 @@ protected:
 	/* ----------------------------------------------------------------------
 	*   RATES
 	* ---------------------------------------------------------------------- */
-	struct rate *rates;
-	int count_rates;
+	std::vector<class rate> rates;
 	LDBLE rate_m, rate_m0, rate_time, rate_kin_time, rate_sim_time_start,
 		rate_sim_time_end, rate_sim_time, rate_moles, initial_total_time;
 	std::vector<LDBLE> rate_p;
@@ -1574,20 +1452,12 @@ protected:
 	/* ----------------------------------------------------------------------
 	*   USER PRINT COMMANDS
 	* ---------------------------------------------------------------------- */
-	struct rate *user_print;
-	//struct rate *user_punch;
-	//const char **user_punch_headings;
-	//int user_punch_count_headings;
+	class rate* user_print;
 	int n_user_punch_index;
 
 	int fpunchf_user_s_warning;
 	char fpunchf_user_buffer[80];
 
-#if defined PHREEQ98 
-	struct rate *user_graph;
-	char **user_graph_headings;
-	int user_graph_count_headings;
-#endif
 #if defined MULTICHART
 	ChartHandler chart_handler;
 public:
@@ -1605,7 +1475,7 @@ protected:
 	/* ----------------------------------------------------------------------
 	*   GLOBAL DECLARATIONS
 	* ---------------------------------------------------------------------- */
-	const char * error_string;
+	const char* error_string;
 	int simulation;
 	int state;
 	int reaction_step;
@@ -1625,9 +1495,7 @@ protected:
 	int count_strings;
 	int max_strings;
 
-	LDBLE *array;
-	LDBLE *delta;
-	LDBLE *residual;
+	std::vector<double> my_array, delta, residual;
 
 	int input_error;
 
@@ -1636,16 +1504,20 @@ protected:
 	int paren_count;
 	int iterations;
 	int gamma_iterations;
+	size_t density_iterations;
 	int run_reactions_iterations;
+	int overall_iterations;
 
 	int max_line;
-	char *line;
-	char *line_save;
+	char* line;
+	char* line_save;
 
 	LDBLE LOG_10;
 
 	int debug_model;
 	int debug_prep;
+	int debug_mass_action;
+	int debug_mass_balance;
 	int debug_set;
 	int debug_diffuse_layer;
 	int debug_inverse;
@@ -1674,39 +1546,38 @@ protected:
 
 	int count_total_steps;
 	int phast;
-	LDBLE *llnl_temp, *llnl_adh, *llnl_bdh, *llnl_bdot, *llnl_co2_coefs;
-	int llnl_count_temp, llnl_count_adh, llnl_count_bdh, llnl_count_bdot,
-		llnl_count_co2_coefs;
+	bool output_newline;
+	inline void Set_output_newline(bool tf) { this->output_newline = tf; }
+	inline bool Get_output_newline() { return this->output_newline; }
+	double a_llnl, b_llnl, bdot_llnl;
+	std::vector<double> llnl_temp, llnl_adh, llnl_bdh, llnl_bdot, llnl_co2_coefs;
 
 	//char *selected_output_file_name;
 	std::map<int, SelectedOutput> SelectedOutput_map;
-	SelectedOutput * current_selected_output;
-	
-	std::map <int, UserPunch> UserPunch_map;
-	UserPunch * current_user_punch;
+	SelectedOutput* current_selected_output;
 
-	char *dump_file_name;
+	std::map <int, UserPunch> UserPunch_map;
+	UserPunch* current_user_punch;
+
+	char* dump_file_name;
 	int remove_unstable_phases;
 	std::string screen_string;
 #ifdef PHREEQCI_GUI
-	struct spread_sheet g_spread_sheet;
+	class spread_sheet g_spread_sheet;
 #endif
 	int spread_length;
 
 	/* ---------------------------------------------------------------------- */
 	/*
-	*   Hash definitions
+	*   Map definitions
 	*/
 
-	std::map<std::string, std::string *> strings_map;
-#ifdef HASH
-	std::hash_map<std::string, std::string *> strings_hash;
-#endif
-	HashTable *elements_hash_table;
-	HashTable *species_hash_table;
-	HashTable *phases_hash_table;
-	HashTable *logk_hash_table;
-	HashTable *master_isotope_hash_table;
+	std::map<std::string, std::string*> strings_map;
+	std::map<std::string, class element*> elements_map;
+	std::map<std::string, class species*> species_map;
+	std::map<std::string, class phase*> phases_map;
+	std::map<std::string, class logk*> logk_map;
+	std::map<std::string, class master_isotope*> master_isotope_map;
 
 #if defined(PHREEQCI_GUI)
 #include "../../phreeqci_gui.h"
@@ -1714,27 +1585,17 @@ protected:
 	/* ----------------------------------------------------------------------
 	*   ISOTOPES
 	* ---------------------------------------------------------------------- */
-	//struct name_coef match_tokens[50];
-	//int count_match_tokens;
-	int count_master_isotope;
-	struct master_isotope **master_isotope;
-	int max_master_isotope;
+	std::vector<class master_isotope*> master_isotope;
 	int initial_solution_isotopes;
-	int count_calculate_value;
-	struct calculate_value **calculate_value;
-	int max_calculate_value;
-	HashTable *calculate_value_hash_table;
-	int count_isotope_ratio;
-	struct isotope_ratio **isotope_ratio;
-	int max_isotope_ratio;
-	HashTable *isotope_ratio_hash_table;
-	int count_isotope_alpha;
-	struct isotope_alpha **isotope_alpha;
-	int max_isotope_alpha;
-	HashTable *isotope_alpha_hash_table;
+	std::vector<class calculate_value*> calculate_value;
+	std::map<std::string, class calculate_value*> calculate_value_map;
+	std::vector<class isotope_ratio*> isotope_ratio;
+	std::map<std::string, class isotope_ratio*> isotope_ratio_map;
+	std::vector<class isotope_alpha*> isotope_alpha;
+	std::map<std::string, class isotope_alpha*> isotope_alpha_map;
 	int phreeqc_mpi_myself;
 	int first_read_input;
-	char *user_database;
+	std::string user_database;
 
 	//int have_punch_name;
 	/* VP: Density Start */
@@ -1742,16 +1603,12 @@ protected:
 	/* VP: Density End */
 
 	int print_viscosity;
-	LDBLE *zeros;
-	int zeros_max;
-
 	LDBLE viscos, viscos_0, viscos_0_25; // viscosity of the solution, of pure water, of pure water at 25 C
 	LDBLE cell_pore_volume;
 	LDBLE cell_porosity;
 	LDBLE cell_volume;
 	LDBLE cell_saturation;
-	struct system_species *sys;
-	int count_sys, max_sys;
+	std::vector<class system_species> sys;
 	LDBLE sys_tot;
 
 	LDBLE V_solutes, rho_0, rho_0_sat, kappa_0, p_sat/*, ah2o_x0*/;
@@ -1766,39 +1623,30 @@ protected:
 	LDBLE solution_mass, solution_volume;
 
 	/* phqalloc.cpp ------------------------------- */
-	PHRQMemHeader *s_pTail;
+	PHRQMemHeader* s_pTail;
 
 	/* Basic */
-	PBasic * basic_interpreter;
-	double (*basic_callback_ptr) (double x1, double x2, const char *str, void *cookie);
-	void *basic_callback_cookie;
+	PBasic* basic_interpreter;
+
+	double (*basic_callback_ptr) (double x1, double x2, const char* str, void* cookie);
+	void* basic_callback_cookie;
 #ifdef IPHREEQC_NO_FORTRAN_MODULE
-	double (*basic_fortran_callback_ptr) (double *x1, double *x2, char *str, size_t l);
+	double (*basic_fortran_callback_ptr) (double* x1, double* x2, char* str, size_t l);
 #else
-	double (*basic_fortran_callback_ptr) (double *x1, double *x2, const char *str, int l);
+	double (*basic_fortran_callback_ptr) (double* x1, double* x2, const char* str, int l);
 #endif
 #if defined(SWIG) || defined(SWIG_IPHREEQC)
-	class BasicCallback *basicCallback;
-    void SetCallback(BasicCallback *cb) { basicCallback = cb; }
+	class BasicCallback* basicCallback;
+	void SetCallback(BasicCallback* cb) { basicCallback = cb; }
 #endif
 
 	/* cl1.cpp ------------------------------- */
-	LDBLE *x_arg, *res_arg, *scratch;
-	int x_arg_max, res_arg_max, scratch_max;
-#ifdef SKIP
-	/* dw.cpp ------------------------------- */
-	/* COMMON /QQQQ/ */
-	LDBLE Q0, Q5;
-	LDBLE GASCON, TZ, AA;
-	LDBLE Z, DZ, Y;
-	LDBLE G1, G2, GF;
-	LDBLE B1, B2, B1T, B2T, B1TT, B2TT;
-#endif
+	std::vector<double> x_arg, res_arg, scratch;
 	/* gases.cpp ------------------------------- */
 	LDBLE a_aa_sum, b2, b_sum, R_TK;
 
 	/* input.cpp ------------------------------- */
-	int check_line_return;  
+	int check_line_return;
 	int reading_db;
 
 	/* integrate.cpp ------------------------------- */
@@ -1806,27 +1654,28 @@ protected:
 	LDBLE z_global, xd_global, alpha_global;
 
 	/* inverse.cpp ------------------------------- */
-	int max_row_count, max_column_count;
+	size_t max_row_count, max_column_count;
 	int carbon;
-	const char **col_name, **row_name;
-	int count_rows, count_optimize;
-	int col_phases, col_redox, col_epsilon, col_ph, col_water,
+	std::vector<const char*> col_name, row_name;
+	size_t count_rows, count_optimize;
+	size_t col_phases, col_redox, col_epsilon, col_ph, col_water,
 		col_isotopes, col_phase_isotopes;
-	int row_mb, row_fract, row_charge, row_carbon, row_isotopes,
+	size_t row_mb, row_fract, row_charge, row_carbon, row_isotopes,
 		row_epsilon, row_isotope_epsilon, row_water;
-	LDBLE *inv_zero, *array1, *inv_res, *inv_delta1, *delta2, *delta3, *inv_cu,
-		*delta_save;
-	LDBLE *min_delta, *max_delta;
-	int *inv_iu, *inv_is;
-	int klmd, nklmd, n2d, kode, iter;
+	std::vector<double> inv_zero, array1, inv_res, inv_delta1, delta2, 
+		delta3, inv_cu, delta_save;
+	std::vector<double> min_delta, max_delta;
+	std::vector<int> inv_iu, inv_is;
+	size_t klmd, nklmd, n2d;
+	int kode, iter;
 	LDBLE toler, error, max_pct, scaled_error;
-	struct master *master_alk;
-	int *row_back, *col_back;
-	unsigned long *good, *bad, *minimal;
-	int max_good, max_bad, max_minimal;
+	class master* master_alk;
+	std::vector<int> row_back, col_back;
+	std::vector<unsigned long> good, bad, minimal;
+	size_t max_good, max_bad, max_minimal;
 	int count_good, count_bad, count_minimal, count_calls;
 	unsigned long soln_bits, phase_bits, current_bits, temp_bits;
-	FILE *netpath_file;
+	FILE* netpath_file;
 	int count_inverse_models, count_pat_solutions;
 	int min_position[32], max_position[32], now[32];
 	std::vector <std::string> inverse_heading_names;
@@ -1834,7 +1683,7 @@ protected:
 	/* kinetics.cpp ------------------------------- */
 public:
 	int count_pp, count_pg, count_ss;
-	void *cvode_kinetics_ptr;
+	void* cvode_kinetics_ptr;
 	int cvode_test;
 	int cvode_error;
 	int cvode_n_user;
@@ -1848,80 +1697,52 @@ public:
 	N_Vector cvode_prev_good_y;
 	M_Env kinetics_machEnv;
 	N_Vector kinetics_y, kinetics_abstol;
-	void *kinetics_cvode_mem;
-	cxxSSassemblage *cvode_ss_assemblage_save;
-	cxxPPassemblage *cvode_pp_assemblage_save;
+	void* kinetics_cvode_mem;
+	cxxSSassemblage* cvode_ss_assemblage_save;
+	cxxPPassemblage* cvode_pp_assemblage_save;
 protected:
-	LDBLE *m_original;
-	LDBLE *m_temp;
-	LDBLE *rk_moles;
+	std::vector<double> m_temp, m_original, rk_moles, x0_moles;
 	int set_and_run_attempt;
-	LDBLE *x0_moles;
 
 	/* model.cpp ------------------------------- */
 	int gas_in;
 	LDBLE min_value;
-	LDBLE *normal, *ineq_array, *res, *cu, *zero, *delta1;
-	int *iu, *is, *back_eq;
-	int normal_max, ineq_array_max, res_max, cu_max, zero_max,
-		delta1_max, iu_max, is_max, back_eq_max;
+	std::vector<double> normal, ineq_array, res, cu, zero, delta1;
+	std::vector<int> iu, is, back_eq;
 
 	/* phrq_io_output.cpp ------------------------------- */
 	int forward_output_to_log;
 
 	/* phreeqc_files.cpp ------------------------------- */
-	char *default_data_base;
-#ifdef PHREEQ98
-	int outputlinenr;
-	char *LogFileNameC;
-	char progress_str[512];
-#endif
-
+	std::string default_data_base;
 	/* Pitzer  */
 	int pitzer_model, sit_model, pitzer_pe;
 	int full_pitzer, always_full_pitzer, ICON, IC;
 	LDBLE COSMOT;
 	LDBLE AW;
 	LDBLE VP, DW0;
-	struct pitz_param **pitz_params;
-	int count_pitz_param, max_pitz_param;
+	std::vector<class pitz_param*> pitz_params;
 	std::map< std::string, size_t > pitz_param_map;
-	struct theta_param **theta_params;
-	int count_theta_param, max_theta_param;
+	std::vector<class theta_param*> theta_params;
 	int use_etheta;
 	LDBLE OTEMP, OPRESS;
 	LDBLE A0;
-	struct pitz_param *aphi;
-	struct species **spec, **cations, **anions, **neutrals;
+	class pitz_param* aphi/* = NULL*/;
+	std::vector<class species*> spec;
+	class species** cations, ** anions, ** neutrals; // pointers to spec
 	int count_cations, count_anions, count_neutrals;
 	int MAXCATIONS, FIRSTANION, MAXNEUTRAL;
-	struct pitz_param *mcb0, *mcb1, *mcc0;
-	int *IPRSNT;
-	LDBLE *M, *LGAMMA;
+	class pitz_param* mcb0, * mcb1, * mcc0;
+	std::vector<int> IPRSNT;
+	std::vector<double> M, LGAMMA;
 	LDBLE BK[23], DK[23];
 
-#ifdef PHREEQ98
-	int connect_simulations, graph_initial_solutions;
-	int shifts_as_points;
-	int chart_type;
-	int ShowChart;
-	int RowOffset, ColumnOffset;
-#endif
 	LDBLE dummy;
 
 	/* print.cpp ------------------------------- */
-#ifdef PHREEQ98
-	int colnr, rownr;
-	int graph_initial_solutions;
-	int prev_advection_step, prev_transport_step;	/*, prev_reaction_step */
-	/* int shifts_as_points; */
-	int chart_type;
-	int AddSeries;
-	int FirstCallToUSER_GRAPH;
-#endif
 
 	/* read.cpp */
-	char *prev_next_char;
+	const char* prev_next_char;
 #if defined PHREEQ98 
 	int shifts_as_points;
 #endif
@@ -1930,65 +1751,58 @@ protected:
 	dumper dump_info;
 	StorageBinList delete_info;
 	runner run_info;
-	char * sformatf_buffer;
+	char* sformatf_buffer;
 	size_t sformatf_buffer_size;
 
 	/* readtr.cpp */
 	std::string dump_file_name_cpp;
 
 	/* sit.cpp ------------------------------- */
-	struct pitz_param **sit_params;
-	int count_sit_param, max_sit_param;
+	std::vector<class pitz_param*> sit_params;
 	std::map< std::string, size_t > sit_param_map;
 	LDBLE sit_A0;
 	int sit_count_cations, sit_count_anions, sit_count_neutrals;
 	int sit_MAXCATIONS, sit_FIRSTANION, sit_MAXNEUTRAL;
-	int *sit_IPRSNT;
-	LDBLE *sit_M, *sit_LGAMMA;
+	std::vector<int> sit_IPRSNT;
+	std::vector<double> sit_M, sit_LGAMMA;
 	std::vector<int> s_list, cation_list, neutral_list, anion_list, ion_list, param_list;
 
 	/* tidy.cpp ------------------------------- */
 	LDBLE a0, a1, kc, kb;
 
 	/* tally.cpp ------------------------------- */
-	struct tally_buffer *t_buffer;
-	int tally_count_component;
-	struct tally *tally_table;
-	int count_tally_table_columns;
-	int count_tally_table_rows;
+	class tally_buffer* t_buffer;
+	size_t tally_count_component;
+	//class tally* tally_table;
+	std::vector<class tally> tally_table;
+	size_t count_tally_table_columns;
+	size_t count_tally_table_rows;
 
 	/* transport.cpp ------------------------------- */
-	struct sol_D *sol_D;
-	struct sol_D *sol_D_dbg;
-	struct J_ij *J_ij, *J_ij_il;
+	class sol_D* sol_D;
+	class sol_D* sol_D_dbg;
+	class J_ij* J_ij, * J_ij_il;
 	int J_ij_count_spec;
 
-	struct M_S *m_s;
+	class M_S* m_s;
 	int count_m_s;
 	LDBLE tot1_h, tot1_o, tot2_h, tot2_o;
 	LDBLE diffc_max, diffc_tr, J_ij_sum;
 	int transp_surf;
-	LDBLE *heat_mix_array;
-	LDBLE *temp1, *temp2;
+	LDBLE* heat_mix_array;
+	LDBLE* temp1, * temp2;
 	int nmix, heat_nmix;
 	LDBLE heat_mix_f_imm, heat_mix_f_m;
 	int warn_MCD_X, warn_fixed_Surf;
 	LDBLE current_x, current_A, fix_current; // current: coulomb / s, Ampere, fixed current (Ampere)
 
-#ifdef PHREEQ98
-	int AutoLoadOutputFile, CreateToC;
-	int ProcessMessages, ShowProgress, ShowProgressWindow, ShowChart;
-	int outputlinenr;
-	int stop_calculations;
-	char err_str98[80];
-#endif
 	/* utilities.cpp ------------------------------- */
 	int spinner;
 	std::map<std::string, double> gfw_map;
-	std::map<const char *, int> rates_map;
+	std::map<const char*, int> rates_map;
 
 	/* new after release of Version 3 */
-	std::map<std::string, std::vector < std::string> > sum_species_map; 
+	std::map<std::string, std::vector < std::string> > sum_species_map;
 	std::map<std::string, std::vector < std::string> > sum_species_map_db;
 
 	friend class PBasic;
@@ -2003,17 +1817,17 @@ protected:
 	std::vector<int> keycount;  // used to mark keywords that have been read 
 
 public:
-	static const struct const_iso iso_defaults[];
+	static const class const_iso iso_defaults[];
 	static const int count_iso_defaults;
 };
 #endif /* _INC_PHREEQC_H */
 
 #ifndef _INC_ISFINITE_H
 #define _INC_ISFINITE_H
-	/*********************************
-	isfinite handling
-	(Note: Should NOT be guarded)
-	**********************************/
+/*********************************
+isfinite handling
+(Note: Should NOT be guarded)
+**********************************/
 
 #if defined (PHREEQ98) || defined (_MSC_VER)
 #  define HAVE_FINITE
@@ -2047,7 +1861,7 @@ namespace Utilities
 
 	// operations on maps of entities (Solution, Exchange, ...)
 	template < typename T >
-	void Rxn_dump_raw(const T & b, std::ostream & s_oss, unsigned int indent)
+	void Rxn_dump_raw(const T& b, std::ostream& s_oss, unsigned int indent)
 	{
 		typename T::const_iterator it;
 		for (it = b.begin(); it != b.end(); ++it)
@@ -2062,7 +1876,23 @@ namespace Utilities
 	}
 
 	template < typename T >
-	T * Rxn_find(std::map < int, T > &b, int i)
+	void Rxn_dump_raw_range(const T& b, std::ostream& s_oss, int start, int end, unsigned int indent)
+	{
+		typename T::const_iterator it;
+		for (int i = start; i <= end; i++)
+		{
+			if (i < 0) continue;
+			it = b.find(i);
+			if (it != b.end())
+			{
+				it->second.dump_raw(s_oss, indent);
+			}
+		}
+		return;
+	}
+
+	template < typename T >
+	T* Rxn_find(std::map < int, T >& b, int i)
 	{
 		if (b.find(i) != b.end())
 		{
@@ -2075,7 +1905,7 @@ namespace Utilities
 	}
 
 	template < typename T >
-	int Rxn_next_user_number(std::map < int, T > &b)
+	int Rxn_next_user_number(std::map < int, T >& b)
 	{
 		int ret = 0;
 		if (b.size() != 0)
@@ -2086,7 +1916,7 @@ namespace Utilities
 	}
 
 	template < typename T >
-	T * Rxn_copy(std::map < int, T > &b, int i, int j)
+	T* Rxn_copy(std::map < int, T >& b, int i, int j)
 	{
 		typename std::map < int, T >::iterator it;
 		it = b.find(i);
@@ -2105,7 +1935,7 @@ namespace Utilities
 	}
 
 	template < typename T >
-	void Rxn_copies(std::map < int, T > &b, int n_user, int n_user_end)
+	void Rxn_copies(std::map < int, T >& b, int n_user, int n_user_end)
 	{
 		if (n_user_end <= n_user) return;
 		typename std::map < int, T >::iterator it;
@@ -2122,7 +1952,7 @@ namespace Utilities
 		}
 	}
 	template < typename T >
-	int Rxn_read_raw(std::map < int, T > &m, std::set < int > &s, Phreeqc * phreeqc_cookie)
+	int Rxn_read_raw(std::map < int, T >& m, std::set < int >& s, Phreeqc* phreeqc_cookie)
 	{
 		typename std::map < int, T >::iterator it;
 		assert(!phreeqc_cookie->reading_database());
@@ -2147,12 +1977,11 @@ namespace Utilities
 		return phreeqc_cookie->cleanup_after_parser(parser);
 	}
 
-#ifdef SKIP
 	template < typename T >
-	int Rxn_read_modify(std::map < int, T > &m, std::set < int > &s, Phreeqc * phreeqc_cookie)
+	int Rxn_read_modify(std::map < int, T >& m, std::set < int >& s, Phreeqc* phreeqc_cookie)
 	{
 		typename std::map < int, T >::iterator it;
-		
+
 		CParser parser(phreeqc_cookie->Get_phrq_io());
 
 		std::string key_name;
@@ -2162,43 +1991,11 @@ namespace Utilities
 
 		cxxNumKeyword nk;
 		nk.read_number_description(parser);
-		T * entity_ptr = Utilities::Rxn_find(m, nk.Get_n_user());
+		T* entity_ptr = Utilities::Rxn_find(m, nk.Get_n_user());
 		if (!entity_ptr)
 		{
 			std::ostringstream errstr;
-			errstr <<  "Could not find " << key_name << " " << nk.Get_n_user() << " to modify.\n";
-			phreeqc_cookie->error_msg(errstr.str().c_str(), PHRQ_io::OT_STOP);
-		}
-
-		entity_ptr->read_raw(parser, false);
-		entity_ptr->Set_n_user(nk.Get_n_user());
-		entity_ptr->Set_n_user_end(nk.Get_n_user_end());
-		entity_ptr->Set_description(nk.Get_description());
-		s.insert(entity_ptr->Get_n_user());
-
-		return phreeqc_cookie->cleanup_after_parser(parser);
-	}
-#endif
-
-	template < typename T >
-	int Rxn_read_modify(std::map < int, T > &m, std::set < int > &s, Phreeqc * phreeqc_cookie)
-	{
-		typename std::map < int, T >::iterator it;
-		
-		CParser parser(phreeqc_cookie->Get_phrq_io());
-
-		std::string key_name;
-		std::string::iterator b = parser.line().begin();
-		std::string::iterator e = parser.line().end();
-		CParser::copy_token(key_name, b, e);
-
-		cxxNumKeyword nk;
-		nk.read_number_description(parser);
-		T * entity_ptr = Utilities::Rxn_find(m, nk.Get_n_user());
-		if (!entity_ptr)
-		{
-			std::ostringstream errstr;
-			errstr <<  "Could not find " << key_name << " " << nk.Get_n_user() << ", ignoring modify data.\n";
+			errstr << "Could not find " << key_name << " " << nk.Get_n_user() << ", ignoring modify data.\n";
 			phreeqc_cookie->warning_msg(errstr.str().c_str());
 			//phreeqc_cookie->error_msg(errstr.str().c_str(), PHRQ_io::OT_STOP);
 
@@ -2219,7 +2016,41 @@ namespace Utilities
 	}
 
 	template < typename T >
-	void Rxn_mix(std::map <int, cxxMix> &mix_map, std::map < int, T > &entity_map, Phreeqc * phreeqc_cookie)
+	int SB_read_modify(std::map < int, T >& m, CParser& parser)
+	{
+		typename std::map < int, T >::iterator it;
+
+		std::string key_name;
+		std::string::iterator b = parser.line().begin();
+		std::string::iterator e = parser.line().end();
+		CParser::copy_token(key_name, b, e);
+
+		cxxNumKeyword nk;
+		nk.read_number_description(parser);
+		T* entity_ptr = Utilities::Rxn_find(m, nk.Get_n_user());
+		if (!entity_ptr)
+		{
+			std::ostringstream errstr;
+			errstr << "Could not find " << key_name << " " << nk.Get_n_user() << ", ignoring modify data.\n";
+			//io->warning_msg(errstr.str().c_str());
+
+			// Don't throw, read data into dummy entity, then ignore
+			T entity;
+			entity_ptr = &entity;
+			entity_ptr->read_raw(parser, false);
+			return FALSE;
+		}
+
+		entity_ptr->read_raw(parser, false);
+		entity_ptr->Set_n_user(nk.Get_n_user());
+		entity_ptr->Set_n_user_end(nk.Get_n_user_end());
+		entity_ptr->Set_description(nk.Get_description());
+
+		return TRUE;
+	}
+
+	template < typename T >
+	void Rxn_mix(std::map <int, cxxMix>& mix_map, std::map < int, T >& entity_map, Phreeqc* phreeqc_cookie)
 	{
 		std::map<int, cxxMix>::iterator mix_it;
 		for (mix_it = mix_map.begin(); mix_it != mix_map.end(); mix_it++)
@@ -2235,14 +2066,14 @@ namespace Utilities
 
 
 #if defined(PHREEQCI_GUI)
-void PhreeqcIWait(Phreeqc *phreeqc);
+void PhreeqcIWait(Phreeqc* phreeqc);
 #endif
 
 #if !defined(NDEBUG) && defined(WIN32_MEMORY_DEBUG)
 #define   string_duplicate(s)             _string_duplicate(s, __FILE__, __LINE__)
 #endif
 #if defined(_DEBUG)
-	char * _string_duplicate(const char *token, const char *szFileName, int nLine);
+char* _string_duplicate(const char* token, const char* szFileName, int nLine);
 #endif
 
 #endif //_INC_UTILITIES_NAMESPACE_H
diff --git a/PhreeqcKeywords/Keywords.cpp b/PhreeqcKeywords/Keywords.cpp
index c17be459..c92bf0de 100644
--- a/PhreeqcKeywords/Keywords.cpp
+++ b/PhreeqcKeywords/Keywords.cpp
@@ -1,5 +1,12 @@
 #include "Keywords.h"
 
+#if defined(PHREEQCI_GUI)
+#ifdef _DEBUG
+#define new DEBUG_NEW
+#undef THIS_FILE
+static char THIS_FILE[] = __FILE__;
+#endif
+#endif
 
 Keywords::Keywords(void)
 {
diff --git a/PhreeqcKeywords/Keywords.h b/PhreeqcKeywords/Keywords.h
index 7c5e3740..f812fb39 100644
--- a/PhreeqcKeywords/Keywords.h
+++ b/PhreeqcKeywords/Keywords.h
@@ -96,4 +96,4 @@ public:
 	static const std::map<KEYWORDS, const std::string> phreeqc_keyword_names;
 };
 
-#endif // _INC_KEYWORDS_H
\ No newline at end of file
+#endif // _INC_KEYWORDS_H
diff --git a/Pressure.cxx b/Pressure.cxx
index 03bd30ca..a5075b0d 100644
--- a/Pressure.cxx
+++ b/Pressure.cxx
@@ -8,11 +8,19 @@
 #include <algorithm>			// std::sort
 
 #include "Utils.h"				// define first
-#include "Parser.h"
 #include "Phreeqc.h"
+#include "Parser.h"
 #include "Pressure.h"
 #include "phqalloc.h"
 
+#if defined(PHREEQCI_GUI)
+#ifdef _DEBUG
+#define new DEBUG_NEW
+#undef THIS_FILE
+static char THIS_FILE[] = __FILE__;
+#endif
+#endif
+
 //////////////////////////////////////////////////////////////////////
 // Construction/Destruction
 //////////////////////////////////////////////////////////////////////
@@ -310,40 +318,6 @@ cxxPressure::read_raw(CParser & parser, bool check)
 		}
 	}
 }
-#ifdef SKIP
-void
-cxxPressure::dump_xml(std::ostream & s_oss, unsigned int indent) const const
-{
-	unsigned int i;
-	s_oss.precision(DBL_DIG - 1);
-	std::string indent0(""), indent1(""), indent2("");
-	for (i = 0; i < indent; ++i)
-		indent0.append(Utilities::INDENT);
-	for (i = 0; i < indent + 1; ++i)
-		indent1.append(Utilities::INDENT);
-	for (i = 0; i < indent + 2; ++i)
-		indent2.append(Utilities::INDENT);
-
-	// Temperature element and attributes
-	s_oss << indent0;
-	s_oss << "<temperature " << "\n";
-
-	s_oss << indent1;
-	s_oss << "pitzer_temperature_gammas=\"" << this->
-		pitzer_temperature_gammas << "\"" << "\n";
-
-	// components
-	s_oss << indent1;
-	s_oss << "<component " << "\n";
-	for (std::list < cxxPressureComp >::const_iterator it =
-		 temperatureComps.begin(); it != temperatureComps.end(); ++it)
-	{
-		it->dump_xml(s_oss, indent + 2);
-	}
-
-	return;
-}
-#endif
 /* ---------------------------------------------------------------------- */
 LDBLE cxxPressure::
 Pressure_for_step(int step_number)
@@ -370,9 +344,9 @@ Pressure_for_step(int step_number)
 		else
 		{
 			LDBLE denom;
-			denom = (this->count <= 1) ? 1 : (LDBLE) (this->count - 1);
+			denom = (this->count <= 1) ? 1 : ((LDBLE)this->count - 1);
 			p_temp =  this->pressures[0] + ( this->pressures[1] - this->pressures[0]) *
-				((LDBLE) (step_number - 1)) / (denom);
+				(((LDBLE)step_number - 1)) / (denom);
 		}
 	}
 	else 
@@ -383,7 +357,7 @@ Pressure_for_step(int step_number)
 		}
 		else
 		{
-			p_temp = this->pressures[step_number - 1];
+			p_temp = this->pressures[(size_t)step_number - 1];
 		}
 
 	}
@@ -440,4 +414,4 @@ const std::vector< std::string >::value_type temp_vopts[] = {
 	std::vector< std::string >::value_type("equal_increments"),	    //1
 	std::vector< std::string >::value_type("count") 	            //2
 };									   
-const std::vector< std::string > cxxPressure::vopts(temp_vopts, temp_vopts + sizeof temp_vopts / sizeof temp_vopts[0]);	
\ No newline at end of file
+const std::vector< std::string > cxxPressure::vopts(temp_vopts, temp_vopts + sizeof temp_vopts / sizeof temp_vopts[0]);	
diff --git a/Reaction.cxx b/Reaction.cxx
index 44252814..511e3719 100644
--- a/Reaction.cxx
+++ b/Reaction.cxx
@@ -12,6 +12,13 @@
 #include "Reaction.h"
 #include "phqalloc.h"
 
+#if defined(PHREEQCI_GUI)
+#ifdef _DEBUG
+#define new DEBUG_NEW
+#undef THIS_FILE
+static char THIS_FILE[] = __FILE__;
+#endif
+#endif
 
 //////////////////////////////////////////////////////////////////////
 // Construction/Destruction
@@ -33,41 +40,6 @@ cxxReaction::~cxxReaction()
 {
 }
 
-#ifdef SKIP
-void
-cxxReaction::dump_xml(std::ostream & s_oss, unsigned int indent) const const
-{
-	unsigned int i;
-	s_oss.precision(DBL_DIG - 1);
-	std::string indent0(""), indent1(""), indent2("");
-	for (i = 0; i < indent; ++i)
-		indent0.append(Utilities::INDENT);
-	for (i = 0; i < indent + 1; ++i)
-		indent1.append(Utilities::INDENT);
-	for (i = 0; i < indent + 2; ++i)
-		indent2.append(Utilities::INDENT);
-
-	// Reaction element and attributes
-	s_oss << indent0;
-	s_oss << "<irrev " << "\n";
-
-	s_oss << indent1;
-	s_oss << "pitzer_irrev_gammas=\"" << this->
-		pitzer_irrev_gammas << "\"" << "\n";
-
-	// components
-	s_oss << indent1;
-	s_oss << "<component " << "\n";
-	for (std::list < cxxReactionComp >::const_iterator it =
-		 irrevComps.begin(); it != irrevComps.end(); ++it)
-	{
-		it->dump_xml(s_oss, indent + 2);
-	}
-
-	return;
-}
-#endif
-
 void
 cxxReaction::dump_raw(std::ostream & s_oss, unsigned int indent, int *n_out) const
 {
@@ -309,4 +281,4 @@ const std::vector< std::string >::value_type temp_vopts[] = {
 	std::vector< std::string >::value_type("equal_increments"),	//4
 	std::vector< std::string >::value_type("count_steps") 	    //5
 };									   
-const std::vector< std::string > cxxReaction::vopts(temp_vopts, temp_vopts + sizeof temp_vopts / sizeof temp_vopts[0]);	
\ No newline at end of file
+const std::vector< std::string > cxxReaction::vopts(temp_vopts, temp_vopts + sizeof temp_vopts / sizeof temp_vopts[0]);	
diff --git a/ReadClass.cxx b/ReadClass.cxx
index a6350745..937d6575 100644
--- a/ReadClass.cxx
+++ b/ReadClass.cxx
@@ -24,6 +24,14 @@
 #include "Surface.h"
 #include "phqalloc.h"
 
+#if defined(PHREEQCI_GUI)
+#ifdef _DEBUG
+#define new DEBUG_NEW
+#undef THIS_FILE
+static char THIS_FILE[] = __FILE__;
+#endif
+#endif
+
 /* ---------------------------------------------------------------------- */
 int Phreeqc::
 read_dump(void)
@@ -459,7 +467,7 @@ int Phreeqc::
 run_as_cells(void)
 /* ---------------------------------------------------------------------- */
 {
-	struct save save_data;
+	class save save_data;
 	LDBLE kin_time;
 	int count_steps, use_mix;
 	char token[2 * MAX_LENGTH];
@@ -534,7 +542,7 @@ run_as_cells(void)
 			/*
 			*  save data for saving solutions
 			*/
-			memcpy(&save_data, &save, sizeof(struct save));
+			memcpy(&save_data, &save, sizeof(class save));
 			/* 
 			*Copy everything to -2
 			*/
@@ -611,7 +619,7 @@ run_as_cells(void)
 			/*
 			*   save end of reaction
 			*/
-			memcpy(&save, &save_data, sizeof(struct save));
+			memcpy(&save, &save_data, sizeof(class save));
 			if (use.Get_kinetics_in() == TRUE)
 			{
 				Utilities::Rxn_copy(Rxn_kinetics_map, -2, use.Get_n_kinetics_user());
@@ -669,7 +677,7 @@ int Phreeqc::
 run_as_cells(void)
 /* ---------------------------------------------------------------------- */
 {
-	struct save save_data;
+	class save save_data;
 	LDBLE kin_time;
 	int count_steps, use_mix;
 	char token[2 * MAX_LENGTH];
@@ -745,7 +753,8 @@ run_as_cells(void)
 		/*
 		*  save data for saving solutions
 		*/
-		memcpy(&save_data, &save, sizeof(struct save));
+		// memcpy(&save_data, &save, sizeof(class save));
+		save_data = save;
 		/* 
 		*Copy everything to -2
 		*/
@@ -825,7 +834,8 @@ run_as_cells(void)
 		/*
 		*   save end of reaction
 		*/
-		memcpy(&save, &save_data, sizeof(struct save));
+		// memcpy(&save, &save_data, sizeof(class save));
+		save = save_data;
 		if (use.Get_kinetics_in() == TRUE)
 		{
 			Utilities::Rxn_copy(Rxn_kinetics_map, -2, use.Get_n_kinetics_user());
diff --git a/SS.cxx b/SS.cxx
index 2ed2edc6..bee411af 100644
--- a/SS.cxx
+++ b/SS.cxx
@@ -13,7 +13,13 @@
 #include "Dictionary.h"
 #include "phqalloc.h"
 
-
+#if defined(PHREEQCI_GUI)
+#ifdef _DEBUG
+#define new DEBUG_NEW
+#undef THIS_FILE
+static char THIS_FILE[] = __FILE__;
+#endif
+#endif
 
 //////////////////////////////////////////////////////////////////////
 // Construction/Destruction
@@ -49,35 +55,6 @@ cxxSS::~cxxSS()
 {
 }
 
-#ifdef SKIP
-void
-cxxSS::dump_xml(std::ostream & s_oss, unsigned int indent) const const
-{
-	unsigned int i;
-	s_oss.precision(DBL_DIG - 1);
-	std::string indent0(""), indent1(""), indent2("");
-	for (i = 0; i < indent; ++i)
-		indent0.append(Utilities::INDENT);
-	for (i = 0; i < indent + 1; ++i)
-		indent1.append(Utilities::INDENT);
-	for (i = 0; i < indent + 2; ++i)
-		indent2.append(Utilities::INDENT);
-
-	// S_S element and attributes
-
-	s_oss << indent0 << "name=\"" << this->name << "\"" << "\n";
-	s_oss << indent0 << "add_formula=\"" << this->
-		add_formula << "\"" << "\n";
-	s_oss << indent0 << "si=\"" << this->si << "\"" << "\n";
-	s_oss << indent0 << "moles=\"" << this->moles << "\"" << "\n";
-	s_oss << indent0 << "delta=\"" << this->delta << "\"" << "\n";
-	s_oss << indent0 << "initial_moles=\"" << this->
-		initial_moles << "\"" << "\n";
-	s_oss << indent0 << "dissolve_only=\"" << this->
-		dissolve_only << "\"" << "\n";
-
-}
-#endif
 void
 cxxSS::dump_raw(std::ostream & s_oss, unsigned int indent) const
 {
@@ -450,7 +427,7 @@ cxxSS::totalize(Phreeqc * phreeqc_ptr)
 	// component structures
 	for (size_t i = 0; i < this->ss_comps.size(); i++)
 	{
-		struct phase *phase_ptr;
+		class phase *phase_ptr;
 		int l;
 		phase_ptr = phreeqc_ptr-> phase_bsearch(ss_comps[i].Get_name().c_str(), &l, FALSE);
 		if (phase_ptr != NULL)
@@ -580,7 +557,7 @@ cxxSS::Deserialize(Dictionary & dictionary, std::vector < int >&ints,
 		this->ss_comps.clear();
 		for (int i = 0; i < count; i++)
 		{
-			cxxSScomp ssc;
+			cxxSScomp ssc(this->io);
 			ssc.Deserialize(dictionary, ints, doubles, ii, dd);
 			this->ss_comps.push_back(ssc);
 		}
@@ -629,4 +606,4 @@ const std::vector< std::string >::value_type temp_vopts[] = {
 	std::vector< std::string >::value_type("totals"),       //16
 	std::vector< std::string >::value_type("dn")            //17
 };									   
-const std::vector< std::string > cxxSS::vopts(temp_vopts, temp_vopts + sizeof temp_vopts / sizeof temp_vopts[0]);	
\ No newline at end of file
+const std::vector< std::string > cxxSS::vopts(temp_vopts, temp_vopts + sizeof temp_vopts / sizeof temp_vopts[0]);	
diff --git a/SSassemblage.cxx b/SSassemblage.cxx
index 471127bb..6a0be268 100644
--- a/SSassemblage.cxx
+++ b/SSassemblage.cxx
@@ -16,6 +16,13 @@
 #include "phqalloc.h"
 #include "Dictionary.h"
 
+#if defined(PHREEQCI_GUI)
+#ifdef _DEBUG
+#define new DEBUG_NEW
+#undef THIS_FILE
+static char THIS_FILE[] = __FILE__;
+#endif
+#endif
 
 //////////////////////////////////////////////////////////////////////
 // Construction/Destruction
@@ -57,37 +64,6 @@ cxxSSassemblage::~cxxSSassemblage()
 {
 }
 
-#ifdef SKIP
-void
-cxxSSassemblage::dump_xml(std::ostream & s_oss, unsigned int indent) const const
-{
-	unsigned int i;
-	s_oss.precision(DBL_DIG - 1);
-	std::string indent0(""), indent1(""), indent2("");
-	for (i = 0; i < indent; ++i)
-		indent0.append(Utilities::INDENT);
-	for (i = 0; i < indent + 1; ++i)
-		indent1.append(Utilities::INDENT);
-	for (i = 0; i < indent + 2; ++i)
-		indent2.append(Utilities::INDENT);
-
-	// SSassemblage element and attributes
-	s_oss << indent0;
-	s_oss << "<EQUILIBRIUM_PHASES " << "\n";
-
-	// eltList
-	this->eltList.dump_xml(s_oss, indent + 1);
-
-	// SSs
-	s_oss << indent1;
-	s_oss << "<pure_phases " << "\n";
-	for (std::list < cxxSS >::const_iterator it =
-		 SSs.begin(); it != SSs.end(); ++it)
-	{
-		it->dump_xml(s_oss, indent + 2);
-	}
-}
-#endif
 void
 cxxSSassemblage::dump_raw(std::ostream & s_oss, unsigned int indent, int *n_out) const
 {
@@ -319,7 +295,7 @@ cxxSSassemblage::Deserialize(Dictionary & dictionary, std::vector < int >&ints,
 		this->SSs.clear();
 		for (int n = 0; n < count; n++)
 		{
-			cxxSS ssc;
+			cxxSS ssc(this->io);
 			ssc.Deserialize(dictionary, ints, doubles, ii, dd);
 			std::string str(ssc.Get_name());
 			this->SSs[str] = ssc;
diff --git a/SScomp.cxx b/SScomp.cxx
index a750a627..5b7b136f 100644
--- a/SScomp.cxx
+++ b/SScomp.cxx
@@ -13,6 +13,14 @@
 #include "phqalloc.h"
 #include "Dictionary.h"
 
+#if defined(PHREEQCI_GUI)
+#ifdef _DEBUG
+#define new DEBUG_NEW
+#undef THIS_FILE
+static char THIS_FILE[] = __FILE__;
+#endif
+#endif
+
 //////////////////////////////////////////////////////////////////////
 // Construction/Destruction
 //////////////////////////////////////////////////////////////////////
@@ -36,26 +44,6 @@ PHRQ_base(io)
 	dnc = 0; 
 	dnb = 0;
 }
-#ifdef SKIP
-cxxSScomp::cxxSScomp(struct pure_phase * pure_phase_ptr, PHRQ_io *io)
-:
-PHRQ_base(io)
-	//
-	// constructor for cxxSScomp from struct pure_phase
-	//
-{
-	this->Set_name(pure_phase_ptr->name);
-	this->Set_add_formula(pure_phase_ptr->add_formula);
-	si = pure_phase_ptr->si;
-	si_org = pure_phase_ptr->si_org;
-	moles = pure_phase_ptr->moles;
-	delta = pure_phase_ptr->delta;
-	initial_moles = pure_phase_ptr->initial_moles;
-	force_equality = (pure_phase_ptr->force_equality == TRUE);
-	dissolve_only = (pure_phase_ptr->dissolve_only == TRUE);
-	precipitate_only = (pure_phase_ptr->precipitate_only == TRUE);
-}
-#endif
 cxxSScomp::~cxxSScomp()
 {
 }
@@ -248,29 +236,6 @@ cxxSScomp::read_raw(CParser & parser, bool check)
 	}
 }
 
-#ifdef SKIP
-void
-cxxSScomp::totalize(Phreeqc * phreeqc_ptr)
-{
-	this->totals.clear();
-	// component structures
-	if (this->add_formula.size() != 0)
-		return;
-	struct phase *phase_ptr;
-	int l;
-	phase_ptr = phreeqc_ptr-> phase_bsearch(this->name.c_str(), &l, FALSE);
-	if (phase_ptr != NULL)
-	{
-		cxxNameDouble phase_formula(phase_ptr->next_elt);
-		this->totals.add_extensive(phase_formula, this->moles);
-	}
-	else
-	{
-		assert(false);
-	}
-	return;
-}
-#endif
 void
 cxxSScomp::multiply(LDBLE extensive)
 {
@@ -329,4 +294,4 @@ const std::vector< std::string >::value_type temp_vopts[] = {
 	std::vector< std::string >::value_type("dnc"),	            // 9
 	std::vector< std::string >::value_type("dnb") 	            // 10
 };									   
-const std::vector< std::string > cxxSScomp::vopts(temp_vopts, temp_vopts + sizeof temp_vopts / sizeof temp_vopts[0]);	
\ No newline at end of file
+const std::vector< std::string > cxxSScomp::vopts(temp_vopts, temp_vopts + sizeof temp_vopts / sizeof temp_vopts[0]);	
diff --git a/SelectedOutput.cpp b/SelectedOutput.cpp
index 63937185..f28b3930 100644
--- a/SelectedOutput.cpp
+++ b/SelectedOutput.cpp
@@ -1,5 +1,13 @@
 #include "SelectedOutput.h"
 
+#if defined(PHREEQCI_GUI)
+#ifdef _DEBUG
+#define new DEBUG_NEW
+#undef THIS_FILE
+static char THIS_FILE[] = __FILE__;
+#endif
+#endif
+
 SelectedOutput::SelectedOutput(int n, PHRQ_io *io)
 :	cxxNumKeyword(io)
 {
@@ -38,6 +46,7 @@ SelectedOutput::SelectedOutput(int n, PHRQ_io *io)
 	this->water            = false;
 	this->charge_balance   = false;
 	this->percent_error    = false;
+	this->new_line         = true;
 
 	// as-is set flags
 	//
@@ -62,6 +71,7 @@ SelectedOutput::SelectedOutput(int n, PHRQ_io *io)
 	this->set_water          = false;
 	this->set_charge_balance = false;
 	this->set_percent_error  = false;
+	this->set_new_line       = false;
 }
 
 SelectedOutput::~SelectedOutput(void)
diff --git a/SelectedOutput.h b/SelectedOutput.h
index 39a8bac0..0ea5c575 100644
--- a/SelectedOutput.h
+++ b/SelectedOutput.h
@@ -82,6 +82,7 @@ public:
 	inline bool Get_water(void)const                                  {return this->water;}
 	inline bool Get_charge_balance(void)const                         {return this->charge_balance;}
 	inline bool Get_percent_error(void)const                          {return this->percent_error;}
+	inline bool Get_new_line(void)const                               {return this->new_line; }
 
 	// as-is setters
 	inline void Set_user_punch(bool tf)                               {this->user_punch = tf;              this->set_user_punch = true;}
@@ -105,6 +106,7 @@ public:
 	inline void Set_water(bool tf)                                    {this->water = tf;                   this->set_water = true;}
 	inline void Set_charge_balance(bool tf)                           {this->charge_balance = tf;          this->set_charge_balance = true;}
 	inline void Set_percent_error(bool tf)                            {this->percent_error = tf;           this->set_percent_error = true;}
+	inline void Set_new_line(bool tf)                                 {this->new_line = tf;                this->set_new_line = true;}
 
 	// set flag getters
 	inline bool was_set_user_punch()const                             {return this->set_user_punch;}
@@ -128,7 +130,8 @@ public:
 	inline bool was_set_water()const                                  {return this->set_water;}
 	inline bool was_set_charge_balance()const                         {return this->set_charge_balance;}
 	inline bool was_set_percent_error()const                          {return this->set_percent_error;}
-	
+	inline bool was_set_new_line()const                               {return this->set_new_line;}
+
 protected:
 
 	// vectors
@@ -177,6 +180,7 @@ protected:
 	bool water;
 	bool charge_balance;
 	bool percent_error;
+	bool new_line;
 
 	// as-is set flags
 	bool set_user_punch;
@@ -200,5 +204,6 @@ protected:
 	bool set_water;
 	bool set_charge_balance;
 	bool set_percent_error;
+	bool set_new_line;
 };
 #endif // !defined(SELECTEDOUTPUT_H_INCLUDED)
diff --git a/Serializer.cxx b/Serializer.cxx
index 4b67baeb..b4ebab76 100644
--- a/Serializer.cxx
+++ b/Serializer.cxx
@@ -9,6 +9,15 @@
 #include "PPassemblage.h"
 #include "SSassemblage.h"
 #include "Surface.h"
+
+#if defined(PHREEQCI_GUI)
+#ifdef _DEBUG
+#define new DEBUG_NEW
+#undef THIS_FILE
+static char THIS_FILE[] = __FILE__;
+#endif
+#endif
+
 Serializer::Serializer(PHRQ_io *io)
 	: PHRQ_base(io)
 {
@@ -133,7 +142,7 @@ Serializer::Deserialize(Phreeqc &phreeqc_ref, Dictionary &dictionary, std::vecto
 			break;
 		case PT_GASPHASE:
 			{
-				cxxGasPhase entity;
+				cxxGasPhase entity(phreeqc_ref.Get_phrq_io());
 				entity.Deserialize(dictionary, ints, doubles, ii, dd);
 				int n_user = entity.Get_n_user();
 				phreeqc_ref.Get_Rxn_gas_phase_map()[n_user] = entity;
@@ -141,7 +150,7 @@ Serializer::Deserialize(Phreeqc &phreeqc_ref, Dictionary &dictionary, std::vecto
 			break;
 		case PT_KINETICS:	
 			{
-				cxxKinetics entity;
+				cxxKinetics entity(phreeqc_ref.Get_phrq_io());
 				entity.Deserialize(dictionary, ints, doubles, ii, dd);
 				int n_user = entity.Get_n_user();
 				phreeqc_ref.Get_Rxn_kinetics_map()[n_user] = entity;
@@ -158,7 +167,7 @@ Serializer::Deserialize(Phreeqc &phreeqc_ref, Dictionary &dictionary, std::vecto
 			break;
 		case PT_SSASSEMBLAGE:	
 			{
-				cxxSSassemblage entity;
+				cxxSSassemblage entity(phreeqc_ref.Get_phrq_io());
 				entity.Deserialize(dictionary, ints, doubles, ii, dd);
 				int n_user = entity.Get_n_user();
 				phreeqc_ref.Get_Rxn_ss_assemblage_map()[n_user] = entity;
diff --git a/Serializer.h b/Serializer.h
index 80c285d8..f468dd47 100644
--- a/Serializer.h
+++ b/Serializer.h
@@ -39,4 +39,4 @@ protected:
 	//std::string words_string;
 	Dictionary dictionary;
 };
-#endif // !defined(SERIALIZER_H_INCLUDED)
\ No newline at end of file
+#endif // !defined(SERIALIZER_H_INCLUDED)
diff --git a/Solution.cxx b/Solution.cxx
index 3500128d..cb2d2941 100644
--- a/Solution.cxx
+++ b/Solution.cxx
@@ -15,6 +15,13 @@
 #include "phqalloc.h"
 #include "Dictionary.h"
 
+#if defined(PHREEQCI_GUI)
+#ifdef _DEBUG
+#define new DEBUG_NEW
+#undef THIS_FILE
+static char THIS_FILE[] = __FILE__;
+#endif
+#endif
 
 //////////////////////////////////////////////////////////////////////
 // Construction/Destruction
@@ -83,6 +90,7 @@ cxxSolution::operator =(const cxxSolution &rhs)
 		this->isotopes                   = rhs.isotopes;
 		this->species_map                = rhs.species_map;
 		this->log_gamma_map              = rhs.log_gamma_map;
+		this->log_molalities_map         = rhs.log_molalities_map;
 		if (this->initial_data)
 			delete initial_data;
 		if (rhs.initial_data != NULL)
@@ -106,6 +114,17 @@ cxxSolution::cxxSolution(std::map < int, cxxSolution > &solutions,
 	this->n_user = this->n_user_end = l_n_user;
 	this->new_def = false;
 	this->ah2o = 0;
+	// potV is an external variable, imposed in a given solution, not mixed.
+	std::map < int, cxxSolution >::const_iterator sol = solutions.find(mix.Get_n_user());
+	const cxxSolution *cxxsoln_ptr1;
+	if (sol != solutions.end())
+	{
+		cxxsoln_ptr1 = &(sol->second);
+		if (cxxsoln_ptr1->new_def)
+			this->potV = 0.0;
+		else
+			this->potV = cxxsoln_ptr1->potV;
+	}
 //
 //   Mix solutions
 //
@@ -113,8 +132,7 @@ cxxSolution::cxxSolution(std::map < int, cxxSolution > &solutions,
 	std::map < int, LDBLE >::const_iterator it;
 	for (it = mixcomps.begin(); it != mixcomps.end(); it++)
 	{
-		std::map < int, cxxSolution >::const_iterator sol =
-			solutions.find(it->first);
+		sol = solutions.find(it->first);
 		if (sol == solutions.end())
 		{
 			std::ostringstream msg;
@@ -123,7 +141,7 @@ cxxSolution::cxxSolution(std::map < int, cxxSolution > &solutions,
 		}
 		else
 		{
-			const cxxSolution *cxxsoln_ptr1 = &(sol->second);
+			cxxsoln_ptr1 = &(sol->second);
 			this->add(*cxxsoln_ptr1, it->second);
 		}
 	}
@@ -327,6 +345,19 @@ cxxSolution::dump_raw(std::ostream & s_oss, unsigned int indent, int *n_out) con
 			s_oss << it->first << " " << it->second << "\n";
 		}
 	}
+
+	// log_molalities_map
+	if (log_molalities_map.size() > 0)
+	{
+		s_oss << indent1;
+		s_oss << "-log_molalities_map" << "\n";
+		std::map<int, double>::const_iterator it = this->log_molalities_map.begin();
+		for (; it != log_molalities_map.end(); it++)
+		{
+			s_oss << indent2;
+			s_oss << it->first << " " << it->second << "\n";
+		}
+	}
 	return;
 }
 
@@ -1013,7 +1044,32 @@ cxxSolution::read_raw(CParser & parser, bool check)
 			}
 			opt_save = CParser::OPT_DEFAULT;
 			break;
-			
+		case 27:				// log_molalities_map
+		{
+			int s_num;
+			if (parser.peek_token() != CParser::TT_EMPTY)
+			{
+				if (!(parser.get_iss() >> s_num))
+				{
+					parser.incr_input_error();
+					parser.error_msg("Expected integer for species number.",
+						PHRQ_io::OT_CONTINUE);
+				}
+				else
+				{
+					double d;
+					if (!(parser.get_iss() >> d))
+					{
+						parser.incr_input_error();
+						parser.error_msg("Expected double for species molality.",
+							PHRQ_io::OT_CONTINUE);
+					}
+					this->log_molalities_map[s_num] = d;
+				}
+			}
+			opt_save = 27;
+		}
+		break;
 		}
 		if (opt == CParser::OPT_EOF || opt == CParser::OPT_KEYWORD)
 			break;
@@ -1128,7 +1184,7 @@ cxxSolution::Update(LDBLE h_tot, LDBLE o_tot, LDBLE charge, const cxxNameDouble
 	cxxNameDouble::iterator it;
 	for (it = this->totals.begin(); it != this->totals.end(); it++)
 	{
-		if (it->second < 1e-18)
+		if (it->second < 1e-25)
 		{
 			it->second = 0.0;
 		}
@@ -1297,44 +1353,6 @@ cxxSolution::Update(const cxxNameDouble &const_nd)
 	// update totals
 	this->totals = simple_new;
 }
-#ifdef SKIP
-void
-cxxSolution::Update(const cxxNameDouble &const_nd)
-{
-	// const_nd is updated totals
-	cxxNameDouble simple_original_totals = this->totals.Simplify_redox();
-	cxxNameDouble original_activities(this->master_activity);
-
-	this->master_activity.clear();
-
-	// Update activities
-	if (original_activities.size() > 0)
-	{
-		cxxNameDouble nd = const_nd;
-		cxxNameDouble simple_this_totals = nd.Simplify_redox();
-		cxxNameDouble::iterator it = simple_original_totals.begin();
-		for ( ; it != simple_original_totals.end(); it++)
-		{
-			cxxNameDouble::iterator jit = simple_this_totals.find(it->first);
-			if (jit != simple_this_totals.end())
-			{
-				if (it->second != 0)
-				{
-					LDBLE f = jit->second / it->second;
-					if (f != 1)
-					{
-						original_activities.Multiply_activities_redox(it->first, f);
-					}
-				}
-			}
-		}
-		original_activities.merge_redox(this->master_activity);
-		this->master_activity = original_activities;
-	}
-
-	return;
-}
-#endif
 void
 cxxSolution::zero()
 {
@@ -1380,7 +1398,7 @@ cxxSolution::add(const cxxSolution & addee, LDBLE extensive)
 	this->cb += addee.cb * extensive;
 	this->density = f1 * this->density + f2 * addee.density;
 	this->patm = f1 * this->patm + f2 * addee.patm;
-	this->potV = f1 * this->potV + f2 * addee.potV;
+	// this->potV = f1 * this->potV + f2 * addee.potV; // appt
 	this->mass_water += addee.mass_water * extensive;
 	this->soln_vol += addee.soln_vol * extensive;
 	this->total_alkalinity += addee.total_alkalinity * extensive;
@@ -1415,6 +1433,19 @@ cxxSolution::add(const cxxSolution & addee, LDBLE extensive)
 				this->log_gamma_map[git->first] = git->second;
 			}
 		}
+		// Add molalities
+		std::map<int, double>::const_iterator mit = addee.log_molalities_map.begin();
+		for (; mit != addee.log_molalities_map.end(); mit++)
+		{
+			if (this->log_molalities_map.find(mit->first) != this->log_molalities_map.end())
+			{
+				this->log_molalities_map[mit->first] = this->log_molalities_map[mit->first] * f1 + mit->second * f2;
+			}
+			else
+			{
+				this->log_molalities_map[mit->first] = mit->second;
+			}
+		}
 	}
 }
 
@@ -1449,31 +1480,6 @@ cxxSolution::Get_total(const char *string) const
 		return (it->second);
 	}
 }
-#ifdef SKIP
-LDBLE
-cxxSolution::Get_total_element(const char *string) const
-{
-	cxxNameDouble::const_iterator it;
-	LDBLE d = 0.0;
-	for (it = this->totals.begin(); it != this->totals.end(); ++it)
-	{
-		// C++ way to do it
-		std::string ename(string);
-		std::string current_ename(it->first);
-		std::basic_string < char >::size_type indexCh;
-		indexCh = current_ename.find("(");
-		if (indexCh != std::string::npos)
-		{
-			current_ename = current_ename.substr(0, indexCh);
-		}
-		if (current_ename == ename)
-		{
-			d += it->second;
-		}
-	}
-	return (d);
-}
-#endif
 
 void
 cxxSolution::Set_total(char *string, LDBLE d)
@@ -1618,6 +1624,18 @@ cxxSolution::Serialize(Dictionary & dictionary, std::vector < int >&ints,
 			doubles.push_back(it->second);
 		}
 	}
+	/*
+	 *  log_molalities_map
+	 */
+	ints.push_back((int)log_molalities_map.size());
+	{
+		std::map < int, double >::iterator it;
+		for (it = log_molalities_map.begin(); it != log_molalities_map.end(); it++)
+		{
+			ints.push_back(it->first);
+			doubles.push_back(it->second);
+		}
+	}
 }
 
 /* ---------------------------------------------------------------------- */
@@ -1692,6 +1710,17 @@ cxxSolution::Deserialize(Dictionary & dictionary, std::vector < int >&ints, std:
 			log_gamma_map[ints[ii++]] = doubles[dd++];
 		}
 	}
+	/*
+	 *  log_molalities_map
+	 */
+	{
+		log_molalities_map.clear();
+		int n = ints[ii++];
+		for (int i = 0; i < n; i++)
+		{
+			log_molalities_map[ints[ii++]] = doubles[dd++];
+		}
+	}
 }
 
 
@@ -1722,6 +1751,7 @@ const std::vector< std::string >::value_type temp_vopts[] = {
 	std::vector< std::string >::value_type("soln_vol"),	                            // 23
 	std::vector< std::string >::value_type("species_map"), 	                        // 24
 	std::vector< std::string >::value_type("log_gamma_map"), 	                    // 25
-	std::vector< std::string >::value_type("potential") 	                        // 26
+	std::vector< std::string >::value_type("potential"), 	                        // 26
+	std::vector< std::string >::value_type("log_molalities_map")                    // 27
 };									   
-const std::vector< std::string > cxxSolution::vopts(temp_vopts, temp_vopts + sizeof temp_vopts / sizeof temp_vopts[0]);	
\ No newline at end of file
+const std::vector< std::string > cxxSolution::vopts(temp_vopts, temp_vopts + sizeof temp_vopts / sizeof temp_vopts[0]);	
diff --git a/Solution.h b/Solution.h
index 1ab18654..cecabe78 100644
--- a/Solution.h
+++ b/Solution.h
@@ -66,6 +66,7 @@ class cxxSolution:public cxxNumKeyword
 	cxxNameDouble & Get_species_gamma(void)             {return this->species_gamma;}
 	std::map<int, double> & Get_species_map(void)       {return this->species_map;}
 	std::map<int, double> & Get_log_gamma_map(void)     {return this->log_gamma_map;}
+	std::map<int, double>& Get_log_molalities_map(void) { return this->log_molalities_map; }
 	std::map < std::string, cxxSolutionIsotope > & Get_isotopes(void)             {return this->isotopes;}	
 	const std::map < std::string, cxxSolutionIsotope > & Get_isotopes(void)const  {return this->isotopes;}	
 	void Set_isotopes(const std::map < std::string, cxxSolutionIsotope > &iso ) {this->isotopes = iso;}	
@@ -141,6 +142,7 @@ class cxxSolution:public cxxNumKeyword
 	const static std::vector < std::string > vopts;
 	std::map<int, double> species_map;
 	std::map<int, double> log_gamma_map;
+	std::map<int, double> log_molalities_map;
 };
 
 #endif // !defined(SOLUTION_H_INCLUDED)
diff --git a/SolutionIsotope.cxx b/SolutionIsotope.cxx
index d37c90c7..78d832a5 100644
--- a/SolutionIsotope.cxx
+++ b/SolutionIsotope.cxx
@@ -10,6 +10,14 @@
 #include "phqalloc.h"
 #include "Dictionary.h"
 
+#if defined(PHREEQCI_GUI)
+#ifdef _DEBUG
+#define new DEBUG_NEW
+#undef THIS_FILE
+static char THIS_FILE[] = __FILE__;
+#endif
+#endif
+
 cxxSolutionIsotope::cxxSolutionIsotope(PHRQ_io *io)
 :
 PHRQ_base(io),
diff --git a/SolutionIsotope.h b/SolutionIsotope.h
index 231fe0ab..13fdd041 100644
--- a/SolutionIsotope.h
+++ b/SolutionIsotope.h
@@ -11,7 +11,7 @@ class cxxSolutionIsotope: public PHRQ_base
 {
   public:
 	cxxSolutionIsotope(PHRQ_io *io=NULL);
-	cxxSolutionIsotope(struct isotope *isotope_ptr, PHRQ_io *io=NULL);
+	cxxSolutionIsotope(class isotope *isotope_ptr, PHRQ_io *io=NULL);
 	virtual ~cxxSolutionIsotope(void);
 
 	void dump_xml(std::ostream & os, unsigned int indent) const;
diff --git a/StorageBin.cxx b/StorageBin.cxx
index efe3ffb2..25665a03 100644
--- a/StorageBin.cxx
+++ b/StorageBin.cxx
@@ -28,6 +28,13 @@
 #include "phqalloc.h"
 #include "Use.h"
 
+#if defined(PHREEQCI_GUI)
+#ifdef _DEBUG
+#define new DEBUG_NEW
+#undef THIS_FILE
+static char THIS_FILE[] = __FILE__;
+#endif
+#endif
 
 //////////////////////////////////////////////////////////////////////
 // Construction/Destruction
@@ -186,6 +193,155 @@ cxxStorageBin::Add(cxxStorageBin &src, int n)
 	}
 }
 void
+cxxStorageBin::Add_uz(cxxStorageBin &uzbin)
+{
+	cxxMix mx;
+	mx.Add(0, 1.0);
+	mx.Add(1, 1.0);
+
+	// Solution
+
+	// Exchange
+	{
+		std::map<int, cxxExchange>::iterator it_uz = uzbin.Get_Exchangers().begin();
+		std::map<int, cxxExchange> temp_map;
+		for (; it_uz != uzbin.Get_Exchangers().end(); it_uz++)
+		{
+			int n_user = it_uz->second.Get_n_user();
+			std::map < int, cxxExchange >::iterator it_sz = this->Exchangers.find(n_user);
+			if (it_sz == this->Exchangers.end())
+			{
+				this->Exchangers[n_user] = it_uz->second;
+			}
+			else
+			{
+				temp_map[0] = it_uz->second;
+				temp_map[1] = it_sz->second;
+				cxxExchange temp_entity(temp_map, mx, n_user);
+				this->Exchangers[n_user] = temp_entity;
+			}
+		}
+	}
+
+	// gas_phase
+	{
+		std::map<int, cxxGasPhase>::iterator it_uz = uzbin.Get_GasPhases().begin();
+		std::map<int, cxxGasPhase> temp_map;
+		for (; it_uz != uzbin.Get_GasPhases().end(); it_uz++)
+		{
+			int n_user = it_uz->second.Get_n_user();
+			std::map < int, cxxGasPhase >::iterator it_sz = this->GasPhases.find(n_user);
+			if (it_sz == this->GasPhases.end())
+			{
+				this->GasPhases[n_user] = it_uz->second;
+			}
+			else
+			{
+				temp_map[0] = it_uz->second;
+				temp_map[1] = it_sz->second;
+				cxxGasPhase temp_entity(temp_map, mx, n_user);
+				this->GasPhases[n_user] = temp_entity;
+			}
+		}
+	}
+
+	// kinetics
+	{
+		std::map<int, cxxKinetics>::iterator it_uz = uzbin.Get_Kinetics().begin();
+		std::map<int, cxxKinetics> temp_map;
+		for (; it_uz != uzbin.Get_Kinetics().end(); it_uz++)
+		{
+			int n_user = it_uz->second.Get_n_user();
+			std::map < int, cxxKinetics >::iterator it_sz = this->Kinetics.find(n_user);
+			if (it_sz == this->Kinetics.end())
+			{
+				this->Kinetics[n_user] = it_uz->second;
+			}
+			else
+			{
+				temp_map[0] = it_uz->second;
+				temp_map[1] = it_sz->second;
+				cxxKinetics temp_entity(temp_map, mx, n_user);
+				this->Kinetics[n_user] = temp_entity;
+			}
+		}
+	}
+
+	// pp_assemblage
+	{
+		std::map<int, cxxPPassemblage>::iterator it_uz = uzbin.Get_PPassemblages().begin();
+		std::map<int, cxxPPassemblage> temp_map;
+		for (; it_uz != uzbin.Get_PPassemblages().end(); it_uz++)
+		{
+			int n_user = it_uz->second.Get_n_user();
+			std::map < int, cxxPPassemblage >::iterator it_sz = this->PPassemblages.find(n_user);
+			if (it_sz == this->PPassemblages.end())
+			{
+				this->PPassemblages[n_user] = it_uz->second;
+			}
+			else
+			{
+				temp_map[0] = it_uz->second;
+				temp_map[1] = it_sz->second;
+				cxxPPassemblage temp_entity(temp_map, mx, n_user);
+				this->PPassemblages[n_user] = temp_entity;
+			}
+		}
+	}
+
+	// ss_assemblage
+	{
+		std::map<int, cxxSSassemblage>::iterator it_uz = uzbin.Get_SSassemblages().begin();
+		std::map<int, cxxSSassemblage> temp_map;
+		for (; it_uz != uzbin.Get_SSassemblages().end(); it_uz++)
+		{
+			int n_user = it_uz->second.Get_n_user();
+			std::map < int, cxxSSassemblage >::iterator it_sz = this->SSassemblages.find(n_user);
+			if (it_sz == this->SSassemblages.end())
+			{
+				this->SSassemblages[n_user] = it_uz->second;
+			}
+			else
+			{
+				temp_map[0] = it_uz->second;
+				temp_map[1] = it_sz->second;
+				cxxSSassemblage temp_entity(temp_map, mx, n_user);
+				this->SSassemblages[n_user] = temp_entity;
+			}
+		}
+	}
+
+	// surface
+	{
+		std::map<int, cxxSurface>::iterator it_uz = uzbin.Get_Surfaces().begin();
+		std::map<int, cxxSurface> temp_map;
+		for (; it_uz != uzbin.Get_Surfaces().end(); it_uz++)
+		{
+			int n_user = it_uz->second.Get_n_user();
+			std::map < int, cxxSurface >::iterator it_sz = this->Surfaces.find(n_user);
+			if (it_sz == this->Surfaces.end())
+			{
+				this->Surfaces[n_user] = it_uz->second;
+			}
+			else
+			{
+				temp_map[0] = it_uz->second;
+				temp_map[1] = it_sz->second;
+				cxxSurface temp_entity(temp_map, mx, n_user);
+				this->Surfaces[n_user] = temp_entity;
+			}
+		}
+	}
+
+	// mix
+
+	// reaction
+
+	// reaction temperature
+
+	// reaction pressure
+}
+void
 cxxStorageBin::Copy(int destination, int source)
 {
 	if (destination == source)
@@ -653,41 +809,6 @@ cxxStorageBin::Get_Pressures()
 {
 	return this->Pressures;
 }
-#ifdef SKIP
-void
-cxxStorageBin::dump_xml(std::ostream & s_oss, unsigned int indent) const const
-{
-	unsigned int i;
-	s_oss.precision(DBL_DIG - 1);
-	std::string indent0(""), indent1(""), indent2("");
-	for (i = 0; i < indent; ++i)
-		indent0.append(Utilities::INDENT);
-	for (i = 0; i < indent + 1; ++i)
-		indent1.append(Utilities::INDENT);
-	for (i = 0; i < indent + 2; ++i)
-		indent2.append(Utilities::INDENT);
-
-	// StorageBin element and attributes
-	s_oss << indent0;
-	s_oss << "<mix " << "\n";
-
-	s_oss << indent1;
-	s_oss << "pitzer_mix_gammas=\"" << this->
-		pitzer_mix_gammas << "\"" << "\n";
-
-	// components
-	s_oss << indent1;
-	s_oss << "<component " << "\n";
-	for (std::list < cxxStorageBinComp >::const_iterator it =
-		 mixComps.begin(); it != mixComps.end(); ++it)
-	{
-		it->dump_xml(s_oss, indent + 2);
-	}
-
-	return;
-}
-#endif
-
 void
 cxxStorageBin::dump_raw(std::ostream & s_oss, unsigned int indent) const
 {
@@ -793,6 +914,43 @@ cxxStorageBin::dump_raw(std::ostream & s_oss, int n, unsigned int indent, int *n
 	}
 }
 
+void
+cxxStorageBin::dump_raw_range(std::ostream & s_oss, int start, int end, unsigned int indent) const
+{
+	// Dump all data
+	s_oss.precision(DBL_DIG - 1);
+
+	// Solutions
+	Utilities::Rxn_dump_raw_range(Solutions, s_oss, start, end, indent);
+
+	// Exchange
+	Utilities::Rxn_dump_raw_range(Exchangers, s_oss, start, end, indent);
+
+	// Gas Phases
+	Utilities::Rxn_dump_raw_range(GasPhases, s_oss, start, end, indent);
+
+	// Kinetics
+	Utilities::Rxn_dump_raw_range(Kinetics, s_oss, start, end, indent);
+
+	// PPassemblage
+	Utilities::Rxn_dump_raw_range(PPassemblages, s_oss, start, end, indent);
+
+	// SSassemblage
+	Utilities::Rxn_dump_raw_range(SSassemblages, s_oss, start, end, indent);
+
+	// Surface
+	Utilities::Rxn_dump_raw_range(Surfaces, s_oss, start, end, indent);
+
+	// Mix
+	Utilities::Rxn_dump_raw_range(Mixes, s_oss, start, end, indent);
+
+	// Reactions
+	Utilities::Rxn_dump_raw_range(Reactions, s_oss, start, end, indent);
+
+	// Temperature
+	Utilities::Rxn_dump_raw_range(Temperatures, s_oss, start, end, indent);
+}
+
 void
 cxxStorageBin::read_raw(CParser & parser)
 {
@@ -820,6 +978,11 @@ cxxStorageBin::read_raw(CParser & parser)
 				Solutions[entity.Get_n_user()] = entity;
 			}
 			break;
+		case Keywords::KEY_SOLUTION_MODIFY:
+			{
+				Utilities::SB_read_modify(this->Solutions, parser);
+			}
+			break;
 		case Keywords::KEY_EXCHANGE_RAW:
 			{
 				cxxExchange entity(this->Get_io());
@@ -827,6 +990,11 @@ cxxStorageBin::read_raw(CParser & parser)
 				Exchangers[entity.Get_n_user()] = entity;
 			}
 			break;
+		case Keywords::KEY_EXCHANGE_MODIFY:
+			{
+				Utilities::SB_read_modify(this->Exchangers, parser);
+			}
+			break;
 		case Keywords::KEY_GAS_PHASE_RAW:
 			{
 				cxxGasPhase entity(this->Get_io());
@@ -834,6 +1002,11 @@ cxxStorageBin::read_raw(CParser & parser)
 				GasPhases[entity.Get_n_user()] = entity;
 			}
 			break;
+		case Keywords::KEY_GAS_PHASE_MODIFY:
+			{
+				Utilities::SB_read_modify(this->GasPhases, parser);
+			}
+			break;
 		case Keywords::KEY_KINETICS_RAW:
 			{
 				cxxKinetics entity(this->Get_io());
@@ -841,7 +1014,11 @@ cxxStorageBin::read_raw(CParser & parser)
 				Kinetics[entity.Get_n_user()] = entity;
 			}
 			break;
-
+		case Keywords::KEY_KINETICS_MODIFY:
+			{
+				Utilities::SB_read_modify(this->Kinetics, parser);
+			}
+			break;
 		case Keywords::KEY_EQUILIBRIUM_PHASES_RAW:
 			{
 				cxxPPassemblage entity(this->Get_io());
@@ -849,15 +1026,23 @@ cxxStorageBin::read_raw(CParser & parser)
 				PPassemblages[entity.Get_n_user()] = entity;
 			}
 			break;
-
+		case Keywords::KEY_EQUILIBRIUM_PHASES_MODIFY:
+			{
+				Utilities::SB_read_modify(this->PPassemblages, parser);
+			}
+			break;
 		case Keywords::KEY_SOLID_SOLUTIONS_RAW:
 			{
-				cxxSSassemblage entity;
+				cxxSSassemblage entity(this->Get_io());
 				entity.read_raw(parser);
 				SSassemblages[entity.Get_n_user()] = entity;
 			}
 			break;
-
+		case Keywords::KEY_SOLID_SOLUTIONS_MODIFY:
+			{
+				Utilities::SB_read_modify(this->SSassemblages, parser);
+			}
+			break;
 		case Keywords::KEY_SURFACE_RAW:
 			{
 				cxxSurface entity(this->Get_io());
@@ -865,7 +1050,11 @@ cxxStorageBin::read_raw(CParser & parser)
 				Surfaces[entity.Get_n_user()] = entity;
 			}
 			break;
-
+		case Keywords::KEY_SURFACE_MODIFY:
+			{
+				Utilities::SB_read_modify(this->Surfaces, parser);
+			}
+			break;
 		case Keywords::KEY_REACTION_TEMPERATURE_RAW:
 			{
 				cxxTemperature entity(this->Get_io());
@@ -873,7 +1062,6 @@ cxxStorageBin::read_raw(CParser & parser)
 				Temperatures[entity.Get_n_user()] = entity;
 			}
 			break;
-
 		case Keywords::KEY_REACTION_RAW:
 			{
 				cxxReaction entity;
@@ -881,6 +1069,11 @@ cxxStorageBin::read_raw(CParser & parser)
 				Reactions[entity.Get_n_user()] = entity;
 			}
 			break;
+		case Keywords::KEY_REACTION_MODIFY:
+		{
+			Utilities::SB_read_modify(this->Reactions, parser);
+		}
+		break;
 		case Keywords::KEY_MIX_RAW:
 			{
 				cxxMix entity;
@@ -974,7 +1167,7 @@ cxxStorageBin::read_raw_keyword(CParser & parser)
 
 	case Keywords::KEY_SOLID_SOLUTIONS_RAW:
 		{
-			cxxSSassemblage entity;
+			cxxSSassemblage entity(this->Get_io());
 			entity.read_raw(parser);
 			SSassemblages[entity.Get_n_user()] = entity;
 			entity_number = entity.Get_n_user();
@@ -1097,258 +1290,6 @@ cxxStorageBin::Clear(void)
 	// Pressure
 	this->Pressures.clear();
 }
-#ifdef SKIP
-cxxSolution *
-cxxStorageBin::mix_cxxSolutions(cxxMix & mixmap)
-{
-/*
- *   mixes solutions based on cxxMix structure, returns new solution
- *   return solution must be freed by calling method
- */
-	LDBLE intensive, extensive;
-	cxxSolution *cxxsoln_ptr, *cxxsoln_ptr1;
-/*
- *   Zero out global solution data
- */
-	cxxsoln_ptr = new cxxSolution(0.0);
-/*
- *   Determine sum of mixing fractions
- */
-	extensive = 0.0;
-
-	std::map < int, LDBLE >*mixcomps = mixmap.comps();
-
-	std::map < int, LDBLE >::const_iterator it;
-	for (it = mixcomps->begin(); it != mixcomps->end(); it++)
-	{
-		extensive += it->second;
-	}
-/*
- *   Add solutions 
- */
-	for (it = mixcomps->begin(); it != mixcomps->end(); it++)
-	{
-		cxxsoln_ptr1 = &((this->Solutions.find(it->first))->second);
-		if (cxxsoln_ptr1 == NULL)
-		{
-			error_string = sformatf(
-					"Solution %d not found in mix_cxxSolutions.", it->first);
-			error_msg(error_string, CONTINUE);
-			phreeqc_ptr-> input_error++;
-			return (NULL);
-		}
-		intensive = it->second / extensive;
-		cxxsoln_ptr->add(*cxxsoln_ptr1, intensive, it->second);
-	}
-	return (cxxsoln_ptr);
-}
-#endif
-
-#ifdef SKIP_OR_MOVE_TO_STRUCTURES
-struct system *
-cxxStorageBin::cxxStorageBin2system(Phreeqc * phreeqc_ptr, int n)
-		//
-		// make a system from storagebin
-		//
-{
-	struct system *system_ptr =
-		(struct system *) phreeqc_ptr-> PHRQ_malloc(sizeof(struct system));
-	if (system_ptr == NULL)
-		phreeqc_ptr-> malloc_error();
-
-	// Solutions
-
-	if (this->getSolution(n) != NULL)
-	{
-		//system_ptr->solution = (this->getSolution(n))->cxxSolution2solution(phreeqc_ptr);
-		system_ptr->solution = phreeqc_ptr-> cxxSolution2solution(this->getSolution(n));
-	}
-	else
-	{
-		system_ptr->solution = NULL;
-	}
-
-	// Exchangers
-	if (this->getExchange(n) != NULL)
-	{
-		//system_ptr->exchange = (this->getExchange(n))->cxxExchange2exchange(phreeqc_ptr);
-		system_ptr->exchange = phreeqc_ptr-> cxxExchange2exchange(this->getExchange(n));
-	}
-	else
-	{
-		system_ptr->exchange = NULL;
-	}
-
-	// GasPhases
-	if (this->getGasPhase(n) != NULL)
-	{
-		//system_ptr->gas_phase = (this->getGasPhase(n))->cxxGasPhase2gas_phase(phreeqc_ptr);
-		system_ptr->gas_phase = phreeqc_ptr-> cxxGasPhase2gas_phase(this->getGasPhase(n));
-	}
-	else
-	{
-		system_ptr->gas_phase = NULL;
-	}
-
-	// Kinetics
-	if (this->getKinetics(n) != NULL)
-	{
-		//system_ptr->kinetics = (this->getKinetics(n))->cxxKinetics2kinetics(phreeqc_ptr);
-		system_ptr->kinetics = phreeqc_ptr-> cxxKinetics2kinetics(this->getKinetics(n));
-		
-	}
-	else
-	{
-		system_ptr->kinetics = NULL;
-	}
-
-	// PPassemblages
-	if (this->getPPassemblage(n) != NULL)
-	{
-		//system_ptr->pp_assemblage =
-		//	(this->getPPassemblage(n))->cxxPPassemblage2pp_assemblage(phreeqc_ptr);
-		system_ptr->pp_assemblage =
-			phreeqc_ptr-> cxxPPassemblage2pp_assemblage(this->getPPassemblage(n));
-	}
-	else
-	{
-		system_ptr->pp_assemblage = NULL;
-	}
-
-	// SSassemblages
-	if (this->getSSassemblage(n) != NULL)
-	{
-		//system_ptr->ss_assemblage =
-		//	(this->getSSassemblage(n))->cxxSSassemblage2ss_assemblage(phreeqc_ptr);
-		system_ptr->ss_assemblage =
-			phreeqc_ptr-> cxxSSassemblage2ss_assemblage((this->getSSassemblage(n)));
-	}
-	else
-	{
-		system_ptr->ss_assemblage = NULL;
-	}
-
-	// Surfaces
-	if (this->getSurface(n) != NULL)
-	{
-		//system_ptr->surface = (this->getSurface(n))->cxxSurface2surface(phreeqc_ptr);
-		system_ptr->surface = phreeqc_ptr-> cxxSurface2surface((this->getSurface(n)));
-	}
-	else
-	{
-		system_ptr->surface = NULL;
-	}
-	return system_ptr;
-}
-#endif
-
-#ifdef SKIP
-cxxExchange *
-cxxStorageBin::mix_cxxExchange(cxxMix & mixmap)
-{
-/*
- *   mixes exchangers based on cxxMix structure, returns new exchanger
- *   return exchanger must be freed by calling method
- */
-	cxxExchange *new_exch_ptr, *old_exch_ptr;
-/*
- *   Zero out global solution data
- */
-	new_exch_ptr = new cxxExchange();
-
-	std::map < int, LDBLE >::const_iterator it_mix;
-	std::map < int, LDBLE >*mixcomps = mixmap.comps();
-
-	// Pitzer_exchange_gammas
-	it_mix = mixcomps->begin();
-	old_exch_ptr = &((this->Exchangers.find(it_mix->first))->second);
-	if (old_exch_ptr == NULL)
-	{
-		error_string = sformatf( "Exchange %d not found in mix_cxxExchange.",
-				it_mix->first);
-		error_msg(error_string, CONTINUE);
-		phreeqc_ptr-> input_error++;
-		return (NULL);
-	}
-	new_exch_ptr->set_pitzer_exchange_gammas(old_exch_ptr->
-											 get_pitzer_exchange_gammas());
-/*
- *   Make list of ExchComps
- */
-	std::vector < cxxExchComp > ec_vector;
-	std::vector < LDBLE >f_vector;
-	//
-	// make list of all exchange components and their mix fractions
-	//
-	for (it_mix = mixcomps->begin(); it_mix != mixcomps->end(); it_mix++)
-	{
-		old_exch_ptr = &((this->Exchangers.find(it_mix->first))->second);
-		if (old_exch_ptr == NULL)
-		{
-			error_string = sformatf( "Exchange %d not found in mix_cxxExchange.",
-					it_mix->first);
-			error_msg(error_string, CONTINUE);
-			phreeqc_ptr-> input_error++;
-			return (NULL);
-		}
-		//  Add exchange components to vector ec_vector
-		std::list < cxxExchComp >::const_iterator it_ec;
-		std::list < cxxExchComp > &eclist = old_exch_ptr->get_exchComps();
-		for (it_ec = eclist.begin(); it_ec != eclist.end(); it_ec++)
-		{
-			f_vector.push_back(it_mix->second);
-			//cxxExchComp ec = *it_ec;
-			//ec_vector.push_back(ec);
-			ec_vector.push_back(*it_ec);
-		}
-	}
-	//
-	// Process list to make mixture
-	//
-	char *current_formula = ec_vector.begin()->get_formula();
-	while (current_formula != NULL)
-	{
-
-		std::vector < cxxExchComp > ec_subvector;
-		std::vector < LDBLE >f_subvector;
-		std::vector < cxxExchComp >::iterator it_ec = ec_vector.begin();
-		std::vector < LDBLE >::iterator it_f = f_vector.begin();
-		current_formula = NULL;
-		for (; it_ec != ec_vector.end(); it_ec++)
-		{
-			if (*it_f != 0)
-			{
-				if (current_formula == NULL)
-					current_formula = it_ec->get_formula();
-				if (it_ec->get_formula() == current_formula)
-				{
-					ec_subvector.push_back(*it_ec);
-					f_subvector.push_back(*it_f);
-					*it_f = 0;
-					//ec_vector.erase(it_ec);
-					//f_vector.erase(it_f);
-				}
-			}
-			it_f++;
-		}
-		//
-		//  mix ec_subvector to make
-		// one exchange component
-		//
-		if (current_formula != NULL)
-		{
-			cxxExchComp new_comp(ec_subvector, f_subvector);
-			new_exch_ptr->get_exchComps().push_back(new_comp);
-		}
-	}
-	/*
-	   std::ostringstream oss;
-	   new_exch_ptr->dump_raw(oss, 0);
-	   std::cerr << oss.str();
-	 */
-	return (new_exch_ptr);
-}
-#endif
 
 cxxSystem &
 cxxStorageBin::Get_System(void)
diff --git a/StorageBin.h b/StorageBin.h
index cf83d7f7..1cf5c9c7 100644
--- a/StorageBin.h
+++ b/StorageBin.h
@@ -94,11 +94,13 @@ class cxxStorageBin: public PHRQ_base
 	void dump_raw(std::ostream & s_oss, unsigned int indent) const;
 
 	void dump_raw(std::ostream & s_oss, int i, unsigned int indent, int *n_out=NULL);
+	void dump_raw_range(std::ostream & s_oss, int start, int end, unsigned int indent) const;
 
 	void read_raw(CParser & parser);
 	int read_raw_keyword(CParser & parser);
 
 	void Add(cxxStorageBin &src, int n);
+	void Add_uz(cxxStorageBin &uzbin);
 
 	//cxxSolution *mix_cxxSolutions(cxxMix &mixmap);
 	cxxExchange *mix_cxxExchange(cxxMix & mixmap);
diff --git a/StorageBinList.cpp b/StorageBinList.cpp
index 71a89692..f968a66d 100644
--- a/StorageBinList.cpp
+++ b/StorageBinList.cpp
@@ -2,6 +2,14 @@
 #include "StorageBinList.h"
 #include "Parser.h"
 
+#if defined(PHREEQCI_GUI)
+#ifdef _DEBUG
+#define new DEBUG_NEW
+#undef THIS_FILE
+static char THIS_FILE[] = __FILE__;
+#endif
+#endif
+
 StorageBinListItem::StorageBinListItem(void)
 {
 	this->defined = false;
diff --git a/Surface.cxx b/Surface.cxx
index b2e7ef2f..40c8cc0f 100644
--- a/Surface.cxx
+++ b/Surface.cxx
@@ -12,6 +12,13 @@
 #include "cxxMix.h"
 #include "phqalloc.h"
 
+#if defined(PHREEQCI_GUI)
+#ifdef _DEBUG
+#define new DEBUG_NEW
+#undef THIS_FILE
+static char THIS_FILE[] = __FILE__;
+#endif
+#endif
 
 //////////////////////////////////////////////////////////////////////
 // Construction/Destruction
@@ -24,6 +31,7 @@ cxxSurface::cxxSurface(PHRQ_io *io)
 :	cxxNumKeyword(io)
 {
 	new_def = false;
+	tidied = false;
 	type = DDL;
 	dl_type = NO_DL;
 	sites_units = SITES_ABSOLUTE;
@@ -42,6 +50,7 @@ cxxNumKeyword(io)
 {
 	this->n_user = this->n_user_end = l_n_user;
 	this->new_def = false;
+	this->tidied = true;
 	type = DDL;
 	dl_type = NO_DL;
 	sites_units = SITES_ABSOLUTE;
@@ -94,74 +103,6 @@ cxxSurface::Get_related_rate() const
 	}
 	return (false);
 }
-#ifdef SKIP
-void
-cxxSurface::dump_xml(std::ostream & s_oss, unsigned int indent) const
-{
-	unsigned int i;
-	s_oss.precision(DBL_DIG - 1);
-	std::string indent0(""), indent1(""), indent2("");
-	for (i = 0; i < indent; ++i)
-		indent0.append(Utilities::INDENT);
-	for (i = 0; i < indent + 1; ++i)
-		indent1.append(Utilities::INDENT);
-	for (i = 0; i < indent + 2; ++i)
-		indent2.append(Utilities::INDENT);
-
-	// Surface element and attributes
-	s_oss << indent0;
-	s_oss << "<surface " << "\n";
-
-	s_oss << indent1;
-	s_oss << "surface_type=\"" << this->type << "\"" << "\n";
-
-	s_oss << indent1;
-	s_oss << "dl_type=\"" << this->dl_type << "\"" << "\n";
-
-	s_oss << indent1;
-	s_oss << "sites_units=\"" << this->sites_units << "\"" << "\n";
-
-	s_oss << indent1;
-	s_oss << "only_counter_ions=\"" << this->
-		only_counter_ions << "\"" << "\n";
-
-	s_oss << indent1;
-	s_oss << "thickness=\"" << this->thickness << "\"" << "\n";
-
-	s_oss << indent1;
-	s_oss << "debye_lengths=\"" << this->debye_lengths << "\"" << "\n";
-
-	s_oss << indent1;
-	s_oss << "DDL_viscosity=\"" << this->DDL_viscosity << "\"" << "\n";
-
-	s_oss << indent1;
-	s_oss << "DDL_limit=\"" << this->DDL_limit << "\"" << "\n";
-
-	s_oss << indent1;
-	s_oss << "transport=\"" << this->transport << "\"" << "\n";
-
-	// surface component structures
-	s_oss << indent1;
-	s_oss << "<component " << "\n";
-	{
-		for (std::map < std::string, cxxSurfaceComp >::const_iterator it =
-			 this->surfaceComps.begin(); it != this->surfaceComps.end(); ++it)
-		{
-			(*it).second.dump_xml(s_oss, indent + 2);
-		}
-	}
-	// surface charge structures
-	s_oss << indent1;
-	s_oss << "<charge_component " << "\n";
-	for (std::map < std::string, cxxSurfaceCharge >::const_iterator it =
-		 surface_charges.begin(); it != surface_charges.end(); ++it)
-	{
-		(*it).second.dump_xml(s_oss, indent + 2);
-	}
-
-	return;
-}
-#endif
 void
 cxxSurface::dump_raw(std::ostream & s_oss, unsigned int indent, int *n_out) const
 {
@@ -215,6 +156,8 @@ cxxSurface::dump_raw(std::ostream & s_oss, unsigned int indent, int *n_out) cons
 	s_oss << indent1;
 	s_oss << "-new_def                   " << this->new_def << "\n";
 	s_oss << indent1;
+	s_oss << "-tidied                   " << this->tidied << "\n";
+	s_oss << indent1;
 	s_oss << "-sites_units               " << this->sites_units << "\n";
 	s_oss << indent1;
 	s_oss << "-solution_equilibria       " << this->solution_equilibria << "\n";
@@ -243,6 +186,7 @@ cxxSurface::read_raw(CParser & parser, bool check)
 	// Read surface number and description
 	this->read_number_description(parser);
 	this->Set_new_def(false);
+	this->Set_tidied(true);
 
 	bool only_counter_ions_defined(false);
 	bool thickness_defined(false);
@@ -515,6 +459,15 @@ cxxSurface::read_raw(CParser & parser, bool check)
 					 PHRQ_io::OT_CONTINUE);
 			}
 			break;
+		case 18:				// tidied
+			if (!(parser.get_iss() >> this->tidied))
+			{
+				this->tidied = false;
+				parser.incr_input_error();
+				parser.error_msg("Expected boolean value for tidied.",
+					PHRQ_io::OT_CONTINUE);
+			}
+			break;
 		}
 		if (opt == CParser::OPT_EOF || opt == CParser::OPT_KEYWORD)
 			break;
@@ -768,6 +721,7 @@ cxxSurface::Serialize(Dictionary & dictionary, std::vector < int >&ints,
 		}
 	}
 	ints.push_back(this->new_def ? 1 : 0);
+	ints.push_back(this->tidied ? 1 : 0);
 	ints.push_back((int) this->type);
 	ints.push_back((int) this->dl_type);
 	ints.push_back((int) this->sites_units);
@@ -797,7 +751,7 @@ cxxSurface::Deserialize(Dictionary & dictionary, std::vector < int >&ints,
 		this->surface_comps.clear();
 		for (int n = 0; n < count; n++)
 		{
-			cxxSurfaceComp sc;
+			cxxSurfaceComp sc(this->io);
 			sc.Deserialize(dictionary, ints, doubles, ii, dd);
 			this->surface_comps.push_back(sc);
 		}
@@ -807,12 +761,13 @@ cxxSurface::Deserialize(Dictionary & dictionary, std::vector < int >&ints,
 		this->surface_charges.clear();
 		for (int n = 0; n < count; n++)
 		{
-			cxxSurfaceCharge sc;
+			cxxSurfaceCharge sc(this->io);
 			sc.Deserialize(dictionary, ints, doubles, ii, dd);
 			this->surface_charges.push_back(sc);
 		}
 	}
 	this->new_def = (ints[ii++] != 0);
+	this->tidied = (ints[ii++] != 0);
 	this->type = (SURFACE_TYPE) ints[ii++];
 	this->dl_type = (DIFFUSE_LAYER_TYPE) ints[ii++];
 	this->sites_units = (SITES_UNITS) ints[ii++];
@@ -847,6 +802,7 @@ const std::vector< std::string >::value_type temp_vopts[] = {
 	std::vector< std::string >::value_type("new_def"),	            // 14
 	std::vector< std::string >::value_type("solution_equilibria"),	// 15
 	std::vector< std::string >::value_type("n_solution"),	        // 16
-	std::vector< std::string >::value_type("totals") 	            // 17
+	std::vector< std::string >::value_type("totals"), 	            // 17
+	std::vector< std::string >::value_type("tidied") 	            // 18
 };									   
 const std::vector< std::string > cxxSurface::vopts(temp_vopts, temp_vopts + sizeof temp_vopts / sizeof temp_vopts[0]);	
diff --git a/Surface.h b/Surface.h
index 4a197453..7f97bce3 100644
--- a/Surface.h
+++ b/Surface.h
@@ -49,6 +49,8 @@ public:
 	void Set_surface_charges(std::vector < cxxSurfaceCharge > &sc) {this->surface_charges = sc;}
 	bool Get_new_def(void) {return new_def;}
 	void Set_new_def(bool tf) {new_def = tf;}
+	bool Get_tidied(void) { return tidied; }
+	void Set_tidied(bool tf) { tidied = tf; }
 	SURFACE_TYPE Get_type(void) const {return this->type;}
 	void Set_type(SURFACE_TYPE t) {this->type = t;}
 	DIFFUSE_LAYER_TYPE Get_dl_type(void) const {return dl_type;}
@@ -80,6 +82,7 @@ protected:
 	std::vector < cxxSurfaceComp > surface_comps;
 	std::vector < cxxSurfaceCharge > surface_charges;
 	bool new_def;
+	bool tidied;
 	SURFACE_TYPE type;
 	DIFFUSE_LAYER_TYPE dl_type;
 	SITES_UNITS sites_units;
diff --git a/SurfaceCharge.cxx b/SurfaceCharge.cxx
index 6ee4ff1c..5d2857d8 100644
--- a/SurfaceCharge.cxx
+++ b/SurfaceCharge.cxx
@@ -13,6 +13,13 @@
 #include "phqalloc.h"
 #include "Dictionary.h"
 
+#if defined(PHREEQCI_GUI)
+#ifdef _DEBUG
+#define new DEBUG_NEW
+#undef THIS_FILE
+static char THIS_FILE[] = __FILE__;
+#endif
+#endif
 
 //////////////////////////////////////////////////////////////////////
 // Construction/Destruction
@@ -576,4 +583,4 @@ const std::vector< std::string >::value_type temp_vopts[] = {
 	std::vector< std::string >::value_type("g_map"),	            // 15
 	std::vector< std::string >::value_type("diffuse_layer_species") // 16
 };									   
-const std::vector< std::string > cxxSurfaceCharge::vopts(temp_vopts, temp_vopts + sizeof temp_vopts / sizeof temp_vopts[0]);	
\ No newline at end of file
+const std::vector< std::string > cxxSurfaceCharge::vopts(temp_vopts, temp_vopts + sizeof temp_vopts / sizeof temp_vopts[0]);	
diff --git a/SurfaceCharge.h b/SurfaceCharge.h
index 669172a1..091b26b7 100644
--- a/SurfaceCharge.h
+++ b/SurfaceCharge.h
@@ -70,7 +70,7 @@ public:
 	cxxSurfaceCharge(struct surface_charge *, PHRQ_io *io=NULL);
 	virtual ~cxxSurfaceCharge();
 
-	struct master *Get_psi_master();
+	class master *Get_psi_master();
 	void dump_xml(std::ostream & os, unsigned int indent = 0) const;
 	void dump_raw(std::ostream & s_oss, unsigned int indent) const;
 	void read_raw(CParser & parser, bool check = true);
diff --git a/SurfaceComp.cxx b/SurfaceComp.cxx
index 5a23eb16..d0435db5 100644
--- a/SurfaceComp.cxx
+++ b/SurfaceComp.cxx
@@ -13,6 +13,14 @@
 #include "phqalloc.h"
 #include "Dictionary.h"
 
+#if defined(PHREEQCI_GUI)
+#ifdef _DEBUG
+#define new DEBUG_NEW
+#undef THIS_FILE
+static char THIS_FILE[] = __FILE__;
+#endif
+#endif
+
 //////////////////////////////////////////////////////////////////////
 // Construction/Destruction
 //////////////////////////////////////////////////////////////////////
@@ -395,7 +403,8 @@ cxxSurfaceComp::add(const cxxSurfaceComp & addee, LDBLE extensive)
 	this->totals.add_extensive(addee.totals, extensive);
 	this->la = f1 * this->la + f2 * addee.la;
 	this->charge_balance += addee.charge_balance * extensive;
-	if (this->phase_name != addee.phase_name)
+	//if (this->phase_name != addee.phase_name)
+	if (Phreeqc::strcmp_nocase(this->phase_name.c_str(),addee.phase_name.c_str()) != 0)
 	{
 		std::ostringstream oss;
 		oss <<
@@ -410,11 +419,12 @@ cxxSurfaceComp::add(const cxxSurfaceComp & addee, LDBLE extensive)
 			this->phase_proportion * f1 + addee.phase_proportion * f2;
 	}
 
-	if (this->rate_name != addee.rate_name)
+	//if (this->rate_name != addee.rate_name)
+	if (Phreeqc::strcmp_nocase(this->rate_name.c_str(), addee.rate_name.c_str()) != 0)
 	{
 		std::ostringstream oss;
 		oss <<
-			"Cannot mix two exchange components with same formula and different related kinetics, "
+			"Cannot mix two surface components with same formula and different related kinetics, "
 			<< this->formula;
 		error_msg(oss.str().c_str(), CONTINUE);
 		return;
@@ -430,7 +440,7 @@ cxxSurfaceComp::add(const cxxSurfaceComp & addee, LDBLE extensive)
 	{
 		std::ostringstream oss;
 		oss <<
-			"Cannot mix exchange components related to phase with exchange components related to kinetics, "
+			"Cannot mix surface components related to phase with surface components related to kinetics, "
 			<< this->formula;
 		error_msg(oss.str().c_str(), CONTINUE);
 		return;
diff --git a/System.cxx b/System.cxx
index 467363de..ebae0af7 100644
--- a/System.cxx
+++ b/System.cxx
@@ -15,6 +15,14 @@
 #include "Reaction.h"
 #include "Temperature.h"
 
+#if defined(PHREEQCI_GUI)
+#ifdef _DEBUG
+#define new DEBUG_NEW
+#undef THIS_FILE
+static char THIS_FILE[] = __FILE__;
+#endif
+#endif
+
 cxxSystem::cxxSystem(PHRQ_io *io)
 :
 PHRQ_base(io)
diff --git a/Temperature.cxx b/Temperature.cxx
index a1df2da2..d67afe82 100644
--- a/Temperature.cxx
+++ b/Temperature.cxx
@@ -8,12 +8,18 @@
 #include <algorithm>			// std::sort
 
 #include "Utils.h"				// define first
-#include "Parser.h"
 #include "Phreeqc.h"
+#include "Parser.h"
 #include "Temperature.h"
 #include "phqalloc.h"
 
-
+#if defined(PHREEQCI_GUI)
+#ifdef _DEBUG
+#define new DEBUG_NEW
+#undef THIS_FILE
+static char THIS_FILE[] = __FILE__;
+#endif
+#endif
 
 //////////////////////////////////////////////////////////////////////
 // Construction/Destruction
@@ -32,41 +38,6 @@ cxxTemperature::~cxxTemperature()
 {
 }
 
-#ifdef SKIP
-void
-cxxTemperature::dump_xml(std::ostream & s_oss, unsigned int indent) const const
-{
-	unsigned int i;
-	s_oss.precision(DBL_DIG - 1);
-	std::string indent0(""), indent1(""), indent2("");
-	for (i = 0; i < indent; ++i)
-		indent0.append(Utilities::INDENT);
-	for (i = 0; i < indent + 1; ++i)
-		indent1.append(Utilities::INDENT);
-	for (i = 0; i < indent + 2; ++i)
-		indent2.append(Utilities::INDENT);
-
-	// Temperature element and attributes
-	s_oss << indent0;
-	s_oss << "<temperature " << "\n";
-
-	s_oss << indent1;
-	s_oss << "pitzer_temperature_gammas=\"" << this->
-		pitzer_temperature_gammas << "\"" << "\n";
-
-	// components
-	s_oss << indent1;
-	s_oss << "<component " << "\n";
-	for (std::list < cxxTemperatureComp >::const_iterator it =
-		 temperatureComps.begin(); it != temperatureComps.end(); ++it)
-	{
-		it->dump_xml(s_oss, indent + 2);
-	}
-
-	return;
-}
-#endif
-
 int
 cxxTemperature::read(CParser & parser)
 {
@@ -381,9 +352,9 @@ Temperature_for_step(int step_number)
 		else
 		{
 			LDBLE denom;
-			denom = (this->countTemps <= 1) ? 1 : (LDBLE) (this->countTemps - 1);
+			denom = (this->countTemps <= 1) ? 1 : (LDBLE)this->countTemps - 1;
 			t_temp =  this->temps[0] + ( this->temps[1] - this->temps[0]) *
-				((LDBLE) (step_number - 1)) / (denom);
+				((LDBLE)step_number - 1) / (denom);
 		}
 	}
 	else 
@@ -394,7 +365,7 @@ Temperature_for_step(int step_number)
 		}
 		else
 		{
-			t_temp = this->temps[step_number - 1];
+			t_temp = this->temps[(size_t)step_number - 1];
 		}
 
 	}
@@ -449,4 +420,4 @@ const std::vector< std::string >::value_type temp_vopts[] = {
 	std::vector< std::string >::value_type("equal_increments"),	//1
 	std::vector< std::string >::value_type("count_temps") 	    //2
 };									   
-const std::vector< std::string > cxxTemperature::vopts(temp_vopts, temp_vopts + sizeof temp_vopts / sizeof temp_vopts[0]);	
\ No newline at end of file
+const std::vector< std::string > cxxTemperature::vopts(temp_vopts, temp_vopts + sizeof temp_vopts / sizeof temp_vopts[0]);	
diff --git a/Use.cpp b/Use.cpp
index e6f8c349..c8b87979 100644
--- a/Use.cpp
+++ b/Use.cpp
@@ -1,6 +1,14 @@
 #include <stdio.h>
 #include "Use.h"
 
+#if defined(PHREEQCI_GUI)
+#ifdef _DEBUG
+#define new DEBUG_NEW
+#undef THIS_FILE
+static char THIS_FILE[] = __FILE__;
+#endif
+#endif
+
 cxxUse::cxxUse()
 {
 	this->init();
diff --git a/Use.h b/Use.h
index 90a22a5c..a1ff1094 100644
--- a/Use.h
+++ b/Use.h
@@ -87,7 +87,7 @@ public:
 	cxxPressure * Get_pressure_ptr(void) const               {return this->pressure_ptr;}
 	cxxTemperature * Get_temperature_ptr(void) const         {return this->temperature_ptr;}
 	cxxGasPhase * Get_gas_phase_ptr(void) const              {return this->gas_phase_ptr;}
-	struct inverse * Get_inverse_ptr(void) const             {return this->inverse_ptr;}
+	class inverse * Get_inverse_ptr(void) const             {return this->inverse_ptr;}
 	cxxSSassemblage * Get_ss_assemblage_ptr(void)            {return this->ss_assemblage_ptr;}
 
 	void Set_solution_ptr(cxxSolution * p)                   {this->solution_ptr = p;}
@@ -100,7 +100,7 @@ public:
 	void Set_pressure_ptr(cxxPressure * p)                   {this->pressure_ptr = p;}
 	void Set_temperature_ptr(cxxTemperature * p)             {this->temperature_ptr = p;}
 	void Set_gas_phase_ptr(cxxGasPhase * p)                  {this->gas_phase_ptr = p;}
-	void Set_inverse_ptr(struct inverse * p)                 {this->inverse_ptr = p;}
+	void Set_inverse_ptr(class inverse * p)                 {this->inverse_ptr = p;}
 	void Set_ss_assemblage_ptr(cxxSSassemblage * p)     {this->ss_assemblage_ptr = p;}
 
 protected:
@@ -143,7 +143,7 @@ protected:
 
 	bool inverse_in;
 	int n_inverse_user;
-	struct inverse *inverse_ptr;
+	class inverse *inverse_ptr;
 
 	bool gas_phase_in;
 	int n_gas_phase_user;
diff --git a/UserPunch.cpp b/UserPunch.cpp
index 290a427f..39ea8955 100644
--- a/UserPunch.cpp
+++ b/UserPunch.cpp
@@ -1,5 +1,14 @@
 #include "UserPunch.h"
 #include "Phreeqc.h"
+
+#if defined(PHREEQCI_GUI)
+#ifdef _DEBUG
+#define new DEBUG_NEW
+#undef THIS_FILE
+static char THIS_FILE[] = __FILE__;
+#endif
+#endif
+
 UserPunch::UserPunch(int n, PHRQ_io *io)
 :	cxxNumKeyword(io)
 {
@@ -15,7 +24,7 @@ UserPunch::~UserPunch(void)
 		if (this->PhreeqcPtr != NULL)
 		{
 			this->PhreeqcPtr->rate_free(this->rate);
-			this->PhreeqcPtr->free_check_null(this->rate);
+			delete this->rate;
 		}
 	}
 	this->PhreeqcPtr = NULL;
diff --git a/UserPunch.h b/UserPunch.h
index fb8c123f..81d87168 100644
--- a/UserPunch.h
+++ b/UserPunch.h
@@ -26,14 +26,14 @@ public:
 
 	// rate
 	//
-	struct rate * Get_rate() {return this->rate;}
-	const struct rate * Get_rate()const {return this->rate;}
+	class rate * Get_rate() {return this->rate;}
+	const class rate * Get_rate()const {return this->rate;}
 
-	void Set_rate(struct rate * r) {this->rate = r;}
+	void Set_rate(class rate * r) {this->rate = r;}
 
 protected:
 	std::vector <std::string> headings;
-	struct rate *             rate;
+	class rate *             rate;
 	Phreeqc *                 PhreeqcPtr;
 };
-#endif // !defined(USERPUNCH_H_INCLUDED)
\ No newline at end of file
+#endif // !defined(USERPUNCH_H_INCLUDED)
diff --git a/advection.cpp b/advection.cpp
index 276cb1a4..e85992c6 100644
--- a/advection.cpp
+++ b/advection.cpp
@@ -5,6 +5,14 @@
 #include "Solution.h"
 
 
+#if defined(PHREEQCI_GUI)
+#ifdef _DEBUG
+#define new DEBUG_NEW
+#undef THIS_FILE
+static char THIS_FILE[] = __FILE__;
+#endif
+#endif
+
 /* ---------------------------------------------------------------------- */
 int Phreeqc::
 advection(void)
@@ -60,7 +68,7 @@ advection(void)
 /*
  *   Equilibrate solutions with phases, exchangers, surfaces
  */
-	last_model.force_prep = TRUE;
+	last_model.force_prep = true;
 	rate_sim_time_start = 0;
 	for (advection_step = 1; advection_step <= count_ad_shifts;
 		 advection_step++)
@@ -89,7 +97,7 @@ advection(void)
 /*
  *  Equilibrate and (or) mix
  */
-		for (i = 1; i <= count_ad_cells; i++)
+		for (int i = 1; i <= count_ad_cells; i++)
 		{
 			set_initial_moles(i);
 			cell_no = i;
@@ -102,17 +110,17 @@ advection(void)
 			log_msg(sformatf( "\nCell %d.\n\n", i));
 			if (pr.use == TRUE && pr.all == TRUE &&
 				advection_step % print_ad_modulus == 0 &&
-				advection_print[i - 1] == TRUE)
+				advection_print[(size_t)i - 1] == TRUE)
 			{
 				output_msg(sformatf( "\nCell %d.\n\n", i));
 			}
 			if (advection_step % punch_ad_modulus == 0 &&
-				advection_punch[i - 1] == TRUE)
+				advection_punch[(size_t)i - 1] == TRUE)
 			{
 				punch_all();
 			}
 			if (advection_step % print_ad_modulus == 0 &&
-				advection_print[i - 1] == TRUE)
+				advection_print[(size_t)i - 1] == TRUE)
 			{
 				print_all();
 			}
diff --git a/basicsubs.cpp b/basicsubs.cpp
index 525dc18a..758112f9 100644
--- a/basicsubs.cpp
+++ b/basicsubs.cpp
@@ -11,12 +11,21 @@
 #include "cxxKinetics.h"
 #include "Solution.h"
 #include "Parser.h"
+
+#if defined(PHREEQCI_GUI)
+#ifdef _DEBUG
+#define new DEBUG_NEW
+#undef THIS_FILE
+static char THIS_FILE[] = __FILE__;
+#endif
+#endif
+
 /* ---------------------------------------------------------------------- */
 LDBLE Phreeqc::
 activity(const char *species_name)
 /* ---------------------------------------------------------------------- */
 {
-	struct species *s_ptr;
+	class species *s_ptr;
 	LDBLE a;
 
 	s_ptr = s_search(species_name);
@@ -44,7 +53,7 @@ LDBLE Phreeqc::
 activity_coefficient(const char *species_name)
 /* ---------------------------------------------------------------------- */
 {
-	struct species *s_ptr;
+	class species *s_ptr;
 	LDBLE g, dum = 0.0;
 
 	s_ptr = s_search(species_name);
@@ -66,7 +75,7 @@ LDBLE Phreeqc::
 log_activity_coefficient(const char *species_name)
 /* ---------------------------------------------------------------------- */
 {
-	struct species *s_ptr;
+	class species *s_ptr;
 	LDBLE g, dum = 0.0;
 
 	s_ptr = s_search(species_name);
@@ -88,7 +97,7 @@ LDBLE Phreeqc::
 aqueous_vm(const char *species_name)
 /* ---------------------------------------------------------------------- */
 {
-	struct species *s_ptr;
+	class species *s_ptr;
 	LDBLE g;
 
 	s_ptr = s_search(species_name);
@@ -107,7 +116,7 @@ LDBLE Phreeqc::
 phase_vm(const char *phase_name)
 /* ---------------------------------------------------------------------- */
 {
-	struct phase *phase_ptr;
+	class phase *phase_ptr;
 	int l;
 	LDBLE g;
 
@@ -177,7 +186,7 @@ LDBLE Phreeqc::
 diff_c(const char *species_name)
 /* ---------------------------------------------------------------------- */
 {
-	struct species *s_ptr;
+	class species *s_ptr;
 	LDBLE g;
 
 	s_ptr = s_search(species_name);
@@ -199,7 +208,7 @@ LDBLE Phreeqc::
 setdiff_c(const char *species_name, double d)
 /* ---------------------------------------------------------------------- */
 {
-	struct species *s_ptr;
+	class species *s_ptr;
 	LDBLE g;
 
 	s_ptr = s_search(species_name);
@@ -267,7 +276,7 @@ calc_SC(void)
 
 	return (SC);
 //# endif
-	for (i = 0; i < count_s_x; i++)
+	for (i = 0; i < (int)this->s_x.size(); i++)
 	{
 		if (s_x[i]->type != AQ && s_x[i]->type != HPLUS)
 		  continue;
@@ -305,7 +314,7 @@ calc_SC(void)
 
 	SC = 0;
 	//LDBLE ta1, ta2, ta3, ta4;
-	for (i = 0; i < count_s_x; i++)
+	for (i = 0; i < (int)this->s_x.size(); i++)
 	{
 		// ** for optimizing, get numbers from -analyt for H+ = H+...
 		//if (!strcmp(s_x[i]->name, "H+"))
@@ -318,7 +327,7 @@ calc_SC(void)
 		//}
 		//
 	}
-	for (i = 0; i < count_s_x; i++)
+	for (i = 0; i < (int)this->s_x.size(); i++)
 	{
 		if (s_x[i]->type != AQ && s_x[i]->type != HPLUS)
 			continue;
@@ -378,7 +387,7 @@ calc_SC(void)
 
 	m_plus = m_min = eq_plus = eq_min = eq_dw_plus = eq_dw_min = Sum_m_dw = z_plus = z_min = 0;
 	SC = 0;
-	for (i = 0; i < count_s_x; i++)
+	for (i = 0; i < (int)this->s_x.size(); i++)
 	{
 		if (s_x[i]->type != AQ && s_x[i]->type != HPLUS)
 			continue;
@@ -418,7 +427,7 @@ calc_SC(void)
 	B2 = t1 * AVOGADRO / t2 * DH_B * 1e17;  // DH_B per Angstrom (*1e10), viscos in mPa.s (*1e3), B2 in cm2 (*1e4)
 
 	Dw_SC = viscos_0_25 / t2 * 1e4 * F_C_MOL * F_C_MOL / (R_KJ_DEG_MOL * 298160.0);
-	for (i = 0; i < count_s_x; i++)
+	for (i = 0; i < (int)this->s_x.size(); i++)
 	{
 		if (s_x[i]->type != AQ && s_x[i]->type != HPLUS)
 			continue;
@@ -470,7 +479,7 @@ calc_dens(void)
 	/* 2 options: original VP, assign the volumes of species with zero molar volume to their master species,
 	              but this doubles counts of complexes with -Vm defined. And, cation-OH and H-anion
 				  complexes are counted once. Also, must add H+ and OH-... */
-	//struct species *s_ptr;
+	//class species *s_ptr;
 
 	//V_solutes = M_T = 0.0;
 	//for (i = 0; i < count_species_list; i++)
@@ -520,7 +529,7 @@ calc_dens(void)
 
 	/* 2nd option, use species_x, vm = 0 for complexes with undefined volume... */
 	V_solutes = M_T = 0.0;
-	for (i = 0; i < count_s_x; i++)
+	for (i = 0; i < (int)this->s_x.size(); i++)
 	{
 		if (s_x[i]->type != AQ && s_x[i]->type != HPLUS)
 		  continue;
@@ -583,10 +592,10 @@ calc_solution_volume(void)
 	gfw = s_h2o->primary->gfw;
 	total_mass += total_o_x * gfw;
 
-	for (int i = 0; i < count_master; i++)
+	for (int i = 0; i < (int)master.size(); i++)
 	{
 		if (master[i]->s->type != AQ) continue;
-		struct master *master_ptr = master[i];
+		class master *master_ptr = master[i];
 		if (master_ptr->primary == TRUE && strcmp(master_ptr->elt->name, "Alkalinity"))
 		{
 			total_mass += master_ptr->total_primary * master_ptr->elt->gfw; 
@@ -605,9 +614,10 @@ calc_logk_n(const char *name)
 	char token[MAX_LENGTH];
 	int i;
 	LDBLE lk;
-	struct logk *logk_ptr;
+	class logk *logk_ptr;
 	LDBLE l_logk[MAX_LOG_K_INDICES];
-	struct name_coef add_logk;
+	class name_coef add_logk;
+	std::vector<class name_coef> add_logk_v;
 
 	for (i = 0; i < MAX_LOG_K_INDICES; i++)
 	{
@@ -619,7 +629,8 @@ calc_logk_n(const char *name)
 	{
 		add_logk.name = token;
 		add_logk.coef = 1.0;
-		add_other_logk(l_logk, 1, &add_logk);
+		add_logk_v.push_back(add_logk);
+		add_other_logk(l_logk, add_logk_v);
 	lk = k_calc(l_logk, tk_x, patm_x * PASCAL_PER_ATM);
 		return (lk);
 	}
@@ -633,7 +644,7 @@ calc_logk_p(const char *name)
 {
 	int i, j;
 	char token[MAX_LENGTH];
-	struct phase *phase_ptr;
+	class phase *phase_ptr;
 	LDBLE lk=-999.9;
 	LDBLE l_logk[MAX_LOG_K_INDICES];
 
@@ -642,15 +653,15 @@ calc_logk_p(const char *name)
 
 	if (phase_ptr != NULL)
 	{		
-		struct reaction *reaction_ptr;
+		CReaction* reaction_ptr;
 		if (phase_ptr->replaced)
-			reaction_ptr = phase_ptr->rxn_s;
+			reaction_ptr = &phase_ptr->rxn_s;
 		else
-			reaction_ptr = phase_ptr->rxn;
+			reaction_ptr = &phase_ptr->rxn;
 		/*
 		*   Print saturation index
 		*/
-		reaction_ptr->logk[delta_v] = calc_delta_v(reaction_ptr, true) -
+		reaction_ptr->logk[delta_v] = calc_delta_v(*reaction_ptr, true) -
 			phase_ptr->logk[vm0];
 		if (reaction_ptr->logk[delta_v])
 			mu_terms_in_logk = true;
@@ -660,44 +671,12 @@ calc_logk_p(const char *name)
 		}
 		//lk = k_calc(reaction_ptr->logk, tk_x, patm_x * PASCAL_PER_ATM);
 		select_log_k_expression(reaction_ptr->logk, l_logk);
-		add_other_logk(l_logk, phase_ptr->count_add_logk, phase_ptr->add_logk); 
+		add_other_logk(l_logk, phase_ptr->add_logk); 
 		lk = k_calc(l_logk, tk_x, patm_x * PASCAL_PER_ATM);
 	}
 	return (lk);
 }
-#ifdef SKIP
-/* ---------------------------------------------------------------------- */
-LDBLE Phreeqc::
-calc_logk_s(const char *name)
-/* ---------------------------------------------------------------------- */
-{
-	int i;
-	char token[MAX_LENGTH];
-	struct species *s_ptr;
-	LDBLE lk, l_logk[MAX_LOG_K_INDICES];
 
-	strcpy(token, name);
-	s_ptr = s_search(token);
-	if (s_ptr != NULL)
-	{
-		for (i = 0; i < MAX_LOG_K_INDICES; i++)
-		{
-			l_logk[i] = 0.0;
-		}
-		//if (s_ptr->moles)
-			//select_log_k_expression(s_ptr->rxn_x->logk, l_logk);
-		    select_log_k_expression(s_ptr->rxn->logk, l_logk);
-		//{
-			// perhaps calculate species' delta_v if absent?
-		//	select_log_k_expression(s_ptr->rxn_s->logk, l_logk);
-		//}
-		add_other_logk(l_logk, s_ptr->count_add_logk, s_ptr->add_logk);
-		lk = k_calc(l_logk, tk_x, patm_x * PASCAL_PER_ATM);
-		return (lk);
-	}
-	return (-999.99);
-}
-#endif
 /* ---------------------------------------------------------------------- */
 LDBLE Phreeqc::
 calc_logk_s(const char *name)
@@ -705,7 +684,7 @@ calc_logk_s(const char *name)
 {
 	int i;
 	char token[MAX_LENGTH];
-	struct species *s_ptr;
+	class species *s_ptr;
 	LDBLE lk, l_logk[MAX_LOG_K_INDICES];
 
 	strcpy(token, name);
@@ -714,14 +693,14 @@ calc_logk_s(const char *name)
 	{
 		//if (s_ptr->logk[vm_tc])
 		/* calculate delta_v for the reaction... */
-			s_ptr->logk[delta_v] = calc_delta_v(s_ptr->rxn, false);
+			s_ptr->logk[delta_v] = calc_delta_v(*&s_ptr->rxn, false);
 		for (i = 0; i < MAX_LOG_K_INDICES; i++)
 		{
 			l_logk[i] = 0.0;
 		}
 		select_log_k_expression(s_ptr->logk, l_logk);
 		mu_terms_in_logk = true;
-		add_other_logk(l_logk, s_ptr->count_add_logk, s_ptr->add_logk);
+		add_other_logk(l_logk, s_ptr->add_logk);
 		lk = k_calc(l_logk, tk_x, patm_x * PASCAL_PER_ATM);
 		return (lk);
 	}
@@ -729,21 +708,131 @@ calc_logk_s(const char *name)
 }
 /* ---------------------------------------------------------------------- */
 LDBLE Phreeqc::
+dh_a0(const char* name)
+/* ---------------------------------------------------------------------- */
+{
+	char token[MAX_LENGTH];
+	class species* s_ptr;
+	double a = -999.99;
+
+	strcpy(token, name);
+	s_ptr = s_search(token);
+	if (s_ptr != NULL)
+	{
+		a = s_ptr->dha;
+	}
+	return (a);
+}
+/* ---------------------------------------------------------------------- */
+LDBLE Phreeqc::
+dh_bdot(const char* name)
+/* ---------------------------------------------------------------------- */
+{
+	char token[MAX_LENGTH];
+	class species* s_ptr;
+	double b = -999.99;
+	if (llnl_temp.size() > 0)
+	{
+		b = bdot_llnl;
+	}
+	else
+	{
+		strcpy(token, name);
+		s_ptr = s_search(token);
+		if (s_ptr != NULL)
+		{
+			b = s_ptr->dhb;
+		}
+	}
+	return (b);
+}
+/* ---------------------------------------------------------------------- */
+LDBLE Phreeqc::
+calc_deltah_p(const char* name)
+/* ---------------------------------------------------------------------- */
+{
+	int i, j;
+	char token[MAX_LENGTH];
+	class phase* phase_ptr;
+	LDBLE lkm, lkp;
+	LDBLE l_logk[MAX_LOG_K_INDICES];
+	double dh = -999.99;
+	strcpy(token, name);
+	phase_ptr = phase_bsearch(token, &j, FALSE);
+
+	if (phase_ptr != NULL)
+	{
+		CReaction* reaction_ptr;
+		if (phase_ptr->replaced)
+			reaction_ptr = &phase_ptr->rxn_s;
+		else
+			reaction_ptr = &phase_ptr->rxn;
+		/*
+		*   Print saturation index
+		*/
+		reaction_ptr->logk[delta_v] = calc_delta_v(*reaction_ptr, true) -
+			phase_ptr->logk[vm0];
+		if (reaction_ptr->logk[delta_v])
+			mu_terms_in_logk = true;
+		for (i = 0; i < MAX_LOG_K_INDICES; i++)
+		{
+			l_logk[i] = 0.0;
+		}
+		//lk = k_calc(reaction_ptr->logk, tk_x, patm_x * PASCAL_PER_ATM);
+		select_log_k_expression(reaction_ptr->logk, l_logk);
+		add_other_logk(l_logk, phase_ptr->add_logk);
+		lkm = k_calc(l_logk, tk_x - 1.0, patm_x * PASCAL_PER_ATM);
+		lkp = k_calc(l_logk, tk_x + 1.0, patm_x * PASCAL_PER_ATM);
+		dh = (lkp - lkm) / 2.0 * LOG_10 * R_KJ_DEG_MOL * pow(tk_x, 2.0);
+	}
+	return (dh);
+}
+/* ---------------------------------------------------------------------- */
+LDBLE Phreeqc::
+calc_deltah_s(const char* name)
+/* ---------------------------------------------------------------------- */
+{
+	int i;
+	char token[MAX_LENGTH];
+	class species* s_ptr;
+	LDBLE lkm, lkp, l_logk[MAX_LOG_K_INDICES];
+	double dh = -999.99;
+	strcpy(token, name);
+	s_ptr = s_search(token);
+	if (s_ptr != NULL)
+	{
+		/* calculate delta_v for the reaction... */
+		s_ptr->logk[delta_v] = calc_delta_v(*&s_ptr->rxn, false);
+		for (i = 0; i < MAX_LOG_K_INDICES; i++)
+		{
+			l_logk[i] = 0.0;
+		}
+		select_log_k_expression(s_ptr->logk, l_logk);
+		mu_terms_in_logk = true;
+		add_other_logk(l_logk, s_ptr->add_logk);
+		lkm = k_calc(l_logk, tk_x-1.0, patm_x * PASCAL_PER_ATM);
+		lkp = k_calc(l_logk, tk_x + 1.0, patm_x * PASCAL_PER_ATM);
+		dh = (lkp - lkm) / 2.0 * LOG_10 * R_KJ_DEG_MOL * pow(tk_x,2.0);
+		return (dh);
+	}
+	return (0.0);
+}
+/* ---------------------------------------------------------------------- */
+LDBLE Phreeqc::
 calc_surface_charge(const char *surface_name)
 /* ---------------------------------------------------------------------- */
 {
 	char token[MAX_LENGTH], token1[MAX_LENGTH];
-	char *ptr;
+	const char* cptr;
 	int i, j, k;
 	LDBLE charge;
-	struct rxn_token_temp *token_ptr;
-	struct master *master_ptr;
-
+	class rxn_token_temp *token_ptr;
+	class master *master_ptr;
 	/*
 	 *   Go through species, sum charge
 	 */
 	charge = 0;
-	for (k = 0; k < count_s_x; k++)
+	for (k = 0; k < (int)this->s_x.size(); k++)
 	{
 		if (s_x[k]->type != SURF)
 			continue;
@@ -751,7 +840,7 @@ calc_surface_charge(const char *surface_name)
 		 *   Match surface_name
 		 */
 		count_trxn = 0;
-		trxn_add(s_x[k]->rxn_s, 1.0, FALSE);	/* rxn_s is set in tidy_model */
+		trxn_add(s_x[k]->rxn_s, 1.0, false);	/* rxn_s is set in tidy_model */
 		for (i = 1; i < count_trxn; i++)
 		{
 			token_ptr = &(trxn.token[i]);
@@ -760,8 +849,8 @@ calc_surface_charge(const char *surface_name)
 			master_ptr = trxn.token[i].s->primary;
 			strcpy(token, master_ptr->elt->name);
 			replace("_", " ", token);
-			ptr = token;
-			copy_token(token1, &ptr, &j);
+			cptr = token;
+			copy_token(token1, &cptr, &j);
 			if (strcmp(surface_name, token1) == 0)
 			{
 				charge += s_x[k]->moles * s_x[k]->z;
@@ -780,7 +869,7 @@ diff_layer_total(const char *total_name, const char *surface_name)
  */
 	cxxSurfaceCharge *surface_charge_ptr1;
 	std::string name, token, surface_name_local;
-	struct master *master_ptr;
+	class master *master_ptr;
 
 	LDBLE mass_water_surface;
 	LDBLE molality, moles_excess, moles_surface, charge;
@@ -1028,7 +1117,7 @@ diff_layer_total(const char *total_name, const char *surface_name)
 		mass_water_surface = surface_charge_ptr1->Get_mass_water();
 		count_elts = 0;
 		paren_count = 0;
-		for (j = 0; j < count_s_x; j++)
+		for (j = 0; j < (int)this->s_x.size(); j++)
 		{
 			if (s_x[j]->type > HPLUS)
 				continue;
@@ -1044,12 +1133,7 @@ diff_layer_total(const char *total_name, const char *surface_name)
  */
 			add_elt_list(s_x[j]->next_elt, moles_surface);
 		}
-		if (count_elts > 0)
-		{
-			qsort(elt_list, (size_t) count_elts,
-				  (size_t) sizeof(struct elt_list), Phreeqc:: elt_list_compare);
-			elt_list_combine();
-		}
+		elt_list_combine();
 /*
  *   Return totals
  */
@@ -1069,7 +1153,7 @@ calc_t_sc(const char *name)
 /* ---------------------------------------------------------------------- */
 {
 	char token[MAX_LENGTH];
-	struct species *s_ptr;
+	class species *s_ptr;
 
 	strcpy(token, name);
 	s_ptr = s_search(token);
@@ -1206,16 +1290,16 @@ LDBLE Phreeqc::
 equivalent_fraction(const char *name, LDBLE *eq, std::string &elt_name)
 /* ---------------------------------------------------------------------- */
 {
-	struct species *s_ptr = s_search(name);
+	class species *s_ptr = s_search(name);
 	*eq = 0;
 	elt_name.clear();
 	LDBLE f = 0;
 	if (s_ptr != NULL && (s_ptr->type == EX || s_ptr->type == SURF))
 	{
 		*eq = s_ptr->equiv;
-		struct elt_list *next_elt;
+		const class elt_list *next_elt;
 		LDBLE tot=0.0;
-		for (next_elt = s_ptr->next_elt; next_elt->elt != NULL;	next_elt++)
+		for (next_elt = &s_ptr->next_elt[0]; next_elt->elt != NULL;	next_elt++)
 		{
 			if (next_elt->elt->master->s->type == SURF ||
 				next_elt->elt->master->s->type == EX)
@@ -1245,7 +1329,7 @@ find_gas_comp(const char *gas_comp_name)
 	{
 		if (strcmp_nocase(gas_phase_ptr->Get_gas_comps()[j].Get_phase_name().c_str(), gas_comp_name) == 0)
 		{
-			struct phase *phase_ptr = phase_bsearch(gas_comp_name, &i, false);
+			class phase *phase_ptr = phase_bsearch(gas_comp_name, &i, false);
 			if (phase_ptr)
 			{
 				return (phase_ptr->moles_x);
@@ -1386,14 +1470,15 @@ get_calculate_value(const char *name)
  *	  return: LDBLE of value
  */
 {
-	struct calculate_value *calculate_value_ptr;
+	class calculate_value *calculate_value_ptr;
 	calculate_value_ptr = calculate_value_search(name);
 	if (calculate_value_ptr == NULL)
 	{
 		error_string = sformatf( "CALC_VALUE Basic function, %s not found.",
 				name);
-		error_msg(error_string, CONTINUE);
-		input_error++;
+		//error_msg(error_string, CONTINUE);
+		//input_error++;
+		warning_msg(error_string);
 		return (MISSING);
 	}
 	if (name == NULL)
@@ -1410,7 +1495,7 @@ get_calculate_value(const char *name)
 	if (calculate_value_ptr->new_def == TRUE)
 	{
 		if (interp.basic_compile
-			(calculate_value_ptr->commands, 
+			(calculate_value_ptr->commands.c_str(), 
 			&calculate_value_ptr->linebase,
 			&calculate_value_ptr->varbase,
 			&calculate_value_ptr->loopbase) != 0)
@@ -1469,7 +1554,8 @@ kinetics_moles(const char *kinetics_name)
 
 	error_string = sformatf( "No data for rate %s in KINETICS keyword.",
 			kinetics_name);
-	warning_msg(error_string);
+	//if (count_warnings >= 0) // appt debug cvode
+	//	warning_msg(error_string);
 	return (0);
 }
 /* ---------------------------------------------------------------------- */
@@ -1515,7 +1601,7 @@ LDBLE Phreeqc::
 log_activity(const char *species_name)
 /* ---------------------------------------------------------------------- */
 {
-	struct species *s_ptr;
+	class species *s_ptr;
 	LDBLE la;
 
 	s_ptr = s_search(species_name);
@@ -1544,7 +1630,7 @@ LDBLE Phreeqc::
 log_molality(const char *species_name)
 /* ---------------------------------------------------------------------- */
 {
-	struct species *s_ptr;
+	class species *s_ptr;
 	LDBLE lm;
 
 	s_ptr = s_search(species_name);
@@ -1573,7 +1659,7 @@ LDBLE Phreeqc::
 molality(const char *species_name)
 /* ---------------------------------------------------------------------- */
 {
-	struct species *s_ptr;
+	class species *s_ptr;
 	LDBLE m;
 
 	s_ptr = s_search(species_name);
@@ -1593,7 +1679,7 @@ LDBLE Phreeqc::
 pr_pressure(const char *phase_name)
 /* ---------------------------------------------------------------------- */
 {
-	struct phase *phase_ptr;
+	class phase *phase_ptr;
 	int l;
 
 	phase_ptr = phase_bsearch(phase_name, &l, FALSE);
@@ -1622,7 +1708,7 @@ LDBLE Phreeqc::
 pr_phi(const char *phase_name)
 /* ---------------------------------------------------------------------- */
 {
-	struct phase *phase_ptr;
+	class phase *phase_ptr;
 	int l;
 
 	phase_ptr = phase_bsearch(phase_name, &l, FALSE);
@@ -1643,8 +1729,8 @@ LDBLE Phreeqc::
 saturation_ratio(const char *phase_name)
 /* ---------------------------------------------------------------------- */
 {
-	struct rxn_token *rxn_ptr;
-	struct phase *phase_ptr;
+	class rxn_token *rxn_ptr;
+	class phase *phase_ptr;
 	int l;
 	LDBLE si, iap;
 
@@ -1658,7 +1744,7 @@ saturation_ratio(const char *phase_name)
 	}
 	else if (phase_ptr->in != FALSE)
 	{
-		for (rxn_ptr = phase_ptr->rxn_x->token + 1; rxn_ptr->s != NULL;
+		for (rxn_ptr = &phase_ptr->rxn_x.token[0] + 1; rxn_ptr->s != NULL;
 			 rxn_ptr++)
 		{
 			iap += rxn_ptr->s->la * rxn_ptr->coef;
@@ -1675,8 +1761,8 @@ int Phreeqc::
 saturation_index(const char *phase_name, LDBLE * iap, LDBLE * si)
 /* ---------------------------------------------------------------------- */
 {
-	struct rxn_token *rxn_ptr;
-	struct phase *phase_ptr;
+	class rxn_token *rxn_ptr;
+	class phase *phase_ptr;
 	int l;
 
 	*si = -99.99;
@@ -1690,7 +1776,7 @@ saturation_index(const char *phase_name, LDBLE * iap, LDBLE * si)
 	}
 	else if (phase_ptr->in != FALSE)
 	{
-		for (rxn_ptr = phase_ptr->rxn_x->token + 1; rxn_ptr->s != NULL;
+		for (rxn_ptr = &phase_ptr->rxn_x.token[0] + 1; rxn_ptr->s != NULL;
 			 rxn_ptr++)
 		{
 			*iap += rxn_ptr->s->la * rxn_ptr->coef;
@@ -1710,7 +1796,7 @@ sum_match_gases(const char *mytemplate, const char *name)
 {
 	int i;
 	LDBLE tot;
-	struct elt_list *next_elt;
+	const class elt_list *next_elt;
 
 	if (use.Get_gas_phase_in() == FALSE || use.Get_gas_phase_ptr() == NULL)
 		return (0);
@@ -1718,7 +1804,7 @@ sum_match_gases(const char *mytemplate, const char *name)
 	tot = 0;
 	for (size_t j = 0; j < gas_phase_ptr->Get_gas_comps().size(); j++)
 	{
-		struct phase * phase_ptr = phase_bsearch(gas_phase_ptr->Get_gas_comps()[j].Get_phase_name().c_str(),
+		class phase * phase_ptr = phase_bsearch(gas_phase_ptr->Get_gas_comps()[j].Get_phase_name().c_str(),
 			&i, FALSE);
 		if (match_elts_in_species(phase_ptr->formula, mytemplate) == TRUE)
 		{
@@ -1728,7 +1814,7 @@ sum_match_gases(const char *mytemplate, const char *name)
 			}
 			else
 			{
-				for (next_elt = phase_ptr->next_elt;
+				for (next_elt = &phase_ptr->next_elt[0];
 					 next_elt->elt != NULL; next_elt++)
 				{
 					if (strcmp(next_elt->elt->name, name) == 0)
@@ -1750,7 +1836,7 @@ sum_match_species(const char *mytemplate, const char *name)
 {
 	int i;
 	LDBLE tot;
-	struct elt_list *next_elt;
+	const class elt_list *next_elt;
 
 	count_elts = 0;
 	paren_count = 0;
@@ -1758,9 +1844,9 @@ sum_match_species(const char *mytemplate, const char *name)
 	if (sum_species_map.find(mytemplate) == sum_species_map.end())
 	{
 		std::vector<std::string> species_list;
-		for (i = 0; i < count_s_x; i++)
+		for (i = 0; i < (int)this->s_x.size(); i++)
 		{
-			struct species *s_ptr = s_x[i];
+			class species *s_ptr = s_x[i];
 			if (match_elts_in_species(s_ptr->name, mytemplate) == TRUE)
 			{
 				species_list.push_back(s_ptr->name);
@@ -1771,7 +1857,7 @@ sum_match_species(const char *mytemplate, const char *name)
 	std::vector<std::string> &species_list = (sum_species_map.find(mytemplate))->second;
 	for (size_t i=0; i < species_list.size(); i++)
 	{
-		struct species *s_ptr = s_search(species_list[i].c_str());
+		class species *s_ptr = s_search(species_list[i].c_str());
 		if (s_ptr->in == FALSE) continue;
 		if (name == NULL)
 		{
@@ -1779,7 +1865,7 @@ sum_match_species(const char *mytemplate, const char *name)
 		}
 		else
 		{
-			for (next_elt = s_ptr->next_elt; next_elt->elt != NULL;
+			for (next_elt = &s_ptr->next_elt[0]; next_elt->elt != NULL;
 					next_elt++)
 			{
 				if (strcmp(next_elt->elt->name, name) == 0)
@@ -1801,7 +1887,7 @@ sum_match_ss(const char *mytemplate, const char *name)
 /* ---------------------------------------------------------------------- */
 {
 	LDBLE tot;
-	struct elt_list *next_elt;
+	const class elt_list *next_elt;
 
 	if (use.Get_ss_assemblage_in() == FALSE || use.Get_ss_assemblage_ptr() == NULL)
 		return (0);
@@ -1827,8 +1913,8 @@ sum_match_ss(const char *mytemplate, const char *name)
 				else
 				{
 					int l;
-					struct phase *phase_ptr = phase_bsearch(comp_ptr->Get_name().c_str(), &l, FALSE);
-					for (next_elt = phase_ptr->next_elt; next_elt->elt != NULL; next_elt++)
+					class phase *phase_ptr = phase_bsearch(comp_ptr->Get_name().c_str(), &l, FALSE);
+					for (next_elt = &phase_ptr->next_elt[0]; next_elt->elt != NULL; next_elt++)
 					{
 						if (strcmp(next_elt->elt->name, name) == 0)
 						{
@@ -1889,9 +1975,8 @@ match_elts_in_species(const char *name, const char *mytemplate)
  */
 	int i, i1, l, case_no, match;
 	char c, c1;
-	char *ptr, *ptr1;
+	const char* cptr, *ptr1;
 	LDBLE d;
-	char element[MAX_LENGTH];
 	char token[MAX_LENGTH], equal_list[MAX_LENGTH]; 
 	char token1[MAX_LENGTH], template1[MAX_LENGTH], equal_list1[MAX_LENGTH];
 	char str[2];
@@ -1916,11 +2001,11 @@ match_elts_in_species(const char *name, const char *mytemplate)
 		replace("--", "-2", token);
 	}
 
-	ptr = token;
+	cptr = token;
 	std::vector< std::pair<std::string, LDBLE> > match_vector;
-	while ((c = *ptr) != '\0')
+	while ((c = *cptr) != '\0')
 	{
-		c1 = *(ptr + 1);
+		c1 = *(cptr + 1);
 		str[0] = c;
 		str[1] = '\0';
 /*
@@ -1931,11 +2016,12 @@ match_elts_in_species(const char *name, const char *mytemplate)
 			/*
 			 *   Get new element and subscript
 			 */
-			if (get_elt(&ptr, element, &l) == ERROR)
+			std::string element;
+			if (get_elt(&cptr, element, &l) == ERROR)
 			{
 				return (ERROR);
 			}
-			if (get_num(&ptr, &d) == ERROR)
+			if (get_num(&cptr, &d) == ERROR)
 			{
 				return (ERROR);
 			}
@@ -1946,7 +2032,7 @@ match_elts_in_species(const char *name, const char *mytemplate)
 		{
 			std::pair<std::string, LDBLE> pr(str, 1.0);
 			match_vector.push_back(pr);		
-			ptr += 1;
+			cptr += 1;
 		}
 	}
 	/*
@@ -1954,8 +2040,8 @@ match_elts_in_species(const char *name, const char *mytemplate)
 	 */
 	strcpy(template1, mytemplate);
 	squeeze_white(template1);
-	ptr = template1;
-	while (extract_bracket(&ptr, equal_list) == TRUE)
+	cptr = template1;
+	while (extract_bracket(&cptr, equal_list) == TRUE)
 	{
 		replace("{", "", equal_list);
 		replace("}", "", equal_list);
@@ -2025,8 +2111,8 @@ match_elts_in_species(const char *name, const char *mytemplate)
 	 */
 	strcpy(template1, mytemplate);
 	squeeze_white(template1);
-	ptr = template1;
-	while (extract_bracket(&ptr, equal_list) == TRUE)
+	cptr = template1;
+	while (extract_bracket(&cptr, equal_list) == TRUE)
 	{
 		strcpy(equal_list1, equal_list);
 		replace("{", "", equal_list);
@@ -2047,7 +2133,7 @@ match_elts_in_species(const char *name, const char *mytemplate)
 		}
 		replace(equal_list1, elt_name.c_str(), template1);
 		squeeze_white(template1);
-		ptr = template1;
+		cptr = template1;
 	}
 	/*
 	 *   Compare string
@@ -2083,13 +2169,13 @@ match_elts_in_species(const char *name, const char *mytemplate)
 		break;
 	case 1:
 		/* leading wild card */
-		if ((ptr = strstr(token, template1)) == NULL)
+		if ((cptr = strstr(token, template1)) == NULL)
 		{
 			match = FALSE;
 		}
 		else
 		{
-			if (strcmp(ptr, template1) == 0)
+			if (strcmp(cptr, template1) == 0)
 				match = TRUE;
 		}
 		break;
@@ -2106,248 +2192,18 @@ match_elts_in_species(const char *name, const char *mytemplate)
 	}
 	return (match);
 }
-#ifdef SKIP
+
 /* ---------------------------------------------------------------------- */
 int Phreeqc::
-match_elts_in_species(const char *name, const char *mytemplate)
+extract_bracket(const char **string, char *bracket_string)
 /* ---------------------------------------------------------------------- */
 {
-/*
- *	Makes a list of elements with their coefficients, stores elements
- *	in elt_list at position count_elts.  Global variable count_elts is
- *	updated with each stored element.  Also uses static global variable
- *	paren_count.
- *
- *	Arguments:
- *	   **t_ptr	input, point in token string to start looking
- *				  output, is next position to start looking
- *		 coef	 input, coefficient to multiply subscripts by
- */
-	int i, i1, l, case_no, match;
-	char c, c1;
-	char *ptr, *ptr1;
-	const char *replace_name, *name_ptr;
-	LDBLE d;
-	char element[MAX_LENGTH];
-	char token[MAX_LENGTH], equal_list[MAX_LENGTH], elt_name[MAX_LENGTH];
-	char token1[MAX_LENGTH], template1[MAX_LENGTH], equal_list1[MAX_LENGTH];
-	char str[2];
+	const char* cptr;
+	char *ptr1;
 
-	strcpy(token, name);
-	squeeze_white(token);
-	while (replace("(+", "(", token));
-	while (replace("++++++", "+6", token));
-	while (replace("+++++", "+5", token));
-	while (replace("++++", "+4", token));
-	while (replace("+++", "+3", token));
-	while (replace("++", "+2", token));
-	while (replace("------", "-6", token));
-	while (replace("-----", "-5", token));
-	while (replace("----", "-4", token));
-	while (replace("---", "-3", token));
-	while (replace("--", "-2", token));
-
-	ptr = token;
-	count_match_tokens = 0;
-	while ((c = *ptr) != '\0')
-	{
-		c1 = *(ptr + 1);
-		str[0] = c;
-		str[1] = '\0';
-/*
- * New element
- */
-		if (isupper((int) c) || (c == 'e' && c1 == '-') || (c == '['))
-		{
-			/*
-			 *   Get new element and subscript
-			 */
-			if (get_elt(&ptr, element, &l) == ERROR)
-			{
-				return (ERROR);
-			}
-			match_tokens[count_match_tokens].name = string_hsave(element);
-			if (get_num(&ptr, &d) == ERROR)
-			{
-				return (ERROR);
-			}
-			match_tokens[count_match_tokens++].coef = d;
-		}
-		else
-		{
-			match_tokens[count_match_tokens].name = string_hsave(str);
-			match_tokens[count_match_tokens++].coef = 1.0;
-			ptr += 1;
-		}
-	}
-	/*
-	 *  Replace elements with first of equivalent elements
-	 */
-	strcpy(template1, mytemplate);
-	squeeze_white(template1);
-	ptr = template1;
-	while (extract_bracket(&ptr, equal_list) == TRUE)
-	{
-		replace("{", "", equal_list);
-		replace("}", "", equal_list);
-		while (replace(",", " ", equal_list) == TRUE);
-		ptr1 = equal_list;
-		/*
-		 *   Get first name in a list from template
-		 */
-		if (copy_token(elt_name, &ptr1, &l) == EMPTY)
-		{
-			error_string = sformatf(
-					"Expecting a nonempty list of element names in isotope sum. %s",
-					mytemplate);
-			error_msg(error_string, CONTINUE);
-			return (ERROR);
-		}
-		replace_name = string_hsave(elt_name);
-		/*
-		 *   Replace in species all equivalent names from template
-		 */
-		while (copy_token(elt_name, &ptr1, &l) != EMPTY)
-		{
-			name_ptr = string_hsave(elt_name);
-			for (i = 0; i < count_match_tokens; i++)
-			{
-				if (name_ptr == match_tokens[i].name)
-				{
-					match_tokens[i].name = replace_name;
-				}
-			}
-		}
-	}
-	/*
-	 *  Combine contiguous elements
-	 */
-	i1 = 0;
-	for (i = 1; i < count_match_tokens; i++)
-	{
-		if ((isupper((int) (match_tokens[i].name[0])) != FALSE)
-			&& (match_tokens[i].name == match_tokens[i1].name))
-		{
-			match_tokens[i1].coef += match_tokens[i].coef;
-		}
-		else
-		{
-			i1++;
-			match_tokens[i1].name = match_tokens[i].name;
-			match_tokens[i1].coef = match_tokens[i].coef;
-		}
-	}
-	count_match_tokens = i1 + 1;
-	/*
-	 * write out string
-	 */
-	token[0] = '\0';
-	for (i = 0; i < count_match_tokens; i++)
-	{
-		strcat(token, match_tokens[i].name);
-		if (match_tokens[i].coef != 1.0)
-		{
-			sprintf(token1, "%g", (double) match_tokens[i].coef);
-			strcat(token, token1);
-		}
-	}
-	/*
-	 *  Write a template name using first of equivalent elements
-	 */
-	strcpy(template1, mytemplate);
-	squeeze_white(template1);
-	ptr = template1;
-	while (extract_bracket(&ptr, equal_list) == TRUE)
-	{
-		strcpy(equal_list1, equal_list);
-		replace("{", "", equal_list);
-		replace("}", "", equal_list);
-		while (replace(",", " ", equal_list) == TRUE);
-		ptr1 = equal_list;
-		/*
-		 *   Get first name in a list
-		 */
-		if (copy_token(elt_name, &ptr1, &l) == EMPTY)
-		{
-			error_string = sformatf(
-					"Expecting a nonempty list of element names in isotope sum. %s",
-					mytemplate);
-			error_msg(error_string, CONTINUE);
-			return (ERROR);
-		}
-		replace_name = string_hsave(elt_name);
-		replace(equal_list1, replace_name, template1);
-		squeeze_white(template1);
-		ptr = template1;
-	}
-	/*
-	 *   Compare string
-	 */
-	/* Cases: 0 exact match
-	 *	  1 leading wild card
-	 *	  2 trailing wild card
-	 *	  3 leading and trailing wild card
-	 */
-	case_no = 0;
-	if (template1[0] == '*')
-		case_no = 1;
-	l = (int) strlen(template1);
-	if (template1[l - 1] == '*')
-	{
-		if (case_no != 1)
-		{
-			case_no = 2;
-		}
-		else
-		{
-			case_no = 3;
-		}
-	}
-	while (replace("*", "", template1));
-	match = FALSE;
-	switch (case_no)
-	{
-	case 0:
-		/* exact match */
-		if (strcmp(token, template1) == 0)
-			match = TRUE;
-		break;
-	case 1:
-		/* leading wild card */
-		if ((ptr = strstr(token, template1)) == NULL)
-		{
-			match = FALSE;
-		}
-		else
-		{
-			if (strcmp(ptr, template1) == 0)
-				match = TRUE;
-		}
-		break;
-	case 2:
-		/* trailing wild card */
-		if (strstr(token, template1) == token)
-			match = TRUE;
-		break;
-	case 3:
-		/* trailing wild card */
-		if (strstr(token, template1) != NULL)
-			match = TRUE;
-		break;
-	}
-	return (match);
-}
-#endif
-/* ---------------------------------------------------------------------- */
-int Phreeqc::
-extract_bracket(char **string, char *bracket_string)
-/* ---------------------------------------------------------------------- */
-{
-	char *ptr, *ptr1;
-
-	if ((ptr = strstr(*string, "{")) == NULL)
+	if ((cptr = strstr(*string, "{")) == NULL)
 		return (FALSE);
-	strcpy(bracket_string, ptr);
+	strcpy(bracket_string, cptr);
 	if ((ptr1 = strstr(bracket_string, "}")) == NULL)
 	{
 		error_string = sformatf(
@@ -2411,7 +2267,7 @@ surf_total(const char *total_name, const char *surface_name)
  *   find total moles for redox state
  */
 	LDBLE t = 0;
-	for (j = 0; j < count_s_x; j++)
+	for (j = 0; j < (int)this->s_x.size(); j++)
 	{
 		if (s_x[j]->type != SURF)
 			continue;
@@ -2426,8 +2282,8 @@ surf_total(const char *total_name, const char *surface_name)
 
 			//strcpy(token, s_x[j]->next_elt[i].elt->name);
 			//replace("_", " ", token);
-			//ptr = token;
-			//copy_token(name, &ptr, &k);
+			//cptr = token;
+			//copy_token(name, &cptr, &k);
 			token = s_x[j]->next_elt[i].elt->name;
 			replace("_", " ", token);
 			std::string::iterator b = token.begin();
@@ -2443,170 +2299,66 @@ surf_total(const char *total_name, const char *surface_name)
 		if (!match) continue;
 
 		// surface matches, now match element or redox state
-		struct rxn_token *rxn_ptr;
-		for (rxn_ptr = s_x[j]->rxn_s->token + 1; rxn_ptr->s != NULL; rxn_ptr++)
+		class rxn_token *rxn_ptr;
+		if (s_x[j]->mole_balance == NULL)
 		{
-			if (redox && rxn_ptr->s->secondary)
+			for (rxn_ptr = &s_x[j]->rxn_s.token[0] + 1; rxn_ptr->s != NULL; rxn_ptr++)
 			{
-				token = rxn_ptr->s->secondary->elt->name;
-			}
-			else if (!redox && rxn_ptr->s->secondary)
-			{
-				token = rxn_ptr->s->secondary->elt->primary->elt->name;
-			}
-			else if (!redox && rxn_ptr->s->primary)
-			{
-				token = rxn_ptr->s->primary->elt->name;
-			}
-			else
-			{
-				continue;
-			}
-			if (strcmp(token.c_str(), total_name) == 0)
-			{
-				t += rxn_ptr->coef * s_x[j]->moles;
-				break;
-			}
-			else
-			// sum all sites in case total_name is a surface name without underscore surf ("Hfo_w", "Hfo")
-			{
-				if (rxn_ptr->s->type == SURF)
+				if (redox && rxn_ptr->s->secondary)
 				{
-					if (token.find("_") != std::string::npos)
+					token = rxn_ptr->s->secondary->elt->name;
+				}
+				else if (!redox && rxn_ptr->s->secondary)
+				{
+					token = rxn_ptr->s->secondary->elt->primary->elt->name;
+				}
+				else if (!redox && rxn_ptr->s->primary)
+				{
+					token = rxn_ptr->s->primary->elt->name;
+				}
+				else
+				{
+					continue;
+				}
+				if (strcmp(token.c_str(), total_name) == 0)
+				{
+					t += rxn_ptr->coef * s_x[j]->moles;
+					break;
+				}
+				else
+					// sum all sites in case total_name is a surface name without underscore surf ("Hfo_w", "Hfo")
+				{
+					if (rxn_ptr->s->type == SURF)
 					{
-						token = token.substr(0, token.find("_"));
-					}
-					if (strcmp(token.c_str(), total_name) == 0)
-					{
-						t += rxn_ptr->coef * s_x[j]->moles;
-						break;
+						if (token.find("_") != std::string::npos)
+						{
+							token = token.substr(0, token.find("_"));
+						}
+						if (strcmp(token.c_str(), total_name) == 0)
+						{
+							t += rxn_ptr->coef * s_x[j]->moles;
+							break;
+						}
 					}
 				}
 			}
 		}
+		else
+		{
+			for (int i = 0; s_x[j]->next_secondary[i].elt != NULL; i++)
+			{
+				token = s_x[j]->next_secondary[i].elt->name;
+				if (strcmp(token.c_str(), total_name) == 0)
+				{
+					t += s_x[j]->next_secondary[i].coef * s_x[j]->moles;
+					break;
+				}
+			}
+		}
 	}
 	return t;
 }
-#ifdef SKIP
-/* ---------------------------------------------------------------------- */
-LDBLE Phreeqc::
-surf_total(const char *total_name, const char *surface_name)
-/* ---------------------------------------------------------------------- */
-{
-/*
- *   Provides total moles in LDBLE layer
- */
-	int j;
 
-	if (use.Get_surface_ptr() == NULL || surface_name == NULL)
-		return (0);
-
-/*
- *   Find surface...
- */
-	for (j = 0; j < count_unknowns; j++)
-	{
-		if (x[j]->type != SURFACE)
-			continue;
-		
-		std::string token;
-		token = x[j]->master[0]->elt->name;
-		replace("_", " ", token);
-		std::string::iterator b = token.begin();
-		std::string::iterator e = token.end();
-		std::string name;
-		CParser::copy_token(name, b, e);
-		if (strcmp(name.c_str(), surface_name) == 0)
-				break;
-	}
-	if (j >= count_unknowns)
-		return (0);
-/*
- *   find total moles for redox state
- */
-	LDBLE t = 0;
-	bool redox = false;
-	if (strstr(total_name, "(") != NULL)
-	{
-		redox = true;
-	}
-	for (j = 0; j < count_s_x; j++)
-	{
-		if (s_x[j]->type != SURF)
-			continue;
-
-		std::string token;
-		bool match = false; 
-
-		// find if surface matches 
-		for (int i = 0; s_x[j]->next_elt[i].elt != NULL; i++)
-		{
-			if (s_x[j]->next_elt[i].elt->master->type != SURF) continue;
-
-			//strcpy(token, s_x[j]->next_elt[i].elt->name);
-			//replace("_", " ", token);
-			//ptr = token;
-			//copy_token(name, &ptr, &k);
-			token = s_x[j]->next_elt[i].elt->name;
-			replace("_", " ", token);
-			std::string::iterator b = token.begin();
-			std::string::iterator e = token.end();
-			std::string name;
-			CParser::copy_token(name, b, e);
-			if (strcmp(name.c_str(), surface_name) == 0)
-			{
-				match = true;
-				break;
-			}
-		}
-		if (!match) continue;
-
-		// surface matches, now match element or redox state
-		struct rxn_token *rxn_ptr;
-		for (rxn_ptr = s_x[j]->rxn_s->token + 1; rxn_ptr->s != NULL; rxn_ptr++)
-		{
-			if (redox && rxn_ptr->s->secondary)
-			{
-				token = rxn_ptr->s->secondary->elt->name;
-			}
-			else if (!redox && rxn_ptr->s->secondary)
-			{
-				token = rxn_ptr->s->secondary->elt->primary->elt->name;
-			}
-			else if (!redox && rxn_ptr->s->primary)
-			{
-				token = rxn_ptr->s->primary->elt->name;
-			}
-			else
-			{
-				continue;
-			}
-			if (strcmp(token.c_str(), total_name) == 0)
-			{
-				t += rxn_ptr->coef * s_x[j]->moles;
-				break;
-			}
-			else
-			// sum all sites in case total_name is a surface name without underscore surf ("Hfo_w", "Hfo")
-			{
-				if (rxn_ptr->s->type == SURF)
-				{
-					if (token.find("_") != std::string::npos)
-					{
-						token = token.substr(0, token.find("_"));
-					}
-					if (strcmp(token.c_str(), total_name) == 0)
-					{
-						t += rxn_ptr->coef * s_x[j]->moles;
-						break;
-					}
-				}
-			}
-		}
-	}
-	return t;
-}
-#endif
 /* ---------------------------------------------------------------------- */
 LDBLE Phreeqc::
 surf_total_no_redox(const char *total_name, const char *surface_name)
@@ -2618,7 +2370,7 @@ surf_total_no_redox(const char *total_name, const char *surface_name)
 	int i, j, k;
 	char name[MAX_LENGTH], token[MAX_LENGTH];
 	char surface_name_local[MAX_LENGTH];
-	char *ptr;
+	const char* cptr;
 
 	if (use.Get_surface_ptr() == NULL)
 		return (0);
@@ -2632,8 +2384,8 @@ surf_total_no_redox(const char *total_name, const char *surface_name)
 			continue;
 		strcpy(token, x[j]->master[0]->elt->name);
 		replace("_", " ", token);
-		ptr = token;
-		copy_token(name, &ptr, &k);
+		cptr = token;
+		copy_token(name, &cptr, &k);
 		if (surface_name != NULL)
 		{
 			if (strcmp(name, surface_name) == 0)
@@ -2652,7 +2404,7 @@ surf_total_no_redox(const char *total_name, const char *surface_name)
  */
 	count_elts = 0;
 	paren_count = 0;
-	for (j = 0; j < count_s_x; j++)
+	for (j = 0; j < (int)this->s_x.size(); j++)
 	{
 		if (s_x[j]->type != SURF)
 			continue;
@@ -2662,8 +2414,8 @@ surf_total_no_redox(const char *total_name, const char *surface_name)
 
 			strcpy(token, s_x[j]->next_elt[i].elt->name);
 			replace("_", " ", token);
-			ptr = token;
-			copy_token(name, &ptr, &k);
+			cptr = token;
+			copy_token(name, &cptr, &k);
 			if (strcmp(name, surface_name_local) == 0)
 			{
 /*
@@ -2675,12 +2427,7 @@ surf_total_no_redox(const char *total_name, const char *surface_name)
 			}
 		}
 	}
-	if (count_elts > 0)
-	{
-		qsort(elt_list, (size_t) count_elts,
-			  (size_t) sizeof(struct elt_list), elt_list_compare);
-		elt_list_combine();
-	}
+	elt_list_combine();
 /*
  *   Return totals
  */
@@ -2698,9 +2445,8 @@ LDBLE Phreeqc::
 total(const char *total_name)
 /* ---------------------------------------------------------------------- */
 {
-	struct master *master_ptr;
+	class master *master_ptr;
 	LDBLE t;
-	int i;
 
 	if (strcmp(total_name, "H") == 0)
 	{
@@ -2710,7 +2456,9 @@ total(const char *total_name)
 	{
 		return (total_o_x / mass_water_aq_x);
 	}
-	master_ptr = master_bsearch(total_name);
+	std::string noplus = total_name;
+	replace(noplus, "+", "");
+	master_ptr = master_bsearch(noplus.c_str());
 	t = 0.0;
 	if (master_ptr == NULL)
 	{
@@ -2746,8 +2494,8 @@ total(const char *total_name)
 		else
 		{
 			t = 0;
-			for (i = master_ptr->number + 1;
-				 (i < count_master && master[i]->elt->primary == master_ptr);
+			for (size_t i = master_ptr->number + 1;
+				 (i < (int)master.size() && master[i]->elt->primary == master_ptr);
 				 i++)
 			{
 				t += master[i]->total / mass_water_aq_x;
@@ -2768,9 +2516,8 @@ LDBLE Phreeqc::
 total_mole(const char *total_name)
 /* ---------------------------------------------------------------------- */
 {
-	struct master *master_ptr;
+	class master *master_ptr;
 	LDBLE t;
-	int i;
 
 	if (strcmp(total_name, "H") == 0)
 	{
@@ -2780,7 +2527,9 @@ total_mole(const char *total_name)
 	{
 		return (total_o_x);
 	}
-	master_ptr = master_bsearch(total_name);
+	std::string noplus = total_name;
+	replace(noplus, "+", "");
+	master_ptr = master_bsearch(noplus.c_str());
 	t = 0.0;
 	if (master_ptr == NULL)
 	{
@@ -2816,8 +2565,8 @@ total_mole(const char *total_name)
 		else
 		{
 			t = 0;
-			for (i = master_ptr->number + 1;
-				 (i < count_master && master[i]->elt->primary == master_ptr);
+			for (size_t i = master_ptr->number + 1;
+				 (i < master.size() && master[i]->elt->primary == master_ptr);
 				 i++)
 			{
 				t += master[i]->total;
@@ -2841,12 +2590,13 @@ get_edl_species(cxxSurfaceCharge & charge_ref)
 {
 
 	double mass_water_surface = charge_ref.Get_mass_water();
-	space((void **) ((void *) &sys), count_s_x, &max_sys, sizeof(struct system_species));
-	count_sys = 0;
-	for (int j = 0; j < count_s_x; j++)
+	sys.clear();
+	for (int j = 0; j < (int)this->s_x.size(); j++)
 	{
 		if (s_x[j]->type == H2O)
 		{
+			size_t count_sys = sys.size();
+			sys.resize(count_sys + 1);
 			sys[count_sys].name = string_duplicate(s_x[j]->name);
 			sys[count_sys].moles = mass_water_surface / gfw_water;
 			sys_tot += sys[count_sys].moles;
@@ -2854,6 +2604,8 @@ get_edl_species(cxxSurfaceCharge & charge_ref)
 		}
 		else if (s_x[j]->type < H2O)
 		{
+			size_t count_sys = sys.size();
+			sys.resize(count_sys + 1);
 			double molality = under(s_x[j]->lm);
 			double moles_excess = mass_water_aq_x * molality * charge_ref.Get_g_map()[s_x[j]->z].Get_g();
 			double moles_surface = mass_water_surface * molality + moles_excess;
@@ -2861,44 +2613,12 @@ get_edl_species(cxxSurfaceCharge & charge_ref)
 			sys[count_sys].moles = moles_surface;
 			sys_tot += sys[count_sys].moles;
 			count_sys++;
-#ifdef SKIP
-			double g = charge_ref.Get_g_map()[s_x[j]->z].Get_g();
-			double moles_excess = mass_water_aq_x * molality * (g * s_x[j]->erm_ddl +
-				mass_water_surface /
-				mass_water_aq_x * (s_x[j]->erm_ddl - 1));
-			double c = (mass_water_surface * molality + moles_excess) / mass_water_surface;
-			charge_ref.Get_dl_species_map()[s_x[j]->number] = c;
-#endif
 		}
 		else
 		{
 			continue;
 		}
 	}
-#ifdef SKIP
-/*
- *   Provides total moles in system and lists of species/phases in sort order
- */
-	int i;
-/*
- *   find total moles in aq, surface, and exchange
- */
-
-	for (i = 0; i < count_s_x; i++)
-	{
-		//if (s_x[i]->type != AQ)
-		if (s_x[i]->type > HPLUS)
-			continue;
-		sys[count_sys].name = string_duplicate(s_x[i]->name);
-		sys[count_sys].moles = s_x[i]->moles;
-		sys_tot += sys[count_sys].moles;
-		sys[count_sys].type = string_duplicate("aq");
-		count_sys++;
-		space((void **) ((void *) &sys), count_sys, &max_sys,
-			  sizeof(struct system_species));
-	}
-	
-#endif
 	return (OK);
 }
 /* ---------------------------------------------------------------------- */
@@ -2911,10 +2631,7 @@ edl_species(const char *surf_name, LDBLE * count, char ***names, LDBLE ** moles,
  */
 	int i;
 	sys_tot = 0;
-	count_sys = 0;
-	max_sys = 100;
-	space((void **) ((void *) &sys), INIT, &max_sys,
-		  sizeof(struct system_species));
+	sys.clear();
 	if (!(dl_type_x == cxxSurface::NO_DL))
 	{
 		cxxSurface *surface_ptr = use.Get_surface_ptr();
@@ -2933,37 +2650,38 @@ edl_species(const char *surf_name, LDBLE * count, char ***names, LDBLE ** moles,
 	/*
 	 *   Sort system species
 	 */
-	if (count_sys > 1)
+	if (sys.size() > 1)
 	{
-		qsort(sys, (size_t) count_sys,
-			  (size_t) sizeof(struct system_species), system_species_compare);
+		qsort(&sys[0], sys.size(),
+			  sizeof(class system_species), system_species_compare);
 	}
 	/*
 	 * malloc space
 	 */
-	*names = (char **) PHRQ_malloc((size_t) (count_sys + 1) * sizeof(char *));
+	*names = (char **) PHRQ_malloc((sys.size() + 1) * sizeof(char *));
 	if (names == NULL)
 		malloc_error();
-	*moles = (LDBLE *) PHRQ_malloc((size_t) (count_sys + 1) * sizeof(LDBLE));
+	*moles = (LDBLE *) PHRQ_malloc((sys.size() + 1) * sizeof(LDBLE));
 	if (moles == NULL)
 		malloc_error();
 
 	(*names)[0] = NULL;
 	(*moles)[0] = 0;
-	for (i = 0; i < count_sys; i++)
+	for (i = 0; i < (int)sys.size(); i++)
 	{
 		(*names)[i + 1] = sys[i].name;
 		(*moles)[i + 1] = sys[i].moles;
 	}
-	*count = (LDBLE) count_sys;
+	*count = (LDBLE)sys.size();
 
-	PHRQ_free(sys);
+	//PHRQ_free(sys);
+	sys.clear();
 	return (sys_tot);
 }				
 /* ---------------------------------------------------------------------- */
 LDBLE Phreeqc::
 system_total(const char *total_name, LDBLE * count, char ***names,
-			 char ***types, LDBLE ** moles)
+			 char ***types, LDBLE ** moles, int isort)
 /* ---------------------------------------------------------------------- */
 {
 /*
@@ -2972,10 +2690,7 @@ system_total(const char *total_name, LDBLE * count, char ***names,
 	int i;
 
 	sys_tot = 0;
-	count_sys = 0;
-	max_sys = 100;
-	space((void **) ((void *) &sys), INIT, &max_sys,
-		  sizeof(struct system_species));
+	sys.clear();
 	if (strcmp_nocase(total_name, "elements") == 0)
 	{
 		system_total_elements();
@@ -3026,28 +2741,34 @@ system_total(const char *total_name, LDBLE * count, char ***names,
 	/*
 	 *   Sort system species
 	 */
-	if (count_sys > 1)
+	if (sys.size() > 1 && isort == 0)
 	{
-		qsort(sys, (size_t) count_sys,
-			  (size_t) sizeof(struct system_species), system_species_compare);
+		qsort(&sys[0], sys.size(),
+			  sizeof(class system_species), system_species_compare);
+	}
+	else if (sys.size() > 1)
+	{
+		qsort(&sys[0], sys.size(),
+			sizeof(class system_species), system_species_compare_name);
 	}
 	/*
 	 * malloc space
 	 */
-	*names = (char **) PHRQ_malloc((size_t) (count_sys + 1) * sizeof(char *));
+	size_t count_sys = sys.size();
+	*names = (char **) PHRQ_malloc((count_sys + 1) * sizeof(char *));
 	if (names == NULL)
 		malloc_error();
-	*types = (char **) PHRQ_malloc((size_t) (count_sys + 1) * sizeof(char *));
+	*types = (char **) PHRQ_malloc((count_sys + 1) * sizeof(char *));
 	if (types == NULL)
 		malloc_error();
-	*moles = (LDBLE *) PHRQ_malloc((size_t) (count_sys + 1) * sizeof(LDBLE));
+	*moles = (LDBLE *) PHRQ_malloc((count_sys + 1) * sizeof(LDBLE));
 	if (moles == NULL)
 		malloc_error();
 
 	(*names)[0] = NULL;
 	(*types)[0] = NULL;
 	(*moles)[0] = 0;
-	for (i = 0; i < count_sys; i++)
+	for (i = 0; i < (int)count_sys; i++)
 	{
 		(*names)[i + 1] = sys[i].name;
 		(*types)[i + 1] = sys[i].type;
@@ -3057,7 +2778,7 @@ system_total(const char *total_name, LDBLE * count, char ***names,
 	if (strcmp_nocase(total_name, "elements") == 0)
 	{
 		sys_tot = 0;;
-		for (i = 0; i < count_sys; i++)
+		for (i = 0; i < (int)count_sys; i++)
 		{
 			if (strcmp(sys[i].type, "dis") == 0 &&
 				strstr(sys[i].name, "(") == NULL &&
@@ -3068,7 +2789,8 @@ system_total(const char *total_name, LDBLE * count, char ***names,
 			}
 		}
 	}
-	PHRQ_free(sys);
+	//PHRQ_free(sys);
+	sys.clear();
 	return (sys_tot);
 }
 
@@ -3100,7 +2822,7 @@ kinetics_formula(std::string kin_name, cxxNameDouble &stoichiometry)
 				{
 					// Try Phases
 					int l; 
-					struct phase *phase_ptr = phase_bsearch(it->first.c_str(), &l, FALSE);
+					class phase *phase_ptr = phase_bsearch(it->first.c_str(), &l, FALSE);
 					if (phase_ptr != NULL)
 					{
 						add_elt_list(phase_ptr->next_elt, it->second);
@@ -3110,20 +2832,13 @@ kinetics_formula(std::string kin_name, cxxNameDouble &stoichiometry)
 						// add formula
 						std::string name = it->first;
 						LDBLE coef = it->second;
-						char * temp_name = string_duplicate(name.c_str());
-						char *ptr = temp_name;
-						get_elts_in_species(&ptr, coef);
-						free_check_null(temp_name);
+						const char* cptr = &name[0];
+						get_elts_in_species(&cptr, coef);
 					}
 				}
 				formula.append(kin_name);
 				//elt_list[count_elts].elt = NULL;
-				if (count_elts > 0)
-				{
-					qsort(elt_list, (size_t) count_elts,
-						(size_t) sizeof(struct elt_list), elt_list_compare);
-					elt_list_combine();
-				}
+				elt_list_combine();
 				stoichiometry = elt_list_NameDouble();
 				break;
 			}
@@ -3143,7 +2858,7 @@ phase_formula(std::string phase_name, cxxNameDouble &stoichiometry)
 	std::string formula;
 
 	int j;
-	struct phase *phase_ptr = phase_bsearch(phase_name.c_str(), &j, FALSE);
+	class phase *phase_ptr = phase_bsearch(phase_name.c_str(), &j, FALSE);
 	if (phase_ptr != NULL)
 	{
 		formula.append(phase_ptr->formula);
@@ -3165,7 +2880,7 @@ species_formula(std::string phase_name, cxxNameDouble &stoichiometry)
 	stoichiometry.clear();
 	std::string formula;
 	formula = "none";
-	struct species *s_ptr = s_search(phase_name.c_str());
+	class species *s_ptr = s_search(phase_name.c_str());
 	if (s_ptr != NULL)
 	{
 		cxxNameDouble nd(s_ptr->next_elt);
@@ -3192,47 +2907,43 @@ int Phreeqc::
 system_total_elements(void)
 /* ---------------------------------------------------------------------- */
 {
-	int i, j;
+	int i;
 	LDBLE t;
 	char name[MAX_LENGTH];
-	struct master *master_ptr;
+	class master *master_ptr;
 
 	/*
 	 * Include H and O
 	 */
+	size_t count_sys = sys.size();
+	sys.resize(count_sys + 1);
 	sys[count_sys].name = string_duplicate("H");
 	sys[count_sys].moles = total_h_x;
 	sys_tot += sys[count_sys].moles;
 	sys[count_sys].type = string_duplicate("dis");
 	count_sys++;
-	space((void **) ((void *) &sys), count_sys, &max_sys,
-		  sizeof(struct system_species));
+	sys.resize(count_sys + 1);
 	sys[count_sys].name = string_duplicate("O");
 	sys[count_sys].moles = total_o_x;
 	sys_tot += sys[count_sys].moles;
 	sys[count_sys].type = string_duplicate("dis");
-	count_sys++;
-	space((void **) ((void *) &sys), count_sys, &max_sys,
-		  sizeof(struct system_species));
+	count_sys++;;
 	/*
 	 * Include H(1) and O(-2)
 	 */
+	sys.resize(count_sys + 1);
 	sys[count_sys].name = string_duplicate("H(1)");
 	sys[count_sys].moles = solution_sum_secondary("H(1)");
 	sys_tot += sys[count_sys].moles;
 	sys[count_sys].type = string_duplicate("dis");
 	count_sys++;
-	space((void **) ((void *) &sys), count_sys, &max_sys,
-		  sizeof(struct system_species));
+	sys.resize(count_sys + 1);
 	sys[count_sys].name = string_duplicate("O(-2)");
 	sys[count_sys].moles = solution_sum_secondary("O(-2)");
 	sys_tot += sys[count_sys].moles;
 	sys[count_sys].type = string_duplicate("dis");
 	count_sys++;
-	space((void **) ((void *) &sys), count_sys, &max_sys,
-		  sizeof(struct system_species));
-
-	for (i = 0; i < count_master; i++)
+	for (i = 0; i < (int)master.size(); i++)
 	{
 		master_ptr = master[i];
 		if (master_ptr->primary == TRUE && master_ptr->total_primary <= 0)
@@ -3271,7 +2982,7 @@ system_total_elements(void)
 			else
 			{
 				t = 0;
-				for (j = master_ptr->number + 1;
+				for (size_t j = master_ptr->number + 1;
 					 master[j]->elt->primary == master_ptr; j++)
 				{
 					t += master[j]->total;
@@ -3285,7 +2996,9 @@ system_total_elements(void)
 		{
 			t = master_ptr->total;
 		}
-		strcpy(name, master[i]->elt->name);
+		strcpy(name, master[i]->elt->name);			
+		count_sys = sys.size();
+		sys.resize(count_sys + 1);
 		sys[count_sys].name = string_duplicate(name);
 		sys[count_sys].moles = t;
 		sys_tot += sys[count_sys].moles;
@@ -3301,10 +3014,6 @@ system_total_elements(void)
 		{
 			sys[count_sys].type = string_duplicate("surf");
 		}
-		count_sys++;
-		space((void **) ((void *) &sys), count_sys, &max_sys,
-			  sizeof(struct system_species));
-
 	}
 	return (OK);
 }
@@ -3316,11 +3025,11 @@ system_total_si(void)
 {
 	int i;
 	LDBLE si, iap;
-	struct rxn_token *rxn_ptr;
+	class rxn_token *rxn_ptr;
 	char name[MAX_LENGTH];
 
 	sys_tot = -999.9;
-	for (i = 0; i < count_phases; i++)
+	for (i = 0; i < (int)phases.size(); i++)
 	{
 		if (phases[i]->in == FALSE || phases[i]->type != SOLID)
 			continue;
@@ -3328,21 +3037,20 @@ system_total_si(void)
  *   Print saturation index
  */
 		iap = 0.0;
-		for (rxn_ptr = phases[i]->rxn_x->token + 1; rxn_ptr->s != NULL;
+		for (rxn_ptr = &phases[i]->rxn_x.token[0] + 1; rxn_ptr->s != NULL;
 			 rxn_ptr++)
 		{
 			iap += rxn_ptr->s->la * rxn_ptr->coef;
 		}
 		si = -phases[i]->lk + iap;
 		strcpy(name, phases[i]->name);
+		size_t count_sys = sys.size();
+		sys.resize(count_sys + 1);
 		sys[count_sys].name = string_duplicate(name);
 		sys[count_sys].moles = si;
 		if (si > sys_tot)
 			sys_tot = si;
 		sys[count_sys].type = string_duplicate("phase");
-		count_sys++;
-		space((void **) ((void *) &sys), count_sys, &max_sys,
-			  sizeof(struct system_species));
 	}
 	return (OK);
 }
@@ -3359,18 +3067,17 @@ system_total_aq(void)
 /*
  *   find total moles in aq, surface, and exchange
  */
-	for (i = 0; i < count_s_x; i++)
+	for (i = 0; i < (int)this->s_x.size(); i++)
 	{
 		//if (s_x[i]->type != AQ)
 		if (s_x[i]->type > HPLUS)
 			continue;
+		size_t count_sys = sys.size();
+		sys.resize(count_sys + 1);
 		sys[count_sys].name = string_duplicate(s_x[i]->name);
 		sys[count_sys].moles = s_x[i]->moles;
 		sys_tot += sys[count_sys].moles;
 		sys[count_sys].type = string_duplicate("aq");
-		count_sys++;
-		space((void **) ((void *) &sys), count_sys, &max_sys,
-			  sizeof(struct system_species));
 	}
 	return (OK);
 }
@@ -3387,19 +3094,18 @@ system_total_ex(void)
 /*
  *   find total moles in aq, surface, and exchange
  */
-	for (i = 0; i < count_s_x; i++)
+	for (i = 0; i < (int)this->s_x.size(); i++)
 	{
 		if (s_x[i]->type != EX)
 			continue;
 		if (s_x[i]->primary != NULL)
 			continue;
+		size_t count_sys = sys.size();
+		sys.resize(count_sys + 1);
 		sys[count_sys].name = string_duplicate(s_x[i]->name);
 		sys[count_sys].moles = s_x[i]->moles;
 		sys_tot += sys[count_sys].moles;
 		sys[count_sys].type = string_duplicate("ex");
-		count_sys++;
-		space((void **) ((void *) &sys), count_sys, &max_sys,
-			  sizeof(struct system_species));
 	}
 	return (OK);
 }
@@ -3416,17 +3122,16 @@ system_total_surf(void)
 /*
  *   find total moles in aq, surface, and exchange
  */
-	for (i = 0; i < count_s_x; i++)
+	for (i = 0; i < (int)this->s_x.size(); i++)
 	{
 		if (s_x[i]->type != SURF)
 			continue;
+		size_t count_sys = sys.size();
+		sys.resize(count_sys + 1);
 		sys[count_sys].name = string_duplicate(s_x[i]->name);
 		sys[count_sys].moles = s_x[i]->moles;
 		sys_tot += sys[count_sys].moles;
 		sys[count_sys].type = string_duplicate("surf");
-		count_sys++;
-		space((void **) ((void *) &sys), count_sys, &max_sys,
-			  sizeof(struct system_species));
 	}
 	return (OK);
 }
@@ -3448,16 +3153,15 @@ system_total_gas(void)
 	cxxGasPhase *gas_phase_ptr = use.Get_gas_phase_ptr();
 	for (size_t j = 0; j < gas_phase_ptr->Get_gas_comps().size(); j++)
 	{
-		struct phase *phase_ptr = phase_bsearch(gas_phase_ptr->Get_gas_comps()[j].Get_phase_name().c_str(), 
+		class phase *phase_ptr = phase_bsearch(gas_phase_ptr->Get_gas_comps()[j].Get_phase_name().c_str(), 
 			&i, FALSE);
 		assert(phase_ptr);
+		size_t count_sys = sys.size();
+		sys.resize(count_sys + 1);
 		sys[count_sys].name = string_duplicate(phase_ptr->name);
 		sys[count_sys].moles = phase_ptr->moles_x;
 		sys_tot += sys[count_sys].moles;
 		sys[count_sys].type = string_duplicate("gas");
-		count_sys++;
-		space((void **) ((void *) &sys), count_sys, &max_sys,
-			  sizeof(struct system_species));
 	}
 	return (OK);
 }
@@ -3477,15 +3181,13 @@ system_total_equi(void)
 	{
 			cxxPPassemblageComp *comp_ptr = &(it->second);
 			int l;
-			struct phase *phase_ptr = phase_bsearch(comp_ptr->Get_name().c_str(), &l, FALSE);
+			class phase *phase_ptr = phase_bsearch(comp_ptr->Get_name().c_str(), &l, FALSE);
+			size_t count_sys = sys.size();
+			sys.resize(count_sys + 1);
 			sys[count_sys].name = string_duplicate(phase_ptr->name);
-			//sys[count_sys].moles = comp_ptr->Get_moles();
 			sys[count_sys].moles = equi_phase(sys[count_sys].name);
 			sys_tot += sys[count_sys].moles;
 			sys[count_sys].type = string_duplicate("equi");
-			count_sys++;
-			space((void **) ((void *) &sys), count_sys, &max_sys,
-				  sizeof(struct system_species));
 	}
 	return (OK);
 }
@@ -3502,14 +3204,13 @@ system_total_kin(void)
 	std::vector <cxxKineticsComp> comps = use.Get_kinetics_ptr()->Get_kinetics_comps();
 	for  (size_t i=0 ; i < comps.size(); i++)
 	{
-			cxxKineticsComp *comp_ptr = &comps[i]; 
+			cxxKineticsComp *comp_ptr = &comps[i];
+			size_t count_sys = sys.size();
+			sys.resize(count_sys + 1);
 			sys[count_sys].name = string_duplicate(comp_ptr->Get_rate_name().c_str());
 			sys[count_sys].moles = comp_ptr->Get_m();
 			sys_tot += sys[count_sys].moles;
 			sys[count_sys].type = string_duplicate("kin");
-			count_sys++;
-			space((void **) ((void *) &sys), count_sys, &max_sys,
-				  sizeof(struct system_species));
 	}
 	return (OK);
 }
@@ -3535,14 +3236,13 @@ system_total_ss(void)
 		{
 			cxxSScomp *comp_ptr = &(ss_ptr->Get_ss_comps()[i]);
 			int l;
-			struct phase *phase_ptr = phase_bsearch(comp_ptr->Get_name().c_str(), &l, FALSE);
+			class phase *phase_ptr = phase_bsearch(comp_ptr->Get_name().c_str(), &l, FALSE);
+			size_t count_sys = sys.size();
+			sys.resize(count_sys + 1);
 			sys[count_sys].name = string_duplicate(phase_ptr->name);
 			sys[count_sys].moles = comp_ptr->Get_moles();
 			sys_tot += sys[count_sys].moles;
 			sys[count_sys].type = string_duplicate("s_s");
-			count_sys++;
-			space((void **) ((void *) &sys), count_sys, &max_sys,
-				  sizeof(struct system_species));
 		}
 	}
 	return (OK);
@@ -3562,18 +3262,13 @@ system_total_elt(const char *total_name)
 /*
  *   find total moles in aq, surface, and exchange
  */
-	for (i = 0; i < count_s_x; i++)
+	for (i = 0; i < (int)this->s_x.size(); i++)
 	{
 		count_elts = 0;
 		paren_count = 0;
 		add_elt_list(s_x[i]->next_elt, s_x[i]->moles);
 
-		if (count_elts > 0)
-		{
-			qsort(elt_list, (size_t) count_elts,
-				(size_t) sizeof(struct elt_list), elt_list_compare);
-			elt_list_combine();
-		}
+		elt_list_combine();
 		/*
 		 *   Look for element
 		 */
@@ -3581,6 +3276,8 @@ system_total_elt(const char *total_name)
 		{
 			if (strcmp(elt_list[j].elt->name, total_name) == 0)
 			{
+				size_t count_sys = sys.size();
+				sys.resize(count_sys + 1);
 				sys[count_sys].name = string_duplicate(s_x[i]->name);
 				sys[count_sys].moles = elt_list[j].coef;
 				sys_tot += sys[count_sys].moles;
@@ -3615,9 +3312,6 @@ system_total_elt(const char *total_name)
 				{
 					error_msg("System_total", STOP);
 				}
-				count_sys++;
-				space((void **) ((void *) &sys), count_sys, &max_sys,
-					  sizeof(struct system_species));
 				break;
 			}
 		}
@@ -3641,7 +3335,7 @@ system_total_elt(const char *total_name)
 			mass_water_surface = charge_ptr->Get_mass_water();
 			count_elts = 0;
 			paren_count = 0;
-			for (j = 0; j < count_s_x; j++)
+			for (j = 0; j < (int)this->s_x.size(); j++)
 			{
 				if (s_x[j]->type > HPLUS)
 					continue;
@@ -3657,12 +3351,7 @@ system_total_elt(const char *total_name)
 				 */
 				add_elt_list(s_x[j]->next_elt, moles_surface);
 			}
-			if (count_elts > 0)
-			{
-				qsort(elt_list, (size_t) count_elts,
-					  (size_t) sizeof(struct elt_list), elt_list_compare);
-				elt_list_combine();
-			}
+			elt_list_combine();
 			/*
 			 *   Print totals
 			 */
@@ -3670,15 +3359,14 @@ system_total_elt(const char *total_name)
 			{
 				if (strcmp(elt_list[j].elt->name, total_name) == 0)
 				{
+					size_t count_sys = sys.size();
+					sys.resize(count_sys + 1);
 					strcpy(name, x[k]->master[0]->elt->name);
 					replace("_psi", "", name);
 					sys[count_sys].name = string_duplicate(name);
 					sys[count_sys].moles = elt_list[j].coef;
 					sys_tot += sys[count_sys].moles;
 					sys[count_sys].type = string_duplicate("diff");
-					count_sys++;
-					space((void **) ((void *) &sys), count_sys, &max_sys,
-						  sizeof(struct system_species));
 					break;
 				}
 			}
@@ -3702,27 +3390,20 @@ system_total_elt(const char *total_name)
 			count_elts = 0;
 			paren_count = 0;
 			int j;
-			//struct phase * phase_ptr = phase_bsearch(x[i]->pp_assemblage_comp_name, &j, FALSE);
-			struct phase * phase_ptr = x[i]->phase;
+			//class phase * phase_ptr = phase_bsearch(x[i]->pp_assemblage_comp_name, &j, FALSE);
+			class phase * phase_ptr = x[i]->phase;
 			add_elt_list(phase_ptr->next_elt, x[i]->moles);
-			if (count_elts > 0)
-			{
-				qsort(elt_list, (size_t) count_elts,
-					  (size_t) sizeof(struct elt_list), elt_list_compare);
-				elt_list_combine();
-			}
+			elt_list_combine();
 			for (j = 0; j < count_elts; j++)
 			{
 				if (strcmp(elt_list[j].elt->name, total_name) == 0)
 				{
-					sys[count_sys].name =
-						string_duplicate(phase_ptr->name);
+					size_t count_sys = sys.size();
+					sys.resize(count_sys + 1);
+					sys[count_sys].name = string_duplicate(phase_ptr->name);
 					sys[count_sys].moles = elt_list[j].coef;
 					sys_tot += sys[count_sys].moles;
 					sys[count_sys].type = string_duplicate("equi");
-					count_sys++;
-					space((void **) ((void *) &sys), count_sys, &max_sys,
-						  sizeof(struct system_species));
 					break;
 				}
 			}
@@ -3743,30 +3424,23 @@ system_total_elt(const char *total_name)
 				{
 					cxxSScomp *comp_ptr = &(ss_ptr->Get_ss_comps()[i]);
 					int l;
-					struct phase *phase_ptr = phase_bsearch(comp_ptr->Get_name().c_str(), &l, FALSE);
+					class phase *phase_ptr = phase_bsearch(comp_ptr->Get_name().c_str(), &l, FALSE);
 					count_elts = 0;
 					paren_count = 0;
 					add_elt_list(phase_ptr->next_elt,
 								 comp_ptr->Get_moles());
-					if (count_elts > 0)
-					{
-						qsort(elt_list, (size_t) count_elts,
-							  (size_t) sizeof(struct elt_list),
-							  elt_list_compare);
-						elt_list_combine();
-					}
+					elt_list_combine();
 					for (j = 0; j < count_elts; j++)
 					{
 						if (strcmp(elt_list[j].elt->name, total_name) == 0)
 						{
+							size_t count_sys = sys.size();
+							sys.resize(count_sys + 1);
 							sys[count_sys].name =
 								string_duplicate(phase_ptr->name);
 							sys[count_sys].moles = elt_list[j].coef;
 							sys_tot += sys[count_sys].moles;
 							sys[count_sys].type = string_duplicate("s_s");
-							count_sys++;
-							space((void **) ((void *) &sys), count_sys,
-								  &max_sys, sizeof(struct system_species));
 							break;
 						}
 					}
@@ -3782,7 +3456,7 @@ system_total_elt(const char *total_name)
 		cxxGasPhase *gas_phase_ptr = use.Get_gas_phase_ptr();
 		for (size_t i = 0; i < gas_phase_ptr->Get_gas_comps().size(); i++)
 		{
-			struct phase *phase_ptr = 
+			class phase *phase_ptr = 
 				phase_bsearch(gas_phase_ptr->Get_gas_comps()[i].Get_phase_name().c_str(), &k, FALSE);
 			assert(phase_ptr);
 			if (phase_ptr->in == TRUE)
@@ -3790,12 +3464,7 @@ system_total_elt(const char *total_name)
 				count_elts = 0;
 				paren_count = 0;
 				add_elt_list(phase_ptr->next_elt, phase_ptr->moles_x);
-				if (count_elts > 0)
-				{
-					qsort(elt_list, (size_t) count_elts,
-						  (size_t) sizeof(struct elt_list), elt_list_compare);
-					elt_list_combine();
-				}
+				elt_list_combine();
 				/*
 				 *   Look for element
 				 */
@@ -3803,13 +3472,12 @@ system_total_elt(const char *total_name)
 				{
 					if (strcmp(elt_list[j].elt->name, total_name) == 0)
 					{
+						size_t count_sys = sys.size();
+						sys.resize(count_sys + 1);
 						sys[count_sys].name = string_duplicate(phase_ptr->name);
 						sys[count_sys].moles = elt_list[j].coef;
 						sys_tot += sys[count_sys].moles;
 						sys[count_sys].type = string_duplicate("gas");
-						count_sys++;
-						space((void **) ((void *) &sys), count_sys, &max_sys,
-							  sizeof(struct system_species));
 						break;
 					}
 				}
@@ -3834,11 +3502,11 @@ system_total_elt_secondary(const char *total_name)
 /*
  *   find total moles in aq, surface, and exchange
  */
-	for (i = 0; i < count_s_x; i++)
+	for (i = 0; i < (int)this->s_x.size(); i++)
 	{
 		count_elts = 0;
 		paren_count = 0;
-		if (s_x[i]->next_secondary != NULL)
+		if (s_x[i]->next_secondary.size() != 0)
 		{
 			add_elt_list(s_x[i]->next_secondary, s_x[i]->moles);
 		}
@@ -3846,12 +3514,7 @@ system_total_elt_secondary(const char *total_name)
 		{
 			add_elt_list(s_x[i]->next_sys_total, s_x[i]->moles);
 		}
-		if (count_elts > 0)
-		{
-			qsort(elt_list, (size_t) count_elts,
-				  (size_t) sizeof(struct elt_list), elt_list_compare);
-			elt_list_combine();
-		}
+		elt_list_combine();
 		/*
 		 *   Look for element
 		 */
@@ -3859,6 +3522,8 @@ system_total_elt_secondary(const char *total_name)
 		{
 			if (strcmp(elt_list[j].elt->name, total_name) == 0)
 			{
+				size_t count_sys = sys.size();
+				sys.resize(count_sys + 1);
 				sys[count_sys].name = string_duplicate(s_x[i]->name);
 				sys[count_sys].moles = elt_list[j].coef;
 				sys_tot += sys[count_sys].moles;
@@ -3888,9 +3553,6 @@ system_total_elt_secondary(const char *total_name)
 				{
 					error_msg("System_total", STOP);
 				}
-				count_sys++;
-				space((void **) ((void *) &sys), count_sys, &max_sys,
-					  sizeof(struct system_species));
 				break;
 			}
 		}
@@ -3913,11 +3575,11 @@ system_total_elt_secondary(const char *total_name)
 			 */
 			mass_water_surface = charge_ptr->Get_mass_water();
 			sum = 0;
-			for (j = 0; j < count_s_x; j++)
+			for (j = 0; j < (int)this->s_x.size(); j++)
 			{
 				count_elts = 0;
 				paren_count = 0;
-				if (s_x[i]->next_secondary != NULL)
+				if (s_x[i]->next_secondary.size() != 0)
 				{
 					add_elt_list(s_x[i]->next_secondary, 1);
 				}
@@ -3946,13 +3608,12 @@ system_total_elt_secondary(const char *total_name)
 					continue;
 				strcpy(name, x[k]->master[0]->elt->name);
 				replace("_psi", "", name);
+				size_t count_sys = sys.size();
+				sys.resize(count_sys + 1);
 				sys[count_sys].name = string_duplicate(name);
 				sys[count_sys].moles = sum;
 				sys_tot += sys[count_sys].moles;
 				sys[count_sys].type = string_duplicate("diff");
-				count_sys++;
-				space((void **) ((void *) &sys), count_sys, &max_sys,
-					  sizeof(struct system_species));
 				break;
 			}
 		}
@@ -3975,27 +3636,21 @@ system_total_elt_secondary(const char *total_name)
 			count_elts = 0;
 			paren_count = 0;
 			int j;
-			//struct phase * phase_ptr = phase_bsearch(x[i]->pp_assemblage_comp_name, &j, FALSE);
-			struct phase * phase_ptr = x[i]->phase;
+			//class phase * phase_ptr = phase_bsearch(x[i]->pp_assemblage_comp_name, &j, FALSE);
+			class phase * phase_ptr = x[i]->phase;
 			add_elt_list(phase_ptr->next_sys_total,	 x[i]->moles);
-			if (count_elts > 0)
-			{
-				qsort(elt_list, (size_t) count_elts,
-					  (size_t) sizeof(struct elt_list), elt_list_compare);
-				elt_list_combine();
-			}
+			elt_list_combine();
 			for (j = 0; j < count_elts; j++)
 			{
 				if (strcmp(elt_list[j].elt->name, total_name) == 0)
 				{
+					size_t count_sys = sys.size();
+					sys.resize(count_sys + 1);
 					sys[count_sys].name =
 						string_duplicate(phase_ptr->name);
 					sys[count_sys].moles = elt_list[j].coef;
 					sys_tot += sys[count_sys].moles;
 					sys[count_sys].type = string_duplicate("equi");
-					count_sys++;
-					space((void **) ((void *) &sys), count_sys, &max_sys,
-						  sizeof(struct system_species));
 					break;
 				}
 			}
@@ -4016,30 +3671,23 @@ system_total_elt_secondary(const char *total_name)
 				{
 					cxxSScomp *comp_ptr = &(ss_ptr->Get_ss_comps()[k]);
 					int l;
-					struct phase *phase_ptr = phase_bsearch(comp_ptr->Get_name().c_str(), &l, FALSE);
+					class phase *phase_ptr = phase_bsearch(comp_ptr->Get_name().c_str(), &l, FALSE);
 					count_elts = 0;
 					paren_count = 0;
 					add_elt_list(phase_ptr->next_sys_total,
 								 comp_ptr->Get_moles());
-					if (count_elts > 0)
-					{
-						qsort(elt_list, (size_t) count_elts,
-							  (size_t) sizeof(struct elt_list),
-							  elt_list_compare);
-						elt_list_combine();
-					}
+					elt_list_combine();
 					for (j = 0; j < count_elts; j++)
 					{
 						if (strcmp(elt_list[j].elt->name, total_name) == 0)
 						{
+							size_t count_sys = sys.size();
+							sys.resize(count_sys + 1);
 							sys[count_sys].name =
 								string_duplicate(phase_ptr->name);
 							sys[count_sys].moles = elt_list[j].coef;
 							sys_tot += sys[count_sys].moles;
 							sys[count_sys].type = string_duplicate("s_s");
-							count_sys++;
-							space((void **) ((void *) &sys), count_sys,
-								  &max_sys, sizeof(struct system_species));
 							break;
 						}
 					}
@@ -4055,7 +3703,7 @@ system_total_elt_secondary(const char *total_name)
 		cxxGasPhase *gas_phase_ptr = use.Get_gas_phase_ptr();
 		for (size_t j = 0; j < gas_phase_ptr->Get_gas_comps().size(); j++)	
 		{
-			struct phase *phase_ptr = 
+			class phase *phase_ptr = 
 				phase_bsearch(gas_phase_ptr->Get_gas_comps()[j].Get_phase_name().c_str(), &i, FALSE);
 			assert(phase_ptr);
 			if (phase_ptr->in == TRUE)
@@ -4065,12 +3713,7 @@ system_total_elt_secondary(const char *total_name)
 				add_elt_list(phase_ptr->next_sys_total,
 							 phase_ptr->moles_x);
 
-				if (count_elts > 0)
-				{
-					qsort(elt_list, (size_t) count_elts,
-						  (size_t) sizeof(struct elt_list), elt_list_compare);
-					elt_list_combine();
-				}
+				elt_list_combine();
 				/*
 				 *   Look for element
 				 */
@@ -4078,14 +3721,13 @@ system_total_elt_secondary(const char *total_name)
 				{
 					if (strcmp(elt_list[j1].elt->name, total_name) == 0)
 					{
+						size_t count_sys = sys.size();
+						sys.resize(count_sys + 1);
 						sys[count_sys].name =
 							string_duplicate(phase_ptr->name);
 						sys[count_sys].moles = elt_list[j1].coef;
 						sys_tot += sys[count_sys].moles;
 						sys[count_sys].type = string_duplicate("gas");
-						count_sys++;
-						space((void **) ((void *) &sys), count_sys, &max_sys,
-							  sizeof(struct system_species));
 						break;
 					}
 				}
@@ -4144,13 +3786,13 @@ solution_sum_secondary(const char *total_name)
  *   find total moles in aq, surface, and exchange
  */
 	sum = 0;
-	for (i = 0; i < count_s_x; i++)
+	for (i = 0; i < (int)this->s_x.size(); i++)
 	{
 		if (s_x[i]->type > H2O)
 			continue;
 		count_elts = 0;
 		paren_count = 0;
-		if (s_x[i]->next_secondary != NULL)
+		if (s_x[i]->next_secondary.size() != 0)
 		{
 			add_elt_list(s_x[i]->next_secondary, s_x[i]->moles);
 		}
@@ -4158,12 +3800,7 @@ solution_sum_secondary(const char *total_name)
 		{
 			add_elt_list(s_x[i]->next_sys_total, s_x[i]->moles);
 		}
-		if (count_elts > 0)
-		{
-			qsort(elt_list, (size_t) count_elts,
-				  (size_t) sizeof(struct elt_list), elt_list_compare);
-			elt_list_combine();
-		}
+		elt_list_combine();
 		/*
 		 *   Look for element
 		 */
@@ -4184,16 +3821,26 @@ int Phreeqc::
 system_species_compare(const void *ptr1, const void *ptr2)
 /* ---------------------------------------------------------------------- */
 {
-	const struct system_species *a, *b;
+	const class system_species *a, *b;
 
-	a = (const struct system_species *) ptr1;
-	b = (const struct system_species *) ptr2;
+	a = (const class system_species *) ptr1;
+	b = (const class system_species *) ptr2;
 	if (a->moles < b->moles)
 		return (1);
 	if (a->moles > b->moles)
 		return (-1);
 	return (0);
 }
+int Phreeqc::
+system_species_compare_name(const void* ptr1, const void* ptr2)
+/* ---------------------------------------------------------------------- */
+{
+	const class system_species* a, * b;
+
+	a = (const class system_species*)ptr1;
+	b = (const class system_species*)ptr2;
+	return (strncmp(a->name, b->name, MAX_LENGTH));
+}
 
 /* ---------------------------------------------------------------------- */
 int Phreeqc::
@@ -4236,7 +3883,7 @@ system_total_solids(cxxExchange *exchange_ptr,
 			{
 				cxxSScomp *comp_ptr = &(ss_ptr->Get_ss_comps()[j]);
 				int l;
-				struct phase *phase_ptr = phase_bsearch(comp_ptr->Get_name().c_str(), &l, FALSE);
+				class phase *phase_ptr = phase_bsearch(comp_ptr->Get_name().c_str(), &l, FALSE);
 				add_elt_list(phase_ptr->next_elt,
 							 comp_ptr->Get_moles());
 			}
@@ -4247,7 +3894,7 @@ system_total_solids(cxxExchange *exchange_ptr,
 		for (size_t j = 0; j < gas_phase_ptr->Get_gas_comps().size(); j++)
 		{
 			int i;
-			struct phase *phase_ptr = 
+			class phase *phase_ptr = 
 				phase_bsearch(gas_phase_ptr->Get_gas_comps()[j].Get_phase_name().c_str(), &i, FALSE);
 			add_elt_list(phase_ptr->next_elt, gas_phase_ptr->Get_gas_comps()[j].Get_moles());
 		}
@@ -4259,18 +3906,12 @@ system_total_solids(cxxExchange *exchange_ptr,
 		for ( ; it != pp_assemblage_ptr->Get_pp_assemblage_comps().end(); it++)
 		{
 			int j;
-			struct phase * phase_ptr = phase_bsearch(it->first.c_str(), &j, FALSE);
+			class phase * phase_ptr = phase_bsearch(it->first.c_str(), &j, FALSE);
 			add_elt_list(phase_ptr->next_elt,
 						 it->second.Get_moles());
 		}
 	}
-
-	if (count_elts > 0)
-	{
-		qsort(elt_list, (size_t) count_elts,
-			  (size_t) sizeof(struct elt_list), elt_list_compare);
-		elt_list_combine();
-	}
+	elt_list_combine();
 	return (OK);
 }
 
@@ -4283,7 +3924,7 @@ iso_value(const char *total_name)
 	strcpy(token, "");
 	strcpy(my_total_name, total_name);
 	while (replace(" ","_",my_total_name));
-	for (j = 0; j < count_isotope_ratio; j++)
+	for (j = 0; j < (int)isotope_ratio.size(); j++)
 	{
 		if (isotope_ratio[j]->ratio == MISSING)
 			continue;
@@ -4297,7 +3938,7 @@ iso_value(const char *total_name)
 	strcat(token,"R(");
 	strcat(token,my_total_name);
 	strcat(token,")");
-	for (j = 0; j < count_isotope_ratio; j++)
+	for (j = 0; j < (int)isotope_ratio.size(); j++)
 	{
 		if (isotope_ratio[j]->ratio == MISSING)
 			continue;
@@ -4313,13 +3954,13 @@ iso_unit(const char *total_name)
 {
 	int j;
 	char token[MAX_LENGTH], unit[MAX_LENGTH];
-	struct master_isotope *master_isotope_ptr;
+	class master_isotope *master_isotope_ptr;
 	char my_total_name[MAX_LENGTH];
 	strcpy(token, "");
 	strcpy(my_total_name, total_name);
 	while (replace(" ","_",my_total_name));
 	strcpy(unit, "unknown");
-	for (j = 0; j < count_isotope_ratio; j++)
+	for (j = 0; j < (int)isotope_ratio.size(); j++)
 	{
 		if (isotope_ratio[j]->ratio == MISSING)
 			continue;
@@ -4338,7 +3979,7 @@ iso_unit(const char *total_name)
 	strcat(token,"R(");
 	strcat(token,my_total_name);
 	strcat(token,")");
-	for (j = 0; j < count_isotope_ratio; j++)
+	for (j = 0; j < (int)isotope_ratio.size(); j++)
 	{
 		if (isotope_ratio[j]->ratio == MISSING)
 			continue;
@@ -4355,7 +3996,7 @@ iso_unit(const char *total_name)
 }
 
 int Phreeqc::
-basic_compile(char *commands, void **lnbase, void **vbase, void **lpbase)
+basic_compile(const char *commands, void **lnbase, void **vbase, void **lpbase)
 {
 	return this->basic_interpreter->basic_compile(commands, lnbase, vbase, lpbase);
 }
@@ -4370,6 +4011,7 @@ void Phreeqc::
 basic_free(void)
 {
 	delete this->basic_interpreter;
+	this->basic_interpreter = NULL;
 }
 
 #if defined(SWIG) || defined(SWIG_IPHREEQC)
diff --git a/cl1.cpp b/cl1.cpp
index ce47b201..107a8ad9 100644
--- a/cl1.cpp
+++ b/cl1.cpp
@@ -10,6 +10,14 @@
 #define CHECK_ERRORS
  */
 
+#if defined(PHREEQCI_GUI)
+#ifdef _DEBUG
+#define new DEBUG_NEW
+#undef THIS_FILE
+static char THIS_FILE[] = __FILE__;
+#endif
+#endif
+
 int Phreeqc::
 cl1(int k, int l, int m, int n,
 	int l_nklmd, int l_n2d,
@@ -30,8 +38,8 @@ cl1(int k, int l, int m, int n,
 	LDBLE xmin, xmax;
 	int iout = 0;
 	// static i runs faster on windows
-	register int i, j;
-	register LDBLE l_z;
+	int i, j;
+	LDBLE l_z;
 	int maxit, n1, n2;
 	LDBLE pivot;
 	int ia, ii, kk, nk, js;
@@ -188,12 +196,8 @@ cl1(int k, int l, int m, int n,
 	output_msg(sformatf( "Set up phase 1 costs\n"));
 #endif
 /* Zero first row of cu and iu */
-	memcpy((void *) &(l_cu[0]), (void *) &(scratch[0]),
-		   (size_t) nklm * sizeof(LDBLE));
-	for (j = 0; j < nklm; ++j)
-	{
-		l_iu[j] = 0;
-	}
+	memset(&l_cu[0], 0, (size_t)nklm * sizeof(LDBLE));
+	memset(&l_iu[0], 0, (size_t)nklm * sizeof(int));
 /* L40: */
 #ifdef DEBUG_CL1
 	output_msg(sformatf( "L40\n"));
@@ -849,48 +853,29 @@ cl1_space(int check, int l_n2d, int klm, int l_nklmd)
 {
 	if (check == 1)
 	{
-		if (x_arg == NULL)
+		if ((size_t)l_n2d > x_arg.size())
 		{
-			x_arg = (LDBLE *) PHRQ_malloc((size_t) (l_n2d * sizeof(LDBLE)));
+			x_arg.resize((size_t)l_n2d);
 		}
-		else if (l_n2d > x_arg_max)
-		{
-			x_arg =
-				(LDBLE *) PHRQ_realloc(x_arg, (size_t) (l_n2d * sizeof(LDBLE)));
-			x_arg_max = l_n2d;
-		}
-		if (x_arg == NULL)
-			malloc_error();
-		zero_double(x_arg, l_n2d);
+		memset(&x_arg[0], 0, sizeof(double) * (size_t)l_n2d);
 
-		if (res_arg == NULL)
+		if ((size_t)klm > res_arg.size())
 		{
-			res_arg = (LDBLE *) PHRQ_malloc((size_t) ((klm) * sizeof(LDBLE)));
+			res_arg.resize((size_t)klm);
 		}
-		else if (klm > res_arg_max)
+		memset(&res_arg[0], 0, sizeof(double) * (size_t)klm);
+	}
+	if (l_nklmd > 0)
+	{
+		if ((size_t)l_nklmd > scratch.size())
 		{
-			res_arg =
-				(LDBLE *) PHRQ_realloc(res_arg,
-									   (size_t) ((klm) * sizeof(LDBLE)));
-			res_arg_max = klm;
+			scratch.resize(l_nklmd);
 		}
-		if (res_arg == NULL)
-			malloc_error();
-		zero_double(res_arg, klm);
+		memset(&scratch[0], 0, sizeof(double) * (size_t)l_nklmd);
 	}
-
-/* Make scratch space */
-	if (scratch == NULL)
+	else if (scratch.size() == 0)
 	{
-		scratch = (LDBLE *) PHRQ_malloc((size_t) l_nklmd * sizeof(LDBLE));
+		scratch.resize(1);
+		memset(&scratch[0], 0, sizeof(double));
 	}
-	else if (l_nklmd > scratch_max)
-	{
-		scratch =
-			(LDBLE *) PHRQ_realloc(scratch, (size_t) l_nklmd * sizeof(LDBLE));
-		scratch_max = l_nklmd;
-	}
-	if (scratch == NULL)
-		malloc_error();
-	zero_double(scratch, l_nklmd);
 }
diff --git a/cl1mp.cpp b/cl1mp.cpp
index 0d1d2d1d..79767406 100644
--- a/cl1mp.cpp
+++ b/cl1mp.cpp
@@ -14,6 +14,13 @@
 #define CHECK_ERRORS
  */
 
+#if defined(PHREEQCI_GUI)
+#ifdef _DEBUG
+#define new DEBUG_NEW
+#undef THIS_FILE
+static char THIS_FILE[] = __FILE__;
+#endif
+#endif
 
 int Phreeqc::
 cl1mp(int k, int l, int m, int n,
diff --git a/class_main.cpp b/class_main.cpp
index 88e19156..74721e86 100644
--- a/class_main.cpp
+++ b/class_main.cpp
@@ -11,6 +11,15 @@
 #include "cxxKinetics.h"
 //#include <sys/signal.h>
 //#include <fenv.h>
+
+#if defined(PHREEQCI_GUI)
+#ifdef _DEBUG
+#define new DEBUG_NEW
+#undef THIS_FILE
+static char THIS_FILE[] = __FILE__;
+#endif
+#endif
+
 /* ----------------------------------------------------------------------
  *   MAIN
  * ---------------------------------------------------------------------- */
@@ -23,6 +32,7 @@ main(int argc, char *argv[])
 
   // check for floating point exceptions on Linux
   // feenableexcept(FE_DIVBYZERO|FE_INVALID|FE_OVERFLOW|FE_UNDERFLOW);
+//#define WIN32_MEMORY_DEBUG
 #if defined(WIN32_MEMORY_DEBUG)
 	int tmpDbgFlag;
 
@@ -109,7 +119,10 @@ main_method(int argc, char *argv[])
 	{
 		return errors;
 	}
+#ifndef NO_UTF8_ENCODING
 #ifdef DOS
+	SetConsoleOutputCP(CP_UTF8);
+#endif
 	write_banner();
 #endif
 
@@ -132,11 +145,10 @@ main_method(int argc, char *argv[])
 	{
 		return errors;
 	}
-	Phreeqc MyCopy;
-	MyCopy = *this;
+	Phreeqc MyCopy = *this;
 	this->clean_up();
-	this->init();
-	this->initialize();
+	// this->init();
+	// this->initialize();
 /*
  *   Read input data for simulation
  */
@@ -155,7 +167,7 @@ main_method(int argc, char *argv[])
  *   Display successful status
  */
 	pr.headings = TRUE;
-	errors = do_status();
+	// errors = do_status();
 	if (errors != 0)
 	{
 		return errors;
@@ -199,7 +211,10 @@ main_method(int argc, char *argv[])
 		{
 			return errors;
 		}
+#ifndef NO_UTF8_ENCODING
 #ifdef DOS
+		SetConsoleOutputCP(CP_UTF8);
+#endif
 		write_banner();
 #endif
 
@@ -268,66 +283,68 @@ int Phreeqc::
 write_banner(void)
 /* ---------------------------------------------------------------------- */
 {
+#ifdef TESTING
+	return OK;
+#endif
+#ifndef NO_UTF8_ENCODING
 	char buffer[80];
 	int len, indent;
 	screen_msg(
-			   "              ����������������������������������������������\n");
+		 "              █▀▀▀▀▀▀▀▀▀▀▀▀▀▀▀▀▀▀▀▀▀▀▀▀▀▀▀▀▀▀▀▀▀▀▀▀▀▀▀▀▀▀▀▀█\n");
 	screen_msg(
-			   "              �                                            �\n");
+			   "              ║                                            ║\n");
 
 	/* version */
 #ifdef NPP
-	//len = sprintf(buffer, "* PHREEQC-%s *", "3.4.2 Amp�re");
-	len = sprintf(buffer, "* PHREEQC-%s *", "3.4.2");
+	len = sprintf(buffer, "* PHREEQC-%s *", "3.7.1");
 #else
 	len = sprintf(buffer, "* PHREEQC-%s *", "@VERSION@");
 #endif
 	indent = (44 - len) / 2;
-	screen_msg(sformatf("%14c�%*c%s%*c�\n", ' ', indent, ' ', buffer,
+	screen_msg(sformatf("%14c║%*c%s%*c║\n", ' ', indent, ' ', buffer,
 			   44 - indent - len, ' '));
 
 	screen_msg(
-			   "              �                                            �\n");
+			   "              ║                                            ║\n");
 	screen_msg(
-			   "              �      A hydrogeochemical transport model    �\n");
+			   "              ║      A hydrogeochemical transport model    ║\n");
 	screen_msg(
-			   "              �                                            �\n");
+			   "              ║                                            ║\n");
 	screen_msg(
-			   "              �                    by                      �\n");
+			   "              ║                    by                      ║\n");
 	screen_msg(
-			   "              �       D.L. Parkhurst and C.A.J. Appelo     �\n");
+			   "              ║       D.L. Parkhurst and C.A.J. Appelo     ║\n");
 	screen_msg(
-			   "              �                                            �\n");
+			   "              ║                                            ║\n");
 
 
 	/* date */
 #ifdef NPP
-	len = sprintf(buffer, "%s", "February 27, 2018");
+	len = sprintf(buffer, "%s", "July 5, 2021");
 #else
 	len = sprintf(buffer, "%s", "@VER_DATE@");
 #endif
 	indent = (44 - len) / 2;
-	screen_msg(sformatf("%14c�%*c%s%*c�\n", ' ', indent, ' ', buffer,
+	screen_msg(sformatf("%14c║%*c%s%*c║\n", ' ', indent, ' ', buffer,
 			   44 - indent - len, ' '));
 
 	screen_msg(
-			   "              ����������������������������������������������\n\n");
-
+		"              █▄▄▄▄▄▄▄▄▄▄▄▄▄▄▄▄▄▄▄▄▄▄▄▄▄▄▄▄▄▄▄▄▄▄▄▄▄▄▄▄▄▄▄▄█\n\n");
+#endif
 	return 0;
 }
-#ifdef ERROR_OSTREAM
+
 /* ---------------------------------------------------------------------- */
 int Phreeqc::
 process_file_names(int argc, char *argv[], std::istream **db_cookie,
 				   std::istream **input_cookie, int log)
 /* ---------------------------------------------------------------------- */
 {
-	int l;
-	char token[2 * MAX_LENGTH], default_name[2 * MAX_LENGTH];
-	char query[2 * MAX_LENGTH];
-	char in_file[2 * MAX_LENGTH], out_file[2 * MAX_LENGTH], db_file[2 * MAX_LENGTH];
+	std::string token, default_name;
+	std::string query;
+	std::string in_file, out_file, db_file;
 	char *env_ptr;
-	char *ptr;
+	const char* cptr;
 /*
  *   Prepare error handling
  */
@@ -360,28 +377,28 @@ process_file_names(int argc, char *argv[], std::istream **db_cookie,
 /*
  *   Open user-input file
  */
-		strcpy(query, "Name of input file?");
+		query = "Name of input file?";
 		std::ifstream * local_input_stream = NULL;
 		if (argc <= 1)
 		{
-			default_name[0] = '\0';
+			default_name.clear();
 			local_input_stream = open_input_stream(query, default_name, std::ios_base::in, false);
 		}
 		else
 		{
-			strcpy(default_name, argv[1]);
+			default_name = argv[1];
 			local_input_stream = open_input_stream(query, default_name, std::ios_base::in, true);
 		}
-		screen_msg(sformatf("Input file: %s\n\n", default_name));
-		strcpy(in_file, default_name);
+		screen_msg(sformatf("Input file: %s\n\n", default_name.c_str()));
+		in_file = default_name;
 /*
  *   Open file for output
  */
-		strcpy(query, "Name of output file?");
-		ptr = default_name;
-		copy_token(token, &ptr, &l);
-		strcpy(token, default_name);
-		strcat(token, ".out");
+		query = "Name of output file?";
+		cptr = default_name.c_str();
+		copy_token(token, &cptr);
+		token = default_name;
+		token.append(".out");
 		std::ofstream * local_output_stream = NULL;
 		if (argc <= 1)
 		{
@@ -393,11 +410,11 @@ process_file_names(int argc, char *argv[], std::istream **db_cookie,
 		}
 		else if (argc >= 3)
 		{
-			strcpy(token, argv[2]);
+			token = argv[2];
 			local_output_stream = open_output_stream(query, token, std::ios_base::out, true);
 		}
-		screen_msg(sformatf("Output file: %s\n\n", token));
-		strcpy(out_file, token);
+		screen_msg(sformatf("Output file: %s\n\n", token.c_str()));
+		out_file = token;
 		phrq_io->Set_output_ostream(local_output_stream);
 /*
  *   Open log file
@@ -417,20 +434,15 @@ process_file_names(int argc, char *argv[], std::istream **db_cookie,
 			phrq_io->push_istream(local_input_stream);
 			if (get_line() == KEYWORD)
 			{
-				ptr = line;
-				copy_token(token, &ptr, &l);
-				if (strcmp_nocase(token, "database") == 0)
+				cptr = line;
+				copy_token(token, &cptr);
+				if (strcmp_nocase(token.c_str(), "database") == 0)
 				{
-					user_database = (char *) free_check_null(user_database);
-#ifdef PHREEQ98
-					user_database = string_duplicate(prefix_database_dir(ptr));
-#else
-					user_database = string_duplicate(ptr);
-#endif
-					if (string_trim(user_database) == EMPTY)
+					user_database = cptr;
+					string_trim(user_database);
+					if (user_database.size() == 0)
 					{
 						warning_msg("DATABASE file name is missing; default database will be used.");
-						user_database = (char *) free_check_null(user_database);
 					}
 				}
 			}
@@ -439,26 +451,26 @@ process_file_names(int argc, char *argv[], std::istream **db_cookie,
 		else
 		{
 			delete local_input_stream;
-			error_string = sformatf( "Error opening file, %s.", in_file);
+			error_string = sformatf( "Error opening file, %s.", in_file.c_str());
 			error_msg(error_string, STOP);
 		}
 
 /*
  *   Open data base
  */
-		strcpy(query, "Name of database file?");
+		query = "Name of database file?";
 		env_ptr = getenv("PHREEQC_DATABASE");
-		if (user_database != NULL)
+		if (user_database.size() > 0)
 		{
-			strcpy(token, user_database);
+			token = user_database;
 		}
 		else if (env_ptr != NULL)
 		{
-			strcpy(token, env_ptr);
+			token = env_ptr;
 		}
 		else
 		{
-			strcpy(token, default_data_base);
+			token = default_data_base;
 		}
 
 		std::ifstream * local_database_file = NULL;
@@ -472,9 +484,9 @@ process_file_names(int argc, char *argv[], std::istream **db_cookie,
 		}
 		else if (argc >= 4)
 		{
-			if (user_database == NULL)
+			if (user_database.size() == 0)
 			{
-				strcpy(token, argv[3]);
+				token = argv[3];
 			}
 			else
 			{
@@ -486,32 +498,27 @@ process_file_names(int argc, char *argv[], std::istream **db_cookie,
 		}
 		local_database_file->close();
 		delete local_database_file;
-		
-		user_database = (char *) free_check_null(user_database);
-		user_database = string_duplicate(token);
-		screen_msg(sformatf("Database file: %s\n\n", token));
-		strcpy(db_file, token);
+		user_database = token;
+		screen_msg(sformatf("Database file: %s\n\n", token.c_str()));
+		db_file = token;
+		output_msg(sformatf("   Input file: %s\n", in_file.c_str()));
+		output_msg(sformatf("  Output file: %s\n", out_file.c_str()));
 #ifdef NPP
-		//output_msg(sformatf("Using PHREEQC: version 3.4.2 Amp�re, compiled February 27, 2018\n"));
+		output_msg(sformatf("Using PHREEQC: version 3.7.1, compiled July 5, 2021\n"));
 #endif
-		output_msg(sformatf("   Input file: %s\n", in_file));
-		output_msg(sformatf("  Output file: %s\n", out_file));
-#ifdef NPP
-		output_msg(sformatf("Using PHREEQC: version 3.4.2, compiled February 27, 2018\n"));
-#endif
-		output_msg(sformatf("Database file: %s\n\n", token));
+		output_msg(sformatf("Database file: %s\n\n", token.c_str()));
 #ifdef NPP
 		output_flush();
 #endif
 		/*
 		*   local cleanup
 		*/
-		user_database = (char *) free_check_null(user_database);
+							  
 		line = (char *) free_check_null(line);
 		line_save = (char *) free_check_null(line_save);
 
-		*db_cookie = new std::ifstream(db_file, std::ios_base::in);
-		*input_cookie = new std::ifstream(in_file, std::ios_base::in);
+		*db_cookie = new std::ifstream(db_file.c_str(), std::ios_base::in);
+		*input_cookie = new std::ifstream(in_file.c_str(), std::ios_base::in);
 	}
 	catch (const PhreeqcStop&)
 	{
@@ -519,260 +526,51 @@ process_file_names(int argc, char *argv[], std::istream **db_cookie,
 	}
 	return 0;
 }
-#else
-/* ---------------------------------------------------------------------- */
-int Phreeqc::
-process_file_names(int argc, char *argv[], std::istream **db_cookie,
-				   std::istream **input_cookie, int log)
-/* ---------------------------------------------------------------------- */
-{
-	int l;
-	char token[2 * MAX_LENGTH], default_name[2 * MAX_LENGTH];
-	char query[2 * MAX_LENGTH];
-	char in_file[2 * MAX_LENGTH], out_file[2 * MAX_LENGTH], db_file[2 * MAX_LENGTH];
-	char *env_ptr;
-	char *ptr;
-/*
- *   Prepare error handling
- */
-	try {
-		if (phrq_io == NULL)
-		{
-			std::cerr << "No PHRQ_io output handler defined in process_file_names" << "\n";
-		}
-/*
- *   Prep for get_line
- */
-		max_line = MAX_LINE;
-		space((void **) ((void *) &line), INIT, &max_line, sizeof(char));
-		space((void **) ((void *) &line_save), INIT, &max_line, sizeof(char));
-/*
- *   Open error ostream
- */
-		if (argc > 4)
-		{
-			if (!phrq_io->error_open(argv[4]))
-			{
-				error_string = sformatf( "Error opening file, %s.", argv[4]);
-				warning_msg(error_string);
-			}
-		}
-		else
-		{
-			phrq_io->error_open(NULL);
-		}
-/*
- *   Open user-input file
- */
-		strcpy(query, "Name of input file?");
-		std::ifstream * local_input_stream = NULL;
-		if (argc <= 1)
-		{
-			default_name[0] = '\0';
-			local_input_stream = open_input_stream(query, default_name, std::ios_base::in, false);
-		}
-		else
-		{
-			strcpy(default_name, argv[1]);
-			local_input_stream = open_input_stream(query, default_name, std::ios_base::in, true);
-		}
-		screen_msg(sformatf("Input file: %s\n\n", default_name));
-		strcpy(in_file, default_name);
-/*
- *   Open file for output
- */
-		strcpy(query, "Name of output file?");
-		ptr = default_name;
-		copy_token(token, &ptr, &l);
-		strcat(token, ".out");
-		std::ofstream * local_output_stream;
-		if (argc <= 1)
-		{
-			local_output_stream = open_output_stream(query, token, std::ios_base::out, false);
-		}
-		else if (argc == 2)
-		{
-			local_output_stream = open_output_stream(query, token, std::ios_base::out, true);
-		}
-		else if (argc >= 3)
-		{
-			strcpy(token, argv[2]);
-			local_output_stream = open_output_stream(query, token, std::ios_base::out, true);
-		}
-		screen_msg(sformatf("Output file: %s\n\n", token));
-		strcpy(out_file, token);
-		phrq_io->Set_output_ostream(local_output_stream);
-/*
- *   Open log file
- */
-		if (log == TRUE)
-		{
-			if (!phrq_io->log_open("phreeqc.log"))
-			{
-				error_msg("Cannot open log file, phreeqc.log.", STOP);
-			}
-		}
-/*
- *  Read input file for DATABASE keyword
- */
-		if (local_input_stream->is_open())
-		{
-			phrq_io->push_istream(local_input_stream);
-			if (get_line() == KEYWORD)
-			{
-				ptr = line;
-				copy_token(token, &ptr, &l);
-				if (strcmp_nocase(token, "database") == 0)
-				{
-					user_database = (char *) free_check_null(user_database);
-#ifdef PHREEQ98
-					user_database = string_duplicate(prefix_database_dir(ptr));
-#else
-					user_database = string_duplicate(ptr);
-#endif
-					if (string_trim(user_database) == EMPTY)
-					{
-						warning_msg("DATABASE file name is missing; default database will be used.");
-						user_database = (char *) free_check_null(user_database);
-					}
-				}
-			}
-			phrq_io->pop_istream();
-		}
-		else
-		{
-			delete local_input_stream;
-			error_string = sformatf( "Error opening file, %s.", in_file);
-			error_msg(error_string, STOP);
-		}
-
-/*
- *   Open data base
- */
-		strcpy(query, "Name of database file?");
-		env_ptr = getenv("PHREEQC_DATABASE");
-		if (user_database != NULL)
-		{
-			strcpy(token, user_database);
-		}
-		else if (env_ptr != NULL)
-		{
-			strcpy(token, env_ptr);
-		}
-		else
-		{
-			strcpy(token, default_data_base);
-		}
-
-		std::ifstream * local_database_file;
-		if (argc <= 1)
-		{
-			local_database_file = open_input_stream(query, token, std::ios_base::in, false);
-		}
-		else if (argc < 4)
-		{
-			local_database_file = open_input_stream(query, token, std::ios_base::in, true);
-		}
-		else if (argc >= 4)
-		{
-			if (user_database == NULL)
-			{
-				strcpy(token, argv[3]);
-			}
-			else
-			{
-#ifndef PHREEQCI_GUI
-				warning_msg	("Database file from DATABASE keyword is used; command line argument ignored.");
-#endif
-			}
-			local_database_file = open_input_stream(query, token, std::ios_base::in, true);
-		}
-		local_database_file->close();
-		delete local_database_file;
-		screen_msg(sformatf("Database file: %s\n\n", token));
-		strcpy(db_file, token);
-
-		output_msg(sformatf("   Input file: %s\n", in_file));
-		output_msg(sformatf("  Output file: %s\n", out_file));
-		output_msg(sformatf("Database file: %s\n\n", token));
-		/*
-		*   local cleanup
-		*/
-		user_database = (char *) free_check_null(user_database);
-		user_database = string_duplicate(token);
-		line = (char *) free_check_null(line);
-		line_save = (char *) free_check_null(line_save);
-
-		*db_cookie = new std::ifstream(db_file, std::ios_base::in);
-		*input_cookie = new std::ifstream(in_file, std::ios_base::in);
-	}
-	catch (const PhreeqcStop& e)
-	{
-		return get_input_errors();
-	}
-	return 0;
-}
-#endif
 /* ---------------------------------------------------------------------- */
 std::ifstream * Phreeqc::
-open_input_stream(char *query, char *default_name, std::ios_base::openmode mode, bool batch)
+open_input_stream(std::string query, std::string& default_name, std::ios_base::openmode mode, bool batch)
 /* ---------------------------------------------------------------------- */
 {
-	char name[MAX_LENGTH];
+	std::string name;
 	std::ifstream *new_stream;
-	int l;
-#ifdef ERROR_OSTREAM
 	std::ostream * error_ostream_save = phrq_io->Get_error_ostream();
-#else
-	FILE * error_file_save = phrq_io->Get_error_file();
-#endif
 
 	for (;;)
 	{
 /*
  *   Get file name
  */
-		strcpy(name, default_name);
+		name = default_name;
 		if (!batch )
 		{
-#ifdef ERROR_OSTREAM
 			phrq_io->Set_error_ostream(&std::cerr);
-#else
-			phrq_io->Set_error_file(stderr);
-#endif
-			screen_msg(sformatf("%s\n", query));
-			if (default_name[0] != '\0')
+			screen_msg(sformatf("%s\n", query.c_str()));
+			if (default_name.size() > 0)
 			{
-				screen_msg(sformatf("Default: %s\n", default_name));
+				screen_msg(sformatf("Default: %s\n", default_name.c_str()));
 			}
-			char *s_ptr = fgets(name, MAX_LENGTH, stdin);
-			if (s_ptr == NULL)
+			std::getline(std::cin, name);
+			if (name.size() == 0 && default_name.size() == 0)
 			{
-			    std::cerr << "Failed defining name." << std::endl;
+			    std::cerr << "No name defined." << std::endl;
+				continue;
 			}
-
-			l = (int) strlen(name);
-			name[l - 1] = '\0';
-			if (name[0] == '\0')
+			if (name.size() == 0)
 			{
-				strcpy(name, default_name);
+				name = default_name;
 			}
 		}
 /*
  *   Open existing file to read
  */
-		new_stream = new std::ifstream(name, mode);
+		new_stream = new std::ifstream(name.c_str(), mode);
 		if (new_stream == NULL || !new_stream->is_open())
 		{
-#ifdef ERROR_OSTREAM
 			phrq_io->Set_error_ostream(&std::cerr);
-#else
-			phrq_io->Set_error_file(stderr);
-#endif
-			error_string = sformatf( "\nERROR: Cannot open file, %s.\n", name);
+			error_string = sformatf( "\nERROR: Cannot open file, %s.\n", name.c_str());
 			screen_msg(error_string);
 #ifdef NPP
-			error_msg(sformatf( "\nERROR: Cannot open file, %s.\n       Please check, and give the correct, full path + name.\n", name), STOP);
+			error_msg(sformatf( "\nERROR: Cannot open file, %s.\n       Please check, and give the correct, full path + name.\n", name.c_str()), STOP);
 			break;
 #endif
 			error_flush();
@@ -781,76 +579,54 @@ open_input_stream(char *query, char *default_name, std::ios_base::openmode mode,
 		}
 		break;
 	}
-	strncpy(default_name, name, MAX_LENGTH);
+	default_name = name;
 	if (!batch )
 	{
-		//phrq_io->Set_error_ostream(error_file_save);
-#ifdef ERROR_OSTREAM
 		phrq_io->Set_error_ostream(error_ostream_save);
-#else
-		phrq_io->Set_error_file(error_file_save);
-#endif
 	}
 	return (new_stream);
 }
 /* ---------------------------------------------------------------------- */
 std::ofstream * Phreeqc::
-open_output_stream(char *query, char *default_name, std::ios_base::openmode mode, bool batch)
+open_output_stream(std::string query, std::string& default_name, std::ios_base::openmode mode, bool batch)
 /* ---------------------------------------------------------------------- */
 {
-	char name[MAX_LENGTH];
+	std::string name;
 	std::ofstream *new_stream;
-	int l;
-#ifdef ERROR_OSTREAM
 	std::ostream * error_ostream_save = phrq_io->Get_error_ostream();
-#else
-	FILE * error_file_save = phrq_io->Get_error_file();
-#endif
 
 	for (;;)
 	{
 /*
  *   Get file name
  */
-		strcpy(name, default_name);
+		name = default_name;
 		if (!batch )
 		{
-#ifdef ERROR_OSTREAM
 			phrq_io->Set_error_ostream(&std::cerr);
-#else
-			phrq_io->Set_error_file(stderr);
-#endif
-
-			screen_msg(sformatf("%s\n", query));
+			screen_msg(sformatf("%s\n", query.c_str()));
 			if (default_name[0] != '\0')
 			{
-				screen_msg(sformatf("Default: %s\n", default_name));
+				screen_msg(sformatf("Default: %s\n", default_name.c_str()));
 			}
-			char *s_ptr = fgets(name, MAX_LENGTH, stdin);
-			if (s_ptr == NULL)
+			std::getline(std::cin, name);
+			if (name.size() == 0 && default_name.size() == 0)
 			{
-			    std::cerr << "Failed defining name." << std::endl;
+			    std::cerr << "No name defined." << std::endl;
 			}
-
-			l = (int) strlen(name);
-			name[l - 1] = '\0';
-			if (name[0] == '\0')
+			if (name.size() == 0)
 			{
-				strcpy(name, default_name);
+				name = default_name;
 			}
 		}
 /*
  *   Open existing file to read
  */
-		new_stream = new std::ofstream(name, mode);
+		new_stream = new std::ofstream(name.c_str(), mode);
 		if (new_stream == NULL || !new_stream->is_open())
 		{
-#ifdef ERROR_OSTREAM
 			phrq_io->Set_error_ostream(&std::cerr);
-#else
-			phrq_io->Set_error_file(stderr);
-#endif
-			error_string = sformatf( "\nERROR: Cannot open file, %s.\n", name);
+			error_string = sformatf( "\nERROR: Cannot open file, %s.\n", name.c_str());
 			screen_msg(error_string);
 			error_flush();
 			batch = FALSE;
@@ -858,92 +634,10 @@ open_output_stream(char *query, char *default_name, std::ios_base::openmode mode
 		}
 		break;
 	}
-	strncpy(default_name, name, MAX_LENGTH);
+	default_name = name;
 	if (!batch )
 	{
-#ifdef ERROR_OSTREAM
 		phrq_io->Set_error_ostream(error_ostream_save);
-#else
-		phrq_io->Set_error_file(error_file_save);
-#endif
 	}
 	return (new_stream);
 }
-#ifdef SKIP
-/* ---------------------------------------------------------------------- */
-std::ofstream * Phreeqc::
-open_output_file(char *query, char *default_name, std::ios_base::openmode mode, bool batch)
-/* ---------------------------------------------------------------------- */
-{
-	char name[MAX_LENGTH];
-	std::ofstream *new_stream;
-	int l;
-#ifdef ERROR_OSTREAM
-		std::ostream * error_ostream_save = phrq_io->Get_error_ostream();
-#else
-		FILE * error_file_save = phrq_io->Get_error_file();
-#endif
-
-
-	for (;;)
-	{
-/*
- *   Get file name
- */
-		strcpy(name, default_name);
-		if (!batch )
-		{
-#ifdef ERROR_OSTREAM
-			phrq_io->Set_error_ostream(&std::cerr);
-#else
-			phrq_io->Set_error_file(stderr);
-#endif
-			screen_msg(sformatf("%s\n", query));
-			if (default_name[0] != '\0')
-			{
-				screen_msg(sformatf("Default: %s\n", default_name));
-			}
-			char *s_ptr = fgets(name, MAX_LENGTH, stdin);
-			if (s_ptr == NULL)
-			{
-			    std::cerr << "Failed defining name." << std::endl;
-			}
-
-			l = (int) strlen(name);
-			name[l - 1] = '\0';
-			if (name[0] == '\0')
-			{
-				strcpy(name, default_name);
-			}
-		}
-/*
- *   Open existing file to read
- */
-		new_stream = new std::ofstream(name, mode);
-		if (new_stream == NULL || !new_stream->is_open())
-		{
-#ifdef ERROR_OSTREAM
-			phrq_io->Set_error_ostream(&std::cerr);
-#else
-			phrq_io->Set_error_file(stderr);
-#endif
-			error_string = sformatf( "\nERROR: Cannot open file, %s.\n", name);
-			screen_msg(error_string);
-			error_flush();
-			batch = FALSE;
-			continue;
-		}
-		break;
-	}
-	strncpy(default_name, name, MAX_LENGTH);
-	if (!batch )
-	{
-#ifdef ERROR_OSTREAM
-		phrq_io->Set_error_ostream(error_ostream_save);
-#else
-		phrq_io->Set_error_file(error_file_save);
-#endif
-	}
-	return (new_stream);
-}
-#endif
diff --git a/common/.gitlab-ci.yml b/common/.gitlab-ci.yml
new file mode 100644
index 00000000..408cc696
--- /dev/null
+++ b/common/.gitlab-ci.yml
@@ -0,0 +1,46 @@
+#
+# https://code.chs.usgs.gov/coupled/subtrees/phreeqc3-src-common
+# SRC 2020-12-02T18:39:55-07:00
+#
+image: ${CI_REGISTRY}/coupled/containers/buildpack-deps:bionic-scm
+
+stages:
+  - trigger
+
+before_script:
+  - eval $(ssh-agent -s)
+  - echo "${SSH_PRIVATE_KEY_ENC}" | base64 --decode | tr -d '\r' | ssh-add -
+  - mkdir -p ~/.ssh
+  - chmod 700 ~/.ssh
+  - ssh-keyscan ${CI_SERVER_HOST} >> ~/.ssh/known_hosts
+  - chmod 644 ~/.ssh/known_hosts
+  - git config --global user.email "darth@empire.com"
+  - git config --global user.name "Darth Vader"
+ 
+trigger-downstream:
+  stage: trigger
+  ##
+  ## Only run if on the master branch and the variable GROUP is set
+  ##
+  ## change this to
+  ## only:
+  ##  - master@$GROUP/subtrees/phreeqc3-src-common
+  ## and set GROUP to coupled before merge
+  only:
+    refs:
+      - master
+    variables:
+      - $GROUP
+
+  ## Downstream Projects
+  ## triggers and ids are stored at the group level
+  ## phreeqc3-src https://code.chs.usgs.gov/coupled/subtrees/phreeqc3-src
+  ## wphast       https://code.chs.usgs.gov/coupled/wphast
+  script:
+    - echo triggering phreeqc3-src
+    - curl -X POST -F token=${PHREEQC3_SRC_TRIGGER} -F ref=master https://code.chs.usgs.gov/api/v4/projects/${PHREEQC3_SRC_ID}/trigger/pipeline
+    - echo triggering wphast
+    - curl -X POST -F token=${WPHAST_TRIGGER} -F ref=master https://code.chs.usgs.gov/api/v4/projects/${WPHAST_ID}/trigger/pipeline
+    
+  ## Upstream Projects
+  ## none
diff --git a/common/PHRQ_base.cxx b/common/PHRQ_base.cxx
index 0e07d1f0..6e48faaa 100644
--- a/common/PHRQ_base.cxx
+++ b/common/PHRQ_base.cxx
@@ -1,6 +1,15 @@
 #include "PHRQ_base.h"
 #include <iostream>
 #include "PHRQ_io.h"
+
+#if defined(PHREEQCI_GUI)
+#ifdef _DEBUG
+#define new DEBUG_NEW
+#undef THIS_FILE
+static char THIS_FILE[] = __FILE__;
+#endif
+#endif
+
 PHRQ_base::
 PHRQ_base(void)
 {
@@ -105,4 +114,4 @@ echo_msg(const std::string & stdstr)
 		std::cout << stdstr << "\n";
 #endif
 	}
-}
\ No newline at end of file
+}
diff --git a/common/PHRQ_base.h b/common/PHRQ_base.h
index 037d0881..26ac25d6 100644
--- a/common/PHRQ_base.h
+++ b/common/PHRQ_base.h
@@ -3,11 +3,7 @@
 
 #include <sstream>
 
-#if defined(_WINDLL)
-#define IPQ_DLL_EXPORT __declspec(dllexport)
-#else
-#define IPQ_DLL_EXPORT
-#endif
+#include "PHRQ_exports.h"
 
 class PHRQ_io;
 class IPQ_DLL_EXPORT PHRQ_base
diff --git a/common/PHRQ_exports.h b/common/PHRQ_exports.h
new file mode 100644
index 00000000..3e74673e
--- /dev/null
+++ b/common/PHRQ_exports.h
@@ -0,0 +1,20 @@
+#ifndef INC_PHRQ_EXPORTS_H
+#define INC_PHRQ_EXPORTS_H
+
+#if defined(WIN32)
+#  if defined(PHREEQCI_GUI)
+#    ifndef WINVER
+#      define WINVER 0x0400
+#    endif
+#    include <afx.h>
+#  endif
+#  include <windows.h>
+#endif
+
+#if defined(_WINDLL) && defined(IPhreeqc_EXPORTS)
+#  define IPQ_DLL_EXPORT __declspec(dllexport)
+#else
+#  define IPQ_DLL_EXPORT
+#endif
+
+#endif // INC_PHRQ_EXPORTS_H
diff --git a/common/PHRQ_io.cpp b/common/PHRQ_io.cpp
index ab34f8c1..15449606 100644
--- a/common/PHRQ_io.cpp
+++ b/common/PHRQ_io.cpp
@@ -13,6 +13,14 @@
 #include <stdio.h>
 #include <stdarg.h>
 
+#if defined(PHREEQCI_GUI)
+#ifdef _DEBUG
+#define new DEBUG_NEW
+#undef THIS_FILE
+static char THIS_FILE[] = __FILE__;
+#endif
+#endif
+
 PHRQ_io::
 PHRQ_io(void)
 {
@@ -32,7 +40,7 @@ PHRQ_io(void)
 	punch_on = true;
 	error_on = true;
 	dump_on = true;
-	echo_on = true; //**appt
+	echo_on = true;
 	screen_on = true;
 	echo_destination = ECHO_OUTPUT;
 
@@ -792,6 +800,7 @@ get_line(void)
 					continue;
 #else
 					output_msg(errstr.str().c_str());
+					output_flush();
 					error_msg(errstr.str().c_str(), OT_STOP);
 #endif
 				}
@@ -800,7 +809,7 @@ get_line(void)
 					this->push_istream(next_stream);
 					std::ostringstream errstr;
 					errstr << "\n\tReading data from " << file_name <<" ...\n";
-					output_msg(errstr.str().c_str()); // **appt
+					output_msg(errstr.str().c_str());
 				}
 				continue;
 			}
diff --git a/common/PHRQ_io.h b/common/PHRQ_io.h
index 8c469248..25bfec8a 100644
--- a/common/PHRQ_io.h
+++ b/common/PHRQ_io.h
@@ -1,11 +1,7 @@
 #ifndef _PHRQIO_H
 #define _PHRQIO_H
 
-#if defined(_WINDLL)
-#define IPQ_DLL_EXPORT __declspec(dllexport)
-#else
-#define IPQ_DLL_EXPORT
-#endif
+#include "PHRQ_exports.h"
 
 #include <iostream>
 #include <exception>
@@ -44,8 +40,8 @@ public:
 	static void safe_close(std::ostream **stream_ptr);
 	static void safe_close(FILE **file_ptr);
 	void close_ostreams(void);
-	void Set_io_error_count(int i)				{this->io_error_count = i;};
-	int Get_io_error_count(void)				{return this->io_error_count;};
+	void Set_io_error_count(int i)					{this->io_error_count = i;};
+	int Get_io_error_count(void)const				{return this->io_error_count;};
 
 
 	// istreams
@@ -65,7 +61,7 @@ public:
 	void Set_output_ostream(std::ostream * out)		{this->output_ostream = out;};
 	std::ostream *Get_output_ostream(void)			{return this->output_ostream;};
 	void Set_output_on(bool tf)						{this->output_on = tf;};
-	bool Get_output_on(void)						{return this->output_on;};
+	bool Get_output_on(void)const					{return this->output_on;};
 
 	// log_ostream
 	virtual bool log_open(const char *file_name, std::ios_base::openmode mode = std::ios_base::out);
@@ -75,7 +71,7 @@ public:
 	void Set_log_ostream(std::ostream * out)		{this->log_ostream = out;}
 	std::ostream *Get_log_ostream(void)				{return this->log_ostream;}
 	void Set_log_on(bool tf)						{this->log_on = tf;}
-	bool Get_log_on(void)							{return this->log_on;}
+	bool Get_log_on(void)const						{return this->log_on;}
 
 	// punch_ostream
 	virtual bool punch_open(const char *file_name, std::ios_base::openmode mode = std::ios_base::out, int n_user = 1);
@@ -94,19 +90,19 @@ public:
 	void error_close(void);
 	virtual void error_msg(const char * str, bool stop=false);
 	void Set_error_ostream(std::ostream * out)		{this->error_ostream = out;}
-	std::ostream *Get_error_ostream(void)			{return this->error_ostream;}
+	std::ostream *Get_error_ostream(void)const		{return this->error_ostream;}
 	void Set_error_on(bool tf)						{this->error_on = tf;}
-	bool Get_error_on(void)							{return this->error_on;}
+	bool Get_error_on(void)const					{return this->error_on;}
 	virtual void warning_msg(const char *err_str);
 #else
 	virtual bool error_open(const char *file_name, const char * mode = "w");
 	void error_flush(void);
 	void error_close(void);
 	virtual void error_msg(const char * str, bool stop=false);
-	void Set_error_file(FILE * out)				{this->error_file = out;}
-	FILE *Get_error_file(void)					{return this->error_file;}
+	void Set_error_file(FILE * out)					{this->error_file = out;}
+	FILE *Get_error_file(void)const					{return this->error_file;}
 	void Set_error_on(bool tf)						{this->error_on = tf;}
-	bool Get_error_on(void)							{return this->error_on;}
+	bool Get_error_on(void)const					{return this->error_on;}
 	virtual void warning_msg(const char *err_str);
 #endif
 
@@ -118,7 +114,7 @@ public:
 	void Set_dump_ostream(std::ostream * out)		{this->dump_ostream = out;};
 	std::ostream *Get_dump_ostream(void)			{return this->dump_ostream;};
 	void Set_dump_on(bool tf)						{this->dump_on = tf;};
-	bool Get_dump_on(void)							{return this->dump_on;};
+	bool Get_dump_on(void)const						{return this->dump_on;};
 
 	// fpunchf
 	virtual void fpunchf(const char *name, const char *format, double d);
@@ -130,17 +126,17 @@ public:
 
 	virtual void screen_msg(const char * str);
 	void Set_screen_on(bool tf)						{this->screen_on = tf;};
-	bool Get_screen_on(void)						{return this->screen_on;};
+	bool Get_screen_on(void)const					{return this->screen_on;};
 
 	// input methods
 	virtual int getc(void);
 	virtual LINE_TYPE get_line(void);
 	virtual LINE_TYPE get_logical_line(void);
 	bool check_key(std::string::iterator begin, std::string::iterator end);
-	std::string & Get_m_line()       {return m_line;}
-	std::string & Get_m_line_save()  {return m_line_save;}
-	std::string & Get_accumulated()	 {return accumulated;}
-	LINE_TYPE Get_m_line_type()      {return m_line_type;};
+	std::string & Get_m_line()						{return m_line;}
+	std::string & Get_m_line_save()					{return m_line_save;}
+	std::string & Get_accumulated()					{return accumulated;}
+	LINE_TYPE Get_m_line_type()const				{return m_line_type;};
 	void Set_accumulate(bool tf) 
 	{ 
 		if (tf)
@@ -149,7 +145,7 @@ public:
 		}
 		this->accumulate = tf; 
 	}
-	Keywords::KEYWORDS Get_m_next_keyword() const {return m_next_keyword;}
+	Keywords::KEYWORDS Get_m_next_keyword() const	{return m_next_keyword;}
 
 	// echo 
 	enum ECHO_OPTION
@@ -158,16 +154,16 @@ public:
 		ECHO_OUTPUT
 	};
 	virtual void echo_msg(const char * str);
-	void Set_echo_on(bool tf)					{this->echo_on = tf;};
-	bool Get_echo_on(void)						{return this->echo_on;};
-	void Set_echo_destination(ECHO_OPTION eo)   {this->echo_destination = eo;};
-	ECHO_OPTION Get_echo_destination(void)      {return this->echo_destination;};
+	void Set_echo_on(bool tf)						{this->echo_on = tf;};
+	bool Get_echo_on(void)const						{return this->echo_on;};
+	void Set_echo_destination(ECHO_OPTION eo)		{this->echo_destination = eo;};
+	ECHO_OPTION Get_echo_destination(void)const		{return this->echo_destination;};
 
 	// data
 protected:
-	std::ostream *output_ostream;	
-	std::ostream *log_ostream;		
-	std::ostream *punch_ostream;	
+	std::ostream *output_ostream;
+	std::ostream *log_ostream;
+	std::ostream *punch_ostream;
 #ifdef ERROR_OSTREAM
 	std::ostream *error_ostream;
 #else
diff --git a/common/Parser.cxx b/common/Parser.cxx
index c0e13059..db7d3556 100644
--- a/common/Parser.cxx
+++ b/common/Parser.cxx
@@ -15,6 +15,14 @@
 #include "Parser.h"
 #include "PHRQ_io.h"
 
+#if defined(PHREEQCI_GUI)
+#ifdef _DEBUG
+#define new DEBUG_NEW
+#undef THIS_FILE
+static char THIS_FILE[] = __FILE__;
+#endif
+#endif
+
 //////////////////////////////////////////////////////////////////////
 // Construction/Destruction
 //////////////////////////////////////////////////////////////////////
@@ -27,6 +35,11 @@ m_next_keyword(Keywords::KEY_NONE)
 	if (!io)
 	{
 		error_msg("This parser constructor requires non-null phrq_io", PHRQ_io::OT_STOP);
+		echo_file = EO_ALL;
+		echo_stream = EO_NONE;
+		accumulate = false;
+		phrq_io_only = true;
+		m_line_type = PHRQ_io::LT_EMPTY;
 	}
 	else
 	{
@@ -55,6 +68,7 @@ m_next_keyword(Keywords::KEY_NONE)
 	echo_stream = EO_NONE;
 	accumulate = false;
 	phrq_io_only = false;
+	m_line_type = PHRQ_io::LT_EMPTY;
 }
 
 CParser::~CParser()
@@ -326,7 +340,7 @@ PHRQ_io::LINE_TYPE CParser::get_logical_line()
 					// remove '\\'
 					for (; pos < m_line_save.size(); pos++)
 					{
-						m_line_save[pos] = m_line_save[pos + 1];
+						m_line_save[pos] = m_line_save[(size_t) pos + 1];
 					}
 					m_line_save.erase(m_line_save.size() - 1, 1);
 					break;
@@ -1314,4 +1328,4 @@ CParser::TOKEN_TYPE CParser::parse_delimited(std::string & source, std::string &
 	std::string str = result;
 
 	return token_type(trim_left(str));
-}
\ No newline at end of file
+}
diff --git a/common/Parser.h b/common/Parser.h
index 3bf093a1..ac6620bc 100644
--- a/common/Parser.h
+++ b/common/Parser.h
@@ -1,7 +1,13 @@
 #if !defined(PARSER_H_INCLUDED)
 #define PARSER_H_INCLUDED
 #if defined(WIN32)
-#include <windows.h>
+#  if defined(PHREEQCI_GUI)
+#    ifndef WINVER
+#      define WINVER 0x0400
+#    endif
+#    include <afx.h>
+#  endif
+#  include <windows.h>
 #endif
 #include <string>				// std::string
 #include <map>					// std::map
@@ -280,13 +286,21 @@ class CParser: public PHRQ_base
 // Global functions
 static inline std::string &trim_left(std::string &s)
 { 
-	s.erase(s.begin(), std::find_if(s.begin(), s.end(), std::not1(std::ptr_fun<int, int>(std::isspace)))); 
+#if (__GNUC__ && (__cplusplus >= 201103L)) || (_MSC_VER >= 1600)
+	s.erase(s.begin(), std::find_if(s.begin(), s.end(), [](int c) {return !std::isspace(c);}));
+#else
+	s.erase(s.begin(), std::find_if(s.begin(), s.end(), std::not1(std::ptr_fun<int, int>(std::isspace))));
+#endif
 	return s; 
 } 
 static inline std::string &trim_right(std::string &s)
 { 
-	s.erase(std::find_if(s.rbegin(), s.rend(), std::not1(std::ptr_fun<int, int>(std::isspace))).base(), s.end()); 
-	return s; 
+#if (__GNUC__ && (__cplusplus >= 201103L)) || (_MSC_VER >= 1600)
+	s.erase(std::find_if(s.rbegin(), s.rend(), [](int c) {return !std::isspace(c);}).base(), s.end());
+#else
+	s.erase(std::find_if(s.rbegin(), s.rend(), std::not1(std::ptr_fun<int, int>(std::isspace))).base(), s.end());
+#endif
+	return s;
 } 
 static inline std::string &trim(std::string &s)
 { 
diff --git a/common/Utils.cxx b/common/Utils.cxx
index 453218d3..ad96a147 100644
--- a/common/Utils.cxx
+++ b/common/Utils.cxx
@@ -12,6 +12,14 @@
 #include "float.h"
 #include "math.h"
 
+#if defined(PHREEQCI_GUI)
+#ifdef _DEBUG
+#define new DEBUG_NEW
+#undef THIS_FILE
+static char THIS_FILE[] = __FILE__;
+#endif
+#endif
+
 ////////////////////////////////////////////////////////////////////////////
 int
 Utilities::strcmp_nocase_arg1(const char *str1, const char *str2)
diff --git a/cvdense.cpp b/cvdense.cpp
index 330ef02b..d4f6e3fa 100644
--- a/cvdense.cpp
+++ b/cvdense.cpp
@@ -63,6 +63,7 @@
 #include <stdio.h>
 #include <stdlib.h>
 #include <string.h>
+#include "Phreeqc.h"
 #include "cvdense.h"
 #include "cvode.h"
 #include "dense.h"
@@ -71,7 +72,6 @@
 #include "sundialsmath.h"
 
 
-#include "Phreeqc.h"
 #if !defined(WIN32_MEMORY_DEBUG)
 #define malloc PHRQ_malloc
 #endif
@@ -150,6 +150,15 @@ static void CVDenseDQJac(integertype N, DenseMat J, RhsFn f, void *f_data,
 						 N_Vector vtemp2, N_Vector vtemp3);
 
 
+
+#if defined(PHREEQCI_GUI)
+#ifdef _DEBUG
+#define new DEBUG_NEW
+#undef THIS_FILE
+static char THIS_FILE[] = __FILE__;
+#endif
+#endif
+
 /*************** CVDenseDQJac ****************************************
 
  This routine generates a dense difference quotient approximation to
diff --git a/cvode.cpp b/cvode.cpp
index c03a679c..509412aa 100644
--- a/cvode.cpp
+++ b/cvode.cpp
@@ -59,6 +59,7 @@
  * (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE  *
  * OF THIS SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.   *
  **************************************************************************/
+#include "Phreeqc.h"
 #include "nvector_serial.h"
 #define Ith(v,i)	NV_Ith_S(v,i-1)
 /************************************************************/
@@ -71,7 +72,7 @@
 #include "nvector.h"
 #include "sundialsmath.h"
 
-#include "Phreeqc.h"
+
 #if !defined(WIN32_MEMORY_DEBUG)
 #define malloc MACHENV_MALLOC PHRQ_malloc
 #endif
@@ -405,8 +406,9 @@ static realtype CVYddNorm(CVodeMem cv_mem, realtype hg);
 
 static int CVStep(CVodeMem cv_mem);
 
+#ifdef ORIGINAL_CVBDFStab
 static int CVsldet(CVodeMem cv_mem);
-
+#endif
 static void CVAdjustParams(CVodeMem cv_mem);
 static void CVAdjustOrder(CVodeMem cv_mem, int deltaq);
 static void CVAdjustAdams(CVodeMem cv_mem, int deltaq);
@@ -541,6 +543,13 @@ static int CVHandleFailure(CVodeMem cv_mem, int kflag);
 /********* BEGIN Exported Functions Implementation *************/
 /***************************************************************/
 
+#if defined(PHREEQCI_GUI)
+#ifdef _DEBUG
+#define new DEBUG_NEW
+#undef THIS_FILE
+static char THIS_FILE[] = __FILE__;
+#endif
+#endif
 
 /******************** CVodeMalloc *******************************
 
@@ -1974,7 +1983,6 @@ CVStep(CVodeMem cv_mem)
 		}
 #endif
 		CVSet(cv_mem);
-
 		nflag = CVnls(cv_mem, nflag);
 		if (CVMEM cvode_error == TRUE || predict_fail)
 		{
@@ -2785,7 +2793,6 @@ CVnlsNewton(CVodeMem cv_mem, int nflag)
 
 	loop
 	{
-
 		f(N, tn, zn[0], ftemp, f_data);
 
 		nfe++;
@@ -3408,7 +3415,7 @@ CVHandleFailure(CVodeMem cv_mem, int kflag)
  size is reset accordingly.
 
 *****************************************************************/
-
+#ifdef ORIGINAL_CVBDFStab
 void
 CVBDFStab(CVodeMem cv_mem)
 {
@@ -3469,6 +3476,82 @@ CVBDFStab(CVodeMem cv_mem)
 		nscon = 0;
 	}
 }
+#endif
+void
+CVBDFStab(CVodeMem cv_mem)
+{
+	// appt try...
+	if (q >= 3 && qprime >= q)
+	{
+		if (tq[5] < saved_tq5)
+			qprime = 1;
+		//else
+			//nscon = 0;
+	}
+
+	//int i, k, ldflag, factorial;
+	//realtype sq, sqm1, sqm2;
+
+	///* If order is 3 or greater, then save scaled derivative data,
+ //  push old data down in i, then add current values to top.    */
+
+	//if (q >= 3)
+	//{
+	//	for (k = 1; k <= 3; k++)
+	//	{
+	//		for (i = 5; i >= 2; i--)
+	//			ssdat[i][k] = ssdat[i - 1][k];
+	//	}
+	//	factorial = 1;
+	//	for (i = 1; i <= q - 1; i++)
+	//		factorial *= i;
+	//	sq = factorial * q * (q + 1) * acnrm / MAX(tq[5], TINY);
+	//	sqm1 = factorial * q * N_VWrmsNorm(zn[q], ewt);
+	//	sqm2 = factorial * N_VWrmsNorm(zn[q - 1], ewt);
+	//	ssdat[1][1] = sqm2 * sqm2;
+	//	ssdat[1][2] = sqm1 * sqm1;
+	//	ssdat[1][3] = sq * sq;
+	//}
+
+	//if (qprime >= q)
+	//{
+
+	//	/* If order is 3 or greater, and enough ssdat has been saved,
+	//	   nscon >= q+5, then call stability limit detection routine.  */
+
+	//	if ((q >= 3) && (nscon >= q + 5))
+	//	{
+	//		ldflag = CVsldet(cv_mem);
+	//		//cv_mem->cv_machenv->phreeqc_ptr->set_forward_output_to_log(1); // appt
+	//		qprime = 1; // appt try
+	//		//CVMEM  warning_msg(CVMEM sformatf(
+	//		//	"CVBDFStab: ldflag = %d, order(q) = %d, qprime = %d, nst = %d, h = %8.2e, time = %8.2e\n",
+	//		//	ldflag, q, qprime, nst, h, CVMEM cvode_last_good_time));
+
+	//		if (ldflag > 3)
+	//		{
+	//			/* A stability limit violation is indicated by
+	//			   a return flag of 4, 5, or 6.
+	//			   Reduce new order.                     */
+	//			qprime = q - 1;
+	//			eta = etaqm1;
+	//			eta = MIN(eta, etamax);
+	//			eta = eta / MAX(ONE, ABS(h) * hmax_inv * eta);
+	//			hprime = h * eta;
+	//			iopt[NOR] = iopt[NOR] + 1;
+	//			 //CVMEM  warning_msg(CVMEM sformatf(
+	//			 //  " Order reduced to %d by CVBDFStab at nst = %d,\n    h = %e hnew = %e\n",
+	//			 //  qprime,nst,h,h*eta));
+	//		}
+	//	}
+	//}
+	//else
+	//{
+	//	/* Otherwise, let order increase happen, and
+	//	   reset stability limit counter, nscon.     */
+	//	nscon = 0;
+	//}
+}
 
 /********************* CVsldet ************************************
   This routine detects stability limitation using stored scaled
@@ -3505,6 +3588,7 @@ CVBDFStab(CVodeMem cv_mem)
 
 ********************************************************************/
 
+#ifdef ORIGINAL_CVBDFStab
 static int
 CVsldet(CVodeMem cv_mem)
 {
@@ -3514,8 +3598,10 @@ CVsldet(CVodeMem cv_mem)
 	realtype rr, rrcut, vrrtol, vrrt2, sqtol, rrtol;
 	realtype smink, smaxk, sumrat, sumrsq, vmin, vmax, drrmax, adrr;
 	realtype /*small_cvode,*/ tem, sqmax, saqk, qp, s, sqmaxk, saqj, sqmin;
-	realtype rsa, rsb, rsc, rsd, rse, rd1a, rd1b, rd1c, rd1d;
-	realtype rd2a, rd2b, rd2c, rd3a, rd3b, cest1, corr1;
+	//realtype rsa, rsb, rsc, rsd, rse, rd1a, rd1b, rd1c, rd1d;
+	realtype rsa, rsb, rsc, rsd, rd1a, rd1b, rd1c;
+	//realtype rd2a, rd2b, rd2c, rd3a, rd3b, cest1, corr1;
+	realtype rd2a, rd2b, rd3a, cest1, corr1;
 	realtype ratp, ratm, qfac1, qfac2, bb, rrb;
 
 	/* The following are cutoffs and tolerances used by this routine */
@@ -3770,17 +3856,17 @@ CVsldet(CVodeMem cv_mem)
 		rsb = ssdat[2][k] * rr;
 		rsc = ssdat[3][k] * rr * rr;
 		rsd = ssdat[4][k] * rr * rr * rr;
-		rse = ssdat[5][k] * rr * rr * rr * rr;
+		//rse = ssdat[5][k] * rr * rr * rr * rr;
 		rd1a = rsa - rsb;
 		rd1b = rsb - rsc;
 		rd1c = rsc - rsd;
-		rd1d = rsd - rse;
+		//rd1d = rsd - rse;
 		rd2a = rd1a - rd1b;
 		rd2b = rd1b - rd1c;
-		rd2c = rd1c - rd1d;
+		//rd2c = rd1c - rd1d;
 		rd3a = rd2a - rd2b;
-		rd3b = rd2b - rd2c;
-		rd3b = rd3b;
+		//rd3b = rd2b - rd2c;
+		/* rd3b = rd3b; */
 
 		if (ABS(rd1b) < TINY * smax[k])
 		{
@@ -3841,7 +3927,7 @@ CVsldet(CVodeMem cv_mem)
 	return (kflag);
 
 }
-
+#endif
 
 /*******************************************************************/
 /********* END Private Helper Functions Implementation *************/
diff --git a/cxxKinetics.cxx b/cxxKinetics.cxx
index 17ad6626..6da1a9f6 100644
--- a/cxxKinetics.cxx
+++ b/cxxKinetics.cxx
@@ -15,6 +15,14 @@
 #include "PHRQ_io.h"
 #include "Dictionary.h"
 
+#if defined(PHREEQCI_GUI)
+#ifdef _DEBUG
+#define new DEBUG_NEW
+#undef THIS_FILE
+static char THIS_FILE[] = __FILE__;
+#endif
+#endif
+
 //////////////////////////////////////////////////////////////////////
 // Construction/Destruction
 //////////////////////////////////////////////////////////////////////
@@ -69,41 +77,6 @@ cxxKinetics::~cxxKinetics()
 {
 }
 
-#ifdef SKIP
-void
-cxxKinetics::dump_xml(std::ostream & s_oss, unsigned int indent) const const
-{
-	unsigned int i;
-	s_oss.precision(DBL_DIG - 1);
-	std::string indent0(""), indent1(""), indent2("");
-	for (i = 0; i < indent; ++i)
-		indent0.append(Utilities::INDENT);
-	for (i = 0; i < indent + 1; ++i)
-		indent1.append(Utilities::INDENT);
-	for (i = 0; i < indent + 2; ++i)
-		indent2.append(Utilities::INDENT);
-
-	// Kinetics element and attributes
-	s_oss << indent0;
-	s_oss << "<kinetics " << "\n";
-
-	s_oss << indent1;
-	s_oss << "pitzer_kinetics_gammas=\"" << this->
-		pitzer_kinetics_gammas << "\"" << "\n";
-
-	// components
-	s_oss << indent1;
-	s_oss << "<component " << "\n";
-	for (std::list < cxxKineticsComp >::const_iterator it =
-		 kineticsComps.begin(); it != kineticsComps.end(); ++it)
-	{
-		it->dump_xml(s_oss, indent + 2);
-	}
-
-	return;
-}
-#endif
-
 void
 cxxKinetics::dump_raw(std::ostream & s_oss, unsigned int indent, int * n_out) const
 {
@@ -524,7 +497,7 @@ Current_step(bool incremental_reactions, int reaction_step) const
 			}
 			else
 			{
-				kin_time = this->steps[reaction_step - 1];
+				kin_time = this->steps[(size_t)reaction_step - 1];
 			}
 		}
 		else 
@@ -550,7 +523,7 @@ Current_step(bool incremental_reactions, int reaction_step) const
 			}
 			else
 			{
-				kin_time = this->steps[reaction_step - 1];
+				kin_time = this->steps[(size_t)reaction_step - 1];
 			}
 		}
 		else 
@@ -605,7 +578,7 @@ cxxKinetics::Deserialize(Dictionary & dictionary, std::vector < int >&ints,
 	this->kinetics_comps.clear();
 	for (int i = 0; i < n; i++)
 	{
-		cxxKineticsComp kc;
+		cxxKineticsComp kc(this->io);
 		kc.Deserialize(dictionary, ints, doubles, ii, dd);
 		this->kinetics_comps.push_back(kc);
 	}
diff --git a/cxxMix.cxx b/cxxMix.cxx
index a9161c36..8cd8e0be 100644
--- a/cxxMix.cxx
+++ b/cxxMix.cxx
@@ -8,11 +8,19 @@
 #include <algorithm>			// std::sort
 
 #include "Utils.h"				// define first
-#include "Parser.h"
 #include "Phreeqc.h"
+#include "Parser.h"
 #include "cxxMix.h"
 #include "phqalloc.h"
 
+#if defined(PHREEQCI_GUI)
+#ifdef _DEBUG
+#define new DEBUG_NEW
+#undef THIS_FILE
+static char THIS_FILE[] = __FILE__;
+#endif
+#endif
+
 //////////////////////////////////////////////////////////////////////
 // Construction/Destruction
 //////////////////////////////////////////////////////////////////////
@@ -29,41 +37,6 @@ cxxMix::~cxxMix()
 {
 }
 
-#ifdef SKIP
-void
-cxxMix::dump_xml(std::ostream & s_oss, unsigned int indent) const const
-{
-	unsigned int i;
-	s_oss.precision(DBL_DIG - 1);
-	std::string indent0(""), indent1(""), indent2("");
-	for (i = 0; i < indent; ++i)
-		indent0.append(Utilities::INDENT);
-	for (i = 0; i < indent + 1; ++i)
-		indent1.append(Utilities::INDENT);
-	for (i = 0; i < indent + 2; ++i)
-		indent2.append(Utilities::INDENT);
-
-	// Mix element and attributes
-	s_oss << indent0;
-	s_oss << "<mix " << "\n";
-
-	s_oss << indent1;
-	s_oss << "pitzer_mix_gammas=\"" << this->
-		pitzer_mix_gammas << "\"" << "\n";
-
-	// components
-	s_oss << indent1;
-	s_oss << "<component " << "\n";
-	for (std::list < cxxMixComp >::const_iterator it = mixComps.begin();
-		 it != mixComps.end(); ++it)
-	{
-		it->dump_xml(s_oss, indent + 2);
-	}
-
-	return;
-}
-#endif
-
 void
 cxxMix::dump_raw(std::ostream & s_oss, unsigned int indent, int *n_out) const
 {
@@ -178,4 +151,4 @@ void cxxMix::Vectorize(std::vector<int> &n, std::vector<LDBLE> &f)
 		f.push_back(it->second);
 	}
 }
-const std::vector< std::string > cxxMix::vopts;
\ No newline at end of file
+const std::vector< std::string > cxxMix::vopts;
diff --git a/dense.cpp b/dense.cpp
index 059fa6cc..5c25e8fe 100644
--- a/dense.cpp
+++ b/dense.cpp
@@ -66,6 +66,14 @@
 #include "dense.h"
 #include "smalldense.h"
 
+#if defined(PHREEQCI_GUI)
+#ifdef _DEBUG
+#define new DEBUG_NEW
+#undef THIS_FILE
+static char THIS_FILE[] = __FILE__;
+#endif
+#endif
+
 /* WARNING don`t include any headers below here */
 
 #define ZERO RCONST(0.0)
@@ -74,7 +82,6 @@
 
 /* Implementation */
 
-
 DenseMat
 DenseAllocMat(integertype N)
 {
diff --git a/dumper.cpp b/dumper.cpp
index bc89a50e..edc897e6 100644
--- a/dumper.cpp
+++ b/dumper.cpp
@@ -4,6 +4,14 @@
 #include "Parser.h"
 #include "PHRQ_io.h"
 
+#if defined(PHREEQCI_GUI)
+#ifdef _DEBUG
+#define new DEBUG_NEW
+#undef THIS_FILE
+static char THIS_FILE[] = __FILE__;
+#endif
+#endif
+
 dumper::dumper(PHRQ_io *io)
 :
 PHRQ_base(io)
diff --git a/gases.cpp b/gases.cpp
index 77a484ce..d64d2c97 100644
--- a/gases.cpp
+++ b/gases.cpp
@@ -1,5 +1,14 @@
 #include "Phreeqc.h"
 #include "GasPhase.h"
+
+#if defined(PHREEQCI_GUI)
+#ifdef _DEBUG
+#define new DEBUG_NEW
+#undef THIS_FILE
+static char THIS_FILE[] = __FILE__;
+#endif
+#endif
+
 /* ---------------------------------------------------------------------- */
 int Phreeqc::
 setup_fixed_volume_gas(void)
@@ -22,7 +31,7 @@ setup_fixed_volume_gas(void)
 	{
 		const cxxGasComp *comp_ptr = &(gas_phase_ptr->Get_gas_comps()[i]);
 		int j;
-		struct phase *phase_ptr = phase_bsearch(comp_ptr->Get_phase_name().c_str(), &j, FALSE);
+		class phase *phase_ptr = phase_bsearch(comp_ptr->Get_phase_name().c_str(), &j, FALSE);
 		x[count_unknowns]->type = GAS_MOLES;
 		x[count_unknowns]->description = phase_ptr->name;
 		x[count_unknowns]->phase = phase_ptr;
@@ -56,10 +65,10 @@ build_fixed_volume_gas(void)
  *      sum of partial pressures equation and
  *      mass balance equations for elements contained in gases
  */
-	int row, col;
-	struct master *master_ptr;
-	struct rxn_token *rxn_ptr;
-	struct unknown *unknown_ptr;
+	size_t row, col;
+	class master *master_ptr;
+	class rxn_token *rxn_ptr;
+	class unknown *unknown_ptr;
 	LDBLE coef, coef_elt;
 
 	if (gas_unknown == NULL)
@@ -69,13 +78,13 @@ build_fixed_volume_gas(void)
 	{
 		const cxxGasComp *comp_ptr = &(gas_phase_ptr->Get_gas_comps()[i]);
 		int j;
-		struct phase *phase_ptr = phase_bsearch(comp_ptr->Get_phase_name().c_str(), &j, FALSE);
+		class phase *phase_ptr = phase_bsearch(comp_ptr->Get_phase_name().c_str(), &j, FALSE);
 /*
  *   Determine elements in gas component
  */
 		count_elts = 0;
 		paren_count = 0;
-		if (phase_ptr->rxn_x == NULL)
+		if (phase_ptr->rxn_x.token.size() == 0)
 			continue;
 		add_elt_list(phase_ptr->next_elt, 1.0);
 #define COMBINE
@@ -87,12 +96,12 @@ build_fixed_volume_gas(void)
  */
 		if (debug_prep == TRUE)
 		{
-			output_msg(sformatf( "\n\tMass balance summations %s.\n\n",
+			output_msg(sformatf( "\n\tMass balance summations %s.\n",
 					   phase_ptr->name));
 		}
 
 		/* All elements in gas */
-		for (j = 0; j < count_elts; j++)
+		for (j = 0; j < (int) count_elts; j++)
 		{
 			unknown_ptr = NULL;
 			if (strcmp(elt_list[j].elt->name, "H") == 0)
@@ -140,7 +149,7 @@ build_fixed_volume_gas(void)
 			output_msg(sformatf( "\n\tJacobian summations %s.\n\n",
 					   phase_ptr->name));
 		}
-		for (j = 0; j < count_elts; j++)
+		for (j = 0; j < (int) count_elts; j++)
 		{
 			unknown_ptr = NULL;
 			if (strcmp(elt_list[j].elt->name, "H") == 0)
@@ -174,7 +183,7 @@ build_fixed_volume_gas(void)
 			}
 			row = unknown_ptr->number * (count_unknowns + 1);
 			coef_elt = elt_list[j].coef;
-			for (rxn_ptr = phase_ptr->rxn_x->token + 1;
+			for (rxn_ptr = &phase_ptr->rxn_x.token[0] + 1;
 				 rxn_ptr->s != NULL; rxn_ptr++)
 			{
 
@@ -211,27 +220,27 @@ build_fixed_volume_gas(void)
 				}
 				col = master_ptr->unknown->number;
 				coef = coef_elt * rxn_ptr->coef;
-				store_jacob(&(gas_unknowns[i]->moles),
-							&(array[row + col]), coef);
 				if (debug_prep == TRUE)
 				{
-					output_msg(sformatf( "\t\t%-24s%10.3f\t%d\t%d\n",
+					output_msg(sformatf( "\t\t%-24s%10.3f\t%d\t%d",
 							   master_ptr->s->name, (double) coef,
 							   row / (count_unknowns + 1), col));
 				}
+				store_jacob(&(gas_unknowns[i]->moles),
+					&(my_array[(size_t)row + (size_t)col]), coef);
 			}
 			if (gas_phase_ptr->Get_type() == cxxGasPhase::GP_PRESSURE)
 			{
 				/* derivative wrt total moles of gas */
-				store_jacob(&(phase_ptr->fraction_x),
-							&(array[row + gas_unknown->number]), coef_elt);
 				if (debug_prep == TRUE)
 				{
-					output_msg(sformatf( "\t\t%-24s%10.3f\t%d\t%d\n",
+					output_msg(sformatf( "\t\t%-24s%10.3f\t%d\t%d",
 							   "gas moles", (double) elt_list[j].coef,
 							   row / (count_unknowns + 1),
 							   gas_unknown->number));
 				}
+				store_jacob(&(phase_ptr->fraction_x),
+					&(my_array[(size_t)row + (size_t)gas_unknown->number]), coef_elt);
 			}
 		}
 /*
@@ -246,7 +255,7 @@ build_fixed_volume_gas(void)
 		}
 		unknown_ptr = gas_unknown;
 		row = unknown_ptr->number * (count_unknowns + 1);
-		for (rxn_ptr = phase_ptr->rxn_x->token + 1; rxn_ptr->s != NULL; rxn_ptr++)
+		for (rxn_ptr = &phase_ptr->rxn_x.token[0] + 1; rxn_ptr->s != NULL; rxn_ptr++)
 		{
 			if (rxn_ptr->s != s_eminus && rxn_ptr->s->in == FALSE)
 			{
@@ -303,13 +312,13 @@ build_fixed_volume_gas(void)
 					}
 					col = master_ptr->unknown->number;
 					coef = rxn_ptr->coef;
-					store_jacob(&(phase_ptr->p_soln_x), &(array[row + col]), coef);
 					if (debug_prep == TRUE)
 					{
-						output_msg(sformatf( "\t\t%-24s%10.3f\t%d\t%d\n",
+						output_msg(sformatf( "\t\t%-24s%10.3f\t%d\t%d",
 							master_ptr->s->name, (double) coef,
 							row / (count_unknowns + 1), col));
 					}
+					store_jacob(&(phase_ptr->p_soln_x), &(my_array[(size_t)row + (size_t)col]), coef);
 				}
 			}
 		}
@@ -351,7 +360,7 @@ calc_PR(void)
 	LDBLE r3[4], r3_12, rp, rp3, rq, rz, ri, ri1, one_3 = 0.33333333333333333;
 	LDBLE disct, vinit, v1, ddp, dp_dv, dp_dv2;
 	int it;
-	struct phase *phase_ptr;
+	class phase *phase_ptr;
 	LDBLE V_m = 0, P = 0;
 
 	LDBLE TK = tk_x;
@@ -413,7 +422,7 @@ calc_PR(void)
 		//	continue;
 		b_sum += phase_ptr->fraction_x * phase_ptr->pr_b;
 		size_t i1;
-		struct phase *phase_ptr1;
+		class phase *phase_ptr1;
 		for (i1 = 0; i1 <  gas_unknowns.size(); i1++)
 		{
 			phase_ptr1 = gas_unknowns[i1]->phase;
@@ -427,23 +436,31 @@ calc_PR(void)
 			{
 				if (!strcmp(phase_ptr1->name, "CO2(g)"))
 					a_aa *= 0.81; // Soreide and Whitson, 1992, FPE 77, 217
-				else if (!strcmp(phase_ptr1->name, "H2S(g)"))
+				else if (!strcmp(phase_ptr1->name, "H2S(g)") || !strcmp(phase_ptr1->name, "H2Sg(g)"))
 					a_aa *= 0.81;
-				else if (!strcmp(phase_ptr1->name, "CH4(g)"))
+				else if (!strcmp(phase_ptr1->name, "CH4(g)") || !strcmp(phase_ptr1->name, "Mtg(g)") || !strcmp(phase_ptr1->name, "Methane(g)"))
 					a_aa *= 0.51;
-				else if (!strcmp(phase_ptr1->name, "N2(g)"))
+				else if (!strcmp(phase_ptr1->name, "N2(g)") || !strcmp(phase_ptr1->name, "Ntg(g)"))
 					a_aa *= 0.51;
+				else if (!strcmp(phase_ptr1->name, "Ethane(g)"))
+					a_aa *= 0.51;
+				else if (!strcmp(phase_ptr1->name, "Propane(g)"))
+					a_aa *= 0.45;
 			}
 			if (!strcmp(phase_ptr1->name, "H2O(g)"))
 			{
 				if (!strcmp(phase_ptr->name, "CO2(g)"))
 					a_aa *= 0.81;
-				else if (!strcmp(phase_ptr->name, "H2S(g)"))
+				else if (!strcmp(phase_ptr->name, "H2S(g)") || !strcmp(phase_ptr->name, "H2Sg(g)"))
 					a_aa *= 0.81;
-				else if (!strcmp(phase_ptr->name, "CH4(g)"))
+				else if (!strcmp(phase_ptr->name, "CH4(g)") || !strcmp(phase_ptr->name, "Mtg(g)") || !strcmp(phase_ptr->name, "Methane(g)"))
 					a_aa *= 0.51;
-				else if (!strcmp(phase_ptr->name, "N2(g)"))
+				else if (!strcmp(phase_ptr->name, "N2(g)") || !strcmp(phase_ptr->name, "Ntg(g)"))
 					a_aa *= 0.51;
+				else if (!strcmp(phase_ptr->name, "Ethane(g)"))
+					a_aa *= 0.51;
+				else if (!strcmp(phase_ptr->name, "Propane(g)"))
+					a_aa *= 0.45;
 			}
 			a_aa_sum += phase_ptr->fraction_x * phase_ptr1->fraction_x * a_aa;
 			a_aa_sum2 += phase_ptr1->fraction_x * a_aa;
@@ -589,10 +606,10 @@ calc_PR(void)
 		{
 			phi = B_r * (rz - 1) - log(rz - B) + A / (2.828427 * B) * (B_r - 2.0 * phase_ptr->pr_aa_sum2 / a_aa_sum) *
 				  log((rz + 2.41421356 * B) / (rz - 0.41421356 * B));
-			phi = (phi > 4.44 ? 4.44 : (phi < -3 ? -3 : phi));
+			//phi = (phi > 4.44 ? 4.44 : (phi < -3 ? -3 : phi));
 		}
 		else
-			phi = -3.0; // fugacity coefficient > 0.05
+			phi = -3.0; // fugacity coefficient = 0.05
 		phase_ptr->pr_phi = exp(phi);
 		phase_ptr->pr_si_f = phi / LOG_10;										// pr_si_f updated
 		// ****
@@ -609,8 +626,8 @@ calc_fixed_volume_gas_pressures(void)
 {
 	int n_g = 0;
 	LDBLE lp;
-	struct rxn_token *rxn_ptr;
-	struct phase *phase_ptr;
+	class rxn_token *rxn_ptr;
+	class phase *phase_ptr;
 	bool PR = false, pr_done = false;
 	size_t i;
 /*
@@ -648,8 +665,8 @@ calc_fixed_volume_gas_pressures(void)
 		if (phase_ptr->in == TRUE)
 		{
 			lp = -phase_ptr->lk;
-			//lp = -k_calc(phase_ptr->rxn_x->logk, tk_x, use.Get_gas_phase_ptr()->total_p * PASCAL_PER_ATM);
-			for (rxn_ptr = phase_ptr->rxn_x->token + 1; rxn_ptr->s != NULL;
+			//lp = -k_calc(phase_ptr->rxn_x.logk, tk_x, use.Get_gas_phase_ptr()->total_p * PASCAL_PER_ATM);
+			for (rxn_ptr = &phase_ptr->rxn_x.token[0] + 1; rxn_ptr->s != NULL;
 				 rxn_ptr++)
 			{
 				lp += rxn_ptr->s->la * rxn_ptr->coef;
diff --git a/global_structures.h b/global_structures.h
index aec2ab56..9d07f324 100644
--- a/global_structures.h
+++ b/global_structures.h
@@ -1,6 +1,7 @@
 #ifndef _INC_GLOBAL_STRUCTURES_H
 #define _INC_GLOBAL_STRUCTURES_H
 #include "Surface.h"
+#include "GasPhase.h"
 /* ----------------------------------------------------------------------
  *   #define DEFINITIONS
  * ---------------------------------------------------------------------- */
@@ -40,6 +41,7 @@
 #define DISP 2
 #define STAG 3
 #define NOMIX 4
+#define MIX_BS 5 // mix boundary solutions in electromigration
 
 #define CONVERGED 2
 #define MASS_BALANCE 3
@@ -147,16 +149,8 @@
 // #define MIN_RELATED_LOG_ACTIVITY -30
 #endif
 #define REF_PRES_PASCAL 1.01325E5   /* Reference pressure: 1 atm */
-/*
- *   Hash definitions
- */
-# define SegmentSize		    256
-# define SegmentSizeShift	  8	/* log2(SegmentSize) */
-# define DirectorySize	    256
-# define DirectorySizeShift      8	/* log2(DirectorySize)  */
-# define Prime1			  37
-# define Prime2			  1048583
-# define DefaultMaxLoadFactor   5
+#define MAX_P_NONLLNL 1500.0
+
 //
 // Typedefs and structure definitions
 //
@@ -185,43 +179,6 @@ typedef enum {
 	vmi1, vmi2, vmi3, vmi4, /* ionic strength terms: (i1 + i2/(TK - 228) + i3 * (TK - 228) ) * I^i4 */
 	MAX_LOG_K_INDICES	/* Keep this definition at the end of the enum */
 } LOG_K_INDICES;
-/* HSEARCH(3C) */
-typedef struct entry
-{
-	const char *key;
-	void *data;
-} ENTRY;
-typedef enum
-{ FIND, ENTER } ACTION;
-
-/* TSEARCH(3C) */
-typedef enum
-{ preorder, postorder, endorder, leaf } VISIT;
-
-typedef struct Element
-{
-	/*
-	 ** The user only sees the first two fields,
-	 ** as we pretend to pass back only a pointer to ENTRY.
-	 ** {S}he doesn`t know what else is in here.
-	 */
-	const char *Key;
-	char *Data;
-	struct Element *Next;		/* secret from user    */
-} Element, *Segment;
-
-typedef struct
-{
-	short p;					/* Next bucket to be split      */
-	short maxp;					/* upper bound on p during expansion */
-	long KeyCount;				/* current # keys       */
-	short SegmentCount;			/* current # segments   */
-	short MinLoadFactor;
-	short MaxLoadFactor;
-	Segment *Directory[DirectorySize];
-} HashTable;
-
-typedef unsigned long Address;
 
 typedef struct PHRQMemHeader
 {
@@ -235,102 +192,6 @@ typedef struct PHRQMemHeader
 #endif
 } PHRQMemHeader;
 
-struct model
-{
-	int force_prep;
-	LDBLE temperature;
-	int count_exchange;
-	struct master **exchange;
-
-	int count_kinetics;
-	struct kinetics *kinetics;
-
-	int count_gas_phase;
-	struct phase **gas_phase;
-
-	int count_ss_assemblage;
-	const char **ss_assemblage;
-
-	int count_pp_assemblage;
-	struct phase **pp_assemblage;
-	const char **add_formula;
-	LDBLE *si;
-
-	cxxSurface::DIFFUSE_LAYER_TYPE dl_type;
-	cxxSurface::SURFACE_TYPE surface_type;
-	int only_counter_ions;
-
-	LDBLE thickness;
-	int count_surface_comp;
-	const char **surface_comp;
-	int count_surface_charge;
-	const char **surface_charge;
-	LDBLE pressure;
-	bool numerical_fixed_volume;
-};
-
-
-
-struct name_master
-{
-	const char *name;
-	struct master *master;
-};
-struct name_species
-{
-	const char *name;
-	struct species *s;
-};
-struct name_phase
-{
-	const char *name;
-	struct phase *phase;
-};
-#ifdef SKIP
-struct punch
-{
-	int in;
-	int new_def;
-	struct name_master *totals;
-	int count_totals;
-	struct name_species *molalities;
-	int count_molalities;
-	struct name_species *activities;
-	int count_activities;
-	struct name_phase *pure_phases;
-	int count_pure_phases;
-	struct name_phase *si;
-	int count_si;
-	struct name_phase *gases;
-	int count_gases;
-	struct name_phase *s_s;
-	int count_s_s;
-	struct name_phase *kinetics;
-	int count_kinetics;
-	struct name_master *isotopes;
-	int count_isotopes;
-	struct name_master *calculate_values;
-	int count_calculate_values;
-	int inverse;
-	int sim;
-	int state;
-	int soln;
-	int dist;
-	int time;
-	int step;
-	int rxn;
-	int temp;
-	int ph;
-	int pe;
-	int alk;
-	int mu;
-	int water;
-	int high_precision;
-	int user_punch;
-	int charge_balance;
-	int percent_error;
-};
-#endif
 struct Change_Surf
 {
 	const char *comp_name;
@@ -340,25 +201,76 @@ struct Change_Surf
 	int cell_no;
 	int next;
 };
-
-struct Charge_Group
-{
-	LDBLE z;
-	LDBLE eq;
-};
-
 /*----------------------------------------------------------------------
- *   Save
+ *   CReaction
  *---------------------------------------------------------------------- */
-struct save_values
+class CReaction
 {
-	LDBLE value;
-	int count_subscripts;
-	int *subscripts;
-};
+public:
+	CReaction(void);
+	CReaction(size_t ntoken);
+	~CReaction(void) {}
+	double* Get_logk(void) { return this->logk; }
+	void   Set_logk(double* d);
+	double* Get_dz(void) { return this->dz; }
+	void   Set_dz(double* d);
+	size_t size() { return token.size(); }
+	std::vector<class rxn_token>& Get_tokens(void) { return this->token; }
+	void Set_tokens(const std::vector<class rxn_token>& t) { this->token = t; }
 
-struct save
+public:
+	double logk[MAX_LOG_K_INDICES];
+	double dz[3];
+	std::vector<class rxn_token> token;
+};
+class rxn_token
 {
+public:
+	~rxn_token() {};
+	rxn_token()
+	{
+		s = NULL;
+		coef = 0.0;
+		name = NULL;
+	}
+	class species* s;
+	LDBLE coef;
+	const char* name;
+};
+class save
+{
+public:
+	~save() {};
+	save()
+	{
+		solution = 0;
+		n_solution_user = 0;
+		n_solution_user_end = 0;
+		mix = 0;
+		n_mix_user = 0;
+		n_mix_user_end = 0;
+		reaction = 0;
+		n_reaction_user = 0;
+		n_reaction_user_end = 0;
+		pp_assemblage = 0;
+		n_pp_assemblage_user = 0;
+		n_pp_assemblage_user_end = 0;
+		exchange = 0;
+		n_exchange_user = 0;
+		n_exchange_user_end = 0;
+		kinetics = 0;
+		n_kinetics_user = 0;
+		n_kinetics_user_end = 0;
+		surface = 0;
+		n_surface_user = 0;
+		n_surface_user_end = 0;
+		gas_phase = 0;
+		n_gas_phase_user = 0;
+		n_gas_phase_user_end = 0;
+		ss_assemblage = 0;
+		n_ss_assemblage_user = 0;
+		n_ss_assemblage_user_end = 0;
+	}
 	int solution;
 	int n_solution_user;
 	int n_solution_user_end;
@@ -391,22 +303,56 @@ struct save
 /*----------------------------------------------------------------------
  *   Copy
  *---------------------------------------------------------------------- */
-struct copier
+class copier
 {
-	int count;
-	int max;
-	int *n_user;
-	int *start;
-	int *end;
+public:
+	~copier() {};
+	copier()
+	{}
+	std::vector<int> n_user;
+	std::vector<int> start;
+	std::vector<int> end;
 };
-
 /*----------------------------------------------------------------------
  *   Inverse
  *---------------------------------------------------------------------- */
-struct inverse
+class inverse
 {
+public:
+	~inverse() {};
+	inverse()
+	{
+		n_user = -1;
+		description = NULL;
+		new_def = FALSE;
+		minimal = FALSE;
+		range = FALSE;
+		mp = FALSE;
+		mp_censor = 1e-20;
+		range_max = 1000.0;
+		tolerance = 1e-10;
+		mp_tolerance = 1e-12;
+		//uncertainties.clear();
+		//ph_uncertainties.clear();
+		water_uncertainty = 0.0;
+		mineral_water = TRUE;
+		carbon = TRUE;
+		//dalk_dph.clear();
+		//dalk_dc.clear();
+		count_solns = 0;
+		//solns.clear();
+		//force_solns.clear();
+		//elts.clear();
+		//phases.clear();
+		count_redox_rxns = 0;
+		//isotopes.clear();
+		//i_u.clear();
+		//isotope_unknowns.clear();
+		netpath = NULL;
+		pat = NULL;
+	}
 	int n_user;
-	char *description;
+	char* description;
 	int new_def;
 	int minimal;
 	int range;
@@ -415,395 +361,699 @@ struct inverse
 	LDBLE range_max;
 	LDBLE tolerance;
 	LDBLE mp_tolerance;
-	int count_uncertainties;
-	LDBLE *uncertainties;
-	int count_ph_uncertainties;
-	LDBLE *ph_uncertainties;
+	std::vector<double> uncertainties;
+	std::vector<double> ph_uncertainties;
 	LDBLE water_uncertainty;
 	int mineral_water;
 	int carbon;
-	LDBLE *dalk_dph;
-	LDBLE *dalk_dc;
-	int count_solns;
-	int *solns;
-	int count_force_solns;
-	int *force_solns;
-	int count_elts;
-	struct inv_elts *elts;
-	int count_phases;
-	struct inv_phases *phases;
-	int count_master_list;
-	struct master **master_list;
-	int count_redox_rxns;
-	int count_isotopes;
-	struct inv_isotope *isotopes;
-	int count_i_u;
-	struct inv_isotope *i_u;
-	int count_isotope_unknowns;
-	struct isotope *isotope_unknowns;
-	const char *netpath;
-	const char *pat;
+	std::vector<double> dalk_dph;
+	std::vector<double> dalk_dc;
+	size_t count_solns;
+	std::vector<int> solns;
+	std::vector<bool> force_solns;
+	std::vector<class inv_elts> elts;
+	std::vector<class inv_phases> phases;
+	size_t count_redox_rxns;
+	std::vector<class inv_isotope> isotopes;
+	std::vector<class inv_isotope> i_u;
+	std::vector<class isotope> isotope_unknowns;
+	const char* netpath;
+	const char* pat;
 };
-struct inv_elts
+class inv_elts
 {
-	const char *name;
-	struct master *master;
-	int row;
-	int count_uncertainties;
-	LDBLE *uncertainties;
+public:
+	~inv_elts() {};
+	inv_elts()
+	{
+		name = NULL;
+		master = NULL;
+		row = 0;
+		//uncertainties.clear();
+	}
+	const char* name;
+	class master* master;
+	size_t row;
+	std::vector<double> uncertainties;
 };
-struct inv_isotope
+class inv_isotope
 {
-	const char *isotope_name;
+public:
+	~inv_isotope() {};
+	inv_isotope()
+	{
+		isotope_name = NULL;
+		isotope_number = 0;
+		elt_name = NULL;
+		//uncertainties.clear();
+	}
+	const char* isotope_name;
 	LDBLE isotope_number;
-	const char *elt_name;
-	int count_uncertainties;
-	LDBLE *uncertainties;
+	const char* elt_name;
+	std::vector<double> uncertainties;
 };
-struct inv_phases
+class inv_phases
 {
-	const char *name;
-	struct phase *phase;
+public:
+	~inv_phases() {};
+	inv_phases()
+	{
+		name = NULL;
+		phase = NULL;
+		column = 0;
+		constraint = EITHER;
+		force = FALSE;
+		//isotopes.clear();
+	}
+	const char* name;
+	class phase* phase;
 	int column;
 	int constraint;
 	int force;
-	int count_isotopes;
-	struct isotope *isotopes;
+	std::vector<class isotope> isotopes;
 };
-struct name_coef
+/*----------------------------------------------------------------------
+ *   Jacobian and Mass balance lists
+ *---------------------------------------------------------------------- */
+class Model
 {
-	const char *name;
+public:
+	Model()
+	{
+		force_prep = true;
+		gas_phase_type = cxxGasPhase::GP_UNKNOWN;
+		numerical_fixed_volume = false;
+		dl_type = cxxSurface::NO_DL;
+		surface_type = cxxSurface::UNKNOWN_DL;
+	};
+	~Model()
+	{
+	};
+	bool force_prep;
+	bool numerical_fixed_volume;
+	cxxGasPhase::GP_TYPE gas_phase_type;
+	std::vector<class phase*> gas_phase;
+	std::vector<const char*> ss_assemblage;
+	std::vector<class phase*> pp_assemblage;
+	std::vector<double> si;
+	std::vector<const char*> add_formula;
+	cxxSurface::DIFFUSE_LAYER_TYPE dl_type;
+	cxxSurface::SURFACE_TYPE surface_type;
+	std::vector<const char*> surface_comp;
+	std::vector<const char*> surface_charge;
+};
+class name_coef
+{
+public:
+	~name_coef() {};
+	name_coef()
+	{
+		name = NULL;
+		coef = 0;
+	}
+	const char* name;
 	LDBLE coef;
 };
 /*----------------------------------------------------------------------
  *   Species_list
  *---------------------------------------------------------------------- */
-struct species_list
+class species_list
 {
-	struct species *master_s;
-	struct species *s;
+public:
+	~species_list() {};
+	species_list()
+	{
+		master_s = NULL;
+		s = NULL;
+		coef = 0;
+	}
+	class species* master_s;
+	class species* s;
 	LDBLE coef;
 };
-
 /*----------------------------------------------------------------------
  *   Jacobian and Mass balance lists
  *---------------------------------------------------------------------- */
-struct list0
+class list0
 {
-	LDBLE *target;
+public:
+	~list0() {};
+	list0()
+	{
+		target = NULL;
+		coef = 0;
+	}
+	LDBLE* target;
 	LDBLE coef;
 };
-struct list1
+class list1
 {
-	LDBLE *source;
-	LDBLE *target;
+public:
+	~list1() {};
+	list1()
+	{
+		source = NULL;
+		target = NULL;
+	}
+	LDBLE* source;
+	LDBLE* target;
 };
-struct list2
+class list2
 {
-	LDBLE *source;
-	LDBLE *target;
+public:
+	~list2() {};
+	list2()
+	{
+		source = NULL;
+		target = NULL;
+		coef = 0;
+	}
+	LDBLE* source;
+	LDBLE* target;
 	LDBLE coef;
 };
-
- struct isotope
- {
- 	LDBLE isotope_number;
- 	const char *elt_name;
- 	const char *isotope_name;
- 	LDBLE total;
- 	LDBLE ratio;
- 	LDBLE ratio_uncertainty;
- 	LDBLE x_ratio_uncertainty;
- 	struct master *master;
- 	struct master *primary;
- 	LDBLE coef;					/* coefficient of element in phase */
-};
-struct iso
+class isotope
 {
-	const char *name;
+public:
+	~isotope() {};
+	isotope()
+	{
+		isotope_number = 0;
+		elt_name = NULL;
+		isotope_name = NULL;
+		total = 0;
+		ratio = 0;
+		ratio_uncertainty = 0;
+		x_ratio_uncertainty = 0;
+		master = NULL;
+		primary = NULL;
+		coef = 0;					/* coefficient of element in phase */
+	}
+	LDBLE isotope_number;
+	const char* elt_name;
+	const char* isotope_name;
+	LDBLE total;
+	LDBLE ratio;
+	LDBLE ratio_uncertainty;
+	LDBLE x_ratio_uncertainty;
+	class master* master;
+	class master* primary;
+	LDBLE coef;
+};
+class iso
+{
+public:
+	~iso() {};
+	iso()
+	{
+		name = NULL;
+		value = 0;
+		uncertainty = 0.05;
+	}
+	const char* name;
 	LDBLE value;
 	LDBLE uncertainty;
 };
 /*----------------------------------------------------------------------
  *   Transport data
  *---------------------------------------------------------------------- */
-struct stag_data
+class stag_data
 {
+public:
+	~stag_data() {};
+	stag_data()
+	{
+		count_stag = 0;
+		exch_f = 0;
+		th_m = 0;
+		th_im = 0;
+	}
 	int count_stag;
 	LDBLE exch_f;
 	LDBLE th_m;
 	LDBLE th_im;
 };
-struct cell_data
+class cell_data
 {
+public:
+	~cell_data() {};
+	cell_data()
+	{
+		length = 1;
+		mid_cell_x = 1.;
+		disp = 1.0;
+		temp = 25.;
+		// free (uncharged) porewater porosities
+		por = 0.1;
+		// interlayer water porosities
+		por_il = 0.01;
+		// potential (V)
+		potV = 0;
+		punch = FALSE;
+		print = FALSE;
+		same_model = FALSE;
+	}
 	LDBLE length;
 	LDBLE mid_cell_x;
 	LDBLE disp;
 	LDBLE temp;
-	LDBLE por;				/* free (uncharged) porewater porosities */
-	LDBLE por_il;			/* interlayer water porosities */
-	LDBLE potV;				/* potential (V) */
+	LDBLE por;
+	LDBLE por_il;
+	LDBLE potV;
 	int punch;
 	int print;
+	int same_model;
 };
-
 /*----------------------------------------------------------------------
  *   Keywords
  *---------------------------------------------------------------------- */
- struct key
- {
- 	char *name;
- 	int keycount;
- };
- struct const_key
- {
- 	const char *name;
- 	int keycount;
-};
-
+//class key
+//{
+//public:
+//	~key() {};
+//	key()
+//	{
+//		name = NULL;
+//		keycount = 0;
+//	}
+//	char* name;
+//	int keycount = 0;
+// };
+//class const_key
+//{
+//public:
+//	~const_key() {};
+//	const_key()
+//	{
+//		name = NULL;
+//		keycount = 0;
+//	}
+//	const char* name;
+//	int keycount;
+//};
 /*----------------------------------------------------------------------
  *   Elements
  *---------------------------------------------------------------------- */
-struct element
+class element
 {
-	const char *name;					/* element name */
-	/*    int in; */
-	struct master *master;
-	struct master *primary;
+public:
+	~element() {};
+	element()
+	{
+		// element name
+		name = NULL;
+		/*    int in; */
+		master = NULL;
+		primary = NULL;
+		gfw = 0;
+	}
+	const char* name;
+	class master* master;
+	class master* primary;
 	LDBLE gfw;
 };
 /*----------------------------------------------------------------------
  *   Element List
  *---------------------------------------------------------------------- */
-struct elt_list
-{								/* list of name and number of elements in an equation */
-	struct element *elt;		/* pointer to element structure */
-	LDBLE coef;					/* number of element e's in eqn */
-};
-/*----------------------------------------------------------------------
- *   Reaction
- *---------------------------------------------------------------------- */
-struct reaction
-{
-	LDBLE logk[MAX_LOG_K_INDICES];
-	LDBLE dz[3];
-	struct rxn_token *token;
-};
-struct rxn_token
-{
-	struct species *s;
-	LDBLE coef;
-	const char *name;
-};
-class cxxChemRxn
+class elt_list
 {
 public:
-	cxxChemRxn(void)
-	{
-		for (size_t i = 0; i < MAX_LOG_K_INDICES; i++)
-		{
-			logk[i] = 0.0;
-		}
-		for (size_t i = 0; i < 3; i++)
-		{
-			dz[i] =0.0;
-		}
+	~elt_list() {};
+	elt_list()
+	{	/* list of name and number of elements in an equation */
+		elt = NULL;	/* pointer to element structure */
+		coef = 0.0;			/* number of element e's in eqn */
 	}
-	cxxChemRxn(struct reaction *rxn)
-	{
-		for (size_t i = 0; i < MAX_LOG_K_INDICES; i++)
-		{
-			logk[i] = rxn->logk[i];
-		}
-		for (size_t i = 0; i < 3; i++)
-		{
-			dz[i] = rxn->dz[i];
-		}
-		struct rxn_token *next_token;
-		next_token = rxn->token;
-		this->tokens.push_back(*next_token++);
-		while (next_token->s != NULL || next_token->name != NULL)
-		{
-			this->tokens.push_back(*next_token++);
-		}
-	}
-	~cxxChemRxn(void) {}
-	LDBLE *Get_logk(void) {return this->logk;}
-	void   Set_logk(LDBLE *d)
-	{
-		for (size_t i = 0; i < MAX_LOG_K_INDICES; i++)
-		{
-			logk[i] = d[i];
-		}
-
-	}
-	LDBLE *Get_dz(void) {return this->dz;}
-	void   Set_dz(LDBLE *d)
-	{
-		for (size_t i = 0; i < 3; i++)
-		{
-			dz[i] = d[i];
-		}
-	}
-	std::vector<struct rxn_token> &Get_tokens(void) {return this->tokens;}
-	void Set_tokens(const std::vector<struct rxn_token> &t) {this->tokens = t;}
-
-protected:
-	LDBLE logk[MAX_LOG_K_INDICES];
-	LDBLE dz[3];
-	std::vector<struct rxn_token> tokens;
+	class element* elt;
+	LDBLE coef;
 };
 /*----------------------------------------------------------------------
  *   Species
  *---------------------------------------------------------------------- */
-struct species
-{								/* all data pertinent to an aqueous species */
-	const char *name;					/* name of species */
-	const char *mole_balance;			/* formula for mole balance */
-	int in;						/* species used in model if TRUE */
+class species
+{
+public:
+	~species() {};
+	species()
+	{	/* all data pertinent to an aqueous species */
+		name = NULL;          // name of species 
+		mole_balance = NULL;  // formula for mole balance 
+		in = FALSE;           // set internally if species in model
+		number = 0;
+		// points to master species list, NULL if not primary master
+		primary = NULL;
+		// points to master species list, NULL if not secondary master
+		secondary = NULL;
+		gfw = 0;              // gram formula wt of species
+		z = 0;                // charge of species
+		// tracer diffusion coefficient in water at 25oC, m2/s
+		dw = 0;
+		// correct Dw for temperature: Dw(TK) = Dw(298.15) * exp(dw_t / TK - dw_t / 298.15)
+		dw_t = 0;
+		// parms for calc'ng SC = SC0 * exp(-dw_a * z * mu^0.5 / (1 + DH_B * dw_a2 * mu^0.5))
+		dw_a = 0;
+		dw_a2 = 0;
+		dw_a_visc = 0;   // viscosity correction of SC
+		dw_t_SC = 0;     // contribution to SC, for calc'ng transport number with BASIC
+		dw_corr = 0;	 // dw corrected for TK and mu
+		erm_ddl = 0;     // enrichment factor in DDL
+		equiv = 0;       // equivalents in exchange species
+		alk = 0;	     // alkalinity of species, used for cec in exchange
+		carbon = 0;      // stoichiometric coefficient of carbon in species
+		co2 = 0;         // stoichiometric coefficient of C(4) in species
+		h = 0;           // stoichiometric coefficient of H in species
+		// stoichiometric coefficient of O in species
+		o = 0;
+		// WATEQ Debye Huckel a and b-dot; active_fraction coef for exchange species
+		dha = 0, dhb = 0, a_f = 0;
+		lk = 0;           // log10 k at working temperature
+		// log kt0, delh, 6 coefficients analytical expression + volume terms
+		for (size_t i = 0; i < MAX_LOG_K_INDICES; i++) logk[i] = 0;
+		// 7 coefficients analytical expression for B, D, anion terms and pressure in Jones_Dole viscosity eqn
+		for (size_t i = 0; i < 10; i++) Jones_Dole[i] = 0;
+		// regression coefficients to calculate temperature dependent phi_0and b_v of Millero density model
+		for (size_t i = 0; i < 7; i++) millero[i] = 0;
+		original_units = kjoules;  // enum with original delta H units
+		//add_logk.clear();
+		lg = 0;            // log10 activity coefficient, gamma
+		lg_pitzer = 0;     // log10 activity coefficient, from pitzer calculation
+		lm = 0;            // log10 molality
+		la = 0;		       // log10 activity
+		dg = 0;		       // gamma term for jacobian
+		dg_total_g = 0;
+		moles = 0;		   // moles in solution; moles/mass_water = molality
+		type = 0;          // flag indicating presence in model and types of equations
+		gflag = 0;		   // flag for preferred activity coef eqn
+		exch_gflag = 0;    // flag for preferred activity coef eqn
+		// vector of elements
+		//next_elt.clear();
+		//next_secondary.clear();
+		//next_sys_total.clear();
+		// switch to check equation for charge and element balance
+		check_equation = TRUE;
+		//CReaction rxn;   // data base reaction
+		//CReaction rxn_s; // reaction converted to secondary and primary master species
+		//CReaction rxn_x; // reaction to be used in model
+		// (1 + sum(g)) * moles
+		tot_g_moles = 0;
+		// sum(moles*g*Ws/Waq)
+		tot_dh2o_moles = 0;
+		for (size_t i = 0; i < 5; i++) cd_music[i] = 0;
+		for (size_t i = 0; i < 3; i++) dz[i] = 0;
+		original_deltav_units = cm3_per_mol;
+	}
+	const char* name;
+	const char* mole_balance; 
+	int in;
 	int number;
-	struct master *primary;		/* points to master species list, NULL if not primary master */
-	struct master *secondary;	/* points to master species list, NULL if not secondary master */
-	LDBLE gfw;					/* gram formula wt of species */
-	LDBLE z;					/* charge of species */
-	LDBLE dw;					/* tracer diffusion coefficient in water at 25oC, m2/s */
-	LDBLE dw_t;					/* correct Dw for temperature: Dw(TK) = Dw(298.15) * exp(dw_t / TK - dw_t / 298.15) */
-	LDBLE dw_a;					/* parms for calc'ng SC = SC0 * exp(-dw_a * z * mu^0.5 / (1 + DH_B * dw_a2 * mu^0.5)) */
-	LDBLE dw_a2;				/*  */
-	LDBLE dw_a_visc;			/* viscosity correction of SC */
-	LDBLE dw_t_SC;				/* contribution to SC, for calc'ng transport number with BASIC */
-	LDBLE dw_corr;				/* dw corrected for TK and mu */
-	LDBLE erm_ddl;				/* enrichment factor in DDL */
-	LDBLE equiv;				/* equivalents in exchange species */
-	LDBLE alk;					/* alkalinity of species, used for cec in exchange */
-	LDBLE carbon;				/* stoichiometric coefficient of carbon in species */
-	LDBLE co2;					/* stoichiometric coefficient of C(4) in species */
-	LDBLE h;					/* stoichiometric coefficient of H in species */
-	LDBLE o;					/* stoichiometric coefficient of O in species */
-	LDBLE dha, dhb, a_f;		/* WATEQ Debye Huckel a and b-dot; active_fraction coef for exchange species */
-	LDBLE lk;					/* log10 k at working temperature */
-	LDBLE logk[MAX_LOG_K_INDICES];				/* log kt0, delh, 6 coefficients analytical expression + volume terms */
-	LDBLE Jones_Dole[10];		/* 7 coefficients analytical expression for B, D, anion terms and pressure in Jones_Dole viscosity eqn */
-/* VP: Density Start */
-	LDBLE millero[7];		    /* regression coefficients to calculate temperature dependent phi_0 and b_v of Millero density model */
-	/* VP: Density End */
-	DELTA_H_UNIT original_units;	/* enum with original delta H units */
-	int count_add_logk;
-	struct name_coef *add_logk;
-	LDBLE lg;					/* log10 activity coefficient, gamma */
-	LDBLE lg_pitzer;			/* log10 activity coefficient, from pitzer calculation */
-	LDBLE lm;					/* log10 molality */
-	LDBLE la;					/* log10 activity */
-	LDBLE dg;					/* gamma term for jacobian */
+	class master* primary;
+	class master* secondary;
+	LDBLE gfw;
+	LDBLE z;
+	LDBLE dw;
+	LDBLE dw_t;
+	LDBLE dw_a;
+	LDBLE dw_a2;
+	LDBLE dw_a_visc;
+	LDBLE dw_t_SC;
+	LDBLE dw_corr;
+	LDBLE erm_ddl;
+	LDBLE equiv;
+	LDBLE alk;
+	LDBLE carbon;
+	LDBLE co2;
+	LDBLE h;
+	LDBLE o;	
+	LDBLE dha, dhb, a_f;
+	LDBLE lk;
+	LDBLE logk[MAX_LOG_K_INDICES];
+	LDBLE Jones_Dole[10];
+	LDBLE millero[7];
+	DELTA_H_UNIT original_units;
+	std::vector<class name_coef> add_logk;
+	LDBLE lg;
+	LDBLE lg_pitzer;
+	LDBLE lm;
+	LDBLE la;
+	LDBLE dg;
 	LDBLE dg_total_g;
-	LDBLE moles;				/* moles in solution; moles/mass_water = molality */
-	int type;					/* flag indicating presence in model and types of equations */
-	int gflag;					/* flag for preferred activity coef eqn */
-	int exch_gflag;				/* flag for preferred activity coef eqn */
-	struct elt_list *next_elt;	/* pointer to next element */
-	struct elt_list *next_secondary;
-	struct elt_list *next_sys_total;
-	int check_equation;			/* switch to check equation for charge and element balance */
-	struct reaction *rxn;		/* pointer to data base reaction */
-	struct reaction *rxn_s;		/* pointer to reaction converted to secondary and primary
-								   master species */
-	struct reaction *rxn_x;		/* reaction to be used in model */
-	LDBLE tot_g_moles;			/* (1 + sum(g)) * moles */
-	LDBLE tot_dh2o_moles;		/* sum(moles*g*Ws/Waq) */
+	LDBLE moles;
+	int type;
+	int gflag;
+	int exch_gflag;
+	std::vector<class elt_list> next_elt;
+	std::vector<class elt_list> next_secondary;
+	std::vector<class elt_list> next_sys_total;
+	int check_equation;
+	CReaction rxn;
+	CReaction rxn_s;
+	CReaction rxn_x;
+	LDBLE tot_g_moles;
+	LDBLE tot_dh2o_moles;
 	LDBLE cd_music[5];
 	LDBLE dz[3];
 	DELTA_V_UNIT original_deltav_units;
 };
-struct logk
-{								/* Named log K's */
-	const char *name;					/* name of species */
-	LDBLE lk;					/* log10 k at working temperature */
-	LDBLE log_k[MAX_LOG_K_INDICES];				/* log kt0, delh, 6 coefficients analalytical expression */
-	DELTA_H_UNIT original_units;	/* enum with original delta H units */
-	int count_add_logk;
+class logk
+{
+public:
+	~logk() {};
+	logk()
+	{	/* Named log K's */
+		name = NULL;		 // name of species 
+		lk = 0.0;	         // log10 k at working temperature                   
+		// log kt0, delh, 6 coefficients analalytical expression 
+		for (size_t i = 0; i < MAX_LOG_K_INDICES; i++) log_k[i] = 0;
+		// enum with original delta H units 
+		original_units = kjoules;	   
+		done = FALSE;
+		//add_logk.clear();
+		// log kt0, delh, 5 coefficients analalytical expression 
+		for (size_t i = 0; i < MAX_LOG_K_INDICES; i++) log_k_original[i] = 0;
+		original_deltav_units = cm3_per_mol;
+	}
+	const char* name;
+	LDBLE lk;
+	LDBLE log_k[MAX_LOG_K_INDICES];
+	DELTA_H_UNIT original_units;
 	int done;
-	struct name_coef *add_logk;
-	LDBLE log_k_original[MAX_LOG_K_INDICES];	/* log kt0, delh, 5 coefficients analalytical expression */
+	std::vector<class name_coef> add_logk;
+	LDBLE log_k_original[MAX_LOG_K_INDICES];
 	DELTA_V_UNIT original_deltav_units;
 };
-
 /*----------------------------------------------------------------------
  *   Phases
  *---------------------------------------------------------------------- */
-struct phase
-{								/* all data pertinent to a pure solid phase */
-	const char *name;					/* name of species */
-	const char *formula;				/* chemical formula */
-	int in;						/* species used in model if TRUE */
-	LDBLE lk;					/* log10 k at working temperature */
-	LDBLE logk[MAX_LOG_K_INDICES];				/* log kt0, delh, 6 coefficients analalytical expression */
-	DELTA_H_UNIT original_units;	/* enum with original delta H units */
+class phase
+{
+public:
+	~phase() {};
+	phase()
+	{	/* all data pertinent to a pure solid phase */
+		name = NULL;                //name of species 
+		formula = NULL;				// chemical formula 
+		in = FALSE;					// species used in model if TRUE 
+		lk = 0;					    // log10 k at working temperature 
+		// log kt0, delh, 6 coefficients analalytical expression
+		for (size_t i = 0; i < MAX_LOG_K_INDICES; i++) logk[i] = 0;
+		// enum with original delta H units 
+		original_units = kjoules;	
+		original_deltav_units = cm3_per_mol;
+		//add_logk.clear();
+		moles_x = 0;
+		delta_max = 0;
+		p_soln_x = 0;
+		fraction_x = 0;
+		log10_lambda = 0;
+		log10_fraction_x = 0;
+		dn = 0, dnb = 0, dnc = 0;
+		gn = 0, gntot = 0;
+		gn_n = 0, gntot_n = 0;
+		// gas: critical TK, critical P(atm), Pitzer acentric coeff 
+		t_c = 0, p_c = 0, omega = 0;  
+		// Peng-Robinson parm's
+		pr_a = 0, pr_b = 0, pr_alpha = 0;	
+		// Temperature (K), Pressure (atm)
+		pr_tk = 0, pr_p = 0;
+		// fugacity coefficient (-) 
+		pr_phi = 0;		
+		// for calculating multicomponent phi 
+		pr_aa_sum2 = 0;
+		// delta_v[0] = [1] + [2]*T + [3]/T + [4]*log10(T) + [5]/T^2 + [6]*T^2 + [7]*P
+		for (size_t i = 0; i < 9; i++) delta_v[i] = 0;
+		// si adapter: log10(phi) - delta_v[0] * (P - 1) /RT
+		pr_si_f = 0;	
+		// Peng-Robinson in the calc's, or not
+		pr_in = false;
+		// flag indicating presence in model and types of equations
+		type = SOLID;	
+		// list of elements in phase 
+		//next_elt.clear();	    
+		//next_sys_total.clear();
+		// switch to check equation for charge and element balance
+		check_equation = TRUE;
+		// data base reaction
+		//CReaction rxn;
+		// reaction converted to secondary and primary master species
+		//CReaction rxn_s;
+		// reaction to be used in model
+		//CReaction rxn_x;
+		// equation contains solids or gases                    
+		replaced = FALSE;                       
+		in_system = FALSE;
+	}
+	const char* name;
+	const char* formula;
+	int in;
+	LDBLE lk;
+	LDBLE logk[MAX_LOG_K_INDICES];
+	DELTA_H_UNIT original_units;
 	DELTA_V_UNIT original_deltav_units;
-	int count_add_logk;
-	struct name_coef *add_logk;
+	std::vector<class name_coef> add_logk;
 	LDBLE moles_x;
 	LDBLE delta_max;
 	LDBLE p_soln_x;
 	LDBLE fraction_x;
-	LDBLE log10_lambda, log10_fraction_x;
+	LDBLE log10_lambda;
+	LDBLE log10_fraction_x;
 	LDBLE dn, dnb, dnc;
 	LDBLE gn, gntot;
 	LDBLE gn_n, gntot_n;
-	LDBLE t_c, p_c, omega; /* gas: critical TK, critical P(atm), Pitzer acentric coeff */
-	LDBLE pr_a, pr_b, pr_alpha;		/* Peng-Robinson parm's */
-	LDBLE pr_tk, pr_p;			/* Temperature (K), Pressure (atm) */
-	LDBLE pr_phi;				/* fugacity coefficient (-) */
-	LDBLE pr_aa_sum2;			/* for calculating multicomponent phi */
-	LDBLE delta_v[9];			/* delta_v[0] = [1] + [2]*T + [3]/T + [4]*log10(T) + [5]/T^2 + [6]*T^2 + [7]*P */
-	LDBLE pr_si_f;				/* si adapter: log10(phi) - delta_v[0] * (P - 1) /RT */
-	bool pr_in;					/* Peng-Robinson in the calc's, or not */
-
-	int type;					/* flag indicating presence in model and types of equations */
-	struct elt_list *next_elt;	/* pointer to list of elements in phase */
-	struct elt_list *next_sys_total;
-	int check_equation;			/* switch to check equation for charge and element balance */
-	struct reaction *rxn;		/* pointer to data base reaction */
-	struct reaction *rxn_s;		/* pointer to reaction converted to secondary and primary
-								   master species */
-	struct reaction *rxn_x;		/* reaction to be used in model */
-	int replaced;               /* equation contains solids or gases */
+	LDBLE t_c, p_c, omega; 
+	LDBLE pr_a, pr_b, pr_alpha;
+	LDBLE pr_tk, pr_p;
+	LDBLE pr_phi;
+	LDBLE pr_aa_sum2;
+	LDBLE delta_v[9];
+	LDBLE pr_si_f;
+	bool pr_in;
+	int type;	
+	std::vector<class elt_list> next_elt;
+	std::vector<class elt_list> next_sys_total;
+	int check_equation;
+	CReaction rxn;
+	CReaction rxn_s;
+	CReaction rxn_x;
+	int replaced;
 	int in_system;
 };
 /*----------------------------------------------------------------------
  *   Master species
  *---------------------------------------------------------------------- */
- struct master
- {								/* list of name and number of elements in an equation */
- 	int in;						/* TRUE if in model, FALSE if out, REWRITE if other mb eq */
- 	int number;					/* sequence number in list of masters */
- 	int last_model;				/* saved to determine if model has changed */
- 	int type;					/* AQ or EX */
- 	int primary;				/* TRUE if master species is primary */
- 	LDBLE coef;					/* coefficient of element in master species */
- 	LDBLE total;				/* total concentration for element or valence state */
- 	LDBLE isotope_ratio;
- 	LDBLE isotope_ratio_uncertainty;
- 	int isotope;
- 	LDBLE total_primary;
- 	/*    LDBLE la;  */ /* initial guess of master species log activity */
- 	struct element *elt;		/* element structure */
- 	LDBLE alk;					/* alkalinity of species */
- 	LDBLE gfw;					/* default gfw for species */
- 	const char *gfw_formula;			/* formula from which to calcuate gfw */
- 	struct unknown *unknown;	/* pointer to unknown structure */
- 	struct species *s;			/* pointer to species structure */
- 	struct reaction *rxn_primary;	/* reaction writes master species in terms of primary
- 									   master species */
- 	struct reaction *rxn_secondary;	/* reaction writes master species in terms of secondary
- 									   master species */
-	const char * pe_rxn;
- 	int minor_isotope;
+class master
+{
+public:
+	~master() {};
+	master()
+	{	
+		// TRUE if in model, FALSE if out, REWRITE if other mb eq
+		in = 0;
+		// sequence number in list of masters
+		number = 0;
+		// saved to determine if model has changed
+		last_model = FALSE;
+		// AQ or EX
+		type = 0;
+		// TRUE if master species is primary
+		primary = FALSE;
+		// coefficient of element in master species
+		coef = 0;
+		// total concentration for element or valence state
+		total = 0;
+		isotope_ratio = 0;
+		isotope_ratio_uncertainty = 0;
+		isotope = 0;
+		total_primary = 0;
+		// element structure
+		elt = NULL;
+		// alkalinity of species
+		alk = 0;
+		// default gfw for species
+		gfw = 1;
+		// formula from which to calcuate gfw
+		gfw_formula = NULL;
+		// pointer to unknown structure
+		unknown = NULL;
+		// pointer to species structure
+		s = NULL;
+		// reaction writes master species in terms of primary  master species
+		//CReaction rxn_primary;
+		// reaction writes master species in terms of secondary master species
+		//CReaction rxn_secondary;
+		pe_rxn = NULL;
+		minor_isotope = FALSE;
+	}
+	int in;
+	size_t number;
+	int last_model;
+	int type;
+	int primary;
+	LDBLE coef;
+	LDBLE total;
+	LDBLE isotope_ratio;
+	LDBLE isotope_ratio_uncertainty;
+	int isotope;
+	LDBLE total_primary;
+	class element* elt;
+	LDBLE alk;
+	LDBLE gfw;
+	const char* gfw_formula;
+	class unknown* unknown;
+	class species* s;
+	CReaction rxn_primary;
+	CReaction rxn_secondary;
+	const char* pe_rxn;
+	int minor_isotope;
 };
 /*----------------------------------------------------------------------
  *   Unknowns
  *---------------------------------------------------------------------- */
-struct unknown
+class unknown
 {
+public:
+	~unknown() {};
+	unknown()
+	{
+		type = 0;
+		moles = 0;
+		ln_moles = 0;
+		f = 0;
+		sum = 0;
+		delta = 0;
+		la = 0;
+		number = 0;
+		description = NULL;
+		//master.clear();
+		phase = NULL;
+		si = 0;
+		n_gas_phase_user = 0;
+		s = NULL;
+		exch_comp = NULL;
+		pp_assemblage_comp_name = NULL;
+		pp_assemblage_comp_ptr = NULL;
+		ss_name = NULL;
+		ss_ptr = NULL;
+		ss_comp_name = NULL;
+		ss_comp_ptr = NULL;
+		ss_comp_number = 0;
+		ss_in = FALSE;
+		surface_comp = NULL;
+		surface_charge = NULL;
+		related_moles = 0;
+		potential_unknown = NULL;
+		potential_unknown1 = NULL;
+		potential_unknown2 = NULL;
+		// list for CD_MUSIC of comps that contribute to 0 plane mass-balance term
+		//comp_unknowns.clear();
+		phase_unknown = NULL;
+		mass_water = 1;
+		dissolve_only = FALSE;
+		inert_moles = 0;
+		V_m = 0;
+		pressure = 1;
+		mb_number = 0;
+		iteration = 0;
+	}
 	int type;
 	LDBLE moles;
 	LDBLE ln_moles;
@@ -811,30 +1061,30 @@ struct unknown
 	LDBLE sum;
 	LDBLE delta;
 	LDBLE la;
-	int number;
-	const char *description;
-	struct master **master;
-	struct phase *phase;
+	size_t number;
+	const char* description;
+	std::vector<class master*> master;
+	class phase* phase;
 	LDBLE si;
 	int n_gas_phase_user;
-	struct species *s;
-	const char * exch_comp;
-	const char *pp_assemblage_comp_name;
-	void *pp_assemblage_comp_ptr; 
-	const char * ss_name;
-	void *ss_ptr; 
-	const char * ss_comp_name;
-	void *ss_comp_ptr;
+	class species* s;
+	const char* exch_comp;
+	const char* pp_assemblage_comp_name;
+	void* pp_assemblage_comp_ptr;
+	const char* ss_name;
+	void* ss_ptr;
+	const char* ss_comp_name;
+	void* ss_comp_ptr;
 	int ss_comp_number;
 	int ss_in;
-	const char *surface_comp;
-	const char *surface_charge;
+	const char* surface_comp;
+	const char* surface_charge;
 	LDBLE related_moles;
-	struct unknown *potential_unknown, *potential_unknown1,
-		*potential_unknown2;
-	int count_comp_unknowns;
-	struct unknown **comp_unknowns;	/* list for CD_MUSIC of comps that contribute to 0 plane mass-balance term */
-	struct unknown *phase_unknown;
+	class unknown* potential_unknown;
+	class unknown* potential_unknown1;
+	class unknown* potential_unknown2;
+	std::vector<class unknown*> comp_unknowns;
+	class unknown* phase_unknown;
 	LDBLE mass_water;
 	int dissolve_only;
 	LDBLE inert_moles;
@@ -843,38 +1093,100 @@ struct unknown
 	int mb_number;
 	int iteration;
 };
-
 /*----------------------------------------------------------------------
  *   Reaction work space
  *---------------------------------------------------------------------- */
-struct reaction_temp
+class reaction_temp
 {
+public:
+	~reaction_temp() {};
+	reaction_temp()
+	{
+		for (size_t i = 0; i < MAX_LOG_K_INDICES; i++) logk[i] = 0;
+		for (size_t i = 0; i < 3; i++) dz[i] = 0;
+		//token.clear();
+	}
 	LDBLE logk[MAX_LOG_K_INDICES];
 	LDBLE dz[3];
-	struct rxn_token_temp *token;
+	std::vector<class rxn_token_temp> token;
 };
-struct rxn_token_temp
-{								/* data for equations, aq. species or minerals */
-	const char *name;					/* pointer to a species name (formula) */
-	LDBLE z;					/* charge on species */
-	struct species *s;
-	struct unknown *unknown;
-	LDBLE coef;					/* coefficient of species name */
-};
-struct unknown_list
+class rxn_token_temp
 {
-	struct unknown *unknown;
-	LDBLE *source;
-	LDBLE *gamma_source;
-	/*    int row; */
-	/*    int col; */
+public:
+	~rxn_token_temp() {};
+	rxn_token_temp()
+	{	// data for equations, aq. species or minerals
+		name = NULL;		// pointer to a species name (formula)
+		z = 0;		// charge on species 
+		s = NULL;
+		unknown = NULL;
+		coef = 0;			// coefficient of species name 
+	}
+	const char* name;
+	LDBLE z;
+	class species* s;
+	class unknown* unknown;
+	LDBLE coef;
+};
+class unknown_list
+{
+public:
+	~unknown_list() {};
+	unknown_list()
+	{
+		unknown = NULL;
+		source = NULL;
+		gamma_source = NULL;
+		coef = 0;
+	}
+	class unknown* unknown;
+	LDBLE* source;
+	LDBLE* gamma_source;
 	LDBLE coef;
 };
 /* ----------------------------------------------------------------------
  *   Print
  * ---------------------------------------------------------------------- */
-struct prints
+class prints
 {
+public:
+	~prints() {};
+	prints()
+	{
+		all = 0;
+		initial_solutions = 0;
+		initial_exchangers = 0;
+		reactions = 0;
+		gas_phase = 0;
+		ss_assemblage = 0;
+		pp_assemblage = 0;
+		surface = 0;
+		exchange = 0;
+		kinetics = 0;
+		totals = 0;
+		eh = 0;
+		species = 0;
+		saturation_indices = 0;
+		irrev = 0;
+		mix = 0;
+		reaction = 0;
+		use = 0;
+		logfile = 0;
+		punch = 0;
+		status = 0;
+		inverse = 0;
+		dump = 0;
+		user_print = 0;
+		headings = 0;
+		user_graph = 0;
+		echo_input = 0;
+		warnings = 0;
+		initial_isotopes = 0;
+		isotope_ratios = 0;
+		isotope_alphas = 0;
+		hdf = 0;
+		alkalinity = 0;
+	}
 	int all;
 	int initial_solutions;
 	int initial_exchangers;
@@ -912,150 +1224,344 @@ struct prints
 /* ----------------------------------------------------------------------
  *   RATES
  * ---------------------------------------------------------------------- */
-struct rate
+class rate
 {
-	const char *name;
-	char *commands;
+public:
+	~rate() {};
+	rate()
+	{
+		name = NULL;
+		//std::string commands;
+		new_def = 0;
+		linebase = NULL;
+		varbase = NULL;
+		loopbase = NULL;
+	}
+	const char* name;
+	std::string commands;
 	int new_def;
-	void *linebase;
-	void *varbase;
-	void *loopbase;
+	void* linebase;
+	void* varbase;
+	void* loopbase;
 };
 /* ----------------------------------------------------------------------
  *   GLOBAL DECLARATIONS
  * ---------------------------------------------------------------------- */
-struct spread_row
+class spread_row
 {
-	int count;
-	int empty, string, number;
-	char **char_vector;
-	LDBLE *d_vector;
-	int *type_vector;
+public:
+	~spread_row() {};
+	spread_row()
+	{
+		count = 0;
+		empty = 0, string = 0, number = 0;
+		//char_vector.clear();
+		//d_vector.clear();
+		//type_vector.clear();
+	}
+	size_t count;
+	size_t empty, string, number;
+	std::vector<std::string> str_vector;
+	std::vector<int> type_vector;
 };
-struct defaults
+class defaults
 {
+public:
+	~defaults() {};
+	defaults()
+	{
+		temp = 25;
+		density = 1;
+		calc_density = false;
+		units = NULL;
+		redox = NULL;
+		ph = 7;
+		pe = 4;
+		water = 1;
+		//iso.clear();
+		pressure = 1;	/* pressure in atm */
+	}
 	LDBLE temp;
 	LDBLE density;
 	bool calc_density;
-	const char *units;
-	const char *redox;
+	const char* units;
+	const char* redox;
 	LDBLE ph;
 	LDBLE pe;
 	LDBLE water;
-	int count_iso;
-	struct iso *iso;
-	LDBLE pressure;	/* pressure in atm */
+	std::vector<class iso> iso;
+	LDBLE pressure;
 };
-struct spread_sheet
+class spread_sheet
 {
-	struct spread_row *heading;
-	struct spread_row *units;
-	int count_rows;
-	struct spread_row **rows;
-	struct defaults defaults;
+public:
+	~spread_sheet() {};
+	spread_sheet()
+	{
+		heading = NULL;
+		units = NULL;
+		//class defaults defaults;
+	}
+	class spread_row* heading;
+	class spread_row* units;
+	std::vector<class spread_row*> rows;
+	class defaults defaults;
 };
 /* ----------------------------------------------------------------------
  *   ISOTOPES
  * ---------------------------------------------------------------------- */
-struct master_isotope
+class master_isotope
 {
-	const char *name;
-	struct master *master;
-	struct element *elt;
-	const char *units;
+public:
+	~master_isotope() {};
+	master_isotope()
+	{
+		name = NULL;
+		master = NULL;
+		elt = NULL;
+		units = NULL;
+		standard = 0;
+		ratio = 0;
+		moles = 0;
+		total_is_major = 0;
+		minor_isotope = 0;
+	}
+	const char* name;
+	class master* master;
+	class element* elt;
+	const char* units;
 	LDBLE standard;
 	LDBLE ratio;
 	LDBLE moles;
 	int total_is_major;
 	int minor_isotope;
 };
-struct calculate_value
+class calculate_value
 {
-	const char *name;
+public:
+	~calculate_value() {};
+	calculate_value()
+	{
+		name = NULL;
+		value = 0;
+		//commands.clear();
+		new_def = 0;
+		calculated = 0;
+		linebase = NULL;
+		varbase = NULL;
+		loopbase = NULL;
+	}
+	const char* name;
 	LDBLE value;
-	char *commands;
+	std::string commands;
 	int new_def;
 	int calculated;
-	void *linebase;
-	void *varbase;
-	void *loopbase;
+	void* linebase;
+	void* varbase;
+	void* loopbase;
 };
-struct isotope_ratio
+class isotope_ratio
 {
-	const char *name;
-	const char *isotope_name;
+public:
+	isotope_ratio()
+	{
+		name = NULL;
+		isotope_name = NULL;
+		ratio = 0;
+		converted_ratio = 0;
+	}
+	~isotope_ratio() {};
+
+	const char* name;
+	const char* isotope_name;
 	LDBLE ratio;
 	LDBLE converted_ratio;
 };
-struct isotope_alpha
+class isotope_alpha
 {
-	const char *name;
-	const char *named_logk;
+public:
+	isotope_alpha()
+	{
+		name = NULL;
+		named_logk = NULL;
+		value = 0;
+	}
+	~isotope_alpha() {};
+	const char* name;
+	const char* named_logk;
 	LDBLE value;
 };
-struct system_species
+class system_species
 {
-	char *name;
-	char *type;
+public:
+	~system_species() {};
+	system_species()
+	{
+		name = NULL;
+		type = NULL;
+		moles = 0;
+	}
+	char* name;
+	char* type;
 	LDBLE moles;
 };
-
 /* tally.c ------------------------------- */
-struct tally_buffer
+class tally_buffer
 {
-	const char *name;
-	struct master *master;
+public:
+	~tally_buffer() {};
+	tally_buffer()
+	{
+		name = NULL;
+		master = NULL;
+		moles = 0;
+		gfw = 0;
+	}
+	const char* name;
+	class master* master;
 	LDBLE moles;
 	LDBLE gfw;
 };
-struct tally
+class tally
 {
-	const char *name;
+public:
+	~tally() {};
+	tally()
+	{
+		name = NULL;
+		type = UnKnown;
+		add_formula = NULL;
+		moles = 0;
+		//formula.clear();
+		/*
+		 * first total is initial
+		 * second total is final
+		 * third total is difference (final - initial)
+		 */
+		for(size_t i = 0; i < 3; i++) total[i]= NULL;
+	}
+	const char* name;
 	enum entity_type type;
-	const char *add_formula;
+	const char* add_formula;
 	LDBLE moles;
-	struct elt_list *formula;
+	std::vector<class elt_list> formula;
 	/*
 	 * first total is initial
 	 * second total is final
 	 * third total is difference (final - initial)
 	 */
-	struct tally_buffer *total[3];
+	class tally_buffer* total[3];
+};
+/* transport.c ------------------------------- */
+class spec
+{
+public:
+	~spec() {};
+	spec()
+	{
+		// name of species
+		name = NULL;
+		// name of aqueous species in EX species
+		aq_name = NULL;
+		// type: AQ or EX
+		type = 0;
+		// activity
+		a = 0;
+		// log(concentration)
+		lm = 0;
+		// log(gamma)
+		lg = 0;
+		// concentration for AQ, equivalent fraction for EX
+		c = 0;
+		// charge number
+		z = 0;
+		// temperature corrected free water diffusion coefficient, m2/s
+		Dwt = 0;
+		// temperature factor for Dw
+		dw_t = 0;
+		// enrichment factor in ddl
+		erm_ddl = 0;
+	}
+	const char* name;
+	const char* aq_name;
+	int type;
+	LDBLE a;
+	LDBLE lm;
+	LDBLE lg;
+	LDBLE c;
+	LDBLE z;
+	LDBLE Dwt;
+	LDBLE dw_t;
+	LDBLE erm_ddl;
 };
 
-/* transport.c ------------------------------- */
-struct spec
+class sol_D
 {
-	const char *name;					/* name of species */
-	const char *aq_name;				/* name of aqueous species in EX species */
-	int type;					/* type: AQ or EX */
-	LDBLE a;					/* activity */
-	LDBLE lm;					/* log(concentration) */
-	LDBLE lg;					/* log(gamma) */
-	LDBLE c;					/* concentration for AQ, equivalent fraction for EX */
-	LDBLE z;					/* charge number */
-	LDBLE Dwt;					/* temperature corrected free water diffusion coefficient, m2/s */
-	LDBLE dw_t;					/* temperature factor for Dw */
-	LDBLE erm_ddl;				/* enrichment factor in ddl */
-};
-struct sol_D
-{
-	int count_spec;				/* number of aqueous + exchange species */
-	int count_exch_spec;		/* number of exchange species */
-	LDBLE exch_total, x_max, tk_x;	/* total moles of X-, max X- in transport step in sol_D[1], tk */
-	LDBLE viscos_f;	            /* (tk_x * viscos_0_25) / (298 * viscos) */
-	struct spec *spec;
+public:
+	~sol_D() {};
+	sol_D()
+	{
+		// number of aqueous + exchange species
+		count_spec = 0;
+		// number of exchange species
+		count_exch_spec = 0;
+		// total moles of X-, max X- in transport step in sol_D[1], tk
+		exch_total = 0, x_max = 0, tk_x = 0;
+		// (tk_x * viscos_0_25) / (298 * viscos) 
+		viscos_f = 0;
+		spec = NULL;
+		spec_size = 0;
+	}
+	int count_spec;
+	int count_exch_spec;
+	LDBLE exch_total, x_max, tk_x;
+	LDBLE viscos_f;
+	class spec* spec;
 	int spec_size;
 };
-struct J_ij
+class J_ij
 {
-	const char *name;
-	LDBLE tot1, tot2;        /* species change in cells i and j */
+public:
+	~J_ij() {};
+	J_ij()
+	{
+		name = NULL;
+		// species change in cells i and j
+		tot1 = 0;
+		tot2 = 0;
+		tot_stag = 0;
+		charge = 0;
+	}
+	const char* name;
+	LDBLE tot1, tot2, tot_stag, charge;
 };
-struct M_S
+class J_ij_save
 {
-	const char *name;
-	LDBLE tot1, tot2;
+public:
+	~J_ij_save() {};
+	J_ij_save()
+	{
+		// species change in cells i and j
+		flux_t = 0;
+		flux_c = 0;
+	}
+	double flux_t, flux_c;
+};
+class M_S
+{
+public:
+	~M_S() {};
+	M_S()
+	{
+		name = NULL;
+		// master species transport in cells i and j 
+		tot1 = 0;
+		tot2 = 0;
+		tot_stag = 0;
+		charge = 0;
+	}
+	const char* name;
+	LDBLE tot1, tot2, tot_stag, charge;
 };
 // Pitzer definitions
 typedef enum
@@ -1063,10 +1569,24 @@ typedef enum
   TYPE_PSI, TYPE_ETHETA, TYPE_ALPHAS, TYPE_MU, TYPE_ETA, TYPE_Other,
   TYPE_SIT_EPSILON, TYPE_SIT_EPSILON_MU, TYPE_APHI
 } pitz_param_type;
-
-struct pitz_param
+class pitz_param
 {
-	const char *species[3];
+public:
+	~pitz_param() {};
+	pitz_param()
+	{
+		for(size_t i = 0; i < 3; i++) species[i] = NULL;
+		for (size_t i = 0; i < 3; i++) ispec[i] = -1;
+		type = TYPE_Other;
+		p = 0;
+		U.b0 = 0;
+		for (size_t i = 0; i < 6; i++) a[i] = 0;
+		alpha = 0;
+		os_coef = 0;
+		for (size_t i = 0; i < 3; i++) ln_coef[i] = 0;
+		thetas = NULL;
+	}
+	const char* species[3];
 	int ispec[3];
 	pitz_param_type type;
 	LDBLE p;
@@ -1091,23 +1611,43 @@ struct pitz_param
 	LDBLE alpha;
 	LDBLE os_coef;
 	LDBLE ln_coef[3];
-	struct theta_param *thetas;
+	class theta_param* thetas;
 };
-
-struct theta_param
+class theta_param
 {
+public:
+	~theta_param() {};
+	theta_param()
+	{
+		zj = 0;
+		zk = 0;
+		etheta = 0;
+		ethetap = 0;
+	}
 	LDBLE zj;
 	LDBLE zk;
 	LDBLE etheta;
 	LDBLE ethetap;
 };
-
-struct const_iso
+class const_iso
 {
-	const char *name;
+public:
+	~const_iso() {};
+	const_iso()
+	{
+		name = NULL;
+		value = 0;
+		uncertainty = 0;
+	}
+	const_iso(const char *n, LDBLE v, LDBLE u)
+	{
+		name = n;
+		value = v;
+		uncertainty = u;
+	}
+	const char* name;
 	LDBLE value;
 	LDBLE uncertainty;
 };
 
 #endif /* _INC_GLOBAL_STRUCTURES_H  */
-
diff --git a/input.cpp b/input.cpp
index 10d120c8..18339645 100644
--- a/input.cpp
+++ b/input.cpp
@@ -5,6 +5,14 @@
 #include <fstream>
 #include "phqalloc.h"
 
+#if defined(PHREEQCI_GUI)
+#ifdef _DEBUG
+#define new DEBUG_NEW
+#undef THIS_FILE
+static char THIS_FILE[] = __FILE__;
+#endif
+#endif
+
 /* ---------------------------------------------------------------------- */
 void Phreeqc::
 set_reading_database(int reading_database)
diff --git a/integrate.cpp b/integrate.cpp
index fa3fb255..1cfab335 100644
--- a/integrate.cpp
+++ b/integrate.cpp
@@ -6,6 +6,14 @@
 #define MAX_QUAD 20
 #define K_POLY 5
 
+#if defined(PHREEQCI_GUI)
+#ifdef _DEBUG
+#define new DEBUG_NEW
+#undef THIS_FILE
+static char THIS_FILE[] = __FILE__;
+#endif
+#endif
+
 /* ---------------------------------------------------------------------- */
 int Phreeqc::
 calc_all_g(void)
@@ -53,7 +61,7 @@ calc_all_g(void)
 /*
  *   calculate g for given surface for each species
  */
-		for (int i = 0; i < count_s_x; i++)
+		for (int i = 0; i < (int)this->s_x.size(); i++)
 		{
 			if (s_x[i]->type > HPLUS)
 				continue;
@@ -252,7 +260,7 @@ g_function(LDBLE x_value)
 	{
 		it->second.Set_psi_to_z(exp(ln_x_value * it->first) - 1.0);
 	}
-	for (i = 0; i < count_s_x; i++)
+	for (i = 0; i < (int)this->s_x.size(); i++)
 	{
 		if (s_x[i]->type < H2O && s_x[i]->z != 0.0)
 		{
@@ -265,7 +273,7 @@ g_function(LDBLE x_value)
 		sum1 = 0.0;
 		output_msg(sformatf(
 				   "Species\tmoles\tX**z-1\tsum\tsum charge\n"));
-		for (i = 0; i < count_s_x; i++)
+		for (i = 0; i < (int)this->s_x.size(); i++)
 		{
 			if (s_x[i]->type < H2O && s_x[i]->z != 0.0)
 			{
@@ -298,21 +306,15 @@ polint(LDBLE * xa, LDBLE * ya, int n, LDBLE xv, LDBLE * yv, LDBLE * dy)
 {
 	int i, m, ns;
 	LDBLE den, dif, dift, ho, hp, w;
-	LDBLE *c, *d;
 
 	ns = 1;
 	dif = fabs(xv - xa[1]);
 /*
  *   Malloc work space
  */
-	c = (LDBLE *) PHRQ_malloc((size_t) (n + 1) * sizeof(LDBLE));
-	if (c == NULL)
-		malloc_error();
-	d = (LDBLE *) PHRQ_malloc((size_t) (n + 1) * sizeof(LDBLE));
-	if (d == NULL)
-		malloc_error();
-
-
+	std::vector<double> c, d;
+	c.resize((size_t)n + 1);
+	d.resize((size_t)n + 1);
 
 	for (i = 1; i <= n; i++)
 	{
@@ -329,7 +331,7 @@ polint(LDBLE * xa, LDBLE * ya, int n, LDBLE xv, LDBLE * yv, LDBLE * dy)
 	*yv = ya[ns--];
 	for (m = 1; m < n; m++)
 	{
-		for (i = 1; i <= n - m; i++)
+		for (size_t i = 1; i <= n - m; i++)
 		{
 			ho = xa[i] - xv;
 			hp = xa[i + m] - xv;
@@ -344,7 +346,7 @@ polint(LDBLE * xa, LDBLE * ya, int n, LDBLE xv, LDBLE * yv, LDBLE * dy)
 		}
 		if (2 * ns < (n - m))
 		{
-			*dy = c[ns + 1];
+			*dy = c[(size_t)ns + 1];
 		}
 		else
 		{
@@ -354,8 +356,6 @@ polint(LDBLE * xa, LDBLE * ya, int n, LDBLE xv, LDBLE * yv, LDBLE * dy)
 
 /*		*yv += (*dy = (2 * ns < (n-m) ? c[ns+1] : d[ns--])); */
 	}
-	c = (LDBLE *) free_check_null(c);
-	d = (LDBLE *) free_check_null(d);
 	return;
 }
 
@@ -479,7 +479,7 @@ calc_init_g(void)
 /*
  *   calculate g for given surface for each species
  */
-		for (int i = 0; i < count_s_x; i++)
+		for (int i = 0; i < (int)this->s_x.size(); i++)
 		{
 			if (s_x[i]->type > HPLUS)
 				continue;
@@ -604,8 +604,7 @@ initial_surface_water(void)
 			if (rd > rd_limit)
 			{
 				mass_water_surfaces_x =
-					use.Get_solution_ptr()->Get_mass_water() * ddl_limit / (1 -
-																ddl_limit);
+					use.Get_solution_ptr()->Get_mass_water() * ddl_limit / (1 - ddl_limit);
 				r = 0.002 * (mass_water_surfaces_x +
 							 use.Get_solution_ptr()->Get_mass_water()) / sum_surfs;
 				rd_limit = (1 - sqrt(1 - ddl_limit)) * r;
@@ -614,15 +613,13 @@ initial_surface_water(void)
 			}
 			else
 				mass_water_surfaces_x =
-					(r * r / pow(r - rd, 2) -
-					 1) * use.Get_solution_ptr()->Get_mass_water();
+					(r * r / pow(r - rd, 2) - 1) * use.Get_solution_ptr()->Get_mass_water();
 			for (int i = 0; i < count_unknowns; i++)
 			{
 				if (x[i]->type != SURFACE_CB)
 					continue;
 				cxxSurfaceCharge *charge_ptr = use.Get_surface_ptr()->Find_charge(x[i]->surface_charge);
-				l_s =charge_ptr->Get_specific_area() *
-					charge_ptr->Get_grams();
+				l_s = charge_ptr->Get_specific_area() * charge_ptr->Get_grams();
 				charge_ptr->Set_mass_water(mass_water_surfaces_x * l_s / sum_surfs);
 			}
 		}
@@ -706,7 +703,7 @@ sum_diffuse_layer(cxxSurfaceCharge *charge_ptr)
 	count_elts = 0;
 	paren_count = 0;
 	mass_water_surface = charge_ptr->Get_mass_water();
-	for (int j = 0; j < count_s_x; j++)
+	for (int j = 0; j < (int)this->s_x.size(); j++)
 	{
 		if (s_x[j]->type > HPLUS)
 			continue;
@@ -726,13 +723,7 @@ sum_diffuse_layer(cxxSurfaceCharge *charge_ptr)
 		add_elt_list(s_x[j]->next_elt, moles_surface);
 	}
 	add_elt_list(s_h2o->next_elt, mass_water_surface / gfw_water);
-
-	if (count_elts > 0)
-	{
-		qsort(elt_list, (size_t) count_elts,
-			  (size_t) sizeof(struct elt_list), elt_list_compare);
-		elt_list_combine();
-	}
+	elt_list_combine();
 	return (OK);
 }
 /* ---------------------------------------------------------------------- */
@@ -754,6 +745,8 @@ calc_all_donnan(void)
 /*
  *   calculate g for each surface...
  */
+	if (!calculating_deriv || use.Get_surface_ptr()->Get_debye_lengths()) // DL_pitz
+		initial_surface_water();
 	converge = TRUE;
 	for (int j = 0; j < count_unknowns; j++)
 	{
@@ -772,7 +765,7 @@ calc_all_donnan(void)
 			it->second = 0.0;
 		}
 		charge_group_map.clear();
-		for (int i = 0; i < count_s_x; i++)
+		for (int i = 0; i < (int)this->s_x.size(); i++)
 		{
 			if (s_x[i]->type > HPLUS)
 				continue;
@@ -782,7 +775,7 @@ calc_all_donnan(void)
 		A_surf = charge_ptr->Get_specific_area() * charge_ptr->Get_grams();
 		if (use.Get_surface_ptr()->Get_type() == cxxSurface::CD_MUSIC)
 		{
-			f_psi = x[j + 2]->master[0]->s->la * LOG_10;	/* -FPsi/RT */
+			f_psi = x[(size_t)j + 2]->master[0]->s->la * LOG_10;	/* -FPsi/RT */
 			f_psi = f_psi / 2;
 			cd_m = 1;
 		} else
@@ -791,9 +784,9 @@ calc_all_donnan(void)
 			cd_m = -1;
 		}
 		surf_chrg_eq = A_surf * f_sinh * sinh(f_psi) / F_C_MOL;
-		if (surf_chrg_eq < -5e3)
+		if (fabs(surf_chrg_eq) > 5e3)
 		{
-			surf_chrg_eq = -5e3;
+			surf_chrg_eq = (surf_chrg_eq < 0 ? -5e3 : 5e3);
 			var1 = surf_chrg_eq / (A_surf * f_sinh / F_C_MOL);
 			var1 = (var1 + sqrt(var1 * var1 + 1));
 			f_psi = (var1 > 1e-8 ? log(var1) : -18.4);
@@ -834,9 +827,9 @@ calc_all_donnan(void)
 			if (new_g <= -ratio_aq)
 				new_g = -ratio_aq + G_TOL * 1e-3;
 			new_g2 = ratio_aq * (exp(cd_m * z * psi_avg2) - 1);
-			if (use.Get_surface_ptr()->Get_only_counter_ions() &&
-				((surf_chrg_eq < 0 && z < 0)
-				 || (surf_chrg_eq > 0 && z > 0)))
+			if (use.Get_surface_ptr()->Get_only_counter_ions() && surf_chrg_eq * z > 0)
+				//((surf_chrg_eq < 0 && z < 0)
+				// || (surf_chrg_eq > 0 && z > 0)))
 				new_g2 = -ratio_aq;
 			if (new_g2 <= -ratio_aq)
 				new_g2 = -ratio_aq + G_TOL * 1e-3;
@@ -926,7 +919,7 @@ calc_init_donnan(void)
 	charge_group_map.clear();
 	charge_group_map[0.0] = 0.0;
 
-	for (int i = 0; i < count_s_x; i++)
+	for (int i = 0; i < (int)this->s_x.size(); i++)
 	{
 		if (s_x[i]->type > HPLUS)
 			continue;
@@ -953,7 +946,7 @@ calc_init_donnan(void)
 		A_surf = charge_ptr->Get_specific_area() * charge_ptr->Get_grams();
 		if (use.Get_surface_ptr()->Get_type() == cxxSurface::CD_MUSIC)
 		{
-			f_psi = x[j + 2]->master[0]->s->la * LOG_10;	/* -FPsi/RT */
+			f_psi = x[(size_t)j + 2]->master[0]->s->la * LOG_10;	/* -FPsi/RT */
 			f_psi = f_psi / 2;
 		} else
 			f_psi = x[j]->master[0]->s->la * LOG_10;
@@ -990,7 +983,7 @@ calc_init_donnan(void)
 				charge_ptr->Get_g_map()[z].Set_dg(-z);
 			}
 			/* save g for species */
-			for (int i = 0; i < count_s_x; i++)
+			for (int i = 0; i < (int)this->s_x.size(); i++)
 			{
 				int is = s_x[i]->number;
 				assert (is < (int) s_diff_layer.size());
@@ -1053,15 +1046,13 @@ calc_psi_avg(cxxSurfaceCharge *charge_ptr, LDBLE surf_chrg_eq)
 		for (it = charge_group_map.begin(); it != charge_group_map.end(); it++)
 		{
 			LDBLE z = it->first;
+			if (!z || (use.Get_surface_ptr()->Get_only_counter_ions() && surf_chrg_eq * z > 0))
+				continue;
 			LDBLE eq = it->second;
 			/*  multiply with ratio_aq for multiplier options cp and cm
 				in calc_all_donnan (not used now)...  */
 			temp = exp(-z * p) * ratio_aq;
 
-			if (use.Get_surface_ptr()->Get_only_counter_ions() &&
-				((surf_chrg_eq < 0 && z < 0)
-				 || (surf_chrg_eq > 0 && z > 0)))
-				temp = 0.0;
 			fd += eq * temp;
 			fd1 -= z * eq * temp;
 		}
@@ -1072,9 +1063,17 @@ calc_psi_avg(cxxSurfaceCharge *charge_ptr, LDBLE surf_chrg_eq)
 		l_iter++;
 		if (l_iter > 50)
 		{
+			pr.all = TRUE;
+			pr.exchange = TRUE;
+			pr.headings = TRUE;
+			pr.pp_assemblage = TRUE;
+			pr.species = TRUE;
+			pr.surface = TRUE;
+			pr.totals = TRUE;
+			print_all();
 			error_string = sformatf(
-					"\nToo many iterations in subroutine calc_psi_avg; surface charge = %12.4e; surface water = %12.4e.\n",
-					(double) surf_chrg_eq, (double) charge_ptr->Get_mass_water());
+				"\nToo many iterations in subroutine calc_psi_avg; surface charge = %12.4e; surface water = %12.4e.\n",
+				(double)surf_chrg_eq, (double)charge_ptr->Get_mass_water());
 			error_msg(error_string, STOP);
 		}
 	}
diff --git a/inverse.cpp b/inverse.cpp
index f9f500e9..81a33781 100644
--- a/inverse.cpp
+++ b/inverse.cpp
@@ -12,6 +12,15 @@
 #define SCALE_EPSILON .0009765625
 #define SCALE_WATER   1.
 #define SCALE_ALL     1.
+
+#if defined(PHREEQCI_GUI)
+#ifdef _DEBUG
+#define new DEBUG_NEW
+#undef THIS_FILE
+static char THIS_FILE[] = __FILE__;
+#endif
+#endif
+
 /* ---------------------------------------------------------------------- */
 int Phreeqc::
 inverse_models(void)
@@ -26,30 +35,6 @@ inverse_models(void)
 	if (count_inverse <= 0) return OK;
 	// Revert to previous headings after inverse modeling
 	std::vector<std::string> old_headings;
-	//int i;
-
-	//for (i = 0; i < user_punch_count_headings; i++)
-	//{
-	//	old_headings.push_back(user_punch_headings[i]);
-	//}
-
-	array1 = NULL;
-	inv_zero = NULL;
-	inv_res = NULL;
-	inv_delta1 = NULL;
-	delta2 = NULL;
-	delta3 = NULL;
-	delta_save = NULL;
-	inv_cu = NULL;
-	inv_iu = NULL;
-	inv_is = NULL;
-	col_name = NULL;
-	row_name = NULL;
-	min_delta = NULL;
-	max_delta = NULL;
-	good = NULL;
-	bad = NULL;
-	minimal = NULL;
 
 	state = INVERSE;
 	dl_type_x = cxxSurface::NO_DL;
@@ -122,11 +107,9 @@ inverse_models(void)
 			setup_inverse(&(inverse[n]));
 			punch_model_heading(&inverse[n]);
 			solve_inverse(&(inverse[n]));
-			if (inverse[n].count_isotope_unknowns > 0)
+			if (inverse[n].isotope_unknowns.size() > 0)
 			{
-				inverse[n].isotope_unknowns =
-					(struct isotope *) free_check_null(inverse[n].
-													   isotope_unknowns);
+				inverse[n].isotope_unknowns.clear();
 			}
 			inverse[n].new_def = FALSE;
 			if (inverse[n].pat != NULL)
@@ -151,24 +134,24 @@ inverse_models(void)
 
 /* ---------------------------------------------------------------------- */
 int Phreeqc::
-setup_inverse(struct inverse *inv_ptr)
+setup_inverse(class inverse *inv_ptr)
 /* ---------------------------------------------------------------------- */
 {
 /*
  *   Fill in array for an inverse problem
  */
 	int i, j, k, i_alk, i_carb;
-	int max;
-	int count_rows_t;
-	int column, row;
+	size_t max;
+	size_t count_rows_t;
+	size_t column, row;
 	int temp;
 	LDBLE isotope_number;
 	LDBLE f, coef, cb, conc;
 	char token[MAX_LENGTH];
-	struct phase *phase_ptr;
+	class phase *phase_ptr;
 	cxxSolution *solution_ptr;
-	struct reaction *rxn_ptr;
-	struct master *master_ptr;
+	CReaction *rxn_ptr;
+	class master *master_ptr;
 /*
  *   Determine array sizes, row and column positions
  */
@@ -193,11 +176,9 @@ setup_inverse(struct inverse *inv_ptr)
 /* 
  *   tidy isotopes if necessary
  */
-	inv_ptr->count_isotope_unknowns = 0;
-	if (inv_ptr->count_isotopes > 0)
+	if (inv_ptr->isotopes.size() > 0)
 	{
-		inv_ptr->count_isotope_unknowns =
-			count_isotope_unknowns(inv_ptr, &inv_ptr->isotope_unknowns);
+		set_isotope_unknowns(inv_ptr);
 		if (get_input_errors() > 0)
 		{
 			error_msg("Stopping because of input errors.", STOP);
@@ -212,50 +193,50 @@ setup_inverse(struct inverse *inv_ptr)
 /*
  *    count unknowns
  */
-	max_column_count = inv_ptr->count_elts * inv_ptr->count_solns +	/* epsilons */
+	max_column_count = inv_ptr->elts.size() * inv_ptr->count_solns +	/* epsilons */
 		inv_ptr->count_solns +	/* solutions */
-		inv_ptr->count_phases +	/* phases */
+		inv_ptr->phases.size() +	/* phases */
 		inv_ptr->count_redox_rxns +	/* redox reactions */
 		carbon * inv_ptr->count_solns +	/* pH */
 		1 +						/* water */
-		inv_ptr->count_isotope_unknowns * inv_ptr->count_solns +	/* isotopes in solution */
-		inv_ptr->count_isotopes * inv_ptr->count_phases +	/* isotopes in phases */
+		inv_ptr->isotope_unknowns.size() * inv_ptr->count_solns +	/* isotopes in solution */
+		inv_ptr->isotopes.size() * inv_ptr->phases.size() +	/* isotopes in phases */
 		1 + 1;					/* rhs, ineq */
 	count_unknowns = max_column_count - 2;
 	col_phases = inv_ptr->count_solns;
-	col_redox = col_phases + inv_ptr->count_phases;
+	col_redox = col_phases + inv_ptr->phases.size();
 	col_epsilon = col_redox + inv_ptr->count_redox_rxns;
-	col_ph = col_epsilon + inv_ptr->count_elts * inv_ptr->count_solns;
+	col_ph = col_epsilon + inv_ptr->elts.size() * inv_ptr->count_solns;
 	col_water = col_ph + carbon * inv_ptr->count_solns;
 	col_isotopes = col_water + 1;
 	col_phase_isotopes =
-		col_isotopes + inv_ptr->count_isotope_unknowns * inv_ptr->count_solns;
-	max_row_count = inv_ptr->count_solns * inv_ptr->count_elts +	/* optimize */
+		col_isotopes + inv_ptr->isotope_unknowns.size() * inv_ptr->count_solns;
+	max_row_count = inv_ptr->count_solns * inv_ptr->elts.size() +	/* optimize */
 		carbon * inv_ptr->count_solns +	/* optimize ph */
 		1 +						/* optimize water */
-		inv_ptr->count_solns * inv_ptr->count_isotope_unknowns +	/* optimize isotopes */
-		inv_ptr->count_isotopes * inv_ptr->count_phases +	/* optimize phase isotopes */
-		inv_ptr->count_elts +	/* mass balances */
+		inv_ptr->count_solns * inv_ptr->isotope_unknowns.size() +	/* optimize isotopes */
+		inv_ptr->isotopes.size() * inv_ptr->phases.size() +	/* optimize phase isotopes */
+		inv_ptr->elts.size() +	/* mass balances */
 		1 + 1 +					/* fractions, init and final */
 		inv_ptr->count_solns +	/* charge balances */
 		carbon * inv_ptr->count_solns +	/* dAlk = dC + dph */
-		inv_ptr->count_isotopes +	/* isotopes */
-		2 * inv_ptr->count_solns * inv_ptr->count_elts +	/* epsilon constraints */
+		inv_ptr->isotopes.size() +	/* isotopes */
+		2 * inv_ptr->count_solns * inv_ptr->elts.size() +	/* epsilon constraints */
 		2 * carbon * inv_ptr->count_solns +	/* epsilon on ph */
 		2 +						/* epsilon for water */
-		2 * inv_ptr->count_isotope_unknowns * inv_ptr->count_solns +	/* epsilon for isotopes */
-		2 * inv_ptr->count_isotopes * inv_ptr->count_phases +	/* epsilon for isotopes in phases */
+		2 * inv_ptr->isotope_unknowns.size() * inv_ptr->count_solns +	/* epsilon for isotopes */
+		2 * inv_ptr->isotopes.size() * inv_ptr->phases.size() +	/* epsilon for isotopes in phases */
 		2;						/* work space */
 
-	row_mb = inv_ptr->count_solns * inv_ptr->count_elts +
+	row_mb = inv_ptr->count_solns * inv_ptr->elts.size() +
 		carbon * inv_ptr->count_solns + 1 +
-		inv_ptr->count_solns * inv_ptr->count_isotope_unknowns +
-		inv_ptr->count_isotopes * inv_ptr->count_phases;
-	row_fract = row_mb + inv_ptr->count_elts;
+		inv_ptr->count_solns * inv_ptr->isotope_unknowns.size() +
+		inv_ptr->isotopes.size() * inv_ptr->phases.size();
+	row_fract = row_mb + inv_ptr->elts.size();
 	row_charge = row_fract + 2;
 	row_carbon = row_charge + inv_ptr->count_solns;
 	row_isotopes = row_carbon + carbon * inv_ptr->count_solns;
-	row_epsilon = row_isotopes + inv_ptr->count_isotopes;
+	row_epsilon = row_isotopes + inv_ptr->isotopes.size();
 /*   The next three are not right, some rows of epsilon are deleted */
 /*
 	row_ph_epsilon = row_epsilon + 2 * inv_ptr->count_solns * inv_ptr->count_elts; 
@@ -266,63 +247,18 @@ setup_inverse(struct inverse *inv_ptr)
 /*
  *   Malloc space for arrays
  */
-	array = (LDBLE *) free_check_null(array);
-	array =
-		(LDBLE *) PHRQ_malloc((size_t) max_column_count * max_row_count *
-							  sizeof(LDBLE));
-	if (array == NULL)
-		malloc_error();
-
-	array1 =
-		(LDBLE *) PHRQ_malloc((size_t) max_column_count * max_row_count *
-							  sizeof(LDBLE));
-	if (array1 == NULL)
-		malloc_error();
-
-	col_name =
-		(const char **) PHRQ_malloc((size_t) max_column_count * sizeof(char *));
-	if (col_name == NULL)
-		malloc_error();
-
-	row_name = (const char **) PHRQ_malloc((size_t) max_row_count * sizeof(char *));
-	if (row_name == NULL)
-		malloc_error();
-
-	delta = (LDBLE *) free_check_null(delta);
-	delta = (LDBLE *) PHRQ_malloc((size_t) max_column_count * sizeof(LDBLE));
-	if (delta == NULL)
-		malloc_error();
-
-	inv_delta1 = (LDBLE *) PHRQ_malloc((size_t) max_column_count * sizeof(LDBLE));
-	if (inv_delta1 == NULL)
-		malloc_error();
-
-	delta2 = (LDBLE *) PHRQ_malloc((size_t) max_column_count * sizeof(LDBLE));
-	if (delta2 == NULL)
-		malloc_error();
-
-	delta3 = (LDBLE *) PHRQ_malloc((size_t) max_column_count * sizeof(LDBLE));
-	if (delta3 == NULL)
-		malloc_error();
-
-	delta_save =
-		(LDBLE *) PHRQ_malloc((size_t) max_column_count * sizeof(LDBLE));
-	if (delta_save == NULL)
-		malloc_error();
-
-	min_delta =
-		(LDBLE *) PHRQ_malloc((size_t) max_column_count * sizeof(LDBLE));
-	if (min_delta == NULL)
-		malloc_error();
-
-	max_delta =
-		(LDBLE *) PHRQ_malloc((size_t) max_column_count * sizeof(LDBLE));
-	if (max_delta == NULL)
-		malloc_error();
-
-	inv_res = (LDBLE *) PHRQ_malloc((size_t) max_row_count * sizeof(LDBLE));
-	if (inv_res == NULL)
-		malloc_error();
+	my_array.resize(max_column_count * max_row_count);
+	array1.resize(max_column_count * max_row_count);
+	col_name.resize(max_column_count);
+	row_name.resize(max_row_count);
+	delta.resize(max_column_count);
+	inv_delta1.resize(max_column_count);
+	delta2.resize(max_column_count);
+	delta3.resize(max_column_count);
+	delta_save.resize(max_column_count);
+	min_delta.resize(max_column_count);
+	max_delta.resize(max_column_count);
+	inv_res.resize(max_row_count);
 
 	if (max_column_count < max_row_count)
 	{
@@ -332,13 +268,11 @@ setup_inverse(struct inverse *inv_ptr)
 	{
 		max = max_column_count;
 	}
-	inv_zero = (LDBLE *) PHRQ_malloc((size_t) max * sizeof(LDBLE));
-	if (inv_zero == NULL)
-		malloc_error();
+	inv_zero.resize((size_t) max);
 /*
  *   Define inv_zero and inv_zero array, delta
  */
-	for (i = 0; i < max; i++)
+	for (i = 0; i < (int) max; i++)
 		inv_zero[i] = 0.0;
 
 	memcpy((void *) &(delta[0]), (void *) &(inv_zero[0]),
@@ -349,8 +283,8 @@ setup_inverse(struct inverse *inv_ptr)
 		   (size_t) max_column_count * sizeof(LDBLE));
 	for (i = 0; i < max_row_count; i++)
 	{
-		memcpy((void *) &(array[i * max_column_count]), (void *) &(inv_zero[0]),
-			   (size_t) max_column_count * sizeof(LDBLE));
+		memcpy((void *) &(my_array[(size_t)i * max_column_count]), (void *) &(inv_zero[0]),
+			   max_column_count * sizeof(LDBLE));
 	}
 /*
  *   begin filling array
@@ -359,11 +293,11 @@ setup_inverse(struct inverse *inv_ptr)
 /*
  *   optimization
  */
-	count_optimize = inv_ptr->count_solns * inv_ptr->count_elts +	/* optimize */
+	count_optimize = inv_ptr->count_solns * inv_ptr->elts.size() +	/* optimize */
 		carbon * inv_ptr->count_solns +	/* optimize ph */
 		1 +						/* optimize water */
-		inv_ptr->count_solns * inv_ptr->count_isotope_unknowns +	/* optimize isotopes */
-		inv_ptr->count_isotopes * inv_ptr->count_phases;	/* optimize phase isotopes */
+		inv_ptr->count_solns * inv_ptr->isotope_unknowns.size() +	/* optimize isotopes */
+		inv_ptr->isotopes.size() * inv_ptr->phases.size();	/* optimize phase isotopes */
 
 	for (i = 0; i < count_optimize; i++)
 	{
@@ -380,7 +314,7 @@ setup_inverse(struct inverse *inv_ptr)
  */
 
 	/* initialize master species */
-	for (i = 0; i < count_master; i++)
+	for (i = 0; i < (int)master.size(); i++)
 	{
 		master[i]->in = -1;
 		if (strstr(master[i]->elt->name, "Alk") == master[i]->elt->name)
@@ -392,14 +326,14 @@ setup_inverse(struct inverse *inv_ptr)
 	count_rows_t = count_rows;
 	i_alk = -1;
 	i_carb = -1;
-	for (i = 0; i < inv_ptr->count_elts; i++)
+	for (i = 0; i < inv_ptr->elts.size(); i++)
 	{
 		master_ptr = inv_ptr->elts[i].master;
 		if (master_ptr == master_alk)
 			i_alk = i;
 		if (strcmp(master_ptr->elt->name, "C(4)") == 0)
 			i_carb = i;
-		inv_ptr->elts[i].master->in = count_rows_t;
+		inv_ptr->elts[i].master->in = (int)count_rows_t;
 		row_name[count_rows_t] = inv_ptr->elts[i].master->elt->name;
 		count_rows_t++;
 	}
@@ -439,21 +373,21 @@ setup_inverse(struct inverse *inv_ptr)
 		column = i;
 		sprintf(token, "soln %d", i);
 		col_name[column] = string_hsave(token);
-		for (j = 0; j < count_master; j++)
+		for (j = 0; j < (int)master.size(); j++)
 		{
 			if (master[j]->in >= 0)
 			{
-				array[master[j]->in * max_column_count + i] =
+				my_array[(size_t)master[j]->in * max_column_count + (size_t)i] =
 					f * master[j]->total;
 				if (master[j]->s == s_eminus)
 				{
-					array[master[j]->in * max_column_count + i] = 0.0;
+					my_array[(size_t)master[j]->in * max_column_count + (size_t)i] = 0.0;
 				}
 			}
 		}
 		/* calculate charge balance for elements in model */
 		cb = 0;
-		for (j = 0; j < count_master; j++)
+		for (j = 0; j < (int)master.size(); j++)
 		{
 			if (master[j]->in >= 0)
 			{
@@ -474,15 +408,15 @@ setup_inverse(struct inverse *inv_ptr)
 		}
 		if (fabs(cb) < toler)
 			cb = 0.0;
-		array[(row_charge + i) * max_column_count + i] = cb;
+		my_array[((size_t)row_charge + (size_t)i) * max_column_count + (size_t)i] = cb;
 	}
 
 /*   mass_balance: phase data */
 
-	for (i = 0; i < inv_ptr->count_phases; i++)
+	for (size_t i = 0; i < inv_ptr->phases.size(); i++)
 	{
 		phase_ptr = inv_ptr->phases[i].phase;
-		rxn_ptr = phase_ptr->rxn_s;
+		rxn_ptr = &phase_ptr->rxn_s;
 		column = col_phases + i;
 		col_name[column] = phase_ptr->name;
 		for (j = 1; rxn_ptr->token[j].s != NULL; j++)
@@ -520,22 +454,22 @@ setup_inverse(struct inverse *inv_ptr)
 			coef = master_ptr->coef;
 			if (coef <= 0)
 				coef = 1.0;
-			array[row * max_column_count + column] =
+			my_array[(size_t)row * max_column_count + (size_t)column] =
 				rxn_ptr->token[j].coef * coef;
 		}
 		row = master_alk->in;	/* include alkalinity for phase */
-		array[row * max_column_count + column] = calc_alk(rxn_ptr);
+		my_array[(size_t)row * max_column_count + (size_t)column] = calc_alk(*rxn_ptr);
 	}
 
 /*   mass balance: redox reaction data */
 
 	k = 0;
-	for (i = 0; i < inv_ptr->count_elts; i++)
+	for (i = 0; i < inv_ptr->elts.size(); i++)
 	{
 		if (inv_ptr->elts[i].master->s->primary == NULL)
 		{
 			coef = inv_ptr->elts[i].master->coef;
-			rxn_ptr = inv_ptr->elts[i].master->rxn_primary;
+			rxn_ptr = &inv_ptr->elts[i].master->rxn_primary;
 			column = col_redox + k;
 			col_name[column] = inv_ptr->elts[i].master->elt->name;
 			k++;
@@ -572,44 +506,44 @@ setup_inverse(struct inverse *inv_ptr)
 				assert(row * max_column_count + column < max_column_count * max_row_count);
 				assert(row >= 0);
 				assert(column >= 0);
-				array[row * max_column_count + column] =
+				my_array[(size_t)row * max_column_count + (size_t)column] =
 					rxn_ptr->token[j].coef;
 				/* if coefficient of element is not 1.0 in master species */
 				if (j != 0)
-					array[row * max_column_count + column] /= coef;
+					my_array[(size_t)row * max_column_count + (size_t)column] /= coef;
 			}
 			row = master_alk->in;	/* include alkalinity for redox reaction */
-			array[row * max_column_count + column] =
-				(calc_alk(rxn_ptr) - inv_ptr->elts[i].master->s->alk) / coef;
+			my_array[(size_t)row * max_column_count + (size_t)column] =
+				(calc_alk(*rxn_ptr) - inv_ptr->elts[i].master->s->alk) / coef;
 		}
 	}
 
 /*   mass-balance: epsilons */
 
 	column = col_epsilon;
-	for (i = 0; i < inv_ptr->count_elts; i++)
+	for (i = 0; i < inv_ptr->elts.size(); i++)
 	{
 		row = inv_ptr->elts[i].master->in;
 		for (j = 0; j < inv_ptr->count_solns; j++)
 		{
 			if (j < (inv_ptr->count_solns - 1))
 			{
-				array[row * max_column_count + column] = 1.0;
+				my_array[(size_t)row * max_column_count + (size_t)column] = 1.0;
 			}
 			else
 			{
-				array[row * max_column_count + column] = -1.0;
+				my_array[(size_t)row * max_column_count + (size_t)column] = -1.0;
 			}
 			if (inv_ptr->elts[i].master->s == s_eminus)
 			{
-				array[row * max_column_count + column] = 0.0;
+				my_array[(size_t)row * max_column_count + (size_t)column] = 0.0;
 			}
 			sprintf(token, "%s %d", row_name[row], j);
 			col_name[column] = string_hsave(token);
 			column++;
 		}
 	}
-	count_rows += inv_ptr->count_elts;
+	count_rows += inv_ptr->elts.size();
 
 /*   put names in col_name for ph */
 
@@ -628,7 +562,7 @@ setup_inverse(struct inverse *inv_ptr)
 /*   put names of isotopes in col_name */
 	for (i = 0; i < inv_ptr->count_solns; i++)
 	{
-		for (j = 0; j < inv_ptr->count_isotope_unknowns; j++)
+		for (j = 0; j < inv_ptr->isotope_unknowns.size(); j++)
 		{
 			sprintf(token, "%d%s %d",
 					(int) inv_ptr->isotope_unknowns[j].isotope_number,
@@ -640,12 +574,12 @@ setup_inverse(struct inverse *inv_ptr)
 
 /*   put phase isotopes in col_name */
 
-	if (inv_ptr->count_isotopes > 0)
+	if (inv_ptr->isotopes.size() > 0)
 	{
 		/* isotopes of phases phases */
-		for (i = 0; i < inv_ptr->count_phases; i++)
+		for (size_t i = 0; i < inv_ptr->phases.size(); i++)
 		{
-			for (j = 0; j < inv_ptr->count_isotopes; j++)
+			for (j = 0; j < inv_ptr->isotopes.size(); j++)
 			{
 				sprintf(token, "%d%s %s",
 						(int) inv_ptr->isotopes[j].isotope_number,
@@ -664,19 +598,19 @@ setup_inverse(struct inverse *inv_ptr)
 		solution_ptr = Utilities::Rxn_find(Rxn_solution_map, inv_ptr->solns[i]);
 		if (i < inv_ptr->count_solns - 1)
 		{
-			array[count_rows * max_column_count + i] =
+			my_array[count_rows * max_column_count + (size_t)i] =
 				1.0 / gfw_water * solution_ptr->Get_mass_water();
 		}
 		else
 		{
-			array[count_rows * max_column_count + inv_ptr->count_solns - 1] =
+			my_array[count_rows * max_column_count + (size_t)inv_ptr->count_solns - 1] =
 				-1.0 / gfw_water * solution_ptr->Get_mass_water();
 		}
 	}
 	/* coefficient for water uncertainty */
 	if (inv_ptr->water_uncertainty > 0)
 	{
-		array[count_rows * max_column_count + col_water] = 1.0;
+		my_array[count_rows * max_column_count + (size_t)col_water] = 1.0;
 	}
 	row_name[count_rows] = string_hsave("H2O");
 	row_water = count_rows;
@@ -686,8 +620,8 @@ setup_inverse(struct inverse *inv_ptr)
  *   Final solution fraction equals 1.0
  */
 
-	array[count_rows * max_column_count + inv_ptr->count_solns - 1] = 1.0;
-	array[count_rows * max_column_count + count_unknowns] = 1.0;
+	my_array[count_rows * max_column_count + (size_t)inv_ptr->count_solns - 1] = 1.0;
+	my_array[count_rows * max_column_count + count_unknowns] = 1.0;
 	row_name[count_rows] = string_hsave("fract, final");
 	count_rows++;
 
@@ -698,8 +632,8 @@ setup_inverse(struct inverse *inv_ptr)
 	for (i = 0; i < inv_ptr->count_solns; i++)
 	{
 /*		solution_ptr = solution_bsearch(inv_ptr->solns[i], &j, TRUE); */
-/*		array[count_rows * max_column_count + i] = solution_ptr->cb; */
-		for (j = 0; j < inv_ptr->count_elts; j++)
+/*		array[count_rows * max_column_count + (size_t)i] = solution_ptr->cb; */
+		for (j = 0; j < inv_ptr->elts.size(); j++)
 		{
 			column = col_epsilon + j * inv_ptr->count_solns + i;
 			coef =
@@ -709,10 +643,10 @@ setup_inverse(struct inverse *inv_ptr)
 			{
 				coef = -1.0;
 			}
-			array[count_rows * max_column_count + column] = coef;
+			my_array[count_rows * max_column_count + (size_t)column] = coef;
 			if (inv_ptr->elts[j].master->s == s_eminus)
 			{
-				array[count_rows * max_column_count + column] = 0.0;
+				my_array[count_rows * max_column_count + (size_t)column] = 0.0;
 			}
 		}
 		sprintf(token, "%s %d", "charge", i);
@@ -730,12 +664,12 @@ setup_inverse(struct inverse *inv_ptr)
 		if (inv_ptr->dalk_dph[i] != 0 || inv_ptr->dalk_dc[i] != 0)
 		{
 			column = col_ph + i;
-			array[count_rows * max_column_count + column] =
+			my_array[count_rows * max_column_count + (size_t)column] =
 				inv_ptr->dalk_dph[i];
 			column = col_epsilon + i_alk * inv_ptr->count_solns + i;
-			array[count_rows * max_column_count + column] = -1.0;
+			my_array[count_rows * max_column_count + (size_t)column] = -1.0;
 			column = col_epsilon + i_carb * inv_ptr->count_solns + i;
-			array[count_rows * max_column_count + column] =
+			my_array[count_rows * max_column_count + (size_t)column] =
 				inv_ptr->dalk_dc[i];
 		}
 		sprintf(token, "%s %d", "dAlk", i);
@@ -749,11 +683,11 @@ setup_inverse(struct inverse *inv_ptr)
 	{
 		error_msg("Stopping because of input errors.", STOP);
 	}
-	if (inv_ptr->count_isotopes != 0)
+	if (inv_ptr->isotopes.size() != 0)
 	{
-		for (j = 0; j < inv_ptr->count_isotopes; j++)
+		for (size_t j = 0; j < inv_ptr->isotopes.size(); j++)
 		{
-			isotope_balance_equation(inv_ptr, count_rows, j);
+			isotope_balance_equation(inv_ptr, (int)count_rows, (int)j);
 			sprintf(token, "%d%s", (int) inv_ptr->isotopes[j].isotope_number,
 					inv_ptr->isotopes[j].elt_name);
 			row_name[count_rows] = string_hsave(token);
@@ -766,7 +700,7 @@ setup_inverse(struct inverse *inv_ptr)
 	row_epsilon = count_rows;
 	for (i = 0; i < inv_ptr->count_solns; i++)
 	{
-		for (j = 0; j < inv_ptr->count_elts; j++)
+		for (j = 0; j < inv_ptr->elts.size(); j++)
 		{
 			if (inv_ptr->elts[j].master->s == s_eminus)
 				continue;
@@ -781,9 +715,8 @@ setup_inverse(struct inverse *inv_ptr)
 			}
 			else
 			{
-				coef =
-					array[inv_ptr->elts[j].master->in * max_column_count +
-						  i] * coef;
+				coef = my_array[(size_t)inv_ptr->elts[j].master->in * 
+					max_column_count + (size_t)i] * coef;
 				coef = fabs(coef);
 			}
 
@@ -795,7 +728,7 @@ setup_inverse(struct inverse *inv_ptr)
 			{
 				for (k = 0; k < count_rows; k++)
 				{
-					array[k * max_column_count + column] = 0.0;
+					my_array[(size_t)k * max_column_count + (size_t)column] = 0.0;
 				}
 				continue;
 			}
@@ -807,12 +740,12 @@ setup_inverse(struct inverse *inv_ptr)
 
 			if (coef < toler)
 			{
-				array[(column - col_epsilon) * max_column_count + column] =
+				my_array[((size_t)column - (size_t)col_epsilon) * max_column_count + (size_t)column] =
 					SCALE_EPSILON / toler;
 			}
 			else
 			{
-				array[(column - col_epsilon) * max_column_count + column] =
+				my_array[((size_t)column - (size_t)col_epsilon) * max_column_count + (size_t)column] =
 					SCALE_EPSILON / coef;
 			}
 
@@ -826,15 +759,14 @@ setup_inverse(struct inverse *inv_ptr)
 			{
 				f = 1.0;
 			}
-			array[count_rows * max_column_count + column] = 1.0 * f;
-			array[count_rows * max_column_count + i] = -coef * f;
-			sprintf(token, "%s %s", inv_ptr->elts[j].master->elt->name,
-					"eps+");
+			my_array[count_rows * max_column_count + (size_t)column] = 1.0 * f;
+			my_array[count_rows * max_column_count + (size_t)i] = -coef * f;
+			sprintf(token, "%s %s", inv_ptr->elts[j].master->elt->name, "eps+");
 			row_name[count_rows] = string_hsave(token);
 			count_rows++;
 
 /* set lower limit of change in negative direction */
-			conc = array[inv_ptr->elts[j].master->in * max_column_count + i];
+			conc = my_array[(size_t)inv_ptr->elts[j].master->in * max_column_count + (size_t)i];
 
 			/* if concentration is zero, only positive direction allowed */
 			if (conc == 0.0)
@@ -861,8 +793,8 @@ setup_inverse(struct inverse *inv_ptr)
 				 inv_ptr->elts[j].master->elt->name))
 				coef = fabs(conc) + toler;
 
-			array[count_rows * max_column_count + i] = -coef * f;
-			array[count_rows * max_column_count + column] = -1.0 * f;
+			my_array[count_rows * max_column_count + (size_t)i] = -coef * f;
+			my_array[count_rows * max_column_count + (size_t)column] = -1.0 * f;
 			sprintf(token, "%s %s", inv_ptr->elts[j].master->elt->name,
 					"eps-");
 			row_name[count_rows] = string_hsave(token);
@@ -882,21 +814,21 @@ setup_inverse(struct inverse *inv_ptr)
 
 /* scale epsilon in optimization equation */
 
-			array[(column - col_epsilon) * max_column_count + column] =
+			my_array[((size_t)column - (size_t)col_epsilon) * max_column_count + (size_t)column] =
 				SCALE_EPSILON / coef;
 
 /* set upper limit of change in positive direction */
 
-			array[count_rows * max_column_count + column] = 1.0;
-			array[count_rows * max_column_count + i] = -coef;
+			my_array[count_rows * max_column_count + (size_t)column] = 1.0;
+			my_array[count_rows * max_column_count + (size_t)i] = -coef;
 			sprintf(token, "%s %s", "pH", "eps+");
 			row_name[count_rows] = string_hsave(token);
 			count_rows++;
 
 /* set lower limit of change in negative direction */
 
-			array[count_rows * max_column_count + column] = -1.0;
-			array[count_rows * max_column_count + i] = -coef;
+			my_array[count_rows * max_column_count + (size_t)column] = -1.0;
+			my_array[count_rows * max_column_count + (size_t)i] = -coef;
 			sprintf(token, "%s %s", "pH", "eps-");
 			row_name[count_rows] = string_hsave(token);
 			count_rows++;
@@ -911,16 +843,16 @@ setup_inverse(struct inverse *inv_ptr)
 	if (coef > 0.0)
 	{
 /* set upper limit of change in positive direction */
-		array[count_rows * max_column_count + column] = 1.0;
-		array[count_rows * max_column_count + count_unknowns] = coef;
+		my_array[count_rows * max_column_count + (size_t)column] = 1.0;
+		my_array[count_rows * max_column_count + count_unknowns] = coef;
 		sprintf(token, "%s %s", "water", "eps+");
 		row_name[count_rows] = string_hsave(token);
 		count_rows++;
 
 /* set lower limit of change in negative direction */
 
-		array[count_rows * max_column_count + column] = -1.0;
-		array[count_rows * max_column_count + count_unknowns] = coef;
+		my_array[count_rows * max_column_count + (size_t)column] = -1.0;
+		my_array[count_rows * max_column_count + count_unknowns] = coef;
 		sprintf(token, "%s %s", "water", "eps-");
 		row_name[count_rows] = string_hsave(token);
 		count_rows++;
@@ -929,21 +861,21 @@ setup_inverse(struct inverse *inv_ptr)
  *   inequalities for isotopes
  */
 	row_isotope_epsilon = count_rows;
-	if (inv_ptr->count_isotopes > 0)
+	if (inv_ptr->isotopes.size() > 0)
 	{
 		for (i = 0; i < inv_ptr->count_solns; i++)
 		{
 			solution_ptr = Utilities::Rxn_find(Rxn_solution_map, inv_ptr->solns[i]);
-			for (j = 0; j < inv_ptr->count_isotope_unknowns; j++)
+			for (j = 0; j < inv_ptr->isotope_unknowns.size(); j++)
 			{
 				column =
-					col_isotopes + (i * inv_ptr->count_isotope_unknowns) + j;
+					col_isotopes + (i * inv_ptr->isotope_unknowns.size()) + j;
 				master_ptr = inv_ptr->isotope_unknowns[j].master;
 				isotope_number = inv_ptr->isotope_unknowns[j].isotope_number;
 				std::map < std::string, cxxSolutionIsotope >::iterator kit = solution_ptr->Get_isotopes().begin();
 				for ( ; kit != solution_ptr->Get_isotopes().end(); kit++)
 				{
-					struct master *master_kit = master_bsearch(kit->second.Get_elt_name().c_str());
+					class master *master_kit = master_bsearch(kit->second.Get_elt_name().c_str());
 					if (master_kit == master_ptr &&
 						kit->second.Get_isotope_number() ==
 						isotope_number)
@@ -952,12 +884,12 @@ setup_inverse(struct inverse *inv_ptr)
 
 /* scale epsilon in optimization equation */
 
-						array[(column - col_epsilon) * max_column_count +
-							  column] = SCALE_EPSILON / coef;
+						my_array[((size_t)column - (size_t)col_epsilon) * max_column_count +
+							(size_t)column] = SCALE_EPSILON / coef;
 
 /* set upper limit of change in positive direction */
-						array[count_rows * max_column_count + column] = 1.0;
-						array[count_rows * max_column_count + i] = -coef;
+						my_array[count_rows * max_column_count + (size_t)column] = 1.0;
+						my_array[count_rows * max_column_count + (size_t)i] = -coef;
 						sprintf(token, "%d%s %s",
 								(int) kit->second.Get_isotope_number(),
 								kit->second.Get_elt_name().c_str(), "eps+");
@@ -966,8 +898,8 @@ setup_inverse(struct inverse *inv_ptr)
 
 /* set lower limit of change in negative direction */
 
-						array[count_rows * max_column_count + column] = -1.0;
-						array[count_rows * max_column_count + i] = -coef;
+						my_array[count_rows * max_column_count + (size_t)column] = -1.0;
+						my_array[count_rows * max_column_count + (size_t)i] = -coef;
 						sprintf(token, "%d%s %s",
 								(int) kit->second.Get_isotope_number(),
 								kit->second.Get_elt_name().c_str(), "eps-");
@@ -992,15 +924,15 @@ setup_inverse(struct inverse *inv_ptr)
  *   Set non-negativity constraints
  */
 
-	for (i = 0; i < inv_ptr->count_phases; i++)
+	for (size_t i = 0; i < inv_ptr->phases.size(); i++)
 	{
 		if (inv_ptr->phases[i].constraint == PRECIPITATE)
 		{
-			delta[col_phases + i] = -1.0;
+			delta[(size_t)col_phases + (size_t)i] = -1.0;
 		}
 		else if (inv_ptr->phases[i].constraint == DISSOLVE)
 		{
-			delta[col_phases + i] = 1.0;
+			delta[(size_t)col_phases + (size_t)i] = 1.0;
 		}
 	}
 	for (i = 0; i < (inv_ptr->count_solns - 1); i++)
@@ -1012,7 +944,7 @@ setup_inverse(struct inverse *inv_ptr)
  */
 	for (i = 0; i < max_column_count; i++)
 	{
-		array[row_water * max_column_count + i] *= SCALE_WATER;
+		my_array[(size_t)row_water * max_column_count + (size_t)i] *= SCALE_WATER;
 	}
 /*
  *   Arrays are complete
@@ -1034,8 +966,8 @@ setup_inverse(struct inverse *inv_ptr)
 					output_msg(sformatf( "\n"));
 					k = 0;
 				}
-				output_msg(sformatf( "%11.2e",
-						   (double) array[i * max_column_count + j]));
+				output_msg(sformatf("%11.2e",
+					(double)my_array[(size_t)i * max_column_count + (size_t)j]));
 				k++;
 			}
 			if (k != 0)
@@ -1065,7 +997,7 @@ setup_inverse(struct inverse *inv_ptr)
 }
 /* ---------------------------------------------------------------------- */
 int Phreeqc::
-solve_inverse(struct inverse *inv_ptr)
+solve_inverse(class inverse *inv_ptr)
 /* ---------------------------------------------------------------------- */
 {
 /*
@@ -1080,57 +1012,34 @@ solve_inverse(struct inverse *inv_ptr)
 	unsigned long minimal_bits, good_bits;
 	char token[MAX_LENGTH];
 
-	n = count_unknowns;			/* columns in A, C, E */
-	klmd = max_row_count - 2;
-	nklmd = n + klmd;
-	n2d = n + 2;
+	n = (int)count_unknowns;			/* columns in A, C, E */
+	klmd = (max_row_count - 2);
+	nklmd = (n + klmd);
+	n2d = (size_t)n + 2;
 
 	max_good = MAX_MODELS;
 	max_bad = MAX_MODELS;
 	max_minimal = MAX_MODELS;
 
-	good =
-		(unsigned long *) PHRQ_malloc((size_t) max_good *
-									  sizeof(unsigned long));
-	if (good == NULL)
-		malloc_error();
+	good.resize(max_good);
 	count_good = 0;
 
-	bad =
-		(unsigned long *) PHRQ_malloc((size_t) max_bad *
-									  sizeof(unsigned long));
-	if (bad == NULL)
-		malloc_error();
+	bad.resize(max_bad);
 	count_bad = 0;
 
-	minimal =
-		(unsigned long *) PHRQ_malloc((size_t) max_minimal *
-									  sizeof(unsigned long));
-	if (minimal == NULL)
-		malloc_error();
+	minimal.resize(max_minimal);
 	count_minimal = 0;
 
-	col_back = (int *) PHRQ_malloc((size_t) max_column_count * sizeof(int));
-	if (col_back == NULL)
-		malloc_error();
-
-	row_back = (int *) PHRQ_malloc((size_t) max_row_count * sizeof(int));
-	if (row_back == NULL)
-		malloc_error();
+	col_back.resize(max_column_count);
+	row_back.resize(max_row_count);
 
 /*
  *   Allocate space for arrays
  */
-	inv_cu = (LDBLE *) PHRQ_malloc((size_t) 2 * nklmd * sizeof(LDBLE));
-	if (inv_cu == NULL)
-		malloc_error();
-	memset(inv_cu, 0, ((size_t) (2 * nklmd * sizeof(LDBLE))));
-	inv_iu = (int *) PHRQ_malloc((size_t) 2 * nklmd * sizeof(int));
-	if (inv_iu == NULL)
-		malloc_error();
-	inv_is = (int *) PHRQ_malloc((size_t) klmd * sizeof(int));
-	if (inv_is == NULL)
-		malloc_error();
+	inv_cu.resize( 2 * (size_t)nklmd);
+	memset(&inv_cu[0], 0, ((2 * nklmd * sizeof(LDBLE))));
+	inv_iu.resize(2 * nklmd);
+	inv_is.resize(klmd);
 
 	for (i = 0; i < 79; i++)
 		token[i] = '=';
@@ -1141,13 +1050,13 @@ solve_inverse(struct inverse *inv_ptr)
  *   Set current bits to complete list.
  */
 	soln_bits = 0;
-	if (inv_ptr->count_solns + inv_ptr->count_phases > 32)
+	if (inv_ptr->count_solns + inv_ptr->phases.size() > 32)
 	{
 		error_msg
 			("For inverse modeling, sum of initial solutions and phases must be <= 32.\n\tFor all reasonable calculations, the sum should be much less than 32.",
 			 STOP);
 	}
-	for (i = inv_ptr->count_solns; i > 0; i--)
+	for (size_t i = inv_ptr->count_solns; i > 0; i--)
 	{
 		temp_bits = 1 << (i - 1);
 		soln_bits += temp_bits;
@@ -1163,24 +1072,20 @@ solve_inverse(struct inverse *inv_ptr)
  *   All combinations of solutions 
  */
 	first = TRUE;
-	for (;
-		 get_bits(soln_bits, inv_ptr->count_solns - 2,
-				  inv_ptr->count_solns - 1) > 0; soln_bits--)
+	for (; get_bits(soln_bits, (int)(inv_ptr->count_solns - 2),
+		 (int)(inv_ptr->count_solns - 1)) > 0; soln_bits--)
 	{
 /*
  *   Loop through all models of of descending size
  */
-		for (model_size = inv_ptr->count_phases; model_size >= 0;
-			 model_size--)
+		for (model_size = (int)inv_ptr->phases.size(); model_size >= 0; model_size--)
 		{
 			first_of_model_size = TRUE;
 			quit = TRUE;
-			while (next_set_phases(inv_ptr, first_of_model_size, model_size)
-				   == TRUE)
+			while (next_set_phases(inv_ptr, first_of_model_size, model_size) == TRUE)
 			{
 				first_of_model_size = FALSE;
-				current_bits =
-					(soln_bits << inv_ptr->count_phases) + phase_bits;
+				current_bits = (soln_bits << inv_ptr->phases.size()) + phase_bits;
 
 				if (subset_bad(current_bits) == TRUE
 					|| subset_minimal(current_bits) == TRUE)
@@ -1214,20 +1119,18 @@ solve_inverse(struct inverse *inv_ptr)
  *   Model has been found, set bits 
  */
 				good_bits = current_bits;
-				for (i = 0; i < inv_ptr->count_phases; i++)
+				for (size_t i = 0; i < inv_ptr->phases.size(); i++)
 				{
-					if (equal(inv_delta1[i + inv_ptr->count_solns], 0.0, TOL) ==
-						TRUE)
+					if (equal(inv_delta1[i + inv_ptr->count_solns], 0.0, TOL) == TRUE)
 					{
-						good_bits = set_bit(good_bits, i, 0);
+						good_bits = set_bit(good_bits, (int)i, 0);
 					}
 				}
-				for (i = 0; i < inv_ptr->count_solns; i++)
+				for (size_t i = 0; i < inv_ptr->count_solns; i++)
 				{
 					if (equal(inv_delta1[i], 0.0, TOL) == TRUE)
 					{
-						good_bits =
-							set_bit(good_bits, i + inv_ptr->count_phases, 0);
+						good_bits = set_bit(good_bits, (int)(i + inv_ptr->phases.size()), 0);
 					}
 				}
 /*
@@ -1332,59 +1235,57 @@ solve_inverse(struct inverse *inv_ptr)
 		output_msg(sformatf( "\tNumber of calls to cl1: %d\n",
 				   count_calls));
 	}
-	array = (LDBLE *) free_check_null(array);
-	delta = (LDBLE *) free_check_null(delta);
-	array1 = (LDBLE *) free_check_null(array1);
-	inv_zero = (LDBLE *) free_check_null(inv_zero);
-	inv_res = (LDBLE *) free_check_null(inv_res);
-	inv_delta1 = (LDBLE *) free_check_null(inv_delta1);
-	delta2 = (LDBLE *) free_check_null(delta2);
-	delta3 = (LDBLE *) free_check_null(delta3);
-	delta_save = (LDBLE *) free_check_null(delta_save);
-	inv_cu = (LDBLE *) free_check_null(inv_cu);
-	inv_iu = (int *) free_check_null(inv_iu);
-	inv_is = (int *) free_check_null(inv_is);
-	col_name = (const char **) free_check_null(col_name);
-	row_name = (const char **) free_check_null(row_name);
-	col_back = (int *) free_check_null(col_back);
-	row_back = (int *) free_check_null(row_back);
-	min_delta = (LDBLE *) free_check_null(min_delta);
-	max_delta = (LDBLE *) free_check_null(max_delta);
-	good = (unsigned long *) free_check_null(good);
-	bad = (unsigned long *) free_check_null(bad);
-	minimal = (unsigned long *) free_check_null(minimal);
+	my_array.clear();
+	delta.clear();
+	array1.clear();
+	inv_zero.clear();
+	inv_res.clear();
+	inv_delta1.clear();
+	delta2.clear();
+	delta3.clear();
+	delta_save.clear();
+	inv_cu.clear();
+	inv_iu.clear();
+	inv_is.clear();
+	col_name.clear();
+	row_name.clear();
+	col_back.clear();
+	row_back.clear();
+	min_delta.clear();
+	max_delta.clear();
+	good.clear();
+	bad.clear();
+	minimal.clear();
 
 	return (OK);
 }
 
 /* ---------------------------------------------------------------------- */
 unsigned long Phreeqc::
-minimal_solve(struct inverse *inv_ptr, unsigned long minimal_bits)
+minimal_solve(class inverse *inv_ptr, unsigned long minimal_bits)
 /* ---------------------------------------------------------------------- */
 {
 /*
  *   Starting with phases indicated in minimal bits, sequentially
  *   remove phases to find minimal solution
  */
-	int i;
 	unsigned long temp_bits_l;
 	if (debug_inverse == TRUE)
 	{
 		output_msg(sformatf( "Beginning minimal solve: \n"));
-		bit_print(minimal_bits, inv_ptr->count_phases + inv_ptr->count_solns);
+		bit_print(minimal_bits, (int)(inv_ptr->phases.size() + inv_ptr->count_solns));
 	}
-	for (i = 0; i < inv_ptr->count_phases + inv_ptr->count_solns - 1; i++)
+	for (size_t i = 0; i < inv_ptr->phases.size() + inv_ptr->count_solns - 1; i++)
 	{
-		if (get_bits(minimal_bits, i, 1) == 0)
+		if (get_bits(minimal_bits, (int)i, 1) == 0)
 			continue;
-		temp_bits_l = 1 << i;	/* 0's and one 1 */
+		temp_bits_l = 1 << (int)i;	/* 0's and one 1 */
 		temp_bits_l = ~temp_bits_l;	/* 1's and one 0 */
 		minimal_bits = minimal_bits & temp_bits_l;
 		if (debug_inverse == TRUE)
 		{
 			output_msg(sformatf( "Solving for minimal\n"));
-			bit_print(minimal_bits,
-					  inv_ptr->count_phases + inv_ptr->count_solns);
+			bit_print(minimal_bits, (int)(inv_ptr->phases.size() + inv_ptr->count_solns));
 		}
 
 /*
@@ -1409,23 +1310,23 @@ minimal_solve(struct inverse *inv_ptr, unsigned long minimal_bits)
 	if (debug_inverse == TRUE)
 	{
 		output_msg(sformatf( "\n\nMINIMAL MODEL\n\n"));
-		bit_print(minimal_bits, inv_ptr->count_phases + inv_ptr->count_solns);
+		bit_print(minimal_bits, (int)(inv_ptr->phases.size() + inv_ptr->count_solns));
 	}
 
 	solve_with_mask(inv_ptr, minimal_bits);
 	unsigned long actual_bits = 0;
-	for (i = 0; i < inv_ptr->count_solns; i++)
+	for (size_t i = 0; i < inv_ptr->count_solns; i++)
 	{
 		if (equal(inv_delta1[i], 0.0, TOL) == FALSE)
 		{
-			actual_bits = set_bit(actual_bits, i + inv_ptr->count_phases, 1);
+			actual_bits = set_bit(actual_bits, (int)(i + inv_ptr->phases.size()), 1);
 		}
 	}
-	for (i = 0; i < inv_ptr->count_phases; i++)
+	for (size_t i = 0; i < inv_ptr->phases.size(); i++)
 	{
 		if (equal(inv_delta1[i + inv_ptr->count_solns], 0.0, TOL) == FALSE)
 		{
-			actual_bits = set_bit(actual_bits, i, 1);
+			actual_bits = set_bit(actual_bits, (int)i, 1);
 		}
 	}
 	if (actual_bits != minimal_bits)
@@ -1437,7 +1338,7 @@ minimal_solve(struct inverse *inv_ptr, unsigned long minimal_bits)
 
 /* ---------------------------------------------------------------------- */
 int Phreeqc::
-solve_with_mask(struct inverse *inv_ptr, unsigned long cur_bits)
+solve_with_mask(class inverse *inv_ptr, unsigned long cur_bits)
 /* ---------------------------------------------------------------------- */
 {
 /*
@@ -1448,10 +1349,10 @@ solve_with_mask(struct inverse *inv_ptr, unsigned long cur_bits)
 /*
  *   Calculate dimensions
  */
-	k = row_mb;					/* rows in A */
-	l = row_epsilon - row_mb;	/* rows in C */
-	m = count_rows - row_epsilon;	/* rows in E */
-	n = count_unknowns;
+	k = (int)row_mb;					/* rows in A */
+	l = (int)(row_epsilon - row_mb);	/* rows in C */
+	m = (int)(count_rows - row_epsilon);	/* rows in E */
+	n = (int)count_unknowns;
 
 
 
@@ -1462,8 +1363,8 @@ solve_with_mask(struct inverse *inv_ptr, unsigned long cur_bits)
 	memcpy((void *) &(delta_save[0]), (void *) &(inv_zero[0]),
 		   (size_t) max_column_count * sizeof(LDBLE));
 
-	shrink(inv_ptr, array, array1,
-		   &k, &l, &m, &n, cur_bits, delta2, col_back, row_back);
+	shrink(inv_ptr, &my_array[0], &array1[0],
+		   &k, &l, &m, &n, cur_bits, &delta2[0], &col_back[0], &row_back[0]);
 	/*
 	 *  Save delta constraints
 	 */
@@ -1490,7 +1391,7 @@ solve_with_mask(struct inverse *inv_ptr, unsigned long cur_bits)
 		}
 
 		output_msg(sformatf( "\nA and B arrays:\n\n"));
-		array_print(array1, k + l + m, n + 1, max_column_count);
+		array_print(&array1[0], k + l + m, n + 1, (int)max_column_count);
 
 		output_msg(sformatf( "\nInput delta vector:\n"));
 		for (i = 0; i < n; i++)
@@ -1522,27 +1423,25 @@ solve_with_mask(struct inverse *inv_ptr, unsigned long cur_bits)
 	}
 
 	kode = 1;
-	iter = 1000;
+	iter = 100000;
 	count_calls++;
-
 #ifdef INVERSE_CL1MP
 	if (inv_ptr->mp == TRUE)
 	{
-		cl1mp(k, l, m, n,
-			  nklmd, n2d, array1,
-			  &kode, inv_ptr->mp_tolerance, &iter,
-			  delta2, inv_res, &error, inv_cu, inv_iu, inv_is, TRUE, inv_ptr->mp_censor);
+		cl1mp(k, l, m, n, (int)nklmd, (int)n2d, &array1[0],
+			  &kode, inv_ptr->mp_tolerance, &iter, &delta2[0], &inv_res[0],
+			  &error, &inv_cu[0], &inv_iu[0], &inv_is[0], TRUE, inv_ptr->mp_censor);
 	}
 	else
 	{
-		cl1(k, l, m, n,
-			nklmd, n2d, array1,
-			&kode, toler, &iter, delta2, inv_res, &error, inv_cu, inv_iu, inv_is, TRUE);
+		cl1(k, l, m, n, (int)nklmd, (int)n2d, &array1[0],
+			&kode, toler, &iter, &delta2[0], &inv_res[0],
+			&error, &inv_cu[0], &inv_iu[0], &inv_is[0], TRUE);
 	}
 #else
-	cl1(k, l, m, n,
-		nklmd, n2d, array1,
-		&kode, toler, &iter, delta2, inv_res, &error, inv_cu, inv_iu, inv_is, TRUE);
+	cl1(k, l, m, n, (int)nklmd, (int)n2d, &array1[0],
+		&kode, toler, &iter, &delta2[0], &inv_res[0], 
+		&error, &inv_cu[0], &inv_iu[0], &inv_is[0], TRUE);
 #endif
 	if (kode == 3)
 	{
@@ -1614,12 +1513,7 @@ save_minimal(unsigned long bits)
 	if (count_minimal >= max_minimal)
 	{
 		max_minimal *= 2;
-		minimal =
-			(unsigned long *) PHRQ_realloc(minimal,
-										   (size_t) max_minimal *
-										   sizeof(unsigned long));
-		if (minimal == NULL)
-			malloc_error();
+		minimal.resize(max_minimal);
 	}
 	return (TRUE);
 }
@@ -1637,12 +1531,7 @@ save_good(unsigned long bits)
 	if (count_good >= max_good)
 	{
 		max_good *= 2;
-		good =
-			(unsigned long *) PHRQ_realloc(good,
-										   (size_t) max_good *
-										   sizeof(unsigned long));
-		if (good == NULL)
-			malloc_error();
+		good.resize(max_good);
 	}
 	return (TRUE);
 }
@@ -1660,12 +1549,7 @@ save_bad(unsigned long bits)
 	if (count_bad >= max_bad)
 	{
 		max_bad *= 2;
-		bad =
-			(unsigned long *) PHRQ_realloc(bad,
-										   (size_t) max_bad *
-										   sizeof(unsigned long));
-		if (bad == NULL)
-			malloc_error();
+		bad.resize(max_bad);
 	}
 	return (TRUE);
 }
@@ -1752,18 +1636,17 @@ bit_print(unsigned long bits, int l)
 }
 /* ---------------------------------------------------------------------- */
 int Phreeqc::
-print_model(struct inverse *inv_ptr)
+print_model(class inverse *inv_ptr)
 /* ---------------------------------------------------------------------- */
 {
 /*
  *   Prints model
  */
-	int i, j, k;
-	int column;
+	int i, j;
+	size_t column;
 	int print_msg;
 	cxxSolution *solution_ptr;
-	struct master *master_ptr;
-	struct isotope *isotope_ptr;
+	class master *master_ptr;
 	LDBLE d1, d2, d3, d4;
 	char token[MAX_LENGTH];
 /*
@@ -1822,7 +1705,7 @@ print_model(struct inverse *inv_ptr)
 				error_msg("Computing delta pH/uncertainty", CONTINUE);
 			}
 		}
-		for (j = 0; j < inv_ptr->count_elts; j++)
+		for (j = 0; j < inv_ptr->elts.size(); j++)
 		{
 			if (inv_ptr->elts[j].master->s == s_eminus)
 				continue;
@@ -1869,10 +1752,10 @@ print_model(struct inverse *inv_ptr)
 				error_msg("Computing delta element/uncertainty", CONTINUE);
 			}
 		}
-		if (inv_ptr->count_isotopes > 0)
+		if (inv_ptr->isotopes.size() > 0)
 		{
 			/* adjustments to solution isotope composition */
-			for (j = 0; j < inv_ptr->count_isotope_unknowns; j++)
+			for (j = 0; j < inv_ptr->isotope_unknowns.size(); j++)
 			{
 				std::map < std::string, cxxSolutionIsotope >::iterator kit = solution_ptr->Get_isotopes().begin();
 				for ( ; kit != solution_ptr->Get_isotopes().end(); kit++)
@@ -1884,7 +1767,7 @@ print_model(struct inverse *inv_ptr)
 						continue;
 					d1 = kit->second.Get_ratio();
 					d2 = inv_delta1[col_isotopes +
-								i * inv_ptr->count_isotope_unknowns +
+								i * inv_ptr->isotope_unknowns.size() +
 								j] / inv_delta1[i];
 					d3 = d1 + d2;
 
@@ -1931,31 +1814,30 @@ print_model(struct inverse *inv_ptr)
  *    Adjustments to phases
  */
 	print_msg = FALSE;
-	if (inv_ptr->count_isotopes > 0)
+	if (inv_ptr->isotopes.size() > 0)
 	{
 		output_msg(sformatf( "\nIsotopic composition of phases:\n"));
-		for (i = 0; i < inv_ptr->count_phases; i++)
+		for (size_t i = 0; i < inv_ptr->phases.size(); i++)
 		{
-			if (inv_ptr->phases[i].count_isotopes == 0)
+			if (inv_ptr->phases[i].isotopes.size() == 0)
 				continue;
-			j = col_phases + i;
+			size_t j = col_phases + i;
 			if (equal(inv_delta1[j], 0.0, toler) == TRUE &&
 				equal(min_delta[j], 0.0, toler) == TRUE &&
 				equal(max_delta[j], 0.0, toler) == TRUE)
 				continue;
-			isotope_ptr = inv_ptr->phases[i].isotopes;
-			for (j = 0; j < inv_ptr->count_isotopes; j++)
+			std::vector<class isotope>& isotope_ref = inv_ptr->phases[i].isotopes;
+			for (size_t j = 0; j < inv_ptr->isotopes.size(); j++)
 			{
-				for (k = 0; k < inv_ptr->phases[i].count_isotopes; k++)
+				for (size_t k = 0; k < inv_ptr->phases[i].isotopes.size(); k++)
 				{
 					if (inv_ptr->isotopes[j].elt_name !=
-						isotope_ptr[k].elt_name ||
+						isotope_ref[k].elt_name ||
 						inv_ptr->isotopes[j].isotope_number !=
-						isotope_ptr[k].isotope_number)
+						isotope_ref[k].isotope_number)
 						continue;
-					d1 = isotope_ptr[k].ratio;
-					column =
-						col_phase_isotopes + i * inv_ptr->count_isotopes + j;
+					d1 = isotope_ref[k].ratio;
+					column = col_phase_isotopes + i * inv_ptr->isotopes.size() + j;
 					if (inv_delta1[col_phases + i] != 0.0)
 					{
 						d2 = inv_delta1[column] / inv_delta1[col_phases + i];
@@ -1978,16 +1860,16 @@ print_model(struct inverse *inv_ptr)
 					output_msg(sformatf(
 							   "%15.15s   %12g  +%12g  =%12g", token,
 							   (double) d1, (double) d2, (double) d3));
-					if (fabs(d2) > (isotope_ptr[k].ratio_uncertainty + toler))
+					if (fabs(d2) > (isotope_ref[k].ratio_uncertainty + toler))
 					{
 						output_msg(sformatf( " **"));
 						print_msg = TRUE;
 					}
 					output_msg(sformatf( "\n"));
-					if (isotope_ptr[k].ratio_uncertainty > 0)
+					if (isotope_ref[k].ratio_uncertainty > 0)
 					{
 						scaled_error +=
-							fabs(d2) / isotope_ptr[k].ratio_uncertainty;
+							fabs(d2) / isotope_ref[k].ratio_uncertainty;
 /* debug
 						output_msg(sformatf( "%e\t%e\t%e\n", fabs(d2) / isotope_ptr[k].ratio_uncertainty, fabs(d2), isotope_ptr[k].ratio_uncertainty));
  */
@@ -2029,14 +1911,30 @@ print_model(struct inverse *inv_ptr)
 				   (double) d3));
 	}
 
-	output_msg(sformatf( "\n%-25.25s   %2s   %12.12s   %12.12s\n",
-			   "Phase mole transfers:", " ", "Minimum", "Maximum"));
-	for (i = col_phases; i < col_redox; i++)
+	// appt, calculate and print SI's
+	LDBLE  t_i, p_i, iap, lk, t;
+	const char *name;
+	class rxn_token *rxn_ptr;
+	CReaction *reaction_ptr;
+
+	output_msg(sformatf( "\n%-25.25s   %2s   %12.12s   %12.12s   %-18.18s  (Approximate SI in solution ",
+			   "Phase mole transfers:", " ", "Minimum", "Maximum", "Formula"));
+	
+	for (i = 0; i < inv_ptr->count_solns - 1; i++)
+		output_msg(sformatf("%d, ", inv_ptr->solns[i]));
+	solution_ptr = Utilities::Rxn_find(Rxn_solution_map, inv_ptr->solns[i]);
+	t_i = solution_ptr->Get_tc() + 273.15;
+	p_i = solution_ptr->Get_patm();
+	output_msg(sformatf("%d at %3d K, %3d atm)\n", inv_ptr->solns[i], int(t_i), int(floor(p_i + 0.5))));
+	p_i *= PASCAL_PER_ATM;
+
+	for (size_t i = col_phases; i < col_redox; i++)
 	{
 		if (equal(inv_delta1[i], 0.0, toler) == TRUE &&
 			equal(min_delta[i], 0.0, toler) == TRUE &&
 			equal(max_delta[i], 0.0, toler) == TRUE)
 			continue;
+
 		d1 = inv_delta1[i];
 		d2 = min_delta[i];
 		d3 = max_delta[i];
@@ -2047,13 +1945,62 @@ print_model(struct inverse *inv_ptr)
 		if (equal(d3, 0.0, MIN_TOTAL_INVERSE) == TRUE)
 			d3 = 0.0;
 		output_msg(sformatf(
-				   "%15.15s   %12.3e   %12.3e   %12.3e   %s\n", col_name[i],
-				   (double) d1, (double) d2, (double) d3,
-				   inv_ptr->phases[i - col_phases].phase->formula));
-	}
+			"%15.15s   %12.3e   %12.3e   %12.3e   %-25.25s  (", col_name[i],
+			(double)d1, (double)d2, (double)d3, inv_ptr->phases[i - col_phases].phase->formula));
 
+		size_t i1 = 0;
+		for (; i1 < phases.size(); i1++)
+		{
+			if (Utilities::strcmp_nocase(phases[i1]->name, col_name[i]))
+				continue;
+			reaction_ptr = &phases[i1]->rxn_s;
+			for (size_t i2 = 0; i2 < inv_ptr->count_solns; i2++)
+			{
+				solution_ptr = Utilities::Rxn_find(Rxn_solution_map, inv_ptr->solns[i2]);
+
+				reaction_ptr->logk[delta_v] = calc_delta_v(*reaction_ptr, true) - phases[i1]->logk[vm0];
+				if (reaction_ptr->logk[delta_v])
+					mu_terms_in_logk = true;
+				lk = k_calc(reaction_ptr->logk, t_i, p_i);
+
+				iap = 0.0;
+				for (rxn_ptr = &reaction_ptr->token[0] + 1; rxn_ptr->s != NULL; rxn_ptr++)
+				{
+					t = 0;
+					if (rxn_ptr->s == s_eminus)
+						t = -solution_ptr->Get_pe();
+					else if (!Utilities::strcmp_nocase(rxn_ptr->s->name, "H2O"))
+						t = log10(solution_ptr->Get_ah2o());
+					else if (!Utilities::strcmp_nocase(rxn_ptr->s->name, "H+"))
+						t = -solution_ptr->Get_ph();
+					else
+					{
+						if (rxn_ptr->s->secondary)
+							name = rxn_ptr->s->secondary->elt->name;
+						else
+							name = rxn_ptr->s->primary->elt->name;
+						t = solution_ptr->Get_master_activity()[name];
+					}
+					if (t)
+						iap += t * rxn_ptr->coef;
+					else
+					{
+						iap = -999; break;
+					}
+				}
+
+				if (iap == -999)
+					output_msg(sformatf("      "));
+				else
+					output_msg(sformatf("%6.2f", iap - lk));
+				if (i2 < inv_ptr->count_solns - 1)
+					output_msg(sformatf(","));
+			}
+		}
+		output_msg(sformatf(")\n"));
+	}
 	output_msg(sformatf( "\n%-25.25s\n", "Redox mole transfers:"));
-	for (i = col_redox; i < col_epsilon; i++)
+	for (size_t i = col_redox; i < col_epsilon; i++)
 	{
 		if (equal(inv_delta1[i], 0.0, toler) == TRUE)
 			continue;
@@ -2078,7 +2025,7 @@ print_model(struct inverse *inv_ptr)
 }
 /* ---------------------------------------------------------------------- */
 int Phreeqc::
-punch_model_heading(struct inverse *inv_ptr)
+punch_model_heading(class inverse *inv_ptr)
 /* ---------------------------------------------------------------------- */
 {
 	/*
@@ -2126,7 +2073,7 @@ punch_model_heading(struct inverse *inv_ptr)
 		/*
 		*   Print phase names
 		*/
-		for (i = col_phases; i < col_redox; i++)
+		for (size_t i = col_phases; i < col_redox; i++)
 		{
 
 			std::string tok1(col_name[i]);
@@ -2138,9 +2085,7 @@ punch_model_heading(struct inverse *inv_ptr)
 			inverse_heading_names.push_back(sformatf("%*s\t", l, tok1.c_str()));
 			inverse_heading_names.push_back(sformatf("%*s\t", l, tok2.c_str()));
 		}
-
-		size_t j;
-		for (j = 0; j < inverse_heading_names.size(); j++)
+		for (size_t j = 0; j < inverse_heading_names.size(); j++)
 		{
 			fpunchf_heading(inverse_heading_names[j].c_str());
 			//user_punch_headings[j] = string_hsave(heading_names[j].c_str());
@@ -2155,103 +2100,9 @@ punch_model_heading(struct inverse *inv_ptr)
 	punch_flush();
 	return (OK);
 }
-#ifdef SKIP
 /* ---------------------------------------------------------------------- */
 int Phreeqc::
-punch_model_heading(struct inverse *inv_ptr)
-/* ---------------------------------------------------------------------- */
-{
-/*
- *   Prints model headings to selected output file
- */
-	int i;
-	char token[MAX_LENGTH];
-	//if (/*punch.in == FALSE ||*/ pr.punch == FALSE || punch.inverse == FALSE)
-	//	return (OK);
-	std::vector<std::string> heading_names;
-	std::map < int, SelectedOutput >::iterator so_it = SelectedOutput_map.begin(); 
-	for ( ; so_it != SelectedOutput_map.end(); so_it++)
-	{
-		// set punch file
-		current_selected_output = &(so_it->second);
-		if (pr.punch == FALSE ||
-			current_selected_output == NULL || 
-			current_selected_output->punch_ostream == NULL ||
-			!current_selected_output->Get_inverse() ||
-			!current_selected_output->Get_active())
-			continue;
-		phrq_io->Set_punch_ostream(current_selected_output->punch_ostream);
-
-		int l = (!current_selected_output->Get_high_precision()) ? 15 : 20;
-		heading_names.clear();
-		/*
-		*  Print sum of residuals and maximum fractional error
-		*/
-		heading_names.push_back(sformatf("%*s\t", l, "Sum_resid"));
-		heading_names.push_back(sformatf("%*s\t", l, "Sum_Delta/U"));
-		heading_names.push_back(sformatf("%*s\t", l, "MaxFracErr"));
-
-		/*
-		*   Print solution numbers
-		*/
-		for (i = 0; i < inv_ptr->count_solns; i++)
-		{
-			sprintf(token, "Soln_%d", inv_ptr->solns[i]);
-			std::string tok1(token);
-			tok1.append("_min");
-			std::string tok2(token);
-			tok2.append("_max");
-
-			heading_names.push_back(sformatf("%*s\t", l, token));
-			heading_names.push_back(sformatf("%*s\t", l, tok1.c_str()));
-			heading_names.push_back(sformatf("%*s\t", l, tok2.c_str()));
-		}
-		/*
-		*   Print phase names
-		*/
-		for (i = col_phases; i < col_redox; i++)
-		{
-
-			std::string tok1(col_name[i]);
-			tok1.append("_max");
-			std::string tok2(col_name[i]);
-			tok2.append("_max");
-
-			heading_names.push_back(sformatf("%*s\t", l, col_name[i]));
-			heading_names.push_back(sformatf("%*s\t", l, tok1.c_str()));
-			heading_names.push_back(sformatf("%*s\t", l, tok2.c_str()));
-
-		}
-
-		size_t j;
-
-		// punch headings
-		//user_punch_count_headings = (int) heading_names.size();
-		//user_punch_headings = (const char **) PHRQ_realloc(user_punch_headings,
-		//	(size_t) (user_punch_count_headings + 1) * sizeof(char *));
-		//if (user_punch_headings == NULL)
-		//	malloc_error();
-
-		for (j = 0; j < heading_names.size(); j++)
-		{
-			fpunchf_heading(heading_names[j].c_str());
-			//user_punch_headings[j] = string_hsave(heading_names[j].c_str());
-		}
-		fpunchf_heading("\n");
-	}
-	current_selected_output = NULL;
-	phrq_io->Set_punch_ostream(NULL);
-	inverse_heading_names = heading_names;
-/*
- *   Flush buffer after each model
- */
-	punch_flush();
-	return (OK);
-}
-#endif
-/* ---------------------------------------------------------------------- */
-int Phreeqc::
-punch_model(struct inverse *inv_ptr)
+punch_model(class inverse *inv_ptr)
 /* ---------------------------------------------------------------------- */
 {
 /*
@@ -2323,7 +2174,7 @@ punch_model(struct inverse *inv_ptr)
 		/*
 		*   write phase transfers
 		*/
-		for (i = col_phases; i < col_redox; i++)
+		for (size_t i = col_phases; i < col_redox; i++)
 		{
 			d1 = inv_delta1[i];
 			d2 = min_delta[i];
@@ -2384,7 +2235,7 @@ set_bit(unsigned long bits, int position, int value)
 
 /* ---------------------------------------------------------------------- */
 int Phreeqc::
-next_set_phases(struct inverse *inv_ptr,
+next_set_phases(class inverse *inv_ptr,
 				int first_of_model_size, int model_size)
 /* ---------------------------------------------------------------------- */
 {
@@ -2409,7 +2260,7 @@ next_set_phases(struct inverse *inv_ptr,
 		{
 			min_position[i] = i;
 			now[i] = i;
-			max_position[i] = inv_ptr->count_phases - model_size + i;
+			max_position[i] = (int)inv_ptr->phases.size() - model_size + i;
 		}
 	}
 	else
@@ -2451,7 +2302,7 @@ next_set_phases(struct inverse *inv_ptr,
 
 /* ---------------------------------------------------------------------- */
 int Phreeqc::
-range(struct inverse *inv_ptr, unsigned long cur_bits)
+range(class inverse *inv_ptr, unsigned long cur_bits)
 /* ---------------------------------------------------------------------- */
 {
 /*
@@ -2467,20 +2318,20 @@ range(struct inverse *inv_ptr, unsigned long cur_bits)
 /*
  *   Include forced solutions and phases in range calculation
  */
-	for (i = 0; i < inv_ptr->count_solns + inv_ptr->count_phases; i++)
+	for (size_t i = 0; i < inv_ptr->count_solns + inv_ptr->phases.size(); i++)
 	{
-		if (i < inv_ptr->count_phases)
+		if (i < inv_ptr->phases.size())
 		{
 			if (inv_ptr->phases[i].force == TRUE)
 			{
-				cur_bits = set_bit(cur_bits, i, 1);
+				cur_bits = set_bit(cur_bits, (int)i, 1);
 			}
 		}
 		else
 		{
-			if (inv_ptr->force_solns[i - inv_ptr->count_phases] == TRUE)
+			if (inv_ptr->force_solns[i - inv_ptr->phases.size()] == TRUE)
 			{
-				cur_bits = set_bit(cur_bits, i, 1);
+				cur_bits = set_bit(cur_bits, (int)i, 1);
 			}
 		}
 	}
@@ -2493,15 +2344,15 @@ range(struct inverse *inv_ptr, unsigned long cur_bits)
  *   Switch bits so that phases are high and solutions are low
  */
 	bits =
-		get_bits(cur_bits, inv_ptr->count_phases + inv_ptr->count_solns - 1,
-				 inv_ptr->count_solns);
+		get_bits(cur_bits, (int)(inv_ptr->phases.size() + inv_ptr->count_solns) - 1,
+				 (int)inv_ptr->count_solns);
 	bits +=
-		(get_bits(cur_bits, inv_ptr->count_phases - 1, inv_ptr->count_phases)
-		 << inv_ptr->count_solns);
+		(get_bits(cur_bits, (int)inv_ptr->phases.size() - 1, (int)inv_ptr->phases.size())
+		 << (int)inv_ptr->count_solns);
 /*
  *   Do range calculation
  */
-	for (i = 0; i < inv_ptr->count_solns + inv_ptr->count_phases; i++)
+	for (i = 0; i < inv_ptr->count_solns + inv_ptr->phases.size(); i++)
 	{
 		if (inv_ptr->count_solns == i + 1)
 		{
@@ -2516,14 +2367,14 @@ range(struct inverse *inv_ptr, unsigned long cur_bits)
  */
 		for (f = -1; f < 2; f += 2)
 		{
-			k = row_mb;			/* rows in A */
-			l = row_epsilon - row_mb;	/* rows in C */
-			m = count_rows - row_epsilon;	/* rows in E */
-			n = count_unknowns;	/* number of variables */
+			k = (int)row_mb;			/* rows in A */
+			l = (int)(row_epsilon - row_mb);	/* rows in C */
+			m = (int)(count_rows - row_epsilon);	/* rows in E */
+			n = (int)count_unknowns;	/* number of variables */
 /*
  *   Copy equations
  */
-			memcpy((void *) &(array1[0]), (void *) &(array[0]),
+			memcpy((void *) &(array1[0]), (void *) &(my_array[0]),
 				   (size_t) max_column_count * max_row_count * sizeof(LDBLE));
 			memcpy((void *) &(delta2[0]), (void *) &(delta[0]),
 				   (size_t) max_column_count * sizeof(LDBLE));
@@ -2552,8 +2403,8 @@ range(struct inverse *inv_ptr, unsigned long cur_bits)
 			{
 				array1[n] = fabs(inv_ptr->range_max);
 			}
-			shrink(inv_ptr, array1, array1,
-				   &k, &l, &m, &n, cur_bits, delta2, col_back, row_back);
+			shrink(inv_ptr, &array1[0], &array1[0],
+				   &k, &l, &m, &n, cur_bits, &delta2[0], &col_back[0], &row_back[0]);
 			/*
 			 *  Save delta constraints
 			 */
@@ -2570,7 +2421,7 @@ range(struct inverse *inv_ptr, unsigned long cur_bits)
 							   col_name[col_back[j]], (double) delta2[j]));
 				}
 				output_msg(sformatf( "\nA and B arrays:\n\n"));
-				array_print(array1, k + l + m, n + 1, max_column_count);
+				array_print(&array1[0], k + l + m, n + 1, (int)max_column_count);
 			}
 			kode = 1;
 			iter = 200;
@@ -2578,23 +2429,18 @@ range(struct inverse *inv_ptr, unsigned long cur_bits)
 #ifdef INVERSE_CL1MP
 			if (inv_ptr->mp == TRUE)
 			{
-				cl1mp(k, l, m, n,
-					  nklmd, n2d, array1,
-					  &kode, inv_ptr->mp_tolerance, &iter,
-					  delta2, inv_res, &error2, inv_cu, inv_iu, inv_is, TRUE,
-					  inv_ptr->mp_censor);
+				cl1mp(k, l, m, n, (int)nklmd, (int)n2d, &array1[0],
+					&kode, inv_ptr->mp_tolerance, &iter, &delta2[0], &inv_res[0],
+					&error2, &inv_cu[0], &inv_iu[0], &inv_is[0], TRUE, inv_ptr->mp_censor);
 			}
 			else
 			{
-				cl1(k, l, m, n,
-					nklmd, n2d, array1,
-					&kode, toler, &iter, delta2, inv_res, &error2, inv_cu, inv_iu, inv_is,
-					TRUE);
+				cl1(k, l, m, n, (int)nklmd, (int)n2d, &array1[0], &kode, toler, &iter, &delta2[0],
+					&inv_res[0], &error2, &inv_cu[0], &inv_iu[0], &inv_is[0], TRUE);
 			}
 #else
-			cl1(k, l, m, n,
-				nklmd, n2d, array1,
-				&kode, toler, &iter, delta2, inv_res, &error2, inv_cu, inv_iu, inv_is, TRUE);
+			cl1(k, l, m, n, (int)nklmd, (int)n2d, &array1[0], &kode, toler, &iter, &delta2[0], 
+				&inv_res[0], &error2, &inv_cu[0], &inv_iu[0], &inv_is[0], TRUE);
 #endif
 			if (kode != 0)
 			{
@@ -2648,7 +2494,7 @@ range(struct inverse *inv_ptr, unsigned long cur_bits)
 
 /* ---------------------------------------------------------------------- */
 int Phreeqc::
-shrink(struct inverse *inv_ptr, LDBLE * array_in, LDBLE * array_out,
+shrink(class inverse *inv_ptr, LDBLE * array_in, LDBLE * array_out,
 	   int *k, int *l, int *m, int *n,
 	   unsigned long cur_bits,
 	   LDBLE * delta_l, int *col_back_l, int *row_back_l)
@@ -2665,7 +2511,7 @@ shrink(struct inverse *inv_ptr, LDBLE * array_in, LDBLE * array_out,
  */
 	int i, j, row;
 	int k1, l1, m1;
-	int cur_col, column;
+	size_t cur_col, column;
 	int nonzero;
 /*
  *   Copy array_in to array_out
@@ -2688,18 +2534,18 @@ shrink(struct inverse *inv_ptr, LDBLE * array_in, LDBLE * array_out,
 /*   
  *   Drop phases not in model
  */
-	for (i = 0; i < inv_ptr->count_phases; i++)
+	for (i = 0; i < inv_ptr->phases.size(); i++)
 	{
 		if (get_bits(cur_bits, i, 1) == 0)
 		{
 			col_back_l[col_phases + i] = -1;
 			/* drop isotopes */
-			if (inv_ptr->count_isotopes > 0)
+			if (inv_ptr->isotopes.size() > 0)
 			{
-				for (j = 0; j < inv_ptr->count_isotopes; j++)
+				for (j = 0; j < inv_ptr->isotopes.size(); j++)
 				{
 					column =
-						col_phase_isotopes + i * inv_ptr->count_isotopes + j;
+						col_phase_isotopes + i * inv_ptr->isotopes.size() + j;
 					col_back_l[column] = -1;
 				}
 			}
@@ -2710,11 +2556,11 @@ shrink(struct inverse *inv_ptr, LDBLE * array_in, LDBLE * array_out,
  */
 	for (i = 0; i < (inv_ptr->count_solns - 1); i++)
 	{
-		if (get_bits(cur_bits, inv_ptr->count_phases + i, 1) == 0)
+		if (get_bits(cur_bits, (int)inv_ptr->phases.size() + i, 1) == 0)
 		{
 			col_back_l[i] = -1;
 			/* drop all epsilons for the solution */
-			for (j = 0; j < inv_ptr->count_elts; j++)
+			for (j = 0; j < inv_ptr->elts.size(); j++)
 			{
 				column = col_epsilon + j * inv_ptr->count_solns + i;
 				col_back_l[column] = -1;
@@ -2726,13 +2572,12 @@ shrink(struct inverse *inv_ptr, LDBLE * array_in, LDBLE * array_out,
 				col_back_l[column] = -1;
 			}
 			/* drop isotopes */
-			if (inv_ptr->count_isotopes > 0)
+			if (inv_ptr->isotopes.size() > 0)
 			{
-				for (j = 0; j < inv_ptr->count_isotope_unknowns; j++)
+				for (size_t j = 0; j < inv_ptr->isotope_unknowns.size(); j++)
 				{
-					column =
-						col_isotopes + i * inv_ptr->count_isotope_unknowns +
-						j;
+					column = col_isotopes + 
+						i * inv_ptr->isotope_unknowns.size() + j;
 					col_back_l[column] = -1;
 				}
 			}
@@ -2742,13 +2587,13 @@ shrink(struct inverse *inv_ptr, LDBLE * array_in, LDBLE * array_out,
 /*   
  *   Drop epsilons not used
  */
-	for (i = col_epsilon; i < *n; i++)
+	for (i = (int)col_epsilon; i < *n; i++)
 	{
 		if (col_back_l[i] < 0)
 			continue;
 		for (j = 0; j < (*k + *l + *m); j++)
 		{
-			if (array_out[j * max_column_count + i] != 0)
+			if (array_out[(size_t)j * max_column_count + (size_t)i] != 0)
 				break;
 		}
 		if (j == (*k + *l + *m))
@@ -2778,7 +2623,7 @@ shrink(struct inverse *inv_ptr, LDBLE * array_in, LDBLE * array_out,
 		delta_l[cur_col] = delta_l[i];
 		cur_col++;
 	}
-	*n = cur_col - 1;
+	*n = (int)cur_col - 1;
 /* 
  *   Eliminate unnecessary optimization eqns
  */
@@ -2804,8 +2649,8 @@ shrink(struct inverse *inv_ptr, LDBLE * array_in, LDBLE * array_out,
 
 
 			memcpy(&(array_out[row * max_column_count]),
-				&(array_out[i * max_column_count]),
-				(size_t) (*n + 1) * sizeof(LDBLE));
+				&(array_out[(size_t)i * max_column_count]),
+				((size_t)*n + 1) * sizeof(LDBLE));
 		}
 		row_back_l[row] = i;
 		row++;
@@ -2848,8 +2693,8 @@ shrink(struct inverse *inv_ptr, LDBLE * array_in, LDBLE * array_out,
 				assert(false);
 			}
 			memcpy(&(array_out[row * max_column_count]),
-				&(array_out[i * max_column_count]),
-				(size_t) (*n + 1) * sizeof(LDBLE));
+				&(array_out[(size_t)i * max_column_count]),
+				((size_t)*n + 1) * sizeof(LDBLE));
 		}
 		row_back_l[row] = i;
 		row++;
@@ -2890,9 +2735,9 @@ shrink(struct inverse *inv_ptr, LDBLE * array_in, LDBLE * array_out,
 			{
 				assert(false);
 			}
-			memcpy(&(array_out[row * max_column_count]),
-				&(array_out[i * max_column_count]),
-				(size_t) (*n + 1) * sizeof(LDBLE));
+			memcpy(&(array_out[(size_t)row * max_column_count]),
+				&(array_out[(size_t)i * max_column_count]),
+				((size_t)*n + 1) * sizeof(LDBLE));
 		}
 		row_back_l[row] = i;
 		row++;
@@ -2919,7 +2764,7 @@ shrink(struct inverse *inv_ptr, LDBLE * array_in, LDBLE * array_out,
 
 /* ---------------------------------------------------------------------- */
 int Phreeqc::
-check_solns(struct inverse *inv_ptr)
+check_solns(class inverse *inv_ptr)
 /* ---------------------------------------------------------------------- */
 {
 /*
@@ -2927,7 +2772,8 @@ check_solns(struct inverse *inv_ptr)
  *   the given constraints. If not, it is an error and the program will
  *   terminate.
  */
-	int i, j;
+	int i;
+	size_t j;
 	int k, l, m, n;
 	int return_value;
 	unsigned long bits;
@@ -2945,14 +2791,14 @@ check_solns(struct inverse *inv_ptr)
 	for (i = 0; i < inv_ptr->count_solns; i++)
 	{
 		bits = 0;
-		bits += 1 << (inv_ptr->count_phases + i);
+		bits += 1 << (inv_ptr->phases.size() + i);
 /*
  *   Check for feasibility of charge balance with given uncertainties
  */
-		k = row_mb;				/* rows in A */
-		l = row_epsilon - row_mb;	/* rows in C */
-		m = count_rows - row_epsilon;	/* rows in E */
-		n = count_unknowns;		/* number of variables */
+		k = (int)row_mb;				/* rows in A */
+		l = (int)(row_epsilon - row_mb);	/* rows in C */
+		m = (int)(count_rows - row_epsilon);	/* rows in E */
+		n = (int)count_unknowns;		/* number of variables */
 /* debug
 	output_msg(sformatf( "\nColumns\n"));
 	for (j = 0; j < n; j++) {
@@ -2971,7 +2817,7 @@ check_solns(struct inverse *inv_ptr)
 /*
  *   Copy equations
  */
-		memcpy((void *) &(array1[0]), (void *) &(array[0]),
+		memcpy((void *) &(array1[0]), (void *) &(my_array[0]),
 			   (size_t) max_column_count * max_row_count * sizeof(LDBLE));
 		memcpy((void *) &(delta2[0]), (void *) &(delta[0]),
 			   (size_t) max_column_count * sizeof(LDBLE));
@@ -2988,7 +2834,7 @@ check_solns(struct inverse *inv_ptr)
 		{
 			memcpy((void *) &(array1[j * max_column_count]),
 				   (void *) &(inv_zero[0]),
-				   (size_t) max_column_count * sizeof(LDBLE));
+				   max_column_count * sizeof(LDBLE));
 		}
 /*
  *   Set fraction of solution to 1.0
@@ -3011,29 +2857,29 @@ check_solns(struct inverse *inv_ptr)
 /*
  *   Zero out isotope mole balance
  */
-		for (j = row_isotopes; j < row_epsilon; j++)
+		for (size_t j = row_isotopes; j < row_epsilon; j++)
 		{
 			memcpy((void *) &(array1[j * max_column_count]),
 				   (void *) &(inv_zero[0]),
-				   (size_t) max_column_count * sizeof(LDBLE));
+				   max_column_count * sizeof(LDBLE));
 		}
 
 /*
  *   Zero out isotope uncertainties
  */
-		for (j = row_isotope_epsilon; j < count_rows; j++)
+		for (size_t j = row_isotope_epsilon; j < count_rows; j++)
 		{
 			memcpy((void *) &(array1[j * max_column_count]),
 				   (void *) &(inv_zero[0]),
-				   (size_t) max_column_count * sizeof(LDBLE));
+				   max_column_count * sizeof(LDBLE));
 		}
 /*
  *   Can`t Zero out epsilon constraint rows for other solutions because not sure which
  *   are which
  */
 
-		shrink(inv_ptr, array1, array1,
-			   &k, &l, &m, &n, bits, delta2, col_back, row_back);
+		shrink(inv_ptr, &array1[0], &array1[0],
+			   &k, &l, &m, &n, bits, &delta2[0], &col_back[0], &row_back[0]);
 /* Debug
 
 		output_msg(sformatf( "\nColumns\n"));
@@ -3060,9 +2906,8 @@ check_solns(struct inverse *inv_ptr)
 		kode = 1;
 		iter = 200;
 		count_calls++;
-		cl1(k, l, m, n,
-			nklmd, n2d, array1,
-			&kode, toler, &iter, delta2, inv_res, &error2, inv_cu, inv_iu, inv_is, TRUE);
+		cl1(k, l, m, n, (int)nklmd, (int)n2d, &array1[0], &kode, toler, &iter, 
+			&delta2[0], &inv_res[0], &error2, &inv_cu[0], &inv_iu[0], &inv_is[0], TRUE);
 
 		if (kode != 0)
 		{
@@ -3102,53 +2947,52 @@ post_mortem(void)
  *   array have not been satisfied. 
  *
  */
-	int i, j;
 	LDBLE sum;
 /*
  *   Check equalities
  */
 	output_msg(sformatf(
 			   "\nPost_mortem examination of inverse modeling:\n\n"));
-	for (i = row_mb; i < row_epsilon; i++)
+	for (size_t i = row_mb; i < row_epsilon; i++)
 	{
 		sum = 0;
-		for (j = 0; j < count_unknowns; j++)
+		for (size_t j = 0; j < count_unknowns; j++)
 		{
-			sum += inv_delta1[j] * array[i * max_column_count + j];
+			sum += inv_delta1[j] * my_array[i * max_column_count + j];
 		}
 
-		if (equal(sum, array[(i * max_column_count) + count_unknowns], toler)
+		if (equal(sum, my_array[(i * max_column_count) + count_unknowns], toler)
 			== FALSE)
 		{
 			output_msg(sformatf(
 					   "\tERROR: equality not satisfied for %s, %e.\n",
 					   row_name[i],
-				   (double) (sum - array[(i * max_column_count) + count_unknowns])));
+				   (double) (sum - my_array[(i * max_column_count) + count_unknowns])));
 		}
 	}
 /*
  *   Check inequalities
  */
-	for (i = row_epsilon; i < count_rows; i++)
+	for (size_t i = row_epsilon; i < count_rows; i++)
 	{
 		sum = 0;
-		for (j = 0; j < count_unknowns; j++)
+		for (size_t j = 0; j < count_unknowns; j++)
 		{
-			sum += inv_delta1[j] * array[i * max_column_count + j];
+			sum += inv_delta1[j] * my_array[i * max_column_count + j];
 		}
 
-		if (sum > array[(i * max_column_count) + count_unknowns] + toler)
+		if (sum > my_array[(i * max_column_count) + count_unknowns] + toler)
 		{
 			output_msg(sformatf(
 					   "\tERROR: inequality not satisfied for %s, %e\n",
 					   row_name[i],
-				   (double) (sum - array[(i * max_column_count) + count_unknowns])));
+				   (double) (sum - my_array[(i * max_column_count) + count_unknowns])));
 		}
 	}
 /*
  *   Check dissolution/precipitation constraints
  */
-	for (i = 0; i < count_unknowns; i++)
+	for (size_t i = 0; i < count_unknowns; i++)
 	{
 		if (delta_save[i] > 0.5 && inv_delta1[i] < -toler)
 		{
@@ -3175,7 +3019,7 @@ test_cl1_solution(void)
  *   checks that equality and inequalities are satisfied
  *
  */
-	int i, j;
+	int i;
 	LDBLE sum;
 /*
  *   Check equalities
@@ -3186,20 +3030,20 @@ test_cl1_solution(void)
 		output_msg(sformatf(
 			"\nTesting cl1 inverse modeling:\n\n"));
 	}
-	for (i = row_mb; i < row_epsilon; i++)
+	for (size_t i = row_mb; i < row_epsilon; i++)
 	{
 		sum = 0;
-		for (j = 0; j < count_unknowns; j++)
+		for (size_t j = 0; j < count_unknowns; j++)
 		{
-			sum += inv_delta1[j] * array[i * max_column_count + j];
+			sum += inv_delta1[j] * my_array[i * max_column_count + j];
 		}
 
-		if (equal(sum, array[(i * max_column_count) + count_unknowns], toler) == FALSE)
+		if (equal(sum, my_array[(i * max_column_count) + count_unknowns], toler) == FALSE)
 		{
 			if (debug_inverse)
 			{
 				output_msg(sformatf("\tERROR: equality not satisfied for %s, %e.\n", row_name[i],
-				   (double) (sum - array[(i * max_column_count) + count_unknowns])));
+				   (double) (sum - my_array[(i * max_column_count) + count_unknowns])));
 			}
 			rv = false;
 		}
@@ -3207,22 +3051,22 @@ test_cl1_solution(void)
 /*
  *   Check inequalities
  */
-	for (i = row_epsilon; i < count_rows; i++)
+	for (size_t i = row_epsilon; i < count_rows; i++)
 	{
 		sum = 0;
-		for (j = 0; j < count_unknowns; j++)
+		for (size_t j = 0; j < count_unknowns; j++)
 		{
-			sum += inv_delta1[j] * array[i * max_column_count + j];
+			sum += inv_delta1[j] * my_array[i * max_column_count + j];
 		}
 
-		if (sum > array[(i * max_column_count) + count_unknowns] + toler)
+		if (sum > my_array[(i * max_column_count) + count_unknowns] + toler)
 		{
 			if (debug_inverse)
 			{
 				output_msg(sformatf(
 					"\tERROR: inequality not satisfied for %s, %e\n",
 					row_name[i],
-					(double) (sum - array[(i * max_column_count) + count_unknowns])));
+					(double) (sum - my_array[(i * max_column_count) + count_unknowns])));
 			}
 			rv = false;
 		}
@@ -3259,24 +3103,15 @@ test_cl1_solution(void)
 }
 /* ---------------------------------------------------------------------- */
 int Phreeqc::
-carbon_derivs(struct inverse *inv_ptr)
+carbon_derivs(class inverse *inv_ptr)
 /* ---------------------------------------------------------------------- */
 {
 	int i, j, temp;
 	LDBLE c_uncertainty, d_carbon, alk_plus, alk_minus;
 	cxxSolution *solution_ptr_orig, *solution_ptr;
 
-	inv_ptr->dalk_dph = (LDBLE *) free_check_null(inv_ptr->dalk_dph);
-	inv_ptr->dalk_dph =
-		(LDBLE *) PHRQ_malloc((size_t) inv_ptr->count_solns * sizeof(LDBLE));
-	if (inv_ptr->dalk_dph == NULL)
-		malloc_error();
-
-	inv_ptr->dalk_dc = (LDBLE *) free_check_null(inv_ptr->dalk_dc);
-	inv_ptr->dalk_dc =
-		(LDBLE *) PHRQ_malloc((size_t) inv_ptr->count_solns * sizeof(LDBLE));
-	if (inv_ptr->dalk_dc == NULL)
-		malloc_error();
+	inv_ptr->dalk_dph.resize(inv_ptr->count_solns);
+	inv_ptr->dalk_dc.resize(inv_ptr->count_solns);
 
 	for (i = 0; i < inv_ptr->count_solns; i++)
 	{
@@ -3292,7 +3127,7 @@ carbon_derivs(struct inverse *inv_ptr)
  */
 		c_uncertainty = 0;
 		d_carbon = 0;
-		for (j = 0; j < inv_ptr->count_elts; j++)
+		for (j = 0; j < inv_ptr->elts.size(); j++)
 		{
 			if (inv_ptr->elts[j].master == s_co3->secondary)
 			{
@@ -3370,7 +3205,7 @@ carbon_derivs(struct inverse *inv_ptr)
 }
 /* ---------------------------------------------------------------------- */
 int Phreeqc::
-set_ph_c(struct inverse *inv_ptr,
+set_ph_c(class inverse *inv_ptr,
 		 int i,
 		 cxxSolution *solution_ptr_orig,
 		 int n_user_new, LDBLE d_carbon, LDBLE ph_factor, LDBLE c_factor)
@@ -3409,7 +3244,7 @@ set_ph_c(struct inverse *inv_ptr,
 }
 /* ---------------------------------------------------------------------- */
 int Phreeqc::
-isotope_balance_equation(struct inverse *inv_ptr, int row, int n)
+isotope_balance_equation(class inverse *inv_ptr, int row, int n)
 /* ---------------------------------------------------------------------- */
 /*
  *   routine fills in an isotope balance equation
@@ -3420,9 +3255,9 @@ isotope_balance_equation(struct inverse *inv_ptr, int row, int n)
 {
 	int i, j, k;
 	LDBLE isotope_number;
-	int column;
+	size_t column;
 	LDBLE f;
-	struct master *primary_ptr;
+	class master *primary_ptr;
 	cxxSolution *solution_ptr;
 /*
  *   Determine primary master species and isotope number for
@@ -3471,11 +3306,11 @@ isotope_balance_equation(struct inverse *inv_ptr, int row, int n)
 		std::map < std::string, cxxSolutionIsotope >::iterator jit = solution_ptr->Get_isotopes().begin();
 		for ( ; jit != solution_ptr->Get_isotopes().end(); jit++)
 		{
-			struct master *primary_jit = master_bsearch_primary(jit->second.Get_elt_name().c_str());
+			class master *primary_jit = master_bsearch_primary(jit->second.Get_elt_name().c_str());
 			if (primary_jit == primary_ptr &&
 				jit->second.Get_isotope_number() == isotope_number)
 			{
-				array[row * max_column_count + i] +=
+				my_array[(size_t)row * max_column_count + (size_t)i] +=
 					f * jit->second.Get_total() * jit->second.Get_ratio();
 			}
 		}
@@ -3488,19 +3323,19 @@ isotope_balance_equation(struct inverse *inv_ptr, int row, int n)
 			if (primary_ptr == s_hplus->primary
 				|| primary_ptr == s_h2o->primary)
 				continue;
-			struct master *master_jit = master_bsearch(jit->second.Get_elt_name().c_str());
-			struct master *primary_jit = master_bsearch_primary(jit->second.Get_elt_name().c_str());
+			class master *master_jit = master_bsearch(jit->second.Get_elt_name().c_str());
+			class master *primary_jit = master_bsearch_primary(jit->second.Get_elt_name().c_str());
 			if (primary_jit == primary_ptr &&
 				jit->second.Get_isotope_number() == isotope_number)
 			{
 				/* find column of master for solution i */
-				for (k = 0; k < inv_ptr->count_elts; k++)
+				for (k = 0; k < inv_ptr->elts.size(); k++)
 				{
 					if (master_jit == inv_ptr->elts[k].master)
 						break;
 				}
 				column = col_epsilon + (k * inv_ptr->count_solns) + i;
-				array[row * max_column_count + column] +=
+				my_array[(size_t)row * max_column_count + (size_t)column] +=
 					f * jit->second.Get_ratio();
 			}
 		}
@@ -3509,14 +3344,14 @@ isotope_balance_equation(struct inverse *inv_ptr, int row, int n)
 		jit = solution_ptr->Get_isotopes().begin();
 		for ( ; jit != solution_ptr->Get_isotopes().end(); jit++)
 		{
-			struct master *master_jit = master_bsearch(jit->second.Get_elt_name().c_str());
-			struct master *primary_jit = master_bsearch_primary(jit->second.Get_elt_name().c_str());
+			class master *master_jit = master_bsearch(jit->second.Get_elt_name().c_str());
+			class master *primary_jit = master_bsearch_primary(jit->second.Get_elt_name().c_str());
 			if (primary_jit == primary_ptr &&
 				jit->second.Get_isotope_number() == isotope_number)
 			{
 
 				/* find column of epsilon for ratio of valence */
-				for (k = 0; k < inv_ptr->count_isotope_unknowns; k++)
+				for (k = 0; k < inv_ptr->isotope_unknowns.size(); k++)
 				{
 					if (master_jit ==
 						inv_ptr->isotope_unknowns[k].master
@@ -3525,10 +3360,10 @@ isotope_balance_equation(struct inverse *inv_ptr, int row, int n)
 					{
 						column =
 							col_isotopes +
-							(i * inv_ptr->count_isotope_unknowns) + k;
+							(i * inv_ptr->isotope_unknowns.size()) + k;
 					}
 				}
-				array[row * max_column_count + column] +=
+				my_array[(size_t)row * max_column_count + (size_t)column] +=
 					f * jit->second.Get_total();
 			}
 		}
@@ -3536,23 +3371,23 @@ isotope_balance_equation(struct inverse *inv_ptr, int row, int n)
 /*
  *   Fill in terms for each phase
  */
-	for (i = 0; i < inv_ptr->count_phases; i++)
+	for (i = 0; i < inv_ptr->phases.size(); i++)
 	{
-		if (inv_ptr->phases[i].count_isotopes <= 0)
+		if (inv_ptr->phases[i].isotopes.size() == 0)
 			continue;
-		struct isotope *isotope_ptr = inv_ptr->phases[i].isotopes;
-		for (j = 0; j < inv_ptr->phases[i].count_isotopes; j++)
+		std::vector<class isotope>& isotope_ref = inv_ptr->phases[i].isotopes;
+		for (j = 0; j < inv_ptr->phases[i].isotopes.size(); j++)
 		{
-			if (isotope_ptr[j].primary == primary_ptr &&
-				isotope_ptr[j].isotope_number == isotope_number)
+			if (isotope_ref[j].primary == primary_ptr &&
+				isotope_ref[j].isotope_number == isotope_number)
 			{
 				/* term for alpha phase unknowns */
 				column = col_phases + i;
-				array[row * max_column_count + column] =
-					isotope_ptr[j].ratio * isotope_ptr[j].coef;
+				my_array[(size_t)row * max_column_count + (size_t)column] =
+					isotope_ref[j].ratio * isotope_ref[j].coef;
 				/* term for phase isotope uncertainty unknown */
-				column = col_phase_isotopes + i * inv_ptr->count_isotopes + n;
-				array[row * max_column_count + column] = isotope_ptr[j].coef;
+				column = col_phase_isotopes + i * inv_ptr->isotopes.size() + (size_t)n;
+				my_array[(size_t)row * max_column_count + column] = isotope_ref[j].coef;
 				break;
 			}
 		}
@@ -3561,55 +3396,47 @@ isotope_balance_equation(struct inverse *inv_ptr, int row, int n)
 	return OK;
 }
 /* ---------------------------------------------------------------------- */
-int Phreeqc::
-count_isotope_unknowns(struct inverse *inv_ptr,
-					   struct isotope **isotope_unknowns)
-/* ---------------------------------------------------------------------- */
+bool Phreeqc::
+set_isotope_unknowns(class inverse* inv_ptr)
+	/* ---------------------------------------------------------------------- */
 {
-/*
- *  Go through elements for which isotope balances are requested
- *  and make a array of isotope structures
- *  return total number of isotope unknowns and structure array
- */
+	/*
+	 *  Go through elements for which isotope balances are requested
+	 *  and make a array of isotope structures
+	 *  return total number of isotope unknowns and structure array
+	 */
 	int i, k;
 	LDBLE isotope_number;
-	struct master *primary_ptr;
-	int count_isotopes;
-	struct isotope *isotopes;
+	class master* primary_ptr;
+	size_t count_isotopes;
+	std::vector<class isotope>& isotopes = inv_ptr->isotope_unknowns;
 
-	if (inv_ptr->count_isotopes == 0)
+	if (inv_ptr->isotopes.size() == 0)
 	{
-		*isotope_unknowns = NULL;
-		return (0);
-	}
-	isotopes =
-		(struct isotope *) PHRQ_malloc((size_t) sizeof(struct isotope));
-	if (isotopes == NULL)
-	{
-		malloc_error();
-		return (0);
+		isotopes.clear();
+		return true;
 	}
 	count_isotopes = 0;
 
-	for (i = 0; i < inv_ptr->count_isotopes; i++)
+	for (i = 0; i < inv_ptr->isotopes.size(); i++)
 	{
 		primary_ptr = master_bsearch(inv_ptr->isotopes[i].elt_name);
 		isotope_number = inv_ptr->isotopes[i].isotope_number;
 		if (primary_ptr == NULL)
 		{
 			error_string = sformatf(
-					"Element not found for isotope calculation: %s.",
-					inv_ptr->isotopes[i].elt_name);
+				"Element not found for isotope calculation: %s.",
+				inv_ptr->isotopes[i].elt_name);
 			error_msg(error_string, CONTINUE);
 			input_error++;
 			break;
 		}
 		if (primary_ptr->primary != TRUE)
 		{
-			error_string = sformatf( "Isotope mass-balance may only be used"
-					" for total element concentrations.\n"
-					"Secondary species not allowed: %s.",
-					inv_ptr->isotopes[i].elt_name);
+			error_string = sformatf("Isotope mass-balance may only be used"
+				" for total element concentrations.\n"
+				"Secondary species not allowed: %s.",
+				inv_ptr->isotopes[i].elt_name);
 			error_msg(error_string, CONTINUE);
 			input_error++;
 			break;
@@ -3618,16 +3445,7 @@ count_isotope_unknowns(struct inverse *inv_ptr,
 		/* nonredox element */
 		if (primary_ptr->s->secondary == NULL)
 		{
-			isotopes =
-				(struct isotope *) PHRQ_realloc(isotopes,
-												(size_t) (count_isotopes +
-														  1) *
-												sizeof(struct isotope));
-			if (isotopes == NULL)
-			{
-				malloc_error();
-				return (0);
-			}
+			isotopes.resize(count_isotopes + 1);
 			isotopes[count_isotopes].primary = primary_ptr;
 			isotopes[count_isotopes].master = primary_ptr;
 			isotopes[count_isotopes].isotope_number = isotope_number;
@@ -3640,7 +3458,7 @@ count_isotope_unknowns(struct inverse *inv_ptr,
 		{
 
 			/* find master */
-			for (k = 0; k < count_master; k++)
+			for (k = 0; k < (int)master.size(); k++)
 			{
 				if (master[k] == primary_ptr)
 					break;
@@ -3648,21 +3466,9 @@ count_isotope_unknowns(struct inverse *inv_ptr,
 
 			/* sum all secondary for master */
 			k++;
-			for (; k < count_master; k++)
+			for (; k < (int)master.size(); k++)
 			{
-				if (master[k]->elt->primary != primary_ptr)
-					break;
-				isotopes =
-					(struct isotope *) PHRQ_realloc(isotopes,
-													(size_t) (count_isotopes
-															  +
-															  1) *
-													sizeof(struct isotope));
-				if (isotopes == NULL)
-				{
-					malloc_error();
-					return (0);
-				}
+				isotopes.resize(count_isotopes + 1);
 				isotopes[count_isotopes].primary = primary_ptr;
 				isotopes[count_isotopes].master = master[k];
 				isotopes[count_isotopes].isotope_number = isotope_number;
@@ -3671,12 +3477,11 @@ count_isotope_unknowns(struct inverse *inv_ptr,
 			}
 		}
 	}
-	*isotope_unknowns = isotopes;
-	return (count_isotopes);
+	return true;
 }
 /* ---------------------------------------------------------------------- */
 int Phreeqc::
-check_isotopes(struct inverse *inv_ptr)
+check_isotopes(class inverse *inv_ptr)
 /* ---------------------------------------------------------------------- */
 {
 /*
@@ -3686,9 +3491,9 @@ check_isotopes(struct inverse *inv_ptr)
 	int i, ii, j, k, l;
 	int err, found_isotope;
 	LDBLE isotope_number;
-	struct master *master_ptr, *primary_ptr;
+	class master *master_ptr, *primary_ptr;
 	cxxSolution *solution_ptr;
-	struct phase *phase_ptr;
+	class phase *phase_ptr;
 	char token[MAX_LENGTH];
 
 /*
@@ -3703,7 +3508,7 @@ check_isotopes(struct inverse *inv_ptr)
  *   Go through inverse isotopes and make sure isotope data for each solution
  *   inv_ptr->isotopes has elements; inv_ptr->i_u has redox states and uncertainties
  */
-		for (i = 0; i < inv_ptr->count_isotopes; i++)
+		for (i = 0; i < inv_ptr->isotopes.size(); i++)
 		{
 			err = FALSE;
 			primary_ptr = master_bsearch(inv_ptr->isotopes[i].elt_name);
@@ -3712,7 +3517,7 @@ check_isotopes(struct inverse *inv_ptr)
 			std::map < std::string, cxxSolutionIsotope >::iterator kit = solution_ptr->Get_isotopes().begin();
 			for ( ; kit != solution_ptr->Get_isotopes().end(); kit++)
 			{
-				struct master *primary_kit = master_bsearch_primary(kit->second.Get_elt_name().c_str());
+				class master *primary_kit = master_bsearch_primary(kit->second.Get_elt_name().c_str());
 				if (primary_kit == primary_ptr &&
 					kit->second.Get_isotope_number() ==
 					isotope_number)
@@ -3751,14 +3556,14 @@ check_isotopes(struct inverse *inv_ptr)
 		std::map < std::string, cxxSolutionIsotope >::iterator kit = solution_ptr->Get_isotopes().begin();
 		for ( ; kit != solution_ptr->Get_isotopes().end(); kit++)
 		{
-			struct master *master_kit = master_bsearch(kit->second.Get_elt_name().c_str());
-			struct master *primary_kit = master_bsearch_primary(kit->second.Get_elt_name().c_str());
+			class master *master_kit = master_bsearch(kit->second.Get_elt_name().c_str());
+			class master *primary_kit = master_bsearch_primary(kit->second.Get_elt_name().c_str());
 			kit->second.Set_x_ratio_uncertainty(NAN);
 /*
  *  Search for secondary or primary master in inverse uncertainties
  */
 			ii = -1;
-			for (i = 0; i < inv_ptr->count_i_u; i++)
+			for (i = 0; i < inv_ptr->i_u.size(); i++)
 			{
 				master_ptr = master_bsearch(inv_ptr->i_u[i].elt_name);
 				if (master_ptr == master_kit)
@@ -3778,10 +3583,10 @@ check_isotopes(struct inverse *inv_ptr)
 			i = ii;
 			/* use inverse-defined uncertainties first */
 #ifdef NPP
-			if (j < inv_ptr->i_u[i].count_uncertainties
+			if (j < inv_ptr->i_u[i].uncertainties.size()
 				&& !isnan(inv_ptr->i_u[i].uncertainties[j]))
 #else
-			if (j < inv_ptr->i_u[i].count_uncertainties
+			if (j < inv_ptr->i_u[i].uncertainties.size()
 				&& inv_ptr->i_u[i].uncertainties[j] != NAN)
 #endif
 			{
@@ -3790,14 +3595,14 @@ check_isotopes(struct inverse *inv_ptr)
 				/* use solution-defined uncertainties second */
 			}
 #ifdef NPP
-			else if (inv_ptr->i_u[i].count_uncertainties > 0
-				&& !isnan(inv_ptr->i_u[i].uncertainties[inv_ptr->i_u[i].count_uncertainties - 1]))
+			else if (inv_ptr->i_u[i].uncertainties.size() > 0
+				&& !isnan(inv_ptr->i_u[i].uncertainties[inv_ptr->i_u[i].uncertainties.size() - 1]))
 #else
-			else if (inv_ptr->i_u[i].count_uncertainties > 0
-				&& inv_ptr->i_u[i].uncertainties[inv_ptr->i_u[i].count_uncertainties - 1] != NAN)
+			else if (inv_ptr->i_u[i].uncertainties.size() > 0
+				&& inv_ptr->i_u[i].uncertainties[(size_t)inv_ptr->i_u[i].uncertainties.size() - 1] != NAN)
 #endif
 			{
-				kit->second.Set_x_ratio_uncertainty(inv_ptr->i_u[i].uncertainties[inv_ptr->i_u[i].count_uncertainties - 1]);
+				kit->second.Set_x_ratio_uncertainty(inv_ptr->i_u[i].uncertainties[inv_ptr->i_u[i].uncertainties.size() - 1]);
 
 				/* use solution-defined uncertainties second */
 			}
@@ -3852,14 +3657,14 @@ check_isotopes(struct inverse *inv_ptr)
 /*
  *  Check phases for necessary isotope data
  */
-	for (j = 0; j < inv_ptr->count_phases; j++)
+	for (j = 0; j < inv_ptr->phases.size(); j++)
 	{
-		for (i = 0; i < inv_ptr->count_isotopes; i++)
+		for (i = 0; i < inv_ptr->isotopes.size(); i++)
 		{
 			primary_ptr = master_bsearch(inv_ptr->isotopes[i].elt_name);
 			isotope_number = inv_ptr->isotopes[i].isotope_number;
 			found_isotope = FALSE;
-			for (k = 0; k < inv_ptr->phases[j].count_isotopes; k++)
+			for (k = 0; k < inv_ptr->phases[j].isotopes.size(); k++)
 			{
 				if (inv_ptr->phases[j].isotopes[k].primary == primary_ptr &&
 					inv_ptr->phases[j].isotopes[k].isotope_number ==
@@ -3904,23 +3709,23 @@ check_isotopes(struct inverse *inv_ptr)
 }
 /* ---------------------------------------------------------------------- */
 int Phreeqc::
-phase_isotope_inequalities(struct inverse *inv_ptr)
+phase_isotope_inequalities(class inverse *inv_ptr)
 /* ---------------------------------------------------------------------- */
 {
-	int i, j, k;
-	int column;
+	size_t column;
 	char token[MAX_LENGTH];
-	if (inv_ptr->count_isotopes <= 0)
+	if (inv_ptr->isotopes.size() <= 0)
 		return OK;
-	for (i = 0; i < inv_ptr->count_phases; i++)
+	for (size_t i = 0; i < inv_ptr->phases.size(); i++)
 	{
-		if (inv_ptr->phases[i].count_isotopes <= 0)
+		if (inv_ptr->phases[i].isotopes.size() == 0)
 			continue;
 
-		for (j = 0; j < inv_ptr->phases[i].count_isotopes; j++)
+		for (size_t j = 0; j < inv_ptr->phases[i].isotopes.size(); j++)
 		{
 			/* find index number */
-			for (k = 0; k < inv_ptr->count_isotopes; k++)
+			size_t k = 0;
+			for (k = 0; k < inv_ptr->isotopes.size(); k++)
 			{
 				if (inv_ptr->phases[i].isotopes[j].elt_name ==
 					inv_ptr->isotopes[k].elt_name
@@ -3930,9 +3735,9 @@ phase_isotope_inequalities(struct inverse *inv_ptr)
 					break;
 				}
 			}
-			if (k >= inv_ptr->count_isotopes)
+			if (k >= inv_ptr->isotopes.size())
 				break;
-			column = col_phase_isotopes + i * inv_ptr->count_isotopes + k;
+			column = col_phase_isotopes + i * inv_ptr->isotopes.size() + k;
 /*
  *   zero column if uncertainty is zero
  */
@@ -3940,7 +3745,7 @@ phase_isotope_inequalities(struct inverse *inv_ptr)
 			{
 				for (k = 0; k < count_rows; k++)
 				{
-					array[k * max_column_count + column] = 0.0;
+					my_array[(size_t)k * max_column_count + (size_t)column] = 0.0;
 				}
 				continue;
 			}
@@ -3948,26 +3753,25 @@ phase_isotope_inequalities(struct inverse *inv_ptr)
 /* 
  *   optimization
  */
-			array[(column - col_epsilon) * max_column_count + column] =
-				SCALE_EPSILON /
-				inv_ptr->phases[i].isotopes[j].ratio_uncertainty;
+			my_array[((size_t)column - (size_t)col_epsilon) * max_column_count + (size_t)column] =
+				SCALE_EPSILON / inv_ptr->phases[i].isotopes[j].ratio_uncertainty;
 /*
  *   two inequalities to account for absolute value
  */
 			/* for phases constrained to precipitate */
 			if (inv_ptr->phases[i].constraint == PRECIPITATE)
 			{
-				array[count_rows * max_column_count + col_phases + i] =
+				my_array[count_rows * max_column_count + (size_t)col_phases + (size_t)i] =
 					inv_ptr->phases[i].isotopes[j].ratio_uncertainty;
-				array[count_rows * max_column_count + column] = 1.0;
+				my_array[count_rows * max_column_count + (size_t)column] = 1.0;
 				sprintf(token, "%s %s", inv_ptr->phases[i].phase->name,
 						"iso pos");
 				row_name[count_rows] = string_hsave(token);
 				count_rows++;
 
-				array[count_rows * max_column_count + col_phases + i] =
+				my_array[count_rows * max_column_count + (size_t)col_phases + (size_t)i] =
 					inv_ptr->phases[i].isotopes[j].ratio_uncertainty;
-				array[count_rows * max_column_count + column] = -1.0;
+				my_array[count_rows * max_column_count + (size_t)column] = -1.0;
 				sprintf(token, "%s %s", inv_ptr->phases[i].phase->name,
 						"iso neg");
 				row_name[count_rows] = string_hsave(token);
@@ -3977,17 +3781,17 @@ phase_isotope_inequalities(struct inverse *inv_ptr)
 			}
 			else if (inv_ptr->phases[i].constraint == DISSOLVE)
 			{
-				array[count_rows * max_column_count + col_phases + i] =
+				my_array[count_rows * max_column_count + (size_t)col_phases + (size_t)i] =
 					-inv_ptr->phases[i].isotopes[j].ratio_uncertainty;
-				array[count_rows * max_column_count + column] = -1.0;
+				my_array[count_rows * max_column_count + (size_t)column] = -1.0;
 				sprintf(token, "%s %s", inv_ptr->phases[i].phase->name,
 						"iso pos");
 				row_name[count_rows] = string_hsave(token);
 				count_rows++;
 
-				array[count_rows * max_column_count + col_phases + i] =
+				my_array[count_rows * max_column_count + (size_t)col_phases + (size_t)i] =
 					-inv_ptr->phases[i].isotopes[j].ratio_uncertainty;
-				array[count_rows * max_column_count + column] = 1.0;
+				my_array[count_rows * max_column_count + (size_t)column] = 1.0;
 				sprintf(token, "%s %s", inv_ptr->phases[i].phase->name,
 						"iso neg");
 				row_name[count_rows] = string_hsave(token);
@@ -4012,7 +3816,7 @@ phase_isotope_inequalities(struct inverse *inv_ptr)
 
 /* ---------------------------------------------------------------------- */
 int Phreeqc::
-write_optimize_names(struct inverse *inv_ptr)
+write_optimize_names(class inverse *inv_ptr)
 /* ---------------------------------------------------------------------- */
 {
 	int i, j, row;
@@ -4021,7 +3825,7 @@ write_optimize_names(struct inverse *inv_ptr)
 /*
  *   epsilons for analytical data
  */
-	for (j = 0; j < inv_ptr->count_elts; j++)
+	for (j = 0; j < inv_ptr->elts.size(); j++)
 	{
 		for (i = 0; i < inv_ptr->count_solns; i++)
 		{
@@ -4054,7 +3858,7 @@ write_optimize_names(struct inverse *inv_ptr)
  */
 	for (i = 0; i < inv_ptr->count_solns; i++)
 	{
-		for (j = 0; j < inv_ptr->count_isotope_unknowns; j++)
+		for (j = 0; j < inv_ptr->isotope_unknowns.size(); j++)
 		{
 			sprintf(token, "%s %d%s %d", "optimize",
 					(int) inv_ptr->isotope_unknowns[j].isotope_number,
@@ -4067,9 +3871,9 @@ write_optimize_names(struct inverse *inv_ptr)
  *   phase isotopes
  */
 
-	for (i = 0; i < inv_ptr->count_phases; i++)
+	for (i = 0; i < inv_ptr->phases.size(); i++)
 	{
-		for (j = 0; j < inv_ptr->count_isotopes; j++)
+		for (j = 0; j < inv_ptr->isotopes.size(); j++)
 		{
 			sprintf(token, "%s %s %d%s", "optimize",
 					inv_ptr->phases[i].phase->name,
@@ -4084,12 +3888,11 @@ write_optimize_names(struct inverse *inv_ptr)
 
 /* ---------------------------------------------------------------------- */
 void Phreeqc::
-dump_netpath(struct inverse *inverse_ptr)
+dump_netpath(class inverse *inverse_ptr)
 /* ---------------------------------------------------------------------- */
 {
-	int j;
 	std::string string;
-	char *ptr;
+	//const char* cptr;
 
 	if (inverse_ptr->netpath == NULL)
 		return;
@@ -4121,21 +3924,16 @@ dump_netpath(struct inverse *inverse_ptr)
 	{
 		if (it->second.Get_n_user() < 0)
 			continue;
-
-		/* flags and description */
-		char * description = string_duplicate(it->second.Get_description().c_str());
-		ptr = description;
-		j = copy_token(string, &ptr);
-		if (j != EMPTY)
+		if (it->second.Get_description().size() > 0)
 		{
-			string = sformatf("%s", description);
+			string = it->second.Get_description();
 		}
 		else
 		{
 			string = sformatf("Solution %d", it->second.Get_n_user());
 		}
 		fprintf(netpath_file, "4020%s\n", string.c_str());
-		description = (char *) free_check_null(description);
+		//description = (char *) free_check_null(description);
 		/* lat/lon */
 		fprintf(netpath_file,
 				"                                                           # Lat/lon\n");
@@ -4432,7 +4230,7 @@ print_total_multi(FILE * l_netpath_file, cxxSolution *solution_ptr,
 }
 /* ---------------------------------------------------------------------- */
 int Phreeqc::
-dump_netpath_pat(struct inverse *inv_ptr)
+dump_netpath_pat(class inverse *inv_ptr)
 /* ---------------------------------------------------------------------- */
 {
 /*
@@ -4440,34 +4238,32 @@ dump_netpath_pat(struct inverse *inv_ptr)
  */
 	int i, j, k;
 	cxxSolution *solution_ptr, *solution_ptr_orig;
-	struct master *master_ptr;
+	class master *master_ptr;
 	LDBLE d1, d2, d3;
-	char *ptr;
 	LDBLE sum, sum1, sum_iso, d;
-	LDBLE *array_save, *l_delta_save;
-	int count_unknowns_save, max_row_count_save, max_column_count_save, temp,
-		count_current_solutions, temp_punch;
+	std::vector<double> array_save, l_delta_save;
+	size_t count_unknowns_save, max_row_count_save,
+		max_column_count_save, count_current_solutions;
+	int temp, temp_punch;
 	int solnmap[10][2];
-	struct isotope *isotope_ptr;
 	FILE *model_file;
-	struct elt_list *next_elt;
-	int exch, column;
+	const class elt_list *next_elt;
+	int exch;
+	size_t column;
 	LDBLE f;
-	struct rxn_token *rxn_ptr;
+	class rxn_token *rxn_ptr;
 /*
  *   print solution data, epsilons, and revised data
  */
 	if (inv_ptr->pat == NULL)
 		return (OK);
 
-	array_save = array;
+	array_save = my_array;
 	l_delta_save = delta;
 	count_unknowns_save = count_unknowns;
 	max_row_count_save = max_row_count;
 	max_column_count_save = max_column_count;
 
-	array = NULL;
-	delta = NULL;
 	count_unknowns = 0;
 	max_row_count = 0;
 	max_column_count = 0;
@@ -4505,7 +4301,7 @@ dump_netpath_pat(struct inverse *inv_ptr)
 		/*master_alk->total = solution_ptr->total_alkalinity; */
 
 		/* update total in master */
-		for (j = 0; j < inv_ptr->count_elts; j++)
+		for (j = 0; j < inv_ptr->elts.size(); j++)
 		{
 			if (inv_ptr->elts[j].master->s == s_eminus)
 				continue;
@@ -4527,10 +4323,10 @@ dump_netpath_pat(struct inverse *inv_ptr)
 		solution_ptr->Set_totals(nd);
 
 		/* update isotopes in solution */
-		if (inv_ptr->count_isotopes > 0)
+		if (inv_ptr->isotopes.size() > 0)
 		{
 			/* adjustments to solution isotope composition */
-			for (j = 0; j < inv_ptr->count_isotope_unknowns; j++)
+			for (j = 0; j < inv_ptr->isotope_unknowns.size(); j++)
 			{
 				std::map < std::string, cxxSolutionIsotope >::iterator kit = solution_ptr->Get_isotopes().begin();
 				for ( ; kit != solution_ptr->Get_isotopes().end(); kit++)
@@ -4542,7 +4338,7 @@ dump_netpath_pat(struct inverse *inv_ptr)
 						continue;
 					d1 = kit->second.Get_ratio();
 					d2 = inv_delta1[col_isotopes +
-								i * inv_ptr->count_isotope_unknowns +
+								i * inv_ptr->isotope_unknowns.size() +
 								j] / inv_delta1[i];
 					d3 = d1 + d2;
 					kit->second.Set_ratio(d3);
@@ -4563,10 +4359,8 @@ dump_netpath_pat(struct inverse *inv_ptr)
 		solution_ptr = Utilities::Rxn_find(Rxn_solution_map, -7);
 
 		/* Header */
-		char * description = string_duplicate(solution_ptr_orig->Get_description().c_str());
-		ptr = description;
 		std::string string;
-		if (copy_token(string, &ptr) != EMPTY)
+		if (solution_ptr_orig->Get_description().size() > 0)
 		{
 			fprintf(netpath_file, "%d. %s\n", count_inverse_models,
 					solution_ptr_orig->Get_description().c_str());
@@ -4576,7 +4370,6 @@ dump_netpath_pat(struct inverse *inv_ptr)
 			fprintf(netpath_file, "%d. Solution %d\n", count_inverse_models,
 					solution_ptr_orig->Get_n_user());
 		}
-		description = (char *) free_check_null(description);
 
 		/* bookkeeping */
 		count_pat_solutions++;
@@ -4905,10 +4698,7 @@ dump_netpath_pat(struct inverse *inv_ptr)
 		fprintf(netpath_file, "%14d     # Well number\n",
 				count_pat_solutions);
 	}
-	//free_model_allocs();
-	array = (LDBLE *) free_check_null(array);
-	delta = (LDBLE *) free_check_null(delta);
-	array = array_save;
+	my_array = array_save;
 	delta = l_delta_save;
 	count_unknowns = count_unknowns_save;
 	max_row_count = max_row_count_save;
@@ -4948,11 +4738,11 @@ dump_netpath_pat(struct inverse *inv_ptr)
  * Write elements
  */
 	xsolution_zero();
-	for (j = 0; j < count_master; j++)
+	for (j = 0; j < (int)master.size(); j++)
 	{
 		master[j]->in = FALSE;
 	}
-	for (j = 0; j < inv_ptr->count_elts; j++)
+	for (j = 0; j < inv_ptr->elts.size(); j++)
 	{
 		master_ptr = inv_ptr->elts[j].master;
 		master_ptr = master_ptr->elt->primary;
@@ -4968,7 +4758,7 @@ dump_netpath_pat(struct inverse *inv_ptr)
 			continue;
 		master_ptr->in = TRUE;
 	}
-	for (j = 0; j < count_master; j++)
+	for (j = 0; j < (int)master.size(); j++)
 	{
 		if (master[j]->in == TRUE)
 		{
@@ -4981,7 +4771,7 @@ dump_netpath_pat(struct inverse *inv_ptr)
 /*
  * Add isotope mole balance
  */
-	for (j = 0; j < inv_ptr->count_isotopes; j++)
+	for (j = 0; j < inv_ptr->isotopes.size(); j++)
 	{
 		string = sformatf("%d%s", (int) inv_ptr->isotopes[j].isotope_number,
 				inv_ptr->isotopes[j].elt_name);
@@ -5009,9 +4799,9 @@ dump_netpath_pat(struct inverse *inv_ptr)
 /*
  * Write phase information
  */
-	for (i = 0; i < inv_ptr->count_phases; i++)
+	for (size_t i = 0; i < inv_ptr->phases.size(); i++)
 	{
-		j = col_phases + i;
+		size_t j = col_phases + i;
 		/* skip if not in model */
 /*    if (equal (inv_delta1[j], 0.0, toler) == TRUE) continue;*/
 
@@ -5022,7 +4812,7 @@ dump_netpath_pat(struct inverse *inv_ptr)
  * Determine if exchange reaction
  */
 		exch = FALSE;
-		for (next_elt = inv_ptr->phases[i].phase->next_elt;
+		for (next_elt = &inv_ptr->phases[i].phase->next_elt[0];
 			 next_elt->elt != NULL; next_elt++)
 		{
 			if (strcmp(next_elt->elt->name, "X") == 0)
@@ -5075,7 +4865,7 @@ dump_netpath_pat(struct inverse *inv_ptr)
 /*
  *  Write stoichiometry
  */
-		for (next_elt = inv_ptr->phases[i].phase->next_elt;
+		for (next_elt = &inv_ptr->phases[i].phase->next_elt[0];
 			 next_elt->elt != NULL; next_elt++)
 		{
 			f = 1.0;
@@ -5106,7 +4896,7 @@ dump_netpath_pat(struct inverse *inv_ptr)
  */
 		std::string token;
 		sum = 0;
-		for (rxn_ptr = inv_ptr->phases[i].phase->rxn_s->token + 1;
+		for (rxn_ptr = &inv_ptr->phases[i].phase->rxn_s.token[0] + 1;
 			 rxn_ptr->s != NULL; rxn_ptr++)
 		{
 			if (rxn_ptr->s == s_hplus)
@@ -5136,7 +4926,7 @@ dump_netpath_pat(struct inverse *inv_ptr)
 				std::string::iterator e = string.end();
 				CParser::copy_token(token, b, e);
 				CParser::copy_token(string1, b, e);
-				sscanf(string1.c_str(), SCANFORMAT, &f);
+				(void)sscanf(string1.c_str(), SCANFORMAT, &f);
 				sum += f * rxn_ptr->coef;
 			}
 		}
@@ -5146,30 +4936,30 @@ dump_netpath_pat(struct inverse *inv_ptr)
  * Add isotopes
  */
 
-		for (k = 0; k < inv_ptr->phases[i].count_isotopes; k++)
+		for (k = 0; k < inv_ptr->phases[i].isotopes.size(); k++)
 		{
-			isotope_ptr = inv_ptr->phases[i].isotopes;
-			d1 = isotope_ptr[k].ratio;
-			for (j = 0; j < inv_ptr->count_isotopes; j++)
+			std::vector<class isotope>& isotope_ref = inv_ptr->phases[i].isotopes;
+			d1 = isotope_ref[k].ratio;
+			for (j = 0; j < inv_ptr->isotopes.size(); j++)
 			{
-				if ((inv_ptr->isotopes[j].elt_name != isotope_ptr[k].elt_name)
+				if ((inv_ptr->isotopes[j].elt_name != isotope_ref[k].elt_name)
 					|| (inv_ptr->isotopes[j].isotope_number !=
-						isotope_ptr[k].isotope_number))
+						isotope_ref[k].isotope_number))
 					continue;
 				break;
 			}
 			d2 = 0.0;
-			if (j < inv_ptr->count_isotopes)
+			if (j < inv_ptr->isotopes.size())
 			{
-				column = col_phase_isotopes + i * inv_ptr->count_isotopes + j;
+				column = col_phase_isotopes + i * inv_ptr->isotopes.size() + j;
 				if (inv_delta1[col_phases + i] != 0.0)
 				{
 					d2 = inv_delta1[column] / inv_delta1[col_phases + i];
 				}
 			}
 			d3 = d1 + d2;
-			string = sformatf("%d%s", (int) isotope_ptr[k].isotope_number,
-					isotope_ptr[k].elt_name);
+			string = sformatf("%d%s", (int)isotope_ref[k].isotope_number,
+				isotope_ref[k].elt_name);
 			if (strcmp(string.c_str(), "13C") == 0)
 				fprintf(model_file, " %-2s%12.7f", "I1", (double) d3);
 			if (strcmp(string.c_str(), "14C") == 0)
@@ -5215,7 +5005,7 @@ dump_netpath_pat(struct inverse *inv_ptr)
 	/*fprintf(model_file,"%2d", i); */ /* not written, 1, mixing, number of mixing wells -1 */
 	fprintf(model_file, "%2d", 3);	/* 2, exchange */
 	i = 0;
-	if (inv_ptr->count_isotopes > 0)
+	if (inv_ptr->isotopes.size() > 0)
 		i = 1;
 	fprintf(model_file, "%2d", i);	/* 3, Rayleigh */
 	fprintf(model_file, "%2d", 1);	/* 4, A0 model */
diff --git a/isotopes.cpp b/isotopes.cpp
index 4ced82a5..68570473 100644
--- a/isotopes.cpp
+++ b/isotopes.cpp
@@ -2,6 +2,13 @@
 #include "phqalloc.h"
 #include "Solution.h"
 
+#if defined(PHREEQCI_GUI)
+#ifdef _DEBUG
+#define new DEBUG_NEW
+#undef THIS_FILE
+static char THIS_FILE[] = __FILE__;
+#endif
+#endif
 
 /* ---------------------------------------------------------------------- */
 int Phreeqc::
@@ -23,12 +30,12 @@ read_isotopes(void)
  */
 
 	int l;
-	struct master_isotope *master_isotope_ptr;
+	class master_isotope *master_isotope_ptr;
 	char token[MAX_LENGTH];
-	struct element *elt_ptr;
+	class element *elt_ptr;
 
 	int return_value, opt, opt_save;
-	char *next_char;
+	const char* next_char;
 	const char *opt_list[] = {
 		"isotope",				/* 0 */
 		"total_is_major"		/* 1 */
@@ -106,7 +113,7 @@ read_isotopes(void)
 				input_error++;
 				break;
 			}
-			sscanf(token, SCANFORMAT, &(master_isotope_ptr->standard));
+			(void)sscanf(token, SCANFORMAT, &(master_isotope_ptr->standard));
 			opt_save = OPTION_DEFAULT;
 			break;
 		case 1:				/* total_is_major_isotope */
@@ -160,25 +167,16 @@ read_calculate_values(void)
  *         ERROR   if error occurred reading data
  *
  */
-	char *ptr;
-	int l, length, line_length;
+	int l;
 	int return_value, opt, opt_save;
 	char token[MAX_LENGTH];
-	struct calculate_value *calculate_value_ptr;
-	char *description;
-	int n_user, n_user_end;
-	char *next_char;
+	class calculate_value *calculate_value_ptr;
+	const char* next_char;
 	const char *opt_list[] = {
 		"start",				/* 0 */
 		"end"					/* 1 */
 	};
 	int count_opt_list = 2;
-/*
- *   Read advection number (not currently used)
- */
-	ptr = line;
-	read_number_description(ptr, &n_user, &n_user_end, &description);
-	description = (char *) free_check_null(description);
 	opt_save = OPTION_DEFAULT;
 /*
  *   Read lines
@@ -226,37 +224,19 @@ read_calculate_values(void)
 			}
 			calculate_value_ptr = calculate_value_store(token, TRUE);
 			calculate_value_ptr->new_def = TRUE;
-			calculate_value_ptr->commands =
-				(char *) PHRQ_malloc(sizeof(char));
-			if (calculate_value_ptr->commands == NULL)
-			{
-				malloc_error();
-			}
-			else
-			{
-				calculate_value_ptr->commands[0] = '\0';
-				calculate_value_ptr->linebase = NULL;
-				calculate_value_ptr->varbase = NULL;
-				calculate_value_ptr->loopbase = NULL;
-			}
+			calculate_value_ptr->commands.clear();
+			calculate_value_ptr->linebase = NULL;
+			calculate_value_ptr->varbase = NULL;
+			calculate_value_ptr->loopbase = NULL;
 			opt_save = OPT_1;
 			break;
 
 		case OPT_1:			/* read command */
 			if (calculate_value_ptr)
 			{
-			length = (int) strlen(calculate_value_ptr->commands);
-			line_length = (int) strlen(line);
-			calculate_value_ptr->commands =
-				(char *) PHRQ_realloc(calculate_value_ptr->commands,
-									  (size_t) (length + line_length +
-												2) * sizeof(char));
-			if (calculate_value_ptr->commands == NULL)
-				malloc_error();
-			calculate_value_ptr->commands[length] = ';';
-			calculate_value_ptr->commands[length + 1] = '\0';
-			strcat((calculate_value_ptr->commands), line);
-			opt_save = OPT_1;
+				calculate_value_ptr->commands.append(";\0");
+				calculate_value_ptr->commands.append(line);
+				opt_save = OPT_1;
 			}
 			else
 			{				
@@ -294,24 +274,15 @@ read_isotope_ratios(void)
  *         ERROR   if error occurred reading data
  *
  */
-	char *ptr;
 	int l;
 	int return_value, opt, opt_save;
 	char token[MAX_LENGTH];
-	struct isotope_ratio *isotope_ratio_ptr;
-	char *description;
-	int n_user, n_user_end;
-	char *next_char;
+	class isotope_ratio *isotope_ratio_ptr;
+	const char* next_char;
 	const char *opt_list[] = {
 		"no_options"			/* 0 */
 	};
 	int count_opt_list = 0;
-/*
- *   Read number (not currently used)
- */
-	ptr = line;
-	read_number_description(ptr, &n_user, &n_user_end, &description);
-	description = (char *) free_check_null(description);
 	opt_save = OPTION_DEFAULT;
 /*
  *   Read lines
@@ -393,24 +364,15 @@ read_isotope_alphas(void)
  *         ERROR   if error occurred reading data
  *
  */
-	char *ptr;
 	int l;
 	int return_value, opt, opt_save;
 	char token[MAX_LENGTH];
-	struct isotope_alpha *isotope_alpha_ptr;
-	char *description;
-	int n_user, n_user_end;
-	char *next_char;
+	class isotope_alpha *isotope_alpha_ptr;
+	const char* next_char;
 	const char *opt_list[] = {
 		"no_options"			/* 0 */
 	};
 	int count_opt_list = 0;
-/*
- *   Read number (not currently used)
- */
-	ptr = line;
-	read_number_description(ptr, &n_user, &n_user_end, &description);
-	description = (char *) free_check_null(description);
 	opt_save = OPTION_DEFAULT;
 /*
  *   Read lines
@@ -473,12 +435,12 @@ add_isotopes(cxxSolution &solution_ref)
 /* ---------------------------------------------------------------------- */
 {
 	int i;
-	struct master_isotope *master_isotope_ptr;
+	class master_isotope *master_isotope_ptr;
 	LDBLE total_moles;
 	/*
 	 * zero out isotopes
 	 */
-	for (i = 0; i < count_master_isotope; i++)
+	for (i = 0; i < (int)master_isotope.size(); i++)
 	{
 		master_isotope[i]->moles = 0;
 	}
@@ -513,7 +475,7 @@ add_isotopes(cxxSolution &solution_ref)
 	 * Set isotopes flag
 	 */
 	initial_solution_isotopes = FALSE;
-	for (i = 0; i < count_master_isotope; i++)
+	for (i = 0; i < (int)master_isotope.size(); i++)
 	{
 		if (master_isotope[i]->minor_isotope == TRUE
 			&& master_isotope[i]->moles > 0)
@@ -526,14 +488,14 @@ add_isotopes(cxxSolution &solution_ref)
 
 /* ---------------------------------------------------------------------- */
 int Phreeqc::
-calculate_isotope_moles(struct element *elt_ptr,
+calculate_isotope_moles(class element *elt_ptr,
 						cxxSolution *solution_ptr, LDBLE total_moles)
 /* ---------------------------------------------------------------------- */
 {
 	int i, j, l_iter;
 	int count_isotopes, total_is_major;
-	struct master_isotope *master_isotope_ptr, *master_isotope_ptr1;
-	struct master_isotope list[MAX_ELTS];
+	class master_isotope *master_isotope_ptr, *master_isotope_ptr1;
+	class master_isotope list[MAX_ELTS];
 	LDBLE m_major, tot;
 	/*
 	 *  Get total concentration of elt_ptr
@@ -555,8 +517,9 @@ calculate_isotope_moles(struct element *elt_ptr,
 	master_isotope_ptr = master_isotope_search("H");
 	if ((master_isotope_ptr != NULL) && (master_isotope_ptr->elt == elt_ptr))
 	{
-		memcpy(&(list[count_isotopes]), master_isotope_ptr,
-			   sizeof(struct master_isotope));
+		// memcpy(&(list[count_isotopes]), master_isotope_ptr,
+		// 	   sizeof(class master_isotope));
+		list[count_isotopes] = *master_isotope_ptr;
 		list[count_isotopes].ratio = 1.0;
 		if (list[count_isotopes].minor_isotope == FALSE)
 		{
@@ -567,8 +530,9 @@ calculate_isotope_moles(struct element *elt_ptr,
 	master_isotope_ptr = master_isotope_search("O");
 	if ((master_isotope_ptr != NULL) && (master_isotope_ptr->elt == elt_ptr))
 	{
-		memcpy(&(list[count_isotopes]), master_isotope_ptr,
-			   sizeof(struct master_isotope));
+		// memcpy(&(list[count_isotopes]), master_isotope_ptr,
+		// 	   sizeof(class master_isotope));
+		list[count_isotopes] = *master_isotope_ptr;
 		list[count_isotopes].ratio = 1.0;
 		if (list[count_isotopes].minor_isotope == FALSE)
 		{
@@ -586,8 +550,9 @@ calculate_isotope_moles(struct element *elt_ptr,
 				continue;
 			if (master_isotope_ptr->elt != elt_ptr)
 				continue;
-			memcpy(&(list[count_isotopes]), master_isotope_ptr,
-				sizeof(struct master_isotope));
+			// memcpy(&(list[count_isotopes]), master_isotope_ptr,
+			// 	sizeof(class master_isotope));
+			list[count_isotopes] = *master_isotope_ptr;
 			if (list[count_isotopes].minor_isotope == FALSE)
 			{
 				total_is_major = list[count_isotopes].total_is_major;
@@ -662,14 +627,15 @@ calculate_isotope_moles(struct element *elt_ptr,
 	/*
 	 *  Update master_isotope
 	 */
-	for (j = 0; j < count_master_isotope; j++)
+	for (j = 0; j < (int)master_isotope.size(); j++)
 	{
 		for (i = 0; i < count_isotopes; i++)
 		{
 			if (list[i].name == master_isotope[j]->name)
 			{
-				memcpy(master_isotope[j], &(list[i]),
-					   sizeof(struct master_isotope));
+				// memcpy(master_isotope[j], &(list[i]),
+				// 	   sizeof(class master_isotope));
+				*master_isotope[j] = list[i];
 			}
 		}
 	}
@@ -703,7 +669,7 @@ calculate_isotope_moles(struct element *elt_ptr,
 
 /* ---------------------------------------------------------------------- */
 int Phreeqc::
-from_permil(struct master_isotope *master_isotope_ptr, LDBLE major_total)
+from_permil(class master_isotope *master_isotope_ptr, LDBLE major_total)
 /* ---------------------------------------------------------------------- */
 {
 	LDBLE r;
@@ -716,7 +682,7 @@ from_permil(struct master_isotope *master_isotope_ptr, LDBLE major_total)
 
 /* ---------------------------------------------------------------------- */
 int Phreeqc::
-from_pct(struct master_isotope *master_isotope_ptr, LDBLE total_moles)
+from_pct(class master_isotope *master_isotope_ptr, LDBLE total_moles)
 /* ---------------------------------------------------------------------- */
 {
 	master_isotope_ptr->moles =
@@ -727,7 +693,7 @@ from_pct(struct master_isotope *master_isotope_ptr, LDBLE total_moles)
 
 /* ---------------------------------------------------------------------- */
 int Phreeqc::
-from_tu(struct master_isotope *master_isotope_ptr)
+from_tu(class master_isotope *master_isotope_ptr)
 /* ---------------------------------------------------------------------- */
 {
 	master_isotope_ptr->moles =
@@ -738,7 +704,7 @@ from_tu(struct master_isotope *master_isotope_ptr)
 
 /* ---------------------------------------------------------------------- */
 int Phreeqc::
-from_pcil(struct master_isotope *master_isotope_ptr)
+from_pcil(class master_isotope *master_isotope_ptr)
 /* ---------------------------------------------------------------------- */
 {
 	master_isotope_ptr->moles =
@@ -770,12 +736,12 @@ print_initial_solution_isotopes(void)
 	print_centered("Isotopes");
 	output_msg(sformatf( "%10s\t%12s\t%12s\t%12s\t%12s\n\n", "Isotope",
 			   "Molality", "Moles", "Ratio", "Units"));
-	for (i = 0; i < count_master_isotope; i++)
+	for (i = 0; i < (int)master_isotope.size(); i++)
 	{
 		if (master_isotope[i]->minor_isotope == FALSE)
 		{
 			print_isotope = FALSE;
-			for (j = 0; j < count_master_isotope; j++)
+			for (j = 0; j < (int)master_isotope.size(); j++)
 			{
 				if ((master_isotope[j]->elt == master_isotope[i]->elt) &&
 					(master_isotope[j]->minor_isotope == TRUE) &&
@@ -794,7 +760,7 @@ print_initial_solution_isotopes(void)
 					   master_isotope[i]->name,
 					   (double) (master_isotope[i]->moles / mass_water_aq_x),
 					   (double) master_isotope[i]->moles));
-			for (j = 0; j < count_master_isotope; j++)
+			for (j = 0; j < (int)master_isotope.size(); j++)
 			{
 				if (i == j)
 					continue;
@@ -827,8 +793,8 @@ punch_isotopes(void)
  */
 	//int i;
 	LDBLE iso;
-	struct isotope_ratio *isotope_ratio_ptr;
-	struct master_isotope *master_isotope_ptr;
+	class isotope_ratio *isotope_ratio_ptr;
+	class master_isotope *master_isotope_ptr;
 
 	//if (punch.in == FALSE || punch.isotopes == FALSE)
 	//	return (OK);
@@ -887,16 +853,12 @@ punch_calculate_values(void)
  */
 	//int i;
 	LDBLE result;
-	struct calculate_value *calculate_value_ptr;
+	class calculate_value *calculate_value_ptr;
 	char l_command[] = "run";
 
 	if (current_selected_output->Get_calculate_values().size() == 0)
 		return OK;
-	//if (punch.in == FALSE || punch.calculate_values == FALSE)
-	//	return (OK);
-	//if (punch.count_calculate_values == 0)
-	//	return (OK);
-	//for (i = 0; i < punch.count_calculate_values; i++)
+
 	for (size_t i = 0; i < current_selected_output->Get_calculate_values().size(); i++)
 	{
 		result = MISSING;
@@ -919,7 +881,7 @@ punch_calculate_values(void)
 			if (calculate_value_ptr->new_def == TRUE)
 			{
 				if (basic_compile
-					(calculate_value_ptr->commands, &calculate_value_ptr->linebase,
+					(calculate_value_ptr->commands.c_str(), &calculate_value_ptr->linebase,
 					&calculate_value_ptr->varbase,
 					&calculate_value_ptr->loopbase) != 0)
 				{
@@ -982,8 +944,8 @@ print_isotope_ratios(void)
  */
 	int i, j;
 	int print_isotope;
-	struct master *master_ptr;
-	struct master_isotope *master_isotope_ptr;
+	class master *master_ptr;
+	class master_isotope *master_isotope_ptr;
 	char token[MAX_LENGTH];
 
 
@@ -995,7 +957,7 @@ print_isotope_ratios(void)
  *   Print heading
  */
 	print_isotope = FALSE;
-	for (i = 0; i < count_master_isotope; i++)
+	for (i = 0; i < (int)master_isotope.size(); i++)
 	{
 		if (master_isotope[i]->minor_isotope == FALSE)
 			continue;
@@ -1015,7 +977,7 @@ print_isotope_ratios(void)
 	output_msg(sformatf( "%25s\t%12s\t%15s\n\n", "Isotope Ratio",
 			   "Ratio", "Input Units"));
 
-	for (j = 0; j < count_isotope_ratio; j++)
+	for (j = 0; j < (int)isotope_ratio.size(); j++)
 	{
 		if (isotope_ratio[j]->ratio == MISSING)
 			continue;
@@ -1045,7 +1007,7 @@ print_isotope_alphas(void)
  */
 	int i, j;
 	int print_isotope;
-	struct master *master_ptr;
+	class master *master_ptr;
 	char token[MAX_LENGTH];
 	LDBLE log_alpha;
 
@@ -1057,7 +1019,7 @@ print_isotope_alphas(void)
  *   Print heading
  */
 	print_isotope = FALSE;
-	for (i = 0; i < count_master_isotope; i++)
+	for (i = 0; i < (int)master_isotope.size(); i++)
 	{
 		if (master_isotope[i]->minor_isotope == FALSE)
 			continue;
@@ -1080,7 +1042,7 @@ print_isotope_alphas(void)
 			   "     Isotope Ratio", "Solution alpha", "Solution",
 			   (double) tc_x));
 
-	for (j = 0; j < count_isotope_alpha; j++)
+	for (j = 0; j < (int)isotope_alpha.size(); j++)
 	{
 		if (isotope_alpha[j]->value == MISSING)
 			continue;
@@ -1122,64 +1084,24 @@ calculate_values(void)
 /* ---------------------------------------------------------------------- */
 {
 	int j;
-	struct calculate_value *calculate_value_ptr;
-	struct isotope_ratio *isotope_ratio_ptr;
-	struct isotope_alpha *isotope_alpha_ptr;
-	struct master_isotope *master_isotope_ptr;
+	class calculate_value *calculate_value_ptr;
+	class isotope_ratio *isotope_ratio_ptr;
+	class isotope_alpha *isotope_alpha_ptr;
+	class master_isotope *master_isotope_ptr;
 	char l_command[] = "run";
 
 
 	/*
 	 * initialize ratios as missing
 	 */
-	for (j = 0; j < count_calculate_value; j++)
+	for (j = 0; j < calculate_value.size(); j++)
 	{
 		calculate_value[j]->calculated = FALSE;
 		calculate_value[j]->value = MISSING;
 	}
-#ifdef SKIP
-	for (j = 0; j < count_calculate_value; j++)
-	{
-		calculate_value_ptr = calculate_value[j];
-		rate_moles = NAN;
-		if (calculate_value_ptr->new_def == TRUE)
-		{
-			if (basic_compile
-				(calculate_value[j]->commands, &calculate_value[j]->linebase,
-				 &calculate_value[j]->varbase,
-				 &calculate_value[j]->loopbase) != 0)
-			{
-				error_string = sformatf(
-						"Fatal Basic error in CALCULATE_VALUES %s.",
-						calculate_value[j]->name);
-				error_msg(error_string, STOP);
-			}
-			calculate_value_ptr->new_def = FALSE;
-		}
-		if (basic_run
-			(l_command, calculate_value[j]->linebase,
-			 calculate_value[j]->varbase, calculate_value[j]->loopbase) != 0)
-		{
-			error_string = sformatf( "Fatal Basic error in calculate_value %s.",
-					calculate_value[j]->name);
-			error_msg(error_string, STOP);
-		}
-		if (rate_moles == NAN)
-		{
-			error_string = sformatf( "Calculated value not SAVEed for %s.",
-					calculate_value[j]->name);
-			error_msg(error_string, STOP);
-		}
-		else
-		{
-			calculate_value[j]->calculated = TRUE;
-			calculate_value[j]->value = rate_moles;
-		}
-	}
-#endif
 	if (pr.isotope_ratios == TRUE)
 	{
-		for (j = 0; j < count_isotope_ratio; j++)
+		for (j = 0; j < (int)isotope_ratio.size(); j++)
 		{
 			isotope_ratio_ptr = isotope_ratio[j];
 			master_isotope_ptr =
@@ -1192,7 +1114,7 @@ calculate_values(void)
 				if (calculate_value_ptr->new_def == TRUE)
 				{
 					if (basic_compile
-						(calculate_value_ptr->commands, &calculate_value_ptr->linebase,
+						(calculate_value_ptr->commands.c_str(), &calculate_value_ptr->linebase,
 						&calculate_value_ptr->varbase,
 						&calculate_value_ptr->loopbase) != 0)
 					{
@@ -1246,7 +1168,7 @@ calculate_values(void)
 	}
 	if (pr.isotope_alphas == TRUE)
 	{
-		for (j = 0; j < count_isotope_alpha; j++)
+		for (j = 0; j < (int)isotope_alpha.size(); j++)
 		{
 			isotope_alpha_ptr = isotope_alpha[j];
 			calculate_value_ptr = calculate_value_search(isotope_alpha_ptr->name);
@@ -1259,7 +1181,7 @@ calculate_values(void)
 				if (calculate_value_ptr->new_def == TRUE)
 				{
 					if (basic_compile
-						(calculate_value_ptr->commands, &calculate_value_ptr->linebase,
+						(calculate_value_ptr->commands.c_str(), &calculate_value_ptr->linebase,
 						&calculate_value_ptr->varbase,
 						&calculate_value_ptr->loopbase) != 0)
 					{
@@ -1306,110 +1228,9 @@ calculate_values(void)
 	}
 	return (OK);
 }
-#ifdef SKIP
-/* ---------------------------------------------------------------------- */
-int Phreeqc::
-calculate_values(void)
-/* ---------------------------------------------------------------------- */
-{
-	int j;
-	struct calculate_value *calculate_value_ptr;
-	struct isotope_ratio *isotope_ratio_ptr;
-	struct isotope_alpha *isotope_alpha_ptr;
-	struct master_isotope *master_isotope_ptr;
-	char l_command[] = "run";
-
-
-	/*
-	 * initialize ratios as missing
-	 */
-	for (j = 0; j < count_calculate_value; j++)
-	{
-		calculate_value[j]->calculated = FALSE;
-		calculate_value[j]->value = MISSING;
-	}
-	for (j = 0; j < count_calculate_value; j++)
-	{
-		calculate_value_ptr = calculate_value[j];
-		rate_moles = NAN;
-		if (calculate_value_ptr->new_def == TRUE)
-		{
-			if (basic_compile
-				(calculate_value[j]->commands, &calculate_value[j]->linebase,
-				 &calculate_value[j]->varbase,
-				 &calculate_value[j]->loopbase) != 0)
-			{
-				error_string = sformatf(
-						"Fatal Basic error in CALCULATE_VALUES %s.",
-						calculate_value[j]->name);
-				error_msg(error_string, STOP);
-			}
-			calculate_value_ptr->new_def = FALSE;
-		}
-		if (basic_run
-			(l_command, calculate_value[j]->linebase,
-			 calculate_value[j]->varbase, calculate_value[j]->loopbase) != 0)
-		{
-			error_string = sformatf( "Fatal Basic error in calculate_value %s.",
-					calculate_value[j]->name);
-			error_msg(error_string, STOP);
-		}
-		if (rate_moles == NAN)
-		{
-			error_string = sformatf( "Calculated value not SAVEed for %s.",
-					calculate_value[j]->name);
-			error_msg(error_string, STOP);
-		}
-		else
-		{
-			calculate_value[j]->calculated = TRUE;
-			calculate_value[j]->value = rate_moles;
-		}
-	}
-	for (j = 0; j < count_isotope_ratio; j++)
-	{
-		isotope_ratio_ptr = isotope_ratio[j];
-		master_isotope_ptr =
-			master_isotope_search(isotope_ratio_ptr->isotope_name);
-		calculate_value_ptr = calculate_value_search(isotope_ratio_ptr->name);
-		/*
-		 *  Calculate converted isotope ratio
-		 */
-		if (calculate_value_ptr->value == MISSING)
-		{
-			isotope_ratio_ptr->ratio = MISSING;
-			isotope_ratio_ptr->converted_ratio = MISSING;
-		}
-		else
-		{
-			isotope_ratio_ptr->ratio = calculate_value_ptr->value;
-			isotope_ratio_ptr->converted_ratio =
-				convert_isotope(master_isotope_ptr,
-								calculate_value_ptr->value);
-		}
-	}
-	for (j = 0; j < count_isotope_alpha; j++)
-	{
-		isotope_alpha_ptr = isotope_alpha[j];
-		calculate_value_ptr = calculate_value_search(isotope_alpha_ptr->name);
-		/*
-		 *  Calculate converted isotope ratio
-		 */
-		if (calculate_value_ptr->value == MISSING)
-		{
-			isotope_alpha_ptr->value = MISSING;
-		}
-		else
-		{
-			isotope_alpha_ptr->value = calculate_value_ptr->value;
-		}
-	}
-	return (OK);
-}
-#endif
 /* ---------------------------------------------------------------------- */
 LDBLE Phreeqc::
-convert_isotope(struct master_isotope * master_isotope_ptr, LDBLE ratio)
+convert_isotope(class master_isotope * master_isotope_ptr, LDBLE ratio)
 /* ---------------------------------------------------------------------- */
 {
 	const char *units;
@@ -1446,16 +1267,16 @@ convert_isotope(struct master_isotope * master_isotope_ptr, LDBLE ratio)
  */
 
 /* ---------------------------------------------------------------------- */
-struct master_isotope * Phreeqc::
+class master_isotope * Phreeqc::
 master_isotope_store(const char *name, int replace_if_found)
 /* ---------------------------------------------------------------------- */
 {
 /*
- *   Function locates the string "name" in the hash table for master_isotope.
+ *   Function locates the string "name" in the map for master_isotope.
  *
  *   Pointer to a master_isotope structure is always returned.
  *
- *   If the string is not found, a new entry is made in the hash table. Pointer to 
+ *   If the string is not found, a new entry is made in the map. Pointer to 
  *      the new structure is returned.
  *   If "name" is found and replace is true, pointers in old master_isotope structure
  *      are freed and replaced with additional input.
@@ -1471,60 +1292,41 @@ master_isotope_store(const char *name, int replace_if_found)
  *      pointer to master_isotope structure "master_isotope" where "name" can be found.
  */
 	int n;
-	struct master_isotope *master_isotope_ptr;
-	ENTRY item, *found_item;
-	char token[MAX_LENGTH];
+	class master_isotope *master_isotope_ptr;
 /*
  *   Search list
  */
-	strcpy(token, name);
-
-	item.key = token;
-	item.data = NULL;
-	found_item = hsearch_multi(master_isotope_hash_table, item, FIND);
-
-	if (found_item != NULL && replace_if_found == FALSE)
+	std::map<std::string, class master_isotope*>::iterator mi_it =
+		master_isotope_map.find(name);
+	if (mi_it != master_isotope_map.end() && replace_if_found == FALSE)
 	{
-		master_isotope_ptr = (struct master_isotope *) (found_item->data);
+		master_isotope_ptr = mi_it->second;
 		return (master_isotope_ptr);
 	}
-	else if (found_item != NULL && replace_if_found == TRUE)
+	else if (mi_it != master_isotope_map.end() && replace_if_found == TRUE)
 	{
-		master_isotope_ptr = (struct master_isotope *) (found_item->data);
+		master_isotope_ptr = mi_it->second;
 		master_isotope_init(master_isotope_ptr);
 	}
 	else
 	{
-		n = count_master_isotope++;
-		/* make sure there is space in s */
-		if (count_master_isotope >= max_master_isotope)
-		{
-			space((void **) ((void *) &master_isotope), count_master_isotope,
-				  &max_master_isotope, sizeof(struct master_isotope *));
-		}
+		n = (int)master_isotope.size();
+		master_isotope.resize((size_t)n + 1);
 		/* Make new master_isotope structure */
 		master_isotope[n] = master_isotope_alloc();
 		master_isotope_ptr = master_isotope[n];
 	}
 	/* set name and z in pointer in master_isotope structure */
-	master_isotope_ptr->name = string_hsave(token);
+	master_isotope_ptr->name = string_hsave(name);
 /*
- *   Update hash table
+ *   Update map
  */
-	item.key = master_isotope_ptr->name;
-	item.data = (void *) master_isotope_ptr;
-	found_item = hsearch_multi(master_isotope_hash_table, item, ENTER);
-	if (found_item == NULL)
-	{
-		error_string = sformatf( "Hash table error in master_isotope_store.");
-		error_msg(error_string, CONTINUE);
-	}
-
+	master_isotope_map[name] = master_isotope_ptr;
 	return (master_isotope_ptr);
 }
 
 /* ---------------------------------------------------------------------- */
-struct master_isotope * Phreeqc::
+class master_isotope * Phreeqc::
 master_isotope_alloc(void)
 /* ---------------------------------------------------------------------- */
 /*
@@ -1533,11 +1335,7 @@ master_isotope_alloc(void)
  *      return: pointer to a master_isotope structure
  */
 {
-	struct master_isotope *master_isotope_ptr;
-	master_isotope_ptr =
-		(struct master_isotope *) PHRQ_malloc(sizeof(struct master_isotope));
-	if (master_isotope_ptr == NULL)
-		malloc_error();
+	class master_isotope *master_isotope_ptr = new class master_isotope;
 /*
  *   set pointers in structure to NULL, variables to zero
  */
@@ -1548,7 +1346,7 @@ master_isotope_alloc(void)
 
 /* ---------------------------------------------------------------------- */
  int Phreeqc::
-master_isotope_init(struct master_isotope *master_isotope_ptr)
+master_isotope_init(class master_isotope *master_isotope_ptr)
 /* ---------------------------------------------------------------------- */
 /*
  *      return: pointer to a master_isotope structure
@@ -1574,12 +1372,12 @@ master_isotope_init(struct master_isotope *master_isotope_ptr)
 }
 
 /* ---------------------------------------------------------------------- */
-struct master_isotope * Phreeqc::
+class master_isotope * Phreeqc::
 master_isotope_search(const char *name)
 /* ---------------------------------------------------------------------- */
 {
 /*
- *   Function locates the string "name" in the hash table for master_isotope.
+ *   Function locates the string "name" in the map for master_isotope.
  *
  *   Arguments:
  *      name    input, character string to be found in "master_isotope".
@@ -1588,21 +1386,15 @@ master_isotope_search(const char *name)
  *      pointer to master_isotope structure "master_isotope" where "name" can be found.
  *      or NULL if not found.
  */
-	struct master_isotope *master_isotope_ptr;
-	ENTRY item, *found_item;
-	char token[MAX_LENGTH];
+	class master_isotope* master_isotope_ptr = NULL;
 /*
  *   Search list
  */
-	strcpy(token, name);
-
-	item.key = token;
-	item.data = NULL;
-	found_item = hsearch_multi(master_isotope_hash_table, item, FIND);
-
-	if (found_item != NULL)
+	std::map<std::string, class master_isotope*>::iterator mi_it =
+		master_isotope_map.find(name);
+	if (mi_it != master_isotope_map.end())
 	{
-		master_isotope_ptr = (struct master_isotope *) (found_item->data);
+		master_isotope_ptr = mi_it->second;
 		return (master_isotope_ptr);
 	}
 	return (NULL);
@@ -1613,16 +1405,16 @@ master_isotope_search(const char *name)
  */
 
 /* ---------------------------------------------------------------------- */
-struct calculate_value * Phreeqc::
-calculate_value_store(const char *name, int replace_if_found)
+class calculate_value * Phreeqc::
+calculate_value_store(const char *name_in, int replace_if_found)
 /* ---------------------------------------------------------------------- */
 {
 /*
- *   Function locates the string "name" in the hash table for calculate_value.
+ *   Function locates the string "name" in the map for calculate_value.
  *
  *   Pointer to a calculate_value structure is always returned.
  *
- *   If the string is not found, a new entry is made in the hash table. Pointer to 
+ *   If the string is not found, a new entry is made in the map. Pointer to 
  *      the new structure is returned.
  *   If "name" is found and replace is true, pointers in old calculate_value structure
  *      are freed and replaced with additional input.
@@ -1637,63 +1429,44 @@ calculate_value_store(const char *name, int replace_if_found)
  *   Returns:
  *      pointer to calculate_value structure "calculate_value" where "name" can be found.
  */
-	int n;
-	struct calculate_value *calculate_value_ptr;
-	char token[MAX_LENGTH];
-	ENTRY item, *found_item;
+	class calculate_value *calculate_value_ptr=NULL;
 /*
  *   Search list
  */
-	strcpy(token, name);
-	str_tolower(token);
-	item.key = token;
-	item.data = NULL;
-	found_item = hsearch_multi(calculate_value_hash_table, item, FIND);
-
-	if (found_item != NULL && replace_if_found == FALSE)
+	std::string name = name_in;
+	str_tolower(name);
+	std::map<std::string, class calculate_value*>::iterator cv_it =
+		calculate_value_map.find(name);
+	if (cv_it != calculate_value_map.end() && replace_if_found == FALSE)
 	{
-		calculate_value_ptr = (struct calculate_value *) (found_item->data);
+		calculate_value_ptr = cv_it->second;
 		return (calculate_value_ptr);
 	}
-	else if (found_item != NULL && replace_if_found == TRUE)
+	else if (cv_it != calculate_value_map.end() && replace_if_found == TRUE)
 	{
-		calculate_value_ptr = (struct calculate_value *) (found_item->data);
+		calculate_value_ptr = cv_it->second;
 		calculate_value_free(calculate_value_ptr);
 		calculate_value_init(calculate_value_ptr);
 	}
 	else
 	{
-		n = count_calculate_value++;
-		/* make sure there is space in s */
-		if (count_calculate_value >= max_calculate_value)
-		{
-			space((void **) ((void *) &calculate_value),
-				  count_calculate_value, &max_calculate_value,
-				  sizeof(struct calculate_value *));
-		}
+		size_t n = calculate_value.size();
+		calculate_value.resize(n+1);
 		/* Make new calculate_value structure */
 		calculate_value[n] = calculate_value_alloc();
 		calculate_value_ptr = calculate_value[n];
 	}
-	/* set name and z in pointer in calculate_value structure */
-	calculate_value_ptr->name = string_hsave(name);
+	/* set name in calculate_value structure */
+	calculate_value_ptr->name = string_hsave(name_in);
 /*
- *   Update hash table
+ *   Update map
  */
-	item.key = string_hsave(token);
-	item.data = (void *) calculate_value_ptr;
-	found_item = hsearch_multi(calculate_value_hash_table, item, ENTER);
-	if (found_item == NULL)
-	{
-		error_string = sformatf( "Hash table error in calculate_value_store.");
-		error_msg(error_string, CONTINUE);
-	}
-
+	calculate_value_map[name] = calculate_value_ptr;
 	return (calculate_value_ptr);
 }
 
 /* ---------------------------------------------------------------------- */
-struct calculate_value * Phreeqc::
+class calculate_value * Phreeqc::
 calculate_value_alloc(void)
 /* ---------------------------------------------------------------------- */
 /*
@@ -1702,12 +1475,8 @@ calculate_value_alloc(void)
  *      return: pointer to a calculate_value structure
  */
 {
-	struct calculate_value *calculate_value_ptr;
-	calculate_value_ptr =
-		(struct calculate_value *)
-		PHRQ_malloc(sizeof(struct calculate_value));
-	if (calculate_value_ptr == NULL)
-		malloc_error();
+	class calculate_value *calculate_value_ptr =
+		new class calculate_value;
 /*
  *   set pointers in structure to NULL, variables to zero
  */
@@ -1718,7 +1487,7 @@ calculate_value_alloc(void)
 
 /* ---------------------------------------------------------------------- */
  int Phreeqc::
-calculate_value_init(struct calculate_value *calculate_value_ptr)
+calculate_value_init(class calculate_value *calculate_value_ptr)
 /* ---------------------------------------------------------------------- */
 /*
  *      return: pointer to a calculate_value structure
@@ -1730,7 +1499,10 @@ calculate_value_init(struct calculate_value *calculate_value_ptr)
 	if (calculate_value_ptr)
 	{
 		calculate_value_ptr->name = NULL;
-		calculate_value_ptr->commands = NULL;
+		calculate_value_ptr->value = 0.0;
+		calculate_value_ptr->commands.clear();
+		calculate_value_ptr->new_def = TRUE;
+		calculate_value_ptr->calculated = FALSE;
 		calculate_value_ptr->linebase = NULL;
 		calculate_value_ptr->varbase = NULL;
 		calculate_value_ptr->loopbase = NULL;
@@ -1740,12 +1512,12 @@ calculate_value_init(struct calculate_value *calculate_value_ptr)
 }
 
 /* ---------------------------------------------------------------------- */
-struct calculate_value * Phreeqc::
-calculate_value_search(const char *name)
+class calculate_value * Phreeqc::
+calculate_value_search(const char *name_in)
 /* ---------------------------------------------------------------------- */
 {
 /*
- *   Function locates the string "name" in the hash table for calculate_value.
+ *   Function locates the string "name" in the map for calculate_value.
  *
  *   Arguments:
  *      name    input, character string to be found in "calculate_value".
@@ -1754,29 +1526,20 @@ calculate_value_search(const char *name)
  *      pointer to calculate_value structure "calculate_value" where "name" can be found.
  *      or NULL if not found.
  */
-	struct calculate_value *calculate_value_ptr;
-	char token[MAX_LENGTH];
-	ENTRY item, *found_item;
-/*
- *   Search list
- */
-	strcpy(token, name);
-	str_tolower(token);
-	item.key = token;
-	item.data = NULL;
-	found_item = hsearch_multi(calculate_value_hash_table, item, FIND);
-
-	if (found_item != NULL)
+	std::string name = name_in;
+	str_tolower(name);
+	std::map<std::string, class calculate_value*>::iterator cv_it =
+		calculate_value_map.find(name);
+	if (cv_it != calculate_value_map.end())
 	{
-		calculate_value_ptr = (struct calculate_value *) (found_item->data);
-		return (calculate_value_ptr);
+		return (cv_it->second);
 	}
 	return (NULL);
 }
 
 /* ---------------------------------------------------------------------- */
 int Phreeqc::
-calculate_value_free(struct calculate_value *calculate_value_ptr)
+calculate_value_free(class calculate_value *calculate_value_ptr)
 /* ---------------------------------------------------------------------- */
 {
 /*
@@ -1788,8 +1551,7 @@ calculate_value_free(struct calculate_value *calculate_value_ptr)
 
 	if (calculate_value_ptr == NULL)
 		return (ERROR);
-	calculate_value_ptr->commands =
-		(char *) free_check_null(calculate_value_ptr->commands);
+	calculate_value_ptr->commands.clear();
 	basic_run(cmd, calculate_value_ptr->linebase,
 			  calculate_value_ptr->varbase, calculate_value_ptr->loopbase);
 	calculate_value_ptr->linebase = NULL;
@@ -1803,16 +1565,16 @@ calculate_value_free(struct calculate_value *calculate_value_ptr)
  */
 
 /* ---------------------------------------------------------------------- */
-struct isotope_ratio * Phreeqc::
-isotope_ratio_store(const char *name, int replace_if_found)
+class isotope_ratio * Phreeqc::
+isotope_ratio_store(const char *name_in, int replace_if_found)
 /* ---------------------------------------------------------------------- */
 {
 /*
- *   Function locates the string "name" in the hash table for isotope_ratio.
+ *   Function locates the string "name" in the map for isotope_ratio.
  *
  *   Pointer to a isotope_ratio structure is always returned.
  *
- *   If the string is not found, a new entry is made in the hash table. Pointer to 
+ *   If the string is not found, a new entry is made in the map. Pointer to 
  *      the new structure is returned.
  *   If "name" is found and replace is true, pointers in old isotope_ratio structure
  *      are freed and replaced with additional input.
@@ -1827,61 +1589,44 @@ isotope_ratio_store(const char *name, int replace_if_found)
  *   Returns:
  *      pointer to isotope_ratio structure "isotope_ratio" where "name" can be found.
  */
-	int n;
-	struct isotope_ratio *isotope_ratio_ptr;
-	char token[MAX_LENGTH];
-	ENTRY item, *found_item;
+	class isotope_ratio *isotope_ratio_ptr;
 /*
  *   Search list
  */
-	strcpy(token, name);
-	str_tolower(token);
-	item.key = token;
-	item.data = NULL;
-	found_item = hsearch_multi(isotope_ratio_hash_table, item, FIND);
+	std::string name = name_in;
+	str_tolower(name);
+	std::map<std::string, class isotope_ratio*>::iterator it =
+		isotope_ratio_map.find(name);
 
-	if (found_item != NULL && replace_if_found == FALSE)
+	if (it != isotope_ratio_map.end() && replace_if_found == FALSE)
 	{
-		isotope_ratio_ptr = (struct isotope_ratio *) (found_item->data);
+		isotope_ratio_ptr = it->second;
 		return (isotope_ratio_ptr);
 	}
-	else if (found_item != NULL && replace_if_found == TRUE)
+	else if (it != isotope_ratio_map.end() && replace_if_found == TRUE)
 	{
-		isotope_ratio_ptr = (struct isotope_ratio *) (found_item->data);
+		isotope_ratio_ptr = it->second;
 		isotope_ratio_init(isotope_ratio_ptr);
 	}
 	else
 	{
-		n = count_isotope_ratio++;
-		/* make sure there is space in s */
-		if (count_isotope_ratio >= max_isotope_ratio)
-		{
-			space((void **) ((void *) &isotope_ratio), count_isotope_ratio,
-				  &max_isotope_ratio, sizeof(struct isotope_ratio *));
-		}
+		size_t n = isotope_ratio.size();
+		isotope_ratio.resize(n + 1);
 		/* Make new isotope_ratio structure */
 		isotope_ratio[n] = isotope_ratio_alloc();
 		isotope_ratio_ptr = isotope_ratio[n];
 	}
 	/* set name and z in pointer in isotope_ratio structure */
-	isotope_ratio_ptr->name = string_hsave(name);
+	isotope_ratio_ptr->name = string_hsave(name_in);
 /*
- *   Update hash table
+ *   Update map
  */
-	item.key = string_hsave(token);
-	item.data = (void *) isotope_ratio_ptr;
-	found_item = hsearch_multi(isotope_ratio_hash_table, item, ENTER);
-	if (found_item == NULL)
-	{
-		error_string = sformatf( "Hash table error in isotope_ratio_store.");
-		error_msg(error_string, CONTINUE);
-	}
-
+	isotope_ratio_map[name] = isotope_ratio_ptr;
 	return (isotope_ratio_ptr);
 }
 
 /* ---------------------------------------------------------------------- */
-struct isotope_ratio * Phreeqc::
+class isotope_ratio * Phreeqc::
 isotope_ratio_alloc(void)
 /* ---------------------------------------------------------------------- */
 /*
@@ -1890,11 +1635,8 @@ isotope_ratio_alloc(void)
  *      return: pointer to a isotope_ratio structure
  */
 {
-	struct isotope_ratio *isotope_ratio_ptr;
-	isotope_ratio_ptr =
-		(struct isotope_ratio *) PHRQ_malloc(sizeof(struct isotope_ratio));
-	if (isotope_ratio_ptr == NULL)
-		malloc_error();
+	class isotope_ratio* isotope_ratio_ptr =
+		new class isotope_ratio;
 /*
  *   set pointers in structure to NULL, variables to zero
  */
@@ -1905,7 +1647,7 @@ isotope_ratio_alloc(void)
 
 /* ---------------------------------------------------------------------- */
  int Phreeqc::
-isotope_ratio_init(struct isotope_ratio *isotope_ratio_ptr)
+isotope_ratio_init(class isotope_ratio *isotope_ratio_ptr)
 /* ---------------------------------------------------------------------- */
 /*
  *      return: pointer to a isotope_ratio structure
@@ -1926,12 +1668,12 @@ isotope_ratio_init(struct isotope_ratio *isotope_ratio_ptr)
 }
 
 /* ---------------------------------------------------------------------- */
-struct isotope_ratio * Phreeqc::
-isotope_ratio_search(const char *name)
+class isotope_ratio * Phreeqc::
+isotope_ratio_search(const char *name_in)
 /* ---------------------------------------------------------------------- */
 {
 /*
- *   Function locates the string "name" in the hash table for isotope_ratio.
+ *   Function locates the string "name" in the map for isotope_ratio.
  *
  *   Arguments:
  *      name    input, character string to be found in "isotope_ratio".
@@ -1940,22 +1682,14 @@ isotope_ratio_search(const char *name)
  *      pointer to isotope_ratio structure "isotope_ratio" where "name" can be found.
  *      or NULL if not found.
  */
-	struct isotope_ratio *isotope_ratio_ptr;
-	char token[MAX_LENGTH];
-	ENTRY item, *found_item;
-/*
- *   Search list
- */
-	strcpy(token, name);
-	str_tolower(token);
-	item.key = token;
-	item.data = NULL;
-	found_item = hsearch_multi(isotope_ratio_hash_table, item, FIND);
+	std::string name = name_in;
+	str_tolower(name);
+	std::map<std::string, class isotope_ratio*>::iterator it =
+		isotope_ratio_map.find(name);
 
-	if (found_item != NULL)
+	if (it != isotope_ratio_map.end())
 	{
-		isotope_ratio_ptr = (struct isotope_ratio *) (found_item->data);
-		return (isotope_ratio_ptr);
+		return (it->second);
 	}
 	return (NULL);
 }
@@ -1965,16 +1699,16 @@ isotope_ratio_search(const char *name)
  */
 
 /* ---------------------------------------------------------------------- */
-struct isotope_alpha * Phreeqc::
-isotope_alpha_store(const char *name, int replace_if_found)
+class isotope_alpha * Phreeqc::
+isotope_alpha_store(const char *name_in, int replace_if_found)
 /* ---------------------------------------------------------------------- */
 {
 /*
- *   Function locates the string "name" in the hash table for isotope_alpha.
+ *   Function locates the string "name" in the map for isotope_alpha.
  *
  *   Pointer to a isotope_alpha structure is always returned.
  *
- *   If the string is not found, a new entry is made in the hash table. Pointer to 
+ *   If the string is not found, a new entry is made in the map. Pointer to 
  *      the new structure is returned.
  *   If "name" is found and replace is true, pointers in old isotope_alpha structure
  *      are freed and replaced with additional input.
@@ -1989,61 +1723,40 @@ isotope_alpha_store(const char *name, int replace_if_found)
  *   Returns:
  *      pointer to isotope_alpha structure "isotope_alpha" where "name" can be found.
  */
-	int n;
-	struct isotope_alpha *isotope_alpha_ptr;
-	char token[MAX_LENGTH];
-	ENTRY item, *found_item;
-/*
- *   Search list
- */
-	strcpy(token, name);
-	str_tolower(token);
-	item.key = token;
-	item.data = NULL;
-	found_item = hsearch_multi(isotope_alpha_hash_table, item, FIND);
+	class isotope_alpha *isotope_alpha_ptr;
+	std::string name = name_in;
+	str_tolower(name);
+	std::map<std::string, class isotope_alpha*>::iterator it =
+		isotope_alpha_map.find(name);
 
-	if (found_item != NULL && replace_if_found == FALSE)
+	if (it != isotope_alpha_map.end() && replace_if_found == FALSE)
 	{
-		isotope_alpha_ptr = (struct isotope_alpha *) (found_item->data);
-		return (isotope_alpha_ptr);
+		return (it->second);
 	}
-	else if (found_item != NULL && replace_if_found == TRUE)
+	else if (it != isotope_alpha_map.end() && replace_if_found == TRUE)
 	{
-		isotope_alpha_ptr = (struct isotope_alpha *) (found_item->data);
+		isotope_alpha_ptr = it->second;
 		isotope_alpha_init(isotope_alpha_ptr);
 	}
 	else
 	{
-		n = count_isotope_alpha++;
-		/* make sure there is space in s */
-		if (count_isotope_alpha >= max_isotope_alpha)
-		{
-			space((void **) ((void *) &isotope_alpha), count_isotope_alpha,
-				  &max_isotope_alpha, sizeof(struct isotope_alpha *));
-		}
+		size_t n = isotope_alpha.size();
+		isotope_alpha.resize(n + 1);
 		/* Make new isotope_alpha structure */
 		isotope_alpha[n] = isotope_alpha_alloc();
 		isotope_alpha_ptr = isotope_alpha[n];
 	}
 	/* set name and z in pointer in isotope_alpha structure */
-	isotope_alpha_ptr->name = string_hsave(name);
+	isotope_alpha_ptr->name = string_hsave(name_in);
 /*
- *   Update hash table
+ *   Update map
  */
-	item.key = string_hsave(token);
-	item.data = (void *) isotope_alpha_ptr;
-	found_item = hsearch_multi(isotope_alpha_hash_table, item, ENTER);
-	if (found_item == NULL)
-	{
-		error_string = sformatf( "Hash table error in isotope_alpha_store.");
-		error_msg(error_string, CONTINUE);
-	}
-
+	isotope_alpha_map[name] = isotope_alpha_ptr;
 	return (isotope_alpha_ptr);
 }
 
 /* ---------------------------------------------------------------------- */
-struct isotope_alpha * Phreeqc::
+class isotope_alpha * Phreeqc::
 isotope_alpha_alloc(void)
 /* ---------------------------------------------------------------------- */
 /*
@@ -2052,11 +1765,8 @@ isotope_alpha_alloc(void)
  *      return: pointer to a isotope_alpha structure
  */
 {
-	struct isotope_alpha *isotope_alpha_ptr;
-	isotope_alpha_ptr =
-		(struct isotope_alpha *) PHRQ_malloc(sizeof(struct isotope_alpha));
-	if (isotope_alpha_ptr == NULL)
-		malloc_error();
+	class isotope_alpha* isotope_alpha_ptr =
+		new class isotope_alpha;
 /*
  *   set pointers in structure to NULL, variables to zero
  */
@@ -2067,7 +1777,7 @@ isotope_alpha_alloc(void)
 
 /* ---------------------------------------------------------------------- */
  int Phreeqc::
-isotope_alpha_init(struct isotope_alpha *isotope_alpha_ptr)
+isotope_alpha_init(class isotope_alpha *isotope_alpha_ptr)
 /* ---------------------------------------------------------------------- */
 /*
  *      return: pointer to a isotope_alpha structure
@@ -2087,12 +1797,12 @@ isotope_alpha_init(struct isotope_alpha *isotope_alpha_ptr)
 }
 
 /* ---------------------------------------------------------------------- */
-struct isotope_alpha * Phreeqc::
-isotope_alpha_search(const char *name)
+class isotope_alpha * Phreeqc::
+isotope_alpha_search(const char *name_in)
 /* ---------------------------------------------------------------------- */
 {
 /*
- *   Function locates the string "name" in the hash table for isotope_alpha.
+ *   Function locates the string "name" in the map for isotope_alpha.
  *
  *   Arguments:
  *      name    input, character string to be found in "isotope_alpha".
@@ -2101,22 +1811,14 @@ isotope_alpha_search(const char *name)
  *      pointer to isotope_alpha structure "isotope_alpha" where "name" can be found.
  *      or NULL if not found.
  */
-	struct isotope_alpha *isotope_alpha_ptr;
-	char token[MAX_LENGTH];
-	ENTRY item, *found_item;
-/*
- *   Search list
- */
-	strcpy(token, name);
-	str_tolower(token);
-	item.key = token;
-	item.data = NULL;
-	found_item = hsearch_multi(isotope_alpha_hash_table, item, FIND);
+	std::string name = name_in;
+	str_tolower(name);
+	std::map<std::string, class isotope_alpha*>::iterator it =
+		isotope_alpha_map.find(name);
 
-	if (found_item != NULL)
+	if (it != isotope_alpha_map.end())
 	{
-		isotope_alpha_ptr = (struct isotope_alpha *) (found_item->data);
-		return (isotope_alpha_ptr);
+		return (it->second);
 	}
 	return (NULL);
 }
diff --git a/kinetics.cpp b/kinetics.cpp
index 9b50c43e..27ce4bdc 100644
--- a/kinetics.cpp
+++ b/kinetics.cpp
@@ -39,6 +39,15 @@
 
 #define MAX_DIVIDE 2
 #define KINETICS_TOL 1e-8;
+
+#if defined(PHREEQCI_GUI)
+#ifdef _DEBUG
+#define new DEBUG_NEW
+#undef THIS_FILE
+static char THIS_FILE[] = __FILE__;
+#endif
+#endif
+
 /* ---------------------------------------------------------------------- */
 int Phreeqc::
 calc_kinetic_reaction(cxxKinetics *kinetics_ptr, LDBLE time_step)
@@ -53,7 +62,7 @@ calc_kinetic_reaction(cxxKinetics *kinetics_ptr, LDBLE time_step)
 	int j, return_value;
 	LDBLE coef;
 	char l_command[] = "run";
-	struct rate *rate_ptr;
+	class rate *rate_ptr;
 /*
  *   Go through list and generate list of elements and
  *   coefficient of elements in reaction
@@ -88,7 +97,7 @@ calc_kinetic_reaction(cxxKinetics *kinetics_ptr, LDBLE time_step)
 			if (rate_ptr->new_def == TRUE)
 			{
 				if (basic_compile
-					(rates[j].commands, &rates[j].linebase, &rates[j].varbase,
+					(rates[j].commands.c_str(), &rates[j].linebase, &rates[j].varbase,
 					 &rates[j].loopbase) != 0)
 				{
 					error_string = sformatf( "Fatal Basic error in rate %s.",
@@ -145,8 +154,8 @@ calc_final_kinetic_reaction(cxxKinetics *kinetics_ptr)
  *	stored in moles in run_kinetics
  */
 	LDBLE coef;
-	struct phase *phase_ptr;
-	struct master *master_ptr;
+	class phase *phase_ptr;
+	class master *master_ptr;
 	int count= 0;
 /*
  *   Go through list and generate list of elements and
@@ -186,10 +195,12 @@ RESTART:   // if limiting rates, jump to here
 			}
 			else
 			{
-				char * temp_name = string_duplicate(name.c_str());
-				char * ptr = temp_name;
-				get_elts_in_species(&ptr, coef * coef1);
-				free_check_null(temp_name);
+				const char* ptr = name.c_str();
+				if (get_elts_in_species(&ptr, coef * coef1) == ERROR)
+				{
+					error_string = sformatf("Error in -formula: %s", name.c_str());
+					error_msg(error_string, CONTINUE);
+				}
 			}
 		}
 		if (use.Get_exchange_ptr() != NULL
@@ -206,10 +217,13 @@ RESTART:   // if limiting rates, jump to here
 						name.c_str()) == 0)
 					{
 						/* found kinetics component */
-						char * formula = string_duplicate(exchange_ptr->Get_exchange_comps()[j].Get_formula().c_str());
-						char * ptr = formula;
-						get_elts_in_species(&ptr, -coef*exchange_ptr->Get_exchange_comps()[j].Get_phase_proportion());
-						free_check_null(formula);
+						std::string formula = exchange_ptr->Get_exchange_comps()[j].Get_formula().c_str();
+						const char* ptr = formula.c_str();
+						if (get_elts_in_species(&ptr, -coef*exchange_ptr->Get_exchange_comps()[j].Get_phase_proportion()) == ERROR)
+						{
+							error_string = sformatf("Error in -formula: %s", formula.c_str());
+							error_msg(error_string, CONTINUE);
+						}
 					}
 				}
 			}
@@ -227,14 +241,13 @@ RESTART:   // if limiting rates, jump to here
 						surface_comp_ptr->Get_rate_name().c_str()) == 0)
 					{
 						/* found kinetics component */
-						char * temp_formula = string_duplicate(surface_comp_ptr->Get_formula().c_str());
-						char *ptr = temp_formula;
+						std::string temp_formula = surface_comp_ptr->Get_formula().c_str();
+						const char* cptr = temp_formula.c_str();
 						/* Surface = 0 when m becomes low ...
 						*/
 						if (0.9 * surface_comp_ptr->Get_phase_proportion() *
 							(kinetics_comp_ptr->Get_m()) < MIN_RELATED_SURFACE)
 						{
-							//master_ptr = master_bsearch(ptr);
 							master_ptr = master_bsearch(surface_comp_ptr->Get_master_element().c_str());
 							if (master_ptr != NULL) 
 							{
@@ -243,9 +256,12 @@ RESTART:   // if limiting rates, jump to here
 						}
 						else
 						{
-							get_elts_in_species(&ptr, -coef * surface_comp_ptr->Get_phase_proportion());
+							if (get_elts_in_species(&cptr, -coef * surface_comp_ptr->Get_phase_proportion()) == ERROR)
+							{
+								error_string = sformatf("Error in -formula: %s", temp_formula.c_str());
+								error_msg(error_string, CONTINUE);
+							}
 						}
-						free_check_null(temp_formula);
 					}
 				}
 			}
@@ -276,121 +292,7 @@ RESTART:   // if limiting rates, jump to here
 	}
 	return (OK);
 }
-#ifdef SKIP
-/* ---------------------------------------------------------------------- */
-int Phreeqc::
-calc_final_kinetic_reaction(cxxKinetics *kinetics_ptr)
-/* ---------------------------------------------------------------------- */
-{
-/*
- *	Go through kinetic components to
- *	using extrapolated values, which were
- *	stored in moles in run_kinetics
- */
-	LDBLE coef;
-	struct phase *phase_ptr;
-	struct master *master_ptr;
-/*
- *   Go through list and generate list of elements and
- *   coefficient of elements in reaction
- */
-	kinetics_ptr->Get_totals().clear();
-	count_elts = 0;
-	paren_count = 0;
-	for (size_t i = 0; i < kinetics_ptr->Get_kinetics_comps().size(); i++)
-	{
-		cxxKineticsComp * kinetics_comp_ptr = &(kinetics_ptr->Get_kinetics_comps()[i]);
-		if (kinetics_comp_ptr->Get_moles() > m_temp[i])
-		{
-			kinetics_comp_ptr->Set_moles(m_temp[i]);
-			kinetics_comp_ptr->Set_m(0);
-		}
-		coef = kinetics_comp_ptr->Get_moles();
-		if (coef == 0.0)
-			continue;
-/*
- *   Reactant is a pure phase, copy formula into token
- */
-		cxxNameDouble::iterator it = kinetics_comp_ptr->Get_namecoef().begin();
-		for ( ; it != kinetics_comp_ptr->Get_namecoef().end(); it++)	
-		{
-			std::string name = it->first;
-			LDBLE coef1 = it->second;
-			phase_ptr = NULL;
-			int k;
-			phase_ptr = phase_bsearch(name.c_str(), &k, FALSE);
-			if (phase_ptr != NULL)
-			{
-				add_elt_list(phase_ptr->next_elt,
-							 coef *coef1);
-			}
-			else
-			{
-				char * temp_name = string_duplicate(name.c_str());
-				char * ptr = temp_name;
-				get_elts_in_species(&ptr, coef * coef1);
-				free_check_null(temp_name);
-			}
-		}
-		if (use.Get_exchange_ptr() != NULL
-			&& use.Get_exchange_ptr()->Get_related_rate())
-		{
-			cxxExchange * exchange_ptr = use.Get_exchange_ptr();
-			for(size_t j = 0; j < exchange_ptr->Get_exchange_comps().size(); j++)
-			{
-				std::string name(exchange_ptr->Get_exchange_comps()[j].Get_rate_name());
-				if (name.size() > 0)
-				{
-					if (strcmp_nocase
-						(kinetics_comp_ptr->Get_rate_name().c_str(),
-						 name.c_str()) == 0)
-					{
-						/* found kinetics component */
-						char * formula = string_duplicate(exchange_ptr->Get_exchange_comps()[j].Get_formula().c_str());
-						char * ptr = formula;
-						get_elts_in_species(&ptr, -coef*exchange_ptr->Get_exchange_comps()[j].Get_phase_proportion());
-						free_check_null(formula);
-					}
-				}
-			}
 
-		}
-		if (use.Get_surface_ptr() != NULL && use.Get_surface_ptr()->Get_related_rate())
-		{
-			for (size_t j = 0; j < use.Get_surface_ptr()->Get_surface_comps().size(); j++)
-			{
-				cxxSurfaceComp *surface_comp_ptr = &(use.Get_surface_ptr()->Get_surface_comps()[j]);
-				if (surface_comp_ptr->Get_rate_name().size() > 0)
-				{
-					if (strcmp_nocase
-						(kinetics_comp_ptr->Get_rate_name().c_str(),
-						surface_comp_ptr->Get_rate_name().c_str()) == 0)
-					{
-						/* found kinetics component */
-						char * temp_formula = string_duplicate(surface_comp_ptr->Get_formula().c_str());
-						char *ptr = temp_formula;
-/* Surface = 0 when m becomes low ...
- */
-						if (0.9 * surface_comp_ptr->Get_phase_proportion() *
-							(kinetics_comp_ptr->Get_m()) < MIN_RELATED_SURFACE)
-						{
-							master_ptr = master_bsearch(ptr);
-							master_ptr->total = 0.0;
-						}
-						else
-						{
-							get_elts_in_species(&ptr, -coef * surface_comp_ptr->Get_phase_proportion());
-						}
-						free_check_null(temp_formula);
-					}
-				}
-			}
-		}
-	}
-	kinetics_ptr->Set_totals(elt_list_NameDouble());
-	return (OK);
-}
-#endif
 /* ---------------------------------------------------------------------- */
 int Phreeqc::
 rk_kinetics(int i, LDBLE kin_time, int use_mix, int nsaver,
@@ -426,7 +328,7 @@ rk_kinetics(int i, LDBLE kin_time, int use_mix, int nsaver,
 /*
  *  Save kinetics i and solution i, if necessary
  */
-	save_old = -2 - (count_cells * (1 + stag_data->count_stag) + 2);
+	save_old = -2 - (count_cells * (1 + stag_data.count_stag) + 2);
 	Utilities::Rxn_copy(Rxn_kinetics_map, i, save_old);
 	if (nsaver != i)
 	{
@@ -440,9 +342,7 @@ rk_kinetics(int i, LDBLE kin_time, int use_mix, int nsaver,
 	if (kinetics_ptr == NULL)
 		return (OK);
 	n_reactions = (int) kinetics_ptr->Get_kinetics_comps().size();
-	rk_moles = (LDBLE *) free_check_null(rk_moles);
-	rk_moles = (LDBLE *) PHRQ_malloc((size_t) 6 * n_reactions * sizeof(LDBLE));
-	if (rk_moles == NULL) malloc_error();
+	rk_moles.resize(6 * (size_t)n_reactions);
 
 	/*if (use_mix != NOMIX) last_model.force_prep = TRUE; */
 	set_and_run_wrapper(i, use_mix, FALSE, i, step_fraction);
@@ -500,8 +400,8 @@ rk_kinetics(int i, LDBLE kin_time, int use_mix, int nsaver,
 		if (step_bad > kinetics_ptr->Get_bad_step_max())
 		{
 			error_string = sformatf(
-					"Bad RK steps > %d. Please decrease (time)step or increase -bad_step_max.",
-					kinetics_ptr->Get_bad_step_max());
+					"Bad RK steps > %d in cell %d. Please decrease (time)step or increase -bad_step_max.",
+					kinetics_ptr->Get_bad_step_max(), cell_no);
 			error_msg(error_string, STOP);
 		}
 
@@ -960,8 +860,9 @@ rk_kinetics(int i, LDBLE kin_time, int use_mix, int nsaver,
 			/*  define reaction for calculating k5 */
 			rk_moles[k + j] = kinetics_comp_ptr->Get_moles();
 			kinetics_comp_ptr->Set_moles(b51 * rk_moles[j]
-				+ 2.5 * rk_moles[n_reactions + j]
-				+ b53 * rk_moles[2 * n_reactions + j] + b54 * rk_moles[k + j]);
+				+ 2.5 * rk_moles[(size_t)n_reactions + j]
+				+ b53 * rk_moles[2 * (size_t)n_reactions + j]
+				+ b54 * rk_moles[(size_t)k + (size_t)j]);
 		}
 		if (moles_reduction > 1.0)
 			goto MOLES_TOO_LARGE;
@@ -1012,9 +913,10 @@ rk_kinetics(int i, LDBLE kin_time, int use_mix, int nsaver,
 			/*  define reaction for calculating k6 */
 			rk_moles[k + j] = kinetics_comp_ptr->Get_moles();
 			kinetics_comp_ptr->Set_moles(b61 * rk_moles[j]
-				+ b62 * rk_moles[n_reactions + j]
-				+ b63 * rk_moles[2 * n_reactions + j]
-				+ b64 * rk_moles[3 * n_reactions + j] + b65 * rk_moles[k + j]);
+				+ b62 * rk_moles[(size_t)n_reactions + j]
+				+ b63 * rk_moles[2 * (size_t)n_reactions + j]
+				+ b64 * rk_moles[3 * (size_t)n_reactions + j]
+				+ b65 * rk_moles[(size_t)k + (size_t)j]);
 		}
 		if (moles_reduction > 1.0)
 			goto MOLES_TOO_LARGE;
@@ -1066,10 +968,10 @@ rk_kinetics(int i, LDBLE kin_time, int use_mix, int nsaver,
 		{
 			cxxKineticsComp * kinetics_comp_ptr = &(kinetics_ptr->Get_kinetics_comps()[j]);
 			l_error = fabs(dc1 * rk_moles[j]
-						 + dc3 * rk_moles[2 * n_reactions + j]
-						 + dc4 * rk_moles[3 * n_reactions + j]
-						 + dc5 * rk_moles[4 * n_reactions + j]
-						 + dc6 * rk_moles[5 * n_reactions + j]);
+						 + dc3 * rk_moles[2 * (size_t)n_reactions + (size_t)j]
+						 + dc4 * rk_moles[3 * (size_t)n_reactions + (size_t)j]
+						 + dc5 * rk_moles[4 * (size_t)n_reactions + (size_t)j]
+						 + dc6 * rk_moles[5 * (size_t)n_reactions + (size_t)j]);
 
 			/* tol is in moles/l */
 			l_error /= kinetics_comp_ptr->Get_tol();
@@ -1100,9 +1002,9 @@ rk_kinetics(int i, LDBLE kin_time, int use_mix, int nsaver,
 			{
 				cxxKineticsComp * kinetics_comp_ptr = &(kinetics_ptr->Get_kinetics_comps()[j]);
 				kinetics_comp_ptr->Set_moles(c1 * rk_moles[j]
-					+ c3 * rk_moles[2 * n_reactions + j]
-					+ c4 * rk_moles[3 * n_reactions + j]
-					+ c6 * rk_moles[5 * n_reactions + j]);
+					+ c3 * rk_moles[2 * (size_t)n_reactions + (size_t)j]
+					+ c4 * rk_moles[3 * (size_t)n_reactions + (size_t)j]
+					+ c6 * rk_moles[5 * (size_t)n_reactions + (size_t)j]);
 			}
 			calc_final_kinetic_reaction(kinetics_ptr);
 			for (size_t j = 0; j < kinetics_ptr->Get_kinetics_comps().size(); j++)
@@ -1177,21 +1079,6 @@ rk_kinetics(int i, LDBLE kin_time, int use_mix, int nsaver,
 					step_ok, (int) (100 * h_sum / kin_time));
 			status(0, str, true);
 		}
-#ifdef SKIP
-#if !defined(PHREEQCI_GUI)
-#ifndef PHREEQ98
-		if (pr.status == TRUE && status_on == TRUE
-			&& (int) (1e3 / CLOCKS_PER_SEC * ((float) clock() - status_timer)) > status_interval)
-		{
-			char str[MAX_LENGTH];
-			backspace_screen(37);
-			sprintf(str, "RK-steps: Bad%4d. OK%5d. Time %3d%%", step_bad,
-					step_ok, (int) (100 * h_sum / kin_time));
-			screen_msg(sformatf("%-37s", str));
-		}
-#endif
-#endif
-#endif
 	}
 
   EQUAL_RATE_OUT:
@@ -1227,7 +1114,7 @@ rk_kinetics(int i, LDBLE kin_time, int use_mix, int nsaver,
 	{
 		Utilities::Rxn_copy(Rxn_solution_map, save_old, i);
 	}
-	rk_moles = (LDBLE *) free_check_null(rk_moles);
+	rk_moles.clear();
 
 	rate_sim_time = rate_sim_time_start + kin_time;
 	use.Set_kinetics_in(true);
@@ -1266,7 +1153,7 @@ set_and_run_wrapper(int i, int use_mix, int use_kinetics, int nsaver,
 	std::auto_ptr<cxxSSassemblage> ss_assemblage_save(NULL);
 	std::auto_ptr<cxxKinetics> kinetics_save(NULL);
 #endif
-
+	int restart = 0;
 	
 	small_pe_step = 5.;
 	small_step = 10.;
@@ -1312,7 +1199,7 @@ set_and_run_wrapper(int i, int use_mix, int use_kinetics, int nsaver,
 	{
 		diagonal_scale = TRUE;
 		always_full_pitzer = FALSE;
-		max_try = 13;
+		max_try = 14;
 	}
 	else
 	{
@@ -1320,6 +1207,8 @@ set_and_run_wrapper(int i, int use_mix, int use_kinetics, int nsaver,
 	}
 	max_try = (max_tries < max_try) ? max_tries : max_try;
 	/*max_try = 1; */
+
+restart:
 	for (j = 0; j < max_try; j++)
 	{
 		if (j == 1)
@@ -1468,6 +1357,26 @@ set_and_run_wrapper(int i, int use_mix, int use_kinetics, int nsaver,
 			error_string = sformatf( "Trying reduced tolerance %g ...\n",
 					(double) ineq_tol);
 			warning_msg(error_string);
+		} 
+		else if (j == 14 && use.Get_ss_assemblage_in())
+		{
+			//cxxStorageBin error_bin;
+			//Use2cxxStorageBin(error_bin);
+			//std::ostringstream error_input;
+			//error_bin.dump_raw(error_input, 0);
+			//cxxStorageBin reread;
+			//std::istringstream is(error_input.str());
+			//CParser cp(is);
+			//cp.set_echo_stream(CParser::EO_NONE);
+			//reread.read_raw(cp);
+			//cxxStorageBin2phreeqc(reread);
+			//error_string = sformatf("Trying restarting ...\n");
+			//warning_msg(error_string);
+			//if (restart < 2)
+			//{
+			//	restart++;
+			//	goto restart;
+			//}
 		}
 		if (j > 0)
 		{
@@ -1487,6 +1396,30 @@ set_and_run_wrapper(int i, int use_mix, int use_kinetics, int nsaver,
 				use.Set_kinetics_ptr(Utilities::Rxn_find(Rxn_kinetics_map, kinetics_save->Get_n_user()));
 			}
 		}
+		if (j == 14)
+		{
+			cxxStorageBin error_bin(this->Get_phrq_io());
+			Use2cxxStorageBin(error_bin);
+			std::ostringstream error_input;
+			error_bin.dump_raw(error_input, 0);
+			cxxStorageBin reread(this->Get_phrq_io());
+			std::istringstream is(error_input.str());
+			CParser cp(is);
+			cp.set_echo_stream(CParser::EO_NONE);
+			cp.set_echo_file(CParser::EO_NONE);
+			reread.read_raw(cp);
+			cxxStorageBin2phreeqc(reread);
+			error_string = sformatf("Trying restarting ...\n");
+			warning_msg(error_string);
+
+			step_size = 1.0 + (small_step - 1.0)/((double) restart + 1.0);
+			pe_step_size = 1.0 + (small_pe_step - 1)/ ((double)restart + 1.0);
+			if (restart < 2)
+			{
+				restart++;
+				goto restart;
+			}
+		}
 		set_and_run_attempt = j;
 
 		converge =
@@ -1528,7 +1461,7 @@ set_and_run_wrapper(int i, int use_mix, int use_kinetics, int nsaver,
  *   write to error.inp what failed to converge.
  */
 		std::ofstream error_input("error.inp");
-		cxxStorageBin error_bin;
+		cxxStorageBin error_bin(this->Get_phrq_io());
 		Use2cxxStorageBin(error_bin);
 		error_bin.dump_raw(error_input, 0);
 		error_input.close();
@@ -1662,7 +1595,7 @@ set_transport(int i, int use_mix, int use_kinetics, int nsaver)
 /*
  *   i			--user number for soln, reaction, etc.
  *   use_mix	  --integer flag
-					state == TRANSPORT: DISP, STAG, NOMIX
+					state == TRANSPORT: DISP, STAG, NOMIX, MIX_BS
 					state == REACTION: TRUE, FALSE
  *   use_kinetics --true or false flag to calculate kinetic reactions
  *   nsaver	   --user number to store solution
@@ -1682,7 +1615,7 @@ set_transport(int i, int use_mix, int use_kinetics, int nsaver)
 		use.Set_n_mix_user(i);
 		use.Set_n_mix_user_orig(i);
 	}
-	else if (use_mix == STAG && multi_Dflag != TRUE)
+	else if ((use_mix == STAG && multi_Dflag != TRUE) || use_mix == MIX_BS)
 	{
 		use.Set_mix_ptr(Utilities::Rxn_find(Rxn_mix_map, i));
 		if (use.Get_mix_ptr() != NULL)
@@ -1947,7 +1880,13 @@ set_reaction(int i, int use_mix, int use_kinetics)
 /*
  *   Find surface
  */
-	dl_type_x = cxxSurface::NO_DL;
+	if (use.Get_surface_in() && use.Get_kinetics_in() && use.Get_kinetics_ptr() && !use.Get_kinetics_ptr()->Get_use_cvode() && reaction_step > 1)
+	{
+		// use.Set_surface_ptr(Utilities::Rxn_find(Rxn_surface_map, i));
+		// appt: we may come here with zero kinetic reaction, but surface may have to keep DONNAN_DL
+	}
+	else
+		dl_type_x = cxxSurface::NO_DL;
 	if (use.Get_surface_in() == TRUE)
 	{
 		use.Set_surface_ptr(Utilities::Rxn_find(Rxn_surface_map, i));
@@ -2030,8 +1969,6 @@ set_reaction(int i, int use_mix, int use_kinetics)
 	*/
 	return (OK);
 }
-//#define REVISED_CVODE
-#ifdef REVISED_CVODE
 /* ---------------------------------------------------------------------- */
 int Phreeqc::
 run_reactions(int i, LDBLE kin_time, int use_mix, LDBLE step_fraction)
@@ -2042,397 +1979,7 @@ run_reactions(int i, LDBLE kin_time, int use_mix, LDBLE step_fraction)
  * Rates and moles of each reaction are calculated in calc_kinetic_reaction
  * Total number of moles in reaction is stored in kinetics[i].totals
  */
-
-	int converge, m_iter;
-	int pr_all_save;
-	int nsaver;
-	cxxKinetics *kinetics_ptr;
-	cxxPPassemblage *pp_assemblage_ptr;
-	cxxSSassemblage *ss_assemblage_ptr;
-	cxxUse use_save;
-	int save_old, n_reactions /*, nok, nbad */ ;
-
-	/* CVODE definitions */
-	realtype ropt[OPT_SIZE], reltol, t, tout, tout1, sum_t;
-	long int iopt[OPT_SIZE];
-	int flag;
-/*
- *   Set nsaver
- */
-	run_reactions_iterations = 0;
-	kin_time_x = kin_time;
-	rate_kin_time = kin_time;
-	nsaver = i;
-	if (state == TRANSPORT || state == PHAST)
-	{
-		if (use_mix == DISP)
-		{
-			nsaver = -2;
-		}
-		else if (use_mix == STAG)
-		{
-			nsaver = -2 - i;
-		}
-	}
-	if (state == ADVECTION)
-	{
-		nsaver = -2;
-	}
-/*
- * Check that reaction exists for this cell ..
- */
-	kinetics_ptr = Utilities::Rxn_find(Rxn_kinetics_map, i);
-	if (kin_time <= 0 ||
-		(state == REACTION && use.Get_kinetics_in() == FALSE) ||
-		(state == TRANSPORT && kinetics_ptr == NULL) ||
-		(state == PHAST && kinetics_ptr == NULL) ||
-		(state == ADVECTION && kinetics_ptr == NULL))
-	{
-		converge = set_and_run_wrapper(i, use_mix, FALSE, nsaver, step_fraction);
-		if (converge == MASS_BALANCE)
-		{
-			error_msg("Negative concentration in system. Stopping calculation.", STOP);
-		}
-		run_reactions_iterations += iterations;
-	}
-	else
-	{
-/*
- *   Save moles of kinetic reactants for printout...
- */
-		size_t count_comps = kinetics_ptr->Get_kinetics_comps().size();
-		m_temp = (LDBLE *) PHRQ_malloc(count_comps * sizeof(LDBLE));
-		if (m_temp == NULL)
-			malloc_error();
-
-		m_original = (LDBLE *) PHRQ_malloc(count_comps * sizeof(LDBLE));
-		if (m_original == NULL)
-			malloc_error();
-
-		for (size_t j = 0; j < kinetics_ptr->Get_kinetics_comps().size(); j++)
-		{
-			cxxKineticsComp * kinetics_comp_ptr = &(kinetics_ptr->Get_kinetics_comps()[j]);	
-			m_original[j] = kinetics_comp_ptr->Get_m();
-			m_temp[j] = kinetics_comp_ptr->Get_m();
-		}
-/*
-*   Start the loop for timestepping ...
- *   Use either Runge-Kutta-Fehlberg, or final result extrapolation
- */
-		pr_all_save = pr.all;
-		pr.all = FALSE;
-/*
- *   This condition makes output equal for incremental_reactions TRUE/FALSE...
- *		(if (incremental_reactions == FALSE || reaction_step == 1)
- */
-		store_get_equi_reactants(i, FALSE);
-		if (!kinetics_ptr->Get_use_cvode())
-		{
-			rk_kinetics(i, kin_time, use_mix, nsaver, step_fraction);
-
-			// finish up
-			rate_sim_time = rate_sim_time_start + kin_time;
-			store_get_equi_reactants(i, TRUE);
-			pr.all = pr_all_save;
-
-			kinetics_ptr = Utilities::Rxn_find(Rxn_kinetics_map, i);
-			for (size_t j = 0; j < kinetics_ptr->Get_kinetics_comps().size(); j++)
-			{
-				cxxKineticsComp * kinetics_comp_ptr = &(kinetics_ptr->Get_kinetics_comps()[j]);	
-				kinetics_comp_ptr->Set_moles(m_original[j] - kinetics_comp_ptr->Get_m());
-			}
-			m_temp = (LDBLE *) free_check_null(m_temp);
-			m_original = (LDBLE *) free_check_null(m_original);
-		}
-		else
-		{
-			// save initial reactants
-			// cxxStorageBin save_bin(use); // if needed
-			
-			save_old = -2 - (count_cells * (1 + stag_data->count_stag) + 2);
-			if (nsaver != i)
-			{
-				Utilities::Rxn_copy(Rxn_solution_map, i, save_old);
-			}
-			for (int j = 0; j < OPT_SIZE; j++)
-			{
-				iopt[j] = 0;
-				ropt[j] = 0;
-			}
-
-/*
- *	Do mix first
- */
-			kinetics_ptr = Utilities::Rxn_find(Rxn_kinetics_map, i);
-			n_reactions = (int) kinetics_ptr->Get_kinetics_comps().size();
-			cvode_n_user = i;
-			cvode_kinetics_ptr = (void *) kinetics_ptr;
-			cvode_n_reactions = n_reactions;
-			cvode_rate_sim_time_start = rate_sim_time_start;
-			cvode_rate_sim_time = rate_sim_time;
-
-			if (multi_Dflag)
-				converge = set_and_run_wrapper(i, NOMIX, FALSE, i, 0.0);
-			else
-				converge = set_and_run_wrapper(i, use_mix, FALSE, i, 0.0);
-			if (converge == MASS_BALANCE)
-				error_msg
-					("Negative concentration in system. Stopping calculation.",
-					 STOP);
-			saver();
-			pp_assemblage_ptr = Utilities::Rxn_find(Rxn_pp_assemblage_map, i);
-			ss_assemblage_ptr = Utilities::Rxn_find(Rxn_ss_assemblage_map, i);
-			if (pp_assemblage_ptr != NULL)
-			{
-				cvode_pp_assemblage_save = new cxxPPassemblage(*pp_assemblage_ptr);
-			}
-			if (ss_assemblage_ptr != NULL)
-			{
-				cvode_ss_assemblage_save = new cxxSSassemblage(*ss_assemblage_ptr);
-			}
-
-			/* allocate space for CVODE */
-			kinetics_machEnv = M_EnvInit_Serial(n_reactions);
-			kinetics_machEnv->phreeqc_ptr = this;
-			kinetics_y = N_VNew(n_reactions, kinetics_machEnv);	/* Allocate y, abstol vectors */
-			if (kinetics_y == NULL)
-				malloc_error();
-			cvode_last_good_y = N_VNew(n_reactions, kinetics_machEnv);	/* Allocate y, abstol vectors */
-			if (cvode_last_good_y == NULL)
-				malloc_error();
-			cvode_prev_good_y = N_VNew(n_reactions, kinetics_machEnv);	/* Allocate y, abstol vectors */
-			if (cvode_prev_good_y == NULL)
-				malloc_error();
-			kinetics_abstol = N_VNew(n_reactions, kinetics_machEnv);
-			if (kinetics_abstol == NULL)
-				malloc_error();
-			for (int j = 0; j < n_reactions; j++)
-			{
-				Ith(cvode_last_good_y, j + 1) = 0.0;
-				Ith(cvode_prev_good_y, j + 1) = 0.0;
-				Ith(kinetics_abstol, j + 1) = 0.0;
-			}
-/*
- *	Set y to 0.0
- */
-			for (size_t j = 0; j < kinetics_ptr->Get_kinetics_comps().size(); j++)
-			{
-				cxxKineticsComp * kinetics_comp_ptr = &(kinetics_ptr->Get_kinetics_comps()[j]);
-				kinetics_comp_ptr->Set_moles(0.0);
-				Ith(kinetics_y, j + 1) = 0.0;
-				Ith(kinetics_abstol, j + 1) = kinetics_comp_ptr->Get_tol();
-			}
-			reltol = 0.0;
-
-			/* Call CVodeMalloc to initialize CVODE:
-
-			   NEQ   is the problem size = number of equations
-			   f       is the user's right hand side function in y'=f(t,y)
-			   T0     is the initial time
-			   y       is the initial dependent variable vector
-			   BDF   specifies the Backward Differentiation Formula
-			   NEWTON  specifies a Newton iteration
-			   SV     specifies scalar relative and vector absolute tolerances
-			   &reltol is a pointer to the scalar relative tolerance
-			   abstol  is the absolute tolerance vector
-			   FALSE   indicates there are no optional inputs in iopt and ropt
-			   iopt is an array used to communicate optional integer input and output
-			   ropt is an array used to communicate optional real input and output
-
-			   A pointer to CVODE problem memory is returned and stored in cvode_mem. */
-			/* Don`t know what this does */
-			/*
-			   iopt[SLDET] = TRUE;
-			   cvode_mem = CVodeMalloc(n_reactions, f, 0.0, y, BDF, NEWTON, SV, &reltol, abstol, NULL, NULL, TRUE, iopt, ropt, machEnv);
-			   cvode_mem = CVodeMalloc(n_reactions, f, 0.0, y, ADAMS, FUNCTIONAL, SV, &reltol, abstol, NULL, NULL, FALSE, iopt, ropt, machEnv);
-			   iopt[MXSTEP] is maximum number of steps that CVODE tries.
-			 */
-			iopt[MXSTEP] = kinetics_ptr->Get_cvode_steps();
-			iopt[MAXORD] = kinetics_ptr->Get_cvode_order();
-			kinetics_cvode_mem =
-				CVodeMalloc(n_reactions, f, 0.0, kinetics_y, BDF, NEWTON, SV,
-							&reltol, kinetics_abstol, this, NULL, TRUE, iopt,
-							ropt, kinetics_machEnv);
-			if (kinetics_cvode_mem == NULL)
-				malloc_error();
-
-			/* Call CVDense to specify the CVODE dense linear solver with the
-			   user-supplied Jacobian routine Jac. */
-			flag = CVDense(kinetics_cvode_mem, Jac, this);
-			if (flag != SUCCESS)
-			{
-				error_msg("CVDense failed.", STOP);
-			}
-			t = 0;
-			tout = kin_time;
-			/*ropt[HMAX] = tout/10.; */
-			/*ropt[HMIN] = 1e-17; */
-			use_save = use;
-			flag = CVode(kinetics_cvode_mem, tout, kinetics_y, &t, NORMAL);
-			rate_sim_time = rate_sim_time_start + t;
-			/*
-			   printf("At t = %0.4e   y =%14.6e  %14.6e  %14.6e\n",
-			   t, Ith(y,1), Ith(y,2), Ith(y,3));
-			 */
-			m_iter = 0;
-			sum_t = 0;
-RESTART:
-			while (flag != SUCCESS)
-			{
-				sum_t += cvode_last_good_time;
-				error_string = sformatf(
-						"CVode incomplete at cvode_steps %d. Cell: %d\tTime: %e\tCvode calls: %d, continuing...\n",
-						(int) iopt[NST], cell_no, (double) sum_t, m_iter + 1);
-				warning_msg(error_string);
-
-				// run with last good y, update reactants
-				cvode_update_reactants(i, nsaver, true);
-
-				cvode_last_good_time = 0;
-				if (++m_iter >= kinetics_ptr->Get_bad_step_max())
-				{
-					m_temp = (LDBLE *) free_check_null(m_temp);
-					m_original = (LDBLE *) free_check_null(m_original);
-					error_msg("Repeated restart of integration.", STOP);
-				}
-				tout1 = tout - sum_t;
-				t = 0;
-				N_VScale(1.0, cvode_last_good_y, kinetics_y);
-				for (int j = 0; j < OPT_SIZE; j++)
-				{
-					iopt[j] = 0;
-					ropt[j] = 0;
-				}
-				CVodeFree(kinetics_cvode_mem);	/* Free the CVODE problem memory */
-				iopt[MXSTEP] = kinetics_ptr->Get_cvode_steps();
-				iopt[MAXORD] = kinetics_ptr->Get_cvode_order();
-				kinetics_cvode_mem =
-					CVodeMalloc(n_reactions, f, 0.0, kinetics_y, BDF, NEWTON,
-								SV, &reltol, kinetics_abstol, this, NULL,
-								TRUE, iopt, ropt, kinetics_machEnv);
-				if (kinetics_cvode_mem == NULL)
-					malloc_error();
-
-				/* Call CVDense to specify the CVODE dense linear solver with the
-				   user-supplied Jacobian routine Jac. */
-				flag = CVDense(kinetics_cvode_mem, Jac, this);
-				if (flag != SUCCESS)
-				{
-					error_msg("CVDense failed.", STOP);
-				}
-				flag = CVode(kinetics_cvode_mem, tout1, kinetics_y, &t, NORMAL);
-			} 
-			// end cvode integration
-
-			// update 
-#ifdef SKIP
-			for (size_t j = 0; j < kinetics_ptr->Get_kinetics_comps().size(); j++)
-			{
-				cxxKineticsComp * kinetics_comp_ptr = &(kinetics_ptr->Get_kinetics_comps()[j]);	
-				kinetics_comp_ptr->Set_moles(Ith(kinetics_y, j + 1));
-				kinetics_comp_ptr->Set_m(m_original[j] - kinetics_comp_ptr->Get_moles());
-				if (kinetics_comp_ptr->Get_m() < 0)
-				{
-					kinetics_comp_ptr->Set_moles(m_original[j]);
-					kinetics_comp_ptr->Set_m(0.0);
-				}
-			}
-			if (use.Get_pp_assemblage_ptr() != NULL)
-			{
-				Rxn_pp_assemblage_map[cvode_pp_assemblage_save->Get_n_user()] = *cvode_pp_assemblage_save;
-				use.Set_pp_assemblage_ptr(Utilities::Rxn_find(Rxn_pp_assemblage_map, cvode_pp_assemblage_save->Get_n_user()));
-			}
-			if (use.Get_ss_assemblage_ptr() != NULL)
-			{
-				Rxn_ss_assemblage_map[cvode_ss_assemblage_save->Get_n_user()] = *cvode_ss_assemblage_save;
-				use.Set_ss_assemblage_ptr(Utilities::Rxn_find(Rxn_ss_assemblage_map, cvode_ss_assemblage_save->Get_n_user()));
-			}
-#endif
-			
-			// put remaining kinetic reaction in last_good_y for update
-			N_VScale(1.0, kinetics_y, cvode_last_good_y);
-			if (!cvode_update_reactants(i, nsaver, false))
-			{
-				warning_msg("FAIL 2 after successful integration in CVode");
-				flag = -1;
-				goto RESTART;
-			}
-#ifdef SKIP
-			calc_final_kinetic_reaction(kinetics_ptr);
-			if (set_and_run_wrapper(i, NOMIX, TRUE, nsaver, 1.0) ==	MASS_BALANCE)
-			{
-				warning_msg("FAIL 2 after successful integration in CVode");
-				flag = -1;
-				goto RESTART;
-			}
-			for (size_t j = 0; j < kinetics_ptr->Get_kinetics_comps().size(); j++)
-			{
-				cxxKineticsComp * kinetics_comp_ptr = &(kinetics_ptr->Get_kinetics_comps()[j]);
-				kinetics_comp_ptr->Set_m(m_original[j] - kinetics_comp_ptr->Get_moles());
-			}
-#endif
-/*
- *  Restore solution i, if necessary
- */
-			if (nsaver != i)
-			{
-				Utilities::Rxn_copy(Rxn_solution_map, save_old, i);
-			}
-			free_cvode();
-			use.Set_mix_in(use_save.Get_mix_in());
-			use.Set_mix_ptr(use_save.Get_mix_ptr());
-
-			// finish up
-			rate_sim_time = rate_sim_time_start + kin_time;
-			store_get_equi_reactants(i, TRUE);
-			pr.all = pr_all_save;
-
-#ifdef SKIP
-			kinetics_ptr = Utilities::Rxn_find(Rxn_kinetics_map, i);
-			for (size_t j = 0; j < kinetics_ptr->Get_kinetics_comps().size(); j++)
-			{
-				cxxKineticsComp * kinetics_comp_ptr = &(kinetics_ptr->Get_kinetics_comps()[j]);	
-				kinetics_comp_ptr->Set_moles(m_original[j] - kinetics_comp_ptr->Get_m());
-			}
-#else
-			kinetics_ptr = Utilities::Rxn_find(Rxn_kinetics_map, i);
-			cxxKinetics *kinetics_original_ptr = Utilities::Rxn_find(Rxn_kinetics_map, use.Get_n_kinetics_user());
-			for (size_t j = 0; j < kinetics_ptr->Get_kinetics_comps().size(); j++)
-			{
-				cxxKineticsComp * kinetics_comp_ptr = &(kinetics_ptr->Get_kinetics_comps()[j]);	
-				cxxKineticsComp * kinetics_original_comp_ptr = &(kinetics_original_ptr->Get_kinetics_comps()[j]);	
-				kinetics_comp_ptr->Set_moles(kinetics_original_comp_ptr->Get_m() - kinetics_comp_ptr->Get_m());
-			}
-#endif
-			m_temp = (LDBLE *) free_check_null(m_temp);
-			m_original = (LDBLE *) free_check_null(m_original);
-		} // end cvode
-	}
-	iterations = run_reactions_iterations;
-	if (cvode_pp_assemblage_save != NULL)
-	{
-		delete cvode_pp_assemblage_save;
-		cvode_pp_assemblage_save = NULL;
-	}
-	if (cvode_ss_assemblage_save != NULL)
-	{
-		delete cvode_ss_assemblage_save;
-		cvode_ss_assemblage_save = NULL;
-	}
-	return (OK);
-}
-#else
-/* ---------------------------------------------------------------------- */
-int Phreeqc::
-run_reactions(int i, LDBLE kin_time, int use_mix, LDBLE step_fraction)
-/* ---------------------------------------------------------------------- */
-{
-/*
- * Kinetics calculations
- * Rates and moles of each reaction are calculated in calc_kinetic_reaction
- * Total number of moles in reaction is stored in kinetics[i].totals
- */
-
+	//int increase_tol = 0; // appt
 	int converge, m_iter;
 	int pr_all_save;
 	int nsaver;
@@ -2450,6 +1997,7 @@ run_reactions(int i, LDBLE kin_time, int use_mix, LDBLE step_fraction)
  *   Set nsaver
  */
 	run_reactions_iterations = 0;
+	overall_iterations = 0;
 	kin_time_x = kin_time;
 	rate_kin_time = kin_time;
 	nsaver = i;
@@ -2473,6 +2021,7 @@ run_reactions(int i, LDBLE kin_time, int use_mix, LDBLE step_fraction)
  */
 	kinetics_ptr = Utilities::Rxn_find(Rxn_kinetics_map, i);
 	if (kin_time <= 0 ||
+		(kinetics_ptr && kinetics_ptr->Get_kinetics_comps().size() == 0) ||
 		(state == REACTION && use.Get_kinetics_in() == FALSE) ||
 		(state == TRANSPORT && kinetics_ptr == NULL) ||
 		(state == PHAST && kinetics_ptr == NULL) ||
@@ -2481,9 +2030,10 @@ run_reactions(int i, LDBLE kin_time, int use_mix, LDBLE step_fraction)
 		converge =
 			set_and_run_wrapper(i, use_mix, FALSE, nsaver, step_fraction);
 		if (converge == MASS_BALANCE)
-			error_msg
-				("Negative concentration in system. Stopping calculation.",
-				 STOP);
+		{
+			error_string = sformatf("Negative concentration in solution %d. Stopping calculation.", cell_no);
+			error_msg(error_string, STOP);
+		}
 		run_reactions_iterations += iterations;
 	}
 	else
@@ -2492,14 +2042,8 @@ run_reactions(int i, LDBLE kin_time, int use_mix, LDBLE step_fraction)
  *   Save moles of kinetic reactants for printout...
  */
 		size_t count_comps = kinetics_ptr->Get_kinetics_comps().size();
-		m_temp = (LDBLE *) PHRQ_malloc(count_comps * sizeof(LDBLE));
-		if (m_temp == NULL)
-			malloc_error();
-
-		m_original =
-			(LDBLE *) PHRQ_malloc(count_comps * sizeof(LDBLE));
-		if (m_original == NULL)
-			malloc_error();
+		m_temp.resize(count_comps); 
+		m_original.resize(count_comps);
 
 		for (size_t j = 0; j < kinetics_ptr->Get_kinetics_comps().size(); j++)
 		{
@@ -2529,7 +2073,7 @@ run_reactions(int i, LDBLE kin_time, int use_mix, LDBLE step_fraction)
 		}
 		else
 		{
-			save_old = -2 - (count_cells * (1 + stag_data->count_stag) + 2);
+			save_old = -2 - (count_cells * (1 + stag_data.count_stag) + 2);
 			if (nsaver != i)
 			{
 				Utilities::Rxn_copy(Rxn_solution_map, i, save_old);
@@ -2539,7 +2083,6 @@ run_reactions(int i, LDBLE kin_time, int use_mix, LDBLE step_fraction)
 				iopt[j] = 0;
 				ropt[j] = 0;
 			}
-
 /*
  *	Do mix first
  */
@@ -2552,13 +2095,14 @@ run_reactions(int i, LDBLE kin_time, int use_mix, LDBLE step_fraction)
 			cvode_rate_sim_time = rate_sim_time;
 
 			if (multi_Dflag)
-				converge = set_and_run_wrapper(i, NOMIX, FALSE, i, 0.0);
+				converge = set_and_run_wrapper(i, NOMIX, FALSE, i, step_fraction);
 			else
-				converge = set_and_run_wrapper(i, use_mix, FALSE, i, 0.0);
+				converge = set_and_run_wrapper(i, use_mix, FALSE, i, step_fraction);
 			if (converge == MASS_BALANCE)
-				error_msg
-					("Negative concentration in system. Stopping calculation.",
-					 STOP);
+			{
+				error_string = sformatf("Negative concentration in solution %d. Stopping calculation.", cell_no);
+				error_msg(error_string, STOP);
+			}
 			saver();
 			pp_assemblage_ptr = Utilities::Rxn_find(Rxn_pp_assemblage_map, i);
 			ss_assemblage_ptr = Utilities::Rxn_find(Rxn_ss_assemblage_map, i);
@@ -2570,7 +2114,6 @@ run_reactions(int i, LDBLE kin_time, int use_mix, LDBLE step_fraction)
 			{
 				cvode_ss_assemblage_save = new cxxSSassemblage(*ss_assemblage_ptr);
 			}
-
 			/* allocate space for CVODE */
 			kinetics_machEnv = M_EnvInit_Serial(n_reactions);
 			kinetics_machEnv->phreeqc_ptr = this;
@@ -2629,6 +2172,7 @@ run_reactions(int i, LDBLE kin_time, int use_mix, LDBLE step_fraction)
 			   cvode_mem = CVodeMalloc(n_reactions, f, 0.0, y, ADAMS, FUNCTIONAL, SV, &reltol, abstol, NULL, NULL, FALSE, iopt, ropt, machEnv);
 			   iopt[MXSTEP] is maximum number of steps that CVODE tries.
 			 */
+			//iopt[SLDET] = TRUE; // appt
 			iopt[MXSTEP] = kinetics_ptr->Get_cvode_steps();
 			iopt[MAXORD] = kinetics_ptr->Get_cvode_order();
 			kinetics_cvode_mem =
@@ -2658,25 +2202,50 @@ run_reactions(int i, LDBLE kin_time, int use_mix, LDBLE step_fraction)
 			 */
 			m_iter = 0;
 			sum_t = 0;
-		  RESTART:
+		RESTART:
 			while (flag != SUCCESS)
 			{
 				sum_t += cvode_last_good_time;
-				error_string = sformatf(
-						"CVode incomplete at cvode_steps %d. Cell: %d\tTime: %e\tCvode calls: %d, continuing...\n",
-						(int) iopt[NST], cell_no, (double) sum_t, m_iter + 1);
-				warning_msg(error_string);
+				{
+					error_string = sformatf("CV_ODE: Time: %8.2e s. Delta t: %8.2e s. Calls: %d.", (double)(sum_t), (double) cvode_last_good_time, m_iter);
+					status(0, error_string, true);
+				}
+				//if (state != TRANSPORT)
+				//{
+				//	error_string = sformatf(
+				//		"CVode incomplete at cvode_steps %d. Cell: %d. Time: %8.2e s. Cvode calls: %d, continuing...\n",
+				//		(int)iopt[NST], cell_no, (double)sum_t, m_iter + 1);
+				//	warning_msg(error_string);
+				//}
 #ifdef DEBUG_KINETICS
 				if (m_iter > 5)
 					dump_kinetics_stderr(cell_no);
 #endif
 
+				//if (m_iter > 0.5 * kinetics_ptr->Get_bad_step_max() &&
+				//	(cvode_last_good_time < 1e-6 || cvode_last_good_time < 1e-6 * tout)) // appt
+				//{
+				//	if (increase_tol < 3)
+				//	{
+				//		increase_tol += 1;
+				//		for (size_t j = 0; j < kinetics_ptr->Get_kinetics_comps().size(); j++)
+				//		{
+				//			cxxKineticsComp * kinetics_comp_ptr = &(kinetics_ptr->Get_kinetics_comps()[j]);
+				//			LDBLE tr = kinetics_comp_ptr->Get_tol() * 10.0;
+				//			kinetics_comp_ptr->Set_tol(tr);
+				//			tr += 0;
+				//		}
+				//	}
+				//}
 				cvode_last_good_time = 0;
 				if (++m_iter >= kinetics_ptr->Get_bad_step_max())
 				{
-					m_temp = (LDBLE *) free_check_null(m_temp);
-					m_original = (LDBLE *) free_check_null(m_original);
-					error_msg("Repeated restart of integration.", STOP);
+					m_temp.clear();
+					m_original.clear();
+					error_string = sformatf(
+						"CVode is at maximum calls: %d. Cell: %d. Time: %8.2e s\nERROR: Please increase the maximum calls with -bad_step_max.",
+						m_iter, cell_no, (double)sum_t);
+					error_msg(error_string, STOP);
 				}
 				tout1 = tout - sum_t;
 				t = 0;
@@ -2735,8 +2304,8 @@ run_reactions(int i, LDBLE kin_time, int use_mix, LDBLE step_fraction)
 				use.Set_ss_assemblage_ptr(Utilities::Rxn_find(Rxn_ss_assemblage_map, cvode_ss_assemblage_save->Get_n_user()));
 			}
 			calc_final_kinetic_reaction(kinetics_ptr);
-			if (set_and_run_wrapper(i, NOMIX, TRUE, nsaver, 1.0) ==
-				MASS_BALANCE)
+			if (set_and_run_wrapper(i, NOMIX, TRUE, nsaver, 0) ==
+					MASS_BALANCE)
 			{
 				/*error_msg("FAIL 2 after successful integration in CVode", CONTINUE); */
 				warning_msg("FAIL 2 after successful integration in CVode");
@@ -2758,6 +2327,11 @@ run_reactions(int i, LDBLE kin_time, int use_mix, LDBLE step_fraction)
 			free_cvode();
 			use.Set_mix_in(use_save.Get_mix_in());
 			use.Set_mix_ptr(use_save.Get_mix_ptr());
+
+			error_string = sformatf("CV_ODE: Final Delta t: %8.2e s. Calls: %d.             ", (double)cvode_last_good_time, m_iter);
+			status(0, error_string, true);
+
+			//status(0, NULL);
 		}
 
 		rate_sim_time = rate_sim_time_start + kin_time;
@@ -2771,8 +2345,8 @@ run_reactions(int i, LDBLE kin_time, int use_mix, LDBLE step_fraction)
 			kinetics_comp_ptr->Set_moles(m_original[j] - kinetics_comp_ptr->Get_m());
 /*						if (kinetics_ptr->comps[j].moles < 1.e-15) kinetics_ptr->comps[j].moles = 0.0;
  */ }
-		m_temp = (LDBLE *) free_check_null(m_temp);
-		m_original = (LDBLE *) free_check_null(m_original);
+		m_temp.clear();
+		m_original.clear();
 	}
 	iterations = run_reactions_iterations;
 	if (cvode_pp_assemblage_save != NULL)
@@ -2787,7 +2361,7 @@ run_reactions(int i, LDBLE kin_time, int use_mix, LDBLE step_fraction)
 	}
 	return (OK);
 }
-#endif
+
 /* ---------------------------------------------------------------------- */
 int Phreeqc::
 free_cvode(void)
@@ -3073,13 +2647,8 @@ store_get_equi_reactants(int l, int kin_end)
 		
 		if (k == 0)
 			return (OK);
-		x0_moles = (LDBLE *) free_check_null(x0_moles);
-		x0_moles = (LDBLE *) PHRQ_malloc((size_t) k * sizeof(LDBLE));
-		if (x0_moles == NULL) malloc_error();
-		for (i = 0; i < k; i++)
-		{
-		  x0_moles[i] = 0.0;
-		}
+		x0_moles.resize(k);
+		for (i = 0; i < k; i++) x0_moles[i] = 0.0;
 		k = -1;
 		if (pp_assemblage_ptr)
 		{
@@ -3162,7 +2731,7 @@ store_get_equi_reactants(int l, int kin_end)
  *   This condition makes output equal for incremental_reactions TRUE/FALSE...
  *		if (incremental_reactions == FALSE || reaction_step == count_total_steps)
  */
-		x0_moles = (LDBLE *) free_check_null(x0_moles);
+		x0_moles.clear();
 	}
 	return (OK);
 }
@@ -3271,7 +2840,8 @@ Jac(integertype N, DenseMat J, RhsFn f, void *f_data,
 {
 	int count_cvode_errors;
 	int n_reactions, n_user;
-	LDBLE *initial_rates, del;
+	LDBLE del;
+	std::vector<double> initial_rates;
 	cxxKinetics *kinetics_ptr;
 	LDBLE step_fraction;
 
@@ -3284,10 +2854,7 @@ Jac(integertype N, DenseMat J, RhsFn f, void *f_data,
 	step_fraction = pThis->cvode_step_fraction;
 	pThis->rate_sim_time = pThis->cvode_rate_sim_time;
 
-	initial_rates =
-		(LDBLE *) pThis->PHRQ_malloc ((size_t) n_reactions * sizeof(LDBLE));
-	if (initial_rates == NULL)
-		pThis->malloc_error();
+	initial_rates.resize(n_reactions); 
 
 	for (size_t i = 0; i < kinetics_ptr->Get_kinetics_comps().size(); i++)
 	{
@@ -3329,7 +2896,7 @@ Jac(integertype N, DenseMat J, RhsFn f, void *f_data,
 		/*
 		   error_msg("Mass balance error in jacobian", CONTINUE);
 		 */
-		initial_rates = (LDBLE *) pThis->free_check_null(initial_rates);
+		initial_rates.clear();
 		return;
 	}
 	pThis->run_reactions_iterations += pThis->iterations;
@@ -3401,7 +2968,7 @@ Jac(integertype N, DenseMat J, RhsFn f, void *f_data,
 				pThis->cvode_error = TRUE;
 				if (count_cvode_errors > 30)
 				{
-					initial_rates = (LDBLE *) pThis->free_check_null(initial_rates);
+					initial_rates.clear();
 					return;
 				}
 				pThis->run_reactions_iterations += pThis->iterations;
@@ -3432,7 +2999,7 @@ Jac(integertype N, DenseMat J, RhsFn f, void *f_data,
 		cxxKineticsComp * kinetics_comp_ptr = &(kinetics_ptr->Get_kinetics_comps()[i]);
 		kinetics_comp_ptr->Set_moles(0);
 	}
-	initial_rates = (LDBLE *) pThis->free_check_null(initial_rates);
+	initial_rates.clear();
 	return;
 }
 
diff --git a/mainsubs.cpp b/mainsubs.cpp
index ee53a2cd..0f1c714a 100644
--- a/mainsubs.cpp
+++ b/mainsubs.cpp
@@ -17,6 +17,14 @@
 #include <windows.h>
 #endif
 
+#if defined(PHREEQCI_GUI)
+#ifdef _DEBUG
+#define new DEBUG_NEW
+#undef THIS_FILE
+static char THIS_FILE[] = __FILE__;
+#endif
+#endif
+
 /* ---------------------------------------------------------------------- */
 void Phreeqc::
 initialize(void)
@@ -25,239 +33,35 @@ initialize(void)
 /*
  *   Initialize global variables
  */
-	struct logk *logk_ptr;
-	char token[MAX_LENGTH];
-
-	moles_per_kilogram_string = string_duplicate("Mol/kgw");
-	pe_string = string_duplicate("pe");
-/*
- *   Initialize advection
- */
-	advection_punch = (int *) PHRQ_malloc(sizeof(int));
-	if (advection_punch == NULL)
-		malloc_error();
-	advection_punch[0] = TRUE;
-	advection_print = (int *) PHRQ_malloc(sizeof(int));
-	if (advection_print == NULL)
-		malloc_error();
-	advection_print[0] = TRUE;
+	moles_per_kilogram_string = "Mol/kgw";
 /*
  *   Allocate space
  */
-	cell_data_max_cells = count_cells + 2;
-	space((void **) ((void *) &cell_data), INIT, &cell_data_max_cells,
-		  sizeof(struct cell_data));
-	for (int i = 0; i < cell_data_max_cells; i++)
-	{
-		cell_data[i].length = 1.0;
-		cell_data[i].mid_cell_x = 1.0;
-		cell_data[i].disp = 1.0;
-		cell_data[i].temp = 25.0;
-		cell_data[i].por = 0.1;
-		cell_data[i].por_il = 0.01;
-		cell_data[i].potV = 0;
-		cell_data[i].punch = FALSE;
-		cell_data[i].print = FALSE;
-	}
+	cell_data.resize((size_t)count_cells + 2); // initialized by global_structures.h
 
-	space((void **) ((void *) &elements), INIT, &max_elements,
-		  sizeof(struct element *));
-
-	space((void **) ((void *) &elt_list), INIT, &max_elts,
-		  sizeof(struct elt_list));
-
-	inverse = (struct inverse *) PHRQ_malloc((size_t) sizeof(struct inverse));
-	if (inverse == NULL) malloc_error();
 	count_inverse = 0;
 	space((void **) ((void *) &line), INIT, &max_line, sizeof(char));
 
 	space((void **) ((void *) &line_save), INIT, &max_line, sizeof(char));
 
-	space((void **) ((void *) &master), INIT, &max_master,
-		  sizeof(struct master *));
-
-	space((void **) ((void *) &mb_unknowns), INIT, &max_mb_unknowns,
-		  sizeof(struct unknown_list));
-
-	// one stag_data
-	stag_data = (struct stag_data *) PHRQ_calloc(1, sizeof(struct stag_data));
-	if (stag_data == NULL)
-		malloc_error();
-	stag_data->count_stag = 0;
-	stag_data->exch_f = 0;
-	stag_data->th_m = 0;
-	stag_data->th_im = 0;
-
-	space((void **) ((void *) &phases), INIT, &max_phases,
-		  sizeof(struct phase *));
-
-	space((void **) ((void *) &trxn.token), INIT, &max_trxn,
-		  sizeof(struct rxn_token_temp));
-
-	space((void **) ((void *) &s), INIT, &max_s, sizeof(struct species *));
-
-	space((void **) ((void *) &logk), INIT, &max_logk, sizeof(struct logk *));
-
-	space((void **) ((void *) &master_isotope), INIT, &max_master_isotope,
-		  sizeof(struct master_isotope *));
-
-/*
- *   Create hash tables
- */
-	hcreate_multi((unsigned) max_logk, &logk_hash_table);
-	hcreate_multi((unsigned) max_master_isotope, &master_isotope_hash_table);
-	hcreate_multi((unsigned) max_elements, &elements_hash_table);
-	hcreate_multi((unsigned) max_s, &species_hash_table);
-	hcreate_multi((unsigned) max_phases, &phases_hash_table);
-#ifdef SKIP_OLD_SELECTED_OUTPUT
-/*
- *   Initialize punch
- */
-	punch.in = FALSE;
-	punch.new_def = FALSE;
-
-	// one punch.totals
-	punch.count_totals = 0;
-	punch.totals =
-		(struct name_master *) PHRQ_malloc(sizeof(struct name_master));
-	if (punch.totals == NULL)
-		malloc_error();
-
-	// one punch.molalities
-	punch.count_molalities = 0;
-	punch.molalities =
-		(struct name_species *) PHRQ_malloc(sizeof(struct name_species));
-	if (punch.molalities == NULL)
-		malloc_error();
-
-	// one punch.activities
-	punch.count_activities = 0;
-	punch.activities =
-		(struct name_species *) PHRQ_malloc(sizeof(struct name_species));
-	if (punch.activities == NULL)
-		malloc_error();
-
-	// one punch.pure_phases
-	punch.count_pure_phases = 0;
-	punch.pure_phases =
-		(struct name_phase *) PHRQ_malloc(sizeof(struct name_phase));
-	if (punch.pure_phases == NULL)
-		malloc_error();
-
-	// one punch.si
-	punch.count_si = 0;
-	punch.si = (struct name_phase *) PHRQ_malloc(sizeof(struct name_phase));
-	if (punch.si == NULL)
-		malloc_error();
-
-	// one punch.gases
-	punch.count_gases = 0;
-	punch.gases =
-		(struct name_phase *) PHRQ_malloc(sizeof(struct name_phase));
-	if (punch.gases == NULL)
-		malloc_error();
-
-	// one punch.s_s
-	punch.count_s_s = 0;
-	punch.s_s = (struct name_phase *) PHRQ_malloc(sizeof(struct name_phase));
-	if (punch.s_s == NULL)
-		malloc_error();
-
-	// one punch.kinetics
-	punch.count_kinetics = 0;
-	punch.kinetics =
-		(struct name_phase *) PHRQ_malloc(sizeof(struct name_phase));
-	if (punch.kinetics == NULL)
-		malloc_error();
-
-	// one punch.isotopes
-	punch.count_isotopes = 0;
-	punch.isotopes =
-		(struct name_master *) PHRQ_malloc(sizeof(struct name_master));
-	if (punch.isotopes == NULL)
-		malloc_error();
-
-	// one punch.calculate_values
-	punch.count_calculate_values = 0;
-	punch.calculate_values =
-		(struct name_master *) PHRQ_malloc(sizeof(struct name_master));
-	if (punch.calculate_values == NULL)
-		malloc_error();
-#endif
-	// one save_values
-	save_values =
-		(struct save_values *) PHRQ_malloc(sizeof(struct save_values));
-	if (save_values == NULL)
-		malloc_error();
-
-	// one rate
-	rates = (struct rate *) PHRQ_malloc(sizeof(struct rate));
-	if (rates == NULL)
-		malloc_error();
+	// one stag_data in phreeqc.h, initialized in global_structures
 
 	// user_print
-	user_print = (struct rate *) PHRQ_malloc((size_t) sizeof(struct rate));
-	if (user_print == NULL)
-		malloc_error();
-	user_print->commands = NULL;
+	user_print = new class rate;
+	user_print->name = string_hsave("User_print");
+	user_print->commands.clear();
 	user_print->linebase = NULL;
 	user_print->varbase = NULL;
 	user_print->loopbase = NULL;
-
-#ifdef SKIP
-	// user_punch
-	user_punch = (struct rate *) PHRQ_malloc((size_t) sizeof(struct rate));
-	if (user_punch == NULL)
-		malloc_error();
-	user_punch->commands = NULL;
-	user_punch->linebase = NULL;
-	user_punch->varbase = NULL;
-	user_punch->loopbase = NULL;
-	user_punch_headings = (const char **) PHRQ_malloc(sizeof(char *));
-	if (user_punch_headings == NULL)
-		malloc_error();
-	user_punch_count_headings = 0;
-#endif
-#if defined PHREEQ98
-/*
- *   user_graph
- */
-	user_graph = (struct rate *) PHRQ_malloc((size_t) sizeof(struct rate));
-	if (user_graph == NULL)
-		malloc_error();
-	user_graph->commands = NULL;
-	user_graph->linebase = NULL;
-	user_graph->varbase = NULL;
-	user_graph->loopbase = NULL;
-	user_graph_headings = (char **) PHRQ_malloc(sizeof(char *));
-	if (user_graph_headings == NULL)
-		malloc_error();
-	user_graph_count_headings = 0;
-#endif
 	/*
 	   Initialize llnl aqueous model parameters
 	 */
-	llnl_temp = (LDBLE *) PHRQ_malloc(sizeof(LDBLE));
-	if (llnl_temp == NULL)
-		malloc_error();
-	llnl_count_temp = 0;
-	llnl_adh = (LDBLE *) PHRQ_malloc(sizeof(LDBLE));
-	if (llnl_adh == NULL)
-		malloc_error();
-	llnl_count_adh = 0;
-	llnl_bdh = (LDBLE *) PHRQ_malloc(sizeof(LDBLE));
-	if (llnl_bdh == NULL)
-		malloc_error();
-	llnl_count_bdh = 0;
-	llnl_bdot = (LDBLE *) PHRQ_malloc(sizeof(LDBLE));
-	if (llnl_bdot == NULL)
-		malloc_error();
-	llnl_count_bdot = 0;
-	llnl_co2_coefs = (LDBLE *) PHRQ_malloc(sizeof(LDBLE));
-	if (llnl_co2_coefs == NULL)
-		malloc_error();
-	llnl_count_co2_coefs = 0;
+	a_llnl = b_llnl = 0.0;
     // new PBasic
+	if (basic_interpreter != NULL)
+	{
+		basic_free();
+	}
 	basic_interpreter = new PBasic(this, phrq_io);
 	// allocate one change_surf
 	change_surf =
@@ -269,61 +73,21 @@ initialize(void)
 	change_surf[0].next = TRUE;
 	change_surf[1].cell_no = -99;
 	change_surf[1].next = FALSE;
+	/*
+	* define constant named log_k
+	*/
+	class logk* logk_ptr = logk_store("XconstantX", TRUE);
+	read_log_k_only("1.0", &logk_ptr->log_k[0]);
 
 #ifdef PHREEQCI_GUI
 	g_spread_sheet.heading            = NULL;
 	g_spread_sheet.units              = NULL;
-	g_spread_sheet.count_rows         = 0;
-	g_spread_sheet.rows               = NULL;
 	g_spread_sheet.defaults.units     = NULL;
-	g_spread_sheet.defaults.count_iso = 0;
-	g_spread_sheet.defaults.iso       = NULL;
 	g_spread_sheet.defaults.redox     = NULL;
+	assert(g_spread_sheet.rows.empty());
+	assert(g_spread_sheet.defaults.iso.empty());
 #endif
 
-	/* calculate_value */
-	max_calculate_value = MAX_ELTS;
-	count_calculate_value = 0;
-	space((void **) ((void *) &calculate_value), INIT, &max_calculate_value,
-		  sizeof(struct calculate_value *));
-	hcreate_multi((unsigned) max_calculate_value,
-				  &calculate_value_hash_table);
-
-	/* isotope_ratio */
-	max_isotope_ratio = MAX_ELTS;
-	count_isotope_ratio = 0;
-	space((void **) ((void *) &isotope_ratio), INIT, &max_isotope_ratio,
-		  sizeof(struct isotope_ratio *));
-	hcreate_multi((unsigned) max_isotope_ratio, &isotope_ratio_hash_table);
-
-	/* isotope_value */
-	max_isotope_alpha = MAX_ELTS;
-	count_isotope_alpha = 0;
-	space((void **) ((void *) &isotope_alpha), INIT, &max_isotope_alpha,
-		  sizeof(struct isotope_alpha *));
-	hcreate_multi((unsigned) max_isotope_alpha, &isotope_alpha_hash_table);
-
-	/*
-	 * define constant named log_k
-	 */
-	strcpy(token, "XconstantX");
-	logk_ptr = logk_store(token, TRUE);
-	strcpy(token, "1.0");
-	read_log_k_only(token, &logk_ptr->log_k[0]);
-
-	// allocate space for copier
-	copier_init(&copy_solution);
-	copier_init(&copy_pp_assemblage);
-	copier_init(&copy_exchange);
-	copier_init(&copy_surface);
-	copier_init(&copy_ss_assemblage);
-	copier_init(&copy_gas_phase);
-	copier_init(&copy_kinetics);
-	copier_init(&copy_mix);
-	copier_init(&copy_reaction);
-	copier_init(&copy_temperature);
-	copier_init(&copy_pressure);
-
 	// Initialize cvode
 	cvode_init();
 
@@ -333,12 +97,6 @@ initialize(void)
 	// Allocate space for sit
 	sit_init();
 
-	// Allocate zeros
-	zeros = (LDBLE *) PHRQ_malloc(sizeof(LDBLE));
-	if (zeros == NULL)
-		malloc_error();
-	zeros[0] = 0.0;
-	zeros_max = 1;
 	use_kinetics_limiter = false;
 
 	return;
@@ -634,6 +392,7 @@ initial_solutions(int print)
 			int count_iterations = 0;
 			std::string input_units = solution_ref.Get_initial_data()->Get_units();
 			cxxISolution *initial_data_ptr = solution_ref.Get_initial_data();
+			density_iterations = 0;
 			for (;;)
 			{
 				prep();
@@ -650,6 +409,7 @@ initial_solutions(int print)
 					set(TRUE);
 					converge = model();
 				}
+				density_iterations++;
 				if (solution_ref.Get_initial_data()->Get_calc_density())
 				{
 					solution_ref.Set_density(calc_dens());
@@ -678,9 +438,10 @@ initial_solutions(int print)
 			add_isotopes(solution_ref);
 			punch_all();
 			print_all();
+			density_iterations = 0;
 			/* free_model_allocs(); */
 // remove pr_in
-			for (int i = 0; i < count_unknowns; i++)
+			for (size_t i = 0; i < count_unknowns; i++)
 			{
 				if (x[i]->type == SOLUTION_PHASE_BOUNDARY)
 					x[i]->phase->pr_in = false;
@@ -709,26 +470,6 @@ initial_solutions(int print)
 	initial_solution_isotopes = FALSE;
 	return (OK);
 }
-#ifdef SKIP
-/* ---------------------------------------------------------------------- */
-int Phreeqc::
-solution_mix()
-/* ---------------------------------------------------------------------- */
-{
-/*
- *   Go through list of solution_mix, mix, save solutions
- */
-	std::map<int, cxxMix>::iterator it;
-	for (it = Rxn_solution_mix_map.begin(); it != Rxn_solution_mix_map.end(); it++)
-	{
-		cxxSolution sol(Rxn_solution_map, it->second, it->second.Get_n_user(), this->phrq_io);
-		Rxn_solution_map[it->second.Get_n_user()] = sol;
-		Utilities::Rxn_copies(Rxn_solution_map, it->second.Get_n_user(), it->second.Get_n_user_end());
-	}
-	Rxn_solution_mix_map.clear();
-	return OK;
-}
-#endif
 /* ---------------------------------------------------------------------- */
 int Phreeqc::
 initial_exchangers(int print)
@@ -829,8 +570,8 @@ initial_gas_phases(int print)
 	int converge, converge1;
 	int last, n_user, print1;
 	char token[2 * MAX_LENGTH];
-	struct phase *phase_ptr;
-	struct rxn_token *rxn_ptr;
+	class phase *phase_ptr;
+	class rxn_token *rxn_ptr;
 	LDBLE lp;
 	bool PR = false;
 
@@ -898,7 +639,7 @@ initial_gas_phases(int print)
 				if (phase_ptr->in == TRUE)
 				{
 					lp = -phase_ptr->lk;
-					for (rxn_ptr = phase_ptr->rxn_x->token + 1;
+					for (rxn_ptr = &phase_ptr->rxn_x.token[0] + 1;
 						 rxn_ptr->s != NULL; rxn_ptr++)
 					{
 						lp += rxn_ptr->s->la * rxn_ptr->coef;
@@ -1032,7 +773,7 @@ reactions(void)
  */
 	int count_steps, use_mix;
 	char token[2 * MAX_LENGTH];
-	struct save save_data;
+	class save save_data;
 	LDBLE kin_time;
 	cxxKinetics *kinetics_ptr;
 
@@ -1076,7 +817,8 @@ reactions(void)
 /*
  *  save data for saving solutions
  */
-	memcpy(&save_data, &save, sizeof(struct save));
+	// memcpy(&save_data, &save, sizeof(class save));
+	save_data = save;
 	/*
 	 *Copy everything to -2
 	 */
@@ -1085,6 +827,7 @@ reactions(void)
 	rate_sim_time = 0;
 	for (reaction_step = 1; reaction_step <= count_steps; reaction_step++)
 	{
+		overall_iterations = 0;
 		sprintf(token, "Reaction step %d.", reaction_step);
 		if (reaction_step > 1 && incremental_reactions == FALSE)
 		{
@@ -1138,7 +881,8 @@ reactions(void)
 /*
  *   save end of reaction
  */
-	memcpy(&save, &save_data, sizeof(struct save));
+	// memcpy(&save, &save_data, sizeof(class save));
+	save = save_data;
 	if (use.Get_kinetics_in() == TRUE)
 	{
 		Utilities::Rxn_copy(Rxn_kinetics_map, -2, use.Get_n_kinetics_user());
@@ -1162,7 +906,7 @@ reactions(void)
 //		{	
 //			cxxGasComp *gc_ptr = &(gas_phase_ptr->Get_gas_comps()[i]);
 //			int k;
-//			struct phase *phase_ptr = phase_bsearch(gc_ptr->Get_phase_name().c_str(), &k, FALSE);
+//			class phase *phase_ptr = phase_bsearch(gc_ptr->Get_phase_name().c_str(), &k, FALSE);
 //			assert(phase_ptr);
 //			phase_ptr->pr_in = false;
 //		}
@@ -1191,8 +935,7 @@ saver(void)
 	if (save.solution == TRUE)
 	{
 		sprintf(token, "Solution after simulation %d.", simulation);
-		description_x = (char *) free_check_null(description_x);
-		description_x = string_duplicate(token);
+		description_x = token;
 		n = save.n_solution_user;
 		xsolution_save(n);
 		for (i = save.n_solution_user + 1; i <= save.n_solution_user_end; i++)
@@ -1268,7 +1011,7 @@ xexchange_save(int n_user)
  *   Save exchanger assemblage into structure exchange with user
  *   number n_user.
  */
-	int i, j;
+	size_t i, j;
 	char token[MAX_LENGTH];
 
 	LDBLE charge;
@@ -1308,7 +1051,7 @@ xexchange_save(int n_user)
 			count_elts = 0;
 			paren_count = 0;
 			charge = 0.0;
-			for (j = 0; j < count_species_list; j++)
+			for (j = 0; j < species_list.size(); j++)
 			{
 				if (species_list[j].master_s == x[i]->master[0]->s)
 				{
@@ -1350,19 +1093,19 @@ int Phreeqc::
 xgas_save(int n_user)
 /* ---------------------------------------------------------------------- */
 {
-/*
- *   Save gas composition into structure gas_phase with user
- *   number n_user.
- */
+	/*
+	 *   Save gas composition into structure gas_phase with user
+	 *   number n_user.
+	 */
 	char token[MAX_LENGTH];
 
 	if (use.Get_gas_phase_ptr() == NULL)
 		return (OK);
-	cxxGasPhase *gas_phase_ptr = use.Get_gas_phase_ptr();
+	cxxGasPhase* gas_phase_ptr = use.Get_gas_phase_ptr();
 	cxxGasPhase temp_gas_phase(*gas_phase_ptr);
-/*
- *   Store in gas_phase
- */
+	/*
+	 *   Store in gas_phase
+	 */
 	temp_gas_phase.Set_n_user(n_user);
 	temp_gas_phase.Set_n_user_end(n_user);
 	sprintf(token, "Gas phase after simulation %d.", simulation);
@@ -1370,22 +1113,38 @@ xgas_save(int n_user)
 	temp_gas_phase.Set_new_def(false);
 	temp_gas_phase.Set_solution_equilibria(false);
 	temp_gas_phase.Set_n_solution(-99);
-/*
- *   Update amounts
- */
-	for (size_t i = 0 ; i < temp_gas_phase.Get_gas_comps().size(); i++)
+	/*
+	 *   Update amounts
+	 */
+	bool PR = false;
+	if (gas_phase_ptr->Get_v_m() >= 0.01) PR = true;
+	for (size_t i = 0; i < temp_gas_phase.Get_gas_comps().size(); i++)
 	{
-		cxxGasComp * gc_ptr = &(temp_gas_phase.Get_gas_comps()[i]);
+		cxxGasComp* gc_ptr = &(temp_gas_phase.Get_gas_comps()[i]);
 		int k;
-		struct phase *phase_ptr = phase_bsearch(gc_ptr->Get_phase_name().c_str(), &k, FALSE);
+		class phase* phase_ptr = phase_bsearch(gc_ptr->Get_phase_name().c_str(), &k, FALSE);
 		assert(phase_ptr);
-		gc_ptr->Set_moles(phase_ptr->moles_x);
+		if (PR)
+		{
+			gc_ptr->Set_moles(phase_ptr->moles_x);
+			gc_ptr->Set_p(phase_ptr->p_soln_x);
+			gc_ptr->Set_phi(phase_ptr->pr_phi);
+			gc_ptr->Set_f(phase_ptr->p_soln_x * phase_ptr->pr_phi);
+		}
+		else
+		{
+			gc_ptr->Set_moles(phase_ptr->moles_x);
+			gc_ptr->Set_p(phase_ptr->p_soln_x);
+			gc_ptr->Set_phi(1.0);
+			gc_ptr->Set_f(phase_ptr->p_soln_x);
+		}
 	}
 	Rxn_gas_phase_map[n_user] = temp_gas_phase;
 
 	use.Set_gas_phase_ptr(NULL);
 	return (OK);
 }
+
 /* ---------------------------------------------------------------------- */
 int Phreeqc::
 xss_assemblage_save(int n_user)
@@ -1395,7 +1154,7 @@ xss_assemblage_save(int n_user)
  *   Save ss_assemblage composition into structure ss_assemblage with user
  *   number n_user.
  */
-	cxxSSassemblage temp_ss_assemblage;
+	cxxSSassemblage temp_ss_assemblage(this->phrq_io);
 
 	if (use.Get_ss_assemblage_ptr() == NULL)
 		return (OK);
@@ -1481,7 +1240,7 @@ xsolution_save(int n_user)
  *
  *   input:  n_user is user solution number of target
  */
-	struct master *master_i_ptr, *master_ptr;
+	class master *master_i_ptr, *master_ptr;
 /*
  *   Malloc space for solution data
  */
@@ -1513,7 +1272,7 @@ xsolution_save(int n_user)
 	 */
 	if (initial_solution_isotopes == TRUE)
 	{
-		for (int i = 0; i < count_master_isotope; i++)
+		for (int i = 0; i < (int)master_isotope.size(); i++)
 		{
 			if (master_isotope[i]->moles > 0)
 			{
@@ -1554,7 +1313,7 @@ xsolution_save(int n_user)
 /*
  *   Copy totals data
  */
-	for (int i = 0; i < count_master; i++)
+	for (int i = 0; i < (int)master.size(); i++)
 	{
 		if (master[i]->s->type == EX ||
 			master[i]->s->type == SURF || master[i]->s->type == SURF_PSI)
@@ -1583,7 +1342,7 @@ xsolution_save(int n_user)
 	}
 	if (pitzer_model == TRUE || sit_model == TRUE)
 	{
-		for (int j = 0; j < count_s_x; j++)
+		for (int j = 0; j < (int)this->s_x.size(); j++)
 		{
 			if (s_x[j]->lg != 0.0)
 			{
@@ -1598,53 +1357,31 @@ xsolution_save(int n_user)
 	std::map< std::string, cxxSolutionIsotope >::iterator it;
 	for (it = temp_solution.Get_isotopes().begin(); it != temp_solution.Get_isotopes().end(); it++)
 	{
-		struct master *iso_master_ptr = master_bsearch(it->second.Get_elt_name().c_str());
-		it->second.Set_total(iso_master_ptr->total);
-		if (iso_master_ptr == s_hplus->secondary)
+		class master *iso_master_ptr = master_bsearch(it->second.Get_elt_name().c_str());
+		if (iso_master_ptr != NULL)
 		{
-			it->second.Set_total(2 * mass_water_aq_x / gfw_water);
+			it->second.Set_total(iso_master_ptr->total);
+			if (iso_master_ptr == s_hplus->secondary)
+			{
+				it->second.Set_total(2 * mass_water_aq_x / gfw_water);
+			}
+			if (iso_master_ptr == s_h2o->secondary)
+			{
+				it->second.Set_total(mass_water_aq_x / gfw_water);
+			}
 		}
-		if (iso_master_ptr == s_h2o->secondary)
+		else
 		{
-			it->second.Set_total(mass_water_aq_x / gfw_water);
+			error_string = sformatf("Ignoring failed attempt to interpret %s as an isotope of element %s.",
+				it->second.Get_isotope_name().c_str(), it->second.Get_elt_name().c_str());
+			warning_msg(error_string);
 		}
 	}
-#ifdef SKIP
-/*
- * Bug-fix
- * Create and initialize intial data (this object should always be present even if it is left empty)
- */
- 
-   temp_solution.Create_initial_data();
-   cxxISolution* initialData = temp_solution.Get_initial_data();
-
-   initialData->Set_units( "Mol/kgw" );
-
-   // Copy totals to initialdata when present
-   if ( !temp_solution.Get_totals().empty() )
-   {
-      cxxNameDouble& totals = temp_solution.Get_totals();
-
-      for (cxxNameDouble::iterator jit = totals.begin(); jit != totals.end(); jit++)
-      {
-         std::string compName( jit->first );
-         double compConc = jit->second;
-
-         SolutionCompMap& comps = initialData->Get_comps();
-
-         cxxISolutionComp& tempComp = comps[ compName ];
-
-         tempComp.Set_description( compName.c_str() );
-         tempComp.Set_input_conc( compConc / temp_solution.Get_mass_water());
-         tempComp.Set_units( initialData->Get_units().c_str() );
-      }
-   } 
-#endif 
    if (this->save_species)
    {
 	   // saves mol/L
 	   temp_solution.Get_species_map().clear();
-	   for (int i = 0; i < this->count_s_x; i++)
+	   for (int i = 0; i < (int)this->s_x.size(); i++)
 	   {
 		   if (s_x[i]->type <= H2O)
 		   {
@@ -1653,13 +1390,22 @@ xsolution_save(int n_user)
 	   }	 
 	   // saves gamma
 	   temp_solution.Get_log_gamma_map().clear();
-	   for (int i = 0; i < this->count_s_x; i++)
+	   for (int i = 0; i < (int)this->s_x.size(); i++)
 	   {
 		   if (s_x[i]->type <= H2O)
 		   {
 			   temp_solution.Get_log_gamma_map()[s_x[i]->number] = s_x[i]->lg;
 		   }
 	   }
+	   // saves molalities
+	   temp_solution.Get_log_molalities_map().clear();
+	   for (int i = 0; i < (int)this->s_x.size(); i++)
+	   {
+		   if (s_x[i]->type <= H2O)
+		   {
+			   temp_solution.Get_log_molalities_map()[s_x[i]->number] = s_x[i]->lm;
+		   }
+	   }
    }
 /*
  *   Save solution
@@ -1709,6 +1455,8 @@ xsurface_save(int n_user)
 		if (x[i]->type == SURFACE)
 		{
 			cxxSurfaceComp *comp_ptr = temp_surface.Find_comp(x[i]->surface_comp);
+			if (comp_ptr == NULL)
+				continue; // appt in transport with different mobile and stagnant surfaces
 			assert(comp_ptr);
 			comp_ptr->Set_la(x[i]->master[0]->s->la);
 			comp_ptr->Set_moles(0.);
@@ -1718,7 +1466,7 @@ xsurface_save(int n_user)
 			count_elts = 0;
 			paren_count = 0;
 			charge = 0.0;
-			for (int j = 0; j < count_species_list; j++)
+			for (int j = 0; j < (int)species_list.size(); j++)
 			{
 				if (species_list[j].master_s == x[i]->master[0]->s)
 				{
@@ -1738,6 +1486,8 @@ xsurface_save(int n_user)
 		else if (x[i]->type == SURFACE_CB && (use.Get_surface_ptr()->Get_type() == cxxSurface::DDL || use.Get_surface_ptr()->Get_type() == cxxSurface::CCM))
 		{
 			cxxSurfaceCharge *charge_ptr = temp_surface.Find_charge(x[i]->surface_charge);
+			if (charge_ptr == NULL)
+				continue; // appt in transport with different mobile and stagnant surfaces
 			assert(charge_ptr);
 			charge_ptr->Set_charge_balance(x[i]->f);
 			charge_ptr->Set_la_psi(x[i]->master[0]->s->la);
@@ -1794,7 +1544,7 @@ xsurface_save(int n_user)
 		{
 			cxxSurfaceCharge & charge_ref = surface_ptr->Get_surface_charges()[i];
 			double mass_water_surface = charge_ref.Get_mass_water();
-			for (int j = 0; j < count_s_x; j++)
+			for (int j = 0; j < (int)this->s_x.size(); j++)
 			{
 				if (s_x[j]->type > H2O)
 					continue;
@@ -1802,7 +1552,6 @@ xsurface_save(int n_user)
 				double moles_excess = mass_water_aq_x * molality * charge_ref.Get_g_map()[s_x[j]->z].Get_g();
 				double moles_surface = mass_water_surface * molality + moles_excess;
 				charge_ref.Get_dl_species_map()[s_x[j]->number] = moles_surface/mass_water_surface;
-//#ifdef SKIP
 				double g = charge_ref.Get_g_map()[s_x[j]->z].Get_g();
 				//double moles_excess = mass_water_aq_x * molality * (g * s_x[j]->erm_ddl +
 				//	mass_water_surface /
@@ -1818,9 +1567,6 @@ xsurface_save(int n_user)
 				moles_excess = mass_water_aq_x * molality * g;
 				double c = (mass_water_surface * molality + moles_excess) / mass_water_surface;
 				charge_ref.Get_dl_species_map()[s_x[j]->number] = c;
-
-
-//#endif
 			}
 			//charge_ref.Get_dl_species_map()[s_h2o->number] = 0.0;
 			charge_ref.Get_dl_species_map()[s_h2o->number] = 1.0/gfw_water;
@@ -2001,7 +1747,7 @@ step_save_exch(int n_user)
 	}
 
 	// Set exchange total in one component
-	for (int i = 0; i < count_master; i++)
+	for (int i = 0; i < (int)master.size(); i++)
 	{
 		if (master[i]->s->type != EX)
 			continue;
@@ -2046,7 +1792,7 @@ step_save_surf(int n_user)
 		return (OK);
 	Utilities::Rxn_copy(Rxn_surface_map, use.Get_surface_ptr()->Get_n_user(), n_user);
 	cxxSurface *surface_ptr = Utilities::Rxn_find(Rxn_surface_map, n_user);
-	for (int i = 0; i < count_master; i++)
+	for (int i = 0; i < (int)master.size(); i++)
 	{
 		if (master[i]->s->type != SURF)
 			continue;
@@ -2103,286 +1849,164 @@ int Phreeqc::
 copy_entities(void)
 /* ---------------------------------------------------------------------- */
 {
-	int i, j, return_value;
-	int verbose;
-
-	verbose = FALSE;
+	int return_value;
 	return_value = OK;
-	if (copy_solution.count > 0)
+	for (size_t j = 0; j < copy_solution.n_user.size(); j++)
 	{
-		for (j = 0; j < copy_solution.count; j++)
+		if (Utilities::Rxn_find(Rxn_solution_map, copy_solution.n_user[j]) != NULL)
 		{
-			if (Utilities::Rxn_find(Rxn_solution_map, copy_solution.n_user[j]) != NULL)
+			for (size_t i = copy_solution.start[j]; i <= copy_solution.end[j]; i++)
 			{
-				for (i = copy_solution.start[j]; i <= copy_solution.end[j];
-					i++)
-				{
-					if (i == copy_solution.n_user[j])
-						continue;
-					Utilities::Rxn_copy(Rxn_solution_map, copy_solution.n_user[j], i);
-				}
-			}
-			else
-			{
-				if (verbose == TRUE)
-				{
-					warning_msg("SOLUTION to copy not found.");
-					return_value = ERROR;
-				}
-			}
-		}
-	}
-	if (copy_pp_assemblage.count > 0)
-	{
-		for (j = 0; j < copy_pp_assemblage.count; j++)
-		{
-			if (Utilities::Rxn_find(Rxn_pp_assemblage_map, copy_pp_assemblage.n_user[j]) != NULL)
-			{
-				for (i = copy_pp_assemblage.start[j];
-					i <= copy_pp_assemblage.end[j]; i++)
-				{
-					if (i == copy_pp_assemblage.n_user[j])
-						continue;
-					Utilities::Rxn_copy(Rxn_pp_assemblage_map, copy_pp_assemblage.n_user[j], i);
-				}
-			}
-			else
-			{
-				if (verbose == TRUE)
-				{
-					warning_msg("EQUILIBRIUM_PHASES to copy not found.");
-					return_value = ERROR;
-				}
-			}
-		}
-	}
-	if (copy_reaction.count > 0)
-	{
-		for (j = 0; j < copy_reaction.count; j++)
-		{
-			if (Utilities::Rxn_find(Rxn_reaction_map, copy_reaction.n_user[j]) != NULL)
-			{
-				for (i = copy_reaction.start[j]; i <= copy_reaction.end[j]; i++)
-				{
-					if (i == copy_reaction.n_user[j])
-						continue;
-					Utilities::Rxn_copy(Rxn_reaction_map, copy_reaction.n_user[j], i);
-				}
-			}
-			else
-			{
-				if (verbose == TRUE)
-				{
-					warning_msg("REACTION to copy not found.");
-					return_value = ERROR;
-				}
-			}
-		}
-	}
-	if (copy_mix.count > 0)
-	{
-		for (j = 0; j < copy_mix.count; j++)
-		{
-			if (Utilities::Rxn_find(Rxn_mix_map, copy_mix.n_user[j]) != NULL)
-			{
-				for (i = copy_mix.start[j]; i <= copy_mix.end[j]; i++)
-				{
-					if (i != copy_mix.n_user[j])
-					{
-						Utilities::Rxn_copy(Rxn_mix_map, copy_mix.n_user[j], i);
-					}
-				}
-			}
-			else
-			{
-				if (verbose == TRUE)
-				{
-					warning_msg("Mix to copy not found.");
-					return_value = ERROR;
-				}
+				if (i == copy_solution.n_user[j])
+					continue;
+				Utilities::Rxn_copy(Rxn_solution_map, copy_solution.n_user[j], (int)i);
 			}
 		}
 	}
+	copier_clear(&copy_solution);
 
-	if (copy_exchange.count > 0)
+	for (size_t j = 0; j < copy_pp_assemblage.n_user.size(); j++)
 	{
-		for (j = 0; j < copy_exchange.count; j++)
+		if (Utilities::Rxn_find(Rxn_pp_assemblage_map, copy_pp_assemblage.n_user[j]) != NULL)
 		{
-			if (Utilities::Rxn_find(Rxn_exchange_map, copy_exchange.n_user[j]) != NULL)
+			for (size_t i = copy_pp_assemblage.start[j]; i <= copy_pp_assemblage.end[j]; i++)
 			{
-				for (i = copy_exchange.start[j]; i <= copy_exchange.end[j];
-					i++)
-				{
-					if (i == copy_exchange.n_user[j])
-						continue;
-					Utilities::Rxn_copy(Rxn_exchange_map, copy_exchange.n_user[j], i);
-				}
-			}
-			else
-			{
-				if (verbose == TRUE)
-				{
-					warning_msg("EXCHANGE to copy not found.");
-					return_value = ERROR;
-				}
-			}
-		}
-	}
-	if (copy_surface.count > 0)
-	{
-		for (j = 0; j < copy_surface.count; j++)
-		{
-			if (Utilities::Rxn_find(Rxn_surface_map, copy_surface.n_user[j]) != NULL)
-			{
-				for (i = copy_surface.start[j]; i <= copy_surface.end[j]; i++)
-				{
-					if (i == copy_surface.n_user[j])
-						continue;
-					Utilities::Rxn_copy(Rxn_surface_map, copy_surface.n_user[j], i);
-				}
-			}
-			else
-			{
-				if (verbose == TRUE)
-				{
-					warning_msg("SURFACE to copy not found.");
-					return_value = ERROR;
-				}
+				if (i == copy_pp_assemblage.n_user[j])
+					continue;
+				Utilities::Rxn_copy(Rxn_pp_assemblage_map, copy_pp_assemblage.n_user[j], (int)i);
 			}
 		}
 	}
+	copier_clear(&copy_pp_assemblage);
 
-	if (copy_temperature.count > 0)
+	for (size_t j = 0; j < copy_reaction.n_user.size(); j++)
 	{
-		for (j = 0; j < copy_temperature.count; j++)
+		if (Utilities::Rxn_find(Rxn_reaction_map, copy_reaction.n_user[j]) != NULL)
 		{
-			if (Utilities::Rxn_find(Rxn_temperature_map, copy_temperature.n_user[j]) != NULL)
+			for (size_t i = copy_reaction.start[j]; i <= copy_reaction.end[j]; i++)
 			{
-				for (i = copy_temperature.start[j]; i <= copy_temperature.end[j]; i++)
-				{
-					if (i != copy_temperature.n_user[j])
-					{
-						Utilities::Rxn_copy(Rxn_temperature_map, copy_temperature.n_user[j], i);
-					}
-				}
+				if (i == copy_reaction.n_user[j])
+					continue;
+				Utilities::Rxn_copy(Rxn_reaction_map, copy_reaction.n_user[j], (int)i);
 			}
-			else
+		}
+	}
+	copier_clear(&copy_reaction);
+
+	for (size_t j = 0; j < copy_mix.n_user.size(); j++)
+	{
+		if (Utilities::Rxn_find(Rxn_mix_map, copy_mix.n_user[j]) != NULL)
+		{
+			for (size_t i = copy_mix.start[j]; i <= copy_mix.end[j]; i++)
 			{
-				if (verbose == TRUE)
+				if (i != copy_mix.n_user[j])
 				{
-					warning_msg("temperature to copy not found.");
-					return_value = ERROR;
+					Utilities::Rxn_copy(Rxn_mix_map, copy_mix.n_user[j], (int)i);
 				}
 			}
 		}
 	}
-	if (copy_pressure.count > 0)
+	copier_clear(&copy_mix);
+
+	for (size_t j = 0; j < copy_exchange.n_user.size(); j++)
 	{
-		for (j = 0; j < copy_pressure.count; j++)
+		if (Utilities::Rxn_find(Rxn_exchange_map, copy_exchange.n_user[j]) != NULL)
 		{
-			if (Utilities::Rxn_find(Rxn_pressure_map, copy_pressure.n_user[j]) != NULL)
+			for (size_t i = copy_exchange.start[j]; i <= copy_exchange.end[j]; i++)
 			{
-				for (i = copy_pressure.start[j]; i <= copy_pressure.end[j]; i++)
-				{
-					if (i != copy_pressure.n_user[j])
-					{
-						Utilities::Rxn_copy(Rxn_pressure_map, copy_pressure.n_user[j], i);
-					}
-				}
+				if (i == copy_exchange.n_user[j]) continue;
+				Utilities::Rxn_copy(Rxn_exchange_map, copy_exchange.n_user[j], (int)i);
 			}
-			else
+		}
+	}
+	copier_clear(&copy_exchange);
+
+	for (size_t j = 0; j < copy_surface.n_user.size(); j++)
+	{
+		if (Utilities::Rxn_find(Rxn_surface_map, copy_surface.n_user[j]) != NULL)
+		{
+			for (size_t i = copy_surface.start[j]; i <= copy_surface.end[j]; i++)
 			{
-				if (verbose == TRUE)
+				if (i == copy_surface.n_user[j])
+					continue;
+				Utilities::Rxn_copy(Rxn_surface_map, copy_surface.n_user[j], (int)i);
+			}
+		}
+	}
+	copier_clear(&copy_surface);
+
+	for (size_t j = 0; j < copy_temperature.n_user.size(); j++)
+	{
+		if (Utilities::Rxn_find(Rxn_temperature_map, copy_temperature.n_user[j]) != NULL)
+		{
+			for (size_t i = copy_temperature.start[j]; i <= copy_temperature.end[j]; i++)
+			{
+				if (i != copy_temperature.n_user[j])
 				{
-					warning_msg("pressure to copy not found.");
-					return_value = ERROR;
+					Utilities::Rxn_copy(Rxn_temperature_map, copy_temperature.n_user[j], (int)i);
 				}
 			}
 		}
 	}
-	if (copy_gas_phase.count > 0)
+	copier_clear(&copy_temperature);
+
+	for (size_t j = 0; j < copy_pressure.n_user.size(); j++)
 	{
-		for (j = 0; j < copy_gas_phase.count; j++)
+		if (Utilities::Rxn_find(Rxn_pressure_map, copy_pressure.n_user[j]) != NULL)
 		{
-			if (Utilities::Rxn_find(Rxn_gas_phase_map, copy_gas_phase.n_user[j]) != NULL)
+			for (size_t i = copy_pressure.start[j]; i <= copy_pressure.end[j]; i++)
 			{
-				for (i = copy_gas_phase.start[j]; i <= copy_gas_phase.end[j];
-					i++)
+				if (i != copy_pressure.n_user[j])
 				{
-					if (i == copy_gas_phase.n_user[j])
-						continue;
-					Utilities::Rxn_copy(Rxn_gas_phase_map, copy_gas_phase.n_user[j], i);
-				}
-			}
-			else
-			{
-				if (verbose == TRUE)
-				{
-					warning_msg("EXCHANGE to copy not found.");
-					return_value = ERROR;
+					Utilities::Rxn_copy(Rxn_pressure_map, copy_pressure.n_user[j], (int)i);
 				}
 			}
 		}
 	}
-	if (copy_kinetics.count > 0)
+	copier_clear(&copy_pressure);
+
+	for (size_t j = 0; j < copy_gas_phase.n_user.size(); j++)
 	{
-		for (j = 0; j < copy_kinetics.count; j++)
+		if (Utilities::Rxn_find(Rxn_gas_phase_map, copy_gas_phase.n_user[j]) != NULL)
 		{
-			if (Utilities::Rxn_find(Rxn_kinetics_map, copy_kinetics.n_user[j]) != NULL)
+			for (size_t i = copy_gas_phase.start[j]; i <= copy_gas_phase.end[j]; i++)
 			{
-				for (i = copy_kinetics.start[j]; i <= copy_kinetics.end[j];
-					i++)
-				{
-					if (i == copy_kinetics.n_user[j])
-						continue;
-					Utilities::Rxn_copy(Rxn_kinetics_map, copy_kinetics.n_user[j], i);
-				}
-			}
-			else
-			{
-				if (verbose == TRUE)
-				{
-					warning_msg("KINETICS to copy not found.");
-					return_value = ERROR;
-				}
+				if (i == copy_gas_phase.n_user[j])
+					continue;
+				Utilities::Rxn_copy(Rxn_gas_phase_map, copy_gas_phase.n_user[j], (int)i);
 			}
 		}
 	}
-	if (copy_ss_assemblage.count > 0)
+	copier_clear(&copy_gas_phase);
+
+	for (size_t j = 0; j < copy_kinetics.n_user.size(); j++)
 	{
-		for (j = 0; j < copy_ss_assemblage.count; j++)
+		if (Utilities::Rxn_find(Rxn_kinetics_map, copy_kinetics.n_user[j]) != NULL)
 		{
-			if (Utilities::Rxn_find(Rxn_ss_assemblage_map, copy_ss_assemblage.n_user[j]) != NULL)
+			for (size_t i = copy_kinetics.start[j]; i <= copy_kinetics.end[j]; i++)
 			{
-				for (i = copy_ss_assemblage.start[j];
-					i <= copy_ss_assemblage.end[j]; i++)
-				{
-					if (i == copy_ss_assemblage.n_user[j])
-						continue;
-					Utilities::Rxn_copy(Rxn_ss_assemblage_map, copy_ss_assemblage.n_user[j], i);
-				}
-			}
-			else
-			{
-				if (verbose == TRUE)
-				{
-					warning_msg("SOLID_SOLUTIONS to copy not found.");
-					return_value = ERROR;
-				}
+				if (i == copy_kinetics.n_user[j])
+					continue;
+				Utilities::Rxn_copy(Rxn_kinetics_map, copy_kinetics.n_user[j], (int)i);
 			}
 		}
 	}
-	copy_solution.count = 0;
-	copy_pp_assemblage.count = 0;
-	copy_exchange.count = 0;
-	copy_surface.count = 0;
-	copy_ss_assemblage.count = 0;
-	copy_gas_phase.count = 0;
-	copy_kinetics.count = 0;
-	copy_mix.count = 0;
-	copy_reaction.count = 0;
-	copy_temperature.count = 0;
-	copy_pressure.count = 0;
+	copier_clear(&copy_kinetics);
+
+	for (size_t j = 0; j < copy_ss_assemblage.n_user.size(); j++)
+	{
+		if (Utilities::Rxn_find(Rxn_ss_assemblage_map, copy_ss_assemblage.n_user[j]) != NULL)
+		{
+			for (size_t i = copy_ss_assemblage.start[j]; i <= copy_ss_assemblage.end[j]; i++)
+			{
+				if (i == copy_ss_assemblage.n_user[j])
+					continue;
+				Utilities::Rxn_copy(Rxn_ss_assemblage_map, copy_ss_assemblage.n_user[j], (int)i);
+			}
+		}
+	}
+	copier_clear(&copy_ss_assemblage);
+
 	new_copy = FALSE;
 	return return_value;
 }
@@ -2419,12 +2043,10 @@ run_simulations(void)
 /* ---------------------------------------------------------------------- */
 {
 	char token[MAX_LENGTH];
-//#ifdef SKIP_KEEP
 #if defined(_MSC_VER) && (_MSC_VER < 1900)  // removed in vs2015
 	unsigned int old_exponent_format;
 	old_exponent_format = _set_output_format(_TWO_DIGIT_EXPONENT);
 #endif
-//#endif
 /*
  *   Prepare error handling
  */
@@ -2435,7 +2057,38 @@ run_simulations(void)
  */
 		for (simulation = 1;; simulation++)
 		{
-
+#ifdef TEST_COPY_OPERATOR
+			{
+				//int simulation_save = simulation;
+				Phreeqc phreeqc_new;
+				phreeqc_new = *this;
+				PHRQ_io *temp_io = this->phrq_io;
+				std::vector<std::ostream *> so_ostreams;
+				{
+					std::map<int, SelectedOutput>::iterator so_it = this->SelectedOutput_map.begin();
+					for (; so_it != this->SelectedOutput_map.end(); so_it++)
+					{
+						so_ostreams.push_back(so_it->second.Get_punch_ostream());
+						so_it->second.Set_punch_ostream(NULL);
+					}
+				}
+				this->clean_up();
+				this->init();
+				this->initialize();
+				this->phrq_io = temp_io;
+				this->InternalCopy(&phreeqc_new);		
+				{
+					size_t i = 0;
+					std::map<int, SelectedOutput>::iterator so_it = this->SelectedOutput_map.begin();
+					for (; so_it != this->SelectedOutput_map.end(); so_it++)
+					{
+						so_it->second.Set_punch_ostream(so_ostreams[i++]);
+					}
+				}
+				//this->simulation = simulation_save;
+				//delete phreeqc_new.Get_phrq_io();
+			}
+#endif
 #if defined PHREEQ98
 			AddSeries = !connect_simulations;
 #endif
@@ -2450,19 +2103,16 @@ run_simulations(void)
 			if (read_input() == EOF)
 				break;
 
-			if (title_x != NULL)
+			if (title_x.size() > 0)
 			{
 				sprintf(token, "TITLE");
 				dup_print(token, TRUE);
 				if (pr.headings == TRUE)
-					output_msg(sformatf( "%s\n\n", title_x));
+				{
+					output_msg(sformatf("%s\n\n", title_x.c_str()));
+				}
 			}
 			tidy_model();
-#ifdef PHREEQ98
-			if (!phreeq98_debug)
-			{
-#endif
-
 /*
  *   Calculate distribution of species for initial solutions
  */
@@ -2537,9 +2187,6 @@ run_simulations(void)
 			dup_print("End of simulation.", TRUE);
 			output_flush();
 			error_flush();
-#ifdef PHREEQ98
-		}						/* if (!phreeq98_debug) */
-#endif
 		}
 	}
 	catch (const PhreeqcStop&)
@@ -2586,9 +2233,11 @@ do_status(void)
 			screen_msg("\n");
 		}
 		//pr.headings = TRUE; // set in class_main; not set for IPhreeqc
-		LDBLE ext = (double) clock() / CLOCKS_PER_SEC;
+#ifndef TESTING
+		LDBLE ext = (double)clock() / CLOCKS_PER_SEC;
 		dup_print(sformatf("End of Run after %g Seconds.", ext), TRUE);
 		screen_msg(sformatf("\nEnd of Run after %g Seconds.\n", ext));
+#endif
 // appt this gives output when the charts are active...
 		phrq_io->output_flush();
 		phrq_io->error_flush();
@@ -2633,6 +2282,11 @@ save_init(int i)
 void
 Phreeqc::do_mixes(void)
 {
+	bool surf, exch, kin, min;
+	surf = (Rxn_surface_mix_map.size() > 0);
+	exch = (Rxn_exchange_mix_map.size() > 0);
+	kin = (Rxn_kinetics_mix_map.size() > 0);
+	min = (Rxn_pp_assemblage_mix_map.size() > 0);
 	Utilities::Rxn_mix(Rxn_solution_mix_map, Rxn_solution_map, this);
 	Utilities::Rxn_mix(Rxn_exchange_mix_map, Rxn_exchange_map, this);
 	Utilities::Rxn_mix(Rxn_gas_phase_mix_map, Rxn_gas_phase_map, this);
@@ -2640,4 +2294,8 @@ Phreeqc::do_mixes(void)
 	Utilities::Rxn_mix(Rxn_pp_assemblage_mix_map, Rxn_pp_assemblage_map, this);
 	Utilities::Rxn_mix(Rxn_ss_assemblage_mix_map, Rxn_ss_assemblage_map, this);
 	Utilities::Rxn_mix(Rxn_surface_mix_map, Rxn_surface_map, this);
+	if (exch || kin) update_kin_exchange();
+	if (exch || min) update_min_exchange();
+	if (surf || min) update_min_surface();
+	if (surf || kin) update_kin_surface();
 }
diff --git a/model.cpp b/model.cpp
index 818bfdff..1d31226a 100644
--- a/model.cpp
+++ b/model.cpp
@@ -8,6 +8,14 @@
 #include "SSassemblage.h"
 #include "Solution.h"
 
+#if defined(PHREEQCI_GUI)
+#ifdef _DEBUG
+#define new DEBUG_NEW
+#undef THIS_FILE
+static char THIS_FILE[] = __FILE__;
+#endif
+#endif
+
 /* ---------------------------------------------------------------------- */
 int Phreeqc::
 model(void)
@@ -53,6 +61,11 @@ model(void)
 	  input_error++;
 	  error_msg("Cannot use PITZER and SIT data blocks in same run (database + input file).", STOP);
 	}
+	if ((pitzer_model == TRUE || sit_model == TRUE) && llnl_temp.size() > 0)
+	{
+		input_error++;
+		error_msg("Cannot use LLNL_AQUEOUS_MODEL_PARAMETERS with PITZER or SIT data blocks in same run (database + input file).", STOP);
+	}
 	if (pitzer_model == TRUE)
 	{
 
@@ -96,6 +109,7 @@ model(void)
 			PhreeqcIWait(this);
 #endif
 			iterations++;
+			overall_iterations++;
 			if (iterations > itmax - 1 && debug_model == FALSE
 				&& pr.logfile == TRUE)
 			{
@@ -133,6 +147,7 @@ model(void)
 			{
 				jacobian_sums();
 				numerical_jacobian();
+
 			}
 /*
  *   Full matrix with pure phases
@@ -252,26 +267,6 @@ model(void)
 	return (OK);
 }
 
-#ifdef SKIP
-/* ---------------------------------------------------------------------- */
-int Phreeqc::
-adjust_step_size(void)
-/* ---------------------------------------------------------------------- */
-{
-/*
- *  Step sizes are cut down if overflow occurs in molalities
- */
-	pe_step_size_now -= (pe_step_size_now - 1.0) / 2.0;
-	step_size_now -= (step_size_now - 1.) / 2.0;
-	if (pe_step_size_now < 1.5)
-		pe_step_size_now = 1.5;
-	if (step_size_now < 1.5)
-		step_size_now = 1.5;
-	log_msg(sformatf( "\tNew step sizes: %f\t%f\t%d\n",
-			   step_size_now, pe_step_size_now, iterations));
-	return (OK);
-}
-#endif
 /* ---------------------------------------------------------------------- */
 int Phreeqc::
 check_residuals(void)
@@ -530,15 +525,15 @@ check_residuals(void)
 		{
 			if (x[i]->ss_in == FALSE)
 				continue;
-			if (x[i]->moles <= MIN_TOTAL_SS)
-				continue;
+			//if (x[i]->moles <= 1e2*MIN_TOTAL)
+			//	continue;
 			if (residual[i] >= epsilon
 				|| residual[i] <= -epsilon /* || stop_program == TRUE */ )
 			{
 				error_string = sformatf(
 						"%20s Total moles in solid solution has not converged. "
-						"\tResidual: %e\n", x[i]->description,
-						(double) residual[i]);
+						"\tResidual: %e  %e\n", x[i]->description,
+						(double) residual[i], x[i]->moles);
 				error_msg(error_string, CONTINUE);
 			}
 		}
@@ -561,14 +556,14 @@ gammas(LDBLE mu)
  */
 	int i, j;
 	int ifirst, ilast;
-	LDBLE d1, d2, d3, f, a_llnl, b_llnl, bdot_llnl, log_g_co2, dln_g_co2, c2_llnl;
+	LDBLE f, log_g_co2, dln_g_co2, c2_llnl;
 
 	LDBLE c1, c2, a, b;
 	LDBLE muhalf, equiv;
 	/* Initialize */
 	if (mu <= 0) mu = 1e-10;
 	if (pitzer_model == TRUE)
-		return gammas_pz();
+		return gammas_pz(true);
 	if (sit_model == TRUE)
 		return gammas_sit();
 	a_llnl = b_llnl = bdot_llnl = log_g_co2 = dln_g_co2 = c2_llnl = 0;
@@ -583,17 +578,17 @@ gammas(LDBLE mu)
 	/*
 	 *   LLNL temperature dependence
 	 */
-	if (llnl_count_temp > 0)
+	if (llnl_temp.size() > 0)
 	{
 		ifirst = 0;
-		ilast = llnl_count_temp;
-		if (tc_x < llnl_temp[0] || tc_x > llnl_temp[llnl_count_temp - 1])
+		ilast = (int)llnl_temp.size();
+		if (tc_x < llnl_temp[0] || tc_x > llnl_temp[llnl_temp.size() - 1])
 		{
 			error_msg
 				("Temperature out of range of LLNL_AQUEOUS_MODEL parameters",
 				 STOP);
 		}
-		for (i = 0; i < llnl_count_temp; i++)
+		for (i = 0; i < (int)llnl_temp.size(); i++)
 		{
 			if (tc_x >= llnl_temp[i])
 				ifirst = i;
@@ -642,7 +637,7 @@ gammas(LDBLE mu)
 						  (2 * muhalf * (muhalf + 1.0) * (muhalf + 1.0)) -
 						  0.3);
 	c2 = -a / (2 * muhalf);
-	if (llnl_count_temp > 0)
+	if (llnl_temp.size() > 0)
 	{
 		c2_llnl = -a_llnl / (2 * muhalf);
 	}
@@ -650,7 +645,7 @@ gammas(LDBLE mu)
 /*
  *   Calculate activity coefficients
  */
-	for (i = 0; i < count_s_x; i++)
+	for (i = 0; i < (int)this->s_x.size(); i++)
 	{
 		switch (s_x[i]->gflag)
 		{
@@ -681,105 +676,102 @@ gammas(LDBLE mu)
 /*
  *   Find CEC
  *   z contains charge of cation for exchange species, alk contains cec
+ *   correct activity for Gapon-type exchange eqns: Ca0.5X uses (gamma_Ca)^0.5
  */
-/* !!!!! */
-			for (j = 1; s_x[i]->rxn_x->token[j].s != NULL; j++)
+			if (calculating_deriv)
+				continue;
 			{
-				if (s_x[i]->rxn_x->token[j].s->type == EX)
+				LDBLE coef = 0, z = 0;
+				for (j = 1; s_x[i]->rxn_x.token[j].s != NULL; j++)
 				{
-					s_x[i]->alk =
-						s_x[i]->rxn_x->token[j].s->primary->unknown->moles;
-					break;
+					if (s_x[i]->rxn_x.token[j].s->type == EX)
+					{
+						s_x[i]->alk =
+							s_x[i]->rxn_x.token[j].s->primary->unknown->moles;
+						//break;
+					}
+					else if (s_x[i]->rxn_x.token[j].s->type <= HPLUS)
+					{
+						coef = s_x[i]->rxn_x.token[j].coef;
+						z = s_x[i]->rxn_x.token[j].s->z;
+					}
 				}
-			}
-			if (s_x[i]->exch_gflag == 1 && s_x[i]->alk > 0)
-			{
-				/* Davies */
-				d1 = s_x[i]->lg;
-				s_x[i]->lg = -s_x[i]->equiv * s_x[i]->equiv * a *
-					(muhalf / (1.0 + muhalf) - 0.3 * mu) +
-					log10(fabs(s_x[i]->equiv) / s_x[i]->alk);
-				if (s_x[i]->a_f && s_x[i]->primary == NULL)
+				if (!use.Get_exchange_ptr()->Get_pitzer_exchange_gammas())
 				{
-					d2 = s_x[i]->moles * s_x[i]->equiv / s_x[i]->alk;
-					if (d2 > 1) d2 = 1;
-					d2 = s_x[i]->lg - s_x[i]->a_f * (1 - d2);
-					d3 = 0.89;
-					if (iterations < 10) d3 = 0.7; else d3 = 0.89;
-					s_x[i]->lg = d3 * d1 + (1 - d3) * d2;
-				}
-				s_x[i]->dg =
-					c1 * s_x[i]->equiv * s_x[i]->equiv * s_x[i]->moles;
-			}
-			else if (s_x[i]->exch_gflag == 2 && s_x[i]->alk > 0)
-			{
-				/* Extended D-H, WATEQ D-H */
-				d1 = s_x[i]->lg;
-				s_x[i]->lg = -a * muhalf * s_x[i]->equiv * s_x[i]->equiv /
-					(1.0 + s_x[i]->dha * b * muhalf) + s_x[i]->dhb * mu +
-					log10(fabs(s_x[i]->equiv) / s_x[i]->alk);
-				if (s_x[i]->a_f && s_x[i]->primary == NULL)
-				{
-					d2 = s_x[i]->moles * s_x[i]->equiv / s_x[i]->alk;
-					if (d2 > 1) d2 = 1;
-					d2 = s_x[i]->lg - s_x[i]->a_f * (1 - d2);
-					d3 = 0.89;
-					if (iterations < 10) d3 = 0.7; else d3 = 0.89;
-					s_x[i]->lg = d3 * d1 + (1 - d3) * d2;
-				}
-				s_x[i]->dg = (c2 * s_x[i]->equiv * s_x[i]->equiv /
-							  ((1.0 + s_x[i]->dha * b * muhalf) * (1.0 +
-																   s_x[i]->
-																   dha * b *
-																   muhalf)) +
-							  s_x[i]->dhb) * LOG_10 * s_x[i]->moles;
-			}
-			else if (s_x[i]->exch_gflag == 7 && s_x[i]->alk > 0)
-			{
-				if (llnl_count_temp > 0)
-				{
-					s_x[i]->lg =
-						-a_llnl * muhalf * s_x[i]->equiv * s_x[i]->equiv /
-						(1.0 + s_x[i]->dha * b_llnl * muhalf) +
-						bdot_llnl * mu +
-						log10(fabs(s_x[i]->equiv) / s_x[i]->alk);
-					s_x[i]->dg =
-						(c2_llnl * s_x[i]->equiv * s_x[i]->equiv /
-						 ((1.0 + s_x[i]->dha * b_llnl * muhalf) * (1.0 +
-																   s_x[i]->
-																   dha *
-																   b_llnl *
-																   muhalf)) +
-						 bdot_llnl) * LOG_10 * s_x[i]->moles;
-				}
-				else
-				{
-					error_msg("LLNL_AQUEOUS_MODEL_PARAMETERS not defined.",
-							  STOP);
-				}
-			}
-			else
-			{
-/*
- *   Master species is a dummy variable with meaningless activity and mass
- */
-				if (s_x[i]->primary != NULL)
-				{
-					s_x[i]->lg = 0.0;
-					s_x[i]->dg = 0.0;
-				}
-				else
-				{
-					if (s_x[i]->alk <= 0)
+					if (s_x[i]->primary != NULL)
 					{
 						s_x[i]->lg = 0.0;
+						s_x[i]->dg = 0.0;
 					}
 					else
 					{
-						s_x[i]->lg = log10(fabs(s_x[i]->equiv) / s_x[i]->alk);
+						if (s_x[i]->alk <= 0)
+							s_x[i]->lg = 0.0;
+						else
+							s_x[i]->lg = log10(fabs(s_x[i]->equiv) / s_x[i]->alk);
+						s_x[i]->dg = 0.0;
 					}
-					s_x[i]->dg = 0.0;
 				}
+				else if (s_x[i]->exch_gflag == 1 && s_x[i]->alk > 0)
+				{
+					/* Davies */
+					s_x[i]->lg = -coef * z * z * a *
+						(muhalf / (1.0 + muhalf) - 0.3 * mu) +
+						log10(fabs(s_x[i]->equiv) / s_x[i]->alk);
+					s_x[i]->dg =
+						c1 * coef * z * z * s_x[i]->moles;
+				}
+				else if (s_x[i]->exch_gflag == 2 && s_x[i]->alk > 0)
+				{
+					/* Extended D-H, WATEQ D-H */
+					s_x[i]->lg = coef * (-a * muhalf * z * z /
+						(1.0 + s_x[i]->dha * b * muhalf) + s_x[i]->dhb * mu) +
+						log10(fabs(s_x[i]->equiv) / s_x[i]->alk);
+					s_x[i]->dg = coef * (c2 * z * z /
+						((1.0 + s_x[i]->dha * b * muhalf) * (1.0 + s_x[i]->dha * b * muhalf)) +
+						s_x[i]->dhb) * LOG_10 * s_x[i]->moles;
+				}
+				else if (s_x[i]->exch_gflag == 7 && s_x[i]->alk > 0)
+				{
+					if (llnl_temp.size() > 0)
+					{
+						s_x[i]->lg =
+							coef * (-a_llnl * muhalf * z * z /
+							(1.0 + s_x[i]->dha * b_llnl * muhalf) +
+								bdot_llnl * mu) +
+							log10(fabs(s_x[i]->equiv) / s_x[i]->alk);
+						s_x[i]->dg =
+							coef * (c2_llnl * z * z /
+							((1.0 + s_x[i]->dha * b_llnl * muhalf) * (1.0 + s_x[i]->dha * b_llnl * muhalf)) +
+								bdot_llnl) * LOG_10 * s_x[i]->moles;
+					}
+					else
+					{
+						error_msg("LLNL_AQUEOUS_MODEL_PARAMETERS not defined.",
+							STOP);
+					}
+				}
+				else
+				{
+					/*
+					 *   Master species is a dummy variable with meaningless activity and mass
+					 */
+					if (s_x[i]->primary != NULL)
+					{
+						s_x[i]->lg = 0.0;
+						s_x[i]->dg = 0.0;
+					}
+					else
+					{
+						if (s_x[i]->alk <= 0)
+							s_x[i]->lg = 0.0;
+						else
+							s_x[i]->lg = log10(fabs(s_x[i]->equiv) / s_x[i]->alk);
+						s_x[i]->dg = 0.0;
+					}
+				}
+				if (s_x[i]->a_f && s_x[i]->primary == NULL && s_x[i]->moles)
+					gammas_a_f(i); // appt
 			}
 			break;
 		case 5:				/* Always 1.0 */
@@ -791,12 +783,12 @@ gammas(LDBLE mu)
  *   Find moles of sites.
  *   s_x[i]->equiv is stoichiometric coefficient of sites in species
  */
-			for (j = 1; s_x[i]->rxn_x->token[j].s != NULL; j++)
+			for (j = 1; s_x[i]->rxn_x.token[j].s != NULL; j++)
 			{
-				if (s_x[i]->rxn_x->token[j].s->type == SURF)
+				if (s_x[i]->rxn_x.token[j].s->type == SURF)
 				{
 					s_x[i]->alk =
-						s_x[i]->rxn_x->token[j].s->primary->unknown->moles;
+						s_x[i]->rxn_x.token[j].s->primary->unknown->moles;
 					break;
 				}
 			}
@@ -821,7 +813,7 @@ gammas(LDBLE mu)
 			}
 			break;
 		case 7:				/* LLNL */
-			if (llnl_count_temp > 0)
+			if (llnl_temp.size() > 0)
 			{
 				if (s_x[i]->z == 0)
 				{
@@ -850,7 +842,7 @@ gammas(LDBLE mu)
 			}
 			break;
 		case 8:				/* LLNL CO2 */
-			if (llnl_count_temp > 0)
+			if (llnl_temp.size() > 0)
 			{
 				s_x[i]->lg = log_g_co2;
 				s_x[i]->dg = dln_g_co2 * s_x[i]->moles;
@@ -877,6 +869,59 @@ gammas(LDBLE mu)
 	return (OK);
 }
 /* ------------------------------------------------------------------------------- */
+int Phreeqc::gammas_a_f(int i1)
+/* ------------------------------------------------------------------------------- */
+{
+	int i, j;
+	//LDBLE d2, d3, coef = 0, sum = 0;
+	LDBLE d2, d3, sum = 0;
+	//char name[MAX_LENGTH];
+	std::string name;
+	//class master *m_ptr;
+
+	i = i1;
+	for (j = 1; s_x[i]->rxn_x.token[j].s != NULL; j++)
+	{
+		if (s_x[i]->rxn_x.token[j].s->type == EX)
+		{
+			//strcpy(name, s_x[i]->rxn_x.token[j].s->name);
+			name = s_x[i]->rxn_x.token[j].s->name;
+			//m_ptr = s_x[i]->rxn_x.token[j].s->primary->elt->master; // appt debug
+			break;
+		}
+	}
+
+	for (i = 0; i < (int)this->s_x.size(); i++)
+	{
+		if (s_x[i]->gflag != 4 || s_x[i]->primary)
+			continue;
+		for (j = 1; s_x[i]->rxn_x.token[j].s != NULL; j++)
+		{
+			if (s_x[i]->rxn_x.token[j].s->type == EX)
+			{
+				if (!strcmp(name.c_str(), s_x[i]->rxn_x.token[j].s->name))
+					sum += s_x[i]->moles * s_x[i]->equiv;
+				break;
+			}
+		}
+	}
+	i = i1;
+	d2 = s_x[i]->moles * s_x[i]->equiv / sum;
+	if (d2 > 1) d2 = 1;
+	//if (iterations > 19)
+	//	i += 0; // appt debug
+
+	d3 = 0.5;
+	if (s_x[i]->a_f > 2)
+	{
+		d3 += (s_x[i]->a_f - 2) / 10; if (d3 > 0.8) d3 = 0.8;
+	}
+	d2 = s_x[i]->dw_a * d3 + (1 - d3) * d2;
+	s_x[i]->lg -= s_x[i]->a_f * (1 - d2);
+	s_x[i]->dw_a = d2;
+	return 0;
+}
+/* ------------------------------------------------------------------------------- */
 int Phreeqc::
 ineq(int in_kode)
 /* ------------------------------------------------------------------------------- */
@@ -971,29 +1016,20 @@ ineq(int in_kode)
 			{
 				for (j = 0; j < count_unknowns; j++)
 				{
-					array[j * (count_unknowns + 1) + i] = 0.0;
+					my_array[(size_t)j * (count_unknowns + 1) + i] = 0.0;
 				}
 				for (j = 0; j < count_unknowns + 1; j++)
 				{
-					array[i * (count_unknowns + 1) + j] = 0.0;
+					my_array[(size_t)i * (count_unknowns + 1) + (size_t)j] = 0.0;
 				}
 			}
 		}
 	}
-
-/*
- * Initialize space if necessary
- */
-	ineq_init(3 * count_unknowns, 3 * count_unknowns);
 /*
  *   Normalize column
  */
-	space((void **) ((void *) &normal), count_unknowns, &normal_max,
-		  sizeof(LDBLE));
-
-	for (i = 0; i < count_unknowns; i++)
-		normal[i] = 1.0;
-
+	normal.resize(count_unknowns);
+	std::fill(normal.begin(), normal.end(), 1.0);
 
 	for (i = 0; i < count_unknowns; i++)
 	{
@@ -1013,24 +1049,24 @@ ineq(int in_kode)
 				if (x[i]->type == SURFACE_CB1 && x[j]->type == SURFACE_CB2)
 					continue;
 
-				if (fabs(array[j * (count_unknowns + 1) + i]) > max)
+				if (fabs(my_array[(size_t)j * (count_unknowns + 1) + (size_t)i]) > max)
 				{
-					max = fabs(array[j * (count_unknowns + 1) + i]);
+					max = fabs(my_array[(size_t)j * (count_unknowns + 1) + (size_t)i]);
 					if (max > min_value)
 						break;
 				}
 			}
 			if (diagonal_scale == TRUE)
 			{
-				if (fabs(array[i * (count_unknowns + 1) + i]) < min_value)
+				if (fabs(my_array[(size_t)i * (count_unknowns + 1) + (size_t)i]) < min_value)
 				{
-					max = fabs(array[i * (count_unknowns + 1) + i]);
+					max = fabs(my_array[(size_t)i * (count_unknowns + 1) + (size_t)i]);
 				}
 			}
 
 			if (max == 0)
 			{
-				array[i * (count_unknowns + 1) + i] = 1e-5 * x[i]->moles;
+				my_array[(size_t)i * (count_unknowns + 1) + (size_t)i] = 1e-5 * x[i]->moles;
 				max = fabs(1e-5 * x[i]->moles);
 			}
 		}
@@ -1041,12 +1077,9 @@ ineq(int in_kode)
 
 			min = 1e-12;
 			min = MIN_TOTAL;
-			array[x[i]->number * (count_unknowns + 1) + x[i]->number] += min;
-			if (fabs
-				(array[x[i]->number * (count_unknowns + 1) + x[i]->number]) <
-				min)
-				array[x[i]->number * (count_unknowns + 1) + x[i]->number] =
-					min;
+			my_array[(size_t)x[i]->number * (count_unknowns + 1) + (size_t)x[i]->number] += min;
+			if (fabs(my_array[(size_t)x[i]->number * (count_unknowns + 1) + (size_t)x[i]->number]) < min)
+				my_array[(size_t)x[i]->number * (count_unknowns + 1) + (size_t)x[i]->number] = min;
 			max = 0.0;
 
 			for (j = 0; j < count_unknowns; j++)
@@ -1059,9 +1092,9 @@ ineq(int in_kode)
 					x[j]->type != EXCH && x[j]->type != MH
 					&& x[j]->type != MH2O)
 					continue;
-				if (fabs(array[j * (count_unknowns + 1) + i]) > max)
+				if (fabs(my_array[(size_t)j * (count_unknowns + 1) + (size_t)i]) > max)
 				{
-					max = fabs(array[j * (count_unknowns + 1) + i]);
+					max = fabs(my_array[(size_t)j * (count_unknowns + 1) + (size_t)i]);
 					if (max > min_value)
 						break;
 				}
@@ -1078,7 +1111,7 @@ ineq(int in_kode)
 			}
 			for (j = 0; j < count_unknowns; j++)
 			{
-				array[j * (count_unknowns + 1) + i] *= min_value / max;
+				my_array[(size_t)j * (count_unknowns + 1) + (size_t)i] *= min_value / max;
 			}
 			normal[i] = min_value / max;
 		}
@@ -1089,23 +1122,14 @@ ineq(int in_kode)
  */
 	max_row_count = 2 * count_unknowns + 2;
 	max_column_count = count_unknowns + 2;
-	space((void **) ((void *) &ineq_array), max_row_count * max_column_count,
-		  &ineq_array_max, sizeof(LDBLE));
-
-	space((void **) ((void *) &back_eq), max_row_count, &back_eq_max,
-		  sizeof(int));
-
-	space((void **) ((void *) &zero), max_row_count, &zero_max,
-		  sizeof(LDBLE));
-	zero_double(zero, max_row_count);
-
-	space((void **) ((void *) &res), max_row_count, &res_max, sizeof(LDBLE));
-	zero_double(res, max_row_count);
-
-	space((void **) ((void *) &delta1), max_column_count, &delta1_max,
-		  sizeof(LDBLE));
-	zero_double(delta1, max_column_count);
-
+	ineq_array.resize(max_row_count * max_column_count);
+	back_eq.resize(max_row_count);
+	zero.resize(max_row_count);
+	memset(&zero[0], 0, max_row_count * sizeof(double));
+	res.resize(max_row_count);
+	memset(&res[0], 0, max_row_count * sizeof(double));
+	delta1.resize(max_column_count);
+	memset(&delta1[0], 0,max_column_count * sizeof(double));
 /*
  *   Copy equations to optimize into ineq_array
  */
@@ -1150,9 +1174,9 @@ ineq(int in_kode)
 			else
 			{
 				/*   Copy in saturation index equation (has mass or supersaturated) */
-				memcpy((void *) &(ineq_array[l_count_rows * max_column_count]),
-					   (void *) &(array[i * (count_unknowns + 1)]),
-					   (size_t) (count_unknowns + 1) * sizeof(LDBLE));
+				memcpy((void *) &(ineq_array[(size_t)l_count_rows * max_column_count]),
+					   (void *) &(my_array[(size_t)i * (count_unknowns + 1)]),
+					   (count_unknowns + 1) * sizeof(LDBLE));
 				back_eq[l_count_rows] = i;
 				//if (it->second.Get_add_formula().size() == 0
 				if (comp_ptr->Get_add_formula().size() == 0
@@ -1167,8 +1191,7 @@ ineq(int in_kode)
 				{
 					for (j = 0; j < count_unknowns + 1; j++)
 					{
-						ineq_array[l_count_rows * max_column_count + j] *=
-							pp_scale;
+						ineq_array[(size_t)l_count_rows * max_column_count + (size_t)j] *= pp_scale;
 					}
 				}
 
@@ -1184,9 +1207,9 @@ ineq(int in_kode)
 /*
  *   Alkalinity and solution phase boundary
  */
-			memcpy((void *) &(ineq_array[l_count_rows * max_column_count]),
-				   (void *) &(array[i * (count_unknowns + 1)]),
-				   (size_t) (count_unknowns + 1) * sizeof(LDBLE));
+			memcpy((void *) &(ineq_array[(size_t)l_count_rows * max_column_count]),
+				   (void *) &(my_array[(size_t)i * (count_unknowns + 1)]),
+				   (count_unknowns + 1) * sizeof(LDBLE));
 			back_eq[l_count_rows] = i;
 			l_count_rows++;
 /*
@@ -1195,9 +1218,9 @@ ineq(int in_kode)
 		}
 		else if (x[i]->type == GAS_MOLES && gas_in == TRUE)
 		{
-			memcpy((void *) &(ineq_array[l_count_rows * max_column_count]),
-				   (void *) &(array[i * (count_unknowns + 1)]),
-				   (size_t) (count_unknowns + 1) * sizeof(LDBLE));
+			memcpy((void *) &(ineq_array[(size_t)l_count_rows * max_column_count]),
+				   (void *) &(my_array[(size_t)i * (count_unknowns + 1)]),
+				   (count_unknowns + 1) * sizeof(LDBLE));
 			back_eq[l_count_rows] = i;
 
 			res[l_count_rows] = 1.0;
@@ -1212,9 +1235,9 @@ ineq(int in_kode)
 		}
 		else if (x[i]->type == SS_MOLES && x[i]->ss_in == TRUE)
 		{
-			memcpy((void *) &(ineq_array[l_count_rows * max_column_count]),
-				   (void *) &(array[i * (count_unknowns + 1)]),
-				   (size_t) (count_unknowns + 1) * sizeof(LDBLE));
+			memcpy((void *) &(ineq_array[(size_t)l_count_rows * max_column_count]),
+				   (void *) &(my_array[(size_t)i * (count_unknowns + 1)]),
+				   (count_unknowns + 1) * sizeof(LDBLE));
 			back_eq[l_count_rows] = i;
 			res[l_count_rows] = 1.0;
 			if (in_kode != 1)
@@ -1243,9 +1266,9 @@ ineq(int in_kode)
 		}
 		if ((x[i]->type == SURFACE_CB || x[i]->type == SURFACE_CB1
 				 || x[i]->type == SURFACE_CB2)
-				&& x[i - 1]->phase_unknown != NULL)
+				&& x[(size_t)i - 1]->phase_unknown != NULL)
 		{
-			comp_ptr1 = pp_assemblage_ptr->Find(x[i-1]->phase_unknown->phase->name);
+			comp_ptr1 = pp_assemblage_ptr->Find(x[(size_t)i-1]->phase_unknown->phase->name);
 		}
 		if (x[i]->type != SOLUTION_PHASE_BOUNDARY &&
 			x[i]->type != ALK &&
@@ -1258,6 +1281,7 @@ ineq(int in_kode)
 				continue;
 			if (x[i]->type == MH && pitzer_model == TRUE && pitzer_pe == FALSE)
 				continue;
+
 			if (mass_water_switch == TRUE && x[i] == mass_oxygen_unknown)
 				continue;
 /*
@@ -1284,7 +1308,7 @@ ineq(int in_kode)
 				continue;
 			if ((x[i]->type == SURFACE_CB || x[i]->type == SURFACE_CB1
 				|| x[i]->type == SURFACE_CB2)
-				&& x[i - 1]->phase_unknown != NULL)
+				&& x[(size_t)i - 1]->phase_unknown != NULL)
 			{
 				cxxSurfaceCharge *charge_ptr = use.Get_surface_ptr()->Find_charge(x[i]->surface_charge);
 				if (charge_ptr->Get_grams() <= MIN_RELATED_SURFACE &&
@@ -1293,26 +1317,26 @@ ineq(int in_kode)
 					continue;
 				}
 			}
-			memcpy((void *) &(ineq_array[l_count_rows * max_column_count]),
-				   (void *) &(array[i * (count_unknowns + 1)]),
-				   (size_t) (count_unknowns + 1) * sizeof(LDBLE));
+			memcpy((void *) &(ineq_array[(size_t)l_count_rows * max_column_count]),
+				   (void *) &(my_array[(size_t)i * (count_unknowns + 1)]),
+				   (count_unknowns + 1) * sizeof(LDBLE));
 			back_eq[l_count_rows] = i;
 			if (mass_water_switch == TRUE && x[i] == mass_hydrogen_unknown)
 			{
-				k = mass_oxygen_unknown->number;
+				k = (int)mass_oxygen_unknown->number;
 				for (j = 0; j < count_unknowns; j++)
 				{
-					ineq_array[l_count_rows * max_column_count + j] -=
-						2 * array[k * (count_unknowns + 1) + j];
+					ineq_array[(size_t)l_count_rows * max_column_count + (size_t)j] -=
+						2 * my_array[(size_t)k * (count_unknowns + 1) + (size_t)j];
 				}
 			}
 			l_count_rows++;
 		}
 		else if (x[i]->type == PITZER_GAMMA && full_pitzer == TRUE)
 		{
-			memcpy((void *) &(ineq_array[l_count_rows * max_column_count]),
-				   (void *) &(array[i * (count_unknowns + 1)]),
-				   (size_t) (count_unknowns + 1) * sizeof(LDBLE));
+			memcpy((void *) &(ineq_array[(size_t)l_count_rows * max_column_count]),
+				   (void *) &(my_array[(size_t)i * (count_unknowns + 1)]),
+				   (count_unknowns + 1) * sizeof(LDBLE));
 			back_eq[l_count_rows] = i;
 			l_count_rows++;
 		}
@@ -1353,26 +1377,22 @@ ineq(int in_kode)
 				{
 
 					/*   Pure phase is present, force Mass transfer to be <= amount of mineral remaining */
-					memcpy((void *)
-						   &(ineq_array[l_count_rows * max_column_count]),
-						   (void *) &(zero[0]),
-						   (size_t) (count_unknowns + 1) * sizeof(LDBLE));
-					ineq_array[l_count_rows * max_column_count + i] = 1.0;
-					ineq_array[l_count_rows * max_column_count +
-							   count_unknowns] = x[i]->moles;
+					memset(&ineq_array[(size_t)l_count_rows * max_column_count], 0, ((size_t) count_unknowns + 1) * sizeof(LDBLE));
+					ineq_array[(size_t)l_count_rows * max_column_count + i] = 1.0;
+					ineq_array[(size_t)l_count_rows * max_column_count + count_unknowns] = x[i]->moles;
 					back_eq[l_count_rows] = i;
 					l_count_rows++;
 				}
 				/*   Pure phase is present and dissolve_only, force ppt to be <= amount of dissolved so far */
 				if (x[i]->dissolve_only == TRUE)
 				{
-					memcpy((void *)
-						   &(ineq_array[l_count_rows * max_column_count]),
-						   (void *) &(zero[0]),
-						   (size_t) (count_unknowns + 1) * sizeof(LDBLE));
-					ineq_array[l_count_rows * max_column_count + i] = -1.0;
-					ineq_array[l_count_rows * max_column_count +
-							   count_unknowns] =
+					//memcpy((void *)
+					//	   &(ineq_array[(size_t)l_count_rows * max_column_count]),
+					//	   (void *) &(zero[0]),
+					//	   ((size_t) count_unknowns + 1) * sizeof(LDBLE));
+					memset(&(ineq_array[(size_t)l_count_rows * max_column_count]), 0, (count_unknowns + 1) * sizeof(LDBLE));
+					ineq_array[(size_t)l_count_rows * max_column_count + i] = -1.0;
+					ineq_array[(size_t)l_count_rows * max_column_count + count_unknowns] =
 						comp_ptr->Get_initial_moles() - x[i]->moles;
 					back_eq[l_count_rows] = i;
 					l_count_rows++;
@@ -1389,22 +1409,22 @@ ineq(int in_kode)
 		{
 			if (x[i]->type == MH2O)
 			{
-				memcpy((void *) &(ineq_array[l_count_rows * max_column_count]),
-					   (void *) &(array[i * (count_unknowns + 1)]),
-					   (size_t) (count_unknowns + 1) * sizeof(LDBLE));
+				memcpy((void *) &(ineq_array[(size_t)l_count_rows * max_column_count]),
+					   (void *) &(my_array[(size_t)i * (count_unknowns + 1)]),
+					   (count_unknowns + 1) * sizeof(LDBLE));
 				back_eq[l_count_rows] = i;
 				for (j = 0; j < count_unknowns; j++)
 				{
 					if (x[j]->type < PP)
 					{
-						ineq_array[l_count_rows * max_column_count + j] = 0.0;
+						ineq_array[(size_t)l_count_rows * max_column_count + j] = 0.0;
 					}
 					else
 					{
 						/*ineq_array[l_count_rows*max_column_count + j] = -ineq_array[l_count_rows*max_column_count + j]; */
 					}
 				}
-				ineq_array[l_count_rows * max_column_count + count_unknowns] =
+				ineq_array[(size_t)l_count_rows * max_column_count + count_unknowns] =
 					0.5 * x[i]->moles;
 				l_count_rows++;
 			}
@@ -1432,7 +1452,7 @@ ineq(int in_kode)
 				{
 					for (j = 0; j < l_count_rows; j++)
 					{
-						ineq_array[j * max_column_count + i] = 0.0;
+						ineq_array[(size_t)j * max_column_count + i] = 0.0;
 					}
 				}
 				if (x[i]->dissolve_only == TRUE)
@@ -1443,7 +1463,7 @@ ineq(int in_kode)
 					{
 						for (j = 0; j < l_count_rows; j++)
 						{
-							ineq_array[j * max_column_count + i] = 0.0;
+							ineq_array[(size_t)j * max_column_count + (size_t)i] = 0.0;
 						}
 					}
 				}
@@ -1463,7 +1483,7 @@ ineq(int in_kode)
 			{
 				for (j = 0; j < l_count_rows; j++)
 				{
-					ineq_array[j * max_column_count + i] = 0.0;
+					ineq_array[(size_t)j * max_column_count + i] = 0.0;
 				}
 			}
 		}
@@ -1485,14 +1505,14 @@ ineq(int in_kode)
 			}
 			if ((x[i]->type == SURFACE_CB || x[i]->type == SURFACE_CB1
 				  || x[i]->type == SURFACE_CB2)
-				 && (x[i - 1]->phase_unknown != NULL))
+				 && (x[(size_t)i - 1]->phase_unknown != NULL))
 			{
-				comp_ptr1 = pp_assemblage_ptr->Find(x[i-1]->phase_unknown->phase->name);
+				comp_ptr1 = pp_assemblage_ptr->Find(x[(size_t)i-1]->phase_unknown->phase->name);
 			}
 			LDBLE grams = 0;
 			if ((x[i]->type == SURFACE_CB || x[i]->type == SURFACE_CB1
 				  || x[i]->type == SURFACE_CB2)
-				 && x[i - 1]->phase_unknown != NULL)
+				 && x[(size_t)i - 1]->phase_unknown != NULL)
 			{
 				cxxSurfaceCharge *charge_ptr = use.Get_surface_ptr()->Find_charge(x[i]->surface_charge);
 				grams = charge_ptr->Get_grams();
@@ -1502,13 +1522,13 @@ ineq(int in_kode)
 				 comp_ptr->Get_add_formula().size() == 0) ||
 				((x[i]->type == SURFACE_CB || x[i]->type == SURFACE_CB1
 				  || x[i]->type == SURFACE_CB2)
-				 && x[i - 1]->phase_unknown != NULL &&
+				 && x[(size_t)i - 1]->phase_unknown != NULL &&
 				 grams <= MIN_RELATED_SURFACE &&
 				 comp_ptr1->Get_add_formula().size() == 0))
 			{
 				for (j = 0; j < l_count_rows; j++)
 				{
-					ineq_array[j * max_column_count + i] = 0.0;
+					ineq_array[(size_t)j * max_column_count + (size_t)i] = 0.0;
 				}
 			}
 		}
@@ -1522,7 +1542,7 @@ ineq(int in_kode)
 		for (i = 0; i < count_unknowns; i++)
 		{
 			if ((x[i]->type == SURFACE_CB || x[i]->type == SURFACE_CB1
-				  || x[i]->type == SURFACE_CB2) && x[i - 1]->phase_unknown == NULL)
+				  || x[i]->type == SURFACE_CB2) && x[(size_t)i - 1]->phase_unknown == NULL)
 			{
 				cxxSurfaceCharge *charge_ptr = use.Get_surface_ptr()->Find_charge(x[i]->surface_charge);
 				grams = charge_ptr->Get_grams();
@@ -1532,12 +1552,12 @@ ineq(int in_kode)
 				 x[i]->moles <= MIN_RELATED_SURFACE) ||
 				((x[i]->type == SURFACE_CB || x[i]->type == SURFACE_CB1
 				  || x[i]->type == SURFACE_CB2)
-				 && x[i - 1]->phase_unknown == NULL
+				 && x[(size_t)i - 1]->phase_unknown == NULL
 				 && grams <= MIN_RELATED_SURFACE))
 			{
 				for (j = 0; j < l_count_rows; j++)
 				{
-					ineq_array[j * max_column_count + i] = 0.0;
+					ineq_array[(size_t)j * max_column_count + (size_t)i] = 0.0;
 				}
 			}
 		}
@@ -1547,15 +1567,20 @@ ineq(int in_kode)
  */
 	if (gas_in == TRUE)
 	{
-		for (i = gas_unknown->number; i < count_unknowns; i++)
+		for (i = (int)gas_unknown->number; i < (int)count_unknowns; i++)
 		{
 			if (x[i]->type == GAS_MOLES)
 			{
-				memcpy((void *) &(ineq_array[l_count_rows * max_column_count]),
-					   (void *) &(zero[0]),
-					   (size_t) (count_unknowns + 1) * sizeof(LDBLE));
-				ineq_array[l_count_rows * max_column_count + i] = -1.0;
-				ineq_array[l_count_rows * max_column_count + count_unknowns] =
+				//memcpy((void *) &(ineq_array[(size_t)l_count_rows * max_column_count]),
+				//	   (void *) &(zero[0]),
+				//	   ((size_t) count_unknowns + 1) * sizeof(LDBLE));
+				//std::fill(&(ineq_array[(size_t)l_count_rows * max_column_count]),
+				//	&(ineq_array[l_count_rows * max_column_count + count_unknowns]),
+				//	0.0e0);
+				memset(&(ineq_array[(size_t)l_count_rows * max_column_count]), 0,
+					(count_unknowns + 1) * sizeof(LDBLE));
+				ineq_array[(size_t)l_count_rows * max_column_count + (size_t)i] = -1.0;
+				ineq_array[(size_t)l_count_rows * max_column_count + count_unknowns] =
 					x[i]->moles;
 				back_eq[l_count_rows] = i;
 				l_count_rows++;
@@ -1571,10 +1596,10 @@ ineq(int in_kode)
 /*
  *   Moles of gas small and sum p < ptotal
  */
-		i = gas_unknown->number;
+		i = (int)gas_unknown->number;
 		for (j = 0; j < l_count_rows; j++)
 		{
-			ineq_array[j * max_column_count + i] = 0.0;
+			ineq_array[(size_t)j * max_column_count + (size_t)i] = 0.0;
 		}
 	}
 /*
@@ -1583,17 +1608,19 @@ ineq(int in_kode)
 
 	if (ss_unknown != NULL)
 	{
-		for (i = ss_unknown->number; i < count_unknowns; i++)
+		for (i = (int)ss_unknown->number; i < (int)count_unknowns; i++)
 		{
 			if (x[i]->type != SS_MOLES)
 				break;
 			if (x[i]->phase->in == TRUE && x[i]->ss_in == TRUE)
 			{
-				memcpy((void *) &(ineq_array[l_count_rows * max_column_count]),
-					   (void *) &(zero[0]),
-					   (size_t) (count_unknowns + 1) * sizeof(LDBLE));
-				ineq_array[l_count_rows * max_column_count + i] = 1.0;
-				ineq_array[l_count_rows * max_column_count + count_unknowns] =
+				//memcpy((void *) &(ineq_array[(size_t)l_count_rows * max_column_count]),
+				//	   (void *) &(zero[0]),
+				//	   ((size_t) count_unknowns + 1) * sizeof(LDBLE));
+				memset(&(ineq_array[(size_t)l_count_rows * max_column_count]), 0,
+					(count_unknowns + 1) * sizeof(LDBLE));
+				ineq_array[(size_t)l_count_rows * max_column_count + (size_t)i] = 1.0;
+				ineq_array[(size_t)l_count_rows * max_column_count + count_unknowns] =
 					0.99 * x[i]->moles - MIN_TOTAL_SS;
 				back_eq[l_count_rows] = i;
 				l_count_rows++;
@@ -1602,7 +1629,7 @@ ineq(int in_kode)
 			{
 				for (j = 0; j < l_count_rows; j++)
 				{
-					ineq_array[j * max_column_count + i] = 0.0;
+					ineq_array[(size_t)j * max_column_count + (size_t)i] = 0.0;
 				}
 			}
 		}
@@ -1616,15 +1643,15 @@ ineq(int in_kode)
 		{
 			if (x[i]->type == MB && x[i]->moles < 0.0)
 			{
-				memcpy((void *) &(ineq_array[l_count_rows * max_column_count]),
-					   (void *) &(array[i * (count_unknowns + 1)]),
-					   (size_t) (count_unknowns + 1) * sizeof(LDBLE));
+				memcpy((void *) &(ineq_array[(size_t)l_count_rows * max_column_count]),
+					   (void *) &(my_array[(size_t)i * (count_unknowns + 1)]),
+					   ((size_t) count_unknowns + 1) * sizeof(LDBLE));
 				back_eq[l_count_rows] = i;
 				for (j = 0; j < count_unknowns; j++)
 				{
 					if (x[j]->type < PP)
 					{
-						ineq_array[l_count_rows * max_column_count + j] = 0.0;
+						ineq_array[(size_t)l_count_rows * max_column_count + (size_t)j] = 0.0;
 					}
 				}
 				l_count_rows++;
@@ -1636,10 +1663,10 @@ ineq(int in_kode)
  */
 	if (mass_oxygen_unknown != NULL && mass_water_switch == TRUE)
 	{
-		k = mass_oxygen_unknown->number;
+		k = (int)mass_oxygen_unknown->number;
 		for (j = 0; j < l_count_rows + 1; j++)
 		{
-			ineq_array[j * max_column_count + k] = 0;
+			ineq_array[(size_t)j * max_column_count + (size_t)k] = 0;
 		}
 	}
 /*
@@ -1647,12 +1674,12 @@ ineq(int in_kode)
  */
 	for (i = 0; i < count_unknowns; i++)
 	{
-		if ((x[i]->type == PP || x[i]->type == SS_MOLES)
+		if ((x[i]->type == PP || x[i]->type == SS_MOLES) && x[i]->phase->in == TRUE 
 			&& pp_column_scale != 1.0)
 		{
 			for (j = 0; j < l_count_rows; j++)
 			{
-				ineq_array[j * max_column_count + i] *= pp_column_scale;
+				ineq_array[(size_t)j * max_column_count + (size_t)i] *= pp_column_scale;
 			}
 			normal[i] = pp_column_scale;
 		}
@@ -1661,8 +1688,8 @@ ineq(int in_kode)
 	if (debug_model == TRUE)
 	{
 		output_msg(sformatf( "\nA and B arrays:\n\n"));
-		array_print(ineq_array, l_count_rows, count_unknowns + 1,
-					max_column_count);
+		array_print(&ineq_array[0], (int)l_count_rows, (int)count_unknowns + 1,
+			(int)max_column_count);
 	}
 /*
  *   Calculate dimensions
@@ -1681,28 +1708,28 @@ ineq(int in_kode)
 #ifdef SHRINK_ARRAY
 	if ((sit_model || pitzer_model) && full_pitzer == FALSE)
 	{
-		n = count_unknowns - (int) s_list.size();
+		n = (int)count_unknowns - (int)s_list.size();
 		for (int i = 0; i < l_count_rows; i++)
 		{
 			for (int j = 0; j < n; j++)
 			{
-				ineq_array[i*(n+2) + j] = ineq_array[i*(count_unknowns+2) +j];
+				ineq_array[(size_t)i*((size_t)n+2) + (size_t)j] = ineq_array[(size_t)i*(count_unknowns+2) + (size_t)j];
 			}
 			//if (i > 0)
 			//{
 			//	memcpy((void *) &ineq_array[i*(n+2)], (void *) &ineq_array[i*(count_unknowns+2)], (size_t) (n) * sizeof(LDBLE));
 			//}
-			ineq_array[i*(n+2) + n] = ineq_array[i*(count_unknowns+2) + count_unknowns];
+			ineq_array[(size_t)i*((size_t)n+2) + (size_t)n] = ineq_array[(size_t)i*(count_unknowns+2) + count_unknowns];
 		}
 	}
 	else
 	{
-		n = count_unknowns;			/* columns in A, C, E */
+		n = (int)count_unknowns;			/* columns in A, C, E */
 	}
 #else
 	n = count_unknowns;			/* columns in A, C, E */
 #endif
-	l_klmd = max_row_count - 2;
+	l_klmd = (int)max_row_count - 2;
 	l_nklmd = n + l_klmd;
 	l_n2d = n + 2;
 /*
@@ -1719,11 +1746,9 @@ ineq(int in_kode)
 /*
  *   Allocate space for arrays
  */
-	space((void **) ((void *) &cu), 2 * l_nklmd, &cu_max, sizeof(LDBLE));
-
-	space((void **) ((void *) &iu), 2 * l_nklmd, &iu_max, sizeof(int));
-
-	space((void **) ((void *) &is), l_klmd, &is_max, sizeof(int));
+	cu.resize(2 * (size_t)l_nklmd);
+	iu.resize(2 * (size_t)l_nklmd);
+	is.resize(l_klmd);
 
 #ifdef SLNQ
 	slnq_array =
@@ -1749,9 +1774,9 @@ ineq(int in_kode)
 /*
  *   Call CL1
  */
-	cl1(k, l, m, n,
-		l_nklmd, l_n2d, ineq_array,
-		&l_kode, ineq_tol, &l_iter, delta1, res, &l_error, cu, iu, is, FALSE);
+	cl1(k, l, m, n, l_nklmd, l_n2d, &ineq_array[0],
+		&l_kode, ineq_tol, &l_iter, &delta1[0], &res[0],
+		&l_error, &cu[0], &iu[0], &is[0], FALSE);
 /*   Set return_kode */
 	if (l_kode == 1)
 	{
@@ -1816,8 +1841,10 @@ ineq(int in_kode)
 #endif
 /*   Copy delta1 into delta and scale */
 #ifdef SHRINK_ARRAY	
-	memcpy((void *) &(delta[0]), (void *) &(zero[0]),
-		   (size_t) count_unknowns * sizeof(LDBLE));
+	//memcpy((void *) &(delta[0]), (void *) &(zero[0]),
+	//	   (size_t) count_unknowns * sizeof(LDBLE));
+	memset(&(delta[0]), 0,
+		count_unknowns * sizeof(LDBLE));
 #endif
 	memcpy((void *) &(delta[0]), (void *) &(delta1[0]),
 		   (size_t) n * sizeof(LDBLE));
@@ -1832,7 +1859,7 @@ ineq(int in_kode)
 		{
 			for (j = 0; j < count_unknowns; j++)
 			{
-				array[j * (count_unknowns + 1) + i] /= normal[i];
+				my_array[(size_t)j * (count_unknowns + 1) + (size_t)i] /= normal[i];
 			}
 		}
 	}
@@ -1909,31 +1936,31 @@ jacobian_sums(void)
  */
 	for (i = 0; i < count_unknowns; i++)
 	{
-		array[i] = 0.0;
+		my_array[i] = 0.0;
 	}
 	for (i = 1; i < count_unknowns; i++)
 	{
-		memcpy((void *) &(array[i * (count_unknowns + 1)]),
-			   (void *) &(array[0]), (size_t) count_unknowns * sizeof(LDBLE));
+		memcpy((void *) &(my_array[(size_t)i * (count_unknowns + 1)]),
+			   (void *) &(my_array[0]), (size_t) count_unknowns * sizeof(LDBLE));
 	}
 /*
  *   Add constant terms
  */
-	for (k = 0; k < count_sum_jacob0; k++)
+	for (k = 0; k < (int)sum_jacob0.size(); k++)
 	{
 		*sum_jacob0[k].target += sum_jacob0[k].coef;
 	}
 /*
  *   Add terms with coefficients of 1.0
  */
-	for (k = 0; k < count_sum_jacob1; k++)
+	for (k = 0; k < (int)sum_jacob1.size(); k++)
 	{
 		*sum_jacob1[k].target += *sum_jacob1[k].source;
 	}
 /*
  *   Add terms with coefficients != 1.0
  */
-	for (k = 0; k < count_sum_jacob2; k++)
+	for (k = 0; k < (int)sum_jacob2.size(); k++)
 	{
 		*sum_jacob2[k].target += *sum_jacob2[k].source * sum_jacob2[k].coef;
 	}
@@ -1948,18 +1975,18 @@ jacobian_sums(void)
 		for (i = 0; i < count_unknowns; i++)
 		{
 			// using straight mu equation
-			array[mu_unknown->number * (count_unknowns + 1) + i] *= 0.5;
+			my_array[(size_t)mu_unknown->number * (count_unknowns + 1) + i] *= 0.5;
 		}
-		array[mu_unknown->number * (count_unknowns + 1) +
-			  mu_unknown->number] -= mass_water_aq_x;
+		my_array[(size_t)mu_unknown->number * (count_unknowns + 1) +
+			(size_t)mu_unknown->number] -= mass_water_aq_x;
 	}
 /*
  *   Mass of oxygen
  */
 	if (mass_oxygen_unknown != NULL && mu_unknown != NULL)
 	{
-		array[mu_unknown->number * (count_unknowns + 1) +
-			  mass_oxygen_unknown->number] -= mu_x * mass_water_aq_x;
+		my_array[(size_t)mu_unknown->number * (count_unknowns + 1) +
+			(size_t)mass_oxygen_unknown->number] -= mu_x * mass_water_aq_x;
 	}
 /*
  *   Activity of water
@@ -1978,16 +2005,16 @@ jacobian_sums(void)
 
 			for (i = 0; i < count_unknowns; i++)
 			{
-				array[ah2o_unknown->number * (count_unknowns + 1) + i] *= factor;
+				my_array[(size_t)ah2o_unknown->number * (count_unknowns + 1) + (size_t)i] *= factor;
 			}
 			// activity of water term
-			array[ah2o_unknown->number * (count_unknowns + 1) +
-				  ah2o_unknown->number] -= exp(s_h2o->la * LOG_10);
+			my_array[(size_t)ah2o_unknown->number * (count_unknowns + 1) +
+				(size_t)ah2o_unknown->number] -= exp(s_h2o->la * LOG_10);
 
 			// mass of water term
 			if (mass_oxygen_unknown != NULL)
 			{
-				array[ah2o_unknown->number * (count_unknowns + 1) + mass_oxygen_unknown->number] -=
+				my_array[(size_t)ah2o_unknown->number * (count_unknowns + 1) + (size_t)mass_oxygen_unknown->number] -=
 					  a*y_sum*(x_h2o*(0.5*tanh(lim) + 0.5) + (47.5*x_h2o - 50.0*a*y_sum)/(cosh(lim)*cosh(lim))) / 
 					  (x_h2o*x_h2o*x_h2o);
 			}
@@ -1996,13 +2023,13 @@ jacobian_sums(void)
 		{
 			for (i = 0; i < count_unknowns; i++)
 			{
-				array[ah2o_unknown->number * (count_unknowns + 1) + i] *= -AH2O_FACTOR;
+				my_array[(size_t)ah2o_unknown->number * (count_unknowns + 1) + i] *= -AH2O_FACTOR;
 			}
-			array[ah2o_unknown->number * (count_unknowns + 1) + ah2o_unknown->number] -=
+			my_array[(size_t)ah2o_unknown->number * (count_unknowns + 1) + (size_t)ah2o_unknown->number] -=
 				mass_water_aq_x * exp(s_h2o->la * LOG_10);
 			if (mass_oxygen_unknown != NULL)
 			{
-				array[ah2o_unknown->number * (count_unknowns + 1) + mass_oxygen_unknown->number] -=
+				my_array[(size_t)ah2o_unknown->number * (count_unknowns + 1) + (size_t)mass_oxygen_unknown->number] -=
 					(exp(s_h2o->la * LOG_10) - 1) * mass_water_aq_x;
 			}
 		}
@@ -2019,7 +2046,7 @@ jacobian_sums(void)
 				//sqrt(8 * EPSILON * EPSILON_ZERO * (R_KJ_DEG_MOL * 1000) * tk_x *
 				//	 1000);
 				sqrt(8 * eps_r * EPSILON_ZERO * (R_KJ_DEG_MOL * 1000) * tk_x *
-				1000);
+					1000);
 			for (i = 0; i < count_unknowns; i++)
 			{
 				cxxSurfaceCharge *charge_ptr = NULL;
@@ -2031,18 +2058,15 @@ jacobian_sums(void)
 				{
 					for (j = 0; j < count_unknowns; j++)
 					{
-						array[x[i]->number * (count_unknowns + 1) + j] *=
-							F_C_MOL / (charge_ptr->Get_specific_area() *
-							charge_ptr->Get_grams());
+						my_array[(size_t)x[i]->number * (count_unknowns + 1) + (size_t)j] *=
+							F_C_MOL / (charge_ptr->Get_specific_area() * charge_ptr->Get_grams());
 					}
-					array[x[i]->number * (count_unknowns + 1) + x[i]->number] -=
-						sinh_constant * sqrt(mu_x) *
-						cosh(x[i]->master[0]->s->la * LOG_10);
+					my_array[(size_t)x[i]->number * (count_unknowns + 1) + (size_t)x[i]->number] -=
+						sinh_constant * sqrt(mu_x) * cosh(x[i]->master[0]->s->la * LOG_10);
 					if (mu_unknown != NULL)
 					{
-						array[x[i]->number * (count_unknowns + 1) +
-							mu_unknown->number] -=
-							0.5 * sinh_constant / sqrt(mu_x) *
+						my_array[(size_t)x[i]->number * (count_unknowns + 1) +
+							(size_t)mu_unknown->number] -= 0.5 * sinh_constant / sqrt(mu_x) *
 							sinh(x[i]->master[0]->s->la * LOG_10);
 					}
 				}
@@ -2061,13 +2085,11 @@ jacobian_sums(void)
 				{
 					for (j = 0; j < count_unknowns; j++)
 					{
-						array[x[i]->number * (count_unknowns + 1) + j] *=
-							F_C_MOL / (charge_ptr->Get_specific_area() *
-							charge_ptr->Get_grams());
+						my_array[(size_t)x[i]->number * (count_unknowns + 1) + (size_t)j] *=
+							F_C_MOL / (charge_ptr->Get_specific_area() * charge_ptr->Get_grams());
 					}
-					array[x[i]->number * (count_unknowns + 1) + x[i]->number] -=
-						charge_ptr->Get_capacitance0() * 2 * R_KJ_DEG_MOL *
-								 tk_x * LOG_10 / F_KJ_V_EQ;
+					my_array[(size_t)x[i]->number * (count_unknowns + 1) + (size_t)x[i]->number] -=
+						charge_ptr->Get_capacitance0() * 2 * R_KJ_DEG_MOL * tk_x * LOG_10 / F_KJ_V_EQ;
 				}
 			}
 		}
@@ -2100,18 +2122,16 @@ mb_sums(void)
 /*
  *   Add terms with coefficients of 1.0
  */
-	for (k = 0; k < count_sum_mb1; k++)
+	for (k = 0; k < (int)sum_mb1.size(); k++)
 	{
 		*sum_mb1[k].target += *sum_mb1[k].source;
-/*		{ k += 1; k -= 1;} */
 	}
 /*
  *   Add terms with coefficients != 1.0
  */
-	for (k = 0; k < count_sum_mb2; k++)
+	for (k = 0; k < (int)sum_mb2.size(); k++)
 	{
 		*sum_mb2[k].target += *sum_mb2[k].source * sum_mb2[k].coef;
-/*		{ k += 1; k -= 1;} */
 	}
 	return (OK);
 }
@@ -2159,7 +2179,7 @@ mb_ss(void)
 	LDBLE iapc, iapb, l_kc, l_kb, lc, lb, xcaq, xbaq, xb, xc;
 	LDBLE sigmapi_aq, sigmapi_solid;
 	LDBLE total_p;
-	struct rxn_token *rxn_ptr;
+	class rxn_token *rxn_ptr;
 /*
  *   Determines whether solid solution equation is needed
  */
@@ -2170,27 +2190,35 @@ mb_ss(void)
 	{
 		cxxSS *ss_ptr = ss_ptrs[i];
 		total_moles = 0;
+		//bool ss_in = true;
 		for (size_t j = 0; j < ss_ptr->Get_ss_comps().size(); j++)
 		{
+			int l;
+			class phase *phase_ptr = phase_bsearch(ss_ptr->Get_ss_comps()[j].Get_name().c_str(), &l, FALSE);
+			if (phase_ptr->in == FALSE)
+			{
+				continue;
+			}
 			cxxSScomp *comp_ptr = &(ss_ptr->Get_ss_comps()[j]);
 			total_moles += comp_ptr->Get_moles();
+
 		}
-		if (total_moles > 1e-13)
+		if (total_moles > 1.e10*MIN_TOTAL)
 		{
 			ss_ptr->Set_ss_in(true);
 		}
 		else if (ss_ptr->Get_a0() != 0.0 || ss_ptr->Get_a1() != 0.0)
 		{
 			int l;
-			struct phase *phase0_ptr = phase_bsearch(ss_ptr->Get_ss_comps()[0].Get_name().c_str(), &l, FALSE);
-			struct phase *phase1_ptr = phase_bsearch(ss_ptr->Get_ss_comps()[1].Get_name().c_str(), &l, FALSE);
+			class phase *phase0_ptr = phase_bsearch(ss_ptr->Get_ss_comps()[0].Get_name().c_str(), &l, FALSE);
+			class phase *phase1_ptr = phase_bsearch(ss_ptr->Get_ss_comps()[1].Get_name().c_str(), &l, FALSE);
 			/*
 			 *  Calculate IAPc and IAPb
 			 */
-			if (phase0_ptr->rxn_x != NULL)
+			if (phase0_ptr->in == TRUE && phase0_ptr->rxn_x.token.size() != 0)
 			{
 				log10_iap = 0;
-				for (rxn_ptr = phase0_ptr->rxn_x->token + 1;
+				for (rxn_ptr = &phase0_ptr->rxn_x.token[0] + 1;
 					 rxn_ptr->s != NULL; rxn_ptr++)
 				{
 					log10_iap += rxn_ptr->s->la * rxn_ptr->coef;
@@ -2201,10 +2229,10 @@ mb_ss(void)
 			{
 				iapc = 1e-99;
 			}
-			if (phase1_ptr->rxn_x != NULL)
+			if (phase1_ptr->in == TRUE && phase1_ptr->rxn_x.token.size() != 0)
 			{
 				log10_iap = 0;
-				for (rxn_ptr = phase1_ptr->rxn_x->token + 1;
+				for (rxn_ptr = &phase1_ptr->rxn_x.token[0] + 1;
 					 rxn_ptr->s != NULL; rxn_ptr++)
 				{
 					log10_iap += rxn_ptr->s->la * rxn_ptr->coef;
@@ -2265,11 +2293,11 @@ mb_ss(void)
 			{
 				cxxSScomp *comp_ptr = &(ss_ptr->Get_ss_comps()[j]);
 				int l;
-				struct phase *phase_ptr = phase_bsearch(comp_ptr->Get_name().c_str(), &l, FALSE);
+				class phase *phase_ptr = phase_bsearch(comp_ptr->Get_name().c_str(), &l, FALSE);
 				if (phase_ptr->in == TRUE)
 				{
 					lp = -phase_ptr->lk;
-					for (rxn_ptr = phase_ptr->rxn_x->token + 1;
+					for (rxn_ptr = &phase_ptr->rxn_x.token[0] + 1;
 						 rxn_ptr->s != NULL; rxn_ptr++)
 					{
 						lp += rxn_ptr->s->la * rxn_ptr->coef;
@@ -2287,13 +2315,16 @@ mb_ss(void)
 			}
 		}
 	}
-	for (int i = ss_unknown->number; i < count_unknowns; i++)
+	for (int i = (int)ss_unknown->number; i < (int)count_unknowns; i++)
 	{
 		if (x[i]->type != SS_MOLES)
 			break;
-		//cxxSS *ss_ptr = use.Get_ss_assemblage_ptr()->Find(x[i]->ss_name);
 		cxxSS *ss_ptr = (cxxSS *) x[i]->ss_ptr;
-		x[i]->ss_in = ss_ptr->Get_ss_in() ? TRUE : FALSE;
+		x[i]->ss_in = FALSE;
+		if (x[i]->phase->in == TRUE && ss_ptr->Get_ss_in())
+		{
+			x[i]->ss_in = TRUE;
+		}
 	}
 	return (OK);
 }
@@ -2309,11 +2340,11 @@ molalities(int allow_overflow)
  */
 	int i, j;
 	LDBLE total_g;
-	struct rxn_token *rxn_ptr;
+	class rxn_token *rxn_ptr;
 /*
  *   la for master species
  */
-	for (i = 0; i < count_master; i++)
+	for (i = 0; i < (int)master.size(); i++)
 	{
 		if (master[i]->in == REWRITE)
 		{
@@ -2322,10 +2353,16 @@ molalities(int allow_overflow)
 	}
 	if (dl_type_x != cxxSurface::NO_DL)
 	{
+		//s_h2o->tot_g_moles = s_h2o->moles;
+		//s_h2o->tot_dh2o_moles = 0.0;
+
+		if (calculating_deriv && use.Get_surface_ptr() != NULL) // DL_pitz
+			if (use.Get_surface_ptr()->Get_debye_lengths() > 0)
+				s_h2o->moles = mass_water_bulk_x / gfw_water;
 		s_h2o->tot_g_moles = s_h2o->moles;
 		s_h2o->tot_dh2o_moles = 0.0;
 	}
-	for (i = 0; i < count_s_x; i++)
+	for (i = 0; i < (int)this->s_x.size(); i++)
 	{
 		if (s_x[i]->type > HPLUS && s_x[i]->type != EX
 			&& s_x[i]->type != SURF)
@@ -2334,7 +2371,7 @@ molalities(int allow_overflow)
  *   lm and moles for all aqueous species
  */
 		s_x[i]->lm = s_x[i]->lk - s_x[i]->lg;
-		for (rxn_ptr = s_x[i]->rxn_x->token + 1; rxn_ptr->s != NULL;
+		for (rxn_ptr = &s_x[i]->rxn_x.token[0] + 1; rxn_ptr->s != NULL;
 			 rxn_ptr++)
 		{
 			s_x[i]->lm += rxn_ptr->s->la * rxn_ptr->coef;
@@ -2377,14 +2414,15 @@ molalities(int allow_overflow)
  *   other terms for diffuse layer model
  */
 	if (use.Get_surface_ptr() != NULL 
-		&& use.Get_surface_ptr()->Get_type() == cxxSurface::CD_MUSIC
-		&& dl_type_x != cxxSurface::NO_DL)
+		&& dl_type_x != cxxSurface::NO_DL
+		&& (use.Get_surface_ptr()->Get_type() == cxxSurface::CD_MUSIC
+			|| pitzer_model || calculating_deriv)) // DL_pitz
 	{
 		calc_all_donnan();
 	}
 
-	struct species *s_ptr = NULL;
-	for (i = 0; i < count_s_x; i++)
+	class species *s_ptr = NULL;
+	for (i = 0; i < (int)this->s_x.size(); i++)
 	{
 		s_ptr = s_x[i];
 		if (s_ptr->type > HPLUS && s_ptr->type != EX && s_ptr->type != SURF)
@@ -2499,217 +2537,7 @@ molalities(int allow_overflow)
 
 	return (OK);
 }
-#ifdef SKIP
-/* ---------------------------------------------------------------------- */
-int Phreeqc::
-molalities(int allow_overflow)
-/* ---------------------------------------------------------------------- */
-{
-/*
- *   Calculates la for master species
- *   Calculates lm and moles from lk, lg, and la's of master species
- *   Adjusts lm of h2 and o2.
- */
-	int i, j;
-	LDBLE total_g;
-	struct rxn_token *rxn_ptr;
-/*
- *   la for master species
- */
-	for (i = 0; i < count_master; i++)
-	{
-		if (master[i]->in == REWRITE)
-		{
-			master[i]->s->la = master[i]->s->lm + master[i]->s->lg;
-		}
-	}
-	if (dl_type_x != cxxSurface::NO_DL)
-	{
-		s_h2o->tot_g_moles = s_h2o->moles;
-		s_h2o->tot_dh2o_moles = 0.0;
-	}
-	for (i = 0; i < count_s_x; i++)
-	{
-		if (s_x[i]->type > HPLUS && s_x[i]->type != EX
-			&& s_x[i]->type != SURF)
-			continue;
-/*
- *   lm and moles for all aqueous species
- */
-		s_x[i]->lm = s_x[i]->lk - s_x[i]->lg;
-		for (rxn_ptr = s_x[i]->rxn_x->token + 1; rxn_ptr->s != NULL;
-			 rxn_ptr++)
-		{
-			s_x[i]->lm += rxn_ptr->s->la * rxn_ptr->coef;
-			/*
-			if (isnan(rxn_ptr->s->la))
-			{
-				fprintf(stderr,"molalities la %s %e\n", rxn_ptr->s->name, rxn_ptr->s->la);
-			}
-			*/
-		}
-		if (s_x[i]->type == EX)
-		{
-			s_x[i]->moles = Utilities::safe_exp(s_x[i]->lm * LOG_10);
 
-		}
-		else if (s_x[i]->type == SURF)
-		{
-			s_x[i]->moles = Utilities::safe_exp(s_x[i]->lm * LOG_10);
-
-		}
-		else
-		{
-			s_x[i]->moles = under(s_x[i]->lm) * mass_water_aq_x;
-			if (s_x[i]->moles / mass_water_aq_x > 100)
-			{
-				log_msg(sformatf( "Overflow: %s\t%e\t%e\t%d\n",
-						   s_x[i]->name,
-						   (double) (s_x[i]->moles / mass_water_aq_x),
-						   (double) s_x[i]->lm, iterations));
-
-				if (iterations >= 0 && allow_overflow == FALSE)
-				{
-					return (ERROR);
-				}
-			}
-
-		}
-	}
-/*
- *   other terms for diffuse layer model
- */
-	if (use.Get_surface_ptr() != NULL && use.Get_surface_ptr()->Get_type() == cxxSurface::CD_MUSIC
-		&& dl_type_x != cxxSurface::NO_DL)
-		calc_all_donnan();
-
-	for (i = 0; i < count_s_x; i++)
-	{
-		if (s_x[i]->type > HPLUS && s_x[i]->type != EX
-			&& s_x[i]->type != SURF)
-			continue;
-		if (use.Get_surface_ptr() != NULL && dl_type_x != cxxSurface::NO_DL
-			&& s_x[i]->type <= HPLUS)
-		{
-			total_g = 0.0;
-			s_x[i]->tot_dh2o_moles = 0.0;
-			for (j = 0; j < (int) use.Get_surface_ptr()->Get_surface_charges().size(); j++)
-			{
-				int is = s_x[i]->number;
-				cxxSurfaceCharge & charge_ref = use.Get_surface_ptr()->Get_surface_charges()[j];
-/*
- *   partially corrected formulation assumes mass of water in diffuse layer
- *   is insignificant. Excess is calculated on the basis of moles_water_aq_x
- *   instead of moles_water_bulk.
- */
-				/* revised eq. 61 */
-				s_diff_layer[is][charge_ref.Get_name()].Set_g_moles(s_x[i]->moles * s_x[i]->erm_ddl *
-					(charge_ref.Get_g_map()[s_x[i]->z].Get_g() +
-					charge_ref.Get_mass_water() /
-					mass_water_aq_x));
-				if (s_x[i]->moles > 1e-30)
-				{
-					s_diff_layer[is][charge_ref.Get_name()].Set_dg_g_moles(s_x[i]->dg * s_diff_layer[is][charge_ref.Get_name()].Get_g_moles() /
-						s_x[i]->moles);
-				}
-
-				/*
-				 *  first term of 63 is summed for all surfaces in
-				 *  s_x[i]->tot_g_moles. This sum is then used in
-				 *  the jacobian for species i
-				 */
-				total_g +=
-					charge_ref.Get_g_map()[s_x[i]->z].Get_g() +
-					charge_ref.Get_mass_water() /
-					mass_water_aq_x;
-				/* revised eq. 63, second term */
-				/* g.dg is dg/dx(-2y**2) or dg/d(ln y) */
-				s_diff_layer[is][charge_ref.Get_name()].Set_dx_moles(
-					s_x[i]->moles * s_x[i]->erm_ddl *
-					charge_ref.Get_g_map()[s_x[i]->z].Get_dg());
-				/* revised eq. 63, third term */
-				s_diff_layer[is][charge_ref.Get_name()].Set_dh2o_moles(
-					-s_x[i]->moles * s_x[i]->erm_ddl *
-					charge_ref.Get_mass_water() /
-					mass_water_aq_x);
-				s_x[i]->tot_dh2o_moles += s_diff_layer[is][charge_ref.Get_name()].Get_dh2o_moles();
-
-				/* surface related to phase */
-				s_diff_layer[is][charge_ref.Get_name()].Set_drelated_moles(
-					s_x[i]->moles * s_x[i]->erm_ddl *
-					charge_ref.Get_specific_area() *
-					use.Get_surface_ptr()->Get_thickness() / mass_water_aq_x);
-			}
-			s_x[i]->tot_g_moles =
-				s_x[i]->moles * (1 + total_g /* s_x[i]->erm_ddl */ );
-
-			/* note that dg is for cb, act water, mu eqns */
-			/* dg_total_g for mole balance eqns */
-			/* dg_g_moles for surface cb */
-
-			if (s_x[i]->moles > 1e-30)
-			{
-				s_x[i]->dg_total_g =
-					s_x[i]->dg * s_x[i]->tot_g_moles / s_x[i]->moles;
-			}
-			else
-			{
-				s_x[i]->dg_total_g = 0.0;
-			}
-			if (debug_diffuse_layer == TRUE)
-			{
-				output_msg(sformatf( "%s\t%e\t%e\n", s_x[i]->name,
-						   (double) s_x[i]->moles,
-						   (double) s_x[i]->tot_g_moles));
-				output_msg(sformatf( "\tg\n"));
-				for (j = 0; j < (int) use.Get_surface_ptr()->Get_surface_charges().size(); j++)
-				{
-					cxxSurfaceCharge &charge_ref = use.Get_surface_ptr()->Get_surface_charges()[j];
-					output_msg(sformatf( "\t%e",
-							   (double) charge_ref.Get_g_map()[s_x[i]->z].Get_g()));
-				}
-				output_msg(sformatf( "\n\tg_moles\n"));
-				for (j = 0; j < (int) use.Get_surface_ptr()->Get_surface_charges().size(); j++)
-				{
-					cxxSurfaceCharge &charge_ref = use.Get_surface_ptr()->Get_surface_charges()[j];
-					int is = s_x[i]->number;
-					output_msg(sformatf( "\t%e",
-						(double) s_diff_layer[is][charge_ref.Get_name()].Get_g_moles()));
-				}
-				output_msg(sformatf( "\n\tdg\n"));
-				for (j = 0; j < (int) use.Get_surface_ptr()->Get_surface_charges().size(); j++)
-				{
-					cxxSurfaceCharge &charge_ref = use.Get_surface_ptr()->Get_surface_charges()[j];
-					output_msg(sformatf( "\t%e",
-							   (double) charge_ref.Get_g_map()[s_x[i]->z].Get_dg()));
-				}
-				output_msg(sformatf( "\n\tdx_moles\n"));
-				for (j = 0; j < (int) use.Get_surface_ptr()->Get_surface_charges().size(); j++)
-				{
-					int is = s_x[i]->number;
-					cxxSurfaceCharge &charge_ref = use.Get_surface_ptr()->Get_surface_charges()[j];
-					output_msg(sformatf( "\t%e",
-						(double) s_diff_layer[is][charge_ref.Get_name()].Get_dx_moles()));
-				}
-				output_msg(sformatf( "\n\tdh2o_moles\t%e\n",
-						   (double) s_x[i]->tot_dh2o_moles));
-				for (j = 0; j < (int) use.Get_surface_ptr()->Get_surface_charges().size(); j++)
-				{
-					cxxSurfaceCharge &charge_ref = use.Get_surface_ptr()->Get_surface_charges()[j];
-					int is = s_x[i]->number;
-					output_msg(sformatf( "\t%e",
-						s_diff_layer[is][charge_ref.Get_name()].Get_dh2o_moles()));
-				}
-				output_msg(sformatf( "\n"));
-			}
-		}
-	}
-	calc_gas_pressures();
-	calc_ss_fractions();
-
-	return (OK);
-}
-#endif
 /* ---------------------------------------------------------------------- */
 int Phreeqc::
 calc_gas_pressures(void)
@@ -2717,8 +2545,8 @@ calc_gas_pressures(void)
 {
 	int n_g = 0;
 	LDBLE lp, V_m = 0;
-	struct rxn_token *rxn_ptr;
-	std::vector<struct phase *> phase_ptrs;
+	class rxn_token *rxn_ptr;
+	std::vector<class phase *> phase_ptrs;
 	bool PR = false, pr_done = false;
 /*
  *   moles and partial pressures for gases
@@ -2742,7 +2570,7 @@ calc_gas_pressures(void)
 	{
 		const cxxGasComp * gas_comp_ptr = &(gas_phase_ptr->Get_gas_comps()[i]);
 		int j;
-		struct phase *phase_ptr = phase_bsearch(gas_comp_ptr->Get_phase_name().c_str(), &j, FALSE);
+		class phase *phase_ptr = phase_bsearch(gas_comp_ptr->Get_phase_name().c_str(), &j, FALSE);
 		if (phase_ptr->in == TRUE)
 		{
 			phase_ptrs.push_back(phase_ptr);
@@ -2785,13 +2613,12 @@ calc_gas_pressures(void)
 					V_m = (2. * gas_phase_ptr->Get_v_m() + V_m) / 3;
 				else
 					V_m = (1. * gas_phase_ptr->Get_v_m() + V_m) / 2;
-				if (iterations > 99 && numerical_fixed_volume == false)
+				if ((pitzer_model || iterations > 99) && numerical_fixed_volume == false)
 				{
 					//V_m *= 1; /* debug */
 					numerical_fixed_volume = true;
 					//switch_numerical = true;
-					warning_msg
-						("Numerical method failed, switching to numerical derivatives.");
+					if (!pitzer_model) warning_msg("Numerical method failed, switching to numerical derivatives.");
 					prep();
 					//switch_numerical = false;
 				}
@@ -2811,18 +2638,18 @@ calc_gas_pressures(void)
 	{
 		const cxxGasComp *gas_comp = &(gas_phase_ptr->Get_gas_comps()[i]);
 		int j;
-		struct phase *phase_ptr = phase_bsearch(gas_comp->Get_phase_name().c_str(), &j, FALSE);
+		class phase *phase_ptr = phase_bsearch(gas_comp->Get_phase_name().c_str(), &j, FALSE);
 		if (phase_ptr->in == TRUE)
 		{
 			lp = -phase_ptr->lk;
-			for (rxn_ptr = phase_ptr->rxn_x->token + 1; rxn_ptr->s != NULL;
+			for (rxn_ptr = &phase_ptr->rxn_x.token[0] + 1; rxn_ptr->s != NULL;
 				 rxn_ptr++)
 			{
 				lp += rxn_ptr->s->la * rxn_ptr->coef;
 			}
 			phase_ptr->p_soln_x = exp(LOG_10 * (lp - phase_ptr->pr_si_f));
-			if (!strcmp(phase_ptr->name, "H2O(g)") && phase_ptr->p_soln_x > 90)
-					phase_ptr->p_soln_x = 90;
+			//if (!strcmp(phase_ptr->name, "H2O(g)") && phase_ptr->p_soln_x > 90)
+			//		phase_ptr->p_soln_x = 90;
 
 			if (gas_phase_ptr->Get_type() == cxxGasPhase::GP_PRESSURE)
 			{
@@ -2866,22 +2693,22 @@ calc_gas_pressures(void)
 		 * Fixed-volume gas phase reacting with a solution
 		 * Change pressure used in logK to pressure of gas phase
 		 */
-		if (gas_phase_ptr->Get_total_p() > 1500)
+		if (gas_phase_ptr->Get_total_p() > MAX_P_NONLLNL && llnl_temp.size() == 0)
 		{
 			gas_phase_ptr->Set_total_moles(0);
 			for (size_t i = 0; i < gas_phase_ptr->Get_gas_comps().size(); i++)
 			{
 				const cxxGasComp *gas_comp = &(gas_phase_ptr->Get_gas_comps()[i]);
 				int j;
-				struct phase *phase_ptr = phase_bsearch(gas_comp->Get_phase_name().c_str(), &j, FALSE);
+				class phase *phase_ptr = phase_bsearch(gas_comp->Get_phase_name().c_str(), &j, FALSE);
 				if (phase_ptr->in == TRUE)
 				{
-					phase_ptr->moles_x *= 1500.0 / gas_phase_ptr->Get_total_p();
+					phase_ptr->moles_x *= MAX_P_NONLLNL / gas_phase_ptr->Get_total_p();
 					gas_phase_ptr->Set_total_moles(gas_phase_ptr->Get_total_moles() +
 						phase_ptr->moles_x);
 				}
 			}
-			gas_phase_ptr->Set_total_p(1500.0);
+			gas_phase_ptr->Set_total_p(MAX_P_NONLLNL);
 		}
 	}
 
@@ -2924,7 +2751,7 @@ calc_ss_fractions(void)
 		{
 			cxxSScomp *comp_ptr = &(ss_ptr->Get_ss_comps()[k]);
 			int l;
-			struct phase *phase_ptr = phase_bsearch(comp_ptr->Get_name().c_str(), &l, FALSE);
+			class phase *phase_ptr = phase_bsearch(comp_ptr->Get_name().c_str(), &l, FALSE);
 			moles = comp_ptr->Get_moles();
 			if (moles < 0)
 			{
@@ -2953,7 +2780,8 @@ ss_binary(cxxSS *ss_ptr)
 /* ---------------------------------------------------------------------- */
 {
 	LDBLE nb, nc, n_tot, xb, xc, dnb, dnc, l_a0, l_a1;
-	LDBLE xb2, xb3, xb4, xc2, xc3;
+	//LDBLE xb2, xb3, xb4, xc2, xc3;
+	LDBLE xb2, xc2;
 	LDBLE xb1, xc1;
 /*
  * component 0 is major component
@@ -2968,8 +2796,8 @@ ss_binary(cxxSS *ss_ptr)
 	cxxSScomp *comp0_ptr = &(ss_ptr->Get_ss_comps()[0]);
 	cxxSScomp *comp1_ptr = &(ss_ptr->Get_ss_comps()[1]);
 	int l;
-	struct phase *phase0_ptr = phase_bsearch(comp0_ptr->Get_name().c_str(), &l, FALSE);
-	struct phase *phase1_ptr = phase_bsearch(comp1_ptr->Get_name().c_str(), &l, FALSE);
+	class phase *phase0_ptr = phase_bsearch(comp0_ptr->Get_name().c_str(), &l, FALSE);
+	class phase *phase1_ptr = phase_bsearch(comp1_ptr->Get_name().c_str(), &l, FALSE);
 
 	nc = comp0_ptr->Get_moles();
 	xc = nc / n_tot;
@@ -3040,12 +2868,12 @@ ss_binary(cxxSS *ss_ptr)
 			comp1_ptr->Get_log10_lambda();
 
 		xc2 = xc * xc;
-		xc3 = xc2 * xc;
+		//xc3 = xc2 * xc;
 		xb2 = xb * xb;
-		xb3 = xb2 * xb;
-		xb4 = xb3 * xb;
-		xb4 = xb4;
-		xc3 = xc3;
+		//xb3 = xb2 * xb;
+		//xb4 = xb3 * xb;
+		/* xb4 = xb4; */
+		/* xc3 = xc3; */
 
 		/* used derivation that did not substitute x2 = 1-x1 */
 
@@ -3099,7 +2927,7 @@ ss_ideal(cxxSS *ss_ptr)
 	{
 		cxxSScomp *compk_ptr = &(ss_ptr->Get_ss_comps()[k]);
 		int l;
-		struct phase *phasek_ptr = phase_bsearch(compk_ptr->Get_name().c_str(), &l, FALSE);
+		class phase *phasek_ptr = phase_bsearch(compk_ptr->Get_name().c_str(), &l, FALSE);
 		n_tot1 = 0;
 		for (size_t j = 0; j < ss_ptr->Get_ss_comps().size(); j++)
 		{
@@ -3157,7 +2985,7 @@ reset(void)
  */
 		for (i = 0; i < count_unknowns; i++)
 		{
-			if (x[i]->type == PP || x[i]->type == SS_MOLES)
+			if ((x[i]->type == PP || x[i]->type == SS_MOLES) && x[i]->phase->in == TRUE)
 			{
 
 				if (delta[i] < -1e8)
@@ -3176,21 +3004,21 @@ reset(void)
 					assert(comp_ptr);
 					if ((delta[i] < 0.0)
 						&& (-delta[i] >
-							(comp_ptr->Get_initial_moles() - x[i]->moles)))
+						(comp_ptr->Get_initial_moles() - x[i]->moles)))
 					{
 						if ((comp_ptr->Get_initial_moles() - x[i]->moles) !=
 							0.0)
 						{
 							f0 = fabs(delta[i] /
-									  (comp_ptr->Get_initial_moles() -
-									   x[i]->moles));
+								(comp_ptr->Get_initial_moles() -
+									x[i]->moles));
 							if (f0 > factor)
 							{
 								if (debug_model == TRUE)
 								{
 									output_msg(sformatf(
-											   "%-10.10s, Precipitating too much dissolve_only mineral.\tDelta %e\tCurrent %e\tInitial %e\n",
-											   x[i]->description,
+										"%-10.10s, Precipitating too much dissolve_only mineral.\tDelta %e\tCurrent %e\tInitial %e\n",
+										x[i]->description,
 											   (double) delta[i],
 											   (double) x[i]->moles,
 											   (double) comp_ptr->Get_initial_moles()));
@@ -3203,9 +3031,9 @@ reset(void)
 							if (debug_model == TRUE)
 							{
 								output_msg(sformatf(
-										   "%-10.10s, Precipitating dissolve_only mineral.\tDelta %e\n",
-										   x[i]->description,
-										   (double) delta[i]));
+									"%-10.10s, Precipitating dissolve_only mineral.\tDelta %e\n",
+									x[i]->description,
+								    (double) delta[i]));
 							}
 							delta[i] = 0;
 						}
@@ -3220,7 +3048,7 @@ reset(void)
 						if (debug_model == TRUE)
 						{
 							output_msg(sformatf(
-									   "%-10.10s, Removing more than total mineral.\t%f\n",
+								"%-10.10s, Removing more than total mineral.\t%f\n",
 									   x[i]->description, (double) f0));
 						}
 						factor = f0;
@@ -3231,17 +3059,17 @@ reset(void)
 					if (debug_model == TRUE)
 					{
 						output_msg(sformatf(
-								   "%-10.10s\tDelta: %e\tMass: %e   "
-								   "Dissolving mineral with 0.0 mass.\n ",
+							"%-10.10s\tDelta: %e\tMass: %e   "
+							"Dissolving mineral with 0.0 mass.\n ",
 								   x[i]->description, (double) delta[i],
 								   (double) x[i]->moles));
 					}
 					delta[i] = 0.0;
 				}
 				else if (x[i]->ss_comp_name != NULL && delta[i] < -x[i]->phase->delta_max)
-				// Uses delta_max computed in step
-				// delta_max is the maximum amount of the mineral that could form based
-				// on the limiting element in the system
+					// Uses delta_max computed in step
+					// delta_max is the maximum amount of the mineral that could form based
+					// on the limiting element in the system
 				{
 					f0 = -delta[i] / x[i]->phase->delta_max;
 					if (f0 > factor)
@@ -3249,12 +3077,40 @@ reset(void)
 						if (debug_model == TRUE)
 						{
 							output_msg(sformatf(
-									   "%-10.10s, Precipitating too much mineral.\t%f\n",
+								"%-10.10s, Precipitating too much mineral.\t%f\n",
 									   x[i]->description, (double) f0));
 						}
 						factor = f0;
 					}
 				}
+				else if (x[i]->ss_comp_name != NULL && delta[i] < -pe_step_size*x[i]->moles)
+				{
+					f0 = (-delta[i]) / (pe_step_size*x[i]->moles);
+					if (f0 > factor)
+					{
+						if (debug_model == TRUE)
+						{
+							output_msg(sformatf(
+								"%-10.10s, Precipitating too much mineral.\t%f\n",
+								x[i]->description, (double)f0));
+						}
+						factor = f0;
+					}
+				}
+				else if (x[i]->ss_comp_name != NULL && delta[i] > x[i]->moles/ pe_step_size)
+				{
+					f0 = (delta[i]) / (x[i]->moles/ pe_step_size);
+					if (f0 > factor)
+					{
+						if (debug_model == TRUE)
+						{
+							output_msg(sformatf(
+								"%-10.10s, Precipitating too much mineral.\t%f\n",
+								x[i]->description, (double)f0));
+						}
+						factor = f0;
+					}
+				}
 			}
 		}
 	}
@@ -3286,7 +3142,7 @@ reset(void)
 			x[i]->delta = 0.0;
 		}
 
-		for (i = 0; i < count_sum_delta; i++)
+		for (i = 0; i < (int)sum_delta.size(); i++)
 		{
 			*sum_delta[i].target += *sum_delta[i].source * sum_delta[i].coef;
 		}
@@ -3724,7 +3580,9 @@ reset(void)
 		else if (x[i]->type == MH2O)
 		{
 			if (mass_water_switch == TRUE)
+			{
 				continue;
+			}
 			/*if (fabs(delta[i]) > epsilon * mass_water_aq_x) converge=FALSE; */
 			/* ln(gh2o) + delta, log(gh2o) + d, gh2o * 10**d */
 			d = exp(delta[i]);
@@ -3738,7 +3596,6 @@ reset(void)
 						   (double) delta[i], "10**d/c", (double) d));
 			}
 			mass_water_aq_x *= d;
-
 			mass_water_bulk_x = mass_water_aq_x + mass_water_surfaces_x;
 			if (debug_model == TRUE && dl_type_x != cxxSurface::NO_DL)
 			{
@@ -3749,7 +3606,7 @@ reset(void)
 						   (double) mass_water_surfaces_x));
 			}
 			x[i]->master[0]->s->moles = mass_water_aq_x / gfw_water;
-/*appt */
+
 			if (use.Get_surface_ptr() != NULL)
 			{
 				if (use.Get_surface_ptr()->Get_debye_lengths() > 0)
@@ -3832,12 +3689,15 @@ reset(void)
 				//{
 				//	patm_x = ( 1 * patm_x + p_sat) / 2.0;
 				//}
-				if (patm_x > 1500)
-				  patm_x = 1500;
+				if (llnl_temp.size() == 0)
+				{
+					if (patm_x > MAX_P_NONLLNL)
+						patm_x = MAX_P_NONLLNL;
+				}
 			}
 			last_patm_x = patm_x;
 		}
-		else if (x[i]->type == SS_MOLES)
+		else if (x[i]->type == SS_MOLES && x[i]->ss_in == TRUE)
 		{
 
 			/*if (fabs(delta[i]) > epsilon) converge=FALSE; */
@@ -3921,7 +3781,7 @@ residuals(void)
 	LDBLE sum_residual;
 	LDBLE sinh_constant;
 	LDBLE sum, sum1;
-	struct master *master_ptr, *master_ptr1, *master_ptr2;
+	class master *master_ptr, *master_ptr1, *master_ptr2;
 	LDBLE sigmaddl, negfpsirt;
 	int print_fail;
 	std::vector<LDBLE> cd_psi;
@@ -4195,8 +4055,10 @@ residuals(void)
 		}
 		else if (x[i]->type == SS_MOLES)
 		{
+			if (x[i]->ss_in == FALSE)
+				continue;
 			residual[i] = x[i]->f * LOG_10;
-			if (fabs(residual[i]) > l_toler && x[i]->ss_in == TRUE)
+			if (fabs(residual[i]) > l_toler)
 			{
 				if (print_fail)
 					output_msg(sformatf(
@@ -4293,27 +4155,22 @@ residuals(void)
 			}
 			else
 			{
-/*
- *   sinh_constant is (8 e e0 R T 1000)**1/2
- *				 = sqrt(8*EPSILON*EPSILON_ZERO*(R_KJ_DEG_MOL*1000)*t_x*1000)
- *				 ~ 0.1174 at 25C
- */
-				residual[i] =
-					sinh_constant * sqrt(mu_x) *
-					sinh(x[i]->master[0]->s->la * LOG_10) -
-					x[i]->f * F_C_MOL / (charge_ptr->Get_specific_area() *
-										 charge_ptr->Get_grams());
+				residual[i] = sinh_constant * sqrt(mu_x) * sinh(x[i]->master[0]->s->la * LOG_10) -
+					x[i]->f * F_C_MOL / (charge_ptr->Get_specific_area() * charge_ptr->Get_grams());
 			}
 			if (debug_model == TRUE)
 			{
 				output_msg(sformatf( "Charge/Potential\n"));
 				if (charge_ptr->Get_grams() > 0)
 				{
-					output_msg(sformatf(
-							   "\tSum of surface charge %e eq\n",
-							   (double) (x[i]->f
-										 /* F_C_MOL / (x[i]->surface_charge->specific_area * x[i]->surface_charge->grams) */
-							   )));
+					if (dl_type_x != cxxSurface::NO_DL)
+						output_msg(sformatf("\tSum of surface + diffuse layer charge %e eq\n", (double)(x[i]->f)));
+					else
+						output_msg(sformatf(
+							"\tSum of surface charge %e eq\n",
+							(double)(x[i]->f
+								/* F_C_MOL / (x[i]->surface_charge->specific_area * x[i]->surface_charge->grams) */
+								)));
 				}
 				else
 				{
@@ -4381,7 +4238,7 @@ residuals(void)
 				cd_psi.push_back(-(master_ptr2->s->la * LOG_10) * R_KJ_DEG_MOL * tk_x /
 					F_KJ_V_EQ);
 				sum = 0;
-				for (j = 0; j < x[i]->count_comp_unknowns; j++)
+				for (size_t j = 0; j < x[i]->comp_unknowns.size(); j++)
 				{
 					sum +=
 						x[i]->comp_unknowns[j]->moles *
@@ -4432,7 +4289,10 @@ residuals(void)
 				output_msg(sformatf( "Charge/Potential\n"));
 				if (charge_ptr->Get_grams() > 0)
 				{
-					output_msg(sformatf(
+					if (dl_type_x != cxxSurface::NO_DL)
+						output_msg(sformatf("\tSum of surface + diffuse layer charge %e eq\n", (double)(x[i]->f)));
+					else
+						output_msg(sformatf(
 							   "\tSum of surface charge %e eq\n",
 							   (double) (x[i]->f
 										 /* F_C_MOL / (x[i]->surface_charge->specific_area * x[i]->surface_charge->grams) */
@@ -4503,7 +4363,7 @@ residuals(void)
 			{
 				sum = 0;
 				sum1 = 0;
-				for (j = 0; j < count_s_x; j++)
+				for (j = 0; j < (int)this->s_x.size(); j++)
 				{
 					if (s_x[j]->type == SURF)
 					{
@@ -4549,7 +4409,7 @@ residuals(void)
 				negfpsirt = master_ptr2->s->la * LOG_10;
 				sum = 0;
 				sum1 = 0;
-				for (j = 0; j < count_s_x; j++)
+				for (j = 0; j < (int)this->s_x.size(); j++)
 				{
 					if (s_x[j]->type < H2O)
 					{
@@ -4669,7 +4529,7 @@ residuals(void)
 /*
  *   Store residuals in array
  */
-		array[(i + 1) * (count_unknowns + 1) - 1] = residual[i];
+		my_array[((size_t)i + 1) * (count_unknowns + 1) - 1] = residual[i];
 		sum_residual += fabs(residual[i]);
 	}
 /*
@@ -4704,7 +4564,7 @@ set(int initial)
 		return (set_sit(initial));
 	iterations = -1;
 	solution_ptr = use.Get_solution_ptr();
-	for (i = 0; i < count_s_x; i++)
+	for (i = 0; i < (int)this->s_x.size(); i++)
 	{
 		s_x[i]->lm = LOG_ZERO_MOLALITY;
 		s_x[i]->lg = 0.0;
@@ -4749,7 +4609,7 @@ initial_guesses(void)
  */
 	int i;
 	cxxSolution *solution_ptr;
-
+	// mu_x is reset here, but the real, already calculated mu_x must be used for INITIAL_EXCHANGE & _SURFACE appt
 	solution_ptr = use.Get_solution_ptr();
 	mu_x =
 		s_hplus->moles +
@@ -4800,9 +4660,9 @@ initial_guesses(void)
 			}
 		}
 		else if (x[i]->type == SURFACE_CB)
-		{
-			x[i]->master[0]->s->la = 0.0;
-		}
+			{
+				x[i]->master[0]->s->la = 0.0;
+			}
 	}
 	return (OK);
 }
@@ -4923,10 +4783,7 @@ revise_guesses(void)
 					{
 						repeat = TRUE;
 						d = 0;
-#ifdef SKIP
-						d = weight * log10(fabs(x[i]->moles / x[i]->sum));
-						double d1 = d;
-#else
+
 						// avoid underflows and overflows
 						if (x[i]->moles > 1e101 || x[i]->moles < 1e-101 ||
 							x[i]->sum > 1e101 || x[i]->sum < 1e-101)
@@ -4965,7 +4822,6 @@ revise_guesses(void)
 						{
 							x[i]->master[0]->s->la += 5.0;
 						}
-#endif
 					}
 					if (debug_set == TRUE)
 					{
@@ -5027,8 +4883,8 @@ sum_species(void)
  *
  *   Sums total valence states and stores in master[i]->total.
  */
-	int i, j;
-	struct master *master_ptr;
+	int i;
+	class master *master_ptr;
 /*
  *   Set global variables
  */
@@ -5052,7 +4908,7 @@ sum_species(void)
 	total_ions_x = 0.0;
 	total_o_x = 0.0;
 	total_h_x = 0.0;
-	for (i = 0; i < count_s_x; i++)
+	for (i = 0; i < (int)this->s_x.size(); i++)
 	{
 		if (s_x[i]->type == EX)
 			continue;
@@ -5080,12 +4936,12 @@ sum_species(void)
 /*
  *   Sum valence states, put in master->total
  */
-	for (i = 0; i < count_master; i++)
+	for (i = 0; i < (int)master.size(); i++)
 	{
 		master[i]->total = 0.0;
 		master[i]->total_primary = 0.0;
 	}
-	for (i = 0; i < count_species_list; i++)
+	for (i = 0; i < (int)species_list.size(); i++)
 	{
 		if (species_list[i].master_s->secondary != NULL)
 		{
@@ -5109,7 +4965,7 @@ sum_species(void)
 			(x[i]->type == CB && x[i] != ph_unknown && x[i] != pe_unknown))
 		{
 			x[i]->sum = 0.0;
-			for (j = 0; x[i]->master[j] != NULL; j++)
+			for (size_t j = 0; j < x[i]->master.size(); j++)
 			{
 				x[i]->sum += x[i]->master[j]->total;
 			}
@@ -5122,7 +4978,7 @@ sum_species(void)
 /*
  *   Calculate total element concentrations
  */
-	for (i = 0; i < count_master; i++)
+	for (i = 0; i < (int)master.size(); i++)
 	{
 		master[i]->elt->primary->total_primary += master[i]->total;
 	}
@@ -5148,7 +5004,7 @@ surface_model(void)
  */
 	debug_diffuse_layer_save = debug_diffuse_layer;
 	debug_model_save = debug_model;
-	if (last_model.force_prep == TRUE)
+	if (last_model.force_prep)
 	{
 		same_model = FALSE;
 	}
@@ -5159,7 +5015,7 @@ surface_model(void)
 	if (dl_type_x != cxxSurface::NO_DL && same_model == FALSE)
 	{
 		s_diff_layer.clear();
-		for (i = 0; i < count_s; i++)
+		for (i = 0; i < (int)s.size(); i++)
 		{
 			std::map < std::string, cxxSpeciesDL > dl;
 			s_diff_layer.push_back(dl);
@@ -5216,6 +5072,7 @@ surface_model(void)
 	}
 	if (model() == ERROR)
 		return (ERROR);
+	
 	g_iterations = 0;
 
 	if (use.Get_surface_ptr()->Get_dl_type() == cxxSurface::DONNAN_DL)
@@ -5230,6 +5087,7 @@ surface_model(void)
 			mb_sums();
 			if (model() == ERROR)
 				return (ERROR);
+			
 			if (!use.Get_surface_ptr()->Get_related_phases()
 				&& !use.Get_surface_ptr()->Get_related_rate())
 				initial_surface_water();
@@ -5294,32 +5152,23 @@ free_model_allocs(void)
  *   free space allocated in model
  */
 	int i;
-	if (x != NULL)
+	for (i = 0; i < (int)x.size(); i++)
 	{
-		for (i = 0; i < max_unknowns; i++)
-		{
-			unknown_free(x[i]);
-		}
+		unknown_free(x[i]);
 	}
-	x = (struct unknown **) free_check_null(x);
+	x.clear();
+	count_unknowns = 0;
 	max_unknowns = 0;
-	array = (LDBLE *) free_check_null(array);
-	delta = (LDBLE *) free_check_null(delta);
-	residual = (LDBLE *) free_check_null(residual);
-	s_x = (struct species **) free_check_null(s_x);
-	count_s_x = 0;
-	sum_mb1 = (struct list1 *) free_check_null(sum_mb1);
-	count_sum_mb1 = 0;
-	sum_mb2 = (struct list2 *) free_check_null(sum_mb2);
-	count_sum_mb2 = 0;
-	sum_jacob0 = (struct list0 *) free_check_null(sum_jacob0);
-	count_sum_jacob0 = 0;
-	sum_jacob1 = (struct list1 *) free_check_null(sum_jacob1);
-	count_sum_jacob1 = 0;
-	sum_jacob2 = (struct list2 *) free_check_null(sum_jacob2);
-	count_sum_jacob2 = 0;
-	sum_delta = (struct list2 *) free_check_null(sum_delta);
-	count_sum_delta = 0;
+	my_array.clear();
+	delta.clear();
+	residual.clear();
+	s_x.clear();
+	sum_mb1.clear();
+	sum_mb2.clear();
+	sum_jacob0.clear();
+	sum_jacob1.clear();
+	sum_jacob2.clear();
+	sum_delta.clear();
 	return (OK);
 }
 
@@ -5455,22 +5304,23 @@ ss_f(LDBLE xb, LDBLE l_a0, LDBLE l_a1, LDBLE l_kc, LDBLE l_kb, LDBLE xcaq,
 	f = xcaq * (xb / r + xc) + xbaq * (xb + r * xc) - 1;
 	return (f);
 }
-
+//#define ORIGINAL
+#ifdef ORIGINAL
 /* ---------------------------------------------------------------------- */
 int Phreeqc::
 numerical_jacobian(void)
 /* ---------------------------------------------------------------------- */
 {
-	LDBLE *base;
+	std::vector<double> base;
 	LDBLE d, d1, d2;
 	int i, j;
 	cxxGasPhase *gas_phase_ptr = use.Get_gas_phase_ptr();
 	if (!
-		(numerical_deriv || 
+		(numerical_deriv ||
 		(use.Get_surface_ptr() != NULL && use.Get_surface_ptr()->Get_type() == cxxSurface::CD_MUSIC) ||
-		(gas_phase_ptr != NULL && gas_phase_ptr->Get_type() == cxxGasPhase::GP_VOLUME && 
-		(gas_phase_ptr->Get_pr_in() || force_numerical_fixed_volume) && numerical_fixed_volume) 
-		))
+			(gas_phase_ptr != NULL && gas_phase_ptr->Get_type() == cxxGasPhase::GP_VOLUME &&
+			(gas_phase_ptr->Get_pr_in() || force_numerical_fixed_volume) && numerical_fixed_volume)
+			))
 		return(OK);
 
 	calculating_deriv = TRUE;
@@ -5484,23 +5334,17 @@ numerical_jacobian(void)
 
 	for (i = 0; i < count_unknowns; i++)
 	{
-		array[i] = 0.0;
+		my_array[i] = 0.0;
 	}
 	for (i = 1; i < count_unknowns; i++)
 	{
-		memcpy((void *) &(array[i * (count_unknowns + 1)]),
-			   (void *) &(array[0]), (size_t) count_unknowns * sizeof(LDBLE));
-	}
-
-	base = (LDBLE *) PHRQ_malloc((size_t) count_unknowns * sizeof(LDBLE));
-	if (base == NULL)
-		malloc_error();
-	for (i = 0; i < count_unknowns; i++)
-	{
-		base[i] = residual[i];
+		memcpy((void *) &(my_array[(size_t)i * (count_unknowns + 1)]),
+			   (void *) &(my_array[0]), count_unknowns * sizeof(LDBLE));
 	}
+	base.resize(count_unknowns);
+	base = residual;
 	d = 0.0001;
-	d1 = d * log(10.0);
+	d1 = d * LOG_10;
 	d2 = 0;
 	for (i = 0; i < count_unknowns; i++)
 	{
@@ -5516,24 +5360,32 @@ numerical_jacobian(void)
 		case SURFACE_CB1:
 		case SURFACE_CB2:
 			x[i]->master[0]->s->la += d;
-			d2 = d1;
+			d2 = d * LOG_10;
 			break;
 		case MH:
 			s_eminus->la += d;
-			d2 = d1;
+			d2 = d * LOG_10;
 			break;
 		case AH2O:
 			x[i]->master[0]->s->la += d;
-			d2 = d1;
+			d2 = d * LOG_10;
 			break;
 		case PITZER_GAMMA:
 			x[i]->s->lg += d;
 			d2 = d;
 			break;
 		case MH2O:
-			mass_water_aq_x *= (1.0 + d);
+			//mass_water_aq_x *= (1 + d);
+			//x[i]->master[0]->s->moles = mass_water_aq_x / gfw_water;
+			//d2 = log(1.0 + d);
+			//break;
+			// DL_pitz
+			d1 = mass_water_aq_x * d;
+			mass_water_aq_x += d1;
+			if (use.Get_surface_in() && dl_type_x == cxxSurface::DONNAN_DL)
+				mass_water_bulk_x += d1;
 			x[i]->master[0]->s->moles = mass_water_aq_x / gfw_water;
-			d2 = log(1.0 + d);
+			d2 = d1;
 			break;
 		case MU:
 			d2 = d * mu_x;
@@ -5558,8 +5410,8 @@ numerical_jacobian(void)
 				delta[j] = 0.0;
 			}
 			/*d2 = -1e-8; */
-			d2 = -d * x[i]->moles;
-			d2 = -.1 * x[i]->moles;
+			d2 = d * 10 * x[i]->moles;
+			//d2 = -.1 * x[i]->moles;
 			/*
 			   if (d2 > -1e-10) d2 = -1e-10;
 			   calculating_deriv = FALSE;
@@ -5573,8 +5425,8 @@ numerical_jacobian(void)
 		case GAS_MOLES:
 			if (gas_in == FALSE)
 				continue;
-
-			d2 = d * x[i]->moles;
+			d2 = (x[i]->moles > 1 ? 1 : 20);
+			d2 *= d * x[i]->moles;
 			if (d2 < 1e-14)
 				d2 = 1e-14;
 			x[i]->moles += d2;
@@ -5596,11 +5448,13 @@ numerical_jacobian(void)
 			  LDBLE t = (LDBLE) pow((LDBLE) 10.0, (LDBLE) (DBL_MAX_10_EXP - 50.0));
 				if (residual[j]  > t)
 				{
-					array[j * (count_unknowns + 1) + i] = -pow(10.0, DBL_MAX_10_EXP - 50.0);
+					my_array[(size_t)j * (count_unknowns + 1) + (size_t)i] = -pow(10.0, DBL_MAX_10_EXP - 50.0);
 				}
 				else
 				{
-					array[j * (count_unknowns + 1) + i] = -(residual[j] - base[j]) / d2;
+					my_array[(size_t)j * (count_unknowns + 1) + (size_t)i] = -(residual[j] - base[j]) / d2;
+					if (x[i]->type == MH2O) // DL_pitz
+						my_array[(size_t)j * (count_unknowns + 1) + (size_t)i] *= mass_water_aq_x;
 				}
 			}
 			else if (residual[j] < -1.0e101)
@@ -5608,17 +5462,21 @@ numerical_jacobian(void)
 				LDBLE t = pow((LDBLE) 10.0, (LDBLE) (DBL_MIN_10_EXP + 50.0));
 				if (residual[j]  < -t)
 				{
-					array[j * (count_unknowns + 1) + i] = pow(10.0, DBL_MIN_10_EXP + 50.0);
+					my_array[(size_t)j * (count_unknowns + 1) + (size_t)i] = pow(10.0, DBL_MIN_10_EXP + 50.0);
 				}
 				else
 				{
-					array[j * (count_unknowns + 1) + i] = -(residual[j] - base[j]) / d2;
+					my_array[(size_t)j * (count_unknowns + 1) + (size_t)i] = -(residual[j] - base[j]) / d2;
+					if (x[i]->type == MH2O) // DL_pitz
+						my_array[(size_t)j * (count_unknowns + 1) + (size_t)i] *= mass_water_aq_x;
 				}
 			}
 			else
 			{
-				array[j * (count_unknowns + 1) + i] = -(residual[j] - base[j]) / d2;
-				if (!PHR_ISFINITE(array[j * (count_unknowns + 1) + i]))
+				my_array[(size_t)j * (count_unknowns + 1) + (size_t)i] = -(residual[j] - base[j]) / d2;
+				if (x[i]->type == MH2O) // DL_pitz
+					my_array[(size_t)j * (count_unknowns + 1) + (size_t)i] *= mass_water_aq_x;
+				if (!PHR_ISFINITE(my_array[(size_t)j * (count_unknowns + 1) + (size_t)i]))
 				{
 					//fprintf(stderr, "oops, got NaN: %e, %e, %e, %e\n", residual[j], base[j], d2, array[j * (count_unknowns + 1) + i]);
 				}
@@ -5642,10 +5500,10 @@ numerical_jacobian(void)
 			break;
 		case MH:
 			s_eminus->la -= d;
-			if (array[i * (count_unknowns + 1) + i] == 0)
+			if (my_array[(size_t)i * (count_unknowns + 1) + (size_t)i] == 0)
 			{
 				/*output_msg(sformatf( "Zero diagonal for MH\n")); */
-				array[i * (count_unknowns + 1) + i] =
+				my_array[(size_t)i * (count_unknowns + 1) + (size_t)i] =
 				  under(s_h2->lm) * 2;
 			}
 			break;
@@ -5653,7 +5511,13 @@ numerical_jacobian(void)
 			x[i]->s->lg -= d;
 			break;
 		case MH2O:
-			mass_water_aq_x /= (1 + d);
+			//mass_water_aq_x /= (1 + d);
+			//x[i]->master[0]->s->moles = mass_water_aq_x / gfw_water;
+			//break;
+			//DL_pitz
+			mass_water_aq_x -= d1;
+			if (use.Get_surface_in() && dl_type_x == cxxSurface::DONNAN_DL)
+				mass_water_bulk_x -= d1;
 			x[i]->master[0]->s->moles = mass_water_aq_x / gfw_water;
 			break;
 		case MU:
@@ -5678,85 +5542,269 @@ numerical_jacobian(void)
 	mb_gases();
 	mb_ss();
 	residuals();
-	free_check_null(base);
+	base.clear();
 	calculating_deriv = FALSE;
 	return OK;
 }
-
+#else
 /* ---------------------------------------------------------------------- */
-void Phreeqc::
-ineq_init(int l_max_row_count, int l_max_column_count)
+int Phreeqc::
+numerical_jacobian(void)
 /* ---------------------------------------------------------------------- */
 {
-	if (normal == NULL)
+	std::vector<double> base;
+	LDBLE d, d1, d2;
+	int i, j;
+	cxxGasPhase* gas_phase_ptr = use.Get_gas_phase_ptr();
+	std::vector<class phase*> phase_ptrs;
+	std::vector<class phase> base_phases;
+	double base_mass_water_bulk_x = 0, base_moles_h2o = 0;
+	cxxGasPhase base_gas_phase;
+	cxxSurface base_surface;
+
+	if (!
+		(numerical_deriv ||
+			(use.Get_surface_ptr() != NULL && use.Get_surface_ptr()->Get_type() == cxxSurface::CD_MUSIC) ||
+			(gas_phase_ptr != NULL && gas_phase_ptr->Get_type() == cxxGasPhase::GP_VOLUME &&
+				(gas_phase_ptr->Get_pr_in() || force_numerical_fixed_volume) && numerical_fixed_volume)
+			))
+		return(OK);
+
+	//jacobian_sums();
+	if (use.Get_surface_ptr() != NULL)
 	{
-		normal =
-			(LDBLE *) PHRQ_malloc((size_t) count_unknowns * sizeof(LDBLE));
-		normal_max = count_unknowns;
-		if (normal == NULL)
-			malloc_error();
+		base_surface = *use.Get_surface_ptr();
 	}
-	if (ineq_array == NULL)
+	if (use.Get_gas_phase_ptr() != NULL)
 	{
-		ineq_array =
-			(LDBLE *) PHRQ_malloc((size_t) l_max_row_count * l_max_column_count *
-								  sizeof(LDBLE));
-		if (ineq_array == NULL)
-			malloc_error();
-		ineq_array_max = l_max_row_count * l_max_column_count;
+		//cxxGasPhase* gas_phase_ptr = use.Get_gas_phase_ptr();
+		base_gas_phase = *gas_phase_ptr;
+		base_phases.resize(gas_phase_ptr->Get_gas_comps().size());
+		for (size_t i = 0; i < gas_phase_ptr->Get_gas_comps().size(); i++)
+		{
+			const cxxGasComp* gas_comp_ptr = &(gas_phase_ptr->Get_gas_comps()[i]);
+			class phase* phase_ptr = phase_bsearch(gas_comp_ptr->Get_phase_name().c_str(), &j, FALSE);
+			phase_ptrs.push_back(phase_ptr);
+			base_phases[i] = *phase_ptr;
+		}
 	}
-	if (back_eq == NULL)
+	calculating_deriv = TRUE;
+	gammas(mu_x);
+	molalities(TRUE);
+	mb_sums();
+	//mb_gases();
+	//mb_ss();
+	residuals();
+	/*
+	 *   Clear array, note residuals are in array[i, count_unknowns+1]
+	 */
+
+	//for (i = 0; i < count_unknowns; i++)
+	//{
+	//	my_array[i] = 0.0;
+	//}
+	//for (i = 1; i < count_unknowns; i++)
+	//{
+	//	memcpy((void*)&(my_array[(size_t)i * (count_unknowns + 1)]),
+	//		(void*)&(my_array[0]), count_unknowns * sizeof(LDBLE));
+	//}
+
+	base.resize(count_unknowns);
+	base = residual;
+	d = 0.0001;
+	d1 = d * LOG_10;
+	d2 = 0;
+	for (i = 0; i < count_unknowns; i++)
 	{
-		back_eq = (int *) PHRQ_malloc((size_t) l_max_row_count * sizeof(int));
-		if (back_eq == NULL)
-			malloc_error();
-		back_eq_max = l_max_row_count;
-	}
-	if (zero == NULL)
-	{
-		zero = (LDBLE *) PHRQ_malloc((size_t) l_max_row_count * sizeof(LDBLE));
-		if (zero == NULL)
-			malloc_error();
-		zero_max = l_max_row_count;
-	}
-	if (res == NULL)
-	{
-		res = (LDBLE *) PHRQ_malloc((size_t) l_max_row_count * sizeof(LDBLE));
-		if (res == NULL)
-			malloc_error();
-		res_max = l_max_row_count;
-	}
-	if (delta1 == NULL)
-	{
-		delta1 =
-			(LDBLE *) PHRQ_malloc((size_t) l_max_column_count * sizeof(LDBLE));
-		if (delta1 == NULL)
-			malloc_error();
-		delta1_max = l_max_column_count;
-	}
-	if (cu == NULL)
-	{
-		cu = (LDBLE *) PHRQ_malloc((size_t) 3 * l_max_row_count *
-								   sizeof(LDBLE));
-		if (cu == NULL)
-			malloc_error();
-		cu_max = 3 * l_max_row_count;
-	}
-	if (iu == NULL)
-	{
-		iu = (int *) PHRQ_malloc((size_t) 3 * l_max_row_count * sizeof(int));
-		if (iu == NULL)
-			malloc_error();
-		iu_max = 3 * l_max_row_count;
-	}
-	if (is == NULL)
-	{
-		is = (int *) PHRQ_malloc((size_t) 3 * l_max_row_count * sizeof(int));
-		if (is == NULL)
-			malloc_error();
-		is_max = 3 * l_max_row_count;
+		switch (x[i]->type)
+		{
+		case MB:
+		case ALK:
+		case CB:
+		case SOLUTION_PHASE_BOUNDARY:
+		case EXCH:
+		case SURFACE:
+		case SURFACE_CB:
+		case SURFACE_CB1:
+		case SURFACE_CB2:
+			x[i]->master[0]->s->la += d;
+			d2 = d;// *LOG_10;
+			break;
+		case MH:
+			s_eminus->la += d;
+			d2 = d;// *LOG_10;
+			break;
+		case AH2O:
+			x[i]->master[0]->s->la += d;
+			d2 = d;// *LOG_10;
+			break;
+		case PITZER_GAMMA:
+			x[i]->s->lg += d;
+			d2 = d;
+			break;
+		case MH2O:
+			//mass_water_aq_x *= (1 + d);
+			//x[i]->master[0]->s->moles = mass_water_aq_x / gfw_water;
+			//d2 = log(1.0 + d);
+			//break;
+			// DL_pitz
+			d1 = mass_water_aq_x * d;
+			mass_water_aq_x += d1;
+			if (use.Get_surface_in() && dl_type_x == cxxSurface::DONNAN_DL)
+				mass_water_bulk_x += d1;
+			x[i]->master[0]->s->moles = mass_water_aq_x / gfw_water;
+			d2 = d1;
+			break;
+		case MU:
+			d2 = d * mu_x;
+			mu_x += d2;
+			//gammas(mu_x);
+			break;
+		case PP:
+			for (j = 0; j < count_unknowns; j++)
+			{
+				delta[j] = 0.0;
+			}
+			d2 = -1e-8;
+			delta[i] = d2;
+			reset();
+			d2 = delta[i];
+			break;
+		case SS_MOLES:
+			if (x[i]->ss_in == FALSE)
+				continue;
+			for (j = 0; j < count_unknowns; j++)
+			{
+				delta[j] = 0.0;
+			}
+			/*d2 = -1e-8; */
+			d2 = d * 10 * x[i]->moles;
+			//d2 = -.1 * x[i]->moles;
+			/*
+			   if (d2 > -1e-10) d2 = -1e-10;
+			   calculating_deriv = FALSE;
+			 */
+			delta[i] = d2;
+			/*fprintf (stderr, "delta before reset %e\n", delta[i]); */
+			reset();
+			d2 = delta[i];
+			/*fprintf (stderr, "delta after reset %e\n", delta[i]); */
+			break;
+		case GAS_MOLES:
+			if (gas_in == FALSE)
+				continue;
+			d2 = (x[i]->moles > 1 ? 1 : 30);
+			d2 *= d * x[i]->moles;
+			d2 = (d2 < ineq_tol ? ineq_tol : d2);
+			//if (d2 < 1e-14)
+			//	d2 = 1e-14;
+			x[i]->moles += d2;
+			break;
+		}
+		gammas(mu_x);
+		molalities(TRUE);
+		mb_sums();
+		//mb_gases();
+		//mb_ss();
+		residuals();
+
+		for (j = 0; j < count_unknowns; j++)
+		{
+			my_array[(size_t)j * (count_unknowns + 1) + (size_t)i] = -(residual[j] - base[j]) / d2;
+			if (x[i]->type == MH2O) // DL_pitz
+				my_array[(size_t)j * (count_unknowns + 1) + (size_t)i] *= mass_water_aq_x;
+		}
+		switch (x[i]->type)
+		{
+		case MB:
+		case ALK:
+		case CB:
+		case SOLUTION_PHASE_BOUNDARY:
+		case EXCH:
+		case SURFACE:
+		case SURFACE_CB:
+		case SURFACE_CB1:
+		case SURFACE_CB2:
+		case AH2O:
+			x[i]->master[0]->s->la -= d2;
+			break;
+		case MH:
+			s_eminus->la -= d2;
+			if (my_array[(size_t)i * (count_unknowns + 1) + (size_t)i] == 0)
+			{
+				/*output_msg(sformatf( "Zero diagonal for MH\n")); */
+				my_array[(size_t)i * (count_unknowns + 1) + (size_t)i] =
+					under(s_h2->lm) * 2;
+			}
+			break;
+		case PITZER_GAMMA:
+			x[i]->s->lg -= d2;
+			break;
+		case MH2O:
+			//mass_water_aq_x /= (1 + d);
+			//x[i]->master[0]->s->moles = mass_water_aq_x / gfw_water;
+			//break;
+			//DL_pitz
+			mass_water_aq_x -= d2;
+			if (use.Get_surface_in() && dl_type_x == cxxSurface::DONNAN_DL)
+				mass_water_bulk_x -= d2;
+			x[i]->master[0]->s->moles = mass_water_aq_x / gfw_water;
+			break;
+		case MU:
+			mu_x -= d2;
+			//gammas(mu_x);
+			break;
+		case PP:
+			delta[i] = -d2;
+			reset();
+			break;
+		case SS_MOLES:
+			delta[i] = -d2;
+			reset();
+			break;
+		case GAS_MOLES:
+			x[i]->moles -= d2;
+			break;
+		}
+		if (use.Get_surface_ptr() != NULL)
+		{
+			*use.Get_surface_ptr() = base_surface;
+		}
+		if (use.Get_gas_phase_ptr() != NULL)
+		{
+			*use.Get_gas_phase_ptr() = base_gas_phase;
+			for (size_t g = 0; g < base_phases.size(); g++)
+			{
+				*phase_ptrs[g] = base_phases[g];
+			}
+		}
+		//gammas(mu_x);
+		//molalities(TRUE);
+		//mb_sums();
+		////mb_gases();
+		////mb_ss();
+		//residuals();
 	}
+	gammas(mu_x);
+	molalities(TRUE);
+	mb_sums();
+	//mb_gases();
+	//mb_ss();
+	residuals();
+	//for (i = 0; i < count_unknowns; i++)
+	//{
+	//	//Debugging
+	//	if (fabs(2.0 * (residual[i] - base[i]) / (residual[i] + base[i])) > 1e-2 &&
+	//		fabs(residual[i]) + fabs(base[i]) > 1e-8)
+	//	{
+	//		std::cerr << iterations << ": " << x[i]->description << "  " << residual[i] << "  " << base[i] << std::endl;
+	//	}
+	//}
+	base.clear();
+	calculating_deriv = FALSE;
+	return OK;
 }
+#endif
 /* ---------------------------------------------------------------------- */
 void Phreeqc::
 set_inert_moles(void)
diff --git a/nvector.cpp b/nvector.cpp
index 010ac16a..1da1a863 100644
--- a/nvector.cpp
+++ b/nvector.cpp
@@ -61,6 +61,14 @@
 
 #include "nvector.h"			/* generic M_Env and N_Vector */
 
+#if defined(PHREEQCI_GUI)
+#ifdef _DEBUG
+#define new DEBUG_NEW
+#undef THIS_FILE
+static char THIS_FILE[] = __FILE__;
+#endif
+#endif
+
 N_Vector
 N_VNew(integertype n, M_Env machEnv)
 {
diff --git a/nvector_serial.cpp b/nvector_serial.cpp
index 8760a599..761739f9 100644
--- a/nvector_serial.cpp
+++ b/nvector_serial.cpp
@@ -98,6 +98,14 @@ static void Vaxpy_Serial(realtype a, N_Vector x, N_Vector y);
 /* x <- ax */
 static void VScaleBy_Serial(realtype a, N_Vector x);
 
+#if defined(PHREEQCI_GUI)
+#ifdef _DEBUG
+#define new DEBUG_NEW
+#undef THIS_FILE
+static char THIS_FILE[] = __FILE__;
+#endif
+#endif
+
 /********************* Exported Functions ************************/
 
 /* Serial implementation of the machine environment
diff --git a/parse.cpp b/parse.cpp
index cf149a4d..82eb5400 100644
--- a/parse.cpp
+++ b/parse.cpp
@@ -1,10 +1,17 @@
 #include "Phreeqc.h"
 #include "phqalloc.h"
 
+#if defined(PHREEQCI_GUI)
+#ifdef _DEBUG
+#define new DEBUG_NEW
+#undef THIS_FILE
+static char THIS_FILE[] = __FILE__;
+#endif
+#endif
 
 /* ---------------------------------------------------------------------- */
 int Phreeqc::
-parse_eq(char *eqn, struct elt_list **elt_ptr, int association)
+parse_eq(char* eqn, std::vector<class elt_list>& new_elt_list, int association)
 /* ---------------------------------------------------------------------- */
 /*
  *   function to break equation up into component species
@@ -26,69 +33,69 @@ parse_eq(char *eqn, struct elt_list **elt_ptr, int association)
 	int i;
 	LDBLE coef, l_z;
 	char c;
-	char *ptr;
+	const char* cptr;
 	char token[MAX_LENGTH];
 
 	paren_count = 0;
-/*
- *   Remove white space
- */
+	/*
+	 *   Remove white space
+	 */
 	squeeze_white(eqn);
-/*
- *   Check for illegal characters
- */
+	/*
+	 *   Check for illegal characters
+	 */
 	for (i = 0; (c = eqn[i]) != '\0'; i++)
 	{
 		if (islegit(c) == FALSE)
 		{
-			error_string = sformatf( "Character is not allowed,\
+			error_string = sformatf("Character is not allowed,\
  %c (octal: %o).", c, c);
 			error_msg(error_string, CONTINUE);
 			return (ERROR);
 		}
 	}
 
-/*
- *   Find coefficients, name, and charge for each species for lhs
- */
+	/*
+	 *   Find coefficients, name, and charge for each species for lhs
+	 */
 	count_trxn = 0;
 	trxn.dz[0] = trxn.dz[1] = trxn.dz[2] = 0.0;
-	ptr = eqn;
-	c = ptr[0];
+	cptr = eqn;
+	c = cptr[0];
 	for (;;)
 	{
 		if (c == '=')
 			break;
 		if (c == '\0')
 		{
-			error_string = sformatf( "Equation has no equal sign.\n\t%s", eqn);
+			error_string = sformatf("Equation has no equal sign.\n\t%s", eqn);
 			error_msg(error_string, CONTINUE);
 			return (ERROR);
 		}
-		if (get_species(&ptr) == ERROR)
+		if (get_species(&cptr) == ERROR)
 		{
 			return (ERROR);
 		}
-		c = ptr[0];
+		c = cptr[0];
 		if (association == FALSE)
 		{
 			trxn.token[count_trxn].coef *= -1.0;
 		}
 		count_trxn++;
 	}
-/*
- *   Get coefficient, name, and charge of species for dissociation reaction
- */
-	ptr++;
+	/*
+	 *   Get coefficient, name, and charge of species for dissociation reaction
+	 */
+	cptr++;
 	if (association == TRUE)
 	{
-		if (get_species(&ptr) == ERROR)
+		if (get_species(&cptr) == ERROR)
 		{
 			return (ERROR);
 		}
 		trxn.token[count_trxn].coef *= -1.0;
 		/*   Swap species into first structure position */
-		const char * char_ptr = trxn.token[0].name;
+		const char* char_ptr = trxn.token[0].name;
 		coef = trxn.token[0].coef;
 		l_z = trxn.token[0].z;
 		trxn.token[0].name = trxn.token[count_trxn].name;
@@ -99,77 +106,66 @@ parse_eq(char *eqn, struct elt_list **elt_ptr, int association)
 		trxn.token[count_trxn].z = l_z;
 		count_trxn++;
 	}
-/*
- *   Get reaction species from rhs of equation
- */
-	c = ptr[0];
+	/*
+	 *   Get reaction species from rhs of equation
+	 */
+	c = cptr[0];
 	for (;;)
 	{
 		if (c == '\0')
 			break;
-		if (get_species(&ptr) == ERROR)
+		if (get_species(&cptr) == ERROR)
 		{
 			return (ERROR);
 		}
-		c = ptr[0];
+		c = cptr[0];
 		if (association == TRUE)
 		{
 			trxn.token[count_trxn].coef *= -1.0;
 		}
 		count_trxn++;
 	}
-/*
- *   Sort list of reaction species
- */
+	/*
+	 *   Sort list of reaction species
+	 */
 	trxn_sort();
-/*
- *   Get elements in species or mineral formula
- */
+	/*
+	 *   Get elements in species or mineral formula
+	 */
 	count_elts = 0;
 	strcpy(token, trxn.token[0].name);
 	replace("(s)", "", token);
 	replace("(S)", "", token);
 	replace("(g)", "", token);
 	replace("(G)", "", token);
-	char *char_ptr = token;
+	const char* char_ptr = token;
 
 	if (get_elts_in_species(&char_ptr, trxn.token[0].coef) == ERROR)
 	{
 		return (ERROR);
 	}
-/*
- *   Sort elements in reaction and combine
- */
-	qsort(elt_list, (size_t) count_elts, (size_t) sizeof(struct elt_list),
-		  elt_list_compare);
+	/*
+	 *   Sort elements in reaction and combine
+	 */
 	if (elt_list_combine() == ERROR)
 		return (ERROR);
-/*
- *   Malloc space and store element data for return
- */
-	*elt_ptr =
-		(struct elt_list *) PHRQ_malloc((size_t) (count_elts + 1) *
-										sizeof(struct elt_list));
-	if (*elt_ptr == NULL)
+	/*
+	 *   Malloc space and store element data for return
+	 */
+	new_elt_list.resize(count_elts + 1);
+	for (i = 0; i < count_elts; i++)
 	{
-		malloc_error();
+		new_elt_list[i].elt = elt_list[i].elt;
+		new_elt_list[i].coef = -elt_list[i].coef;
 	}
-	else
-	{
-		for (i = 0; i < count_elts; i++)
-		{
-			(*elt_ptr)[i].elt = elt_list[i].elt;
-			(*elt_ptr)[i].coef = -elt_list[i].coef;
-		}
-		(*elt_ptr)[count_elts].elt = NULL;
-	}
-/*
- *   Debugging print of parsed equation
-	trxn_print();
- */
+	new_elt_list[count_elts].elt = NULL;
+
+	/*
+	 *   Debugging print of parsed equation
+		trxn_print();
+	 */
 	return (OK);
 }
-
 /* ---------------------------------------------------------------------- */
 int Phreeqc::
 check_eqn(int association)
@@ -216,20 +212,15 @@ check_eqn(int association)
 	for (i = 0; i < count_trxn; i++)
 	{
 		sumcharge += (trxn.token[i].coef) * (trxn.token[i].z);
-		char * temp_name = string_duplicate(trxn.token[i].name);
-		char *t_ptr = temp_name;
+		const char* t_ptr = trxn.token[i].name;
 		if (get_elts_in_species(&t_ptr, trxn.token[i].coef) == ERROR)
 		{
-			free_check_null(temp_name);
 			return (ERROR);
 		}
-		free_check_null(temp_name);
 	}
 /*
  *   Sort elements in reaction and combine
  */
-	qsort(elt_list, (size_t) count_elts, (size_t) sizeof(struct elt_list),
-		  elt_list_compare);
 	if (elt_list_combine() == ERROR)
 		return (ERROR);
 /*
@@ -288,7 +279,7 @@ get_charge(char *charge, LDBLE * l_z)
  */
 {
 	int i;
-	char *ptr;
+	char* ptr;
 	char c, c1;
 /*
  *   Charge is zero
@@ -338,6 +329,7 @@ get_charge(char *charge, LDBLE * l_z)
 				{
 					if (*ptr != '0')
 					{
+						char* ptr;
 						*l_z = strtod(charge, &ptr);
 						return (OK);
 					}
@@ -390,7 +382,7 @@ get_charge(char *charge, LDBLE * l_z)
 
 /* ---------------------------------------------------------------------- */
 int Phreeqc::
-get_coef(LDBLE * coef, char **eqnaddr)
+get_coef(LDBLE * coef, const char **eqnaddr)
 /* ---------------------------------------------------------------------- */
 /*
  *   Function reads through eqn and determines the coefficient of the next
@@ -409,12 +401,14 @@ get_coef(LDBLE * coef, char **eqnaddr)
 {
 	int i;
 	char c, c1;
-	char *ptr, *ptr1, *rest;
+	const char* cptr;
+	const char* rest;
+	char* ptr1;
 	char token[MAX_LENGTH];;
 
 	rest = *eqnaddr;
-	ptr = *eqnaddr;				/* address of a position in eqn */
-	c = *ptr;					/* character in eqn */
+	cptr = *eqnaddr;				/* address of a position in eqn */
+	c = *cptr;					/* character in eqn */
 	*coef = 0.0;
 /*
  *   No leading sign or number
@@ -428,12 +422,12 @@ get_coef(LDBLE * coef, char **eqnaddr)
 /*
  *   Leading +, no digits
  */
-	c1 = *(ptr + 1);
+	c1 = *(cptr + 1);
 	if (c == '+' &&
 		(isalpha((int) c1) ||
 		 (c1 == '(') || (c1 == ')') || (c1 == '[') || (c1 == ']')))
 	{
-		*eqnaddr = ++ptr;
+		*eqnaddr = ++cptr;
 		*coef = 1.0;
 		return (OK);
 	}
@@ -444,7 +438,7 @@ get_coef(LDBLE * coef, char **eqnaddr)
 		(isalpha((int) c1) ||
 		 (c1 == '(') || (c1 == ')') || (c1 == '[') || (c1 == ']')))
 	{
-		*eqnaddr = ++ptr;
+		*eqnaddr = ++cptr;
 		*coef = -1.0;
 		return (OK);
 	}
@@ -464,10 +458,10 @@ get_coef(LDBLE * coef, char **eqnaddr)
 				error_msg(error_string, CONTINUE);
 				return (ERROR);
 			}
-			c = *(++ptr);
+			c = *(++cptr);
 		}
 		token[i] = '\0';
-		*eqnaddr = ptr;
+		*eqnaddr = cptr;
 		errno = 0;
 		*coef = strtod(token, &ptr1);
 		if ((errno == ERANGE) || (*ptr1 != '\0'))
@@ -490,7 +484,7 @@ get_coef(LDBLE * coef, char **eqnaddr)
 
 /* ---------------------------------------------------------------------- */
 int Phreeqc::
-get_elt(char **t_ptr, char *element, int *i)
+get_elt(const char** t_ptr, std::string& element, int* i)
 /* ---------------------------------------------------------------------- */
 /*
  *      Function reads an element name out of the equation string.
@@ -506,29 +500,30 @@ get_elt(char **t_ptr, char *element, int *i)
 {
 	char c;
 
+	element.clear();
 	c = *(*t_ptr)++;
 	if (c == '\0')
 	{
 		error_string = sformatf(
-				"Empty string in get_elt.  Expected an element name.");
+			"Empty string in get_elt.  Expected an element name.");
 		error_msg(error_string, CONTINUE);
 		return (ERROR);
 	}
-/*
- *   Load name into char array element
- */
-	element[0] = c;
+	/*
+	 *   Load name into char array element
+	 */
+	element.push_back(c);
 	*i = 1;
 	if (c == '[')
 	{
 		while ((c = (**t_ptr)) != ']')
 		{
-			element[*i] = c;
+			element.push_back(c);
 			(*i)++;
 			(*t_ptr)++;
 			if ((c = (**t_ptr)) == ']')
 			{
-				element[*i] = c;
+				element.push_back(c);
 				(*i)++;
 				(*t_ptr)++;
 				break;
@@ -540,29 +535,28 @@ get_elt(char **t_ptr, char *element, int *i)
 				break;
 			}
 		}
-		while (islower((int) (c = (**t_ptr))) || c == '_')
+		while (islower((int)(c = (**t_ptr))) || c == '_')
 		{
-			element[*i] = c;
+			element.push_back(c);
 			(*i)++;
 			(*t_ptr)++;
 		}
 	}
 	else
 	{
-		while (islower((int) (c = (**t_ptr))) || c == '_')
+		while (islower((int)(c = (**t_ptr))) || c == '_')
 		{
-			element[*i] = c;
+			element.push_back(c);
 			(*i)++;
 			(*t_ptr)++;
 		}
 	}
-	element[*i] = '\0';
 	return (OK);
 }
 
 /* ---------------------------------------------------------------------- */
 int Phreeqc::
-get_elts_in_species(char **t_ptr, LDBLE coef)
+get_elts_in_species(const char **t_ptr, LDBLE coef)
 /* ---------------------------------------------------------------------- */
 {
 /*
@@ -576,11 +570,12 @@ get_elts_in_species(char **t_ptr, LDBLE coef)
  *                  output, is next position to start looking
  *         coef     input, coefficient to multiply subscripts by
  */
-	int i, count, l;
+	int l;
+	size_t count;
 	char c, c1;
 	LDBLE d;
-	char element[MAX_LENGTH];
-
+	std::string element;
+	const char** t_ptr_save = t_ptr;
 	while (((c = **t_ptr) != '+') && (c != '-') && (c != '\0'))
 	{
 		/* close parenthesis */
@@ -607,12 +602,11 @@ get_elts_in_species(char **t_ptr, LDBLE coef)
 			{
 				return (ERROR);
 			}
-			if (count_elts >= max_elts)
+			if (count_elts >= (int)elt_list.size())
 			{
-				space((void **) ((void *) &elt_list), count_elts, &max_elts,
-					  sizeof(struct elt_list));
+				elt_list.resize(count_elts + 1);
 			}
-			elt_list[count_elts].elt = element_store(element);
+			elt_list[count_elts].elt = element_store(element.c_str());
 			if (get_num(t_ptr, &d) == ERROR)
 			{
 				return (ERROR);
@@ -622,10 +616,9 @@ get_elts_in_species(char **t_ptr, LDBLE coef)
 /*
  *   Expand working space for elements if necessary
  */
-			if (count_elts >= max_elts)
+			if (count_elts >= (int)elt_list.size())
 			{
-				space((void **) ((void *) &elt_list), count_elts, &max_elts,
-					  sizeof(struct elt_list));
+				elt_list.resize(count_elts + 1);
 			}
 			continue;
 		}
@@ -650,7 +643,7 @@ get_elts_in_species(char **t_ptr, LDBLE coef)
 			{
 				return (ERROR);
 			}
-			for (i = count; i < count_elts; i++)
+			for (size_t i = count; i < count_elts; i++)
 			{
 				elt_list[i].coef *= d;
 			}
@@ -671,7 +664,7 @@ get_elts_in_species(char **t_ptr, LDBLE coef)
 			{
 				return (ERROR);
 			}
-			for (i = count; i < count_elts; i++)
+			for (size_t i = count; i < count_elts; i++)
 			{
 				elt_list[i].coef *= d;
 			}
@@ -689,7 +682,7 @@ get_elts_in_species(char **t_ptr, LDBLE coef)
 	}
 	if (paren_count != 0)
 	{
-		error_string = sformatf( "Unbalanced parentheses.");
+		error_string = sformatf( "Unbalanced parentheses: %s", *t_ptr_save);
 		error_msg(error_string, CONTINUE);
 		input_error++;
 		return (ERROR);
@@ -699,7 +692,7 @@ get_elts_in_species(char **t_ptr, LDBLE coef)
 
 /* ---------------------------------------------------------------------- */
  int Phreeqc::
-get_secondary(char **t_ptr, char *element, int *i)
+get_secondary(const char **t_ptr, char *element, int *i)
 /* ---------------------------------------------------------------------- */
 /*
  *      Function reads an element name out of the equation string.
@@ -715,7 +708,7 @@ get_secondary(char **t_ptr, char *element, int *i)
 {
 	int j;
 	char c;
-	char *ptr;
+	const char* cptr;
 
 	c = *(*t_ptr)++;
 	if (c == '\0')
@@ -773,7 +766,7 @@ get_secondary(char **t_ptr, char *element, int *i)
  *   Check if secondary master species element
  */
 	j = *i;
-	ptr = *t_ptr;
+	cptr = *t_ptr;
 	if (c == '(')
 	{
 		/* copy parenthesis */
@@ -803,7 +796,7 @@ get_secondary(char **t_ptr, char *element, int *i)
 		if (c != ')')
 		{
 			*i = j;
-			*t_ptr = ptr;
+			*t_ptr = cptr;
 			/* put in closing parenthesis */
 		}
 		else
@@ -819,7 +812,7 @@ get_secondary(char **t_ptr, char *element, int *i)
 
 /* ---------------------------------------------------------------------- */
 int Phreeqc::
-get_secondary_in_species(char **t_ptr, LDBLE coef)
+get_secondary_in_species(const char **t_ptr, LDBLE coef)
 /* ---------------------------------------------------------------------- */
 {
 /*
@@ -833,11 +826,12 @@ get_secondary_in_species(char **t_ptr, LDBLE coef)
  *                  output, is next position to start looking
  *         coef     input, coefficient to multiply subscripts by
  */
-	int i, count, l;
+	int l;
+	size_t count;
 	char c, c1;
 	LDBLE d;
 	char element[MAX_LENGTH];
-
+	const char** t_ptr_save = t_ptr;
 	while (((c = **t_ptr) != '+') && (c != '-') && (c != '\0'))
 	{
 		/* close parenthesis */
@@ -875,10 +869,9 @@ get_secondary_in_species(char **t_ptr, LDBLE coef)
 /*
  *   Expand working space for elements if necessary
  */
-			if (count_elts >= max_elts)
+			if (count_elts >= (int)elt_list.size())
 			{
-				space((void **) ((void *) &elt_list), count_elts, &max_elts,
-					  sizeof(struct elt_list));
+				elt_list.resize(count_elts + 1);
 			}
 			continue;
 		}
@@ -903,7 +896,7 @@ get_secondary_in_species(char **t_ptr, LDBLE coef)
 			{
 				return (ERROR);
 			}
-			for (i = count; i < count_elts; i++)
+			for (size_t i = count; i < count_elts; i++)
 			{
 				elt_list[i].coef *= d;
 			}
@@ -924,7 +917,7 @@ get_secondary_in_species(char **t_ptr, LDBLE coef)
 			{
 				return (ERROR);
 			}
-			for (i = count; i < count_elts; i++)
+			for (size_t i = count; i < count_elts; i++)
 			{
 				elt_list[i].coef *= d;
 			}
@@ -941,7 +934,7 @@ get_secondary_in_species(char **t_ptr, LDBLE coef)
 	}
 	if (paren_count != 0)
 	{
-		error_string = sformatf( "Unbalanced parentheses.");
+		error_string = sformatf("Unbalanced parentheses: %s", *t_ptr_save);
 		error_msg(error_string, CONTINUE);
 		return (ERROR);
 	}
@@ -950,7 +943,7 @@ get_secondary_in_species(char **t_ptr, LDBLE coef)
 
 /* ---------------------------------------------------------------------- */
 int Phreeqc::
-get_num(char **t_ptr, LDBLE * num)
+get_num(const char **t_ptr, LDBLE * num)
 /* ---------------------------------------------------------------------- */
 /*
  *      Function reads through a string looking for leading numeric field
@@ -970,7 +963,7 @@ get_num(char **t_ptr, LDBLE * num)
 {
 	int i, decimal;
 	char c;
-	char *ptr1;
+	char* ptr1;
 	char token[MAX_LENGTH];
 
 	*num = 1.0;
@@ -1013,7 +1006,7 @@ get_num(char **t_ptr, LDBLE * num)
 
 /* ---------------------------------------------------------------------- */
 int Phreeqc::
-get_species(char **ptr)
+get_species(const char **cptr)
 /* ---------------------------------------------------------------------- */
 {
 /*   Function reads next species out of the equation, including optional
@@ -1021,29 +1014,26 @@ get_species(char **ptr)
  *   store in trxn.token[count].
  *
  *   Arguments:
- *    **ptr       input, points to the position in the equation to pick up the species.
+ *    **cptr       input, points to the position in the equation to pick up the species.
  *                output, points to the next character after the species charge.
  *
  */
-	char string[MAX_LENGTH];
+	std::string string;
 	int l;
 
-	if (count_trxn + 1 >= max_trxn)
-	{
-		space((void **) ((void *) &(trxn.token)), count_trxn + 1, &max_trxn,
-			  sizeof(struct rxn_token_temp));
-	}
+	if ((size_t) count_trxn + 1 > trxn.token.size()) 
+		trxn.token.resize(count_trxn + 1);
 	/* coefficient */
-	if (get_coef(&(trxn.token[count_trxn].coef), ptr) == ERROR)
+	if (get_coef(&(trxn.token[count_trxn].coef), cptr) == ERROR)
 	{
 		return (ERROR);
 	}
 	/* name and charge */
-	if (get_token(ptr, string, &trxn.token[count_trxn].z, &l) == ERROR)
+	if (get_token(cptr, string, &trxn.token[count_trxn].z, &l) == ERROR)
 	{
 		return (ERROR);
 	}
-	trxn.token[count_trxn].name = string_hsave(string);
+	trxn.token[count_trxn].name = string_hsave(string.c_str());
 	/*
 	   trxn.token[count_trxn].z = 0;
 	   trxn.token[count_trxn].s = NULL;
diff --git a/phqalloc.cpp b/phqalloc.cpp
index 3823f397..456e84dc 100644
--- a/phqalloc.cpp
+++ b/phqalloc.cpp
@@ -8,6 +8,15 @@
 #define _CRTDBG_MAP_ALLOC
 #include <crtdbg.h>
 #endif
+
+#if defined(PHREEQCI_GUI)
+#ifdef _DEBUG
+#define new DEBUG_NEW
+#undef THIS_FILE
+static char THIS_FILE[] = __FILE__;
+#endif
+#endif
+
 #if defined(USE_PHRQ_ALLOC)
 /* ---------------------------------------------------------------------- */
 #if !defined(NDEBUG)
@@ -141,7 +150,8 @@ PHRQ_calloc(size_t num, size_t size
 
 	assert((s_pTail == NULL) || (s_pTail->pNext == NULL));
 
-	p = (PHRQMemHeader *) malloc(sizeof(PHRQMemHeader) + size * num);
+	//p = (PHRQMemHeader *) malloc(sizeof(PHRQMemHeader) + size * num);
+	p = (PHRQMemHeader *) calloc(1, sizeof(PHRQMemHeader) + size * num); // appt
 
 	if (p == NULL)
 		return NULL;
diff --git a/pitzer.cpp b/pitzer.cpp
index 2becc326..0b5db899 100644
--- a/pitzer.cpp
+++ b/pitzer.cpp
@@ -5,6 +5,14 @@
 #define PITZER_LISTS
 #define PITZER
 
+#if defined(PHREEQCI_GUI)
+#ifdef _DEBUG
+#define new DEBUG_NEW
+#undef THIS_FILE
+static char THIS_FILE[] = __FILE__;
+#endif
+#endif
+
 /* ---------------------------------------------------------------------- */
 int Phreeqc::
 pitzer_init(void)
@@ -15,16 +23,9 @@ pitzer_init(void)
  *      Initialization for pitzer
  */
 	pitzer_model = FALSE;
-	max_pitz_param = 100;
-	count_pitz_param = 0;
 	use_etheta = TRUE;
-	space((void **) ((void *) &pitz_params), INIT, &max_pitz_param,
-		  sizeof(struct pitz_param *));
-
-	max_theta_param = 100;
-	count_theta_param = 0;
-	space((void **) ((void *) &theta_params), INIT, &max_theta_param,
-		  sizeof(struct theta_param *));
+	pitz_params.clear();
+	theta_params.clear();
 
 	ICON = TRUE;
 	OTEMP = -100.;
@@ -53,8 +54,8 @@ pitzer_tidy(void)
 	int i0, i1, i2;
 	int count_pos, count_neg, count_neut, count[3], jj;
 	LDBLE z0, z1;
-	struct pitz_param *pzp_ptr;
-	struct theta_param *theta_param_ptr;
+	class pitz_param *pzp_ptr;
+	class theta_param *theta_param_ptr;
 	/*
 	* Ensure new parameters are calculated
 	*/
@@ -63,21 +64,14 @@ pitzer_tidy(void)
 	/*
 	 *  allocate pointers to species structures
 	 */
-	if (spec != NULL)
-		spec = (struct species **) free_check_null(spec);
-	spec =
-		(struct species **)
-		PHRQ_malloc((size_t) (3 * count_s * sizeof(struct species *)));
-	if (spec == NULL)
-		malloc_error();
-	for (i = 0; i < 3 * count_s; i++)
-		spec[i] = NULL;
-	cations = spec;
-	neutrals = &(spec[count_s]);
-	anions = &(spec[2 * count_s]);
-	MAXCATIONS = count_s;
-	FIRSTANION = 2 * count_s;
-	MAXNEUTRAL = count_s;
+	spec.clear();
+	spec.resize(3 * s.size(), NULL);
+	cations = &spec[0];
+	neutrals = &(spec[s.size()]);
+	anions = &(spec[2 * s.size()]);
+	MAXCATIONS = (int)s.size();
+	FIRSTANION = 2 * (int)s.size();
+	MAXNEUTRAL = (int)s.size();
 	count_cations = 0;
 	count_anions = 0;
 	count_neutrals = 0;
@@ -86,24 +80,11 @@ pitzer_tidy(void)
 	/*
 	 *  allocate other arrays for Pitzer
 	 */
-	if (IPRSNT != NULL)
-		IPRSNT = (int *) free_check_null(IPRSNT);
-	IPRSNT = (int *) PHRQ_malloc((size_t) (3 * count_s * sizeof(int)));
-	if (IPRSNT == NULL)
-		malloc_error();
-	if (M != NULL)
-		M = (LDBLE *) free_check_null(M);
-	M = (LDBLE *) PHRQ_malloc((size_t) (3 * count_s * sizeof(LDBLE)));
-	if (M == NULL)
-		malloc_error();
-	if (LGAMMA != NULL)
-		LGAMMA = (LDBLE *) free_check_null(LGAMMA);
-	LGAMMA = (LDBLE *) PHRQ_malloc((size_t) (3 * count_s * sizeof(LDBLE)));
-	if (LGAMMA == NULL)
-		malloc_error();
+	IPRSNT.resize(3 * s.size());
+	M.resize(3 * s.size());
+	LGAMMA.resize(3 * s.size());
 
-
-	for (i = 0; i < count_s; i++)
+	for (i = 0; i < (int)s.size(); i++)
 	{
 		if (s[i] == s_eminus)
 			continue;
@@ -129,20 +110,21 @@ pitzer_tidy(void)
 	 *  cation-cation or anion-anion pair
 	 *  Remove old TYPE_ETHETA definitions
 	 */
-	j = 0;
-	for (i = 0; i < count_pitz_param; i++)
+
+	std::vector<pitz_param*> pitz_params_temp = pitz_params;
+	pitz_params.clear();
+
+	for (i = 0; i < (int)pitz_params_temp.size(); i++)
 	{
-		if (pitz_params[i]->type == TYPE_ETHETA)
+		if (pitz_params_temp[i]->type == TYPE_ETHETA)
 		{
-			pitz_params[i] =
-				(struct pitz_param *) free_check_null(pitz_params[i]);
+			delete pitz_params_temp[i]; 
 		}
 		else
 		{
-			pitz_params[j++] = pitz_params[i];
+			pitz_params.push_back(pitz_params_temp[i]);
 		}
 	}
-	count_pitz_param = j;
 	for (i = 0; i < count_cations - 1; i++)
 	{
 		for (j = i + 1; j < count_cations; j++)
@@ -150,35 +132,27 @@ pitzer_tidy(void)
 			sprintf(line, "%s %s 1", spec[i]->name, spec[j]->name);
 			pzp_ptr = pitz_param_read(line, 2);
 			pzp_ptr->type = TYPE_ETHETA;
-			if (count_pitz_param >= max_pitz_param)
-			{
-				space((void **) ((void *) &pitz_params), count_pitz_param,
-					  &max_pitz_param, sizeof(struct pitz_param *));
-			}
-			pitz_params[count_pitz_param++] = pzp_ptr;
-
+			size_t count_pitz_param = pitz_params.size();
+			pitz_params.resize(count_pitz_param + 1);
+			pitz_params[count_pitz_param] = pzp_ptr;
 		}
 	}
-	for (i = 2 * count_s; i < 2 * count_s + count_anions - 1; i++)
+	for (i = 2 * (int)s.size(); i < 2 * (int)s.size() + count_anions - 1; i++)
 	{
-		for (j = i + 1; j < 2 * count_s + count_anions; j++)
+		for (j = i + 1; j < 2 * (int)s.size() + count_anions; j++)
 		{
 			sprintf(line, "%s %s 1", spec[i]->name, spec[j]->name);
 			pzp_ptr = pitz_param_read(line, 2);
 			pzp_ptr->type = TYPE_ETHETA;
-			if (count_pitz_param >= max_pitz_param)
-			{
-				space((void **) ((void *) &pitz_params), count_pitz_param,
-					  &max_pitz_param, sizeof(struct pitz_param *));
-			}
+			size_t count_pitz_param = pitz_params.size();
+			pitz_params.resize(count_pitz_param + 1);
 			pitz_params[count_pitz_param] = pzp_ptr;
-			count_pitz_param++;
 		}
 	}
 	/*
 	 *  put species numbers in pitz_params
 	 */
-	for (i = 0; i < count_pitz_param; i++)
+	for (i = 0; i < (int)pitz_params.size(); i++)
 	{
 		for (j = 0; j < 3; j++)
 		{
@@ -186,9 +160,7 @@ pitzer_tidy(void)
 				continue;
 			pitz_params[i]->ispec[j] = ISPEC(pitz_params[i]->species[j]);
 			if ((j < 2 && pitz_params[i]->ispec[j] == -1) ||
-				(j == 2
-				 && (pitz_params[i]->type == TYPE_PSI
-					 || pitz_params[i]->type == TYPE_ZETA)
+				(j == 2 && (pitz_params[i]->type == TYPE_PSI || pitz_params[i]->type == TYPE_ZETA)
 				 && pitz_params[i]->ispec[j] == -1))
 			{
 				input_error++;
@@ -206,7 +178,7 @@ pitzer_tidy(void)
 	string1 = string_hsave("K+");
 	string2 = string_hsave("Cl-");
 	IC = ISPEC(string2);
-	for (i = 0; i < count_pitz_param; i++)
+	for (i = 0; i < (int)pitz_params.size(); i++)
 	{
 		if ((pitz_params[i]->species[0] == string1 &&
 			pitz_params[i]->species[1] == string2) ||
@@ -249,7 +221,7 @@ pitzer_tidy(void)
 	/*
 	 * Set alpha values
 	 */
-	for (i = 0; i < count_pitz_param; i++)
+	for (i = 0; i < (int)pitz_params.size(); i++)
 	{
 		z0 = fabs(spec[pitz_params[i]->ispec[0]]->z);
 		z1 = fabs(spec[pitz_params[i]->ispec[1]]->z);
@@ -297,11 +269,11 @@ pitzer_tidy(void)
 	/*
 	 * Add specific alphas
 	 */
-	for (i = 0; i < count_pitz_param; i++)
+	for (i = 0; i < (int)pitz_params.size(); i++)
 	{
 		if (pitz_params[i]->type == TYPE_ALPHAS)
 		{
-			for (j = 0; j < count_pitz_param; j++)
+			for (j = 0; j < (int)pitz_params.size(); j++)
 			{
 				if (pitz_params[j]->type != TYPE_B1)
 					continue;
@@ -312,7 +284,7 @@ pitzer_tidy(void)
 				pitz_params[j]->alpha = pitz_params[i]->a[0];
 				break;
 			}
-			for (j = 0; j < count_pitz_param; j++)
+			for (j = 0; j < (int)pitz_params.size(); j++)
 			{
 				if (pitz_params[j]->type != TYPE_B2)
 					continue;
@@ -330,16 +302,12 @@ pitzer_tidy(void)
 	 *   Add thetas pointer to etheta pitzer parameters
 	 */
 
-	if (count_theta_param > 0)
+	for (i = 0; i < (int)theta_params.size(); i++)
 	{
-		for (i = 0; i < count_theta_param; i++)
-		{
-			theta_params[i] =
-				(struct theta_param *) free_check_null(theta_params[i]);
-		}
+		delete theta_params[i];
 	}
-	count_theta_param = 0;
-	for (i = 0; i < count_pitz_param; i++)
+	theta_params.clear();
+	for (i = 0; i < (int)pitz_params.size(); i++)
 	{
 		if (pitz_params[i]->type == TYPE_ETHETA)
 		{
@@ -348,18 +316,12 @@ pitzer_tidy(void)
 			theta_param_ptr = theta_param_search(z0, z1);
 			if (theta_param_ptr == NULL)
 			{
-				if (count_theta_param >= max_theta_param)
-				{
-					space((void **) ((void *) &theta_params),
-						  count_theta_param, &max_theta_param,
-						  sizeof(struct theta_param *));
-				}
-				theta_params[count_theta_param] = theta_param_alloc();
-				theta_param_init(theta_params[count_theta_param]);
+				size_t count_theta_param = theta_params.size();
+				theta_params.resize(count_theta_param + 1);
+				theta_params[count_theta_param] = new class theta_param;
 				theta_params[count_theta_param]->zj = z0;
 				theta_params[count_theta_param]->zk = z1;
 				theta_param_ptr = theta_params[count_theta_param];
-				count_theta_param++;
 			}
 			pitz_params[i]->thetas = theta_param_ptr;
 		}
@@ -370,7 +332,7 @@ pitzer_tidy(void)
 
 	/* Coef for Osmotic coefficient for TYPE_MU */
 
-	for (i = 0; i < count_pitz_param; i++)
+	for (i = 0; i < (int)pitz_params.size(); i++)
 	{
 		if (pitz_params[i]->type == TYPE_MU)
 		{
@@ -433,7 +395,7 @@ pitzer_tidy(void)
 
 	/* Coef for gammas for TYPE_MU */
 
-	for (i = 0; i < count_pitz_param; i++)
+	for (i = 0; i < (int)pitz_params.size(); i++)
 	{
 		if (pitz_params[i]->type == TYPE_MU)
 		{
@@ -489,7 +451,7 @@ pitzer_tidy(void)
 	}
 	/*  Debug TYPE_MU coefficients */
 	/*
-	   for (i = 0; i < count_pitz_param; i++)
+	   for (i = 0; i < (int)pitz_params.size(); i++)
 	   {
 	   if (pitz_params[i]->type == TYPE_MU)
 	   {
@@ -505,7 +467,7 @@ pitzer_tidy(void)
 
 	/* Coef for Osmotic coefficient for TYPE_LAMDA */
 
-	for (i = 0; i < count_pitz_param; i++)
+	for (i = 0; i < (int)pitz_params.size(); i++)
 	{
 		if (pitz_params[i]->type == TYPE_LAMDA)
 		{
@@ -530,7 +492,7 @@ pitzer_tidy(void)
 	}
 	/*  Debug TYPE_LAMDA coefficients */
 	/*
-	   for (i = 0; i < count_pitz_param; i++)
+	   for (i = 0; i < (int)pitz_params.size(); i++)
 	   {
 	   if (pitz_params[i]->type == TYPE_LAMDA)
 	   {
@@ -543,7 +505,7 @@ pitzer_tidy(void)
 	/* remake map */
 	{
 		pitz_param_map.clear();
-		for (int j = 0; j < count_pitz_param; j++)
+		for (int j = 0; j < (int)pitz_params.size(); j++)
 		{	
 			std::set< std::string > header;
 			for (int i = 0; i < 3; i++)
@@ -560,7 +522,7 @@ pitzer_tidy(void)
 			std::string key = key_str.str().c_str();
 			pitz_param_map[key] = j;
 		}
-		assert ((int) pitz_param_map.size() == count_pitz_param);
+		assert ((int) pitz_param_map.size() == (int)pitz_params.size());
 	}
 	return OK;
 }
@@ -574,7 +536,7 @@ ISPEC(const char *name)
  */
 {
 	int i;
-	for (i = 0; i < 3 * count_s; i++)
+	for (i = 0; i < 3 * (int)s.size(); i++)
 	{
 		if (spec[i] == NULL)
 			continue;
@@ -610,11 +572,11 @@ read_pitzer(void)
 	 *        number of shifts;
 	 */
 	int n;
-	struct pitz_param *pzp_ptr;
+	class pitz_param *pzp_ptr;
 	pitz_param_type pzp_type;
 
 	int return_value, opt, opt_save;
-	char *next_char;
+	const char* next_char;
 	const char *opt_list[] = {
 		"b0",					/* 0 */
 		"b1",					/* 1 */
@@ -667,12 +629,12 @@ read_pitzer(void)
 				pzp_ptr->type = pzp_type;
 				if (pzp_type == TYPE_APHI)
 				{
-					aphi = (struct pitz_param *) free_check_null(aphi);
+					delete aphi; 
 					aphi = pzp_ptr;
 				}
 				else
 				{
-					pitz_param_store(pzp_ptr, false);
+					pitz_param_store(pzp_ptr);
 				}
 			}
 			break;
@@ -784,7 +746,7 @@ C
 	VP = patm_x;
 #if !defined(PITZER_LISTS)
 	int i;
-	for (i = 0; i < count_pitz_param; i++)
+	for (i = 0; i < (int)pitz_params.size(); i++)
 	{
 		calc_pitz_param(pitz_params[i], TK, TR);
 	}
@@ -819,7 +781,7 @@ C
 
 /* ---------------------------------------------------------------------- */
 int Phreeqc::
-calc_pitz_param(struct pitz_param *pz_ptr, LDBLE TK, LDBLE TR)
+calc_pitz_param(class pitz_param *pz_ptr, LDBLE TK, LDBLE TR)
 /* ---------------------------------------------------------------------- */
 {
 	LDBLE param;
@@ -908,7 +870,7 @@ pitzer(void)
 	   C     INITIALIZE
 	   C
 	 */
-	CONV = 1.0 / log(10.0);
+	CONV = 1.0 / LOG_10;
 	XX = 0.0;
 	OSUM = 0.0;
 	/*n
@@ -923,7 +885,7 @@ pitzer(void)
 	   C     TRANSFER DATA FROM TO M
 	   C
 	 */
-	for (i = 0; i < 3 * count_s; i++)
+	for (i = 0; i < 3 * (int)s.size(); i++)
 	{
 		IPRSNT[i] = FALSE;
 		M[i] = 0.0;
@@ -954,7 +916,7 @@ pitzer(void)
 	   C
 	 */
 	PTEMP(TK);
-	for (i = 0; i < 2 * count_s + count_anions; i++)
+	for (i = 0; i < 2 * (int)s.size() + count_anions; i++)
 	{
 		LGAMMA[i] = 0.0;
 		if (IPRSNT[i] == TRUE)
@@ -1008,7 +970,7 @@ pitzer(void)
 	/*
 	 *  Calculate ethetas
 	 */
-	for (i = 0; i < count_theta_param; i++)
+	for (i = 0; i < (int)theta_params.size(); i++)
 	{
 		z0 = theta_params[i]->zj;
 		z1 = theta_params[i]->zk;
@@ -1019,7 +981,7 @@ pitzer(void)
 	/*
 	 *  Sums for F, LGAMMA, and OSMOT
 	 */
-	for (i = 0; i < count_pitz_param; i++)
+	for (i = 0; i < (int)pitz_params.size(); i++)
 	{
 		i0 = pitz_params[i]->ispec[0];
 		i1 = pitz_params[i]->ispec[1];
@@ -1155,7 +1117,7 @@ pitzer(void)
 		F_var = (z0 == 1 ? F1 : (z0 == 2.0 ? F2 : F));
 		LGAMMA[i] += z0 * z0 * F_var + z0 * CSUM;
 	}
-	for (i = 2 * count_s; i < 2 * count_s + count_anions; i++)
+	for (i = 2 * (int)s.size(); i < 2 * (int)s.size() + count_anions; i++)
 	{
 		if (!IPRSNT[i])
 			continue;
@@ -1176,7 +1138,7 @@ pitzer(void)
 		   C     CORRECTED ERROR IN PHIMAC, NOVEMBER, 1989
 		   C
 		 */
-		for (i = 0; i < 2 * count_s + count_anions; i++)
+		for (i = 0; i < 2 * (int)s.size() + count_anions; i++)
 		{
 			if (IPRSNT[i] == TRUE)
 			{
@@ -1198,7 +1160,7 @@ pitzer(void)
 	*/
 	/*s_h2o->la=log10(AW); */
 	mu_x = I;
-	for (i = 0; i < 2 * count_s + count_anions; i++)
+	for (i = 0; i < 2 * (int)s.size() + count_anions; i++)
 	{
 		if (IPRSNT[i] == FALSE)
 			continue;
@@ -1243,7 +1205,7 @@ pitzer(void)
 	   C     INITIALIZE
 	   C
 	 */
-	CONV = 1.0 / log(10.0);
+	CONV = 1.0 / LOG_10;
 	XX = 0.0;
 	OSUM = 0.0;
 	I = mu_x;
@@ -1332,7 +1294,7 @@ pitzer(void)
 	 */
 	if (use_etheta == TRUE)
 	{
-		for (i = 0; i < count_theta_param; i++)
+		for (i = 0; i < (int)theta_params.size(); i++)
 		{
 			z0 = theta_params[i]->zj;
 			z1 = theta_params[i]->zk;
@@ -1671,26 +1633,26 @@ pitzer_clean_up(void)
  *   Free all allocated memory, except strings
  */
 	int i;
-	for (i = 0; i < count_pitz_param; i++)
+	for (i = 0; i < (int)pitz_params.size(); i++)
 	{
-		pitz_params[i] =
-			(struct pitz_param *) free_check_null(pitz_params[i]);
+		delete pitz_params[i];
 	}
-	count_pitz_param = 0;
 	pitz_param_map.clear();
-	pitz_params = (struct pitz_param **) free_check_null(pitz_params);
-	for (i = 0; i < count_theta_param; i++)
+	pitz_params.clear();
+	for (i = 0; i < (int)theta_params.size(); i++)
 	{
-		theta_params[i] =
-			(struct theta_param *) free_check_null(theta_params[i]);
+		delete theta_params[i];
 	}
-	count_theta_param = 0;
-	theta_params = (struct theta_param **) free_check_null(theta_params);
-	LGAMMA = (LDBLE *) free_check_null(LGAMMA);
-	IPRSNT = (int *) free_check_null(IPRSNT);
-	spec = (struct species **) free_check_null(spec);
-	aphi = (struct pitz_param *) free_check_null(aphi);
-	M = (LDBLE *) free_check_null(M);
+	theta_params.clear();
+	LGAMMA.clear();
+	IPRSNT.clear();
+	spec.clear();
+	if (aphi != NULL)
+	{
+		delete aphi;
+		aphi = NULL;
+	}
+	M.clear();
 
 	return OK;
 }
@@ -1711,14 +1673,14 @@ set_pz(int initial)
  */
 	iterations = -1;
 	solution_ptr = use.Get_solution_ptr();
-	for (i = 0; i < count_s_x; i++)
+	for (i = 0; i < (int)this->s_x.size(); i++)
 	{
 		s_x[i]->lm = LOG_ZERO_MOLALITY;
 		s_x[i]->lg_pitzer = 0.0;
 	}
 	if (initial == TRUE || set_and_run_attempt > 0)
 	{
-		for (i = 0; i < count_s_x; i++)
+		for (i = 0; i < (int)this->s_x.size(); i++)
 		{
 			s_x[i]->lg = 0.0;
 		}
@@ -1731,6 +1693,7 @@ set_pz(int initial)
 	tk_x = tc_x + 273.15;
 
 	patm_x = solution_ptr->Get_patm();  // done in calc_rho_0(tc, pa)
+	potV_x = solution_ptr->Get_potV(); // added in DL_pitz
 
 /*
  *   H+, e-, H2O
@@ -1834,7 +1797,8 @@ pitzer_revise_guesses(void)
 	LDBLE weight, f;
 
 	max_iter = 100;
-	/* gammas(mu_x); */
+	if (iterations < 0 && (use.Get_surface_in() || use.Get_exchange_in()))
+		gammas_pz(true); // DL_pitz : for SURF estimates
 	l_iter = 0;
 	repeat = TRUE;
 	fail = FALSE;
@@ -1916,7 +1880,7 @@ pitzer_revise_guesses(void)
 				{
 					repeat = TRUE;
 					x[i]->master[0]->s->la += logd;
-/*!!!!*/ if (x[i]->master[0]->s->la < -999.)
+					if (x[i]->master[0]->s->la < -999.)
 						x[i]->master[0]->s->la = MIN_RELATED_LOG_ACTIVITY;
 				}
 				else if (f > d * fabs(x[i]->moles)
@@ -1975,7 +1939,6 @@ pitzer_revise_guesses(void)
 	{
 		mu_x = 1e-8;
 	}
-	/*gammas(mu_x); */
 	return (OK);
 }
 
@@ -1983,29 +1946,49 @@ pitzer_revise_guesses(void)
 int Phreeqc::
 jacobian_pz(void)
 /* ---------------------------------------------------------------------- */
-{
-	LDBLE *base;
+{ // calculate the derivatives numerically
+	std::vector<double> base;
+	std::vector<class phase*> phase_ptrs;
+	std::vector<class phase> base_phases;
+	cxxGasPhase base_gas_phase;
+	cxxSurface base_surface;
 	LDBLE d, d1, d2;
 	int i, j;
-
 Restart:
-	int pz_max_unknowns = max_unknowns;
-	//k_temp(tc_x, patm_x);
+	if (use.Get_surface_ptr() != NULL)
+	{
+		base_surface = *use.Get_surface_ptr();
+	}
+	if (use.Get_gas_phase_ptr() != NULL)
+	{
+		cxxGasPhase* gas_phase_ptr = use.Get_gas_phase_ptr();
+		base_gas_phase = *gas_phase_ptr;
+		base_phases.resize(gas_phase_ptr->Get_gas_comps().size());
+		for (size_t i = 0; i < gas_phase_ptr->Get_gas_comps().size(); i++)
+		{
+			const cxxGasComp* gas_comp_ptr = &(gas_phase_ptr->Get_gas_comps()[i]);
+			class phase* phase_ptr = phase_bsearch(gas_comp_ptr->Get_phase_name().c_str(), &j, FALSE);
+			phase_ptrs.push_back(phase_ptr);
+			base_phases[i] = *phase_ptr;
+		}
+	}
+	calculating_deriv = 1;
+	molalities(TRUE);
 	if (full_pitzer == TRUE)
 	{
-		molalities(TRUE);
 		pitzer();
-		residuals();
 	}
-	base = (LDBLE *) PHRQ_malloc((size_t) count_unknowns * sizeof(LDBLE));
-	if (base == NULL)
-		malloc_error();
+	mb_sums();
+	residuals();
+
+	size_t pz_max_unknowns = max_unknowns;
+	base.resize(count_unknowns);
 	for (i = 0; i < count_unknowns; i++)
 	{
 		base[i] = residual[i];
 	}
 	d = 0.0001;
-	d1 = d * log(10.0);
+	d1 = d * LOG_10;
 	d2 = 0;
 	for (i = 0; i < count_unknowns; i++)
 	{
@@ -2021,11 +2004,13 @@ Restart:
 		case SURFACE_CB1:
 		case SURFACE_CB2:
 			x[i]->master[0]->s->la += d;
-			d2 = d1;
+			//d2 = d1;
+			d2 = d * LOG_10;
 			break;
 		case AH2O:
 			x[i]->master[0]->s->la += d;
-			d2 = d1;
+			//d2 = d1;
+			d2 = d * LOG_10;
 			break;
 		case PITZER_GAMMA:
 			if (!full_pitzer) 
@@ -2034,15 +2019,25 @@ Restart:
 			d2 = d;
 			break;
 		case MH2O:
-			mass_water_aq_x *= (1.0 + d);
+			//mass_water_aq_x *= (1 + d);
+			//x[i]->master[0]->s->moles = mass_water_aq_x / gfw_water;
+			//d2 = log(1.0 + d);
+			//break;
+			// DL_pitz
+			d1 = mass_water_aq_x * d;
+			mass_water_aq_x += d1;
+			if (use.Get_surface_in() && dl_type_x == cxxSurface::DONNAN_DL)
+				mass_water_bulk_x += d1;
 			x[i]->master[0]->s->moles = mass_water_aq_x / gfw_water;
-			d2 = log(1.0 + d);
+			//d2 = log(1.0 + d);
+			d2 = d1;
 			break;
 		case MH:
 			if (pitzer_pe == TRUE)
 			{
 				s_eminus->la += d;
-				d2 = d1;
+				//d2 = d1;
+				d2 = d * LOG_10;
 				break;
 			}
 			else
@@ -2052,9 +2047,11 @@ Restart:
 		case GAS_MOLES:
 			if (gas_in == FALSE)
 				continue;
-			d2 = d * x[i]->moles;
-			if (d2 < 1e-14)
-				d2 = 1e-14;
+			d2 = (x[i]->moles > 1 ? 1 : 30);
+			d2 *= d * x[i]->moles;
+			d2 = (d2 < ineq_tol ? ineq_tol : d2);
+			//if (d2 < 1e-14)
+			//	d2 = 1e-14;
 			x[i]->moles += d2;
 			break;
 		case MU:
@@ -2062,18 +2059,31 @@ Restart:
 			d2 = d * mu_x;
 			mu_x += d2;
 			//k_temp(tc_x, patm_x);
-			gammas(mu_x);
+			gammas_pz(false);
 			break;
 		case PP:
-		case SS_MOLES:
 			continue;
 			break;
+		case SS_MOLES:
+			//continue;
+			//break;
+			if (x[i]->ss_in == FALSE)
+				continue;
+			for (j = 0; j < count_unknowns; j++)
+			{
+				delta[j] = 0.0;
+			}
+			d2 = d * 10 * x[i]->moles;
+			delta[i] = d2;
+			reset();
+			d2 = delta[i];
+			break;
 		}
 		molalities(TRUE);
 		if (max_unknowns > pz_max_unknowns) 
 		{
-			base = (LDBLE *) free_check_null(base);
-			gammas_pz();
+			base.clear(); 
+			gammas_pz(false);
 			jacobian_sums();
 			goto Restart;
 		}
@@ -2083,8 +2093,9 @@ Restart:
 		residuals();
 		for (j = 0; j < count_unknowns; j++)
 		{
-			array[j * (count_unknowns + 1) + i] =
-				-(residual[j] - base[j]) / d2;
+			my_array[(size_t)j * (count_unknowns + 1) + (size_t)i] = -(residual[j] - base[j]) / d2;
+			if (x[i]->type == MH2O) // DL_pitz
+				my_array[(size_t)j * (count_unknowns + 1) + (size_t)i] *= mass_water_aq_x;
 		}
 		switch (x[i]->type)
 		{
@@ -2102,9 +2113,9 @@ Restart:
 			break;
 		case MH:
 			s_eminus->la -= d;
-			if (array[i * (count_unknowns + 1) + i] == 0)
+			if (my_array[(size_t)i * (count_unknowns + 1) + (size_t)i] == 0)
 			{
-				array[i * (count_unknowns + 1) + i] =
+				my_array[(size_t)i * (count_unknowns + 1) + (size_t)i] =
 					exp(s_h2->lm * LOG_10) * 2;
 			}
 			break;
@@ -2112,28 +2123,64 @@ Restart:
 			x[i]->s->lg -= d;
 			break;
 		case MH2O:
-			mass_water_aq_x /= (1 + d);
+			//mass_water_aq_x /= (1 + d);
+			//x[i]->master[0]->s->moles = mass_water_aq_x / gfw_water;
+			//break;
+			//DL_pitz
+			mass_water_aq_x -= d1;
+			if (use.Get_surface_in() && dl_type_x == cxxSurface::DONNAN_DL)
+				mass_water_bulk_x -= d1;
 			x[i]->master[0]->s->moles = mass_water_aq_x / gfw_water;
 			break;
 		case MU:
 			mu_x -= d2;
 			//k_temp(tc_x, patm_x);
-			gammas(mu_x);
+			gammas_pz(false);
 			break;
 		case GAS_MOLES:
 			if (gas_in == FALSE)
 				continue;
 			x[i]->moles -= d2;
 			break;
-
+		case SS_MOLES:
+			delta[i] = -d2;
+			reset();
+			break;
 		}
+		if (use.Get_surface_ptr() != NULL)
+		{
+			*use.Get_surface_ptr() = base_surface;
+		}
+		if (use.Get_gas_phase_ptr() != NULL)
+		{
+			*use.Get_gas_phase_ptr() = base_gas_phase;
+			for (size_t g = 0; g < base_phases.size(); g++)
+			{
+				*phase_ptrs[g] = base_phases[g];
+			}
+		}
+		//molalities(TRUE);
+		//if (full_pitzer == TRUE)
+		//	pitzer();
+		//mb_sums();
+		//residuals();
 	}
 	molalities(TRUE);
 	if (full_pitzer == TRUE)
 		pitzer();
 	mb_sums();
 	residuals();
-	free_check_null(base);
+	//for (i = 0; i < count_unknowns; i++)
+	//{
+	//	//Debugging
+	//	if (fabs(2.0 * (residual[i] - base[i]) / (residual[i] + base[i])) > 1e-2 &&
+	//		fabs(residual[i]) + fabs(base[i]) > 1e-6)
+	//	{
+	//		std::cerr << iterations << ": " << x[i]->description << "  " << residual[i] << "  " << base[i] << std::endl;
+	//	}
+	//}
+	base.clear();
+	calculating_deriv = 0;
 	return OK;
 }
 
@@ -2217,6 +2264,7 @@ model_pz(void)
 			PhreeqcIWait(this);
 #endif
 			iterations++;
+			overall_iterations++;
 			if (iterations > itmax - 1 && debug_model == FALSE
 				&& pr.logfile == TRUE)
 			{
@@ -2245,7 +2293,7 @@ model_pz(void)
 			/*
 			 *   Calculate jacobian
 			 */
-			gammas_pz();
+			gammas_pz(false); // appt: no gammas_a_f here
 			jacobian_sums();
 			jacobian_pz();
 			/*
@@ -2274,7 +2322,8 @@ model_pz(void)
 				}
 				reset();
 			}
-			gammas_pz();
+			// appt calculate gammas_a_f here
+			gammas_pz(true);
 			if (full_pitzer == TRUE)
 				pitzer();
 			if (always_full_pitzer == TRUE)
@@ -2303,17 +2352,17 @@ model_pz(void)
 			{
 				
 				count_basis_change++;
-				count_unknowns -= count_s_x;
+				count_unknowns -= (int)this->s_x.size();
 				reprep();
 				full_pitzer = false;
 			}
-			/* debug
-			   species_list_sort();
-			   sum_species();
-			   print_species();
-			   print_exchange();
-			   print_surface();
-			 */
+			 //debug
+			   //species_list_sort();
+			   //sum_species();
+			   //print_species();
+			   //print_exchange();
+			   //print_surface();
+			 
 			if (stop_program == TRUE)
 			{
 				break;
@@ -2415,20 +2464,20 @@ check_gammas_pz(void)
 
 /* ---------------------------------------------------------------------- */
 int Phreeqc::
-gammas_pz()
+gammas_pz(bool exch_a_f)
 /* ---------------------------------------------------------------------- */
 {
 /*
  *   Need exchange gammas for pitzer
  */
 	int i, j;
-	LDBLE coef;
+	LDBLE coef, equiv;
 	/* Initialize */
 	k_temp(tc_x, patm_x);
 /*
  *   Calculate activity coefficients
  */
-	for (i = 0; i < count_s_x; i++)
+	for (i = 0; i < (int)this->s_x.size(); i++)
 	{
 		switch (s_x[i]->gflag)
 		{
@@ -2447,18 +2496,27 @@ gammas_pz()
  *   Find moles of sites. 
  *   s_x[i]->equiv is stoichiometric coefficient of sites in species
  */
-			for (j = 1; s_x[i]->rxn_x->token[j].s != NULL; j++)
+			for (j = 1; s_x[i]->rxn_x.token[j].s != NULL; j++)
 			{
-				if (s_x[i]->rxn_x->token[j].s->type == SURF)
+				if (s_x[i]->rxn_x.token[j].s->type == SURF)
 				{
 					s_x[i]->alk =
-						s_x[i]->rxn_x->token[j].s->primary->unknown->moles;
+						s_x[i]->rxn_x.token[j].s->primary->unknown->moles;
 					break;
 				}
 			}
+			if (use.Get_surface_ptr()->Get_type() == cxxSurface::CD_MUSIC) // DL_pitz
+			{
+				/*  mole fraction */
+				equiv = 1.0;
+			}
+			else
+			{
+				equiv = s_x[i]->equiv;
+			}
 			if (s_x[i]->alk > 0)
 			{
-				s_x[i]->lg = log10(s_x[i]->equiv / s_x[i]->alk);
+				s_x[i]->lg = log10(equiv / s_x[i]->alk);
 				s_x[i]->dg = 0.0;
 			}
 			else
@@ -2489,9 +2547,9 @@ gammas_pz()
 	 *  calculate exchange gammas 
 	 */
 
-	if (use.Get_exchange_ptr() != NULL)
+	if (use.Get_exchange_ptr() != NULL && exch_a_f) // appt for gammas_a_f
 	{
-		for (i = 0; i < count_s_x; i++)
+		for (i = 0; i < (int)this->s_x.size(); i++)
 		{
 			switch (s_x[i]->gflag)
 			{
@@ -2506,19 +2564,15 @@ gammas_pz()
 			case 9:			/* activity water */
 				break;
 			case 4:			/* Exchange */
-
 				/*
 				 *   Find CEC
 				 *   z contains valence of cation for exchange species, alk contains cec
 				 */
-				/* !!!!! */
-				for (j = 1; s_x[i]->rxn_x->token[j].s != NULL; j++)
+				for (j = 1; s_x[i]->rxn_x.token[j].s != NULL; j++)
 				{
-					if (s_x[i]->rxn_x->token[j].s->type == EX)
+					if (s_x[i]->rxn_x.token[j].s->type == EX)
 					{
-						s_x[i]->alk =
-							s_x[i]->rxn_x->token[j].s->primary->unknown->
-							moles;
+						s_x[i]->alk = s_x[i]->rxn_x.token[j].s->primary->unknown->moles;
 						break;
 					}
 				}
@@ -2534,7 +2588,6 @@ gammas_pz()
 				/*
 				 *   All other species
 				 */
-
 				/* modific 29 july 2005... */
 				if (s_x[i]->equiv != 0 && s_x[i]->alk > 0)
 				{
@@ -2543,15 +2596,16 @@ gammas_pz()
 				if (use.Get_exchange_ptr()->Get_pitzer_exchange_gammas())
 				{
 					/* Assume equal gamma's of solute and exchangeable species...  */
-					for (j = 1; s_x[i]->rxn_x->token[j].s != NULL; j++)
+					for (j = 1; s_x[i]->rxn_x.token[j].s != NULL; j++)
 					{
-						if (s_x[i]->rxn_x->token[j].s->type == EX)
+						if (s_x[i]->rxn_x.token[j].s->type == EX)
 							continue;
-						coef = s_x[i]->rxn_x->token[j].coef;
-						s_x[i]->lg += coef * s_x[i]->rxn_x->token[j].s->lg;
-						s_x[i]->dg += coef * s_x[i]->rxn_x->token[j].s->dg;
+						coef = s_x[i]->rxn_x.token[j].coef;
+						s_x[i]->lg += coef * s_x[i]->rxn_x.token[j].s->lg;
 					}
 				}
+				if (s_x[i]->a_f && s_x[i]->primary == NULL && s_x[i]->moles)
+					gammas_a_f(i); // appt
 			}
 		}
 	}
@@ -2582,12 +2636,12 @@ pitzer_make_lists(void)
 			max = count_cations;
 			break;
 		case 1:
-			min = count_s;
-			max = count_s + count_neutrals;
+			min = (int)s.size();
+			max = (int)s.size() + count_neutrals;
 			break;
 		case 2:
-			min = 2*count_s;
-			max = 2*count_s + count_anions;
+			min = 2* (int)s.size();
+			max = 2* (int)s.size() + count_anions;
 			break;
 		}
 		for (int i = min; i < max; i++)
@@ -2602,19 +2656,19 @@ pitzer_make_lists(void)
 					continue;	
 				IPRSNT[i] = TRUE;	
 				s_list.push_back(i);	
-				if (i < count_s)
+				if (i < (int)s.size())
 				{
 					cation_list.push_back(i);
 				}
-				if (i >= count_s && i < 2*count_s)
+				if (i >= (int)s.size() && i < 2* (int)s.size())
 				{
 					neutral_list.push_back(i);
 				}
-				if (i >= 2*count_s)
+				if (i >= 2* (int)s.size())
 				{
 					anion_list.push_back(i);
 				}
-				if (i < count_s || i >= 2*count_s)
+				if (i < (int)s.size() || i >= 2* (int)s.size())
 				{
 					ion_list.push_back(i);
 				}
@@ -2629,7 +2683,7 @@ pitzer_make_lists(void)
 	{
 		IPRSNT[IC] = TRUE;
 	}
-	for (int i = 0; i < count_pitz_param; i++)
+	for (int i = 0; i < (int)pitz_params.size(); i++)
 	{
 		/*
 		TYPE_B0, TYPE_B1, TYPE_B2, TYPE_C0, TYPE_THETA, TYPE_LAMDA, TYPE_ZETA,
@@ -2650,4 +2704,4 @@ pitzer_make_lists(void)
 		}
 		param_list.push_back(i);
 	}
-}
\ No newline at end of file
+}
diff --git a/pitzer_structures.cpp b/pitzer_structures.cpp
index 061eb715..380d7711 100644
--- a/pitzer_structures.cpp
+++ b/pitzer_structures.cpp
@@ -4,61 +4,22 @@
 #include <list>
 #include <string>
 
+#if defined(PHREEQCI_GUI)
+#ifdef _DEBUG
+#define new DEBUG_NEW
+#undef THIS_FILE
+static char THIS_FILE[] = __FILE__;
+#endif
+#endif
+
 /* **********************************************************************
  *
  *   Routines related to structure "pitz_param"
  *
  * ********************************************************************** */
-/* ---------------------------------------------------------------------- */
-struct pitz_param * Phreeqc::
-pitz_param_alloc(void)
-/* ---------------------------------------------------------------------- */
-{
-	struct pitz_param *pitz_param_ptr;
-	pitz_param_ptr =
-		(struct pitz_param *) PHRQ_malloc(sizeof(struct pitz_param));
-	if (pitz_param_ptr == NULL)
-		malloc_error();
-	return (pitz_param_ptr);
-}
 
 /* ---------------------------------------------------------------------- */
-int Phreeqc::
-pitz_param_init(struct pitz_param *pitz_param_ptr)
-/* ---------------------------------------------------------------------- */
-{
-	int i;
-/*
- *   Frees all data associated with pitz_param structure.
- */
-
-	if (pitz_param_ptr == NULL)
-		return (ERROR);
-	pitz_param_ptr->species[0] = NULL;
-	pitz_param_ptr->species[1] = NULL;
-	pitz_param_ptr->species[2] = NULL;
-	pitz_param_ptr->ispec[0] = -1;
-	pitz_param_ptr->ispec[1] = -1;
-	pitz_param_ptr->ispec[2] = -1;
-	pitz_param_ptr->type = TYPE_Other;
-	pitz_param_ptr->p = 0.0;
-	pitz_param_ptr->U.b0 = 0.0;
-	for (i = 0; i < 6; i++)
-	{
-		pitz_param_ptr->a[i] = 0.0;
-	}
-	pitz_param_ptr->alpha = 0.0;
-	pitz_param_ptr->thetas = NULL;
-	pitz_param_ptr->os_coef = 0.;
-	for (i = 0; i < 3; i++)
-	{
-		pitz_param_ptr->ln_coef[i] = 0.0;
-	}
-	return (OK);
-}
-
-/* ---------------------------------------------------------------------- */
-struct pitz_param * Phreeqc::
+class pitz_param * Phreeqc::
 pitz_param_read(char *string, int n)
 /* ---------------------------------------------------------------------- */
 {
@@ -68,23 +29,22 @@ pitz_param_read(char *string, int n)
  *          
  */
 	int l, i, j, k;
-	char *ptr;
+	const char* cptr;
 	char token[2 * MAX_LENGTH];
-	struct pitz_param pzp, *pzp_ptr;
+	class pitz_param pzp, *pzp_ptr;
 
 	if (n != 2 && n != 3 && n != 0)
 		return (NULL);
 	if (string == NULL)
 		return (NULL);
 
-	pitz_param_init(&pzp);
-	ptr = string;
-	if (copy_token(token, &ptr, &l) == EMPTY)
+	cptr = string;
+	if (copy_token(token, &cptr, &l) == EMPTY)
 		return (NULL);
-	ptr = string;
+	cptr = string;
 	for (i = 0; i < n; i++)
 	{
-		int j = copy_token(token, &ptr, &l);
+		int j = copy_token(token, &cptr, &l);
 		if (j == EMPTY)
 			return (NULL);
 		if (j != UPPER && token[0] != '(')
@@ -99,7 +59,7 @@ pitz_param_read(char *string, int n)
 	k = 0;
 	for (i = 0; i < 6; i++)
 	{
-		if (copy_token(token, &ptr, &l) == EMPTY)
+		if (copy_token(token, &cptr, &l) == EMPTY)
 			break;
 		j = sscanf(token, SCANFORMAT, &pzp.a[i]);
 		if (j <= 0)
@@ -108,48 +68,13 @@ pitz_param_read(char *string, int n)
 	}
 	if (k <= 0)
 		return (NULL);
-	pzp_ptr = pitz_param_duplicate(&pzp);
+	pzp_ptr = new class pitz_param;
+	*pzp_ptr = pzp;
 	return (pzp_ptr);
 }
-
-/* ---------------------------------------------------------------------- */
-struct pitz_param * Phreeqc::
-pitz_param_duplicate(struct pitz_param *old_ptr)
-/* ---------------------------------------------------------------------- */
-{
-/*
- *   Allocates space and makes duplicate copy of pitz_param structure
- */
-	struct pitz_param *new_ptr;
-
-	new_ptr = pitz_param_alloc();
-	pitz_param_init(new_ptr);
-/*
- *   Copy data
- */
-	pitz_param_copy(old_ptr, new_ptr);
-	return (new_ptr);
-}
-
-/* ---------------------------------------------------------------------- */
-int Phreeqc::
-pitz_param_copy(struct pitz_param *old_ptr, struct pitz_param *new_ptr)
-/* ---------------------------------------------------------------------- */
-{
-/*
- *   Copies pitz_param data from old_ptr to new location, new_ptr.
- *   Space for the new_ptr structure must already be malloced.
- */
-/*
- *   Store data for structure pitz_param
- */
-	memcpy(new_ptr, old_ptr, sizeof(struct pitz_param));
-	return (OK);
-}
-
 /* ---------------------------------------------------------------------- */
 void Phreeqc::
-pitz_param_store(struct pitz_param *pzp_ptr, bool force_copy)
+pitz_param_store(class pitz_param *pzp_ptr)
 /* ---------------------------------------------------------------------- */
 {
 /*
@@ -161,7 +86,6 @@ pitz_param_store(struct pitz_param *pzp_ptr, bool force_copy)
 		return;
 	if (pzp_ptr->type == TYPE_Other)
 		return;
-
 	std::set< std::string > header;
 	for (i = 0; i < 3; i++)
 	{
@@ -190,44 +114,21 @@ pitz_param_store(struct pitz_param *pzp_ptr, bool force_copy)
 			pzp_ptr->species[0], pzp_ptr->species[1]);
 		}
 	    warning_msg(error_string);
-		pitz_params[(*jit).second] = (struct pitz_param *) free_check_null(pitz_params[(*jit).second]);
+		delete pitz_params[(*jit).second]; 
 		pitz_params[(*jit).second] = pzp_ptr;
 	}
 	else
 	{
-		if (count_pitz_param >= max_pitz_param)
-		{
-			space((void **) ((void *) &pitz_params),
-				count_pitz_param, &max_pitz_param,
-				sizeof(struct pitz_param *));
-		}
-		if (force_copy)
-		{
-			pitz_params[count_pitz_param] = pitz_param_duplicate(pzp_ptr);
-			// clean up pointers
-			// species 
-			for (i = 0; i < 3; i++)
-			{
-				if (pzp_ptr->species[i] != NULL) 
-				{
-					pitz_params[count_pitz_param]->species[i] = string_hsave(pzp_ptr->species[i]);
-				}
-			}
-			// thetas
-			pitz_params[count_pitz_param]->thetas = NULL;
-		}
-		else
-		{
-			pitz_params[count_pitz_param] = pzp_ptr;
-		}
+		size_t count_pitz_param = pitz_params.size();
+		pitz_params.resize(count_pitz_param + 1);
+		pitz_params[count_pitz_param] = pzp_ptr;
 		pitz_param_map[key] = count_pitz_param;
-		count_pitz_param++;
 	}
 }
 
 /* ---------------------------------------------------------------------- */
 void Phreeqc::
-sit_param_store(struct pitz_param *pzp_ptr, bool force_copy)
+sit_param_store(class pitz_param *pzp_ptr)
 /* ---------------------------------------------------------------------- */
 {
 /*
@@ -269,40 +170,33 @@ sit_param_store(struct pitz_param *pzp_ptr, bool force_copy)
 			pzp_ptr->species[0], pzp_ptr->species[1]);
 		}
 	    warning_msg(error_string);
-		sit_params[(*jit).second] = (struct pitz_param *) free_check_null(sit_params[(*jit).second]);
+		delete sit_params[(*jit).second]; 
 		sit_params[(*jit).second] = pzp_ptr;
 	}
 	else
 	{
-		if (count_sit_param >= max_sit_param)
-		{
-			space((void **) ((void *) &sit_params),
-				count_sit_param, &max_sit_param,
-				sizeof(struct pitz_param *));
-		}
-		if (force_copy)
-		{
-			sit_params[count_sit_param] = pitz_param_duplicate(pzp_ptr);
-			// clean up pointers
-			// species 
-			for (i = 0; i < 3; i++)
-			{
-				if (pzp_ptr->species[i] != NULL) 
-				{
-					sit_params[count_sit_param]->species[i] = string_hsave(pzp_ptr->species[i]);
-				}
-			}
-			// thetas
-			sit_params[count_sit_param]->thetas = NULL;
-		}
-		else
-		{
-			sit_params[count_sit_param] = pzp_ptr;
-		}
+		size_t count_sit_param = sit_params.size();
+		sit_params.resize(count_sit_param + 1);
+		sit_params[count_sit_param] = pzp_ptr;
 		sit_param_map[key] = count_sit_param;
-		count_sit_param++;
 	}
 }
+class pitz_param* Phreeqc::
+pitz_param_copy(const class pitz_param* src)
+{
+	if (src == NULL) return NULL;
+	class pitz_param* dest = new class pitz_param;
+	*dest = *src;
+	for (size_t i = 0; i < 3; i++)
+	{
+		if (src->species[i] != NULL)
+		{
+			dest->species[i] = string_hsave(src->species[i]);
+		}
+	}
+	dest->thetas = NULL;
+	return dest;
+}
 
 /* **********************************************************************
  *
@@ -310,38 +204,7 @@ sit_param_store(struct pitz_param *pzp_ptr, bool force_copy)
  *
  * ********************************************************************** */
 /* ---------------------------------------------------------------------- */
-struct theta_param * Phreeqc::
-theta_param_alloc(void)
-/* ---------------------------------------------------------------------- */
-{
-	struct theta_param *theta_param_ptr;
-	theta_param_ptr =
-		(struct theta_param *) PHRQ_malloc(sizeof(struct theta_param));
-	if (theta_param_ptr == NULL)
-		malloc_error();
-	return (theta_param_ptr);
-}
-
-/* ---------------------------------------------------------------------- */
-int Phreeqc::
-theta_param_init(struct theta_param *theta_param_ptr)
-/* ---------------------------------------------------------------------- */
-{
-/*
- *   Frees all data associated with theta_param structure.
- */
-
-	if (theta_param_ptr == NULL)
-		return (ERROR);
-	theta_param_ptr->zj = 0;
-	theta_param_ptr->zk = 0;
-	theta_param_ptr->etheta = 0;
-	theta_param_ptr->ethetap = 0;
-	return (OK);
-}
-
-/* ---------------------------------------------------------------------- */
-struct theta_param * Phreeqc::
+class theta_param * Phreeqc::
 theta_param_search(LDBLE zj, LDBLE zk)
 /* ---------------------------------------------------------------------- */
 {
@@ -350,7 +213,7 @@ theta_param_search(LDBLE zj, LDBLE zk)
  *  Returns NULL if not found, index number in theta_params if found
  */
 	int i;
-	for (i = 0; i < count_theta_param; i++)
+	for (i = 0; i < (int)theta_params.size(); i++)
 	{
 		if ((theta_params[i]->zj == zj && theta_params[i]->zk == zk) ||
 			(theta_params[i]->zj == zk && theta_params[i]->zk == zj))
diff --git a/prep.cpp b/prep.cpp
index c3f29436..82b3125c 100644
--- a/prep.cpp
+++ b/prep.cpp
@@ -10,6 +10,15 @@
 #include "SS.h"
 #include "Solution.h"
 #include "cxxKinetics.h"
+
+#if defined(PHREEQCI_GUI)
+#ifdef _DEBUG
+#define new DEBUG_NEW
+#undef THIS_FILE
+static char THIS_FILE[] = __FILE__;
+#endif
+#endif
+
 /* ---------------------------------------------------------------------- */
 int Phreeqc::
 prep(void)
@@ -19,7 +28,7 @@ prep(void)
  *   Input is model defined by the structure use.
  *   Most of routine is skipped if model, as defined by master.total
  *      plus use.pure_phases, is same as previous calculation.
- *   Routine sets up struct unknown for each unknown.
+ *   Routine sets up class unknown for each unknown.
  *   Determines elements, species, and phases that are in the model.
  *   Calculates mass-action equations for each species and phase.
  *   Routine builds a set of lists for calculating mass balance and
@@ -34,7 +43,7 @@ prep(void)
 	else
 	{
 		same_model = FALSE;
-		last_model.force_prep = TRUE;
+		last_model.force_prep = true;
 	}
 	/*same_model = FALSE; */
 /*
@@ -47,17 +56,13 @@ prep(void)
 				  STOP);
 		return ERROR;
 	}
-	description_x = (char *) free_check_null(description_x);
-	description_x = string_duplicate(solution_ptr->Get_description().c_str());
+	description_x = solution_ptr->Get_description();
 /*
  *   Allocate space for unknowns
  *   Must allocate all necessary space before pointers to
  *   X are set.
  */
-
-	//if (!same_model && !switch_numerical)
-	//	numerical_fixed_volume = false;
-	if (same_model == FALSE /*|| switch_numerical*/)
+	if (same_model == FALSE || my_array.size() == 0)
 	{
 		clear();
 		setup_unknowns();
@@ -81,26 +86,9 @@ prep(void)
 /*
  *   Allocate space for array
  */
-/*
-		array = (LDBLE *) PHRQ_malloc( (size_t) (count_unknowns+1) * count_unknowns * sizeof( LDBLE ));
-		if (array == NULL) malloc_error();
-		delta = (LDBLE *) PHRQ_malloc( (size_t) count_unknowns * sizeof( LDBLE ));
-		if (delta == NULL) malloc_error();
-		residual = (LDBLE *) PHRQ_malloc( (size_t) count_unknowns * sizeof( LDBLE ));
-		if (residual == NULL) malloc_error();
-*/
-		array =
-			(LDBLE *) PHRQ_malloc((size_t) (max_unknowns + 1) *
-								  max_unknowns * sizeof(LDBLE));
-		if (array == NULL)
-			malloc_error();
-		delta = (LDBLE *) PHRQ_malloc((size_t) max_unknowns * sizeof(LDBLE));
-		if (delta == NULL)
-			malloc_error();
-		residual =
-			(LDBLE *) PHRQ_malloc((size_t) max_unknowns * sizeof(LDBLE));
-		if (residual == NULL)
-			malloc_error();
+		my_array.resize((max_unknowns + 1) * max_unknowns);
+		delta.resize(max_unknowns);
+		residual.resize(max_unknowns);
 		for (int j = 0; j < max_unknowns; j++)
 		{
 		  residual[j] = 0;
@@ -120,12 +108,26 @@ prep(void)
  */
 		quick_setup();
 	}
+	if (debug_mass_balance)
+	{
+		output_msg(sformatf("\nTotals for the equation solver.\n"));
+		output_msg(sformatf("\n\tRow\tName           Type       Total moles\n"));
+		for (int i = 0; i < count_unknowns; i++)
+		{
+			if (x[i]->type == PITZER_GAMMA)
+				continue;
+			output_msg(sformatf("\t%3d\t%-17s%2d    %15.6e\n",
+				x[i]->number, x[i]->description, (int)x[i]->type, (double)x[i]->moles));
+		}
+		output_msg(sformatf("\n\n"));
+	}
 	if (get_input_errors() > 0)
 	{
 		error_msg("Program stopping due to input errors.", STOP);
 	}
 	if (sit_model) sit_make_lists();
-	if (pitzer_model) pitzer_make_lists();
+	if (pitzer_model) 
+		pitzer_make_lists();
 	return (OK);
 }
 
@@ -141,7 +143,7 @@ quick_setup(void)
  *   Updates essential information for the model.
  */
 	int i;
-	for (i = 0; i < count_master; i++)
+	for (i = 0; i < (int)master.size(); i++)
 	{
 		if (master[i]->s->type == SURF_PSI)
 			continue;
@@ -311,28 +313,6 @@ quick_setup(void)
 				cxxSurfaceCharge *charge_ptr = use.Get_surface_ptr()->Find_charge(x[i]->surface_charge);
 				x[i]->related_moles = charge_ptr->Get_grams();
 				x[i]->mass_water = charge_ptr->Get_mass_water();
-#ifdef DEBUG
-				/* test that charge and surface match */
-				cxxSurfaceComp *comp_ptr = use.Get_surface_ptr()->Find_comp(x[i]->surface_comp);
-				char * temp_formula = string_duplicate(comp_ptr->Get_formula().c_str());
-				char * ptr = temp_formula;
-				copy_token(token, &ptr, &l);
-				char * ptr1 = token;
-				get_elt(&ptr1, name, &l);
-				ptr1 = strchr(name, '_');
-				if (ptr1 != NULL)
-					ptr1[0] = '\0';
-				if (strcmp(name, charge_ptr->Get_name().c_str()) != 0)
-				{
-					free_check_null(temp_formula);
-					error_string = sformatf(
-							"Internal error: Surface charge name %s does not match surface component name %s\nTry alphabetical order for surfaces in SURFACE",
-							charge_ptr->Get_name().c_str(),
-							comp_ptr->Get_formula().c_str());
-					error_msg(error_string, STOP);
-				}
-				free_check_null(temp_formula);
-#endif
 				/* moles picked up from master->total */
 			}
 			else if (x[i]->type == SURFACE_CB1 || x[i]->type == SURFACE_CB2)
@@ -351,8 +331,8 @@ quick_setup(void)
 					cxxNameDouble::iterator lit;
 					for (lit = comp_ptr->Get_totals().begin(); lit != comp_ptr->Get_totals().end(); lit++)
 					{
-						struct element *elt_ptr = element_store(lit->first.c_str());
-						struct master *master_ptr = elt_ptr->master;
+						class element *elt_ptr = element_store(lit->first.c_str());
+						class master *master_ptr = elt_ptr->master;
 						if (master_ptr->type != SURF)
 							continue;
 						if (strcmp_nocase(x[i]->description, lit->first.c_str()) == 0)
@@ -383,10 +363,10 @@ build_gas_phase(void)
  *      sum of partial pressures equation and
  *      mass balance equations for elements contained in gases
  */
-	int row, col;
-	struct master *master_ptr;
-	struct rxn_token *rxn_ptr;
-	struct unknown *unknown_ptr;
+	size_t row, col;
+	class master *master_ptr;
+	class rxn_token *rxn_ptr;
+	class unknown *unknown_ptr;
 	LDBLE coef, coef_elt;
 
 	if (gas_unknown == NULL)
@@ -402,14 +382,14 @@ build_gas_phase(void)
 	{	
 		cxxGasComp *gc_ptr = &(gas_phase_ptr->Get_gas_comps()[i]);
 		int k;
-		struct phase *phase_ptr = phase_bsearch(gc_ptr->Get_phase_name().c_str() , &k, FALSE);
+		class phase *phase_ptr = phase_bsearch(gc_ptr->Get_phase_name().c_str() , &k, FALSE);
 		assert(phase_ptr);
 /*
  *   Determine elements in gas component
  */
 		count_elts = 0;
 		paren_count = 0;
-		if (phase_ptr->rxn_x == NULL)
+		if (phase_ptr->rxn_x.token.size() == 0)
 			continue;
 		add_elt_list(phase_ptr->next_elt, 1.0);
 #ifdef COMBINE
@@ -420,7 +400,7 @@ build_gas_phase(void)
  */
 		if (debug_prep == TRUE)
 		{
-			output_msg(sformatf( "\n\tMass balance summations %s.\n\n",
+			output_msg(sformatf( "\n\tMass balance summations. %s.\n",
 					   phase_ptr->name));
 		}
 
@@ -506,7 +486,7 @@ build_gas_phase(void)
 			}
 			row = unknown_ptr->number * (count_unknowns + 1);
 			coef_elt = elt_list[j].coef;
-			for (rxn_ptr = phase_ptr->rxn_x->token + 1;
+			for (rxn_ptr = &phase_ptr->rxn_x.token[0] + 1;
 				 rxn_ptr->s != NULL; rxn_ptr++)
 			{
 
@@ -543,27 +523,27 @@ build_gas_phase(void)
 				}
 				col = master_ptr->unknown->number;
 				coef = coef_elt * rxn_ptr->coef;
-				store_jacob(&(phase_ptr->moles_x),
-							&(array[row + col]), coef);
 				if (debug_prep == TRUE)
 				{
-					output_msg(sformatf( "\t\t%-24s%10.3f\t%d\t%d\n",
+					output_msg(sformatf( "\t\t%-24s%10.3f\t%d\t%d",
 							   master_ptr->s->name, (double) coef,
 							   row / (count_unknowns + 1), col));
 				}
+				store_jacob(&(phase_ptr->moles_x),
+					&(my_array[(size_t)row + (size_t)col]), coef);
 			}
 			if (gas_phase_ptr->Get_type() == cxxGasPhase::GP_PRESSURE)
 			{
 				/* derivative wrt total moles of gas */
-				store_jacob(&(phase_ptr->fraction_x),
-							&(array[row + gas_unknown->number]), coef_elt);
 				if (debug_prep == TRUE)
 				{
-					output_msg(sformatf( "\t\t%-24s%10.3f\t%d\t%d\n",
+					output_msg(sformatf( "\t\t%-24s%10.3f\t%d\t%d",
 							   "gas moles", (double) elt_list[j].coef,
 							   row / (count_unknowns + 1),
 							   gas_unknown->number));
 				}
+				store_jacob(&(phase_ptr->fraction_x),
+					&(my_array[(size_t)row + (size_t)gas_unknown->number]), coef_elt);
 			}
 		}
 /*
@@ -578,7 +558,7 @@ build_gas_phase(void)
 		}
 		unknown_ptr = gas_unknown;
 		row = unknown_ptr->number * (count_unknowns + 1);
-		for (rxn_ptr = phase_ptr->rxn_x->token + 1; rxn_ptr->s != NULL; rxn_ptr++)
+		for (rxn_ptr = &phase_ptr->rxn_x.token[0] + 1; rxn_ptr->s != NULL; rxn_ptr++)
 		{
 			if (rxn_ptr->s != s_eminus && rxn_ptr->s->in == FALSE)
 			{
@@ -634,13 +614,13 @@ build_gas_phase(void)
 					}
 					col = master_ptr->unknown->number;
 					coef = rxn_ptr->coef;
-					store_jacob(&(phase_ptr->p_soln_x), &(array[row + col]), coef);
 					if (debug_prep == TRUE)
 					{
-						output_msg(sformatf( "\t\t%-24s%10.3f\t%d\t%d\n",
+						output_msg(sformatf( "\t\t%-24s%10.3f\t%d\t%d",
 							master_ptr->s->name, (double) coef,
 							row / (count_unknowns + 1), col));
 					}
+					store_jacob(&(phase_ptr->p_soln_x), &(my_array[(size_t)row + (size_t)col]), coef);
 				}
 			}
 		}
@@ -659,10 +639,10 @@ build_ss_assemblage(void)
  *      mass balance equations for elements contained in solid solutions
  */
 	bool stop;
-	int row, col;
-	struct master *master_ptr;
-	struct rxn_token *rxn_ptr;
-	char *ptr;
+	size_t row, col;
+	class master *master_ptr;
+	class rxn_token *rxn_ptr;
+	const char* cptr;
 
 	if (ss_unknown == NULL)
 		return (OK);
@@ -683,10 +663,10 @@ build_ss_assemblage(void)
 /*
  *   Calculate function value (inverse saturation index)
  */
-		if (x[i]->phase->rxn_x == NULL)
+		if (x[i]->phase->rxn_x.token.size() == 0)
 			continue;
 		store_mb(&(x[i]->phase->lk), &(x[i]->f), 1.0);
-		for (rxn_ptr = x[i]->phase->rxn_x->token + 1; rxn_ptr->s != NULL;
+		for (rxn_ptr = &x[i]->phase->rxn_x.token[0] + 1; rxn_ptr->s != NULL;
 			 rxn_ptr++)
 		{
 			store_mb(&(rxn_ptr->s->la), &(x[i]->f), -rxn_ptr->coef);
@@ -700,7 +680,7 @@ build_ss_assemblage(void)
  *   Put coefficients into mass action equations
  */
 		/* first IAP terms */
-		for (rxn_ptr = x[i]->phase->rxn_x->token + 1; rxn_ptr->s != NULL;
+		for (rxn_ptr = &x[i]->phase->rxn_x.token[0] + 1; rxn_ptr->s != NULL;
 			 rxn_ptr++)
 		{
 			if (rxn_ptr->s->secondary != NULL
@@ -714,8 +694,8 @@ build_ss_assemblage(void)
 			}
 			if (master_ptr == NULL || master_ptr->unknown == NULL)
 				continue;
-			store_jacob0(x[i]->number, master_ptr->unknown->number,
-						 rxn_ptr->coef);
+			store_jacob0((int)x[i]->number, (int)master_ptr->unknown->number,
+				rxn_ptr->coef);
 		}
 
 		if (ss_ptr->Get_a0() != 0.0 || ss_ptr->Get_a1() != 0.0)
@@ -733,11 +713,11 @@ build_ss_assemblage(void)
 			{
 				col = x[i]->number - 1;
 			}
-			store_jacob(&(x[i]->phase->dnc), &(array[row + col]), -1);
+			store_jacob(&(x[i]->phase->dnc), &(my_array[(size_t)row + (size_t)col]), -1);
 
 			/* next dnb terms */
 			col++;
-			store_jacob(&(x[i]->phase->dnb), &(array[row + col]), -1);
+			store_jacob(&(x[i]->phase->dnb), &(my_array[(size_t)row + (size_t)col]), -1);
 		}
 		else
 		{
@@ -750,12 +730,12 @@ build_ss_assemblage(void)
 				if ((int) j != x[i]->ss_comp_number)
 				{
 /*					store_jacob (&(s_s_ptr->dn), &(array[row + col + j]), -1.0); */
-					store_jacob(&(x[i]->phase->dn), &(array[row + col + j]),
+					store_jacob(&(x[i]->phase->dn), &(my_array[(size_t)row + (size_t)col + (size_t)j]),
 								-1.0);
 				}
 				else
 				{
-					store_jacob(&(x[i]->phase->dnb), &(array[row + col + j]),
+					store_jacob(&(x[i]->phase->dnb), &(my_array[(size_t)row + (size_t)col + (size_t)j]),
 								-1.0);
 				}
 			}
@@ -765,10 +745,8 @@ build_ss_assemblage(void)
  */
 		count_elts = 0;
 		paren_count = 0;
-		char * token = string_duplicate(x[i]->phase->formula);
-		ptr = token;
-		get_elts_in_species(&ptr, 1.0);
-		free_check_null(token);
+		cptr = x[i]->phase->formula;
+		get_elts_in_species(&cptr, 1.0);
 /*
  *   Go through elements in phase
  */
@@ -781,19 +759,19 @@ build_ss_assemblage(void)
 			if (strcmp(elt_list[j].elt->name, "H") == 0
 				&& mass_hydrogen_unknown != NULL)
 			{
-				store_jacob0(mass_hydrogen_unknown->number, x[i]->number,
-							 -elt_list[j].coef);
+				store_jacob0((int)mass_hydrogen_unknown->number, (int)x[i]->number,
+					-elt_list[j].coef);
 				store_sum_deltas(&(delta[i]), &mass_hydrogen_unknown->delta,
-								 elt_list[j].coef);
+					elt_list[j].coef);
 
 			}
 			else if (strcmp(elt_list[j].elt->name, "O") == 0
 					 && mass_oxygen_unknown != NULL)
 			{
-				store_jacob0(mass_oxygen_unknown->number, x[i]->number,
-							 -elt_list[j].coef);
+				store_jacob0((int)mass_oxygen_unknown->number, (int)x[i]->number,
+					-elt_list[j].coef);
 				store_sum_deltas(&(delta[i]), &mass_oxygen_unknown->delta,
-								 elt_list[j].coef);
+					elt_list[j].coef);
 
 			}
 			else
@@ -823,10 +801,10 @@ build_ss_assemblage(void)
 				}
 				else if (master_ptr->in == TRUE)
 				{
-					store_jacob0(master_ptr->unknown->number, x[i]->number,
-								 -elt_list[j].coef);
+					store_jacob0((int)master_ptr->unknown->number, (int)x[i]->number,
+						-elt_list[j].coef);
 					store_sum_deltas(&delta[i], &master_ptr->unknown->delta,
-									 elt_list[j].coef);
+						elt_list[j].coef);
 /*
  *   Master species in equation needs to be rewritten
  */
@@ -838,16 +816,15 @@ build_ss_assemblage(void)
 					{
 						if (x[k]->type != MB)
 							continue;
-						for (int l = 0; x[k]->master[l] != NULL; l++)
+						for (size_t l = 0; l < x[k]->master.size(); l++)
 						{
 							if (x[k]->master[l] == master_ptr)
 							{
-								store_jacob0(x[k]->master[0]->unknown->
-											 number, x[i]->number,
-											 -elt_list[j].coef);
+								store_jacob0((int)x[k]->master[0]->unknown->number,
+									(int)x[i]->number, -elt_list[j].coef);
 								store_sum_deltas(&delta[i],
-												 &x[k]->master[0]->unknown->
-												 delta, elt_list[j].coef);
+									&x[k]->master[0]->unknown->
+									delta, elt_list[j].coef);
 								stop = TRUE;
 								break;
 							}
@@ -880,7 +857,7 @@ build_jacobian_sums(int k)
 /*
  *   Calculate jacobian coefficients for each mass balance equation
  */
-	for (i = 0; i < count_mb_unknowns; i++)
+	for (i = 0; i < (int)mb_unknowns.size(); i++)
 	{
 /*
  *   Store d(moles) for a mass balance equation
@@ -892,10 +869,10 @@ build_jacobian_sums(int k)
 		}
 		coef = mb_unknowns[i].coef;
 		if (debug_prep == TRUE)
-			output_msg(sformatf( "\n\tMass balance eq:  %s\t%f\n",
-					   mb_unknowns[i].unknown->description, (double) coef));
-		store_dn(k, mb_unknowns[i].source, mb_unknowns[i].unknown->number,
-				 coef, mb_unknowns[i].gamma_source);
+			output_msg(sformatf("\n\tMass balance eq:  %-13s\t%f\trow\tcol\n",
+				mb_unknowns[i].unknown->description, (double)coef));
+		store_dn(k, mb_unknowns[i].source, (int)mb_unknowns[i].unknown->number,
+			coef, mb_unknowns[i].gamma_source);
 /*
  *   Add extra terms for change in dg/dx in diffuse layer model
  */
@@ -911,18 +888,16 @@ build_jacobian_sums(int k)
 			{
 				/* term for water, sum of all surfaces */
 				source = &s[k]->tot_dh2o_moles;
-				target =
-					&(array
-					  [mb_unknowns[i].unknown->number * (count_unknowns + 1) +
-					   mass_oxygen_unknown->number]);
-				store_jacob(source, target, coef);
+				target = &(my_array[(size_t)mb_unknowns[i].unknown->number * 
+					(count_unknowns + 1) + (size_t)mass_oxygen_unknown->number]);
 				if (debug_prep == TRUE)
 				{
-					output_msg(sformatf( "\t\t%-24s%10.3f\t%d\t%d\n",
+					output_msg(sformatf( "\t\t%-24s%10.3f\t%d\t%d",
 							   "sum[dn(i,s)/dlnwater]", (double) coef,
 							   mb_unknowns[i].unknown->number,
 							   mass_oxygen_unknown->number));
 				}
+				store_jacob(source, target, coef);
 			}
 
 			/* terms for psi, one for each surface */
@@ -933,15 +908,15 @@ build_jacobian_sums(int k)
 					continue;
 				cxxSurfaceCharge *charge_ptr = use.Get_surface_ptr()->Find_charge(x[j]->surface_charge);
 				source = s_diff_layer[k][charge_ptr->Get_name()].Get_dx_moles_address();
-				target = &(array[mb_unknowns[i].unknown->number *
-								 (count_unknowns + 1) + x[j]->number]);
-				store_jacob(source, target, coef);
+				target = &(my_array[(size_t)mb_unknowns[i].unknown->number *
+								 (count_unknowns + 1) + (size_t)x[j]->number]);
 				if (debug_prep == TRUE)
 				{
-					output_msg(sformatf( "\t\t%-24s%10.3f\t%d\t%d\n",
+					output_msg(sformatf( "\t\t%-24s%10.3f\t%d\t%d",
 							   "dg/dlny", (double) coef,
 							   mb_unknowns[i].unknown->number, x[j]->number));
 				}
+				store_jacob(source, target, coef);
 				count_g++;
 				if (count_g >= (int) use.Get_surface_ptr()->Get_surface_charges().size())
 					break;
@@ -955,12 +930,12 @@ build_jacobian_sums(int k)
 					continue;
 				cxxSurfaceCharge *charge_ptr = use.Get_surface_ptr()->Find_charge(x[j]->surface_charge);
 				/* has related phase */
-				cxxSurfaceComp *comp_ptr = use.Get_surface_ptr()->Find_comp(x[j - 1]->surface_comp);
+				cxxSurfaceComp *comp_ptr = use.Get_surface_ptr()->Find_comp(x[(size_t)j - 1]->surface_comp);
 				if (comp_ptr->Get_phase_name().size() == 0)
 					continue;
 
 				/* now find the related phase */
-				for (kk = count_unknowns - 1; kk >= 0; kk--)
+				for (kk = (int)count_unknowns - 1; kk >= 0; kk--)
 				{
 					if (x[kk]->type != PP)
 						continue;
@@ -972,17 +947,17 @@ build_jacobian_sums(int k)
 				if (kk >= 0)
 				{
 					source = s_diff_layer[k][charge_ptr->Get_name()].Get_drelated_moles_address();
-					target = &(array[mb_unknowns[i].unknown->number *
-									 (count_unknowns + 1) + x[kk]->number]);
-					store_jacob(source, target, coef);
+					target = &(my_array[(size_t)mb_unknowns[i].unknown->number *
+									 (count_unknowns + 1) + (size_t)x[kk]->number]);
 					if (debug_prep == TRUE)
 					{
 						output_msg(sformatf(
-								   "\t\t%-24s%10.3f\t%d\t%d\n", "dphase",
+								   "\t\t%-24s%10.3f\t%d\t%d", "dphase",
 								   (double) coef,
 								   mb_unknowns[i].unknown->number,
 								   x[kk]->number));
 					}
+					store_jacob(source, target, coef);
 				}
 				count_g++;
 				if (count_g >= (int) use.Get_surface_ptr()->Get_surface_charges().size())
@@ -1001,25 +976,24 @@ build_jacobian_sums(int k)
 				if (mb_unknowns[i].unknown->number == x[j]->number)
 				{
 					source = s_diff_layer[k][charge_ptr->Get_name()].Get_dx_moles_address();
-					target = &(array[mb_unknowns[i].unknown->number *
-									 (count_unknowns + 1) + x[j]->number]);
-					store_jacob(source, target, coef);
+					target = &(my_array[(size_t)mb_unknowns[i].unknown->number *
+						(count_unknowns + 1) + (size_t)x[j]->number]);
 					if (debug_prep == TRUE)
 					{
-						output_msg(sformatf(
-								   "\t\t%-24s%10.3f\t%d\t%d\n", "dg/dlny",
-								   (double) coef,
-								   mb_unknowns[i].unknown->number,
-								   x[j]->number));
+						output_msg(sformatf("\t\t%-24s%10.3f\t%d\t%d", "dg/dlny",
+							(double)coef,
+							mb_unknowns[i].unknown->number,
+							x[j]->number));
 					}
+					store_jacob(source, target, coef);
 
 					/* term for related phase */
 					/* has related phase */
-					cxxSurfaceComp *comp_ptr = use.Get_surface_ptr()->Find_comp(x[j - 1]->surface_comp);
+					cxxSurfaceComp *comp_ptr = use.Get_surface_ptr()->Find_comp(x[(size_t)j - 1]->surface_comp);
 					if (comp_ptr->Get_phase_name().size() > 0)
 					{
 						/* now find the related phase */
-						for (kk = count_unknowns - 1; kk >= 0; kk--)
+						for (kk = (int)count_unknowns - 1; kk >= 0; kk--)
 						{
 							if (x[kk]->type != PP)
 								continue;
@@ -1030,17 +1004,17 @@ build_jacobian_sums(int k)
 						if (kk >= 0)
 						{
 							source = s_diff_layer[k][charge_ptr->Get_name()].Get_drelated_moles_address();
-							target = &(array[mb_unknowns[i].unknown->number *
-								   (count_unknowns + 1) + x[kk]->number]);
-							store_jacob(source, target, coef);
+							target = &(my_array[(size_t)(size_t)mb_unknowns[i].unknown->number *
+								   (count_unknowns + 1) + (size_t)x[kk]->number]);
 							if (debug_prep == TRUE)
 							{
 								output_msg(sformatf(
-										   "\t\t%-24s%10.3f\t%d\t%d\n",
+										   "\t\t%-24s%10.3f\t%d\t%d",
 										   "dphase", (double) coef,
 										   mb_unknowns[i].unknown->number,
 										   x[kk]->number));
 							}
+							store_jacob(source, target, coef);
 						}
 					}
 
@@ -1048,18 +1022,18 @@ build_jacobian_sums(int k)
 					{
 						/* term for water, for same surfaces */
 						source = s_diff_layer[k][charge_ptr->Get_name()].Get_dh2o_moles_address();
-						target = &(array[mb_unknowns[i].unknown->number *
-										 (count_unknowns + 1) +
-										 mass_oxygen_unknown->number]);
-						store_jacob(source, target, coef);
+						target = &(my_array[(size_t)mb_unknowns[i].unknown->number *
+							(count_unknowns + 1) +
+							(size_t)mass_oxygen_unknown->number]);
 						if (debug_prep == TRUE)
 						{
 							output_msg(sformatf(
-									   "\t\t%-24s%10.3f\t%d\t%d\n",
+									   "\t\t%-24s%10.3f\t%d\t%d",
 									   "dn(i,s)/dlnwater", (double) coef,
 									   mb_unknowns[i].unknown->number,
 									   mass_oxygen_unknown->number));
 						}
+						store_jacob(source, target, coef);
 					}
 					break;
 				}
@@ -1087,24 +1061,11 @@ build_mb_sums(void)
 /*
  *   Make space for lists
  */
-	if (count_sum_mb1 + count_mb_unknowns >= max_sum_mb1)
-	{
-		space((void **) ((void *) &sum_mb1),
-			  count_sum_mb1 + count_mb_unknowns, &max_sum_mb1,
-			  sizeof(struct list1));
-	}
-	if (count_sum_mb2 + count_mb_unknowns >= max_sum_mb2)
-	{
-		space((void **) ((void *) &sum_mb2),
-			  count_sum_mb2 + count_mb_unknowns, &max_sum_mb2,
-			  sizeof(struct list2));
-	}
-
 	if (debug_prep == TRUE)
 	{
-		output_msg(sformatf( "\n\tMass balance summations.\n\n"));
+		output_msg(sformatf( "\n\tMass balance summations.\n"));
 	}
-	for (i = 0; i < count_mb_unknowns; i++)
+	for (i = 0; i < (int)mb_unknowns.size(); i++)
 	{
 		target = &(mb_unknowns[i].unknown->f);
 		store_mb(mb_unknowns[i].source, target, mb_unknowns[i].coef);
@@ -1127,7 +1088,7 @@ build_model(void)
  *    Guts of prep. Determines species in model, rewrites equations,
  *    builds lists for mass balance and jacobian sums.
  */
-	int i, j, j0, k;
+	int i, j;
 	LDBLE coef_e;
 
 	if (s_hplus == NULL || s_eminus == NULL || s_h2o == NULL)
@@ -1138,66 +1099,30 @@ build_model(void)
 /*
  *   Make space for lists of pointers to species in the model
  */
-
-	max_s_x = MAX_S;
-	
 	// clear sum_species_map, which is built from s_x
 	sum_species_map_db.clear();
 	sum_species_map.clear();
-
-	space((void **) ((void *) &s_x), INIT, &max_s_x,
-		  sizeof(struct species *));
-
-	max_sum_mb1 = MAX_SUM_MB;
-	count_sum_mb1 = 0;
-	space((void **) ((void *) &sum_mb1), INIT, &max_sum_mb1,
-		  sizeof(struct list1));
-
-	max_sum_mb2 = MAX_SUM_MB;
-	count_sum_mb2 = 0;
-	space((void **) ((void *) &sum_mb2), INIT, &max_sum_mb2,
-		  sizeof(struct list2));
-
-	max_sum_jacob0 = MAX_SUM_JACOB0;
-	count_sum_jacob0 = 0;
-	space((void **) ((void *) &sum_jacob0), INIT, &max_sum_jacob0,
-		  sizeof(struct list0));
-
-	max_sum_jacob1 = MAX_SUM_JACOB1;
-	count_sum_jacob1 = 0;
-	space((void **) ((void *) &sum_jacob1), INIT, &max_sum_jacob1,
-		  sizeof(struct list1));
-
-	max_sum_jacob2 = MAX_SUM_JACOB2;
-	count_sum_jacob2 = 0;
-	space((void **) ((void *) &sum_jacob2), INIT, &max_sum_jacob2,
-		  sizeof(struct list2));
-
-
-	max_sum_delta = MAX_SUM_JACOB0;
-	count_sum_delta = 0;
-	space((void **) ((void *) &sum_delta), INIT, &max_sum_delta,
-		  sizeof(struct list2));
-
-	max_species_list = 5 * MAX_S;
-	count_species_list = 0;
-	species_list = (struct species_list *) free_check_null(species_list);
-	space((void **) ((void *) &species_list), INIT, &max_species_list,
-		  sizeof(struct species_list));
-
+	s_x.clear();
+	sum_mb1.clear();
+	sum_mb2.clear();
+	sum_jacob0.clear();
+	sum_jacob1.clear();
+	sum_jacob2.clear();
+	sum_delta.clear();
+	species_list.clear();
 /*
  *   Pick species in the model, determine reaction for model, build jacobian
  */
-	count_s_x = 0;
+	s_x.clear();
 	compute_gfw("H2O", &gfw_water);
 	gfw_water *= 0.001;
-	for (i = 0; i < count_s; i++)
+	for (i = 0; i < (int)s.size(); i++)
 	{
 		if (s[i]->type > H2O && s[i]->type != EX && s[i]->type != SURF)
 			continue;
 		s[i]->in = FALSE;
 		count_trxn = 0;
-		trxn_add(s[i]->rxn_s, 1.0, FALSE);	/* rxn_s is set in tidy_model */
+		trxn_add(s[i]->rxn_s, 1.0, false);	/* rxn_s is set in tidy_model */
 /*
  *   Check if species is in model
  */
@@ -1211,13 +1136,10 @@ build_model(void)
 			}
 			if (pitzer_model == FALSE && sit_model == FALSE)
 				s[i]->lg = 0.0;
-			if (count_s_x + 1 >= max_s_x)
-			{
-				space((void **) ((void *) &s_x), count_s_x + 1,
-					  &max_s_x, sizeof(struct species *));
-			}
 			compute_gfw(s[i]->name, &s[i]->gfw);
-			s_x[count_s_x++] = s[i];
+			size_t count_s_x = s_x.size();
+			s_x.resize(count_s_x + 1);
+			s_x[count_s_x] = s[i];
 			
 /*
  *   Write mass action equation for current model
@@ -1229,14 +1151,12 @@ build_model(void)
 				add_potential_factor();
 				add_cd_music_factors(i);
 			}
-			rxn_free(s[i]->rxn_x);
-			s[i]->rxn_x = rxn_alloc(count_trxn + 1);
 			trxn_copy(s[i]->rxn_x);
 			for (j = 0; j < 3; j++)
 			{
-				s[i]->dz[j] = s[i]->rxn_x->dz[j];
+				s[i]->dz[j] = s[i]->rxn_x.dz[j];
 			}
-			if (debug_prep == TRUE)
+			if (debug_mass_action == TRUE)
 			{
 				output_msg(sformatf( "\n%s\n\tMass-action equation\n",
 						   s[i]->name));
@@ -1246,8 +1166,8 @@ build_model(void)
  *   Determine mass balance equations, build sums for mass balance, build sums for jacobian
  */
 			count_trxn = 0;
-			trxn_add(s[i]->rxn_s, 1.0, FALSE);
-			if (s[i]->next_secondary == NULL)
+			trxn_add(s[i]->rxn_s, 1.0, false);
+			if (s[i]->next_secondary.size() == 0)
 			{
 				write_mb_eqn_x();
 			}
@@ -1265,7 +1185,7 @@ build_model(void)
 			}
 			if (debug_prep == TRUE)
 			{
-				output_msg(sformatf( "\tElement composition %s\n",
+				output_msg(sformatf( "\n%s, Element composition:\n",
 						   trxn.token[0].s->name));
 				for (j = 0; j < count_elts; j++)
 				{
@@ -1274,12 +1194,12 @@ build_model(void)
 							   (double) elt_list[j].coef));
 				}
 			}
-			if (debug_prep == TRUE)
-			{
-				output_msg(sformatf( "\n\tMass balance equation\n",
-						   s[i]->name));
-				trxn_print();
-			}
+			//if (debug_prep == TRUE)
+			//{
+			//	output_msg(sformatf( "\n\tMass balance equation\n",
+			//			   s[i]->name));
+			//	trxn_print();
+			//}
 			if (s[i]->type < EMINUS)
 			{
 				mb_for_species_aq(i);
@@ -1300,12 +1220,13 @@ build_model(void)
 				build_mb_sums();
 			}
 #endif
+
 			if (!pitzer_model && !sit_model)
 				build_jacobian_sums(i);
 /*
  *    Build list of species for summing and printing
  */
-			if (s[i]->next_secondary == NULL)
+			if (s[i]->next_secondary.size() == 0)
 			{
 				write_mb_for_species_list(i);
 			}
@@ -1317,10 +1238,9 @@ build_model(void)
 			build_species_list(i);
 		}
 	}
-	if (dl_type_x != cxxSurface::NO_DL && (pitzer_model == TRUE || sit_model == TRUE))
+	if (dl_type_x != cxxSurface::NO_DL && (/*pitzer_model == TRUE || */sit_model == TRUE)) //DL_pitz
 	{
-		error_msg("-diffuse_layer option not available for Pizer or SIT model",
-				  STOP);
+		warning_msg("-diffuse_layer option not tested for SIT model");
 	}
 /*
  *   Sum diffuse layer water into hydrogen and oxygen mass balances
@@ -1344,15 +1264,14 @@ build_model(void)
 		}
 	}
 /*
- *   For Pizer model add lg unknown for each aqueous species
+ *   For Pitzer model add lg unknown for each aqueous species
  */
-
 	if (pitzer_model == TRUE || sit_model == TRUE)
 	{
-		j0 = count_unknowns;
-		j = count_unknowns + count_s_x;
-		k = j0;
-		for (i = j0; i < j; i++)
+		size_t j0 = count_unknowns;
+		size_t j = count_unknowns + this->s_x.size();
+		size_t k = j0;
+		for (size_t i = j0; i < j; i++)
 		{
 			if (s_x[i - j0]->type == EX)
 				continue;
@@ -1365,14 +1284,15 @@ build_model(void)
 			k++;
 			count_unknowns++;
 		}
+		sit_aqueous_unknowns = count_unknowns - j0;
 	}
-/*
+	/*
  *   Rewrite phases to current master species
  */
-	for (i = 0; i < count_phases; i++)
+	for (i = 0; i < (int)phases.size(); i++)
 	{
 		count_trxn = 0;
-		trxn_add_phase(phases[i]->rxn_s, 1.0, FALSE);
+		trxn_add_phase(phases[i]->rxn_s, 1.0, false);
 		trxn_reverse_k();
 		phases[i]->in = inout();
 		if (phases[i]->in == TRUE)
@@ -1390,13 +1310,6 @@ build_model(void)
  */
 			write_mass_action_eqn_x(STOP);
 			trxn_reverse_k();
-			rxn_free(phases[i]->rxn_x);
-			if (debug_prep == TRUE)
-			{
-				output_msg(sformatf( "\nPhase: %s\n", phases[i]->name));
-				trxn_print();
-			}
-			phases[i]->rxn_x = rxn_alloc(count_trxn + 1);
 			trxn_copy(phases[i]->rxn_x);
 			write_phase_sys_total(i);
 		}
@@ -1410,8 +1323,8 @@ build_model(void)
 /*
  *   Sort species list, by master only
  */
-	qsort(&species_list[0], (size_t) count_species_list,
-		  (size_t) sizeof(struct species_list), species_list_compare_master);
+	if (species_list.size() > 1) qsort(&species_list[0], species_list.size(),
+		  sizeof(class species_list), species_list_compare_master);
 /*
  *   Save model description
  */
@@ -1434,9 +1347,9 @@ build_pure_phases(void)
  */
 	bool stop;
 	std::string token;
-	char *ptr;
-	struct master *master_ptr;
-	struct rxn_token *rxn_ptr;
+	const char* cptr;
+	class master *master_ptr;
+	class rxn_token *rxn_ptr;
 /*
  *   Build into sums the logic to calculate inverse saturation indices for
  *   pure phases
@@ -1449,7 +1362,7 @@ build_pure_phases(void)
  */
 	for (int i = 0; i < count_unknowns; i++)
 	{
-		if (x[i]->type != PP || x[i]->phase->rxn_x == NULL)
+		if (x[i]->type != PP || x[i]->phase->rxn_x.token.size() == 0)
 			continue;
 		if (pure_phase_unknown == NULL)
 			pure_phase_unknown = x[i];
@@ -1457,7 +1370,7 @@ build_pure_phases(void)
 		store_mb(&(x[i]->phase->lk), &(x[i]->f), 1.0);
 		store_mb(&(x[i]->si), &(x[i]->f), 1.0);
 
-		for (rxn_ptr = x[i]->phase->rxn_x->token + 1; rxn_ptr->s != NULL;
+		for (rxn_ptr = &x[i]->phase->rxn_x.token[0] + 1; rxn_ptr->s != NULL;
 			 rxn_ptr++)
 		{
 			store_mb(&(rxn_ptr->s->la), &(x[i]->f), -rxn_ptr->coef);
@@ -1468,12 +1381,12 @@ build_pure_phases(void)
 /*
  *  rxn_x is null if an element in phase is not in solution
  */
-		if (x[i]->type != PP || x[i]->phase->rxn_x == NULL)
+		if (x[i]->type != PP || x[i]->phase->rxn_x.token.size() == 0)
 			continue;
 /*
  *   Put coefficients into IAP equations
  */
-		for (rxn_ptr = x[i]->phase->rxn_x->token + 1; rxn_ptr->s != NULL;
+		for (rxn_ptr = &x[i]->phase->rxn_x.token[0] + 1; rxn_ptr->s != NULL;
 			 rxn_ptr++)
 		{
 			if (rxn_ptr->s->secondary != NULL
@@ -1487,8 +1400,8 @@ build_pure_phases(void)
 			}
 			if (master_ptr == NULL || master_ptr->unknown == NULL)
 				continue;
-			store_jacob0(x[i]->number, master_ptr->unknown->number,
-						 rxn_ptr->coef);
+			store_jacob0((int)x[i]->number, (int)master_ptr->unknown->number,
+				rxn_ptr->coef);
 		}
 /*
  *   Put coefficients into mass balance equations
@@ -1499,17 +1412,13 @@ build_pure_phases(void)
 		cxxPPassemblageComp * comp_ptr = (cxxPPassemblageComp *) x[i]->pp_assemblage_comp_ptr;
 		if (comp_ptr->Get_add_formula().size() > 0)
 		{
-			char * char_name = string_duplicate(comp_ptr->Get_add_formula().c_str());
-			ptr = char_name;
-			get_elts_in_species(&ptr, 1.0);
-			free_check_null(char_name);
+			cptr = comp_ptr->Get_add_formula().c_str();
+			get_elts_in_species(&cptr, 1.0);
 		}
 		else
 		{
-			char * char_name = string_duplicate(x[i]->phase->formula);
-			ptr = char_name;
-			get_elts_in_species(&ptr, 1.0);
-			free_check_null(char_name);
+			cptr = x[i]->phase->formula;
+			get_elts_in_species(&cptr, 1.0);
 		}
 /*
  *   Go through elements in phase
@@ -1524,19 +1433,19 @@ build_pure_phases(void)
 			if (strcmp(elt_list[j].elt->name, "H") == 0
 				&& mass_hydrogen_unknown != NULL)
 			{
-				store_jacob0(mass_hydrogen_unknown->number, x[i]->number,
-							 -elt_list[j].coef);
+				store_jacob0((int)mass_hydrogen_unknown->number, (int)x[i]->number,
+					-elt_list[j].coef);
 				store_sum_deltas(&(delta[i]), &mass_hydrogen_unknown->delta,
-								 elt_list[j].coef);
+					elt_list[j].coef);
 
 			}
 			else if (strcmp(elt_list[j].elt->name, "O") == 0
 					 && mass_oxygen_unknown != NULL)
 			{
-				store_jacob0(mass_oxygen_unknown->number, x[i]->number,
-							 -elt_list[j].coef);
+				store_jacob0((int)mass_oxygen_unknown->number, (int)x[i]->number,
+					-elt_list[j].coef);
 				store_sum_deltas(&(delta[i]), &mass_oxygen_unknown->delta,
-								 elt_list[j].coef);
+					elt_list[j].coef);
 
 			}
 			else
@@ -1573,10 +1482,10 @@ build_pure_phases(void)
 				}
 				else if (master_ptr->in == TRUE)
 				{
-					store_jacob0(master_ptr->unknown->number, x[i]->number,
-								 -elt_list[j].coef);
+					store_jacob0((int)master_ptr->unknown->number, (int)x[i]->number,
+						-elt_list[j].coef);
 					store_sum_deltas(&delta[i], &master_ptr->unknown->delta,
-									 elt_list[j].coef);
+						elt_list[j].coef);
 /*
  *   Master species in equation needs to be rewritten
  */
@@ -1588,16 +1497,15 @@ build_pure_phases(void)
 					{
 						if (x[k]->type != MB)
 							continue;
-						for (int l = 0; x[k]->master[l] != NULL; l++)
+						for (size_t l = 0; l < x[k]->master.size(); l++)
 						{
 							if (x[k]->master[l] == master_ptr)
 							{
-								store_jacob0(x[k]->master[0]->unknown->
-											 number, x[i]->number,
-											 -elt_list[j].coef);
+								store_jacob0((int)x[k]->master[0]->unknown->number,
+									(int)x[i]->number, -elt_list[j].coef);
 								store_sum_deltas(&delta[i],
-												 &x[k]->master[0]->unknown->
-												 delta, elt_list[j].coef);
+									&x[k]->master[0]->unknown->
+									delta, elt_list[j].coef);
 								stop = TRUE;
 								break;
 							}
@@ -1617,8 +1525,8 @@ build_solution_phase_boundaries(void)
 /* ---------------------------------------------------------------------- */
 {
 	int i;
-	struct master *master_ptr;
-	struct rxn_token *rxn_ptr;
+	class master *master_ptr;
+	class rxn_token *rxn_ptr;
 /*
  *   Build into sums the logic to calculate inverse saturation indices for
  *   solution phase boundaries
@@ -1644,7 +1552,7 @@ build_solution_phase_boundaries(void)
 			input_error++;
 			break;
 		}
-		for (rxn_ptr = x[i]->phase->rxn_x->token + 1; rxn_ptr->s != NULL;
+		for (rxn_ptr = &x[i]->phase->rxn_x.token[0] + 1; rxn_ptr->s != NULL;
 			 rxn_ptr++)
 		{
 			store_mb(&(rxn_ptr->s->la), &(x[i]->f), -rxn_ptr->coef);
@@ -1659,7 +1567,7 @@ build_solution_phase_boundaries(void)
 	{
 		if (x[i]->type != SOLUTION_PHASE_BOUNDARY)
 			continue;
-		for (rxn_ptr = x[i]->phase->rxn_x->token + 1; rxn_ptr->s != NULL;
+		for (rxn_ptr = &x[i]->phase->rxn_x.token[0] + 1; rxn_ptr->s != NULL;
 			 rxn_ptr++)
 		{
 			if (rxn_ptr->s->secondary != NULL
@@ -1673,7 +1581,7 @@ build_solution_phase_boundaries(void)
 			}
 			if (master_ptr->unknown == NULL)
 				continue;
-			store_jacob0(x[i]->number, master_ptr->unknown->number,
+			store_jacob0((int)x[i]->number, (int)master_ptr->unknown->number,
 						 rxn_ptr->coef);
 		}
 	}
@@ -1691,25 +1599,17 @@ build_species_list(int n)
  *   printing results.
  */
 	int j;
-	struct master *master_ptr;
-/*
- *   Check space and store reaction token name and pointer to species
- */
-	if (count_species_list + count_elts >= max_species_list)
-	{
-		space((void **) ((void *) &species_list),
-			  count_species_list + count_elts, &max_species_list,
-			  sizeof(struct species_list));
-	}
+	class master *master_ptr;
 /*
  *   Treat species made only with H+, e-, and H2O specially
  */
 	if (is_special(s[n]) == TRUE)
 	{
+		size_t count_species_list = species_list.size();
+		species_list.resize(count_species_list + 1);
 		species_list[count_species_list].master_s = s_hplus;
 		species_list[count_species_list].s = s[n];
 		species_list[count_species_list].coef = 0.0;
-		count_species_list++;
 		return (OK);
 	}
 /*
@@ -1724,12 +1624,13 @@ build_species_list(int n)
 			if (elt_list[j].elt->master->s->type != EX)
 				continue;
 			master_ptr = elt_list[j].elt->master;
+			size_t count_species_list = species_list.size();
+			species_list.resize(count_species_list + 1);
 			species_list[count_species_list].master_s =
 				elt_list[j].elt->master->s;
 			species_list[count_species_list].s = s[n];
 			species_list[count_species_list].coef = master_ptr->coef *
 				elt_list[j].coef;
-			count_species_list++;
 		}
 		return (OK);
 	}
@@ -1745,12 +1646,13 @@ build_species_list(int n)
 			if (elt_list[j].elt->master->s->type != SURF)
 				continue;
 			master_ptr = elt_list[j].elt->master;
+			size_t count_species_list = species_list.size();
+			species_list.resize(count_species_list + 1);
 			species_list[count_species_list].master_s =
 				elt_list[j].elt->master->s;
 			species_list[count_species_list].s = s[n];
 			species_list[count_species_list].coef = master_ptr->coef *
 				elt_list[j].coef;
-			count_species_list++;
 		}
 		return (OK);
 	}
@@ -1769,6 +1671,8 @@ build_species_list(int n)
 		{
 			master_ptr = elt_list[j].elt->master->s->primary;
 		}
+		size_t count_species_list = species_list.size();
+		species_list.resize(count_species_list + 1);
 		species_list[count_species_list].master_s = master_ptr->s;
 		species_list[count_species_list].s = s[n];
 /*
@@ -1776,7 +1680,6 @@ build_species_list(int n)
  */
 		species_list[count_species_list].coef = master_ptr->coef *
 			elt_list[j].coef;
-		count_species_list++;
 	}
 	return (OK);
 }
@@ -1796,7 +1699,7 @@ clear(void)
  */
 	solution_ptr = use.Get_solution_ptr();
 
-	for (i = 0; i < count_s; i++)
+	for (i = 0; i < (int)s.size(); i++)
 	{
 		s[i]->in = FALSE;
 	}
@@ -1813,7 +1716,7 @@ clear(void)
 	else
 	{
 		default_pe_x = "pe";
-		cxxChemRxn chem_rxn;
+		CReaction chem_rxn;
 		pe_x[default_pe_x] = chem_rxn;
 	}
 
@@ -1821,7 +1724,7 @@ clear(void)
  *   Clear master species solution-dependent data
  */
 	const char * pe_str = string_hsave("pe");
-	for (i = 0; i < count_master; i++)
+	for (i = 0; i < (int)master.size(); i++)
 	{
 		master[i]->in = FALSE;
 		master[i]->unknown = NULL;
@@ -1836,8 +1739,7 @@ clear(void)
 /*
  *   copy primary reaction to secondary reaction
  */
-		rxn_free(master[i]->rxn_secondary);
-		master[i]->rxn_secondary = rxn_dup(master[i]->rxn_primary);
+		master[i]->rxn_secondary = master[i]->rxn_primary;
 	}
 
 	if (state == INITIAL_SOLUTION)
@@ -1874,37 +1776,6 @@ clear(void)
  *   Free arrays used in model   
  */
 	free_model_allocs();
-#ifdef SKIP
-   // Bug-fix
-   // The standard implementation of clear() sets the unknown pointer of some of the
-   // masters to NULL. However, the function quick_setup presumes that a master pointer
-   // is valid when the masters total is larger than zero. This results in a crash
-   // when the unknown pointer is dereferenced. The same goes for the secondary master 
-   // species.
-   //
-   // Perhaps this should be part of the 'Clear master species solution-dependent data'-loop above?!
-   for ( int i = 0; i < count_master; i++ )
-   {
-      if (master[i]->s->type == SURF_PSI)
-         continue;
-
-      if ( master[i]->s == s_eminus ||
-            master[i]->s == s_hplus ||
-            master[i]->s == s_h2o   || 
-            master[i]->s == s_h2    || 
-            master[i]->s == s_o2 )
-               continue;
-
-      if (master[i]->total > 0 )
-      {
-         // Make sure masters total is set to zero when unknown pointer for master species is not set
-         if ( ( master[i]->s->secondary && !master[i]->s->secondary->unknown ) || !master[i]->unknown )
-         {
-            master[i]->total = 0.0;
-         }
-      }
-   }
-#endif   
 	return (OK);
 }
 /* ---------------------------------------------------------------------- */
@@ -1917,7 +1788,7 @@ convert_units(cxxSolution *solution_ptr)
  *   Uses totals.input conc to calculate totals.moles.
  */
 	LDBLE sum_solutes;
-	struct master *master_ptr;
+	class master *master_ptr;
 	std::string token;
 	if (!solution_ptr->Get_new_def() || !solution_ptr->Get_initial_data())
    {
@@ -1927,7 +1798,25 @@ convert_units(cxxSolution *solution_ptr)
 /*
  *   Convert units
  */
+#ifdef ORIGINAL
 	sum_solutes = exp(-solution_ptr->Get_ph() * LOG_10);
+#else
+	double g_h, g_oh;
+	compute_gfw("H", &g_h);
+	compute_gfw("OH", &g_oh);
+	if (density_iterations == 0)
+	{
+		sum_solutes = exp(-solution_ptr->Get_ph() * LOG_10) * g_h;
+		sum_solutes += exp((-14 + solution_ptr->Get_ph()) * LOG_10) * g_oh;
+	}
+	else
+	{
+		double soln_vol = calc_solution_volume();
+		sum_solutes = s_hplus->moles / soln_vol * g_h;
+		species* s_oh = s_search("OH-");
+		sum_solutes += s_oh->moles / soln_vol * g_oh;
+	}
+#endif
 	cxxISolution *initial_data_ptr = solution_ptr->Get_initial_data();
 	std::map<std::string, cxxISolutionComp >::iterator jit = initial_data_ptr->Get_comps().begin();
 	for ( ; jit != initial_data_ptr->Get_comps().end(); jit++)
@@ -1985,11 +1874,9 @@ convert_units(cxxSolution *solution_ptr)
 			}
 			else
 			{
-				char * temp_desc = string_duplicate(comp_ref.Get_description().c_str());
-				char *ptr = temp_desc;
-				copy_token(token, &ptr);
+				const char* cptr = comp_ref.Get_description().c_str();
+				copy_token(token, &cptr);
 				master_ptr = master_bsearch(token.c_str());
-				free_check_null(temp_desc);
 				if (master_ptr != NULL)
 				{
 					/* use gfw for element redox state */
@@ -2084,31 +1971,31 @@ convert_units(cxxSolution *solution_ptr)
 }
 
 /* ---------------------------------------------------------------------- */
-struct master ** Phreeqc::
-get_list_master_ptrs(char *ptr, struct master *master_ptr)
+std::vector<class master *> Phreeqc::
+get_list_master_ptrs(const char* cptr, class master *master_ptr)
 /* ---------------------------------------------------------------------- */
 {
 /*
- *   Input: ptr contains a list of one or more master species names
+ *   Input: cptr contains a list of one or more master species names
  *   Output: space is allocated and a list of master species pointers is
  *           returned.
  */
 	int j, l, count_list;
 	char token[MAX_LENGTH];
-	struct master **master_ptr_list;
-	struct master *master_ptr0;
+	std::vector<class master*> master_ptr_list;
+	class master *master_ptr0;
 /*
  *   Make list of master species pointers
  */
 	count_list = 0;
-	master_ptr_list = unknown_alloc_master();
+	//master_ptr_list = unknown_alloc_master();
 	master_ptr0 = master_ptr;
 	if (master_ptr0 == master_ptr->s->primary)
 	{
 /*
  *   First in list is primary species
  */
-		for (j = 0; j < count_master; j++)
+		for (j = 0; j < (int)master.size(); j++)
 		{
 			if (master[j] == master_ptr0)
 				break;
@@ -2117,9 +2004,9 @@ get_list_master_ptrs(char *ptr, struct master *master_ptr)
 /*
  *   Element has only one valence
  */
-		if (j >= count_master || master[j]->elt->primary != master_ptr0)
+		if (j >= (int)master.size() || master[j]->elt->primary != master_ptr0)
 		{
-			master_ptr_list[count_list++] = master_ptr0;
+			master_ptr_list.push_back(master_ptr0);
 /*
  *   Element has multiple valences
  */
@@ -2134,22 +2021,12 @@ get_list_master_ptrs(char *ptr, struct master *master_ptr)
 				error_msg(error_string, CONTINUE);
 				input_error++;
 			}
-			master_ptr_list[count_list++] = master_ptr0->s->secondary;
-			while (j < count_master && master[j]->elt->primary == master_ptr0)
+			master_ptr_list.push_back(master_ptr0->s->secondary);
+			while (j < (int)master.size() && master[j]->elt->primary == master_ptr0)
 			{
 				if (master[j]->s->primary == NULL)
 				{
-					master_ptr_list =
-						(struct master **) PHRQ_realloc((void *)
-														master_ptr_list,
-														(size_t) (count_list
-																  +
-																  2) *
-														sizeof(struct master
-															   *));
-					if (master_ptr_list == NULL)
-						malloc_error();
-					master_ptr_list[count_list++] = master[j];
+					master_ptr_list.push_back(master[j]);
 				}
 				j++;
 			}
@@ -2160,24 +2037,16 @@ get_list_master_ptrs(char *ptr, struct master *master_ptr)
 /*
  *   First in list is secondary species, Include all valences from input
  */
-		master_ptr_list[count_list++] = master_ptr0;
-		while (copy_token(token, &ptr, &l) != EMPTY)
+		master_ptr_list.push_back(master_ptr0);
+		while (copy_token(token, &cptr, &l) != EMPTY)
 		{
 			master_ptr = master_bsearch(token);
 			if (master_ptr != NULL)
 			{
-				master_ptr_list =
-					(struct master **) PHRQ_realloc((void *) master_ptr_list,
-													(size_t) (count_list +
-															  2) *
-													sizeof(struct master *));
-				if (master_ptr_list == NULL)
-					malloc_error();
-				master_ptr_list[count_list++] = master_ptr;
+				master_ptr_list.push_back(master_ptr);
 			}
 		}
 	}
-	master_ptr_list[count_list] = NULL;
 	return (master_ptr_list);
 }
 
@@ -2187,7 +2056,7 @@ inout(void)
 /* ---------------------------------------------------------------------- */
 {
 	int i;
-	struct rxn_token_temp *token_ptr;
+	class rxn_token_temp *token_ptr;
 /*
  *   Routine goes through trxn to determine if each master species is
  *   in this model.
@@ -2217,7 +2086,7 @@ inout(void)
 
 /* ---------------------------------------------------------------------- */
 int Phreeqc::
-is_special(struct species *l_spec)
+is_special(class species *l_spec)
 /* ---------------------------------------------------------------------- */
 {
 /*
@@ -2226,10 +2095,10 @@ is_special(struct species *l_spec)
  *           FALSE if not
  */
 	int special;
-	struct rxn_token *token_ptr;
+	class rxn_token *token_ptr;
 
 	special = TRUE;
-	for (token_ptr = l_spec->rxn_s->token + 1; token_ptr->s != NULL;
+	for (token_ptr = &l_spec->rxn_s.token[0] + 1; token_ptr->s != NULL;
 		 token_ptr++)
 	{
 		if (token_ptr->s != s_hplus &&
@@ -2244,7 +2113,7 @@ is_special(struct species *l_spec)
 
 /* ---------------------------------------------------------------------- */
 int Phreeqc::
-store_mb_unknowns(struct unknown *unknown_ptr, LDBLE * LDBLE_ptr, LDBLE coef,
+store_mb_unknowns(class unknown *unknown_ptr, LDBLE * LDBLE_ptr, LDBLE coef,
 				  LDBLE * gamma_ptr)
 /* ---------------------------------------------------------------------- */
 /*
@@ -2254,16 +2123,12 @@ store_mb_unknowns(struct unknown *unknown_ptr, LDBLE * LDBLE_ptr, LDBLE coef,
 {
 	if (equal(coef, 0.0, TOL) == TRUE)
 		return (OK);
-	if ((count_mb_unknowns + 1) >= max_mb_unknowns)
-	{
-		space((void **) ((void *) &mb_unknowns), count_mb_unknowns + 1,
-			  &max_mb_unknowns, sizeof(struct unknown_list));
-	}
+	size_t count_mb_unknowns = mb_unknowns.size();
+	mb_unknowns.resize(count_mb_unknowns + 1);
 	mb_unknowns[count_mb_unknowns].unknown = unknown_ptr;
 	mb_unknowns[count_mb_unknowns].source = LDBLE_ptr;
 	mb_unknowns[count_mb_unknowns].gamma_source = gamma_ptr;
 	mb_unknowns[count_mb_unknowns].coef = coef;
-	count_mb_unknowns++;
 	return (OK);
 }
 
@@ -2283,10 +2148,10 @@ mb_for_species_aq(int n)
  *        mb_unknowns.coef - coefficient of s[n] in equation or relation
  */
 	int i, j;
-	struct master *master_ptr;
-	struct unknown *unknown_ptr;
+	class master *master_ptr;
+	class unknown *unknown_ptr;
 
-	count_mb_unknowns = 0;
+	mb_unknowns.clear();
 /*
  *   e- does not appear in any mass balances
  */
@@ -2366,7 +2231,7 @@ mb_for_species_aq(int n)
 				cxxSurfaceCharge *charge_ptr = use.Get_surface_ptr()->Find_charge(x[i]->surface_charge);
 				unknown_ptr = x[i];
 				if (use.Get_surface_ptr()->Get_type() == cxxSurface::CD_MUSIC)
-					unknown_ptr = x[i + 2];
+					unknown_ptr = x[(size_t)i + 2];
 
 				store_mb_unknowns(unknown_ptr, s_diff_layer[n][charge_ptr->Get_name()].Get_g_moles_address(),
 								  s[n]->z, s_diff_layer[n][charge_ptr->Get_name()].Get_dg_g_moles_address());
@@ -2448,8 +2313,9 @@ mb_for_species_ex(int n)
  *        mb_unknowns.coef - coefficient of s[n] in equation or relation
  */
 	int i;
-	struct master *master_ptr;
-	count_mb_unknowns = 0;
+	class master *master_ptr;
+
+	mb_unknowns.clear();
 /*
  *   Master species for exchange do not appear in any mass balances
  */
@@ -2537,9 +2403,9 @@ mb_for_species_surf(int n)
  *        mb_unknowns.coef - coefficient of s[n] in equation or relation
  */
 	int i;
-	struct master *master_ptr;
+	class master *master_ptr;
 
-	count_mb_unknowns = 0;
+	mb_unknowns.clear();
 /*
  *   Include in charge balance, if diffuse_layer_x == FALSE
  */
@@ -2663,12 +2529,11 @@ reprep(void)
 /*
  *   Initialize s, master, and unknown pointers
  */
-	for (i = 0; i < count_master; i++)
+	for (i = 0; i < (int)master.size(); i++)
 	{
 		if (master[i]->in == FALSE)
 			continue;
-		rxn_free(master[i]->rxn_secondary);
-		master[i]->rxn_secondary = rxn_dup(master[i]->rxn_primary);
+		master[i]->rxn_secondary = master[i]->rxn_primary;
 	}
 	resetup_master();
 /*
@@ -2682,13 +2547,13 @@ reprep(void)
 /*
  *   Free arrays built in build_model
  */
-	s_x = (struct species **) free_check_null(s_x);
-	sum_mb1 = (struct list1 *) free_check_null(sum_mb1);
-	sum_mb2 = (struct list2 *) free_check_null(sum_mb2);
-	sum_jacob0 = (struct list0 *) free_check_null(sum_jacob0);
-	sum_jacob1 = (struct list1 *) free_check_null(sum_jacob1);
-	sum_jacob2 = (struct list2 *) free_check_null(sum_jacob2);
-	sum_delta = (struct list2 *) free_check_null(sum_delta);
+	s_x.clear();
+	sum_mb1.clear();
+	sum_mb2.clear();
+	sum_jacob0.clear();
+	sum_jacob1.clear();
+	sum_jacob2.clear();
+	sum_delta.clear(); 
 /*
  *   Build model again
  */
@@ -2710,15 +2575,16 @@ resetup_master(void)
  *       and special cases for alkalinity, carbon, and pH.
  */
 	int i, j;
-	struct master *master_ptr, *master_ptr0;
+	class master *master_ptr, *master_ptr0;
 
 	for (i = 0; i < count_unknowns; i++)
 	{
 		if (x[i]->type != MB)
 			continue;
 		master_ptr0 = x[i]->master[0];
-		for (j = 0; (master_ptr = x[i]->master[j]) != NULL; j++)
+		for (j = 0; j < x[i]->master.size(); j++)
 		{
+			master_ptr = x[i]->master[j];
 /*
  *   Set flags
  */
@@ -2726,8 +2592,7 @@ resetup_master(void)
 			{
 				if (master_ptr->s->primary == NULL)
 				{
-					rxn_free(master_ptr->rxn_secondary);
-					master_ptr->rxn_secondary = rxn_dup(master_ptr->s->rxn_s);
+					master_ptr->rxn_secondary = master_ptr->s->rxn_s;
 				}
 			}
 			else
@@ -2735,8 +2600,6 @@ resetup_master(void)
 				if (master_ptr0->s->primary == NULL)
 				{
 					rewrite_master_to_secondary(master_ptr, master_ptr0);
-					rxn_free(master_ptr->rxn_secondary);
-					master_ptr->rxn_secondary = rxn_alloc(count_trxn + 1);
 					trxn_copy(master_ptr->rxn_secondary);
 				}
 			}
@@ -2755,7 +2618,8 @@ write_mass_action_eqn_x(int stop)
  */
 	LDBLE coef_e;
 	int count, repeat;
-	int i, count_rxn_orig;
+	int i;
+	size_t count_rxn_orig;
 /*
  *   Rewrite any secondary master species flagged REWRITE
  *   Replace pe if necessary
@@ -2801,16 +2665,16 @@ write_mass_action_eqn_x(int stop)
 					rxn_find_coef(trxn.token[i].s->secondary->rxn_secondary,
 								  "e-");
 				trxn_add(trxn.token[i].s->secondary->rxn_secondary,
-						 trxn.token[i].coef, FALSE);
+						 trxn.token[i].coef, false);
 				if (equal(coef_e, 0.0, TOL) == FALSE)
 				{
-					std::map < std::string, cxxChemRxn >::iterator chemRxnIt = pe_x.find(trxn.token[i].s->secondary->pe_rxn);
+					std::map < std::string, CReaction >::iterator chemRxnIt = pe_x.find(trxn.token[i].s->secondary->pe_rxn);
 					if ( chemRxnIt == pe_x.end() )
 					{
-						cxxChemRxn &rxn_ref = pe_x[trxn.token[i].s->secondary->pe_rxn];
+						CReaction& rxn_ref = pe_x[trxn.token[i].s->secondary->pe_rxn];
 						trxn_add(rxn_ref, trxn.token[i].coef * coef_e, FALSE);
 						// Create temporary rxn object and add reactions together
-						cxxChemRxn rxn;
+						CReaction rxn;
 						trxn_add(rxn, trxn.token[i].coef * coef_e, FALSE);
 					}
 					else
@@ -2839,8 +2703,8 @@ add_potential_factor(void)
 	int i;
 	std::string token;
 	LDBLE sum_z;
-	struct master *master_ptr;
-	struct unknown *unknown_ptr;
+	class master *master_ptr;
+	class unknown *unknown_ptr;
 
 	if (use.Get_surface_ptr() == NULL)
 	{
@@ -2905,11 +2769,8 @@ add_potential_factor(void)
 /*
  *   Make sure there is space
  */
-	if (count_trxn + 1 >= max_trxn)
-	{
-		space((void **) ((void *) &(trxn.token)), count_trxn + 1, &max_trxn,
-			  sizeof(struct rxn_token_temp));
-	}
+	if (count_trxn + 1 > trxn.token.size())
+		trxn.token.resize(count_trxn + 1);
 /*
  *   Include psi in mass action equation
  */
@@ -2942,8 +2803,8 @@ add_cd_music_factors(int n)
  */
 	int i;
 	std::string token;
-	struct master *master_ptr;
-	struct unknown *unknown_ptr;
+	class master *master_ptr;
+	class unknown *unknown_ptr;
 	if (use.Get_surface_ptr() == NULL)
 	{
 		input_error++;
@@ -3002,11 +2863,8 @@ add_cd_music_factors(int n)
 	/*
 	 *   Make sure there is space
 	 */
-	if (count_trxn + 3 >= max_trxn)
-	{
-		space((void **) ((void *) &(trxn.token)), count_trxn + 3, &max_trxn,
-			  sizeof(struct rxn_token_temp));
-	}
+	if (count_trxn + 3 > trxn.token.size())
+		trxn.token.resize(count_trxn + 3);
 	/*
 	 *   Include psi in mass action equation
 	 */
@@ -3070,11 +2928,11 @@ add_surface_charge_balance(void)
  *   Include charge balance in list for mass-balance equations
  */
 	int i;
-	char *ptr;
+	const char* cptr;
 	std::string token;
 
-	struct master *master_ptr;
-	struct unknown *unknown_ptr;
+	class master *master_ptr;
+	class unknown *unknown_ptr;
 	if (use.Get_surface_ptr() == NULL)
 	{
 		input_error++;
@@ -3121,10 +2979,8 @@ add_surface_charge_balance(void)
 /*
  *   Include charge balance in list for mass-balance equations
  */
-	char * temp_name = string_duplicate(master_ptr->elt->name);
-	ptr = temp_name;
-	get_secondary_in_species(&ptr, 1.0);
-	free_check_null(temp_name);
+	cptr = master_ptr->elt->name;
+	get_secondary_in_species(&cptr, 1.0);
 
 	return (OK);
 }
@@ -3142,8 +2998,8 @@ add_cd_music_charge_balances(int n)
 	int i;
 	std::string token;
 
-	struct master *master_ptr;
-	struct unknown *unknown_ptr;
+	class master *master_ptr;
+	class unknown *unknown_ptr;
 	if (use.Get_surface_ptr() == NULL)
 	{
 		input_error++;
@@ -3184,10 +3040,8 @@ add_cd_music_charge_balances(int n)
 	 *   Include charge balance in list for mass-balance equations
 	 */
 	{
-		char * temp_name = string_duplicate( master_ptr->elt->name);
-		char *ptr = temp_name;
-		get_secondary_in_species(&ptr, s[n]->dz[0]);
-		free_check_null(temp_name);
+		const char* cptr = master_ptr->elt->name;
+		get_secondary_in_species(&cptr, s[n]->dz[0]);
 	}
 	/*
 	 *  Find potential unknown for plane 1
@@ -3199,10 +3053,8 @@ add_cd_music_charge_balances(int n)
 	 *   Include charge balance in list for mass-balance equations
 	 */
 	{
-		char * temp_name = string_duplicate( master_ptr->elt->name);
-		char *ptr = temp_name;
-		get_secondary_in_species(&ptr, s[n]->dz[1]);
-		free_check_null(temp_name);
+		const char* cptr = master_ptr->elt->name;
+		get_secondary_in_species(&cptr, s[n]->dz[1]);
 	}
 	/*
 	 *  Find potential unknown for plane 2
@@ -3214,10 +3066,8 @@ add_cd_music_charge_balances(int n)
 	 *   Include charge balance in list for mass-balance equations
 	 */
 	{
-		char * temp_name = string_duplicate(master_ptr->elt->name);
-		char *ptr = temp_name;
-		get_secondary_in_species(&ptr, s[n]->dz[2]);
-		free_check_null(temp_name);
+		const char* cptr = master_ptr->elt->name;
+		get_secondary_in_species(&cptr, s[n]->dz[2]);
 	}
 
 	return (OK);
@@ -3225,8 +3075,8 @@ add_cd_music_charge_balances(int n)
 
 /* ---------------------------------------------------------------------- */
 int Phreeqc::
-rewrite_master_to_secondary(struct master *master_ptr1,
-							struct master *master_ptr2)
+rewrite_master_to_secondary(class master *master_ptr1,
+							class master *master_ptr2)
 /* ---------------------------------------------------------------------- */
 {
 /*
@@ -3234,7 +3084,7 @@ rewrite_master_to_secondary(struct master *master_ptr1,
  *   Store result in rxn_secondary of master_ptr.
  */
 	LDBLE coef1, coef2;
-	struct master *master_ptr_p1, *master_ptr_p2;
+	class master *master_ptr_p1, *master_ptr_p2;
 /*
  *   Check that the two master species have the same primary master species
  */
@@ -3267,8 +3117,8 @@ rewrite_master_to_secondary(struct master *master_ptr1,
  *   Rewrite equation to secondary master species
  */
 	count_trxn = 0;
-	trxn_add(master_ptr1->rxn_primary, 1.0, FALSE);
-	trxn_add(master_ptr2->rxn_primary, -coef1 / coef2, TRUE);
+	trxn_add(master_ptr1->rxn_primary, 1.0, false);
+	trxn_add(master_ptr2->rxn_primary, -coef1 / coef2, true);
 	return (OK);
 }
 /* ---------------------------------------------------------------------- */
@@ -3279,8 +3129,8 @@ setup_exchange(void)
 /*
  *   Fill in data for exchanger in unknowns structures
  */
-	struct master *master_ptr;
-	struct master **master_ptr_list;
+	class master *master_ptr;
+	std::vector<class master*> master_ptr_list;
 
 	if (use.Get_exchange_ptr() == NULL)
 		return (OK);
@@ -3331,8 +3181,8 @@ setup_exchange(void)
 /*
  *   Set flags
  */
-				master_ptr_list = unknown_alloc_master();
-				master_ptr_list[0] = master_ptr;
+				master_ptr_list.clear();
+				master_ptr_list.push_back(master_ptr);
 				master_ptr->in = TRUE;
 /*
  *   Set unknown data
@@ -3409,7 +3259,7 @@ setup_ss_assemblage(void)
 		{
 			cxxSScomp *comp_ptr = &(ss_ptrs[j]->Get_ss_comps()[i]);
 			int l;
-			struct phase* phase_ptr = phase_bsearch(comp_ptr->Get_name().c_str(), &l, FALSE);
+			class phase* phase_ptr = phase_bsearch(comp_ptr->Get_name().c_str(), &l, FALSE);
 			x[count_unknowns]->type = SS_MOLES;
 			x[count_unknowns]->description = string_hsave(comp_ptr->Get_name().c_str());
 			x[count_unknowns]->moles = 0.0;
@@ -3447,8 +3297,8 @@ setup_surface(void)
 	/*
 	 *   Fill in data for surface assemblage in unknown structure
 	 */
-	struct master **master_ptr_list;
-	int mb_unknown_number;
+	std::vector<class master*> master_ptr_list;
+	size_t mb_unknown_number;
 
 	if (use.Get_surface_ptr() == NULL)
 		return (OK);
@@ -3462,8 +3312,8 @@ setup_surface(void)
 		cxxNameDouble::iterator jit;
 		for (jit = comp_ptr->Get_totals().begin(); jit != comp_ptr->Get_totals().end(); jit++)
 		{
-			struct element *elt_ptr = element_store(jit->first.c_str());
-			struct master *master_ptr = elt_ptr->master;
+			class element *elt_ptr = element_store(jit->first.c_str());
+			class master *master_ptr = elt_ptr->master;
 			if (master_ptr == NULL)
 			{
 				error_string = sformatf(
@@ -3489,8 +3339,8 @@ setup_surface(void)
 			/*
 			 *   Set flags
 			 */
-			master_ptr_list = unknown_alloc_master();
-			master_ptr_list[0] = master_ptr;
+			master_ptr_list.clear();
+			master_ptr_list.push_back(master_ptr);
 			master_ptr->in = TRUE;
 			/*
 			 *   Setup mass balance unknown
@@ -3513,7 +3363,7 @@ setup_surface(void)
 				 *   Setup surface-potential unknown
 				 */
 				std::string token = master_ptr->elt->name;
-				struct unknown *unknown_ptr = find_surface_charge_unknown(token, SURF_PSI);
+				class unknown *unknown_ptr = find_surface_charge_unknown(token, SURF_PSI);
 				if (unknown_ptr != NULL)
 				{
 					x[count_unknowns - 1]->potential_unknown = unknown_ptr;
@@ -3525,8 +3375,8 @@ setup_surface(void)
 					 */
 					replace("_CB", "_psi", token);
 					master_ptr = master_bsearch(token.c_str());
-					master_ptr_list = unknown_alloc_master();
-					master_ptr_list[0] = master_ptr;
+					master_ptr_list.clear();
+					master_ptr_list.push_back(master_ptr);
 					master_ptr->in = TRUE;
 					/*
 					 *   Find surface charge structure
@@ -3548,10 +3398,8 @@ setup_surface(void)
 					x[count_unknowns]->master = master_ptr_list;
 					x[count_unknowns]->master[0]->unknown = x[count_unknowns];
 					x[count_unknowns]->moles = 0.0;
-					x[count_unknowns - 1]->potential_unknown =
-						x[count_unknowns];
-					x[count_unknowns]->surface_comp =
-						x[count_unknowns - 1]->surface_comp;
+					x[count_unknowns - 1]->potential_unknown = x[count_unknowns];
+					x[count_unknowns]->surface_comp = x[count_unknowns - 1]->surface_comp;
 					count_unknowns++;
 				}
 			}
@@ -3568,7 +3416,7 @@ setup_surface(void)
 				{
 					std::string cb_suffix("_CB");
 					std::string psi_suffix("_psi");
-					struct unknown **unknown_target;
+					class unknown **unknown_target;
 					unknown_target = NULL;
 					int type = SURFACE_CB;
 					switch (plane)
@@ -3591,7 +3439,7 @@ setup_surface(void)
 						unknown_target = &(x[mb_unknown_number]->potential_unknown2);
 						break;
 					}
-					struct unknown *unknown_ptr = find_surface_charge_unknown(token, plane);
+					class unknown *unknown_ptr = find_surface_charge_unknown(token, plane);
 					if (unknown_ptr != NULL)
 					{
 						*unknown_target = unknown_ptr;
@@ -3603,8 +3451,8 @@ setup_surface(void)
 						 */
 						replace(cb_suffix.c_str(), psi_suffix.c_str(), token);
 						master_ptr = master_bsearch(token.c_str());
-						master_ptr_list = unknown_alloc_master();
-						master_ptr_list[0] = master_ptr;
+						master_ptr_list.clear();
+						master_ptr_list.push_back(master_ptr);
 						master_ptr->in = TRUE;
 						/*
 						 *   Find surface charge structure
@@ -3648,13 +3496,9 @@ setup_surface(void)
 					}
 				}
 				/* Add SURFACE unknown to a list for SURF_PSI */
-				struct unknown *unknown_ptr = find_surface_charge_unknown(token, SURF_PSI);
-				unknown_ptr->comp_unknowns = (struct unknown **) PHRQ_realloc(unknown_ptr->comp_unknowns,
-					(size_t) ((unknown_ptr->count_comp_unknowns + 1) * sizeof(struct unknown *)));
-				if (unknown_ptr->comp_unknowns == NULL)
-					malloc_error();
-				unknown_ptr->comp_unknowns[unknown_ptr->count_comp_unknowns++] =
-					x[mb_unknown_number];
+				class unknown *unknown_ptr = find_surface_charge_unknown(token, SURF_PSI);
+				unknown_ptr->comp_unknowns.push_back(x[mb_unknown_number]);
+
 			}
 		}
 	}
@@ -3787,7 +3631,7 @@ setup_surface(void)
 	return (OK);
 }
 /* ---------------------------------------------------------------------- */
-struct unknown * Phreeqc::
+class unknown * Phreeqc::
 find_surface_charge_unknown(std::string &str, int plane)
 /* ---------------------------------------------------------------------- */
 {
@@ -3825,21 +3669,21 @@ find_surface_charge_unknown(std::string &str, int plane)
 }
 /* ---------------------------------------------------------------------- */
 int Phreeqc::
-setup_master_rxn(struct master **master_ptr_list, const std::string &pe_rxn)
+setup_master_rxn(const std::vector<class master *> &master_ptr_list, const std::string &pe_rxn)
 /* ---------------------------------------------------------------------- */
 {
 /*
  *   Rewrites rxn_secondary for all redox states in list
  *   First, in = TRUE; others, in = REWRITE 
  */
-	int j;
-	struct master *master_ptr, *master_ptr0;
+	class master *master_ptr, *master_ptr0;
 /*
  *   Set master_ptr->in, master_ptr->rxn
  */
 	master_ptr0 = master_ptr_list[0];
-	for (j = 0; (master_ptr = master_ptr_list[j]) != NULL; j++)
+	for (size_t j = 0; j < master_ptr_list.size(); j++)
 	{
+		master_ptr = master_ptr_list[j];
 /*
  *   Check that data not already given
  */
@@ -3872,11 +3716,7 @@ setup_master_rxn(struct master **master_ptr_list, const std::string &pe_rxn)
 			master_ptr->in = TRUE;
 			if (master_ptr->s->primary == NULL)
 			{
-				rxn_free(master_ptr->rxn_secondary);
-				master_ptr->rxn_secondary = rxn_dup(master_ptr->s->rxn_s);
-/* debug
-                                trxn_print ();
- */
+				master_ptr->rxn_secondary = master_ptr->s->rxn_s;
 			}
 		}
 		else
@@ -3885,12 +3725,7 @@ setup_master_rxn(struct master **master_ptr_list, const std::string &pe_rxn)
 			if (master_ptr0->s->primary == NULL)
 			{
 				rewrite_master_to_secondary(master_ptr, master_ptr0);
-				rxn_free(master_ptr->rxn_secondary);
-				master_ptr->rxn_secondary = rxn_alloc(count_trxn + 1);
 				trxn_copy(master_ptr->rxn_secondary);
-/* debug
-					trxn_print ();
- */
 			}
 		}
 		master_ptr->pe_rxn = string_hsave(pe_rxn.c_str());
@@ -3899,7 +3734,7 @@ setup_master_rxn(struct master **master_ptr_list, const std::string &pe_rxn)
 }
 /* ---------------------------------------------------------------------- */
 LDBLE Phreeqc::
-calc_PR(std::vector<struct phase *> phase_ptrs, LDBLE P, LDBLE TK, LDBLE V_m)
+calc_PR(std::vector<class phase *> phase_ptrs, LDBLE P, LDBLE TK, LDBLE V_m)
 /* ---------------------------------------------------------------------- */
 /*  Calculate fugacity and fugacity coefficient for gas pressures if critical T and P
     are defined.
@@ -3933,7 +3768,7 @@ calc_PR(std::vector<struct phase *> phase_ptrs, LDBLE P, LDBLE TK, LDBLE V_m)
 	LDBLE r3[4], r3_12, rp, rp3, rq, rz, ri, ri1, one_3 = 0.33333333333333333;
 	LDBLE disct, vinit, v1, ddp, dp_dv, dp_dv2;
 	int it;
-	struct phase *phase_ptr, *phase_ptr1;
+	class phase *phase_ptr, *phase_ptr1;
 	cxxGasPhase * gas_phase_ptr = use.Get_gas_phase_ptr();
 	bool halved;
 	R_TK = R * TK;
@@ -4006,27 +3841,31 @@ calc_PR(std::vector<struct phase *> phase_ptrs, LDBLE P, LDBLE TK, LDBLE V_m)
 			{
 				if (!strcmp(phase_ptr1->name, "CO2(g)"))
 					a_aa *= 0.81; // Soreide and Whitson, 1992, FPE 77, 217
-				else if (!strcmp(phase_ptr1->name, "H2S(g)"))
+				else if (!strcmp(phase_ptr1->name, "H2S(g)") || !strcmp(phase_ptr1->name, "H2Sg(g)"))
 					a_aa *= 0.81;
-				else if (!strcmp(phase_ptr1->name, "CH4(g)"))
+				else if (!strcmp(phase_ptr1->name, "CH4(g)") || !strcmp(phase_ptr1->name, "Mtg(g)") || !strcmp(phase_ptr1->name, "Methane(g)"))
 					a_aa *= 0.51;
-				else if (!strcmp(phase_ptr->name, "Mtg(g)"))
+				else if (!strcmp(phase_ptr1->name, "N2(g)") || !strcmp(phase_ptr1->name, "Ntg(g)"))
 					a_aa *= 0.51;
-				else if (!strcmp(phase_ptr1->name, "N2(g)"))
+				else if (!strcmp(phase_ptr1->name, "Ethane(g)"))
 					a_aa *= 0.51;
+				else if (!strcmp(phase_ptr1->name, "Propane(g)"))
+					a_aa *= 0.45;
 			}
 			if (!strcmp(phase_ptr1->name, "H2O(g)"))
 			{
 				if (!strcmp(phase_ptr->name, "CO2(g)"))
 					a_aa *= 0.81;
-				else if (!strcmp(phase_ptr->name, "H2S(g)"))
+				else if (!strcmp(phase_ptr->name, "H2S(g)") || !strcmp(phase_ptr->name, "H2Sg(g)"))
 					a_aa *= 0.81;
-				else if (!strcmp(phase_ptr->name, "CH4(g)"))
+				else if (!strcmp(phase_ptr->name, "CH4(g)") || !strcmp(phase_ptr->name, "Mtg(g)") || !strcmp(phase_ptr->name, "Methane(g)"))
 					a_aa *= 0.51;
-				else if (!strcmp(phase_ptr->name, "Mtg(g)"))
+				else if (!strcmp(phase_ptr->name, "N2(g)") || !strcmp(phase_ptr->name, "Ntg(g)"))
 					a_aa *= 0.51;
-				else if (!strcmp(phase_ptr->name, "N2(g)"))
+				else if (!strcmp(phase_ptr->name, "Ethane(g)"))
 					a_aa *= 0.51;
+				else if (!strcmp(phase_ptr->name, "Propane(g)"))
+					a_aa *= 0.45;
 			}
 			a_aa_sum += phase_ptr->fraction_x * phase_ptr1->fraction_x * a_aa;
 			a_aa_sum2 += phase_ptr1->fraction_x * a_aa;
@@ -4155,17 +3994,17 @@ calc_PR(std::vector<struct phase *> phase_ptrs, LDBLE P, LDBLE TK, LDBLE V_m)
 		{
 			phi = B_r * (rz - 1) - log(rz - B) + A / (2.828427 * B) * (B_r - 2.0 * phase_ptr->pr_aa_sum2 / a_aa_sum) *
 				log((rz + 2.41421356 * B) / (rz - 0.41421356 * B));
-			phi = (phi > 4.44 ? 4.44 : (phi < -3 ? -3 : phi));
+			//phi = (phi > 4.44 ? 4.44 : (phi < -3 ? -3 : phi));
 			//if (phi > 4.44)
 			//	phi = 4.44;
 		}
 		else
-			phi = -3.0; // fugacity coefficient > 0.05
-		if (/*!strcmp(phase_ptr->name, "H2O(g)") && */phi < -3)
-		{
-			// avoid such phi...
-			phi = -3;
-		}
+			phi = -3.0; // fugacity coefficient = 0.05
+		//if (/*!strcmp(phase_ptr->name, "H2O(g)") && */phi < -3)
+		//{
+		////	 avoid such phi...
+		//	phi = -3;
+		//}
 		phase_ptr->pr_phi = exp(phi);
 		phase_ptr->pr_si_f = phi / LOG_10;
 		// for initial equilibrations, adapt log_k of the gas phase...
@@ -4225,7 +4064,7 @@ setup_pure_phases(void)
 	{
 		cxxPPassemblageComp * comp_ptr = &(it->second);
 		int j;
-		struct phase * phase_ptr = phase_bsearch(it->first.c_str(), &j, FALSE);
+		class phase * phase_ptr = phase_bsearch(it->first.c_str(), &j, FALSE);
 		assert(phase_ptr);
 		x[count_unknowns]->type = PP;
 		x[count_unknowns]->description = string_hsave(comp_ptr->Get_name().c_str());
@@ -4252,7 +4091,7 @@ adjust_setup_pure_phases(void)
 /* ---------------------------------------------------------------------- */
 {
 	int i;
-	struct phase *phase_ptr;
+	class phase *phase_ptr;
 	LDBLE si_org, p, t;
 /*
  *   Fills in data for pure_phase assemglage in unknown structure
@@ -4265,7 +4104,7 @@ adjust_setup_pure_phases(void)
  */
 	for (i = 0; i < count_unknowns; i++)
 	{
-		std::vector<struct phase *> phase_ptrs;
+		std::vector<class phase *> phase_ptrs;
 		if (x[i]->type == PP)
 		{
 			phase_ptr = x[i]->phase;
@@ -4298,12 +4137,12 @@ setup_solution(void)
 /*
  *   Fills in data in unknown structure for the solution
  */
-	struct master *master_ptr;
+	class master *master_ptr;
 	cxxSolution *solution_ptr;
-	char *ptr;
+	const char* cptr;
 	std::string token;
-	struct master_isotope *master_isotope_ptr;
-	struct phase *phase_ptr;
+	class master_isotope *master_isotope_ptr;
+	class phase *phase_ptr;
 
 	solution_ptr = use.Get_solution_ptr();
 	count_unknowns = 0;
@@ -4339,9 +4178,8 @@ setup_solution(void)
 			comp_it = solution_ptr->Get_initial_data()->Get_comps().find(it->first.c_str());
 			comp_ptr = &(comp_it->second);
 		}
-		char * temp_desc = string_duplicate(it->first.c_str());
-		ptr = temp_desc;
-		copy_token(token, &ptr);
+		cptr = it->first.c_str();
+		copy_token(token, &cptr);
 		master_ptr = master_bsearch(token.c_str());
 /*
  *   Check that total not <= zero
@@ -4350,7 +4188,6 @@ setup_solution(void)
 		{
 			if (strcmp(token.c_str(), "H(1)") != 0 && strcmp(token.c_str(), "E") != 0)
 			{
-				free_check_null(temp_desc);
 				continue;
 			}
 		}
@@ -4364,7 +4201,6 @@ setup_solution(void)
 					"Master species not in database for %s, skipping element.",
 					it->first.c_str());
 			warning_msg(error_string);
-			free_check_null(temp_desc);
 			continue;
 		}
 		if (master_ptr->type != AQ)
@@ -4374,13 +4210,12 @@ setup_solution(void)
 					"Only aqueous concentrations are allowed in solution data, ignoring %s.",
 					it->first.c_str());
 			warning_msg(error_string);
-			free_check_null(temp_desc);
 			continue;
 		}
 /*
  *   Store list of master species pointers, set master[i].in and master[i].rxn for list
  */
-		x[count_unknowns]->master = get_list_master_ptrs(ptr, master_ptr);
+		x[count_unknowns]->master = get_list_master_ptrs(cptr, master_ptr);
 		if (comp_ptr)
 		{
 			setup_master_rxn(x[count_unknowns]->master, comp_ptr->Get_pe_reaction());
@@ -4395,7 +4230,7 @@ setup_solution(void)
  */
 		x[count_unknowns]->type = MB;
 		x[count_unknowns]->description = string_hsave(it->first.c_str());
-		for (int j = 0; x[count_unknowns]->master[j] != NULL; j++)
+		for (size_t j = 0; j < x[count_unknowns]->master.size(); j++)
 		{
 			x[count_unknowns]->master[j]->unknown = x[count_unknowns];
 		}
@@ -4403,10 +4238,8 @@ setup_solution(void)
 /*
  *   Set pointers
  */
-		free_check_null(temp_desc);
-		temp_desc = string_duplicate(it->first.c_str());
-		ptr = temp_desc;
-		copy_token(token, &ptr);
+		cptr = it->first.c_str();
+		copy_token(token, &cptr);
 		Utilities::str_tolower(token);
 		if (strstr(token.c_str(), "alk") != NULL)
 		{
@@ -4457,15 +4290,13 @@ setup_solution(void)
 				input_error++;
 			}
 		}
-		free_check_null(temp_desc);
 /*
  *   Charge balance unknown
  */
 		if (comp_ptr && comp_ptr->Get_equation_name().size() > 0)
 		{
-			char * temp_eq_name = string_duplicate(comp_ptr->Get_equation_name().c_str());
-			ptr = temp_eq_name;
-			copy_token(token, &ptr);
+			cptr = comp_ptr->Get_equation_name().c_str();
+			copy_token(token, &cptr);
 			Utilities::str_tolower(token);
 			if (strstr(token.c_str(), "charge") != NULL)
 			{
@@ -4510,7 +4341,6 @@ setup_solution(void)
 					solution_phase_boundary_unknown = x[count_unknowns];
 				}
 			}
-			free_check_null(temp_eq_name);
 		}
 		count_unknowns++;
 	}
@@ -4587,8 +4417,7 @@ setup_solution(void)
 	ah2o_unknown->description = string_hsave("A(H2O)");
 	ah2o_unknown->type = AH2O;
 	ah2o_unknown->number = count_unknowns;
-	ah2o_unknown->master = unknown_alloc_master();
-	ah2o_unknown->master[0] = master_bsearch("O");
+	ah2o_unknown->master.push_back(master_bsearch("O"));
 	ah2o_unknown->master[0]->unknown = ah2o_unknown;
 	ah2o_unknown->moles = 0.0;
 	count_unknowns++;
@@ -4604,8 +4433,7 @@ setup_solution(void)
 		ph_unknown->type = CB;
 		ph_unknown->moles = solution_ptr->Get_cb();
 		ph_unknown->number = count_unknowns;
-		ph_unknown->master = unknown_alloc_master();
-		ph_unknown->master[0] = s_hplus->primary;
+		ph_unknown->master.push_back(s_hplus->primary);
 		ph_unknown->master[0]->unknown = ph_unknown;
 		charge_balance_unknown = ph_unknown;
 		count_unknowns++;
@@ -4623,8 +4451,7 @@ setup_solution(void)
 		mass_hydrogen_unknown->moles = solution_ptr->total_h;
 #endif
 		mass_hydrogen_unknown->number = count_unknowns;
-		mass_hydrogen_unknown->master = unknown_alloc_master();
-		mass_hydrogen_unknown->master[0] = s_eminus->primary;
+		mass_hydrogen_unknown->master.push_back(s_eminus->primary);
 		mass_hydrogen_unknown->master[0]->unknown = mass_hydrogen_unknown;
 		count_unknowns++;
 /*
@@ -4635,8 +4462,7 @@ setup_solution(void)
 		mass_oxygen_unknown->type = MH2O;
 		mass_oxygen_unknown->moles = solution_ptr->Get_total_o();
 		mass_oxygen_unknown->number = count_unknowns;
-		mass_oxygen_unknown->master = unknown_alloc_master();
-		mass_oxygen_unknown->master[0] = s_h2o->primary;
+		mass_oxygen_unknown->master.push_back(s_h2o->primary);
 		count_unknowns++;
 	}
 /*
@@ -4669,12 +4495,12 @@ adjust_setup_solution(void)
  *   Fills in data in unknown structure for the solution
  */
 	int i;
-	struct phase *phase_ptr;
+	class phase *phase_ptr;
 	LDBLE p, t;
 
 	for (i = 0; i < count_unknowns; i++)
 	{
-		std::vector<struct phase *> phase_ptrs;
+		std::vector<class phase *> phase_ptrs;
 		if (x[i]->type == SOLUTION_PHASE_BOUNDARY)
 		{
 			x[count_unknowns]->type = SOLUTION_PHASE_BOUNDARY;
@@ -4698,28 +4524,6 @@ adjust_setup_solution(void)
 	return (OK);
 
 }
-/* ---------------------------------------------------------------------- */
-struct master ** Phreeqc::
-unknown_alloc_master(void)
-/* ---------------------------------------------------------------------- */
-{
-/*
- *   Allocates space for a list of 2 master pointers
- */
-	struct master **master_ptr;
-
-	master_ptr = (struct master **) PHRQ_malloc(2 * sizeof(struct master *));
-	if (master_ptr == NULL)
-	{
-		malloc_error();
-	}
-	else
-	{
-		master_ptr[0] = NULL;
-		master_ptr[1] = NULL;
-	}
-	return (master_ptr);
-}
 
 /* ---------------------------------------------------------------------- */
 int Phreeqc::
@@ -4800,8 +4604,8 @@ setup_unknowns(void)
 		}
 		else
 		{
-			max_unknowns +=	(int) (use.Get_surface_ptr()->Get_surface_comps().size() +
-				4 * (int) use.Get_surface_ptr()->Get_surface_charges().size());
+			max_unknowns +=	(int)(use.Get_surface_ptr()->Get_surface_comps().size() +
+				4 * use.Get_surface_ptr()->Get_surface_charges().size());
 		}
 	}
 /*
@@ -4837,18 +4641,16 @@ setup_unknowns(void)
 	max_unknowns++;
 	if (pitzer_model == TRUE || sit_model == TRUE)
 	{
-		max_unknowns += count_s;
+		max_unknowns += (int)s.size();
 	}
 
 /*
  *   Allocate space for pointer array and structures
  */
-
-	space((void **) ((void *) &x), INIT, &max_unknowns,
-		  sizeof(struct unknown *));
+	x.resize(max_unknowns);
 	for (i = 0; i < max_unknowns; i++)
 	{
-		x[i] = (struct unknown *) unknown_alloc();
+		x[i] = (class unknown *) unknown_alloc();
 		x[i]->number = i;
 	}
 	return (OK);
@@ -4863,10 +4665,10 @@ store_dn(int k, LDBLE * source, int row, LDBLE coef_in, LDBLE * gamma_source)
  *   Stores the terms for d moles of species k in solution into row, multiplied
  *   by coef_in
  */
-	int col;
+	size_t col;
 	LDBLE coef;
-	struct rxn_token *rxn_ptr;
-	struct master *master_ptr;
+	class rxn_token *rxn_ptr;
+	class master *master_ptr;
 
 	if (equal(coef_in, 0.0, TOL) == TRUE)
 	{
@@ -4875,19 +4677,19 @@ store_dn(int k, LDBLE * source, int row, LDBLE coef_in, LDBLE * gamma_source)
 /*   Gamma term for d molality of species */
 /*   Note dg includes molality as a factor */
 
-	row = row * (count_unknowns + 1);
+	row = row * ((int)count_unknowns + 1);
 	if (s[k]->type != SURF && s[k] != s_h2o)
 	{
 		if (debug_prep == TRUE)
 		{
-			output_msg(sformatf( "\t\t%-24s%10.3f\t%d\t%d\n",
+			output_msg(sformatf( "\t\t%-24s%10.3f\t%d\t%d",
 					   "Activity coefficient", (double) (-1.0 * coef_in),
 					   row / (count_unknowns + 1), mu_unknown->number));
 		}
 		/* mu term */
 		if (gamma_source != NULL)
 		{
-			store_jacob(gamma_source, &array[row + mu_unknown->number],
+			store_jacob(gamma_source, &my_array[(size_t)row + (size_t)mu_unknown->number],
 						-1.0 * coef_in);
 		}
 	}
@@ -4898,17 +4700,17 @@ store_dn(int k, LDBLE * source, int row, LDBLE coef_in, LDBLE * gamma_source)
 	{
 		if (debug_prep == TRUE)
 		{
-			output_msg(sformatf( "\t\t%-24s%10.3f\t%d\t%d\n",
+			output_msg(sformatf( "\t\t%-24s%10.3f\t%d\t%d",
 					   mass_oxygen_unknown->master[0]->s->name,
 					   (double) coef_in, row / (count_unknowns + 1),
 					   mass_oxygen_unknown->number));
 		}
-		store_jacob(source, &(array[row + mass_oxygen_unknown->number]),
+		store_jacob(source, &(my_array[(size_t)row + (size_t)mass_oxygen_unknown->number]),
 					coef_in);
 	}
 	if (s[k] == s_h2o)
 		return (OK);
-	for (rxn_ptr = s[k]->rxn_x->token + 1; rxn_ptr->s != NULL; rxn_ptr++)
+	for (rxn_ptr = &s[k]->rxn_x.token[0] + 1; rxn_ptr->s != NULL; rxn_ptr++)
 	{
 		if (rxn_ptr->s->secondary != NULL
 			&& rxn_ptr->s->secondary->in == TRUE)
@@ -4919,21 +4721,21 @@ store_dn(int k, LDBLE * source, int row, LDBLE coef_in, LDBLE * gamma_source)
 		{
 			master_ptr = rxn_ptr->s->primary;
 		}
-		if (debug_prep == TRUE)
-		{
-			output_msg(sformatf( "\t\t%s\n", master_ptr->s->name));
-		}
+		//if (debug_prep == TRUE)
+		//{
+		//	output_msg(sformatf( "\t\t%s\n", master_ptr->s->name));
+		//}
 		if (master_ptr == NULL ||master_ptr->unknown == NULL)
 			continue;
 		col = master_ptr->unknown->number;
 		coef = coef_in * rxn_ptr->coef;
-		store_jacob(source, &(array[row + col]), coef);
 		if (debug_prep == TRUE)
 		{
-			output_msg(sformatf( "\t\t%-24s%10.3f\t%d\t%d\n",
+			output_msg(sformatf( "\t\t%-24s%10.3f\t%d\t%d",
 					   master_ptr->s->name, (double) coef,
 					   row / (count_unknowns + 1), col));
 		}
+		store_jacob(source, &(my_array[(size_t)row + (size_t)col]), coef);
 	}
 	return (OK);
 }
@@ -4950,34 +4752,26 @@ store_jacob(LDBLE * source, LDBLE * target, LDBLE coef)
  */
 	if (equal(coef, 1.0, TOL) == TRUE)
 	{
+		size_t count_sum_jacob1 = sum_jacob1.size();
+		sum_jacob1.resize(count_sum_jacob1 + 1);
 		if (debug_prep == TRUE)
 		{
-			output_msg(sformatf( "\t\tjacob1 %d\n", count_sum_jacob1));
+			output_msg(sformatf( "\tjacob1 %d\n", (int)count_sum_jacob1));
 		}
 		sum_jacob1[count_sum_jacob1].source = source;
-		sum_jacob1[count_sum_jacob1++].target = target;
-		/*    Check space */
-		if (count_sum_jacob1 >= max_sum_jacob1)
-		{
-			space((void **) ((void *) &sum_jacob1), count_sum_jacob1,
-				  &max_sum_jacob1, sizeof(struct list1));
-		}
+		sum_jacob1[count_sum_jacob1].target = target;
 	}
 	else
 	{
+		size_t count_sum_jacob2 = sum_jacob2.size();
+		sum_jacob2.resize(count_sum_jacob2 + 1);
 		if (debug_prep == TRUE)
 		{
-			output_msg(sformatf( "\t\tjacob2 %d\n", count_sum_jacob2));
+			output_msg(sformatf("\tjacob2 %d\n", count_sum_jacob2));
 		}
 		sum_jacob2[count_sum_jacob2].source = source;
 		sum_jacob2[count_sum_jacob2].target = target;
-		sum_jacob2[count_sum_jacob2++].coef = coef;
-		/*    Check space */
-		if (count_sum_jacob2 >= max_sum_jacob2)
-		{
-			space((void **) ((void *) &sum_jacob2), count_sum_jacob2,
-				  &max_sum_jacob2, sizeof(struct list2));
-		}
+		sum_jacob2[count_sum_jacob2].coef = coef;
 	}
 	return (OK);
 }
@@ -4990,15 +4784,11 @@ store_jacob0(int row, int column, LDBLE coef)
 /*
  *   Stores in list a constant coef which will be added into jacobian array
  */
+	size_t count_sum_jacob0 = sum_jacob0.size();
+	sum_jacob0.resize(count_sum_jacob0 + 1);
 	sum_jacob0[count_sum_jacob0].target =
-		&(array[row * (count_unknowns + 1) + column]);
-	sum_jacob0[count_sum_jacob0++].coef = coef;
-	/*    Check space */
-	if (count_sum_jacob0 >= max_sum_jacob0)
-	{
-		space((void **) ((void *) &sum_jacob0), count_sum_jacob0,
-			  &max_sum_jacob0, sizeof(struct list0));
-	}
+		&(my_array[(size_t)row * (count_unknowns + 1) + (size_t)column]);
+	sum_jacob0[count_sum_jacob0].coef = coef;
 	return (OK);
 }
 
@@ -5014,25 +4804,18 @@ store_mb(LDBLE * source, LDBLE * target, LDBLE coef)
  */
 	if (equal(coef, 1.0, TOL) == TRUE)
 	{
+		size_t count_sum_mb1 = sum_mb1.size();
+		sum_mb1.resize(count_sum_mb1 + 1);
 		sum_mb1[count_sum_mb1].source = source;
-		sum_mb1[count_sum_mb1++].target = target;
-		if (count_sum_mb1 >= max_sum_mb1)
-		{
-			space((void **) ((void *) &sum_mb1),
-				  count_sum_mb1 + count_trxn + 4, &max_sum_mb1,
-				  sizeof(struct list1));
-		}
+		sum_mb1[count_sum_mb1].target = target;
 	}
 	else
 	{
+		size_t count_sum_mb2 = sum_mb2.size();
+		sum_mb2.resize(count_sum_mb2 + 1);
 		sum_mb2[count_sum_mb2].source = source;
 		sum_mb2[count_sum_mb2].coef = coef;
-		sum_mb2[count_sum_mb2++].target = target;
-		if (count_sum_mb2 >= max_sum_mb2)
-		{
-			space((void **) ((void *) &sum_mb2), count_sum_mb2,
-				  &max_sum_mb2, sizeof(struct list2));
-		}
+		sum_mb2[count_sum_mb2].target = target;
 	}
 	return (OK);
 }
@@ -5048,15 +4831,11 @@ store_sum_deltas(LDBLE * source, LDBLE * target, LDBLE coef)
  *   in x[i]->delta. These may be multiplied by a factor under some
  *   situations where the entire calculated step is not taken
  */
+	size_t count_sum_delta = sum_delta.size();
+	sum_delta.resize(count_sum_delta + 1);
 	sum_delta[count_sum_delta].source = source;
 	sum_delta[count_sum_delta].target = target;
-	sum_delta[count_sum_delta++].coef = coef;
-	/*    Check space */
-	if (count_sum_delta >= max_sum_delta)
-	{
-		space((void **) ((void *) &sum_delta), count_sum_delta,
-			  &max_sum_delta, sizeof(struct list2));
-	}
+	sum_delta[count_sum_delta].coef = coef;
 	return (OK);
 }
 
@@ -5069,11 +4848,11 @@ switch_bases(void)
  *   Check if activity of first master species is predominant among activities of
  *   secondary master species included in mass balance.
  */
-	int i, j;
+	int i;
 	int first;
 	int return_value;
 	LDBLE la, la1;
-	struct master *master_ptr;
+	class master *master_ptr;
 
 	return_value = FALSE;
 	for (i = 0; i < count_unknowns; i++)
@@ -5084,18 +4863,18 @@ switch_bases(void)
 			break;
 		first = 0;
 		la = x[i]->master[0]->s->la;
-		for (j = 1; x[i]->master[j] != NULL; j++)
+		for (size_t j = 1; j < x[i]->master.size(); j++)
 		{
 			la1 = x[i]->master[j]->s->lm + x[i]->master[j]->s->lg;
 			if (first == 0 && la1 > la + 10.)
 			{
 				la = la1;
-				first = j;
+				first = (int)j;
 			}
 			else if (first != 0 && la1 > la)
 			{
 				la = la1;
-				first = j;
+				first = (int)j;
 			}
 		}
 		if (first != 0)
@@ -5129,17 +4908,17 @@ tidy_redox(void)
  *   
  */
 	std::string token, tok1, tok2;
-	struct master *master_ptr1, *master_ptr2;
+	class master *master_ptr1, *master_ptr2;
 /*
  *   Keep valences of oxygen and hydrogen in model, if not already in
  */
-	for (int i = 0; i < count_master; i++)
+	for (int i = 0; i < (int)master.size(); i++)
 	{
 		if (master[i]->primary == TRUE &&
 			(master[i]->s == s_hplus || master[i]->s == s_h2o))
 		{
 			int j = i + 1;
-			while (j < count_master && master[j]->elt->primary == master[i])
+			while (j < (int)master.size() && master[j]->elt->primary == master[i])
 			{
 				if (master[j]->in == FALSE && master[j]->s != master[i]->s)
 				{
@@ -5153,12 +4932,12 @@ tidy_redox(void)
 /*
  *   Writes equations for e- for each redox couple used in solution n
  */
-	std::map<std::string, cxxChemRxn>::iterator it;
+	std::map < std::string, CReaction >::iterator it;
 	for (it = pe_x.begin(); it != pe_x.end(); it++)
 	{
 		if (strcmp_nocase(it->first.c_str(), "pe") == 0)
 		{
-			cxxChemRxn temp_rxn(s_eminus->rxn);
+			CReaction temp_rxn(s_eminus->rxn);
 			it->second = temp_rxn;
 		}
 		else
@@ -5199,16 +4978,15 @@ tidy_redox(void)
 						"Analytical data missing for redox couple, %s\n\t Using pe instead.",
 						it->first.c_str());
 				warning_msg(error_string);
-				cxxChemRxn temp_rxn(s_eminus->rxn);
+				CReaction temp_rxn(s_eminus->rxn);
 				it->second = temp_rxn;
 			}
 			else
 			{
-				struct reaction *rxn = rxn_alloc(count_trxn + 1);
+				CReaction rxn(count_trxn + 1);
 				trxn_copy(rxn);
-				cxxChemRxn temp_rxn(rxn);
+				CReaction temp_rxn(rxn);
 				it->second = temp_rxn;
-				rxn_free(rxn);
 			}
 		}
 	}
@@ -5228,16 +5006,15 @@ tidy_redox(void)
 			error_string = sformatf( "Using pe instead of %s.",
 					it->first.c_str());
 			warning_msg(error_string);
-			cxxChemRxn temp_rxn(s_eminus->rxn);
+			CReaction temp_rxn(s_eminus->rxn);
 			it->second = temp_rxn;
 		}
 		else
 		{
-			struct reaction *rxn = rxn_alloc(count_trxn + 1);
+			CReaction rxn(count_trxn + 1);
 			trxn_copy(rxn);
-			cxxChemRxn temp_rxn(rxn);
+			CReaction temp_rxn(rxn);
 			it->second = temp_rxn;
-			rxn_free(rxn);
 		}
 	}
 
@@ -5249,9 +5026,9 @@ write_mb_eqn_x(void)
 /* ---------------------------------------------------------------------- */
 {
 	int count, repeat;
-	int i, count_rxn_orig;
-	int j, k;
-	struct master *master_ptr;
+	int i;
+	size_t count_rxn_orig;
+	class master *master_ptr;
 /*
  *   Rewrite any secondary master species flagged REWRITE
  *   Don`t add in any pe reactions
@@ -5285,7 +5062,7 @@ write_mb_eqn_x(void)
 			{
 				repeat = TRUE;
 				trxn_add(trxn.token[i].s->secondary->rxn_secondary,
-						 trxn.token[i].coef, FALSE);
+						 trxn.token[i].coef, false);
 			}
 		}
 		trxn_combine();
@@ -5295,14 +5072,12 @@ write_mb_eqn_x(void)
  */
 	count_elts = 0;
 	paren_count = 0;
-	for (i = 1; i < count_trxn; i++)
+	for (size_t i = 1; i < count_trxn; i++)
 	{
-		j = count_elts;
-		char * temp_name = string_duplicate(trxn.token[i].s->name);
-		char * ptr = temp_name;
-		get_elts_in_species(&ptr, trxn.token[i].coef);
-		free_check_null(temp_name);
-		for (k = j; k < count_elts; k++)
+		size_t j = count_elts;
+		const char* cptr = trxn.token[i].s->name;
+		get_elts_in_species(&cptr, trxn.token[i].coef);
+		for (size_t k = j; k < count_elts; k++)
 		{
 			if (trxn.token[i].s->secondary != NULL)
 			{
@@ -5320,25 +5095,16 @@ write_mb_eqn_x(void)
 		}
 		if (trxn.token[i].s->secondary == NULL)
 		{
-			char * temp_name = string_duplicate(trxn.token[i].s->primary->elt->name);
-			char *ptr = temp_name;
-			get_secondary_in_species(&ptr, trxn.token[i].coef);
-			free_check_null(temp_name);
+			const char* cptr = trxn.token[i].s->primary->elt->name;
+			get_secondary_in_species(&cptr, trxn.token[i].coef);
 		}
 		else
 		{
-			char * temp_name = string_duplicate(trxn.token[i].s->secondary->elt->name);
-			ptr = temp_name;
-			get_secondary_in_species(&ptr, trxn.token[i].coef);
-			free_check_null(temp_name);
+			cptr = trxn.token[i].s->secondary->elt->name;
+			get_secondary_in_species(&cptr, trxn.token[i].coef);
 		}
 	}
-	if (count_elts > 0)
-	{
-		qsort(elt_list, (size_t) count_elts,
-			  (size_t) sizeof(struct elt_list), elt_list_compare);
-		elt_list_combine();
-	}
+	elt_list_combine();
 	return (OK);
 }
 
@@ -5356,7 +5122,7 @@ write_mb_for_species_list(int n)
  *   Start with secondary reaction
  */
 	count_trxn = 0;
-	trxn_add(s[n]->rxn_s, 1.0, FALSE);
+	trxn_add(s[n]->rxn_s, 1.0, false);
 /*
  *   Copy to elt_list
  */
@@ -5366,47 +5132,36 @@ write_mb_for_species_list(int n)
 	{
 		if (trxn.token[i].s->secondary == NULL)
 		{
-			char * temp_name = string_duplicate(trxn.token[i].s->primary->elt->name);
-			char * ptr = temp_name;
-			get_secondary_in_species(&ptr, trxn.token[i].coef);
-			free_check_null(temp_name);
+			const char* cptr = trxn.token[i].s->primary->elt->name;
+			get_secondary_in_species(&cptr, trxn.token[i].coef);
 		}
 		else
 		{
-			char * temp_name = string_duplicate(trxn.token[i].s->secondary->elt->name);
-			char * ptr = temp_name;
-			if (get_secondary_in_species(&ptr, trxn.token[i].coef) == ERROR)
+			const char* cptr = trxn.token[i].s->secondary->elt->name;
+			if (get_secondary_in_species(&cptr, trxn.token[i].coef) == ERROR)
 			{
 				input_error++;
 				error_string = sformatf( "Error parsing %s.", trxn.token[i].s->secondary->elt->name);
 				error_msg(error_string, CONTINUE);
 			}
-			free_check_null(temp_name);
 		}
 	}
 	for (i = 0; i < count_elts; i++)
 	{
 		if (strcmp(elt_list[i].elt->name, "O(-2)") == 0)
 		{
-			if (count_elts >= max_elts)
+			if (count_elts >= (int)elt_list.size())
 			{
-				space((void **) ((void *) &elt_list), count_elts, &max_elts,
-					  sizeof(struct elt_list));
+				elt_list.resize(count_elts + 1);
 			}
 			elt_list[count_elts].elt = element_h_one;
 			elt_list[count_elts].coef = elt_list[i].coef * 2;
 			count_elts++;
 		}
 	}
-	if (count_elts > 0)
-	{
-		qsort(elt_list, (size_t) count_elts,
-			  (size_t) sizeof(struct elt_list), elt_list_compare);
-		elt_list_combine();
-	}
-	s[n]->next_sys_total =
-		(struct elt_list *) free_check_null(s[n]->next_sys_total);
-	s[n]->next_sys_total = elt_list_save();
+	elt_list_combine();
+	s[n]->next_sys_total.clear();
+	s[n]->next_sys_total = elt_list_vsave();
 	return (OK);
 }
 
@@ -5424,7 +5179,7 @@ write_phase_sys_total(int n)
  *   Start with secondary reaction
  */
 	count_trxn = 0;
-	trxn_add_phase(phases[n]->rxn_s, 1.0, FALSE);
+	trxn_add_phase(phases[n]->rxn_s, 1.0, false);
 /*
  *   Copy to elt_list
  */
@@ -5434,85 +5189,33 @@ write_phase_sys_total(int n)
 	{
 		if (trxn.token[i].s->secondary == NULL)
 		{
-			char * temp_name = string_duplicate(trxn.token[i].s->primary->elt->name);
-			char *ptr = temp_name;
-			get_secondary_in_species(&ptr, trxn.token[i].coef);
-			free_check_null(temp_name);
+			const char* cptr = trxn.token[i].s->primary->elt->name;
+			get_secondary_in_species(&cptr, trxn.token[i].coef);
 		}
 		else
 		{
-			char * temp_name = string_duplicate(trxn.token[i].s->secondary->elt->name);
-			char *ptr = temp_name;
-			get_secondary_in_species(&ptr, trxn.token[i].coef);
-			free_check_null(temp_name);
+			const char* cptr = trxn.token[i].s->secondary->elt->name;
+			get_secondary_in_species(&cptr, trxn.token[i].coef);
 		}
 	}
 	for (i = 0; i < count_elts; i++)
 	{
 		if (strcmp(elt_list[i].elt->name, "O(-2)") == 0)
 		{
-			if (count_elts >= max_elts)
+			if (count_elts >= (int)elt_list.size())
 			{
-				space((void **) ((void *) &elt_list), count_elts, &max_elts,
-					  sizeof(struct elt_list));
+				elt_list.resize(count_elts + 1);
 			}
 			elt_list[count_elts].elt = element_h_one;
 			elt_list[count_elts].coef = elt_list[i].coef * 2;
 			count_elts++;
 		}
 	}
-	if (count_elts > 0)
-	{
-		qsort(elt_list, (size_t) count_elts,
-			  (size_t) sizeof(struct elt_list), elt_list_compare);
-		elt_list_combine();
-	}
-	phases[n]->next_sys_total =
-		(struct elt_list *) free_check_null(phases[n]->next_sys_total);
-	phases[n]->next_sys_total = elt_list_save();
+	elt_list_combine();
+	phases[n]->next_sys_total.clear();
+	phases[n]->next_sys_total = elt_list_vsave();
 	return (OK);
 }
-
-/* ---------------------------------------------------------------------- */
-LDBLE Phreeqc::
-calc_delta_v(reaction *r_ptr, bool phase)
-/* ---------------------------------------------------------------------- */
-{
-/* calculate delta_v from molar volumes */
-//dlp
-	LDBLE d_v = 0.0;
-
-	if (phase)
-	{
-		/* for phases: reactants have coef's < 0, products have coef's > 0, v.v. for species */
-		for (size_t i = 1; r_ptr->token[i].s /*|| r_ptr->token[i].s*/ ; i++)
-		{
-			//if (!r_ptr->token[i].s)
-			//	continue;
-			//if (!strcmp(r_ptr->token[i].s->name, "H+"))
-			//	continue;
-			//if (!strcmp(r_ptr->token[i].s->name, "e-"))
-			//	continue;
-			//else if (r_ptr->token[i].s->logk[vm_tc])
-			d_v += r_ptr->token[i].coef * r_ptr->token[i].s->logk[vm_tc];
-		}
-	}
-	else
-	{	
-		for (size_t i = 0; r_ptr->token[i].name /*|| r_ptr->token[i].s*/ ; i++)
-		{
-			if (!r_ptr->token[i].s)
-				continue;
-			//if (!strcmp(r_ptr->token[i].s->name, "H+"))
-			//	continue;
-			//if (!strcmp(r_ptr->token[i].s->name, "e-"))
-			//	continue;
-			//else if (r_ptr->token[i].s->logk[vm_tc])
-			d_v -= r_ptr->token[i].coef * r_ptr->token[i].s->logk[vm_tc];
-		}
-	}
-	return d_v;
-}
 /* ---------------------------------------------------------------------- */
 LDBLE Phreeqc::
 calc_lk_phase(phase *p_ptr, LDBLE TK, LDBLE pa)
@@ -5523,8 +5226,8 @@ calc_lk_phase(phase *p_ptr, LDBLE TK, LDBLE pa)
  * see calc_vm (below) for details.
  */
 
-	reaction *r_ptr = (p_ptr->rxn_x ? p_ptr->rxn_x :\
-		(p_ptr->rxn_s ? p_ptr->rxn_s : NULL));
+	CReaction *r_ptr = (p_ptr->rxn_x.size() ? &p_ptr->rxn_x :\
+		(p_ptr->rxn_s.size() ? &p_ptr->rxn_s : NULL));
 	if (!r_ptr)
 		return 0.0;
 	if (!r_ptr->logk[vm0]) // in case Vm of the phase is 0...
@@ -5587,7 +5290,8 @@ calc_lk_phase(phase *p_ptr, LDBLE TK, LDBLE pa)
 				}
 			}
 		}
-		else if (s_x[i]->millero[0])
+		//else if (s_x[i]->millero[0])
+		else if (s_ptr->millero[0])
 		{
 		/* Millero volume at I = 0... */
 			d_v += s_ptr->millero[0] + tc * (s_ptr->millero[1] + tc * s_ptr->millero[2]);
@@ -5626,8 +5330,9 @@ calc_vm(LDBLE tc, LDBLE pa)
  *    b4 = logk[vmi4], or
  *	  coef(tc) = millero[3] + millero[4] * tc + millero[5] * tc^2
  */
+	if (llnl_temp.size() > 0) return OK;
 	LDBLE pb_s = 2600. + pa * 1.01325, TK_s = tc + 45.15, sqrt_mu = sqrt(mu_x); 
-	for (int i = 0; i < count_s_x; i++)
+	for (int i = 0; i < (int)this->s_x.size(); i++)
 	{
 		//if (!strcmp(s_x[i]->name, "H2O"))
 		if (s_x[i] == s_h2o)
@@ -5638,7 +5343,7 @@ calc_vm(LDBLE tc, LDBLE pa)
 		if (s_x[i]->logk[vma1])
 		{
 		/* supcrt volume at I = 0... */
-			s_x[i]->rxn_x->logk[vm_tc] = s_x[i]->logk[vma1] + s_x[i]->logk[vma2] / pb_s +
+			s_x[i]->rxn_x.logk[vm_tc] = s_x[i]->logk[vma1] + s_x[i]->logk[vma2] / pb_s +
 				(s_x[i]->logk[vma3] + s_x[i]->logk[vma4] / pb_s) / TK_s -
 				s_x[i]->logk[wref] * QBrn;
 			/* A (small) correction by Shock et al., 1992, for 155 < tc < 255, P_sat < P < 1e3.
@@ -5648,21 +5353,21 @@ calc_vm(LDBLE tc, LDBLE pa)
 			//{
 			//	LDBLE re = s_x[i]->z * s_x[i]->z / (s_x[i]->logk[wref] / 1.66027e5 + s_x[i]->z / 3.082);
 			//	LDBLE Z3 = fabs(pow(s_x[i]->z, 3)) / re / re - s_x[i]->z / 9.498724;
-			//	s_x[i]->rxn_x->logk[vm_tc] += ZBrn * 1.66027e5 * Z3 * dgdP;
+			//	s_x[i]->rxn_x.logk[vm_tc] += ZBrn * 1.66027e5 * Z3 * dgdP;
 			//}
 			if (s_x[i]->z)
 			{
 			/* the ionic strength term * I^0.5... */
 				if (s_x[i]->logk[b_Av] < 1e-5)
-					s_x[i]->rxn_x->logk[vm_tc] += s_x[i]->z * s_x[i]->z * 0.5 * DH_Av * sqrt_mu;
+					s_x[i]->rxn_x.logk[vm_tc] += s_x[i]->z * s_x[i]->z * 0.5 * DH_Av * sqrt_mu;
 				else
 				{
 					/* limit the Debye-Hueckel slope by b... */
 					/* pitzer... */
-					//s_x[i]->rxn_x->logk[vm_tc] += s_x[i]->z * s_x[i]->z * 0.5 * DH_Av *
+					//s_x[i]->rxn_x.logk[vm_tc] += s_x[i]->z * s_x[i]->z * 0.5 * DH_Av *
 					//	log(1 + s_x[i]->logk[b_Av] * sqrt(mu_x)) / s_x[i]->logk[b_Av];
 					/* extended DH... */
-					s_x[i]->rxn_x->logk[vm_tc] += s_x[i]->z * s_x[i]->z * 0.5 * DH_Av *
+					s_x[i]->rxn_x.logk[vm_tc] += s_x[i]->z * s_x[i]->z * 0.5 * DH_Av *
 						sqrt_mu / (1 + s_x[i]->logk[b_Av] * DH_B * sqrt_mu);
 				}
 				/* plus the volume terms * I... */
@@ -5670,20 +5375,20 @@ calc_vm(LDBLE tc, LDBLE pa)
 				{
 					LDBLE bi = s_x[i]->logk[vmi1] + s_x[i]->logk[vmi2] / TK_s + s_x[i]->logk[vmi3] * TK_s;
 					if (s_x[i]->logk[vmi4] == 1.0)
-						s_x[i]->rxn_x->logk[vm_tc] += bi * mu_x;
+						s_x[i]->rxn_x.logk[vm_tc] += bi * mu_x;
 					else
-						s_x[i]->rxn_x->logk[vm_tc] += bi * pow(mu_x, s_x[i]->logk[vmi4]);
+						s_x[i]->rxn_x.logk[vm_tc] += bi * pow(mu_x, s_x[i]->logk[vmi4]);
 				}
 			}
 		}
 		else if (s_x[i]->millero[0])
 		{
 		/* Millero volume at I = 0... */
-			s_x[i]->rxn_x->logk[vm_tc] = s_x[i]->millero[0] + tc * (s_x[i]->millero[1] + tc * s_x[i]->millero[2]);
+			s_x[i]->rxn_x.logk[vm_tc] = s_x[i]->millero[0] + tc * (s_x[i]->millero[1] + tc * s_x[i]->millero[2]);
 			if (s_x[i]->z)
 			{
 			/* the ionic strength terms... */
-				s_x[i]->rxn_x->logk[vm_tc] += s_x[i]->z * s_x[i]->z * 0.5 * DH_Av * sqrt_mu +
+				s_x[i]->rxn_x.logk[vm_tc] += s_x[i]->z * s_x[i]->z * 0.5 * DH_Av * sqrt_mu +
 					(s_x[i]->millero[3] + tc * (s_x[i]->millero[4] + tc * s_x[i]->millero[5])) * mu_x;
 			}
 		}
@@ -5691,7 +5396,7 @@ calc_vm(LDBLE tc, LDBLE pa)
 			continue;
 
 		/* for calculating delta_v of the reaction... */
-		s_x[i]->logk[vm_tc] = s_x[i]->rxn_x->logk[vm_tc];
+		s_x[i]->logk[vm_tc] = s_x[i]->rxn_x.logk[vm_tc];
 	}
 	return OK;
 }
@@ -5722,29 +5427,29 @@ k_temp(LDBLE tc, LDBLE pa) /* pa - pressure in atm */
 	calc_vm(tc, pa);
 
 	mu_terms_in_logk = false;
-	for (i = 0; i < count_s_x; i++)
+	for (i = 0; i < (int)this->s_x.size(); i++)
 	{
-		//if (s_x[i]->rxn_x->logk[vm_tc])
+		//if (s_x[i]->rxn_x.logk[vm_tc])
 		/* calculate delta_v for the reaction... */
-			s_x[i]->rxn_x->logk[delta_v] = calc_delta_v(s_x[i]->rxn_x, false);
-		if (tc == current_tc && s_x[i]->rxn_x->logk[delta_v] == 0)
+			s_x[i]->rxn_x.logk[delta_v] = calc_delta_v(*&s_x[i]->rxn_x, false);
+		if (tc == current_tc && s_x[i]->rxn_x.logk[delta_v] == 0)
 			continue;
 		mu_terms_in_logk = true;
-		s_x[i]->lk = k_calc(s_x[i]->rxn_x->logk, tempk, pa * PASCAL_PER_ATM);
+		s_x[i]->lk = k_calc(s_x[i]->rxn_x.logk, tempk, pa * PASCAL_PER_ATM);
 	}
 /*
  *    Calculate log k for all pure phases
  */
-	for (i = 0; i < count_phases; i++)
+	for (i = 0; i < (int)phases.size(); i++)
 	{
 		if (phases[i]->in == TRUE)  
 		{
 
-			phases[i]->rxn_x->logk[delta_v] = calc_delta_v(phases[i]->rxn_x, true) -
+			phases[i]->rxn_x.logk[delta_v] = calc_delta_v(*&phases[i]->rxn_x, true) -
 				phases[i]->logk[vm0];
-			if (phases[i]->rxn_x->logk[delta_v])
+			if (phases[i]->rxn_x.logk[delta_v])
 				mu_terms_in_logk = true;
-			phases[i]->lk = k_calc(phases[i]->rxn_x->logk, tempk, pa * PASCAL_PER_ATM);
+			phases[i]->lk = k_calc(phases[i]->rxn_x.logk, tempk, pa * PASCAL_PER_ATM);
 
 		}
 	}
@@ -5810,18 +5515,10 @@ save_model(void)
 /* ---------------------------------------------------------------------- */
 {
 	int i;
-/*
- *   save temperature
- */
-	last_model.temperature = tc_x;
-/*
- *   save pressure
- */
-	last_model.pressure = patm_x;
 /*
  *   mark master species 
  */
-	for (i = 0; i < count_master; i++)
+	for (i = 0; i < (int)master.size(); i++)
 	{
 		master[i]->last_model = FALSE;
 		if (master[i]->total > 0)
@@ -5840,44 +5537,31 @@ save_model(void)
 /*
  *   save list of phase pointers for gas phase
  */
-	last_model.gas_phase =
-		(struct phase **) free_check_null(last_model.gas_phase);
 	if (use.Get_gas_phase_ptr() != NULL)
 	{
 		cxxGasPhase * gas_phase_ptr = use.Get_gas_phase_ptr();
-		last_model.count_gas_phase = (int) gas_phase_ptr->Get_gas_comps().size();
-		last_model.gas_phase =
-			(struct phase **) PHRQ_malloc((size_t) last_model.count_gas_phase *
-										  sizeof(struct phase *));
-		if (last_model.gas_phase == NULL)
-			malloc_error();
+		last_model.gas_phase_type = gas_phase_ptr->Get_type();
+		last_model.gas_phase.resize(gas_phase_ptr->Get_gas_comps().size());
 		for (size_t i = 0; i < gas_phase_ptr->Get_gas_comps().size(); i++)
 		{	
 			cxxGasComp *gc_ptr = &(gas_phase_ptr->Get_gas_comps()[i]);
 			int k;
-			struct phase *phase_ptr = phase_bsearch(gc_ptr->Get_phase_name().c_str() , &k, FALSE);
+			class phase *phase_ptr = phase_bsearch(gc_ptr->Get_phase_name().c_str() , &k, FALSE);
 			assert(phase_ptr);
 			last_model.gas_phase[i] = phase_ptr;
 		}
 	}
 	else
 	{
-		last_model.count_gas_phase = 0;
-		last_model.gas_phase = NULL;
+		last_model.gas_phase_type = cxxGasPhase::GP_UNKNOWN;
+		last_model.gas_phase.clear();
 	}
 /*
  *   save list of names of solid solutions
  */
-	last_model.ss_assemblage =
-		(const char **) free_check_null(last_model.ss_assemblage);
 	if (use.Get_ss_assemblage_ptr() != NULL)
 	{
-		size_t count_ss = use.Get_ss_assemblage_ptr()->Get_SSs().size();
-		last_model.count_ss_assemblage = (int) count_ss;
-		last_model.ss_assemblage =
-			(const char **) PHRQ_malloc(count_ss * sizeof(char *));
-		if (last_model.ss_assemblage == NULL)
-			malloc_error();
+		last_model.ss_assemblage.resize(use.Get_ss_assemblage_ptr()->Get_SSs().size());
 		std::vector<cxxSS *> ss_ptrs = use.Get_ss_assemblage_ptr()->Vectorize();
 		for (size_t j = 0; j < ss_ptrs.size(); j++)
 		{
@@ -5886,41 +5570,24 @@ save_model(void)
 	}
 	else
 	{
-		last_model.count_ss_assemblage = 0;
-		last_model.ss_assemblage = NULL;
+		last_model.ss_assemblage.clear();
 	}
 /*
  *   save list of phase pointers for pp_assemblage
  */
-	last_model.pp_assemblage =
-		(struct phase **) free_check_null(last_model.pp_assemblage);
-	last_model.add_formula =
-		(const char **) free_check_null(last_model.add_formula);
-	last_model.si = (LDBLE *) free_check_null(last_model.si);
 	if (use.Get_pp_assemblage_ptr() != NULL)
 	{
 		cxxPPassemblage * pp_assemblage_ptr = use.Get_pp_assemblage_ptr();
-		last_model.count_pp_assemblage = (int) pp_assemblage_ptr->Get_pp_assemblage_comps().size();
-		last_model.pp_assemblage =
-			(struct phase **) PHRQ_malloc((size_t) last_model.count_pp_assemblage *
-										  sizeof(struct phase *));
-		if (last_model.pp_assemblage == NULL)
-			malloc_error();
-		last_model.add_formula =
-			(const char **) PHRQ_malloc((size_t)last_model.count_pp_assemblage * sizeof(char *));
-		if (last_model.add_formula == NULL)
-			malloc_error();
-		last_model.si =
-			(LDBLE *) PHRQ_malloc((size_t) last_model.count_pp_assemblage * sizeof(LDBLE));
-		if (last_model.si == NULL)
-			malloc_error();
+		last_model.pp_assemblage.resize(pp_assemblage_ptr->Get_pp_assemblage_comps().size());
+		last_model.add_formula.resize(pp_assemblage_ptr->Get_pp_assemblage_comps().size());
+		last_model.si.resize(pp_assemblage_ptr->Get_pp_assemblage_comps().size());
 		std::map<std::string, cxxPPassemblageComp>::iterator it;
 		it =  pp_assemblage_ptr->Get_pp_assemblage_comps().begin();
 		i = 0;
 		for ( ; it != pp_assemblage_ptr->Get_pp_assemblage_comps().end(); it++)
 		{
 			int j;
-			struct phase * phase_ptr = phase_bsearch(it->first.c_str(), &j, false);
+			class phase * phase_ptr = phase_bsearch(it->first.c_str(), &j, false);
 			assert(phase_ptr);
 			last_model.pp_assemblage[i] = phase_ptr;
 			last_model.add_formula[i] = string_hsave(it->second.Get_add_formula().c_str());
@@ -5930,38 +5597,23 @@ save_model(void)
 	}
 	else
 	{
-		last_model.count_pp_assemblage = 0;
-		last_model.pp_assemblage = NULL;
-		last_model.add_formula = NULL;
-		last_model.si = NULL;
+		last_model.pp_assemblage.clear();
+		last_model.add_formula.clear();
+		last_model.si.clear();
 	}
 /*
  *   save data for surface
  */
-	last_model.surface_comp =
-		(const char **) free_check_null(last_model.surface_comp);
-	last_model.surface_charge =
-		(const char **) free_check_null(last_model.surface_charge);
 	if (use.Get_surface_ptr() != NULL)
 	{
 		/* comps */
-		last_model.count_surface_comp = (int) use.Get_surface_ptr()->Get_surface_comps().size();
-		last_model.surface_comp =
-			(const char **) PHRQ_malloc(use.Get_surface_ptr()->Get_surface_comps().size() *
-								  sizeof(char *));
-		if (last_model.surface_comp == NULL)
-			malloc_error();
+		last_model.surface_comp.resize(use.Get_surface_ptr()->Get_surface_comps().size());
 		for (i = 0; i < (int) use.Get_surface_ptr()->Get_surface_comps().size(); i++)
 		{
 			last_model.surface_comp[i] = string_hsave(use.Get_surface_ptr()->Get_surface_comps()[i].Get_formula().c_str());
 		}
 		/* charge */
-		last_model.count_surface_charge = (int) use.Get_surface_ptr()->Get_surface_charges().size();
-		last_model.surface_charge =
-			(const char **) PHRQ_malloc( use.Get_surface_ptr()->Get_surface_charges().size() *
-								  sizeof(char *));
-		if (last_model.surface_charge == NULL)
-			malloc_error();
+		last_model.surface_charge.resize(use.Get_surface_ptr()->Get_surface_charges().size());
 		for (i = 0; i < (int) use.Get_surface_ptr()->Get_surface_charges().size(); i++)
 		{
 			last_model.surface_charge[i] = string_hsave(use.Get_surface_ptr()->Get_surface_charges()[i].Get_name().c_str());
@@ -5975,10 +5627,8 @@ save_model(void)
 		last_model.dl_type = cxxSurface::NO_DL;
 		/*last_model.edl = -1; */
 		last_model.surface_type = cxxSurface::UNKNOWN_DL;
-		last_model.count_surface_comp = 0;
-		last_model.surface_comp = NULL;
-		last_model.count_surface_charge = 0;
-		last_model.surface_charge = NULL;
+		last_model.surface_comp.clear();
+		last_model.surface_charge.clear();
 	}
 
 	current_tc = NAN;
@@ -6000,15 +5650,17 @@ check_same_model(void)
 /*
  *   Force new model to be built in prep
  */
-	if (last_model.force_prep == TRUE)
+	if (last_model.force_prep)
 	{
-		last_model.force_prep = FALSE;
+		last_model.force_prep = false;
 		return (FALSE);
 	}
+	if (state == TRANSPORT && cell_data[cell_no].same_model)
+		return TRUE;
 /*
  *   Check master species
  */
-	for (i = 0; i < count_master; i++)
+	for (i = 0; i < (int)master.size(); i++)
 	{
 /*
 		output_msg(sformatf("%s\t%e\t%d\n", master[i]->elt->name,
@@ -6039,17 +5691,17 @@ check_same_model(void)
 	if (use.Get_gas_phase_ptr() != NULL)
 	{
 		cxxGasPhase * gas_phase_ptr = use.Get_gas_phase_ptr();
-		if (last_model.gas_phase == NULL)
+		if (last_model.gas_phase.size() != (int)gas_phase_ptr->Get_gas_comps().size())
 			return (FALSE);
 		if (last_model.numerical_fixed_volume != numerical_fixed_volume)
 			return (FALSE);
-		if (last_model.count_gas_phase != (int) gas_phase_ptr->Get_gas_comps().size())
+		if (last_model.gas_phase_type != gas_phase_ptr->Get_type())
 			return (FALSE);
 		for (i = 0; i < (int) gas_phase_ptr->Get_gas_comps().size(); i++)
 		{
 			cxxGasComp *gc_ptr = &(gas_phase_ptr->Get_gas_comps()[i]);
 			int k;
-			struct phase *phase_ptr = phase_bsearch(gc_ptr->Get_phase_name().c_str() , &k, FALSE);
+			class phase *phase_ptr = phase_bsearch(gc_ptr->Get_phase_name().c_str() , &k, FALSE);
 			assert(phase_ptr);
 			if (last_model.gas_phase[i] != phase_ptr)
 			{
@@ -6059,7 +5711,7 @@ check_same_model(void)
 	}
 	else
 	{
-		if (last_model.gas_phase != NULL)
+		if (last_model.gas_phase.size() > 0)
 			return (FALSE);
 	}
 /*
@@ -6067,7 +5719,7 @@ check_same_model(void)
  */
 	if (use.Get_ss_assemblage_ptr() != NULL)
 	{
-		if (last_model.count_ss_assemblage != (int) use.Get_ss_assemblage_ptr()->Get_SSs().size())
+		if (last_model.ss_assemblage.size() != (int) use.Get_ss_assemblage_ptr()->Get_SSs().size())
 			return (FALSE);
 		std::vector<cxxSS *> ss_ptrs = use.Get_ss_assemblage_ptr()->Vectorize();
 		for (size_t i = 0; i < ss_ptrs.size(); i++)
@@ -6080,7 +5732,7 @@ check_same_model(void)
 	}
 	else
 	{
-		if (last_model.ss_assemblage != NULL)
+		if (last_model.ss_assemblage.size() > 0)
 			return (FALSE);
 	}
 /*
@@ -6089,7 +5741,7 @@ check_same_model(void)
 	if (use.Get_pp_assemblage_ptr() != NULL)
 	{
 		cxxPPassemblage * pp_assemblage_ptr = use.Get_pp_assemblage_ptr();
-		if (last_model.count_pp_assemblage != (int) pp_assemblage_ptr->Get_pp_assemblage_comps().size())
+		if (last_model.pp_assemblage.size() != (int) pp_assemblage_ptr->Get_pp_assemblage_comps().size())
 			return (FALSE);
 
 		std::map<std::string, cxxPPassemblageComp>::iterator it;
@@ -6098,7 +5750,7 @@ check_same_model(void)
 		for ( ; it != pp_assemblage_ptr->Get_pp_assemblage_comps().end(); it++)
 		{
 			int j;
-			struct phase * phase_ptr = phase_bsearch(it->first.c_str(), &j, FALSE);
+			class phase * phase_ptr = phase_bsearch(it->first.c_str(), &j, FALSE);
 			assert(phase_ptr); 
 			if (last_model.pp_assemblage[i] != phase_ptr)
 			{
@@ -6120,7 +5772,7 @@ check_same_model(void)
 	}
 	else
 	{
-		if (last_model.pp_assemblage != NULL)
+		if (last_model.pp_assemblage.size() > 0)
 			return (FALSE);
 	}
 /*
@@ -6128,9 +5780,9 @@ check_same_model(void)
  */
 	if (use.Get_surface_ptr() != NULL)
 	{
-		if (last_model.count_surface_comp != (int) use.Get_surface_ptr()->Get_surface_comps().size())
+		if (last_model.surface_comp.size() != (int) use.Get_surface_ptr()->Get_surface_comps().size())
 			return (FALSE);
-		if (last_model.count_surface_charge != (int) use.Get_surface_ptr()->Get_surface_charges().size())
+		if (last_model.surface_charge.size() != (int) use.Get_surface_ptr()->Get_surface_charges().size())
 			return (FALSE);
 		if (last_model.dl_type != use.Get_surface_ptr()->Get_dl_type())
 			return (FALSE);
@@ -6181,7 +5833,7 @@ check_same_model(void)
 	}
 	else
 	{
-		if (last_model.surface_comp != NULL)
+		if (last_model.surface_comp.size() > 0)
 			return (FALSE);
 	}
 /*
@@ -6199,9 +5851,9 @@ build_min_exch(void)
  *   jacob0
  */
 	int j, k, jj;
-	int row;
-	struct master *master_ptr;
-	struct unknown *unknown_ptr;
+	size_t row;
+	class master *master_ptr;
+	class unknown *unknown_ptr;
 	LDBLE coef;
 
 	if (use.Get_exchange_ptr() == NULL)
@@ -6228,7 +5880,7 @@ build_min_exch(void)
 		// Find exchange master
 		cxxNameDouble nd(comp_ref.Get_totals());
 		cxxNameDouble::iterator it = nd.begin();
-		struct master *exchange_master = NULL;
+		class master *exchange_master = NULL;
 		for ( ; it != nd.end(); it++)
 		{
 			element * elt_ptr = element_store(it->first.c_str());
@@ -6248,14 +5900,14 @@ build_min_exch(void)
 			continue;
 		}
 		/* find unknown number */
-		for (j = count_unknowns - 1; j >= 0; j--)
+		for (j = (int)count_unknowns - 1; j >= 0; j--)
 		{
 			if (x[j]->type != EXCH)
 				continue;
 			if (x[j]->master[0] == exchange_master)
 				break;
 		}
-		for (k = count_unknowns - 1; k >= 0; k--)
+		for (k = (int)count_unknowns - 1; k >= 0; k--)
 		{
 			if (x[k]->type != PP)
 				continue;
@@ -6278,7 +5930,7 @@ build_min_exch(void)
  */
 
 		/* charge balance */
-		store_jacob0(charge_balance_unknown->number, x[k]->number,
+		store_jacob0((int)charge_balance_unknown->number, (int)x[k]->number,
 					 comp_ref.Get_formula_z() * comp_ref.Get_phase_proportion());
 		store_sum_deltas(&delta[k], &charge_balance_unknown->delta,
 						 -comp_ref.Get_formula_z() * comp_ref.Get_phase_proportion());
@@ -6288,10 +5940,8 @@ build_min_exch(void)
 		count_elts = 0;
 		paren_count = 0;
 		{
-			char * formula = string_duplicate(comp_ref.Get_formula().c_str());
-			char * ptr = formula;
-			get_elts_in_species(&ptr, 1.0);
-			free_check_null(formula);
+			const char* cptr = comp_ref.Get_formula().c_str();
+			get_elts_in_species(&cptr, 1.0);
 		}
 #ifdef COMBINE
 		change_hydrogen_in_elt_list(0);
@@ -6348,7 +5998,7 @@ build_min_exch(void)
 				row = master_ptr->unknown->number;
 				unknown_ptr = master_ptr->unknown;
 			}
-			store_jacob0(row, x[k]->number,
+			store_jacob0((int)row, (int)x[k]->number,
 						 coef * comp_ref.Get_phase_proportion());
 			store_sum_deltas(&delta[k], &unknown_ptr->delta,
 							 -coef * comp_ref.Get_phase_proportion());
@@ -6375,10 +6025,10 @@ build_min_surface(void)
 		cxxSurfaceComp *comp_ptr = &(surface_ptr->Get_surface_comps()[i]);
 		if (comp_ptr->Get_phase_name().size() == 0)
 			continue;
-		struct element *elt_ptr = element_store(comp_ptr->Get_master_element().c_str());
+		class element *elt_ptr = element_store(comp_ptr->Get_master_element().c_str());
 		/* find unknown number */
 		int j;
-		for (j = count_unknowns - 1; j >= 0; j--)
+		for (j = (int)count_unknowns - 1; j >= 0; j--)
 		{
 			if (x[j]->type != SURFACE)
 				continue;
@@ -6386,7 +6036,7 @@ build_min_surface(void)
 				break;
 		}
 		int k;
-		for (k = count_unknowns - 1; k >= 0; k--)
+		for (k = (int)count_unknowns - 1; k >= 0; k--)
 		{
 			if (x[k]->type != PP)
 				continue;
@@ -6406,33 +6056,29 @@ build_min_surface(void)
 			continue;
 
 		/* update grams == moles in this case */
-		if (j < count_unknowns - 1 && x[j + 1]->type == SURFACE_CB)
+		if (j < count_unknowns - 1 && x[(size_t)j + 1]->type == SURFACE_CB)
 		{
-			store_sum_deltas(&delta[k], &(x[j + 1]->related_moles), -1.0);
+			store_sum_deltas(&delta[k], &(x[(size_t)j + 1]->related_moles), -1.0);
 		}
 
 		/* charge balance */
-		store_jacob0(charge_balance_unknown->number, x[k]->number,
+		store_jacob0((int)charge_balance_unknown->number, (int)x[k]->number,
 					 comp_ptr->Get_formula_z() * comp_ptr->Get_phase_proportion());
 		store_sum_deltas(&delta[k], &charge_balance_unknown->delta,
 						 -comp_ptr->Get_formula_z() * comp_ptr->Get_phase_proportion());
 		count_elts = 0;
 		paren_count = 0;
-
-		//
 		{
 			/* Add specified formula for all types of surfaces */
-			char * formula = string_duplicate(comp_ptr->Get_formula().c_str());
-			char *ptr1 = formula;
-			get_elts_in_species(&ptr1, 1.0);
-			free_check_null(formula);
+			const char* cptr1 = comp_ptr->Get_formula().c_str();
+			get_elts_in_species(&cptr1, 1.0);
 		}
 #ifdef COMBINE
 		change_hydrogen_in_elt_list(0);
 #endif
 		for (int jj = 0; jj < count_elts; jj++)
 		{
-			struct master * master_ptr = elt_list[jj].elt->primary;
+			class master * master_ptr = elt_list[jj].elt->primary;
 			if (master_ptr->in == FALSE)
 			{
 				master_ptr = master_ptr->s->secondary;
@@ -6467,8 +6113,8 @@ build_min_surface(void)
 				}
 			}
 			LDBLE coef = elt_list[jj].coef;
-			int row;
-			struct unknown *unknown_ptr;
+			size_t row;
+			class unknown *unknown_ptr;
 			if (master_ptr->s == s_hplus)
 			{
 				row = mass_hydrogen_unknown->number;
@@ -6484,7 +6130,7 @@ build_min_surface(void)
 				row = master_ptr->unknown->number;
 				unknown_ptr = master_ptr->unknown;
 			}
-			store_jacob0(row, x[k]->number,
+			store_jacob0((int)row, (int)x[k]->number,
 						 coef * comp_ptr->Get_phase_proportion());
 			store_sum_deltas(&delta[k], &unknown_ptr->delta,
 							 -coef * comp_ptr->Get_phase_proportion());
@@ -6514,7 +6160,7 @@ setup_related_surface(void)
 			if (comp_ptr->Get_phase_name().size() > 0)
 			{
 				int k;
-				for (k = count_unknowns - 1; k >= 0; k--)
+				for (k = (int)count_unknowns - 1; k >= 0; k--)
 				{
 					if (x[k]->type != PP)
 						continue;
@@ -6533,12 +6179,12 @@ setup_related_surface(void)
 		}
 		else if (x[i]->type == SURFACE_CB)
 		{
-			cxxSurfaceComp *comp_ptr = use.Get_surface_ptr()->Find_comp(x[i-1]->surface_comp);
+			cxxSurfaceComp *comp_ptr = use.Get_surface_ptr()->Find_comp(x[(size_t)i-1]->surface_comp);
 			if (comp_ptr->Get_phase_name().size() > 0)
 			{
 				cxxSurfaceComp *comp_i_ptr = use.Get_surface_ptr()->Find_comp(x[i]->surface_comp);
 				int k;
-				for (k = count_unknowns - 1; k >= 0; k--)
+				for (k = (int)count_unknowns - 1; k >= 0; k--)
 				{
 					if (x[k]->type != PP)
 						continue;
@@ -6557,49 +6203,3 @@ setup_related_surface(void)
 	}
 	return (OK);
 }
-/* ---------------------------------------------------------------------- */
-int Phreeqc::
-change_hydrogen_in_elt_list(LDBLE charge)
-/* ---------------------------------------------------------------------- */
-{
-	int j;
-	int found_h, found_o;
-	LDBLE coef_h, coef_o, coef;
-	found_h = -1;
-	found_o = -1;
-	coef_h = 0.0;
-	coef_o = 0.0;
-	qsort(elt_list, (size_t) count_elts,
-		  (size_t) sizeof(struct elt_list), elt_list_compare);
-	elt_list_combine();
-	for (j = 0; j < count_elts; j++)
-	{
-		if (strcmp(elt_list[j].elt->name, "H") == 0)
-		{
-			found_h = j;
-			coef_h = elt_list[j].coef;
-		}
-		else if (strcmp(elt_list[j].elt->name, "O") == 0)
-		{
-			found_o = j;
-			coef_o = elt_list[j].coef;
-		}
-	}
-	coef = coef_h - 2 * coef_o - charge;
-	if (found_h < 0 && found_o < 0)
-		return (OK);
-	if (found_h >= 0 && found_o < 0)
-		return (OK);
-	if (found_h < 0 && found_o >= 0)
-	{
-		elt_list[count_elts].elt = s_hplus->primary->elt;
-		elt_list[count_elts].coef = coef;
-		count_elts++;
-		qsort(elt_list, (size_t) count_elts,
-			  (size_t) sizeof(struct elt_list), elt_list_compare);
-		elt_list_combine();
-		return (OK);
-	}
-	elt_list[found_h].coef = coef;
-	return (OK);
-}
diff --git a/print.cpp b/print.cpp
index 902b1707..610b6c13 100644
--- a/print.cpp
+++ b/print.cpp
@@ -1,3 +1,4 @@
+// -*- coding: windows-1252 -*-
 #include "Utils.h"
 #include "Phreeqc.h"
 #include "phqalloc.h"
@@ -12,6 +13,16 @@
 #include "SSassemblage.h"
 #include "cxxKinetics.h"
 #include "Solution.h"
+#include "Surface.h"
+
+#if defined(PHREEQCI_GUI)
+#ifdef _DEBUG
+#define new DEBUG_NEW
+#undef THIS_FILE
+static char THIS_FILE[] = __FILE__;
+#endif
+#endif
+
 /* ---------------------------------------------------------------------- */
 int Phreeqc::
 array_print(LDBLE * array_l, int row_count, int column_count,
@@ -66,7 +77,7 @@ set_pr_in_false(void)
 		{
 			cxxGasComp *gc_ptr = &(gas_phase_ptr->Get_gas_comps()[i]);
 			int k;
-			struct phase *phase_ptr = phase_bsearch(gc_ptr->Get_phase_name().c_str(), &k, FALSE);
+			class phase *phase_ptr = phase_bsearch(gc_ptr->Get_phase_name().c_str(), &k, FALSE);
 			if (phase_ptr)
 				phase_ptr->pr_in = false;
 		}
@@ -179,7 +190,6 @@ punch_all(void)
 		// UserPunch
 		std::map < int, UserPunch >::iterator up_it = UserPunch_map.find(current_selected_output->Get_n_user());
 		current_user_punch = up_it == UserPunch_map.end() ? NULL : &(up_it->second);
-
 		punch_identifiers();
 		punch_totals();
 		punch_molalities();
@@ -195,7 +205,9 @@ punch_all(void)
 		/*
 		*   new line for punch_file
 		*/
-		punch_msg("\n");
+		if (current_selected_output->Get_new_line() && this->Get_output_newline())
+			punch_msg("\n");
+		this->Set_output_newline(true);
 
 		/*
 		*   signal end of row
@@ -288,7 +300,7 @@ print_diffuse_layer(cxxSurfaceCharge *charge_ptr)
 	{
 		count_elts = 0;
 		paren_count = 0;
-		for (j = 0; j < count_s_x; j++)
+		for (j = 0; j < (int)this->s_x.size(); j++)
 		{
 			if (s_x[j]->type > HPLUS)
 				continue;
@@ -314,12 +326,7 @@ print_diffuse_layer(cxxSurfaceCharge *charge_ptr)
 			ptr = &(token[0]);
 			get_elts_in_species (&ptr, mass_water_surface / gfw_water);
 			*/
-		if (count_elts > 0)
-		{
-			qsort(elt_list, (size_t)count_elts,
-				(size_t) sizeof(struct elt_list), elt_list_compare);
-			elt_list_combine();
-		}
+		elt_list_combine();
 		/*
 		 *   Print totals
 		 */
@@ -360,7 +367,7 @@ print_eh(void)
  */
 	int i, j, k, first;
 	LDBLE pe, eh;
-	struct master *master_ptr0, *master_ptr1;
+	class master *master_ptr0, *master_ptr1;
 	char token[MAX_LENGTH];
 
 	if (pr.eh == FALSE || pr.all == FALSE)
@@ -369,7 +376,7 @@ print_eh(void)
 	tk_x = tc_x + 273.15;
 
 	first = TRUE;
-	for (i = 0; i < count_master; i++)
+	for (i = 0; i < (int)master.size(); i++)
 	{
 		if (master[i]->in != TRUE)
 			continue;
@@ -379,7 +386,7 @@ print_eh(void)
  *   Secondary master species has mass balance equation
  */
 		master_ptr0 = master[i]->elt->primary;
-		for (k = i + 1; k < count_master; k++)
+		for (k = i + 1; k < (int)master.size(); k++)
 		{
 			if (master[k]->in != TRUE)
 				continue;
@@ -439,7 +446,7 @@ print_exchange(void)
 	int i;
 	cxxExchange * exchange_ptr;
 	const char *name, *name1;
-	struct master *master_ptr;
+	class master *master_ptr;
 	LDBLE dum, dum2;
 /*
  *  Print exchange data
@@ -458,7 +465,7 @@ print_exchange(void)
 
 	s_h2o->lm = s_h2o->la;
 	name = s_hplus->secondary->elt->name;
-	for (i = 0; i < count_species_list; i++)
+	for (i = 0; i < (int)species_list.size(); i++)
 	{
 /*
  *   Get name of master species
@@ -518,8 +525,7 @@ print_exchange(void)
 /*
  *   Print species data
  */
-/* !!!!! */
-		if (master_ptr->total > 1.0e-10)
+		if (master_ptr->total > 1.0e-16)
 		{
 			if (species_list[i].s->equiv != 0.0)
 			{
@@ -566,7 +572,7 @@ print_gas_phase(void)
  *   Prints gas phase composition if present
  */
 	LDBLE lp, moles, initial_moles, delta_moles;
-	struct rxn_token *rxn_ptr;
+	class rxn_token *rxn_ptr;
 	char info[MAX_LENGTH];
 	bool PR = false;
 
@@ -601,7 +607,7 @@ print_gas_phase(void)
 	print_centered("Gas phase");
 	output_msg(sformatf("Total pressure: %5.2f      atmospheres",
 			   (double) gas_phase_ptr->Get_total_p()));
-	if (gas_phase_ptr->Get_total_p() >= 1500)
+	if (gas_phase_ptr->Get_total_p() >= MAX_P_NONLLNL && llnl_temp.size() == 0)
 		output_msg(" WARNING: Program limit.\n");
 	else if (PR)
 		output_msg("          (Peng-Robinson calculation)\n");
@@ -647,12 +653,12 @@ print_gas_phase(void)
  */
 		cxxGasComp *gc_ptr = &(gas_phase_ptr->Get_gas_comps()[j]);
 		int k;
-		struct phase *phase_ptr = phase_bsearch(gc_ptr->Get_phase_name().c_str(), &k, FALSE);
+		class phase *phase_ptr = phase_bsearch(gc_ptr->Get_phase_name().c_str(), &k, FALSE);
 		if (phase_ptr->in == TRUE)
 		{
 			lp = -phase_ptr->lk;
 			for (rxn_ptr =
-				 phase_ptr->rxn_x->token + 1;
+				 &phase_ptr->rxn_x.token[0] + 1;
 				 rxn_ptr->s != NULL; rxn_ptr++)
 			{
 				lp += rxn_ptr->s->la * rxn_ptr->coef;
@@ -703,8 +709,8 @@ print_gas_phase(void)
 				   (double) initial_moles,
 				   (double) moles,
 				   (double) delta_moles));
-		if (!strcmp(phase_ptr->name, "H2O(g)") && phase_ptr->p_soln_x == 90)
-			output_msg("       WARNING: The pressure of H2O(g) is above the program limit: use the polynomial for log_k.\n");
+		//if (!strcmp(phase_ptr->name, "H2O(g)") && phase_ptr->p_soln_x == 90)
+		//	output_msg("       WARNING: The pressure of H2O(g) is fixed to the program limit.\n");
 
 	}
 	output_msg("\n");
@@ -880,7 +886,7 @@ print_reaction(void)
 	cit = reaction_ptr->Get_elementList().begin();
 	for ( ; cit != reaction_ptr->Get_elementList().end(); cit++)
 	{
-		struct element * elt_ptr = element_store(cit->first.c_str());
+		class element * elt_ptr = element_store(cit->first.c_str());
 		assert(elt_ptr);
 		output_msg(sformatf("\t%-15s%13.5f\n",
 				   elt_ptr->name,
@@ -1071,13 +1077,13 @@ print_master_reactions(void)
  *   Debugging print routine to test primary and secondary reactions
  */
 	int i;
-	struct rxn_token *next_token;
+	class rxn_token *next_token;
 
-	for (i = 0; i < count_master; i++)
+	for (i = 0; i < (int)master.size(); i++)
 	{
 		output_msg(sformatf("%s\t%s\n\tPrimary reaction\n",
 				   master[i]->elt->name, master[i]->s->name));
-		next_token = master[i]->rxn_primary->token;
+		next_token = master[i]->rxn_primary.token;
 		for (; next_token->s != NULL; next_token++)
 		{
 			output_msg(sformatf("\t\t%s\t%f\n", next_token->s->name,
@@ -1086,7 +1092,7 @@ print_master_reactions(void)
 		output_msg(sformatf("\n\tSecondary reaction:\n"));
 		if (master[i]->rxn_secondary != NULL)
 		{
-			next_token = master[i]->rxn_secondary->token;
+			next_token = master[i]->rxn_secondary.token;
 			for (; next_token->s != NULL; next_token++)
 			{
 				output_msg(sformatf("\t\t%s\t%f\n",
@@ -1169,37 +1175,6 @@ print_mix(void)
 	output_msg(sformatf("\n"));
 	return (OK);
 }
-
-/* ---------------------------------------------------------------------- */
-int Phreeqc::
-print_reaction(struct reaction *rxn_ptr)
-/* ---------------------------------------------------------------------- */
-{
-/*
- *   Debugging print of individual chemical reactions for
- *   species or phases
- */
-	int j;
-	struct rxn_token *next_token;
-
-	if (pr.use == FALSE || pr.all == FALSE)
-		return (OK);
-
-	output_msg(sformatf("%s\t\n", rxn_ptr->token[0].s->name));
-	output_msg(sformatf("\n\tlog k:\n"));
-	for (j = 0; j < MAX_LOG_K_INDICES; j++)
-	{
-		output_msg(sformatf("\t%f", (double) rxn_ptr->logk[j]));
-	}
-	output_msg(sformatf("\n\nReaction:\n"));
-	for (next_token = rxn_ptr->token; next_token->s != NULL; next_token++)
-	{
-		output_msg(sformatf("\t\t%s\t%f\n", next_token->s->name,
-				   (double) next_token->coef));
-	}
-	output_msg(sformatf("\n"));
-	return (OK);
-}
 /* ---------------------------------------------------------------------- */
 int Phreeqc::
 print_saturation_indices(void)
@@ -1212,8 +1187,8 @@ print_saturation_indices(void)
 	LDBLE si, iap;
 	LDBLE lk;
 	LDBLE la_eminus;
-	struct rxn_token *rxn_ptr;
-	struct reaction *reaction_ptr;
+	class rxn_token *rxn_ptr;
+	CReaction *reaction_ptr;
 	bool gas = true;
 
 	if (pr.saturation_indices == FALSE || pr.all == FALSE)
@@ -1221,7 +1196,7 @@ print_saturation_indices(void)
 	if (state == INITIAL_SOLUTION)
 	{
 		iap = 0;
-		for (size_t tok = 1; tok < pe_x[default_pe_x].Get_tokens().size(); tok++)
+		for (size_t tok = 1; tok < pe_x[default_pe_x].Get_tokens().size() - 1; tok++)
 		{
 			iap += pe_x[default_pe_x].Get_tokens()[tok].coef * pe_x[default_pe_x].Get_tokens()[tok].s->la;
 			/* fprintf(output,"\t%s\t%f\t%f\n", rxn_ptr->s->name, rxn_ptr->coef, rxn_ptr->s->la ); */
@@ -1252,25 +1227,25 @@ print_saturation_indices(void)
 	output_msg(sformatf("  %-15s%9s%8s%9s%3d%4s%3d%4s\n\n", "Phase", "SI**",
 			   "log IAP", "log K(", int(tk_x), " K, ", int(floor(patm_x + 0.5)), " atm)"));
 
-	for (i = 0; i < count_phases; i++)
+	for (i = 0; i < (int)phases.size(); i++)
 	{
 		if (phases[i]->in == FALSE || phases[i]->type != SOLID)
 			continue;
 		/* check for solids and gases in equation */
 		if (phases[i]->replaced)
-			reaction_ptr = phases[i]->rxn_s;
+			reaction_ptr = &phases[i]->rxn_s;
 		else
-			reaction_ptr = phases[i]->rxn;
+			reaction_ptr = &phases[i]->rxn;
 /*
  *   Print saturation index
  */
-		reaction_ptr->logk[delta_v] = calc_delta_v(reaction_ptr, true) -
+		reaction_ptr->logk[delta_v] = calc_delta_v(*reaction_ptr, true) -
 			 phases[i]->logk[vm0];
 		if (reaction_ptr->logk[delta_v])
 				mu_terms_in_logk = true;
 		lk = k_calc(reaction_ptr->logk, tk_x, patm_x * PASCAL_PER_ATM);
 		iap = 0.0;
-		for (rxn_ptr = reaction_ptr->token + 1; rxn_ptr->s != NULL;
+		for (rxn_ptr = &reaction_ptr->token[0] + 1; rxn_ptr->s != NULL;
 			 rxn_ptr++)
 		{
 			if (rxn_ptr->s != s_eminus)
@@ -1330,8 +1305,8 @@ print_pp_assemblage(void)
 	int j, k;
 	LDBLE si, iap, lk;
 	char token[MAX_LENGTH];
-	struct rxn_token *rxn_ptr;
-	struct phase *phase_ptr;
+	class rxn_token *rxn_ptr;
+	class phase *phase_ptr;
 
 	if (pr.pp_assemblage == FALSE || pr.all == FALSE)
 		return (OK);
@@ -1352,14 +1327,15 @@ print_pp_assemblage(void)
 	{
 		if (x[j]->type != PP)
 			continue;
+		//cxxPPassemblage * pp_assemblage_ptr = Utilities::Rxn_find(Rxn_pp_assemblage_map, use.Get_n_pp_assemblage_user());
 		//cxxPPassemblageComp * comp_ptr = pp_assemblage_ptr->Find(x[j]->pp_assemblage_comp_name);
-		cxxPPassemblageComp * comp_ptr = (cxxPPassemblageComp * ) x[j]->pp_assemblage_comp_ptr;
+		cxxPPassemblageComp * comp_ptr = (cxxPPassemblageComp * ) x[j]->pp_assemblage_comp_ptr; // appt, is sometimes lost??
 /*
  *   Print saturation index
  */
 		iap = 0.0;
 		phase_ptr = x[j]->phase;
-		if (x[j]->phase->rxn_x == NULL || phase_ptr->in == FALSE)
+		if (x[j]->phase->rxn_x.token.size() == 0 || phase_ptr->in == FALSE)
 		{
 			output_msg(sformatf("%-18s%23s", x[j]->phase->name,
 					   "Element not present."));
@@ -1367,12 +1343,12 @@ print_pp_assemblage(void)
 		else
 		{
 			phase_ptr = x[j]->phase;
-			phase_ptr->rxn->logk[delta_v] = calc_delta_v(phase_ptr->rxn, true) -
+			phase_ptr->rxn.logk[delta_v] = calc_delta_v(*&phase_ptr->rxn, true) -
 				phase_ptr->logk[vm0];
-			if (phase_ptr->rxn->logk[delta_v])
+			if (phase_ptr->rxn.logk[delta_v])
 				mu_terms_in_logk = true;
-			lk = k_calc(phase_ptr->rxn->logk, tk_x, patm_x * PASCAL_PER_ATM);
-			for (rxn_ptr = phase_ptr->rxn->token + 1; rxn_ptr->s != NULL;
+			lk = k_calc(phase_ptr->rxn.logk, tk_x, patm_x * PASCAL_PER_ATM);
+			for (rxn_ptr = &phase_ptr->rxn.token[0] + 1; rxn_ptr->s != NULL;
 				 rxn_ptr++)
 			{
 				if (rxn_ptr->s != s_eminus)
@@ -1386,7 +1362,7 @@ print_pp_assemblage(void)
 			}
 			si = -lk + iap;
 			/*
-			   for (rxn_ptr = x[j]->phase->rxn_x->token + 1; rxn_ptr->s != NULL; rxn_ptr++) {
+			   for (rxn_ptr = x[j]->phase->rxn_x.token + 1; rxn_ptr->s != NULL; rxn_ptr++) {
 			   iap += rxn_ptr->s->la * rxn_ptr->coef;
 			   }
 			   si = -x[j]->phase->lk + iap;
@@ -1447,7 +1423,7 @@ print_species(void)
  */
 	int i;
 	const char *name, *name1;
-	struct master *master_ptr;
+	class master *master_ptr;
 	LDBLE min;
 	LDBLE lm;
 
@@ -1477,10 +1453,11 @@ print_species(void)
 	{
 		output_msg(sformatf("%50s%10s%10s%10s\n", "Log", "Log", "Log", "mole V"));
 	}
-	output_msg(sformatf("   %-13s%12s%12s%10s%10s%10s%10s\n\n", "Species",
 #ifdef NO_UTF8_ENCODING
+	output_msg(sformatf("   %-13s%12s%12s%10s%10s%10s%10s\n\n", "Species",
 			   "Molality", "Activity", "Molality", "Activity", "Gamma", "cm3/mol"));
 #else
+	output_msg(sformatf("   %-13s%12s%12s%10s%10s%10s%11s\n\n", "Species",
 			   "Molality", "Activity", "Molality", "Activity", "Gamma", "cm�/mol"));
 #endif
 /*
@@ -1488,7 +1465,7 @@ print_species(void)
  */
 	s_h2o->lm = s_h2o->la;
 	name = s_hplus->secondary->elt->name;
-	for (i = 0; i < count_species_list; i++)
+	for (i = 0; i < (int)species_list.size(); i++)
 	{
 /*
  *   Get name of master species
@@ -1571,7 +1548,7 @@ print_surface(void)
  */
 	cxxSurface *surface_ptr;
 	std::string name, token;
-	struct master *master_ptr;
+	class master *master_ptr;
 	LDBLE molfrac, charge;
 /*
  *  Print surface speciation
@@ -1776,7 +1753,7 @@ print_surface(void)
 				output_msg(sformatf("\t%-15s%12s%12s%12s%12s\n\n",
 						   "Species", "Moles", "Fraction", "Molality",
 						   "Molality"));
-				for (int i = 0; i < count_species_list; i++)
+				for (int i = 0; i < (int)species_list.size(); i++)
 				{
 					if (species_list[i].master_s != master_ptr->s)
 						continue;
@@ -1818,7 +1795,7 @@ print_surface(void)
 			output_msg(sformatf("\t%-15s%12s%12s%12s%12s\n\n",
 					   "Species", "Moles", "Fraction", "Molality",
 					   "Molality"));
-			for (int i = 0; i < count_species_list; i++)
+			for (int i = 0; i < (int)species_list.size(); i++)
 			{
 				if (species_list[i].master_s != master_ptr->s)
 					continue;
@@ -1862,8 +1839,8 @@ print_surface_cd_music(void)
  */
 	cxxSurface *surface_ptr;
 	std::string name;
-	struct master *master_ptr, *master_ptr0, *master_ptr1, *master_ptr2;
-	struct unknown *unknown_ptr0, *unknown_ptr1, *unknown_ptr2;
+	class master *master_ptr, *master_ptr0, *master_ptr1, *master_ptr2;
+	class unknown *unknown_ptr0, *unknown_ptr1, *unknown_ptr2;
 	LDBLE molfrac, charge0, charge1, charge2, sum;
 /*
  *  Print surface speciation
@@ -1894,9 +1871,8 @@ print_surface_cd_music(void)
  */
 		if (dl_type_x != cxxSurface::NO_DL)
 		{
-			output_msg(sformatf(
-					   "\t%11.3e  Surface + diffuse layer charge, eq\n\n",
-					   (double) (x[j + 2]->f + (charge_ptr->Get_sigma0() + charge_ptr->Get_sigma1()) * (charge_ptr->Get_specific_area() * charge_ptr->Get_grams()) / F_C_MOL)));
+			output_msg(sformatf("\t%11.3e  Surface + diffuse layer charge, eq\n\n",
+				(double)(x[(size_t)j + 2]->f + (charge_ptr->Get_sigma0() + charge_ptr->Get_sigma1()) * (charge_ptr->Get_specific_area() * charge_ptr->Get_grams()) / F_C_MOL)));
 		}
 		master_ptr0 =
 			surface_get_psi_master(charge_ptr->Get_name().c_str(), SURF_PSI);
@@ -1922,7 +1898,7 @@ print_surface_cd_music(void)
 			charge2 = unknown_ptr2->f;
 		}
 		sum = 0;
-		for (int k = 0; k < x[j]->count_comp_unknowns; k++)
+		for (size_t k = 0; k < x[j]->comp_unknowns.size(); k++)
 		{
 			sum +=
 				x[j]->comp_unknowns[k]->moles *
@@ -2074,7 +2050,7 @@ print_surface_cd_music(void)
 				output_msg(sformatf("\t%-20s%12s%12s%12s%12s\n\n",
 						   "Species", "Moles", "Fraction", "Molality",
 						   "Molality"));
-				for (int i = 0; i < count_species_list; i++)
+				for (int i = 0; i < (int)species_list.size(); i++)
 				{
 					if (species_list[i].master_s != master_ptr->s)
 						continue;
@@ -2230,10 +2206,11 @@ print_totals(void)
 	if (SC > 0)
 	{
 		//output_msg(sformatf("%36s%i%7s%i\n",
-		output_msg(sformatf("%35s%3.0f%7s%i\n",
 #ifdef NO_UTF8_ENCODING
+		output_msg(sformatf("%35s%3.0f%7s%i\n",
 				   "Specific Conductance (uS/cm, ", tc_x, "oC)  = ", (int) SC));
 #else
+		output_msg(sformatf("%35s%3.0f%7s%i\n",
 				   "Specific Conductance (�S/cm, ", tc_x, "�C)  = ", (int) SC));
 #endif
 	}
@@ -2264,10 +2241,11 @@ print_totals(void)
 			   (double) viscos));
 		if (tc_x > 200 && !pure_water) 
 		{
-			output_msg(sformatf("%18s\n", 
 #ifdef NO_UTF8_ENCODING
+			output_msg(sformatf("%18s\n",
 				   " (solute contributions limited to 200 oC)"));
 #else
+			output_msg(sformatf("%18s\n",
 				   " (solute contributions limited to 200 �C)"));
 #endif
 		}
@@ -2320,7 +2298,10 @@ print_totals(void)
 	output_msg(sformatf("%45s%6.2f\n",
 			   "Percent error, 100*(Cat-|An|)/(Cat+|An|)  = ",
 			   (double) (100 * cb_x / total_ions_x)));
-	output_msg(sformatf("%45s%3d\n", "Iterations  = ", iterations));
+	if (iterations == overall_iterations)
+		output_msg(sformatf("%45s%3d\n", "Iterations  = ", iterations));
+	else
+		output_msg(sformatf("%45s%3d (%d overall)\n", "Iterations  = ", iterations, overall_iterations));
 	if (pitzer_model == TRUE || sit_model == TRUE)
 	{
 		if (always_full_pitzer == FALSE)
@@ -2358,7 +2339,7 @@ print_user_print(void)
 
 	if (pr.user_print == FALSE || pr.all == FALSE)
 		return (OK);
-	if (user_print->commands == NULL)
+	if (user_print->commands.size() == 0)
 		return (OK);
 	kinetics_ptr = NULL;
 	if (use.Get_kinetics_in() == TRUE)
@@ -2378,7 +2359,7 @@ print_user_print(void)
 	{
 		/*      basic_renumber(user_print->commands, &user_print->linebase, &user_print->varbase, &user_print->loopbase); */
 		if (basic_compile
-			(user_print->commands, &user_print->linebase,
+			(user_print->commands.c_str(), &user_print->linebase,
 			 &user_print->varbase, &user_print->loopbase) != 0)
 		{
 			error_msg("Fatal Basic error in USER_PRINT.", STOP);
@@ -2391,7 +2372,10 @@ print_user_print(void)
 	{
 		error_msg("Fatal Basic error in USER_PRINT.", STOP);
 	}
-	output_msg(sformatf("\n"));
+	if (this->output_newline) {
+		output_msg(sformatf("\n"));
+	}
+	this->Set_output_newline(true);
 	if (use.Get_kinetics_in() == TRUE)
 	{
 		use.Set_kinetics_ptr(kinetics_ptr);
@@ -2600,7 +2584,7 @@ punch_gas_phase(void)
 			{
 				cxxGasComp *gc_ptr = &(gas_phase_ptr->Get_gas_comps()[j]);
 				int k;
-				struct phase *phase_ptr = phase_bsearch(gc_ptr->Get_phase_name().c_str() , &k, FALSE);
+				class phase *phase_ptr = phase_bsearch(gc_ptr->Get_phase_name().c_str() , &k, FALSE);
 				if (phase_ptr != current_selected_output->Get_gases()[i].second)
 					continue;
 				moles = phase_ptr->moles_x;
@@ -2710,19 +2694,19 @@ punch_totals(void)
 		{
 			molality = 0.0;
 		}
-		else if (((struct master *) current_selected_output->Get_totals()[j].second)->primary == TRUE)
+		else if (((class master *) current_selected_output->Get_totals()[j].second)->primary == TRUE)
 		{
 			if (strncmp(current_selected_output->Get_totals()[j].first.c_str(), "Alkalinity", 20) == 0)
 			{
 				molality = total_alkalinity / mass_water_aq_x;
 			} else
 			{
-				molality = ((struct master *) current_selected_output->Get_totals()[j].second)->total_primary / mass_water_aq_x;
+				molality = ((class master *) current_selected_output->Get_totals()[j].second)->total_primary / mass_water_aq_x;
 			}
 		}
 		else
 		{
-			molality = ((struct master *) current_selected_output->Get_totals()[j].second)->total / mass_water_aq_x;
+			molality = ((class master *) current_selected_output->Get_totals()[j].second)->total / mass_water_aq_x;
 		}
 		if (!current_selected_output->Get_high_precision())
 		{
@@ -2753,9 +2737,9 @@ punch_molalities(void)
 	{
 		molality = 0.0;
 		if (current_selected_output->Get_molalities()[j].second != NULL
-			&& ((struct species *) current_selected_output->Get_molalities()[j].second)->in == TRUE)
+			&& ((class species *) current_selected_output->Get_molalities()[j].second)->in == TRUE)
 		{
-			molality = ((struct species *) current_selected_output->Get_molalities()[j].second)->moles / mass_water_aq_x;
+			molality = ((class species *) current_selected_output->Get_molalities()[j].second)->moles / mass_water_aq_x;
 		}
 		if (!current_selected_output->Get_high_precision())
 		{
@@ -2786,7 +2770,7 @@ punch_activities(void)
 	{
 		la = -999.999;
 		if (current_selected_output->Get_activities()[j].second != NULL
-			&& ((struct species *) current_selected_output->Get_activities()[j].second)->in == TRUE)
+			&& ((class species *) current_selected_output->Get_activities()[j].second)->in == TRUE)
 		{
 			/*la = punch.activities[j].s->lm + punch.activities[j].s->lg; */
 			la = log_activity(current_selected_output->Get_activities()[j].first.c_str());
@@ -2823,7 +2807,7 @@ punch_pp_assemblage(void)
 		{
 			for (int j = 0; j < count_unknowns; j++)
 			{
-				if (x == NULL || x[j]->type != PP)
+				if (x.size() == 0 || x[j]->type != PP)
 					continue;
 				//cxxPPassemblageComp * comp_ptr = pp_assemblage_ptr->Find(x[j]->pp_assemblage_comp_name);
 				cxxPPassemblageComp * comp_ptr = (cxxPPassemblageComp * ) x[j]->pp_assemblage_comp_ptr;
@@ -3220,11 +3204,11 @@ punch_saturation_indices(void)
  */
 	//int i;
 	LDBLE si, iap;
-	struct rxn_token *rxn_ptr;
+	class rxn_token *rxn_ptr;
 
 	for (size_t i = 0; i < current_selected_output->Get_si().size(); i++)
 	{
-		if (current_selected_output->Get_si()[i].second == NULL || ((struct phase *) current_selected_output->Get_si()[i].second)->in == FALSE)
+		if (current_selected_output->Get_si()[i].second == NULL || ((class phase *) current_selected_output->Get_si()[i].second)->in == FALSE)
 		{
 			si = -999.999;
 		}
@@ -3234,12 +3218,12 @@ punch_saturation_indices(void)
  *   Print saturation index
  */
 			iap = 0.0;
-			for (rxn_ptr = ((struct phase *) current_selected_output->Get_si()[i].second)->rxn_x->token + 1;
+			for (rxn_ptr = &(((class phase *) current_selected_output->Get_si()[i].second)->rxn_x.token[0]) + 1;
 				 rxn_ptr->s != NULL; rxn_ptr++)
 			{
 				iap += rxn_ptr->s->la * rxn_ptr->coef;
 			}
-			si = -((struct phase *) current_selected_output->Get_si()[i].second)->lk + iap;
+			si = -((class phase *) current_selected_output->Get_si()[i].second)->lk + iap;
 		}
 		if (!current_selected_output->Get_high_precision())
 		{
@@ -3338,14 +3322,14 @@ punch_user_punch(void)
 	if (current_user_punch == NULL || !current_selected_output->Get_user_punch())
 		return OK;
 
-	struct rate * user_punch = current_user_punch->Get_rate();
+	class rate * user_punch = current_user_punch->Get_rate();
 
-	if (user_punch->commands == NULL)
+	if (user_punch->commands.c_str() == 0)
 		return (OK);
 	if (user_punch->new_def == TRUE)
 	{
 		if (basic_compile
-			(user_punch->commands, &user_punch->linebase,
+			(user_punch->commands.c_str(), &user_punch->linebase,
 			 &user_punch->varbase, &user_punch->loopbase) != 0)
 		{
 			error_msg("Fatal Basic error in USER_PUNCH.", STOP);
@@ -3534,7 +3518,7 @@ punch_user_graph(void)
 	if (chart->Get_rate_new_def())
 	{
 		if (basic_compile
-			(chart->Get_user_graph()->commands, &chart->Get_user_graph()->linebase,
+			(chart->Get_user_graph()->commands.c_str(), &chart->Get_user_graph()->linebase,
 			 &chart->Get_user_graph()->varbase, &chart->Get_user_graph()->loopbase) != 0)
 		{
 			error_msg("Fatal Basic error in USER_GRAPH.", STOP);
@@ -3601,47 +3585,38 @@ print_alkalinity(void)
  *   Prints description of solution, uses array species_list for
  *   order of aqueous species.
  */
-	int i, j;
-	struct species_list *alk_list;
-	int count_alk_list;
+	int j;
+	std::vector<class species_list> alk_list;
 	LDBLE min;
 
 	if (pr.alkalinity == FALSE || pr.all == FALSE)
 		return (OK);
 	print_centered("Distribution of alkalinity");
-	alk_list =
-		(struct species_list *)
-		PHRQ_malloc((size_t) (count_s_x * sizeof(struct species_list)));
-	if (alk_list == NULL)
-	{
-		malloc_error();
-		return (OK);
-	}
+	alk_list.clear();
 	j = 0;
-	for (i = 0; i < count_s_x; i++)
+	for (size_t i = 0; i < this->s_x.size(); i++)
 	{
 		if (s_x[i]->alk == 0.0)
 			continue;
+		alk_list.resize(alk_list.size() + 1);
 		alk_list[j].master_s = s_hplus;
 		alk_list[j].s = s_x[i];
 		alk_list[j].coef = s_x[i]->alk;
 		j++;
 	}
-	count_alk_list = j;
 	min = fabs(censor * total_alkalinity / mass_water_aq_x);
-	if (count_alk_list > 0)
+	if (alk_list.size() > 0)
 	{
 		output_msg(sformatf("\t%26s%11.3e\n\n",
 				   "Total alkalinity (eq/kgw)  = ",
 				   (double) (total_alkalinity / mass_water_aq_x)));
 		output_msg(sformatf("\t%-15s%12s%12s%10s\n\n", "Species",
 				   "Alkalinity", "Molality", "Alk/Mol"));
-		qsort(&alk_list[0], (size_t) count_alk_list,
-			  (size_t) sizeof(struct species_list), species_list_compare_alk);
-		for (i = 0; i < count_alk_list; i++)
+		if (alk_list.size() > 1) qsort(&alk_list[0], alk_list.size(),
+			  (size_t) sizeof(class species_list), species_list_compare_alk);
+		for (size_t i = 0; i < alk_list.size(); i++)
 		{
-			if (fabs
-				(alk_list[i].s->alk * (alk_list[i].s->moles) /
+			if (fabs(alk_list[i].s->alk * (alk_list[i].s->moles) /
 				 mass_water_aq_x) < min)
 				continue;
 			output_msg(sformatf("\t%-15s%12.3e%12.3e%10.2f\n",
@@ -3654,7 +3629,6 @@ print_alkalinity(void)
 	}
 
 	output_msg(sformatf("\n"));
-	alk_list = (struct species_list *) free_check_null(alk_list);
 	return (OK);
 }
 
diff --git a/read.cpp b/read.cpp
index 405cb7d8..4ade4fe4 100644
--- a/read.cpp
+++ b/read.cpp
@@ -19,13 +19,21 @@
 #include "SelectedOutput.h"
 #include "UserPunch.h"
 
+#if defined(PHREEQCI_GUI)
+#ifdef _DEBUG
+#define new DEBUG_NEW
+#undef THIS_FILE
+static char THIS_FILE[] = __FILE__;
+#endif
+#endif
+
 /* ---------------------------------------------------------------------- */
 int Phreeqc::
 read_input(void)
 /* ---------------------------------------------------------------------- */
 {
 	int i, j, l;
-	char *ptr;
+	const char* cptr;
 	char token[2 * MAX_LENGTH];
 #define LAST_C_KEYWORD 61
 
@@ -45,7 +53,7 @@ read_input(void)
 	Rxn_new_ss_assemblage.clear();
 	Rxn_new_surface.clear();
 	Rxn_new_temperature.clear();   // not used
-	phrq_io->Set_echo_on(true);    // **appt
+	phrq_io->Set_echo_on(true);
 /*
  *  Initialize keyword counters
  */
@@ -67,7 +75,7 @@ read_input(void)
 	save.surface = FALSE;
 	save.gas_phase = FALSE;
 	save.ss_assemblage = FALSE;
-	title_x = (char *) free_check_null(title_x);
+	title_x.clear(); 
 
 	while ((i =	check_line("Subroutine Read", FALSE, TRUE, TRUE, TRUE)) != KEYWORD)
 	{
@@ -252,19 +260,17 @@ read_input(void)
 			}
 			else
 			{
-				ptr = line;
-				copy_token(token, &ptr, &l);
+				cptr = line;
+				copy_token(token, &cptr, &l);
 #if defined(SWIG_SHARED_OBJ)
 				warning_msg("DATABASE keyword is ignored by IPhreeqc.");
 #else
-				
-				user_database = (char *) free_check_null(user_database);
-				user_database = string_duplicate(ptr);
-				if (string_trim(user_database) == EMPTY)
+				user_database = cptr;
+				string_trim(user_database);
+				if (user_database.size() == 0)
 				{
 					error_msg("DATABASE file name is missing.", CONTINUE);
 					input_error++;
-					user_database = (char *) free_check_null(user_database);
 				}
 				first_read_input = FALSE;
 #endif
@@ -393,17 +399,16 @@ read_exchange_species(void)
 	int i;
 	int association;
 	char token[MAX_LENGTH];
-	char *ptr;
-	struct phase *phase_ptr;
+	const char* cptr;
+	class phase *phase_ptr;
 
-	struct species *s_ptr;
-	struct elt_list *next_elt;
-	struct rxn_token *token_ptr;
+	class species *s_ptr;
+	const class elt_list *next_elt;
 	//LDBLE exchange_coef;
 	LDBLE offset;
 
 	int return_value, opt, opt_save;
-	char *next_char;
+	const char* next_char;
 	const char *opt_list[] = {
 		"no_check",				/* 0 */
 		"check",				/* 1 */
@@ -496,11 +501,10 @@ read_exchange_species(void)
 			paren_count = 0;
 			copy_token(token, &next_char, &i);
 			s_ptr->mole_balance = string_hsave(token);
-			ptr = token;
-			get_secondary_in_species(&ptr, 1.0);
-			s_ptr->next_secondary =
-				(struct elt_list *) free_check_null(s_ptr->next_secondary);
-			s_ptr->next_secondary = elt_list_save();
+			cptr = token;
+			get_secondary_in_species(&cptr, 1.0);
+			s_ptr->next_secondary.clear();
+			s_ptr->next_secondary = elt_list_vsave();
 /* debug
 			for (i = 0; i < count_elts; i++) {
 				output_msg(sformatf("%s\t%f\n", elt_list[i].elt->name,
@@ -634,118 +638,68 @@ read_exchange_species(void)
 			break;
 		case 16:				/* add_logk */
 		case 17:				/* add_log_k */
+		{
 			if (s_ptr == NULL)
 			{
 				error_string = sformatf(
-						"No reaction defined before option, %s.",
-						opt_list[opt]);
+					"No reaction defined before option, %s.",
+					opt_list[opt]);
 				error_msg(error_string, CONTINUE);
 				input_error++;
 				break;
 			}
-			if (s_ptr->count_add_logk == 0)
-			{
-				s_ptr->add_logk =
-					(struct name_coef *)
-					PHRQ_malloc(sizeof(struct name_coef));
-				if (s_ptr->add_logk == NULL)
-				{
-					malloc_error();
-					return (OK);
-				}
-			}
-			else
-			{
-				s_ptr->add_logk =
-					(struct name_coef *) PHRQ_realloc(s_ptr->add_logk,
-													  (size_t) ((s_ptr->
-																 count_add_logk
-																 +
-																 1) *
-																sizeof
-																(struct
-																 name_coef)));
-				if (s_ptr->add_logk == NULL)
-				{
-					malloc_error();
-					return (OK);
-				}
-			}
+			size_t count_add_logk = s_ptr->add_logk.size();
+			s_ptr->add_logk.resize(count_add_logk + 1);
 			/* read name */
 			if (copy_token(token, &next_char, &i) == EMPTY)
 			{
 				input_error++;
 				error_string = sformatf(
-						"Expected the name of a NAMED_EXPRESSION.");
+					"Expected the name of a NAMED_EXPRESSION.");
 				error_msg(error_string, CONTINUE);
 				break;
 			}
-			s_ptr->add_logk[s_ptr->count_add_logk].name = string_hsave(token);
+			s_ptr->add_logk[count_add_logk].name = string_hsave(token);
 			/* read coef */
 			i = sscanf(next_char, SCANFORMAT,
-					   &s_ptr->add_logk[s_ptr->count_add_logk].coef);
+				&s_ptr->add_logk[count_add_logk].coef);
 			if (i <= 0)
 			{
-				s_ptr->add_logk[s_ptr->count_add_logk].coef = 1;
+				s_ptr->add_logk[count_add_logk].coef = 1;
 			}
-			s_ptr->count_add_logk++;
 			opt_save = OPTION_DEFAULT;
-			break;
+		}
+		break;
 		case 18:				/* add_constant */
+		{
 			if (s_ptr == NULL)
 			{
 				error_string = sformatf(
-						"No reaction defined before option, %s.",
-						opt_list[opt]);
+					"No reaction defined before option, %s.",
+					opt_list[opt]);
 				error_msg(error_string, CONTINUE);
 				input_error++;
 				break;
 			}
-			if (s_ptr->count_add_logk == 0)
-			{
-				s_ptr->add_logk =
-					(struct name_coef *)
-					PHRQ_malloc(sizeof(struct name_coef));
-				if (s_ptr->add_logk == NULL)
-				{
-					malloc_error();
-					return (OK);
-				}
-			}
-			else
-			{
-				s_ptr->add_logk =
-					(struct name_coef *) PHRQ_realloc(s_ptr->add_logk,
-													  (size_t) ((s_ptr->
-																 count_add_logk
-																 +
-																 1) *
-																sizeof
-																(struct
-																 name_coef)));
-				if (s_ptr->add_logk == NULL)
-				{
-					malloc_error();
-					return (OK);
-				}
-			}
+			size_t count_add_logk = s_ptr->add_logk.size();
+			s_ptr->add_logk.resize(count_add_logk + 1);
 			i = sscanf(next_char, SCANFORMAT,
-					   &s_ptr->add_logk[s_ptr->count_add_logk].coef);
+				&s_ptr->add_logk[count_add_logk].coef);
 			if (i <= 0)
 			{
 				input_error++;
 				error_string = sformatf(
-						"Expected the constant to add for log_K definition.");
+					"Expected the constant to add for log_K definition.");
 				error_msg(error_string, CONTINUE);
 				break;
 			}
 			/* set name */
-			s_ptr->add_logk[s_ptr->count_add_logk].name =
+			s_ptr->add_logk[count_add_logk].name =
 				string_hsave("XconstantX");
 			/* read coef */
-			s_ptr->count_add_logk++;
 			opt_save = OPTION_DEFAULT;
-			break;
+		}
+		break;
 		case 19:            /* vm, molar volume */
 			if (s_ptr == NULL)
 			{
@@ -762,31 +716,32 @@ read_exchange_species(void)
 			break;
 
 		case OPTION_DEFAULT:
-/*
- *   Get exchange species information and parse equation
- */
+			/*
+			 *   Get exchange species information and parse equation
+			 */
+		{
 			s_ptr = NULL;
-			if (parse_eq(line, &next_elt, association) == ERROR)
+			std::vector<class elt_list> new_elt_list;
+			if (parse_eq(line, new_elt_list, association) == ERROR)
 			{
-				parse_error++;
-				error_msg("Parsing equation.", CONTINUE);
-				error_msg(line_save, CONTINUE);
-				break;
-			}
-/*
- *   Get pointer to each species in the reaction, store new species if necessary
- */
-			trxn.token[0].s =
-				s_store(trxn.token[0].name, trxn.token[0].z, TRUE);
+					parse_error++;
+					error_msg("Parsing equation.", CONTINUE);
+					error_msg(line_save, CONTINUE);
+					break;
+				}
+			/*
+			 *   Get pointer to each species in the reaction, store new species if necessary
+			 */
+			trxn.token[0].s = s_store(trxn.token[0].name, trxn.token[0].z, TRUE);
 			for (i = 1; i < count_trxn; i++)
 			{
-				trxn.token[i].s =
-					s_store(trxn.token[i].name, trxn.token[i].z, FALSE);
+				trxn.token[i].s = s_store(trxn.token[i].name, trxn.token[i].z, FALSE);
 			}
-/*
- *   Save element list and carbon, hydrogen, and oxygen in species
- */
-			trxn.token[0].s->next_elt = next_elt;
+			/*
+			 *   Save element list and carbon, hydrogen, and oxygen in species
+			 */
+			trxn.token[0].s->next_elt = new_elt_list;
+			next_elt = &trxn.token[0].s->next_elt[0];
 			for (; next_elt->elt != NULL; next_elt++)
 			{
 				if (strcmp(next_elt->elt->name, "C") == 0)
@@ -802,57 +757,31 @@ read_exchange_species(void)
 					trxn.token[0].s->o = next_elt->coef;
 				}
 			}
-#ifdef SKIP
-			// Need to do this in tidy species in case X- is not first species read.
-/*
- *   Find valence of cation from coefficients of reaction components
- *   Changed to be coefficient of exchanger
- */
-			exchange_coef = 0.0;
-			for (i = 1; i < count_trxn; i++)
-			{
-				if (trxn.token[i].s->type == EX)
-				{
-					exchange_coef = trxn.token[i].coef;
-				}
-			}
-			trxn.token[0].s->equiv = exchange_coef;
-#endif
-/*
- *   Malloc space for species reaction
- */
-			trxn.token[0].s->rxn = rxn_alloc(count_trxn + 1);
-/*
- *   Copy reaction to reaction for species
- */
-			token_ptr = trxn.token[0].s->rxn->token;
-			for (i = 0; i < count_trxn; i++)
-			{
-				token_ptr[i].s = trxn.token[i].s;
-				token_ptr[i].coef = trxn.token[i].coef;
-			}
-			token_ptr[i].s = NULL;
-/*
- *   Set type for species
- */
+			/*
+			 *   Copy reaction to reaction for species
+			 */
+			trxn_copy(trxn.token[0].s->rxn);
+			/*
+			 *   Set type for species
+			 */
 			trxn.token[0].s->type = EX;
 			s_ptr = trxn.token[0].s;
-/*
- *   Set gamma data
- */
+			/*
+			 *   Set gamma data
+			 */
 			s_ptr->gflag = 4;
 			s_ptr->exch_gflag = 3;
 			s_ptr->dha = 0.0;
 			s_ptr->dhb = 0.0;
 			opt_save = OPTION_DEFAULT;
-/*
- *  Save as a phase for inverse modeling only
- */
+			/*
+			 *  Save as a phase for inverse modeling only
+			 */
 			phase_ptr = phase_store(s_ptr->name);
 			if (phase_ptr == NULL)
 			{
 				input_error++;
-				error_string = sformatf( "Copying exchange to phases.");
+				error_string = sformatf("Copying exchange to phases.");
 				error_msg(error_string, CONTINUE);
 			}
 			else
@@ -860,10 +789,11 @@ read_exchange_species(void)
 				phase_ptr->formula = s_ptr->name;
 				phase_ptr->check_equation = FALSE;
 				phase_ptr->type = EX;
-				phase_ptr->next_elt = elt_list_dup(s_ptr->next_elt);
-				phase_ptr->rxn = rxn_dup(s_ptr->rxn);
+				phase_ptr->next_elt = s_ptr->next_elt;
+				phase_ptr->rxn = s_ptr->rxn;
 			}
-			break;
+		}
+		break;
 		}
 		if (return_value == EOF || return_value == KEYWORD)
 			break;
@@ -888,13 +818,11 @@ read_exchange(void)
  *	 ERROR   if error occurred reading data
  *
  */
-	int n_user, n_user_end;
+	int n_user;
 	LDBLE conc;
-	char *ptr;
-	char *description;
-
+	const char* cptr;
 	int return_value, opt;
-	char *next_char;
+	const char* next_char;
 	const char *opt_list[] = {
 		"equilibrate",			/* 0 */
 		"equil",				/* 1 */
@@ -910,22 +838,15 @@ read_exchange(void)
  *    Z	 Manganite		('equi' or 'kine')      0.25
  *    ^Name     ^equi or kinetic mineral ^switch		  ^prop.factor
  */
-/*
- *   Read exchange number and description
- */
-
-	ptr = line;
-	read_number_description(ptr, &n_user, &n_user_end, &description);
 /*
  *   Default values + n_user, description
  */
 	cxxExchange temp_exchange;
+	cptr = line;
+	temp_exchange.read_number_description(cptr);
+	n_user = temp_exchange.Get_n_user();
 	cxxExchComp *comp_ptr = NULL;
 	temp_exchange.Set_new_def(true);
-	temp_exchange.Set_n_user(n_user);
-	temp_exchange.Set_n_user_end(n_user_end);
-	temp_exchange.Set_description(description);
-	free_check_null(description);
 /*
  *   Set use data
  */
@@ -967,7 +888,7 @@ read_exchange(void)
 				if (i == DIGIT)
 				{
 					int n_solution;
-					sscanf(token.c_str(), "%d", &n_solution);
+					(void)sscanf(token.c_str(), "%d", &n_solution);
 					temp_exchange.Set_n_solution(n_solution);
 					temp_exchange.Set_new_def(true);
 					temp_exchange.Set_solution_equilibria(true);
@@ -993,8 +914,8 @@ read_exchange(void)
 		case OPTION_DEFAULT:
 			{
 				std::string token;
-				ptr = line;
-				int i = copy_token(token, &ptr);
+				cptr = line;
+				int i = copy_token(token, &cptr);
 				/*
 				*   Species formula is stored in token
 			    */
@@ -1007,13 +928,13 @@ read_exchange(void)
 					input_error++;
 					break;
 				}
-				cxxExchComp temp_comp;
+				cxxExchComp temp_comp(this->phrq_io);
 				temp_exchange.Get_exchange_comps().push_back(temp_comp);
 				comp_ptr = &(temp_exchange.Get_exchange_comps().back());
 				comp_ptr->Set_formula(token.c_str());
-				prev_next_char = ptr;
+				prev_next_char = cptr;
 				std::string token1;
-				i = copy_token(token1, &ptr);
+				i = copy_token(token1, &cptr);
 				if (i == DIGIT)
 				{
 					/*
@@ -1030,12 +951,12 @@ read_exchange(void)
 						input_error++;
 						break;
 					}
-					prev_next_char = ptr;
-					int j = copy_token(token1, &ptr);
+					prev_next_char = cptr;
+					int j = copy_token(token1, &cptr);
 					if (j == UPPER || j == LOWER)
 					{
 						comp_ptr->Set_rate_name(token1.c_str());
-						if (copy_token(token1, &ptr) != DIGIT)
+						if (copy_token(token1, &cptr) != DIGIT)
 						{
 							error_string = sformatf(
 								"Expected a coefficient to relate exchange to kinetic reaction, but found:\n %s",
@@ -1045,7 +966,7 @@ read_exchange(void)
 							break;
 						}
 						LDBLE p;
-						sscanf(token1.c_str(), SCANFORMAT, &p);
+						(void)sscanf(token1.c_str(), SCANFORMAT, &p);
 						comp_ptr->Set_phase_proportion(p);
 					}
 					/*
@@ -1057,8 +978,8 @@ read_exchange(void)
 
 					/* exchanger conc. is related to mineral or kinetics */
 					comp_ptr->Set_phase_name(token1.c_str());
-					prev_next_char = ptr;
-					int j = copy_token(token1, &ptr);
+					prev_next_char = cptr;
+					int j = copy_token(token1, &cptr);
 					if (j != DIGIT)
 					{
 						if (token1[0] == 'K' || token1[0] == 'k')
@@ -1075,8 +996,8 @@ read_exchange(void)
 							input_error++;
 							break;
 						}
-						prev_next_char = ptr;
-						j = copy_token(token1, &ptr);
+						prev_next_char = cptr;
+						j = copy_token(token1, &cptr);
 					}
 
 
@@ -1090,7 +1011,7 @@ read_exchange(void)
 						break;
 					}
 					LDBLE p;
-					sscanf(token1.c_str(), SCANFORMAT, &p);
+					(void)sscanf(token1.c_str(), SCANFORMAT, &p);
 					comp_ptr->Set_phase_proportion(p);
 					/* real conc must be defined in tidy_model */
 					conc = 1.0;
@@ -1109,22 +1030,19 @@ read_exchange(void)
 			    */
 				count_elts = 0;
 				paren_count = 0;
-				char * formula = string_duplicate(token.c_str());
-				ptr = formula;
-				get_elts_in_species(&ptr, conc);
+				std::string formula = token.c_str();
+				cptr = formula.c_str();
+				get_elts_in_species(&cptr, conc);
 				
 				/*
 				*   save formula for adjusting number of exchange sites
 			    */
-				ptr = formula;
-				char *name = string_duplicate(token.c_str());
-				name[0] = '\0';
+				cptr = formula.c_str();
+				std::string name;
 				LDBLE z;
 				int l;
-				get_token(&ptr, name, &z, &l);
+				get_token(&cptr, name, &z, &l);
 				comp_ptr->Set_formula_z(z);
-				free_check_null(formula);
-				free_check_null(name);
 				/*
 				*   Save elt_list
 			    */
@@ -1149,11 +1067,11 @@ read_exchange_master_species(void)
  *   Reads master species data from data file or input file
  */
 	int j, l;
-	char *ptr, *ptr1;
+	const char* cptr, *cptr1;
 	LDBLE l_z;
-	struct element *elts_ptr;
-	struct species *s_ptr;
-	char token[MAX_LENGTH], token1[MAX_LENGTH];
+	class element *elts_ptr;
+	class species *s_ptr;
+	char token[MAX_LENGTH];
 	for (;;)
 	{
 		j = check_line("Exchange species equation", FALSE, TRUE, TRUE, TRUE);
@@ -1164,11 +1082,11 @@ read_exchange_master_species(void)
 /*
  *   Get element name with valence, allocate space, store
  */
-		ptr = line;
+		cptr = line;
 /*
  *   Get element name and save pointer to character string
  */
-		if (copy_token(token, &ptr, &l) != UPPER && token[0] != '[')
+		if (copy_token(token, &cptr, &l) != UPPER && token[0] != '[')
 		{
 			parse_error++;
 			error_msg("Reading element for master species.", CONTINUE);
@@ -1177,8 +1095,8 @@ read_exchange_master_species(void)
 		}
 		/*
 		   if (token[0] == '[') {
-		   ptr1 = token;
-		   get_elt(&ptr, element, &l);
+		   cptr1 = token;
+		   get_elt(&cptr, element, &l);
 		   strcpy(token, element);
 		   }
 		 */
@@ -1190,11 +1108,8 @@ read_exchange_master_species(void)
 /*
  *   Increase pointer array, if necessary,  and malloc space
  */
-		if (count_master >= max_master)
-		{
-			space((void **) ((void *) &master), count_master + 1,
-				  &max_master, sizeof(struct master *));
-		}
+		size_t count_master = master.size();
+		master.resize(count_master + 1);
 		master[count_master] = master_alloc();
 /*
  *   Set type to EX
@@ -1207,7 +1122,7 @@ read_exchange_master_species(void)
 /*
  *   Save pointer to species data for master species
  */
-		if ((copy_token(token, &ptr, &l) != UPPER) &&
+		if ((copy_token(token, &cptr, &l) != UPPER) &&
 			token[0] != '[' && (strcmp_nocase_arg1(token, "e-") != 0))
 		{
 			parse_error++;
@@ -1222,9 +1137,10 @@ read_exchange_master_species(void)
 		}
 		else
 		{
-			ptr1 = token;
-			get_token(&ptr1, token1, &l_z, &l);
-			master[count_master]->s = s_store(token1, l_z, FALSE);
+			cptr1 = token;
+			std::string token1;
+			get_token(&cptr1, token1, &l_z, &l);
+			master[count_master]->s = s_store(token1.c_str(), l_z, FALSE);
 		}
 /*
  *   MAKE LISTS OF PRIMARY AND SECONDARY MASTER SPECIES
@@ -1235,13 +1151,6 @@ read_exchange_master_species(void)
 			elts_ptr = element_store(master[count_master]->elt->name);
 			elts_ptr->gfw = 0.0;
 		}
-
-		count_master++;
-		if (count_master >= max_master)
-		{
-			space((void **) ((void *) &master), count_master, &max_master,
-				  sizeof(struct master *));
-		}
 	}
 	return (j);
 }
@@ -1264,13 +1173,12 @@ read_gas_phase(void)
  *
  */
 	int i, j, l;
-	int n_user, n_user_end;
-	char *ptr;
-	char *description;
+	int n_user;
+	const char* cptr;
 	char token[MAX_LENGTH];
-	cxxGasPhase temp_gas_phase;
+	cxxGasPhase temp_gas_phase(this->phrq_io);
 	int return_value, opt;
-	char *next_char;
+	const char* next_char;
 	const char *opt_list[] = {
 		"pressure",				/* 0 */
 		"volume",				/* 1 */
@@ -1283,17 +1191,11 @@ read_gas_phase(void)
 		"equil"					/* 8 */
 	};
 	int count_opt_list = 9;
-/*
- *   Read gas_phase number
- */
-	ptr = line;
-	read_number_description(ptr, &n_user, &n_user_end, &description);
 
-	temp_gas_phase.Set_n_user(n_user);
-	temp_gas_phase.Set_n_user_end(n_user_end);
-	temp_gas_phase.Set_description(description);
+	cptr = line;
+	temp_gas_phase.read_number_description(cptr);
+	n_user = temp_gas_phase.Get_n_user();
 	temp_gas_phase.Set_new_def(true);
-	free_check_null(description);
 /*
  *   Set use data to first read
  */
@@ -1323,11 +1225,11 @@ read_gas_phase(void)
 			error_msg(line_save, CONTINUE);
 			break;
 		case 0:				/* pressure */
-			sscanf(next_char, SCANFORMAT, &dummy);
+			(void)sscanf(next_char, SCANFORMAT, &dummy);
 			temp_gas_phase.Set_total_p(dummy);
 			break;
 		case 1:				/* Volume */
-			sscanf(next_char, SCANFORMAT, &dummy);
+			(void)sscanf(next_char, SCANFORMAT, &dummy);
 			temp_gas_phase.Set_volume(dummy);
 			break;
 		case 2:				/* Temperature */
@@ -1355,7 +1257,7 @@ read_gas_phase(void)
 				i = copy_token(token, &next_char, &l);
 				if (i == DIGIT)
 				{
-					sscanf(token, "%d", &l);
+					(void)sscanf(token, "%d", &l);
 					temp_gas_phase.Set_n_solution(l);
 					temp_gas_phase.Set_new_def(true);
 					temp_gas_phase.Set_solution_equilibria(true);
@@ -1378,10 +1280,10 @@ read_gas_phase(void)
 				/*
 				*   Read name
 				*/
-				ptr = line;
-				copy_token(token, &ptr, &l);
+				cptr = line;
+				copy_token(token, &cptr, &l);
 				temp_comp.Set_phase_name(token);
-				if ((j = copy_token(token, &ptr, &l)) == EMPTY)
+				if ((j = copy_token(token, &cptr, &l)) == EMPTY)
 				{
 					temp_comp.Set_p_read(NAN);
 					temp_gas_phase.Get_gas_comps().push_back(temp_comp);
@@ -1452,12 +1354,12 @@ read_inverse(void)
  */
 	int n, j;
 	int n_user, n_user_end;
-	char *ptr;
+	const char* cptr;
 	char *description;
 	LDBLE range_max, inv_tol, water_uncertainty;
 
 	int return_value, opt, opt_save;
-	char *next_char;
+	const char* next_char;
 	const char *opt_list[] = {
 		"solutions",			/* 0 */
 		"uncertainty",			/* 1 */
@@ -1489,11 +1391,11 @@ read_inverse(void)
 	};
 	int count_opt_list = 27;
 
-	ptr = line;
+	cptr = line;
 /*
  *   Read solution number and description
  */
-	read_number_description(ptr, &n_user, &n_user_end, &description);
+	read_number_description(cptr, &n_user, &n_user_end, &description);
 /*
  *   Malloc space for solution data
  */
@@ -1513,10 +1415,6 @@ read_inverse(void)
 	inverse[n].tolerance = 1e-10;
 	inverse[n].minimal = FALSE;
 	inverse[n].description = description;
-	inverse[n].count_uncertainties = 1;
-	inverse[n].uncertainties[0] = 0.05;
-	inverse[n].count_ph_uncertainties = 1;
-	inverse[n].ph_uncertainties[0] = 0.05;
 	inverse[n].water_uncertainty = 0.0;
 	inverse[n].mineral_water = TRUE;
 	inverse[n].mp = FALSE;
@@ -1553,17 +1451,13 @@ read_inverse(void)
 			break;
 		case 0:				/* solutions */
 		case 10:				/* solution */
-			inverse[n].solns =
-				read_list_ints(&next_char, &inverse[n].count_solns, TRUE);
+			read_vector_ints(&next_char, inverse[n].solns, TRUE);
+			inverse[n].count_solns = (int)inverse[n].solns.size();
 			opt_save = OPTION_ERROR;
 			break;
 		case 1:				/* uncertainty */
 		case 2:				/* uncertainties */
-			inverse[n].uncertainties =
-				(LDBLE *) free_check_null(inverse[n].uncertainties);
-			inverse[n].uncertainties =
-				read_list_doubles(&next_char,
-								  &inverse[n].count_uncertainties);
+			read_vector_doubles(&next_char, inverse[n].uncertainties);
 			opt_save = OPTION_ERROR;
 			break;
 		case 3:				/* balances */
@@ -1611,10 +1505,8 @@ read_inverse(void)
 		case 16:				/* force */
 		case 17:				/* force_solution */
 		case 18:				/* force_solutions */
-			inverse[n].force_solns =
-				(int *) free_check_null(inverse[n].force_solns);
-			inverse[n].force_solns =
-				read_list_t_f(&next_char, &inverse[n].count_force_solns);
+			inverse[n].force_solns.clear();
+			read_vector_t_f(&next_char, inverse[n].force_solns);
 			opt_save = OPTION_ERROR;
 			break;
 		case 19:				/* isotope values */
@@ -1645,29 +1537,35 @@ read_inverse(void)
 			opt_save = OPTION_ERROR;
 			break;
 		case 25:				/* lon_netpath */
-			/*copy_token(file_name, &next_char, &l); */
-			if (string_trim(next_char) != EMPTY)
+		{
+			std::string temp_name(next_char);
+			string_trim(temp_name);
+			if (temp_name.size() > 0)
 			{
-				inverse[n].netpath = string_hsave(next_char);
+				inverse[n].netpath = string_hsave(temp_name.c_str());
 			}
 			else
 			{
 				inverse[n].netpath = string_hsave("netpath");
 			}
 			opt_save = OPTION_ERROR;
-			break;
+		}
+		break;
 		case 26:				/* pat_netpath */
-			/*copy_token(file_name, &next_char, &l); */
-			if (string_trim(next_char) != EMPTY)
+		{
+			std::string temp_name(next_char);
+			string_trim(temp_name);
+			if (temp_name.size() > 0)
 			{
-				inverse[n].pat = string_hsave(next_char);
+				inverse[n].pat = string_hsave(temp_name.c_str());
 			}
 			else
 			{
 				inverse[n].pat = string_hsave("netpath");
 			}
 			opt_save = OPTION_ERROR;
-			break;
+		}
+		break;
 		}
 		if (return_value == EOF || return_value == KEYWORD)
 			break;
@@ -1677,28 +1575,25 @@ read_inverse(void)
  */
 	if (inverse[n].count_solns == 0)
 	{
-		inverse[n].solns = (int *) PHRQ_malloc(2 * sizeof(int));
-		if (inverse[n].solns == NULL)
-			malloc_error();
-		inverse[n].solns[0] = 1;
-		inverse[n].solns[1] = 2;
+		inverse[n].solns.push_back(1);
+		inverse[n].solns.push_back(2);
 		inverse[n].count_solns = 2;
 	}
 /*
  *   Sort isotopes
  */
-	if (inverse[n].count_isotopes > 0)
+	if (inverse[n].isotopes.size() > 1)
 	{
-		qsort(inverse[n].isotopes,
-			  (size_t) inverse[n].count_isotopes,
-			  (size_t) sizeof(struct inv_isotope), inverse_isotope_compare);
+		qsort(&inverse[n].isotopes[0],
+			  inverse[n].isotopes.size(),
+			  sizeof(class inv_isotope), inverse_isotope_compare);
 	}
 
-	if (inverse[n].count_i_u > 0)
+	if (inverse[n].i_u.size() > 1)
 	{
-		qsort(inverse[n].i_u,
-			  (size_t) inverse[n].count_i_u,
-			  (size_t) sizeof(struct inv_isotope), inverse_isotope_compare);
+		qsort(&inverse[n].i_u[0],
+			  inverse[n].i_u.size(),
+			  (size_t) sizeof(class inv_isotope), inverse_isotope_compare);
 	}
 
 	return (return_value);
@@ -1706,15 +1601,15 @@ read_inverse(void)
 
 /* ---------------------------------------------------------------------- */
 int Phreeqc::
-read_inv_balances(struct inverse *inverse_ptr, char *ptr)
+read_inv_balances(class inverse *inverse_ptr, const char* cptr)
 /* ---------------------------------------------------------------------- */
 {
-	int j, l, count;
+	int j, l;
 	char token[MAX_LENGTH];
 /*
  *   Read element name
  */
-	j = copy_token(token, &ptr, &l);
+	j = copy_token(token, &cptr, &l);
 	if (j == EMPTY)
 	{
 		return (OK);
@@ -1727,52 +1622,40 @@ read_inv_balances(struct inverse *inverse_ptr, char *ptr)
 	}
 	else if (strcmp_nocase_arg1(token, "ph") != 0)
 	{
-		inverse_ptr->elts =
-			(struct inv_elts *) PHRQ_realloc(inverse_ptr->elts,
-											 (size_t) (inverse_ptr->
-													   count_elts +
-													   1) *
-											 sizeof(struct inv_elts));
-		if (inverse_ptr->elts == NULL)
-			malloc_error();
+		size_t count_elts = inverse_ptr->elts.size();
+		inverse_ptr->elts.resize(count_elts + 1);
 		replace("(+", "(", token);
-		inverse_ptr->elts[inverse_ptr->count_elts].name = string_hsave(token);
+		inverse_ptr->elts[count_elts].name = string_hsave(token);
 /*
  *   Read element uncertainties
  */
-		inverse_ptr->elts[inverse_ptr->count_elts].uncertainties =
-			read_list_doubles(&ptr, &count);
-		inverse_ptr->elts[inverse_ptr->count_elts].count_uncertainties =
-			count;
-		inverse_ptr->count_elts++;
+		read_vector_doubles(&cptr, inverse_ptr->elts[count_elts].uncertainties);
 	}
 	else if (strcmp_nocase_arg1(token, "ph") == 0)
 	{
-		inverse_ptr->ph_uncertainties =
-			(LDBLE *) free_check_null(inverse_ptr->ph_uncertainties);
-		inverse_ptr->ph_uncertainties = read_list_doubles(&ptr, &count);
-		inverse_ptr->count_ph_uncertainties = count;
+		inverse_ptr->ph_uncertainties.clear();
+		read_vector_doubles(&cptr, inverse_ptr->ph_uncertainties);
 	}
 	return (OK);
 }
 
 /* ---------------------------------------------------------------------- */
 int Phreeqc::
-read_inv_isotopes(struct inverse *inverse_ptr, char *ptr)
+read_inv_isotopes(class inverse *inverse_ptr, const char* cptr)
 /* ---------------------------------------------------------------------- */
 {
-	int i, j, l, l1, l2, count;
+	int i, j, l, l1, l2;
 	LDBLE isotope_number;
 	char token[MAX_LENGTH], token1[MAX_LENGTH];
-	char *ptr1, *ptr2;
+	const char* cptr1, *ptr2;
 	const char * redox_name, *element_name;
 /*
  *   Read element name
  */
-	ptr1 = ptr;
-	j = copy_token(token, &ptr1, &l);
+	cptr1 = cptr;
+	j = copy_token(token, &cptr1, &l);
 /*
- *   ptr1 is start of uncertainties
+ *   cptr1 is start of uncertainties
  */
 	if (j == EMPTY)
 	{
@@ -1813,121 +1696,89 @@ read_inv_isotopes(struct inverse *inverse_ptr, char *ptr)
 /*
  *  add element name to inv_ptr->isotopes
  */
-	for (i = 0; i < inverse_ptr->count_isotopes; i++)
+	for (i = 0; i < inverse_ptr->isotopes.size(); i++)
 	{
 		if (element_name == inverse_ptr->isotopes[i].elt_name)
 			break;
 	}
-	if (i == inverse_ptr->count_isotopes)
+	if (i == inverse_ptr->isotopes.size())
 	{
-		inverse_ptr->isotopes =
-			(struct inv_isotope *) PHRQ_realloc(inverse_ptr->isotopes,
-												(size_t) (inverse_ptr->
-														  count_isotopes +
-														  1) *
-												sizeof(struct inv_isotope));
-		if (inverse_ptr->isotopes == NULL)
-			malloc_error();
-		inverse_ptr->isotopes[inverse_ptr->count_isotopes].isotope_number =
-			isotope_number;
-		inverse_ptr->isotopes[inverse_ptr->count_isotopes].elt_name =
-			element_name;
-		inverse_ptr->isotopes[inverse_ptr->count_isotopes].uncertainties =
-			(LDBLE *) PHRQ_malloc((size_t) sizeof(LDBLE));
-		if (inverse_ptr->isotopes[inverse_ptr->count_isotopes].
-			uncertainties == NULL)
-			malloc_error();
-		inverse_ptr->count_isotopes++;
+		size_t count_isotopes = inverse_ptr->isotopes.size();
+		inverse_ptr->isotopes.resize(count_isotopes + 1);
+		inverse_ptr->isotopes[count_isotopes].isotope_number = isotope_number;
+		inverse_ptr->isotopes[count_isotopes].elt_name = element_name;
+		inverse_ptr->isotopes[count_isotopes].uncertainties.clear();
 	}
 /*
  *  add redox state name to inv_ptr->i_u
  */
-	inverse_ptr->i_u =
-		(struct inv_isotope *) PHRQ_realloc(inverse_ptr->i_u,
-											(size_t) (inverse_ptr->
-													  count_i_u +
-													  1) *
-											sizeof(struct inv_isotope));
-	if (inverse_ptr->i_u == NULL)
-	{
-		malloc_error();
-		return (OK);
-	}
-	inverse_ptr->i_u[inverse_ptr->count_i_u].elt_name = redox_name;
-	inverse_ptr->i_u[inverse_ptr->count_i_u].isotope_number = isotope_number;
+	size_t count_i_u = inverse_ptr->i_u.size();
+	inverse_ptr->i_u.resize(count_i_u + 1);
+	inverse_ptr->i_u[count_i_u].elt_name = redox_name;
+	inverse_ptr->i_u[count_i_u].isotope_number = isotope_number;
 /*
  *   Read isotope uncertainties
  */
-	inverse_ptr->i_u[inverse_ptr->count_i_u].uncertainties =
-		read_list_doubles(&ptr1, &count);
-	inverse_ptr->i_u[inverse_ptr->count_i_u].count_uncertainties = count;
-	inverse_ptr->count_i_u++;
+	read_vector_doubles(&cptr1, inverse_ptr->i_u[count_i_u].uncertainties);
 	return (OK);
 }
 /* ---------------------------------------------------------------------- */
 int Phreeqc::
-read_inv_phases(struct inverse *inverse_ptr, char *ptr)
+read_inv_phases(class inverse *inverse_ptr, const char* cptr)
 /* ---------------------------------------------------------------------- */
 {
 	int j, l;
 	char token[MAX_LENGTH], token1[MAX_LENGTH];
-	char *ptr1;
+	const char* cptr1;
 	std::vector <cxxSolutionIsotope> isotopes;
 /*
  *   Read phase name
  */
-	j = copy_token(token, &ptr, &l);
+	j = copy_token(token, &cptr, &l);
 	if (j == EMPTY)
 		return (OK);
-	inverse_ptr->phases =
-		(struct inv_phases *) PHRQ_realloc(inverse_ptr->phases,
-										   (size_t) (inverse_ptr->
-													 count_phases +
-													 1) *
-										   sizeof(struct inv_phases));
-	if (inverse_ptr->phases == NULL)
-		malloc_error();
-	inverse_ptr->phases[inverse_ptr->count_phases].name = string_hsave(token);
+
+	size_t count_phases = inverse_ptr->phases.size();
+	inverse_ptr->phases.resize(count_phases + 1);
+	inverse_ptr->phases[count_phases].name = string_hsave(token);
 /*
  *   Read constraint, force, and isotopes
  */
-	inverse_ptr->phases[inverse_ptr->count_phases].constraint = EITHER;
-	inverse_ptr->phases[inverse_ptr->count_phases].force = FALSE;
+	inverse_ptr->phases[count_phases].constraint = EITHER;
+	inverse_ptr->phases[count_phases].force = FALSE;
 	for (;;)
 	{
 		cxxSolutionIsotope temp_isotope;
-		j = copy_token(token, &ptr, &l);
+		j = copy_token(token, &cptr, &l);
 		if (j == EMPTY)
 			break;
 		strcpy(token1, token);
 		str_tolower(token1);
 		if (token1[0] == 'p')
 		{
-			inverse_ptr->phases[inverse_ptr->count_phases].constraint =
-				PRECIPITATE;
+			inverse_ptr->phases[count_phases].constraint = PRECIPITATE;
 		}
 		else if (token1[0] == 'd')
 		{
-			inverse_ptr->phases[inverse_ptr->count_phases].constraint =
-				DISSOLVE;
+			inverse_ptr->phases[count_phases].constraint = DISSOLVE;
 		}
 		else if (token[0] == 'f')
 		{
-			inverse_ptr->phases[inverse_ptr->count_phases].force = TRUE;
+			inverse_ptr->phases[count_phases].force = TRUE;
 		}
 		else if (j == DIGIT)
 		{
 /*
  *   read isotope data
  */
-			ptr1 = token;
+			cptr1 = token;
 
 			/* isotope number */
-			get_num(&ptr1, &dummy);
+			get_num(&cptr1, &dummy);
 			temp_isotope.Set_isotope_number(dummy);
-			if (ptr1[0] == '\0' || isupper((int) ptr1[0]) == FALSE)
+			if (cptr1[0] == '\0' || isupper((int) cptr1[0]) == FALSE)
 			{
-				error_string = sformatf( "Expecting element name: %s.", ptr1);
+				error_string = sformatf( "Expecting element name: %s.", cptr1);
 				error_msg(error_string, CONTINUE);
 				error_msg(line_save, CONTINUE);
 				input_error++;
@@ -1935,10 +1786,10 @@ read_inv_phases(struct inverse *inverse_ptr, char *ptr)
 			}
 
 			/* element name */
-			temp_isotope.Set_elt_name(ptr1);
+			temp_isotope.Set_elt_name(cptr1);
 
 			/* ratio */
-			j = copy_token(token, &ptr, &l);
+			j = copy_token(token, &cptr, &l);
 			if (j != DIGIT)
 			{
 				error_msg("Expecting isotope ratio for phase.", CONTINUE);
@@ -1946,12 +1797,12 @@ read_inv_phases(struct inverse *inverse_ptr, char *ptr)
 				input_error++;
 				break;
 			}
-			sscanf(token, SCANFORMAT, &dummy);
+			(void)sscanf(token, SCANFORMAT, &dummy);
 			temp_isotope.Set_ratio(dummy);
 
 			/* read and store isotope ratio uncertainty */
-			prev_next_char = ptr;
-			if (copy_token(token, &ptr, &l) != DIGIT)
+			prev_next_char = cptr;
+			if (copy_token(token, &cptr, &l) != DIGIT)
 			{
 				input_error++;
 				error_string = sformatf(
@@ -1960,7 +1811,7 @@ read_inv_phases(struct inverse *inverse_ptr, char *ptr)
 				error_msg(error_string, CONTINUE);
 				continue;
 			}
-			sscanf(token, SCANFORMAT, &dummy);
+			(void)sscanf(token, SCANFORMAT, &dummy);
 			temp_isotope.Set_ratio_uncertainty(dummy);
 			temp_isotope.Set_ratio_uncertainty_defined(true);
 			isotopes.push_back(temp_isotope);
@@ -1974,11 +1825,10 @@ read_inv_phases(struct inverse *inverse_ptr, char *ptr)
 	}
 	if (isotopes.size() > 0)
 	{
-		inverse_ptr->phases[inverse_ptr->count_phases].isotopes = 
-			(struct isotope *) PHRQ_malloc(isotopes.size() * sizeof(struct isotope));
+		inverse_ptr->phases[count_phases].isotopes.resize(isotopes.size());
 		for (size_t i = 0; i < isotopes.size(); i++)
 		{
-			struct isotope *iso_ptr = &(inverse_ptr->phases[inverse_ptr->count_phases].isotopes[i]);
+			class isotope *iso_ptr = &(inverse_ptr->phases[count_phases].isotopes[i]);
 			iso_ptr->isotope_number = isotopes[i].Get_isotope_number();
 			iso_ptr->elt_name = string_hsave(isotopes[i].Get_elt_name().c_str());
 			iso_ptr->isotope_name = string_hsave(isotopes[i].Get_isotope_name().c_str());
@@ -1993,14 +1843,11 @@ read_inv_phases(struct inverse *inverse_ptr, char *ptr)
 			iso_ptr->master = NULL;
 			iso_ptr->primary = NULL;
 		}
-		inverse_ptr->phases[inverse_ptr->count_phases].count_isotopes =	(int) isotopes.size();
 	}
 	else
 	{
-		inverse_ptr->phases[inverse_ptr->count_phases].isotopes = NULL;
-		inverse_ptr->phases[inverse_ptr->count_phases].count_isotopes = 0;
+		inverse_ptr->phases[count_phases].isotopes.clear();
 	}
-	inverse_ptr->count_phases++;
 	return (OK);
 }
 /* ---------------------------------------------------------------------- */
@@ -2024,14 +1871,13 @@ read_kinetics(void)
 /*
  *   Read kinetics
  */
-	char *ptr;
-	char *description;
+	const char* cptr;
 	std::string token;
-	int n_user, n_user_end;
+	int n_user;
 	LDBLE step;
 
 	int return_value, opt;
-	char *next_char;
+	const char* next_char;
 	const char *opt_list[] = {
 		"tol",					/* 0 */
 		"m",					/* 1 */
@@ -2052,16 +1898,10 @@ read_kinetics(void)
 	};
 	int count_opt_list = 16;
 
-/*
- *   Read kinetics number
- */
-	ptr = line;
-	read_number_description(ptr, &n_user, &n_user_end, &description);
-	cxxKinetics temp_kinetics;
-	temp_kinetics.Set_n_user(n_user);
-	temp_kinetics.Set_n_user_end(n_user_end);
-	temp_kinetics.Set_description(description);
-	description = (char *) free_check_null(description);
+	cxxKinetics temp_kinetics(this->phrq_io);
+	cptr = line;
+	temp_kinetics.read_number_description(cptr);
+	n_user = temp_kinetics.Get_n_user();
 	cxxKineticsComp *kinetics_comp_ptr = NULL;
 	std::string stdunits;
 /*
@@ -2094,8 +1934,8 @@ read_kinetics(void)
 				delete kinetics_comp_ptr;
 			}
 			kinetics_comp_ptr = new cxxKineticsComp;
-			ptr = line;
-			copy_token(token, &ptr);
+			cptr = line;
+			copy_token(token, &cptr);
 			kinetics_comp_ptr->Set_rate_name(token.c_str());
 			break;
 		case OPTION_ERROR:
@@ -2115,6 +1955,7 @@ read_kinetics(void)
 				prev_next_char = next_char;
 				if (copy_token(token, &next_char) == DIGIT)
 				{
+					char* ptr;
 					kinetics_comp_ptr->Set_tol(strtod(token.c_str(), &ptr));
 				}
 				else
@@ -2139,6 +1980,7 @@ read_kinetics(void)
 				prev_next_char = next_char;
 				if (copy_token(token, &next_char) == DIGIT)
 				{
+					char* ptr;
 					kinetics_comp_ptr->Set_m(strtod(token.c_str(), &ptr));
 				}
 				else
@@ -2163,6 +2005,7 @@ read_kinetics(void)
 				prev_next_char = next_char;
 				if (copy_token(token, &next_char) == DIGIT)
 				{
+					char* ptr;
 					kinetics_comp_ptr->Set_m0(strtod(token.c_str(), &ptr));
 				}
 				else
@@ -2193,6 +2036,7 @@ read_kinetics(void)
 					 */
 					if (j == DIGIT)
 					{
+						char* ptr;
 						kinetics_comp_ptr->Get_d_params().push_back(strtod(token.c_str(), &ptr));
 					}
 					else
@@ -2217,11 +2061,11 @@ read_kinetics(void)
 				/*
 				 *   Store reactant name, default coefficient
 				 */
-				ptr = next_char;
+				cptr = next_char;
 				bool have_name = false;
 				std::string name;
 				LDBLE coef = 1;
-				while (copy_token(token, &ptr) != EMPTY)
+				while (copy_token(token, &cptr) != EMPTY)
 				{
 					coef = 1;
 					if (isalpha((int) token[0]) || (token[0] == '(')
@@ -2301,6 +2145,7 @@ read_kinetics(void)
 						}
 						else
 						{
+							char* ptr;
 							step = strtod(token.c_str(), &ptr);
 							temp_kinetics.Get_steps().push_back(step);
 						}
@@ -2354,7 +2199,7 @@ read_kinetics(void)
 		case 6:				/* step_divide */
 			if (copy_token(token, &next_char) == DIGIT)
 			{
-				sscanf(token.c_str(), SCANFORMAT, &dummy);
+				(void)sscanf(token.c_str(), SCANFORMAT, &dummy);
 				temp_kinetics.Set_step_divide(dummy);
 			}
 			else
@@ -2372,6 +2217,7 @@ read_kinetics(void)
 				int j = copy_token(token, &next_char);
 				if (j == DIGIT)
 				{
+					char* ptr;
 					temp_kinetics.Set_rk((int) strtod(token.c_str(), &ptr));
 				}
 				else if (j == EMPTY)
@@ -2391,6 +2237,7 @@ read_kinetics(void)
 				int j = copy_token(token, &next_char);
 				if (j == DIGIT)
 				{
+					char* ptr;
 					temp_kinetics.Set_bad_step_max((int) strtod(token.c_str(), &ptr));
 				}
 				else if (j == EMPTY)
@@ -2412,6 +2259,7 @@ read_kinetics(void)
 				int j = copy_token(token, &next_char);
 				if (j == DIGIT)
 				{
+					char* ptr;
 					temp_kinetics.Set_cvode_steps((int) strtod(token.c_str(), &ptr));
 				}
 				else if (j == EMPTY)
@@ -2431,6 +2279,7 @@ read_kinetics(void)
 				int j = copy_token(token, &next_char);
 				if (j == DIGIT)
 				{
+					char* ptr;
 					temp_kinetics.Set_cvode_order((int) strtod(token.c_str(), &ptr));
 				}
 				else if (j == EMPTY)
@@ -2508,125 +2357,50 @@ read_kinetics(void)
 	return (return_value);
 }
 /* ---------------------------------------------------------------------- */
-LDBLE * Phreeqc::
-read_list_doubles(char **ptr, int *count_doubles)
+bool Phreeqc::
+read_vector_doubles(const char** cptr, std::vector<double>& v)
 /* ---------------------------------------------------------------------- */
 {
-/*
- *   Reads a list of LDBLE numbers until end of line is reached or
- *   a LDBLE cannot be read from a token.
- *
- *      Arguments:
- *	 ptr    entry: points to line to read from
- *		exit:  points to next non-LDBLE token or end of line
- *
- *	 count_doubles exit: number of LDBLEs read
- *
- *      Returns:
- *	 pointer to a list of count_doubles LDBLEs.
- */
-
-	LDBLE *LDBLE_list;
-	char token[MAX_LENGTH];
-	LDBLE value;
-	char *ptr_save;
-	int l;
-
-	LDBLE_list = (LDBLE *) PHRQ_malloc(sizeof(LDBLE));
-	if (LDBLE_list == NULL)
-		malloc_error();
-	*count_doubles = 0;
-
-	ptr_save = *ptr;
-	while (copy_token(token, ptr, &l) != EMPTY)
+	/*
+	 *   Reads a list of LDBLE numbers until end of line is reached or
+	 *   a LDBLE cannot be read from a token.
+	 */
+	double value;
+	std::istringstream iss(*cptr);
+	while (iss >> value)
 	{
-		if (sscanf(token, SCANFORMAT, &value) == 1)
-		{
-			*count_doubles = *count_doubles + 1;
-			LDBLE_list =
-				(LDBLE *) PHRQ_realloc(LDBLE_list,
-									   (size_t) (*count_doubles) *
-									   sizeof(LDBLE));
-			if (LDBLE_list == NULL)
-				malloc_error();
-			LDBLE_list[(*count_doubles) - 1] = value;
-			ptr_save = *ptr;
-		}
-		else
-		{
-			*ptr = ptr_save;
-			break;
-		}
+		v.push_back(value);
 	}
-	return (LDBLE_list);
+	return true;
 }
-
 /* ---------------------------------------------------------------------- */
-int * Phreeqc::
-read_list_ints(char **ptr, int *count_ints, int positive)
+bool Phreeqc::
+read_vector_ints(const char** cptr, std::vector<int>& v, int positive)
 /* ---------------------------------------------------------------------- */
 {
-/*
- *   Reads a list of int numbers until end of line is reached or
- *   an int cannot be read from a token.
- *
- *      Arguments:
- *	 ptr    entry: points to line to read from
- *		exit:  points to next non-int token or end of line
- *
- *	 count_ints exit: number of LDBLEs read
- *
- *	 positive  entry: if TRUE, expects to read only positive integers
- *
- *      Returns:
- *	 pointer to a list of count_ints ints.
- */
-	int *int_list;
-	char token[MAX_LENGTH];
+	/*
+	 *   Reads a list of int numbers until end of line is reached or
+	 *   an int cannot be read from a token.
+	 */
 	int value;
-	int l;
-	char *ptr_save;
-
-	int_list = (int *) PHRQ_malloc(sizeof(int));
-	if (int_list == NULL)
-		malloc_error();
-	*count_ints = 0;
-
-	ptr_save = *ptr;
-	while (copy_token(token, ptr, &l) != EMPTY)
+	std::istringstream iss(*cptr);
+	while (iss >> value)
 	{
-		if (sscanf(token, "%d", &value) == 1)
+		v.push_back(value);
+		if (value <= 0 && positive == TRUE)
 		{
-			(*count_ints)++;
-			int_list =
-				(int *) PHRQ_realloc(int_list,
-									 (size_t) (*count_ints) * sizeof(int));
-			if (int_list == NULL)
-			{
-				malloc_error();
-				return (NULL);
-			}
-			int_list[(*count_ints) - 1] = value;
-			if (value <= 0 && positive == TRUE)
-			{
-				error_msg("Expected an integer greater than zero.", CONTINUE);
-				error_msg(line_save, CONTINUE);
-				input_error++;
-			}
-			ptr_save = *ptr;
-		}
-		else
-		{
-			*ptr = ptr_save;
-			break;
+			error_msg("Expected an integer greater than zero.", CONTINUE);
+			error_msg(line_save, CONTINUE);
+			input_error++;
+			return false;
 		}
 	}
-	return (int_list);
+	return true;
 }
 
 /* ---------------------------------------------------------------------- */
 int * Phreeqc::
-read_list_ints_range(char **ptr, int *count_ints, int positive, int *int_list)
+read_list_ints_range(const char **cptr, int *count_ints, int positive, int *int_list)
 /* ---------------------------------------------------------------------- */
 {
 /*
@@ -2634,7 +2408,7 @@ read_list_ints_range(char **ptr, int *count_ints, int positive, int *int_list)
  *   an int cannot be read from a token.
  *
  *      Arguments:
- *	 ptr    entry: points to line to read from
+ *	 cptr    entry: points to line to read from
  *		exit:  points to next non-int token or end of line
  *
  *	 count_ints entry: number of ints already in list
@@ -2647,7 +2421,7 @@ read_list_ints_range(char **ptr, int *count_ints, int positive, int *int_list)
 	char token[MAX_LENGTH];
 	int value, value1, value2;
 	int i, l;
-	char *ptr_save;
+	const char* cptr_save;
 
 	if (int_list == NULL)
 	{
@@ -2659,8 +2433,8 @@ read_list_ints_range(char **ptr, int *count_ints, int positive, int *int_list)
 		}
 		*count_ints = 0;
 	}
-	ptr_save = *ptr;
-	while (copy_token(token, ptr, &l) != EMPTY)
+	cptr_save = *cptr;
+	while (copy_token(token, cptr, &l) != EMPTY)
 	{
 		if (sscanf(token, "%d", &value) == 1)
 		{
@@ -2722,11 +2496,11 @@ read_list_ints_range(char **ptr, int *count_ints, int positive, int *int_list)
 					}
 				}
 			}
-			ptr_save = *ptr;
+			cptr_save = *cptr;
 		}
 		else
 		{
-			*ptr = ptr_save;
+			*cptr = cptr_save;
 			break;
 		}
 	}
@@ -2734,75 +2508,52 @@ read_list_ints_range(char **ptr, int *count_ints, int positive, int *int_list)
 }
 
 /* ---------------------------------------------------------------------- */
-int * Phreeqc::
-read_list_t_f(char **ptr, int *count_ints)
+bool Phreeqc::
+read_vector_t_f(const char** cptr, std::vector<bool>& v)
 /* ---------------------------------------------------------------------- */
 {
-/*
- *   Reads a list of true and false until end of line is reached or
- *   until non- t or f is found
- *
- *      Arguments:
- *	 ptr    entry: points to line to read from
- *		exit:  points to next non-int token or end of line
- *
- *	 count_ints exit: number of LDBLEs read
- *
- *	 positive  entry: if TRUE, expects to read only positive integers
- *
- *      Returns:
- *	 pointer to a list of count_ints ints.
- */
-	int *int_list;
-	char token[MAX_LENGTH];
-	int value;
-	int l;
-
-	int_list = (int *) PHRQ_malloc(sizeof(int));
-	if (int_list == NULL)
-		malloc_error();
-	*count_ints = 0;
-
-	while (copy_token(token, ptr, &l) != EMPTY)
+	/*
+	 *   Reads a list of true and false until end of line is reached or
+	 *   until non- t or f is found
+	 */
+	std::string token;
+	while (copy_token(token, cptr) != EMPTY)
 	{
 		str_tolower(token);
 		if (token[0] == 't')
 		{
-			value = TRUE;
+			v.push_back(true);
 		}
 		else if (token[0] == 'f')
 		{
-			value = FALSE;
+			v.push_back(false);
 		}
 		else
 		{
 			error_msg("Expected TRUE or FALSE.", CONTINUE);
 			error_msg(line_save, CONTINUE);
 			input_error++;
-			break;
+			return false;
 		}
-		(*count_ints)++;
-		int_list =
-			(int *) PHRQ_realloc(int_list,
-								 (size_t) (*count_ints) * sizeof(int));
-		if (int_list == NULL)
-			malloc_error();
-		int_list[(*count_ints) - 1] = value;
+
 	}
-	return (int_list);
+	return true;
 }
 
+
 /* ---------------------------------------------------------------------- */
 int Phreeqc::
-read_log_k_only(char *ptr, LDBLE * log_k)
+read_log_k_only(const char* cptr_in, LDBLE * log_k)
 /* ---------------------------------------------------------------------- */
 {
 /*
  *   Read log k
  */
 	*log_k = 0.0;
-	replace("=", " ", ptr);
-	if (sscanf(ptr, SCANFORMAT, log_k) < 1)
+	std::string stds(cptr_in);
+	replace(stds, "=", " ");
+	//replace("=", " ", cptr);
+	if (sscanf(stds.c_str(), SCANFORMAT, log_k) < 1)
 	{
 		input_error++;
 		error_msg("Expecting log k.", CONTINUE);
@@ -2812,12 +2563,14 @@ read_log_k_only(char *ptr, LDBLE * log_k)
 }
 /* ---------------------------------------------------------------------- */
 int Phreeqc::
-read_t_c_only(char *ptr, LDBLE *t_c)
+read_t_c_only(const char* cptr_in, LDBLE *t_c)
 /* ---------------------------------------------------------------------- */
 {
 	*t_c = 0.0;
-	replace("=", " ", ptr);
-	if (sscanf(ptr, SCANFORMAT, t_c) < 1)
+	std::string stds(cptr_in);
+	replace(stds, "=", " ");
+	//replace("=", " ", cptr);
+	if (sscanf(stds.c_str(), SCANFORMAT, t_c) < 1)
 	{
 		input_error++;
 		error_msg("Expecting numeric value for critical temperature T_c (K)", CONTINUE);
@@ -2827,12 +2580,13 @@ read_t_c_only(char *ptr, LDBLE *t_c)
 }
 /* ---------------------------------------------------------------------- */
 int Phreeqc::
-read_p_c_only(char *ptr, LDBLE * p_c)
+read_p_c_only(const char* cptr, LDBLE * p_c)
 /* ---------------------------------------------------------------------- */
 {
 	*p_c = 0.0;
-	replace("=", " ", ptr);
-	if (sscanf(ptr, SCANFORMAT, p_c) < 1)
+	std::string stds(cptr);
+	replace(stds, "=", " ");
+	if (sscanf(stds.c_str(), SCANFORMAT, p_c) < 1)
 	{
 		input_error++;
 		error_msg("Expecting numeric value for critical pressure P_c (atm)", CONTINUE);
@@ -2842,12 +2596,13 @@ read_p_c_only(char *ptr, LDBLE * p_c)
 }
 /* ---------------------------------------------------------------------- */
 int Phreeqc::
-read_omega_only(char *ptr, LDBLE *omega)
+read_omega_only(const char* cptr, LDBLE *omega)
 /* ---------------------------------------------------------------------- */
 {
 	*omega = 0.0;
-	replace("=", " ", ptr);
-	if (sscanf(ptr, SCANFORMAT, omega) < 1)
+	std::string stds(cptr);
+	replace(stds, "=", " ");
+	if (sscanf(stds.c_str(), SCANFORMAT, omega) < 1)
 	{
 		input_error++;
 		error_msg("Expecting numeric value for acentric factor Omega", CONTINUE);
@@ -2857,14 +2612,14 @@ read_omega_only(char *ptr, LDBLE *omega)
 }
 /* ---------------------------------------------------------------------- */
 int Phreeqc::
-read_aq_species_vm_parms(char *ptr, LDBLE * delta_v)
+read_aq_species_vm_parms(const char* cptr, LDBLE * delta_v)
 /* ---------------------------------------------------------------------- */
 {
 	int j;
 	/*
 	*   Read supcrt parms and Ionic strength terms
 	*/
-	for (j = 0; j < 9; j++)
+	for (j = 0; j < 11; j++)
 	{
 		delta_v[j] = 0.0;
 	}
@@ -2872,7 +2627,7 @@ read_aq_species_vm_parms(char *ptr, LDBLE * delta_v)
 /* Vmax, dmax...
 	delta_v[10] = 999.0;
 	delta_v[11] = 1.0; */
-	j = sscanf(ptr, SCANFORMAT SCANFORMAT SCANFORMAT SCANFORMAT SCANFORMAT SCANFORMAT SCANFORMAT SCANFORMAT SCANFORMAT SCANFORMAT /*SCANFORMAT SCANFORMAT */,
+	j = sscanf(cptr, SCANFORMAT SCANFORMAT SCANFORMAT SCANFORMAT SCANFORMAT SCANFORMAT SCANFORMAT SCANFORMAT SCANFORMAT SCANFORMAT SCANFORMAT SCANFORMAT ,
 		/* a1..a4 */
 		&(delta_v[0]), &(delta_v[1]), &(delta_v[2]), &(delta_v[3]),
 		/* wref */
@@ -2880,9 +2635,9 @@ read_aq_species_vm_parms(char *ptr, LDBLE * delta_v)
 		/* b_Av */
 		&(delta_v[5]),
 		/* c1..c4 */
-		&(delta_v[6]), &(delta_v[7]), &(delta_v[8]), &(delta_v[9]));
-		/* vmax, dmax 
-		&(delta_v[10]), &(delta_v[11])); */
+		&(delta_v[6]), &(delta_v[7]), &(delta_v[8]), &(delta_v[9]),
+		 //vmP, exP
+		&(delta_v[10]), &(delta_v[11])); 
 	if (j < 1)
 	{
 		input_error++;
@@ -2903,19 +2658,19 @@ read_aq_species_vm_parms(char *ptr, LDBLE * delta_v)
 }
 /* ---------------------------------------------------------------------- */
 int Phreeqc::
-read_vm_only(char *ptr, LDBLE * delta_v, DELTA_V_UNIT * units)
+read_vm_only(const char* cptr, LDBLE * delta_v, DELTA_V_UNIT * units)
 /* ---------------------------------------------------------------------- */
 {
 	int j, l;
 	char token[MAX_LENGTH];
 	/*
 	*   Read analytical expression
-	*/
-	for (j = 0; j < 8; j++)
+	*/			
+	for (j = 0; j < 9; j++)
 	{
 		delta_v[j] = 0.0;
 	}
-	j = sscanf(ptr, SCANFORMAT SCANFORMAT SCANFORMAT SCANFORMAT SCANFORMAT SCANFORMAT SCANFORMAT SCANFORMAT,
+	j = sscanf(cptr, SCANFORMAT SCANFORMAT SCANFORMAT SCANFORMAT SCANFORMAT SCANFORMAT SCANFORMAT SCANFORMAT,
 		&(delta_v[0]), &(delta_v[1]), &(delta_v[2]), &(delta_v[3]),
 		&(delta_v[4]), &(delta_v[5]), &(delta_v[6]), &(delta_v[7]));
 	if (j < 1)
@@ -2931,7 +2686,7 @@ read_vm_only(char *ptr, LDBLE * delta_v, DELTA_V_UNIT * units)
 	*units = cm3_per_mol;
 	do
 	{
-		j = copy_token(token, &ptr, &l);
+		j = copy_token(token, &cptr, &l);
 	} while (j == DIGIT); 
 
 	if (j == EMPTY)
@@ -2969,7 +2724,7 @@ read_vm_only(char *ptr, LDBLE * delta_v, DELTA_V_UNIT * units)
 
 /* ---------------------------------------------------------------------- */
 int Phreeqc::
-read_phase_vm(char *ptr, LDBLE * delta_v, DELTA_V_UNIT * units)
+read_phase_vm(const char* cptr, LDBLE * delta_v, DELTA_V_UNIT * units)
 /* ---------------------------------------------------------------------- */
 {
 	int j, l;
@@ -2981,7 +2736,7 @@ read_phase_vm(char *ptr, LDBLE * delta_v, DELTA_V_UNIT * units)
 	{
 		delta_v[j] = 0.0;
 	}
-	j = sscanf(ptr, SCANFORMAT /*SCANFORMAT SCANFORMAT SCANFORMAT SCANFORMAT SCANFORMAT SCANFORMAT SCANFORMAT*/,
+	j = sscanf(cptr, SCANFORMAT /*SCANFORMAT SCANFORMAT SCANFORMAT SCANFORMAT SCANFORMAT SCANFORMAT SCANFORMAT*/,
 		&(delta_v[0])/*, &(delta_v[1]), &(delta_v[2]), &(delta_v[3]),
 		&(delta_v[4]), &(delta_v[5]), &(delta_v[6]), &(delta_v[7])*/);
 	if (j < 1)
@@ -2997,7 +2752,7 @@ read_phase_vm(char *ptr, LDBLE * delta_v, DELTA_V_UNIT * units)
 	*units = cm3_per_mol;
 	do
 	{
-		j = copy_token(token, &ptr, &l);
+		j = copy_token(token, &cptr, &l);
 	} while (j == DIGIT); 
 
 	if (j == EMPTY)
@@ -3037,7 +2792,7 @@ read_phase_vm(char *ptr, LDBLE * delta_v, DELTA_V_UNIT * units)
 
 /* ---------------------------------------------------------------------- */
 int Phreeqc::
-read_delta_h_only(char *ptr, LDBLE * delta_h, DELTA_H_UNIT * units)
+read_delta_h_only(const char* cptr_in, LDBLE * delta_h, DELTA_H_UNIT * units)
 /* ---------------------------------------------------------------------- */
 {
 	int j, l, kilo, joul;
@@ -3046,8 +2801,10 @@ read_delta_h_only(char *ptr, LDBLE * delta_h, DELTA_H_UNIT * units)
  *   Read delta H
  */
 	*delta_h = 0.0;
-	replace("=", " ", ptr);
-	j = copy_token(token, &ptr, &l);
+	std::string stds(cptr_in);
+	replace(stds, "=", " ");
+	const char* cptr = stds.c_str();
+	j = copy_token(token, &cptr, &l);
 	if (j == EMPTY)
 	{
 		input_error++;
@@ -3063,7 +2820,7 @@ read_delta_h_only(char *ptr, LDBLE * delta_h, DELTA_H_UNIT * units)
 /*
  *   Read delta H units
  */
-	j = copy_token(token, &ptr, &l);
+	j = copy_token(token, &cptr, &l);
 	*units = kjoules;
 	kilo = TRUE;
 	joul = TRUE;
@@ -3107,7 +2864,7 @@ read_delta_h_only(char *ptr, LDBLE * delta_h, DELTA_H_UNIT * units)
 }
 /* ---------------------------------------------------------------------- */
 int Phreeqc::
-read_analytical_expression_only(char *ptr, LDBLE * log_k)
+read_analytical_expression_only(const char* cptr, LDBLE * log_k)
 /* ---------------------------------------------------------------------- */
 {
 	int j;
@@ -3119,7 +2876,7 @@ read_analytical_expression_only(char *ptr, LDBLE * log_k)
 	{
 		log_k[j] = 0.0;
 	}
-	j = sscanf(ptr, SCANFORMAT SCANFORMAT SCANFORMAT SCANFORMAT SCANFORMAT SCANFORMAT,
+	j = sscanf(cptr, SCANFORMAT SCANFORMAT SCANFORMAT SCANFORMAT SCANFORMAT SCANFORMAT,
 			   &(log_k[0]), &(log_k[1]), &(log_k[2]), &(log_k[3]),
 			   &(log_k[4]), &(log_k[5]));
 	if (j < 1)
@@ -3135,7 +2892,7 @@ read_analytical_expression_only(char *ptr, LDBLE * log_k)
 /* VP: Density Start */
 /* ---------------------------------------------------------------------- */
 int Phreeqc::
-read_millero_abcdef (char *ptr, LDBLE * abcdef)
+read_millero_abcdef (const char* cptr, LDBLE * abcdef)
 /* ---------------------------------------------------------------------- */
 {
   int j;
@@ -3146,8 +2903,7 @@ read_millero_abcdef (char *ptr, LDBLE * abcdef)
   {
     abcdef[j] = 0.0;
   }
-  j =
-    sscanf (ptr, SCANFORMAT SCANFORMAT SCANFORMAT SCANFORMAT SCANFORMAT SCANFORMAT SCANFORMAT,
+  j = sscanf (cptr, SCANFORMAT SCANFORMAT SCANFORMAT SCANFORMAT SCANFORMAT SCANFORMAT SCANFORMAT,
 	    &(abcdef[0]), &(abcdef[1]), &(abcdef[2]), &(abcdef[3]), &(abcdef[4]), &(abcdef[5]), &(abcdef[6]));
   if (j < 1)
   {
@@ -3162,7 +2918,7 @@ read_millero_abcdef (char *ptr, LDBLE * abcdef)
 
 /* ---------------------------------------------------------------------- */
 int Phreeqc::
-read_viscosity_parms(char *ptr, LDBLE * Jones_Dole)
+read_viscosity_parms(const char* cptr, LDBLE * Jones_Dole)
 /* ---------------------------------------------------------------------- */
 {
   int j;
@@ -3173,8 +2929,7 @@ read_viscosity_parms(char *ptr, LDBLE * Jones_Dole)
   {
     Jones_Dole[j] = 0.0;
   }
-  j =
-    sscanf (ptr, SCANFORMAT SCANFORMAT SCANFORMAT SCANFORMAT SCANFORMAT SCANFORMAT SCANFORMAT SCANFORMAT SCANFORMAT SCANFORMAT,
+  j = sscanf (cptr, SCANFORMAT SCANFORMAT SCANFORMAT SCANFORMAT SCANFORMAT SCANFORMAT SCANFORMAT SCANFORMAT SCANFORMAT SCANFORMAT,
 	&(Jones_Dole[0]), &(Jones_Dole[1]), &(Jones_Dole[2]), &(Jones_Dole[3]), &(Jones_Dole[4]), &(Jones_Dole[5]), &(Jones_Dole[6]), &(Jones_Dole[7]), &(Jones_Dole[8]), &(Jones_Dole[9]));
   if (j < 1)
   {
@@ -3205,15 +2960,15 @@ read_incremental_reactions(void)
  *
  */
 	int j, l;
-	char *ptr;
+	const char* cptr;
 	char token[MAX_LENGTH];
 
-	ptr = line;
+	cptr = line;
 	/* read keyword */
-	copy_token(token, &ptr, &l);
+	copy_token(token, &cptr, &l);
 
 	/* read true or false */
-	incremental_reactions = get_true_false(ptr, TRUE);
+	incremental_reactions = get_true_false(cptr, TRUE);
 /*
  *   find next keyword
  */
@@ -3240,11 +2995,11 @@ read_master_species(void)
  *   Reads master species data from data file or input file
  */
 	int j, i, l;
-	char *ptr, *ptr1;
+	const char* cptr, *cptr1;
 	LDBLE l_z;
-	struct element *elts_ptr;
-	struct species *s_ptr;
-	char token[MAX_LENGTH], token1[MAX_LENGTH];
+	class element *elts_ptr;
+	class species *s_ptr;
+	char token[MAX_LENGTH];
 
 	elts_ptr = NULL;
 	for (;;)
@@ -3257,11 +3012,11 @@ read_master_species(void)
 /*
  *   Get element name with valence, allocate space, store
  */
-		ptr = line;
+		cptr = line;
 /*
  *   Get element name and save pointer to character string
  */
-		if (copy_token(token, &ptr, &l) != UPPER && token[0] != '[')
+		if (copy_token(token, &cptr, &l) != UPPER && token[0] != '[')
 		{
 			parse_error++;
 			error_msg("Reading element for master species.", CONTINUE);
@@ -3270,8 +3025,8 @@ read_master_species(void)
 		}
 		/*
 		   if (token[0] == '[') {
-		   ptr1 = token;
-		   get_elt(&ptr, element, &l);
+		   cptr1 = token;
+		   get_elt(&cptr, element, &l);
 		   strcpy(token, element);
 		   }
 		 */
@@ -3283,25 +3038,22 @@ read_master_species(void)
 /*
  *   Increase pointer array, if necessary,  and malloc space
  */
-		if (count_master >= max_master)
-		{
-			space((void **) ((void *) &master), count_master + 1,
-				  &max_master, sizeof(struct master *));
-		}
-		master[count_master++] = master_alloc();
+		size_t count_master = master.size();
+		master.resize(count_master + 1);
+		master[count_master] = master_alloc();
 /*
  *   Set type to AQ
  */
-		master[count_master-1]->type = AQ;
+		master[count_master]->type = AQ;
 /*
  *   Save element name
  */
-		master[count_master-1]->elt = element_store(token);
+		master[count_master]->elt = element_store(token);
 		std::string ename = token;
 /*
  *   Save pointer to species data for master species
  */
-		if ((copy_token(token, &ptr, &l) != UPPER) &&
+		if ((copy_token(token, &cptr, &l) != UPPER) &&
 			token[0] != '[' && (strcmp_nocase_arg1(token, "e-") != 0))
 		{
 			parse_error++;
@@ -3313,13 +3065,14 @@ read_master_species(void)
 		s_ptr = s_search(token);
 		if (s_ptr != NULL)
 		{
-			master[count_master-1]->s = s_ptr;
+			master[count_master]->s = s_ptr;
 		}
 		else
 		{
-			ptr1 = token;
-			get_token(&ptr1, token1, &l_z, &l);
-			master[count_master-1]->s = s_store(token1, l_z, FALSE);
+			cptr1 = token;
+			std::string token1;
+			get_token(&cptr1, token1, &l_z, &l);
+			master[count_master]->s = s_store(token1.c_str(), l_z, FALSE);
 		}
 		
 		std::string sname = token;
@@ -3338,8 +3091,8 @@ read_master_species(void)
 /*
  *   Read alkalinity for species
  */
-		copy_token(token, &ptr, &l);
-		i = sscanf(token, SCANFORMAT, &master[count_master-1]->alk);
+		copy_token(token, &cptr, &l);
+		i = sscanf(token, SCANFORMAT, &master[count_master]->alk);
 		if (i != 1)
 		{
 			input_error++;
@@ -3360,14 +3113,14 @@ read_master_species(void)
 /*
  *   Read default gfw for species
  */
-		i = copy_token(token, &ptr, &l);
+		i = copy_token(token, &cptr, &l);
 		if (i == DIGIT)
 		{
-			sscanf(token, SCANFORMAT, &master[count_master-1]->gfw);
+			(void)sscanf(token, SCANFORMAT, &master[count_master]->gfw);
 		}
 		else if (i == UPPER)
 		{
-			master[count_master-1]->gfw_formula = string_hsave(token);
+			master[count_master]->gfw_formula = string_hsave(token);
 		}
 		else
 		{
@@ -3389,17 +3142,17 @@ read_master_species(void)
 /*
  *   MAKE LISTS OF PRIMARY AND SECONDARY MASTER SPECIES
  */
-		if (strchr(master[count_master-1]->elt->name, '(') == NULL)
+		if (strchr(master[count_master]->elt->name, '(') == NULL)
 		{
-			master[count_master-1]->primary = TRUE;
+			master[count_master]->primary = TRUE;
 			/* Read gram formula weight for primary */
-			if (strcmp(master[count_master-1]->elt->name, "E") != 0)
+			if (strcmp(master[count_master]->elt->name, "E") != 0)
 			{
-				elts_ptr = master[count_master-1]->elt;
-				i = copy_token(token, &ptr, &l);
+				elts_ptr = master[count_master]->elt;
+				i = copy_token(token, &cptr, &l);
 				if (i == DIGIT)
 				{
-					sscanf(token, SCANFORMAT, &elts_ptr->gfw);
+					(void)sscanf(token, SCANFORMAT, &elts_ptr->gfw);
 				}
 				else
 				{
@@ -3423,14 +3176,8 @@ read_master_species(void)
 		}
 		else
 		{
-			master[count_master-1]->primary = FALSE;
+			master[count_master]->primary = FALSE;
 		}
-		if (count_master >= max_master)
-		{
-			space((void **) ((void *) &master), count_master, &max_master,
-				  sizeof(struct master *));
-		}
-
 	}
 	gfw_map.clear();
 	return (j);
@@ -3443,27 +3190,18 @@ read_mix(void)
 /*
  *   Reads mixing fractions
  */
-	int n_user, n_user_end;
+	int n_user;
 	int return_value;
 	int n_solution;
 	LDBLE fraction;
 	int j, i, l;
-	char *ptr;
+	const char* cptr;
 	char token[MAX_LENGTH];
-	char *description;
 	cxxMix temp_mix;
 
-/*
- *   Read mix number
- */
-	ptr = line;
-	read_number_description(ptr, &n_user, &n_user_end, &description);
-
-	temp_mix.Set_n_user(n_user);
-	temp_mix.Set_n_user_end(n_user);
-	temp_mix.Set_description(description);
-	free_check_null(description);
-
+	cptr = line;
+	temp_mix.read_number_description(cptr);
+	n_user = temp_mix.Get_n_user();
 /*
  *   Set use data to first read
  */
@@ -3483,14 +3221,14 @@ read_mix(void)
 		{
 			break;
 		}
-		ptr = line;
+		cptr = line;
 /*
  *   Read n_user
  */
-		i = copy_token(token, &ptr, &l);
+		i = copy_token(token, &cptr, &l);
 		if (i == DIGIT)
 		{
-			sscanf(token, "%d ", &n_solution);
+			(void)sscanf(token, "%d ", &n_solution);
 		}
 		else
 		{
@@ -3502,7 +3240,7 @@ read_mix(void)
 /*
  *   Read fraction for solution
  */
-		copy_token(token, &ptr, &l);
+		copy_token(token, &cptr, &l);
 		j = sscanf(token, SCANFORMAT, &fraction);
 		if (j != 1)
 		{
@@ -3527,10 +3265,10 @@ read_mix(void)
 	Rxn_mix_map[n_user] = temp_mix;
 
 	// copy if needed
-	if (n_user_end > n_user)
+	if (temp_mix.Get_n_user_end() > n_user)
 	{
 		int i;
-		for (i = n_user + 1; i <= n_user_end; i++)
+		for (i = n_user + 1; i <= temp_mix.Get_n_user_end(); i++)
 		{
 			Utilities::Rxn_copy(Rxn_mix_map, n_user, i);
 		}
@@ -3550,14 +3288,14 @@ read_entity_mix(std::map<int, cxxMix> &mix_map)
 	int n_solution;
 	LDBLE fraction;
 	int j, i, l;
-	char *ptr;
+	const char* cptr;
 	char token[MAX_LENGTH];
 	cxxMix temp_mix;
 
 /*
  *   Read mix number
  */
-	ptr = line;
+	cptr = line;
 	temp_mix.read_number_description(line);
 /*
  *   Read mixture data
@@ -3570,14 +3308,14 @@ read_entity_mix(std::map<int, cxxMix> &mix_map)
 		{
 			break;
 		}
-		ptr = line;
+		cptr = line;
 /*
  *   Read n_user
  */
-		i = copy_token(token, &ptr, &l);
+		i = copy_token(token, &cptr, &l);
 		if (i == DIGIT)
 		{
-			sscanf(token, "%d ", &n_solution);
+			(void)sscanf(token, "%d ", &n_solution);
 		}
 		else
 		{
@@ -3589,7 +3327,7 @@ read_entity_mix(std::map<int, cxxMix> &mix_map)
 /*
  *   Read fraction for entity
  */
-		copy_token(token, &ptr, &l);
+		copy_token(token, &cptr, &l);
 		j = sscanf(token, SCANFORMAT, &fraction);
 		if (j != 1)
 		{
@@ -3613,127 +3351,21 @@ read_entity_mix(std::map<int, cxxMix> &mix_map)
 	mix_map[temp_mix.Get_n_user()] = temp_mix;
 	return (return_value);
 }
-#ifdef SKIP
 /* ---------------------------------------------------------------------- */
 int Phreeqc::
-read_solution_mix(void)
-/* ---------------------------------------------------------------------- */
-{
-/*
- *   Reads mixing fractions
- */
-	int n_user, n_user_end;
-	int return_value;
-	int n_solution;
-	LDBLE fraction;
-	int j, i, l;
-	char *ptr;
-	char token[MAX_LENGTH];
-	char *description;
-	cxxMix temp_mix;
-
-/*
- *   Read mix number
- */
-	ptr = line;
-	read_number_description(ptr, &n_user, &n_user_end, &description);
-
-	temp_mix.Set_n_user(n_user);
-	temp_mix.Set_n_user_end(n_user_end);
-	temp_mix.Set_description(description);
-	free_check_null(description);
-#ifdef SKIP
-/*
- *   Set use data to first read
- */
-	if (use.Get_mix_in() == FALSE)
-	{
-		use.Set_mix_in(true);
-		use.Set_n_mix_user(n_user);
-	}
-#endif
-/*
- *   Read mixture data
- */
-	for (;;)
-	{
-		return_value = check_line("Mix raw data", FALSE, TRUE, TRUE, TRUE);
-		/* empty, eof, keyword, print */
-		if (return_value == EOF || return_value == KEYWORD)
-		{
-			break;
-		}
-		ptr = line;
-/*
- *   Read n_user
- */
-		i = copy_token(token, &ptr, &l);
-		if (i == DIGIT)
-		{
-			sscanf(token, "%d ", &n_solution);
-		}
-		else
-		{
-			input_error++;
-			error_msg("Expected a solution number in mix_raw input.", CONTINUE);
-			error_msg(line_save, CONTINUE);
-			continue;
-		}
-/*
- *   Read fraction for solution
- */
-		copy_token(token, &ptr, &l);
-		j = sscanf(token, SCANFORMAT, &fraction);
-		if (j != 1)
-		{
-			input_error++;
-			error_msg("Expected a mixing fraction.", CONTINUE);
-			error_msg(line_save, CONTINUE);
-			continue;
-		}
-		
-/*
- *   Save data
- */
-		temp_mix.Add(n_solution ,fraction);
-	}
-	if (temp_mix.Get_mixComps().size() == 0)
-	{
-		input_error++;
-		error_msg
-			("Must define at least one solution number and mixing fraction for MIX_RAW input.",
-			 CONTINUE);
-	}
-	Rxn_solution_mix_map[n_user] = temp_mix;
-#ifdef SKIP
-	// copy if needed
-	if (n_user_end > n_user)
-	{
-		int i;
-		for (i = n_user + 1; i <= n_user_end; i++)
-		{
-			Utilities::Rxn_copy(Rxn_mix_map, n_user, i);
-		}
-	}
-#endif
-	return (return_value);
-}
-#endif
-/* ---------------------------------------------------------------------- */
-int Phreeqc::
-read_number_description(char *ptr, int *n_user,
+read_number_description(const char* cptr, int *n_user,
 						int *n_user_end, char **description, int allow_negative)
 /* ---------------------------------------------------------------------- */
 {
 	int l, n;
 	char token[MAX_LENGTH];
-	char *ptr1;
+	const char* cptr1;
 /*
  *   Read user number, allow negative numbers Oct 3, 2011
  */
-	copy_token(token, &ptr, &l);  // keyword
-	ptr1 = ptr;
-	copy_token(token, &ptr, &l);
+	copy_token(token, &cptr, &l);  // keyword
+	cptr1 = cptr;
+	copy_token(token, &cptr, &l);
 
 	if (!isdigit(token[0]) && token[0] != '-')
 	{
@@ -3747,6 +3379,14 @@ read_number_description(char *ptr, int *n_user,
 			n = sscanf(token, "%d%d", n_user, n_user_end);
 			if (n != 2)
 			{
+				if (n == 0)
+				{
+					*n_user_end = *n_user = 1;
+				}
+				else
+				{
+					*n_user_end = *n_user;
+				}
 				if (next_keyword >= 0)
 				{
 					error_string = sformatf( "Reading number range for %s.", Keywords::Keyword_name_search(next_keyword).c_str());
@@ -3758,7 +3398,7 @@ read_number_description(char *ptr, int *n_user,
 				error_msg(error_string, CONTINUE);
 				input_error++;
 			}
-			ptr1 = ptr;
+			cptr1 = cptr;
 		}
 		else
 		{
@@ -3777,7 +3417,7 @@ read_number_description(char *ptr, int *n_user,
 				input_error++;
 			}
 			*n_user_end = *n_user;
-			ptr1 = ptr;
+			cptr1 = cptr;
 		};
 	}
 	if (*n_user < 0 && allow_negative == FALSE)
@@ -3789,8 +3429,8 @@ read_number_description(char *ptr, int *n_user,
 /*
  *   Read description
  */
-	for (; isspace((int) ptr1[0]); ptr1++);
-	*description = string_duplicate(ptr1);
+	for (; isspace((int) cptr1[0]); cptr1++);
+	*description = string_duplicate(cptr1);
 	return (OK);
 }
 
@@ -3804,15 +3444,14 @@ read_phases(void)
  */
 	int j, i, l;
 	int association;
-	char *ptr;
+	const char* cptr;
 	char token[MAX_LENGTH];
 	char token1[MAX_LENGTH];
-	struct phase *phase_ptr;
-	struct elt_list *next_elt;
-	struct rxn_token *token_ptr;
+	class phase *phase_ptr;
+	class rxn_token *token_ptr;
 
 	int return_value, opt, opt_save;
-	char *next_char;
+	const char* next_char;
 	const char *opt_list[] = {
 		"no_check",				/* 0 */
 		"check",				/* 1 */
@@ -3895,93 +3534,54 @@ read_phases(void)
 			break;
 		case 9:				/* add_logk */
 		case 10:				/* add_log_k */
+		{
 			if (phase_ptr == NULL)
 				break;
-			if (phase_ptr->count_add_logk == 0)
-			{
-				phase_ptr->add_logk =
-					(struct name_coef *)
-					PHRQ_malloc(sizeof(struct name_coef));
-				if (phase_ptr->add_logk == NULL)
-					malloc_error();
-			}
-			else
-			{
-				phase_ptr->add_logk =
-					(struct name_coef *) PHRQ_realloc(phase_ptr->add_logk,
-													  (size_t) ((phase_ptr->
-																 count_add_logk
-																 +
-																 1) *
-																sizeof
-																(struct
-																 name_coef)));
-				if (phase_ptr->add_logk == NULL)
-					malloc_error();
-			}
+			size_t count_add_logk = phase_ptr->add_logk.size();
+			phase_ptr->add_logk.resize(count_add_logk + 1);
 			/* read name */
 			if (copy_token(token, &next_char, &i) == EMPTY)
 			{
 				input_error++;
 				error_string = sformatf(
-						"Expected the name of a NAMED_EXPRESSION.");
+					"Expected the name of a NAMED_EXPRESSION.");
 				error_msg(error_string, CONTINUE);
 				break;
 			}
-			phase_ptr->add_logk[phase_ptr->count_add_logk].name =
+			phase_ptr->add_logk[count_add_logk].name =
 				string_hsave(token);
 			/* read coef */
 			i = sscanf(next_char, SCANFORMAT,
-					   &phase_ptr->add_logk[phase_ptr->count_add_logk].coef);
+				&phase_ptr->add_logk[count_add_logk].coef);
 			if (i <= 0)
 			{
-				phase_ptr->add_logk[phase_ptr->count_add_logk].coef = 1;
+				phase_ptr->add_logk[count_add_logk].coef = 1;
 			}
-			phase_ptr->count_add_logk++;
 			opt_save = OPTION_DEFAULT;
-			break;
+		}
+		break;
 		case 11:				/* add_constant */
+		{
 			if (phase_ptr == NULL)
 				break;
-			if (phase_ptr->count_add_logk == 0)
-			{
-				phase_ptr->add_logk =
-					(struct name_coef *)
-					PHRQ_malloc(sizeof(struct name_coef));
-				if (phase_ptr->add_logk == NULL)
-					malloc_error();
-			}
-			else
-			{
-				phase_ptr->add_logk =
-					(struct name_coef *) PHRQ_realloc(phase_ptr->add_logk,
-													  (size_t) ((phase_ptr->
-																 count_add_logk
-																 +
-																 1) *
-																sizeof
-																(struct
-																 name_coef)));
-				if (phase_ptr->add_logk == NULL)
-					malloc_error();
-			}
+			size_t count_add_logk = phase_ptr->add_logk.size();
+			phase_ptr->add_logk.resize(count_add_logk + 1);
 			i = sscanf(next_char, SCANFORMAT,
-					   &phase_ptr->add_logk[phase_ptr->count_add_logk].coef);
+				&phase_ptr->add_logk[count_add_logk].coef);
 			if (i <= 0)
 			{
 				input_error++;
 				error_string = sformatf(
-						"Expected the constant to add for log_K definition.");
+					"Expected the constant to add for log_K definition.");
 				error_msg(error_string, CONTINUE);
 				break;
 			}
 			/* set name */
-			phase_ptr->add_logk[phase_ptr->count_add_logk].name =
+			phase_ptr->add_logk[count_add_logk].name =
 				string_hsave("XconstantX");
-			/* read coef */
-			phase_ptr->count_add_logk++;
 			opt_save = OPTION_DEFAULT;
-			break;
+		}
+		break;
 		case 12:				/* T_c */
 			if (phase_ptr == NULL)
 				break;
@@ -4009,15 +3609,16 @@ read_phases(void)
 			opt_save = OPTION_DEFAULT;
 			break;
 		case OPTION_DEFAULT:
-/*
- *   Get element name and save pointer to character string
- */
+		{
+			/*
+			 *   Get element name and save pointer to character string
+			 */
 			phase_ptr = NULL;
-			ptr = line;
-			copy_token(token, &ptr, &l);
-/*
- *   Get and parse equation
- */
+			cptr = line;
+			copy_token(token, &cptr, &l);
+			/*
+			 *   Get and parse equation
+			 */
 			j = check_line("Phase equation", FALSE, TRUE, TRUE, TRUE);
 			if (j == EOF || j == KEYWORD)
 			{
@@ -4033,7 +3634,8 @@ read_phases(void)
 				error_msg(line_save, CONTINUE);
 				break;
 			}
-			if (parse_eq(line, &next_elt, association) == ERROR)
+			std::vector<class elt_list> new_elt_list;
+			if (parse_eq(line, new_elt_list, association) == ERROR)
 			{
 				parse_error++;
 				error_msg("Parsing equation.", CONTINUE);
@@ -4041,9 +3643,9 @@ read_phases(void)
 				break;
 			}
 			phase_ptr = phase_store(token);
-/*
- *   Get pointer to each species in the reaction, store new species if necessary
- */
+			/*
+			 *   Get pointer to each species in the reaction, store new species if necessary
+			 */
 			strcpy(token1, trxn.token[0].name);
 			replace("(g)", "", token1);
 			replace("(s)", "", token1);
@@ -4069,45 +3671,26 @@ read_phases(void)
 					trxn.token[i].s = NULL;
 				}
 			}
-/*
- *   Save element list
- */
-			phase_ptr->next_elt = next_elt;
-/*
- *   Malloc space for phase reaction
- */
-			phase_ptr->rxn = rxn_alloc(count_trxn + 1);
-/*
- *   Copy reaction to reaction for phase, first token (token[0]) is not used
- *   except to check that coef of phase formula = 1.0
- */
-			token_ptr = phase_ptr->rxn->token;
-			/* token_ptr[0].coef=0; */
-			token_ptr[0].coef = trxn.token[0].coef;
-			token_ptr[0].s = trxn.token[1].s;
-			for (i = 1; i < count_trxn; i++)
-			{
-				token_ptr[i].name = NULL;
-				token_ptr[i].s = trxn.token[i].s;
-				token_ptr[i].coef = trxn.token[i].coef;
-				if (token_ptr[i].s == NULL)
-				{
-					token_ptr[i].name = trxn.token[i].name;
-				}
-			}
-			token_ptr[0].name = trxn.token[1].name;
 			/*
-			   token_ptr[0].name=phase_ptr->name;
-			   token_ptr[0].s=NULL;
+			 *   Save element list
 			 */
+			phase_ptr->next_elt = new_elt_list;
+ /*
+  *   Copy reaction to reaction for phase, first token (token[0]) is not used
+  *   except to check that coef of phase formula = 1.0
+  */
+			trxn_copy(phase_ptr->rxn);
+			token_ptr = &phase_ptr->rxn.token[0];
+			token_ptr[0].name = trxn.token[1].name;
 			token_ptr[i].s = NULL;
 			token_ptr[i].name = NULL;
-/*
- *   Set type for phase
- */
+			/*
+			 *   Set type for phase
+			 */
 			phase_ptr->type = SOLID;
 			opt_save = OPTION_DEFAULT;
-			break;
+		}
+		break;
 		}
 		if (return_value == EOF || return_value == KEYWORD)
 			break;
@@ -4134,33 +3717,25 @@ read_pp_assemblage(void)
  */
 	int j;
 	int return_value;
-	int n_user, n_user_end;
-	char *ptr;
-	char *description;
+	int n_user;
+	const char* cptr;
 	std::string token;
 	int opt, opt_save;
-	char *next_char;
+	const char* next_char;
 	const char *opt_list[] = {
 		"force_equality"		/* 0 */
 	};
 	int count_opt_list = 1;
-
-	ptr = line;
-	/*
-	 *   Read pp_assemblage number
-	 */
-	read_number_description(ptr, &n_user, &n_user_end, &description);
 	/*
 	 *   Find pp_assemblage or realloc space for pp_assemblage
 	 */
 	cxxPPassemblage temp_pp_assemblage;
+	cptr = line;
+	temp_pp_assemblage.read_number_description(cptr);
+	n_user = temp_pp_assemblage.Get_n_user();
 	cxxPPassemblageComp *comp = NULL;
 	std::map<std::string, cxxPPassemblageComp> comps;
 	temp_pp_assemblage.Set_new_def(true);
-	temp_pp_assemblage.Set_n_user(n_user);
-	temp_pp_assemblage.Set_n_user_end(n_user_end);
-	temp_pp_assemblage.Set_description(description);
-	free_check_null(description);
 	/*
 	 *   Set use data to first read
 	 */
@@ -4222,11 +3797,11 @@ read_pp_assemblage(void)
 			/*
 			 *   Read name
 			 */
-			ptr = line;
-			copy_token(token, &ptr);
+			cptr = line;
+			copy_token(token, &cptr);
 			comp->Set_name(token.c_str());
 
-			if ((j = copy_token(token, &ptr)) == EMPTY)
+			if ((j = copy_token(token, &cptr)) == EMPTY)
 				continue;
 			/*
 			 *   Read saturation index
@@ -4244,12 +3819,12 @@ read_pp_assemblage(void)
 			/*
 			 *   Adding a reaction to the phase boundary
 			 */
-			if ((j = copy_token(token, &ptr)) == EMPTY)
+			if ((j = copy_token(token, &cptr)) == EMPTY)
 				continue;
 			if (j == UPPER || j == LOWER)
 			{
 				comp->Set_add_formula(token.c_str());
-				j = copy_token(token, &ptr);
+				j = copy_token(token, &cptr);
 			}
 			/*
 			 *   Read amount
@@ -4271,7 +3846,7 @@ read_pp_assemblage(void)
 				input_error++;
 				continue;
 			}
-			if ((j = copy_token(token, &ptr)) == EMPTY)
+			if ((j = copy_token(token, &cptr)) == EMPTY)
 				continue;
 			Utilities::str_tolower(token);
 			if (strstr(token.c_str(), "d") == token.c_str())
@@ -4329,18 +3904,17 @@ read_reaction(void)
  *   Read reaction
  */
 	int l;
-	char *ptr;
-	char *description;
+	const char* cptr;
 	char token[MAX_LENGTH];
 	int return_value;
-	int n_user, n_user_end;
-	
+	int n_user;
 /*
- *   Read reaction number
+ *   Defaults
  */
-	ptr = line;
-	read_number_description(ptr, &n_user, &n_user_end, &description);
-
+	cxxReaction temp_reaction;
+	cptr = line;
+	temp_reaction.read_number_description(cptr);
+	n_user = temp_reaction.Get_n_user();
 /*
  *   Set use data to first read
  */
@@ -4349,14 +3923,6 @@ read_reaction(void)
 		use.Set_reaction_in(true);
 		use.Set_n_reaction_user(n_user);
 	}
-/*
- *   Defaults
- */
-	cxxReaction temp_reaction;
-	temp_reaction.Set_n_user(n_user);
-	temp_reaction.Set_n_user_end(n_user_end);
-	temp_reaction.Set_description(description);
-	free_check_null(description);
 /*
  *   Read reaction data
  */
@@ -4371,8 +3937,8 @@ read_reaction(void)
 		{
 			break;
 		}
-		ptr = line;
-		copy_token(token, &ptr, &l);
+		cptr = line;
+		copy_token(token, &cptr, &l);
 		if (isalpha((int) token[0]) || (token[0] == '(') || (token[0] == '['))
 		{
 /*
@@ -4406,7 +3972,7 @@ read_reaction(void)
 	}
 	Rxn_reaction_map[n_user] = temp_reaction;
 	// copy if needed
-	Utilities::Rxn_copies(Rxn_reaction_map, n_user, n_user_end);
+	Utilities::Rxn_copies(Rxn_reaction_map, n_user, temp_reaction.Get_n_user_end());
 
 	return (return_value);
 }
@@ -4423,12 +3989,12 @@ read_reaction_reactants(cxxReaction *reaction_ptr)
  */
 	std::string token, last_token;
 	LDBLE coef;
-	char *ptr;
+	const char* cptr;
 /*
  *   Read one or more reactants
  */
-	ptr = line;
-	while (copy_token(token, &ptr) != EMPTY)
+	cptr = line;
+	while (copy_token(token, &cptr) != EMPTY)
 	{
 /*
  *   Store reactant name, default coefficient
@@ -4477,16 +4043,16 @@ read_reaction_steps(cxxReaction *reaction_ptr)
  *   INCREMENTAL_REACTIONS
  */
 
-	char *ptr;
+	const char* cptr;
 	std::string token, token1;
 
-	ptr = line;
+	cptr = line;
 /*
  *   Read one or more reaction increments
  */
 	for (;;)
 	{
-		if (copy_token(token, &ptr) == EMPTY)
+		if (copy_token(token, &cptr) == EMPTY)
 		{
 			return (OK);
 		}
@@ -4548,7 +4114,7 @@ read_reaction_steps(cxxReaction *reaction_ptr)
 		{
 			reaction_ptr->Set_units(t1.c_str());
 		}
-		if (copy_token(token, &ptr) == EMPTY)
+		if (copy_token(token, &cptr) == EMPTY)
 		{
 			return (OK);
 		}
@@ -4579,7 +4145,7 @@ read_reaction_steps(cxxReaction *reaction_ptr)
 			break;
 		}
 	}
-	while (copy_token(token, &ptr) != EMPTY);
+	while (copy_token(token, &cptr) != EMPTY);
 
 	error_msg("Expecting positive number for number of equal "
 			  "increments to add.", CONTINUE);
@@ -4597,24 +4163,24 @@ read_save(void)
  *   in reaction calculation
  */
 	int i, l, n, n_user, n_user_end;
-	char *ptr;
+	const char* cptr;
 	char token[MAX_LENGTH];
 /*
  *   Read "save"
  */
-	ptr = line;
-	copy_token(token, &ptr, &l);
+	cptr = line;
+	copy_token(token, &cptr, &l);
 /*
  *   Read keyword
  */
-	copy_token(token, &ptr, &l);
+	copy_token(token, &cptr, &l);
 	check_key(token);
 /*
  *   Read number
  */
 	for (;;)
 	{
-		i = copy_token(token, &ptr, &l);
+		i = copy_token(token, &cptr, &l);
 		if (i == DIGIT)
 		{
 			replace("-", " ", token);
@@ -4698,7 +4264,7 @@ read_selected_output(void)
  */
 	int value;
 	int return_value, opt, opt_save;
-	char *next_char;
+	const char* next_char;
 	const char *opt_list[] = {
 		"file",					/* 0 */
 		"totals",				/* 1 */
@@ -4749,27 +4315,23 @@ read_selected_output(void)
 		"isotopes",				/* 46 */
 		"calculate_values",		/* 47 */
 		"equilibrium_phase",    /* 48 */
-		"active"                /* 49 */
+		"active",               /* 49 */
+		"new_line"            /* 50 */
 	};
-	int count_opt_list = 50;
+	int count_opt_list = 51;
 
 	int i, l;
-	char file_name[MAX_LENGTH], token[MAX_LENGTH];
-
-	char *ptr;
-	ptr = line;
-	int n_user, n_user_end;
-	char *description;
-	read_number_description(ptr, &n_user, &n_user_end, &description);
+	char token[MAX_LENGTH];
+	std::string file_name;
+	const char* cptr;
+	int n_user;
 
 	SelectedOutput temp_selected_output;
+	cptr = line;
+	temp_selected_output.read_number_description(cptr);
+	n_user = temp_selected_output.Get_n_user();
 	temp_selected_output.Set_new_def(false);
 	temp_selected_output.Set_file_name(n_user);
-	temp_selected_output.Set_n_user(n_user);
-	temp_selected_output.Set_n_user_end(n_user_end);
-	temp_selected_output.Set_description(description);
-	free_check_null(description);
-
 	// find if it exists
 	std::map< int, SelectedOutput >::iterator so = SelectedOutput_map.find(n_user);
 	if (n_user == 1 && so != SelectedOutput_map.end())
@@ -4777,6 +4339,7 @@ read_selected_output(void)
 		// n_user = 1, old definition, keep old definition
 		SelectedOutput & so_ref = so->second;
 		temp_selected_output.Set_active           ( so_ref.Get_active() );
+		temp_selected_output.Set_new_line         ( so_ref.Get_new_line() );
 		temp_selected_output.Set_inverse          ( so_ref.Get_inverse() );
 		temp_selected_output.Set_sim              ( so_ref.Get_sim() );
 		temp_selected_output.Set_state            ( so_ref.Get_state() );
@@ -4846,15 +4409,19 @@ read_selected_output(void)
 			error_msg(line_save, CONTINUE);
 			break;
 		case 0:				/* file name */
+		{
 			temp_selected_output.Set_new_def(true);
-			if (string_trim(next_char) != EMPTY)
+			std::string temp_name(next_char);
+			string_trim(temp_name);
+			if (temp_name.size() > 0)
 			{
-				strcpy(file_name, next_char);
+				file_name = temp_name;
 				temp_selected_output.Set_file_name(file_name);
 				temp_selected_output.Set_have_punch_name(true);
 			}
 			opt_save = OPTION_ERROR;
-			break;
+		}
+		break;
 		case 1:				/* totals */
 			temp_selected_output.Set_new_def(true);
 			while ((i = copy_token(token, &next_char, &l)) != EMPTY)
@@ -5129,6 +4696,12 @@ read_selected_output(void)
 			}
 			opt_save = OPTION_ERROR;
 			break;
+		case 50:				/* new_line */
+			temp_selected_output.Set_new_def(true);
+			value = get_true_false(next_char, TRUE);
+			temp_selected_output.Set_new_line(value != FALSE);
+			opt_save = OPTION_ERROR;
+			break;
 		}
 		if (return_value == EOF || return_value == KEYWORD)
 			break;
@@ -5174,465 +4747,6 @@ read_selected_output(void)
 
 	return (return_value);
 }
-#ifdef SKIP
-/* ---------------------------------------------------------------------- */
-int Phreeqc::
-read_selected_output(void)
-/* ---------------------------------------------------------------------- */
-{
-/*
- *   Read data for to output to flat file
- */
-	int value;
-	int return_value, opt, opt_save;
-	char *next_char;
-	const char *opt_list[] = {
-		"file",					/* 0 */
-		"totals",				/* 1 */
-		"molalities",			/* 2 */
-		"activities",			/* 3 */
-		"pure_phases",			/* 4 */
-		"si",					/* 5 */
-		"saturation_indices",	/* 6 */
-		"gases",				/* 7 */
-		"equilibrium_phases",	/* 8 */
-		"equilibria",       	/* 9 */
-		"equilibrium",			/* 10 */
-		"pure",					/* 11 */
-		"inverse",				/* 12 */
-		"kinetic_reactants",	/* 13 */
-		"kinetics",				/* 14 */
-		"solid_solutions",		/* 15 */
-		"inverse_modeling",		/* 16 */
-		"reset",				/* 17 */
-		"simulation",			/* 18 */
-		"sim",					/* 19 */
-		"state",				/* 20 */
-		"solution",				/* 21 */
-		"soln",					/* 22 */
-		"distance",				/* 23 */
-		"dist",					/* 24 */
-		"time",					/* 25 */
-		"step",					/* 26 */
-		"reaction",				/* 27 */
-		"rxn",					/* 28 */
-		"temperature",			/* 29 */
-		"temp",					/* 30 */
-		"ph",					/* 31 */
-		"pe",					/* 32 */
-		"alkalinity",			/* 33 */
-		"alk",					/* 34 */
-		"ionic_strength",		/* 35 */
-		"mu",					/* 36 */
-		"water",				/* 37 */
-		"high_precision",		/* 38 */
-		"user_punch",			/* 39 */
-		"mol",					/* 40 */
-		"kin",					/* 41 */
-		"charge_balance",		/* 42 */
-		"percent_error",		/* 43 */
-		"selected_out",			/* 44 */
-		"selected_output",		/* 45 */
-		"isotopes",				/* 46 */
-		"calculate_values",		/* 47 */
-		"equilibrium_phase"     /* 48 */
-	};
-	int count_opt_list = 49;
-
-	int i, l;
-	char file_name[MAX_LENGTH], token[MAX_LENGTH];
-
-	punch.in = TRUE;
-	punch.new_def = TRUE;
-	punch.count_totals = 0;
-	punch.count_molalities = 0;
-	punch.count_activities = 0;
-	punch.count_pure_phases = 0;
-	punch.count_si = 0;
-	punch.count_gases = 0;
-	punch.count_kinetics = 0;
-	punch.count_s_s = 0;
-/*
- *   Read eqn from file and call parser
- */
-	opt_save = OPTION_ERROR;
-	return_value = UNKNOWN;
-	for (;;)
-	{
-		opt = get_option(opt_list, count_opt_list, &next_char);
-		if (opt == OPTION_DEFAULT)
-		{
-			opt = opt_save;
-		}
-		opt_save = opt;
-		switch (opt)
-		{
-		case OPTION_EOF:		/* end of file */
-			return_value = EOF;
-			break;
-		case OPTION_KEYWORD:	/* keyword */
-			return_value = KEYWORD;
-			break;
-		case OPTION_DEFAULT:
-		case OPTION_ERROR:
-			input_error++;
-			error_msg("Unknown input in SELECTED_OUTPUT keyword.", CONTINUE);
-			error_msg(line_save, CONTINUE);
-			break;
-		case 0:				/* file name */
-			/* copy_token(file_name, &next_char, &l); */
-			if (string_trim(next_char) != EMPTY)
-			{
-				strcpy(file_name, next_char);
-				have_punch_name = TRUE;
-				punch_close();
-				if (!punch_open(file_name))
-				{
-					error_string = sformatf( "Can`t open file, %s.", file_name);
-					input_error++;
-					error_msg(error_string, CONTINUE);
-				}
-				selected_output_file_name = (char*)free_check_null(selected_output_file_name);
-				selected_output_file_name = string_duplicate(file_name);
-			}
-			opt_save = OPTION_ERROR;
-			break;
-		case 1:				/* totals */
-			while ((i = copy_token(token, &next_char, &l)) != EMPTY)
-			{
-				if (i != UPPER && token[0] != '[')
-				{
-					error_string = sformatf( "Expected element name to"
-							" begin with upper case letter.");
-					warning_msg(error_string);
-				}
-				else
-				{
-					punch.count_totals++;
-					punch.totals =
-						(struct name_master *) PHRQ_realloc(punch.totals,
-															(size_t) punch.
-															count_totals *
-															sizeof(struct
-																   name_master));
-					if (punch.totals == NULL)
-						malloc_error();
-					punch.totals[punch.count_totals - 1].name =
-						string_hsave(token);
-				}
-			}
-			break;
-		case 2:				/* molalities */
-		case 40:				/* mol */
-			while ((i = copy_token(token, &next_char, &l)) != EMPTY)
-			{
-				if (i != UPPER && token[0] != '(' && (token[0] != '['))
-				{
-					error_string = sformatf( "Expected species name to"
-							" begin with upper case letter.");
-					warning_msg(error_string);
-				}
-				else
-				{
-					punch.count_molalities++;
-					punch.molalities =
-						(struct name_species *) PHRQ_realloc(punch.
-															 molalities,
-															 (size_t) punch.
-															 count_molalities
-															 *
-															 sizeof(struct
-																	name_species));
-					if (punch.molalities == NULL)
-						malloc_error();
-					punch.molalities[punch.count_molalities - 1].name =
-						string_hsave(token);
-				}
-			}
-			break;
-		case 3:				/* activities */
-			while ((i = copy_token(token, &next_char, &l)) != EMPTY)
-			{
-				if (i != UPPER && token[0] != '(' && (token[0] != '['))
-				{
-					error_string = sformatf( "Expected species name to"
-							" begin with upper case letter.");
-					warning_msg(error_string);
-				}
-				else
-				{
-					punch.count_activities++;
-					punch.activities =
-						(struct name_species *) PHRQ_realloc(punch.
-															 activities,
-															 (size_t) punch.
-															 count_activities
-															 *
-															 sizeof(struct
-																	name_species));
-					if (punch.activities == NULL)
-						malloc_error();
-					punch.activities[punch.count_activities - 1].name =
-						string_hsave(token);
-				}
-			}
-			break;
-		case 4:				/* pure_phases */
-		case 8:				/* equilibrium_phases */
-		case 9:				/* equilibria */
-		case 10:			/* equilibrium */
-		case 11:			/* pure */
-		case 48:            /* equilibrium_phase */
-			while ((i = copy_token(token, &next_char, &l)) != EMPTY)
-			{
-				punch.count_pure_phases++;
-				punch.pure_phases =
-					(struct name_phase *) PHRQ_realloc(punch.pure_phases,
-													   (size_t) punch.
-													   count_pure_phases *
-													   sizeof(struct
-															  name_phase));
-				if (punch.pure_phases == NULL)
-					malloc_error();
-				punch.pure_phases[punch.count_pure_phases - 1].name =
-					string_hsave(token);
-			}
-			break;
-		case 5:				/* si */
-		case 6:				/* saturation_index */
-			while ((i = copy_token(token, &next_char, &l)) != EMPTY)
-			{
-				punch.count_si++;
-				punch.si =
-					(struct name_phase *) PHRQ_realloc(punch.si,
-													   (size_t) punch.
-													   count_si *
-													   sizeof(struct
-															  name_phase));
-				if (punch.si == NULL)
-					malloc_error();
-				punch.si[punch.count_si - 1].name = string_hsave(token);
-			}
-			break;
-		case 7:				/* gases */
-			while ((i = copy_token(token, &next_char, &l)) != EMPTY)
-			{
-				punch.count_gases++;
-				punch.gases =
-					(struct name_phase *) PHRQ_realloc(punch.gases,
-													   (size_t) punch.
-													   count_gases *
-													   sizeof(struct
-															  name_phase));
-				if (punch.gases == NULL)
-					malloc_error();
-				punch.gases[punch.count_gases - 1].name = string_hsave(token);
-			}
-			break;
-		case 12:				/* inverse */
-		case 16:				/* inverse_modeling */
-			punch.inverse = get_true_false(next_char, TRUE);
-			opt_save = OPTION_ERROR;
-			break;
-		case 13:				/* kinetic_reactants */
-		case 14:				/* kinetics */
-		case 41:				/* kin */
-			while ((i = copy_token(token, &next_char, &l)) != EMPTY)
-			{
-				punch.count_kinetics++;
-				punch.kinetics =
-					(struct name_phase *) PHRQ_realloc(punch.kinetics,
-													   (size_t) punch.
-													   count_kinetics *
-													   sizeof(struct
-															  name_phase));
-				if (punch.kinetics == NULL)
-					malloc_error();
-				punch.kinetics[punch.count_kinetics - 1].name =
-					string_hsave(token);
-			}
-			break;
-		case 15:				/* solid_solutions */
-			while ((i = copy_token(token, &next_char, &l)) != EMPTY)
-			{
-				punch.count_s_s++;
-				punch.s_s =
-					(struct name_phase *) PHRQ_realloc(punch.s_s,
-													   (size_t) punch.
-													   count_s_s *
-													   sizeof(struct
-															  name_phase));
-				if (punch.s_s == NULL)
-					malloc_error();
-				punch.s_s[punch.count_s_s - 1].name = string_hsave(token);
-			}
-			break;
-		case 46:				/* isotopes */
-			while ((i = copy_token(token, &next_char, &l)) != EMPTY)
-			{
-				if (i != UPPER && token[0] != '[')
-				{
-					error_string = sformatf( "Expected element name to"
-							" begin with upper case letter.");
-					warning_msg(error_string);
-				}
-				else
-				{
-					punch.count_isotopes++;
-					punch.isotopes =
-						(struct name_master *) PHRQ_realloc(punch.isotopes,
-															(size_t) punch.
-															count_isotopes *
-															sizeof(struct
-																   name_master));
-					if (punch.isotopes == NULL)
-						malloc_error();
-					punch.isotopes[punch.count_isotopes - 1].name =
-						string_hsave(token);
-				}
-			}
-			break;
-		case 47:				/* calculate_values */
-			while ((i = copy_token(token, &next_char, &l)) != EMPTY)
-			{
-				punch.count_calculate_values++;
-				punch.calculate_values =
-					(struct name_master *) PHRQ_realloc(punch.
-														calculate_values,
-														(size_t) punch.
-														count_calculate_values
-														*
-														sizeof(struct
-															   name_master));
-				if (punch.calculate_values == NULL)
-					malloc_error();
-				punch.calculate_values[punch.count_calculate_values -
-									   1].name = string_hsave(token);
-			}
-			break;
-		case 17:				/* reset */
-			value = get_true_false(next_char, TRUE);
-			/* matches print order */
-			punch.sim = value;
-			punch.state = value;
-			punch.soln = value;
-			punch.dist = value;
-			punch.time = value;
-			punch.step = value;
-			punch.ph = value;
-			punch.pe = value;
-			punch.rxn = value;
-			punch.temp = value;
-			punch.alk = value;
-			punch.mu = value;
-			punch.water = value;
-			punch.charge_balance = value;
-			punch.percent_error = value;
-			opt_save = OPTION_ERROR;
-			break;
-		case 18:				/* simulation */
-		case 19:				/* sim */
-			punch.sim = get_true_false(next_char, TRUE);
-			opt_save = OPTION_ERROR;
-			break;
-		case 20:				/* state */
-			punch.state = get_true_false(next_char, TRUE);
-			opt_save = OPTION_ERROR;
-			break;
-		case 21:				/* solution */
-		case 22:				/* soln */
-			punch.soln = get_true_false(next_char, TRUE);
-			opt_save = OPTION_ERROR;
-			break;
-		case 23:				/* distance */
-		case 24:				/* dist */
-			punch.dist = get_true_false(next_char, TRUE);
-			opt_save = OPTION_ERROR;
-			break;
-		case 25:				/* time */
-			punch.time = get_true_false(next_char, TRUE);
-			opt_save = OPTION_ERROR;
-			break;
-		case 26:				/* step */
-			punch.step = get_true_false(next_char, TRUE);
-			opt_save = OPTION_ERROR;
-			break;
-		case 27:				/* reaction */
-		case 28:				/* rxn */
-			punch.rxn = get_true_false(next_char, TRUE);
-			opt_save = OPTION_ERROR;
-			break;
-		case 29:				/* temperature */
-		case 30:				/* temp */
-			punch.temp = get_true_false(next_char, TRUE);
-			opt_save = OPTION_ERROR;
-			break;
-		case 31:				/* ph */
-			punch.ph = get_true_false(next_char, TRUE);
-			opt_save = OPTION_ERROR;
-			break;
-		case 32:				/* pe */
-			punch.pe = get_true_false(next_char, TRUE);
-			opt_save = OPTION_ERROR;
-			break;
-		case 33:				/* alkalinity */
-		case 34:				/* alk */
-			punch.alk = get_true_false(next_char, TRUE);
-			opt_save = OPTION_ERROR;
-			break;
-		case 35:				/* ionic strength */
-		case 36:				/* mu */
-			punch.mu = get_true_false(next_char, TRUE);
-			opt_save = OPTION_ERROR;
-			break;
-		case 37:				/* water */
-			punch.water = get_true_false(next_char, TRUE);
-			opt_save = OPTION_ERROR;
-			break;
-		case 38:				/* high_precision */
-			punch.high_precision = get_true_false(next_char, TRUE);
-			if (punch.high_precision == TRUE /*&& convergence_tolerance > 1e-12*/)
-			{
-				convergence_tolerance = 1e-12;
-			}
-			opt_save = OPTION_ERROR;
-			break;
-		case 39:				/* user_punch */
-			punch.user_punch = get_true_false(next_char, TRUE);
-			opt_save = OPTION_ERROR;
-			break;
-		case 42:				/* charge_balance */
-			punch.charge_balance = get_true_false(next_char, TRUE);
-			opt_save = OPTION_ERROR;
-			break;
-		case 43:				/* percent_error */
-			punch.percent_error = get_true_false(next_char, TRUE);
-			opt_save = OPTION_ERROR;
-			break;
-		case 44:				/* selected_out */
-		case 45:				/* selected_output */
-			warning_msg("Use PRINT; -selected_output, not SELECTED_OUTPUT; -selected_output");
-			pr.punch = get_true_false(next_char, TRUE);
-			opt_save = OPTION_ERROR;
-			break;
-		}
-		if (return_value == EOF || return_value == KEYWORD)
-			break;
-	}
-	if (!have_punch_name)
-	{
-		punch_close();
-		if (!punch_open("selected.out"))
-		{
-			error_string = sformatf( "Can`t open file, %s.", "selected.out");
-			input_error++;
-			error_msg(error_string, CONTINUE);
-		}
-	}
-
-	return (return_value);
-}
-#endif
 /* ---------------------------------------------------------------------- */
 int Phreeqc::
 read_solution(void)
@@ -5651,11 +4765,9 @@ read_solution(void)
  *	 ERROR   if error occurred reading data
  *
  */
-	int n_user, n_user_end;
-	char *description;
-
+	int n_user;
 	int return_value, opt;
-	char *next_char;
+	const char* next_char;
 	const char *opt_list[] = {
 		"temp",					/* 0 */
 		"temperature",			/* 1 */
@@ -5673,24 +4785,16 @@ read_solution(void)
 		"potential"				/* 13 */
 	};
 	int count_opt_list = 14;
-/*
- *   Read solution number and description
- */
-	char *ptr;
-	ptr = line;
-	read_number_description(ptr, &n_user, &n_user_end, &description);
 
 	cxxSolution temp_solution;
+	const char* cptr = line;
+	temp_solution.read_number_description(cptr);
+	n_user = temp_solution.Get_n_user();
 	temp_solution.Set_new_def(true);
 	temp_solution.Create_initial_data();
 	cxxISolution *isoln_ptr = temp_solution.Get_initial_data();
 	CParser parser(this->phrq_io);
 
-	temp_solution.Set_n_user(n_user);
-	temp_solution.Set_n_user_end(n_user_end);
-	temp_solution.Set_description(description);
-	free_check_null(description);
-
 	if (!use.Get_solution_in())
 	{
 		use.Set_solution_in(true);
@@ -5707,8 +4811,8 @@ read_solution(void)
 		opt = get_option(opt_list, count_opt_list, &next_char);
 		if (opt == OPTION_DEFAULT)
 		{
-			ptr = next_char;
-			if (copy_token(token, &ptr) == CParser::TT_DIGIT)
+			cptr = next_char;
+			if (copy_token(token, &cptr) == CParser::TT_DIGIT)
 			{
 				opt = 9;
 			}
@@ -5786,7 +4890,7 @@ read_solution(void)
 				const char * str = string_hsave(token.c_str());
 				//isoln_ptr->Set_default_pe(token);
 				isoln_ptr->Set_default_pe(str);
-				cxxChemRxn temp_chem_reaction;
+				CReaction temp_chem_reaction;
 				isoln_ptr->Get_pe_reactions()[token] = temp_chem_reaction;
 			}
 			else
@@ -5853,20 +4957,18 @@ read_solution(void)
 				temp_isotope.Set_isotope_name(token.c_str());
 				/* read and save element name */
 				{
-					char *temp_iso_name = string_duplicate(token.c_str());
-					char *ptr1 = temp_iso_name;
-					get_num(&ptr1, &dummy);
+					std::string temp_iso_name = token.c_str();
+					const char* cptr1 = temp_iso_name.c_str();
+					get_num(&cptr1, &dummy);
 					temp_isotope.Set_isotope_number(dummy);
-					if (ptr1[0] == '\0' || isupper((int) ptr1[0]) == FALSE)
+					if (cptr1[0] == '\0' || isupper((int) cptr1[0]) == FALSE)
 					{
 						error_msg("Expecting element name.", PHRQ_io::OT_CONTINUE);
 						error_msg(line_save, PHRQ_io::OT_CONTINUE);
 						input_error++;
-						temp_iso_name = (char*)free_check_null(temp_iso_name);
 						return (CParser::PARSER_ERROR);
 					}
-					temp_isotope.Set_elt_name(ptr1);
-					temp_iso_name = (char*)free_check_null(temp_iso_name);
+					temp_isotope.Set_elt_name(cptr1);
 				}
 				/* read and store isotope ratio */
 				if (copy_token(token, &next_char) != CParser::TT_DIGIT)
@@ -5877,7 +4979,7 @@ read_solution(void)
 					error_msg(error_string, CONTINUE);
 					continue;
 				}
-				sscanf(token.c_str(), SCANFORMAT, &dummy);
+				(void)sscanf(token.c_str(), SCANFORMAT, &dummy);
 				temp_isotope.Set_ratio(dummy);
 				temp_isotope.Set_ratio_uncertainty(NAN);
 
@@ -5893,7 +4995,7 @@ read_solution(void)
 						error_msg(error_string, PHRQ_io::OT_CONTINUE);
 						continue;
 					}
-					sscanf(token.c_str(), SCANFORMAT, &dummy);
+					(void)sscanf(token.c_str(), SCANFORMAT, &dummy);
 					temp_isotope.Set_ratio_uncertainty(dummy);
 					temp_isotope.Set_ratio_uncertainty_defined(true);
 				}
@@ -5916,7 +5018,7 @@ read_solution(void)
 				}
 				else
 				{
-					sscanf(token.c_str(), SCANFORMAT, &dummy);
+					(void)sscanf(token.c_str(), SCANFORMAT, &dummy);
 					temp_solution.Set_mass_water(dummy);
 				}
 			}
@@ -5960,7 +5062,7 @@ read_solution(void)
 				isoln_ptr->Get_comps()[temp_comp.Get_description()] = temp_comp;
 				if (temp_comp.Get_pe_reaction().size() > 0)
 				{
-					cxxChemRxn temp_chem_reaction;
+					CReaction temp_chem_reaction;
 					isoln_ptr->Get_pe_reactions()[temp_comp.Get_pe_reaction()] = temp_chem_reaction;
 				}
 			}
@@ -6015,12 +5117,13 @@ read_species(void)
  */
 	int i;
 	int association;
-	struct species *s_ptr;
-	struct elt_list *next_elt;
-	char *ptr, token[MAX_LENGTH];
+	class species *s_ptr;
+	const class elt_list *next_elt;
+	const char* cptr;
+	char token[MAX_LENGTH];
 	//bool vm_read = false;
 	int return_value, opt, opt_save;
-	char *next_char;
+	const char* next_char;
 	const char *opt_list[] = {
 		"no_check",				/* 0 */
 		"check",				/* 1 */
@@ -6140,11 +5243,10 @@ read_species(void)
 			paren_count = 0;
 			copy_token(token, &next_char, &i);
 			s_ptr->mole_balance = string_hsave(token);
-			ptr = token;
-			s_ptr->next_secondary =
-				(struct elt_list *) free_check_null(s_ptr->next_secondary);
-			get_secondary_in_species(&ptr, 1.0);
-			s_ptr->next_secondary = elt_list_save();
+			cptr = token;
+			s_ptr->next_secondary.clear();
+			get_secondary_in_species(&cptr, 1.0);
+			s_ptr->next_secondary = elt_list_vsave();
 /* debug
 			for (i = 0; i < count_elts; i++) {
 				output_msg(sformatf("%s\t%f\n", elt_list[i].elt->name,
@@ -6245,106 +5347,68 @@ read_species(void)
 			break;
 		case 16:				/* add_logk */
 		case 17:				/* add_log_k */
+		{
 			if (s_ptr == NULL)
 			{
 				error_string = sformatf(
-						"No reaction defined before option, %s.",
-						opt_list[opt]);
+					"No reaction defined before option, %s.",
+					opt_list[opt]);
 				error_msg(error_string, CONTINUE);
 				input_error++;
 				break;
 			}
-			if (s_ptr->count_add_logk == 0)
-			{
-				s_ptr->add_logk =
-					(struct name_coef *)
-					PHRQ_malloc(sizeof(struct name_coef));
-				if (s_ptr->add_logk == NULL)
-					malloc_error();
-			}
-			else
-			{
-				s_ptr->add_logk =
-					(struct name_coef *) PHRQ_realloc(s_ptr->add_logk,
-													  (size_t) ((s_ptr->
-																 count_add_logk
-																 +
-																 1) *
-																sizeof
-																(struct
-																 name_coef)));
-				if (s_ptr->add_logk == NULL)
-					malloc_error();
-			}
+			size_t count_add_logk = s_ptr->add_logk.size();
+			s_ptr->add_logk.resize(count_add_logk + 1);
 			/* read name */
 			if (copy_token(token, &next_char, &i) == EMPTY)
 			{
 				input_error++;
 				error_string = sformatf(
-						"Expected the name of a NAMED_EXPRESSION.");
+					"Expected the name of a NAMED_EXPRESSION.");
 				error_msg(error_string, CONTINUE);
 				break;
 			}
-			s_ptr->add_logk[s_ptr->count_add_logk].name = string_hsave(token);
+			s_ptr->add_logk[count_add_logk].name = string_hsave(token);
 			/* read coef */
 			i = sscanf(next_char, SCANFORMAT,
-					   &s_ptr->add_logk[s_ptr->count_add_logk].coef);
+				&s_ptr->add_logk[count_add_logk].coef);
 			if (i <= 0)
 			{
-				s_ptr->add_logk[s_ptr->count_add_logk].coef = 1;
+				s_ptr->add_logk[count_add_logk].coef = 1;
 			}
-			s_ptr->count_add_logk++;
 			opt_save = OPTION_DEFAULT;
-			break;
+		}
+		break;
 		case 18:				/* add_constant */
+		{
 			if (s_ptr == NULL)
 			{
 				error_string = sformatf(
-						"No reaction defined before option, %s.",
-						opt_list[opt]);
+					"No reaction defined before option, %s.",
+					opt_list[opt]);
 				error_msg(error_string, CONTINUE);
 				input_error++;
 				break;
 			}
-			if (s_ptr->count_add_logk == 0)
-			{
-				s_ptr->add_logk =
-					(struct name_coef *)
-					PHRQ_malloc(sizeof(struct name_coef));
-				if (s_ptr->add_logk == NULL)
-					malloc_error();
-			}
-			else
-			{
-				s_ptr->add_logk =
-					(struct name_coef *) PHRQ_realloc(s_ptr->add_logk,
-													  (size_t) ((s_ptr->
-																 count_add_logk
-																 +
-																 1) *
-																sizeof
-																(struct
-																 name_coef)));
-				if (s_ptr->add_logk == NULL)
-					malloc_error();
-			}
+			size_t count_add_logk = s_ptr->add_logk.size();
+			s_ptr->add_logk.resize(count_add_logk + 1);
 			i = sscanf(next_char, SCANFORMAT,
-					   &s_ptr->add_logk[s_ptr->count_add_logk].coef);
+				&s_ptr->add_logk[count_add_logk].coef);
 			if (i <= 0)
 			{
 				input_error++;
 				error_string = sformatf(
-						"Expected the constant to add for log_K definition.");
+					"Expected the constant to add for log_K definition.");
 				error_msg(error_string, CONTINUE);
 				break;
 			}
 			/* set name */
-			s_ptr->add_logk[s_ptr->count_add_logk].name =
+			s_ptr->add_logk[count_add_logk].name =
 				string_hsave("XconstantX");
 			/* read coef */
-			s_ptr->count_add_logk++;
 			opt_save = OPTION_DEFAULT;
-			break;
+		}
+		break;
 		case 19:				/* tracer diffusion coefficient */
 			if (s_ptr == NULL)
 			{
@@ -6433,20 +5497,22 @@ read_species(void)
 			opt_save = OPTION_DEFAULT;
 			break;
 		case OPTION_DEFAULT:
-/*
- *   Get space for species information and parse equation
- */
+		{
+			/*
+			 *   Get space for species information and parse equation
+			 */
 			s_ptr = NULL;
-			if (parse_eq(line, &next_elt, association) == ERROR)
+			std::vector<class elt_list> new_elt_list;
+			if (parse_eq(line, new_elt_list, association) == ERROR)
 			{
 				parse_error++;
 				error_msg("Parsing equation.", CONTINUE);
 				error_msg(line_save, CONTINUE);
 				break;
 			}
-/*
- *   Get pointer to each species in the reaction, store new species if necessary
- */
+			/*
+			 *   Get pointer to each species in the reaction, store new species if necessary
+			 */
 			trxn.token[0].s =
 				s_store(trxn.token[0].name, trxn.token[0].z, TRUE);
 			for (i = 1; i < count_trxn; i++)
@@ -6454,11 +5520,12 @@ read_species(void)
 				trxn.token[i].s =
 					s_store(trxn.token[i].name, trxn.token[i].z, FALSE);
 			}
-/*
- *   Save element list and carbon, hydrogen, and oxygen in species
- */
-			trxn.token[0].s->next_elt = next_elt;
-			trxn.token[0].s->next_secondary = NULL;
+			/*
+			 *   Save element list and carbon, hydrogen, and oxygen in species
+			 */
+			trxn.token[0].s->next_elt = new_elt_list;
+			trxn.token[0].s->next_secondary.clear();
+			next_elt = &trxn.token[0].s->next_elt[0];
 			for (; next_elt->elt != NULL; next_elt++)
 			{
 				if (strcmp(next_elt->elt->name, "C") == 0)
@@ -6474,18 +5541,14 @@ read_species(void)
 					trxn.token[0].s->o = next_elt->coef;
 				}
 			}
-/*
- *   Malloc space for species reaction
- */
-			trxn.token[0].s->rxn = rxn_alloc(count_trxn + 1);
-/*
- *   Copy reaction to reaction for species
- */
+			/*
+			 *   Copy reaction to reaction for species
+			 */
 			trxn_copy(trxn.token[0].s->rxn);
 			s_ptr = trxn.token[0].s;
-/*
- *   Default gamma data
- */
+			/*
+			 *   Default gamma data
+			 */
 			s_ptr->dha = 0.0;
 			s_ptr->dhb = 0.0;
 			if (equal(s_ptr->z, 0.0, TOL) == TRUE)
@@ -6497,9 +5560,9 @@ read_species(void)
 			{
 				s_ptr->gflag = 1;	/* Davies */
 			}
-/*
- *   Set type for species
- */
+			/*
+			 *   Set type for species
+			 */
 			if (strcmp(trxn.token[0].s->name, "H+") == 0)
 			{
 				s_hplus = trxn.token[0].s;
@@ -6541,7 +5604,8 @@ read_species(void)
 				trxn.token[0].s->type = AQ;
 			}
 			opt_save = OPTION_DEFAULT;
-			break;
+		}
+		break;
 		}
 		if (return_value == EOF || return_value == KEYWORD)
 			break;
@@ -6559,17 +5623,17 @@ read_use(void)
  *   in reaction calculation
  */
 	int i, l, n_user, return_value;
-	char *ptr;
+	const char* cptr;
 	char token[MAX_LENGTH], token1[MAX_LENGTH];;
 /*
  *   Read "use"
  */
-	ptr = line;
-	copy_token(token, &ptr, &l);
+	cptr = line;
+	copy_token(token, &cptr, &l);
 /*
  *   Read keyword
  */
-	copy_token(token, &ptr, &l);
+	copy_token(token, &cptr, &l);
 	check_key(token);
 	if (next_keyword != Keywords::KEY_SOLUTION				&&
 		next_keyword != Keywords::KEY_MIX					&&
@@ -6596,10 +5660,10 @@ read_use(void)
 	strcpy(token1, token);
 	for (;;)
 	{
-		i = copy_token(token, &ptr, &l);
+		i = copy_token(token, &cptr, &l);
 		if (i == DIGIT)
 		{
-			sscanf(token, "%d", &n_user);
+			(void)sscanf(token, "%d", &n_user);
 			if (n_user < 0)
 			{
 				error_msg("Number must be a positive integer.", CONTINUE);
@@ -6780,15 +5844,14 @@ read_surface_species(void)
 	int i, j;
 	int association;
 	char token[MAX_LENGTH];
-	char *ptr;
+	const char* cptr;
 	LDBLE offset;
 
-	struct species *s_ptr;
-	struct elt_list *next_elt;
-	struct rxn_token *token_ptr;
+	class species *s_ptr;
+	const class elt_list *next_elt;
 
 	int return_value, opt, opt_save;
-	char *next_char;
+	const char* next_char;
 	const char *opt_list[] = {
 		"no_check",				/* 0 */
 		"check",				/* 1 */
@@ -6879,11 +5942,10 @@ read_surface_species(void)
 			paren_count = 0;
 			copy_token(token, &next_char, &i);
 			s_ptr->mole_balance = string_hsave(token);
-			ptr = token;
-			s_ptr->next_secondary =
-				(struct elt_list *) free_check_null(s_ptr->next_secondary);
-			get_secondary_in_species(&ptr, 1.0);
-			s_ptr->next_secondary = elt_list_save();
+			cptr = token;
+			s_ptr->next_secondary.clear();
+			get_secondary_in_species(&cptr, 1.0);
+			s_ptr->next_secondary = elt_list_vsave();
 			/* debug
 			   for (i = 0; i < count_elts; i++) {
 			   output_msg(sformatf("%s\t%f\n", elt_list[i].elt->name,
@@ -6955,112 +6017,66 @@ read_surface_species(void)
 			break;
 		case 13:				/* add_logk */
 		case 14:				/* add_log_k */
+		{
 			if (s_ptr == NULL)
 			{
 				error_string = sformatf(
-						"No reaction defined before option, %s.",
-						opt_list[opt]);
+					"No reaction defined before option, %s.",
+					opt_list[opt]);
 				error_msg(error_string, CONTINUE);
 				input_error++;
 				break;
 			}
-			if (s_ptr->count_add_logk == 0)
-			{
-				s_ptr->add_logk =
-					(struct name_coef *)
-					PHRQ_malloc(sizeof(struct name_coef));
-				if (s_ptr->add_logk == NULL)
-				{
-					malloc_error();
-					return (OK);
-				}
-			}
-			else
-			{
-				s_ptr->add_logk =
-					(struct name_coef *) PHRQ_realloc(s_ptr->add_logk,
-													  (size_t) ((s_ptr->
-																 count_add_logk
-																 +
-																 1) *
-																sizeof
-																(struct
-																 name_coef)));
-				if (s_ptr->add_logk == NULL)
-				{
-					malloc_error();
-					return (OK);
-				}
-			}
+			size_t count_add_logk = s_ptr->add_logk.size();
+			s_ptr->add_logk.resize(count_add_logk + 1);
 			/* read name */
 			if (copy_token(token, &next_char, &i) == EMPTY)
 			{
 				input_error++;
 				error_string = sformatf(
-						"Expected the name of a NAMED_EXPRESSION.");
+					"Expected the name of a NAMED_EXPRESSION.");
 				error_msg(error_string, CONTINUE);
 				break;
 			}
-			s_ptr->add_logk[s_ptr->count_add_logk].name = string_hsave(token);
+			s_ptr->add_logk[count_add_logk].name = string_hsave(token);
 			/* read coef */
 			i = sscanf(next_char, SCANFORMAT,
-					   &s_ptr->add_logk[s_ptr->count_add_logk].coef);
+				&s_ptr->add_logk[count_add_logk].coef);
 			if (i <= 0)
 			{
-				s_ptr->add_logk[s_ptr->count_add_logk].coef = 1;
+				s_ptr->add_logk[count_add_logk].coef = 1;
 			}
-			s_ptr->count_add_logk++;
 			opt_save = OPTION_DEFAULT;
-			break;
+		}
+		break;
 		case 15:				/* add_constant */
+		{
 			if (s_ptr == NULL)
 			{
 				error_string = sformatf(
-						"No reaction defined before option, %s.",
-						opt_list[opt]);
+					"No reaction defined before option, %s.",
+					opt_list[opt]);
 				error_msg(error_string, CONTINUE);
 				input_error++;
 				break;
 			}
-			if (s_ptr->count_add_logk == 0)
-			{
-				s_ptr->add_logk =
-					(struct name_coef *)
-					PHRQ_malloc(sizeof(struct name_coef));
-				if (s_ptr->add_logk == NULL)
-					malloc_error();
-			}
-			else
-			{
-				s_ptr->add_logk =
-					(struct name_coef *) PHRQ_realloc(s_ptr->add_logk,
-													  (size_t) ((s_ptr->
-																 count_add_logk
-																 +
-																 1) *
-																sizeof
-																(struct
-																 name_coef)));
-				if (s_ptr->add_logk == NULL)
-					malloc_error();
-			}
-			i = sscanf(next_char, SCANFORMAT,
-					   &s_ptr->add_logk[s_ptr->count_add_logk].coef);
+			size_t count_add_logk = s_ptr->add_logk.size();
+			s_ptr->add_logk.resize(count_add_logk + 1);
+			i = sscanf(next_char, SCANFORMAT, &s_ptr->add_logk[count_add_logk].coef);
 			if (i <= 0)
 			{
 				input_error++;
 				error_string = sformatf(
-						"Expected the constant to add for log_K definition.");
+					"Expected the constant to add for log_K definition.");
 				error_msg(error_string, CONTINUE);
 				break;
 			}
 			/* set name */
-			s_ptr->add_logk[s_ptr->count_add_logk].name =
+			s_ptr->add_logk[count_add_logk].name =
 				string_hsave("XconstantX");
-			/* read coef */
-			s_ptr->count_add_logk++;
 			opt_save = OPTION_DEFAULT;
-			break;
+		}
+		break;
 		case 16:				/* cd_music */
 		case 17:				/* music */
 			if (s_ptr == NULL)
@@ -7084,7 +6100,7 @@ read_surface_species(void)
 			s_ptr->dz[2] = s_ptr->cd_music[2];
 			for (j = 0; j < 3; j++)
 			{
-				s_ptr->rxn->dz[j] = s_ptr->dz[j];
+				s_ptr->rxn.dz[j] = s_ptr->dz[j];
 			}
 			opt_save = OPTION_DEFAULT;
 			break;
@@ -7103,11 +6119,13 @@ read_surface_species(void)
 			opt_save = OPTION_DEFAULT;
 			break;
 		case OPTION_DEFAULT:
+		{
 			/*
 			 *   Get surface species information and parse equation
 			 */
 			s_ptr = NULL;
-			if (parse_eq(line, &next_elt, association) == ERROR)
+			std::vector<class elt_list> new_elt_list;
+			if (parse_eq(line, new_elt_list, association) == ERROR)
 			{
 				parse_error++;
 				error_msg("Parsing equation.", CONTINUE);
@@ -7117,8 +6135,7 @@ read_surface_species(void)
 			/*
 			 *   Get pointer to each species in the reaction, store new species if necessary
 			 */
-			trxn.token[0].s =
-				s_store(trxn.token[0].name, trxn.token[0].z, TRUE);
+			trxn.token[0].s = s_store(trxn.token[0].name, trxn.token[0].z, TRUE);
 			for (i = 1; i < count_trxn; i++)
 			{
 				trxn.token[i].s =
@@ -7127,7 +6144,8 @@ read_surface_species(void)
 			/*
 			 *   Save element list and carbon, hydrogen, and oxygen in species
 			 */
-			trxn.token[0].s->next_elt = next_elt;
+			trxn.token[0].s->next_elt = new_elt_list;
+			next_elt = &trxn.token[0].s->next_elt[0];
 			for (; next_elt->elt != NULL; next_elt++)
 			{
 				if (strcmp(next_elt->elt->name, "C") == 0)
@@ -7143,36 +6161,10 @@ read_surface_species(void)
 					trxn.token[0].s->o = next_elt->coef;
 				}
 			}
-#ifdef SKIP
-			// need to do this in tidy in case surface master species not yet defined
-			/*
-			 *   Find coefficient of surface in rxn, store in equiv
-			 */
-			trxn.token[0].s->equiv = 0.0;
-			for (i = 1; i < count_trxn; i++)
-			{
-				if (trxn.token[i].s->type == SURF)
-				{
-					trxn.token[0].s->equiv = trxn.token[i].coef;
-				}
-			}
-			if (trxn.token[0].s->equiv == 0.0)
-				trxn.token[0].s->equiv = 1.0;
-#endif
-			/*
-			 *   Malloc space for species reaction
-			 */
-			trxn.token[0].s->rxn = rxn_alloc(count_trxn + 1);
 			/*
 			 *   Copy reaction to reaction for species
 			 */
-			token_ptr = trxn.token[0].s->rxn->token;
-			for (i = 0; i < count_trxn; i++)
-			{
-				token_ptr[i].s = trxn.token[i].s;
-				token_ptr[i].coef = trxn.token[i].coef;
-			}
-			token_ptr[i].s = NULL;
+			trxn_copy(trxn.token[0].s->rxn);
 			/*
 			 *   Set type for species
 			 */
@@ -7185,7 +6177,8 @@ read_surface_species(void)
 			s_ptr->dha = 0.0;
 			s_ptr->dhb = 0.0;
 			opt_save = OPTION_DEFAULT;
-			break;
+		}
+		break;
 		}
 		if (return_value == EOF || return_value == KEYWORD)
 			break;
@@ -7210,14 +6203,12 @@ read_surface(void)
 	 *   ERROR   if error occurred reading data
 	 *
 	 */
-	int n_user, n_user_end;
+	int n_user;
 	LDBLE conc;
-	char *ptr, *ptr1;
-	char *description;
+	const char* cptr, *cptr1;
 	std::string token, token1, name;
-
 	int return_value, opt;
-	char *next_char;
+	const char* next_char;
 	const char *opt_list[] = {
 		"equilibrate",          /* 0 */
 		"equil",                /* 1 */
@@ -7234,28 +6225,23 @@ read_surface(void)
 		"constant_capacitance", /* 12 */
 		"ccm",                  /* 13 */
         "equilibrium",          /* 14 */
-		"site_units"            /* 15 */
+		"site_units",           /* 15 */
+		"ddl"                   /* 16 */
 	};
-	int count_opt_list = 16;
+	int count_opt_list = 17;
 	/*
 	 * kin_surf is for Surfaces, related to kinetically reacting minerals
 	 *    they are defined if "sites" is followed by mineral name:
 	 *    Surf_wOH  Manganite  [equilibrium_phases or kinetics]      0.25    4000
 	 *    ^Name     mineral    ^switch		 ^prop.factor ^m2/mol
 	 */
-	/*
-	 *   Read surface number and description
-	 */
-	ptr = line;
-	read_number_description(ptr, &n_user, &n_user_end, &description);
 	cxxSurface temp_surface;
+	cptr = line;
+	temp_surface.read_number_description(cptr);
+	n_user = temp_surface.Get_n_user();
 	cxxSurfaceComp *comp_ptr = NULL;
 	cxxSurfaceCharge *charge_ptr = NULL;
 	temp_surface.Set_new_def(true);
-	temp_surface.Set_n_user(n_user);
-	temp_surface.Set_n_user_end(n_user_end);
-	temp_surface.Set_description(description);
-	free_check_null(description);
 
 	if (use.Get_surface_in() == FALSE)
 	{
@@ -7291,7 +6277,7 @@ read_surface(void)
 				if (i == DIGIT)
 				{
 					int j;
-					sscanf(token.c_str(), "%d", &j);
+					(void)sscanf(token.c_str(), "%d", &j);
 					temp_surface.Set_solution_equilibria(true);
 					temp_surface.Set_n_solution(j);
 					break;
@@ -7335,7 +6321,7 @@ read_surface(void)
 					int i = copy_token(token, &next_char);
 					if (i == DIGIT)
 					{
-						sscanf(token.c_str(), SCANFORMAT, &dummy);
+						(void)sscanf(token.c_str(), SCANFORMAT, &dummy);
 						temp_surface.Set_thickness(dummy);
 						thickness = 1;
 						continue;
@@ -7356,7 +6342,7 @@ read_surface(void)
 							int j = copy_token(token1, &next_char);
 							if (j == DIGIT)
 							{
-								sscanf(token1.c_str(), SCANFORMAT, &dummy);
+								(void)sscanf(token1.c_str(), SCANFORMAT, &dummy);
 								temp_surface.Set_debye_lengths(dummy);
 								continue;
 							}
@@ -7375,7 +6361,7 @@ read_surface(void)
 							int j = copy_token(token1, &next_char);
 							if (j == DIGIT)
 							{
-								sscanf(token1.c_str(), SCANFORMAT, &dummy);
+								(void)sscanf(token1.c_str(), SCANFORMAT, &dummy);
 								temp_surface.Set_DDL_viscosity(dummy);
 								continue;
 							}
@@ -7394,7 +6380,7 @@ read_surface(void)
 							int j = copy_token(token1, &next_char);
 							if (j == DIGIT)
 							{
-								sscanf(token1.c_str(), SCANFORMAT, &dummy);
+								(void)sscanf(token1.c_str(), SCANFORMAT, &dummy);
 								temp_surface.Set_DDL_limit(dummy);
 								continue;
 							}
@@ -7500,15 +6486,17 @@ read_surface(void)
 			/* constant capacitance model not implemented yet */
 			//error_msg("Constant capacitance model not implemented.", CONTINUE);
 			//input_error++;
-
+			break;
+		case 16:				/* ddl */
+			temp_surface.Set_type(cxxSurface::DDL);
 			break;
 		case OPTION_DEFAULT:
 			/*
 			 *   Read surface component
 			 */
 			{
-				ptr = line;
-				int i = copy_token(token, &ptr);
+				cptr = line;
+				int i = copy_token(token, &cptr);
 				if (i != UPPER && token[0] != '[')
 				{
 					error_msg
@@ -7519,12 +6507,13 @@ read_surface(void)
 					break;
 				}
 
-				cxxSurfaceComp temp_comp;
+				cxxSurfaceComp temp_comp(this->phrq_io);
+
 				temp_surface.Get_surface_comps().push_back(temp_comp);
 				comp_ptr = &(temp_surface.Get_surface_comps().back());
 				comp_ptr->Set_formula(token.c_str());
 
-				i = copy_token(token1, &ptr);
+				i = copy_token(token1, &cptr);
 				if (i == DIGIT)
 				{
 					/*
@@ -7549,7 +6538,7 @@ read_surface(void)
 
 					/* surface conc. is related to mineral or kinetics */
 					comp_ptr->Set_phase_name(token1.c_str());
-					int j = copy_token(token1, &ptr);
+					int j = copy_token(token1, &cptr);
 
 					/* read optional 'equilibrium_phases' or 'kinetics' */
 					if (j != DIGIT)
@@ -7571,7 +6560,7 @@ read_surface(void)
 							input_error++;
 							break;
 						}
-						j = copy_token(token1, &ptr);
+						j = copy_token(token1, &cptr);
 					}
 
 					/* read proportion */
@@ -7583,7 +6572,7 @@ read_surface(void)
 						input_error++;
 						break;
 					}
-					sscanf(token1.c_str(), SCANFORMAT, &dummy);
+					(void)sscanf(token1.c_str(), SCANFORMAT, &dummy);
 					comp_ptr->Set_phase_proportion(dummy);
 					/* real conc must be defined in tidy_model */
 					conc = 1.0;
@@ -7602,35 +6591,36 @@ read_surface(void)
 				*/
 				count_elts = 0;
 				paren_count = 0;
-				char * formula = string_duplicate(token.c_str());
-				ptr1 = formula;
-				get_elts_in_species(&ptr1, conc);
+				std::string formula = token.c_str();
+				cptr1 = formula.c_str();
+				get_elts_in_species(&cptr1, conc);
 				/*
 				*   save formula for adjusting number of exchange sites
 				*/
-				ptr1 = formula;
+				cptr1 = formula.c_str();
 				int l;
-				// name is work space
-				char * name = string_duplicate(formula);
-				name[0] = '\0';
-				get_token(&ptr1, name, &dummy, &l);
+				std::string name;
+				get_token(&cptr1, name, &dummy, &l);
 				comp_ptr->Set_formula_z(dummy);
 				cxxNameDouble nd = elt_list_NameDouble();
 				comp_ptr->Set_totals(nd);
 				/*
 				*   Search for charge structure
 				*/
-				ptr1 = formula;
-				get_elt(&ptr1, name, &l);
-				ptr1 = strchr(name, '_');
-				if (ptr1 != NULL)
-					ptr1[0] = '\0';
+				cptr1 = formula.c_str();
+				get_elt(&cptr1, name, &l);
+				{
+					std::string::size_type pos = name.find('_');
+					if (pos != std::string::npos)
+					{
+						name = name.substr(0, pos);
+					}
+				}
 				charge_ptr = temp_surface.Find_charge(name);
-				formula = (char*)free_check_null(formula);
 				if (charge_ptr == NULL)
 				{
-					cxxSurfaceCharge temp_charge;
-					temp_charge.Set_name(name);
+					cxxSurfaceCharge temp_charge(this->phrq_io);
+					temp_charge.Set_name(name.c_str());
 					if (comp_ptr->Get_phase_name().size() == 0
 						&& comp_ptr->Get_rate_name().size() == 0)
 					{
@@ -7645,12 +6635,11 @@ read_surface(void)
 					temp_surface.Get_surface_charges().push_back(temp_charge);
 					charge_ptr = temp_surface.Find_charge(name);
 				}
-				comp_ptr->Set_charge_name(name);
-				name = (char*)free_check_null(name);
+				comp_ptr->Set_charge_name(name.c_str());
 				/*
 				*   Read surface area (m2/g)
 				*/
-				copy_token(token1, &ptr);
+				copy_token(token1, &cptr);
 				if (sscanf(token1.c_str(), SCANFORMAT, &dummy) == 1)
 				{
 					charge_ptr->Set_specific_area(dummy);
@@ -7662,17 +6651,17 @@ read_surface(void)
 				/*
 				*   Read grams of solid (g)
 				*/
-				copy_token(token1, &ptr);
+				copy_token(token1, &cptr);
 				if (sscanf(token1.c_str(), SCANFORMAT, &dummy) == 1)
 				{
 					charge_ptr->Set_grams(dummy);
 				}
 				/* read Dw */
-				copy_token(token1, &ptr);
+				copy_token(token1, &cptr);
 				Utilities::str_tolower(token1);
 				if (strcmp(token1.c_str(), "dw") == 0)
 				{
-					int j = copy_token(token1, &ptr);
+					int j = copy_token(token1, &cptr);
 					if (j != DIGIT)
 					{
 						error_msg
@@ -7683,7 +6672,7 @@ read_surface(void)
 					}
 					else
 					{
-						sscanf(token1.c_str(), SCANFORMAT, &dummy);
+						(void)sscanf(token1.c_str(), SCANFORMAT, &dummy);
 						comp_ptr->Set_Dw(dummy);
 						if (dummy > 0)
 						{
@@ -7819,12 +6808,12 @@ read_surface_master_species(void)
 	 *   Reads master species data from data file or input file
 	 */
 	int l, return_value;
-	char *ptr, *ptr1;
+	const char* cptr, *cptr1;
 	LDBLE l_z;
-	struct species *s_ptr;
+	class species *s_ptr;
 	char token[MAX_LENGTH], token1[MAX_LENGTH];
 	int opt, opt_save;
-	char *next_char;
+	const char* next_char;
 	const char *opt_list[] = {
 		"capacitance",			/* 0 */
 		"cd_music_capacitance"	/* 1 */
@@ -7857,11 +6846,11 @@ read_surface_master_species(void)
 			/*
 			 *   Get "element" name with valence, allocate space, store
 			 */
-			ptr = line;
+			cptr = line;
 			/*
 			 *   Get element name and save pointer to character string
 			 */
-			if (copy_token(token, &ptr, &l) != UPPER && token[0] != '[')
+			if (copy_token(token, &cptr, &l) != UPPER && token[0] != '[')
 			{
 				parse_error++;
 				error_msg("Reading element for master species.", CONTINUE);
@@ -7873,21 +6862,15 @@ read_surface_master_species(void)
 			 *   Delete master if it exists
 			 */
 			master_delete(token);
-			/*
-			 *   Increase pointer array, if necessary,  and malloc space
-			 */
-			if (count_master + 4 >= max_master)
-			{
-				space((void **) ((void *) &master), count_master + 4,
-					  &max_master, sizeof(struct master *));
-			}
 			/*
 			 *   Save values in master and species structure for surface sites
 			 */
+			size_t count_master = master.size();
+			master.resize(count_master + 1);
 			master[count_master] = master_alloc();
 			master[count_master]->type = SURF;
 			master[count_master]->elt = element_store(token);
-			if (copy_token(token, &ptr, &l) != UPPER && token[0] != '[')
+			if (copy_token(token, &cptr, &l) != UPPER && token[0] != '[')
 			{
 				parse_error++;
 				error_msg("Reading surface master species name.", CONTINUE);
@@ -7901,9 +6884,10 @@ read_surface_master_species(void)
 			}
 			else
 			{
-				ptr1 = token;
-				get_token(&ptr1, token1, &l_z, &l);
-				master[count_master]->s = s_store(token1, l_z, FALSE);
+				cptr1 = token;
+				std::string token1;
+				get_token(&cptr1, token1, &l_z, &l);
+				master[count_master]->s = s_store(token1.c_str(), l_z, FALSE);
 			}
 			master[count_master]->primary = TRUE;
 			strcpy(token, master[count_master]->elt->name);
@@ -7913,8 +6897,8 @@ read_surface_master_species(void)
 			 */
 			strcpy(token1, token);
 			replace("_", " ", token1);
-			ptr1 = token1;
-			copy_token(token, &ptr1, &l);
+			cptr1 = token1;
+			copy_token(token, &cptr1, &l);
 			strcat(token, "_psi");
 			add_psi_master_species(token);
 			opt_save = OPTION_DEFAULT;
@@ -7931,9 +6915,9 @@ int Phreeqc::
 add_psi_master_species(char *token)
 /* ---------------------------------------------------------------------- */
 {
-	struct species *s_ptr;
-	struct master *master_ptr;
-	char *ptr;
+	class species *s_ptr;
+	class master *master_ptr;
+	const char* cptr;
 	char token1[MAX_LENGTH];
 	int i, n, plane;
 
@@ -7955,6 +6939,8 @@ add_psi_master_species(char *token)
 		master_ptr = master_search(token, &n);
 		if (master_ptr == NULL)
 		{
+			size_t count_master = master.size();
+			master.resize(count_master + 1);
 			master[count_master] = master_alloc();
 			master[count_master]->type = plane;
 			master[count_master]->elt = element_store(token);
@@ -7969,26 +6955,27 @@ add_psi_master_species(char *token)
 			}
 			count_elts = 0;
 			paren_count = 0;
-			ptr = token;
-			get_elts_in_species(&ptr, 1.0);
-			master[count_master]->s->next_elt = elt_list_save();
+			cptr = token;
+			get_elts_in_species(&cptr, 1.0);
+			master[count_master]->s->next_elt = elt_list_vsave();
 			master[count_master]->s->type = plane;
 			master[count_master]->primary = TRUE;
-			master[count_master]->s->rxn = rxn_alloc(3);
+
+			master[count_master]->s->rxn.token.resize(3);
 			/*
 			 *   Define reaction for psi
 			 */
 			for (i = 0; i < MAX_LOG_K_INDICES; i++)
 			{
-				master[count_master]->s->rxn->logk[i] = 0.0;
+				master[count_master]->s->rxn.logk[i] = 0.0;
 			}
-			master[count_master]->s->rxn->token[0].s =
+			master[count_master]->s->rxn.token[0].s =
 				master[count_master]->s;
-			master[count_master]->s->rxn->token[0].coef = -1.0;
-			master[count_master]->s->rxn->token[1].s =
+			master[count_master]->s->rxn.token[0].coef = -1.0;
+			master[count_master]->s->rxn.token[1].s =
 				master[count_master]->s;
-			master[count_master]->s->rxn->token[1].coef = 1.0;
-			master[count_master]->s->rxn->token[2].s = NULL;
+			master[count_master]->s->rxn.token[1].coef = 1.0;
+			master[count_master]->s->rxn.token[2].s = NULL;
 			count_master++;
 		}
 	}
@@ -8013,27 +7000,20 @@ read_title(void)
  *	 ERROR   if error occurred reading data
  *
  */
-	char *ptr, *ptr1;
-	int l, title_x_length, line_length;
+	const char* cptr, *cptr1;
+	int l;
 	int return_value;
 	char token[MAX_LENGTH];
 /*
  *   Read anything after keyword
  */
-	ptr = line;
-	copy_token(token, &ptr, &l);
-	ptr1 = ptr;
-	title_x = (char *) free_check_null(title_x);
-	if (copy_token(token, &ptr, &l) != EMPTY)
+	cptr = line;
+	copy_token(token, &cptr, &l);
+	cptr1 = cptr;
+	title_x.clear();
+	if (copy_token(token, &cptr, &l) != EMPTY)
 	{
-		title_x = string_duplicate(ptr1);
-	}
-	else
-	{
-		title_x = (char *) PHRQ_malloc(sizeof(char));
-		if (title_x == NULL)
-			malloc_error();
-		title_x[0] = '\0';
+		title_x = cptr1;
 	}
 
 /*
@@ -8048,20 +7028,11 @@ read_title(void)
 /*
  *   append line to title_x
  */
-		title_x_length = (int) strlen(title_x);
-		line_length = (int) strlen(line);
-		title_x =
-			(char *) PHRQ_realloc(title_x,
-								  (size_t) (title_x_length + line_length +
-											2) * sizeof(char));
-		if (title_x == NULL)
-			malloc_error();
-		if (title_x_length > 0)
+		if (title_x.size() > 0)
 		{
-			title_x[title_x_length] = '\n';
-			title_x[title_x_length + 1] = '\0';
+			title_x.append("\n");
 		}
-		strcat(title_x, line);
+		title_x.append(line);
 	}
 	last_title_x = title_x;
 	return (return_value);
@@ -8090,14 +7061,9 @@ read_advection(void)
  *	number of cells;
  *	number of shifts;
  */
-	char *ptr;
-	char *description;
-	int n_user, n_user_end, i;
-
-	int count_punch, count_print;
-	int *punch_temp, *print_temp;
+	std::vector<int> punch_temp, print_temp;
 	int return_value, opt, opt_save;
-	char *next_char;
+	const char* next_char;
 	const char *opt_list[] = {
 		"cells",				/* 0 */
 		"shifts",				/* 1 */
@@ -8119,12 +7085,6 @@ read_advection(void)
 		"warnings"				/* 17 */
 	};
 	int count_opt_list = 18;
-/*
- *   Read advection number (not currently used)
- */
-	ptr = line;
-	read_number_description(ptr, &n_user, &n_user_end, &description);
-	description = (char *) free_check_null(description);
 /*
  *   Set use data
  */
@@ -8133,14 +7093,6 @@ read_advection(void)
 	count_ad_shifts = 0;
 	print_ad_modulus = 1;
 	punch_ad_modulus = 1;
-	count_punch = 0;
-	count_print = 0;
-	punch_temp = (int *) PHRQ_malloc(sizeof(int));
-	if (punch_temp == NULL)
-		malloc_error();
-	print_temp = (int *) PHRQ_malloc(sizeof(int));
-	if (print_temp == NULL)
-		malloc_error();
 /*
  *   Read lines
  */
@@ -8169,24 +7121,29 @@ read_advection(void)
 			error_msg(line_save, CONTINUE);
 			break;
 		case 0:				/* cells */
-			sscanf(next_char, "%d", &count_ad_cells);
+			(void)sscanf(next_char, "%d", &count_ad_cells);
 			opt_save = OPTION_DEFAULT;
 			break;
 		case 1:				/* shifts */
-			sscanf(next_char, "%d", &count_ad_shifts);
+			(void)sscanf(next_char, "%d", &count_ad_shifts);
 			opt_save = OPTION_DEFAULT;
 			break;
 		case 2:				/* print */
 		case 5:				/* print_cells */
-			print_temp =
-				read_list_ints_range(&next_char, &count_print, TRUE,
-									 print_temp);
+		{
+			std::istringstream iss(next_char);
+			int idummy;
+			while (iss >> idummy)
+			{
+				print_temp.push_back(idummy);
+			}
 			opt_save = 2;
-			break;
+		}
+		break;
 		case 3:				/* selected_output */
 		case 11:				/* selected_output_frequency */
 		case 12:				/* punch_frequency */
-			sscanf(next_char, "%d", &punch_ad_modulus);
+			(void)sscanf(next_char, "%d", &punch_ad_modulus);
 			opt_save = OPTION_DEFAULT;
 			if (punch_ad_modulus <= 0)
 			{
@@ -8199,14 +7156,19 @@ read_advection(void)
 		case 4:				/* punch */
 		case 14:				/* punch_cells */
 		case 6:				/* selected_cells */
-			punch_temp =
-				read_list_ints_range(&next_char, &count_punch, TRUE,
-									 punch_temp);
+		{
+			std::istringstream iss(next_char);
+			int idummy;
+			while (iss >> idummy)
+			{
+				punch_temp.push_back(idummy);
+			}
 			opt_save = 4;
 			break;
+		}
 		case 7:				/* time_step */
 		case 8:				/* timest */
-			sscanf(next_char, SCANFORMAT, &advection_kin_time);
+			(void)sscanf(next_char, SCANFORMAT, &advection_kin_time);
 			{
 				std::string token;
 				int j = copy_token(token, &next_char);
@@ -8222,7 +7184,7 @@ read_advection(void)
 		case 9:				/* output */
 		case 10:				/* output_frequency */
 		case 13:				/* print_frequency */
-			sscanf(next_char, "%d", &print_ad_modulus);
+			(void)sscanf(next_char, "%d", &print_ad_modulus);
 			opt_save = OPTION_DEFAULT;
 			if (print_ad_modulus <= 0)
 			{
@@ -8236,7 +7198,7 @@ read_advection(void)
 			char token[MAX_LENGTH];
 			int j;
 			if (copy_token(token, &next_char, &j) == DIGIT)
-				sscanf(token, SCANFORMAT, &initial_total_time);
+				(void)sscanf(token, SCANFORMAT, &initial_total_time);
 			{
 				std::string stdtoken;
 				j = copy_token(stdtoken, &next_char);
@@ -8258,16 +7220,12 @@ read_advection(void)
 /*
  *   Fill in data for punch
  */
-	advection_punch =
-		(int *) PHRQ_realloc(advection_punch,
-							 (size_t) (count_ad_cells + 1) * sizeof(int));
-	if (advection_punch == NULL)
-		malloc_error();
-	if (count_punch != 0)
+	advection_punch.resize(count_ad_cells + 1);
+	if (punch_temp.size() != 0)
 	{
-		for (i = 0; i < count_ad_cells; i++)
+		for (size_t i = 0; i < count_ad_cells; i++)
 			advection_punch[i] = FALSE;
-		for (i = 0; i < count_punch; i++)
+		for (size_t i = 0; i < punch_temp.size(); i++)
 		{
 			if (punch_temp[i] > count_ad_cells || punch_temp[i] < 1)
 			{
@@ -8284,23 +7242,19 @@ read_advection(void)
 	}
 	else
 	{
-		for (i = 0; i < count_ad_cells; i++)
+		for (size_t i = 0; i < count_ad_cells; i++)
 			advection_punch[i] = TRUE;
 	}
-	punch_temp = (int *) free_check_null(punch_temp);
+	punch_temp.clear();
 /*
  *   Fill in data for print
  */
-	advection_print =
-		(int *) PHRQ_realloc(advection_print,
-							 (size_t) (count_ad_cells + 1) * sizeof(int));
-	if (advection_print == NULL)
-		malloc_error();
-	if (count_print != 0)
+	advection_print.resize(count_ad_cells + 1);
+	if (print_temp.size() != 0)
 	{
-		for (i = 0; i < count_ad_cells; i++)
+		for (size_t i = 0; i < count_ad_cells; i++)
 			advection_print[i] = FALSE;
-		for (i = 0; i < count_print; i++)
+		for (size_t i = 0; i < print_temp.size(); i++)
 		{
 			if (print_temp[i] > count_ad_cells || print_temp[i] < 1)
 			{
@@ -8317,10 +7271,10 @@ read_advection(void)
 	}
 	else
 	{
-		for (i = 0; i < count_ad_cells; i++)
+		for (size_t i = 0; i < count_ad_cells; i++)
 			advection_print[i] = TRUE;
 	}
-	print_temp = (int *) free_check_null(print_temp);
+	print_temp.clear();
 	return (return_value);
 }
 
@@ -8343,7 +7297,7 @@ read_debug(void)
  *
  */
 	int return_value, opt;
-	char *next_char;
+	const char* next_char;
 	const char *opt_list[] = {
 		"iterations",			/* 0 */
 		"tolerance",			/* 1 */
@@ -8367,9 +7321,11 @@ read_debug(void)
 		"force_numerical_fixed_volume",    /* 19 */
 		"equi_delay",                      /* 20 */
 		"minimum_total",                   /* 21 */  
-		"min_total"                        /* 22 */   
+		"min_total",                       /* 22 */   
+		"debug_mass_action",               /* 23 */
+		"debug_mass_balance"               /* 24 */
 	};
-	int count_opt_list = 23;
+	int count_opt_list = 25;
 /*
  *   Read parameters:
  *	ineq_tol;
@@ -8397,19 +7353,19 @@ read_debug(void)
 			error_msg(line_save, CONTINUE);
 			break;
 		case 0:				/* iterations */
-			sscanf(next_char, "%d", &itmax);
+			(void)sscanf(next_char, "%d", &itmax);
 			break;
 		case 1:				/* tolerance */
-			sscanf(next_char, SCANFORMAT, &ineq_tol);
+			(void)sscanf(next_char, SCANFORMAT, &ineq_tol);
 			break;
 		case 2:				/* step_size */
-			sscanf(next_char, SCANFORMAT, &step_size);
+			(void)sscanf(next_char, SCANFORMAT, &step_size);
 			break;
 		case 3:				/* pe_step_size */
-			sscanf(next_char, SCANFORMAT, &pe_step_size);
+			(void)sscanf(next_char, SCANFORMAT, &pe_step_size);
 			break;
 		case 4:				/* pp_scale */
-			sscanf(next_char, SCANFORMAT, &pp_scale);
+			(void)sscanf(next_char, SCANFORMAT, &pp_scale);
 			break;
 		case 5:				/* diagonal_scale */
 			diagonal_scale = get_true_false(next_char, TRUE);
@@ -8445,7 +7401,7 @@ read_debug(void)
 		case 14:				/* convergence_tolerance */
 			{
 				LDBLE ct;
-				sscanf(next_char, SCANFORMAT, &ct);
+				(void)sscanf(next_char, SCANFORMAT, &ct);
 				convergence_tolerance = ct;
 			}
 			break;
@@ -8454,7 +7410,7 @@ read_debug(void)
 			break;
 		case 16:				/* tries */
 		case 17:				/* try */
-			sscanf(next_char, "%d", &max_tries);
+			(void)sscanf(next_char, "%d", &max_tries);
 			break;
 		case 18:				/* debug_inverse */
 			numerical_fixed_volume = (get_true_false(next_char, TRUE) == TRUE);
@@ -8463,14 +7419,20 @@ read_debug(void)
 			force_numerical_fixed_volume = (get_true_false(next_char, TRUE) == TRUE);
 			break;
 		case 20:				/* equi_delay */
-			sscanf(next_char, "%d", &equi_delay);
+			(void)sscanf(next_char, "%d", &equi_delay);
 			break;
 		case 21:				/* minimum_total */
 		case 22:				/* min_total */
-			sscanf(next_char, SCANFORMAT, &MIN_TOTAL);
+			(void)sscanf(next_char, SCANFORMAT, &MIN_TOTAL);
 			MIN_TOTAL_SS = MIN_TOTAL/100;
 			MIN_RELATED_SURFACE = MIN_TOTAL*100;
 			break;
+		case 23:				/* debug_mass_action */
+			debug_mass_action = get_true_false(next_char, TRUE);
+			break;
+		case 24:				/* debug_mass_balance */
+			debug_mass_balance = get_true_false(next_char, TRUE);
+			break;
 		}
 		if (return_value == EOF || return_value == KEYWORD)
 			break;
@@ -8497,7 +7459,7 @@ read_print(void)
  *
  */
 	int return_value, opt, l;
-	char *next_char;
+	const char* next_char;
 	char token[MAX_LENGTH];
 	LDBLE num;
 	const char *opt_list[] = {
@@ -8646,7 +7608,7 @@ read_print(void)
 				}
 				if (j == DIGIT)
 				{
-					char * tptr = token;
+					const char * tptr = token;
 					get_num(&tptr, &num);
 					num = floor(num);
 					if (num < 0.0) num = 0.0;
@@ -8688,11 +7650,11 @@ read_print(void)
 			if (pr.echo_input == 0)
 				phrq_io->Set_echo_on(false);
 			else
-				phrq_io->Set_echo_on(true); //**appt
+				phrq_io->Set_echo_on(true);
 			break;
 		case 32:				/* warning */
 		case 33:				/* warnings */
-			sscanf(next_char, "%d", &pr.warnings);
+			(void)sscanf(next_char, "%d", &pr.warnings);
 			break;
 		case 34:				/* initial_isotopes */
 			pr.initial_isotopes = get_true_false(next_char, TRUE);
@@ -8706,7 +7668,7 @@ read_print(void)
 		case 37:				/* censor_species */
 			if (copy_token(token, &next_char, &l) != EMPTY)
 			{
-				sscanf(token, SCANFORMAT, &censor);
+				(void)sscanf(token, SCANFORMAT, &censor);
 			}
 			else
 			{
@@ -8747,13 +7709,13 @@ check_key(const char *str)
  *      TRUE,
  *      FALSE.
  */
-	char *ptr;
+	const char* cptr;
 	std::string stdtoken;
 	char * token1;
 	token1 = string_duplicate(str);
 
-	ptr = token1;
-	int j = copy_token(stdtoken, &ptr);
+	cptr = token1;
+	int j = copy_token(stdtoken, &cptr);
 	Utilities::str_tolower(stdtoken);
 	std::string key(stdtoken);
 
@@ -8929,166 +7891,6 @@ check_units(std::string &tot_units, bool alkalinity, bool check_compatibility,
 	}
 	return (ERROR);
 }
-#ifdef SKIP
-/* ---------------------------------------------------------------------- */
-int Phreeqc::
-check_units(char *tot_units, int alkalinity, int check_compatibility,
-			const char *default_units, int print)
-/* ---------------------------------------------------------------------- */
-{
-#define NUNITS (sizeof(units) / sizeof(char *))
-/*
- *   Check if legitimate units
- *   Input:
- *	   tot_units	   character string to check,
- *	   alkalinity	  TRUE if alkalinity, FALSE if any other total,
- *	   check_compatibility TRUE check alk and default units, FALSE otherwise
- *	   default_units       character string of default units (check /L, /kg, etc)
- *	   print	       TRUE print warning messages
- *   Output:
- *	   tot_units	   standard form for unit
- */
-	int i, found;
-	char *end;
-	char string[MAX_LENGTH];
-	const char *units[] = {
-		"Mol/l",				/* 0 */
-		"mMol/l",				/* 1 */
-		"uMol/l",				/* 2 */
-		"g/l",					/* 3 */
-		"mg/l",					/* 4 */
-		"ug/l",					/* 5 */
-		"Mol/kgs",				/* 6 */
-		"mMol/kgs",				/* 7 */
-		"uMol/kgs",				/* 8 */
-		"g/kgs",				/* 9 = ppt */
-		"mg/kgs",				/* 10 = ppm */
-		"ug/kgs",				/* 11 = ppb */
-		"Mol/kgw",				/* 12 = mol/kg H2O */
-		"mMol/kgw",				/* 13 = mmol/kg H2O */
-		"uMol/kgw",				/* 14 = umol/kg H2O */
-		"g/kgw",				/* 15 = mol/kg H2O */
-		"mg/kgw",				/* 16 = mmol/kg H2O */
-		"ug/kgw",				/* 17 = umol/kg H2O */
-		"eq/l",					/* 18 */
-		"meq/l",				/* 19 */
-		"ueq/l",				/* 20 */
-		"eq/kgs",				/* 21 */
-		"meq/kgs",				/* 22 */
-		"ueq/kgs",				/* 23 */
-		"eq/kgw",				/* 24 */
-		"meq/kgw",				/* 25 */
-		"ueq/kgw",				/* 26 */
-	};
-
-	squeeze_white(tot_units);
-	str_tolower(tot_units);
-	replace("milli", "m", tot_units);
-	replace("micro", "u", tot_units);
-	replace("grams", "g", tot_units);
-	replace("gram", "g", tot_units);
-	replace("moles", "Mol", tot_units);
-	replace("mole", "Mol", tot_units);
-	replace("mol", "Mol", tot_units);
-	replace("liter", "l", tot_units);
-	replace("kgh", "kgw", tot_units);
-	replace("ppt", "g/kgs", tot_units);
-	replace("ppm", "mg/kgs", tot_units);
-	replace("ppb", "ug/kgs", tot_units);
-	replace("equivalents", "eq", tot_units);
-	replace("equivalent", "eq", tot_units);
-	replace("equiv", "eq", tot_units);
-
-	if ((end = strstr(tot_units, "/l")) != NULL)
-	{
-		*(end + 2) = '\0';
-	}
-	if ((end = strstr(tot_units, "/kgs")) != NULL)
-	{
-		*(end + 4) = '\0';
-	}
-	if ((end = strstr(tot_units, "/kgw")) != NULL)
-	{
-		*(end + 4) = '\0';
-	}
-/*
- *   Check if unit in list
- */
-	found = FALSE;
-	for (i = 0; i < (int) NUNITS; i++)
-	{
-		if (strcmp(tot_units, units[i]) == 0)
-		{
-			found = TRUE;
-			break;
-		}
-	}
-	if (found == FALSE)
-	{
-		if (print == TRUE)
-		{
-			error_string = sformatf( "Unknown unit, %s.", tot_units);
-			error_msg(error_string, CONTINUE);
-		}
-		return (ERROR);
-	}
-
-/*
- *   Check if units are compatible with default_units
- */
-	if (check_compatibility == FALSE)
-		return (OK);
-/*
- *   Special cases for alkalinity
- */
-	if (alkalinity == TRUE && strstr(tot_units, "Mol") != NULL)
-	{
-		if (print == TRUE)
-		{
-			error_string = sformatf(
-					"Alkalinity given in moles, assumed to be equivalents.");
-			warning_msg(error_string);
-		}
-		replace("Mol", "eq", tot_units);
-	}
-	if (alkalinity == FALSE && strstr(tot_units, "eq") != NULL)
-	{
-		if (print == TRUE)
-		{
-			error_msg("Only alkalinity can be entered in equivalents.",
-					  CONTINUE);
-		}
-		return (ERROR);
-	}
-/*
- *   See if default_units are compatible with tot_units
- */
-	if (strstr(default_units, "/l") && strstr(tot_units, "/l"))
-		return (OK);
-	if (strstr(default_units, "/kgs") && strstr(tot_units, "/kgs"))
-		return (OK);
-	if (strstr(default_units, "/kgw") && strstr(tot_units, "/kgw"))
-		return (OK);
-
-	strcpy(string, default_units);
-	replace("kgs", "kg solution", string);
-	replace("kgs", "kg solution", tot_units);
-	replace("kgw", "kg water", string);
-	replace("kgw", "kg water", tot_units);
-	replace("/l", "/L", string);
-	replace("Mol", "mol", string);
-	replace("/l", "/L", tot_units);
-	replace("Mol", "mol", tot_units);
-	if (print == TRUE)
-	{
-		error_string = sformatf(
-				"Units for master species, %s, are not compatible with default units, %s.",
-				tot_units, string);
-		error_msg(error_string, CONTINUE);
-	}
-	return (ERROR);
-}
-#endif
 /* ---------------------------------------------------------------------- */
 int Phreeqc::
 find_option(const char *item, int *n, const char **list, int count_list, int exact)
@@ -9139,7 +7941,7 @@ find_option(const char *item, int *n, const char **list, int count_list, int exa
 
 /* ---------------------------------------------------------------------- */
 int Phreeqc::
-get_true_false(char *string, int default_value)
+get_true_false(const char *string, int default_value)
 /* ---------------------------------------------------------------------- */
 {
 /*
@@ -9147,11 +7949,11 @@ get_true_false(char *string, int default_value)
  */
 	int l;
 	char token[MAX_LENGTH];
-	char *ptr;
+	const char* cptr;
 
-	ptr = string;
+	cptr = string;
 
-	if (copy_token(token, &ptr, &l) == EMPTY)
+	if (copy_token(token, &cptr, &l) == EMPTY)
 	{
 		return (default_value);
 	}
@@ -9167,7 +7969,7 @@ get_true_false(char *string, int default_value)
 
 /* ---------------------------------------------------------------------- */
 int Phreeqc::
-get_option(const char **opt_list, int count_opt_list, char **next_char)
+get_option(const char **opt_list, int count_opt_list, const char **next_char)
 /* ---------------------------------------------------------------------- */
 {
 /*
@@ -9175,7 +7977,7 @@ get_option(const char **opt_list, int count_opt_list, char **next_char)
  */
 	int j;
 	int opt;
-	char *opt_ptr;
+	const char *opt_ptr;
 	std::string stdoption;
 /*
  *   Read line
@@ -9259,26 +8061,19 @@ read_rates(void)
  *	 ERROR   if error occurred reading data
  *
  */
-	char *ptr;
-	int l, length, line_length, n;
+	const char* cptr;
+	int l, n;
 	int return_value, opt, opt_save;
 	char token[MAX_LENGTH];
-	struct rate *rate_ptr;
-	char *description;
-	int n_user, n_user_end;
-	char *next_char;
+	class rate *rate_ptr;
+	const char* next_char;
 	const char *opt_list[] = {
 		"start",				/* 0 */
 		"end"					/* 1 */
 	};
 	int count_opt_list = 2;
-/*
- *   Read advection number (not currently used)
- */
+
 	n = -1;
-	ptr = line;
-	read_number_description(ptr, &n_user, &n_user_end, &description);
-	description = (char *) free_check_null(description);
 	opt_save = OPTION_DEFAULT;
 /*
  *   Read lines
@@ -9313,42 +8108,28 @@ read_rates(void)
 			opt_save = OPTION_DEFAULT;
 			break;
 		case OPTION_DEFAULT:	/* read rate name */
-			ptr = line;
-			copy_token(token, &ptr, &l);
+			cptr = line;
+			copy_token(token, &cptr, &l);
 			{
 				const char *name = string_hsave(token);
 				rate_ptr = rate_search(name, &n);
 			}
 			if (rate_ptr == NULL)
 			{
-				rates =
-					(struct rate *) PHRQ_realloc(rates,
-												 (size_t) (count_rates +
-														   1) *
-												 sizeof(struct rate));
-				if (rates == NULL)
-					malloc_error();
+				size_t count_rates = rates.size();
+				rates.resize(count_rates + 1);
 				rate_ptr = &rates[count_rates];
-				count_rates++;
 			}
 			else
 			{
 				rate_free(rate_ptr);
 			}
 			rate_ptr->new_def = TRUE;
-			rate_ptr->commands = (char *) PHRQ_malloc(sizeof(char));
-			if (rate_ptr->commands == NULL)
-			{
-				malloc_error();
-			}
-			else
-			{
-				rate_ptr->commands[0] = '\0';
-				rate_ptr->name = string_hsave(token);
-				rate_ptr->linebase = NULL;
-				rate_ptr->varbase = NULL;
-				rate_ptr->loopbase = NULL;
-			}
+			rate_ptr->commands.clear();
+			rate_ptr->name = string_hsave(token);
+			rate_ptr->linebase = NULL;
+			rate_ptr->varbase = NULL;
+			rate_ptr->loopbase = NULL;
 			opt_save = OPT_1;
 			break;
 		case OPT_1:			/* read command */
@@ -9360,22 +8141,8 @@ read_rates(void)
 				opt_save = OPT_1;
 				break;
 			}
-			length = (int) strlen(rate_ptr->commands);
-			line_length = (int) strlen(line);
-			rate_ptr->commands =
-				(char *) PHRQ_realloc(rate_ptr->commands,
-									  (size_t) (length + line_length +
-												2) * sizeof(char));
-			if (rate_ptr->commands == NULL)
-			{
-				malloc_error();
-			}
-			else
-			{
-				rate_ptr->commands[length] = ';';
-				rate_ptr->commands[length + 1] = '\0';
-				strcat((rate_ptr->commands), line);
-			}
+			rate_ptr->commands.append(";\0");
+			rate_ptr->commands.append(line);
 			opt_save = OPT_1;
 			break;
 		}
@@ -9406,9 +8173,8 @@ read_user_print(void)
  *	 ERROR   if error occurred reading data
  *
  */
-	int length, line_length;
 	int return_value, opt, opt_save;
-	char *next_char;
+	const char* next_char;
 	const char *opt_list[] = {
 		"start",				/* 0 */
 		"end"					/* 1 */
@@ -9449,27 +8215,15 @@ read_user_print(void)
 		case OPTION_DEFAULT:	/* read first command */
 			rate_free(user_print);
 			user_print->new_def = TRUE;
-			user_print->commands = (char *) PHRQ_malloc(sizeof(char));
-			if (user_print->commands == NULL)
-				malloc_error();
-			user_print->commands[0] = '\0';
+			user_print->commands.clear();
 			user_print->linebase = NULL;
 			user_print->varbase = NULL;
 			user_print->loopbase = NULL;
 			user_print->name =
 				string_hsave("user defined Basic print routine");
 		case OPT_1:			/* read command */
-			length = (int) strlen(user_print->commands);
-			line_length = (int) strlen(line);
-			user_print->commands =
-				(char *) PHRQ_realloc(user_print->commands,
-									  (size_t) (length + line_length +
-												2) * sizeof(char));
-			if (user_print->commands == NULL)
-				malloc_error();
-			user_print->commands[length] = ';';
-			user_print->commands[length + 1] = '\0';
-			strcat((user_print->commands), line);
+			user_print->commands.append(";\0");
+			user_print->commands.append(line);
 			opt_save = OPT_1;
 			break;
 		}
@@ -9497,10 +8251,9 @@ read_user_punch(void)
  *	 ERROR   if error occurred reading data
  *
  */
-	int length, line_length;
 	int return_value, opt, opt_save;
 	std::string stdtoken;
-	char *next_char;
+	const char* next_char;
 	const char *opt_list[] = {
 		"start",				/* 0 */
 		"end",					/* 1 */
@@ -9513,18 +8266,13 @@ read_user_punch(void)
  *   Read lines
  */
 
-	int n_user, n_user_end;
-	char *description;
-	char *ptr;
-	ptr = line;
-	read_number_description(ptr, &n_user, &n_user_end, &description);
+	int n_user;
 
 	UserPunch temp_user_punch;
+	const char* cptr = line;
+	temp_user_punch.read_number_description(cptr);
+	n_user = temp_user_punch.Get_n_user();
 	temp_user_punch.Set_PhreeqcPtr(this);
-	temp_user_punch.Set_n_user(n_user);
-	temp_user_punch.Set_n_user_end(n_user_end);
-	temp_user_punch.Set_description(description);
-	free_check_null(description);
 
 	//std::map < int, UserPunch >::iterator up = UserPunch_map.find(n_user);
 	//if (up != UserPunch_map.end())
@@ -9533,9 +8281,8 @@ read_user_punch(void)
 	//}
 	
 	// Malloc rate structure
-	struct rate *r = (struct rate *) PHRQ_malloc(sizeof(struct rate));
-	if (r == NULL) malloc_error();
-	r->commands = NULL;
+	class rate* r = new class rate;
+	r->commands.clear();
 	r->new_def = TRUE;
 	r->linebase = NULL;
 	r->varbase = NULL;
@@ -9578,48 +8325,12 @@ read_user_punch(void)
 			}
 			break;
 		case OPTION_DEFAULT:	/* read first command */
-			{
-				r->commands = (char *) PHRQ_malloc(sizeof(char));
-				if (r->commands == NULL) malloc_error();
-				else r->commands[0] = '\0';
-			}
-			//rate_free(user_punch);
-			//user_punch->new_def = TRUE;
-			//user_punch->commands = (char *) PHRQ_malloc(sizeof(char));
-			//if (user_punch->commands == NULL)
-			//	malloc_error();
-			//user_punch->commands[0] = '\0';
-			//user_punch->linebase = NULL;
-			//user_punch->varbase = NULL;
-			//user_punch->loopbase = NULL;
-			//user_punch->name =
-			//	string_hsave("user defined Basic punch routine");
+		{
+			r->commands.clear();
+		}
 		case OPT_1:			/* read command */
-			length = (int) strlen(r->commands);
-			line_length = (int) strlen(line);
-			r->commands = (char *) PHRQ_realloc(r->commands,
-				(size_t) (length + line_length + 2) * sizeof(char));
-			if (r->commands == NULL)
-			{
-				malloc_error();
-			}
-			else
-			{
-				r->commands[length] = ';';
-				r->commands[length + 1] = '\0';
-				strcat((r->commands), line);
-			}
-			//length = (int) strlen(user_punch->commands);
-			//line_length = (int) strlen(line);
-			//user_punch->commands =
-			//	(char *) PHRQ_realloc(user_punch->commands,
-			//						  (size_t) (length + line_length +
-			//									2) * sizeof(char));
-			//if (user_punch->commands == NULL)
-			//	malloc_error();
-			//user_punch->commands[length] = ';';
-			//user_punch->commands[length + 1] = '\0';
-			//strcat((user_punch->commands), line);
+			r->commands.append(";\0");
+			r->commands.append(line);
 			opt_save = OPT_1;
 			break;
 		}
@@ -9632,376 +8343,6 @@ read_user_punch(void)
 
 	return (return_value);
 }
-#ifdef SKIP
-/* ---------------------------------------------------------------------- */
-int Phreeqc::
-read_user_punch(void)
-/* ---------------------------------------------------------------------- */
-{
-/*
- *      Reads basic code with which to calculate rates
- *
- *      Arguments:
- *	 none
- *
- *      Returns:
- *	 KEYWORD if keyword encountered, input_error may be incremented if
- *		    a keyword is encountered in an unexpected position
- *	 EOF     if eof encountered while reading mass balance concentrations
- *	 ERROR   if error occurred reading data
- *
- */
-	int length, line_length;
-	int return_value, opt, opt_save;
-	std::string stdtoken;
-	char *next_char;
-	const char *opt_list[] = {
-		"start",				/* 0 */
-		"end",					/* 1 */
-		"heading",				/* 2 */
-		"headings"				/* 3 */
-	};
-	int count_opt_list = 4;
-
-	opt_save = OPTION_DEFAULT;
-/*
- *   Read lines
- */
-	user_punch_count_headings = 0;
-	return_value = UNKNOWN;
-	for (;;)
-	{
-		opt = get_option(opt_list, count_opt_list, &next_char);
-		if (opt == OPTION_DEFAULT)
-		{
-			opt = opt_save;
-		}
-		opt_save = OPTION_DEFAULT;
-		switch (opt)
-		{
-		case OPTION_EOF:		/* end of file */
-			return_value = EOF;
-			break;
-		case OPTION_KEYWORD:	/* keyword */
-			return_value = KEYWORD;
-			break;
-		case OPTION_ERROR:
-			input_error++;
-			error_msg("Unknown input in USER_PUNCH keyword.", CONTINUE);
-			error_msg(line_save, CONTINUE);
-			break;
-		case 0:				/* start */
-			opt_save = OPTION_DEFAULT;
-			break;
-		case 1:				/* end */
-			opt_save = OPTION_DEFAULT;
-			break;
-		case 2:				/* headings */
-		case 3:				/* heading */
-			while (copy_token(stdtoken, &next_char) != EMPTY)
-			{
-				user_punch_headings =
-					(const char **) PHRQ_realloc(user_punch_headings,
-										   (size_t)
-										   (user_punch_count_headings +
-											1) * sizeof(char *));
-				if (user_punch_headings == NULL)
-					malloc_error();
-				user_punch_headings[user_punch_count_headings] =
-					string_hsave(stdtoken.c_str());
-				user_punch_count_headings++;
-			}
-			break;
-		case OPTION_DEFAULT:	/* read first command */
-			rate_free(user_punch);
-			user_punch->new_def = TRUE;
-			user_punch->commands = (char *) PHRQ_malloc(sizeof(char));
-			if (user_punch->commands == NULL)
-				malloc_error();
-			user_punch->commands[0] = '\0';
-			user_punch->linebase = NULL;
-			user_punch->varbase = NULL;
-			user_punch->loopbase = NULL;
-			user_punch->name =
-				string_hsave("user defined Basic punch routine");
-		case OPT_1:			/* read command */
-			length = (int) strlen(user_punch->commands);
-			line_length = (int) strlen(line);
-			user_punch->commands =
-				(char *) PHRQ_realloc(user_punch->commands,
-									  (size_t) (length + line_length +
-												2) * sizeof(char));
-			if (user_punch->commands == NULL)
-				malloc_error();
-			user_punch->commands[length] = ';';
-			user_punch->commands[length + 1] = '\0';
-			strcat((user_punch->commands), line);
-			opt_save = OPT_1;
-			break;
-		}
-		if (return_value == EOF || return_value == KEYWORD)
-			break;
-	}
-	return (return_value);
-}
-#endif
-#if defined PHREEQ98 
-/* ---------------------------------------------------------------------- */
-int Phreeqc::
-read_user_graph(void)
-/* ---------------------------------------------------------------------- */
-{
-/*
- *      Reads basic code with which to calculate rates
- *
- *      Arguments:
- *	 none
- *
- *      Returns:
- *	 KEYWORD if keyword encountered, input_error may be incremented if
- *		    a keyword is encountered in an unexpected position
- *	 EOF     if eof encountered while reading mass balance concentrations
- *	 ERROR   if error occurred reading data
- *
- */
-	int l, length, line_length, CurveInfonr = 0;
-	int return_value, opt, opt_save;
-	char file_name[MAX_LENGTH];
-	char token[MAX_LENGTH];
-	char *next_char;
-	const char *opt_list[] = {
-		"start",				/* 0 */
-		"end",					/* 1 */
-		"heading",				/* 2 */
-		"headings",				/* 3 */
-		"chart_title",			/* 4 */
-		"axis_titles",			/* 5 */
-		"axis_scale",			/* 6 */
-		"initial_solutions",	/* 7 */
-		"plot_concentration_vs",	/* 8 */
-		"shifts_as_points",		/* 9 */
-		"grid_offset",			/* 10 */
-		"connect_simulations",	/* 11 */
-		"plot_csv_file"			/* 12 */
-		"plot_tsv_file"			/* 13 */
-	};
-	int count_opt_list = 14;
-	int i;
-	opt_save = OPTION_DEFAULT;
-/*
- *   Read lines
- */
-#ifdef PHREEQ98
-	user_graph_count_headings = 0;
-#endif
-	return_value = UNKNOWN;
-	for (;;)
-	{
-		opt = get_option(opt_list, count_opt_list, &next_char);
-		if (opt == OPTION_DEFAULT) opt = opt_save;
-
-		switch (opt)
-		{
-		case OPTION_EOF:		/* end of file */
-			return_value = EOF;
-			break;
-		case OPTION_KEYWORD:	/* keyword */
-			return_value = KEYWORD;
-			break;
-		case OPTION_ERROR:
-			input_error++;
-			error_msg("Unknown input in USER_GRAPH keyword.", CONTINUE);
-			error_msg(line_save, CONTINUE);
-			break;
-		case 0:				/* start */
-			opt_save = OPTION_DEFAULT;
-			break;
-		case 1:				/* end */
-			opt_save = OPTION_DEFAULT;
-			break;
-		case 2:				/* headings */
-		case 3:				/* heading */
-			while (copy_token(token, &next_char, &l) != EMPTY)
-			{
-				user_graph_headings =
-					(char **) PHRQ_realloc(user_graph_headings,
-								 (size_t) (user_graph_count_headings +
-										   1) * sizeof(char *));
-				if (user_graph_headings == NULL)
-					malloc_error();
-				user_graph_headings[user_graph_count_headings] =
-					string_hsave(token);
-				user_graph_count_headings++;
-			}
-			break;
-/*Modifications of read_user_punch to change the chart's appearance */
-		case 4:				/* chart title */
-			copy_title(token, &next_char, &l);
-			SetChartTitle(token);
-			break;
-		case 5:	/* axis titles */
-			i = 0;
-			while (copy_title(token, &next_char, &l) != EMPTY)
-			{
-				SetAxisTitles(token, i);
-				i++;
-			}
-			break;
-		case 6:	{ /* axis scales */
-				char *axis = "";
-				int j = 0;
-				float f_min, f_max; f_min = (float) -9.999;
-				prev_next_char = next_char;
-				copy_token(token, &next_char, &l);
-				str_tolower(token);
-				if (strstr(token, "x") == token)
-					axis = "x";
-				else if ((strstr(token, "y") == token) && (strstr(token, "y2") != token))
-					axis = "y";
-				else if ((strstr(token, "s") == token) || (strstr(token, "y2") == token))
-					axis = "s";
-				else
-				{
-					input_error++;
-					copy_token(token, &prev_next_char, &l);
-					error_string = sformatf(
-						"Found '%s', but expect axis type \'x\', \'y\', or \'sy\'.", token);
-					error_msg(error_string, CONTINUE);
-				}
-				while ((j < 4)
-				   && (i = copy_token(token, &next_char, &l)) != EMPTY)
-				{
-					str_tolower(token);
-					if ((i == DIGIT) || (strstr(token, "a") == token))
-						SetAxisScale(axis, j, token, FALSE);
-					else
-					{
-						input_error++;
-						copy_token(token, &prev_next_char, &l);
-						error_string = sformatf(
-						"Found '%s', but expect number or 'a(uto)'.", token);
-						error_msg(error_string, CONTINUE);
-					}
-					if (i == DIGIT)
-					{
-						if (j == 0)
-							f_min = (float) atof(token);
-						else if (j == 1 && fabs(f_min + 9.999) > 1e-3)
-						{
-							f_max = (float) atof(token);
-							if (f_min > f_max)
-							{
-								error_string = sformatf(
-								"Maximum must be larger than minimum of axis_scale, interchanging both for %s axis", axis);
-								warning_msg(error_string);
-								SetAxisScale(axis, 0, token, FALSE);
-								sprintf(token, "%e", f_min);
-								SetAxisScale(axis, 1, token, FALSE);
-							}
-						}
-					}
-					j++;		/* counter for categories */
-					prev_next_char = next_char;
-				}
-				if (j == 4)
-					SetAxisScale(axis, j, 0,
-							 get_true_false(next_char, FALSE)); /* anything else than false turns on log scale */
-			}
-			break;
-		case 7:
-			graph_initial_solutions = get_true_false(next_char, FALSE);
-			break;
-		case 8:
-			prev_next_char = next_char;
-			copy_token(token, &next_char, &l);
-			str_tolower(token);
-			if (strstr(token, "x") == token || strstr(token, "d") == token)
-				chart_type = 0;
-			else if (strstr(token, "t") == token)
-				chart_type = 1;
-			else
-			{
-				input_error++;
-				copy_token(token, &prev_next_char, &l);
-				error_string = sformatf(
-						"Found '%s', but expect plot type: (\'x\' or \'dist\') for distance, (\'t\') for time.",
-						token);
-					error_msg(error_string, CONTINUE);
-			}
-			break;
-		case 9:
-			shifts_as_points = get_true_false(next_char, TRUE);
-			if (shifts_as_points == TRUE)
-				chart_type = 0;
-			else
-				chart_type = 1;
-			break;
-		case 10:
-#ifdef PHREEQ98
-			i = copy_token(token, &next_char, &l);
-			str_tolower(token);
-			if (i == DIGIT)
-				sscanf(token, "%d", &RowOffset);
-			i = copy_token(token, &next_char, &l);
-			str_tolower(token);
-			if (i == DIGIT)
-				sscanf(token, "%d", &ColumnOffset);
-#endif
-			break;
-		case 11:
-			connect_simulations = get_true_false(next_char, TRUE);
-			break;
-		case 12:
-			string_trim(next_char);
-			strcpy(file_name, next_char);
-			if (!OpenCSVFile(file_name))
-			{
-				error_string = sformatf( "Can`t open file, %s. Give the full path + name, or copy the file to the working directory.", file_name);
-				input_error++;
-				error_msg(error_string, CONTINUE);
-			}
-			break;
-			/* End of modifications */
-		case OPTION_DEFAULT:	/* read first command */
-			rate_free(user_graph);
-			user_graph->new_def = TRUE;
-			user_graph->commands = (char *) PHRQ_malloc(sizeof(char));
-			if (user_graph->commands == NULL)
-				malloc_error();
-			user_graph->commands[0] = '\0';
-			user_graph->linebase = NULL;
-			user_graph->varbase = NULL;
-			user_graph->loopbase = NULL;
-			user_graph->name =
-				string_hsave("user defined Basic graph routine");
-		case OPT_1:			/* read command */
-			length = strlen(user_graph->commands);
-			line_length = strlen(line);
-			user_graph->commands =
-				(char *) PHRQ_realloc(user_graph->commands,
-							 (size_t) (length + line_length +
-									   2) * sizeof(char));
-			if (user_graph->commands == NULL)
-				malloc_error();
-			user_graph->commands[length] = ';';
-			user_graph->commands[length + 1] = '\0';
-			strcat((user_graph->commands), line);
-			opt_save = OPT_1;
-			break;
-		}
-
-		if (return_value == EOF || return_value == KEYWORD)
-			break;
-	}
-#ifdef PHREEQ98
-	for (i = 0; i < user_graph_count_headings; i++)
-	{
-		GridHeadings(user_graph_headings[i], i);
-	}
-#endif
-	return (return_value);
-}
-#endif
 /* ---------------------------------------------------------------------- */
 int Phreeqc::
 read_solid_solutions(void)
@@ -10020,13 +8361,11 @@ read_solid_solutions(void)
  *	 ERROR   if error occurred reading data
  *
  */
-	int n_user, n_user_end;
-	char *ptr;
-	char *description;
+	int n_user;
 	std::string token;
 
 	int return_value, opt;
-	char *next_char;
+	const char* next_char;
 	const char *opt_list[] = {
 		"component",			/* 0 */
 		"comp",					/* 1 */
@@ -10051,13 +8390,11 @@ read_solid_solutions(void)
 /*
  *   Read ss_assemblage number
  */
-	ptr = line;
-	read_number_description(ptr, &n_user, &n_user_end, &description);
 	cxxSSassemblage temp_ss_assemblage;
-	temp_ss_assemblage.Set_n_user(n_user);
-	temp_ss_assemblage.Set_n_user_end(n_user_end);
-	temp_ss_assemblage.Set_description(description);
-	free_check_null(description);
+
+	const char* cptr = line;
+	temp_ss_assemblage.read_number_description(cptr);
+	n_user = temp_ss_assemblage.Get_n_user();
 	temp_ss_assemblage.Set_new_def(true);
 
 	std::vector<cxxSScomp> comps;
@@ -10098,18 +8435,18 @@ read_solid_solutions(void)
 		case 0:				/* component */
 		case 1:				/* comp */
 			{
-				cxxSScomp comp;
+				cxxSScomp comp(this->phrq_io);
 				/*
 				*   Read phase name of component
 				*/
-				ptr = next_char;
-				copy_token(token, &ptr);
+				cptr = next_char;
+				copy_token(token, &cptr);
 				comp.Set_name(token);
 				/*
 				*   Read moles of component
 				*/
 				
-				if (copy_token(token, &ptr) == EMPTY)
+				if (copy_token(token, &cptr) == EMPTY)
 				{
 					comp.Set_moles(NAN);
 				}
@@ -10137,15 +8474,15 @@ read_solid_solutions(void)
 				error_msg("Solid solution name has not been defined", CONTINUE);
 				break;
 			}
-			ptr = next_char;
-			if (copy_token(token, &ptr) != EMPTY)
+			cptr = next_char;
+			if (copy_token(token, &cptr) != EMPTY)
 			{
-				sscanf(token.c_str(), SCANFORMAT, &dummy);
+				(void)sscanf(token.c_str(), SCANFORMAT, &dummy);
 				ss_ptr->Get_p()[0] = dummy;
 			}
-			if (copy_token(token, &ptr) != EMPTY)
+			if (copy_token(token, &cptr) != EMPTY)
 			{
-				sscanf(token.c_str(), SCANFORMAT, &dummy);
+				(void)sscanf(token.c_str(), SCANFORMAT, &dummy);
 				ss_ptr->Get_p()[1] = dummy;
 			}
 			ss_ptr->Set_input_case(cxxSS::SS_PARM_A0_A1);
@@ -10156,15 +8493,15 @@ read_solid_solutions(void)
 				error_msg("Solid solution name has not been defined", CONTINUE);
 				break;
 			}
-			ptr = next_char;
-			if (copy_token(token, &ptr) != EMPTY)
+			cptr = next_char;
+			if (copy_token(token, &cptr) != EMPTY)
 			{
-				sscanf(token.c_str(), SCANFORMAT, &dummy);
+				(void)sscanf(token.c_str(), SCANFORMAT, &dummy);
 				ss_ptr->Get_p()[0] = dummy;
 			}
-			if (copy_token(token, &ptr) != EMPTY)
+			if (copy_token(token, &cptr) != EMPTY)
 			{
-				sscanf(token.c_str(), SCANFORMAT, &dummy);
+				(void)sscanf(token.c_str(), SCANFORMAT, &dummy);
 				ss_ptr->Get_p()[1] = dummy;
 			}
 			ss_ptr->Set_input_case(cxxSS::SS_PARM_DIM_GUGG);
@@ -10175,13 +8512,13 @@ read_solid_solutions(void)
 				error_msg("Solid solution name has not been defined", CONTINUE);
 				break;
 			}
-			ptr = next_char;
+			cptr = next_char;
 			ss_ptr->Get_p().clear();
 			for (int i = 0; i < 4; i++)
 			{
-				if (copy_token(token, &ptr) != EMPTY)
+				if (copy_token(token, &cptr) != EMPTY)
 				{
-					sscanf(token.c_str(), SCANFORMAT, &dummy);
+					(void)sscanf(token.c_str(), SCANFORMAT, &dummy);
 					ss_ptr->Get_p().push_back(dummy);
 				}
 			}
@@ -10202,13 +8539,13 @@ read_solid_solutions(void)
 				error_msg("Solid solution name has not been defined", CONTINUE);
 				break;
 			}
-			ptr = next_char;
+			cptr = next_char;
 			ss_ptr->Get_p().clear();
 			for (int i = 0; i < 4; i++)
 			{
-				if (copy_token(token, &ptr) != EMPTY)
+				if (copy_token(token, &cptr) != EMPTY)
 				{
-					sscanf(token.c_str(), SCANFORMAT, &dummy);
+					(void)sscanf(token.c_str(), SCANFORMAT, &dummy);
 					ss_ptr->Get_p().push_back(dummy);
 				}
 			}
@@ -10229,13 +8566,13 @@ read_solid_solutions(void)
 				error_msg("Solid solution name has not been defined", CONTINUE);
 				break;
 			}
-			ptr = next_char;
+			cptr = next_char;
 			ss_ptr->Get_p().clear();
 			for (int i = 0; i < 2; i++)
 			{
-				if (copy_token(token, &ptr) != EMPTY)
+				if (copy_token(token, &cptr) != EMPTY)
 				{
-					sscanf(token.c_str(), SCANFORMAT, &dummy);
+					(void)sscanf(token.c_str(), SCANFORMAT, &dummy);
 					ss_ptr->Get_p().push_back(dummy);
 				}
 			}
@@ -10256,13 +8593,13 @@ read_solid_solutions(void)
 				error_msg("Solid solution name has not been defined", CONTINUE);
 				break;
 			}
-			ptr = next_char;
+			cptr = next_char;
 			ss_ptr->Get_p().clear();
 			for (int i = 0; i < 2; i++)
 			{
-				if (copy_token(token, &ptr) != EMPTY)
+				if (copy_token(token, &cptr) != EMPTY)
 				{
-					sscanf(token.c_str(), SCANFORMAT, &dummy);
+					(void)sscanf(token.c_str(), SCANFORMAT, &dummy);
 					ss_ptr->Get_p().push_back(dummy);
 				}
 			}
@@ -10283,13 +8620,13 @@ read_solid_solutions(void)
 				error_msg("Solid solution name has not been defined", CONTINUE);
 				break;
 			}
-			ptr = next_char;
+			cptr = next_char;
 			ss_ptr->Get_p().clear();
 			for (int i = 0; i < 2; i++)
 			{
-				if (copy_token(token, &ptr) != EMPTY)
+				if (copy_token(token, &cptr) != EMPTY)
 				{
-					sscanf(token.c_str(), SCANFORMAT, &dummy);
+					(void)sscanf(token.c_str(), SCANFORMAT, &dummy);
 					ss_ptr->Get_p().push_back(dummy);
 				}
 			}
@@ -10310,13 +8647,13 @@ read_solid_solutions(void)
 				error_msg("Solid solution name has not been defined", CONTINUE);
 				break;
 			}
-			ptr = next_char;
+			cptr = next_char;
 			ss_ptr->Get_p().clear();
 			for (int i = 0; i < 2; i++)
 			{
-				if (copy_token(token, &ptr) != EMPTY)
+				if (copy_token(token, &cptr) != EMPTY)
 				{
-					sscanf(token.c_str(), SCANFORMAT, &dummy);
+					(void)sscanf(token.c_str(), SCANFORMAT, &dummy);
 					ss_ptr->Get_p().push_back(dummy);
 				}
 			}
@@ -10338,9 +8675,9 @@ read_solid_solutions(void)
 				break;
 			}
 			{
-				ptr = next_char;
+				cptr = next_char;
 				int j = 0;
-				if (copy_token(token, &ptr) != EMPTY)
+				if (copy_token(token, &cptr) != EMPTY)
 				{
 					j = sscanf(token.c_str(), SCANFORMAT, &dummy);
 					ss_ptr->Set_tk(dummy);
@@ -10364,9 +8701,9 @@ read_solid_solutions(void)
 				break;
 			}
 			{
-				ptr = next_char;
+				cptr = next_char;
 				int j = 0;
-				if (copy_token(token, &ptr) != EMPTY)
+				if (copy_token(token, &cptr) != EMPTY)
 				{
 					j = sscanf(token.c_str(), SCANFORMAT, &dummy);
 					ss_ptr->Set_tk(dummy + 298.15);
@@ -10388,13 +8725,13 @@ read_solid_solutions(void)
 				error_msg("Solid solution name has not been defined", CONTINUE);
 				break;
 			}
-			ptr = next_char;
+			cptr = next_char;
 			ss_ptr->Get_p().clear();
 			for (int i = 0; i < 2; i++)
 			{
-				if (copy_token(token, &ptr) != EMPTY)
+				if (copy_token(token, &cptr) != EMPTY)
 				{
-					sscanf(token.c_str(), SCANFORMAT, &dummy);
+					(void)sscanf(token.c_str(), SCANFORMAT, &dummy);
 					ss_ptr->Get_p().push_back(dummy);
 				}
 			}
@@ -10415,13 +8752,13 @@ read_solid_solutions(void)
 				error_msg("Solid solution name has not been defined", CONTINUE);
 				break;
 			}
-			ptr = next_char;
+			cptr = next_char;
 			ss_ptr->Get_p().clear();
 			for (int i = 0; i < 2; i++)
 			{
-				if (copy_token(token, &ptr) != EMPTY)
+				if (copy_token(token, &cptr) != EMPTY)
 				{
-					sscanf(token.c_str(), SCANFORMAT, &dummy);
+					(void)sscanf(token.c_str(), SCANFORMAT, &dummy);
 					ss_ptr->Get_p().push_back(dummy);
 				}
 			}
@@ -10443,13 +8780,13 @@ read_solid_solutions(void)
 			 */
 			delete comp0_ptr;
 			comp0_ptr = new cxxSScomp;
-			ptr = next_char;
-			copy_token(token, &ptr);
+			cptr = next_char;
+			copy_token(token, &cptr);
 			comp0_ptr->Set_name(token);
 			/*
 			 *   Read moles of component
 			 */
-			if (copy_token(token, &ptr) == EMPTY)
+			if (copy_token(token, &cptr) == EMPTY)
 			{
 				comp0_ptr->Set_moles(NAN);
 			}
@@ -10471,13 +8808,13 @@ read_solid_solutions(void)
 			/*
 			 *   Read phase name of component
 			 */
-			ptr = next_char;
-			copy_token(token, &ptr);
+			cptr = next_char;
+			copy_token(token, &cptr);
 			comp1_ptr->Set_name(token);
 			/*
 			 *   Read moles of component
 			 */
-			if (copy_token(token, &ptr) == EMPTY)
+			if (copy_token(token, &cptr) == EMPTY)
 			{
 				comp1_ptr->Set_moles(NAN);
 			}
@@ -10520,8 +8857,8 @@ read_solid_solutions(void)
 			/*
 			 *   Read solid solution name
 			 */
-			ptr = line;
-			copy_token(token, &ptr);
+			cptr = line;
+			copy_token(token, &cptr);
 			ss_ptr->Set_name(token);
 			ss_ptr->Set_total_moles(0.0);
 			break;
@@ -10578,25 +8915,22 @@ int Phreeqc::
 read_llnl_aqueous_model_parameters(void)
 /* ---------------------------------------------------------------------- */
 {
-/*
- *      Reads aqueous model parameters
- *
- *      Arguments:
- *	 none
- *
- *      Returns:
- *	 KEYWORD if keyword encountered, input_error may be incremented if
- *		    a keyword is encountered in an unexpected position
- *	 EOF     if eof encountered while reading mass balance concentrations
- *	 ERROR   if error occurred reading data
- *
- */
-	int i, count_alloc;
-	char token[MAX_LENGTH];
-
+	/*
+	 *      Reads aqueous model parameters
+	 *
+	 *      Arguments:
+	 *	 none
+	 *
+	 *      Returns:
+	 *	 KEYWORD if keyword encountered, input_error may be incremented if
+	 *		    a keyword is encountered in an unexpected position
+	 *	 EOF     if eof encountered while reading mass balance concentrations
+	 *	 ERROR   if error occurred reading data
+	 *
+	 */
 	int return_value, opt;
-	char *next_char;
-	const char *opt_list[] = {
+	const char* next_char;
+	const char* opt_list[] = {
 		"temperatures",			/* 0 */
 		"temperature",			/* 1 */
 		"temp",					/* 2 */
@@ -10612,21 +8946,23 @@ read_llnl_aqueous_model_parameters(void)
 		"co2_coefs"				/* 12 */
 	};
 	int count_opt_list = 13;
-/*
- *   Initialize
- */
-/*
- *   Read aqueous model parameters
- */
+	/*
+	 *   Initialize
+	 */
+	 /*
+	  *   Read aqueous model parameters
+	  */
 	return_value = UNKNOWN;
-	opt = get_option(opt_list, count_opt_list, &next_char);
+	int opt_save = OPTION_DEFAULT;
+	opt_save = OPTION_DEFAULT;
 	for (;;)
 	{
-		next_char = line;
-		if (opt >= 0)
+		opt = get_option(opt_list, count_opt_list, &next_char);
+		if (opt == OPTION_DEFAULT)
 		{
-			copy_token(token, &next_char, &i);
+			opt = opt_save;
 		}
+		opt_save = OPTION_DEFAULT;
 		switch (opt)
 		{
 		case OPTION_EOF:		/* end of file */
@@ -10639,112 +8975,98 @@ read_llnl_aqueous_model_parameters(void)
 		case OPTION_ERROR:
 			input_error++;
 			error_msg
-				("Unknown input in LLNL_AQUEOUS_MODEL_PARAMETERS keyword.",
-				 CONTINUE);
+			("Unknown input in LLNL_AQUEOUS_MODEL_PARAMETERS keyword.",
+				CONTINUE);
 			error_msg(line_save, CONTINUE);
 			break;
-
-/*
- * New component
- */
 		case 0:				/* temperatures */
 		case 1:				/* temperature */
 		case 2:				/* temp */
-			count_alloc = 1;
-			llnl_count_temp = 0;
-			i = read_lines_doubles(next_char, &(llnl_temp),
-								   &(llnl_count_temp), &(count_alloc),
-								   opt_list, count_opt_list, &opt);
-			/*
-			   ptr = next_char;
-			   llnl_temp = read_list_doubles(&ptr, &count);
-			   llnl_count_temp = count;
-			 */
-			break;
+		{
+			std::istringstream iss(next_char);
+			while (iss >> dummy)
+			{
+				llnl_temp.push_back(dummy);
+			}
+			opt_save = 2;
+		}
+		break;
 		case 3:				/* adh */
 		case 4:				/* debye_huckel_a */
 		case 5:				/* dh_a */
-			count_alloc = 1;
-			llnl_count_adh = 0;
-			i = read_lines_doubles(next_char, &(llnl_adh), &(llnl_count_adh),
-								   &(count_alloc), opt_list, count_opt_list,
-								   &opt);
-			/*
-			   ptr = next_char;
-			   llnl_adh = read_list_doubles(&ptr, &count);
-			   llnl_count_adh = count;
-			 */
-			break;
+		{
+			std::istringstream iss(next_char);
+			while (iss >> dummy)
+			{
+				llnl_adh.push_back(dummy);
+			}
+			opt_save = 5;
+		}
+		break;
 		case 6:				/* bdh */
 		case 7:				/* debye_huckel_b */
 		case 8:				/* dh_b */
-			count_alloc = 1;
-			llnl_count_bdh = 0;
-			i = read_lines_doubles(next_char, &(llnl_bdh), &(llnl_count_bdh),
-								   &(count_alloc), opt_list, count_opt_list,
-								   &opt);
-			/*
-			   ptr = next_char;
-			   llnl_bdh = read_list_doubles(&ptr, &count);
-			   llnl_count_bdh = count;
-			 */
-			break;
+		{
+			std::istringstream iss(next_char);
+			while (iss >> dummy)
+			{
+				llnl_bdh.push_back(dummy);
+			}
+			opt_save = 8;
+		}
+		break;
 		case 9:				/* bdot */
 		case 10:				/* b_dot */
-			count_alloc = 1;
-			llnl_count_bdot = 0;
-			i = read_lines_doubles(next_char, &(llnl_bdot),
-								   &(llnl_count_bdot), &(count_alloc),
-								   opt_list, count_opt_list, &opt);
-			/*
-			   ptr = next_char;
-			   llnl_bdot = read_list_doubles(&ptr, &count);
-			   llnl_count_bdot = count;
-			 */
-			break;
+		{
+			std::istringstream iss(next_char);
+			while (iss >> dummy)
+			{
+				llnl_bdot.push_back(dummy);
+			}
+			opt_save = 10;
+		}
+		break;
 		case 11:				/* c_co2 */
 		case 12:				/* co2_coefs */
-			count_alloc = 1;
-			llnl_count_co2_coefs = 0;
-			i = read_lines_doubles(next_char, &(llnl_co2_coefs),
-								   &(llnl_count_co2_coefs), &(count_alloc),
-								   opt_list, count_opt_list, &opt);
-			/*
-			   ptr = next_char;
-			   llnl_co2_coefs = read_list_doubles(&ptr, &count);
-			   llnl_count_co2_coefs = count;
-			 */
-			break;
+		{
+			std::istringstream iss(next_char);
+			while (iss >> dummy)
+			{
+				llnl_co2_coefs.push_back(dummy);
+			}
+			opt_save = 12;
+		}
+		break;
 		}
 		return_value = check_line_return;
 		if (return_value == EOF || return_value == KEYWORD)
 			break;
 	}
 	/* check consistency */
-	if ((llnl_count_temp <= 0) ||
-		(llnl_count_temp != llnl_count_adh) ||
-		(llnl_count_temp != llnl_count_bdh) ||
-		(llnl_count_temp != llnl_count_bdot))
+	if ((llnl_temp.size() == 0) ||
+		(llnl_temp.size() != llnl_adh.size()) ||
+		(llnl_temp.size() != llnl_bdh.size()) ||
+		(llnl_temp.size() != llnl_bdot.size()))
 	{
 		error_msg
-			("Must define equal number (>0) of temperatures, dh_a, dh_b, and bdot parameters\nin LLNL_AQUEOUS_MODEL",
-			 CONTINUE);
+		("Must define equal number (>0) of temperatures, dh_a, dh_b, and bdot parameters\nin LLNL_AQUEOUS_MODEL",
+			CONTINUE);
 		input_error++;
 	}
-	if (llnl_count_co2_coefs != 5)
+	if (llnl_co2_coefs.size() != 5)
 	{
 		error_msg
-			("Must define 5 CO2 activity coefficient parameters in LLNL_AQUEOUS_MODEL",
-			 CONTINUE);
+		("Must define 5 CO2 activity coefficient parameters in LLNL_AQUEOUS_MODEL",
+			CONTINUE);
 		input_error++;
 	}
-	for (i = 1; i < llnl_count_temp; i++)
+	for (size_t i = 1; i < llnl_temp.size(); i++)
 	{
 		if (llnl_temp[i - 1] > llnl_temp[i])
 		{
 			error_msg
-				("Temperatures must be in ascending order in LLNL_AQUEOUS_MODEL",
-				 CONTINUE);
+			("Temperatures must be in ascending order in LLNL_AQUEOUS_MODEL",
+				CONTINUE);
 			input_error++;
 		}
 	}
@@ -10752,119 +9074,6 @@ read_llnl_aqueous_model_parameters(void)
 	return (return_value);
 }
 
-/* ---------------------------------------------------------------------- */
-int Phreeqc::
-read_lines_doubles(char *next_char, LDBLE ** d, int *count_d,
-				   int *count_alloc, const char **opt_list,
-				   int count_opt_list, int *opt)
-/* ---------------------------------------------------------------------- */
-{
-/*
- *      Reads LDBLEs on line starting at next_char
- *      and on succeeding lines. Appends to d.
- *      Stops at KEYWORD, OPTION, and EOF
- *
- *      Input Arguments:
- *	 next_char    points to line to read from
- *	 d	    points to array of LDBLEs, must be malloced
- *	 count_d      number of elements in array
- *	 count_alloc  number of elements malloced
- *
- *      Output Arguments:
- *	 d	    points to array of LDBLEs, may have been
- *			  realloced
- *	 count_d      updated number of elements in array
- *	 count_alloc  updated of elements malloced
- *
- *      Returns:
- *	 KEYWORD
- *	 OPTION
- *	 EOF
- *	 ERROR if any errors reading LDBLEs
- */
-
-	if (read_line_doubles(next_char, d, count_d, count_alloc) == ERROR)
-	{
-		return (ERROR);
-	}
-	for (;;)
-	{
-		*opt = get_option(opt_list, count_opt_list, &next_char);
-		if (*opt == OPTION_KEYWORD || *opt == OPTION_EOF
-			|| *opt == OPTION_ERROR)
-		{
-			break;
-		}
-		else if (*opt >= 0)
-		{
-			break;
-		}
-		next_char = line;
-		if (read_line_doubles(next_char, d, count_d, count_alloc) == ERROR)
-		{
-			return (ERROR);
-		}
-	}
-	return (OK);
-}
-
-/* ---------------------------------------------------------------------- */
-int Phreeqc::
-read_line_doubles(char *next_char, LDBLE ** d, int *count_d, int *count_alloc)
-/* ---------------------------------------------------------------------- */
-{
-	int i, j, l, n;
-	LDBLE value;
-	char token[MAX_LENGTH];
-
-	for (;;)
-	{
-		j = copy_token(token, &next_char, &l);
-		if (j == EMPTY)
-		{
-			break;
-		}
-		if (j != DIGIT)
-		{
-			return (ERROR);
-		}
-		if (replace("*", " ", token) == TRUE)
-		{
-			if (sscanf(token, "%d" SCANFORMAT, &n, &value) != 2)
-			{
-				return (ERROR);
-			}
-		}
-		else
-		{
-			sscanf(token, SCANFORMAT, &value);
-			n = 1;
-		}
-		for (;;)
-		{
-			if ((*count_d) + n > (*count_alloc))
-			{
-				*count_alloc *= 2;
-				*d = (LDBLE *) PHRQ_realloc(*d,
-											(size_t) (*count_alloc) *
-											sizeof(LDBLE));
-				if (*d == NULL)
-					malloc_error();
-			}
-			else
-			{
-				break;
-			}
-		}
-		for (i = 0; i < n; i++)
-		{
-			(*d)[(*count_d) + i] = value;
-		}
-		*count_d += n;
-	}
-	return (OK);
-}
-
 /* ---------------------------------------------------------------------- */
 int Phreeqc::
 next_keyword_or_option(const char **opt_list, int count_opt_list)
@@ -10879,7 +9088,7 @@ next_keyword_or_option(const char **opt_list, int count_opt_list)
  *       EOF
  */
 	int opt;
-	char *next_char;
+	const char* next_char;
 
 	for (;;)
 	{
@@ -10927,11 +9136,11 @@ read_named_logk(void)
 
 	int l;
 	int i, empty;
-	struct logk *logk_ptr;
+	class logk *logk_ptr;
 	char token[MAX_LENGTH];
 
 	int return_value, opt, opt_save;
-	char *next_char;
+	const char* next_char;
 	const char *opt_list[] = {
 		"log_k",				/* 0 */
 		"logk",					/* 1 */
@@ -11056,58 +9265,39 @@ read_named_logk(void)
 			break;
 		case 8:				/* add_logk */
 		case 9:				/* add_log_k */
+		{
 			if (logk_ptr == NULL)
 			{
 				error_string = sformatf(
-						"No reaction defined before option, %s.",
-						opt_list[opt]);
+					"No reaction defined before option, %s.",
+					opt_list[opt]);
 				error_msg(error_string, CONTINUE);
 				input_error++;
 				break;
 			}
-			if (logk_ptr->count_add_logk == 0)
-			{
-				logk_ptr->add_logk =
-					(struct name_coef *)
-					PHRQ_malloc(sizeof(struct name_coef));
-				if (logk_ptr->add_logk == NULL)
-					malloc_error();
-			}
-			else
-			{
-				logk_ptr->add_logk =
-					(struct name_coef *) PHRQ_realloc(logk_ptr->add_logk,
-													  (size_t) ((logk_ptr->
-																 count_add_logk
-																 +
-																 1) *
-																sizeof
-																(struct
-																 name_coef)));
-				if (logk_ptr->add_logk == NULL)
-					malloc_error();
-			}
+			size_t count_add_logk = logk_ptr->add_logk.size();
+			logk_ptr->add_logk.resize(count_add_logk + 1);
 			/* read name */
 			if (copy_token(token, &next_char, &i) == EMPTY)
 			{
 				input_error++;
 				error_string = sformatf(
-						"Expected the name of a NAMED_EXPRESSION.");
+					"Expected the name of a NAMED_EXPRESSION.");
 				error_msg(error_string, CONTINUE);
 				break;
 			}
-			logk_ptr->add_logk[logk_ptr->count_add_logk].name =
+			logk_ptr->add_logk[count_add_logk].name =
 				string_hsave(token);
 			/* read coef */
 			i = sscanf(next_char, SCANFORMAT,
-					   &logk_ptr->add_logk[logk_ptr->count_add_logk].coef);
+				&logk_ptr->add_logk[count_add_logk].coef);
 			if (i <= 0)
 			{
-				logk_ptr->add_logk[logk_ptr->count_add_logk].coef = 1;
+				logk_ptr->add_logk[count_add_logk].coef = 1;
 			}
-			logk_ptr->count_add_logk++;
 			opt_save = OPTION_DEFAULT;
-			break;
+		}
+		break;
 		case 10:            /* vm, molar volume */
 			if (logk_ptr == NULL)
 			{
@@ -11162,17 +9352,17 @@ read_copy(void)
  *
  */
 	int i, l, n, n_user, n_user_start, n_user_end, return_value;
-	char *ptr;
+	const char* cptr;
 	char token[MAX_LENGTH], token1[MAX_LENGTH], nonkeyword[MAX_LENGTH];
 /*
  *   Read "copy"
  */
-	ptr = line;
-	copy_token(token, &ptr, &l);
+	cptr = line;
+	copy_token(token, &cptr, &l);
 /*
  *   Read keyword
  */
-	copy_token(token, &ptr, &l);
+	copy_token(token, &cptr, &l);
 	check_key(token);
 
 	switch (next_keyword)
@@ -11206,10 +9396,10 @@ read_copy(void)
  *   Read source index
  */
 	strcpy(token1, token);
-	i = copy_token(token, &ptr, &l);
+	i = copy_token(token, &cptr, &l);
 	if (i == DIGIT)
 	{
-		sscanf(token, "%d", &n_user);
+		(void)sscanf(token, "%d", &n_user);
 		//if (n_user < 0)
 		//{
 		//	error_msg("Source index number must be a positive integer.",
@@ -11239,7 +9429,7 @@ read_copy(void)
 /*
  *   Read target index or range of indices
  */
-	i = copy_token(token, &ptr, &l);
+	i = copy_token(token, &cptr, &l);
 	if (i == DIGIT)
 	{
 		replace("-", " ", &token[1]);
@@ -11345,15 +9535,10 @@ read_reaction_pressure(void)
 
 	// Make instance, set n_user, n_user_end, description
 	cxxPressure atm(this->phrq_io);
-	char *ptr = line;
-	char *description;
-	int n_user, n_user_end;
-	read_number_description(ptr, &n_user, &n_user_end, &description);
-	atm.Set_n_user(n_user);
-	atm.Set_n_user_end(n_user);
-	atm.Set_description(description);
-	free_check_null(description);
+	const char* cptr = line;
 
+	atm.read_number_description(cptr);
+	int n_user = atm.Get_n_user();
 	/*
 	 *  Make parser
 	 */
@@ -11372,10 +9557,10 @@ read_reaction_pressure(void)
 	}
 
 	// Make copies if necessary
-	if (n_user_end > n_user)
+	if (atm.Get_n_user_end() > n_user)
 	{
 		int i;
-		for (i = n_user + 1; i <= n_user_end; i++)
+		for (i = n_user + 1; i <= atm.Get_n_user_end(); i++)
 		{
 			Utilities::Rxn_copy(Rxn_pressure_map, n_user, i);
 		}
@@ -11479,15 +9664,9 @@ read_temperature(void)
 
 	// Make instance, set n_user, n_user_end, description
 	cxxTemperature t_react(this->phrq_io);
-	char *ptr = line;
-	char *description;
-	int n_user, n_user_end;
-	read_number_description(ptr, &n_user, &n_user_end, &description);
-	t_react.Set_n_user(n_user);
-	t_react.Set_n_user_end(n_user);
-	t_react.Set_description(description);
-	free_check_null(description);
-
+	const char* cptr = line;
+	t_react.read_number_description(cptr);
+	int n_user = t_react.Get_n_user();
 	/*
 	 *  Make parser
 	 */
@@ -11506,10 +9685,10 @@ read_temperature(void)
 	}
 
 	// Make copies if necessary
-	if (n_user_end > n_user)
+	if (t_react.Get_n_user_end() > n_user)
 	{
 		int i;
-		for (i = n_user + 1; i <= n_user_end; i++)
+		for (i = n_user + 1; i <= t_react.Get_n_user_end(); i++)
 		{
 			Utilities::Rxn_copy(Rxn_temperature_map, n_user, i);
 		}
diff --git a/readtr.cpp b/readtr.cpp
index f63d76d6..85d579ee 100644
--- a/readtr.cpp
+++ b/readtr.cpp
@@ -1,12 +1,12 @@
 #include <iostream>				/* std::cout std::cerr */
 #include <sstream>
 #include <fstream>
+#include "Phreeqc.h"
 #include "StorageBin.h"
 #include "SS.h"
 #ifndef boolean
 typedef unsigned char boolean;
 #endif
-#include "Phreeqc.h"
 #include "phqalloc.h"
 #include "Utils.h"
 
@@ -17,6 +17,14 @@ typedef unsigned char boolean;
 #define OPTION_DEFAULT -4
 #define OPTION_DEFAULT2 -5
 
+#if defined(PHREEQCI_GUI)
+#ifdef _DEBUG
+#define new DEBUG_NEW
+#undef THIS_FILE
+static char THIS_FILE[] = __FILE__;
+#endif
+#endif
+
 /* ---------------------------------------------------------------------- */
 int Phreeqc::
 read_transport(void)
@@ -35,18 +43,16 @@ read_transport(void)
 	*         ERROR   if error occurred reading data
 	*
 	*/
-	char *ptr;
 	int i, j, l;
-	int count_length, count_disp, count_punch, count_print, count_por;
+	int count_length, count_disp, count_punch, count_print, count_por, count_same_model;
 	int count_length_alloc, count_disp_alloc, count_por_alloc;
 	char token[MAX_LENGTH];
-	char *description;
-	int n_user, n_user_end;
 	LDBLE *length, *disp, *pors;
-	int *punch_temp, *print_temp;
+	int *punch_temp, *print_temp, *same_model_temp;
 	int return_value, opt, opt_save;
-	char *next_char, *next_char_save;
-	char file_name[MAX_LENGTH];
+	const char* next_char;
+	//char file_name[MAX_LENGTH];
+	std::string file_name("phreeqc.dmp");
 
 	const char *opt_list[] = {
 		"cells",				/* 0 */
@@ -94,11 +100,12 @@ read_transport(void)
 		"porosities",			/* 42 */
 		"porosity",				/* 43 */
 		"fix_current",			/* 44 */
-		"current"			    /* 45 */
+		"current",			    /* 45 */
+		"implicit",			    /* 46 */
+		"same_model"			/* 47 */
 	};
-	int count_opt_list = 46;
+	int count_opt_list = 48;
 
-	strcpy(file_name, "phreeqc.dmp");
 	/*
 	*   Initialize
 	*/
@@ -112,7 +119,7 @@ read_transport(void)
 	}
 	else
 		old_cells = count_cells;
-	count_length = count_disp = count_punch = count_print = count_por = 0;
+	count_length = count_disp = count_punch = count_print = count_por = count_same_model = 0;
 
 	length = (LDBLE *)PHRQ_malloc(sizeof(LDBLE));
 	if (length == NULL)
@@ -134,15 +141,13 @@ read_transport(void)
 	if (print_temp == NULL)
 		malloc_error();
 
+	same_model_temp = (int *)PHRQ_malloc(sizeof(int));
+	if (same_model_temp == NULL)
+		malloc_error();
+
 	count_length_alloc = count_disp_alloc = count_por_alloc = 1;
 	transport_start = 1;
 	/*
-	*   Read transport number (not currently used)
-	*/
-	ptr = line;
-	read_number_description(ptr, &n_user, &n_user_end, &description);
-	description = (char *)free_check_null(description);
-	/*
 	*   Set use data to last read
 	*/
 	use.Set_trans_in(true);
@@ -171,12 +176,12 @@ read_transport(void)
 			error_msg(line_save, CONTINUE);
 			break;
 		case 0:				/* cells */
-			sscanf(next_char, "%d", &count_cells);
+			(void)sscanf(next_char, "%d", &count_cells);
 			opt_save = OPTION_DEFAULT;
 			break;
 		case 1:				/* shifts */
 			if (copy_token(token, &next_char, &l) == DIGIT)
-				sscanf(token, "%d", &count_shifts);
+				(void)sscanf(token, "%d", &count_shifts);
 			else
 			{
 				warning_msg
@@ -187,7 +192,7 @@ read_transport(void)
 			if (j != EMPTY)
 			{
 				if (j == DIGIT)
-					sscanf(token, "%d", &ishift);
+					(void)sscanf(token, "%d", &ishift);
 				else
 				{
 					input_error++;
@@ -209,7 +214,7 @@ read_transport(void)
 		case 3:				/* selected_output */
 		case 29:				/* selected_output_frequency */
 		case 33:				/* punch_frequency */
-			sscanf(next_char, "%d", &punch_modulus);
+			(void)sscanf(next_char, "%d", &punch_modulus);
 			opt_save = OPTION_DEFAULT;
 			if (punch_modulus <= 0)
 			{
@@ -228,7 +233,7 @@ read_transport(void)
 			str_tolower(token);
 			if (i == DIGIT)
 			{
-				sscanf(token, "%d", &bcon_first);
+				(void)sscanf(token, "%d", &bcon_first);
 				if (bcon_first < 1 || bcon_first > 3)
 				{
 					input_error++;
@@ -258,7 +263,7 @@ read_transport(void)
 			str_tolower(token);
 			if (i == DIGIT)
 			{
-				sscanf(token, "%d", &bcon_last);
+				(void)sscanf(token, "%d", &bcon_last);
 				if (bcon_last < 1 || bcon_last > 3)
 				{
 					input_error++;
@@ -287,7 +292,7 @@ read_transport(void)
 		case 5:					/* timest */
 		case 14:				/* time_step */
 			if (copy_token(token, &next_char, &l) == DIGIT)
-				sscanf(token, SCANFORMAT, &timest);
+				(void)sscanf(token, SCANFORMAT, &timest);
 			{
 				std::string stdtoken;
 				j = copy_token(stdtoken, &next_char);
@@ -298,7 +303,7 @@ read_transport(void)
 				}
 				if (j == DIGIT)
 				{
-					sscanf(stdtoken.c_str(), SCANFORMAT, &mcd_substeps);
+					(void)sscanf(stdtoken.c_str(), SCANFORMAT, &mcd_substeps);
 				}
 			}
 			//if (copy_token(token, &next_char, &l) == DIGIT)
@@ -313,7 +318,7 @@ read_transport(void)
 			break;
 		case 6:				/* diffc */
 		case 16:				/* diffusion_coefficient */
-			sscanf(next_char, SCANFORMAT, &diffc);
+			(void)sscanf(next_char, SCANFORMAT, &diffc);
 			opt_save = OPTION_DEFAULT;
 			break;
 		case 7:				/* tempr */
@@ -321,7 +326,7 @@ read_transport(void)
 		case 19:				/* temperature_retardation_factor */
 		case 39:				/* thermal_diffusion */
 			if (copy_token(token, &next_char, &l) == DIGIT)
-				sscanf(token, SCANFORMAT, &tempr);
+				(void)sscanf(token, SCANFORMAT, &tempr);
 			if (tempr < 1)
 			{
 				tempr = 1;
@@ -331,7 +336,7 @@ read_transport(void)
 			}
 			j = copy_token(token, &next_char, &l);
 			if (j == DIGIT)
-				sscanf(token, SCANFORMAT, &heat_diffc);
+				(void)sscanf(token, SCANFORMAT, &heat_diffc);
 			opt_save = OPTION_DEFAULT;
 			break;
 		case 8:				/* length */
@@ -370,7 +375,7 @@ read_transport(void)
 			if (copy_token(token, &next_char, &l) != EMPTY)
 			{
 				/* exchange factor */
-				if (sscanf(token, "%d", &(stag_data->count_stag)) != 1)
+				if (sscanf(token, "%d", &(stag_data.count_stag)) != 1)
 				{
 					input_error++;
 					error_string = sformatf(
@@ -383,7 +388,7 @@ read_transport(void)
 				j = copy_token(token, &next_char, &l);
 				if (j != EMPTY)
 				{
-					if (sscanf(token, SCANFORMAT, &(stag_data->exch_f)) != 1)
+					if (sscanf(token, SCANFORMAT, &(stag_data.exch_f)) != 1)
 					{
 						input_error++;
 						error_string = sformatf(
@@ -392,7 +397,7 @@ read_transport(void)
 						break;
 					}
 					copy_token(token, &next_char, &l);
-					if (sscanf(token, SCANFORMAT, &(stag_data->th_m)) != 1)
+					if (sscanf(token, SCANFORMAT, &(stag_data.th_m)) != 1)
 					{
 						input_error++;
 						error_string = sformatf(
@@ -401,7 +406,7 @@ read_transport(void)
 						break;
 					}
 					copy_token(token, &next_char, &l);
-					if (sscanf(token, SCANFORMAT, &(stag_data->th_im)) != 1)
+					if (sscanf(token, SCANFORMAT, &(stag_data.th_im)) != 1)
 					{
 						input_error++;
 						error_string = sformatf(
@@ -436,21 +441,21 @@ read_transport(void)
 			opt_save = OPTION_DEFAULT;
 			break;
 		case 26:				/* dump */
+		{
 			dump_in = TRUE;
-			next_char_save = next_char;
-			if (copy_token(file_name, &next_char, &l) == EMPTY)
-				strcpy(file_name, "phreeqc.dmp");
-			else
+			std::string temp_name(next_char);
+			string_trim(temp_name);
+			if (temp_name.size() > 0)
 			{
-				string_trim(next_char_save);
-				strcpy(file_name, next_char_save);
+				file_name = temp_name;
 			}
 			opt_save = OPTION_DEFAULT;
 			break;
+		}
 		case 27:				/* output */
 		case 28:				/* output_frequency */
 		case 34:				/* print_frequency */
-			sscanf(next_char, "%d", &print_modulus);
+			(void)sscanf(next_char, "%d", &print_modulus);
 			opt_save = OPTION_DEFAULT;
 			if (print_modulus <= 0)
 			{
@@ -463,7 +468,7 @@ read_transport(void)
 		case 31:				/* dump_frequency */
 			dump_in = TRUE;
 			if (copy_token(token, &next_char, &l) == DIGIT)
-				sscanf(token, "%d", &dump_modulus);
+				(void)sscanf(token, "%d", &dump_modulus);
 			else
 			{
 				warning_msg("Expected integer value for dump_frequency.");
@@ -474,7 +479,7 @@ read_transport(void)
 		case 32:				/* dump_restart */
 			dump_in = TRUE;
 			if (copy_token(token, &next_char, &l) == DIGIT)
-				sscanf(token, "%d", &transport_start);
+				(void)sscanf(token, "%d", &transport_start);
 			else
 			{
 				warning_msg
@@ -489,7 +494,7 @@ read_transport(void)
 			break;
 		case 36:				/* initial_time */
 			if (copy_token(token, &next_char, &l) == DIGIT)
-				sscanf(token, SCANFORMAT, &initial_total_time);
+				(void)sscanf(token, SCANFORMAT, &initial_total_time);
 			{
 				std::string stdtoken;
 				j = copy_token(stdtoken, &next_char);
@@ -672,7 +677,7 @@ read_transport(void)
 		case 45:                /* current     */
 			if (copy_token(token, &next_char, &l) == DIGIT)
 			{
-				sscanf(token, SCANFORMAT, &fix_current);
+				(void)sscanf(token, SCANFORMAT, &fix_current);
 //				fix_current = fabs(fix_current);
 			}
 			else
@@ -682,6 +687,50 @@ read_transport(void)
 			}
 			opt_save = OPTION_DEFAULT;
 			break;
+		case 46:				/* implicit diffusion */
+			copy_token(token, &next_char, &l);
+			str_tolower(token);
+			if (strstr(token, "f") == token)
+				implicit = FALSE;
+			else if (strstr(token, "t") == token)
+				implicit = TRUE;
+			else
+			{
+				input_error++;
+				error_msg
+				("Expected flag for implicit diffusion calc`s: 'true' or 'false'.",
+					CONTINUE);
+			}
+			if (copy_token(token, &next_char, &l) == DIGIT)
+			{
+				(void)sscanf(token, SCANFORMAT, &max_mixf);
+			}
+			else
+			{
+				//warning_msg("Expected the maximal value for the mixfactor (= D * Dt / Dx^2) in implicit calc`s of diffusion.");
+				max_mixf = 1.0;
+			}
+			min_dif_LM = -30.0;
+			if (copy_token(token, &next_char, &l) != EMPTY)
+			{
+				/* minimal moles for diffusion */
+				if (sscanf(token, SCANFORMAT, &min_dif_LM) != 1)
+				{
+					input_error++;
+					error_string = sformatf(
+						"Expected the minimal log10(molality) for including a species in multicomponent diffusion,\n   taking -30.0");
+					warning_msg(error_string);
+					break;
+				}
+			}
+			opt_save = OPTION_DEFAULT;
+			break;
+		case 47:				/* same_model */
+			same_model_temp =
+				read_list_ints_range(&next_char, &count_same_model, FALSE,
+					same_model_temp);
+			opt_save = 47;
+			break;
 		}
 		if (return_value == EOF || return_value == KEYWORD)
 			break;
@@ -694,8 +743,8 @@ read_transport(void)
 		max_cells = count_length;
 	if (count_disp > max_cells)
 		max_cells = count_disp;
-	//if (count_por > max_cells)
-	//	max_cells = count_por;
+	if (count_por > max_cells * (1 + stag_data.count_stag))
+		max_cells = (int)ceil(((double)count_por / (1 + (double)stag_data.count_stag)));
 	if (max_cells > count_cells)
 	{
 		if (max_cells == count_length)
@@ -712,22 +761,21 @@ read_transport(void)
 				count_disp);
 			warning_msg(token);
 		}
-		//else
-		//{
-		//	sprintf(token,
-		//		"Number of cells is increased to number of porosities %d.",
-		//		count_por);
-		//	warning_msg(token);
-		//}
+		else
+		{
+			sprintf(token,
+				"Number of mobile cells is increased to (ceil)(number of porosities) / (1 + number of stagnant zones) = %d.",
+				(int) ceil(((double)count_por / (1 + (double)stag_data.count_stag))));
+			warning_msg(token);
+		}
 	}
 	/*
 	*   Allocate space for cell_data
 	*/
-	int all_cells_now = max_cells * (1 + stag_data->count_stag) + 2;
-	space((void **)((void *)&cell_data), all_cells_now, &cell_data_max_cells,
-		sizeof(struct cell_data));
-
-	// initialize new cells
+	int all_cells_now = max_cells * (1 + stag_data.count_stag) + 2;
+	cell_data.resize(all_cells_now); // new classes initialized by global_structures.h
+	// But first two previously allocated for Change_Surf, so may
+	// need to reinitialize
 	if (all_cells_now > all_cells)
 	{
 		for (int i = all_cells; i < all_cells_now; i++)
@@ -741,9 +789,10 @@ read_transport(void)
 			cell_data[i].potV = 0;
 			cell_data[i].punch = FALSE;
 			cell_data[i].print = FALSE;
+			cell_data[i].same_model = FALSE;
 		}
-		all_cells = all_cells_now;
 	}
+	all_cells = all_cells_now;
 
 	/*
 	*   Fill in data for lengths
@@ -771,7 +820,7 @@ read_transport(void)
 				"Cell-lengths were read for %d cells. Last value is used till cell %d.",
 				count_length, max_cells);
 			warning_msg(error_string);
-			for (i = count_length; i <= max_cells; i++)
+			for (size_t i = count_length; i <= max_cells; i++)
 				cell_data[i + 1].length = length[count_length - 1];
 		}
 	}
@@ -817,7 +866,7 @@ read_transport(void)
 	*/
 	if (count_por == 0)
 	{
-		if (old_cells < all_cells && multi_Dflag && simul_tr == 1)
+		if (old_cells < all_cells && multi_Dflag /*&& simul_tr == 1*/)
 		{
 			multi_Dpor = (multi_Dpor < 1e-10 ? 1e-10 : multi_Dpor);
 			if (multi_Dpor > 1e-10)
@@ -827,34 +876,51 @@ read_transport(void)
 				error_string = sformatf(
 				"No porosities were read; set to minimal value of 1e-10 for -multi_D.");
 			warning_msg(error_string);
-			for (i = 1; i < all_cells; i++)
+			if (simul_tr == 1)
+				j = 1;
+			else
+				j = old_cells + 1;
+			for (i = j; i < all_cells; i++)
 				cell_data[i].por = multi_Dpor;
 		}
 	}
 	else
 	{
-		if ((stag_data->exch_f > 0) && (stag_data->count_stag == 1))
+		if ((stag_data.exch_f > 0) && (stag_data.count_stag == 1))
 		{
 			error_string = sformatf(
 				"Mobile porosities were read, but mobile/immobile porosity was also defined in -stagnant. Using the values from -stagnant for mobile/immobile exchange and tortuosity factors.");
 			warning_msg(error_string);
 			for (i = 1; i <= max_cells; i++)
-				cell_data[i].por = stag_data->th_m;
+				cell_data[i].por = stag_data.th_m;
 			for (i++; i <= 2 * max_cells + 1; i++)
-				cell_data[i].por = stag_data->th_im;
+				cell_data[i].por = stag_data.th_im;
 		}
 		else
 		{
 			for (i = 1; i <= count_por; i++)
-				cell_data[i].por = pors[i - 1];
-			if (max_cells > count_por)
 			{
+				if (i == max_cells + 1)
+					continue;
+				cell_data[i].por = pors[i - 1];
+			}
+			if (all_cells - 2 > count_por)
+			{
+				int st = stag_data.count_stag ? 1 : 0;
 				error_string = sformatf(
 					"Porosities were read for %d cells. Last value is used till cell %d.",
-					count_por, all_cells - 1);
+					count_por, all_cells - st);
 				warning_msg(error_string);
-				for (i = count_por; i < all_cells; i++)
-					cell_data[i + 1].por = pors[count_por - 1];
+				for (i = count_por; i < all_cells - st; i++)
+				{
+					//if (i == max_cells)
+					//	continue;
+					//assert((i+1) < all_cells);
+					if ((i+1) < all_cells)
+					{
+						cell_data[i + 1].por = pors[count_por - 1];
+					}
+				}
 			}
 		}
 	}
@@ -875,12 +941,12 @@ read_transport(void)
 	/*
 	*  Account for stagnant cells
 	*/
-	if (stag_data->count_stag > 0)
+	if (stag_data.count_stag > 0)
 	{
-		max_cells = count_cells * (1 + stag_data->count_stag) + 2;
+		max_cells = count_cells * (1 + stag_data.count_stag) + 2;
 		for (i = 1; i <= count_cells; i++)
 		{
-			for (l = 1; l <= stag_data->count_stag; l++)
+			for (l = 1; l <= stag_data.count_stag; l++)
 				cell_data[i + 1 + l * count_cells].mid_cell_x =
 				cell_data[i].mid_cell_x;
 		}
@@ -905,7 +971,7 @@ read_transport(void)
 				cell_data[punch_temp[i]].punch = TRUE;
 		}
 	}
-	else if (simul_tr == 1)
+	else if (simul_tr == 1 || old_cells != count_cells)
 		for (i = 0; i < all_cells; i++)
 			cell_data[i].punch = TRUE;
 	/*
@@ -928,9 +994,32 @@ read_transport(void)
 				cell_data[print_temp[i]].print = TRUE;
 		}
 	}
-	else if (simul_tr == 1)
+	else if (simul_tr == 1 || old_cells != count_cells)
 		for (i = 0; i < all_cells; i++)
 			cell_data[i].print = TRUE;
+	/*
+	*   Fill in data for same_model
+	*/
+	if (count_same_model != 0)
+	{
+		for (i = 0; i < all_cells; i++)
+			cell_data[i].same_model = FALSE;
+		for (i = 0; i < count_same_model; i++)
+		{
+			if (same_model_temp[i] > all_cells - 1 || same_model_temp[i] < 0)
+			{
+				error_string = sformatf(
+					"Cell number for same_model is out of range, %d. Request ignored.",
+					same_model_temp[i]);
+				warning_msg(error_string);
+			}
+			else
+				cell_data[same_model_temp[i]].same_model = TRUE;
+		}
+	}
+	else if (simul_tr == 1 || old_cells != count_cells)
+		for (i = 0; i < all_cells; i++)
+			cell_data[i].same_model = FALSE;
 //#define OLD_POROSITY
 #if defined(OLD_POROSITY)
 	/*
@@ -1002,9 +1091,9 @@ read_transport(void)
 	*/
 	if (heat_diffc < 0)
 		heat_diffc = diffc;
-	else if (stag_data->count_stag == 1)
+	else if (stag_data.count_stag == 1)
 	{
-		if (stag_data->exch_f > 0)
+		if (stag_data.exch_f > 0)
 		{
 			if (diffc <= 0 && heat_diffc > 0)
 			{
@@ -1013,7 +1102,7 @@ read_transport(void)
 					"Must enter diffusion coefficient (-diffc) when modeling thermal diffusion.");
 				error_msg(error_string, CONTINUE);
 			}
-			else if (heat_diffc > diffc)
+			else if (heat_diffc > diffc && !implicit)
 			{
 				error_string = sformatf(
 					"Thermal diffusion is calculated assuming exchange factor was for\n\t effective (non-thermal) diffusion coefficient = %e.",
@@ -1023,7 +1112,7 @@ read_transport(void)
 		}
 		else
 		{
-			if (heat_diffc > diffc)
+			if (heat_diffc > diffc && !implicit)
 			{
 				input_error++;
 				error_string = sformatf(
@@ -1032,7 +1121,7 @@ read_transport(void)
 			}
 		}
 	}
-	else if (stag_data->count_stag > 1 && heat_diffc > diffc)
+	else if (stag_data.count_stag > 1 && heat_diffc > diffc)
 	{
 		input_error++;
 		error_string = sformatf(
@@ -1047,6 +1136,7 @@ read_transport(void)
 	pors = (LDBLE *)free_check_null(pors);
 	punch_temp = (int *)free_check_null(punch_temp);
 	print_temp = (int *)free_check_null(print_temp);
+	same_model_temp = (int *)free_check_null(same_model_temp);
 
 	if (dump_in == TRUE)
 	{
@@ -1058,7 +1148,7 @@ read_transport(void)
 
 /* ---------------------------------------------------------------------- */
 int Phreeqc::
-read_line_LDBLEs(char *next_char, LDBLE ** d, int *count_d, int *count_alloc)
+read_line_LDBLEs(const char* next_char, LDBLE ** d, int *count_d, int *count_alloc)
 /* ---------------------------------------------------------------------- */
 {
 	int i, j, l, n;
@@ -1079,7 +1169,7 @@ read_line_LDBLEs(char *next_char, LDBLE ** d, int *count_d, int *count_alloc)
 		}
 		else
 		{
-			sscanf(token, SCANFORMAT, &value);
+			(void)sscanf(token, SCANFORMAT, &value);
 			n = 1;
 		}
 		for (;;)
diff --git a/runner.cpp b/runner.cpp
index d8e78cb8..6aa07a0f 100644
--- a/runner.cpp
+++ b/runner.cpp
@@ -2,6 +2,15 @@
 #include "Parser.h"
 #include "NA.h"
 #include "Utils.h"
+
+#if defined(PHREEQCI_GUI)
+#ifdef _DEBUG
+#define new DEBUG_NEW
+#undef THIS_FILE
+static char THIS_FILE[] = __FILE__;
+#endif
+#endif
+
 runner::runner(PHRQ_io *io)
 :
 PHRQ_base(io)
diff --git a/sit.cpp b/sit.cpp
index 26c8d9aa..8f213e98 100644
--- a/sit.cpp
+++ b/sit.cpp
@@ -3,6 +3,14 @@
 #include "Exchange.h"
 #include "Solution.h"
 
+#if defined(PHREEQCI_GUI)
+#ifdef _DEBUG
+#define new DEBUG_NEW
+#undef THIS_FILE
+static char THIS_FILE[] = __FILE__;
+#endif
+#endif
+
 /* ---------------------------------------------------------------------- */
 int Phreeqc::
 sit_init(void)
@@ -12,10 +20,7 @@ sit_init(void)
  *      Initialization for SIT
  */
 	sit_model = FALSE;
-	max_sit_param = 100;
-	count_sit_param = 0;
-	space((void **) ((void *) &sit_params), INIT, &max_sit_param,
-		  sizeof(struct pitz_param *));
+	sit_params.clear();
 	OTEMP = -100.;
 	OPRESS = -100.;
 	return OK;
@@ -38,17 +43,15 @@ sit_tidy(void)
 	/*
 	 *  allocate pointers to species structures
 	 */
-	if (spec != NULL) spec = (struct species **) free_check_null(spec);
-	spec = (struct species **) PHRQ_malloc((size_t) (3 * count_s * sizeof(struct species *)));
-	if (spec == NULL) malloc_error();
-	for (i = 0; i < 3 * count_s; i++) spec[i] = NULL;
+	spec.clear();
+	spec.resize(3 * s.size(), NULL);
 
-	cations = spec;
-	neutrals = &(spec[count_s]);
-	anions = &(spec[2 * count_s]);
-	sit_MAXCATIONS = count_s;
-	sit_FIRSTANION = 2 * count_s;
-	sit_MAXNEUTRAL = count_s;
+	cations = &spec[0];
+	neutrals = &(spec[s.size()]);
+	anions = &(spec[2 * s.size()]);
+	sit_MAXCATIONS = (int)s.size();
+	sit_FIRSTANION = 2 * (int)s.size();
+	sit_MAXNEUTRAL = (int)s.size();
 	sit_count_cations = 0;
 	sit_count_anions = 0;
 	sit_count_neutrals = 0;
@@ -56,18 +59,11 @@ sit_tidy(void)
 	/*
 	 *  allocate other arrays for SIT
 	 */
-	if (sit_IPRSNT != NULL) sit_IPRSNT = (int *) free_check_null(sit_IPRSNT);
-	sit_IPRSNT = (int *) PHRQ_malloc((size_t) (3 * count_s * sizeof(int)));
-	if (sit_IPRSNT == NULL) malloc_error();
-	if (sit_M != NULL) sit_M = (LDBLE *) free_check_null(sit_M);
-	sit_M = (LDBLE *) PHRQ_malloc((size_t) (3 * count_s * sizeof(LDBLE)));
-	if (sit_M == NULL) malloc_error();
-	if (sit_LGAMMA != NULL) sit_LGAMMA = (LDBLE *) free_check_null(sit_LGAMMA);
-	sit_LGAMMA = (LDBLE *) PHRQ_malloc((size_t) (3 * count_s * sizeof(LDBLE)));
-	if (sit_LGAMMA == NULL) malloc_error();
+	sit_IPRSNT.resize(3 * s.size());
+	sit_M.resize(3 * s.size());
+	sit_LGAMMA.resize(3 * s.size());
 
-
-	for (i = 0; i < count_s; i++)
+	for (i = 0; i < (int)s.size(); i++)
 	{
 		if (s[i] == s_eminus)
 			continue;
@@ -94,7 +90,7 @@ sit_tidy(void)
 	/*
 	 *  put species numbers in sit_params
 	 */
-	for (i = 0; i < count_sit_param; i++)
+	for (i = 0; i < (int)sit_params.size(); i++)
 	{
 		for (j = 0; j < 3; j++)
 		{
@@ -117,7 +113,7 @@ sit_tidy(void)
 	}	/* remake map */
 	{
 		sit_param_map.clear();
-		for (int j = 0; j < count_sit_param; j++)
+		for (int j = 0; j < (int)sit_params.size(); j++)
 		{	
 			std::set< std::string > header;
 			for (int i = 0; i < 3; i++)
@@ -134,7 +130,7 @@ sit_tidy(void)
 			std::string key = key_str.str().c_str();
 			sit_param_map[key] = j;
 		}
-		assert ((int) sit_param_map.size() == count_sit_param);
+		assert ((int) sit_param_map.size() == (int)sit_params.size());
 	}
 	if (get_input_errors() > 0) return (ERROR);
 	return OK;
@@ -149,7 +145,7 @@ sit_ISPEC(const char *name)
  */
 {
 	int i;
-	for (i = 0; i < 3 * count_s; i++)
+	for (i = 0; i < 3 * (int)s.size(); i++)
 	{
 		if (spec[i] == NULL)
 			continue;
@@ -185,11 +181,11 @@ read_sit(void)
    *        number of shifts;
    */
   int n;
-  struct pitz_param *pzp_ptr;
+  class pitz_param *pzp_ptr;
   pitz_param_type pzp_type;
 
   int return_value, opt, opt_save;
-  char *next_char;
+  const char* next_char;
   const char *opt_list[] = {
     "epsilon",					/* 0 */
     "epsilon1"					/* 1 */
@@ -223,7 +219,7 @@ read_sit(void)
 	  if (pzp_ptr != NULL)
 	  {
 		  pzp_ptr->type = pzp_type;
-		  sit_param_store(pzp_ptr, false);
+		  sit_param_store(pzp_ptr);
       }
       break;
     case OPTION_ERROR:
@@ -251,7 +247,7 @@ read_sit(void)
 
 /* ---------------------------------------------------------------------- */
 int Phreeqc::
-calc_sit_param(struct pitz_param *pz_ptr, LDBLE TK, LDBLE TR)
+calc_sit_param(class pitz_param *pz_ptr, LDBLE TK, LDBLE TR)
 /* ---------------------------------------------------------------------- */
 {
 	LDBLE param;
@@ -287,7 +283,6 @@ calc_sit_param(struct pitz_param *pz_ptr, LDBLE TK, LDBLE TR)
 	}
 	return OK;
 }
-#ifdef SKIP
 /* ---------------------------------------------------------------------- */
 int Phreeqc::
 sit(void)
@@ -312,185 +307,7 @@ sit(void)
 	   C     INITIALIZE
 	   C
 	 */
-	//CONV = 1.0 / log(10.0);
-	XI = 0.0e0;
-	XX = 0.0e0;
-	OSUM = 0.0e0;
-	/*n
-	   I = *I_X;
-	   TK = *TK_X;
-	 */
-	I = mu_x;
-	TK = tk_x;
-	/*      DH_AB(TK, &A, &B); */
-	/*
-	   C
-	   C     TRANSFER DATA FROM TO sit_M
-	   C
-	 */
-	for (i = 0; i < 3 * count_s; i++)
-	{
-		sit_IPRSNT[i] = FALSE;
-		sit_M[i] = 0.0;
-		if (spec[i] != NULL && spec[i]->in == TRUE)
-		{
-			if (spec[i]->type == EX ||
-				spec[i]->type == SURF || spec[i]->type == SURF_PSI)
-				continue;
-			sit_M[i] = under(spec[i]->lm);
-			if (sit_M[i] > MIN_TOTAL)
-				sit_IPRSNT[i] = TRUE;
-		}
-	}
-	/*
-	   C
-	   C     COMPUTE SIT COEFFICIENTS' TEMPERATURE DEPENDENCE
-	   C
-	 */
-	PTEMP_SIT(TK);
-	for (i = 0; i < 2 * count_s + sit_count_anions; i++)
-	{
-		sit_LGAMMA[i] = 0.0;
-		if (sit_IPRSNT[i] == TRUE)
-		{
-			XX = XX + sit_M[i] * fabs(spec[i]->z);
-			XI = XI + sit_M[i] * spec[i]->z * spec[i]->z;
-			OSUM = OSUM + sit_M[i];
-		}
-	}
-	I = XI / 2.0e0;
-	I = mu_x;   // Added equation for MU
-	DI = sqrt(I);
-	/*
-	   C
-	   C     CALCULATE F & GAMCLM
-	   C
-	 */
-	AGAMMA = 3*sit_A0; /* Grenthe p 379 */
-	A = AGAMMA / log(10.0);
-	/*
-	*  F is now for log10 gamma
-	*/
-
-	B = 1.5;
-	F = -A * (DI / (1.0e0 + B * DI));
-
-
-	/*OSMOT = -(sit_A0) * pow(I, 1.5e0) / (1.0e0 + B * DI);*/
-	T = 1.0 + B*DI;
-	OSMOT = -2.0*A/(B*B*B)*(T - 2.0*log(T) - 1.0/T);
-	/*
-	 *  Sums for sit_LGAMMA, and OSMOT
-	 *  epsilons are tabulated for log10 gamma (not ln gamma)
-	 */
-	for (i = 0; i < count_sit_param; i++)
-	{
-		i0 = sit_params[i]->ispec[0];
-		i1 = sit_params[i]->ispec[1];
-		if (sit_IPRSNT[i0] == FALSE || sit_IPRSNT[i1] == FALSE) continue;
-		z0 = spec[i0]->z;
-		z1 = spec[i1]->z;
-		param = sit_params[i]->p;
-		switch (sit_params[i]->type)
-		{
-		case TYPE_SIT_EPSILON:
-			sit_LGAMMA[i0] += sit_M[i1] * param;
-			sit_LGAMMA[i1] += sit_M[i0] * param;
-			if (z0 == 0.0 && z1 == 0.0)
-			{
-				OSMOT += sit_M[i0] * sit_M[i1] * param / 2.0;
-			}
-			else
-			{
-				OSMOT += sit_M[i0] * sit_M[i1] * param;
-			}
-			break;
-		case TYPE_SIT_EPSILON_MU:
-			sit_LGAMMA[i0] += sit_M[i1] * I * param;
-			sit_LGAMMA[i1] += sit_M[i0] * I * param;
-			OSMOT += sit_M[i0] * sit_M[i1] * param;
-			if (z0 == 0.0 && z1 == 0.0)
-			{
-				OSMOT += sit_M[i0] * sit_M[i1] * param * I / 2.0;
-			}
-			else
-			{
-				OSMOT += sit_M[i0] * sit_M[i1] * param * I;
-			}
-			break;
-		default:
-		case TYPE_Other:
-			error_msg("TYPE_Other in pitz_param list.", STOP);
-			break;
-		}
-	}
-
-	/*
-	 *  Add F and CSUM terms to sit_LGAMMA
-	 */
-
-	for (i = 0; i < sit_count_cations; i++)
-	{
-		z0 = spec[i]->z;
-		sit_LGAMMA[i] += z0 * z0 * F;
-	}
-	for (i = 2 * count_s; i < 2 * count_s + sit_count_anions; i++)
-	{
-		z0 = spec[i]->z;
-		sit_LGAMMA[i] += z0 * z0 * F;
-	}
-	/*
-	   C
-	   C     CONVERT TO MACINNES CONVENTION
-	   C
-	 */
-	/*COSMOT = 1.0e0 + 2.0e0 * OSMOT / OSUM;*/
-	COSMOT = 1.0e0 + OSMOT*log(10.0) / OSUM;
-	/*
-	   C
-	   C     CALCULATE THE ACTIVITY OF WATER
-	   C
-	 */
-	AW = exp(-OSUM * COSMOT / 55.50837e0);
-	/*if (AW > 1.0) AW = 1.0;*/
-	/*s_h2o->la=log10(AW); */
-	mu_x = I;
-	for (i = 0; i < 2 * count_s + sit_count_anions; i++)
-	{
-		if (sit_IPRSNT[i] == FALSE)	continue;
-		spec[i]->lg_pitzer = sit_LGAMMA[i];
-/*
-		   output_msg(sformatf( "%d %s:\t%e\t%e\t%e\t%e \n", i, spec[i]->name, sit_M[i], spec[i]->la, spec[i]->lg_pitzer, spec[i]->lg));
-*/
-	}
-	return (OK);
-}
-#endif
-/* ---------------------------------------------------------------------- */
-int Phreeqc::
-sit(void)
-/* ---------------------------------------------------------------------- */
-{
-  int i, i0, i1;
-  LDBLE param, z0, z1;
-  LDBLE A, AGAMMA, T;
-	/*
-	   LDBLE CONV, XI, XX, OSUM, BIGZ, DI, F, XXX, GAMCLM, 
-	   CSUM, PHIMAC, OSMOT, BMXP, ETHEAP, CMX, BMX, PHI,
-	   BMXPHI, PHIPHI, AW, A, B;
-	 */
-/*
-	LDBLE CONV, XI, XX, OSUM, BIGZ, DI, F, XXX, GAMCLM, CSUM, PHIMAC, OSMOT,
-		B;
-*/
-	LDBLE XI, XX, OSUM, DI, F, OSMOT, B;
-	LDBLE I, TK;
-	/*
-	   C
-	   C     INITIALIZE
-	   C
-	 */
-	//CONV = 1.0 / log(10.0);
+	//CONV = 1.0 / LOG_10;
 	XI = 0.0e0;
 	XX = 0.0e0;
 	OSUM = 0.0e0;
@@ -519,7 +336,7 @@ sit(void)
 			sit_M[i] = 0.0;
 		}
 	}
-	//for (i = 0; i < 3 * count_s; i++)
+	//for (i = 0; i < 3 * (int)s.size(); i++)
 	//{
 	//	sit_IPRSNT[i] = FALSE;
 	//	sit_M[i] = 0.0;
@@ -547,7 +364,7 @@ sit(void)
 		XI = XI + sit_M[i] * spec[i]->z * spec[i]->z;
 		OSUM = OSUM + sit_M[i];
 	}
-	//for (i = 0; i < 2 * count_s + sit_count_anions; i++)
+	//for (i = 0; i < 2 * (int)s.size() + sit_count_anions; i++)
 	//{
 	//	sit_LGAMMA[i] = 0.0;
 	//	if (sit_IPRSNT[i] == TRUE)
@@ -566,7 +383,7 @@ sit(void)
 	   C
 	 */
 	AGAMMA = 3*sit_A0; /* Grenthe p 379 */
-	A = AGAMMA / log(10.0);
+	A = AGAMMA / LOG_10;
 	/*
 	*  F is now for log10 gamma
 	*/
@@ -582,8 +399,6 @@ sit(void)
 	 *  Sums for sit_LGAMMA, and OSMOT
 	 *  epsilons are tabulated for log10 gamma (not ln gamma)
 	 */
-	//for (i = 0; i < count_sit_param; i++)
-	//{
 	for (size_t j = 0; j < param_list.size(); j++)
 	{
 		int i = param_list[j];
@@ -641,7 +456,7 @@ sit(void)
 	//	z0 = spec[i]->z;
 	//	sit_LGAMMA[i] += z0 * z0 * F;
 	//}
-	//for (i = 2 * count_s; i < 2 * count_s + sit_count_anions; i++)
+	//for (i = 2 * (int)s.size(); i < 2 * (int)s.size() + sit_count_anions; i++)
 	//{
 	//	z0 = spec[i]->z;
 	//	sit_LGAMMA[i] += z0 * z0 * F;
@@ -652,7 +467,7 @@ sit(void)
 	   C
 	 */
 	/*COSMOT = 1.0e0 + 2.0e0 * OSMOT / OSUM;*/
-	COSMOT = 1.0e0 + OSMOT*log(10.0) / OSUM;
+	COSMOT = 1.0e0 + OSMOT*LOG_10 / OSUM;
 	/*
 	   C
 	   C     CALCULATE THE ACTIVITY OF WATER
@@ -667,7 +482,7 @@ sit(void)
 		int i = s_list[j];
 		spec[i]->lg_pitzer = sit_LGAMMA[i];
 	}
-//	for (i = 0; i < 2 * count_s + sit_count_anions; i++)
+//	for (i = 0; i < 2 * (int)s.size() + sit_count_anions; i++)
 //	{
 //		if (sit_IPRSNT[i] == FALSE)	continue;
 //		spec[i]->lg_pitzer = sit_LGAMMA[i];
@@ -687,18 +502,17 @@ sit_clean_up(void)
  */
 	int i;
 
-	for (i = 0; i < count_sit_param; i++)
+	for (i = 0; i < (int)sit_params.size(); i++)
 	{
-		sit_params[i] =	(struct pitz_param *) free_check_null(sit_params[i]);
+		delete sit_params[i]; 
 	}
-	count_sit_param = 0;
-	sit_params = (struct pitz_param **) free_check_null(sit_params);
+	sit_params.clear();
 	sit_param_map.clear();
-	sit_LGAMMA = (LDBLE *) free_check_null(sit_LGAMMA);
-	sit_IPRSNT = (int *) free_check_null(sit_IPRSNT);
-	spec = (struct species **) free_check_null(spec);
-	aphi = (struct pitz_param *) free_check_null(aphi);
-	sit_M = (LDBLE *) free_check_null(sit_M);
+	sit_LGAMMA.clear();
+	sit_IPRSNT.clear();
+	spec.clear();
+	//delete aphi; 
+	sit_M.clear(); 
 
 	return OK;
 }
@@ -719,14 +533,14 @@ set_sit(int initial)
  */
 	iterations = -1;
 	solution_ptr = use.Get_solution_ptr();
-	for (i = 0; i < count_s_x; i++)
+	for (i = 0; i < (int)this->s_x.size(); i++)
 	{
 		s_x[i]->lm = LOG_ZERO_MOLALITY;
 		s_x[i]->lg_pitzer = 0.0;
 	}
 	if (initial == TRUE || set_and_run_attempt > 0)
 	{
-		for (i = 0; i < count_s_x; i++)
+		for (i = 0; i < (int)this->s_x.size(); i++)
 		{
 			s_x[i]->lg = 0.0;
 		}
@@ -984,17 +798,18 @@ sit_revise_guesses(void)
 	/*gammas(mu_x); */
 	return (OK);
 }
-
+//#define ORIGINAL
+#ifdef ORIGINAL
 /* ---------------------------------------------------------------------- */
 int Phreeqc::
 jacobian_sit(void)
 /* ---------------------------------------------------------------------- */
 {
-	LDBLE *base;
+	std::vector<double> base;
 	LDBLE d, d1, d2;
 	int i, j;
 Restart:
-	int pz_max_unknowns = max_unknowns;
+	size_t pz_max_unknowns = max_unknowns;
 	//k_temp(tc_x, patm_x);
 	if (full_pitzer == TRUE)
 	{
@@ -1002,18 +817,9 @@ Restart:
 		sit();
 		residuals();
 	}
-	base = (LDBLE *) PHRQ_malloc((size_t) count_unknowns * sizeof(LDBLE));
-	if (base == NULL)
-	{
-		malloc_error();
-		return OK;
-	}
-	for (i = 0; i < count_unknowns; i++)
-	{
-		base[i] = residual[i];
-	}
+	base = residual; // std::vectors
 	d = 0.0001;
-	d1 = d * log(10.0);
+	d1 = d * LOG_10;
 	d2 = 0;
 	for (i = 0; i < count_unknowns; i++)
 	{
@@ -1065,7 +871,8 @@ Restart:
 		case GAS_MOLES:
 			if (gas_in == FALSE)
 				continue;
-			d2 = d * x[i]->moles;
+			d2 = (x[i]->moles > 1 ? 1 : 20);
+			d2 *= d * x[i]->moles;
 			if (d2 < 1e-14)
 				d2 = 1e-14;
 			x[i]->moles += d2;
@@ -1085,7 +892,6 @@ Restart:
 		molalities(TRUE);
 		if (max_unknowns > pz_max_unknowns) 
 		{
-			base = (LDBLE *) free_check_null(base);
 			gammas_sit();
 			jacobian_sums();
 			goto Restart;
@@ -1096,7 +902,7 @@ Restart:
 		residuals();
 		for (j = 0; j < count_unknowns; j++)
 		{
-			array[j * (count_unknowns + 1) + i] =
+			my_array[(size_t)j * (count_unknowns + 1) + (size_t)i] =
 				-(residual[j] - base[j]) / d2;
 		}
 		switch (x[i]->type)
@@ -1115,9 +921,9 @@ Restart:
 			break;
 		case MH:
 			s_eminus->la -= d;
-			if (array[i * (count_unknowns + 1) + i] == 0)
+			if (my_array[(size_t)i * (count_unknowns + 1) + (size_t)i] == 0)
 			{
-				array[i * (count_unknowns + 1) + i] =
+				my_array[(size_t)i * (count_unknowns + 1) + (size_t)i] =
 					exp(s_h2->lm * LOG_10) * 2;
 			}
 			break;
@@ -1145,10 +951,211 @@ Restart:
 		sit();
 	mb_sums();
 	residuals();
-	free_check_null(base);
 	return OK;
 }
-
+#else
+/* ---------------------------------------------------------------------- */
+int Phreeqc::
+jacobian_sit(void)
+/* ---------------------------------------------------------------------- */
+{
+	std::vector<double> base;
+	LDBLE d, d1, d2;
+	int i, j;
+	cxxGasPhase* gas_phase_ptr = use.Get_gas_phase_ptr();
+	std::vector<class phase*> phase_ptrs;
+	std::vector<class phase> base_phases;
+	double base_mass_water_bulk_x = 0, base_moles_h2o = 0;
+	cxxGasPhase base_gas_phase;
+	cxxSurface base_surface;
+Restart:
+	if (use.Get_surface_ptr() != NULL)
+	{
+		base_surface = *use.Get_surface_ptr();
+	}
+	if (use.Get_gas_phase_ptr() != NULL)
+	{
+		cxxGasPhase* gas_phase_ptr = use.Get_gas_phase_ptr();
+		base_gas_phase = *gas_phase_ptr;
+		base_phases.resize(gas_phase_ptr->Get_gas_comps().size());
+		for (size_t i = 0; i < gas_phase_ptr->Get_gas_comps().size(); i++)
+		{
+			const cxxGasComp* gas_comp_ptr = &(gas_phase_ptr->Get_gas_comps()[i]);
+			class phase* phase_ptr = phase_bsearch(gas_comp_ptr->Get_phase_name().c_str(), &j, FALSE);
+			phase_ptrs.push_back(phase_ptr);
+			base_phases[i] = *phase_ptr;
+		}
+	}
+	calculating_deriv = 1;
+	size_t pz_max_unknowns = max_unknowns;
+	//k_temp(tc_x, patm_x);
+	molalities(TRUE);
+	if (full_pitzer == TRUE)
+	{
+		
+		sit();
+	}
+	mb_sums();
+	residuals();
+	base = residual; // std::vectors
+	d = 0.0001;
+	d1 = d * LOG_10;
+	d2 = 0;
+	for (i = 0; i < count_unknowns; i++)
+	{
+		switch (x[i]->type)
+		{
+		case MB:
+		case ALK:
+		case CB:
+		case SOLUTION_PHASE_BOUNDARY:
+		case EXCH:
+		case SURFACE:
+		case SURFACE_CB:
+		case SURFACE_CB1:
+		case SURFACE_CB2:
+			x[i]->master[0]->s->la += d;
+			d2 = d1;
+			break;
+		case AH2O:
+			x[i]->master[0]->s->la += d;
+			d2 = d1;
+			break;
+		case PITZER_GAMMA:
+			if (!full_pitzer)
+				continue;
+			x[i]->s->lg += d;
+			d2 = d;
+			break;
+		case MH2O:
+			mass_water_aq_x *= (1.0 + d);
+			x[i]->master[0]->s->moles = mass_water_aq_x / gfw_water;
+			d2 = log(1.0 + d);
+			break;
+		case MH:
+			s_eminus->la += d;
+			d2 = d1;
+			break;
+			/*
+			if (pitzer_pe == TRUE)
+			{
+				s_eminus->la += d;
+				d2 = d1;
+				break;
+			}
+			else
+			{
+				continue;
+			}
+			*/
+		case GAS_MOLES:
+			if (gas_in == FALSE)
+				continue;
+			d2 = (x[i]->moles > 1 ? 1 : 20);
+			d2 *= d * x[i]->moles;
+			if (d2 < 1e-14)
+				d2 = 1e-14;
+			x[i]->moles += d2;
+			break;
+		case MU:
+			//continue;
+			d2 = d * mu_x;
+			mu_x += d2;
+			//k_temp(tc_x, patm_x);
+			gammas_sit();
+			break;
+		case PP:
+		case SS_MOLES:
+			continue;
+			break;
+		}
+		molalities(TRUE);
+		if (max_unknowns > pz_max_unknowns)
+		{
+			gammas_sit();
+			jacobian_sums();
+			goto Restart;
+		}
+		if (full_pitzer == TRUE)
+			sit();
+		mb_sums();
+		residuals();
+		for (j = 0; j < count_unknowns; j++)
+		{
+			my_array[(size_t)j * (count_unknowns + 1) + (size_t)i] =
+				-(residual[j] - base[j]) / d2;
+		}
+		switch (x[i]->type)
+		{
+		case MB:
+		case ALK:
+		case CB:
+		case SOLUTION_PHASE_BOUNDARY:
+		case EXCH:
+		case SURFACE:
+		case SURFACE_CB:
+		case SURFACE_CB1:
+		case SURFACE_CB2:
+		case AH2O:
+			x[i]->master[0]->s->la -= d;
+			break;
+		case MH:
+			s_eminus->la -= d;
+			if (my_array[(size_t)i * (count_unknowns + 1) + (size_t)i] == 0)
+			{
+				my_array[(size_t)i * (count_unknowns + 1) + (size_t)i] =
+					exp(s_h2->lm * LOG_10) * 2;
+			}
+			break;
+		case PITZER_GAMMA:
+			x[i]->s->lg -= d;
+			break;
+		case MH2O:
+			mass_water_aq_x /= (1 + d);
+			x[i]->master[0]->s->moles = mass_water_aq_x / gfw_water;
+			break;
+		case MU:
+			mu_x -= d2;
+			//k_temp(tc_x, patm_x);
+			gammas_sit();
+			break;
+		case GAS_MOLES:
+			if (gas_in == FALSE)
+				continue;
+			x[i]->moles -= d2;
+			break;
+		}
+		if (use.Get_surface_ptr() != NULL)
+		{
+			*use.Get_surface_ptr() = base_surface;
+		}
+		if (use.Get_gas_phase_ptr() != NULL)
+		{
+			*use.Get_gas_phase_ptr() = base_gas_phase;
+			for (size_t g = 0; g < base_phases.size(); g++)
+			{
+				*phase_ptrs[g] = base_phases[g];
+			}
+		}
+	}
+	molalities(TRUE);
+	if (full_pitzer == TRUE)
+		sit();
+	mb_sums();
+	residuals();
+	//for (i = 0; i < count_unknowns; i++)
+	//{
+	//	//Debugging
+	//	if (fabs(2.0 * (residual[i] - base[i]) / (residual[i] + base[i])) > 1e-2 &&
+	//		fabs(residual[i]) + fabs(base[i]) > 1e-8)
+	//	{
+	//		std::cerr << i << ": " << x[i]->description << "  " << residual[i] << "  " << base[i] << std::endl;
+	//	}
+	//}
+	calculating_deriv = 0;
+	return OK;
+}
+#endif
 /* ---------------------------------------------------------------------- */
 int Phreeqc::
 model_sit(void)
@@ -1227,6 +1234,7 @@ model_sit(void)
 			PhreeqcIWait(this);
 #endif
 			iterations++;
+			overall_iterations++;
 			if (iterations > itmax - 1 && debug_model == FALSE
 				&& pr.logfile == TRUE)
 			{
@@ -1313,7 +1321,8 @@ model_sit(void)
 			{
 				
 				count_basis_change++;
-				count_unknowns -= count_s_x;
+				//count_unknowns -= (int)this->s_x.size();
+				count_unknowns -= sit_aqueous_unknowns;
 				reprep();
 				full_pitzer = false;
 			}
@@ -1441,7 +1450,7 @@ gammas_sit()
 /*
  *   Calculate activity coefficients
  */
-	for (i = 0; i < count_s_x; i++)
+	for (i = 0; i < (int)this->s_x.size(); i++)
 	{
 		switch (s_x[i]->gflag)
 		{
@@ -1460,12 +1469,12 @@ gammas_sit()
  *   Find moles of sites. 
  *   s_x[i]->equiv is stoichiometric coefficient of sites in species
  */
-			for (j = 1; s_x[i]->rxn_x->token[j].s != NULL; j++)
+			for (j = 1; s_x[i]->rxn_x.token[j].s != NULL; j++)
 			{
-				if (s_x[i]->rxn_x->token[j].s->type == SURF)
+				if (s_x[i]->rxn_x.token[j].s->type == SURF)
 				{
 					s_x[i]->alk =
-						s_x[i]->rxn_x->token[j].s->primary->unknown->moles;
+						s_x[i]->rxn_x.token[j].s->primary->unknown->moles;
 					break;
 				}
 			}
@@ -1504,7 +1513,7 @@ gammas_sit()
 
 	if (use.Get_exchange_ptr() != NULL)
 	{
-		for (i = 0; i < count_s_x; i++)
+		for (i = 0; i < (int)this->s_x.size(); i++)
 		{
 			switch (s_x[i]->gflag)
 			{
@@ -1525,12 +1534,12 @@ gammas_sit()
 				 *   z contains valence of cation for exchange species, alk contains cec
 				 */
 				/* !!!!! */
-				for (j = 1; s_x[i]->rxn_x->token[j].s != NULL; j++)
+				for (j = 1; s_x[i]->rxn_x.token[j].s != NULL; j++)
 				{
-					if (s_x[i]->rxn_x->token[j].s->type == EX)
+					if (s_x[i]->rxn_x.token[j].s->type == EX)
 					{
 						s_x[i]->alk =
-							s_x[i]->rxn_x->token[j].s->primary->unknown->
+							s_x[i]->rxn_x.token[j].s->primary->unknown->
 							moles;
 						break;
 					}
@@ -1556,13 +1565,13 @@ gammas_sit()
 				if (use.Get_exchange_ptr()->Get_pitzer_exchange_gammas())
 				{
 					/* Assume equal gamma's of solute and exchangeable species...  */
-					for (j = 1; s_x[i]->rxn_x->token[j].s != NULL; j++)
+					for (j = 1; s_x[i]->rxn_x.token[j].s != NULL; j++)
 					{
-						if (s_x[i]->rxn_x->token[j].s->type == EX)
+						if (s_x[i]->rxn_x.token[j].s->type == EX)
 							continue;
-						coef = s_x[i]->rxn_x->token[j].coef;
-						s_x[i]->lg += coef * s_x[i]->rxn_x->token[j].s->lg;
-						s_x[i]->dg += coef * s_x[i]->rxn_x->token[j].s->dg;
+						coef = s_x[i]->rxn_x.token[j].coef;
+						s_x[i]->lg += coef * s_x[i]->rxn_x.token[j].s->lg;
+						s_x[i]->dg += coef * s_x[i]->rxn_x.token[j].s->dg;
 					}
 				}
 			}
@@ -1572,37 +1581,6 @@ gammas_sit()
 
 	return (OK);
 }
-#ifdef SKIP
-/* ---------------------------------------------------------------------- */
-int Phreeqc::
-PTEMP_SIT(LDBLE TK)
-/* ---------------------------------------------------------------------- */
-{
-/*
-C
-C     SUBROUTINE TO CALUCLATE TEMPERATURE DEPENDENCE OF PITZER PARAMETER
-C
-*/
-	int i;
-	LDBLE TR = 298.15;
-
-	if (fabs(TK - OTEMP) < 0.001 && fabs(patm_x - OPRESS) < 0.1)	return OK; 
-/*
-C     Set DW0
-*/
-	DW0 = rho_0 = calc_rho_0(TK - 273.15, patm_x);
-	VP = patm_x;
-	for (i = 0; i < count_sit_param; i++)
-	{
-		calc_sit_param(sit_params[i], TK, TR);
-	}
-	calc_dielectrics(TK - 273.15, patm_x);
-	sit_A0 = A0;
-	OTEMP = TK;
-	OPRESS = patm_x;
-	return OK;
-}
-#endif
 /* ---------------------------------------------------------------------- */
 int Phreeqc::
 PTEMP_SIT(LDBLE TK)
@@ -1656,12 +1634,12 @@ sit_make_lists(void)
 			max = sit_count_cations;
 			break;
 		case 1:
-			min = count_s;
-			max = count_s + sit_count_neutrals;
+			min = (int)s.size();
+			max = (int)s.size() + sit_count_neutrals;
 			break;
 		case 2:
-			min = 2*count_s;
-			max = 2*count_s + sit_count_anions;
+			min = 2*(int)s.size();
+			max = 2*(int)s.size() + sit_count_anions;
 			break;
 		}
 		for (int i = min; i < max; i++)
@@ -1675,19 +1653,19 @@ sit_make_lists(void)
 					continue;	
 				sit_IPRSNT[i] = TRUE;	
 				s_list.push_back(i);	
-				if (i < count_s)
+				if (i < (int)s.size())
 				{
 					cation_list.push_back(i);
 				}
-				if (i >= count_s && i < 2*count_s)
+				if (i >= (int)s.size() && i < 2*(int)s.size())
 				{
 					neutral_list.push_back(i);
 				}
-				if (i >= 2*count_s)
+				if (i >= 2*(int)s.size())
 				{
 					anion_list.push_back(i);
 				}
-				if (i < count_s || i >= 2*count_s)
+				if (i < (int)s.size() || i >= 2*(int)s.size())
 				{
 					ion_list.push_back(i);
 				}
@@ -1698,11 +1676,11 @@ sit_make_lists(void)
 			}
 		}
 	}
-	for (int i = 0; i < count_sit_param; i++)
+	for (int i = 0; i < (int)sit_params.size(); i++)
 	{
 		int i0 = sit_params[i]->ispec[0];
 		int i1 = sit_params[i]->ispec[1];
 		if (sit_IPRSNT[i0] == FALSE || sit_IPRSNT[i1] == FALSE) continue;
 		param_list.push_back(i);
 	}
-}
\ No newline at end of file
+}
diff --git a/smalldense.cpp b/smalldense.cpp
index 6cfd7c07..53c587a1 100644
--- a/smalldense.cpp
+++ b/smalldense.cpp
@@ -63,6 +63,15 @@
 #include "smalldense.h"
 #include "sundialstypes.h"
 #include "sundialsmath.h"
+
+#if defined(PHREEQCI_GUI)
+#ifdef _DEBUG
+#define new DEBUG_NEW
+#undef THIS_FILE
+static char THIS_FILE[] = __FILE__;
+#endif
+#endif
+
 /* WARNING don`t include any headers below here */
 
 #define ZERO RCONST(0.0)
@@ -83,7 +92,7 @@ denalloc(integertype n)
 	if (a == NULL)
 		return (NULL);
 
-	a[0] = (realtype *) malloc(n * n * sizeof(realtype));
+	a[0] = (realtype *) malloc((size_t)n * (size_t)n * sizeof(realtype));
 	if (a[0] == NULL)
 	{
 		free(a);
@@ -91,7 +100,7 @@ denalloc(integertype n)
 	}
 
 	for (j = 1; j < n; j++)
-		a[j] = a[0] + j * n;
+		a[j] = a[0] + (size_t)j * (size_t)n;
 
 	return (a);
 }
diff --git a/spread.cpp b/spread.cpp
index 8720fd56..77ada3e7 100644
--- a/spread.cpp
+++ b/spread.cpp
@@ -16,6 +16,15 @@ typedef unsigned char boolean;
 #define OPTION_ERROR -3
 #define OPTION_DEFAULT -4
 #define OPT_1 -5
+
+#if defined(PHREEQCI_GUI)
+#ifdef _DEBUG
+#define new DEBUG_NEW
+#undef THIS_FILE
+static char THIS_FILE[] = __FILE__;
+#endif
+#endif
+
 /* ---------------------------------------------------------------------- */
 int Phreeqc::
 read_solution_spread(void)
@@ -34,13 +43,13 @@ read_solution_spread(void)
  *         ERROR   if error occurred reading data
  *
  */
-	struct spread_row *heading, *row_ptr, *units;
+	class spread_row *heading, *row_ptr, *units;
 	int count, strings, numbers;
 	int spread_lines;
-	char *ptr;
-	struct defaults soln_defaults;
+	const char* cptr;
+	class defaults soln_defaults;
 	int return_value, opt;
-	char *next_char;
+	const char* next_char;
 	const char *opt_list[] = {
 		"temp",					/* 0 */
 		"temperature",			/* 1 */
@@ -79,14 +88,16 @@ read_solution_spread(void)
 
 
 	/* fill in soln_defaults.iso */
-	soln_defaults.count_iso = count_iso_defaults;
-	soln_defaults.iso =	(struct iso *) PHRQ_malloc((size_t) soln_defaults.count_iso *
-								   sizeof(struct iso));
-	if (soln_defaults.iso == NULL)
-		malloc_error();
+	soln_defaults.iso.resize(count_iso_defaults);
+
 	/* all iso[i].name is hsave'd, so no conflicts */
-	memcpy(soln_defaults.iso, iso_defaults,
-		   (size_t) soln_defaults.count_iso * sizeof(struct iso));
+	// memcpy(&soln_defaults.iso[0], iso_defaults,
+	// 	   soln_defaults.iso.size() * sizeof(class iso));
+	for (size_t i = 0; i < count_iso_defaults; ++i) {
+		soln_defaults.iso[i].name        = iso_defaults[i].name;
+		soln_defaults.iso[i].value       = iso_defaults[i].value;
+		soln_defaults.iso[i].uncertainty = iso_defaults[i].uncertainty;
+	}
 
 	heading = NULL;
 	units = NULL;
@@ -103,10 +114,10 @@ read_solution_spread(void)
 		if (spread_lines == 0 && opt != OPTION_DEFAULT)
 		{
 			row_ptr = string_to_spread_row(line);
-			ptr = line;
+			cptr = line;
 			count = numbers = strings = 0;
 			int j;
-			while (((j = copy_token(token, &ptr)) != EMPTY))
+			while (((j = copy_token(token, &cptr)) != EMPTY))
 			{
 				count++;
 				if (j == UPPER || j == LOWER)
@@ -117,14 +128,16 @@ read_solution_spread(void)
 			/*
 			 * Is 2nd token all number
 			 */
-			ptr = line;
-			copy_token(token, &ptr);
-			j = copy_token(token, &ptr);
+			cptr = line;
+			copy_token(token, &cptr);
+			j = copy_token(token, &cptr);
 			bool num = false;
 			if (j == DIGIT)
 			{
-				strtod(token.c_str(), &ptr);
-				int j1 = copy_token(token1, &ptr);
+				char* ptr;
+				(void)strtod(token.c_str(), &ptr);
+				cptr = ptr;
+				int j1 = copy_token(token1, &cptr);
 				if (j1 != EMPTY)
 				{
 					num = FALSE;
@@ -134,15 +147,14 @@ read_solution_spread(void)
 					num = TRUE;
 				}
 			}
-
 			/*
 			 *   Starts with hyphen
 			 */
-			ptr = line;
-			copy_token(token, &ptr);
+			cptr = line;
+			copy_token(token, &cptr);
 			if (token[0] == '-')
 			{
-				opt = opt;
+				/* opt = opt; */
 			}
 			else
 			{
@@ -155,7 +167,7 @@ read_solution_spread(void)
 				case 10:		/* water */
 					if ((count == 2 || count == 3) && num == TRUE)
 					{
-						opt = opt;
+						/* opt = opt; */
 					}
 					else
 					{
@@ -167,7 +179,7 @@ read_solution_spread(void)
 					if ((count == 2 || count == 3 || count == 4)
 						&& num == TRUE)
 					{
-						opt = opt;
+						/* opt = opt; */
 					}
 					else
 					{
@@ -179,7 +191,7 @@ read_solution_spread(void)
 				case 8:		/* unit */
 					if (count == 2)
 					{
-						opt = opt;
+						/* opt = opt; */
 					}
 					else
 					{
@@ -193,7 +205,7 @@ read_solution_spread(void)
 					}
 					else
 					{
-						opt = opt;
+						/* opt = opt; */
 					}
 					break;
 				case 11:		/* isotope_uncertainty */
@@ -205,12 +217,12 @@ read_solution_spread(void)
 					}
 					else
 					{
-						opt = opt;
+						/* opt = opt; */
 					}
 					break;
 				case 14: /* pressure */
 				case 15: /* press */
-					sscanf(next_char, SCANFORMAT, &(soln_defaults.pressure));
+					(void)sscanf(next_char, SCANFORMAT, &(soln_defaults.pressure));
 					break;
 				}
 			}
@@ -269,7 +281,7 @@ read_solution_spread(void)
 			break;
 		case 0:				/* temperature */
 		case 1:
-			sscanf(next_char, SCANFORMAT, &(soln_defaults.temp));
+			(void)sscanf(next_char, SCANFORMAT, &(soln_defaults.temp));
 			break;
 		case 2:				/* density */
 		case 3:
@@ -331,7 +343,7 @@ read_solution_spread(void)
 			break;
 		case 6:				/* ph */
 			copy_token(token, &next_char);
-			sscanf(token.c_str(), SCANFORMAT, &(soln_defaults.ph));
+			(void)sscanf(token.c_str(), SCANFORMAT, &(soln_defaults.ph));
 			if (copy_token(token, &next_char) != EMPTY)
 			{
 				warning_msg
@@ -340,7 +352,7 @@ read_solution_spread(void)
 			break;
 		case 7:				/* pe */
 			copy_token(token, &next_char);
-			sscanf(token.c_str(), SCANFORMAT, &(soln_defaults.pe));
+			(void)sscanf(token.c_str(), SCANFORMAT, &(soln_defaults.pe));
 			if (copy_token(token, &next_char) != EMPTY)
 			{
 				warning_msg
@@ -367,32 +379,20 @@ read_solution_spread(void)
 					error_msg(error_string, PHRQ_io::OT_CONTINUE);
 					continue;
 				}
-				int i;
-				for (i = 0; i < soln_defaults.count_iso; i++)
+				size_t i;
+				for (i = 0; i < soln_defaults.iso.size(); i++)
 				{
 					if (strcmp(token.c_str(), soln_defaults.iso[i].name) == 0)
 					{
 						break;
 					}
 				}
-				if (i == soln_defaults.count_iso)
+				if (i == soln_defaults.iso.size())
 				{
-					soln_defaults.iso =
-						(struct iso *) PHRQ_realloc(soln_defaults.iso,
-						(size_t) (i +
-						1) *
-						sizeof(struct iso));
-					if (soln_defaults.iso == NULL)
-					{
-						malloc_error();
-					}
-					else
-					{
-						soln_defaults.iso[i].name = string_hsave(token.c_str());
-						soln_defaults.iso[i].value = NAN;
-						soln_defaults.iso[i].uncertainty = NAN;
-						soln_defaults.count_iso++;
-					}
+					soln_defaults.iso.resize((size_t)i + 1);
+					soln_defaults.iso[i].name = string_hsave(token.c_str());
+					soln_defaults.iso[i].value = NAN;
+					soln_defaults.iso[i].uncertainty = NAN;
 				}
 
 				/* read and store isotope ratio uncertainty */
@@ -409,7 +409,7 @@ read_solution_spread(void)
 					}
 					else
 					{
-						sscanf(token.c_str(), SCANFORMAT,
+						(void)sscanf(token.c_str(), SCANFORMAT,
 							&(soln_defaults.iso[i].uncertainty));
 					}
 				}
@@ -431,7 +431,7 @@ read_solution_spread(void)
 				}
 				else
 				{
-					sscanf(token.c_str(), SCANFORMAT, &(soln_defaults.water));
+					(void)sscanf(token.c_str(), SCANFORMAT, &(soln_defaults.water));
 				}
 			}
 			break;
@@ -453,32 +453,20 @@ read_solution_spread(void)
 					error_msg(error_string, PHRQ_io::OT_CONTINUE);
 					continue;
 				}
-				int i;
-				for (i = 0; i < soln_defaults.count_iso; i++)
+				size_t i;
+				for (i = 0; i < soln_defaults.iso.size(); i++)
 				{
 					if (strcmp(token.c_str(), soln_defaults.iso[i].name) == 0)
 					{
 						break;
 					}
 				}
-				if (i == soln_defaults.count_iso)
+				if (i == soln_defaults.iso.size())
 				{
-					soln_defaults.iso =
-						(struct iso *) PHRQ_realloc(soln_defaults.iso,
-						(size_t) (i +
-						1) *
-						sizeof(struct iso));
-					if (soln_defaults.iso == NULL)
-					{
-						malloc_error();
-					}
-					else
-					{
-						soln_defaults.iso[i].name = string_hsave(token.c_str());
-						soln_defaults.iso[i].value = NAN;
-						soln_defaults.iso[i].uncertainty = NAN;
-						soln_defaults.count_iso++;
-					}
+					soln_defaults.iso.resize(i + 1);
+					soln_defaults.iso[i].name = string_hsave(token.c_str());
+					soln_defaults.iso[i].value = NAN;
+					soln_defaults.iso[i].uncertainty = NAN;
 				}
 				/* read and store isotope ratio */
 				if (copy_token(token, &next_char) != DIGIT)
@@ -489,7 +477,7 @@ read_solution_spread(void)
 					error_msg(error_string, CONTINUE);
 					break;
 				}
-				sscanf(token.c_str(), SCANFORMAT, &(soln_defaults.iso[i].value));
+				(void)sscanf(token.c_str(), SCANFORMAT, &(soln_defaults.iso[i].value));
 				/* read and store isotope ratio uncertainty */
 				int j;
 				if ((j = copy_token(token, &next_char)) != EMPTY)
@@ -504,14 +492,14 @@ read_solution_spread(void)
 					}
 					else
 					{
-						sscanf(token.c_str(), SCANFORMAT,
+						(void)sscanf(token.c_str(), SCANFORMAT,
 							&(soln_defaults.iso[i].uncertainty));
 					}
 				}
 			}
 			break;
 		case 14: /* pressure */
-			sscanf(next_char, SCANFORMAT, &(soln_defaults.pressure));
+			(void)sscanf(next_char, SCANFORMAT, &(soln_defaults.pressure));
 			break;
 		case 100:				/* read headings */
 			heading = string_to_spread_row(line);
@@ -519,8 +507,8 @@ read_solution_spread(void)
 				int i;
 				for (i = 0; i < heading->count; i++)
 				{
-					while (replace(" ", "", heading->char_vector[i]) == TRUE);
-					while (replace(",", "_", heading->char_vector[i]) == TRUE);
+					while (replace(" ", "", heading->str_vector[i]) == TRUE);
+					while (replace(",", "_", heading->str_vector[i]) == TRUE);
 				}
 			}
 			break;
@@ -539,18 +527,18 @@ read_solution_spread(void)
 		assert(g_spread_sheet.units == NULL);
 		g_spread_sheet.units = copy_row(units);
 	}
-	copy_defaults(&g_spread_sheet.defaults, &soln_defaults);
+	g_spread_sheet.defaults = soln_defaults;
 #endif
 	spread_row_free(heading);
 	spread_row_free(units);
 
-	soln_defaults.iso = (struct iso *) free_check_null(soln_defaults.iso);
+	soln_defaults.iso.clear();
 	return (return_value);
 }
 /* ---------------------------------------------------------------------- */
 int Phreeqc::
-spread_row_to_solution(struct spread_row *heading, struct spread_row *units,
-					   struct spread_row *data, struct defaults defaults)
+spread_row_to_solution(class spread_row *heading, class spread_row *units,
+					   class spread_row *data, class defaults defaults)
 /* ---------------------------------------------------------------------- */
 {
 	Keywords::KEYWORDS next_keyword_save;
@@ -560,7 +548,7 @@ spread_row_to_solution(struct spread_row *heading, struct spread_row *units,
 	CParser parser(this->phrq_io);
 
 	int return_value, opt;
-	char *next_char;
+	const char* next_char;
 	const char *opt_list[] = {
 		"temp",					/* 0 */
 		"temperature",			/* 1 */
@@ -590,7 +578,7 @@ spread_row_to_solution(struct spread_row *heading, struct spread_row *units,
 		int i; 
 		for (i = 0; i < heading->count; i++)
 		{
-			if (strcmp_nocase(heading->char_vector[i], "number") == 0)
+			if (strcmp_nocase(heading->str_vector[i].c_str(), "number") == 0)
 			{
 				break;
 			}
@@ -605,13 +593,13 @@ spread_row_to_solution(struct spread_row *heading, struct spread_row *units,
 			input_error++;
 			error_string = sformatf(
 				"Expected solution number or number range in 'number' column, found:  %s.",
-				data->char_vector[i]);
+				data->str_vector[i].c_str());
 			error_msg(error_string, CONTINUE);
 		}
 		else
 		{
 			string = "solution_s ";
-			string.append( data->char_vector[i] );
+			string.append(data->str_vector[i]);
 			next_keyword_save = next_keyword;
 			next_keyword = Keywords::KEY_SOLUTION_SPREAD;
 			cxxNumKeyword nk;
@@ -655,7 +643,7 @@ spread_row_to_solution(struct spread_row *heading, struct spread_row *units,
 	initial_data_ptr->Set_units(defaults.units);
 	initial_data_ptr->Set_default_pe(defaults.redox);
 	{
-		cxxChemRxn temp_chem_reaction;
+		CReaction temp_chem_reaction;
 		initial_data_ptr->Get_pe_reactions()[defaults.redox] = temp_chem_reaction;
 	}
 /*
@@ -664,13 +652,13 @@ spread_row_to_solution(struct spread_row *heading, struct spread_row *units,
 	return_value = UNKNOWN;
 	for (int i = 0; i < heading->count; i++)
 	{
-		if (strcmp_nocase(heading->char_vector[i], "number") == 0)
+		if (strcmp_nocase(heading->str_vector[i].c_str(), "number") == 0)
 			continue;
-		if (strcmp_nocase(heading->char_vector[i], "uncertainty") == 0)
+		if (strcmp_nocase(heading->str_vector[i].c_str(), "uncertainty") == 0)
 			continue;
-		if (strcmp_nocase(heading->char_vector[i], "uncertainties") == 0)
+		if (strcmp_nocase(heading->str_vector[i].c_str(), "uncertainties") == 0)
 			continue;
-		if (strcmp_nocase(heading->char_vector[i], "isotope_uncertainty") ==
+		if (strcmp_nocase(heading->str_vector[i].c_str(), "isotope_uncertainty") ==
 			0)
 			continue;
 		/*
@@ -678,14 +666,14 @@ spread_row_to_solution(struct spread_row *heading, struct spread_row *units,
 		 */
 		if (heading->type_vector[i] == EMPTY)
 			continue;
-		string = heading->char_vector[i];
+		string = heading->str_vector[i];
 		string.append(" ");
 		/*
 		 *  Copy in concentration data
 		 */
 		if (i >= data->count || data->type_vector[i] == EMPTY)
 			continue;
-		string.append(data->char_vector[i]); 
+		string.append(data->str_vector[i]);
 		string.append(" ");
 		/*
 		 *  Copy in concentration data
@@ -693,7 +681,7 @@ spread_row_to_solution(struct spread_row *heading, struct spread_row *units,
 		if (units != NULL && i < units->count
 			&& units->type_vector[i] != EMPTY)
 		{
-			string.append(units->char_vector[i]);
+			string.append(units->str_vector[i]);
 		}
 /*
  *   Parse string just like read_solution input 
@@ -720,14 +708,14 @@ spread_row_to_solution(struct spread_row *heading, struct spread_row *units,
 			break;
 		case 0:				/* temperature */
 		case 1:
-			sscanf(next_char, SCANFORMAT, &dummy);
+			(void)sscanf(next_char, SCANFORMAT, &dummy);
 			temp_solution.Set_tc(dummy);
 			break;
 		case 2:				/* density */
 		case 3:
 			{
 				int j = copy_token(token, &next_char);
-				sscanf(token.c_str(), SCANFORMAT, &dummy);
+				(void)sscanf(token.c_str(), SCANFORMAT, &dummy);
 				temp_solution.Set_density(dummy);
 				j = copy_token(token, &next_char);
 				if (j != EMPTY)
@@ -767,7 +755,7 @@ spread_row_to_solution(struct spread_row *heading, struct spread_row *units,
 			{
 				const char * pe_str = string_hsave(token.c_str());
 				initial_data_ptr->Set_default_pe(pe_str);
-				cxxChemRxn temp_chem_reaction;
+				CReaction temp_chem_reaction;
 				initial_data_ptr->Get_pe_reactions()[token] = temp_chem_reaction;
 			}
 			else
@@ -831,7 +819,7 @@ spread_row_to_solution(struct spread_row *heading, struct spread_row *units,
 					error_msg(error_string, PHRQ_io::OT_CONTINUE);
 					error_string = sformatf( "\t%s\t%s\n", "line_save:   ", line_save);
 					error_msg(error_string, PHRQ_io::OT_CONTINUE);
-//struct spread_row
+//class spread_row
 //{
 //	int count;
 //	int empty, string, number;
@@ -845,7 +833,7 @@ spread_row_to_solution(struct spread_row *heading, struct spread_row *units,
 					{
 						for (int ii = 0; ii < heading->count; ii++)
 						{
-							error_string = sformatf("%d\t%s\n",ii,heading->char_vector[ii]);
+							error_string = sformatf("%d\t%s\n",ii,heading->str_vector[ii].c_str());
 							error_msg(error_string, PHRQ_io::OT_CONTINUE);
 						}
 					}
@@ -860,7 +848,7 @@ spread_row_to_solution(struct spread_row *heading, struct spread_row *units,
 					{
 						for (int ii = 0; ii < data->count; ii++)
 						{
-							error_string = sformatf("%d\t%s\t%d\n",ii,data->char_vector[ii],data->type_vector[ii]);
+							error_string = sformatf("%d\t%s\t%d\n",ii,data->str_vector[ii].c_str(),data->type_vector[ii]);
 							error_msg(error_string, PHRQ_io::OT_CONTINUE);
 						}
 					}
@@ -874,7 +862,7 @@ spread_row_to_solution(struct spread_row *heading, struct spread_row *units,
 					{
 						for (int ii = 0; ii < units->count; ii++)
 						{
-							error_string = sformatf("%d\t%s\n",ii,units->char_vector[ii]);
+							error_string = sformatf("%d\t%s\n",ii,units->str_vector[ii].c_str());
 							error_msg(error_string, PHRQ_io::OT_CONTINUE);
 						}
 					}
@@ -890,10 +878,10 @@ spread_row_to_solution(struct spread_row *heading, struct spread_row *units,
 				/* read and save element name */
 				{
 					char *temp_iso_name = string_duplicate(token.c_str());
-					char *ptr1 = temp_iso_name;
-					get_num(&ptr1, &dummy);
+					const char* cptr1 = temp_iso_name;
+					get_num(&cptr1, &dummy);
 					temp_isotope.Set_isotope_number(dummy);
-					if (ptr1[0] == '\0' || isupper((int) ptr1[0]) == FALSE)
+					if (cptr1[0] == '\0' || isupper((int)cptr1[0]) == FALSE)
 					{
 						error_msg("Expecting element name.", PHRQ_io::OT_CONTINUE);
 						error_msg(line_save, PHRQ_io::OT_CONTINUE);
@@ -902,7 +890,7 @@ spread_row_to_solution(struct spread_row *heading, struct spread_row *units,
 						char_string = (char*)free_check_null(char_string);
 						return (CParser::PARSER_ERROR);
 					}
-					temp_isotope.Set_elt_name(ptr1);
+					temp_isotope.Set_elt_name(cptr1);
 					temp_iso_name = (char*)free_check_null(temp_iso_name);
 				}
 				/* read and store isotope ratio */
@@ -915,7 +903,7 @@ spread_row_to_solution(struct spread_row *heading, struct spread_row *units,
 					free_check_null(char_string);
 					continue;
 				}
-				sscanf(token.c_str(), SCANFORMAT, &dummy);
+				(void)sscanf(token.c_str(), SCANFORMAT, &dummy);
 				temp_isotope.Set_ratio(dummy);
 				temp_isotope.Set_ratio_uncertainty(NAN);
 
@@ -932,7 +920,7 @@ spread_row_to_solution(struct spread_row *heading, struct spread_row *units,
 						free_check_null(char_string);
 						continue;
 					}
-					sscanf(token.c_str(), SCANFORMAT, &dummy);
+					(void)sscanf(token.c_str(), SCANFORMAT, &dummy);
 					temp_isotope.Set_ratio_uncertainty(dummy);
 				}
 				temp_solution.Get_isotopes()[temp_isotope.Get_isotope_name()] = temp_isotope;
@@ -940,8 +928,6 @@ spread_row_to_solution(struct spread_row *heading, struct spread_row *units,
 			break;
 		case 10:				/* water */
 			{
-				//next_char = char_string;
-				//int j = copy_token(token, &next_char); // read identifier "water"
 				int j = copy_token(token, &next_char);
 				if (j == EMPTY)
 				{
@@ -956,7 +942,7 @@ spread_row_to_solution(struct spread_row *heading, struct spread_row *units,
 				}
 				else
 				{
-					sscanf(token.c_str(), SCANFORMAT, &dummy);
+					(void)sscanf(token.c_str(), SCANFORMAT, &dummy);
 					temp_solution.Set_mass_water(dummy);
 				}
 			}
@@ -1007,7 +993,7 @@ spread_row_to_solution(struct spread_row *heading, struct spread_row *units,
 				initial_data_ptr->Get_comps()[temp_comp.Get_description()] = temp_comp;
 				if (temp_comp.Get_pe_reaction().size() > 0)
 				{
-					cxxChemRxn temp_chem_reaction;
+					CReaction temp_chem_reaction;
 					initial_data_ptr->Get_pe_reactions()[temp_comp.Get_pe_reaction()] = temp_chem_reaction;
 				}
 			}
@@ -1060,206 +1046,93 @@ spread_row_to_solution(struct spread_row *heading, struct spread_row *units,
 	return (return_value);
 }
 /* ---------------------------------------------------------------------- */
-struct spread_row * Phreeqc::
+class spread_row * Phreeqc::
 string_to_spread_row(char *string)
 /* ---------------------------------------------------------------------- */
 {
-	int j, l;
-	/* possible memory error if length of line is smaller than previous line */
-	char *token;
-	char *ptr;
-	struct spread_row *spread_row_ptr = NULL;
+	int j;
+	std::string token;
+	const char* cptr;
 /*
  *   Allocate space
  */
-	token = (char *) PHRQ_malloc(strlen(line) + 1);
-	if (token == NULL)
-	{
-		malloc_error();
-		return spread_row_ptr;
-	}
-	spread_row_ptr =
-		(struct spread_row *) PHRQ_malloc((size_t) sizeof(struct spread_row));
+	class spread_row* spread_row_ptr = new class spread_row;
 	if (spread_row_ptr == NULL)
 	{
 		malloc_error();
 		return spread_row_ptr;
 	}
-	spread_row_ptr->char_vector =
-		(char **) PHRQ_malloc((size_t) spread_length * sizeof(char *));
-	if (spread_row_ptr->char_vector == NULL)
-	{
-		malloc_error();
-		return spread_row_ptr;
-	}
-	spread_row_ptr->d_vector =
-		(LDBLE *) PHRQ_malloc((size_t) spread_length * sizeof(LDBLE));
-	if (spread_row_ptr->d_vector == NULL)
-	{
-		malloc_error();
-		return spread_row_ptr;
-	}
-	spread_row_ptr->type_vector =
-		(int *) PHRQ_malloc((size_t) spread_length * sizeof(int));
-	if (spread_row_ptr->type_vector == NULL)
-	{
-		malloc_error();
-		return spread_row_ptr;
-	}
 	spread_row_ptr->count = 0;
 	spread_row_ptr->empty = 0;
 	spread_row_ptr->string = 0;
 	spread_row_ptr->number = 0;
-	ptr = string;
+	cptr = string;
 /*
  *   Split by tabs, reallocate space
  */
 	for (;;)
 	{
-		if (spread_row_ptr->count + 1 > spread_length)
-		{
-			spread_length *= 2;
-
-			spread_row_ptr->char_vector =
-				(char **) PHRQ_realloc(spread_row_ptr->char_vector,
-									   (size_t) spread_length * sizeof(char *));
-			if (spread_row_ptr->char_vector == NULL)
-			{
-				malloc_error();
-				return spread_row_ptr;
-			}
-
-			spread_row_ptr->d_vector =
-				(LDBLE *) PHRQ_realloc(spread_row_ptr->d_vector,
-									   (size_t) spread_length * sizeof(LDBLE));
-			if (spread_row_ptr->d_vector == NULL)
-			{
-				malloc_error();
-				return spread_row_ptr;
-			}
-
-			spread_row_ptr->type_vector =
-				(int *) PHRQ_realloc(spread_row_ptr->type_vector,
-									 (size_t) spread_length * sizeof(int));
-			if (spread_row_ptr->type_vector == NULL)
-			{
-				malloc_error();
-				return spread_row_ptr;
-			}
-		}
-		j = copy_token_tab(token, &ptr, &l);
+		j = copy_token_tab(token, &cptr);
 		if (j == EOL)
 			break;
-		spread_row_ptr->char_vector[spread_row_ptr->count] =
-			string_duplicate(token);
-		spread_row_ptr->d_vector[spread_row_ptr->count] = NAN;
-		if (j == EMPTY || l == 0)
+		spread_row_ptr->str_vector.push_back(token);
+		if (j == EMPTY || token.size() == 0)
 		{
 			spread_row_ptr->empty++;
-			spread_row_ptr->type_vector[spread_row_ptr->count] = EMPTY;
+			spread_row_ptr->type_vector.push_back(EMPTY);
 		}
 		else if (j == UPPER || j == LOWER)
 		{
 			spread_row_ptr->string++;
-			spread_row_ptr->type_vector[spread_row_ptr->count] = STRING;
+			spread_row_ptr->type_vector.push_back(STRING);
 		}
 		else if (j == DIGIT)
 		{
 			spread_row_ptr->number++;
-			spread_row_ptr->d_vector[spread_row_ptr->count] =
-				strtod(token, NULL);
-			spread_row_ptr->type_vector[spread_row_ptr->count] = NUMBER;
+			spread_row_ptr->type_vector.push_back(NUMBER);
 		}
 		else
 		{
 			input_error++;
 			error_msg("Unknown input in string_to_spread_row keyword.", CONTINUE);
-			error_string = sformatf("\tcopy_token j: %d, token: %s\n", j, token);
+			error_string = sformatf("\tcopy_token j: %d, token: %s\n", j, token.c_str());
 			error_msg(error_string, CONTINUE);
 			error_msg(line_save, CONTINUE);
 		}
 		spread_row_ptr->count++;
 	}
-/*
- *   Clean up and return
- */
-	if (spread_row_ptr->count == 0)
-	{
-		spread_row_ptr->char_vector =
-			(char **) free_check_null(spread_row_ptr->char_vector);
-		spread_row_ptr->d_vector =
-			(LDBLE *) free_check_null(spread_row_ptr->d_vector);
-		spread_row_ptr->type_vector =
-			(int *) free_check_null(spread_row_ptr->type_vector);
-	}
-	else
-	{
-/*  Do not realloc to smaller size, memory error */
-/*
-    spread_row_ptr->char_vector =
-      (char **) PHRQ_realloc (spread_row_ptr->char_vector,
-			      (size_t) spread_row_ptr->count *
-			      sizeof (char *));
-    if (spread_row_ptr->char_vector == NULL)
-      malloc_error ();
-    spread_row_ptr->d_vector =
-      (LDBLE *) PHRQ_realloc (spread_row_ptr->d_vector,
-			      (size_t) spread_row_ptr->count *
-			      sizeof (LDBLE));
-    if (spread_row_ptr->d_vector == NULL)
-      malloc_error ();
-    spread_row_ptr->type_vector =
-      (int *) PHRQ_realloc (spread_row_ptr->type_vector,
-			    (size_t) spread_row_ptr->count * sizeof (int));
-    if (spread_row_ptr->type_vector == NULL)
-      malloc_error ();
-*/
-	}
-	token = (char *) free_check_null(token);
+	assert(spread_row_ptr->count == spread_row_ptr->str_vector.size());
+	assert(spread_row_ptr->count == spread_row_ptr->type_vector.size());
+	assert(spread_row_ptr->count == spread_row_ptr->empty + spread_row_ptr->string + spread_row_ptr->number);
 	return (spread_row_ptr);
 }
 
 /* ---------------------------------------------------------------------- */
 int Phreeqc::
-spread_row_free(struct spread_row *spread_row_ptr)
+spread_row_free(class spread_row *spread_row_ptr)
 /* ---------------------------------------------------------------------- */
 {
-	int i;
-
 	if (spread_row_ptr == NULL)
 		return (OK);
-	for (i = 0; i < spread_row_ptr->count; i++)
-	{
-		spread_row_ptr->char_vector[i] =
-			(char *) free_check_null(spread_row_ptr->char_vector[i]);
-	}
-
-	spread_row_ptr->char_vector =
-		(char **) free_check_null(spread_row_ptr->char_vector);
-	spread_row_ptr->d_vector =
-		(LDBLE *) free_check_null(spread_row_ptr->d_vector);
-	spread_row_ptr->type_vector =
-		(int *) free_check_null(spread_row_ptr->type_vector);
-	spread_row_ptr = (struct spread_row *) free_check_null(spread_row_ptr);
+	spread_row_ptr->str_vector.clear();
+	spread_row_ptr->type_vector.clear();
+	delete spread_row_ptr;
 	return (OK);
 }
 
 /* ---------------------------------------------------------------------- */
 int Phreeqc::
-copy_token_tab(char *token_ptr, char **ptr, int *length)
+copy_token_tab(std::string& token, const char **cptr)
 /* ---------------------------------------------------------------------- */
 {
 /*
- *   Copies from **ptr to *token_ptr until first tab is encountered.
+ *   Copies from **cptr to *token until first tab is encountered.
  *
  *   Arguments:
- *      *token_ptr  output, place to store token
- *
- *     **ptr        input, character string to read token from
- *                  output, next position after token
- *
- *       length     output, length of token
+ *      *token       output, place to store token
  *
+ *     **cptr        input, character string to read token from
+ *                   output, next position after token
  *   Returns:
  *      UPPER,
  *      LOWER,
@@ -1268,13 +1141,14 @@ copy_token_tab(char *token_ptr, char **ptr, int *length)
  *      EOL,
  *      UNKNOWN.
  */
-	int i, j, return_value;
+	int i, return_value;
 	char c;
 /*
  *   Strip leading spaces
  */
-	while ((c = **ptr) == ' ')
-		(*ptr)++;
+	token.clear();
+	while ((c = **cptr) == ' ')
+		(*cptr)++;
 /*
  *   Check what we have
  */
@@ -1309,10 +1183,10 @@ copy_token_tab(char *token_ptr, char **ptr, int *length)
 	i = 0;
 	for (;;)
 	{
-		c = **ptr;
+		c = **cptr;
 		if (c == '\t')
 		{
-			(*ptr)++;
+			(*cptr)++;
 			break;
 		}
 		else if (c == '\0')
@@ -1321,32 +1195,17 @@ copy_token_tab(char *token_ptr, char **ptr, int *length)
 		}
 		else
 		{
-			token_ptr[i] = c;
-			(*ptr)++;
+			token.push_back(c);
+			(*cptr)++;
 			i++;
 		}
 	}
-	token_ptr[i] = '\0';
-	*length = i;
-/*
- *   Strip trailing spaces
- */
-	for (j = i - 1; j >= 0; j--)
-	{
-		if (j != ' ')
-			break;
-	}
-	if (j != i - 1)
-	{
-		token_ptr[j + 1] = '\0';
-		*length = j + 1;
-	}
 	return (return_value);
 }
 
 /* ---------------------------------------------------------------------- */
  int Phreeqc::
-get_option_string(const char **opt_list, int count_opt_list, char **next_char)
+get_option_string(const char **opt_list, int count_opt_list, const char **next_char)
 /* ---------------------------------------------------------------------- */
 {
 /*
@@ -1354,7 +1213,7 @@ get_option_string(const char **opt_list, int count_opt_list, char **next_char)
  */
 	int j;
 	int opt_l, opt;
-	char *opt_ptr;
+	const char *opt_ptr;
 	char option[MAX_LENGTH];
 
 	opt_ptr = *next_char;
@@ -1393,7 +1252,7 @@ get_option_string(const char **opt_list, int count_opt_list, char **next_char)
 	return (j);
 }
 
-#ifdef PHREEQCI_GUI
+#if defined(PHREEQCI_GUI)
 /* ---------------------------------------------------------------------- */
 void Phreeqc::
 free_spread(void)
@@ -1402,124 +1261,36 @@ free_spread(void)
 	int i;
 	spread_row_free(g_spread_sheet.heading);
 	spread_row_free(g_spread_sheet.units);
-	for (i = 0; i < g_spread_sheet.count_rows; i++)
+	for (i = 0; i < g_spread_sheet.rows.size(); ++i)
 	{
 		spread_row_free(g_spread_sheet.rows[i]);
 	}
-	g_spread_sheet.rows = (spread_row**)free_check_null(g_spread_sheet.rows);
+	g_spread_sheet.rows.clear();
+	g_spread_sheet.defaults.iso.clear();
+	g_spread_sheet.defaults.redox = NULL;
+	g_spread_sheet.defaults.units = NULL;
 
-	for (i = 0; i < g_spread_sheet.defaults.count_iso; i++)
-	{
-		g_spread_sheet.defaults.iso[i].name =
-			(const char *)free_check_null((void*)g_spread_sheet.defaults.iso[i].name);
-	}
-	g_spread_sheet.defaults.iso =
-		(struct iso*)free_check_null(g_spread_sheet.defaults.iso);
-
-	g_spread_sheet.defaults.redox =
-		(const char *)free_check_null((void*)g_spread_sheet.defaults.redox);
-	g_spread_sheet.defaults.units =
-		(const char *)free_check_null((void*)g_spread_sheet.defaults.units);
-
-	g_spread_sheet.heading = 0;
-	g_spread_sheet.units = 0;
-	g_spread_sheet.count_rows = 0;
-	g_spread_sheet.defaults.count_iso = 0;
+	g_spread_sheet.heading = NULL;
+	g_spread_sheet.units   = NULL;
+	g_spread_sheet.defaults.iso.clear();
 }
 
 /* ---------------------------------------------------------------------- */
 void Phreeqc::
-add_row(struct spread_row *spread_row_ptr)
+add_row(class spread_row *spread_row_ptr)
 /* ---------------------------------------------------------------------- */
 {
-	g_spread_sheet.rows =
-		(struct spread_row **) PHRQ_realloc(g_spread_sheet.rows,
-											sizeof(struct spread_row *) *
-											(g_spread_sheet.count_rows + 1));
-	if (g_spread_sheet.rows == NULL)
-	{
-		malloc_error();
-	}
-	else
-	{
-		g_spread_sheet.rows[g_spread_sheet.count_rows++] =
-			copy_row(spread_row_ptr);
-	}
+	g_spread_sheet.rows.push_back(copy_row(spread_row_ptr));
 }
 
 /* ---------------------------------------------------------------------- */
-struct spread_row * Phreeqc::
-copy_row(struct spread_row *spread_row_ptr)
+class spread_row * Phreeqc::
+copy_row(class spread_row *spread_row_ptr)
 /* ---------------------------------------------------------------------- */
 {
-	int i;
-	struct spread_row *new_spread_row_ptr;
-/*
- *   Allocate space
- */
-	new_spread_row_ptr =
-		(struct spread_row *) PHRQ_malloc((size_t) sizeof(struct spread_row));
-	if (new_spread_row_ptr == NULL)
+	spread_row *copy = new spread_row(*spread_row_ptr);
+	if (copy == NULL)
 		malloc_error();
-	new_spread_row_ptr->char_vector =
-		(char **) PHRQ_malloc((size_t) spread_row_ptr->count *
-							  sizeof(char *));
-	if (new_spread_row_ptr->char_vector == NULL)
-		malloc_error();
-	new_spread_row_ptr->d_vector =
-		(LDBLE *) PHRQ_malloc((size_t) spread_row_ptr->count * sizeof(LDBLE));
-	if (new_spread_row_ptr->d_vector == NULL)
-		malloc_error();
-	new_spread_row_ptr->type_vector =
-		(int *) PHRQ_malloc((size_t) spread_row_ptr->count * sizeof(int));
-	if (new_spread_row_ptr->type_vector == NULL)
-		malloc_error();
-
-	for (i = 0; i < spread_row_ptr->count; i++)
-	{
-		new_spread_row_ptr->char_vector[i] =
-			string_duplicate(spread_row_ptr->char_vector[i]);
-		new_spread_row_ptr->d_vector[i] = spread_row_ptr->d_vector[i];
-		new_spread_row_ptr->type_vector[i] = spread_row_ptr->type_vector[i];
-	}
-	new_spread_row_ptr->count = spread_row_ptr->count;
-	new_spread_row_ptr->empty = spread_row_ptr->empty;
-	new_spread_row_ptr->number = spread_row_ptr->number;
-	new_spread_row_ptr->string = spread_row_ptr->string;
-
-	return new_spread_row_ptr;
+	return copy;
 }
-
-/* ---------------------------------------------------------------------- */
-void Phreeqc::
-copy_defaults(struct defaults *dest_ptr, struct defaults *src_ptr)
-/* ---------------------------------------------------------------------- */
-{
-	int i;
-	dest_ptr->count_iso = src_ptr->count_iso;
-	dest_ptr->density = src_ptr->density;
-	dest_ptr->iso =
-		(struct iso *) PHRQ_malloc(sizeof(struct iso) * src_ptr->count_iso);
-	if (dest_ptr->iso == NULL)
-	{
-		malloc_error();
-	}
-	else
-	{
-		for (i = 0; i < src_ptr->count_iso; i++)
-		{
-			dest_ptr->iso[i] = src_ptr->iso[i];
-			dest_ptr->iso[i].name = string_duplicate(src_ptr->iso[i].name);
-		}
-	}
-
-	dest_ptr->pe = src_ptr->pe;
-	dest_ptr->ph = src_ptr->ph;
-	dest_ptr->redox = string_duplicate(src_ptr->redox);
-	dest_ptr->temp = src_ptr->temp;
-	dest_ptr->units = string_duplicate(src_ptr->units);
-	dest_ptr->water = src_ptr->water;
-	dest_ptr->pressure = src_ptr->pressure;
-}
-
 #endif
diff --git a/step.cpp b/step.cpp
index 4aeda1f3..a5503f02 100644
--- a/step.cpp
+++ b/step.cpp
@@ -17,6 +17,14 @@
 #include "SSassemblage.h"
 #include "cxxKinetics.h"
 
+#if defined(PHREEQCI_GUI)
+#ifdef _DEBUG
+#define new DEBUG_NEW
+#undef THIS_FILE
+static char THIS_FILE[] = __FILE__;
+#endif
+#endif
+
 /* ---------------------------------------------------------------------- */
 int Phreeqc::
 step(LDBLE step_fraction)
@@ -49,11 +57,19 @@ step(LDBLE step_fraction)
  */
 	if (use.Get_mix_ptr() != NULL)
 	{
-		add_mix(use.Get_mix_ptr());
+			add_mix(use.Get_mix_ptr());
+			int n = use.Get_n_mix_user_orig();
+			if (n == 0 || n == count_cells + 1)
+			{
+				cxxSolution *solution_ptr = Utilities::Rxn_find(Rxn_solution_map, n);
+				if (solution_ptr != NULL && !solution_ptr->Get_new_def())
+					potV_x = solution_ptr->Get_potV();
+			}
 	}
 	else if (use.Get_solution_ptr() != NULL)
 	{
 		add_solution(use.Get_solution_ptr(), 1.0, 1.0);
+		potV_x = use.Get_solution_ptr()->Get_potV();
 		cell_no = use.Get_n_solution_user();
 	}
 	else
@@ -237,10 +253,10 @@ step(LDBLE step_fraction)
 			for ( ; it != pp_assemblage_ptr->Get_pp_assemblage_comps().end(); it++)
 			{
 				int n;
-				struct phase *p_ptr = phase_bsearch((it->first).c_str(), &n, FALSE);
-				struct elt_list *e_ptr;
+				class phase *p_ptr = phase_bsearch((it->first).c_str(), &n, FALSE);
+				const class elt_list *e_ptr;
 				LDBLE min = 1e10;
-				for (e_ptr = p_ptr->next_elt; e_ptr->elt != NULL; e_ptr++)
+				for (e_ptr = &p_ptr->next_elt[0]; e_ptr->elt != NULL; e_ptr++)
 				{
 					std::string e(e_ptr->elt->primary->elt->name);
 					cxxNameDouble::iterator st = sys_tots.find(e.c_str());
@@ -264,11 +280,11 @@ step(LDBLE step_fraction)
 				{
 					cxxSScomp *comp_ptr = &(ss_ptr->Get_ss_comps()[k]);
 					int n;
-					struct phase *p_ptr = phase_bsearch(comp_ptr->Get_name().c_str(), &n, FALSE);
+					class phase *p_ptr = phase_bsearch(comp_ptr->Get_name().c_str(), &n, FALSE);
 
-					struct elt_list *e_ptr;
+					const class elt_list *e_ptr;
 					LDBLE min = 1e10;
-					for (e_ptr = p_ptr->next_elt; e_ptr->elt != NULL; e_ptr++)
+					for (e_ptr = &p_ptr->next_elt[0]; e_ptr->elt != NULL; e_ptr++)
 					{
 						std::string e(e_ptr->elt->primary->elt->name);
 						cxxNameDouble::iterator st = sys_tots.find(e.c_str());
@@ -318,7 +334,7 @@ xsolution_zero(void)
 	mass_water_aq_x = 0.0;
 	units_x = moles_per_kilogram_string;
 
-	for (i = 0; i < count_master; i++)
+	for (i = 0; i < (int)master.size(); i++)
 	{
 		master[i]->total = 0.0;
 		master[i]->total_primary = 0.0;
@@ -326,7 +342,7 @@ xsolution_zero(void)
 	}
 	if (pitzer_model == TRUE || sit_model == TRUE)
 	{
-		for (i = 0; i < count_s; i++)
+		for (i = 0; i < (int)s.size(); i++)
 		{
 			s[i]->lg = 0.0;
 		}
@@ -351,15 +367,15 @@ add_solution(cxxSolution *solution_ptr, LDBLE extensive, LDBLE intensive)
  *   extensive is multiplication factor for solution
  *   intensive is fraction of all multiplication factors for all solutions
  */
-	struct master *master_ptr;
-	struct species *species_ptr;
+	class master *master_ptr;
+	class species *species_ptr;
 /*
  *   Add solution to global variables
  */
 	tc_x += solution_ptr->Get_tc() * intensive;
 	ph_x += solution_ptr->Get_ph() * intensive;
 	patm_x += solution_ptr->Get_patm() * intensive;
-	potV_x += solution_ptr->Get_potV() * intensive;
+	//potV_x += solution_ptr->Get_potV() * intensive;
 	solution_pe_x += solution_ptr->Get_pe() * intensive;
 	mu_x += solution_ptr->Get_mu() * intensive;
 	ah2o_x += solution_ptr->Get_ah2o() * intensive;
@@ -425,7 +441,7 @@ add_exchange(cxxExchange *exchange_ptr)
 /*
  *   Accumulate exchange data in master->totals and _x variables.
  */
-	struct master *master_ptr;
+	class master *master_ptr;
 
 	if (exchange_ptr == NULL)
 		return (OK);
@@ -439,7 +455,7 @@ add_exchange(cxxExchange *exchange_ptr)
 		cxxNameDouble::iterator it = nd.begin();
 		for ( ; it != nd.end(); it++)
 		{
-			struct element *elt_ptr = element_store(it->first.c_str());
+			class element *elt_ptr = element_store(it->first.c_str());
 			LDBLE coef = it->second;
 			assert(elt_ptr != NULL && elt_ptr->primary != NULL);
 			master_ptr = elt_ptr->primary;
@@ -459,7 +475,7 @@ add_exchange(cxxExchange *exchange_ptr)
 	}
 	if (exchange_ptr->Get_new_def())
 	{
-		for (int i = 0; i < count_master; i++)
+		for (int i = 0; i < (int)master.size(); i++)
 		{
 			if (master[i]->type == EX && master[i]->total > 0)
 			{
@@ -476,7 +492,7 @@ add_exchange(cxxExchange *exchange_ptr)
 			cxxNameDouble::iterator it = nd.begin();
 			for ( ; it != nd.end(); it++)
 			{	
-				struct element *elt_ptr = element_store(it->first.c_str());
+				class element *elt_ptr = element_store(it->first.c_str());
 				assert(elt_ptr->master);
 				if (elt_ptr->master->type == EX)
 				{
@@ -505,23 +521,17 @@ add_surface(cxxSurface *surface_ptr)
 	for (size_t i = 0; i < surface_ptr->Get_surface_comps().size(); i++)
 	{
 		cxxSurfaceComp *comp_ptr = &(surface_ptr->Get_surface_comps()[i]);
-		struct element *elt_ptr = element_store(comp_ptr->Get_master_element().c_str());
+		class element *elt_ptr = element_store(comp_ptr->Get_master_element().c_str());
 		if (elt_ptr->master == NULL)
 		{
 			error_msg(sformatf("Data not defined for master in SURFACE, %s\n", comp_ptr->Get_formula().c_str()), STOP);
 		}
-		struct master *master_i_ptr = elt_ptr->master;
+		class master *master_i_ptr = elt_ptr->master;
 
 		if (surface_ptr->Get_type() == cxxSurface::NO_EDL)
 		{
 			cb_x += comp_ptr->Get_charge_balance();
 		}
-#ifdef SKIP_MUSIC
-		if (surface_ptr->type == CD_MUSIC)
-		{
-			cb_x += surface_ptr->comps[i].cb;
-		}
-#endif
 		if (!surface_ptr->Get_new_def())
 		{
 			master_i_ptr->s->la = comp_ptr->Get_la();
@@ -533,8 +543,8 @@ add_surface(cxxSurface *surface_ptr)
 		for (jit = comp_ptr->Get_totals().begin(); jit != comp_ptr->Get_totals().end(); jit++)
 		{
 			LDBLE coef = jit->second;
-			struct element *elt_j_ptr = element_store(jit->first.c_str());
-			struct master *master_j_ptr = elt_j_ptr->primary; 
+			class element *elt_j_ptr = element_store(jit->first.c_str());
+			class master *master_j_ptr = elt_j_ptr->primary; 
 			if (master_j_ptr == NULL)
 			{
 				input_error++;
@@ -567,7 +577,7 @@ add_surface(cxxSurface *surface_ptr)
 		}
 		if (!surface_ptr->Get_new_def())
 		{
-			struct master *master_ptr = surface_get_psi_master(charge_ptr->Get_name().c_str(), SURF_PSI);
+			class master *master_ptr = surface_get_psi_master(charge_ptr->Get_name().c_str(), SURF_PSI);
 			master_ptr->s->la = charge_ptr->Get_la_psi();
 		}
 /*
@@ -579,8 +589,8 @@ add_surface(cxxSurface *surface_ptr)
 			for (jit = charge_ptr->Get_diffuse_layer_totals().begin(); jit != charge_ptr->Get_diffuse_layer_totals().end(); jit++)
 			{
 				LDBLE coef = jit->second;
-				struct element *elt_j_ptr = element_store(jit->first.c_str());
-				struct master * master_j_ptr = elt_j_ptr->master;
+				class element *elt_j_ptr = element_store(jit->first.c_str());
+				class master * master_j_ptr = elt_j_ptr->master;
 				if (master_j_ptr->s == s_hplus)
 				{
 					total_h_x += coef;
@@ -669,8 +679,8 @@ add_pp_assemblage(cxxPPassemblage *pp_assemblage_ptr)
 	int i;
 	LDBLE amount_to_add, total;
 	char token[MAX_LENGTH];
-	char *ptr;
-	struct master *master_ptr;
+	const char* cptr;
+	class master *master_ptr;
 
 	if (check_pp_assemblage(pp_assemblage_ptr) == OK)
 		return (OK);
@@ -690,7 +700,7 @@ add_pp_assemblage(cxxPPassemblage *pp_assemblage_ptr)
 		cxxPPassemblageComp * comp_ptr = &(it->second);
 		if (comp_ptr->Get_precipitate_only()) continue;
 		int l;
-		struct phase * phase_ptr = phase_bsearch(it->first.c_str(), &l, FALSE);
+		class phase * phase_ptr = phase_bsearch(it->first.c_str(), &l, FALSE);
 		count_elts = 0;
 		paren_count = 0;
 		amount_to_add = 0.0;
@@ -698,8 +708,8 @@ add_pp_assemblage(cxxPPassemblage *pp_assemblage_ptr)
 		if (comp_ptr->Get_add_formula().size() > 0)
 		{
 			strcpy(token, comp_ptr->Get_add_formula().c_str());
-			ptr = &(token[0]);
-			get_elts_in_species(&ptr, 1.0);
+			cptr = &(token[0]);
+			get_elts_in_species(&cptr, 1.0);
 		}
 		else
 		{
@@ -774,13 +784,13 @@ check_pp_assemblage(cxxPPassemblage *pp_assemblage_ptr)
  *   if all are in model. Return true if all are present,
  *   Return false if one or more is missing.
  */
-	struct master *master_ptr;
+	class master *master_ptr;
 
 	cxxNameDouble nd = pp_assemblage_ptr->Get_eltList();
 	cxxNameDouble::iterator it;
 	for (it = nd.begin(); it != nd.end(); it++)
 	{
-		struct element *elt_ptr = element_store(it->first.c_str());
+		class element *elt_ptr = element_store(it->first.c_str());
 		if (elt_ptr == NULL || elt_ptr->primary == NULL)
 		{
 			return FALSE;
@@ -804,7 +814,7 @@ add_reaction(cxxReaction *reaction_ptr, int step_number, LDBLE step_fraction)
  *   Add irreversible reaction
  */
 	char c;
-	struct master *master_ptr;
+	class master *master_ptr;
 /*
  *   Calculate and save reaction
  */
@@ -829,7 +839,7 @@ add_reaction(cxxReaction *reaction_ptr, int step_number, LDBLE step_fraction)
 			}
 			else
 			{
-				step_x = reaction_ptr->Get_steps()[step_number - 1];
+				step_x = reaction_ptr->Get_steps()[(size_t)step_number - 1];
 			}
 		}
 		else if (reaction_ptr->Get_equalIncrements() && reaction_ptr->Get_steps().size()> 0)
@@ -857,11 +867,11 @@ add_reaction(cxxReaction *reaction_ptr, int step_number, LDBLE step_fraction)
 		{
 			if (step_number > (int) reaction_ptr->Get_reaction_steps())
 			{
-				step_x = reaction_ptr->Get_steps()[reaction_ptr->Get_reaction_steps() - 1];
+				step_x = reaction_ptr->Get_steps()[(size_t)reaction_ptr->Get_reaction_steps() - 1];
 			}
 			else
 			{
-				step_x = reaction_ptr->Get_steps()[step_number - 1];
+				step_x = reaction_ptr->Get_steps()[(size_t)step_number - 1];
 			}
 		}
 		else if (reaction_ptr->Get_equalIncrements() && reaction_ptr->Get_steps().size()> 0)
@@ -902,7 +912,7 @@ add_reaction(cxxReaction *reaction_ptr, int step_number, LDBLE step_fraction)
 	cxxNameDouble::const_iterator it = reaction_ptr->Get_elementList().begin();
 	for ( ; it != reaction_ptr->Get_elementList().end(); it++)
 	{
-		struct element * elt_ptr = element_store(it->first.c_str());
+		class element * elt_ptr = element_store(it->first.c_str());
 		LDBLE coef = it->second;
 		if (elt_ptr == NULL)
 		{
@@ -944,8 +954,8 @@ reaction_calc(cxxReaction *reaction_ptr)
  */
 	int return_value;
 	LDBLE coef;
-	char *ptr;
-	struct phase *phase_ptr;
+	const char* cptr;
+	class phase *phase_ptr;
 /*
  *   Go through list and generate list of elements and
  *   coefficient of elements in reaction
@@ -970,10 +980,8 @@ reaction_calc(cxxReaction *reaction_ptr)
 		}
 		else
 		{
-			char * token = string_duplicate(it->first.c_str());
-			ptr = token;
-			get_elts_in_species(&ptr, coef);
-			free_check_null(token);
+			cptr = it->first.c_str();
+			get_elts_in_species(&cptr, coef);
 		}
 	}
 /*
@@ -1004,7 +1012,7 @@ add_gas_phase(cxxGasPhase *gas_phase_ptr)
  *   Accumulate gas data in master->totals and _x variables.
  */
 	int i;
-	struct master *master_ptr;
+	class master *master_ptr;
 
 	if (gas_phase_ptr == NULL)
 		return (OK);
@@ -1017,7 +1025,7 @@ add_gas_phase(cxxGasPhase *gas_phase_ptr)
 	{
 		cxxGasComp *gc_ptr = &(gas_phase_ptr->Get_gas_comps()[i]);
 		int k;
-		struct phase *phase_ptr = phase_bsearch(gc_ptr->Get_phase_name().c_str() , &k, FALSE);
+		class phase *phase_ptr = phase_bsearch(gc_ptr->Get_phase_name().c_str() , &k, FALSE);
 		if (phase_ptr == NULL)
 		{
 			input_error++;
@@ -1032,12 +1040,7 @@ add_gas_phase(cxxGasPhase *gas_phase_ptr)
 /*
  *   Sort elements in reaction and combine
  */
-	if (count_elts > 0)
-	{
-		qsort(elt_list, (size_t) count_elts,
-			  (size_t) sizeof(struct elt_list), elt_list_compare);
-		elt_list_combine();
-	}
+	elt_list_combine();
 /*
  *   Add gas elements to totals
  */
@@ -1074,8 +1077,8 @@ add_ss_assemblage(cxxSSassemblage *ss_assemblage_ptr)
  */
 	int i, j, k;
 	LDBLE amount_to_add, total;
-	struct master *master_ptr;
-	char *ptr;
+	class master *master_ptr;
+	const char* cptr;
 
 	if (ss_assemblage_ptr == NULL)
 		return (OK);
@@ -1094,16 +1097,15 @@ add_ss_assemblage(cxxSSassemblage *ss_assemblage_ptr)
 		{
 			cxxSScomp *comp_ptr = &(ss_ptr->Get_ss_comps()[j]);
 			int l;
-			struct phase * phase_ptr = phase_bsearch(comp_ptr->Get_name().c_str(), &l, FALSE);
+			class phase * phase_ptr = phase_bsearch(comp_ptr->Get_name().c_str(), &l, FALSE);
 
 			amount_to_add = 0.0;
 			comp_ptr->Set_delta(0.0);
 			if (comp_ptr->Get_moles() > 0.0)
 			{
-				char * token = string_duplicate(phase_ptr->formula);
-				ptr = &(token[0]);
-				get_elts_in_species(&ptr, 1.0);
-				free_check_null(token);
+				cptr = phase_ptr->formula;
+				count_elts = 0; // appt
+				get_elts_in_species(&cptr, 1.0);
 				for (k = 0; k < count_elts; k++)
 				{
 					master_ptr = elt_list[k].elt->primary;
@@ -1170,7 +1172,7 @@ add_kinetics(cxxKinetics *kinetics_ptr)
 /*
  *   Add kinetic reaction
  */
-	struct master *master_ptr = NULL;
+	class master *master_ptr = NULL;
 /*
  *   Add reaction to totals
  */
@@ -1180,7 +1182,7 @@ add_kinetics(cxxKinetics *kinetics_ptr)
 	for (; it != kinetics_ptr->Get_totals().end(); it++)
 	{
 		LDBLE coef = it->second;
-		struct element *elt_ptr = element_store(it->first.c_str());
+		class element *elt_ptr = element_store(it->first.c_str());
 		if (elt_ptr == NULL || (master_ptr = elt_ptr->primary) == NULL)
 		{
 			input_error++;
@@ -1215,7 +1217,7 @@ gas_phase_check(cxxGasPhase *gas_phase_ptr)
 /*
  *   Check for missing elements
  */
-	struct master *master_ptr;
+	class master *master_ptr;
 
 	if (gas_phase_ptr == NULL)
 		return (OK);
@@ -1233,7 +1235,7 @@ gas_phase_check(cxxGasPhase *gas_phase_ptr)
 	{
 		cxxGasComp *gc_ptr = &(gas_phase_ptr->Get_gas_comps()[i]);
 		int k;
-		struct phase *phase_ptr = phase_bsearch(gc_ptr->Get_phase_name().c_str() , &k, FALSE);
+		class phase *phase_ptr = phase_bsearch(gc_ptr->Get_phase_name().c_str() , &k, FALSE);
 		count_elts = 0;
 		paren_count = 0;
 		if (gc_ptr->Get_moles() <= 0.0)
@@ -1280,8 +1282,8 @@ pp_assemblage_check(cxxPPassemblage *pp_assemblage_ptr)
  *   Check for missing elements
  */
 	std::string token;
-	char *ptr;
-	struct master *master_ptr;
+	const char* cptr;
+	class master *master_ptr;
 
 	if (check_pp_assemblage(pp_assemblage_ptr) == OK)
 		return (OK);
@@ -1294,7 +1296,7 @@ pp_assemblage_check(cxxPPassemblage *pp_assemblage_ptr)
 	{
 		cxxPPassemblageComp * comp_ptr = &(it->second);
 		int l;
-		struct phase * phase_ptr = phase_bsearch(it->first.c_str(), &l, FALSE);
+		class phase * phase_ptr = phase_bsearch(it->first.c_str(), &l, FALSE);
 		count_elts = 0;
 		paren_count = 0;
 		if (comp_ptr->Get_moles() <= 0.0)
@@ -1303,8 +1305,8 @@ pp_assemblage_check(cxxPPassemblage *pp_assemblage_ptr)
 			if (comp_ptr->Get_add_formula().size() > 0)
 			{
 				token = comp_ptr->Get_add_formula();
-				ptr = &(token[0]);
-				get_elts_in_species(&ptr, 1.0);
+				cptr = &(token[0]);
+				get_elts_in_species(&cptr, 1.0);
 			}
 			else
 			{
@@ -1342,7 +1344,7 @@ pp_assemblage_check(cxxPPassemblage *pp_assemblage_ptr)
  *   Make la's of all master species for the element small, so SI will be small
  *   and no mass transfer will be calculated
  */
-					for (int k = 0; k < count_master; k++)
+					for (int k = 0; k < (int)master.size(); k++)
 					{
 						if (master[k]->elt->primary == master_ptr)
 						{
@@ -1364,7 +1366,7 @@ ss_assemblage_check(cxxSSassemblage *ss_assemblage_ptr)
  *   Check for missing elements
  */
 	int j, k;
-	struct master *master_ptr;
+	class master *master_ptr;
 
 	if (ss_assemblage_ptr == NULL)
 		return (OK);
@@ -1379,7 +1381,7 @@ ss_assemblage_check(cxxSSassemblage *ss_assemblage_ptr)
 		{
 			cxxSScomp *comp_ptr = &(ss_ptr->Get_ss_comps()[k]);
 			int l;
-			struct phase *phase_ptr = phase_bsearch(comp_ptr->Get_name().c_str(), &l, FALSE);
+			class phase *phase_ptr = phase_bsearch(comp_ptr->Get_name().c_str(), &l, FALSE);
 			count_elts = 0;
 			paren_count = 0;
 			if (comp_ptr->Get_moles() <= 0.0)
@@ -1417,7 +1419,7 @@ ss_assemblage_check(cxxSSassemblage *ss_assemblage_ptr)
 					 *   so SI will be small
 					 *   and no mass transfer will be calculated
 					 */
-					for (k = 0; k < count_master; k++)
+					for (k = 0; k < (int)master.size(); k++)
 					{
 						if (master[k]->elt->primary == master_ptr)
 						{
@@ -1439,12 +1441,12 @@ solution_check(void)
  *   Check for missing elements
  */
 	int i;
-	struct master *master_ptr;
+	class master *master_ptr;
 
 /*
  *   Check that all elements are in solution for phases with zero mass
  */
-	for (i = 0; i < count_master; i++)
+	for (i = 0; i < (int)master.size(); i++)
 	{
 		master_ptr = master[i];
 		if (master_ptr->total <= MIN_TOTAL && master_ptr->total >= -MIN_TOTAL)
@@ -1470,10 +1472,13 @@ solution_check(void)
 		   "Element %s has negative moles in solution, %e. \n\tErroneous mole balance occurs as moles are added to produce zero moles.\n\tUsually caused by KINETICS, REACTION, or diffuse layer calculation.\n\tMay be due to large time steps in early part of KINETICS simulation or negative concentrations in the diffuse layer.",
 		   master_ptr->elt->name, (LDBLE) master_ptr->total);
 		 */
-		error_string = sformatf(
+		if (state != TRANSPORT)
+		{
+			error_string = sformatf(
 				"Negative moles in solution %d for %s, %e. Recovering...",
-				cell_no, master_ptr->elt->name, (double) master_ptr->total);
-		warning_msg(error_string);
+				cell_no, master_ptr->elt->name, (double)master_ptr->total);
+			warning_msg(error_string);
+		}
 		return (MASS_BALANCE);
 	}
 	return (OK);
diff --git a/structures.cpp b/structures.cpp
index 67c39f2a..ac1eaa40 100644
--- a/structures.cpp
+++ b/structures.cpp
@@ -15,15 +15,22 @@
 #include "Surface.h"
 #include "Solution.h"
 
+#if defined(PHREEQCI_GUI)
+#ifdef _DEBUG
+#define new DEBUG_NEW
+#undef THIS_FILE
+static char THIS_FILE[] = __FILE__;
+#endif
+#endif
 
 /* ---------------------------------------------------------------------- */
 int Phreeqc::
 clean_up(void)
 /* ---------------------------------------------------------------------- */
 {
-/*
- *   Free all allocated memory, except strings
- */
+	/*
+	 *   Free all allocated memory, except strings
+	 */
 	int i, j;
 #if defined MULTICHART
 	chart_handler.End_timer();
@@ -37,352 +44,187 @@ clean_up(void)
 #endif
 #endif
 
-	description_x = (char *) free_check_null(description_x);
 	isotopes_x.clear();
-	moles_per_kilogram_string =
-		(char *) free_check_null(moles_per_kilogram_string);
-	pe_string = (char *) free_check_null(pe_string);
-/* model */
-	last_model.exchange =
-		(struct master **) free_check_null(last_model.exchange);
-	last_model.gas_phase =
-		(struct phase **) free_check_null(last_model.gas_phase);
-	last_model.pp_assemblage =
-		(struct phase **) free_check_null(last_model.pp_assemblage);
-	last_model.ss_assemblage =
-		(const char **) free_check_null(last_model.ss_assemblage);
-	last_model.add_formula =
-		(const char **) free_check_null(last_model.add_formula);
-	last_model.si = (LDBLE *) free_check_null(last_model.si);
-	last_model.surface_comp =
-		(const char **) free_check_null(last_model.surface_comp);
-	last_model.surface_charge =
-		(const char **) free_check_null(last_model.surface_charge);
-
+	/* model */
+	last_model.gas_phase.clear();
+	last_model.pp_assemblage.clear();
+	last_model.add_formula.clear();
+	last_model.si.clear();
+	last_model.ss_assemblage.clear();
+	last_model.surface_comp.clear();
+	last_model.surface_charge.clear();
 	/* model */
 	free_model_allocs();
 
-/* species */
+	/* species */
 
-	for (j = 0; j < count_s; j++)
+	for (j = 0; j < (int)s.size(); j++)
 	{
 		s_free(s[j]);
-		s[j] = (struct species *) free_check_null(s[j]);
+		delete s[j];
 	}
-	s = (struct species **) free_check_null(s);
+	s.clear();
 
-/* master species */
+	/* master species */
 
-	for (j = 0; j < count_master; j++)
+	for (j = 0; j < (int)master.size(); j++)
 	{
 		master_free(master[j]);
 	}
-	master = (struct master **) free_check_null(master);
+	master.clear();
 
-/* elements */
+	/* elements */
 
-	for (j = 0; j < count_elements; j++)
+	for (j = 0; j < (int)elements.size(); j++)
 	{
-		elements[j] = (struct element *) free_check_null(elements[j]);
+		delete elements[j];
 	}
-	elements = (struct element **) free_check_null(elements);
-
-/* solutions */
+	elements.clear();
+	/* solutions */
 	Rxn_solution_map.clear();
-
-/* surfaces */
+	/* surfaces */
 	Rxn_surface_map.clear();
-
-/* exchange */
+	/* exchange */
 	Rxn_exchange_map.clear();
-
-/* pp assemblages */
+	/* pp assemblages */
 	Rxn_pp_assemblage_map.clear();
-
-/* s_s assemblages */
+	/* s_s assemblages */
 	Rxn_ss_assemblage_map.clear();
-
-/* irreversible reactions */
+	/* irreversible reactions */
 	Rxn_reaction_map.clear();
-
-/* temperature */
+	/* temperature */
 	Rxn_temperature_map.clear();
-
-/* pressure */
+	/* pressure */
 	Rxn_pressure_map.clear();
-
-/* unknowns */
-
-	for (j = 0; j < max_unknowns; j++)
+	/* unknowns */
+	for (j = 0; j < (int)x.size(); j++)
 	{
 		unknown_free(x[j]);
 	}
-	x = (struct unknown **) free_check_null(x);
-
-/* mixtures */
+	x.clear();
+	/* mixtures */
 	Rxn_mix_map.clear();
-
-/* phases */
-
-	for (j = 0; j < count_phases; j++)
+	/* phases */
+	for (j = 0; j < (int)phases.size(); j++)
 	{
 		phase_free(phases[j]);
-		phases[j] = (struct phase *) free_check_null(phases[j]);
+		delete phases[j];
 	}
-	phases = (struct phase **) free_check_null(phases);
-
-/* inverse */
+	phases.clear();
+	/* inverse */
 	for (j = 0; j < count_inverse; j++)
 	{
 		inverse_free(&(inverse[j]));
 	}
-	inverse = (struct inverse *) free_check_null(inverse);
-
-/* gases */
+	inverse.clear();
+	/* gases */
 	Rxn_gas_phase_map.clear();
-
-/* kinetics */
+	/* kinetics */
 	Rxn_kinetics_map.clear();
-	x0_moles = (LDBLE *) free_check_null(x0_moles);
-	m_temp = (LDBLE *) free_check_null(m_temp);
-	m_original = (LDBLE *) free_check_null(m_original);
-	rk_moles = (LDBLE *) free_check_null(rk_moles);
-
-/* rates */
-	for (j = 0; j < count_rates; j++)
+	x0_moles.clear();
+	m_temp.clear();
+	m_original.clear();
+	rk_moles.clear();
+	/* rates */
+	for (j = 0; j < (int)rates.size(); j++)
 	{
 		rate_free(&rates[j]);
 	}
-	rates = (struct rate *) free_check_null(rates);
-
-/* logk hash table */
-	for (j = 0; j < count_logk; j++)
+	rates.clear();
+	/* logk table */
+	for (j = 0; j < (int)logk.size(); j++)
 	{
-		free_check_null(logk[j]->add_logk);
-		logk[j] = (struct logk *) free_check_null(logk[j]);
+		logk[j]->add_logk.clear();
+		delete logk[j];
 	}
-	logk = (struct logk **) free_check_null(logk);
-
-/* save_values */
-	for (j = 0; j < count_save_values; j++)
-	{
-		save_values[j].subscripts =
-			(int *) free_check_null(save_values[j].subscripts);
-	}
-	save_values = (struct save_values *) free_check_null(save_values);
-
-/* model */
-
-/* global solution */
-
+	logk.clear();
+	save_values.clear();
+	/* working pe*/
 	pe_x.clear();
-
-/* species_list */
-
-	species_list = (struct species_list *) free_check_null(species_list);
-
-/* transport data */
-
-	stag_data = (struct stag_data *) free_check_null(stag_data);
-	cell_data = (struct cell_data *) free_check_null(cell_data);
-
-/* punch */
-#ifdef SKIP
-	punch.totals = (struct name_master *) free_check_null(punch.totals);
-	punch.molalities =
-		(struct name_species *) free_check_null(punch.molalities);
-	punch.activities =
-		(struct name_species *) free_check_null(punch.activities);
-	punch.pure_phases =
-		(struct name_phase *) free_check_null(punch.pure_phases);
-	punch.si = (struct name_phase *) free_check_null(punch.si);
-	punch.gases = (struct name_phase *) free_check_null(punch.gases);
-	punch.s_s = (struct name_phase *) free_check_null(punch.s_s);
-	punch.kinetics = (struct name_phase *) free_check_null(punch.kinetics);
-#endif
-	advection_punch = (int *) free_check_null(advection_punch);
-	advection_print = (int *) free_check_null(advection_print);
-#ifdef SKIP
-	punch.isotopes = (struct name_master *) free_check_null(punch.isotopes);
-	punch.calculate_values =
-		(struct name_master *) free_check_null(punch.calculate_values);
-#endif
+	/*species_list*/
+	species_list.clear();
+	/* transport data */
+	cell_data.clear();
+	/* advection */
+	advection_punch.clear();
+	advection_print.clear();
+	/* selected_output */
 	SelectedOutput_map.clear();
+	/*  user_print and user_punch */
 	UserPunch_map.clear();
-
-/*  user_print and user_punch */
 	rate_free(user_print);
-	user_print = (struct rate *) free_check_null(user_print);
-#ifdef SKIP
-	rate_free(user_punch);
-	user_print = (struct rate *) free_check_null(user_print);
-
-	user_punch = (struct rate *) free_check_null(user_punch);
-	user_punch_headings = (const char **) free_check_null(user_punch_headings);
-#endif
-
+	delete user_print;
 	/*
-	   Free llnl aqueous model parameters
+	   Clear llnl aqueous model parameters
 	 */
-	llnl_temp = (LDBLE *) free_check_null(llnl_temp);
-	llnl_adh = (LDBLE *) free_check_null(llnl_adh);
-	llnl_bdh = (LDBLE *) free_check_null(llnl_bdh);
-	llnl_bdot = (LDBLE *) free_check_null(llnl_bdot);
-	llnl_co2_coefs = (LDBLE *) free_check_null(llnl_co2_coefs);
-	/*
-	 * Copier space
-	 */
-	copier_free(&copy_solution);
-	copier_free(&copy_pp_assemblage);
-	copier_free(&copy_exchange);
-	copier_free(&copy_surface);
-	copier_free(&copy_ss_assemblage);
-	copier_free(&copy_gas_phase);
-	copier_free(&copy_kinetics);
-	copier_free(&copy_mix);
-	copier_free(&copy_reaction);
-	copier_free(&copy_temperature);
-	copier_free(&copy_pressure);
-
-#if defined PHREEQ98 
-	rate_free(user_graph);
-	user_graph = (struct rate *) free_check_null(user_graph);
-	user_graph_headings = (char **) free_check_null(user_graph_headings);
-#endif
+	llnl_temp.clear();
+	llnl_adh.clear();
+	llnl_bdh.clear();
+	llnl_bdot.clear();
+	llnl_co2_coefs.clear();
 	/* master_isotope */
-	for (i = 0; i < count_master_isotope; i++)
+	for (i = 0; i < (int)master_isotope.size(); i++)
 	{
-		master_isotope[i] =
-			(struct master_isotope *) free_check_null(master_isotope[i]);
+		delete master_isotope[i];
 	}
-	master_isotope =
-		(struct master_isotope **) free_check_null(master_isotope);
-	hdestroy_multi(master_isotope_hash_table);
-	master_isotope_hash_table = NULL;
-
+	master_isotope.clear();
+	master_isotope_map.clear();
 	/* calculate_value */
-	for (i = 0; i < count_calculate_value; i++)
+	for (i = 0; i < (int)calculate_value.size(); i++)
 	{
 		calculate_value_free(calculate_value[i]);
-		calculate_value[i] =
-			(struct calculate_value *) free_check_null(calculate_value[i]);
+		delete calculate_value[i];
 	}
-	calculate_value =
-		(struct calculate_value **) free_check_null(calculate_value);
-	hdestroy_multi(calculate_value_hash_table);
-	calculate_value_hash_table = NULL;
-
+	calculate_value.clear();
+	calculate_value_map.clear();
 	/* isotope_ratio */
-	for (i = 0; i < count_isotope_ratio; i++)
+	for (i = 0; i < (int)isotope_ratio.size(); i++)
 	{
-		isotope_ratio[i] =
-			(struct isotope_ratio *) free_check_null(isotope_ratio[i]);
+		delete isotope_ratio[i];
 	}
-	isotope_ratio = (struct isotope_ratio **) free_check_null(isotope_ratio);
-	hdestroy_multi(isotope_ratio_hash_table);
-	isotope_ratio_hash_table = NULL;
-
+	isotope_ratio.clear();
+	isotope_ratio_map.clear();
 	/* isotope_alpha */
-	for (i = 0; i < count_isotope_alpha; i++)
+	for (i = 0; i < (int)isotope_alpha.size(); i++)
 	{
-		isotope_alpha[i] =
-			(struct isotope_alpha *) free_check_null(isotope_alpha[i]);
+		delete isotope_alpha[i];
 	}
-	isotope_alpha = (struct isotope_alpha **) free_check_null(isotope_alpha);
-	hdestroy_multi(isotope_alpha_hash_table);
-	isotope_alpha_hash_table = NULL;
-
+	isotope_alpha.clear();
+	isotope_alpha_map.clear();
+	/* tally table */
 	free_tally_table();
-
 	/* CVODE memory */
 	free_cvode();
-
+	/* pitzer */
 	pitzer_clean_up();
-
+	/* sit */
 	sit_clean_up();
-
-
-/* hash tables */
-
-	hdestroy_multi(elements_hash_table);
-	hdestroy_multi(species_hash_table);
-	hdestroy_multi(logk_hash_table);
-	hdestroy_multi(phases_hash_table);
-
-	elements_hash_table = NULL;
-	species_hash_table = NULL;
-	logk_hash_table = NULL;
-	phases_hash_table = NULL;
-
-/* strings */
-#ifdef HASH
-	strings_hash_clear();
-#else
+	/* elements, species, phases*/
+	elements_map.clear();
+	species_map.clear();
+	phases_map.clear();
+	logk_map.clear();
+	/* strings */
 	strings_map_clear();
-#endif
-
-/* delete basic interpreter */
+	/* delete basic interpreter */
 	basic_free();
+	/* change_surf */
 	change_surf = (struct Change_Surf *) free_check_null(change_surf);
-
-/* miscellaneous work space */
-
-	elt_list = (struct elt_list *) free_check_null(elt_list);
-	trxn.token = (struct rxn_token_temp *) free_check_null(trxn.token);
-	mb_unknowns = (struct unknown_list *) free_check_null(mb_unknowns);
+	/* miscellaneous work space */
+	elt_list.clear();
+	trxn.token.clear();
+	mb_unknowns.clear();
 	line = (char *) free_check_null(line);
 	line_save = (char *) free_check_null(line_save);
-
-	zeros = (LDBLE *) free_check_null(zeros);
-	scratch = (LDBLE *) free_check_null(scratch);
-	x_arg = (LDBLE *) free_check_null(x_arg);
-	res_arg = (LDBLE *) free_check_null(res_arg);
-
-	normal = (LDBLE *) free_check_null(normal);
-	ineq_array = (LDBLE *) free_check_null(ineq_array);
-	back_eq = (int *) free_check_null(back_eq);
-	zero = (LDBLE *) free_check_null(zero);
-	res = (LDBLE *) free_check_null(res);
-	delta1 = (LDBLE *) free_check_null(delta1);
-	cu = (LDBLE *) free_check_null(cu);
-	iu = (int *) free_check_null(iu);
-	is = (int *) free_check_null(is);
-
-/*  x_arg = res_arg = scratch = NULL; */
-	x_arg_max = res_arg_max = scratch_max = 0;
-
-
-/* free user database name if defined */
-	user_database = (char *) free_check_null(user_database);
-	//selected_output_file_name =
-	//	(char *) free_check_null(selected_output_file_name);
+	/* free user database name if defined */
 	dump_file_name = (char *) free_check_null(dump_file_name);
 #ifdef PHREEQCI_GUI
 	free_spread();
 #endif
-	title_x = (char *) free_check_null(title_x);
+	title_x.clear(); 
 	last_title_x.clear();
-	count_elements = 0;
-	count_master = 0;
-	count_phases = 0;
-	count_s = 0;
-	count_logk = 0;
-	count_master_isotope = 0;
-	count_rates = 0;
 	count_inverse = 0;
-	count_save_values = 0;
 
-	llnl_count_temp = 0;
-	llnl_count_adh = 0;
-	llnl_count_bdh = 0;
-	llnl_count_bdot = 0;
-	llnl_count_co2_coefs = 0;
-
-	count_calculate_value = 0;
-	count_isotope_ratio = 0;
-	count_isotope_alpha = 0;
-
-	default_data_base = (char *) free_check_null(default_data_base);
 	sformatf_buffer = (char *) free_check_null(sformatf_buffer);
 	return (OK);
 }
@@ -391,38 +233,97 @@ int Phreeqc::
 reinitialize(void)
 /* ---------------------------------------------------------------------- */
 {
-/* solutions */
+	/* solutions */
 	Rxn_solution_map.clear();
-
-/* surfaces */
+	/* surfaces */
 	Rxn_surface_map.clear();
-
-/* exchange */
+	/* exchange */
 	Rxn_exchange_map.clear();
-
-/* pp assemblages */
+	/* pp assemblages */
 	Rxn_pp_assemblage_map.clear();
-
-/* s_s assemblages */
+	/* s_s assemblages */
 	Rxn_ss_assemblage_map.clear();
-
-/* gases */
+	/* gases */
 	Rxn_gas_phase_map.clear();
-
-/* kinetics */
+	/* kinetics */
 	Rxn_kinetics_map.clear();
-
-/* irreversible reactions */
+	/* irreversible reactions */
 	Rxn_reaction_map.clear();
-
 	// Temperature
 	Rxn_temperature_map.clear();
-
 	// Pressure
 	Rxn_pressure_map.clear();
 	return (OK);
 }
+/* **********************************************************************
+ *
+ *   Routines related to CReaction
+ *
+ * ********************************************************************** */
+CReaction::CReaction(void)
+{
+	for (size_t i = 0; i < MAX_LOG_K_INDICES; i++) this->logk[i] = 0.0;
+	for (size_t i = 0; i < 3; i++) this->dz[i] = 0.0;
+}
+CReaction::CReaction(size_t ntoken)
+{
+	for (size_t i = 0; i < MAX_LOG_K_INDICES; i++) this->logk[i] = 0.0;
+	for (size_t i = 0; i < 3; i++) this->dz[i] = 0.0;
+	this->token.resize(ntoken);
+}
+void  CReaction::Set_logk(double* d)
+{
+	for (size_t i = 0; i < MAX_LOG_K_INDICES; i++)logk[i] = d[i];
+}
+void   CReaction::Set_dz(double* d)
+{
+	for (size_t i = 0; i < 3; i++) dz[i] = d[i];
+}
+CReaction Phreeqc::CReaction_internal_copy(CReaction& rxn_ref)
+{
+	CReaction rxn;
+	for (size_t i = 0; i < MAX_LOG_K_INDICES; i++) rxn.logk[i] = rxn_ref.logk[i];
+	for (size_t i = 0; i < 3; i++) rxn.dz[i] = rxn_ref.dz[i];
+	rxn.Get_tokens().resize(rxn_ref.Get_tokens().size());
+	for (size_t i = 0; i < rxn_ref.Get_tokens().size(); i++)
+	{
+		rxn.token[i].s = (rxn_ref.token[i].s == NULL) ? NULL :
+			s_store(rxn_ref.token[i].s->name, rxn_ref.token[i].s->z, false);
+		rxn.token[i].coef = rxn_ref.token[i].coef;
+		rxn.token[i].name = (rxn_ref.token[i].name == NULL) ? NULL :
+			string_hsave(rxn_ref.token[i].name);
+	}
+	return rxn;
+}
+/* ---------------------------------------------------------------------- */
+double Phreeqc::
+rxn_find_coef(CReaction& r_ref, const char* str)
+/* ---------------------------------------------------------------------- */
+{
+	/*
+	 *   Finds coefficient of token in reaction.
+	 *   input: r_ptr, pointer to a reaction structure
+	 *	  str, string to find as reaction token
+	 *
+	 *   Return: 0.0, if token not found
+	 *	   coefficient of token, if found.
+	 */
+	class rxn_token* r_token;
+	LDBLE coef;
 
+	r_token = &r_ref.token[1];
+	coef = 0.0;
+	while (r_token->s != NULL)
+	{
+		if (strcmp(r_token->s->name, str) == 0)
+		{
+			coef = r_token->coef;
+			break;
+		}
+		r_token++;
+	}
+	return (coef);
+}
 /* **********************************************************************
  *
  *   Routines related to structure "element"
@@ -433,91 +334,138 @@ int Phreeqc::
 element_compare(const void *ptr1, const void *ptr2)
 /* ---------------------------------------------------------------------- */
 {
-	const struct element *element_ptr1, *element_ptr2;
-	element_ptr1 = *(const struct element **) ptr1;
-	element_ptr2 = *(const struct element **) ptr2;
+	const class element *element_ptr1, *element_ptr2;
+	element_ptr1 = *(const class element **) ptr1;
+	element_ptr2 = *(const class element **) ptr2;
 /*      return(strcmp_nocase(element_ptr1->name, element_ptr2->name)); */
 	return (strcmp(element_ptr1->name, element_ptr2->name));
 
 }
 
 /* ---------------------------------------------------------------------- */
-struct element * Phreeqc::
-element_store(const char *element)
+class element* Phreeqc::
+element_store(const char * element)
 /* ---------------------------------------------------------------------- */
 {
-/*
- *   Function locates the string "element" in the hash table for elements.
- *
- *   If found, pointer to the appropriate element structure is returned.
- *
- *   If the string is not found, a new entry is made at the end of
- *   the elements array (position count_elements) and count_elements is
- *   incremented. A new entry is made in the hash table. Pointer to
- *   the new structure is returned.
- *
- *   Arguments:
- *      element    input, character string to be located or stored.
- *
- *   Returns:
- *      The address of an elt structure that contains the element data.
- */
-	int n;
-	struct element *elts_ptr;
-	ENTRY item, *found_item;
-	char token[MAX_LENGTH];
-/*
- *   Search list
- */
-	strcpy(token, element);
-
-	item.key = token;
-	item.data = NULL;
-	found_item = hsearch_multi(elements_hash_table, item, FIND);
-	if (found_item != NULL)
+	/*
+	 *   Function locates the string "element" in the map for elements.
+	 *
+	 *   If found, pointer to the appropriate element structure is returned.
+	 *
+	 *   If the string is not found, a new entry is made at the end of
+	 *   the elements array (position count_elements) and count_elements is
+	 *   incremented. Pointer to the new structure is returned.
+	 *
+	 *   Arguments:
+	 *      element    input, std::string to be located or stored.
+	 *
+	 *   Returns:
+	 *      The address of an elt structure that contains the element data.
+	 */
+	/*
+	 *   Search list
+	 */
+	std::map<std::string, class element *>::const_iterator it;
+	it = elements_map.find(element);
+	if (it != elements_map.end())
 	{
-		elts_ptr = (struct element *) (found_item->data);
-		return (elts_ptr);
+		return (it->second);
 	}
-/*
- *   Save new elt structure and return pointer to it
- */
-	/* make sure there is space in elements */
-	elements[count_elements] =
-		(struct element *) PHRQ_malloc((size_t) sizeof(struct element));
-	if (elements[count_elements] == NULL)
-		malloc_error();
-	/* set name pointer in elements structure */
-	elements[count_elements]->name = string_hsave(token);
-	/* set return value */
-	elements[count_elements]->master = NULL;
-	elements[count_elements]->primary = NULL;
-	elements[count_elements]->gfw = 0.0;
-	n = count_elements++;
-	if (count_elements >= max_elements)
-	{
-		space((void **) ((void *) &elements), count_elements, &max_elements,
-			  sizeof(struct element *));
-	}
-/*
- *   Update hash table
- */
-	item.key = elements[n]->name;
-	item.data = (void *) elements[n];
-	found_item = hsearch_multi(elements_hash_table, item, ENTER);
-	if (found_item == NULL)
-	{
-		error_string = sformatf( "Hash table error in element_store.");
-		error_msg(error_string, CONTINUE);
-	}
-	return (elements[n]);
+	/*
+	 *   Save new element structure and return pointer to it
+	 */
+	class element *elt_ptr = new class element;
+	elt_ptr->name = string_hsave(element);
+	elt_ptr->master = NULL;
+	elt_ptr->primary = NULL;
+	elt_ptr->gfw = 0.0;
+	elements.push_back(elt_ptr);
+	elements_map[element] = elt_ptr;
+	return (elt_ptr);
 }
-
 /* **********************************************************************
  *
  *   Routines related to structure "elt_list"
  *
  * ********************************************************************** */
+ /* ---------------------------------------------------------------------- */
+int Phreeqc::
+add_elt_list(const cxxNameDouble& nd, LDBLE coef)
+/* ---------------------------------------------------------------------- */
+{
+	cxxNameDouble::const_iterator cit = nd.begin();
+	for (; cit != nd.end(); cit++)
+	{
+		if (count_elts >= (int)elt_list.size())
+		{
+			elt_list.resize(count_elts + 1);
+		}
+		elt_list[count_elts].elt = element_store(cit->first.c_str());
+		elt_list[count_elts].coef = cit->second * coef;
+		count_elts++;
+	}
+	return (OK);
+}
+int Phreeqc::
+add_elt_list(const std::vector<class elt_list>& el, double coef)
+/* ---------------------------------------------------------------------- */
+{
+	const class elt_list* elt_list_ptr = &el[0];
+
+	for (; elt_list_ptr->elt != NULL; elt_list_ptr++)
+	{
+		if (count_elts >= elt_list.size())
+		{
+			elt_list.resize(count_elts + 1);
+		}
+		elt_list[count_elts].elt = elt_list_ptr->elt;
+		elt_list[count_elts].coef = elt_list_ptr->coef * coef;
+		count_elts++;
+	}
+	return (OK);
+}
+/* ---------------------------------------------------------------------- */
+int Phreeqc::
+change_hydrogen_in_elt_list(LDBLE charge)
+/* ---------------------------------------------------------------------- */
+{
+	int j;
+	int found_h, found_o;
+	LDBLE coef_h, coef_o, coef;
+	found_h = -1;
+	found_o = -1;
+	coef_h = 0.0;
+	coef_o = 0.0;
+	elt_list_combine();
+	for (j = 0; j < count_elts; j++)
+	{
+		if (strcmp(elt_list[j].elt->name, "H") == 0)
+		{
+			found_h = j;
+			coef_h = elt_list[j].coef;
+		}
+		else if (strcmp(elt_list[j].elt->name, "O") == 0)
+		{
+			found_o = j;
+			coef_o = elt_list[j].coef;
+		}
+	}
+	coef = coef_h - 2 * coef_o - charge;
+	if (found_h < 0 && found_o < 0)
+		return (OK);
+	if (found_h >= 0 && found_o < 0)
+		return (OK);
+	if (found_h < 0 && found_o >= 0)
+	{
+		elt_list[count_elts].elt = s_hplus->primary->elt;
+		elt_list[count_elts].coef = coef;
+		count_elts++;
+		elt_list_combine();
+		return (OK);
+	}
+	elt_list[found_h].coef = coef;
+	return (OK);
+}
 /* ---------------------------------------------------------------------- */
 int Phreeqc::
 elt_list_combine(void)
@@ -530,15 +478,17 @@ elt_list_combine(void)
 {
 	int i, j;
 
-	if (count_elts < 1)
-	{
-		output_msg("elt_list_combine: How did this happen?\n");
-		return (ERROR);
-	}
-	if (count_elts == 1)
+	//if (count_elts < 1)
+	//{
+	//	output_msg("elt_list_combine: How did this happen?\n");
+	//	return (ERROR);
+	//}
+	if (count_elts <= 1)
 	{
 		return (OK);
 	}
+	qsort(&elt_list[0], count_elts,
+		sizeof(class elt_list), Phreeqc::elt_list_compare);
 	j = 0;
 	for (i = 1; i < count_elts; i++)
 	{
@@ -559,163 +509,88 @@ elt_list_combine(void)
 	count_elts = j + 1;
 	return (OK);
 }
-
 /* ---------------------------------------------------------------------- */
 int Phreeqc::
-elt_list_compare(const void *ptr1, const void *ptr2)
+elt_list_compare(const void* ptr1, const void* ptr2)
 /* ---------------------------------------------------------------------- */
 {
-	const struct elt_list *a, *b;
+	const class elt_list* a, * b;
 
-	a = (const struct elt_list *) ptr1;
-	b = (const struct elt_list *) ptr2;
+	a = (const class elt_list*)ptr1;
+	b = (const class elt_list*)ptr2;
 	return (strncmp(a->elt->name, b->elt->name, MAX_LENGTH));
 }
-
 /* ---------------------------------------------------------------------- */
-struct elt_list * Phreeqc::
-elt_list_dup(struct elt_list *elt_list_ptr_old)
+std::vector<class elt_list> Phreeqc::
+elt_list_internal_copy(const std::vector<class elt_list>& el)
 /* ---------------------------------------------------------------------- */
 {
-/*
- *  Duplicates the elt_list structure pointed to by elt_list_ptr_old.
- */
-	int i, count_totals;
-	struct elt_list *elt_list_ptr_new;
-/*
- *   Count totals data and copy
- */
-	if (elt_list_ptr_old == NULL)
-		return (NULL);
-	for (i = 0; elt_list_ptr_old[i].elt != NULL; i++);
-	count_totals = i;
-/*
- *   Malloc space and store element data
- */
-	elt_list_ptr_new =
-		(struct elt_list *) PHRQ_malloc((size_t) (count_totals + 1) *
-										sizeof(struct elt_list));
-	if (elt_list_ptr_new == NULL)
-		malloc_error();
-	memcpy(elt_list_ptr_new, elt_list_ptr_old,
-		   (size_t) (count_totals + 1) * sizeof(struct elt_list));
-	return (elt_list_ptr_new);
-}
+	std::vector<class elt_list> new_elt_list;
+	if (el.size() == 0) return new_elt_list;
+	const class elt_list* elt_list_ptr = &el[0];
 
-/* ---------------------------------------------------------------------- */
-int Phreeqc::
-elt_list_print(struct elt_list *elt_list_ptr)
-/* ---------------------------------------------------------------------- */
-{
-/*
- *  Duplicates the elt_list structure pointed to by elt_list_ptr_old.
- */
-	int i;
-/*
- *   Debug print for element list
- */
-	if (elt_list_ptr == NULL)
-		return (ERROR);
-	output_msg(sformatf( "Elt_list\n"));
-	for (i = 0; elt_list_ptr[i].elt != NULL; i++)
+	new_elt_list.resize(el.size());
+	size_t count = 0;
+	for (; elt_list_ptr->elt != NULL; elt_list_ptr++)
 	{
-		output_msg(sformatf( "\t%s\t%e\n", elt_list_ptr[i].elt->name,
-				   (double) elt_list_ptr[i].coef));
+		new_elt_list[count].elt = element_store(elt_list_ptr->elt->name);
+		new_elt_list[count].coef = elt_list_ptr->coef;
+		count++;
 	}
-	return (OK);
+	new_elt_list[count].elt = NULL;
+	return new_elt_list;
 }
+/* ---------------------------------------------------------------------- */
+std::vector<class elt_list> Phreeqc::
+elt_list_vsave(void)
+/* ---------------------------------------------------------------------- */
+{
+	/*
+	 *   Takes data from work space elt_list, allocates a new elt_list structure,
+	 *   copies data from work space to new structure, and returns pointer to
+	 *   new structure.
+	 */
+	size_t j;
+	std::vector<class elt_list> new_elt_list;
+	/*
+	 *   Sort elements in reaction and combine
+	 */
+	elt_list_combine();
+	/*
+	 *   Malloc space and store element data
+	 */
+	new_elt_list.resize(count_elts + 1);
+	for (j = 0; j < count_elts; j++)
+	{
+		new_elt_list[j].elt = elt_list[j].elt;
+		new_elt_list[j].coef = elt_list[j].coef;
+	}
+	new_elt_list[count_elts].elt = NULL;
+	return new_elt_list;
+}
+
 /* ---------------------------------------------------------------------- */
 cxxNameDouble Phreeqc::
 elt_list_NameDouble(void)
 /* ---------------------------------------------------------------------- */
 {
-/*
- *   Takes data from work space elt_list, makes NameDouble
- */
+	/*
+	 *   Takes data from work space elt_list, makes NameDouble
+	 */
 	cxxNameDouble nd;
-	for(int i = 0; i < count_elts; i++)
+	for (int i = 0; i < count_elts; i++)
 	{
 		nd.add(elt_list[i].elt->name, elt_list[i].coef);
 	}
 	return (nd);
 }
-/* ---------------------------------------------------------------------- */
-struct elt_list * Phreeqc::
-elt_list_save(void)
-/* ---------------------------------------------------------------------- */
-{
-/*
- *   Takes data from work space elt_list, allocates a new elt_list structure,
- *   copies data from work space to new structure, and returns pointer to
- *   new structure.
- */
-	int j;
-	struct elt_list *elt_list_ptr;
-/*
- *   Sort elements in reaction and combine
- */
-	if (count_elts > 0)
-	{
-		qsort(elt_list, (size_t) count_elts,
-			  (size_t) sizeof(struct elt_list), elt_list_compare);
-		elt_list_combine();
-	}
-/*
- *   Malloc space and store element data
- */
-	elt_list_ptr =
-		(struct elt_list *) PHRQ_malloc((size_t) (count_elts + 1) *
-										sizeof(struct elt_list));
-	if (elt_list_ptr == NULL)
-	{
-		malloc_error();
-	}
-	else
-	{
-		for (j = 0; j < count_elts; j++)
-		{
-			elt_list_ptr[j].elt = elt_list[j].elt;
-			elt_list_ptr[j].coef = elt_list[j].coef;
-		}
-		elt_list_ptr[count_elts].elt = NULL;
-	}
-	return (elt_list_ptr);
-}
-/* ---------------------------------------------------------------------- */
-struct elt_list * Phreeqc::
-NameDouble2elt_list(const cxxNameDouble &nd)
-/* ---------------------------------------------------------------------- */
-{
-/*
- *   Takes NameDouble allocates space and fills new elt_list struct
- */
-	struct elt_list *elt_list_ptr = (struct elt_list *) PHRQ_malloc((nd.size() + 1) * sizeof(struct elt_list));
-	if (elt_list_ptr == NULL)
-	{
-		malloc_error();
-	}
-	else
-	{
-		cxxNameDouble::const_iterator it = nd.begin();
-		int i = 0;
-		for( ; it != nd.end(); it++)
-		{
-			elt_list_ptr[i].elt = element_store(it->first.c_str());
-			elt_list_ptr[i].coef = it->second;
-			i++;
-		}
-		elt_list_ptr[i].elt = NULL;
-		elt_list_ptr[i].coef = 0;
-	}
-	return (elt_list_ptr);
-}
 /* **********************************************************************
  *
  *   Routines related to structure "inverse"
  *
  * ********************************************************************** */
 /* ---------------------------------------------------------------------- */
-struct inverse * Phreeqc::
+class inverse * Phreeqc::
 inverse_alloc(void)
 /* ---------------------------------------------------------------------- */
 /*
@@ -727,103 +602,18 @@ inverse_alloc(void)
  *      return: OK
  */
 {
-	struct inverse *inverse_ptr = NULL;
-
-	count_inverse++;
-	inverse =
-		(struct inverse *) PHRQ_realloc(inverse,
-										(size_t) count_inverse *
-										sizeof(struct inverse));
-	if (inverse == NULL)
-	{
-		malloc_error();
-		return inverse_ptr;
-	}
-	inverse_ptr = &(inverse[count_inverse - 1]);
+	class inverse *inverse_ptr = NULL;
+	inverse.resize(count_inverse + 1);
+	inverse_ptr = &(inverse[count_inverse++]);
 /*
  *   Initialize variables
  */
 	inverse_ptr->description = NULL;
-	inverse_ptr->count_uncertainties = 0;
 	inverse_ptr->count_solns = 0;
-	inverse_ptr->count_elts = 0;
-	inverse_ptr->count_isotopes = 0;
-	inverse_ptr->count_i_u = 0;
-	inverse_ptr->count_phases = 0;
-	inverse_ptr->count_force_solns = 0;
 /*
  *   allocate space for pointers in structure to NULL
  */
-
-	inverse_ptr->uncertainties =
-		(LDBLE *) PHRQ_malloc((size_t) sizeof(LDBLE));
-	if (inverse_ptr->uncertainties == NULL)
-	{
-		malloc_error();
-		return inverse_ptr;
-	}
-
-	inverse_ptr->ph_uncertainties =
-		(LDBLE *) PHRQ_malloc((size_t) sizeof(LDBLE));
-	if (inverse_ptr->ph_uncertainties == NULL)
-	{
-		malloc_error();
-		return inverse_ptr;
-	}
-
-	inverse_ptr->force_solns = (int *) PHRQ_malloc((size_t) sizeof(int));
-	if (inverse_ptr->force_solns == NULL)
-	{
-		malloc_error();
-		return inverse_ptr;
-	}
-
-	inverse_ptr->dalk_dph = NULL;
-	inverse_ptr->dalk_dc = NULL;
-
-	inverse_ptr->solns = NULL;
-
-	inverse_ptr->elts =
-		(struct inv_elts *) PHRQ_malloc((size_t) sizeof(struct inv_elts));
-	if (inverse_ptr->elts == NULL)
-	{
-		malloc_error();
-		return inverse_ptr;
-	}
-	inverse_ptr->elts[0].name = NULL;
-	inverse_ptr->elts[0].uncertainties = NULL;
-
-	inverse_ptr->isotopes =
-		(struct inv_isotope *) PHRQ_malloc((size_t)
-										   sizeof(struct inv_isotope));
-	if (inverse_ptr->isotopes == NULL)
-	{
-		malloc_error();
-		return inverse_ptr;
-	}
-	inverse_ptr->isotopes[0].isotope_name = NULL;
-	inverse_ptr->isotopes[0].isotope_number = 0;
-	inverse_ptr->isotopes[0].elt_name = NULL;
-
-	inverse_ptr->i_u =
-		(struct inv_isotope *) PHRQ_malloc((size_t)
-										   sizeof(struct inv_isotope));
-	if (inverse_ptr->i_u == NULL)
-	{
-		malloc_error();
-		return inverse_ptr;
-	}
-	inverse_ptr->i_u[0].isotope_name = NULL;
-	inverse_ptr->i_u[0].isotope_number = 0;
-	inverse_ptr->i_u[0].elt_name = NULL;
-
-	inverse_ptr->phases =
-		(struct inv_phases *) PHRQ_malloc((size_t) sizeof(struct inv_phases));
-	if (inverse_ptr->phases == NULL)
-	{
-		malloc_error();
-		return inverse_ptr;
-	}
+	inverse_ptr->count_solns = 0;
 
 	return (inverse_ptr);
 }
@@ -836,11 +626,11 @@ inverse_compare(const void *ptr1, const void *ptr2)
 /*
  *   Compare inverse values for n_user
  */
-	const struct inverse *nptr1;
-	const struct inverse *nptr2;
+	const class inverse *nptr1;
+	const class inverse *nptr2;
 
-	nptr1 = (const struct inverse *) ptr1;
-	nptr2 = (const struct inverse *) ptr2;
+	nptr1 = (const class inverse *) ptr1;
+	nptr2 = (const class inverse *) ptr2;
 	if (nptr1->n_user > nptr2->n_user)
 		return (1);
 	if (nptr1->n_user < nptr2->n_user)
@@ -859,21 +649,15 @@ inverse_delete(int i)
  *   Input: i, number of inverse struct to delete
  *   Return: OK
  */
-	int j;
-
 	inverse_free(&(inverse[i]));
-	for (j = i; j < (count_inverse - 1); j++)
-	{
-		memcpy((void *) &(inverse[j]), (void *) &(inverse[j + 1]),
-			   (size_t) sizeof(struct inverse));
-	}
+	inverse.erase(inverse.begin() + (size_t)i);
 	count_inverse--;
 	return (OK);
 }
 
 /* ---------------------------------------------------------------------- */
 int Phreeqc::
-inverse_free(struct inverse *inverse_ptr)
+inverse_free(class inverse *inverse_ptr)
 /* ---------------------------------------------------------------------- */
 {
 /*
@@ -884,57 +668,45 @@ inverse_free(struct inverse *inverse_ptr)
 	inverse_ptr->description =
 		(char *) free_check_null(inverse_ptr->description);
 /*   Free solns */
-	inverse_ptr->solns = (int *) free_check_null(inverse_ptr->solns);
+	inverse_ptr->solns.clear();
 
 /*   Free uncertainties */
-	inverse_ptr->uncertainties =
-		(LDBLE *) free_check_null(inverse_ptr->uncertainties);
-	inverse_ptr->ph_uncertainties =
-		(LDBLE *) free_check_null(inverse_ptr->ph_uncertainties);
+	inverse_ptr->uncertainties.clear();
+	inverse_ptr->ph_uncertainties.clear();
 
 /*   Free force_solns */
-	inverse_ptr->force_solns =
-		(int *) free_check_null(inverse_ptr->force_solns);
+	inverse_ptr->force_solns.clear();
 
 /*   Free elts */
-	for (i = 0; i < inverse_ptr->count_elts; i++)
+	for (i = 0; i < inverse_ptr->elts.size(); i++)
 	{
-		inverse_ptr->elts[i].uncertainties =
-			(LDBLE *) free_check_null(inverse_ptr->elts[i].uncertainties);
+		inverse_ptr->elts[i].uncertainties.clear();
 	};
-	inverse_ptr->elts =
-		(struct inv_elts *) free_check_null(inverse_ptr->elts);
+	inverse_ptr->elts.clear();
 
 /*   Free isotopes */
-	for (i = 0; i < inverse_ptr->count_isotopes; i++)
+	for (i = 0; i < inverse_ptr->isotopes.size(); i++)
 	{
-		inverse_ptr->isotopes[i].uncertainties =
-			(LDBLE *) free_check_null(inverse_ptr->isotopes[i].uncertainties);
+		inverse_ptr->isotopes[i].uncertainties.clear();
 	};
-	inverse_ptr->isotopes =
-		(struct inv_isotope *) free_check_null(inverse_ptr->isotopes);
+	inverse_ptr->isotopes.clear();
 
-	for (i = 0; i < inverse_ptr->count_i_u; i++)
+	for (i = 0; i < inverse_ptr->i_u.size(); i++)
 	{
-		inverse_ptr->i_u[i].uncertainties =
-			(LDBLE *) free_check_null(inverse_ptr->i_u[i].uncertainties);
+		inverse_ptr->i_u[i].uncertainties.clear();
 	};
-	inverse_ptr->i_u =
-		(struct inv_isotope *) free_check_null(inverse_ptr->i_u);
+	inverse_ptr->i_u.clear();
 
 /*   Free phases */
-	for (i = 0; i < inverse_ptr->count_phases; i++)
+	for (i = 0; i < inverse_ptr->phases.size(); i++)
 	{
-		inverse_ptr->phases[i].isotopes =
-			(struct isotope *) free_check_null(inverse_ptr->phases[i].
-											   isotopes);
+		inverse_ptr->phases[i].isotopes.clear();
 	}
-	inverse_ptr->phases =
-		(struct inv_phases *) free_check_null(inverse_ptr->phases);
+	inverse_ptr->phases.clear();
 
 /*   Free carbon derivatives */
-	inverse_ptr->dalk_dph = (LDBLE *) free_check_null(inverse_ptr->dalk_dph);
-	inverse_ptr->dalk_dc = (LDBLE *) free_check_null(inverse_ptr->dalk_dc);
+	inverse_ptr->dalk_dph.clear(); 
+	inverse_ptr->dalk_dc.clear();
 
 	return (OK);
 }
@@ -945,10 +717,10 @@ inverse_isotope_compare(const void *ptr1, const void *ptr2)
 /* ---------------------------------------------------------------------- */
 {
 	int i;
-	const struct inv_isotope *iso_ptr1, *iso_ptr2;
+	const class inv_isotope *iso_ptr1, *iso_ptr2;
 
-	iso_ptr1 = (const struct inv_isotope *) ptr1;
-	iso_ptr2 = (const struct inv_isotope *) ptr2;
+	iso_ptr1 = (const class inv_isotope *) ptr1;
+	iso_ptr2 = (const class inv_isotope *) ptr2;
 	i = strcmp_nocase(iso_ptr1->elt_name, iso_ptr2->elt_name);
 	if (i != 0)
 		return (i);
@@ -964,7 +736,7 @@ inverse_isotope_compare(const void *ptr1, const void *ptr2)
 }
 
 /* ---------------------------------------------------------------------- */
-struct inverse * Phreeqc::
+class inverse * Phreeqc::
 inverse_search(int n_user, int *n)
 /* ---------------------------------------------------------------------- */
 {
@@ -1002,10 +774,10 @@ inverse_sort(void)
 /*
  *   Sort array of inverse structures
  */
-	if (count_inverse > 0)
+	if (count_inverse > 1)
 	{
-		qsort(inverse, (size_t) count_inverse,
-			  (size_t) sizeof(struct inverse), inverse_compare);
+		qsort(&inverse[0], (size_t) count_inverse,
+			  sizeof(class inverse), inverse_compare);
 	}
 	return (OK);
 }
@@ -1016,7 +788,7 @@ inverse_sort(void)
  *
  * ********************************************************************** */
 /* ---------------------------------------------------------------------- */
-struct master * Phreeqc::
+class master * Phreeqc::
 master_alloc(void)
 /* ---------------------------------------------------------------------- */
 /*
@@ -1025,10 +797,7 @@ master_alloc(void)
  *      return: pointer to a master structure
  */
 {
-	struct master *ptr;
-	ptr = (struct master *) PHRQ_malloc(sizeof(struct master));
-	if (ptr == NULL)
-		malloc_error();
+	class master *ptr = new class master;
 /*
  *   set pointers in structure to NULL
  */
@@ -1049,8 +818,6 @@ master_alloc(void)
 	ptr->gfw_formula = NULL;
 	ptr->unknown = NULL;
 	ptr->s = NULL;
-	ptr->rxn_primary = NULL;
-	ptr->rxn_secondary = NULL;
 	ptr->pe_rxn = NULL;
 	ptr->minor_isotope = FALSE;
 	return (ptr);
@@ -1058,7 +825,7 @@ master_alloc(void)
 
 /* ---------------------------------------------------------------------- */
 int Phreeqc::
-master_delete(char *ptr)
+master_delete(const char* cptr)
 /* ---------------------------------------------------------------------- */
 {
 /*
@@ -1071,22 +838,18 @@ master_delete(char *ptr)
  *	TRUE if master species was deleted.
  *	FALSE if master species was not found.
  */
-	int j, n;
+	int n;
 
-	if (master_search(ptr, &n) == NULL)
+	if (master_search(cptr, &n) == NULL)
 		return (FALSE);
 	master_free(master[n]);
-	for (j = n; j < (count_master - 1); j++)
-	{
-		master[j] = master[j + 1];
-	}
-	count_master--;
+	master.erase(master.begin() + n);
 	return (TRUE);
 }
 
 /* ---------------------------------------------------------------------- */
 int Phreeqc::
-master_free(struct master *master_ptr)
+master_free(class master *master_ptr)
 /* ---------------------------------------------------------------------- */
 {
 /*
@@ -1095,43 +858,38 @@ master_free(struct master *master_ptr)
  */
 	if (master_ptr == NULL)
 		return (ERROR);
-	rxn_free(master_ptr->rxn_primary);
-	rxn_free(master_ptr->rxn_secondary);
-	master_ptr = (struct master *) free_check_null(master_ptr);
+	delete master_ptr;
 	return (OK);
 }
 
 /* ---------------------------------------------------------------------- */
-struct master * Phreeqc::
-master_bsearch(const char *ptr)
+class master * Phreeqc::
+master_bsearch(const char* cptr)
 /* ---------------------------------------------------------------------- */
 {
 /*
  *   Uses binary search. Assumes master is in sort order.
- *   Find master species for string (*ptr) containing name of element or valence state.
+ *   Find master species for string (*cptr) containing name of element or valence state.
  *
- *   Input: ptr    pointer to string containing element name
+ *   Input: cptr    pointer to string containing element name
  *
- *   Return: pointer to master structure containing name ptr or NULL.
+ *   Return: pointer to master structure containing name cptr or NULL.
  */
 	void *void_ptr;
-	if (count_master == 0)
+	if (master.size() == 0)
 	{
 		return (NULL);
 	}
-	void_ptr = bsearch((const char *) ptr,
-					   (char *) master,
-					   (unsigned) count_master,
-					   sizeof(struct master *), master_compare_string);
+	void_ptr = bsearch((const char *) cptr,
+					   (char *) &master[0],
+					   master.size(),
+					   sizeof(class master *), master_compare_string);
 	if (void_ptr == NULL)
 	{
-		char * dup = string_duplicate(ptr);
-		replace("(+","(", dup);
-		void_ptr = bsearch((const char *) dup,
-			(char *) master,
-			(unsigned) count_master,
-			sizeof(struct master *), master_compare_string);
-		dup = (char *) free_check_null(dup);
+		void_ptr = bsearch(cptr,
+			(char*)&master[0],
+			master.size(),
+			sizeof(class master*), master_compare_string);
 	}
 	if (void_ptr == NULL)
 	{
@@ -1139,7 +897,7 @@ master_bsearch(const char *ptr)
 	}
 	else
 	{
-		return (*(struct master **) void_ptr);
+		return (*(class master **) void_ptr);
 	}
 }
 
@@ -1149,10 +907,10 @@ master_compare_string(const void *ptr1, const void *ptr2)
 /* ---------------------------------------------------------------------- */
 {
 	const char *string_ptr;
-	const struct master *master_ptr;
+	const class master *master_ptr;
 
 	string_ptr = (const char *) ptr1;
-	master_ptr = *(const struct master **) ptr2;
+	master_ptr = *(const class master **) ptr2;
 	return (strcmp_nocase(string_ptr, master_ptr->elt->name));
 }
 
@@ -1161,48 +919,48 @@ int Phreeqc::
 master_compare(const void *ptr1, const void *ptr2)
 /* ---------------------------------------------------------------------- */
 {
-	const struct master *master_ptr1, *master_ptr2;
-	master_ptr1 = *(const struct master **) ptr1;
-	master_ptr2 = *(const struct master **) ptr2;
+	const class master *master_ptr1, *master_ptr2;
+	master_ptr1 = *(const class master **) ptr1;
+	master_ptr2 = *(const class master **) ptr2;
 	return (strcmp_nocase(master_ptr1->elt->name, master_ptr2->elt->name));
 }
 
 /* ---------------------------------------------------------------------- */
-struct master * Phreeqc::
-master_bsearch_primary(const char *ptr)
+class master * Phreeqc::
+master_bsearch_primary(const char* cptr)
 /* ---------------------------------------------------------------------- */
 {
 /*
- *   Find primary master species for first element in the string, ptr.
+ *   Find primary master species for first element in the string, cptr.
  *   Uses binary search. Assumes master is in sort order.
  */
 	int l;
-	char *ptr1;
-	char elt[MAX_LENGTH];
-	struct master *master_ptr_primary;
+	const char* cptr1;
+	class master *master_ptr_primary;
 /*
  *   Find element name
  */
-	char * temp_name = string_duplicate(ptr);
-	ptr1 = temp_name;
-	get_elt(&ptr1, elt, &l);
-	free_check_null(temp_name);
-/*
- *   Search master species list
- */
-	master_ptr_primary = master_bsearch(elt);
+	cptr1 = cptr;
+	{
+		std::string elt;
+		get_elt(&cptr1, elt, &l);
+		/*
+		 *   Search master species list
+		 */
+		master_ptr_primary = master_bsearch(elt.c_str());
+	}
 	if (master_ptr_primary == NULL)
 	{
 		input_error++;
 		error_string = sformatf(
-				"Could not find primary master species for %s.", ptr);
+				"Could not find primary master species for %s.", cptr);
 		error_msg(error_string, CONTINUE);
 	}
 	return (master_ptr_primary);
 }
 /* ---------------------------------------------------------------------- */
-struct master * Phreeqc::
-master_bsearch_secondary(char *ptr)
+class master * Phreeqc::
+master_bsearch_secondary(const char* cptr)
 /* ---------------------------------------------------------------------- */
 {
 /*
@@ -1210,24 +968,23 @@ master_bsearch_secondary(char *ptr)
  *   i.e. S(6) for S.
  */
 	int l;
-	char *ptr1;
-	char elt[MAX_LENGTH];
-	struct master *master_ptr_primary, *master_ptr=NULL, *master_ptr_secondary=NULL;
-	int j;
+	const char* cptr1;
+	std::string elt;
+	class master *master_ptr_primary, *master_ptr=NULL, *master_ptr_secondary=NULL;
 /*
  *   Find element name
  */
-	ptr1 = ptr;
-	get_elt(&ptr1, elt, &l);
+	cptr1 = cptr;
+	get_elt(&cptr1, elt, &l);
 /*
  *   Search master species list
  */
-	master_ptr_primary = master_bsearch(elt);
+	master_ptr_primary = master_bsearch(elt.c_str());
 	if (master_ptr_primary == NULL)
 	{
 		input_error++;
 		error_string = sformatf(
-				"Could not find primary master species for %s.", ptr);
+				"Could not find primary master species for %s.", cptr);
 		error_msg(error_string, CONTINUE);
 	}
 /*
@@ -1235,8 +992,8 @@ master_bsearch_secondary(char *ptr)
 */
 	if (master_ptr_primary)
 	{
-		if ((master_ptr_primary->number >= count_master - 1) || 
-			(master[master_ptr_primary->number + 1]->elt->primary != master_ptr_primary))
+		if ((master_ptr_primary->number >= (int)master.size() - 1) || 
+			(master[(size_t)master_ptr_primary->number + 1]->elt->primary != master_ptr_primary))
 		{
 			return(master_ptr_primary);
 		}
@@ -1244,7 +1001,7 @@ master_bsearch_secondary(char *ptr)
 		*  Find secondary master with same species as primary
 		*/
 		master_ptr = NULL;
-		for (j = master_ptr_primary->number + 1; j < count_master; j++)
+		for (size_t j = master_ptr_primary->number + 1; j < master.size(); j++)
 		{
 			if (master[j]->s == master_ptr_primary->s)
 			{
@@ -1263,7 +1020,7 @@ master_bsearch_secondary(char *ptr)
 	{		
 		input_error++;
 		error_string = sformatf(
-				"Could not find secondary master species for %s.", ptr);
+				"Could not find secondary master species for %s.", cptr);
 		error_msg(error_string, STOP);
 	}
 
@@ -1271,24 +1028,24 @@ master_bsearch_secondary(char *ptr)
 	return (master_ptr_secondary);
 }
 /* ---------------------------------------------------------------------- */
-struct master * Phreeqc::
-master_search(char *ptr, int *n)
+class master * Phreeqc::
+master_search(const char* cptr, int *n)
 /* ---------------------------------------------------------------------- */
 {
 /*
- *   Linear search of master to find master species in string, ptr.
+ *   Linear search of master to find master species in string, cptr.
  *   Returns pointer if found. n contains position in array master.
  *   Returns NULL if not found.
  */
 	int i;
-	struct master *master_ptr;
+	class master *master_ptr;
 /*
  *   Search master species list
  */
 	*n = -999;
-	for (i = 0; i < count_master; i++)
+	for (i = 0; i < (int)master.size(); i++)
 	{
-		if (strcmp(ptr, master[i]->elt->name) == 0)
+		if (strcmp(cptr, master[i]->elt->name) == 0)
 		{
 			*n = i;
 			master_ptr = master[i];
@@ -1303,7 +1060,7 @@ master_search(char *ptr, int *n)
  *
  * ********************************************************************** */
 /* ---------------------------------------------------------------------- */
-struct phase * Phreeqc::
+class phase * Phreeqc::
 phase_alloc(void)
 /* ---------------------------------------------------------------------- */
 {
@@ -1312,13 +1069,11 @@ phase_alloc(void)
  *      arguments: void
  *      return: pointer to new phase structure
  */
-	struct phase *phase_ptr;
+	class phase *phase_ptr;
 /*
  *   Allocate space
  */
-	phase_ptr = (struct phase *) PHRQ_malloc(sizeof(struct phase));
-	if (phase_ptr == NULL)
-		malloc_error();
+	phase_ptr = new class phase;
 /*
  *   Initialize space
  */
@@ -1334,9 +1089,9 @@ phase_compare(const void *ptr1, const void *ptr2)
 /*
  *   Compares names of phases for sort
  */
-	const struct phase *phase_ptr1, *phase_ptr2;
-	phase_ptr1 = *(const struct phase **) ptr1;
-	phase_ptr2 = *(const struct phase **) ptr2;
+	const class phase *phase_ptr1, *phase_ptr2;
+	phase_ptr1 = *(const class phase **) ptr1;
+	phase_ptr2 = *(const class phase **) ptr2;
 	return (strcmp_nocase(phase_ptr1->name, phase_ptr2->name));
 }
 
@@ -1346,9 +1101,9 @@ phase_compare_string(const void *ptr1, const void *ptr2)
 /* ---------------------------------------------------------------------- */
 {
 	const char *char_ptr;
-	const struct phase *phase_ptr;
+	const class phase *phase_ptr;
 	char_ptr = (const char *) ptr1;
-	phase_ptr = *(const struct phase **) ptr2;
+	phase_ptr = *(const class phase **) ptr2;
 	return (strcmp_nocase(char_ptr, phase_ptr->name));
 }
 
@@ -1363,21 +1118,14 @@ phase_delete(int i)
  *   Input: i, number of phase
  *   Return: OK
  */
-	int j;
-
 	phase_free(phases[i]);
-	phases[i] = (struct phase *) free_check_null(phases[i]);
-	for (j = i; j < (count_phases - 1); j++)
-	{
-		phases[j] = phases[j + 1];
-	}
-	count_phases--;
+	phases.erase(phases.begin() + (size_t)i);
 	return (OK);
 }
 
 /* ---------------------------------------------------------------------- */
 int Phreeqc::
-phase_free(struct phase *phase_ptr)
+phase_free(class phase *phase_ptr)
 /* ---------------------------------------------------------------------- */
 {
 /*
@@ -1387,25 +1135,19 @@ phase_free(struct phase *phase_ptr)
  */
 	if (phase_ptr == NULL)
 		return (ERROR);
-	phase_ptr->next_elt =
-		(struct elt_list *) free_check_null(phase_ptr->next_elt);
-	phase_ptr->next_sys_total =
-		(struct elt_list *) free_check_null(phase_ptr->next_sys_total);
-	rxn_free(phase_ptr->rxn);
-	rxn_free(phase_ptr->rxn_s);
-	rxn_free(phase_ptr->rxn_x);
-	phase_ptr->add_logk =
-		(struct name_coef *) free_check_null(phase_ptr->add_logk);
+	phase_ptr->next_elt.clear();
+	phase_ptr->next_sys_total.clear();;
+	phase_ptr->add_logk.clear(); 
 	return (OK);
 }
 
 /* ---------------------------------------------------------------------- */
-struct phase * Phreeqc::
-phase_bsearch(const char *ptr, int *j, int print)
+class phase * Phreeqc::
+phase_bsearch(const char* cptr, int *j, int print)
 /* ---------------------------------------------------------------------- */
 {
 /*   Binary search the structure array "phases" for a name that is equal to
- *   ptr. Assumes array phases is in sort order.
+ *   cptr. Assumes array phases is in sort order.
  *
  *   Arguments:
  *      name  input, a character string to be located in phases.
@@ -1419,17 +1161,17 @@ phase_bsearch(const char *ptr, int *j, int print)
 	void *void_ptr;
 
 	void_ptr = NULL;
-	if (count_phases > 0)
+	if ((int)phases.size() > 0)
 	{
 		void_ptr = (void *)
-			bsearch((char *) ptr,
-					(char *) phases,
-					(size_t) count_phases,
-					(size_t) sizeof(struct phase *), phase_compare_string);
+			bsearch((char *) cptr,
+					(char *) &phases[0],
+					phases.size(),
+					sizeof(class phase *), phase_compare_string);
 	}
 	if (void_ptr == NULL && print == TRUE)
 	{
-		error_string = sformatf( "Could not find phase in list, %s.", ptr);
+		error_string = sformatf( "Could not find phase in list, %s.", cptr);
 		error_msg(error_string, CONTINUE);
 	}
 
@@ -1439,13 +1181,13 @@ phase_bsearch(const char *ptr, int *j, int print)
 		return (NULL);
 	}
 
-	*j = (int) ((struct phase **) void_ptr - phases);
-	return (*(struct phase **) void_ptr);
+	*j = (int) ((class phase **) void_ptr - &phases[0]);
+	return (*(class phase **) void_ptr);
 }
 
 /* ---------------------------------------------------------------------- */
  int Phreeqc::
-phase_init(struct phase *phase_ptr)
+phase_init(class phase *phase_ptr)
 /* ---------------------------------------------------------------------- */
 /*
  *   set pointers in phase structure to NULL
@@ -1460,8 +1202,7 @@ phase_init(struct phase *phase_ptr)
 	for (i = 0; i < MAX_LOG_K_INDICES; i++)
 		phase_ptr->logk[i] = 0.0;
 	phase_ptr->original_units = kjoules;
-	phase_ptr->count_add_logk = 0;
-	phase_ptr->add_logk = NULL;
+	phase_ptr->add_logk.clear();
 	phase_ptr->moles_x = 0;
 	phase_ptr->delta_max = 0;
 	phase_ptr->p_soln_x = 0;
@@ -1488,12 +1229,7 @@ phase_init(struct phase *phase_ptr)
 	phase_ptr->pr_si_f = 0;
 	phase_ptr->pr_in = false;
 	phase_ptr->type = SOLID;
-	phase_ptr->next_elt = NULL;
-	phase_ptr->next_sys_total = NULL;
 	phase_ptr->check_equation = TRUE;
-	phase_ptr->rxn = NULL;
-	phase_ptr->rxn_s = NULL;
-	phase_ptr->rxn_x = NULL;
 	phase_ptr->replaced = 0;
 	phase_ptr->in_system = 1;
 	phase_ptr->original_deltav_units = cm3_per_mol;
@@ -1501,19 +1237,18 @@ phase_init(struct phase *phase_ptr)
 }
 
 /* ---------------------------------------------------------------------- */
-struct phase * Phreeqc::
-phase_store(const char *name)
+class phase * Phreeqc::
+phase_store(const char *name_in)
 /* ---------------------------------------------------------------------- */
 {
 /*
- *   Function locates the string "name" in the hash table for phases.
+ *   Function locates the string "name" in the map for phases.
  *
  *   If found, pointer to the appropriate phase structure is returned.
  *
  *   If the string is not found, a new entry is made at the end of
- *   the phases array (position count_phases) and count_phases is
- *   incremented. A new entry is made in the hash table. Pointer to
- *   the new structure is returned.
+ *   the phases array (position count_phases), it is added to the map,
+ *   and the new structure is returned.
  *
  *   Arguments:
  *      name    input, character string to be located or stored.
@@ -1523,55 +1258,34 @@ phase_store(const char *name)
  *      If phase existed, it is reinitialized. The structure returned
  *      contains only the name of the phase.
  */
-	int n;
-	struct phase *phase_ptr;
-	ENTRY item, *found_item;
-	char token[MAX_LENGTH];
-	const char *ptr;
+	class phase *phase_ptr = NULL;
 /*
  *   Search list
  */
-
-	strcpy(token, name);
-	str_tolower(token);
-	ptr = string_hsave(token);
-
-	item.key = ptr;
-	item.data = NULL;
-	found_item = hsearch_multi(phases_hash_table, item, FIND);
-	if (found_item != NULL)
+	std::string name = name_in;
+	str_tolower(name);
+	std::map<std::string, class phase*>::iterator p_it =
+		phases_map.find(name);
+	if (p_it != phases_map.end())
 	{
-		phase_ptr = (struct phase *) (found_item->data);
+		phase_ptr = p_it->second;
 		phase_free(phase_ptr);
 		phase_init(phase_ptr);
-		phase_ptr->name = string_hsave(name);
+		phase_ptr->name = string_hsave(name_in);
 		return (phase_ptr);
 	}
 /*
  *   Make new phase structure and return pointer to it
  */
-	/* make sure there is space in phases */
-	n = count_phases++;
-	if (count_phases >= max_phases)
-	{
-		space((void **) ((void *) &phases), count_phases, &max_phases,
-			  sizeof(struct phase *));
-	}
+	size_t n = phases.size();
+	phases.resize(n + 1);
 	phases[n] = phase_alloc();
 	/* set name in phase structure */
-	phases[n]->name = string_hsave(name);
+	phases[n]->name = string_hsave(name_in);
 /*
- *   Update hash table
+ *   Update map
  */
-	item.key = ptr;
-	item.data = (void *) phases[n];
-	found_item = hsearch_multi(phases_hash_table, item, ENTER);
-	if (found_item == NULL)
-	{
-		error_string = sformatf( "Hash table error in phase_store.");
-		error_msg(error_string, CONTINUE);
-	}
-
+	phases_map[name] = phases[n];
 	return (phases[n]);
 }
 /* **********************************************************************
@@ -1580,12 +1294,12 @@ phase_store(const char *name)
  *
  * ********************************************************************** */
 /* ---------------------------------------------------------------------- */
-struct rate * Phreeqc::
-rate_bsearch(char *ptr, int *j)
+class rate * Phreeqc::
+rate_bsearch(const char* cptr, int *j)
 /* ---------------------------------------------------------------------- */
 {
 /*   Binary search the structure array "rates" for a name that is equal to
- *   ptr. Assumes array rates is in sort order.
+ *   cptr. Assumes array rates is in sort order.
  *
  *   Arguments:
  *      name  input, a character string to be located in rates.
@@ -1598,16 +1312,16 @@ rate_bsearch(char *ptr, int *j)
  */
 	void *void_ptr;
 
-	if (count_rates == 0)
+	if (rates.size() == 0)
 	{
 		*j = -1;
 		return (NULL);
 	}
 	void_ptr = (void *)
-		bsearch((char *) ptr,
-				(char *) rates,
-				(size_t) count_rates,
-				(size_t) sizeof(struct rate *), rate_compare_string);
+		bsearch((char *) cptr,
+				(char *) &rates[0],
+				rates.size(),
+				sizeof(class rate *), rate_compare_string);
 
 	if (void_ptr == NULL)
 	{
@@ -1615,8 +1329,8 @@ rate_bsearch(char *ptr, int *j)
 		return (NULL);
 	}
 
-	*j = (int) ((struct rate *) void_ptr - rates);
-	return ((struct rate *) void_ptr);
+	*j = (int) ((class rate *) void_ptr - &rates[0]);
+	return ((class rate *) void_ptr);
 }
 
 /* ---------------------------------------------------------------------- */
@@ -1627,9 +1341,9 @@ rate_compare(const void *ptr1, const void *ptr2)
 /*
  *   Compares names of rates for sort
  */
-	const struct rate *rate_ptr1, *rate_ptr2;
-	rate_ptr1 = *(const struct rate **) ptr1;
-	rate_ptr2 = *(const struct rate **) ptr2;
+	const class rate *rate_ptr1, *rate_ptr2;
+	rate_ptr1 = *(const class rate **) ptr1;
+	rate_ptr2 = *(const class rate **) ptr2;
 	return (strcmp_nocase(rate_ptr1->name, rate_ptr2->name));
 }
 
@@ -1639,15 +1353,15 @@ rate_compare_string(const void *ptr1, const void *ptr2)
 /* ---------------------------------------------------------------------- */
 {
 	const char *char_ptr;
-	const struct rate *rate_ptr;
+	const class rate *rate_ptr;
 	char_ptr = (const char *) ptr1;
-	rate_ptr = *(const struct rate **) ptr2;
+	rate_ptr = *(const class rate **) ptr2;
 	return (strcmp_nocase(char_ptr, rate_ptr->name));
 }
 
 /* ---------------------------------------------------------------------- */
 int Phreeqc::
-rate_free(struct rate *rate_ptr)
+rate_free(class rate *rate_ptr)
 /* ---------------------------------------------------------------------- */
 {
 /*
@@ -1659,7 +1373,7 @@ rate_free(struct rate *rate_ptr)
 
 	if (rate_ptr == NULL)
 		return (ERROR);
-	rate_ptr->commands = (char *) free_check_null(rate_ptr->commands);
+	rate_ptr->commands.clear();
 	if (rate_ptr->linebase != NULL)
 	{
 		char cmd[] = "new; quit";
@@ -1672,7 +1386,27 @@ rate_free(struct rate *rate_ptr)
 }
 
 /* ---------------------------------------------------------------------- */
-struct rate * Phreeqc::
+class rate * Phreeqc::
+rate_copy(const class rate *rate_ptr)
+/* ---------------------------------------------------------------------- */
+{
+	/*
+	*   Copies a rate to new allocated space
+	*/
+	if (rate_ptr == NULL)
+		return (NULL);
+	class rate* rate_new = new class rate;
+	rate_new->name = string_hsave(rate_ptr->name);
+	rate_new->commands = rate_ptr->commands;
+	rate_new->new_def = TRUE;
+	rate_new->linebase = NULL;
+	rate_new->varbase = NULL;
+	rate_new->loopbase = NULL;
+	return (rate_new);
+}
+
+/* ---------------------------------------------------------------------- */
+class rate * Phreeqc::
 rate_search(const char *name_in, int *n)
 /* ---------------------------------------------------------------------- */
 {
@@ -1704,7 +1438,7 @@ rate_search(const char *name_in, int *n)
 
 	int i;
 	*n = -1;
-	for (i = 0; i < count_rates; i++)
+	for (i = 0; i < (int)rates.size(); i++)
 	{
 		if (strcmp_nocase(rates[i].name, name) == 0)
 		{
@@ -1728,254 +1462,20 @@ rate_sort(void)
 /*
  *   Sort array of rate structures
  */
-	if (count_rates > 0)
+	if (rates.size() > 1)
 	{
-		qsort(rates, (size_t) count_rates, (size_t) sizeof(struct rate),
+		qsort(&rates[0], rates.size(), sizeof(class rate),
 			  rate_compare);
 	}
 	return (OK);
 }
-
-/* **********************************************************************
- *
- *   Routines related to structure "reaction", balanced chemical reactions
- *
- * ********************************************************************** */
-/* ---------------------------------------------------------------------- */
-struct reaction * Phreeqc::
-rxn_alloc(int ntokens)
-/* ---------------------------------------------------------------------- */
-{
-	int i;
-/*
- *   Allocates space to a rxn structure
- *      input: ntokens, number of tokens in reaction
- *      return: pointer to a species structure
- */
-	struct reaction *rxn_ptr;
-/*
- *   Malloc reaction structure
- */
-	rxn_ptr = (struct reaction *) PHRQ_malloc(sizeof(struct reaction));
-	if (rxn_ptr == NULL)
-		malloc_error();
-/*
- *   zero log k data
- */
-	for (i = 0; i < MAX_LOG_K_INDICES; i++)
-	{
-		rxn_ptr->logk[i] = 0.0;
-	}
-/*
- *   zero dz data
- */
-	for (i = 0; i < 3; i++)
-	{
-		rxn_ptr->dz[i] = 0.0;
-	}
-/*
- *   Malloc rxn_token structure
- */
-	rxn_ptr->token =
-		(struct rxn_token *) PHRQ_malloc((size_t) ntokens *
-										 sizeof(struct rxn_token));
-	for (i = 0; i < ntokens; i++)
-	{
-		rxn_ptr->token[i].s = NULL;
-		rxn_ptr->token[i].name = NULL;
-		rxn_ptr->token[i].coef = 0.0;
-	}
-
-	if (rxn_ptr->token == NULL)
-		malloc_error();
-	return (rxn_ptr);
-}
-
-/* ---------------------------------------------------------------------- */
-struct reaction * Phreeqc::
-rxn_dup(struct reaction *rxn_ptr_old)
-/* ---------------------------------------------------------------------- */
-{
-/*
- *   mallocs space for a reaction and copies the reaction
- *   input: rxn_ptr_old, pointer to a reaction structure to copy
- *
- *   Return: rxn_ptr_new,  pointer to duplicated structure to copy
- */
-	int i;
-	struct reaction *rxn_ptr_new;
-
-	if (rxn_ptr_old == NULL)
-		return (NULL);
-	for (i = 0; rxn_ptr_old->token[i].s != NULL; i++);
-
-	rxn_ptr_new = rxn_alloc(i + 1);
-/*
- *   Copy logk data
- */
-	memcpy(rxn_ptr_new->logk, rxn_ptr_old->logk, (size_t) MAX_LOG_K_INDICES * sizeof(LDBLE));
-/*
- *   Copy dz data
- */
-	memcpy(rxn_ptr_new->dz, rxn_ptr_old->dz, (size_t) (3 * sizeof(LDBLE)));
-/*
- *   Copy tokens
- */
-	memcpy(rxn_ptr_new->token, rxn_ptr_old->token,
-		   (size_t) (i + 1) * sizeof(struct rxn_token));
-
-	return (rxn_ptr_new);
-}
-/* ---------------------------------------------------------------------- */
-struct reaction * Phreeqc::
-cxxChemRxn2rxn(cxxChemRxn &cr)
-/* ---------------------------------------------------------------------- */
-{
-/*
- *   mallocs space for a reaction and copies the cxxChemRxn to a struct reaction
- *
- *   Return: rxn_ptr_new,  pointer to new structure 
- */
-	for (int i = 0; i < (int) cr.Get_tokens().size(); i++)
-	{
-		if (cr.Get_tokens()[i].s != NULL)
-		{
-			cr.Get_tokens()[i].s = s_store(cr.Get_tokens()[i].s->name, cr.Get_tokens()[i].s->z, FALSE);
-		}
-		if (cr.Get_tokens()[i].name != NULL)
-		{
-			cr.Get_tokens()[i].name = string_hsave(cr.Get_tokens()[i].name);
-		}
-		else
-		{
-			if (cr.Get_tokens()[i].s != NULL)
-			{
-				cr.Get_tokens()[i].name = string_hsave(cr.Get_tokens()[i].s->name);
-			}
-			else
-			{
-				cr.Get_tokens()[i].name=NULL;
-			}
-		}
-	}
-
-	count_trxn = 0;
-	trxn_add(cr, 1.0, 1);
-
-	struct reaction *rxn_ptr_new = rxn_alloc(count_trxn + 1);
-	trxn_copy(rxn_ptr_new);
-
-	// cleanup pointers for copy operator name, and s may point into another instance
-
-	for (int i = 0; rxn_ptr_new->token[i].s != NULL; i++)
-	{
-		rxn_ptr_new->token[i].name = string_hsave(rxn_ptr_new->token[i].name);
-		LDBLE  z = rxn_ptr_new->token[i].s->z;
-		rxn_ptr_new->token[i].s = s_store(rxn_ptr_new->token[i].name, z, false);
-	}
-	return (rxn_ptr_new);
-}
-/* ---------------------------------------------------------------------- */
-LDBLE Phreeqc::
-rxn_find_coef(struct reaction * r_ptr, const char *str)
-/* ---------------------------------------------------------------------- */
-{
-/*
- *   Finds coefficient of token in reaction.
- *   input: r_ptr, pointer to a reaction structure
- *	  str, string to find as reaction token
- *
- *   Return: 0.0, if token not found
- *	   coefficient of token, if found.
- */
-	struct rxn_token *r_token;
-	LDBLE coef;
-
-	r_token = r_ptr->token + 1;
-	coef = 0.0;
-	while (r_token->s != NULL)
-	{
-		if (strcmp(r_token->s->name, str) == 0)
-		{
-			coef = r_token->coef;
-			break;
-		}
-		r_token++;
-	}
-	return (coef);
-}
-
-/* ---------------------------------------------------------------------- */
-int Phreeqc::
-rxn_free(struct reaction *rxn_ptr)
-/* ---------------------------------------------------------------------- */
-{
-/*
- *   Frees space allocated for a reaction structure
- *      input: rxn_ptr, pointer to reaction structure
- *      return: ERROR, if pointer is NULL
- *	      OK, otherwise.
- */
-	if (rxn_ptr == NULL)
-		return (ERROR);
-	rxn_ptr->token = (struct rxn_token *) free_check_null(rxn_ptr->token);
-	rxn_ptr = (struct reaction *) free_check_null(rxn_ptr);
-	return (OK);
-}
-
-/* ---------------------------------------------------------------------- */
-int Phreeqc::
-rxn_print(struct reaction *rxn_ptr)
-/* ---------------------------------------------------------------------- */
-{
-/*
- *   Frees space allocated for a reaction structure
- *      input: rxn_ptr, pointer to reaction structure
- *      return: ERROR, if pointer is NULL
- *	      OK, otherwise.
- */
-	struct rxn_token *next_token;
-	int i;
-	if (rxn_ptr == NULL)
-		return (ERROR);
-	next_token = rxn_ptr->token;
-	output_msg(sformatf( "log k data:\n"));
-	for (i = 0; i < MAX_LOG_K_INDICES; i++)
-	{
-		output_msg(sformatf( "\t%f\n", (double) rxn_ptr->logk[i]));
-	}
-	output_msg(sformatf( "Reaction definition\n"));
-	while (next_token->s != NULL || next_token->name != NULL)
-	{
-		output_msg(sformatf( "\tcoef %f ", next_token->coef));
-		if (next_token->s != NULL)
-		{
-			output_msg(sformatf( "\tspecies token: %s ",
-					   next_token->s->name));
-		}
-		if (next_token->name != NULL)
-		{
-			output_msg(sformatf( "\tname token: %s", next_token->name));
-		}
-		output_msg(sformatf( "\n"));
-		next_token++;
-	}
-	output_msg(sformatf( "dz data\n"));
-	for (i = 0; i < 3; i++)
-	  {
-	    output_msg(sformatf( "\t%d %e\n", i, (double) rxn_ptr->dz[i]));
-	    
-	  }
-	return (OK);
-}
-
 /* **********************************************************************
  *
  *   Routines related to structure "species"
  *
  * ********************************************************************** */
 /* ---------------------------------------------------------------------- */
-struct species * Phreeqc::
+class species * Phreeqc::
 s_alloc(void)
 /* ---------------------------------------------------------------------- */
 /*
@@ -1984,10 +1484,8 @@ s_alloc(void)
  *      return: pointer to a species structure
  */
 {
-	struct species *s_ptr;
-	s_ptr = (struct species *) PHRQ_malloc(sizeof(struct species));
-	if (s_ptr == NULL)
-		malloc_error();
+	class species *s_ptr;
+	s_ptr = new class species;
 /*
  *   set pointers in structure to NULL, variables to zero
  */
@@ -2001,9 +1499,9 @@ int Phreeqc::
 s_compare(const void *ptr1, const void *ptr2)
 /* ---------------------------------------------------------------------- */
 {
-	const struct species *s_ptr1, *s_ptr2;
-	s_ptr1 = *(const struct species **) ptr1;
-	s_ptr2 = *(const struct species **) ptr2;
+	const class species *s_ptr1, *s_ptr2;
+	s_ptr1 = *(const class species **) ptr1;
+	s_ptr2 = *(const class species **) ptr2;
 	return (strcmp(s_ptr1->name, s_ptr2->name));
 
 }
@@ -2016,21 +1514,15 @@ s_delete(int i)
 /*
  *   Delete species i: free memory and renumber array of pointers, s.
  */
-	int j;
-
 	s_free(s[i]);
-	s[i] = (struct species *) free_check_null(s[i]);
-	for (j = i; j < (count_s - 1); j++)
-	{
-		s[j] = s[j + 1];
-	}
-	count_s--;
+	s[i] = (class species *) free_check_null(s[i]);
+	s.erase(s.begin() + i);
 	return (OK);
 }
 
 /* ---------------------------------------------------------------------- */
 int Phreeqc::
-s_free(struct species *s_ptr)
+s_free(class species *s_ptr)
 /* ---------------------------------------------------------------------- */
 {
 /*
@@ -2038,21 +1530,16 @@ s_free(struct species *s_ptr)
  */
 	if (s_ptr == NULL)
 		return (ERROR);
-	s_ptr->next_elt = (struct elt_list *) free_check_null(s_ptr->next_elt);
-	s_ptr->next_secondary =
-		(struct elt_list *) free_check_null(s_ptr->next_secondary);
-	s_ptr->next_sys_total =
-		(struct elt_list *) free_check_null(s_ptr->next_sys_total);
-	s_ptr->add_logk = (struct name_coef *) free_check_null(s_ptr->add_logk);
-	rxn_free(s_ptr->rxn);
-	rxn_free(s_ptr->rxn_s);
-	rxn_free(s_ptr->rxn_x);
+	s_ptr->next_elt.clear();
+	s_ptr->next_secondary.clear();
+	s_ptr->next_sys_total.clear();
+	s_ptr->add_logk.clear();
 	return (OK);
 }
 
 /* ---------------------------------------------------------------------- */
  int Phreeqc::
-s_init(struct species *s_ptr)
+s_init(class species *s_ptr)
 /* ---------------------------------------------------------------------- */
 /*
  *      return: pointer to a species structure
@@ -2100,8 +1587,7 @@ s_init(struct species *s_ptr)
 	}
 /* VP: Density End */
 	s_ptr->original_units = kjoules;
-	s_ptr->count_add_logk = 0;
-	s_ptr->add_logk = NULL;
+	s_ptr->add_logk.clear();
 	s_ptr->lg = 0.0;
 	s_ptr->lg_pitzer = 0.0;
 	s_ptr->lm = 0.0;
@@ -2112,13 +1598,7 @@ s_init(struct species *s_ptr)
 	s_ptr->type = 0;
 	s_ptr->gflag = 0;
 	s_ptr->exch_gflag = 0;
-	s_ptr->next_elt = NULL;
-	s_ptr->next_secondary = NULL;
-	s_ptr->next_sys_total = NULL;
 	s_ptr->check_equation = TRUE;
-	s_ptr->rxn = NULL;
-	s_ptr->rxn_s = NULL;
-	s_ptr->rxn_x = NULL;
 	s_ptr->tot_g_moles = 0;
 	s_ptr->tot_dh2o_moles = 0;
 	for (i = 0; i < 5; i++)
@@ -2132,52 +1612,43 @@ s_init(struct species *s_ptr)
 	s_ptr->original_deltav_units = cm3_per_mol;
 	return (OK);
 }
-
 /* ---------------------------------------------------------------------- */
-struct species * Phreeqc::
-s_search(const char *name)
+class species* Phreeqc::
+s_search(const char* name)
 /* ---------------------------------------------------------------------- */
 {
-/*
- *   Function locates the string "name" in the hash table for species.
- *
- *   Arguments:
- *      name  input, a character string to be located in species.
- *      i    is obsolete.
- *
- *   Returns:
- *   If found, pointer to the appropriate species structure is returned.
- *       else, NULL pointer is returned.
- */
-	struct species *s_ptr;
-	ENTRY item, *found_item;
-	char safe_name[MAX_LENGTH];
-
-	strcpy(safe_name, name);
-	item.key = safe_name;
-	item.data = NULL;
-	found_item = hsearch_multi(species_hash_table, item, FIND);
-	if (found_item != NULL)
+	/*
+	 *   Function locates the string "name" in the species_map.
+	 *
+	 *   Arguments:
+	 *      name  input, a character string to be located in species.
+	 *
+	 *   Returns:
+	 *   If found, pointer to the appropriate species structure is returned.
+	 *       else, NULL pointer is returned.
+	 */
+	class species* s_ptr = NULL;
+	std::map<std::string, class species*>::iterator s_it = 
+		species_map.find(name);
+	if (s_it != species_map.end())
 	{
-		s_ptr = (struct species *) (found_item->data);
-		return (s_ptr);
+		s_ptr = s_it->second;
 	}
-	return (NULL);
+	return (s_ptr);
 }
-
 /* ---------------------------------------------------------------------- */
-struct species * Phreeqc::
+class species * Phreeqc::
 s_store(const char *name, LDBLE l_z, int replace_if_found)
 /* ---------------------------------------------------------------------- */
 {
 /*
- *   Function locates the string "name" in the hash table for species.
+ *   Function locates the string "name" in the map for species.
  *
  *   Pointer to a species structure is always returned.
  *
  *   If the string is not found, a new entry is made at the end of
  *      the elements array (position count_elements) and count_elements is
- *      incremented. A new entry is made in the hash table. Pointer to
+ *      incremented. A new entry is made in the map. Pointer to
  *      the new structure is returned.
  *   If "name" is found and replace is true, pointers in old species structure
  *      are freed and replaced with additional input.
@@ -2193,36 +1664,25 @@ s_store(const char *name, LDBLE l_z, int replace_if_found)
  *   Returns:
  *      pointer to species structure "s" where "name" can be found.
  */
-	int n;
-	struct species *s_ptr;
-	ENTRY item, *found_item;
+
 /*
  *   Search list
  */
-	item.key = name;
-	item.data = NULL;
-	found_item = hsearch_multi(species_hash_table, item, FIND);
-
-	if (found_item != NULL && replace_if_found == FALSE)
+	class species* s_ptr = NULL;
+	s_ptr = s_search(name);
+	if (s_ptr != NULL && replace_if_found == FALSE)
 	{
-		s_ptr = (struct species *) (found_item->data);
 		return (s_ptr);
 	}
-	else if (found_item != NULL && replace_if_found == TRUE)
+	else if (s_ptr != NULL && replace_if_found == TRUE)
 	{
-		s_ptr = (struct species *) (found_item->data);
 		s_free(s_ptr);
 		s_init(s_ptr);
 	}
 	else
 	{
-		n = count_s++;
-		/* make sure there is space in s */
-		if (count_s >= max_s)
-		{
-			space((void **) ((void *) &s), count_s, &max_s,
-				  sizeof(struct species *));
-		}
+		size_t n = s.size();
+		s.resize(n + 1);
 		/* Make new species structure */
 		s[n] = s_alloc();
 		s_ptr = s[n];
@@ -2231,167 +1691,21 @@ s_store(const char *name, LDBLE l_z, int replace_if_found)
 	s_ptr->name = string_hsave(name);
 	s_ptr->z = l_z;
 /*
- *   Update hash table
+ *   Update map
  */
-	item.key = s_ptr->name;
-	item.data = (void *) s_ptr;
-	found_item = hsearch_multi(species_hash_table, item, ENTER);
-	if (found_item == NULL)
-	{
-		error_string = sformatf( "Hash table error in species_store.");
-		error_msg(error_string, CONTINUE);
-	}
-
+	species_map[name] = s_ptr;
 	return (s_ptr);
 }
-/* **********************************************************************
- *
- *   Routines related to structure "save_values"
- *
- * ********************************************************************** */
-/* ---------------------------------------------------------------------- */
-struct save_values * Phreeqc::
-save_values_bsearch(struct save_values *k, int *n)
-/* ---------------------------------------------------------------------- */
-{
-/*
- *   Binary search save_values to find if one exists with given coefficients
- *   Save_Values is assumed to be in sort order by count_subscripts and
- *   values of subscripts
- */
-	void *void_ptr;
-	if (count_save_values == 0)
-	{
-		*n = -999;
-		return (NULL);
-	}
-	void_ptr = (void *)
-		bsearch((char *) k,
-				(char *) save_values,
-				(size_t) count_save_values,
-				(size_t) sizeof(struct save_values), save_values_compare);
-	if (void_ptr == NULL)
-	{
-		*n = -999;
-		return (NULL);
-	}
-	*n = (int) ((struct save_values *) void_ptr - save_values);
-	return ((struct save_values *) void_ptr);
-}
-
-/* ---------------------------------------------------------------------- */
-int Phreeqc::
-save_values_compare(const void *ptr1, const void *ptr2)
-/* ---------------------------------------------------------------------- */
-{
-	int i;
-	const struct save_values *save_values_ptr1, *save_values_ptr2;
-	save_values_ptr1 = (const struct save_values *) ptr1;
-	save_values_ptr2 = (const struct save_values *) ptr2;
-	if (save_values_ptr1->count_subscripts <
-		save_values_ptr2->count_subscripts)
-	{
-		return (-1);
-	}
-	else if (save_values_ptr1->count_subscripts >
-			 save_values_ptr2->count_subscripts)
-	{
-		return (1);
-	}
-	else
-	{
-		for (i = 0; i < save_values_ptr1->count_subscripts; i++)
-		{
-			if (save_values_ptr1->subscripts[i] <
-				save_values_ptr2->subscripts[i])
-			{
-				return (-1);
-			}
-			else if (save_values_ptr1->subscripts[i] >
-					 save_values_ptr2->subscripts[i])
-			{
-				return (1);
-			}
-		}
-	}
-	return (0);
-}
-
-/* ---------------------------------------------------------------------- */
-int Phreeqc::
-save_values_sort(void)
-/* ---------------------------------------------------------------------- */
-{
-/*
- *   Sort array of save_values structures
- */
-	if (count_save_values > 0)
-	{
-		qsort(save_values, (size_t) count_save_values,
-			  (size_t) sizeof(struct save_values), save_values_compare);
-	}
-	return (OK);
-}
-
-/* ---------------------------------------------------------------------- */
-int Phreeqc::
-save_values_store(struct save_values *s_v)
-/* ---------------------------------------------------------------------- */
-{
-/*
- *   Look for subscripts
- */
-	int n, i;
-	struct save_values *s_v_ptr;
-
-	s_v_ptr = save_values_bsearch(s_v, &n);
-	if (s_v_ptr != NULL)
-	{
-		s_v_ptr->value = s_v->value;
-	}
-	else
-	{
-		save_values =
-			(struct save_values *) PHRQ_realloc(save_values,
-												(size_t) (count_save_values +
-														  1) *
-												sizeof(struct save_values));
-		if (save_values == NULL)
-			malloc_error();
-		save_values[count_save_values].value = s_v->value;
-		save_values[count_save_values].count_subscripts =
-			s_v->count_subscripts;
-		i = s_v->count_subscripts;
-		if (i == 0)
-			i = 1;
-		save_values[count_save_values].subscripts =
-			(int *) PHRQ_malloc((size_t) i * sizeof(int));
-		if (save_values[count_save_values].subscripts == NULL)
-			malloc_error();
-		save_values[count_save_values].subscripts =
-			(int *) memcpy(save_values[count_save_values].subscripts,
-						   s_v->subscripts, (size_t) i * sizeof(int));
-		count_save_values++;
-		save_values_sort();
-	}
-
-	if (count_save_values > 0)
-	{
-		qsort(save_values, (size_t) count_save_values,
-			  (size_t) sizeof(struct save_values), save_values_compare);
-	}
-	return (OK);
-}
 /* ---------------------------------------------------------------------- */
 int Phreeqc::
 isotope_compare(const void *ptr1, const void *ptr2)
 /* ---------------------------------------------------------------------- */
 {
 	int i;
-	const struct isotope *iso_ptr1, *iso_ptr2;
+	const class isotope *iso_ptr1, *iso_ptr2;
 
-	iso_ptr1 = (const struct isotope *) ptr1;
-	iso_ptr2 = (const struct isotope *) ptr2;
+	iso_ptr1 = (const class isotope *) ptr1;
+	iso_ptr2 = (const class isotope *) ptr2;
 	i = strcmp_nocase(iso_ptr1->elt_name, iso_ptr2->elt_name);
 	if (i != 0)
 		return (i);
@@ -2411,16 +1725,16 @@ isotope_compare(const void *ptr1, const void *ptr2)
  *
  * ********************************************************************** */
 /* ---------------------------------------------------------------------- */
- int Phreeqc::
+int Phreeqc::
 species_list_compare(const void *ptr1, const void *ptr2)
 /* ---------------------------------------------------------------------- */
 {
 	int j;
 	const char *name1, *name2;
-	const struct species_list *nptr1, *nptr2;
+	const class species_list *nptr1, *nptr2;
 
-	nptr1 = (const struct species_list *) ptr1;
-	nptr2 = (const struct species_list *) ptr2;
+	nptr1 = (const class species_list *) ptr1;
+	nptr2 = (const class species_list *) ptr2;
 
 /*
  *   Put H+ first
@@ -2491,11 +1805,11 @@ int Phreeqc::
 species_list_compare_alk(const void *ptr1, const void *ptr2)
 /* ---------------------------------------------------------------------- */
 {
-	const struct species_list *nptr1, *nptr2;
+	const class species_list *nptr1, *nptr2;
 	LDBLE alk1, alk2;
 
-	nptr1 = (const struct species_list *) ptr1;
-	nptr2 = (const struct species_list *) ptr2;
+	nptr1 = (const class species_list *) ptr1;
+	nptr2 = (const class species_list *) ptr2;
 /*
  *   Else, descending order by log molality
  */
@@ -2521,10 +1835,10 @@ species_list_compare_master(const void *ptr1, const void *ptr2)
 /* ---------------------------------------------------------------------- */
 {
 	const char *name1, *name2;
-	const struct species_list *nptr1, *nptr2;
+	const class species_list *nptr1, *nptr2;
 
-	nptr1 = (const struct species_list *) ptr1;
-	nptr2 = (const struct species_list *) ptr2;
+	nptr1 = (const class species_list *) ptr1;
+	nptr2 = (const class species_list *) ptr2;
 
 /*
  *   Put H+ first
@@ -2577,10 +1891,10 @@ species_list_sort(void)
 /*
  *   Sort list using rules in species_list_compare
  */
-	if (count_species_list > 0)
+	if (species_list.size() > 1)
 	{
-		qsort(&species_list[0], (size_t) count_species_list,
-			  (size_t) sizeof(struct species_list), species_list_compare);
+		qsort(&species_list[0], species_list.size(),
+			  sizeof(class species_list), species_list_compare);
 	}
 	return (OK);
 }
@@ -2610,11 +1924,11 @@ change_surf_alloc(int count)
 	return (change_surf);
 }
 /* ---------------------------------------------------------------------- */
-struct master * Phreeqc::
+class master * Phreeqc::
 surface_get_psi_master(const char *name, int plane)
 /* ---------------------------------------------------------------------- */
 {
-	struct master *master_ptr;
+	class master *master_ptr;
 	std::string token;
 
 	if (name == NULL)
@@ -2642,135 +1956,84 @@ surface_get_psi_master(const char *name, int plane)
  *   Routines related to structure "trxn"
  *
  * ********************************************************************** */
-/* ---------------------------------------------------------------------- */
-int Phreeqc::
-rxn_token_temp_compare(const void *ptr1, const void *ptr2)
-/* ---------------------------------------------------------------------- */
-{
-	const struct rxn_token_temp *rxn_token_temp_ptr1, *rxn_token_temp_ptr2;
-	rxn_token_temp_ptr1 = (const struct rxn_token_temp *) ptr1;
-	rxn_token_temp_ptr2 = (const struct rxn_token_temp *) ptr2;
-	return (strcmp(rxn_token_temp_ptr1->name, rxn_token_temp_ptr2->name));
-}
-/* ---------------------------------------------------------------------- */
-int Phreeqc::
-trxn_add(cxxChemRxn &r_ptr, LDBLE coef, int combine)
-/* ---------------------------------------------------------------------- */
-{
-/*
- *   Adds reactions together.
- *
- *   Global variable count_trxn determines which position in trxn is used.
- *      If count_trxn=0, then the equation effectively is copied into trxn.
- *      If count_trxn>0, then new equation is added to existing equation.
- *
- *   Arguments:
- *      *r_ptr	 points to rxn structure to add.
- *
- *       coef	  added equation is multiplied by coef.
- *       combine       if TRUE, reaction is reaction is sorted and
- *		     like terms combined.
- */
-/*
- *   Accumulate log k for reaction
- */
-	if (count_trxn == 0)
-	{
-		for (int i = 0; i < MAX_LOG_K_INDICES; i++)
-		{
-			trxn.logk[i] = r_ptr.Get_logk()[i];
-		}
-		for (int i = 0; i < 3; i++)
-		{
-			trxn.dz[i] = r_ptr.Get_dz()[i];
-		}
-	}
-	else
-	{
-		for (int i = 0; i < MAX_LOG_K_INDICES; i++)
-		{
-			trxn.logk[i] += coef * (r_ptr.Get_logk()[i]);
-		}
-		for (int i = 0; i < 3; i++)
-		{
-			trxn.dz[i] += coef * r_ptr.Get_dz()[i];
-		}
-	}
-/*
- *   Copy  equation into work space
- */
-	for (size_t j = 0; j < r_ptr.Get_tokens().size(); j++)
-	{
-		if (count_trxn + 1 >= max_trxn)
-		{
-			space((void **) ((void *) &(trxn.token)), count_trxn + 1,
-				  &max_trxn, sizeof(struct rxn_token_temp));
-		}
-		trxn.token[count_trxn].name = r_ptr.Get_tokens()[j].name;
-		trxn.token[count_trxn].s = r_ptr.Get_tokens()[j].s;
-		trxn.token[count_trxn].coef = coef * r_ptr.Get_tokens()[j].coef;
-		count_trxn++;
-	}
-	if (combine == TRUE)
-		trxn_combine();
-	return (OK);
-}
 
 /* ---------------------------------------------------------------------- */
-int Phreeqc::
-trxn_add(struct reaction *r_ptr, LDBLE coef, int combine)
+bool Phreeqc::
+phase_rxn_to_trxn(class phase* phase_ptr, CReaction& rxn_ref)
 /* ---------------------------------------------------------------------- */
 {
-/*
- *   Adds reactions together.
- *
- *   Global variable count_trxn determines which position in trxn is used.
- *      If count_trxn=0, then the equation effectively is copied into trxn.
- *      If count_trxn>0, then new equation is added to existing equation.
- *
- *   Arguments:
- *      *r_ptr	 points to rxn structure to add.
- *
- *       coef	  added equation is multiplied by coef.
- *       combine       if TRUE, reaction is reaction is sorted and
- *		     like terms combined.
- */
-	int i;
-	struct rxn_token *next_token;
-/*
- *   Accumulate log k for reaction
- */
+	/*
+	 *   Copy reaction from reaction structure to
+	 *   temp reaction structure.
+	 */
+	int l;
+	const char* cptr;
+	LDBLE l_z;
+	trxn.token.resize(rxn_ref.size());
+	trxn.token[0].name = phase_ptr->formula;
+	/* charge */
+	cptr = phase_ptr->formula;
+	{
+		std::string token;
+		get_token(&cptr, token, &l_z, &l);
+	}
+	trxn.token[0].z = l_z;
+	trxn.token[0].s = NULL;
+	trxn.token[0].unknown = NULL;
+	/*trxn.token[0].coef = -1.0; */
+	/* check for leading coefficient of 1.0 for phase did not work */
+	trxn.token[0].coef = phase_ptr->rxn.token[0].coef;
+	for (size_t i = 1; rxn_ref.token[i].s != NULL; i++)
+	{
+		trxn.token[i].name = rxn_ref.token[i].s->name;
+		trxn.token[i].z = rxn_ref.token[i].s->z;
+		trxn.token[i].s = NULL;
+		trxn.token[i].unknown = NULL;
+		trxn.token[i].coef = rxn_ref.token[i].coef;
+		count_trxn = i + 1;
+	}
+	return (OK);
+}
+/* ---------------------------------------------------------------------- */
+bool Phreeqc::
+trxn_add(CReaction& r_ref, double coef, bool combine)
+/* ---------------------------------------------------------------------- */
+{
+	/*
+	 *   Adds reactions together.
+	 *
+	 *   Global variable count_trxn determines which position in trxn is used.
+	 *      If count_trxn=0, then the equation effectively is copied into trxn.
+	 *      If count_trxn>0, then new equation is added to existing equation.
+	 *
+	 *   Arguments:
+	 *      *r_ptr	 points to rxn structure to add.
+	 *
+	 *       coef	  added equation is multiplied by coef.
+	 *       combine       if TRUE, reaction is reaction is sorted and
+	 *		     like terms combined.
+	 */
+	 /*
+	  *   Accumulate log k for reaction
+	  */
 	if (count_trxn == 0)
 	{
-		memcpy((void *) trxn.logk, (void *) r_ptr->logk,
-			(size_t) MAX_LOG_K_INDICES * sizeof(LDBLE));
-		for (i = 0; i < 3; i++)
-		{
-			trxn.dz[i] = r_ptr->dz[i];
-		}
+		for (int i = 0; i < MAX_LOG_K_INDICES; i++) trxn.logk[i] = r_ref.Get_logk()[i];
+		for (int i = 0; i < 3; i++)	trxn.dz[i] = r_ref.Get_dz()[i];
 	}
 	else
 	{
-		for (i = 0; i < MAX_LOG_K_INDICES; i++)
-		{
-			trxn.logk[i] += coef * (r_ptr->logk[i]);
-		}
-		for (i = 0; i < 3; i++)
-		{
-			trxn.dz[i] += coef * r_ptr->dz[i];
-		}
+		for (int i = 0; i < MAX_LOG_K_INDICES; i++) trxn.logk[i] += coef * r_ref.Get_logk()[i];
+		for (int i = 0; i < 3; i++) trxn.dz[i] += coef * r_ref.Get_dz()[i];
 	}
-/*
- *   Copy  equation into work space
- */
-	next_token = r_ptr->token;
+	/*
+	 *   Copy  equation into work space
+	 */
+	class rxn_token* next_token = &r_ref.token[0];
 	while (next_token->s != NULL)
 	{
-		if (count_trxn + 1 >= max_trxn)
-		{
-			space((void **) ((void *) &(trxn.token)), count_trxn + 1,
-				  &max_trxn, sizeof(struct rxn_token_temp));
-		}
+		if (count_trxn + 1 > trxn.token.size())
+			trxn.token.resize(count_trxn + 1);
 		trxn.token[count_trxn].name = next_token->s->name;
 		trxn.token[count_trxn].s = next_token->s;
 		trxn.token[count_trxn].coef = coef * next_token->coef;
@@ -2781,54 +2044,47 @@ trxn_add(struct reaction *r_ptr, LDBLE coef, int combine)
 		trxn_combine();
 	return (OK);
 }
-
 /* ---------------------------------------------------------------------- */
-int Phreeqc::
-trxn_add_phase(struct reaction *r_ptr, LDBLE coef, int combine)
+bool Phreeqc::
+trxn_add_phase(CReaction& r_ref, double coef, bool combine)
 /* ---------------------------------------------------------------------- */
 {
-/*
- *   Adds reactions together.
- *
- *   Global variable count_trxn determines which position in trxn is used.
- *      If count_trxn=0, then the equation effectively is copied into trxn.
- *      If count_trxn>0, then new equation is added to existing equation.
- *
- *   Arguments:
- *      *r_ptr	 points to rxn structure to add.
- *
- *       coef	  added equation is multiplied by coef.
- *       combine       if TRUE, reaction is reaction is sorted and
- *		     like terms combined.
- */
+	/*
+	 *   Adds reactions together.
+	 *
+	 *   Global variable count_trxn determines which position in trxn is used.
+	 *      If count_trxn=0, then the equation effectively is copied into trxn.
+	 *      If count_trxn>0, then new equation is added to existing equation.
+	 *
+	 *   Arguments:
+	 *      *r_ptr	 points to rxn structure to add.
+	 *
+	 *       coef	  added equation is multiplied by coef.
+	 *       combine       if TRUE, reaction is reaction is sorted and
+	 *		     like terms combined.
+	 */
 	int i;
-	struct rxn_token *next_token;
-/*
- *   Accumulate log k for reaction
- */
+	class rxn_token* next_token;
+	/*
+	 *   Accumulate log k for reaction
+	 */
 	if (count_trxn == 0)
 	{
-		memcpy((void *) trxn.logk, (void *) r_ptr->logk,
-			(size_t) MAX_LOG_K_INDICES * sizeof(LDBLE));
+		memcpy((void*)trxn.logk, (void*)r_ref.Get_logk(),
+			(size_t)MAX_LOG_K_INDICES * sizeof(double));
 	}
 	else
 	{
-		for (i = 0; i < MAX_LOG_K_INDICES; i++)
-		{
-			trxn.logk[i] += coef * (r_ptr->logk[i]);
-		}
+		for (i = 0; i < MAX_LOG_K_INDICES; i++)	trxn.logk[i] += coef * r_ref.Get_logk()[i];
 	}
-/*
- *   Copy  equation into work space
- */
-	next_token = r_ptr->token;
+	/*
+	 *   Copy  equation into work space
+	 */
+	next_token = &r_ref.token[0];
 	while (next_token->s != NULL || next_token->name != NULL)
 	{
-		if (count_trxn + 1 >= max_trxn)
-		{
-			space((void **) ((void *) &(trxn.token)), count_trxn + 1,
-				  &max_trxn, sizeof(struct rxn_token_temp));
-		}
+		if (count_trxn + 1 > trxn.token.size())
+			trxn.token.resize(count_trxn + 1);
 		if (next_token->s != NULL)
 		{
 			trxn.token[count_trxn].name = next_token->s->name;
@@ -2843,7 +2099,7 @@ trxn_add_phase(struct reaction *r_ptr, LDBLE coef, int combine)
 		count_trxn++;
 		next_token++;
 	}
-	if (combine == TRUE)
+	if (combine)
 		trxn_combine();
 	return (OK);
 }
@@ -2911,47 +2167,56 @@ trxn_combine(void)
 	count_trxn = j + 1;			/* number excluding final NULL */
 	return (OK);
 }
-
 /* ---------------------------------------------------------------------- */
 int Phreeqc::
-trxn_copy(struct reaction *rxn_ptr)
+trxn_compare(const void* ptr1, const void* ptr2)
 /* ---------------------------------------------------------------------- */
 {
-/*
- *   Copies trxn to a reaction structure.
- *
- *   Input: rxn_ptr, pointer to reaction structure to copy trxn to.
- *
- */
+	const class rxn_token_temp* rxn_token_temp_ptr1, * rxn_token_temp_ptr2;
+	rxn_token_temp_ptr1 = (const class rxn_token_temp*)ptr1;
+	rxn_token_temp_ptr2 = (const class rxn_token_temp*)ptr2;
+	return (strcmp(rxn_token_temp_ptr1->name, rxn_token_temp_ptr2->name));
+}
+/* ---------------------------------------------------------------------- */
+bool Phreeqc::
+trxn_copy(CReaction& rxn_ref)
+/* ---------------------------------------------------------------------- */
+{
+	/*
+	 *   Copies trxn to a reaction structure.
+	 *
+	 *   Input: rxn_ptr, pointer to reaction structure to copy trxn to.
+	 *
+	 */
 	int i;
-/*
- *   Copy logk data
- */
+	/*
+	 *   Copy logk data
+	 */
 	for (i = 0; i < MAX_LOG_K_INDICES; i++)
 	{
-		rxn_ptr->logk[i] = trxn.logk[i];
+		rxn_ref.logk[i] = trxn.logk[i];
 	}
-/*
- *   Copy dz data
- */
+	/*
+	 *   Copy dz data
+	 */
 	for (i = 0; i < 3; i++)
 	{
-		rxn_ptr->dz[i] = trxn.dz[i];
+		rxn_ref.dz[i] = trxn.dz[i];
 	}
-/*
- *   Copy tokens
- */
-	for (i = 0; i < count_trxn; i++)
+	/*
+	 *   Copy tokens
+	 */
+	rxn_ref.Get_tokens().resize(count_trxn + 1);
+	for (size_t i = 0; i < count_trxn; i++)
 	{
-		rxn_ptr->token[i].s = trxn.token[i].s;
-		rxn_ptr->token[i].name = trxn.token[i].name;
-		rxn_ptr->token[i].coef = trxn.token[i].coef;
+		rxn_ref.Get_tokens()[i].s = trxn.token[i].s;
+		rxn_ref.Get_tokens()[i].name = trxn.token[i].name;
+		rxn_ref.Get_tokens()[i].coef = trxn.token[i].coef;
 	}
-	rxn_ptr->token[count_trxn].s = NULL;
-
+	rxn_ref.token[count_trxn].s = NULL;
+	rxn_ref.token[count_trxn].name = NULL;
 	return (OK);
 }
-
 /* ---------------------------------------------------------------------- */
 LDBLE Phreeqc::
 trxn_find_coef(const char *str, int start)
@@ -3086,11 +2351,12 @@ trxn_sort(void)
 /*
  *   Compare names in tokens in trxn array for sorting
  */
-	if (count_trxn - 1 > 0)
+	if (count_trxn - 1 > 1)
 	{
 		qsort(&trxn.token[1],
-			  (size_t) count_trxn - 1,
-			  (size_t) sizeof(struct rxn_token_temp), rxn_token_temp_compare);
+			(size_t)count_trxn - 1,
+			sizeof(class rxn_token_temp),
+			trxn_compare);
 	}
 	return (OK);
 }
@@ -3158,7 +2424,7 @@ trxn_swap(const char *token)
  *
  * ********************************************************************** */
 /* ---------------------------------------------------------------------- */
-struct unknown * Phreeqc::
+class unknown * Phreeqc::
 unknown_alloc(void)
 /* ---------------------------------------------------------------------- */
 {
@@ -3167,13 +2433,11 @@ unknown_alloc(void)
  *      arguments: void
  *      return: pointer to an "unknown" structure
  */
-	struct unknown *unknown_ptr;
+	class unknown *unknown_ptr;
 /*
  *   Allocate space
  */
-	unknown_ptr = (struct unknown *) PHRQ_malloc(sizeof(struct unknown));
-	if (unknown_ptr == NULL)
-		malloc_error();
+	unknown_ptr = new class unknown;
 /*
  *   set pointers in structure to NULL
  */
@@ -3186,7 +2450,6 @@ unknown_alloc(void)
 	unknown_ptr->la = 0.0;
 	unknown_ptr->number = 0;
 	unknown_ptr->description = NULL;
-	unknown_ptr->master = NULL;
 	unknown_ptr->phase = NULL;
 	unknown_ptr->si = 0.0;
 	unknown_ptr->s = NULL;
@@ -3204,8 +2467,6 @@ unknown_alloc(void)
 	unknown_ptr->potential_unknown = NULL;
 	unknown_ptr->potential_unknown1 = NULL;
 	unknown_ptr->potential_unknown2 = NULL;
-	unknown_ptr->count_comp_unknowns = 0;
-	unknown_ptr->comp_unknowns = NULL;
 	unknown_ptr->phase_unknown = NULL;
 	unknown_ptr->surface_charge = NULL;
 	unknown_ptr->mass_water = 0.0;
@@ -3227,19 +2488,15 @@ unknown_delete(int i)
 /*
  *   Delete unknow from list x
  */
-	int j;
-
 	unknown_free(x[i]);
-	for (j = i; j < (count_unknowns); j++)
-	{
-		x[j] = x[j + 1];
-	}
+	x.erase(x.begin() + (size_t)i);
+	count_unknowns--;
 	return (OK);
 }
 
 /* ---------------------------------------------------------------------- */
 int Phreeqc::
-unknown_free(struct unknown *unknown_ptr)
+unknown_free(class unknown *unknown_ptr)
 /* ---------------------------------------------------------------------- */
 {
 /*
@@ -3247,8 +2504,7 @@ unknown_free(struct unknown *unknown_ptr)
  */
 	if (unknown_ptr == NULL)
 		return (ERROR);
-	unknown_ptr->master =
-		(struct master **) free_check_null(unknown_ptr->master);
+	unknown_ptr->master.clear();
 	if (unknown_ptr->type == SURFACE_CB)
 	{
 		/*
@@ -3256,9 +2512,8 @@ unknown_free(struct unknown *unknown_ptr)
 		   unknown_ptr->surface_charge = (struct surface_charge *) free_check_null(unknown_ptr->surface_charge);
 		 */
 	}
-	unknown_ptr->comp_unknowns =
-		(struct unknown **) free_check_null(unknown_ptr->comp_unknowns);
-	unknown_ptr = (struct unknown *) free_check_null(unknown_ptr);
+	unknown_ptr->comp_unknowns.clear();
+	delete unknown_ptr;
 	return (OK);
 }
 
@@ -3285,16 +2540,16 @@ system_duplicate(int i, int save_old)
 }
 
 /* ---------------------------------------------------------------------- */
-struct logk * Phreeqc::
-logk_store(char *name, int replace_if_found)
+class logk * Phreeqc::
+logk_store(const char *name_in, int replace_if_found)
 /* ---------------------------------------------------------------------- */
 {
 /*
- *   Function locates the string "name" in the hash table for logk.
+ *   Function locates the string "name" in the map for logk.
  *
  *   Pointer to a logk structure is always returned.
  *
- *   If the string is not found, a new entry is made in the hash table. Pointer to
+ *   If the string is not found, a new entry is made in the map. Pointer to
  *      the new structure is returned.
  *   If "name" is found and replace is true, pointers in old logk structure
  *      are freed and replaced with additional input.
@@ -3309,59 +2564,44 @@ logk_store(char *name, int replace_if_found)
  *   Returns:
  *      pointer to logk structure "logk" where "name" can be found.
  */
-	int n;
-	struct logk *logk_ptr;
-	ENTRY item, *found_item;
 /*
  *   Search list
  */
+	class logk* logk_ptr = NULL;
+	std::string name = name_in;
 	str_tolower(name);
-	item.key = name;
-	item.data = NULL;
-	found_item = hsearch_multi(logk_hash_table, item, FIND);
+	std::map<std::string, class logk*>::iterator it =
+		logk_map.find(name);
 
-	if (found_item != NULL && replace_if_found == FALSE)
+	if (it != logk_map.end() && replace_if_found == FALSE)
 	{
-		logk_ptr = (struct logk *) (found_item->data);
+		logk_ptr = it->second;
 		return (logk_ptr);
 	}
-	else if (found_item != NULL && replace_if_found == TRUE)
+	else if (it != logk_map.end() && replace_if_found == TRUE)
 	{
-		logk_ptr = (struct logk *) (found_item->data);
+		logk_ptr = it->second;
 		logk_init(logk_ptr);
 	}
 	else
 	{
-		n = count_logk++;
-		/* make sure there is space in s */
-		if (count_logk >= max_logk)
-		{
-			space((void **) ((void *) &logk), count_logk, &max_logk,
-				  sizeof(struct logk *));
-		}
 		/* Make new logk structure */
+		size_t n = logk.size();
+		logk.resize(n + 1);
 		logk[n] = logk_alloc();
 		logk_ptr = logk[n];
 	}
 	/* set name and z in pointer in logk structure */
-	logk_ptr->name = string_hsave(name);
+	logk_ptr->name = string_hsave(name_in);
 /*
- *   Update hash table
+ *   Update map
  */
-	item.key = logk_ptr->name;
-	item.data = (void *) logk_ptr;
-	found_item = hsearch_multi(logk_hash_table, item, ENTER);
-	if (found_item == NULL)
-	{
-		error_string = sformatf( "Hash table error in logk_store.");
-		error_msg(error_string, CONTINUE);
-	}
-
+	logk_map[name] = logk_ptr;
 	return (logk_ptr);
 }
 
 /* ---------------------------------------------------------------------- */
-struct logk * Phreeqc::
+class logk * Phreeqc::
 logk_alloc(void)
 /* ---------------------------------------------------------------------- */
 /*
@@ -3370,10 +2610,8 @@ logk_alloc(void)
  *      return: pointer to a logk structure
  */
 {
-	struct logk *logk_ptr;
-	logk_ptr = (struct logk *) PHRQ_malloc(sizeof(struct logk));
-	if (logk_ptr == NULL)
-		malloc_error();
+	class logk *logk_ptr;
+	logk_ptr = new class logk;
 /*
  *   set pointers in structure to NULL, variables to zero
  */
@@ -3384,7 +2622,7 @@ logk_alloc(void)
 
 /* ---------------------------------------------------------------------- */
  int Phreeqc::
-logk_init(struct logk *logk_ptr)
+logk_init(class logk *logk_ptr)
 /* ---------------------------------------------------------------------- */
 /*
  *      return: pointer to a logk structure
@@ -3404,14 +2642,13 @@ logk_init(struct logk *logk_ptr)
 		logk_ptr->log_k[i] = 0.0;
 		logk_ptr->log_k_original[i] = 0.0;
 	}
-	logk_ptr->count_add_logk = 0;
-	logk_ptr->add_logk = NULL;
+	logk_ptr->add_logk.clear(); 
 	return (OK);
 }
 
 /* ---------------------------------------------------------------------- */
 int Phreeqc::
-logk_copy2orig(struct logk *logk_ptr)
+logk_copy2orig(class logk *logk_ptr)
 /* ---------------------------------------------------------------------- */
 /*
  *   Copies log k data to logk_original
@@ -3426,12 +2663,12 @@ logk_copy2orig(struct logk *logk_ptr)
 }
 
 /* ---------------------------------------------------------------------- */
-struct logk * Phreeqc::
+class logk * Phreeqc::
 logk_search(const char *name_in)
 /* ---------------------------------------------------------------------- */
 {
 /*
- *   Function locates the string "name" in the hash table for logk.
+ *   Function locates the string "name" in the map for logk.
  *
  *   Arguments:
  *      name    input, character string to be found in "logk".
@@ -3440,20 +2677,17 @@ logk_search(const char *name_in)
  *      pointer to logk structure "logk" where "name" can be found.
  *      or NULL if not found.
  */
-	struct logk *logk_ptr;
-	ENTRY item, *found_item;
+	class logk *logk_ptr;
 /*
  *   Search list
  */
-	char * name = string_duplicate(name_in);
+	std::string name = name_in;
 	str_tolower(name);
-	item.key = name;
-	item.data = NULL;
-	found_item = hsearch_multi(logk_hash_table, item, FIND);
-	free_check_null(name);
-	if (found_item != NULL)
+	std::map<std::string, class logk*>::iterator l_it =
+		logk_map.find(name);
+	if (l_it != logk_map.end())
 	{
-		logk_ptr = (struct logk *) (found_item->data);
+		logk_ptr = l_it->second;
 		return (logk_ptr);
 	}
 	return (NULL);
@@ -3583,13 +2817,13 @@ get_entity_enum(char *name)
  *
  */
 	int i;
-	char *ptr;
+	const char* cptr;
 	char token[MAX_LENGTH];
 /*
  *   Read keyword
  */
-	ptr = name;
-	copy_token(token, &ptr, &i);
+	cptr = name;
+	copy_token(token, &cptr, &i);
 	check_key(token);
 
 	switch (next_keyword)
@@ -3640,97 +2874,60 @@ get_entity_enum(char *name)
  */
 /* ---------------------------------------------------------------------- */
 int Phreeqc::
-copier_add(struct copier *copier_ptr, int n_user, int start, int end)
+copier_add(class copier *copier_ptr, int n_user, int start, int end)
 /* ---------------------------------------------------------------------- */
 /*
  *   add new set of copy instructions
  */
 {
-
-	if (copier_ptr->count >= copier_ptr->max)
-	{
-		copier_ptr->max = copier_ptr->count * 2;
-		copier_ptr->n_user =
-			(int *) PHRQ_realloc(copier_ptr->n_user,
-								 (size_t) (copier_ptr->max * sizeof(int)));
-		if (copier_ptr->n_user == NULL)
-		{
-			malloc_error();
-			return (OK);
-		}
-		copier_ptr->start =
-			(int *) PHRQ_realloc(copier_ptr->start,
-								 (size_t) (copier_ptr->max * sizeof(int)));
-		if (copier_ptr->start == NULL)
-		{
-			malloc_error();
-			return (OK);
-		}
-		copier_ptr->end =
-			(int *) PHRQ_realloc(copier_ptr->end,
-								 (size_t) (copier_ptr->max * sizeof(int)));
-		if (copier_ptr->end == NULL)
-		{
-			malloc_error();
-			return (OK);
-		}
-	}
-	copier_ptr->n_user[copier_ptr->count] = n_user;
-	copier_ptr->start[copier_ptr->count] = start;
-	copier_ptr->end[copier_ptr->count] = end;
-	copier_ptr->count++;
+	copier_ptr->n_user.push_back(n_user);
+	copier_ptr->start.push_back(start);
+	copier_ptr->end.push_back(end);
 	return (OK);
 }
-
 /* ---------------------------------------------------------------------- */
 int Phreeqc::
-copier_free(struct copier *copier_ptr)
+copier_clear(class copier* copier_ptr)
 /* ---------------------------------------------------------------------- */
 /*
- *   initialize copier structure
+ *   clear copier
  */
 {
-
-	copier_ptr->n_user = (int *) free_check_null(copier_ptr->n_user);
-	copier_ptr->start = (int *) free_check_null(copier_ptr->start);
-	copier_ptr->end = (int *) free_check_null(copier_ptr->end);
+	copier_ptr->n_user.clear();
+	copier_ptr->start.clear();
+	copier_ptr->end.clear();
 	return (OK);
 }
 
-/* ---------------------------------------------------------------------- */
-int Phreeqc::
-copier_init(struct copier *copier_ptr)
-/* ---------------------------------------------------------------------- */
-/*
- *   initialize copier structure
- */
-{
-
-	copier_ptr->count = 0;
-	copier_ptr->max = 10;
-	copier_ptr->n_user =
-		(int *) PHRQ_malloc((size_t) (copier_ptr->max * sizeof(int)));
-	copier_ptr->start =
-		(int *) PHRQ_malloc((size_t) (copier_ptr->max * sizeof(int)));
-	copier_ptr->end =
-		(int *) PHRQ_malloc((size_t) (copier_ptr->max * sizeof(int)));
-	return (OK);
-}
 #include "StorageBin.h"
 
+/* ---------------------------------------------------------------------- */
 void Phreeqc::
 Use2cxxStorageBin(cxxStorageBin & sb)
+/* ---------------------------------------------------------------------- */
 {
 	//Add everything from use structure to storagebin sb
 
 	sb.Get_system().Set_io(sb.Get_io());
 	if (use.Get_mix_in())
 	{
-		cxxMix *entity = Utilities::Rxn_find(Rxn_mix_map, use.Get_n_mix_user());
+		cxxMix *entity = use.Get_mix_ptr();
 		if (entity != NULL)
 		{
 			sb.Set_Mix(use.Get_n_mix_user(), entity);
 		}
+
+		// put mix solutions in sb
+		cxxMix * mix_ptr = use.Get_mix_ptr();
+		std::map<int, LDBLE>::const_iterator cit;
+		for (cit = mix_ptr->Get_mixComps().begin(); cit != mix_ptr->Get_mixComps().end(); cit++)
+		{
+			cxxSolution *entity = Utilities::Rxn_find(Rxn_solution_map, cit->first);
+			if (entity != NULL)
+			{
+				sb.Set_Solution(cit->first, entity);
+			}
+		}
 	}
 	else if (use.Get_solution_in())
 	{
diff --git a/sundialsmath.cpp b/sundialsmath.cpp
index c060716f..0f0c4578 100644
--- a/sundialsmath.cpp
+++ b/sundialsmath.cpp
@@ -63,11 +63,18 @@
 #include "sundialsmath.h"
 #include "sundialstypes.h"
 
+#if defined(PHREEQCI_GUI)
+#ifdef _DEBUG
+#define new DEBUG_NEW
+#undef THIS_FILE
+static char THIS_FILE[] = __FILE__;
+#endif
+#endif
+
 #define ZERO RCONST(0.0)
 #define ONE  RCONST(1.0)
 #define TWO  RCONST(2.0)
 
-
 realtype
 UnitRoundoff(void)
 {
diff --git a/tally.cpp b/tally.cpp
index 994c6af2..969b165d 100644
--- a/tally.cpp
+++ b/tally.cpp
@@ -9,6 +9,15 @@
 #include "SSassemblage.h"
 #include "cxxKinetics.h"
 #include "Solution.h"
+
+#if defined(PHREEQCI_GUI)
+#ifdef _DEBUG
+#define new DEBUG_NEW
+#undef THIS_FILE
+static char THIS_FILE[] = __FILE__;
+#endif
+#endif
+
 /*   
      Calling sequence 
 
@@ -82,11 +91,11 @@ get_all_components(void)
 	add_all_components_tally();
 
 	// add secondary master species
-	for (i = 0; i < count_master; i++)
+	for (i = 0; i < (int)master.size(); i++)
 	{
 		if (master[i]->total > 0.0 && master[i]->s->type == AQ && master[i]->primary == TRUE)
 		{
-			for (int j = i + 1; j < count_master; j++)
+			for (int j = i + 1; j < (int)master.size(); j++)
 			{
 				if (master[j]->elt->primary == master[i])
 				{
@@ -105,7 +114,7 @@ get_all_components(void)
  *   Count components + Alkalinity + total_h + total_o
  */
 	tally_count_component = 3;
-	for (i = 0; i < count_master; i++)
+	for (i = 0; i < (int)master.size(); i++)
 	{
 		if (master[i]->total > 0.0 && master[i]->s->type == AQ)
 		{
@@ -117,9 +126,8 @@ get_all_components(void)
  *   Buffer contains an entry for every primary master
  *   species that can be used in the transport problem.
  */
-	t_buffer =
-		(struct tally_buffer *) PHRQ_malloc((size_t) tally_count_component *
-											sizeof(struct tally_buffer));
+	t_buffer = (class tally_buffer *) PHRQ_malloc(
+		(size_t)tally_count_component * sizeof(class tally_buffer));
 
 	// store alkalinity
 	j = 0;
@@ -140,7 +148,7 @@ get_all_components(void)
 	compute_gfw("O", &(t_buffer[j].gfw));
 	j++;
 
-	for (i = 0; i < count_master; i++)
+	for (i = 0; i < (int)master.size(); i++)
 	{
 		if (master[i]->total > 0.0 && master[i]->s->type == AQ)
 		{
@@ -157,63 +165,6 @@ get_all_components(void)
 	count_tally_table_rows = tally_count_component;
 	return (OK);
 }
-#ifdef SKIP
-/* ---------------------------------------------------------------------- */
-int Phreeqc::
-get_all_components(void)
-/* ---------------------------------------------------------------------- */
-{
-/*
- *   Counts components in any defined solution, gas_phase, exchanger,
- *   surface, or pure_phase_assemblage
- *
- *   Returns n_comp, which is total, including H, O, elements, and Charge
- *           names contains character strings with names of components
- */
-	int i, j;
-/*
- *   Accumulate all aqueous components
- */
-	add_all_components_tally();
-/*
- *   Count components, 2 for hydrogen, oxygen,  + others,
- */
-	tally_count_component = 0;
-	for (i = 0; i < count_master; i++)
-	{
-		if (master[i]->total > 0.0 && master[i]->s->type == AQ)
-		{
-			tally_count_component++;
-		}
-	}
-/*
- *   Put information in buffer.
- *   Buffer contains an entry for every primary master
- *   species that can be used in the transport problem.
- *   Each entry in buffer is sent to HST for transort.
- */
-	t_buffer =
-		(struct tally_buffer *) PHRQ_malloc((size_t) tally_count_component *
-											sizeof(struct tally_buffer));
-	j = 0;
-	for (i = 0; i < count_master; i++)
-	{
-		if (master[i]->total > 0.0 && master[i]->s->type == AQ)
-		{
-			t_buffer[j].name = master[i]->elt->name;
-			t_buffer[j].master = master[i];
-			t_buffer[j].gfw = master[i]->elt->gfw;
-			j++;
-		}
-	}
-	/*
-	 *  Return value
-	 */
-	/**n_comp = count_component;*/
-	count_tally_table_rows = tally_count_component;
-	return (OK);
-}
-#endif
 /* ---------------------------------------------------------------------- */
 int Phreeqc::
 store_tally_table(LDBLE * l_array, int row_dim_in, int col_dim, LDBLE fill_factor)
@@ -221,7 +172,8 @@ store_tally_table(LDBLE * l_array, int row_dim_in, int col_dim, LDBLE fill_facto
 {
 	int i, j;
 	int row_dim = row_dim_in + 1;
-	if (tally_table == NULL)
+	//if (tally_table == NULL)
+	if (tally_table.size() == 0)
 	{
 		input_error++;
 		error_msg("Tally table not defined, get_tally_table_rows_columns",
@@ -279,9 +231,9 @@ store_tally_table(LDBLE * l_array, int row_dim_in, int col_dim, LDBLE fill_facto
 	/*
 	 * Add row for total moles of reactant
 	 */
-	for (i = 0; i < count_tally_table_columns; i++)
+	for (size_t i = 0; i < count_tally_table_columns; i++)
 	{
-		l_array[i * row_dim + count_tally_table_rows] =
+		l_array[i * (size_t)row_dim + count_tally_table_rows] =
 				tally_table[i].moles / fill_factor;
 	}
 	return (OK);
@@ -294,15 +246,15 @@ get_tally_table_rows_columns(int *rows, int *columns)
 {
 	*rows = 0;
 	*columns = 0;
-	if (tally_table == NULL)
+	if (tally_table.size() == 0)
 	{
 		input_error++;
 		error_msg("tally table not defined, get_tally_table_rows_columns",
 				  CONTINUE);
 		return (ERROR);
 	}
-	*rows = count_tally_table_rows;
-	*columns = count_tally_table_columns;
+	*rows = (int)count_tally_table_rows;
+	*columns = (int)count_tally_table_columns;
 	return (OK);
 }
 
@@ -315,7 +267,7 @@ get_tally_table_row_heading(int row, char *string)
 	 *  row is C row number
 	 */
 	strcpy(string, "");
-	if (tally_table == NULL)
+	if (tally_table.size() == 0)
 	{
 		input_error++;
 		error_msg("Tally table not defined, get_tally_table row_heading",
@@ -344,7 +296,7 @@ get_tally_table_column_heading(int column, int *type, char *string)
 	 */
 	*type = -1;
 	strcpy(string, "");
-	if (tally_table == NULL)
+	if (tally_table.size() == 0)
 	{
 		input_error++;
 		error_msg("tally table not defined, get_tally_table_column_heading",
@@ -370,22 +322,20 @@ free_tally_table(void)
 /* ---------------------------------------------------------------------- */
 {
 	int i, k;
-	if (tally_table == NULL)
+	if (tally_table.size() == 0)
 		return (OK);
 	for (i = 0; i < count_tally_table_columns; i++)
 	{
-		if (tally_table[i].formula != NULL)
-			tally_table[i].formula =
-				(struct elt_list *) free_check_null(tally_table[i].formula);
+		if (tally_table[i].formula.size() != 0)
+			tally_table[i].formula.clear();
 		for (k = 0; k < 3; k++)
 		{
-			tally_table[i].total[k] =
-				(struct tally_buffer *) free_check_null(tally_table[i].
-														total[k]);
+			tally_table[i].total[k] = (class tally_buffer *) free_check_null(
+				tally_table[i].total[k]);
 		}
 	}
-	tally_table = (struct tally *) free_check_null(tally_table);
-	t_buffer = (struct tally_buffer *) free_check_null(t_buffer);
+	//tally_table = (class tally *) free_check_null(tally_table);
+	t_buffer = (class tally_buffer *) free_check_null(t_buffer);
 	return (OK);
 }
 
@@ -474,7 +424,7 @@ fill_tally_table(int *n_user, int index_conservative, int n_buffer)
  */
 	int found;
 	LDBLE moles;
-	//char *ptr;
+	//const char* cptr;
 	/*
 	 *  Cycle through tally table columns
 	 */
@@ -518,7 +468,7 @@ fill_tally_table(int *n_user, int index_conservative, int n_buffer)
 				cxxNameDouble::iterator jit = solution_ptr->Get_totals().begin();
 				for ( ; jit != solution_ptr->Get_totals().end(); jit++)
 				{
-					struct master *master_ptr = master_bsearch(jit->first.c_str());
+					class master *master_ptr = master_bsearch(jit->first.c_str());
 					master_ptr->total = jit->second;
 				}
 
@@ -535,53 +485,6 @@ fill_tally_table(int *n_user, int index_conservative, int n_buffer)
 				tally_table[i].total[n_buffer][2].moles = solution_ptr->Get_total_o();
 			}
 			break;
-#ifdef SKIP
-		case Solution:
-/*
- *   fill solution
- */
-			if (n_user[Solution] < 0 || n_buffer == 0)
-				break;
-			{
-				cxxSolution *solution_ptr;
-				if (i == 0)
-				{
-					solution_ptr = Utilities::Rxn_find(Rxn_solution_map, index_conservative);
-				}
-				else if (i == 1)
-				{
-					solution_ptr = Utilities::Rxn_find(Rxn_solution_map, n_user[Solution]);
-				}
-				else
-				{
-					solution_ptr = NULL;
-					error_msg
-						("Solution is not in first two columns of tally_table",
-						STOP);
-				}
-				if (solution_ptr == NULL)
-					break;
-				xsolution_zero();
-				add_solution(solution_ptr, 1.0, 1.0);
-				count_elts = 0;
-				paren_count = 0;
-				for (int j = 0; j < count_master; j++)
-				{
-					if (master[j]->total > 0.0)
-					{
-						char * temp_name = string_duplicate(master[j]->elt->primary->elt->name);
-						ptr = temp_name;
-						get_elts_in_species(&ptr, master[j]->total);
-						free_check_null(temp_name);
-					}
-				}
-				qsort(elt_list, (size_t) count_elts,
-					(size_t) sizeof(struct elt_list), elt_list_compare);
-				elt_list_combine();
-				elt_list_to_tally_table(tally_table[i].total[n_buffer]);
-			}
-			break;
-#endif
 		case Reaction:
 			/*
 			 *   fill reaction
@@ -654,8 +557,6 @@ fill_tally_table(int *n_user, int index_conservative, int n_buffer)
 				{
 					add_elt_list(exchange_ptr->Get_exchange_comps()[j].Get_totals(), 1.0);
 				}
-				qsort(elt_list, (size_t) count_elts,
-					(size_t) sizeof(struct elt_list), elt_list_compare);
 				elt_list_combine();
 				elt_list_to_tally_table(tally_table[i].total[n_buffer]);
 			}
@@ -676,8 +577,6 @@ fill_tally_table(int *n_user, int index_conservative, int n_buffer)
 				{
 					add_elt_list(surface_ptr->Get_surface_comps()[j].Get_totals(), 1.0);
 				}
-				qsort(elt_list, (size_t) count_elts,
-					(size_t) sizeof(struct elt_list), elt_list_compare);
 				elt_list_combine();
 				elt_list_to_tally_table(tally_table[i].total[n_buffer]);
 			}
@@ -705,7 +604,7 @@ fill_tally_table(int *n_user, int index_conservative, int n_buffer)
 					{
 						comp_ptr = &(ss_ptr->Get_ss_comps()[k]);
 						int l;
-						struct phase *phase_ptr = phase_bsearch(comp_ptr->Get_name().c_str(), &l, FALSE);
+						class phase *phase_ptr = phase_bsearch(comp_ptr->Get_name().c_str(), &l, FALSE);
 						if (phase_ptr->name == tally_table[i].name)
 							break;
 						if (strcmp_nocase(phase_ptr->name, tally_table[i].name) == 0)
@@ -743,12 +642,10 @@ fill_tally_table(int *n_user, int index_conservative, int n_buffer)
 				for (size_t l = 0; l < gc->size(); l++)
 				{
 					int k;
-					struct phase *phase_ptr = phase_bsearch((*gc)[l].Get_phase_name().c_str(), &k, FALSE);
+					class phase *phase_ptr = phase_bsearch((*gc)[l].Get_phase_name().c_str(), &k, FALSE);
 
 					add_elt_list(phase_ptr->next_elt, (*gc)[l].Get_moles());
 				}
-				qsort(elt_list, (size_t) count_elts,
-					(size_t) sizeof(struct elt_list), elt_list_compare);
 				elt_list_combine();
 				elt_list_to_tally_table(tally_table[i].total[n_buffer]);
 				break;
@@ -803,7 +700,7 @@ fill_tally_table(int *n_user, int index_conservative, int n_buffer)
 
 /* ---------------------------------------------------------------------- */
 int Phreeqc::
-elt_list_to_tally_table(struct tally_buffer *buffer_ptr)
+elt_list_to_tally_table(class tally_buffer *buffer_ptr)
 /* ---------------------------------------------------------------------- */
 {
 	int i, j;
@@ -848,7 +745,7 @@ elt_list_to_tally_table(struct tally_buffer *buffer_ptr)
 
 /* ---------------------------------------------------------------------- */
 int Phreeqc::
-master_to_tally_table(struct tally_buffer *buffer_ptr)
+master_to_tally_table(class tally_buffer *buffer_ptr)
 /* ---------------------------------------------------------------------- */
 {
 	int i, j;
@@ -860,7 +757,7 @@ master_to_tally_table(struct tally_buffer *buffer_ptr)
 	 * copy element list amounts to buffer in tally table
 	 * for column number
 	 */
-	for (j  = 0; j < count_master; j++)
+	for (j  = 0; j < (int)master.size(); j++)
 	{
 		if (master[j]->total <= 0)
 			continue;
@@ -899,11 +796,12 @@ build_tally_table(void)
  *   Also calculates a number greater than all user numbers and
  *   stores in global variable first_user_number.
  */
-	int j, k, l, n, p, save_print_use;
+	int j, k, l, p, save_print_use;
+	size_t n;
 	int count_tt_pure_phase, count_tt_ss_phase, count_tt_kinetics;
-	struct phase *phase_ptr;
+	class phase *phase_ptr;
 	char token[MAX_LENGTH];
-	char *ptr;
+	const char* cptr;
 /*
  *  make list of all elements in all entitites
  *  defines the number of rows in the table
@@ -989,7 +887,7 @@ build_tally_table(void)
 			{
 				cxxPPassemblageComp * comp_ptr = &(jit->second);
 				int l;
-				struct phase * phase_ptr = phase_bsearch(jit->first.c_str(), &l, FALSE);
+				class phase * phase_ptr = phase_bsearch(jit->first.c_str(), &l, FALSE);
 				/* 
 				 * check if already in tally_table
 				 */
@@ -1017,18 +915,16 @@ build_tally_table(void)
 				if (comp_ptr->Get_add_formula().size() > 0)
 				{
 					strcpy(token, comp_ptr->Get_add_formula().c_str());
-					ptr = &(token[0]);
-					get_elts_in_species(&ptr, 1.0);
+					cptr = &(token[0]);
+					get_elts_in_species(&cptr, 1.0);
 				}
 				else
 				{
 					strcpy(token, phase_ptr->formula);
 					add_elt_list(phase_ptr->next_elt, 1.0);
 				}
-				qsort(elt_list, (size_t) count_elts,
-					  (size_t) sizeof(struct elt_list), elt_list_compare);
 				elt_list_combine();
-				tally_table[n].formula = elt_list_save();
+				tally_table[n].formula = elt_list_vsave();
 			}
 		}
 	}
@@ -1053,7 +949,7 @@ build_tally_table(void)
 				{
 					cxxSScomp *comp_ptr = &(ss_ptr->Get_ss_comps()[k]);
 					int l;
-					struct phase *phase_ptr = phase_bsearch(comp_ptr->Get_name().c_str(), &l, FALSE);
+					class phase *phase_ptr = phase_bsearch(comp_ptr->Get_name().c_str(), &l, FALSE);
 					/* 
 					 * check if already in tally_table
 					 */
@@ -1077,10 +973,8 @@ build_tally_table(void)
 					paren_count = 0;
 					strcpy(token, phase_ptr->formula);
 					add_elt_list(phase_ptr->next_elt, 1.0);
-					qsort(elt_list, (size_t) count_elts,
-						  (size_t) sizeof(struct elt_list), elt_list_compare);
 					elt_list_combine();
-					tally_table[n].formula = elt_list_save();
+					tally_table[n].formula = elt_list_vsave();
 				}
 			}
 		}
@@ -1139,45 +1033,16 @@ build_tally_table(void)
 					{
 						std::string name = it->first;
 						LDBLE coef = it->second;
-						char * temp_name = string_duplicate(name.c_str());
-						ptr = temp_name;
-						get_elts_in_species(&ptr, 1.0 * coef);
-						free_check_null(temp_name);
+						cptr = name.c_str();
+						get_elts_in_species(&cptr, 1.0 * coef);
 					}
 				}
-				qsort(elt_list, (size_t) count_elts,
-					  (size_t) sizeof(struct elt_list), elt_list_compare);
 				elt_list_combine();
-				tally_table[n].formula = elt_list_save();
+				tally_table[n].formula = elt_list_vsave();
 			}
 		}
 	}
 
-#ifdef SKIP
-	/*
-	 *  Debug print for table definition
-	 */
-	output_msg(sformatf( "List of rows for tally table\n"));
-	for (i = 0; i < count_tally_table_rows; i++)
-	{
-		output_msg(sformatf( "\t%-s\n", buffer[i].name));
-	}
-	output_msg(sformatf( "\nList of columns for tally table\n"));
-	for (i = 0; i < count_tally_table_columns; i++)
-	{
-		output_msg(sformatf( "\t%-20s\tType: %d\n",
-				   tally_table[i].name, tally_table[i].type));
-		if (tally_table[i].formula != NULL)
-		{
-			for (j = 0; tally_table[i].formula[j].elt != NULL; j++)
-			{
-				output_msg(sformatf( "\t\t%-10s\t%f\n",
-						   tally_table[i].formula[j].elt->name,
-						   (double) tally_table[i].formula[j].coef));
-			}
-		}
-	}
-#endif
 	pr.use = save_print_use;
 	return (OK);
 }
@@ -1299,8 +1164,8 @@ calc_dummy_kinetic_reaction_tally(cxxKinetics *kinetics_ptr)
  *    Go through kinetic components and add positive amount of each reactant
  */
 	LDBLE coef;
-	char *ptr;
-	struct phase *phase_ptr;
+	const char* cptr;
+	class phase *phase_ptr;
 /*
  *   Go through list and generate list of elements and
  *   coefficient of elements in reaction
@@ -1331,11 +1196,8 @@ calc_dummy_kinetic_reaction_tally(cxxKinetics *kinetics_ptr)
 			cxxNameDouble::iterator it = kinetics_comp_ptr->Get_namecoef().begin();
 			for ( ; it != kinetics_comp_ptr->Get_namecoef().end(); it++)
 			{
-				std::string name = it->first;
-				char * temp_name = string_duplicate(name.c_str());
-				ptr = temp_name;
-				get_elts_in_species(&ptr, coef);
-				free_check_null(temp_name);
+				cptr = it->first.c_str();
+				get_elts_in_species(&cptr, coef);
 			}
 		}
 	}
@@ -1353,18 +1215,15 @@ extend_tally_table(void)
 	 * adds another column to tally_table
 	 * increments number of columns
 	 */
-	tally_table =
-		(struct tally *) PHRQ_realloc((void *) tally_table,
-									  (size_t) (count_tally_table_columns +
-												1) * sizeof(struct tally));
-	if (tally_table == NULL)
-		malloc_error();
+	//tally_table = (class tally *) PHRQ_realloc((void *) tally_table,
+	//	(count_tally_table_columns + 1) * sizeof(class tally));
+	//if (tally_table == NULL)
+	//	malloc_error();
+	tally_table.resize(count_tally_table_columns + 1);
 	for (i = 0; i < 3; i++)
 	{
-		tally_table[count_tally_table_columns].total[i] =
-			(struct tally_buffer *)
-			PHRQ_malloc((size_t) (count_tally_table_rows) *
-						sizeof(struct tally_buffer));
+		tally_table[count_tally_table_columns].total[i] = (class tally_buffer *)
+			PHRQ_malloc(count_tally_table_rows * sizeof(class tally_buffer));
 		if (tally_table[count_tally_table_columns].total[i] == NULL)
 			malloc_error();
 		for (j = 0; j < count_tally_table_rows; j++)
@@ -1379,7 +1238,6 @@ extend_tally_table(void)
 	tally_table[count_tally_table_columns].type = UnKnown;
 	tally_table[count_tally_table_columns].add_formula = NULL;
 	tally_table[count_tally_table_columns].moles = 0.0;
-	tally_table[count_tally_table_columns].formula = NULL;
 	count_tally_table_columns++;
 	return (OK);
 }
diff --git a/tidy.cpp b/tidy.cpp
index 2199e67c..4c95089b 100644
--- a/tidy.cpp
+++ b/tidy.cpp
@@ -10,6 +10,14 @@
 
 #define ZERO_TOL 1.0e-30
 
+#if defined(PHREEQCI_GUI)
+#ifdef _DEBUG
+#define new DEBUG_NEW
+#undef THIS_FILE
+static char THIS_FILE[] = __FILE__;
+#endif
+#endif
+
 /* ---------------------------------------------------------------------- */
 int Phreeqc::
 tidy_model(void)
@@ -20,6 +28,7 @@ tidy_model(void)
 	/*
 	 * Determine if any new elements, species, phases have been read
 	 */
+	overall_iterations = 0;
 	state = INITIALIZE;
 	new_model = FALSE;
 	new_pp_assemblage = FALSE;
@@ -149,15 +158,14 @@ tidy_model(void)
 /* species */
 	if (new_model == TRUE)
 	{
-		qsort(s, (size_t) count_s, (size_t) sizeof(struct species *), s_compare);
+		if (s.size() > 1) qsort(&s[0], s.size(), sizeof(class species *), s_compare);
 
 /* master species */
-		qsort(master, (unsigned) count_master, sizeof(struct master *), master_compare);
-
+		if (master.size() > 1) qsort(&master[0], master.size(), sizeof(class master *), master_compare);
 /* elements */
-		qsort(elements, (size_t) count_elements, (size_t) sizeof(struct element *), element_compare);
+		if (elements.size() > 1) qsort(&elements[0], elements.size(), sizeof(class element *), element_compare);
 /* phases */
-		qsort(phases, (size_t) count_phases, (size_t) sizeof(struct phase *), phase_compare);
+		if (phases.size() > 1) qsort(&phases[0], phases.size(), sizeof(class phase *), phase_compare);
 
 	}
 
@@ -291,7 +299,45 @@ tidy_model(void)
 	{
 		tidy_solutions();
 	}
-
+/*
+* need to update exchange and surface related in case anything has changed
+*/
+	if (keycount[Keywords::KEY_KINETICS] > 0 ||
+		keycount[Keywords::KEY_KINETICS_RAW] > 0 ||
+		keycount[Keywords::KEY_KINETICS_MODIFY] ||
+		keycount[Keywords::KEY_EXCHANGE] > 0 ||
+		keycount[Keywords::KEY_EXCHANGE_RAW] > 0 ||
+		keycount[Keywords::KEY_EXCHANGE_MODIFY])
+	{
+		update_kin_exchange();
+	}
+	if (keycount[Keywords::KEY_EQUILIBRIUM_PHASES] > 0 ||
+		keycount[Keywords::KEY_EQUILIBRIUM_PHASES_RAW] > 0 ||
+		keycount[Keywords::KEY_EQUILIBRIUM_PHASES_MODIFY] ||
+		keycount[Keywords::KEY_EXCHANGE] > 0 ||
+		keycount[Keywords::KEY_EXCHANGE_RAW] > 0 ||
+		keycount[Keywords::KEY_EXCHANGE_MODIFY])
+	{
+		update_min_exchange();
+	}
+	if (keycount[Keywords::KEY_EQUILIBRIUM_PHASES] > 0 ||
+		keycount[Keywords::KEY_EQUILIBRIUM_PHASES_RAW] > 0 ||
+		keycount[Keywords::KEY_EQUILIBRIUM_PHASES_MODIFY] ||
+		keycount[Keywords::KEY_SURFACE] > 0 ||
+		keycount[Keywords::KEY_SURFACE_RAW] > 0 ||
+		keycount[Keywords::KEY_SURFACE_MODIFY] > 0)
+	{
+		update_min_surface();
+	}
+	if (keycount[Keywords::KEY_KINETICS] > 0 ||
+		keycount[Keywords::KEY_KINETICS_RAW] > 0 ||
+		keycount[Keywords::KEY_KINETICS_MODIFY] > 0 ||
+		keycount[Keywords::KEY_SURFACE] > 0 ||
+		keycount[Keywords::KEY_SURFACE_RAW] > 0 ||
+		keycount[Keywords::KEY_SURFACE_MODIFY] > 0)
+	{
+		update_kin_surface();
+	}
 	/*      if (new_model || new_exchange || new_pp_assemblage || new_surface || new_gas_phase || new_kinetics) reset_last_model(); */
 	if (new_model)
 	{
@@ -415,9 +461,9 @@ check_species_input(void)
 	int return_value;
 
 	return_value = OK;
-	for (i = 0; i < count_s; i++)
+	for (i = 0; i < (int)s.size(); i++)
 	{
-		if (s[i]->next_elt == NULL)
+		if (s[i]->next_elt.size() == 0)
 		{
 			input_error++;
 			return_value = ERROR;
@@ -426,7 +472,7 @@ check_species_input(void)
 					s[i]->name);
 			error_msg(error_string, CONTINUE);
 		}
-		if (s[i]->rxn == NULL)
+		if (s[i]->rxn.token.size() == 0)
 		{
 			input_error++;
 			return_value = ERROR;
@@ -437,9 +483,8 @@ check_species_input(void)
 		}
 		else
 		{
-			select_log_k_expression(s[i]->logk, s[i]->rxn->logk);
-			add_other_logk(s[i]->rxn->logk, s[i]->count_add_logk,
-						   s[i]->add_logk);
+			select_log_k_expression(s[i]->logk, s[i]->rxn.logk);
+			add_other_logk(s[i]->rxn.logk, s[i]->add_logk);
 		}
 	}
 	return (return_value);
@@ -450,18 +495,19 @@ int Phreeqc::
 select_log_k_expression(LDBLE * source_k, LDBLE * target_k)
 /* ---------------------------------------------------------------------- */
 {
-	int j, analytic;
+	int j;
+	bool analytic;
 
-	analytic = FALSE;
+	analytic = false;
 	for (j = T_A1; j <= T_A6; j++)
 	{
 		if (source_k[j] != 0.0)
 		{
-			analytic = TRUE;
+			analytic = true;
 			break;
 		}
 	}
-	if (analytic == TRUE)
+	if (analytic)
 	{
 		target_k[logK_T0] = 0.0;
 		target_k[delta_h] = 0.0;
@@ -495,12 +541,12 @@ tidy_logk(void)
  */
 {
 	int i;
-	for (i = 0; i < count_logk; i++)
+	for (i = 0; i < (int)logk.size(); i++)
 	{
 		select_log_k_expression(logk[i]->log_k_original, logk[i]->log_k);
 		logk[i]->done = FALSE;
 	}
-	for (i = 0; i < count_logk; i++)
+	for (i = 0; i < (int)logk.size(); i++)
 	{
 		if (logk[i]->done == FALSE)
 		{
@@ -512,46 +558,40 @@ tidy_logk(void)
 
 /* ---------------------------------------------------------------------- */
 int Phreeqc::
-add_other_logk(LDBLE * source_k, int count_add_logk,
-			   struct name_coef *add_logk)
+add_other_logk(LDBLE * source_k, std::vector<class name_coef> &add_logk)
 /* ---------------------------------------------------------------------- */
 {
-	int i, j, analytic;
-	struct logk *logk_ptr;
-	char token[MAX_LENGTH];
+	int j;
+	bool analytic;
+	class logk *logk_ptr;
 	LDBLE coef;
-	ENTRY item, *found_item;
 
-	if (count_add_logk == 0)
-		return (OK);
-	for (i = 0; i < count_add_logk; i++)
+	for (size_t i = 0; i < add_logk.size(); i++)
 	{
 		coef = add_logk[i].coef;
-		strcpy(token, add_logk[i].name);
+		std::string token = add_logk[i].name;
 		str_tolower(token);
-		item.key = token;
-		item.data = NULL;
-		found_item = hsearch_multi(logk_hash_table, item, FIND);
-		if (found_item == NULL)
+		std::map<std::string, class logk *>::iterator l_it = logk_map.find(token);
+		if (l_it == logk_map.end())
 		{
 			input_error++;
 			error_string = sformatf(
 					"Could not find named temperature expression, %s\n",
-					token);
+					token.c_str());
 			error_msg(error_string, CONTINUE);
 			return (ERROR);
 		}
-		logk_ptr = (struct logk *) found_item->data;
-		analytic = FALSE;
+		logk_ptr = l_it->second;
+		analytic = false;
 		for (j = T_A1; j <= T_A6; j++)
 		{
 			if (logk_ptr->log_k[j] != 0.0)
 			{
-				analytic = TRUE;
+				analytic = true;
 				break;
 			}
 		}
-		if (analytic == TRUE)
+		if (analytic)
 		{
 			for (j = T_A1; j <= T_A6; j++)
 			{
@@ -573,14 +613,12 @@ add_other_logk(LDBLE * source_k, int count_add_logk,
 
 /* ---------------------------------------------------------------------- */
 int Phreeqc::
-add_logks(struct logk *logk_ptr, int repeats)
+add_logks(class logk *logk_ptr, int repeats)
 /* ---------------------------------------------------------------------- */
 {
 	int i, j;
-	struct logk *next_logk_ptr;
-	char token[MAX_LENGTH];
+	class logk *next_logk_ptr;
 	LDBLE coef;
-	ENTRY item, *found_item;
 	/*
 	 *  Adds in other named_expressions to get complete log K
 	 *  Evaluates others recursively if necessary
@@ -593,24 +631,22 @@ add_logks(struct logk *logk_ptr, int repeats)
 		error_msg(error_string, CONTINUE);
 		return (ERROR);
 	}
-	for (i = 0; i < logk_ptr->count_add_logk; i++)
+	for (i = 0; i < (int)logk_ptr->add_logk.size(); i++)
 	{
 		coef = logk_ptr->add_logk[i].coef;
-		strcpy(token, logk_ptr->add_logk[i].name);
+		std::string token = logk_ptr->add_logk[i].name;
 		str_tolower(token);
-		item.key = token;
-		item.data = NULL;
-		found_item = hsearch_multi(logk_hash_table, item, FIND);
-		if (found_item == NULL)
+		std::map<std::string, class logk*>::iterator l_it = logk_map.find(token);
+		if (l_it == logk_map.end())
 		{
 			input_error++;
 			error_string = sformatf(
 					"Could not find named temperature expression, %s\n",
-					token);
+					token.c_str());
 			error_msg(error_string, CONTINUE);
 			return (ERROR);
 		}
-		next_logk_ptr = (struct logk *) found_item->data;
+		next_logk_ptr = l_it->second;
 		if (next_logk_ptr->done == FALSE)
 		{
 			/*output_msg(sformatf( "Done == FALSE\n", token)); */
@@ -630,24 +666,22 @@ add_logks(struct logk *logk_ptr, int repeats)
 
 /* ---------------------------------------------------------------------- */
 LDBLE Phreeqc::
-coef_in_master(struct master * master_ptr)
+coef_in_master(class master * master_ptr)
 /* ---------------------------------------------------------------------- */
 {
 	int l;
 	LDBLE coef;
-	char *ptr;
-	char elt_name[MAX_LENGTH];
-	struct elt_list *next_elt;
+	const char* cptr;
+	std::string elt_name;
+	const class elt_list *next_elt;
 
 	coef = 0.0;
-	char * temp_name = string_duplicate(master_ptr->elt->name);
-	ptr = temp_name;
-	get_elt(&ptr, elt_name, &l);
-	free_check_null(temp_name);
-	for (next_elt = master_ptr->s->next_elt; next_elt->elt != NULL;
+	cptr = master_ptr->elt->name;
+	get_elt(&cptr, elt_name, &l);
+	for (next_elt = &master_ptr->s->next_elt[0]; next_elt->elt != NULL;
 		 next_elt++)
 	{
-		if (strcmp(elt_name, next_elt->elt->name) == 0)
+		if (strcmp(elt_name.c_str(), next_elt->elt->name) == 0)
 		{
 			coef = next_elt->coef;
 			break;
@@ -667,7 +701,7 @@ rewrite_eqn_to_secondary(void)
  */
 	LDBLE coef;
 	int repeat, i, add_count;
-	struct rxn_token_temp *token_ptr;
+	class rxn_token_temp *token_ptr;
 /*
  *
  */
@@ -706,7 +740,7 @@ rewrite_eqn_to_secondary(void)
 				&& token_ptr->s->primary == NULL)
 			{
 				coef = token_ptr->coef;
-				trxn_add(token_ptr->s->rxn, coef, TRUE);
+				trxn_add(token_ptr->s->rxn, coef, true);
 				repeat = TRUE;
 				break;
 			}
@@ -728,8 +762,8 @@ replace_solids_gases(void)
 	LDBLE coef;
 	int n;
 	int repeat, i, add_count;
-	struct rxn_token_temp *token_ptr;
-	struct phase *phase_ptr;
+	class rxn_token_temp *token_ptr;
+	class phase *phase_ptr;
 	int replaced;
 	char token[MAX_LENGTH];
 /*
@@ -785,12 +819,12 @@ replace_solids_gases(void)
 				   output_msg(sformatf( "Reaction to add.\n"));
 				   rxn_print(phase_ptr->rxn);
 				 */
-				trxn_add_phase(phase_ptr->rxn, coef, FALSE);
+				trxn_add_phase(phase_ptr->rxn, coef, false);
 
 				/* remove solid/gas from trxn list */
-				trxn.token[i].name = phase_ptr->rxn->token[0].name;
-				trxn.token[i].s = phase_ptr->rxn->token[0].s;
-				trxn.token[i].coef = -coef * phase_ptr->rxn->token[0].coef;
+				trxn.token[i].name = phase_ptr->rxn.token[0].name;
+				trxn.token[i].s = phase_ptr->rxn.token[0].s;
+				trxn.token[i].coef = -coef * phase_ptr->rxn.token[0].coef;
 				repeat = TRUE;
 				replaced = TRUE;
 				/* debug
@@ -855,7 +889,7 @@ rewrite_eqn_to_primary(void)
 		{
 			if (trxn.token[j].s->primary == NULL)
 			{
-				trxn_add(trxn.token[j].s->rxn, trxn.token[j].coef, TRUE);
+				trxn_add(trxn.token[j].s->rxn, trxn.token[j].coef, true);
 				repeat = TRUE;
 				break;
 			}
@@ -888,7 +922,7 @@ tidy_gas_phase(void)
 		for (size_t j = 0; j < gas_phase_ptr->Get_gas_comps().size(); j++)
 		{
 			int k;
-			struct phase *phase_ptr = phase_bsearch(gas_phase_ptr->Get_gas_comps()[j].Get_phase_name().c_str(), &k, FALSE);
+			class phase *phase_ptr = phase_bsearch(gas_phase_ptr->Get_gas_comps()[j].Get_phase_name().c_str(), &k, FALSE);
 			if (phase_ptr == NULL)
 			{
 				input_error++;
@@ -932,9 +966,14 @@ tidy_gas_phase(void)
 					{
 						P += gas_phase_ptr->Get_gas_comps()[j].Get_p_read();
 						if (!PR)
-							gas_phase_ptr->Get_gas_comps()[j].Set_moles(
-							gas_phase_ptr->Get_gas_comps()[j].Get_p_read() * gas_phase_ptr->Get_volume() /
-							R_LITER_ATM / gas_phase_ptr->Get_temperature());
+						{
+							double moles = gas_phase_ptr->Get_gas_comps()[j].Get_p_read() * gas_phase_ptr->Get_volume() /
+								R_LITER_ATM / gas_phase_ptr->Get_temperature();
+							gas_phase_ptr->Get_gas_comps()[j].Set_moles(moles);
+							gas_phase_ptr->Get_gas_comps()[j].Set_p(gas_phase_ptr->Get_gas_comps()[j].Get_p_read());
+							gas_phase_ptr->Get_gas_comps()[j].Set_phi(1.0);
+							gas_phase_ptr->Get_gas_comps()[j].Set_f(gas_phase_ptr->Get_gas_comps()[j].Get_p_read());
+						}
 					}
 					else
 					{
@@ -960,10 +999,15 @@ tidy_gas_phase(void)
 						{
 							P += gas_phase_ptr->Get_gas_comps()[j].Get_p_read();
 							if (!PR)
-								gas_phase_ptr->Get_gas_comps()[j].Set_moles (
-								gas_phase_ptr->Get_gas_comps()[j].Get_p_read() *
-								gas_phase_ptr->Get_volume() / R_LITER_ATM /
-								gas_phase_ptr->Get_temperature());
+							{
+								double moles = gas_phase_ptr->Get_gas_comps()[j].Get_p_read() *
+									gas_phase_ptr->Get_volume() / R_LITER_ATM /
+									gas_phase_ptr->Get_temperature();
+								gas_phase_ptr->Get_gas_comps()[j].Set_moles(moles);
+								gas_phase_ptr->Get_gas_comps()[j].Set_p(gas_phase_ptr->Get_gas_comps()[j].Get_p_read());
+								gas_phase_ptr->Get_gas_comps()[j].Set_phi(1.0);
+								gas_phase_ptr->Get_gas_comps()[j].Set_f(gas_phase_ptr->Get_gas_comps()[j].Get_p_read());
+							}
 						}
 						else
 						{
@@ -980,15 +1024,21 @@ tidy_gas_phase(void)
 
 			if (PR && P > 0)
 			{
-				std::vector<struct phase *> phase_ptrs;
+				std::vector<class phase *> phase_ptrs;
 				size_t j_PR;
 				std::vector<cxxGasComp> &gc = gas_phase_ptr->Get_gas_comps();
 				for (j_PR = 0; j_PR < gas_phase_ptr->Get_gas_comps().size(); j_PR++)
 				{
 					int k;
-					struct phase *phase_ptr = phase_bsearch(gas_phase_ptr->Get_gas_comps()[j_PR].Get_phase_name().c_str(), &k, FALSE);
+					class phase *phase_ptr = phase_bsearch(gas_phase_ptr->Get_gas_comps()[j_PR].Get_phase_name().c_str(), &k, FALSE);
 					if (gc[j_PR].Get_p_read() == 0)
+					{
+						gc[j_PR].Set_moles(0.0);
+						gc[j_PR].Set_p(0.0);
+						gc[j_PR].Set_phi(1.0);
+						gc[j_PR].Set_f(0.0);
 						continue;
+					}
 					if (phase_ptr)
 					{
 						phase_ptr->moles_x = gc[j_PR].Get_p_read() / P;
@@ -1004,15 +1054,21 @@ tidy_gas_phase(void)
 				for (j_PR = 0; j_PR < gas_phase_ptr->Get_gas_comps().size(); j_PR++)
 				{
 					int k;
-					struct phase *phase_ptr = phase_bsearch(gc[j_PR].Get_phase_name().c_str(), &k, FALSE);
+					class phase *phase_ptr = phase_bsearch(gc[j_PR].Get_phase_name().c_str(), &k, FALSE);
 					if (gc[j_PR].Get_p_read() == 0)
 					{
 						gc[j_PR].Set_moles(0.0);
+						gc[j_PR].Set_p(0.0);
+						gc[j_PR].Set_phi(1.0);
+						gc[j_PR].Set_f(0.0);
 					} else
 					{
 						if (phase_ptr)
 						{
 							gc[j_PR].Set_moles(phase_ptr->moles_x *	gas_phase_ptr->Get_volume() / V_m);
+							gc[j_PR].Set_p(gc[j_PR].Get_p_read());
+							gc[j_PR].Set_phi(phase_ptr->pr_phi);
+							gc[j_PR].Set_f(gc[j_PR].Get_p_read()* phase_ptr->pr_phi);
 							gas_phase_ptr->Set_total_moles(gas_phase_ptr->Get_total_moles() + gc[j_PR].Get_moles());
 						}
 					}
@@ -1040,173 +1096,7 @@ tidy_gas_phase(void)
 	}
 	return (OK);
 }
-#ifdef SKIP
-/* ---------------------------------------------------------------------- */
-int Phreeqc::
-tidy_gas_phase(void)
-/* ---------------------------------------------------------------------- */
-{
-	int n_user, last;
-	LDBLE P, V_m;
-	bool PR;
-/*
- *   Find all gases for each gas_phase in phase list
- */
-	for (std::set<int>::const_iterator nit = Rxn_new_gas_phase.begin(); nit != Rxn_new_gas_phase.end(); nit++)
-	{
-		std::map<int, cxxGasPhase>::iterator it = Rxn_gas_phase_map.find(*nit);
-		if (it == Rxn_gas_phase_map.end())
-		{
-			assert(false);
-		}
-		cxxGasPhase *gas_phase_ptr = &(it->second);
-		PR = false;
-		P = 0.0;
-		std::vector<cxxGasComp> gc = gas_phase_ptr->Get_gas_comps();
-		for (size_t j = 0; j < gc.size(); j++)
-		{
-			int k;
-			struct phase *phase_ptr = phase_bsearch(gc[j].Get_phase_name().c_str(), &k, FALSE);
-			if (phase_ptr == NULL)
-			{
-				input_error++;
-				error_string = sformatf(
-						"Gas not found in PHASES database, %s.",
-						gc[j].Get_phase_name().c_str());
-				error_msg(error_string, CONTINUE);
-				continue;
-			}
-			else
-			{
-				if (phase_ptr->t_c > 0 && phase_ptr->p_c > 0)
-					PR = true;
-			}
-			gas_phase_ptr->Set_pr_in(PR);
-			if (gas_phase_ptr->Get_new_def())
-			{
-				if (j == gc.size() - 1)
-					gas_phase_ptr->Set_new_def(false);
-				/*
-				*   Fixed pressure
-				*/
-				if (gas_phase_ptr->Get_type() == cxxGasPhase::GP_PRESSURE)
-				{
-					if (gas_phase_ptr->Get_solution_equilibria())
-					{
-						input_error++;
-						error_string = sformatf(
-							"Gas phase %d: cannot use '-equilibrium' option with fixed pressure gas phase.",
-							gas_phase_ptr->Get_n_user());
-						error_msg(error_string, CONTINUE);
-					}
-					/* calculate moles */
-					if (gc[j].Get_p_read() != NAN)
-					{
-						P += gc[j].Get_p_read();
-						if (!PR)
-							gc[j].Set_moles(
-								gc[j].Get_p_read() * gas_phase_ptr->Get_volume() /
-								R_LITER_ATM / gas_phase_ptr->Get_temperature());
-					}
-					else
-					{
-						input_error++;
-						error_string = sformatf(
-							"Gas phase %d: partial pressure of gas component %s not defined.",
-							gas_phase_ptr->Get_n_user(), gc[j].Get_phase_name().c_str());
-						error_msg(error_string, CONTINUE);
-					}
-				}
-				else
-				{
-					/*
-					*   Fixed volume
-					*/
-					if (!gas_phase_ptr->Get_solution_equilibria())
-					{
-						if (gc[j].Get_p_read() != NAN)
-						{
-							P += gc[j].Get_p_read();
-							if (!PR)
-								gc[j].Set_moles (
-									gc[j].Get_p_read() *
-									gas_phase_ptr->Get_volume() / R_LITER_ATM /
-									gas_phase_ptr->Get_temperature());
-						}
-						else
-						{
-							input_error++;
-							error_string = sformatf(
-								"Gas phase %d: moles of gas component %s not defined.",
-								gas_phase_ptr->Get_n_user(),
-								gc[j].Get_phase_name().c_str());
-							error_msg(error_string, CONTINUE);
-						}
-					}
-				}
 
-
-				gas_phase_ptr->Set_gas_comps(gc);
-
-				if (PR && P > 0 && j == gc.size() - 1)
-				{
-					std::vector<struct phase *> phase_ptrs;
-					size_t j_PR;
-					for (j_PR = 0; j_PR < gas_phase_ptr->Get_gas_comps().size(); j_PR++)
-					{
-						int k;
-						struct phase *phase_ptr = phase_bsearch(gas_phase_ptr->Get_gas_comps()[j_PR].Get_phase_name().c_str(), &k, FALSE);
-						if (gc[j_PR].Get_p_read() == 0)
-							continue;
-						phase_ptr->moles_x = gc[j_PR].Get_p_read() / P;
-						phase_ptrs.push_back(phase_ptr);
-					}
-					V_m = calc_PR(phase_ptrs, P, gas_phase_ptr->Get_temperature(), 0);
-					gas_phase_ptr->Set_v_m(V_m);
-					if (gas_phase_ptr->Get_type() == cxxGasPhase::GP_VOLUME)
-					{
-						gas_phase_ptr->Set_total_p(P);
-					}
-					std::vector<cxxGasComp> gc = gas_phase_ptr->Get_gas_comps();
-					for (j_PR = 0; j_PR < gas_phase_ptr->Get_gas_comps().size(); j_PR++)
-					{
-						int k;
-						struct phase *phase_ptr = phase_bsearch(gc[j_PR].Get_phase_name().c_str(), &k, FALSE);
-						if (gc[j_PR].Get_p_read() == 0)
-						{
-							gc[j_PR].Set_moles(0.0);
-						} else
-						{
-							gc[j_PR].Set_moles(phase_ptr->moles_x *
-								gas_phase_ptr->Get_volume() / V_m);
-							gas_phase_ptr->Set_total_moles(gas_phase_ptr->Get_total_moles() + gc[j_PR].Get_moles());
-						}
-					}
-					gas_phase_ptr->Set_gas_comps(gc);
-				}
-				/* 
-				*   Duplicate gas phase, only if not solution equilibria
-				*/
-				if (!gas_phase_ptr->Get_solution_equilibria())
-				{
-					n_user = gas_phase_ptr->Get_n_user();
-					last = gas_phase_ptr->Get_n_user_end();
-					gas_phase_ptr->Set_n_user_end(n_user);
-					for (int j1 = n_user + 1; j1 <= last; j1++)
-					{
-						Utilities::Rxn_copy(Rxn_gas_phase_map, n_user, j1);
-					}
-				}
-				else
-				{
-					gas_phase_ptr->Set_new_def(true);
-				}
-			}
-		}
-	}
-	return (OK);
-}
-#endif
 /* ---------------------------------------------------------------------- */
 int Phreeqc::
 tidy_inverse(void)
@@ -1220,10 +1110,9 @@ tidy_inverse(void)
 	int i, j, k, l;
 	int count_in;
 	LDBLE value;
-	struct inv_elts *inv_elts;
-	struct master *master_ptr;
-	struct master *master_alk_ptr;
-	struct elt_list *elt_list_ptr;
+	class master *master_ptr;
+	class master *master_alk_ptr;
+	const class elt_list *elt_list_ptr;
 	master_alk_ptr = master_bsearch("Alkalinity");
 	for (i = 0; i < count_inverse; i++)
 	{
@@ -1232,62 +1121,45 @@ tidy_inverse(void)
 /*
  *   Set default uncertainties for all solutions, if necessary
  */
-		if (inverse[i].count_uncertainties < inverse[i].count_solns)
+		if (inverse[i].uncertainties.size() < inverse[i].count_solns)
 		{
-			inverse[i].uncertainties =
-				(LDBLE *) PHRQ_realloc(inverse[i].uncertainties,
-									   (size_t) inverse[i].count_solns *
-									   sizeof(LDBLE));
-			if (inverse[i].uncertainties == NULL)
-				malloc_error();
-			for (j = inverse[i].count_uncertainties;
-				 j < inverse[i].count_solns; j++)
+			size_t count = inverse[i].uncertainties.size();
+			double value = (count > 0) ? inverse[i].uncertainties.back() : 0.05;
+			inverse[i].uncertainties.resize(inverse[i].count_solns);
+			for (size_t j = count; j < inverse[i].count_solns; j++)
 			{
-				inverse[i].uncertainties[j] =
-					inverse[i].uncertainties[inverse[i].count_uncertainties -
-											 1];
+				inverse[i].uncertainties[j] = value;
 			}
 		}
 /*
  *   Set default ph uncertainties for all solutions, if necessary
  */
-		if (inverse[i].count_ph_uncertainties < inverse[i].count_solns)
+		if (inverse[i].ph_uncertainties.size() < inverse[i].count_solns)
 		{
-			inverse[i].ph_uncertainties =
-				(LDBLE *) PHRQ_realloc(inverse[i].ph_uncertainties,
-									   (size_t) inverse[i].count_solns *
-									   sizeof(LDBLE));
-			if (inverse[i].ph_uncertainties == NULL)
-				malloc_error();
-			for (j = inverse[i].count_ph_uncertainties;
-				 j < inverse[i].count_solns; j++)
+			size_t count = inverse[i].ph_uncertainties.size();
+			double value = (count > 0) ? inverse[i].ph_uncertainties.back() : 0.05;
+			inverse[i].ph_uncertainties.resize(inverse[i].count_solns);
+			for (size_t j = count; j < inverse[i].count_solns; j++)
 			{
-				inverse[i].ph_uncertainties[j] =
-					inverse[i].ph_uncertainties[inverse[i].
-												count_ph_uncertainties - 1];
+				inverse[i].ph_uncertainties[j] = value;
 			}
 		}
 /*
  *   Set default force for all solutions
  */
-		if (inverse[i].count_force_solns < inverse[i].count_solns)
+		if (inverse[i].force_solns.size() < inverse[i].count_solns)
 		{
-			inverse[i].force_solns =
-				(int *) PHRQ_realloc(inverse[i].force_solns,
-									 (size_t) inverse[i].count_solns *
-									 sizeof(int));
-			if (inverse[i].force_solns == NULL)
-				malloc_error();
-			for (j = inverse[i].count_force_solns; j < inverse[i].count_solns;
-				 j++)
+			size_t count = inverse[i].force_solns.size();
+			inverse[i].force_solns.resize(inverse[i].count_solns);
+			for (size_t j = count; j < inverse[i].count_solns; j++)
 			{
-				inverse[i].force_solns[j] = FALSE;
+				inverse[i].force_solns[j] = false;
 			}
 		}
 /*
  *   Find master species for element, set uncertainties
  */
-		for (j = 0; j < inverse[i].count_elts; j++)
+		for (j = 0; j < inverse[i].elts.size(); j++)
 		{
 			inverse[i].elts[j].master =
 				master_bsearch_primary(inverse[i].elts[j].name);
@@ -1299,13 +1171,9 @@ tidy_inverse(void)
 				error_msg(error_string, CONTINUE);
 				continue;
 			}
-			inverse[i].elts[j].uncertainties =
-				(LDBLE *) PHRQ_realloc(inverse[i].elts[j].uncertainties,
-									   (size_t) inverse[i].count_solns *
-									   sizeof(LDBLE));
-			if (inverse[i].elts[j].uncertainties == NULL)
-				malloc_error();
-			if (inverse[i].elts[j].count_uncertainties == 0)
+			size_t count_uncertainties = inverse[i].elts[j].uncertainties.size();
+			inverse[i].elts[j].uncertainties.resize((size_t)inverse[i].count_solns);
+			if (count_uncertainties == 0)
 			{
 /* use default uncertainties for element */
 				for (k = 0; k < inverse[i].count_solns; k++)
@@ -1314,15 +1182,11 @@ tidy_inverse(void)
 						inverse[i].uncertainties[k];
 				}
 			}
-			else if (inverse[i].elts[j].count_uncertainties <
-					 inverse[i].count_solns)
+			else if (count_uncertainties < inverse[i].count_solns)
 			{
 /* use input uncertainties, fill in any missing at end */
-				value =
-					inverse[i].elts[j].uncertainties[inverse[i].elts[j].
-													 count_uncertainties - 1];
-				for (k = inverse[i].elts[j].count_uncertainties;
-					 k < inverse[i].count_solns; k++)
+				value = inverse[i].elts[j].uncertainties[count_uncertainties - 1];
+				for (size_t k = count_uncertainties; k < inverse[i].count_solns; k++)
 				{
 					inverse[i].elts[j].uncertainties[k] = value;
 				}
@@ -1333,7 +1197,7 @@ tidy_inverse(void)
  */
 		count_elts = 0;
 		paren_count = 0;
-		for (j = 0; j < inverse[i].count_phases; j++)
+		for (j = 0; j < inverse[i].phases.size(); j++)
 		{
 			inverse[i].phases[j].phase =
 				phase_bsearch(inverse[i].phases[j].name, &k, FALSE);
@@ -1348,9 +1212,9 @@ tidy_inverse(void)
 /*
  *   Find isotope elements
  */
-			if (inverse[i].phases[j].count_isotopes > 0)
+			if (inverse[i].phases[j].isotopes.size() > 0)
 			{
-				for (k = 0; k < inverse[i].phases[j].count_isotopes; k++)
+				for (k = 0; k < inverse[i].phases[j].isotopes.size(); k++)
 				{
 					inverse[i].phases[j].isotopes[k].primary = NULL;
 					inverse[i].phases[j].isotopes[k].master = NULL;
@@ -1380,7 +1244,7 @@ tidy_inverse(void)
 					inverse[i].phases[j].isotopes[k].primary = master_ptr;
 					inverse[i].phases[j].isotopes[k].master = master_ptr;
 					/* find coefficient for element */
-					for (elt_list_ptr = inverse[i].phases[j].phase->next_elt;
+					for (elt_list_ptr = &inverse[i].phases[j].phase->next_elt[0];
 						 elt_list_ptr->elt != NULL; elt_list_ptr++)
 					{
 						if (elt_list_ptr->elt == master_ptr->elt)
@@ -1401,9 +1265,9 @@ tidy_inverse(void)
 						continue;
 					}
 				}
-				qsort(inverse[i].phases[j].isotopes,
-					  (size_t) inverse[i].phases[j].count_isotopes,
-					  (size_t) sizeof(struct isotope), isotope_compare);
+				qsort(&inverse[i].phases[j].isotopes[0],
+					  inverse[i].phases[j].isotopes.size(),
+					  sizeof(class isotope), isotope_compare);
 			}
 			add_elt_list(inverse[i].phases[j].phase->next_elt, 1.0);
 
@@ -1413,48 +1277,53 @@ tidy_inverse(void)
 /*
  *   Sort elements in reaction and combine
  */
-		if (count_elts > 0)
-		{
-			qsort(elt_list, (size_t) count_elts,
-				  (size_t) sizeof(struct elt_list), elt_list_compare);
-			elt_list_combine();
-		}
+		elt_list_combine();
 /*
  *   Mark master species list
  */
-		for (j = 0; j < count_master; j++)
+		for (j = 0; j < (int)master.size(); j++)
 			master[j]->in = FALSE;
 		for (j = 0; j < count_elts; j++)
 		{
 			elt_list[j].elt->master->in = TRUE;
 		}
 		/* Include all input elements */
-		for (j = 0; j < inverse[i].count_elts; j++)
+		for (j = 0; j < inverse[i].elts.size(); j++)
 		{
 			inverse[i].elts[j].master->in = TRUE;
 		}
 		s_eminus->primary->in = TRUE;	/* Include electrons */
+		if (master_alk_ptr)
+		{
 		master_alk_ptr->in = TRUE;	/* Include alkalinity */
+		}
+		else
+		{
+			input_error++;
+			error_string = sformatf(
+				"Alkalinity must be defined in SOLUTION_MASTER_SPECIES to be able to use INVERSE_MODELING.");
+			error_msg(error_string, CONTINUE);
+		}
 /*
  *   Unmark primary and mark secondary master species for redox elements
  */
 		count_in = 0;
 		inverse[i].count_redox_rxns = 0;
-		for (j = 0; j < count_master; j++)
+		for (j = 0; j < (int)master.size(); j++)
 		{
 			/*   skip all secondary master species in this loop */
 			if (master[j]->primary == FALSE || master[j]->in == FALSE)
 				continue;
 			count_in++;
-			if (j + 1 == count_master)
+			if (j + 1 == (int)master.size())
 				continue;
 			/*   if next master species is secondary, mark all 
 			   secondary master species until a primary is found */
-			if (master[j + 1]->primary == FALSE)
+			if (master[(size_t)j + 1]->primary == FALSE)
 			{
 				master[j]->in = FALSE;
 				count_in--;
-				for (k = j + 1; k < count_master; k++)
+				for (k = j + 1; k < (int)master.size(); k++)
 				{
 					if (master[k]->primary == FALSE)
 					{
@@ -1475,13 +1344,10 @@ tidy_inverse(void)
 /*
  *   Save list of master species in inv_elts structure
  */
-		inv_elts =
-			(struct inv_elts *) PHRQ_malloc((size_t) (count_in) *
-											sizeof(struct inv_elts));
-		if (inv_elts == NULL)
-			malloc_error();
+		std::vector<class inv_elts> inv_elts;
+		inv_elts.resize(count_in);
 		count_in = 0;
-		for (j = 0; j < count_master; j++)
+		for (j = 0; j < (int)master.size(); j++)
 		{
 			/* skip H(1) and O(-2) */
 			if (master[j]->s == s_hplus || master[j]->s == s_h2o)
@@ -1491,11 +1357,7 @@ tidy_inverse(void)
 				/* set master */
 				inv_elts[count_in].master = master[j];
 				/* alloc uncertainties and set default */
-				inv_elts[count_in].uncertainties =
-					(LDBLE *) PHRQ_malloc((size_t) inverse[i].count_solns *
-										  sizeof(LDBLE));
-				if (inv_elts[count_in].uncertainties == NULL)
-					malloc_error();
+				inv_elts[count_in].uncertainties.resize((size_t)inverse[i].count_solns);
 				for (k = 0; k < inverse[i].count_solns; k++)
 				{
 					inv_elts[count_in].uncertainties[k] =
@@ -1516,7 +1378,7 @@ tidy_inverse(void)
  *   copy in input uncertainties 
  */
 		/* copy primary redox to all secondary redox */
-		for (j = 0; j < inverse[i].count_elts; j++)
+		for (j = 0; j < inverse[i].elts.size(); j++)
 		{
 			master_ptr = master_bsearch(inverse[i].elts[j].name);
 			if (master_ptr == NULL)
@@ -1541,11 +1403,10 @@ tidy_inverse(void)
 					}
 				}
 			}
-			inverse[i].elts[j].uncertainties =
-				(LDBLE *) free_check_null(inverse[i].elts[j].uncertainties);
+			inverse[i].elts[j].uncertainties.clear();
 		}
 		/* copy masters that are not primary redox */
-		for (j = 0; j < inverse[i].count_elts; j++)
+		for (j = 0; j < inverse[i].elts.size(); j++)
 		{
 			master_ptr = master_bsearch(inverse[i].elts[j].name);
 			if (master_ptr == NULL)
@@ -1571,17 +1432,15 @@ tidy_inverse(void)
 					break;
 				}
 			}
-			inverse[i].elts[j].uncertainties =
-				(LDBLE *) free_check_null(inverse[i].elts[j].uncertainties);
+			inverse[i].elts[j].uncertainties.clear();
 		}
 /*
  *   replace elts in inverse struct
  */
-		inverse[i].elts =
-			(struct inv_elts *) free_check_null(inverse[i].elts);
+		inverse[i].elts.clear();
 		inverse[i].elts = inv_elts;
-		inverse[i].count_elts = count_in;
-		for (j = 0; j < inverse[i].count_elts; j++)
+		inverse[i].elts.resize(count_in);
+		for (j = 0; j < inverse[i].elts.size(); j++)
 		{
 /* debug
 			output_msg(sformatf( "\t%d\t%s", j, inverse[i].elts[j].master->elt->name));
@@ -1605,24 +1464,23 @@ tidy_phases(void)
 	/*
 	 *  Fix log Ks first, so they can possibly be added to other phase equations
 	 */
-	for (i = 0; i < count_phases; i++)
+	for (i = 0; i < (int)phases.size(); i++)
 	{
-		select_log_k_expression(phases[i]->logk, phases[i]->rxn->logk);
-		add_other_logk(phases[i]->rxn->logk, phases[i]->count_add_logk,
-					   phases[i]->add_logk);
-		phases[i]->rxn->token[0].name = phases[i]->name;
-		phases[i]->rxn->token[0].s = NULL;
+		select_log_k_expression(phases[i]->logk, phases[i]->rxn.logk);
+		add_other_logk(phases[i]->rxn.logk, phases[i]->add_logk);
+		phases[i]->rxn.token[0].name = phases[i]->name;
+		phases[i]->rxn.token[0].s = NULL;
 	}
 	/*
 	 *   Rewrite all phases to secondary species
 	 */
-	for (i = 0; i < count_phases; i++)
+	for (i = 0; i < (int)phases.size(); i++)
 	{
 		/*
 		 *   Rewrite equation
 		 */
 		count_trxn = 0;
-		trxn_add_phase(phases[i]->rxn, 1.0, FALSE);
+		trxn_add_phase(phases[i]->rxn, 1.0, false);
 		trxn.token[0].name = phases[i]->name;
 		/* debug 
 		   output_msg(sformatf( "%s PHASE.\n", phases[i]->name));
@@ -1630,18 +1488,10 @@ tidy_phases(void)
 		 */
 		replaced = replace_solids_gases();
 		phases[i]->replaced = replaced;
-		/*  save rxn */
-		/*
-		rxn_free(phases[i]->rxn);
-		phases[i]->rxn = rxn_alloc(count_trxn + 1);
-		trxn_copy(phases[i]->rxn);
-		*/
 		/*  save rxn_s */
 		trxn_reverse_k();
 		rewrite_eqn_to_secondary();
 		trxn_reverse_k();
-		rxn_free(phases[i]->rxn_s);
-		phases[i]->rxn_s = rxn_alloc(count_trxn + 1);
 		trxn_copy(phases[i]->rxn_s);
 		/*
 		 *   Check equation
@@ -1675,7 +1525,7 @@ tidy_pp_assemblage(void)
 /* ---------------------------------------------------------------------- */
 {
 	LDBLE coef;
-	char *ptr;
+	const char* cptr;
 /*
  *   Find pointers for pure phases
  */
@@ -1705,7 +1555,7 @@ tidy_pp_assemblage(void)
 		for ( ; it != pp_assemblage_ptr->Get_pp_assemblage_comps().end(); it++)
 		{
 			int k;
-			struct phase *phase_ptr = phase_bsearch(it->first.c_str(), &k, FALSE);
+			class phase *phase_ptr = phase_bsearch(it->first.c_str(), &k, FALSE);
 			if (phase_ptr == NULL)
 			{
 				input_error++;
@@ -1720,20 +1570,18 @@ tidy_pp_assemblage(void)
 			}
 			if (it->second.Get_add_formula().size() > 0)
 			{
-				int first = count_elts;
+				size_t first = count_elts;
 				phase_ptr =	phase_bsearch(it->second.Get_add_formula().c_str(), &k, FALSE);
 				if (phase_ptr != NULL)
 				{
 					it->second.Set_add_formula(phase_ptr->formula);
 				}
 				{
-					char * temp_add = string_duplicate(it->second.Get_add_formula().c_str());
-					ptr = temp_add;
-					get_elts_in_species(&ptr, coef);
-					free_check_null(temp_add);
+					cptr = it->second.Get_add_formula().c_str();
+					get_elts_in_species(&cptr, coef);
 				}
 				/* check that all elements are in the database */
-				for (int l = first; l < count_elts; l++)
+				for (size_t l = first; l < count_elts; l++)
 				{
 					if (elt_list[l].elt->master == NULL)
 					{
@@ -1770,7 +1618,7 @@ int Phreeqc::
 tidy_ss_assemblage(void)
 /* ---------------------------------------------------------------------- */
 {
-	struct phase *phase_ptr;
+	class phase *phase_ptr;
 	LDBLE nb, nc, n_tot, xb, xc, dnb, dnc, l_a0, l_a1;
 	LDBLE xb2, xb3, xb4, xc2, xc3;
 	LDBLE moles;
@@ -1976,7 +1824,9 @@ tidy_punch(void)
 		for (size_t i = 0; i < current_selected_output->Get_totals().size(); i++)
 		{
 			std::pair< std::string, void *> &pair_ptr = current_selected_output->Get_totals()[i];
-			pair_ptr.second = master_bsearch(pair_ptr.first.c_str());
+			std::string noplus = pair_ptr.first;
+			replace(noplus, "+", "");
+			pair_ptr.second = master_bsearch(noplus.c_str());
 		}
 
 		/* molalities */
@@ -2344,7 +2194,6 @@ tidy_punch(void)
 
 		/* calculate_values */
 
-		//for (i = 0; i < punch.count_calculate_values; i++)
 		for (size_t i = 0; i < current_selected_output->Get_calculate_values().size(); i++)
 		{
 			std::pair< std::string, void *> &pair_ref = current_selected_output->Get_calculate_values()[i];
@@ -2383,14 +2232,6 @@ tidy_punch(void)
 			}
 		}
 		fpunchf_heading("\n");
-		//if (punch.user_punch == TRUE)
-		//{
-		//	for (i = 0; i < user_punch_count_headings; i++)
-		//	{
-		//		fpunchf_heading(sformatf("%*s\t", l, user_punch_headings[i]));
-		//	}
-		//}
-		//fpunchf_heading("\n");
 
 		current_selected_output->Set_new_def(false);
 		pr.punch = punch_save;
@@ -2404,320 +2245,16 @@ tidy_punch(void)
 	phrq_io->Set_punch_ostream(NULL);
 	return (OK);
 }
-#ifdef SKIP
-/* ---------------------------------------------------------------------- */
-int Phreeqc::
-tidy_punch(void)
-/* ---------------------------------------------------------------------- */
-{
-	int i, j, l;
-	int punch_save;
-	char token[MAX_LENGTH];
-/*
- *   tidy punch information
- */
-	if (punch.high_precision == FALSE)
-	{
-		l = 12;
-	}
-	else
-	{
-		l = 20;
-	}
-	if (punch.in == TRUE)
-	{
-		/* totals */
 
-		for (i = 0; i < punch.count_totals; i++)
-		{
-			punch.totals[i].master = master_bsearch(punch.totals[i].name);
-		}
-
-		/* molalities */
-
-		for (i = 0; i < punch.count_molalities; i++)
-		{
-			punch.molalities[i].s = s_search(punch.molalities[i].name);
-		}
-
-		/* log activities */
-
-		for (i = 0; i < punch.count_activities; i++)
-		{
-			punch.activities[i].s = s_search(punch.activities[i].name);
-		}
-
-		/* equilibrium phases */
-
-		for (i = 0; i < punch.count_pure_phases; i++)
-		{
-			punch.pure_phases[i].phase =
-				phase_bsearch(punch.pure_phases[i].name, &j, FALSE);
-		}
-
-		/* saturation indices */
-
-		for (i = 0; i < punch.count_si; i++)
-		{
-			punch.si[i].phase = phase_bsearch(punch.si[i].name, &j, FALSE);
-		}
-
-		/* gases */
-
-		for (i = 0; i < punch.count_gases; i++)
-		{
-			punch.gases[i].phase =
-				phase_bsearch(punch.gases[i].name, &j, FALSE);
-		}
-	}
-	/*
-	 *  Always write new headings when SELECTED_OUTPUT is read
-	 */
-	if (punch.new_def == TRUE && punch.in == TRUE)
-	{
-		punch_save = pr.punch;
-		pr.punch = TRUE;
-		phrq_io->Set_punch_on(true);
-
-		/* constant stuff, sim, pH, etc. */
-
-		if (punch.sim == TRUE)
-		{
-			fpunchf_heading(sformatf("%*s\t", l, "sim"));
-		}
-		if (punch.state == TRUE)
-		{
-			fpunchf_heading(sformatf("%*s\t", l, "state"));
-		}
-		if (punch.soln == TRUE)
-		{
-			fpunchf_heading(sformatf("%*s\t", l, "soln"));
-		}
-		if (punch.dist == TRUE)
-		{
-			fpunchf_heading(sformatf("%*s\t", l, "dist_x"));
-		}
-		if (punch.time == TRUE)
-		{
-			fpunchf_heading(sformatf("%*s\t", l, "time"));
-		}
-		if (punch.step == TRUE)
-		{
-			fpunchf_heading(sformatf("%*s\t", l, "step"));
-		}
-		if (punch.ph == TRUE)
-		{
-			fpunchf_heading(sformatf("%*s\t", l, "pH"));
-		}
-		if (punch.pe == TRUE)
-		{
-			fpunchf_heading(sformatf("%*s\t", l, "pe"));
-		}
-		if (punch.rxn == TRUE)
-		{
-			fpunchf_heading(sformatf("%*s\t", l, "reaction"));
-		}
-		if (punch.temp == TRUE)
-		{
-			fpunchf_heading(sformatf("%*s\t", l, "temp"));
-		}
-		if (punch.alk == TRUE)
-		{
-			fpunchf_heading(sformatf("%*s\t", l, "Alk"));
-		}
-		if (punch.mu == TRUE)
-		{
-			fpunchf_heading(sformatf("%*s\t", l, "mu"));
-		}
-		if (punch.water == TRUE)
-		{
-			fpunchf_heading(sformatf("%*s\t", l, "mass_H2O"));
-		}
-		if (punch.charge_balance == TRUE)
-		{
-			fpunchf_heading(sformatf("%*s\t", l, "charge"));
-		}
-		if (punch.percent_error == TRUE)
-		{
-			fpunchf_heading(sformatf("%*s\t", l, "pct_err"));
-		}
-		/* totals */
-
-		for (i = 0; i < punch.count_totals; i++)
-		{
-			fpunchf_heading(sformatf("%*s\t", l, punch.totals[i].name));
-			if (punch.totals[i].master == NULL)
-			{
-				error_string = sformatf( "Did not find master species,"
-						" %s.", punch.totals[i].name);
-				warning_msg(error_string);
-			}
-		}
-
-		/* molalities */
-
-		for (i = 0; i < punch.count_molalities; i++)
-		{
-			strcpy(token, "m_");
-			strcat(token, punch.molalities[i].name);
-			fpunchf_heading(sformatf("%*s\t", l, token));
-			if (punch.molalities[i].s == NULL)
-			{
-				error_string = sformatf( "Did not find species,"
-						" %s.", punch.molalities[i].name);
-				warning_msg(error_string);
-			}
-		}
-
-		/* log activities */
-
-		for (i = 0; i < punch.count_activities; i++)
-		{
-			strcpy(token, "la_");
-			strcat(token, punch.activities[i].name);
-			fpunchf_heading(sformatf("%*s\t", l, token));
-			if (punch.activities[i].s == NULL)
-			{
-				error_string = sformatf( "Did not find species, "
-						"%s.", punch.activities[i].name);
-				warning_msg(error_string);
-			}
-		}
-
-		/* equilibrium phases */
-
-		for (i = 0; i < punch.count_pure_phases; i++)
-		{
-			strcpy(token, "d_");
-			strcat(token, punch.pure_phases[i].name);
-			fpunchf_heading(sformatf("%*s\t", l, punch.pure_phases[i].name));
-			fpunchf_heading(sformatf("%*s\t", l, token));
-			if (punch.pure_phases[i].phase == NULL)
-			{
-				error_string = sformatf( "Did not find phase, "
-						"%s.", punch.pure_phases[i].name);
-				warning_msg(error_string);
-			}
-		}
-
-		/* saturation indices */
-
-		for (i = 0; i < punch.count_si; i++)
-		{
-			strcpy(token, "si_");
-			strcat(token, punch.si[i].name);
-			fpunchf_heading(sformatf("%*s\t", l, token));
-			if (punch.si[i].phase == NULL)
-			{
-				error_string = sformatf( "Did not find phase, "
-						"%s.", punch.si[i].name);
-				warning_msg(error_string);
-			}
-		}
-
-		/* gases */
-
-		if (punch.count_gases > 0)
-		{
-			fpunchf_heading(sformatf("%*s\t", l, "pressure"));
-			fpunchf_heading(sformatf("%*s\t", l, "total mol"));
-			fpunchf_heading(sformatf("%*s\t", l, "volume"));
-		}
-		for (i = 0; i < punch.count_gases; i++)
-		{
-			strcpy(token, "g_");
-			strcat(token, punch.gases[i].name);
-			fpunchf_heading(sformatf("%*s\t", l, token));
-			if (punch.gases[i].phase == NULL)
-			{
-				error_string = sformatf( "Did not find phase, "
-						"%s.", punch.gases[i].name);
-				warning_msg(error_string);
-			}
-		}
-
-		/* kinetics */
-
-		for (i = 0; i < punch.count_kinetics; i++)
-		{
-			strcpy(token, "k_");
-			strcat(token, punch.kinetics[i].name);
-			fpunchf_heading(sformatf("%*s\t", l, token));
-			strcpy(token, "dk_");
-			strcat(token, punch.kinetics[i].name);
-			fpunchf_heading(sformatf("%*s\t", l, token));
-		}
-
-		/* solid solutions */
-
-		for (i = 0; i < punch.count_s_s; i++)
-		{
-			strcpy(token, "s_");
-			strcat(token, punch.s_s[i].name);
-			fpunchf_heading(sformatf("%*s\t", l, token));
-		}
-
-		/* isotopes */
-
-		for (i = 0; i < punch.count_isotopes; i++)
-		{
-			if (isotope_ratio_search(punch.isotopes[i].name) == NULL)
-			{
-				error_string = sformatf(
-						"Did not find isotope_ratio definition for "
-						"%s in -isotopes of SELECTED_OUTPUT.\n%s must be defined in ISOTOPE_RATIO data block.",
-						punch.isotopes[i].name, punch.isotopes[i].name);
-				warning_msg(error_string);
-			}
-			strcpy(token, "I_");
-			strcat(token, punch.isotopes[i].name);
-			fpunchf_heading(sformatf("%*s\t", l, token));
-		}
-
-		/* calculate_values */
-
-		for (i = 0; i < punch.count_calculate_values; i++)
-		{
-			if (calculate_value_search(punch.calculate_values[i].name) == NULL)
-			{
-				error_string = sformatf(
-						"Did not find calculate_values definition for "
-						"%s in -calculate_values of SELECTED_OUTPUT.\n%s must be defined in CALCULATE_VALUES data block.",
-						punch.calculate_values[i].name,
-						punch.calculate_values[i].name);
-				warning_msg(error_string);
-			}
-			strcpy(token, "V_");
-			strcat(token, punch.calculate_values[i].name);
-			fpunchf_heading(sformatf("%*s\t", l, token));
-		}
-
-		/* user_punch */
-		if (punch.user_punch == TRUE)
-		{
-			for (i = 0; i < user_punch_count_headings; i++)
-			{
-				fpunchf_heading(sformatf("%*s\t", l, user_punch_headings[i]));
-			}
-		}
-		fpunchf_heading("\n");
-
-		punch.new_def = FALSE;
-		pr.punch = punch_save;
-		phrq_io->Set_punch_on(pr.punch == TRUE);
-	}
-	punch_flush();
-	return (OK);
-}
-#endif
 /* ---------------------------------------------------------------------- */
 int Phreeqc::
 tidy_species(void)
 /* ---------------------------------------------------------------------- */
 {
 	int i, j;
-	struct master *master_ptr;
-	char c, *ptr;
+	class master *master_ptr;
+	char c;
+	const char* cptr;
 /*
  *   Make sure species pointers are ok
  */
@@ -2728,7 +2265,7 @@ tidy_species(void)
 /*
  *   Set secondary and primary pointers in species structures
  */
-	for (i = 0; i < count_s; i++)
+	for (i = 0; i < (int)s.size(); i++)
 	{
 		s[i]->number = i;
 		s[i]->primary = NULL;
@@ -2746,13 +2283,12 @@ tidy_species(void)
 			}
 		}
 	}
-	for (i = 0; i < count_master; i++)
+	for (i = 0; i < (int)master.size(); i++)
 	{
-		char * temp_name = string_duplicate(master[i]->elt->name);
-		ptr = temp_name;
-		if (ptr[0] != '[')
+		cptr = master[i]->elt->name;
+		if (cptr[0] != '[')
 		{
-			while ((c = (int) *(++ptr)) != '\0')
+			while ((c = (int) *(++cptr)) != '\0')
 			{
 				if (isupper((int) c))
 				{
@@ -2765,7 +2301,6 @@ tidy_species(void)
 				}
 			}
 		}
-		free_check_null(temp_name);
 		/* store sequence number in master structure */
 		master[i]->number = i;
 		if (strcmp(master[i]->elt->name, "Alkalinity") != 0)
@@ -2799,42 +2334,40 @@ tidy_species(void)
  *   Write equations for all master species in terms of primary
  *   master species, set coefficient of element in master species
  */
-	for (i = 0; i < count_master; i++)
+	for (i = 0; i < (int)master.size(); i++)
 	{
 		count_trxn = 0;
 		if (master[i]->s->primary != NULL)
 		{
-			trxn_add(master[i]->s->rxn, 1.0, FALSE);
-			trxn_add(master[i]->s->rxn, -1.0, TRUE);
+			trxn_add(master[i]->s->rxn, 1.0, false);
+			trxn_add(master[i]->s->rxn, -1.0, true);
 		}
 		else
 		{
-			trxn_add(master[i]->s->rxn, 1.0, FALSE);
+			trxn_add(master[i]->s->rxn, 1.0, false);
 			rewrite_eqn_to_primary();
 		}
-		rxn_free(master[i]->rxn_primary);
-		master[i]->rxn_primary = rxn_alloc(count_trxn + 1);
 		trxn_copy(master[i]->rxn_primary);
 		master[i]->coef = coef_in_master(master[i]);
 	}
 /*
  *   Rewrite all species to secondary species
  */
-	for (i = 0; i < count_s; i++)
+	for (i = 0; i < (int)s.size(); i++)
 	{
 		count_trxn = 0;
 		if (s[i]->primary != NULL || s[i]->secondary != NULL)
 		{
-			trxn_add(s[i]->rxn, 1.0, FALSE);
-			trxn_add(s[i]->rxn, -1.0, TRUE);
+			trxn_add(s[i]->rxn, 1.0, false);
+			trxn_add(s[i]->rxn, -1.0, true);
 		}
 		else
 		{
-			trxn_add(s[i]->rxn, 1.0, FALSE);
+			trxn_add(s[i]->rxn, 1.0, false);
 			rewrite_eqn_to_secondary();
 		}
-		rxn_free(s[i]->rxn_s);
-		s[i]->rxn_s = rxn_alloc(count_trxn + 1);
+		//rxn_free(s[i].rxn_s);
+		//s[i].rxn_s = rxn_alloc(count_trxn + 1);
 		trxn_copy(s[i]->rxn_s);
 		/* calculate alkalinity */
 		s[i]->alk = calc_alk(s[i]->rxn_s);
@@ -2852,7 +2385,7 @@ tidy_species(void)
 /*
  *   Set pointer in element to master species
  */
-	for (i = 0; i < count_elements; i++)
+	for (i = 0; i < (int)elements.size(); i++)
 	{
 		elements[i]->master = master_bsearch(elements[i]->name);
 		if (elements[i]->master == NULL)
@@ -2875,7 +2408,7 @@ tidy_species(void)
  *   Make sure all primary master species for redox elements
  *   are also secondary master species
  */
-	for (i = 0; i < count_master; i++)
+	for (i = 0; i < (int)master.size(); i++)
 	{
 		if (master[i]->primary == FALSE)
 		{
@@ -2911,9 +2444,9 @@ tidy_species(void)
 /*
  *   Calculate H and O if alternate mass balance is given
  */
-	for (i = 0; i < count_s; i++)
+	for (i = 0; i < (int)s.size(); i++)
 	{
-		if (s[i]->next_secondary != NULL)
+		if (s[i]->next_secondary.size() != 0)
 		{
 			s[i]->h = 0.0;
 			s[i]->o = 0.0;
@@ -2975,11 +2508,11 @@ tidy_species(void)
  *   Changed to be coefficient of exchanger
  */
 			LDBLE exchange_coef = 0.0;
-			for (j = 1; s[i]->rxn_s->token[j].s != NULL; j++)
+			for (j = 1; s[i]->rxn_s.token[j].s != NULL; j++)
 			{
-				if (s[i]->rxn_s->token[j].s->type == EX)
+				if (s[i]->rxn_s.token[j].s->type == EX)
 				{
-					exchange_coef = s[i]->rxn_s->token[j].coef;
+					exchange_coef = s[i]->rxn_s.token[j].coef;
 					break;
 				}
 			}
@@ -2999,11 +2532,11 @@ tidy_species(void)
 			/*
 			 *   Find coefficient of surface in rxn, store in equiv
 			 */
-			for (j = 1; s[i]->rxn_s->token[j].s != NULL; j++)
+			for (j = 1; s[i]->rxn_s.token[j].s != NULL; j++)
 			{
-				if (s[i]->rxn_s->token[j].s->type == SURF)
+				if (s[i]->rxn_s.token[j].s->type == SURF)
 				{
-					surface_coef = s[i]->rxn_s->token[j].coef;
+					surface_coef = s[i]->rxn_s.token[j].coef;
 					break;
 				}
 			}
@@ -3019,7 +2552,7 @@ tidy_species(void)
 		}
 	}
 	
-	for (i = 0; i < count_master; i++)
+	for (i = 0; i < (int)master.size(); i++)
 	{
 		if (master[i]->gfw <= 0.0)
 		{
@@ -3048,7 +2581,7 @@ tidy_surface(void)
  *   After all of data are read, fill in master species for surface comps
  *   Sort surface
  */
-	char *ptr1;
+	const char* cptr1;
 	cxxSurface *surface_ptr;
 	//std::map<int, cxxSurface>::iterator kit;
 	//for (kit = Rxn_surface_map.begin(); kit != Rxn_surface_map.end(); kit++)
@@ -3065,6 +2598,8 @@ tidy_surface(void)
 		}
 		//if (!kit->second.Get_new_def()) continue;
 		surface_ptr = &(kit->second);
+		if (surface_ptr->Get_tidied()) continue;
+		surface_ptr->Set_tidied(true);
 		// ccm incompatible with Donnan or diffuse_layer
 		if (surface_ptr->Get_type() == cxxSurface::CCM)
 		{
@@ -3085,8 +2620,8 @@ tidy_surface(void)
 			cxxNameDouble::iterator jit = comp_ptr->Get_totals().begin();
 			for ( ; jit != comp_ptr->Get_totals().end(); jit++ )
 			{
-				struct element *elt_ptr = element_store(jit->first.c_str());
-				struct master *master_ptr = elt_ptr->master;
+				class element *elt_ptr = element_store(jit->first.c_str());
+				class master *master_ptr = elt_ptr->master;
 				if (master_ptr == NULL)
 				{
 					input_error++;
@@ -3130,10 +2665,8 @@ tidy_surface(void)
 					count_elts = 0;
 					paren_count = 0;
 					{
-						char * temp_formula = string_duplicate(comp_ptr->Get_formula().c_str());
-						ptr1 = temp_formula;
-						get_elts_in_species(&ptr1, comp_ptr->Get_moles());
-						free_check_null(temp_formula);
+						cptr1 = comp_ptr->Get_formula().c_str();
+						get_elts_in_species(&cptr1, comp_ptr->Get_moles());
 					}
 					{
 						cxxNameDouble nd = elt_list_NameDouble();
@@ -3148,17 +2681,6 @@ tidy_surface(void)
 				}
 				break;
 			}
-#ifdef SKIP_MUSIC
-			/*
-			 *  If charge of formula is non zero
-			 */
-			if (surface_ptr->type == CD_MUSIC)
-			{
-				surface_ptr->comps[i].cb =
-					surface_ptr->comps[i].formula_z *
-					surface_ptr->comps[i].moles;
-			}
-#endif
 		}
 		/*
 		 * Check that all surface comps have a corresponding master
@@ -3201,7 +2723,7 @@ tidy_solutions(void)
  *   Define n_user for any solutions read by solution_spread that
  *   don`t have n_user defined
  */
-	struct master *master_ptr;
+	class master *master_ptr;
 
 	/*
 	 *  Calculate solution numbers
@@ -3294,74 +2816,32 @@ tidy_solutions(void)
 }
 /* ---------------------------------------------------------------------- */
 int Phreeqc::
-species_rxn_to_trxn(struct species *s_ptr)
+species_rxn_to_trxn(class species *s_ptr)
 /* ---------------------------------------------------------------------- */
 {
 /*
  *   Copy reaction from reaction structure to 
  *   temp reaction structure.
  */
-	int i;
-
-	for (i = 0; s_ptr->rxn->token[i].s != NULL; i++)
+	if (trxn.token.size() <= s_ptr->rxn.token.size())
 	{
-		trxn.token[i].name = s_ptr->rxn->token[i].s->name;
-		trxn.token[i].z = s_ptr->rxn->token[i].s->z;
-		trxn.token[i].s = s_ptr->rxn->token[i].s;
+		trxn.token.resize(s_ptr->rxn.token.size());
+	}
+	count_trxn = 0;
+	for (size_t i = 0; s_ptr->rxn.token[i].s != NULL; i++)
+	{
+		trxn.token[i].name = s_ptr->rxn.token[i].s->name;
+		trxn.token[i].z = s_ptr->rxn.token[i].s->z;
+		trxn.token[i].s = s_ptr->rxn.token[i].s;
 		trxn.token[i].unknown = NULL;
-		trxn.token[i].coef = s_ptr->rxn->token[i].coef;
+		trxn.token[i].coef = s_ptr->rxn.token[i].coef;
 		count_trxn = i + 1;
-		if (count_trxn + 1 >= max_trxn)
-		{
-			space((void **) ((void *) &(trxn.token)), count_trxn + 1,
-				  &max_trxn, sizeof(struct rxn_token_temp));
-		}
+		if (count_trxn + 1 > trxn.token.size())
+			trxn.token.resize(count_trxn + 1);
 	}
 	return (OK);
 }
 
-/* ---------------------------------------------------------------------- */
-int Phreeqc::
-phase_rxn_to_trxn(struct phase *phase_ptr, struct reaction *rxn_ptr)
-/* ---------------------------------------------------------------------- */
-{
-/*
- *   Copy reaction from reaction structure to 
- *   temp reaction structure.
- */
-	int i, l;
-	char *ptr;
-	char token[MAX_LENGTH];
-	LDBLE l_z;
-
-	trxn.token[0].name = phase_ptr->formula;
-	/* charge */
-	char * temp_formula = string_duplicate(phase_ptr->formula);
-	ptr = temp_formula;
-	get_token(&ptr, token, &l_z, &l);
-	free_check_null(temp_formula);
-	trxn.token[0].z = l_z;
-	trxn.token[0].s = NULL;
-	trxn.token[0].unknown = NULL;
-	/*trxn.token[0].coef = -1.0; */
-	/* check for leading coefficient of 1.0 for phase did not work */
-	trxn.token[0].coef = phase_ptr->rxn->token[0].coef;
-	for (i = 1; rxn_ptr->token[i].s != NULL; i++)
-	{
-		trxn.token[i].name = rxn_ptr->token[i].s->name;
-		trxn.token[i].z = rxn_ptr->token[i].s->z;
-		trxn.token[i].s = NULL;
-		trxn.token[i].unknown = NULL;
-		trxn.token[i].coef = rxn_ptr->token[i].coef;
-		count_trxn = i + 1;
-		if (count_trxn + 1 >= max_trxn)
-		{
-			space((void **) ((void *) &(trxn.token)), count_trxn + 1,
-				  &max_trxn, sizeof(struct rxn_token_temp));
-		}
-	}
-	return (OK);
-}
 /* ---------------------------------------------------------------------- */
 int Phreeqc::
 tidy_isotopes(void)
@@ -3371,9 +2851,9 @@ tidy_isotopes(void)
  *   Isotope ratios for each element or element valence state
  */
 	LDBLE isotope_number;
-	struct master *master_ptr, *primary_ptr;
+	class master *master_ptr, *primary_ptr;
 
-	int primary_number = 0;
+	size_t primary_number = 0;
 	primary_ptr = NULL;
 	std::map<int, cxxSolution>::iterator it;
 	for (it = Rxn_solution_map.begin(); it != Rxn_solution_map.end(); it++)
@@ -3428,7 +2908,7 @@ tidy_isotopes(void)
 			/* find index number of master species, set flag to FALSE */
 			master_ptr = master_bsearch(kit->second.Get_elt_name().c_str());
 			isotope_number = kit->second.Get_isotope_number();
-			for (int k = 0; k < count_master; k++)
+			for (int k = 0; k < (int)master.size(); k++)
 			{
 				master[k]->isotope = FALSE;
 			}
@@ -3459,7 +2939,7 @@ tidy_isotopes(void)
 				/* for primary, fill in ratio for all secondary species */
 				if (master_ptr->primary == TRUE	&& master_ptr->s->secondary != NULL)
 				{
-					for (int k = primary_number + 1; k < count_master; k++)
+					for (size_t k = primary_number + 1; k < (int)master.size(); k++)
 					{
 						if (master[k]->elt->primary != primary_ptr)
 							break;
@@ -3493,7 +2973,7 @@ tidy_isotopes(void)
 /*
  *   Write new isotope structure
  */
-			for (int k = 0; k < count_master; k++)
+			for (int k = 0; k < (int)master.size(); k++)
 			{
 				/* skip primary master species of redox elements */
 				if (master[k]->primary == TRUE && master[k]->s->secondary != NULL)
@@ -3546,7 +3026,7 @@ tidy_kin_exchange(void)
  */
 {
 	cxxKinetics *kinetics_ptr;
-	char *ptr;
+	const char* cptr;
 	LDBLE conc;
 
 	//std::map<int, cxxExchange>::iterator it = Rxn_exchange_map.begin();
@@ -3562,10 +3042,10 @@ tidy_kin_exchange(void)
 			assert(false);
 		}
 		cxxExchange * exchange_ptr = &(it->second);
-		//if (!exchange_ptr->Get_new_def())
-		//	continue;
-		//if (exchange_ptr->Get_n_user() < 0)
-		//	continue;
+		if (!exchange_ptr->Get_new_def())
+			continue;
+		if (exchange_ptr->Get_n_user() < 0)
+			continue;
 		// check elements
 		for (size_t j = 0; j < exchange_ptr->Get_exchange_comps().size(); j++)
 		{
@@ -3579,7 +3059,7 @@ tidy_kin_exchange(void)
 			for (; kit != nd.end(); kit++)
 			{
 				/* Find master species */
-				struct element *elt_ptr = element_store(kit->first.c_str());
+				class element *elt_ptr = element_store(kit->first.c_str());
 				if (elt_ptr == NULL || elt_ptr->master == NULL)
 				{
 					input_error++;
@@ -3641,10 +3121,8 @@ tidy_kin_exchange(void)
 			count_elts = 0;
 			paren_count = 0;
 			{
-				char * temp_formula = string_duplicate(comp_ref.Get_formula().c_str());
-				ptr = temp_formula;
-				get_elts_in_species(&ptr, conc);
-				free_check_null(temp_formula);
+				cptr = comp_ref.Get_formula().c_str();
+				get_elts_in_species(&cptr, conc);
 			}
 			comp_ref.Set_totals(elt_list_NameDouble());
 /*
@@ -3656,6 +3134,136 @@ tidy_kin_exchange(void)
 }
 /* ---------------------------------------------------------------------- */
 int Phreeqc::
+update_kin_exchange(void)
+/* ---------------------------------------------------------------------- */
+/*
+ *  If exchanger is related to mineral, exchanger amount is
+ *  set in proportion. Exchange needs to be updated if the
+ *  amount of kinetic reaction has changed. Corner case of
+ *  zero moles.
+ */
+{
+	cxxKinetics* kinetics_ptr;
+	const char* cptr;
+	LDBLE conc;
+
+	std::map<int, cxxExchange>::iterator it = Rxn_exchange_map.begin();
+	for ( ; it != Rxn_exchange_map.end(); it++)
+	{
+		cxxExchange* exchange_ptr = &(it->second);
+		if (exchange_ptr->Get_n_user() < 0)	continue;
+		// check elements
+		for (size_t j = 0; j < exchange_ptr->Get_exchange_comps().size(); j++)
+		{
+			cxxExchComp& comp_ref = exchange_ptr->Get_exchange_comps()[j];
+			if (comp_ref.Get_rate_name().size() == 0) continue;
+			double comp_moles = 0.0;
+			/* First find exchange master species */
+			cxxNameDouble nd = comp_ref.Get_totals();
+			cxxNameDouble::iterator kit = nd.begin();
+			bool found_exchange = false;
+			for (; kit != nd.end(); kit++)
+			{
+				/* Find master species */
+				class element* elt_ptr = element_store(kit->first.c_str());
+				if (elt_ptr == NULL || elt_ptr->master == NULL)
+				{
+					input_error++;
+					error_string = sformatf("Master species not in database "
+						"for %s, skipping element.",
+						kit->first.c_str());
+					error_msg(error_string, CONTINUE);
+					continue;
+				}
+				if (elt_ptr->master->type == EX)
+				{
+					comp_moles = kit->second;
+					found_exchange = true;
+				}
+			}
+			//if (!found_exchange)
+			//{
+			//	input_error++;
+			//	error_string = sformatf(
+			//		"Exchange formula does not contain an exchange master species, %s",
+			//		comp_ref.Get_formula().c_str());
+			//	error_msg(error_string, CONTINUE);
+			//	continue;
+			//}
+
+			/* Now find associated kinetic reaction ...  */
+			if ((kinetics_ptr = Utilities::Rxn_find(Rxn_kinetics_map, exchange_ptr->Get_n_user())) == NULL)
+			{
+				input_error++;
+				error_string = sformatf(
+					"Kinetics %d must be defined to use exchange related to kinetic reaction, %s",
+					exchange_ptr->Get_n_user(), comp_ref.Get_formula().c_str());
+				error_msg(error_string, CONTINUE);
+				continue;
+			}
+			size_t k;
+			for (k = 0; k < kinetics_ptr->Get_kinetics_comps().size(); k++)
+			{
+				if (strcmp_nocase
+				(comp_ref.Get_rate_name().c_str(),
+					kinetics_ptr->Get_kinetics_comps()[k].Get_rate_name().c_str()) == 0)
+				{
+					break;
+				}
+			}
+			if (k == kinetics_ptr->Get_kinetics_comps().size())
+			{
+				input_error++;
+				error_string = sformatf(
+					"Kinetic reaction, %s, related to exchanger, %s, not found in KINETICS %d",
+					comp_ref.Get_rate_name().c_str(), comp_ref.Get_formula().c_str(), exchange_ptr->Get_n_user());
+				error_msg(error_string, CONTINUE);
+				continue;
+			}
+
+			/* use database name for phase */
+			comp_ref.Set_rate_name(kinetics_ptr->Get_kinetics_comps()[k].Get_rate_name().c_str());
+
+			/* make exchanger concentration proportional to mineral ... */
+			conc = kinetics_ptr->Get_kinetics_comps()[k].Get_m() * comp_ref.Get_phase_proportion();
+			if (found_exchange && comp_moles > 0.0)
+			{
+				/* parse formula */
+				count_elts = 0;
+				paren_count = 0;
+				{
+					cptr = comp_ref.Get_formula().c_str();
+					get_elts_in_species(&cptr, 1.0);
+				}
+				cxxNameDouble nd_formula = elt_list_NameDouble();
+				double comp_coef = 0;
+				for (kit = nd_formula.begin(); kit != nd_formula.end(); kit++)
+				{
+					/* Find master species */
+					class element* elt_ptr = element_store(kit->first.c_str());
+					if (elt_ptr->master->type == EX)
+					{
+						comp_coef = kit->second;
+					}
+				}
+				comp_ref.multiply(comp_coef * conc / comp_moles);
+			}
+			else  /* need to generate totals from scratch */
+			{
+				count_elts = 0;
+				paren_count = 0;
+				{
+					cptr = comp_ref.Get_formula().c_str();
+					get_elts_in_species(&cptr, conc);
+				}
+				comp_ref.Set_totals(elt_list_NameDouble());
+			}
+		}
+	}
+	return (OK);
+}
+/* ---------------------------------------------------------------------- */
+int Phreeqc::
 tidy_min_exchange(void)
 /* ---------------------------------------------------------------------- */
 /*
@@ -3664,7 +3272,7 @@ tidy_min_exchange(void)
  */
 {
 	int n, jj;
-	char *ptr;
+	const char* cptr;
 	LDBLE conc;
 
 	//std::map<int, cxxExchange>::iterator it = Rxn_exchange_map.begin();
@@ -3681,10 +3289,10 @@ tidy_min_exchange(void)
 			assert(false);
 		}
 		cxxExchange * exchange_ptr = &(it->second);
-		//if (!exchange_ptr->Get_new_def())
-		//		continue;
-		//if (exchange_ptr->Get_n_user() < 0)
-		//	continue;
+		if (!exchange_ptr->Get_new_def())
+				continue;
+		if (exchange_ptr->Get_n_user() < 0)
+			continue;
 		n = exchange_ptr->Get_n_user();
 		// check elements
 		for (size_t j = 0; j < exchange_ptr->Get_exchange_comps().size(); j++)
@@ -3699,7 +3307,7 @@ tidy_min_exchange(void)
 			for (; kit != nd.end(); kit++)
 			{
 				/* Find master species */
-				struct element *elt_ptr = element_store(kit->first.c_str());
+				class element *elt_ptr = element_store(kit->first.c_str());
 				if (elt_ptr == NULL || elt_ptr->master == NULL)
 				{
 					input_error++;
@@ -3759,10 +3367,8 @@ tidy_min_exchange(void)
 			count_elts = 0;
 			paren_count = 0;
 			{
-				char * temp_formula = string_duplicate(comp_ref.Get_formula().c_str());
-				ptr = temp_formula;
-				get_elts_in_species(&ptr, conc);
-				free_check_null(temp_formula);
+				cptr = comp_ref.Get_formula().c_str();
+				get_elts_in_species(&cptr, conc);
 			}
 			comp_ref.Set_totals(elt_list_NameDouble());
 /*
@@ -3771,19 +3377,15 @@ tidy_min_exchange(void)
 			count_elts = 0;
 			paren_count = 0;
 			{
-				char * temp_formula = string_duplicate(comp_ref.Get_formula().c_str());
-				ptr = temp_formula;
-				get_elts_in_species(&ptr, -comp_ref.Get_phase_proportion());
-				free_check_null(temp_formula);
+				cptr = comp_ref.Get_formula().c_str();
+				get_elts_in_species(&cptr, -comp_ref.Get_phase_proportion());
 			}
 			int l;
-			struct phase *phase_ptr = phase_bsearch(jit->first.c_str(), &l, FALSE);
+			class phase *phase_ptr = phase_bsearch(jit->first.c_str(), &l, FALSE);
 			if (phase_ptr != NULL)
 			{
-				char * temp_formula = string_duplicate(phase_ptr->formula);
-				ptr = temp_formula;
-				get_elts_in_species(&ptr, 1.0);
-				free_check_null(temp_formula);
+				cptr = phase_ptr->formula;
+				get_elts_in_species(&cptr, 1.0);
 			}
 			else
 			{
@@ -3794,8 +3396,6 @@ tidy_min_exchange(void)
 				error_msg(error_string, CONTINUE);
 				continue;
 			}
-			qsort(elt_list, (size_t) count_elts,
-				  (size_t) sizeof(struct elt_list), elt_list_compare);
 			elt_list_combine();
 			for (jj = 0; jj < count_elts; jj++)
 			{
@@ -3819,6 +3419,177 @@ tidy_min_exchange(void)
 }
 /* ---------------------------------------------------------------------- */
 int Phreeqc::
+update_min_exchange(void)
+/* ---------------------------------------------------------------------- */
+/*
+ *  If exchanger is related to mineral, exchanger amount is
+ *  set in proportion. Need to check in case exchange or min
+ *  are modified.
+ */
+{
+	int n, jj;
+	const char* cptr;
+	LDBLE conc;
+
+	std::map<int, cxxExchange>::iterator it = Rxn_exchange_map.begin();
+	for ( ; it != Rxn_exchange_map.end(); it++)
+	{
+		cxxExchange* exchange_ptr = &(it->second);
+		if (exchange_ptr->Get_n_user() < 0)	continue;
+		n = exchange_ptr->Get_n_user();
+		// check elements
+		for (size_t j = 0; j < exchange_ptr->Get_exchange_comps().size(); j++)
+		{
+			double comp_moles = 0.0;
+			cxxExchComp& comp_ref = exchange_ptr->Get_exchange_comps()[j];
+			if (comp_ref.Get_phase_name().size() == 0) continue;
+			/* First find exchange master species */
+			cxxNameDouble nd = comp_ref.Get_totals();
+			cxxNameDouble::iterator kit = nd.begin();
+			bool found_exchange = false;
+			for (; kit != nd.end(); kit++)
+			{
+				/* Find master species */
+				class element* elt_ptr = element_store(kit->first.c_str());
+				if (elt_ptr == NULL || elt_ptr->master == NULL)
+				{
+					input_error++;
+					error_string = sformatf("Master species not in database "
+						"for %s, skipping element.",
+						kit->first.c_str());
+					error_msg(error_string, CONTINUE);
+					continue;
+				}
+				if (elt_ptr->master->type == EX)
+				{
+					comp_moles = kit->second;
+					found_exchange = true;
+				}
+			}
+			//if (!found_exchange)
+			//{
+			//	input_error++;
+			//	error_string = sformatf(
+			//		"Exchange formula does not contain an exchange master species, %s",
+			//		comp_ref.Get_formula().c_str());
+			//	error_msg(error_string, CONTINUE);
+			//	continue;
+			//}
+
+			cxxPPassemblage* pp_assemblage_ptr = Utilities::Rxn_find(Rxn_pp_assemblage_map, n);
+			/* Now find the mineral on which exchanger depends...  */
+			if (pp_assemblage_ptr == NULL)
+			{
+				input_error++;
+				error_string = sformatf(
+					"Equilibrium_phases %d must be defined to use exchange related to mineral phase, %s",
+					n, comp_ref.Get_formula().c_str());
+				error_msg(error_string, CONTINUE);
+				continue;
+			}
+			std::map<std::string, cxxPPassemblageComp>::iterator jit;
+			jit = pp_assemblage_ptr->Get_pp_assemblage_comps().begin();
+			for (; jit != pp_assemblage_ptr->Get_pp_assemblage_comps().end(); jit++)
+			{
+				if (strcmp_nocase(comp_ref.Get_phase_name().c_str(), jit->first.c_str()) == 0)
+				{
+					break;
+				}
+			}
+			if (jit == pp_assemblage_ptr->Get_pp_assemblage_comps().end())
+			{
+				input_error++;
+				error_string = sformatf(
+					"Mineral, %s, related to exchanger, %s, not found in Equilibrium_Phases %d",
+					comp_ref.Get_phase_name().c_str(), comp_ref.Get_formula().c_str(), n);
+				error_msg(error_string, CONTINUE);
+				continue;
+			}
+			/* use database name for phase */
+			comp_ref.Set_phase_name(jit->first.c_str());
+
+			/* make exchanger concentration proportional to mineral ... */
+			conc = jit->second.Get_moles() * comp_ref.Get_phase_proportion();
+			if (found_exchange && comp_moles > 0.0)
+			{
+				/* parse formula */
+				count_elts = 0;
+				paren_count = 0;
+				{
+					cptr = comp_ref.Get_formula().c_str();
+					get_elts_in_species(&cptr, 1.0);
+				}
+				cxxNameDouble nd_formula = elt_list_NameDouble();
+				double comp_coef = 0;
+				for (kit = nd_formula.begin(); kit != nd_formula.end(); kit++)
+				{
+					/* Find master species */
+					class element* elt_ptr = element_store(kit->first.c_str());
+					if (elt_ptr->master->type == EX)
+					{
+						comp_coef = kit->second;
+					}
+				}
+				comp_ref.multiply(comp_coef * conc / comp_moles);
+			}
+			else /* comp_moles is zero, need to redefine totals from scratch */
+			{
+				count_elts = 0;
+				paren_count = 0;
+				{
+					cptr = comp_ref.Get_formula().c_str();
+					get_elts_in_species(&cptr, conc);
+				}
+				comp_ref.Set_totals(elt_list_NameDouble());
+				/*
+				 *   make sure exchange elements are in phase
+				 */
+				count_elts = 0;
+				paren_count = 0;
+				{
+					cptr = comp_ref.Get_formula().c_str();
+					get_elts_in_species(&cptr, -comp_ref.Get_phase_proportion());
+				}
+				int l;
+				class phase* phase_ptr = phase_bsearch(jit->first.c_str(), &l, FALSE);
+				if (phase_ptr != NULL)
+				{
+					cptr = phase_ptr->formula;
+					get_elts_in_species(&cptr, 1.0);
+				}
+				else
+				{
+					input_error++;
+					error_string = sformatf(
+						"Mineral, %s, related to exchanger, %s, not found in Equilibrium_Phases %d",
+						comp_ref.Get_phase_name().c_str(), comp_ref.Get_formula().c_str(), n);
+					error_msg(error_string, CONTINUE);
+					continue;
+				}
+				elt_list_combine();
+				for (jj = 0; jj < count_elts; jj++)
+				{
+					if (elt_list[jj].elt->primary->s->type != EX
+						&& elt_list[jj].coef < 0)
+					{
+						input_error++;
+						error_string = sformatf(
+							"Stoichiometry of exchanger, %s * %g mol sites/mol phase,\n\tmust be a subset of the related phase %s, %s.",
+							comp_ref.Get_formula().c_str(),
+							(double)comp_ref.Get_phase_proportion(),
+							phase_ptr->name,
+							phase_ptr->formula);
+						error_msg(error_string, CONTINUE);
+						break;
+					}
+				}
+			}
+		}
+	}
+	return (OK);
+}
+/* ---------------------------------------------------------------------- */
+int Phreeqc::
 tidy_min_surface(void)
 /* ---------------------------------------------------------------------- */
 /*
@@ -3840,7 +3611,6 @@ tidy_min_surface(void)
 			assert(false);
 		}
 		cxxSurface *surface_ptr = &(kit->second);
-		if (!surface_ptr->Get_new_def()) continue;
 		if (!surface_ptr->Get_new_def())
 			continue;
 		if (surface_ptr->Get_n_user() < 0)
@@ -3859,8 +3629,8 @@ tidy_min_surface(void)
 			for (it = surface_comp_ptr->Get_totals().begin(); it != surface_comp_ptr->Get_totals().end(); it++)
 			{
 				/* Find master species */
-				struct element *elt_ptr = element_store(it->first.c_str());
-				struct master *master_ptr = elt_ptr->master;
+				class element *elt_ptr = element_store(it->first.c_str());
+				class master *master_ptr = elt_ptr->master;
 				if (master_ptr == NULL)
 				{
 					input_error++;
@@ -3916,7 +3686,7 @@ tidy_min_surface(void)
 				continue;
 			}
 			int l;
-			struct phase *phase_ptr = phase_bsearch(jit->first.c_str(), &l, FALSE);
+			class phase *phase_ptr = phase_bsearch(jit->first.c_str(), &l, FALSE);
 			if (phase_ptr == NULL)
 			{
 				input_error++;
@@ -3930,16 +3700,13 @@ tidy_min_surface(void)
 			surface_comp_ptr->Set_phase_name(phase_ptr->name);
 			/* make surface concentration proportional to mineral ... */
 			LDBLE conc = jit->second.Get_moles() * surface_comp_ptr->Get_phase_proportion();
-#ifdef SKIP_MUSIC
-			comp_ptr->cb = conc * comp_ptr->formula_z;
-#endif
 /*			if (conc < MIN_RELATED_SURFACE) conc = 0.0; */
 			{
 				char * temp_formula = string_duplicate(surface_comp_ptr->Get_formula().c_str());
-				char *ptr = temp_formula;
+				const char* cptr = temp_formula;
 				count_elts = 0;
 				paren_count = 0;
-				get_elts_in_species(&ptr, conc);
+				get_elts_in_species(&cptr, conc);
 				free_check_null(temp_formula);
 			}
 			{
@@ -3966,10 +3733,8 @@ tidy_min_surface(void)
 			count_elts = 0;
 			paren_count = 0;
 			{
-				char * temp_formula = string_duplicate(phase_ptr->formula);
-				char * ptr = temp_formula;
-				get_elts_in_species(&ptr, 1.0);
-				free_check_null(temp_formula);
+				const char* cptr = phase_ptr->formula;
+				get_elts_in_species(&cptr, 1.0);
 			}
 			// Revise logic for surface related to mineral
 			for (size_t jj = 0; jj < surface_ptr->Get_surface_comps().size(); jj++)
@@ -3977,23 +3742,20 @@ tidy_min_surface(void)
 				cxxSurfaceComp *comp_jj_ptr = &(surface_ptr->Get_surface_comps()[jj]);
 				// Use formula for all types of surfaces
 				{
-					char * temp_formula = string_duplicate(comp_jj_ptr->Get_formula().c_str());
-					char *ptr = temp_formula;
-					get_elts_in_species(&ptr,
-										-comp_jj_ptr->Get_phase_proportion());
+					const char* cptr = comp_jj_ptr->Get_formula().c_str();
+					get_elts_in_species(&cptr, -comp_jj_ptr->Get_phase_proportion());
 
 					if (surface_ptr->Get_type() != cxxSurface::CD_MUSIC)
 					{
 
 						// Warn if not master species and charge balanced
-						struct element *elt_ptr = element_store(comp_jj_ptr->Get_master_element().c_str());
+						class element *elt_ptr = element_store(comp_jj_ptr->Get_master_element().c_str());
 						if (elt_ptr->master == NULL)
 						{
 							input_error++;
 							error_string = sformatf("Unknown element definition in SURFACE \n\t for surface related to equilibrium_phase: SURFACE %d.", 
 								surface_ptr->Get_n_user());
 							error_msg(error_string);
-							free_check_null(temp_formula);
 							continue;
 						}
 						if (elt_ptr->master->s == NULL || elt_ptr->master->s->name == NULL)
@@ -4002,28 +3764,24 @@ tidy_min_surface(void)
 							error_string = sformatf("Unknown master species definition in SURFACE \n\t for surface related to equilibrium_phase: SURFACE %d.", 
 								surface_ptr->Get_n_user());
 							error_msg(error_string);
-							free_check_null(temp_formula);
 							continue;
 						}
-						if (strcmp(elt_ptr->master->s->name, temp_formula) != 0)
-						{
-							error_string = sformatf("Suggest using master species formula in SURFACE \n\t for surface related to equilibrium_phase: %s.", 
-								elt_ptr->master->s->name);
-							warning_msg(error_string);
-						}
-						if (elt_ptr->master->s->z != 0.0)
+						//if (strcmp(elt_ptr->master->s->name, temp_formula) != 0)
+						//{
+						//	error_string = sformatf("Suggest using master species formula in SURFACE \n\t for surface related to equilibrium_phase: %s.", 
+						//		elt_ptr->master->s->name);
+						//	warning_msg(error_string);
+						//}
+						if (elt_ptr->master->s->z != 0.0 && surface_ptr->Get_dl_type() != cxxSurface::DONNAN_DL)
 						{
 							error_string = sformatf(
-								"Suggest master species of surface, %s, be uncharged for surface related to equilibrium_phase.",
+								"Use the -donnan option when coupling surface %s to an equilibrium_phase, \n\t and note to give the equilibrium_phase the surface charge.",
 								elt_ptr->master->s->name);
 							warning_msg(error_string);
 						}	
 					}
-					free_check_null(temp_formula);
 				}
 			}
-			qsort(elt_list, (size_t) count_elts,
-				  (size_t) sizeof(struct elt_list), elt_list_compare);
 			elt_list_combine();
 			/* Makes no sense: sorbed species need not be in mineral structure... */
 			/* But elements that can desorb into solution must be in mineral */
@@ -4032,15 +3790,40 @@ tidy_min_surface(void)
 			   Further, if you precipitate Ca-Mont, make SurfCa, desorb
 			   all the Ca, then dissolve the "Ca-Mont", you must remove SurfCa, or you
 			   will end up with Ca in solution. H and O are excluded */
+			/* Example that makes montmorillonite a cation exchanger:
+			PHASES
+			Summ_Montmorillonite; Al2.33Si3.67O10(OH)2-0.33 + 12 H2O = 2.33 Al(OH)4- + 3.67 H4SiO4 + 2 H+; -log_k	-44.4
+			SURFACE_MASTER_SPECIES; Summ Summ-; SURFACE_SPECIES; Summ- = Summ-
+			SOLUTION 1; Na 1e1; Cl 1e1; pH 7 charge; C(4) 1 CO2(g) -2
+			EQUILIBRIUM_PHASES 1; Ca-Montmorillonite 0 1e-3
+			Summ_Montmorillonite 0 0
+			SURFACE 1; Summ Summ_Montmorillonite 0.33 3.11e5; -donnan; -equil 1
+			END
+			*/
 			for (int jj = 0; jj < count_elts; jj++)
 			{
+				if (elt_list[jj].elt->primary == NULL)
+				{
+					error_string = sformatf("Primary master species missing for %s",
+						elt_list[jj].elt->name);
+					error_msg(error_string, CONTINUE);
+					break;
+				}
+				if (elt_list[jj].elt->primary->s == NULL)
+				{
+					error_string = sformatf(
+						"Species missing for %s", elt_list[jj].elt->name);
+					error_msg(error_string, CONTINUE);
+					break;
+				}
+					
 				if (elt_list[jj].elt->primary->s->type != SURF
 					&& elt_list[jj].coef < 0
 					//&& elt_list[jj].elt->primary->s != s_hplus
 					//&& elt_list[jj].elt->primary->s != s_h2o
 					)
 				{
-					struct element *elt_ptr = element_store(surface_comp_ptr->Get_master_element().c_str());
+					class element *elt_ptr = element_store(surface_comp_ptr->Get_master_element().c_str());
 					error_string = sformatf(
 							"Element %s in sum of surface sites,\n"
 							"\t including %s * %g mol sites/mol phase,\n"
@@ -4061,6 +3844,151 @@ tidy_min_surface(void)
 }
 /* ---------------------------------------------------------------------- */
 int Phreeqc::
+update_min_surface(void)
+/* ---------------------------------------------------------------------- */
+/*
+ *  If surface is related to mineral, surface amount is
+ *  set in proportion
+ */
+{
+	std::map<int, cxxSurface>::iterator kit;
+	for (kit = Rxn_surface_map.begin(); kit != Rxn_surface_map.end(); kit++)
+	{
+		cxxSurface* surface_ptr = &(kit->second);
+		if (surface_ptr->Get_n_user() < 0) continue;
+		for (size_t j = 0; j < surface_ptr->Get_surface_comps().size(); j++)
+		{
+			double comp_moles = 0.0;
+			cxxSurfaceComp* surface_comp_ptr = &(surface_ptr->Get_surface_comps()[j]);
+			if (surface_comp_ptr->Get_phase_name().size() == 0)	continue;
+			cxxSurfaceCharge* surface_charge_ptr =  NULL;
+			if (surface_ptr->Get_type() != cxxSurface::NO_EDL)
+			{
+				surface_charge_ptr = surface_ptr->Find_charge(surface_comp_ptr->Get_charge_name());
+				if (surface_charge_ptr == NULL)
+				{
+					input_error++;
+					error_string = sformatf("Data structure for surface charge not found "
+						"for %s ",
+						surface_comp_ptr->Get_formula().c_str());
+					error_msg(error_string, CONTINUE);
+					continue;
+				}
+			}
+			int n = surface_ptr->Get_n_user();
+
+			/* First find surface master species */
+			cxxNameDouble::iterator it;
+			for (it = surface_comp_ptr->Get_totals().begin(); it != surface_comp_ptr->Get_totals().end(); it++)
+			{
+				/* Find master species */
+				class element* elt_ptr = element_store(it->first.c_str());
+				class master* master_ptr = elt_ptr->master;
+				if (master_ptr == NULL)
+				{
+					input_error++;
+					error_string = sformatf("Master species not in database "
+						"for %s, skipping element.",
+						elt_ptr->name);
+					error_msg(error_string, CONTINUE);
+					continue;
+				}
+				if (master_ptr->type != SURF) continue;
+				comp_moles = it->second;
+				surface_comp_ptr->Set_master_element(elt_ptr->name);
+				break;
+			}
+			//if (surface_comp_ptr->Get_master_element().size() == 0)
+			//{
+			//	input_error++;
+			//	error_string = sformatf(
+			//		"Surface formula does not contain a surface master species, %s",
+			//		surface_comp_ptr->Get_formula().c_str());
+			//	error_msg(error_string, CONTINUE);
+			//	continue;
+			//}
+
+			/* Now find the mineral on which surface depends...  */
+			cxxPPassemblage* pp_assemblage_ptr = Utilities::Rxn_find(Rxn_pp_assemblage_map, n);
+			if (pp_assemblage_ptr == NULL)
+			{
+				input_error++;
+				error_string = sformatf(
+					"Equilibrium_phases %d must be defined to use surface related to mineral phase, %s",
+					n, surface_comp_ptr->Get_formula().c_str());
+				error_msg(error_string, CONTINUE);
+				continue;
+			}
+			std::map<std::string, cxxPPassemblageComp>::iterator jit;
+			jit = pp_assemblage_ptr->Get_pp_assemblage_comps().begin();
+			for (; jit != pp_assemblage_ptr->Get_pp_assemblage_comps().end(); jit++)
+			{
+				if (strcmp_nocase(surface_comp_ptr->Get_phase_name().c_str(),
+					jit->first.c_str()) == 0)
+				{
+					break;
+				}
+			}
+			if (jit == pp_assemblage_ptr->Get_pp_assemblage_comps().end())
+			{
+				input_error++;
+				error_string = sformatf(
+					"Mineral, %s, related to surface, %s, not found in Equilibrium_Phases %d",
+					surface_comp_ptr->Get_phase_name().c_str(), surface_comp_ptr->Get_formula().c_str(), n);
+				error_msg(error_string, CONTINUE);
+				continue;
+			}
+			int l;
+			class phase* phase_ptr = phase_bsearch(jit->first.c_str(), &l, FALSE);
+			if (phase_ptr == NULL)
+			{
+				input_error++;
+				error_string = sformatf(
+					"Mineral, %s, related to surface, %s, not found in database.",
+					jit->first.c_str(), surface_comp_ptr->Get_formula().c_str());
+				error_msg(error_string, CONTINUE);
+				continue;
+			}
+			/* use database name for phase */
+			surface_comp_ptr->Set_phase_name(phase_ptr->name);
+			/* make surface concentration proportional to mineral ... */
+			LDBLE conc = jit->second.Get_moles() * surface_comp_ptr->Get_phase_proportion();
+			double grams = 0.0;
+			if (surface_charge_ptr != NULL)
+			{
+				grams = surface_charge_ptr->Get_grams();
+			}
+			if (comp_moles > 0.0)
+			{
+				surface_comp_ptr->multiply(conc / comp_moles);
+			}
+			else /* need to generate from scratch */
+			{
+				char* temp_formula = string_duplicate(surface_comp_ptr->Get_formula().c_str());
+				const char* cptr = temp_formula;
+				count_elts = 0;
+				paren_count = 0;
+				get_elts_in_species(&cptr, conc);
+				free_check_null(temp_formula);
+
+				cxxNameDouble nd = elt_list_NameDouble();
+				surface_comp_ptr->Set_totals(nd);
+			}
+			if (grams > 0.0)
+			{
+				surface_charge_ptr->multiply(jit->second.Get_moles() / grams);
+			}
+			else if (surface_charge_ptr != NULL) /* need to generate from scratch */
+			{
+				surface_charge_ptr->Set_grams(jit->second.Get_moles());
+				surface_charge_ptr->Set_charge_balance(0.0);
+			}
+		}
+	}
+	return (OK);
+}
+/* ---------------------------------------------------------------------- */
+int Phreeqc::
 tidy_kin_surface(void)
 /* ---------------------------------------------------------------------- */
 /*
@@ -4069,9 +3997,9 @@ tidy_kin_surface(void)
  */
 {
 	cxxKinetics *kinetics_ptr;
-	struct phase *phase_ptr;
-	struct elt_list *elt_list_kinetics;
-	int count_elts_kinetics;
+	class phase *phase_ptr;
+	std::vector<class elt_list> elt_list_kinetics;
+	size_t count_elts_kinetics;
 
 	//std::map<int, cxxSurface>::iterator it;
 	//for (it = Rxn_surface_map.begin(); it != Rxn_surface_map.end(); it++)
@@ -4105,8 +4033,8 @@ tidy_kin_surface(void)
 			for (kit = comp_ptr->Get_totals().begin(); kit != comp_ptr->Get_totals().end(); kit++)
 			{
 				/* Find master species */
-				struct element *elt_ptr = element_store(kit->first.c_str());
-				struct master *master_ptr = elt_ptr->master;
+				class element *elt_ptr = element_store(kit->first.c_str());
+				class master *master_ptr = elt_ptr->master;
 				if (master_ptr == NULL)
 				{
 					input_error++;
@@ -4169,12 +4097,10 @@ tidy_kin_surface(void)
 
 /*			if (conc < MIN_RELATED_SURFACE) conc = 0.0; */
 			{
-				char * temp_formula = string_duplicate(comp_ptr->Get_formula().c_str());
-				char *ptr = temp_formula;
+				const char* cptr = comp_ptr->Get_formula().c_str();
 				count_elts = 0;
 				paren_count = 0;
-				get_elts_in_species(&ptr, conc);
-				free_check_null(temp_formula);
+				get_elts_in_species(&cptr, conc);
 			}
 			{
 				if (surface_ptr->Get_new_def())
@@ -4231,20 +4157,16 @@ tidy_kin_surface(void)
 				}
 				else
 				{
-					char * temp_name = string_duplicate(name.c_str());
-					char * ptr = temp_name;
-					get_elts_in_species(&ptr, coef);
-					free_check_null(temp_name);
+					const char* cptr = name.c_str();
+					get_elts_in_species(&cptr, coef);
 				}
 			}
 			/* save kinetics formula */
 			if (count_elts > 0)
 			{
-				qsort(elt_list, (size_t) count_elts,
-					  (size_t) sizeof(struct elt_list), elt_list_compare);
 				elt_list_combine();
 			}
-			elt_list_kinetics = elt_list_save();
+			elt_list_kinetics = elt_list_vsave();
 			count_elts_kinetics = count_elts;
 
 			/* get surface formulas */
@@ -4261,18 +4183,11 @@ tidy_kin_surface(void)
 					(comp_ptr->Get_rate_name().c_str(),
 					 kin_comp_ptr->Get_rate_name().c_str()) == 0)
 				{
-					char * temp_formula = string_duplicate( comp_ptr->Get_formula().c_str());
-					char *ptr = temp_formula;
-					get_elts_in_species(&ptr, -1 * comp_ptr->Get_phase_proportion());
-					free_check_null(temp_formula);
+					const char* cptr = comp_ptr->Get_formula().c_str();
+					get_elts_in_species(&cptr, -1 * comp_ptr->Get_phase_proportion());
 				}
 			}
-			if (count_elts > 0)
-			{
-				qsort(elt_list, (size_t) count_elts,
-					  (size_t) sizeof(struct elt_list), elt_list_compare);
-				elt_list_combine();
-			}
+			elt_list_combine();
 			for (int j = 0; j < count_elts; j++)
 			{
 				if (elt_list[j].elt == NULL)
@@ -4336,8 +4251,143 @@ tidy_kin_surface(void)
 					}
 				}
 			}
-			elt_list_kinetics =
-				(struct elt_list *) free_check_null(elt_list_kinetics);
+			elt_list_kinetics.clear();
+		}
+	}
+	return (OK);
+}
+/* ---------------------------------------------------------------------- */
+int Phreeqc::
+update_kin_surface(void)
+/* ---------------------------------------------------------------------- */
+/*
+ *  If surface is related to mineral, surface amount is
+ *  set in proportion. Need to update surface if
+ *  moles of kinetic reaction changes
+ */
+{
+	cxxKinetics* kinetics_ptr;
+
+	std::map<int, cxxSurface>::iterator it;
+	for (it = Rxn_surface_map.begin(); it != Rxn_surface_map.end(); it++)
+	{
+		cxxSurface* surface_ptr = &(it->second);
+		if (surface_ptr->Get_n_user() < 0) continue;
+		int n = surface_ptr->Get_n_user();
+		for (size_t j = 0; j < surface_ptr->Get_surface_comps().size(); j++)
+		{
+			double comp_moles = 0.0;
+			cxxSurfaceComp* comp_ptr = &(surface_ptr->Get_surface_comps()[j]);
+			if (comp_ptr->Get_rate_name().size() == 0) continue;
+			comp_ptr->Set_master_element("");
+
+			/* First find surface master species */
+			int k;
+			cxxNameDouble::iterator kit;
+			for (kit = comp_ptr->Get_totals().begin(); kit != comp_ptr->Get_totals().end(); kit++)
+			{
+				/* Find master species */
+				class element* elt_ptr = element_store(kit->first.c_str());
+				class master* master_ptr = elt_ptr->master;
+				if (master_ptr == NULL)
+				{
+					input_error++;
+					error_string = sformatf("Master species not in database "
+						"for %s, skipping element.",
+						elt_ptr->name);
+					error_msg(error_string, CONTINUE);
+					continue;
+				}
+				if (master_ptr->type != SURF) continue;
+				comp_ptr->Set_master_element(elt_ptr->name);
+				comp_moles = kit->second;
+				break;
+			}
+			if (comp_ptr->Get_master_element().size() == 0)
+			{
+				input_error++;
+				error_string = sformatf(
+					"Surface formula does not contain a surface master species, %s",
+					comp_ptr->Get_formula().c_str());
+				error_msg(error_string, CONTINUE);
+				continue;
+			}
+
+			/* Now find the kinetic reaction on which surface depends...  */
+			if ((kinetics_ptr = Utilities::Rxn_find(Rxn_kinetics_map, n)) == NULL)
+			{
+				input_error++;
+				error_string = sformatf(
+					"Kinetics %d must be defined to use surface related to kinetic reaction, %s",
+					n, comp_ptr->Get_formula().c_str());
+				error_msg(error_string, CONTINUE);
+				continue;
+			}
+			for (k = 0; k < (int)kinetics_ptr->Get_kinetics_comps().size(); k++)
+			{
+				cxxKineticsComp* kin_comp_ptr = &(kinetics_ptr->Get_kinetics_comps()[k]);
+				if (strcmp_nocase
+				(comp_ptr->Get_rate_name().c_str(),
+					kin_comp_ptr->Get_rate_name().c_str()) == 0)
+				{
+					break;
+				}
+			}
+			if (k == (int)kinetics_ptr->Get_kinetics_comps().size())
+			{
+				input_error++;
+				error_string = sformatf(
+					"Kinetic reaction, %s, related to surface, %s, not found in Kinetics %d",
+					comp_ptr->Get_rate_name().c_str(), comp_ptr->Get_formula().c_str(), n);
+				error_msg(error_string, CONTINUE);
+				continue;
+			}
+
+			cxxKineticsComp* kin_comp_ptr = &(kinetics_ptr->Get_kinetics_comps()[k]);
+			/* use database name for rate */
+			comp_ptr->Set_rate_name(kin_comp_ptr->Get_rate_name().c_str());
+			cxxSurfaceCharge* charge_ptr = surface_ptr->Find_charge(comp_ptr->Get_charge_name());
+			if (surface_ptr->Get_type() != cxxSurface::NO_EDL)
+			{
+				charge_ptr = surface_ptr->Find_charge(comp_ptr->Get_charge_name());
+				if (charge_ptr == NULL)
+				{
+					input_error++;
+					error_string = sformatf("Data structure for surface charge not found "
+						"for %s ",
+						comp_ptr->Get_formula().c_str());
+					error_msg(error_string, CONTINUE);
+					continue;
+				}
+			}
+			/* make surface concentration proportional to mineral ... */
+			LDBLE conc = kin_comp_ptr->Get_m() * comp_ptr->Get_phase_proportion();
+			double grams = 0.0;
+			if (charge_ptr != NULL) charge_ptr->Get_grams();
+			if (comp_moles > 0.0)
+			{
+				comp_ptr->multiply(conc / comp_moles);
+			}
+			else /* need to generate from scratch */
+			{
+				const char* cptr = comp_ptr->Get_formula().c_str();
+				count_elts = 0;
+				paren_count = 0;
+				get_elts_in_species(&cptr, conc);
+
+				cxxNameDouble nd = elt_list_NameDouble();
+				comp_ptr->Set_totals(nd);
+			}
+
+			if (grams > 0.0)
+			{
+				charge_ptr->multiply(kin_comp_ptr->Get_m() / grams);
+			}
+			else if (charge_ptr != NULL) /* need to generate from scratch */
+			{
+				charge_ptr->Set_grams(kin_comp_ptr->Get_m());
+				charge_ptr->Set_charge_balance(0.0);
+			}
 		}
 	}
 	return (OK);
@@ -4370,10 +4420,10 @@ ss_prep(LDBLE t, cxxSS *ss_ptr, int print)
 	ag1 = a1 * rt;
 	cxxSScomp *comp0_ptr = &(ss_ptr->Get_ss_comps()[0]);
 	cxxSScomp *comp1_ptr = &(ss_ptr->Get_ss_comps()[1]);
-	struct phase *phase0_ptr = phase_bsearch(comp0_ptr->Get_name().c_str(), &k, FALSE);
-	struct phase *phase1_ptr = phase_bsearch(comp1_ptr->Get_name().c_str(), &k, FALSE);
-	kc = exp(k_calc(phase0_ptr->rxn->logk, t, REF_PRES_PASCAL) * LOG_10);
-	kb = exp(k_calc(phase1_ptr->rxn->logk, t, REF_PRES_PASCAL) * LOG_10);
+	class phase *phase0_ptr = phase_bsearch(comp0_ptr->Get_name().c_str(), &k, FALSE);
+	class phase *phase1_ptr = phase_bsearch(comp1_ptr->Get_name().c_str(), &k, FALSE);
+	kc = exp(k_calc(phase0_ptr->rxn.logk, t, REF_PRES_PASCAL) * LOG_10);
+	kb = exp(k_calc(phase1_ptr->rxn.logk, t, REF_PRES_PASCAL) * LOG_10);
 	crit_pt = fabs(a0) + fabs(a1);
 /*
  *   Default, no miscibility or spinodal gaps
@@ -4981,8 +5031,8 @@ ss_calc_a0_a1(cxxSS *ss_ptr)
 	cxxSScomp *comp0_ptr = &(ss_ptr->Get_ss_comps()[0]);
 	cxxSScomp *comp1_ptr = &(ss_ptr->Get_ss_comps()[1]);
 	int k;
-	struct phase *phase0_ptr = phase_bsearch(comp0_ptr->Get_name().c_str(), &k, FALSE);
-	struct phase *phase1_ptr = phase_bsearch(comp1_ptr->Get_name().c_str(), &k, FALSE);
+	class phase *phase0_ptr = phase_bsearch(comp0_ptr->Get_name().c_str(), &k, FALSE);
+	class phase *phase1_ptr = phase_bsearch(comp1_ptr->Get_name().c_str(), &k, FALSE);
 	if (phase0_ptr == NULL || phase1_ptr == NULL)
 	{
 		input_error++;
@@ -4992,9 +5042,9 @@ ss_calc_a0_a1(cxxSS *ss_ptr)
 		error_msg(error_string, CONTINUE);
 		return (ERROR);
 	}
-	l_kc = exp(k_calc(phase0_ptr->rxn->logk, ss_ptr->Get_tk(), REF_PRES_PASCAL) *
+	l_kc = exp(k_calc(phase0_ptr->rxn.logk, ss_ptr->Get_tk(), REF_PRES_PASCAL) *
 			 LOG_10);
-	l_kb = exp(k_calc(phase1_ptr->rxn->logk, ss_ptr->Get_tk(), REF_PRES_PASCAL) *
+	l_kb = exp(k_calc(phase1_ptr->rxn.logk, ss_ptr->Get_tk(), REF_PRES_PASCAL) *
 			 LOG_10);
 
 	p = ss_ptr->Get_p();
@@ -5331,9 +5381,9 @@ tidy_master_isotope(void)
 /* ---------------------------------------------------------------------- */
 {
 	int i;
-	struct master *master_ptr;
+	class master *master_ptr;
 
-	for (i = 0; i < count_master_isotope; i++)
+	for (i = 0; i < (int)master_isotope.size(); i++)
 	{
 		/*
 		 * Mark master species list as minor isotope
@@ -5367,11 +5417,11 @@ tidy_isotope_ratios(void)
 /* ---------------------------------------------------------------------- */
 {
 	int i;
-	struct master *master_ptr;
-	struct master_isotope *master_isotope_ptr;
-	struct calculate_value *calculate_value_ptr;
+	class master *master_ptr;
+	class master_isotope *master_isotope_ptr;
+	class calculate_value *calculate_value_ptr;
 
-	for (i = 0; i < count_isotope_ratio; i++)
+	for (i = 0; i < (int)isotope_ratio.size(); i++)
 	{
 		/*
 		 * Mark master species list as minor isotope
@@ -5414,10 +5464,10 @@ tidy_isotope_alphas(void)
 /* ---------------------------------------------------------------------- */
 {
 	int i;
-	struct calculate_value *calculate_value_ptr;
-	struct logk *logk_ptr;
+	class calculate_value *calculate_value_ptr;
+	class logk *logk_ptr;
 
-	for (i = 0; i < count_isotope_alpha; i++)
+	for (i = 0; i < (int)isotope_alpha.size(); i++)
 	{
 		/*
 		 * Mark master species list as minor isotope
@@ -5455,29 +5505,15 @@ reset_last_model(void)
 /*
  *   Initialize model
  */
-	last_model.force_prep = TRUE;
-	last_model.count_exchange = 0;
-	last_model.exchange =
-		(struct master **) free_check_null(last_model.exchange);
-	last_model.count_gas_phase = 0;
-	last_model.gas_phase =
-		(struct phase **) free_check_null(last_model.gas_phase);
-	last_model.count_ss_assemblage = 0;
-	last_model.ss_assemblage =
-		(const char **) free_check_null(last_model.ss_assemblage);
-	last_model.count_pp_assemblage = 0;
-	last_model.pp_assemblage =
-		(struct phase **) free_check_null(last_model.pp_assemblage);
-	last_model.add_formula =
-		(const char **) free_check_null(last_model.add_formula);
-	last_model.si = (LDBLE *) free_check_null(last_model.si);
+	last_model.force_prep = true;
+	last_model.gas_phase.clear();
+	last_model.ss_assemblage.clear();
+	last_model.pp_assemblage.clear();
+	last_model.add_formula.clear();
+	last_model.si.clear();
 	last_model.dl_type = cxxSurface::NO_DL;
-	last_model.count_surface_comp = 0;
-	last_model.surface_comp =
-		(const char **) free_check_null(last_model.surface_comp);
-	last_model.count_surface_charge = 0;
-	last_model.surface_charge =
-		(const char **) free_check_null(last_model.surface_charge);
+	last_model.surface_comp.clear();
+	last_model.surface_charge.clear();
 	return (OK);
 }
 /* ---------------------------------------------------------------------- */
@@ -5522,7 +5558,7 @@ tidy_exchange(void)
 			for (; kit != nd.end(); kit++)
 			{
 				/* Find master species */
-				struct element *elt_ptr = element_store(kit->first.c_str());
+				class element *elt_ptr = element_store(kit->first.c_str());
 				if (elt_ptr == NULL || elt_ptr->master == NULL)
 				{
 					input_error++;
diff --git a/transport.cpp b/transport.cpp
index 5cdfa574..88f33a29 100644
--- a/transport.cpp
+++ b/transport.cpp
@@ -1,4 +1,4 @@
-#include "Utils.h"
+#include "Utils.h"
 #include "Phreeqc.h"
 #include "phqalloc.h"
 #include "Exchange.h"
@@ -7,11 +7,22 @@
 #include "SSassemblage.h"
 #include "cxxKinetics.h"
 #include "Solution.h"
+#include <limits.h>
 
 LDBLE F_Re3 = F_C_MOL / (R_KJ_DEG_MOL * 1e3);
-LDBLE tk_x2; // average tx_x of icell and jcell
+LDBLE tk_x2; // average tk_x of icell and jcell
 LDBLE dV_dcell; // difference in Volt among icell and jcell
 int find_current;
+char token[MAX_LENGTH];
+
+// implicit...
+std::set <std::string> dif_spec_names;
+std::set <std::string> dif_els_names;
+std::map<int, std::map<std::string, double> > neg_moles;
+std::map<std::string, double> els;
+double *Ct2, *l_tk_x2, **A, **LU, **mixf, **mixf_stag;
+int mixf_comp_size = 0;
+
 struct CURRENT_CELLS
 {
 	LDBLE dif, ele, R; // diffusive and electric components, relative cell resistance
@@ -24,17 +35,31 @@ struct V_M   // For calculating Vinograd and McBain's zero-charge, diffusive tra
 };
 struct CT /* summed parts of V_M and mcd transfer in a timestep for all cells, for free + DL water */
 {
-	LDBLE dl_s, Dz2c, Dz2c_dl, visc1, visc2, J_ij_sum;
+	LDBLE kgw, dl_s, Dz2c, Dz2c_stag, visc1, visc2, J_ij_sum;
 	LDBLE A_ij_il, Dz2c_il, mixf_il;
 	int J_ij_count_spec, J_ij_il_count_spec;
 	struct V_M *v_m, *v_m_il;
-	struct J_ij *J_ij, *J_ij_il;
+	class J_ij *J_ij, *J_ij_il;
+	int count_m_s;
+	class M_S *m_s;
+	int v_m_size, J_ij_size, m_s_size;
 } *ct = NULL;
+std::map<int, std::map<std::string, J_ij_save> > cell_J_ij;
 struct MOLES_ADDED /* total moles added to balance negative conc's */
 {
 	char *name;
 	LDBLE moles;
 } *moles_added;
+int count_moles_added;
+
+#if defined(PHREEQCI_GUI)
+#ifdef _DEBUG
+#define new DEBUG_NEW
+#undef THIS_FILE
+static char THIS_FILE[] = __FILE__;
+#endif
+#endif
+
 /* ---------------------------------------------------------------------- */
 int Phreeqc::
 transport(void)
@@ -72,66 +97,65 @@ transport(void)
 		{
 			input_error++;
 			error_string = sformatf(
-				"Solution %d is needed for transport, but is not defined.",
-				i);
+				"Solution %d is needed for transport, but is not defined.", i);
 			error_msg(error_string, CONTINUE);
 		}
 		else
-		{
 			cell_data[i].temp = use.Get_solution_ptr()->Get_tc();
-		}
 	}
 
 	if (multi_Dflag)
 	{
-		sol_D = (struct sol_D *) PHRQ_malloc((size_t) (all_cells)* sizeof(struct sol_D));
+		sol_D = (class sol_D *) PHRQ_malloc((size_t) (all_cells)* sizeof(class sol_D));
 		if (sol_D == NULL)
 			malloc_error();
-		//sol_D_dbg = sol_D;
-
-		ct = (struct CT *) PHRQ_malloc((size_t) (all_cells)* sizeof(struct CT));
-		if (ct == NULL)
-			malloc_error();
-		{
-			for (int i = 0; i < all_cells; i++)
-			{
-				ct[i].dl_s = 0.0;
-				ct[i].Dz2c = 0.0;
-				ct[i].Dz2c_dl = 0.0;
-				ct[i].visc1 = 0.0;
-				ct[i].visc2 = 0.0;
-				ct[i].J_ij_sum = 0.0;
-				ct[i].A_ij_il = 0.0;
-				ct[i].Dz2c_il = 0.0;
-				ct[i].mixf_il = 0.0;
-				ct[i].J_ij_count_spec = 0;
-				ct[i].J_ij_il_count_spec = 0;
-				ct[i].v_m = NULL;
-				ct[i].v_m_il = NULL;
-				ct[i].J_ij = NULL;
-				ct[i].J_ij_il = NULL;
-			}
-		}
-
-		moles_added = (struct MOLES_ADDED *) PHRQ_malloc((size_t) (count_elements)* sizeof(struct MOLES_ADDED));
-		if (moles_added == NULL)
-			malloc_error();
-
 		for (i = 0; i < all_cells; i++)
 		{
 			sol_D[i].count_spec = 0;
 			sol_D[i].count_exch_spec = 0;
 			sol_D[i].exch_total = 0;
 			sol_D[i].x_max = 0;
+			sol_D[i].viscos_f = 1.0;
+			sol_D[i].tk_x = 298.15;
 			sol_D[i].spec = NULL;
+			sol_D[i].spec_size = 0;
 		}
-		for (i = 0; i < count_elements; i++)
+		//sol_D_dbg = sol_D;
+
+		ct = (struct CT *) PHRQ_malloc((size_t) (all_cells)* sizeof(struct CT));
+		if (ct == NULL)
+			malloc_error();
+		for (i = 0; i < all_cells; i++)
+		{
+			ct[i].kgw = 1.0;
+			ct[i].dl_s = 0.0;
+			ct[i].Dz2c = ct[i].Dz2c_stag = 0.0;
+			ct[i].visc1 = ct[i].visc2 = 0.0;
+			ct[i].J_ij_sum = 0.0;
+			ct[i].A_ij_il = 0.0;
+			ct[i].Dz2c_il = 0.0;
+			ct[i].mixf_il = 0.0;
+			ct[i].J_ij_count_spec = 0;
+			ct[i].J_ij_il_count_spec = 0;
+			ct[i].v_m = NULL;
+			ct[i].v_m_il = NULL;
+			ct[i].J_ij = NULL;
+			ct[i].J_ij_il = NULL;
+			ct[i].m_s = NULL;
+			ct[i].v_m_size = ct[i].J_ij_size = ct[i].m_s_size = 0;
+		}
+		count_moles_added = (int)elements.size();
+		moles_added = (struct MOLES_ADDED *) PHRQ_malloc((size_t) (count_moles_added)* sizeof(struct MOLES_ADDED));
+		if (moles_added == NULL)
+			malloc_error();
+
+		for (i = 0; i < count_moles_added; i++)
 		{
 			moles_added[i].name = NULL;
 			moles_added[i].moles = 0;
 		}
 	}
-	try 
+	try
 	{
 		/* check solution 0 */
 		use.Set_solution_ptr(Utilities::Rxn_find(Rxn_solution_map, 0));
@@ -176,7 +200,7 @@ transport(void)
 		/*
 		*   Initialize temperature in stagnant cells ...
 		*/
-		for (n = 1; n <= stag_data->count_stag; n++)
+		for (n = 1; n <= stag_data.count_stag; n++)
 		{
 			for (i = 1; i <= count_cells; i++)
 			{
@@ -184,10 +208,17 @@ transport(void)
 				use.Set_solution_ptr(Utilities::Rxn_find(Rxn_solution_map, k));
 				if (use.Get_solution_ptr() != NULL)
 					cell_data[k].temp = use.Get_solution_ptr()->Get_tc();
+				if (n == 1 && implicit && use.Get_solution_ptr() == NULL)
+				{
+					input_error++;
+					error_string = sformatf(
+						"Stagnant solution %d not found for implicit diffusion with 1 stagnant layer.\n       Please define it, or set -implicit false.", k);
+					error_msg(error_string, CONTINUE);
+				}
 			}
 		}
 
-		if (fix_current && !dV_dcell)
+		if (fix_current && !dV_dcell && !implicit)
 		{
 			warning_msg("fix_current (A) was defined, but potential in a boundary cell was not.\n\tUsing 1e-8 V in cell 0 for calculating the potentials.");
 			cell_data[0].potV = 1e-8;
@@ -201,7 +232,6 @@ transport(void)
 				error_string = sformatf(
 					"Electro-diffusion cannot be combined with advective transport.");
 				error_msg(error_string, CONTINUE);
-				free_check_null(sol_D);
 			}
 			if (!multi_Dflag)
 			{
@@ -209,7 +239,6 @@ transport(void)
 				error_string = sformatf(
 					"Electrical Field (potential) was defined, but needs -multi_D.");
 				error_msg(error_string, CONTINUE);
-				free_check_null(sol_D);
 			}
 			else
 			{
@@ -227,7 +256,7 @@ transport(void)
 						"Electrical Field (potential) was defined, assuming constant boundary condition for last cell.");
 					warning_msg(error_string);
 				}
-				current_cells = (struct CURRENT_CELLS *) PHRQ_malloc((size_t) 
+				current_cells = (struct CURRENT_CELLS *) PHRQ_malloc(
 					(count_cells + 1) * sizeof(struct CURRENT_CELLS));
 				if (current_cells == NULL)
 					malloc_error();
@@ -239,6 +268,47 @@ transport(void)
 				}
 			}
 		}
+		if (implicit && interlayer_Dflag)
+		{
+			input_error++;
+			error_string = sformatf(
+				"Interlayer diffusion cannot be calculated implicitly. Please remove -implicit true.");
+			error_msg(error_string, CONTINUE);
+		}
+		if (implicit && !multi_Dflag)
+		{
+			input_error++;
+			error_string = sformatf(
+				"Implicit diffusion needs diffusion coefficients for individual species. Please add -multi_d true.");
+			error_msg(error_string, CONTINUE);
+		}
+		if (implicit && !timest)
+		{
+			error_string = sformatf(
+				"Time step not defined for diffusion, using -time_step 1 # seconds");
+			warning_msg(error_string);
+			timest = 1;
+		}
+		//if (implicit && stag_data.count_stag > 1)
+		//{
+		//	error_string = sformatf(
+		//		"Sorry, implicit diffusion can handle only 1 stagnant layer for now. Please remove -implicit true, or set -stagnant 1.");
+		//	//error_msg(error_string, CONTINUE);
+		//}
+		if (implicit && current_cells == NULL)
+		{
+			current_cells = (struct CURRENT_CELLS *) PHRQ_malloc(
+				(count_cells + 1) * sizeof(struct CURRENT_CELLS));
+			if (current_cells == NULL)
+				malloc_error();
+			for (int i = 0; i < count_cells + 1; i++)
+			{
+				current_cells[i].dif = 0.0;
+				current_cells[i].ele = 0.0;
+				current_cells[i].R = 0.0;
+			}
+		}
+
 		/*
 		* First equilibrate solutions
 		*/
@@ -246,8 +316,8 @@ transport(void)
 		transport_step = 0;
 		for (i = 0; i <= count_cells + 1; i++)
 		{
-			if ((bcon_first == 2 && i == 0) ||
-				(bcon_last == 2 && i == count_cells + 1))
+			if (!implicit && ((bcon_first == 2 && i == 0) ||
+				(bcon_last == 2 && i == count_cells + 1)))
 				continue;
 			set_initial_moles(i);
 			cell_no = i;
@@ -262,7 +332,7 @@ transport(void)
 			}
 			if (multi_Dflag == TRUE)
 			{
-				fill_spec(cell_no);
+				fill_spec(cell_no, 0);
 			}
 			print_punch(i, true);
 
@@ -272,7 +342,7 @@ transport(void)
 		/*
 		* Also stagnant cells
 		*/
-		for (n = 1; n <= stag_data->count_stag; n++)
+		for (n = 1; n <= stag_data.count_stag; n++)
 		{
 			for (i = 1; i <= count_cells; i++)
 			{
@@ -284,7 +354,7 @@ transport(void)
 					set_and_run_wrapper(k, NOMIX, FALSE, k, 0.0);
 					if (multi_Dflag == TRUE)
 					{
-						fill_spec(cell_no);
+						fill_spec(cell_no, i);
 					}
 					print_punch(k, true);
 					saver();
@@ -295,23 +365,18 @@ transport(void)
 		*  Initialize mixing factors, define kinetics times
 		*  for multicomponent diffusion, limit mixing by diffc_max (usually from H+)
 		*/
-		if (multi_Dflag == TRUE)
+		if (multi_Dflag)
 			diffc_tr = diffc_max;
-		if ((stag_data->exch_f > 0) && (stag_data->count_stag == 1))
+		if ((stag_data.exch_f > 0) && (stag_data.count_stag == 1))
 		{
 			/* multi_D calc's are OK if all cells have the same amount of water */
-			/* if (multi_Dflag == TRUE)
+			 if (multi_Dflag == TRUE)
 			{
-			sprintf(token, "multi_D calc's and stagnant: define MIXing factors explicitly, or \n\t give all cells the same amount of water.");
-			warning_msg(token);
+				sprintf(token, "multi_D calc's and stagnant: define MIXing factors explicitly, or \n\t give in -multi_D the Dw used for calculating the mobile-immobile exchange factor.");
+				warning_msg(token);
 			}
-			*/
-
+			
 			Rxn_mix_map.clear();
-
-			/*
-			* stagnant mix factors go in mix[0 .. count_cells]
-			*/
 		}
 		/*
 		* mix[] is extended in init_mix(), to accommodate column mix factors
@@ -321,9 +386,9 @@ transport(void)
 		if (nmix < 2)
 			stagkin_time = timest;
 		else
-			stagkin_time = timest / nmix;
+			stagkin_time = timest / (double)nmix;
 		if (ishift != 0)
-			kin_time = timest / (1 + nmix);
+			kin_time = timest / (1 + (double)nmix);
 		else
 			kin_time = stagkin_time;
 		kin_time_save = kin_time;
@@ -341,7 +406,7 @@ transport(void)
 		/*
 		*   Set boundary conditions, transport direction
 		*/
-		last_model.force_prep = TRUE;
+		last_model.force_prep = true;
 		if ((ishift == 0) || (bcon_first == 1) || (bcon_last == 1))
 			b_c = 1;
 		else
@@ -365,24 +430,24 @@ transport(void)
 		* structure stag_data.
 		* MIX 'cell_no' in input file can be an alternative for the calculation here.
 		*/
-		if ((stag_data->exch_f > 0) && (stag_data->count_stag == 1))
+		if ((stag_data.exch_f > 0) && (stag_data.count_stag == 1))
 		{
-			b = stag_data->th_m / (stag_data->th_m + stag_data->th_im);
-			f = exp(-stag_data->exch_f * stagkin_time / (b * stag_data->th_im));
+			b = stag_data.th_m / (stag_data.th_m + stag_data.th_im);
+			f = exp(-stag_data.exch_f * stagkin_time / (b * stag_data.th_im));
 			mix_f_imm = b - b * f;
-			mix_f_m = mix_f_imm * stag_data->th_im / stag_data->th_m;
+			mix_f_m = mix_f_imm * stag_data.th_im / stag_data.th_m;
 			for (j = 1; j <= count_cells; j++)
 			{
 				j_imm = j + (1 + count_cells);
 				if (Utilities::Rxn_find(Rxn_solution_map, j) == NULL)
 					error_msg
 					("Could not find mobile cell solution in TRANSPORT.",
-					STOP);
+						STOP);
 				if (Utilities::Rxn_find(Rxn_solution_map, j_imm) == NULL)
 					//error_msg
 						//("Could not find immobile cell solution in TRANSPORT.",
 							//STOP);
-								continue;
+					continue;
 				water_m = Utilities::Rxn_find(Rxn_solution_map, j)->Get_mass_water();
 				water_imm = Utilities::Rxn_find(Rxn_solution_map, j_imm)->Get_mass_water();
 				/*
@@ -414,11 +479,11 @@ transport(void)
 				/*
 				* Assumption: D_e used for calculating exch_f in input file equals diffc
 				*/
-				f = stag_data->exch_f * (heat_diffc - diffc) / diffc / tempr;
-				f = exp(-f * stagkin_time / (b * stag_data->th_im));
+				f = stag_data.exch_f * (heat_diffc - diffc) / diffc / tempr;
+				f = exp(-f * stagkin_time / (b * stag_data.th_im));
 				heat_mix_f_imm = b - b * f;
 				heat_mix_f_m =
-					heat_mix_f_imm * stag_data->th_im / stag_data->th_m;
+					heat_mix_f_imm * stag_data.th_im / stag_data.th_m;
 			}
 		}
 		/*
@@ -431,9 +496,13 @@ transport(void)
 		/*
 		* Now transport
 		*/
-		sprintf(token, "\nCalculating transport: %d cells, %d shifts, %d mixruns...\n\n",
-			count_cells, count_shifts - transport_start + 1, nmix);
-		screen_msg(token);
+		if (implicit)
+			sprintf(token, "\nCalculating implicit transport: %d (mobile) cells, %d shifts, %d mixruns, max. mixf = %g.\n\n",
+				count_cells, count_shifts - transport_start + 1, nmix, max_mixf);
+		else
+			sprintf(token, "\nCalculating transport: %d (mobile) cells, %d shifts, %d mixruns...\n\n",
+				count_cells, count_shifts - transport_start + 1, nmix);
+		warning_msg(token);
 		max_iter = 0;
 		for (transport_step = transport_start; transport_step <= count_shifts;
 			transport_step++)
@@ -443,14 +512,14 @@ transport(void)
 			*/
 			for (i = 0; i <= count_cells + 1; i++)
 			{
-				if (!dV_dcell && (i == 0 || i == count_cells + 1))
+				if (!dV_dcell && !implicit && (i == 0 || i == count_cells + 1))
 					continue;
 				set_initial_moles(i);
 			}
 			/*
 			* Also stagnant cells
 			*/
-			for (n = 1; n <= stag_data->count_stag; n++)
+			for (n = 1; n <= stag_data.count_stag; n++)
 			{
 				for (i = 1; i <= count_cells; i++)
 				{
@@ -468,8 +537,8 @@ transport(void)
 				/* For half of mixing steps */
 				for (j = 1; j <= floor((LDBLE)nmix / 2); j++)
 				{
-					rate_sim_time_start =
-						(transport_step - 1) * timest + (j - 1) * kin_time;
+					rate_sim_time_start = ((double)transport_step - 1) * 
+						timest + ((double)j - 1) * kin_time;
 					rate_sim_time = rate_sim_time_start + kin_time;
 
 					mixrun = j;
@@ -487,7 +556,7 @@ transport(void)
 						dup_print(token, FALSE);
 					}
 
-					if (heat_nmix > 0)
+					if (heat_nmix > 0 && !implicit)
 					{
 						heat_mix(heat_nmix);
 						/* equilibrate again ... */
@@ -496,7 +565,7 @@ transport(void)
 							cell_no = i;
 							set_and_run_wrapper(i, NOMIX, FALSE, i, 0.0);
 							if (multi_Dflag)
-								fill_spec(i);
+								fill_spec(i, i - 1);
 							saver();
 						}
 					}
@@ -505,74 +574,67 @@ transport(void)
 					{
 						if (disp_surf(stagkin_time) == ERROR)
 							error_msg("Error in surface transport, stopping.",
-							STOP);
+								STOP);
 					}
-					if (multi_Dflag)
+					if (implicit)
+						diffuse_implicit(stagkin_time, stag_data.count_stag);
+					else if (multi_Dflag)
 						multi_D(stagkin_time, 1, FALSE);
 
 					for (i = 0; i <= count_cells + 1; i++)
 					{
-						if (!dV_dcell && (i == 0 || i == count_cells + 1))
+						if (!dV_dcell && (i == 0 || i == count_cells + 1) && !implicit)
+						{
+							if (j == nmix && stag_data.count_stag == 0 &&
+								(cell_data[0].print || cell_data[0].punch ||
+									cell_data[count_cells + 1].print || cell_data[count_cells + 1].punch))
+								print_punch(i, false);
 							continue;
-						if (iterations > max_iter)
-							max_iter = iterations;
+						}
+						if (overall_iterations > max_iter)
+							max_iter = overall_iterations;
 						cell_no = i;
-						mixrun = j;
 						if (multi_Dflag)
 							sprintf(token,
-							"Transport step %3d. MCDrun %3d. Cell %3d. (Max. iter %3d)",
-							transport_step, j, i, max_iter);
+								"Transport step %3d. MCDrun %3d. Cell %3d. (Max. iter %3d)",
+								transport_step, j, i, max_iter);
 						else
 							sprintf(token,
-							"Transport step %3d. Mixrun %3d. Cell %3d. (Max. iter %3d)",
-							transport_step, j, i, max_iter);
+								"Transport step %3d. Mixrun %3d. Cell %3d. (Max. iter %3d)",
+								transport_step, j, i, max_iter);
 						status(0, token);
 
 						if (i == 0 || i == count_cells + 1)
-							run_reactions(i, kin_time, NOMIX, step_fraction); // nsaver = i
+						{
+							if (dV_dcell)
+								run_reactions(i, kin_time, MIX_BS, step_fraction); // nsaver = i
+							else
+								run_reactions(i, kin_time, NOMIX, step_fraction); // nsaver = i
+						}
 						else
-							run_reactions(i, kin_time, DISP, step_fraction);  // nsaver = -2
+						{
+							run_reactions(i, kin_time, DISP, step_fraction); // n_saver = -2
+						}
 						if (multi_Dflag)
-							fill_spec(i);
+							fill_spec(i, 0);
 
 						/* punch and output file */
-						if (ishift == 0 && j == nmix && stag_data->count_stag == 0)
+						if (ishift == 0 && j == nmix && (stag_data.count_stag == 0 || (implicit && stag_data.count_stag == 1)))
 							print_punch(i, true);
 						if (i > 1)
 							Utilities::Rxn_copy(Rxn_solution_map, -2, i - 1);
 						saver();
-
-						/* maybe sorb a surface component... */
-						if (ishift == 0 && j == nmix && (stag_data->count_stag == 0
-							|| Utilities::Rxn_find(Rxn_solution_map, i + 1 + count_cells) == 0))
-						{
-							if (change_surf_count > 0)
-							{
-								for (k = 0; k < change_surf_count; k++)
-								{
-									if (change_surf[k].cell_no != i)
-										break;
-									reformat_surf(change_surf[k].comp_name,
-										change_surf[k].fraction,
-										change_surf[k].new_comp_name,
-										change_surf[k].new_Dw,
-										change_surf[k].cell_no);
-									change_surf[k].cell_no = -99;
-								}
-								change_surf_count = 0;
-							}
-						}
 					}
 
 					if (!dV_dcell)
 						Utilities::Rxn_copy(Rxn_solution_map, -2, count_cells);
 					/* Stagnant zone mixing after completion of each
 					diffusive/dispersive step ...  */
-					rate_sim_time_start =
-						(transport_step - 1) * timest + (j - 1) * stagkin_time;
+					rate_sim_time_start = ((double)transport_step - 1) * 
+						timest + ((double)j - 1) * stagkin_time;
 					rate_sim_time = rate_sim_time_start + stagkin_time;
 
-					if (stag_data->count_stag > 0)
+					if (stag_data.count_stag > 0)
 					{
 						if (ishift == 0 && j == nmix)
 							punch_boolean = TRUE;
@@ -583,9 +645,9 @@ transport(void)
 							mix_stag(i, stagkin_time, punch_boolean, step_fraction);
 						}
 					}
-					if (ishift == 0 && j == nmix && stag_data->count_stag > 0)
+					if (ishift == 0 && j == nmix && stag_data.count_stag > 0)
 					{
-						for (n = 1; n <= stag_data->count_stag; n++)
+						for (n = 1; n <= stag_data.count_stag; n++)
 						{
 							for (i = 1; i <= count_cells; i++)
 							{
@@ -606,10 +668,10 @@ transport(void)
 				sprintf(token, "Transport step %3d.", transport_step);
 				dup_print(token, FALSE);
 				if (b_c == 1)
-					rate_sim_time_start =
-					(transport_step - 1) * timest + (j - 1) * kin_time;
+					rate_sim_time_start = ((double)transport_step - 1) * 
+					timest + ((double)j - 1) * kin_time;
 				else
-					rate_sim_time_start = (transport_step - 1) * timest;
+					rate_sim_time_start = ((double)transport_step - 1) * timest;
 				rate_sim_time = rate_sim_time_start + kin_time;
 
 				/* halftime kinetics for resident water in first cell ... */
@@ -645,7 +707,7 @@ transport(void)
 						{
 							if ((Utilities::Rxn_find(Rxn_surface_map, i) != NULL) &&
 								((i == 0 && bcon_first == 3)
-								|| (i == count_cells + 1 && bcon_last == 3)))
+									|| (i == count_cells + 1 && bcon_last == 3)))
 							{
 								Rxn_surface_map.erase(i);
 							}
@@ -676,7 +738,7 @@ transport(void)
 				/*
 				* thermal diffusion when nmix = 0...
 				*/
-				if ((nmix == 0) && (heat_nmix > 0))
+				if (nmix == 0 && heat_nmix > 0 && !implicit)
 				{
 					heat_mix(heat_nmix);
 					/* equilibrate again ... */
@@ -685,7 +747,7 @@ transport(void)
 						cell_no = i;
 						set_and_run_wrapper(i, NOMIX, FALSE, i, 0.0);
 						if (multi_Dflag)
-							fill_spec(i);
+							fill_spec(i, i - 1);
 						saver();
 					}
 				}
@@ -695,58 +757,35 @@ transport(void)
 					if (i == first_c && count_cells > 1)
 						kin_time /= 2;
 					cell_no = i;
-					mixrun = 0;
 					if (multi_Dflag)
 						sprintf(token,
-						"Transport step %3d. MCDrun %3d. Cell %3d. (Max. iter %3d)",
-						transport_step, 0, i, max_iter);
+							"Transport step %3d. MCDrun %3d. Cell %3d. (Max. iter %3d)",
+							transport_step, 0, i, max_iter);
 					else
 						sprintf(token,
-						"Transport step %3d. Mixrun %3d. Cell %3d. (Max. iter %3d)",
-						transport_step, 0, i, max_iter);
+							"Transport step %3d. Mixrun %3d. Cell %3d. (Max. iter %3d)",
+							transport_step, 0, i, max_iter);
 					status(0, token);
 					run_reactions(i, kin_time, NOMIX, step_fraction);
 					if (multi_Dflag == TRUE)
-						fill_spec(i);
-					if (iterations > max_iter)
-						max_iter = iterations;
-					if (nmix == 0 && stag_data->count_stag == 0)
+						fill_spec(i, i - 1);
+					if (overall_iterations > max_iter)
+						max_iter = overall_iterations;
+					if (nmix == 0 && stag_data.count_stag == 0)
 						print_punch(i, true);
 					if (i == first_c && count_cells > 1)
 						kin_time = kin_time_save;
 					saver();
 
-					/* maybe sorb a surface component... */
-					if (nmix == 0 && (stag_data->count_stag == 0 ||
-						(Utilities::Rxn_find(Rxn_solution_map, i + 1 + count_cells) == 0)))
-					{
-						if (change_surf_count > 0)
-						{
-							for (k = 0; k < change_surf_count; k++)
-							{
-								if (change_surf[k].cell_no != i)
-									break;
-								reformat_surf(change_surf[k].comp_name,
-									change_surf[k].fraction,
-									change_surf[k].new_comp_name,
-									change_surf[k].new_Dw,
-									change_surf[k].cell_no);
-								change_surf[k].cell_no = -99;
-							}
-							change_surf_count = 0;
-						}
-					}
-
-					/* If nmix is zero, stagnant zone mixing after
-					advective step ... */
-					if ((nmix == 0) && (stag_data->count_stag > 0))
+					/* If nmix is zero, stagnant zone mixing after advective step ... */
+					if ((nmix == 0) && (stag_data.count_stag > 0))
 					{
 						mix_stag(i, stagkin_time, TRUE, step_fraction);
 					}
 				}
-				if (nmix == 0 && stag_data->count_stag > 0)
+				if (nmix == 0 && stag_data.count_stag > 0)
 				{
-					for (n = 1; n <= stag_data->count_stag; n++)
+					for (n = 1; n <= stag_data.count_stag; n++)
 					{
 						for (i = 1; i <= count_cells; i++)
 						{
@@ -763,8 +802,9 @@ transport(void)
 			*/
 			if (b_c != 1)
 				j = 1;
-			for (j = j; j <= nmix; j++)
+			for (; j <= nmix; j++) // loop on j
 			{
+				mixrun = j;
 				if (multi_Dflag && j == nmix && (transport_step % print_modulus == 0))
 				{
 					sprintf(token,
@@ -778,13 +818,13 @@ transport(void)
 						transport_step, j);
 					dup_print(token, FALSE);
 				}
-				rate_sim_time_start =
-					(transport_step - 1) * timest + (j - 1) * kin_time;
+				rate_sim_time_start = ((double)transport_step - 1) * 
+					timest + ((double)j - 1) * kin_time;
 				if (ishift != 0)
 					rate_sim_time_start += kin_time;
 				rate_sim_time = rate_sim_time_start + kin_time;
 
-				if (heat_nmix > 0)
+				if (heat_nmix > 0 && !implicit)
 				{
 					heat_mix(heat_nmix);
 					/* equilibrate again ... */
@@ -793,7 +833,7 @@ transport(void)
 						cell_no = i;
 						set_and_run_wrapper(i, NOMIX, FALSE, i, 0.0);
 						if (multi_Dflag)
-							fill_spec(i);
+							fill_spec(i, i - 1);
 						saver();
 					}
 				}
@@ -802,82 +842,75 @@ transport(void)
 					if (disp_surf(stagkin_time) == ERROR)
 						error_msg("Error in surface transport, stopping.", STOP);
 				}
-
-				if (multi_Dflag == TRUE)
+				if (implicit)
+					diffuse_implicit(stagkin_time, stag_data.count_stag);
+				else if (multi_Dflag)
 					multi_D(stagkin_time, 1, FALSE);
 
 				/* for each cell in column */
 				for (i = 0; i <= count_cells + 1; i++)
 				{
-					if (!dV_dcell && (i == 0 || i == count_cells + 1))
+					if (!dV_dcell && (i == 0 || i == count_cells + 1) && !implicit)
+					{
+						if (j == nmix && stag_data.count_stag == 0 &&
+							(cell_data[0].print || cell_data[0].punch ||
+								cell_data[count_cells + 1].print || cell_data[count_cells + 1].punch))
+							print_punch(i, false);
 						continue;
-					if (iterations > max_iter)
-						max_iter = iterations;
+					}
+					if (overall_iterations > max_iter)
+						max_iter = overall_iterations;
 					cell_no = i;
-					mixrun = j;
 					if (multi_Dflag)
 						sprintf(token,
-						"Transport step %3d. MCDrun %3d. Cell %3d. (Max. iter %3d)",
-						transport_step, j, i, max_iter);
+							"Transport step %3d. MCDrun %3d. Cell %3d. (Max. iter %3d)",
+							transport_step, j, i, max_iter);
 					else
 						sprintf(token,
-						"Transport step %3d. Mixrun %3d. Cell %3d. (Max. iter %3d)",
-						transport_step, j, i, max_iter);
+							"Transport step %3d. Mixrun %3d. Cell %3d. (Max. iter %3d)",
+							transport_step, j, i, max_iter);
 					status(0, token);
 
 					if (i == 0 || i == count_cells + 1)
-						run_reactions(i, kin_time, NOMIX, step_fraction);
+					{
+						if (dV_dcell)
+							run_reactions(i, kin_time, MIX_BS, step_fraction); // nsaver = i
+						else
+							run_reactions(i, kin_time, NOMIX, step_fraction); // nsaver = i
+					}
 					else
+					{
 						run_reactions(i, kin_time, DISP, step_fraction);
+					}
 					if (multi_Dflag == TRUE)
-						fill_spec(i);
-					if (j == nmix && stag_data->count_stag == 0)
+						fill_spec(i, 0);
+					if (j == nmix && (stag_data.count_stag == 0 || (implicit && stag_data.count_stag == 1)))
 						print_punch(i, true);
 					if (i > 1)
 						Utilities::Rxn_copy(Rxn_solution_map, -2, i - 1);
 					saver();
-
-					/* maybe sorb a surface component... */
-					if ((j == nmix) && ((stag_data->count_stag == 0)
-						|| (Utilities::Rxn_find(Rxn_solution_map, i + 1 + count_cells) == 0)))
-					{
-						if (change_surf_count > 0)
-						{
-							for (k = 0; k < change_surf_count; k++)
-							{
-								if (change_surf[k].cell_no != i)
-									break;
-								reformat_surf(change_surf[k].comp_name,
-									change_surf[k].fraction,
-									change_surf[k].new_comp_name,
-									change_surf[k].new_Dw,
-									change_surf[k].cell_no);
-								change_surf[k].cell_no = -99;
-							}
-							change_surf_count = 0;
-						}
-					}
 				}
 				if (!dV_dcell)
 					Utilities::Rxn_copy(Rxn_solution_map, -2, count_cells);
-				/* Stagnant zone mixing after completion of each
-				diffusive/dispersive step ... */
-				rate_sim_time_start =
-					(transport_step - 1) * timest + (j - 1) * stagkin_time;
+				/* Stagnant zone mixing after completion of each diffusive/dispersive step ... */
+				rate_sim_time_start = ((double)transport_step - 1) * 
+					timest + ((double)j - 1) * stagkin_time;
 				rate_sim_time = rate_sim_time_start + stagkin_time;
 
-				if (stag_data->count_stag > 0)
+				if (stag_data.count_stag > 0)
 				{
 					if (j == nmix)
 						punch_boolean = TRUE;
 					else
 						punch_boolean = FALSE;
 					for (i = 0; i <= count_cells + 1; i++) // allow for stagnant cell mixing with boundary cells
+					{
 						mix_stag(i, stagkin_time, punch_boolean, step_fraction);
+					}
 				}
-				if (j == nmix && stag_data->count_stag > 0)
+				if (j == nmix && ((stag_data.count_stag > 0/* && !implicit) || (implicit && stag_data.count_stag == 1*/)))
 				{
-					for (n = 1; n <= stag_data->count_stag; n++)
+					for (n = 1; n <= stag_data.count_stag; n++)
 					{
 						for (i = 1; i <= count_cells; i++)
 						{
@@ -895,21 +928,48 @@ transport(void)
 		}
 		screen_msg("\n");
 
+		if (implicit && neg_moles.size())
+		{
+			std::map<int, std::map<std::string, double> > ::iterator it1;
+			std::map<std::string, double> ::iterator it2;
+			for (i = 0; i <= all_cells; i++)
+			{
+				if ((it1 = neg_moles.find(i)) != neg_moles.end() && (els = it1->second).size())
+				{
+					for (it2 = els.begin(); it2 != els.end(); it2++)
+					{
+						for (int i1 = 0; i1 < count_moles_added; i1++)
+						{
+							if (moles_added[i1].name && !strcmp(moles_added[i1].name, it2->first.c_str()))
+							{
+								moles_added[i1].moles -= it2->second;
+								break;
+							}
+							else if (!moles_added[i1].moles)
+							{
+								moles_added[i1].name = string_duplicate(it2->first.c_str());
+								moles_added[i1].moles -= it2->second;
+								break;
+							}
+						}
+					}
+				}
+			}
+		}
+
 		if (multi_Dflag && moles_added[0].moles > 0)
 		{
 			sprintf(token,
 				"\nFor balancing negative concentrations in MCD, added in total to the system:");
-			if (phrq_io)
-				phrq_io->warning_msg(token);
-			for (i = 0; i < count_elements; i++)
+			warning_msg(token);
+			for (i = 0; i < count_moles_added; i++)
 			{
 				if (!moles_added[i].moles)
 					break;
 				sprintf(token,
 					"\t %.4e moles %s.",
 					(double)moles_added[i].moles, moles_added[i].name);
-				if (phrq_io)
-					phrq_io->warning_msg(token);
+				warning_msg(token);
 			}
 		}
 	}
@@ -934,7 +994,7 @@ transport_cleanup(void)
 	* free mix structures
 	*/
 	Dispersion_mix_map.clear();
-	if ((stag_data->exch_f > 0) && (stag_data->count_stag == 1))
+	if ((stag_data.exch_f > 0) && (stag_data.count_stag == 1))
 	{
 		Rxn_mix_map.clear();
 	}
@@ -949,23 +1009,59 @@ transport_cleanup(void)
 	{
 		for (i = 0; i < all_cells; i++)
 		{
-			sol_D[i].spec = (struct spec *) free_check_null(sol_D[i].spec);
+			sol_D[i].spec = (class spec *) free_check_null(sol_D[i].spec);
 		}
-		sol_D = (struct sol_D *) free_check_null(sol_D);
+		sol_D = (class sol_D *) free_check_null(sol_D);
 		for (int i = 0; i < all_cells; i++)
 		{
 			ct[i].v_m = (struct V_M *) free_check_null(ct[i].v_m);
 			ct[i].v_m_il = (struct V_M *) free_check_null(ct[i].v_m_il);
-			ct[i].J_ij = (struct J_ij *) free_check_null(ct[i].J_ij);
-			ct[i].J_ij_il = (struct J_ij *) free_check_null(ct[i].J_ij_il);
+			ct[i].J_ij = (class J_ij *) free_check_null(ct[i].J_ij);
+			ct[i].J_ij_il = (class J_ij *) free_check_null(ct[i].J_ij_il);
+			ct[i].m_s = (class M_S *) free_check_null(ct[i].m_s);
 		}
 		ct = (struct CT *) free_check_null(ct);
-		for (int i = 0; i < count_elements; i++)
+		for (int i = 0; i < count_moles_added; i++)
 		{
 			moles_added[i].name = (char *)free_check_null(moles_added[i].name);
 		}
 		moles_added = (struct MOLES_ADDED *) free_check_null(moles_added);
 	}
+	if (implicit)
+	{
+		int l_stag = (stag_data.count_stag < 2 ? stag_data.count_stag : 0);
+		Ct2 = (LDBLE *)free_check_null(Ct2);
+		l_tk_x2 = (LDBLE *)free_check_null(l_tk_x2);
+		if (A)
+		{
+			for (i = 0; i < count_cells + 2 + l_stag * count_cells; i++)
+			{
+				A[i] = (LDBLE *)free_check_null(A[i]);
+				LU[i] = (LDBLE *)free_check_null(LU[i]);
+			}
+		}
+		if (mixf)
+		{
+			for (i = 0; i < count_cells + 2; i++)
+			{
+				mixf[i] = (LDBLE *)free_check_null(mixf[i]);
+				if (l_stag)
+					mixf_stag[i] = (LDBLE *)free_check_null(mixf_stag[i]);
+				if (!dV_dcell && !fix_current)
+				{
+					cell_data[i].potV = 0.0;
+					use.Set_solution_ptr(Utilities::Rxn_find(Rxn_solution_map, i));
+					use.Get_solution_ptr()->Set_potV(0);
+				}
+			}
+		}
+		A = (LDBLE **)free_check_null(A);
+		LU = (LDBLE **)free_check_null(LU);
+		mixf = (LDBLE **)free_check_null(mixf);
+		mixf_stag = (LDBLE **)free_check_null(mixf_stag);
+		dif_spec_names.clear();
+		mixf_comp_size = 0;
+	}
 	current_cells = (struct CURRENT_CELLS *) free_check_null(current_cells);
 }
 /* ---------------------------------------------------------------------- */
@@ -981,6 +1077,12 @@ print_punch(int i, boolean active)
 	if (!active)
 		run_reactions(i, 0, NOMIX, 0);
 	cell_no = i;
+	if (dV_dcell || fix_current)
+	{
+		use.Set_n_solution_user(i);
+		use.Get_solution_ptr()->Set_potV(cell_data[i].potV);
+		potV_x = cell_data[i].potV;
+	}
 	use.Set_kinetics_ptr(Utilities::Rxn_find(Rxn_kinetics_map, i));
 	if (use.Get_kinetics_ptr() != NULL)
 	{
@@ -991,6 +1093,25 @@ print_punch(int i, boolean active)
 		punch_all();
 	if (cell_data[i].print && (transport_step % print_modulus == 0))
 		print_all();
+
+	/* maybe sorb a surface component... */
+	if (change_surf_count > 0)
+	{
+		for (int k = 0; k < change_surf_count; k++)
+		{
+			if (change_surf[k].cell_no != i)
+				break;
+			reformat_surf(change_surf[k].comp_name,
+				change_surf[k].fraction,
+				change_surf[k].new_comp_name,
+				change_surf[k].new_Dw,
+				change_surf[k].cell_no);
+			change_surf[k].cell_no = -99;
+		}
+		change_surf_count = 0;
+		save.n_surface_user = save.n_solution_user;
+		save.n_surface_user_end = save.n_solution_user_end;
+	}
 }
 
 /* ---------------------------------------------------------------------- */
@@ -1102,15 +1223,36 @@ init_mix(void)
 		if (maxmix == 0)
 		{
 			l_nmix = 0;
-			if (mcd_substeps > 1 && stag_data->count_stag > 0)
+			if (mcd_substeps > 1 && stag_data.count_stag > 0)
 				l_nmix = (int) ceil(mcd_substeps);
 		}
+		else if (implicit)
+		{
+			l_nmix = 1;
+			if (maxmix > max_mixf)
+				l_nmix = 1 + (int)floor(maxmix / max_mixf);
+			if (ishift != 0 && (bcon_first == 1 || bcon_last == 1))
+			{
+				if (l_nmix < 2)
+					l_nmix = 2;
+			}
+			if (mcd_substeps > 1)
+				l_nmix = (int)ceil(l_nmix * mcd_substeps);
+		}
 		else
 		{
+			if (2.25 * maxmix + 1.0 > (double)INT_MAX)
+			{
+				m = (LDBLE *)free_check_null(m);
+				m1 = (LDBLE *)free_check_null(m1);
+				char token[MAX_LENGTH];
+				sprintf(token, "Calculated number of mixes %g, is beyond program limit,\nERROR: please set implicit true, or decrease time_step, or increase cell-lengths.", 2.25 * maxmix);
+				error_msg(token, STOP);
+			}
 			if (bcon_first == 1 || bcon_last == 1)
-				l_nmix = 1 + (int) floor(2.25 * maxmix);
+				l_nmix = 1 + (int)floor(2.25 * maxmix);
 			else
-				l_nmix = 1 + (int) floor(1.5 * maxmix);
+				l_nmix = 1 + (int)floor(1.5 * maxmix);
 
 			if (ishift != 0 && (bcon_first == 1 || bcon_last == 1))
 			{
@@ -1118,24 +1260,24 @@ init_mix(void)
 					l_nmix = 2;
 			}
 			if (mcd_substeps > 1)
-				l_nmix = (int) ceil(l_nmix * mcd_substeps);
+				l_nmix = (int)ceil(l_nmix * mcd_substeps);
+		}
 
-			for (i = 1; i <= count_cells; i++)
-			{
-				m[i] /= l_nmix;
-				m1[i] /= l_nmix;
-				/*
-				* Fill mix structure
-				*/
-				cxxMix temp_mix;
-				temp_mix.Set_n_user(i);
-				temp_mix.Set_n_user_end(i);
+		for (i = 1; i <= count_cells; i++)
+		{
+			m[i] /= l_nmix;
+			m1[i] /= l_nmix;
+			/*
+			* Fill mix structure
+			*/
+			cxxMix temp_mix;
+			temp_mix.Set_n_user(i);
+			temp_mix.Set_n_user_end(i);
 
-				temp_mix.Add(i - 1, m[i]);
-				temp_mix.Add(i + 1, m1[i]);
-				temp_mix.Add(i, 1.0 - m[i] - m1[i]);
-				Dispersion_mix_map[i] = temp_mix;
-			}
+			temp_mix.Add(i - 1, m[i]);
+			temp_mix.Add(i + 1, m1[i]);
+			temp_mix.Add(i, 1.0 - m[i] - m1[i]);
+			Dispersion_mix_map[i] = temp_mix;
 		}
 		m = (LDBLE *)free_check_null(m);
 		m1 = (LDBLE *)free_check_null(m1);
@@ -1220,6 +1362,14 @@ init_mix(void)
 			l_nmix = 0;
 		else
 		{
+			if (1.5 * maxmix > (double)INT_MAX)
+			{
+				m = (LDBLE *)free_check_null(m);
+				m1 = (LDBLE *)free_check_null(m1);
+				char token[MAX_LENGTH];
+				sprintf(token, "Calculated number of mixes %g, is beyond program limit,\nERROR: please set implicit true, or decrease time_step, or increase cell-lengths.", 1.5 * maxmix);
+				error_msg(token, STOP);
+			}
 			l_nmix = 1 + (int) floor(1.5 * maxmix);
 
 			if ((ishift != 0) && ((bcon_first == 1) || (bcon_last == 1)))
@@ -1255,7 +1405,7 @@ int Phreeqc::
 mix_stag(int i, LDBLE kin_time, int l_punch, LDBLE step_fraction)
 /* ---------------------------------------------------------------------- */
 {
-	int j, n, k;
+	int n, k;
 	LDBLE t_imm;
 	cxxSolution *ptr_imm, *ptr_m;
 	k = -1000; // compiler says k may be undefined
@@ -1264,7 +1414,7 @@ mix_stag(int i, LDBLE kin_time, int l_punch, LDBLE step_fraction)
 	/*
 	* Kinetics in transport cell is done while transporting
 	*/
-	for (n = 1; n <= stag_data->count_stag; n++)
+	for (n = 1; n <= stag_data.count_stag; n++)
 	{
 		if (i == 0 || i == count_cells + 1)
 		{
@@ -1276,7 +1426,7 @@ mix_stag(int i, LDBLE kin_time, int l_punch, LDBLE step_fraction)
 				for (std::map < int, LDBLE >::const_iterator it = use.Get_mix_ptr()->Get_mixComps().begin();
 					it != use.Get_mix_ptr()->Get_mixComps().end(); it++)
 				{
-					if (it->first > i && it->first < all_cells)
+					if (it->first > i && it->first < all_cells && it->first != count_cells + 1)
 					{
 						k = it->first;
 						ptr_imm = Utilities::Rxn_find(Rxn_solution_map, k);
@@ -1295,7 +1445,7 @@ mix_stag(int i, LDBLE kin_time, int l_punch, LDBLE step_fraction)
 		{
 			if (n == 1)
 			{
-				if (heat_nmix > 0)
+				if (heat_nmix > 0 && (!implicit || (implicit && stag_data.count_stag > 1)))
 				{
 					ptr_m = Utilities::Rxn_find(Rxn_solution_map, i);
 					t_imm =
@@ -1307,12 +1457,12 @@ mix_stag(int i, LDBLE kin_time, int l_punch, LDBLE step_fraction)
 					cell_no = i;
 					set_and_run_wrapper(i, NOMIX, FALSE, i, 0.0);
 					if (multi_Dflag == TRUE)
-						fill_spec(cell_no);
+						fill_spec(cell_no, 0);
 					saver();
 					cell_no = k;
 					set_and_run_wrapper(k, NOMIX, FALSE, k, 0.0);
 					if (multi_Dflag == TRUE)
-						fill_spec(cell_no);
+						fill_spec(cell_no, i);
 					saver();
 				}
 				/*
@@ -1325,71 +1475,43 @@ mix_stag(int i, LDBLE kin_time, int l_punch, LDBLE step_fraction)
 						error_msg("Error in surface transport, stopping.",
 						STOP);
 				}
-				if (multi_Dflag == TRUE)
-					multi_D(1.0, i, TRUE);
-				set_and_run_wrapper(i, STAG, FALSE, -2, 0.0);
-				if (multi_Dflag == TRUE)
-					fill_spec(cell_no);
-				saver(); // save solution i in -2, original can be used in other stagnant mixes
-				if (l_punch)
-					print_punch(i, true);
-
-				/* maybe sorb a surface component... */
-				if (l_punch && change_surf_count)
+				if (!implicit || (implicit && stag_data.count_stag > 1))
 				{
-					for (j = 0; j < change_surf_count; j++)
-					{
-						if (change_surf[j].cell_no != i)
-							break;
-						reformat_surf(change_surf[j].comp_name,
-							change_surf[j].fraction,
-							change_surf[j].new_comp_name,
-							change_surf[j].new_Dw,
-							change_surf[j].cell_no);
-						change_surf[j].cell_no = -99;
-					}
-					change_surf_count = 0;
+					if (multi_Dflag == TRUE)
+						multi_D(1.0, i, 2);
+					set_and_run_wrapper(i, STAG, FALSE, -2, 0.0);
+					if (multi_Dflag == TRUE)
+						fill_spec(cell_no, 0);
+					if (l_punch)
+						print_punch(i, true);
+					saver(); // save solution i in -2, original can be used in other stagnant mixes
 				}
 			}
 
 			cell_no = k;
-			run_reactions(k, kin_time, STAG, step_fraction);
+			if (implicit)
+				run_reactions(k, kin_time, NOMIX, step_fraction);
+			else
+				run_reactions(k, kin_time, STAG, step_fraction);
 			if (multi_Dflag == TRUE)
-				fill_spec(cell_no);
+				fill_spec(cell_no, i);
 			saver(); // save solution k in -2 - k, original k can be used in other stagnant mixes
 
-			/* maybe sorb a surface component... */
-			if (l_punch && change_surf_count)
-			{
-				for (j = 0; j < change_surf_count; j++)
-				{
-					if (change_surf[j].cell_no != k)
-						break;
-					reformat_surf(change_surf[j].comp_name,
-						change_surf[j].fraction,
-						change_surf[j].new_comp_name,
-						change_surf[j].new_Dw,
-						change_surf[j].cell_no);
-					change_surf[j].cell_no = -99;
-				}
-				change_surf_count = 0;
-			}
-
 			done_mixing = true;
 		}
-		else if (n == 1 && l_punch)
+		else if (n == 1 && l_punch && !implicit)
 			print_punch(i, false);
 	}
 
 	if (done_mixing) // after all mixing is done, the temporal solution becomes the original for the next timestep
 	{
-		for (n = 1; n <= stag_data->count_stag; n++)
+		for (n = 1; n <= stag_data.count_stag; n++)
 		{
 			k = i + 1 + n * count_cells;
 			if (Utilities::Rxn_find(Rxn_solution_map, k) != 0)
 			{
 				Utilities::Rxn_copy(Rxn_solution_map, -2 - k, k);
-				if (n == 1)
+				if (n == 1 && !implicit)
 					Utilities::Rxn_copy(Rxn_solution_map, -2, i);
 			}
 		}
@@ -1402,19 +1524,23 @@ int Phreeqc::
 init_heat_mix(int l_nmix)
 /* ---------------------------------------------------------------------- */
 {
-	LDBLE lav, mixf, maxmix, corr_disp;
+	LDBLE lav, mixf, maxmix, corr_disp, l_diffc;
 	int i, k, n;
 	int l_heat_nmix;
 	LDBLE t0;
 	/*
 	* Check for need to model thermal diffusion...
 	*/
-	if (heat_diffc <= diffc)
+	if (heat_diffc <= diffc && !implicit)
 		return (0);
 	if (count_cells < 2)
 		return (0);
 
 	l_heat_nmix = 0;
+	if (implicit)
+		l_diffc = heat_diffc;
+	else
+		l_diffc = heat_diffc - diffc_tr;
 	t0 = Utilities::Rxn_find(Rxn_solution_map, 0)->Get_tc();
 	for (i = 1; i <= count_cells; i++)
 	{
@@ -1428,7 +1554,7 @@ init_heat_mix(int l_nmix)
 	{
 		if (fabs(Utilities::Rxn_find(Rxn_solution_map, count_cells + 1)->Get_tc() - t0) > 1.0)
 			l_heat_nmix = 1;
-		for (n = 1; n <= stag_data->count_stag; n++)
+		for (n = 1; n <= stag_data.count_stag; n++)
 		{
 			for (i = 1; i < count_cells; i++)
 			{
@@ -1466,20 +1592,17 @@ init_heat_mix(int l_nmix)
 	corr_disp = 1.;
 	if (correct_disp == TRUE && ishift != 0)
 	{
+		mixf = (l_nmix > 1 ? l_nmix : 1);
 		if (bcon_first == 3)
-			corr_disp += 1. / count_cells;
+			corr_disp += 1. / count_cells / mixf;
 		if (bcon_last == 3)
-			corr_disp += 1. / count_cells;
+			corr_disp += 1. / count_cells / mixf;
 	}
-	if (l_nmix > 0)
-		corr_disp /= l_nmix;
 	maxmix = 0.0;
 	for (i = 1; i < count_cells; i++)
 	{
 		lav = (cell_data[i + 1].length + cell_data[i].length) / 2;
-		mixf =
-			(heat_diffc -
-			diffc_tr) * timest * corr_disp / tempr / (lav * lav);
+		mixf = (l_diffc) * timest * corr_disp / tempr / (lav * lav);
 		if (mixf > maxmix)
 			maxmix = mixf;
 		heat_mix_array[i + 1] = mixf;	/* m[i] has mixf with lower cell */
@@ -1490,9 +1613,7 @@ init_heat_mix(int l_nmix)
 	if (bcon_first == 1)
 	{
 		lav = cell_data[1].length;
-		mixf =
-			(heat_diffc -
-			diffc_tr) * timest * corr_disp / tempr / (lav * lav);
+		mixf = (l_diffc) * timest * corr_disp / tempr / (lav * lav);
 		if (2 * mixf > maxmix)
 			maxmix = 2 * mixf;
 		heat_mix_array[1] = 2 * mixf;
@@ -1503,9 +1624,7 @@ init_heat_mix(int l_nmix)
 	if (bcon_last == 1)
 	{
 		lav = cell_data[count_cells].length;
-		mixf =
-			(heat_diffc -
-			diffc_tr) * timest * corr_disp / tempr / (lav * lav);
+		mixf = (l_diffc) * timest * corr_disp / tempr / (lav * lav);
 		if (2 * mixf > maxmix)
 			maxmix = 2 * mixf;
 		heat_mix_array[count_cells + 1] = 2 * mixf;
@@ -1519,9 +1638,24 @@ init_heat_mix(int l_nmix)
 		l_heat_nmix = 0;
 	else
 	{
-		l_heat_nmix = 1 + (int) floor(3.0 * maxmix);
-		for (i = 1; i <= count_cells + 1; i++)
-			heat_mix_array[i] /= l_heat_nmix;
+		if (implicit)
+		{
+			LDBLE viscos_f;
+			l_heat_nmix = l_nmix;
+			for (i = 1; i <= count_cells + 1; i++)
+			{
+				heat_mix_array[i - 1] = heat_mix_array[i] / l_heat_nmix;	/* for implicit, m[i] has mixf with higher cell */
+				viscos_f = sol_D[i - 1].viscos_f * exp(heat_diffc / sol_D[i - 1].tk_x - heat_diffc / 298.15);
+				viscos_f += sol_D[i].viscos_f * exp(heat_diffc / sol_D[i].tk_x - heat_diffc / 298.15);
+				heat_mix_array[i - 1] *= (viscos_f / 2);
+			}
+		}
+		else
+		{
+			l_heat_nmix = 1 + (int)floor(3.0 * maxmix);
+			for (i = 1; i <= count_cells + 1; i++)
+				heat_mix_array[i] /= l_heat_nmix;
+		}
 	}
 
 	return (l_heat_nmix);
@@ -1544,9 +1678,8 @@ heat_mix(int l_heat_nmix)
 	{
 		for (j = 1; j <= count_cells; j++)
 			temp2[j] =
-			heat_mix_array[j] * temp1[j - 1] + heat_mix_array[j + 1] *
-			temp1[j + 1] + (1 - heat_mix_array[j] -
-			heat_mix_array[j + 1]) * temp1[j];
+			heat_mix_array[j] * temp1[j - 1] + heat_mix_array[j + 1] * temp1[j + 1] + 
+				(1 - heat_mix_array[j] - heat_mix_array[j + 1]) * temp1[j];
 		for (j = 1; j <= count_cells; j++)
 			temp1[j] = temp2[j];
 	}
@@ -1566,7 +1699,8 @@ set_initial_moles(int i)
 /* ---------------------------------------------------------------------- */
 {
 	cxxKinetics *kinetics_ptr;
-	char token[MAX_LENGTH], token1[MAX_LENGTH], *ptr;
+	char token[MAX_LENGTH];
+	const char* cptr;
 	int j, k, l;
 	/*
 	*   Pure phase assemblage
@@ -1651,12 +1785,15 @@ set_initial_moles(int i)
 		count_elts = 0;
 		paren_count = 0;
 		strcpy(token, "X");
-		ptr = token;
-		get_elts_in_species(&ptr, 2e-10);
-		ptr = token;
+		cptr = token;
+		get_elts_in_species(&cptr, 2e-10);
+		cptr = token;
 		LDBLE z;
-		get_token(&ptr, token1, &z, &l);
-		comp.Set_formula(token1);
+		{
+			std::string token1;
+			get_token(&cptr, token1, &z, &l);
+			comp.Set_formula(token1.c_str());
+		}
 		comp.Set_formula_z(z);
 		comp.Set_totals(elt_list_NameDouble());
 		comp.Set_charge_balance(0.0);
@@ -1672,46 +1809,59 @@ set_initial_moles(int i)
 
 /* ---------------------------------------------------------------------- */
 int Phreeqc::
-fill_spec(int l_cell_no)
+fill_spec(int l_cell_no, int ref_cell)
 /* ---------------------------------------------------------------------- */
 {
 	/* copy species activities into sol_D.spec... */
 
-	int i, i2, count_spec, count_exch_spec;
+	int i, i1, i2, i3, count_spec, count_exch_spec, size_xt;
 	char token[MAX_LENGTH];
 	const char * name;
-	struct species *s_ptr, *s_ptr2;
-	struct master *master_ptr;
+	class species *s_ptr, *s_ptr2;
+	class master *master_ptr;
 	LDBLE dum, dum2;
 	LDBLE lm;
 	LDBLE por, por_il, viscos_f, viscos_il_f, viscos;
 	bool x_max_done = false;
+	std::set <std::string> loc_spec_names;
 
 	s_ptr2 = NULL;
 
-	sol_D[l_cell_no].spec =
-		(struct spec *) free_check_null(sol_D[l_cell_no].spec);
-	sol_D[l_cell_no].spec =
-		(struct spec *) PHRQ_malloc((size_t) count_species_list *
-		sizeof(struct spec));
+	// for implicit
+	std::set <std::string> ::iterator it;
+	std::pair <std::set<std::string> ::iterator, bool> name_ret;
+	if (implicit && !l_cell_no)
+		dif_spec_names.clear();
+	size_xt = 5;
+
+	//sol_D[l_cell_no].spec = (class spec *) free_check_null(sol_D[l_cell_no].spec);
+	if (sol_D[l_cell_no].spec == NULL)
+	{
+		sol_D[l_cell_no].spec = (class spec *) PHRQ_malloc((species_list.size() + (size_t)size_xt) * sizeof(class spec));
+		sol_D[l_cell_no].spec_size = (int)species_list.size() + size_xt;
+	}
+	else if ((int)species_list.size() + size_xt > sol_D[l_cell_no].spec_size)
+	{
+		sol_D[l_cell_no].spec = (class spec *) PHRQ_realloc(sol_D[l_cell_no].spec, (species_list.size() + (size_t)size_xt) * sizeof(class spec));
+		sol_D[l_cell_no].spec_size = (int)species_list.size() + size_xt;
+	}
 	if (sol_D[l_cell_no].spec == NULL)
 		malloc_error();
-	sol_D[l_cell_no].spec_size = count_species_list;
+
+	for (i = 0; i < sol_D[l_cell_no].spec_size; i++)
 	{
-		for (int i = 0; i < count_species_list; i++)
-		{
-			sol_D[l_cell_no].spec[i].name = NULL;
-			sol_D[l_cell_no].spec[i].aq_name = NULL;
-			sol_D[l_cell_no].spec[i].type = -1;
-			sol_D[l_cell_no].spec[i].a = 0.0;
-			sol_D[l_cell_no].spec[i].lm = 0.0;
-			sol_D[l_cell_no].spec[i].lg = 0.0;
-			sol_D[l_cell_no].spec[i].c = 0.0;
-			sol_D[l_cell_no].spec[i].z = 0.0;
-			sol_D[l_cell_no].spec[i].Dwt = 0.0;
-			sol_D[l_cell_no].spec[i].dw_t = 0.0;
-			sol_D[l_cell_no].spec[i].erm_ddl = 0.0;
-		}
+		sol_D[l_cell_no].spec[i].name = NULL;
+		sol_D[l_cell_no].spec[i].aq_name = NULL;
+		sol_D[l_cell_no].spec[i].type = -1;
+		sol_D[l_cell_no].spec[i].a = 0.0;
+		sol_D[l_cell_no].spec[i].lm = min_dif_LM;
+		sol_D[l_cell_no].spec[i].lg = -0.04;
+		sol_D[l_cell_no].spec[i].c = 0.0;
+		sol_D[l_cell_no].spec[i].z = 0.0;
+		sol_D[l_cell_no].spec[i].Dwt = 0.0;
+		sol_D[l_cell_no].spec[i].dw_t = 0.0;
+		sol_D[l_cell_no].spec[i].erm_ddl = 0.0;
+		sol_D[l_cell_no].count_exch_spec = sol_D[l_cell_no].count_spec = 0;
 	}
 
 	sol_D[l_cell_no].tk_x = tk_x;
@@ -1753,29 +1903,33 @@ fill_spec(int l_cell_no)
 	/*
 	* sort species by name...
 	*/
-	if (count_species_list > 0)
-		qsort(&species_list[0], (size_t) count_species_list,
-		(size_t) sizeof(struct species_list), sort_species_name);
+	if (species_list.size() > 1)
+	{
+		qsort(&species_list[0], species_list.size(),
+			sizeof(class species_list), sort_species_name);
+	}
 
-	for (i = 0; i < count_species_list; i++)
+	for (i = 0; i < (int)species_list.size(); i++)
 	{
 		/*
 		*   copy species data
 		*/
 		s_ptr = species_list[i].s;
-
-		if (s_ptr->type == EX && !interlayer_Dflag)
+		if (s_ptr->type > HPLUS && 
+			!(s_ptr->type == EX && interlayer_Dflag))
 			continue;
-		if (s_ptr->type == SURF)
-			continue;
-		if (i > 0 && strcmp(s_ptr->name, species_list[i - 1].s->name) == 0)
-			continue;
-		if (s_ptr == s_h2o)
+		//if (s_ptr->type == EX && !interlayer_Dflag)
+		//	continue;
+		//if (s_ptr->type == SURF)
+		//	continue;
+		if (i > 0 && strcmp(s_ptr->name, species_list[(size_t)i - 1].s->name) == 0)
 			continue;
+		//if (s_ptr == s_h2o)
+		//	continue;
 
 		if (s_ptr->type == EX)
 		{
-			if (s_ptr->moles > 1e-30)
+			if (s_ptr->lm > min_dif_LM)
 			{
 				/* find exchanger's name, use only master exchanger 'X' */
 				if (species_list[i].master_s->secondary != NULL)
@@ -1820,9 +1974,9 @@ fill_spec(int l_cell_no)
 				}
 
 				/* find the aqueous species in the exchange reaction... */
-				for (i2 = 0; (s_ptr->rxn->token[i2].s != NULL); i2++)
+				for (i2 = 0; (s_ptr->rxn.token[i2].s != NULL); i2++)
 				{
-					if ((s_ptr2 = s_ptr->rxn->token[i2].s)->type == AQ)
+					if ((s_ptr2 = s_ptr->rxn.token[i2].s)->type == AQ)
 						break;
 				}
 				/* copy its name and Dw and charge... */
@@ -1830,8 +1984,7 @@ fill_spec(int l_cell_no)
 				//string_hsave(s_ptr2->name);
 				sol_D[l_cell_no].spec[count_spec].z = s_ptr2->z;
 				if (s_ptr2->dw == 0)
-					sol_D[l_cell_no].spec[count_spec].Dwt =
-					default_Dw * viscos_il_f;
+					sol_D[l_cell_no].spec[count_spec].Dwt = default_Dw * viscos_il_f;
 				else
 				{
 					if (s_ptr2->dw_t)
@@ -1843,6 +1996,12 @@ fill_spec(int l_cell_no)
 					else
 						sol_D[l_cell_no].spec[count_spec].Dwt = s_ptr2->dw * viscos_il_f;
 				}
+
+				//if (implicit) // && name_ret.second && (l_cell_no > 1 || (l_cell_no == 1 && bcon_first != 2)))
+				//{
+				//	// name_ret = dif_spec_names.insert(s_ptr->name); // but not in implicit now...
+				//	// must fill in the spec in previous cells, order the names, see below for aqueous species...
+				//}
 				count_exch_spec++;
 				count_spec++;
 			}
@@ -1850,12 +2009,75 @@ fill_spec(int l_cell_no)
 		}
 
 		lm = s_ptr->lm;
-		if (lm > MIN_LM)
+
+		if (lm > min_dif_LM)
 		{
+			if (implicit/* && l_cell_no < count_cells + 2 */)
+			{
+				name_ret = dif_spec_names.insert(s_ptr->name);
+				loc_spec_names.insert(s_ptr->name);
+				i2 = 0;
+				for (it = dif_spec_names.begin(); it != dif_spec_names.end(); it++)
+				{
+					if (*it == s_ptr->name)
+						break;
+					i2++;
+				}
+				if (i2 > count_spec)
+				{
+					if (l_cell_no == 0)
+					{
+						for (i1 = i2; i1 > count_spec; i1--)
+						{
+							it = dif_spec_names.find(s_ptr->name);
+							dif_spec_names.erase(--it);
+						}
+					}
+					else
+					{
+						// there are species before s_ptr->name that must be included first
+						i1 = 0;
+						for (it = loc_spec_names.begin(); it != loc_spec_names.end(); it++)
+						{
+							if (*it == s_ptr->name)
+								break;
+							i1++;
+						}
+						i3 = i2 - i1;
+						if (i3 + count_spec + 1 > sol_D[l_cell_no].spec_size)
+						{
+							sol_D[l_cell_no].spec = (class spec *) PHRQ_realloc(sol_D[l_cell_no].spec, 
+								((size_t)i3 + count_spec + 1 + (size_t)size_xt) * sizeof(class spec));
+							if (sol_D[l_cell_no].spec == NULL)
+								malloc_error();
+							sol_D[l_cell_no].spec_size = i3 + count_spec + 1 + size_xt;
+						}
+						for (; i1 < i2; i1++) // i1 is loop variable 
+						{
+							// memmove(&sol_D[l_cell_no].spec[i1], &sol_D[ref_cell].spec[i1], sizeof(class spec));
+							sol_D[l_cell_no].spec[i1] = sol_D[ref_cell].spec[i1];
+							sol_D[l_cell_no].spec[i1].c = 0.0;
+							sol_D[l_cell_no].spec[i1].a = 0.0;
+							sol_D[l_cell_no].spec[i1].lm = min_dif_LM;
+							sol_D[l_cell_no].spec[i1].lg = -0.04;
+
+							loc_spec_names.insert(sol_D[l_cell_no].spec[i1].name);
+							count_spec++;
+						}
+					}
+				}
+			}
+			if (count_spec >= sol_D[l_cell_no].spec_size)
+			{
+				sol_D[l_cell_no].spec = (class spec *) PHRQ_realloc(sol_D[l_cell_no].spec, 
+					(count_spec + (size_t)size_xt) * sizeof(class spec));
+				if (sol_D[l_cell_no].spec == NULL)
+					malloc_error();
+				sol_D[l_cell_no].spec_size = count_spec + size_xt;
+			}
 			sol_D[l_cell_no].spec[count_spec].name = s_ptr->name;
 			sol_D[l_cell_no].spec[count_spec].type = AQ;
-			sol_D[l_cell_no].spec[count_spec].c =
-				s_ptr->moles / mass_water_aq_x;
+			sol_D[l_cell_no].spec[count_spec].c = s_ptr->moles / mass_water_aq_x;
 			sol_D[l_cell_no].spec[count_spec].a = under(lm + s_ptr->lg);
 			sol_D[l_cell_no].spec[count_spec].lm = lm;
 			sol_D[l_cell_no].spec[count_spec].lg = s_ptr->lg;
@@ -1882,39 +2104,94 @@ fill_spec(int l_cell_no)
 				diffc_max = sol_D[l_cell_no].spec[count_spec].Dwt * pow(por, multi_Dn);
 			sol_D[l_cell_no].spec[count_spec].erm_ddl = s_ptr->erm_ddl;
 
+			if (implicit/* && l_cell_no < count_cells + 2 */)
+			{
+				if (name_ret.second && l_cell_no)
+				{
+					// must fill in the spec in previous cells, order the names...
+					i3 = 0;
+					for (it = dif_spec_names.begin(); it != dif_spec_names.end(); ++it)
+					{
+						if (it == name_ret.first)
+							break;
+						i3++;
+					}
+					for (i1 = 0; i1 < l_cell_no; i1++)
+					{
+						i2 = sol_D[i1].count_spec + 1;
+						if (i2 > sol_D[i1].spec_size)
+						{
+							sol_D[i1].spec = (class spec *) PHRQ_realloc(sol_D[i1].spec, 
+								((size_t)i2 + (size_t)size_xt) * sizeof(class spec));
+							if (sol_D[i1].spec == NULL)
+								malloc_error();
+							sol_D[i1].spec_size = i2 + size_xt;
+						}
+						i2--;
+						for (; i2 > i3; i2--) // i2 is loop variable
+							sol_D[i1].spec[i2] = sol_D[i1].spec[i2 - 1];
+
+						// memmove(&sol_D[i1].spec[i2], &sol_D[l_cell_no].spec[i2], sizeof(class spec));
+						sol_D[i1].spec[i2] = sol_D[l_cell_no].spec[i2];
+						sol_D[i1].spec[i2].a = 0.0;
+						sol_D[i1].spec[i2].lm = min_dif_LM;
+						sol_D[i1].spec[i2].lg = -0.04;
+						sol_D[i1].spec[i2].c = 0.0;
+						sol_D[i1].count_spec += 1;
+					}
+				}
+			}
 			count_spec++;
 		}
 	}
-	sol_D[l_cell_no].spec =
-		(struct spec *) PHRQ_realloc(sol_D[l_cell_no].spec,
-		(size_t) count_spec *
-		sizeof(struct spec));
-
-	if (sol_D[l_cell_no].spec == NULL)
-		malloc_error();
-	{
-		if (count_spec > sol_D[l_cell_no].spec_size)
-		{
-			for (int i = sol_D[l_cell_no].spec_size; i < count_spec; i++)
-			{
-				sol_D[l_cell_no].spec[i].name = NULL;
-				sol_D[l_cell_no].spec[i].aq_name = NULL;
-				sol_D[l_cell_no].spec[i].type = -1;
-				sol_D[l_cell_no].spec[i].a = 0.0;
-				sol_D[l_cell_no].spec[i].lm = 0.0;
-				sol_D[l_cell_no].spec[i].lg = 0.0;
-				sol_D[l_cell_no].spec[i].c = 0.0;
-				sol_D[l_cell_no].spec[i].z = 0.0;
-				sol_D[l_cell_no].spec[i].Dwt = 0.0;
-				sol_D[l_cell_no].spec[i].dw_t = 0.0;
-				sol_D[l_cell_no].spec[i].erm_ddl = 0.0;
-			}
-		}
-		sol_D[l_cell_no].spec_size = count_spec;
-	}
 	sol_D[l_cell_no].count_spec = count_spec;
 	sol_D[l_cell_no].count_exch_spec = count_exch_spec;
+	if (implicit/* && l_cell_no < count_cells + 2 */ && loc_spec_names.size() < dif_spec_names.size())
+	{
+		i3 = (int) dif_spec_names.size();
+		if (i3 > sol_D[l_cell_no].spec_size)
+		{
+			sol_D[l_cell_no].spec = (class spec *) PHRQ_realloc(sol_D[l_cell_no].spec, 
+				((size_t)i3 + (size_t)size_xt) * sizeof(class spec));
+			if (sol_D[l_cell_no].spec == NULL)
+				malloc_error();
+			sol_D[l_cell_no].spec_size = i3 + size_xt;
+		}
+		for (i1 = count_spec; i1 < i3; i1++)
+		{
+			// memmove(&sol_D[l_cell_no].spec[i1], &sol_D[ref_cell].spec[i1], sizeof(class spec));
+			sol_D[l_cell_no].spec[i1] = sol_D[ref_cell].spec[i1];
+			sol_D[l_cell_no].spec[i1].c = 0.0;
+			sol_D[l_cell_no].spec[i1].a = 0.0;
+			sol_D[l_cell_no].spec[i1].lm = min_dif_LM;
+			sol_D[l_cell_no].spec[i1].lg = -0.04;
+			sol_D[l_cell_no].count_spec += 1;
 
+			loc_spec_names.insert(sol_D[l_cell_no].spec[i1].name);
+			count_spec++;
+		}
+		//if (loc_spec_names != dif_spec_names)
+		//{
+		//	error_string = sformatf(
+		//		"Species in implicit diffusion in cell %d are %; different from previous cells with %d species.",
+		//		l_cell_no, loc_spec_names.size(), dif_spec_names.size());
+		//	error_msg(error_string, CONTINUE);
+		//}
+	}
+	if (implicit && l_cell_no/* && l_cell_no < count_cells + 2 */)
+	{
+		for (i = 0; i < count_spec; i++)
+		{
+			//name = sol_D[l_cell_no].spec[i].name;
+			if (strcmp(sol_D[l_cell_no].spec[i].name, sol_D[ref_cell].spec[i].name))
+			{
+				error_string = sformatf(
+					"Implicit diffusion: species %s in cell %d differs from species %s in previous cells.",
+					sol_D[l_cell_no].spec[i].name, l_cell_no, sol_D[ref_cell].spec[i].name);
+				error_msg(error_string, CONTINUE);
+			}
+		}
+	}
 	return (OK);
 }
 
@@ -1923,13 +2200,1083 @@ int Phreeqc::
 sort_species_name(const void *ptr1, const void *ptr2)
 /* ---------------------------------------------------------------------- */
 {
-	const struct species_list *nptr1, *nptr2;
+	const class species_list *nptr1, *nptr2;
 
-	nptr1 = (const struct species_list *) ptr1;
-	nptr2 = (const struct species_list *) ptr2;
+	nptr1 = (const class species_list *) ptr1;
+	nptr2 = (const class species_list *) ptr2;
 
 	return (strcmp(nptr1->s->name, nptr2->s->name));
 }
+/* ---------------------------------------------------------------------- */
+void Phreeqc::
+diffuse_implicit(LDBLE DDt, int stagnant)
+/* ---------------------------------------------------------------------- */
+{
+	// The structure comes from example 11.3 in A&P and Appelo 2017, CCR 101, 102: 
+	// Ct2 is implicitly solved for the individual species, corrected for electro-neutrality, this always gives Ct2 > 0.
+	// Version 3.5.2 includes diffusion in 1 stagnant layer in the implicit calc'n.
+	// Transport of aqueous species is summarized into master species.
+	// With electro-migration, transport of anions and cations is calculated in opposite directions since (sign) J = - z * dV.
+	// Only available moles are transported, thus are > 0, but if concentrations oscillate, 
+	// change max_mixf in input file: -implicit true 1 # max_mixf = 1 (default).
+	int i, icell, cp, comp;
+	// ifirst = (bcon_first == 2 ? 1 : 0); ilast = (bcon_last == 2 ? count_cells - 1 : count_cells);
+	int ifirst, ilast;
+	int i_1, i0, i1, i2 = 0;
+	//double mfr, mfr1, max_b = 0, b, grad, dVc, j_0e, min_dif_M = pow(10, min_dif_LM);
+	double mfr, mfr1, grad, dVc, j_0e, min_dif_M = pow(10, min_dif_LM);
+	LDBLE dum1, dum2, dum_stag = 0.0, min_mol;
+
+	LDBLE dum = 0;
+	//cxxSurfaceCharge * charge_ptr = NULL;
+	if (stagnant > 1)
+		stagnant = 0;
+	cxxSolution *sptr1, *sptr2, *sptr_stag;
+	std::vector<int> n_solution;
+	std::vector<LDBLE> fraction;
+	std::map<int, std::map<std::string, double> > ::iterator it1;
+	std::map<std::string, double> ::iterator it2;
+	// c= count_cells, c1=(c+1)= end boundary-cell, c_1=(c-1), c2=(c+2)= first stagnant cell, cc1=(c+c+1)= last stagnant cell
+	int c = count_cells, c1 = c + 1, c2 = c + 2, c_1 = c - 1, cc = c + stagnant * c, cc1 = cc + 1;
+
+	comp = sol_D[1].count_spec - sol_D[1].count_exch_spec;
+	cell_J_ij.clear();
+	for (i = 0; i <= count_cells; i++)
+	{
+		std::map<std::string, class J_ij_save> J_map;
+		for (cp = 0; cp < comp; cp++)
+		{
+			class J_ij_save J_save;
+			J_map[sol_D[1].spec[cp].name] = J_save;
+		}
+		cell_J_ij[i] = J_map;
+	}
+	if (heat_nmix)
+		comp += 1;
+
+	if (Ct2 == NULL)
+		Ct2 = (LDBLE *) PHRQ_malloc((count_cells + 2 + (size_t)stagnant * count_cells) * sizeof(LDBLE));
+	if (Ct2 == NULL) malloc_error();
+	if (l_tk_x2 == NULL)
+		l_tk_x2 = (LDBLE *) PHRQ_malloc((count_cells + 2 + (size_t)stagnant * count_cells) * sizeof(LDBLE));
+	if (l_tk_x2 == NULL) malloc_error();
+
+	if (A == NULL)
+	{
+		A = (LDBLE **)PHRQ_malloc((count_cells + 2 + (size_t)stagnant * count_cells) * sizeof(LDBLE *));
+		if (A == NULL) malloc_error();
+		for (i = 0; i < count_cells + 2 + stagnant * count_cells; i++)
+		{
+			if (stagnant)
+				A[i] = (LDBLE *)PHRQ_calloc((2 * count_cells + 2), sizeof(LDBLE));
+			else 
+				A[i] = (LDBLE *)PHRQ_malloc(3 * sizeof(LDBLE));
+			if (A[i] == NULL) malloc_error();
+		}
+	}
+	if (LU == NULL)
+	{
+		LU = (LDBLE **)PHRQ_malloc((count_cells + 2 + (size_t)stagnant * count_cells) * sizeof(LDBLE *));
+		if (LU == NULL) malloc_error();
+		for (i = 0; i < count_cells + 2 + stagnant * count_cells; i++)
+		{
+			if (stagnant)
+				LU[i] = (LDBLE *)PHRQ_calloc((2 * count_cells + 2), sizeof(LDBLE));
+			else 
+				LU[i] = (LDBLE *)PHRQ_malloc(3 * sizeof(LDBLE));
+			if (LU[i] == NULL) malloc_error();
+		}
+	}
+	if (mixf == NULL)
+	{
+		mixf = (LDBLE **)PHRQ_malloc((count_cells + 2) * sizeof(LDBLE *));
+		if (mixf == NULL) malloc_error();
+		for (i = 0; i < count_cells + 2; i++)
+		{
+			mixf[i] = NULL;
+		}
+	}
+	if (stagnant)
+	{
+		if (mixf_stag == NULL)
+		{
+			mixf_stag = (LDBLE **)PHRQ_malloc((count_cells + 2) * sizeof(LDBLE *));
+			if (mixf_stag == NULL) malloc_error();
+			for (i = 0; i < count_cells + 2; i++)
+			{
+				mixf_stag[i] = NULL;
+			}
+		}
+	}
+	if (comp + 2 > mixf_comp_size)
+	{
+		for (i = 0; i < count_cells + 2; i++)
+		{
+			if (mixf[i] == NULL)
+				mixf[i] = (LDBLE *)PHRQ_malloc(((size_t)comp + 2) * sizeof(LDBLE));
+			else
+				mixf[i] = (LDBLE *)PHRQ_realloc(mixf[i], ((size_t)comp + 2) * sizeof(LDBLE));
+			if (mixf[i] == NULL) malloc_error();
+			if (stagnant)
+			{
+				if (mixf_stag[i] == NULL)
+					mixf_stag[i] = (LDBLE *)PHRQ_malloc(((size_t)comp + 2) * sizeof(LDBLE));
+				else
+					mixf_stag[i] = (LDBLE *)PHRQ_realloc(mixf_stag[i], ((size_t)comp + 2) * sizeof(LDBLE));
+				if (mixf_stag[i] == NULL) malloc_error();
+				for (cp = 0; cp < comp; cp++)
+					mixf_stag[i][cp] = 0;
+			}
+		}
+		mixf_comp_size = comp + 2;
+	}
+
+	if (dV_dcell)
+		find_current = 1;
+	// obtain b_ij...
+	dummy = default_Dw * pow(multi_Dpor, multi_Dn) * multi_Dpor;
+	for (i = 0; i <= count_cells + 1; i++)
+	{
+		if (!heat_nmix)
+		{
+			if (i <= count_cells)
+				l_tk_x2[i] = (sol_D[i].tk_x + sol_D[i + 1].tk_x) / 2;
+			//if (stagnant && i > 0 && i <= c)
+			//	l_tk_x2[i + c1] = (sol_D[i].tk_x + sol_D[i + c1].tk_x) / 2;
+		}
+		if (stagnant)
+		{
+			use.Set_mix_ptr(Utilities::Rxn_find(Rxn_mix_map, i));
+			if (use.Get_mix_ptr() == NULL)
+			{
+				i1 = 0;
+				if (i == 0 && (sptr1 = Utilities::Rxn_find(Rxn_solution_map, c2)) != NULL)
+				{
+					// the 1st boundary solution diffuses into 1st stagnant cell (=c2) by the ratio immobile_kgw in cell c2 / mobile_kgw in cell 1
+					find_J(0, 1, 1, 1, 0);
+					ct[c2].kgw = sptr1->Get_mass_water();
+					for (cp = 0; cp < comp; cp++)
+					{
+						if (!heat_nmix || cp < comp - 1)
+							mixf_stag[i][cp] = DDt * ct[i].v_m[cp].b_ij * ct[c2].kgw / ct[1].kgw;
+						else if (heat_nmix && cp == comp - 1)
+							mixf_stag[i][cp] = mixf_stag[i][0] * heat_diffc / tempr / sol_D[i].spec[0].Dwt;
+					}
+					i1 = c2;
+				}
+				else if (i == c1 && (sptr1 = Utilities::Rxn_find(Rxn_solution_map, cc1)) != NULL)
+				{
+					// the end boundary solution diffuses into stagnant cell cc1
+					find_J(c, c1, 1, 1, 0);
+					ct[cc1].kgw = sptr1->Get_mass_water();
+					for (cp = 0; cp < comp; cp++)
+					{
+						if (!heat_nmix || cp < comp - 1)
+							mixf_stag[i][cp] = DDt * ct[c].v_m[cp].b_ij * ct[cc1].kgw / ct[c].kgw;
+						else if (heat_nmix && cp == comp - 1)
+							mixf_stag[i][cp] = mixf_stag[i][0] * heat_diffc / tempr / sol_D[c].spec[0].Dwt;
+					}
+					i1 = cc1;
+				}
+				if (i1)
+				{
+					find_J(i, i1, 1, 1, 1);
+				}
+			}
+			else
+			{
+				use.Get_mix_ptr()->Vectorize(n_solution, fraction);
+				for (i1 = 0; i1 < (int) use.Get_mix_ptr()->Get_mixComps().size(); i1++)
+				{
+					if (n_solution[i1] > count_cells && n_solution[i1] <= cc1)
+					{
+						mfr = fraction[i1] / nmix;
+						find_J(i, n_solution[i1], mfr, 1, 1);
+						mfr *= (2.0 / dummy);
+						for (cp = 0; cp < comp; cp++)
+						{
+							if (!heat_nmix || cp < comp - 1)
+								mixf_stag[i][cp] = ct[i].v_m[cp].b_ij * mfr;
+							else if (heat_nmix && cp == comp - 1)
+								mixf_stag[i][cp] = mixf_stag[i][0] * heat_diffc / tempr / sol_D[i].spec[0].Dwt;
+						}
+					}
+				}
+			}
+		}
+		if (i <= count_cells)
+			find_J(i, i + 1, 1, 1, 0);
+	}
+	if (dV_dcell)
+		find_current = 0;
+
+	ifirst = (bcon_first == 2 ? 1 : 0);
+	ilast = (bcon_last == 2 ? count_cells - 1 : count_cells);
+
+	for (cp = 0; cp < comp; cp++)
+	{
+		for (i = 0; i <= cc1; i++)
+		{
+			if (heat_nmix && cp == comp - 1)
+				Ct2[i] = sol_D[i].tk_x;
+			else
+				Ct2[i] = sol_D[i].spec[cp].c;
+		}
+		// fill coefficient matrix A ...
+		// boundary cells ...
+		if (heat_nmix && cp == comp - 1)
+		{
+			mfr = mixf[0][cp] = heat_mix_array[0];
+			mfr1 = mixf[1][cp] = heat_mix_array[1];
+		}
+		else
+		{
+			mfr = mixf[0][cp] = DDt * ct[0].v_m[cp].b_ij;
+			mfr1 = mixf[1][cp] = DDt * ct[1].v_m[cp].b_ij;
+		}
+		if (bcon_first == 2)
+		{
+			A[1][0] = 0; A[1][1] = 1 + mfr1; A[1][2] = -mfr1;
+			if (stagnant)
+			{
+				A[0][0] = A[c2][c2] = 1;
+				if (mixf_stag[1][cp])
+				{
+					A[1][1] += mixf_stag[1][cp];
+					A[1][c2] = A[c2][1] = -mixf_stag[1][cp];
+					A[c2][c2] += mixf_stag[1][cp];
+				}
+			}
+			else
+			{
+				A[0][1] = 1; A[0][2] = 0;
+			}
+		}
+		else
+		{
+			A[1][0] = -mfr; A[1][1] = 1 + mfr + mfr1; A[1][2] = -mfr1;
+			if (stagnant)
+			{
+				if (dV_dcell)
+				{
+					A[0][0] = 1 + mfr; A[0][1] = -mfr;
+				}
+				else
+					A[0][0] = 1;
+				A[c2][c2] = 1;
+				if (mixf_stag[0][cp])
+				{
+					if (dV_dcell)
+					{
+						A[0][0] += mixf_stag[0][cp]; A[0][c2] = -mixf_stag[0][cp];
+					}
+					A[c2][0] = -mixf_stag[0][cp];
+					A[c2][c2] += mixf_stag[0][cp];
+				}
+				if (mixf_stag[1][cp])
+				{
+					A[1][1] += mixf_stag[1][cp];
+					A[1][c2] = A[c2][1] = -mixf_stag[1][cp];
+					A[c2][c2] += mixf_stag[1][cp];
+				}
+			}
+			else
+			{
+				if (dV_dcell)
+				{
+					A[0][1] = 1 + mfr; A[0][2] = -mfr;
+				}
+				else
+				{
+					A[0][1] = 1; A[0][2] = 0;
+				}
+			}
+		}
+		if (heat_nmix && cp == comp - 1)
+		{
+			mfr = mixf[c_1][cp] = heat_mix_array[c_1];
+			mfr1 = mixf[count_cells][cp] = heat_mix_array[count_cells];
+		}
+		else
+		{
+			mfr = mixf[c_1][cp] = DDt * ct[c_1].v_m[cp].b_ij;
+			mfr1 = mixf[count_cells][cp] = DDt * ct[count_cells].v_m[cp].b_ij;
+		}
+		if (bcon_last == 2)
+		{
+			if (stagnant)
+			{
+				A[count_cells][c_1] = -mfr; A[count_cells][count_cells] = 1 + mfr;
+				A[c1][c1] = A[cc1][cc1] = 1;
+				if (mixf_stag[count_cells][cp])
+				{
+					A[count_cells][count_cells] += mixf_stag[count_cells][cp];
+					A[count_cells][cc1] = A[cc1][count_cells] = -mixf_stag[count_cells][cp];
+					A[cc1][cc1] += mixf_stag[count_cells][cp];
+				}
+			}
+			else
+			{
+				A[count_cells][0] = -mfr; A[count_cells][1] = 1 + mfr; A[count_cells][2] = 0;
+				A[c1][0] = 0; A[c1][1] = 1;
+			}
+		}
+		else
+		{
+			if (stagnant)
+			{
+				A[count_cells][c_1] = -mfr; A[count_cells][count_cells] = 1 + mfr + mfr1;
+				A[count_cells][c1] = -mfr1;
+				if (dV_dcell)
+				{
+					A[c1][count_cells] = -mfr1; A[c1][c1] = 1 + mfr1;
+				}
+				else
+					A[c1][c1] = 1;
+				A[cc1][cc1] = 1;
+				if (mixf_stag[count_cells][cp])
+				{
+					A[count_cells][count_cells] += mixf_stag[count_cells][cp];
+					A[count_cells][cc1] = A[cc1][count_cells] = -mixf_stag[count_cells][cp];
+					A[cc1][cc1] += mixf_stag[count_cells][cp];
+				}
+				if (mixf_stag[c1][cp])
+				{
+					if (dV_dcell)
+					{
+						A[c1][c1] += mixf_stag[c1][cp]; A[c1][cc1] = -mixf_stag[c1][cp];
+					}
+					A[cc1][c1] = -mixf_stag[c1][cp];
+					A[cc1][cc1] += mixf_stag[c1][cp];
+				}
+			}
+			else
+			{
+				A[count_cells][0] = -mfr; A[count_cells][1] = 1 + mfr + mfr1; A[count_cells][2] = -mfr1;
+				if (dV_dcell)
+				{
+					A[c1][0] = -mfr1; A[c1][1] = 1 + mfr1;
+				}
+				else
+				{
+					A[c1][0] = 0; A[c1][1] = 1;
+				}
+			}
+		}
+		// inner cells ... 
+		for (i = 2; i < count_cells; i++)
+		{
+			if (heat_nmix && cp == comp - 1)
+			{
+				mfr = mixf[i - 1][cp] = heat_mix_array[i - 1];
+				mfr1 = mixf[i][cp] = heat_mix_array[i];
+			}
+			else
+			{
+				mfr = mixf[i - 1][cp] = DDt * ct[i - 1].v_m[cp].b_ij;
+				mfr1 = mixf[i][cp] = DDt * ct[i].v_m[cp].b_ij;
+			}
+			if (stagnant && mixf_stag[i][cp])
+			{
+				A[i][i - 1] = -mfr; A[i][i] = 1 + mfr + mfr1 + mixf_stag[i][cp]; A[i][i + 1] = -mfr1;
+				A[i + c1][i + c1] = 1 + mixf_stag[i][cp];
+				A[i][i + c1] = A[i + c1][i] = -mixf_stag[i][cp];
+			}
+			else
+			{
+				A[i][0] = -mfr; A[i][1] = 1 + mfr + mfr1; A[i][2] = -mfr1;
+			}
+		}
+		if (stagnant)
+			// decompose full A in LU, bypass A[][] = 0...
+		{
+			LDBLE s;
+			LU[0][0] = A[0][0]; LU[1][0] = A[1][0]; LU[c2][0] = A[c2][0];
+			LU[0][1] = A[0][1] / LU[0][0]; LU[0][c2] = A[0][c2] / LU[0][0];
+			for (i = 1; i <= cc1; i++)
+			{
+				i_1 = i - 1;
+				if (i < c2)
+				{
+					LU[i][i] = A[i][i] - LU[i][i_1] * LU[i_1][i];
+					LU[i + 1][i] = A[i + 1][i];
+					LU[i][i + 1] = A[i][i + 1] / LU[i][i];
+					if (i == 1)
+					{
+						LU[c2][1] = A[c2][1] - LU[c2][0] * LU[0][1];
+						LU[1][c2] = (A[1][c2] - LU[1][0] * LU[0][c2]) / LU[1][1];
+					}
+					else
+					{
+						for (i0 = 0; i0 <= i_1; i0++)
+						{
+							if (i0 == i_1 && i0 < c)
+							{
+								LU[c2 + i0][i] = A[c2 + i0][i];
+								LU[i][c2 + i0] = A[i][c2 + i0] / LU[i][i];
+							}
+							else if (i0 < c)
+							{
+								LU[c2 + i0][i] = -LU[c2 + i0][i_1] * LU[i_1][i];
+								LU[i][c2 + i0] = -LU[i][i_1] * LU[i_1][c2 + i0] / LU[i][i];
+							}
+							if (i > c && i0 == c_1)
+							{
+								LU[c2 + i0][i] += A[c2 + i0][i];
+								LU[i][c2 + i0] += A[i][c2 + i0] / LU[i][i];
+							}
+						}
+					}
+				}
+				else
+				{
+					// the i = count_cells + 2 and higher rows are filled from i0 onwards, need to subtract the L*U terms for the ith column of L.
+					for (i0 = i; i0 <= cc1; i0++)
+					{
+						s = 0;
+						if (i0 == i)
+						{
+							i2 = (i == c2 ? 0 : i - c1);
+							for (i1 = i2; i1 <= i_1; i1++)
+								s += LU[i0][i1] * LU[i1][i];
+							LU[i][i] = A[i][i] - s;
+							i2 += (i2 == 0 ? 2 : 1);
+						}
+						else
+						{
+							for (i1 = i2; i1 <= i_1; i1++)
+								s += LU[i0][i1] * LU[i1][i];
+							LU[i0][i] = -s;
+						}
+					}
+					// and the ith row of U...
+					if (i == cc1)
+						break;
+					for (i0 = i + 1; i0 <= cc1; i0++)
+					{
+						s = 0;
+						if (i0 == i + 1)
+							i2 = i - c;
+						for (i1 = i2; i1 <= i_1; i1++)
+							s += LU[i][i1] * LU[i1][i0];
+						LU[i][i0] = -s / LU[i][i];
+						i2++;
+					}
+				}
+			}
+			Ct2[0] /= LU[0][0];
+			for (i = 1; i <= cc1; i++)
+			{
+				i_1 = i - 1;
+				if (i < c2)
+					s = LU[i][i_1] * Ct2[i_1];
+				else
+				{
+					i2 = 0;
+					s = 0;
+					for (i1 = i2; i1 <= i_1; i1++)
+					{
+						s += LU[i][i1] * Ct2[i1];
+						i2 += (i2 == 0 ? 2 : 1);
+					}
+				}
+				Ct2[i] = (Ct2[i] - s) / LU[i][i];
+			}
+			for (i = cc; i >= 0; i--)
+			{
+				s = 0;
+				for (i1 = i + 1; i1 <= cc1; i1++)
+					s += LU[i][i1] * Ct2[i1];
+				Ct2[i] -= s;
+			}
+		}
+		else
+		{
+			// decompose A in LU : store L in A[..][0..1] and U in A[..][2] ...
+			for (i = 1; i <= count_cells + 1; i++)
+			{
+				A[i - 1][2] /= A[i - 1][1];
+				A[i][1] -= A[i][0] * A[i - 1][2];
+			}
+			// solve Ct2 in A.Ct2 = L.U.Ct2 = Ct1, Ct1 was put in Ct2 ...
+			// First, find y in L.y = Ct1, put y in Ct2
+			Ct2[0] /= A[0][1];
+			for (i = 1; i <= count_cells + 1; i++)
+				Ct2[i] = (Ct2[i] - A[i][0] * Ct2[i - 1]) / A[i][1];
+			// Now obtain Ct2 in U.Ct2 = 'y' ...
+			for (i = count_cells; i >= 0; i--)
+				Ct2[i] -= A[i][2] * Ct2[i + 1];
+		}
+		// Moles transported by concentration gradient from cell [i] to [i + 1] go in tot1,
+		//        moles by stagnant exchange from cell [i] to [i + c1] go in tot_stag
+		// Correct for electro-neutrality...
+		for (i = ifirst; i <= ilast + 1; i++)
+		{
+			if (heat_nmix && cp == comp - 1)
+			{
+				l_tk_x2[i] = (Ct2[i + 1] + Ct2[i]) / 2;
+				cell_data[i].temp = Ct2[i] - 273.15;
+				sptr1 = Utilities::Rxn_find(Rxn_solution_map, i);
+				sptr1->Set_tc(Ct2[i] - 273.15);
+				if (stagnant && i > 0 && i < c1 && mixf_stag[i][cp])
+				{
+					i1 = i + c1;
+					cell_data[i1].temp = Ct2[i1] - 273.15;
+					sptr2 = Utilities::Rxn_find(Rxn_solution_map, i1);
+					sptr2->Set_tc(Ct2[i1] - 273.15);
+				}
+				continue;
+			}
+			else if (i == ilast + 1 && (!stagnant || !mixf_stag[i][cp]))
+				continue;
+
+			if (!cp)
+			{
+				ct[i].J_ij_sum = 0;
+				ct[i].Dz2c_stag = 0;
+				if (i < ilast + 1)
+					current_cells[i].ele = current_cells[i].dif = 0;
+			}
+			for (i0 = stagnant; i0 >= 0; i0--)
+			{
+				i1 = (i0 == 0 ? i + 1 : i == 0 ? c2 : i == c1 ? cc1 : i + c1);
+				if (Utilities::Rxn_find(Rxn_solution_map, i1) == NULL)
+					continue;
+				ct[i].J_ij[cp].name = sol_D[i].spec[cp].name;
+				ct[i].J_ij[cp].charge = ct[i].v_m[cp].z;
+				grad = (Ct2[i1] - Ct2[i])/* * ct[i].v_m[cp].D*/; // .D has the d{lg(gamma)} / d{lg(molal)} correction
+				if (!i0)
+				{
+					ct[i].J_ij[cp].tot1 = -mixf[i][cp] * grad;
+
+					std::map<int, std::map<std::string, class J_ij_save> >::iterator
+						cell_iter = cell_J_ij.find(i);
+					std::map< std::string, class J_ij_save >::iterator
+						s_iter = cell_iter->second.find(sol_D[1].spec[cp].name);
+					s_iter->second.flux_c = ct[i].J_ij[cp].tot1;
+					s_iter->second.flux_t = ct[i].J_ij[cp].tot1;
+				}
+				else
+					ct[i].J_ij[cp].tot_stag = -mixf_stag[i][cp] * grad;
+				if (ct[i].v_m[cp].z)
+				{
+					if (i == 0)
+						ct[i].v_m[cp].zc = ct[i].v_m[cp].z * Ct2[i1];
+					else if (i == ilast)
+					{
+						if (!i0)
+							ct[i].v_m[cp].zc = ct[i].v_m[cp].z * Ct2[i];
+						else
+							ct[i].v_m[cp].zc = ct[i].v_m[cp].z * Ct2[i1];
+					}
+					else
+						ct[i].v_m[cp].zc = ct[i].v_m[cp].z * (Ct2[i] + Ct2[i1]) / 2;
+					if (i0)
+					{
+						mixf_stag[i][cp] *= ct[i].v_m[cp].zc;
+						ct[i].J_ij_sum += ct[i].v_m[cp].z * ct[i].J_ij[cp].tot_stag;
+						ct[i].Dz2c_stag -= ct[i].v_m[cp].z * mixf_stag[i][cp];
+					}
+					else if (i < ilast + 1)
+					{
+						mixf[i][cp] *= ct[i].v_m[cp].zc;
+						current_cells[i].dif += ct[i].v_m[cp].z * ct[i].J_ij[cp].tot1;
+						current_cells[i].ele -= ct[i].v_m[cp].z * mixf[i][cp];
+					}
+				}
+			}
+		}
+		// define element list
+		if (cp == 0)
+			dif_els_names.clear();
+		if (heat_nmix && cp == comp - 1)
+		{
+			comp -= 1;
+			break;
+		}
+		char * temp_name = string_duplicate(ct[1].J_ij[cp].name);
+		const char* cptr = temp_name;
+		count_elts = 0;
+		get_elts_in_species(&cptr, 1);
+		free_check_null(temp_name);
+		for (int k = 0; k < count_elts; k++)
+		{
+			if (!strcmp(elt_list[k].elt->name, "X")) continue;
+			dif_els_names.insert(elt_list[k].elt->name);
+		}
+	}
+	count_m_s = (int) dif_els_names.size();
+	sum_R = sum_Rd = 0;
+	for (i = ifirst; i <= ilast; i++)
+	{
+		ct[i].J_ij_count_spec = comp;
+		current_cells[i].R = l_tk_x2[i] / (current_cells[i].ele * F_Re3);
+		if (dV_dcell && !fix_current)
+		{
+			sum_R += current_cells[i].R;
+			if (i > 1)
+				sum_Rd += (current_cells[0].dif - current_cells[i].dif) * current_cells[i].R;
+		}
+	}
+	if (dV_dcell || fix_current)
+	{
+		if (fix_current)
+		{
+			int sign = (current_x >= 0 ? 1 : -1);
+			current_x = sign * fix_current * DDt / F_C_MOL;
+			j_0e = current_x - current_cells[ifirst].dif;
+		}
+		else
+		{
+			j_0e = (dV_dcell * count_cells - sum_Rd) / sum_R;
+			current_x = j_0e + current_cells[ifirst].dif;
+		}
+	}
+	else
+	{
+		current_x = 1e-10 / F_C_MOL;
+		cell_data[ifirst].potV = 0e-8;
+		j_0e = current_x - current_cells[ifirst].dif;
+	}
+	dVc = j_0e * current_cells[ifirst].R;
+	cell_data[ifirst + 1].potV = cell_data[ifirst].potV + dVc;
+	for (i = ifirst + 1; i <= ilast; i++)
+	{
+		dVc = current_cells[i].R * (current_x - current_cells[i].dif);
+		//if (((dV_dcell && (dVc * j_0e > 0)) ||
+		//	(dV_dcell > 0 && (cell_data[i].potV + dVc) > (cell_data[count_cells + 1].potV)) ||
+		//	(dV_dcell < 0 && (cell_data[i].potV + dVc) < (cell_data[count_cells + 1].potV))))
+		if ((dV_dcell && (dVc * j_0e > 0)) ||
+			((dV_dcell > 0) && ((cell_data[i].potV + dVc) > cell_data[count_cells + 1].potV)) ||
+			((dV_dcell < 0) && ((cell_data[i].potV + dVc) < cell_data[count_cells + 1].potV)))
+		{
+			dVc = (cell_data[count_cells + 1].potV - cell_data[i].potV) / ((double)count_cells + 1 - (double)i);
+		}
+		cell_data[i + 1].potV = cell_data[i].potV + dVc;
+	}
+	//if (!dV_dcell || fix_current)
+	//{
+	//	dVc = current_cells[i].R * (current_x - current_cells[i].dif);
+	//	cell_data[i + 1].potV = cell_data[i].potV + dVc;
+	//}
+
+	for (cp = 0; cp < comp; cp++)
+	{
+		if (!ct[ifirst].v_m[cp].z)
+			continue;
+		for (i = ifirst; i <= ilast + stagnant; i++)
+		{
+			if (i < ilast + 1)
+			{
+				dVc = (cell_data[i + 1].potV - cell_data[i].potV) * F_Re3 / l_tk_x2[i];
+				ct[i].J_ij[cp].tot1 -= mixf[i][cp] * dVc;
+
+				std::map<int, std::map<std::string, class J_ij_save> >::iterator
+					cell_iter = cell_J_ij.find(i);
+				std::map< std::string, class J_ij_save >::iterator
+					s_iter = cell_iter->second.find(sol_D[1].spec[cp].name);
+				s_iter->second.flux_t = ct[i].J_ij[cp].tot1;
+			}
+			if (stagnant && ct[i].Dz2c_stag)
+			{
+				ct[i].J_ij[cp].tot_stag += (mixf_stag[i][cp] * ct[i].J_ij_sum / ct[i].Dz2c_stag);
+			}
+		}
+	}
+	current_A = current_x / DDt * F_C_MOL;
+
+	for (i = ifirst; i <= ilast + stagnant + (bcon_last == 2 ? 1 : 0); i++)
+	{
+		if (i <= ilast + 1)
+		{
+			// preserve the potentials...
+			sptr1 = Utilities::Rxn_find(Rxn_solution_map, i);
+			sptr1->Set_potV(cell_data[i].potV);
+		}
+		// Translate transport of the solute species into master species...
+		ct[i].count_m_s = count_m_s;
+		if (ct[i].m_s_size == 0 && ct[i].m_s != NULL)
+			ct[i].m_s = (class M_S *) free_check_null(ct[i].m_s);
+		if (ct[i].m_s == NULL)
+		{
+			ct[i].m_s = (class M_S *) PHRQ_malloc((count_m_s + 5) * sizeof(class M_S));
+			ct[i].m_s_size = count_m_s + 5;
+		}
+		else if (count_m_s > ct[i].m_s_size)
+		{
+			ct[i].m_s = (class M_S *) PHRQ_realloc(ct[i].m_s, (count_m_s + 5) * sizeof(class M_S));
+			ct[i].m_s_size = count_m_s + 5;
+		}
+		if (ct[i].m_s == NULL)
+			malloc_error();
+		std::set <std::string> ::iterator it = dif_els_names.begin();
+		for (i1 = 0; i1 < count_m_s; i1++)
+		{
+			ct[i].m_s[i1].tot1 = ct[i].m_s[i1].tot2 = ct[i].m_s[i1].tot_stag = 0.0;
+			ct[i].m_s[i1].charge = 0.0;
+			ct[i].m_s[i1].name = (*it).c_str();
+			it++;
+		}
+		fill_m_s(ct[i].J_ij, ct[i].J_ij_count_spec, i, stagnant);
+	}
+	/*
+	* 3. find the solutions in the column, add or subtract the moles...
+	*/
+	cxxNameDouble::iterator kit;
+	int if1, il1, incr;
+	for (cp = 0; cp < count_m_s; cp++)
+	{
+		if (!dV_dcell || dV_dcell * ct[1].m_s[cp].charge <= 0)
+		{
+			if1 = ifirst; il1 = ilast + 1; incr = 1;
+		}
+		else
+		{
+			if1 = ilast; il1 = ifirst - 1; incr = -1;
+		}
+		for (icell = if1; icell != il1; icell += incr)
+		{
+			min_mol = min_dif_M * ct[icell].kgw;
+			if (min_mol < 1e-13)
+				min_mol = 1e-13;
+			dum1 = dum2 = 0;
+			sptr1 = Utilities::Rxn_find(Rxn_solution_map, icell);
+			sptr2 = Utilities::Rxn_find(Rxn_solution_map, icell + 1);
+			if (stagnant && mixf_stag[icell][cp])
+			{
+				i1 = (icell == 0 ? c1 + 1 : icell == c1 ? cc1 : icell + c1);
+				sptr_stag = Utilities::Rxn_find(Rxn_solution_map, i1);
+			}
+			else
+				sptr_stag = NULL;
+
+			//if (!cp)
+			//{
+			//	ct[icell].J_ij_sum = ct[icell + 1].J_ij_sum = 0.0;
+			//	if (sptr_stag)
+			//		ct[i1].J_ij_sum = 0.0;
+			//}
+
+			if (!strcmp(ct[icell].m_s[cp].name, "H"))
+			{
+				dummy = ct[icell].m_s[cp].tot1;
+				if (dV_dcell || (icell > 0 && icell <= ilast))
+					sptr1->Set_total_h(sptr1->Get_total_h() - dummy);
+				if (dV_dcell || (icell >= 0 && icell < ilast) || (icell == ilast && bcon_last == 2))
+					sptr2->Set_total_h(sptr2->Get_total_h() + dummy);
+				if (sptr_stag)
+				{
+					dummy = ct[icell].m_s[cp].tot_stag;
+					if (dV_dcell || (icell > 0 && icell <= ilast))
+						sptr1->Set_total_h(sptr1->Get_total_h() - dummy);
+					if (icell == c)
+					{
+						// mix the boundary solution with the stagnant column end-cell
+						dummy += ct[icell + 1].m_s[cp].tot_stag;
+						if (dV_dcell)
+							sptr2->Set_total_h(sptr2->Get_total_h() - ct[icell + 1].m_s[cp].tot_stag);
+					}
+					sptr_stag->Set_total_h(sptr_stag->Get_total_h() + dummy);
+				}
+				continue;
+			}
+			if (!strcmp(ct[icell].m_s[cp].name, "O"))
+			{
+				dummy = ct[icell].m_s[cp].tot1;
+				if (dV_dcell || (icell > 0 && icell <= ilast))
+					sptr1->Set_total_o(sptr1->Get_total_o() - dummy);
+				if (dV_dcell || (icell >= 0 && icell < ilast) || (icell == ilast && bcon_last == 2))
+					sptr2->Set_total_o(sptr2->Get_total_o() + dummy);
+				if (sptr_stag)
+				{
+					dummy = ct[icell].m_s[cp].tot_stag;
+					if (dV_dcell || (icell > 0 && icell <= ilast))
+						sptr1->Set_total_o(sptr1->Get_total_o() - dummy);
+					if (icell == c)
+					{
+						dummy += ct[icell + 1].m_s[cp].tot_stag;
+						if (dV_dcell)
+							sptr2->Set_total_o(sptr2->Get_total_o() - ct[icell + 1].m_s[cp].tot_stag);
+					}
+					sptr_stag->Set_total_o(sptr_stag->Get_total_o() + dummy);
+				}
+				//if (cp == count_m_s - 1) // transport the charge imbalance
+				//{
+				//	sptr1->Set_cb(sptr1->Get_cb() + ct[icell].J_ij_sum);
+				//	sptr2->Set_cb(sptr2->Get_cb() + ct[icell + 1].J_ij_sum);
+				//	if (sptr_stag)
+				//		sptr_stag->Set_cb(sptr_stag->Get_cb() + ct[i1].J_ij_sum);
+				//}
+				continue;
+			}
+			dum1 = sptr1->Get_totals()[ct[icell].m_s[cp].name];
+			dum2 = sptr2->Get_totals()[ct[icell].m_s[cp].name];
+			if (sptr_stag)
+				dum_stag = sptr_stag->Get_totals()[ct[icell].m_s[cp].name];
+			
+			// check for negative moles, add moles from other redox states and the donnan layer when necessary and available...
+			if (dum1 - ct[icell].m_s[cp].tot1 - ct[icell].m_s[cp].tot_stag < min_mol &&
+			(dV_dcell || (icell > 0 && icell <= ilast)))
+			{
+				dum1 = moles_from_redox_states(sptr1, ct[icell].m_s[cp].name);
+				if (ct[icell].dl_s > 1e-8)
+				{
+					cxxSurface * s_ptr = Utilities::Rxn_find(Rxn_surface_map, icell);
+					if (s_ptr)
+					{
+						dum1 += moles_from_donnan_layer(s_ptr, ct[icell].m_s[cp].name, ct[icell].m_s[cp].tot1 + ct[icell].m_s[cp].tot_stag - dum1 + min_mol);
+					}
+				}
+				sptr1->Get_totals()[ct[icell].m_s[cp].name] = dum1;
+				if (dum1 - ct[icell].m_s[cp].tot1 - ct[icell].m_s[cp].tot_stag < min_mol)
+					ct[icell].m_s[cp].tot1 = dum1 - ct[icell].m_s[cp].tot_stag - min_mol;
+			}
+			// check for negative moles, in the other cell...
+			ct[icell].m_s[cp].tot2 = ct[icell].m_s[cp].tot1;
+			dum = 0;
+			if (icell == c && sptr_stag && ct[c1].m_s[cp].tot_stag)
+				dum = ct[c1].m_s[cp].tot_stag;
+			if (dum2 + ct[icell].m_s[cp].tot2 - dum < min_mol &&
+			(dV_dcell || (icell >= 0 && icell < ilast) || (icell == ilast && bcon_last == 2)))
+			{
+				dum2 = moles_from_redox_states(sptr2, ct[icell].m_s[cp].name);
+				if (ct[icell + 1].dl_s > 1e-8)
+				{
+					cxxSurface * s_ptr = Utilities::Rxn_find(Rxn_surface_map, icell + 1);
+					if (s_ptr)
+					{
+						dum2 += moles_from_donnan_layer(s_ptr, ct[icell].m_s[cp].name, -(ct[icell].m_s[cp].tot2 + dum2 - min_mol));
+					}
+				}
+				sptr2->Get_totals()[ct[icell].m_s[cp].name] = dum2;
+				if (dum2 + ct[icell].m_s[cp].tot2 - dum < min_mol)
+					ct[icell].m_s[cp].tot2 = -dum2 + min_mol + dum;
+			}
+			if (fabs(ct[icell].m_s[cp].tot2) < fabs(ct[icell].m_s[cp].tot1))
+				ct[icell].m_s[cp].tot1 = ct[icell].m_s[cp].tot2;
+			
+			if (dV_dcell || (icell > 0 && icell <= ilast))
+			{
+				dum = ct[icell].m_s[cp].tot1;
+				if (stagnant)
+					dum += ct[icell].m_s[cp].tot_stag;
+				dum1 -= dum;
+				sptr1->Get_totals()[ct[icell].m_s[cp].name] = (dum1 > 0 ? dum1 : min_mol);
+				if (dum1 < 0)
+				{
+					dum += dum1 - min_mol;
+					if ((it1 = neg_moles.find(icell)) != neg_moles.end()
+						&& (it2 = (els = it1->second).find(ct[icell].m_s[cp].name)) != els.end())
+						dum1 += it2->second;
+					els.clear();
+					els.insert(std::make_pair(ct[icell].m_s[cp].name, dum1));
+					neg_moles.erase(icell);
+					neg_moles.insert(std::make_pair(icell, els));
+				}
+				//ct[icell].J_ij_sum -= dum * ct[icell].m_s[cp].charge;
+			}
+			
+			if (dV_dcell || (icell >= 0 && icell < ilast) || (icell == ilast && bcon_last == 2))
+			{
+				dum = ct[icell].m_s[cp].tot1;
+				if (stagnant && icell == c && dV_dcell)
+					dum -= ct[c1].m_s[cp].tot_stag;
+				dum2 += dum;
+				sptr2->Get_totals()[ct[icell].m_s[cp].name] = (dum2 > 0 ? dum2 : min_mol);
+				if (dum2 < 0)
+				{
+					dum -= dum2 - min_mol;
+					if ((it1 = neg_moles.find(icell + 1)) != neg_moles.end()
+						&& (it2 = (els = it1->second).find(ct[icell].m_s[cp].name)) != els.end())
+						dum2 += it2->second;
+					els.clear();
+					els.insert(std::make_pair(ct[icell].m_s[cp].name, dum2));
+					neg_moles.erase(icell + 1);
+					neg_moles.insert(std::make_pair(icell + 1, els));
+				}
+				//ct[icell + 1].J_ij_sum += dum * ct[icell].m_s[cp].charge;
+			}
+			
+			if (sptr_stag)
+			{
+				dum = ct[icell].m_s[cp].tot_stag;
+				if (icell == c)
+					dum += ct[c1].m_s[cp].tot_stag;
+				if (dum_stag + dum < 0)
+				{
+					dum_stag = moles_from_redox_states(sptr_stag, ct[icell].m_s[cp].name);
+					if (ct[i1].dl_s)
+					{
+						cxxSurface * s_ptr = Utilities::Rxn_find(Rxn_surface_map, i1);
+						if (s_ptr)
+						{
+							dum_stag += moles_from_donnan_layer(s_ptr, ct[icell].m_s[cp].name, -(dum + dum_stag - min_mol));
+						}
+						sptr_stag->Get_totals()[ct[icell].m_s[cp].name] = dum_stag;
+					}
+				}
+				dum_stag += dum;
+				sptr_stag->Get_totals()[ct[icell].m_s[cp].name] = (dum_stag > 0 ? dum_stag : min_mol);
+				if (dum_stag < 0)
+				{
+					dum -= dum_stag - min_mol;
+					if ((it1 = neg_moles.find(i1)) != neg_moles.end()
+						&& (it2 = (els = it1->second).find(ct[icell].m_s[cp].name)) != els.end())
+						dum_stag += it2->second;
+					els.clear();
+					els.insert(std::make_pair(ct[icell].m_s[cp].name, dum_stag));
+					neg_moles.erase(i1);
+					neg_moles.insert(std::make_pair(i1, els));
+				}
+				//ct[i1].J_ij_sum += dum * ct[icell].m_s[cp].charge;
+			}
+			
+			// reduce oscillations in the column-boundary cells, but not for H and O, and current_A is not adjusted...
+			if (dV_dcell && icell == il1 - incr && dV_dcell * ct[0].m_s[cp].charge < 0 && strcmp(ct[0].m_s[cp].name, "H") && strcmp(ct[0].m_s[cp].name, "O") && c > 3 && mixrun > 1)
+			{
+				dummy = Utilities::Rxn_find(Rxn_solution_map, 0)->Get_totals()[ct[0].m_s[cp].name] / ct[0].kgw * (1 - ct[0].dl_s);
+				if (dummy > 1e-6)
+				{
+					sptr1 = Utilities::Rxn_find(Rxn_solution_map, 1);
+					sptr2 = Utilities::Rxn_find(Rxn_solution_map, 2);
+					dum1 = sptr1->Get_totals()[ct[0].m_s[cp].name] / ct[1].kgw * (1 - ct[1].dl_s) - dummy;
+					dum2 = sptr2->Get_totals()[ct[0].m_s[cp].name] / ct[2].kgw * (1 - ct[2].dl_s) - dummy;
+					if (dum1 / dum2 < 0 || dum1 / dum2 > 1)
+					{
+						dum = cell_data[1].mid_cell_x / cell_data[2].mid_cell_x;
+						//ct[1].J_ij_sum -= sptr1->Get_totals()[ct[0].m_s[cp].name] * ct[1].m_s[cp].charge;
+						dum1 = (dummy + dum * dum2) * ct[1].kgw / (1 - ct[1].dl_s);
+						sptr1->Get_totals()[ct[0].m_s[cp].name] = dum1;
+						//ct[1].J_ij_sum += dum1 * ct[1].m_s[cp].charge;
+					}
+				}
+				dummy = Utilities::Rxn_find(Rxn_solution_map, c1)->Get_totals()[ct[0].m_s[cp].name] / ct[c1].kgw  * (1 - ct[c1].dl_s);
+				if (dummy > 1e-6)
+				{
+					sptr1 = Utilities::Rxn_find(Rxn_solution_map, c);
+					sptr2 = Utilities::Rxn_find(Rxn_solution_map, c_1);
+					dum1 = sptr1->Get_totals()[ct[0].m_s[cp].name] / ct[c].kgw   * (1 - ct[c].dl_s)   - dummy;
+					dum2 = sptr2->Get_totals()[ct[0].m_s[cp].name] / ct[c_1].kgw * (1 - ct[c_1].dl_s) - dummy;
+					if (dum1 / dum2 < 0 || dum1 / dum2 > 1)
+					{
+						dum = (cell_data[c].mid_cell_x - cell_data[c_1].mid_cell_x) /
+							(cell_data[c1].mid_cell_x - cell_data[c_1].mid_cell_x);
+						//ct[c].J_ij_sum -= sptr1->Get_totals()[ct[0].m_s[cp].name] * ct[c].m_s[cp].charge;
+						dum1 = (dummy + (1 - dum) * dum2) * ct[c].kgw / (1 - ct[c].dl_s);
+						sptr1->Get_totals()[ct[0].m_s[cp].name] = dum1;
+						//ct[c].J_ij_sum += dum1 * ct[c].m_s[cp].charge;
+					}
+				}
+			}
+//if (cp == count_m_s - 1)
+			//{
+			//	sptr1->Set_cb(sptr1->Get_cb() + ct[icell].J_ij_sum);
+			//	sptr2->Set_cb(sptr2->Get_cb() + ct[icell + 1].J_ij_sum);
+			//  if (sptr_stag)
+			//		sptr_stag->Set_cb(sptr_stag->Get_cb() + ct[i1].J_ij_sum);
+			//}
+		}
+	}
+	return;
+}
+
+/* ---------------------------------------------------------------------- */
+LDBLE Phreeqc::
+moles_from_redox_states(cxxSolution *sptr, const char *name)
+/* ---------------------------------------------------------------------- */
+{
+	int length, length2;
+	cxxNameDouble::iterator kit;
+	LDBLE dum = 0;
+
+	length = (int)strlen(name);
+	for (kit = sptr->Get_totals().begin(); kit != sptr->Get_totals().end(); kit++)
+	{
+		length2 = (int)(size_t)strcspn(kit->first.c_str(), "(");
+		if (length == length2 && !strncmp(name, kit->first.c_str(), length2))
+		{
+			dum += kit->second; kit->second = 0;
+		}
+	}
+	return(dum);
+}
+
+/* ---------------------------------------------------------------------- */
+LDBLE Phreeqc::
+add_MCD_moles(LDBLE moles, LDBLE min_mol, int i, cxxSolution *sptr, const char *name)
+/* ---------------------------------------------------------------------- */
+{
+	cxxNameDouble::iterator kit;
+	std::map<int, std::map<std::string, double> > ::iterator it1;
+	std::map<std::string, double> ::iterator it2;
+	LDBLE dum = sptr->Get_totals()[name];
+
+	if (!dum)
+		dum = moles_from_redox_states(sptr, name);
+	if ((it1 = neg_moles.find(i)) != neg_moles.end()
+		&& (it2 = (els = it1->second).find(name)) != els.end())
+	{
+		dum += it2->second;
+		neg_moles.erase(it1);
+		els.erase(it2);
+		neg_moles.insert(std::make_pair(i, els));
+	}
+	dum += moles;
+	if (dum < -min_mol)
+	{
+		if (ct[i].dl_s)
+		{
+			cxxSurface *su_ptr = Utilities::Rxn_find(Rxn_surface_map, i);
+			if (su_ptr != NULL)
+				dum += moles_from_donnan_layer(su_ptr, name, -dum + min_mol);
+		}
+	}
+	sptr->Get_totals()[name] = (dum > 0 ? dum : 0e-16);
+	if (dum < -min_mol)
+	{
+		els.insert(std::make_pair(name, dum));
+		if ((it1 = neg_moles.find(i)) != neg_moles.end())
+			neg_moles.erase(it1);
+		neg_moles.insert(std::make_pair(i, els));
+	}
+	return(dum);
+}
+
+/* ---------------------------------------------------------------------- */
+LDBLE Phreeqc::
+moles_from_donnan_layer(cxxSurface *sptr, const char *name, LDBLE moles_needed)
+/* ---------------------------------------------------------------------- */
+{
+	cxxNameDouble::iterator kit;
+	LDBLE dum = 0;
+	cxxSurfaceCharge * charge_ptr = NULL;
+
+	for (size_t j = 0; j < sptr->Get_surface_charges().size(); j++)
+	{
+		if (sptr->Get_dl_type() == cxxSurface::DONNAN_DL)
+		{
+			charge_ptr = &(sptr->Get_surface_charges()[j]);
+			for (kit = charge_ptr->Get_diffuse_layer_totals().begin(); kit != charge_ptr->Get_diffuse_layer_totals().end(); kit++)
+			{
+				if (strcmp(kit->first.c_str(), "H") == 0 || strcmp(kit->first.c_str(), "O") == 0)
+					continue;
+				if (strcmp(kit->first.c_str(), name) == 0)
+				{
+					if (kit->second > moles_needed)
+					{
+						dum += moles_needed; kit->second -= moles_needed;
+					}
+					else
+					{
+						dum += kit->second;  kit->second = 0;
+					}
+				}
+			}
+		}
+	}
+	return(dum);
+}
+
 /* ---------------------------------------------------------------------- */
 int Phreeqc::
 multi_D(LDBLE DDt, int mobile_cell, int stagnant)
@@ -1962,7 +3309,7 @@ multi_D(LDBLE DDt, int mobile_cell, int stagnant)
 		dVtemp = dV_dcell;
 		dV_dcell = 0;
 	}
-
+	cell_J_ij.clear();
 	icell = jcell = -1;
 	first_c = last_c = -1;
 	il_calcs = -1;
@@ -1975,7 +3322,7 @@ multi_D(LDBLE DDt, int mobile_cell, int stagnant)
 
 	for (int f_c = 0; f_c <= loop_f_c; f_c++)
 	{
-		for (n = 0; n <= (stagnant ? stag_data->count_stag : 0); n++) // allow for stagnant cell mixing with higher cells in the layer
+		for (n = 0; n <= (stagnant ? stag_data.count_stag : 0); n++) // allow for stagnant cell mixing with higher cells in the layer
 			{
 			icell = mobile_cell + 1 + n * count_cells;
 			if (stagnant)
@@ -2030,7 +3377,7 @@ multi_D(LDBLE DDt, int mobile_cell, int stagnant)
 					}
 					if (jcell > last_c2)
 						last_c2 = jcell;
-					mixf = fraction[i] / nmix;
+					mixf = (nmix ? fraction[i] / nmix : fraction[i]);
 				}
 				else
 				{					/* regular column... */
@@ -2045,7 +3392,8 @@ multi_D(LDBLE DDt, int mobile_cell, int stagnant)
 				/*
 				* 1. obtain J_ij...
 				*/
-				il_calcs = find_J(icell, jcell, mixf, DDt, stagnant);
+				il_calcs = (int) find_J(icell, jcell, mixf, DDt, stagnant);
+
 				if (find_current)
 				{
 					if (i < last_c)
@@ -2078,6 +3426,8 @@ multi_D(LDBLE DDt, int mobile_cell, int stagnant)
 						continue;
 					}
 				}
+				if (!ct[icell].J_ij_count_spec)
+					continue;
 
 				/*
 				* 2. sum up the primary or secondary master_species
@@ -2085,11 +3435,11 @@ multi_D(LDBLE DDt, int mobile_cell, int stagnant)
 				if (!il_calcs)
 				{
 					tot1_h = tot1_o = tot2_h = tot2_o = 0.0;
-					m_s = (struct M_S *) free_check_null(m_s);
-					count_m_s = (ct[icell].J_ij_count_spec < count_elements ?
-						ct[icell].J_ij_count_spec : count_elements);
-					m_s = (struct M_S *) PHRQ_malloc((size_t) count_m_s *
-						sizeof(struct M_S));
+					m_s = (class M_S *) free_check_null(m_s);
+					count_m_s = (ct[icell].J_ij_count_spec < count_moles_added ?
+						ct[icell].J_ij_count_spec : count_moles_added);
+					m_s = (class M_S *) PHRQ_malloc((size_t) count_m_s *
+						sizeof(class M_S));
 					if (m_s == NULL)
 						malloc_error();
 					for (i1 = 0; i1 < count_m_s; i1++)
@@ -2100,7 +3450,7 @@ multi_D(LDBLE DDt, int mobile_cell, int stagnant)
 					}
 					count_m_s = 0;
 				}
-				fill_m_s(ct[icell].J_ij, ct[icell].J_ij_count_spec);
+				fill_m_s(ct[icell].J_ij, ct[icell].J_ij_count_spec, icell, stagnant);
 
 				/*
 				* 3. find the solutions, add or subtract the moles...
@@ -2174,8 +3524,8 @@ multi_D(LDBLE DDt, int mobile_cell, int stagnant)
 	//	first_c = mobile_cell; // allow for stagnant cell mixing with boundary cell 0
 	for (i = first_c; i <= last_c2; i++)
 	{
-		if (stagnant && i > first_c && i <= count_cells + first_c)
-			continue;
+		//if (stagnant && i > first_c && i <= count_cells + first_c)
+		//	continue;
 
 		use.Set_solution_ptr(Utilities::Rxn_find(Rxn_solution_map, i));
 		if (!use.Get_solution_ptr())
@@ -2245,7 +3595,7 @@ multi_D(LDBLE DDt, int mobile_cell, int stagnant)
 						"Negative concentration in MCD: added %.4e moles %s in cell %d",
 						(double)-temp, it->first.c_str(), i);
 					warning_msg(token);
-					for (i1 = 0; i1 < count_elements; i1++)
+					for (i1 = 0; i1 < count_moles_added; i1++)
 					{
 						if (moles_added[i1].name && !strcmp(moles_added[i1].name, it->first.c_str()))
 						{
@@ -2264,15 +3614,15 @@ multi_D(LDBLE DDt, int mobile_cell, int stagnant)
 		}
 	}
 
-	m_s = (struct M_S *) free_check_null(m_s);
+	m_s = (class M_S *) free_check_null(m_s);
 
 	for (i = first_c; i < last_c2; i++)
 	{
 		if (stagnant && i > first_c && i <= count_cells + first_c)
 			continue;
-		ct[i].J_ij = (struct J_ij *) free_check_null(ct[i].J_ij);
+		ct[i].J_ij = (class J_ij *) free_check_null(ct[i].J_ij);
 		if (il_calcs)
-			ct[i].J_ij_il = (struct J_ij *) free_check_null(ct[i].J_ij_il);
+			ct[i].J_ij_il = (class J_ij *) free_check_null(ct[i].J_ij_il);
 		ct[i].v_m = (struct V_M *) free_check_null(ct[i].v_m);
 	}
 	if (dVtemp && stagnant)
@@ -2285,56 +3635,82 @@ multi_D(LDBLE DDt, int mobile_cell, int stagnant)
 
 /* ---------------------------------------------------------------------- */
 int Phreeqc::
-fill_m_s(struct J_ij *l_J_ij, int l_J_ij_count_spec)
+fill_m_s(class J_ij *l_J_ij, int l_J_ij_count_spec, int icell, int stagnant)
 /* ---------------------------------------------------------------------- */
 {
 	/*  sum up the primary or secondary master_species from solute species
 	*      H and O go in tot1&2_h and tot1&2_o
 	*/
 	int j, k, l;
-	char *ptr;
+	LDBLE fraction;
+	const char* cptr;
 
 	for (j = 0; j < l_J_ij_count_spec; j++)
 	{
 		{
 			char * temp_name = string_duplicate(l_J_ij[j].name);
-			ptr = temp_name;
+			cptr = temp_name;
 			count_elts = 0;
-			get_elts_in_species(&ptr, 1);
+			get_elts_in_species(&cptr, 1);
 			free_check_null(temp_name);
 		}
-		for (k = 0; k < count_elts; k++)
+		if (implicit && stagnant < 2)
 		{
-			if (strcmp(elt_list[k].elt->name, "X") == 0)
-				continue;
-			if (strcmp(elt_list[k].elt->name, "H") == 0)
-			{
-				tot1_h += elt_list[k].coef * l_J_ij[j].tot1;
-				tot2_h += elt_list[k].coef * l_J_ij[j].tot2;
-			}
-			else if (strcmp(elt_list[k].elt->name, "O") == 0)
-			{
-				tot1_o += elt_list[k].coef * l_J_ij[j].tot1;
-				tot2_o += elt_list[k].coef * l_J_ij[j].tot2;
-			}
-			else
+			for (k = 0; k < count_elts; k++)
 			{
 				for (l = 0; l < count_m_s; l++)
 				{
-					if (strcmp(m_s[l].name, elt_list[k].elt->name) == 0)
+					if (strcmp(ct[icell].m_s[l].name, elt_list[k].elt->name) == 0)
 					{
-						m_s[l].tot1 += elt_list[k].coef * l_J_ij[j].tot1;
-						m_s[l].tot2 += elt_list[k].coef * l_J_ij[j].tot2;
+						fraction = fabs((double)elt_list[k].coef * l_J_ij[j].tot1) + fabs(ct[icell].m_s[l].tot1);
+						if (fraction)
+							fraction = fabs((double)elt_list[k].coef * l_J_ij[j].tot1) / fraction;
+						else
+							fraction = 1;
+						ct[icell].m_s[l].tot1 += elt_list[k].coef * l_J_ij[j].tot1;
+						ct[icell].m_s[l].charge *= (1 - fraction);
+						ct[icell].m_s[l].charge += fraction * l_J_ij[j].charge;
+						if (stagnant)
+							ct[icell].m_s[l].tot_stag += elt_list[k].coef * l_J_ij[j].tot_stag;
 						break;
 					}
 				}
-				if (l == count_m_s)
+			}
+		}
+		else
+		{
+			for (k = 0; k < count_elts; k++)
+			{
+				if (strcmp(elt_list[k].elt->name, "X") == 0)
+					continue;
+				if (strcmp(elt_list[k].elt->name, "H") == 0)
 				{
-					//m_s[l].name = string_hsave(elt_list[k].elt->name);
-					m_s[l].name = elt_list[k].elt->name;
-					m_s[l].tot1 = elt_list[k].coef * l_J_ij[j].tot1;
-					m_s[l].tot2 = elt_list[k].coef * l_J_ij[j].tot2;
-					count_m_s++;
+					tot1_h += elt_list[k].coef * l_J_ij[j].tot1;
+					tot2_h += elt_list[k].coef * l_J_ij[j].tot2;
+				}
+				else if (strcmp(elt_list[k].elt->name, "O") == 0)
+				{
+					tot1_o += elt_list[k].coef * l_J_ij[j].tot1;
+					tot2_o += elt_list[k].coef * l_J_ij[j].tot2;
+				}
+				else
+				{
+					for (l = 0; l < count_m_s; l++)
+					{
+						if (strcmp(m_s[l].name, elt_list[k].elt->name) == 0)
+						{
+							m_s[l].tot1 += elt_list[k].coef * l_J_ij[j].tot1;
+							m_s[l].tot2 += elt_list[k].coef * l_J_ij[j].tot2;
+							break;
+						}
+					}
+					if (l == count_m_s)
+					{
+						m_s[l].name = elt_list[k].elt->name;
+						m_s[l].tot1 = elt_list[k].coef * l_J_ij[j].tot1;
+						m_s[l].tot2 = elt_list[k].coef * l_J_ij[j].tot2;
+						count_m_s++;
+					}
 				}
 			}
 		}
@@ -2342,7 +3718,47 @@ fill_m_s(struct J_ij *l_J_ij, int l_J_ij_count_spec)
 	return (OK);
 }
 /* ---------------------------------------------------------------------- */
-int Phreeqc::
+void Phreeqc::
+calc_b_ij(int icell, int jcell, int k, LDBLE b_i, LDBLE b_j, LDBLE g_i, LDBLE g_j, LDBLE free_i, LDBLE free_j, int stagnant)
+/* ---------------------------------------------------------------------- */ 
+{
+	ct[icell].v_m[k].b_ij = b_i * (free_i + g_i) * b_j * (free_j + g_j) / (b_i * (free_i + g_i) + b_j * (free_j + g_j));
+	// At filterends, concentrations of ions change step-wise to the DL. 
+	// We take the harmonic mean for f_free, the average for the DL.
+	if (ct[icell].v_m[k].z)
+	{
+		if (!g_i && g_j)
+		{
+			ct[icell].v_m[k].b_ij = free_j * b_i * b_j / (b_i + b_j) +
+				b_i * (1 - free_j) / 4 + b_j * g_j / 4;
+		}
+		else if (g_i && !g_j)
+			ct[icell].v_m[k].b_ij = free_i * b_i * b_j / (b_i + b_j) +
+			b_j * (1 - free_i) / 4 + b_i * g_i / 4;
+	}
+	// for boundary cells...
+	if (stagnant > 1)
+	{ /* for a diffusion experiment with well-mixed reservoir in cell 3 and the last stagnant cell,
+		   and with the mixf * 2 for the boundary cells in the input... */
+		if (icell == 3 && !g_i && g_j)
+			ct[icell].v_m[k].b_ij = b_j * (free_j + g_j) / 2;
+		else if (jcell == all_cells - 1 && !g_j && g_i)
+			ct[icell].v_m[k].b_ij = b_i * (free_i + g_i) / 2;
+	}
+	else
+	{
+		if (icell == 0 || (icell == count_cells + 1 && jcell == count_cells + count_cells + 1))
+			ct[icell].v_m[k].b_ij = b_j * (free_j + g_j);
+		else if (icell == count_cells && jcell == count_cells + 1)
+			ct[icell].v_m[k].b_ij = b_i * (free_i + g_i);
+	}
+	if (ct[icell].v_m[k].z)
+		ct[icell].Dz2c += ct[icell].v_m[k].b_ij * ct[icell].v_m[k].zc * ct[icell].v_m[k].z;
+	return;
+}
+
+/* ---------------------------------------------------------------------- */
+LDBLE Phreeqc::
 find_J(int icell, int jcell, LDBLE mixf, LDBLE DDt, int stagnant)
 /* ---------------------------------------------------------------------- */
 {
@@ -2387,14 +3803,16 @@ find_J(int icell, int jcell, LDBLE mixf, LDBLE DDt, int stagnant)
 	int i, i_max, j, j_max, k, k_il, only_counter, il_calcs;
 	int i1;
 	LDBLE A1 = 0.0, A2 = 0.0, ddlm, aq1, aq2, t_aq1, t_aq2, f_free_i, f_free_j;
-	LDBLE dl_aq1, dl_aq2, c_dl, dum, dum1, dum2, tort1, tort2, b_i, b_j;
+	LDBLE dl_aq1, dl_aq2, dum, dum1, dum2, tort1, tort2, b_i, b_j;
 	LDBLE Sum_zM, aq_il1, aq_il2;
 	LDBLE por_il1, por_il2, por_il12 = 0.0;
 	LDBLE cec1, cec2, cec12 = 0.0, rc1 = 0.0, rc2 = 0.0;
 	LDBLE dV, c1, c2;
+	LDBLE max_b = 0.0;
+
+	il_calcs = (interlayer_Dflag ? 1 : 0);
 	cxxSurface *s_ptr1, *s_ptr2;
 	LDBLE g_i, g_j;
-	//char token[MAX_LENGTH], token1[MAX_LENGTH];
 
 	std::vector<cxxSurfaceCharge> s_charge_p;
 	std::vector<cxxSurfaceCharge> s_charge_p1;
@@ -2402,22 +3820,23 @@ find_J(int icell, int jcell, LDBLE mixf, LDBLE DDt, int stagnant)
 	std::vector<cxxSurfaceCharge>::iterator it_sc;
 	std::vector<cxxSurfaceComp> s_com_p;
 
-	il_calcs = (interlayer_Dflag ? 1 : 0);
-	ct[icell].dl_s = dl_aq1 = dl_aq2 = 0.0;
+	ct[icell].dl_s = ct[jcell].dl_s = dl_aq1 = dl_aq2 = 0.0;
 
 	if (dV_dcell && !find_current)
 		goto dV_dcell2;
 
 	/* check for immediate return and interlayer diffusion calcs... */
-	ct[icell].J_ij_sum = 0.0;
+	//ct[icell].J_ij_sum = 0.0;
 	ct[icell].J_ij_count_spec = 0;
 	if (!il_calcs)
 	{
 		if (stagnant)
 		{
-			if (cell_data[icell].por < multi_Dpor_lim
-				|| cell_data[jcell].por < multi_Dpor_lim)
-				return (OK);
+			if (cell_data[icell].por < multi_Dpor_lim || cell_data[jcell].por < multi_Dpor_lim)
+			{
+				if (!implicit)
+					return (il_calcs);
+			}
 		}
 		else
 		{							/* regular column... */
@@ -2434,14 +3853,15 @@ find_J(int icell, int jcell, LDBLE mixf, LDBLE DDt, int stagnant)
 					sum_R += current_cells[icell].R;
 					sum_Rd += current_cells[0].dif * current_cells[icell].R;
 				}
-				return (OK);
+				if (!implicit)
+					return (il_calcs);
 			}
 		}
 	}
 
 	/* do the calcs */
-	aq1 = Utilities::Rxn_find(Rxn_solution_map, icell)->Get_mass_water();
-	aq2 = Utilities::Rxn_find(Rxn_solution_map, jcell)->Get_mass_water();
+	aq1 = ct[icell].kgw = Utilities::Rxn_find(Rxn_solution_map, icell)->Get_mass_water();
+	aq2 = ct[jcell].kgw = Utilities::Rxn_find(Rxn_solution_map, jcell)->Get_mass_water();
 	/*
 	* check if DL calculations must be made, find amounts of water...
 	*/
@@ -2510,10 +3930,6 @@ find_J(int icell, int jcell, LDBLE mixf, LDBLE DDt, int stagnant)
 		else if (icell == count_cells)
 			ct[icell].visc2 = ct[icell].visc1;
 	}
-	//LDBLE d_damper = Utilities::Rxn_find(Rxn_solution_map, jcell)->Get_mu() /
-	//	Utilities::Rxn_find(Rxn_solution_map, icell)->Get_mu();
-	//d_damper = pow(d_damper, 0.3);
-	//if (d_damper > 1) ct[icell].visc1 *= d_damper; else ct[icell].visc2 *= d_damper;
 
 	/* in each cell: DL surface = mass_water_DL / (cell_length)
 	free pore surface = mass_water_free / (cell_length)
@@ -2525,7 +3941,11 @@ find_J(int icell, int jcell, LDBLE mixf, LDBLE DDt, int stagnant)
 	if (dl_aq1 > 0)
 		ct[icell].dl_s = dl_aq1 / t_aq1;
 	if (dl_aq2 > 0)
-		ct[icell].dl_s = dl_aq2 / t_aq2;
+	{
+		ct[jcell].dl_s = dl_aq2 / t_aq2;
+		if (!ct[icell].dl_s)
+			ct[icell].dl_s = 1e-8; // used in implicit appt
+	}
 
 	if (il_calcs)
 	{
@@ -2670,37 +4090,53 @@ find_J(int icell, int jcell, LDBLE mixf, LDBLE DDt, int stagnant)
 	*/
 	k = sol_D[icell].count_spec + sol_D[jcell].count_spec;
 
-	ct[icell].J_ij = (struct J_ij *) free_check_null(ct[icell].J_ij);
-	ct[icell].J_ij = (struct J_ij *) PHRQ_malloc((size_t) k * sizeof(struct J_ij));
+	if (ct[icell].J_ij == NULL)
+	{
+		ct[icell].J_ij = (class J_ij *) PHRQ_malloc((size_t)(k) * sizeof(class J_ij));
+		ct[icell].J_ij_size = k;
+	}
+	else if (k > ct[icell].J_ij_size)
+	{
+		ct[icell].J_ij = (class J_ij *) PHRQ_realloc(ct[icell].J_ij, (size_t)(k) * sizeof(class J_ij));
+		ct[icell].J_ij_size = k;
+	}
 	if (ct[icell].J_ij == NULL)
 		malloc_error();
 
-	ct[icell].v_m = (struct V_M *) free_check_null(ct[icell].v_m);
-	ct[icell].v_m = (struct V_M *) PHRQ_malloc((size_t) k * sizeof(struct V_M));
+	if (ct[icell].v_m == NULL)
+	{
+		ct[icell].v_m = (struct V_M *) PHRQ_malloc((size_t)(k) * sizeof(struct V_M));
+		ct[icell].v_m_size = k;
+	}
+	else if (k > ct[icell].v_m_size)
+	{
+		ct[icell].v_m = (struct V_M *) PHRQ_realloc(ct[icell].v_m, (size_t)(k) * sizeof(struct V_M));
+		ct[icell].v_m_size = k;
+	}
 	if (ct[icell].v_m == NULL)
 		malloc_error();
 
 	for (i = 0; i < k; i++)
 	{
-		ct[icell].J_ij[i].tot1 = 0.0;
+		ct[icell].J_ij[i].tot1 = ct[icell].J_ij[i].tot_stag = 0.0;
 		ct[icell].v_m[i].grad = 0.0;
-		ct[icell].v_m[i].D = 0.0;
+		ct[icell].v_m[i].D = 1.0; // used for gamma correction
 		ct[icell].v_m[i].z = 0.0;
 		ct[icell].v_m[i].c = 0.0;
 		ct[icell].v_m[i].zc = 0.0;
-		ct[icell].v_m[i].Dz = 0.0;
-		ct[icell].v_m[i].Dzc = 0.0;
+		//ct[icell].v_m[i].Dz = 0.0;
+		//ct[icell].v_m[i].Dzc = 0.0;
 		ct[icell].v_m[i].b_ij = 0.0;
 	}
-	ct[icell].Dz2c = ct[icell].Dz2c_dl = ct[icell].Dz2c_il = 0.0;
+	ct[icell].Dz2c = ct[icell].Dz2c_il = 0.0;
 
 	if (il_calcs)
 	{
 		/* also for interlayer cations */
 		k = sol_D[icell].count_exch_spec + sol_D[jcell].count_exch_spec;
 
-		ct[icell].J_ij_il = (struct J_ij *) free_check_null(ct[icell].J_ij_il);
-		ct[icell].J_ij_il = (struct J_ij *) PHRQ_malloc((size_t) k * sizeof(struct J_ij));
+		ct[icell].J_ij_il = (class J_ij *) free_check_null(ct[icell].J_ij_il);
+		ct[icell].J_ij_il = (class J_ij *) PHRQ_malloc((size_t) k * sizeof(class J_ij));
 		if (ct[icell].J_ij_il == NULL)
 			malloc_error();
 
@@ -2757,7 +4193,7 @@ find_J(int icell, int jcell, LDBLE mixf, LDBLE DDt, int stagnant)
 				if (ct[icell].v_m[k].z)
 					ct[icell].v_m[k].zc = ct[icell].v_m[k].z * c1;
 
-				if (dV_dcell && ct[icell].v_m[k].z)
+				if (dV_dcell && ct[icell].v_m[k].z && !fix_current)
 				{
 					// compare diffusive and electromotive forces
 					dum = ct[icell].v_m[k].grad;
@@ -2803,7 +4239,7 @@ find_J(int icell, int jcell, LDBLE mixf, LDBLE DDt, int stagnant)
 									g_j += it_sc->Get_z_gMCD_map()[ct[icell].v_m[k].z];
 								else
 								{
-									dum1 = it_sc->Get_mass_water() / mass_water_bulk_x;
+									dum1 = it_sc->Get_mass_water() / t_aq2;
 									dum2 = it_sc->Get_z_gMCD_map()[1] / dum1;
 									g_j += pow(dum2, ct[icell].v_m[k].z) * dum1;
 								}
@@ -2813,34 +4249,18 @@ find_J(int icell, int jcell, LDBLE mixf, LDBLE DDt, int stagnant)
 					}
 				}
 
-				b_i = A1 * sol_D[icell].spec[i].Dwt * (f_free_i + g_i / ct[icell].visc1);
-				b_j = A2 * (f_free_j + g_j / ct[icell].visc2);
-				if (icell == count_cells && !stagnant)
-					ct[icell].v_m[k].b_ij = b_i;
+				b_i = A1 * sol_D[icell].spec[i].Dwt;
+				b_j = A2;
+				if (sol_D[icell].tk_x == sol_D[jcell].tk_x)
+					b_j *= sol_D[icell].spec[i].Dwt;
 				else
 				{
-					if (sol_D[icell].tk_x == sol_D[jcell].tk_x)
-						b_j *= sol_D[icell].spec[i].Dwt;
-					else
-					{
-						dum2 = sol_D[icell].spec[i].Dwt / sol_D[icell].viscos_f;
-						dum2 *= exp(sol_D[icell].spec[i].dw_t / sol_D[jcell].tk_x - sol_D[icell].spec[i].dw_t / sol_D[icell].tk_x);
-						dum2 *= sol_D[jcell].viscos_f;
-						b_j *= dum2;
-					}
-					if (icell == 0 && !stagnant)
-					{
-						//if (d_damper < 1 && g_i == 0)
-						//	ct[icell].v_m[k].b_ij = A2 * sol_D[icell].spec[i].Dwt * (f_free_j + g_j * d_damper / ct[icell].visc2);
-						//else
-							ct[icell].v_m[k].b_ij = b_j;
-					}
-					else
-						ct[icell].v_m[k].b_ij = b_i * b_j / (b_i + b_j);
+					dum2 = sol_D[icell].spec[i].Dwt / sol_D[icell].viscos_f;
+					dum2 *= exp(sol_D[icell].spec[i].dw_t / sol_D[jcell].tk_x - sol_D[icell].spec[i].dw_t / sol_D[icell].tk_x);
+					dum2 *= sol_D[jcell].viscos_f;
+					b_j *= dum2;
 				}
-
-				if (ct[icell].v_m[k].z)
-					ct[icell].Dz2c += ct[icell].v_m[k].b_ij * ct[icell].v_m[k].zc * ct[icell].v_m[k].z;
+				calc_b_ij(icell, jcell, k, b_i, b_j, g_i, g_j, f_free_i, f_free_j, stagnant);
 
 				k++;
 			}
@@ -2874,7 +4294,7 @@ find_J(int icell, int jcell, LDBLE mixf, LDBLE DDt, int stagnant)
 				if (ct[icell].v_m[k].z)
 					ct[icell].v_m[k].zc = ct[icell].v_m[k].z * c2;
 
-				if (dV_dcell && ct[icell].v_m[k].z)
+				if (dV_dcell && ct[icell].v_m[k].z && !fix_current)
 				{
 					// compare diffuse and electromotive forces
 					dum = ct[icell].v_m[k].grad;
@@ -2912,7 +4332,7 @@ find_J(int icell, int jcell, LDBLE mixf, LDBLE DDt, int stagnant)
 									g_i += it_sc->Get_z_gMCD_map()[ct[icell].v_m[k].z];
 								else
 								{
-									dum1 = it_sc->Get_mass_water() / mass_water_bulk_x;
+									dum1 = it_sc->Get_mass_water() / t_aq1;
 									dum2 = it_sc->Get_z_gMCD_map()[1] / dum1;
 									g_i += pow(dum2, ct[icell].v_m[k].z) * dum1;
 								}
@@ -2929,28 +4349,18 @@ find_J(int icell, int jcell, LDBLE mixf, LDBLE DDt, int stagnant)
 						g_j *= sol_D[jcell].spec[j].erm_ddl;
 					}
 				}
-				b_i = A1 * (f_free_i + g_i / ct[icell].visc1);
-				b_j = A2 * sol_D[jcell].spec[j].Dwt * (f_free_j + g_j / ct[icell].visc2);
-				if (icell == 0 && !stagnant)
-					ct[icell].v_m[k].b_ij = b_j;
+				b_i = A1;
+				b_j = A2 * sol_D[jcell].spec[j].Dwt;
+				if (sol_D[icell].tk_x == sol_D[jcell].tk_x)
+					b_i *= sol_D[jcell].spec[j].Dwt;
 				else
 				{
-					if (sol_D[icell].tk_x == sol_D[jcell].tk_x)
-						b_i *= sol_D[jcell].spec[j].Dwt;
-					else
-					{
-						dum2 = sol_D[jcell].spec[j].Dwt / sol_D[jcell].viscos_f;
-						dum2 *= exp(sol_D[jcell].spec[j].dw_t / sol_D[icell].tk_x - sol_D[jcell].spec[j].dw_t / sol_D[jcell].tk_x);
-						dum2 *= sol_D[icell].viscos_f;
-						b_i *= dum2;
-					}
-					if (icell == count_cells && !stagnant)
-						ct[icell].v_m[k].b_ij = b_i;
-					else
-						ct[icell].v_m[k].b_ij = b_i * b_j / (b_i + b_j);
+					dum2 = sol_D[jcell].spec[j].Dwt / sol_D[jcell].viscos_f;
+					dum2 *= exp(sol_D[jcell].spec[j].dw_t / sol_D[icell].tk_x - sol_D[jcell].spec[j].dw_t / sol_D[jcell].tk_x);
+					dum2 *= sol_D[icell].viscos_f;
+					b_i *= dum2;
 				}
-				if (ct[icell].v_m[k].z)
-					ct[icell].Dz2c += ct[icell].v_m[k].b_ij * ct[icell].v_m[k].zc * ct[icell].v_m[k].z;
+				calc_b_ij(icell, jcell, k, b_i, b_j, g_i, g_j, f_free_i, f_free_j, stagnant);
 
 				k++;
 			}
@@ -2989,7 +4399,7 @@ find_J(int icell, int jcell, LDBLE mixf, LDBLE DDt, int stagnant)
 				if (ct[icell].v_m[k].z)
 					ct[icell].v_m[k].zc = ct[icell].v_m[k].z * ct[icell].v_m[k].c;
 
-				if (dV_dcell && ct[icell].v_m[k].z)
+				if (dV_dcell && ct[icell].v_m[k].z && !fix_current && !implicit)
 				{
 					// compare diffuse and electromotive forces
 					dum = ct[icell].v_m[k].grad;
@@ -3001,7 +4411,7 @@ find_J(int icell, int jcell, LDBLE mixf, LDBLE DDt, int stagnant)
 						dum2 = (cell_data[jcell].potV - cell_data[icell].potV) / ((cell_data[jcell].length + cell_data[icell].length) / 2);
 					dum2 *= F_Re3 / tk_x2 * ct[icell].v_m[k].z * (c1 + c2);
 					// don't transport unavailable moles against the gradient
-					if (abs(dum) < abs(dum2) &&
+					if (fabs(dum) < fabs(dum2) &&
 						((dum2 >= 0 && sol_D[jcell].spec[j].c * aq2 < 1e-12) ||
 						(dum2 <= 0 && sol_D[icell].spec[i].c * aq1 < 1e-12)))
 					{
@@ -3033,22 +4443,26 @@ find_J(int icell, int jcell, LDBLE mixf, LDBLE DDt, int stagnant)
 						g_j *= sol_D[jcell].spec[j].erm_ddl;
 					}
 				}
-				b_i = A1 * sol_D[icell].spec[i].Dwt * (f_free_i + g_i / ct[icell].visc1);
-				b_j = A2 * sol_D[jcell].spec[j].Dwt * (f_free_j + g_j / ct[icell].visc2);
-				if (icell == 0 && !stagnant)
-					ct[icell].v_m[k].b_ij = b_j;
-				else if (icell == count_cells && !stagnant)
-					ct[icell].v_m[k].b_ij = b_i;
-				else
-					ct[icell].v_m[k].b_ij = b_i * b_j / (b_i + b_j);
-
-				if (ct[icell].v_m[k].z)
-					ct[icell].Dz2c += ct[icell].v_m[k].b_ij * ct[icell].v_m[k].zc * ct[icell].v_m[k].z;
+				b_i = A1 * sol_D[icell].spec[i].Dwt;
+				b_j = A2 * sol_D[jcell].spec[j].Dwt;
+				calc_b_ij(icell, jcell, k, b_i, b_j, g_i, g_j, f_free_i, f_free_j, stagnant);
 
+				//ddlm = sol_D[jcell].spec[j].lm - sol_D[icell].spec[i].lm; // appt: this could give an incorrect large factor for implicit
+				//if (fabs(ddlm) > 1e-10)
+				//	ct[icell].v_m[k].grad *= (1 + (sol_D[jcell].spec[j].lg - sol_D[icell].spec[i].lg) / ddlm);
 				ddlm = sol_D[jcell].spec[j].lm - sol_D[icell].spec[i].lm;
-				if (fabs(ddlm) > 1e-10)
-					ct[icell].v_m[k].grad *= (1 + (sol_D[jcell].spec[j].lg - sol_D[icell].spec[i].lg) / ddlm);
-
+				dum1 = sol_D[jcell].spec[j].lg - sol_D[icell].spec[i].lg;
+				dum = 1;
+				if (ddlm)
+					dum += dum1 / ddlm;
+				if (dum > 0.2 && dum < 2.25)
+				{
+					ct[icell].v_m[k].grad *= dum;
+					if (implicit)
+						ct[icell].v_m[k].D = dum;
+				}
+				//if (ct[icell].v_m[k].b_ij > max_b)
+				//	max_b = ct[icell].v_m[k].b_ij;
 				k++;
 			}
 			if (i < i_max)
@@ -3057,28 +4471,31 @@ find_J(int icell, int jcell, LDBLE mixf, LDBLE DDt, int stagnant)
 				j++;
 		}
 	}
-	/*
-	* fill in J_ij...
-	*/
 	if (!dV_dcell && !ct[icell].Dz2c)
 		k = 0;
 	ct[icell].J_ij_count_spec = i_max = k;
 	ct[icell].J_ij_il_count_spec = k_il;
+	if (icell == count_cells)
+		ct[jcell].J_ij_count_spec = ct[icell].J_ij_count_spec;
 
+	if (implicit && stagnant < 2)
+		return(max_b);
+	/*
+	* fill in J_ij...
+	*/
 	if (dV_dcell)
 	{
 		current_cells[icell].ele = current_cells[icell].dif = 0;
-		dum = dV_dcell * F_Re3 / tk_x2;
 		for (i = 0; i < ct[icell].J_ij_count_spec; i++)
 		{
 			if (!ct[icell].v_m[i].z)
 				continue;
 			current_cells[icell].ele -= ct[icell].v_m[i].b_ij * ct[icell].v_m[i].z *
-				ct[icell].v_m[i].zc * dum;
+				ct[icell].v_m[i].zc;
 			current_cells[icell].dif -= ct[icell].v_m[i].b_ij * ct[icell].v_m[i].z *
 				ct[icell].v_m[i].grad;
 		}
-		current_cells[icell].R = dV_dcell / current_cells[icell].ele;
+		current_cells[icell].R = tk_x2 / (current_cells[icell].ele * F_Re3);
 		sum_R += current_cells[icell].R;
 		sum_Rd += (current_cells[0].dif - current_cells[icell].dif) * current_cells[icell].R;
 		return(il_calcs);
@@ -3088,47 +4505,67 @@ find_J(int icell, int jcell, LDBLE mixf, LDBLE DDt, int stagnant)
 	// voltage was adapted to give equal current in the cells.
 dV_dcell2:
 
-	ct[icell].J_ij_sum = 0;
-	Sum_zM = c_dl = 0.0;
+	//ct[icell].J_ij_sum = 0;
+	Sum_zM = 0.0;
 
 	for (i = 0; i < ct[icell].J_ij_count_spec; i++)
 	{
 		if (ct[icell].v_m[i].z)
 			Sum_zM += ct[icell].v_m[i].b_ij * ct[icell].v_m[i].z * ct[icell].v_m[i].grad;
 	}
+	std::map<std::string, class J_ij_save> J_map;
 	for (i = 0; i < ct[icell].J_ij_count_spec; i++)
 	{
+		class J_ij_save J_save;
 		ct[icell].J_ij[i].tot1 = -ct[icell].v_m[i].grad;
+		J_save.flux_c = ct[icell].J_ij[i].tot1;
+		ct[icell].J_ij[i].charge = ct[icell].v_m[i].z;
 		if (!dV_dcell && ct[icell].v_m[i].z && ct[icell].Dz2c > 0)
+		{
 			ct[icell].J_ij[i].tot1 += Sum_zM * ct[icell].v_m[i].zc / ct[icell].Dz2c;
+		}
+		J_save.flux_t = ct[icell].J_ij[i].tot1;
 		if (stagnant)
+		{
 			ct[icell].J_ij[i].tot1 *= ct[icell].v_m[i].b_ij * 2 * mixf;
+			J_save.flux_c *= ct[icell].v_m[i].b_ij * 2 * mixf;
+			J_save.flux_t *= ct[icell].v_m[i].b_ij * 2 * mixf;
+		}
 		else
+		{
 			ct[icell].J_ij[i].tot1 *= ct[icell].v_m[i].b_ij * DDt;
+			J_save.flux_c *= ct[icell].v_m[i].b_ij * DDt;
+			J_save.flux_t *= ct[icell].v_m[i].b_ij * DDt;
+		}
+		J_map[ct[icell].J_ij[i].name] = J_save;
 		ct[icell].J_ij[i].tot2 = ct[icell].J_ij[i].tot1;
-		ct[icell].J_ij_sum += ct[icell].v_m[i].z * ct[icell].J_ij[i].tot1;
+		//ct[icell].J_ij_sum += ct[icell].v_m[i].z * ct[icell].J_ij[i].tot1;
 	}
-	// assure that icell has dl water when checking negative conc's in MCD
+	cell_J_ij[icell] = J_map;
+	// assure that icell and jcell have dl water when checking negative conc's in MCD
 	ct[icell].dl_s = dl_aq1;
 	ct[jcell].dl_s = dl_aq2;
 
 	if (dV_dcell)
 	{
-		// perhaps adapt dV for getting equal current...
-		current_cells[icell].ele = current_cells[icell].dif = 0;
+		//ct[icell].J_ij_sum = 0;
 		dV = cell_data[jcell].potV - cell_data[icell].potV;
 		dum = dV * F_Re3 / tk_x2;
-		for (i = 0; i < ct[icell].J_ij_count_spec; i++)
-		{
-			if (!ct[icell].v_m[i].z)
-				continue;
-			current_cells[icell].ele -= ct[icell].v_m[i].b_ij * ct[icell].v_m[i].z *
-				ct[icell].v_m[i].zc * dum;
-			current_cells[icell].dif -= ct[icell].v_m[i].b_ij * ct[icell].v_m[i].z *
-				ct[icell].v_m[i].grad;
-		}
-		dV *= (current_x - current_cells[icell].dif) / current_cells[icell].ele;
-		dum = dV * F_Re3 / tk_x2;
+		// perhaps adapt dV for getting equal current...
+		//current_cells[icell].ele = current_cells[icell].dif = 0;
+		//for (i = 0; i < ct[icell].J_ij_count_spec; i++)
+		//{
+		//	if (!ct[icell].v_m[i].z)
+		//		continue;
+		//	current_cells[icell].ele -= ct[icell].v_m[i].b_ij * ct[icell].v_m[i].z *
+		//		ct[icell].v_m[i].zc * dum;
+		//	current_cells[icell].dif -= ct[icell].v_m[i].b_ij * ct[icell].v_m[i].z *
+		//		ct[icell].v_m[i].grad;
+		//}
+		//dum1 = (current_x - current_cells[icell].dif) / current_cells[icell].ele;
+		//if (isnan(dum1))
+		//	dum1 = 1;
+		//dum *= dum1;
 		for (i = 0; i < ct[icell].J_ij_count_spec; i++)
 		{
 			if (!ct[icell].v_m[i].z)
@@ -3136,6 +4573,7 @@ dV_dcell2:
 			ct[icell].J_ij[i].tot1 -= ct[icell].v_m[i].b_ij *
 				ct[icell].v_m[i].zc * dum * DDt;
 			ct[icell].J_ij[i].tot2 = ct[icell].J_ij[i].tot1;
+			//ct[icell].J_ij_sum += ct[icell].v_m[i].z * ct[icell].J_ij[i].tot1;
 		}
 		current_A = current_x * F_C_MOL;
 	}
@@ -3158,25 +4596,27 @@ dV_dcell2:
 				ct[icell].J_ij_il[i].tot1 *= ct[icell].mixf_il;
 			else
 				ct[icell].J_ij_il[i].tot1 *= ct[icell].A_ij_il * DDt;
-			ct[icell].J_ij_sum += ct[icell].v_m_il[i].z * ct[icell].J_ij_il[i].tot1;
+			//ct[icell].J_ij_sum += ct[icell].v_m_il[i].z * ct[icell].J_ij_il[i].tot1;
 			ct[icell].J_ij_il[i].tot2 = ct[icell].J_ij_il[i].tot1;
+			// ct[icell].J_ij_il[i].charge = ct[icell].v_m_il[i].z; // appt not used now
 		}
 
 		/* express the transfer in elemental moles... */
 		tot1_h = tot1_o = tot2_h = tot2_o = 0.0;
-		m_s = (struct M_S *) free_check_null(m_s);
-		m_s = (struct M_S *) PHRQ_malloc((size_t) count_elements *
-			sizeof(struct M_S));
+		m_s = (class M_S *) free_check_null(m_s);
+		m_s = (class M_S *) PHRQ_malloc((size_t) count_moles_added *
+			sizeof(class M_S));
 		if (m_s == NULL)
 			malloc_error();
-		for (i1 = 0; i1 < count_elements; i1++)
+		for (i1 = 0; i1 < count_moles_added; i1++)
 		{
+			m_s[i1].charge = 0;
 			m_s[i1].name = NULL;
 			m_s[i1].tot1 = 0;
 			m_s[i1].tot2 = 0;
 		}
 		count_m_s = 0;
-		fill_m_s(ct[icell].J_ij_il, k_il);
+		fill_m_s(ct[icell].J_ij_il, k_il, icell, stagnant);
 
 		/* do the mass transfer... */
 		if (icell > 0 || stagnant)
@@ -3204,7 +4644,7 @@ dV_dcell2:
 				/* transfer O and H... */
 				for (; it != nd.end(); it++)
 				{
-					struct element *elt_ptr = element_store(it->first.c_str());
+					class element *elt_ptr = element_store(it->first.c_str());
 					LDBLE coef = it->second;
 					if (strcmp("H", elt_ptr->name) == 0)
 					{
@@ -3244,7 +4684,7 @@ dV_dcell2:
 					cxxNameDouble::iterator it = nd.begin();
 					for (; it != nd.end(); it++)
 					{
-						struct element *elt_ptr = element_store(it->first.c_str());
+						class element *elt_ptr = element_store(it->first.c_str());
 						LDBLE coef = it->second;
 						if (strcmp(m_s[j].name, elt_ptr->name) != 0)
 							continue;
@@ -3289,7 +4729,7 @@ dV_dcell2:
 				/* transfer O and H... */
 				for (; it != nd.end(); it++)
 				{
-					struct element *elt_ptr = element_store(it->first.c_str());
+					class element *elt_ptr = element_store(it->first.c_str());
 					LDBLE coef = it->second;
 
 					if (strcmp("H", elt_ptr->name) == 0)
@@ -3329,7 +4769,7 @@ dV_dcell2:
 					cxxNameDouble::iterator it = nd.begin();
 					for (; it != nd.end(); it++)
 					{
-						struct element *elt_ptr = element_store(it->first.c_str());
+						class element *elt_ptr = element_store(it->first.c_str());
 						LDBLE coef = it->second;
 						if (strcmp(m_s[j].name, elt_ptr->name) != 0)
 							continue;
@@ -3739,7 +5179,7 @@ Step (from cell 1 to count_cells + 1):
 		{
 			continue;
 		}
-		if (i >= 0 && i <= 1 + count_cells * (1 + stag_data->count_stag))
+		if (i >= 0 && i <= 1 + count_cells * (1 + stag_data.count_stag))
 		{
 			surface_ptr1 = Utilities::Rxn_find(Rxn_surface_map, i);
 			if (surface_ptr1 != NULL)
@@ -4067,7 +5507,7 @@ diff_stag_surf(int mobile_cell)
 	cxxSurface *surface_n2_ptr;
 	std::map<int, cxxSurface> Rxn_temp_surface_map;
 
-	for (ns = 0; ns < stag_data->count_stag; ns++)
+	for (ns = 0; ns < stag_data.count_stag; ns++)
 	{
 
 		i1 = mobile_cell + 1 + ns * count_cells;
@@ -4178,11 +5618,8 @@ diff_stag_surf(int mobile_cell)
 			if (multi_Dflag)
 			{
 				mixf_store *=
-					(cell_data[i1].por <=
-					cell_data[i2].por ? cell_data[i1].por : cell_data[i2].
-					por);
-				mixf_store /= (default_Dw * pow(multi_Dpor, multi_Dn) *
-					multi_Dpor);
+					(cell_data[i1].por <= cell_data[i2].por ? cell_data[i1].por : cell_data[i2].por);
+				mixf_store /= (default_Dw * pow(multi_Dpor, multi_Dn) * multi_Dpor);
 			}
 
 			/* mix in comps with the same charge structure... */
@@ -4198,8 +5635,7 @@ diff_stag_surf(int mobile_cell)
 					for (k1 = 0; k1 < k; k1++)
 					{
 						cxxSurfaceComp *comp_k1_ptr = &(surface_ptr2->Get_surface_comps()[k1]);
-						if (comp_k_ptr->Get_charge_name() ==
-							comp_k1_ptr->Get_charge_name())
+						if (comp_k_ptr->Get_charge_name() == comp_k1_ptr->Get_charge_name())
 						{
 							charge_done = TRUE;
 							break;
@@ -4222,10 +5658,7 @@ diff_stag_surf(int mobile_cell)
 								if (strcmp(comp_k1_ptr->Get_formula().c_str(),
 									comp_k_ptr->Get_formula().c_str()) != 0)
 									continue;
-								Dp1 =
-									comp_k1_ptr->Get_Dw() *
-									pow(cell_data[i1].por,
-									multi_Dn) * viscos_f;
+								Dp1 = comp_k1_ptr->Get_Dw() * pow(cell_data[i1].por, multi_Dn) * viscos_f;
 								break;
 							}
 						}
@@ -4262,8 +5695,7 @@ diff_stag_surf(int mobile_cell)
 					for (k1 = 0; k1 < k; k1++)
 					{
 						cxxSurfaceComp *comp_k1_ptr = &(surface_ptr1->Get_surface_comps()[k1]);
-						if (comp_k_ptr->Get_charge_name() ==
-							comp_k1_ptr->Get_charge_name())
+						if (comp_k_ptr->Get_charge_name() == comp_k1_ptr->Get_charge_name())
 						{
 							charge_done = TRUE;
 							break;
@@ -4275,9 +5707,7 @@ diff_stag_surf(int mobile_cell)
 					/* find diffusion coefficients of surfaces... */
 					if (multi_Dflag)
 					{
-						Dp1 =
-							comp_k_ptr->Get_Dw() *
-							pow(cell_data[i1].por, multi_Dn) * viscos_f;
+						Dp1 = comp_k_ptr->Get_Dw() * pow(cell_data[i1].por, multi_Dn) * viscos_f;
 
 						Dp2 = 0;
 						if (surf2)
@@ -4288,10 +5718,7 @@ diff_stag_surf(int mobile_cell)
 								if (strcmp(comp_k1_ptr->Get_formula().c_str(),
 									comp_k_ptr->Get_formula().c_str()) != 0)
 									continue;
-								Dp2 =
-									comp_k1_ptr->Get_Dw() *
-									pow(cell_data[i2].por,
-									multi_Dn) * viscos_f;
+								Dp2 = comp_k1_ptr->Get_Dw() * pow(cell_data[i2].por, multi_Dn) * viscos_f;
 								break;
 							}
 						}
@@ -4344,14 +5771,14 @@ diff_stag_surf(int mobile_cell)
 		{
 			continue;
 		}
-		if (i >= 0 && i <= 1 + count_cells * (1 + stag_data->count_stag))
+		if (i >= 0 && i <= 1 + count_cells * (1 + stag_data.count_stag))
 		{
 			surface_ptr1 = Utilities::Rxn_find(Rxn_surface_map, i);
-			if (surface_ptr1 != NULL)
-			{
-				Rxn_surface_map[i] = jit->second;
-			}
-			else
+			//if (surface_ptr1 != NULL)
+			//{
+			//	Rxn_surface_map[i] = jit->second;
+			//}
+			//else
 			{
 				//Add to map
 				Rxn_surface_map[i] = jit->second;
@@ -4521,7 +5948,7 @@ viscosity(void)
 	Jones_Dole[6] contains the anion factor, 1 for Cl-, variable for other anions
 	f_z = (z * z + |z|) / 2, the contribution of the ion to mu_x, if z = 0: f_z = mu_x / m_i
 	f_I = variable, depends on d3_i > 1, or d3_i < 1.
-	tc is limited to 200�C.
+	tc is limited to 200 C.
 
 
 	A from Falkenhagen-Dole for a salt:
@@ -4538,7 +5965,7 @@ viscosity(void)
 
 	tc = (tc_x > 200) ? 200 : tc_x;
 
-	for (i = 0; i < count_s_x; i++)
+	for (i = 0; i < (int)this->s_x.size(); i++)
 	{
 		if (s_x[i]->type != AQ && s_x[i]->type > HPLUS)
 			continue;
@@ -4670,7 +6097,7 @@ calc_vm_Cl(void)
 	*/
 	LDBLE V_Cl = 0;
 	LDBLE pb_s = 2600. + patm_x * 1.01325, TK_s = tc_x + 45.15, sqrt_mu = sqrt(mu_x);
-	struct species *s_ptr;
+	class species *s_ptr;
 
 	s_ptr = s_search("Cl-");
 	if (!s_ptr)
@@ -4682,6 +6109,7 @@ calc_vm_Cl(void)
 		V_Cl = s_ptr->logk[vma1] + s_ptr->logk[vma2] / pb_s +
 			(s_ptr->logk[vma3] + s_ptr->logk[vma4] / pb_s) / TK_s -
 			s_ptr->logk[wref] * QBrn;
+
 		/* the ionic strength term * I^0.5... */
 		if (s_ptr->logk[b_Av] < 1e-5)
 			V_Cl += s_ptr->z * s_ptr->z * 0.5 * DH_Av * sqrt_mu;
@@ -4689,7 +6117,7 @@ calc_vm_Cl(void)
 		{
 			/* limit the Debye-Hueckel slope by b... */
 			/* pitzer... */
-			//s_ptr->rxn_x->logk[vm_tc] += s_ptr->z * s_ptr->z * 0.5 * DH_Av *
+			//s_ptr->rxn_x.logk[vm_tc] += s_ptr->z * s_ptr->z * 0.5 * DH_Av *
 			//	log(1 + s_ptr->logk[b_Av] * sqrt(mu_x)) / s_ptr->logk[b_Av];
 			/* extended DH... */
 			V_Cl += s_ptr->z * s_ptr->z * 0.5 * DH_Av *
@@ -4718,3 +6146,38 @@ calc_vm_Cl(void)
 	}
 	return V_Cl;
 }
+/* ---------------------------------------------------------------------- */
+LDBLE Phreeqc::
+flux_mcd(const char* species_name, int option)
+/* ---------------------------------------------------------------------- */
+{
+	class species* s_ptr;
+	double f = 0.0, dum = 0.0;
+	if (state == TRANSPORT && multi_Dflag)
+	{
+		s_ptr = s_search(species_name);
+		if (s_ptr != NULL && s_ptr->in != FALSE && s_ptr->type < EMINUS)
+		{
+			int n = cell_no;
+			std::map<int, std::map<std::string, class J_ij_save> >::iterator
+				j_map_iter = cell_J_ij.find(n);
+			if (j_map_iter != cell_J_ij.end())
+			{
+				std::map<std::string, class J_ij_save>::iterator
+					j_save_iter = j_map_iter->second.find(species_name);
+				if (j_save_iter != j_map_iter->second.end())
+				{
+					if (option == 1)
+					{
+						f = j_save_iter->second.flux_t;
+					}
+					else if (option == 2)
+					{
+						f = j_save_iter->second.flux_c;
+					}
+				}
+			}
+		}
+	}
+	return (f);
+}
diff --git a/utilities.cpp b/utilities.cpp
index 22b45a0a..d7989864 100644
--- a/utilities.cpp
+++ b/utilities.cpp
@@ -6,158 +6,150 @@
 #include "Solution.h"
 #include <time.h>
 
+#if defined(PHREEQCI_GUI)
+#ifdef _DEBUG
+#define new DEBUG_NEW
+#undef THIS_FILE
+static char THIS_FILE[] = __FILE__;
+#endif
+#endif
+
 /* ---------------------------------------------------------------------- */
-int Phreeqc::
-add_elt_list(struct elt_list *elt_list_ptr, LDBLE coef)
+double Phreeqc::
+calc_alk(CReaction& rxn_ref)
 /* ---------------------------------------------------------------------- */
 {
-	struct elt_list *elt_list_ptr1;
-
-	if (elt_list_ptr == NULL)
-		return (OK);
-
-	for (elt_list_ptr1 = elt_list_ptr; elt_list_ptr1->elt != NULL;
-		 elt_list_ptr1++)
-	{
-		if (count_elts >= max_elts)
-		{
-			space((void **) ((void *) &elt_list), count_elts, &max_elts,
-				  sizeof(struct elt_list));
-		}
-		elt_list[count_elts].elt = elt_list_ptr1->elt;
-		elt_list[count_elts].coef = elt_list_ptr1->coef * coef;
-		count_elts++;
-	}
-	return (OK);
-}
-
-/* ---------------------------------------------------------------------- */
-int Phreeqc::
-add_elt_list_multi_surf(struct elt_list *elt_list_ptr, LDBLE coef, struct element *surf_elt_ptr)
-/* ---------------------------------------------------------------------- */
-{
-	struct elt_list *elt_list_ptr1;
-
-	if (elt_list_ptr == NULL || surf_elt_ptr == NULL)
-		return (OK);
-
-	// determine if surf_elt_ptr is first surface
-	bool first_surface = true;
-	for (elt_list_ptr1 = elt_list_ptr; elt_list_ptr1->elt != NULL;
-		elt_list_ptr1++)
-	{
-		if (elt_list_ptr1->elt->master->type == SURF)
-		{
-			if (elt_list_ptr1->elt == surf_elt_ptr)
-			{
-				first_surface = true;
-				break;
-			} 
-			else
-			{
-				first_surface = false;
-				break;
-			}
-		}
-	}
-	if (first_surface)
-	{
-		for (elt_list_ptr1 = elt_list_ptr; elt_list_ptr1->elt != NULL;
-			elt_list_ptr1++)
-		{
-			if (count_elts >= max_elts)
-			{
-				space((void **) ((void *) &elt_list), count_elts, &max_elts,
-					sizeof(struct elt_list));
-			}
-			if (elt_list_ptr1->elt == surf_elt_ptr)
-			{
-				elt_list[count_elts].elt = elt_list_ptr1->elt;
-				elt_list[count_elts].coef = elt_list_ptr1->coef * coef; 
-				count_elts++;
-			}
-			else if (elt_list_ptr1->elt->master->type == SURF)
-			{
-				continue;
-			}
-			else
-			{
-				elt_list[count_elts].elt = elt_list_ptr1->elt;
-				elt_list[count_elts].coef = elt_list_ptr1->coef * coef;
-				count_elts++; 
-			}
-		}
-	}
-	else
-	{
-		for (elt_list_ptr1 = elt_list_ptr; elt_list_ptr1->elt != NULL;
-			elt_list_ptr1++)
-		{
-			if (count_elts >= max_elts)
-			{
-				space((void **) ((void *) &elt_list), count_elts, &max_elts,
-					sizeof(struct elt_list));
-			}
-			if (elt_list_ptr1->elt == surf_elt_ptr)
-			{
-				elt_list[count_elts].elt = elt_list_ptr1->elt;
-				elt_list[count_elts].coef = elt_list_ptr1->coef * coef; 
-				count_elts++;
-			}
-		}
-	}
-	return (OK);
-}
-int Phreeqc::
-add_elt_list(const cxxNameDouble & nd, LDBLE coef)
-/* ---------------------------------------------------------------------- */
-{
-	cxxNameDouble::const_iterator cit = nd.begin();
-	for ( ; cit != nd.end(); cit++)
-	{
-		if (count_elts >= max_elts)
-		{
-			space((void **) ((void *) &elt_list), count_elts, &max_elts,
-				  sizeof(struct elt_list));
-		}
-		elt_list[count_elts].elt = element_store(cit->first.c_str());
-		elt_list[count_elts].coef = cit->second * coef;
-		count_elts++;
-	}
-	return (OK);
-}
-
-/* ---------------------------------------------------------------------- */
-LDBLE Phreeqc::
-calc_alk(struct reaction * rxn_ptr)
-/* ---------------------------------------------------------------------- */
-{
-	int i;
 	LDBLE return_value;
-	struct master *master_ptr;
+	class master* master_ptr;
 
 	return_value = 0.0;
-	for (i = 1; rxn_ptr->token[i].s != NULL; i++)
+	class rxn_token* r_token = &rxn_ref.token[1];
+	while (r_token->s != NULL)
 	{
-		master_ptr = rxn_ptr->token[i].s->secondary;
+		master_ptr = r_token->s->secondary;
 		if (master_ptr == NULL)
 		{
-			master_ptr = rxn_ptr->token[i].s->primary;
+			master_ptr = r_token->s->primary;
 		}
 		if (master_ptr == NULL)
 		{
 			error_string = sformatf(
-					"Non-master species in secondary reaction, %s.",
-					rxn_ptr->token[0].s->name);
+				"Non-master species in secondary reaction, %s.",
+				rxn_ref.token[0].s->name);
 			error_msg(error_string, CONTINUE);
 			input_error++;
 			break;
 		}
-		return_value += rxn_ptr->token[i].coef * master_ptr->alk;
+		return_value += r_token->coef * master_ptr->alk;
+		r_token++;
 	}
 	return (return_value);
+}/* ---------------------------------------------------------------------- */
+double Phreeqc::
+calc_delta_v(CReaction& r_ref, bool phase)
+/* ---------------------------------------------------------------------- */
+{
+	/* calculate delta_v from molar volumes */
+	double d_v = 0.0;
+	if (phase)
+	{
+		/* for phases: reactants have coef's < 0, products have coef's > 0, v.v. for species */
+		for (size_t i = 1; r_ref.Get_tokens()[i].s; i++)
+		{
+			if (!r_ref.Get_tokens()[i].s)
+				continue;
+			d_v += r_ref.Get_tokens()[i].coef * r_ref.Get_tokens()[i].s->logk[vm_tc];
+		}
+	}
+	else
+	{
+		for (size_t i = 0; r_ref.token[i].name /*|| r_ptr->token[i].s*/; i++)
+		{
+			if (!r_ref.Get_tokens()[i].s)
+				continue;
+			d_v -= r_ref.Get_tokens()[i].coef * r_ref.Get_tokens()[i].s->logk[vm_tc];
+		}
+	}
+	return d_v;
 }
+/* ---------------------------------------------------------------------- */
+LDBLE Phreeqc::
+calc_dielectrics(LDBLE tc, LDBLE pa)
+/* ---------------------------------------------------------------------- */
+{
+	/* Relative dielectric constant of pure water, eps as a function of (P, T)
+	   Bradley and Pitzer, 1979, JPC 83, 1599.
+	   (newer data in Fernandez et al., 1995, JPCRD 24, 33,
+				  and Fernandez et al., 1997, JPCRD 26, 1125, show its correctness)
+	   + d(eps)/d(P), Debye-Hueckel A and B, and Av (for Av, see Pitzer et al., 1984, JPCRD 13, p. 4)
+	*/
+	if (llnl_temp.size() > 0) return OK;
+	if (tc > 350.)
+	{
+		tc = 350.;
+	}
+	LDBLE T = tc + 273.15;
+	LDBLE u1 = 3.4279e2, u2 = -5.0866e-3, u3 = 9.469e-7, u4 = -2.0525,
+		u5 = 3.1159e3, u6 = -1.8289e2, u7 = -8.0325e3, u8 = 4.2142e6,
+		u9 = 2.1417;
+	LDBLE d1000 = u1 * exp(T * (u2 + T * u3)); // relative dielectric constant at 1000 bar
+	LDBLE c = u4 + u5 / (u6 + T);
+	LDBLE b = u7 + u8 / T + u9 * T;
+	LDBLE pb = pa * 1.01325; // pa in bar
+	eps_r = d1000 + c * log((b + pb) / (b + 1e3)); // relative dielectric constant
+	if (eps_r <= 0)
+	{
+		eps_r = 10.;
+		warning_msg("Relative dielectric constant is negative.\nTemperature is out of range of parameterization.");
+	}
 
+	/* qe^2 / (eps_r * kB * T) = 4.803204e-10**2 / 1.38065e-16 / (eps_r * T)
+							   = 1.671008e-3 (esu^2 / (erg/K)) / (eps_r * T) */
+	LDBLE e2_DkT = 1.671008e-3 / (eps_r * T);
+
+	DH_B = sqrt(8 * pi * AVOGADRO * e2_DkT * rho_0 / 1e3);  // Debye length parameter, 1/cm(mol/kg)^-0.5
+
+	DH_A = DH_B * e2_DkT / (2. * LOG_10); //(mol/kg)^-0.5
+
+	/* A0 in pitzer */
+	if (pitzer_model || sit_model)
+	{
+		A0 = DH_B * e2_DkT / 6.0;
+		if (pitzer_model && aphi != NULL)
+		{
+			calc_pitz_param(aphi, T, 298.15);
+			A0 = aphi->p;
+		}
+	}
+
+	/* Debye-Hueckel limiting slope = DH_B *  e2_DkT * RT * (d(ln(eps_r)) / d(P) - compressibility) */
+	DH_Av = DH_B * e2_DkT * R_LITER_ATM * 1e3 * T * (c / (b + pb) * 1.01325 / eps_r - kappa_0 / 3.); // (cm3/mol)(mol/kg)^-0.5
+
+	DH_B /= 1e8; // kappa, 1/Angstrom(mol/kg)^-0.5
+
+	/* the Born functions, * 41.84 to give molal volumes in cm3/mol... */
+	ZBrn = (-1 / eps_r + 1.0) * 41.84004;
+	QBrn = c / (b + pb) / eps_r / eps_r * 41.84004;
+	/* dgdP from subroutine gShok2 in supcrt92, g is neglected here (at tc < 300)...
+	   and, dgdP is small. Better, adapt Wref to experimental Vm's */
+	dgdP = 0;
+	//if (tc > 150 && rho_0 < 1.0)
+	//{
+	//	LDBLE sc[7] = {1, -0.2037662e+01,  0.5747000e-02, -0.6557892e-05,
+	//				0.6107361e+01, -0.1074377e-01,  0.1268348e-04};
+	//	LDBLE csc[4] = {1, 0.3666666e+02, -0.1504956e-9,   0.5017997e-13};
+	//	LDBLE sa = sc[1] + tc * (sc[2] + tc * sc[3]);
+	//	LDBLE sb = sc[4] + tc * (sc[5] + tc * sc[6]);
+
+	//	dgdP = - sa * sb * pow(1.0 - rho_0, sb - 1.0) * rho_0 * kappa_0 / 1.01325;
+
+	//	LDBLE ft = pow((tc - 155.0)/300.0, 4.8) + csc[1] * pow((tc - 155.0)/300.0, 16.0);
+	//	LDBLE dfdP   = ft * (-3.0 * csc[2] * pow(1000.0 - pb, 2) - 4.0 * csc[3] * pow(1000.0 - pb, 3)); 
+	//	dgdP -= dfdP;
+	//}
+
+	return (OK);
+}
 /* ---------------------------------------------------------------------- */
 LDBLE Phreeqc::
 calc_rho_0(LDBLE tc, LDBLE pa)
@@ -167,13 +159,16 @@ calc_rho_0(LDBLE tc, LDBLE pa)
         Wagner and Pruss, 2002, JPCRD 31, 387, eqn. 2.6, along the saturation pressure line +
 		interpolation 0 - 300 oC, 0.006 - 1000 atm...
     */
+	if (llnl_temp.size() > 0) return OK;
 	if (tc > 350.)
 	{
 		if (need_temp_msg < 1)
 		{
 			std::ostringstream w_msg;
-			w_msg << "Fitting range for density of pure water is 0-300 C.\n";
-			w_msg << "Using temperature of 350 C for density and dielectric calculation.";
+			w_msg << "Fitting range for dielectric constant of pure water is 0-350 C.\n";
+			w_msg << "Fitting range for density along the saturation pressure line is 0-374 C,\n";
+			w_msg << "                         for higher pressures up to 1000 atm    0-300 C.\n";
+			w_msg << "Using temperature of 350 C for dielectric and density calculation.";
 			warning_msg(w_msg.str().c_str());
 			need_temp_msg++;
 		}
@@ -213,84 +208,6 @@ calc_rho_0(LDBLE tc, LDBLE pa)
 
 	return (rho_0 / 1e3);
 }
-/* ---------------------------------------------------------------------- */
-LDBLE Phreeqc::
-calc_dielectrics(LDBLE tc, LDBLE pa)
-/* ---------------------------------------------------------------------- */
-{
-	/* Relative dielectric constant of pure water, eps as a function of (P, T)
-       Bradley and Pitzer, 1979, JPC 83, 1599.
-	   (newer data in Fernandez et al., 1995, JPCRD 24, 33,
-	              and Fernandez et al., 1997, JPCRD 26, 1125, show its correctness)
-	   + d(eps)/d(P), Debye-Hueckel A and B, and Av (for Av, see Pitzer et al., 1984, JPCRD 13, p. 4)
-    */
-	if (tc > 350.)
-	{
-		tc = 350.;
-	}
-	LDBLE T = tc + 273.15; 
-    LDBLE u1 = 3.4279e2, u2 = -5.0866e-3, u3 = 9.469e-7, u4 = -2.0525,
-		u5 = 3.1159e3, u6 = -1.8289e2,  u7 = -8.0325e3, u8 = 4.2142e6,
-		u9 = 2.1417;
-    LDBLE d1000 = u1 * exp(T * (u2 + T * u3)); // relative dielectric constant at 1000 bar
-    LDBLE c = u4 + u5 / (u6 + T);
-    LDBLE b = u7 + u8 / T + u9 * T;
-	LDBLE pb = pa * 1.01325; // pa in bar
-    eps_r = d1000 + c * log((b + pb) / (b + 1e3)); // relative dielectric constant
-	if (eps_r <= 0)
-	{
-		eps_r = 10.;
-		warning_msg("Relative dielectric constant is negative.\nTemperature is out of range of parameterization.");
-	}
-
-	/* qe^2 / (eps_r * kB * T) = 4.803204e-10**2 / 1.38065e-16 / (eps_r * T)
-	                           = 1.671008e-3 (esu^2 / (erg/K)) / (eps_r * T) */
-	LDBLE e2_DkT = 1.671008e-3 / (eps_r * T);
-
-	DH_B = sqrt(8 * pi * AVOGADRO * e2_DkT * rho_0 / 1e3);  // Debye length parameter, 1/cm(mol/kg)^-0.5
-
-	DH_A = DH_B * e2_DkT / (2. * LOG_10); //(mol/kg)^-0.5
-
-	/* A0 in pitzer */
-	if (pitzer_model || sit_model)
-	{
-		A0 = DH_B * e2_DkT / 6.0;
-		if (pitzer_model && aphi != NULL)
-		{
-			calc_pitz_param(aphi, T, 298.15);
-			A0 = aphi->p;
-		}
-	}
-
-	/* Debye-Hueckel limiting slope = DH_B *  e2_DkT * RT * (d(ln(eps_r)) / d(P) - compressibility) */
-	DH_Av = DH_B * e2_DkT * R_LITER_ATM * 1e3 * T * (c / (b + pb) * 1.01325 / eps_r - kappa_0 / 3.); // (cm3/mol)(mol/kg)^-0.5
-
-	DH_B /= 1e8; // kappa, 1/Angstrom(mol/kg)^-0.5
-
-	/* the Born functions, * 41.84 to give molal volumes in cm3/mol... */
-	ZBrn = (- 1 / eps_r + 1.0) * 41.84004;
-	QBrn = c / (b + pb) / eps_r / eps_r * 41.84004;
-	/* dgdP from subroutine gShok2 in supcrt92, g is neglected here (at tc < 300)...
-	   and, dgdP is small. Better, adapt Wref to experimental Vm's */
-	dgdP = 0;
-	//if (tc > 150 && rho_0 < 1.0)
-	//{
-	//	LDBLE sc[7] = {1, -0.2037662e+01,  0.5747000e-02, -0.6557892e-05,
-	//				0.6107361e+01, -0.1074377e-01,  0.1268348e-04};
-	//	LDBLE csc[4] = {1, 0.3666666e+02, -0.1504956e-9,   0.5017997e-13};
-	//	LDBLE sa = sc[1] + tc * (sc[2] + tc * sc[3]);
-	//	LDBLE sb = sc[4] + tc * (sc[5] + tc * sc[6]);
-
-	//	dgdP = - sa * sb * pow(1.0 - rho_0, sb - 1.0) * rho_0 * kappa_0 / 1.01325;
-
-	//	LDBLE ft = pow((tc - 155.0)/300.0, 4.8) + csc[1] * pow((tc - 155.0)/300.0, 16.0);
-	//	LDBLE dfdP   = ft * (-3.0 * csc[2] * pow(1000.0 - pb, 2) - 4.0 * csc[3] * pow(1000.0 - pb, 3)); 
-	//	dgdP -= dfdP;
-	//}
-
-	return (OK);
-}
-
 
 /* ---------------------------------------------------------------------- */
 int Phreeqc::
@@ -312,13 +229,13 @@ compute_gfw(const char *string, LDBLE * gfw)
 
 	int i;
 	char token[MAX_LENGTH];
-	char *ptr;
+	const char* cptr;
 
 	count_elts = 0;
 	paren_count = 0;
 	strcpy(token, string);
-	ptr = token;
-	if (get_elts_in_species(&ptr, 1.0) == ERROR)
+	cptr = token;
+	if (get_elts_in_species(&cptr, 1.0) == ERROR)
 	{
 		return (ERROR);
 	}
@@ -337,16 +254,16 @@ compute_gfw(const char *string, LDBLE * gfw)
 
 /* ---------------------------------------------------------------------- */
 int Phreeqc::
-copy_token(char *token_ptr, char **ptr, int *length)
+copy_token(char *token_ptr, const char **cptr, int *length)
 /* ---------------------------------------------------------------------- */
 {
 /*
- *   Copies from **ptr to *token_ptr until first space is encountered.
+ *   Copies from **cptr to *token_ptr until first space is encountered.
  *
  *   Arguments:
  *      *token_ptr  output, place to store token
  *
- *     **ptr        input, character string to read token from
+ *     **cptr        input, character string to read token from
  *                  output, next position after token
  *
  *       length     output, length of token
@@ -364,8 +281,8 @@ copy_token(char *token_ptr, char **ptr, int *length)
 /*
  *   Read to end of whitespace
  */
-	while (isspace((int) (c = **ptr)))
-		(*ptr)++;
+	while (isspace((int) (c = **cptr)))
+		(*cptr)++;
 /*
  *   Check what we have
  */
@@ -393,39 +310,30 @@ copy_token(char *token_ptr, char **ptr, int *length)
  *   Begin copying to token
  */
 	i = 0;
-	while ((!isspace((int) (c = **ptr))) &&
+	while ((!isspace((int) (c = **cptr))) &&
 		   /*              c != ',' && */
 		   c != ';' && c != '\0')
 	{
 		token_ptr[i] = c;
-		(*ptr)++;
+		(*cptr)++;
 		i++;
 	}
 	token_ptr[i] = '\0';
 	*length = i;
-#ifdef PHREEQ98
-	if ((return_value == DIGIT) && (strstr(token_ptr, ",") != NULL))
-	{
-		error_string = sformatf(
-				"Commas are not allowed as decimal separator: %s.",
-				token_ptr);
-		error_msg(error_string, CONTINUE);
-	}
-#endif
 	return (return_value);
 }
 /* ---------------------------------------------------------------------- */
 int Phreeqc::
-copy_token(std::string &token, char **ptr)
+copy_token(std::string &token, const char **cptr)
 /* ---------------------------------------------------------------------- */
 {
 /*
- *   Copies from **ptr to *token until first space is encountered.
+ *   Copies from **cptr to *token until first space is encountered.
  *
  *   Arguments:
  *      &token_ptr  output, place to store token
  *
- *     **ptr        input, character string to read token from
+ *     **cptr        input, character string to read token from
  *                  output, next position after token
  *
  *   Returns:
@@ -442,8 +350,8 @@ copy_token(std::string &token, char **ptr)
  *   Read to end of whitespace
  */
 	token.clear();
-	while (isspace((int) (c = **ptr)))
-		(*ptr)++;
+	while (isspace((int) (c = **cptr)))
+		(*cptr)++;
 /*
  *   Check what we have
  */
@@ -472,116 +380,19 @@ copy_token(std::string &token, char **ptr)
  */
 	char c_char[2];
 	c_char[1] = '\0';
-	while ((!isspace((int) (c = **ptr))) &&
+	while ((!isspace((int) (c = **cptr))) &&
 		   /*              c != ',' && */
 		   c != ';' && c != '\0')
 	{
 		c_char[0] = c;
 		token.append(c_char);
-		(*ptr)++;
+		(*cptr)++;
 	}
-#ifdef PHREEQ98
-	if ((return_value == DIGIT) && (strstr(token_ptr, ",") != NULL))
-	{
-		error_string = sformatf(
-				"Commas are not allowed as decimal separator: %s.",
-				token_ptr);
-		error_msg(error_string, CONTINUE);
-	}
-#endif
 	return (return_value);
 }
-#if defined PHREEQ98 
 /* ---------------------------------------------------------------------- */
 int Phreeqc::
-copy_title(char *token_ptr, char **ptr, int *length)
-/* ---------------------------------------------------------------------- */
-{
-/*
- *   Copies from **ptr to *token_ptr until first space or comma is encountered.
- *
- *   Arguments:
- *      *token_ptr  output, place to store token
- *
- *     **ptr        input, character string to read token from
- *                  output, next position after token
- *
- *       length     output, length of token
- *
- *   Returns:
- *      UPPER,
- *      LOWER,
- *      DIGIT,
- *      EMPTY,
- *      UNKNOWN.
- */
-	int i, return_value;
-	char c;
-	int Quote = FALSE;
-
-/*
- *   Read to end of whitespace
- */
-	while (isspace((int) (c = **ptr)) || (c == ',') || (c == '"'))
-	{
-		if (c == '"')
-			Quote = TRUE;
-		(*ptr)++;
-	}
-/*
- *   Check what we have
- */
-	if (isupper((int) c) || c == '[')
-	{
-		return_value = UPPER;
-	}
-	else if (islower((int) c))
-	{
-		return_value = LOWER;
-	}
-	else if (isdigit((int) c) || c == '.' || c == '-')
-	{
-		return_value = DIGIT;
-	}
-	else if (c == '\0')
-	{
-		return_value = EMPTY;
-	}
-	else
-	{
-		return_value = UNKNOWN;
-	}
-/*
- *   Begin copying to token
- */
-	i = 0;
-	if (Quote == TRUE)
-	{
-		while (((int) (c = **ptr) != '"') && c != '\0')
-		{
-			token_ptr[i] = c;
-			(*ptr)++;
-			i++;
-		}
-	}
-	else
-	{
-		while ((!isspace((int) (c = **ptr))) &&
-			   c != ',' && c != ';' && c != '\0')
-		{
-			token_ptr[i] = c;
-			(*ptr)++;
-			i++;
-		}
-	}
-	token_ptr[i] = '\0';
-	*length = i;
-	return (return_value);
-}
-#endif
-/* ---------------------------------------------------------------------- */
-int Phreeqc::
-dup_print(const char *ptr, int emphasis)
+dup_print(const char* cptr, int emphasis)
 /* ---------------------------------------------------------------------- */
 {
 /*
@@ -590,42 +401,24 @@ dup_print(const char *ptr, int emphasis)
  *   a row of dashes before and after the character string.
  *
  */
-	int l, i;
-	char *dash;
+	int l;
 
 	if (pr.headings == FALSE)
 		return (OK);
-#ifdef PHREEQ98
-	if ((CreateToC == TRUE) && (AutoLoadOutputFile == TRUE))
-	{
-		if (strstr(ptr, "Reading") == ptr)
-			AddToCEntry((char *) ptr, 1, outputlinenr);
-		else if (strstr(ptr, "Beginning") == ptr)
-			AddToCEntry((char *) ptr, 2, outputlinenr);
-		else if ((strstr(ptr, "TITLE") != ptr) && (strstr(ptr, "End") != ptr))
-			AddToCEntry((char *) ptr, 3, outputlinenr);
-	}
-#endif
-	std::string save_in(ptr);
-	l = (int) strlen(ptr);
-	dash = (char *) PHRQ_malloc((size_t) (l + 2) * sizeof(char));
-	if (dash == NULL)
-		malloc_error();
+	std::string save_in(cptr);
+	l = (int) strlen(cptr);
 	if (emphasis == TRUE)
 	{
-		for (i = 0; i < l; i++)
-			dash[i] = '-';
-		dash[i] = '\0';
-		output_msg(sformatf("%s\n%s\n%s\n\n", dash, save_in.c_str(), dash));
-		log_msg(sformatf("%s\n%s\n%s\n\n", dash, save_in.c_str(), dash));
+		std::string dash;
+		dash.resize(l, '-');
+		output_msg(sformatf("%s\n%s\n%s\n\n", dash.c_str(), save_in.c_str(), dash.c_str()));
+		log_msg(sformatf("%s\n%s\n%s\n\n", dash.c_str(), save_in.c_str(), dash.c_str()));
 	}
 	else
 	{
 		output_msg(sformatf("%s\n\n", save_in.c_str()));
 		log_msg(sformatf("%s\n\n", save_in.c_str()));
 	}
-	dash = (char *) free_check_null(dash);
-
 	return (OK);
 }
 
@@ -656,7 +449,7 @@ free_check_null(void *ptr)
 
 /* ---------------------------------------------------------------------- */
 int Phreeqc::
-get_token(char **eqnaddr, char *string, LDBLE * l_z, int *l)
+get_token(const char** eqnaddr, std::string& string, LDBLE* l_z, int* l)
 /* ---------------------------------------------------------------------- */
 /*
  *   Function finds next species in equation, coefficient has already
@@ -678,101 +471,88 @@ get_token(char **eqnaddr, char *string, LDBLE * l_z, int *l)
 	int i, j;
 	int ltoken, lcharge;
 	char c;
-	char *ptr, *ptr1, *rest;
+	const char* cptr, * ptr1, * rest;
 	char charge[MAX_LENGTH];
 
+	string.clear();
 	rest = *eqnaddr;
-	ptr = *eqnaddr;
+	cptr = *eqnaddr;
 	i = 0;
-/*
- *   Find end of token or begining of charge
- */
-	while (((c = *ptr) != '+') && (c != '-') && (c != '=') && (c != '\0'))
+	/*
+	 *   Find end of token or begining of charge
+	 */
+	while (((c = *cptr) != '+') && (c != '-') && (c != '=') && (c != '\0'))
 	{
-		string[i++] = c;
+		string.push_back(c);
+		i++;
 		if (c == '[')
 		{
-			ptr++;
-			while ((c = *ptr) != ']')
+			cptr++;
+			while ((c = *cptr) != ']')
 			{
 				if (c == '\0')
 				{
 					error_string = sformatf(
-							"No final bracket \"]\" for element name, %s.",
-							string);
+						"No final bracket \"]\" for element name, %s.",
+						string.c_str());
 					error_msg(error_string, CONTINUE);
 					return (ERROR);
 				}
-				string[i++] = c;
-				if (i >= MAX_LENGTH)
-				{
-					output_msg(sformatf(
-							   "Species name greater than MAX_LENGTH (%d) characters.\n%s\n",
-							   MAX_LENGTH, string));
-					return (ERROR);
-				}
-				ptr++;
+				string.push_back(c);
+				i++;
+				cptr++;
 			}
-			string[i++] = c;
+			string.push_back(c);
+			i++;
 		}
 
-		/* check for overflow of space */
-		if (i >= MAX_LENGTH)
-		{
-			output_msg(sformatf(
-					   "Species name greater than MAX_LENGTH (%d) characters.\n%s\n",
-					   MAX_LENGTH, string));
-			return (ERROR);
-		}
-		ptr++;
+		cptr++;
 	}
-	string[i] = '\0';
 	ltoken = i;
-/*
- *   Check for an empty string
- */
+	/*
+	 *   Check for an empty string
+	 */
 	if (i == 0)
 	{
-		error_string = sformatf( "NULL string detected in get_token, %s.", rest);
+		error_string = sformatf("NULL string detected in get_token, %s.", rest);
 		error_msg(error_string, CONTINUE);
 		return (ERROR);
 	}
-/*
- *   End of token is = or \0, charge is zero
- */
+	/*
+	 *   End of token is = or \0, charge is zero
+	 */
 	if (c == '=' || c == '\0')
 	{
-		*eqnaddr = ptr;
+		*eqnaddr = cptr;
 		lcharge = 0;
 		*l_z = 0.0;
 	}
 	else
 	{
-/*
- *   Copy characters into charge until next species or end is detected
- */
+		/*
+		 *   Copy characters into charge until next species or end is detected
+		 */
 		j = 0;
-		ptr1 = ptr;
-		while ((isalpha((int) (c = *ptr1)) == FALSE) &&
-			   (c != '(') &&
-			   (c != ')') &&
-			   (c != ']') && (c != '[') && (c != '=') && (c != '\0'))
+		ptr1 = cptr;
+		while ((isalpha((int)(c = *ptr1)) == FALSE) &&
+			(c != '(') &&
+			(c != ')') &&
+			(c != ']') && (c != '[') && (c != '=') && (c != '\0'))
 		{
 			charge[j++] = c;
 			/* error if no more space */
 			if (j >= MAX_LENGTH)
 			{
-				error_msg
-					("The charge on a species has exceeded MAX_LENGTH characters.",
-					 CONTINUE);
+				error_msg("The charge on a species has exceeded MAX_LENGTH characters.",
+					CONTINUE);
 				return (ERROR);
 			}
 			ptr1++;
 		}
-/*
- *   Go back to last + or - if not end of side,
- *   everything before the last + or - in charge is part of the charge
- */
+		/*
+		 *   Go back to last + or - if not end of side,
+		 *   everything before the last + or - in charge is part of the charge
+		 */
 		if ((c != '=') && (c != '\0'))
 		{
 			while (((c = *ptr1) != '+') && (c != '-'))
@@ -784,12 +564,12 @@ get_token(char **eqnaddr, char *string, LDBLE * l_z, int *l)
 		charge[j] = '\0';
 		lcharge = j;
 		*eqnaddr = ptr1;
-/*
- *   Charge has been written, now need to check if charge has legal format
- */
+		/*
+		 *   Charge has been written, now need to check if charge has legal format
+		 */
 		if (get_charge(charge, l_z) == OK)
 		{
-			strcat(string, charge);
+			string.append(charge);
 		}
 		else
 		{
@@ -871,9 +651,9 @@ parse_couple(char *token)
  *    order.
  */
 	int e1, e2, p1, p2;
-	char *ptr;
-	char elt1[MAX_LENGTH], elt2[MAX_LENGTH], paren1[MAX_LENGTH],
-		paren2[MAX_LENGTH];
+	const char* cptr;
+	std::string elt1, elt2;
+	char paren1[MAX_LENGTH], paren2[MAX_LENGTH];
 
 	if (strcmp_nocase_arg1(token, "pe") == 0)
 	{
@@ -881,9 +661,9 @@ parse_couple(char *token)
 		return (OK);
 	}
 	while (replace("+", "", token) == TRUE);
-	ptr = token;
-	get_elt(&ptr, elt1, &e1);
-	if (*ptr != '(')
+	cptr = token;
+	get_elt(&cptr, elt1, &e1);
+	if (*cptr != '(')
 	{
 		error_string = sformatf( "Element name must be followed by "
 				"parentheses in redox couple, %s.", token);
@@ -894,10 +674,10 @@ parse_couple(char *token)
 	paren_count = 1;
 	paren1[0] = '(';
 	p1 = 1;
-	while (*ptr != '\0')
+	while (*cptr != '\0')
 	{
-		ptr++;
-		if (*ptr == '/' || *ptr == '\0')
+		cptr++;
+		if (*cptr == '/' || *cptr == '\0')
 		{
 			error_string = sformatf(
 					"End of line or  " "/"
@@ -905,17 +685,17 @@ parse_couple(char *token)
 			error_msg(error_string, CONTINUE);
 			return (ERROR);
 		}
-		paren1[p1++] = *ptr;
-		if (*ptr == '(')
+		paren1[p1++] = *cptr;
+		if (*cptr == '(')
 			paren_count++;
-		if (*ptr == ')')
+		if (*cptr == ')')
 			paren_count--;
 		if (paren_count == 0)
 			break;
 	}
 	paren1[p1] = '\0';
-	ptr++;
-	if (*ptr != '/')
+	cptr++;
+	if (*cptr != '/')
 	{
 		error_string = sformatf( " " "/" " must follow parentheses "
 				"ending first half of redox couple, %s.", token);
@@ -923,16 +703,16 @@ parse_couple(char *token)
 		parse_error++;
 		return (ERROR);
 	}
-	ptr++;
-	get_elt(&ptr, elt2, &e2);
-	if (strcmp(elt1, elt2) != 0)
+	cptr++;
+	get_elt(&cptr, elt2, &e2);
+	if (strcmp(elt1.c_str(), elt2.c_str()) != 0)
 	{
 		error_string = sformatf( "Redox couple must be two redox states "
 				"of the same element, %s.", token);
 		error_msg(error_string, CONTINUE);
 		return (ERROR);
 	}
-	if (*ptr != '(')
+	if (*cptr != '(')
 	{
 		error_string = sformatf( "Element name must be followed by "
 				"parentheses in redox couple, %s.", token);
@@ -943,10 +723,10 @@ parse_couple(char *token)
 	paren2[0] = '(';
 	paren_count = 1;
 	p2 = 1;
-	while (*ptr != '\0')
+	while (*cptr != '\0')
 	{
-		ptr++;
-		if (*ptr == '/' || *ptr == '\0')
+		cptr++;
+		if (*cptr == '/' || *cptr == '\0')
 		{
 			error_string = sformatf( "End of line or " "/" " encountered"
 					" before end of parentheses, %s.", token);
@@ -954,10 +734,10 @@ parse_couple(char *token)
 			return (ERROR);
 		}
 
-		paren2[p2++] = *ptr;
-		if (*ptr == '(')
+		paren2[p2++] = *cptr;
+		if (*cptr == '(')
 			paren_count++;
-		if (*ptr == ')')
+		if (*cptr == ')')
 			paren_count--;
 		if (paren_count == 0)
 			break;
@@ -965,18 +745,18 @@ parse_couple(char *token)
 	paren2[p2] = '\0';
 	if (strcmp(paren1, paren2) < 0)
 	{
-		strcpy(token, elt1);
+		strcpy(token, elt1.c_str());
 		strcat(token, paren1);
 		strcat(token, "/");
-		strcat(token, elt2);
+		strcat(token, elt2.c_str());
 		strcat(token, paren2);
 	}
 	else if (strcmp(paren1, paren2) > 0)
 	{
-		strcpy(token, elt2);
+		strcpy(token, elt2.c_str());
 		strcat(token, paren2);
 		strcat(token, "/");
-		strcat(token, elt1);
+		strcat(token, elt1.c_str());
 		strcat(token, paren1);
 	}
 	else
@@ -997,10 +777,6 @@ print_centered(const char *string)
 	int i, l, l1, l2;
 	char token[MAX_LENGTH];
 
-#ifdef PHREEQ98
-	if ((CreateToC == TRUE) && (AutoLoadOutputFile == TRUE))
-		AddToCEntry((char *) string, 4, outputlinenr);
-#endif
 	l = (int) strlen(string);
 	l1 = (79 - l) / 2;
 	l2 = 79 - l - l1;
@@ -1044,7 +820,7 @@ replace(const char *str1, const char *str2, char *str)
  *      FALSE    if string was not replaced
  */
 	int l, l1, l2;
-	char *ptr_start;
+	char* ptr_start;
 
 	ptr_start = strstr(str, str1);
 /*
@@ -1069,7 +845,14 @@ replace(const char *str1, const char *str2, char *str)
 	memcpy(ptr_start, str2, l2);
 	return (TRUE);
 }
-
+void Phreeqc::
+replace(std::string &stds, const char* str1, const char* str2)
+{
+	size_t pos;
+	while ((pos = stds.find(str1)) != std::string::npos) {
+		stds.replace(pos, 1, str2);
+	}
+}
 /* ---------------------------------------------------------------------- */
 void Phreeqc::
 space(void **ptr, int i, int *max, int struct_size)
@@ -1176,7 +959,7 @@ str_tolower(char *str)
 /*
  *   Replaces string, str, with same string, lower case
  */
-	char *ptr;
+	char* ptr;
 	ptr = str;
 	while (*ptr != '\0')
 	{
@@ -1193,7 +976,7 @@ str_toupper(char *str)
 /*
  *   Replaces string, str, with same string, lower case
  */
-	char *ptr;
+	char* ptr;
 	ptr = str;
 	while (*ptr != '\0')
 	{
@@ -1220,7 +1003,10 @@ strcmp_nocase(const char *str1, const char *str2)
 		return (-1);
 	return (1);
 }
-
+void Phreeqc::str_tolower(std::string &name)
+{
+	std::transform(name.begin(), name.end(), name.begin(), tolower);
+}
 /* ---------------------------------------------------------------------- */
 int Phreeqc::
 strcmp_nocase_arg1(const char *str1, const char *str2)
@@ -1258,7 +1044,7 @@ string_duplicate(const char *token)
 #if !defined(NDEBUG) && defined(WIN32_MEMORY_DEBUG)
 	str = (char *) _malloc_dbg((size_t) (l + 1) * sizeof(char), _NORMAL_BLOCK, szFileName, nLine);
 #else
-	str = (char *) PHRQ_malloc((size_t) (l + 1) * sizeof(char));
+	str = (char *) PHRQ_malloc(((size_t)l + 1) * sizeof(char));
 #endif
 
 	if (str == NULL)
@@ -1266,54 +1052,7 @@ string_duplicate(const char *token)
 	strcpy(str, token);
 	return (str);
 }
-#ifdef HASH
-/* ---------------------------------------------------------------------- */
-const char * Phreeqc::
-string_hsave(const char *str)
-/* ---------------------------------------------------------------------- */
-{
-/*
- *      Save character string str
- *
- *      Arguments:
- *         str   input string to save.
- *
- *      Returns:
- *         starting address of saved string (str)
- */
-	std::hash_map<std::string, std::string *>::const_iterator it;
-	it = strings_hash.find(str);
-	if (it != strings_hash.end())
-	{
-		return (it->second->c_str());
-	}
 
-	std::string *stdstr = new std::string(str);
-	strings_map[*stdstr] = stdstr;
-	return(stdstr->c_str());
-}
-/* ---------------------------------------------------------------------- */
-void Phreeqc::
-strings_hash_clear()
-/* ---------------------------------------------------------------------- */
-{
-/*
- *      Save character string str
- *
- *      Arguments:
- *         str   input string to save.
- *
- *      Returns:
- *         starting address of saved string (str)
- */
-	std::hash_map<std::string, std::string *>::iterator it;
-	for (it = strings_hash.begin(); it != strings_hash.end(); it++)
-	{
-		delete it->second;
-	}
-	strings_hash.clear();
-}
-#else
 /* ---------------------------------------------------------------------- */
 const char * Phreeqc::
 string_hsave(const char *str)
@@ -1328,6 +1067,7 @@ string_hsave(const char *str)
  *      Returns:
  *         starting address of saved string (str)
  */
+	if (str == NULL) return (NULL);
 	std::map<std::string, std::string *>::const_iterator it;
 	it = strings_map.find(str);
 	if (it != strings_map.end())
@@ -1339,7 +1079,6 @@ string_hsave(const char *str)
 	strings_map[*stdstr] = stdstr;
 	return(stdstr->c_str());
 }
-#endif
 /* ---------------------------------------------------------------------- */
 void Phreeqc::
 strings_map_clear()
@@ -1393,12 +1132,6 @@ status(int count, const char *str, bool rk_string)
 	char spin_str[2];
 	clock_t t2;
 
-#ifdef PHREEQ98
-	if (ProcessMessages)
-		ApplicationProcessMessages();
-	if (stop_calculations == TRUE)
-		error_msg("Execution canceled by user.", STOP);
-#endif
 	if (pr.status == FALSE || phast == TRUE)
 		return (OK);
 
@@ -1513,7 +1246,7 @@ status(int count, const char *str, bool rk_string)
 			}
 			else
 			{
-				screen_string = sformatf("%-15s%-27s%1s%37s", sim_str, state_str, spin_str, stdstr.c_str());
+				screen_string = sformatf("%-15s%-27s%1s%45s", sim_str, state_str, spin_str, stdstr.c_str());
 				status_string = screen_string;
 			}
 		}
@@ -1533,334 +1266,8 @@ status(int count, const char *str, bool rk_string)
 	return (OK);
 }
 #endif /*PHREEQCI_GUI */
-/*
-** Dynamic hashing, after CACM April 1988 pp 446-457, by Per-Ake Larson.
-** Coded into C, with minor code improvements, and with hsearch(3) interface,
-** by ejp@ausmelb.oz, Jul 26, 1988: 13:16;
-** also, hcreate/hdestroy routines added to simulate hsearch(3).
-**
-** These routines simulate hsearch(3) and family, with the important
-** difference that the hash table is dynamic - can grow indefinitely
-** beyond its original size (as supplied to hcreate()).
-**
-** Performance appears to be comparable to that of hsearch(3).
-** The 'source-code' options referred to in hsearch(3)'s 'man' page
-** are not implemented; otherwise functionality is identical.
-**
-** Compilation controls:
-** DEBUG controls some informative traces, mainly for debugging.
-** HASH_STATISTICS causes HashAccesses and HashCollisions to be maintained;
-** when combined with DEBUG, these are displayed by hdestroy().
-**
-** Problems & fixes to ejp@ausmelb.oz. WARNING: relies on pre-processor
-** concatenation property, in probably unnecessary code 'optimisation'.
-** Esmond Pitt, Austec (Asia/Pacific) Ltd
-** ...!uunet.UU.NET!munnari!ausmelb!ejp,ejp@ausmelb.oz
-*/
-
 # include	<assert.h>
 
-/*
-** Fast arithmetic, relying on powers of 2,
-** and on pre-processor concatenation property
-*/
-
-/* rewrote to remove MUL and DIV */
-# define MOD(x,y)		((x) & ((y)-1))
-
-/*
-** Local data
-*/
-
-#ifdef HASH_STATISTICS
- long HashAccesses, HashCollisions;
-#endif
-
-/*
-** Code
-*/
-
-int Phreeqc::
-hcreate_multi(unsigned Count, HashTable ** HashTable_ptr)
-{
-	int i;
-	HashTable *Table;
-	/*
-	 ** Adjust Count to be nearest higher power of 2,
-	 ** minimum SegmentSize, then convert into segments.
-	 */
-	i = SegmentSize;
-	while (i < (int) Count)
-		i <<= 1;
-/*    Count = DIV(i,SegmentSize); */
-	Count = ((i) >> (SegmentSizeShift));
-
-	Table = (HashTable *) PHRQ_calloc(sizeof(HashTable), 1);
-	*HashTable_ptr = Table;
-
-	if (Table == NULL)
-		return (0);
-	/*
-	 ** resets are redundant - done by calloc(3)
-	 **
-	 Table->SegmentCount = Table->p = Table->KeyCount = 0;
-	 */
-	/*
-	 ** Allocate initial 'i' segments of buckets
-	 */
-	for (i = 0; i < (int) Count; i++)
-	{
-		Table->Directory[i] =
-			(Segment *) PHRQ_calloc(sizeof(Segment), SegmentSize);
-		if (Table->Directory[i] == NULL)
-		{
-			hdestroy_multi(Table);
-			return (0);
-		}
-		Table->SegmentCount++;
-	}
-/*    Table->maxp = MUL(Count,SegmentSize); */
-	Table->maxp = (short) ((Count) << (SegmentSizeShift));
-	Table->MinLoadFactor = 1;
-	Table->MaxLoadFactor = DefaultMaxLoadFactor;
-#ifdef HASH_STATISTICS
-	HashAccesses = HashCollisions = 0;
-#endif
-	return (1);
-}
-
-void Phreeqc::
-hdestroy_multi(HashTable * Table)
-{
-	int i, j;
-	Segment *seg;
-	Element *p, *q;
-
-	if (Table != NULL)
-	{
-		for (i = 0; i < Table->SegmentCount; i++)
-		{
-			/* test probably unnecessary        */
-			if ((seg = Table->Directory[i]) != NULL)
-			{
-				for (j = 0; j < SegmentSize; j++)
-				{
-					p = seg[j];
-					while (p != NULL)
-					{
-						q = p->Next;
-						PHRQ_free((void *) p);
-						p = q;
-					}
-				}
-				PHRQ_free(Table->Directory[i]);
-			}
-		}
-		PHRQ_free(Table);
-		/*      Table = NULL; */
-	}
-}
-
-ENTRY * Phreeqc::
-hsearch_multi(HashTable * Table, ENTRY item, ACTION action)
-/* ACTION       FIND/ENTER	*/
-{
-	Address h;
-	Segment *CurrentSegment;
-	int SegmentIndex;
-	int SegmentDir;
-	Segment *p, q;
-
-	assert(Table != NULL);		/* Kinder really than return(NULL);     */
-#ifdef HASH_STATISTICS
-	HashAccesses++;
-#endif
-	h = Hash_multi(Table, item.key);
-/*    SegmentDir = DIV(h,SegmentSize); */
-	SegmentDir = ((h) >> (SegmentSizeShift));
-	SegmentIndex = MOD(h, SegmentSize);
-	/*
-	 ** valid segment ensured by Hash()
-	 */
-	CurrentSegment = Table->Directory[SegmentDir];
-	assert(CurrentSegment != NULL);	/* bad failure if tripped       */
-	p = &CurrentSegment[SegmentIndex];
-	q = *p;
-	/*
-	 ** Follow collision chain
-	 */
-	while (q != NULL && strcmp(q->Key, item.key))
-	{
-		p = &q->Next;
-		q = *p;
-#ifdef HASH_STATISTICS
-		HashCollisions++;
-#endif
-	}
-	if (q != NULL				/* found        */
-		|| action == FIND		/* not found, search only       */
-		)
-	{
-		return ((ENTRY *) q);
-	}
-	else if ((q = (Element *) PHRQ_calloc(sizeof(Element), 1)) == NULL)
-	{
-		malloc_error();
-	}
-	*p = q;						/* link into chain      */
-	/*
-	 ** Initialize new element
-	 */
-	q->Key = item.key;
-	q->Data = (char *) item.data;
-	/*
-	 ** cleared by calloc(3)
-	 q->Next = NULL;
-	 */
-	/*
-	 ** Table over-full?
-	 */
-/*    if (++Table->KeyCount / MUL(Table->SegmentCount,SegmentSize) > Table->MaxLoadFactor) */
-	if (++Table->KeyCount / ((Table->SegmentCount) << (SegmentSizeShift)) >
-		Table->MaxLoadFactor)
-		ExpandTable_multi(Table);	/* doesn`t affect q     */
-	return ((ENTRY *) q);
-}
-
-/*
-** Internal routines
-*/
-
- Address Phreeqc::
-Hash_multi(HashTable * Table, const char *Key)
-{
-	Address h, address;
-	register unsigned char *k = (unsigned char *) Key;
-
-	h = 0;
-	/*
-	 ** Convert string to integer
-	 */
-	while (*k)
-		h = h * Prime1 ^ (*k++ - ' ');
-	h %= Prime2;
-	address = MOD(h, Table->maxp);
-	if (address < (unsigned long) Table->p)
-		address = MOD(h, (Table->maxp << 1));	/* h % (2*Table->maxp)  */
-	return (address);
-}
-
-void Phreeqc::
-ExpandTable_multi(HashTable * Table)
-{
-	Address NewAddress;
-	int OldSegmentIndex, NewSegmentIndex;
-	int OldSegmentDir, NewSegmentDir;
-	Segment *OldSegment, *NewSegment;
-	Element *Current, **Previous, **LastOfNew;
-
-/*    if (Table->maxp + Table->p < MUL(DirectorySize,SegmentSize)) */
-	if (Table->maxp + Table->p < ((DirectorySize) << (SegmentSizeShift)))
-	{
-		/*
-		 ** Locate the bucket to be split
-		 */
-/*	OldSegmentDir = DIV(Table->p,SegmentSize); */
-		OldSegmentDir = ((Table->p) >> (SegmentSizeShift));
-		OldSegment = Table->Directory[OldSegmentDir];
-		OldSegmentIndex = MOD(Table->p, SegmentSize);
-		/*
-		 ** Expand address space; if necessary create a new segment
-		 */
-		NewAddress = Table->maxp + Table->p;
-/*	NewSegmentDir = DIV(NewAddress,SegmentSize); */
-		NewSegmentDir = ((NewAddress) >> (SegmentSizeShift));
-		NewSegmentIndex = MOD(NewAddress, SegmentSize);
-		if (NewSegmentIndex == 0)
-		{
-			Table->Directory[NewSegmentDir] =
-				(Segment *) PHRQ_calloc(sizeof(Segment), SegmentSize);
-			if (Table->Directory[NewSegmentDir] == NULL)
-			{
-				malloc_error();
-			}
-		}
-		NewSegment = Table->Directory[NewSegmentDir];
-		/*
-		 ** Adjust state variables
-		 */
-		Table->p++;
-		if (Table->p == Table->maxp)
-		{
-			Table->maxp <<= 1;	/* Table->maxp *= 2     */
-			Table->p = 0;
-		}
-		Table->SegmentCount++;
-		/*
-		 ** Relocate records to the new bucket
-		 */
-		Previous = &OldSegment[OldSegmentIndex];
-		Current = *Previous;
-		LastOfNew = &NewSegment[NewSegmentIndex];
-		*LastOfNew = NULL;
-		while (Current != NULL)
-		{
-			if (Hash_multi(Table, Current->Key) == NewAddress)
-			{
-				/*
-				 ** Attach it to the end of the new chain
-				 */
-				*LastOfNew = Current;
-				/*
-				 ** Remove it from old chain
-				 */
-				*Previous = Current->Next;
-				LastOfNew = &Current->Next;
-				Current = Current->Next;
-				*LastOfNew = NULL;
-			}
-			else
-			{
-				/*
-				 ** leave it on the old chain
-				 */
-				Previous = &Current->Next;
-				Current = Current->Next;
-			}
-		}
-	}
-}
-
-
-void Phreeqc::
-free_hash_strings(HashTable * Table)
-{
-	int i, j;
-	Segment *seg;
-	Element *p, *q;
-
-	if (Table != NULL)
-	{
-		for (i = 0; i < Table->SegmentCount; i++)
-		{
-			/* test probably unnecessary        */
-			if ((seg = Table->Directory[i]) != NULL)
-			{
-				for (j = 0; j < SegmentSize; j++)
-				{
-					p = seg[j];
-					while (p != NULL)
-					{
-						q = p->Next;
-						p->Data = (char *) free_check_null((void *) p->Data);
-						p = q;
-					}
-				}
-			}
-		}
-	}
-}
-
 /* ---------------------------------------------------------------------- */
 int Phreeqc::
 string_trim(char *str)
@@ -1878,7 +1285,7 @@ string_trim(char *str)
  *      EMPTY    if string is all whitespace
  */
 	int i, l, start, end, length;
-	char *ptr_start;
+	char* ptr_start;
 
 	l = (int) strlen(str);
 	/*
@@ -1912,6 +1319,22 @@ string_trim(char *str)
 
 	return (TRUE);
 }
+void Phreeqc::string_trim_left(std::string& str)
+{
+	const std::string& chars = "\t\n ";
+	str.erase(0, str.find_first_not_of(chars));
+}
+void Phreeqc::string_trim_right(std::string& str)
+{
+	const std::string& chars = "\t\n ";
+	str.erase(str.find_last_not_of(chars) + 1);
+}
+void Phreeqc::string_trim(std::string& str)
+{
+	const std::string& chars = "\t\n ";
+	str.erase(0, str.find_first_not_of(chars));
+	str.erase(str.find_last_not_of(chars) + 1);
+}
 
 /* ---------------------------------------------------------------------- */
 int Phreeqc::
@@ -1965,7 +1388,7 @@ string_trim_left(char *str)
  *      EMPTY    if string is all whitespace
  */
 	int i, l, start, end, length;
-	char *ptr_start;
+	char* ptr_start;
 
 	l = (int) strlen(str);
 	/*
@@ -2012,10 +1435,11 @@ string_pad(const char *str, int i)
 	max = l;
 	if (l < i)
 		max = i;
-	str_ptr = (char *) PHRQ_malloc((size_t) ((max + 1) * sizeof(char)));
+	str_ptr = (char *) PHRQ_malloc((((size_t)max + 1) * sizeof(char)));
 	if (str_ptr == NULL)
 		malloc_error();
-	strcpy(str_ptr, str);
+	else
+		strcpy(str_ptr, str);
 	if (i > l)
 	{
 		for (j = l; j < i; j++)
@@ -2026,29 +1450,6 @@ string_pad(const char *str, int i)
 	}
 	return (str_ptr);
 }
-
-/* ---------------------------------------------------------------------- */
-void Phreeqc::
-zero_double(LDBLE * target, int n)
-/* ---------------------------------------------------------------------- */
-{
-	int i;
-
-	if (n > zeros_max)
-	{
-		zeros = (LDBLE *) PHRQ_realloc(zeros, (size_t) (n * sizeof(LDBLE)));
-		if (zeros == NULL)
-			malloc_error();
-		for (i = zeros_max; i < n; i++)
-		{
-			zeros[i] = 0.0;
-		}
-		zeros_max = n;
-	}
-	memcpy((void *) target, (void *) zeros, (size_t) (n * sizeof(LDBLE)));
-	return;
-}
-
 /* ---------------------------------------------------------------------- */
 int Phreeqc::
 get_input_errors()

From a330bc51e33350cf81008c29742fe570fae074da Mon Sep 17 00:00:00 2001
From: Darth Vader <darth@empire.com>
Date: Sun, 31 Oct 2021 18:57:52 +0000
Subject: [PATCH 023/384] Squashed 'phreeqcpp/' changes from 2243d25..7e50e98

7e50e98 Merge commit 'df6addc21acd81411e81b36a9daf373b10cba255'
df6addc Squashed 'common/' changes from 077abe0..013c822
5bc41df git subtree pull now squashes

git-subtree-dir: phreeqcpp
git-subtree-split: 7e50e9840fd9a15a541345f02fbcbfed5b09dd8e
---
 .gitlab-ci.yml | 4 +++-
 1 file changed, 3 insertions(+), 1 deletion(-)

diff --git a/.gitlab-ci.yml b/.gitlab-ci.yml
index 25c56f8c..9c8a9fed 100644
--- a/.gitlab-ci.yml
+++ b/.gitlab-ci.yml
@@ -1,6 +1,7 @@
 #
 # https://code.chs.usgs.gov/coupled/subtrees/phreeqc3-src
 # SRC 2020-12-02T18:39:55-07:00
+# SRC 2021-10-31T12:53:15-06:00  -- changed pull to squash -- HEAD:2243d25babbc524e7875b3d591bb6b91c4399a95
 #
 image: ${CI_REGISTRY}/coupled/containers/buildpack-deps:bionic-scm
 
@@ -72,7 +73,8 @@ subtree-sync:
       export GIT_EDITOR=true
 
       for remote in "${!urls[@]}"; do
-        git_subtree "pull" "${prefixes[$remote]}" "$remote" "${urls[$remote]}"
+        # git_subtree "pull" "${prefixes[$remote]}" "$remote" "${urls[$remote]}"
+        git subtree pull --prefix "${prefixes[$remote]}" --squash "${urls[$remote]}" master
       done
 
       for remote in "${!urls[@]}"; do

From 3765e0cf266655280d362cdf5de35c25892959b6 Mon Sep 17 00:00:00 2001
From: Darth Vader <darth@empire.com>
Date: Sun, 31 Oct 2021 19:41:44 +0000
Subject: [PATCH 024/384] Squashed 'phreeqcpp/' changes from 7e50e98..a377818

a377818 Merge remote-tracking branch 'usgs-coupled/master'
7c3d060 Merged remote-tracking branch 'origin/master'
c6e8aea Fixed DIFF_C and SETDIFF_C. Updated RELEASE.txt
942dc22 Replace (+ with ( for dealing with Fe(+3, so that [Fe+2] is still a legitimate element name

git-subtree-dir: phreeqcpp
git-subtree-split: a3778180a1d258bdccda2d2e3ec1a745f4738c77
---
 basicsubs.cpp     | 8 ++++----
 common/Parser.cxx | 2 +-
 tidy.cpp          | 2 +-
 utilities.cpp     | 7 ++++---
 4 files changed, 10 insertions(+), 9 deletions(-)

diff --git a/basicsubs.cpp b/basicsubs.cpp
index 758112f9..a21f34d5 100644
--- a/basicsubs.cpp
+++ b/basicsubs.cpp
@@ -195,7 +195,7 @@ diff_c(const char *species_name)
 		g = s_ptr->dw;
 		if (s_ptr->dw_t)
 				g *= exp(s_ptr->dw_t / tk_x - s_ptr->dw_t / 298.15);
-		g *= viscos_0_25 / viscos;
+		g *= viscos_0_25 / viscos * tk_x / 298.15;
 	}
 	else
 	{
@@ -218,7 +218,7 @@ setdiff_c(const char *species_name, double d)
 		g = s_ptr->dw;
 		if (s_ptr->dw_t)
 				g *= exp(s_ptr->dw_t / tk_x - s_ptr->dw_t / 298.15);
-		g *= viscos_0_25 / viscos;
+		g *= viscos_0_25 / viscos * tk_x / 298.15;;
 	}
 	else
 	{
@@ -2457,7 +2457,7 @@ total(const char *total_name)
 		return (total_o_x / mass_water_aq_x);
 	}
 	std::string noplus = total_name;
-	replace(noplus, "+", "");
+	replace(noplus, "(+", "(");
 	master_ptr = master_bsearch(noplus.c_str());
 	t = 0.0;
 	if (master_ptr == NULL)
@@ -2528,7 +2528,7 @@ total_mole(const char *total_name)
 		return (total_o_x);
 	}
 	std::string noplus = total_name;
-	replace(noplus, "+", "");
+	replace(noplus, "(+", "(");
 	master_ptr = master_bsearch(noplus.c_str());
 	t = 0.0;
 	if (master_ptr == NULL)
diff --git a/common/Parser.cxx b/common/Parser.cxx
index db7d3556..4f6665ae 100644
--- a/common/Parser.cxx
+++ b/common/Parser.cxx
@@ -899,7 +899,7 @@ CParser::STATUS_TYPE CParser::parse_couple(std::string & token)
 		return PARSER_OK;
 	}
 
-	while (Utilities::replace("+", "", token));
+	while (Utilities::replace("(+", "(", token));
 
 	std::string::iterator ptr = token.begin();
 	std::string elt1;
diff --git a/tidy.cpp b/tidy.cpp
index 4c95089b..1c9c0884 100644
--- a/tidy.cpp
+++ b/tidy.cpp
@@ -1825,7 +1825,7 @@ tidy_punch(void)
 		{
 			std::pair< std::string, void *> &pair_ptr = current_selected_output->Get_totals()[i];
 			std::string noplus = pair_ptr.first;
-			replace(noplus, "+", "");
+			replace(noplus, "(+", "(");
 			pair_ptr.second = master_bsearch(noplus.c_str());
 		}
 
diff --git a/utilities.cpp b/utilities.cpp
index d7989864..67a030ee 100644
--- a/utilities.cpp
+++ b/utilities.cpp
@@ -660,7 +660,7 @@ parse_couple(char *token)
 		str_tolower(token);
 		return (OK);
 	}
-	while (replace("+", "", token) == TRUE);
+	while (replace("(+", "(", token) == TRUE);
 	cptr = token;
 	get_elt(&cptr, elt1, &e1);
 	if (*cptr != '(')
@@ -848,9 +848,10 @@ replace(const char *str1, const char *str2, char *str)
 void Phreeqc::
 replace(std::string &stds, const char* str1, const char* str2)
 {
-	size_t pos;
+	size_t pos, l;
+	l = strlen(str1);
 	while ((pos = stds.find(str1)) != std::string::npos) {
-		stds.replace(pos, 1, str2);
+		stds.replace(pos, l, str2);
 	}
 }
 /* ---------------------------------------------------------------------- */

From e26566584588855e782e2ab4cdd467984a185890 Mon Sep 17 00:00:00 2001
From: Darth Vader <darth@empire.com>
Date: Sun, 31 Oct 2021 19:42:50 +0000
Subject: [PATCH 025/384] Squashed 'phreeqcpp/' changes from a377818..a376a40

a376a40 Merge commit '9e3623356a6be908d7e8b120ecf07c6dceb00d92'
9e36233 Squashed 'common/' changes from 013c822..fb03f6a

git-subtree-dir: phreeqcpp
git-subtree-split: a376a40fa91d71c45a6cc75d6af94e5838ca5060

From e52222e9fd82aa1f1abfe06e8e43f2d3452cc8ee Mon Sep 17 00:00:00 2001
From: David Parkhurst <dlparkhurst@gmail.com>
Date: Sun, 7 Nov 2021 21:29:23 -0700
Subject: [PATCH 026/384] added change note concerning change in surface
 related to phase coming into existence

---
 RELEASE.TXT | 6 ++++++
 1 file changed, 6 insertions(+)

diff --git a/RELEASE.TXT b/RELEASE.TXT
index 7e50ee9d..69b7d8c0 100644
--- a/RELEASE.TXT
+++ b/RELEASE.TXT
@@ -1,4 +1,10 @@
 Version @PHREEQC_VER@: @PHREEQC_DATE@
+  	----------------
+	November 7, 2021
+	----------------
+	PHREEQC: Modified the initial guess for the potential terms
+	when a surface related to a phase comes into existence; that is
+	when the phase begins to precipitate. 
 
   	----------------
 	October 25, 2021

From 754ea3a9bc11cd1f7d350ff217bdb3dcd3af3d97 Mon Sep 17 00:00:00 2001
From: Darth Vader <darth@empire.com>
Date: Tue, 9 Nov 2021 01:59:31 +0000
Subject: [PATCH 027/384] Squashed 'phreeqcpp/' changes from a376a40..40f9a93

40f9a93 phase_compare is obsolete
1a07c70 remove qsort for phases, elements, and species
23dd4ac merging Merge branch 'master' into surf_related
bf534d5 changed -10 to -15 for estimate of surface charge la
404aa0f changed -5 to -10 for estimating related surface activity

git-subtree-dir: phreeqcpp
git-subtree-split: 40f9a93535eea4367f6be8a2ecb9da4a9a0172a7
---
 Phreeqc.h      |  2 ++
 model.cpp      |  2 +-
 structures.cpp |  4 ++--
 tidy.cpp       | 41 +++++++++++++++++++++++++++++++----------
 4 files changed, 36 insertions(+), 13 deletions(-)

diff --git a/Phreeqc.h b/Phreeqc.h
index 7e4e0c7d..605f72f7 100644
--- a/Phreeqc.h
+++ b/Phreeqc.h
@@ -851,7 +851,9 @@ public:
 	class master* surface_get_psi_master(const char* name, int plane);
 	//
 	class phase* phase_bsearch(const char* cptr, int* j, int print);
+#ifdef OBSOLETE
 	static int phase_compare(const void* ptr1, const void* ptr2);
+#endif
 	int phase_delete(int i);
 	class phase* phase_store(const char* name);
 	//
diff --git a/model.cpp b/model.cpp
index 1d31226a..35a98ff2 100644
--- a/model.cpp
+++ b/model.cpp
@@ -3361,7 +3361,7 @@ reset(void)
 					}
 					if (old_moles <= 0 && x[i]->moles > 0)
 					{
-						x[i]->master[0]->s->la = log10(x[i]->moles) - 5.;
+						x[i]->master[0]->s->la = log10(x[i]->moles) - 15.;
 					}
 				}
 				else if (comp_ptr->Get_phase_name().size() > 0)
diff --git a/structures.cpp b/structures.cpp
index ac1eaa40..1580f0ae 100644
--- a/structures.cpp
+++ b/structures.cpp
@@ -1080,7 +1080,7 @@ phase_alloc(void)
 	phase_init(phase_ptr);
 	return (phase_ptr);
 }
-
+#ifdef OBSOLETE
 /* ---------------------------------------------------------------------- */
 int Phreeqc::
 phase_compare(const void *ptr1, const void *ptr2)
@@ -1094,7 +1094,7 @@ phase_compare(const void *ptr1, const void *ptr2)
 	phase_ptr2 = *(const class phase **) ptr2;
 	return (strcmp_nocase(phase_ptr1->name, phase_ptr2->name));
 }
-
+#endif
 /* ---------------------------------------------------------------------- */
 int Phreeqc::
 phase_compare_string(const void *ptr1, const void *ptr2)
diff --git a/tidy.cpp b/tidy.cpp
index 1c9c0884..71280107 100644
--- a/tidy.cpp
+++ b/tidy.cpp
@@ -155,18 +155,39 @@ tidy_model(void)
  *   Sort arrays
  */
 
-/* species */
 	if (new_model == TRUE)
 	{
-		if (s.size() > 1) qsort(&s[0], s.size(), sizeof(class species *), s_compare);
-
-/* master species */
-		if (master.size() > 1) qsort(&master[0], master.size(), sizeof(class master *), master_compare);
-/* elements */
-		if (elements.size() > 1) qsort(&elements[0], elements.size(), sizeof(class element *), element_compare);
-/* phases */
-		if (phases.size() > 1) qsort(&phases[0], phases.size(), sizeof(class phase *), phase_compare);
-
+		/* species */
+		if (s.size() > 1) //qsort(&s[0], s.size(), sizeof(class species*), s_compare);
+		{
+			s.clear();
+			std::map<std::string, class species*>::iterator it;
+			for (it = species_map.begin(); it != species_map.end(); it++)
+			{
+				s.push_back(it->second);
+			}
+		}
+		/* master species */
+		if (master.size() > 1) qsort(&master[0], master.size(), sizeof(class master*), master_compare);
+		/* elements */
+		if (elements.size() > 1) //qsort(&elements[0], elements.size(), sizeof(class element*), element_compare);
+		{
+			elements.clear();
+			std::map<std::string, class element*>::iterator it;
+			for (it = elements_map.begin(); it != elements_map.end(); it++)
+			{
+				elements.push_back(it->second);
+			}
+		}		/* phases */
+		if (phases.size() > 1) //qsort(&phases[0], phases.size(), sizeof(class phase *), phase_compare);
+		{
+			phases.clear();
+			std::map<std::string, class phase*>::iterator it;
+			for (it = phases_map.begin(); it != phases_map.end(); it++)
+			{
+				phases.push_back(it->second);
+			}
+		}
 	}
 
 /* named_log_k */

From a321fbd61bc1901e82e5404f928bef35f679c94f Mon Sep 17 00:00:00 2001
From: David Parkhurst <dlparkhurst@gmail.com>
Date: Sat, 27 Nov 2021 13:26:12 -0700
Subject: [PATCH 028/384] fixed ranges in ADVECTION, added test case
 advect_ranges, fixed RELEASE.TXT

---
 RELEASE.TXT | 13 +++++++++++++
 1 file changed, 13 insertions(+)

diff --git a/RELEASE.TXT b/RELEASE.TXT
index 69b7d8c0..318273ab 100644
--- a/RELEASE.TXT
+++ b/RELEASE.TXT
@@ -1,4 +1,17 @@
 Version @PHREEQC_VER@: @PHREEQC_DATE@
+  	-----------------
+	November 27, 2021
+	-----------------
+	PHREEQC: Fixed a recently introduced bug in the options 
+	-print_cells and -punch_cells of the ADVECTION data block. 
+	Ranges of cells using "-", such as
+	
+	ADVECTION
+	-punch_cells 1-10 11 12-20
+	
+	were not read properly. Ranges of cells are now read 
+	correctly.
+
   	----------------
 	November 7, 2021
 	----------------

From 8f2558798f15927fa58343a43c7c14295986ae45 Mon Sep 17 00:00:00 2001
From: Darth Vader <darth@empire.com>
Date: Mon, 29 Nov 2021 15:18:33 +0000
Subject: [PATCH 029/384] Squashed 'phreeqcpp/' changes from 40f9a93..7cda4a7

7cda4a7 fixed ranges in ADVECTION, added test case advect_ranges, fixed RELEASE.TXT
f1ab542 unused variables

git-subtree-dir: phreeqcpp
git-subtree-split: 7cda4a7dee0f79a9093614a0b07a9b1ba0ab7ff2
---
 Phreeqc.h     |   2 +
 model.cpp     |   1 -
 read.cpp      | 100 ++++++++++++++++++++++++++++++++++++++++++--------
 sit.cpp       |   2 -
 transport.cpp |   2 +-
 5 files changed, 88 insertions(+), 19 deletions(-)

diff --git a/Phreeqc.h b/Phreeqc.h
index 605f72f7..dd414fb2 100644
--- a/Phreeqc.h
+++ b/Phreeqc.h
@@ -646,6 +646,8 @@ public:
 	int read_input(void);
 	int* read_list_ints_range(const char** ptr, int* count_ints, int positive,
 		int* int_list);
+	int read_list_ints_range(const char** cptr, bool positive, std::vector<int>& int_list);
+
 	int read_log_k_only(const char* cptr, LDBLE* log_k);
 	int read_t_c_only(const char* cptr, LDBLE* t_c);
 	int read_p_c_only(const char* cptr, LDBLE* p_c);
diff --git a/model.cpp b/model.cpp
index 35a98ff2..9bebfc87 100644
--- a/model.cpp
+++ b/model.cpp
@@ -5558,7 +5558,6 @@ numerical_jacobian(void)
 	cxxGasPhase* gas_phase_ptr = use.Get_gas_phase_ptr();
 	std::vector<class phase*> phase_ptrs;
 	std::vector<class phase> base_phases;
-	double base_mass_water_bulk_x = 0, base_moles_h2o = 0;
 	cxxGasPhase base_gas_phase;
 	cxxSurface base_surface;
 
diff --git a/read.cpp b/read.cpp
index 4ade4fe4..ba2a0b1c 100644
--- a/read.cpp
+++ b/read.cpp
@@ -2506,6 +2506,86 @@ read_list_ints_range(const char **cptr, int *count_ints, int positive, int *int_
 	}
 	return (int_list);
 }
+/* ---------------------------------------------------------------------- */
+int Phreeqc::
+read_list_ints_range(const char** cptr, bool positive, std::vector<int> &int_list)
+/* ---------------------------------------------------------------------- */
+{
+	/*
+	 *   Reads a list of int numbers until end of line is reached or
+	 *   an int cannot be read from a token.
+	 *
+	 *      Arguments:
+	 *	 cptr    entry: points to line to read from
+	 *		exit:  points to next non-int token or end of line
+	 *
+	 *	 count_ints entry: number of ints already in list
+	 *
+	 *	 positive  entry: if TRUE, expects to read only positive integers
+	 *
+	 *      Returns:
+	 *	 pointer to a list of count_ints ints
+	 */
+	char token[MAX_LENGTH];
+	int value, value1, value2;
+	int i, l;
+	const char* cptr_save;
+	int count_start = (int)int_list.size();
+
+	cptr_save = *cptr;
+	while (copy_token(token, cptr, &l) != EMPTY)
+	{
+		if (sscanf(token, "%d", &value) == 1)
+		{
+			/* Read an integer */
+			int_list.push_back(value);
+			if (value <= 0 && positive)
+			{
+				error_msg("Expected an integer greater than zero.", CONTINUE);
+				error_msg(line_save, CONTINUE);
+				input_error++;
+			}
+			/* Read range of integers */
+			if (replace("-", " ", token) == TRUE)
+			{
+				if (sscanf(token, "%d %d", &value1, &value2) != 2)
+				{
+					error_msg("Expected an integer range n-m.", CONTINUE);
+					error_msg(line_save, CONTINUE);
+					input_error++;
+				}
+				else if (value2 < value1)
+				{
+					error_msg("Expected an integer range n-m, with n <= m.",
+						CONTINUE);
+					error_msg(line_save, CONTINUE);
+					input_error++;
+				}
+				else if (value2 <= 0 && positive == TRUE)
+				{
+					error_msg("Expected an integer greater than zero.",
+						CONTINUE);
+					error_msg(line_save, CONTINUE);
+					input_error++;
+				}
+				else
+				{
+					for (i = value1 + 1; i <= value2; i++)
+					{
+						int_list.push_back(i);
+					}
+				}
+			}
+			cptr_save = *cptr;
+		}
+		else
+		{
+			*cptr = cptr_save;
+			break;
+		}
+	}
+	return ((int )int_list.size() - count_start);
+}
 
 /* ---------------------------------------------------------------------- */
 bool Phreeqc::
@@ -7131,18 +7211,13 @@ read_advection(void)
 		case 2:				/* print */
 		case 5:				/* print_cells */
 		{
-			std::istringstream iss(next_char);
-			int idummy;
-			while (iss >> idummy)
-			{
-				print_temp.push_back(idummy);
-			}
+			(void)read_list_ints_range(&next_char, false, print_temp);
 			opt_save = 2;
 		}
 		break;
 		case 3:				/* selected_output */
-		case 11:				/* selected_output_frequency */
-		case 12:				/* punch_frequency */
+		case 11:			/* selected_output_frequency */
+		case 12:			/* punch_frequency */
 			(void)sscanf(next_char, "%d", &punch_ad_modulus);
 			opt_save = OPTION_DEFAULT;
 			if (punch_ad_modulus <= 0)
@@ -7154,15 +7229,10 @@ read_advection(void)
 			}
 			break;
 		case 4:				/* punch */
-		case 14:				/* punch_cells */
+		case 14:			/* punch_cells */
 		case 6:				/* selected_cells */
 		{
-			std::istringstream iss(next_char);
-			int idummy;
-			while (iss >> idummy)
-			{
-				punch_temp.push_back(idummy);
-			}
+			(void) read_list_ints_range(&next_char, false, punch_temp);
 			opt_save = 4;
 			break;
 		}
diff --git a/sit.cpp b/sit.cpp
index 8f213e98..8e9c4e8c 100644
--- a/sit.cpp
+++ b/sit.cpp
@@ -962,10 +962,8 @@ jacobian_sit(void)
 	std::vector<double> base;
 	LDBLE d, d1, d2;
 	int i, j;
-	cxxGasPhase* gas_phase_ptr = use.Get_gas_phase_ptr();
 	std::vector<class phase*> phase_ptrs;
 	std::vector<class phase> base_phases;
-	double base_mass_water_bulk_x = 0, base_moles_h2o = 0;
 	cxxGasPhase base_gas_phase;
 	cxxSurface base_surface;
 Restart:
diff --git a/transport.cpp b/transport.cpp
index 88f33a29..19ffe8a5 100644
--- a/transport.cpp
+++ b/transport.cpp
@@ -6152,7 +6152,7 @@ flux_mcd(const char* species_name, int option)
 /* ---------------------------------------------------------------------- */
 {
 	class species* s_ptr;
-	double f = 0.0, dum = 0.0;
+	double f = 0.0;
 	if (state == TRANSPORT && multi_Dflag)
 	{
 		s_ptr = s_search(species_name);

From 37a63bcf44e319cea0465322ac36fd73beed6769 Mon Sep 17 00:00:00 2001
From: Darth Vader <darth@empire.com>
Date: Fri, 28 Jan 2022 22:13:23 +0000
Subject: [PATCH 030/384] Squashed 'phreeqcpp/' changes from 7cda4a7..ba27ef1

ba27ef1 Tony fix to transport

git-subtree-dir: phreeqcpp
git-subtree-split: ba27ef1db0232a4147914025795a6dd3b6ba60f7
---
 transport.cpp | 2 ++
 1 file changed, 2 insertions(+)

diff --git a/transport.cpp b/transport.cpp
index 19ffe8a5..32e0e0a8 100644
--- a/transport.cpp
+++ b/transport.cpp
@@ -2751,6 +2751,8 @@ diffuse_implicit(LDBLE DDt, int stagnant)
 
 					std::map<int, std::map<std::string, class J_ij_save> >::iterator
 						cell_iter = cell_J_ij.find(i);
+					if (cell_iter == cell_J_ij.end())
+						continue;
 					std::map< std::string, class J_ij_save >::iterator
 						s_iter = cell_iter->second.find(sol_D[1].spec[cp].name);
 					s_iter->second.flux_c = ct[i].J_ij[cp].tot1;

From e0b04393edfc68bc3bf689e45b4196b165a1ab0a Mon Sep 17 00:00:00 2001
From: Darth Vader <darth@empire.com>
Date: Fri, 25 Mar 2022 16:36:54 +0000
Subject: [PATCH 031/384] Squashed 'phreeqcpp/' changes from ba27ef1..8715a91

8715a91 fixed MacInnes in warning msg

git-subtree-dir: phreeqcpp
git-subtree-split: 8715a91e401b61cf8ab5e3482e97ae26becf114b
---
 pitzer.cpp | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/pitzer.cpp b/pitzer.cpp
index 0b5db899..f2b6a92f 100644
--- a/pitzer.cpp
+++ b/pitzer.cpp
@@ -214,7 +214,7 @@ pitzer_tidy(void)
 	if (mcb0 == NULL && mcb1 == NULL && mcc0 == NULL && ICON == TRUE)
 	{
 		error_string = sformatf(
-				"No KCl interaction parameters, turning off MacInnis scaling.");
+				"No KCl interaction parameters, turning off MacInnes scaling.");
 		warning_msg(error_string);
 		ICON = FALSE;
 	}

From b674cfe5e8bb3c67617054ecaba65beb78b0c240 Mon Sep 17 00:00:00 2001
From: "Charlton, Scott R" <charlton@usgs.gov>
Date: Fri, 6 Jan 2023 19:05:16 -0700
Subject: [PATCH 032/384] Fixing up ctests for cdash

---
 CMakeLists.txt | 80 +++++++++++++++++++++++++++++---------------------
 1 file changed, 46 insertions(+), 34 deletions(-)

diff --git a/CMakeLists.txt b/CMakeLists.txt
index ddd47824..46fcfe2e 100644
--- a/CMakeLists.txt
+++ b/CMakeLists.txt
@@ -1,3 +1,5 @@
+cmake_minimum_required (VERSION 3.9)
+
 SET(phreeqc_EXAMPLES
 co2.tsv
 ex1
@@ -52,7 +54,7 @@ else()
 endif()
 
 #
-# copy tsv files to output directories
+# copy tsv files to build directories for testing
 #
 
 # ex2b.tsv
@@ -108,167 +110,177 @@ configure_file (
   "co2.tsv"
   "co2.tsv"
   )
-  
+
 #
 # run examples for testing
 #
 
 # ex1
-add_test(NAME ex1
+add_test(NAME examples.ex1
 COMMAND $<TARGET_FILE:phreeqc> ${PROJECT_SOURCE_DIR}/examples/ex1 ex1.out ${PROJECT_SOURCE_DIR}/database/phreeqc.dat ex1.log
 )
 
 # ex2
-add_test(NAME ex2
+add_test(NAME examples.ex2
 COMMAND $<TARGET_FILE:phreeqc> ${PROJECT_SOURCE_DIR}/examples/ex2 ex2.out ${PROJECT_SOURCE_DIR}/database/phreeqc.dat ex2.log
 )
 
 # ex2b
-add_test(NAME ex2b
+add_test(NAME examples.ex2b
 COMMAND $<TARGET_FILE:phreeqc> ${PROJECT_SOURCE_DIR}/examples/ex2b ex2b.out ${PROJECT_SOURCE_DIR}/database/phreeqc.dat ex2b.log
 )
 
 # ex3
-add_test(NAME ex3
+add_test(NAME examples.ex3
 COMMAND $<TARGET_FILE:phreeqc> ${PROJECT_SOURCE_DIR}/examples/ex3 ex3.out ${PROJECT_SOURCE_DIR}/database/phreeqc.dat ex3.log
 )
 
 # ex4
-add_test(NAME ex4
+add_test(NAME examples.ex4
 COMMAND $<TARGET_FILE:phreeqc> ${PROJECT_SOURCE_DIR}/examples/ex4 ex4.out ${PROJECT_SOURCE_DIR}/database/phreeqc.dat ex4.log
 )
 
 # ex5
-add_test(NAME ex5
+add_test(NAME examples.ex5
 COMMAND $<TARGET_FILE:phreeqc> ${PROJECT_SOURCE_DIR}/examples/ex5 ex5.out ${PROJECT_SOURCE_DIR}/database/phreeqc.dat ex5.log
 )
 
 # ex6
-add_test(NAME ex6
+add_test(NAME examples.ex6
 COMMAND $<TARGET_FILE:phreeqc> ${PROJECT_SOURCE_DIR}/examples/ex6 ex6.out ${PROJECT_SOURCE_DIR}/database/phreeqc.dat ex6.log
 )
 
 # ex7
-add_test(NAME ex7
+add_test(NAME examples.ex7
 COMMAND $<TARGET_FILE:phreeqc> ${PROJECT_SOURCE_DIR}/examples/ex7 ex7.out ${PROJECT_SOURCE_DIR}/database/phreeqc.dat ex7.log
 )
 
 # ex8
-add_test(NAME ex8
+add_test(NAME examples.ex8
 COMMAND $<TARGET_FILE:phreeqc> ${PROJECT_SOURCE_DIR}/examples/ex8 ex8.out ${PROJECT_SOURCE_DIR}/database/phreeqc.dat ex8.log
 )
 
 # ex9
-add_test(NAME ex9
+add_test(NAME examples.ex9
 COMMAND $<TARGET_FILE:phreeqc> ${PROJECT_SOURCE_DIR}/examples/ex9 ex9.out ${PROJECT_SOURCE_DIR}/database/phreeqc.dat ex9.log
 )
 
 # ex10
-add_test(NAME ex10
+add_test(NAME examples.ex10
 COMMAND $<TARGET_FILE:phreeqc> ${PROJECT_SOURCE_DIR}/examples/ex10 ex10.out ${PROJECT_SOURCE_DIR}/database/phreeqc.dat ex10.log
 )
 
 # ex11
-add_test(NAME ex11
+add_test(NAME examples.ex11
 COMMAND $<TARGET_FILE:phreeqc> ${PROJECT_SOURCE_DIR}/examples/ex11 ex11.out ${PROJECT_SOURCE_DIR}/database/phreeqc.dat ex11.log
 )
 
 # ex12
-add_test(NAME ex12
+add_test(NAME examples.ex12
 COMMAND $<TARGET_FILE:phreeqc> ${PROJECT_SOURCE_DIR}/examples/ex12 ex12.out ${PROJECT_SOURCE_DIR}/database/phreeqc.dat ex12.log
 )
 
 # ex12a
-add_test(NAME ex12a
+add_test(NAME examples.ex12a
 COMMAND $<TARGET_FILE:phreeqc> ${PROJECT_SOURCE_DIR}/examples/ex12a ex12a.out ${PROJECT_SOURCE_DIR}/database/phreeqc.dat ex12a.log
 )
 
 # ex13a
-add_test(NAME ex13a
+add_test(NAME examples.ex13a
 COMMAND $<TARGET_FILE:phreeqc> ${PROJECT_SOURCE_DIR}/examples/ex13a ex13a.out ${PROJECT_SOURCE_DIR}/database/phreeqc.dat ex13a.log
 )
 
 # ex13b
-add_test(NAME ex13b
+add_test(NAME examples.ex13b
 COMMAND $<TARGET_FILE:phreeqc> ${PROJECT_SOURCE_DIR}/examples/ex13b ex13b.out ${PROJECT_SOURCE_DIR}/database/phreeqc.dat ex13b.log
 )
 
 # ex13c
-add_test(NAME ex13c
+add_test(NAME examples.ex13c
 COMMAND $<TARGET_FILE:phreeqc> ${PROJECT_SOURCE_DIR}/examples/ex13c ex13c.out ${PROJECT_SOURCE_DIR}/database/phreeqc.dat ex13c.log
 )
 
 # ex13ac
-add_test(NAME ex13ac
+add_test(NAME examples.ex13ac
 COMMAND $<TARGET_FILE:phreeqc> ${PROJECT_SOURCE_DIR}/examples/ex13ac ex13ac.out ${PROJECT_SOURCE_DIR}/database/phreeqc.dat ex13ac.log
 )
 
 # ex14
-add_test(NAME ex14
+add_test(NAME examples.ex14
 COMMAND $<TARGET_FILE:phreeqc> ${PROJECT_SOURCE_DIR}/examples/ex14 ex14.out ${PROJECT_SOURCE_DIR}/database/phreeqc.dat ex14.log
 )
 
 # ex15
-add_test(NAME ex15
+add_test(NAME examples.ex15
 COMMAND $<TARGET_FILE:phreeqc> ${PROJECT_SOURCE_DIR}/examples/ex15 ex15.out ${PROJECT_SOURCE_DIR}/examples/ex15.dat ex15.log
 )
 
 # ex15a
-add_test(NAME ex15a
+add_test(NAME examples.ex15a
 COMMAND $<TARGET_FILE:phreeqc> ${PROJECT_SOURCE_DIR}/examples/ex15a ex15a.out ${PROJECT_SOURCE_DIR}/examples/ex15.dat ex15a.log
 )
 
 # ex15b
-add_test(NAME ex15b
+add_test(NAME examples.ex15b
 COMMAND $<TARGET_FILE:phreeqc> ${PROJECT_SOURCE_DIR}/examples/ex15b ex15b.out ${PROJECT_SOURCE_DIR}/examples/ex15.dat ex15b.log
 )
 
 # ex16
-add_test(NAME ex16
+add_test(NAME examples.ex16
 COMMAND $<TARGET_FILE:phreeqc> ${PROJECT_SOURCE_DIR}/examples/ex16 ex16.out ${PROJECT_SOURCE_DIR}/database/phreeqc.dat ex16.log
 )
 	
 # ex17
-add_test(NAME ex17
+add_test(NAME examples.ex17
 COMMAND $<TARGET_FILE:phreeqc> ${PROJECT_SOURCE_DIR}/examples/ex17 ex17.out ${PROJECT_SOURCE_DIR}/database/pitzer.dat ex17.log
 )
 
 # ex17b
-add_test(NAME ex17b
+add_test(NAME examples.ex17b
 COMMAND $<TARGET_FILE:phreeqc> ${PROJECT_SOURCE_DIR}/examples/ex17b ex17b.out ${PROJECT_SOURCE_DIR}/database/pitzer.dat ex17b.log
 )
 
 # ex18
-add_test(NAME ex18
+add_test(NAME examples.ex18
 COMMAND $<TARGET_FILE:phreeqc> ${PROJECT_SOURCE_DIR}/examples/ex18 ex18.out ${PROJECT_SOURCE_DIR}/database/phreeqc.dat ex18.log
 )
 
 # ex19
-add_test(NAME ex19
+add_test(NAME examples.ex19
 COMMAND $<TARGET_FILE:phreeqc> ${PROJECT_SOURCE_DIR}/examples/ex19 ex19.out ${PROJECT_SOURCE_DIR}/database/phreeqc.dat ex19.log
 )
 
 # ex19b
-add_test(NAME ex19b
+add_test(NAME examples.ex19b
 COMMAND $<TARGET_FILE:phreeqc> ${PROJECT_SOURCE_DIR}/examples/ex19b ex19b.out ${PROJECT_SOURCE_DIR}/database/phreeqc.dat ex19b.log
 )
 
 # ex20a
-add_test(NAME ex20a
+add_test(NAME examples.ex20a
 COMMAND $<TARGET_FILE:phreeqc> ${PROJECT_SOURCE_DIR}/examples/ex20a ex20a.out ${PROJECT_SOURCE_DIR}/database/iso.dat ex20a.log
 )
 
 # ex20b
-add_test(NAME ex20b
+add_test(NAME examples.ex20b
 COMMAND $<TARGET_FILE:phreeqc> ${PROJECT_SOURCE_DIR}/examples/ex20b ex20b.out ${PROJECT_SOURCE_DIR}/database/iso.dat ex20b.log
 )
 
 # ex21
-add_test(NAME ex21
+add_test(NAME examples.ex21
 COMMAND $<TARGET_FILE:phreeqc> ${PROJECT_SOURCE_DIR}/examples/ex21 ex21.out ${PROJECT_SOURCE_DIR}/database/phreeqc.dat ex21.log
 )
 
 # ex22
-add_test(NAME ex22
+add_test(NAME examples.ex22
 COMMAND $<TARGET_FILE:phreeqc> ${PROJECT_SOURCE_DIR}/examples/ex22 ex22.out ${PROJECT_SOURCE_DIR}/database/phreeqc.dat ex22.log
 )
+
+# these take more than 600 seconds
+set(SKIP
+  examples.ex21
+)
+
+# disable tests that take too long
+foreach(test ${SKIP})
+  set_tests_properties(${test} PROPERTIES DISABLED TRUE)
+endforeach()

From 00816dc695969bae581851db0355dfbef5e5215f Mon Sep 17 00:00:00 2001
From: "Charlton, Scott R" <charlton@usgs.gov>
Date: Sat, 14 Jan 2023 22:14:20 -0700
Subject: [PATCH 033/384] [iphreeqc] Issue 8 -- change sprintf to snprintf for
 CRAN (#9)

---
 IPhreeqc.cpp                 |  10 +--
 IPhreeqc_interface_F.cpp     |   4 +-
 fwrap.cpp                    |   4 +-
 phreeqcpp/PBasic.cpp         |  39 +++++-----
 phreeqcpp/PBasic.h           |   1 +
 phreeqcpp/PHRQ_io_output.cpp |   4 +-
 phreeqcpp/Phreeqc.h          |   2 +-
 phreeqcpp/ReadClass.cxx      |   6 +-
 phreeqcpp/basicsubs.cpp      |   3 +-
 phreeqcpp/class_main.cpp     |  11 ++-
 phreeqcpp/inverse.cpp        |  60 +++++++--------
 phreeqcpp/kinetics.cpp       |   2 +-
 phreeqcpp/mainsubs.cpp       |  22 +++---
 phreeqcpp/parse.cpp          |   4 +-
 phreeqcpp/pitzer.cpp         |   4 +-
 phreeqcpp/print.cpp          |   6 +-
 phreeqcpp/readtr.cpp         | 140 +++++++++++++++++------------------
 phreeqcpp/transport.cpp      |  40 +++++-----
 phreeqcpp/utilities.cpp      |  22 +++---
 19 files changed, 196 insertions(+), 188 deletions(-)

diff --git a/IPhreeqc.cpp b/IPhreeqc.cpp
index d5f4640c..e648b313 100644
--- a/IPhreeqc.cpp
+++ b/IPhreeqc.cpp
@@ -485,7 +485,7 @@ VRESULT IPhreeqc::GetSelectedOutputValue(int row, int col, VAR* pVAR)
 	{
 		char buffer[120];
 		v = VR_INVALIDARG;
-		::sprintf(buffer, "GetSelectedOutputValue: VR_INVALIDARG Invalid selected-output user number %d.\n", this->CurrentSelectedOutputUserNumber);
+		::snprintf(buffer, sizeof(buffer), "GetSelectedOutputValue: VR_INVALIDARG Invalid selected-output user number %d.\n", this->CurrentSelectedOutputUserNumber);
 		this->AddError(buffer);
 		this->update_errors();
 	}
@@ -512,13 +512,13 @@ VRESULT IPhreeqc::GetSelectedOutputValue2(int row, int col, int *vtype, double*
 	case TT_LONG:
 		*vtype = TT_DOUBLE;
 		*dvalue = (double)v.lVal;
-		::sprintf(buffer, "%ld", v.lVal);
+		::snprintf(buffer, sizeof(buffer), "%ld", v.lVal);
 		::strncpy(svalue, buffer, svalue_length);
 		break;
 	case TT_DOUBLE:
 		*vtype = v.type;
 		*dvalue = v.dVal;
-		::sprintf(buffer, "%23.15e", v.dVal);
+		::snprintf(buffer, sizeof(buffer), "%23.15e", v.dVal);
 		::strncpy(svalue, buffer, svalue_length);
 		break;
 	case TT_STRING:
@@ -1238,7 +1238,7 @@ void IPhreeqc::do_run(const char* sz_routine, std::istream* pis, PFN_PRERUN_CALL
 #ifdef PHREEQ98
    		AddSeries = !connect_simulations;
 #endif
-		::sprintf(token, "Reading input data for simulation %d.", this->PhreeqcPtr->simulation);
+		::snprintf(token, sizeof(token), "Reading input data for simulation %d.", this->PhreeqcPtr->simulation);
 
 		// bool save_punch_in = this->PhreeqcPtr->SelectedOutput_map.size() > 0;
 
@@ -1270,7 +1270,7 @@ void IPhreeqc::do_run(const char* sz_routine, std::istream* pis, PFN_PRERUN_CALL
 		ASSERT(this->PhreeqcPtr->SelectedOutput_map.size() == this->SelectedOutputStringMap.size());
 		if (!this->PhreeqcPtr->title_x.empty())
 		{
-			::sprintf(token, "TITLE");
+			::snprintf(token, sizeof(token), "TITLE");
 			this->PhreeqcPtr->dup_print(token, TRUE);
 			if (this->PhreeqcPtr->pr.headings == TRUE)
 			{
diff --git a/IPhreeqc_interface_F.cpp b/IPhreeqc_interface_F.cpp
index ab1125de..80c2ed14 100644
--- a/IPhreeqc_interface_F.cpp
+++ b/IPhreeqc_interface_F.cpp
@@ -318,13 +318,13 @@ GetSelectedOutputValueF(int *id, int *row, int *col, int *vtype, double* dvalue,
 	case TT_LONG:
 		*vtype = TT_DOUBLE;
 		*dvalue = (double)v.lVal;
-		::sprintf(buffer, "%ld", v.lVal);
+		::snprintf(buffer, sizeof(buffer), "%ld", v.lVal);
 		padfstring(svalue, buffer, svalue_length);
 		break;
 	case TT_DOUBLE:
 		*vtype = v.type;
 		*dvalue = v.dVal;
-		::sprintf(buffer, "%23.15e", v.dVal);
+		::snprintf(buffer, sizeof(buffer), "%23.15e", v.dVal);
 		padfstring(svalue, buffer, svalue_length);
 		break;
 	case TT_STRING:
diff --git a/fwrap.cpp b/fwrap.cpp
index 2c096f93..bdec8e5a 100644
--- a/fwrap.cpp
+++ b/fwrap.cpp
@@ -347,13 +347,13 @@ GetSelectedOutputValueF(int *id, int *row, int *col, int *vtype, double* dvalue,
 	case TT_LONG:
 		*vtype = TT_DOUBLE;
 		*dvalue = (double)v.lVal;
-		::sprintf(buffer, "%ld", v.lVal);
+		::snprintf(buffer, sizeof(buffer), "%ld", v.lVal);
 		padfstring(svalue, buffer, (unsigned int) svalue_length);
 		break;
 	case TT_DOUBLE:
 		*vtype = v.type;
 		*dvalue = v.dVal;
-		::sprintf(buffer, "%23.15e", v.dVal);
+		::snprintf(buffer, sizeof(buffer), "%23.15e", v.dVal);
 		padfstring(svalue, buffer, (unsigned int) svalue_length);
 		break;
 	case TT_STRING:
diff --git a/phreeqcpp/PBasic.cpp b/phreeqcpp/PBasic.cpp
index 09016cd9..7233f91c 100644
--- a/phreeqcpp/PBasic.cpp
+++ b/phreeqcpp/PBasic.cpp
@@ -499,22 +499,22 @@ numtostr(char * Result, LDBLE n)
 		//if (PhreeqcPtr->current_selected_output != NULL &&
 		//	!PhreeqcPtr->current_selected_output->Get_high_precision())
 		//{
-		//	sprintf(l_s, "%12.0f", (double) n);
+		//	snprintf(l_s, PhreeqcPtr->max_line, "%12.0f", (double) n);
 		//}
 		//else
 		//{
-		//	sprintf(l_s, "%20.0f", (double) n);
+		//	snprintf(l_s, PhreeqcPtr->max_line, "%20.0f", (double) n);
 		//}
 		bool temp_high_precision = (PhreeqcPtr->current_selected_output != NULL) ? 
 			PhreeqcPtr->current_selected_output->Get_high_precision() : 
 			PhreeqcPtr->high_precision;
 		if (!temp_high_precision)
 		{
-			sprintf(l_s, "%12.0f", (double) n);
+			snprintf(l_s, PhreeqcPtr->max_line, "%12.0f", (double) n);
 		}
 		else
 		{
-			sprintf(l_s, "%20.0f", (double) n);
+			snprintf(l_s, PhreeqcPtr->max_line, "%20.0f", (double) n);
 		}
 	}
 	else
@@ -524,11 +524,11 @@ numtostr(char * Result, LDBLE n)
 			PhreeqcPtr->high_precision;
 		if (!temp_high_precision)
 		{
-			sprintf(l_s, "%12.4e", (double) n);
+			snprintf(l_s, PhreeqcPtr->max_line, "%12.4e", (double) n);
 		}
 		else
 		{
-			sprintf(l_s, "%20.12e", (double) n);
+			snprintf(l_s, PhreeqcPtr->max_line, "%20.12e", (double) n);
 		}
 	}
 	i = (int) strlen(l_s) + 1;
@@ -539,8 +539,8 @@ numtostr(char * Result, LDBLE n)
 	PhreeqcPtr->free_check_null(l_s);
 	return (Result);
 /*  } else {
-    if (PhreeqcPtr->punch.high_precision == FALSE) sprintf(l_s, "%30.10f", n);
-      else sprintf(l_s, "%30.12f", n);
+    if (PhreeqcPtr->punch.high_precision == FALSE) snprintf(l_s, PhreeqcPtr->max_line, "%30.10f", n);
+      else snprintf(l_s, PhreeqcPtr->max_line, "%30.12f", n);
     i = strlen(l_s) + 1;
     do {
       i--;
@@ -612,6 +612,7 @@ parse(char * l_inbuf, tokenrec ** l_buf)
 				if (j + 1 > m)
 					m = j + 1;
 				t->UU.sp = (char *) PhreeqcPtr->PHRQ_calloc(m, sizeof(char));
+				t->sp_sz = m;
 				if (t->UU.sp == NULL)
 				{
 					PhreeqcPtr->malloc_error();
@@ -739,6 +740,7 @@ parse(char * l_inbuf, tokenrec ** l_buf)
 							if (m < 256)
 								m = 256;
 							t->UU.sp = (char *) PhreeqcPtr->PHRQ_calloc(m, sizeof(char));
+							t->sp_sz = m;
 							if (t->UU.sp == NULL)
 							{
 								PhreeqcPtr->malloc_error();
@@ -746,7 +748,7 @@ parse(char * l_inbuf, tokenrec ** l_buf)
 								exit(4);
 #endif
 							}
-							sprintf(t->UU.sp, "%.*s",
+							snprintf(t->UU.sp, t->sp_sz, "%.*s",
 									(int) (strlen(l_inbuf) - i + 1),
 									l_inbuf + i - 1);
 							i = (int) strlen(l_inbuf) + 1;
@@ -2232,7 +2234,7 @@ factor(struct LOC_exec * LINK)
 		{
 			if (PhreeqcPtr->use.Get_mix_in())
 			{
-				sprintf(string, "Mix %d", PhreeqcPtr->use.Get_n_mix_user());
+				snprintf(string, sizeof(string), "Mix %d", PhreeqcPtr->use.Get_n_mix_user());
 				n.UU.sval = PhreeqcPtr->string_duplicate(string);
 			}
 			else
@@ -2251,7 +2253,7 @@ factor(struct LOC_exec * LINK)
 		}
 		else if (PhreeqcPtr->state == ADVECTION || PhreeqcPtr->state == TRANSPORT || PhreeqcPtr->state == PHAST)
 		{
-			sprintf(string, "Cell %d", PhreeqcPtr->cell_no);
+			snprintf(string, sizeof(string), "Cell %d", PhreeqcPtr->cell_no);
 			n.UU.sval = PhreeqcPtr->string_duplicate(string);
 		}
 		else
@@ -3608,7 +3610,7 @@ factor(struct LOC_exec * LINK)
 
 		std::string std_num;
 		{
-			sprintf(token, "%*.*e", length, width, nmbr);
+			snprintf(token, sizeof(token), "%*.*e", length, width, nmbr);
 			std_num = token;
 		}
 
@@ -3651,7 +3653,7 @@ factor(struct LOC_exec * LINK)
 
 		std::string std_num;
 		{
-			sprintf(token, "%*.*f", length, width, nmbr);
+			snprintf(token, sizeof(token), "%*.*f", length, width, nmbr);
 			std_num = token;
 		}
 
@@ -4729,12 +4731,12 @@ cmdload(bool merging, char * name, struct LOC_exec *LINK)
 		cmdnew(LINK);
 	if (f != NULL)
 	{
-		sprintf(STR1, "%s.TEXT", name);
+		snprintf(STR1, sizeof(STR1), "%s.TEXT", name);
 		f = freopen(STR1, "r", f);
 	}
 	else
 	{
-		sprintf(STR1, "%s.TEXT", name);
+		snprintf(STR1, sizeof(STR1), "%s.TEXT", name);
 		f = fopen(STR1, "r");
 	}
 	if (f == NULL)
@@ -7213,6 +7215,7 @@ _NilCheck(void)
 	return _Escape(-3);
 }
 
+#ifdef SKIP
 /* The following is suitable for the HP Pascal operating system.
    It might want to be revised when emulating another system. */
 
@@ -7233,7 +7236,7 @@ _ShowEscape(char *buf, int code, int ior, char *prefix)
 	}
 	if (code == -10)
 	{
-		sprintf(bufp, "Pascal system I/O error %d", ior);
+		snprintf(bufp, sizeof(bufp), "Pascal system I/O error %d", ior); // FIXME -- replace sizeof
 		switch (ior)
 		{
 		case 3:
@@ -7273,7 +7276,7 @@ _ShowEscape(char *buf, int code, int ior, char *prefix)
 	}
 	else
 	{
-		sprintf(bufp, "Pascal system error %d", code);
+		snprintf(bufp, sizeof(bufp), "Pascal system error %d", code); // FIXME -- replace sizeof
 		switch (code)
 		{
 		case -2:
@@ -7307,7 +7310,7 @@ _ShowEscape(char *buf, int code, int ior, char *prefix)
 	}
 	return buf;
 }
-
+#endif
 int PBasic::
 _Escape(int code)
 {
diff --git a/phreeqcpp/PBasic.h b/phreeqcpp/PBasic.h
index 749b7077..95d77db2 100644
--- a/phreeqcpp/PBasic.h
+++ b/phreeqcpp/PBasic.h
@@ -79,6 +79,7 @@ typedef struct tokenrec
 //#ifdef PHREEQCI_GUI
 	size_t n_sz;
 	char *sz_num;
+	size_t sp_sz;
 //#endif
 } tokenrec;
 
diff --git a/phreeqcpp/PHRQ_io_output.cpp b/phreeqcpp/PHRQ_io_output.cpp
index 5eaeb5c1..8cc33f05 100644
--- a/phreeqcpp/PHRQ_io_output.cpp
+++ b/phreeqcpp/PHRQ_io_output.cpp
@@ -136,7 +136,7 @@ fpunchf_user(int user_index, const char *format, double d)
 			warning_msg(error_string);
 			fpunchf_user_s_warning = 1;
 		}
-		sprintf(fpunchf_user_buffer, "no_heading_%d",
+		snprintf(fpunchf_user_buffer, sizeof(fpunchf_user_buffer), "no_heading_%d",
 				(user_index - user_punch_count_headings) + 1);
 		name = fpunchf_user_buffer;
 	}
@@ -173,7 +173,7 @@ fpunchf_user(int user_index, const char *format, char * d)
 			warning_msg(error_string);
 			fpunchf_user_s_warning = 1;
 		}
-		sprintf(fpunchf_user_buffer, "no_heading_%d",
+		snprintf(fpunchf_user_buffer, sizeof(fpunchf_user_buffer), "no_heading_%d",
 				(user_index - user_punch_count_headings) + 1);
 		name = fpunchf_user_buffer;
 	}
diff --git a/phreeqcpp/Phreeqc.h b/phreeqcpp/Phreeqc.h
index dd414fb2..c3f20aae 100644
--- a/phreeqcpp/Phreeqc.h
+++ b/phreeqcpp/Phreeqc.h
@@ -481,7 +481,7 @@ public:
 
 	// parse.cpp -------------------------------
 	int check_eqn(int association);
-	int get_charge(char* charge, LDBLE* z);
+	int get_charge(char* charge, size_t charge_size, LDBLE* z);
 	int get_elt(const char** t_ptr, std::string& element, int* i);
 	int get_elts_in_species(const char** t_ptr, LDBLE coef);
 	int get_num(const char** t_ptr, LDBLE* num);
diff --git a/phreeqcpp/ReadClass.cxx b/phreeqcpp/ReadClass.cxx
index 937d6575..fda93428 100644
--- a/phreeqcpp/ReadClass.cxx
+++ b/phreeqcpp/ReadClass.cxx
@@ -551,7 +551,7 @@ run_as_cells(void)
 			rate_sim_time = 0;
 			for (reaction_step = 1; reaction_step <= count_steps; reaction_step++)
 			{
-				sprintf(token, "Reaction step %d.", reaction_step);
+				snprintf(token, sizeof(token), "Reaction step %d.", reaction_step);
 				if (reaction_step > 1 && incremental_reactions == FALSE)
 				{
 					copy_use(-2);
@@ -635,7 +635,7 @@ run_as_cells(void)
 			rate_sim_time = 0;
 			reaction_step = 1;
 
-			sprintf(token, "Reaction step %d.", reaction_step);
+			snprintf(token, sizeof(token), "Reaction step %d.", reaction_step);
 
 			dup_print(token, FALSE);
 			/*
@@ -763,7 +763,7 @@ run_as_cells(void)
 		rate_sim_time = 0;
 		for (reaction_step = 1; reaction_step <= count_steps; reaction_step++)
 		{
-			sprintf(token, "Reaction step %d.", reaction_step);
+			snprintf(token, sizeof(token), "Reaction step %d.", reaction_step);
 			if (reaction_step > 1 && incremental_reactions == FALSE)
 			{
 				copy_use(-2);
diff --git a/phreeqcpp/basicsubs.cpp b/phreeqcpp/basicsubs.cpp
index a21f34d5..3e93470b 100644
--- a/phreeqcpp/basicsubs.cpp
+++ b/phreeqcpp/basicsubs.cpp
@@ -2097,12 +2097,13 @@ match_elts_in_species(const char *name, const char *mytemplate)
 	 * write out string
 	 */
 	token[0] = '\0';
+	assert(MAX_LENGTH == sizeof(token1));
 	for (i = 0; i < count_match_tokens; i++)
 	{
 		strcat(token, match_vector[i].first.c_str());
 		if (match_vector[i].second != 1.0)
 		{
-			sprintf(token1, "%g", (double) match_vector[i].second);
+			snprintf(token1, sizeof(token1), "%g", (double) match_vector[i].second);
 			strcat(token, token1);
 		}
 	}
diff --git a/phreeqcpp/class_main.cpp b/phreeqcpp/class_main.cpp
index 74721e86..fe3d0e77 100644
--- a/phreeqcpp/class_main.cpp
+++ b/phreeqcpp/class_main.cpp
@@ -1,3 +1,6 @@
+#ifdef DOS
+#include <windows.h>
+#endif
 #include "Phreeqc.h"
 
 #include "NameDouble.h"
@@ -296,9 +299,9 @@ write_banner(void)
 
 	/* version */
 #ifdef NPP
-	len = sprintf(buffer, "* PHREEQC-%s *", "3.7.1");
+	len = snprintf(buffer, sizeof(buffer), "* PHREEQC-%s *", "3.7.1");
 #else
-	len = sprintf(buffer, "* PHREEQC-%s *", "@VERSION@");
+	len = snprintf(buffer, sizeof(buffer), "* PHREEQC-%s *", "@VERSION@");
 #endif
 	indent = (44 - len) / 2;
 	screen_msg(sformatf("%14c║%*c%s%*c║\n", ' ', indent, ' ', buffer,
@@ -320,9 +323,9 @@ write_banner(void)
 
 	/* date */
 #ifdef NPP
-	len = sprintf(buffer, "%s", "July 5, 2021");
+	len = snprintf(buffer, sizeof(buffer), "%s", "July 5, 2021");
 #else
-	len = sprintf(buffer, "%s", "@VER_DATE@");
+	len = snprintf(buffer, sizeof(buffer), "%s", "@VER_DATE@");
 #endif
 	indent = (44 - len) / 2;
 	screen_msg(sformatf("%14c║%*c%s%*c║\n", ' ', indent, ' ', buffer,
diff --git a/phreeqcpp/inverse.cpp b/phreeqcpp/inverse.cpp
index 81a33781..b9bbcd0d 100644
--- a/phreeqcpp/inverse.cpp
+++ b/phreeqcpp/inverse.cpp
@@ -371,7 +371,7 @@ setup_inverse(class inverse *inv_ptr)
 			f = -1.0;
 		}
 		column = i;
-		sprintf(token, "soln %d", i);
+		snprintf(token, sizeof(token), "soln %d", i);
 		col_name[column] = string_hsave(token);
 		for (j = 0; j < (int)master.size(); j++)
 		{
@@ -538,7 +538,7 @@ setup_inverse(class inverse *inv_ptr)
 			{
 				my_array[(size_t)row * max_column_count + (size_t)column] = 0.0;
 			}
-			sprintf(token, "%s %d", row_name[row], j);
+			snprintf(token, sizeof(token), "%s %d", row_name[row], j);
 			col_name[column] = string_hsave(token);
 			column++;
 		}
@@ -549,13 +549,13 @@ setup_inverse(class inverse *inv_ptr)
 
 	for (i = 0; i < inv_ptr->count_solns; i++)
 	{
-		sprintf(token, "ph %d", i);
+		snprintf(token, sizeof(token), "ph %d", i);
 		col_name[column] = string_hsave(token);
 		column++;
 	}
 /*   put names in col_name for water */
 
-	sprintf(token, "water");
+	snprintf(token, sizeof(token), "water");
 	col_name[column] = string_hsave(token);
 	column++;
 
@@ -564,7 +564,7 @@ setup_inverse(class inverse *inv_ptr)
 	{
 		for (j = 0; j < inv_ptr->isotope_unknowns.size(); j++)
 		{
-			sprintf(token, "%d%s %d",
+			snprintf(token, sizeof(token), "%d%s %d",
 					(int) inv_ptr->isotope_unknowns[j].isotope_number,
 					inv_ptr->isotope_unknowns[j].elt_name, i);
 			col_name[column] = string_hsave(token);
@@ -581,7 +581,7 @@ setup_inverse(class inverse *inv_ptr)
 		{
 			for (j = 0; j < inv_ptr->isotopes.size(); j++)
 			{
-				sprintf(token, "%d%s %s",
+				snprintf(token, sizeof(token), "%d%s %s",
 						(int) inv_ptr->isotopes[j].isotope_number,
 						inv_ptr->isotopes[j].elt_name,
 						inv_ptr->phases[i].phase->name);
@@ -649,7 +649,7 @@ setup_inverse(class inverse *inv_ptr)
 				my_array[count_rows * max_column_count + (size_t)column] = 0.0;
 			}
 		}
-		sprintf(token, "%s %d", "charge", i);
+		snprintf(token, sizeof(token), "%s %d", "charge", i);
 		row_name[count_rows] = string_hsave(token);
 		count_rows++;
 	}
@@ -672,7 +672,7 @@ setup_inverse(class inverse *inv_ptr)
 			my_array[count_rows * max_column_count + (size_t)column] =
 				inv_ptr->dalk_dc[i];
 		}
-		sprintf(token, "%s %d", "dAlk", i);
+		snprintf(token, sizeof(token), "%s %d", "dAlk", i);
 		row_name[count_rows] = string_hsave(token);
 		count_rows++;
 	}
@@ -688,7 +688,7 @@ setup_inverse(class inverse *inv_ptr)
 		for (size_t j = 0; j < inv_ptr->isotopes.size(); j++)
 		{
 			isotope_balance_equation(inv_ptr, (int)count_rows, (int)j);
-			sprintf(token, "%d%s", (int) inv_ptr->isotopes[j].isotope_number,
+			snprintf(token, sizeof(token), "%d%s", (int) inv_ptr->isotopes[j].isotope_number,
 					inv_ptr->isotopes[j].elt_name);
 			row_name[count_rows] = string_hsave(token);
 			count_rows++;
@@ -761,7 +761,7 @@ setup_inverse(class inverse *inv_ptr)
 			}
 			my_array[count_rows * max_column_count + (size_t)column] = 1.0 * f;
 			my_array[count_rows * max_column_count + (size_t)i] = -coef * f;
-			sprintf(token, "%s %s", inv_ptr->elts[j].master->elt->name, "eps+");
+			snprintf(token, sizeof(token), "%s %s", inv_ptr->elts[j].master->elt->name, "eps+");
 			row_name[count_rows] = string_hsave(token);
 			count_rows++;
 
@@ -795,7 +795,7 @@ setup_inverse(class inverse *inv_ptr)
 
 			my_array[count_rows * max_column_count + (size_t)i] = -coef * f;
 			my_array[count_rows * max_column_count + (size_t)column] = -1.0 * f;
-			sprintf(token, "%s %s", inv_ptr->elts[j].master->elt->name,
+			snprintf(token, sizeof(token), "%s %s", inv_ptr->elts[j].master->elt->name,
 					"eps-");
 			row_name[count_rows] = string_hsave(token);
 			count_rows++;
@@ -821,7 +821,7 @@ setup_inverse(class inverse *inv_ptr)
 
 			my_array[count_rows * max_column_count + (size_t)column] = 1.0;
 			my_array[count_rows * max_column_count + (size_t)i] = -coef;
-			sprintf(token, "%s %s", "pH", "eps+");
+			snprintf(token, sizeof(token), "%s %s", "pH", "eps+");
 			row_name[count_rows] = string_hsave(token);
 			count_rows++;
 
@@ -829,7 +829,7 @@ setup_inverse(class inverse *inv_ptr)
 
 			my_array[count_rows * max_column_count + (size_t)column] = -1.0;
 			my_array[count_rows * max_column_count + (size_t)i] = -coef;
-			sprintf(token, "%s %s", "pH", "eps-");
+			snprintf(token, sizeof(token), "%s %s", "pH", "eps-");
 			row_name[count_rows] = string_hsave(token);
 			count_rows++;
 		}
@@ -845,7 +845,7 @@ setup_inverse(class inverse *inv_ptr)
 /* set upper limit of change in positive direction */
 		my_array[count_rows * max_column_count + (size_t)column] = 1.0;
 		my_array[count_rows * max_column_count + count_unknowns] = coef;
-		sprintf(token, "%s %s", "water", "eps+");
+		snprintf(token, sizeof(token), "%s %s", "water", "eps+");
 		row_name[count_rows] = string_hsave(token);
 		count_rows++;
 
@@ -853,7 +853,7 @@ setup_inverse(class inverse *inv_ptr)
 
 		my_array[count_rows * max_column_count + (size_t)column] = -1.0;
 		my_array[count_rows * max_column_count + count_unknowns] = coef;
-		sprintf(token, "%s %s", "water", "eps-");
+		snprintf(token, sizeof(token), "%s %s", "water", "eps-");
 		row_name[count_rows] = string_hsave(token);
 		count_rows++;
 	}
@@ -890,7 +890,7 @@ setup_inverse(class inverse *inv_ptr)
 /* set upper limit of change in positive direction */
 						my_array[count_rows * max_column_count + (size_t)column] = 1.0;
 						my_array[count_rows * max_column_count + (size_t)i] = -coef;
-						sprintf(token, "%d%s %s",
+						snprintf(token, sizeof(token), "%d%s %s",
 								(int) kit->second.Get_isotope_number(),
 								kit->second.Get_elt_name().c_str(), "eps+");
 						row_name[count_rows] = string_hsave(token);
@@ -900,7 +900,7 @@ setup_inverse(class inverse *inv_ptr)
 
 						my_array[count_rows * max_column_count + (size_t)column] = -1.0;
 						my_array[count_rows * max_column_count + (size_t)i] = -coef;
-						sprintf(token, "%d%s %s",
+						snprintf(token, sizeof(token), "%d%s %s",
 								(int) kit->second.Get_isotope_number(),
 								kit->second.Get_elt_name().c_str(), "eps-");
 						row_name[count_rows] = string_hsave(token);
@@ -1777,7 +1777,7 @@ print_model(class inverse *inv_ptr)
 						d2 = 0.0;
 					if (equal(d3, 0.0, MIN_TOTAL_INVERSE) == TRUE)
 						d3 = 0.0;
-					sprintf(token, "%d%s",
+					snprintf(token, sizeof(token), "%d%s",
 							(int) inv_ptr->isotope_unknowns[j].
 							isotope_number,
 							inv_ptr->isotope_unknowns[j].elt_name);
@@ -1853,7 +1853,7 @@ print_model(class inverse *inv_ptr)
 						d2 = 0.0;
 					if (equal(d3, 0.0, 1e-7) == TRUE)
 						d3 = 0.0;
-					sprintf(token, "%d%s %s",
+					snprintf(token, sizeof(token), "%d%s %s",
 							(int) inv_ptr->isotopes[j].isotope_number,
 							inv_ptr->isotopes[j].elt_name,
 							inv_ptr->phases[i].phase->name);
@@ -2060,7 +2060,7 @@ punch_model_heading(class inverse *inv_ptr)
 		*/
 		for (i = 0; i < inv_ptr->count_solns; i++)
 		{
-			sprintf(token, "Soln_%d", inv_ptr->solns[i]);
+			snprintf(token, sizeof(token), "Soln_%d", inv_ptr->solns[i]);
 			std::string tok1(token);
 			tok1.append("_min");
 			std::string tok2(token);
@@ -3618,7 +3618,7 @@ check_isotopes(class inverse *inv_ptr)
 			}
 			else
 			{
-				sprintf(token, "%g%s",
+				snprintf(token, sizeof(token), "%g%s",
 						(double) kit->second.Get_isotope_number(),
 						kit->second.Get_elt_name().c_str());
 				for (l = 0; l < count_iso_defaults; l++)
@@ -3764,7 +3764,7 @@ phase_isotope_inequalities(class inverse *inv_ptr)
 				my_array[count_rows * max_column_count + (size_t)col_phases + (size_t)i] =
 					inv_ptr->phases[i].isotopes[j].ratio_uncertainty;
 				my_array[count_rows * max_column_count + (size_t)column] = 1.0;
-				sprintf(token, "%s %s", inv_ptr->phases[i].phase->name,
+				snprintf(token, sizeof(token), "%s %s", inv_ptr->phases[i].phase->name,
 						"iso pos");
 				row_name[count_rows] = string_hsave(token);
 				count_rows++;
@@ -3772,7 +3772,7 @@ phase_isotope_inequalities(class inverse *inv_ptr)
 				my_array[count_rows * max_column_count + (size_t)col_phases + (size_t)i] =
 					inv_ptr->phases[i].isotopes[j].ratio_uncertainty;
 				my_array[count_rows * max_column_count + (size_t)column] = -1.0;
-				sprintf(token, "%s %s", inv_ptr->phases[i].phase->name,
+				snprintf(token, sizeof(token), "%s %s", inv_ptr->phases[i].phase->name,
 						"iso neg");
 				row_name[count_rows] = string_hsave(token);
 				count_rows++;
@@ -3784,7 +3784,7 @@ phase_isotope_inequalities(class inverse *inv_ptr)
 				my_array[count_rows * max_column_count + (size_t)col_phases + (size_t)i] =
 					-inv_ptr->phases[i].isotopes[j].ratio_uncertainty;
 				my_array[count_rows * max_column_count + (size_t)column] = -1.0;
-				sprintf(token, "%s %s", inv_ptr->phases[i].phase->name,
+				snprintf(token, sizeof(token), "%s %s", inv_ptr->phases[i].phase->name,
 						"iso pos");
 				row_name[count_rows] = string_hsave(token);
 				count_rows++;
@@ -3792,7 +3792,7 @@ phase_isotope_inequalities(class inverse *inv_ptr)
 				my_array[count_rows * max_column_count + (size_t)col_phases + (size_t)i] =
 					-inv_ptr->phases[i].isotopes[j].ratio_uncertainty;
 				my_array[count_rows * max_column_count + (size_t)column] = 1.0;
-				sprintf(token, "%s %s", inv_ptr->phases[i].phase->name,
+				snprintf(token, sizeof(token), "%s %s", inv_ptr->phases[i].phase->name,
 						"iso neg");
 				row_name[count_rows] = string_hsave(token);
 				count_rows++;
@@ -3829,7 +3829,7 @@ write_optimize_names(class inverse *inv_ptr)
 	{
 		for (i = 0; i < inv_ptr->count_solns; i++)
 		{
-			sprintf(token, "%s %s %d", "optimize",
+			snprintf(token, sizeof(token), "%s %s %d", "optimize",
 					inv_ptr->elts[j].master->elt->name, inv_ptr->solns[i]);
 			row_name[row] = string_hsave(token);
 			row++;
@@ -3842,7 +3842,7 @@ write_optimize_names(class inverse *inv_ptr)
 	{
 		for (i = 0; i < inv_ptr->count_solns; i++)
 		{
-			sprintf(token, "%s %s %d", "optimize", "pH", inv_ptr->solns[i]);
+			snprintf(token, sizeof(token), "%s %s %d", "optimize", "pH", inv_ptr->solns[i]);
 			row_name[row] = string_hsave(token);
 			row++;
 		}
@@ -3850,7 +3850,7 @@ write_optimize_names(class inverse *inv_ptr)
 /*
  *   water
  */
-	sprintf(token, "%s %s", "optimize", "water");
+	snprintf(token, sizeof(token), "%s %s", "optimize", "water");
 	row_name[row] = string_hsave(token);
 	row++;
 /*
@@ -3860,7 +3860,7 @@ write_optimize_names(class inverse *inv_ptr)
 	{
 		for (j = 0; j < inv_ptr->isotope_unknowns.size(); j++)
 		{
-			sprintf(token, "%s %d%s %d", "optimize",
+			snprintf(token, sizeof(token), "%s %d%s %d", "optimize",
 					(int) inv_ptr->isotope_unknowns[j].isotope_number,
 					inv_ptr->isotope_unknowns[j].elt_name, inv_ptr->solns[i]);
 			row_name[row] = string_hsave(token);
@@ -3875,7 +3875,7 @@ write_optimize_names(class inverse *inv_ptr)
 	{
 		for (j = 0; j < inv_ptr->isotopes.size(); j++)
 		{
-			sprintf(token, "%s %s %d%s", "optimize",
+			snprintf(token, sizeof(token), "%s %s %d%s", "optimize",
 					inv_ptr->phases[i].phase->name,
 					(int) inv_ptr->isotopes[j].isotope_number,
 					inv_ptr->isotopes[j].elt_name);
diff --git a/phreeqcpp/kinetics.cpp b/phreeqcpp/kinetics.cpp
index 27ce4bdc..f6e02338 100644
--- a/phreeqcpp/kinetics.cpp
+++ b/phreeqcpp/kinetics.cpp
@@ -1075,7 +1075,7 @@ rk_kinetics(int i, LDBLE kin_time, int use_mix, int nsaver,
 		}
 		{
 			char str[MAX_LENGTH];
-			sprintf(str, "RK-steps: Bad%4d. OK%5d. Time %3d%%", step_bad,
+			snprintf(str, sizeof(str), "RK-steps: Bad%4d. OK%5d. Time %3d%%", step_bad,
 					step_ok, (int) (100 * h_sum / kin_time));
 			status(0, str, true);
 		}
diff --git a/phreeqcpp/mainsubs.cpp b/phreeqcpp/mainsubs.cpp
index 0f1c714a..5cc76a3f 100644
--- a/phreeqcpp/mainsubs.cpp
+++ b/phreeqcpp/mainsubs.cpp
@@ -381,7 +381,7 @@ initial_solutions(int print)
 			}
 			if (print == TRUE)
 			{
-				sprintf(token, "Initial solution %d.\t%.350s",
+				snprintf(token, sizeof(token), "Initial solution %d.\t%.350s",
 						solution_ref.Get_n_user(), solution_ref.Get_description().c_str());
 				dup_print(token, FALSE);
 			}
@@ -518,7 +518,7 @@ initial_exchangers(int print)
 			}
 			if (print == TRUE)
 			{
-				sprintf(token, "Exchange %d.\t%.350s",
+				snprintf(token, sizeof(token), "Exchange %d.\t%.350s",
 						exchange_ptr->Get_n_user(), exchange_ptr->Get_description().c_str());
 				dup_print(token, FALSE);
 			}
@@ -609,7 +609,7 @@ initial_gas_phases(int print)
 			}
 			if (print == TRUE)
 			{
-				sprintf(token, "Gas_Phase %d.\t%.350s",
+				snprintf(token, sizeof(token), "Gas_Phase %d.\t%.350s",
 						gas_phase_ptr->Get_n_user(), gas_phase_ptr->Get_description().c_str());
 				dup_print(token, FALSE);
 			}
@@ -660,7 +660,7 @@ initial_gas_phases(int print)
 			}
 			if (fabs(gas_phase_ptr->Get_total_p() - use.Get_solution_ptr()->Get_patm()) > 5)
 			{
-				sprintf(token,
+				snprintf(token, sizeof(token),
 					"WARNING: While initializing gas phase composition by equilibrating:\n%s (%.2f atm) %s (%.2f atm).\n%s.",
 					"         Gas phase pressure",
 					(double) gas_phase_ptr->Get_total_p(),
@@ -828,7 +828,7 @@ reactions(void)
 	for (reaction_step = 1; reaction_step <= count_steps; reaction_step++)
 	{
 		overall_iterations = 0;
-		sprintf(token, "Reaction step %d.", reaction_step);
+		snprintf(token, sizeof(token), "Reaction step %d.", reaction_step);
 		if (reaction_step > 1 && incremental_reactions == FALSE)
 		{
 			copy_use(-2);
@@ -934,7 +934,7 @@ saver(void)
 
 	if (save.solution == TRUE)
 	{
-		sprintf(token, "Solution after simulation %d.", simulation);
+		snprintf(token, sizeof(token), "Solution after simulation %d.", simulation);
 		description_x = token;
 		n = save.n_solution_user;
 		xsolution_save(n);
@@ -1025,7 +1025,7 @@ xexchange_save(int n_user)
 	temp_exchange.Set_n_user(n_user);
 	temp_exchange.Set_n_user_end(n_user);
 	temp_exchange.Set_new_def(false);
-	sprintf(token, "Exchange assemblage after simulation %d.", simulation);
+	snprintf(token, sizeof(token), "Exchange assemblage after simulation %d.", simulation);
 	temp_exchange.Set_description(token);
 	temp_exchange.Set_solution_equilibria(false);
 	temp_exchange.Set_n_solution(-999);
@@ -1108,7 +1108,7 @@ xgas_save(int n_user)
 	 */
 	temp_gas_phase.Set_n_user(n_user);
 	temp_gas_phase.Set_n_user_end(n_user);
-	sprintf(token, "Gas phase after simulation %d.", simulation);
+	snprintf(token, sizeof(token), "Gas phase after simulation %d.", simulation);
 	temp_gas_phase.Set_description(token);
 	temp_gas_phase.Set_new_def(false);
 	temp_gas_phase.Set_solution_equilibria(false);
@@ -2094,10 +2094,10 @@ run_simulations(void)
 #endif
 
 #if defined PHREEQCI_GUI
-			sprintf(token, "\nSimulation %d\n", simulation);
+			snprintf(token, sizeof(token), "\nSimulation %d\n", simulation);
 			screen_msg(token);
 #endif
-			sprintf(token, "Reading input data for simulation %d.", simulation);
+			snprintf(token, sizeof(token), "Reading input data for simulation %d.", simulation);
 
 			dup_print(token, TRUE);
 			if (read_input() == EOF)
@@ -2105,7 +2105,7 @@ run_simulations(void)
 
 			if (title_x.size() > 0)
 			{
-				sprintf(token, "TITLE");
+				snprintf(token, sizeof(token), "TITLE");
 				dup_print(token, TRUE);
 				if (pr.headings == TRUE)
 				{
diff --git a/phreeqcpp/parse.cpp b/phreeqcpp/parse.cpp
index 82eb5400..6ea041d9 100644
--- a/phreeqcpp/parse.cpp
+++ b/phreeqcpp/parse.cpp
@@ -259,7 +259,7 @@ check_eqn(int association)
 
 /* ---------------------------------------------------------------------- */
 int Phreeqc::
-get_charge(char *charge, LDBLE * l_z)
+get_charge(char *charge, size_t charge_size, LDBLE * l_z)
 /* ---------------------------------------------------------------------- */
 /*
  *   Function takes character string and calculates the charge on
@@ -367,7 +367,7 @@ get_charge(char *charge, LDBLE * l_z)
  */
 	if (abs(i) > 1)
 	{
-		if (sprintf(charge, "%-+d", i) == EOF)
+		if (snprintf(charge, charge_size, "%-+d", i) == EOF)
 		{
 			error_string = sformatf(
 					"Error converting charge to character string, %s.",
diff --git a/phreeqcpp/pitzer.cpp b/phreeqcpp/pitzer.cpp
index f2b6a92f..77de08e5 100644
--- a/phreeqcpp/pitzer.cpp
+++ b/phreeqcpp/pitzer.cpp
@@ -129,7 +129,7 @@ pitzer_tidy(void)
 	{
 		for (j = i + 1; j < count_cations; j++)
 		{
-			sprintf(line, "%s %s 1", spec[i]->name, spec[j]->name);
+			snprintf(line, max_line, "%s %s 1", spec[i]->name, spec[j]->name);
 			pzp_ptr = pitz_param_read(line, 2);
 			pzp_ptr->type = TYPE_ETHETA;
 			size_t count_pitz_param = pitz_params.size();
@@ -141,7 +141,7 @@ pitzer_tidy(void)
 	{
 		for (j = i + 1; j < 2 * (int)s.size() + count_anions; j++)
 		{
-			sprintf(line, "%s %s 1", spec[i]->name, spec[j]->name);
+			snprintf(line, max_line, "%s %s 1", spec[i]->name, spec[j]->name);
 			pzp_ptr = pitz_param_read(line, 2);
 			pzp_ptr->type = TYPE_ETHETA;
 			size_t count_pitz_param = pitz_params.size();
diff --git a/phreeqcpp/print.cpp b/phreeqcpp/print.cpp
index 610b6c13..612460be 100644
--- a/phreeqcpp/print.cpp
+++ b/phreeqcpp/print.cpp
@@ -590,7 +590,7 @@ print_gas_phase(void)
 			return (OK);
 		if (gas_unknown->moles < 1e-12)
 		{
-			sprintf(info, "Fixed-pressure gas phase %d dissolved completely",
+			snprintf(info, sizeof(info), "Fixed-pressure gas phase %d dissolved completely",
 				   use.Get_n_gas_phase_user());
 			print_centered(info);
 			return (OK);
@@ -1378,7 +1378,7 @@ print_pp_assemblage(void)
 			x[j]->moles = 0.0;
 		if (state != TRANSPORT && state != PHAST)
 		{
-			sprintf(token, "  %11.3e %11.3e %11.3e",
+			snprintf(token, sizeof(token), "  %11.3e %11.3e %11.3e",
 					(double) (comp_ptr->Get_moles() +
 							  comp_ptr->Get_delta()), (double) x[j]->moles,
 					(double) (x[j]->moles - comp_ptr->Get_moles() -
@@ -1386,7 +1386,7 @@ print_pp_assemblage(void)
 		}
 		else
 		{
-			sprintf(token, " %11.3e %11.3e %11.3e",
+			snprintf(token, sizeof(token), " %11.3e %11.3e %11.3e",
 					(double) comp_ptr->Get_initial_moles(),
 					(double) x[j]->moles,
 					(double) (x[j]->moles - comp_ptr->Get_initial_moles()));
diff --git a/phreeqcpp/readtr.cpp b/phreeqcpp/readtr.cpp
index 85d579ee..cf30b67d 100644
--- a/phreeqcpp/readtr.cpp
+++ b/phreeqcpp/readtr.cpp
@@ -749,21 +749,21 @@ read_transport(void)
 	{
 		if (max_cells == count_length)
 		{
-			sprintf(token,
+			snprintf(token, sizeof(token),
 				"Number of cells is increased to number of 'lengths' %d.",
 				count_length);
 			warning_msg(token);
 		}
 		else if (max_cells == count_disp)
 		{
-			sprintf(token,
+			snprintf(token, sizeof(token),
 				"Number of cells is increased to number of dispersivities %d.",
 				count_disp);
 			warning_msg(token);
 		}
 		else
 		{
-			sprintf(token,
+			snprintf(token, sizeof(token),
 				"Number of mobile cells is increased to (ceil)(number of porosities) / (1 + number of stagnant zones) = %d.",
 				(int) ceil(((double)count_por / (1 + (double)stag_data.count_stag))));
 			warning_msg(token);
@@ -1222,26 +1222,26 @@ dump_cpp(void)
 	fs << "END" << "\n";
 
 	char token[MAX_LENGTH];
-	sprintf(token, "KNOBS\n");
+	snprintf(token, sizeof(token), "KNOBS\n");
 	fs << token;
-	sprintf(token, "\t-iter%15d\n", itmax);
+	snprintf(token, sizeof(token), "\t-iter%15d\n", itmax);
 	fs << token;
-	sprintf(token, "\t-tol %15.3e\n", (double)ineq_tol);
+	snprintf(token, sizeof(token), "\t-tol %15.3e\n", (double)ineq_tol);
 	fs << token;
-	sprintf(token, "\t-step%15.3e\n", (double)step_size);
+	snprintf(token, sizeof(token), "\t-step%15.3e\n", (double)step_size);
 	fs << token;
-	sprintf(token, "\t-pe_s%15.3e\n", (double)pe_step_size);
+	snprintf(token, sizeof(token), "\t-pe_s%15.3e\n", (double)pe_step_size);
 	fs << token;
-	sprintf(token, "\t-diag      ");
+	snprintf(token, sizeof(token), "\t-diag      ");
 	fs << token;
 	if (diagonal_scale == TRUE)
 	{
-		sprintf(token, "true\n");
+		snprintf(token, sizeof(token), "true\n");
 		fs << token;
 	}
 	else
 	{
-		sprintf(token, "false\n");
+		snprintf(token, sizeof(token), "false\n");
 		fs << token;
 	}
 	std::map < int, SelectedOutput >::iterator so_it = SelectedOutput_map.begin();
@@ -1249,223 +1249,223 @@ dump_cpp(void)
 	{
 		current_selected_output = &(so_it->second);
 
-		sprintf(token, "SELECTED_OUTPUT %d\n", current_selected_output->Get_n_user());
+		snprintf(token, sizeof(token), "SELECTED_OUTPUT %d\n", current_selected_output->Get_n_user());
 		fs << token;
-		//sprintf(token, "\t-file  %-15s\n", "sel_o$$$.prn");
+		//snprintf(token, sizeof(token), "\t-file  %-15s\n", "sel_o$$$.prn");
 		//fs << token;
 		fs << "\t-file  " << "sel_o$$$" << current_selected_output->Get_n_user() << ".prn\n";
 		//if (punch.count_totals != 0)
 		if (current_selected_output->Get_totals().size() > 0)
 		{
-			sprintf(token, "\t-tot ");
+			snprintf(token, sizeof(token), "\t-tot ");
 			fs << token;
 			for (size_t i = 0; i < current_selected_output->Get_totals().size(); i++)
 			{
-				sprintf(token, "  %s", current_selected_output->Get_totals()[i].first.c_str());
+				snprintf(token, sizeof(token), "  %s", current_selected_output->Get_totals()[i].first.c_str());
 				fs << token;
 			}
-			sprintf(token, "\n");
+			snprintf(token, sizeof(token), "\n");
 			fs << token;
 		}
 		if (current_selected_output->Get_molalities().size() > 0)
 		{
-			sprintf(token, "\t-mol ");
+			snprintf(token, sizeof(token), "\t-mol ");
 			fs << token;
 			for (size_t i = 0; i < current_selected_output->Get_molalities().size(); i++)
 			{
-				sprintf(token, "  %s", current_selected_output->Get_molalities()[i].first.c_str());
+				snprintf(token, sizeof(token), "  %s", current_selected_output->Get_molalities()[i].first.c_str());
 				fs << token;
 			}
-			sprintf(token, "\n");
+			snprintf(token, sizeof(token), "\n");
 			fs << token;
 		}
 		if (current_selected_output->Get_activities().size() > 0)
 		{
-			sprintf(token, "\t-act ");
+			snprintf(token, sizeof(token), "\t-act ");
 			fs << token;
 			for (size_t i = 0; i < current_selected_output->Get_activities().size(); i++)
 			{
-				sprintf(token, "  %s", current_selected_output->Get_activities()[i].first.c_str());
+				snprintf(token, sizeof(token), "  %s", current_selected_output->Get_activities()[i].first.c_str());
 				fs << token;
 			}
-			sprintf(token, "\n");
+			snprintf(token, sizeof(token), "\n");
 			fs << token;
 		}
 		if (current_selected_output->Get_pure_phases().size() > 0)
 		{
-			sprintf(token, "\t-equ ");
+			snprintf(token, sizeof(token), "\t-equ ");
 			fs << token;
 			for (size_t i = 0; i < current_selected_output->Get_pure_phases().size(); i++)
 			{
-				sprintf(token, "  %s", current_selected_output->Get_pure_phases()[i].first.c_str());
+				snprintf(token, sizeof(token), "  %s", current_selected_output->Get_pure_phases()[i].first.c_str());
 				fs << token;
 			}
-			sprintf(token, "\n");
+			snprintf(token, sizeof(token), "\n");
 			fs << token;
 		}
 		if (current_selected_output->Get_si().size() > 0)
 		{
-			sprintf(token, "\t-si ");
+			snprintf(token, sizeof(token), "\t-si ");
 			fs << token;
 			for (size_t i = 0; i < current_selected_output->Get_si().size(); i++)
 			{
-				sprintf(token, "  %s", current_selected_output->Get_si()[i].first.c_str());
+				snprintf(token, sizeof(token), "  %s", current_selected_output->Get_si()[i].first.c_str());
 				fs << token;
 			}
-			sprintf(token, "\n");
+			snprintf(token, sizeof(token), "\n");
 			fs << token;
 		}
 		if (current_selected_output->Get_gases().size() > 0)
 		{
-			sprintf(token, "\t-gas ");
+			snprintf(token, sizeof(token), "\t-gas ");
 			fs << token;
 			for (size_t i = 0; i < current_selected_output->Get_gases().size(); i++)
 			{
-				sprintf(token, "  %s", current_selected_output->Get_gases()[i].first.c_str());
+				snprintf(token, sizeof(token), "  %s", current_selected_output->Get_gases()[i].first.c_str());
 				fs << token;
 			}
-			sprintf(token, "\n");
+			snprintf(token, sizeof(token), "\n");
 			fs << token;
 		}
 		if (current_selected_output->Get_s_s().size() > 0)
 		{
-			sprintf(token, "\t-solid_solutions ");
+			snprintf(token, sizeof(token), "\t-solid_solutions ");
 			fs << token;
 			for (size_t i = 0; i < current_selected_output->Get_s_s().size(); i++)
 			{
-				sprintf(token, "  %s", current_selected_output->Get_s_s()[i].first.c_str());
+				snprintf(token, sizeof(token), "  %s", current_selected_output->Get_s_s()[i].first.c_str());
 				fs << token;
 			}
-			sprintf(token, "\n");
+			snprintf(token, sizeof(token), "\n");
 			fs << token;
 		}
 		if (current_selected_output->Get_kinetics().size() > 0)
 		{
-			sprintf(token, "\t-kin ");
+			snprintf(token, sizeof(token), "\t-kin ");
 			fs << token;
 			for (size_t i = 0; i < current_selected_output->Get_kinetics().size(); i++)
 			{
-				sprintf(token, "  %s", current_selected_output->Get_kinetics()[i].first.c_str());
+				snprintf(token, sizeof(token), "  %s", current_selected_output->Get_kinetics()[i].first.c_str());
 				fs << token;
 			}
-			sprintf(token, "\n");
+			snprintf(token, sizeof(token), "\n");
 			fs << token;
 		}
 	}
-	sprintf(token, "TRANSPORT\n");
+	snprintf(token, sizeof(token), "TRANSPORT\n");
 	fs << token;
-	sprintf(token, "\t-cells %6d\n", count_cells);
+	snprintf(token, sizeof(token), "\t-cells %6d\n", count_cells);
 	fs << token;
-	sprintf(token, "\t-shifts%6d%6d\n", count_shifts, ishift);
+	snprintf(token, sizeof(token), "\t-shifts%6d%6d\n", count_shifts, ishift);
 	fs << token;
-	sprintf(token, "\t-output_frequency %6d\n", print_modulus);
+	snprintf(token, sizeof(token), "\t-output_frequency %6d\n", print_modulus);
 	fs << token;
-	sprintf(token, "\t-selected_output_frequency %6d\n",
+	snprintf(token, sizeof(token), "\t-selected_output_frequency %6d\n",
 		punch_modulus);
 	fs << token;
-	sprintf(token, "\t-bcon  %6d%6d\n", bcon_first, bcon_last);
+	snprintf(token, sizeof(token), "\t-bcon  %6d%6d\n", bcon_first, bcon_last);
 	fs << token;
-	sprintf(token, "\t-timest %13.5e\n", (double)timest);
+	snprintf(token, sizeof(token), "\t-timest %13.5e\n", (double)timest);
 	fs << token;
 	if (!high_precision)
 	{
-		sprintf(token, "\t-diffc  %13.5e\n", (double)diffc);
+		snprintf(token, sizeof(token), "\t-diffc  %13.5e\n", (double)diffc);
 		fs << token;
 	}
 	else
 	{
-		sprintf(token, "\t-diffc  %20.12e\n", (double)diffc);
+		snprintf(token, sizeof(token), "\t-diffc  %20.12e\n", (double)diffc);
 		fs << token;
 	}
-	sprintf(token, "\t-tempr  %13.5e\n", (double)tempr);
+	snprintf(token, sizeof(token), "\t-tempr  %13.5e\n", (double)tempr);
 	fs << token;
 	if (correct_disp == TRUE)
 	{
-		sprintf(token, "\t-correct_disp %s\n", "True");
+		snprintf(token, sizeof(token), "\t-correct_disp %s\n", "True");
 		fs << token;
 	}
 	else
 	{
-		sprintf(token, "\t-correct_disp %s\n", "False");
+		snprintf(token, sizeof(token), "\t-correct_disp %s\n", "False");
 		fs << token;
 	}
-	sprintf(token, "\t-length\n");
+	snprintf(token, sizeof(token), "\t-length\n");
 	fs << token;
 	for (int i = 1; i <= count_cells; i++)
 	{
-		sprintf(token, "%12.3e", (double)cell_data[i].length);
+		snprintf(token, sizeof(token), "%12.3e", (double)cell_data[i].length);
 		fs << token;
 		if (i > 0 && (i % 8) == 0)
 		{
-			sprintf(token, "\n");
+			snprintf(token, sizeof(token), "\n");
 			fs << token;
 		}
 	}
-	sprintf(token, "\n");
+	snprintf(token, sizeof(token), "\n");
 	fs << token;
-	sprintf(token, "\t-disp\n");
+	snprintf(token, sizeof(token), "\t-disp\n");
 	fs << token;
 	for (int i = 1; i <= count_cells; i++)
 	{
 		if (!high_precision)
 		{
-			sprintf(token, "%12.3e", (double)cell_data[i].disp);
+			snprintf(token, sizeof(token), "%12.3e", (double)cell_data[i].disp);
 			fs << token;
 		}
 		else
 		{
-			sprintf(token, "%20.12e", (double)cell_data[i].disp);
+			snprintf(token, sizeof(token), "%20.12e", (double)cell_data[i].disp);
 			fs << token;
 		}
 		if (i > 0 && (i % 8) == 0)
 		{
-			sprintf(token, "\n");
+			snprintf(token, sizeof(token), "\n");
 			fs << token;
 		}
 	}
-	sprintf(token, "\n");
+	snprintf(token, sizeof(token), "\n");
 	fs << token;
-	sprintf(token, "\t-punch_cells");
+	snprintf(token, sizeof(token), "\t-punch_cells");
 	fs << token;
 	l = 0;
 	for (int i = 0; i < all_cells; i++)
 	{
 		if (cell_data[i].punch != TRUE)
 			continue;
-		sprintf(token, "  %d", i);
+		snprintf(token, sizeof(token), "  %d", i);
 		fs << token;
 		l++;
 		if ((l % 20) == 0)
 		{
-			sprintf(token, "\n");
+			snprintf(token, sizeof(token), "\n");
 			fs << token;
 		}
 	}
-	sprintf(token, "\n");
+	snprintf(token, sizeof(token), "\n");
 	fs << token;
-	sprintf(token, "\t-print_cells");
+	snprintf(token, sizeof(token), "\t-print_cells");
 	fs << token;
 	l = 0;
 	for (int i = 0; i < all_cells; i++)
 	{
 		if (cell_data[i].print != TRUE)
 			continue;
-		sprintf(token, "  %d", i);
+		snprintf(token, sizeof(token), "  %d", i);
 		fs << token;
 		l++;
 		if ((l % 20) == 0)
 		{
-			sprintf(token, "\n");
+			snprintf(token, sizeof(token), "\n");
 			fs << token;
 		}
 	}
-	sprintf(token, "\n");
+	snprintf(token, sizeof(token), "\n");
 	fs << token;
-	sprintf(token, "\t-dump            $$$.dmp\n");
+	snprintf(token, sizeof(token), "\t-dump            $$$.dmp\n");
 	fs << token;
-	sprintf(token, "\t-dump_frequency  %d\n", dump_modulus);
+	snprintf(token, sizeof(token), "\t-dump_frequency  %d\n", dump_modulus);
 	fs << token;
-	sprintf(token, "\t-dump_restart    %d\n", transport_step + 1);
+	snprintf(token, sizeof(token), "\t-dump_restart    %d\n", transport_step + 1);
 	fs << token;
 
 #if defined MULTICHART
@@ -1473,7 +1473,7 @@ dump_cpp(void)
 	chart_handler.dump(fs, 0);
 #endif
 
-	sprintf(token, "END\n");
+	snprintf(token, sizeof(token), "END\n");
 	fs << token;
 	return (OK);
 }
diff --git a/phreeqcpp/transport.cpp b/phreeqcpp/transport.cpp
index 32e0e0a8..36dda3cc 100644
--- a/phreeqcpp/transport.cpp
+++ b/phreeqcpp/transport.cpp
@@ -372,7 +372,7 @@ transport(void)
 			/* multi_D calc's are OK if all cells have the same amount of water */
 			 if (multi_Dflag == TRUE)
 			{
-				sprintf(token, "multi_D calc's and stagnant: define MIXing factors explicitly, or \n\t give in -multi_D the Dw used for calculating the mobile-immobile exchange factor.");
+				snprintf(token, sizeof(token), "multi_D calc's and stagnant: define MIXing factors explicitly, or \n\t give in -multi_D the Dw used for calculating the mobile-immobile exchange factor.");
 				warning_msg(token);
 			}
 			
@@ -497,10 +497,10 @@ transport(void)
 		* Now transport
 		*/
 		if (implicit)
-			sprintf(token, "\nCalculating implicit transport: %d (mobile) cells, %d shifts, %d mixruns, max. mixf = %g.\n\n",
+			snprintf(token, sizeof(token), "\nCalculating implicit transport: %d (mobile) cells, %d shifts, %d mixruns, max. mixf = %g.\n\n",
 				count_cells, count_shifts - transport_start + 1, nmix, max_mixf);
 		else
-			sprintf(token, "\nCalculating transport: %d (mobile) cells, %d shifts, %d mixruns...\n\n",
+			snprintf(token, sizeof(token), "\nCalculating transport: %d (mobile) cells, %d shifts, %d mixruns...\n\n",
 				count_cells, count_shifts - transport_start + 1, nmix);
 		warning_msg(token);
 		max_iter = 0;
@@ -544,14 +544,14 @@ transport(void)
 					mixrun = j;
 					if (multi_Dflag && j == floor((LDBLE)nmix / 2))
 					{
-						//sprintf(token,
+						//snprintf(token, sizeof(token),
 						//		"Transport step %3d. Multicomponent diffusion run %3d.",
 						//		transport_step, j);
 						//dup_print(token, FALSE);
 					}
 					else if (!multi_Dflag)
 					{
-						sprintf(token, "Transport step %3d. Mixrun %3d.",
+						snprintf(token, sizeof(token), "Transport step %3d. Mixrun %3d.",
 							transport_step, j);
 						dup_print(token, FALSE);
 					}
@@ -595,11 +595,11 @@ transport(void)
 							max_iter = overall_iterations;
 						cell_no = i;
 						if (multi_Dflag)
-							sprintf(token,
+							snprintf(token, sizeof(token),
 								"Transport step %3d. MCDrun %3d. Cell %3d. (Max. iter %3d)",
 								transport_step, j, i, max_iter);
 						else
-							sprintf(token,
+							snprintf(token, sizeof(token),
 								"Transport step %3d. Mixrun %3d. Cell %3d. (Max. iter %3d)",
 								transport_step, j, i, max_iter);
 						status(0, token);
@@ -665,7 +665,7 @@ transport(void)
 			*/
 			if (ishift != 0)
 			{
-				sprintf(token, "Transport step %3d.", transport_step);
+				snprintf(token, sizeof(token), "Transport step %3d.", transport_step);
 				dup_print(token, FALSE);
 				if (b_c == 1)
 					rate_sim_time_start = ((double)transport_step - 1) * 
@@ -758,11 +758,11 @@ transport(void)
 						kin_time /= 2;
 					cell_no = i;
 					if (multi_Dflag)
-						sprintf(token,
+						snprintf(token, sizeof(token),
 							"Transport step %3d. MCDrun %3d. Cell %3d. (Max. iter %3d)",
 							transport_step, 0, i, max_iter);
 					else
-						sprintf(token,
+						snprintf(token, sizeof(token),
 							"Transport step %3d. Mixrun %3d. Cell %3d. (Max. iter %3d)",
 							transport_step, 0, i, max_iter);
 					status(0, token);
@@ -807,14 +807,14 @@ transport(void)
 				mixrun = j;
 				if (multi_Dflag && j == nmix && (transport_step % print_modulus == 0))
 				{
-					sprintf(token,
+					snprintf(token, sizeof(token),
 						"Transport step %3d. Multicomponent diffusion run %3d.",
 						transport_step, j);
 					dup_print(token, FALSE);
 				}
 				else if (!multi_Dflag)
 				{
-					sprintf(token, "Transport step %3d. Mixrun %3d.",
+					snprintf(token, sizeof(token), "Transport step %3d. Mixrun %3d.",
 						transport_step, j);
 					dup_print(token, FALSE);
 				}
@@ -862,11 +862,11 @@ transport(void)
 						max_iter = overall_iterations;
 					cell_no = i;
 					if (multi_Dflag)
-						sprintf(token,
+						snprintf(token, sizeof(token),
 							"Transport step %3d. MCDrun %3d. Cell %3d. (Max. iter %3d)",
 							transport_step, j, i, max_iter);
 					else
-						sprintf(token,
+						snprintf(token, sizeof(token),
 							"Transport step %3d. Mixrun %3d. Cell %3d. (Max. iter %3d)",
 							transport_step, j, i, max_iter);
 					status(0, token);
@@ -959,14 +959,14 @@ transport(void)
 
 		if (multi_Dflag && moles_added[0].moles > 0)
 		{
-			sprintf(token,
+			snprintf(token, sizeof(token),
 				"\nFor balancing negative concentrations in MCD, added in total to the system:");
 			warning_msg(token);
 			for (i = 0; i < count_moles_added; i++)
 			{
 				if (!moles_added[i].moles)
 					break;
-				sprintf(token,
+				snprintf(token, sizeof(token),
 					"\t %.4e moles %s.",
 					(double)moles_added[i].moles, moles_added[i].name);
 				warning_msg(token);
@@ -1246,7 +1246,7 @@ init_mix(void)
 				m = (LDBLE *)free_check_null(m);
 				m1 = (LDBLE *)free_check_null(m1);
 				char token[MAX_LENGTH];
-				sprintf(token, "Calculated number of mixes %g, is beyond program limit,\nERROR: please set implicit true, or decrease time_step, or increase cell-lengths.", 2.25 * maxmix);
+				snprintf(token, sizeof(token), "Calculated number of mixes %g, is beyond program limit,\nERROR: please set implicit true, or decrease time_step, or increase cell-lengths.", 2.25 * maxmix);
 				error_msg(token, STOP);
 			}
 			if (bcon_first == 1 || bcon_last == 1)
@@ -1367,7 +1367,7 @@ init_mix(void)
 				m = (LDBLE *)free_check_null(m);
 				m1 = (LDBLE *)free_check_null(m1);
 				char token[MAX_LENGTH];
-				sprintf(token, "Calculated number of mixes %g, is beyond program limit,\nERROR: please set implicit true, or decrease time_step, or increase cell-lengths.", 1.5 * maxmix);
+				snprintf(token, sizeof(token), "Calculated number of mixes %g, is beyond program limit,\nERROR: please set implicit true, or decrease time_step, or increase cell-lengths.", 1.5 * maxmix);
 				error_msg(token, STOP);
 			}
 			l_nmix = 1 + (int) floor(1.5 * maxmix);
@@ -1950,7 +1950,7 @@ fill_spec(int l_cell_no, int ref_cell)
 				{
 					if (!warn_MCD_X)
 					{
-						sprintf(token,
+						snprintf(token, sizeof(token),
 							"MCD found more than 1 exchanger, uses X for interlayer diffusion.");
 						warning_msg(token);
 						warn_MCD_X = 1;
@@ -3593,7 +3593,7 @@ multi_D(LDBLE DDt, int mobile_cell, int stagnant)
 				}
 				if (temp < -1e-12)
 				{
-					sprintf(token,
+					snprintf(token, sizeof(token),
 						"Negative concentration in MCD: added %.4e moles %s in cell %d",
 						(double)-temp, it->first.c_str(), i);
 					warning_msg(token);
diff --git a/phreeqcpp/utilities.cpp b/phreeqcpp/utilities.cpp
index 67a030ee..d655f656 100644
--- a/phreeqcpp/utilities.cpp
+++ b/phreeqcpp/utilities.cpp
@@ -567,7 +567,7 @@ get_token(const char** eqnaddr, std::string& string, LDBLE* l_z, int* l)
 		/*
 		 *   Charge has been written, now need to check if charge has legal format
 		 */
-		if (get_charge(charge, l_z) == OK)
+		if (get_charge(charge, MAX_LENGTH, l_z) == OK)
 		{
 			string.append(charge);
 		}
@@ -1193,37 +1193,37 @@ status(int count, const char *str, bool rk_string)
 			{
 				stdstr = str;
 			}
-			sprintf(sim_str, "\rSimulation %d.", simulation);
-			sprintf(state_str, " ");
-			sprintf(spin_str, " ");
+			snprintf(sim_str, sizeof(sim_str), "\rSimulation %d.", simulation);
+			snprintf(state_str, sizeof(state_str), " ");
+			snprintf(spin_str, sizeof(spin_str), " ");
 			switch (state)
 			{
 			default:
 				break;
 			case INITIAL_SOLUTION:
-				sprintf(state_str, "Initial solution %d.", use.Get_solution_ptr()->Get_n_user());
+				snprintf(state_str, sizeof(state_str), "Initial solution %d.", use.Get_solution_ptr()->Get_n_user());
 				break;
 			case INITIAL_EXCHANGE:
-				sprintf(state_str, "Initial exchange %d.", use.Get_exchange_ptr()->Get_n_user());
+				snprintf(state_str, sizeof(state_str), "Initial exchange %d.", use.Get_exchange_ptr()->Get_n_user());
 				break;
 			case INITIAL_SURFACE:
-				sprintf(state_str, "Initial surface %d.", use.Get_surface_ptr()->Get_n_user());
+				snprintf(state_str, sizeof(state_str), "Initial surface %d.", use.Get_surface_ptr()->Get_n_user());
 				break;
 			case INVERSE:
-				sprintf(state_str, "Inverse %d. Models = %d.", use.Get_inverse_ptr()->n_user, count);
+				snprintf(state_str, sizeof(state_str), "Inverse %d. Models = %d.", use.Get_inverse_ptr()->n_user, count);
 				break;
 			case REACTION:
 				if (use.Get_kinetics_in() == TRUE)
 				{
-					sprintf(state_str, "Kinetic step %d.", reaction_step);
+					snprintf(state_str, sizeof(state_str), "Kinetic step %d.", reaction_step);
 				}
 				else
 				{
-					sprintf(state_str, "Reaction step %d.", reaction_step);
+					snprintf(state_str, sizeof(state_str), "Reaction step %d.", reaction_step);
 				}
 				break;
 			case ADVECTION:
-				sprintf(state_str, "Advection, shift %d.", advection_step);
+				snprintf(state_str, sizeof(state_str), "Advection, shift %d.", advection_step);
 				break;
 			}
 			spinner++;

From b32560efa0718ceb1afc7d5b2abf43011d0063c9 Mon Sep 17 00:00:00 2001
From: "Charlton, Scott R" <charlton@usgs.gov>
Date: Sat, 14 Jan 2023 22:14:20 -0700
Subject: [PATCH 034/384] [iphreeqc] Issue 8 -- change sprintf to snprintf for
 CRAN (#9)

---
 IPhreeqc.cpp                 |  10 +--
 IPhreeqc_interface_F.cpp     |   4 +-
 fwrap.cpp                    |   4 +-
 phreeqcpp/PBasic.cpp         |  39 +++++-----
 phreeqcpp/PBasic.h           |   1 +
 phreeqcpp/PHRQ_io_output.cpp |   4 +-
 phreeqcpp/Phreeqc.h          |   2 +-
 phreeqcpp/ReadClass.cxx      |   6 +-
 phreeqcpp/basicsubs.cpp      |   3 +-
 phreeqcpp/class_main.cpp     |  11 ++-
 phreeqcpp/inverse.cpp        |  60 +++++++--------
 phreeqcpp/kinetics.cpp       |   2 +-
 phreeqcpp/mainsubs.cpp       |  22 +++---
 phreeqcpp/parse.cpp          |   4 +-
 phreeqcpp/pitzer.cpp         |   4 +-
 phreeqcpp/print.cpp          |   6 +-
 phreeqcpp/readtr.cpp         | 140 +++++++++++++++++------------------
 phreeqcpp/transport.cpp      |  40 +++++-----
 phreeqcpp/utilities.cpp      |  22 +++---
 19 files changed, 196 insertions(+), 188 deletions(-)

diff --git a/IPhreeqc.cpp b/IPhreeqc.cpp
index d5f4640c..e648b313 100644
--- a/IPhreeqc.cpp
+++ b/IPhreeqc.cpp
@@ -485,7 +485,7 @@ VRESULT IPhreeqc::GetSelectedOutputValue(int row, int col, VAR* pVAR)
 	{
 		char buffer[120];
 		v = VR_INVALIDARG;
-		::sprintf(buffer, "GetSelectedOutputValue: VR_INVALIDARG Invalid selected-output user number %d.\n", this->CurrentSelectedOutputUserNumber);
+		::snprintf(buffer, sizeof(buffer), "GetSelectedOutputValue: VR_INVALIDARG Invalid selected-output user number %d.\n", this->CurrentSelectedOutputUserNumber);
 		this->AddError(buffer);
 		this->update_errors();
 	}
@@ -512,13 +512,13 @@ VRESULT IPhreeqc::GetSelectedOutputValue2(int row, int col, int *vtype, double*
 	case TT_LONG:
 		*vtype = TT_DOUBLE;
 		*dvalue = (double)v.lVal;
-		::sprintf(buffer, "%ld", v.lVal);
+		::snprintf(buffer, sizeof(buffer), "%ld", v.lVal);
 		::strncpy(svalue, buffer, svalue_length);
 		break;
 	case TT_DOUBLE:
 		*vtype = v.type;
 		*dvalue = v.dVal;
-		::sprintf(buffer, "%23.15e", v.dVal);
+		::snprintf(buffer, sizeof(buffer), "%23.15e", v.dVal);
 		::strncpy(svalue, buffer, svalue_length);
 		break;
 	case TT_STRING:
@@ -1238,7 +1238,7 @@ void IPhreeqc::do_run(const char* sz_routine, std::istream* pis, PFN_PRERUN_CALL
 #ifdef PHREEQ98
    		AddSeries = !connect_simulations;
 #endif
-		::sprintf(token, "Reading input data for simulation %d.", this->PhreeqcPtr->simulation);
+		::snprintf(token, sizeof(token), "Reading input data for simulation %d.", this->PhreeqcPtr->simulation);
 
 		// bool save_punch_in = this->PhreeqcPtr->SelectedOutput_map.size() > 0;
 
@@ -1270,7 +1270,7 @@ void IPhreeqc::do_run(const char* sz_routine, std::istream* pis, PFN_PRERUN_CALL
 		ASSERT(this->PhreeqcPtr->SelectedOutput_map.size() == this->SelectedOutputStringMap.size());
 		if (!this->PhreeqcPtr->title_x.empty())
 		{
-			::sprintf(token, "TITLE");
+			::snprintf(token, sizeof(token), "TITLE");
 			this->PhreeqcPtr->dup_print(token, TRUE);
 			if (this->PhreeqcPtr->pr.headings == TRUE)
 			{
diff --git a/IPhreeqc_interface_F.cpp b/IPhreeqc_interface_F.cpp
index ab1125de..80c2ed14 100644
--- a/IPhreeqc_interface_F.cpp
+++ b/IPhreeqc_interface_F.cpp
@@ -318,13 +318,13 @@ GetSelectedOutputValueF(int *id, int *row, int *col, int *vtype, double* dvalue,
 	case TT_LONG:
 		*vtype = TT_DOUBLE;
 		*dvalue = (double)v.lVal;
-		::sprintf(buffer, "%ld", v.lVal);
+		::snprintf(buffer, sizeof(buffer), "%ld", v.lVal);
 		padfstring(svalue, buffer, svalue_length);
 		break;
 	case TT_DOUBLE:
 		*vtype = v.type;
 		*dvalue = v.dVal;
-		::sprintf(buffer, "%23.15e", v.dVal);
+		::snprintf(buffer, sizeof(buffer), "%23.15e", v.dVal);
 		padfstring(svalue, buffer, svalue_length);
 		break;
 	case TT_STRING:
diff --git a/fwrap.cpp b/fwrap.cpp
index 2c096f93..bdec8e5a 100644
--- a/fwrap.cpp
+++ b/fwrap.cpp
@@ -347,13 +347,13 @@ GetSelectedOutputValueF(int *id, int *row, int *col, int *vtype, double* dvalue,
 	case TT_LONG:
 		*vtype = TT_DOUBLE;
 		*dvalue = (double)v.lVal;
-		::sprintf(buffer, "%ld", v.lVal);
+		::snprintf(buffer, sizeof(buffer), "%ld", v.lVal);
 		padfstring(svalue, buffer, (unsigned int) svalue_length);
 		break;
 	case TT_DOUBLE:
 		*vtype = v.type;
 		*dvalue = v.dVal;
-		::sprintf(buffer, "%23.15e", v.dVal);
+		::snprintf(buffer, sizeof(buffer), "%23.15e", v.dVal);
 		padfstring(svalue, buffer, (unsigned int) svalue_length);
 		break;
 	case TT_STRING:
diff --git a/phreeqcpp/PBasic.cpp b/phreeqcpp/PBasic.cpp
index 09016cd9..7233f91c 100644
--- a/phreeqcpp/PBasic.cpp
+++ b/phreeqcpp/PBasic.cpp
@@ -499,22 +499,22 @@ numtostr(char * Result, LDBLE n)
 		//if (PhreeqcPtr->current_selected_output != NULL &&
 		//	!PhreeqcPtr->current_selected_output->Get_high_precision())
 		//{
-		//	sprintf(l_s, "%12.0f", (double) n);
+		//	snprintf(l_s, PhreeqcPtr->max_line, "%12.0f", (double) n);
 		//}
 		//else
 		//{
-		//	sprintf(l_s, "%20.0f", (double) n);
+		//	snprintf(l_s, PhreeqcPtr->max_line, "%20.0f", (double) n);
 		//}
 		bool temp_high_precision = (PhreeqcPtr->current_selected_output != NULL) ? 
 			PhreeqcPtr->current_selected_output->Get_high_precision() : 
 			PhreeqcPtr->high_precision;
 		if (!temp_high_precision)
 		{
-			sprintf(l_s, "%12.0f", (double) n);
+			snprintf(l_s, PhreeqcPtr->max_line, "%12.0f", (double) n);
 		}
 		else
 		{
-			sprintf(l_s, "%20.0f", (double) n);
+			snprintf(l_s, PhreeqcPtr->max_line, "%20.0f", (double) n);
 		}
 	}
 	else
@@ -524,11 +524,11 @@ numtostr(char * Result, LDBLE n)
 			PhreeqcPtr->high_precision;
 		if (!temp_high_precision)
 		{
-			sprintf(l_s, "%12.4e", (double) n);
+			snprintf(l_s, PhreeqcPtr->max_line, "%12.4e", (double) n);
 		}
 		else
 		{
-			sprintf(l_s, "%20.12e", (double) n);
+			snprintf(l_s, PhreeqcPtr->max_line, "%20.12e", (double) n);
 		}
 	}
 	i = (int) strlen(l_s) + 1;
@@ -539,8 +539,8 @@ numtostr(char * Result, LDBLE n)
 	PhreeqcPtr->free_check_null(l_s);
 	return (Result);
 /*  } else {
-    if (PhreeqcPtr->punch.high_precision == FALSE) sprintf(l_s, "%30.10f", n);
-      else sprintf(l_s, "%30.12f", n);
+    if (PhreeqcPtr->punch.high_precision == FALSE) snprintf(l_s, PhreeqcPtr->max_line, "%30.10f", n);
+      else snprintf(l_s, PhreeqcPtr->max_line, "%30.12f", n);
     i = strlen(l_s) + 1;
     do {
       i--;
@@ -612,6 +612,7 @@ parse(char * l_inbuf, tokenrec ** l_buf)
 				if (j + 1 > m)
 					m = j + 1;
 				t->UU.sp = (char *) PhreeqcPtr->PHRQ_calloc(m, sizeof(char));
+				t->sp_sz = m;
 				if (t->UU.sp == NULL)
 				{
 					PhreeqcPtr->malloc_error();
@@ -739,6 +740,7 @@ parse(char * l_inbuf, tokenrec ** l_buf)
 							if (m < 256)
 								m = 256;
 							t->UU.sp = (char *) PhreeqcPtr->PHRQ_calloc(m, sizeof(char));
+							t->sp_sz = m;
 							if (t->UU.sp == NULL)
 							{
 								PhreeqcPtr->malloc_error();
@@ -746,7 +748,7 @@ parse(char * l_inbuf, tokenrec ** l_buf)
 								exit(4);
 #endif
 							}
-							sprintf(t->UU.sp, "%.*s",
+							snprintf(t->UU.sp, t->sp_sz, "%.*s",
 									(int) (strlen(l_inbuf) - i + 1),
 									l_inbuf + i - 1);
 							i = (int) strlen(l_inbuf) + 1;
@@ -2232,7 +2234,7 @@ factor(struct LOC_exec * LINK)
 		{
 			if (PhreeqcPtr->use.Get_mix_in())
 			{
-				sprintf(string, "Mix %d", PhreeqcPtr->use.Get_n_mix_user());
+				snprintf(string, sizeof(string), "Mix %d", PhreeqcPtr->use.Get_n_mix_user());
 				n.UU.sval = PhreeqcPtr->string_duplicate(string);
 			}
 			else
@@ -2251,7 +2253,7 @@ factor(struct LOC_exec * LINK)
 		}
 		else if (PhreeqcPtr->state == ADVECTION || PhreeqcPtr->state == TRANSPORT || PhreeqcPtr->state == PHAST)
 		{
-			sprintf(string, "Cell %d", PhreeqcPtr->cell_no);
+			snprintf(string, sizeof(string), "Cell %d", PhreeqcPtr->cell_no);
 			n.UU.sval = PhreeqcPtr->string_duplicate(string);
 		}
 		else
@@ -3608,7 +3610,7 @@ factor(struct LOC_exec * LINK)
 
 		std::string std_num;
 		{
-			sprintf(token, "%*.*e", length, width, nmbr);
+			snprintf(token, sizeof(token), "%*.*e", length, width, nmbr);
 			std_num = token;
 		}
 
@@ -3651,7 +3653,7 @@ factor(struct LOC_exec * LINK)
 
 		std::string std_num;
 		{
-			sprintf(token, "%*.*f", length, width, nmbr);
+			snprintf(token, sizeof(token), "%*.*f", length, width, nmbr);
 			std_num = token;
 		}
 
@@ -4729,12 +4731,12 @@ cmdload(bool merging, char * name, struct LOC_exec *LINK)
 		cmdnew(LINK);
 	if (f != NULL)
 	{
-		sprintf(STR1, "%s.TEXT", name);
+		snprintf(STR1, sizeof(STR1), "%s.TEXT", name);
 		f = freopen(STR1, "r", f);
 	}
 	else
 	{
-		sprintf(STR1, "%s.TEXT", name);
+		snprintf(STR1, sizeof(STR1), "%s.TEXT", name);
 		f = fopen(STR1, "r");
 	}
 	if (f == NULL)
@@ -7213,6 +7215,7 @@ _NilCheck(void)
 	return _Escape(-3);
 }
 
+#ifdef SKIP
 /* The following is suitable for the HP Pascal operating system.
    It might want to be revised when emulating another system. */
 
@@ -7233,7 +7236,7 @@ _ShowEscape(char *buf, int code, int ior, char *prefix)
 	}
 	if (code == -10)
 	{
-		sprintf(bufp, "Pascal system I/O error %d", ior);
+		snprintf(bufp, sizeof(bufp), "Pascal system I/O error %d", ior); // FIXME -- replace sizeof
 		switch (ior)
 		{
 		case 3:
@@ -7273,7 +7276,7 @@ _ShowEscape(char *buf, int code, int ior, char *prefix)
 	}
 	else
 	{
-		sprintf(bufp, "Pascal system error %d", code);
+		snprintf(bufp, sizeof(bufp), "Pascal system error %d", code); // FIXME -- replace sizeof
 		switch (code)
 		{
 		case -2:
@@ -7307,7 +7310,7 @@ _ShowEscape(char *buf, int code, int ior, char *prefix)
 	}
 	return buf;
 }
-
+#endif
 int PBasic::
 _Escape(int code)
 {
diff --git a/phreeqcpp/PBasic.h b/phreeqcpp/PBasic.h
index 749b7077..95d77db2 100644
--- a/phreeqcpp/PBasic.h
+++ b/phreeqcpp/PBasic.h
@@ -79,6 +79,7 @@ typedef struct tokenrec
 //#ifdef PHREEQCI_GUI
 	size_t n_sz;
 	char *sz_num;
+	size_t sp_sz;
 //#endif
 } tokenrec;
 
diff --git a/phreeqcpp/PHRQ_io_output.cpp b/phreeqcpp/PHRQ_io_output.cpp
index 5eaeb5c1..8cc33f05 100644
--- a/phreeqcpp/PHRQ_io_output.cpp
+++ b/phreeqcpp/PHRQ_io_output.cpp
@@ -136,7 +136,7 @@ fpunchf_user(int user_index, const char *format, double d)
 			warning_msg(error_string);
 			fpunchf_user_s_warning = 1;
 		}
-		sprintf(fpunchf_user_buffer, "no_heading_%d",
+		snprintf(fpunchf_user_buffer, sizeof(fpunchf_user_buffer), "no_heading_%d",
 				(user_index - user_punch_count_headings) + 1);
 		name = fpunchf_user_buffer;
 	}
@@ -173,7 +173,7 @@ fpunchf_user(int user_index, const char *format, char * d)
 			warning_msg(error_string);
 			fpunchf_user_s_warning = 1;
 		}
-		sprintf(fpunchf_user_buffer, "no_heading_%d",
+		snprintf(fpunchf_user_buffer, sizeof(fpunchf_user_buffer), "no_heading_%d",
 				(user_index - user_punch_count_headings) + 1);
 		name = fpunchf_user_buffer;
 	}
diff --git a/phreeqcpp/Phreeqc.h b/phreeqcpp/Phreeqc.h
index dd414fb2..c3f20aae 100644
--- a/phreeqcpp/Phreeqc.h
+++ b/phreeqcpp/Phreeqc.h
@@ -481,7 +481,7 @@ public:
 
 	// parse.cpp -------------------------------
 	int check_eqn(int association);
-	int get_charge(char* charge, LDBLE* z);
+	int get_charge(char* charge, size_t charge_size, LDBLE* z);
 	int get_elt(const char** t_ptr, std::string& element, int* i);
 	int get_elts_in_species(const char** t_ptr, LDBLE coef);
 	int get_num(const char** t_ptr, LDBLE* num);
diff --git a/phreeqcpp/ReadClass.cxx b/phreeqcpp/ReadClass.cxx
index 937d6575..fda93428 100644
--- a/phreeqcpp/ReadClass.cxx
+++ b/phreeqcpp/ReadClass.cxx
@@ -551,7 +551,7 @@ run_as_cells(void)
 			rate_sim_time = 0;
 			for (reaction_step = 1; reaction_step <= count_steps; reaction_step++)
 			{
-				sprintf(token, "Reaction step %d.", reaction_step);
+				snprintf(token, sizeof(token), "Reaction step %d.", reaction_step);
 				if (reaction_step > 1 && incremental_reactions == FALSE)
 				{
 					copy_use(-2);
@@ -635,7 +635,7 @@ run_as_cells(void)
 			rate_sim_time = 0;
 			reaction_step = 1;
 
-			sprintf(token, "Reaction step %d.", reaction_step);
+			snprintf(token, sizeof(token), "Reaction step %d.", reaction_step);
 
 			dup_print(token, FALSE);
 			/*
@@ -763,7 +763,7 @@ run_as_cells(void)
 		rate_sim_time = 0;
 		for (reaction_step = 1; reaction_step <= count_steps; reaction_step++)
 		{
-			sprintf(token, "Reaction step %d.", reaction_step);
+			snprintf(token, sizeof(token), "Reaction step %d.", reaction_step);
 			if (reaction_step > 1 && incremental_reactions == FALSE)
 			{
 				copy_use(-2);
diff --git a/phreeqcpp/basicsubs.cpp b/phreeqcpp/basicsubs.cpp
index a21f34d5..3e93470b 100644
--- a/phreeqcpp/basicsubs.cpp
+++ b/phreeqcpp/basicsubs.cpp
@@ -2097,12 +2097,13 @@ match_elts_in_species(const char *name, const char *mytemplate)
 	 * write out string
 	 */
 	token[0] = '\0';
+	assert(MAX_LENGTH == sizeof(token1));
 	for (i = 0; i < count_match_tokens; i++)
 	{
 		strcat(token, match_vector[i].first.c_str());
 		if (match_vector[i].second != 1.0)
 		{
-			sprintf(token1, "%g", (double) match_vector[i].second);
+			snprintf(token1, sizeof(token1), "%g", (double) match_vector[i].second);
 			strcat(token, token1);
 		}
 	}
diff --git a/phreeqcpp/class_main.cpp b/phreeqcpp/class_main.cpp
index 74721e86..fe3d0e77 100644
--- a/phreeqcpp/class_main.cpp
+++ b/phreeqcpp/class_main.cpp
@@ -1,3 +1,6 @@
+#ifdef DOS
+#include <windows.h>
+#endif
 #include "Phreeqc.h"
 
 #include "NameDouble.h"
@@ -296,9 +299,9 @@ write_banner(void)
 
 	/* version */
 #ifdef NPP
-	len = sprintf(buffer, "* PHREEQC-%s *", "3.7.1");
+	len = snprintf(buffer, sizeof(buffer), "* PHREEQC-%s *", "3.7.1");
 #else
-	len = sprintf(buffer, "* PHREEQC-%s *", "@VERSION@");
+	len = snprintf(buffer, sizeof(buffer), "* PHREEQC-%s *", "@VERSION@");
 #endif
 	indent = (44 - len) / 2;
 	screen_msg(sformatf("%14c║%*c%s%*c║\n", ' ', indent, ' ', buffer,
@@ -320,9 +323,9 @@ write_banner(void)
 
 	/* date */
 #ifdef NPP
-	len = sprintf(buffer, "%s", "July 5, 2021");
+	len = snprintf(buffer, sizeof(buffer), "%s", "July 5, 2021");
 #else
-	len = sprintf(buffer, "%s", "@VER_DATE@");
+	len = snprintf(buffer, sizeof(buffer), "%s", "@VER_DATE@");
 #endif
 	indent = (44 - len) / 2;
 	screen_msg(sformatf("%14c║%*c%s%*c║\n", ' ', indent, ' ', buffer,
diff --git a/phreeqcpp/inverse.cpp b/phreeqcpp/inverse.cpp
index 81a33781..b9bbcd0d 100644
--- a/phreeqcpp/inverse.cpp
+++ b/phreeqcpp/inverse.cpp
@@ -371,7 +371,7 @@ setup_inverse(class inverse *inv_ptr)
 			f = -1.0;
 		}
 		column = i;
-		sprintf(token, "soln %d", i);
+		snprintf(token, sizeof(token), "soln %d", i);
 		col_name[column] = string_hsave(token);
 		for (j = 0; j < (int)master.size(); j++)
 		{
@@ -538,7 +538,7 @@ setup_inverse(class inverse *inv_ptr)
 			{
 				my_array[(size_t)row * max_column_count + (size_t)column] = 0.0;
 			}
-			sprintf(token, "%s %d", row_name[row], j);
+			snprintf(token, sizeof(token), "%s %d", row_name[row], j);
 			col_name[column] = string_hsave(token);
 			column++;
 		}
@@ -549,13 +549,13 @@ setup_inverse(class inverse *inv_ptr)
 
 	for (i = 0; i < inv_ptr->count_solns; i++)
 	{
-		sprintf(token, "ph %d", i);
+		snprintf(token, sizeof(token), "ph %d", i);
 		col_name[column] = string_hsave(token);
 		column++;
 	}
 /*   put names in col_name for water */
 
-	sprintf(token, "water");
+	snprintf(token, sizeof(token), "water");
 	col_name[column] = string_hsave(token);
 	column++;
 
@@ -564,7 +564,7 @@ setup_inverse(class inverse *inv_ptr)
 	{
 		for (j = 0; j < inv_ptr->isotope_unknowns.size(); j++)
 		{
-			sprintf(token, "%d%s %d",
+			snprintf(token, sizeof(token), "%d%s %d",
 					(int) inv_ptr->isotope_unknowns[j].isotope_number,
 					inv_ptr->isotope_unknowns[j].elt_name, i);
 			col_name[column] = string_hsave(token);
@@ -581,7 +581,7 @@ setup_inverse(class inverse *inv_ptr)
 		{
 			for (j = 0; j < inv_ptr->isotopes.size(); j++)
 			{
-				sprintf(token, "%d%s %s",
+				snprintf(token, sizeof(token), "%d%s %s",
 						(int) inv_ptr->isotopes[j].isotope_number,
 						inv_ptr->isotopes[j].elt_name,
 						inv_ptr->phases[i].phase->name);
@@ -649,7 +649,7 @@ setup_inverse(class inverse *inv_ptr)
 				my_array[count_rows * max_column_count + (size_t)column] = 0.0;
 			}
 		}
-		sprintf(token, "%s %d", "charge", i);
+		snprintf(token, sizeof(token), "%s %d", "charge", i);
 		row_name[count_rows] = string_hsave(token);
 		count_rows++;
 	}
@@ -672,7 +672,7 @@ setup_inverse(class inverse *inv_ptr)
 			my_array[count_rows * max_column_count + (size_t)column] =
 				inv_ptr->dalk_dc[i];
 		}
-		sprintf(token, "%s %d", "dAlk", i);
+		snprintf(token, sizeof(token), "%s %d", "dAlk", i);
 		row_name[count_rows] = string_hsave(token);
 		count_rows++;
 	}
@@ -688,7 +688,7 @@ setup_inverse(class inverse *inv_ptr)
 		for (size_t j = 0; j < inv_ptr->isotopes.size(); j++)
 		{
 			isotope_balance_equation(inv_ptr, (int)count_rows, (int)j);
-			sprintf(token, "%d%s", (int) inv_ptr->isotopes[j].isotope_number,
+			snprintf(token, sizeof(token), "%d%s", (int) inv_ptr->isotopes[j].isotope_number,
 					inv_ptr->isotopes[j].elt_name);
 			row_name[count_rows] = string_hsave(token);
 			count_rows++;
@@ -761,7 +761,7 @@ setup_inverse(class inverse *inv_ptr)
 			}
 			my_array[count_rows * max_column_count + (size_t)column] = 1.0 * f;
 			my_array[count_rows * max_column_count + (size_t)i] = -coef * f;
-			sprintf(token, "%s %s", inv_ptr->elts[j].master->elt->name, "eps+");
+			snprintf(token, sizeof(token), "%s %s", inv_ptr->elts[j].master->elt->name, "eps+");
 			row_name[count_rows] = string_hsave(token);
 			count_rows++;
 
@@ -795,7 +795,7 @@ setup_inverse(class inverse *inv_ptr)
 
 			my_array[count_rows * max_column_count + (size_t)i] = -coef * f;
 			my_array[count_rows * max_column_count + (size_t)column] = -1.0 * f;
-			sprintf(token, "%s %s", inv_ptr->elts[j].master->elt->name,
+			snprintf(token, sizeof(token), "%s %s", inv_ptr->elts[j].master->elt->name,
 					"eps-");
 			row_name[count_rows] = string_hsave(token);
 			count_rows++;
@@ -821,7 +821,7 @@ setup_inverse(class inverse *inv_ptr)
 
 			my_array[count_rows * max_column_count + (size_t)column] = 1.0;
 			my_array[count_rows * max_column_count + (size_t)i] = -coef;
-			sprintf(token, "%s %s", "pH", "eps+");
+			snprintf(token, sizeof(token), "%s %s", "pH", "eps+");
 			row_name[count_rows] = string_hsave(token);
 			count_rows++;
 
@@ -829,7 +829,7 @@ setup_inverse(class inverse *inv_ptr)
 
 			my_array[count_rows * max_column_count + (size_t)column] = -1.0;
 			my_array[count_rows * max_column_count + (size_t)i] = -coef;
-			sprintf(token, "%s %s", "pH", "eps-");
+			snprintf(token, sizeof(token), "%s %s", "pH", "eps-");
 			row_name[count_rows] = string_hsave(token);
 			count_rows++;
 		}
@@ -845,7 +845,7 @@ setup_inverse(class inverse *inv_ptr)
 /* set upper limit of change in positive direction */
 		my_array[count_rows * max_column_count + (size_t)column] = 1.0;
 		my_array[count_rows * max_column_count + count_unknowns] = coef;
-		sprintf(token, "%s %s", "water", "eps+");
+		snprintf(token, sizeof(token), "%s %s", "water", "eps+");
 		row_name[count_rows] = string_hsave(token);
 		count_rows++;
 
@@ -853,7 +853,7 @@ setup_inverse(class inverse *inv_ptr)
 
 		my_array[count_rows * max_column_count + (size_t)column] = -1.0;
 		my_array[count_rows * max_column_count + count_unknowns] = coef;
-		sprintf(token, "%s %s", "water", "eps-");
+		snprintf(token, sizeof(token), "%s %s", "water", "eps-");
 		row_name[count_rows] = string_hsave(token);
 		count_rows++;
 	}
@@ -890,7 +890,7 @@ setup_inverse(class inverse *inv_ptr)
 /* set upper limit of change in positive direction */
 						my_array[count_rows * max_column_count + (size_t)column] = 1.0;
 						my_array[count_rows * max_column_count + (size_t)i] = -coef;
-						sprintf(token, "%d%s %s",
+						snprintf(token, sizeof(token), "%d%s %s",
 								(int) kit->second.Get_isotope_number(),
 								kit->second.Get_elt_name().c_str(), "eps+");
 						row_name[count_rows] = string_hsave(token);
@@ -900,7 +900,7 @@ setup_inverse(class inverse *inv_ptr)
 
 						my_array[count_rows * max_column_count + (size_t)column] = -1.0;
 						my_array[count_rows * max_column_count + (size_t)i] = -coef;
-						sprintf(token, "%d%s %s",
+						snprintf(token, sizeof(token), "%d%s %s",
 								(int) kit->second.Get_isotope_number(),
 								kit->second.Get_elt_name().c_str(), "eps-");
 						row_name[count_rows] = string_hsave(token);
@@ -1777,7 +1777,7 @@ print_model(class inverse *inv_ptr)
 						d2 = 0.0;
 					if (equal(d3, 0.0, MIN_TOTAL_INVERSE) == TRUE)
 						d3 = 0.0;
-					sprintf(token, "%d%s",
+					snprintf(token, sizeof(token), "%d%s",
 							(int) inv_ptr->isotope_unknowns[j].
 							isotope_number,
 							inv_ptr->isotope_unknowns[j].elt_name);
@@ -1853,7 +1853,7 @@ print_model(class inverse *inv_ptr)
 						d2 = 0.0;
 					if (equal(d3, 0.0, 1e-7) == TRUE)
 						d3 = 0.0;
-					sprintf(token, "%d%s %s",
+					snprintf(token, sizeof(token), "%d%s %s",
 							(int) inv_ptr->isotopes[j].isotope_number,
 							inv_ptr->isotopes[j].elt_name,
 							inv_ptr->phases[i].phase->name);
@@ -2060,7 +2060,7 @@ punch_model_heading(class inverse *inv_ptr)
 		*/
 		for (i = 0; i < inv_ptr->count_solns; i++)
 		{
-			sprintf(token, "Soln_%d", inv_ptr->solns[i]);
+			snprintf(token, sizeof(token), "Soln_%d", inv_ptr->solns[i]);
 			std::string tok1(token);
 			tok1.append("_min");
 			std::string tok2(token);
@@ -3618,7 +3618,7 @@ check_isotopes(class inverse *inv_ptr)
 			}
 			else
 			{
-				sprintf(token, "%g%s",
+				snprintf(token, sizeof(token), "%g%s",
 						(double) kit->second.Get_isotope_number(),
 						kit->second.Get_elt_name().c_str());
 				for (l = 0; l < count_iso_defaults; l++)
@@ -3764,7 +3764,7 @@ phase_isotope_inequalities(class inverse *inv_ptr)
 				my_array[count_rows * max_column_count + (size_t)col_phases + (size_t)i] =
 					inv_ptr->phases[i].isotopes[j].ratio_uncertainty;
 				my_array[count_rows * max_column_count + (size_t)column] = 1.0;
-				sprintf(token, "%s %s", inv_ptr->phases[i].phase->name,
+				snprintf(token, sizeof(token), "%s %s", inv_ptr->phases[i].phase->name,
 						"iso pos");
 				row_name[count_rows] = string_hsave(token);
 				count_rows++;
@@ -3772,7 +3772,7 @@ phase_isotope_inequalities(class inverse *inv_ptr)
 				my_array[count_rows * max_column_count + (size_t)col_phases + (size_t)i] =
 					inv_ptr->phases[i].isotopes[j].ratio_uncertainty;
 				my_array[count_rows * max_column_count + (size_t)column] = -1.0;
-				sprintf(token, "%s %s", inv_ptr->phases[i].phase->name,
+				snprintf(token, sizeof(token), "%s %s", inv_ptr->phases[i].phase->name,
 						"iso neg");
 				row_name[count_rows] = string_hsave(token);
 				count_rows++;
@@ -3784,7 +3784,7 @@ phase_isotope_inequalities(class inverse *inv_ptr)
 				my_array[count_rows * max_column_count + (size_t)col_phases + (size_t)i] =
 					-inv_ptr->phases[i].isotopes[j].ratio_uncertainty;
 				my_array[count_rows * max_column_count + (size_t)column] = -1.0;
-				sprintf(token, "%s %s", inv_ptr->phases[i].phase->name,
+				snprintf(token, sizeof(token), "%s %s", inv_ptr->phases[i].phase->name,
 						"iso pos");
 				row_name[count_rows] = string_hsave(token);
 				count_rows++;
@@ -3792,7 +3792,7 @@ phase_isotope_inequalities(class inverse *inv_ptr)
 				my_array[count_rows * max_column_count + (size_t)col_phases + (size_t)i] =
 					-inv_ptr->phases[i].isotopes[j].ratio_uncertainty;
 				my_array[count_rows * max_column_count + (size_t)column] = 1.0;
-				sprintf(token, "%s %s", inv_ptr->phases[i].phase->name,
+				snprintf(token, sizeof(token), "%s %s", inv_ptr->phases[i].phase->name,
 						"iso neg");
 				row_name[count_rows] = string_hsave(token);
 				count_rows++;
@@ -3829,7 +3829,7 @@ write_optimize_names(class inverse *inv_ptr)
 	{
 		for (i = 0; i < inv_ptr->count_solns; i++)
 		{
-			sprintf(token, "%s %s %d", "optimize",
+			snprintf(token, sizeof(token), "%s %s %d", "optimize",
 					inv_ptr->elts[j].master->elt->name, inv_ptr->solns[i]);
 			row_name[row] = string_hsave(token);
 			row++;
@@ -3842,7 +3842,7 @@ write_optimize_names(class inverse *inv_ptr)
 	{
 		for (i = 0; i < inv_ptr->count_solns; i++)
 		{
-			sprintf(token, "%s %s %d", "optimize", "pH", inv_ptr->solns[i]);
+			snprintf(token, sizeof(token), "%s %s %d", "optimize", "pH", inv_ptr->solns[i]);
 			row_name[row] = string_hsave(token);
 			row++;
 		}
@@ -3850,7 +3850,7 @@ write_optimize_names(class inverse *inv_ptr)
 /*
  *   water
  */
-	sprintf(token, "%s %s", "optimize", "water");
+	snprintf(token, sizeof(token), "%s %s", "optimize", "water");
 	row_name[row] = string_hsave(token);
 	row++;
 /*
@@ -3860,7 +3860,7 @@ write_optimize_names(class inverse *inv_ptr)
 	{
 		for (j = 0; j < inv_ptr->isotope_unknowns.size(); j++)
 		{
-			sprintf(token, "%s %d%s %d", "optimize",
+			snprintf(token, sizeof(token), "%s %d%s %d", "optimize",
 					(int) inv_ptr->isotope_unknowns[j].isotope_number,
 					inv_ptr->isotope_unknowns[j].elt_name, inv_ptr->solns[i]);
 			row_name[row] = string_hsave(token);
@@ -3875,7 +3875,7 @@ write_optimize_names(class inverse *inv_ptr)
 	{
 		for (j = 0; j < inv_ptr->isotopes.size(); j++)
 		{
-			sprintf(token, "%s %s %d%s", "optimize",
+			snprintf(token, sizeof(token), "%s %s %d%s", "optimize",
 					inv_ptr->phases[i].phase->name,
 					(int) inv_ptr->isotopes[j].isotope_number,
 					inv_ptr->isotopes[j].elt_name);
diff --git a/phreeqcpp/kinetics.cpp b/phreeqcpp/kinetics.cpp
index 27ce4bdc..f6e02338 100644
--- a/phreeqcpp/kinetics.cpp
+++ b/phreeqcpp/kinetics.cpp
@@ -1075,7 +1075,7 @@ rk_kinetics(int i, LDBLE kin_time, int use_mix, int nsaver,
 		}
 		{
 			char str[MAX_LENGTH];
-			sprintf(str, "RK-steps: Bad%4d. OK%5d. Time %3d%%", step_bad,
+			snprintf(str, sizeof(str), "RK-steps: Bad%4d. OK%5d. Time %3d%%", step_bad,
 					step_ok, (int) (100 * h_sum / kin_time));
 			status(0, str, true);
 		}
diff --git a/phreeqcpp/mainsubs.cpp b/phreeqcpp/mainsubs.cpp
index 0f1c714a..5cc76a3f 100644
--- a/phreeqcpp/mainsubs.cpp
+++ b/phreeqcpp/mainsubs.cpp
@@ -381,7 +381,7 @@ initial_solutions(int print)
 			}
 			if (print == TRUE)
 			{
-				sprintf(token, "Initial solution %d.\t%.350s",
+				snprintf(token, sizeof(token), "Initial solution %d.\t%.350s",
 						solution_ref.Get_n_user(), solution_ref.Get_description().c_str());
 				dup_print(token, FALSE);
 			}
@@ -518,7 +518,7 @@ initial_exchangers(int print)
 			}
 			if (print == TRUE)
 			{
-				sprintf(token, "Exchange %d.\t%.350s",
+				snprintf(token, sizeof(token), "Exchange %d.\t%.350s",
 						exchange_ptr->Get_n_user(), exchange_ptr->Get_description().c_str());
 				dup_print(token, FALSE);
 			}
@@ -609,7 +609,7 @@ initial_gas_phases(int print)
 			}
 			if (print == TRUE)
 			{
-				sprintf(token, "Gas_Phase %d.\t%.350s",
+				snprintf(token, sizeof(token), "Gas_Phase %d.\t%.350s",
 						gas_phase_ptr->Get_n_user(), gas_phase_ptr->Get_description().c_str());
 				dup_print(token, FALSE);
 			}
@@ -660,7 +660,7 @@ initial_gas_phases(int print)
 			}
 			if (fabs(gas_phase_ptr->Get_total_p() - use.Get_solution_ptr()->Get_patm()) > 5)
 			{
-				sprintf(token,
+				snprintf(token, sizeof(token),
 					"WARNING: While initializing gas phase composition by equilibrating:\n%s (%.2f atm) %s (%.2f atm).\n%s.",
 					"         Gas phase pressure",
 					(double) gas_phase_ptr->Get_total_p(),
@@ -828,7 +828,7 @@ reactions(void)
 	for (reaction_step = 1; reaction_step <= count_steps; reaction_step++)
 	{
 		overall_iterations = 0;
-		sprintf(token, "Reaction step %d.", reaction_step);
+		snprintf(token, sizeof(token), "Reaction step %d.", reaction_step);
 		if (reaction_step > 1 && incremental_reactions == FALSE)
 		{
 			copy_use(-2);
@@ -934,7 +934,7 @@ saver(void)
 
 	if (save.solution == TRUE)
 	{
-		sprintf(token, "Solution after simulation %d.", simulation);
+		snprintf(token, sizeof(token), "Solution after simulation %d.", simulation);
 		description_x = token;
 		n = save.n_solution_user;
 		xsolution_save(n);
@@ -1025,7 +1025,7 @@ xexchange_save(int n_user)
 	temp_exchange.Set_n_user(n_user);
 	temp_exchange.Set_n_user_end(n_user);
 	temp_exchange.Set_new_def(false);
-	sprintf(token, "Exchange assemblage after simulation %d.", simulation);
+	snprintf(token, sizeof(token), "Exchange assemblage after simulation %d.", simulation);
 	temp_exchange.Set_description(token);
 	temp_exchange.Set_solution_equilibria(false);
 	temp_exchange.Set_n_solution(-999);
@@ -1108,7 +1108,7 @@ xgas_save(int n_user)
 	 */
 	temp_gas_phase.Set_n_user(n_user);
 	temp_gas_phase.Set_n_user_end(n_user);
-	sprintf(token, "Gas phase after simulation %d.", simulation);
+	snprintf(token, sizeof(token), "Gas phase after simulation %d.", simulation);
 	temp_gas_phase.Set_description(token);
 	temp_gas_phase.Set_new_def(false);
 	temp_gas_phase.Set_solution_equilibria(false);
@@ -2094,10 +2094,10 @@ run_simulations(void)
 #endif
 
 #if defined PHREEQCI_GUI
-			sprintf(token, "\nSimulation %d\n", simulation);
+			snprintf(token, sizeof(token), "\nSimulation %d\n", simulation);
 			screen_msg(token);
 #endif
-			sprintf(token, "Reading input data for simulation %d.", simulation);
+			snprintf(token, sizeof(token), "Reading input data for simulation %d.", simulation);
 
 			dup_print(token, TRUE);
 			if (read_input() == EOF)
@@ -2105,7 +2105,7 @@ run_simulations(void)
 
 			if (title_x.size() > 0)
 			{
-				sprintf(token, "TITLE");
+				snprintf(token, sizeof(token), "TITLE");
 				dup_print(token, TRUE);
 				if (pr.headings == TRUE)
 				{
diff --git a/phreeqcpp/parse.cpp b/phreeqcpp/parse.cpp
index 82eb5400..6ea041d9 100644
--- a/phreeqcpp/parse.cpp
+++ b/phreeqcpp/parse.cpp
@@ -259,7 +259,7 @@ check_eqn(int association)
 
 /* ---------------------------------------------------------------------- */
 int Phreeqc::
-get_charge(char *charge, LDBLE * l_z)
+get_charge(char *charge, size_t charge_size, LDBLE * l_z)
 /* ---------------------------------------------------------------------- */
 /*
  *   Function takes character string and calculates the charge on
@@ -367,7 +367,7 @@ get_charge(char *charge, LDBLE * l_z)
  */
 	if (abs(i) > 1)
 	{
-		if (sprintf(charge, "%-+d", i) == EOF)
+		if (snprintf(charge, charge_size, "%-+d", i) == EOF)
 		{
 			error_string = sformatf(
 					"Error converting charge to character string, %s.",
diff --git a/phreeqcpp/pitzer.cpp b/phreeqcpp/pitzer.cpp
index f2b6a92f..77de08e5 100644
--- a/phreeqcpp/pitzer.cpp
+++ b/phreeqcpp/pitzer.cpp
@@ -129,7 +129,7 @@ pitzer_tidy(void)
 	{
 		for (j = i + 1; j < count_cations; j++)
 		{
-			sprintf(line, "%s %s 1", spec[i]->name, spec[j]->name);
+			snprintf(line, max_line, "%s %s 1", spec[i]->name, spec[j]->name);
 			pzp_ptr = pitz_param_read(line, 2);
 			pzp_ptr->type = TYPE_ETHETA;
 			size_t count_pitz_param = pitz_params.size();
@@ -141,7 +141,7 @@ pitzer_tidy(void)
 	{
 		for (j = i + 1; j < 2 * (int)s.size() + count_anions; j++)
 		{
-			sprintf(line, "%s %s 1", spec[i]->name, spec[j]->name);
+			snprintf(line, max_line, "%s %s 1", spec[i]->name, spec[j]->name);
 			pzp_ptr = pitz_param_read(line, 2);
 			pzp_ptr->type = TYPE_ETHETA;
 			size_t count_pitz_param = pitz_params.size();
diff --git a/phreeqcpp/print.cpp b/phreeqcpp/print.cpp
index 610b6c13..612460be 100644
--- a/phreeqcpp/print.cpp
+++ b/phreeqcpp/print.cpp
@@ -590,7 +590,7 @@ print_gas_phase(void)
 			return (OK);
 		if (gas_unknown->moles < 1e-12)
 		{
-			sprintf(info, "Fixed-pressure gas phase %d dissolved completely",
+			snprintf(info, sizeof(info), "Fixed-pressure gas phase %d dissolved completely",
 				   use.Get_n_gas_phase_user());
 			print_centered(info);
 			return (OK);
@@ -1378,7 +1378,7 @@ print_pp_assemblage(void)
 			x[j]->moles = 0.0;
 		if (state != TRANSPORT && state != PHAST)
 		{
-			sprintf(token, "  %11.3e %11.3e %11.3e",
+			snprintf(token, sizeof(token), "  %11.3e %11.3e %11.3e",
 					(double) (comp_ptr->Get_moles() +
 							  comp_ptr->Get_delta()), (double) x[j]->moles,
 					(double) (x[j]->moles - comp_ptr->Get_moles() -
@@ -1386,7 +1386,7 @@ print_pp_assemblage(void)
 		}
 		else
 		{
-			sprintf(token, " %11.3e %11.3e %11.3e",
+			snprintf(token, sizeof(token), " %11.3e %11.3e %11.3e",
 					(double) comp_ptr->Get_initial_moles(),
 					(double) x[j]->moles,
 					(double) (x[j]->moles - comp_ptr->Get_initial_moles()));
diff --git a/phreeqcpp/readtr.cpp b/phreeqcpp/readtr.cpp
index 85d579ee..cf30b67d 100644
--- a/phreeqcpp/readtr.cpp
+++ b/phreeqcpp/readtr.cpp
@@ -749,21 +749,21 @@ read_transport(void)
 	{
 		if (max_cells == count_length)
 		{
-			sprintf(token,
+			snprintf(token, sizeof(token),
 				"Number of cells is increased to number of 'lengths' %d.",
 				count_length);
 			warning_msg(token);
 		}
 		else if (max_cells == count_disp)
 		{
-			sprintf(token,
+			snprintf(token, sizeof(token),
 				"Number of cells is increased to number of dispersivities %d.",
 				count_disp);
 			warning_msg(token);
 		}
 		else
 		{
-			sprintf(token,
+			snprintf(token, sizeof(token),
 				"Number of mobile cells is increased to (ceil)(number of porosities) / (1 + number of stagnant zones) = %d.",
 				(int) ceil(((double)count_por / (1 + (double)stag_data.count_stag))));
 			warning_msg(token);
@@ -1222,26 +1222,26 @@ dump_cpp(void)
 	fs << "END" << "\n";
 
 	char token[MAX_LENGTH];
-	sprintf(token, "KNOBS\n");
+	snprintf(token, sizeof(token), "KNOBS\n");
 	fs << token;
-	sprintf(token, "\t-iter%15d\n", itmax);
+	snprintf(token, sizeof(token), "\t-iter%15d\n", itmax);
 	fs << token;
-	sprintf(token, "\t-tol %15.3e\n", (double)ineq_tol);
+	snprintf(token, sizeof(token), "\t-tol %15.3e\n", (double)ineq_tol);
 	fs << token;
-	sprintf(token, "\t-step%15.3e\n", (double)step_size);
+	snprintf(token, sizeof(token), "\t-step%15.3e\n", (double)step_size);
 	fs << token;
-	sprintf(token, "\t-pe_s%15.3e\n", (double)pe_step_size);
+	snprintf(token, sizeof(token), "\t-pe_s%15.3e\n", (double)pe_step_size);
 	fs << token;
-	sprintf(token, "\t-diag      ");
+	snprintf(token, sizeof(token), "\t-diag      ");
 	fs << token;
 	if (diagonal_scale == TRUE)
 	{
-		sprintf(token, "true\n");
+		snprintf(token, sizeof(token), "true\n");
 		fs << token;
 	}
 	else
 	{
-		sprintf(token, "false\n");
+		snprintf(token, sizeof(token), "false\n");
 		fs << token;
 	}
 	std::map < int, SelectedOutput >::iterator so_it = SelectedOutput_map.begin();
@@ -1249,223 +1249,223 @@ dump_cpp(void)
 	{
 		current_selected_output = &(so_it->second);
 
-		sprintf(token, "SELECTED_OUTPUT %d\n", current_selected_output->Get_n_user());
+		snprintf(token, sizeof(token), "SELECTED_OUTPUT %d\n", current_selected_output->Get_n_user());
 		fs << token;
-		//sprintf(token, "\t-file  %-15s\n", "sel_o$$$.prn");
+		//snprintf(token, sizeof(token), "\t-file  %-15s\n", "sel_o$$$.prn");
 		//fs << token;
 		fs << "\t-file  " << "sel_o$$$" << current_selected_output->Get_n_user() << ".prn\n";
 		//if (punch.count_totals != 0)
 		if (current_selected_output->Get_totals().size() > 0)
 		{
-			sprintf(token, "\t-tot ");
+			snprintf(token, sizeof(token), "\t-tot ");
 			fs << token;
 			for (size_t i = 0; i < current_selected_output->Get_totals().size(); i++)
 			{
-				sprintf(token, "  %s", current_selected_output->Get_totals()[i].first.c_str());
+				snprintf(token, sizeof(token), "  %s", current_selected_output->Get_totals()[i].first.c_str());
 				fs << token;
 			}
-			sprintf(token, "\n");
+			snprintf(token, sizeof(token), "\n");
 			fs << token;
 		}
 		if (current_selected_output->Get_molalities().size() > 0)
 		{
-			sprintf(token, "\t-mol ");
+			snprintf(token, sizeof(token), "\t-mol ");
 			fs << token;
 			for (size_t i = 0; i < current_selected_output->Get_molalities().size(); i++)
 			{
-				sprintf(token, "  %s", current_selected_output->Get_molalities()[i].first.c_str());
+				snprintf(token, sizeof(token), "  %s", current_selected_output->Get_molalities()[i].first.c_str());
 				fs << token;
 			}
-			sprintf(token, "\n");
+			snprintf(token, sizeof(token), "\n");
 			fs << token;
 		}
 		if (current_selected_output->Get_activities().size() > 0)
 		{
-			sprintf(token, "\t-act ");
+			snprintf(token, sizeof(token), "\t-act ");
 			fs << token;
 			for (size_t i = 0; i < current_selected_output->Get_activities().size(); i++)
 			{
-				sprintf(token, "  %s", current_selected_output->Get_activities()[i].first.c_str());
+				snprintf(token, sizeof(token), "  %s", current_selected_output->Get_activities()[i].first.c_str());
 				fs << token;
 			}
-			sprintf(token, "\n");
+			snprintf(token, sizeof(token), "\n");
 			fs << token;
 		}
 		if (current_selected_output->Get_pure_phases().size() > 0)
 		{
-			sprintf(token, "\t-equ ");
+			snprintf(token, sizeof(token), "\t-equ ");
 			fs << token;
 			for (size_t i = 0; i < current_selected_output->Get_pure_phases().size(); i++)
 			{
-				sprintf(token, "  %s", current_selected_output->Get_pure_phases()[i].first.c_str());
+				snprintf(token, sizeof(token), "  %s", current_selected_output->Get_pure_phases()[i].first.c_str());
 				fs << token;
 			}
-			sprintf(token, "\n");
+			snprintf(token, sizeof(token), "\n");
 			fs << token;
 		}
 		if (current_selected_output->Get_si().size() > 0)
 		{
-			sprintf(token, "\t-si ");
+			snprintf(token, sizeof(token), "\t-si ");
 			fs << token;
 			for (size_t i = 0; i < current_selected_output->Get_si().size(); i++)
 			{
-				sprintf(token, "  %s", current_selected_output->Get_si()[i].first.c_str());
+				snprintf(token, sizeof(token), "  %s", current_selected_output->Get_si()[i].first.c_str());
 				fs << token;
 			}
-			sprintf(token, "\n");
+			snprintf(token, sizeof(token), "\n");
 			fs << token;
 		}
 		if (current_selected_output->Get_gases().size() > 0)
 		{
-			sprintf(token, "\t-gas ");
+			snprintf(token, sizeof(token), "\t-gas ");
 			fs << token;
 			for (size_t i = 0; i < current_selected_output->Get_gases().size(); i++)
 			{
-				sprintf(token, "  %s", current_selected_output->Get_gases()[i].first.c_str());
+				snprintf(token, sizeof(token), "  %s", current_selected_output->Get_gases()[i].first.c_str());
 				fs << token;
 			}
-			sprintf(token, "\n");
+			snprintf(token, sizeof(token), "\n");
 			fs << token;
 		}
 		if (current_selected_output->Get_s_s().size() > 0)
 		{
-			sprintf(token, "\t-solid_solutions ");
+			snprintf(token, sizeof(token), "\t-solid_solutions ");
 			fs << token;
 			for (size_t i = 0; i < current_selected_output->Get_s_s().size(); i++)
 			{
-				sprintf(token, "  %s", current_selected_output->Get_s_s()[i].first.c_str());
+				snprintf(token, sizeof(token), "  %s", current_selected_output->Get_s_s()[i].first.c_str());
 				fs << token;
 			}
-			sprintf(token, "\n");
+			snprintf(token, sizeof(token), "\n");
 			fs << token;
 		}
 		if (current_selected_output->Get_kinetics().size() > 0)
 		{
-			sprintf(token, "\t-kin ");
+			snprintf(token, sizeof(token), "\t-kin ");
 			fs << token;
 			for (size_t i = 0; i < current_selected_output->Get_kinetics().size(); i++)
 			{
-				sprintf(token, "  %s", current_selected_output->Get_kinetics()[i].first.c_str());
+				snprintf(token, sizeof(token), "  %s", current_selected_output->Get_kinetics()[i].first.c_str());
 				fs << token;
 			}
-			sprintf(token, "\n");
+			snprintf(token, sizeof(token), "\n");
 			fs << token;
 		}
 	}
-	sprintf(token, "TRANSPORT\n");
+	snprintf(token, sizeof(token), "TRANSPORT\n");
 	fs << token;
-	sprintf(token, "\t-cells %6d\n", count_cells);
+	snprintf(token, sizeof(token), "\t-cells %6d\n", count_cells);
 	fs << token;
-	sprintf(token, "\t-shifts%6d%6d\n", count_shifts, ishift);
+	snprintf(token, sizeof(token), "\t-shifts%6d%6d\n", count_shifts, ishift);
 	fs << token;
-	sprintf(token, "\t-output_frequency %6d\n", print_modulus);
+	snprintf(token, sizeof(token), "\t-output_frequency %6d\n", print_modulus);
 	fs << token;
-	sprintf(token, "\t-selected_output_frequency %6d\n",
+	snprintf(token, sizeof(token), "\t-selected_output_frequency %6d\n",
 		punch_modulus);
 	fs << token;
-	sprintf(token, "\t-bcon  %6d%6d\n", bcon_first, bcon_last);
+	snprintf(token, sizeof(token), "\t-bcon  %6d%6d\n", bcon_first, bcon_last);
 	fs << token;
-	sprintf(token, "\t-timest %13.5e\n", (double)timest);
+	snprintf(token, sizeof(token), "\t-timest %13.5e\n", (double)timest);
 	fs << token;
 	if (!high_precision)
 	{
-		sprintf(token, "\t-diffc  %13.5e\n", (double)diffc);
+		snprintf(token, sizeof(token), "\t-diffc  %13.5e\n", (double)diffc);
 		fs << token;
 	}
 	else
 	{
-		sprintf(token, "\t-diffc  %20.12e\n", (double)diffc);
+		snprintf(token, sizeof(token), "\t-diffc  %20.12e\n", (double)diffc);
 		fs << token;
 	}
-	sprintf(token, "\t-tempr  %13.5e\n", (double)tempr);
+	snprintf(token, sizeof(token), "\t-tempr  %13.5e\n", (double)tempr);
 	fs << token;
 	if (correct_disp == TRUE)
 	{
-		sprintf(token, "\t-correct_disp %s\n", "True");
+		snprintf(token, sizeof(token), "\t-correct_disp %s\n", "True");
 		fs << token;
 	}
 	else
 	{
-		sprintf(token, "\t-correct_disp %s\n", "False");
+		snprintf(token, sizeof(token), "\t-correct_disp %s\n", "False");
 		fs << token;
 	}
-	sprintf(token, "\t-length\n");
+	snprintf(token, sizeof(token), "\t-length\n");
 	fs << token;
 	for (int i = 1; i <= count_cells; i++)
 	{
-		sprintf(token, "%12.3e", (double)cell_data[i].length);
+		snprintf(token, sizeof(token), "%12.3e", (double)cell_data[i].length);
 		fs << token;
 		if (i > 0 && (i % 8) == 0)
 		{
-			sprintf(token, "\n");
+			snprintf(token, sizeof(token), "\n");
 			fs << token;
 		}
 	}
-	sprintf(token, "\n");
+	snprintf(token, sizeof(token), "\n");
 	fs << token;
-	sprintf(token, "\t-disp\n");
+	snprintf(token, sizeof(token), "\t-disp\n");
 	fs << token;
 	for (int i = 1; i <= count_cells; i++)
 	{
 		if (!high_precision)
 		{
-			sprintf(token, "%12.3e", (double)cell_data[i].disp);
+			snprintf(token, sizeof(token), "%12.3e", (double)cell_data[i].disp);
 			fs << token;
 		}
 		else
 		{
-			sprintf(token, "%20.12e", (double)cell_data[i].disp);
+			snprintf(token, sizeof(token), "%20.12e", (double)cell_data[i].disp);
 			fs << token;
 		}
 		if (i > 0 && (i % 8) == 0)
 		{
-			sprintf(token, "\n");
+			snprintf(token, sizeof(token), "\n");
 			fs << token;
 		}
 	}
-	sprintf(token, "\n");
+	snprintf(token, sizeof(token), "\n");
 	fs << token;
-	sprintf(token, "\t-punch_cells");
+	snprintf(token, sizeof(token), "\t-punch_cells");
 	fs << token;
 	l = 0;
 	for (int i = 0; i < all_cells; i++)
 	{
 		if (cell_data[i].punch != TRUE)
 			continue;
-		sprintf(token, "  %d", i);
+		snprintf(token, sizeof(token), "  %d", i);
 		fs << token;
 		l++;
 		if ((l % 20) == 0)
 		{
-			sprintf(token, "\n");
+			snprintf(token, sizeof(token), "\n");
 			fs << token;
 		}
 	}
-	sprintf(token, "\n");
+	snprintf(token, sizeof(token), "\n");
 	fs << token;
-	sprintf(token, "\t-print_cells");
+	snprintf(token, sizeof(token), "\t-print_cells");
 	fs << token;
 	l = 0;
 	for (int i = 0; i < all_cells; i++)
 	{
 		if (cell_data[i].print != TRUE)
 			continue;
-		sprintf(token, "  %d", i);
+		snprintf(token, sizeof(token), "  %d", i);
 		fs << token;
 		l++;
 		if ((l % 20) == 0)
 		{
-			sprintf(token, "\n");
+			snprintf(token, sizeof(token), "\n");
 			fs << token;
 		}
 	}
-	sprintf(token, "\n");
+	snprintf(token, sizeof(token), "\n");
 	fs << token;
-	sprintf(token, "\t-dump            $$$.dmp\n");
+	snprintf(token, sizeof(token), "\t-dump            $$$.dmp\n");
 	fs << token;
-	sprintf(token, "\t-dump_frequency  %d\n", dump_modulus);
+	snprintf(token, sizeof(token), "\t-dump_frequency  %d\n", dump_modulus);
 	fs << token;
-	sprintf(token, "\t-dump_restart    %d\n", transport_step + 1);
+	snprintf(token, sizeof(token), "\t-dump_restart    %d\n", transport_step + 1);
 	fs << token;
 
 #if defined MULTICHART
@@ -1473,7 +1473,7 @@ dump_cpp(void)
 	chart_handler.dump(fs, 0);
 #endif
 
-	sprintf(token, "END\n");
+	snprintf(token, sizeof(token), "END\n");
 	fs << token;
 	return (OK);
 }
diff --git a/phreeqcpp/transport.cpp b/phreeqcpp/transport.cpp
index 32e0e0a8..36dda3cc 100644
--- a/phreeqcpp/transport.cpp
+++ b/phreeqcpp/transport.cpp
@@ -372,7 +372,7 @@ transport(void)
 			/* multi_D calc's are OK if all cells have the same amount of water */
 			 if (multi_Dflag == TRUE)
 			{
-				sprintf(token, "multi_D calc's and stagnant: define MIXing factors explicitly, or \n\t give in -multi_D the Dw used for calculating the mobile-immobile exchange factor.");
+				snprintf(token, sizeof(token), "multi_D calc's and stagnant: define MIXing factors explicitly, or \n\t give in -multi_D the Dw used for calculating the mobile-immobile exchange factor.");
 				warning_msg(token);
 			}
 			
@@ -497,10 +497,10 @@ transport(void)
 		* Now transport
 		*/
 		if (implicit)
-			sprintf(token, "\nCalculating implicit transport: %d (mobile) cells, %d shifts, %d mixruns, max. mixf = %g.\n\n",
+			snprintf(token, sizeof(token), "\nCalculating implicit transport: %d (mobile) cells, %d shifts, %d mixruns, max. mixf = %g.\n\n",
 				count_cells, count_shifts - transport_start + 1, nmix, max_mixf);
 		else
-			sprintf(token, "\nCalculating transport: %d (mobile) cells, %d shifts, %d mixruns...\n\n",
+			snprintf(token, sizeof(token), "\nCalculating transport: %d (mobile) cells, %d shifts, %d mixruns...\n\n",
 				count_cells, count_shifts - transport_start + 1, nmix);
 		warning_msg(token);
 		max_iter = 0;
@@ -544,14 +544,14 @@ transport(void)
 					mixrun = j;
 					if (multi_Dflag && j == floor((LDBLE)nmix / 2))
 					{
-						//sprintf(token,
+						//snprintf(token, sizeof(token),
 						//		"Transport step %3d. Multicomponent diffusion run %3d.",
 						//		transport_step, j);
 						//dup_print(token, FALSE);
 					}
 					else if (!multi_Dflag)
 					{
-						sprintf(token, "Transport step %3d. Mixrun %3d.",
+						snprintf(token, sizeof(token), "Transport step %3d. Mixrun %3d.",
 							transport_step, j);
 						dup_print(token, FALSE);
 					}
@@ -595,11 +595,11 @@ transport(void)
 							max_iter = overall_iterations;
 						cell_no = i;
 						if (multi_Dflag)
-							sprintf(token,
+							snprintf(token, sizeof(token),
 								"Transport step %3d. MCDrun %3d. Cell %3d. (Max. iter %3d)",
 								transport_step, j, i, max_iter);
 						else
-							sprintf(token,
+							snprintf(token, sizeof(token),
 								"Transport step %3d. Mixrun %3d. Cell %3d. (Max. iter %3d)",
 								transport_step, j, i, max_iter);
 						status(0, token);
@@ -665,7 +665,7 @@ transport(void)
 			*/
 			if (ishift != 0)
 			{
-				sprintf(token, "Transport step %3d.", transport_step);
+				snprintf(token, sizeof(token), "Transport step %3d.", transport_step);
 				dup_print(token, FALSE);
 				if (b_c == 1)
 					rate_sim_time_start = ((double)transport_step - 1) * 
@@ -758,11 +758,11 @@ transport(void)
 						kin_time /= 2;
 					cell_no = i;
 					if (multi_Dflag)
-						sprintf(token,
+						snprintf(token, sizeof(token),
 							"Transport step %3d. MCDrun %3d. Cell %3d. (Max. iter %3d)",
 							transport_step, 0, i, max_iter);
 					else
-						sprintf(token,
+						snprintf(token, sizeof(token),
 							"Transport step %3d. Mixrun %3d. Cell %3d. (Max. iter %3d)",
 							transport_step, 0, i, max_iter);
 					status(0, token);
@@ -807,14 +807,14 @@ transport(void)
 				mixrun = j;
 				if (multi_Dflag && j == nmix && (transport_step % print_modulus == 0))
 				{
-					sprintf(token,
+					snprintf(token, sizeof(token),
 						"Transport step %3d. Multicomponent diffusion run %3d.",
 						transport_step, j);
 					dup_print(token, FALSE);
 				}
 				else if (!multi_Dflag)
 				{
-					sprintf(token, "Transport step %3d. Mixrun %3d.",
+					snprintf(token, sizeof(token), "Transport step %3d. Mixrun %3d.",
 						transport_step, j);
 					dup_print(token, FALSE);
 				}
@@ -862,11 +862,11 @@ transport(void)
 						max_iter = overall_iterations;
 					cell_no = i;
 					if (multi_Dflag)
-						sprintf(token,
+						snprintf(token, sizeof(token),
 							"Transport step %3d. MCDrun %3d. Cell %3d. (Max. iter %3d)",
 							transport_step, j, i, max_iter);
 					else
-						sprintf(token,
+						snprintf(token, sizeof(token),
 							"Transport step %3d. Mixrun %3d. Cell %3d. (Max. iter %3d)",
 							transport_step, j, i, max_iter);
 					status(0, token);
@@ -959,14 +959,14 @@ transport(void)
 
 		if (multi_Dflag && moles_added[0].moles > 0)
 		{
-			sprintf(token,
+			snprintf(token, sizeof(token),
 				"\nFor balancing negative concentrations in MCD, added in total to the system:");
 			warning_msg(token);
 			for (i = 0; i < count_moles_added; i++)
 			{
 				if (!moles_added[i].moles)
 					break;
-				sprintf(token,
+				snprintf(token, sizeof(token),
 					"\t %.4e moles %s.",
 					(double)moles_added[i].moles, moles_added[i].name);
 				warning_msg(token);
@@ -1246,7 +1246,7 @@ init_mix(void)
 				m = (LDBLE *)free_check_null(m);
 				m1 = (LDBLE *)free_check_null(m1);
 				char token[MAX_LENGTH];
-				sprintf(token, "Calculated number of mixes %g, is beyond program limit,\nERROR: please set implicit true, or decrease time_step, or increase cell-lengths.", 2.25 * maxmix);
+				snprintf(token, sizeof(token), "Calculated number of mixes %g, is beyond program limit,\nERROR: please set implicit true, or decrease time_step, or increase cell-lengths.", 2.25 * maxmix);
 				error_msg(token, STOP);
 			}
 			if (bcon_first == 1 || bcon_last == 1)
@@ -1367,7 +1367,7 @@ init_mix(void)
 				m = (LDBLE *)free_check_null(m);
 				m1 = (LDBLE *)free_check_null(m1);
 				char token[MAX_LENGTH];
-				sprintf(token, "Calculated number of mixes %g, is beyond program limit,\nERROR: please set implicit true, or decrease time_step, or increase cell-lengths.", 1.5 * maxmix);
+				snprintf(token, sizeof(token), "Calculated number of mixes %g, is beyond program limit,\nERROR: please set implicit true, or decrease time_step, or increase cell-lengths.", 1.5 * maxmix);
 				error_msg(token, STOP);
 			}
 			l_nmix = 1 + (int) floor(1.5 * maxmix);
@@ -1950,7 +1950,7 @@ fill_spec(int l_cell_no, int ref_cell)
 				{
 					if (!warn_MCD_X)
 					{
-						sprintf(token,
+						snprintf(token, sizeof(token),
 							"MCD found more than 1 exchanger, uses X for interlayer diffusion.");
 						warning_msg(token);
 						warn_MCD_X = 1;
@@ -3593,7 +3593,7 @@ multi_D(LDBLE DDt, int mobile_cell, int stagnant)
 				}
 				if (temp < -1e-12)
 				{
-					sprintf(token,
+					snprintf(token, sizeof(token),
 						"Negative concentration in MCD: added %.4e moles %s in cell %d",
 						(double)-temp, it->first.c_str(), i);
 					warning_msg(token);
diff --git a/phreeqcpp/utilities.cpp b/phreeqcpp/utilities.cpp
index 67a030ee..d655f656 100644
--- a/phreeqcpp/utilities.cpp
+++ b/phreeqcpp/utilities.cpp
@@ -567,7 +567,7 @@ get_token(const char** eqnaddr, std::string& string, LDBLE* l_z, int* l)
 		/*
 		 *   Charge has been written, now need to check if charge has legal format
 		 */
-		if (get_charge(charge, l_z) == OK)
+		if (get_charge(charge, MAX_LENGTH, l_z) == OK)
 		{
 			string.append(charge);
 		}
@@ -1193,37 +1193,37 @@ status(int count, const char *str, bool rk_string)
 			{
 				stdstr = str;
 			}
-			sprintf(sim_str, "\rSimulation %d.", simulation);
-			sprintf(state_str, " ");
-			sprintf(spin_str, " ");
+			snprintf(sim_str, sizeof(sim_str), "\rSimulation %d.", simulation);
+			snprintf(state_str, sizeof(state_str), " ");
+			snprintf(spin_str, sizeof(spin_str), " ");
 			switch (state)
 			{
 			default:
 				break;
 			case INITIAL_SOLUTION:
-				sprintf(state_str, "Initial solution %d.", use.Get_solution_ptr()->Get_n_user());
+				snprintf(state_str, sizeof(state_str), "Initial solution %d.", use.Get_solution_ptr()->Get_n_user());
 				break;
 			case INITIAL_EXCHANGE:
-				sprintf(state_str, "Initial exchange %d.", use.Get_exchange_ptr()->Get_n_user());
+				snprintf(state_str, sizeof(state_str), "Initial exchange %d.", use.Get_exchange_ptr()->Get_n_user());
 				break;
 			case INITIAL_SURFACE:
-				sprintf(state_str, "Initial surface %d.", use.Get_surface_ptr()->Get_n_user());
+				snprintf(state_str, sizeof(state_str), "Initial surface %d.", use.Get_surface_ptr()->Get_n_user());
 				break;
 			case INVERSE:
-				sprintf(state_str, "Inverse %d. Models = %d.", use.Get_inverse_ptr()->n_user, count);
+				snprintf(state_str, sizeof(state_str), "Inverse %d. Models = %d.", use.Get_inverse_ptr()->n_user, count);
 				break;
 			case REACTION:
 				if (use.Get_kinetics_in() == TRUE)
 				{
-					sprintf(state_str, "Kinetic step %d.", reaction_step);
+					snprintf(state_str, sizeof(state_str), "Kinetic step %d.", reaction_step);
 				}
 				else
 				{
-					sprintf(state_str, "Reaction step %d.", reaction_step);
+					snprintf(state_str, sizeof(state_str), "Reaction step %d.", reaction_step);
 				}
 				break;
 			case ADVECTION:
-				sprintf(state_str, "Advection, shift %d.", advection_step);
+				snprintf(state_str, sizeof(state_str), "Advection, shift %d.", advection_step);
 				break;
 			}
 			spinner++;

From 11a83991492940a25d12e4ffe94623f2b6b05853 Mon Sep 17 00:00:00 2001
From: "Charlton, Scott R" <charlton@usgs.gov>
Date: Sat, 14 Jan 2023 22:14:20 -0700
Subject: [PATCH 035/384] [iphreeqc] Issue 8 -- change sprintf to snprintf for
 CRAN (#9)

---
 advect/advect.c | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/advect/advect.c b/advect/advect.c
index b7534c62..ef924a41 100644
--- a/advect/advect.c
+++ b/advect/advect.c
@@ -23,7 +23,7 @@ void ExtractWrite(int cell)
 		switch (vt[j]) {
 		case TT_DOUBLE:
 			dv[j] = v.dVal;
-			sprintf(sv[j], "%23.15e", v.dVal);
+			snprintf(sv[j], sizeof(sv[j]), "%23.15e", v.dVal);
 			break;
 		case TT_STRING:
 			strcpy(sv[j], v.sVal);

From be9e230efb49f1bde06d9ca21a6a6042befc3c8e Mon Sep 17 00:00:00 2001
From: Darth Vader <darth@empire.com>
Date: Sun, 15 Jan 2023 06:04:23 +0000
Subject: [PATCH 036/384] Squashed 'phreeqcpp/' changes from 8715a91..feaa432

feaa432 [iphreeqc] Issue 8 -- change sprintf to snprintf for CRAN (#9)

git-subtree-dir: phreeqcpp
git-subtree-split: feaa4321a63ece0f205ce12795d6553261c74f7d
---
 PBasic.cpp         |  39 +++++++------
 PBasic.h           |   1 +
 PHRQ_io_output.cpp |   4 +-
 Phreeqc.h          |   2 +-
 ReadClass.cxx      |   6 +-
 basicsubs.cpp      |   3 +-
 class_main.cpp     |  11 ++--
 inverse.cpp        |  60 +++++++++----------
 kinetics.cpp       |   2 +-
 mainsubs.cpp       |  22 +++----
 parse.cpp          |   4 +-
 pitzer.cpp         |   4 +-
 print.cpp          |   6 +-
 readtr.cpp         | 140 ++++++++++++++++++++++-----------------------
 transport.cpp      |  40 ++++++-------
 utilities.cpp      |  22 +++----
 16 files changed, 187 insertions(+), 179 deletions(-)

diff --git a/PBasic.cpp b/PBasic.cpp
index 09016cd9..7233f91c 100644
--- a/PBasic.cpp
+++ b/PBasic.cpp
@@ -499,22 +499,22 @@ numtostr(char * Result, LDBLE n)
 		//if (PhreeqcPtr->current_selected_output != NULL &&
 		//	!PhreeqcPtr->current_selected_output->Get_high_precision())
 		//{
-		//	sprintf(l_s, "%12.0f", (double) n);
+		//	snprintf(l_s, PhreeqcPtr->max_line, "%12.0f", (double) n);
 		//}
 		//else
 		//{
-		//	sprintf(l_s, "%20.0f", (double) n);
+		//	snprintf(l_s, PhreeqcPtr->max_line, "%20.0f", (double) n);
 		//}
 		bool temp_high_precision = (PhreeqcPtr->current_selected_output != NULL) ? 
 			PhreeqcPtr->current_selected_output->Get_high_precision() : 
 			PhreeqcPtr->high_precision;
 		if (!temp_high_precision)
 		{
-			sprintf(l_s, "%12.0f", (double) n);
+			snprintf(l_s, PhreeqcPtr->max_line, "%12.0f", (double) n);
 		}
 		else
 		{
-			sprintf(l_s, "%20.0f", (double) n);
+			snprintf(l_s, PhreeqcPtr->max_line, "%20.0f", (double) n);
 		}
 	}
 	else
@@ -524,11 +524,11 @@ numtostr(char * Result, LDBLE n)
 			PhreeqcPtr->high_precision;
 		if (!temp_high_precision)
 		{
-			sprintf(l_s, "%12.4e", (double) n);
+			snprintf(l_s, PhreeqcPtr->max_line, "%12.4e", (double) n);
 		}
 		else
 		{
-			sprintf(l_s, "%20.12e", (double) n);
+			snprintf(l_s, PhreeqcPtr->max_line, "%20.12e", (double) n);
 		}
 	}
 	i = (int) strlen(l_s) + 1;
@@ -539,8 +539,8 @@ numtostr(char * Result, LDBLE n)
 	PhreeqcPtr->free_check_null(l_s);
 	return (Result);
 /*  } else {
-    if (PhreeqcPtr->punch.high_precision == FALSE) sprintf(l_s, "%30.10f", n);
-      else sprintf(l_s, "%30.12f", n);
+    if (PhreeqcPtr->punch.high_precision == FALSE) snprintf(l_s, PhreeqcPtr->max_line, "%30.10f", n);
+      else snprintf(l_s, PhreeqcPtr->max_line, "%30.12f", n);
     i = strlen(l_s) + 1;
     do {
       i--;
@@ -612,6 +612,7 @@ parse(char * l_inbuf, tokenrec ** l_buf)
 				if (j + 1 > m)
 					m = j + 1;
 				t->UU.sp = (char *) PhreeqcPtr->PHRQ_calloc(m, sizeof(char));
+				t->sp_sz = m;
 				if (t->UU.sp == NULL)
 				{
 					PhreeqcPtr->malloc_error();
@@ -739,6 +740,7 @@ parse(char * l_inbuf, tokenrec ** l_buf)
 							if (m < 256)
 								m = 256;
 							t->UU.sp = (char *) PhreeqcPtr->PHRQ_calloc(m, sizeof(char));
+							t->sp_sz = m;
 							if (t->UU.sp == NULL)
 							{
 								PhreeqcPtr->malloc_error();
@@ -746,7 +748,7 @@ parse(char * l_inbuf, tokenrec ** l_buf)
 								exit(4);
 #endif
 							}
-							sprintf(t->UU.sp, "%.*s",
+							snprintf(t->UU.sp, t->sp_sz, "%.*s",
 									(int) (strlen(l_inbuf) - i + 1),
 									l_inbuf + i - 1);
 							i = (int) strlen(l_inbuf) + 1;
@@ -2232,7 +2234,7 @@ factor(struct LOC_exec * LINK)
 		{
 			if (PhreeqcPtr->use.Get_mix_in())
 			{
-				sprintf(string, "Mix %d", PhreeqcPtr->use.Get_n_mix_user());
+				snprintf(string, sizeof(string), "Mix %d", PhreeqcPtr->use.Get_n_mix_user());
 				n.UU.sval = PhreeqcPtr->string_duplicate(string);
 			}
 			else
@@ -2251,7 +2253,7 @@ factor(struct LOC_exec * LINK)
 		}
 		else if (PhreeqcPtr->state == ADVECTION || PhreeqcPtr->state == TRANSPORT || PhreeqcPtr->state == PHAST)
 		{
-			sprintf(string, "Cell %d", PhreeqcPtr->cell_no);
+			snprintf(string, sizeof(string), "Cell %d", PhreeqcPtr->cell_no);
 			n.UU.sval = PhreeqcPtr->string_duplicate(string);
 		}
 		else
@@ -3608,7 +3610,7 @@ factor(struct LOC_exec * LINK)
 
 		std::string std_num;
 		{
-			sprintf(token, "%*.*e", length, width, nmbr);
+			snprintf(token, sizeof(token), "%*.*e", length, width, nmbr);
 			std_num = token;
 		}
 
@@ -3651,7 +3653,7 @@ factor(struct LOC_exec * LINK)
 
 		std::string std_num;
 		{
-			sprintf(token, "%*.*f", length, width, nmbr);
+			snprintf(token, sizeof(token), "%*.*f", length, width, nmbr);
 			std_num = token;
 		}
 
@@ -4729,12 +4731,12 @@ cmdload(bool merging, char * name, struct LOC_exec *LINK)
 		cmdnew(LINK);
 	if (f != NULL)
 	{
-		sprintf(STR1, "%s.TEXT", name);
+		snprintf(STR1, sizeof(STR1), "%s.TEXT", name);
 		f = freopen(STR1, "r", f);
 	}
 	else
 	{
-		sprintf(STR1, "%s.TEXT", name);
+		snprintf(STR1, sizeof(STR1), "%s.TEXT", name);
 		f = fopen(STR1, "r");
 	}
 	if (f == NULL)
@@ -7213,6 +7215,7 @@ _NilCheck(void)
 	return _Escape(-3);
 }
 
+#ifdef SKIP
 /* The following is suitable for the HP Pascal operating system.
    It might want to be revised when emulating another system. */
 
@@ -7233,7 +7236,7 @@ _ShowEscape(char *buf, int code, int ior, char *prefix)
 	}
 	if (code == -10)
 	{
-		sprintf(bufp, "Pascal system I/O error %d", ior);
+		snprintf(bufp, sizeof(bufp), "Pascal system I/O error %d", ior); // FIXME -- replace sizeof
 		switch (ior)
 		{
 		case 3:
@@ -7273,7 +7276,7 @@ _ShowEscape(char *buf, int code, int ior, char *prefix)
 	}
 	else
 	{
-		sprintf(bufp, "Pascal system error %d", code);
+		snprintf(bufp, sizeof(bufp), "Pascal system error %d", code); // FIXME -- replace sizeof
 		switch (code)
 		{
 		case -2:
@@ -7307,7 +7310,7 @@ _ShowEscape(char *buf, int code, int ior, char *prefix)
 	}
 	return buf;
 }
-
+#endif
 int PBasic::
 _Escape(int code)
 {
diff --git a/PBasic.h b/PBasic.h
index 749b7077..95d77db2 100644
--- a/PBasic.h
+++ b/PBasic.h
@@ -79,6 +79,7 @@ typedef struct tokenrec
 //#ifdef PHREEQCI_GUI
 	size_t n_sz;
 	char *sz_num;
+	size_t sp_sz;
 //#endif
 } tokenrec;
 
diff --git a/PHRQ_io_output.cpp b/PHRQ_io_output.cpp
index 5eaeb5c1..8cc33f05 100644
--- a/PHRQ_io_output.cpp
+++ b/PHRQ_io_output.cpp
@@ -136,7 +136,7 @@ fpunchf_user(int user_index, const char *format, double d)
 			warning_msg(error_string);
 			fpunchf_user_s_warning = 1;
 		}
-		sprintf(fpunchf_user_buffer, "no_heading_%d",
+		snprintf(fpunchf_user_buffer, sizeof(fpunchf_user_buffer), "no_heading_%d",
 				(user_index - user_punch_count_headings) + 1);
 		name = fpunchf_user_buffer;
 	}
@@ -173,7 +173,7 @@ fpunchf_user(int user_index, const char *format, char * d)
 			warning_msg(error_string);
 			fpunchf_user_s_warning = 1;
 		}
-		sprintf(fpunchf_user_buffer, "no_heading_%d",
+		snprintf(fpunchf_user_buffer, sizeof(fpunchf_user_buffer), "no_heading_%d",
 				(user_index - user_punch_count_headings) + 1);
 		name = fpunchf_user_buffer;
 	}
diff --git a/Phreeqc.h b/Phreeqc.h
index dd414fb2..c3f20aae 100644
--- a/Phreeqc.h
+++ b/Phreeqc.h
@@ -481,7 +481,7 @@ public:
 
 	// parse.cpp -------------------------------
 	int check_eqn(int association);
-	int get_charge(char* charge, LDBLE* z);
+	int get_charge(char* charge, size_t charge_size, LDBLE* z);
 	int get_elt(const char** t_ptr, std::string& element, int* i);
 	int get_elts_in_species(const char** t_ptr, LDBLE coef);
 	int get_num(const char** t_ptr, LDBLE* num);
diff --git a/ReadClass.cxx b/ReadClass.cxx
index 937d6575..fda93428 100644
--- a/ReadClass.cxx
+++ b/ReadClass.cxx
@@ -551,7 +551,7 @@ run_as_cells(void)
 			rate_sim_time = 0;
 			for (reaction_step = 1; reaction_step <= count_steps; reaction_step++)
 			{
-				sprintf(token, "Reaction step %d.", reaction_step);
+				snprintf(token, sizeof(token), "Reaction step %d.", reaction_step);
 				if (reaction_step > 1 && incremental_reactions == FALSE)
 				{
 					copy_use(-2);
@@ -635,7 +635,7 @@ run_as_cells(void)
 			rate_sim_time = 0;
 			reaction_step = 1;
 
-			sprintf(token, "Reaction step %d.", reaction_step);
+			snprintf(token, sizeof(token), "Reaction step %d.", reaction_step);
 
 			dup_print(token, FALSE);
 			/*
@@ -763,7 +763,7 @@ run_as_cells(void)
 		rate_sim_time = 0;
 		for (reaction_step = 1; reaction_step <= count_steps; reaction_step++)
 		{
-			sprintf(token, "Reaction step %d.", reaction_step);
+			snprintf(token, sizeof(token), "Reaction step %d.", reaction_step);
 			if (reaction_step > 1 && incremental_reactions == FALSE)
 			{
 				copy_use(-2);
diff --git a/basicsubs.cpp b/basicsubs.cpp
index a21f34d5..3e93470b 100644
--- a/basicsubs.cpp
+++ b/basicsubs.cpp
@@ -2097,12 +2097,13 @@ match_elts_in_species(const char *name, const char *mytemplate)
 	 * write out string
 	 */
 	token[0] = '\0';
+	assert(MAX_LENGTH == sizeof(token1));
 	for (i = 0; i < count_match_tokens; i++)
 	{
 		strcat(token, match_vector[i].first.c_str());
 		if (match_vector[i].second != 1.0)
 		{
-			sprintf(token1, "%g", (double) match_vector[i].second);
+			snprintf(token1, sizeof(token1), "%g", (double) match_vector[i].second);
 			strcat(token, token1);
 		}
 	}
diff --git a/class_main.cpp b/class_main.cpp
index 74721e86..fe3d0e77 100644
--- a/class_main.cpp
+++ b/class_main.cpp
@@ -1,3 +1,6 @@
+#ifdef DOS
+#include <windows.h>
+#endif
 #include "Phreeqc.h"
 
 #include "NameDouble.h"
@@ -296,9 +299,9 @@ write_banner(void)
 
 	/* version */
 #ifdef NPP
-	len = sprintf(buffer, "* PHREEQC-%s *", "3.7.1");
+	len = snprintf(buffer, sizeof(buffer), "* PHREEQC-%s *", "3.7.1");
 #else
-	len = sprintf(buffer, "* PHREEQC-%s *", "@VERSION@");
+	len = snprintf(buffer, sizeof(buffer), "* PHREEQC-%s *", "@VERSION@");
 #endif
 	indent = (44 - len) / 2;
 	screen_msg(sformatf("%14c║%*c%s%*c║\n", ' ', indent, ' ', buffer,
@@ -320,9 +323,9 @@ write_banner(void)
 
 	/* date */
 #ifdef NPP
-	len = sprintf(buffer, "%s", "July 5, 2021");
+	len = snprintf(buffer, sizeof(buffer), "%s", "July 5, 2021");
 #else
-	len = sprintf(buffer, "%s", "@VER_DATE@");
+	len = snprintf(buffer, sizeof(buffer), "%s", "@VER_DATE@");
 #endif
 	indent = (44 - len) / 2;
 	screen_msg(sformatf("%14c║%*c%s%*c║\n", ' ', indent, ' ', buffer,
diff --git a/inverse.cpp b/inverse.cpp
index 81a33781..b9bbcd0d 100644
--- a/inverse.cpp
+++ b/inverse.cpp
@@ -371,7 +371,7 @@ setup_inverse(class inverse *inv_ptr)
 			f = -1.0;
 		}
 		column = i;
-		sprintf(token, "soln %d", i);
+		snprintf(token, sizeof(token), "soln %d", i);
 		col_name[column] = string_hsave(token);
 		for (j = 0; j < (int)master.size(); j++)
 		{
@@ -538,7 +538,7 @@ setup_inverse(class inverse *inv_ptr)
 			{
 				my_array[(size_t)row * max_column_count + (size_t)column] = 0.0;
 			}
-			sprintf(token, "%s %d", row_name[row], j);
+			snprintf(token, sizeof(token), "%s %d", row_name[row], j);
 			col_name[column] = string_hsave(token);
 			column++;
 		}
@@ -549,13 +549,13 @@ setup_inverse(class inverse *inv_ptr)
 
 	for (i = 0; i < inv_ptr->count_solns; i++)
 	{
-		sprintf(token, "ph %d", i);
+		snprintf(token, sizeof(token), "ph %d", i);
 		col_name[column] = string_hsave(token);
 		column++;
 	}
 /*   put names in col_name for water */
 
-	sprintf(token, "water");
+	snprintf(token, sizeof(token), "water");
 	col_name[column] = string_hsave(token);
 	column++;
 
@@ -564,7 +564,7 @@ setup_inverse(class inverse *inv_ptr)
 	{
 		for (j = 0; j < inv_ptr->isotope_unknowns.size(); j++)
 		{
-			sprintf(token, "%d%s %d",
+			snprintf(token, sizeof(token), "%d%s %d",
 					(int) inv_ptr->isotope_unknowns[j].isotope_number,
 					inv_ptr->isotope_unknowns[j].elt_name, i);
 			col_name[column] = string_hsave(token);
@@ -581,7 +581,7 @@ setup_inverse(class inverse *inv_ptr)
 		{
 			for (j = 0; j < inv_ptr->isotopes.size(); j++)
 			{
-				sprintf(token, "%d%s %s",
+				snprintf(token, sizeof(token), "%d%s %s",
 						(int) inv_ptr->isotopes[j].isotope_number,
 						inv_ptr->isotopes[j].elt_name,
 						inv_ptr->phases[i].phase->name);
@@ -649,7 +649,7 @@ setup_inverse(class inverse *inv_ptr)
 				my_array[count_rows * max_column_count + (size_t)column] = 0.0;
 			}
 		}
-		sprintf(token, "%s %d", "charge", i);
+		snprintf(token, sizeof(token), "%s %d", "charge", i);
 		row_name[count_rows] = string_hsave(token);
 		count_rows++;
 	}
@@ -672,7 +672,7 @@ setup_inverse(class inverse *inv_ptr)
 			my_array[count_rows * max_column_count + (size_t)column] =
 				inv_ptr->dalk_dc[i];
 		}
-		sprintf(token, "%s %d", "dAlk", i);
+		snprintf(token, sizeof(token), "%s %d", "dAlk", i);
 		row_name[count_rows] = string_hsave(token);
 		count_rows++;
 	}
@@ -688,7 +688,7 @@ setup_inverse(class inverse *inv_ptr)
 		for (size_t j = 0; j < inv_ptr->isotopes.size(); j++)
 		{
 			isotope_balance_equation(inv_ptr, (int)count_rows, (int)j);
-			sprintf(token, "%d%s", (int) inv_ptr->isotopes[j].isotope_number,
+			snprintf(token, sizeof(token), "%d%s", (int) inv_ptr->isotopes[j].isotope_number,
 					inv_ptr->isotopes[j].elt_name);
 			row_name[count_rows] = string_hsave(token);
 			count_rows++;
@@ -761,7 +761,7 @@ setup_inverse(class inverse *inv_ptr)
 			}
 			my_array[count_rows * max_column_count + (size_t)column] = 1.0 * f;
 			my_array[count_rows * max_column_count + (size_t)i] = -coef * f;
-			sprintf(token, "%s %s", inv_ptr->elts[j].master->elt->name, "eps+");
+			snprintf(token, sizeof(token), "%s %s", inv_ptr->elts[j].master->elt->name, "eps+");
 			row_name[count_rows] = string_hsave(token);
 			count_rows++;
 
@@ -795,7 +795,7 @@ setup_inverse(class inverse *inv_ptr)
 
 			my_array[count_rows * max_column_count + (size_t)i] = -coef * f;
 			my_array[count_rows * max_column_count + (size_t)column] = -1.0 * f;
-			sprintf(token, "%s %s", inv_ptr->elts[j].master->elt->name,
+			snprintf(token, sizeof(token), "%s %s", inv_ptr->elts[j].master->elt->name,
 					"eps-");
 			row_name[count_rows] = string_hsave(token);
 			count_rows++;
@@ -821,7 +821,7 @@ setup_inverse(class inverse *inv_ptr)
 
 			my_array[count_rows * max_column_count + (size_t)column] = 1.0;
 			my_array[count_rows * max_column_count + (size_t)i] = -coef;
-			sprintf(token, "%s %s", "pH", "eps+");
+			snprintf(token, sizeof(token), "%s %s", "pH", "eps+");
 			row_name[count_rows] = string_hsave(token);
 			count_rows++;
 
@@ -829,7 +829,7 @@ setup_inverse(class inverse *inv_ptr)
 
 			my_array[count_rows * max_column_count + (size_t)column] = -1.0;
 			my_array[count_rows * max_column_count + (size_t)i] = -coef;
-			sprintf(token, "%s %s", "pH", "eps-");
+			snprintf(token, sizeof(token), "%s %s", "pH", "eps-");
 			row_name[count_rows] = string_hsave(token);
 			count_rows++;
 		}
@@ -845,7 +845,7 @@ setup_inverse(class inverse *inv_ptr)
 /* set upper limit of change in positive direction */
 		my_array[count_rows * max_column_count + (size_t)column] = 1.0;
 		my_array[count_rows * max_column_count + count_unknowns] = coef;
-		sprintf(token, "%s %s", "water", "eps+");
+		snprintf(token, sizeof(token), "%s %s", "water", "eps+");
 		row_name[count_rows] = string_hsave(token);
 		count_rows++;
 
@@ -853,7 +853,7 @@ setup_inverse(class inverse *inv_ptr)
 
 		my_array[count_rows * max_column_count + (size_t)column] = -1.0;
 		my_array[count_rows * max_column_count + count_unknowns] = coef;
-		sprintf(token, "%s %s", "water", "eps-");
+		snprintf(token, sizeof(token), "%s %s", "water", "eps-");
 		row_name[count_rows] = string_hsave(token);
 		count_rows++;
 	}
@@ -890,7 +890,7 @@ setup_inverse(class inverse *inv_ptr)
 /* set upper limit of change in positive direction */
 						my_array[count_rows * max_column_count + (size_t)column] = 1.0;
 						my_array[count_rows * max_column_count + (size_t)i] = -coef;
-						sprintf(token, "%d%s %s",
+						snprintf(token, sizeof(token), "%d%s %s",
 								(int) kit->second.Get_isotope_number(),
 								kit->second.Get_elt_name().c_str(), "eps+");
 						row_name[count_rows] = string_hsave(token);
@@ -900,7 +900,7 @@ setup_inverse(class inverse *inv_ptr)
 
 						my_array[count_rows * max_column_count + (size_t)column] = -1.0;
 						my_array[count_rows * max_column_count + (size_t)i] = -coef;
-						sprintf(token, "%d%s %s",
+						snprintf(token, sizeof(token), "%d%s %s",
 								(int) kit->second.Get_isotope_number(),
 								kit->second.Get_elt_name().c_str(), "eps-");
 						row_name[count_rows] = string_hsave(token);
@@ -1777,7 +1777,7 @@ print_model(class inverse *inv_ptr)
 						d2 = 0.0;
 					if (equal(d3, 0.0, MIN_TOTAL_INVERSE) == TRUE)
 						d3 = 0.0;
-					sprintf(token, "%d%s",
+					snprintf(token, sizeof(token), "%d%s",
 							(int) inv_ptr->isotope_unknowns[j].
 							isotope_number,
 							inv_ptr->isotope_unknowns[j].elt_name);
@@ -1853,7 +1853,7 @@ print_model(class inverse *inv_ptr)
 						d2 = 0.0;
 					if (equal(d3, 0.0, 1e-7) == TRUE)
 						d3 = 0.0;
-					sprintf(token, "%d%s %s",
+					snprintf(token, sizeof(token), "%d%s %s",
 							(int) inv_ptr->isotopes[j].isotope_number,
 							inv_ptr->isotopes[j].elt_name,
 							inv_ptr->phases[i].phase->name);
@@ -2060,7 +2060,7 @@ punch_model_heading(class inverse *inv_ptr)
 		*/
 		for (i = 0; i < inv_ptr->count_solns; i++)
 		{
-			sprintf(token, "Soln_%d", inv_ptr->solns[i]);
+			snprintf(token, sizeof(token), "Soln_%d", inv_ptr->solns[i]);
 			std::string tok1(token);
 			tok1.append("_min");
 			std::string tok2(token);
@@ -3618,7 +3618,7 @@ check_isotopes(class inverse *inv_ptr)
 			}
 			else
 			{
-				sprintf(token, "%g%s",
+				snprintf(token, sizeof(token), "%g%s",
 						(double) kit->second.Get_isotope_number(),
 						kit->second.Get_elt_name().c_str());
 				for (l = 0; l < count_iso_defaults; l++)
@@ -3764,7 +3764,7 @@ phase_isotope_inequalities(class inverse *inv_ptr)
 				my_array[count_rows * max_column_count + (size_t)col_phases + (size_t)i] =
 					inv_ptr->phases[i].isotopes[j].ratio_uncertainty;
 				my_array[count_rows * max_column_count + (size_t)column] = 1.0;
-				sprintf(token, "%s %s", inv_ptr->phases[i].phase->name,
+				snprintf(token, sizeof(token), "%s %s", inv_ptr->phases[i].phase->name,
 						"iso pos");
 				row_name[count_rows] = string_hsave(token);
 				count_rows++;
@@ -3772,7 +3772,7 @@ phase_isotope_inequalities(class inverse *inv_ptr)
 				my_array[count_rows * max_column_count + (size_t)col_phases + (size_t)i] =
 					inv_ptr->phases[i].isotopes[j].ratio_uncertainty;
 				my_array[count_rows * max_column_count + (size_t)column] = -1.0;
-				sprintf(token, "%s %s", inv_ptr->phases[i].phase->name,
+				snprintf(token, sizeof(token), "%s %s", inv_ptr->phases[i].phase->name,
 						"iso neg");
 				row_name[count_rows] = string_hsave(token);
 				count_rows++;
@@ -3784,7 +3784,7 @@ phase_isotope_inequalities(class inverse *inv_ptr)
 				my_array[count_rows * max_column_count + (size_t)col_phases + (size_t)i] =
 					-inv_ptr->phases[i].isotopes[j].ratio_uncertainty;
 				my_array[count_rows * max_column_count + (size_t)column] = -1.0;
-				sprintf(token, "%s %s", inv_ptr->phases[i].phase->name,
+				snprintf(token, sizeof(token), "%s %s", inv_ptr->phases[i].phase->name,
 						"iso pos");
 				row_name[count_rows] = string_hsave(token);
 				count_rows++;
@@ -3792,7 +3792,7 @@ phase_isotope_inequalities(class inverse *inv_ptr)
 				my_array[count_rows * max_column_count + (size_t)col_phases + (size_t)i] =
 					-inv_ptr->phases[i].isotopes[j].ratio_uncertainty;
 				my_array[count_rows * max_column_count + (size_t)column] = 1.0;
-				sprintf(token, "%s %s", inv_ptr->phases[i].phase->name,
+				snprintf(token, sizeof(token), "%s %s", inv_ptr->phases[i].phase->name,
 						"iso neg");
 				row_name[count_rows] = string_hsave(token);
 				count_rows++;
@@ -3829,7 +3829,7 @@ write_optimize_names(class inverse *inv_ptr)
 	{
 		for (i = 0; i < inv_ptr->count_solns; i++)
 		{
-			sprintf(token, "%s %s %d", "optimize",
+			snprintf(token, sizeof(token), "%s %s %d", "optimize",
 					inv_ptr->elts[j].master->elt->name, inv_ptr->solns[i]);
 			row_name[row] = string_hsave(token);
 			row++;
@@ -3842,7 +3842,7 @@ write_optimize_names(class inverse *inv_ptr)
 	{
 		for (i = 0; i < inv_ptr->count_solns; i++)
 		{
-			sprintf(token, "%s %s %d", "optimize", "pH", inv_ptr->solns[i]);
+			snprintf(token, sizeof(token), "%s %s %d", "optimize", "pH", inv_ptr->solns[i]);
 			row_name[row] = string_hsave(token);
 			row++;
 		}
@@ -3850,7 +3850,7 @@ write_optimize_names(class inverse *inv_ptr)
 /*
  *   water
  */
-	sprintf(token, "%s %s", "optimize", "water");
+	snprintf(token, sizeof(token), "%s %s", "optimize", "water");
 	row_name[row] = string_hsave(token);
 	row++;
 /*
@@ -3860,7 +3860,7 @@ write_optimize_names(class inverse *inv_ptr)
 	{
 		for (j = 0; j < inv_ptr->isotope_unknowns.size(); j++)
 		{
-			sprintf(token, "%s %d%s %d", "optimize",
+			snprintf(token, sizeof(token), "%s %d%s %d", "optimize",
 					(int) inv_ptr->isotope_unknowns[j].isotope_number,
 					inv_ptr->isotope_unknowns[j].elt_name, inv_ptr->solns[i]);
 			row_name[row] = string_hsave(token);
@@ -3875,7 +3875,7 @@ write_optimize_names(class inverse *inv_ptr)
 	{
 		for (j = 0; j < inv_ptr->isotopes.size(); j++)
 		{
-			sprintf(token, "%s %s %d%s", "optimize",
+			snprintf(token, sizeof(token), "%s %s %d%s", "optimize",
 					inv_ptr->phases[i].phase->name,
 					(int) inv_ptr->isotopes[j].isotope_number,
 					inv_ptr->isotopes[j].elt_name);
diff --git a/kinetics.cpp b/kinetics.cpp
index 27ce4bdc..f6e02338 100644
--- a/kinetics.cpp
+++ b/kinetics.cpp
@@ -1075,7 +1075,7 @@ rk_kinetics(int i, LDBLE kin_time, int use_mix, int nsaver,
 		}
 		{
 			char str[MAX_LENGTH];
-			sprintf(str, "RK-steps: Bad%4d. OK%5d. Time %3d%%", step_bad,
+			snprintf(str, sizeof(str), "RK-steps: Bad%4d. OK%5d. Time %3d%%", step_bad,
 					step_ok, (int) (100 * h_sum / kin_time));
 			status(0, str, true);
 		}
diff --git a/mainsubs.cpp b/mainsubs.cpp
index 0f1c714a..5cc76a3f 100644
--- a/mainsubs.cpp
+++ b/mainsubs.cpp
@@ -381,7 +381,7 @@ initial_solutions(int print)
 			}
 			if (print == TRUE)
 			{
-				sprintf(token, "Initial solution %d.\t%.350s",
+				snprintf(token, sizeof(token), "Initial solution %d.\t%.350s",
 						solution_ref.Get_n_user(), solution_ref.Get_description().c_str());
 				dup_print(token, FALSE);
 			}
@@ -518,7 +518,7 @@ initial_exchangers(int print)
 			}
 			if (print == TRUE)
 			{
-				sprintf(token, "Exchange %d.\t%.350s",
+				snprintf(token, sizeof(token), "Exchange %d.\t%.350s",
 						exchange_ptr->Get_n_user(), exchange_ptr->Get_description().c_str());
 				dup_print(token, FALSE);
 			}
@@ -609,7 +609,7 @@ initial_gas_phases(int print)
 			}
 			if (print == TRUE)
 			{
-				sprintf(token, "Gas_Phase %d.\t%.350s",
+				snprintf(token, sizeof(token), "Gas_Phase %d.\t%.350s",
 						gas_phase_ptr->Get_n_user(), gas_phase_ptr->Get_description().c_str());
 				dup_print(token, FALSE);
 			}
@@ -660,7 +660,7 @@ initial_gas_phases(int print)
 			}
 			if (fabs(gas_phase_ptr->Get_total_p() - use.Get_solution_ptr()->Get_patm()) > 5)
 			{
-				sprintf(token,
+				snprintf(token, sizeof(token),
 					"WARNING: While initializing gas phase composition by equilibrating:\n%s (%.2f atm) %s (%.2f atm).\n%s.",
 					"         Gas phase pressure",
 					(double) gas_phase_ptr->Get_total_p(),
@@ -828,7 +828,7 @@ reactions(void)
 	for (reaction_step = 1; reaction_step <= count_steps; reaction_step++)
 	{
 		overall_iterations = 0;
-		sprintf(token, "Reaction step %d.", reaction_step);
+		snprintf(token, sizeof(token), "Reaction step %d.", reaction_step);
 		if (reaction_step > 1 && incremental_reactions == FALSE)
 		{
 			copy_use(-2);
@@ -934,7 +934,7 @@ saver(void)
 
 	if (save.solution == TRUE)
 	{
-		sprintf(token, "Solution after simulation %d.", simulation);
+		snprintf(token, sizeof(token), "Solution after simulation %d.", simulation);
 		description_x = token;
 		n = save.n_solution_user;
 		xsolution_save(n);
@@ -1025,7 +1025,7 @@ xexchange_save(int n_user)
 	temp_exchange.Set_n_user(n_user);
 	temp_exchange.Set_n_user_end(n_user);
 	temp_exchange.Set_new_def(false);
-	sprintf(token, "Exchange assemblage after simulation %d.", simulation);
+	snprintf(token, sizeof(token), "Exchange assemblage after simulation %d.", simulation);
 	temp_exchange.Set_description(token);
 	temp_exchange.Set_solution_equilibria(false);
 	temp_exchange.Set_n_solution(-999);
@@ -1108,7 +1108,7 @@ xgas_save(int n_user)
 	 */
 	temp_gas_phase.Set_n_user(n_user);
 	temp_gas_phase.Set_n_user_end(n_user);
-	sprintf(token, "Gas phase after simulation %d.", simulation);
+	snprintf(token, sizeof(token), "Gas phase after simulation %d.", simulation);
 	temp_gas_phase.Set_description(token);
 	temp_gas_phase.Set_new_def(false);
 	temp_gas_phase.Set_solution_equilibria(false);
@@ -2094,10 +2094,10 @@ run_simulations(void)
 #endif
 
 #if defined PHREEQCI_GUI
-			sprintf(token, "\nSimulation %d\n", simulation);
+			snprintf(token, sizeof(token), "\nSimulation %d\n", simulation);
 			screen_msg(token);
 #endif
-			sprintf(token, "Reading input data for simulation %d.", simulation);
+			snprintf(token, sizeof(token), "Reading input data for simulation %d.", simulation);
 
 			dup_print(token, TRUE);
 			if (read_input() == EOF)
@@ -2105,7 +2105,7 @@ run_simulations(void)
 
 			if (title_x.size() > 0)
 			{
-				sprintf(token, "TITLE");
+				snprintf(token, sizeof(token), "TITLE");
 				dup_print(token, TRUE);
 				if (pr.headings == TRUE)
 				{
diff --git a/parse.cpp b/parse.cpp
index 82eb5400..6ea041d9 100644
--- a/parse.cpp
+++ b/parse.cpp
@@ -259,7 +259,7 @@ check_eqn(int association)
 
 /* ---------------------------------------------------------------------- */
 int Phreeqc::
-get_charge(char *charge, LDBLE * l_z)
+get_charge(char *charge, size_t charge_size, LDBLE * l_z)
 /* ---------------------------------------------------------------------- */
 /*
  *   Function takes character string and calculates the charge on
@@ -367,7 +367,7 @@ get_charge(char *charge, LDBLE * l_z)
  */
 	if (abs(i) > 1)
 	{
-		if (sprintf(charge, "%-+d", i) == EOF)
+		if (snprintf(charge, charge_size, "%-+d", i) == EOF)
 		{
 			error_string = sformatf(
 					"Error converting charge to character string, %s.",
diff --git a/pitzer.cpp b/pitzer.cpp
index f2b6a92f..77de08e5 100644
--- a/pitzer.cpp
+++ b/pitzer.cpp
@@ -129,7 +129,7 @@ pitzer_tidy(void)
 	{
 		for (j = i + 1; j < count_cations; j++)
 		{
-			sprintf(line, "%s %s 1", spec[i]->name, spec[j]->name);
+			snprintf(line, max_line, "%s %s 1", spec[i]->name, spec[j]->name);
 			pzp_ptr = pitz_param_read(line, 2);
 			pzp_ptr->type = TYPE_ETHETA;
 			size_t count_pitz_param = pitz_params.size();
@@ -141,7 +141,7 @@ pitzer_tidy(void)
 	{
 		for (j = i + 1; j < 2 * (int)s.size() + count_anions; j++)
 		{
-			sprintf(line, "%s %s 1", spec[i]->name, spec[j]->name);
+			snprintf(line, max_line, "%s %s 1", spec[i]->name, spec[j]->name);
 			pzp_ptr = pitz_param_read(line, 2);
 			pzp_ptr->type = TYPE_ETHETA;
 			size_t count_pitz_param = pitz_params.size();
diff --git a/print.cpp b/print.cpp
index 610b6c13..612460be 100644
--- a/print.cpp
+++ b/print.cpp
@@ -590,7 +590,7 @@ print_gas_phase(void)
 			return (OK);
 		if (gas_unknown->moles < 1e-12)
 		{
-			sprintf(info, "Fixed-pressure gas phase %d dissolved completely",
+			snprintf(info, sizeof(info), "Fixed-pressure gas phase %d dissolved completely",
 				   use.Get_n_gas_phase_user());
 			print_centered(info);
 			return (OK);
@@ -1378,7 +1378,7 @@ print_pp_assemblage(void)
 			x[j]->moles = 0.0;
 		if (state != TRANSPORT && state != PHAST)
 		{
-			sprintf(token, "  %11.3e %11.3e %11.3e",
+			snprintf(token, sizeof(token), "  %11.3e %11.3e %11.3e",
 					(double) (comp_ptr->Get_moles() +
 							  comp_ptr->Get_delta()), (double) x[j]->moles,
 					(double) (x[j]->moles - comp_ptr->Get_moles() -
@@ -1386,7 +1386,7 @@ print_pp_assemblage(void)
 		}
 		else
 		{
-			sprintf(token, " %11.3e %11.3e %11.3e",
+			snprintf(token, sizeof(token), " %11.3e %11.3e %11.3e",
 					(double) comp_ptr->Get_initial_moles(),
 					(double) x[j]->moles,
 					(double) (x[j]->moles - comp_ptr->Get_initial_moles()));
diff --git a/readtr.cpp b/readtr.cpp
index 85d579ee..cf30b67d 100644
--- a/readtr.cpp
+++ b/readtr.cpp
@@ -749,21 +749,21 @@ read_transport(void)
 	{
 		if (max_cells == count_length)
 		{
-			sprintf(token,
+			snprintf(token, sizeof(token),
 				"Number of cells is increased to number of 'lengths' %d.",
 				count_length);
 			warning_msg(token);
 		}
 		else if (max_cells == count_disp)
 		{
-			sprintf(token,
+			snprintf(token, sizeof(token),
 				"Number of cells is increased to number of dispersivities %d.",
 				count_disp);
 			warning_msg(token);
 		}
 		else
 		{
-			sprintf(token,
+			snprintf(token, sizeof(token),
 				"Number of mobile cells is increased to (ceil)(number of porosities) / (1 + number of stagnant zones) = %d.",
 				(int) ceil(((double)count_por / (1 + (double)stag_data.count_stag))));
 			warning_msg(token);
@@ -1222,26 +1222,26 @@ dump_cpp(void)
 	fs << "END" << "\n";
 
 	char token[MAX_LENGTH];
-	sprintf(token, "KNOBS\n");
+	snprintf(token, sizeof(token), "KNOBS\n");
 	fs << token;
-	sprintf(token, "\t-iter%15d\n", itmax);
+	snprintf(token, sizeof(token), "\t-iter%15d\n", itmax);
 	fs << token;
-	sprintf(token, "\t-tol %15.3e\n", (double)ineq_tol);
+	snprintf(token, sizeof(token), "\t-tol %15.3e\n", (double)ineq_tol);
 	fs << token;
-	sprintf(token, "\t-step%15.3e\n", (double)step_size);
+	snprintf(token, sizeof(token), "\t-step%15.3e\n", (double)step_size);
 	fs << token;
-	sprintf(token, "\t-pe_s%15.3e\n", (double)pe_step_size);
+	snprintf(token, sizeof(token), "\t-pe_s%15.3e\n", (double)pe_step_size);
 	fs << token;
-	sprintf(token, "\t-diag      ");
+	snprintf(token, sizeof(token), "\t-diag      ");
 	fs << token;
 	if (diagonal_scale == TRUE)
 	{
-		sprintf(token, "true\n");
+		snprintf(token, sizeof(token), "true\n");
 		fs << token;
 	}
 	else
 	{
-		sprintf(token, "false\n");
+		snprintf(token, sizeof(token), "false\n");
 		fs << token;
 	}
 	std::map < int, SelectedOutput >::iterator so_it = SelectedOutput_map.begin();
@@ -1249,223 +1249,223 @@ dump_cpp(void)
 	{
 		current_selected_output = &(so_it->second);
 
-		sprintf(token, "SELECTED_OUTPUT %d\n", current_selected_output->Get_n_user());
+		snprintf(token, sizeof(token), "SELECTED_OUTPUT %d\n", current_selected_output->Get_n_user());
 		fs << token;
-		//sprintf(token, "\t-file  %-15s\n", "sel_o$$$.prn");
+		//snprintf(token, sizeof(token), "\t-file  %-15s\n", "sel_o$$$.prn");
 		//fs << token;
 		fs << "\t-file  " << "sel_o$$$" << current_selected_output->Get_n_user() << ".prn\n";
 		//if (punch.count_totals != 0)
 		if (current_selected_output->Get_totals().size() > 0)
 		{
-			sprintf(token, "\t-tot ");
+			snprintf(token, sizeof(token), "\t-tot ");
 			fs << token;
 			for (size_t i = 0; i < current_selected_output->Get_totals().size(); i++)
 			{
-				sprintf(token, "  %s", current_selected_output->Get_totals()[i].first.c_str());
+				snprintf(token, sizeof(token), "  %s", current_selected_output->Get_totals()[i].first.c_str());
 				fs << token;
 			}
-			sprintf(token, "\n");
+			snprintf(token, sizeof(token), "\n");
 			fs << token;
 		}
 		if (current_selected_output->Get_molalities().size() > 0)
 		{
-			sprintf(token, "\t-mol ");
+			snprintf(token, sizeof(token), "\t-mol ");
 			fs << token;
 			for (size_t i = 0; i < current_selected_output->Get_molalities().size(); i++)
 			{
-				sprintf(token, "  %s", current_selected_output->Get_molalities()[i].first.c_str());
+				snprintf(token, sizeof(token), "  %s", current_selected_output->Get_molalities()[i].first.c_str());
 				fs << token;
 			}
-			sprintf(token, "\n");
+			snprintf(token, sizeof(token), "\n");
 			fs << token;
 		}
 		if (current_selected_output->Get_activities().size() > 0)
 		{
-			sprintf(token, "\t-act ");
+			snprintf(token, sizeof(token), "\t-act ");
 			fs << token;
 			for (size_t i = 0; i < current_selected_output->Get_activities().size(); i++)
 			{
-				sprintf(token, "  %s", current_selected_output->Get_activities()[i].first.c_str());
+				snprintf(token, sizeof(token), "  %s", current_selected_output->Get_activities()[i].first.c_str());
 				fs << token;
 			}
-			sprintf(token, "\n");
+			snprintf(token, sizeof(token), "\n");
 			fs << token;
 		}
 		if (current_selected_output->Get_pure_phases().size() > 0)
 		{
-			sprintf(token, "\t-equ ");
+			snprintf(token, sizeof(token), "\t-equ ");
 			fs << token;
 			for (size_t i = 0; i < current_selected_output->Get_pure_phases().size(); i++)
 			{
-				sprintf(token, "  %s", current_selected_output->Get_pure_phases()[i].first.c_str());
+				snprintf(token, sizeof(token), "  %s", current_selected_output->Get_pure_phases()[i].first.c_str());
 				fs << token;
 			}
-			sprintf(token, "\n");
+			snprintf(token, sizeof(token), "\n");
 			fs << token;
 		}
 		if (current_selected_output->Get_si().size() > 0)
 		{
-			sprintf(token, "\t-si ");
+			snprintf(token, sizeof(token), "\t-si ");
 			fs << token;
 			for (size_t i = 0; i < current_selected_output->Get_si().size(); i++)
 			{
-				sprintf(token, "  %s", current_selected_output->Get_si()[i].first.c_str());
+				snprintf(token, sizeof(token), "  %s", current_selected_output->Get_si()[i].first.c_str());
 				fs << token;
 			}
-			sprintf(token, "\n");
+			snprintf(token, sizeof(token), "\n");
 			fs << token;
 		}
 		if (current_selected_output->Get_gases().size() > 0)
 		{
-			sprintf(token, "\t-gas ");
+			snprintf(token, sizeof(token), "\t-gas ");
 			fs << token;
 			for (size_t i = 0; i < current_selected_output->Get_gases().size(); i++)
 			{
-				sprintf(token, "  %s", current_selected_output->Get_gases()[i].first.c_str());
+				snprintf(token, sizeof(token), "  %s", current_selected_output->Get_gases()[i].first.c_str());
 				fs << token;
 			}
-			sprintf(token, "\n");
+			snprintf(token, sizeof(token), "\n");
 			fs << token;
 		}
 		if (current_selected_output->Get_s_s().size() > 0)
 		{
-			sprintf(token, "\t-solid_solutions ");
+			snprintf(token, sizeof(token), "\t-solid_solutions ");
 			fs << token;
 			for (size_t i = 0; i < current_selected_output->Get_s_s().size(); i++)
 			{
-				sprintf(token, "  %s", current_selected_output->Get_s_s()[i].first.c_str());
+				snprintf(token, sizeof(token), "  %s", current_selected_output->Get_s_s()[i].first.c_str());
 				fs << token;
 			}
-			sprintf(token, "\n");
+			snprintf(token, sizeof(token), "\n");
 			fs << token;
 		}
 		if (current_selected_output->Get_kinetics().size() > 0)
 		{
-			sprintf(token, "\t-kin ");
+			snprintf(token, sizeof(token), "\t-kin ");
 			fs << token;
 			for (size_t i = 0; i < current_selected_output->Get_kinetics().size(); i++)
 			{
-				sprintf(token, "  %s", current_selected_output->Get_kinetics()[i].first.c_str());
+				snprintf(token, sizeof(token), "  %s", current_selected_output->Get_kinetics()[i].first.c_str());
 				fs << token;
 			}
-			sprintf(token, "\n");
+			snprintf(token, sizeof(token), "\n");
 			fs << token;
 		}
 	}
-	sprintf(token, "TRANSPORT\n");
+	snprintf(token, sizeof(token), "TRANSPORT\n");
 	fs << token;
-	sprintf(token, "\t-cells %6d\n", count_cells);
+	snprintf(token, sizeof(token), "\t-cells %6d\n", count_cells);
 	fs << token;
-	sprintf(token, "\t-shifts%6d%6d\n", count_shifts, ishift);
+	snprintf(token, sizeof(token), "\t-shifts%6d%6d\n", count_shifts, ishift);
 	fs << token;
-	sprintf(token, "\t-output_frequency %6d\n", print_modulus);
+	snprintf(token, sizeof(token), "\t-output_frequency %6d\n", print_modulus);
 	fs << token;
-	sprintf(token, "\t-selected_output_frequency %6d\n",
+	snprintf(token, sizeof(token), "\t-selected_output_frequency %6d\n",
 		punch_modulus);
 	fs << token;
-	sprintf(token, "\t-bcon  %6d%6d\n", bcon_first, bcon_last);
+	snprintf(token, sizeof(token), "\t-bcon  %6d%6d\n", bcon_first, bcon_last);
 	fs << token;
-	sprintf(token, "\t-timest %13.5e\n", (double)timest);
+	snprintf(token, sizeof(token), "\t-timest %13.5e\n", (double)timest);
 	fs << token;
 	if (!high_precision)
 	{
-		sprintf(token, "\t-diffc  %13.5e\n", (double)diffc);
+		snprintf(token, sizeof(token), "\t-diffc  %13.5e\n", (double)diffc);
 		fs << token;
 	}
 	else
 	{
-		sprintf(token, "\t-diffc  %20.12e\n", (double)diffc);
+		snprintf(token, sizeof(token), "\t-diffc  %20.12e\n", (double)diffc);
 		fs << token;
 	}
-	sprintf(token, "\t-tempr  %13.5e\n", (double)tempr);
+	snprintf(token, sizeof(token), "\t-tempr  %13.5e\n", (double)tempr);
 	fs << token;
 	if (correct_disp == TRUE)
 	{
-		sprintf(token, "\t-correct_disp %s\n", "True");
+		snprintf(token, sizeof(token), "\t-correct_disp %s\n", "True");
 		fs << token;
 	}
 	else
 	{
-		sprintf(token, "\t-correct_disp %s\n", "False");
+		snprintf(token, sizeof(token), "\t-correct_disp %s\n", "False");
 		fs << token;
 	}
-	sprintf(token, "\t-length\n");
+	snprintf(token, sizeof(token), "\t-length\n");
 	fs << token;
 	for (int i = 1; i <= count_cells; i++)
 	{
-		sprintf(token, "%12.3e", (double)cell_data[i].length);
+		snprintf(token, sizeof(token), "%12.3e", (double)cell_data[i].length);
 		fs << token;
 		if (i > 0 && (i % 8) == 0)
 		{
-			sprintf(token, "\n");
+			snprintf(token, sizeof(token), "\n");
 			fs << token;
 		}
 	}
-	sprintf(token, "\n");
+	snprintf(token, sizeof(token), "\n");
 	fs << token;
-	sprintf(token, "\t-disp\n");
+	snprintf(token, sizeof(token), "\t-disp\n");
 	fs << token;
 	for (int i = 1; i <= count_cells; i++)
 	{
 		if (!high_precision)
 		{
-			sprintf(token, "%12.3e", (double)cell_data[i].disp);
+			snprintf(token, sizeof(token), "%12.3e", (double)cell_data[i].disp);
 			fs << token;
 		}
 		else
 		{
-			sprintf(token, "%20.12e", (double)cell_data[i].disp);
+			snprintf(token, sizeof(token), "%20.12e", (double)cell_data[i].disp);
 			fs << token;
 		}
 		if (i > 0 && (i % 8) == 0)
 		{
-			sprintf(token, "\n");
+			snprintf(token, sizeof(token), "\n");
 			fs << token;
 		}
 	}
-	sprintf(token, "\n");
+	snprintf(token, sizeof(token), "\n");
 	fs << token;
-	sprintf(token, "\t-punch_cells");
+	snprintf(token, sizeof(token), "\t-punch_cells");
 	fs << token;
 	l = 0;
 	for (int i = 0; i < all_cells; i++)
 	{
 		if (cell_data[i].punch != TRUE)
 			continue;
-		sprintf(token, "  %d", i);
+		snprintf(token, sizeof(token), "  %d", i);
 		fs << token;
 		l++;
 		if ((l % 20) == 0)
 		{
-			sprintf(token, "\n");
+			snprintf(token, sizeof(token), "\n");
 			fs << token;
 		}
 	}
-	sprintf(token, "\n");
+	snprintf(token, sizeof(token), "\n");
 	fs << token;
-	sprintf(token, "\t-print_cells");
+	snprintf(token, sizeof(token), "\t-print_cells");
 	fs << token;
 	l = 0;
 	for (int i = 0; i < all_cells; i++)
 	{
 		if (cell_data[i].print != TRUE)
 			continue;
-		sprintf(token, "  %d", i);
+		snprintf(token, sizeof(token), "  %d", i);
 		fs << token;
 		l++;
 		if ((l % 20) == 0)
 		{
-			sprintf(token, "\n");
+			snprintf(token, sizeof(token), "\n");
 			fs << token;
 		}
 	}
-	sprintf(token, "\n");
+	snprintf(token, sizeof(token), "\n");
 	fs << token;
-	sprintf(token, "\t-dump            $$$.dmp\n");
+	snprintf(token, sizeof(token), "\t-dump            $$$.dmp\n");
 	fs << token;
-	sprintf(token, "\t-dump_frequency  %d\n", dump_modulus);
+	snprintf(token, sizeof(token), "\t-dump_frequency  %d\n", dump_modulus);
 	fs << token;
-	sprintf(token, "\t-dump_restart    %d\n", transport_step + 1);
+	snprintf(token, sizeof(token), "\t-dump_restart    %d\n", transport_step + 1);
 	fs << token;
 
 #if defined MULTICHART
@@ -1473,7 +1473,7 @@ dump_cpp(void)
 	chart_handler.dump(fs, 0);
 #endif
 
-	sprintf(token, "END\n");
+	snprintf(token, sizeof(token), "END\n");
 	fs << token;
 	return (OK);
 }
diff --git a/transport.cpp b/transport.cpp
index 32e0e0a8..36dda3cc 100644
--- a/transport.cpp
+++ b/transport.cpp
@@ -372,7 +372,7 @@ transport(void)
 			/* multi_D calc's are OK if all cells have the same amount of water */
 			 if (multi_Dflag == TRUE)
 			{
-				sprintf(token, "multi_D calc's and stagnant: define MIXing factors explicitly, or \n\t give in -multi_D the Dw used for calculating the mobile-immobile exchange factor.");
+				snprintf(token, sizeof(token), "multi_D calc's and stagnant: define MIXing factors explicitly, or \n\t give in -multi_D the Dw used for calculating the mobile-immobile exchange factor.");
 				warning_msg(token);
 			}
 			
@@ -497,10 +497,10 @@ transport(void)
 		* Now transport
 		*/
 		if (implicit)
-			sprintf(token, "\nCalculating implicit transport: %d (mobile) cells, %d shifts, %d mixruns, max. mixf = %g.\n\n",
+			snprintf(token, sizeof(token), "\nCalculating implicit transport: %d (mobile) cells, %d shifts, %d mixruns, max. mixf = %g.\n\n",
 				count_cells, count_shifts - transport_start + 1, nmix, max_mixf);
 		else
-			sprintf(token, "\nCalculating transport: %d (mobile) cells, %d shifts, %d mixruns...\n\n",
+			snprintf(token, sizeof(token), "\nCalculating transport: %d (mobile) cells, %d shifts, %d mixruns...\n\n",
 				count_cells, count_shifts - transport_start + 1, nmix);
 		warning_msg(token);
 		max_iter = 0;
@@ -544,14 +544,14 @@ transport(void)
 					mixrun = j;
 					if (multi_Dflag && j == floor((LDBLE)nmix / 2))
 					{
-						//sprintf(token,
+						//snprintf(token, sizeof(token),
 						//		"Transport step %3d. Multicomponent diffusion run %3d.",
 						//		transport_step, j);
 						//dup_print(token, FALSE);
 					}
 					else if (!multi_Dflag)
 					{
-						sprintf(token, "Transport step %3d. Mixrun %3d.",
+						snprintf(token, sizeof(token), "Transport step %3d. Mixrun %3d.",
 							transport_step, j);
 						dup_print(token, FALSE);
 					}
@@ -595,11 +595,11 @@ transport(void)
 							max_iter = overall_iterations;
 						cell_no = i;
 						if (multi_Dflag)
-							sprintf(token,
+							snprintf(token, sizeof(token),
 								"Transport step %3d. MCDrun %3d. Cell %3d. (Max. iter %3d)",
 								transport_step, j, i, max_iter);
 						else
-							sprintf(token,
+							snprintf(token, sizeof(token),
 								"Transport step %3d. Mixrun %3d. Cell %3d. (Max. iter %3d)",
 								transport_step, j, i, max_iter);
 						status(0, token);
@@ -665,7 +665,7 @@ transport(void)
 			*/
 			if (ishift != 0)
 			{
-				sprintf(token, "Transport step %3d.", transport_step);
+				snprintf(token, sizeof(token), "Transport step %3d.", transport_step);
 				dup_print(token, FALSE);
 				if (b_c == 1)
 					rate_sim_time_start = ((double)transport_step - 1) * 
@@ -758,11 +758,11 @@ transport(void)
 						kin_time /= 2;
 					cell_no = i;
 					if (multi_Dflag)
-						sprintf(token,
+						snprintf(token, sizeof(token),
 							"Transport step %3d. MCDrun %3d. Cell %3d. (Max. iter %3d)",
 							transport_step, 0, i, max_iter);
 					else
-						sprintf(token,
+						snprintf(token, sizeof(token),
 							"Transport step %3d. Mixrun %3d. Cell %3d. (Max. iter %3d)",
 							transport_step, 0, i, max_iter);
 					status(0, token);
@@ -807,14 +807,14 @@ transport(void)
 				mixrun = j;
 				if (multi_Dflag && j == nmix && (transport_step % print_modulus == 0))
 				{
-					sprintf(token,
+					snprintf(token, sizeof(token),
 						"Transport step %3d. Multicomponent diffusion run %3d.",
 						transport_step, j);
 					dup_print(token, FALSE);
 				}
 				else if (!multi_Dflag)
 				{
-					sprintf(token, "Transport step %3d. Mixrun %3d.",
+					snprintf(token, sizeof(token), "Transport step %3d. Mixrun %3d.",
 						transport_step, j);
 					dup_print(token, FALSE);
 				}
@@ -862,11 +862,11 @@ transport(void)
 						max_iter = overall_iterations;
 					cell_no = i;
 					if (multi_Dflag)
-						sprintf(token,
+						snprintf(token, sizeof(token),
 							"Transport step %3d. MCDrun %3d. Cell %3d. (Max. iter %3d)",
 							transport_step, j, i, max_iter);
 					else
-						sprintf(token,
+						snprintf(token, sizeof(token),
 							"Transport step %3d. Mixrun %3d. Cell %3d. (Max. iter %3d)",
 							transport_step, j, i, max_iter);
 					status(0, token);
@@ -959,14 +959,14 @@ transport(void)
 
 		if (multi_Dflag && moles_added[0].moles > 0)
 		{
-			sprintf(token,
+			snprintf(token, sizeof(token),
 				"\nFor balancing negative concentrations in MCD, added in total to the system:");
 			warning_msg(token);
 			for (i = 0; i < count_moles_added; i++)
 			{
 				if (!moles_added[i].moles)
 					break;
-				sprintf(token,
+				snprintf(token, sizeof(token),
 					"\t %.4e moles %s.",
 					(double)moles_added[i].moles, moles_added[i].name);
 				warning_msg(token);
@@ -1246,7 +1246,7 @@ init_mix(void)
 				m = (LDBLE *)free_check_null(m);
 				m1 = (LDBLE *)free_check_null(m1);
 				char token[MAX_LENGTH];
-				sprintf(token, "Calculated number of mixes %g, is beyond program limit,\nERROR: please set implicit true, or decrease time_step, or increase cell-lengths.", 2.25 * maxmix);
+				snprintf(token, sizeof(token), "Calculated number of mixes %g, is beyond program limit,\nERROR: please set implicit true, or decrease time_step, or increase cell-lengths.", 2.25 * maxmix);
 				error_msg(token, STOP);
 			}
 			if (bcon_first == 1 || bcon_last == 1)
@@ -1367,7 +1367,7 @@ init_mix(void)
 				m = (LDBLE *)free_check_null(m);
 				m1 = (LDBLE *)free_check_null(m1);
 				char token[MAX_LENGTH];
-				sprintf(token, "Calculated number of mixes %g, is beyond program limit,\nERROR: please set implicit true, or decrease time_step, or increase cell-lengths.", 1.5 * maxmix);
+				snprintf(token, sizeof(token), "Calculated number of mixes %g, is beyond program limit,\nERROR: please set implicit true, or decrease time_step, or increase cell-lengths.", 1.5 * maxmix);
 				error_msg(token, STOP);
 			}
 			l_nmix = 1 + (int) floor(1.5 * maxmix);
@@ -1950,7 +1950,7 @@ fill_spec(int l_cell_no, int ref_cell)
 				{
 					if (!warn_MCD_X)
 					{
-						sprintf(token,
+						snprintf(token, sizeof(token),
 							"MCD found more than 1 exchanger, uses X for interlayer diffusion.");
 						warning_msg(token);
 						warn_MCD_X = 1;
@@ -3593,7 +3593,7 @@ multi_D(LDBLE DDt, int mobile_cell, int stagnant)
 				}
 				if (temp < -1e-12)
 				{
-					sprintf(token,
+					snprintf(token, sizeof(token),
 						"Negative concentration in MCD: added %.4e moles %s in cell %d",
 						(double)-temp, it->first.c_str(), i);
 					warning_msg(token);
diff --git a/utilities.cpp b/utilities.cpp
index 67a030ee..d655f656 100644
--- a/utilities.cpp
+++ b/utilities.cpp
@@ -567,7 +567,7 @@ get_token(const char** eqnaddr, std::string& string, LDBLE* l_z, int* l)
 		/*
 		 *   Charge has been written, now need to check if charge has legal format
 		 */
-		if (get_charge(charge, l_z) == OK)
+		if (get_charge(charge, MAX_LENGTH, l_z) == OK)
 		{
 			string.append(charge);
 		}
@@ -1193,37 +1193,37 @@ status(int count, const char *str, bool rk_string)
 			{
 				stdstr = str;
 			}
-			sprintf(sim_str, "\rSimulation %d.", simulation);
-			sprintf(state_str, " ");
-			sprintf(spin_str, " ");
+			snprintf(sim_str, sizeof(sim_str), "\rSimulation %d.", simulation);
+			snprintf(state_str, sizeof(state_str), " ");
+			snprintf(spin_str, sizeof(spin_str), " ");
 			switch (state)
 			{
 			default:
 				break;
 			case INITIAL_SOLUTION:
-				sprintf(state_str, "Initial solution %d.", use.Get_solution_ptr()->Get_n_user());
+				snprintf(state_str, sizeof(state_str), "Initial solution %d.", use.Get_solution_ptr()->Get_n_user());
 				break;
 			case INITIAL_EXCHANGE:
-				sprintf(state_str, "Initial exchange %d.", use.Get_exchange_ptr()->Get_n_user());
+				snprintf(state_str, sizeof(state_str), "Initial exchange %d.", use.Get_exchange_ptr()->Get_n_user());
 				break;
 			case INITIAL_SURFACE:
-				sprintf(state_str, "Initial surface %d.", use.Get_surface_ptr()->Get_n_user());
+				snprintf(state_str, sizeof(state_str), "Initial surface %d.", use.Get_surface_ptr()->Get_n_user());
 				break;
 			case INVERSE:
-				sprintf(state_str, "Inverse %d. Models = %d.", use.Get_inverse_ptr()->n_user, count);
+				snprintf(state_str, sizeof(state_str), "Inverse %d. Models = %d.", use.Get_inverse_ptr()->n_user, count);
 				break;
 			case REACTION:
 				if (use.Get_kinetics_in() == TRUE)
 				{
-					sprintf(state_str, "Kinetic step %d.", reaction_step);
+					snprintf(state_str, sizeof(state_str), "Kinetic step %d.", reaction_step);
 				}
 				else
 				{
-					sprintf(state_str, "Reaction step %d.", reaction_step);
+					snprintf(state_str, sizeof(state_str), "Reaction step %d.", reaction_step);
 				}
 				break;
 			case ADVECTION:
-				sprintf(state_str, "Advection, shift %d.", advection_step);
+				snprintf(state_str, sizeof(state_str), "Advection, shift %d.", advection_step);
 				break;
 			}
 			spinner++;

From 4fbe69b0b5e2b1d809367769096a79bffd027d48 Mon Sep 17 00:00:00 2001
From: "Charlton, Scott R" <charlton@usgs.gov>
Date: Mon, 16 Jan 2023 18:17:24 -0700
Subject: [PATCH 037/384] [phreeqc3] Updated to split numdiff from memcheck
 added additional labels based on mytest/Makefile sorted lists in
 CMakeLists.txt files numdiff tests use Release builds

---
 CMakeLists.txt | 16 +++++++++++-----
 1 file changed, 11 insertions(+), 5 deletions(-)

diff --git a/CMakeLists.txt b/CMakeLists.txt
index 46fcfe2e..ef1dc5bb 100644
--- a/CMakeLists.txt
+++ b/CMakeLists.txt
@@ -275,12 +275,18 @@ add_test(NAME examples.ex22
 COMMAND $<TARGET_FILE:phreeqc> ${PROJECT_SOURCE_DIR}/examples/ex22 ex22.out ${PROJECT_SOURCE_DIR}/database/phreeqc.dat ex22.log
 )
 
-# these take more than 600 seconds
-set(SKIP
+# Note when setting labels we can't use the following:
+#   set_tests_properties(${test} PROPERTIES LABELS "pitzer")
+# since it will overwrite any existing labels already set
+
+# long_debug
+# > 600 seconds Debug
+set(LONG_DEBUG
   examples.ex21
 )
 
-# disable tests that take too long
-foreach(test ${SKIP})
-  set_tests_properties(${test} PROPERTIES DISABLED TRUE)
+# label tests that take too long
+foreach(test ${LONG_DEBUG})
+  set_property(TEST ${test} APPEND PROPERTY LABELS "long_debug")
+  set_property(TEST ${test} APPEND PROPERTY LABELS "long_memcheck")
 endforeach()

From fb59ec8b19173e55422aef14fd2488cd1aca0680 Mon Sep 17 00:00:00 2001
From: Darth Vader <darth@empire.com>
Date: Tue, 17 Jan 2023 03:32:29 +0000
Subject: [PATCH 038/384] Squashed 'phreeqcpp/' changes from feaa432..bbd2543

bbd2543 [phreeqc] fixes what iphreeqc/issue-8 broke

git-subtree-dir: phreeqcpp
git-subtree-split: bbd2543978c857c8e46ff6f553231f188c5cb32c
---
 PBasic.cpp    | 4 ++--
 basicsubs.cpp | 1 -
 2 files changed, 2 insertions(+), 3 deletions(-)

diff --git a/PBasic.cpp b/PBasic.cpp
index 7233f91c..99b4661d 100644
--- a/PBasic.cpp
+++ b/PBasic.cpp
@@ -3610,7 +3610,7 @@ factor(struct LOC_exec * LINK)
 
 		std::string std_num;
 		{
-			snprintf(token, sizeof(token), "%*.*e", length, width, nmbr);
+			snprintf(token, max_length, "%*.*e", length, width, nmbr);
 			std_num = token;
 		}
 
@@ -3653,7 +3653,7 @@ factor(struct LOC_exec * LINK)
 
 		std::string std_num;
 		{
-			snprintf(token, sizeof(token), "%*.*f", length, width, nmbr);
+			snprintf(token, max_length, "%*.*f", length, width, nmbr);
 			std_num = token;
 		}
 
diff --git a/basicsubs.cpp b/basicsubs.cpp
index 3e93470b..69eed0ed 100644
--- a/basicsubs.cpp
+++ b/basicsubs.cpp
@@ -2097,7 +2097,6 @@ match_elts_in_species(const char *name, const char *mytemplate)
 	 * write out string
 	 */
 	token[0] = '\0';
-	assert(MAX_LENGTH == sizeof(token1));
 	for (i = 0; i < count_match_tokens; i++)
 	{
 		strcat(token, match_vector[i].first.c_str());

From a4eba15e3b254fa202a7ff58f9f474b1f2dbc584 Mon Sep 17 00:00:00 2001
From: Darth Vader <darth@empire.com>
Date: Sat, 11 Feb 2023 17:25:04 +0000
Subject: [PATCH 039/384] Squashed 'phreeqcpp/' changes from bbd2543..e9db33b

e9db33b Added replacement code for snprintf for vs versions before vs2015 (#30)

git-subtree-dir: phreeqcpp
git-subtree-split: e9db33b14235f3d9018e1205ae05895dd2eb3e2e
---
 Phreeqc.h | 40 ++++++++++++++++++++++++++++++++++++++++
 1 file changed, 40 insertions(+)

diff --git a/Phreeqc.h b/Phreeqc.h
index c3f20aae..31d8c98f 100644
--- a/Phreeqc.h
+++ b/Phreeqc.h
@@ -2081,3 +2081,43 @@ char* _string_duplicate(const char* token, const char* szFileName, int nLine);
 #endif
 
 #endif //_INC_UTILITIES_NAMESPACE_H
+
+#ifndef _INC_MISSING_SNPRINTF_H
+#define _INC_MISSING_SNPRINTF_H
+
+// Section _INC_MISSING_SNPRINTF_H is based on
+// https://stackoverflow.com/questions/2915672/snprintf-and-visual-studio-2010
+
+#if defined(_MSC_VER) && (_MSC_VER < 1900)
+
+#include <stdarg.h>
+
+#define snprintf c99_snprintf
+#define vsnprintf c99_vsnprintf
+
+__inline int c99_vsnprintf(char *outBuf, size_t size, const char *format, va_list ap)
+{
+    int count = -1;
+
+    if (size != 0)
+        count = _vsnprintf_s(outBuf, size, _TRUNCATE, format, ap);
+    if (count == -1)
+        count = _vscprintf(format, ap);
+
+    return count;
+}
+
+__inline int c99_snprintf(char *outBuf, size_t size, const char *format, ...)
+{
+    int count;
+    va_list ap;
+
+    va_start(ap, format);
+    count = c99_vsnprintf(outBuf, size, format, ap);
+    va_end(ap);
+
+    return count;
+}
+#endif // defined(_MSC_VER) && (_MSC_VER < 1900)
+
+#endif //_INC_MISSING_SNPRINTF_H

From a161f1c81da294667fd96a8d775254bdb33a474c Mon Sep 17 00:00:00 2001
From: David Parkhurst <dlparkhurst@gmail.com>
Date: Thu, 16 Feb 2023 15:45:40 -0700
Subject: [PATCH 040/384] added Thermoddem database

---
 PHREEQC_ThermoddemV1.10_15Dec2020.dat | 12965 ++++++++++++++++++++++++
 1 file changed, 12965 insertions(+)
 create mode 100644 PHREEQC_ThermoddemV1.10_15Dec2020.dat

diff --git a/PHREEQC_ThermoddemV1.10_15Dec2020.dat b/PHREEQC_ThermoddemV1.10_15Dec2020.dat
new file mode 100644
index 00000000..35f3d2b8
--- /dev/null
+++ b/PHREEQC_ThermoddemV1.10_15Dec2020.dat
@@ -0,0 +1,12965 @@
+# PHREEQC database
+# Base de Donnee Thermoddem_MAJ2020
+# Version V1.10
+# BDD Date : 12/15/2020 5:30:25 AM
+# Converted on 12/15/2020 5:30:59 AM by ThermoBridge 1.0.3.4
+# Data from Thermoddem V1.10 Code version 1.07_2.06
+# Thermochemical Database
+# from the BRGM institute (french geological survey)
+# The database is regularly updated. Kindly send comments or
+# corrections to the Thermoddem team
+# https://thermoddem.brgm.fr/
+LLNL_AQUEOUS_MODEL_PARAMETERS
+ -temperatures
+         0.0000   25.0000   60.0000  100.0000
+       150.0000  200.0000  250.0000  300.0000
+#debye huckel a (adh)
+ -dh_a
+         0.4901    0.5095    0.5450    0.5986
+         0.6867    0.8046    0.9710    1.2414
+#debye huckel b (bdh)
+ -dh_b
+         0.3245    0.3284    0.3343    0.3420
+         0.3528    0.3647    0.3782    0.3950
+#bdot (bdot)
+ -bdot
+         0.0374    0.0410    0.0438    0.0460
+         0.0470    0.0470    0.0340    0.0000
+#cco2   (coefficients for the Drummond (1981) polynomial)
+ -co2_coefs
+        -1.0312              0.0012806
+          255.9                 0.4445
+	-0.00161
+
+NAMED_EXPRESSIONS
+
+#
+# formation of O2 from H2O
+# 2H2O =  O2 + 4H+ + 4e-
+#
+      Log_K_O2
+      log_k -85.991
+      delta_H  559.524  kJ/mol
+#
+      -analytic 2.1432E+2 3.00247E-2 -4.21233E+4 -7.2111E+1 9.29169E+5
+
+SOLUTION_MASTER_SPECIES
+
+#element      species       alk           gfw_formula   element_gfw
+Alkalinity    HCO3-          1            Ca0.5(CO3)0.5 50.05
+E             e-             0            0             0
+Ag            Ag+            0            Ag            107.868
+Ag(1)         Ag+            0            Ag            107.868
+Ag(2)         Ag+2           0            Ag            107.868
+Al            Al+3           0            Al            26.982
+Ar            Ar             0            Ar            39.948
+As            H2AsO4-        0            As            74.922
+As(-3)        AsH3           0            As            74.922
+As(3)         H2AsO3-        1            As            74.922
+As(5)         H2AsO4-        0            As            74.922
+Au            Au+           -1            Au            196.967
+Au(1)         Au+           -1            Au            196.967
+Au(3)         Au+3           0            Au            196.967
+B             B(OH)3         0            B             10.811
+Ba            Ba+2           0            Ba            137.34
+Be            Be+2           0            Be            9.012
+Bi            Bi+3          -2            Bi            208.98
+Br            Br-            0            Br            79.904
+Br(-1)        Br-            0            Br            79.904
+Br(-0.3)      Br3-           0            Br            79.904
+Br(1)         BrO-           1            Br            79.904
+Br(5)         BrO3-          0            Br            79.904
+Br(7)         BrO4-          0            Br            79.904
+C             HCO3-          1            C             12.011
+C(-4)         CH4            0            C             12.011
+C(2)          CO             0            C             12.011
+C(4)          HCO3-          1            C             12.011
+Ca            Ca+2           0            Ca            40.078
+Cd            Cd+2           0            Cd            112.41
+Ce            Ce+3           0            Ce            140.12
+Ce(2)         Ce+2           0            Ce            140.12
+Ce(3)         Ce+3           0            Ce            140.12
+Ce(4)         Ce+4           0            Ce            140.12
+Cl            Cl-            0            Cl            35.452
+Cl(-1)        Cl-            0            Cl            35.452
+Cl(1)         ClO-           1            Cl            35.452
+Cl(3)         ClO2-          0            Cl            35.452
+Cl(4)         ClO2           0            Cl            35.452
+Cl(5)         ClO3-          0            Cl            35.452
+Cl(7)         ClO4-          0            Cl            35.452
+Co            Co+2           0            Co            58.933
+Co(2)         Co+2           0            Co            58.933
+Cr            CrO4-2         1            Cr            51.966
+Cr(2)         Cr+2           0            Cr            51.966
+Cr(3)         Cr+3          -1            Cr            51.966
+Cr(6)         CrO4-2         1            Cr            51.966
+Cs            Cs+            0            Cs            132.905
+Cu            Cu+2           0            Cu            63.546
+Cu(1)         Cu+            0            Cu            63.546
+Cu(2)         Cu+2           0            Cu            63.546
+Dy            Dy+3           0            Dy            162.5
+Dy(2)         Dy+2           0            Dy            162.5
+Dy(3)         Dy+3           0            Dy            162.5
+Dy(4)         Dy+4           0            Dy            162.5
+Er            Er+3           0            Er            167.26
+Er(2)         Er+2           0            Er            167.26
+Er(3)         Er+3           0            Er            167.26
+Er(4)         Er+4           0            Er            167.26
+Eu            Eu+3           0            Eu            151.964
+Eu(2)         Eu+2           0            Eu            151.964
+Eu(3)         Eu+3           0            Eu            151.964
+Eu(4)         Eu+4           0            Eu            151.964
+F             F-             0            F             18.998
+Fe            Fe+2           0            Fe            55.847
+Fe(2)         Fe+2           0            Fe            55.847
+Fe(3)         Fe+3          -2            Fe            55.847
+Fr            Fr+            0            Fr            223.02
+Ga            Ga+3          -4            Ga            69.723
+Gd            Gd+3           0            Gd            157.25
+Gd(2)         Gd+2           0            Gd            157.25
+Gd(3)         Gd+3           0            Gd            157.25
+Gd(4)         Gd+4           0            Gd            157.25
+Ge            Ge(OH)4        0            Ge            72.61
+H             H+            -1            H             1.008
+H(0)          H2             0            H             1.008
+H(1)          H+            -1            H             1.008
+He            He             0            He            4.003
+Hf            Hf+4          -3            Hf            178.49
+Hg            Hg+2          -2            Hg            200.59
+Hg(0)         Hg             0            Hg            200.59
+Hg(1)         Hg2+2          0            Hg            200.59
+Hg(2)         Hg+2          -2            Hg            200.59
+Ho            Ho+3           0            Ho            164.93
+Ho(2)         Ho+2           0            Ho            164.93
+Ho(3)         Ho+3           0            Ho            164.93
+Ho(4)         Ho+4           0            Ho            164.93
+I             I-             0            I             126.904
+I(-1)         I-             0            I             126.904
+I(-0.3)       I3-            0            I             126.904
+I(1)          IO-            0            I             126.904
+I(5)          IO3-           0            I             126.904
+I(7)          IO4-           0            I             126.904
+In            In+3          -2            In            114.82
+K             K+             0            K             39.098
+Kr            Kr             0            Kr            83.8
+La            La+3           0            La            138.906
+La(2)         La+2           0            La            138.906
+La(3)         La+3           0            La            138.906
+Li            Li+            0            Li            6.941
+Lu            Lu+3           0            Lu            174.967
+Lu(3)         Lu+3           0            Lu            174.967
+Lu(4)         Lu+4           0            Lu            174.967
+Mg            Mg+2           0            Mg            24.305
+Mn            Mn+2           0            Mn            54.938
+Mn(2)         Mn+2           0            Mn            54.938
+Mn(3)         Mn+3           0            Mn            54.938
+Mn(6)         MnO4-2         0            Mn            54.938
+Mn(7)         MnO4-          0            Mn            54.938
+Mo            MoO4-2         0            Mo            95.94
+N             NH3            1            N             14.007
+N(-5)         CN-            1            N             14.007
+N(-3)         NH3            1            N             14.007
+N(0)          N2             0            N             14.007
+N(3)          NO2-           0            N             14.007
+N(5)          NO3-           0            N             14.007
+Na            Na+            0            Na            22.99
+Nb            NbO3-          1            Nb            92.906
+Nd            Nd+3           0            Nd            144.24
+Nd(2)         Nd+2           0            Nd            144.24
+Nd(3)         Nd+3           0            Nd            144.24
+Nd(4)         Nd+4           0            Nd            144.24
+Ne            Ne             0            Ne            20.18
+Ni            Ni+2           0            Ni            58.693
+O             H2O            0            O             15.999
+O(-2)         H2O            0            O             15.999
+O(0)          O2             0            O             15.999
+P             H2PO4-         0            P             30.974
+P(-3)         PH3            0            P             30.974
+P(2)          H2PO2-         0            P             30.974
+P(3)          H2PO3-         0            P             30.974
+P(5)          H2PO4-         0            P             30.974
+Pb            Pb+2           0            Pb            207.2
+Pd            Pd+2          -2            Pd            106.42
+Pm            Pm+3           0            Pm            144.913
+Pm(2)         Pm+2           0            Pm            144.913
+Pm(3)         Pm+3           0            Pm            144.913
+Pm(4)         Pm+4           0            Pm            144.913
+Pr            Pr+3           0            Pr            140.908
+Pr(2)         Pr+2           0            Pr            140.908
+Pr(3)         Pr+3           0            Pr            140.908
+Pr(4)         Pr+4           0            Pr            140.908
+Pt            Pt+2          -2            Pt            195.08
+Ra            Ra+2           0            Ra            226.025
+Rb            Rb+            0            Rb            85.468
+Re            ReO4-          0            Re            186.27
+Rh            Rh+2           0            Rh            102.906
+Rh(2)         Rh+2           0            Rh            102.906
+Rh(3)         Rh+3          -2            Rh            102.906
+Rn            Rn             0            Rn            222.018
+Ru            RuO4-2         0            Ru            101.07
+Ru(2)         Ru+2           0            Ru            101.07
+Ru(3)         Ru+3          -2            Ru            101.07
+Ru(6)         RuO4-2         0            Ru            101.07
+S             SO4-2          0            S             32.066
+S(-2)         HS-            1            S             32.066
+S(2)          S2O3-2         0            S             32.066
+S(3)          S2O4-2         0            S             32.066
+S(4)          SO3-2          1            S             32.066
+S(5)          S2O6-2         0            S             32.066
+S(6)          SO4-2          0            S             32.066
+S(7)          S2O8-2         0            S             32.066
+S(8)          HSO5-          0            S             32.066
+Sb            Sb(OH)3        0            Sb            121.76
+Sc            Sc+3           0            Sc            44.956
+Se            SeO3-2         1            Se            78.96
+Se(-2)        HSe-           0            Se            78.96
+Se(4)         SeO3-2         1            Se            78.96
+Se(6)         SeO4-2         0            Se            78.96
+Si            H4SiO4         0            Si            28.086
+Sm            Sm+3           0            Sm            150.36
+Sm(2)         Sm+2           0            Sm            150.36
+Sm(3)         Sm+3           0            Sm            150.36
+Sm(4)         Sm+4           0            Sm            150.36
+Sn            Sn+2          -2            Sn            118.71
+Sr            Sr+2           0            Sr            87.62
+Tb            Tb+3           0            Tb            158.925
+Tb(2)         Tb+2           0            Tb            158.925
+Tb(3)         Tb+3           0            Tb            158.925
+Tb(4)         Tb+4           0            Tb            158.925
+Tc            TcO4-          0            Tc            97.907
+Th            Th+4           0            Th            232.038
+Ti            Ti(OH)4        0            Ti            47.87
+Tl            Tl+           -1            Tl            204.383
+Tl(1)         Tl+           -1            Tl            204.383
+Tl(3)         Tl+3          -3            Tl            204.383
+Tm            Tm+3           0            Tm            168.934
+Tm(2)         Tm+2           0            Tm            168.934
+Tm(3)         Tm+3           0            Tm            168.934
+Tm(4)         Tm+4           0            Tm            168.934
+U             UO2+2          0            U             238.029
+U(3)          U+3            0            U             238.029
+U(4)          U+4           -4            U             238.029
+U(5)          UO2+           0            U             238.029
+U(6)          UO2+2          0            U             238.029
+V             VO+2           0            V             50.942
+V(2)          V+2            0            V             50.942
+V(3)          V+3           -2            V             50.942
+V(4)          VO+2           0            V             50.942
+V(5)          VO2+          -2            V             50.942
+W             WO4-2          0            W             183.84
+Xe            Xe             0            Xe            131.29
+Y             Y+3            0            Y             88.906
+Yb            Yb+3           0            Yb            173.04
+Yb(2)         Yb+2           0            Yb            173.04
+Yb(3)         Yb+3           0            Yb            173.04
+Yb(4)         Yb+4           0            Yb            173.04
+Zn            Zn+2           0            Zn            65.39
+Zr            ZrO+2         -1            Zr            91.224
+
+
+SOLUTION_SPECIES
+
+1.000H2O     = H2O
+     -llnl_gamma 3.4
+     log_k     0.000     
+     #References = LogK/DGf: Internal calculation; DHf/DHr: 89cox/wag; S°: 89cox/wag; V°: Default value;
+
+1.000H+     = H+
+     -llnl_gamma 9.0
+     log_k     0.000     
+
+
+1.000e-     = e-
+     -llnl_gamma 3.6
+     log_k     0.000     
+     #References = S°: 89cox/wag; V°: Default value;
+
+1.000Al+3     = Al+3
+     -llnl_gamma 9.0
+     log_k     0.000     
+     #References = LogK/DGf: 06bla/pia; DHf/DHr: 89cox/wag; S°: Internal calculation; Cp: 95pok/hel; V°: 95pok/hel;
+
+1.000Ar     = Ar
+     -llnl_gamma 3.4
+     log_k     0.000     
+     #References = LogK/DGf: 89bsho/hel, 01sch/sho; DHf/DHr: Internal calculation; S°: 89bsho/hel, 01sch/sho; Cp: 89bsho/hel, 01sch/sho; V°: 89bsho/hel, 01sch/sho;
+
+1.000B(OH)3     = B(OH)3
+     -llnl_gamma 3.4
+     log_k     0.000     
+     #References = LogK/DGf: 95pok/sch; DHf/DHr: Internal calculation; S°: 95pok/sch; Cp: 95pok/sch; V°: 95pok/sch;
+
+1.000Ba+2     = Ba+2
+     -llnl_gamma 5.0
+     log_k     0.000     
+     #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas;
+
+1.000Be+2     = Be+2
+     -llnl_gamma 8.0
+     log_k     0.000     
+     #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas;
+
+1.000Bi+3     = Bi+3
+     -llnl_gamma 8.2
+     log_k     0.000     
+     #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas;
+
+1.000Ca+2     = Ca+2
+     -llnl_gamma 6.0
+     log_k     0.000     
+     #References = LogK/DGf: Internal calculation; DHf/DHr: 89cox/wag; S°: 89cox/wag; Cp: 97asho/sas; V°: 97asho/sas;
+
+1.000Cd+2     = Cd+2
+     -llnl_gamma 5.0
+     log_k     0.000     
+     #References = LogK/DGf: Internal calculation; DHf/DHr: 89cox/wag; S°: 89cox/wag; Cp: 97asho/sas; V°: 97asho/sas;
+
+1.000Cs+     = Cs+
+     -llnl_gamma 2.5
+     log_k     0.000     
+     #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas;
+
+1.000F-     = F-
+     -llnl_gamma 3.5
+     log_k     0.000     
+     #References = LogK/DGf: Internal calculation; DHf/DHr: 89cox/wag; S°: 89cox/wag; Cp: 97asho/sas; V°: 97asho/sas;
+
+1.000Fr+     = Fr+
+     -llnl_gamma 4.1
+     log_k     0.000     
+     #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas;
+
+1.000Ga+3     = Ga+3
+     -llnl_gamma 4.5
+     log_k     0.000     
+     #References = LogK/DGf: 97ben/dia; DHf/DHr: Internal calculation; S°: 97ben/dia; Cp: 97ben/dia; V°: 97ben/dia;
+
+1.000Ge(OH)4     = Ge(OH)4
+     -llnl_gamma 3.4
+     log_k     0.000     
+     #References = LogK/DGf: 05pok/rou; DHf/DHr: Internal calculation; S°: 05pok/rou; Cp: 05pok/rou; V°: 05pok/rou;
+
+1.000H4SiO4     = H4SiO4
+     -llnl_gamma 3.4
+     log_k     0.000     
+     #References = LogK/DGf: 01ste; DHf/DHr: Internal calculation; S°: 01ste; Cp: 01ste; V°: 01ste;
+
+1.000He     = He
+     -llnl_gamma 3.4
+     log_k     0.000     
+     #References = LogK/DGf: 89bsho/hel, 01sch/sho; DHf/DHr: Internal calculation; S°: 89bsho/hel, 01sch/sho; Cp: 89bsho/hel, 01sch/sho; V°: 89bsho/hel, 01sch/sho;
+
+1.000Hf+4     = Hf+4
+     -llnl_gamma 11.6
+     log_k     0.000     
+     #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas;
+
+1.000In+3     = In+3
+     -llnl_gamma 9.0
+     log_k     0.000     
+     #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas;
+
+1.000K+     = K+
+     -llnl_gamma 3.0
+     log_k     0.000     
+     #References = LogK/DGf: Internal calculation; DHf/DHr: 89cox/wag; S°: 89cox/wag; Cp: 97asho/sas; V°: 97asho/sas;
+
+1.000Kr     = Kr
+     -llnl_gamma 3.4
+     log_k     0.000     
+     #References = LogK/DGf: 89bsho/hel, 01sch/sho; DHf/DHr: Internal calculation; S°: 89bsho/hel, 01sch/sho; Cp: 89bsho/hel, 01sch/sho; V°: 89bsho/hel, 01sch/sho;
+
+1.000Li+     = Li+
+     -llnl_gamma 6.0
+     log_k     0.000     
+     #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas;
+
+1.000Mg+2     = Mg+2
+     -llnl_gamma 6.5
+     log_k     0.000     
+     #References = LogK/DGf: Internal calculation; DHf/DHr: 89cox/wag; S°: 89cox/wag; Cp: 97asho/sas; V°: 97asho/sas;
+
+1.000MoO4-2     = MoO4-2
+     -llnl_gamma 4.5
+     log_k     0.000     
+     #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas;
+
+1.000Na+     = Na+
+     -llnl_gamma 4.2
+     log_k     0.000     
+     #References = LogK/DGf: Internal calculation; DHf/DHr: 89cox/wag; S°: 89cox/wag; Cp: 97asho/sas; V°: 97asho/sas;
+
+1.000NbO3-     = NbO3-
+     -llnl_gamma 3.6
+     log_k     0.000     
+     #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas;
+
+1.000Ne     = Ne
+     -llnl_gamma 3.4
+     log_k     0.000     
+     #References = LogK/DGf: 89bsho/hel, 01sch/sho; DHf/DHr: Internal calculation; S°: 89bsho/hel, 01sch/sho; Cp: 89bsho/hel, 01sch/sho; V°: 89bsho/hel, 01sch/sho;
+
+1.000Ni+2     = Ni+2
+     -llnl_gamma 6.0
+     log_k     0.000     
+     #References = LogK/DGf: Internal calculation; DHf/DHr: 10pal/gam; S°: 10pal/gam; Cp: 97asho/sas; V°: 97asho/sas;
+
+1.000Pb+2     = Pb+2
+     -llnl_gamma 4.5
+     log_k     0.000     
+     #References = LogK/DGf: Internal calculation; DHf/DHr: 89cox/wag; S°: 89cox/wag; Cp: 97asho/sas; V°: 97asho/sas;
+
+1.000Pd+2     = Pd+2
+     -llnl_gamma 5.7
+     log_k     0.000     
+     #References = LogK/DGf: 98sas/sho; DHf/DHr: Internal calculation; S°: 98sas/sho; Cp: 98sas/sho; V°: 98sas/sho;
+
+1.000Pt+2     = Pt+2
+     -llnl_gamma 5.7
+     log_k     0.000     
+     #References = LogK/DGf: 98sas/sho; DHf/DHr: Internal calculation; S°: 98sas/sho; Cp: 98sas/sho; V°: 98sas/sho;
+
+1.000Ra+2     = Ra+2
+     -llnl_gamma 5.0
+     log_k     0.000     
+     #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas;
+
+1.000Rb+     = Rb+
+     -llnl_gamma 2.5
+     log_k     0.000     
+     #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas;
+
+1.000ReO4-     = ReO4-
+     -llnl_gamma 3.6
+     log_k     0.000     
+     #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas;
+
+1.000Rn     = Rn
+     -llnl_gamma 3.4
+     log_k     0.000     
+     #References = LogK/DGf: 89bsho/hel, 01sch/sho; DHf/DHr: Internal calculation; S°: 89bsho/hel, 01sch/sho; Cp: 89bsho/hel, 01sch/sho; V°: 89bsho/hel, 01sch/sho;
+
+1.000Sb(OH)3     = Sb(OH)3
+     -llnl_gamma 3.4
+     log_k     0.000     
+     #References = LogK/DGf: 03zot/shi; DHf/DHr: Internal calculation; S°: 03zot/shi; Cp: 03zot/shi; V°: 03zot/shi;
+
+1.000Sc+3     = Sc+3
+     -llnl_gamma 9.0
+     log_k     0.000     
+     #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas;
+
+1.000Sn+2     = Sn+2
+     -llnl_gamma 6.0
+     log_k     0.000     
+     #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas;
+
+1.000Sr+2     = Sr+2
+     -llnl_gamma 5.0
+     log_k     0.000     
+     #References = LogK/DGf: Internal calculation; DHf/DHr: 97asho/sas; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas;
+
+1.000TcO4-     = TcO4-
+     -llnl_gamma 3.6
+     log_k     0.000     
+     #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas;
+
+1.000Th+4     = Th+4
+     -llnl_gamma 11.0
+     log_k     0.000     
+     #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas;
+
+1.000Ti(OH)4     = Ti(OH)4
+     -llnl_gamma 3.4
+     log_k     0.000     
+     #References = LogK/DGf: 01ste; DHf/DHr: Internal calculation; S°: 01ste; Cp: 01ste; V°: 01ste;
+
+1.000WO4-2     = WO4-2
+     -llnl_gamma 5.0
+     log_k     0.000     
+     #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas;
+
+1.000Xe     = Xe
+     -llnl_gamma 3.4
+     log_k     0.000     
+     #References = LogK/DGf: 89bsho/hel, 01sch/sho; DHf/DHr: Internal calculation; S°: 89bsho/hel, 01sch/sho; Cp: 89bsho/hel, 01sch/sho; V°: 89bsho/hel, 01sch/sho;
+
+1.000Y+3     = Y+3
+     -llnl_gamma 9.0
+     log_k     0.000     
+     #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas;
+
+1.000Zn+2     = Zn+2
+     -llnl_gamma 6.0
+     log_k     0.000     
+     #References = LogK/DGf: Internal calculation; DHf/DHr: 97asho/sas; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas;
+
+1.000ZrO+2     = ZrO+2
+     -llnl_gamma 5.7
+     log_k     0.000     
+     #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas;
+
+1.000Ag+     = Ag+
+     -llnl_gamma 2.5
+     log_k     0.000     
+     #References = LogK/DGf: 01aki/zot; DHf/DHr: Internal calculation; S°: 01aki/zot; Cp: 01aki/zot; V°: 01aki/zot;
+
+1.000Au+     = Au+
+     -llnl_gamma 4.1
+     log_k     0.000     
+     #References = LogK/DGf: 01aki/zot; DHf/DHr: Internal calculation; S°: 01aki/zot; Cp: 01aki/zot; V°: 01aki/zot;
+
+1.000Br-     = Br-
+     -llnl_gamma 3.0
+     log_k     0.000     
+     #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas;
+
+1.000Ce+3     = Ce+3
+     -llnl_gamma 9.0
+     log_k     0.000     
+     #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas;
+
+1.000Cl-     = Cl-
+     -llnl_gamma 3.0
+     log_k     0.000     
+     #References = LogK/DGf: Internal calculation; DHf/DHr: 89cox/wag; S°: 89cox/wag; Cp: 97asho/sas; V°: 97asho/sas;
+
+1.000Co+2     = Co+2
+     -llnl_gamma 6.0
+     log_k     0.000     
+     #References = LogK/DGf: Internal calculation; DHf/DHr: 98ply/zha; S°: 98ply/zha; Cp: 97asho/sas; V°: 97asho/sas;
+
+1.000CrO4-2     = CrO4-2
+     -llnl_gamma 4.0
+     log_k     0.000     
+     #References = LogK/DGf: Internal calculation; DHf/DHr: 04chi; S°: 04chi; Cp: 97asho/sas; V°: 97asho/sas;
+
+1.000Cu+2     = Cu+2
+     -llnl_gamma 6.0
+     log_k     0.000     
+     #References = LogK/DGf: 89cox/wag; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas;
+
+1.000Dy+3     = Dy+3
+     -llnl_gamma 8.2
+     log_k     0.000     
+     #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas;
+
+1.000Er+3     = Er+3
+     -llnl_gamma 8.2
+     log_k     0.000     
+     #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas;
+
+1.000Eu+3     = Eu+3
+     -llnl_gamma 8.2
+     log_k     0.000     
+     #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas;
+
+1.000Fe+2     = Fe+2
+     -llnl_gamma 6.0
+     log_k     0.000     
+     #References = LogK/DGf: 95par/kho; DHf/DHr: 95par/kho; S°: Internal calculation; Cp: 88sho/hel,85hel,89bsho/hel,97asho/sas; V°: 88sho/hel,85hel,89bsho/hel,97asho/sas;
+
+1.000Gd+3     = Gd+3
+     -llnl_gamma 4.5
+     log_k     0.000     
+     #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas;
+
+1.000H2AsO4-     = H2AsO4-
+     -llnl_gamma 3.6
+     log_k     0.000     
+     #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas;
+
+1.000H2PO4-     = H2PO4-
+     -llnl_gamma 4.2
+     log_k     0.000     
+     #References = LogK/DGf: Internal calculation; DHf/DHr: 89cox/wag; S°: 89cox/wag; Cp: 97asho/sas; V°: 97asho/sas;
+
+1.000HCO3-     = HCO3-
+     -llnl_gamma 4.2
+     log_k     0.000     
+     #References = LogK/DGf: Internal calculation; DHf/DHr: 89cox/wag; S°: 89cox/wag; Cp: 97asho/sas; V°: 97asho/sas;
+
+1.000Hg+2     = Hg+2
+     -llnl_gamma 5.0
+     log_k     0.000     
+     #References = LogK/DGf: Internal calculation; DHf/DHr: 89cox/wag; S°: 89cox/wag; Cp: 88sho/hel; V°: 88sho/hel;
+
+1.000Ho+3     = Ho+3
+     -llnl_gamma 8.2
+     log_k     0.000     
+     #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas;
+
+1.000I-     = I-
+     -llnl_gamma 3.0
+     log_k     0.000     
+     #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas;
+
+1.000La+3     = La+3
+     -llnl_gamma 9.0
+     log_k     0.000     
+     #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas;
+
+1.000Lu+3     = Lu+3
+     -llnl_gamma 8.2
+     log_k     0.000     
+     #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas;
+
+1.000Mn+2     = Mn+2
+     -llnl_gamma 6.0
+     log_k     0.000     
+     #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas;
+
+1.000Nd+3     = Nd+3
+     -llnl_gamma 9.0
+     log_k     0.000     
+     #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas;
+
+1.000NH3     = NH3
+     -llnl_gamma 3.4
+     log_k     0.000     
+     #References = LogK/DGf: 89bsho/hel, 01sch/sho; DHf/DHr: Internal calculation; S°: 89bsho/hel, 01sch/sho; Cp: 89bsho/hel, 01sch/sho; V°: 89bsho/hel, 01sch/sho;
+
+1.000Pm+3     = Pm+3
+     -llnl_gamma 8.2
+     log_k     0.000     
+     #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas;
+
+1.000Pr+3     = Pr+3
+     -llnl_gamma 9.0
+     log_k     0.000     
+     #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas;
+
+1.000Rh+2     = Rh+2
+     -llnl_gamma 5.7
+     log_k     0.000     
+     #References = LogK/DGf: 98sas/sho; DHf/DHr: Internal calculation; S°: 98sas/sho; Cp: 98sas/sho; V°: 98sas/sho;
+
+1.000RuO4-2     = RuO4-2
+     -llnl_gamma 4.7
+     log_k     0.000     
+     #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas;
+
+1.000SeO3-2     = SeO3-2
+     -llnl_gamma 4.7
+     log_k     0.000     
+     #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas;
+
+1.000Sm+3     = Sm+3
+     -llnl_gamma 9.0
+     log_k     0.000     
+     #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas;
+
+1.000SO4-2     = SO4-2
+     -llnl_gamma 4.0
+     log_k     0.000     
+     #References = LogK/DGf: Internal calculation; DHf/DHr: 89cox/wag; S°: 89cox/wag; Cp: 97asho/sas; V°: 97asho/sas;
+
+1.000Tb+3     = Tb+3
+     -llnl_gamma 8.2
+     log_k     0.000     
+     #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas;
+
+1.000Tl+     = Tl+
+     -llnl_gamma 2.5
+     log_k     0.000     
+     #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas;
+
+1.000Tm+3     = Tm+3
+     -llnl_gamma 8.2
+     log_k     0.000     
+     #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas;
+
+1.000UO2+2     = UO2+2
+     -llnl_gamma 5.7
+     log_k     0.000     
+     #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas;
+
+1.000VO+2     = VO+2
+     -llnl_gamma 5.7
+     log_k     0.000     
+     #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas;
+
+1.000Yb+3     = Yb+3
+     -llnl_gamma 9.0
+     log_k     0.000     
+     #References = LogK/DGf: 00deb/cas; DHf/DHr: Internal calculation; S°: 00deb/cas; Cp: 97asho/sas; V°: 97asho/sas;
+
+
+0.250O2 + 1.000Ag+ + 1.000H+  = Ag+2 + 0.500H2O
+     -llnl_gamma 5.7
+     log_k   -12.127     
+     delta_h  23.455     #kJ/mol        #88sho/hel
+     -analytic -2.0657583E+2  -3.7349701E-2  9.0186154E+3  7.3591766E+1  -6.0111045E+5
+     #References = LogK/DGf: 88sho/hel; DHf/DHr: Internal calculation; S°: 88sho/hel; Cp: 88sho/hel; V°: 88sho/hel;
+
+1.000H2AsO4- + 1.000H+  = AsH3 + 2.000O2
+     -llnl_gamma 3.4
+     log_k  -155.191     
+     delta_h  953.551    #kJ/mol        #Internal calculation
+     -analytic 1.0159192E+3  1.6805906E-1  -1.0965043E+5  -3.6367028E+2  4.1273516E+6
+     #References = LogK/DGf: 92wol; DHf/DHr: Internal calculation; S°: 01sch/sho; Cp: 01sch/sho; V°: 01sch/sho;
+
+0.500O2 + 1.000Au+ + 2.000H+  = Au+3 + 1.000H2O
+     -llnl_gamma 8.2
+     log_k    -4.356     
+     delta_h  -59.461    #kJ/mol        #97asho/sas
+     -analytic -4.7983001E+2  -7.7833649E-2  2.7682E+4  1.7039826E+2  -1.4050021E+6
+     #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas;
+
+0.500O2 + 3.000Br- + 2.000H+  = Br3- + 1.000H2O
+     -llnl_gamma 3.6
+     log_k     7.064     
+     delta_h  -45.557    #kJ/mol        #88sho/hel
+     -analytic 1.3619685E+3  2.2240213E-1  -7.2926898E+4  -4.9636214E+2  4.5868973E+6
+     #References = LogK/DGf: 88sho/hel; DHf/DHr: Internal calculation; S°: 88sho/hel; Cp: 88sho/hel; V°: 88sho/hel;
+
+0.500O2 + 1.000Br-  = BrO-
+     -llnl_gamma 3.6
+     log_k   -10.916     
+     delta_h  33.468     #kJ/mol        #97asho/sas
+     -analytic -1.2104624E+2  -1.7516524E-2  5.9243731E+3  4.1227804E+1  -5.807676E+5
+     #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas;
+
+1.500O2 + 1.000Br-  = BrO3-
+     -llnl_gamma 3.5
+     log_k   -17.143     
+     delta_h  72.640     #kJ/mol        #97asho/sas
+     -analytic -1.8193484E+2  -2.9510238E-2  9.4046739E+3  6.2639673E+1  -1.1512341E+6
+     #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas;
+
+2.000O2 + 1.000Br-  = BrO4-
+     -llnl_gamma 3.6
+     log_k   -33.102     
+     delta_h  158.659    #kJ/mol        #97asho/sas
+     -analytic -1.9678304E+2  -3.3029409E-2  6.1026016E+3  6.7668921E+1  -1.2784481E+6
+     #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas;
+
+1.000Ce+3 + 0.500H2O  = Ce+2 + 0.250O2 + 1.000H+
+     -llnl_gamma 5.7
+     log_k   -85.049     
+     delta_h  546.025    #kJ/mol        #97asho/sas
+     -analytic 2.9075419E+2  4.7815997E-2  -4.4743395E+4  -1.0192219E+2  1.0854253E+6
+     #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas;
+
+0.250O2 + 1.000Ce+3 + 1.000H+  = Ce+4 + 0.500H2O
+     -llnl_gamma 11.0
+     log_k    -8.042     
+     delta_h  -15.531    #kJ/mol        #97asho/sas
+     -analytic -1.0233128E+2  -1.8184502E-2  2.4367778E+3  3.602259E+1  2.1354773E+5
+     #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas;
+
+1.000HCO3- + 1.000H+ + 1.000H2O  = CH4 + 2.000O2
+     -llnl_gamma 3.4
+     log_k  -144.119     
+     delta_h  863.586    #kJ/mol        #01sch/sho
+     -analytic 1.1299846E+3  1.8230999E-1  -1.1241163E+5  -4.0551385E+2  4.6214962E+6
+     #References = LogK/DGf: 01sch/sho; DHf/DHr: Internal calculation; S°: 01sch/sho; Cp: 01sch/sho; V°: 01sch/sho;
+
+0.500O2 + 1.000Cl-  = ClO-
+     -llnl_gamma 3.6
+     log_k   -15.088     
+     delta_h  65.482     #kJ/mol        #97asho/sas
+     -analytic -1.2718166E+2  -1.754872E-2  4.9174081E+3  4.3632661E+1  -6.3414497E+5
+     #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas;
+
+1.250O2 + 1.000Cl- + 1.000H+  = ClO2 + 0.500H2O
+     -llnl_gamma 3.4
+     log_k   -19.629     
+     delta_h  114.140    #kJ/mol        #01sch/sho
+     -analytic 1.7204718E+2  4.2430351E-2  -9.6430135E+3  -6.8520713E+1  -2.163155E+5
+     #References = LogK/DGf: 01sch/sho; DHf/DHr: Internal calculation; S°: 01sch/sho; Cp: 01sch/sho; V°: 01sch/sho;
+
+1.000O2 + 1.000Cl-  = ClO2-
+     -llnl_gamma 4.2
+     log_k   -23.094     
+     delta_h  112.653    #kJ/mol        #97asho/sas
+     -analytic -1.6180729E+2  -2.4105415E-2  5.185463E+3  5.5981341E+1  -8.9021873E+5
+     #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas;
+
+1.500O2 + 1.000Cl-  = ClO3-
+     -llnl_gamma 3.5
+     log_k   -17.247     
+     delta_h  81.246     #kJ/mol        #97asho/sas
+     -analytic -1.7354206E+2  -2.7187912E-2  8.4148495E+3  5.9993555E+1  -1.090937E+6
+     #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas;
+
+2.000O2 + 1.000Cl-  = ClO4-
+     -llnl_gamma 3.5
+     log_k   -15.695     
+     delta_h  62.602     #kJ/mol        #89cox/wag
+     -analytic -2.6466887E+2  -4.0304843E-2  1.5479657E+4  9.1600227E+1  -1.5633429E+6
+     #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 89cox/wag; Cp: 97asho/sas; V°: 97asho/sas;
+
+1.000HCO3- + 1.000NH3  = CN- + 0.500O2 + 2.000H2O
+     -llnl_gamma 3.0
+     log_k   -56.046     
+     delta_h  344.462    #kJ/mol        #97asho/sas
+     -analytic 1.1852296E+2  1.7256275E-2  -2.6323686E+4  -4.0118961E+1  6.9760155E+5
+     #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas;
+
+1.000HCO3- + 1.000H+  = CO + 0.500O2 + 1.000H2O
+     -llnl_gamma 3.4
+     log_k   -41.717     
+     delta_h  277.073    #kJ/mol        #93sho/mck, 01sch/sho
+     -analytic 8.5353613E+2  1.3933213E-1  -6.4626271E+4  -3.0647727E+2  3.4064568E+6
+     #References = LogK/DGf: Internal calculation; DHf/DHr: 93sho/mck, 01sch/sho; S°: 82wag/eva; Cp: 93sho/mck, 01sch/sho; V°: 93sho/mck, 01sch/sho;
+
+1.000CrO4-2 + 4.000H+  = Cr+2 + 1.000O2 + 2.000H2O
+     -llnl_gamma 5.7
+     log_k   -18.750     
+     delta_h  137.506    #kJ/mol        #04chi
+     -analytic 1.1149548E+3  1.8590414E-1  -7.1904098E+4  -4.0280473E+2  4.3335266E+6
+     #References = LogK/DGf: Internal calculation; DHf/DHr: 04chi; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas;
+
+1.000CrO4-2 + 5.000H+  = Cr+3 + 0.750O2 + 2.500H2O
+     -llnl_gamma 9.0
+     log_k     9.128     
+     delta_h  -85.176    #kJ/mol        #04chi
+     -analytic 8.890801E+2  1.4807745E-1  -4.8673588E+4  -3.239627E+2  3.6246194E+6
+     #References = LogK/DGf: Internal calculation; DHf/DHr: 04chi; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas;
+
+1.000Cu+2 + 0.500H2O  = Cu+ + 0.250O2 + 1.000H+
+     -llnl_gamma 4.1
+     log_k   -18.665     
+     delta_h  145.276    #kJ/mol        #Internal calculation
+     -analytic 2.6404224E+2  4.2104999E-2  -2.1941255E+4  -9.3632203E+1  8.9047513E+5
+     #References = LogK/DGf: 95bev/pui; DHf/DHr: Internal calculation; S°: 00pui; Cp: 97asho/sas; V°: 97asho/sas;
+
+1.000Dy+3 + 0.500H2O  = Dy+2 + 0.250O2 + 1.000H+
+     -llnl_gamma 5.7
+     log_k   -62.473     
+     delta_h  418.654    #kJ/mol        #97asho/sas
+     -analytic 2.5338772E+2  4.1769908E-2  -3.5297323E+4  -8.8675977E+1  8.4420174E+5
+     #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas;
+
+0.250O2 + 1.000Dy+3 + 1.000H+  = Dy+4 + 0.500H2O
+     -llnl_gamma 11.6
+     log_k   -54.001     
+     delta_h  249.675    #kJ/mol        #97asho/sas
+     -analytic -1.3014124E+2  -2.2813493E-2  -9.0016229E+3  4.5808809E+1  -1.933883E+4
+     #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas;
+
+1.000Er+3 + 0.500H2O  = Er+2 + 0.250O2 + 1.000H+
+     -llnl_gamma 5.7
+     log_k   -71.562     
+     delta_h  472.033    #kJ/mol        #97asho/sas
+     -analytic 2.6052089E+2  4.2799355E-2  -3.862162E+4  -9.1065942E+1  8.9169235E+5
+     #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas;
+
+0.250O2 + 1.000Er+3 + 1.000H+  = Er+4 + 0.500H2O
+     -llnl_gamma 11.6
+     log_k   -75.112     
+     delta_h  373.168    #kJ/mol        #97asho/sas
+     -analytic -1.2530275E+2  -2.2044431E-2  -1.5788749E+4  4.4287713E+1  1.1753294E+4
+     #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas;
+
+1.000Eu+3 + 0.500H2O  = Eu+2 + 0.250O2 + 1.000H+
+     -llnl_gamma 5.7
+     log_k   -27.435     
+     delta_h  217.412    #kJ/mol        #97asho/sas
+     -analytic 2.6616359E+2  4.3567406E-2  -2.5786489E+4  -9.3179264E+1  9.3036057E+5
+     #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas;
+
+0.250O2 + 1.000Eu+3 + 1.000H+  = Eu+4 + 0.500H2O
+     -llnl_gamma 11.6
+     log_k   -82.808     
+     delta_h  412.235    #kJ/mol        #97asho/sas
+     -analytic -1.2383718E+2  -2.1933829E-2  -1.8160786E+4  4.3614331E+1  4.9714097E+4
+     #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas;
+
+0.250O2 + 1.000Fe+2 + 1.000H+  = Fe+3 + 0.500H2O
+     -llnl_gamma 9.0
+     log_k     8.490     
+     delta_h  -98.882    #kJ/mol        #95par/kho
+     -analytic -2.1237347E+2  -3.5300742E-2  1.6059769E+4  7.4699184E+1  -6.5023697E+5
+     #References = LogK/DGf: 95par/kho; DHf/DHr: 95par/kho; S°: Internal calculation; Cp: 88sho/hel,89bsho/hel,97asho/sas; V°: 88sho/hel,89bsho/hel,97asho/sas;
+
+1.000Gd+3 + 0.500H2O  = Gd+2 + 0.250O2 + 1.000H+
+     -llnl_gamma 5.7
+     log_k   -86.376     
+     delta_h  544.603    #kJ/mol        #97asho/sas
+     -analytic 2.6214444E+2  4.3067982E-2  -4.2833109E+4  -9.2162612E+1  9.2020863E+5
+     #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas;
+
+0.250O2 + 1.000Gd+3 + 1.000H+  = Gd+4 + 0.500H2O
+     -llnl_gamma 11.6
+     log_k  -104.366     
+     delta_h  523.048    #kJ/mol        #97asho/sas
+     -analytic -1.2786149E+2  -2.2564553E-2  -2.3882817E+4  4.4446215E+1  3.0823378E+4
+     #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas;
+
+1.000H2O  = H2 + 0.500O2
+     -CO2_llnl_gamma
+     log_k   -46.072     
+     delta_h  275.563    #kJ/mol        #82wag/eva
+     -analytic 1.9265056E+2  3.3721081E-2  -2.6491918E+4  -6.8822847E+1  9.2233489E+5
+     #References = LogK/DGf: 82wag/eva; DHf/DHr: Internal calculation; S°: 82wag/eva; Cp: 89bsho/hel, 01sch/sho; V°: 89bsho/hel, 01sch/sho;
+
+1.000H2AsO4-  = H2AsO3- + 0.500O2
+     -llnl_gamma 3.6
+     log_k   -30.565     
+     delta_h  194.451    #kJ/mol        #Internal calculation
+     -analytic 2.9326858E+2  4.8837428E-2  -2.8918064E+4  -1.0408625E+2  1.4357821E+6
+     #References = LogK/DGf: 05bes/app; DHf/DHr: Internal calculation; S°: 05bes/app; Cp: 05bes/app; V°: 05bes/app;
+
+1.000H2PO4-  = H2PO2- + 1.000O2
+     -llnl_gamma 3.6
+     log_k  -112.399     
+     delta_h  676.548    #kJ/mol        #97asho/sas
+     -analytic 1.8769881E+2  3.1944112E-2  -4.739622E+4  -6.5257081E+1  9.6182174E+5
+     #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas;
+
+1.000H2PO4-  = H2PO3- + 0.500O2
+     -llnl_gamma 3.6
+     log_k   -52.346     
+     delta_h  327.001    #kJ/mol        #97asho/sas
+     -analytic 1.659843E+2  2.7516639E-2  -2.7411128E+4  -5.7969451E+1  7.8621025E+5
+     #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas;
+
+1.000Hg+2 + 1.000H2O  = Hg + 0.500O2 + 2.000H+
+     -llnl_gamma 3.4
+     log_k   -20.650     
+     delta_h  122.056    #kJ/mol        #Internal calculation
+     -analytic 5.567368E+2  8.8981012E-2  -4.1241387E+4  -1.9964099E+2  2.5251708E+6
+     #References = LogK/DGf: 05bes/app; DHf/DHr: Internal calculation; S°: 05bes/app; Cp: 05bes/app; V°: 05bes/app;
+
+2.000Hg+2 + 1.000H2O  = Hg2+2 + 0.500O2 + 2.000H+
+     -llnl_gamma 5.7
+     log_k   -12.202     
+     delta_h  106.213    #kJ/mol        #89cox/wag
+     -analytic 4.3669923E+2  6.636136E-2  -2.950441E+4  -1.5596628E+2  1.4400152E+6
+     #References = LogK/DGf: Internal calculation; DHf/DHr: 89cox/wag; S°: 89cox/wag; Cp: 97asho/sas; V°: 97asho/sas;
+
+1.000Ho+3 + 0.500H2O  = Ho+2 + 0.250O2 + 1.000H+
+     -llnl_gamma 5.7
+     log_k   -68.776     
+     delta_h  452.641    #kJ/mol        #97asho/sas
+     -analytic 2.5769347E+2  4.248515E-2  -3.7417222E+4  -9.0309823E+1  8.7355517E+5
+     #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas;
+
+0.250O2 + 1.000H+ + 1.000Ho+3  = Ho+4 + 0.500H2O
+     -llnl_gamma 11.6
+     log_k   -74.452     
+     delta_h  365.036    #kJ/mol        #97asho/sas
+     -analytic -1.276532E+2  -2.2327255E-2  -1.5242785E+4  4.4848358E+1  7.3282983E+2
+     #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas;
+
+1.000H+ + 1.000SO4-2  = HS- + 2.000O2
+     -llnl_gamma 3.5
+     log_k  -138.286     
+     delta_h  868.772    #kJ/mol        #89cox/wag
+     -analytic 1.0441949E+3  1.6867211E-1  -1.0699853E+5  -3.7241269E+2  4.2326498E+6
+     #References = LogK/DGf: 89cox/wag; DHf/DHr: Internal calculation; S°: 89cox/wag; Cp: 97asho/sas; V°: 97asho/sas;
+
+1.000H+ + 1.000SeO3-2  = HSe- + 1.500O2
+     -llnl_gamma 3.6
+     log_k   -76.843     
+     delta_h  507.180    #kJ/mol        #97asho/sas
+     -analytic 9.3740801E+2  1.5397659E-1  -8.0712835E+4  -3.3560865E+2  3.6442044E+6
+     #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas;
+
+0.500O2 + 1.000H+ + 1.000SO4-2  = HSO5-
+     -llnl_gamma 3.6
+     log_k   -17.206     
+     delta_h  139.702    #kJ/mol        #97asho/sas
+     -analytic 8.9276273E+2  1.4042283E-1  -5.7825135E+4  -3.2083246E+2  3.1992215E+6
+     #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas;
+
+0.500O2 + 2.000H+ + 3.000I-  = I3- + 1.000H2O
+     -llnl_gamma 3.6
+     log_k    24.722     
+     delta_h -160.570    #kJ/mol        #88sho/hel
+     -analytic 1.2968773E+3  2.1633197E-1  -6.2986978E+4  -4.745428E+2  4.3406424E+6
+     #References = LogK/DGf: 88sho/hel; DHf/DHr: Internal calculation; S°: 88sho/hel; Cp: 88sho/hel; V°: 88sho/hel;
+
+0.500O2 + 1.000I-  = IO-
+     -llnl_gamma 3.6
+     log_k    -0.903     
+     delta_h  -44.643    #kJ/mol        #97asho/sas
+     -analytic -1.9219512E+2  -2.7455202E-2  1.416178E+4  6.5360203E+1  -8.6678728E+5
+     #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas;
+
+1.500O2 + 1.000I-  = IO3-
+     -llnl_gamma 4.2
+     log_k    17.682     
+     delta_h -146.163    #kJ/mol        #97asho/sas
+     -analytic -2.5165335E+2  -3.9000199E-2  2.4364112E+4  8.6615705E+1  -1.3404455E+6
+     #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas;
+
+2.000O2 + 1.000I-  = IO4-
+     -llnl_gamma 3.5
+     log_k     6.964     
+     delta_h  -70.413    #kJ/mol        #97asho/sas
+     -analytic -1.9590107E+2  -3.1524372E-2  1.8212262E+4  6.6978074E+1  -1.2936854E+6
+     #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas;
+
+1.000La+3 + 0.500H2O  = La+2 + 0.250O2 + 1.000H+
+     -llnl_gamma 5.7
+     log_k   -84.756     
+     delta_h  547.220    #kJ/mol        #97asho/sas
+     -analytic 2.6287551E+2  4.2546551E-2  -4.2906034E+4  -9.1684447E+1  9.2966642E+5
+     #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas;
+
+0.250O2 + 1.000H+ + 1.000Lu+3  = Lu+4 + 0.500H2O
+     -llnl_gamma 11.6
+     log_k  -115.134     
+     delta_h  603.486    #kJ/mol        #97asho/sas
+     -analytic -1.2896046E+2  -2.2767194E-2  -2.7489803E+4  4.568381E+1  -2.0041519E+4
+     #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas;
+
+0.250O2 + 1.000H+ + 1.000Mn+2  = Mn+3 + 0.500H2O
+     -llnl_gamma 8.2
+     log_k    -4.011     
+     delta_h  -46.901    #kJ/mol        #97asho/sas
+     -analytic -2.3287768E+2  -3.8806757E-2  1.4675899E+4  8.0810977E+1  -7.7758964E+5
+     #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas;
+
+1.250O2 + 1.000Mn+2 + 1.500H2O  = MnO4- + 3.000H+
+     -llnl_gamma 3.5
+     log_k   -20.212     
+     delta_h  121.692    #kJ/mol        #97asho/sas
+     -analytic -3.2811384E+2  -5.8736046E-2  1.5072728E+4  1.1872115E+2  -1.6808293E+6
+     #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas;
+
+1.000O2 + 1.000Mn+2 + 2.000H2O  = MnO4-2 + 4.000H+
+     -llnl_gamma 4.7
+     log_k   -32.328     
+     delta_h  149.866    #kJ/mol        #97asho/sas
+     -analytic -1.1203039E+3  -1.8684747E-1  5.7477125E+4  4.0431449E+2  -4.4041732E+6
+     #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas;
+
+1.500O2 + 2.000NH3  = N2 + 3.000H2O
+     -llnl_gamma 3.4
+     log_k   116.443     
+     delta_h -686.530    #kJ/mol        #89bsho/hel, 01sch/sho
+     -analytic 7.0576158E+1  1.0950681E-3  3.0221983E+4  -2.4321491E+1  3.8731568E+5
+     #References = LogK/DGf: 89bsho/hel, 01sch/sho; DHf/DHr: Internal calculation; S°: 89bsho/hel, 01sch/sho; Cp: 89bsho/hel, 01sch/sho; V°: 89bsho/hel, 01sch/sho;
+
+1.000Nd+3 + 0.500H2O  = Nd+2 + 0.250O2 + 1.000H+
+     -llnl_gamma 5.7
+     log_k   -65.771     
+     delta_h  434.239    #kJ/mol        #97asho/sas
+     -analytic 2.696062E+2  4.4271549E-2  -3.7629698E+4  -9.4383931E+1  9.9389245E+5
+     #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas;
+
+0.250O2 + 1.000H+ + 1.000Nd+3  = Nd+4 + 0.500H2O
+     -llnl_gamma 11.6
+     log_k   -61.771     
+     delta_h  293.526    #kJ/mol        #97asho/sas
+     -analytic -1.1141075E+2  -1.9899192E-2  -1.3023676E+4  3.9410268E+1  1.5432344E+5
+     #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas;
+
+1.500O2 + 1.000NH3  = NO2- + 1.000H+ + 1.000H2O
+     -llnl_gamma 3.0
+     log_k    46.860     
+     delta_h -290.816    #kJ/mol        #97asho/sas
+     -analytic -7.8034587E+2  -1.3125158E-1  6.0315794E+4  2.8208575E+2  -3.0192075E+6
+     #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas;
+
+2.000O2 + 1.000NH3  = NO3- + 1.000H+ + 1.000H2O
+     -llnl_gamma 3.0
+     log_k    62.095     
+     delta_h -386.885    #kJ/mol        #97asho/sas
+     -analytic -8.298251E+2  -1.3990188E-1  6.8801778E+4  2.9915423E+2  -3.3217568E+6
+     #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas;
+
+2.000H2O  = O2 + 4.000e- + 4.000H+
+     -CO2_llnl_gamma
+     log_k   -85.991     
+     delta_h  559.524    #kJ/mol        #By convention
+     -analytic 2.1432049E+2  3.0024652E-2  -4.2123282E+4  -7.2110967E+1  9.2916949E+5
+     #References = LogK/DGf: Internal calculation; S°: 89bsho/hel, 01sch/sho; Cp: 89bsho/hel, 01sch/sho; V°: 89bsho/hel, 01sch/sho;
+
+1.000H+ + 1.000H2PO4-  = PH3 + 2.000O2
+     -llnl_gamma 3.4
+     log_k  -209.460     
+     delta_h 1267.173    #kJ/mol        #01sch/sho
+     -analytic 1.0769538E+3  1.7678067E-1  -1.3003273E+5  -3.8505428E+2  4.4271547E+6
+     #References = LogK/DGf: 01sch/sho; DHf/DHr: Internal calculation; S°: 01sch/sho; Cp: 01sch/sho; V°: 01sch/sho;
+
+0.500H2O + 1.000Pm+3  = Pm+2 + 0.250O2 + 1.000H+
+     -llnl_gamma 5.7
+     log_k   -69.363     
+     delta_h  453.618    #kJ/mol        #97asho/sas
+     -analytic 2.8289543E+2  4.6479471E-2  -3.9433524E+4  -9.926782E+1  1.0468456E+6
+     #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas;
+
+0.250O2 + 1.000H+ + 1.000Pm+3  = Pm+4 + 0.500H2O
+     -llnl_gamma 11.6
+     log_k   -69.248     
+     delta_h  335.579    #kJ/mol        #97asho/sas
+     -analytic -1.0627208E+2  -1.8767757E-2  -1.5494016E+4  3.7442915E+1  1.721935E+5
+     #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas;
+
+0.500H2O + 1.000Pr+3  = Pr+2 + 0.250O2 + 1.000H+
+     -llnl_gamma 5.7
+     log_k   -72.735     
+     delta_h  476.108    #kJ/mol        #97asho/sas
+     -analytic 2.8312534E+2  4.6471003E-2  -4.0327333E+4  -9.9314903E+1  1.0037468E+6
+     #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas;
+
+0.250O2 + 1.000H+ + 1.000Pr+3  = Pr+4 + 0.500H2O
+     -llnl_gamma 11.6
+     log_k   -44.399     
+     delta_h  195.239    #kJ/mol        #97asho/sas
+     -analytic -1.1184137E+2  -1.965722E-2  -7.6440681E+3  3.9434097E+1  1.2128573E+5
+     #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas;
+
+0.250O2 + 1.000H+ + 1.000Rh+2  = Rh+3 + 0.500H2O
+     -llnl_gamma 8.2
+     log_k     3.356     
+     delta_h  -71.111    #kJ/mol        #97asho/sas,98sas/sho
+     -analytic -2.3440826E+2  -3.8914188E-2  1.6283112E+4  8.2344542E+1  -8.0035213E+5
+     #References = LogK/DGf: 97asho/sas,98sas/sho; DHf/DHr: Internal calculation; S°: 97asho/sas,98sas/sho; Cp: 97asho/sas,98sas/sho; V°: 97asho/sas,98sas/sho;
+
+4.000H+ + 1.000RuO4-2  = Ru+2 + 1.000O2 + 2.000H2O
+     -llnl_gamma 5.7
+     log_k     1.395     
+     delta_h  24.827     #kJ/mol        #98sas/sho
+     -analytic 1.1196807E+3  1.8646373E-1  -6.5402676E+4  -4.0488377E+2  4.208257E+6
+     #References = LogK/DGf: 98sas/sho; DHf/DHr: Internal calculation; S°: 98sas/sho; Cp: 98sas/sho; V°: 98sas/sho;
+
+5.000H+ + 1.000RuO4-2  = Ru+3 + 0.750O2 + 2.500H2O
+     -llnl_gamma 8.2
+     log_k    18.832     
+     delta_h -127.532    #kJ/mol        #98sas/sho
+     -analytic 8.9598641E+2  1.4928792E-1  -4.5813524E+4  -3.2628208E+2  3.4987171E+6
+     #References = LogK/DGf: 98sas/sho; DHf/DHr: Internal calculation; S°: 98sas/sho; Cp: 98sas/sho; V°: 98sas/sho;
+
+2.000H+ + 2.000SO4-2  = S2O3-2 + 2.000O2 + 1.000H2O
+     -llnl_gamma 4.7
+     log_k  -133.412     
+     delta_h  856.296    #kJ/mol        #04chi
+     -analytic 1.733264E+3  2.7921733E-1  -1.4472362E+5  -6.2187136E+2  6.6012742E+6
+     #References = LogK/DGf: 06bla/pia; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas;
+
+2.000H+ + 2.000SO4-2  = S2O4-2 + 1.500O2 + 1.000H2O
+     -llnl_gamma 5.0
+     log_k  -118.280     
+     delta_h  761.149    #kJ/mol        #04chi
+     -analytic 1.6894585E+3  2.7120058E-1  -1.3662141E+5  -6.0678585E+2  6.3189982E+6
+     #References = LogK/DGf: 06bla/pia; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas;
+
+2.000H+ + 2.000SO4-2  = S2O6-2 + 0.500O2 + 1.000H2O
+     -llnl_gamma 4.7
+     log_k   -50.822     
+     delta_h  353.589    #kJ/mol        #97asho/sas
+     -analytic 1.5608113E+3  2.4832074E-1  -1.0652801E+5  -5.6213548E+2  5.5642127E+6
+     #References = LogK/DGf: 06bla/pia; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas;
+
+0.500O2 + 2.000H+ + 2.000SO4-2  = S2O8-2 + 1.000H2O
+     -llnl_gamma 4.7
+     log_k   -22.379     
+     delta_h  194.179    #kJ/mol        #97asho/sas
+     -analytic 1.5275233E+3  2.4060196E-1  -9.4877209E+4  -5.5036229E+2  5.1929459E+6
+     #References = LogK/DGf: 06bla/pia; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas;
+
+0.500O2 + 1.000SeO3-2  = SeO4-2
+     -llnl_gamma 4.7
+     log_k    13.984     
+     delta_h  -83.838    #kJ/mol        #97asho/sas
+     -analytic -6.0078355E+1  -1.0501177E-2  8.5380155E+3  2.1213969E+1  -3.4988829E+5
+     #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas;
+
+0.500H2O + 1.000Sm+3  = Sm+2 + 0.250O2 + 1.000H+
+     -llnl_gamma 5.7
+     log_k   -47.959     
+     delta_h  326.954    #kJ/mol        #97asho/sas
+     -analytic 2.7485159E+2  4.485272E-2  -3.2509759E+4  -9.6492889E+1  1.0329494E+6
+     #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas;
+
+0.250O2 + 1.000H+ + 1.000Sm+3  = Sm+4 + 0.500H2O
+     -llnl_gamma 11.6
+     log_k   -65.876     
+     delta_h  315.460    #kJ/mol        #97asho/sas
+     -analytic -1.1123676E+2  -1.984073E-2  -1.4161055E+4  3.9233434E+1  1.5042396E+5
+     #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas;
+
+1.000SO4-2  = SO3-2 + 0.500O2
+     -llnl_gamma 4.5
+     log_k   -46.615     
+     delta_h  272.213    #kJ/mol        #04chi
+     -analytic 9.6718748E+1  1.4160691E-2  -2.0794588E+4  -3.379293E+1  5.1632043E+5
+     #References = LogK/DGf: 06bla/pia; DHf/DHr: Internal calculation; S°: 04chi; Cp: 97asho/sas; V°: 97asho/sas;
+
+0.500H2O + 1.000Tb+3  = Tb+2 + 0.250O2 + 1.000H+
+     -llnl_gamma 5.7
+     log_k   -80.211     
+     delta_h  519.284    #kJ/mol        #97asho/sas
+     -analytic 2.6941166E+2  4.4396063E-2  -4.1621672E+4  -9.4441058E+1  9.2702692E+5
+     #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas;
+
+0.250O2 + 1.000H+ + 1.000Tb+3  = Tb+4 + 0.500H2O
+     -llnl_gamma 11.6
+     log_k   -30.765     
+     delta_h  115.296    #kJ/mol        #97asho/sas
+     -analytic -1.2122705E+2  -2.1217186E-2  -2.6720181E+3  4.2547035E+1  4.1770292E+4
+     #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas;
+
+0.500O2 + 2.000H+ + 1.000Tl+  = Tl+3 + 1.000H2O
+     -llnl_gamma 8.2
+     log_k    -0.281     
+     delta_h  -88.585    #kJ/mol        #Internal calculation
+     -analytic -4.3040062E+2  -7.0560248E-2  2.5654218E+4  1.5265599E+2  -1.1222464E+6
+     #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas;
+
+0.500H2O + 1.000Tm+3  = Tm+2 + 0.250O2 + 1.000H+
+     -llnl_gamma 5.7
+     log_k   -59.834     
+     delta_h  403.343    #kJ/mol        #97asho/sas
+     -analytic 2.5313548E+2  4.188993E-2  -3.4630377E+4  -8.8536341E+1  8.6845097E+5
+     #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas;
+
+0.250O2 + 1.000H+ + 1.000Tm+3  = Tm+4 + 0.500H2O
+     -llnl_gamma 11.6
+     log_k   -73.646     
+     delta_h  363.428    #kJ/mol        #97asho/sas
+     -analytic -1.2502148E+2  -2.192915E-2  -1.5289373E+4  4.4080624E+1  1.0675332E+4
+     #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas;
+
+1.000H+ + 1.000UO2+2  = U+3 + 0.750O2 + 0.500H2O
+     -llnl_gamma 8.2
+     log_k   -65.059     
+     delta_h  377.959    #kJ/mol        #97asho/sas
+     -analytic -1.2165579E+2  -1.6192696E-2  -1.3049369E+4  4.4151415E+1  -3.6065373E+5
+     #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas;
+
+2.000H+ + 1.000UO2+2  = U+4 + 0.500O2 + 1.000H2O
+     -llnl_gamma 11.6
+     log_k   -33.959     
+     delta_h  136.009    #kJ/mol        #97asho/sas
+     -analytic -2.4123228E+2  -3.7333955E-2  2.6508413E+3  8.5983925E+1  -2.8871609E+5
+     #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas;
+
+0.500H2O + 1.000UO2+2  = UO2+ + 0.250O2 + 1.000H+
+     -llnl_gamma 4.1
+     log_k   -20.024     
+     delta_h  133.821    #kJ/mol        #97asho/sas
+     -analytic 8.7871001E+1  1.6321781E-2  -9.3669369E+3  -3.2601192E+1  -6.0038674E+4
+     #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas;
+
+1.000VO+2  = V+2 + 0.500O2
+     -llnl_gamma 5.7
+     log_k   -41.545     
+     delta_h  254.628    #kJ/mol        #97asho/sas
+     -analytic -1.8041661E+0  6.8848917E-4  -1.1973287E+4  8.7119464E-1  -1.7271618E+5
+     #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas;
+
+1.000H+ + 1.000VO+2  = V+3 + 0.250O2 + 0.500H2O
+     -llnl_gamma 8.2
+     log_k   -15.722     
+     delta_h  79.603     #kJ/mol        #97asho/sas
+     -analytic -1.8237496E+2  -2.9049355E-2  6.1110664E+3  6.5528679E+1  -6.5152594E+5
+     #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas;
+
+0.250O2 + 0.500H2O + 1.000VO+2  = VO2+ + 1.000H+
+     -llnl_gamma 4.1
+     log_k     4.581     
+     delta_h  -17.379    #kJ/mol        #97asho/sas
+     -analytic -1.2924216E+0  -1.0283206E-3  4.7835316E+3  -1.1847103E+0  -6.16289E+5
+     #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas;
+
+0.500H2O + 1.000Yb+3  = Yb+2 + 0.250O2 + 1.000H+
+     -llnl_gamma 5.7
+     log_k   -39.298     
+     delta_h  279.889    #kJ/mol        #97asho/sas
+     -analytic 2.571531E+2  4.2349491E-2  -2.8687646E+4  -9.0196375E+1  9.1791424E+5
+     #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas;
+
+0.250O2 + 1.000H+ + 1.000Yb+3  = Yb+4 + 0.500H2O
+     -llnl_gamma 11.6
+     log_k   -93.279     
+     delta_h  473.623    #kJ/mol        #97asho/sas
+     -analytic -1.2230787E+2  -2.145478E-2  -2.1306744E+4  4.3034565E+1  3.5807202E+4
+     #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas;
+
+
+2.000CH4 + 1.000H2O + 2.000Hg+2  = (CH3Hg)2OH+ + 3.000H+
+     -llnl_gamma 4.1
+     log_k     3.849     
+     delta_h  -51.052    #kJ/mol        #Internal calculation
+     -analytic 1.9165425E+2  1.7962117E-2  -1.9485039E+3  -7.3196661E+1  -4.8935722E+5
+     #References = LogK/DGf: 18bla/bur; DHf/DHr: Internal calculation; S°: 03ald/gan; V°: Default value;
+
+1.000Ag+ + 1.000HCO3-  = Ag(CO3)- + 1.000H+
+     -llnl_gamma 3.6
+     log_k    -7.625     
+     delta_h  -7.695     #kJ/mol        #97sve/sho
+     -analytic 8.4651911E+1  7.6902515E-3  -5.3377686E+3  -3.2488438E+1  3.3101911E+5
+     #References = LogK/DGf: 97sve/sho; DHf/DHr: Internal calculation; Cp: 97sve/sho; V°: 97sve/sho;
+
+1.000Ag+ + 2.000HCO3-  = Ag(CO3)2-3 + 2.000H+
+     -llnl_gamma 6.7
+     log_k   -18.473     
+     delta_h   1.186     #kJ/mol        #97sve/sho
+     -analytic -4.5906328E+2  -8.623166E-2  2.0926686E+4  1.6500764E+2  -1.0835008E+6
+     #References = LogK/DGf: 97sve/sho; DHf/DHr: Internal calculation; S°: 97sve/sho; Cp: 97sve/sho; V°: 97sve/sho;
+
+1.000Ag+ + 2.000HS-  = Ag(HS)2-
+     -llnl_gamma 4.5
+     log_k    17.586     
+     delta_h -101.091    #kJ/mol        #01aki/zot
+     -analytic 1.0878147E+3  1.6776771E-1  -5.5051572E+4  -3.9447291E+2  3.5995721E+6
+     #References = LogK/DGf: 01aki/zot; DHf/DHr: Internal calculation; S°: 01aki/zot; Cp: 01aki/zot; V°: 01aki/zot;
+
+1.000Ag+ + 2.000H2O  = Ag(OH)2- + 2.000H+
+     -llnl_gamma 3.6
+     log_k   -24.211     
+     delta_h  93.954     #kJ/mol        #01aki/zot
+     -analytic -4.135193E+2  -7.571665E-2  1.805993E+4  1.4901557E+2  -1.548508E+6
+     #References = LogK/DGf: 01aki/zot; DHf/DHr: Internal calculation; S°: 01aki/zot; Cp: 01aki/zot; V°: 01aki/zot;
+
+1.000Ag+ + 1.000Cl-  = AgCl
+     -llnl_gamma 3.4
+     log_k     3.272     
+     delta_h  -17.432    #kJ/mol        #01aki/zot
+     -analytic 7.1369211E+2  1.1107321E-1  -3.7903218E+4  -2.5933589E+2  2.2491237E+6
+     #References = LogK/DGf: 01aki/zot; DHf/DHr: Internal calculation; S°: 01aki/zot; Cp: 01aki/zot; V°: 01aki/zot;
+
+1.000Ag+ + 2.000Cl-  = AgCl2-
+     -llnl_gamma 3.6
+     log_k     5.170     
+     delta_h  -23.043    #kJ/mol        #01aki/zot, d'apres 97tag/zot
+     -analytic 1.0064096E+3  1.5935015E-1  -5.3662662E+4  -3.6576419E+2  3.2264014E+6
+     #References = LogK/DGf: 01aki/zot, d'apres 97tag/zot; DHf/DHr: Internal calculation; S°: 01aki/zot, d'apres 97tag/zot; Cp: 01aki/zot, d'apres 97tag/zot; V°: 01aki/zot, d'apres 97tag/zot;
+
+1.000Ag+ + 3.000Cl-  = AgCl3-2
+     -llnl_gamma 4.7
+     log_k     5.169     
+     delta_h  -46.497    #kJ/mol        #97sve/sho
+     -analytic 8.7083926E+2  1.3955959E-1  -4.8314056E+4  -3.1621901E+2  3.3094144E+6
+     #References = LogK/DGf: 97sve/sho; DHf/DHr: Internal calculation; S°: 97sve/sho; Cp: 97sve/sho; V°: 97sve/sho;
+
+1.000Ag+ + 4.000Cl-  = AgCl4-3
+     -llnl_gamma 6.7
+     log_k     3.855     
+     delta_h  -67.726    #kJ/mol        #97sve/sho
+     -analytic 8.4377547E+2  1.3674414E-1  -4.7783794E+4  -3.072141E+2  3.5342408E+6
+     #References = LogK/DGf: 97sve/sho; DHf/DHr: Internal calculation; S°: 97sve/sho; Cp: 97sve/sho; V°: 97sve/sho;
+
+1.000Ag+ + 1.000F-  = AgF
+     -llnl_gamma 3.4
+     log_k     0.440     
+     delta_h   0.604     #kJ/mol        #97sve/sho
+     -analytic 8.2472648E+2  1.2774281E-1  -4.5563406E+4  -2.9905362E+2  2.7055728E+6
+     #References = LogK/DGf: 97sve/sho; DHf/DHr: Internal calculation; S°: 97sve/sho; Cp: 97sve/sho; V°: 97sve/sho;
+
+1.000Ag+ + 1.000H2AsO3-  = AgH2AsO3
+     -llnl_gamma 3.4
+     log_k     1.220     
+     delta_h  -12.252    #kJ/mol        #Internal calculation
+     -analytic 5.3646422E+2  7.7632696E-2  -2.7629696E+4  -1.9492959E+2  1.4774385E+6
+     #References = LogK/DGf: 07mar/acc; DHf/DHr: Internal calculation; S°: 07mar/acc; Cp: 07mar/acc; V°: 07mar/acc;
+
+1.000Ag+ + 1.000HS-  = AgHS
+     -llnl_gamma 3.4
+     log_k    13.606     
+     delta_h  -74.337    #kJ/mol        #01aki/zot
+     -analytic 7.3849739E+2  1.1292029E-1  -3.6606291E+4  -2.6768104E+2  2.3626874E+6
+     #References = LogK/DGf: 01aki/zot; DHf/DHr: Internal calculation; S°: 01aki/zot; Cp: 01aki/zot; V°: 01aki/zot;
+
+1.000Ag+ + 1.000NO3-  = AgNO3
+     -llnl_gamma 3.4
+     log_k    -0.251     
+     delta_h  -3.135     #kJ/mol        #97sve/sho
+     -analytic 7.2342807E+2  1.0880002E-1  -4.1228371E+4  -2.6135579E+2  2.5664439E+6
+     #References = LogK/DGf: 97sve/sho; DHf/DHr: Internal calculation; S°: 97sve/sho; Cp: 97sve/sho; V°: 97sve/sho;
+
+1.000Ag+ + 1.000H2O  = AgO- + 2.000H+
+     -llnl_gamma 3.6
+     log_k   -24.007     
+     delta_h  111.633    #kJ/mol        #97asho/sas
+     -analytic -5.0250177E+2  -8.6787958E-2  2.2083116E+4  1.8205904E+2  -1.7947767E+6
+     #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas;
+
+1.000Ag+ + 1.000H2O  = AgOH + 1.000H+
+     -llnl_gamma 3.4
+     log_k   -11.899     
+     delta_h  49.628     #kJ/mol        #01aki/zot
+     -analytic 9.769342E+1  9.0769024E-3  -7.3868208E+3  -3.6006528E+1  1.3979518E+5
+     #References = LogK/DGf: 01aki/zot; DHf/DHr: Internal calculation; S°: 01aki/zot; Cp: 01aki/zot; V°: 01aki/zot;
+
+1.000Al+3 + 2.000H2O  = Al(OH)2+ + 2.000H+
+     -llnl_gamma 4.1
+     log_k   -10.592     
+     delta_h  111.289    #kJ/mol        #Internal calculation
+     -analytic 3.0242922E+2  5.4151633E-2  -2.1423313E+4  -1.0832543E+2  9.5398614E+5
+     #References = LogK/DGf: 95pok/hel; DHf/DHr: Internal calculation; S°: 01tag/sch; Cp: 95pok/hel; V°: 95pok/hel;
+
+1.000Al+3 + 1.000H2AsO4-  = AlAsO4 + 2.000H+
+     -llnl_gamma 3.4
+     log_k    -8.064     
+     delta_h  65.458     #kJ/mol        #Internal calculation
+     -analytic 8.077854E+2  1.3844116E-1  -4.1721191E+4  -2.9797478E+2  1.7892057E+6
+     #References = LogK/DGf: 07mar/acc; DHf/DHr: Internal calculation; S°: 07mar/acc; Cp: 07mar/acc; V°: 07mar/acc;
+
+1.000Al+3 + 1.000F-  = AlF+2
+     -llnl_gamma 5.7
+     log_k     6.980     
+     delta_h  -0.346     #kJ/mol        #Internal calculation
+     -analytic 8.4659404E+2  1.3829049E-1  -4.6152377E+4  -3.0616536E+2  2.8034064E+6
+     #References = LogK/DGf: 01tag/sch; DHf/DHr: Internal calculation; S°: 01tag/sch; Cp: 01tag/sch; V°: 01tag/sch;
+
+1.000Al+3 + 2.000F-  = AlF2+
+     -llnl_gamma 4.1
+     log_k    12.500     
+     delta_h   0.419     #kJ/mol        #Internal calculation
+     -analytic 1.7120205E+3  2.7760152E-1  -9.3606823E+4  -6.1919223E+2  5.6733803E+6
+     #References = LogK/DGf: 01tag/sch; DHf/DHr: Internal calculation; S°: 01tag/sch; Cp: 01tag/sch; V°: 01tag/sch;
+
+1.000Al+3 + 3.000F-  = AlF3
+     -llnl_gamma 3.4
+     log_k    16.550     
+     delta_h   0.615     #kJ/mol        #Internal calculation
+     -analytic 2.565441E+3  4.1575855E-1  -1.401093E+5  -9.2872423E+2  8.4579433E+6
+     #References = LogK/DGf: 01tag/sch; DHf/DHr: Internal calculation; S°: 01tag/sch; Cp: 01tag/sch; V°: 01tag/sch;
+
+1.000Al+3 + 4.000F-  = AlF4-
+     -llnl_gamma 3.6
+     log_k    18.930     
+     delta_h   0.823     #kJ/mol        #Internal calculation
+     -analytic 2.6280275E+3  4.2423088E-1  -1.4521848E+5  -9.4931749E+2  8.9344578E+6
+     #References = LogK/DGf: 01tag/sch; DHf/DHr: Internal calculation; S°: 01tag/sch; Cp: 01tag/sch; V°: 01tag/sch;
+
+1.000Al+3 + 1.000H2AsO3-  = AlH2AsO3+2
+     -llnl_gamma 5.7
+     log_k     7.164     
+     delta_h  -48.031    #kJ/mol        #Internal calculation
+     -analytic 6.4521956E+2  9.4795631E-2  -3.1633386E+4  -2.3465102E+2  1.8141781E+6
+     #References = LogK/DGf: 07mar/acc; DHf/DHr: Internal calculation; S°: 07mar/acc; Cp: 07mar/acc; V°: 07mar/acc;
+
+1.000Al+3 + 1.000H2AsO4-  = AlH2AsO4+2
+     -llnl_gamma 5.7
+     log_k     2.506     
+     delta_h  -19.575    #kJ/mol        #Internal calculation
+     -analytic 8.4061174E+2  1.276049E-1  -4.6025869E+4  -3.0453835E+2  2.8251201E+6
+     #References = LogK/DGf: 07mar/acc; DHf/DHr: Internal calculation; S°: 07mar/acc; Cp: 07mar/acc; V°: 07mar/acc;
+
+1.000Al+3 + 1.000H2PO4-  = AlH2PO4+2
+     -llnl_gamma 5.7
+     log_k     3.098     
+     #References = LogK/DGf: 79lan;
+     #References = LogK/DGf: 79lan; V°: Default value;
+
+1.000Al+3 + 1.000H4SiO4  = AlH3SiO4+2 + 1.000H+
+     -llnl_gamma 5.7
+     log_k    -2.380     
+     delta_h  75.017     #kJ/mol        #Internal calculation
+     -analytic -9.904345E+0  1.4796271E-2  3.7896393E+3  4.3274439E-1  -9.4835712E+5
+     #References = LogK/DGf: 01tag/sch, d'apres 98sal/pok; DHf/DHr: Internal calculation; S°: 01tag/sch, d'apres 98sal/pok; Cp: 01tag/sch, d'apres 98sal/pok; V°: 01tag/sch, d'apres 98sal/pok;
+
+1.000Al+3 + 1.000H2AsO4-  = AlHAsO4+ + 1.000H+
+     -llnl_gamma 4.1
+     log_k    -0.495     
+     delta_h  11.152     #kJ/mol        #Internal calculation
+     -analytic 7.5176456E+2  1.1972102E-1  -3.8060264E+4  -2.7529115E+2  1.8570525E+6
+     #References = LogK/DGf: 07mar/acc; DHf/DHr: Internal calculation; S°: 07mar/acc; Cp: 07mar/acc; V°: 07mar/acc;
+
+1.000Al+3 + 1.000H2PO4-  = AlHPO4+ + 1.000H+
+     -llnl_gamma 4.1
+     log_k     0.188     
+     #References = LogK/DGf: 79lan;
+     #References = LogK/DGf: 79lan; V°: Default value;
+
+1.000Al+3 + 2.000H2O  = AlO2- + 4.000H+
+     -llnl_gamma 3.6
+     log_k   -22.872     
+     delta_h  180.865    #kJ/mol        #Internal calculation
+     -analytic -1.7804863E+2  -2.6890119E-2  1.8671726E+3  6.6832788E+1  -7.5043954E+5
+     #References = LogK/DGf: 95pok/hel; DHf/DHr: Internal calculation; S°: 95pok/hel; Cp: 95pok/hel; V°: 95pok/hel;
+
+1.000Al+3 + 1.000H2O  = AlOH+2 + 1.000H+
+     -llnl_gamma 5.7
+     log_k    -4.951     
+     delta_h  49.758     #kJ/mol        #Internal calculation
+     -analytic 1.6145683E+2  3.018521E-2  -1.1505645E+4  -5.8055033E+1  6.0767162E+5
+     #References = LogK/DGf: 95pok/hel; DHf/DHr: Internal calculation; S°: 95pok/hel; Cp: 95pok/hel; V°: 95pok/hel;
+
+1.000Al+3 + 1.000SO4-2  = AlSO4+
+     -llnl_gamma 4.1
+     log_k     3.170     
+     delta_h  18.869     #kJ/mol        #Internal calculation
+     -analytic 2.3192944E+3  3.6142931E-1  -1.3493481E+5  -8.3585467E+2  8.6188288E+6
+     #References = LogK/DGf: 01tag/sch; DHf/DHr: Internal calculation; S°: 01tag/sch; Cp: 01tag/sch; V°: 01tag/sch;
+
+1.000H2AsO3- + 1.000H+  = As(OH)3
+     -llnl_gamma 3.4
+     log_k     9.256     
+     delta_h  -28.176    #kJ/mol        #Internal calculation
+     -analytic 1.4914501E+1  1.5860089E-2  4.9992329E+3  -8.7541689E+0  -4.8834206E+5
+     #References = LogK/DGf: 08per/pok; DHf/DHr: Internal calculation; S°: 08per/pok; Cp: 08per/pok; V°: 08per/pok;
+
+1.000H2AsO4-  = AsO4-3 + 2.000H+
+     -llnl_gamma 6.7
+     log_k   -18.460     
+     delta_h  21.915     #kJ/mol        #Internal calculation
+     -analytic -1.5040869E+3  -2.4299555E-1  8.2186102E+4  5.4181996E+2  -5.1803237E+6
+     #References = LogK/DGf: 76bae/mes; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas;
+
+1.000Au+ + 2.000HS-  = Au(HS)2-
+     -llnl_gamma 3.6
+     log_k    31.536     
+     delta_h -167.409    #kJ/mol        #01aki/zot
+     -analytic 9.748226E+2  1.4920268E-1  -4.5421601E+4  -3.5238686E+2  3.2474397E+6
+     #References = LogK/DGf: 01aki/zot; DHf/DHr: Internal calculation; S°: 01aki/zot; Cp: 01aki/zot; V°: 01aki/zot;
+
+1.000Au+ + 2.000H2O  = Au(OH)2- + 2.000H+
+     -llnl_gamma 3.6
+     log_k    -5.721     
+     delta_h  -13.559    #kJ/mol        #01aki/zot
+     -analytic -3.494866E+2  -6.242185E-2  2.0985378E+4  1.2457024E+2  -1.4445224E+6
+     #References = LogK/DGf: 01aki/zot; DHf/DHr: Internal calculation; S°: 01aki/zot; Cp: 01aki/zot; V°: 01aki/zot;
+
+1.000Au+ + 1.000Cl-  = AuCl
+     -llnl_gamma 3.4
+     log_k     7.933     
+     delta_h  -30.688    #kJ/mol        #01aki/zot
+     -analytic 6.4840507E+2  1.032363E-1  -3.2991539E+4  -2.3553558E+2  1.9751403E+6
+     #References = LogK/DGf: 01aki/zot; DHf/DHr: Internal calculation; S°: 01aki/zot; Cp: 01aki/zot; V°: 01aki/zot;
+
+1.000Au+ + 2.000Cl-  = AuCl2-
+     -llnl_gamma 3.6
+     log_k     9.581     
+     delta_h  -50.195    #kJ/mol        #01aki/zot
+     -analytic 4.8501548E+2  9.8333012E-2  -2.0375873E+4  -1.8189812E+2  1.2163919E+6
+     #References = LogK/DGf: 01aki/zot; DHf/DHr: Internal calculation; S°: 01aki/zot; Cp: 01aki/zot; V°: 01aki/zot;
+
+1.000Au+ + 3.000Cl-  = AuCl3-2
+     -llnl_gamma 4.7
+     log_k     9.328     
+     delta_h  -47.873    #kJ/mol        #97sve/sho
+     -analytic 8.3327128E+2  1.3522704E-1  -4.309319E+4  -3.0328218E+2  2.7313036E+6
+     #References = LogK/DGf: 97sve/sho; DHf/DHr: Internal calculation; S°: 97sve/sho; Cp: 97sve/sho; V°: 97sve/sho;
+
+1.000Au+3 + 4.000Cl-  = AuCl4-
+     -llnl_gamma 3.6
+     log_k   -41.913     
+     delta_h  199.282    #kJ/mol        #97sve/sho
+     -analytic 2.3945086E+3  3.9162149E-1  -1.4143643E+5  -8.7562563E+2  7.8115342E+6
+     #References = LogK/DGf: 97sve/sho; DHf/DHr: Internal calculation; S°: 97sve/sho; Cp: 97sve/sho; V°: 97sve/sho;
+
+1.000Au+ + 1.000HS-  = AuHS
+     -llnl_gamma 3.4
+     log_k    26.016     
+     delta_h -134.682    #kJ/mol        #01aki/zot
+     -analytic 8.1512422E+2  1.1760818E-1  -3.866775E+4  -2.9300397E+2  2.7146428E+6
+     #References = LogK/DGf: 01aki/zot; DHf/DHr: Internal calculation; S°: 01aki/zot; Cp: 01aki/zot; V°: 01aki/zot;
+
+1.000Au+ + 1.000H2O  = AuOH + 1.000H+
+     -llnl_gamma 3.4
+     log_k    11.022     
+     delta_h  -77.054    #kJ/mol        #01aki/zot
+     -analytic 5.8273598E+1  4.3431282E-3  1.494163E+3  -2.171427E+1  1.5336336E+4
+     #References = LogK/DGf: 01aki/zot; DHf/DHr: Internal calculation; S°: 01aki/zot; Cp: 01aki/zot; V°: 01aki/zot;
+
+1.000B(OH)3 + 1.000H2O  = B(OH)4- + 1.000H+
+     -llnl_gamma 3.6
+     log_k    -9.243     
+     delta_h  14.069     #kJ/mol        #95pok/sch
+     -analytic -4.9835469E+2  -7.5280182E-2  2.8167289E+4  1.7713522E+2  -1.8868727E+6
+     #References = LogK/DGf: 95pok/sch; DHf/DHr: Internal calculation; S°: 95pok/sch; Cp: 95pok/sch; V°: 95pok/sch;
+
+1.000Ba+2 + 1.000HCO3-  = Ba(HCO3)+
+     -llnl_gamma 4.1
+     log_k     1.034     
+     delta_h  20.309     #kJ/mol        #95sho/kor
+     -analytic 9.2777025E+2  1.4836435E-1  -5.2385332E+4  -3.3564941E+2  3.1355167E+6
+     #References = LogK/DGf: 95sho/kor; DHf/DHr: Internal calculation; S°: 95sho/kor; Cp: 95sho/kor; V°: 95sho/kor;
+
+1.000Ba+2 + 1.000Cl-  = BaCl+
+     -llnl_gamma 4.1
+     log_k    -0.485     
+     delta_h  12.964     #kJ/mol        #97sve/sho
+     -analytic 8.0870215E+2  1.3328694E-1  -4.4762732E+4  -2.9445734E+2  2.6511191E+6
+     #References = LogK/DGf: 97sve/sho; DHf/DHr: Internal calculation; S°: 97sve/sho; Cp: 97sve/sho; V°: 97sve/sho;
+
+1.000Ba+2 + 1.000HCO3-  = BaCO3 + 1.000H+
+     -llnl_gamma 3.4
+     log_k    -7.667     
+     delta_h  31.514     #kJ/mol        #97sve/sho
+     -analytic 6.6880196E+2  1.1124343E-1  -3.5057328E+4  -2.4693095E+2  1.6855493E+6
+     #References = LogK/DGf: 97sve/sho; DHf/DHr: Internal calculation; S°: 97sve/sho; Cp: 97sve/sho; V°: 97sve/sho;
+
+1.000Ba+2 + 1.000F-  = BaF+
+     -llnl_gamma 4.1
+     log_k    -0.143     
+     delta_h   8.925     #kJ/mol        #97sve/sho
+     -analytic 8.2520409E+2  1.3420958E-1  -4.5844967E+4  -3.0007457E+2  2.7483725E+6
+     #References = LogK/DGf: 97sve/sho; DHf/DHr: Internal calculation; S°: 97sve/sho; Cp: 97sve/sho; V°: 97sve/sho;
+
+1.000H2AsO3- + 1.000Ba+2  = BaH2AsO3+
+     -llnl_gamma 4.1
+     log_k     1.463     
+     delta_h   0.131     #kJ/mol        #Internal calculation
+     -analytic 5.5629355E+2  9.1454479E-2  -2.8046882E+4  -2.0384348E+2  1.4551382E+6
+     #References = LogK/DGf: 07mar/acc; DHf/DHr: Internal calculation; S°: 07mar/acc; Cp: 07mar/acc; V°: 07mar/acc;
+
+1.000Ba+2 + 1.000H2O  = BaOH+ + 1.000H+
+     -llnl_gamma 4.1
+     log_k   -13.494     
+     delta_h  87.599     #kJ/mol        #97asho/sas
+     -analytic 1.3006325E+2  2.1000683E-2  -9.5608825E+3  -4.8012131E+1  9.3482077E+4
+     #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas;
+
+1.000Be+2 + 1.000Cl-  = BeCl+
+     -llnl_gamma 4.1
+     log_k    -4.835     
+     delta_h  165.918    #kJ/mol        #97sve/sho
+     -analytic 1.4310104E+3  2.2804857E-1  -8.534038E+4  -5.1275469E+2  4.548962E+6
+     #References = LogK/DGf: 97sve/sho; DHf/DHr: Internal calculation; S°: 97sve/sho; Cp: 97sve/sho; V°: 97sve/sho;
+
+1.000Be+2 + 2.000Cl-  = BeCl2
+     -llnl_gamma 3.4
+     log_k    -5.683     
+     delta_h  201.449    #kJ/mol        #97sve/sho
+     -analytic 1.6810811E+3  2.6952393E-1  -1.0259918E+5  -6.0096501E+2  5.6932323E+6
+     #References = LogK/DGf: 97sve/sho; DHf/DHr: Internal calculation; S°: 97sve/sho; Cp: 97sve/sho; V°: 97sve/sho;
+
+1.000Be+2 + 1.000F-  = BeF+
+     -llnl_gamma 4.1
+     log_k     0.482     
+     delta_h  115.257    #kJ/mol        #97sve/sho
+     -analytic 1.2125411E+3  1.939563E-1  -7.142536E+4  -4.3427562E+2  3.9345255E+6
+     #References = LogK/DGf: 97sve/sho; DHf/DHr: Internal calculation; S°: 97sve/sho; Cp: 97sve/sho; V°: 97sve/sho;
+
+1.000Be+2 + 2.000F-  = BeF2
+     -llnl_gamma 3.4
+     log_k     4.592     
+     delta_h  111.529    #kJ/mol        #97sve/sho
+     -analytic 1.83336E+3  2.9242206E-1  -1.068392E+5  -6.5781627E+2  6.2323368E+6
+     #References = LogK/DGf: 97sve/sho; DHf/DHr: Internal calculation; S°: 97sve/sho; Cp: 97sve/sho; V°: 97sve/sho;
+
+1.000Be+2 + 3.000F-  = BeF3-1
+     -llnl_gamma 3.6
+     log_k     7.422     
+     delta_h  140.733    #kJ/mol        #97sve/sho
+     -analytic 2.6366086E+3  4.178817E-1  -1.5336649E+5  -9.4609351E+2  9.0370795E+6
+     #References = LogK/DGf: 97sve/sho; DHf/DHr: Internal calculation; S°: 97sve/sho; Cp: 97sve/sho; V°: 97sve/sho;
+
+1.000Be+2 + 4.000F-  = BeF4-2
+     -llnl_gamma 4.7
+     log_k     8.062     
+     delta_h  247.651    #kJ/mol        #97sve/sho
+     -analytic 3.2813241E+3  5.1721885E-1  -1.9459117E+5  -1.1727229E+3  1.1290997E+7
+     #References = LogK/DGf: 97sve/sho; DHf/DHr: Internal calculation; S°: 97sve/sho; Cp: 97sve/sho; V°: 97sve/sho;
+
+1.000Be+2 + 1.000H2O  = BeO + 2.000H+
+     -llnl_gamma 3.4
+     log_k   -13.655     
+     delta_h  65.815     #kJ/mol        #97asho/sas
+     -analytic 3.45563E+2  5.5462702E-2  -2.1609247E+4  -1.270664E+2  9.9034524E+5
+     #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas;
+
+1.000Be+2 + 2.000H2O  = BeO2-2 + 4.000H+
+     -llnl_gamma 4.7
+     log_k   -37.389     
+     delta_h  160.594    #kJ/mol        #97asho/sas
+     -analytic -9.5944815E+2  -1.5864289E-1  4.2532511E+4  3.4763186E+2  -2.9769447E+6
+     #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas;
+
+1.000Be+2 + 1.000H2O  = BeOH+ + 1.000H+
+     -llnl_gamma 4.1
+     log_k    -5.372     
+     delta_h  27.518     #kJ/mol        #97asho/sas
+     -analytic 2.1898601E+2  3.2917783E-2  -1.423665E+4  -7.9061373E+1  8.1865103E+5
+     #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas;
+
+1.000B(OH)3 + 4.000F- + 3.000H+  = BF4- + 3.000H2O
+     -llnl_gamma 3.6
+     log_k    18.145     
+     delta_h  -19.282    #kJ/mol        #88sho/hel
+     -analytic 2.3767387E+3  3.7694759E-1  -1.299062E+5  -8.5857917E+2  7.9315717E+6
+     #References = LogK/DGf: 88sho/hel; DHf/DHr: Internal calculation; S°: 88sho/hel; Cp: 88sho/hel; V°: 88sho/hel;
+
+1.000Bi+3 + 1.000H2O  = BiO+ + 2.000H+
+     -llnl_gamma 4.1
+     log_k    -3.298     
+     delta_h  77.925     #kJ/mol        #97asho/sas
+     -analytic 1.6682384E+2  2.6735453E-2  -6.1473575E+3  -6.1266475E+1  -5.2222674E+5
+     #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas;
+
+1.000Bi+3 + 2.000H2O  = BiO2- + 4.000H+
+     -llnl_gamma 3.6
+     log_k   -21.095     
+     delta_h  191.082    #kJ/mol        #97asho/sas
+     -analytic -2.0624372E+2  -3.8098808E-2  1.0086283E+4  7.5067808E+1  -2.0509303E+6
+     #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas;
+
+1.000Bi+3 + 1.000H2O  = BiOH+2 + 1.000H+
+     -llnl_gamma 5.7
+     log_k    -1.099     
+     delta_h  17.221     #kJ/mol        #97asho/sas
+     -analytic 1.143915E+2  1.6629762E-2  -5.0879279E+3  -4.1936958E+1  3.4368009E+4
+     #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas;
+
+1.000HCO3- + 1.000Ca+2  = Ca(HCO3)+
+     -llnl_gamma 4.1
+     log_k     1.103     
+     delta_h  -8.895     #kJ/mol        #Internal calculation
+     -analytic 8.6860476E+2  1.4583333E-1  -4.8281225E+4  -3.167311E+2  3.0832247E+6
+     #References = LogK/DGf: 82plu/bus; DHf/DHr: Internal calculation; S°: 99aki/zot; Cp: 99aki/zot; V°: 99aki/zot;
+
+1.000H2AsO4- + 1.000Ca+2  = CaAsO4- + 2.000H+
+     -llnl_gamma 3.6
+     log_k   -14.839     
+     delta_h  113.307    #kJ/mol        #Internal calculation
+     -analytic 2.5836626E+2  3.8536281E-2  -1.5534058E+4  -9.4530772E+1  1.1707092E+5
+     #References = LogK/DGf: 95mir/kis; DHf/DHr: Internal calculation; S°: 07mar/acc; Cp: 07mar/acc; V°: 07mar/acc;
+
+1.000Ca+2 + 1.000Cl-  = CaCl+
+     -llnl_gamma 4.1
+     log_k    -0.290     
+     delta_h   7.149     #kJ/mol        #Internal calculation
+     -analytic 7.8430049E+2  1.2981026E-1  -4.3492375E+4  -2.8572394E+2  2.63E+6
+     #References = LogK/DGf: 97sve/sho; DHf/DHr: Internal calculation; S°: 97sve/sho; Cp: 97sve/sho; V°: 97sve/sho;
+
+1.000Ca+2 + 2.000Cl-  = CaCl2
+     -llnl_gamma 3.4
+     log_k    -0.640     
+     delta_h  -5.857     #kJ/mol        #Internal calculation
+     -analytic 1.56211E+3  2.5579437E-1  -8.5800777E+4  -5.6981616E+2  5.2211638E+6
+     #References = LogK/DGf: 97sve/sho; DHf/DHr: Internal calculation; S°: 97sve/sho; Cp: 97sve/sho; V°: 97sve/sho;
+
+1.000HCO3- + 1.000Ca+2  = CaCO3 + 1.000H+
+     -llnl_gamma 3.4
+     log_k    -7.107     
+     delta_h  29.530     #kJ/mol        #82plu/bus
+     -analytic 6.9542939E+2  1.1632931E-1  -3.6152348E+4  -2.5684303E+2  1.7402592E+6
+     #References = LogK/DGf: 82plu/bus; DHf/DHr: 82plu/bus; S°: Internal calculation; Cp: 97sve/sho; V°: 97sve/sho;
+
+1.000Ca+2 + 1.000CrO4-2  = CaCrO4
+     -llnl_gamma 3.4
+     log_k     2.770     
+     #References = LogK/DGf: 00per/pal;
+     #References = LogK/DGf: 00per/pal; V°: Default value;
+
+1.000Ca+2 + 1.000F-  = CaF+
+     -llnl_gamma 4.1
+     log_k     0.719     
+     delta_h   5.541     #kJ/mol        #97sve/sho
+     -analytic 8.5112291E+2  1.3865645E-1  -4.7741292E+4  -3.0905372E+2  2.9435917E+6
+     #References = LogK/DGf: 97sve/sho; DHf/DHr: Internal calculation; S°: 97sve/sho; Cp: 97sve/sho; V°: 97sve/sho;
+
+1.000H2AsO3- + 1.000Ca+2  = CaH2AsO3+
+     -llnl_gamma 4.1
+     log_k     1.745     
+     #References = LogK/DGf: 07mar/acc;
+     #References = LogK/DGf: 07mar/acc; Cp: 07mar/acc; V°: 07mar/acc;
+
+1.000H2AsO4- + 1.000Ca+2  = CaH2AsO4+
+     -llnl_gamma 4.1
+     log_k     1.398     
+     delta_h  -3.075     #kJ/mol        #Internal calculation
+     -analytic 8.1838467E+2  1.309461E-1  -4.5283605E+4  -2.9716863E+2  2.7715193E+6
+     #References = LogK/DGf: 95mir/kis; DHf/DHr: Internal calculation; S°: 07mar/acc; Cp: 07mar/acc; V°: 07mar/acc;
+
+1.000Ca+2 + 1.000H2PO4-  = CaH2PO4+
+     -llnl_gamma 4.1
+     log_k     1.500     
+     delta_h   7.776     #kJ/mol        #Internal calculation
+     -analytic 9.2198728E+2  1.44563E-1  -4.9725223E+4  -3.3475721E+2  2.8023976E+6
+     #References = LogK/DGf: 68chu/mar; DHf/DHr: Internal calculation; S°: 68chu/mar; V°: Default value;
+
+1.000H2AsO4- + 1.000Ca+2  = CaHAsO4 + 1.000H+
+     -llnl_gamma 3.4
+     log_k    -4.080     
+     delta_h   9.480     #kJ/mol        #Internal calculation
+     -analytic 8.505557E+2  1.3673726E-1  -4.5213965E+4  -3.1174192E+2  2.4561126E+6
+     #References = LogK/DGf: 95mir/kis; DHf/DHr: Internal calculation; S°: 07mar/acc; Cp: 07mar/acc; V°: 07mar/acc;
+
+1.000Ca+2 + 1.000H2PO4-  = CaHPO4 + 1.000H+
+     -llnl_gamma 3.4
+     log_k    -4.370     
+     delta_h  17.564     #kJ/mol        #Internal calculation
+     -analytic 9.1783212E+2  1.44563E-1  -5.0236502E+4  -3.3475721E+2  2.8023976E+6
+     #References = LogK/DGf: 68chu/mar; DHf/DHr: Internal calculation; S°: 68chu/mar; V°: Default value;
+
+1.000Ca+2 + 1.000H2O  = CaOH+ + 1.000H+
+     -llnl_gamma 4.1
+     log_k   -12.781     
+     delta_h  77.207     #kJ/mol        #Internal calculation
+     -analytic 1.3129766E+2  2.1418381E-2  -1.0189734E+4  -4.8224772E+1  2.7032707E+5
+     #References = LogK/DGf: 87gar/par; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas;
+
+1.000Ca+2 + 2.000H2PO4-  = CaP2O7-2 + 1.000H2O + 2.000H+
+     -llnl_gamma 4.7
+     log_k   -11.010     
+     #References = LogK/DGf: 76smi/mar;
+     #References = LogK/DGf: 76smi/mar; V°: Default value;
+
+1.000Ca+2 + 1.000H2PO4-  = CaPO4- + 2.000H+
+     -llnl_gamma 3.6
+     log_k   -13.110     
+     delta_h  38.532     #kJ/mol        #Internal calculation
+     -analytic 1.0277723E+3  1.6138722E-1  -5.7688437E+4  -3.7631665E+2  3.1698606E+6
+     #References = LogK/DGf: 68chu/mar; DHf/DHr: Internal calculation; S°: 68chu/mar; V°: Default value;
+
+1.000Ca+2 + 1.000SO4-2  = CaSO4
+     -llnl_gamma 3.4
+     log_k     2.310     
+     delta_h   4.291     #kJ/mol        #Internal calculation
+     -analytic 1.720334E+3  2.6573378E-1  -9.4254922E+4  -6.2356103E+2  5.4972745E+6
+     #References = LogK/DGf: 53bell/geo; DHf/DHr: Internal calculation; S°: 97sve/sho; V°: Default value;
+
+2.000HCO3- + 1.000Cd+2  = Cd(CO3)2-2 + 2.000H+
+     -llnl_gamma 4.7
+     log_k   -14.154     
+     #References = LogK/DGf: 91rai/fel;
+     #References = LogK/DGf: 91rai/fel; V°: Default value;
+
+1.000Cd+2 + 1.000H2PO4-  = Cd(H2PO4)+
+     -llnl_gamma 4.1
+     log_k     1.800     
+     #References = LogK/DGf: 01aya/mad;
+     #References = LogK/DGf: 01aya/mad; V°: Default value;
+
+1.000Cd+2 + 2.000HS-  = Cd(HS)2
+     -llnl_gamma 3.4
+     log_k    14.430     
+     #References = LogK/DGf: 99wan/tes;
+     #References = LogK/DGf: 99wan/tes; V°: Default value;
+
+1.000Cd+2 + 2.000SO4-2  = Cd(SO4)2-2
+     -llnl_gamma 4.7
+     log_k     3.440     
+     #References = LogK/DGf: 76smi/mar;
+     #References = LogK/DGf: 76smi/mar; V°: Default value;
+
+2.000Cd+2 + 1.000H2O  = Cd2OH+3 + 1.000H+
+     -llnl_gamma 8.2
+     log_k    -9.390     
+     delta_h  49.083     #kJ/mol        #06bla/pia
+     -analytic 6.4452526E+2  9.783847E-2  -3.6589833E+4  -2.3480419E+2  1.8351506E+6
+     #References = LogK/DGf: 06bla/pia; DHf/DHr: Internal calculation; S°: 06bla/pia; V°: Default value;
+
+4.000Cd+2 + 4.000H2O  = Cd4(OH)4+4 + 4.000H+
+     -llnl_gamma 11.6
+     log_k   -32.076     
+     delta_h  172.135    #kJ/mol        #99yun/glu
+     -analytic 1.3419038E+3  1.9583393E-1  -7.9397739E+4  -4.8792886E+2  3.6696627E+6
+     #References = LogK/DGf: Internal calculation; DHf/DHr: 99yun/glu; S°: 99yun/glu; V°: Default value;
+
+1.000Cd+2 + 1.000Cl-  = CdCl+
+     -llnl_gamma 4.2
+     log_k     1.970     
+     delta_h  -5.521     #kJ/mol        #Internal calculation
+     -analytic 8.0941004E+2  1.3169312E-1  -4.4807432E+4  -2.9412173E+2  2.7881921E+6
+     #References = LogK/DGf: 76smi/mar; DHf/DHr: Internal calculation; S°: 97cro; Cp: 97sve/sho; V°: 97sve/sho;
+
+1.000Cd+2 + 2.000Cl-  = CdCl2
+     -llnl_gamma 3.4
+     log_k     2.590     
+     delta_h  -13.968    #kJ/mol        #Internal calculation
+     -analytic 1.6082169E+3  2.6110353E-1  -8.8756923E+4  -5.8505444E+2  5.5021787E+6
+     #References = LogK/DGf: 76smi/mar; DHf/DHr: Internal calculation; S°: 97sve/sho; Cp: 97sve/sho; V°: 97sve/sho;
+
+1.000Cd+2 + 3.000Cl-  = CdCl3-
+     -llnl_gamma 3.6
+     log_k     2.400     
+     delta_h  -29.073    #kJ/mol        #Internal calculation
+     -analytic 1.6305933E+3  2.6642709E-1  -9.142449E+4  -5.9316042E+2  5.9334096E+6
+     #References = LogK/DGf: 76smi/mar; DHf/DHr: Internal calculation; S°: 97sve/sho; Cp: 97sve/sho; V°: 97sve/sho;
+
+1.000Cd+2 + 4.000Cl-  = CdCl4-2
+     -llnl_gamma 4.7
+     log_k     1.470     
+     delta_h  -44.766    #kJ/mol        #Internal calculation
+     -analytic 1.6152923E+3  2.6481694E-1  -9.192457E+4  -5.8775952E+2  6.2146892E+6
+     #References = LogK/DGf: 76smi/mar; DHf/DHr: Internal calculation; S°: 97cro; Cp: 97sve/sho; V°: 97sve/sho;
+
+1.000HCO3- + 1.000Cd+2  = CdCO3 + 1.000H+
+     -llnl_gamma 3.4
+     log_k    -5.627     
+     delta_h  19.000     #kJ/mol        #Internal calculation
+     -analytic 9.294725E+2  1.444084E-1  -5.1233705E+4  -3.3885674E+2  2.8590555E+6
+     #References = LogK/DGf: 91rai/fel; DHf/DHr: Internal calculation; S°: 97sve/sho; V°: Default value;
+
+1.000Cd+2 + 1.000F-  = CdF+
+     -llnl_gamma 4.1
+     log_k     1.106     
+     delta_h   3.153     #kJ/mol        #97sve/sho
+     -analytic 8.6860724E+2  1.3907163E-1  -4.8793028E+4  -3.1489835E+2  3.0119326E+6
+     #References = LogK/DGf: 97sve/sho; DHf/DHr: Internal calculation; S°: 97sve/sho; Cp: 97sve/sho; V°: 97sve/sho;
+
+1.000Cd+2 + 2.000F-  = CdF2
+     -llnl_gamma 3.4
+     log_k     1.476     
+     delta_h  -8.083     #kJ/mol        #97sve/sho
+     -analytic 1.7658928E+3  2.8400177E-1  -9.8001296E+4  -6.4190608E+2  6.0412892E+6
+     #References = LogK/DGf: 97sve/sho; DHf/DHr: Internal calculation; S°: 97sve/sho; Cp: 97sve/sho; V°: 97sve/sho;
+
+1.000HCO3- + 1.000Cd+2  = CdHCO3+
+     -llnl_gamma 4.1
+     log_k     1.503     
+     #References = LogK/DGf: 92sti/par;
+     #References = LogK/DGf: 92sti/par; V°: Default value;
+
+1.000Cd+2 + 1.000H2PO4-  = CdHPO4 + 1.000H+
+     -llnl_gamma 3.4
+     log_k    -2.380     
+     #References = LogK/DGf: 01aya/mad;
+     #References = LogK/DGf: 01aya/mad; V°: Default value;
+
+1.000Cd+2 + 1.000HS-  = CdHS+
+     -llnl_gamma 4.1
+     log_k     7.380     
+     #References = LogK/DGf: 99wan/tes;
+     #References = LogK/DGf: 99wan/tes; V°: Default value;
+
+1.000Cd+2 + 1.000H2O  = CdO + 2.000H+
+     -llnl_gamma 3.4
+     log_k   -20.901     
+     delta_h  114.908    #kJ/mol        #Internal calculation
+     -analytic 2.5360367E+2  4.0290623E-2  -1.7872087E+4  -9.3801559E+1  4.917393E+5
+     #References = LogK/DGf: 91rai/fel; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas;
+
+1.000Cd+2 + 2.000H2O  = CdO2-2 + 4.000H+
+     -llnl_gamma 4.7
+     log_k   -47.482     
+     delta_h  225.688    #kJ/mol        #Internal calculation
+     -analytic -1.0196666E+3  -1.6933521E-1  4.4897737E+4  3.6868458E+2  -3.573682E+6
+     #References = LogK/DGf: 91rai/fel; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas;
+
+1.000Cd+2 + 1.000H2O  = CdOH+ + 1.000H+
+     -llnl_gamma 4.1
+     log_k   -10.081     
+     delta_h  54.808     #kJ/mol        #Internal calculation
+     -analytic 1.8391243E+2  2.7018987E-2  -1.2809154E+4  -6.6798446E+1  5.5125943E+5
+     #References = LogK/DGf: 81bae/mes; DHf/DHr: Internal calculation; S°: 81bae/mes; Cp: 97asho/sas; V°: 97asho/sas;
+
+1.000Cd+2 + 2.000H2PO4-  = CdP2O7-2 + 1.000H2O + 2.000H+
+     -llnl_gamma 4.7
+     log_k    -9.110     
+     #References = LogK/DGf: 06bla/pia;
+     #References = LogK/DGf: 06bla/pia; V°: Default value;
+
+1.000Cd+2 + 1.000S2O3-2  = CdS2O3
+     -llnl_gamma 3.4
+     log_k     2.459     
+     delta_h   5.405     #kJ/mol        #74nau/ryz
+     -analytic 1.651486E+3  2.5979388E-1  -9.0543035E+4  -5.9921486E+2  5.326193E+6
+     #References = LogK/DGf: Internal calculation; DHf/DHr: 74nau/ryz; S°: 74nau/ryz; V°: Default value;
+
+1.000Cd+2 + 1.000SO4-2  = CdSO4
+     -llnl_gamma 3.4
+     log_k     3.440     
+     delta_h   8.700     #kJ/mol        #97smi/mar
+     -analytic 1.7076044E+3  2.670935E-1  -9.4180412E+4  -6.1854172E+2  5.5669977E+6
+     #References = LogK/DGf: 76smi/mar; DHf/DHr: 97smi/mar; S°: Internal calculation; V°: Default value;
+
+1.000Br- + 1.000Ce+3  = CeBr+2
+     -llnl_gamma 5.7
+     log_k     0.380     
+     delta_h   3.059     #kJ/mol        #95haa/sho
+     -analytic 8.2693258E+2  1.3442435E-1  -4.6674137E+4  -3.0023701E+2  2.9184796E+6
+     #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho;
+
+1.000Ce+3 + 1.000Cl-  = CeCl+2
+     -llnl_gamma 5.7
+     log_k     0.321     
+     delta_h  14.848     #kJ/mol        #95haa/sho
+     -analytic 8.3468541E+2  1.3664496E-1  -4.7387297E+4  -3.0267925E+2  2.915068E+6
+     #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho;
+
+1.000Ce+3 + 2.000Cl-  = CeCl2+
+     -llnl_gamma 4.1
+     log_k     0.056     
+     delta_h  20.694     #kJ/mol        #95haa/sho
+     -analytic 1.5937511E+3  2.5971223E-1  -8.8186986E+4  -5.7961464E+2  5.2332188E+6
+     #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho;
+
+1.000Ce+3 + 3.000Cl-  = CeCl3
+     -llnl_gamma 3.4
+     log_k    -0.356     
+     delta_h  15.775     #kJ/mol        #95haa/sho
+     -analytic 2.2998571E+3  3.7318309E-1  -1.2390706E+5  -8.3884218E+2  7.0909287E+6
+     #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho;
+
+1.000Ce+3 + 4.000Cl-  = CeCl4-
+     -llnl_gamma 3.6
+     log_k    -0.695     
+     delta_h  -2.036     #kJ/mol        #95haa/sho
+     -analytic 1.7735262E+3  2.997484E-1  -9.0032161E+4  -6.529228E+2  4.7996539E+6
+     #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho;
+
+1.000Ce+3 + 1.000ClO4-  = CeClO4+2
+     -llnl_gamma 5.7
+     log_k     1.910     
+     delta_h  -49.621    #kJ/mol        #95haa/sho
+     -analytic 7.9639902E+2  1.2548148E-1  -4.4858429E+4  -2.8969599E+2  3.1458152E+6
+     #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho;
+
+1.000HCO3- + 1.000Ce+3  = CeCO3+ + 1.000H+
+     -llnl_gamma 4.1
+     log_k    -2.912     
+     delta_h  -2.239     #kJ/mol        #95haa/sho
+     -analytic 8.9003653E+2  1.399476E-1  -4.667524E+4  -3.2597914E+2  2.5325726E+6
+     #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho;
+
+1.000Ce+3 + 1.000F-  = CeF+2
+     -llnl_gamma 5.7
+     log_k     4.262     
+     delta_h  23.074     #kJ/mol        #95haa/sho
+     -analytic 9.2556331E+2  1.4957752E-1  -5.2486449E+4  -3.3368444E+2  3.1844153E+6
+     #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho;
+
+1.000Ce+3 + 2.000F-  = CeF2+
+     -llnl_gamma 4.1
+     log_k     7.351     
+     delta_h  14.795     #kJ/mol        #95haa/sho
+     -analytic 1.7515304E+3  2.8132856E-1  -9.65276E+4  -6.3411408E+2  5.7577706E+6
+     #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho;
+
+1.000Ce+3 + 3.000F-  = CeF3
+     -llnl_gamma 3.4
+     log_k     9.634     
+     delta_h  -6.097     #kJ/mol        #95haa/sho
+     -analytic 2.5476445E+3  4.0837409E-1  -1.3652006E+5  -9.2589648E+2  7.9287157E+6
+     #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho;
+
+1.000Ce+3 + 4.000F-  = CeF4-
+     -llnl_gamma 3.6
+     log_k    11.550     
+     delta_h  -45.853    #kJ/mol        #95haa/sho
+     -analytic 2.5036098E+3  3.9603946E-1  -1.3084927E+5  -9.1159356E+2  7.5035411E+6
+     #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho;
+
+1.000Ce+3 + 1.000H2PO4-  = CeH2PO4+2
+     -llnl_gamma 5.7
+     log_k     1.256     
+     delta_h  -5.935     #kJ/mol        #95haa/sho
+     -analytic 8.6781969E+2  1.388024E-1  -4.9895174E+4  -3.1412105E+2  3.260084E+6
+     #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho;
+
+1.000HCO3- + 1.000Ce+3  = CeHCO3+2
+     -llnl_gamma 5.7
+     log_k     1.936     
+     delta_h   8.888     #kJ/mol        #95haa/sho
+     -analytic 8.8257465E+2  1.4152087E-1  -5.101329E+4  -3.1862313E+2  3.2604375E+6
+     #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho;
+
+1.000Ce+3 + 1.000IO3-  = CeIO3+2
+     -llnl_gamma 5.7
+     log_k     1.900     
+     delta_h  -21.162    #kJ/mol        #95haa/sho
+     -analytic 8.2463602E+2  1.3171092E-1  -4.6619643E+4  -2.9919542E+2  3.0843268E+6
+     #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho;
+
+1.000Ce+3 + 1.000NO3-  = CeNO3+2
+     -llnl_gamma 5.7
+     log_k     0.655     
+     delta_h  -26.590    #kJ/mol        #95haa/sho
+     -analytic 7.9612577E+2  1.2675841E-1  -4.5076687E+4  -2.8938182E+2  3.0206153E+6
+     #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho;
+
+1.000Ce+3 + 1.000H2O  = CeO+ + 2.000H+
+     -llnl_gamma 4.1
+     log_k   -16.404     
+     delta_h  150.615    #kJ/mol        #95haa/sho
+     -analytic 2.4849638E+2  4.0099364E-2  -1.723781E+4  -8.9431827E+1  2.0028476E+5
+     #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho;
+
+1.000Ce+3 + 2.000H2O  = CeO2- + 4.000H+
+     -llnl_gamma 3.6
+     log_k   -38.745     
+     delta_h  288.714    #kJ/mol        #95haa/sho
+     -analytic -1.4934194E+2  -2.7864032E-2  -1.2127248E+3  5.5875909E+1  -1.3591423E+6
+     #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho;
+
+1.000Ce+3 + 2.000H2O  = CeO2H + 3.000H+
+     -llnl_gamma 3.4
+     log_k   -26.138     
+     delta_h  229.099    #kJ/mol        #95haa/sho
+     -analytic 2.4791913E+2  3.571409E-2  -1.7519638E+4  -8.9366091E+1  -4.2787278E+5
+     #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho;
+
+1.000Ce+3 + 1.000H2O  = CeOH+2 + 1.000H+
+     -llnl_gamma 5.7
+     log_k    -8.414     
+     delta_h  84.925     #kJ/mol        #95haa/sho
+     -analytic 1.8955802E+2  2.9219906E-2  -1.3675377E+4  -6.7123216E+1  4.6893067E+5
+     #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho;
+
+1.000Ce+3 + 1.000SO4-2  = CeSO4+
+     -llnl_gamma 4.1
+     log_k     3.723     
+     delta_h  18.642     #kJ/mol        #95haa/sho
+     -analytic 1.6476675E+3  2.6134533E-1  -8.9771705E+4  -5.9763179E+2  5.1586415E+6
+     #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho;
+
+1.000HCO3- + 4.000F- + 5.000H+  = CF4 + 3.000H2O
+     -llnl_gamma 3.4
+     log_k   -26.875     
+     delta_h  243.525    #kJ/mol        #01sch/sho
+     -analytic 3.7594031E+3  5.9885315E-1  -2.2411277E+5  -1.3586198E+3  1.3215605E+7
+     #References = LogK/DGf: 01sch/sho; DHf/DHr: Internal calculation; S°: 01sch/sho; Cp: 01sch/sho; V°: 01sch/sho;
+
+1.000CH4 + 1.000Hg+2  = CH3Hg+ + 1.000H+
+     -llnl_gamma 4.1
+     log_k     3.000     
+     delta_h  -12.867    #kJ/mol        #Internal calculation
+     -analytic 8.6387411E+1  9.0151552E-3  -1.0803883E+3  -3.2219217E+1  -2.4243792E+5
+     #References = LogK/DGf: 18bla/bur; DHf/DHr: Internal calculation; S°: 18bla/bur; V°: Default value;
+
+1.000CH4 + 1.000Cl- + 1.000Hg+2  = CH3HgCl + 1.000H+
+     -llnl_gamma 3.4
+     log_k     8.450     
+     delta_h  -51.567    #kJ/mol        #Internal calculation
+     -analytic 6.255863E+2  9.8694212E-2  -2.8238238E+4  -2.2975713E+2  1.4817267E+6
+     #References = LogK/DGf: 18bla/bur; DHf/DHr: Internal calculation; S°: 03ald/gan; V°: Default value;
+
+1.000CH4 + 1.000H2O + 1.000Hg+2  = CH3HgOH + 2.000H+
+     -llnl_gamma 3.4
+     log_k    -1.531     
+     delta_h  -8.122     #kJ/mol        #Internal calculation
+     -analytic 1.0815377E+2  8.9469616E-3  -2.4384525E+3  -4.0977444E+1  -2.469193E+5
+     #References = LogK/DGf: 18bla/bur; DHf/DHr: Internal calculation; S°: 03ald/gan; V°: Default value;
+
+1.000CH4 + 1.000HS- + 1.000Hg+2  = CH3HgS- + 2.000H+
+     -llnl_gamma 3.6
+     log_k     7.000     
+     #References = LogK/DGf: 18bla/bur;
+     #References = LogK/DGf: 18bla/bur; V°: Default value;
+
+1.000CH4 + 1.000HS- + 1.000Hg+2  = CH3HgSH + 1.000H+
+     -llnl_gamma 3.4
+     log_k    17.500     
+     #References = LogK/DGf: 18bla/bur;
+     #References = LogK/DGf: 18bla/bur; V°: Default value;
+
+1.000Co+2 + 2.000HS-  = Co(HS)2
+     -llnl_gamma 3.4
+     log_k     8.770     
+     #References = LogK/DGf: 74nau/ryz;
+     #References = LogK/DGf: 74nau/ryz; V°: Default value;
+
+1.000HCO3- + 1.000H+  = CO2 + 1.000H2O
+     -CO2_llnl_gamma
+     log_k     6.354     
+     delta_h  -9.160     #kJ/mol        #89cox/wag
+     -analytic 6.8216082E+2  1.1432034E-1  -3.8165149E+4  -2.4658624E+2  2.5136382E+6
+     #References = LogK/DGf: Internal calculation; DHf/DHr: 89cox/wag; S°: 89cox/wag; Cp: 89bsho/hel, 01sch/sho; V°: 89bsho/hel, 01sch/sho;
+
+2.000Co+2 + 1.000H2O  = Co2OH+3 + 1.000H+
+     -llnl_gamma 8.2
+     log_k    -9.831     
+     delta_h  30.030     #kJ/mol        #98ply/zha
+     -analytic 6.799409E+2  1.0606208E-1  -3.7703166E+4  -2.4942013E+2  1.9766835E+6
+     #References = LogK/DGf: 98ply/zha; DHf/DHr: 98ply/zha; S°: Internal calculation; V°: Default value;
+
+1.000HCO3-  = CO3-2 + 1.000H+
+     -llnl_gamma 4.5
+     log_k   -10.327     
+     delta_h  14.700     #kJ/mol        #89cox/wag
+     -analytic -7.7058011E+2  -1.2433467E-1  4.2038591E+4  2.7739354E+2  -2.6727243E+6
+     #References = LogK/DGf: Internal calculation; DHf/DHr: 89cox/wag; S°: 89cox/wag; Cp: 97asho/sas; V°: 97asho/sas;
+
+4.000Co+2 + 4.000H2O  = Co4(OH)4+4 + 4.000H+
+     -llnl_gamma 11.6
+     log_k   -29.884     
+     delta_h  149.720    #kJ/mol        #98ply/zha
+     -analytic 1.4185577E+3  2.1228114E-1  -8.2444082E+4  -5.1716074E+2  3.9527286E+6
+     #References = LogK/DGf: 98ply/zha; DHf/DHr: 98ply/zha; S°: Internal calculation; V°: Default value;
+
+1.000H2AsO4- + 1.000Co+2  = CoAsO4- + 2.000H+
+     -llnl_gamma 3.6
+     log_k   -11.805     
+     delta_h  86.431     #kJ/mol        #Internal calculation
+     -analytic 2.394832E+2  3.2348369E-2  -1.3569818E+4  -8.746078E+1  8.8584941E+4
+     #References = LogK/DGf: 95mir/kis; DHf/DHr: Internal calculation; S°: 07mar/acc; Cp: 07mar/acc; V°: 07mar/acc;
+
+1.000Cl- + 1.000Co+2  = CoCl+
+     -llnl_gamma 4.1
+     log_k     0.570     
+     delta_h  -2.167     #kJ/mol        #Internal calculation
+     -analytic 8.0574427E+2  1.3135558E-1  -4.4524051E+4  -2.9329044E+2  2.7312086E+6
+     #References = LogK/DGf: 97sve/sho; DHf/DHr: Internal calculation; S°: 97sve/sho; Cp: 97sve/sho; V°: 97sve/sho;
+
+2.000Cl- + 1.000Co+2  = CoCl2
+     -llnl_gamma 3.4
+     log_k     0.020     
+     delta_h   4.070     #kJ/mol        #89pan/sus
+     -analytic 1.7082364E+3  2.5831757E-1  -9.2266157E+4  -6.199283E+2  5.1736511E+6
+     #References = LogK/DGf: 89pan/sus; DHf/DHr: 89pan/sus; S°: Internal calculation; V°: Default value;
+
+3.000Cl- + 1.000Co+2  = CoCl3-
+     -llnl_gamma 3.6
+     log_k    -1.710     
+     delta_h   6.690     #kJ/mol        #89pan/sus
+     -analytic 2.3905305E+3  3.6098046E-1  -1.2943638E+5  -8.6786525E+2  7.2662259E+6
+     #References = LogK/DGf: 89pan/sus; DHf/DHr: 89pan/sus; S°: Internal calculation; V°: Default value;
+
+4.000Cl- + 1.000Co+2  = CoCl4-2
+     -llnl_gamma 4.7
+     log_k    -2.090     
+     delta_h  22.570     #kJ/mol        #89pan/sus
+     -analytic 3.1843876E+3  4.6364335E-1  -1.7210204E+5  -1.152894E+3  9.3588007E+6
+     #References = LogK/DGf: 89pan/sus; DHf/DHr: 89pan/sus; S°: Internal calculation; V°: Default value;
+
+1.000HCO3- + 1.000Co+2  = CoCO3 + 1.000H+
+     -llnl_gamma 3.4
+     log_k    -6.097     
+     #References = LogK/DGf: 97smi/mar;
+     #References = LogK/DGf: 97smi/mar; V°: Default value;
+
+1.000Co+2 + 1.000F-  = CoF+
+     -llnl_gamma 4.1
+     log_k     1.500     
+     delta_h  -0.619     #kJ/mol        #Internal calculation
+     -analytic 8.5095337E+2  1.378658E-1  -4.6822342E+4  -3.0933992E+2  2.8380397E+6
+     #References = LogK/DGf: 97sve/sho; DHf/DHr: Internal calculation; S°: 97sve/sho; Cp: 97sve/sho; V°: 97sve/sho;
+
+1.000H2AsO4- + 1.000Co+2  = CoH2AsO4+
+     -llnl_gamma 4.1
+     log_k     0.068     
+     delta_h  -5.168     #kJ/mol        #Internal calculation
+     -analytic 8.1774351E+2  1.278571E-1  -4.5499278E+4  -2.9684761E+2  2.7858691E+6
+     #References = LogK/DGf: 07mar/acc; DHf/DHr: Internal calculation; S°: 07mar/acc; Cp: 07mar/acc; V°: 07mar/acc;
+
+1.000H2AsO4- + 1.000Co+2  = CoHAsO4 + 1.000H+
+     -llnl_gamma 3.4
+     log_k    -4.236     
+     delta_h   7.924     #kJ/mol        #Internal calculation
+     -analytic 8.9531849E+2  1.4279267E-1  -4.7685424E+4  -3.2794927E+2  2.6044572E+6
+     #References = LogK/DGf: 07mar/acc; DHf/DHr: Internal calculation; S°: 07mar/acc; Cp: 07mar/acc; V°: 07mar/acc;
+
+1.000HCO3- + 1.000Co+2  = CoHCO3+
+     -llnl_gamma 4.1
+     log_k     1.893     
+     #References = LogK/DGf: 97smi/mar;
+     #References = LogK/DGf: 97smi/mar; V°: Default value;
+
+1.000Co+2 + 1.000H2PO4-  = CoHPO4 + 1.000H+
+     -llnl_gamma 3.4
+     log_k    -4.150     
+     #References = LogK/DGf: 97smi/mar;
+     #References = LogK/DGf: 97smi/mar; V°: Default value;
+
+1.000Co+2 + 1.000HS-  = CoHS+
+     -llnl_gamma 4.1
+     log_k     5.670     
+     #References = LogK/DGf: 74nau/ryz;
+     #References = LogK/DGf: 74nau/ryz; V°: Default value;
+
+1.000Co+2 + 1.000H2O  = CoO + 2.000H+
+     -llnl_gamma 3.4
+     log_k   -18.601     
+     delta_h  105.707    #kJ/mol        #Internal calculation
+     -analytic 3.1328181E+2  5.0768623E-2  -2.1353247E+4  -1.1499319E+2  8.1273479E+5
+     #References = LogK/DGf: 98ply/zha; DHf/DHr: Internal calculation; S°: 98ply/zha; Cp: 97asho/sas; V°: 97asho/sas;
+
+1.000Co+2 + 2.000H2O  = CoO2-2 + 4.000H+
+     -llnl_gamma 4.7
+     log_k   -46.422     
+     delta_h  214.485    #kJ/mol        #Internal calculation
+     -analytic -9.6639832E+2  -1.5989582E-1  4.1017755E+4  3.4976688E+2  -3.1468584E+6
+     #References = LogK/DGf: 98ply/zha; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas;
+
+1.000Co+2 + 1.000H2O  = CoOH+ + 1.000H+
+     -llnl_gamma 4.1
+     log_k    -9.231     
+     delta_h  45.961     #kJ/mol        #Internal calculation
+     -analytic 2.2297572E+2  3.3971906E-2  -1.5185488E+4  -8.0960562E+1  7.9368937E+5
+     #References = LogK/DGf: 98ply/zha; DHf/DHr: Internal calculation; S°: 06bla/pia; Cp: 97asho/sas; V°: 97asho/sas;
+
+1.000Co+2 + 1.000S2O3-2  = CoS2O3
+     -llnl_gamma 3.4
+     log_k     2.050     
+     #References = LogK/DGf: 51den/mon;
+     #References = LogK/DGf: 51den/mon; V°: Default value;
+
+1.000Co+2 + 1.000SO4-2  = CoSO4
+     -llnl_gamma 3.4
+     log_k     2.300     
+     delta_h   2.090     #kJ/mol        #97smi/mar
+     -analytic 1.7249035E+3  2.712053E-1  -9.4889438E+4  -6.2584969E+2  5.6377642E+6
+     #References = LogK/DGf: 97smi/mar; DHf/DHr: 97smi/mar; S°: Internal calculation; V°: Default value;
+
+1.000Cr+3 + 1.000H2PO4- + 3.000H2O  = Cr(OH)3(H2PO4)- + 3.000H+
+     -llnl_gamma 3.6
+     log_k    -4.391     
+     delta_h  49.800     #kJ/mol        #98zie/jon
+     -analytic 1.321583E+3  1.9751002E-1  -7.2520713E+4  -4.7863243E+2  3.7973918E+6
+     #References = LogK/DGf: Internal calculation; DHf/DHr: 98zie/jon; S°: 98zie/jon; V°: Default value;
+
+1.000Cr+3 + 1.000H2PO4- + 3.000H2O  = Cr(OH)3(HPO4)-2 + 4.000H+
+     -llnl_gamma 4.7
+     log_k   -13.275     
+     delta_h  59.600     #kJ/mol        #98zie/jon
+     -analytic 1.4294234E+3  2.1433424E-1  -7.938932E+4  -5.2019187E+2  4.1648548E+6
+     #References = LogK/DGf: Internal calculation; DHf/DHr: 98zie/jon; S°: 98zie/jon; V°: Default value;
+
+1.000Cr+3 + 1.000H2PO4- + 3.000H2O  = Cr(OH)3(PO4)-3 + 5.000H+
+     -llnl_gamma 6.7
+     log_k   -24.581     
+     delta_h  116.120    #kJ/mol        #98zie/jon
+     -analytic 1.5430251E+3  2.3115846E-1  -8.8698268E+4  -5.6175132E+2  4.5323178E+6
+     #References = LogK/DGf: Internal calculation; DHf/DHr: 98zie/jon; S°: 98zie/jon; V°: Default value;
+
+1.000Cr+3 + 2.000H2PO4- + 4.000H2O  = Cr(OH)4(HPO4)(H2PO4)-4 + 5.000H+
+     -llnl_gamma 9.6
+     log_k   -22.913     
+     delta_h  53.950     #kJ/mol        #98zie/jon
+     -analytic 2.3071296E+3  3.451039E-1  -1.2720376E+5  -8.4196735E+2  6.8538475E+6
+     #References = LogK/DGf: Internal calculation; DHf/DHr: 98zie/jon; S°: 98zie/jon; V°: Default value;
+
+2.000Cl- + 1.000Cr+3 + 1.000H2O  = Cr(OH)Cl2 + 1.000H+
+     -llnl_gamma 3.4
+     log_k    -5.731     
+     delta_h  32.720     #kJ/mol        #76del/hep
+     -analytic 1.7982728E+3  2.8881186E-1  -9.8928557E+4  -6.5549992E+2  5.661331E+6
+     #References = LogK/DGf: 76del/hep; DHf/DHr: 76del/hep; S°: Internal calculation; V°: Default value;
+
+2.000Cr+3 + 2.000H2O  = Cr2(OH)2+4 + 2.000H+
+     -llnl_gamma 11.6
+     log_k    -5.000     
+     #References = LogK/DGf: 87rai/sas;
+     #References = LogK/DGf: 87rai/sas; V°: Default value;
+
+2.000CrO4-2 + 2.000H+  = Cr2O7-2 + 1.000H2O
+     -llnl_gamma 4.7
+     log_k    14.751     
+     delta_h  -3.753     #kJ/mol        #Internal calculation
+     -analytic 1.5673025E+3  2.514521E-1  -8.6785648E+4  -5.6462916E+2  5.3955261E+6
+     #References = LogK/DGf: 04chi; DHf/DHr: Internal calculation; S°: 04chi; Cp: 97asho/sas; V°: 97asho/sas;
+
+3.000Cr+3 + 4.000H2O  = Cr3(OH)4+5 + 4.000H+
+     -llnl_gamma 15.9
+     log_k   -10.750     
+     #References = LogK/DGf: 87rai/sas;
+     #References = LogK/DGf: 87rai/sas; V°: Default value;
+
+1.000Br- + 1.000Cr+3  = CrBr+2
+     -llnl_gamma 5.7
+     log_k    -0.657     
+     delta_h  22.708     #kJ/mol        #76del/hep
+     -analytic 1.1396737E+3  1.8584069E-1  -6.2633207E+4  -4.147693E+2  3.6138545E+6
+     #References = LogK/DGf: Internal calculation; DHf/DHr: 76del/hep; S°: 76del/hep; V°: Default value;
+
+1.000Cl- + 1.000Cr+2  = CrCl+
+     -llnl_gamma 4.1
+     log_k     5.600     
+     delta_h  -20.200    #kJ/mol        #91all/bro
+     -analytic 9.6874977E+2  1.5500587E-1  -5.1412439E+4  -3.5220401E+2  3.0738695E+6
+     #References = LogK/DGf: 91all/bro; DHf/DHr: 91all/bro; S°: Internal calculation; V°: Default value;
+
+1.000Cl- + 1.000Cr+3  = CrCl+2
+     -llnl_gamma 5.7
+     log_k     0.620     
+     delta_h  20.920     #kJ/mol        #64sil/mar
+     -analytic 1.1354893E+3  1.8607048E-1  -6.2019908E+4  -4.1321779E+2  3.5690754E+6
+     #References = LogK/DGf: 64sil/mar; DHf/DHr: 64sil/mar; S°: Internal calculation; V°: Default value;
+
+2.000Cl- + 1.000Cr+3  = CrCl2+
+     -llnl_gamma 4.1
+     log_k    -0.710     
+     delta_h  20.920     #kJ/mol        #64sil/mar
+     -analytic 1.7746314E+3  2.8873337E-1  -9.7134949E+4  -6.4633968E+2  5.6616502E+6
+     #References = LogK/DGf: 64sil/mar; DHf/DHr: 64sil/mar; S°: Internal calculation; V°: Default value;
+
+1.000Cr+3 + 1.000H2PO4-  = CrH2PO4+2
+     -llnl_gamma 5.7
+     log_k     2.549     
+     #References = LogK/DGf: 76bae/mes;
+     #References = LogK/DGf: 76bae/mes; V°: Default value;
+
+1.000Cr+3 + 1.000H2PO4-  = CrHPO4+ + 1.000H+
+     -llnl_gamma 4.1
+     log_k     2.200     
+     #References = LogK/DGf: 71sil/mar;
+     #References = LogK/DGf: 71sil/mar; V°: Default value;
+
+1.000Cr+3 + 1.000H2O  = CrO+ + 2.000H+
+     -llnl_gamma 4.1
+     log_k    -9.841     
+     delta_h  98.557     #kJ/mol        #Internal calculation
+     -analytic 2.6719511E+2  4.3344511E-2  -1.6800539E+4  -9.6449621E+1  4.4876034E+5
+     #References = LogK/DGf: 87rai/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas;
+
+1.000Cr+3 + 2.000H2O  = CrO2- + 4.000H+
+     -llnl_gamma 3.6
+     log_k   -27.652     
+     delta_h  203.812    #kJ/mol        #Internal calculation
+     -analytic -1.4181637E+2  -2.4795424E-2  -8.8480997E+2  5.371086E+1  -7.4486152E+5
+     #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas;
+
+1.000Cl- + 1.000CrO4-2 + 2.000H+  = CrO3Cl- + 1.000H2O
+     -llnl_gamma 3.6
+     log_k     8.080     
+     delta_h   5.450     #kJ/mol        #76del/hep
+     -analytic 2.079232E+3  3.3092138E-1  -1.1480449E+5  -7.5273593E+2  6.9190961E+6
+     #References = LogK/DGf: Internal calculation; DHf/DHr: 76del/hep; S°: 76del/hep; V°: Default value;
+
+1.000Cr+2 + 1.000H2O  = CrOH+ + 1.000H+
+     -llnl_gamma 4.1
+     log_k    -5.301     
+     delta_h  30.313     #kJ/mol        #Internal calculation
+     -analytic 3.2728308E+2  5.2421472E-2  -1.8976264E+4  -1.1946254E+2  9.8097547E+5
+     #References = LogK/DGf: 83mic/deb; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97sho/sas;
+
+1.000Cr+3 + 1.000H2O  = CrOH+2 + 1.000H+
+     -llnl_gamma 5.7
+     log_k    -3.571     
+     delta_h  38.068     #kJ/mol        #Internal calculation
+     -analytic 2.3314727E+2  3.6201743E-2  -1.5165555E+4  -8.3278255E+1  8.3740288E+5
+     #References = LogK/DGf: 04chi; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas;
+
+1.000Br- + 1.000Cs+  = CsBr
+     -llnl_gamma 3.4
+     log_k     0.022     
+     delta_h   7.047     #kJ/mol        #97sve/sho
+     -analytic 6.4329231E+2  9.9916955E-2  -3.5069999E+4  -2.3350243E+2  1.9868872E+6
+     #References = LogK/DGf: 97sve/sho; DHf/DHr: Internal calculation; S°: 97sve/sho; Cp: 97sve/sho; V°: 97sve/sho;
+
+1.000Cl- + 1.000Cs+  = CsCl
+     -llnl_gamma 3.4
+     log_k    -0.126     
+     delta_h   9.828     #kJ/mol        #97sve/sho
+     -analytic 5.3671191E+2  8.4468653E-2  -2.9379828E+4  -1.9485009E+2  1.6589284E+6
+     #References = LogK/DGf: 97sve/sho; DHf/DHr: Internal calculation; S°: 97sve/sho; Cp: 97sve/sho; V°: 97sve/sho;
+
+1.000Cs+ + 1.000I-  = CsI
+     -llnl_gamma 3.4
+     log_k     0.982     
+     delta_h  -1.802     #kJ/mol        #97sve/sho
+     -analytic 5.4186384E+2  8.5367942E-2  -2.9035394E+4  -1.9709354E+2  1.6664179E+6
+     #References = LogK/DGf: 97sve/sho; DHf/DHr: Internal calculation; S°: 97sve/sho; Cp: 97sve/sho; V°: 97sve/sho;
+
+1.000Cs+ + 1.000H2O  = CsOH + 1.000H+
+     -llnl_gamma 3.4
+     log_k   -15.678     
+     delta_h  73.808     #kJ/mol        #97asho/sas
+     -analytic 3.1858552E+1  -1.5007639E-4  -4.3079828E+3  -1.2547063E+1  -1.7745211E+5
+     #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas;
+
+1.000Cu+ + 2.000HS-  = Cu(HS)2-
+     -llnl_gamma 3.6
+     log_k    16.880     
+     delta_h  -86.990    #kJ/mol        #01aki/zot
+     -analytic 1.0004589E+3  1.569816E-1  -4.9906901E+4  -3.6323139E+2  3.1822069E+6
+     #References = LogK/DGf: 00pui; DHf/DHr: Internal calculation; S°: 00pui; Cp: 01aki/zot; V°: 01aki/zot;
+
+1.000Cu+2 + 4.000NH3  = Cu(NH3)4+2
+     -llnl_gamma 5.7
+     log_k    12.350     
+     delta_h  -89.045    #kJ/mol        #Internal calculation
+     -analytic 6.5057285E+2  7.6875021E-2  -3.4924021E+4  -2.3104824E+2  2.4629175E+6
+     #References = LogK/DGf: 00pui; DHf/DHr: Internal calculation; S°: 00pui; V°: Default value;
+
+1.000Cu+ + 2.000H2O  = Cu(OH)2- + 2.000H+
+     -llnl_gamma 3.6
+     log_k   -16.183     
+     delta_h  -1.706     #kJ/mol        #Internal calculation
+     -analytic -4.8525575E+2  -8.2823109E-2  2.7721816E+4  1.7070319E+2  -1.9206929E+6
+     #References = LogK/DGf: 95bev/pui; DHf/DHr: Internal calculation; S°: 00pui; Cp: 01aki/zot; V°: 01aki/zot;
+
+2.000Cu+2 + 1.000H2O  = Cu2(OH)+3 + 1.000H+
+     -llnl_gamma 8.2
+     log_k    -6.401     
+     delta_h  24.661     #kJ/mol        #Internal calculation
+     -analytic 6.4115019E+2  1.0512591E-1  -3.5425412E+4  -2.3517192E+2  1.9414761E+6
+     #References = LogK/DGf: 07pow/bro; DHf/DHr: Internal calculation; S°: 97ply/wan; V°: Default value;
+
+2.000Cu+2 + 2.000H2O  = Cu2(OH)2+2 + 2.000H+
+     -llnl_gamma 5.7
+     log_k   -10.432     
+     delta_h  73.916     #kJ/mol        #Internal calculation
+     -analytic 6.5455072E+2  1.052044E-1  -3.8383385E+4  -2.3821514E+2  1.9411569E+6
+     #References = LogK/DGf: 07pow/bro; DHf/DHr: Internal calculation; S°: 97ply/wan; V°: Default value;
+
+2.000Cu+ + 3.000HS-  = Cu2S(HS)2-2 + 1.000H+
+     -llnl_gamma 4.7
+     log_k    29.300     
+     delta_h -227.532    #kJ/mol        #Internal calculation
+     -analytic 2.3103904E+3  3.4433386E-1  -1.1328616E+5  -8.4148785E+2  6.9707492E+6
+     #References = LogK/DGf: 00pui; DHf/DHr: Internal calculation; S°: 00pui; V°: Default value;
+
+3.000Cu+2 + 4.000H2O  = Cu3(OH)4+2 + 4.000H+
+     -llnl_gamma 5.7
+     log_k   -21.104     
+     delta_h  109.827    #kJ/mol        #Internal calculation
+     -analytic 9.6115092E+2  1.578851E-1  -5.6844365E+4  -3.5217063E+2  2.9114161E+6
+     #References = LogK/DGf: 07pow/bro; DHf/DHr: Internal calculation; S°: 97ply/wan; V°: Default value;
+
+1.000H2AsO4- + 1.000Cu+2  = CuAsO4- + 2.000H+
+     -llnl_gamma 3.6
+     log_k    -9.325     
+     delta_h  76.057     #kJ/mol        #Internal calculation
+     -analytic 2.626073E+2  3.5516884E-2  -1.4171376E+4  -9.5619907E+1  1.4350145E+5
+     #References = LogK/DGf: 07mar/acc; DHf/DHr: Internal calculation; S°: 07mar/acc; Cp: 07mar/acc; V°: 07mar/acc;
+
+1.000Cl- + 1.000Cu+2  = CuCl+
+     -llnl_gamma 4.1
+     log_k     0.830     
+     delta_h   6.359     #kJ/mol        #Internal calculation
+     -analytic 8.3390521E+2  1.3507993E-1  -4.6804817E+4  -3.0257864E+2  2.8753437E+6
+     #References = LogK/DGf: 07pow/bro; DHf/DHr: Internal calculation; S°: 00pui; Cp: 97sve/sho; V°: 97sve/sho;
+
+1.000Cl- + 1.000Cu+  = CuCl
+     -llnl_gamma 3.4
+     log_k     3.601     
+     delta_h  -11.542    #kJ/mol        #Internal calculation
+     -analytic 6.9681754E+2  1.1145523E-1  -3.6152723E+4  -2.5390211E+2  2.051111E+6
+     #References = LogK/DGf: 01aki/zot; DHf/DHr: Internal calculation; S°: 01aki/zot; Cp: 01aki/zot; V°: 01aki/zot;
+
+2.000Cl- + 1.000Cu+2  = CuCl2
+     -llnl_gamma 3.4
+     log_k     0.600     
+     delta_h  13.649     #kJ/mol        #Internal calculation
+     -analytic 1.6510546E+3  2.6756367E-1  -9.2495163E+4  -5.9955609E+2  5.650422E+6
+     #References = LogK/DGf: 07pow/bro; DHf/DHr: Internal calculation; S°: 00pui; Cp: 97sve/sho; V°: 97sve/sho;
+
+2.000Cl- + 1.000Cu+  = CuCl2-
+     -llnl_gamma 3.6
+     log_k     4.813     
+     delta_h  -1.390     #kJ/mol        #Internal calculation
+     -analytic 9.3079385E+2  1.494387E-1  -4.9495748E+4  -3.3804517E+2  2.8396488E+6
+     #References = LogK/DGf: 01aki/zot; DHf/DHr: Internal calculation; S°: 01aki/zot; Cp: 01aki/zot; V°: 01aki/zot;
+
+3.000Cl- + 1.000Cu+2  = CuCl3-
+     -llnl_gamma 3.6
+     log_k    -1.280     
+     delta_h  21.876     #kJ/mol        #Internal calculation
+     -analytic 1.6530252E+3  2.6875422E-1  -9.5507799E+4  -5.9904871E+2  6.0631898E+6
+     #References = LogK/DGf: 00pui; DHf/DHr: Internal calculation; S°: 00pui; Cp: 97sve/sho; V°: 97sve/sho;
+
+3.000Cl- + 1.000Cu+  = CuCl3-2
+     -llnl_gamma 4.7
+     log_k     4.593     
+     delta_h  -24.914    #kJ/mol        #Internal calculation
+     -analytic 8.1933075E+2  1.3272212E-1  -4.2717224E+4  -2.9893016E+2  2.5466317E+6
+     #References = LogK/DGf: 05liu/mcp; DHf/DHr: Internal calculation; S°: 05liu/mcp; Cp: 05liu/mcp; V°: 05liu/mcp;
+
+4.000Cl- + 1.000Cu+2  = CuCl4-2
+     -llnl_gamma 4.7
+     log_k    -3.980     
+     delta_h  27.657     #kJ/mol        #Internal calculation
+     -analytic 1.646818E+3  2.6794805E-1  -9.7852707E+4  -5.9597E+2  6.4182616E+6
+     #References = LogK/DGf: 00pui; DHf/DHr: Internal calculation; S°: 00pui; Cp: 97sve/sho; V°: 97sve/sho;
+
+1.000HCO3- + 1.000Cu+2  = CuCO3 + 1.000H+
+     -llnl_gamma 3.4
+     log_k    -3.560     
+     delta_h  14.258     #kJ/mol        #Internal calculation
+     -analytic 9.9493512E+2  1.4805212E-1  -5.3947175E+4  -3.6147969E+2  2.9122183E+6
+     #References = LogK/DGf: 07pow/bro; DHf/DHr: Internal calculation; S°: 00pui; V°: Default value;
+
+1.000Cu+2 + 1.000F-  = CuF+
+     -llnl_gamma 4.1
+     log_k     1.580     
+     delta_h  12.707     #kJ/mol        #Internal calculation
+     -analytic 9.0349106E+2  1.4391531E-1  -5.1152201E+4  -3.2670735E+2  3.1256667E+6
+     #References = LogK/DGf: 00pui; DHf/DHr: Internal calculation; S°: 00pui; Cp: 97sve/sho; V°: 97sve/sho;
+
+1.000H2AsO3- + 1.000Cu+2  = CuH2AsO3+
+     -llnl_gamma 4.1
+     log_k     7.054     
+     delta_h  -46.255    #kJ/mol        #Internal calculation
+     -analytic 6.4048192E+2  9.7286724E-2  -3.1510789E+4  -2.3336288E+2  1.8396788E+6
+     #References = LogK/DGf: 07mar/acc; DHf/DHr: Internal calculation; S°: 07mar/acc; Cp: 07mar/acc; V°: 07mar/acc;
+
+1.000H2AsO4- + 1.000Cu+2  = CuH2AsO4+
+     -llnl_gamma 4.1
+     log_k     1.760     
+     delta_h  -10.919    #kJ/mol        #Internal calculation
+     -analytic 8.3708326E+2  1.3054379E-1  -4.6267199E+4  -3.0355991E+2  2.8512706E+6
+     #References = LogK/DGf: 07mar/acc; DHf/DHr: Internal calculation; S°: 07mar/acc; Cp: 07mar/acc; V°: 07mar/acc;
+
+1.000Cu+ + 1.000H2PO4-  = CuH2PO4
+     -llnl_gamma 3.4
+     log_k     0.870     
+     delta_h   0.072     #kJ/mol        #Internal calculation
+     -analytic 7.5823266E+2  1.1422352E-1  -4.0572596E+4  -2.7506552E+2  2.2485098E+6
+     #References = LogK/DGf: 00pui; DHf/DHr: Internal calculation; S°: 00pui; V°: Default value;
+
+1.000Cu+2 + 1.000H2PO4-  = CuH2PO4+
+     -llnl_gamma 4.1
+     log_k     1.140     
+     delta_h  -5.145     #kJ/mol        #Internal calculation
+     -analytic 8.9465245E+2  1.4956644E-1  -4.8398894E+4  -3.2681514E+2  2.9252836E+6
+     #References = LogK/DGf: 00pui; DHf/DHr: Internal calculation; V°: Default value;
+
+1.000H2AsO4- + 1.000Cu+2  = CuHAsO4 + 1.000H+
+     -llnl_gamma 3.4
+     log_k    -3.241     
+     delta_h   4.151     #kJ/mol        #Internal calculation
+     -analytic 9.0174376E+2  1.4276292E-1  -4.7805103E+4  -3.3001007E+2  2.6115411E+6
+     #References = LogK/DGf: 07mar/acc; DHf/DHr: Internal calculation; S°: 07mar/acc; Cp: 07mar/acc; V°: 07mar/acc;
+
+1.000HCO3- + 1.000Cu+2  = CuHCO3+
+     -llnl_gamma 4.1
+     log_k     1.840     
+     delta_h   8.599     #kJ/mol        #Internal calculation
+     -analytic 8.9894018E+2  1.4805212E-1  -4.9182002E+4  -3.2696172E+2  2.9122183E+6
+     #References = LogK/DGf: 07pow/bro; DHf/DHr: Internal calculation; S°: 00pui; V°: Default value;
+
+1.000Cu+2 + 1.000H2PO4-  = CuHPO4 + 1.000H+
+     -llnl_gamma 3.4
+     log_k    -3.960     
+     delta_h  18.003     #kJ/mol        #Internal calculation
+     -analytic 9.8806398E+2  1.4956644E-1  -5.38128E+4  -3.5928849E+2  2.9252836E+6
+     #References = LogK/DGf: 07pow/bro; DHf/DHr: Internal calculation; S°: 00pui; V°: Default value;
+
+1.000Cu+ + 1.000HS-  = CuHS
+     -llnl_gamma 3.4
+     log_k    13.020     
+     delta_h  -49.570    #kJ/mol        #Internal calculation
+     -analytic 7.2535776E+2  1.1352028E-1  -3.5911324E+4  -2.6273887E+2  2.168426E+6
+     #References = LogK/DGf: 00pui; DHf/DHr: Internal calculation; S°: 01aki/zot; Cp: 01aki/zot; V°: 01aki/zot;
+
+1.000Cu+2 + 1.000NO2-  = CuNO2+
+     -llnl_gamma 4.1
+     log_k     1.960     
+     delta_h  -5.953     #kJ/mol        #Internal calculation
+     -analytic 9.1084088E+2  1.4749476E-1  -4.978949E+4  -3.3134417E+2  3.0248528E+6
+     #References = LogK/DGf: 00pui; DHf/DHr: Internal calculation; S°: 00pui; V°: Default value;
+
+1.000Cu+2 + 1.000NO3-  = CuNO3+
+     -llnl_gamma 4.1
+     log_k     0.500     
+     delta_h  -7.587     #kJ/mol        #Internal calculation
+     -analytic 8.7787692E+2  1.4269939E-1  -4.7836804E+4  -3.2011231E+2  2.8996803E+6
+     #References = LogK/DGf: 00pui; DHf/DHr: Internal calculation; S°: 00pui; V°: Default value;
+
+1.000Cu+2 + 1.000H2O  = CuO + 2.000H+
+     -llnl_gamma 3.4
+     log_k   -16.201     
+     delta_h  85.087     #kJ/mol        #Internal calculation
+     -analytic -8.7149135E+1  -1.3485807E-2  1.1918581E+3  3.0620115E+1  -4.2633991E+5
+     #References = LogK/DGf: 07pow/bro; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas;
+
+1.000Cu+2 + 2.000H2O  = CuO2-2 + 4.000H+
+     -llnl_gamma 4.7
+     log_k   -39.742     
+     delta_h  178.319    #kJ/mol        #Internal calculation
+     -analytic -9.8990166E+2  -1.6461176E-1  4.5503226E+4  3.5779639E+2  -3.4422913E+6
+     #References = LogK/DGf: 07pow/bro; DHf/DHr: Internal calculation; S°: 97ply/wan; Cp: 97asho/sas; V°: 97asho/sas;
+
+1.000Cu+2 + 1.000H2O  = CuOH+ + 1.000H+
+     -llnl_gamma 4.1
+     log_k    -7.951     
+     delta_h  50.497     #kJ/mol        #Internal calculation
+     -analytic 2.0602498E+2  3.0281135E-2  -1.3784298E+4  -7.4298786E+1  6.2900562E+5
+     #References = LogK/DGf: 07pow/bro; DHf/DHr: Internal calculation; S°: 97ply/wan; Cp: 97asho/sas; V°: 97asho/sas;
+
+1.000Cu+ + 1.000H2O  = CuOH + 1.000H+
+     -llnl_gamma 3.4
+     log_k   -11.555     
+     delta_h  100.371    #kJ/mol        #Internal calculation
+     -analytic -4.1481835E+2  -3.801405E-2  2.4684244E+4  1.4405042E+2  -2.190106E+6
+     #References = LogK/DGf: 95bev/pui; DHf/DHr: Internal calculation; S°: 00pui; Cp: 01aki/zot; V°: 01aki/zot;
+
+1.000Cu+2 + 1.000SO4-2  = CuSO4
+     -llnl_gamma 3.4
+     log_k     2.350     
+     delta_h   7.300     #kJ/mol        #07pow/bro
+     -analytic 1.7631488E+3  2.7073722E-1  -9.6741388E+4  -6.3863896E+2  5.6201604E+6
+     #References = LogK/DGf: 07pow/bro; DHf/DHr: 07pow/bro; S°: Internal calculation; V°: Default value;
+
+1.000Cl- + 1.000Dy+3  = DyCl+2
+     -llnl_gamma 5.7
+     log_k     0.248     
+     delta_h  13.769     #kJ/mol        #95haa/sho
+     -analytic 8.3240482E+2  1.3607074E-1  -4.72526E+4  -3.0188268E+2  2.911125E+6
+     #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho;
+
+2.000Cl- + 1.000Dy+3  = DyCl2+
+     -llnl_gamma 4.1
+     log_k    -0.018     
+     delta_h  17.245     #kJ/mol        #95haa/sho
+     -analytic 1.6092072E+3  2.6228525E-1  -8.9639636E+4  -5.8502132E+2  5.4069277E+6
+     #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho;
+
+3.000Cl- + 1.000Dy+3  = DyCl3
+     -llnl_gamma 3.4
+     log_k    -0.429     
+     delta_h   8.709     #kJ/mol        #95haa/sho
+     -analytic 2.3531558E+3  3.829353E-1  -1.2811742E+5  -8.5790436E+2  7.5362961E+6
+     #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho;
+
+4.000Cl- + 1.000Dy+3  = DyCl4-
+     -llnl_gamma 3.6
+     log_k    -0.841     
+     delta_h  -14.298    #kJ/mol        #95haa/sho
+     -analytic 2.2301534E+3  3.6216901E-1  -1.1943024E+5  -8.1506523E+2  6.9711425E+6
+     #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho;
+
+1.000HCO3- + 1.000Dy+3  = DyCO3+ + 1.000H+
+     -llnl_gamma 4.1
+     log_k    -2.316     
+     delta_h  -7.263     #kJ/mol        #95haa/sho
+     -analytic 7.3151175E+2  1.1889994E-1  -3.6613025E+4  -2.6980602E+2  1.8792518E+6
+     #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho;
+
+1.000Dy+3 + 1.000F-  = DyF+2
+     -llnl_gamma 5.7
+     log_k     4.702     
+     delta_h  23.183     #kJ/mol        #95haa/sho
+     -analytic 9.2537808E+2  1.4948246E-1  -5.2430454E+4  -3.3346772E+2  3.1781321E+6
+     #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho;
+
+1.000Dy+3 + 2.000F-  = DyF2+
+     -llnl_gamma 4.1
+     log_k     8.231     
+     delta_h  12.519     #kJ/mol        #95haa/sho
+     -analytic 1.7736739E+3  2.8506069E-1  -9.8272375E+4  -6.4162369E+2  5.9406617E+6
+     #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho;
+
+1.000Dy+3 + 3.000F-  = DyF3
+     -llnl_gamma 3.4
+     log_k    10.880     
+     delta_h  -12.087    #kJ/mol        #95haa/sho
+     -analytic 2.6024499E+3  4.1812618E-1  -1.4078655E+5  -9.4495822E+2  8.374077E+6
+     #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho;
+
+1.000Dy+3 + 4.000F-  = DyF4-
+     -llnl_gamma 3.6
+     log_k    13.016     
+     delta_h  -57.465    #kJ/mol        #95haa/sho
+     -analytic 2.6223269E+3  4.1563229E-1  -1.3980488E+5  -9.5321842E+2  8.3873693E+6
+     #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho;
+
+1.000Dy+3 + 1.000H2PO4-  = DyH2PO4+2
+     -llnl_gamma 5.7
+     log_k     0.963     
+     delta_h  -7.629     #kJ/mol        #95haa/sho
+     -analytic 8.6571276E+2  1.3816756E-1  -4.9784606E+4  -3.1346556E+2  3.2609892E+6
+     #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho;
+
+1.000HCO3- + 1.000Dy+3  = DyHCO3+2
+     -llnl_gamma 5.7
+     log_k     1.716     
+     delta_h   7.024     #kJ/mol        #95haa/sho
+     -analytic 8.7431568E+2  1.400267E-1  -5.0541461E+4  -3.1574276E+2  3.2404154E+6
+     #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho;
+
+1.000Dy+3 + 1.000NO3-  = DyNO3+2
+     -llnl_gamma 5.7
+     log_k     0.141     
+     delta_h  -30.398    #kJ/mol        #95haa/sho
+     -analytic 7.9613206E+2  1.2634232E-1  -4.5042889E+4  -2.8965026E+2  3.0344417E+6
+     #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho;
+
+1.000Dy+3 + 1.000H2O  = DyO+ + 2.000H+
+     -llnl_gamma 4.1
+     log_k   -16.111     
+     delta_h  145.698    #kJ/mol        #95haa/sho
+     -analytic 2.2134729E+2  3.5633866E-2  -1.5304395E+4  -7.9858383E+1  7.5843612E+4
+     #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho;
+
+1.000Dy+3 + 2.000H2O  = DyO2- + 4.000H+
+     -llnl_gamma 3.6
+     log_k   -33.468     
+     delta_h  253.849    #kJ/mol        #95haa/sho
+     -analytic -1.5670382E+2  -2.9389413E-2  5.8222508E+2  5.8571782E+1  -1.3232983E+6
+     #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho;
+
+1.000Dy+3 + 2.000H2O  = DyO2H + 3.000H+
+     -llnl_gamma 3.4
+     log_k   -24.818     
+     delta_h  217.576    #kJ/mol        #95haa/sho
+     -analytic 2.6362394E+2  3.8631017E-2  -1.8018305E+4  -9.5260401E+1  -3.3875445E+5
+     #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho;
+
+1.000Dy+3 + 1.000H2O  = DyOH+2 + 1.000H+
+     -llnl_gamma 5.7
+     log_k    -7.828     
+     delta_h  79.083     #kJ/mol        #95haa/sho
+     -analytic 1.6882254E+2  2.5734929E-2  -1.198771E+4  -5.9863348E+1  3.5660503E+5
+     #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho;
+
+1.000Dy+3 + 1.000SO4-2  = DySO4+
+     -llnl_gamma 4.1
+     log_k     3.723     
+     delta_h  19.765     #kJ/mol        #95haa/sho
+     -analytic 1.6458326E+3  2.6071025E-1  -8.928871E+4  -5.9710723E+2  5.079193E+6
+     #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho;
+
+1.000Cl- + 1.000Er+3  = ErCl+2
+     -llnl_gamma 5.7
+     log_k     0.321     
+     delta_h  12.603     #kJ/mol        #95haa/sho
+     -analytic 8.2676712E+2  1.3504078E-1  -4.67563E+4  -2.9993639E+2  2.8700137E+6
+     #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho;
+
+2.000Cl- + 1.000Er+3  = ErCl2+
+     -llnl_gamma 4.1
+     log_k    -0.018     
+     delta_h  15.374     #kJ/mol        #95haa/sho
+     -analytic 1.5960588E+3  2.5983481E-1  -8.8470728E+4  -5.8051678E+2  5.3013509E+6
+     #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho;
+
+3.000Cl- + 1.000Er+3  = ErCl3
+     -llnl_gamma 3.4
+     log_k    -0.429     
+     delta_h   5.091     #kJ/mol        #95haa/sho
+     -analytic 2.3306175E+3  3.7922048E-1  -1.2590783E+5  -8.504052E+2  7.3299428E+6
+     #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho;
+
+4.000Cl- + 1.000Er+3  = ErCl4-
+     -llnl_gamma 3.6
+     log_k    -0.841     
+     delta_h  -20.785    #kJ/mol        #95haa/sho
+     -analytic 2.1932191E+3  3.5535427E-1  -1.1596956E+5  -8.0257333E+2  6.6554384E+6
+     #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho;
+
+1.000HCO3- + 1.000Er+3  = ErCO3+ + 1.000H+
+     -llnl_gamma 4.1
+     log_k    -2.169     
+     delta_h  -8.973     #kJ/mol        #95haa/sho
+     -analytic 7.3934469E+2  1.1995466E-1  -3.6987359E+4  -2.7265916E+2  1.9072191E+6
+     #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho;
+
+1.000Er+3 + 1.000F-  = ErF+2
+     -llnl_gamma 5.7
+     log_k     4.775     
+     delta_h  24.137     #kJ/mol        #95haa/sho
+     -analytic 9.2008982E+2  1.4857189E-1  -5.2017464E+4  -3.3155023E+2  3.133967E+6
+     #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho;
+
+1.000Er+3 + 2.000F-  = ErF2+
+     -llnl_gamma 4.1
+     log_k     8.377     
+     delta_h  13.054     #kJ/mol        #95haa/sho
+     -analytic 1.7618166E+3  2.8294036E-1  -9.7221306E+4  -6.3744761E+2  5.8319659E+6
+     #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho;
+
+1.000Er+3 + 3.000F-  = ErF3
+     -llnl_gamma 3.4
+     log_k    11.026     
+     delta_h  -12.424    #kJ/mol        #95haa/sho
+     -analytic 2.5806326E+3  4.1441135E-1  -1.3874827E+5  -9.3745897E+2  8.1677234E+6
+     #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho;
+
+1.000Er+3 + 4.000F-  = ErF4-
+     -llnl_gamma 3.6
+     log_k    13.236     
+     delta_h  -60.342    #kJ/mol        #95haa/sho
+     -analytic 2.6019304E+3  4.1141589E-1  -1.3733497E+5  -9.4648565E+2  8.1144297E+6
+     #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho;
+
+1.000Er+3 + 1.000H2PO4-  = ErH2PO4+2
+     -llnl_gamma 5.7
+     log_k     1.037     
+     delta_h  -9.794     #kJ/mol        #95haa/sho
+     -analytic 8.605117E+2  1.3715286E-1  -4.9285741E+4  -3.1171805E+2  3.2236187E+6
+     #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho;
+
+1.000HCO3- + 1.000Er+3  = ErHCO3+2
+     -llnl_gamma 5.7
+     log_k     1.789     
+     delta_h   4.984     #kJ/mol        #95haa/sho
+     -analytic 8.6599887E+2  1.3856721E-1  -4.9872667E+4  -3.1286569E+2  3.1926771E+6
+     #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho;
+
+1.000Er+3 + 1.000NO3-  = ErNO3+2
+     -llnl_gamma 5.7
+     log_k     0.141     
+     delta_h  -33.891    #kJ/mol        #95haa/sho
+     -analytic 7.9270518E+2  1.2553468E-1  -4.4610395E+4  -2.8862531E+2  3.0060762E+6
+     #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho;
+
+1.000Er+3 + 1.000H2O  = ErO+ + 2.000H+
+     -llnl_gamma 4.1
+     log_k   -15.964     
+     delta_h  143.738    #kJ/mol        #95haa/sho
+     -analytic 2.2763044E+2  3.6632863E-2  -1.5948969E+4  -8.1967483E+1  1.5996727E+5
+     #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho;
+
+1.000Er+3 + 2.000H2O  = ErO2- + 4.000H+
+     -llnl_gamma 3.6
+     log_k   -32.588     
+     delta_h  246.957    #kJ/mol        #95haa/sho
+     -analytic -1.5372142E+2  -2.8947515E-2  6.8194187E+1  5.7811757E+1  -1.2015005E+6
+     #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho;
+
+1.000Er+3 + 2.000H2O  = ErO2H + 3.000H+
+     -llnl_gamma 3.4
+     log_k   -24.305     
+     delta_h  213.151    #kJ/mol        #95haa/sho
+     -analytic 2.8747002E+2  4.269491E-2  -1.9686474E+4  -1.0371082E+2  -1.6448388E+5
+     #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho;
+
+1.000Er+3 + 1.000H2O  = ErOH+2 + 1.000H+
+     -llnl_gamma 5.7
+     log_k    -7.755     
+     delta_h  77.916     #kJ/mol        #95haa/sho
+     -analytic 1.7672529E+2  2.6971445E-2  -1.2734861E+4  -6.2551071E+1  4.418032E+5
+     #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho;
+
+1.000Er+3 + 1.000SO4-2  = ErSO4+
+     -llnl_gamma 4.1
+     log_k     3.649     
+     delta_h  20.059     #kJ/mol        #95haa/sho
+     -analytic 1.6363856E+3  2.5910227E-1  -8.883243E+4  -5.9363228E+2  5.0546786E+6
+     #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho;
+
+1.000Cl- + 1.000Eu+2  = EuCl+
+     -llnl_gamma 4.1
+     log_k     0.321     
+     delta_h   8.611     #kJ/mol        #95haa/sho
+     -analytic 8.7689106E+2  1.4309214E-1  -5.0463111E+4  -3.1771985E+2  3.2177901E+6
+     #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho;
+
+1.000Cl- + 1.000Eu+3  = EuCl+2
+     -llnl_gamma 5.7
+     log_k     0.321     
+     delta_h  13.850     #kJ/mol        #95haa/sho
+     -analytic 8.238151E+2  1.3443343E-1  -4.6518539E+4  -2.9884573E+2  2.8377358E+6
+     #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho;
+
+2.000Cl- + 1.000Eu+3  = EuCl2+
+     -llnl_gamma 4.1
+     log_k    -0.018     
+     delta_h  18.617     #kJ/mol        #95haa/sho
+     -analytic 1.5865848E+3  2.5819383E-1  -8.7692605E+4  -5.7710225E+2  5.2039588E+6
+     #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho;
+
+2.000Cl- + 1.000Eu+2  = EuCl2
+     -llnl_gamma 3.4
+     log_k     1.229     
+     delta_h   5.891     #kJ/mol        #95haa/sho
+     -analytic 1.6456329E+3  2.6723309E-1  -9.4211704E+4  -5.9644348E+2  6.0241509E+6
+     #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho;
+
+3.000Cl- + 1.000Eu+3  = EuCl3
+     -llnl_gamma 3.4
+     log_k    -0.429     
+     delta_h  11.329     #kJ/mol        #95haa/sho
+     -analytic 2.3076256E+3  3.7460572E-1  -1.2432252E+5  -8.4187845E+2  7.1478641E+6
+     #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho;
+
+3.000Cl- + 1.000Eu+2  = EuCl3-
+     -llnl_gamma 3.6
+     log_k     1.989     
+     delta_h  -3.227     #kJ/mol        #95haa/sho
+     -analytic 1.8618067E+3  3.0434429E-1  -1.0853988E+5  -6.7402E+2  7.227534E+6
+     #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho;
+
+4.000Cl- + 1.000Eu+3  = EuCl4-
+     -llnl_gamma 3.6
+     log_k    -0.841     
+     delta_h  -9.682     #kJ/mol        #95haa/sho
+     -analytic 2.1620221E+3  3.5015112E-1  -1.1348436E+5  -7.9130159E+2  6.3462481E+6
+     #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho;
+
+4.000Cl- + 1.000Eu+2  = EuCl4-2
+     -llnl_gamma 4.7
+     log_k     2.824     
+     delta_h  -19.999    #kJ/mol        #95haa/sho
+     -analytic 1.916995E+3  3.1639231E-1  -1.1392685E+5  -6.9342232E+2  7.9503781E+6
+     #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho;
+
+1.000HCO3- + 1.000Eu+3  = EuCO3+ + 1.000H+
+     -llnl_gamma 4.1
+     log_k    -2.389     
+     delta_h  -6.221     #kJ/mol        #95haa/sho
+     -analytic 7.2456116E+2  1.1771798E-1  -3.6310087E+4  -2.6720946E+2  1.8604618E+6
+     #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho;
+
+1.000Eu+2 + 1.000F-  = EuF+
+     -llnl_gamma 4.1
+     log_k    -1.382     
+     delta_h  17.118     #kJ/mol        #95haa/sho
+     -analytic 9.0224383E+2  1.4533312E-1  -5.267501E+4  -3.2649187E+2  3.3422662E+6
+     #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho;
+
+1.000Eu+3 + 1.000F-  = EuF+2
+     -llnl_gamma 5.7
+     log_k     4.482     
+     delta_h  23.440     #kJ/mol        #95haa/sho
+     -analytic 9.1671907E+2  1.4780499E-1  -5.1730846E+4  -3.3048004E+2  3.1070113E+6
+     #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho;
+
+1.000Eu+3 + 2.000F-  = EuF2+
+     -llnl_gamma 4.1
+     log_k     7.791     
+     delta_h  14.031     #kJ/mol        #95haa/sho
+     -analytic 1.7496003E+3  2.8072103E-1  -9.629607E+4  -6.3330131E+2  5.7367301E+6
+     #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho;
+
+1.000Eu+2 + 2.000F-  = EuF2
+     -llnl_gamma 3.4
+     log_k    -2.031     
+     delta_h  17.703     #kJ/mol        #95haa/sho
+     -analytic 1.8014906E+3  2.9000867E-1  -1.0370843E+5  -6.5304643E+2  6.5578913E+6
+     #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho;
+
+1.000Eu+3 + 3.000F-  = EuF3
+     -llnl_gamma 3.4
+     log_k    10.293     
+     delta_h  -9.114     #kJ/mol        #95haa/sho
+     -analytic 2.5563965E+3  4.0979671E-1  -1.3701018E+5  -9.2893272E+2  7.9856509E+6
+     #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho;
+
+1.000Eu+2 + 3.000F-  = EuF3-
+     -llnl_gamma 3.6
+     log_k    -2.461     
+     delta_h   3.810     #kJ/mol        #95haa/sho
+     -analytic 1.8653631E+3  3.0178367E-1  -1.1030823E+5  -6.7525371E+2  7.3822715E+6
+     #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho;
+
+1.000Eu+3 + 4.000F-  = EuF4-
+     -llnl_gamma 3.6
+     log_k    12.283     
+     delta_h  -52.158    #kJ/mol        #95haa/sho
+     -analytic 2.5367016E+3  4.0101664E-1  -1.3298926E+5  -9.2331586E+2  7.7116295E+6
+     #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho;
+
+1.000Eu+2 + 4.000F-  = EuF4-2
+     -llnl_gamma 4.7
+     log_k    -2.743     
+     delta_h  -37.366    #kJ/mol        #95haa/sho
+     -analytic 2.0277848E+3  3.2467665E-1  -1.2234194E+5  -7.3335734E+2  8.6805463E+6
+     #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho;
+
+1.000Eu+3 + 1.000H2PO4-  = EuH2PO4+2
+     -llnl_gamma 5.7
+     log_k     1.037     
+     delta_h  -6.925     #kJ/mol        #95haa/sho
+     -analytic 8.5703543E+2  1.3656607E-1  -4.9058459E+4  -3.1037682E+2  3.185406E+6
+     #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho;
+
+1.000HCO3- + 1.000Eu+3  = EuHCO3+2
+     -llnl_gamma 5.7
+     log_k     1.642     
+     delta_h   8.441     #kJ/mol        #95haa/sho
+     -analytic 8.6818797E+2  1.3879631E-1  -4.9995692E+4  -3.1358177E+2  3.1731665E+6
+     #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho;
+
+1.000Eu+3 + 1.000NO3-  = EuNO3+2
+     -llnl_gamma 5.7
+     log_k     0.874     
+     delta_h  -32.212    #kJ/mol        #95haa/sho
+     -analytic 7.8646976E+2  1.2464808E-1  -4.4100868E+4  -2.8615161E+2  2.9529873E+6
+     #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho;
+
+1.000Eu+3 + 1.000H2O  = EuO+ + 2.000H+
+     -llnl_gamma 4.1
+     log_k   -16.331     
+     delta_h  148.075    #kJ/mol        #95haa/sho
+     -analytic 2.2765249E+2  3.6505777E-2  -1.5847506E+4  -8.2011819E+1  1.0829636E+5
+     #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho;
+
+1.000Eu+3 + 2.000H2O  = EuO2- + 4.000H+
+     -llnl_gamma 3.6
+     log_k   -34.494     
+     delta_h  261.329    #kJ/mol        #95haa/sho
+     -analytic -1.5920807E+2  -2.9821979E-2  4.7543806E+2  5.9502961E+1  -1.353429E+6
+     #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho;
+
+1.000Eu+3 + 2.000H2O  = EuO2H + 3.000H+
+     -llnl_gamma 3.4
+     log_k   -25.405     
+     delta_h  222.296    #kJ/mol        #95haa/sho
+     -analytic 3.7116681E+2  5.628658E-2  -2.3756441E+4  -1.3463576E+2  -4.6802414E+4
+     #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho;
+
+1.000Eu+3 + 1.000H2O  = EuOH+2 + 1.000H+
+     -llnl_gamma 5.7
+     log_k    -7.901     
+     delta_h  80.374     #kJ/mol        #95haa/sho
+     -analytic 1.7258446E+2  2.6194621E-2  -1.2357342E+4  -6.1092439E+1  3.8405339E+5
+     #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho;
+
+1.000Eu+3 + 1.000SO4-2  = EuSO4+
+     -llnl_gamma 4.1
+     log_k     3.723     
+     delta_h  20.264     #kJ/mol        #95haa/sho
+     -analytic 1.6444036E+3  2.6037942E-1  -8.9254214E+4  -5.9652657E+2  5.076988E+6
+     #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho;
+
+2.000HCO3- + 1.000Fe+3  = Fe(CO3)2- + 2.000H+
+     -llnl_gamma 3.6
+     log_k    -1.053     
+     #References = LogK/DGf: 04chi;
+     #References = LogK/DGf: 04chi; V°: Default value;
+
+2.000HCO3- + 1.000Fe+2  = Fe(CO3)2-2 + 2.000H+
+     -llnl_gamma 4.7
+     log_k   -13.690     
+     delta_h  -10.380    #kJ/mol        #Internal calculation
+     -analytic 1.6792207E+3  2.4368936E-1  -8.998357E+4  -6.1370379E+2  4.8722193E+6
+     #References = LogK/DGf: 17bbla; DHf/DHr: Internal calculation; S°: 17bbla; V°: Default value;
+
+1.000Fe+2 + 2.000HS-  = Fe(HS)2
+     -llnl_gamma 3.4
+     log_k     6.450     
+     delta_h  -36.849    #kJ/mol        #Internal calculation
+     -analytic 1.6097764E+3  2.5928073E-1  -8.6157617E+4  -5.8625727E+2  5.2445791E+6
+     #References = LogK/DGf: 99dav/phi; DHf/DHr: Internal calculation; S°: 17bbla; V°: Default value;
+
+1.000Fe+3 + 4.000H2O  = Fe(OH)4- + 4.000H+
+     -llnl_gamma 3.6
+     log_k   -21.604     
+     delta_h  144.982    #kJ/mol        #Internal calculation
+     -analytic -3.5412445E+2  -3.3996622E-2  1.7227197E+4  1.2318536E+2  -1.7723537E+6
+     #References = LogK/DGf: 76bae/mes; DHf/DHr: Internal calculation; S°: 99dia/sch; Cp: 99dia/sch; V°: 99dia/sch;
+
+2.000Fe+3 + 2.000H2O  = Fe2(OH)2+4 + 2.000H+
+     -llnl_gamma 11.6
+     log_k    -2.922     
+     delta_h  56.480     #kJ/mol        #76bae/mes
+     -analytic 9.8561666E+2  1.5463064E-1  -5.3189669E+4  -3.5798472E+2  2.628317E+6
+     #References = LogK/DGf: 07ste; DHf/DHr: 76bae/mes; S°: Internal calculation; V°: Default value;
+
+1.000H2AsO4- + 1.000Fe+3  = FeAsO4 + 2.000H+
+     -llnl_gamma 3.4
+     log_k    -4.427     
+     delta_h  42.544     #kJ/mol        #Internal calculation
+     -analytic 7.6691918E+2  1.2863321E-1  -3.6919146E+4  -2.8354416E+2  1.3992875E+6
+     #References = LogK/DGf: 07mar/acc; DHf/DHr: Internal calculation; S°: 07mar/acc; Cp: 07mar/acc; V°: 07mar/acc;
+
+1.000H2AsO4- + 1.000Fe+2  = FeAsO4- + 2.000H+
+     -llnl_gamma 3.6
+     log_k   -10.980     
+     delta_h  85.100     #kJ/mol        #Internal calculation
+     -analytic 2.4918198E+2  3.4099947E-2  -1.3982837E+4  -9.0834371E+1  1.1856173E+5
+     #References = LogK/DGf: 07mar/acc; DHf/DHr: Internal calculation; S°: 07mar/acc; Cp: 07mar/acc; V°: 07mar/acc;
+
+1.000Cl- + 1.000Fe+2  = FeCl+
+     -llnl_gamma 4.1
+     log_k    -0.160     
+     delta_h  21.550     #kJ/mol        #17bbla
+     -analytic 8.1211306E+2  1.3182113E-1  -4.6120838E+4  -2.9423909E+2  2.7725831E+6
+     #References = LogK/DGf: 04chi; DHf/DHr: 17bbla; S°: Internal calculation; Cp: 97sve/sho; V°: 97sve/sho;
+
+1.000Cl- + 1.000Fe+3  = FeCl+2
+     -llnl_gamma 5.7
+     log_k     1.520     
+     delta_h  22.480     #kJ/mol        #17bbla
+     -analytic 8.1445764E+2  1.3244659E-1  -4.5719558E+4  -2.9480872E+2  2.7025839E+6
+     #References = LogK/DGf: 00tag/dia; DHf/DHr: 17bbla; S°: Internal calculation; Cp: 97sve/sho; V°: 97sve/sho;
+
+2.000Cl- + 1.000Fe+3  = FeCl2+
+     -llnl_gamma 4.1
+     log_k     0.700     
+     delta_h  22.180     #kJ/mol        #17bbla
+     -analytic 1.8008911E+3  2.8747526E-1  -9.8236714E+4  -6.5463437E+2  5.6390215E+6
+     #References = LogK/DGf: 17bbla; DHf/DHr: 17bbla; S°: Internal calculation; V°: Default value;
+
+2.000Cl- + 1.000Fe+2  = FeCl2
+     -llnl_gamma 3.4
+     log_k    -1.740     
+     delta_h   9.900     #kJ/mol        #17bbla
+     -analytic 1.6056019E+3  2.6112437E-1  -8.8964588E+4  -5.8478635E+2  5.3521165E+6
+     #References = LogK/DGf: 17bbla; DHf/DHr: 17bbla; S°: Internal calculation; Cp: 97sve/sho; V°: 97sve/sho;
+
+1.000HCO3- + 1.000Fe+3  = FeCO3+ + 1.000H+
+     -llnl_gamma 4.1
+     log_k    -0.607     
+     delta_h  -49.765    #kJ/mol        #Internal calculation
+     -analytic 1.1016241E+3  1.7767788E-1  -5.6871574E+4  -4.0520415E+2  3.3951924E+6
+     #References = LogK/DGf: 04chi; DHf/DHr: Internal calculation; S°: 04chi; V°: Default value;
+
+1.000HCO3- + 1.000Fe+2  = FeCO3 + 1.000H+
+     -llnl_gamma 3.4
+     log_k    -5.140     
+     delta_h  14.400     #kJ/mol        #17bbla
+     -analytic 9.679726E+2  1.4816095E-1  -5.293247E+4  -3.5269522E+2  2.9308987E+6
+     #References = LogK/DGf: 17bbla; DHf/DHr: 17bbla; S°: Internal calculation; V°: Default value;
+
+1.000HCO3- + 1.000Fe+2 + 1.000H2O  = FeCO3OH- + 2.000H+
+     -llnl_gamma 3.6
+     log_k   -14.358     
+     #References = LogK/DGf: 04chi;
+     #References = LogK/DGf: 04chi; V°: Default value;
+
+1.000CrO4-2 + 1.000Fe+3  = FeCrO4+
+     -llnl_gamma 4.1
+     log_k     7.800     
+     delta_h  19.100     #kJ/mol        #96bbar/pal
+     -analytic 1.8409988E+3  2.9366224E-1  -1.0087706E+5  -6.6638423E+2  5.9126109E+6
+     #References = LogK/DGf: 96bbar/pal; DHf/DHr: 96bbar/pal; S°: Internal calculation; V°: Default value;
+
+1.000F- + 1.000Fe+2  = FeF+
+     -llnl_gamma 4.1
+     log_k     1.430     
+     delta_h   0.150     #kJ/mol        #Internal calculation
+     -analytic 8.7587621E+2  1.4031911E-1  -4.8713189E+4  -3.178321E+2  2.9830234E+6
+     #References = LogK/DGf: 04chi; DHf/DHr: Internal calculation; S°: 04chi; Cp: 97sve/sho; V°: 97sve/sho;
+
+1.000F- + 1.000Fe+3  = FeF+2
+     -llnl_gamma 5.7
+     log_k     6.000     
+     delta_h  20.832     #kJ/mol        #Internal calculation
+     -analytic 9.0321706E+2  1.4595301E-1  -5.0109539E+4  -3.2568539E+2  2.9532654E+6
+     #References = LogK/DGf: 04chi; DHf/DHr: Internal calculation; S°: 04chi; Cp: 97sve/sho; V°: 97sve/sho;
+
+1.000H2AsO3- + 1.000Fe+3  = FeH2AsO3+2
+     -llnl_gamma 5.7
+     log_k     7.485     
+     delta_h  -47.156    #kJ/mol        #Internal calculation
+     -analytic 6.861598E+2  1.010876E-1  -3.5091E+4  -2.4860876E+2  2.1377338E+6
+     #References = LogK/DGf: 07mar/acc; DHf/DHr: Internal calculation; S°: 07mar/acc; Cp: 07mar/acc; V°: 07mar/acc;
+
+1.000H2AsO4- + 1.000Fe+2  = FeH2AsO4+
+     -llnl_gamma 4.1
+     log_k     2.966     
+     delta_h  -20.323    #kJ/mol        #Internal calculation
+     -analytic 8.173727E+2  1.278786E-1  -4.4686163E+4  -2.9663667E+2  2.7869956E+6
+     #References = LogK/DGf: 07mar/acc; DHf/DHr: Internal calculation; S°: 07mar/acc; Cp: 07mar/acc; V°: 07mar/acc;
+
+1.000H2AsO4- + 1.000Fe+3  = FeH2AsO4+2
+     -llnl_gamma 5.7
+     log_k     4.433     
+     delta_h  -26.990    #kJ/mol        #Internal calculation
+     -analytic 8.8043002E+2  1.3378917E-1  -4.8973152E+4  -3.1805275E+2  3.1442912E+6
+     #References = LogK/DGf: 07mar/acc; DHf/DHr: Internal calculation; S°: 07mar/acc; Cp: 07mar/acc; V°: 07mar/acc;
+
+1.000Fe+2 + 1.000H2PO4-  = FeH2PO4+
+     -llnl_gamma 4.1
+     log_k     2.693     
+     #References = LogK/DGf: 72bnri, 76smi/mar;
+     #References = LogK/DGf: 72bnri, 76smi/mar; V°: Default value;
+
+1.000Fe+3 + 1.000H2PO4-  = FeH2PO4+2
+     -llnl_gamma 5.7
+     log_k     5.423     
+     #References = LogK/DGf: 72cnri;
+     #References = LogK/DGf: 72cnri; V°: Default value;
+
+1.000H2AsO4- + 1.000Fe+2  = FeHAsO4 + 1.000H+
+     -llnl_gamma 3.4
+     log_k    -3.435     
+     delta_h   3.862     #kJ/mol        #Internal calculation
+     -analytic 8.9223042E+2  1.421203E-1  -4.734188E+4  -3.2673886E+2  2.5993229E+6
+     #References = LogK/DGf: 07mar/acc; DHf/DHr: Internal calculation; S°: 07mar/acc; Cp: 07mar/acc; V°: 07mar/acc;
+
+1.000H2AsO4- + 1.000Fe+3  = FeHAsO4+ + 1.000H+
+     -llnl_gamma 4.1
+     log_k     3.142     
+     delta_h  -13.135    #kJ/mol        #Internal calculation
+     -analytic 7.6208406E+2  1.2019338E-1  -3.7827005E+4  -2.7878925E+2  1.9503984E+6
+     #References = LogK/DGf: 07mar/acc; DHf/DHr: Internal calculation; S°: 07mar/acc; Cp: 07mar/acc; V°: 07mar/acc;
+
+1.000HCO3- + 1.000Fe+2  = FeHCO3+
+     -llnl_gamma 4.1
+     log_k     1.440     
+     delta_h   3.626     #kJ/mol        #Internal calculation
+     -analytic 9.521787E+2  1.4816095E-1  -5.1457764E+4  -3.4565212E+2  2.9308987E+6
+     #References = LogK/DGf: 04chi; DHf/DHr: Internal calculation; S°: 04chi; V°: Default value;
+
+1.000Fe+3 + 1.000H2PO4-  = FeHPO4+ + 1.000H+
+     -llnl_gamma 4.1
+     log_k     3.674     
+     delta_h  -29.668    #kJ/mol        #Internal calculation
+     -analytic 1.1187415E+3  1.7919221E-1  -5.8323333E+4  -4.0866572E+2  3.4082578E+6
+     #References = LogK/DGf: 65lah; DHf/DHr: Internal calculation; S°: 65lah; V°: Default value;
+
+1.000Fe+2 + 1.000H2PO4-  = FeHPO4 + 1.000H+
+     -llnl_gamma 3.4
+     log_k    -3.608     
+     #References = LogK/DGf: 72bnri;
+     #References = LogK/DGf: 72bnri; V°: Default value;
+
+1.000Fe+2 + 1.000SO4-2 + 1.000H+  = FeHSO4+
+     -llnl_gamma 4.1
+     log_k     1.740     
+     delta_h   9.900     #kJ/mol        #17bbla
+     -analytic 1.6672872E+3  2.7084605E-1  -9.272565E+4  -6.0568591E+2  5.6388409E+6
+     #References = LogK/DGf: 17bbla; DHf/DHr: 17bbla; S°: Internal calculation; V°: Default value;
+
+1.000Fe+3 + 1.000SO4-2 + 1.000H+  = FeHSO4+2
+     -llnl_gamma 5.7
+     log_k     2.480     
+     delta_h  75.275     #kJ/mol        #Internal calculation
+     -analytic 1.921485E+3  3.0036299E-1  -1.0795589E+5  -6.9313976E+2  6.1031346E+6
+     #References = LogK/DGf: 08bla; DHf/DHr: Internal calculation; S°: 17bbla; V°: Default value;
+
+1.000Fe+2 + 1.000H2O  = FeO + 2.000H+
+     -llnl_gamma 3.4
+     log_k   -20.601     
+     delta_h  119.662    #kJ/mol        #76bae/mes
+     -analytic 2.9801735E+2  4.8033373E-2  -2.1047608E+4  -1.0934625E+2  7.3112082E+5
+     #References = LogK/DGf: 04chi; DHf/DHr: 76bae/mes; S°: Internal calculation; Cp: 97asho/sas; V°: 97asho/sas;
+
+1.000Fe+3 + 1.000H2O  = FeO+ + 2.000H+
+     -llnl_gamma 4.1
+     log_k    -5.483     
+     delta_h  79.606     #kJ/mol        #97asho/sas
+     -analytic 2.4453735E+2  3.9811555E-2  -1.3316723E+4  -8.8609916E+1  1.8080609E+5
+     #References = LogK/DGf: Internal calculation; DHf/DHr: 97asho/sas; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas;
+
+1.000Fe+2 + 1.000H2O  = FeOH+ + 1.000H+
+     -llnl_gamma 4.1
+     log_k    -9.501     
+     delta_h  55.228     #kJ/mol        #76bae/mes
+     -analytic 2.0044169E+2  3.0052015E-2  -1.394772E+4  -7.2506144E+1  6.480235E+5
+     #References = LogK/DGf: 76bae/mes; DHf/DHr: 76bae/mes; S°: Internal calculation; Cp: 97asho/sas; V°: 97asho/sas;
+
+1.000Fe+3 + 1.000H2O  = FeOH+2 + 1.000H+
+     -llnl_gamma 5.7
+     log_k    -2.191     
+     delta_h  35.903     #kJ/mol        #Internal calculation
+     -analytic 1.8256378E+2  2.847781E-2  -1.0694132E+4  -6.5541931E+1  4.2687247E+5
+     #References = LogK/DGf: 76bae/mes; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas;
+
+1.000Fe+2 + 1.000H2PO4-  = FePO4- + 2.000H+
+     -llnl_gamma 3.6
+     log_k   -11.626     
+     #References = LogK/DGf: 79mat/spo;
+     #References = LogK/DGf: 79mat/spo; V°: Default value;
+
+1.000Fe+3 + 1.000SO4-2  = FeSO4+
+     -llnl_gamma 4.1
+     log_k     4.250     
+     delta_h  26.000     #kJ/mol        #17bbla
+     -analytic 1.9864651E+3  3.0036299E-1  -1.0858023E+5  -7.1783875E+2  6.1031346E+6
+     #References = LogK/DGf: 17bbla; DHf/DHr: 17bbla; S°: Internal calculation; V°: Default value;
+
+1.000Fe+2 + 1.000SO4-2  = FeSO4
+     -llnl_gamma 3.4
+     log_k     2.440     
+     delta_h   8.400     #kJ/mol        #17bbla
+     -analytic 1.7511642E+3  2.7084605E-1  -9.6361704E+4  -6.3437191E+2  5.6388409E+6
+     #References = LogK/DGf: 17bbla; DHf/DHr: 17bbla; S°: Internal calculation; V°: Default value;
+
+1.000Ga+3 + 2.000H2O  = Ga(OH)2+ + 2.000H+
+     -llnl_gamma 4.5
+     log_k    -7.270     
+     delta_h  74.711     #kJ/mol        #Internal calculation
+     -analytic -9.322444E+2  -1.7256427E-1  4.3134662E+4  3.4785755E+2  -2.5780056E+6
+     #References = LogK/DGf: 97ben/dia; DHf/DHr: Internal calculation; S°: 97ben/dia; Cp: 97ben/dia; V°: 97ben/dia;
+
+1.000Ga+3 + 3.000H2O  = Ga(OH)3 + 3.000H+
+     -llnl_gamma 3.0
+     log_k   -11.924     
+     delta_h  104.965    #kJ/mol        #Internal calculation
+     -analytic -9.2015042E+2  -1.7507184E-1  4.0677481E+4  3.445661E+2  -2.5437331E+6
+     #References = LogK/DGf: 97ben/dia; DHf/DHr: Internal calculation; S°: 97ben/dia; Cp: 97ben/dia; V°: 97ben/dia;
+
+1.000Ga+3 + 4.000H2O  = Ga(OH)4- + 4.000H+
+     -llnl_gamma 4.5
+     log_k   -15.633     
+     delta_h  106.332    #kJ/mol        #99dia/sch
+     -analytic -1.342829E+3  -2.4411019E-1  6.3111904E+4  4.97759E+2  -3.8555639E+6
+     #References = LogK/DGf: 99dia/sch; DHf/DHr: Internal calculation; S°: 99dia/sch; Cp: 99dia/sch; V°: 99dia/sch;
+
+1.000Ga+3 + 1.000H2O  = GaOH+2 + 1.000H+
+     -llnl_gamma 4.5
+     log_k    -2.836     
+     delta_h  93.041     #kJ/mol        #Internal calculation
+     -analytic 2.0217371E+2  1.66864E-2  -1.72604E+4  -6.5163316E+1  8.1329418E+5
+     #References = LogK/DGf: 97ben/dia; DHf/DHr: Internal calculation; S°: 97ben/dia; Cp: 97ben/dia; V°: 97ben/dia;
+
+1.000Cl- + 1.000Gd+3  = GdCl+2
+     -llnl_gamma 5.7
+     log_k    -0.053     
+     delta_h  14.848     #kJ/mol        #95haa/sho
+     -analytic 8.2939993E+2  1.3564543E-1  -4.693983E+4  -3.0089682E+2  2.8526372E+6
+     #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho;
+
+2.000Cl- + 1.000Gd+3  = GdCl2+
+     -llnl_gamma 4.1
+     log_k    -0.392     
+     delta_h  20.988     #kJ/mol        #95haa/sho
+     -analytic 1.5972152E+3  2.602796E-1  -8.8497171E+4  -5.8088986E+2  5.2434214E+6
+     #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho;
+
+3.000Cl- + 1.000Gd+3  = GdCl3
+     -llnl_gamma 3.4
+     log_k    -0.804     
+     delta_h  15.944     #kJ/mol        #95haa/sho
+     -analytic 2.3148468E+3  3.7577571E-1  -1.252276E+5  -8.4411193E+2  7.2027801E+6
+     #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho;
+
+4.000Cl- + 1.000Gd+3  = GdCl4-
+     -llnl_gamma 3.6
+     log_k    -1.216     
+     delta_h  -1.574     #kJ/mol        #95haa/sho
+     -analytic 2.1880502E+3  3.5487598E-1  -1.1553806E+5  -8.0028406E+2  6.4621111E+6
+     #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho;
+
+1.000HCO3- + 1.000Gd+3  = GdCO3+ + 1.000H+
+     -llnl_gamma 4.1
+     log_k    -2.837     
+     delta_h  -4.804     #kJ/mol        #95haa/sho
+     -analytic 7.1898344E+2  1.1724319E-1  -3.6101843E+4  -2.65239E+2  1.8335482E+6
+     #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho;
+
+1.000F- + 1.000Gd+3  = GdF+2
+     -llnl_gamma 5.7
+     log_k     4.254     
+     delta_h  21.107     #kJ/mol        #95haa/sho
+     -analytic 9.2090464E+2  1.4871256E-1  -5.1959824E+4  -3.3213443E+2  3.1227998E+6
+     #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho;
+
+2.000F- + 1.000Gd+3  = GdF2+
+     -llnl_gamma 4.1
+     log_k     7.636     
+     delta_h  11.154     #kJ/mol        #95haa/sho
+     -analytic 1.7544539E+3  2.8176381E-1  -9.6609943E+4  -6.351642E+2  5.7672383E+6
+     #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho;
+
+3.000F- + 1.000Gd+3  = GdF3
+     -llnl_gamma 3.4
+     log_k    10.212     
+     delta_h  -11.536    #kJ/mol        #95haa/sho
+     -analytic 2.5626765E+3  4.1096658E-1  -1.3754757E+5  -9.3116571E+2  8.0405607E+6
+     #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho;
+
+4.000F- + 1.000Gd+3  = GdF4-
+     -llnl_gamma 3.6
+     log_k    12.275     
+     delta_h  -52.254    #kJ/mol        #95haa/sho
+     -analytic 2.5335377E+3  4.0124876E-1  -1.3314097E+5  -9.2202279E+2  7.7468286E+6
+     #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho;
+
+1.000Gd+3 + 1.000H2PO4-  = GdH2PO4+2
+     -llnl_gamma 5.7
+     log_k     0.662     
+     delta_h  -4.679     #kJ/mol        #95haa/sho
+     -analytic 8.6261287E+2  1.3781172E-1  -4.9518141E+4  -3.1236628E+2  3.1979618E+6
+     #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho;
+
+1.000HCO3- + 1.000Gd+3  = GdHCO3+2
+     -llnl_gamma 5.7
+     log_k     1.341     
+     delta_h  10.143     #kJ/mol        #95haa/sho
+     -analytic 8.7789277E+2  1.4065577E-1  -5.0654894E+4  -3.1707264E+2  3.1988156E+6
+     #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho;
+
+1.000Gd+3 + 1.000NO3-  = GdNO3+2
+     -llnl_gamma 5.7
+     log_k     0.060     
+     delta_h  -25.460    #kJ/mol        #95haa/sho
+     -analytic 7.9142958E+2  1.2589444E-1  -4.4712191E+4  -2.8783408E+2  2.9590175E+6
+     #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho;
+
+1.000Gd+3 + 1.000H2O  = GdO+ + 2.000H+
+     -llnl_gamma 4.1
+     log_k   -16.705     
+     delta_h  150.071    #kJ/mol        #95haa/sho
+     -analytic 2.2786336E+2  3.6738867E-2  -1.5618443E+4  -8.2275166E+1  3.9714967E+4
+     #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho;
+
+1.000Gd+3 + 2.000H2O  = GdO2- + 4.000H+
+     -llnl_gamma 3.6
+     log_k   -34.795     
+     delta_h  263.904    #kJ/mol        #95haa/sho
+     -analytic -1.8390206E+2  -3.3109244E-2  2.4553508E+3  6.8032643E+1  -1.5644536E+6
+     #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho;
+
+1.000Gd+3 + 2.000H2O  = GdO2H + 3.000H+
+     -llnl_gamma 3.4
+     log_k   -25.633     
+     delta_h  223.954    #kJ/mol        #95haa/sho
+     -analytic 2.2889116E+2  3.2627784E-2  -1.5762248E+4  -8.2787565E+1  -5.8069709E+5
+     #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho;
+
+1.000Gd+3 + 1.000H2O  = GdOH+2 + 1.000H+
+     -llnl_gamma 5.7
+     log_k    -8.276     
+     delta_h  81.996     #kJ/mol        #95haa/sho
+     -analytic 1.6984519E+2  2.6018714E-2  -1.1975007E+4  -6.0299596E+1  3.1054152E+5
+     #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho;
+
+1.000Gd+3 + 1.000SO4-2  = GdSO4+
+     -llnl_gamma 4.1
+     log_k     3.348     
+     delta_h  19.640     #kJ/mol        #95haa/sho
+     -analytic 1.6474744E+3  2.6115913E-1  -8.9441961E+4  -5.9776996E+2  5.0795308E+6
+     #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho;
+
+1.000Ge(OH)4  = GeO(OH)3- + 1.000H+
+     -llnl_gamma 4.5
+     log_k    -9.309     
+     delta_h  27.364     #kJ/mol        #98pok/sch
+     -analytic -2.3900584E+2  -5.2430474E-2  9.7373089E+3  8.88644E+1  -6.4175606E+5
+     #References = LogK/DGf: 98pok/sch; DHf/DHr: Internal calculation; S°: 98pok/sch; Cp: 98pok/sch; V°: 98pok/sch;
+
+3.000H2AsO3- + 6.000HS- + 8.000H+  = H2As3S6- + 9.000H2O
+     -llnl_gamma 3.6
+     log_k   100.896     
+     delta_h -503.405    #kJ/mol        #Internal calculation
+     -analytic 4.9991939E+3  8.103392E-1  -2.476806E+5  -1.8164716E+3  1.6495466E+7
+     #References = LogK/DGf: 05bes/app; DHf/DHr: Internal calculation; S°: 05bes/app; Cp: 05bes/app; V°: 05bes/app;
+
+1.000CrO4-2 + 2.000H+  = H2CrO4
+     -llnl_gamma 3.4
+     log_k     6.320     
+     delta_h  39.595     #kJ/mol        #Internal calculation
+     -analytic 1.3545703E+3  2.1151276E-1  -7.6293524E+4  -4.8721485E+2  4.4587391E+6
+     #References = LogK/DGf: 04chi; DHf/DHr: Internal calculation; S°: 04chi; V°: Default value;
+
+0.666666666666667N2 + 0.666666666666667NO2- + 0.666666666666667H2O + 0.666666666666667H+  = H2N2O2
+     -llnl_gamma 3.4
+     log_k   -35.640     
+     delta_h  210.897    #kJ/mol        #97asho/sas
+     -analytic 5.5135053E+2  8.3220208E-2  -4.1015812E+4  -1.9948206E+2  1.7219364E+6
+     #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas;
+
+2.000H2PO4-  = H2P2O7-2 + 1.000H2O
+     -llnl_gamma 4.7
+     log_k    -1.759     
+     delta_h  24.397     #kJ/mol        #Internal calculation
+     -analytic 9.4821779E+1  1.5740091E-2  -8.6638259E+3  -3.2312144E+1  6.879313E+5
+     #References = LogK/DGf: 92gre/fug; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas;
+
+1.000F- + 1.000H2PO4- + 2.000H+  = H2PO3F + 1.000H2O
+     -llnl_gamma 3.4
+     log_k     3.725     
+     #References = LogK/DGf: 82wag/eva;
+     #References = LogK/DGf: 82wag/eva; V°: Default value;
+
+1.000HS- + 1.000H+  = H2S
+     -llnl_gamma 3.4
+     log_k     6.989     
+     delta_h  -22.300    #kJ/mol        #89cox/wag
+     -analytic 7.4840235E+2  1.1981739E-1  -4.1346833E+4  -2.7032197E+2  2.7054412E+6
+     #References = LogK/DGf: Internal calculation; DHf/DHr: 89cox/wag; S°: 89cox/wag; Cp: 89bsho/hel, 01sch/sho; V°: 89bsho/hel, 01sch/sho;
+
+1.000S2O3-2 + 2.000H+  = H2S2O3
+     -llnl_gamma 3.4
+     log_k     2.320     
+     delta_h  22.916     #kJ/mol        #Internal calculation
+     -analytic 1.4978457E+3  2.3814241E-1  -8.4048537E+4  -5.4206379E+2  5.0379338E+6
+     #References = LogK/DGf: 04chi; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas;
+
+1.000S2O4-2 + 2.000H+  = H2S2O4
+     -llnl_gamma 3.4
+     log_k     2.800     
+     delta_h  20.193     #kJ/mol        #Internal calculation
+     -analytic 1.5238086E+3  2.4187759E-1  -8.5503757E+4  -5.5133352E+2  5.1465289E+6
+     #References = LogK/DGf: 04chi; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas;
+
+4.000HS- + 2.000Sb(OH)3 + 4.000H+  = H2Sb2S4 + 6.000H2O
+     -llnl_gamma 3.4
+     log_k    58.089     
+     delta_h -307.718    #kJ/mol        #Internal calculation
+     -analytic 2.5377019E+3  4.1753376E-1  -1.2186629E+5  -9.2465532E+2  8.2351176E+6
+     #References = LogK/DGf: 05bes/app; DHf/DHr: Internal calculation; S°: 05bes/app; Cp: 05bes/app; V°: 05bes/app;
+
+1.000SeO3-2 + 2.000H+  = H2SeO3
+     -llnl_gamma 3.4
+     log_k     9.859     
+     delta_h   1.856     #kJ/mol        #97asho/sas
+     -analytic 1.5653221E+3  2.4888692E-1  -8.6809664E+4  -5.6508325E+2  5.3117245E+6
+     #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas;
+
+1.000H4SiO4  = H2SiO4-2 + 2.000H+
+     -llnl_gamma 4.7
+     log_k   -23.270     
+     delta_h  75.000     #kJ/mol        #92gre/fug
+     -analytic 5.0628236E+2  4.2835675E-2  -3.4394739E+4  -1.8000322E+2  1.639456E+6
+     #References = LogK/DGf: 01fel/cho; DHf/DHr: 92gre/fug; S°: Internal calculation; V°: Default value;
+
+1.000SO3-2 + 2.000H+  = H2SO3
+     -llnl_gamma 3.4
+     log_k     9.030     
+     delta_h  21.452     #kJ/mol        #Internal calculation
+     -analytic 1.2947587E+3  2.1816277E-1  -7.3029473E+4  -4.6771565E+2  4.5780174E+6
+     #References = LogK/DGf: 04chi; DHf/DHr: Internal calculation; S°: 04chi; V°: Default value;
+
+1.000VO2+ + 2.000H2O  = H2VO4- + 2.000H+
+     -llnl_gamma 3.6
+     log_k    -7.087     
+     delta_h  47.506     #kJ/mol        #97asho/sas
+     -analytic -1.6588352E+2  -3.4517213E-2  4.0275461E+3  6.3757317E+1  -1.9414525E+5
+     #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas;
+
+3.000H2AsO3- + 6.000HS- + 9.000H+  = H3As3S6 + 9.000H2O
+     -llnl_gamma 3.4
+     log_k   104.476     
+     delta_h -520.971    #kJ/mol        #Internal calculation
+     -analytic 5.0101536E+3  8.125097E-1  -2.467788E+5  -1.820706E+3  1.6444457E+7
+     #References = LogK/DGf: 05bes/app; DHf/DHr: Internal calculation; S°: 05bes/app; Cp: 05bes/app; V°: 05bes/app;
+
+1.000H2AsO4- + 1.000H+  = H3AsO4
+     -llnl_gamma 3.4
+     log_k     2.302     
+     delta_h  11.056     #kJ/mol        #Internal calculation
+     -analytic 1.6315798E+2  4.072998E-2  -7.3546098E+3  -6.1578275E+1  3.590386E+5
+     #References = LogK/DGf: 08per/pok; DHf/DHr: Internal calculation; S°: 08per/pok; Cp: 08per/pok; V°: 08per/pok;
+
+2.000H2PO4- + 1.000H+  = H3P2O7- + 1.000H2O
+     -llnl_gamma 3.6
+     log_k     0.491     
+     delta_h  26.523     #kJ/mol        #Internal calculation
+     -analytic 8.0953847E+2  1.2990245E-1  -4.7077964E+4  -2.9196531E+2  2.8953565E+6
+     #References = LogK/DGf: 92gre/fug; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas;
+
+1.000H2PO2- + 1.000H+  = H3PO2
+     -llnl_gamma 3.4
+     log_k     1.969     
+     delta_h   4.727     #kJ/mol        #97asho/sas
+     -analytic 6.8841114E+2  1.0842457E-1  -3.7570856E+4  -2.4947114E+2  2.1818456E+6
+     #References = LogK/DGf: Internal calculation; DHf/DHr: 97asho/sas; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas;
+
+1.000H2PO3- + 1.000H+  = H3PO3
+     -llnl_gamma 3.4
+     log_k     1.777     
+     delta_h   4.700     #kJ/mol        #97asho/sas
+     -analytic 7.1612262E+2  1.1249217E-1  -3.9032373E+4  -2.5960307E+2  2.2579858E+6
+     #References = LogK/DGf: Internal calculation; DHf/DHr: 97asho/sas; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas;
+
+1.000H2PO4- + 1.000H+  = H3PO4
+     -llnl_gamma 3.4
+     log_k     2.140     
+     delta_h   8.480     #kJ/mol        #92gre/fug
+     -analytic 7.1025502E+2  1.1203519E-1  -3.9337065E+4  -2.5690201E+2  2.3206641E+6
+     #References = LogK/DGf: 92gre/fug; DHf/DHr: 92gre/fug; S°: Internal calculation; Cp: 89bsho/hel; V°: 89bsho/hel;
+
+1.000VO2+ + 2.000H2O  = H3VO4 + 1.000H+
+     -llnl_gamma 3.4
+     log_k    -3.268     
+     delta_h  35.811     #kJ/mol        #97asho/sas
+     -analytic 3.4737348E+2  4.8356993E-2  -2.0930147E+4  -1.24101E+2  1.0863345E+6
+     #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas;
+
+2.000H2PO4- + 2.000H+  = H4P2O7 + 1.000H2O
+     -llnl_gamma 3.4
+     log_k     1.491     
+     delta_h  39.160     #kJ/mol        #92gre/fug
+     -analytic 1.5915746E+3  2.5209768E-1  -9.0201163E+4  -5.7514933E+2  5.3743838E+6
+     #References = LogK/DGf: 92gre/fug; DHf/DHr: 92gre/fug; S°: Internal calculation; Cp: 97asho/sas; V°: 97asho/sas;
+
+1.000Al+3 + 2.000H2O  = HAlO2 + 3.000H+
+     -llnl_gamma 3.4
+     log_k   -16.422     
+     delta_h  144.672    #kJ/mol        #Internal calculation
+     -analytic 3.4561264E+2  6.0310894E-2  -2.5787154E+4  -1.2375721E+2  1.129243E+6
+     #References = LogK/DGf: 95pok/hel; DHf/DHr: Internal calculation; S°: 95pok/hel; Cp: 95pok/hel; V°: 95pok/hel;
+
+3.000H2AsO3- + 6.000HS- + 7.000H+  = HAs3S6-2 + 9.000H2O
+     -llnl_gamma 4.7
+     log_k    92.989     
+     delta_h -475.787    #kJ/mol        #Internal calculation
+     -analytic 4.0596965E+3  6.6336637E-1  -1.9822099E+5  -1.4758773E+3  1.3539198E+7
+     #References = LogK/DGf: 05bes/app; DHf/DHr: Internal calculation; S°: 05bes/app; Cp: 05bes/app; V°: 05bes/app;
+
+1.000H2AsO4-  = HAsO4-2 + 1.000H+
+     -llnl_gamma 4.7
+     log_k    -6.960     
+     delta_h   4.300     #kJ/mol        #Internal calculation
+     -analytic -7.5496385E+2  -1.2127676E-1  4.1238614E+4  2.724917E+2  -2.5259453E+6
+     #References = LogK/DGf: 76bae/mes; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas;
+
+1.000Be+2 + 2.000H2O  = HBeO2- + 3.000H+
+     -llnl_gamma 3.6
+     log_k   -23.242     
+     delta_h  89.448     #kJ/mol        #97asho/sas
+     -analytic -1.2687707E+2  -2.7577326E-2  -1.2642123E+3  4.6771863E+1  3.2277325E+4
+     #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas;
+
+1.000Br- + 1.000H+  = HBr
+     -llnl_gamma 3.4
+     log_k    -8.600     
+     delta_h  73.414     #kJ/mol        #18las/bla
+     -analytic -2.5897713E+2  -2.5546307E-2  9.8674943E+3  9.3502034E+1  -5.7484365E+5
+     #References = LogK/DGf: 12liu/bor; DHf/DHr: 18las/bla; S°: Internal calculation; Cp: 18las/bla; V°: 18las/bla;
+
+1.000BrO- + 1.000H+  = HBrO
+     -llnl_gamma 3.4
+     log_k     8.576     
+     delta_h  -18.890    #kJ/mol        #97asho/sas
+     -analytic 7.2538439E+2  1.148023E-1  -3.88363E+4  -2.6179537E+2  2.4015962E+6
+     #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas;
+
+1.000Cd+2 + 2.000H2O  = HCdO2- + 3.000H+
+     -llnl_gamma 3.6
+     log_k   -33.302     
+     delta_h  156.474    #kJ/mol        #Internal calculation
+     -analytic -3.0951893E+2  -5.4688749E-2  8.3874974E+3  1.1156503E+2  -1.0373718E+6
+     #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas;
+
+1.000Cl- + 1.000H+  = HCl
+     -llnl_gamma 3.4
+     log_k    -0.710     
+     delta_h  -12.298    #kJ/mol        #Internal calculation
+     -analytic 4.7680293E+2  9.0812819E-2  -2.5456962E+4  -1.7702289E+2  1.6734984E+6
+     #References = LogK/DGf: 97tag/zot; DHf/DHr: Internal calculation; S°: 99aki/zot, d'apres 97tag/zot; Cp: 99aki/zot, d'apres 97tag/zot; V°: 99aki/zot, d'apres 97tag/zot;
+
+1.000ClO- + 1.000H+  = HClO
+     -llnl_gamma 3.4
+     log_k     7.550     
+     delta_h  -13.281    #kJ/mol        #97asho/sas
+     -analytic 7.2521427E+2  1.147631E-1  -3.9121157E+4  -2.617469E+2  2.4008033E+6
+     #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas;
+
+1.000ClO2- + 1.000H+  = HClO2
+     -llnl_gamma 3.4
+     log_k     1.979     
+     delta_h  14.650     #kJ/mol        #97asho/sas
+     -analytic 7.8823184E+2  1.2433314E-1  -4.4591623E+4  -2.8450217E+2  2.6863984E+6
+     #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas;
+
+1.000CN- + 1.000H+  = HCN
+     -llnl_gamma 3.4
+     log_k     9.236     
+     delta_h  -43.612    #kJ/mol        #93sho/mck
+     -analytic 6.7984155E+2  1.0836058E-1  -3.6475824E+4  -2.4584018E+2  2.4661309E+6
+     #References = LogK/DGf: 93sho/mck; DHf/DHr: Internal calculation; S°: 93sho/mck; Cp: 93sho/mck; V°: 93sho/mck;
+
+1.000Co+2 + 2.000H2O  = HCoO2- + 3.000H+
+     -llnl_gamma 3.6
+     log_k   -31.702     
+     delta_h  139.444    #kJ/mol        #Internal calculation
+     -analytic -1.5068561E+2  -3.116226E-2  -1.6802729E+3  5.4958317E+1  -1.8494349E+5
+     #References = LogK/DGf: 98ply/zha; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas;
+
+1.000Cr+3 + 2.000H2O  = HCrO2 + 3.000H+
+     -llnl_gamma 3.4
+     log_k   -16.192     
+     delta_h  154.241    #kJ/mol        #97asho/sas
+     -analytic 4.1185363E+2  6.4897144E-2  -2.5827678E+4  -1.4869592E+2  6.373717E+5
+     #References = LogK/DGf: 87rai/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas;
+
+1.000CrO4-2 + 1.000H+  = HCrO4-
+     -llnl_gamma 3.6
+     log_k     6.520     
+     delta_h   7.379     #kJ/mol        #97asho/sas
+     -analytic 8.4378241E+2  1.3502825E-1  -4.7404104E+4  -3.037181E+2  2.9338129E+6
+     #References = LogK/DGf: 04chi; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas;
+
+1.000Cu+2 + 2.000H2O  = HCuO2- + 3.000H+
+     -llnl_gamma 3.6
+     log_k   -26.602     
+     delta_h  139.438    #kJ/mol        #Internal calculation
+     -analytic 4.6058039E+1  2.3361402E-3  -7.4761642E+3  -1.8185832E+1  -2.9172674E+5
+     #References = LogK/DGf: 07pow/bro; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas;
+
+1.000F- + 1.000H+  = HF
+     -llnl_gamma 3.4
+     log_k     3.208     
+     delta_h  13.871     #kJ/mol        #89bsho/hel
+     -analytic 6.6852284E+2  1.0837606E-1  -3.7234833E+4  -2.4152987E+2  2.2142303E+6
+     #References = LogK/DGf: 89bsho/hel; DHf/DHr: Internal calculation; S°: 89bsho/hel; Cp: 89bsho/hel; V°: 89bsho/hel;
+
+2.000F- + 1.000H+  = HF2-
+     -llnl_gamma 3.6
+     log_k     2.630     
+     delta_h  20.783     #kJ/mol        #88sho/hel
+     -analytic 7.3982947E+2  1.1859444E-1  -4.0367467E+4  -2.6775489E+2  2.2558689E+6
+     #References = LogK/DGf: 88sho/hel; DHf/DHr: Internal calculation; S°: 88sho/hel; Cp: 88sho/hel; V°: 88sho/hel;
+
+1.000Fe+3 + 2.000H2O  = HFeO2 + 3.000H+
+     -llnl_gamma 3.4
+     log_k   -14.302     
+     delta_h  150.625    #kJ/mol        #Internal calculation
+     -analytic 3.2853473E+2  5.0357636E-2  -1.9143962E+4  -1.1889896E+2  5.0313883E+4
+     #References = LogK/DGf: 07ste; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas;
+
+1.000Fe+2 + 2.000H2O  = HFeO2- + 3.000H+
+     -llnl_gamma 3.6
+     log_k   -31.932     
+     delta_h  152.121    #kJ/mol        #Internal calculation
+     -analytic -1.7417344E+2  -3.4755142E-2  -2.4333271E+2  6.3714895E+1  -3.7678014E+5
+     #References = LogK/DGf: 76bae/mes; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas;
+
+1.000Hf+4 + 1.000H2O  = HfO+2 + 2.000H+
+     -llnl_gamma 5.7
+     log_k    -2.404     
+     delta_h  73.943     #kJ/mol        #97asho/sas
+     -analytic 2.5312717E+2  4.1789098E-2  -1.454566E+4  -9.040826E+1  4.0050254E+5
+     #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas;
+
+1.000Hf+4 + 2.000H2O  = HfO2 + 4.000H+
+     -llnl_gamma 3.4
+     log_k   -10.671     
+     delta_h  101.647    #kJ/mol        #97asho/sas
+     -analytic 6.8189581E+2  1.1294646E-1  -4.0735993E+4  -2.4738855E+2  2.0031066E+6
+     #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas;
+
+1.000Hf+4 + 1.000H2O  = HfOH+3 + 1.000H+
+     -llnl_gamma 8.2
+     log_k    -0.205     
+     delta_h  28.209     #kJ/mol        #97asho/sas
+     -analytic 2.2758035E+2  3.5899887E-2  -1.4701237E+4  -8.0521313E+1  8.9465128E+5
+     #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas;
+
+1.000Hg+2 + 2.000HS-  = Hg(HS)2
+     -llnl_gamma 3.4
+     log_k    39.759     
+     delta_h -194.111    #kJ/mol        #Internal calculation
+     -analytic 1.5703216E+3  2.4882639E-1  -7.6283746E+4  -5.687585E+2  5.1969628E+6
+     #References = LogK/DGf: 05bes/app; DHf/DHr: Internal calculation; S°: 05bes/app; Cp: 05bes/app; V°: 05bes/app;
+
+1.000Hg+2 + 2.000H2O  = Hg(OH)2 + 2.000H+
+     -llnl_gamma 3.4
+     log_k    -6.077     
+     delta_h  50.266     #kJ/mol        #Internal calculation
+     -analytic 2.971886E+2  4.0966815E-2  -1.7978686E+4  -1.0663777E+2  7.7240412E+5
+     #References = LogK/DGf: 05bes/app; DHf/DHr: Internal calculation; S°: 12bla; Cp: 05bes/app; V°: 05bes/app;
+
+1.000HCO3- + 1.000Hg+2 + 1.000H2O  = Hg(OH)CO3- + 2.000H+
+     -llnl_gamma 3.6
+     log_k    -5.095     
+     #References = LogK/DGf: 05pow/bro;
+     #References = LogK/DGf: 05pow/bro; V°: Default value;
+
+1.000Hg2+2 + 1.000H2O  = Hg2(OH)+ + 1.000H+
+     -llnl_gamma 4.1
+     log_k    -5.000     
+     #References = LogK/DGf: 76bae/mes;
+     #References = LogK/DGf: 76bae/mes; V°: Default value;
+
+2.000Hg+2 + 1.000H2O  = Hg2(OH)+3 + 1.000H+
+     -llnl_gamma 8.2
+     log_k    -3.331     
+     delta_h  12.803     #kJ/mol        #76bae/mes
+     -analytic 6.0697682E+2  9.0887971E-2  -3.2328388E+4  -2.2128194E+2  1.6508927E+6
+     #References = LogK/DGf: 76bae/mes; DHf/DHr: 76bae/mes; S°: Internal calculation; V°: Default value;
+
+3.000Hg+2 + 3.000H2O  = Hg3(OH)3+3 + 3.000H+
+     -llnl_gamma 8.2
+     log_k    -6.420     
+     #References = LogK/DGf: 76bae/mes;
+     #References = LogK/DGf: 76bae/mes; V°: Default value;
+
+1.000Hg+2 + 1.000Cl-  = HgCl+
+     -llnl_gamma 4.1
+     log_k     7.210     
+     delta_h  -32.683    #kJ/mol        #Internal calculation
+     -analytic 8.3901583E+2  1.3660114E-1  -4.5239944E+4  -3.0460502E+2  2.927023E+6
+     #References = LogK/DGf: 76bae/mes; DHf/DHr: Internal calculation; S°: 97sve/sho; Cp: 97sve/sho; V°: 97sve/sho;
+
+2.000Cl- + 1.000Hg+2  = HgCl2
+     -llnl_gamma 3.4
+     log_k    13.980     
+     delta_h  -72.022    #kJ/mol        #Internal calculation
+     -analytic 1.6287495E+3  2.6423846E-1  -8.7764608E+4  -5.9148288E+2  5.7245183E+6
+     #References = LogK/DGf: 76bae/mes; DHf/DHr: Internal calculation; S°: 97sve/sho; Cp: 97sve/sho; V°: 97sve/sho;
+
+3.000Cl- + 1.000Hg+2  = HgCl3-
+     -llnl_gamma 3.6
+     log_k    15.060     
+     delta_h  -87.739    #kJ/mol        #Internal calculation
+     -analytic 1.7509092E+3  2.8618938E-1  -9.6316342E+4  -6.3530694E+2  6.5688389E+6
+     #References = LogK/DGf: 76bae/mes; DHf/DHr: Internal calculation; S°: 97sve/sho; Cp: 97sve/sho; V°: 97sve/sho;
+
+4.000Cl- + 1.000Hg+2  = HgCl4-2
+     -llnl_gamma 4.7
+     log_k    15.420     
+     delta_h -109.352    #kJ/mol        #Internal calculation
+     -analytic 1.6653853E+3  2.7781516E-1  -9.2970467E+4  -6.0481422E+2  6.7205177E+6
+     #References = LogK/DGf: 76bae/mes; DHf/DHr: Internal calculation; S°: 97sve/sho; Cp: 97sve/sho; V°: 97sve/sho;
+
+1.000HCO3- + 1.000Hg+2  = HgCO3 + 1.000H+
+     -llnl_gamma 3.4
+     log_k     1.050     
+     #References = LogK/DGf: 05pow/bro;
+     #References = LogK/DGf: 05pow/bro; V°: Default value;
+
+1.000F- + 1.000Hg+2  = HgF+
+     -llnl_gamma 4.1
+     log_k     1.667     
+     delta_h  -0.202     #kJ/mol        #97sve/sho
+     -analytic 8.7968293E+2  1.4114324E-1  -4.9515548E+4  -3.1880911E+2  3.0980174E+6
+     #References = LogK/DGf: 97sve/sho; DHf/DHr: Internal calculation; S°: 97sve/sho; Cp: 97sve/sho; V°: 97sve/sho;
+
+1.000HCO3- + 1.000Hg+2  = HgHCO3+
+     -llnl_gamma 4.1
+     log_k     5.380     
+     #References = LogK/DGf: 05pow/bro;
+     #References = LogK/DGf: 05pow/bro; V°: Default value;
+
+1.000Hg+2 + 1.000H2PO4-  = HgHPO4 + 1.000H+
+     -llnl_gamma 3.4
+     log_k     1.587     
+     #References = LogK/DGf: 05pow/bro;
+     #References = LogK/DGf: 05pow/bro; V°: Default value;
+
+1.000Hg+2 + 1.000H2O  = HgOH+ + 1.000H+
+     -llnl_gamma 4.1
+     log_k    -3.401     
+     delta_h  30.174     #kJ/mol        #Internal calculation
+     -analytic 2.7849935E+2  4.2311865E-2  -1.7809238E+4  -9.9688771E+1  1.0569599E+6
+     #References = LogK/DGf: 76bae/mes; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas;
+
+1.000Hg+2 + 1.000Cl- + 1.000H2O  = HgOHCl + 1.000H+
+     -llnl_gamma 3.4
+     log_k     4.059     
+     delta_h   0.005     #kJ/mol        #76bae/mes
+     -analytic 9.6186198E+2  1.4814612E-1  -5.1533752E+4  -3.4834297E+2  2.9178616E+6
+     #References = LogK/DGf: 76bae/mes; DHf/DHr: 76bae/mes; S°: Internal calculation; V°: Default value;
+
+1.000Hg+2 + 1.000H2PO4-  = HgPO4- + 2.000H+
+     -llnl_gamma 3.6
+     log_k    -3.962     
+     #References = LogK/DGf: 05pow/bro;
+     #References = LogK/DGf: 05pow/bro; V°: Default value;
+
+1.000Hg+2 + 2.000HS-  = HgS(HS)- + 1.000H+
+     -llnl_gamma 3.6
+     log_k    33.628     
+     delta_h -176.127    #kJ/mol        #Internal calculation
+     -analytic 1.0519009E+3  1.6731094E-1  -4.8800006E+4  -3.8143256E+2  3.4978736E+6
+     #References = LogK/DGf: 05bes/app; DHf/DHr: Internal calculation; S°: 05bes/app; Cp: 05bes/app; V°: 05bes/app;
+
+1.000Hg+2 + 2.000HS-  = HgS2-2 + 2.000H+
+     -llnl_gamma 4.7
+     log_k    25.328     
+     #References = LogK/DGf: 63sch/wid;
+     #References = LogK/DGf: 63sch/wid; V°: Default value;
+
+1.000Hg + 1.000HSO5- + 1.000H+  = HgSO4 + 1.000H2O
+     -llnl_gamma 3.4
+     log_k    39.255     
+     #References = LogK/DGf: 05pow/bro;
+     #References = LogK/DGf: 05pow/bro; V°: Default value;
+
+1.000Hf+4 + 2.000H2O  = HHfO2+ + 3.000H+
+     -llnl_gamma 4.1
+     log_k    -5.980     
+     delta_h  67.509     #kJ/mol        #97asho/sas
+     -analytic 6.5804843E+2  1.0343865E-1  -4.0925588E+4  -2.3620182E+2  2.387873E+6
+     #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas;
+
+1.000Hf+4 + 3.000H2O  = HHfO3- + 5.000H+
+     -llnl_gamma 3.6
+     log_k   -17.180     
+     delta_h  131.409    #kJ/mol        #97asho/sas
+     -analytic 1.5398918E+2  1.91636E-2  -1.5488751E+4  -5.2861288E+1  5.2167683E+5
+     #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas;
+
+1.000Hg+2 + 2.000H2O  = HHgO2- + 3.000H+
+     -llnl_gamma 3.6
+     log_k   -21.102     
+     delta_h  92.387     #kJ/mol        #Internal calculation
+     -analytic -3.5527596E+2  -6.25913E-2  1.6060615E+4  1.275503E+2  -1.4798029E+6
+     #References = LogK/DGf: 76bae/mes; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas;
+
+1.000In+3 + 2.000H2O  = HInO2 + 3.000H+
+     -llnl_gamma 3.4
+     log_k   -12.431     
+     delta_h  141.752    #kJ/mol        #97asho/sas
+     -analytic 2.9395295E+2  4.4420963E-2  -1.6132337E+4  -1.065324E+2  -1.6997303E+5
+     #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas;
+
+1.000IO- + 1.000H+  = HIO
+     -llnl_gamma 3.4
+     log_k    10.629     
+     delta_h  -30.480    #kJ/mol        #97asho/sas
+     -analytic 6.4142751E+2  1.020626E-1  -3.3047675E+4  -2.3170778E+2  2.0409305E+6
+     #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas;
+
+1.000IO3- + 1.000H+  = HIO3
+     -llnl_gamma 3.4
+     log_k     0.806     
+     delta_h   9.868     #kJ/mol        #97asho/sas
+     -analytic 7.165435E+2  1.1308494E-1  -4.0076773E+4  -2.5940292E+2  2.3859256E+6
+     #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas;
+
+1.000Mn+2 + 2.000H2O  = HMnO2- + 3.000H+
+     -llnl_gamma 3.6
+     log_k   -34.787     
+     delta_h  165.700    #kJ/mol        #97asho/sas
+     -analytic -2.9963926E+2  -5.2516471E-2  7.7242198E+3  1.0769592E+2  -1.0563926E+6
+     #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas;
+
+1.000MoO4-2 + 1.000H+  = HMoO4-
+     -llnl_gamma 3.6
+     log_k     4.398     
+     delta_h   4.211     #kJ/mol        #97asho/sas
+     -analytic 7.9783743E+2  1.285935E-1  -4.5529953E+4  -2.8764197E+2  2.9050307E+6
+     #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas;
+
+0.666666666666667N2 + 0.666666666666667NO2- + 0.666666666666667H2O  = HN2O2- + 0.333333333333333H+
+     -llnl_gamma 3.6
+     log_k   -42.676     
+     delta_h  228.610    #kJ/mol        #97asho/sas
+     -analytic -2.2857803E+2  -3.9101606E-2  7.0800973E+2  8.2558503E+1  -8.0898012E+5
+     #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas;
+
+1.000NbO3- + 1.000H+  = HNbO3
+     -llnl_gamma 3.4
+     log_k     7.110     
+     delta_h  -5.781     #kJ/mol        #97asho/sas
+     -analytic 9.7365947E+2  1.5468696E-1  -5.4364891E+4  -3.5110732E+2  3.4191631E+6
+     #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas;
+
+1.000Ni+2 + 2.000H2O  = HNiO2- + 3.000H+
+     -llnl_gamma 3.6
+     log_k   -31.502     
+     delta_h  128.446    #kJ/mol        #Internal calculation
+     -analytic -1.1258582E+2  -2.5264697E-2  -4.274717E+3  4.1154062E+1  9.963932E+4
+     #References = LogK/DGf: 12bla; DHf/DHr: Internal calculation; S°: 12coo/oli; Cp: 97asho/sas; V°: 97asho/sas;
+
+1.000NO2- + 1.000H+  = HNO2
+     -llnl_gamma 3.4
+     log_k     3.225     
+     delta_h  -14.668    #kJ/mol        #97asho/sas
+     -analytic 6.4401715E+2  1.0196656E-1  -3.4771091E+4  -2.3381642E+2  2.1328223E+6
+     #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas;
+
+1.000NO3- + 1.000H+  = HNO3
+     -llnl_gamma 3.4
+     log_k    -1.303     
+     delta_h  16.890     #kJ/mol        #97asho/sas
+     -analytic 7.1469352E+2  1.122887E-1  -4.0454469E+4  -2.5890316E+2  2.3867006E+6
+     #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas;
+
+1.000Cl- + 1.000Ho+3  = HoCl+2
+     -llnl_gamma 5.7
+     log_k     0.248     
+     delta_h  14.019     #kJ/mol        #95haa/sho
+     -analytic 8.309322E+2  1.3592251E-1  -4.7056051E+4  -3.0142496E+2  2.8866799E+6
+     #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho;
+
+2.000Cl- + 1.000Ho+3  = HoCl2+
+     -llnl_gamma 4.1
+     log_k    -0.018     
+     delta_h  17.744     #kJ/mol        #95haa/sho
+     -analytic 1.6029986E+3  2.6130038E-1  -8.9032768E+4  -5.8291199E+2  5.3400293E+6
+     #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho;
+
+3.000Cl- + 1.000Ho+3  = HoCl3
+     -llnl_gamma 3.4
+     log_k    -0.429     
+     delta_h   9.832     #kJ/mol        #95haa/sho
+     -analytic 2.3394977E+3  3.8054592E-1  -1.2692221E+5  -8.5313943E+2  7.4092857E+6
+     #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho;
+
+4.000Cl- + 1.000Ho+3  = HoCl4-
+     -llnl_gamma 3.6
+     log_k    -0.841     
+     delta_h  -12.427    #kJ/mol        #95haa/sho
+     -analytic 2.2089312E+3  3.5855722E-1  -1.1752417E+5  -8.0770442E+2  6.7659988E+6
+     #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho;
+
+1.000HCO3- + 1.000Ho+3  = HoCO3+ + 1.000H+
+     -llnl_gamma 4.1
+     log_k    -2.243     
+     delta_h  -7.432     #kJ/mol        #95haa/sho
+     -analytic 7.2948E+2  1.1872233E-1  -3.6463468E+4  -2.6909319E+2  1.8696978E+6
+     #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho;
+
+1.000F- + 1.000Ho+3  = HoF+2
+     -llnl_gamma 5.7
+     log_k     4.775     
+     delta_h  22.390     #kJ/mol        #95haa/sho
+     -analytic 9.2355918E+2  1.492425E-1  -5.2178487E+4  -3.3290731E+2  3.1543027E+6
+     #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho;
+
+2.000F- + 1.000Ho+3  = HoF2+
+     -llnl_gamma 4.1
+     log_k     8.377     
+     delta_h  11.307     #kJ/mol        #95haa/sho
+     -analytic 1.7668602E+3  2.8395888E-1  -9.756201E+4  -6.393358E+2  5.8735454E+6
+     #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho;
+
+3.000F- + 1.000Ho+3  = HoF3
+     -llnl_gamma 3.4
+     log_k    11.026     
+     delta_h  -13.048    #kJ/mol        #95haa/sho
+     -analytic 2.5885746E+3  4.1573691E-1  -1.3948256E+5  -9.4019374E+2  8.2470724E+6
+     #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho;
+
+4.000F- + 1.000Ho+3  = HoF4-
+     -llnl_gamma 3.6
+     log_k    13.163     
+     delta_h  -57.927    #kJ/mol        #95haa/sho
+     -analytic 2.595255E+3  4.1115554E-1  -1.3747819E+5  -9.4382429E+2  8.1655191E+6
+     #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho;
+
+1.000Ho+3 + 1.000H2PO4-  = HoH2PO4+2
+     -llnl_gamma 5.7
+     log_k     1.037     
+     delta_h  -7.549     #kJ/mol        #95haa/sho
+     -analytic 8.6398498E+2  1.3798195E-1  -4.9561363E+4  -3.1290174E+2  3.2354358E+6
+     #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho;
+
+1.000HCO3- + 1.000Ho+3  = HoHCO3+2
+     -llnl_gamma 5.7
+     log_k     1.716     
+     delta_h   7.399     #kJ/mol        #95haa/sho
+     -analytic 8.740355E+2  1.4007946E-1  -5.0409724E+4  -3.1571701E+2  3.2189804E+6
+     #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho;
+
+1.000Ho+3 + 1.000NO3-  = HoNO3+2
+     -llnl_gamma 5.7
+     log_k     0.215     
+     delta_h  -29.818    #kJ/mol        #95haa/sho
+     -analytic 7.9393439E+2  1.2608575E-1  -4.4812596E+4  -2.8888825E+2  3.0068428E+6
+     #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho;
+
+1.000Ho+3 + 1.000H2O  = HoO+ + 2.000H+
+     -llnl_gamma 4.1
+     log_k   -16.038     
+     delta_h  145.778    #kJ/mol        #95haa/sho
+     -analytic 2.2407397E+2  3.6160052E-2  -1.5435642E+4  -8.0847231E+1  8.2668698E+4
+     #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho;
+
+1.000Ho+3 + 2.000H2O  = HoO2- + 4.000H+
+     -llnl_gamma 3.6
+     log_k   -33.468     
+     delta_h  254.473    #kJ/mol        #95haa/sho
+     -analytic -1.5775613E+2  -2.9424924E-2  7.2063971E+2  5.8902822E+1  -1.3428981E+6
+     #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho;
+
+1.000Ho+3 + 2.000H2O  = HoO2H + 3.000H+
+     -llnl_gamma 3.4
+     log_k   -24.525     
+     delta_h  216.527    #kJ/mol        #95haa/sho
+     -analytic 2.603044E+2  3.8111555E-2  -1.7689378E+4  -9.407076E+1  -3.6358229E+5
+     #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho;
+
+1.000Ho+3 + 1.000H2O  = HoOH+2 + 1.000H+
+     -llnl_gamma 5.7
+     log_k    -7.755     
+     delta_h  79.039     #kJ/mol        #95haa/sho
+     -analytic 1.7051224E+2  2.6095428E-2  -1.2060168E+4  -6.0480107E+1  3.6062857E+5
+     #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho;
+
+1.000Ho+3 + 1.000SO4-2  = HoSO4+
+     -llnl_gamma 4.1
+     log_k     3.649     
+     delta_h  20.183     #kJ/mol        #95haa/sho
+     -analytic 1.6455968E+3  2.6077336E-1  -8.9276752E+4  -5.9705121E+2  5.0760809E+6
+     #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho;
+
+2.000H2PO4-  = HP2O7-3 + 1.000H2O + 1.000H+
+     -llnl_gamma 6.7
+     log_k    -8.409     
+     delta_h  27.426     #kJ/mol        #Internal calculation
+     -analytic -5.6732929E+2  -9.3832759E-2  2.7021233E+4  2.0729311E+2  -1.4815617E+6
+     #References = LogK/DGf: 92gre/fug; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas;
+
+1.000Pb+2 + 2.000H2O  = HPbO2- + 3.000H+
+     -llnl_gamma 3.6
+     log_k   -27.202     
+     delta_h  130.486    #kJ/mol        #Internal calculation
+     -analytic -3.6756019E+2  -6.4891308E-2  1.6117043E+4  1.3143972E+2  -1.7414527E+6
+     #References = LogK/DGf: 06bla/pia; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas;
+
+1.000H2PO3-  = HPO3-2 + 1.000H+
+     -llnl_gamma 4.7
+     log_k    -6.144     
+     delta_h   0.516     #kJ/mol        #97asho/sas
+     -analytic -7.7016322E+2  -1.2356824E-1  4.2208561E+4  2.7809446E+2  -2.563151E+6
+     #References = LogK/DGf: Internal calculation; DHf/DHr: 97asho/sas; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas;
+
+1.000F- + 1.000H2PO4- + 1.000H+  = HPO3F- + 1.000H2O
+     -llnl_gamma 3.6
+     log_k     2.919     
+     #References = LogK/DGf: 82wag/eva;
+     #References = LogK/DGf: 82wag/eva; V°: Default value;
+
+1.000H2PO4-  = HPO4-2 + 1.000H+
+     -llnl_gamma 4.0
+     log_k    -7.212     
+     delta_h   3.600     #kJ/mol        #89cox/wag
+     -analytic -7.466061E+2  -1.2024182E-1  4.0983107E+4  2.6925857E+2  -2.5313893E+6
+     #References = LogK/DGf: Internal calculation; DHf/DHr: 89cox/wag; S°: 89cox/wag; Cp: 97asho/sas; V°: 97asho/sas;
+
+1.000S2O3-2 + 1.000H+  = HS2O3-
+     -llnl_gamma 3.6
+     log_k     1.720     
+     delta_h   8.253     #kJ/mol        #Internal calculation
+     -analytic 7.6374275E+2  1.2282727E-1  -4.3349734E+4  -2.7623629E+2  2.6917567E+6
+     #References = LogK/DGf: 04chi; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas;
+
+1.000S2O4-2 + 1.000H+  = HS2O4-
+     -llnl_gamma 3.6
+     log_k     2.500     
+     delta_h   3.818     #kJ/mol        #Internal calculation
+     -analytic 7.6785921E+2  1.2335334E-1  -4.3510905E+4  -2.7760746E+2  2.7308809E+6
+     #References = LogK/DGf: 04chi; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas;
+
+4.000HS- + 2.000Sb(OH)3 + 3.000H+  = HSb2S4- + 6.000H2O
+     -llnl_gamma 3.6
+     log_k    53.028     
+     delta_h -302.105    #kJ/mol        #Internal calculation
+     -analytic 2.0735093E+3  3.4443133E-1  -9.5834763E+4  -7.5796985E+2  6.5607411E+6
+     #References = LogK/DGf: 05bes/app; DHf/DHr: Internal calculation; S°: 05bes/app; Cp: 05bes/app; V°: 05bes/app;
+
+1.000Sc+3 + 2.000H2O  = HScO2 + 3.000H+
+     -llnl_gamma 3.4
+     log_k   -16.096     
+     delta_h  164.044    #kJ/mol        #97asho/sas
+     -analytic 2.8354404E+2  4.2565645E-2  -1.6343969E+4  -1.0286017E+2  -2.659603E+5
+     #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas;
+
+1.000SeO3-2 + 1.000H+  = HSeO3-
+     -llnl_gamma 3.6
+     log_k     7.286     
+     delta_h  -5.164     #kJ/mol        #97asho/sas
+     -analytic 7.9466768E+2  1.2793535E-1  -4.4347573E+4  -2.8632224E+2  2.8181559E+6
+     #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas;
+
+1.000SeO4-2 + 1.000H+  = HSeO4-
+     -llnl_gamma 3.6
+     log_k     1.906     
+     delta_h  17.563     #kJ/mol        #97asho/sas
+     -analytic 7.9284475E+2  1.2748453E-1  -4.5582806E+4  -2.8605958E+2  2.8243941E+6
+     #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas;
+
+1.000H4SiO4  = HSiO3- + 1.000H2O + 1.000H+
+     -llnl_gamma 3.6
+     log_k    -9.819     
+     delta_h  26.884     #kJ/mol        #Internal calculation
+     -analytic -1.8375672E+2  -5.0579914E-2  4.6983651E+3  7.0958395E+1  -2.0642699E+5
+     #References = LogK/DGf: 01fel/cho; DHf/DHr: Internal calculation; S°: 97sve/sho; Cp: 97sve/sho; V°: 97sve/sho;
+
+1.000Sn+2 + 2.000H2O  = HSnO2- + 3.000H+
+     -llnl_gamma 3.6
+     log_k   -16.587     
+     delta_h  69.671     #kJ/mol        #97asho/sas
+     -analytic -3.493042E+2  -6.1507829E-2  1.6925159E+4  1.2555105E+2  -1.4559988E+6
+     #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas;
+
+1.000SO3-2 + 1.000H+  = HSO3-
+     -llnl_gamma 4.2
+     log_k     7.170     
+     delta_h   3.667     #kJ/mol        #Internal calculation
+     -analytic 8.1037351E+2  1.3067603E-1  -4.535994E+4  -2.9173714E+2  2.8319627E+6
+     #References = LogK/DGf: 04chi; DHf/DHr: Internal calculation; S°: 04chi; Cp: 97asho/sas; V°: 97asho/sas;
+
+1.000SO4-2 + 1.000H+  = HSO4-
+     -llnl_gamma 3.6
+     log_k     1.982     
+     delta_h  22.440     #kJ/mol        #04chi
+     -analytic 8.1698008E+2  1.2949832E-1  -4.7437431E+4  -2.9402094E+2  2.9364246E+6
+     #References = LogK/DGf: Internal calculation; DHf/DHr: 04chi; S°: 04chi; Cp: 97asho/sas; V°: 97asho/sas;
+
+1.000Tl+3 + 2.000H2O  = HTlO2 + 3.000H+
+     -llnl_gamma 3.4
+     log_k    -3.302     
+     delta_h  100.748    #kJ/mol        #Internal calculation
+     -analytic 1.4438534E+2  1.8619426E-2  -2.2648729E+3  -5.3249839E+1  -1.2337586E+6
+     #References = LogK/DGf: 81tur/whi; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas;
+
+1.000U+4 + 2.000H2O  = HUO2+ + 3.000H+
+     -llnl_gamma 4.1
+     log_k    -4.991     
+     delta_h  96.790     #kJ/mol        #97bsho/sas
+     -analytic 4.2213458E+2  6.7242242E-2  -2.4043395E+4  -1.5172768E+2  7.9192177E+5
+     #References = LogK/DGf: 97bsho/sas; DHf/DHr: Internal calculation; S°: 97bsho/sas; Cp: 97bsho/sas; V°: 97bsho/sas;
+
+1.000U+3 + 2.000H2O  = HUO2 + 3.000H+
+     -llnl_gamma 3.4
+     log_k   -21.190     
+     delta_h  202.729    #kJ/mol        #97bsho/sas
+     -analytic 2.0720196E+2  2.8823161E-2  -1.2882635E+4  -7.4999805E+1  -7.28472E+5
+     #References = LogK/DGf: 97bsho/sas; DHf/DHr: Internal calculation; S°: 97bsho/sas; Cp: 97bsho/sas; V°: 97bsho/sas;
+
+1.000U+4 + 3.000H2O  = HUO3- + 5.000H+
+     -llnl_gamma 3.6
+     log_k   -16.557     
+     delta_h  104.650    #kJ/mol        #97bsho/sas
+     -analytic 1.8339274E+2  2.3291824E-2  -1.678554E+4  -6.4303956E+1  7.5744435E+5
+     #References = LogK/DGf: 97bsho/sas; DHf/DHr: Internal calculation; S°: 97bsho/sas; Cp: 97bsho/sas; V°: 97bsho/sas;
+
+1.000UO2+2 + 2.000H2O  = HUO4- + 3.000H+
+     -llnl_gamma 3.6
+     log_k   -19.233     
+     delta_h  72.175     #kJ/mol        #97bsho/sas
+     -analytic -3.1939827E+2  -5.428582E-2  1.3137453E+4  1.146927E+2  -1.0233544E+6
+     #References = LogK/DGf: 97bsho/sas; DHf/DHr: Internal calculation; S°: 97bsho/sas; Cp: 97bsho/sas; V°: 97bsho/sas;
+
+1.000VO2+ + 2.000H2O  = HVO4-2 + 3.000H+
+     -llnl_gamma 4.7
+     log_k   -15.143     
+     delta_h  62.301     #kJ/mol        #97asho/sas
+     -analytic -6.2765274E+2  -1.1126012E-1  2.3415516E+4  2.3346197E+2  -9.3695934E+5
+     #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas;
+
+1.000WO4-2 + 1.000H+  = HWO4-
+     -llnl_gamma 3.6
+     log_k     3.592     
+     delta_h   6.318     #kJ/mol        #97asho/sas
+     -analytic 7.9451317E+2  1.2806542E-1  -4.5447474E+4  -2.8660145E+2  2.8893928E+6
+     #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas;
+
+1.000Y+3 + 2.000H2O  = HYO2 + 3.000H+
+     -llnl_gamma 3.4
+     log_k   -25.991     
+     delta_h  221.152    #kJ/mol        #97asho/sas
+     -analytic 2.6793461E+2  3.9922729E-2  -1.8227636E+4  -9.7265274E+1  -3.5702822E+5
+     #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas;
+
+1.000Zn+2 + 2.000H2O  = HZnO2- + 3.000H+
+     -llnl_gamma 3.6
+     log_k   -28.140     
+     delta_h  144.668    #kJ/mol        #14aki/tag
+     -analytic -2.8915838E+2  -5.200839E-2  8.6724758E+3  1.0491204E+2  -1.0810376E+6
+     #References = LogK/DGf: Internal calculation; DHf/DHr: 14aki/tag; S°: 14aki/tag; Cp: 14aki/tag; V°: 14aki/tag;
+
+1.000ZrO+2 + 1.000H2O  = HZrO2+ + 1.000H+
+     -llnl_gamma 4.1
+     log_k    -3.357     
+     delta_h   2.913     #kJ/mol        #97asho/sas
+     -analytic 3.5560139E+2  5.4759312E-2  -2.3278403E+4  -1.2787202E+2  1.706986E+6
+     #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas;
+
+1.000ZrO+2 + 2.000H2O  = HZrO3- + 3.000H+
+     -llnl_gamma 3.6
+     log_k   -14.263     
+     delta_h  65.514     #kJ/mol        #97asho/sas
+     -analytic -1.218036E+2  -2.6025908E-2  6.8865585E+2  4.5970138E+1  -6.7540487E+4
+     #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas;
+
+1.000Cl- + 1.000In+3  = InCl+2
+     -llnl_gamma 5.7
+     log_k     3.272     
+     delta_h  -5.365     #kJ/mol        #97sve/sho
+     -analytic 8.0564469E+2  1.3148007E-1  -4.3715289E+4  -2.9287704E+2  2.6449007E+6
+     #References = LogK/DGf: 97sve/sho; DHf/DHr: Internal calculation; S°: 97sve/sho; Cp: 97sve/sho; V°: 97sve/sho;
+
+1.000F- + 1.000In+3  = InF+2
+     -llnl_gamma 5.7
+     log_k     4.640     
+     delta_h  26.865     #kJ/mol        #97sve/sho
+     -analytic 8.9887292E+2  1.4513136E-1  -4.9986234E+4  -3.2431973E+2  2.9031673E+6
+     #References = LogK/DGf: 97sve/sho; DHf/DHr: Internal calculation; S°: 97sve/sho; Cp: 97sve/sho; V°: 97sve/sho;
+
+1.000In+3 + 1.000H2O  = InO+ + 2.000H+
+     -llnl_gamma 4.1
+     log_k    -7.828     
+     delta_h  99.167     #kJ/mol        #97asho/sas
+     -analytic 2.0224088E+2  3.2825218E-2  -1.137909E+4  -7.3174996E+1  -5.5401319E+4
+     #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas;
+
+1.000In+3 + 2.000H2O  = InO2- + 4.000H+
+     -llnl_gamma 3.6
+     log_k   -22.033     
+     delta_h  182.466    #kJ/mol        #97asho/sas
+     -analytic -1.6540867E+2  -3.0638101E-2  4.1319219E+3  6.1725725E+1  -1.2520057E+6
+     #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas;
+
+1.000In+3 + 1.000H2O  = InOH+2 + 1.000H+
+     -llnl_gamma 5.7
+     log_k    -4.016     
+     delta_h  24.892     #kJ/mol        #97asho/sas
+     -analytic 2.0215457E+2  3.0376701E-2  -1.2788621E+4  -7.2869098E+1  7.0895805E+5
+     #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas;
+
+1.000Al+3 + 1.000K+ + 2.000H2O  = KAlO2 + 4.000H+
+     -llnl_gamma 3.4
+     log_k   -24.224     
+     delta_h  211.675    #kJ/mol        #97apok/hel
+     -analytic 6.4898432E+2  9.8197261E-2  -4.4681059E+4  -2.3170404E+2  1.841148E+6
+     #References = LogK/DGf: Internal calculation; DHf/DHr: 97apok/hel; S°: 97apok/hel; Cp: 97apok/hel; V°: 97apok/hel;
+
+1.000H2AsO4- + 1.000K+  = KAsO4-2 + 2.000H+
+     -llnl_gamma 4.7
+     log_k   -14.003     
+     delta_h  119.613    #kJ/mol        #Internal calculation
+     -analytic -2.5155995E+2  -5.1873394E-2  1.0009804E+4  9.4532025E+1  -1.2856822E+6
+     #References = LogK/DGf: 07mar/acc; DHf/DHr: Internal calculation; S°: 07mar/acc; Cp: 07mar/acc; V°: 07mar/acc;
+
+1.000Br- + 1.000K+  = KBr
+     -llnl_gamma 3.4
+     log_k    -1.746     
+     delta_h  14.345     #kJ/mol        #97sve/sho
+     -analytic 6.5418733E+2  1.0441228E-1  -3.6116244E+4  -2.3806364E+2  2.0573498E+6
+     #References = LogK/DGf: 97sve/sho; DHf/DHr: Internal calculation; S°: 97sve/sho; Cp: 97sve/sho; V°: 97sve/sho;
+
+1.000Cl- + 1.000K+  = KCl
+     -llnl_gamma 3.4
+     log_k    -0.500     
+     delta_h   4.180     #kJ/mol        #97smi/mar
+     -analytic 7.8954315E+2  1.2046911E-1  -4.4722195E+4  -2.8553339E+2  2.7176259E+6
+     #References = LogK/DGf: 97smi/mar; DHf/DHr: 97smi/mar; S°: Internal calculation; Cp: 97bpok/hel; V°: 97bpok/hel;
+
+1.000H2AsO4- + 1.000K+  = KH2AsO4
+     -llnl_gamma 3.4
+     log_k    -1.903     
+     delta_h  13.748     #kJ/mol        #Internal calculation
+     -analytic 6.6054606E+2  1.0281261E-1  -3.6976883E+4  -2.3970458E+2  2.1380303E+6
+     #References = LogK/DGf: 07mar/acc; DHf/DHr: Internal calculation; S°: 07mar/acc; Cp: 07mar/acc; V°: 07mar/acc;
+
+1.000K+ + 1.000H2PO4-  = KH2PO4
+     -llnl_gamma 3.4
+     log_k     0.440     
+     #References = LogK/DGf: 97smi/mar;
+     #References = LogK/DGf: 97smi/mar; V°: Default value;
+
+1.000H2AsO4- + 1.000K+  = KHAsO4- + 1.000H+
+     -llnl_gamma 3.6
+     log_k    -6.434     
+     delta_h   9.920     #kJ/mol        #Internal calculation
+     -analytic 1.4673963E+2  1.732212E-2  -8.6601791E+3  -5.4068442E+1  3.9976775E+5
+     #References = LogK/DGf: 07mar/acc; DHf/DHr: Internal calculation; S°: 07mar/acc; Cp: 07mar/acc; V°: 07mar/acc;
+
+1.000K+ + 1.000H2PO4-  = KHPO4- + 1.000H+
+     -llnl_gamma 3.6
+     log_k    -6.432     
+     delta_h  31.590     #kJ/mol        #97smi/mar
+     -analytic 8.4152475E+2  1.2701276E-1  -4.7518124E+4  -3.0549408E+2  2.6202354E+6
+     #References = LogK/DGf: 89mar/smi; DHf/DHr: 97smi/mar; S°: Internal calculation; V°: Default value;
+
+1.000I- + 1.000K+  = KI
+     -llnl_gamma 3.4
+     log_k    -1.606     
+     delta_h   8.560     #kJ/mol        #97sve/sho
+     -analytic 6.1043989E+2  9.8873976E-2  -3.3332222E+4  -2.2276046E+2  1.9092154E+6
+     #References = LogK/DGf: 97sve/sho; DHf/DHr: Internal calculation; S°: 97sve/sho; Cp: 97sve/sho; V°: 97sve/sho;
+
+1.000K+ + 1.000H2O  = KOH + 1.000H+
+     -llnl_gamma 3.4
+     log_k   -14.461     
+     delta_h  66.438     #kJ/mol        #Internal calculation
+     -analytic 1.4239065E+2  1.6361293E-2  -1.1313422E+4  -5.1781943E+1  3.8638962E+5
+     #References = LogK/DGf: 76bae/mes; DHf/DHr: Internal calculation; S°: 97apok/hel; Cp: 97apok/hel; V°: 97apok/hel;
+
+1.000K+ + 2.000H2PO4-  = KP2O7-3 + 1.000H2O + 2.000H+
+     -llnl_gamma 6.7
+     log_k   -15.709     
+     delta_h  39.592     #kJ/mol        #76smi/mar
+     -analytic 1.6687934E+3  2.5762544E-1  -9.3691143E+4  -6.0894907E+2  5.3098665E+6
+     #References = LogK/DGf: 76smi/mar; DHf/DHr: 76smi/mar; S°: Internal calculation; V°: Default value;
+
+1.000K+ + 1.000H2PO4-  = KPO4-2 + 2.000H+
+     -llnl_gamma 4.7
+     log_k   -18.260     
+     #References = LogK/DGf: 97smi/mar;
+     #References = LogK/DGf: 97smi/mar; V°: Default value;
+
+1.000K+ + 1.000SO4-2  = KSO4-
+     -llnl_gamma 3.6
+     log_k     0.880     
+     delta_h   2.949     #kJ/mol        #Internal calculation
+     -analytic 9.1524972E+2  1.434877E-1  -5.1253575E+4  -3.315177E+2  3.1178195E+6
+     #References = LogK/DGf: 97sve/sho; DHf/DHr: Internal calculation; S°: 97sve/sho; Cp: 97sve/sho; V°: 97sve/sho;
+
+1.000Cl- + 1.000La+3  = LaCl+2
+     -llnl_gamma 5.7
+     log_k     0.321     
+     delta_h  14.100     #kJ/mol        #95haa/sho
+     -analytic 8.1634992E+2  1.3260344E-1  -4.6231329E+4  -2.9593873E+2  2.8247841E+6
+     #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho;
+
+2.000Cl- + 1.000La+3  = LaCl2+
+     -llnl_gamma 4.1
+     log_k    -0.018     
+     delta_h  19.241     #kJ/mol        #95haa/sho
+     -analytic 1.5772265E+3  2.5601738E-1  -8.725879E+4  -5.7351329E+2  5.1747592E+6
+     #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho;
+
+3.000Cl- + 1.000La+3  = LaCl3
+     -llnl_gamma 3.4
+     log_k    -0.356     
+     delta_h  12.158     #kJ/mol        #95haa/sho
+     -analytic 2.2943766E+3  3.7167037E-1  -1.2361533E+5  -8.3685398E+2  7.0938925E+6
+     #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho;
+
+4.000Cl- + 1.000La+3  = LaCl4-
+     -llnl_gamma 3.6
+     log_k    -0.768     
+     delta_h  -7.980     #kJ/mol        #95haa/sho
+     -analytic 2.1478018E+3  3.4713233E-1  -1.1261389E+5  -7.8597533E+2  6.2657631E+6
+     #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho;
+
+1.000HCO3- + 1.000La+3  = LaCO3+ + 1.000H+
+     -llnl_gamma 4.1
+     log_k    -3.195     
+     delta_h  -1.369     #kJ/mol        #95haa/sho
+     -analytic 8.8069985E+2  1.3716892E-1  -4.6016324E+4  -3.2253412E+2  2.4567447E+6
+     #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho;
+
+1.000F- + 1.000La+3  = LaF+2
+     -llnl_gamma 5.7
+     log_k     3.895     
+     delta_h  26.413     #kJ/mol        #95haa/sho
+     -analytic 9.0881585E+2  1.4587257E-1  -5.1579298E+4  -3.2743797E+2  3.0943233E+6
+     #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho;
+
+2.000F- + 1.000La+3  = LaF2+
+     -llnl_gamma 4.1
+     log_k     6.765     
+     delta_h  19.514     #kJ/mol        #95haa/sho
+     -analytic 1.7394142E+3  2.784031E-1  -9.6089752E+4  -6.2946264E+2  5.7065496E+6
+     #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho;
+
+3.000F- + 1.000La+3  = LaF3
+     -llnl_gamma 3.4
+     log_k     8.827     
+     delta_h  -0.995     #kJ/mol        #95haa/sho
+     -analytic 2.5428838E+3  4.0686124E-1  -1.3668365E+5  -9.2390776E+2  7.9316731E+6
+     #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho;
+
+4.000F- + 1.000La+3  = LaF4-
+     -llnl_gamma 3.6
+     log_k    10.524     
+     delta_h  -41.617    #kJ/mol        #95haa/sho
+     -analytic 2.5159075E+3  3.969999E-1  -1.3224947E+5  -9.1569334E+2  7.6129444E+6
+     #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho;
+
+1.000La+3 + 1.000H2PO4-  = LaH2PO4+2
+     -llnl_gamma 5.7
+     log_k     1.330     
+     delta_h  -7.975     #kJ/mol        #95haa/sho
+     -analytic 8.4941099E+2  1.3470811E-1  -4.8689854E+4  -3.0739008E+2  3.1716089E+6
+     #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho;
+
+1.000HCO3- + 1.000La+3  = LaHCO3+2
+     -llnl_gamma 5.7
+     log_k     2.009     
+     delta_h   6.972     #kJ/mol        #95haa/sho
+     -analytic 8.6124314E+2  1.3701914E-1  -4.9646784E+4  -3.1083503E+2  3.1619943E+6
+     #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho;
+
+1.000La+3 + 1.000NO3-  = LaNO3+2
+     -llnl_gamma 5.7
+     log_k     0.581     
+     delta_h  -29.415    #kJ/mol        #95haa/sho
+     -analytic 7.7848056E+2  1.2273421E-1  -4.3906053E+4  -2.8300449E+2  2.9375084E+6
+     #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho;
+
+1.000La+3 + 1.000H2O  = LaO+ + 2.000H+
+     -llnl_gamma 4.1
+     log_k   -18.163     
+     delta_h  159.159    #kJ/mol        #95haa/sho
+     -analytic 2.2239703E+2  3.5067195E-2  -1.6212712E+4  -7.9912578E+1  9.7837946E+4
+     #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho;
+
+1.000La+3 + 2.000H2O  = LaO2- + 4.000H+
+     -llnl_gamma 3.6
+     log_k   -40.798     
+     delta_h  298.184    #kJ/mol        #95haa/sho
+     -analytic -1.7159293E+2  -3.2272206E-2  -7.3662721E+2  6.4124208E+1  -1.4030409E+6
+     #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho;
+
+1.000La+3 + 2.000H2O  = LaO2H + 3.000H+
+     -llnl_gamma 3.4
+     log_k   -27.897     
+     delta_h  237.270    #kJ/mol        #95haa/sho
+     -analytic 2.4275405E+2  3.4272614E-2  -1.7828479E+4  -8.7402792E+1  -4.2667646E+5
+     #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho;
+
+1.000La+3 + 1.000H2O  = LaOH+2 + 1.000H+
+     -llnl_gamma 5.7
+     log_k    -8.634     
+     delta_h  85.057     #kJ/mol        #95haa/sho
+     -analytic 1.6651917E+2  2.4643621E-2  -1.234983E+4  -5.8705719E+1  3.7194078E+5
+     #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho;
+
+1.000La+3 + 1.000SO4-2  = LaSO4+
+     -llnl_gamma 4.1
+     log_k     3.723     
+     delta_h  18.143     #kJ/mol        #95haa/sho
+     -analytic 1.6377681E+3  2.572115E-1  -8.8909314E+4  -5.9381884E+2  5.0523657E+6
+     #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho;
+
+1.000Cl- + 1.000Li+  = LiCl
+     -llnl_gamma 3.4
+     log_k    -1.499     
+     delta_h   4.704     #kJ/mol        #97sve/sho
+     -analytic 7.6754981E+2  1.2375957E-1  -4.2240117E+4  -2.7980277E+2  2.4961357E+6
+     #References = LogK/DGf: 97sve/sho; DHf/DHr: Internal calculation; S°: 97sve/sho; Cp: 97sve/sho; V°: 97sve/sho;
+
+1.000Li+ + 1.000H2O  = LiOH + 1.000H+
+     -llnl_gamma 3.4
+     log_k   -13.643     
+     delta_h  56.014     #kJ/mol        #97asho/sas
+     -analytic 1.189022E+2  1.669755E-2  -8.4427854E+3  -4.4932738E+1  1.757402E+5
+     #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas;
+
+1.000Cl- + 1.000Lu+3  = LuCl+2
+     -llnl_gamma 5.7
+     log_k    -0.045     
+     delta_h  13.572     #kJ/mol        #95haa/sho
+     -analytic 8.3064858E+2  1.3557662E-1  -4.7247523E+4  -3.0126661E+2  2.9172513E+6
+     #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho;
+
+2.000Cl- + 1.000Lu+3  = LuCl2+
+     -llnl_gamma 4.1
+     log_k    -0.604     
+     delta_h  15.727     #kJ/mol        #95haa/sho
+     -analytic 1.6101226E+3  2.6205139E-1  -8.9751122E+4  -5.8552003E+2  5.4225656E+6
+     #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho;
+
+3.000Cl- + 1.000Lu+3  = LuCl3
+     -llnl_gamma 3.4
+     log_k    -1.162     
+     delta_h   3.412     #kJ/mol        #95haa/sho
+     -analytic 2.3529274E+3  3.8350168E-1  -1.2778178E+5  -8.5856737E+2  7.5221913E+6
+     #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho;
+
+4.000Cl- + 1.000Lu+3  = LuCl4-
+     -llnl_gamma 3.6
+     log_k    -1.721     
+     delta_h  -25.993    #kJ/mol        #95haa/sho
+     -analytic 2.2401583E+3  3.6276449E-1  -1.1968401E+5  -8.1942912E+2  7.02335E+6
+     #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho;
+
+1.000HCO3- + 1.000Lu+3  = LuCO3+ + 1.000H+
+     -llnl_gamma 4.1
+     log_k    -2.023     
+     delta_h  -11.057    #kJ/mol        #95haa/sho
+     -analytic 9.2406266E+2  1.4413121E-1  -4.7864568E+4  -3.3852843E+2  2.5909836E+6
+     #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho;
+
+1.000F- + 1.000Lu+3  = LuF+2
+     -llnl_gamma 5.7
+     log_k     4.848     
+     delta_h  25.714     #kJ/mol        #95haa/sho
+     -analytic 9.2299835E+2  1.4904399E-1  -5.2422765E+4  -3.3237886E+2  3.1725262E+6
+     #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho;
+
+2.000F- + 1.000Lu+3  = LuF2+
+     -llnl_gamma 4.1
+     log_k     8.524     
+     delta_h  14.338     #kJ/mol        #95haa/sho
+     -analytic 1.7748057E+3  2.8514005E-1  -9.8383425E+4  -6.4182001E+2  5.9403007E+6
+     #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho;
+
+3.000F- + 1.000Lu+3  = LuF3
+     -llnl_gamma 3.4
+     log_k    11.219     
+     delta_h  -12.652    #kJ/mol        #95haa/sho
+     -analytic 2.6041242E+3  4.1869268E-1  -1.4069815E+5  -9.4562169E+2  8.3599781E+6
+     #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho;
+
+4.000F- + 1.000Lu+3  = LuF4-
+     -llnl_gamma 3.6
+     log_k    13.456     
+     delta_h  -64.092    #kJ/mol        #95haa/sho
+     -analytic 2.6641587E+3  4.213141E-1  -1.4179985E+5  -9.6851144E+2  8.5159719E+6
+     #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho;
+
+1.000Lu+3 + 1.000H2PO4-  = LuH2PO4+2
+     -llnl_gamma 5.7
+     log_k     1.183     
+     delta_h  -13.375    #kJ/mol        #95haa/sho
+     -analytic 8.6590301E+2  1.3785804E-1  -4.9658355E+4  -3.1366862E+2  3.2788531E+6
+     #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho;
+
+1.000HCO3- + 1.000Lu+3  = LuHCO3+2
+     -llnl_gamma 5.7
+     log_k     1.936     
+     delta_h   1.528     #kJ/mol        #95haa/sho
+     -analytic 8.6599382E+2  1.3847482E-1  -4.9953347E+4  -3.1285684E+2  3.2307152E+6
+     #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho;
+
+1.000Lu+3 + 1.000NO3-  = LuNO3+2
+     -llnl_gamma 5.7
+     log_k     0.581     
+     delta_h  -41.640    #kJ/mol        #95haa/sho
+     -analytic 8.019714E+2  1.2673884E-1  -4.5031696E+4  -2.9209462E+2  3.0782758E+6
+     #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho;
+
+1.000Lu+3 + 1.000H2O  = LuO+ + 2.000H+
+     -llnl_gamma 4.1
+     log_k   -15.305     
+     delta_h  136.978    #kJ/mol        #95haa/sho
+     -analytic 2.2943238E+2  3.6792722E-2  -1.6134946E+4  -8.2523518E+1  2.3194775E+5
+     #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho;
+
+1.000Lu+3 + 2.000H2O  = LuO2- + 4.000H+
+     -llnl_gamma 3.6
+     log_k   -31.928     
+     delta_h  238.950    #kJ/mol        #95haa/sho
+     -analytic -1.6095972E+2  -2.9432083E-2  1.1122665E+2  6.0535033E+1  -1.0984226E+6
+     #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho;
+
+1.000Lu+3 + 2.000H2O  = LuO2H + 3.000H+
+     -llnl_gamma 3.4
+     log_k   -23.865     
+     delta_h  207.023    #kJ/mol        #95haa/sho
+     -analytic 3.1921803E+2  4.8163595E-2  -2.189193E+4  -1.1507882E+2  6.5556739E+4
+     #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho;
+
+1.000Lu+3 + 1.000H2O  = LuOH+2 + 1.000H+
+     -llnl_gamma 5.7
+     log_k    -7.608     
+     delta_h  74.709     #kJ/mol        #95haa/sho
+     -analytic 1.8512515E+2  2.8070592E-2  -1.3441099E+4  -6.5464972E+1  5.3052023E+5
+     #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho;
+
+1.000Lu+3 + 1.000SO4-2  = LuSO4+
+     -llnl_gamma 4.1
+     log_k     3.649     
+     delta_h  19.185     #kJ/mol        #95haa/sho
+     -analytic 1.6468397E+3  2.6057133E-1  -8.9434501E+4  -5.974135E+2  5.0976729E+6
+     #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho;
+
+1.000HCO3- + 1.000Mg+2  = Mg(HCO3)+
+     -llnl_gamma 4.1
+     log_k     1.038     
+     delta_h   1.841     #kJ/mol        #Internal calculation
+     -analytic 8.7719152E+2  1.3812485E-1  -5.0324694E+4  -3.1704995E+2  3.1978381E+6
+     #References = LogK/DGf: 06bla/pia; DHf/DHr: Internal calculation; S°: 74rea/lan; Cp: 95sho/kor; V°: 95sho/kor;
+
+4.000Mg+2 + 4.000H2O  = Mg4(OH)4+4 + 4.000H+
+     -llnl_gamma 11.6
+     log_k   -39.754     
+     delta_h  229.187    #kJ/mol        #Internal calculation
+     -analytic 1.3448905E+3  2.2219545E-1  -8.4561812E+4  -4.9120416E+2  4.2830869E+6
+     #References = LogK/DGf: 76bae/mes; DHf/DHr: Internal calculation; S°: 99yun/glu; V°: Default value;
+
+1.000H2AsO4- + 1.000Mg+2  = MgAsO4- + 2.000H+
+     -llnl_gamma 3.6
+     log_k   -12.735     
+     delta_h  99.689     #kJ/mol        #Internal calculation
+     -analytic 2.724103E+2  3.5612873E-2  -1.6231704E+4  -9.8493145E+1  2.1275459E+5
+     #References = LogK/DGf: 07mar/acc; DHf/DHr: Internal calculation; S°: 07mar/acc; Cp: 07mar/acc; V°: 07mar/acc;
+
+1.000Cl- + 1.000Mg+2  = MgCl+
+     -llnl_gamma 4.1
+     log_k     0.350     
+     delta_h  -1.729     #kJ/mol        #Internal calculation
+     -analytic 8.362486E+2  1.3422557E-1  -4.6833261E+4  -3.0373153E+2  2.9090756E+6
+     #References = LogK/DGf: 96bou; DHf/DHr: Internal calculation; S°: 97sve/sho; Cp: 97sve/sho; V°: 97sve/sho;
+
+1.000HCO3- + 1.000Mg+2  = MgCO3 + 1.000H+
+     -llnl_gamma 3.4
+     log_k    -7.347     
+     delta_h  23.505     #kJ/mol        #Internal calculation
+     -analytic 7.769792E+2  1.2651382E-1  -4.0717685E+4  -2.8627656E+2  2.0351429E+6
+     #References = LogK/DGf: 06bla/pia; DHf/DHr: Internal calculation; S°: 74rea/lan; Cp: 97sve/sho; V°: 97sve/sho;
+
+1.000F- + 1.000Mg+2  = MgF+
+     -llnl_gamma 4.1
+     log_k     1.149     
+     delta_h   3.388     #kJ/mol        #97sve/sho
+     -analytic 9.305036E+2  1.4739446E-1  -5.2880884E+4  -3.3670964E+2  3.3093949E+6
+     #References = LogK/DGf: 97sve/sho; DHf/DHr: Internal calculation; S°: 97sve/sho; Cp: 97sve/sho; V°: 97sve/sho;
+
+1.000H2AsO3- + 1.000Mg+2  = MgH2AsO3+
+     -llnl_gamma 4.1
+     log_k     1.674     
+     delta_h  -21.477    #kJ/mol        #Internal calculation
+     -analytic 6.4358587E+2  9.5687384E-2  -3.344971E+4  -2.342365E+2  1.8981183E+6
+     #References = LogK/DGf: 07mar/acc; DHf/DHr: Internal calculation; S°: 07mar/acc; Cp: 07mar/acc; V°: 07mar/acc;
+
+1.000H2AsO4- + 1.000Mg+2  = MgH2AsO4+
+     -llnl_gamma 4.1
+     log_k     1.512     
+     delta_h  -15.687    #kJ/mol        #Internal calculation
+     -analytic 8.3847159E+2  1.2866674E-1  -4.6573309E+4  -3.0382206E+2  2.904498E+6
+     #References = LogK/DGf: 07mar/acc; DHf/DHr: Internal calculation; S°: 07mar/acc; Cp: 07mar/acc; V°: 07mar/acc;
+
+1.000Mg+2 + 1.000H2PO4-  = MgH2PO4+
+     -llnl_gamma 4.1
+     log_k     1.170     
+     delta_h  13.510     #kJ/mol        #96bou
+     -analytic 9.8987559E+2  1.525131E-1  -5.3901944E+4  -3.5863715E+2  3.0254769E+6
+     #References = LogK/DGf: 81tur/whi; DHf/DHr: 96bou; S°: Internal calculation; V°: Default value;
+
+1.000H2AsO4- + 1.000Mg+2  = MgHAsO4 + 1.000H+
+     -llnl_gamma 3.4
+     log_k    -4.539     
+     delta_h  10.494     #kJ/mol        #Internal calculation
+     -analytic 9.2236556E+2  1.4553155E-1  -4.9509414E+4  -3.3734707E+2  2.711604E+6
+     #References = LogK/DGf: 07mar/acc; DHf/DHr: Internal calculation; S°: 07mar/acc; Cp: 07mar/acc; V°: 07mar/acc;
+
+1.000Mg+2 + 1.000H2PO4-  = MgHPO4 + 1.000H+
+     -llnl_gamma 3.4
+     log_k    -4.303     
+     delta_h  16.152     #kJ/mol        #76smi/mar
+     -analytic 9.8486594E+2  1.525131E-1  -5.4039945E+4  -3.5863715E+2  3.0254769E+6
+     #References = LogK/DGf: 63tay/fra, 76smi/mar; DHf/DHr: 76smi/mar; S°: Internal calculation; V°: Default value;
+
+1.000Mg+2 + 1.000H2O  = MgOH+ + 1.000H+
+     -llnl_gamma 4.1
+     log_k   -11.681     
+     delta_h  62.834     #kJ/mol        #Internal calculation
+     -analytic 2.435508E+2  3.4906997E-2  -1.7787625E+4  -8.7502059E+1  9.3682965E+5
+     #References = LogK/DGf: 97sve/sho; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas;
+
+1.000Mg+2 + 2.000H2PO4-  = MgP2O7-2 + 1.000H2O + 2.000H+
+     -llnl_gamma 4.7
+     log_k   -10.609     
+     delta_h  45.031     #kJ/mol        #76smi/mar
+     -analytic 1.8187626E+3  2.8312577E-1  -1.0130344E+5  -6.6209214E+2  5.715108E+6
+     #References = LogK/DGf: 76smi/mar; DHf/DHr: 76smi/mar; S°: Internal calculation; V°: Default value;
+
+1.000Mg+2 + 1.000H2PO4-  = MgPO4- + 2.000H+
+     -llnl_gamma 3.6
+     log_k   -14.710     
+     delta_h  31.170     #kJ/mol        #96bou
+     -analytic 1.0920963E+3  1.6933732E-1  -6.1181105E+4  -4.001966E+2  3.3929399E+6
+     #References = LogK/DGf: 81tur/whi; DHf/DHr: 96bou; S°: Internal calculation; V°: Default value;
+
+1.000Mg+2 + 1.000SO4-2  = MgSO4
+     -llnl_gamma 3.4
+     log_k     2.230     
+     delta_h   5.860     #kJ/mol        #76smi/mar
+     -analytic 1.6922933E+3  2.6688291E-1  -9.1845736E+4  -6.1481011E+2  5.3091773E+6
+     #References = LogK/DGf: 76smi/mar; DHf/DHr: 76smi/mar; S°: Internal calculation; Cp: 97mcc/sho; V°: 97mcc/sho;
+
+1.000H2AsO4- + 1.000Mn+2  = MnAsO4- + 2.000H+
+     -llnl_gamma 3.6
+     log_k   -12.330     
+     delta_h  78.986     #kJ/mol        #Internal calculation
+     -analytic 2.3867904E+2  3.2373438E-2  -1.328689E+4  -8.7779659E+1  9.8538805E+4
+     #References = LogK/DGf: 07mar/acc; DHf/DHr: Internal calculation; S°: 07mar/acc; Cp: 07mar/acc; V°: 07mar/acc;
+
+1.000Cl- + 1.000Mn+2  = MnCl+
+     -llnl_gamma 4.1
+     log_k    -0.126     
+     delta_h  19.022     #kJ/mol        #97sve/sho
+     -analytic 8.5360276E+2  1.3944778E-1  -4.8024815E+4  -3.0980373E+2  2.8765919E+6
+     #References = LogK/DGf: 97sve/sho; DHf/DHr: Internal calculation; S°: 97sve/sho; Cp: 97sve/sho; V°: 97sve/sho;
+
+1.000F- + 1.000Mn+2  = MnF+
+     -llnl_gamma 4.1
+     log_k     0.920     
+     delta_h   2.479     #kJ/mol        #97sve/sho
+     -analytic 8.8233139E+2  1.4187932E-1  -4.9330512E+4  -3.202196E+2  3.0317368E+6
+     #References = LogK/DGf: 97sve/sho; DHf/DHr: Internal calculation; S°: 97sve/sho; Cp: 97sve/sho; V°: 97sve/sho;
+
+1.000H2AsO4- + 1.000Mn+2  = MnH2AsO4+
+     -llnl_gamma 4.1
+     log_k     1.006     
+     delta_h  -2.373     #kJ/mol        #Internal calculation
+     -analytic 8.5232998E+2  1.3468648E-1  -4.7596222E+4  -3.0908643E+2  2.9309634E+6
+     #References = LogK/DGf: 07mar/acc; DHf/DHr: Internal calculation; S°: 07mar/acc; Cp: 07mar/acc; V°: 07mar/acc;
+
+1.000Mn+2 + 1.000H2PO4-  = MnH2PO4+
+     -llnl_gamma 4.1
+     log_k     1.343     
+     #References = LogK/DGf: 79mat/spo;
+     #References = LogK/DGf: 79mat/spo; V°: Default value;
+
+1.000H2AsO4- + 1.000Mn+2  = MnHAsO4 + 1.000H+
+     -llnl_gamma 3.4
+     log_k    -4.065     
+     delta_h   9.357     #kJ/mol        #Internal calculation
+     -analytic 8.9132777E+2  1.4178862E-1  -4.7598059E+4  -3.2624407E+2  2.5998729E+6
+     #References = LogK/DGf: 07mar/acc; DHf/DHr: Internal calculation; S°: 07mar/acc; Cp: 07mar/acc; V°: 07mar/acc;
+
+1.000Mn+2 + 1.000H2PO4-  = MnHPO4 + 1.000H+
+     -llnl_gamma 3.4
+     log_k    -3.632     
+     #References = LogK/DGf: 79mat/spo;
+     #References = LogK/DGf: 79mat/spo; V°: Default value;
+
+1.000Mn+2 + 1.000H2O  = MnO + 2.000H+
+     -llnl_gamma 3.4
+     log_k   -22.195     
+     delta_h  122.917    #kJ/mol        #97asho/sas
+     -analytic 2.6391741E+2  4.249812E-2  -1.8624121E+4  -9.7751419E+1  4.9443928E+5
+     #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas;
+
+1.000Mn+2 + 2.000H2O  = MnO2-2 + 4.000H+
+     -llnl_gamma 4.7
+     log_k   -48.274     
+     delta_h  235.076    #kJ/mol        #97asho/sas
+     -analytic -1.0163249E+3  -1.6829842E-1  4.5018798E+4  3.6720843E+2  -3.680045E+6
+     #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas;
+
+1.000Mn+2 + 1.000H2O  = MnOH+ + 1.000H+
+     -llnl_gamma 4.1
+     log_k   -10.613     
+     delta_h  60.303     #kJ/mol        #97asho/sas
+     -analytic 1.9891301E+2  3.0037154E-2  -1.3547092E+4  -7.2431629E+1  5.4959243E+5
+     #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas;
+
+1.000Mn+2 + 1.000H2PO4-  = MnPO4- + 2.000H+
+     -llnl_gamma 3.6
+     log_k   -12.344     
+     #References = LogK/DGf: 79mat/spo;
+     #References = LogK/DGf: 79mat/spo; V°: Default value;
+
+1.000Mn+2 + 1.000SO4-2  = MnSO4
+     -llnl_gamma 3.4
+     log_k     1.993     
+     delta_h   9.555     #kJ/mol        #97sve/sho
+     -analytic 1.6669915E+3  2.6400874E-1  -9.0477378E+4  -6.0575091E+2  5.2127865E+6
+     #References = LogK/DGf: 97sve/sho; DHf/DHr: Internal calculation; S°: 97sve/sho; Cp: 97sve/sho; V°: 97sve/sho;
+
+1.33333333333333NH3 + 0.333333333333333N2 + 1.000H+  = N2H5+
+     -llnl_gamma 4.1
+     log_k   -19.616     
+     delta_h  104.619    #kJ/mol        #97asho/sas
+     -analytic 5.8563027E+1  -2.6409537E-3  -9.6379895E+3  -1.9202698E+1  2.1777513E+5
+     #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas;
+
+1.33333333333333NH3 + 0.333333333333333N2 + 2.000H+  = N2H6+2
+     -llnl_gamma 5.7
+     log_k   -20.643     
+     delta_h  95.382     #kJ/mol        #97asho/sas
+     -analytic -9.7146654E+1  -2.8900934E-2  -1.478413E+3  3.7243242E+1  -1.8457957E+5
+     #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas;
+
+0.666666666666667N2 + 0.666666666666667NO2- + 0.666666666666667H+  = N2O + 0.333333333333333H2O
+     -llnl_gamma 3.4
+     log_k    -7.654     
+     delta_h  42.826     #kJ/mol        #01sch/sho
+     -analytic 1.7863969E+2  3.8081879E-2  -9.2432665E+3  -6.8377311E+1  2.2661515E+5
+     #References = LogK/DGf: 01sch/sho; DHf/DHr: Internal calculation; S°: 01sch/sho; Cp: 01sch/sho; V°: 01sch/sho;
+
+0.666666666666667N2 + 0.666666666666667NO2- + 0.666666666666667H2O  = N2O2-2 + 1.33333333333333H+
+     -llnl_gamma 4.7
+     log_k   -53.671     
+     delta_h  257.189    #kJ/mol        #97asho/sas
+     -analytic -1.0223894E+3  -1.6683336E-1  4.3874461E+4  3.6864883E+2  -3.6351903E+6
+     #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas;
+
+2.000Na+ + 2.000H2PO4-  = Na2P2O7-2 + 1.000H2O + 2.000H+
+     -llnl_gamma 4.7
+     log_k   -13.620     
+     #References = LogK/DGf: 76smi/mar;
+     #References = LogK/DGf: 76smi/mar; V°: Default value;
+
+1.000Al+3 + 1.000Na+ + 2.000H2O  = NaAlO2 + 4.000H+
+     -llnl_gamma 3.4
+     log_k   -23.631     
+     delta_h  190.348    #kJ/mol        #95pok/hel
+     -analytic 7.0419419E+2  1.1134123E-1  -4.7487012E+4  -2.5312881E+2  2.1869214E+6
+     #References = LogK/DGf: Internal calculation; DHf/DHr: 95pok/hel; S°: 95pok/hel; Cp: 95pok/hel; V°: 95pok/hel;
+
+1.000H2AsO4- + 1.000Na+  = NaAsO4-2 + 2.000H+
+     -llnl_gamma 4.7
+     log_k   -13.867     
+     delta_h  87.299     #kJ/mol        #Internal calculation
+     -analytic -3.4933341E+2  -7.1708066E-2  1.6125209E+4  1.2933599E+2  -1.535333E+6
+     #References = LogK/DGf: 07mar/acc; DHf/DHr: Internal calculation; S°: 07mar/acc; Cp: 07mar/acc; V°: 07mar/acc;
+
+1.000B(OH)3 + 1.000Na+ + 1.000H2O  = NaB(OH)4 + 1.000H+
+     -llnl_gamma 3.0
+     log_k    -8.977     
+     delta_h  13.466     #kJ/mol        #95pok/sch
+     -analytic -2.9853208E+1  3.3203413E-3  2.8438652E+3  5.8780992E+0  -3.7313403E+5
+     #References = LogK/DGf: 95pok/sch; DHf/DHr: Internal calculation; S°: 95pok/sch; Cp: 95pok/sch; V°: 95pok/sch;
+
+1.000Br- + 1.000Na+  = NaBr
+     -llnl_gamma 3.4
+     log_k    -1.369     
+     delta_h   8.228     #kJ/mol        #97sve/sho
+     -analytic 7.7683714E+2  1.2166393E-1  -4.318765E+4  -2.8215325E+2  2.5371295E+6
+     #References = LogK/DGf: 97sve/sho; DHf/DHr: Internal calculation; S°: 97sve/sho; Cp: 97sve/sho; V°: 97sve/sho;
+
+1.000HCO3- + 1.000Na+  = NaCO3- + 1.000H+
+     -llnl_gamma 3.6
+     log_k    -9.057     
+     delta_h  32.452     #kJ/mol        #Internal calculation
+     -analytic 8.7000767E+2  1.1461962E-1  -4.8239216E+4  -3.1451953E+2  2.3836494E+6
+     #References = LogK/DGf: 90nor/plu; DHf/DHr: Internal calculation; S°: 13ste/ben; V°: Default value;
+
+1.000F- + 1.000Na+  = NaF
+     -llnl_gamma 3.4
+     log_k    -0.970     
+     delta_h   7.196     #kJ/mol        #97sve/sho
+     -analytic 8.349296E+2  1.3086137E-1  -4.6137375E+4  -3.0331266E+2  2.6984991E+6
+     #References = LogK/DGf: 97sve/sho; DHf/DHr: Internal calculation; S°: 97sve/sho; Cp: 97sve/sho; V°: 97sve/sho;
+
+1.000H2AsO3- + 1.000Na+  = NaH2AsO3
+     -llnl_gamma 3.4
+     log_k     0.273     
+     delta_h  -8.134     #kJ/mol        #Internal calculation
+     -analytic 5.4981154E+2  8.1312652E-2  -2.8352689E+4  -2.0026573E+2  1.4985828E+6
+     #References = LogK/DGf: 07mar/acc; DHf/DHr: Internal calculation; S°: 07mar/acc; Cp: 07mar/acc; V°: 07mar/acc;
+
+1.000H2AsO4- + 1.000Na+  = NaH2AsO4
+     -llnl_gamma 3.4
+     log_k    -1.788     
+     delta_h   9.245     #kJ/mol        #Internal calculation
+     -analytic 7.4433644E+2  1.1409449E-1  -4.206536E+4  -2.6964583E+2  2.5038843E+6
+     #References = LogK/DGf: 07mar/acc; DHf/DHr: Internal calculation; S°: 07mar/acc; Cp: 07mar/acc; V°: 07mar/acc;
+
+1.000Na+ + 1.000H2PO4-  = NaH2PO4
+     -llnl_gamma 3.4
+     log_k     0.410     
+     #References = LogK/DGf: 97smi/mar;
+     #References = LogK/DGf: 97smi/mar; V°: Default value;
+
+1.000H2AsO4- + 1.000Na+  = NaHAsO4- + 1.000H+
+     -llnl_gamma 3.6
+     log_k    -6.298     
+     delta_h   7.794     #kJ/mol        #Internal calculation
+     -analytic 1.8757937E+2  2.0070146E-2  -1.1257017E+4  -6.8100531E+1  5.6937493E+5
+     #References = LogK/DGf: 07mar/acc; DHf/DHr: Internal calculation; S°: 07mar/acc; Cp: 07mar/acc; V°: 07mar/acc;
+
+1.000HCO3- + 1.000Na+  = NaHCO3
+     -llnl_gamma 3.4
+     log_k    -0.247     
+     delta_h  11.979     #kJ/mol        #Internal calculation
+     -analytic 7.8588594E+2  1.1461962E-1  -4.319257E+4  -2.8380335E+2  2.3836494E+6
+     #References = LogK/DGf: 90nor/plu; DHf/DHr: Internal calculation; S°: 13ste/ben; V°: Default value;
+
+1.000Na+ + 2.000H2PO4-  = NaHP2O7-2 + 1.000H2O + 1.000H+
+     -llnl_gamma 4.7
+     log_k    -7.010     
+     #References = LogK/DGf: 76smi/mar;
+     #References = LogK/DGf: 76smi/mar; V°: Default value;
+
+1.000Na+ + 1.000H2PO4-  = NaHPO4- + 1.000H+
+     -llnl_gamma 3.6
+     log_k    -6.340     
+     delta_h  34.940     #kJ/mol        #97smi/mar
+     -analytic 8.9613811E+2  1.3295816E-1  -5.061644E+4  -3.2469905E+2  2.7641778E+6
+     #References = LogK/DGf: 97smi/mar; DHf/DHr: 97smi/mar; S°: Internal calculation; V°: Default value;
+
+1.000I- + 1.000Na+  = NaI
+     -llnl_gamma 3.4
+     log_k    -1.553     
+     delta_h   6.654     #kJ/mol        #97sve/sho
+     -analytic 6.9652453E+2  1.1039538E-1  -3.8647875E+4  -2.5339072E+2  2.2785916E+6
+     #References = LogK/DGf: 97sve/sho; DHf/DHr: Internal calculation; S°: 97sve/sho; Cp: 97sve/sho; V°: 97sve/sho;
+
+1.000Na+ + 1.000H2O  = NaOH + 1.000H+
+     -llnl_gamma 3.4
+     log_k   -14.751     
+     delta_h  53.395     #kJ/mol        #Internal calculation
+     -analytic 5.6334876E+2  8.5075501E-2  -3.4107556E+4  -2.0591888E+2  1.8192148E+6
+     #References = LogK/DGf: 95pok/hel; DHf/DHr: Internal calculation; S°: 95pok/hel; Cp: 95pok/hel; V°: 95pok/hel;
+
+1.000Na+ + 2.000H2PO4-  = NaP2O7-3 + 1.000H2O + 2.000H+
+     -llnl_gamma 6.7
+     log_k   -15.519     
+     delta_h  38.336     #kJ/mol        #76smi/mar
+     -analytic 1.722698E+3  2.6357083E-1  -9.6548904E+4  -6.2815404E+2  5.4538089E+6
+     #References = LogK/DGf: 76smi/mar; DHf/DHr: 76smi/mar; S°: Internal calculation; V°: Default value;
+
+1.000Na+ + 1.000H2PO4-  = NaPO4-2 + 2.000H+
+     -llnl_gamma 4.7
+     log_k   -18.070     
+     #References = LogK/DGf: 97smi/mar;
+     #References = LogK/DGf: 97smi/mar; V°: Default value;
+
+1.000Na+ + 1.000SO4-2  = NaSO4-
+     -llnl_gamma 4.5
+     log_k     0.936     
+     delta_h  -2.788     #kJ/mol        #Internal calculation
+     -analytic 9.358708E+2  1.4438495E-1  -5.3022649E+4  -3.3839614E+2  3.3063776E+6
+     #References = LogK/DGf: 95pok/sch; DHf/DHr: Internal calculation; S°: 95pok/sch; Cp: 95pok/sch; V°: 95pok/sch;
+
+1.000Cl- + 1.000Nd+3  = NdCl+2
+     -llnl_gamma 4.5
+     log_k     0.321     
+     delta_h  14.723     #kJ/mol        #Internal calculation
+     -analytic 8.1545635E+2  1.3290054E-1  -4.5700896E+4  -2.959651E+2  2.7439937E+6
+     #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho;
+
+2.000Cl- + 1.000Nd+3  = NdCl2+
+     -llnl_gamma 4.5
+     log_k     0.056     
+     delta_h  20.320     #kJ/mol        #Internal calculation
+     -analytic 1.5608345E+3  2.5357847E-1  -8.5275485E+4  -5.6818794E+2  4.9403665E+6
+     #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho;
+
+3.000Cl- + 1.000Nd+3  = NdCl3
+     -llnl_gamma 3.4
+     log_k    -0.283     
+     delta_h  14.733     #kJ/mol        #95haa/sho
+     -analytic 2.2484686E+3  3.6383024E-1  -1.1928654E+5  -8.2107479E+2  6.6276816E+6
+     #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho;
+
+4.000Cl- + 1.000Nd+3  = NdCl4-
+     -llnl_gamma 3.6
+     log_k    -0.695     
+     delta_h  -3.159     #kJ/mol        #95haa/sho
+     -analytic 1.6636121E+3  2.8151179E-1  -8.1236994E+4  -6.1456541E+2  3.994219E+6
+     #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho;
+
+1.000HCO3- + 1.000Nd+3  = NdCO3+ + 1.000H+
+     -llnl_gamma 4.1
+     log_k    -2.609     
+     delta_h  -4.092     #kJ/mol        #95haa/sho
+     -analytic 7.1584766E+2  1.1644076E-1  -3.5928831E+4  -2.6401012E+2  1.8319354E+6
+     #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho;
+
+1.000F- + 1.000Nd+3  = NdF+2
+     -llnl_gamma 5.7
+     log_k     4.408     
+     delta_h  22.486     #kJ/mol        #95haa/sho
+     -analytic 9.0700608E+2  1.4596778E-1  -5.0799572E+4  -3.2720315E+2  3.0141621E+6
+     #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho;
+
+2.000F- + 1.000Nd+3  = NdF2+
+     -llnl_gamma 4.1
+     log_k     7.644     
+     delta_h  13.371     #kJ/mol        #95haa/sho
+     -analytic 1.7189021E+3  2.7521607E-1  -9.3572231E+4  -6.2275063E+2  5.4656127E+6
+     #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho;
+
+3.000F- + 1.000Nd+3  = NdF3
+     -llnl_gamma 3.4
+     log_k    10.000     
+     delta_h  -8.064     #kJ/mol        #95haa/sho
+     -analytic 2.4963871E+3  3.9902123E-1  -1.3185121E+5  -9.0812905E+2  7.4654683E+6
+     #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho;
+
+4.000F- + 1.000Nd+3  = NdF4-
+     -llnl_gamma 3.6
+     log_k    11.990     
+     delta_h  -48.613    #kJ/mol        #95haa/sho
+     -analytic 2.0115722E+3  3.2824571E-1  -9.923865E+4  -7.3716381E+2  5.2858774E+6
+     #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho;
+
+1.000Nd+3 + 1.000H2PO4-  = NdH2PO4+2
+     -llnl_gamma 5.7
+     log_k     1.103     
+     delta_h  -5.272     #kJ/mol        #95haa/sho
+     -analytic 8.4864766E+2  1.3506583E-1  -4.8254427E+4  -3.0743224E+2  3.0893002E+6
+     #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho;
+
+1.000HCO3- + 1.000Nd+3  = NdHCO3+2
+     -llnl_gamma 5.7
+     log_k     1.862     
+     delta_h   9.057     #kJ/mol        #95haa/sho
+     -analytic 8.6312092E+2  1.3775386E-1  -4.9329531E+4  -3.1183779E+2  3.0885476E+6
+     #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho;
+
+1.000NO3- + 1.000Nd+3  = NdNO3+2
+     -llnl_gamma 5.7
+     log_k     0.790     
+     delta_h  -27.851    #kJ/mol        #95haa/sho
+     -analytic 7.7708387E+2  1.2304454E-1  -4.3346102E+4  -2.8275638E+2  2.8504883E+6
+     #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho;
+
+1.000Nd+3 + 1.000H2O  = NdO+ + 2.000H+
+     -llnl_gamma 4.1
+     log_k   -17.064     
+     delta_h  154.131    #kJ/mol        #95haa/sho
+     -analytic 2.3819228E+2  3.8116357E-2  -1.6751761E+4  -8.570707E+1  1.4594807E+5
+     #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho;
+
+1.000Nd+3 + 2.000H2O  = NdO2- + 4.000H+
+     -llnl_gamma 3.6
+     log_k   -37.059     
+     delta_h  278.717    #kJ/mol        #95haa/sho
+     -analytic -1.6311882E+2  -3.0299566E-2  1.3119783E+2  6.0862948E+1  -1.417697E+6
+     #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho;
+
+1.000Nd+3 + 2.000H2O  = NdO2H + 3.000H+
+     -llnl_gamma 3.4
+     log_k   -26.358     
+     delta_h  230.105    #kJ/mol        #95haa/sho
+     -analytic 2.4107809E+2  3.4321221E-2  -1.7125691E+4  -8.6887028E+1  -4.6513406E+5
+     #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho;
+
+1.000Nd+3 + 1.000H2O  = NdOH+2 + 1.000H+
+     -llnl_gamma 5.7
+     log_k    -8.121     
+     delta_h  83.126     #kJ/mol        #95haa/sho
+     -analytic 1.7993266E+2  2.7345024E-2  -1.2939793E+4  -6.3642966E+1  4.1548299E+5
+     #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho;
+
+1.000Nd+3 + 1.000SO4-2  = NdSO4+
+     -llnl_gamma 4.1
+     log_k     3.723     
+     delta_h  19.640     #kJ/mol        #95haa/sho
+     -analytic 1.6353073E+3  2.5876186E-1  -8.8784189E+4  -5.9319153E+2  5.0547369E+6
+     #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho;
+
+3.000F- + 1.000NO2- + 4.000H+  = NF3 + 2.000H2O
+     -llnl_gamma 3.4
+     log_k   -59.035     
+     delta_h  398.898    #kJ/mol        #01sch/sho
+     -analytic 2.9348049E+3  4.6865606E-1  -1.8594797E+5  -1.0613021E+3  1.033171E+7
+     #References = LogK/DGf: 01sch/sho; DHf/DHr: Internal calculation; S°: 01sch/sho; Cp: 01sch/sho; V°: 01sch/sho;
+
+1.000NH3 + 1.000H+  = NH4+
+     -llnl_gamma 2.5
+     log_k     9.241     
+     delta_h  -51.750    #kJ/mol        #97asho/sas
+     -analytic 3.7494408E+1  -1.5452368E-3  -6.9560062E+2  -1.1496355E+1  2.655499E+5
+     #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas;
+
+1.000Ni+2 + 4.000CN-  = Ni(CN)4-2
+     -llnl_gamma 4.7
+     log_k    34.083     
+     delta_h -189.579    #kJ/mol        #05gam/bug
+     -analytic 3.1157118E+3  4.8046739E-1  -1.6103564E+5  -1.1305335E+3  1.0015423E+7
+     #References = LogK/DGf: Internal calculation; DHf/DHr: 05gam/bug; S°: 05gam/bug; V°: Default value;
+
+1.000Ni+2 + 5.000CN-  = Ni(CN)5-3
+     -llnl_gamma 6.7
+     log_k    33.337     
+     delta_h -203.321    #kJ/mol        #05gam/bug
+     -analytic 3.8659541E+3  5.956038E-1  -2.0178816E+5  -1.4037206E+3  1.2446798E+7
+     #References = LogK/DGf: Internal calculation; DHf/DHr: 05gam/bug; S°: 05gam/bug; V°: Default value;
+
+1.000H2AsO4- + 1.000Ni+2  = NiAsO4- + 2.000H+
+     -llnl_gamma 3.6
+     log_k   -10.665     
+     delta_h  84.853     #kJ/mol        #Internal calculation
+     -analytic 2.2480603E+2  2.9293092E-2  -1.2692869E+4  -8.1674589E+1  4.1399361E+4
+     #References = LogK/DGf: 07mar/acc; DHf/DHr: Internal calculation; S°: 07mar/acc; Cp: 07mar/acc; V°: 07mar/acc;
+
+1.000Cl- + 1.000Ni+2  = NiCl+
+     -llnl_gamma 4.1
+     log_k     0.151     
+     delta_h   5.242     #kJ/mol        #Internal calculation
+     -analytic 7.9675849E+2  1.2938975E-1  -4.4201147E+4  -2.8974022E+2  2.6676433E+6
+     #References = LogK/DGf: 05gam/bug; DHf/DHr: Internal calculation; S°: 97sve/sho; Cp: 97sve/sho; V°: 97sve/sho;
+
+1.000HCO3- + 1.000Ni+2  = NiCO3 + 1.000H+
+     -llnl_gamma 3.4
+     log_k    -6.056     
+     #References = LogK/DGf: 05gam/bug;
+     #References = LogK/DGf: 05gam/bug; V°: Default value;
+
+1.000F- + 1.000Ni+2  = NiF+
+     -llnl_gamma 4.1
+     log_k     1.501     
+     delta_h  13.990     #kJ/mol        #05gam/bug
+     -analytic 8.7794739E+2  1.3998113E-1  -4.9222365E+4  -3.1775043E+2  2.9480287E+6
+     #References = LogK/DGf: Internal calculation; DHf/DHr: 05gam/bug; S°: 05gam/bug; Cp: 97sve/sho; V°: 97sve/sho;
+
+1.000H2AsO4- + 1.000Ni+2  = NiH2AsO4+
+     -llnl_gamma 4.1
+     log_k     1.680     
+     delta_h  -9.191     #kJ/mol        #Internal calculation
+     -analytic 8.0557284E+2  1.2506729E-1  -4.4376502E+4  -2.9209319E+2  2.704456E+6
+     #References = LogK/DGf: 07mar/acc; DHf/DHr: Internal calculation; S°: 07mar/acc; Cp: 07mar/acc; V°: 07mar/acc;
+
+1.000H2AsO4- + 1.000Ni+2  = NiHAsO4 + 1.000H+
+     -llnl_gamma 3.4
+     log_k    -3.786     
+     delta_h  12.531     #kJ/mol        #Internal calculation
+     -analytic 8.9542941E+2  1.4271702E-1  -4.783787E+4  -3.2756597E+2  2.5977159E+6
+     #References = LogK/DGf: 05gam/bug; DHf/DHr: Internal calculation; S°: 07mar/acc; Cp: 07mar/acc; V°: 07mar/acc;
+
+1.000Ni+2 + 2.000H2PO4-  = NiHP2O7- + 1.000H2O + 1.000H+
+     -llnl_gamma 3.6
+     log_k    -3.200     
+     #References = LogK/DGf: 05gam/bug;
+     #References = LogK/DGf: 05gam/bug; V°: Default value;
+
+1.000Ni+2 + 1.000H2PO4-  = NiHPO4 + 1.000H+
+     -llnl_gamma 3.4
+     log_k    -4.091     
+     #References = LogK/DGf: 05gam/bug;
+     #References = LogK/DGf: 05gam/bug; V°: Default value;
+
+1.000Ni+2 + 1.000HS-  = NiHS+
+     -llnl_gamma 4.1
+     log_k     5.251     
+     #References = LogK/DGf: 05gam/bug;
+     #References = LogK/DGf: 05gam/bug; V°: Default value;
+
+1.000NO3- + 1.000Ni+2  = NiNO3+
+     -llnl_gamma 4.1
+     log_k     0.551     
+     #References = LogK/DGf: 05gam/bug;
+     #References = LogK/DGf: 05gam/bug; V°: Default value;
+
+1.000Ni+2 + 1.000H2O  = NiO + 2.000H+
+     -llnl_gamma 3.4
+     log_k   -19.501     
+     delta_h  98.873     #kJ/mol        #Internal calculation
+     -analytic 3.6026241E+2  5.7732513E-2  -2.4281238E+4  -1.3233624E+2  1.059672E+6
+     #References = LogK/DGf: 12bla; DHf/DHr: Internal calculation; S°: 12coo/oli; Cp: 97asho/sas; V°: 97asho/sas;
+
+1.000Ni+2 + 1.000H2O  = NiOH+ + 1.000H+
+     -llnl_gamma 4.1
+     log_k    -9.501     
+     delta_h  35.577     #kJ/mol        #Internal calculation
+     -analytic 2.3696944E+2  3.6212326E-2  -1.6157506E+4  -8.636598E+1  9.4514802E+5
+     #References = LogK/DGf: 98ply/zha; DHf/DHr: Internal calculation; S°: 12coo/oli; Cp: 97asho/sas; V°: 97asho/sas;
+
+1.000Ni+2 + 2.000H2PO4-  = NiP2O7-2 + 1.000H2O + 2.000H+
+     -llnl_gamma 4.7
+     log_k    -9.008     
+     delta_h   8.643     #kJ/mol        #Internal calculation
+     -analytic 1.7906449E+3  2.8122558E-1  -9.819552E+4  -6.5385543E+2  5.6688658E+6
+     #References = LogK/DGf: 05gam/bug; DHf/DHr: Internal calculation; S°: 82wag/eva; V°: Default value;
+
+1.000Ni+2 + 1.000SO4-2  = NiSO4
+     -llnl_gamma 3.4
+     log_k     2.420     
+     delta_h  10.150     #kJ/mol        #05gam/bug
+     -analytic 1.7287472E+3  2.7178368E-1  -9.5601893E+4  -6.2662385E+2  5.6741115E+6
+     #References = LogK/DGf: Internal calculation; DHf/DHr: 05gam/bug; S°: 05gam/bug; V°: Default value;
+
+0.166666666666667N2 + 0.666666666666667NO2- + 0.666666666666667H+  = NO + 0.333333333333333H2O
+     -llnl_gamma 3.4
+     log_k    -7.261     
+     delta_h  54.740     #kJ/mol        #01sch/sho
+     -analytic 5.4270966E+2  8.8266951E-2  -3.4476911E+4  -1.957306E+2  2.1042284E+6
+     #References = LogK/DGf: 01sch/sho; DHf/DHr: Internal calculation; S°: 01sch/sho; Cp: 01sch/sho; V°: 01sch/sho;
+
+1.000CN- + 0.500O2  = OCN-
+     -llnl_gamma 3.5
+     log_k    48.713     
+     delta_h -290.559    #kJ/mol        #97asho/sas
+     -analytic -7.470346E+1  -1.2812853E-2  2.0195896E+4  2.5943932E+1  -4.175178E+5
+     #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas;
+
+1.000H2O  = OH- + 1.000H+
+     -llnl_gamma 3.5
+     log_k   -14.002     
+     delta_h  55.815     #kJ/mol        #89cox/wag
+     -analytic -7.0195411E+2  -1.1273948E-1  3.6168089E+4  2.5360011E+2  -2.423262E+6
+     #References = LogK/DGf: Internal calculation; DHf/DHr: 89cox/wag; S°: 89cox/wag; Cp: 97asho/sas; V°: 97asho/sas;
+
+2.000H2PO4-  = P2O7-4 + 1.000H2O + 2.000H+
+     -llnl_gamma 9.6
+     log_k   -17.810     
+     delta_h  32.478     #kJ/mol        #Internal calculation
+     -analytic -1.5373765E+3  -2.4808173E-1  8.3161679E+4  5.5500874E+2  -5.2203742E+6
+     #References = LogK/DGf: 92gre/fug; DHf/DHr: Internal calculation; S°: 82wag/eva; Cp: 97asho/sas; V°: 97asho/sas;
+
+1.000HCO3- + 1.000Pb+2  = Pb(CO3) + 1.000H+
+     -llnl_gamma 3.4
+     log_k    -3.327     
+     delta_h  11.685     #kJ/mol        #06bla/pia
+     -analytic 9.2698891E+2  1.4344226E-1  -5.1261042E+4  -3.371417E+2  2.9408009E+6
+     #References = LogK/DGf: 06bla/pia; DHf/DHr: Internal calculation; S°: 06bla/pia; V°: Default value;
+
+2.000HCO3- + 1.000Pb+2  = Pb(CO3)2-2 + 2.000H+
+     -llnl_gamma 4.7
+     log_k   -10.524     
+     #References = LogK/DGf: 06bla/pia;
+     #References = LogK/DGf: 06bla/pia; V°: Default value;
+
+1.000H2PO4- + 1.000Pb+2  = Pb(H2PO4)+
+     -llnl_gamma 4.1
+     log_k     1.500     
+     #References = LogK/DGf: 72anri;
+     #References = LogK/DGf: 72anri; V°: Default value;
+
+1.000Pb+2 + 2.000HS-  = Pb(HS)2
+     -llnl_gamma 3.4
+     log_k    15.010     
+     delta_h  -65.580    #kJ/mol        #Internal calculation
+     -analytic 1.6254117E+3  2.5826405E-1  -8.6954283E+4  -5.8916053E+2  5.5187048E+6
+     #References = LogK/DGf: 97sve/sho; DHf/DHr: Internal calculation; S°: 97sve/sho; Cp: 97sve/sho; V°: 97sve/sho;
+
+1.000Pb+2 + 3.000HS-  = Pb(HS)3-
+     -llnl_gamma 3.6
+     log_k    16.260     
+     delta_h  -73.330    #kJ/mol        #Internal calculation
+     -analytic 1.9733404E+3  3.1294593E-1  -1.0667492E+5  -7.1501176E+2  6.8140498E+6
+     #References = LogK/DGf: 97sve/sho; DHf/DHr: Internal calculation; S°: 97sve/sho; Cp: 97sve/sho; V°: 97sve/sho;
+
+1.000Pb+2 + 4.000H2O  = Pb(OH)4-2 + 4.000H+
+     -llnl_gamma 4.7
+     log_k   -38.904     
+     delta_h  197.475    #kJ/mol        #Internal calculation
+     -analytic 5.0743539E+2  4.8227827E-2  -3.6287128E+4  -1.8195677E+2  9.9820342E+5
+     #References = LogK/DGf: 01per/hef; DHf/DHr: Internal calculation; S°: 97cro; V°: Default value;
+
+1.000Pb+2 + 2.000SO4-2  = Pb(SO4)2-2
+     -llnl_gamma 4.7
+     log_k     3.470     
+     #References = LogK/DGf: 06bla/pia;
+     #References = LogK/DGf: 06bla/pia; V°: Default value;
+
+2.000Pb+2 + 1.000H2O  = Pb2(OH)+3 + 1.000H+
+     -llnl_gamma 8.2
+     log_k    -7.180     
+     #References = LogK/DGf: 99lot/och;
+     #References = LogK/DGf: 99lot/och; V°: Default value;
+
+4.000Pb+2 + 4.000H2O  = Pb4(OH)4+4 + 4.000H+
+     -llnl_gamma 11.6
+     log_k   -20.634     
+     delta_h  82.038     #kJ/mol        #Internal calculation
+     -analytic 1.3235532E+3  1.9196939E-1  -7.6329308E+4  -4.8106871E+2  3.9966443E+6
+     #References = LogK/DGf: 99lot/och; DHf/DHr: Internal calculation; S°: 82wag/eva; V°: Default value;
+
+6.000Pb+2 + 8.000H2O  = Pb6(OH)8+4 + 8.000H+
+     -llnl_gamma 11.6
+     log_k   -42.688     
+     delta_h  192.158    #kJ/mol        #Internal calculation
+     -analytic 2.0388889E+3  2.8811107E-1  -1.2045783E+5  -7.3992355E+2  5.994328E+6
+     #References = LogK/DGf: 99lot/och; DHf/DHr: Internal calculation; S°: 82wag/eva; V°: Default value;
+
+1.000H2AsO4- + 1.000Pb+2  = PbAsO4- + 2.000H+
+     -llnl_gamma 3.6
+     log_k   -11.735     
+     delta_h  95.026     #kJ/mol        #Internal calculation
+     -analytic 3.5533311E+2  5.2767108E-2  -2.0155818E+4  -1.2948352E+2  4.6229891E+5
+     #References = LogK/DGf: 07mar/acc; DHf/DHr: Internal calculation; S°: 07mar/acc; Cp: 07mar/acc; V°: 07mar/acc;
+
+1.000Cl- + 1.000Pb+2  = PbCl+
+     -llnl_gamma 4.1
+     log_k     1.440     
+     delta_h   4.318     #kJ/mol        #Internal calculation
+     -analytic 8.6381866E+2  1.4020171E-1  -4.7427207E+4  -3.1399054E+2  2.8304505E+6
+     #References = LogK/DGf: 97sve/sho; DHf/DHr: Internal calculation; S°: 97sve/sho; Cp: 97sve/sho; V°: 97sve/sho;
+
+2.000Cl- + 1.000Pb+2  = PbCl2
+     -llnl_gamma 3.4
+     log_k     2.000     
+     delta_h   7.948     #kJ/mol        #Internal calculation
+     -analytic 1.5426169E+3  2.4867155E-1  -8.4545453E+4  -5.6074042E+2  5.0068443E+6
+     #References = LogK/DGf: 97sve/sho; DHf/DHr: Internal calculation; S°: 97sve/sho; Cp: 97sve/sho; V°: 97sve/sho;
+
+3.000Cl- + 1.000Pb+2  = PbCl3-
+     -llnl_gamma 3.6
+     log_k     1.690     
+     delta_h   7.811     #kJ/mol        #Internal calculation
+     -analytic 1.7729993E+3  2.865683E-1  -9.7270049E+4  -6.448192E+2  5.7832948E+6
+     #References = LogK/DGf: 97sve/sho; DHf/DHr: Internal calculation; S°: 97sve/sho; Cp: 97sve/sho; V°: 97sve/sho;
+
+4.000Cl- + 1.000Pb+2  = PbCl4-2
+     -llnl_gamma 4.7
+     log_k     1.400     
+     delta_h   1.324     #kJ/mol        #Internal calculation
+     -analytic 1.7059874E+3  2.7716686E-1  -9.3612476E+4  -6.2096082E+2  5.6251873E+6
+     #References = LogK/DGf: 97sve/sho; DHf/DHr: Internal calculation; S°: 97sve/sho; Cp: 97sve/sho; V°: 97sve/sho;
+
+1.000F- + 1.000Pb+2  = PbF+
+     -llnl_gamma 4.1
+     log_k     2.270     
+     delta_h  -4.055     #kJ/mol        #Internal calculation
+     -analytic 8.7137062E+2  1.3980107E-1  -4.7875203E+4  -3.1641801E+2  2.9110495E+6
+     #References = LogK/DGf: 97sve/sho; DHf/DHr: Internal calculation; S°: 97sve/sho; Cp: 97sve/sho; V°: 97sve/sho;
+
+2.000F- + 1.000Pb+2  = PbF2
+     -llnl_gamma 3.4
+     log_k     3.010     
+     delta_h  -8.880     #kJ/mol        #Internal calculation
+     -analytic 1.7070306E+3  2.7307779E-1  -9.3362198E+4  -6.2056351E+2  5.6219366E+6
+     #References = LogK/DGf: 97sve/sho; DHf/DHr: Internal calculation; S°: 97sve/sho; Cp: 97sve/sho; V°: 97sve/sho;
+
+1.000H2AsO3- + 1.000Pb+2  = PbH2AsO3+
+     -llnl_gamma 4.1
+     log_k     5.172     
+     delta_h  -20.319    #kJ/mol        #Internal calculation
+     -analytic 7.3145269E+2  1.1407821E-1  -3.7319588E+4  -2.6618197E+2  2.0914377E+6
+     #References = LogK/DGf: 07mar/acc; DHf/DHr: Internal calculation; S°: 07mar/acc; Cp: 07mar/acc; V°: 07mar/acc;
+
+1.000H2AsO4- + 1.000Pb+2  = PbH2AsO4+
+     -llnl_gamma 4.1
+     log_k     1.534     
+     delta_h   6.559     #kJ/mol        #Internal calculation
+     -analytic 9.3632249E+2  1.4861231E-1  -5.2073502E+4  -3.3932426E+2  3.1285274E+6
+     #References = LogK/DGf: 07mar/acc; DHf/DHr: Internal calculation; S°: 07mar/acc; Cp: 07mar/acc; V°: 07mar/acc;
+
+1.000H2PO4- + 1.000Pb+2  = PbH2PO4+
+     -llnl_gamma 4.1
+     log_k    -1.500     
+     #References = LogK/DGf: 74nri;
+     #References = LogK/DGf: 74nri; V°: Default value;
+
+1.000H2AsO4- + 1.000Pb+2  = PbHAsO4 + 1.000H+
+     -llnl_gamma 3.4
+     log_k    -4.166     
+     delta_h  11.030     #kJ/mol        #Internal calculation
+     -analytic 8.6079462E+2  1.356431E-1  -4.6327365E+4  -3.1465411E+2  2.5397679E+6
+     #References = LogK/DGf: 07mar/acc; DHf/DHr: Internal calculation; S°: 07mar/acc; Cp: 07mar/acc; V°: 07mar/acc;
+
+1.000HCO3- + 1.000Pb+2  = PbHCO3+
+     -llnl_gamma 4.1
+     log_k     3.443     
+     #References = LogK/DGf: 89mar/smi;
+     #References = LogK/DGf: 89mar/smi; V°: Default value;
+
+1.000H2PO4- + 1.000Pb+2  = PbHPO4 + 1.000H+
+     -llnl_gamma 3.4
+     log_k    -4.105     
+     #References = LogK/DGf: 72anri, 76smi/mar;
+     #References = LogK/DGf: 72anri, 76smi/mar; V°: Default value;
+
+1.000Pb+2 + 1.000H2O  = PbO + 2.000H+
+     -llnl_gamma 3.4
+     log_k   -16.951     
+     delta_h  97.824     #kJ/mol        #Internal calculation
+     -analytic 1.8259665E+2  2.7874046E-2  -1.2184514E+4  -6.7986728E+1  1.1000287E+5
+     #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas;
+
+1.000Pb+2 + 1.000H2O  = PbOH+ + 1.000H+
+     -llnl_gamma 4.1
+     log_k    -7.511     
+     delta_h   4.021     #kJ/mol        #Internal calculation
+     -analytic 8.5257852E+1  1.1377634E-2  -4.2238231E+3  -3.3591773E+1  1.0012203E+5
+     #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas;
+
+2.000H2PO4- + 1.000Pb+2  = PbP2O7-2 + 1.000H2O + 2.000H+
+     -llnl_gamma 4.7
+     log_k    -9.478     
+     #References = LogK/DGf: 82wag/eva;
+     #References = LogK/DGf: 82wag/eva; V°: Default value;
+
+1.000Pb+2 + 1.000SO4-2  = PbSO4
+     -llnl_gamma 3.4
+     log_k     2.820     
+     delta_h   6.860     #kJ/mol        #Internal calculation
+     -analytic 1.70316E+3  2.6612736E-1  -9.449375E+4  -6.1682668E+2  5.6487431E+6
+     #References = LogK/DGf: 06bla/pia; DHf/DHr: Internal calculation; S°: 06bla/pia; V°: Default value;
+
+1.000Pd+2 + 2.000SO4-2  = Pd(SO4)2-2
+     -llnl_gamma 4.7
+     log_k     4.543     
+     delta_h  13.311     #kJ/mol        #98sas/sho
+     -analytic 1.832795E+3  2.8730487E-1  -1.0245499E+5  -6.6270289E+2  6.1815203E+6
+     #References = LogK/DGf: 98sas/sho; DHf/DHr: Internal calculation; S°: 98sas/sho; Cp: 98sas/sho; V°: 98sas/sho;
+
+1.000Pd+2 + 3.000SO4-2  = Pd(SO4)3-4
+     -llnl_gamma 9.6
+     log_k     6.330     
+     delta_h  22.791     #kJ/mol        #98sas/sho
+     -analytic 2.0039129E+3  3.1048858E-1  -1.1510724E+5  -7.2128643E+2  7.1730748E+6
+     #References = LogK/DGf: 98sas/sho; DHf/DHr: Internal calculation; S°: 98sas/sho; Cp: 98sas/sho; V°: 98sas/sho;
+
+1.000Cl- + 1.000Pd+2  = PdCl+
+     -llnl_gamma 4.1
+     log_k     6.112     
+     delta_h  -30.306    #kJ/mol        #98sas/sho
+     -analytic 8.1838728E+2  1.3409366E-1  -4.3614989E+4  -2.9786625E+2  2.7628525E+6
+     #References = LogK/DGf: 98sas/sho; DHf/DHr: Internal calculation; S°: 98sas/sho; Cp: 98sas/sho; V°: 98sas/sho;
+
+2.000Cl- + 1.000Pd+2  = PdCl2
+     -llnl_gamma 3.4
+     log_k    10.728     
+     delta_h  -63.428    #kJ/mol        #98sas/sho
+     -analytic 1.6134783E+3  2.6312616E-1  -8.5772393E+4  -5.8778955E+2  5.4160873E+6
+     #References = LogK/DGf: 98sas/sho; DHf/DHr: Internal calculation; S°: 98sas/sho; Cp: 98sas/sho; V°: 98sas/sho;
+
+3.000Cl- + 1.000Pd+2  = PdCl3-
+     -llnl_gamma 3.6
+     log_k    13.138     
+     delta_h  -96.181    #kJ/mol        #98sas/sho
+     -analytic 1.6089528E+3  2.6370202E-1  -8.5837979E+4  -5.8634035E+2  5.7181439E+6
+     #References = LogK/DGf: 98sas/sho; DHf/DHr: Internal calculation; S°: 98sas/sho; Cp: 98sas/sho; V°: 98sas/sho;
+
+4.000Cl- + 1.000Pd+2  = PdCl4-2
+     -llnl_gamma 4.7
+     log_k    15.138     
+     delta_h -142.184    #kJ/mol        #98sas/sho
+     -analytic 1.5764809E+3  2.5922264E-1  -8.3560665E+4  -5.7571001E+2  5.8839186E+6
+     #References = LogK/DGf: 98sas/sho; DHf/DHr: Internal calculation; S°: 98sas/sho; Cp: 98sas/sho; V°: 98sas/sho;
+
+1.000Pd+2 + 1.000H2O  = PdO + 2.000H+
+     -llnl_gamma 3.4
+     log_k    -2.184     
+     delta_h   6.074     #kJ/mol        #98sas/sho
+     -analytic 2.9119088E+2  4.7651938E-2  -1.4350767E+4  -1.0777241E+2  6.4237875E+5
+     #References = LogK/DGf: 98sas/sho; DHf/DHr: Internal calculation; S°: 98sas/sho; Cp: 98sas/sho; V°: 98sas/sho;
+
+1.000Pd+2 + 1.000H2O  = PdOH+ + 1.000H+
+     -llnl_gamma 4.1
+     log_k    -0.989     
+     delta_h   6.864     #kJ/mol        #98sas/sho
+     -analytic 1.9846565E+2  3.0793354E-2  -1.0840088E+4  -7.2242887E+1  5.7624594E+5
+     #References = LogK/DGf: 98sas/sho; DHf/DHr: Internal calculation; S°: 98sas/sho; Cp: 98sas/sho; V°: 98sas/sho;
+
+1.000Pd+2 + 1.000SO4-2  = PdSO4
+     -llnl_gamma 3.4
+     log_k     2.477     
+     delta_h   5.546     #kJ/mol        #98sas/sho
+     -analytic 1.6703449E+3  2.6532341E-1  -9.0413222E+4  -6.0720656E+2  5.2239121E+6
+     #References = LogK/DGf: 98sas/sho; DHf/DHr: Internal calculation; S°: 98sas/sho; Cp: 98sas/sho; V°: 98sas/sho;
+
+1.000F- + 1.000H2PO4-  = PO3F-2 + 1.000H2O
+     -llnl_gamma 4.7
+     log_k    -1.180     
+     #References = LogK/DGf: 82wag/eva;
+     #References = LogK/DGf: 82wag/eva; V°: Default value;
+
+1.000H2PO4-  = PO4-3 + 2.000H+
+     -llnl_gamma 4.0
+     log_k   -19.560     
+     delta_h  18.200     #kJ/mol        #89cox/wag
+     -analytic -1.4841595E+3  -2.40379E-1  8.1179531E+4  5.3408042E+2  -5.1163686E+6
+     #References = LogK/DGf: 89cox/wag; DHf/DHr: 89cox/wag; S°: Internal calculation; Cp: 97asho/sas; V°: 97asho/sas;
+
+1.000Cl- + 1.000Pr+3  = PrCl+2
+     -llnl_gamma 5.7
+     log_k     0.321     
+     delta_h  14.599     #kJ/mol        #95haa/sho
+     -analytic 8.2254301E+2  1.3443941E-1  -4.6166589E+4  -2.9856825E+2  2.7846877E+6
+     #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho;
+
+2.000Cl- + 1.000Pr+3  = PrCl2+
+     -llnl_gamma 4.1
+     log_k     0.056     
+     delta_h  20.070     #kJ/mol        #95haa/sho
+     -analytic 1.5750449E+3  2.563597E-1  -8.6405665E+4  -5.7323523E+2  5.050608E+6
+     #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho;
+
+3.000Cl- + 1.000Pr+3  = PrCl3
+     -llnl_gamma 3.4
+     log_k    -0.283     
+     delta_h  14.109     #kJ/mol        #95haa/sho
+     -analytic 2.275443E+3  3.6890619E-1  -1.2146741E+5  -8.306044E+2  6.8416809E+6
+     #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho;
+
+4.000Cl- + 1.000Pr+3  = PrCl4-
+     -llnl_gamma 3.6
+     log_k    -0.695     
+     delta_h  -4.157     #kJ/mol        #95haa/sho
+     -analytic 1.7182082E+3  2.9070183E-1  -8.5507347E+4  -6.3375192E+2  4.3909077E+6
+     #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho;
+
+1.000HCO3- + 1.000Pr+3  = PrCO3+ + 1.000H+
+     -llnl_gamma 4.1
+     log_k    -2.756     
+     delta_h  -3.380     #kJ/mol        #95haa/sho
+     -analytic 7.2138296E+2  1.1758338E-1  -3.6202729E+4  -2.6611711E+2  1.8416874E+6
+     #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho;
+
+1.000F- + 1.000Pr+3  = PrF+2
+     -llnl_gamma 5.7
+     log_k     4.262     
+     delta_h  23.448     #kJ/mol        #95haa/sho
+     -analytic 9.1398371E+2  1.4748891E-1  -5.131259E+4  -3.2975248E+2  3.0542579E+6
+     #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho;
+
+2.000F- + 1.000Pr+3  = PrF2+
+     -llnl_gamma 4.1
+     log_k     7.424     
+     delta_h  14.875     #kJ/mol        #95haa/sho
+     -analytic 1.7346569E+3  2.7829505E-1  -9.4856483E+4  -6.2834975E+2  5.5784545E+6
+     #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho;
+
+3.000F- + 1.000Pr+3  = PrF3
+     -llnl_gamma 3.4
+     log_k     9.780     
+     delta_h  -6.684     #kJ/mol        #95haa/sho
+     -analytic 2.5234912E+3  4.0409706E-1  -1.3413665E+5  -9.1765819E+2  7.6794616E+6
+     #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho;
+
+4.000F- + 1.000Pr+3  = PrF4-
+     -llnl_gamma 3.6
+     log_k    11.697     
+     delta_h  -47.314    #kJ/mol        #95haa/sho
+     -analytic 2.4721985E+3  3.9032509E-1  -1.2770247E+5  -9.0092257E+2  7.174863E+6
+     #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho;
+
+1.000H2PO4- + 1.000Pr+3  = PrH2PO4+2
+     -llnl_gamma 5.7
+     log_k     1.183     
+     delta_h  -6.015     #kJ/mol        #95haa/sho
+     -analytic 8.5579111E+2  1.3661523E-1  -4.8692969E+4  -3.1006558E+2  3.1303163E+6
+     #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho;
+
+1.000HCO3- + 1.000Pr+3  = PrHCO3+2
+     -llnl_gamma 5.7
+     log_k     1.936     
+     delta_h  -13.317    #kJ/mol        #95haa/sho
+     -analytic 8.4631902E+2  1.350292E-1  -4.7807504E+4  -3.0679259E+2  3.0973152E+6
+     #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho;
+
+1.000NO3- + 1.000Pr+3  = PrNO3+2
+     -llnl_gamma 5.7
+     log_k     0.655     
+     delta_h  -27.588    #kJ/mol        #95haa/sho
+     -analytic 7.8435293E+2  1.2461399E-1  -4.3847158E+4  -2.8544811E+2  2.8921306E+6
+     #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho;
+
+1.000Pr+3 + 1.000H2O  = PrO+ + 2.000H+
+     -llnl_gamma 4.1
+     log_k   -17.284     
+     delta_h  155.136    #kJ/mol        #95haa/sho
+     -analytic 2.3729949E+2  3.8289818E-2  -1.6589158E+4  -8.5554282E+1  1.1907844E+5
+     #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho;
+
+1.000Pr+3 + 2.000H2O  = PrO2- + 4.000H+
+     -llnl_gamma 3.6
+     log_k   -37.573     
+     delta_h  281.272    #kJ/mol        #95haa/sho
+     -analytic -1.6354321E+2  -3.00551E-2  1.3562404E+2  6.0869811E+1  -1.4348912E+6
+     #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho;
+
+1.000Pr+3 + 2.000H2O  = PrO2H + 3.000H+
+     -llnl_gamma 3.4
+     log_k   -26.578     
+     delta_h  230.986    #kJ/mol        #95haa/sho
+     -analytic 2.4796025E+2  3.5075905E-2  -1.7372222E+4  -8.9468671E+1  -4.7509796E+5
+     #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho;
+
+1.000Pr+3 + 1.000H2O  = PrOH+2 + 1.000H+
+     -llnl_gamma 5.7
+     log_k    -8.268     
+     delta_h  83.714     #kJ/mol        #95haa/sho
+     -analytic 1.7910838E+2  2.7507621E-2  -1.2763523E+4  -6.3508715E+1  3.8933027E+5
+     #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho;
+
+1.000Pr+3 + 1.000SO4-2  = PrSO4+
+     -llnl_gamma 4.1
+     log_k    -3.607     
+     delta_h  61.106     #kJ/mol        #95haa/sho
+     -analytic 1.6468274E+3  2.6102526E-1  -9.1474449E+4  -5.9754525E+2  5.0788508E+6
+     #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho;
+
+1.000Pt+2 + 2.000SO4-2  = Pt(SO4)2-2
+     -llnl_gamma 4.7
+     log_k     4.858     
+     delta_h  11.138     #kJ/mol        #98sas/sho
+     -analytic 1.8256106E+3  2.8625795E-1  -1.0194701E+5  -6.6013009E+2  6.1585564E+6
+     #References = LogK/DGf: 98sas/sho; DHf/DHr: Internal calculation; S°: 98sas/sho; Cp: 98sas/sho; V°: 98sas/sho;
+
+1.000Pt+2 + 3.000SO4-2  = Pt(SO4)3-4
+     -llnl_gamma 9.6
+     log_k     6.242     
+     delta_h  22.544     #kJ/mol        #98sas/sho
+     -analytic 1.9956555E+3  3.0926494E-1  -1.1461862E+5  -7.1836054E+2  7.1424438E+6
+     #References = LogK/DGf: 98sas/sho; DHf/DHr: Internal calculation; S°: 98sas/sho; Cp: 98sas/sho; V°: 98sas/sho;
+
+1.000Cl- + 1.000Pt+2  = PtCl+
+     -llnl_gamma 4.1
+     log_k     8.692     
+     delta_h  -45.782    #kJ/mol        #98sas/sho
+     -analytic 8.1368089E+2  1.3336855E-1  -4.2477924E+4  -2.9625054E+2  2.7353877E+6
+     #References = LogK/DGf: 98sas/sho; DHf/DHr: Internal calculation; S°: 98sas/sho; Cp: 98sas/sho; V°: 98sas/sho;
+
+2.000Cl- + 1.000Pt+2  = PtCl2
+     -llnl_gamma 3.4
+     log_k    15.515     
+     delta_h  -92.745    #kJ/mol        #98sas/sho
+     -analytic 1.6086577E+3  2.6251361E-1  -8.3744187E+4  -5.863356E+2  5.3618039E+6
+     #References = LogK/DGf: 98sas/sho; DHf/DHr: Internal calculation; S°: 98sas/sho; Cp: 98sas/sho; V°: 98sas/sho;
+
+3.000Cl- + 1.000Pt+2  = PtCl3-
+     -llnl_gamma 3.6
+     log_k    18.526     
+     delta_h -130.801    #kJ/mol        #98sas/sho
+     -analytic 1.5878896E+3  2.6017069E-1  -8.2562327E+4  -5.7909277E+2  5.5922158E+6
+     #References = LogK/DGf: 98sas/sho; DHf/DHr: Internal calculation; S°: 98sas/sho; Cp: 98sas/sho; V°: 98sas/sho;
+
+4.000Cl- + 1.000Pt+2  = PtCl4-2
+     -llnl_gamma 4.7
+     log_k    20.057     
+     delta_h -177.245    #kJ/mol        #98sas/sho
+     -analytic 1.5484256E+3  2.5438282E-1  -7.970325E+4  -5.6619741E+2  5.7008538E+6
+     #References = LogK/DGf: 98sas/sho; DHf/DHr: Internal calculation; S°: 98sas/sho; Cp: 98sas/sho; V°: 98sas/sho;
+
+1.000Pt+2 + 1.000H2O  = PtO + 2.000H+
+     -llnl_gamma 3.4
+     log_k     4.435     
+     delta_h  -32.955    #kJ/mol        #98sas/sho
+     -analytic 3.0248248E+2  4.970448E-2  -1.3165226E+4  -1.1185901E+2  7.1803995E+5
+     #References = LogK/DGf: 98sas/sho; DHf/DHr: Internal calculation; S°: 98sas/sho; Cp: 98sas/sho; V°: 98sas/sho;
+
+1.000Pt+2 + 1.000H2O  = PtOH+ + 1.000H+
+     -llnl_gamma 4.1
+     log_k     2.463     
+     delta_h  -13.841    #kJ/mol        #98sas/sho
+     -analytic 2.0903797E+2  3.2408781E-2  -1.0630587E+4  -7.5961331E+1  6.5597033E+5
+     #References = LogK/DGf: 98sas/sho; DHf/DHr: Internal calculation; S°: 98sas/sho; Cp: 98sas/sho; V°: 98sas/sho;
+
+1.000Pt+2 + 1.000SO4-2  = PtSO4
+     -llnl_gamma 3.4
+     log_k     2.990     
+     delta_h   2.368     #kJ/mol        #98sas/sho
+     -analytic 1.671333E+3  2.6568475E-1  -9.0259416E+4  -6.076424E+2  5.2221217E+6
+     #References = LogK/DGf: 98sas/sho; DHf/DHr: Internal calculation; S°: 98sas/sho; Cp: 98sas/sho; V°: 98sas/sho;
+
+1.000Br- + 1.000Rb+  = RbBr
+     -llnl_gamma 3.4
+     log_k    -1.217     
+     delta_h  13.931     #kJ/mol        #97sve/sho
+     -analytic 6.493888E+2  1.0249979E-1  -3.5678675E+4  -2.3605258E+2  2.008785E+6
+     #References = LogK/DGf: 97sve/sho; DHf/DHr: Internal calculation; S°: 97sve/sho; Cp: 97sve/sho; V°: 97sve/sho;
+
+1.000Cl- + 1.000Rb+  = RbCl
+     -llnl_gamma 3.4
+     log_k    -0.947     
+     delta_h  13.180     #kJ/mol        #97sve/sho
+     -analytic 6.4893355E+2  1.0345472E-1  -3.5313843E+4  -2.3619228E+2  1.9698829E+6
+     #References = LogK/DGf: 97sve/sho; DHf/DHr: Internal calculation; S°: 97sve/sho; Cp: 97sve/sho; V°: 97sve/sho;
+
+1.000F- + 1.000Rb+  = RbF
+     -llnl_gamma 3.4
+     log_k     1.000     
+     delta_h   1.899     #kJ/mol        #97sve/sho
+     -analytic 7.2298773E+2  1.1414094E-1  -3.888063E+4  -2.6290417E+2  2.2158183E+6
+     #References = LogK/DGf: 97sve/sho; DHf/DHr: Internal calculation; S°: 97sve/sho; Cp: 97sve/sho; V°: 97sve/sho;
+
+1.000I- + 1.000Rb+  = RbI
+     -llnl_gamma 3.4
+     log_k    -0.960     
+     delta_h   7.975     #kJ/mol        #97sve/sho
+     -analytic 5.9916358E+2  9.5931008E-2  -3.2537894E+4  -2.1835591E+2  1.8413791E+6
+     #References = LogK/DGf: 97sve/sho; DHf/DHr: Internal calculation; S°: 97sve/sho; Cp: 97sve/sho; V°: 97sve/sho;
+
+1.000Rb+ + 1.000H2O  = RbOH + 1.000H+
+     -llnl_gamma 3.4
+     log_k   -14.205     
+     delta_h  64.213     #kJ/mol        #97asho/sas
+     -analytic 2.2766071E+1  1.618384E-4  -3.0743368E+3  -9.7533177E+0  -2.2881424E+5
+     #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas;
+
+1.000Rh+3 + 2.000SO4-2  = Rh(SO4)2-
+     -llnl_gamma 3.6
+     log_k     2.131     
+     delta_h  67.868     #kJ/mol        #98sas/sho
+     -analytic 2.5513074E+3  4.0341082E-1  -1.4205323E+5  -9.2337344E+2  8.1624604E+6
+     #References = LogK/DGf: 98sas/sho; DHf/DHr: Internal calculation; S°: 98sas/sho; Cp: 98sas/sho; V°: 98sas/sho;
+
+1.000Rh+2 + 2.000SO4-2  = Rh(SO4)2-2
+     -llnl_gamma 4.7
+     log_k     4.513     
+     delta_h  12.231     #kJ/mol        #98sas/sho
+     -analytic 1.8024932E+3  2.8181216E-1  -1.009668E+5  -6.5150595E+2  6.1115247E+6
+     #References = LogK/DGf: 98sas/sho; DHf/DHr: Internal calculation; S°: 98sas/sho; Cp: 98sas/sho; V°: 98sas/sho;
+
+1.000Rh+3 + 3.000SO4-2  = Rh(SO4)3-3
+     -llnl_gamma 6.7
+     log_k     1.969     
+     delta_h  108.811    #kJ/mol        #98sas/sho
+     -analytic 2.7847149E+3  4.3682783E-1  -1.5921278E+5  -1.0036905E+3  9.296724E+6
+     #References = LogK/DGf: 98sas/sho; DHf/DHr: Internal calculation; S°: 98sas/sho; Cp: 98sas/sho; V°: 98sas/sho;
+
+1.000Rh+2 + 3.000SO4-2  = Rh(SO4)3-4
+     -llnl_gamma 9.6
+     log_k     6.110     
+     delta_h  22.050     #kJ/mol        #98sas/sho
+     -analytic 1.973939E+3  3.0503986E-1  -1.1363504E+5  -7.1026833E+2  7.0999265E+6
+     #References = LogK/DGf: 98sas/sho; DHf/DHr: Internal calculation; S°: 98sas/sho; Cp: 98sas/sho; V°: 98sas/sho;
+
+1.000Cl- + 1.000Rh+2  = RhCl+
+     -llnl_gamma 4.1
+     log_k    -0.207     
+     delta_h   3.515     #kJ/mol        #98sas/sho
+     -analytic 7.9942098E+2  1.3016799E-1  -4.4358864E+4  -2.9094996E+2  2.6916782E+6
+     #References = LogK/DGf: 98sas/sho; DHf/DHr: Internal calculation; S°: 98sas/sho; Cp: 98sas/sho; V°: 98sas/sho;
+
+1.000Cl- + 1.000Rh+3  = RhCl+2
+     -llnl_gamma 5.7
+     log_k     2.022     
+     delta_h  -0.348     #kJ/mol        #98sas/sho
+     -analytic 8.3282981E+2  1.3629335E-1  -4.6668187E+4  -3.0224243E+2  2.93002E+6
+     #References = LogK/DGf: 98sas/sho; DHf/DHr: Internal calculation; S°: 98sas/sho; Cp: 98sas/sho; V°: 98sas/sho;
+
+2.000Cl- + 1.000Rh+3  = RhCl2+
+     -llnl_gamma 4.1
+     log_k     3.303     
+     delta_h  -11.813    #kJ/mol        #98sas/sho
+     -analytic 1.6310643E+3  2.6553912E-1  -8.9750896E+4  -5.933253E+2  5.5326373E+6
+     #References = LogK/DGf: 98sas/sho; DHf/DHr: Internal calculation; S°: 98sas/sho; Cp: 98sas/sho; V°: 98sas/sho;
+
+2.000Cl- + 1.000Rh+2  = RhCl2
+     -llnl_gamma 3.4
+     log_k    -0.772     
+     delta_h  -3.394     #kJ/mol        #98sas/sho
+     -analytic 1.592734E+3  2.5933545E-1  -8.7318037E+4  -5.8080651E+2  5.2630806E+6
+     #References = LogK/DGf: 98sas/sho; DHf/DHr: Internal calculation; S°: 98sas/sho; Cp: 98sas/sho; V°: 98sas/sho;
+
+3.000Cl- + 1.000Rh+3  = RhCl3
+     -llnl_gamma 3.4
+     log_k     3.338     
+     delta_h  -32.382    #kJ/mol        #98sas/sho
+     -analytic 2.3666082E+3  3.8724948E-1  -1.2704087E+5  -8.6422958E+2  7.6313648E+6
+     #References = LogK/DGf: 98sas/sho; DHf/DHr: Internal calculation; S°: 98sas/sho; Cp: 98sas/sho; V°: 98sas/sho;
+
+3.000Cl- + 1.000Rh+2  = RhCl3-
+     -llnl_gamma 3.6
+     log_k    -2.093     
+     delta_h  -20.215    #kJ/mol        #98sas/sho
+     -analytic 1.5502361E+3  2.5286135E-1  -8.5900102E+4  -5.6586836E+2  5.3864651E+6
+     #References = LogK/DGf: 98sas/sho; DHf/DHr: Internal calculation; S°: 98sas/sho; Cp: 98sas/sho; V°: 98sas/sho;
+
+4.000Cl- + 1.000Rh+3  = RhCl4-
+     -llnl_gamma 3.6
+     log_k     3.300     
+     delta_h  -72.492    #kJ/mol        #98sas/sho
+     -analytic 2.3207293E+3  3.7507356E-1  -1.2284792E+5  -8.4908606E+2  7.4479114E+6
+     #References = LogK/DGf: 98sas/sho; DHf/DHr: Internal calculation; S°: 98sas/sho; Cp: 98sas/sho; V°: 98sas/sho;
+
+4.000Cl- + 1.000Rh+2  = RhCl4-2
+     -llnl_gamma 4.7
+     log_k    -3.297     
+     delta_h  -56.417    #kJ/mol        #98sas/sho
+     -analytic 1.4969138E+3  2.444351E-1  -8.2503761E+4  -5.4840133E+2  5.3881248E+6
+     #References = LogK/DGf: 98sas/sho; DHf/DHr: Internal calculation; S°: 98sas/sho; Cp: 98sas/sho; V°: 98sas/sho;
+
+1.000Rh+3 + 1.000H2O  = RhO+ + 2.000H+
+     -llnl_gamma 4.1
+     log_k    -5.402     
+     delta_h  75.962     #kJ/mol        #98sas/sho
+     -analytic 2.4708519E+2  4.0026999E-2  -1.4473707E+4  -8.8962661E+1  3.7836874E+5
+     #References = LogK/DGf: 98sas/sho; DHf/DHr: Internal calculation; S°: 98sas/sho; Cp: 98sas/sho; V°: 98sas/sho;
+
+1.000Rh+2 + 1.000H2O  = RhO + 2.000H+
+     -llnl_gamma 3.4
+     log_k   -15.950     
+     delta_h  81.032     #kJ/mol        #98sas/sho
+     -analytic 3.1405806E+2  5.1150083E-2  -2.0383153E+4  -1.1576781E+2  8.5046889E+5
+     #References = LogK/DGf: 98sas/sho; DHf/DHr: Internal calculation; S°: 98sas/sho; Cp: 98sas/sho; V°: 98sas/sho;
+
+1.000Rh+2 + 1.000H2O  = RhOH+ + 1.000H+
+     -llnl_gamma 4.1
+     log_k    -7.835     
+     delta_h  43.198     #kJ/mol        #98sas/sho
+     -analytic 2.2356249E+2  3.3738144E-2  -1.5117932E+4  -8.0753274E+1  8.0606176E+5
+     #References = LogK/DGf: 98sas/sho; DHf/DHr: Internal calculation; S°: 98sas/sho; Cp: 98sas/sho; V°: 98sas/sho;
+
+1.000Rh+3 + 1.000H2O  = RhOH+2 + 1.000H+
+     -llnl_gamma 5.7
+     log_k    -2.499     
+     delta_h  42.178     #kJ/mol        #98sas/sho
+     -analytic 1.9684414E+2  3.0495179E-2  -1.2853102E+4  -6.9750442E+1  6.4600168E+5
+     #References = LogK/DGf: 98sas/sho; DHf/DHr: Internal calculation; S°: 98sas/sho; Cp: 98sas/sho; V°: 98sas/sho;
+
+1.000Rh+3 + 1.000SO4-2  = RhSO4+
+     -llnl_gamma 4.1
+     log_k     1.560     
+     delta_h  31.110     #kJ/mol        #98sas/sho
+     -analytic 1.6670619E+3  2.642195E-1  -9.1392176E+4  -6.0470209E+2  5.2045442E+6
+     #References = LogK/DGf: 98sas/sho; DHf/DHr: Internal calculation; S°: 98sas/sho; Cp: 98sas/sho; V°: 98sas/sho;
+
+1.000Rh+2 + 1.000SO4-2  = RhSO4
+     -llnl_gamma 3.4
+     log_k     2.477     
+     delta_h   4.798     #kJ/mol        #98sas/sho
+     -analytic 1.6662208E+3  2.6432319E-1  -9.0242269E+4  -6.0563896E+2  5.2212441E+6
+     #References = LogK/DGf: 98sas/sho; DHf/DHr: Internal calculation; S°: 98sas/sho; Cp: 98sas/sho; V°: 98sas/sho;
+
+1.000Ru+3 + 2.000SO4-2  = Ru(SO4)2-
+     -llnl_gamma 3.6
+     log_k     2.710     
+     delta_h  64.563     #kJ/mol        #98sas/sho
+     -analytic 2.5456446E+3  4.0235711E-1  -1.41287E+5  -9.2146323E+2  8.0966263E+6
+     #References = LogK/DGf: 98sas/sho; DHf/DHr: Internal calculation; S°: 98sas/sho; Cp: 98sas/sho; V°: 98sas/sho;
+
+1.000Ru+2 + 2.000SO4-2  = Ru(SO4)2-2
+     -llnl_gamma 4.7
+     log_k     4.147     
+     delta_h  14.572     #kJ/mol        #98sas/sho
+     -analytic 1.8095619E+3  2.8292403E-1  -1.0145925E+5  -6.5406993E+2  6.1319114E+6
+     #References = LogK/DGf: 98sas/sho; DHf/DHr: Internal calculation; S°: 98sas/sho; Cp: 98sas/sho; V°: 98sas/sho;
+
+1.000Ru+3 + 3.000SO4-2  = Ru(SO4)3-3
+     -llnl_gamma 6.7
+     log_k     2.328     
+     delta_h  106.761    #kJ/mol        #98sas/sho
+     -analytic 2.7804944E+3  4.3599172E-1  -1.5859043E+5  -1.0023035E+3  9.235339E+6
+     #References = LogK/DGf: 98sas/sho; DHf/DHr: Internal calculation; S°: 98sas/sho; Cp: 98sas/sho; V°: 98sas/sho;
+
+1.000Ru+2 + 3.000SO4-2  = Ru(SO4)3-4
+     -llnl_gamma 9.6
+     log_k     5.304     
+     delta_h  27.151     #kJ/mol        #98sas/sho
+     -analytic 1.9783259E+3  3.0571737E-1  -1.1412874E+5  -7.1183657E+2  7.1124813E+6
+     #References = LogK/DGf: 98sas/sho; DHf/DHr: Internal calculation; S°: 98sas/sho; Cp: 98sas/sho; V°: 98sas/sho;
+
+1.000Cl- + 1.000Ru+2  = RuCl+
+     -llnl_gamma 4.1
+     log_k    -0.493     
+     delta_h   5.645     #kJ/mol        #98sas/sho
+     -analytic 8.0085686E+2  1.3040388E-1  -4.4592021E+4  -2.9141439E+2  2.7040459E+6
+     #References = LogK/DGf: 98sas/sho; DHf/DHr: Internal calculation; S°: 98sas/sho; Cp: 98sas/sho; V°: 98sas/sho;
+
+1.000Cl- + 1.000Ru+3  = RuCl+2
+     -llnl_gamma 5.7
+     log_k     2.183     
+     delta_h  -1.019     #kJ/mol        #98sas/sho
+     -analytic 8.4565856E+2  1.3854402E-1  -4.7776368E+4  -3.0665568E+2  3.0454602E+6
+     #References = LogK/DGf: 98sas/sho; DHf/DHr: Internal calculation; S°: 98sas/sho; Cp: 98sas/sho; V°: 98sas/sho;
+
+2.000Cl- + 1.000Ru+3  = RuCl2+
+     -llnl_gamma 4.1
+     log_k     3.779     
+     delta_h  -14.033    #kJ/mol        #98sas/sho
+     -analytic 1.6644237E+3  2.7145897E-1  -9.2650509E+4  -6.0479587E+2  5.8402547E+6
+     #References = LogK/DGf: 98sas/sho; DHf/DHr: Internal calculation; S°: 98sas/sho; Cp: 98sas/sho; V°: 98sas/sho;
+
+2.000Cl- + 1.000Ru+2  = RuCl2
+     -llnl_gamma 3.4
+     log_k    -1.293     
+     delta_h   0.824     #kJ/mol        #98sas/sho
+     -analytic 1.5955207E+3  2.5972086E-1  -8.7828073E+4  -5.8164465E+2  5.2953048E+6
+     #References = LogK/DGf: 98sas/sho; DHf/DHr: Internal calculation; S°: 98sas/sho; Cp: 98sas/sho; V°: 98sas/sho;
+
+3.000Cl- + 1.000Ru+3  = RuCl3
+     -llnl_gamma 3.4
+     log_k     4.335     
+     delta_h  -37.199    #kJ/mol        #98sas/sho
+     -analytic 2.4332537E+3  3.9886877E-1  -1.3271282E+5  -8.8718139E+2  8.2272763E+6
+     #References = LogK/DGf: 98sas/sho; DHf/DHr: Internal calculation; S°: 98sas/sho; Cp: 98sas/sho; V°: 98sas/sho;
+
+3.000Cl- + 1.000Ru+2  = RuCl3-
+     -llnl_gamma 3.6
+     log_k    -2.790     
+     delta_h  -13.870    #kJ/mol        #98sas/sho
+     -analytic 1.5591329E+3  2.5444943E-1  -8.6909466E+4  -5.6886182E+2  5.4510013E+6
+     #References = LogK/DGf: 98sas/sho; DHf/DHr: Internal calculation; S°: 98sas/sho; Cp: 98sas/sho; V°: 98sas/sho;
+
+4.000Cl- + 1.000Ru+3  = RuCl4-
+     -llnl_gamma 3.6
+     log_k     4.194     
+     delta_h  -75.975    #kJ/mol        #98sas/sho
+     -analytic 2.422649E+3  3.9314942E-1  -1.3186961E+5  -8.8412883E+2  8.386198E+6
+     #References = LogK/DGf: 98sas/sho; DHf/DHr: Internal calculation; S°: 98sas/sho; Cp: 98sas/sho; V°: 98sas/sho;
+
+4.000Cl- + 1.000Ru+2  = RuCl4-2
+     -llnl_gamma 4.7
+     log_k    -4.140     
+     delta_h  -47.364    #kJ/mol        #98sas/sho
+     -analytic 1.5103603E+3  2.4688837E-1  -8.4007718E+4  -5.5288768E+2  5.4880936E+6
+     #References = LogK/DGf: 98sas/sho; DHf/DHr: Internal calculation; S°: 98sas/sho; Cp: 98sas/sho; V°: 98sas/sho;
+
+5.000Cl- + 1.000Ru+3  = RuCl5-2
+     -llnl_gamma 4.7
+     log_k     3.907     
+     delta_h -165.659    #kJ/mol        #98sas/sho
+     -analytic 2.440593E+3  3.9395171E-1  -1.3121559E+5  -8.9436264E+2  8.8003351E+6
+     #References = LogK/DGf: 98sas/sho; DHf/DHr: Internal calculation; S°: 98sas/sho; Cp: 98sas/sho; V°: 98sas/sho;
+
+6.000Cl- + 1.000Ru+3  = RuCl6-3
+     -llnl_gamma 6.7
+     log_k     3.525     
+     delta_h -265.789    #kJ/mol        #98sas/sho
+     -analytic 2.3986671E+3  3.8299613E-1  -1.2423733E+5  -8.8470391E+2  8.5785132E+6
+     #References = LogK/DGf: 98sas/sho; DHf/DHr: Internal calculation; S°: 98sas/sho; Cp: 98sas/sho; V°: 98sas/sho;
+
+1.000Ru+3 + 1.000H2O  = RuO+ + 2.000H+
+     -llnl_gamma 4.1
+     log_k    -3.511     
+     delta_h  65.666     #kJ/mol        #98sas/sho
+     -analytic 2.3278218E+2  3.7687648E-2  -1.2698857E+4  -8.3997096E+1  2.5852116E+5
+     #References = LogK/DGf: 98sas/sho; DHf/DHr: Internal calculation; S°: 98sas/sho; Cp: 98sas/sho; V°: 98sas/sho;
+
+1.000Ru+2 + 1.000H2O  = RuO + 2.000H+
+     -llnl_gamma 3.4
+     log_k   -15.400     
+     delta_h  78.642     #kJ/mol        #98sas/sho
+     -analytic 3.0726734E+2  4.9945697E-2  -1.9739908E+4  -1.1331861E+2  8.0439886E+5
+     #References = LogK/DGf: 98sas/sho; DHf/DHr: Internal calculation; S°: 98sas/sho; Cp: 98sas/sho; V°: 98sas/sho;
+
+1.000Ru+2 + 1.000H2O  = RuOH+ + 1.000H+
+     -llnl_gamma 4.1
+     log_k    -7.557     
+     delta_h  42.231     #kJ/mol        #98sas/sho
+     -analytic 2.1465798E+2  3.2412844E-2  -1.4399221E+4  -7.7600316E+1  7.496886E+5
+     #References = LogK/DGf: 98sas/sho; DHf/DHr: Internal calculation; S°: 98sas/sho; Cp: 98sas/sho; V°: 98sas/sho;
+
+1.000Ru+3 + 1.000H2O  = RuOH+2 + 1.000H+
+     -llnl_gamma 5.7
+     log_k    -2.235     
+     delta_h  40.921     #kJ/mol        #98sas/sho
+     -analytic 1.8359445E+2  2.8310258E-2  -1.1623699E+4  -6.5172418E+1  5.3164471E+5
+     #References = LogK/DGf: 98sas/sho; DHf/DHr: Internal calculation; S°: 98sas/sho; Cp: 98sas/sho; V°: 98sas/sho;
+
+1.000Ru+3 + 1.000SO4-2  = RuSO4+
+     -llnl_gamma 4.1
+     log_k     2.066     
+     delta_h  28.223     #kJ/mol        #98sas/sho
+     -analytic 1.6577992E+3  2.6264434E-1  -9.0447764E+4  -6.0149254E+2  5.1270885E+6
+     #References = LogK/DGf: 98sas/sho; DHf/DHr: Internal calculation; S°: 98sas/sho; Cp: 98sas/sho; V°: 98sas/sho;
+
+1.000Ru+2 + 1.000SO4-2  = RuSO4
+     -llnl_gamma 3.4
+     log_k     2.403     
+     delta_h   5.341     #kJ/mol        #98sas/sho
+     -analytic 1.6653862E+3  2.6410257E-1  -9.0243637E+4  -6.0530093E+2  5.2208168E+6
+     #References = LogK/DGf: 98sas/sho; DHf/DHr: Internal calculation; S°: 98sas/sho; Cp: 98sas/sho; V°: 98sas/sho;
+
+1.000HS-  = S-2 + 1.000H+
+     -llnl_gamma 5.0
+     log_k   -17.100     
+     delta_h  73.277     #kJ/mol        #Internal calculation
+     -analytic 7.5990577E+2  1.0332409E-1  -4.4623962E+4  -2.7564897E+2  2.1275005E+6
+     #References = LogK/DGf: 04chi; DHf/DHr: Internal calculation; S°: 04chi; V°: Default value;
+
+1.500HS- + 0.250S2O3-2  = S2-2 + 0.750H2O
+     -llnl_gamma 4.7
+     log_k    -3.332     
+     delta_h   8.189     #kJ/mol        #04chi
+     -analytic -6.7494608E+1  -8.3051219E-3  3.5841897E+3  2.3253269E+1  -2.5968306E+5
+     #References = LogK/DGf: Internal calculation; DHf/DHr: 04chi; S°: 04chi; Cp: 88sho/hel; V°: 88sho/hel;
+
+2.000SO3-2 + 2.000H+  = S2O5-2 + 1.000H2O
+     -llnl_gamma 4.7
+     log_k    12.851     
+     delta_h   2.605     #kJ/mol        #Internal calculation
+     -analytic 1.4398326E+3  2.3207016E-1  -7.9779598E+4  -5.1891599E+2  4.9275901E+6
+     #References = LogK/DGf: 04chi; DHf/DHr: Internal calculation; S°: 04chi; Cp: 97asho/sas; V°: 97asho/sas;
+
+2.000HS- + 0.500S2O3-2 + 1.000H+  = S3-2 + 1.500H2O
+     -llnl_gamma 4.7
+     log_k     7.905     
+     delta_h  -44.062    #kJ/mol        #04chi
+     -analytic 6.0944351E+2  1.0131316E-1  -3.1252624E+4  -2.2227278E+2  2.0513662E+6
+     #References = LogK/DGf: Internal calculation; DHf/DHr: 04chi; S°: 04chi; Cp: 88sho/hel; V°: 88sho/hel;
+
+1.000S2O4-2 + 1.000SO3-2 + 2.000H+  = S3O6-2 + 1.000H2O
+     -llnl_gamma 4.7
+     log_k    18.882     
+     delta_h  -68.607    #kJ/mol        #97asho/sas
+     -analytic 1.3915088E+3  2.2410736E-1  -7.344261E+4  -5.0366254E+2  4.7259086E+6
+     #References = LogK/DGf: Internal calculation; DHf/DHr: 97asho/sas; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas;
+
+2.500HS- + 0.750S2O3-2 + 2.000H+  = S4-2 + 2.250H2O
+     -llnl_gamma 4.7
+     log_k    18.039     
+     delta_h  -90.143    #kJ/mol        #04chi
+     -analytic 1.2851749E+3  2.108594E-1  -6.6321358E+4  -4.674034E+2  4.3556807E+6
+     #References = LogK/DGf: Internal calculation; DHf/DHr: 04chi; S°: 04chi; Cp: 88sho/hel; V°: 88sho/hel;
+
+1.000S2O3-2 + 1.000S2O4-2 + 2.000H+  = S4O6-2 + 1.000H2O
+     -llnl_gamma 4.7
+     log_k    27.057     
+     delta_h -104.283    #kJ/mol        #97asho/sas
+     -analytic 1.4881486E+3  2.3891761E-1  -7.6989541E+4  -5.3794071E+2  5.066786E+6
+     #References = LogK/DGf: Internal calculation; DHf/DHr: 97asho/sas; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas;
+
+3.000HS- + 1.000S2O3-2 + 3.000H+  = S5-2 + 3.000H2O
+     -llnl_gamma 4.7
+     log_k    27.953     
+     delta_h -134.964    #kJ/mol        #04chi
+     -analytic 1.9639823E+3  3.2084145E-1  -1.0162344E+5  -7.1364456E+2  6.6692789E+6
+     #References = LogK/DGf: Internal calculation; DHf/DHr: 04chi; S°: 04chi; Cp: 88sho/hel; V°: 88sho/hel;
+
+2.500S2O3-2 + 3.000H+  = S5O6-2 + 1.500H2O
+     -llnl_gamma 4.7
+     log_k     0.873     
+     delta_h  26.266     #kJ/mol        #97asho/sas
+     -analytic 2.0689312E+3  3.3258469E-1  -1.1610663E+5  -7.5037952E+2  7.01997E+6
+     #References = LogK/DGf: Internal calculation; DHf/DHr: 97asho/sas; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas;
+
+4.000HS- + 2.000Sb(OH)3 + 2.000H+  = Sb2S4-2 + 6.000H2O
+     -llnl_gamma 4.7
+     log_k    43.527     
+     delta_h -258.255    #kJ/mol        #Internal calculation
+     -analytic 1.0090656E+3  1.8217565E-1  -3.7210477E+4  -3.7419458E+2  2.744198E+6
+     #References = LogK/DGf: 05bes/app; DHf/DHr: Internal calculation; S°: 05bes/app; Cp: 05bes/app; V°: 05bes/app;
+
+1.000CN- + 0.500HS- + 0.250S2O3-2 + 1.000H+  = SCN- + 0.750H2O
+     -llnl_gamma 3.5
+     log_k    23.307     
+     delta_h -117.402    #kJ/mol        #97asho/sas
+     -analytic 7.0313314E+2  1.1369087E-1  -3.2819997E+4  -2.5482736E+2  2.3920376E+6
+     #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas;
+
+1.000Sc+3 + 1.000H2O  = ScO+ + 2.000H+
+     -llnl_gamma 4.1
+     log_k    -9.734     
+     delta_h  106.303    #kJ/mol        #97asho/sas
+     -analytic 2.0996003E+2  3.4063531E-2  -1.2170602E+4  -7.6231148E+1  -3.5591983E+4
+     #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas;
+
+1.000Sc+3 + 2.000H2O  = ScO2- + 4.000H+
+     -llnl_gamma 3.6
+     log_k   -25.991     
+     delta_h  206.682    #kJ/mol        #97asho/sas
+     -analytic -1.8859669E+2  -3.3898954E-2  4.6758138E+3  6.9861707E+1  -1.4079381E+6
+     #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas;
+
+1.000Sc+3 + 1.000H2O  = ScOH+2 + 1.000H+
+     -llnl_gamma 5.7
+     log_k    -4.310     
+     delta_h  60.247     #kJ/mol        #97asho/sas
+     -analytic 1.6067565E+2  2.4732952E-2  -9.8054372E+3  -5.7333991E+1  2.1312403E+5
+     #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas;
+
+1.000CN- + 0.750HSe- + 0.250SeO4-2 + 1.250H+  = SeCN- + 1.000H2O
+     -llnl_gamma 3.6
+     log_k    43.892     
+     delta_h -221.410    #kJ/mol        #97asho/sas
+     -analytic 9.242059E+2  1.4808733E-1  -3.9746951E+4  -3.3409613E+2  3.1596671E+6
+     #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas;
+
+6.000F- + 1.000SO4-2 + 8.000H+  = SF6 + 4.000H2O
+     -llnl_gamma 3.4
+     log_k   -70.059     
+     delta_h  548.922    #kJ/mol        #01sch/sho
+     -analytic 5.9960136E+3  9.5151254E-1  -3.6609435E+5  -2.1658085E+3  2.1091951E+7
+     #References = LogK/DGf: 01sch/sho; DHf/DHr: Internal calculation; S°: 01sch/sho; Cp: 01sch/sho; V°: 01sch/sho;
+
+2.000H4SiO4  = Si2O2(OH)5- + 1.000H2O + 1.000H+
+     -llnl_gamma 3.6
+     log_k    -8.499     
+     delta_h  16.986     #kJ/mol        #Internal calculation
+     -analytic 7.8101365E+2  8.5739544E-2  -5.0901363E+4  -2.7533082E+2  3.2833934E+6
+     #References = LogK/DGf: 01fel/cho; DHf/DHr: Internal calculation; S°: 17bbla; V°: Default value;
+
+2.000H4SiO4  = Si2O3(OH)4-2 + 1.000H2O + 2.000H+
+     -llnl_gamma 4.7
+     log_k   -19.399     
+     delta_h  52.399     #kJ/mol        #Internal calculation
+     -analytic 8.6570631E+2  8.5739544E-2  -5.6730365E+4  -3.0606191E+2  3.2833934E+6
+     #References = LogK/DGf: 01fel/cho; DHf/DHr: Internal calculation; S°: 17bbla; V°: Default value;
+
+3.000H4SiO4  = Si3O5(OH)5-3 + 2.000H2O + 3.000H+
+     -llnl_gamma 4.5
+     log_k   -29.398     
+     delta_h  80.312     #kJ/mol        #Internal calculation
+     -analytic 1.2990071E+3  1.2864341E-1  -8.5216622E+4  -4.5924499E+2  4.9273308E+6
+     #References = LogK/DGf: 01fel/cho; DHf/DHr: Internal calculation; S°: 17bbla; V°: Default value;
+
+3.000H4SiO4  = Si3O6(OH)3-3 + 3.000H2O + 3.000H+
+     -llnl_gamma 4.5
+     log_k   -29.397     
+     delta_h  80.312     #kJ/mol        #Internal calculation
+     -analytic 1.2999024E+3  1.2871161E-1  -8.527988E+4  -4.5954923E+2  4.9318122E+6
+     #References = LogK/DGf: 07las; DHf/DHr: Internal calculation; S°: 17bbla; V°: Default value;
+
+4.000H4SiO4  = Si4O12H4-4 + 4.000H2O + 4.000H+
+     -llnl_gamma 9.6
+     log_k   -39.196     
+     delta_h  107.083    #kJ/mol        #Internal calculation
+     -analytic 1.7332032E+3  1.7161548E-1  -1.1370651E+5  -6.1273231E+2  6.5757496E+6
+     #References = LogK/DGf: 01fel/cho; DHf/DHr: Internal calculation; S°: 17bbla; V°: Default value;
+
+4.000H4SiO4  = Si4O6(OH)6-2 + 4.000H2O + 2.000H+
+     -llnl_gamma 4.7
+     log_k   -15.196     
+     delta_h  23.697     #kJ/mol        #Internal calculation
+     -analytic 1.5638178E+3  1.7161548E-1  -1.0139257E+5  -5.5127012E+2  6.5757496E+6
+     #References = LogK/DGf: 07las; DHf/DHr: Internal calculation; S°: 17bbla; V°: Default value;
+
+4.000H4SiO4  = Si4O7(OH)6-4 + 3.000H2O + 4.000H+
+     -llnl_gamma 9.6
+     log_k   -39.097     
+     delta_h  106.512    #kJ/mol        #Internal calculation
+     -analytic 1.7323079E+3  1.7154728E-1  -1.1361343E+5  -6.1242807E+2  6.5712682E+6
+     #References = LogK/DGf: 01fel/cho; DHf/DHr: Internal calculation; S°: 17bbla; V°: Default value;
+
+4.000H4SiO4  = Si4O8(OH)4-4 + 4.000H2O + 4.000H+
+     -llnl_gamma 9.6
+     log_k   -39.096     
+     delta_h  106.512    #kJ/mol        #Internal calculation
+     -analytic 1.7332032E+3  1.7161548E-1  -1.1367669E+5  -6.1273231E+2  6.5757496E+6
+     #References = LogK/DGf: 01fel/cho; DHf/DHr: Internal calculation; S°: 17bbla; V°: Default value;
+
+6.000H4SiO4  = Si6O15-6 + 9.000H2O + 6.000H+
+     -llnl_gamma 4.5
+     log_k   -61.491     
+     delta_h  176.036    #kJ/mol        #Internal calculation
+     -analytic 2.6024906E+3  2.5762779E-1  -1.7155454E+5  -9.200112E+2  9.8770686E+6
+     #References = LogK/DGf: 07las; DHf/DHr: Internal calculation; S°: 17bbla; V°: Default value;
+
+6.000F- + 1.000H4SiO4 + 4.000H+  = SiF6-2 + 4.000H2O
+     -llnl_gamma 4.7
+     log_k    26.230     
+     delta_h  -61.424    #kJ/mol        #88sho/hel
+     -analytic 3.1934139E+3  4.9694767E-1  -1.7458722E+5  -1.1524674E+3  1.0838297E+7
+     #References = LogK/DGf: Internal calculation; DHf/DHr: 88sho/hel; S°: 88sho/hel; Cp: 88sho/hel; V°: 88sho/hel;
+
+1.000Cl- + 1.000Sm+3  = SmCl+2
+     -llnl_gamma 5.7
+     log_k     0.321     
+     delta_h  14.474     #kJ/mol        #95haa/sho
+     -analytic 8.1417211E+2  1.3280197E-1  -4.5594837E+4  -2.9554583E+2  2.7369219E+6
+     #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho;
+
+2.000Cl- + 1.000Sm+3  = SmCl2+
+     -llnl_gamma 4.1
+     log_k    -0.018     
+     delta_h  19.990     #kJ/mol        #95haa/sho
+     -analytic 1.5580684E+3  2.5323028E-1  -8.5086085E+4  -5.6725841E+2  4.9280355E+6
+     #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho;
+
+3.000Cl- + 1.000Sm+3  = SmCl3
+     -llnl_gamma 3.4
+     log_k    -0.356     
+     delta_h  13.779     #kJ/mol        #95haa/sho
+     -analytic 2.2472115E+3  3.6383277E-1  -1.1911301E+5  -8.2077449E+2  6.61506E+6
+     #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho;
+
+4.000Cl- + 1.000Sm+3  = SmCl4-
+     -llnl_gamma 3.6
+     log_k    -0.768     
+     delta_h  -5.236     #kJ/mol        #95haa/sho
+     -analytic 1.6568796E+3  2.8048496E-1  -8.0746573E+4  -6.1229376E+2  3.9675027E+6
+     #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho;
+
+1.000HCO3- + 1.000Sm+3  = SmCO3+ + 1.000H+
+     -llnl_gamma 4.1
+     log_k    -2.462     
+     delta_h  -5.178     #kJ/mol        #95haa/sho
+     -analytic 7.1835641E+2  1.1692165E-1  -3.5990078E+4  -2.6496479E+2  1.8374614E+6
+     #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho;
+
+1.000F- + 1.000Sm+3  = SmF+2
+     -llnl_gamma 5.7
+     log_k     4.408     
+     delta_h  22.985     #kJ/mol        #95haa/sho
+     -analytic 9.0554589E+2  1.4583337E-1  -5.0713701E+4  -3.2667564E+2  3.0058895E+6
+     #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho;
+
+2.000F- + 1.000Sm+3  = SmF2+
+     -llnl_gamma 4.1
+     log_k     7.717     
+     delta_h  13.451     #kJ/mol        #95haa/sho
+     -analytic 1.7179479E+3  2.7518152E-1  -9.3475138E+4  -6.22421E+2  5.4564174E+6
+     #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho;
+
+3.000F- + 1.000Sm+3  = SmF3
+     -llnl_gamma 3.4
+     log_k    10.147     
+     delta_h  -8.776     #kJ/mol        #95haa/sho
+     -analytic 2.4953922E+3  3.9902376E-1  -1.3169031E+5  -9.0782875E+2  7.4528467E+6
+     #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho;
+
+4.000F- + 1.000Sm+3  = SmF4-
+     -llnl_gamma 3.6
+     log_k    12.136     
+     delta_h  -50.074    #kJ/mol        #95haa/sho
+     -analytic 2.0120082E+3  3.2837569E-1  -9.9124291E+4  -7.3741155E+2  5.2770984E+6
+     #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho;
+
+1.000H2PO4- + 1.000Sm+3  = SmH2PO4+2
+     -llnl_gamma 5.7
+     log_k     1.037     
+     delta_h  -5.553     #kJ/mol        #95haa/sho
+     -analytic 8.4697763E+2  1.3486774E-1  -4.8140877E+4  -3.0688355E+2  3.0825285E+6
+     #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho;
+
+1.000HCO3- + 1.000Sm+3  = SmHCO3+2
+     -llnl_gamma 5.7
+     log_k     1.789     
+     delta_h   8.851     #kJ/mol        #95haa/sho
+     -analytic 8.6053586E+2  1.3744737E-1  -4.9163259E+4  -3.1096402E+2  3.0781802E+6
+     #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho;
+
+1.000NO3- + 1.000Sm+3  = SmNO3+2
+     -llnl_gamma 5.7
+     log_k     0.801     
+     delta_h  -29.298    #kJ/mol        #95haa/sho
+     -analytic 7.7580751E+2  1.2290978E-1  -4.3203029E+4  -2.8239195E+2  2.8456795E+6
+     #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho;
+
+1.000Sm+3 + 1.000H2O  = SmO+ + 2.000H+
+     -llnl_gamma 4.1
+     log_k   -16.477     
+     delta_h  150.160    #kJ/mol        #95haa/sho
+     -analytic 2.3947792E+2  3.8444535E-2  -1.6711908E+4  -8.6175799E+1  1.6631257E+5
+     #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho;
+
+1.000Sm+3 + 2.000H2O  = SmO2- + 4.000H+
+     -llnl_gamma 3.6
+     log_k   -35.007     
+     delta_h  266.129    #kJ/mol        #95haa/sho
+     -analytic -1.534254E+2  -2.8782339E-2  3.2144694E+1  5.7423699E+1  -1.3511117E+6
+     #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho;
+
+1.000Sm+3 + 2.000H2O  = SmO2H + 3.000H+
+     -llnl_gamma 3.4
+     log_k   -25.918     
+     delta_h  226.722    #kJ/mol        #95haa/sho
+     -analytic 3.6714266E+2  5.5496773E-2  -2.3719045E+4  -1.3307918E+2  -6.7297773E+4
+     #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho;
+
+1.000Sm+3 + 1.000H2O  = SmOH+2 + 1.000H+
+     -llnl_gamma 5.7
+     log_k    -7.975     
+     delta_h  81.791     #kJ/mol        #95haa/sho
+     -analytic 1.8272046E+2  2.7909271E-2  -1.3103937E+4  -6.4659494E+1  4.3827895E+5
+     #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho;
+
+1.000SO4-2 + 1.000Sm+3  = SmSO4+
+     -llnl_gamma 4.1
+     log_k     3.723     
+     delta_h  19.890     #kJ/mol        #95haa/sho
+     -analytic 1.6441652E+3  2.60395E-1  -8.9216456E+4  -5.9647633E+2  5.0754538E+6
+     #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho;
+
+1.000Sn+2 + 1.000H2O  = SnO + 2.000H+
+     -llnl_gamma 3.4
+     log_k    -7.073     
+     delta_h  42.963     #kJ/mol        #97asho/sas
+     -analytic 2.1228185E+2  3.2818669E-2  -1.1494323E+4  -7.8384229E+1  2.9949478E+5
+     #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas;
+
+1.000Sn+2 + 1.000H2O  = SnOH+ + 1.000H+
+     -llnl_gamma 4.1
+     log_k    -3.408     
+     delta_h  27.532     #kJ/mol        #97asho/sas
+     -analytic 1.7410041E+2  2.5991343E-2  -9.8497669E+3  -6.3233284E+1  3.7737577E+5
+     #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas;
+
+1.000HCO3- + 1.000Sr+2  = Sr(CO3) + 1.000H+
+     -llnl_gamma 3.4
+     log_k    -7.522     
+     delta_h  36.523     #kJ/mol        #Internal calculation
+     -analytic 7.1800436E+2  1.171315E-1  -3.8145554E+4  -2.6404948E+2  1.8547807E+6
+     #References = LogK/DGf: 84bus/plu; DHf/DHr: Internal calculation; S°: 84bus/plu; Cp: 97sve/sho; V°: 97sve/sho;
+
+1.000HCO3- + 1.000Sr+2  = Sr(HCO3)+
+     -llnl_gamma 4.1
+     log_k     1.180     
+     delta_h  25.315     #kJ/mol        #Internal calculation
+     -analytic 9.6005853E+2  1.5199472E-1  -5.512222E+4  -3.463306E+2  3.3475113E+6
+     #References = LogK/DGf: 84bus/plu; DHf/DHr: Internal calculation; S°: 84bus/plu; Cp: 95sho/kor; V°: 95sho/kor;
+
+1.000H2AsO4- + 1.000Sr+2  = SrAsO4- + 2.000H+
+     -llnl_gamma 3.6
+     log_k   -13.586     
+     delta_h  106.774    #kJ/mol        #Internal calculation
+     -analytic 3.0904721E+2  4.4557781E-2  -1.832413E+4  -1.1237028E+2  3.1953307E+5
+     #References = LogK/DGf: 07mar/acc; DHf/DHr: Internal calculation; S°: 07mar/acc; Cp: 07mar/acc; V°: 07mar/acc;
+
+1.000Cl- + 1.000Sr+2  = SrCl+
+     -llnl_gamma 4.1
+     log_k    -0.230     
+     delta_h   7.551     #kJ/mol        #Internal calculation
+     -analytic 8.1483026E+2  1.3239194E-1  -4.5357106E+4  -2.9629935E+2  2.7351601E+6
+     #References = LogK/DGf: 96bou; DHf/DHr: Internal calculation; S°: 97sve/sho; Cp: 97sve/sho; V°: 97sve/sho;
+
+1.000F- + 1.000Sr+2  = SrF+
+     -llnl_gamma 4.1
+     log_k     0.174     
+     delta_h   4.780     #kJ/mol        #97sve/sho
+     -analytic 8.5496899E+2  1.368167E-1  -4.7790674E+4  -3.1037331E+2  2.9069966E+6
+     #References = LogK/DGf: 97sve/sho; DHf/DHr: Internal calculation; S°: 97sve/sho; Cp: 97sve/sho; V°: 97sve/sho;
+
+1.000H2AsO3- + 1.000Sr+2  = SrH2AsO3+
+     -llnl_gamma 4.1
+     log_k     0.399     
+     delta_h   0.626     #kJ/mol        #Internal calculation
+     -analytic 6.6324976E+2  1.0241115E-1  -3.4997772E+4  -2.4144499E+2  1.9057487E+6
+     #References = LogK/DGf: 07mar/acc; DHf/DHr: Internal calculation; S°: 07mar/acc; Cp: 07mar/acc; V°: 07mar/acc;
+
+1.000H2AsO4- + 1.000Sr+2  = SrH2AsO4+
+     -llnl_gamma 4.1
+     log_k     0.820     
+     delta_h   3.838     #kJ/mol        #Internal calculation
+     -analytic 8.6396585E+2  1.3631095E-1  -4.8294185E+4  -3.1310918E+2  2.9299955E+6
+     #References = LogK/DGf: 07mar/acc; DHf/DHr: Internal calculation; S°: 07mar/acc; Cp: 07mar/acc; V°: 07mar/acc;
+
+1.000H2PO4- + 1.000Sr+2  = SrH2PO4+
+     -llnl_gamma 4.1
+     log_k     0.830     
+     #References = LogK/DGf: 97smi/mar;
+     #References = LogK/DGf: 97smi/mar; V°: Default value;
+
+1.000H2AsO4- + 1.000Sr+2  = SrHAsO4 + 1.000H+
+     -llnl_gamma 3.4
+     log_k    -5.151     
+     delta_h  16.090     #kJ/mol        #Internal calculation
+     -analytic 8.6809689E+2  1.3702902E-1  -4.693967E+4  -3.1741697E+2  2.5566549E+6
+     #References = LogK/DGf: 07mar/acc; DHf/DHr: Internal calculation; S°: 07mar/acc; Cp: 07mar/acc; V°: 07mar/acc;
+
+1.000H2PO4- + 1.000Sr+2  = SrHPO4 + 1.000H+
+     -llnl_gamma 3.4
+     log_k    -4.700     
+     #References = LogK/DGf: 97smi/mar;
+     #References = LogK/DGf: 97smi/mar; V°: Default value;
+
+1.000Sr+2 + 1.000H2O  = SrOH+ + 1.000H+
+     -llnl_gamma 4.1
+     log_k   -13.291     
+     delta_h  82.608     #kJ/mol        #Internal calculation
+     -analytic 1.6150632E+2  2.3851214E-2  -1.2107439E+4  -5.8671532E+1  3.4480512E+5
+     #References = LogK/DGf: 76bae/mes; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas;
+
+2.000H2PO4- + 1.000Sr+2  = SrP2O7-2 + 1.000H2O + 2.000H+
+     -llnl_gamma 4.7
+     log_k   -12.410     
+     #References = LogK/DGf: 76smi/mar;
+     #References = LogK/DGf: 76smi/mar; V°: Default value;
+
+1.000H2PO4- + 1.000Sr+2  = SrPO4- + 2.000H+
+     -llnl_gamma 3.6
+     log_k   -13.560     
+     #References = LogK/DGf: 96bou;
+     #References = LogK/DGf: 96bou; V°: Default value;
+
+1.000SO4-2 + 1.000Sr+2  = SrSO4
+     -llnl_gamma 3.4
+     log_k     2.300     
+     delta_h   7.029     #kJ/mol        #06bla/ign
+     -analytic 1.7733453E+3  2.6670271E-1  -9.7497524E+4  -6.413138E+2  5.6300434E+6
+     #References = LogK/DGf: 06bla/ign; DHf/DHr: 06bla/ign; S°: Internal calculation; V°: Default value;
+
+1.000Cl- + 1.000Tb+3  = TbCl+2
+     -llnl_gamma 5.7
+     log_k     0.248     
+     delta_h  14.019     #kJ/mol        #95haa/sho
+     -analytic 8.2636104E+2  1.3516797E-1  -4.6635953E+4  -2.9986247E+2  2.8440851E+6
+     #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho;
+
+2.000Cl- + 1.000Tb+3  = TbCl2+
+     -llnl_gamma 4.1
+     log_k    -0.018     
+     delta_h  17.994     #kJ/mol        #95haa/sho
+     -analytic 1.5906954E+3  2.5921921E-1  -8.7918237E+4  -5.7867999E+2  5.2256902E+6
+     #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho;
+
+3.000Cl- + 1.000Tb+3  = TbCl3
+     -llnl_gamma 3.4
+     log_k    -0.429     
+     delta_h  10.206     #kJ/mol        #95haa/sho
+     -analytic 2.3151183E+3  3.7630779E-1  -1.247778E+5  -8.4469864E+2  7.1927767E+6
+     #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho;
+
+4.000Cl- + 1.000Tb+3  = TbCl4-
+     -llnl_gamma 3.6
+     log_k    -0.841     
+     delta_h  -11.803    #kJ/mol        #95haa/sho
+     -analytic 2.1704268E+3  3.5191218E-1  -1.1409841E+5  -7.9440436E+2  6.4180145E+6
+     #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho;
+
+1.000HCO3- + 1.000Tb+3  = TbCO3+ + 1.000H+
+     -llnl_gamma 4.1
+     log_k    -2.389     
+     delta_h  -6.595     #kJ/mol        #95haa/sho
+     -analytic 7.1212505E+2  1.1821654E-1  -3.5408636E+4  -2.6324747E+2  1.8124839E+6
+     #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho;
+
+1.000F- + 1.000Tb+3  = TbF+2
+     -llnl_gamma 5.7
+     log_k     4.702     
+     delta_h  22.684     #kJ/mol        #95haa/sho
+     -analytic 9.1896466E+2  1.4848782E-1  -5.177363E+4  -3.313443E+2  3.1117015E+6
+     #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho;
+
+2.000F- + 1.000Tb+3  = TbF2+
+     -llnl_gamma 4.1
+     log_k     8.231     
+     delta_h  12.020     #kJ/mol        #95haa/sho
+     -analytic 1.7544687E+3  2.8187539E-1  -9.6470192E+4  -6.350959E+2  5.7591124E+6
+     #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho;
+
+3.000F- + 1.000Tb+3  = TbF3
+     -llnl_gamma 3.4
+     log_k    10.807     
+     delta_h  -11.918    #kJ/mol        #95haa/sho
+     -analytic 2.5641075E+3  4.1149879E-1  -1.3737764E+5  -9.3175286E+2  8.0305635E+6
+     #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho;
+
+4.000F- + 1.000Tb+3  = TbF4-
+     -llnl_gamma 3.6
+     log_k    12.943     
+     delta_h  -56.422    #kJ/mol        #95haa/sho
+     -analytic 2.5515098E+3  4.0376057E-1  -1.3381086E+5  -9.2865621E+2  7.8008251E+6
+     #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho;
+
+1.000H2PO4- + 1.000Tb+3  = TbH2PO4+2
+     -llnl_gamma 5.7
+     log_k     0.963     
+     delta_h  -7.005     #kJ/mol        #95haa/sho
+     -analytic 8.5978383E+2  1.3733122E-1  -4.9177603E+4  -3.114809E+2  3.1926732E+6
+     #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho;
+
+1.000HCO3- + 1.000Tb+3  = TbHCO3+2
+     -llnl_gamma 5.7
+     log_k     1.716     
+     delta_h  -14.557    #kJ/mol        #95haa/sho
+     -analytic 8.5057733E+2  1.3578269E-1  -4.829781E+4  -3.0831738E+2  3.1608408E+6
+     #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho;
+
+1.000NO3- + 1.000Tb+3  = TbNO3+2
+     -llnl_gamma 5.7
+     log_k     0.508     
+     delta_h  -31.242    #kJ/mol        #95haa/sho
+     -analytic 7.8947618E+2  1.2539959E-1  -4.4309528E+4  -2.8736823E+2  2.9630605E+6
+     #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho;
+
+1.000Tb+3 + 1.000H2O  = TbO+ + 2.000H+
+     -llnl_gamma 4.1
+     log_k   -16.184     
+     delta_h  146.740    #kJ/mol        #95haa/sho
+     -analytic 2.3041021E+2  3.7258499E-2  -1.5919285E+4  -8.3105957E+1  1.1830429E+5
+     #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho;
+
+1.000Tb+3 + 2.000H2O  = TbO2- + 4.000H+
+     -llnl_gamma 3.6
+     log_k   -34.201     
+     delta_h  258.906    #kJ/mol        #95haa/sho
+     -analytic -1.495695E+2  -2.8083973E-2  -2.3142501E+1  5.597371E+1  -1.3052849E+6
+     #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho;
+
+1.000Tb+3 + 2.000H2O  = TbO2H + 3.000H+
+     -llnl_gamma 3.4
+     log_k   -25.038     
+     delta_h  219.580    #kJ/mol        #95haa/sho
+     -analytic 2.6483149E+2  3.8897158E-2  -1.8164965E+4  -9.5678399E+1  -3.370285E+5
+     #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho;
+
+1.000Tb+3 + 1.000H2O  = TbOH+2 + 1.000H+
+     -llnl_gamma 5.7
+     log_k    -7.828     
+     delta_h  79.582     #kJ/mol        #95haa/sho
+     -analytic 1.7703049E+2  2.7233874E-2  -1.2534766E+4  -6.2805138E+1  3.9742806E+5
+     #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho;
+
+1.000SO4-2 + 1.000Tb+3  = TbSO4+
+     -llnl_gamma 4.1
+     log_k     3.723     
+     delta_h  19.266     #kJ/mol        #95haa/sho
+     -analytic 1.6378251E+3  2.5957544E-1  -8.8820202E+4  -5.94252E+2  5.0533547E+6
+     #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho;
+
+1.000Tl+3 + 2.000H2O  = Tl(OH)2+ + 2.000H+
+     -llnl_gamma 4.1
+     log_k    -1.572     
+     delta_h  59.815     #kJ/mol        #Internal calculation
+     -analytic 4.7218515E+2  6.9545809E-2  -2.6023983E+4  -1.6940589E+2  1.0646261E+6
+     #References = LogK/DGf: 81tur/whi; DHf/DHr: Internal calculation; S°: 17abla; V°: Default value;
+
+1.000Tl+3 + 1.000SO4-2  = Tl(SO4)+
+     -llnl_gamma 4.1
+     log_k     4.380     
+     delta_h  11.958     #kJ/mol        #Internal calculation
+     -analytic 1.8636003E+3  2.9458614E-1  -1.0166412E+5  -6.7594522E+2  5.9126895E+6
+     #References = LogK/DGf: 81tur/whi; DHf/DHr: Internal calculation; S°: 17abla; V°: Default value;
+
+1.000Tl+3 + 1.000Cl-  = TlCl+2
+     -llnl_gamma 5.7
+     log_k     7.743     
+     delta_h  -27.242    #kJ/mol        #Internal calculation
+     -analytic 7.8251409E+2  1.2726044E-1  -4.001214E+4  -2.8493608E+2  2.3595039E+6
+     #References = LogK/DGf: 97sve/sho; DHf/DHr: Internal calculation; S°: 82wag/eva; Cp: 97sve/sho; V°: 97sve/sho;
+
+1.000Cl- + 1.000Tl+  = TlCl
+     -llnl_gamma 3.4
+     log_k     0.523     
+     delta_h  -11.690    #kJ/mol        #09xio
+     -analytic 6.4703392E+2  1.0349928E-1  -3.4122023E+4  -2.3649987E+2  1.9805263E+6
+     #References = LogK/DGf: 97sve/sho; DHf/DHr: 09xio; S°: Internal calculation; Cp: 97sve/sho; V°: 97sve/sho;
+
+1.000Tl+3 + 2.000Cl-  = TlCl2+
+     -llnl_gamma 4.1
+     log_k    13.500     
+     delta_h  -44.780    #kJ/mol        #Internal calculation
+     -analytic 1.750445E+3  2.8169841E-1  -9.1628977E+4  -6.3646924E+2  5.4485764E+6
+     #References = LogK/DGf: 81tur/whi; DHf/DHr: Internal calculation; S°: 82wag/eva; V°: Default value;
+
+1.000Tl+ + 2.000Cl-  = TlCl2-
+     -llnl_gamma 3.6
+     log_k     0.003     
+     delta_h  -17.850    #kJ/mol        #82wag/eva
+     -analytic 1.3893248E+3  2.1764815E-1  -7.5784216E+4  -5.0567911E+2  4.5547087E+6
+     #References = LogK/DGf: 09xio; DHf/DHr: 82wag/eva; S°: Internal calculation; V°: Default value;
+
+1.000Tl+3 + 3.000Cl-  = TlCl3
+     -llnl_gamma 3.4
+     log_k    16.500     
+     delta_h  -47.474    #kJ/mol        #Internal calculation
+     -analytic 2.3934452E+3  3.843613E-1  -1.2660332E+5  -8.6959112E+2  7.5411512E+6
+     #References = LogK/DGf: 81tur/whi; DHf/DHr: Internal calculation; S°: 82wag/eva; V°: Default value;
+
+1.000Tl+3 + 4.000Cl-  = TlCl4-
+     -llnl_gamma 3.6
+     log_k    18.340     
+     delta_h  -42.354    #kJ/mol        #Internal calculation
+     -analytic 3.0366544E+3  4.8702419E-1  -1.6198581E+5  -1.102713E+3  9.6337261E+6
+     #References = LogK/DGf: 81tur/whi; DHf/DHr: Internal calculation; S°: 82wag/eva; V°: Default value;
+
+1.000Tl+ + 1.000HCO3-  = TlCO3- + 1.000H+
+     -llnl_gamma 3.6
+     log_k    -8.170     
+     delta_h  11.100     #kJ/mol        #17abla
+     -analytic 7.4258904E+2  1.0785078E-1  -4.1546418E+4  -2.7059248E+2  2.3108796E+6
+     #References = LogK/DGf: 09xio; DHf/DHr: 17abla; S°: Internal calculation; V°: Default value;
+
+1.000F- + 1.000Tl+  = TlF
+     -llnl_gamma 3.4
+     log_k     0.100     
+     delta_h   7.510     #kJ/mol        #Internal calculation
+     -analytic 7.2684871E+2  1.1460751E-1  -3.9447134E+4  -2.6421494E+2  2.2374501E+6
+     #References = LogK/DGf: 09xio; DHf/DHr: Internal calculation; S°: 97sve/sho; Cp: 97sve/sho; V°: 97sve/sho;
+
+1.000Tl+ + 1.000HCO3-  = TlHCO3
+     -llnl_gamma 3.4
+     log_k     0.900     
+     delta_h   8.480     #kJ/mol        #17abla
+     -analytic 6.9710113E+2  1.0785078E-1  -3.9001301E+4  -2.5199367E+2  2.3108796E+6
+     #References = LogK/DGf: 09xio; DHf/DHr: 17abla; S°: Internal calculation; V°: Default value;
+
+1.000HS- + 1.000Tl+  = TlHS
+     -llnl_gamma 3.4
+     log_k     2.710     
+     delta_h   8.473     #kJ/mol        #17abla
+     -analytic 7.5537043E+2  1.1564646E-1  -4.2183394E+4  -2.7228323E+2  2.4970595E+6
+     #References = LogK/DGf: 09xio; DHf/DHr: 17abla; S°: Internal calculation; V°: Default value;
+
+1.000Tl+3 + 2.000H2O  = TlO2- + 4.000H+
+     -llnl_gamma 3.6
+     log_k   -15.002     
+     delta_h  155.557    #kJ/mol        #Internal calculation
+     -analytic -2.0948209E+2  -3.8490419E-2  1.1887029E+4  7.6320668E+1  -2.0235551E+6
+     #References = LogK/DGf: 81tur/whi; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas;
+
+1.000Tl+3 + 1.000H2O  = TlOH+2 + 1.000H+
+     -llnl_gamma 5.7
+     log_k    -0.645     
+     delta_h  10.635     #kJ/mol        #Internal calculation
+     -analytic 1.2102576E+2  1.7623845E-2  -5.4871523E+3  -4.4364466E+1  1.1166343E+5
+     #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas;
+
+1.000Tl+ + 1.000H2O  = TlOH + 1.000H+
+     -llnl_gamma 3.4
+     log_k   -13.311     
+     delta_h  58.237     #kJ/mol        #Internal calculation
+     -analytic 1.1431624E+1  -1.7536167E-3  -2.2386304E+3  -5.6072879E+0  -2.5214866E+5
+     #References = LogK/DGf: 09xio; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas;
+
+1.000Tl+ + 1.000H2PO4-  = TlPO4-2 + 2.000H+
+     -llnl_gamma 4.7
+     log_k   -16.020     
+     delta_h   3.600     #kJ/mol        #17abla
+     -analytic 7.9859329E+2  1.093651E-1  -4.4043004E+4  -2.9325589E+2  2.323945E+6
+     #References = LogK/DGf: 09xio; DHf/DHr: 17abla; S°: Internal calculation; V°: Default value;
+
+1.000Tl+ + 1.000SO4-2  = TlSO4-
+     -llnl_gamma 3.6
+     log_k     1.380     
+     delta_h  -0.840     #kJ/mol        #82wag/eva
+     -analytic 1.5130908E+3  2.3053588E-1  -8.4059115E+4  -5.4758698E+2  5.0188218E+6
+     #References = LogK/DGf: 09xio; DHf/DHr: 82wag/eva; S°: Internal calculation; V°: Default value;
+
+1.000Cl- + 1.000Tm+3  = TmCl+2
+     -llnl_gamma 5.7
+     log_k     0.248     
+     delta_h  13.021     #kJ/mol        #95haa/sho
+     -analytic 8.2725254E+2  1.3522114E-1  -4.6781641E+4  -3.0014456E+2  2.8689133E+6
+     #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho;
+
+2.000Cl- + 1.000Tm+3  = TmCl2+
+     -llnl_gamma 4.1
+     log_k    -0.018     
+     delta_h  15.499     #kJ/mol        #95haa/sho
+     -analytic 1.596674E+3  2.6008877E-1  -8.8474395E+4  -5.8078125E+2  5.2992002E+6
+     #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho;
+
+3.000Cl- + 1.000Tm+3  = TmCl3
+     -llnl_gamma 3.4
+     log_k    -0.429     
+     delta_h   5.216     #kJ/mol        #95haa/sho
+     -analytic 2.3311248E+3  3.7940083E-1  -1.2591784E+5  -8.5061337E+2  7.3288424E+6
+     #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho;
+
+4.000Cl- + 1.000Tm+3  = TmCl4-
+     -llnl_gamma 3.6
+     log_k    -0.841     
+     delta_h  -20.411    #kJ/mol        #95haa/sho
+     -analytic 2.1934565E+3  3.5555354E-1  -1.1596144E+5  -8.0268756E+2  6.6517664E+6
+     #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho;
+
+1.000HCO3- + 1.000Tm+3  = TmCO3+ + 1.000H+
+     -llnl_gamma 4.1
+     log_k    -2.096     
+     delta_h  -9.266     #kJ/mol        #95haa/sho
+     -analytic 7.3741081E+2  1.1985828E-1  -3.6824427E+4  -2.720086E+2  1.8965221E+6
+     #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho;
+
+1.000F- + 1.000Tm+3  = TmF+2
+     -llnl_gamma 5.7
+     log_k     4.848     
+     delta_h  23.594     #kJ/mol        #95haa/sho
+     -analytic 9.2055338E+2  1.4875225E-1  -5.1992581E+4  -3.3175841E+2  3.1328666E+6
+     #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho;
+
+2.000F- + 1.000Tm+3  = TmF2+
+     -llnl_gamma 4.1
+     log_k     8.450     
+     delta_h  12.511     #kJ/mol        #95haa/sho
+     -analytic 1.7625729E+3  2.8321721E-1  -9.7201143E+4  -6.3777764E+2  5.8304994E+6
+     #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho;
+
+3.000F- + 1.000Tm+3  = TmF3
+     -llnl_gamma 3.4
+     log_k    11.100     
+     delta_h  -12.843    #kJ/mol        #95haa/sho
+     -analytic 2.581118E+3  4.145917E-1  -1.387299E+5  -9.3766715E+2  8.166623E+6
+     #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho;
+
+4.000F- + 1.000Tm+3  = TmF4-
+     -llnl_gamma 3.6
+     log_k    13.309     
+     delta_h  -60.635    #kJ/mol        #95haa/sho
+     -analytic 2.5968229E+3  4.1089444E-1  -1.3698725E+5  -9.4470067E+2  8.0924911E+6
+     #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho;
+
+1.000H2PO4- + 1.000Tm+3  = TmH2PO4+2
+     -llnl_gamma 5.7
+     log_k     1.037     
+     delta_h  -9.794     #kJ/mol        #95haa/sho
+     -analytic 8.6116717E+2  1.3741429E-1  -4.9286637E+4  -3.1200451E+2  3.2217001E+6
+     #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho;
+
+1.000HCO3- + 1.000Tm+3  = TmHCO3+2
+     -llnl_gamma 5.7
+     log_k     1.789     
+     delta_h   4.984     #kJ/mol        #95haa/sho
+     -analytic 8.6648429E+2  1.3874757E-1  -4.9876153E+4  -3.1307386E+2  3.1915767E+6
+     #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho;
+
+1.000NO3- + 1.000Tm+3  = TmNO3+2
+     -llnl_gamma 5.7
+     log_k     0.215     
+     delta_h  -34.060    #kJ/mol        #95haa/sho
+     -analytic 7.932343E+2  1.2571503E-1  -4.4605059E+4  -2.8883348E+2  3.0049758E+6
+     #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho;
+
+1.000Tm+3 + 1.000H2O  = TmO+ + 2.000H+
+     -llnl_gamma 4.1
+     log_k   -15.891     
+     delta_h  142.945    #kJ/mol        #95haa/sho
+     -analytic 2.2770462E+2  3.6724939E-2  -1.5905776E+4  -8.2035852E+1  1.596092E+5
+     #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho;
+
+1.000Tm+3 + 2.000H2O  = TmO2- + 4.000H+
+     -llnl_gamma 3.6
+     log_k   -32.661     
+     delta_h  247.001    #kJ/mol        #95haa/sho
+     -analytic -1.5124606E+2  -2.8469133E-2  -6.8329283E+1  5.6871852E+1  -1.1932921E+6
+     #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho;
+
+1.000Tm+3 + 2.000H2O  = TmO2H + 3.000H+
+     -llnl_gamma 3.4
+     log_k   -24.159     
+     delta_h  211.940    #kJ/mol        #95haa/sho
+     -analytic 2.9020407E+2  4.300493E-2  -1.9754531E+4  -1.0472071E+2  -1.6028079E+5
+     #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho;
+
+1.000Tm+3 + 1.000H2O  = TmOH+2 + 1.000H+
+     -llnl_gamma 5.7
+     log_k    -7.681     
+     delta_h  77.123     #kJ/mol        #95haa/sho
+     -analytic 1.7767273E+2  2.7229271E-2  -1.2731747E+4  -6.2946444E+1  4.4330242E+5
+     #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho;
+
+1.000SO4-2 + 1.000Tm+3  = TmSO4+
+     -llnl_gamma 4.1
+     log_k     3.649     
+     delta_h  19.684     #kJ/mol        #95haa/sho
+     -analytic 1.645014E+3  2.6061557E-1  -8.924154E+4  -5.9684661E+2  5.0765674E+6
+     #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho;
+
+1.000U+4 + 1.000H2O  = U(OH)+3 + 1.000H+
+     -llnl_gamma 8.2
+     log_k    -0.535     
+     delta_h  46.808     #kJ/mol        #97bsho/sas
+     -analytic 1.7101348E+2  2.7066935E-2  -1.0634169E+4  -6.0084821E+1  4.2003067E+5
+     #References = LogK/DGf: 97bsho/sas; DHf/DHr: Internal calculation; S°: 97bsho/sas; Cp: 97bsho/sas; V°: 97bsho/sas;
+
+1.000U+3 + 1.000H2O  = UO+ + 2.000H+
+     -llnl_gamma 4.1
+     log_k   -12.702     
+     delta_h  130.982    #kJ/mol        #97bsho/sas
+     -analytic 2.3111318E+2  3.7178722E-2  -1.4465797E+4  -8.3476779E+1  1.564297E+4
+     #References = LogK/DGf: 97bsho/sas; DHf/DHr: Internal calculation; S°: 97bsho/sas; Cp: 97bsho/sas; V°: 97bsho/sas;
+
+1.000U+4 + 1.000H2O  = UO+2 + 2.000H+
+     -llnl_gamma 5.7
+     log_k    -2.001     
+     delta_h  73.139     #kJ/mol        #97bsho/sas
+     -analytic 2.308384E+2  3.8167946E-2  -1.2316234E+4  -8.2788607E+1  1.7290833E+5
+     #References = LogK/DGf: 97bsho/sas; DHf/DHr: Internal calculation; S°: 97bsho/sas; Cp: 97bsho/sas; V°: 97bsho/sas;
+
+1.000U+4 + 2.000H2O  = UO2 + 4.000H+
+     -llnl_gamma 3.4
+     log_k    -4.551     
+     delta_h  76.066     #kJ/mol        #97bsho/sas
+     -analytic 5.9175465E+2  9.7336954E-2  -3.241666E+4  -2.1504124E+2  1.3782915E+6
+     #References = LogK/DGf: 97bsho/sas; DHf/DHr: Internal calculation; S°: 97bsho/sas; Cp: 97bsho/sas; V°: 97bsho/sas;
+
+1.000UO2+2 + 1.000H2O  = UO2OH+ + 1.000H+
+     -llnl_gamma 4.1
+     log_k    -5.211     
+     delta_h  43.313     #kJ/mol        #97bsho/sas
+     -analytic 1.2256731E+2  1.9794452E-2  -7.1064014E+3  -4.4921584E+1  1.1648421E+5
+     #References = LogK/DGf: 97bsho/sas; DHf/DHr: Internal calculation; S°: 97bsho/sas; Cp: 97bsho/sas; V°: 97bsho/sas;
+
+1.000UO2+ + 1.000H2O  = UO2OH + 1.000H+
+     -llnl_gamma 3.4
+     log_k   -18.156     
+     delta_h  72.918     #kJ/mol        #97bsho/sas
+     -analytic 2.6086013E+2  4.0103499E-2  -1.9758974E+4  -9.5644948E+1  1.0637182E+6
+     #References = LogK/DGf: 97bsho/sas; DHf/DHr: Internal calculation; S°: 97bsho/sas; Cp: 97bsho/sas; V°: 97bsho/sas;
+
+1.000UO2+2 + 1.000H2O  = UO3 + 2.000H+
+     -llnl_gamma 3.4
+     log_k   -10.305     
+     delta_h  51.185     #kJ/mol        #97bsho/sas
+     -analytic 2.2788881E+2  3.8664183E-2  -1.262414E+4  -8.5383135E+1  3.4620169E+5
+     #References = LogK/DGf: 97bsho/sas; DHf/DHr: Internal calculation; S°: 97bsho/sas; Cp: 97bsho/sas; V°: 97bsho/sas;
+
+1.000UO2+ + 1.000H2O  = UO3- + 2.000H+
+     -llnl_gamma 3.6
+     log_k   -36.481     
+     delta_h  170.532    #kJ/mol        #97bsho/sas
+     -analytic -3.3047935E+2  -5.8240061E-2  6.1303609E+3  1.2062567E+2  -6.8261122E+5
+     #References = LogK/DGf: 97bsho/sas; DHf/DHr: Internal calculation; S°: 97bsho/sas; Cp: 97bsho/sas; V°: 97bsho/sas;
+
+1.000UO2+2 + 2.000H2O  = UO4-2 + 4.000H+
+     -llnl_gamma 4.7
+     log_k   -33.013     
+     delta_h  142.227    #kJ/mol        #97bsho/sas
+     -analytic -1.0408635E+3  -1.7075415E-1  5.0554951E+4  3.7593102E+2  -3.6462617E+6
+     #References = LogK/DGf: 97bsho/sas; DHf/DHr: Internal calculation; S°: 97bsho/sas; Cp: 97bsho/sas; V°: 97bsho/sas;
+
+1.000U+3 + 1.000H2O  = UOH+2 + 1.000H+
+     -llnl_gamma 5.7
+     log_k    -6.179     
+     delta_h  73.411     #kJ/mol        #97bsho/sas
+     -analytic 1.6701811E+2  2.5515959E-2  -1.1019904E+4  -5.9329998E+1  2.6354985E+5
+     #References = LogK/DGf: 97bsho/sas; DHf/DHr: Internal calculation; S°: 97bsho/sas; Cp: 97bsho/sas; V°: 97bsho/sas;
+
+1.000V+3 + 1.000H2O  = VO+ + 2.000H+
+     -llnl_gamma 4.1
+     log_k    -6.215     
+     delta_h  89.338     #kJ/mol        #97asho/sas
+     -analytic 2.0995699E+2  3.4110521E-2  -1.0386006E+4  -7.6592412E+1  -1.7641742E+5
+     #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas;
+
+1.000VO2+ + 2.000H2O  = VO4-3 + 4.000H+
+     -llnl_gamma 6.7
+     log_k   -28.410     
+     delta_h  89.131     #kJ/mol        #97asho/sas
+     -analytic -1.266962E+3  -2.1762336E-1  5.6529425E+4  4.6396661E+2  -3.0418819E+6
+     #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas;
+
+1.000V+2 + 1.000H2O  = VOH+ + 1.000H+
+     -llnl_gamma 4.1
+     log_k    -6.509     
+     delta_h  34.502     #kJ/mol        #97asho/sas
+     -analytic 2.4010799E+2  3.6386614E-2  -1.5867164E+4  -8.6664385E+1  9.0661687E+5
+     #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas;
+
+1.000V+3 + 1.000H2O  = VOH+2 + 1.000H+
+     -llnl_gamma 5.7
+     log_k    -2.257     
+     delta_h  47.409     #kJ/mol        #97asho/sas
+     -analytic 1.4320961E+2  2.1803112E-2  -7.6452307E+3  -5.1357679E+1  6.7215145E+4
+     #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas;
+
+1.000VO+2 + 1.000H2O  = VOOH+ + 1.000H+
+     -llnl_gamma 4.1
+     log_k    -5.629     
+     delta_h  29.107     #kJ/mol        #97asho/sas
+     -analytic 1.4555154E+2  2.1494564E-2  -8.3262407E+3  -5.3602352E+1  2.6426314E+5
+     #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas;
+
+1.000Cl- + 1.000Yb+3  = YbCl+2
+     -llnl_gamma 5.7
+     log_k     0.333     
+     delta_h  13.785     #kJ/mol        #95haa/sho
+     -analytic 8.2488046E+2  1.3489572E-1  -4.6522415E+4  -2.9931396E+2  2.8359431E+6
+     #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho;
+
+2.000Cl- + 1.000Yb+3  = YbCl2+
+     -llnl_gamma 4.1
+     log_k    -0.079     
+     delta_h  17.474     #kJ/mol        #95haa/sho
+     -analytic 1.5878363E+3  2.5863439E-1  -8.77071E+4  -5.7769176E+2  5.209526E+6
+     #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho;
+
+3.000Cl- + 1.000Yb+3  = YbCl3
+     -llnl_gamma 3.4
+     log_k    -0.565     
+     delta_h   8.358     #kJ/mol        #95haa/sho
+     -analytic 2.3001138E+3  3.7624092E-1  -1.2384903E+5  -8.3980157E+2  7.1622577E+6
+     #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho;
+
+4.000Cl- + 1.000Yb+3  = YbCl4-
+     -llnl_gamma 3.6
+     log_k    -0.976     
+     delta_h  -16.270    #kJ/mol        #95haa/sho
+     -analytic 2.1638343E+3  3.5055793E-1  -1.1343544E+5  -7.9233787E+2  6.3757106E+6
+     #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho;
+
+1.000HCO3- + 1.000Yb+3  = YbCO3+ + 1.000H+
+     -llnl_gamma 4.1
+     log_k    -1.865     
+     delta_h  -9.464     #kJ/mol        #95haa/sho
+     -analytic 7.4105886E+2  1.2046211E-1  -3.7100317E+4  -2.7321315E+2  1.9240048E+6
+     #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho;
+
+1.000F- + 1.000Yb+3  = YbF+2
+     -llnl_gamma 5.7
+     log_k     5.006     
+     delta_h  23.066     #kJ/mol        #95haa/sho
+     -analytic 9.179499E+2  1.4835679E-1  -5.1674109E+4  -3.3088189E+2  3.1010742E+6
+     #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho;
+
+2.000F- + 1.000Yb+3  = YbF2+
+     -llnl_gamma 4.1
+     log_k     8.609     
+     delta_h  11.983     #kJ/mol        #95haa/sho
+     -analytic 1.7534795E+3  2.8169805E-1  -9.6313719E+4  -6.3465697E+2  5.7421414E+6
+     #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho;
+
+3.000F- + 1.000Yb+3  = YbF3
+     -llnl_gamma 3.4
+     log_k    11.331     
+     delta_h  -13.539    #kJ/mol        #95haa/sho
+     -analytic 2.562976E+3  4.1143192E-1  -1.3704712E+5  -9.3138478E+2  8.0000444E+6
+     #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho;
+
+4.000F- + 1.000Yb+3  = YbF4-
+     -llnl_gamma 3.6
+     log_k    13.541     
+     delta_h  -60.458    #kJ/mol        #95haa/sho
+     -analytic 2.5622195E+3  4.0508659E-1  -1.3402503E+5  -9.3263002E+2  7.804744E+6
+     #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho;
+
+1.000H2PO4- + 1.000Yb+3  = YbH2PO4+2
+     -llnl_gamma 5.7
+     log_k     1.268     
+     delta_h  -9.505     #kJ/mol        #95haa/sho
+     -analytic 8.5853416E+2  1.3704918E-1  -4.8983087E+4  -3.1105899E+2  3.1875167E+6
+     #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho;
+
+1.000HCO3- + 1.000Yb+3  = YbHCO3+2
+     -llnl_gamma 5.7
+     log_k     2.014     
+     delta_h   5.195     #kJ/mol        #95haa/sho
+     -analytic 8.6527744E+2  1.3861987E-1  -4.9642822E+4  -3.1265861E+2  3.1613768E+6
+     #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho;
+
+1.000NO3- + 1.000Yb+3  = YbNO3+2
+     -llnl_gamma 5.7
+     log_k     0.373     
+     delta_h  -32.716    #kJ/mol        #95haa/sho
+     -analytic 7.8981106E+2  1.2529328E-1  -4.4290668E+4  -2.8758469E+2  2.9660832E+6
+     #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho;
+
+1.000Yb+3 + 1.000H2O  = YbO+ + 2.000H+
+     -llnl_gamma 4.1
+     log_k   -15.586     
+     delta_h  142.704    #kJ/mol        #95haa/sho
+     -analytic 2.3085797E+2  3.7325098E-2  -1.6026277E+4  -8.3126742E+1  1.6635003E+5
+     #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho;
+
+1.000Yb+3 + 2.000H2O  = YbO2- + 4.000H+
+     -llnl_gamma 3.6
+     log_k   -32.503     
+     delta_h  247.846    #kJ/mol        #95haa/sho
+     -analytic -1.5571639E+2  -2.9002889E-2  2.9112414E+2  5.8483761E+1  -1.2294431E+6
+     #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho;
+
+1.000Yb+3 + 2.000H2O  = YbO2H + 3.000H+
+     -llnl_gamma 3.4
+     log_k   -23.707     
+     delta_h  210.986    #kJ/mol        #95haa/sho
+     -analytic 2.8726132E+2  4.2278767E-2  -1.9408728E+4  -1.0358532E+2  -1.9217377E+5
+     #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho;
+
+1.000Yb+3 + 1.000H2O  = YbOH+2 + 1.000H+
+     -llnl_gamma 5.7
+     log_k    -7.450     
+     delta_h  77.175     #kJ/mol        #95haa/sho
+     -analytic 1.7990797E+2  2.7683251E-2  -1.2826988E+4  -6.3705386E+1  4.4846911E+5
+     #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho;
+
+1.000SO4-2 + 1.000Yb+3  = YbSO4+
+     -llnl_gamma 4.1
+     log_k     3.807     
+     delta_h  19.531     #kJ/mol        #95haa/sho
+     -analytic 1.6441577E+3  2.6056591E-1  -8.9158771E+4  -5.9651812E+2  5.0711182E+6
+     #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho;
+
+1.000Y+3 + 1.000H2O  = YO+ + 2.000H+
+     -llnl_gamma 4.1
+     log_k   -16.404     
+     delta_h  144.876    #kJ/mol        #97asho/sas
+     -analytic 1.9607957E+2  3.1746857E-2  -1.3335148E+4  -7.11862E+1  -9.57392E+4
+     #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas;
+
+1.000Y+3 + 2.000H2O  = YO2- + 4.000H+
+     -llnl_gamma 3.6
+     log_k   -36.473     
+     delta_h  267.261    #kJ/mol        #97asho/sas
+     -analytic -1.771422E+2  -3.2428094E-2  1.0912832E+3  6.5672868E+1  -1.4068141E+6
+     #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas;
+
+1.000Y+3 + 1.000H2O  = YOH+2 + 1.000H+
+     -llnl_gamma 5.7
+     log_k    -7.681     
+     delta_h  76.375     #kJ/mol        #97asho/sas
+     -analytic 1.461105E+2  2.2221495E-2  -1.0017949E+4  -5.2100917E+1  1.8699011E+5
+     #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas;
+
+2.000HS- + 1.000Zn+2  = Zn(HS)2
+     -llnl_gamma 3.4
+     log_k     9.688     
+     delta_h  -25.428    #kJ/mol        #14aki/tag
+     -analytic 1.3697011E+3  2.3985132E-1  -7.1784109E+4  -5.0120469E+2  4.3948013E+6
+     #References = LogK/DGf: 14aki/tag; DHf/DHr: 14aki/tag; S°: Internal calculation; Cp: 14aki/tag; V°: 14aki/tag;
+
+2.000HS- + 1.000Zn+2 + 1.000H2O  = Zn(HS)2OH- + 1.000H+
+     -llnl_gamma 3.6
+     log_k     3.450     
+     delta_h  -15.391    #kJ/mol        #14aki/tag
+     -analytic 3.0809716E+1  5.4932382E-2  1.1491841E+4  -2.6910778E+1  -1.3950136E+6
+     #References = LogK/DGf: 14aki/tag; DHf/DHr: 14aki/tag; S°: Internal calculation; Cp: 14aki/tag; V°: 14aki/tag;
+
+3.000HS- + 1.000Zn+2  = Zn(HS)3-
+     -llnl_gamma 3.6
+     log_k    13.261     
+     delta_h  -47.972    #kJ/mol        #14aki/tag
+     -analytic 1.8887087E+3  3.001466E-1  -1.0404038E+5  -6.8337985E+2  6.6666278E+6
+     #References = LogK/DGf: 14aki/tag; DHf/DHr: 14aki/tag; S°: Internal calculation; Cp: 14aki/tag; V°: 14aki/tag;
+
+4.000HS- + 1.000Zn+2  = Zn(HS)4-2
+     -llnl_gamma 4.7
+     log_k    14.422     
+     delta_h  -55.182    #kJ/mol        #14aki/tag
+     -analytic 1.9390201E+3  3.0749579E-1  -1.082167E+5  -7.005019E+2  7.1139995E+6
+     #References = LogK/DGf: 14aki/tag; DHf/DHr: 14aki/tag; S°: Internal calculation; Cp: 14aki/tag; V°: 14aki/tag;
+
+2.000Zn+2 + 1.000H2O  = Zn2OH+3 + 1.000H+
+     -llnl_gamma 8.2
+     log_k    -7.900     
+     #References = LogK/DGf: 13pow/bro;
+     #References = LogK/DGf: 13pow/bro; V°: Default value;
+
+1.000H2AsO4- + 1.000Zn+2  = ZnAsO4- + 2.000H+
+     -llnl_gamma 3.6
+     log_k   -11.051     
+     delta_h  84.413     #kJ/mol        #Internal calculation
+     -analytic 2.6279953E+2  3.4757121E-2  -1.4936863E+4  -9.5458378E+1  1.8580873E+5
+     #References = LogK/DGf: 07mar/acc; DHf/DHr: Internal calculation; S°: 07mar/acc; Cp: 07mar/acc; V°: 07mar/acc;
+
+1.000Br- + 1.000Zn+2  = ZnBr+
+     -llnl_gamma 4.1
+     log_k    -0.600     
+     delta_h  12.644     #kJ/mol        #18las/bla
+     -analytic 2.1871288E+3  3.7000624E-1  -1.1686597E+5  -8.0098541E+2  6.7479398E+6
+     #References = LogK/DGf: 12liu/bor; DHf/DHr: 18las/bla; S°: Internal calculation; Cp: 18las/bla; V°: 18las/bla;
+
+2.000Br- + 1.000Zn+2  = ZnBr2
+     -llnl_gamma 3.4
+     log_k    -1.000     
+     delta_h  44.176     #kJ/mol        #18las/bla
+     -analytic 3.4973497E+3  6.0799813E-1  -1.8795473E+5  -1.2821009E+3  1.0956471E+7
+     #References = LogK/DGf: 12liu/bor; DHf/DHr: 18las/bla; S°: Internal calculation; Cp: 18las/bla; V°: 18las/bla;
+
+3.000Br- + 1.000Zn+2  = ZnBr3-
+     -llnl_gamma 3.6
+     log_k    -1.800     
+     delta_h  45.292     #kJ/mol        #18las/bla
+     -analytic 1.1951492E+3  2.4740138E-1  -6.3318177E+4  -4.4485712E+2  3.7715864E+6
+     #References = LogK/DGf: 12liu/bor; DHf/DHr: 18las/bla; S°: Internal calculation; Cp: 18las/bla; V°: 18las/bla;
+
+4.000Br- + 1.000Zn+2  = ZnBr4-2
+     -llnl_gamma 4.7
+     log_k    -1.300     
+     delta_h  14.919     #kJ/mol        #18las/bla
+     -analytic 1.2534971E+4  1.9885931E+0  -6.8170832E+5  -4.5623671E+3  3.969726E+7
+     #References = LogK/DGf: 12liu/bor; DHf/DHr: 18las/bla; S°: Internal calculation; Cp: 18las/bla; V°: 18las/bla;
+
+1.000Cl- + 1.000Zn+2  = ZnCl+
+     -llnl_gamma 4.1
+     log_k     0.394     
+     delta_h  14.732     #kJ/mol        #14aki/tag
+     -analytic 7.5385635E+2  1.2884929E-1  -4.1526201E+4  -2.7497535E+2  2.4720643E+6
+     #References = LogK/DGf: Internal calculation; DHf/DHr: 14aki/tag; S°: 14aki/tag; Cp: 14aki/tag; V°: 14aki/tag;
+
+2.000Cl- + 1.000Zn+2  = ZnCl2
+     -llnl_gamma 3.4
+     log_k     0.470     
+     delta_h  27.707     #kJ/mol        #14aki/tag
+     -analytic 1.6193931E+3  2.6158376E-1  -9.0926778E+4  -5.8736607E+2  5.4629569E+6
+     #References = LogK/DGf: Internal calculation; DHf/DHr: 14aki/tag; S°: 14aki/tag; Cp: 14aki/tag; V°: 14aki/tag;
+
+3.000Cl- + 1.000Zn+2  = ZnCl3-
+     -llnl_gamma 3.6
+     log_k     0.537     
+     delta_h  24.494     #kJ/mol        #14aki/tag
+     -analytic 1.6459292E+3  2.7794257E-1  -9.198497E+4  -5.9935831E+2  5.6297735E+6
+     #References = LogK/DGf: Internal calculation; DHf/DHr: 14aki/tag; S°: 14aki/tag; Cp: 14aki/tag; V°: 14aki/tag;
+
+4.000Cl- + 1.000Zn+2  = ZnCl4-2
+     -llnl_gamma 4.7
+     log_k    -0.384     
+     delta_h  28.134     #kJ/mol        #14aki/tag
+     -analytic 1.6394766E+3  2.7846195E-1  -9.329168E+4  -5.9646267E+2  5.8604073E+6
+     #References = LogK/DGf: Internal calculation; DHf/DHr: 14aki/tag; S°: 14aki/tag; Cp: 14aki/tag; V°: 14aki/tag;
+
+1.000HCO3- + 1.000Zn+2  = ZnCO3 + 1.000H+
+     -llnl_gamma 3.4
+     log_k    -5.577     
+     #References = LogK/DGf: 13pow/bro;
+     #References = LogK/DGf: 13pow/bro; V°: Default value;
+
+1.000F- + 1.000Zn+2  = ZnF+
+     -llnl_gamma 4.1
+     log_k     1.199     
+     delta_h   2.748     #kJ/mol        #97sve/sho
+     -analytic 8.9752406E+2  1.4254963E-1  -5.0259745E+4  -3.2528445E+2  3.0793283E+6
+     #References = LogK/DGf: 97sve/sho; DHf/DHr: Internal calculation; S°: 97sve/sho; Cp: 97sve/sho; V°: 97sve/sho;
+
+1.000H2AsO4- + 1.000Zn+2  = ZnH2AsO4+
+     -llnl_gamma 4.1
+     log_k     0.534     
+     delta_h  -5.671     #kJ/mol        #Internal calculation
+     -analytic 8.3966786E+2  1.3021327E-1  -4.7009052E+4  -3.0428858E+2  2.9028001E+6
+     #References = LogK/DGf: 07mar/acc; DHf/DHr: Internal calculation; S°: 07mar/acc; Cp: 07mar/acc; V°: 07mar/acc;
+
+1.000H2PO4- + 1.000Zn+2  = ZnH2PO4+
+     -llnl_gamma 4.1
+     log_k     1.593     
+     #References = LogK/DGf: 73bnri;
+     #References = LogK/DGf: 73bnri; V°: Default value;
+
+1.000H2AsO4- + 1.000Zn+2  = ZnHAsO4 + 1.000H+
+     -llnl_gamma 3.4
+     log_k    -3.937     
+     delta_h   7.877     #kJ/mol        #Internal calculation
+     -analytic -4.3975167E+2  -5.7657192E-2  -2.1640529E+4  1.8509619E+2  6.0073694E+6
+     #References = LogK/DGf: 07mar/acc; DHf/DHr: Internal calculation; S°: 07mar/acc; Cp: 07mar/acc; V°: 07mar/acc;
+
+1.000HCO3- + 1.000Zn+2  = ZnHCO3+
+     -llnl_gamma 4.1
+     log_k     1.620     
+     delta_h   3.560     #kJ/mol        #13pow/bro
+     -analytic 8.3907763E+3  1.2847431E+0  -4.5555549E+5  -3.0460668E+3  2.604861E+7
+     #References = LogK/DGf: 13pow/bro; DHf/DHr: 13pow/bro; S°: Internal calculation; Cp: 18las/bla; V°: 18las/bla;
+
+1.000H2PO4- + 1.000Zn+2  = ZnHPO4 + 1.000H+
+     -llnl_gamma 3.4
+     log_k    -3.912     
+     #References = LogK/DGf: 73bnri;
+     #References = LogK/DGf: 73bnri; V°: Default value;
+
+1.000Zn+2 + 1.000H2O  = ZnO + 2.000H+
+     -llnl_gamma 3.4
+     log_k   -19.173     
+     delta_h  137.231    #kJ/mol        #14aki/tag
+     -analytic 4.3906948E+2  5.5379885E-2  -3.0039744E+4  -1.5627088E+2  1.1273191E+6
+     #References = LogK/DGf: Internal calculation; DHf/DHr: 14aki/tag; S°: 14aki/tag; Cp: 14aki/tag; V°: 14aki/tag;
+
+1.000Zn+2 + 2.000H2O  = ZnO2-2 + 4.000H+
+     -llnl_gamma 4.7
+     log_k   -40.518     
+     delta_h  172.339    #kJ/mol        #14aki/tag
+     -analytic -9.3081286E+2  -1.5548536E-1  4.01997E+4  3.3714158E+2  -2.8812319E+6
+     #References = LogK/DGf: Internal calculation; DHf/DHr: 14aki/tag; S°: 14aki/tag; Cp: 14aki/tag; V°: 14aki/tag;
+
+1.000Zn+2 + 1.000H2O  = ZnOH+ + 1.000H+
+     -llnl_gamma 4.1
+     log_k    -8.674     
+     delta_h  46.781     #kJ/mol        #14aki/tag
+     -analytic 4.7637521E+1  1.6290474E-2  -3.8292893E+3  -1.9715903E+1  4.0942952E+4
+     #References = LogK/DGf: Internal calculation; DHf/DHr: 14aki/tag; S°: 14aki/tag; Cp: 14aki/tag; V°: 14aki/tag;
+
+1.000H2PO4- + 1.000Zn+2  = ZnPO4- + 2.000H+
+     -llnl_gamma 3.6
+     log_k   -11.514     
+     #References = LogK/DGf: 79mat/spo;
+     #References = LogK/DGf: 79mat/spo; V°: Default value;
+
+1.000SO4-2 + 1.000Zn+2  = ZnSO4
+     -llnl_gamma 3.4
+     log_k     2.460     
+     delta_h  14.000     #kJ/mol        #18las/bla
+     -analytic 1.740406E+3  2.7195031E-1  -9.6340376E+4  -6.3038264E+2  5.6838383E+6
+     #References = LogK/DGf: 18las/bla; DHf/DHr: 18las/bla; S°: Internal calculation; V°: Default value;
+
+1.000ZrO+2 + 2.000H+  = Zr+4 + 1.000H2O
+     -llnl_gamma 11.0
+     log_k     1.722     
+     delta_h  -59.949    #kJ/mol        #97asho/sas
+     -analytic -2.670101E+2  -4.3822917E-2  1.5170181E+4  9.5718067E+1  -5.272473E+5
+     #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas;
+
+1.000ZrO+2 + 1.000H2O  = ZrO2 + 2.000H+
+     -llnl_gamma 3.4
+     log_k    -7.975     
+     delta_h  36.757     #kJ/mol        #97asho/sas
+     -analytic 4.2075385E+2  6.9561546E-2  -2.5545709E+4  -1.5373316E+2  1.476988E+6
+     #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas;
+
+1.000ZrO+2 + 1.000H+  = ZrOH+3
+     -llnl_gamma 8.2
+     log_k     2.052     
+     delta_h  -34.419    #kJ/mol        #97asho/sas
+     -analytic -4.2410379E+1  -8.4292173E-3  8.5853689E+2  1.6257324E+1  3.4390346E+5
+     #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas;
+
+
+
+
+PHASES
+
+2K2SO4.Fe2(SO4)3:14H2O
+K4Fe2(SO4)5:14H2O = 2.000Fe+3 + 4.000K+ + 5.000SO4-2 + 14.000H2O
+     log_k   -13.032     
+     #References = LogK/DGf: 04chr;
+     #References = LogK/DGf: 04chr; V°: Default value;
+
+2KCl.FeCl3:H2O
+K2FeCl5:H2O = 5.000Cl- + 1.000Fe+3 + 2.000K+ + 1.000H2O
+     log_k     5.631     
+     #References = LogK/DGf: 04chr;
+     #References = LogK/DGf: 04chr; V°: Default value;
+
+Acanthite(alpha)
+Ag2S + 1.000H+ = 2.000Ag+ + 1.000HS-
+     log_k   -36.070     
+     delta_h  226.837    #kJ/mol        #78hel/del
+     -analytic -8.8668277E+2  -1.3249371E-1  3.7956106E+4  3.2176875E+2  -2.9677242E+6
+     #References = LogK/DGf: Internal calculation; DHf/DHr: 78hel/del; S°: 78hel/del; Cp: 78hel/del; V°: 78hel/del;
+
+Adamite
+Zn2AsO4(OH) + 3.000H+ = 1.000H2AsO4- + 2.000Zn+2 + 1.000H2O
+     log_k     5.711     
+     #References = LogK/DGf: 01gas/aza;
+     #References = LogK/DGf: 01gas/aza; V°: 00bla/bid;
+
+Aegerine(alpha)
+NaFe(SiO3)2 + 4.000H+ + 2.000H2O = 1.000Fe+3 + 1.000Na+ + 2.000H4SiO4
+     log_k     0.921     
+     delta_h  -50.902    #kJ/mol        #95rob/hem
+     -analytic -1.3269183E+3  -1.7923949E-1  8.042349E+4  4.7137251E+2  -4.875199E+6
+     #References = LogK/DGf: Internal calculation; DHf/DHr: 95rob/hem; S°: 95rob/hem; Cp: 95rob/hem; V°: 78hel/del;
+
+Afwillite
+Ca3Si2O4(OH)6 + 6.000H+ = 3.000Ca+2 + 2.000H4SiO4 + 2.000H2O
+     log_k    49.422     
+     delta_h -264.562    #kJ/mol        #10abla/bou
+     -analytic -1.6142822E+3  -2.1834047E-1  1.0738813E+5  5.7888781E+2  -5.671339E+6
+     #References = LogK/DGf: 10abla/bou; DHf/DHr: 10abla/bou; S°: Internal calculation; Cp: 10abla/bou; V°: 52meg;
+
+Ag(element)
+Ag + 0.500O2 + 2.000H+ = 1.000Ag+2 + 1.000H2O
+     log_k    -4.136     
+     delta_h  -10.653    #kJ/mol        #Internal calculation
+     -analytic -4.0915782E+2  -6.3075772E-2  2.3013138E+4  1.4627168E+2  -1.3599563E+6
+     #References = S°: 89cox/wag; Cp: 89cox/wag; V°: 95rob/hem;
+
+Ag2O
+Ag2O + 2.000H+ = 2.000Ag+ + 1.000H2O
+     log_k    12.570     
+     delta_h  -43.307    #kJ/mol        #Internal calculation
+     -analytic -2.8494996E+2  -3.3482379E-2  1.8828474E+4  1.0296307E+2  -9.2655701E+5
+     #References = LogK/DGf: 74nau/ryz; DHf/DHr: Internal calculation; S°: 74nau/ryz; Cp: 74nau/ryz; V°: 74nau/ryz;
+
+Akermanite
+Ca2MgSi2O7 + 6.000H+ + 1.000H2O = 2.000Ca+2 + 1.000Mg+2 + 2.000H4SiO4
+     log_k    46.094     
+     delta_h -308.213    #kJ/mol        #Internal calculation
+     -analytic -1.6695244E+3  -2.3351244E-1  1.1207999E+5  5.9635452E+2  -5.8952957E+6
+     #References = LogK/DGf: 78hel/del,92ajoh; DHf/DHr: Internal calculation; S°: 78hel/del,92ajoh; Cp: 78hel/del,92ajoh; V°: 78hel/del,92ajoh;
+
+Al(element)
+Al + 0.750O2 + 3.000H+ = 1.000Al+3 + 1.500H2O
+     log_k   149.924     
+     delta_h -958.045    #kJ/mol        #By convention
+     -analytic -6.2729914E+2  -1.0258284E-1  8.3655223E+4  2.2250662E+2  -2.0757715E+6
+     #References = S°: 89cox/wag; Cp: 98cha; V°: 95rob/hem;
+
+Alabandite
+MnS + 1.000H+ = 1.000Mn+2 + 1.000HS-
+     log_k    -0.003     
+     delta_h  -24.167    #kJ/mol        #Internal calculation
+     -analytic -9.5452833E+2  -1.5284462E-1  5.2895037E+4  3.4627314E+2  -3.0352852E+6
+     #References = LogK/DGf: 78hel/del; DHf/DHr: Internal calculation; S°: 78hel/del; Cp: 78hel/del; V°: 78hel/del;
+
+Alamosite
+PbSiO3 + 2.000H+ + 1.000H2O = 1.000Pb+2 + 1.000H4SiO4
+     log_k     6.177     
+     delta_h  -27.117    #kJ/mol        #98cha
+     -analytic -6.464242E+2  -8.7125282E-2  4.0360344E+4  2.3091989E+2  -2.5057398E+6
+     #References = LogK/DGf: Internal calculation; DHf/DHr: 98cha; S°: 98cha; Cp: 98cha; V°: 94pan;
+
+Albite(low)
+NaAlSi3O8 + 4.000H+ + 4.000H2O = 1.000Al+3 + 1.000Na+ + 3.000H4SiO4
+     log_k     3.007     
+     delta_h  -77.003    #kJ/mol        #95rob/hem
+     -analytic -1.6580418E+3  -2.197277E-1  1.0357481E+5  5.8663771E+2  -6.4383377E+6
+     #References = LogK/DGf: Internal calculation; DHf/DHr: 95rob/hem; S°: 95rob/hem; Cp: 95rob/hem; V°: 95rob/hem;
+
+AlF3
+AlF3 = 1.000Al+3 + 3.000F-
+     log_k   -17.324     
+     delta_h  -34.050    #kJ/mol        #89cox/wag
+     -analytic -2.5363674E+3  -4.1169047E-1  1.384551E+5  9.168972E+2  -8.1243361E+6
+     #References = LogK/DGf: Internal calculation; DHf/DHr: 89cox/wag; S°: 89cox/wag; Cp: 89cox/wag; V°: 95rob/hem;
+
+Almandine(alpha)
+Fe3Al2Si3O12 + 12.000H+ = 2.000Al+3 + 3.000Fe+2 + 3.000H4SiO4
+     log_k    42.180     
+     delta_h -458.683    #kJ/mol        #95rob/hem
+     -analytic -3.0848427E+3  -4.4981168E-1  1.9672956E+5  1.0990475E+3  -1.0509115E+7
+     #References = LogK/DGf: Internal calculation; DHf/DHr: 95rob/hem; S°: 78hel/del; Cp: 78hel/del; V°: 78hel/del;
+
+Alunite(K)
+KAl3(OH)6(SO4)2 + 6.000H+ = 3.000Al+3 + 1.000K+ + 2.000SO4-2 + 6.000H2O
+     log_k    -0.523     
+     delta_h -230.738    #kJ/mol        #Internal calculation
+     -analytic -4.0636275E+3  -6.6562738E-1  2.2900483E+5  1.4699301E+3  -1.2780316E+7
+     #References = LogK/DGf: 78hel/del; DHf/DHr: Internal calculation; S°: 78hel/del; Cp: 78hel/del; V°: 78hel/del;
+
+Alunite(Na)
+NaAl3(SO4)2(OH)6 + 6.000H+ = 3.000Al+3 + 1.000Na+ + 2.000SO4-2 + 6.000H2O
+     log_k     2.340     
+     delta_h -257.759    #kJ/mol        #Internal calculation
+     -analytic -4.3291826E+3  -7.0539753E-1  2.4414706E+5  1.5659468E+3  -1.3500184E+7
+     #References = LogK/DGf: 90sto/cyg; DHf/DHr: Internal calculation; S°: 90sto/cyg; Cp: 90sto/cyg; V°: Default value;
+
+Amesite
+Mg4Al2(Al2Si2)O10(OH)8 + 20.000H+ = 4.000Al+3 + 4.000Mg+2 + 2.000H4SiO4 + 10.000H2O
+     log_k    69.410     
+     delta_h -761.722    #kJ/mol        #05vid/par
+     -analytic -4.0615346E+3  -6.1544793E-1  2.5538153E+5  1.4531422E+3  -1.2251219E+7
+     #References = LogK/DGf: Internal calculation; DHf/DHr: 05vid/par; S°: 05vid/par; Cp: 05vid/par; V°: 05vid/par;
+
+Amesite(Fe)
+Fe4Al2(Al2Si2)O10(OH)8 + 20.000H+ = 4.000Al+3 + 4.000Fe+2 + 2.000H4SiO4 + 10.000H2O
+     log_k    57.042     
+     delta_h -682.162    #kJ/mol        #05vid/par
+     -analytic -3.9260763E+3  -6.0068024E-1  2.4387915E+5  1.4055208E+3  -1.1879079E+7
+     #References = LogK/DGf: Internal calculation; DHf/DHr: 05vid/par; S°: 05vid/par; Cp: 05vid/par; V°: 05vid/par;
+
+Amorphous_silica
+SiO2 + 2.000H2O = 1.000H4SiO4
+     log_k    -2.697     
+     delta_h  15.949     #kJ/mol        #00gun/arn
+     -analytic -3.5339604E+2  -4.0433695E-2  2.2631079E+4  1.2344453E+2  -1.6539534E+6
+     #References = LogK/DGf: Internal calculation; DHf/DHr: 00gun/arn; S°: 00gun/arn; Cp: 00gun/arn; V°: 78hel/del;
+
+Analcime
+Na0.99Al0.99Si2.01O6:H2O + 3.960H+ + 1.040H2O = 0.990Al+3 + 0.990Na+ + 2.010H4SiO4
+     log_k     6.654     
+     delta_h  -98.000    #kJ/mol        #04neu/hov
+     -analytic -1.3403358E+3  -1.8135021E-1  8.3684586E+4  4.7527556E+2  -4.9476886E+6
+     #References = LogK/DGf: Internal calculation; DHf/DHr: 04neu/hov; S°: 82joh/flo, 04neu/hov; Cp: 82joh/flo; V°: 97coo/alb;
+
+Andalusite
+Al2SiO5 + 6.000H+ = 2.000Al+3 + 1.000H4SiO4 + 1.000H2O
+     log_k    16.206     
+     delta_h -244.610    #kJ/mol        #Internal calculation
+     -analytic -1.339469E+3  -2.048042E-1  8.5279067E+4  4.7661954E+2  -4.3249835E+6
+     #References = LogK/DGf: 78hel/del; DHf/DHr: Internal calculation; S°: 78hel/del; Cp: 78hel/del; V°: 78hel/del;
+
+Andradite
+Ca3Fe2Si3O12 + 12.000H+ = 3.000Ca+2 + 2.000Fe+3 + 3.000H4SiO4
+     log_k    33.787     
+     delta_h -327.864    #kJ/mol        #Internal calculation
+     -analytic -2.9077837E+3  -4.2372897E-1  1.7981493E+5  1.040602E+3  -9.7870213E+6
+     #References = LogK/DGf: 78hel/del,92ajoh; DHf/DHr: Internal calculation; S°: 78hel/del,92ajoh; Cp: 78hel/del,92ajoh; V°: 78hel/del,92ajoh;
+
+Anglesite
+PbSO4 = 1.000Pb+2 + 1.000SO4-2
+     log_k    -7.848     
+     delta_h  11.550     #kJ/mol        #89cox/wag
+     -analytic -1.6531905E+3  -2.6395706E-1  9.1051907E+4  5.9877724E+2  -5.5987833E+6
+     #References = LogK/DGf: Internal calculation; DHf/DHr: 89cox/wag; S°: 89cox/wag; Cp: 78hel/del; V°: 95rob/hem;
+
+Anhydrite
+CaSO4 = 1.000Ca+2 + 1.000SO4-2
+     log_k    -4.436     
+     delta_h  -17.940    #kJ/mol        #95rob/hem
+     -analytic -1.6180709E+3  -2.6204311E-1  8.9584938E+4  5.866302E+2  -5.3589079E+6
+     #References = LogK/DGf: Internal calculation; DHf/DHr: 95rob/hem; S°: 95rob/hem; Cp: 95rob/hem; V°: 95rob/hem;
+
+Anilite
+Cu1.75S + 1.000H+ = 1.500Cu+ + 0.250Cu+2 + 1.000HS-
+     log_k   -31.220     
+     delta_h  176.426    #kJ/mol        #Internal calculation
+     -analytic -8.8799094E+2  -1.3923697E-1  3.8770491E+4  3.2302098E+2  -2.7598554E+6
+     #References = LogK/DGf: 00pui; DHf/DHr: Internal calculation; S°: 95rob/hem; Cp: 00pui; V°: 95rob/hem;
+
+Annite
+KFe3(AlSi3)O10(OH)2 + 10.000H+ = 1.000Al+3 + 3.000Fe+2 + 1.000K+ + 3.000H4SiO4
+     log_k    32.771     
+     delta_h -306.153    #kJ/mol        #92cir/nav
+     -analytic -2.6382558E+3  -3.7460641E-1  1.6621477E+5  9.4111433E+2  -9.2002058E+6
+     #References = LogK/DGf: Internal calculation; DHf/DHr: 92cir/nav; S°: 95dac/ben; Cp: 95dac/ben; V°: 78hel/del;
+
+Anorthite
+Ca(Al2Si2)O8 + 8.000H+ = 2.000Al+3 + 1.000Ca+2 + 2.000H4SiO4
+     log_k    24.235     
+     delta_h -303.522    #kJ/mol        #95rob/hem
+     -analytic -1.9788284E+3  -2.9190197E-1  1.2612201E+5  7.0425974E+2  -6.7173266E+6
+     #References = LogK/DGf: Internal calculation; DHf/DHr: 95rob/hem; S°: 95rob/hem; Cp: 95rob/hem; V°: 95rob/hem;
+
+Antarcticite
+CaCl2:6H2O = 1.000Ca+2 + 2.000Cl- + 6.000H2O
+     log_k     3.947     
+     delta_h  13.990     #kJ/mol        #87gar/par
+     -analytic -1.6295682E+3  -2.3838587E-1  8.6900443E+4  5.9279239E+2  -4.7737295E+6
+     #References = LogK/DGf: Internal calculation; DHf/DHr: 87gar/par; S°: 87gar/par; V°: 63wyc;
+
+Anthophyllite
+Mg7Si8O22(OH)2 + 14.000H+ + 8.000H2O = 7.000Mg+2 + 8.000H4SiO4
+     log_k    73.783     
+     delta_h -583.247    #kJ/mol        #95rob/hem
+     -analytic -5.2321622E+3  -7.0079895E-1  3.3845592E+5  1.8579984E+3  -1.9360477E+7
+     #References = LogK/DGf: Internal calculation; DHf/DHr: 95rob/hem; S°: 95rob/hem; Cp: 95rob/hem; V°: 95rob/hem;
+
+Antigorite
+Mg48Si34O85(OH)62 + 96.000H+ = 48.000Mg+2 + 34.000H4SiO4 + 11.000H2O
+     log_k   500.080     
+     delta_h -3743.421   #kJ/mol        #98hol/pow
+     -analytic -2.9383249E+4  -4.0195982E+0  1.8738549E+6  1.0481455E+4  -1.0123582E+8
+     #References = LogK/DGf: Internal calculation; DHf/DHr: 98hol/pow; S°: 98hol/pow; Cp: 98hol/pow; V°: 98hol/pow;
+
+Antlerite
+Cu3SO4(OH)4 + 4.000H+ = 3.000Cu+2 + 1.000SO4-2 + 4.000H2O
+     log_k     8.912     
+     delta_h -128.158    #kJ/mol        #Internal calculation
+     -analytic -2.3201815E+3  -3.6568954E-1  1.3242642E+5  8.3938238E+2  -7.3811544E+6
+     #References = LogK/DGf: 00pui; DHf/DHr: Internal calculation; S°: 00pui; Cp: 00pui; V°: 90rob/cam;
+
+Aplowite
+CoSO4:H2O = 1.000Co+2 + 1.000SO4-2 + 1.000H2O
+     log_k    -1.049     
+     delta_h  -52.050    #kJ/mol        #74nau/ryz
+     -analytic -1.7188433E+3  -2.6476287E-1  9.6596288E+4  6.203035E+2  -5.5249789E+6
+     #References = LogK/DGf: Internal calculation; DHf/DHr: 74nau/ryz; S°: 74nau/ryz; V°: 94pan;
+
+Aragonite
+CaCO3 + 1.000H+ = 1.000HCO3- + 1.000Ca+2
+     log_k     2.014     
+     delta_h  -25.150    #kJ/mol        #87gar/par
+     -analytic -8.590273E+2  -1.3909045E-1  4.7686137E+4  3.1246802E+2  -2.721065E+6
+     #References = LogK/DGf: Internal calculation; DHf/DHr: 87gar/par; S°: 87gar/par; Cp: 87gar/par; V°: 78hel/del,82plu/bus;
+
+Arcanite
+K2(SO4) = 2.000K+ + 1.000SO4-2
+     log_k    -1.849     
+     delta_h  24.080     #kJ/mol        #98cha
+     -analytic -1.4895978E+3  -2.3691323E-1  8.2162114E+4  5.4168048E+2  -5.1150985E+6
+     #References = LogK/DGf: Internal calculation; DHf/DHr: 98cha; S°: 98cha; Cp: 98cha; V°: 95rob/hem;
+
+Argutite(alpha)
+GeO2 + 2.000H2O = 1.000Ge(OH)4
+     log_k    -5.024     
+     delta_h  34.742     #kJ/mol        #98pok/sch
+     -analytic -1.4824527E+2  -1.9630913E-2  6.6761533E+3  5.3445441E+1  -4.9465477E+5
+     #References = LogK/DGf: Internal calculation; DHf/DHr: 98pok/sch; S°: 98pok/sch; Cp: 98pok/sch; V°: 98pok/sch;
+
+Argutite(beta)
+GeO2 + 2.000H2O = 1.000Ge(OH)4
+     log_k    -1.975     
+     #delta_h   0.000     #kJ/mol        
+     -analytic -1.4819636E+2  -1.909519E-2  7.9209063E+3  5.2947428E+1  -5.0374798E+5
+     #References = LogK/DGf: Internal calculation; Cp: 98pok/sch; V°: Default value;
+
+Arsenocrandallite
+CaAl3(AsO4)2(OH)5:H2O + 9.000H+ = 3.000Al+3 + 2.000H2AsO4- + 1.000Ca+2 + 6.000H2O
+     log_k    10.146     
+     #References = LogK/DGf: 93sch/got;
+     #References = LogK/DGf: 93sch/got; V°: Default value;
+
+Arsenoflorencite(Ce)
+CeAl3(AsO4)2(OH)6 + 10.000H+ = 3.000Al+3 + 2.000H2AsO4- + 1.000Ce+3 + 6.000H2O
+     log_k     9.351     
+     #References = LogK/DGf: 93sch/got;
+     #References = LogK/DGf: 93sch/got; V°: Default value;
+
+Arsenoflorencite(La)
+LaAl3(AsO4)2(OH)6 + 10.000H+ = 3.000Al+3 + 2.000H2AsO4- + 1.000La+3 + 6.000H2O
+     log_k     9.628     
+     #References = LogK/DGf: 93sch/got;
+     #References = LogK/DGf: 93sch/got; V°: Default value;
+
+Arsenogorceixite
+BaAl3(AsO4)2(OH)5:H2O + 9.000H+ = 3.000Al+3 + 2.000H2AsO4- + 1.000Ba+2 + 6.000H2O
+     log_k     7.115     
+     #References = LogK/DGf: 93sch/got;
+     #References = LogK/DGf: 93sch/got; V°: Default value;
+
+Arsenogoyazite
+SrAl3(AsO4)2(OH)5:H2O + 9.000H+ = 3.000Al+3 + 2.000H2AsO4- + 1.000Sr+2 + 6.000H2O
+     log_k     9.933     
+     #References = LogK/DGf: 93sch/got;
+     #References = LogK/DGf: 93sch/got; V°: Default value;
+
+Arsenolite
+As2O3 + 3.000H2O = 2.000H2AsO3- + 2.000H+
+     log_k   -19.864     
+     delta_h  96.123     #kJ/mol        #Internal calculation
+     -analytic -4.9427978E+2  -9.1883532E-2  1.7334955E+4  1.8383582E+2  -9.9745764E+5
+     #References = LogK/DGf: 96pok/gou; DHf/DHr: Internal calculation; S°: 96pok/gou; Cp: 96pok/gou; V°: 96pok/gou;
+
+Arsenopyrite
+FeAsS + 1.000H+ + 1.500H2O = 1.000AsH3 + 1.000Fe+2 + 1.000HS- + 0.750O2
+     log_k   -92.129     
+     delta_h  525.884    #kJ/mol        #Internal calculation
+     -analytic -5.6913698E+2  -9.5561738E-2  5.3458889E+2  2.0987371E+2  -1.3877748E+6
+     #References = LogK/DGf: 08per/pok; DHf/DHr: Internal calculation; S°: 08per/pok; Cp: 08per/pok; V°: 08per/pok;
+
+Artinite
+Mg2(OH)2(CO3):3H2O + 3.000H+ = 1.000HCO3- + 2.000Mg+2 + 5.000H2O
+     log_k    20.142     
+     delta_h -132.468    #kJ/mol        #73hem/rob
+     -analytic -1.2920631E+3  -1.9865269E-1  7.5563611E+4  4.6912486E+2  -3.8070101E+6
+     #References = LogK/DGf: Internal calculation; DHf/DHr: 73hem/rob; S°: 72hem/rob; Cp: 78hel/del; V°: 78hel/del;
+
+As(element)
+As + 1.500H2O = 1.000AsH3 + 0.750O2
+     log_k   -81.939     
+     delta_h  487.814    #kJ/mol        #Internal calculation
+     -analytic 2.8384136E+2  4.472113E-2  -4.3128642E+4  -1.0058438E+2  1.2827157E+6
+     #References = S°: 73hul/des; Cp: 73hul/des; V°: 96pok/gou;
+
+As2O5
+As2O5 + 3.000H2O = 2.000H2AsO4- + 2.000H+
+     log_k     2.238     
+     delta_h  -36.939    #kJ/mol        #01gas/aza
+     -analytic -1.0425421E+3  -1.7648403E-1  5.8968029E+4  3.7952389E+2  -3.5102109E+6
+     #References = LogK/DGf: Internal calculation; DHf/DHr: 01gas/aza; S°: 01gas/aza; Cp: 01gas/aza; V°: 84pan/stu;
+
+Atacamite
+Cu4Cl2(OH)6 + 6.000H+ = 2.000Cl- + 4.000Cu+2 + 6.000H2O
+     log_k    14.926     
+     delta_h -142.094    #kJ/mol        #Internal calculation
+     -analytic -2.5884643E+3  -4.0624673E-1  1.4553345E+5  9.3940336E+2  -7.8316144E+6
+     #References = LogK/DGf: 00pui; DHf/DHr: Internal calculation; S°: 00pui; Cp: 00pui; V°: 90rob/cam;
+
+Au(element)
+Au + 0.750O2 + 3.000H+ = 1.000Au+3 + 1.500H2O
+     log_k   -11.446     
+     delta_h  -10.259    #kJ/mol        #Internal calculation
+     -analytic -6.2441652E+2  -9.8368017E-2  3.3850496E+4  2.2265417E+2  -1.9715639E+6
+     #References = S°: 95rob/hem; Cp: 78hel/del; V°: 78hel/del;
+
+Augelite
+Al2PO4(OH)3 + 5.000H+ = 2.000Al+3 + 1.000H2PO4- + 3.000H2O
+     log_k    10.277     
+     #References = LogK/DGf: 79vie/tar;
+     #References = LogK/DGf: 79vie/tar; V°: 63wyc;
+
+Austinite
+CaZnAsO4(OH) + 3.000H+ = 1.000H2AsO4- + 1.000Ca+2 + 1.000Zn+2 + 1.000H2O
+     log_k     6.881     
+     #References = LogK/DGf: 01gas/aza;
+     #References = LogK/DGf: 01gas/aza; V°: 00bla/bid;
+
+Azurite
+Cu3(OH)2(CO3)2 + 4.000H+ = 2.000HCO3- + 3.000Cu+2 + 2.000H2O
+     log_k     3.750     
+     delta_h  -83.679    #kJ/mol        #Internal calculation
+     -analytic -2.1870066E+3  -3.4835539E-1  1.2025145E+5  7.9413505E+2  -6.5551758E+6
+     #References = LogK/DGf: 07pow/bro; DHf/DHr: Internal calculation; S°: 00pui; Cp: 00pui; V°: 78hel/del;
+
+B(OH)3
+B(OH)3 = 1.000B(OH)3
+     log_k    -0.158     
+     delta_h  22.474     #kJ/mol        #89cox/wag
+     -analytic -1.6282655E+2  -2.1070484E-2  8.2789957E+3  5.9514064E+1  -5.4057481E+5
+     #References = LogK/DGf: Internal calculation; DHf/DHr: 89cox/wag; S°: 89cox/wag; Cp: 89cox/wag; V°: 95rob/hem;
+
+B2O3
+B2O3 + 3.000H2O = 2.000B(OH)3
+     log_k     5.565     
+     delta_h  -13.662    #kJ/mol        #89cox/wag
+     -analytic -2.7605646E+2  -3.5653136E-2  1.7965697E+4  9.8924339E+1  -1.1367477E+6
+     #References = LogK/DGf: Internal calculation; DHf/DHr: 89cox/wag; S°: 89cox/wag; Cp: 89cox/wag; V°: 95rob/hem;
+
+Ba3(AsO4)2
+Ba3(AsO4)2 + 4.000H+ = 2.000H2AsO4- + 3.000Ba+2
+     log_k    15.320     
+     #References = LogK/DGf: 01gas/aza;
+     #References = LogK/DGf: 01gas/aza; V°: Default value;
+
+BaHAsO4:H2O
+BaHAsO4:H2O + 1.000H+ = 1.000H2AsO4- + 1.000Ba+2 + 1.000H2O
+     log_k    -6.039     
+     #References = LogK/DGf: 01gas/aza;
+     #References = LogK/DGf: 01gas/aza; V°: Default value;
+
+BaHPO4
+BaHPO4 + 1.000H+ = 1.000Ba+2 + 1.000H2PO4-
+     log_k    -7.410     
+     delta_h  -25.577    #kJ/mol        #71par/wag
+     -analytic -9.1213779E+2  -1.4085955E-1  5.0075968E+4  3.2749001E+2  -2.8075415E+6
+     #References = LogK/DGf: 66spi/mik; DHf/DHr: 71par/wag; S°: Internal calculation; V°: Default value;
+
+Barite
+BaSO4 = 1.000Ba+2 + 1.000SO4-2
+     log_k   -10.051     
+     delta_h  26.335     #kJ/mol        #Internal calculation
+     -analytic -1.5795404E+3  -2.5599158E-1  8.5700701E+4  5.7308569E+2  -5.3061519E+6
+     #References = LogK/DGf: 78hel/del; DHf/DHr: Internal calculation; S°: 78hel/del; Cp: 78hel/del; V°: 78hel/del;
+
+Bassanite
+CaSO4:0.5H2O = 1.000Ca+2 + 1.000SO4-2 + 0.500H2O
+     log_k    -3.919     
+     delta_h  -17.357    #kJ/mol        #Internal calculation
+     -analytic -1.5834316E+3  -2.5347761E-1  8.8114917E+4  5.7346485E+2  -5.2850565E+6
+     #References = LogK/DGf: 06bla/las; DHf/DHr: Internal calculation; S°: CODATA87; Cp: 06bla/pia; V°: 93bar;
+
+Beidellite(Ca)
+Ca0.17Al2.34Si3.66O10(OH)2 + 7.360H+ + 2.640H2O = 2.340Al+3 + 0.170Ca+2 + 3.660H4SiO4
+     log_k     5.788     
+     delta_h -199.096    #kJ/mol        #15bla/vie
+     -analytic -2.4532307E+3  -3.3777719E-1  1.5377736E+5  8.6747751E+2  -9.1169893E+6
+     #References = LogK/DGf: Internal calculation; DHf/DHr: 15bla/vie; S°: 15bla/vie; Cp: 15bla/vie; V°: 15bla/vie;
+
+Beidellite(K)
+K0.34Al2.34Si3.66O10(OH)2 + 7.360H+ + 2.640H2O = 2.340Al+3 + 0.340K+ + 3.660H4SiO4
+     log_k     4.620     
+     delta_h -180.563    #kJ/mol        #15bla/vie
+     -analytic -2.4366989E+3  -3.3467927E-1  1.5217638E+5  8.619875E+2  -9.0876414E+6
+     #References = LogK/DGf: Internal calculation; DHf/DHr: 15bla/vie; S°: 15bla/vie; Cp: 15bla/vie; V°: 15bla/vie;
+
+Beidellite(Mg)
+Mg0.17Al2.34Si3.66O10(OH)2 + 7.360H+ + 2.640H2O = 2.340Al+3 + 0.170Mg+2 + 3.660H4SiO4
+     log_k     5.243     
+     delta_h -200.276    #kJ/mol        #15bla/vie
+     -analytic -2.4698191E+3  -3.397414E-1  1.5473238E+5  8.731313E+2  -9.1671514E+6
+     #References = LogK/DGf: Internal calculation; DHf/DHr: 15bla/vie; S°: 15bla/vie; Cp: 15bla/vie; V°: 15bla/vie;
+
+Beidellite(Na)
+Na0.34Al2.34Si3.66O10(OH)2 + 7.360H+ + 2.640H2O = 2.340Al+3 + 0.340Na+ + 3.660H4SiO4
+     log_k     5.117     
+     delta_h -189.181    #kJ/mol        #15bla/vie
+     -analytic -2.4563509E+3  -3.3672371E-1  1.5363066E+5  8.6862698E+2  -9.1362932E+6
+     #References = LogK/DGf: Internal calculation; DHf/DHr: 15bla/vie; S°: 15bla/vie; Cp: 15bla/vie; V°: 15bla/vie;
+
+BeidelliteSBId
+Ca0.185K0.104(Si3.574Al0.426)(Al1.812Mg0.090Fe0.112)O10(OH)2 + 7.704H+ + 2.296H2O = 2.238Al+3 + 0.185Ca+2 + 0.112Fe+3 + 0.104K+ + 0.090Mg+2 + 3.574H4SiO4
+     log_k     7.597     
+     delta_h -216.148    #kJ/mol        #12gai/bla
+     -analytic -2.4917268E+3  -3.5177889E-1  1.5494595E+5  8.8349303E+2  -9.0342882E+6
+     #References = LogK/DGf: Internal calculation; DHf/DHr: 12gai/bla; S°: 12gai/bla; Cp: 12gai/bla; V°: 12gai/bla;
+
+Berlinite
+AlPO4 + 2.000H+ = 1.000Al+3 + 1.000H2PO4-
+     log_k     1.207     
+     delta_h -107.151    #kJ/mol        #Internal calculation
+     -analytic -1.0573736E+3  -1.7484841E-1  6.1600673E+4  3.8046565E+2  -3.3188334E+6
+     #References = LogK/DGf: 82wag/eva; DHf/DHr: Internal calculation; S°: 68wag/eva; Cp: 74nau/ryz, 76wag/eva, 71par/wag; V°: 95rob/hem;
+
+Berndtite
+SnS2 + 0.750H2O = 1.500HS- + 1.000Sn+2 + 0.250S2O3-2
+     log_k   -32.151     
+     delta_h  171.770    #kJ/mol        #Internal calculation
+     -analytic -1.5673577E+3  -2.5297031E-1  7.7602812E+4  5.6962368E+2  -5.2578723E+6
+     #References = LogK/DGf: 85jac/hel; DHf/DHr: Internal calculation; S°: 85jac/hel; Cp: 85jac/hel; V°: 85jac/hel;
+
+BerthierineISGS
+(Si1.332Al0.668)(Al0.976Fe1.622Mg0.157)O5(OH)4 + 8.672H+ = 1.644Al+3 + 1.440Fe+2 + 0.157Mg+2 + 1.332H4SiO4 + 0.182Fe+3 + 3.672H2O
+     log_k    28.891     
+     delta_h -320.787    #kJ/mol        #14bla/gai
+     -analytic -1.9377506E+3  -2.8270535E-1  1.2290255E+5  6.9063516E+2  -6.241976E+6
+     #References = LogK/DGf: Internal calculation; DHf/DHr: 14bla/gai; S°: 14bla/gai; Cp: 14bla/gai; V°: 14bla/gai;
+
+Berthierine(FeII)
+(Fe2Al)(SiAl)O5(OH)4 + 10.000H+ = 2.000Al+3 + 2.000Fe+2 + 1.000H4SiO4 + 5.000H2O
+     log_k    33.710     
+     delta_h -369.411    #kJ/mol        #15bla/vie
+     -analytic -1.973861E+3  -2.9595392E-1  1.2535721E+5  7.0492903E+2  -6.1284403E+6
+     #References = LogK/DGf: Internal calculation; DHf/DHr: 15bla/vie; S°: 15bla/vie; Cp: 15bla/vie; V°: 15bla/vie;
+
+Berthierine(FeIII)
+(Fe2.67Al0.33)(Si1.34Al0.66)O5(OH)4 + 8.640H+ = 0.990Al+3 + 2.340Fe+2 + 1.340H4SiO4 + 0.330Fe+3 + 3.640H2O
+     log_k    28.921     
+     delta_h -297.641    #kJ/mol        #15bla/vie
+     -analytic -1.9010637E+3  -2.7605598E-1  1.2010468E+5  6.7840745E+2  -6.1529544E+6
+     #References = LogK/DGf: Internal calculation; DHf/DHr: 15bla/vie; S°: 15bla/vie; Cp: 15bla/vie; V°: 15bla/vie;
+
+Berthierite
+FeSb2S4 + 6.000H2O = 1.000Fe+2 + 4.000HS- + 2.000Sb(OH)3 + 2.000H+
+     log_k   -61.058     
+     delta_h  307.851    #kJ/mol        #Internal calculation
+     -analytic -2.7120828E+3  -4.5157008E-1  1.2837625E+5  9.8993258E+2  -8.3950548E+6
+     #References = LogK/DGf: 92sea/rob; DHf/DHr: Internal calculation; S°: 92sea/rob; Cp: 92sea/rob; V°: 92sea/rob;
+
+Beudantite
+PbFe3(AsO4)2(OH)5:H2O + 9.000H+ = 2.000H2AsO4- + 3.000Fe+3 + 1.000Pb+2 + 6.000H2O
+     log_k    -9.342     
+     #References = LogK/DGf: 04gab/vie;
+     #References = LogK/DGf: 04gab/vie; V°: Default value;
+
+Bieberite
+CoSO4:7H2O = 1.000Co+2 + 1.000SO4-2 + 7.000H2O
+     log_k    -2.345     
+     delta_h  11.840     #kJ/mol        #74nau/ryz
+     -analytic -1.6645723E+3  -2.5502938E-1  9.0786352E+4  6.0374082E+2  -5.347068E+6
+     #References = LogK/DGf: Internal calculation; DHf/DHr: 74nau/ryz; S°: 74nau/ryz; Cp: 74nau/ryz; V°: 94pan;
+
+Bilinite
+Fe3(SO4)4:22H2O = 2.000Fe+3 + 4.000SO4-2 + 1.000Fe+2 + 22.000H2O
+     log_k   -16.343     
+     delta_h   7.380     #kJ/mol        #02hem/sea
+     -analytic -7.1379563E+3  -1.0362887E+0  3.8586546E+5  2.5778164E+3  -2.1534911E+7
+     #References = LogK/DGf: Internal calculation; DHf/DHr: 02hem/sea; S°: 02hem/sea; V°: 69bol/ptu;
+
+Bischofite
+MgCl2:6H2O = 2.000Cl- + 1.000Mg+2 + 6.000H2O
+     log_k     4.466     
+     delta_h  -8.710     #kJ/mol        #74nau/ryz
+     -analytic -1.6137748E+3  -2.4625715E-1  8.8110778E+4  5.8693541E+2  -4.9954494E+6
+     #References = LogK/DGf: 84har/mol; DHf/DHr: 74nau/ryz; S°: Internal calculation; Cp: 74nau/ryz; V°: 63wyc;
+
+Bloedite
+Na2Mg(SO4)2:4H2O = 1.000Mg+2 + 2.000Na+ + 2.000SO4-2 + 4.000H2O
+     log_k    -2.346     
+     #References = LogK/DGf: 84har/mol;
+     #References = LogK/DGf: 84har/mol; V°: 63wyc;
+
+Bobbierite
+Mg3(PO4)2:8H2O + 4.000H+ = 3.000Mg+2 + 2.000H2PO4- + 8.000H2O
+     log_k    13.928     
+     #References = LogK/DGf: 63tay/fra, 96bou;
+     #References = LogK/DGf: 63tay/fra, 96bou; V°: 84nri;
+
+Boehmite
+AlO(OH) + 3.000H+ = 1.000Al+3 + 2.000H2O
+     log_k     7.625     
+     delta_h -113.660    #kJ/mol        #95rob/hem
+     -analytic -4.7846065E+2  -7.8925715E-2  2.9738634E+4  1.7148206E+2  -1.2842726E+6
+     #References = LogK/DGf: Internal calculation; DHf/DHr: 95rob/hem; S°: 95rob/hem; Cp: 95rob/hem; V°: 95rob/hem;
+
+Bornite(alpha)
+Cu5FeS4 + 4.000H+ = 4.000Cu+ + 1.000Cu+2 + 1.000Fe+2 + 4.000HS-
+     log_k  -107.495     
+     delta_h  563.866    #kJ/mol        #95rob/hem
+     -analytic -3.6594623E+3  -5.7956556E-1  1.6798484E+5  1.3295872E+3  -1.1434856E+7
+     #References = LogK/DGf: Internal calculation; DHf/DHr: 95rob/hem; S°: 95rob/hem; Cp: 78hel/del,70pan/kin; V°: 95rob/hem;
+
+Brochantite
+Cu4SO4(OH)6 + 6.000H+ = 4.000Cu+2 + 1.000SO4-2 + 6.000H2O
+     log_k    15.543     
+     delta_h -175.083    #kJ/mol        #Internal calculation
+     -analytic -2.7209001E+3  -4.2572542E-1  1.5456015E+5  9.8537993E+2  -8.2921862E+6
+     #References = LogK/DGf: 00pui; DHf/DHr: Internal calculation; S°: 00pui; Cp: 95rob/hem; V°: 95rob/hem;
+
+Bromellite
+BeO + 2.000H+ = 1.000Be+2 + 1.000H2O
+     log_k     6.292     
+     delta_h  -59.205    #kJ/mol        #89cox/wag
+     -analytic -3.4398439E+2  -5.3311223E-2  2.063174E+4  1.2421191E+2  -9.2288712E+5
+     #References = LogK/DGf: Internal calculation; DHf/DHr: 89cox/wag; S°: 89cox/wag; Cp: 89cox/wag; V°: 95rob/hem;
+
+Brucite
+Mg(OH)2 + 2.000H+ = 1.000Mg+2 + 2.000H2O
+     log_k    17.112     
+     delta_h -114.518    #kJ/mol        #08bla
+     -analytic -3.5641635E+2  -5.3167189E-2  2.4317829E+4  1.2873122E+2  -9.5286882E+5
+     #References = LogK/DGf: 08bla; DHf/DHr: 08bla; S°: Internal calculation; Cp: 95rob/hem; V°: 95rob/hem;
+
+Brushite
+CaHPO4:2H2O + 1.000H+ = 1.000Ca+2 + 1.000H2PO4- + 2.000H2O
+     log_k     0.602     
+     delta_h  -7.375     #kJ/mol        #Internal calculation
+     -analytic -9.002507E+2  -1.5102401E-1  4.7493595E+4  3.299399E+2  -2.6515612E+6
+     #References = LogK/DGf: 84nan; DHf/DHr: Internal calculation; S°: 84nan; Cp: 70gre/mor, after 64aega/wak and bega/wak; V°: 84nri;
+
+Bunsenite
+NiO + 2.000H+ = 1.000Ni+2 + 1.000H2O
+     log_k    12.505     
+     delta_h -106.030    #kJ/mol        #90hem
+     -analytic -3.4458754E+2  -5.4041547E-2  2.3408881E+4  1.2361235E+2  -9.9378264E+5
+     #References = LogK/DGf: Internal calculation; DHf/DHr: 90hem; S°: 90hem; Cp: 95rob/hem; V°: 78hel/del;
+
+Burkeite
+Na6CO3(SO4)2 + 1.000H+ = 1.000HCO3- + 6.000Na+ + 2.000SO4-2
+     log_k    -0.770     
+     #References = LogK/DGf: 84har/mol;
+     #References = LogK/DGf: 84har/mol; V°: 63wyc;
+
+C(element)
+C + 1.000O2 + 1.000H2O = 1.000HCO3- + 1.000H+
+     log_k    64.163     
+     delta_h -391.966    #kJ/mol        #By convention
+     -analytic -7.4217625E+2  -1.2227979E-1  6.2957072E+4  2.6790665E+2  -2.7805115E+6
+     #References = S°: 89cox/wag; Cp: 89cox/wag; V°: 95rob/hem;
+
+C0.7SH
+Ca1.4Si2O5.9496H1.0992:1.378H2O + 2.800H+ + 0.6724H2O = 1.400Ca+2 + 2.000H4SiO4
+     log_k    17.796     
+     delta_h  -99.315    #kJ/mol        #Internal calculation
+     -analytic -1.0799065E+3  -1.389491E-1  7.0714511E+4  3.8364667E+2  -4.2096302E+6
+     #References = LogK/DGf: 18roo/vie; DHf/DHr: Internal calculation; S°: 18roo/vie; Cp: 18roo/vie; V°: 18roo/vie;
+
+C0.8SH
+Ca1.6Si2O6.1698H1.1396:1.6122H2O + 3.200H+ + 0.218H2O = 1.600Ca+2 + 2.000H4SiO4
+     log_k    21.184     
+     delta_h -118.525    #kJ/mol        #Internal calculation
+     -analytic -1.1396811E+3  -1.4803607E-1  7.4806082E+4  4.0544805E+2  -4.369437E+6
+     #References = LogK/DGf: 18roo/vie; DHf/DHr: Internal calculation; S°: 18roo/vie; Cp: 18roo/vie; V°: 18roo/vie;
+
+C0.9SH
+Ca1.8Si2O6.4048H1.2096:1.7014H2O + 3.600H+ = 1.800Ca+2 + 2.000H4SiO4 + 0.1062H2O
+     log_k    25.247     
+     delta_h -142.264    #kJ/mol        #Internal calculation
+     -analytic -1.1870726E+3  -1.5556596E-1  7.8435929E+4  4.2278161E+2  -4.4908616E+6
+     #References = LogK/DGf: 18roo/vie; DHf/DHr: Internal calculation; S°: 18roo/vie; Cp: 18roo/vie; V°: 18roo/vie;
+
+C1SH
+Ca2Si2O6.6436H1.2872:1.7542H2O + 4.000H+ = 2.000Ca+2 + 2.000H4SiO4 + 0.3978H2O
+     log_k    29.474     
+     delta_h -167.108    #kJ/mol        #Internal calculation
+     -analytic -1.2759222E+3  -1.687102E-1  8.4531036E+4  4.5493777E+2  -4.7589472E+6
+     #References = LogK/DGf: 18roo/vie; DHf/DHr: Internal calculation; S°: 18roo/vie; Cp: 18roo/vie; V°: 18roo/vie;
+
+C1.1SH
+Ca2.2Si2O6.8821H1.3642:1.867H2O + 4.400H+ = 2.200Ca+2 + 2.000H4SiO4 + 0.7491H2O
+     log_k    33.758     
+     delta_h -191.888    #kJ/mol        #Internal calculation
+     -analytic -1.3444716E+3  -1.7902986E-1  8.9443229E+4  4.7984377E+2  -4.9539663E+6
+     #References = LogK/DGf: 18roo/vie; DHf/DHr: Internal calculation; S°: 18roo/vie; Cp: 18roo/vie; V°: 18roo/vie;
+
+C1.2SH
+Ca2.4Si2O7.1203H1.4406:2.0692H2O + 4.800H+ = 2.400Ca+2 + 2.000H4SiO4 + 1.1895H2O
+     log_k    38.095     
+     delta_h -216.390    #kJ/mol        #Internal calculation
+     -analytic -1.4129647E+3  -1.892025E-1  9.4334986E+4  5.0474601E+2  -5.146218E+6
+     #References = LogK/DGf: 18roo/vie; DHf/DHr: Internal calculation; S°: 18roo/vie; Cp: 18roo/vie; V°: 18roo/vie;
+
+C1.3SH
+Ca2.6Si2O7.3957H1.5914:2.1702H2O + 5.200H+ = 2.600Ca+2 + 2.000H4SiO4 + 1.5659H2O
+     log_k    42.473     
+     delta_h -241.097    #kJ/mol        #Internal calculation
+     -analytic -1.4826299E+3  -1.9955627E-1  9.9299385E+4  5.300773E+2  -5.3418257E+6
+     #References = LogK/DGf: 18roo/vie; DHf/DHr: Internal calculation; S°: 18roo/vie; Cp: 18roo/vie; V°: 18roo/vie;
+
+C1.4SH
+Ca2.8Si2O7.687H1.774:2.2274H2O + 5.600H+ = 2.800Ca+2 + 2.000H4SiO4 + 1.9144H2O
+     log_k    46.935     
+     delta_h -266.266    #kJ/mol        #Internal calculation
+     -analytic -1.5527962E+3  -2.0998834E-1  1.0431442E+5  5.5559198E+2  -5.5388847E+6
+     #References = LogK/DGf: 18roo/vie; DHf/DHr: Internal calculation; S°: 18roo/vie; Cp: 18roo/vie; V°: 18roo/vie;
+
+C1.5SH
+Ca3Si2O7.9783H1.9566:2.2848H2O + 6.000H+ = 3.000Ca+2 + 2.000H4SiO4 + 2.2631H2O
+     log_k    51.442     
+     delta_h -291.690    #kJ/mol        #Internal calculation
+     -analytic -1.6002727E+3  -2.1736724E-1  1.0802648E+5  5.7299087E+2  -5.656187E+6
+     #References = LogK/DGf: 18roo/vie; DHf/DHr: Internal calculation; S°: 18roo/vie; Cp: 18roo/vie; V°: 18roo/vie;
+
+C1.6SH
+Ca3.2Si2O8.2682H2.1364:2.3446H2O + 6.400H+ = 3.200Ca+2 + 2.000H4SiO4 + 2.6128H2O
+     log_k    55.989     
+     delta_h -317.358    #kJ/mol        #Internal calculation
+     -analytic -1.6460458E+3  -2.2451827E-1  1.1165267E+5  5.8977983E+2  -5.7675717E+6
+     #References = LogK/DGf: 18roo/vie; DHf/DHr: Internal calculation; S°: 18roo/vie; Cp: 18roo/vie; V°: 18roo/vie;
+
+C0.7A0.01SH
+Ca1.4Al0.04Si2O6.0128H1.1056:1.4156H2O + 2.920H+ + 0.5716H2O = 0.040Al+3 + 1.400Ca+2 + 2.000H4SiO4
+     log_k    17.949     
+     delta_h -103.921    #kJ/mol        #Internal calculation
+     -analytic -1.0965647E+3  -1.4190979E-1  7.1801805E+4  3.8955699E+2  -4.2609978E+6
+     #References = LogK/DGf: 18roo/vie; DHf/DHr: Internal calculation; S°: 18roo/vie; Cp: 18roo/vie; V°: 18roo/vie;
+
+C0.8A0.01SH
+Ca1.6Al0.04Si2O6.2343H1.1486:1.63H2O + 3.320H+ + 0.1357H2O = 0.040Al+3 + 1.600Ca+2 + 2.000H4SiO4
+     log_k    21.541     
+     delta_h -124.405    #kJ/mol        #Internal calculation
+     -analytic -1.1563628E+3  -1.5102639E-1  7.5961503E+4  4.113641E+2  -4.4213297E+6
+     #References = LogK/DGf: 18roo/vie; DHf/DHr: Internal calculation; S°: 18roo/vie; Cp: 18roo/vie; V°: 18roo/vie;
+
+C1.1A0.01SH
+Ca2.2Al0.04Si2O6.9455H1.371:1.885H2O + 4.520H+ = 0.040Al+3 + 2.200Ca+2 + 2.000H4SiO4 + 0.8305H2O
+     log_k    34.217     
+     delta_h -198.369    #kJ/mol        #Internal calculation
+     -analytic -1.3619414E+3  -1.8212281E-1  9.0678169E+4  4.8603839E+2  -5.0089959E+6
+     #References = LogK/DGf: 18roo/vie; DHf/DHr: Internal calculation; S°: 18roo/vie; Cp: 18roo/vie; V°: 18roo/vie;
+
+C1.2A0.01SH
+Ca2.4Al0.04Si2O7.1845H1.449:2.0794H2O + 4.920H+ = 0.040Al+3 + 2.400Ca+2 + 2.000H4SiO4 + 1.2639H2O
+     log_k    38.539     
+     delta_h -222.821    #kJ/mol        #Internal calculation
+     -analytic -1.4304627E+3  -1.9230858E-1  9.5568963E+4  5.1094988E+2  -5.2014938E+6
+     #References = LogK/DGf: 18roo/vie; DHf/DHr: Internal calculation; S°: 18roo/vie; Cp: 18roo/vie; V°: 18roo/vie;
+
+C1.3A0.01SH
+Ca2.6Al0.04Si2O7.4606H1.6012:2.1732H2O + 5.320H+ = 0.040Al+3 + 2.600Ca+2 + 2.000H4SiO4 + 1.6338H2O
+     log_k    42.904     
+     delta_h -247.485    #kJ/mol        #Internal calculation
+     -analytic -1.5001527E+3  -2.0267446E-1  1.0053261E+5  5.3628926E+2  -5.3973284E+6
+     #References = LogK/DGf: 18roo/vie; DHf/DHr: Internal calculation; S°: 18roo/vie; Cp: 18roo/vie; V°: 18roo/vie;
+
+C1.4A0.01SH
+Ca2.8Al0.04Si2O7.7502H1.7804:2.2294H2O + 5.720H+ = 0.040Al+3 + 2.800Ca+2 + 2.000H4SiO4 + 1.9796H2O
+     log_k    47.302     
+     delta_h -272.330    #kJ/mol        #Internal calculation
+     -analytic -1.5698685E+3  -2.1305369E-1  1.0550505E+5  5.6164131E+2  -5.5930024E+6
+     #References = LogK/DGf: 18roo/vie; DHf/DHr: Internal calculation; S°: 18roo/vie; Cp: 18roo/vie; V°: 18roo/vie;
+
+C1.5A0.01SH
+Ca3Al0.04Si2O8.0399H1.9598:2.2858H2O + 6.120H+ = 0.040Al+3 + 3.000Ca+2 + 2.000H4SiO4 + 2.3257H2O
+     log_k    51.724     
+     delta_h -297.311    #kJ/mol        #Internal calculation
+     -analytic -1.6156273E+3  -2.2020888E-1  1.0909469E+5  5.7842436E+2  -5.7044556E+6
+     #References = LogK/DGf: 18roo/vie; DHf/DHr: Internal calculation; S°: 18roo/vie; Cp: 18roo/vie; V°: 18roo/vie;
+
+C1.6A0.01SH
+Ca3.2Al0.04Si2O8.3296H2.1392:2.3446H2O + 6.520H+ = 0.040Al+3 + 3.200Ca+2 + 2.000H4SiO4 + 2.6742H2O
+     log_k    56.220     
+     delta_h -322.694    #kJ/mol        #Internal calculation
+     -analytic -1.661392E+3  -2.2736109E-1  1.1270564E+5  5.9521001E+2  -5.8158601E+6
+     #References = LogK/DGf: 18roo/vie; DHf/DHr: Internal calculation; S°: 18roo/vie; Cp: 18roo/vie; V°: 18roo/vie;
+
+C0.7A0.025SH
+Ca1.4Al0.1Si2O6.1077H1.1154:1.5092H2O + 3.100H+ + 0.3831H2O = 0.100Al+3 + 1.400Ca+2 + 2.000H4SiO4
+     log_k    18.203     
+     delta_h -110.731    #kJ/mol        #Internal calculation
+     -analytic -1.121563E+3  -1.462932E-1  7.3427015E+4  3.9843325E+2  -4.3370047E+6
+     #References = LogK/DGf: 18roo/vie; DHf/DHr: Internal calculation; S°: 18roo/vie; Cp: 18roo/vie; V°: 18roo/vie;
+
+C0.8A0.025SH
+Ca1.6Al0.1Si2O6.331H1.162:1.6746H2O + 3.500H+ = 0.100Al+3 + 1.600Ca+2 + 2.000H4SiO4 + 0.0056H2O
+     log_k    22.108     
+     delta_h -133.284    #kJ/mol        #Internal calculation
+     -analytic -1.1793458E+3  -1.5519884E-1  7.7582015E+4  4.1950822E+2  -4.4918796E+6
+     #References = LogK/DGf: 18roo/vie; DHf/DHr: Internal calculation; S°: 18roo/vie; Cp: 18roo/vie; V°: 18roo/vie;
+
+C0.7A0.05SH
+Ca1.4Al0.2Si2O6.2658H1.1316:1.6968H2O + 3.400H+ + 0.0374H2O = 0.200Al+3 + 1.400Ca+2 + 2.000H4SiO4
+     log_k    19.290     
+     delta_h -125.656    #kJ/mol        #Internal calculation
+     -analytic -1.1632315E+3  -1.5354988E-1  7.6321758E+4  4.1323449E+2  -4.4627952E+6
+     #References = LogK/DGf: 18roo/vie; DHf/DHr: Internal calculation; S°: 18roo/vie; Cp: 18roo/vie; V°: 18roo/vie;
+
+C0.8A0.05SH
+Ca1.6Al0.2Si2O6.4921H1.1842:1.7636H2O + 3.800H+ = 0.200Al+3 + 1.600Ca+2 + 2.000H4SiO4 + 0.2557H2O
+     log_k    23.173     
+     delta_h -148.678    #kJ/mol        #Internal calculation
+     -analytic -1.217671E+3  -1.621328E-1  8.0314689E+4  4.3309156E+2  -4.609113E+6
+     #References = LogK/DGf: 18roo/vie; DHf/DHr: Internal calculation; S°: 18roo/vie; Cp: 18roo/vie; V°: 18roo/vie;
+
+C2AH8
+Ca2Al2O5:8H2O + 10.000H+ = 2.000Al+3 + 2.000Ca+2 + 13.000H2O
+     log_k    59.723     
+     delta_h -436.130    #kJ/mol        #06bla/las
+     -analytic -1.7346637E+3  -2.3804512E-1  1.1041064E+5  6.232244E+2  -4.1857412E+6
+     #References = LogK/DGf: 06bla/las; DHf/DHr: 06bla/las; S°: Internal calculation; V°: 92wol;
+
+C2SHa
+Ca2(HSiO4)(OH) + 4.000H+ = 2.000Ca+2 + 1.000H4SiO4 + 1.000H2O
+     log_k    35.545     
+     delta_h -195.771    #kJ/mol        #10abla/bou
+     -analytic -9.2430752E+2  -1.2731736E-1  6.2844135E+4  3.3224777E+2  -3.1195834E+6
+     #References = LogK/DGf: 10abla/bou; DHf/DHr: 10abla/bou; S°: Internal calculation; Cp: 10abla/bou; V°: 10abla/bou;
+
+C3AH6
+Ca3Al2(OH)12 + 12.000H+ = 2.000Al+3 + 3.000Ca+2 + 12.000H2O
+     log_k    80.332     
+     delta_h -584.260    #kJ/mol        #99sch/nav
+     -analytic -1.7858029E+3  -2.8803505E-1  1.1970595E+5  6.4758061E+2  -4.6117004E+6
+     #References = LogK/DGf: 10bbla/bou; DHf/DHr: 99sch/nav; S°: Internal calculation; Cp: 79ede/sat; V°: 92wol;
+
+C3FH6
+Ca3Fe2(OH)12 + 12.000H+ = 3.000Ca+2 + 2.000Fe+3 + 12.000H2O
+     log_k    72.382     
+     delta_h -509.370    #kJ/mol        #85bab/mat
+     -analytic -1.9413488E+3  -3.0335333E-1  1.2528639E+5  7.0390811E+2  -5.1390961E+6
+     #References = LogK/DGf: Internal calculation; DHf/DHr: 85bab/mat; S°: 10bbla/bou; Cp: 10bbla/bou; V°: 97tay;
+
+C4AH13
+Ca4Al2O7:13H2O + 14.000H+ = 2.000Al+3 + 4.000Ca+2 + 20.000H2O
+     log_k   103.670     
+     delta_h -647.400    #kJ/mol        #76hou/ste
+     -analytic -2.1674746E+3  -3.2685802E-1  1.4528384E+5  7.8649867E+2  -5.7626461E+6
+     #References = LogK/DGf: 10bbla/bou; DHf/DHr: 76hou/ste; S°: Internal calculation; Cp: 10bbla/bou; V°: 92wol;
+
+C4FH13
+Ca4Fe2O7:13H2O + 14.000H+ = 4.000Ca+2 + 2.000Fe+3 + 20.000H2O
+     log_k    95.142     
+     delta_h -569.205    #kJ/mol        #85bab/mat
+     -analytic -2.2790678E+3  -3.4978791E-1  1.4486256E+5  8.3140351E+2  -5.744869E+6
+     #References = LogK/DGf: Internal calculation; DHf/DHr: 85bab/mat; S°: 10bbla/bou; Cp: 85bab/mat; V°: 97tay;
+
+Ca(element)
+Ca + 0.500O2 + 2.000H+ = 1.000Ca+2 + 1.000H2O
+     log_k   139.842     
+     delta_h -822.763    #kJ/mol        #89cox/wag
+     -analytic -3.6438219E+2  -5.800883E-2  6.2982687E+4  1.3095262E+2  -1.2230594E+6
+     #References = S°: 89cox/wag; Cp: 89cox/wag; V°: 95rob/hem;
+
+Ca3(AsO4)2:3.66H2O
+Ca3(AsO4)2:3.66H2O + 4.000H+ = 2.000H2AsO4- + 3.000Ca+2 + 3.660H2O
+     log_k    16.774     
+     #References = LogK/DGf: 99bot/bro;
+     #References = LogK/DGf: 99bot/bro; V°: Default value;
+
+Ca4(OH)2(AsO4)2:4H2O
+Ca4(OH)2(AsO4)2:4H2O + 6.000H+ = 2.000H2AsO4- + 4.000Ca+2 + 6.000H2O
+     log_k    37.096     
+     #References = LogK/DGf: 99bot/bro;
+     #References = LogK/DGf: 99bot/bro; V°: Default value;
+
+Ca4H(PO4)3:2.5H2O
+Ca4H(PO4)3:2.5H2O + 5.000H+ = 4.000Ca+2 + 3.000H2PO4- + 2.500H2O
+     log_k    11.813     
+     #References = LogK/DGf: 84nan;
+     #References = LogK/DGf: 84nan; V°: Default value;
+
+Ca4H(PO4)3:3H2O
+Ca4H(PO4)3:3H2O + 5.000H+ = 4.000Ca+2 + 3.000H2PO4- + 3.000H2O
+     log_k    10.118     
+     #References = LogK/DGf: NIST46.4;
+     #References = LogK/DGf: NIST46.4; V°: Default value;
+
+Ca5(AsO4)3OH
+Ca5(AsO4)3OH + 7.000H+ = 3.000H2AsO4- + 5.000Ca+2 + 1.000H2O
+     log_k    31.611     
+     #References = LogK/DGf: 99bot/bro;
+     #References = LogK/DGf: 99bot/bro; V°: Default value;
+
+CaAlH(PO4)2:6H2O
+CaAlH(PO4)2:6H2O + 3.000H+ = 1.000Al+3 + 1.000Ca+2 + 2.000H2PO4- + 6.000H2O
+     log_k   -14.304     
+     #References = LogK/DGf: 64atay/gur;
+     #References = LogK/DGf: 64atay/gur; V°: Default value;
+
+CaCl2:2H2O
+CaCl2:2H2O = 1.000Ca+2 + 2.000Cl- + 2.000H2O
+     log_k     7.952     
+     delta_h  -44.790    #kJ/mol        #87gar/par
+     -analytic -1.555851E+3  -2.4235408E-1  8.6627587E+4  5.6580889E+2  -4.848861E+6
+     #References = LogK/DGf: Internal calculation; DHf/DHr: 87gar/par; S°: 87gar/par; V°: 63wyc;
+
+CaCl2:4H2O
+CaCl2:4H2O = 1.000Ca+2 + 2.000Cl- + 4.000H2O
+     log_k     5.359     
+     delta_h  -11.310    #kJ/mol        #87gar/par
+     -analytic -1.6007547E+3  -2.4169682E-1  8.6973605E+4  5.8229303E+2  -4.8341793E+6
+     #References = LogK/DGf: Internal calculation; DHf/DHr: 87gar/par; S°: 87gar/par; V°: 03dea;
+
+CaCl2:H2O
+CaCl2:H2O = 1.000Ca+2 + 2.000Cl- + 1.000H2O
+     log_k     7.849     
+     delta_h  -52.160    #kJ/mol        #87gar/par
+     -analytic -1.5551146E+3  -2.462483E-1  8.7102469E+4  5.6560817E+2  -4.9176973E+6
+     #References = LogK/DGf: Internal calculation; DHf/DHr: 87gar/par; S°: 87gar/par; V°: 03dea;
+
+CaCrO4(s)
+CaCrO4 = 1.000Ca+2 + 1.000CrO4-2
+     log_k    -3.150     
+     delta_h  -22.807    #kJ/mol        #Internal calculation
+     -analytic -1.6003839E+3  -2.5327245E-1  8.8679287E+4  5.7948408E+2  -5.2073984E+6
+     #References = LogK/DGf: 04wan/li; DHf/DHr: Internal calculation; S°: 03dea; V°: 90rob/cam;
+
+CaHAsO3
+CaHAsO3 + 1.000H+ = 1.000H2AsO3- + 1.000Ca+2
+     log_k    34.250     
+     #References = LogK/DGf: 01gas/aza;
+     #References = LogK/DGf: 01gas/aza; V°: Default value;
+
+CaHAsO4:H2O
+CaHAsO4:H2O + 1.000H+ = 1.000H2AsO4- + 1.000Ca+2 + 1.000H2O
+     log_k     2.021     
+     #References = LogK/DGf: 99bot/bro;
+     #References = LogK/DGf: 99bot/bro; V°: Default value;
+
+Calcite
+CaCO3 + 1.000H+ = 1.000HCO3- + 1.000Ca+2
+     log_k     1.847     
+     delta_h  -25.325    #kJ/mol        #Internal calculation
+     -analytic -8.5009769E+2  -1.3947083E-1  4.6880816E+4  3.0964755E+2  -2.6591399E+6
+     #References = LogK/DGf: 06bla/pia; DHf/DHr: Internal calculation; S°: 82plu/bus; Cp: 95rob/hem; V°: 78hel/del,82plu/bus;
+
+Calomel
+Hg2Cl2 = 2.000Cl- + 1.000Hg2+2
+     log_k   -17.844     
+     delta_h  98.080     #kJ/mol        #89cox/wag
+     -analytic -1.4752305E+3  -2.4016648E-1  7.5071959E+4  5.377565E+2  -4.7508137E+6
+     #References = LogK/DGf: Internal calculation; DHf/DHr: 89cox/wag; S°: 89cox/wag; Cp: 85cha/dav; V°: 95rob/hem;
+
+Carbonate(K)
+K2CO3:1.5H2O + 1.000H+ = 1.000HCO3- + 2.000K+ + 1.500H2O
+     log_k    13.359     
+     delta_h  -15.889    #kJ/mol        #Internal calculation
+     -analytic -8.4310854E+2  -1.2193778E-1  4.6997675E+4  3.0865172E+2  -2.5376147E+6
+     #References = LogK/DGf: 84har/mol; DHf/DHr: Internal calculation; S°: 82wag/eva; V°: Default value;
+
+Carnallite
+KMgCl3:6H2O = 3.000Cl- + 1.000K+ + 1.000Mg+2 + 6.000H2O
+     log_k     4.336     
+     delta_h   9.340     #kJ/mol        #74nau/ryz
+     -analytic -2.4013581E+3  -3.5694639E-1  1.2977001E+5  8.7250899E+2  -7.2981156E+6
+     #References = LogK/DGf: 84har/mol; DHf/DHr: 74nau/ryz; S°: Internal calculation; V°: 63wyc;
+
+Cassiterite
+SnO2 + 2.000H+ = 1.000Sn+2 + 0.500O2 + 1.000H2O
+     log_k   -45.456     
+     delta_h  276.957    #kJ/mol        #89cox/wag
+     -analytic -1.9555862E+2  -3.0314741E-2  -4.8823113E+3  7.2858703E+1  -4.2383267E+5
+     #References = LogK/DGf: Internal calculation; DHf/DHr: 89cox/wag; S°: 89cox/wag; Cp: 89cox/wag; V°: 95rob/hem;
+
+Cattierite
+CoS2 + 0.750H2O = 1.000Co+2 + 1.500HS- + 0.250S2O3-2
+     log_k   -27.183     
+     delta_h  120.151    #kJ/mol        #95rob/hem
+     -analytic -1.5956797E+3  -2.5849685E-1  8.0777162E+4  5.7925091E+2  -5.2161779E+6
+     #References = LogK/DGf: Internal calculation; DHf/DHr: 95rob/hem; S°: 95rob/hem; Cp: 87pan/mah; V°: 95rob/hem;
+
+Cd(element)
+Cd + 0.500O2 + 2.000H+ = 1.000Cd+2 + 1.000H2O
+     log_k    56.614     
+     delta_h -355.683    #kJ/mol        #By convention
+     -analytic -3.971198E+2  -6.0896205E-2  4.039564E+4  1.4194817E+2  -1.31913E+6
+     #References = S°: 89cox/wag; Cp: 89cox/wag; V°: 95rob/hem;
+
+Cd(OH)2
+Cd(OH)2 + 2.000H+ = 1.000Cd+2 + 2.000H2O
+     log_k    13.862     
+     delta_h  -87.730    #kJ/mol        #Internal calculation
+     -analytic -3.0555379E+2  -4.5670879E-2  2.0230697E+4  1.1079785E+2  -7.9857844E+5
+     #References = LogK/DGf: 91rai/fel; DHf/DHr: Internal calculation; S°: 82wag/eva; Cp: 99yun/glu; V°: 01mer/vie;
+
+Cd3(PO4)2
+Cd3(PO4)2 + 4.000H+ = 3.000Cd+2 + 2.000H2PO4-
+     log_k     8.970     
+     delta_h -206.960    #kJ/mol        #01ben/jem
+     -analytic -2.2188201E+3  -3.4072542E-1  1.2852108E+5  7.974586E+2  -6.6619766E+6
+     #References = LogK/DGf: 82wag/eva; DHf/DHr: 01ben/jem; S°: Internal calculation; V°: Default value;
+
+Cd5(PO4)3Cl
+Cd5(PO4)3Cl + 6.000H+ = 5.000Cd+2 + 1.000Cl- + 3.000H2PO4-
+     log_k    12.673     
+     #References = LogK/DGf: 84vie/tar;
+     #References = LogK/DGf: 84vie/tar; V°: Default value;
+
+Cd5(PO4)3OH
+Cd5(PO4)3OH + 7.000H+ = 5.000Cd+2 + 3.000H2PO4- + 1.000H2O
+     log_k    19.843     
+     #References = LogK/DGf: 84vie/tar;
+     #References = LogK/DGf: 84vie/tar; V°: Default value;
+
+CdCl2
+CdCl2 = 1.000Cd+2 + 2.000Cl-
+     log_k    -0.656     
+     delta_h  -18.580    #kJ/mol        #82wag/eva
+     -analytic -1.5398285E+3  -2.5000429E-1  8.4903052E+4  5.5985763E+2  -5.012328E+6
+     #References = LogK/DGf: Internal calculation; DHf/DHr: 82wag/eva; S°: 74nau/ryz; Cp: 74nau/ryz; V°: 84pan;
+
+CdCl2:2.5H2O
+CdCl2:2.5H2O = 1.000Cd+2 + 2.000Cl- + 2.500H2O
+     log_k    -1.897     
+     delta_h   7.285     #kJ/mol        #82wag/eva
+     -analytic -1.5982554E+3  -2.4479563E-1  8.6152936E+4  5.8030142E+2  -4.936406E+6
+     #References = LogK/DGf: Internal calculation; DHf/DHr: 82wag/eva; S°: 82wag/eva; V°: 01mer/vie;
+
+CdCl2:H2O
+CdCl2:H2O = 1.000Cd+2 + 2.000Cl- + 1.000H2O
+     log_k    -1.691     
+     delta_h  -7.470     #kJ/mol        #82wag/eva
+     -analytic -1.5752675E+3  -2.470366E-1  8.5910114E+4  5.7188057E+2  -4.9775653E+6
+     #References = LogK/DGf: Internal calculation; DHf/DHr: 82wag/eva; S°: 82wag/eva; V°: 01mer/vie;
+
+CdSiO3
+CdSiO3 + 2.000H+ + 1.000H2O = 1.000Cd+2 + 1.000H4SiO4
+     log_k     7.793     
+     delta_h  -59.861    #kJ/mol        #77bar/kna
+     -analytic -6.9406813E+2  -9.3870006E-2  4.3858156E+4  2.4709479E+2  -2.5487506E+6
+     #References = LogK/DGf: Internal calculation; DHf/DHr: 77bar/kna; S°: 77bar/kna; Cp: 77bar/kna; V°: Default value;
+
+CdSO4
+CdSO4 = 1.000Cd+2 + 1.000SO4-2
+     log_k    -0.157     
+     delta_h  -51.980    #kJ/mol        #82wag/eva
+     -analytic -1.6519282E+3  -2.6396402E-1  9.341426E+4  5.9762565E+2  -5.4781603E+6
+     #References = LogK/DGf: Internal calculation; DHf/DHr: 82wag/eva; S°: 82wag/eva; Cp: 74nau/ryz; V°: 94pan;
+
+CdSO4:8/3H2O
+CdSO4:2.67H2O = 1.000Cd+2 + 1.000SO4-2 + 2.670H2O
+     log_k    -1.723     
+     delta_h  -19.126    #kJ/mol        #89cox/wag
+     -analytic -1.6718458E+3  -2.6791743E-1  9.1743077E+4  6.0721101E+2  -5.3522102E+6
+     #References = LogK/DGf: Internal calculation; DHf/DHr: 89cox/wag; S°: 89cox/wag; Cp: 82dek; V°: 95rob/hem;
+
+Celadonite
+K(MgAl)Si4O10(OH)2 + 6.000H+ + 4.000H2O = 1.000Al+3 + 1.000K+ + 1.000Mg+2 + 4.000H4SiO4
+     log_k    10.218     
+     delta_h -114.928    #kJ/mol        #02par/vid
+     -analytic -2.2951597E+3  -3.0749038E-1  1.4288441E+5  8.1489322E+2  -8.7631954E+6
+     #References = LogK/DGf: Internal calculation; DHf/DHr: 02par/vid; S°: 02par/vid; Cp: 98hol/pow; V°: 02par/vid;
+
+Celadonite(Fe)
+KFeAlSi4O10(OH)2 + 6.000H+ + 4.000H2O = 1.000Al+3 + 1.000Fe+2 + 1.000K+ + 4.000H4SiO4
+     log_k     6.448     
+     delta_h  -94.529    #kJ/mol        #02par/vid
+     -analytic -2.263818E+3  -3.0410611E-1  1.4008687E+5  8.0369207E+2  -8.6761644E+6
+     #References = LogK/DGf: Internal calculation; DHf/DHr: 02par/vid; S°: 02par/vid; Cp: 98hol/pow; V°: 02par/vid;
+
+Celestite
+SrSO4 = 1.000SO4-2 + 1.000Sr+2
+     log_k    -6.620     
+     delta_h  -2.451     #kJ/mol        #Internal calculation
+     -analytic -1.6382597E+3  -2.6134201E-1  9.0847992E+4  5.929224E+2  -5.5375878E+6
+     #References = LogK/DGf: 06bla/ign; DHf/DHr: Internal calculation; S°: 06bla/ign; Cp: 06bla/ign; V°: 78hel/del;
+
+Cerussite
+PbCO3 + 1.000H+ = 1.000HCO3- + 1.000Pb+2
+     log_k    -2.963     
+     delta_h  12.709     #kJ/mol        #Internal calculation
+     -analytic -8.8003392E+2  -1.4186278E-1  4.7401035E+4  3.2029657E+2  -2.8596598E+6
+     #References = LogK/DGf: 84tay/lop; DHf/DHr: Internal calculation; S°: 60kel; Cp: 78hel/del; V°: 78hel/del;
+
+Chabazite
+Ca(Al2Si4)O12:6H2O + 8.000H+ = 2.000Al+3 + 1.000Ca+2 + 4.000H4SiO4 + 2.000H2O
+     log_k    11.541     
+     delta_h -200.464    #kJ/mol        #08bla
+     -analytic -2.5875779E+3  -3.5298441E-1  1.6180839E+5  9.1700928E+2  -9.5494778E+6
+     #References = LogK/DGf: Internal calculation; DHf/DHr: 08bla; S°: 09bla; Cp: 10vie; V°: 97coo/alb;
+
+Chalcanthite
+CuSO4:5H2O = 1.000Cu+2 + 1.000SO4-2 + 5.000H2O
+     log_k    -2.681     
+     delta_h   6.384     #kJ/mol        #Internal calculation
+     -analytic -1.757937E+3  -2.5797348E-1  9.5315507E+4  6.3579287E+2  -5.4000291E+6
+     #References = LogK/DGf: 00pui; DHf/DHr: Internal calculation; S°: 00pui; Cp: 95rob/hem; V°: 95rob/hem;
+
+Chalcedony
+SiO2 + 2.000H2O = 1.000H4SiO4
+     log_k    -3.450     
+     delta_h  21.907     #kJ/mol        #78hel/del
+     -analytic -3.5123163E+2  -4.1614757E-2  2.1730112E+4  1.2331201E+2  -1.5842401E+6
+     #References = LogK/DGf: Internal calculation; DHf/DHr: 78hel/del; S°: 78hel/del; Cp: 78hel/del; V°: 78hel/del;
+
+Chalcocite(alpha)
+Cu2S + 1.000H+ = 2.000Cu+ + 1.000HS-
+     log_k   -34.020     
+     delta_h  203.728    #kJ/mol        #Internal calculation
+     -analytic -8.6799465E+2  -1.364481E-1  3.6090718E+4  3.1664576E+2  -2.6589355E+6
+     #References = LogK/DGf: 00pui; DHf/DHr: Internal calculation; S°: 95rob/hem; Cp: 78hel/del; V°: 84pan/stu;
+
+Chalcocyanite
+CuSO4 = 1.000Cu+2 + 1.000SO4-2
+     log_k     2.940     
+     delta_h  -72.762    #kJ/mol        #89cox/wag
+     -analytic -1.6722166E+3  -2.6806438E-1  9.5236736E+4  6.0518365E+2  -5.4965898E+6
+     #References = LogK/DGf: Internal calculation; DHf/DHr: 89cox/wag; S°: 89cox/wag; Cp: 98cha; V°: 95rob/hem;
+
+Chalcopyrite(alpha)
+CuFeS2 + 2.000H+ = 1.000Cu+2 + 1.000Fe+2 + 2.000HS-
+     log_k   -33.986     
+     delta_h  137.477    #kJ/mol        #95rob/hem
+     -analytic -1.924317E+3  -3.081148E-1  9.6811265E+4  6.976372E+2  -6.1130764E+6
+     #References = LogK/DGf: Internal calculation; DHf/DHr: 95rob/hem; S°: 95rob/hem; Cp: 78hel/del,70pan/kin; V°: 95rob/hem;
+
+Chamosite(Daphnite)
+Fe5Al(AlSi3)O10(OH)8 + 16.000H+ = 2.000Al+3 + 5.000Fe+2 + 3.000H4SiO4 + 6.000H2O
+     log_k    47.603     
+     delta_h -497.518    #kJ/mol        #01vid/par
+     -analytic -3.7422355E+3  -5.4789298E-1  2.3185338E+5  1.338448E+3  -1.2120616E+7
+     #References = LogK/DGf: Internal calculation; DHf/DHr: 01vid/par; S°: 01vid/par; Cp: 05vid/par; V°: 05vid/par;
+
+Chlorapatite(Pp)
+Ca5(PO4)3Cl + 6.000H+ = 5.000Ca+2 + 1.000Cl- + 3.000H2PO4-
+     log_k    14.533     
+     #References = LogK/DGf: 84vie/tar,after 72bduf;
+     #References = LogK/DGf: 84vie/tar,after 72bduf; Cp: 68val/kog; V°: 74nau/ryz;
+
+Chlorapatite(Synth)
+Ca5(PO4)3Cl + 6.000H+ = 5.000Ca+2 + 1.000Cl- + 3.000H2PO4-
+     log_k     5.210     
+     delta_h -132.541    #kJ/mol        #Internal calculation
+     -analytic -3.7341077E+3  -6.1239758E-1  2.0792342E+5  1.357092E+3  -1.1868188E+7
+     #References = LogK/DGf: 68val/kog; DHf/DHr: Internal calculation; S°: 71par/wag; Cp: 68val/kog; V°: 74nau/ryz;
+
+Chlorargyrite
+AgCl = 1.000Ag+ + 1.000Cl-
+     log_k    -9.749     
+     delta_h  65.704     #kJ/mol        #89cox/wag
+     -analytic -7.3805154E+2  -1.15886E-1  3.7595198E+4  2.6854595E+2  -2.4658989E+6
+     #References = LogK/DGf: Internal calculation; DHf/DHr: 89cox/wag; S°: 89cox/wag; Cp: 78rob/hem,70pan; V°: 95rob/hem;
+
+Chlorite(Cca-2)
+(Mg2.964Fe1.927Al1.116Ca0.011)(Si2.633Al1.367)O10(OH)8 + 17.468H+ = 2.483Al+3 + 0.011Ca+2 + 1.712Fe+2 + 2.964Mg+2 + 2.633H4SiO4 + 0.215Fe+3 + 7.468H2O
+     log_k    61.339     
+     delta_h -627.242    #kJ/mol        #14bla/gai
+     -analytic -3.9196735E+3  -5.7906678E-1  2.4546019E+5  1.4019542E+3  -1.232598E+7
+     #References = LogK/DGf: Internal calculation; DHf/DHr: 14bla/gai; S°: 14bla/gai; Cp: 09gai/rog; V°: 14bla/gai;
+
+Chloritoid
+FeAl2SiO5(OH)2 + 8.000H+ = 2.000Al+3 + 1.000Fe+2 + 1.000H4SiO4 + 3.000H2O
+     log_k    21.787     
+     delta_h -289.851    #kJ/mol        #87woo/gar
+     -analytic -1.6643862E+3  -2.5448941E-1  1.0438177E+5  5.9428858E+2  -5.2071617E+6
+     #References = LogK/DGf: Internal calculation; DHf/DHr: 87woo/gar; S°: 78hel/del; Cp: 78hel/del; V°: 78hel/del;
+
+Chloromagnesite
+MgCl2 = 2.000Cl- + 1.000Mg+2
+     log_k    22.025     
+     delta_h -159.540    #kJ/mol        #98cha
+     -analytic -1.5873819E+3  -2.5606599E-1  9.4920387E+4  5.761318E+2  -5.1746597E+6
+     #References = LogK/DGf: Internal calculation; DHf/DHr: 98cha; S°: 98cha; Cp: 98cha; V°: 95rob/hem;
+
+Chromite
+FeCr2O4 + 8.000H+ = 2.000Cr+3 + 1.000Fe+2 + 4.000H2O
+     log_k    15.126     
+     delta_h -268.820    #kJ/mol        #95rob/hem
+     -analytic -1.3655056E+3  -2.161256E-1  8.3517093E+4  4.8806529E+2  -3.7987696E+6
+     #References = LogK/DGf: Internal calculation; DHf/DHr: 95rob/hem; S°: 95rob/hem; Cp: 95rob/hem; V°: 95rob/hem;
+
+Chrysotile
+Mg3Si2O5(OH)4 + 6.000H+ = 3.000Mg+2 + 2.000H4SiO4 + 1.000H2O
+     log_k    33.182     
+     delta_h -244.552    #kJ/mol        #04eva
+     -analytic -1.8039877E+3  -2.4743291E-1  1.1552931E+5  6.4375706E+2  -6.1763163E+6
+     #References = LogK/DGf: Internal calculation; DHf/DHr: 04eva; S°: 04eva; Cp: 95rob/hem; V°: 78hel/del;
+
+Cinnabar(alpha)
+HgS + 1.000H+ = 1.000HS- + 1.000Hg+2
+     log_k   -39.005     
+     delta_h  207.256    #kJ/mol        #78hel/del
+     -analytic -9.1508706E+2  -1.4584062E-1  3.8659747E+4  3.3236538E+2  -2.8906305E+6
+     #References = LogK/DGf: Internal calculation; DHf/DHr: 78hel/del; S°: 78hel/del; Cp: 87pan/mah; V°: 78hel/del;
+
+Cinnabar(beta)
+HgS + 1.000H+ = 1.000HS- + 1.000Hg+2
+     log_k   -38.620     
+     #delta_h   0.000     #kJ/mol        
+     -analytic -9.1312565E+2  -1.4554446E-1  3.8723194E+4  3.3154914E+2  -2.8779424E+6
+     #References = LogK/DGf: Internal calculation; Cp: 87pan/mah; V°: Default value;
+
+Claudetite
+As2O3 + 3.000H2O = 2.000H2AsO3- + 2.000H+
+     log_k   -19.930     
+     delta_h  94.727     #kJ/mol        #Internal calculation
+     -analytic -4.9288445E+2  -9.1503089E-2  1.7342083E+4  1.8317982E+2  -9.9527093E+5
+     #References = LogK/DGf: 96pok/gou; DHf/DHr: Internal calculation; S°: 96pok/gou; Cp: 96pok/gou; V°: 96pok/gou;
+
+Clinochlore
+Mg5Al(AlSi3)O10(OH)8 + 16.000H+ = 2.000Al+3 + 5.000Mg+2 + 3.000H4SiO4 + 6.000H2O
+     log_k    61.706     
+     delta_h -593.773    #kJ/mol        #05vid/par
+     -analytic -3.933293E+3  -5.6860144E-1  2.4698841E+5  1.4055516E+3  -1.2607E+7
+     #References = LogK/DGf: Internal calculation; DHf/DHr: 05vid/par; S°: 05vid/par; Cp: 05vid/par; V°: 05vid/par;
+
+Clinoclase
+Cu3AsO4(OH)3 + 5.000H+ = 1.000H2AsO4- + 3.000Cu+2 + 3.000H2O
+     log_k    10.103     
+     #References = LogK/DGf: 01gas/aza;
+     #References = LogK/DGf: 01gas/aza; V°: 00bla/bid;
+
+Clinoptilolite(Ca)
+Ca0.55(Si4.9Al1.1)O12:3.9H2O + 4.400H+ + 3.700H2O = 1.100Al+3 + 0.550Ca+2 + 4.900H4SiO4
+     log_k    -2.085     
+     delta_h  -58.407    #kJ/mol        #09bla
+     -analytic -2.3815518E+3  -3.0085981E-1  1.4942318E+5  8.390927E+2  -9.6254008E+6
+     #References = LogK/DGf: Internal calculation; DHf/DHr: 09bla; S°: 09bla; Cp: 10vie; V°: 97coo/alb;
+
+Clinoptilolite(K)
+K1.1(Si4.9Al1.1)O12:2.7H2O + 4.400H+ + 4.900H2O = 1.100Al+3 + 1.100K+ + 4.900H4SiO4
+     log_k    -1.142     
+     delta_h  -49.035    #kJ/mol        #09bla
+     -analytic -2.3148616E+3  -2.905299E-1  1.4612903E+5  8.1530832E+2  -9.5298429E+6
+     #References = LogK/DGf: Internal calculation; DHf/DHr: 09bla; S°: 09bla; Cp: 10vie; V°: 97coo/alb;
+
+Clinoptilolite(Na)
+Na1.1(Si4.9Al1.1)O12:3.5H2O + 4.400H+ + 4.100H2O = 1.100Al+3 + 1.100Na+ + 4.900H4SiO4
+     log_k    -0.113     
+     delta_h  -50.769    #kJ/mol        #09bla
+     -analytic -2.3846087E+3  -2.9645291E-1  1.4988094E+5  8.401942E+2  -9.6738611E+6
+     #References = LogK/DGf: Internal calculation; DHf/DHr: 09bla; S°: 09bla; Cp: 10vie; V°: 97coo/alb;
+
+Clinozoisite
+Ca2Al3Si3O12(OH) + 13.000H+ = 3.000Al+3 + 2.000Ca+2 + 3.000H4SiO4 + 1.000H2O
+     log_k    41.904     
+     delta_h -473.273    #kJ/mol        #04got
+     -analytic -3.1715578E+3  -4.6903394E-1  2.0085705E+5  1.1313077E+3  -1.0642395E+7
+     #References = LogK/DGf: Internal calculation; DHf/DHr: 04got; S°: 04got; Cp: 04got; V°: 04got;
+
+Co(element)
+Co + 0.500O2 + 2.000H+ = 1.000Co+2 + 1.000H2O
+     log_k    52.733     
+     delta_h -337.363    #kJ/mol        #By convention
+     -analytic -4.2222181E+2  -6.5911962E-2  4.0708492E+4  1.5106804E+2  -1.3990067E+6
+     #References = S°: 87fer, 91din; Cp: 87fer, 91din; V°: 87fer;
+
+Co(FeO2)2(alpha)
+Co(FeO2)2 + 8.000H+ = 1.000Co+2 + 2.000Fe+3 + 4.000H2O
+     log_k     0.775     
+     delta_h -159.200    #kJ/mol        #74nau/ryz
+     -analytic -1.3609059E+3  -2.1592327E-1  7.7662036E+4  4.8820401E+2  -3.7735897E+6
+     #References = LogK/DGf: Internal calculation; DHf/DHr: 74nau/ryz; S°: 74nau/ryz; Cp: 74nau/ryz; V°: 94pan;
+
+Co(OH)2(blue)
+Co(OH)2 + 2.000H+ = 1.000Co+2 + 2.000H2O
+     log_k    13.801     
+     #References = LogK/DGf: 98ply/zha;
+     #References = LogK/DGf: 98ply/zha; V°: 01mer/vie;
+
+Co(OH)2(pink-pc)
+Co(OH)2 + 2.000H+ = 1.000Co+2 + 2.000H2O
+     log_k    13.205     
+     delta_h  -93.560    #kJ/mol        #98ply/zha
+     -analytic -3.6762496E+2  -5.0273126E-2  2.3802884E+4  1.3196506E+2  -9.3826672E+5
+     #References = LogK/DGf: 98ply/zha; DHf/DHr: 98ply/zha; S°: Internal calculation; V°: 01mer/vie;
+
+Co(OH)2(pink-wc)
+Co(OH)2 + 2.000H+ = 1.000Co+2 + 2.000H2O
+     log_k    12.207     
+     delta_h  -88.460    #kJ/mol        #98ply/zha
+     -analytic -3.6773008E+2  -5.0273126E-2  2.3536494E+4  1.3196506E+2  -9.3826672E+5
+     #References = LogK/DGf: 98ply/zha; DHf/DHr: 98ply/zha; S°: Internal calculation; V°: 01mer/vie;
+
+Co2SiO4
+Co2SiO4 + 4.000H+ = 2.000Co+2 + 1.000H4SiO4
+     log_k     7.358     
+     delta_h  -97.061    #kJ/mol        #82wag/eva
+     -analytic -1.038818E+3  -1.4608633E-1  6.3991738E+4  3.6993709E+2  -3.5808584E+6
+     #References = LogK/DGf: Internal calculation; DHf/DHr: 82wag/eva; S°: 82wag/eva; Cp: 61kel/kin; V°: 82pan;
+
+Co3(PO4)2
+Co3(PO4)2 + 4.000H+ = 3.000Co+2 + 2.000H2PO4-
+     log_k     4.360     
+     #References = LogK/DGf: 84vie/tar;
+     #References = LogK/DGf: 84vie/tar; V°: Default value;
+
+CoCl2
+CoCl2 = 2.000Cl- + 1.000Co+2
+     log_k     8.474     
+     delta_h  -79.220    #kJ/mol        #98cha
+     -analytic -1.5576853E+3  -2.5385016E-1  8.897969E+4  5.6601013E+2  -5.0802322E+6
+     #References = LogK/DGf: Internal calculation; DHf/DHr: 98cha; S°: 98cha; Cp: 98cha; V°: 84pan;
+
+CoCl2:6H2O
+CoCl2:6H2O = 2.000Cl- + 1.000Co+2 + 6.000H2O
+     log_k    -2.534     
+     delta_h   8.060     #kJ/mol        #97smi/mar
+     -analytic -1.6775899E+3  -2.4368585E-1  8.9533977E+4  6.0727459E+2  -4.9112606E+6
+     #References = LogK/DGf: 97smi/mar; DHf/DHr: 97smi/mar; S°: Internal calculation; V°: 94pan;
+
+Coesite(alpha)
+SiO2 + 2.000H2O = 1.000H4SiO4
+     log_k    -2.910     
+     delta_h  19.112     #kJ/mol        #78hel/del
+     -analytic -3.527031E+2  -4.1818062E-2  2.195059E+4  1.2386474E+2  -1.5873687E+6
+     #References = LogK/DGf: Internal calculation; DHf/DHr: 78hel/del; S°: 78hel/del; Cp: 78hel/del; V°: 78hel/del;
+
+CoF2
+CoF2 = 1.000Co+2 + 2.000F-
+     log_k    -1.391     
+     delta_h  -56.770    #kJ/mol        #98cha
+     -analytic -1.6903413E+3  -2.7132141E-1  9.4539877E+4  6.1180182E+2  -5.4319926E+6
+     #References = LogK/DGf: Internal calculation; DHf/DHr: 98cha; S°: 98cha; Cp: 98cha; V°: 84pan;
+
+CoHPO4
+CoHPO4 + 1.000H+ = 1.000Co+2 + 1.000H2PO4-
+     log_k     0.490     
+     #References = LogK/DGf: 84vie/tar;
+     #References = LogK/DGf: 84vie/tar; V°: Default value;
+
+Conichalcite
+CaCuAsO4(OH) + 3.000H+ = 1.000H2AsO4- + 1.000Ca+2 + 1.000Cu+2 + 1.000H2O
+     log_k     1.291     
+     #References = LogK/DGf: 01gas/aza;
+     #References = LogK/DGf: 01gas/aza; V°: 00bla/bid;
+
+Connellite
+Cu37Cl8(SO4)2(OH)62:8H2O + 62.000H+ = 8.000Cl- + 37.000Cu+2 + 2.000SO4-2 + 70.000H2O
+     log_k   188.071     
+     delta_h -1554.399   #kJ/mol        #Internal calculation
+     -analytic -2.0100792E+4  -3.0717503E+0  1.1510558E+6  7.2803175E+3  -5.9614214E+7
+     #References = LogK/DGf: 00pui; DHf/DHr: Internal calculation; S°: 00pui; Cp: 00pui; V°: 90rob/cam;
+
+CoO
+CoO + 2.000H+ = 1.000Co+2 + 1.000H2O
+     log_k    13.775     
+     delta_h -105.530    #kJ/mol        #95rob/hem
+     -analytic -3.2438693E+2  -5.0962961E-2  2.2180786E+4  1.1684824E+2  -9.0419208E+5
+     #References = LogK/DGf: Internal calculation; DHf/DHr: 95rob/hem; S°: 95rob/hem; Cp: 95rob/hem; V°: 95rob/hem;
+
+Cooperite
+PtS + 1.000H+ = 1.000Pt+2 + 1.000HS-
+     log_k   -60.932     
+     delta_h  321.919    #kJ/mol        #Internal calculation
+     -analytic -9.6572844E+2  -1.5547775E-1  3.5270208E+4  3.5048023E+2  -3.0565786E+6
+     #References = LogK/DGf: 98sas/sho; DHf/DHr: Internal calculation; S°: 98sas/sho; Cp: 98sas/sho; V°: 98sas/sho;
+
+Copiapite
+Fe5(SO4)6(OH)2:20H2O + 2.000H+ = 4.000Fe+3 + 6.000SO4-2 + 1.000Fe+2 + 22.000H2O
+     log_k   -16.563     
+     delta_h -206.300    #kJ/mol        #02hem/sea
+     -analytic -1.0864336E+4  -1.62485E+0  5.9905788E+5  3.9201601E+3  -3.3531377E+7
+     #References = LogK/DGf: Internal calculation; DHf/DHr: 02hem/sea; S°: 02hem/sea; V°: 90rob/cam;
+
+Coquimbite
+Fe2(SO4)3:9H2O = 2.000Fe+3 + 3.000SO4-2 + 9.000H2O
+     log_k    -8.976     
+     delta_h -110.290    #kJ/mol        #02hem/sea
+     -analytic -5.2353491E+3  -7.8891898E-1  2.8976809E+5  1.8886427E+3  -1.6322713E+7
+     #References = LogK/DGf: Internal calculation; DHf/DHr: 02hem/sea; S°: 02hem/sea; V°: 90rob/cam;
+
+Cordierite
+Mg2Al3(AlSi5)O18 + 16.000H+ + 2.000H2O = 4.000Al+3 + 2.000Mg+2 + 5.000H4SiO4
+     log_k    49.433     
+     delta_h -648.745    #kJ/mol        #95rob/hem
+     -analytic -4.3696636E+3  -6.2958321E-1  2.8022776E+5  1.5507866E+3  -1.5147654E+7
+     #References = LogK/DGf: Internal calculation; DHf/DHr: 95rob/hem; S°: 95rob/hem; Cp: 95rob/hem; V°: 95rob/hem;
+
+Cordierite(hydrated)
+Mg2Al3(AlSi5)O18:H2O + 16.000H+ + 1.000H2O = 4.000Al+3 + 2.000Mg+2 + 5.000H4SiO4
+     log_k    51.683     
+     delta_h -658.326    #kJ/mol        #78hel/del
+     -analytic -4.3487968E+3  -6.2643937E-1  2.794002E+5  1.5435514E+3  -1.5047659E+7
+     #References = LogK/DGf: Internal calculation; DHf/DHr: 78hel/del; S°: 78hel/del; Cp: 78hel/del; V°: 78hel/del;
+
+Corkite
+PbFe3(PO4)(OH)6SO4 + 8.000H+ = 3.000Fe+3 + 1.000H2PO4- + 1.000Pb+2 + 1.000SO4-2 + 6.000H2O
+     log_k    -1.943     
+     #References = LogK/DGf: 84nri;
+     #References = LogK/DGf: 84nri; V°: 63wyc;
+
+Cornetite
+Cu3PO4(OH)3 + 5.000H+ = 3.000Cu+2 + 1.000H2PO4- + 3.000H2O
+     log_k    15.018     
+     #References = LogK/DGf: 84nri;
+     #References = LogK/DGf: 84nri; V°: 63wyc;
+
+Corundum(alpha)
+Al2O3 + 6.000H+ = 2.000Al+3 + 3.000H2O
+     log_k    18.301     
+     delta_h -258.590    #kJ/mol        #89cox/wag
+     -analytic -9.4860009E+2  -1.5787708E-1  6.0832419E+4  3.3914801E+2  -2.601091E+6
+     #References = LogK/DGf: Internal calculation; DHf/DHr: 89cox/wag; S°: 89cox/wag; Cp: 89cox/wag; V°: 95rob/hem;
+
+Corundum(gamma)
+Al2O3 + 6.000H+ = 2.000Al+3 + 3.000H2O
+     log_k    21.522     
+     delta_h -277.390    #kJ/mol        #89cox/wag
+     -analytic -9.4999225E+2  -1.5841591E-1  6.1869865E+4  3.3969343E+2  -2.6059688E+6
+     #References = LogK/DGf: Internal calculation; DHf/DHr: 89cox/wag; S°: 89cox/wag; Cp: 89cox/wag; V°: 78hel/del;
+
+CoS(alpha)
+CoS + 1.000H+ = 1.000Co+2 + 1.000HS-
+     log_k    -7.441     
+     delta_h  11.840     #kJ/mol        #74nau/ryz
+     -analytic -9.8081985E+2  -1.5438024E-1  5.2331559E+4  3.5505659E+2  -3.0826179E+6
+     #References = LogK/DGf: Internal calculation; DHf/DHr: 74nau/ryz; S°: 74nau/ryz; V°: 03dea;
+
+CoS(beta)
+CoS + 1.000H+ = 1.000Co+2 + 1.000HS-
+     log_k   -11.070     
+     #References = LogK/DGf: 61kel/kin;
+     #References = LogK/DGf: 61kel/kin; V°: 03dea;
+
+CoSO4
+CoSO4 = 1.000Co+2 + 1.000SO4-2
+     log_k     3.009     
+     delta_h  -78.680    #kJ/mol        #98cha
+     -analytic -1.665155E+3  -2.6798638E-1  9.5300782E+4  6.0234072E+2  -5.5139462E+6
+     #References = LogK/DGf: Internal calculation; DHf/DHr: 98cha; S°: 98cha; Cp: 98cha; V°: 94pan;
+
+Cotunnite
+PbCl2 = 2.000Cl- + 1.000Pb+2
+     log_k    -4.807     
+     delta_h  26.160     #kJ/mol        #98cha
+     -analytic -1.5285737E+3  -2.4847531E-1  8.2798391E+4  5.56649E+2  -5.0890471E+6
+     #References = LogK/DGf: Internal calculation; DHf/DHr: 98cha; S°: 98cha; Cp: 98cha; V°: 84pan;
+
+Covellite
+CuS + 1.000H+ = 1.000Cu+2 + 1.000HS-
+     log_k   -22.060     
+     delta_h  96.859     #kJ/mol        #Internal calculation
+     -analytic -9.6590567E+2  -1.5396697E-1  4.7082597E+4  3.5005256E+2  -3.0532321E+6
+     #References = LogK/DGf: 00pui; DHf/DHr: Internal calculation; S°: 95rob/hem; Cp: 84pan/stu; V°: 84pan/stu;
+
+Cr(element)
+Cr + 0.500O2 + 2.000H+ = 1.000Cr+2 + 1.000H2O
+     log_k    70.927     
+     delta_h -437.463    #kJ/mol        #By convention
+     -analytic -4.1918772E+2  -6.5280642E-2  4.5814893E+4  1.5015581E+2  -1.3900134E+6
+     #References = S°: 98cha; Cp: 98cha; V°: 95rob/hem;
+
+Cr(OH)2(s)
+Cr(OH)2 + 2.000H+ = 1.000Cr+2 + 2.000H2O
+     log_k    11.002     
+     delta_h  -75.446    #kJ/mol        #Internal calculation
+     -analytic -3.8162222E+2  -5.2499966E-2  2.3647804E+4  1.3740262E+2  -9.8065626E+5
+     #References = LogK/DGf: 41hum/sto; DHf/DHr: Internal calculation; S°: 74nau/ryz; V°: Default value;
+
+Cr(OH)3(s)
+Cr(OH)3 + 3.000H+ = 1.000Cr+3 + 3.000H2O
+     log_k     9.353     
+     delta_h -115.301    #kJ/mol        #Internal calculation
+     -analytic -5.4711646E+2  -7.9193855E-2  3.333245E+4  1.9538296E+2  -1.3492986E+6
+     #References = LogK/DGf: 87rai/sas; DHf/DHr: Internal calculation; S°: 74nau/ryz; V°: Default value;
+
+Cr2(SO4)3(s)
+Cr2(SO4)3 = 2.000Cr+3 + 3.000SO4-2
+     log_k     4.379     
+     delta_h -277.720    #kJ/mol        #91kna/kub
+     -analytic -4.9834942E+3  -8.0843973E-1  2.858872E+5  1.8002483E+3  -1.6405967E+7
+     #References = LogK/DGf: Internal calculation; DHf/DHr: 91kna/kub; S°: 91kna/kub; Cp: 91kna/kub; V°: 94pan;
+
+Cr2S3(s)
+Cr2S3 + 1.000H+ + 0.750H2O = 2.000Cr+2 + 2.500HS- + 0.250S2O3-2
+     log_k   -16.704     
+     delta_h  29.851     #kJ/mol        #84pan/stu
+     -analytic -2.5536734E+3  -4.1073391E-1  1.3750673E+5  9.2606397E+2  -8.2897942E+6
+     #References = LogK/DGf: Internal calculation; DHf/DHr: 84pan/stu; S°: 84pan/stu; Cp: 91kna/kub; V°: 87pan/mah;
+
+Crandallite
+CaAl3(PO4)2(OH)5:H2O + 9.000H+ = 3.000Al+3 + 1.000Ca+2 + 2.000H2PO4- + 6.000H2O
+     log_k    21.051     
+     #References = LogK/DGf: 79vie/tar;
+     #References = LogK/DGf: 79vie/tar; V°: 63wyc;
+
+CrCl2(s)
+CrCl2 = 2.000Cl- + 1.000Cr+2
+     log_k    12.744     
+     delta_h -103.560    #kJ/mol        #98bal/nor
+     -analytic -1.5567584E+3  -2.5305905E-1  9.0178871E+4  5.6558148E+2  -5.0672435E+6
+     #References = LogK/DGf: Internal calculation; DHf/DHr: 98bal/nor; S°: 98bal/nor; Cp: 91kna/kub; V°: 84pan;
+
+CrCl3(s)
+CrCl3 + 0.500H2O = 2.500Cl- + 1.000Cr+2 + 0.500ClO- + 1.000H+
+     log_k   -15.227     
+     delta_h  58.083     #kJ/mol        #98bal/nor
+     -analytic -2.1812433E+3  -3.5513694E-1  1.1640242E+5  7.9307607E+2  -7.1942121E+6
+     #References = LogK/DGf: Internal calculation; DHf/DHr: 98bal/nor; S°: 98bal/nor; Cp: 91kna/kub; V°: 84pan;
+
+Cristobalite(alpha)
+SiO2 + 2.000H2O = 1.000H4SiO4
+     log_k    -3.158     
+     delta_h  18.829     #kJ/mol        #04fab/sax
+     -analytic -3.544017E+2  -4.1702635E-2  2.2114271E+4  1.2427357E+2  -1.6001472E+6
+     #References = LogK/DGf: Internal calculation; DHf/DHr: 04fab/sax; S°: 04fab/sax; Cp: 04fab/sax; V°: 04fab/sax;
+
+Cristobalite(beta)
+SiO2 + 2.000H2O = 1.000H4SiO4
+     log_k    -3.096     
+     #delta_h   0.000     #kJ/mol        
+     -analytic -3.6088361E+2  -4.1957223E-2  2.2873339E+4  1.2628239E+2  -1.6799304E+6
+     #References = LogK/DGf: Internal calculation; Cp: 04fab/sax; V°: 04fab/sax;
+
+CrO2(s)
+CrO2 + 3.000H+ = 1.000Cr+3 + 0.250O2 + 1.500H2O
+     log_k     0.443     
+     delta_h  -74.378    #kJ/mol        #04chi
+     -analytic -4.2881145E+2  -7.0876056E-2  2.4921682E+4  1.5330843E+2  -1.1158625E+6
+     #References = LogK/DGf: Internal calculation; DHf/DHr: 04chi; S°: 04chi; Cp: 93bar; V°: 92wol;
+
+CrO3(s)
+CrO3 + 1.000H2O = 1.000CrO4-2 + 2.000H+
+     log_k    -3.019     
+     delta_h  -10.070    #kJ/mol        #98bal/nor
+     -analytic -1.2674558E+3  -2.0965617E-1  7.0660776E+4  4.6023827E+2  -4.3451972E+6
+     #References = LogK/DGf: Internal calculation; DHf/DHr: 98bal/nor; S°: 98bal/nor; Cp: 91kna/kub; V°: 92wol;
+
+Crocoite
+PbCrO4 = 1.000CrO4-2 + 1.000Pb+2
+     log_k   -12.550     
+     delta_h  48.940     #kJ/mol        #76del/hep
+     -analytic -1.5708609E+3  -2.5330557E-1  8.4654283E+4  5.6987411E+2  -5.35265E+6
+     #References = LogK/DGf: 42kol/per; DHf/DHr: 76del/hep; S°: Internal calculation; Cp: 74nau/ryz; V°: 00lyd;
+
+Cronstedtite(Th)
+Fe3SiAlO5(OH)4 + 10.000H+ = 1.000Al+3 + 2.000Fe+2 + 1.000H4SiO4 + 1.000Fe+3 + 5.000H2O
+     log_k    96.643     
+     delta_h -738.731    #kJ/mol        #15bla/vie
+     -analytic -2.0074006E+3  -2.9853864E-1  1.4641628E+5  7.1605734E+2  -6.2107203E+6
+     #References = LogK/DGf: Internal calculation; DHf/DHr: 15bla/vie; S°: 15bla/vie; Cp: 15bla/vie; V°: 15bla/vie;
+
+CrPO4(green)
+CrPO4 + 2.000H+ = 1.000Cr+3 + 1.000H2PO4-
+     log_k    -5.326     
+     #References = LogK/DGf: 51zha;
+     #References = LogK/DGf: 51zha; V°: Default value;
+
+CrPO4(purple)
+CrPO4 + 2.000H+ = 1.000Cr+3 + 1.000H2PO4-
+     log_k     0.298     
+     #References = LogK/DGf: 51zha;
+     #References = LogK/DGf: 51zha; V°: Default value;
+
+CrS(s)
+CrS + 1.000H+ = 1.000Cr+2 + 1.000HS-
+     log_k     1.675     
+     delta_h  -38.860    #kJ/mol        #84pan/stu
+     -analytic -9.6517921E+2  -1.5487857E-1  5.4210441E+4  3.4989438E+2  -3.0741518E+6
+     #References = LogK/DGf: Internal calculation; DHf/DHr: 84pan/stu; S°: 84pan/stu; Cp: 91kna/kub; V°: 87pan/mah;
+
+Cu(element)
+Cu + 0.500O2 + 2.000H+ = 1.000Cu+2 + 1.000H2O
+     log_k    31.601     
+     delta_h -214.586    #kJ/mol        #By convention
+     -analytic -4.2540758E+2  -6.5327607E-2  3.438206E+4  1.5224054E+2  -1.3815072E+6
+     #References = S°: 89cox/wag; Cp: 89cox/wag; V°: 95rob/hem;
+
+Cu(OH)2
+Cu(OH)2 + 2.000H+ = 1.000Cu+2 + 2.000H2O
+     log_k     8.672     
+     delta_h  -62.658    #kJ/mol        #Internal calculation
+     -analytic -3.3666279E+2  -4.9930343E-2  2.0701537E+4  1.216584E+2  -9.1093669E+5
+     #References = LogK/DGf: 07pow/bro; DHf/DHr: Internal calculation; S°: 98cha; Cp: 98cha; V°: 84pan/stu;
+
+Cu2SO4
+Cu2SO4 = 2.000Cu+ + 1.000SO4-2
+     log_k    -1.387     
+     delta_h  -16.749    #kJ/mol        #00pui
+     -analytic -1.568224E+3  -2.4863101E-1  8.6685802E+4  5.6885969E+2  -5.1011532E+6
+     #References = LogK/DGf: Internal calculation; DHf/DHr: 00pui; S°: 00pui; Cp: 84pan/stu; V°: 84pan/stu;
+
+Cu2SO5
+Cu2SO5 + 2.000H+ = 2.000Cu+2 + 1.000SO4-2 + 1.000H2O
+     log_k    10.304     
+     delta_h -137.222    #kJ/mol        #00pui
+     -analytic -1.9974029E+3  -3.1787668E-1  1.1581856E+5  7.220889E+2  -6.4658431E+6
+     #References = LogK/DGf: Internal calculation; DHf/DHr: 00pui; S°: 00pui; Cp: 98cha; V°: 98cha;
+
+Cu3(PO4)2
+Cu3(PO4)2 + 4.000H+ = 3.000Cu+2 + 2.000H2PO4-
+     log_k     2.210     
+     delta_h -154.596    #kJ/mol        #Internal calculation
+     -analytic -2.2061797E+3  -3.5165658E-1  1.256368E+5  7.9556988E+2  -6.8214649E+6
+     #References = LogK/DGf: 84vie/tar; DHf/DHr: Internal calculation; S°: 00pui; Cp: 00pui; V°: Default value;
+
+Cu3(PO4)2:3H2O
+Cu3(PO4)2:3H2O + 4.000H+ = 3.000Cu+2 + 2.000H2PO4- + 3.000H2O
+     log_k     3.983     
+     delta_h -142.084    #kJ/mol        #Internal calculation
+     -analytic -2.23932E+3  -3.5189206E-1  1.266151E+5  8.0837746E+2  -6.8205072E+6
+     #References = LogK/DGf: 84vie/tar; DHf/DHr: Internal calculation; S°: 00pui; Cp: 00pui; V°: Default value;
+
+Cu4(NO3)2(OH)6
+Cu4(NO3)2(OH)6 + 6.000H+ = 4.000Cu+2 + 2.000NO3- + 6.000H2O
+     log_k    14.506     
+     delta_h -104.797    #kJ/mol        #Internal calculation
+     -analytic -2.5319236E+3  -3.9091715E-1  1.4171661E+5  9.1929025E+2  -7.7392407E+6
+     #References = LogK/DGf: 00pui; DHf/DHr: Internal calculation; S°: 00pui; Cp: 00pui; V°: Default value;
+
+CuCO3
+CuCO3 + 1.000H+ = 1.000HCO3- + 1.000Cu+2
+     log_k    -1.120     
+     delta_h  -19.417    #kJ/mol        #Internal calculation
+     -analytic -9.2672644E+2  -1.4906832E-1  5.0839146E+4  3.363369E+2  -2.9075173E+6
+     #References = LogK/DGf: 00pui; DHf/DHr: Internal calculation; S°: 00pui; Cp: 00pui; V°: Default value;
+
+CuF
+CuF = 1.000Cu+ + 1.000F-
+     log_k    -4.712     
+     delta_h  15.552     #kJ/mol        #84pan/stu
+     -analytic -7.9465013E+2  -1.2605589E-1  4.2204908E+4  2.8862734E+2  -2.508921E+6
+     #References = LogK/DGf: Internal calculation; DHf/DHr: 84pan/stu; S°: 84pan/stu; Cp: 84pan/stu; V°: 09hon;
+
+CuF2
+CuF2 = 1.000Cu+2 + 2.000F-
+     log_k     1.114     
+     delta_h  -66.622    #kJ/mol        #84pan/stu
+     -analytic -1.6993335E+3  -2.7172344E-1  9.5414751E+4  6.1527418E+2  -5.4239539E+6
+     #References = LogK/DGf: Internal calculation; DHf/DHr: 84pan/stu; S°: 84pan/stu; Cp: 84pan/stu; V°: 84pan/stu;
+
+CuF2:2H2O
+CuF2:2H2O = 1.000Cu+2 + 2.000F- + 2.000H2O
+     log_k    -4.548     
+     delta_h  -15.030    #kJ/mol        #Internal calculation
+     -analytic -1.6994665E+3  -2.6788903E-1  9.2886119E+4  6.158373E+2  -5.3870415E+6
+     #References = LogK/DGf: 00pui; DHf/DHr: Internal calculation; S°: 00pui; Cp: 00pui; V°: 07gre/per;
+
+Cummingtonite
+Mg7Si8O22(OH)2 + 14.000H+ + 8.000H2O = 7.000Mg+2 + 8.000H4SiO4
+     log_k    76.152     
+     delta_h -596.457    #kJ/mol        #98hol/pow
+     -analytic -5.2421442E+3  -6.9998733E-1  3.3979766E+5  1.8611863E+3  -1.9385351E+7
+     #References = LogK/DGf: Internal calculation; DHf/DHr: 98hol/pow; S°: 78hel/del; Cp: 78hel/del; V°: 78hel/del;
+
+Cuprite
+Cu2O + 2.000H+ = 2.000Cu+ + 1.000H2O
+     log_k    -1.470     
+     delta_h  25.915     #kJ/mol        #95rob/hem
+     -analytic -2.0387364E+2  -2.8150991E-2  8.6475258E+3  7.5329242E+1  -4.0932625E+5
+     #References = LogK/DGf: Internal calculation; DHf/DHr: 95rob/hem; S°: 95rob/hem; Cp: 98cha; V°: 78hel/del;
+
+Dawsonite
+NaAlCO3(OH)2 + 3.000H+ = 1.000Al+3 + 1.000HCO3- + 1.000Na+ + 2.000H2O
+     log_k     4.327     
+     delta_h  -76.330    #kJ/mol        #76fer/stu
+     -analytic -1.21599E+3  -1.9110794E-1  6.8919359E+4  4.3970018E+2  -3.7220307E+6
+     #References = LogK/DGf: Internal calculation; DHf/DHr: 76fer/stu; S°: 76fer/stu; Cp: 76fer/stu; V°: 95rob/hem;
+
+Diaspore
+AlO(OH) + 3.000H+ = 1.000Al+3 + 2.000H2O
+     log_k     6.866     
+     delta_h -108.760    #kJ/mol        #95rob/hem
+     -analytic -4.8201662E+2  -7.7930965E-2  2.9964822E+4  1.7237439E+2  -1.3257386E+6
+     #References = LogK/DGf: Internal calculation; DHf/DHr: 95rob/hem; S°: 95rob/hem; Cp: 95rob/hem; V°: 78hel/del;
+
+Dickite
+Al2Si2O5(OH)4 + 6.000H+ = 2.000Al+3 + 2.000H4SiO4 + 1.000H2O
+     log_k     9.397     
+     delta_h -180.552    #kJ/mol        #06bla/pia
+     -analytic -1.6638485E+3  -2.4070345E-1  1.0291406E+5  5.916831E+2  -5.7109981E+6
+     #References = LogK/DGf: Internal calculation; DHf/DHr: 06bla/pia; S°: 06bla/pia; Cp: 06bla/pia; V°: 78hel/del,78rob/hem;
+
+Diopside
+CaMg(SiO3)2 + 4.000H+ + 2.000H2O = 1.000Ca+2 + 1.000Mg+2 + 2.000H4SiO4
+     log_k    21.743     
+     delta_h -153.574    #kJ/mol        #Internal calculation
+     -analytic -1.332806E+3  -1.8198553E-1  8.603858E+4  4.749095E+2  -4.8802351E+6
+     #References = LogK/DGf: 78hel/del,92ajoh; DHf/DHr: Internal calculation; S°: 78hel/del,92ajoh; Cp: 78hel/del,92ajoh; V°: 78hel/del,92ajoh;
+
+Djurleite
+Cu1.934S + 1.000H+ = 1.868Cu+ + 0.066Cu+2 + 1.000HS-
+     log_k   -33.330     
+     delta_h  196.825    #kJ/mol        #Internal calculation
+     -analytic -8.6915401E+2  -1.3576764E-1  3.6697803E+4  3.1661699E+2  -2.6872489E+6
+     #References = LogK/DGf: 00pui; DHf/DHr: Internal calculation; S°: 95rob/hem; Cp: 00pui; V°: 95rob/hem;
+
+Dolomite
+CaMg(CO3)2 + 2.000H+ = 2.000HCO3- + 1.000Ca+2 + 1.000Mg+2
+     log_k     3.533     
+     delta_h  -65.360    #kJ/mol        #95rob/hem
+     -analytic -1.7923552E+3  -2.8963391E-1  9.9594038E+4  6.511419E+2  -5.6008136E+6
+     #References = LogK/DGf: Internal calculation; DHf/DHr: 95rob/hem; S°: 95rob/hem; Cp: 95rob/hem; V°: 78hel/del,92ajoh;
+
+Dolomite(disordered)
+CaMg(CO3)2 + 2.000H+ = 2.000HCO3- + 1.000Ca+2 + 1.000Mg+2
+     log_k     4.299     
+     delta_h  -73.162    #kJ/mol        #78hel/del,92ajoh
+     -analytic -1.7814432E+3  -2.8852695E-1  9.9263747E+4  6.4714027E+2  -5.5533944E+6
+     #References = LogK/DGf: Internal calculation; DHf/DHr: 78hel/del,92ajoh; S°: 78hel/del,92ajoh; Cp: 78hel/del,92ajoh; V°: 78hel/del,92ajoh;
+
+Dolomite(ordered)
+CaMg(CO3)2 + 2.000H+ = 2.000HCO3- + 1.000Ca+2 + 1.000Mg+2
+     log_k     2.754     
+     delta_h  -60.916    #kJ/mol        #78hel/del,92ajoh
+     -analytic -1.792373E+3  -2.8963681E-1  9.9362832E+4  6.5114844E+2  -5.6008636E+6
+     #References = LogK/DGf: Internal calculation; DHf/DHr: 78hel/del,92ajoh; S°: 78hel/del,92ajoh; Cp: 95rob/hem; V°: 78hel/del,92ajoh;
+
+Doralcharite
+TlFe3(SO4)2(OH)6 + 6.000H+ = 3.000Fe+3 + 2.000SO4-2 + 1.000Tl+ + 6.000H2O
+     log_k    -2.221     
+     delta_h -230.910    #kJ/mol        #09xio
+     -analytic -4.2350425E+3  -6.7654413E-1  2.4158966E+5  1.5269473E+3  -1.3697943E+7
+     #References = LogK/DGf: Internal calculation; DHf/DHr: 09xio; S°: 09xio; Cp: 84pan/stu; V°: 84pan/stu;
+
+Duftite
+PbCuAsO4(OH) + 3.000H+ = 1.000H2AsO4- + 1.000Cu+2 + 1.000Pb+2 + 1.000H2O
+     log_k    -1.974     
+     #References = LogK/DGf: 01gas/aza;
+     #References = LogK/DGf: 01gas/aza; V°: 00bla/bid;
+
+Eastonite
+KMg2Al3Si2O10(OH)2 + 14.000H+ = 3.000Al+3 + 1.000K+ + 2.000Mg+2 + 2.000H4SiO4 + 4.000H2O
+     log_k    46.313     
+     delta_h -513.442    #kJ/mol        #98hol/pow
+     -analytic -3.0257344E+3  -4.5185951E-1  1.9137182E+5  1.0805094E+3  -9.6667032E+6
+     #References = LogK/DGf: Internal calculation; DHf/DHr: 98hol/pow; S°: 98hol/pow; Cp: 98hol/pow; V°: 98hol/pow;
+
+Edenite(alpha)
+Na(Ca2Mg5)(AlSi7)O22(OH)2 + 18.000H+ + 4.000H2O = 1.000Al+3 + 2.000Ca+2 + 5.000Mg+2 + 1.000Na+ + 7.000H4SiO4
+     log_k    81.946     
+     delta_h -679.296    #kJ/mol        #97got
+     -analytic -5.4623009E+3  -7.5241996E-1  3.5051336E+5  1.9444511E+3  -1.942E+7
+     #References = LogK/DGf: Internal calculation; DHf/DHr: 97got; S°: 78hel/del; Cp: 78hel/del; V°: 78hel/del;
+
+Enstatite(alpha)
+MgSiO3 + 2.000H+ + 1.000H2O = 1.000Mg+2 + 1.000H4SiO4
+     log_k    11.844     
+     delta_h  -93.265    #kJ/mol        #78hel/del
+     -analytic -7.0139177E+2  -9.4618096E-2  4.5846726E+4  2.4912172E+2  -2.5565294E+6
+     #References = LogK/DGf: Internal calculation; DHf/DHr: 78hel/del; S°: 78hel/del; Cp: 78hel/del; V°: 78hel/del;
+
+Epidote
+Ca2FeAl2Si3O12(OH) + 13.000H+ = 2.000Al+3 + 2.000Ca+2 + 1.000Fe+3 + 3.000H4SiO4 + 1.000H2O
+     log_k    32.230     
+     delta_h -411.613    #kJ/mol        #04got
+     -analytic -3.1567388E+3  -4.6487997E-1  1.9676775E+5  1.1260692E+3  -1.0558252E+7
+     #References = LogK/DGf: Internal calculation; DHf/DHr: 04got; S°: 04got; Cp: 04got; V°: 04got;
+
+Epsomite
+MgSO4:7H2O = 1.000Mg+2 + 1.000SO4-2 + 7.000H2O
+     log_k    -1.873     
+     delta_h  10.991     #kJ/mol        #Internal calculation
+     -analytic -1.6988081E+3  -2.5721818E-1  9.2712801E+4  6.1577249E+2  -5.4246599E+6
+     #References = LogK/DGf: 84har/mol; DHf/DHr: Internal calculation; S°: 74nau/ryz; Cp: 74nau/ryz; V°: 95rob/hem;
+
+Erdite
+NaFeS2:2H2O + 0.875H+ = 1.000Fe+2 + 1.000Na+ + 1.875HS- + 0.125SO4-2 + 1.500H2O
+     log_k    -5.500     
+     delta_h  27.385     #kJ/mol        #14las/pia
+     -analytic -1.8074895E+3  -2.8349252E-1  9.7609895E+4  6.5664586E+2  -5.8402468E+6
+     #References = LogK/DGf: Internal calculation; DHf/DHr: 14las/pia; S°: 14las/pia; Cp: 14las/pia; V°: 14las/pia;
+
+Eskolaite
+Cr2O3 + 6.000H+ = 2.000Cr+3 + 3.000H2O
+     log_k     7.756     
+     delta_h -197.990    #kJ/mol        #04chi
+     -analytic -9.8817895E+2  -1.5834184E-1  6.0401277E+4  3.5225212E+2  -2.7616883E+6
+     #References = LogK/DGf: Internal calculation; DHf/DHr: 04chi; S°: 04chi; Cp: 98cha; V°: 82pan;
+
+Ettringite
+Ca6Al2(SO4)3(OH)12:26H2O + 12.000H+ = 2.000Al+3 + 6.000Ca+2 + 3.000SO4-2 + 38.000H2O
+     log_k    57.009     
+     delta_h -379.834    #kJ/mol        #63ber/new
+     -analytic -6.6745712E+3  -1.0474291E+0  3.7870629E+5  2.4266186E+3  -2.0518895E+7
+     #References = LogK/DGf: 10bbla/bou; DHf/DHr: 63ber/new; S°: Internal calculation; Cp: 79ede/sat; V°: 70moo/tay;
+
+Ettringite(Cr)
+Ca6Al2(OH)12(CrO4)3:26H2O + 12.000H+ = 2.000Al+3 + 6.000Ca+2 + 3.000CrO4-2 + 38.000H2O
+     log_k    60.279     
+     delta_h -503.048    #kJ/mol        #00per/pal
+     -analytic -6.462794E+3  -1.0029528E+0  3.7372626E+5  2.3408513E+3  -1.9882337E+7
+     #References = LogK/DGf: 00per/pal; DHf/DHr: 00per/pal; S°: Internal calculation; Cp: 00per/pal; V°: 70moo/tay;
+
+Ettringite(Fe)
+Ca6Fe2(SO4)3(OH)12:26H2O + 12.000H+ = 6.000Ca+2 + 2.000Fe+3 + 3.000SO4-2 + 38.000H2O
+     log_k    54.589     
+     delta_h -344.348    #kJ/mol        #Internal calculation
+     -analytic -6.6148727E+3  -1.0245412E+0  3.7573238E+5  2.4027407E+3  -2.0508554E+7
+     #References = LogK/DGf: 10bbla/bou; DHf/DHr: Internal calculation; S°: 10bbla/bou; Cp: 10bbla/bou; V°: 98gla/tyr;
+
+Farringtonite
+Mg3(PO4)2 + 4.000H+ = 3.000Mg+2 + 2.000H2PO4-
+     log_k    15.820     
+     delta_h -214.093    #kJ/mol        #Internal calculation
+     -analytic -2.1864544E+3  -3.5145069E-1  1.2767723E+5  7.9006079E+2  -6.7671011E+6
+     #References = LogK/DGf: 68rac/sop; DHf/DHr: Internal calculation; S°: 74nau/ryz; Cp: 63oet/mdo; V°: 84nri;
+
+Faustite
+ZnAl6(PO4)4(OH)8:4H2O + 16.000H+ = 6.000Al+3 + 4.000H2PO4- + 1.000Zn+2 + 12.000H2O
+     log_k    19.627     
+     #References = LogK/DGf: 84nri;
+     #References = LogK/DGf: 84nri; V°: 63wyc;
+
+Fayalite
+Fe2SiO4 + 4.000H+ = 2.000Fe+2 + 1.000H4SiO4
+     log_k    19.030     
+     delta_h -157.157    #kJ/mol        #Internal calculation
+     -analytic -1.0258478E+3  -1.4618015E-1  6.6129821E+4  3.6618221E+2  -3.5053712E+6
+     #References = LogK/DGf: 78hel/del; DHf/DHr: Internal calculation; S°: 78hel/del; Cp: 78hel/del; V°: 78hel/del;
+
+Fe(element)
+Fe + 0.500O2 + 2.000H+ = 1.000Fe+2 + 1.000H2O
+     log_k    58.856     
+     delta_h -369.763    #kJ/mol        #By convention
+     -analytic -4.2248325E+2  -6.5961519E-2  4.2457852E+4  1.5130357E+2  -1.4036127E+6
+     #References = S°: 95par/kho; Cp: 98cha; V°: 04fab/sax;
+
+Fe(OH)2
+Fe(OH)2 + 2.000H+ = 1.000Fe+2 + 2.000H2O
+     log_k    12.852     
+     delta_h  -88.121    #kJ/mol        #Internal calculation
+     -analytic -3.3299984E+2  -5.0831539E-2  2.190257E+4  1.2042336E+2  -9.2751796E+5
+     #References = LogK/DGf: 53leu/kho; DHf/DHr: Internal calculation; S°: 04chi; Cp: 98cha; V°: 01mer/vie;
+
+Fe10S11
+Fe10S11 + 9.000H+ + 0.750H2O = 10.000Fe+2 + 10.500HS- + 0.250S2O3-2
+     log_k   -59.393     
+     delta_h  28.630     #kJ/mol        #05wal/pel
+     -analytic -1.0231691E+4  -1.6418452E+0  5.5394991E+5  3.7077556E+3  -3.2956546E+7
+     #References = LogK/DGf: Internal calculation; DHf/DHr: 05wal/pel; S°: 05wal/pel; Cp: 05wal/pel; V°: 08bla;
+
+Fe11S12
+Fe11S12 + 10.000H+ + 0.750H2O = 11.000Fe+2 + 11.500HS- + 0.250S2O3-2
+     log_k   -64.318     
+     delta_h  21.930     #kJ/mol        #05wal/pel
+     -analytic -1.1193273E+4  -1.7956615E+0  6.0638077E+5  4.0558402E+3  -3.6036712E+7
+     #References = LogK/DGf: Internal calculation; DHf/DHr: 05wal/pel; S°: 05wal/pel; Cp: 05wal/pel; V°: 08bla;
+
+Fe2(SO4)3
+Fe2(SO4)3 = 2.000Fe+3 + 3.000SO4-2
+     log_k     0.038     
+     delta_h -240.820    #kJ/mol        #05maj/nav
+     -analytic -5.0254612E+3  -8.1192986E-1  2.8639592E+5  1.8156889E+3  -1.6516778E+7
+     #References = LogK/DGf: Internal calculation; DHf/DHr: 05maj/nav; S°: 05maj/nav; Cp: 02hem/sea; V°: 95rob/hem;
+
+Fe7.016S8
+Fe7.016S8 + 6.032H+ + 0.738H2O = 7.016Fe+2 + 7.508HS- + 0.246S2O3-2
+     log_k   -47.307     
+     delta_h  52.039     #kJ/mol        #05wal/pel
+     -analytic -7.4346812E+3  -1.2000209E+0  3.9979108E+5  2.6965143E+3  -2.3831792E+7
+     #References = LogK/DGf: Internal calculation; DHf/DHr: 05wal/pel; S°: 05wal/pel; Cp: 05wal/pel; V°: 08bla;
+
+Fe9S10
+Fe9S10 + 8.000H+ + 0.750H2O = 9.000Fe+2 + 9.500HS- + 0.250S2O3-2
+     log_k   -55.460     
+     delta_h  37.210     #kJ/mol        #05wal/pel
+     -analytic -9.2707725E+3  -1.4880288E+0  5.0142086E+5  3.359671E+3  -2.9876381E+7
+     #References = LogK/DGf: Internal calculation; DHf/DHr: 05wal/pel; S°: 05wal/pel; Cp: 05wal/pel; V°: 08bla;
+
+FeCl2
+FeCl2 = 2.000Cl- + 1.000Fe+2
+     log_k     8.981     
+     delta_h  -83.000    #kJ/mol        #95par/kho
+     -analytic -1.5585061E+3  -2.5365884E-1  8.9252888E+4  5.661784E+2  -5.085739E+6
+     #References = LogK/DGf: Internal calculation; DHf/DHr: 95par/kho; S°: 95par/kho; Cp: 98cha; V°: 95rob/hem;
+
+FeCl2:2H2O
+FeCl2:2H2O = 2.000Cl- + 1.000Fe+2 + 2.000H2O
+     log_k     4.361     
+     delta_h  -44.808    #kJ/mol        #08bla
+     -analytic -1.6107676E+3  -2.4925728E-1  8.9551087E+4  5.8420437E+2  -5.0213153E+6
+     #References = LogK/DGf: 08bla; DHf/DHr: 08bla; S°: Internal calculation; V°: 63wyc;
+
+FeCl2:4H2O
+FeCl2:4H2O = 2.000Cl- + 1.000Fe+2 + 4.000H2O
+     log_k     3.034     
+     delta_h  -24.776    #kJ/mol        #08bla
+     -analytic -1.7163246E+3  -2.582723E-1  9.3684709E+4  6.2250208E+2  -5.1734509E+6
+     #References = LogK/DGf: 04chr; DHf/DHr: 08bla; S°: Internal calculation; V°: Default value;
+
+FeCl2:H2O
+FeCl2:H2O = 2.000Cl- + 1.000Fe+2 + 1.000H2O
+     log_k     6.114     
+     delta_h  -63.904    #kJ/mol        #08bla
+     -analytic -1.6403139E+3  -2.5803682E-1  9.219673E+4  5.9502136E+2  -5.1744086E+6
+     #References = LogK/DGf: 08bla; DHf/DHr: 08bla; S°: Internal calculation; V°: Default value;
+
+FeCl3
+FeCl3 + 0.500H2O = 2.500Cl- + 1.000Fe+2 + 0.500ClO- + 1.000H+
+     log_k    -2.348     
+     delta_h  -22.957    #kJ/mol        #95par/kho
+     -analytic -2.1900087E+3  -3.5702059E-1  1.2100306E+5  7.9592707E+2  -7.2189736E+6
+     #References = LogK/DGf: Internal calculation; DHf/DHr: 95par/kho; S°: 95par/kho; Cp: 98cha; V°: 95rob/hem;
+
+FeCl3:6H2O
+FeCl3:6H2O = 3.000Cl- + 1.000Fe+3 + 6.000H2O
+     log_k    11.376     
+     delta_h  -54.500    #kJ/mol        #08bla
+     -analytic -2.4628446E+3  -3.7358238E-1  1.3547843E+5  8.9509667E+2  -7.436022E+6
+     #References = LogK/DGf: 95par/kho; DHf/DHr: 08bla; S°: Internal calculation; V°: 63wyc;
+
+FeO
+FeO + 2.000H+ = 1.000Fe+2 + 1.000H2O
+     log_k    13.359     
+     delta_h -103.790    #kJ/mol        #98cha
+     -analytic -3.3327288E+2  -5.1539534E-2  2.2778307E+4  1.1977513E+2  -9.5795774E+5
+     #References = LogK/DGf: Internal calculation; DHf/DHr: 98cha; S°: 98cha; Cp: 98cha; V°: 95rob/hem;
+
+Ferricopiapite
+Fe5(SO4)6O(OH):20H2O + 3.000H+ = 5.000Fe+3 + 6.000SO4-2 + 22.000H2O
+     log_k   -20.491     
+     delta_h -222.300    #kJ/mol        #02hem/sea
+     -analytic -1.1028378E+4  -1.653793E+0  6.0791316E+5  3.9784177E+3  -3.3985772E+7
+     #References = LogK/DGf: Internal calculation; DHf/DHr: 02hem/sea; S°: 02hem/sea; V°: 90rob/cam;
+
+Ferrihydrite(2L)
+Fe(OH)3 + 3.000H+ = 1.000Fe+3 + 3.000H2O
+     log_k     3.403     
+     delta_h  -79.390    #kJ/mol        #04maj/nav
+     -analytic -4.8305058E+2  -7.3766353E-2  2.8359549E+4  1.7273465E+2  -1.2526817E+6
+     #References = LogK/DGf: 04maj/nav; DHf/DHr: 04maj/nav; S°: Internal calculation; Cp: 98cha; V°: 92wol;
+
+Ferrihydrite(6L)
+Fe(OH)3 + 3.000H+ = 1.000Fe+3 + 3.000H2O
+     log_k     3.003     
+     delta_h  -76.190    #kJ/mol        #04maj/nav
+     -analytic -4.8288997E+2  -7.3766353E-2  2.8192403E+4  1.7273465E+2  -1.2526817E+6
+     #References = LogK/DGf: 04maj/nav; DHf/DHr: 04maj/nav; S°: Internal calculation; Cp: 98cha; V°: 92wol;
+
+Ferrite(Mn)
+MnFe2O4 + 8.000H+ = 2.000Fe+3 + 1.000Mn+2 + 4.000H2O
+     log_k    14.909     
+     delta_h -233.808    #kJ/mol        #91kna/kub
+     -analytic -1.3969262E+3  -2.1048378E-1  8.3432651E+4  4.9991008E+2  -3.7546979E+6
+     #References = LogK/DGf: Internal calculation; DHf/DHr: 91kna/kub; S°: 91kna/kub; V°: 63wyc;
+
+Ferrohexahydrite
+FeSO4:6H2O = 1.000Fe+2 + 1.000SO4-2 + 6.000H2O
+     log_k    -2.523     
+     delta_h   5.080     #kJ/mol        #02hem/sea
+     -analytic -1.7860196E+3  -2.5570246E-1  9.6570679E+4  6.4508358E+2  -5.3676223E+6
+     #References = LogK/DGf: Internal calculation; DHf/DHr: 02hem/sea; S°: 02hem/sea; V°: 63wyc;
+
+Ferropargasite
+Na(Ca2Fe4Al)(Al2Si6)O22(OH)2 + 22.000H+ = 3.000Al+3 + 2.000Ca+2 + 4.000Fe+2 + 1.000Na+ + 6.000H4SiO4
+     log_k    83.843     
+     delta_h -811.949    #kJ/mol        #Internal calculation
+     -analytic -5.6904992E+3  -8.1766908E-1  3.6331793E+5  2.0284623E+3  -1.9533576E+7
+     #References = LogK/DGf: 78hel/del; DHf/DHr: Internal calculation; S°: 78hel/del; Cp: 78hel/del; V°: 78hel/del;
+
+Ferrosilite(alpha)
+FeSiO3 + 2.000H+ + 1.000H2O = 1.000Fe+2 + 1.000H4SiO4
+     log_k     8.053     
+     delta_h  -67.838    #kJ/mol        #78hel/del,85hel
+     -analytic -6.6565871E+2  -9.1071991E-2  4.2608236E+4  2.3669255E+2  -2.4644786E+6
+     #References = LogK/DGf: Internal calculation; DHf/DHr: 78hel/del,85hel; S°: 78hel/del,85hel; Cp: 78hel/del,85hel; V°: 78hel/del,85hel;
+
+Ferrotremolite
+(Ca2Fe5)Si8O22(OH)2 + 14.000H+ + 8.000H2O = 2.000Ca+2 + 5.000Fe+2 + 8.000H4SiO4
+     log_k    53.699     
+     delta_h -412.225    #kJ/mol        #Internal calculation
+     -analytic -4.942592E+3  -6.6976495E-1  3.1400258E+5  1.7585882E+3  -1.8552107E+7
+     #References = LogK/DGf: 78hel/del; DHf/DHr: Internal calculation; S°: 78hel/del; Cp: 78hel/del; V°: 78hel/del;
+
+FeS(am)
+FeS + 1.000H+ = 1.000Fe+2 + 1.000HS-
+     log_k    -2.990     
+     delta_h  -13.944    #kJ/mol        #Internal calculation
+     -analytic -9.7855105E+2  -1.5384713E-1  5.3595697E+4  3.541519E+2  -3.0806961E+6
+     #References = LogK/DGf: 08bla; DHf/DHr: Internal calculation; S°: 08bla; V°: 08bla;
+
+FeSO4
+FeSO4 = 1.000Fe+2 + 1.000SO4-2
+     log_k     1.105     
+     delta_h  -67.140    #kJ/mol        #02hem/sea
+     -analytic -1.6664998E+3  -2.6803306E-1  9.4748784E+4  6.0285988E+2  -5.5121092E+6
+     #References = LogK/DGf: Internal calculation; DHf/DHr: 02hem/sea; S°: 02hem/sea; Cp: 98cha; V°: 01mer/vie;
+
+Florencite
+CeAl3(PO4)2(OH)6 + 10.000H+ = 3.000Al+3 + 1.000Ce+3 + 2.000H2PO4- + 6.000H2O
+     log_k    16.579     
+     delta_h -387.869    #kJ/mol        #Internal calculation
+     -analytic -3.2764273E+3  -5.1637881E-1  1.9220932E+5  1.1768428E+3  -9.7541791E+6
+     #References = LogK/DGf: 93sch/got; DHf/DHr: Internal calculation; S°: 93sch/got; Cp: 93sch/got; V°: 93sch/got;
+
+Florencite(La)
+LaAl3(PO4)2(OH)6 + 10.000H+ = 3.000Al+3 + 1.000La+3 + 2.000H2PO4- + 6.000H2O
+     log_k    18.176     
+     #References = LogK/DGf: 93sch/got;
+     #References = LogK/DGf: 93sch/got; V°: Default value;
+
+Fluorapatite(Natur)
+Ca5(PO4)3F + 6.000H+ = 5.000Ca+2 + 1.000F- + 3.000H2PO4-
+     log_k    -0.910     
+     delta_h -115.601    #kJ/mol        #Internal calculation
+     -analytic -3.7675938E+3  -6.2227437E-1  2.0719593E+5  1.369906E+3  -1.1775417E+7
+     #References = LogK/DGf: 06bla/pia; DHf/DHr: Internal calculation; S°: 71par/wag; Cp: 60kel; V°: 95rob/hem;
+
+Fluorite
+CaF2 = 1.000Ca+2 + 2.000F-
+     log_k   -10.510     
+     delta_h  14.561     #kJ/mol        #Internal calculation
+     -analytic -1.6496805E+3  -2.6611418E-1  8.8752676E+4  5.9836725E+2  -5.3146007E+6
+     #References = LogK/DGf: 04gar/muc; DHf/DHr: Internal calculation; S°: 78hel/del; Cp: 78hel/del; V°: 78hel/del;
+
+Fluorphlogopite
+KMg3(AlSi3)O10(F)2 + 8.000H+ + 2.000H2O = 1.000Al+3 + 2.000F- + 1.000K+ + 3.000Mg+2 + 3.000H4SiO4
+     log_k    24.017     
+     delta_h -311.663    #kJ/mol        #95rob/hem
+     -analytic -3.942573E+3  -5.8323303E-1  2.3765657E+5  1.4124165E+3  -1.3472307E+7
+     #References = LogK/DGf: Internal calculation; DHf/DHr: 95rob/hem; S°: 78hel/del,78rob/hem; Cp: 78hel/del,78rob/hem; V°: 78hel/del,78rob/hem;
+
+Forsterite
+Mg2SiO4 + 4.000H+ = 2.000Mg+2 + 1.000H4SiO4
+     log_k    28.609     
+     delta_h -217.115    #kJ/mol        #Internal calculation
+     -analytic -1.0983766E+3  -1.5385695E-1  7.321503E+4  3.91599E+2  -3.7061609E+6
+     #References = LogK/DGf: 78hel/del; DHf/DHr: Internal calculation; S°: 78hel/del; Cp: 78hel/del; V°: 78hel/del;
+
+Foshagite
+Ca4Si3O9(OH)2:0.5H2O + 8.000H+ + 0.500H2O = 4.000Ca+2 + 3.000H4SiO4
+     log_k    65.959     
+     delta_h -373.238    #kJ/mol        #56new
+     -analytic -2.2772909E+3  -3.0919715E-1  1.5248108E+5  8.1483143E+2  -8.1989745E+6
+     #References = LogK/DGf: 10abla/bou; DHf/DHr: 56new; S°: Internal calculation; Cp: 10abla/bou; V°: 63wyc;
+
+Friedel_Salt
+Ca4Al2Cl2O6:10H2O + 12.000H+ = 2.000Al+3 + 4.000Ca+2 + 2.000Cl- + 16.000H2O
+     log_k    74.946     
+     delta_h -486.198    #kJ/mol        #10bbla/bou
+     -analytic -3.3745929E+3  -5.3105384E-1  2.0377591E+5  1.2270148E+3  -9.9349994E+6
+     #References = LogK/DGf: 10bbla/bou; DHf/DHr: 10bbla/bou; S°: Internal calculation; Cp: 10bbla/bou; V°: 97tay;
+
+Galena
+PbS + 1.000H+ = 1.000Pb+2 + 1.000HS-
+     log_k   -14.835     
+     delta_h  82.940     #kJ/mol        #98cha
+     -analytic -9.2559024E+2  -1.4783405E-1  4.6673721E+4  3.3654235E+2  -3.0637176E+6
+     #References = LogK/DGf: Internal calculation; DHf/DHr: 98cha; S°: 98cha; Cp: 98cha; V°: 78hel/del;
+
+Gallobeudantite
+PbGa3(AsO4)(SO4)(OH)6 + 8.000H+ = 1.000H2AsO4- + 3.000Ga+3 + 1.000Pb+2 + 1.000SO4-2 + 6.000H2O
+     log_k    -8.694     
+     #References = LogK/DGf: 04gab/vie;
+     #References = LogK/DGf: 04gab/vie; V°: Default value;
+
+GaOOH
+GaOOH + 3.000H+ = 1.000Ga+3 + 2.000H2O
+     log_k     1.487     
+     delta_h  -42.093    #kJ/mol        #Internal calculation
+     -analytic 9.5782754E+2  1.7552134E-1  -4.6284848E+4  -3.5697837E+2  2.6568082E+6
+     #References = LogK/DGf: 97ben/dia; DHf/DHr: Internal calculation; S°: 97ben/dia; Cp: 97ben/dia; V°: 97ben/dia;
+
+Gaylussite
+CaNa2(CO3)2:5H2O + 2.000H+ = 2.000HCO3- + 1.000Ca+2 + 2.000Na+ + 5.000H2O
+     log_k    11.229     
+     delta_h   1.696     #kJ/mol        #Internal calculation
+     -analytic -1.8466947E+3  -2.5990269E-1  9.946122E+4  6.7151642E+2  -5.3162171E+6
+     #References = LogK/DGf: 99kon/kon; DHf/DHr: Internal calculation; S°: 99kon/kon; V°: 63wyc;
+
+Gehlenite
+Ca2(Al2Si)O7 + 10.000H+ = 2.000Al+3 + 2.000Ca+2 + 1.000H4SiO4 + 3.000H2O
+     log_k    55.240     
+     delta_h -494.151    #kJ/mol        #95rob/hem
+     -analytic -1.8832924E+3  -2.9157019E-1  1.2620693E+5  6.7395732E+2  -5.8224906E+6
+     #References = LogK/DGf: Internal calculation; DHf/DHr: 95rob/hem; S°: 95rob/hem; Cp: 95rob/hem; V°: 95rob/hem;
+
+Gibbsite
+Al(OH)3 + 3.000H+ = 1.000Al+3 + 3.000H2O
+     log_k     7.738     
+     delta_h -102.759    #kJ/mol        #Internal calculation
+     -analytic -4.9375037E+2  -8.0899785E-2  2.9713754E+4  1.779027E+2  -1.2676533E+6
+     #References = LogK/DGf: 95pok/hel; DHf/DHr: Internal calculation; S°: 95pok/hel; Cp: 95pok/hel; V°: 78hel/del;
+
+Gibbsite(am)
+Al(OH)3 + 3.000H+ = 1.000Al+3 + 3.000H2O
+     log_k    10.578     
+     delta_h -119.770    #kJ/mol        #93bar
+     -analytic -5.1603622E+2  -7.6452847E-2  3.2063453E+4  1.8448125E+2  -1.2995608E+6
+     #References = LogK/DGf: Internal calculation; DHf/DHr: 93bar; S°: 93bar; V°: 78hel/del;
+
+Gibbsite(mc)
+Al(OH)3 + 3.000H+ = 1.000Al+3 + 3.000H2O
+     log_k     9.353     
+     delta_h -102.510    #kJ/mol        #90nor/plu
+     -analytic -5.1423761E+2  -7.6452847E-2  3.1161906E+4  1.8448125E+2  -1.2995608E+6
+     #References = LogK/DGf: 90nor/plu; DHf/DHr: 90nor/plu; S°: Internal calculation; V°: 78hel/del;
+
+Gismondine
+Ca2Al4Si4O16:9H2O + 16.000H+ = 4.000Al+3 + 2.000Ca+2 + 4.000H4SiO4 + 9.000H2O
+     log_k    39.004     
+     delta_h -467.714    #kJ/mol        #08bla
+     -analytic -4.0017219E+3  -5.8056754E-1  2.4734497E+5  1.428423E+3  -1.3362172E+7
+     #References = LogK/DGf: Internal calculation; DHf/DHr: 08bla; S°: 10vie; Cp: 10vie; V°: 97coo/alb;
+
+Glaserite
+Na2K6(SO4)4 = 6.000K+ + 2.000Na+ + 4.000SO4-2
+     log_k    -7.610     
+     delta_h  78.360     #kJ/mol        #82wag/eva
+     -analytic -6.2606413E+3  -9.6072249E-1  3.4398961E+5  2.2709666E+3  -2.0768609E+7
+     #References = LogK/DGf: 80har/wea; DHf/DHr: 82wag/eva; S°: Internal calculation; V°: 63wyc;
+
+Glauberite
+Na2Ca(SO4)2 = 1.000Ca+2 + 2.000Na+ + 2.000SO4-2
+     log_k     1.970     
+     delta_h  -13.160    #kJ/mol        #82wag/eva
+     -analytic -3.3021161E+3  -5.1053089E-1  1.8312273E+5  1.1978285E+3  -1.0831151E+7
+     #References = LogK/DGf: 84har/mol; DHf/DHr: 82wag/eva; S°: Internal calculation; V°: 63wyc;
+
+Glauconite
+(K0.75Mg0.25Fe1.5Al0.25)(Al0.25Si3.75)O10(OH)2 + 7.000H+ + 3.000H2O = 0.500Al+3 + 1.250Fe+3 + 0.750K+ + 0.250Mg+2 + 3.750H4SiO4 + 0.250Fe+2
+     log_k     1.873     
+     delta_h -120.903    #kJ/mol        #15bla/vie
+     -analytic -2.3976207E+3  -3.2091227E-1  1.4807364E+5  8.4865741E+2  -9.0151175E+6
+     #References = LogK/DGf: Internal calculation; DHf/DHr: 15bla/vie; S°: 15bla/vie; Cp: 15bla/vie; V°: 15bla/vie;
+
+Glaucophane
+Na2(Mg3Al2)Si8O22(OH)2 + 14.000H+ + 8.000H2O = 2.000Al+3 + 3.000Mg+2 + 2.000Na+ + 8.000H4SiO4
+     log_k    37.026     
+     delta_h -378.727    #kJ/mol        #95rob/hem
+     -analytic -5.095188E+3  -6.8518568E-1  3.2040873E+5  1.8087612E+3  -1.9006796E+7
+     #References = LogK/DGf: Internal calculation; DHf/DHr: 95rob/hem; S°: 95rob/hem; Cp: 95rob/hem; V°: 95rob/hem;
+
+Goethite
+FeOOH + 3.000H+ = 1.000Fe+3 + 2.000H2O
+     log_k     0.362     
+     delta_h  -60.660    #kJ/mol        #03maj/gre
+     -analytic -4.9687107E+2  -8.1269723E-2  2.7746417E+4  1.789779E+2  -1.2860575E+6
+     #References = LogK/DGf: 95par/kho; DHf/DHr: 03maj/gre; S°: Internal calculation; Cp: 03maj/gre; V°: 95rob/hem;
+
+Gorceixite
+BaAl3(PO4)2(OH)5:H2O + 9.000H+ = 3.000Al+3 + 1.000Ba+2 + 2.000H2PO4- + 6.000H2O
+     log_k    13.706     
+     #References = LogK/DGf: 89sch/her;
+     #References = LogK/DGf: 89sch/her; V°: Default value;
+
+Goyazite
+SrAl3(PO4)2(OH)5:H2O + 9.000H+ = 3.000Al+3 + 2.000H2PO4- + 1.000Sr+2 + 6.000H2O
+     log_k    16.848     
+     delta_h -334.188    #kJ/mol        #Internal calculation
+     -analytic -3.0527103E+3  -4.7785773E-1  1.7704657E+5  1.0986155E+3  -8.9105125E+6
+     #References = LogK/DGf: 89sch/her; DHf/DHr: Internal calculation; S°: 04gab/vie; Cp: 04gab/vie; V°: 04gab/vie;
+
+Greenalite
+Fe3Si2O5(OH)4 + 6.000H+ = 3.000Fe+2 + 2.000H4SiO4 + 1.000H2O
+     log_k    21.774     
+     delta_h -172.552    #kJ/mol        #83miy/kle
+     -analytic -1.7299665E+3  -2.4007877E-1  1.0801798E+5  6.1781495E+2  -6.0195713E+6
+     #References = LogK/DGf: Internal calculation; DHf/DHr: 83miy/kle; S°: 83miy/kle; Cp: 83miy/kle; V°: 78hel/del;
+
+Greenockite
+CdS + 1.000H+ = 1.000Cd+2 + 1.000HS-
+     log_k   -14.820     
+     delta_h  56.570     #kJ/mol        #06deo/nav
+     -analytic -9.3406918E+2  -1.4889926E-1  4.7625641E+4  3.3842223E+2  -2.9776997E+6
+     #References = LogK/DGf: Internal calculation; DHf/DHr: 06deo/nav; S°: 06bla/pia; Cp: 99yun/glu; V°: 95rob/hem;
+
+Greenrust(Cl)
+Fe4(OH)8Cl + 8.000H+ = 1.000Cl- + 3.000Fe+2 + 1.000Fe+3 + 8.000H2O
+     log_k    32.324     
+     #References = LogK/DGf: 04chi;
+     #References = LogK/DGf: 04chi; V°: Default value;
+
+Greenrust(CO3)
+Fe6(OH)12CO3:2H2O + 13.000H+ = 1.000HCO3- + 4.000Fe+2 + 2.000Fe+3 + 14.000H2O
+     log_k    45.336     
+     #References = LogK/DGf: 04chi;
+     #References = LogK/DGf: 04chi; V°: Default value;
+
+Greenrust(OH)
+Fe3O2(OH)4 + 8.000H+ = 2.000Fe+3 + 1.000Fe+2 + 6.000H2O
+     log_k    17.177     
+     #References = LogK/DGf: 04chi;
+     #References = LogK/DGf: 04chi; V°: Default value;
+
+Greenrust(SO3)
+Fe8(OH)16SO3:4H2O + 14.000H+ = 8.000Fe+2 + 1.000SO4-2 + 19.000H2O
+     log_k    89.176     
+     #References = LogK/DGf: 04chi;
+     #References = LogK/DGf: 04chi; V°: Default value;
+
+Greenrust2(SO4)
+Fe6(OH)12SO4:2H2O + 12.000H+ = 4.000Fe+2 + 1.000SO4-2 + 2.000Fe+3 + 14.000H2O
+     log_k    37.501     
+     #References = LogK/DGf: 04chi;
+     #References = LogK/DGf: 04chi; V°: Default value;
+
+Greigite
+Fe3S4 + 2.000H+ + 0.750H2O = 3.000Fe+2 + 3.500HS- + 0.250S2O3-2
+     log_k   -21.889     
+     delta_h  35.262     #kJ/mol        #08bla
+     -analytic -3.5543818E+3  -5.6187424E-1  1.9110521E+5  1.2878114E+3  -1.1339225E+7
+     #References = LogK/DGf: Internal calculation; DHf/DHr: 08bla; S°: 08bla; V°: 90rob/cam;
+
+Grossular
+Ca3Al2Si3O12 + 12.000H+ = 2.000Al+3 + 3.000Ca+2 + 3.000H4SiO4
+     log_k    49.372     
+     delta_h -442.383    #kJ/mol        #95rob/hem
+     -analytic -2.9566754E+3  -4.3410622E-1  1.8868769E+5  1.057027E+3  -1.0038715E+7
+     #References = LogK/DGf: Internal calculation; DHf/DHr: 95rob/hem; S°: 95rob/hem; Cp: 78hel/del,92ajoh; V°: 78hel/del,92ajoh;
+
+Grunerite
+Fe7Si8O22(OH)2 + 14.000H+ + 8.000H2O = 7.000Fe+2 + 8.000H4SiO4
+     log_k    48.038     
+     delta_h -391.247    #kJ/mol        #95rob/hem
+     -analytic -5.050855E+3  -6.8320226E-1  3.187714E+5  1.7966553E+3  -1.8870364E+7
+     #References = LogK/DGf: Internal calculation; DHf/DHr: 95rob/hem; S°: 95rob/hem; Cp: 95rob/hem; V°: 95rob/hem;
+
+Guerinite
+Ca5H2(AsO4)4:9H2O + 6.000H+ = 4.000H2AsO4- + 5.000Ca+2 + 9.000H2O
+     log_k    19.689     
+     #References = LogK/DGf: 99bot/bro;
+     #References = LogK/DGf: 99bot/bro; V°: 00bla/bid;
+
+Gypsum
+CaSO4:2H2O = 1.000Ca+2 + 1.000SO4-2 + 2.000H2O
+     log_k    -4.605     
+     delta_h  -1.054     #kJ/mol        #CODATA87
+     -analytic -1.620207E+3  -2.5723367E-1  8.9150211E+4  5.8738246E+2  -5.3473276E+6
+     #References = LogK/DGf: Internal calculation; DHf/DHr: CODATA87; S°: CODATA87; Cp: 74nau/ryz; V°: 95rob/hem;
+
+Gyrolite
+Ca2Si3O7.5(OH):2H2O + 4.000H+ + 1.500H2O = 2.000Ca+2 + 3.000H4SiO4
+     log_k    22.338     
+     delta_h -115.848    #kJ/mol        #10abla/bou
+     -analytic -1.6006301E+3  -2.0524823E-1  1.0339525E+5  5.6892558E+2  -6.2576818E+6
+     #References = LogK/DGf: 10abla/bou; DHf/DHr: 10abla/bou; S°: Internal calculation; Cp: 10abla/bou; V°: 10abla/bou;
+
+Halite
+NaCl = 1.000Cl- + 1.000Na+
+     log_k     1.594     
+     delta_h   3.700     #kJ/mol        #78hel/del, 98cha
+     -analytic -7.522461E+2  -1.1904903E-1  4.1385514E+4  2.7417807E+2  -2.4808996E+6
+     #References = LogK/DGf: Internal calculation; DHf/DHr: 78hel/del, 98cha; S°: 98cha; Cp: 78hel/del; V°: 78hel/del;
+
+Halloysite
+Al2Si2O5(OH)4 + 6.000H+ = 2.000Al+3 + 2.000H4SiO4 + 1.000H2O
+     log_k    10.334     
+     delta_h -187.752    #kJ/mol        #06bla/pia
+     -analytic -1.67629E+3  -2.3686038E-1  1.0512453E+5  5.9440364E+2  -5.8810176E+6
+     #References = LogK/DGf: Internal calculation; DHf/DHr: 06bla/pia; S°: 06bla/pia; Cp: 06bla/pia; V°: 78hel/del,78rob/hem;
+
+Halotrichite
+FeAl2(SO4)4:22H2O = 2.000Al+3 + 1.000Fe+2 + 4.000SO4-2 + 22.000H2O
+     log_k    -8.239     
+     delta_h  -51.420    #kJ/mol        #02hem/sea
+     -analytic -7.0608605E+3  -1.0302679E+0  3.8495138E+5  2.5498444E+3  -2.1402056E+7
+     #References = LogK/DGf: Internal calculation; DHf/DHr: 02hem/sea; S°: 02hem/sea; V°: 90rob/cam;
+
+Hbeidellite(Ca)
+Ca0.17Al2.34Si3.66O10(OH)2:4.24H2O + 7.360H+ = 2.340Al+3 + 0.170Ca+2 + 3.660H4SiO4 + 1.600H2O
+     log_k     3.936     
+     delta_h -176.294    #kJ/mol        #15bla/vie, 11vie/bla
+     -analytic -2.4027162E+3  -3.2987816E-1  1.5008099E+5  8.4975426E+2  -8.9808844E+6
+     #References = LogK/DGf: Internal calculation; DHf/DHr: 15bla/vie, 11vie/bla; S°: 15bla/vie, 11vie/bla; Cp: 15bla/vie, 11vie/bla; V°: 15bla/vie, 11vie/bla;
+
+Hbeidellite(K)
+K0.34Al2.34Si3.66O10(OH)2:1.627H2O + 7.360H+ + 1.013H2O = 2.340Al+3 + 0.340K+ + 3.660H4SiO4
+     log_k     4.321     
+     delta_h -173.017    #kJ/mol        #15bla/vie, 11vie/bla
+     -analytic -2.4171154E+3  -3.316485E-1  1.5082088E+5  8.5518702E+2  -9.0354191E+6
+     #References = LogK/DGf: Internal calculation; DHf/DHr: 15bla/vie, 11vie/bla; S°: 15bla/vie, 11vie/bla; Cp: 15bla/vie, 11vie/bla; V°: 15bla/vie, 11vie/bla;
+
+Hbeidellite(Mg)
+Mg0.17Al2.34Si3.66O10(OH)2:4.098H2O + 7.360H+ = 2.340Al+3 + 0.170Mg+2 + 3.660H4SiO4 + 1.458H2O
+     log_k     3.203     
+     delta_h -174.536    #kJ/mol        #15bla/vie, 11vie/bla
+     -analytic -2.4206016E+3  -3.321074E-1  1.5096664E+5  8.56003E+2  -9.0356122E+6
+     #References = LogK/DGf: Internal calculation; DHf/DHr: 15bla/vie, 11vie/bla; S°: 15bla/vie, 11vie/bla; Cp: 15bla/vie, 11vie/bla; V°: 15bla/vie, 11vie/bla;
+
+Hbeidellite(Na)
+Na0.34Al2.34Si3.66O10(OH)2:2.756H2O + 7.360H+ = 2.340Al+3 + 0.340Na+ + 3.660H4SiO4 + 0.116H2O
+     log_k     4.407     
+     delta_h -177.111    #kJ/mol        #15bla/vie, 11vie/bla
+     -analytic -2.4235063E+3  -3.3158969E-1  1.5137177E+5  8.5710749E+2  -9.0478304E+6
+     #References = LogK/DGf: Internal calculation; DHf/DHr: 15bla/vie, 11vie/bla; S°: 15bla/vie, 11vie/bla; Cp: 15bla/vie, 11vie/bla; V°: 15bla/vie, 11vie/bla;
+
+Hedenbergite
+CaFe(SiO3)2 + 4.000H+ + 2.000H2O = 1.000Ca+2 + 1.000Fe+2 + 2.000H4SiO4
+     log_k    19.970     
+     delta_h -141.006    #kJ/mol        #Internal calculation
+     -analytic -1.3059182E+3  -1.7957547E-1  8.3977294E+4  4.6555296E+2  -4.8191744E+6
+     #References = LogK/DGf: 78hel/del,92ajoh; DHf/DHr: Internal calculation; S°: 78hel/del,92ajoh; Cp: 78hel/del,92ajoh; V°: 78hel/del,92ajoh;
+
+Hellyerite
+NiCO3:6H2O + 1.000H+ = 1.000HCO3- + 1.000Ni+2 + 6.000H2O
+     log_k     2.819     
+     delta_h  -8.036     #kJ/mol        #Internal calculation
+     -analytic -8.5139433E+2  -1.3673168E-1  4.6900758E+4  3.1058787E+2  -2.7428402E+6
+     #References = LogK/DGf: 02wal/pre; DHf/DHr: Internal calculation; S°: 02wal/pre; Cp: 13bla/gab; V°: 02wal/pre;
+
+Hematite
+Fe2O3 + 6.000H+ = 2.000Fe+3 + 3.000H2O
+     log_k    -0.044     
+     delta_h -129.260    #kJ/mol        #90hem
+     -analytic -9.4281016E+2  -1.528255E-1  5.3792156E+4  3.3793499E+2  -2.5145091E+6
+     #References = LogK/DGf: Internal calculation; DHf/DHr: 90hem; S°: 90hem; Cp: 90hem; V°: 78hel/del;
+
+Hemicarboaluminate
+Ca8Al4CO16:22H2O + 27.000H+ = 4.000Al+3 + 1.000HCO3- + 8.000Ca+2 + 35.000H2O
+     log_k   183.696     
+     delta_h -1204.546   #kJ/mol        #Internal calculation
+     -analytic -4.8335447E+3  -7.4530291E-1  3.1368398E+5  1.7531972E+3  -1.3406998E+7
+     #References = LogK/DGf: 10bbla/bou; DHf/DHr: Internal calculation; S°: 10bbla/bou; Cp: 10bbla/bou; V°: 97tay;
+
+Hemihydroxichloride(Ca)
+Ca2(OH)2Cl2:H2O + 2.000H+ = 2.000Ca+2 + 2.000Cl- + 3.000H2O
+     log_k    26.533     
+     #References = LogK/DGf: 84har/mol;
+     #References = LogK/DGf: 84har/mol; V°: Default value;
+
+Heulandite(Ca)
+Ca1.07Al2.14Si6.86O18:6.17H2O + 8.560H+ + 3.270H2O = 2.140Al+3 + 1.070Ca+2 + 6.860H4SiO4
+     log_k     2.457     
+     delta_h -139.108    #kJ/mol        #09bla
+     -analytic -3.7607701E+3  -5.0483789E-1  2.3083824E+5  1.3337643E+3  -1.4294418E+7
+     #References = LogK/DGf: 09bla; DHf/DHr: 09bla; S°: Internal calculation; Cp: 10vie; V°: 97coo/alb;
+
+Heulandite(Na)
+Na2.14Al2.14Si6.86O18:6.17H2O + 8.560H+ + 3.270H2O = 2.140Al+3 + 2.140Na+ + 6.860H4SiO4
+     log_k     2.797     
+     delta_h -126.775    #kJ/mol        #09bla
+     -analytic -3.7890714E+3  -4.9720069E-1  2.3269508E+5  1.3423841E+3  -1.4400431E+7
+     #References = LogK/DGf: 09bla; DHf/DHr: 09bla; S°: Internal calculation; Cp: 10vie; V°: 97coo/alb;
+
+Hexahydrite
+MgSO4:6H2O = 1.000Mg+2 + 1.000SO4-2 + 6.000H2O
+     log_k    -1.634     
+     delta_h  -4.625     #kJ/mol        #Internal calculation
+     -analytic -1.6899917E+3  -2.5875891E-1  9.3104084E+4  6.1208974E+2  -5.4529058E+6
+     #References = LogK/DGf: 84har/mol; DHf/DHr: Internal calculation; S°: 74nau/ryz; Cp: 74nau/ryz; V°: 63wyc;
+
+Hg(l)
+Hg = 1.000Hg
+     log_k    -6.502     
+     delta_h  12.503     #kJ/mol        #By convention
+     -analytic 1.6301788E+2  2.9252674E-2  -1.3987847E+4  -5.8730554E+1  1.2443643E+6
+     #References = S°: 89cox/wag; Cp: 98cha; V°: 95rob/hem;
+
+Hg2SO4
+Hg2SO4 = 1.000Hg2+2 + 1.000SO4-2
+     log_k    -6.192     
+     delta_h   0.620     #kJ/mol        #89cox/wag
+     -analytic -1.565348E+3  -2.5198577E-1  8.5551995E+4  5.6783449E+2  -5.131496E+6
+     #References = LogK/DGf: Internal calculation; DHf/DHr: 89cox/wag; S°: 89cox/wag; Cp: 77bar/kna; V°: 95rob/hem;
+
+Hg3(OH)3PO4
+Hg3(OH)3PO4 + 5.000H+ = 3.000Hg+2 + 1.000H2PO4- + 3.000H2O
+     log_k    -2.185     
+     #References = LogK/DGf: 05pow/bro;
+     #References = LogK/DGf: 05pow/bro; V°: Default value;
+
+Hg3(PO4)2
+Hg3(PO4)2 + 4.000H+ = 3.000Hg+2 + 2.000H2PO4-
+     log_k   -10.175     
+     #References = LogK/DGf: 05pow/bro;
+     #References = LogK/DGf: 05pow/bro; V°: Default value;
+
+HgCO3.2HgO
+HgCO3(HgO)2 + 5.000H+ = 1.000HCO3- + 3.000Hg+2 + 2.000H2O
+     log_k    -0.868     
+     #References = LogK/DGf: 05pow/bro;
+     #References = LogK/DGf: 05pow/bro; V°: Default value;
+
+HgHPO4
+HgHPO4 + 1.000H+ = 1.000Hg+2 + 1.000H2PO4-
+     log_k    -5.887     
+     #References = LogK/DGf: 05pow/bro;
+     #References = LogK/DGf: 05pow/bro; V°: Default value;
+
+HgO(cr)
+HgO + 2.000H+ = 1.000Hg+2 + 1.000H2O
+     log_k     2.445     
+     delta_h  -24.830    #kJ/mol        #89cox/wag
+     -analytic -2.9025869E+2  -4.3816549E-2  1.6223576E+4  1.0510834E+2  -7.7606166E+5
+     #References = LogK/DGf: Internal calculation; DHf/DHr: 89cox/wag; S°: 89cox/wag; Cp: 98cha; V°: 95rob/hem;
+
+Hilgenstockite
+Ca4O(PO4)2 + 6.000H+ = 4.000Ca+2 + 2.000H2PO4- + 1.000H2O
+     log_k    23.594     
+     #References = LogK/DGf: 84vie/tar,after 71bduf;
+     #References = LogK/DGf: 84vie/tar,after 71bduf; V°: Default value;
+
+Hillebrandite
+Ca2SiO3(OH)2:0.17H2O + 4.000H+ = 2.000Ca+2 + 1.000H4SiO4 + 1.170H2O
+     log_k    36.951     
+     delta_h -216.802    #kJ/mol        #56new
+     -analytic -9.0735648E+2  -1.2719296E-1  6.3081089E+4  3.2561964E+2  -3.117433E+6
+     #References = LogK/DGf: 10abla/bou; DHf/DHr: 56new; S°: Internal calculation; Cp: 10abla/bou; V°: 95dai/pos;
+
+Hinsdalite
+PbAl3(PO4)(SO4)(OH)6 + 8.000H+ = 3.000Al+3 + 1.000H2PO4- + 1.000Pb+2 + 1.000SO4-2 + 6.000H2O
+     log_k     6.691     
+     #References = LogK/DGf: 78ric/nri;
+     #References = LogK/DGf: 78ric/nri; V°: 63wyc;
+
+Hmontmorillonite(HcCa)
+Ca0.3Mg0.6Al1.4Si4O10(OH)2:4.288H2O + 6.000H+ = 1.400Al+3 + 0.300Ca+2 + 0.600Mg+2 + 4.000H4SiO4 + 0.288H2O
+     log_k     4.334     
+     delta_h -120.986    #kJ/mol        #15bla/vie, 11vie/bla
+     -analytic -2.3094231E+3  -3.0580588E-1  1.4471075E+5  8.1639059E+2  -8.9368523E+6
+     #References = LogK/DGf: Internal calculation; DHf/DHr: 15bla/vie, 11vie/bla; S°: 15bla/vie, 11vie/bla; Cp: 15bla/vie, 11vie/bla; V°: 15bla/vie, 11vie/bla;
+
+Hmontmorillonite(HcK)
+K0.6Mg0.6Al1.4Si4O10(OH)2:2.513H2O + 6.000H+ + 1.487H2O = 1.400Al+3 + 0.600K+ + 0.600Mg+2 + 4.000H4SiO4
+     log_k     3.654     
+     delta_h -108.272    #kJ/mol        #15bla/vie, 11vie/bla
+     -analytic -2.3026227E+3  -3.0364656E-1  1.4397869E+5  8.1412322E+2  -8.9420525E+6
+     #References = LogK/DGf: Internal calculation; DHf/DHr: 15bla/vie, 11vie/bla; S°: 15bla/vie, 11vie/bla; Cp: 15bla/vie, 11vie/bla; V°: 15bla/vie, 11vie/bla;
+
+Hmontmorillonite(HcMg)
+Mg0.3Mg0.6Al1.4Si4O10(OH)2:5.129H2O + 6.000H+ = 1.400Al+3 + 0.900Mg+2 + 4.000H4SiO4 + 1.129H2O
+     log_k     2.761     
+     delta_h -115.778    #kJ/mol        #15bla/vie, 11vie/bla
+     -analytic -2.3284436E+3  -3.0770632E-1  1.455187E+5  8.2285518E+2  -8.9983921E+6
+     #References = LogK/DGf: Internal calculation; DHf/DHr: 15bla/vie, 11vie/bla; S°: 15bla/vie, 11vie/bla; Cp: 15bla/vie, 11vie/bla; V°: 15bla/vie, 11vie/bla;
+
+Hmontmorillonite(HcNa)
+Na0.6Mg0.6Al1.4Si4O10(OH)2:3.006H2O + 6.000H+ + 0.994H2O = 1.400Al+3 + 0.600Mg+2 + 0.600Na+ + 4.000H4SiO4
+     log_k     4.188     
+     delta_h -118.065    #kJ/mol        #15bla/vie, 11vie/bla
+     -analytic -2.3310741E+3  -3.0633588E-1  1.4597088E+5  8.2377926E+2  -9.0120819E+6
+     #References = LogK/DGf: Internal calculation; DHf/DHr: 15bla/vie, 11vie/bla; S°: 15bla/vie, 11vie/bla; Cp: 15bla/vie, 11vie/bla; V°: 15bla/vie, 11vie/bla;
+
+Hmontmorillonite(MgCa)
+Ca0.17Mg0.34Al1.66Si4O10(OH)2:4.265H2O + 6.000H+ = 1.660Al+3 + 0.170Ca+2 + 0.340Mg+2 + 4.000H4SiO4 + 0.265H2O
+     log_k     1.859     
+     delta_h -115.428    #kJ/mol        #15bla/vie, 11vie/bla
+     -analytic -2.3130675E+3  -3.0785671E-1  1.4446533E+5  8.1750003E+2  -8.9493788E+6
+     #References = LogK/DGf: Internal calculation; DHf/DHr: 15bla/vie, 11vie/bla; S°: 15bla/vie, 11vie/bla; Cp: 15bla/vie, 11vie/bla; V°: 15bla/vie, 11vie/bla;
+
+Hmontmorillonite(MgK)
+K0.34Mg0.34Al1.66Si4O10(OH)2:2.517H2O + 6.000H+ + 1.483H2O = 1.660Al+3 + 0.340K+ + 0.340Mg+2 + 4.000H4SiO4
+     log_k     2.068     
+     delta_h -116.222    #kJ/mol        #15bla/vie, 11vie/bla
+     -analytic -2.318488E+3  -3.0801566E-1  1.449068E+5  8.1931728E+2  -8.9761481E+6
+     #References = LogK/DGf: Internal calculation; DHf/DHr: 15bla/vie, 11vie/bla; S°: 15bla/vie, 11vie/bla; Cp: 15bla/vie, 11vie/bla; V°: 15bla/vie, 11vie/bla;
+
+Hmontmorillonite(MgMg)
+Mg0.17Mg0.34Al1.66Si4O10(OH)2:5.093H2O + 6.000H+ = 1.660Al+3 + 0.510Mg+2 + 4.000H4SiO4 + 1.093H2O
+     log_k     0.730     
+     delta_h -109.751    #kJ/mol        #15bla/vie, 11vie/bla
+     -analytic -2.3195967E+3  -3.0827895E-1  1.4457311E+5  8.1969438E+2  -8.9729708E+6
+     #References = LogK/DGf: Internal calculation; DHf/DHr: 15bla/vie, 11vie/bla; S°: 15bla/vie, 11vie/bla; Cp: 15bla/vie, 11vie/bla; V°: 15bla/vie, 11vie/bla;
+
+Hmontmorillonite(MgNa)
+Na0.34Mg0.34Al1.66Si4O10(OH)2:3.003H2O + 6.000H+ + 0.997H2O = 1.660Al+3 + 0.340Mg+2 + 0.340Na+ + 4.000H4SiO4
+     log_k     2.190     
+     delta_h -119.524    #kJ/mol        #15bla/vie, 11vie/bla
+     -analytic -2.3320394E+3  -3.0915468E-1  1.4579619E+5  8.2392535E+2  -9.0091988E+6
+     #References = LogK/DGf: Internal calculation; DHf/DHr: 15bla/vie, 11vie/bla; S°: 15bla/vie, 11vie/bla; Cp: 15bla/vie, 11vie/bla; V°: 15bla/vie, 11vie/bla;
+
+Hnontronite(Ca)
+Ca0.17Fe1.67Al0.67Si3.66O10(OH)2:4.24H2O + 7.360H+ = 0.670Al+3 + 0.170Ca+2 + 1.670Fe+3 + 3.660H4SiO4 + 1.600H2O
+     log_k    -4.661     
+     delta_h -114.584    #kJ/mol        #15bla/vie, 11vie/bla
+     -analytic -2.4190674E+3  -3.2865025E-1  1.4773689E+5  8.5589721E+2  -8.9764584E+6
+     #References = LogK/DGf: Internal calculation; DHf/DHr: 15bla/vie, 11vie/bla; S°: 15bla/vie, 11vie/bla; Cp: 15bla/vie, 11vie/bla; V°: 15bla/vie, 11vie/bla;
+
+Hnontronite(K)
+K0.34Fe1.67Al0.67Si3.66O10(OH)2:1.627H2O + 7.360H+ + 1.013H2O = 0.670Al+3 + 1.670Fe+3 + 0.340K+ + 3.660H4SiO4
+     log_k    -4.276     
+     delta_h -111.307    #kJ/mol        #15bla/vie, 11vie/bla
+     -analytic -2.4331472E+3  -3.3037598E-1  1.4845875E+5  8.6121518E+2  -9.0299317E+6
+     #References = LogK/DGf: Internal calculation; DHf/DHr: 15bla/vie, 11vie/bla; S°: 15bla/vie, 11vie/bla; Cp: 15bla/vie, 11vie/bla; V°: 15bla/vie, 11vie/bla;
+
+Hnontronite(Mg)
+Mg0.17Fe1.67Al0.67Si3.66O10(OH)2:4.098H2O + 7.360H+ = 0.670Al+3 + 1.670Fe+3 + 0.170Mg+2 + 3.660H4SiO4 + 1.458H2O
+     log_k    -5.394     
+     delta_h -112.827    #kJ/mol        #15bla/vie, 11vie/bla
+     -analytic -2.4356476E+3  -3.3069713E-1  1.4854883E+5  8.6167672E+2  -9.0268481E+6
+     #References = LogK/DGf: Internal calculation; DHf/DHr: 15bla/vie, 11vie/bla; S°: 15bla/vie, 11vie/bla; Cp: 15bla/vie, 11vie/bla; V°: 15bla/vie, 11vie/bla;
+
+Hnontronite(Na)
+Na0.34Fe1.67Al0.67Si3.66O10(OH)2:2.756H2O + 7.360H+ = 0.670Al+3 + 1.670Fe+3 + 0.340Na+ + 3.660H4SiO4 + 0.116H2O
+     log_k    -4.190     
+     delta_h -115.401    #kJ/mol        #15bla/vie, 11vie/bla
+     -analytic -2.4395943E+3  -3.3032501E-1  1.4901281E+5  8.6315584E+2  -9.0425297E+6
+     #References = LogK/DGf: Internal calculation; DHf/DHr: 15bla/vie, 11vie/bla; S°: 15bla/vie, 11vie/bla; Cp: 15bla/vie, 11vie/bla; V°: 15bla/vie, 11vie/bla;
+
+Hopeite(alpha)
+Zn3(PO4)2:4H2O + 4.000H+ = 2.000H2PO4- + 3.000Zn+2 + 4.000H2O
+     log_k     3.824     
+     delta_h -106.676    #kJ/mol        #84vie/tar, after 78yag
+     -analytic -2.3065362E+3  -3.3859157E-1  1.2821301E+5  8.3124159E+2  -6.7177085E+6
+     #References = LogK/DGf: 73bnri,76smi/mar; DHf/DHr: 84vie/tar, after 78yag; S°: Internal calculation; V°: 63wyc;
+
+Hopeite(beta)
+Zn3(PO4)2:4H2O + 4.000H+ = 2.000H2PO4- + 3.000Zn+2 + 4.000H2O
+     log_k     8.439     
+     delta_h -117.176    #kJ/mol        #79vol
+     -analytic -2.3037611E+3  -3.3859157E-1  1.2876146E+5  8.3124159E+2  -6.7177085E+6
+     #References = LogK/DGf: 84vie/tar; DHf/DHr: 79vol; S°: Internal calculation; V°: 63wyc;
+
+Hsaponite(Ca)
+Ca0.17Mg3Al0.34Si3.66O10(OH)2:4.799H2O + 7.360H+ = 0.340Al+3 + 0.170Ca+2 + 3.000Mg+2 + 3.660H4SiO4 + 2.159H2O
+     log_k    26.450     
+     delta_h -241.776    #kJ/mol        #15bla/vie, 11vie/bla
+     -analytic -2.5060268E+3  -3.3073338E-1  1.6052946E+5  8.8800109E+2  -9.3012824E+6
+     #References = LogK/DGf: Internal calculation; DHf/DHr: 15bla/vie, 11vie/bla; S°: 15bla/vie, 11vie/bla; Cp: 15bla/vie, 11vie/bla; V°: 15bla/vie, 11vie/bla;
+
+Hsaponite(FeCa)
+Ca0.17Mg2FeAl0.34Si3.66O10(OH)2:4.799H2O + 7.360H+ = 0.340Al+3 + 0.170Ca+2 + 1.000Fe+2 + 2.000Mg+2 + 3.660H4SiO4 + 2.159H2O
+     log_k    23.663     
+     delta_h -229.642    #kJ/mol        #15bla/vie, 11vie/bla
+     -analytic -2.4749203E+3  -3.277182E-1  1.5813824E+5  8.7679134E+2  -9.2154974E+6
+     #References = LogK/DGf: Internal calculation; DHf/DHr: 15bla/vie, 11vie/bla; S°: 15bla/vie, 11vie/bla; Cp: 15bla/vie, 11vie/bla; V°: 15bla/vie, 11vie/bla;
+
+Hsaponite(FeK)
+K0.34Mg2FeAl0.34Si3.66O10(OH)2:4.061H2O + 7.360H+ = 0.340Al+3 + 1.000Fe+2 + 0.340K+ + 2.000Mg+2 + 3.660H4SiO4 + 1.421H2O
+     log_k    23.914     
+     delta_h -222.075    #kJ/mol        #15bla/vie, 11vie/bla
+     -analytic -2.4649624E+3  -3.2566748E-1  1.5741356E+5  8.7354256E+2  -9.2020401E+6
+     #References = LogK/DGf: Internal calculation; DHf/DHr: 15bla/vie, 11vie/bla; S°: 15bla/vie, 11vie/bla; Cp: 15bla/vie, 11vie/bla; V°: 15bla/vie, 11vie/bla;
+
+Hsaponite(FeMg)
+Mg0.17Mg2FeAl0.34Si3.66O10(OH)2:5.039H2O + 7.360H+ = 0.340Al+3 + 1.000Fe+2 + 2.170Mg+2 + 3.660H4SiO4 + 2.399H2O
+     log_k    22.899     
+     delta_h -228.943    #kJ/mol        #15bla/vie, 11vie/bla
+     -analytic -2.4869452E+3  -3.2899569E-1  1.5875646E+5  8.8082551E+2  -9.252251E+6
+     #References = LogK/DGf: Internal calculation; DHf/DHr: 15bla/vie, 11vie/bla; S°: 15bla/vie, 11vie/bla; Cp: 15bla/vie, 11vie/bla; V°: 15bla/vie, 11vie/bla;
+
+Hsaponite(FeNa)
+Na0.34Mg2FeAl0.34Si3.66O10(OH)2:4.297H2O + 7.360H+ = 0.340Al+3 + 1.000Fe+2 + 2.000Mg+2 + 0.340Na+ + 3.660H4SiO4 + 1.657H2O
+     log_k    23.900     
+     delta_h -227.112    #kJ/mol        #15bla/vie, 11vie/bla
+     -analytic -2.4828296E+3  -3.2741511E-1  1.5859911E+5  8.7956328E+2  -9.2465149E+6
+     #References = LogK/DGf: Internal calculation; DHf/DHr: 15bla/vie, 11vie/bla; S°: 15bla/vie, 11vie/bla; Cp: 15bla/vie, 11vie/bla; V°: 15bla/vie, 11vie/bla;
+
+Hsaponite(K)
+K0.34Mg3Al0.34Si3.66O10(OH)2:4.061H2O + 7.360H+ = 0.340Al+3 + 0.340K+ + 3.000Mg+2 + 3.660H4SiO4 + 1.421H2O
+     log_k    26.701     
+     delta_h -234.210    #kJ/mol        #15bla/vie, 11vie/bla
+     -analytic -2.4960689E+3  -3.2868265E-1  1.5980478E+5  8.8475231E+2  -9.2878251E+6
+     #References = LogK/DGf: Internal calculation; DHf/DHr: 15bla/vie, 11vie/bla; S°: 15bla/vie, 11vie/bla; Cp: 15bla/vie, 11vie/bla; V°: 15bla/vie, 11vie/bla;
+
+Hsaponite(Mg)
+Mg3.17Al0.34Si3.66O10(OH)2:5.039H2O + 7.360H+ = 0.340Al+3 + 3.170Mg+2 + 3.660H4SiO4 + 2.399H2O
+     log_k    25.687     
+     delta_h -241.078    #kJ/mol        #15bla/vie, 11vie/bla
+     -analytic -2.5180517E+3  -3.3201086E-1  1.6114769E+5  8.9203526E+2  -9.338036E+6
+     #References = LogK/DGf: Internal calculation; DHf/DHr: 15bla/vie, 11vie/bla; S°: 15bla/vie, 11vie/bla; Cp: 15bla/vie, 11vie/bla; V°: 15bla/vie, 11vie/bla;
+
+Hsaponite(Na)
+Na0.34Mg3Al0.34Si3.66O10(OH)2:4.297H2O + 7.360H+ = 0.340Al+3 + 3.000Mg+2 + 0.340Na+ + 3.660H4SiO4 + 1.657H2O
+     log_k    26.687     
+     delta_h -239.247    #kJ/mol        #15bla/vie, 11vie/bla
+     -analytic -2.5139361E+3  -3.3043028E-1  1.6099033E+5  8.9077303E+2  -9.3322999E+6
+     #References = LogK/DGf: Internal calculation; DHf/DHr: 15bla/vie, 11vie/bla; S°: 15bla/vie, 11vie/bla; Cp: 15bla/vie, 11vie/bla; V°: 15bla/vie, 11vie/bla;
+
+Huntite
+CaMg3(CO3)4 + 4.000H+ = 4.000HCO3- + 1.000Ca+2 + 3.000Mg+2
+     log_k    11.014     
+     delta_h -174.120    #kJ/mol        #73hem/rob
+     -analytic -3.6441403E+3  -5.8648344E-1  2.0445197E+5  1.3223404E+3  -1.1357533E+7
+     #References = LogK/DGf: Internal calculation; DHf/DHr: 73hem/rob; S°: 78hel/del; Cp: 78hel/del; V°: 78hel/del;
+
+Hvermiculite(Ca)
+Ca0.43Mg3.00Si3.14Al0.86O10(OH)2:4.12H2O + 9.440H+ = 0.860Al+3 + 0.430Ca+2 + 3.000Mg+2 + 3.140H4SiO4 + 3.560H2O
+     log_k    37.372     
+     delta_h -354.086    #kJ/mol        #15bla/vie, 11vie/bla
+     -analytic -2.6984797E+3  -3.6909505E-1  1.7371045E+5  9.5805743E+2  -9.545486E+6
+     #References = LogK/DGf: Internal calculation; DHf/DHr: 15bla/vie, 11vie/bla; S°: 15bla/vie, 11vie/bla; Cp: 15bla/vie, 11vie/bla; V°: 15bla/vie, 11vie/bla;
+
+Hvermiculite(K)
+K0.86Mg3.00Si3.14Al0.86O10(OH)2:3.319H2O + 9.440H+ = 0.860Al+3 + 0.860K+ + 3.000Mg+2 + 3.140H4SiO4 + 2.759H2O
+     log_k    36.577     
+     delta_h -326.110    #kJ/mol        #15bla/vie, 11vie/bla
+     -analytic -2.6520265E+3  -3.6077621E-1  1.7024583E+5  9.4219214E+2  -9.4433014E+6
+     #References = LogK/DGf: Internal calculation; DHf/DHr: 15bla/vie, 11vie/bla; S°: 15bla/vie, 11vie/bla; Cp: 15bla/vie, 11vie/bla; V°: 15bla/vie, 11vie/bla;
+
+Hvermiculite(Mg)
+Mg0.43Mg3.00Si3.14Al0.86O10(OH)2:4.55H2O + 9.440H+ = 0.860Al+3 + 3.430Mg+2 + 3.140H4SiO4 + 3.990H2O
+     log_k    35.859     
+     delta_h -353.588    #kJ/mol        #15bla/vie, 11vie/bla
+     -analytic -2.7266776E+3  -3.7215075E-1  1.7519919E+5  9.6756954E+2  -9.6285103E+6
+     #References = LogK/DGf: Internal calculation; DHf/DHr: 15bla/vie, 11vie/bla; S°: 15bla/vie, 11vie/bla; Cp: 15bla/vie, 11vie/bla; V°: 15bla/vie, 11vie/bla;
+
+Hvermiculite(Na)
+Na0.86Mg3.00Si3.14Al0.86O10(OH)2:3.58H2O + 9.440H+ = 0.860Al+3 + 3.000Mg+2 + 0.860Na+ + 3.140H4SiO4 + 3.020H2O
+     log_k    37.036     
+     delta_h -341.580    #kJ/mol        #15bla/vie, 11vie/bla
+     -analytic -2.7035941E+3  -3.6614932E-1  1.7373928E+5  9.5973431E+2  -9.5762214E+6
+     #References = LogK/DGf: Internal calculation; DHf/DHr: 15bla/vie, 11vie/bla; S°: 15bla/vie, 11vie/bla; Cp: 15bla/vie, 11vie/bla; V°: 15bla/vie, 11vie/bla;
+
+Hydrocalumnite(Cr)
+(CaCrO4)Al2O3(CaO)3:15H2O + 12.000H+ = 2.000Al+3 + 4.000Ca+2 + 1.000CrO4-2 + 21.000H2O
+     log_k    71.341     
+     delta_h -541.448    #kJ/mol        #01per/pal
+     -analytic -4.020784E+3  -5.6965144E-1  2.3754631E+5  1.449328E+3  -1.0759208E+7
+     #References = LogK/DGf: 01per/pal; DHf/DHr: 01per/pal; S°: Internal calculation; V°: Default value;
+
+Hydrocerussite
+Pb3(CO3)2(OH)2 + 4.000H+ = 2.000HCO3- + 3.000Pb+2 + 2.000H2O
+     log_k     2.750     
+     delta_h  -34.559    #kJ/mol        #83san/bar
+     -analytic -2.1379559E+3  -3.2181267E-1  1.1810256E+5  7.7407054E+2  -6.6537723E+6
+     #References = LogK/DGf: 84tay/lop; DHf/DHr: 83san/bar; S°: Internal calculation; V°: 63wyc;
+
+Hydromagnesite
+Mg5(OH)2(CO3)4:4H2O + 6.000H+ = 4.000HCO3- + 5.000Mg+2 + 6.000H2O
+     log_k    31.000     
+     delta_h -293.700    #kJ/mol        #99kon/kon
+     -analytic -4.0797202E+3  -6.4286834E-1  2.3339952E+5  1.479039E+3  -1.2464629E+7
+     #References = LogK/DGf: Internal calculation; DHf/DHr: 99kon/kon; S°: 99kon/kon; Cp: 78hel/del; V°: 78hel/del;
+
+Hydrophilite
+CaCl2 = 1.000Ca+2 + 2.000Cl-
+     log_k    11.642     
+     delta_h  -81.770    #kJ/mol        #87gar/par
+     -analytic -1.5067232E+3  -2.4695162E-1  8.6377781E+4  5.4864355E+2  -4.9159099E+6
+     #References = LogK/DGf: Internal calculation; DHf/DHr: 87gar/par; S°: 87gar/par; Cp: 95rob/hem; V°: 95rob/hem;
+
+Hydrotalcite
+Mg4Al2O7:10H2O + 14.000H+ = 2.000Al+3 + 4.000Mg+2 + 17.000H2O
+     log_k    73.757     
+     delta_h -584.223    #kJ/mol        #Internal calculation
+     -analytic -2.490177E+3  -3.632725E-1  1.5928839E+5  8.9467068E+2  -6.7395607E+6
+     #References = LogK/DGf: 10bbla/bou; DHf/DHr: Internal calculation; S°: 10bbla/bou; Cp: 10bbla/bou; V°: 97tay;
+
+Hydrotalcite(CO3)
+Mg4Al2(OH)12(CO3):2H2O + 13.000H+ = 2.000Al+3 + 1.000HCO3- + 4.000Mg+2 + 14.000H2O
+     log_k    61.203     
+     delta_h -557.470    #kJ/mol        #Internal calculation
+     -analytic -3.0209635E+3  -4.5809237E-1  1.8727771E+5  1.0863848E+3  -8.6736802E+6
+     #References = LogK/DGf: 10bbla/bou; DHf/DHr: Internal calculation; S°: 10bbla/bou; Cp: 10bbla/bou; V°: 97tay;
+
+Hydroxichloride(Ca)
+CaOHCl + 1.000H+ = 1.000Ca+2 + 1.000Cl- + 1.000H2O
+     log_k    13.195     
+     delta_h  -82.086    #kJ/mol        #Internal calculation
+     -analytic -9.2891866E+2  -1.5120323E-1  5.4580853E+4  3.3845178E+2  -2.9643626E+6
+     #References = LogK/DGf: 97all/dol,06bod/las; DHf/DHr: Internal calculation; S°: 97all/dol,06bod/las; Cp: 97all/dol; V°: Default value;
+
+Hydroxichloride(Ca:13H2O)
+Ca4Cl2(OH)6:13H2O + 6.000H+ = 4.000Ca+2 + 2.000Cl- + 19.000H2O
+     log_k    68.749     
+     delta_h -271.930    #kJ/mol        #82wag/eva
+     -analytic -2.9147407E+3  -3.9689822E-1  1.672024E+5  1.0613318E+3  -7.5711313E+6
+     #References = LogK/DGf: 84har/mol; DHf/DHr: 82wag/eva; S°: Internal calculation; V°: Default value;
+
+Hydroxichloride(Ca:H2O)
+CaCl(OH):H2O + 1.000H+ = 1.000Ca+2 + 1.000Cl- + 2.000H2O
+     log_k    11.353     
+     delta_h  -63.609    #kJ/mol        #Internal calculation
+     -analytic -9.453468E+2  -1.5269202E-1  5.4384447E+4  3.4484186E+2  -2.9752984E+6
+     #References = LogK/DGf: 06bod/las; DHf/DHr: Internal calculation; S°: 06bod/las; Cp: 06bod/las; V°: Default value;
+
+Hydroxichloride(Mg:4H2O)
+Mg2Cl(OH)3:4H2O + 3.000H+ = 1.000Cl- + 2.000Mg+2 + 7.000H2O
+     log_k    26.037     
+     delta_h -154.690    #kJ/mol        #82wag/eva
+     -analytic -1.5369282E+3  -2.1415308E-1  8.9390619E+4  5.555252E+2  -4.2325222E+6
+     #References = LogK/DGf: 84har/mol; DHf/DHr: 82wag/eva; S°: Internal calculation; V°: Default value;
+
+Hydroxyapatite(Natur)
+Ca5(PO4)3(OH) + 7.000H+ = 5.000Ca+2 + 3.000H2PO4- + 1.000H2O
+     log_k    14.336     
+     delta_h -178.396    #kJ/mol        #Internal calculation
+     -analytic -3.0901586E+3  -5.1247394E-1  1.732823E+5  1.1247363E+3  -9.5106697E+6
+     #References = LogK/DGf: 06bla/pia; DHf/DHr: Internal calculation; S°: 71par/wag; Cp: 60kel; V°: 95rob/hem;
+
+I/S(ISCz-1)
+(Ca0.092K0.439)(Si3.562Al0.438)(Al1.732Fe0.04Mg0.255)O10(OH)2 + 7.752H+ + 2.248H2O = 2.170Al+3 + 0.092Ca+2 + 0.029Fe+3 + 0.439K+ + 0.255Mg+2 + 3.562H4SiO4 + 0.011Fe+2
+     log_k    10.949     
+     delta_h -217.166    #kJ/mol        #19gai/bla
+     -analytic -2.494898E+3  -3.5122636E-1  1.5520818E+5  8.8562811E+2  -9.0168998E+6
+     #References = LogK/DGf: Internal calculation; DHf/DHr: 19gai/bla; S°: 19gai/bla; Cp: 19gai/bla; V°: 14bla/gai;
+
+Illite(Al)
+K0.85Al2.85Si3.15O10(OH)2 + 9.400H+ + 0.600H2O = 2.850Al+3 + 0.850K+ + 3.150H4SiO4
+     log_k    13.037     
+     delta_h -259.023    #kJ/mol        #15bla/vie
+     -analytic -2.5573928E+3  -3.6178396E-1  1.6000104E+5  9.0702444E+2  -9.1314491E+6
+     #References = LogK/DGf: Internal calculation; DHf/DHr: 15bla/vie; S°: 15bla/vie; Cp: 15bla/vie; V°: 15bla/vie;
+
+Illite(FeII)
+K0.85Fe0.25Al2.35Si3.4O10(OH)2 + 8.400H+ + 1.600H2O = 2.350Al+3 + 0.250Fe+2 + 0.850K+ + 3.400H4SiO4
+     log_k     9.472     
+     delta_h -208.568    #kJ/mol        #15bla/vie
+     -analytic -2.4766309E+3  -3.437332E-1  1.5468507E+5  8.7765237E+2  -9.0602985E+6
+     #References = LogK/DGf: Internal calculation; DHf/DHr: 15bla/vie; S°: 15bla/vie; Cp: 15bla/vie; V°: 15bla/vie;
+
+Illite(FeIII)
+K0.85Fe0.25Al2.6Si3.15O10(OH)2 + 9.400H+ + 0.600H2O = 2.600Al+3 + 0.250Fe+3 + 0.850K+ + 3.150H4SiO4
+     log_k    12.382     
+     delta_h -254.933    #kJ/mol        #15bla/vie
+     -analytic -2.5612909E+3  -3.617655E-1  1.5998574E+5  9.0836875E+2  -9.1347162E+6
+     #References = LogK/DGf: Internal calculation; DHf/DHr: 15bla/vie; S°: 15bla/vie; Cp: 15bla/vie; V°: 15bla/vie;
+
+Illite(IMt2)
+(Na0.044K0.762)(Si3.387Al0.613)(Al1.427Fe0.376Mg0.241)O10(OH)2 + 8.452H+ + 1.548H2O = 2.040Al+3 + 0.292Fe+3 + 0.762K+ + 0.241Mg+2 + 0.044Na+ + 3.387H4SiO4 + 0.084Fe+2
+     log_k    11.538     
+     delta_h -222.904    #kJ/mol        #12gai/bla
+     -analytic -2.498976E+3  -3.5351343E-1  1.5505023E+5  8.8765243E+2  -8.939547E+6
+     #References = LogK/DGf: Internal calculation; DHf/DHr: 12gai/bla; S°: 12gai/bla; Cp: 12gai/bla; V°: 12gai/bla;
+
+Illite(Mg)
+K0.85Mg0.25Al2.35Si3.4O10(OH)2 + 8.400H+ + 1.600H2O = 2.350Al+3 + 0.850K+ + 0.250Mg+2 + 3.400H4SiO4
+     log_k    11.027     
+     delta_h -217.718    #kJ/mol        #15bla/vie
+     -analytic -2.4845922E+3  -3.4448304E-1  1.5560095E+5  8.8044462E+2  -9.08168E+6
+     #References = LogK/DGf: Internal calculation; DHf/DHr: 15bla/vie; S°: 15bla/vie; Cp: 15bla/vie; V°: 15bla/vie;
+
+Ilmenite
+FeTiO3 + 2.000H+ + 1.000H2O = 1.000Fe+2 + 1.000Ti(OH)4
+     log_k     1.816     
+     delta_h  -87.445    #kJ/mol        #Internal calculation
+     -analytic -7.7719505E+2  -8.1479565E-2  4.34898E+4  2.7302259E+2  -1.612373E+6
+     #References = LogK/DGf: 95rob/hem; DHf/DHr: Internal calculation; S°: 95rob/hem; Cp: 95rob/hem; V°: 95rob/hem;
+
+Imogolite
+Al2SiO3(OH)4 + 6.000H+ = 2.000Al+3 + 1.000H4SiO4 + 3.000H2O
+     log_k    13.083     
+     delta_h -203.551    #kJ/mol        #82far/fra
+     -analytic -1.4344023E+3  -2.0160715E-1  8.8284887E+4  5.0966175E+2  -4.4126001E+6
+     #References = LogK/DGf: 96su/har; DHf/DHr: 82far/fra; S°: Internal calculation; V°: 90rob/cam;
+
+Jacobsite
+Mn(FeO2)2 + 8.000H+ = 2.000Fe+3 + 1.000Mn+2 + 4.000H2O
+     log_k    15.742     
+     delta_h -236.318    #kJ/mol        #73bar/kna
+     -analytic -1.3488025E+3  -2.1350724E-1  8.1033524E+4  4.8425566E+2  -3.719726E+6
+     #References = LogK/DGf: Internal calculation; DHf/DHr: 73bar/kna; S°: 73bar/kna; Cp: 73bar/kna; V°: 73bar/kna;
+
+Jadeite
+NaAl(SiO3)2 + 4.000H+ + 2.000H2O = 1.000Al+3 + 1.000Na+ + 2.000H4SiO4
+     log_k     7.561     
+     delta_h  -95.502    #kJ/mol        #95rob/hem
+     -analytic -1.3237509E+3  -1.8118316E-1  8.2628986E+4  4.7016122E+2  -4.9060741E+6
+     #References = LogK/DGf: Internal calculation; DHf/DHr: 95rob/hem; S°: 95rob/hem; Cp: 95rob/hem; V°: 78hel/del;
+
+Jaffeite
+Ca6(Si2O7)(OH)6 + 12.000H+ = 6.000Ca+2 + 2.000H4SiO4 + 5.000H2O
+     log_k   114.074     
+     delta_h -632.100    #kJ/mol        #10abla/bou
+     -analytic -2.4008904E+3  -3.4132185E-1  1.6681355E+5  8.6659708E+2  -7.7429258E+6
+     #References = LogK/DGf: 10abla/bou; DHf/DHr: 10abla/bou; S°: Internal calculation; Cp: 10abla/bou; V°: 95ant/bid;
+
+Jarosite(Ag)
+AgFe3(SO4)2(OH)6 + 6.000H+ = 1.000Ag+ + 3.000Fe+3 + 2.000SO4-2 + 6.000H2O
+     log_k   -11.577     
+     #References = LogK/DGf: 75kas/bor;
+     #References = LogK/DGf: 75kas/bor; V°: Default value;
+
+Jarosite(Cr)
+KFe3(CrO4)2(OH)6 + 6.000H+ = 2.000CrO4-2 + 3.000Fe+3 + 1.000K+ + 6.000H2O
+     log_k   -17.945     
+     delta_h -109.620    #kJ/mol        #96bbar/pal
+     -analytic -4.4406545E+3  -6.8309073E-1  2.4349472E+5  1.6013376E+3  -1.3575565E+7
+     #References = LogK/DGf: Internal calculation; DHf/DHr: 96bbar/pal; S°: 96bbar/pal; V°: Default value;
+
+Jarosite(H)
+(H3O)Fe3(SO4)2(OH)6 + 5.000H+ = 3.000Fe+3 + 2.000SO4-2 + 7.000H2O
+     log_k    -5.139     
+     delta_h -196.290    #kJ/mol        #04maj/ste
+     -analytic -4.2610817E+3  -6.8268613E-1  2.3808458E+5  1.5398661E+3  -1.3276429E+7
+     #References = LogK/DGf: Internal calculation; DHf/DHr: 04maj/ste; S°: 04maj/ste; Cp: 04maj/ste; V°: 90rob/cam;
+
+Jarosite(K)
+KFe3(SO4)2(OH)6 + 6.000H+ = 3.000Fe+3 + 1.000K+ + 2.000SO4-2 + 6.000H2O
+     log_k   -10.994     
+     delta_h -103.200    #kJ/mol        #03dro/nav
+     -analytic -4.1989081E+3  -6.8049573E-1  2.3005389E+5  1.5222608E+3  -1.3114957E+7
+     #References = LogK/DGf: 96abar/pal; DHf/DHr: 03dro/nav; S°: Internal calculation; Cp: 03dro/nav; V°: 76men/sab;
+
+Jarosite(Na)
+NaFe3(SO4)2(OH)6 + 6.000H+ = 3.000Fe+3 + 1.000Na+ + 2.000SO4-2 + 6.000H2O
+     log_k     6.738     
+     delta_h -247.900    #kJ/mol        #93sto
+     -analytic -4.2650991E+3  -6.8697004E-1  2.4071922E+5  1.5431623E+3  -1.3260549E+7
+     #References = LogK/DGf: Internal calculation; DHf/DHr: 93sto; S°: 93sto; Cp: 93sto; V°: 08bas/pet;
+
+Jarosite(NH4)
+NH4Fe3(SO4)2(OH)6 + 5.000H+ = 3.000Fe+3 + 1.000NH3 + 2.000SO4-2 + 6.000H2O
+     log_k   -19.022     
+     #References = LogK/DGf: 75kas/bor;
+     #References = LogK/DGf: 75kas/bor; V°: Default value;
+
+Jarosite(Pb)
+Pb0.5Fe3(SO4)2(OH)6 + 6.000H+ = 3.000Fe+3 + 0.500Pb+2 + 2.000SO4-2 + 6.000H2O
+     log_k   -11.448     
+     #References = LogK/DGf: 75kas/bor;
+     #References = LogK/DGf: 75kas/bor; V°: Default value;
+
+Jennite
+Ca9Si6H22O32 + 18.000H+ = 9.000Ca+2 + 6.000H4SiO4 + 8.000H2O
+     log_k   147.338     
+     delta_h -737.766    #kJ/mol        #10abla/bou
+     -analytic -4.8419783E+3  -6.4881272E-1  3.1938387E+5  1.7385166E+3  -1.6916851E+7
+     #References = LogK/DGf: 10abla/bou; DHf/DHr: 10abla/bou; S°: Internal calculation; Cp: 10abla/bou; V°: 92tay;
+
+K(element)
+K + 0.250O2 + 1.000H+ = 1.000K+ + 0.500H2O
+     log_k    70.991     
+     delta_h -392.022    #kJ/mol        #By convention
+     -analytic -1.03379E+2  -1.4987856E-2  2.6916111E+4  3.7746555E+1  -4.302278E+5
+     #References = S°: 89cox/wag; Cp: 89cox/wag; V°: 95rob/hem;
+
+K2CO3
+K2CO3 + 1.000H+ = 1.000HCO3- + 2.000K+
+     log_k    15.735     
+     delta_h  -46.500    #kJ/mol        #74nau/ryz
+     -analytic -7.255422E+2  -1.1522261E-1  4.2944247E+4  2.6626971E+2  -2.4243081E+6
+     #References = LogK/DGf: Internal calculation; DHf/DHr: 74nau/ryz; S°: 74nau/ryz; Cp: 74nau/ryz; V°: 94pan;
+
+K2O
+K2O + 2.000H+ = 2.000K+ + 1.000H2O
+     log_k    84.106     
+     delta_h -426.940    #kJ/mol        #98cha
+     -analytic -1.5056958E+2  -2.16898E-2  3.1266668E+4  5.7417117E+1  -5.1573238E+5
+     #References = LogK/DGf: Internal calculation; DHf/DHr: 98cha; S°: 98cha; Cp: 98cha; V°: 95rob/hem;
+
+K2SO4.FeSO4:6H2O
+K2Fe(SO4)2:6H2O = 1.000Fe+2 + 2.000K+ + 2.000SO4-2 + 6.000H2O
+     log_k    -4.604     
+     delta_h  152.806    #kJ/mol        #Internal calculation
+     -analytic -3.4430373E+3  -5.1582216E-1  1.817216E+5  1.2548949E+3  -1.0882961E+7
+     #References = LogK/DGf: 04chr; DHf/DHr: Internal calculation; S°: 78hel/del; V°: Default value;
+
+Kainite
+KMgClSO4:3H2O = 1.000Cl- + 1.000K+ + 1.000Mg+2 + 1.000SO4-2 + 3.000H2O
+     log_k    -0.187     
+     delta_h  -12.950    #kJ/mol        #82wag/eva
+     -analytic -2.5347833E+3  -3.8461077E-1  1.3926246E+5  9.183606E+2  -8.0220997E+6
+     #References = LogK/DGf: 84har/mol; DHf/DHr: 82wag/eva; S°: Internal calculation; V°: 95rob/hem;
+
+Kalicinite
+KHCO3 = 1.000HCO3- + 1.000K+
+     log_k     0.267     
+     delta_h  20.250     #kJ/mol        #74nau/ryz
+     -analytic -6.4282153E+2  -1.0327296E-1  3.462817E+4  2.351581E+2  -2.1465517E+6
+     #References = LogK/DGf: 84har/mol; DHf/DHr: 74nau/ryz; S°: Internal calculation; Cp: 74nau/ryz; V°: 90rob/cam;
+
+Kalsilite(alpha)
+K(AlSi)O4 + 4.000H+ = 1.000Al+3 + 1.000K+ + 1.000H4SiO4
+     log_k    11.208     
+     delta_h -118.038    #kJ/mol        #78hel/del
+     -analytic -9.1768479E+2  -1.3338074E-1  5.8042569E+4  3.2728043E+2  -3.1868141E+6
+     #References = LogK/DGf: Internal calculation; DHf/DHr: 78hel/del; S°: 78hel/del; Cp: 78hel/del; V°: 78hel/del;
+
+Kalsilite(beta)
+K(AlSi)O4 + 4.000H+ = 1.000Al+3 + 1.000K+ + 1.000H4SiO4
+     log_k    10.639     
+     #delta_h   0.000     #kJ/mol        
+     -analytic -8.9890404E+2  -1.3148378E-1  5.715201E+4  3.2070339E+2  -3.2449468E+6
+     #References = LogK/DGf: Internal calculation; V°: Default value;
+
+Kaolinite
+Al2Si2O5(OH)4 + 6.000H+ = 2.000Al+3 + 2.000H4SiO4 + 1.000H2O
+     log_k     6.483     
+     delta_h -165.052    #kJ/mol        #01fia/nav
+     -analytic -1.6614047E+3  -2.40262E-1  1.0202166E+5  5.9067962E+2  -5.7121776E+6
+     #References = LogK/DGf: Internal calculation; DHf/DHr: 01fia/nav; S°: 91rob/hem; Cp: 91rob/hem; V°: 95rob/hem;
+
+KatoiteSi1
+Ca3Al2(SiO4)1(OH)8 + 12.000H+ = 2.000Al+3 + 3.000Ca+2 + 1.000H4SiO4 + 8.000H2O
+     log_k    71.168     
+     delta_h -543.405    #kJ/mol        #Internal calculation
+     -analytic -2.1445204E+3  -3.249761E-1  1.4263205E+5  7.7064419E+2  -6.4642286E+6
+     #References = LogK/DGf: 10bbla/bou; DHf/DHr: Internal calculation; S°: 10bbla/bou; Cp: 10bbla/bou; V°: 10bbla/bou;
+
+KCl.MgCl2:6H2O
+KMgCl3:6H2O = 3.000Cl- + 1.000K+ + 1.000Mg+2 + 6.000H2O
+     log_k     4.396     
+     #References = LogK/DGf: 93bal/chr;
+     #References = LogK/DGf: 93bal/chr; V°: 78hel/del;
+
+KH2PO4
+KH2PO4 = 1.000K+ + 1.000H2PO4-
+     log_k     0.278     
+     delta_h  15.960     #kJ/mol        #74nau/ryz
+     -analytic -6.8356114E+2  -1.1018854E-1  3.6862322E+4  2.4991456E+2  -2.2527724E+6
+     #References = LogK/DGf: Internal calculation; DHf/DHr: 74nau/ryz; S°: 74nau/ryz; Cp: 74nau/ryz; V°: Default value;
+
+Kieserite
+MgSO4:H2O = 1.000Mg+2 + 1.000SO4-2 + 1.000H2O
+     log_k    -0.119     
+     delta_h  -51.464    #kJ/mol        #Internal calculation
+     -analytic -1.6964548E+3  -2.6749876E-1  9.5983219E+4  6.1318774E+2  -5.6120063E+6
+     #References = LogK/DGf: 84har/mol; DHf/DHr: Internal calculation; S°: 74nau/ryz; Cp: 74nau/ryz; V°: 63wyc;
+
+Kornelite
+Fe2(SO4)3:7H2O = 2.000Fe+3 + 3.000SO4-2 + 7.000H2O
+     log_k    -7.869     
+     delta_h -134.630    #kJ/mol        #02hem/sea
+     -analytic -5.2076569E+3  -7.9238988E-1  2.8984213E+5  1.8785041E+3  -1.6385922E+7
+     #References = LogK/DGf: Internal calculation; DHf/DHr: 02hem/sea; S°: 02hem/sea; V°: 90rob/cam;
+
+Krausite(Cr)
+KFe(CrO4)2:2H2O = 2.000CrO4-2 + 1.000Fe+3 + 1.000K+ + 2.000H2O
+     log_k   -19.388     
+     delta_h  27.540     #kJ/mol        #98bar/pal
+     -analytic -3.1373224E+3  -5.184778E-1  1.7153076E+5  1.1385318E+3  -1.0669098E+7
+     #References = LogK/DGf: 98bar/pal; DHf/DHr: 98bar/pal; S°: Internal calculation; Cp: 98bar/pal; V°: Default value;
+
+Kyanite
+Al2SiO5 + 6.000H+ = 2.000Al+3 + 1.000H4SiO4 + 1.000H2O
+     log_k    15.936     
+     delta_h -240.322    #kJ/mol        #Internal calculation
+     -analytic -1.3447799E+3  -2.0581745E-1  8.5324148E+4  4.7877192E+2  -4.3369481E+6
+     #References = LogK/DGf: 78hel/del; DHf/DHr: Internal calculation; S°: 78hel/del; Cp: 78hel/del; V°: 78hel/del;
+
+La2O3glass
+La2O3 + 6.000H+ = 2.000La+3 + 3.000H2O
+     log_k    78.618     
+     #References = LogK/DGf: 92plo/wic;
+     #References = LogK/DGf: 92plo/wic; V°: Default value;
+
+Lammuchangite
+TlAl(SO4)2:12H2O = 1.000Al+3 + 2.000SO4-2 + 1.000Tl+ + 12.000H2O
+     log_k   -16.486     
+     delta_h  37.510     #kJ/mol        #09xio
+     -analytic -3.1907615E+3  -5.0111308E-1  1.7407477E+5  1.1553265E+3  -1.057366E+7
+     #References = LogK/DGf: Internal calculation; DHf/DHr: 09xio; S°: 09xio; Cp: 84pan/stu; V°: 84pan/stu;
+
+Lanarkite
+Pb2SO5 + 2.000H+ = 2.000Pb+2 + 1.000SO4-2 + 1.000H2O
+     log_k     2.631     
+     delta_h  -39.234    #kJ/mol        #Internal calculation
+     -analytic -1.9815301E+3  -3.0530151E-1  1.1138299E+5  7.1720646E+2  -6.4958171E+6
+     #References = LogK/DGf: 74nau/ryz; DHf/DHr: Internal calculation; S°: 74nau/ryz; V°: 74nau/ryz;
+
+Langite
+Cu4SO4(OH)6:H2O + 6.000H+ = 4.000Cu+2 + 1.000SO4-2 + 7.000H2O
+     log_k    17.496     
+     delta_h -163.966    #kJ/mol        #Internal calculation
+     -analytic -2.6805273E+3  -4.1268217E-1  1.5291727E+5  9.7032402E+2  -8.2516388E+6
+     #References = LogK/DGf: 00pui; DHf/DHr: Internal calculation; S°: 00pui; Cp: 00pui; V°: 90rob/cam;
+
+Lansfordite
+MgCO3:5H2O + 1.000H+ = 1.000HCO3- + 1.000Mg+2 + 5.000H2O
+     log_k     5.293     
+     delta_h  -11.810    #kJ/mol        #99kon/kon
+     -analytic -1.0339782E+3  -1.3957008E-1  5.5526821E+4  3.7431693E+2  -2.8069366E+6
+     #References = LogK/DGf: Internal calculation; DHf/DHr: 99kon/kon; S°: 99kon/kon; V°: 63wyc;
+
+Larnite(alpha)
+Ca2SiO4 + 4.000H+ = 2.000Ca+2 + 1.000H4SiO4
+     log_k    39.044     
+     delta_h -238.161    #kJ/mol        #95rob/hem
+     -analytic -8.9908942E+2  -1.301379E-1  6.3335055E+4  3.2296168E+2  -3.0793446E+6
+     #References = LogK/DGf: Internal calculation; DHf/DHr: 95rob/hem; S°: 78hel/del,60kel; Cp: 78hel/del,60kel; V°: 78hel/del,60kel;
+
+Larnite(beta)
+Ca2SiO4 + 4.000H+ = 2.000Ca+2 + 1.000H4SiO4
+     log_k    39.322     
+     #delta_h   0.000     #kJ/mol        
+     -analytic -9.0365527E+2  -1.3027777E-1  6.4015139E+4  3.243254E+2  -3.1477489E+6
+     #References = LogK/DGf: Internal calculation; V°: Default value;
+
+Larnite(gamma)
+Ca2SiO4 + 4.000H+ = 2.000Ca+2 + 1.000H4SiO4
+     log_k    41.444     
+     #delta_h   0.000     #kJ/mol        
+     -analytic -8.7896206E+2  -1.2907359E-1  6.3430487E+4  3.1585123E+2  -3.1477489E+6
+     #References = LogK/DGf: Internal calculation; V°: Default value;
+
+Laumontite
+Ca(Al2Si4)O12:4H2O + 8.000H+ = 2.000Al+3 + 1.000Ca+2 + 4.000H4SiO4
+     log_k    11.695     
+     delta_h -204.244    #kJ/mol        #96kis/nav
+     -analytic -2.6447429E+3  -3.6684244E-1  1.6419074E+5  9.3900001E+2  -9.6343473E+6
+     #References = LogK/DGf: Internal calculation; DHf/DHr: 96kis/nav; S°: 09bla; Cp: 10vie; V°: 97coo/alb;
+
+Laurelite
+PbF2 = 2.000F- + 1.000Pb+2
+     log_k    -7.522     
+     delta_h   6.530     #kJ/mol        #98cha
+     -analytic -1.6567757E+3  -2.6526991E-1  9.0348124E+4  6.0072066E+2  -5.4339707E+6
+     #References = LogK/DGf: Internal calculation; DHf/DHr: 98cha; S°: 98cha; Cp: 98cha; V°: 84pan;
+
+Laurionite
+PbClOH + 1.000H+ = 1.000Cl- + 1.000Pb+2 + 1.000H2O
+     log_k     0.621     
+     delta_h   6.285     #kJ/mol        #Internal calculation
+     -analytic -9.4122516E+2  -1.4578714E-1  5.1245015E+4  3.4241021E+2  -3.0077762E+6
+     #References = LogK/DGf: 99lot/och; DHf/DHr: Internal calculation; S°: 78ric/nri; V°: 90rob/cam;
+
+Laurite
+RuS2 + 0.750H2O = 1.000Ru+2 + 1.500HS- + 0.250S2O3-2
+     log_k   -70.817     
+     delta_h  373.889    #kJ/mol        #Internal calculation
+     -analytic -1.5922392E+3  -2.5764375E-1  6.7489717E+4  5.7815639E+2  -5.2209877E+6
+     #References = LogK/DGf: 98sas/sho; DHf/DHr: Internal calculation; S°: 98sas/sho; Cp: 98sas/sho; V°: 98sas/sho;
+
+Leonhardtite
+MgSO4:4H2O = 1.000Mg+2 + 1.000SO4-2 + 4.000H2O
+     log_k    -0.886     
+     delta_h  -24.030    #kJ/mol        #74nau/ryz
+     -analytic -1.8009396E+3  -2.6450971E-1  9.9216758E+4  6.5010323E+2  -5.5554353E+6
+     #References = LogK/DGf: 80har/wea; DHf/DHr: 74nau/ryz; S°: Internal calculation; V°: 95rob/hem;
+
+Leonite
+K2Mg(SO4)2:4H2O = 2.000K+ + 1.000Mg+2 + 2.000SO4-2 + 4.000H2O
+     log_k    -3.976     
+     delta_h  15.290     #kJ/mol        #74nau/ryz
+     -analytic -3.3213159E+3  -4.9919289E-1  1.8191661E+5  1.2025484E+3  -1.0632072E+7
+     #References = LogK/DGf: 84har/mol; DHf/DHr: 74nau/ryz; S°: Internal calculation; V°: 63wyc;
+
+Lepidocrocite
+FeOOH + 3.000H+ = 1.000Fe+3 + 2.000H2O
+     log_k     1.849     
+     delta_h  -71.260    #kJ/mol        #03maj/gre
+     -analytic -4.7832566E+2  -7.6621598E-2  2.7558432E+4  1.7164011E+2  -1.2555405E+6
+     #References = LogK/DGf: Internal calculation; DHf/DHr: 03maj/gre; S°: 03maj/gre; Cp: 03maj/gre; V°: 63wyc;
+
+Libenthenite
+Cu2PO4OH + 3.000H+ = 2.000Cu+2 + 1.000H2PO4- + 1.000H2O
+     log_k     6.872     
+     #References = LogK/DGf: 84nri;
+     #References = LogK/DGf: 84nri; V°: 63wyc;
+
+Lime
+CaO + 2.000H+ = 1.000Ca+2 + 1.000H2O
+     log_k    32.701     
+     delta_h -193.910    #kJ/mol        #89cox/wag
+     -analytic -2.8484757E+2  -4.5719864E-2  2.4808995E+4  1.0380296E+2  -7.8972712E+5
+     #References = LogK/DGf: Internal calculation; DHf/DHr: 89cox/wag; S°: 89cox/wag; Cp: 89cox/wag; V°: 95rob/hem;
+
+Linnaeite
+Co3S4 + 2.000H+ + 0.750H2O = 3.000Co+2 + 3.500HS- + 0.250S2O3-2
+     log_k   -49.969     
+     delta_h  195.951    #kJ/mol        #95rob/hem
+     -analytic -3.5226763E+3  -5.6829546E-1  1.8101478E+5  1.2781825E+3  -1.1357129E+7
+     #References = LogK/DGf: Internal calculation; DHf/DHr: 95rob/hem; S°: 95rob/hem; Cp: 87pan/mah; V°: 95rob/hem;
+
+Litharge
+PbO + 2.000H+ = 1.000Pb+2 + 1.000H2O
+     log_k    12.632     
+     delta_h  -65.501    #kJ/mol        #98cha
+     -analytic -3.7745355E+2  -6.0261596E-2  2.3503756E+4  1.3816402E+2  -1.1251442E+6
+     #References = LogK/DGf: Internal calculation; DHf/DHr: 98cha; S°: 98cha; Cp: 98cha; V°: 97asho/sas;
+
+Lizardite
+Mg3Si2O5(OH)4 + 6.000H+ = 3.000Mg+2 + 2.000H4SiO4 + 1.000H2O
+     log_k    33.093     
+     delta_h -242.552    #kJ/mol        #04eva
+     -analytic -1.8045338E+3  -2.475614E-1  1.1546724E+5  6.4405193E+2  -6.1786442E+6
+     #References = LogK/DGf: Internal calculation; DHf/DHr: 04eva; S°: 04eva; Cp: 95rob/hem; V°: 95rob/hem;
+
+Loellingite
+FeAs2 + 2.000H+ + 2.000H2O = 2.000AsH3 + 1.000Fe+2 + 1.000O2
+     log_k  -119.078     
+     delta_h  691.640    #kJ/mol        #Internal calculation
+     -analytic 1.8913297E+2  2.9442437E-2  -5.0784902E+4  -6.5254355E+1  1.3166945E+6
+     #References = LogK/DGf: 08per/pok; DHf/DHr: Internal calculation; S°: 08per/pok; Cp: 08per/pok; V°: 08per/pok;
+
+Mackinawite
+FeS + 1.000H+ = 1.000Fe+2 + 1.000HS-
+     log_k    -3.540     
+     delta_h  -10.805    #kJ/mol        #Internal calculation
+     -analytic -9.7649376E+2  -1.5351306E-1  5.3325155E+4  3.5339847E+2  -3.0749343E+6
+     #References = LogK/DGf: 08bla; DHf/DHr: Internal calculation; S°: 08bla; V°: 63wyc;
+
+Maghemite(disordered)
+Fe2O3 + 6.000H+ = 2.000Fe+3 + 3.000H2O
+     log_k     2.840     
+     delta_h -147.390    #kJ/mol        #03maj/gre
+     -analytic -9.4710744E+2  -1.5337346E-1  5.4980194E+4  3.3936381E+2  -2.5301239E+6
+     #References = LogK/DGf: Internal calculation; DHf/DHr: 03maj/gre; S°: 03maj/gre; Cp: 03maj/gre; V°: 63wyc;
+
+Magnesiochromite
+MgCr2O4 + 8.000H+ = 2.000Cr+3 + 1.000Mg+2 + 4.000H2O
+     log_k    22.180     
+     delta_h -307.720    #kJ/mol        #95rob/hem
+     -analytic -1.3851604E+3  -2.1817938E-1  8.6553199E+4  4.9517316E+2  -3.8387458E+6
+     #References = LogK/DGf: Internal calculation; DHf/DHr: 95rob/hem; S°: 95rob/hem; Cp: 95rob/hem; V°: 95rob/hem;
+
+Magnesioferrite
+MgFe2O4 + 8.000H+ = 2.000Fe+3 + 1.000Mg+2 + 4.000H2O
+     log_k    19.257     
+     delta_h -270.279    #kJ/mol        #73bar/kna
+     -analytic -1.3893653E+3  -2.1583905E-1  8.541145E+4  4.9718785E+2  -3.8896199E+6
+     #References = LogK/DGf: Internal calculation; DHf/DHr: 73bar/kna; S°: 73bar/kna; Cp: 73bar/kna; V°: 73bar/kna;
+
+Magnesite(Natur)
+MgCO3 + 1.000H+ = 1.000HCO3- + 1.000Mg+2
+     log_k     1.415     
+     delta_h  -38.990    #kJ/mol        #99kon/kon
+     -analytic -9.327102E+2  -1.4911589E-1  5.208943E+4  3.380952E+2  -2.9085567E+6
+     #References = LogK/DGf: Internal calculation; DHf/DHr: 99kon/kon; S°: 99kon/kon; Cp: 95rob/hem; V°: 78hel/del;
+
+Magnesite(Synth)
+MgCO3 + 1.000H+ = 1.000HCO3- + 1.000Mg+2
+     log_k     2.227     
+     delta_h  -43.630    #kJ/mol        #95rob/hem
+     -analytic -9.3271072E+2  -1.4911589E-1  5.2331793E+4  3.380952E+2  -2.9085567E+6
+     #References = LogK/DGf: Internal calculation; DHf/DHr: 95rob/hem; S°: 95rob/hem; Cp: 95rob/hem; V°: 78hel/del;
+
+Magnetite
+Fe3O4 + 8.000H+ = 2.000Fe+3 + 1.000Fe+2 + 4.000H2O
+     log_k    10.362     
+     delta_h -215.594    #kJ/mol        #90hem
+     -analytic -1.3520774E+3  -2.1498134E-1  8.0017747E+4  4.8502632E+2  -3.7344997E+6
+     #References = LogK/DGf: Internal calculation; DHf/DHr: 90hem; S°: 90hem; Cp: 90hem; V°: 78hel/del;
+
+Magnetite(am)
+Fe3O4 + 8.000H+ = 2.000Fe+3 + 1.000Fe+2 + 4.000H2O
+     log_k    14.594     
+     delta_h -239.752    #kJ/mol        #Internal calculation
+     -analytic -1.3520774E+3  -2.1498134E-1  8.127961E+4  4.8502632E+2  -3.7344997E+6
+     #References = LogK/DGf: 98bre/lin; DHf/DHr: Internal calculation; S°: 90hem; Cp: 90hem; V°: 78hel/del;
+
+Malachite
+Cu2(OH)2(CO3) + 3.000H+ = 1.000HCO3- + 2.000Cu+2 + 2.000H2O
+     log_k     5.172     
+     delta_h  -65.926    #kJ/mol        #Internal calculation
+     -analytic -1.2854962E+3  -2.0294982E-1  7.1071353E+4  4.6679919E+2  -3.7567222E+6
+     #References = LogK/DGf: 07pow/bro; DHf/DHr: Internal calculation; S°: 00pui; Cp: 00pui; V°: 78hel/del;
+
+Manganosite
+MnO + 2.000H+ = 1.000Mn+2 + 1.000H2O
+     log_k    18.357     
+     delta_h -121.934    #kJ/mol        #Internal calculation
+     -analytic -3.2766336E+2  -5.056928E-2  2.3347901E+4  1.1844095E+2  -9.1431959E+5
+     #References = LogK/DGf: 78hel/del,82wag/eva; DHf/DHr: Internal calculation; S°: 78hel/del,82wag/eva; Cp: 78hel/del,82wag/eva; V°: 78hel/del,82wag/eva;
+
+Mansfieldite
+AlAsO4:2H2O + 2.000H+ = 1.000Al+3 + 1.000H2AsO4- + 2.000H2O
+     log_k    -2.738     
+     #References = LogK/DGf: 01gas/aza;
+     #References = LogK/DGf: 01gas/aza; V°: 00bla/bid;
+
+Marcassite
+FeS2 + 0.750H2O = 1.000Fe+2 + 1.500HS- + 0.250S2O3-2
+     log_k   -22.862     
+     delta_h  103.451    #kJ/mol        #76gro/wes
+     -analytic -1.5907157E+3  -2.5758554E-1  8.1459617E+4  5.7789197E+2  -5.2020274E+6
+     #References = LogK/DGf: Internal calculation; DHf/DHr: 76gro/wes; S°: 76gro/wes; Cp: 95rob/hem; V°: 95rob/hem;
+
+Margarite
+CaAl2(Al2Si2)O10(OH)2 + 14.000H+ = 4.000Al+3 + 1.000Ca+2 + 2.000H4SiO4 + 4.000H2O
+     log_k    37.000     
+     delta_h -513.642    #kJ/mol        #95rob/hem
+     -analytic -2.9900115E+3  -4.5742401E-1  1.8786785E+5  1.0668773E+3  -9.4793863E+6
+     #References = LogK/DGf: Internal calculation; DHf/DHr: 95rob/hem; S°: 95rob/hem; Cp: 95rob/hem; V°: 95rob/hem;
+
+Massicot
+PbO + 2.000H+ = 1.000Pb+2 + 1.000H2O
+     log_k    12.744     
+     delta_h  -66.848    #kJ/mol        #98cha
+     -analytic -3.6351679E+2  -5.7235197E-2  2.2991772E+4  1.327999E+2  -1.1017698E+6
+     #References = LogK/DGf: Internal calculation; DHf/DHr: 98cha; S°: 98cha; Cp: 98cha; V°: 97asho/sas;
+
+Melanothallite
+CuCl2 = 1.000Cu+2 + 2.000Cl-
+     log_k     3.730     
+     delta_h  -48.709    #kJ/mol        #Internal calculation
+     -analytic -1.5642954E+3  -2.5355582E-1  8.7639599E+4  5.6848225E+2  -5.0663809E+6
+     #References = LogK/DGf: 00pui; DHf/DHr: Internal calculation; S°: 98cha; Cp: 98cha; V°: 84pan/stu;
+
+Melanterite
+FeSO4:7H2O = 1.000Fe+2 + 1.000SO4-2 + 7.000H2O
+     log_k    -2.312     
+     delta_h  12.450     #kJ/mol        #95par/kho
+     -analytic -1.8027011E+3  -2.5441513E-1  9.6927317E+4  6.5116352E+2  -5.3437468E+6
+     #References = LogK/DGf: Internal calculation; DHf/DHr: 95par/kho; S°: 95par/kho; V°: 95rob/hem;
+
+Mercallite
+KHSO4 = 1.000K+ + 1.000SO4-2 + 1.000H+
+     log_k    -1.400     
+     delta_h  -0.590     #kJ/mol        #74nau/ryz
+     -analytic -1.38445E+3  -2.2459036E-1  7.7601709E+4  5.0277305E+2  -4.8309052E+6
+     #References = LogK/DGf: 84har/mol; DHf/DHr: 74nau/ryz; S°: Internal calculation; Cp: 74nau/ryz; V°: 63wyc;
+
+Merlinoite(K)
+K1.04Al1.04Si1.96O6:1.69H2O + 4.160H+ + 0.150H2O = 1.040Al+3 + 1.040K+ + 1.960H4SiO4
+     log_k     9.484     
+     delta_h -101.054    #kJ/mol        #09bla
+     -analytic -1.2577118E+3  -1.6847568E-1  7.978458E+4  4.4582039E+2  -4.74026E+6
+     #References = LogK/DGf: Internal calculation; DHf/DHr: 09bla; S°: 09bla; Cp: 09bla; V°: 97coo/alb;
+
+Merlinoite(Na)
+Na1.04Al1.04Si1.96O6:2.27H2O + 4.160H+ = 1.040Al+3 + 1.040Na+ + 1.960H4SiO4 + 0.430H2O
+     log_k    10.301     
+     delta_h -110.734    #kJ/mol        #09bla
+     -analytic -1.3169697E+3  -1.7554408E-1  8.3524532E+4  4.6666888E+2  -4.9135999E+6
+     #References = LogK/DGf: Internal calculation; DHf/DHr: 09bla; S°: 09bla; Cp: 09bla; V°: 97coo/alb;
+
+Merwinite
+Ca3Mg(SiO4)2 + 8.000H+ = 3.000Ca+2 + 1.000Mg+2 + 2.000H4SiO4
+     log_k    69.285     
+     delta_h -449.547    #kJ/mol        #Internal calculation
+     -analytic -1.8969057E+3  -2.7166913E-1  1.3072527E+5  6.7957207E+2  -6.4734374E+6
+     #References = LogK/DGf: 78hel/del,92ajoh; DHf/DHr: Internal calculation; S°: 78hel/del,92ajoh; Cp: 78hel/del,92ajoh; V°: 78hel/del,92ajoh;
+
+Metacinnabar
+HgS + 0.375H2O = 0.500Hg2+2 + 0.750HS- + 0.125S2O3-2
+     log_k   -26.850     
+     delta_h  146.269    #kJ/mol        #Internal calculation
+     -analytic -7.4104658E+2  -1.1971387E-1  3.278079E+4  2.6955896E+2  -2.405793E+6
+     #References = LogK/DGf: 78hel/del; DHf/DHr: Internal calculation; S°: 78hel/del; Cp: 78hel/del; V°: 78hel/del;
+
+Mg(element)
+Mg + 0.500O2 + 2.000H+ = 1.000Mg+2 + 1.000H2O
+     log_k   122.773     
+     delta_h -746.763    #kJ/mol        #89cox/wag
+     -analytic -4.3311436E+2  -6.6018737E-2  6.2651382E+4  1.5416155E+2  -1.4245392E+6
+     #References = S°: 89cox/wag; Cp: 89cox/wag; V°: 95rob/hem;
+
+Mg3(PO4)2:22H2O
+Mg3(PO4)2:22H2O + 4.000H+ = 3.000Mg+2 + 2.000H2PO4- + 22.000H2O
+     log_k    16.022     
+     #References = LogK/DGf: 63tay/fra;
+     #References = LogK/DGf: 63tay/fra; V°: 63wyc;
+
+MgCl2.FeCl2:8H2O
+MgFeCl4:8H2O = 4.000Cl- + 1.000Fe+2 + 1.000Mg+2 + 8.000H2O
+     log_k     8.598     
+     #References = LogK/DGf: 04chr;
+     #References = LogK/DGf: 04chr; V°: Default value;
+
+MgHPO4
+MgHPO4 + 1.000H+ = 1.000Mg+2 + 1.000H2PO4-
+     log_k    -5.815     
+     #References = LogK/DGf: 70web/rac;
+     #References = LogK/DGf: 70web/rac; V°: Default value;
+
+MgSO4
+MgSO4 = 1.000Mg+2 + 1.000SO4-2
+     log_k     9.104     
+     delta_h -114.550    #kJ/mol        #98cha
+     -analytic -1.6958699E+3  -2.6892242E-1  9.9244946E+4  6.1254845E+2  -5.6382331E+6
+     #References = LogK/DGf: Internal calculation; DHf/DHr: 98cha; S°: 98cha; Cp: 98cha; V°: 94pan;
+
+Microcline
+K(AlSi3)O8 + 4.000H+ + 4.000H2O = 1.000Al+3 + 1.000K+ + 3.000H4SiO4
+     log_k     0.015     
+     delta_h  -49.203    #kJ/mol        #95rob/hem
+     -analytic -1.6018728E+3  -2.1339241E-1  9.9207574E+4  5.6723025E+2  -6.2943433E+6
+     #References = LogK/DGf: Internal calculation; DHf/DHr: 95rob/hem; S°: 95rob/hem; Cp: 95rob/hem; V°: 95rob/hem;
+
+Mimetite
+Pb5(AsO4)3Cl + 6.000H+ = 3.000H2AsO4- + 1.000Cl- + 5.000Pb+2
+     log_k   -19.800     
+     #References = LogK/DGf: 01gas/aza;
+     #References = LogK/DGf: 01gas/aza; V°: 00bla/bid;
+
+Minium
+Pb3O4 + 6.000H+ = 3.000Pb+2 + 0.500O2 + 3.000H2O
+     log_k    30.534     
+     delta_h -142.109    #kJ/mol        #98cha
+     -analytic -8.015252E+2  -1.2285091E-1  5.0264712E+4  2.9359866E+2  -2.3461313E+6
+     #References = LogK/DGf: Internal calculation; DHf/DHr: 98cha; S°: 98cha; Cp: 98cha; V°: 82pan;
+
+Minnesotaite
+Fe3Si4O10(OH)2 + 6.000H+ + 4.000H2O = 3.000Fe+2 + 4.000H4SiO4
+     log_k    14.940     
+     delta_h -139.134    #kJ/mol        #83miy/kle
+     -analytic -2.3397027E+3  -3.1209647E-1  1.4691034E+5  8.3066215E+2  -8.9306193E+6
+     #References = LogK/DGf: Internal calculation; DHf/DHr: 83miy/kle; S°: 83miy/kle; Cp: 83miy/kle; V°: 83miy/kle;
+
+Mirabilite
+Na2SO4:10H2O = 2.000Na+ + 1.000SO4-2 + 10.000H2O
+     log_k    -1.220     
+     delta_h  79.471     #kJ/mol        #Internal calculation
+     -analytic -1.5883646E+3  -2.3177636E-1  8.4305192E+4  5.7822353E+2  -5.0925784E+6
+     #References = LogK/DGf: 84har/mol; DHf/DHr: Internal calculation; S°: 95rob/hem; Cp: 74nau/ryz; V°: 63wyc;
+
+Mn3(PO4)2
+Mn3(PO4)2 + 4.000H+ = 3.000Mn+2 + 2.000H2PO4-
+     log_k     0.817     
+     #References = LogK/DGf: 76plu/jon;
+     #References = LogK/DGf: 76plu/jon; V°: Default value;
+
+MnHPO4
+MnHPO4 + 1.000H+ = 1.000Mn+2 + 1.000H2PO4-
+     log_k    -4.119     
+     #References = LogK/DGf: 69wag/eva;
+     #References = LogK/DGf: 69wag/eva; V°: Default value;
+
+Monetite
+CaHPO4 + 1.000H+ = 1.000Ca+2 + 1.000H2PO4-
+     log_k     0.300     
+     delta_h  -24.098    #kJ/mol        #Internal calculation
+     -analytic -8.7069488E+2  -1.4527553E-1  4.7592522E+4  3.1728589E+2  -2.7041882E+6
+     #References = LogK/DGf: 84nan; DHf/DHr: Internal calculation; S°: 84nan; Cp: 70gre/mor, after 64a,bega/wak; V°: 84nri;
+
+Monocarboaluminate
+Ca4Al2CO9:10.68H2O + 13.000H+ = 2.000Al+3 + 1.000HCO3- + 4.000Ca+2 + 16.680H2O
+     log_k    80.567     
+     delta_h -530.628    #kJ/mol        #61ber/new
+     -analytic -2.7332194E+3  -4.22965E-1  1.7042075E+5  9.9220207E+2  -7.7194996E+6
+     #References = LogK/DGf: 10bbla/bou; DHf/DHr: 61ber/new; S°: Internal calculation; Cp: 10bbla/bou; V°: 97tay;
+
+Monohydrocalcite
+CaCO3:H2O + 1.000H+ = 1.000HCO3- + 1.000Ca+2 + 1.000H2O
+     log_k     2.728     
+     delta_h  -20.470    #kJ/mol        #73hul/tur
+     -analytic -9.0250204E+2  -1.374825E-1  4.9363013E+4  3.2772564E+2  -2.6916597E+6
+     #References = LogK/DGf: 73hul/tur; DHf/DHr: 73hul/tur; S°: Internal calculation; V°: 95rob/hem;
+
+Monosulfate(Fe)
+Ca4Fe2SO10:12H2O + 12.000H+ = 4.000Ca+2 + 2.000Fe+3 + 1.000SO4-2 + 18.000H2O
+     log_k    66.068     
+     delta_h -477.608    #kJ/mol        #Internal calculation
+     -analytic -3.4469231E+3  -5.3737284E-1  2.0816052E+5  1.2491877E+3  -1.031149E+7
+     #References = LogK/DGf: 10bbla/bou; DHf/DHr: Internal calculation; S°: 10bbla/bou; Cp: 10bbla/bou; V°: 97tay;
+
+Monosulfoaluminate
+Ca4Al2SO10:12H2O + 12.000H+ = 2.000Al+3 + 4.000Ca+2 + 1.000SO4-2 + 18.000H2O
+     log_k    73.088     
+     delta_h -539.403    #kJ/mol        #10bbla/bou
+     -analytic -3.5426334E+3  -5.7054376E-1  2.1351144E+5  1.2875254E+3  -1.0328468E+7
+     #References = LogK/DGf: 10bbla/bou; DHf/DHr: 10bbla/bou; S°: Internal calculation; Cp: 79ede/sat; V°: 97tay;
+
+Monteponite
+CdO + 2.000H+ = 1.000Cd+2 + 1.000H2O
+     log_k    15.105     
+     delta_h -103.400    #kJ/mol        #89cox/wag
+     -analytic -3.1106128E+2  -4.7317585E-2  2.1589627E+4  1.1222264E+2  -8.7346579E+5
+     #References = LogK/DGf: Internal calculation; DHf/DHr: 89cox/wag; S°: 89cox/wag; Cp: 77bar/kna; V°: 95rob/hem;
+
+Monticellite
+CaMgSiO4 + 4.000H+ = 1.000Ca+2 + 1.000Mg+2 + 1.000H4SiO4
+     log_k    30.091     
+     delta_h -206.036    #kJ/mol        #Internal calculation
+     -analytic -9.9945187E+2  -1.4199681E-1  6.7213519E+4  3.5752371E+2  -3.3979475E+6
+     #References = LogK/DGf: 78hel/del; DHf/DHr: Internal calculation; S°: 78hel/del; Cp: 78hel/del; V°: 78hel/del;
+
+Montmorillonite(HcCa)
+Ca0.3Mg0.6Al1.4Si4O10(OH)2 + 6.000H+ + 4.000H2O = 1.400Al+3 + 0.300Ca+2 + 0.600Mg+2 + 4.000H4SiO4
+     log_k     6.903     
+     delta_h -154.564    #kJ/mol        #15bla/vie
+     -analytic -2.3616529E+3  -3.1379357E-1  1.4899818E+5  8.3431323E+2  -9.0744862E+6
+     #References = LogK/DGf: Internal calculation; DHf/DHr: 15bla/vie; S°: 15bla/vie; Cp: 15bla/vie; V°: 15bla/vie;
+
+Montmorillonite(HcK)
+K0.6Mg0.6Al1.4Si4O10(OH)2 + 6.000H+ + 4.000H2O = 1.400Al+3 + 0.600K+ + 0.600Mg+2 + 4.000H4SiO4
+     log_k     4.449     
+     delta_h -119.628    #kJ/mol        #15bla/vie
+     -analytic -2.3324885E+3  -3.0832834E-1  1.4605682E+5  8.2462838E+2  -9.022722E+6
+     #References = LogK/DGf: Internal calculation; DHf/DHr: 15bla/vie; S°: 15bla/vie; Cp: 15bla/vie; V°: 15bla/vie;
+
+Montmorillonite(HcMg)
+Mg0.3Mg0.6Al1.4Si4O10(OH)2 + 6.000H+ + 4.000H2O = 1.400Al+3 + 0.900Mg+2 + 4.000H4SiO4
+     log_k     5.996     
+     delta_h -156.964    #kJ/mol        #15bla/vie
+     -analytic -2.3909331E+3  -3.1726069E-1  1.5070041E+5  8.4429278E+2  -9.163021E+6
+     #References = LogK/DGf: Internal calculation; DHf/DHr: 15bla/vie; S°: 15bla/vie; Cp: 15bla/vie; V°: 15bla/vie;
+
+Montmorillonite(HcNa)
+Na0.6Mg0.6Al1.4Si4O10(OH)2 + 6.000H+ + 4.000H2O = 1.400Al+3 + 0.600Mg+2 + 0.600Na+ + 4.000H4SiO4
+     log_k     5.472     
+     delta_h -135.658    #kJ/mol        #15bla/vie
+     -analytic -2.3671642E+3  -3.1193536E-1  1.486659E+5  8.3634354E+2  -9.1085654E+6
+     #References = LogK/DGf: Internal calculation; DHf/DHr: 15bla/vie; S°: 15bla/vie; Cp: 15bla/vie; V°: 15bla/vie;
+
+Montmorillonite(MgCa)
+Ca0.17Mg0.34Al1.66Si4O10(OH)2 + 6.000H+ + 4.000H2O = 1.660Al+3 + 0.170Ca+2 + 0.340Mg+2 + 4.000H4SiO4
+     log_k     4.222     
+     delta_h -146.668    #kJ/mol        #15bla/vie
+     -analytic -2.3648299E+3  -3.1580182E-1  1.4861699E+5  8.3532612E+2  -9.0862785E+6
+     #References = LogK/DGf: Internal calculation; DHf/DHr: 15bla/vie; S°: 15bla/vie; Cp: 15bla/vie; V°: 15bla/vie;
+
+Montmorillonite(MgK)
+K0.34Mg0.34Al1.66Si4O10(OH)2 + 6.000H+ + 4.000H2O = 1.660Al+3 + 0.340K+ + 0.340Mg+2 + 4.000H4SiO4
+     log_k     2.830     
+     delta_h -126.865    #kJ/mol        #15bla/vie
+     -analytic -2.3483045E+3  -3.1270489E-1  1.4694997E+5  8.2983827E+2  -9.056946E+6
+     #References = LogK/DGf: Internal calculation; DHf/DHr: 15bla/vie; S°: 15bla/vie; Cp: 15bla/vie; V°: 15bla/vie;
+
+Montmorillonite(MgMg)
+Mg0.17Mg0.34Al1.66Si4O10(OH)2 + 6.000H+ + 4.000H2O = 1.660Al+3 + 0.510Mg+2 + 4.000H4SiO4
+     log_k     3.708     
+     delta_h -148.028    #kJ/mol        #15bla/vie
+     -analytic -2.3814282E+3  -3.1776702E-1  1.4958186E+5  8.4098328E+2  -9.1364559E+6
+     #References = LogK/DGf: Internal calculation; DHf/DHr: 15bla/vie; S°: 15bla/vie; Cp: 15bla/vie; V°: 15bla/vie;
+
+Montmorillonite(MgNa)
+Na0.34Mg0.34Al1.66Si4O10(OH)2 + 6.000H+ + 4.000H2O = 1.660Al+3 + 0.340Mg+2 + 0.340Na+ + 4.000H4SiO4
+     log_k     3.411     
+     delta_h -135.953    #kJ/mol        #15bla/vie
+     -analytic -2.3679565E+3  -3.1474933E-1  1.4842879E+5  8.3647775E+2  -9.1055977E+6
+     #References = LogK/DGf: Internal calculation; DHf/DHr: 15bla/vie; S°: 15bla/vie; Cp: 15bla/vie; V°: 15bla/vie;
+
+Moorhouseite
+CoSO4:6H2O = 1.000Co+2 + 1.000SO4-2 + 6.000H2O
+     log_k    -2.192     
+     delta_h   1.570     #kJ/mol        #74nau/ryz
+     -analytic -1.7907128E+3  -2.5657242E-1  9.6944118E+4  6.4674796E+2  -5.3753538E+6
+     #References = LogK/DGf: Internal calculation; DHf/DHr: 74nau/ryz; S°: 74nau/ryz; V°: 94pan;
+
+MordeniteB(Ca)
+Ca0.515Al1.03Si4.97O12:3.1H2O + 4.120H+ + 4.780H2O = 1.030Al+3 + 0.515Ca+2 + 4.970H4SiO4
+     log_k    -2.898     
+     delta_h  -56.278    #kJ/mol        #09bla
+     -analytic -2.3577543E+3  -2.9682032E-1  1.4847577E+5  8.2993876E+2  -9.6241393E+6
+     #References = LogK/DGf: Internal calculation; DHf/DHr: 09bla; S°: 09bla; Cp: 10vie; V°: 95rob/hem;
+
+MordeniteJ
+Ca0.289Na0.362Al0.94Si5.06O12:3.468H2O + 3.760H+ + 4.772H2O = 0.940Al+3 + 0.289Ca+2 + 0.362Na+ + 5.060H4SiO4
+     log_k    -4.160     
+     delta_h  -29.442    #kJ/mol        #92joh/tas
+     -analytic -2.3112502E+3  -2.9430315E-1  1.4403365E+5  8.1541676E+2  -9.418252E+6
+     #References = LogK/DGf: Internal calculation; DHf/DHr: 92joh/tas; S°: 92joh/tas; Cp: 92joh/tas; V°: 92joh/tas;
+
+MSH06
+Mg0.82SiO2.385(OH)0.87 + 1.640H+ + 0.745H2O = 0.820Mg+2 + 1.000H4SiO4
+     log_k     9.119     
+     delta_h  -68.719    #kJ/mol        #Internal calculation
+     -analytic -6.5663083E+2  -8.4167939E-2  4.2529241E+4  2.3260872E+2  -2.4333819E+6
+     #References = LogK/DGf: 18roo/vie; DHf/DHr: Internal calculation; S°: 18roo/vie; Cp: 18roo/vie; V°: 18roo/vie;
+
+MSH12
+Mg1.07SiO2.075(OH)1.99 + 2.140H+ = 1.070Mg+2 + 1.000H4SiO4 + 0.065H2O
+     log_k    12.730     
+     delta_h  -81.218    #kJ/mol        #Internal calculation
+     -analytic -7.6313186E+2  -9.8017026E-2  4.8779471E+4  2.7151823E+2  -2.7001912E+6
+     #References = LogK/DGf: 18roo/vie; DHf/DHr: Internal calculation; S°: 18roo/vie; Cp: 18roo/vie; V°: 18roo/vie;
+
+Mullite
+Al6Si2O13 + 18.000H+ = 6.000Al+3 + 2.000H4SiO4 + 5.000H2O
+     log_k    50.510     
+     delta_h -758.072    #kJ/mol        #95rob/hem
+     -analytic -3.6870561E+3  -5.7421808E-1  2.3549563E+5  1.3126483E+3  -1.1480522E+7
+     #References = LogK/DGf: Internal calculation; DHf/DHr: 95rob/hem; S°: 95rob/hem; Cp: 95rob/hem; V°: 95rob/hem;
+
+Muscovite(disordered)
+KAl2(AlSi3)O10(OH)2 + 10.000H+ = 3.000Al+3 + 1.000K+ + 3.000H4SiO4
+     log_k    14.016     
+     delta_h -269.123    #kJ/mol        #95has/cyg
+     -analytic -2.5862792E+3  -3.7607072E-1  1.5986956E+5  9.2024545E+2  -8.9668534E+6
+     #References = LogK/DGf: Internal calculation; DHf/DHr: 95has/cyg; S°: 76rob/hem; Cp: 76rob/hem; V°: 95rob/hem;
+
+Muscovite(ordered)
+KAl2(AlSi3)O10(OH)2 + 10.000H+ = 3.000Al+3 + 1.000K+ + 3.000H4SiO4
+     log_k    11.353     
+     delta_h -253.923    #kJ/mol        #06bla/pia
+     -analytic -2.5862792E+3  -3.7607072E-1  1.5907562E+5  9.2024545E+2  -8.9668534E+6
+     #References = LogK/DGf: Internal calculation; DHf/DHr: 06bla/pia; S°: 76rob/hem; Cp: 76rob/hem; V°: 95rob/hem;
+
+Na(element)
+Na + 0.250O2 + 1.000H+ = 1.000Na+ + 0.500H2O
+     log_k    67.390     
+     delta_h -380.222    #kJ/mol        #By convention
+     -analytic -1.7220031E+2  -2.3093547E-2  2.9895625E+4  6.1852278E+1  -6.0843298E+5
+     #References = S°: 89cox/wag; Cp: 89cox/wag; V°: 95rob/hem;
+
+Na2CO3
+Na2CO3 + 1.000H+ = 1.000HCO3- + 2.000Na+
+     log_k    11.449     
+     delta_h  -41.410    #kJ/mol        #95rob/hem
+     -analytic -8.4894024E+2  -1.2888909E-1  4.9144859E+4  3.0909685E+2  -2.7428181E+6
+     #References = LogK/DGf: Internal calculation; DHf/DHr: 95rob/hem; S°: 95rob/hem; Cp: 98cha; V°: 95rob/hem;
+
+Na2CO3:7H2O
+Na2CO3:7H2O + 1.000H+ = 1.000HCO3- + 2.000Na+ + 7.000H2O
+     log_k     9.874     
+     delta_h  27.981     #kJ/mol        #Internal calculation
+     -analytic -1.0930495E+3  -1.3426028E-1  5.7027772E+4  3.9744299E+2  -2.8237438E+6
+     #References = LogK/DGf: 84har/mol; DHf/DHr: Internal calculation; S°: 82wag/eva; V°: Default value;
+
+Na2HPO4
+Na2HPO4 + 1.000H+ = 2.000Na+ + 1.000H2PO4-
+     log_k     9.240     
+     delta_h  -35.180    #kJ/mol        #82wag/eva
+     -analytic -8.4128991E+2  -1.2884794E-1  4.834671E+4  3.0612661E+2  -2.7290563E+6
+     #References = LogK/DGf: Internal calculation; DHf/DHr: 82wag/eva; S°: 67and/cou; Cp: 67and/cou; V°: 84nri;
+
+Na2O
+Na2O + 2.000H+ = 2.000Na+ + 1.000H2O
+     log_k    67.458     
+     delta_h -351.710    #kJ/mol        #95rob/hem
+     -analytic -2.7083762E+2  -3.4494312E-2  3.3535999E+4  9.9078094E+1  -8.0561224E+5
+     #References = LogK/DGf: Internal calculation; DHf/DHr: 95rob/hem; S°: 95rob/hem; Cp: 95rob/hem; V°: 95rob/hem;
+
+Na2SO4.FeSO4:4H2O
+Na2Fe(SO4)2:4H2O = 1.000Fe+2 + 2.000Na+ + 2.000SO4-2 + 4.000H2O
+     log_k    -3.206     
+     #References = LogK/DGf: 04chr;
+     #References = LogK/DGf: 04chr; V°: Default value;
+
+Na3PO4
+Na3PO4 + 2.000H+ = 3.000Na+ + 1.000H2PO4-
+     log_k    23.521     
+     delta_h -106.220    #kJ/mol        #74nau/ryz
+     -analytic -1.0219976E+3  -1.5431636E-1  6.2024517E+4  3.7196804E+2  -3.2813724E+6
+     #References = LogK/DGf: Internal calculation; DHf/DHr: 74nau/ryz; S°: 67and/cou; Cp: 67and/cou; V°: Default value;
+
+NaFeS2
+NaFeS2 + 0.875H+ + 0.500H2O = 1.000Fe+2 + 1.000Na+ + 1.875HS- + 0.125SO4-2
+     log_k    -1.228     
+     delta_h  -13.555    #kJ/mol        #14las/pia
+     -analytic -1.8421177E+3  -2.9269387E-1  1.0159357E+5  6.688121E+2  -6.0022879E+6
+     #References = LogK/DGf: Internal calculation; DHf/DHr: 14las/pia; S°: 14las/pia; Cp: 14las/pia; V°: Default value;
+
+NaH2PO4
+NaH2PO4 = 1.000Na+ + 1.000H2PO4-
+     log_k     2.301     
+     delta_h  -6.140     #kJ/mol        #82wag/eva
+     -analytic -7.3924322E+2  -1.1613394E-1  4.0935497E+4  2.6908466E+2  -2.3967148E+6
+     #References = LogK/DGf: Internal calculation; DHf/DHr: 82wag/eva; S°: 67and/cou; Cp: 67and/cou; V°: Default value;
+
+Nahcolite
+NaHCO3 = 1.000HCO3- + 1.000Na+
+     log_k    -0.413     
+     delta_h  18.730     #kJ/mol        #82van
+     -analytic -7.1133666E+2  -1.1020588E-1  3.828212E+4  2.5918687E+2  -2.3075259E+6
+     #References = LogK/DGf: 84har/mol; DHf/DHr: 82van; S°: Internal calculation; Cp: 74nau/ryz; V°: 95rob/hem;
+
+Nantokite
+CuCl = 1.000Cl- + 1.000Cu+
+     log_k    -6.800     
+     delta_h  41.847     #kJ/mol        #Internal calculation
+     -analytic -7.2286429E+2  -1.1683546E-1  3.6968085E+4  2.637667E+2  -2.290454E+6
+     #References = LogK/DGf: 00pui; DHf/DHr: Internal calculation; S°: 84pan/stu; Cp: 84pan/stu; V°: 84pan/stu;
+
+Natrolite
+Na2(Al2Si3)O10:2H2O + 8.000H+ = 2.000Al+3 + 2.000Na+ + 3.000H4SiO4
+     log_k    19.326     
+     delta_h -215.463    #kJ/mol        #83joh/flo
+     -analytic -2.303612E+3  -3.1993458E-1  1.4352482E+5  8.1980235E+2  -8.1431211E+6
+     #References = LogK/DGf: Internal calculation; DHf/DHr: 83joh/flo; S°: 83joh/flo; Cp: 83joh/flo; V°: 95rob/hem;
+
+Natron
+Na2CO3:10H2O + 1.000H+ = 1.000HCO3- + 2.000Na+ + 10.000H2O
+     log_k     9.507     
+     delta_h  50.170     #kJ/mol        #Internal calculation
+     -analytic -9.7679183E+2  -1.3449576E-1  5.0830177E+4  3.5873581E+2  -2.8227861E+6
+     #References = LogK/DGf: 84har/mol; DHf/DHr: Internal calculation; S°: 74nau/ryz; Cp: 74nau/ryz; V°: Default value;
+
+Nepheline
+Na(AlSi)O4 + 4.000H+ = 1.000Al+3 + 1.000Na+ + 1.000H4SiO4
+     log_k    14.077     
+     delta_h -144.506    #kJ/mol        #Internal calculation
+     -analytic -9.7409139E+2  -1.3955693E-1  6.2423687E+4  3.467383E+2  -3.3400695E+6
+     #References = LogK/DGf: 78hel/del; DHf/DHr: Internal calculation; S°: 78hel/del; Cp: 78hel/del; V°: 78hel/del;
+
+Nesquehonite(alpha)
+MgCO3:3H2O + 1.000H+ = 1.000HCO3- + 1.000Mg+2 + 3.000H2O
+     log_k     5.234     
+     delta_h  -37.120    #kJ/mol        #73rob/hem
+     -analytic -3.106996E+3  -5.6863644E-1  1.5082727E+5  1.1555717E+3  -7.4221439E+6
+     #References = LogK/DGf: Internal calculation; DHf/DHr: 73rob/hem; S°: 72rob/hem; Cp: 78hel/del; V°: 78hel/del;
+
+Nesquehonite(beta)
+MgCO3:3H2O + 1.000H+ = 1.000HCO3- + 1.000Mg+2 + 3.000H2O
+     log_k     5.238     
+     #delta_h   0.000     #kJ/mol        
+     -analytic -9.6246266E+2  -1.5254091E-1  5.3323715E+4  3.504019E+2  -2.9080803E+6
+     #References = LogK/DGf: Internal calculation; V°: Default value;
+
+Newberyite
+MgHPO4:3H2O + 1.000H+ = 1.000Mg+2 + 1.000H2PO4- + 3.000H2O
+     log_k     1.413     
+     #References = LogK/DGf: 01wen/mus;
+     #References = LogK/DGf: 01wen/mus; V°: 84nri;
+
+Ni(alpha)
+Ni + 0.500O2 + 2.000H+ = 1.000Ni+2 + 1.000H2O
+     log_k    50.944     
+     delta_h -339.263    #kJ/mol        #By convention
+     -analytic -4.174024E+2  -6.5506473E-2  4.0498606E+4  1.486164E+2  -1.395407E+6
+     #References = LogK/DGf: Internal calculation; S°: 78hel/del; Cp: 98cha; V°: 78hel/del;
+
+Ni(OH)2
+Ni(OH)2 + 2.000H+ = 1.000Ni+2 + 2.000H2O
+     log_k    11.672     
+     delta_h  -82.100    #kJ/mol        #10pal/gam
+     -analytic -3.2916428E+2  -5.110766E-2  2.1713318E+4  1.189204E+2  -9.7903196E+5
+     #References = LogK/DGf: 10pal/gam; DHf/DHr: 10pal/gam; S°: Internal calculation; Cp: 10pal/gam; V°: 04roi;
+
+Ni11As8
+Ni11As8 + 22.000H+ + 1.000H2O = 11.000Ni+2 + 8.000AsH3 + 0.500O2
+     log_k  -220.274     
+     delta_h  913.615    #kJ/mol        #05gam/bug
+     -analytic -2.4033234E+3  -3.7939392E-1  6.5947045E+4  8.6274011E+2  -5.3172488E+6
+     #References = LogK/DGf: Internal calculation; DHf/DHr: 05gam/bug; S°: 05gam/bug; Cp: 05gam/bug; V°: Default value;
+
+Ni2SiO4
+Ni2SiO4 + 4.000H+ = 2.000Ni+2 + 1.000H4SiO4
+     log_k    19.544     
+     delta_h -181.861    #kJ/mol        #05gam/bug
+     -analytic -1.0540534E+3  -1.5033032E-1  6.8937158E+4  3.7498951E+2  -3.6166446E+6
+     #References = LogK/DGf: Internal calculation; DHf/DHr: 05gam/bug; S°: 05gam/bug; Cp: 05gam/bug; V°: 04roi;
+
+Ni3(AsO3)2
+Ni3(AsO3)2 + 4.000H+ = 2.000H2AsO3- + 3.000Ni+2
+     log_k     9.884     
+     #References = LogK/DGf: 05gam/bug;
+     #References = LogK/DGf: 05gam/bug; V°: Default value;
+
+Ni3(AsO4)2:8H2O
+Ni3(AsO4)2:8H2O + 4.000H+ = 2.000H2AsO4- + 3.000Ni+2 + 8.000H2O
+     log_k     8.479     
+     delta_h -105.439    #kJ/mol        #05gam/bug
+     -analytic -2.4131791E+3  -3.4422466E-1  1.3257814E+5  8.7084587E+2  -6.6876022E+6
+     #References = LogK/DGf: Internal calculation; DHf/DHr: 05gam/bug; S°: 05gam/bug; V°: Default value;
+
+Ni3S2
+Ni3S2 + 0.500O2 + 4.000H+ = 3.000Ni+2 + 2.000HS- + 1.000H2O
+     log_k    25.556     
+     delta_h -273.663    #kJ/mol        #05gam/bug
+     -analytic -2.3714699E+3  -3.7830592E-1  1.4299917E+5  8.5539557E+2  -7.6825603E+6
+     #References = LogK/DGf: Internal calculation; DHf/DHr: 05gam/bug; S°: 05gam/bug; Cp: 05gam/bug; V°: 04roi;
+
+Ni5As2
+Ni5As2 + 1.000O2 + 10.000H+ = 5.000Ni+2 + 2.000AsH3 + 2.000H2O
+     log_k    49.272     
+     delta_h -476.089    #kJ/mol        #05gam/bug
+     -analytic -1.5917824E+3  -2.5006838E-1  1.0794148E+5  5.6849757E+2  -4.7233651E+6
+     #References = LogK/DGf: Internal calculation; DHf/DHr: 05gam/bug; S°: 05gam/bug; Cp: 05gam/bug; V°: Default value;
+
+Ni9S8
+Ni9S8 + 0.94444O2 + 10.000H+ = 9.000Ni+2 + 7.55556HS- + 0.22222S2O3-2 + 1.22222H2O
+     log_k    -1.647     
+     delta_h -381.495    #kJ/mol        #05gam/bug
+     -analytic -8.4080802E+3  -1.3465873E+0  4.7613878E+5  3.0378034E+3  -2.7192974E+7
+     #References = LogK/DGf: Internal calculation; DHf/DHr: 05gam/bug; S°: 05gam/bug; Cp: 05gam/bug; V°: Default value;
+
+NiAs
+NiAs + 2.000H+ + 0.500H2O = 1.000Ni+2 + 1.000AsH3 + 0.250O2
+     log_k   -42.629     
+     delta_h  219.371    #kJ/mol        #05gam/bug
+     -analytic -1.3859649E+2  -2.1691118E-2  -5.9999667E+3  5.0134625E+1  -1.3298174E+5
+     #References = LogK/DGf: Internal calculation; DHf/DHr: 05gam/bug; S°: 05gam/bug; Cp: 05gam/bug; V°: 04roi;
+
+NiCl2
+NiCl2 = 2.000Cl- + 1.000Ni+2
+     log_k     8.596     
+     delta_h  -88.760    #kJ/mol        #05gam/bug
+     -analytic -1.5673181E+3  -2.5504198E-1  9.0038499E+4  5.6886271E+2  -5.1246883E+6
+     #References = LogK/DGf: Internal calculation; DHf/DHr: 05gam/bug; S°: 05gam/bug; Cp: 05gam/bug; V°: 04roi;
+
+NiCl2:2H2O
+NiCl2:2H2O = 2.000Cl- + 1.000Ni+2 + 2.000H2O
+     log_k     4.857     
+     delta_h  -51.950    #kJ/mol        #05gam/bug
+     -analytic -1.5891861E+3  -2.5905294E-1  8.9486365E+4  5.7780587E+2  -5.20936E+6
+     #References = LogK/DGf: Internal calculation; DHf/DHr: 05gam/bug; S°: 05gam/bug; Cp: 05gam/bug; V°: Default value;
+
+NiCl2:4H2O
+NiCl2:4H2O = 2.000Cl- + 1.000Ni+2 + 4.000H2O
+     log_k     3.757     
+     delta_h  -22.930    #kJ/mol        #05gam/bug
+     -analytic -1.7188548E+3  -2.5920992E-1  9.3906938E+4  6.2378883E+2  -5.2087215E+6
+     #References = LogK/DGf: Internal calculation; DHf/DHr: 05gam/bug; S°: 05gam/bug; V°: Default value;
+
+NiCl2:6H2O
+NiCl2:6H2O = 2.000Cl- + 1.000Ni+2 + 6.000H2O
+     log_k     2.981     
+     delta_h  -3.940     #kJ/mol        #05gam/bug
+     -analytic -1.769494E+3  -2.5936691E-1  9.5269537E+4  6.4210932E+2  -5.2080831E+6
+     #References = LogK/DGf: Internal calculation; DHf/DHr: 05gam/bug; S°: 05gam/bug; V°: Default value;
+
+NiCO3
+NiCO3 + 1.000H+ = 1.000HCO3- + 1.000Ni+2
+     log_k    -0.736     
+     delta_h  -36.110    #kJ/mol        #05gam/bug
+     -analytic -9.0949728E+2  -1.4698499E-1  5.0789653E+4  3.2922115E+2  -2.8801945E+6
+     #References = LogK/DGf: Internal calculation; DHf/DHr: 05gam/bug; S°: 05gam/bug; Cp: 05gam/bug; V°: 04roi;
+
+NiF2
+NiF2 = 2.000F- + 1.000Ni+2
+     log_k    -0.251     
+     delta_h  -72.900    #kJ/mol        #05gam/bug
+     -analytic -1.6994596E+3  -2.7222932E-1  9.5943104E+4  6.1436514E+2  -5.4783063E+6
+     #References = LogK/DGf: Internal calculation; DHf/DHr: 05gam/bug; S°: 05gam/bug; Cp: 05gam/bug; V°: 04roi;
+
+NiFe2O4
+NiFe2O4 + 8.000H+ = 2.000Fe+3 + 1.000Ni+2 + 4.000H2O
+     log_k    10.780     
+     delta_h -230.320    #kJ/mol        #95rob/hem
+     -analytic -1.3772254E+3  -2.176043E-1  8.2334916E+4  4.9303863E+2  -3.8455402E+6
+     #References = LogK/DGf: Internal calculation; DHf/DHr: 95rob/hem; S°: 95rob/hem; Cp: 95rob/hem; V°: 04roi;
+
+NiS2
+NiS2 + 0.750H2O = 1.000Ni+2 + 1.500HS- + 0.250S2O3-2
+     log_k   -25.241     
+     delta_h  95.351     #kJ/mol        #05gam/bug
+     -analytic -1.6103276E+3  -2.6122591E-1  8.3081707E+4  5.8362549E+2  -5.3184534E+6
+     #References = LogK/DGf: Internal calculation; DHf/DHr: 05gam/bug; S°: 05gam/bug; Cp: 05gam/bug; V°: Default value;
+
+NiSO4
+NiSO4 = 1.000Ni+2 + 1.000SO4-2
+     log_k     4.675     
+     delta_h  -95.560    #kJ/mol        #05gam/bug
+     -analytic -1.665992E+3  -2.6825807E-1  9.6194818E+4  6.0221013E+2  -5.5220764E+6
+     #References = LogK/DGf: Internal calculation; DHf/DHr: 05gam/bug; S°: 05gam/bug; Cp: 05gam/bug; V°: 04roi;
+
+NiSO4:6H2O
+NiSO4:6H2O = 1.000Ni+2 + 1.000SO4-2 + 6.000H2O
+     log_k    -2.316     
+     #delta_h   0.000     #kJ/mol        #05gam/bug
+     -analytic -1.6823835E+3  -2.5774702E-1  9.2401248E+4  6.0942968E+2  -5.4219841E+6
+     #References = LogK/DGf: Internal calculation; DHf/DHr: 05gam/bug; S°: 05gam/bug; Cp: 05gam/bug; V°: 04roi;
+
+NiSO4:7H2O
+NiSO4:7H2O = 1.000Ni+2 + 1.000SO4-2 + 7.000H2O
+     log_k    -2.331     
+     delta_h   7.680     #kJ/mol        #05gam/bug
+     -analytic -1.6839128E+3  -2.5605608E-1  9.2041413E+4  6.1018541E+2  -5.3911476E+6
+     #References = LogK/DGf: Internal calculation; DHf/DHr: 05gam/bug; S°: 05gam/bug; Cp: 05gam/bug; V°: 04roi;
+
+Nontronite(Ca)
+Ca0.17Fe1.67Al0.67Si3.66O10(OH)2 + 7.360H+ + 2.640H2O = 0.670Al+3 + 0.170Ca+2 + 1.670Fe+3 + 3.660H4SiO4
+     log_k    -2.807     
+     delta_h -137.388    #kJ/mol        #15bla/vie
+     -analytic -2.4741658E+3  -3.3718972E-1  1.5169235E+5  8.7526886E+2  -9.1278051E+6
+     #References = LogK/DGf: Internal calculation; DHf/DHr: 15bla/vie; S°: 15bla/vie; Cp: 15bla/vie; V°: 15bla/vie;
+
+Nontronite(K)
+K0.34Fe1.67Al0.67Si3.66O10(OH)2 + 7.360H+ + 2.640H2O = 0.670Al+3 + 1.670Fe+3 + 0.340K+ + 3.660H4SiO4
+     log_k    -3.976     
+     delta_h -118.855    #kJ/mol        #15bla/vie
+     -analytic -2.4544931E+3  -3.3365307E-1  1.4991391E+5  8.6864952E+2  -9.0880119E+6
+     #References = LogK/DGf: Internal calculation; DHf/DHr: 15bla/vie; S°: 15bla/vie; Cp: 15bla/vie; V°: 15bla/vie;
+
+Nontronite(Mg)
+Mg0.17Fe1.67Al0.67Si3.66O10(OH)2 + 7.360H+ + 2.640H2O = 0.670Al+3 + 1.670Fe+3 + 0.170Mg+2 + 3.660H4SiO4
+     log_k    -3.353     
+     delta_h -138.568    #kJ/mol        #15bla/vie
+     -analytic -2.4893022E+3  -3.3895116E-1  1.525653E+5  8.804005E+2  -9.1731351E+6
+     #References = LogK/DGf: Internal calculation; DHf/DHr: 15bla/vie; S°: 15bla/vie; Cp: 15bla/vie; V°: 15bla/vie;
+
+Nontronite(Na)
+Na0.34Fe1.67Al0.67Si3.66O10(OH)2 + 7.360H+ + 2.640H2O = 0.670Al+3 + 1.670Fe+3 + 0.340Na+ + 3.660H4SiO4
+     log_k    -3.478     
+     delta_h -127.473    #kJ/mol        #15bla/vie
+     -analytic -2.4754229E+3  -3.3587611E-1  1.5144038E+5  8.7574857E+2  -9.1409123E+6
+     #References = LogK/DGf: Internal calculation; DHf/DHr: 15bla/vie; S°: 15bla/vie; Cp: 15bla/vie; V°: 15bla/vie;
+
+Nontronite(Nau2)
+Ca0.247K0.02(Si3.458Al0.542)(Fe1.688Al0.276Mg0.068)O10(OH)2 + 8.168H+ + 1.832H2O = 0.818Al+3 + 0.247Ca+2 + 1.688Fe+3 + 0.020K+ + 0.068Mg+2 + 3.458H4SiO4
+     log_k     1.349     
+     delta_h -179.453    #kJ/mol        #13gai/bla
+     -analytic -2.5155355E+3  -3.5487839E-1  1.5340261E+5  8.9268474E+2  -8.9527335E+6
+     #References = LogK/DGf: Internal calculation; DHf/DHr: 13gai/bla; S°: 13gai/bla; Cp: 09gai; V°: 13gai/bla;
+
+Okenite
+CaSi2O4(OH)2:H2O + 2.000H+ + 1.000H2O = 1.000Ca+2 + 2.000H4SiO4
+     log_k     9.190     
+     delta_h  -39.192    #kJ/mol        #10abla/bou
+     -analytic -9.6754502E+2  -1.2011494E-1  6.1769903E+4  3.4310498E+2  -3.8776397E+6
+     #References = LogK/DGf: 10abla/bou; DHf/DHr: 10abla/bou; S°: Internal calculation; Cp: 10abla/bou; V°: 92wol;
+
+Olivenite
+Cu2AsO4(OH) + 3.000H+ = 1.000H2AsO4- + 2.000Cu+2 + 1.000H2O
+     log_k     2.391     
+     #References = LogK/DGf: 01gas/aza;
+     #References = LogK/DGf: 01gas/aza; V°: 00bla/bid;
+
+Orpiment
+As2S3 + 6.000H2O = 2.000H2AsO3- + 3.000HS- + 5.000H+
+     log_k   -65.110     
+     delta_h  334.975    #kJ/mol        #Internal calculation
+     -analytic -2.5599772E+3  -4.2267991E-1  1.1988784E+5  9.3328822E+2  -8.0517057E+6
+     #References = LogK/DGf: 96pok/gou; DHf/DHr: Internal calculation; S°: 96pok/gou; Cp: 96pok/gou; V°: 96pok/gou;
+
+Otavite
+CdCO3 + 1.000H+ = 1.000HCO3- + 1.000Cd+2
+     log_k    -1.773     
+     delta_h  -13.219    #kJ/mol        #Internal calculation
+     -analytic -8.8925402E+2  -1.4348661E-1  4.8437632E+4  3.2294259E+2  -2.7823139E+6
+     #References = LogK/DGf: 91rai/fel; DHf/DHr: Internal calculation; S°: 96arc; Cp: 96arc; V°: 95rob/hem;
+
+P(element)
+P + 1.500H2O = 1.000PH3 + 0.750O2
+     log_k   -68.935     
+     delta_h  408.486    #kJ/mol        #89cox/wag
+     -analytic 3.3404985E+2  5.1313372E-2  -4.2306256E+4  -1.1859734E+2  1.5176804E+6
+     #References = S°: 89cox/wag; Cp: 89cox/wag; V°: 95rob/hem;
+
+Paragonite
+NaAl2(AlSi3)O10(OH)2 + 10.000H+ = 3.000Al+3 + 1.000Na+ + 3.000H4SiO4
+     log_k    16.804     
+     delta_h -294.623    #kJ/mol        #96rou/hov
+     -analytic -2.6452559E+3  -3.8247258E-1  1.64246E+5  9.4070011E+2  -9.1107641E+6
+     #References = LogK/DGf: Internal calculation; DHf/DHr: 96rou/hov; S°: 84rob/hem; Cp: 84rob/hem; V°: 78hel/del;
+
+Pargasite
+Na(Ca2Mg4Al)(Al2Si6)O22(OH)2 + 22.000H+ = 3.000Al+3 + 2.000Ca+2 + 4.000Mg+2 + 1.000Na+ + 6.000H4SiO4
+     log_k   104.557     
+     delta_h -940.614    #kJ/mol        #Internal calculation
+     -analytic -5.7962939E+3  -8.2700886E-1  3.7555969E+5  2.0652064E+3  -1.9772394E+7
+     #References = LogK/DGf: 78hel/del,92ajoh; DHf/DHr: Internal calculation; S°: 78hel/del,92ajoh; Cp: 78hel/del,92ajoh; V°: 78hel/del,92ajoh;
+
+Pb(element)
+Pb + 0.500O2 + 2.000H+ = 1.000Pb+2 + 1.000H2O
+     log_k    47.242     
+     delta_h -278.843    #kJ/mol        #By convention
+     -analytic -3.7331236E+2  -5.7965165E-2  3.5805889E+4  1.344975E+2  -1.3389494E+6
+     #References = S°: 89cox/wag; Cp: 98cha; V°: 95rob/hem;
+
+Pb(H2PO4)2
+Pb(H2PO4)2 = 2.000H2PO4- + 1.000Pb+2
+     log_k    -9.840     
+     #References = LogK/DGf: 74nri;
+     #References = LogK/DGf: 74nri; V°: Default value;
+
+Pb(OH)2
+Pb(OH)2 + 2.000H+ = 1.000Pb+2 + 2.000H2O
+     log_k    13.514     
+     delta_h  -56.140    #kJ/mol        #52lat
+     -analytic -3.5536959E+2  -4.807084E-2  2.2120649E+4  1.2942742E+2  -9.9884185E+5
+     #References = LogK/DGf: Internal calculation; DHf/DHr: 52lat; S°: 52lat; V°: Default value;
+
+Pb2SiO4
+Pb2SiO4 + 4.000H+ = 2.000Pb+2 + 1.000H4SiO4
+     log_k    15.895     
+     delta_h  -79.140    #kJ/mol        #98cha
+     -analytic -9.8551984E+2  -1.3794931E-1  6.181618E+4  3.5389453E+2  -3.5981442E+6
+     #References = LogK/DGf: Internal calculation; DHf/DHr: 98cha; S°: 98cha; Cp: 98cha; V°: 94pan;
+
+Pb3(PO4)2
+Pb3(PO4)2 + 4.000H+ = 2.000H2PO4- + 3.000Pb+2
+     log_k    -5.480     
+     delta_h  -2.292     #kJ/mol        #Internal calculation
+     -analytic -2.0146212E+3  -3.2440847E-1  1.1078767E+5  7.3122905E+2  -6.6757837E+6
+     #References = LogK/DGf: 74nri; DHf/DHr: Internal calculation; S°: 74nau/ryz; Cp: 74nau/ryz, 68,69,71,76wag/eva, 71par/wag, 60kel; V°: 82wag/eva,60kel;
+
+Pb4O(PO4)2
+Pb4O(PO4)2 + 6.000H+ = 2.000H2PO4- + 4.000Pb+2 + 1.000H2O
+     log_k     4.488     
+     #References = LogK/DGf: 78ric/nri;
+     #References = LogK/DGf: 78ric/nri; V°: Default value;
+
+PbHPO4
+PbHPO4 + 1.000H+ = 1.000H2PO4- + 1.000Pb+2
+     log_k    -4.225     
+     delta_h  16.293     #kJ/mol        #Internal calculation
+     -analytic -9.3895452E+2  -1.4495658E-1  5.0201609E+4  3.4060327E+2  -2.9538662E+6
+     #References = LogK/DGf: 74nri; DHf/DHr: Internal calculation; S°: 74nau/ryz; V°: Default value;
+
+Pd(element)
+Pd + 0.500O2 + 2.000H+ = 1.000Pd+2 + 1.000H2O
+     log_k    12.063     
+     delta_h -101.834    #kJ/mol        #By convention
+     -analytic -4.2361301E+2  -6.6488438E-2  2.8339235E+4  1.5194195E+2  -1.379754E+6
+     #References = LogK/DGf: Internal calculation; S°: 98sas/sho; Cp: 98sas/sho; V°: 98sas/sho;
+
+Pd(OH)2(s)
+Pd(OH)2 + 2.000H+ = 1.000Pd+2 + 2.000H2O
+     log_k    -0.617     
+     delta_h  -8.148     #kJ/mol        #Internal calculation
+     -analytic -3.4050715E+2  -5.1805384E-2  1.7918515E+4  1.2345499E+2  -9.1063928E+5
+     #References = LogK/DGf: 98sas/sho; DHf/DHr: Internal calculation; S°: 98sas/sho; Cp: 98sas/sho; V°: 98sas/sho;
+
+Pd4S(s)
+Pd4S + 1.500O2 + 7.000H+ = 4.000Pd+2 + 1.000HS- + 3.000H2O
+     log_k    -8.837     
+     delta_h  -74.876    #kJ/mol        #Internal calculation
+     -analytic -2.2432047E+3  -3.5541282E-1  1.2538029E+5  8.086155E+2  -7.2056652E+6
+     #References = LogK/DGf: 98sas/sho; DHf/DHr: Internal calculation; S°: 98sas/sho; Cp: 98sas/sho; V°: 98sas/sho;
+
+PdO(s)
+PdO + 2.000H+ = 1.000Pd+2 + 1.000H2O
+     log_k     0.109     
+     delta_h  -22.551    #kJ/mol        #Internal calculation
+     -analytic -3.3626615E+2  -5.2414852E-2  1.8536004E+4  1.2139695E+2  -9.3834536E+5
+     #References = LogK/DGf: 98sas/sho; DHf/DHr: Internal calculation; S°: 98sas/sho; Cp: 98sas/sho; V°: 98sas/sho;
+
+PdS2
+PdS2 + 0.750H2O = 1.000Pd+2 + 1.500HS- + 0.250S2O3-2
+     log_k   -55.402     
+     delta_h  283.030    #kJ/mol        #Internal calculation
+     -analytic -1.5914637E+3  -2.5792846E-1  7.1900011E+4  5.779375E+2  -5.1788755E+6
+     #References = LogK/DGf: 98sas/sho; DHf/DHr: Internal calculation; S°: 98sas/sho; Cp: 98sas/sho; V°: 98sas/sho;
+
+Pentahydrite
+MgSO4:5H2O = 1.000Mg+2 + 1.000SO4-2 + 5.000H2O
+     log_k    -1.275     
+     delta_h  -14.187    #kJ/mol        #Internal calculation
+     -analytic -1.8063993E+3  -2.6137294E-1  9.8854326E+4  6.520122E+2  -5.4996627E+6
+     #References = LogK/DGf: 80har/wea; DHf/DHr: Internal calculation; S°: 99yun/glu; V°: 63wyc;
+
+Periclase
+MgO + 2.000H+ = 1.000Mg+2 + 1.000H2O
+     log_k    21.585     
+     delta_h -151.230    #kJ/mol        #89cox/wag
+     -analytic -3.613142E+2  -5.4384296E-2  2.6720862E+4  1.2972311E+2  -1.0222234E+6
+     #References = LogK/DGf: Internal calculation; DHf/DHr: 89cox/wag; S°: 89cox/wag; Cp: 89cox/wag; V°: 95rob/hem;
+
+Philipsbornite
+PbAl3(AsO4)2(OH)5:H2O + 9.000H+ = 3.000Al+3 + 2.000H2AsO4- + 1.000Pb+2 + 6.000H2O
+     log_k     8.943     
+     #References = LogK/DGf: 93sch/got;
+     #References = LogK/DGf: 93sch/got; V°: Default value;
+
+Phillipsite(Ca)
+Ca0.5AlSi3O8:3H2O + 4.000H+ + 1.000H2O = 1.000Al+3 + 0.500Ca+2 + 3.000H4SiO4
+     log_k     2.319     
+     delta_h  -76.540    #kJ/mol        #Internal calculation
+     -analytic -1.6547191E+3  -2.1495941E-1  1.0353289E+5  5.8439479E+2  -6.4154021E+6
+     #References = LogK/DGf: 09bla; DHf/DHr: Internal calculation; S°: 09bla; Cp: 10vie; V°: 97coo/alb;
+
+Phillipsite(K)
+KAlSi3O8:3H2O + 4.000H+ + 1.000H2O = 1.000Al+3 + 1.000K+ + 3.000H4SiO4
+     log_k     0.039     
+     delta_h  -39.343    #kJ/mol        #Internal calculation
+     -analytic -1.5999198E+3  -2.0580731E-1  9.9368527E+4  5.6547382E+2  -6.3284609E+6
+     #References = LogK/DGf: 09bla; DHf/DHr: Internal calculation; S°: 09bla; Cp: 10vie; V°: 97coo/alb;
+
+Phillipsite(Na)
+NaAlSi3O8:3H2O + 4.000H+ + 1.000H2O = 1.000Al+3 + 1.000Na+ + 3.000H4SiO4
+     log_k     1.449     
+     delta_h  -57.740    #kJ/mol        #Internal calculation
+     -analytic -1.664361E+3  -2.1153563E-1  1.0362077E+5  5.876435E+2  -6.4671724E+6
+     #References = LogK/DGf: 09bla; DHf/DHr: Internal calculation; S°: 09bla; Cp: 10vie; V°: 97coo/alb;
+
+Phlogopite
+KMg3(AlSi3)O10(OH)2 + 10.000H+ = 1.000Al+3 + 1.000K+ + 3.000Mg+2 + 3.000H4SiO4
+     log_k    41.098     
+     delta_h -353.123    #kJ/mol        #92cir/nav
+     -analytic -2.7194067E+3  -3.8106546E-1  1.7318081E+5  9.69566E+2  -9.4102646E+6
+     #References = LogK/DGf: Internal calculation; DHf/DHr: 92cir/nav; S°: 84rob/hem; Cp: 84rob/hem; V°: 78hel/del;
+
+Phlogopite(Na)
+NaMg3AlSi3O10(OH)2 + 10.000H+ = 1.000Al+3 + 3.000Mg+2 + 1.000Na+ + 3.000H4SiO4
+     log_k    44.196     
+     delta_h -384.183    #kJ/mol        #98hol/pow
+     -analytic -2.7791087E+3  -3.8785207E-1  1.7786448E+5  9.9009687E+2  -9.5602456E+6
+     #References = LogK/DGf: Internal calculation; DHf/DHr: 98hol/pow; S°: 98hol/pow; Cp: 98hol/pow; V°: 98hol/pow;
+
+Phosgenite
+Pb2(CO3)Cl2 + 1.000H+ = 1.000HCO3- + 2.000Cl- + 2.000Pb+2
+     log_k    -9.573     
+     delta_h  49.187     #kJ/mol        #Internal calculation
+     -analytic -2.4536433E+3  -3.8655162E-1  1.3191406E+5  8.9164594E+2  -7.9507146E+6
+     #References = LogK/DGf: 78ric/nri; DHf/DHr: Internal calculation; S°: 78ric/nri; V°: 90rob/cam;
+
+Picromerite
+K2Mg(SO4)2:6H2O = 2.000K+ + 1.000Mg+2 + 2.000SO4-2 + 6.000H2O
+     log_k    -4.324     
+     delta_h  33.490     #kJ/mol        #74nau/ryz
+     -analytic -3.3496813E+3  -4.9577994E-1  1.8218177E+5  1.2128178E+3  -1.0569863E+7
+     #References = LogK/DGf: 84har/mol; DHf/DHr: 74nau/ryz; S°: Internal calculation; V°: 63wyc;
+
+Pirssonite
+Na2Ca(CO3)2:2H2O + 2.000H+ = 2.000HCO3- + 1.000Ca+2 + 2.000Na+ + 2.000H2O
+     log_k    11.746     
+     delta_h  -19.823    #kJ/mol        #Internal calculation
+     -analytic -1.803153E+3  -2.6502443E-1  9.8762262E+4  6.5611765E+2  -5.4095705E+6
+     #References = LogK/DGf: 99kon/kon; DHf/DHr: Internal calculation; S°: 99kon/kon; V°: 63wyc;
+
+Plattnerite
+PbO2 + 2.000H+ = 1.000Pb+2 + 0.500O2 + 1.000H2O
+     log_k     6.561     
+     delta_h  -16.236    #kJ/mol        #98cha
+     -analytic -1.9048846E+2  -2.9141125E-2  1.0244404E+4  7.1138759E+1  -4.1340982E+5
+     #References = LogK/DGf: Internal calculation; DHf/DHr: 98cha; S°: 98cha; Cp: 98cha; V°: 82pan;
+
+Plumbogummite
+PbAl3(PO4)2(OH)5:H2O + 9.000H+ = 3.000Al+3 + 2.000H2PO4- + 1.000Pb+2 + 6.000H2O
+     log_k     9.651     
+     #References = LogK/DGf: 04gab/vie;
+     #References = LogK/DGf: 04gab/vie; V°: 63wyc;
+
+Plumbonacrite
+Pb10O(OH)6(CO3)6 + 14.000H+ = 6.000HCO3- + 10.000Pb+2 + 7.000H2O
+     log_k    19.879     
+     #References = LogK/DGf: 84tay/lop;
+     #References = LogK/DGf: 84tay/lop; V°: 90rob/cam;
+
+Polyhalite
+K2MgCa2(SO4)4:2H2O = 2.000Ca+2 + 2.000K+ + 1.000Mg+2 + 4.000SO4-2 + 2.000H2O
+     log_k   -13.738     
+     #References = LogK/DGf: 84har/mol;
+     #References = LogK/DGf: 84har/mol; V°: 63wyc;
+
+Portlandite
+Ca(OH)2 + 2.000H+ = 1.000Ca+2 + 2.000H2O
+     log_k    22.812     
+     delta_h -130.108    #kJ/mol        #Internal calculation
+     -analytic -2.8492926E+2  -4.4710612E-2  2.1380115E+4  1.0420455E+2  -7.5424917E+5
+     #References = LogK/DGf: 10abla/bou; DHf/DHr: Internal calculation; S°: 98cha; Cp: 99aki/zot; V°: 95rob/hem;
+
+Prehnite
+Ca2Al2Si3O10(OH)2 + 10.000H+ = 2.000Al+3 + 2.000Ca+2 + 3.000H4SiO4
+     log_k    32.596     
+     delta_h -339.617    #kJ/mol        #98cha/kru
+     -analytic -2.6255465E+3  -3.8041883E-1  1.6586587E+5  9.3642007E+2  -9.0549681E+6
+     #References = LogK/DGf: Internal calculation; DHf/DHr: 98cha/kru; S°: 95rob/hem; Cp: 95rob/hem; V°: 95rob/hem;
+
+Pseudomalachite
+Cu5(PO4)2(OH)4 + 8.000H+ = 5.000Cu+2 + 2.000H2PO4- + 4.000H2O
+     log_k    22.037     
+     #References = LogK/DGf: 84nri;
+     #References = LogK/DGf: 84nri; V°: 63wyc;
+
+Pt(element)
+Pt + 0.500O2 + 2.000H+ = 1.000Pt+2 + 1.000H2O
+     log_k    -2.157     
+     delta_h  -24.919    #kJ/mol        #By convention
+     -analytic -4.2540447E+2  -6.6879597E-2  2.4409294E+4  1.5234139E+2  -1.3903575E+6
+     #References = S°: 98sas/sho; Cp: 98sas/sho; V°: 98sas/sho;
+
+PtS2
+PtS2 + 0.750H2O = 1.000Pt+2 + 1.500HS- + 0.250S2O3-2
+     log_k   -74.387     
+     delta_h  392.207    #kJ/mol        #Internal calculation
+     -analytic -1.5937696E+3  -2.5854409E-1  6.6351027E+4  5.7885384E+2  -5.1923221E+6
+     #References = LogK/DGf: 98sas/sho; DHf/DHr: Internal calculation; S°: 98sas/sho; Cp: 98sas/sho; V°: 98sas/sho;
+
+Pyrite
+FeS2 + 0.750H2O = 1.000Fe+2 + 1.500HS- + 0.250S2O3-2
+     log_k   -23.591     
+     delta_h  107.901    #kJ/mol        #05wal/pel
+     -analytic -1.5918872E+3  -2.5774873E-1  8.1293961E+4  5.7833155E+2  -5.2056586E+6
+     #References = LogK/DGf: Internal calculation; DHf/DHr: 05wal/pel; S°: 95rob/hem; Cp: 05wal/pel; V°: 78hel/del;
+
+Pyromorphite
+Pb5(PO4)3OH + 7.000H+ = 3.000H2PO4- + 5.000Pb+2 + 1.000H2O
+     log_k   -18.119     
+     #References = LogK/DGf: 74nri;
+     #References = LogK/DGf: 74nri; V°: 90rob/cam;
+
+Pyromorphite(Br)
+Pb5(PO4)3Br + 6.000H+ = 1.000Br- + 3.000H2PO4- + 5.000Pb+2
+     log_k   -19.420     
+     #References = LogK/DGf: 74nri;
+     #References = LogK/DGf: 74nri; V°: 90rob/cam;
+
+Pyromorphite(Cl)
+Pb5(PO4)3Cl + 6.000H+ = 1.000Cl- + 3.000H2PO4- + 5.000Pb+2
+     log_k   -25.720     
+     #References = LogK/DGf: 74nri;
+     #References = LogK/DGf: 74nri; V°: 63wyc;
+
+Pyromorphite(F)
+Pb5(PO4)3F + 6.000H+ = 1.000F- + 3.000H2PO4- + 5.000Pb+2
+     log_k   -12.920     
+     #References = LogK/DGf: 74nri;
+     #References = LogK/DGf: 74nri; V°: 90rob/cam;
+
+Pyrope(alpha)
+Mg3Al2Si3O12 + 12.000H+ = 2.000Al+3 + 3.000Mg+2 + 3.000H4SiO4
+     log_k    58.930     
+     delta_h -569.383    #kJ/mol        #95rob/hem
+     -analytic -3.1632192E+3  -4.564587E-1  2.0653485E+5  1.1257864E+3  -1.0681752E+7
+     #References = LogK/DGf: Internal calculation; DHf/DHr: 95rob/hem; S°: 78hel/del,78rob/hem; Cp: 78hel/del,78rob/hem; V°: 78hel/del,78rob/hem;
+
+Pyrophyllite
+Al2Si4O10(OH)2 + 6.000H+ + 4.000H2O = 2.000Al+3 + 4.000H4SiO4
+     log_k    -0.418     
+     delta_h -128.924    #kJ/mol        #95rob/hem
+     -analytic -2.3595061E+3  -3.237303E-1  1.4585394E+5  8.3524091E+2  -8.9193526E+6
+     #References = LogK/DGf: Internal calculation; DHf/DHr: 95rob/hem; S°: 95rob/hem; Cp: 76rob/hem; V°: 95rob/hem;
+
+Pyroxene(CaAl)
+CaAl(AlSi)O6 + 8.000H+ = 2.000Al+3 + 1.000Ca+2 + 1.000H4SiO4 + 2.000H2O
+     log_k    36.234     
+     delta_h -370.792    #kJ/mol        #Internal calculation
+     -analytic -1.5908243E+3  -2.4603865E-1  1.0453251E+5  5.681931E+2  -4.9909659E+6
+     #References = LogK/DGf: 78hel/del,92ajoh; DHf/DHr: Internal calculation; S°: 78hel/del,92ajoh; Cp: 78hel/del,92ajoh; V°: 78hel/del,92ajoh;
+
+Pyrrhotite
+FeS + 1.000H+ = 1.000Fe+2 + 1.000HS-
+     log_k    -3.679     
+     delta_h  -10.009    #kJ/mol        #05wal/pel
+     -analytic -1.1321823E+3  -1.8235764E-1  6.1304821E+4  4.1103628E+2  -3.5403537E+6
+     #References = LogK/DGf: Internal calculation; DHf/DHr: 05wal/pel; S°: 05wal/pel; Cp: 05wal/pel; V°: 78hel/del;
+
+Quartz(alpha)
+SiO2 + 2.000H2O = 1.000H4SiO4
+     log_k    -3.734     
+     delta_h  23.499     #kJ/mol        #82ric/bot
+     -analytic -3.5374911E+2  -4.1888083E-2  2.18041E+4  1.2419287E+2  -1.5942862E+6
+     #References = LogK/DGf: Internal calculation; DHf/DHr: 82ric/bot; S°: 82ric/bot; Cp: 82ric/bot; V°: 95rob/hem;
+
+Quartz(beta)
+SiO2 + 2.000H2O = 1.000H4SiO4
+     log_k    -3.502     
+     #delta_h   0.000     #kJ/mol        
+     -analytic -3.4680063E+2  -4.1000884E-2  2.1497205E+4  1.2167536E+2  -1.5695706E+6
+     #References = LogK/DGf: Internal calculation; Cp: 89cox/wag; V°: Default value;
+
+Realgar
+AsS + 0.250O2 + 2.500H2O = 1.000H2AsO3- + 1.000HS- + 2.000H+
+     log_k    -7.800     
+     delta_h  24.594     #kJ/mol        #Internal calculation
+     -analytic -1.0034543E+3  -1.6631516E-1  5.2749124E+4  3.654584E+2  -3.1986476E+6
+     #References = LogK/DGf: 13bla/las; DHf/DHr: Internal calculation; S°: 96pok/gou; Cp: 96pok/gou; V°: 96pok/gou;
+
+Rh(element)
+Rh + 0.500O2 + 2.000H+ = 1.000Rh+2 + 1.000H2O
+     log_k    22.694     
+     delta_h -169.367    #kJ/mol        #98sas/sho
+     -analytic -4.2198365E+2  -6.5807108E-2  3.1965536E+4  1.5071669E+2  -1.409249E+6
+     #References = LogK/DGf: Internal calculation; S°: 98sas/sho; Cp: 98sas/sho; V°: 98sas/sho;
+
+Rh2O(s)
+Rh2O + 0.6666675O2 + 4.66667H+ = 1.33333Rh+2 + 0.66667Rh+3 + 2.333335H2O
+     log_k    32.170     
+     delta_h -297.073    #kJ/mol        #Internal calculation
+     -analytic -9.2880217E+2  -1.4590429E-1  6.5217476E+4  3.3096914E+2  -2.9537693E+6
+     #References = LogK/DGf: 98sas/sho; DHf/DHr: Internal calculation; S°: 98sas/sho; Cp: 98sas/sho; V°: Default value;
+
+Rh2O3(s)
+Rh2O3 + 6.000H+ = 2.000Rh+3 + 3.000H2O
+     log_k    12.342     
+     delta_h -213.359    #kJ/mol        #Internal calculation
+     -analytic -1.0500191E+3  -1.6722402E-1  6.5471364E+4  3.7474604E+2  -3.0808349E+6
+     #References = LogK/DGf: 98sas/sho; DHf/DHr: Internal calculation; S°: 98sas/sho; Cp: 98sas/sho; V°: 98sas/sho;
+
+Rhodochrosite
+MnCO3 + 1.000H+ = 1.000HCO3- + 1.000Mn+2
+     log_k     0.230     
+     delta_h  -22.001    #kJ/mol        #Internal calculation
+     -analytic -8.9448089E+2  -1.4475403E-1  4.9047875E+4  3.2517342E+2  -2.7786359E+6
+     #References = LogK/DGf: 78hel/del; DHf/DHr: Internal calculation; S°: 78hel/del; Cp: 78hel/del; V°: 78hel/del;
+
+Riebeckite
+Na2(Fe3Fe2)Si8O22(OH)2 + 14.000H+ + 8.000H2O = 3.000Fe+2 + 2.000Na+ + 8.000H4SiO4 + 2.000Fe+3
+     log_k     9.199     
+     delta_h -197.377    #kJ/mol        #98hol/pow
+     -analytic -5.0079102E+3  -6.7170777E-1  3.0608951E+5  1.7785742E+3  -1.8686839E+7
+     #References = LogK/DGf: Internal calculation; DHf/DHr: 98hol/pow; S°: 98hol/pow; Cp: 95rob/hem; V°: 78hel/del;
+
+Rockbridgite(Zn)
+ZnFe4(PO4)3(OH)5 + 11.000H+ = 4.000Fe+3 + 3.000H2PO4- + 1.000Zn+2 + 5.000H2O
+     log_k     1.837     
+     #References = LogK/DGf: 84nri;
+     #References = LogK/DGf: 84nri; V°: Default value;
+
+Romarchite
+SnO + 2.000H+ = 1.000Sn+2 + 1.000H2O
+     log_k     2.229     
+     delta_h  -13.896    #kJ/mol        #89cox/wag
+     -analytic -3.110607E+2  -4.7538033E-2  1.782514E+4  1.1273586E+2  -1.0027505E+6
+     #References = LogK/DGf: Internal calculation; DHf/DHr: 89cox/wag; S°: 89cox/wag; Cp: 89cox/wag; V°: 95rob/hem;
+
+Romerite
+Fe3(SO4)4:14H2O = 2.000Fe+3 + 4.000SO4-2 + 1.000Fe+2 + 14.000H2O
+     log_k   -11.628     
+     delta_h  -96.980    #kJ/mol        #02hem/sea
+     -analytic -7.0143861E+3  -1.0479409E+0  3.8581548E+5  2.5322294E+3  -2.1749259E+7
+     #References = LogK/DGf: Internal calculation; DHf/DHr: 02hem/sea; S°: 02hem/sea; V°: 90rob/cam;
+
+Rozenite
+FeSO4:4H2O = 1.000Fe+2 + 1.000SO4-2 + 4.000H2O
+     log_k    -1.696     
+     delta_h  -14.960    #kJ/mol        #02cho/sea
+     -analytic -1.7627909E+3  -2.59975E-1  9.6675812E+4  6.3675286E+2  -5.4446565E+6
+     #References = LogK/DGf: 02cho/sea; DHf/DHr: 02cho/sea; S°: Internal calculation; V°: 90rob/cam;
+
+Ru(element)
+Ru + 0.500O2 + 2.000H+ = 1.000Ru+2 + 1.000H2O
+     log_k    16.681     
+     delta_h -132.285    #kJ/mol        #Internal calculation
+     -analytic -4.2170452E+2  -6.5535745E-2  3.0046781E+4  1.5073586E+2  -1.4079513E+6
+     #References = DHf/DHr: Internal calculation; S°: 98sas/sho; Cp: 98sas/sho; V°: 98sas/sho;
+
+RuO2(s)
+RuO2 + 3.000H+ = 1.000Ru+3 + 0.250O2 + 1.500H2O
+     log_k   -13.121     
+     delta_h  10.393     #kJ/mol        #Internal calculation
+     -analytic -4.3559843E+2  -7.045936E-2  2.0658276E+4  1.5613632E+2  -1.080241E+6
+     #References = LogK/DGf: 98sas/sho; DHf/DHr: Internal calculation; S°: 98sas/sho; Cp: 98sas/sho; V°: 98sas/sho;
+
+Rutile
+TiO2 + 2.000H2O = 1.000Ti(OH)4
+     log_k    -8.861     
+     delta_h   0.300     #kJ/mol        #89cox/wag
+     -analytic -4.6738595E+2  -3.2546139E-2  2.3089926E+4  1.6138804E+2  -7.6089683E+5
+     #References = LogK/DGf: Internal calculation; DHf/DHr: 89cox/wag; S°: 89cox/wag; Cp: 89cox/wag; V°: 95rob/hem;
+
+S(alpha)
+S + 1.000H2O = 1.000HS- + 0.500O2 + 1.000H+
+     log_k   -45.140     
+     delta_h  263.463    #kJ/mol        #By convention
+     -analytic -5.3915576E+2  -8.8467883E-2  1.5130512E+4  1.9737497E+2  -1.6665249E+6
+     #References = S°: 89cox/wag; Cp: 11par/cor; V°: 11par/cor;
+
+S(beta)
+S + 1.000H2O = 1.000HS- + 0.500O2 + 1.000H+
+     log_k   -45.128     
+     #delta_h   0.000     #kJ/mol        
+     -analytic -5.3856231E+2  -8.8389178E-2  1.5118745E+4  1.9714171E+2  -1.6654188E+6
+     #References = LogK/DGf: Internal calculation; Cp: 11par/cor; V°: Default value;
+
+S(gamma)
+S + 1.000H2O = 1.000HS- + 0.500O2 + 1.000H+
+     log_k   -45.089     
+     #delta_h   0.000     #kJ/mol        
+     -analytic -5.2201078E+2  -8.6900678E-2  1.4085028E+4  1.9135181E+2  -1.5909958E+6
+     #References = LogK/DGf: Internal calculation; Cp: 11par/cor; V°: Default value;
+
+Sanidine
+K(AlSi3)O8 + 4.000H+ + 4.000H2O = 1.000Al+3 + 1.000K+ + 3.000H4SiO4
+     log_k     0.620     
+     delta_h  -58.203    #kJ/mol        #95rob/hem
+     -analytic -1.6040776E+3  -2.1368942E-1  9.9754212E+4  5.6769011E+2  -6.3008126E+6
+     #References = LogK/DGf: Internal calculation; DHf/DHr: 95rob/hem; S°: 95rob/hem; Cp: 06bla/pia; V°: 78hel/del;
+
+Saponite(Ca)
+Ca0.17Mg3Al0.34Si3.66O10(OH)2 + 7.360H+ + 2.640H2O = 0.340Al+3 + 0.170Ca+2 + 3.000Mg+2 + 3.660H4SiO4
+     log_k    29.355     
+     delta_h -262.766    #kJ/mol        #15bla/vie
+     -analytic -2.5667428E+3  -3.4039957E-1  1.6475488E+5  9.099285E+2  -9.472597E+6
+     #References = LogK/DGf: Internal calculation; DHf/DHr: 15bla/vie; S°: 15bla/vie; Cp: 15bla/vie; V°: 15bla/vie;
+
+Saponite(FeCa)
+Ca0.17Mg2FeAl0.34Si3.66O10(OH)2 + 7.360H+ + 2.640H2O = 0.340Al+3 + 0.170Ca+2 + 1.000Fe+2 + 2.000Mg+2 + 3.660H4SiO4
+     log_k    26.569     
+     delta_h -250.636    #kJ/mol        #15bla/vie
+     -analytic -2.5356344E+3  -3.373844E-1  1.6236385E+5  8.9871835E+2  -9.386812E+6
+     #References = LogK/DGf: Internal calculation; DHf/DHr: 15bla/vie; S°: 15bla/vie; Cp: 15bla/vie; V°: 15bla/vie;
+
+Saponite(FeK)
+K0.34Mg2FeAl0.34Si3.66O10(OH)2 + 7.360H+ + 2.640H2O = 0.340Al+3 + 1.000Fe+2 + 0.340K+ + 2.000Mg+2 + 3.660H4SiO4
+     log_k    25.398     
+     delta_h -232.093    #kJ/mol        #15bla/vie
+     -analytic -2.515955E+3  -3.3384661E-1  1.6058454E+5  8.9209651E+2  -9.3470003E+6
+     #References = LogK/DGf: Internal calculation; DHf/DHr: 15bla/vie; S°: 15bla/vie; Cp: 15bla/vie; V°: 15bla/vie;
+
+Saponite(FeMg)
+Mg0.17Mg2FeAl0.34Si3.66O10(OH)2 + 7.360H+ + 2.640H2O = 0.340Al+3 + 1.000Fe+2 + 2.170Mg+2 + 3.660H4SiO4
+     log_k    26.022     
+     delta_h -251.806    #kJ/mol        #15bla/vie
+     -analytic -2.5507675E+3  -3.3914471E-1  1.6323608E+5  9.0384868E+2  -9.4321235E+6
+     #References = LogK/DGf: Internal calculation; DHf/DHr: 15bla/vie; S°: 15bla/vie; Cp: 15bla/vie; V°: 15bla/vie;
+
+Saponite(FeNa)
+Na0.34Mg2FeAl0.34Si3.66O10(OH)2 + 7.360H+ + 2.640H2O = 0.340Al+3 + 1.000Fe+2 + 2.000Mg+2 + 0.340Na+ + 3.660H4SiO4
+     log_k    25.896     
+     delta_h -240.711    #kJ/mol        #15bla/vie
+     -analytic -2.5368817E+3  -3.3606965E-1  1.6211086E+5  8.9919435E+2  -9.3999007E+6
+     #References = LogK/DGf: Internal calculation; DHf/DHr: 15bla/vie; S°: 15bla/vie; Cp: 15bla/vie; V°: 15bla/vie;
+
+Saponite(K)
+K0.33Mg3Al0.33Si3.67O10(OH)2 + 7.320H+ + 2.680H2O = 0.330Al+3 + 0.330K+ + 3.000Mg+2 + 3.670H4SiO4
+     log_k    27.430     
+     delta_h -239.483    #kJ/mol        #15bla/vie
+     -analytic -2.544416E+3  -3.3629993E-1  1.6263915E+5  9.0231366E+2  -9.4312976E+6
+     #References = LogK/DGf: Internal calculation; DHf/DHr: 15bla/vie; S°: 15bla/vie; Cp: 15bla/vie; V°: 15bla/vie;
+
+Saponite(Mg)
+Mg0.17Mg3Al0.34Si3.66O10(OH)2 + 7.360H+ + 2.640H2O = 0.340Al+3 + 3.170Mg+2 + 3.660H4SiO4
+     log_k    28.810     
+     delta_h -263.946    #kJ/mol        #15bla/vie
+     -analytic -2.5818719E+3  -3.4215988E-1  1.6562747E+5  9.1505763E+2  -9.5179085E+6
+     #References = LogK/DGf: Internal calculation; DHf/DHr: 15bla/vie; S°: 15bla/vie; Cp: 15bla/vie; V°: 15bla/vie;
+
+Saponite(Na)
+Na0.33Mg3Al0.33Si3.67O10(OH)2 + 7.320H+ + 2.680H2O = 0.330Al+3 + 3.000Mg+2 + 0.330Na+ + 3.670H4SiO4
+     log_k    27.971     
+     delta_h -248.219    #kJ/mol        #15bla/vie
+     -analytic -2.5647603E+3  -3.3846001E-1  1.6414122E+5  9.0921188E+2  -9.482682E+6
+     #References = LogK/DGf: Internal calculation; DHf/DHr: 15bla/vie; S°: 15bla/vie; Cp: 15bla/vie; V°: 15bla/vie;
+
+Saponite(SapCa)
+(Na0.394K0.021Ca0.038)(Si3.569Al0.397)(Mg2.949Fe0.055)O10(OH)2 + 7.724H+ + 2.276H2O = 0.397Al+3 + 0.038Ca+2 + 0.034Fe+3 + 0.021K+ + 2.949Mg+2 + 0.394Na+ + 3.569H4SiO4 + 0.021Fe+2
+     log_k    31.473     
+     delta_h -277.172    #kJ/mol        #13gai/bla
+     -analytic -2.5790231E+3  -3.508959E-1  1.6429225E+5  9.168404E+2  -9.2969386E+6
+     #References = LogK/DGf: Internal calculation; DHf/DHr: 13gai/bla; S°: 13gai/bla; Cp: 09gai; V°: 13gai/bla;
+
+Sb(element)
+Sb + 0.750O2 + 1.500H2O = 1.000Sb(OH)3
+     log_k    52.745     
+     delta_h -316.199    #kJ/mol        #Internal calculation
+     -analytic -3.9870715E+1  -1.2316823E-2  1.7752813E+4  1.5100207E+1  -5.509819E+4
+     #References = DHf/DHr: Internal calculation; S°: 94aki/zot; Cp: 94aki/zot; V°: 94aki/zot;
+
+Scholzite
+CaZn2(PO4)2:2H2O + 4.000H+ = 1.000Ca+2 + 2.000H2PO4- + 2.000Zn+2 + 2.000H2O
+     log_k     7.425     
+     #References = LogK/DGf: 84nri;
+     #References = LogK/DGf: 84nri; V°: 63wyc;
+
+Schultenite
+PbHAsO4 + 1.000H+ = 1.000H2AsO4- + 1.000Pb+2
+     log_k    -5.410     
+     #References = LogK/DGf: 01gas/aza;
+     #References = LogK/DGf: 01gas/aza; V°: 00bla/bid;
+
+Schwertmannite
+Fe8O8(OH)6SO4:8H2O + 22.000H+ = 8.000Fe+3 + 1.000SO4-2 + 22.000H2O
+     log_k     8.982     
+     #References = LogK/DGf: 04maj/nav;
+     #References = LogK/DGf: 04maj/nav; V°: 90rob/cam;
+
+Scolecite
+CaAl2Si3O10:3H2O + 8.000H+ = 2.000Al+3 + 1.000Ca+2 + 3.000H4SiO4 + 1.000H2O
+     log_k    16.647     
+     delta_h -233.213    #kJ/mol        #83joh/flo
+     -analytic -2.3692738E+3  -3.4026162E-1  1.4623007E+5  8.4431312E+2  -8.2035956E+6
+     #References = LogK/DGf: Internal calculation; DHf/DHr: 83joh/flo; S°: 83joh/flo; Cp: 83joh/flo; V°: 95rob/hem;
+
+Scorodite
+FeAsO4:2H2O + 2.000H+ = 1.000H2AsO4- + 1.000Fe+3 + 2.000H2O
+     log_k    -7.368     
+     delta_h  -21.409    #kJ/mol        #11maj/dra
+     -analytic -1.0365332E+3  -1.6539267E-1  5.5820815E+4  3.7435481E+2  -3.1169074E+6
+     #References = LogK/DGf: 06lan/mah; DHf/DHr: 11maj/dra; S°: Internal calculation; Cp: 90pap/ber; V°: 00bla/bid;
+
+Scorodite(am)
+FeAsO4:2H2O + 2.000H+ = 1.000H2AsO4- + 1.000Fe+3 + 2.000H2O
+     log_k    -4.538     
+     #References = LogK/DGf: 06lan/mah;
+     #References = LogK/DGf: 06lan/mah; V°: 00bla/bid;
+
+Sellaite
+MgF2 = 2.000F- + 1.000Mg+2
+     log_k    -9.220     
+     delta_h  -13.500    #kJ/mol        #89cox/wag
+     -analytic -1.7205734E+3  -2.7422476E-1  9.3940935E+4  6.2238979E+2  -5.5139817E+6
+     #References = LogK/DGf: Internal calculation; DHf/DHr: 89cox/wag; S°: 89cox/wag; Cp: 89cox/wag; V°: 95rob/hem;
+
+Senarmontite
+Sb2O3 + 3.000H2O = 2.000Sb(OH)3
+     log_k    -9.835     
+     delta_h  67.343     #kJ/mol        #Internal calculation
+     -analytic 1.8477675E+2  1.7342449E-2  -1.8040472E+4  -6.1767774E+1  1.2058989E+6
+     #References = LogK/DGf: 03zot/shi; DHf/DHr: Internal calculation; S°: 03zot/shi; Cp: 03zot/shi; V°: 03zot/shi;
+
+Sepiolite
+Mg4Si6O15(OH)2:6H2O + 8.000H+ + 1.000H2O = 4.000Mg+2 + 6.000H4SiO4
+     log_k    31.419     
+     delta_h -225.784    #kJ/mol        #Internal calculation
+     -analytic -3.4714843E+3  -4.4714531E-1  2.1930423E+5  1.2318165E+3  -1.3101111E+7
+     #References = LogK/DGf: 88sto; DHf/DHr: Internal calculation; S°: 88sto; Cp: 88sto; V°: 88sto;
+
+Siderite
+FeCO3 + 1.000H+ = 1.000HCO3- + 1.000Fe+2
+     log_k    -0.273     
+     delta_h  -27.862    #kJ/mol        #Internal calculation
+     -analytic -9.0290711E+2  -1.4586154E-1  4.9930776E+4  3.2756069E+2  -2.8333705E+6
+     #References = LogK/DGf: 04chi; DHf/DHr: Internal calculation; S°: 04chi; Cp: 04chi; V°: 78hel/del,85hel;
+
+Siderophyllite
+KFe2Al3Si2O10(OH)2 + 14.000H+ = 3.000Al+3 + 2.000Fe+2 + 1.000K+ + 2.000H4SiO4 + 4.000H2O
+     log_k    40.570     
+     delta_h -480.112    #kJ/mol        #90hol/pow
+     -analytic -2.9500852E+3  -4.434036E-1  1.8546339E+5  1.0536299E+3  -9.4520282E+6
+     #References = LogK/DGf: Internal calculation; DHf/DHr: 90hol/pow; S°: 90hol/pow; Cp: 90hol/pow; V°: 90hol/pow;
+
+Siderotil
+FeSO4:5H2O = 1.000Fe+2 + 1.000SO4-2 + 5.000H2O
+     log_k    -2.235     
+     delta_h  -4.190     #kJ/mol        #02hem/sea
+     -analytic -1.7787588E+3  -2.585467E-1  9.6809893E+4  6.4251488E+2  -5.4183498E+6
+     #References = LogK/DGf: Internal calculation; DHf/DHr: 02hem/sea; S°: 02hem/sea; V°: 90rob/cam;
+
+Sillimanite
+Al2SiO5 + 6.000H+ = 2.000Al+3 + 1.000H4SiO4 + 1.000H2O
+     log_k    16.570     
+     delta_h -247.845    #kJ/mol        #Internal calculation
+     -analytic -1.3428885E+3  -2.0513363E-1  8.5642987E+4  4.7774773E+2  -4.3366238E+6
+     #References = LogK/DGf: 78hel/del; DHf/DHr: Internal calculation; S°: 78hel/del; Cp: 78hel/del; V°: 78hel/del;
+
+Smectite(MX80)
+Na0.409K0.024Ca0.009(Si3.738Al0.262)(Al1.598Mg0.214Fe0.208)O10(OH)2 + 7.048H+ + 2.952H2O = 1.860Al+3 + 0.009Ca+2 + 0.173Fe+3 + 0.024K+ + 0.214Mg+2 + 0.409Na+ + 3.738H4SiO4 + 0.035Fe+2
+     log_k     5.278     
+     delta_h -175.308    #kJ/mol        #12gai/bla
+     -analytic -2.4267042E+3  -3.3712249E-1  1.5038583E+5  8.6021197E+2  -8.9284687E+6
+     #References = LogK/DGf: Internal calculation; DHf/DHr: 12gai/bla; S°: 12gai/bla; Cp: 12gai/bla; V°: 12gai/bla;
+
+Smectite(MX80:3.989H2O)
+Na0.409K0.024Ca0.009(Si3.738Al0.262)(Al1.598Mg0.214Fe0.208)O10(OH)2:3.989H2O + 7.048H+ = 1.860Al+3 + 0.009Ca+2 + 0.173Fe+3 + 0.024K+ + 0.214Mg+2 + 0.409Na+ + 3.738H4SiO4 + 0.035Fe+2 + 1.037H2O
+     log_k     1.774     
+     delta_h -148.524    #kJ/mol        #12gai/bla
+     -analytic -2.3838609E+3  -3.2232449E-1  1.4844358E+5  8.4261556E+2  -8.9910004E+6
+     #References = LogK/DGf: Internal calculation; DHf/DHr: 12gai/bla; S°: 12gai/bla; Cp: 12gai/bla; V°: 12gai/bla;
+
+Smectite(MX80:5.189H2O)
+Na0.409K0.024Ca0.009(Si3.738Al0.262)(Al1.598Mg0.214Fe0.208)O10(OH)2:5.189H2O + 7.048H+ = 1.860Al+3 + 0.009Ca+2 + 0.173Fe+3 + 0.024K+ + 0.214Mg+2 + 0.409Na+ + 3.738H4SiO4 + 0.035Fe+2 + 2.237H2O
+     log_k     1.435     
+     delta_h -140.430    #kJ/mol        #12gai/bla
+     -analytic -2.3706061E+3  -3.2008903E-1  1.4737914E+5  8.3812012E+2  -8.9524821E+6
+     #References = LogK/DGf: Internal calculation; DHf/DHr: 12gai/bla; S°: 12gai/bla; Cp: 12gai/bla; V°: 12gai/bla;
+
+Smithsonite
+ZnCO3 + 1.000H+ = 1.000HCO3- + 1.000Zn+2
+     log_k    -0.620     
+     delta_h  -24.415    #kJ/mol        #13pow/bro
+     -analytic -9.2301285E+2  -1.4773149E-1  5.0911225E+4  3.3471433E+2  -2.8932044E+6
+     #References = LogK/DGf: 13pow/bro; DHf/DHr: 13pow/bro; S°: Internal calculation; Cp: 18las/bla; V°: 78hel/del;
+
+Sn(alpha)
+Sn + 0.500O2 + 2.000H+ = 1.000Sn+2 + 1.000H2O
+     log_k    47.810     
+     delta_h -288.539    #kJ/mol        #By convention
+     -analytic -3.9316687E+2  -6.1216051E-2  3.7388231E+4  1.4132387E+2  -1.4106793E+6
+     #References = LogK/DGf: Internal calculation; S°: 85jac/hel; Cp: 85jac/hel; V°: 85jac/hel;
+
+Sn(beta)
+Sn + 0.500O2 + 2.000H+ = 1.000Sn+2 + 1.000H2O
+     log_k    48.308     
+     #delta_h   0.000     #kJ/mol        
+     -analytic -3.9004193E+2  -6.0527637E-2  3.7613102E+4  1.3987461E+2  -1.4106793E+6
+     #References = LogK/DGf: Internal calculation; V°: Default value;
+
+Spencerite
+Zn4(PO4)2(OH)2:3H2O + 6.000H+ = 2.000H2PO4- + 4.000Zn+2 + 5.000H2O
+     log_k    16.800     
+     #References = LogK/DGf: 84nri;
+     #References = LogK/DGf: 84nri; V°: 63wyc;
+
+Spessartine(alpha)
+Mn3Al2Si3O12 + 12.000H+ = 2.000Al+3 + 3.000Mn+2 + 3.000H4SiO4
+     log_k    49.887     
+     delta_h -471.069    #kJ/mol        #98hol/pow
+     -analytic -3.0782231E+3  -4.4800236E-1  1.9682378E+5  1.0986866E+3  -1.0409112E+7
+     #References = LogK/DGf: Internal calculation; DHf/DHr: 98hol/pow; S°: 78hel/del; Cp: 78hel/del; V°: 78hel/del;
+
+Sphaerocobaltite
+CoCO3 + 1.000H+ = 1.000HCO3- + 1.000Co+2
+     log_k    -0.873     
+     delta_h  -24.122    #kJ/mol        #Internal calculation
+     -analytic -9.0848908E+2  -1.4524556E-1  5.0272924E+4  3.2921793E+2  -2.8733445E+6
+     #References = LogK/DGf: 99gra; DHf/DHr: Internal calculation; S°: 74nau/ryz; Cp: 74nau/ryz; V°: 90rob/cam;
+
+Sphalerite
+ZnS + 1.000H+ = 1.000HS- + 1.000Zn+2
+     log_k   -11.145     
+     delta_h  33.421     #kJ/mol        #14aki/tag
+     -analytic -9.721935E+2  -1.5451455E-1  5.0956629E+4  3.5205735E+2  -3.1055331E+6
+     #References = LogK/DGf: Internal calculation; DHf/DHr: 14aki/tag; S°: 78hel/del; Cp: 14aki/tag; V°: 78hel/del;
+
+Spinel
+MgAl2O4 + 8.000H+ = 2.000Al+3 + 1.000Mg+2 + 4.000H2O
+     log_k    37.856     
+     delta_h -399.057    #kJ/mol        #Internal calculation
+     -analytic -1.3571269E+3  -2.1829196E-1  8.9808713E+4  4.8560142E+2  -3.7994678E+6
+     #References = LogK/DGf: 78hel/del; DHf/DHr: Internal calculation; S°: 78hel/del; Cp: 78hel/del; V°: 78hel/del;
+
+Spingcreekite
+BaV3(PO4)2(OH)5:H2O + 9.000H+ = 1.000Ba+2 + 2.000H2PO4- + 3.000V+3 + 6.000H2O
+     log_k     7.607     
+     #References = LogK/DGf: 04gab/vie;
+     #References = LogK/DGf: 04gab/vie; V°: Default value;
+
+Sr(element)
+Sr + 0.500O2 + 2.000H+ = 1.000Sr+2 + 1.000H2O
+     log_k   141.780     
+     delta_h -830.663    #kJ/mol        #By convention
+     -analytic -3.7926603E+2  -5.8081797E-2  6.4803064E+4  1.3582543E+2  -1.3403758E+6
+     #References = S°: 98cha; Cp: 98cha; V°: 95rob/hem;
+
+Sr(OH)2
+Sr(OH)2 + 2.000H+ = 1.000Sr+2 + 2.000H2O
+     log_k    27.516     
+     delta_h -153.670    #kJ/mol        #98cha
+     -analytic -3.1110535E+2  -4.4757502E-2  2.478162E+4  1.1280107E+2  -9.1307436E+5
+     #References = LogK/DGf: Internal calculation; DHf/DHr: 98cha; S°: 98cha; Cp: 98cha; V°: 94pan;
+
+Sr(OH)2:8H2O
+Sr(OH)2:8H2O + 2.000H+ = 1.000Sr+2 + 10.000H2O
+     log_k    24.330     
+     delta_h  -57.000    #kJ/mol        #82wag/eva
+     -analytic -5.3417288E+2  -4.5999427E-2  2.9973392E+4  1.9461183E+2  -8.7717847E+5
+     #References = LogK/DGf: 98fel/dix; DHf/DHr: 82wag/eva; S°: Internal calculation; V°: Default value;
+
+Sr2SiO4
+Sr2SiO4 + 4.000H+ = 1.000H4SiO4 + 2.000Sr+2
+     log_k    43.253     
+     #References = LogK/DGf: 82wag/eva;
+     #References = LogK/DGf: 82wag/eva; V°: Default value;
+
+Sr3(AsO4)2
+Sr3(AsO4)2 + 4.000H+ = 2.000H2AsO4- + 3.000Sr+2
+     log_k    20.630     
+     #References = LogK/DGf: 01gas/aza;
+     #References = LogK/DGf: 01gas/aza; V°: Default value;
+
+Sr3(PO4)2
+Sr3(PO4)2 + 4.000H+ = 2.000H2PO4- + 3.000Sr+2
+     log_k    10.530     
+     delta_h -147.900    #kJ/mol        #06bla/ign
+     -analytic -2.2047977E+3  -3.3955304E-1  1.2658427E+5  7.9576591E+2  -6.8511138E+6
+     #References = LogK/DGf: 06bla/ign; DHf/DHr: 06bla/ign; S°: Internal calculation; V°: Default value;
+
+Sr5(PO4)3(OH)
+Sr5(PO4)3(OH) + 7.000H+ = 3.000H2PO4- + 5.000Sr+2 + 1.000H2O
+     log_k     7.171     
+     delta_h -261.630    #kJ/mol        #95jem/che
+     -analytic -3.5037126E+3  -5.3365266E-1  2.0153503E+5  1.258938E+3  -1.0766742E+7
+     #References = LogK/DGf: 05kin/par; DHf/DHr: 95jem/che; S°: Internal calculation; V°: Default value;
+
+SrCl2
+SrCl2 = 2.000Cl- + 1.000Sr+2
+     log_k     8.644     
+     delta_h  -59.210    #kJ/mol        #98cha
+     -analytic -1.5278114E+3  -2.4779477E-1  8.7032436E+4  5.55833E+2  -5.0621001E+6
+     #References = LogK/DGf: Internal calculation; DHf/DHr: 98cha; S°: 98cha; Cp: 98cha; V°: 01mer/vie;
+
+SrCl2:2H2O
+SrCl2:2H2O = 2.000Cl- + 1.000Sr+2 + 2.000H2O
+     log_k     3.470     
+     delta_h  -18.720    #kJ/mol        #82wag/eva
+     -analytic -1.535214E+3  -2.4563477E-1  8.5215308E+4  5.5875189E+2  -5.0215008E+6
+     #References = LogK/DGf: Internal calculation; DHf/DHr: 82wag/eva; S°: 82wag/eva; Cp: 82wag/eva; V°: 01mer/vie;
+
+SrCl2:6H2O
+SrCl2:6H2O = 2.000Cl- + 1.000Sr+2 + 6.000H2O
+     log_k     1.621     
+     delta_h  23.760     #kJ/mol        #82wag/eva
+     -analytic -1.6486766E+3  -2.3890624E-1  8.7953959E+4  5.9877764E+2  -4.8987622E+6
+     #References = LogK/DGf: Internal calculation; DHf/DHr: 82wag/eva; S°: 82wag/eva; V°: 01mer/vie;
+
+SrCl2:H2O
+SrCl2:H2O = 2.000Cl- + 1.000Sr+2 + 1.000H2O
+     log_k     4.910     
+     delta_h  -34.090    #kJ/mol        #82wag/eva
+     -analytic -1.5321006E+3  -2.4688805E-1  8.5890167E+4  5.5741804E+2  -5.044789E+6
+     #References = LogK/DGf: Internal calculation; DHf/DHr: 82wag/eva; S°: 82wag/eva; Cp: 82wag/eva; V°: 01mer/vie;
+
+SrCrO4
+SrCrO4 = 1.000CrO4-2 + 1.000Sr+2
+     log_k    -4.650     
+     delta_h  -10.124    #kJ/mol        #Internal calculation
+     -analytic -1.6563926E+3  -2.6000196E-1  9.1561204E+4  5.9947259E+2  -5.4395197E+6
+     #References = LogK/DGf: 97smi/mar; DHf/DHr: Internal calculation; S°: 97smi/mar; V°: Default value;
+
+SrHPO4
+SrHPO4 + 1.000H+ = 1.000H2PO4- + 1.000Sr+2
+     log_k     0.280     
+     delta_h  -19.487    #kJ/mol        #Internal calculation
+     -analytic -9.4351476E+2  -1.4553192E-1  5.2043824E+4  3.4175408E+2  -2.9351666E+6
+     #References = LogK/DGf: 97smi/mar; DHf/DHr: Internal calculation; S°: 82wag/eva; V°: Default value;
+
+SrO
+SrO + 2.000H+ = 1.000Sr+2 + 1.000H2O
+     log_k    41.977     
+     delta_h -244.690    #kJ/mol        #98cha
+     -analytic -3.0548702E+2  -4.6169573E-2  2.929319E+4  1.1054806E+2  -9.3910125E+5
+     #References = LogK/DGf: Internal calculation; DHf/DHr: 98cha; S°: 98cha; Cp: 98cha; V°: 95rob/hem;
+
+SrS
+SrS + 1.000H+ = 1.000HS- + 1.000Sr+2
+     log_k    14.685     
+     delta_h  -93.570    #kJ/mol        #74nau/ryz
+     -analytic -9.4569551E+2  -1.4806485E-1  5.6587654E+4  3.4309608E+2  -3.0436321E+6
+     #References = LogK/DGf: Internal calculation; DHf/DHr: 74nau/ryz; S°: 82wag/eva; V°: 87pan/mah;
+
+SrSiO3
+SrSiO3 + 2.000H+ + 1.000H2O = 1.000H4SiO4 + 1.000Sr+2
+     log_k    13.163     
+     delta_h  -77.941    #kJ/mol        #82wag/eva
+     -analytic -6.4877499E+2  -8.5691266E-2  4.3155067E+4  2.307548E+2  -2.5107164E+6
+     #References = LogK/DGf: Internal calculation; DHf/DHr: 82wag/eva; S°: 74nau/ryz; Cp: 74nau/ryz; V°: 94pan;
+
+Staurolite
+Fe2Al9Si4O23(OH) + 31.000H+ = 9.000Al+3 + 2.000Fe+2 + 4.000H4SiO4 + 8.000H2O
+     log_k   216.340     
+     delta_h -1956.484   #kJ/mol        #87woo/gar
+     -analytic -6.5297334E+3  -1.0061427E+0  4.5225123E+5  2.3281295E+3  -2.0588442E+7
+     #References = LogK/DGf: Internal calculation; DHf/DHr: 87woo/gar; S°: 78hel/del; Cp: 78hel/del; V°: 78hel/del;
+
+Stellerite
+Ca2Al4Si14O36:14H2O + 16.000H+ + 6.000H2O = 4.000Al+3 + 2.000Ca+2 + 14.000H4SiO4
+     log_k     6.989     
+     delta_h -292.435    #kJ/mol        #01fri/neu
+     -analytic -7.2181141E+3  -9.5602824E-1  4.4808837E+5  2.5546613E+3  -2.7921039E+7
+     #References = LogK/DGf: Internal calculation; DHf/DHr: 01fri/neu; S°: 01fri/neu; Cp: 01fri/neu; V°: 01fri/neu;
+
+Sterlinghillite
+Mn3(AsO4)2:8H2O + 4.000H+ = 2.000H2AsO4- + 3.000Mn+2 + 8.000H2O
+     log_k     7.428     
+     #References = LogK/DGf: 01gas/aza;
+     #References = LogK/DGf: 01gas/aza; V°: 00bla/bid;
+
+Stibnite
+Sb2S3 + 6.000H2O = 3.000HS- + 2.000Sb(OH)3 + 3.000H+
+     log_k   -56.207     
+     delta_h  309.255    #kJ/mol        #Internal calculation
+     -analytic -1.3680519E+3  -2.5017937E-1  5.4369104E+4  5.0512051E+2  -4.0718841E+6
+     #References = LogK/DGf: 03zot/shi; DHf/DHr: Internal calculation; S°: 03zot/shi; Cp: 03zot/shi; V°: 03zot/shi;
+
+Stilbite
+NaCa2(Al5Si13)O36:16H2O + 20.000H+ = 5.000Al+3 + 2.000Ca+2 + 1.000Na+ + 13.000H4SiO4
+     log_k    23.044     
+     delta_h -403.823    #kJ/mol        #01fri/neu
+     -analytic -7.4700792E+3  -1.0099722E+0  4.6170528E+5  2.6510812E+3  -2.7934606E+7
+     #References = LogK/DGf: Internal calculation; DHf/DHr: 01fri/neu; S°: 01fri/neu; Cp: 01fri/neu; V°: 01fri/neu;
+
+Straetlingite
+Ca2Al2SiO2(OH)10:2.5H2O + 10.000H+ = 2.000Al+3 + 2.000Ca+2 + 1.000H4SiO4 + 10.500H2O
+     log_k    49.671     
+     delta_h -406.014    #kJ/mol        #Internal calculation
+     -analytic -1.8830104E+3  -2.7529055E-1  1.2215595E+5  6.7447093E+2  -5.6792627E+6
+     #References = LogK/DGf: 10bbla/bou; DHf/DHr: Internal calculation; S°: 10bbla/bou; Cp: 10bbla/bou; V°: 90rin/sac;
+
+Strengite
+FePO4:2H2O + 2.000H+ = 1.000Fe+3 + 1.000H2PO4- + 2.000H2O
+     log_k    -5.251     
+     delta_h  -34.799    #kJ/mol        #Internal calculation
+     -analytic -1.0756044E+3  -1.7187319E-1  5.8848892E+4  3.8841198E+2  -3.2786811E+6
+     #References = LogK/DGf: 69wag/eva; DHf/DHr: Internal calculation; S°: 69wag/eva; Cp: 74nau/ryz,76wag/eva, 71par/wag; V°: 95rob/hem;
+
+Strontianite
+SrCO3 + 1.000H+ = 1.000HCO3- + 1.000Sr+2
+     log_k     1.057     
+     delta_h  -15.067    #kJ/mol        #Internal calculation
+     -analytic -8.6448147E+2  -1.3949607E-1  4.8173734E+4  3.1423274E+2  -2.8441186E+6
+     #References = LogK/DGf: 84bus/plu; DHf/DHr: Internal calculation; S°: 84bus/plu; Cp: 06bla/ign; V°: 78hel/del;
+
+Sudoite
+Mg2Al4Si3O10(OH)8 + 16.000H+ = 4.000Al+3 + 2.000Mg+2 + 3.000H4SiO4 + 6.000H2O
+     log_k    37.957     
+     delta_h -523.893    #kJ/mol        #05vid/par
+     -analytic -3.8039833E+3  -5.6366499E-1  2.3506768E+5  1.3575717E+3  -1.2235862E+7
+     #References = LogK/DGf: Internal calculation; DHf/DHr: 05vid/par; S°: 05vid/par; Cp: 05vid/par; V°: 05vid/par;
+
+Sudoite(Fe)
+Fe2Al4Si3O10(OH)8 + 16.000H+ = 4.000Al+3 + 2.000Fe+2 + 3.000H4SiO4 + 6.000H2O
+     log_k    36.169     
+     delta_h -512.393    #kJ/mol        #98hol/pow
+     -analytic -3.7175132E+3  -5.5966294E-1  2.2968738E+5  1.32784E+3  -1.204357E+7
+     #References = LogK/DGf: Internal calculation; DHf/DHr: 98hol/pow; S°: 98hol/pow; Cp: 98hol/pow; V°: 98hol/pow;
+
+Svanbergite
+SrAl3(PO4)(SO4)(OH)6 + 8.000H+ = 3.000Al+3 + 1.000H2PO4- + 1.000SO4-2 + 1.000Sr+2 + 6.000H2O
+     log_k     7.747     
+     delta_h -301.843    #kJ/mol        #Internal calculation
+     -analytic -3.8171949E+3  -5.9863034E-1  2.1835867E+5  1.3746361E+3  -1.1591927E+7
+     #References = LogK/DGf: 04gab/vie; DHf/DHr: Internal calculation; S°: 04gab/vie; Cp: 04gab/vie; V°: 04gab/vie;
+
+Sylvite
+KCl = 1.000Cl- + 1.000K+
+     log_k     0.872     
+     delta_h  17.460     #kJ/mol        #98cha
+     -analytic -6.8750501E+2  -1.1145941E-1  3.7309485E+4  2.5158262E+2  -2.3159492E+6
+     #References = LogK/DGf: Internal calculation; DHf/DHr: 98cha; S°: 78hel/del, 98cha; Cp: 98cha; V°: 78hel/del;
+
+Symplesite
+Fe3(AsO4)2:8H2O + 4.000H+ = 2.000H2AsO4- + 3.000Fe+2 + 8.000H2O
+     log_k    -1.562     
+     #References = LogK/DGf: 01gas/aza;
+     #References = LogK/DGf: 01gas/aza; V°: 00bla/bid;
+
+Syngenite
+K2Ca(SO4)2:6H2O = 1.000Ca+2 + 2.000K+ + 2.000SO4-2 + 6.000H2O
+     log_k    -7.444     
+     #References = LogK/DGf: 84har/mol;
+     #References = LogK/DGf: 84har/mol; V°: 63wyc;
+
+Szomolnokite
+FeSO4:H2O = 1.000Fe+2 + 1.000SO4-2 + 1.000H2O
+     log_k    -1.657     
+     delta_h  -41.470    #kJ/mol        #02hem/sea
+     -analytic -1.71659E+3  -2.6444535E-1  9.6029771E+4  6.1988501E+2  -5.5267753E+6
+     #References = LogK/DGf: Internal calculation; DHf/DHr: 02hem/sea; S°: 02hem/sea; V°: 95rob/hem;
+
+Tachyhydrite
+Mg2CaCl6:12H2O = 1.000Ca+2 + 6.000Cl- + 2.000Mg+2 + 12.000H2O
+     log_k    17.392     
+     #References = LogK/DGf: 84har/mol;
+     #References = LogK/DGf: 84har/mol; V°: 63wyc;
+
+Talc
+Mg3Si4O10(OH)2 + 6.000H+ + 4.000H2O = 3.000Mg+2 + 4.000H4SiO4
+     log_k    24.932     
+     delta_h -201.024    #kJ/mol        #01kal/mar
+     -analytic -2.4241826E+3  -3.2073548E-1  1.5435753E+5  8.6054525E+2  -9.0972202E+6
+     #References = LogK/DGf: Internal calculation; DHf/DHr: 01kal/mar; S°: 63rob/sto; Cp: 79kru/rob; V°: 78hel/del;
+
+Tarbuttite
+Zn2(PO4)OH + 3.000H+ = 1.000H2PO4- + 2.000Zn+2 + 1.000H2O
+     log_k     8.240     
+     #References = LogK/DGf: 84nri;
+     #References = LogK/DGf: 84nri; V°: 63wyc;
+
+Tenorite
+CuO + 2.000H+ = 1.000Cu+2 + 1.000H2O
+     log_k     7.641     
+     delta_h  -64.396    #kJ/mol        #Internal calculation
+     -analytic -3.3656488E+2  -5.1335422E-2  2.073181E+4  1.2139698E+2  -9.25576E+5
+     #References = LogK/DGf: 07pow/bro; DHf/DHr: Internal calculation; S°: 98cha; Cp: 98cha; V°: 84pan;
+
+Thaumasite
+CaSiO3CaSO4CaCO3:15H2O + 3.000H+ = 1.000HCO3- + 3.000Ca+2 + 1.000SO4-2 + 1.000H4SiO4 + 14.000H2O
+     log_k    10.314     
+     delta_h  -6.676     #kJ/mol        #Internal calculation
+     -analytic -3.0528975E+3  -4.6537E-1  1.6935031E+5  1.1096389E+3  -9.9357013E+6
+     #References = LogK/DGf: 10bbla/bou; DHf/DHr: Internal calculation; S°: 08sch/lot; Cp: 08sch/lot; V°: 10bbla/bou;
+
+Thenardite
+Na2SO4 = 2.000Na+ + 1.000SO4-2
+     log_k    -0.340     
+     delta_h  -2.461     #kJ/mol        #98cha
+     -analytic -1.6163229E+3  -2.5323852E-1  8.9802804E+4  5.8641201E+2  -5.4004694E+6
+     #References = LogK/DGf: Internal calculation; DHf/DHr: 98cha; S°: 98cha; Cp: 98cha; V°: 95rob/hem;
+
+Thermonatrite
+Na2CO3:H2O + 1.000H+ = 1.000HCO3- + 2.000Na+ + 1.000H2O
+     log_k    10.808     
+     delta_h  -26.740    #kJ/mol        #82van
+     -analytic -8.5085649E+2  -1.2741559E-1  4.8473539E+4  3.1022149E+2  -2.7157318E+6
+     #References = LogK/DGf: 84har/mol; DHf/DHr: 82van; S°: Internal calculation; Cp: 82van; V°: 95rob/hem;
+
+Thorianite
+ThO2 + 4.000H+ = 1.000Th+4 + 2.000H2O
+     log_k     1.762     
+     delta_h -113.777    #kJ/mol        #89cox/wag
+     -analytic -5.6583558E+2  -9.2404587E-2  3.2187789E+4  2.0247106E+2  -1.2277684E+6
+     #References = LogK/DGf: Internal calculation; DHf/DHr: 89cox/wag; S°: 89cox/wag; Cp: 91kna/kub; V°: 95rob/hem;
+
+Titanite
+CaTiSiO5 + 2.000H+ + 3.000H2O = 1.000Ca+2 + 1.000H4SiO4 + 1.000Ti(OH)4
+     log_k     0.987     
+     delta_h  -60.702    #kJ/mol        #Internal calculation
+     -analytic -1.1182222E+3  -1.2215084E-1  6.4584624E+4  3.9390971E+2  -3.1728605E+6
+     #References = LogK/DGf: 78rob/hem,92cjoh; DHf/DHr: Internal calculation; S°: 78rob/hem,92cjoh; Cp: 78rob/hem,92cjoh; V°: 78rob/hem,92cjoh;
+
+Tl(OH)3
+Tl(OH)3 + 3.000H+ = 1.000Tl+3 + 3.000H2O
+     log_k    -1.817     
+     #References = LogK/DGf: 52lat;
+     #References = LogK/DGf: 52lat; V°: Default value;
+
+Tl2CO3
+Tl2CO3 + 1.000H+ = 1.000HCO3- + 2.000Tl+
+     log_k     6.531     
+     delta_h  20.627     #kJ/mol        #84pan/stu
+     -analytic -7.2445801E+2  -1.1510541E-1  3.9838967E+4  2.6655188E+2  -2.4782051E+6
+     #References = LogK/DGf: Internal calculation; DHf/DHr: 84pan/stu; S°: 84pan/stu; Cp: 84pan/stu; V°: 84pan/stu;
+
+Tl2O
+Tl2O + 2.000H+ = 2.000Tl+ + 1.000H2O
+     log_k    27.771     
+     delta_h -106.097    #kJ/mol        #84pan/stu
+     -analytic -1.5896535E+2  -2.1453453E-2  1.5819395E+4  5.9637349E+1  -6.6619937E+5
+     #References = LogK/DGf: Internal calculation; DHf/DHr: 84pan/stu; S°: 84pan/stu; Cp: 84pan/stu; V°: 84pan/stu;
+
+Tl2O3
+Tl2O3 + 6.000H+ = 2.000Tl+3 + 3.000H2O
+     log_k    -5.204     
+     delta_h  -69.882    #kJ/mol        #84pan/stu
+     -analytic -8.4542229E+2  -1.3480133E-1  4.4570052E+4  3.0451378E+2  -2.0070973E+6
+     #References = LogK/DGf: Internal calculation; DHf/DHr: 84pan/stu; S°: 84pan/stu; Cp: 84pan/stu; V°: 84pan/stu;
+
+Tl2S
+Tl2S + 1.000H+ = 1.000HS- + 2.000Tl+
+     log_k    -7.145     
+     delta_h  86.447     #kJ/mol        #84pan/stu
+     -analytic -7.7798985E+2  -1.2228106E-1  3.9977646E+4  2.8460764E+2  -2.758022E+6
+     #References = LogK/DGf: Internal calculation; DHf/DHr: 84pan/stu; S°: 84pan/stu; Cp: 84pan/stu; V°: 84pan/stu;
+
+Tl2SO4
+Tl2SO4 = 1.000SO4-2 + 2.000Tl+
+     log_k    -3.841     
+     delta_h  33.555     #kJ/mol        #84pan/stu
+     -analytic -1.4949765E+3  -2.3643296E-1  8.253568E+4  5.4293922E+2  -5.2150211E+6
+     #References = LogK/DGf: Internal calculation; DHf/DHr: 84pan/stu; S°: 84pan/stu; Cp: 84pan/stu; V°: 84pan/stu;
+
+TlOH
+TlOH + 1.000H+ = 1.000Tl+ + 1.000H2O
+     log_k    12.899     
+     delta_h  -41.580    #kJ/mol        #82wag/eva
+     -analytic -8.6203605E+1  -9.6627866E-3  7.6975327E+3  3.2277779E+1  -3.2919952E+5
+     #References = LogK/DGf: Internal calculation; DHf/DHr: 82wag/eva; S°: 82wag/eva; Cp: 82wag/eva; V°: 17abla;
+
+Tobermorite(11A)
+Ca5Si6H11O22.5 + 10.000H+ + 1.500H2O = 5.000Ca+2 + 6.000H4SiO4
+     log_k    65.578     
+     delta_h -358.501    #kJ/mol        #00zue/feh
+     -analytic -3.473201E+3  -4.5588943E-1  2.2749211E+5  1.2371653E+3  -1.3297952E+7
+     #References = LogK/DGf: 10abla/bou; DHf/DHr: 00zue/feh; S°: Internal calculation; Cp: 10abla/bou; V°: 00mer/bon;
+
+Tobermorite(14A)
+Ca5Si6H21O27.5 + 10.000H+ = 5.000Ca+2 + 6.000H4SiO4 + 3.500H2O
+     log_k    62.944     
+     delta_h -293.421    #kJ/mol        #10abla/bou
+     -analytic -3.4830146E+3  -4.4941621E-1  2.246166E+5  1.2426661E+3  -1.3183989E+7
+     #References = LogK/DGf: 10abla/bou; DHf/DHr: 10abla/bou; S°: Internal calculation; Cp: 10abla/bou; V°: 10abla/bou;
+
+Tremolite
+(Ca2Mg5)Si8O22(OH)2 + 14.000H+ + 8.000H2O = 2.000Ca+2 + 5.000Mg+2 + 8.000H4SiO4
+     log_k    67.281     
+     delta_h -502.247    #kJ/mol        #95rob/hem
+     -analytic -5.0977019E+3  -6.8545317E-1  3.2680746E+5  1.8129659E+3  -1.8919407E+7
+     #References = LogK/DGf: Internal calculation; DHf/DHr: 95rob/hem; S°: 95rob/hem; Cp: 95rob/hem; V°: 78hel/del,92ajoh;
+
+Troilite
+FeS + 1.000H+ = 1.000Fe+2 + 1.000HS-
+     log_k    -3.874     
+     delta_h  -6.179     #kJ/mol        #05wal/pel
+     -analytic -1.1310855E+3  -1.8225687E-1  6.1072624E+4  4.1080902E+2  -3.5386157E+6
+     #References = LogK/DGf: Internal calculation; DHf/DHr: 05wal/pel; S°: 05wal/pel; Cp: 05wal/pel; V°: 63wyc;
+
+Trona(K)
+K2NaH(CO3)2:2H2O + 1.000H+ = 2.000HCO3- + 2.000K+ + 1.000Na+ + 2.000H2O
+     log_k    11.556     
+     #References = LogK/DGf: 84har/mol;
+     #References = LogK/DGf: 84har/mol; V°: Default value;
+
+Trona(Na)
+Na3H(CO3)2:2H2O + 1.000H+ = 2.000HCO3- + 3.000Na+ + 2.000H2O
+     log_k     9.276     
+     delta_h   9.560     #kJ/mol        #82van
+     -analytic -1.5651037E+3  -2.3608538E-1  8.5975659E+4  5.7087653E+2  -4.9950918E+6
+     #References = LogK/DGf: 84har/mol; DHf/DHr: 82van; S°: Internal calculation; Cp: 82van; V°: 95rob/hem;
+
+Truscottite
+Ca7Si12O29(OH)4:H2O + 14.000H+ + 14.000H2O = 7.000Ca+2 + 12.000H4SiO4
+     log_k    77.134     
+     delta_h -451.092    #kJ/mol        #10abla/bou
+     -analytic -6.0499789E+3  -7.7969416E-1  3.9492302E+5  2.1453496E+3  -2.4314793E+7
+     #References = LogK/DGf: 10abla/bou; DHf/DHr: 10abla/bou; S°: Internal calculation; Cp: 10abla/bou; V°: 95ant/bid;
+
+Tsumebite
+Pb2Cu(PO4)(SO4)OH + 3.000H+ = 1.000Cu+2 + 1.000H2PO4- + 2.000Pb+2 + 1.000SO4-2 + 1.000H2O
+     log_k   -66.023     
+     #References = LogK/DGf: 78ric/nri;
+     #References = LogK/DGf: 78ric/nri; V°: 63wyc;
+
+U3O8
+U3O8 + 4.000H+ = 2.000UO2+ + 1.000UO2+2 + 2.000H2O
+     log_k    -3.596     
+     delta_h  -66.279    #kJ/mol        #89cox/wag
+     -analytic -6.3791854E+2  -1.064687E-1  3.7678137E+4  2.2772712E+2  -2.115901E+6
+     #References = LogK/DGf: Internal calculation; DHf/DHr: 89cox/wag; S°: 89cox/wag; Cp: 89bar/sau; V°: 95rob/hem;
+
+Ulvospinel
+Fe2TiO4 + 4.000H+ = 2.000Fe+2 + 1.000Ti(OH)4
+     log_k    16.405     
+     delta_h -201.464    #kJ/mol        #Internal calculation
+     -analytic -1.1197988E+3  -1.3358889E-1  6.8782645E+4  3.9491461E+2  -2.8317245E+6
+     #References = LogK/DGf: 95rob/hem; DHf/DHr: Internal calculation; S°: 95rob/hem; Cp: 95rob/hem; V°: 95rob/hem;
+
+UO3(gamma)
+UO3 + 2.000H+ = 1.000UO2+2 + 1.000H2O
+     log_k     7.712     
+     delta_h  -81.129    #kJ/mol        #89cox/wag
+     -analytic -2.269251E+2  -3.9352914E-2  1.4461672E+4  8.2058913E+1  -4.6082093E+5
+     #References = LogK/DGf: Internal calculation; DHf/DHr: 89cox/wag; S°: 89cox/wag; Cp: 89cox/wag; V°: 95rob/hem;
+
+Uraninite
+UO2 + 4.000H+ = 1.000U+4 + 2.000H2O
+     log_k    -4.839     
+     delta_h  -77.857    #kJ/mol        #Internal calculation
+     -analytic -5.6919348E+2  -9.2992713E-2  3.0455139E+4  2.0361233E+2  -1.2349132E+6
+     #References = LogK/DGf: 97csho/sas; DHf/DHr: Internal calculation; S°: 97csho/sas; Cp: 97csho/sas; V°: 95rob/hem;
+
+Valentinite
+Sb2O3 + 3.000H2O = 2.000Sb(OH)3
+     log_k    -8.516     
+     delta_h  57.242     #kJ/mol        #Internal calculation
+     -analytic 1.8630582E+2  1.7323698E-2  -1.7580045E+4  -6.245816E+1  1.2023398E+6
+     #References = LogK/DGf: 03zot/shi; DHf/DHr: Internal calculation; S°: 03zot/shi; Cp: 03zot/shi; V°: 03zot/shi;
+
+Variscite
+AlPO4:2H2O + 2.000H+ = 1.000Al+3 + 1.000H2PO4- + 2.000H2O
+     log_k    -2.158     
+     delta_h  -59.250    #kJ/mol        #Internal calculation
+     -analytic -1.069096E+3  -1.7322356E-1  5.9751042E+4  3.8601185E+2  -3.2874639E+6
+     #References = LogK/DGf: 74nau/ryz; DHf/DHr: Internal calculation; S°: 66ega/wak; Cp: 74nau/ryz; V°: 63wyc;
+
+Vaterite
+CaCO3 + 1.000H+ = 1.000HCO3- + 1.000Ca+2
+     log_k     2.427     
+     delta_h  -29.630    #kJ/mol        #87gar/par
+     -analytic -8.8571443E+2  -1.3868709E-1  4.9073483E+4  3.2145911E+2  -2.7141083E+6
+     #References = LogK/DGf: Internal calculation; DHf/DHr: 87gar/par; S°: 87gar/par; V°: 95rob/hem;
+
+VermiculiteSO
+Ca0.445(Si2.778Al1.222)(Al0.216Mg2.475Fe0.254)O10(OH)2 + 10.888H+ = 1.438Al+3 + 0.445Ca+2 + 0.226Fe+3 + 2.475Mg+2 + 2.778H4SiO4 + 0.028Fe+2 + 0.888H2O
+     log_k    45.904     
+     delta_h -457.396    #kJ/mol        #13gai/bla
+     -analytic -2.8715623E+3  -4.1270713E-1  1.8439849E+5  1.0227505E+3  -9.6618206E+6
+     #References = LogK/DGf: Internal calculation; DHf/DHr: 13gai/bla; S°: 13gai/bla; Cp: 13gai/bla; V°: 13gai/bla;
+
+Vermiculite(Ca)
+Ca0.43Mg3.00Si3.14Al0.86O10(OH)2 + 9.440H+ + 0.560H2O = 0.860Al+3 + 0.430Ca+2 + 3.000Mg+2 + 3.140H4SiO4
+     log_k    39.563     
+     delta_h -370.212    #kJ/mol        #15bla/vie
+     -analytic -2.7557327E+3  -3.7804175E-1  1.7755183E+5  9.7871075E+2  -9.7123719E+6
+     #References = LogK/DGf: Internal calculation; DHf/DHr: 15bla/vie; S°: 15bla/vie; Cp: 15bla/vie; V°: 15bla/vie;
+
+Vermiculite(K)
+K0.86Mg3.00Si3.14Al0.86O10(OH)2 + 9.440H+ + 0.560H2O = 0.860Al+3 + 0.860K+ + 3.000Mg+2 + 3.140H4SiO4
+     log_k    37.461     
+     delta_h -328.213    #kJ/mol        #15bla/vie
+     -analytic -2.6971221E+3  -3.6798347E-1  1.7277164E+5  9.5883004E+2  -9.5777409E+6
+     #References = LogK/DGf: Internal calculation; DHf/DHr: 15bla/vie; S°: 15bla/vie; Cp: 15bla/vie; V°: 15bla/vie;
+
+Vermiculite(Mg)
+Mg0.43Mg3.00Si3.14Al0.86O10(OH)2 + 9.440H+ + 0.560H2O = 0.860Al+3 + 3.430Mg+2 + 3.140H4SiO4
+     log_k    38.058     
+     delta_h -372.482    #kJ/mol        #15bla/vie
+     -analytic -2.7903207E+3  -3.8203185E-1  1.7949836E+5  9.9037974E+2  -9.8128256E+6
+     #References = LogK/DGf: Internal calculation; DHf/DHr: 15bla/vie; S°: 15bla/vie; Cp: 15bla/vie; V°: 15bla/vie;
+
+Vermiculite(Na)
+Na0.86Mg3.00Si3.14Al0.86O10(OH)2 + 9.440H+ + 0.560H2O = 0.860Al+3 + 3.000Mg+2 + 0.860Na+ + 3.140H4SiO4
+     log_k    38.405     
+     delta_h -348.215    #kJ/mol        #15bla/vie
+     -analytic -2.7525898E+3  -3.7392402E-1  1.7669205E+5  9.7768226E+2  -9.7212455E+6
+     #References = LogK/DGf: Internal calculation; DHf/DHr: 15bla/vie; S°: 15bla/vie; Cp: 15bla/vie; V°: 15bla/vie;
+
+Vivianite
+Fe3(PO4)2:8H2O + 4.000H+ = 3.000Fe+2 + 2.000H2PO4- + 8.000H2O
+     log_k    -3.272     
+     #References = LogK/DGf: 94alb/tom;
+     #References = LogK/DGf: 94alb/tom; V°: 63wyc;
+
+Voltaite
+K2Fe9(SO4)12:18H2O = 5.000Fe+2 + 2.000K+ + 12.000SO4-2 + 4.000Fe+3 + 18.000H2O
+     log_k   -38.234     
+     delta_h -347.300    #kJ/mol        #02hem/sea
+     -analytic -2.1081148E+4  -3.2380273E+0  1.1674091E+6  7.6171622E+3  -6.7145558E+7
+     #References = LogK/DGf: Internal calculation; DHf/DHr: 02hem/sea; S°: 02hem/sea; V°: Default value;
+
+Vysotskite
+PdS + 1.000H+ = 1.000Pd+2 + 1.000HS-
+     log_k   -44.806     
+     delta_h  232.566    #kJ/mol        #Internal calculation
+     -analytic -9.6498826E+2  -1.552161E-1  3.9896683E+4  3.5036221E+2  -3.0492371E+6
+     #References = LogK/DGf: 98sas/sho; DHf/DHr: Internal calculation; S°: 98sas/sho; Cp: 98sas/sho; V°: 98sas/sho;
+
+Wairakite
+Ca(Al2Si4)O12:2H2O + 8.000H+ + 2.000H2O = 2.000Al+3 + 1.000Ca+2 + 4.000H4SiO4
+     log_k    14.444     
+     delta_h -236.884    #kJ/mol        #96kis/nav
+     -analytic -2.659569E+3  -3.7206038E-1  1.6652132E+5  9.4388262E+2  -9.7025546E+6
+     #References = LogK/DGf: Internal calculation; DHf/DHr: 96kis/nav; S°: 96kis/nav; Cp: 07neu/wan; V°: 97coo/alb;
+
+Wavellite
+Al3(PO4)2(OH)3:5H2O + 7.000H+ = 3.000Al+3 + 2.000H2PO4- + 8.000H2O
+     log_k    12.157     
+     #References = LogK/DGf: 79vie/tar;
+     #References = LogK/DGf: 79vie/tar; V°: 63wyc;
+
+Waylandite
+BiAl3(PO4)2(OH)6 + 10.000H+ = 3.000Al+3 + 1.000Bi+3 + 2.000H2PO4- + 6.000H2O
+     log_k    10.927     
+     #References = LogK/DGf: 04gab/vie;
+     #References = LogK/DGf: 04gab/vie; V°: Default value;
+
+Weillite
+CaHAsO4 + 1.000H+ = 1.000H2AsO4- + 1.000Ca+2
+     log_k     2.360     
+     #References = LogK/DGf: 01gas/aza;
+     #References = LogK/DGf: 01gas/aza; V°: 00bla/bid;
+
+Westerveldite
+FeAs + 2.000H+ + 0.500H2O = 1.000AsH3 + 1.000Fe+2 + 0.250O2
+     log_k   -30.680     
+     delta_h  161.563    #kJ/mol        #Internal calculation
+     -analytic -1.3332249E+2  -2.0499916E-2  -3.2509983E+3  4.8822128E+1  -1.0207523E+5
+     #References = LogK/DGf: 08per/pok; DHf/DHr: Internal calculation; S°: 08per/pok; Cp: 08per/pok; V°: 08per/pok;
+
+Whitlockite(high)
+Ca3(PO4)2 + 4.000H+ = 3.000Ca+2 + 2.000H2PO4-
+     log_k    10.120     
+     delta_h -124.730    #kJ/mol        #Internal calculation
+     -analytic -1.9939171E+3  -3.2961925E-1  1.1275179E+5  7.2498167E+2  -6.2028155E+6
+     #References = LogK/DGf: 84nan; DHf/DHr: Internal calculation; S°: 84nan; Cp: 60kel; V°: 95rob/hem;
+
+Whitlockite(low)
+Ca3(PO4)2 + 4.000H+ = 3.000Ca+2 + 2.000H2PO4-
+     log_k     8.393     
+     delta_h -113.380    #kJ/mol        #71par/wag
+     -analytic -1.987741E+3  -3.2533142E-1  1.1250341E+5  7.2185701E+2  -6.2576605E+6
+     #References = LogK/DGf: Internal calculation; DHf/DHr: 71par/wag; S°: 71par/wag; Cp: 60kel; V°: 95rob/hem;
+
+Wollastonite
+CaSiO3 + 2.000H+ + 1.000H2O = 1.000Ca+2 + 1.000H4SiO4
+     log_k    14.047     
+     delta_h  -85.986    #kJ/mol        #78hel/del,92ajoh
+     -analytic -6.3184784E+2  -8.6944016E-2  4.1722732E+4  2.2563038E+2  -2.3494013E+6
+     #References = LogK/DGf: Internal calculation; DHf/DHr: 78hel/del,92ajoh; S°: 78hel/del,92ajoh; Cp: 78hel/del,92ajoh; V°: 78hel/del,92ajoh;
+
+Woodhouseite
+CaAl3(PO4)(SO4)(OH)6 + 8.000H+ = 3.000Al+3 + 1.000Ca+2 + 1.000H2PO4- + 1.000SO4-2 + 6.000H2O
+     log_k     8.893     
+     #References = LogK/DGf: 04gab/vie;
+     #References = LogK/DGf: 04gab/vie; V°: Default value;
+
+Wurtzite
+ZnS + 1.000H+ = 1.000HS- + 1.000Zn+2
+     log_k    -9.198     
+     delta_h  22.250     #kJ/mol        #Internal calculation
+     -analytic -9.7140397E+2  -1.5442373E-1  5.1494768E+4  3.5177355E+2  -3.1030426E+6
+     #References = LogK/DGf: 78hel/del; DHf/DHr: Internal calculation; S°: 78hel/del; Cp: 78hel/del; V°: 78hel/del;
+
+Wustite
+Fe0.947O + 2.000H+ = 0.841Fe+2 + 0.106Fe+3 + 1.000H2O
+     log_k    12.240     
+     delta_h -100.444    #kJ/mol        #98cha
+     -analytic -3.339745E+2  -5.2002139E-2  2.2588799E+4  1.1992389E+2  -9.5903287E+5
+     #References = LogK/DGf: Internal calculation; DHf/DHr: 98cha; S°: 98cha; Cp: 98cha; V°: 95rob/hem;
+
+Xonotlite
+Ca6Si6O17(OH)2 + 12.000H+ + 5.000H2O = 6.000Ca+2 + 6.000H4SiO4
+     log_k    91.335     
+     delta_h -559.866    #kJ/mol        #56new
+     -analytic -3.8251338E+3  -5.1722865E-1  2.5680809E+5  1.3628531E+3  -1.448512E+7
+     #References = LogK/DGf: 10abla/bou; DHf/DHr: 56new; S°: Internal calculation; Cp: 10abla/bou; V°: 56den/tay;
+
+Yavapaiite
+KFe(SO4)2 = 1.000Fe+3 + 1.000K+ + 2.000SO4-2
+     log_k    -5.569     
+     delta_h  -77.020    #kJ/mol        #05for/dro
+     -analytic -3.3189727E+3  -5.2021275E-1  1.8590158E+5  1.19909E+3  -1.0852279E+7
+     #References = LogK/DGf: Internal calculation; DHf/DHr: 05for/dro; S°: 05for/dro; V°: 90rob/cam;
+
+Zairite
+BiFe3(PO4)2(OH)6 + 10.000H+ = 1.000Bi+3 + 3.000Fe+3 + 2.000H2PO4- + 6.000H2O
+     log_k    -3.680     
+     #References = LogK/DGf: 04gab/vie;
+     #References = LogK/DGf: 04gab/vie; V°: Default value;
+
+ZeoliteP(Ca)
+Ca2Al4Si4O16:9H2O + 16.000H+ = 4.000Al+3 + 2.000Ca+2 + 4.000H4SiO4 + 9.000H2O
+     log_k    45.159     
+     delta_h -527.740    #kJ/mol        #10bbla/bou
+     -analytic -3.9631092E+3  -5.6691115E-1  2.5021425E+5  1.4103537E+3  -1.349029E+7
+     #References = LogK/DGf: 08bla; DHf/DHr: 10bbla/bou; S°: Internal calculation; Cp: 10vie; V°: 97coo/alb;
+
+Zincite
+ZnO + 2.000H+ = 1.000Zn+2 + 1.000H2O
+     log_k    11.193     
+     delta_h  -88.728    #kJ/mol        #13pow/bro
+     -analytic -3.4633277E+2  -5.231005E-2  2.2726463E+4  1.2447389E+2  -9.8716955E+5
+     #References = LogK/DGf: Internal calculation; DHf/DHr: 13pow/bro; S°: 89cox/wag; Cp: 95rob/hem; V°: 95rob/hem;
+
+Zn3(PO4)2
+Zn3(PO4)2 + 4.000H+ = 2.000H2PO4- + 3.000Zn+2
+     log_k    14.468     
+     delta_h -165.756    #kJ/mol        #84vie/tar, after 74avol/yag
+     -analytic -2.3046635E+3  -3.5529587E-1  1.3201826E+5  8.3298135E+2  -7.0124985E+6
+     #References = LogK/DGf: 84vie/tar,after 78yag; DHf/DHr: 84vie/tar, after 74avol/yag; S°: Internal calculation; V°: Default value;
+
+Zn3(PO4)2:2H2O
+Zn3(PO4)2:2H2O + 4.000H+ = 2.000H2PO4- + 3.000Zn+2 + 2.000H2O
+     log_k     8.230     
+     delta_h -120.716    #kJ/mol        #84vie/tar, after 78yag
+     -analytic -2.3562013E+3  -3.5545285E-1  1.3202018E+5  8.5130184E+2  -7.0118601E+6
+     #References = LogK/DGf: 84vie/tar,after 78yag; DHf/DHr: 84vie/tar, after 78yag; S°: Internal calculation; V°: Default value;
+
+Zn3(PO4)2:H2O
+Zn3(PO4)2:H2O + 4.000H+ = 2.000H2PO4- + 3.000Zn+2 + 1.000H2O
+     log_k    10.902     
+     delta_h -139.486    #kJ/mol        #84vie/tar, after 78yag
+     -analytic -2.3302222E+3  -3.5537436E-1  1.3182335E+5  8.4214159E+2  -7.0121793E+6
+     #References = LogK/DGf: 84vie/tar,after 78yag; DHf/DHr: 84vie/tar, after 78yag; S°: Internal calculation; V°: Default value;
+
+Zn5(PO4)3Cl
+Zn5(PO4)3Cl + 6.000H+ = 1.000Cl- + 3.000H2PO4- + 5.000Zn+2
+     log_k    24.843     
+     #References = LogK/DGf: 76nri;
+     #References = LogK/DGf: 76nri; V°: Default value;
+
+Zn5(PO4)3OH
+Zn5(PO4)3OH + 7.000H+ = 3.000H2PO4- + 5.000Zn+2 + 1.000H2O
+     log_k    13.177     
+     #References = LogK/DGf: 84nri;
+     #References = LogK/DGf: 84nri; V°: Default value;
+
+ZnHPO4
+ZnHPO4 + 1.000H+ = 1.000H2PO4- + 1.000Zn+2
+     log_k    -2.333     
+     delta_h  -80.033    #kJ/mol        #Internal calculation
+     -analytic -9.9029332E+2  -1.5077953E-1  5.670674E+4  3.5415923E+2  -2.9889615E+6
+     #References = LogK/DGf: 06pia/bod; DHf/DHr: Internal calculation; S°: 78hel/del,92ajoh; V°: Default value;
+
+ZnSiO3glass
+ZnSiO3 + 2.000H+ + 1.000H2O = 1.000H4SiO4 + 1.000Zn+2
+     log_k     1.758     
+     delta_h  -89.311    #kJ/mol        #Internal calculation
+     -analytic -7.6264982E+2  -9.6666895E-2  4.8514609E+4  2.6693933E+2  -2.668003E+6
+     #References = LogK/DGf: 92plo/wic; DHf/DHr: Internal calculation; S°: 95rob/hem; V°: Default value;
+
+Zoisite
+Ca2Al3Si3O12(OH) + 13.000H+ = 3.000Al+3 + 2.000Ca+2 + 3.000H4SiO4 + 1.000H2O
+     log_k    43.848     
+     delta_h -485.113    #kJ/mol        #01sme/fra
+     -analytic -3.1722373E+3  -4.6912132E-1  2.0150433E+5  1.1315082E+3  -1.0643978E+7
+     #References = LogK/DGf: Internal calculation; DHf/DHr: 01sme/fra; S°: 04got; Cp: 04got; V°: 04got;
+
+Actinolite
+Ca2(Mg2.25Fe2.5Al0.25)(Si7.75Al0.25)O22(OH)2 + 15.000H+ + 7.000H2O = 0.500Al+3 + 2.000Ca+2 + 2.500Fe+2 + 2.250Mg+2 + 7.750H4SiO4
+     log_k     7.128     
+     delta_h -181.662    #kJ/mol        #19bla/lac
+     -analytic -5.0954182E+3  -6.949504E-1  3.0825312E+5  1.8133351E+3  -1.8767155E+7
+     #References = LogK/DGf: Internal calculation; DHf/DHr: 19bla/lac; S°: 19bla/lac; Cp: 19bla/lac; V°: 19bla/lac;
+
+Zn(OH)2_e
+Zn(OH)2 + 2.000H+ = 1.000Zn+2 + 2.000H2O
+     log_k    11.382     
+     delta_h -100.000    #kJ/mol        #13pow/bro
+     -analytic -4.0154128E+2  -5.3893789E-2  2.5885353E+4  1.4298338E+2  -1.0339371E+6
+     #References = LogK/DGf: 13pow/bro; DHf/DHr: 13pow/bro; S°: Internal calculation; V°: Default value;
+
+Zn(OH)2_b1
+Zn(OH)2 + 2.000H+ = 1.000Zn+2 + 2.000H2O
+     log_k    11.722     
+     #References = LogK/DGf: 13pow/bro;
+     #References = LogK/DGf: 13pow/bro; V°: Default value;
+
+Zn(OH)2_b2
+Zn(OH)2 + 2.000H+ = 1.000Zn+2 + 2.000H2O
+     log_k    11.762     
+     #References = LogK/DGf: 13pow/bro;
+     #References = LogK/DGf: 13pow/bro; V°: Default value;
+
+Zn(OH)2_g
+Zn(OH)2 + 2.000H+ = 1.000Zn+2 + 2.000H2O
+     log_k    11.702     
+     #References = LogK/DGf: 13pow/bro;
+     #References = LogK/DGf: 13pow/bro; V°: Default value;
+
+Zn(OH)2_d
+Zn(OH)2 + 2.000H+ = 1.000Zn+2 + 2.000H2O
+     log_k    11.812     
+     #References = LogK/DGf: 13pow/bro;
+     #References = LogK/DGf: 13pow/bro; V°: Default value;
+
+Hydrozincite
+Zn5(OH)6(CO3)2 + 8.000H+ = 2.000HCO3- + 5.000Zn+2 + 6.000H2O
+     log_k    26.856     
+     delta_h -277.767    #kJ/mol        #13pow/bro
+     -analytic -2.9831904E+3  -4.658426E-1  1.7180254E+5  1.0796095E+3  -8.7750572E+6
+     #References = LogK/DGf: 13pow/bro; DHf/DHr: 13pow/bro; S°: Internal calculation; Cp: 01pre/gam; V°: 63wyc;
+
+Hydrozincite(mc)
+Zn5(OH)6(CO3)2 + 8.000H+ = 2.000HCO3- + 5.000Zn+2 + 6.000H2O
+     log_k    29.706     
+     delta_h -277.767    #kJ/mol        #13pow/bro
+     -analytic -2.9803404E+3  -4.658426E-1  1.7180254E+5  1.0796095E+3  -8.7750572E+6
+     #References = LogK/DGf: 13pow/bro; DHf/DHr: 13pow/bro; S°: Internal calculation; Cp: 01pre/gam; V°: 63wyc;
+
+Hopeite(para)
+Zn3(PO4)2:4H2O + 4.000H+ = 2.000H2PO4- + 3.000Zn+2 + 4.000H2O
+     log_k    10.208     
+     delta_h -130.926    #kJ/mol        #84vie/tar
+     -analytic -2.3043984E+3  -3.3859121E-1  1.2947956E+5  8.3124079E+2  -6.7177024E+6
+     #References = LogK/DGf: 84vie/tar; DHf/DHr: 84vie/tar; S°: Internal calculation; V°: 63wyc;
+
+
+
+
+# PMATCH GASES
+
+Ar(g)
+Ar = 1.000Ar
+     log_k    -2.853     
+     delta_h  -12.011    #kJ/mol        #Internal calculation
+     -analytic 1.0247144E+2  2.1560163E-2  -6.0959431E+3  -3.9305133E+1  5.2903083E+5
+     #References = S°: 89cox/wag; Cp: 89cox/wag; V°: 18sig;
+
+Br2(g)
+Br2 + 2.500O2 + 1.000H2O = 2.000BrO3- + 2.000H+
+     log_k   -40.272     
+     delta_h  151.078    #kJ/mol        #89cox/wag
+     -analytic -1.4934932E+3  -2.4330708E-1  7.9796062E+4  5.3553448E+2  -5.9575741E+6
+     #References = LogK/DGf: Internal calculation; DHf/DHr: 89cox/wag; S°: 89cox/wag; Cp: 89cox/wag; V°: Default value;
+
+CH4(g)
+CH4 = 1.000CH4
+     log_k    -2.852     
+     delta_h  -13.033    #kJ/mol        #98cha
+     -analytic 2.1637472E+2  3.7708343E-2  -1.3407085E+4  -7.9787987E+1  1.0603213E+6
+     #References = LogK/DGf: Internal calculation; DHf/DHr: 98cha; S°: 98cha; Cp: 98cha; V°: 18sig;
+
+Cl2(g)
+Cl2 + 1.500O2 + 1.000H2O = 2.000ClO2- + 2.000H+
+     log_k   -43.202     
+     delta_h  170.910    #kJ/mol        #By convention
+     -analytic -1.4601846E+3  -2.3497967E-1  7.4365808E+4  5.2470839E+2  -5.3993088E+6
+     #References = S°: 89cox/wag; Cp: 89cox/wag; V°: Default value;
+
+CO(g)
+CO = 1.000CO
+     log_k    -3.028     
+     delta_h  -10.429    #kJ/mol        #89cox/wag
+     -analytic 2.0392287E+2  3.3602805E-2  -1.3511248E+4  -7.4398193E+1  1.1059156E+6
+     #References = LogK/DGf: Internal calculation; DHf/DHr: 89cox/wag; S°: 89cox/wag; Cp: 89cox/wag; V°: 18sig;
+
+CO2(g)
+CO2 + 1.000H2O = 1.000HCO3- + 1.000H+
+     log_k    -7.821     
+     delta_h  -10.590    #kJ/mol        #89cox/wag
+     -analytic -5.7507055E+2  -9.3141147E-2  3.1611113E+4  2.061746E+2  -1.8818659E+6
+     #References = LogK/DGf: Internal calculation; DHf/DHr: 89cox/wag; S°: 89cox/wag; Cp: 89cox/wag; V°: 18sig;
+
+F2(g)
+F2 + 1.000H2O = 2.000F- + 0.500O2 + 2.000H+
+     log_k    55.651     
+     delta_h -390.937    #kJ/mol        #By convention
+     -analytic -1.2945503E+3  -2.073214E-1  8.9896765E+4  4.6733048E+2  -4.0784041E+6
+     #References = S°: 89cox/wag; Cp: 89cox/wag; V°: Default value;
+
+H2(g)
+H2 + 0.500O2 = 1.000H2O
+     log_k    43.001     
+     delta_h -279.763    #kJ/mol        #By convention
+     -analytic -9.7000832E+1  -1.3278572E-2  2.0554694E+4  3.2310915E+1  -4.3832674E+5
+     #References = S°: 89cox/wag; Cp: 89cox/wag; V°: 18sig;
+
+H2O(g)
+H2O = 1.000H2O
+     log_k     1.506     
+     delta_h  -44.004    #kJ/mol        #89cox/wag
+     -analytic -2.3213898E+1  -4.7007593E-4  3.0569287E+3  5.9253123E+0  -4.8803037E+3
+     #References = LogK/DGf: Internal calculation; DHf/DHr: 89cox/wag; S°: 89cox/wag; Cp: 89cox/wag; V°: Default value;
+
+H2S(g)
+H2S = 1.000HS- + 1.000H+
+     log_k    -7.998     
+     delta_h   4.300     #kJ/mol        #89cox/wag
+     -analytic -7.7127715E+2  -1.2255518E-1  4.1397856E+4  2.7827756E+2  -2.4543375E+6
+     #References = LogK/DGf: Internal calculation; DHf/DHr: 89cox/wag; S°: 89cox/wag; Cp: 89cox/wag; V°: 18sig;
+
+HCl(g)
+HCl = 1.000Cl- + 1.000H+
+     log_k     6.299     
+     delta_h  -74.770    #kJ/mol        #89cox/wag
+     -analytic -6.3720253E+2  -1.0269569E-1  3.8570655E+4  2.2966638E+2  -2.0926463E+6
+     #References = LogK/DGf: Internal calculation; DHf/DHr: 89cox/wag; S°: 89cox/wag; Cp: 89cox/wag; V°: Default value;
+
+He(g)
+He = 1.000He
+     log_k    -3.409     
+     delta_h  -0.634     #kJ/mol        #By convention
+     -analytic 1.0815628E+2  2.2564863E-2  -6.7331757E+3  -4.1022233E+1  5.1535315E+5
+     #References = S°: 89cox/wag; Cp: 89cox/wag; V°: Default value;
+
+Hg(CH3)2(g)
+Hg(CH3)2 + 2.000H+ = 1.000Hg+2 + 2.000CH4
+     log_k     8.824     
+     delta_h  -99.993    #kJ/mol        #82wag/eva
+     -analytic 1.1863116E+2  2.4722443E-2  -6.5144924E+3  -4.4108004E+1  1.2279784E+6
+     #References = LogK/DGf: Internal calculation; DHf/DHr: 82wag/eva; S°: 82wag/eva; Cp: 82wag/eva; V°: Default value;
+
+Hg(g)
+Hg = 1.000Hg
+     log_k    -0.918     
+     delta_h  -48.877    #kJ/mol        #89cox/wag
+     -analytic 1.4728083E+2  2.7804157E-2  -1.0282255E+4  -5.4874827E+1  1.2251378E+6
+     #References = LogK/DGf: Internal calculation; DHf/DHr: 89cox/wag; S°: 89cox/wag; Cp: 89cox/wag; V°: Default value;
+
+I2(g)
+I2 + 2.500O2 + 1.000H2O = 2.000IO3- + 2.000H+
+     log_k    13.953     
+     delta_h -188.798    #kJ/mol        #89cox/wag
+     -analytic -1.574445E+3  -2.5535266E-1  1.0104771E+5  5.6345195E+2  -6.0989611E+6
+     #References = LogK/DGf: Internal calculation; DHf/DHr: 89cox/wag; S°: 89cox/wag; Cp: 89cox/wag; V°: Default value;
+
+Kr(g)
+Kr = 1.000Kr
+     log_k    -2.599     
+     delta_h  -15.265    #kJ/mol        #By convention
+     -analytic 1.5418658E+2  2.7181652E-2  -1.0135989E+4  -5.6952629E+1  8.9175105E+5
+     #References = S°: 89cox/wag; Cp: 89cox/wag; V°: Default value;
+
+N2(g)
+N2 = 1.000N2
+     log_k    -3.181     
+     delta_h  -10.374    #kJ/mol        #By convention
+     -analytic 1.9129523E+2  3.2723886E-2  -1.2195873E+4  -7.0432157E+1  9.7360057E+5
+     #References = S°: 89cox/wag; Cp: 89cox/wag; V°: 18sig;
+
+Ne(g)
+Ne = 1.000Ne
+     log_k    -3.340     
+     delta_h  -3.645     #kJ/mol        #By convention
+     -analytic 1.0930207E+2  2.2477932E-2  -6.8539283E+3  -4.1431746E+1  5.4794274E+5
+     #References = S°: 89cox/wag; Cp: 89cox/wag; V°: Default value;
+
+NH3(g)
+NH3 = 1.000NH3
+     log_k     1.810     
+     delta_h  -35.627    #kJ/mol        #89cox/wag
+     -analytic -1.0678705E+2  -7.8888089E-3  8.4083244E+3  3.5264156E+1  -4.0102535E+5
+     #References = LogK/DGf: Internal calculation; DHf/DHr: 89cox/wag; S°: 89cox/wag; Cp: 89cox/wag; V°: Default value;
+
+O2(g)
+O2 = 1.000O2
+     log_k    -2.893     
+     delta_h  -12.134    #kJ/mol        #By convention
+     -analytic 1.7801783E+2  3.0292392E-2  -1.1471729E+4  -6.5497059E+1  9.4241338E+5
+     #References = S°: 89cox/wag; Cp: 89cox/wag; V°: 18sig;
+
+S2(g)
+S2 + 2.000H2O = 2.000HS- + 1.000O2 + 2.000H+
+     log_k   -76.315     
+     delta_h  398.326    #kJ/mol        #89cox/wag
+     -analytic -1.1105401E+3  -1.797198E-1  3.8238562E+4  4.0321915E+2  -3.3942654E+6
+     #References = LogK/DGf: Internal calculation; DHf/DHr: 89cox/wag; S°: 89cox/wag; Cp: 89cox/wag; V°: Default value;
+
+SO2(g)
+SO2 + 1.000H2O = 1.000SO3-2 + 2.000H+
+     log_k    -8.936     
+     delta_h  -48.420    #kJ/mol        #89cox/wag
+     -analytic -9.4894252E+2  -1.528595E-1  5.5815518E+4  3.3827315E+2  -3.4365885E+6
+     #References = LogK/DGf: Internal calculation; DHf/DHr: 89cox/wag; S°: 89cox/wag; Cp: 89cox/wag; V°: 18sig;
+
+Xe(g)
+Xe = 1.000Xe
+     log_k    -2.358     
+     delta_h  -18.860    #kJ/mol        #By convention
+     -analytic 2.4653496E+2  3.8234446E-2  -1.6842452E+4  -8.8953639E+1  1.4495917E+6
+     #References = S°: 89cox/wag; Cp: 89cox/wag; V°: Default value;
+
+References
+
+# 00bru/dur           Bruno J. and Duro L. (2000) Reply to W. Hummel's comment on and correction to 'On the influence of carbonate in mineral dissolution: 1. The thermodynamics and kinetics of hematite dissolution in bicarbonate solutions at T = 25C' by J. Bruno, W. Stumm, P. Wersin, and F. Brandberg. Geochimica et Cosmochimica Acta 64(12), 2173-2176.
+# 00bla/bid           Bladh K.W., Bideaux R.A., Anthony-Morton E., Nichols B.G. (2000) The Handbook of Mineralogy Volume IV, Mineralogical Society of America.
+# 00cou               Courault, A. C., 2000, Simulation experimentale des C-S-H dans les betons modernes : etude de la composition et des proprietes a l'equilibre dans des milieux complexes : Ph.D. thesis, Universite de Bourgogne, Dijon, 201 p.
+# 00cra/eig           Crannell B.S., Eighmy T.T., Krzanowski J.E., Eusden J.D. Jr., Shaw E.L., Francis C.A., 2000, Heavy metal stabilization in municipal solid waste combustion bottom ash using soluble phosphate. Waste Manag., 20, 135-148
+# 00deb/cas           Deberdt S., Castet S., Dandurand J.L. and Harrichoury J.C., 2000. Potentiometric study of Gd- and Yb-acetate complexing in the temperature range 25-80C. Chemical Geology, Volume 167, Issues 1-2, 5 June 2000, Pages 75-88
+# 00gun/arn           Gunnarson I., and Arnorsson S., 2000. Amorphous silica solubility and the thermodynamic properties of H4SiO4 in the range of 0 to 350C at Psat. Geochimica et Cosmochimica Acta, 64, p. 2295-2307.
+# 00lyd               Lyde D.R., 2000. CRC Handbook of Chemistry and Physics, 2000-200. CRC Press
+# 00mer/bon           Merlino, S., Bonaccorsi, E., and Armbruster, T., 2000, The real structure of clinotobermorite and tobermorite 9 A: OD character, polytypes, and structural relationships: European Journal of Mineralogy, v. 12, p. 411-429.
+# 00per/pal           Perkins R.B. and Palmer C.D., 2000. Solubility of Ca6[Al(OH)6]2(CrO4)3.26 H2O, the chromate analog of ettringite; 5-75C. Applied Geochem., 15, p. 1203-1218.
+# 00pui               Puigdomenech, I., 2000. Thermodynamic data for copper: implications for the corrosion of copper under repository conditions, SKB report. SKB/Swedish Nuclear Fuel and Waste Management, p. 96.
+# 00rea/fag           Reardon E.J., and Fagan R., 2000. The calcite/portlandite phase boundary: enhanced calcite solubility at high pH. Applied Geochemistry, 15, p. 327 335.
+# 00sto/alp           Stoffregen R. E., Alpers C. N., and Jambor J. L. (2000) Alunite-jarosite  crystallography, thermodynamics, and geochronology. Rev. Mineral. Geochem. 40, 453-479.
+# 00tag/dia           Tagirov B. R., Diakonov I. I., Devina O. A., and Zotov A. V. (2000) Standard ferric-ferrous potential and stability of FeCl2+ to 90C. Thermodynamic properties of Fe(aq)3+ and ferric-chloride species. Chemical Geology 162(3-4), 193-219.
+# 00vie               Vieillard P., 2000. A new method for the prediction of Gibbs free energies of formation of hydrated clay minerals based on the electronegativity scale. Clays and Clay Minerals, 48, p. 459-473.
+# 00zue/feh           Zuern, S.G., and Fehr, K.T., 2000. Phase relations and thermodynamic properties of 1.13 nm tobermorite and xonotlite. In: Sixth International Symposium on Hydrothermal reactions/Fourth International Conference on Solvo-thermal Reactions, Kochi, Japan, pp. 286-289.
+# 01aki/zot           Akinfiev N. N. and Zotov A. V., 2001. Thermodynamic Description of Chloride, Hydrosulfide, and Hydroxo Complexes of Ag(I), Cu(I), and Au(I) at Temperatures of 25-500oC and Pressures of 1-2000 bar. Geochem. Intern., v. 39, No 10, p. 990-1006. Abstract
+# 01aya/mad           Ayati M., and Madsen H.E.L., 2001. Solubility Product of the Cadmium Phosphate Cd5H2(PO4)4.4H2O at 37 C. J. Chem. Eng. Data, 46, p. 113 116.
+# 01ben/jem           Ben Cherifa A., and Jemal M., 2001. Synthese et thermochimie de phosphates au cadmium: Partie I: Cas du phosphate tricadmique et de la chlorapatite cadmiee. Thermochimica Acta, 366, p. 1 6.
+# 01ben/pal           Benezeth P., Palmer D.A., and Wesolowski D.J., 2001. Aqueous high-temperature solubility studies. II. The solubility of boehmite at 0.03 m ionic strength as a function of temperature and pH as determined by in situ measurements. Geochimica et Cosmochimica Acta, 65, p. 2097-2111
+# 01fel/cho           Felmy A. R., Cho H., Rustad J. R., and Mason M. J. (2001) An aqueous thermodynamic model for polymerized silica species to high ionic strength. Journal of Solution Chemistry 30(6), 509-525.
+# 01fia/nav           Fialips C.-I., Navrotsky A. and Petit S. (2001) - Crystal properties and energetics of synthetic kaolinite. American Mineralogist, 86, p. 304.311.
+# 01fri/neu           Fridriksson, T., Neuhoff, P. S., Arnorsson, S., and Bird, D. K., 2001, Geological constraints on the thermodynamic properties of the stilbite-stellerite solid solution in low-grade metabasalts. Geochimica Cosochimica Acta, v. 65, p. 3993-4008.
+# 01gas/aza           Gaskova O., Azaroual M., Piantone, P., Lassin A. (2001) - Arsenic behaviour in subsurface hydrogeochemical systems - A critical review of thermodynamic data forarsenic minerals and aqueous species - A compilation of arsenic surface complexation reactions. BRGM Report RP-51356-FR, 78 p.
+# 01kal/mar           Kahl W.A. and Maresch W.V., 2001. Enthalpies of formation of tremolite and talc by high-temperature solution calorimetry-a consistent picture. American Mineralogist, 86, p. 1345-1357
+# 01mer/vie           Lionel Mercury, Philippe Vieillard, Yves Tardy, 2001. Thermodynamics of ice polymorphs and 'ice-like' water in hydrates and hydroxides. Applied Geochemistry, Volume 16, Issue 2, February 2001, Pages 161-181
+# 01per/hef           Pererra N.W., Hefter G., and Sipos P.M., 2001. An Investigation of the Lead(II)-Hydroxide System. Inorg. Chem., 40, p. 3974-3978.
+# 01per/pal           Perkins R.B. and Palmer C.D., 2001. Solubility of chromate hydrocalumite (3CaO.Al2O3.CaCrO4.nH2O) at 5-75C. Cement and Concrete Research, 31, pp. 983-992.
+# 01pre/gam           Preis W., and Gamsjager H., 2001. Invited Review Thermodynamic Investigation of Phase Equilibria in Metal Carbonate Water Carbon Dioxide Systems. Monatshefte fur Chemie, 132, p. 1327 1346.
+# 01sch/sho           Schulte M.D., Shock E.L. and Wood R.H., 2001. The temperature dependence of the standard-state thermodynamic properties of aqueous nonelectrolytes. Geochimica et Cosmochimica Acta, 65, 3919-3930
+# 01sme/fra           Smelik, E.A., Franz, G., Navrotsky, A., 2001. A calorimetric study of zoisite and clinozoisite solid solutions. American Mineralogist 86, 80-91.
+# 01ste               A. Stefansson, 2001Dissolution of primary minerals of basalt in natural waters: I. Calculation of mineral solubilities from 0C to 350C. Chemical Geology, Volume 172, Issues 3-4, 225-250
+# 01tag/sch           Tagirov B., and Schott J., 2001. Aluminum speciation in crustal fluids revisited Geochim. Cosmochim. Acta (Helgeson's special issue), 65, p. 3965 3992.
+# 01vid/par           Vidal, O., Parra, T. and Trotet, F (2001): A thermodynamic model for Fe-Mg aluminous chlorite using data from phase equilibrium experiments and natural pelitic assemblages in the 100-600C, 1-25 kbar P-T range. Am. J. Sci., 301, 557-592.
+# 01wen/mus           Wentzel M.C., Musvoto E.V. and Ekama G.A., 2001. Application of integrated chemical - physical processes modelling to aeration treatment of anaerobic digester liquors. Environmental Technology, 22, 1287-1293
+# 02cho/sea           Chou, I.M., Seal, R.R., Hemingway, B.S. (2002) Determination of melanterite-rozenite and chalcanthite-bonattite equilibria by humidity measurements at 0.1 MPa, Am. Mineral. 87, 108-114.
+# 02dut               Dutrizac J.E., 2002. Calcium sulphate solubilities in simulated zinc processing solutions. Hydrometallurgy, 65, p. 109-135.
+# 02hem/sea           Hemingway, B.S., Seal, R.R., II, and Chou, I-M. (2002) Thermodynamic data for modeling acid mine drainage problems. Part I. Selected soluble iron-sulfate minerals. U.S. Geological Survey Open File Report 02 - 161, 13 p.
+# 02hum/ber           NAGRA   Hummel W., Berner U., Curti E., Pearson F.J., and Thoenen T., 2002. Nagra/PSI Chemical Thermodynamic Data Base 01/01. Universal Publishers (uPUBL.com), 600 pp.
+# 02mig/will          Migdisov Art A. and Williams-Jones A. E. 2002. A spectrophotometric study of neodymium(III) complexation in chloride solutions. Geochimica et Cosmochimica Acta,  66, 4311-4323
+# 02ogo/mel           Ogorodova L.P., Melchakova L.V.,  Kiseleva I.A. 2002 Enthalpies of formation of formation of natural zeolites - gismondine, garronite and amicite. Experimental mineralogy, petrology and geochemistry annual seminar 2002, April 16-17, 2002, Moscow
+# 02par/vid           Parra, T., Vidal, O., and Agard, P., 2002, A thermodynamic model for fe-mg dioctahedral k white micas using data from phase-equilibrium experiments and natural pelitic assemblages: Contribution to Mineralogy and Petrology, v. 143, p. 706-732.
+# 02wal/pre           Wallner, H., Preis, W., Gamsjager, H., 2002. Solid-solute phase equilibria in aqueous solutions: XV [1]. Thermodynamic analysis of the solubility of nickel carbonates. Thermochimica acta 382, 289-296.
+# 03ald/gan           Alderighi, L., Gans, P., Midollini, S., Vacca, A., 2003. Co-ordination chemistry of the methylmercury(II) ion in aqueous solution: a thermodynamic investigation. Inorganica Chimica Acta 356, 8-18.
+# 03alt/met           Altamaier M., Metz V., Neck V., Muller R.and Fanghanel Th., 2003. Solid liquid equilibria of Mg(OH)2(cr) and Mg2(OH)3Cl.4H2O(cr) in the system Mg Na H OH Cl H2O at 25C. Geochimica et Cosmochimica Acta, 67, p. 3595-3601.
+# 03bou               Bourbon X., 2003. Chemical conceptual model for cement based materials ~ mineral phases and thermodynamic data. Technical report C.NT.ASCM.03.026, 14 p.
+# 03chr               Christov C., 2003. Thermodynamic study of the aqueous sodium, potassium, and chromium chloride systems at the temperature 298.15K. J. Chem. Thermodynamics, 35, p. 909-917.
+# 03dea               Dean J.A. 2003. Lange's Handbook of chemistry, 2nd edition. Science and technology press: Beijing (in Chinese).
+# 03dro/bar           Drouet C. , Baron D. , Navrotsky A. (2003) On the thermochemistry of the solid solution between jarosite and its chromate analog. American Mineralogist, 88, 1949-1954
+# 03dro/nav           Drouet C, Navrotsky A (2003) Synthesis, characterization and thermochemistry of K-Na-H3O jarosites. Geochim Cosmochim Acta 67:2063-2076
+# 03fre/voi           Freyer D., and Voigt W., 2003. Invited Review : Crystallization and Phase Stability of CaSO4 and CaSO4 - Based Salts. Monatshefte fur Chemie, 134, p. 693-719.
+# 03maj/gre           Majzlan., J., Grevel, K.-D., Navrotsky, A., (2003) Thermodynamics of iron oxides. H. Enthalpies of formation and relative stability of goethite (a-FeOOH), lepidocrocite (y-FeOOH), and maghemite (y-Fe2O3). American Mineralogist 88, 855-859.
+# 03web/hun           Weber C.F., and Hunt R.D., 2003. Modeling Alkaline Silicate Solutions at 25 C. Ind. Eng. Chem. Res., 42, p. 6970 6976.
+# 03wil/wal           Wilkin, R. T., D. Wallschlager, and R. G. Ford. 2003. Speciation of arsenic in sulfidic waters. Geochem. Trans. 4:1-7.
+# 03zot/shi           Zotov A. V., Shikina N. D. and  Akinfiev N. N., 2003. Thermodynamic properties of the Sb(III) hydroxide complex Sb(OH)3(aq) at hydrothermal conditions. Geochimica et Cosmochimica Acta, Volume 67, 1821-1836
+# 04chi               Chivot J., 2004. Thermodynamique des produits de corrosion. Fonctions thermodynamiques de solubilite, diagrammes E-pH des systemes Fe-H2O, Fe-CO2-H2O, Fe-S-H2O, Cr-H2O et Ni-H2O en fonction de la temperature. Document ANDRA, Collection Sciences et Techniques.
+# 04chr               Christov C., 2004. 'Pitzer ion-interaction parameters for Fe(II) and Fe(III) in the quinary {Na + K + Mg + Cl + SO4 + H2O} system at T = 298.15 K.' J. Chem. Thermod. 36: 223-235.
+# 04ess/fos           Essington M.E., Foss J.E. and Roh Y., 2004. The soil mineralogy of lead at Horace's Villa. Soil Sci. Soc. Am. J., 68, p. 979 993.
+# 04eva               Evans B. (2004) The serpentine multisystem revisited: Chrysotile is metastable, International Geology Review, 46, 479-506
+# 04fab/sax           Fabrichnaya O., Saxena S.K., Richet P. and Westrum E.F. (Eds), 2004. Thermodynamic data, models, and phase diagrams in multicomponent oxide systems. ISBN 3-540-14018-2 Springer Verlag Berlin Heidelberg New York, 198 p.
+# 04gab/vie           Gaboreau S. and Vieillard Ph. (2004).  Prediction of Gibbs free energies of formation of minerals of the alunite supergroup. Geochimica and Cosmochimica Acta, 68, 3307-3316
+# 04gar/muc           Alain Garand, Alfonso Mucci. The solubility of fluorite as a function of ionic strength and solution composition at 25C and 1 atm total pressure. Marine Chemistry, Volume 91, Issues 1-4, 15 November 2004, Pages 27-35
+# 04got               Gottschalk, M., 2004. Thermodynamic Properties of Zoisite, Clinozoisite and Epidote. Reviews in Mineralogy and Geochemistry 56, 83-124.
+# 04loo/pas           Loos D., Pasel C., Luckas M., Schmidt Klaus G., and Herbell J.D., 2004. Experimental investigation and modelling of the solubility of calcite and gypsum in aqueous systems at higher ionic strength. Fluid Phase Equilibria, 219, p. 219-229.
+# 04maj/nav           Majzlan, J., Navrotsky, A., Schwertmann, U. (2004) Thermodynamics of iron oxides: Part III. Enthalpies of formation and stability of ferrihydrite (~Fe(OH)3), schwertmannite (~FeO(OH)3/4(SO4)1/8), and e-Fe2O3. Geochimica et Cosmochimica Acta 68, 1049-1059
+# 04maj/ste           Majzlan, J., Stevens, R., Boerio-Goates, J., Woodfield, B.F., Navrotsky, A., Burns, P.C., Crawford, M.K., Amos, T.G. (2004) Thermodynamic properties, low-temperature heat capacity anomalies, and single crystal X-ray refinement of hydronium jarosite, (H3O)Fe3(SO4)2(OH)6. Physics and Chemistry of Minerals 31, 518-531
+# 04neu/hov           Neuhoff, P.S., Hovis, G.L., Balassone, G., and Stebbins, J.F., 2004, Thermodynamic properties of analcime solid solutions. American Journal of Science, v. 304, p. 21-66.
+# 04roi               Roine A., 2004. HSC Chemistry: v5.0, Outokompu Research Oy: Pori.
+# 04smi/mar           Smith R.M., and Martell A.E., 2004. NIST Critically Selected Stability Constants of Metals Complexes Database, V 8.0. National Institute of Standards and Technology (NIST); Texas A and M University.
+# 04wan/li            Wang T. and Li Z., 2004. Some thermodynamic properties of calcium chromate. J. Chem. Eng. Data, 49, p. 1300-1302.
+# 04xu/app            Xu, T, J. A. Apps, and K. Pruess, Numerical simulation of CO2 disposal by mineral trapping in deep aquifers, Applied Geochemistry, 19, 917-936, 2004
+# 05bes/app           Bessinger, B. and Apps, J.A., 2005. The Hydrothermal Chemistry of Gold, Arsenic, Antimony, Mercury and Silver. Report LBNL-57395, 52 p.
+# 05for/dro           Forray, F.L., Drouet, C, Navrotsky, A. (2005) Thermochemistry of yavapaiite KFe(SO4)2: Formation and decomposition. Geochimica et Cosmochimica Acta 69(8), 2133-2140
+# 05gam/bug           Gamsjager, H., Bugajski, J., Gajda, T., Lemire, R., 2005. Chemical Thermodynamics of Nickel. Elsevier Science.
+# 05kin/par           Kim T.G. and Park B., 2005. Synthesis and Growth Mechanisms of One-Dimensional Strontium Hydroxyapatite Nanostructures. Inorganic chemistry, 44, p. 9895-9901
+# 05las/aza           Lassin A., Azaroual M., Mercury L. (2005) 'Geochemistry of Unsaturated Soil Systems: Aqueous Speciation and Solubility of Minerals and Gases in Capillary Solutions'. Geochim. Cosmochim. Acta 69, 5187-5201.
+# 05liu/mcp           Liu W. and McPhail D.C., 2005. Thermodynamic properties of copper chloride complexes and copper transport in magmatic-hydrothermal solutions. Chemical Geology, 221, 21-39
+# 05maj/nav           Majzlan, J., Navrotsky, A., Stevens, R., Donaldson, M., Woodfield, B.F., Boerio-Goates, J. (2005) Thermodynamics of monoclinic Fe2(SO4)3. Journal of Chemical Thermodynamics 37, 802-809
+# 05pok/rou           Pokrovski G.S., Roux J., Hazemann J.L. and Testemale D. , 2005. An X-ray absorption spectroscopy study of argutite solubility and aqueous Ge(IV) speciation in hydrothermal fluids to 500 C and 400 bar. Chemical Geology, 217, 127-145
+# 05pow/bro           Powell, K.J., Brown, P.L., Byrne, R.H., Gajda, T., Hefter, G., Sjoberg, S., Wanner, H., 2005. Chemical speciation of environmentally significant heavy metals with inorganic ligands. Part 1: The Hg2+- Cl-, OH-, CO32-, SO42-, and PO43- aqueous systems (IUPAC Technical Report). Pure and Applied Chemistry 77, 739-800.
+# 05vid/par           Vidal O., Parra T., Vieillard, P., 2005. Thermodynamic properties of the Tschermak solid solution in Fe-chlorite: Application to natural examples and possible role of oxidation. American Mineralogist 90, 347-358.
+# 05wal/pel           Waldner, P., Pelton, A.D. (2005) Thermodynamic modeling of the Fe-S system. Journal of Phase Equilibria and Diffusion 26, 23-38.
+# 06bla/ign           Blanc P., Ignatadis I., Lassin A. et Burnol A., 2006. Thermochimie : Selection de constantes thermodynamiques pour le chrome, le cobalt et le strontium. Rapport final. Rapport BRGM 55083-FR.
+# 06bla/las           Blanc P., Lassin A., Gaucher E.C. et Jacquot E., 2006. Un modele thermodynamique et mineralogique de beton : prise en compte de l'influence de la temperature. Rapport final. Rapport BRGM 55084-FR.
+# 06bla/pia           Blanc P., Piantone P., Lassin A. et Burnol A., 2006. Thermochimie : Selection de constantes thermodynamiques pour les elements majeurs, le plomb et le cadmium. Rapport final. Rapport BRGM 54902-FR
+# 06bod/las           Bodenan F., Lassin A., Hottier M., Filippov L. et Piantone P., 2006. Projet Decalco - Piegeage et valorisation de dechet alcalin par passivation au CO2 industriel. Rapport BRGM/RP-55015-FR, 140 p.
+# 06deo/nav           Deore S., and Navrotsky A., 2006. Oxide melt solution calorimetry of sulfides: Enthalpy of formation of sphalerite, galena, greenockite, and hawleyite. American Mineralogist, 91, p. 400 403.
+# 06gai/bla           Gailhanou H., et Blanc P., 2006. Thermochimie - Estimation des entropies, capacites calorifiques et volumes molaires des phyllosilicates 2 :1 deshydrates. BRGM/RP-55095-FR
+# 06gau/bla           Gaucher E. C., Blanc P., Bardot F., Braibant G., Buschaert S., Crouzet C., Gautier A., Girard J.-P., Jacquot E., Lassin A., Negrel G., Tournassat C., Vinsot A., Altmann S. (2006) Modelling the porewater chemistry of the Callovian-Oxfordian formation at a at a regional scale, C. R. Geoscience 338 (2006).
+# 06lan/mah           Langmuir D, Mahoney J, Rowson J (2006) Solubility products of amorphous ferric arsenate and crystalline scorodite (Fe- AsO4_2H2O) and their application to arsenic behavior in buried mine tailings. Geochim Cosmochim Acta 70:2942-2956
+# 06las/bla           Lassin A. et Blanc P., 2006. Considerations sur les contraintes liees a la gestion des donnees thermodynamiques en vue de la creation de la base de donnees THERMODDEM. Rapport BRGM/RP-55118-FR, 120 p.
+# 06mes/bou           Messnaoui B., and Bounahmidi T., 2006. On the modeling of calcium sulfate solubility in aqueous solutions. Fluid Phase Equilibria, 244, p. 117-127.
+# 06pia/bod           Piantone P., Bodenan F. et Lassin A., 2006. Projet NOVOSOL - Evaluation environnementale de sediments phosphates et calcines. Rapport BRGM/RP-54845-FR, 133 p.
+# 06pia/now           Piantone P., Nowak C., Blanc P., Lassin A. et Burnol A., 2006. Themoddem : THERmodynamique et MOdelisation de la Degradation DEchets Mineraux. Rapport d'avancement. Rapport BRGM n BRGM/RP- 54547-FR, 52 p.
+# 07avie              Vieillard P., 2007. Estimation des entropies et capacites calorifiques des zeolithes. Rapport CNRS-Hydrasa 2007-2, 30 p.
+# 07bla/bou           Blanc P., Bourbon X. et Lassin A. (2007) Un modele thermodynamique et mineralogique de beton : selection de constantes thermodynamiques. Rapport final. Rapport BRGM/RP-55967-FR
+# 07bla/gai           Blanc P. et Gailhanou H. (2007) Thermochimie : Estimation des entropies, capacites calorifiques et volumes molaires des phyllosilicates deshydrates et hydrates. Rapport final. Rapport BRGM/RP-55966-FR.
+# 07gai/bla           Gailhanou H. et Blanc P., 2007. Thermochimie : Acquisition des proprietes thermodynamiques sur une saponite et revision des donnees sur les mineraux argileux. Rapport final BRGM/RP-55925-FR
+# 07gre/per           Green, D., Perry, R., 2007. Perry's Chemical Engineers' Handbook, Eighth Edition. McGraw-Hill Education.
+# 07las               brgm report in progress
+# 07mar/acc           Marini L, Accornero M (2007) Prediction of the thermodynamic properties of metal-arsenate and metal-arsenite aqueous complexes to high temperatures and pressures and some geological consequences. Environ Geol 52:1343-1363
+# 07neu/wan           Neuhoff P. S. and Wang J. (2007) Heat capacity of hydration. American Mineralogist 92, 1358-1367
+# 07pow/bro           Powell, K.J., Brown, P.L., Byrne, R.H., Gadja, T., Hefter, G., Sjoberg, S., Wanner, H., 2007. Chemical speciation of environmentally significant metals with inorganic ligands Part 2 : The Cu[2+]-OH[-], Cl[-], CO[3][2-], SO[4][2-], and PO[4][3-] systems : (IUPAC Technical Report). Pure and applied chemistry, USA.
+# 07ste               Stefansson A. (2007) Iron(III) hydrolysis at 25C. Environ. Sci. Technol. 2007, 41, 6117-6123
+# 07vie               Vieillard P., 2007. THERMOCHIMIE : Estimation des enthalpies de formation des Phyllosilicates (7, 10 et 14A) anhydres.  Rapport final.  CNRS-Hydrasa 2007-1, 21 p.
+# 08aza/and           Azaroual M., Andre L., Blanc Ph., Jacquemet N., Crouzet C. (2008) Modelisation thermocinetique des phenomenes d'interaction eaux riches en gaz acides - ciment du casing des forages petroliers. Rapport BRGM/RC-56584-FR, 48 fig., 14 tabl., 124 p
+# 08bas/pet           Basciano L.C., Peterson R.C. (2008)  Amer. Mineral., 93, 853-862
+# 08bla               Blanc P. (2008) : Thermoddem - Selection de proprietes thermodynamiques pour les principales especes aqueuses et minerales porteuses de fer. Rapport final. Rapport BRGM/RP-56587-FR, 70p.
+# 08gai               Gailhanou H. (2008) : Thermochimie : Acquisition des proprietes thermodynamiques sur une berthierine et revision des donnees sur les mineraux argileux. Rapport final BRGM/RP-56838-FR
+# 08las               Lassin A., 2008, personnal calculations.
+# 08per/pok           Perfetti E., Pokrovski G., Ballerat-Busserolles K., Majer V., Gibert F. (2008) Densities and heat capacities of aqueous arsenious and arsenic acid solutions to 350 C and 300 bar, and revised thermodynamic properties of As(OH)3(aq), AsO(OH)3(aq) and iron sulfarsenide minerals. Geochimica et Cosmochimica Acta 72, 713-731
+# 08sch/lot           Schmidt, T., Lothenbach, B., Romer, M., Scrivener, K.L., Rentsch, D., Figi, R. (2008), A thermodynamic and experimental study of the conditions of thaumasite formation, Cement and Concrete Research, 38(3), 337-349.
+# 08vie               Vieillard P., 2008. Estimation des entropies et capacites calorifiques des zeolithes. Rapport CNRS-Hydrasa 2008, 29 p.
+# 09bla               Blanc P. (2009) - Thermochimie - Selection de constantes thermodynamiques pour les zeolites : version 2. Rapport final. Rapport BRGM/RP-57796-FR. 55 p.
+# 09gai               Gailhanou H. (2009) : Thermochimie : Acquisition des proprietes thermodynamiques d'une nontronite, d'une beidellite et revision des donnees de la saponite Sap-Ca-1. Rapport final BRGM/RP-57797-FR
+# 09gai/rog           Gailhanou, H., Rogez, J., van Miltenburg, J.C., van Genderen, A.C.G., Greneche, J.M., Gilles, C., Jalabert, D., Michau, N., Gaucher, E.C., Blanc, P., 2009. Thermodynamic properties of chlorite CCa-2. Heat capacities, heat contents and entropies. Geochimica et Cosmochimica Acta 73, 4738-4749.
+# 09hon               Honerlage, B., 2009. CuF: lattice constants, in: Roessler, U. (Ed.), New Data and Updates for I-VII, III-V, III-VI and IV-VI Compounds. Springer Berlin Heidelberg, Berlin, Heidelberg, pp. 149-149.
+# 09xio               Xiong, Y., 2009. The aqueous geochemistry of thallium: speciation and solubility of thallium in low temperature systems. Environmental Chemistry 6, 441-451.
+# 10abla/bou          Blanc, Ph.; Bourbon, X.; Lassin, A.; Gaucher, E.C.  2010 - Chemical model for cement-based materials: Temperature dependence of thermodynamic functions for nanocrystalline and crystalline C-S-H phases. Cement and Concrete Research, 40, p. 851-867
+# 10bbla/bou          Blanc, Ph.; Bourbon, X.; Lassin, A.; Gaucher, E.C.  2010 - Chemical model for cement-based materials: Thermodynamic data assessment for phases other than C-S-H. Cement and Concrete Research,  40, p. 1360-1374.
+# 10bla/vie           Blanc P. and Vieillard P. (2010) - Thermochimie: Estimation of the thermodynamic properties of dehydrated phyllosilicates. Final Report. BRGM/RP-57798-FR.
+# 10pal/gam           Palmer, D.A., Gamsjager, H., 2010. Solubility measurements of crystalline beta-Ni(OH)2 in aqueous solution as a function of temperature and pH. Journal of Coordination Chemistry 63, 2888-2908.
+# 10vie               Vieillard P., 2010 - A predictive model for the entropies and heat capacities of zeolites. Eur. J. Mineral. 22, 823-836
+# 11bla/las           Blanc P., Lassin A. 2011. Thermoddem report 2011
+# 11maj/dra           Majzlan J, Drahota P, Filippi M, Novak M, Loun J and Grevel K-D 2011. Thermodynamics of Crystalline iron(III) Arsenates Scorodite, Kankite, and Bukovskyite. Goldschmidt 2011 Conference Abstract 1391
+# 11pal/ben           Palmer, D.A., Benezeth, P., Wesolowski, D.J., 2011. Solubility of Nickel Oxide and Hydroxide in Water, 14th International Conference on the Properties of Water and Steam, pp. 264-269.
+# 11par/cor           Parmentier M., Corvisier J., Chiquet P., Parra T. et Sterpenich J. 2011. La modelisation geochimique de la reactivite des gaz annexes co-injectes avec le CO2 : possibilites et limites des codes de calcul via une application. BRGM/RP-60605-FR
+# 11sky               Skyllberg, U., 2011. Chemical Speciation of Mercury in Soil and Sediment, Environmental Chemistry and Toxicology of Mercury. John Wiley and Sons, Inc., pp. 219-258.
+# 11vie/bla           Vieillard, P., Blanc, P., Fialips, C.I., Gailhanou, H., Gaboreau, S., 2011. Hydration thermodynamics of the SWy-1 montmorillonite saturated with alkali and alkaline-earth cations: A predictive model. Geochimica et Cosmochimica Acta 75, 5664-5685. doi:10.1016/j.gca.2011.07.014
+# 12bla               Blanc P., 2012, Mercury associated physical and chemical constants: updating of the THERMODDEM database, IMaHg project, rapport BRGM RP-61299-FR, 32p
+# 12coo/oli           Cook, W.G., Olive, R.P., 2012. Pourbaix diagrams for the nickel-water system extended to high-subcritical and low-supercritical conditions. Corrosion Science 58, 284-290.
+# 12gai/bla           Gailhanou, H., Blanc, P., Rogez, J., Mikaelian, G., Kawaji, H., Olives, J., Amouric, M., Denoyel, R., S., B., Montouillout, V., Vieillard, P., Fialips, C. I., Giffaut, E., Michau, N., and Gaucher, E. C., 2012, Thermodynamic properties of illite IMt-2, smectite MX-80 and beidellite SBld-1 by calorimetric methods: Enthalpies of formation, heat capacities , entropies and Gibbs free energies of formation. : Geochimica Cosmochimica Acta, v. 89, p. 279-301.
+# 13bla/gab           Blanc P., Gaboreau S. (2013) - Thermoddem : Selection de proprietes thermodynamiques pour les principales especes aqueuses et minerales porteuses de nickel. Rapport final. BRGM/RP-61871-FR. 35 p., 12 fig., 4 tabl.
+# 13bla/las           Blanc P., Lassin A. (2013) - Thermoddem : Selection de proprietes thermodynamiques pour les principales especes aqueuses et minerales porteuses d'arsenic. Rapport final. BRGM/RP-62585-FR. 29 p., 5 fig., 3 tabl.
+# 13gai/bla           Gailhanou, H., Blanc, P., Rogez, J., Mikaelian, G., Horiuchi, K., Yamamura, Y., Saito, K., Kawaji, H., Warmont, F., Greneche, J.-M., Vieillard, P., Fialips, C.I., Giffaut, E., Gaucher, E.C., 2013. Thermodynamic properties of saponite, nontronite, and vermiculite derived from calorimetric measurements. American Mineralogist 98, 1834-1847.
+# 13ste/ben           Stefansson, A., Benezeth, P., Schott, J., 2013. Carbonic acid ionization and the stability of sodium bicarbonate and carbonate ion pairs to 200 C - A potentiometric and spectrophotometric study. Geochimica et Cosmochimica Acta 120, 600-611.
+# 14bla/gai           Blanc, P., Gailhanou, H., Rogez, J., Mikaelian, G., Kawaji, H., Warmont, F., Grangeon, S., Greneche, J.M., Fialips, C.I., Giffaut, E., Gaucher, E.C., Claret, F., 2014, Thermodynamic properties of a chlorite and a berthierine by calorimetric methods: Physics and Chemistry of Minerals (accdepted)
+# 14las/pia           Lassin, A., Piantone, P., Crouzet, C., Bodenan, F., Blanc, P., 2014. Estimated thermodynamic properties of NaFeS2 and erdite (NaFeS2:2H2O). Applied Geochemistry 45, 14-24. doi:10.1016/j.apgeochem.2014.02.015
+# 15bla/vie           Blanc, P., Vieillard, P., Gailhanou, H., Gaboreau, S., Gaucher, E.C., Fialips, C.I., Made, B., Giffaut, E., 2015. A generalized model for predicting the thermodynamic properties of clay minerals. American Journal of Science 315, 734-780.
+# 16bla               Blanc P., (2016) Biomore WP1 progress report
+# 17abla              Blanc P. (2017) Selection de proprietes thermodynamiques pour les principales especes aqueuses et minerales porteuses de thallium. Rapport final. Rapport BRGM 66385-FR.
+# 17bbla              Blanc P. (2017) - Thermoddem : Update for the 2017 version. Report BRGM/RP-66811-FR, 20 p.
+# 17gai/vie           Gailhanou, H., Vieillard, P., Blanc, P., Lassin, A., Denoyel, R., Bloch, E., De Weireld, G., Claret, F., Fialips, C.I., Made, B., Giffaut, E., 2017. Methodology for determining the thermodynamic properties of hydration of Na-smectite considering the energetic contribution of capillary water. Applied Geochemistry.
+# 18roo/vie           Roosz et al., 2017. Thermodynamic properties of C-(A)-S-H and M-S-H phases: results from direct measurements and predictive modelling. Applied Geochemistry, submited
+# 18nea               NEA, 2018. Forthcoming TDB selection on cement minerals
+# 18sig               SIGARRR, 2018. Forthcoming results from the project.
+# 33dan               D'Ans J., 1933. Die Losegleichgewichte der Systeme der Salze ozeanischer Salzablagerungen. Kaliorschungs Anstalt GmbH, Berlin Verlagsgesellschaft fur Ackerbau MBH, Berlin SW11
+# 37hil               Hill A.E., 1937. J. Am. Chem. Soc., 59, p. 2242.
+# 37kie               Kielland J., 1937. Individual Activity Coefficients of Ions in Aqueous Solutions. Journal of the American Chemical Society, 59, p. 1675 1678.
+# 40rol/erv           Roller P.S., and Ervin G., 1940. The system calcium oxide silicawater at 30C. The association of silicate ion in dilute alkaline solution. J. Amer. Chem. Soc., 62, p. 461 471.
+# 40sbo/bia           Sborgi U., and Bianchi C., 1940. Ga. Chim. Ital., 70, p. 823.
+# 41cor               Correns C.W., 1941. Beitrage zur Petrographie und Genesis der Lydite (Kieselschiefer): Preuss. Geol. Ladesanstalt, Mitt. d. Abt. f. Gesteins , Erz , Kohle und  Salz Untersuchungen, 1, p. 18 38.
+# 41hum/sto           Hume D.H. and Stone H.W. 1941. The apparent solubility product of chromous hydroxide. The significance of the solubility products of hydroxides of the metals with form basic salts. J. Am. Chem. Soc., 63 p. 1197-1199.
+# 42kol/per           Koltoff I.M., Perlich R.W. and Weiblen D., 1942. Solubility of lead sulfate and lead oxalate in various media. J. Phys. Chem, 46, p. 561.
+# 50ken               Kennedy G.C., 1950. A portion of the system silica water. Econ. Geol., 45, p. 629 653.
+# 51den/mon           Denney T.O. and Monk C.D. Trans. Faraday Soc., 47, p. 992.
+# 51sch/mul           Schwarz V.R., and Muller W.D., 1951. Die wasserlosliche monokieselsaure. Z. Anorg. Allg. Chemie., 2296, p. 273 279.
+# 51zha               Zharovskii F.G., 1951, The solubility of phosphates. Trudy. Kom. Anal. Khim. Akad. Nauk. SSSR, 3, 101-115 (in russian)
+# 52lat               Latimer W.M., 1952. Oxidation states of the elements and their potentials in aqueous solution, Prentice Hall, New Jersey,.392 pp.
+# 52meg               Megaw D., 1952, The structure of afwillite, Ca3(SiO3OH)2*2H2O, Locality: Scawt Hill, Northern Ireland, Act. Cryst.D60, v. 5, p. 477-495.
+# 53bell/geo          Bell R.P. et George J.H.B., 1953. Trans. Faraday Soc., 49, pp. 619-627
+# 53hem               Hemley J.J., 1953. A study of lead sulfide solubility and its relation to ore deposition. Econ. Geol., 48, p. 113 138.
+# 53leu/kho           Leussing, D.L., Kholtoff, I.M. (1953) The solubility product of ferrous and the ionization of aquo-ferrous ion. J. Amer. Chem. Soc. 75, 2476-2479.
+# 53pag               Page F.M., 1953. The dissociation constants of thiosulphuric acid. J. Chem. Soc., p. 1719 1724.
+# 54ale/hes           Alexander G.B., Heston W.M. and Iler R.K., 1954. The Solubility of Amorphous Silica in Water. J. Phys. Chem., 58, p. 453.
+# 54dan               D'Ans J., Bredtschneider D., Eick H., and Freund H E., 1954. Kali u Steinsalz, 9, p. 17.
+# 56den/tay           Dent, L. S., and Taylor, H. F. W., 1956, The dehydration of Xonotlite: Acta Crystallographica, v. 9, p. 1002-1004.
+# 56new               Newman, E., 1956., Heats. of Formation of Xonotlite, Hillebrandite, and Foshagite: Journal of Research of the National Bureau of. Standards, v. 57, p. 27-30.
+# 57gre/pri           Greenberg S.A., and Price E.W., 1957. The solubility of silica in solutions of electrolytes. J. Phys. Chem., 61, p. 1539 1541.
+# 57oka/oku           Okamoto G., Okura T., and Goto K., 1957. Properties of silica in water. Geochimica et Cosmochimica Acta, 12, p. 123 132.
+# 59ing               Ingri N., 1959. Equilibrium studies of polyanions IV. Silicate ions in NaC1 medium. Acta Chem. Scand. 13, p. 758 775.
+# 59lag               Lagerstrom G., 1959. Equilibrium studies of polyanions III. Silicate ions in NaCIO4 medium. Acta Chem. Scand., 13, p. 722 736.
+# 60gar/tho           Garrels R.M., Thompson M.E., and Siever R., 1960. Stability of some carbonates at 25 degrees C and one atmosphere total pressure. Am. J. Sci., 258, p. 402 418.
+# 60kel               Kelley, K.K., 1960, Contributions to the Data in Theoretical Metallurgy XIII: High Temperature Heat Content, Heat Capacities and Entropy Data for the Elements and Inorganic Compounds. U.S. Bureau of Mines Bulletin 584, 232 p.
+# 60kit               Kitahara S., 1960. The solubility of quartz in water at high temperatures and high pressures. Rev. Phys. Chem. Japan, 30, p. 109 137.
+# 60lin/mor           Lindsay W.L., Moreno E.C., 1960, Phosphate phase equilibria in soils. Soil Sci. Am. Proc., 24, 177-182
+# 60pou               Pourbaix M., 1960. Standard free energies of formation at 25C, CEBELCOR Report, 684, Brussels, 57 pp.
+# 60van/bru           Van Lier J.A., de Bruyn P.L., and Overbeek J.T.G., 1960. The solubility of quartz. J. Phys. Chem., 64, p. 1675 1682.
+# 61bchu/aly          Chukhlantsev V.G., Alyamovskaya K.V., 1961b, Solubility product of copper, cobalt, nickel, and cadmium phosphates. Izvest. Vyss. Uch. Zaved. Khim. Khim. Tekh., 4, 706-709 (in russian)
+# 61ber/new           Berman H.A. and Newman E.S., 1961. Heat of formation of calcium aluminate monocarbonate at 25C, Journal of Research of the National Bureau of Standards. A, Physics and Chemistry, 65, pp. 197-207
+# 61boc               Bock E., 1961. Can. J. Chem., 39, p. 1746.
+# 61kel/kin           Kelley K.K. and King E.G. (1961) U.S. Bureau of Mines Bulletin 500
+# 61tru/hos           Truesdell A.H., and Hostetler P.B., 1961. Dissociation constants of KSO4 from 10 500C. Geochim. Cosmochim. Acta, 32, p. 1019 1022.
+# 62gar/tho           Garrels R.M., and Thompson M.E., 1962. A chemical model for sea water at 25 degrees C and one atmosphere total pressure. Am. J. Sci., 260, p. 57 66.
+# 62mor/fou           Morey G.W., Foumier R.O., and Rowe J.J., 1962. The solubility of quartz in water in the temperature interval from 25 to 300C. Geochim. Cusmochim. Acta, 26, p. 1029  1043.
+# 62sie               Siever R., 1962. Silica Solubility, 0 200C, and the diagenesis of siliceous sediments. J. Geol., 70, p. 127  150.
+# 63ber/new           Berman H.A. and Newman E.S. 1963 - Heat of formation of calcium aluminate monosulfate at 25 C, Journal of Research of the National Bureau of Standards. A, Physics and Chemistry, 65, pp. 1-13
+# 63fis               Fischer K. (1963) Amer. Mineral., 48, 664-672
+# 63hos               Hostetler P.B., 1963. The stability and surface energy of Brucite in water at 25C. Am. J. Sci., 261, p. 238-258.
+# 63oet/mdo           Oetting F.L., Mac Donald R.A., 1963, The thermodynamic properties of magnesium orthophosphate and magnesium pyrophosphate. J. Phys. Chem., 63, 2737-2743
+# 63rob/sto           Robie, R. A., and J. W. Stout, 1963. Heat capacity from 12 to 305K and entropy of talc and tremolite. J. Phys. Chem., 57, p. 2252-2256
+# 63sch/wid           Schwarzenbach, G., Widmer, M., 1963. Die loslichkeit von metallsulfiden I. schwarzes quecksilbersulfid. Helvetica chimica acta 46, 2613-2628.
+# 63tay/fra           Taylor A.W., Frazier A.W., Gurney E.L. and Smith J.P., 1963. Solubility product of di- and tri-magnesium phosphates and the dissociation of magnesium phosphate solutions. Trans. Farad. Soc., 59, 1585-1589
+# 63wil               Willix R. L. S. (1963) Ferrous-ferric redox reaction in the presence of sulphate ion, Trans. Faraday Soc., 59, 1315-1324
+# 63wyc               Wyckoff, R.W.G., 1963, Crystal Structures, Second edition, tome 4, Interscience Publishers, New York, p. 320-322.
+# 64aega/wak          Egan E.P., Wakefield Z.T., 1964a, Low temperature, heat capacity and entropy of anhydrous dicalcium phosphate 10 to 310K. J. Chem. Eng. Data, 4, 541-544
+# 64atay/gur          Taylor A.W., Gurney E.L., 1964a, The dissolution of calcium aluminum phosphate CaAlH(PO4)2.6H2O. Soil Sci. Soc. Am. Proc., 28, 63-64
+# 64bega/wak          Egan E.P., Wakefield Z.T., 1964b, Low temperature, heat capacity and entropy of dicalcium phosphate dihydrate 10 to 310K. J. Chem. Eng. Data, 9, 544-545
+# 64sil/mar           Sillen LG. and Martell A.E. 1964 - Stability constants of metal-complexes. The chemical society, special publication N17, London.
+# 65gam/stu           Gamsjager H., Stuber H.U., and Schindler P., 1965. Helv. Chim. Acta, 48, p. 723.
+# 65gre/bas           Grezes G., and Bassett M., 1965. Contribution a l'etude de 1s eolubilite du carbonate de calcium. Compt. Rend. Accad. Sci., 260, p. 869 872.
+# 65lah               Lahiri S.C., 1965, Ferric-phosphoric acid system. J. Ind. Chem. Soc., 42, 715-724
+# 65wyc               Wyckoff R.W.G., 1965. Crystal Structures, v.3
+# 66ega/wak           Egan E.P., Wakefield Z.T., 1966, Low temperature, heat capacity and entropy of variscite, AlPO4.2H2O, 10 to 310K. J. Chem. Eng. Data, 11, 610-611
+# 66lah/adi           Lahiri S.C. and Aditya S. 1966. J. Indian Chem. Soc., 43, 513.
+# 66spi/mik           Spitsyn V.I., Mikheev H.B., Khermann A., 1966, Thermodynamic study of the distribution of micro quantities of strontium between barium hydrogen phosphate and a solution. Dokl. Akad. Nauk. SSSR, 166, 658-659 (in russian)
+# 67and/cou           Andon R.J.L., Counsell J.F., Martin J.F., and Mash C.J., 1967. Thermodynamic properties of phosphorus compounds: II. Low temperature heat capacity and entropy of sodium mono-, di-, and triphosphates. J. Appl. Chem., 17, 65-70
+# 68chu/mar           Chughtai A., Marshall R., Nancollas G.H., 1968, Complexes in calcium phosphate solutions. J. Phys. Chem., 72, 208-211
+# 68dan               D'Ans J., 1968. Kali Steinsalz, 5, p. 109.
+# 68mca               Mac Cann H.G., 1968, The solubility of fluorapatite and its relationships to that of calcium fluoride. Arch. Oral Biol., 13, 987-1001
+# 68nak               Nakayama M., 1968. Calcium activity, complex and ion pair in saturated CaCO, solutions. Soil sci., 106, p. 429 434.
+# 68rac/sop           Racz G.J., Soper R.J., 1968, Solubility of dimagnesium phosphate trihydrate and trimagnesium phosphate. Can. J. Soil Sci., 48, 265-269
+# 68val/kog           Valyashko V.M., Kogarko L.N., Khodakovsky I.L., 1968, Stability of fluorapatite, chlorapatite, and hydroxylapatite in aqueous solutions at different temperature. Geoch. Inter., 5, 21-30
+# 68wag/eva           Wagman D.D., Evans W.H., Parker V.B., Halow I., Bailey S.M., Schumm R.H., 1968. Selected values of chemical thermodynamic properties. Natl. Bur. Stand. Tech. Note, 270-3, 264 p.
+# 69bol/ptu           Bol'shakov, A.P. and L.I. Ptushko (1969) Alteration products of melanterite from Nikitov mercury ore deposits. Zap. Vses. Mineral. Obshch., 3, 288-294 (in Russian).
+# 69hel               Helgeson, 1969H.C. Helgeson, Thermodynamics of hydrothermal systems at elevated temperatures and pressures, Am. J. Sci. 267 (1969), pp. 729-804.
+# 69iza/eat           Izatt R.M., Eatough D.E., Christensen J.J., Bartholomew C.H. (1969) Calorimetrically determined log K, DeltaH and DeltaS values for the inter-action of sulphate ion with several bi- and ter-valent metal ions. J. Chem. Soc. (A), 47-53.
+# 69qui/mar           Quist A.S., and Marshall W.L., 1969. The electrical conductances of some alkali metal halides in aqueous solutions from 0 to 800 and pressures to 4000 bars. J. Phys. Chem., 73, p. 978 985.
+# 69wag/eva           Wagman D.D., Evans W.H., Parker V.B., Halow I., Bailey S.M., Schumm R.H., 1969. Selected values of chemical thermodynamic properties. Natl. Bur. Stand. Tech. Note, 270-4, 152 p.
+# 70gre/mor           Gregory T.M., Moreno E.C., Brown W.E., 1970, Solubility of CaHPO4.2H2O in the system Ca(OH)2-H3PO4-H2O at 5, 15, 25, and 37C. J. Res. NBS, 74A, 461-475
+# 70moo/tay           Moore A.E., Taylor H.F.W., 1970.  Acta Cryst., B26, 386-393
+# 70pan               Pankratz, L.B., 1970, Thermodynamic Data for Silver Chloride and Silver Bromide: U.S. Bureau of Mines Report of Investigations #7430, 12 p.
+# 70pan/kin           Pankratz, L.B., and King, E.G., 1970, High-Temperature Enthalpies and entropies of chalcopyrite and bornite: U.S. Bureau of Mines Report of Investigations #7435, 10 p.
+# 70web/rac           Webber M.D., Racz G.J., 1970, Soluble complexes in the systems dicalcium phosphate dihydrate or dimagnesium phosphate trihydrate equilibrated with aqueous salt solutions. Can. J. Soil Sci., 50, 243-253
+# 71aduf              Duff E.J., 1971a, Orthophosphates. II. The transformation Brushite -> Fluorapatite and Monetite -> Fluorapatite in aqueous potassium fluoride solution. J. Chem. Soc. A, 33-38
+# 71bduf              Duff E.J., 1971b, Orthophosphates. III. The hydrolysis of secondary calcium orthophosphates. J. Chem. Soc. A, 917-921
+# 71cre/and           Crerar D.A., and Anderson G.M., 1971. Solubility and solvation reactions of quartz in dilute hydrothermal solutions. Chem. Geol., 8, p. 107  122.
+# 71ell/gig           Ellis A.J., and Giggenbach W., 1971. Hydrogen sulphide ionization and sulphur hydrolysis in high temperature solution. Geochim. Cosmochim. Acta, 35, p. 247 260.
+# 71mac/gee           Mackenzie F.T., and Gees R., 1971. Quartz: Synthesis at earthsurface conditions. Science, 173, p. 533 535.
+# 71nri               Nriagu J.O., 1971. Experimental investigation of a portion of the system PbS NaCl HCl H 2 O at elevated temperatures. American Journal of Science, 271, p.157 169.
+# 71par/wag           Parker V.B., Wagman D.D., Evans W.H., 1971, Selected values of chemical thermodynamic properties. Natl. Bur. Stand. Tech. Note, 270-6 - 270-119
+# 71sil/mar           Sillen L G and Martell A E 1971 Stability constant of metal ion complexes, Special publications 17 and 25 (London: The Chemical Society)
+# 71wag/eva           Wagman D.D., Evans W.H., Parker V.B., Halow I., Bailey S.M., Schumm R.H., Churney K.L., 1971. Selected values of chemical thermodynamic properties. Natl. Bur. Stand. Tech. Note, 270-5, 49 p.
+# 72anri              Nriagu J.O., 1972a, Lead orthophosphates. I. Solubility and hydrolysis of secondary lead orthophosphates. Inorg. Chem., 11, 2499-2503
+# 72bduf              Duff E.J., 1972b, Orthophosphates. IX. Chlorapatite: Phase relationships under aqueous conditions along Ca5F(PO4)3-Ca5(OH)(PO4)3-Ca5Cl(PO4)3 joins of the system CaO-CaCl2-CaF2-P2O5-H2O. J. Inorg. Nucl. Chem., 34, 859-871
+# 72bnri              Nriagu J.O., 1972b, Stability of vivianite and ion-pair formation in the system Fe3(PO4)2-H3PO4-H2O. Geochim. Cosmochim. Acta, 36, 459-470
+# 72cnri              Nriagu J.O., 1972c, Solubility equilibrium constant of strengite. Am. J. Sci., 272, 476-484
+# 72hem/rob           Hemingway B.S. and Robie R.A., 1972. The heat capacities at low temperatures and entropies at 298.15 K of huntite, CaMg3(CO3)4, and artinite, Mg2(OH)2CO3 z 3 H2O. Am. Mineral., 57, pp. 1754-1767.
+# 72mer               Mereiter K (1972) Tschermaks Mineralogische und Petrographische Mitteilungen , 18, p.185-202, Die kristallstruktur des voltaits, K2Fe2+5Fe3+3Al[SO4]12*18H2O
+# 72rob/hem           Robie R.A. and Hemingway B.S., 1972. The heat capacities at low-temperatures and entropies at 298.15 K of nesquehonite, MgCO3 :3H2O, and hydromagnesite. Am. Mineral., 57, pp. 1768-1781.
+# 72vol/kho           Volosov A.G., Khodakovskiy I.L., and Ryzhenko B.N., 1972. Equilibria in the system SiO2 H20 at elevated temperatures along the lower three phase curve. Geochem. Intl., 9, p. 362 377.
+# 73anri              Nriagu J.O., 1973a, Lead orthophosphates. II. Stability of chloropyromorphite at 25C. Geochim. Cosmochim. Acta, 37, 367-377
+# 73bar/kna           Barin I. and Knacke O., 1973, Thermochemical Properties of Inorganic Substances. Berlin: Springer-Verlag.
+# 73bnri              Nriagu J.O., 1973b, Solubility equilibrium constant of a-hopeite. Geochim. Cosmochim. Acta, 37, 2357-2361
+# 73hem/rob           Hemingway B. S. and Robie R. A., 1973. A calorimetric determination of the standard enthalpies of formation of huntite, CaMg3(CO3)4, and artinite, Mg2(OH)2CO3 z 3 H2O, and their standard Gibbs free energies of formation. J. Res. U.S. Geol. Survey, 1, pp. 535-541.
+# 73hul/des           Hultgren R., Desai P. D., Hawkins D. T., Gleiser M., Kelly K. K. and Wagman D. (1973) Selected Values of the Thermodynamic Properties of the Elements. Metals Park, Ohio, AMS.
+# 73hul/tur           Hull H. and Turnbull A.J., 1973, A thermochemical study of monohydrocalcite. Geochim. Cosmochim. Acta, 37, 685-694
+# 73rob/hem           Hemingway B. S. and Robie R. A., 1973. A calorimetric determination of the standard enthalpies of formation of huntite, CaMg3(CO3)4, and artinite, Mg2(OH)2CO3 z 3 H2O, and their standard Gibbs free energies of formation. J. Res. U.S. Geol. Survey, 1, pp. 535-541.
+# 74avol/yag          Volkov A.I., Yaglov V.N., Novikov G.I.,1974a, Heat of formation of trizinc diorthophosphate. Russ. J. Phys. Chem., 48, 1697
+# 74cat/fer           Catti M , Ferraris G , Acta Crystallographica, Section B , 30 (1974) p.1789-1794, Crystal structure of Ca5(HAsO4)2(AsO4)2*9H2O (guerinite), Locality: synthetic
+# 74ham               Hamann S.D., 1974. Electrolyte solutions at high pressure. In Modern Aspects of Electrachemistry, Plenum, No. 9 (ed. Conway B.E. and Bockris J. O.), p. 47 158.
+# 74jac/lan           Jacobson R.L., and Langmuir D., 1974. Dissociation constants of calcite and CaHCO3+ from 0 to 50C. Geochimica et Cosmochimica Acta, 88, p. 301 318.
+# 74mil               Mills K.C., 1974, Thermodynamic data for inorganic sulfides, selenides, and tellurides. Butterworths, London, 845 p.
+# 74nau/ryz           Naumov G.B., Ryzhenko B.N., and Khodakovsky I.L., 1974. Handbook of Thermodynamic Data. U.S. Geol. Surv.WRD 74 001, 328 pp.
+# 74nri               Nriagu J.O., 1974. Lead orthophosphates-IV Formation and stability in the environment. Geochimica et Cosmochimica Acta, 38, p. 887 898.
+# 74rea/lan           Reardon E.J., and Langmuir D., 1974. Thermodynamic properties of the ion pairs CaCO3 and MgCO3 from 10 to 50C. Am. J. Sci., 274, p. 599-612.
+# 74sew               Seward T.M., 1974. Determination of the first ionization constant of silicic acid from quartz soIubility in borate buffer soIutions to 350C. Geochimica et Cosmochimica Acta, 38, p. 1651 1664.
+# 74tru/jon           Truesdell A.H., Jones B.F., 1974, WATEQ, a computer program for calculating chemical equilibria of natural waters. J. Res. US Geol. Surv., 2, 233-248
+# 75kas/bor           Kashkai C. M., Borovskaya Y. B., and Badazade M. A. (1975) Determination of DGf,298 of synthetic jarosite and its sulfate analogues. Geokhimiya 7, 771-783 (in Russian).
+# 76ale/mas           Aleshchkina A.E., Masalovich V.M., Agasyan P.K., Sereda B.P., 1976, Chromium (III) phosphate-complexes. Russ. J. Inorg. Chem., 21, 973-975
+# 76bae/mes           Baes Jr. C.F., and Mesmer R.E., 1976. The Hydrolysis of Cations. Wiley Interscience, 489 pp.
+# 76del/hal           Dellien I., Hall F.M. and Hepler L.G. 1976. Chromium, molybdenum and tungsten: Thermodynamic properties, chemical equilibria, and standard potentials. Chemical Reviews, 76, p. 283-310.
+# 76del/hep           Dellien I. and Hepler L.G., 1976b. Enthalpies of formation of Cr3+(aq) and the inner sphere complexes CrF2+(aq), CrCl2+(aq), CrBr2+(aq), and CrSO4+(aq). Can. J. Chem., 54, p.1383-1387.
+# 76fer/stu           Ferrante M.J., Stuve J.M. and Richardson D.W., 1976. Thermodynamic data for synthetic dawsonite. U.S. Bur. Mines Rept. Inv., 5, 577-582
+# 76gro/wes           Gronvold and Westrum, 1976. F. Gronvold and E.F. Westrum, Heat capacities of iron disulfides. Thermodynamics of marcasite from 5 to 700 K, pyrite from 300 to 780 K, and the transformation of marcasite to pyrite. J. Chem. Therm. 8 (1976), pp. 1039-1048
+# 76hou/ste           Houtepen, C. J. M., and Stein, H. N., 1976, The enthalpies of formation and of dehydration of some AFm phases with singly charged anions: Cement and Concrete Research, v. 6, p. 651-658
+# 76men/sab           Menchetti S., Sabelli C. (1976) Neues Jb. Miner., Mh., H.9, 406-417
+# 76nri               Nriagu J.O., 1976, Phosphate-clay mineral relations in soils and sediments. Can. J. Earth Sci., 13, 717-736
+# 76plu/jon           Plummer L.N., Jones B.F. and Truesdell A.H., 1976, WATEQF - A FORTRAN IV version of WATEQ, a computer program for calculating chemical equilibrium of natural waters:  U.S.G.S. Water Resources Inv. 76-13., 63 p.
+# 76rob/hem           Robie R.A., Hemingway B.S. et Wilson H.W., 1976. The heat capacities of calorimetry conference copper and of muscovite, pyrophylite, and illite between 15 and 375 K and their standard entropies at 298.15 K. J. Research U.S. Geol. Survey., 4, p. 631-644.
+# 76rob/hem           Robie R.A., Hemingway B.S. and Wilson H.W. (1976) - The heat capacities of calorimetry conference copper and of muscovite, pyrophylite, and illite between 15 and 375 K and their standard entropies at 298.15 K. J. Research U.S. Geol. Survey., 4, p. 631-644.
+# 76smi/mar           Smith R.M., Martell A.E., 1976, Critical stability constants, Vol. 4: Inorganic complexes. Plenum, New York, 257 p.
+# 76tso               Tsonopoulos C., Coulson D.M., and Inman L.B., 1976. Ionization constants of water pollutants. J. Chem. Eng. Data, 21, p. 190 193.
+# 76wag/eva           Wagman D.D., Evans W.H., Parker V.B., Schumm R.H., 1976. Chemical thermodynamic properties of compounds of sodium, potassium, and rubidium, an interim tabulation of selected values. Natl. Bur. Stand. Tech. Note, 270, 73 p.
+# 77bar/kna           Barin I., Knacke O., and Kubaschewski I., 1977: Thermochemical properties of inorganic substances. Springer Verlag, Berlin.
+# 77bus/mes           Busey R.H., and Mesmer R.E., 1977. Ionization equilibria of silicic acid and polysilicate formation in aqueous sodium chloride solutions to 300C. Inorg. Chem., 16, p. 2444 2450.
+# 77fou/row           Fournier R.O., and Rowe J.J., 1977. The solubility of amorphous silica in water at high temperatures and high pressures. Amer. Mineral., 62, p. 1052  1056.
+# 77hem/rob           Hemingway B.S., Robie R.A., Fisher J.R., et Wilson W.H., 1977. Heat capacity of gibbsite, Al(OH)3, between 13 and 480 K and magnesite, MgCO3, between 13 and 380 K and their standard entropies at 289.15 K, and the heat capacities of calorimetry conference benzoic acid between 12 and 316 K. J. Res. U. S. Geol. Survey, 5, p. 797-806.
+# 77mac/hos           MacGee K.A., and Hostetler P.B., 1977. Studies in the system MgO SiO2 CO2 H2O (IV): The stability of MgOH+ from 10 to 90C., Am. J. Sci., 275, p. 304 317.
+# 77rie/gam           Riesen W., Gamsjager H., and Schindler P.W., 1977. Complex formation in the ternary system Mg(II) CO2 H2O . Geochimica et Cosmochimica Acta, 41, p. 1193 1200.
+# 77sre               Sretenskaya N.G., 1977. Dissociation of hydrogen sulfide acid under pressure. Geokhimiya, 3, p. 430 438 (in Russian).
+# 78hel/del           Helgeson, H.C., Delany, J.M, Nesbitt, H.W., and Bird, D.K., 1978. Summary and Critique of the Thermodynamic Properties of Rock Forming Minerals: Amer. J. Sci., 278A, 229 pp.
+# 78kru/sta           Kruykov P.A., and Starostina L.I., 1978. The first ionization constants of hydrogen sulfide at temperature to 150C. lzvestija Sibirskogo Otdeleniya AN SSSR, 14, p. 87 93.
+# 78ric/nri           Rickard D.T., Nriagu J.O., 1978, Aqueous environmental chemistry of lead. In: The biochemistry of lead in the environment. Part A. Ecological Cycles, J.O. Nriagu (Ed), Elsevier/North-Holland Biomedical Press, 219-284
+# 78rob/hem           Robie R.A., Hemingway B.S., and Fisher J.R., 1978. Thermodynamic properties of minerals and related substances at 298.15K and 1 bar 105 Pascals pressure and at higher temperatures. US Geol. Survey Bull., 1452, 456 pp.
+# 78yag               Yaglov V.N., 1978, Some characteristics of dehydration of hydrates of 3d elements orthophosphates. Khim. Khim. Tekhnol. (Minsk), 13, 7-14 (in russian)
+# 79ede/sat           Ederova, J., and Satava, V., 1979, Heat capacities of C3AH6, C4ASH12 and C6AS3H32: Thermochimica Acta, v. 31, p. 126-128
+# 79kru/rob           Krupka, K.M., Robie, R.A., Hemingway, B.S., 1979. High-temperatur heat capacities of corundum, periclas, anorthite, CaAl2S2O8 glass, muscovite, pyrophyllite, KAlSi3O8 glass, grossular and NaAlSi3O8 glass. Am. Mineral., 64, p. 86-101
+# 79lan               Langmuir D., 1979, Techniques of estimating thermodynamic properties for some aqueous complexes of geochemical interest, in Jenne, E.A., ed., Chemical Modeling in Aqueous systems: Speciation, Sorption, Solubility, and Kinetics: ACS Symp. Ser. 93, Amer. Ch
+# 79lle               Iler R.K., 1979. The Chemistry of Silica: Solubility, Polymerization, Colloid and Surface Properties, and Biochemistry. Wiley, New York.
+# 79mat/spo           Mattigod S.V., and Sposito G., 1979, Chemical modeling of trace metal equilibria in contaminated soil solutions using the computer program GEOCHEM. In: Chemical Modeling in Aqueous Systems: Speciation, Sorption, Solubility, and Kinetics, E.A. Jenne (Ed),
+# 79may/hel           May H.M., Helmke P.A., and Jackson M.L., 1979. Gibbsite solubility and thermodynamic properties of hydroxy aluminum ions in aqueous solution at 25C. Geochimica et Cosmochimica Acta, 43, 861 868.
+# 79vie/tar           Vieillard P., Tardy Y., Nahon D., 1979, Stability field of clays and aluminum phosphates: Parageneses in lateritic weathering of argillaceous phosphatic sediments. Am. Miner., 64, 626-634
+# 79vol               Volkov A.I., 1979, Thermochemical study of 3d element orthophosphates. Khim. Khim. Tekhnol. (Minsk), 14, 58-64 (in russian)
+# 80bal/nor           Ball J.W., Nordstrom D.K., Everett A.J., 1980, Additional and revised thermochemical data and computer code for WATEQ 2. A computerized chemical model for trace and major element speciation and mineral equilibria of natural waters. US Geol. Surv. Wat. Res
+# 80cle/joh           Clever H.L. and Johnston F.J., 1980. The solubility of some sparingly soluble lead salts: An evaluation of the solubility in water and aqueous electrolyte solutions, J. Phys. Chem. Ref. Data, 9, p. 751 784.
+# 80har/wea           Harvie C.E., and Weare J.H., 1980. The prediction of mineral soluhilities in natural waters: the Na K Mg Ca Cl SO4 H2O system from zero to high concentration at 25C. Geochimica et Cosmochimica Acta, 44, p. 981 997.
+# 80hem/mon           Hemley J.J., Montoya J.W., Marinenko J.W., and Lute R.W., 1980. Equilibria in the system Al2O3 SiO2 H2O and some general implications for alteration/mineralization processes. Econ. Geol., 75, p. 210 228.
+# 81bae/mes           Baes Jr. C.F., and Mesmer R.E., 1981. The thermodynamics of cation hydrolysis. Am. J. Sci., 281, p. 935-962.
+# 81tur/whi           Turner D.R., Whitfield M. and Dickson A.G., 1981. The equilibrium speciation of dissolved components in freshwater and seawater at 25 C and 1 atm. pressure. Geochim. Cosmochim. Acta, 45, p. 855 881.
+# 82bar/mcc           Barbero J.A., McCurdy K.G., and Tremaine P.R., 1982. Apparent molal heat capacities and volumes of aqueous hydrogen sulphide and sodium hydrogen sulfide near 25C: The temperature dependence of H2S ionization. Canadian J. Chem., 60, p. 1872 1880.
+# 82bil/sch           Bilinski H., and Schindler P., 1982. Solubility and equilibrium constants of lead in carbonate solutions (25C, I = 0.3 mol dm 3). Geochimica et Cosmochimica Acta, 46, p. 921 928.
+# 82cox/wag           Cox J.D., Wagman D.D., et Medvedev V.A., 1989. CODATA Key Values for Thermodynamics.: editors. Hemisphere Publishing Corp.: New York. 279 pp.
+# 82dek               DeKock, C.W., 1982, Thermodynamic properties of selected transition metal sulfates and their hydrates: U.S. Bur. Mines Info. Circ. 8910, 45 p.
+# 82far/fra           V.C. Farmer and A.R. Fraser, Chemical and colloidal stability of sols in the Al2O3-Fe2O3-SiO2-H2O system: Their role in podzolization, J. Soil Sci. 33 (1982), pp. 737-742
+# 82joh/flo           Johnson G. K., Flotow H. E., O'Hare P. A. G., and Wise W. S. (1982) Thermodynamic studies of zeolites : analcime and dehydrated analcime. American Mineralogist 67, 736-748.
+# 82pan               Pankratz L. B., 1982, Thermodynamic Properties of Elements and Oxides (U. S. Bureau of Mines Bulletin 672, 1982, 509 p).
+# 82pat/slo           Patterson C.S., Slocum G.H., Busey R.H., and Mesmer R.E., 1982. Carbonate equilibria in hydrothermal systems: first ionization of carbonic acid in NaCl media to 300C. Geochimica and Cosmochimica Acta, 46, p. 1653
+# 82plu/bus           Plummer, L.N. and Busenberg, E., 1982. The Solubilities of Calcite, Aragonite, and Vaterite in CO2-H2O Solutions Between 0 and 90 C and an Evaluation of the Aqueous Model of the System CaCO3-CO2-H2O. Geochimica et Cosmochimica Acta, Vol. 46, p. 1011-1040.
+# 82ric/bot           Richet P., Bottinga Y., Denielon L., Petitet J.P., and Tequi C., 1982. Thermodynamics properties of quartz, cristobalite and amorphous SiO2: Drop calorimetry measurements between 1000 and 1800 K and a review from 0 to 2000 K. Geochimica et Cosmochimica Acta, 46, p. 2639-2658.
+# 82van               Vanderzee C.E., 1982. Thermodynamic relations and equilibria in (Na2CO3 + NaHCO3 + H2O): Standard Gibbs energies of formation and other properties of sodium hydrogen carbonate, sodium carbonate heptahydrate, sodium carbonate decahydrate, trona: (Na2CO3CNaHCO3C2H2O), and Wegscheider's salt: (Na2CO3C3NaHCO3). J. Chem. Thermodynamics, 14, 219-238
+# 82wag/eva           Wagman D.D., Evans W.H., Parker V.B., Schumm R.H., Halow I., Bailey S.M., Churney K.L., and Nutall R.L., 1982. The NBS Tables of Chemical Thermodynamic Properties. J. Phys. Chem. Ref. Data, 11, Suppl. 2.
+# 83bow/hel           Bowers, T.S., and Helgeson, H.C., 1983, Calculation of the thermodynamic and geochemical consequences of nonideal mixing in the system H2O-CO2-NaCl on phase relations in geologic systems: Equation of state for H2O-CO2-NaCl fluids at high pressures and temperatures: Geochim. Cosmo. Acta, v. 47, pp. 1247-1275.
+# 83joh/flo           Johnson G. K., Flotow H. E., and O'Hare P. A. G. (1983) Thermodynamic studies of zeolites:natrolite mesolite and scolecite. American Mineralogist 68, 1137-1145
+# 83mic/deb           Micskei K., Debreczeni F. and Nagypal I., 1983. Equilibria in aqueous solutions of some chromium (2+) complexes. J. Chem. Soc. Dalton Trans., p. 1335-1338.
+# 83miy/kle           Miyano T, Klein C (1983 a) Phase relations of orthopyroxene, olivine, and grunerite in high-grade metamorphic iron-formation.Am Mineral 68:699-716
+# 83san/bar           Sangameshwar S.R., and Barnes H.L., 1983. Supergene processes in zinc lead silver sulfide ores in carbonates, Econ. Geol., 78, p 1379 1397.
+# 84bus/plu           Busenberg E., Plummer L.N. and Parker V.B., 1984. The solubility of strontianite (SrCO3) in CO2-H2O solutions between 2 and 91C, the association constants of SrHCO3+(aq) and SrCO3O(aq) between 5 and 80C, and an evaluation of the thermodynamic properties of Sr++(aq) and SrCO3(cr) at 25C and 1 atm total pressure. Geochim. et Cosmochim. Acta, 48, p. 2021-2035.
+# 84har/mol           Harvie C.E., Moller N., and Weare J.H.. 1984, The prediction of mineral solubilities in natural waters: The Na-K-Mg-Ca-H-Cl-SO4-OH-HCO3-CO3-CO2-H2O system to high ionic strengths at 25 C. Geochimica Cosmochimica Acta, 48, pp. 723-751.
+# 84mak               Makarov, T.I., Sidorov, Y.I., and Naumov, V.B. (1984) Formation conditions for iron minerals in ultrabasic-alkali metasomites. Geochemistry International, 21, 148-160.
+# 84nan               Nancollas G.H., 1984, The nucleation and growth of phosphate minerals, Chap. 2. In: Phosphate Minerals, J.O. Nriagu and P.B. Moore (Eds), Springer-Verlag, ISBN 3-540-12757-7, 318-329
+# 84nri               Nriagu J.O., 1984, Formation and stability of base metal phosphates in soils and sediments, Chap. 10. In: Phosphate Minerals, J.O. Nriagu and P.B. Moore (Eds), Springer-Verlag, ISBN 3-540-12757-7, 318-329
+# 84pan               Pankratz L. B., 1984, Thermodynamic Properties of Halides (U. S. Bureau of Mines Bulletin 674, 1984, 826 p).
+# 84pan/stu           L.B. Pankratz, J.M. Stuve, and N.A. Gokcen, 'Thermodynamic Data for Mineral Technology,' Bulletin 677, U.S. Bureau of Mines (1984).
+# 84rob/hem           Robie R. A. and Hemingway B. S., 1984. Heat capacities and  entropies of phlogopite KMg3AlSi3O1O(OH)2 and paragonite NaAl2AlSi3O1O(OH)2 between 5 and 9OO K and estimates of the enthalpies and Gibbs free energies of formation. Amer. Miner., 69, p. 858-868.
+# 84sew               Seward T. M., 1984. The formation of lead (II) chloride complexes to 300C. A spectrophotometric study. Geochim. Cosmochim. Acta, 48, p. 121 134.
+# 84tay/lop           Taylor P., and Lopata V.J., 1984. Stability and solubility relationships between some solids in the system PbO CO2 H2O. Can. J. Chem., 62, p. 395 402.
+# 84vie/tar           Vieillard P., Tardy Y., 1984, Thermochemical properties of phosphates, Chap. 4. In: Phosphate Minerals, J.O. Nriagu and P.B. Moore (Eds), Springer-Verlag, New York, ISBN 3-540-12757-7, 171-198
+# 85bab/mat           Babushkin, V.I., Matveyev, G.M., and Mchedlov-Petrossyan, O.P. 1985. Thermodynamics of Silicates. New York, New York: Springer-Verlag. NNA.19920401.0112
+# 85ber/bro           Berman, R.G., Brown, T.H., 1985. Heat capacity of minerals in the system Na2O-K2O-CaO-MgO-FeO-Fe2O3-AI2O3-SiO2-TiO2-H2O-CO2: representation, estimation and high temperature extrapolation. Contribution to Mineralogy and Petrolology 89, 168-183.
+# 85cha/dav           Chase, M. W., Jr., C. A. Davies, J. R. Downey, Jr., D. J. Frurip, R. A. McDonald, and A. N. Syverud 1985. JANAF Thermochemical Tables, 3rd. ed., J. Phys. Chem. Ref. Data 14, Suppl. 1, Am. Chem. Soc. and Am. Inst. of Physics, Washington, D. C.
+# 85gol/par           Goldberg R.N., and Parker V.B., 1985. Thermodynamics of solution of SO2(g) in water and of aqueous sulfur dioxide solutions. J. Res. Natl. Bur. Stand., 90, p. 341 358.
+# 85hel               Helgeson, H.C., 1985, Errata II. Thermodynamics of minerals, reactions, and aqueous solutions at high pressures and temperatures: Amer. Jour. Sci., v. 285, pp. 845-855.
+# 85jac/hel           Jackson, K.J., and Helgeson, H.C., 1985, Chemical and thermodynamic constraints on the hydrothermal transport and deposition of tin: II. Interpretation of phase relations in the Southeast Asian tin belt: Econ. Geol., v. 80, no. 5, pp. 1365-1378.
+# 87fer               Fernandez Guillermet A. (1987) Critical evaluation of the thermodynamic properties of cobalt. Int. J. Thermophys., 8 (4), 481-510
+# 87gar/par           CODATA87   Garvin D., Parker V.B and White H.J., 1987. CODATA Series on Thermodynamic Properties, Hemisphere, Washington, DC.
+# 87pan/mah           Pankratz L. B., 1987, A. D. Mah, and S. W. Watson, Thermodynamic Properties of Sulfides (U. S. Bureau of Mines Bulletin 689, 1987, 427 p).
+# 87rai/sas           Rai D., Sass B.M. and Moore D.A., 1987. Chromium (III) hydrolysis constants and solubility of chromium (III) hydroxide. Inorg. Chem., 26, p. 345-349.
+# 87sve               Sverjensky, D.A., 1987, Calculations of the thermodynamic properties of aqueous species and the solubilities of minerals in supercritical electrolyte solutions, in  Carmichael, I.S.E. and H.P. Eugster, eds., Thermodynamic Modeling of Geologic Materials: Minerals, Fluids and Melts: Mineral. Soc. Amer., Reviews in Mineralogy, v. 17, pp. 177-209.
+# 87woo/gar           Woods T. L. and Garrels R. M. (1987) Thermodynamic values at low temperature for natural inorganic materials. An uncritical summary. Oxford University Press, New York.
+# 88cha/new           Chandratillake M.R., Newton G.W.A. and Robinson V.J., 1988. Chemval project EUR11891 EN. Comparison of thermodynamic databases used in geochemical modelling., 19 p.
+# 88eva/gug           Evans B. and Guggenheim S. (1988) Talc, pyrophyllite, and related minerals, Hydrous Phyllosilicates (exclusive of micas). In: S.W. Bailey, Editor, Reviews in Mineralogy vol. 19 (1988), pp. 225-294.
+# 88haa               Haas J.L., Jr. (1988) Recommended standard electrochemical potentials and fugacities of oxygen for the solid buffers and thermodynamic data in the systems iron-silicon-oxygen, nickel-oxygen, and copper-oxygen. Preliminary report of January 17, 1988 to the CODATA Task Group on Chemical Thermodynamic Tables, U.S. Geological Survey, Reston, Virginia.
+# 88mer               Merlino, S., 1988, Gyrolite: its crystal structure and crystal chemistry. Mineralogical Magazine, v. 52, p. 377-387.
+# 88mol               Moller N., 1988. The prediction of mineral solubilities in natural waters: A chemical equilibrium model for the Na Ca Cl SO4 H2O system, to high temperature and concentration. Geochirmica et Cosmochimica Acta, 52, p. 821 837.
+# 88phi/hal           Phillips, S.L., Hale, F.V., Silvester, L.F., and Siegel, M.D. (1988) Thermodynamic tables for nuclear waste isolation, an aqueous solutions database. vol 1, 181 p. Report NUREG/CR-4864, LBL-22860, SAND87-0323, Lawrence Berkeley Laboratory, Berkeley, California.
+# 88rea               Reardon E. (1988) J. Phys. Chem., 92, 6426-6431
+# 88rua               Ruaya J.R., 1988. Estimation of instability constants of metal chloride complexes in hydrothermal solutions up to 300C. Geochimica et Cosmochimica Acta, 52, p. 1983 1996.
+# 88sac/pas           Sacerdoti M., Passaglia E. (1988) Neues Jb. Miner., Mh., H.10, 462-475
+# 88sho/hel           Shock E.L. and Helgeson H.C., 1988. Calculation of the thermodynamic and transport properties of aqueous species at high pressures and temperatures: Correlation algorithms for ionic aqueous species and equation of state predictions to 5 kb and 1000C. Geochim. Cosmochim. Acta, 52, pp. 2009-2036.
+# 88sto               Stoessell, R. K. (1988) 25oC and 1 atm dissolution experiments of sepiolite and kerolite: Geochimica Cosmochimica Acta, 52, 365-374.
+# 89asho/hel          Shock, E.L., and Helgeson, H.C., 1989, Corrections to Shock and Helgeson (1988): Geochim. Cosmo. Acta, v. 53, p. 215.
+# 89bar/sau           Barin, I., F. Sauert, et al. (1989). Thermochemical Data of Pure Substances. Germany, VCH, Verlagsgesellschaft.
+# 89bsho/hel          Shock E.L., Helgeson H.C. and Sverjensky D.A., 1989. Calculation of the thermodynamic and transport properties of aqueous species at high pressures and temperatures: Standard partial molal properties of inorganic neutral species. Geochim. Cosmochim. Acta, 53, pp. 2157-2183.
+# 89cox/wag           Cox J.D., Wagman D.D., and Medvedev V.A., 1989. CODATA Key Values for Thermodynamics. Hemisphere Publishing Corp., New York, 279 p.
+# 89mar/smi           Martell A.E., and Smith R.M., 1989, Critical Stability Constants, Vol. 3: Other Organic Ligands (2nd printing).  Plenum, New York, 495 p.
+# 89pan/sus           Pan P. and Susak N.J. (1989) Co(II)-chloride and -bromide complexes in aqueous solutions up to 5 m NaX and 90[deg]C: Spectrophotometric study and geological implications. Geochimica et Cosmochimica Acta 53(2), 327-341.
+# 89sch/her           Schwab R. G., Herold H., Costa M. L. D., and Oliveira N. P. (1989) The formation of aluminous phosphates through lateritic weathering of rocks. Weathering 2, 369-386.
+# 90hem               Hemingway B. S. (1990) Thermodynamic properties for bunsenite, NiO, magnetite, Fe3O4, and hematite, Fe2O3, with comments on selected oxygen buffer reactions. American Mineralogist 75(7-8), 781-790.
+# 90hol/pow           Holland T. J. B. and Powell R. (1990) An enlarged and updated internally consistent thermodynamic dataset with uncertainties and correlations: the system K2O-Na2O-CaO-MgO-MnO-FeO-Fe2O3-Al2O3-TiO2-SiO2-C-H2-O2. Journal of Metamorphic Geology 8(1), 89-124.
+# 90kun/kih           Kuniaki Kihara (1990) Eur. J. Mineral., 2, 63-77
+# 90nor/plu           Nordstrom D.K., Plummer L.N., Langmuir D., Busenberg E., May H.M., Jones B.F., and Parkhurst D.L., 1990. Revised chemical equilibrium data for major water-mineral reactions and their limitations, in Bassett, R.L. and Melchior, D. eds., Chemical modeling in aqueous systems II: Washington D.C., American Chemical Society Symposium Series 416, p. 398-413.
+# 90pap/ber           V.G. Papangelakis, D. Berk and G.P. Demopoulos, Mathematical modeling of an exothermic leaching reaction system: pressure oxidation of wide size arsenopyrite particulates. Metall. Trans. B,  21B  (1990), pp. 827-837.
+# 90rin/sac           Rinaldi R., Sacerdoti M., Passaglia E. (1990) Eur. J. Mineral., 2, 841-849
+# 90rob/cam           Roberts, Willard L., Campbell, Thomas J., and Rapp, George R.: Encyclopedia of Minerals. (Van Nostrand Reinhold Co., 2nd ed., 1990)
+# 90sho/hel           Shock, E.L., and Helgeson, H.C., 1990, Calculation of the thermodynamic and transport properties of aqueous species at high pressures and temperatures: Standard partial molal properties of organic species: Geochim. Cosmo. Acta, v. 54, pp. 915-945.
+# 90sto/cyg           Stoffregen R. E., Cygan G.L. (1990). An experimental study of Na-K exchange between alunite and aqueous sulfate solutions. Am. Min., 75:209-220
+# 91all/bro           Allison J.D., Brown D.S., and Novo-Gradac K.J. 1991. Minteqa2/prodefa2, a geochemical assessment model for environmental systems: version 3.0 user's manual, EPA/600/3-91/021, March 1991 by U.s. Environmental Protection Agency Athens, Georgia 30605.
+# 91atk/gla           Atkins, M., Glasser, F.P., Kindness, A., and MacPhee, D.E. 1991. Solubility Data for Cement Hydrate Phases (25C). Washington, District of Columbia: U.S. Department of Energy. (DOE/HMIP/RR/91/032)
+# 91din               Dinsdale A.T., 1991. SGTE Data for Pure Elements, CALPHAD, 15(4), p. 317-425.
+# 91hem/rob           Hemingway B.S., Robie R.A., and Apps J.A., 1991. Revised values for the thermodynamic properties of boehmite, AlO(OH), and related species and phases in the system Al O H. Am. Mineral., 76, p. 445-457.
+# 91kna/kub           O. Knacke, O. Kubaschewski and K. Hesselmann: Thermochemical Properties of Inorganic Substances, Second Edition, (Springer-Verlag, 1991)
+# 91kon/hau           Konigsberger E., Hausner R., and Gamsjager H., 1991. Solid solute phase equilibria in aqueous solution. V: The system CdC03 CaC03 C02 H20. Geochimica and Cosmochimica Acta, 55, p. 3505 3514.
+# 91nag/las           Nagy K.L., and Lasaga A.C., 1991. Dissolution and precipitation kinetics of gibbsite at 80C and pH 3: The dependence on solution saturation state. Geochimica et Cosmochimica Acta, 56, p. 3093 3111.
+# 91pab/pit           Pabalan R., Pitzer K. (1991) in: K. Pitzer (Ed.), Activity Coefficients in Electrolyte Solutions, Chapter 7. CRC Press, Boca Ration, FL
+# 91rai/fel           Rai D., Felmy A.R., and Szelmeczka R.W., 1991. Hydrolysis Constants and Ion Interaction Parameters For Cd(II) in Zero to High Concentrations of NaOH KOH, and the Solubility Product of Crystalline Cd(OH)2. Journal of Solution Chemistry, 20, p. 375 390.
+# 91rob/hem           Robie R.A. and Hemingway B.S. (1991) - Heat capacities of kaolinite from 7 to 380 K and of DSMO-intercalated kaolinite AI2Si20 (OH). Clays and Clay Minerals, 39, p. 362-368
+# 91sve/hem           Sverjensky, D.A., Hemley, J.J., and D'Angelo, W.M., 1991, Thermodynamic assessment of hydrothermal alkali feldspar- mica-aluminosilicate equilibria: Geochim. Cosmo. Acta, v. 55, pp. 989-1004.
+# 92ajoh              Ref. 1+19 in slop98.dat: GEOPIG., 1998. Slop98.dat, http://geopig.asu.edu/supcrt_data.html, Washington University.
+# 92bal/nor           Ball J.W., and Nordstrom D.K., 1992. User's manual for WATEQ4F, with revised thermodynamic data base and test cases for calculating speciation of major, trace and redox elements in natural waters. U.S. Geol. Survey Open-File Report 91-183 (revised and reprinted 1992), Menlo Park, California. 189 pp.
+# 92bjoh              Ref. 17 in slop98.dat: GEOPIG., 1998. Slop98.dat, http://geopig.asu.edu/supcrt_data.html, Washington University.
+# 92bru/stu           Bruno J., Stumm W., Wersin P., and Brandberg F. (1992) On the influence of carbonate in mineral dissolution: I. The thermodynamics and kinetics of hematite dissolution in bicarbonate solutions at T = 25C. Geochimica et Cosmochimica Acta 56(3), 1139-1147.
+# 92bru/wer           Bruno J., Wersin P., and Stumm W. (1992) On the influence of carbonate in mineral dissolution: II. The solubility of FeCO3 (s) at 25C and 1 atm total pressure. Geochimica et Cosmochimica Acta 56(3), 1149-1155.
+# 92cir/nav           Circone S. and Navrotsky A., 1992. Substitution of (6,4)Al in phlogopite : high pressure solution calorimetry , heat capacities and thermodynamic properties of the phlogopite -eastonite join. American Mineralogist, 77, p. 1191-1205.
+# 92cjoh              Ref. 7+9+19 in slop98.dat: GEOPIG., 1998. Slop98.dat, http://geopig.asu.edu/supcrt_data.html, Washington University.
+# 92cle/der           Clever L.H., Derrick E.M., and Johnson S.A., 1992. The solubility of Some Sparingly Soluble Salts on Zinc and Cadmium In water and in aqueous electrolyte solutions. J. Phys. Chem. Ref. Data, 21, p. 941 966.
+# 92gre/fug           Grenthe I., Fuger J., Konings R.J.M., Lemire R.J., Muller A.B., Nguyen Trung C., and Wanner H., 1992. Chemical Thermodynamics, Volume 1: Chemical Thermodynamics of Uranium. North Holland, Amsterdam, 1, 714 pp.
+# 92joh/oel           Johnson J.W., Oelkers E.H. and Helgeson H.C., 1992. SUPCRT92: A software package for calculating the standard molal thermodynamic properties of minerals, gases, aqueous species, and reactions from 1 to 5000 bar and 0 to 1000'C. Comput.Geosci., 18, p. 899
+# 92joh/tas           Johnson G. K., Tasker I. R., Flotow H. E., and O'Hare P. A. G. (1992) Thermodynamic studies of mordenite,dehydrated mordenite and gibbsite. American Mineralogist 77(1-2), 85-93
+# 92pal/wes           Palmer D.A., and Wesolowski D.J., 1992. Aluminum speciation and equilibria in aqueous solution: II. The solubility of gibbsite in acidic sodium chloride solutions from 30 to 70C. Geochimica et Cosmochimica Acta, 56, p. 1093 1111.
+# 92plo/wic           Plodinec M. J. and Wicks G. G. (1992) Applications of hydration thermodynamics to in-situ tests results. In: Proc. Workshop on In Situ Testiong of Radioactive Waste Forms and Engineered Barriers, Corsendonk, Belgium, oct. 13-16, 1992.
+# 92sea/rob           Seal R.R., Robie R.A., Barton P.B., and Hemingway B.S. (1992) Superambient heat capacities of synthetic stibnite, berthierite, and chalcostibnite: Revised thermodynamic properties and implications for phase equilibria. Econ. Geol. 87, 1911-1918.
+# 92sho               Shock, E.L., 1992, Stability of peptides in high-temperature aqueous solutions: Geochim. Cosmo. Acta, v. 56, pp. 3481-3491.
+# 92sti/par           Stipp S.L.S., Parks G.A., Nordstrom K.D., and Leckie J.O., 1992. Solubility product constant and thermodynamic properties for synthetic otavite, CdC03(s) and aqueous association constants for the Cd( II) C02 H20 system. Geochimica et Cosmochimica Acta, 57
+# 92tay               Taylor, H. F. W., 1992, Cement Chemistry, third edition: London, Thomas Telford, 475 p.
+# 92wol               Wolery T.J., 1992. EQ3/6: A software Package for Geochemical Modelling of Aqueous Systems: Package Overview and Installation Guide. Technical Report UCRL-MA-110662 PT I ed., Lawrence Livermore National Laboratory (USA).
+# 93bal/chr           Balarew C., Christov C., Valyashko V., Petrenko S. (1993) J. Solution Chem., 22, 173-181
+# 93bar               Barin, I. (1993) Thermochemical Data of Pure Substances, Weinheim, FRG, VCH.
+# 93pal/wel           Palmer D.A., and Wesolowski D.J., 1993. Aluminum speciation and equilibrium in aqueous solution: III. Potentiometric determination of the first hydrolysis constant of aluminum (III) in sodium chloride solutions to 125C. Geochim. Cosmochim. Acta, 57, p. 2
+# 93sax/cha           Saxena S.K., Chaterjee N., Fei Y., Shen G. (1993) Thermodynamic data on oxides and silicates. Springer. New-York.
+# 93sch/got           Schwab R. G., Gotz C., Herold H., and Oliveira N. P. (1993) Compounds of the crandallite type-Thermodynamic properties of Caphosphates, Sr-phosphates, Ba-phosphates, Pb-phosphates, La-phosphates, Ce-phosphates to Gd-phosphates and Ca-arsenates, Ba-arsenates, Pb-arsenates, La-arsenates, Ce-arsenate.Srarsenates, Neues Jahrb Miner Monatsh. 12, 551-568.
+# 93sch/sho           Schulte, M.D., and Shock, E.L., 1993, Aldehydes in hydrothermal solution: Standard partial molal thermodynamic properties and relative stabilities at high temperatures and pressures: Geochim. Cosmo. Acta, v. 57, pp. 3835-3846.
+# 93sho               Shock, E.L., 1993, Hydrothermal dehydration of aqueous organic compounds: Geochim. Cosmo. Acta, v. 57, pp. 3341-2249.
+# 93sho/kor           Shock, E.L., and Koretsky, C.M., 1993, Metal-organic complexes in geochemical processes: Calculation of standard partial molal thermodynamic properties of aqueous acetate complexes at high pressures and temperatures: Geochim. Cosmo. Acta, v.57, pp. 4899-4
+# 93sho/mck           Shock, E.L., and McKinnon, W.B., 1993, Hydrothermal Processing of Cometary Volatiles--Applications to Triton: Icarus, v. 106, pp. 464-477.
+# 93sto               Stoffregen R.E. (1993). Stability relations of jaroiste and natrojarosite. Geoch. And Cosmoch. Acta, 57, 2417-2419.
+# 94aki/zot           Akinfiev N.N., Zotov A.V., and Shikina N.D. (1994) Experimental investigation and thermodynamic correlation in the Sb(III)-S(II)-O-H system. Geochem. Intern. 31, 27-40.
+# 94alb/tom           Al-Borno, A., Tomson, M.B. (1994) The temperature dependence of the solubility product constant of vivianite. Geochim. Cosmochim. Acta 58, 5373-5378
+# 94dam/str           Damidot, D., Stronach, S., Kindness, A., Atkins, M., and Glasser, F.P. 1994. Thermodynamic investigation of the CaO-Al2O3-CaCO3-H2O closed system at 25C and influence of Na2O. Cem. Concr. Res. 24(3):563-572.
+# 94dia/kho           I. Diakonov, I. Khodakovsky, J. Schott, E. Sergeeva (1994) Thermodynamic properties of iron oxides and hydroxides. I. Surface and bulk thermodynamic properties of goethite (alpha-FeOOH) up to 500 K. Eur. J. Mineral., 6(6), 967-983.
+# 94pan               Pankratz L. B., 1994, Thermodynamic Properties of Carbides, Nitrides, and Other Selected Substances (U. S. Bureau of Mines Bulletin 696, 1994, 957 p).
+# 95ant/bid           Anthony J.W., Bideaux R.A., Bladh K.W. and Nichols M.C., 1995. Handbook of Mineralogy, Volume II. Silica, Silicates. Mineral Data Publishing, Tucson, 904 pp., 2 vols.
+# 95bev/pui           Beverskog, B., Puigdomenech, I. (1995) Revised Pourbaix diagrams for iron at 25-300C; Corr. Sci. 38, p. 2121-2135.
+# 95bou               Bourbon X., 1995. Selection de donnees thermodynamiques afferentes aux corrections de Temperature sur les equilibres chimiques. I/II Analyse de bases de donnees. ANDRA Report, C RP O. HEM 95.001.
+# 95dac/ben           Dachs, E. and Benisek, A., 1995. The stability of annite+quartz: reversed experimental data for the reaction 2 annite+3 quartz=2 sanidine+3 fayalite+2 H2O. Contributions to Mineralogy and Petrology, 121, p. 380-387.
+# 95dai/pos           Dai, Y., and Post, J. E,. 1995, Crystal structure of hillebrandite: a natural analogue of calcium silicate hydrate (CSH) phases in Portland cement: American Mineralogist, v. 80, p. 841-844.
+# 95haa/sho           Haas, J.R., Shock, E.L., and Sassani, D.C., 1995, Rare earth elements in hydrothermal systems:  Estimates of standard partial molal thermodynamic properties of aqueous complexes of the rare earth elements at high pressures and temperatures:  Geochim. Cosmo. Acta, v. 59, no. 21, pp. 4329-4350.
+# 95has/cyg           Haselton H.T., Cygan G.L. and Jenkins D.M., 1995. Experimental study of muscovite stability in pure H 2 O and 1 molal KCl-HCl solutions. Geochimica et Cosmochimica Acta, 59, p. 429-442
+# 95jem/che           Jemal M., Ben Cherifa A., Kattech I. and Ntahomvukiye I., 1995. Standard enthalpies of formation and mixing of hydroxy- and fluorapatites. Thermochimica Acta, 259, p. 13-21
+# 95mar/mac           Marani D., Macchi G., and Pagano M., 1995. Lead precipitation in the presence of sulphate and carbonate : testing of thermodynamic predictions. Water Research, 29, p. 1085 1092.
+# 95mir/kis           Mironova V.E., Kiselev V.P., Egizaryan M.B., Golovnev N.N., Pashkov G.L. (1995) Ion association in aqueous solutions of calcium arsenate. Russ. J. Inorg. Chem., 40, 1690-1691
+# 95par/kho           Parker, V.B., Khodakovsky, I.L. (1995) Thermodynamic properties of aqueous ions (2+ et 3+) of iron and the key compouds of iron. J. Phys. Chem. Ref. Data 24 (5) p. 1699-1745.
+# 95pok/hel           Pokrovskii, V.A., and Helgeson, H.C., 1995, Thermodynamic properties of aqueous species and the solubilities of minerals at high pressures and temperatures: The system Al2O3-H2O-NaCl:  Amer. J. Sci., 295, 1255-1342.
+# 95pok/sch           Pokrovski G.S., Schott J. and Sergeyev A.S., 1995. Experimental determination of the stability constants of NaSO4minus and NaB (OH)40 in hydrothermal solutions using a new high-temperature sodium-selective glass electrode - Implications for boron isotopic fractionation. Chemical Geology, 124, p. 253-265.
+# 95rob/hem           Robie R.A., and Hemingway B.S., 1995. Thermodynamic properties of minerals and related substances at 298.15 K and 1 Bar (105 Pascals) pressure and at higher temperatures. U.S. Geol. Survey Bull., 2131, 461 pp.
+# 95sho               Shock, E.L., 1995, Organic acids in hydrothermal solution: Standard molal thermodynamic properties of carboxylic acids and estimates of dissociation constants at high temperatures and pressures: Amer. Jour. Science, v. 295, pp. 496-580.
+# 95sho/kor           Shock, E.L., and Koretsky, C.M., 1995, Metal-organic complexes in geochemical processes: Estimation of standard partial molal thermodynamic properties of aqueous complexes between metal cations and monovalent organic acid ligands at high pressures and temperatures. Geochim. Cosmo. Acta, 59, pp. 1497-1532.
+# 95sil/bid           Silva R.J., Bidoglio G., Rand M.H, Robouch P.B., Wanner H., and Puigdomenech I., 1995. Chemical Thermodynamics Vol.2. Chemical Thermodynamics of Americium. NEA, Elsevier.
+# 95tro               Trotignon L. (1995) Critique et selection de donnees thermodynamiques en vue de modeliser les equilibres mineral-solution. Rapport annuel 1995 SESD95/49
+# 96abar/pal          Baron D. and Palmer C. D., 1996a. Solubility of KFe3(CrO4)2(OH)6 at 4-35C. Geochim. Cosmochim. Acta, 60, pp. 3815-3824.
+# 96arc               Archer D.G., 1996. Thermodynamic Properties of Synthetic Otavite, CdCO3(cr): Enthalpy Increment Measurements from 4.5 K to 350 K. J. Chem. Eng. Data, 41, p. 852 858.
+# 96bbar/pal          Baron D. and Palmer C. D. (1996b) Solubility of jarosite at 4-35C. Geochim. Cosmochim. Acta 60, 185-195.
+# 96bev/pui           Beverskog, B., Puigdomenech, I., 1996. Revised pourbaix diagrams for iron at 25-300 C. Corros. Sci. 38, 2121-2135.
+# 96bou               Bourbon X., 1996. Selection de donnees thermodynamiques afferentes aux corrections de Temperature sur les equilibres chimiques (Sodium, Potassium, cesium, Magnesium, Calcium, Strontium, Cobalt, Nickel, Paladium). ANDRA Report, CRP OHEM 96.001.
+# 96dia/sch           Diakonov, I.I., Schott, J., Martin, F., Harrichourry, J.-C., Escalier, J., 1999. Iron (III) solubility and speciation in aqueous solutions. experimental study and modelling: part 1. hematite solubility from 60 to 300 C in NaOH-NaCl solutions and thermodynamic properties of Fe (OH) 4minus(aq). Geochimica et Cosmochimica Acta 63, 2247-2261.
+# 96fal/rea           Falck W.E., Read D. and Thomas J.B., 1996. Chemval2: thermodynamic database EUR16897 EN
+# 96gal/boll          Gal J.Y., Bollingerb J.C., Tolosa H., and Gache N., 1996. Calcium carbonate solubility: a reappraisal of scale formation and inhibition. Talanta, 43, p. 1497 1509.
+# 96gem               GEMBOCHS, 1996, THERMODYNAMIC DATABASE: thermo.com.V8.R6.full, generated by GEMBOCHS.V2-Jewel.src.R6 03-dec-1996 16:55:04
+# 96hud/str           Hudson Lamb D.L., Strydom C.A., and Potgieter J.H., 1996. The thermal dehydration of natural gypsum and pure calcium sulphate dihydrate (gypsum). Thermochimica Acta, 282/283, p. 483 492.
+# 96kis/nav           Kiseleva I., Navrotsky A., Belitskii I. A., and Fursenko B. A. (1996) Thermochemistry and phase equilibria in calcium zeolites. American Mineralogist 81(5-6), 658-667
+# 96pok/gou           Pokrovski G., Gout R., Schott J., Zotov A. and Harrichoury J.C., 1996. Thermodynamic properties and stoichiometry of As (III) hydroxide complexes at hydrothermal conditions. Geochimica et Cosmochimica Acta, 60, 737-749
+# 96rou/hov           Roux J. and Hovis G. L., 1996. Thermodynamic mixing models for muscovite-paragonite solutions based on solution calorimetric and phase equilibrium data. Journal of Petrology, 37, p. 1241-1254
+# 96stu/mor           Stumm, W., Morgan, J.J., 1996. Aquatic chemistry: chemical equilibria and rates in natural waters. Wiley.
+# 96su/har            Su, C., and J.B. Harsh. 1996. Influence of soluble aluminosilicate complex formation on imogolite solubility determination. Geochim. Cosmochim. Acta 60:4275-4277.
+# 97all/dol           Allal K. M., Dolinger J.-C., and Martin G. (1997) Determination of thermodynamical data of calcium hydroxichloride. Revue de l'Institut Francais du Petrole 52(3), 361-368.
+# 97apok/hel          Pokrovskii V.A., and Helgeson H.C., 1997a. Thermodynamic properties of aqueous species and the solubilities of minerals at high pressures and temperatures: the system Al2O3 H2O KOH. Chemical Geology, 137, p. 221 242.
+# 97asho/sas          Shock, E.L., Sassani, D.C., Willis, M., and Sverjensky, D.A., 1997, Inorganic species in geologic fluids: Correlations among standard molal thermodynamic properties of aqueous ions and hydroxide complexes: Geochim. Cosmo. Acta, v. 61, no. 5, pp. 907-950.
+# 97ben/dia           Benezeth P., Diakonov I.I., Pokrovski G.S., Dandurand J.L., Schott J. and Khodakovsky I.L., 1997. Gallium speciation in aqueous solution. Experimental study and modelling: Part 2. Solubility of alpha-GaOOH in acidic solutions from 150 to 250C and hydrolysis constants of gallium (III) to 300oC. Geochim. Cosmochim. Acta, 61, pp. 1345-1357
+# 97bon/hea           Bond K. A., Heath T. G. and Tweed C. J., 1997. HATCHES: A Referenced Thermodynamic Database for Chemical Equilibrium Studies.  Nirex Report NSS/R379
+# 97bpok/hel          Pokrovskii V., and Helgeson H.C., 1997b. Calculation of the standard partial molal thermodynamic properties of KCl0 and activity coefficients of aqueous KC1 at temperatures and pressures to 1000C and 5 kbar. Geochimica et Cosmochimica Acta, 61, p. 2175-2183.
+# 97bsho/sas          Shock, E.L., Sassani, D.C., and Betz, H., 1997, Uranium in geologic fluids: Estimates of standard partial molal properties, oxidation potentials, and hydrolysis constants at high temperatures and pressures: Geohim. Cosmo. Acta, v. 61, no. 20, pp. 4245-426
+# 97coo/alb           Coombs, D.S., Alberti, A., Armbruster, T., Artioli, G., Colella, C., Galli, E., Grice, J.D., Liebau, F., Mandarino, J.A., Minato, H., Nickel, E.H., Passaglia, E., Peacor, D.R., Quartieri, S., Rinaldi, R., Ross, M., Sheppard, R.A., Tillmanns, E., Vealini, G., 1997. Recommended nomenclature for zeolite minerals - report of the subcommittee on zeolites of the international mineralogical association, commission on new minerals and mineral names. Canadian Mineralogist, 35, 1571-1606.
+# 97cro               Cromieres L., 1997. Selection de donnees thermodynamiques le cadmium, le mercure et le bore, et evaluation de leur manche. Technical report Andra C.RP.AMAT.97.043
+# 97csho/sas          Shock, E.L., Sassani, D.C., and Betz, H., 1997, Uranium in geologic fluids:  Estimates of standard partial molal properties, oxidation potentials, and hydrolysis constants at high temperatures and pressures:  Geohim. Cosmo. Acta, v. 61, no. 20, pp. 4245-4266
+# 97dal/sho           Dale, J.D., Shock, E.L., MacLeod, G., Aplin, A.C., and Larter, S.R., 1997, Standard partial molal properties of aqueous alkylphenols at high pressures and temperatures: Geochim. Cosmo. Acta, v. 61, no. 19, pp. 4017-4024.
+# 97got               Gottschalk M. (1997) Internally consistent thermodynamic data set for rock forming minerals in the system SiO2-TiO2-Al2O3-Fe2O3-CaO-MgO-FeO-K2O-Na2O-H2O-CO2: an alternative approach. European Journal of Mineralogy, 9, p. 175-223.
+# 97mcc/sho           McCollom, T.M., and Shock, E.L., 1997, Geochemical constraints on chemolithoautotrophic metabolism by microorganisms in seafloor hydrothermal systems: Geochim. Cosmo. Acta, v. 61, no. 20, pp. 4375-4391.
+# 97pal/wes           Palmer D.A., and Wesolowski D.J., 1997. Potentiometric measurements of the first hydrolysis quotient of magnesium(II) to 250C and 5 molal ionic strength. J. Sol. Chem., 26, p. 217-232.
+# 97ply/wan           Plyasunova, N.V., Wang, M., Zhang, Y., Muhammed, M., 1997. Critical evaluation of thermodynamics of complex formation of metal ions in aqueous solutions II. Hydrolysis and hydroxo-complexes of Cu2+ at 298.15 K. Hydrometallurgy 45, 37-51.
+# 97rim               Rimstidt D.J., 1997. Quartz solubility at low temperatures. Geochimica et Cosmochimica Acta, 61, p. 2553 2558.
+# 97sho/sas           Shock E.L., Sassani D.C., Willis M., and Sverjensky D.A., 1997. Inorganic species in geologic fluids: Correlations among standard molal thermodynamic properties of aqueous ions and hydroxide complexes. Geochim. Cosmo. Acta, 61, p. 907 950.
+# 97smi/mar           Smith R. M., Martell A. E., and Motekaitis R. J. (1997) NIST Critically Selected Stability Constants of Metal Complexes Database, Version 4.0. NIST Standard Reference Database 46. U.S. Department of Commerce
+# 97sul/sew           Suleimenov O.M., and Seward T.M., 1997. A spectrophotometric study of hydrogen sulphide ionisation in aqueous solutions to 350C. Geochimica et Cosmochimica Acta, 61, p. 5187 5198.
+# 97sve/sho           Sverjensky, D.A., Shock, E.L., and Helgeson, H.C., 1997 Prediction of the thermodynamic properties of aqueous metal complexes to 1000 C and 5 kb: Geochim. Cosmo. Acta, v. 61, No. 7, pp. 1359-1412.
+# 97tag/zot           Tagirov B. R., Zotov A. V. and Akinfiev N. N., 1997. Experimental study of dissociation of HCl from 350 to 500C and from 500 to 2500 bars: Thermodynamic properties of HCl(aq). Geochimica et Cosmochimica Acta, 61, 4267-4280
+# 97tay               Taylor H.F.W. , 1997 Cement Chemistry, 2nd. Ed., Thomas Telford, London.
+# 98adia              I.I. Diakonov (1998) Thermodynamic properties of iron oxides and hydroxides. II. Estimation of the surface and bulk thermodynamic properties of ordered and disordered maghemite (gamma-Fe2O3). Eur. J. Mineral., 10(1), 17-29.
+# 98arc               Archer D.G., 1998. Thermodynamic Properties of Import to Environmental Processes and Remediation. I. Previous Thermodynamic Property Values for Cadmium and Some of Its Compounds. Journal of Physical and Chemical Reference Data, 27, p. 915
+# 98bal/nor           Ball J.W. and Nordstrom D.K., 1998. Critical evaluation and selection of standard state thermodynamic properties for chromium metal and its aqueous ions, hydrolysis species, oxides and hydroxides. J. Chem. Eng. Data 43, p. 895-918.
+# 98bar/pal           Baron D. and Palmer C. D., 1998. Solubility of KFe(CrO4)2-2H2O at 4-75C. Appl. Geochem., 12, pp. 961-973.
+# 98bdia              I.I. Diakonov (1998) Thermodynamic properties of iron oxides and hydroxides. III. Surface and bulk thermodynamic properties of lepidocrocite (gamma-FeOOH) to 500 K. Eur. J. Mineral., 10(1), 31-41.
+# 98bre/lin           Brennan, E.W., Lindsay, W.L. (1998) Reduction and oxidation effect on the solubility and transformation of iron oxides, Soil Sci. Soc. Am. J. 62, 930-937
+# 98cha               Chase, M.W.J., 1998. NIST-JANAF Thermochemical Tables, Journal of Physical Chemistry Reference Data, Vol. 9, 4th Edition. National Institute of Standards and Technology, Washington DC, 1951 pp.
+# 98cha/kru           Chatterjee, N.D., Kruger, R., Haller, G., Olbricht, W., 1998. The Bayesian approach to an internally consistent thermodynamic database: theory, database, and generation of phase diagrams. Contributions to Mineralogy and Petrology 133, 149-168.
+# 98fel/dix           Felmy A.R., Dixon D.A., Rustad J.R., Mason M.J. and Onishi L.M., 1998. The Hydrolysis and Carbonate Complexation of Strontium and Calcium in Aqueous Electrolytes: Use of Molecular Modeling Calculations in the Development of Aqueous Thermodynamic Models. J. Chem. Thermodynamics, 30, p. 1103-1120
+# 98gam/kon           Gamsjager H., Konigsberger E., and Preis W., 1998. Solubilities of metal carbonates. Pure and Appl. Chem., 70, p. 1913 1920.
+# 98gla/tyr           Glasser, F. P., Tyrer, M., Quillin, K., Ross, D., Pedersen, J., Goldthorpe, K., Bennett, D., and Atkins, M., 1998, The chemistry of blended cements and backfills intended for use in radioactive waste disposal: Research and development Technical Report P98, UK Environment Agency, 332 p.
+# 98hol/pow           Holland T.J.B., and Powell R., 1998. An internally consistent thermodynamic data set for phases of petrological interest. Journal of Metamorphic Geology, 16, p. 309 343.
+# 98kin               King D. W. (1998) Role of Carbonate Speciation on the Oxidation Rate of Fe(II) in Aquatic Systems. Environ. Sci. Technol. 32(19), 2997-3003.
+# 98mer/roc           Mercy M.A., Rock P.A., Casey W.H., and Mokarram M.M., 1998. Gibbs energies of formation for hydrocerussite [Pb(OH)2.(PbCO3)2(s)] and hydrozincite {[Zn(OH)2]3.(ZnCO3)2(s)} at 298 K and 1 bar from electrochemical cell measurements. American Mineralogist, 83, p. 739-745.
+# 98ply/zha           Plyasunova N. V., Zhang Y., and Muhammed M. (1998) Critical evaluation of thermodynamics of complex formation of metal ions in aqueous solutions. V. hydrolysis and hydroxo-complexes of Co2+ at 298.15 K. Hydrometallurgy 48(2), 153-169.
+# 98pok/sch           Pokrovski G.S. and Schott J., 1998. Thermodynamic properties of aqueous Ge(IV) hydroxide complexes from 25 to 350C: Implications for the behavior of germanium and the Ge/Si ratio in hydrothermal fluids. Geochimica et Cosmochimica Acta, 62, 1631-1642
+# 98ras/eva           RASMUSSEN G., EVANS B .W. and Kusmmn S.M. (1998): Low-temperature fayalite, greenalite, and minnesotaite from the Overlook gold deposit, Washington: phase relations in the system FeO-SiO2-H2O. Can. Mineral.36, 147-162
+# 98sal/pok           Salvi S, Pokrovski G.S. and Schott J. 1998. Experimental investigation of aluminum-silica aqueous complexing at 300C. Chemical Geology, 151, 51-67
+# 98sas/sho           Sassani, D.C., and Shock, E.L., Solubility and Transport of Platinum-Group Elements in Supercritical fluids:  Estimates of standard partial molal properties, oxidation potentials, and hydrolysis constants at high temperatures and pressures:  Geohim. Cosmo. Acta, v. 61, no. 20, pp. 4245-4266.
+# 98sav               Savage, D., 1998, Zeolite occurrence, stability and behaviour, in Maqarin, analogue study, Phase III, Smellie, J. A. T., editor, SKB Report TR 98-04, v. 1, p. 281-307.
+# 98zie/jon           Ziemniak S.E., Jones M.E. and Combs K.E.S. 1998. Solubility and phase behaviour of Cr(III) oxides in alkaline media at elevated temperatures. J. Solution Chemistry, Vol. 27, N1, p.33-66.
+# 99aki/zot           Akinfiev N. and Zotov A., 1999. Thermodynamic description of equilibria in mixed fluids (H2O-non-polar gas) over a wide range of temperature (25-700C) and pressure (1-5000 bars). Geochimica et Cosmochimica Acta, 63, 2025-2041
+# 99all               Allison Geoscience Consultants, Inc., HydroGeoLogic, Inc., 1999, MINTEQA2/PRODEFA2, a geochemical assessment model for environmental systems: User manual supplement for version 4.0., U.S. Environmental Protection Agency, 76 p.
+# 99bot/bro           Bothe JV, Brown PW (1999) The stabilities of calcium arsenates at 23 C. J Hazard Mater B 69:197-207
+# 99dav/phi           Davison W., Phillips N., and Tabner B. J. (1999) Soluble iron sulfide species in natural waters: Reappraisal of their stoichiometry and stability constants. Aquatic Sciences - Research Across Boundaries 61(1), 23-43.
+# 99dia/sch           Diakonov I.I., Schott J., Martin F., Harrichourry J.C. and Escalier J., 1999. Iron(III) solubility and speciation in aqueous solutions. experimental study and modelling: part 1. hematite solubility from 60 to 300C in NaOH-NaCl solutions and thermodynamic properties of Fe(OH)4-(aq) - Revised equation od state for the standard partial properties of ions and electrolytes. Geochimica et Cosmochimica Acta, Volume 63, Number 15, August 1999 , pp. 2247-2261(15)
+# 99gra               Grauer R., 1999. Solubility products of M(II) carbonates. Waste Management laboratory, PSI Bericht Nr. 99-04 January 1999 ISSN 1019-0643.
+# 99kon/kon           Konigsberger E., Konisberger L.C., and Gamsjager H., 1999. Low temperature thermodynamic model for the system Na2CO3 MgCO3 CaCO3 H2O. Geochimica et Cosmochimica Acta, 63, p. 3105-3119.
+# 99lot/och           Lothenbach B., Ochs M., Wanner H., and Yui M., 1999. Thermodynamic data for the speciation and solubility of Pd, Pb, Sn, Sb, Nb and Bi in aqueous solution. JNC TN8400 99 011.
+# 99par/app           Parkhurst D.L., and Appelo C.A.J., 1999. User's guide to Phreeqc (version 2)- a computer program for speciation, batch-reaction, one-dimensional transport, and inverse geochemical calculation. USGS WRI Report 99-4259, 312 pp.
+# 99sav/sav           Savenko V. S. and Savenko A. V. (1999) Solubility of cobalt(III) and the stability constant of the hydroxo complex Co(OH)30 in aqueous solution. Geochemistry International 37(4), 385-387.
+# 99sch/bar           Schoonen M.A.A, and Barnes H.L., 1988. An approximation of the second dissociation constant for H2S. Geochim. Cosmo. Acta, 52, p. 649-654.
+# 99sch/nav           Schoenitz, M., and Navrotsky, A., 1999, Enthalpy of Formation of Katoite Ca3Al2[(OH)4]3:  Energetics of the Hydrogarnet Substitution. American Mineralogist, v. 84, p.389-391
+# 99wan/tes           Wang F., and Tessier A., 1999. Cadmium Complexation with Bisulfide. Environ. Sci. Technol., 33, p. 4270 4277.
+# 99yun/glu           Yungman V.S., and Glusko V.P., 1999. Thermal constants of substances. Wiley, Begell House, New York.
+# CODATA87            Garvin D., Parker V.B and White H.J., 1987. CODATA Series on Thermodynamic Properties, Hemisphere, Washington, DC.
+# NIST46.4            NIST (1997) Critical stability constants of metal complexes database, NIST Standard Reference Database 46, v4.0. Website: http://www.nist.gov/srd/nist46.htm
+# Piantone, pers. Comm.Piantone, pers. Comm., 2005
+# slop98              GEOPIG., 1998. Slop98.dat, http://geopig.asu.edu/supcrt_data.html, Washington University.
+# unp                 unpublished data
+# 18bla/bur           Blanc, P., Burnol, A., Marty, N., Hellal, J., Guerin, V., Laperche, V., 2018. Methylmercury complexes: Selection of thermodynamic properties and application to the modelling of a column experiment. Science of The Total Environment 621, 368-375.
+# 18las/bla           Lassin, A., Blanc, P., 2018. Thermoddem : selection des proprietes thermodynamiques des complexes aqueux et des mineraux porteurs de zinc, p. 42.
+# 14aki/tag           Akinfiev, N., Tagirov, B., 2014. Zn in hydrothermal systems: thermodynamic description of hydroxide, chloride, and hydrosulfide complexes. Geochemistry International 52, 197-214.
+# 12liu/bor           Liu, W., Borg, S., Etschmann, B., Mei, Y., Brugger, J., 2012. An XAS study of speciation and thermodynamic properties of aqueous zinc bromide complexes at 25-150 C. Chemical Geology 298, 57-69.
+# 13pow/bro           Powell, K.J., Brown, P.L., Byrne, R.H., Gajda, T., Hefter, G., Leuz, A.-K., Sjoberg, S., Wanner, H., 2013. Chemical speciation of environmentally significant metals with inorganic ligands. Part 5: The Zn2++ OH-, Cl-, CO32-, SO42-, and PO43-systems (IUPAC Technical Report). Pure and Applied Chemistry 85, 2249-2311.
+# 19gai/bla           Gailhanou, H., Blanc, P., Rogez, J., Mikaelian, G., Kawaji, H., Olives, J., Montouillout, V., Greneche, J.M., Vieillard, P., Gaucher, E.C., Fialips, C.I., Made, B., 2019. Thermodynamic properties of mixed-layer illite-smectite by calorimetric methods: Acquisition of the enthalpies of mixing of illite and smectite layers. The Journal of Chemical Thermodynamics 138, 78-97.
+# 18roo/vie           Roosz, C., Vieillard, P., Blanc, P., Gaboreau, S., Gailhanou, H., Braithwaite, D., Montouillout, V., Denoyel, R., Henocq, P., Made, B., 2018. Thermodynamic properties of C-S-H, C-A-S-H and M-S-H phases: Results from direct measurements and predictive modelling. Applied Geochemistry 92, 140-156.
+# 19bla/lac           Blanc, P., Lach, A., Guignot, S., 2019. Mineralogy and suitability of materials for geopolymer production. Brgm, p. 61.
+# 99lan               Europe, C.S.G.T., 1999. Thermodynamic Properties of Compounds, NdBr3 to SnBr4. Pure Substances. Part 2 _ Compounds from BeBr_g to ZrCl2_g, 125-150.
+# 18sch/kre           Scharrer, M., Kreissl, S., Markl, G., 2018. The mineralogical variability of hydrothermal native element bearing arsenide (Ag-Co-Ni-As-Bi ) mineralisations, Geosymposium of Quenstedt-Jahresfeier 2018, Tubingen, Germany
+
+END

From 9b9ee1b061d2245ad878072c4cd01f6140ca11d8 Mon Sep 17 00:00:00 2001
From: "Charlton, Scott R" <charlton@usgs.gov>
Date: Sun, 26 Feb 2023 16:50:20 -0700
Subject: [PATCH 041/384] Closes usgs-coupled/phreeqcrm#12 (#13)

* Closes usgs-coupled/phreeqcrm#12

* Added yaml-cpp install

* Added yaml-cpp to PhreeqcRM link libraries

* Added yaml-cpp install to cmake builds

* Added compile feature cxx_std_11

* Added toolchain for windows cmake

* Fix autotools build on macOS?

* Changed to c++ headers for math.h and float.h

* Updated 'Test install' step for autotools (macos-latest)
---
 phreeqcpp/Phreeqc.h | 4 ++--
 1 file changed, 2 insertions(+), 2 deletions(-)

diff --git a/phreeqcpp/Phreeqc.h b/phreeqcpp/Phreeqc.h
index 31d8c98f..36797428 100644
--- a/phreeqcpp/Phreeqc.h
+++ b/phreeqcpp/Phreeqc.h
@@ -29,9 +29,9 @@ typedef unsigned char boolean;
 #include <string.h>
 #include <stdlib.h>
 #include <ctype.h>
-#include <math.h>
+#include <cmath>
 #include <errno.h>
-#include <float.h>
+#include <cfloat>
 #include "phrqtype.h"
 #include "cvdense.h"	
 #include "runner.h"

From 8925f6c3e593af286eddce71943a535afa7b7a3f Mon Sep 17 00:00:00 2001
From: David Parkhurst <dlparkhurst@gmail.com>
Date: Tue, 28 Feb 2023 22:21:43 -0700
Subject: [PATCH 042/384] updated RELEASE.TXT, revised PR_P and PR_PHI
 functions and the test case PR_error_incremental

---
 RELEASE.TXT | 166 ++++++++++++++++++++++++++++++++++++++++++++++++++++
 1 file changed, 166 insertions(+)

diff --git a/RELEASE.TXT b/RELEASE.TXT
index 318273ab..ced5abc2 100644
--- a/RELEASE.TXT
+++ b/RELEASE.TXT
@@ -1,4 +1,170 @@
 Version @PHREEQC_VER@: @PHREEQC_DATE@
+  	-----------------
+	February 28, 2023
+  	-----------------
+	PhreeqcRM: 	Revised names for PhreeqcRM test case source and output 
+	files (Tests subdirectory of distribution). Added tests SimpleAdvect_cpp  
+    and SimpleAdvect_f90, which produce the same results as Advect_cpp
+    and Advect_f90, but with a minimal set of PhreeqcRM method calls. 	
+
+  	-----------------
+	February 26, 2023
+  	-----------------
+	PhreeqcRM: 	Added method InitializeYAML to initialize a PhreeqcRM
+	instance.
+	
+	It is possible to use a YAML  file to initialize the PhreeqcRM instance. 
+	If a GUI is used to define model input, a YAML file could be used to 
+	transfer the data from the GUI to a PhreeqcRM instance. The YAML file 
+	contains names of PhreeqcRM	methods and associated data, for example:
+	
+	RunFile:
+      workers: true
+      initial_phreeqc: true
+      utility: true
+      chemistry_name: advect.pqi
+		
+	InitializeYAML can be used to process the directives defined in 
+	the YAML file. The method InitializeYAML is equivalent to BMI_Initialize.
+	
+	A C++ class named YAMLPhreeqcRM is included in the Tests subdirectory
+	of the PhreeqcRM distribution, which provides the capability to generate
+	a PhreeqcRM YAML file. The file WriteYAMLFile.cpp generates a YAML file
+	and advection_bmi_cpp.cpp reads and processes the file to initialize
+	a PhreeqcRM instance. 
+
+  	-----------------
+	February 26, 2023
+  	-----------------
+	PhreeqcRM: Added a rudimentary BMI (Basic Model Interface) for C++. 
+	The interface adds minimal capabilities to the other methods of 
+	PhreeqcRM. The only new capabilities are (1) the capability to
+	retrieve units for the variables for BMI_GetValues and BMI_SetValues,
+	and (2) the capability to use YAML (YAML ain't Markup Language)
+	to initialize a PhreeqcRM instance with the method BMI_Initialize
+	(which is equivalent to the method InitializeYAML).	The YAML 
+	capability would be especially useful if a GUI (Graphical User Interface)
+	is used to set up model initial conditions. The GUI could write a YAML file
+	that contains directives for PhreeqcRM methods that need to be run and 
+	the corresonding data needed to initialize a PhreeqcRM instance--for example, 
+	setting units; running a PHREEQC input	file to define initial and 
+	boundary conditions; distribution of initial conditions to the model cells; 
+	setting initial porosity, saturation, temperature, and pressure. 
+	When a PhreeqcRM instance is created by the simulator, it can process 
+	the YAML file with BMI_Initialize to execute the specified PhreeqcRM methods 
+	to apply the data specified in the YAML file. 
+	
+	The following is represents complete sequential, noniterative transport calculation:
+	
+	    PhreeqcRM phreeqc_rm(nxyz, nthreads);
+        phreeqc_rm.BMI_Initialize("myfile.yaml");
+        int ncomps;
+        phreeqc_rm.BMI_GetValue("ComponentCount", &ncomps);
+        int ngrid;
+        phreeqc_rm.BMI_GetValue("GridCellCount", ngrid);
+        std::vector c(ngrid*ncomps, 0.0);
+        phreeqc_rm.BMI_GetValue("Concentrations", c.data());
+        phreeqc_rm.BMI_SetValue("TimeStep", 86400);
+        for(double time = 0; time < 864000; time+=86400)
+        {
+            // Take a transport time step here and update the vector c.
+			your_transport(c);
+            phreeqc_rm.BMI_SetValue("Time", time);
+            phreeqc_rm.BMI_SetValue("Concentrations", c.data());
+            phreeqc_rm.BMI_Update();
+            phreeqc_rm.BMI_GetValue("Concentrations", c.data());
+        }
+		
+	The complete set of BMI methods is as follows:
+	
+	std::string BMI_GetComponentName()
+		Returns "PhreeqcRM".
+		
+	double BMI_GetCurrentTime()
+		Returns current time that has been set by the user.
+		
+	double BMI_GetEndTime()
+		Returns current time plus the time step.
+		
+	int BMI_GetInputItemCount()
+		Returns the number of variables that it is possible to set
+		with BMI_SetValue.
+		
+	std::vector<std::string> BMI_GetInputVarNames()
+		Returns a list of the names of variables that can be set
+		with BMI_SetValue.
+		
+	int BMI_GetOutputItemCount()
+		Returns the number of variables that it is possible to retrieve
+		with BMI_GetValue.
+		
+	std::vector<std::string> BMI_GetOutputVarNames()
+		Returns a list of the names of variables that can be retrieved
+		with BMI_GetValue.
+		
+	double BMI_GetTimeStep()
+		Returns the current time step that has been set by the user.
+		
+	std::string BMI_GetTimeUnits()
+		Returns "seconds".
+		
+	void BMI_GetValue(std::string name, void* dest)
+		Returns a value or vector of values for the variable identified by name.
+		
+	int BMI_GetVarItemsize(std::string name)
+		Returns the number of bytes needed for one element of the variable
+		identified by name.
+		
+	int BMI_GetVarNbytes(std::string name)
+		Returns the total number of bytes neded to store the value or vector
+		of values identified by name.
+		
+	std::string BMI_GetVarType(std::string name)
+		Returns the type of the variable identified by name: "int", "double", or
+		"string".
+		
+	std::string BMI_GetVarUnits(std::string name)	
+		Returns the units associated with the variable identified by name.
+		
+	void BMI_Initialize(std::string config_file)
+		Same as InitializeYAML discussed above.
+
+	void BMI_SetValue(std::string name, void* src)
+		Sets the value or vector of values for the variable identified by name.
+		
+	void BMI_Update(void)
+		Calculates chemical reactions for a time step. It is equivalent to
+		the method RunCells. Equilibrium will be calculated between the solution 
+		and all equilibrium reactants (EQUILIBRIUM_PHASES, EXCHANGE, etc), and
+		KINETICS will be integrated for the time step.
+		
+  	-----------------
+	February 26, 2023
+  	-----------------
+	PHREEQC: Fixed bug with Basic functions PR_P and PR_PHI. Values
+	were incorrect after the first step when INCREMENTAL_REACTIONS
+	was set to true.
+	
+	-----------------
+	February 25, 2023
+  	-----------------
+	ALL PROGRAMS: Added the latest version of the database Thermoddem to 
+	the distributions of PHREEQC programs. The database was downloaded
+	from https://thermoddem.brgm.fr/.
+	
+	-----------------
+	March 23, 2022
+  	-----------------
+	PHREEQC: "MacInnes" was misspelled in one of the warning messages.
+
+  	-----------------
+	December 18, 2021
+	-----------------
+	PHREEQC: Fixed transport bug where the end cell should not have
+	been processed in part of the calculation.
+
+Version 3.7.3: December  2, 2021
+
   	-----------------
 	November 27, 2021
 	-----------------

From b4aa81fa76b81734261a1eba37c43570772575bf Mon Sep 17 00:00:00 2001
From: "Charlton, Scott R" <charlton@usgs.gov>
Date: Sun, 5 Mar 2023 16:11:39 -0700
Subject: [PATCH 043/384] pre-commit changes use $ pre-commit run --all-files

---
 .gitlab-ci.yml                  | 2 +-
 Makefile.am                     | 2 +-
 phreeqcpp/.gitlab-ci.yml        | 4 ++--
 phreeqcpp/Makefile.am           | 2 +-
 phreeqcpp/common/.gitlab-ci.yml | 4 ++--
 5 files changed, 7 insertions(+), 7 deletions(-)

diff --git a/.gitlab-ci.yml b/.gitlab-ci.yml
index 10dced62..436f26da 100644
--- a/.gitlab-ci.yml
+++ b/.gitlab-ci.yml
@@ -18,7 +18,7 @@ before_script:
   - chmod 644 ~/.ssh/known_hosts
   - git config --global user.email "darth@empire.com"
   - git config --global user.name "Darth Vader"
- 
+
 subtree-sync:
   stage: sync
 
diff --git a/Makefile.am b/Makefile.am
index bd994e65..0df5eef3 100644
--- a/Makefile.am
+++ b/Makefile.am
@@ -21,7 +21,7 @@ EXTRA_DIST=\
 	phreeqcpp/CurveObject.h\
 	phreeqcpp/Form1.h\
 	phreeqcpp/Form1.resX\
-	phreeqcpp/ZedGraph.dll	
+	phreeqcpp/ZedGraph.dll
 
 AM_CPPFLAGS=-I$(top_srcdir)/src -I$(top_srcdir)/src/phreeqcpp -I$(top_srcdir)/src/phreeqcpp/common -I$(top_srcdir)/src/phreeqcpp/PhreeqcKeywords
 
diff --git a/phreeqcpp/.gitlab-ci.yml b/phreeqcpp/.gitlab-ci.yml
index 9c8a9fed..dd622b85 100644
--- a/phreeqcpp/.gitlab-ci.yml
+++ b/phreeqcpp/.gitlab-ci.yml
@@ -18,7 +18,7 @@ before_script:
   - chmod 644 ~/.ssh/known_hosts
   - git config --global user.email "darth@empire.com"
   - git config --global user.name "Darth Vader"
- 
+
 subtree-sync:
   stage: sync
 
@@ -34,7 +34,7 @@ subtree-sync:
       - master
     variables:
       - $GROUP
-  
+
   script:
     ##
     ## Must re-clone in order for the subtree merge to work
diff --git a/phreeqcpp/Makefile.am b/phreeqcpp/Makefile.am
index a568ea8c..013912c0 100644
--- a/phreeqcpp/Makefile.am
+++ b/phreeqcpp/Makefile.am
@@ -8,7 +8,7 @@ EXTRA_DIST=\
 	Form1.h\
 	Form1.2005.resX\
 	Form1.resX\
-	ZedGraph.dll	
+	ZedGraph.dll
 
 AM_CPPFLAGS=-I$(top_srcdir)/src -I$(top_srcdir)/src/common -I$(top_srcdir)/src/PhreeqcKeywords
 
diff --git a/phreeqcpp/common/.gitlab-ci.yml b/phreeqcpp/common/.gitlab-ci.yml
index 408cc696..6487156b 100644
--- a/phreeqcpp/common/.gitlab-ci.yml
+++ b/phreeqcpp/common/.gitlab-ci.yml
@@ -16,7 +16,7 @@ before_script:
   - chmod 644 ~/.ssh/known_hosts
   - git config --global user.email "darth@empire.com"
   - git config --global user.name "Darth Vader"
- 
+
 trigger-downstream:
   stage: trigger
   ##
@@ -41,6 +41,6 @@ trigger-downstream:
     - curl -X POST -F token=${PHREEQC3_SRC_TRIGGER} -F ref=master https://code.chs.usgs.gov/api/v4/projects/${PHREEQC3_SRC_ID}/trigger/pipeline
     - echo triggering wphast
     - curl -X POST -F token=${WPHAST_TRIGGER} -F ref=master https://code.chs.usgs.gov/api/v4/projects/${WPHAST_ID}/trigger/pipeline
-    
+
   ## Upstream Projects
   ## none

From 6b9245aef7baa935db1de98f8f1611c91da99711 Mon Sep 17 00:00:00 2001
From: "Charlton, Scott R" <charlton@usgs.gov>
Date: Sun, 5 Mar 2023 16:11:39 -0700
Subject: [PATCH 044/384] pre-commit changes use $ pre-commit run --all-files

---
 .gitlab-ci.yml | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/.gitlab-ci.yml b/.gitlab-ci.yml
index d018b63d..a1598b4f 100644
--- a/.gitlab-ci.yml
+++ b/.gitlab-ci.yml
@@ -16,7 +16,7 @@ before_script:
   - chmod 644 ~/.ssh/known_hosts
   - git config --global user.email "darth@empire.com"
   - git config --global user.name "Darth Vader"
- 
+
 trigger-downstream:
   stage: trigger
   ##

From c85a9cde6d9bf3f7841b3bc9b87c18e1012df0c9 Mon Sep 17 00:00:00 2001
From: Darth Vader <darth@empire.com>
Date: Tue, 7 Mar 2023 00:42:18 +0000
Subject: [PATCH 045/384] Squashed 'phreeqcpp/' changes from e9db33b..0b60d1a

0b60d1a Closes usgs-coupled/phreeqcrm#12 (#13)

git-subtree-dir: phreeqcpp
git-subtree-split: 0b60d1aeccfdbd9d0f0c4959ee6a04e99d7725e4
---
 Phreeqc.h | 4 ++--
 1 file changed, 2 insertions(+), 2 deletions(-)

diff --git a/Phreeqc.h b/Phreeqc.h
index 31d8c98f..36797428 100644
--- a/Phreeqc.h
+++ b/Phreeqc.h
@@ -29,9 +29,9 @@ typedef unsigned char boolean;
 #include <string.h>
 #include <stdlib.h>
 #include <ctype.h>
-#include <math.h>
+#include <cmath>
 #include <errno.h>
-#include <float.h>
+#include <cfloat>
 #include "phrqtype.h"
 #include "cvdense.h"	
 #include "runner.h"

From bc9ab58d16539fa4c3580b66a7cd309db1c3568e Mon Sep 17 00:00:00 2001
From: Darth Vader <darth@empire.com>
Date: Tue, 7 Mar 2023 01:00:20 +0000
Subject: [PATCH 046/384] Squashed 'phreeqcpp/' changes from 0b60d1a..f8cd55c

f8cd55c Merge branch 'master' of code.chs.usgs.gov:coupled/phreeqc3
56731ea updated RELEASE.TXT, revised PR_P and PR_PHI functions and the test case PR_error_incremental
35190be added Thermoddem database. Fixed error in PR_P and PR_PHI. Added test case to check PR_P and PR_PHI are fixed.

git-subtree-dir: phreeqcpp
git-subtree-split: f8cd55c27c133f195a16f21cb6e07a46d280b2f3
---
 basicsubs.cpp | 87 ++++++++++++++++++++++++++++++++++-----------------
 1 file changed, 59 insertions(+), 28 deletions(-)

diff --git a/basicsubs.cpp b/basicsubs.cpp
index 69eed0ed..1a6d11df 100644
--- a/basicsubs.cpp
+++ b/basicsubs.cpp
@@ -1676,26 +1676,41 @@ molality(const char *species_name)
 }
 /* ---------------------------------------------------------------------- */
 LDBLE Phreeqc::
-pr_pressure(const char *phase_name)
+pr_pressure(const char* phase_name)
 /* ---------------------------------------------------------------------- */
 {
-	class phase *phase_ptr;
-	int l;
 
-	phase_ptr = phase_bsearch(phase_name, &l, FALSE);
-	if (phase_ptr == NULL)
+	cxxGasPhase* gas_phase_ptr = use.Get_gas_phase_ptr();
+	if (gas_phase_ptr != NULL)
 	{
-		error_string = sformatf( "Gas %s, not found.", phase_name);
-		warning_msg(error_string);
-		return (1e-99);
+		int l;
+		class phase* phase_ptr = phase_bsearch(phase_name, &l, FALSE);
+		if (phase_ptr == NULL)
+		{
+			error_string = sformatf("Gas %s, not found.", phase_name);
+			warning_msg(error_string);
+			return (1e-99);
+		}
+		for (size_t i = 0; i < gas_phase_ptr->Get_gas_comps().size(); i++)
+		{
+			const cxxGasComp* gas_comp_ptr = &(gas_phase_ptr->Get_gas_comps()[i]);
+			int j;
+			class phase* phase_ptr_gas = phase_bsearch(gas_comp_ptr->Get_phase_name().c_str(), &j, FALSE);
+			if (phase_ptr == phase_ptr_gas)
+			{
+				if (gas_phase_ptr->Get_pr_in())
+				{
+					return phase_ptr->pr_p;
+				}
+				else
+				{
+					return gas_comp_ptr->Get_p();
+				}
+			}
+		}
 	}
-	else if (phase_ptr->in != FALSE && phase_ptr->pr_in)
-	{
-		return phase_ptr->pr_p;
-	}
-	return (0.0);
+	return(0.0);
 }
-
 /* ---------------------------------------------------------------------- */
 LDBLE Phreeqc::
 pressure(void)
@@ -1703,26 +1718,42 @@ pressure(void)
 {
 	return (patm_x);
 }
+
 /* ---------------------------------------------------------------------- */
 LDBLE Phreeqc::
-pr_phi(const char *phase_name)
+pr_phi(const char* phase_name)
 /* ---------------------------------------------------------------------- */
 {
-	class phase *phase_ptr;
-	int l;
-
-	phase_ptr = phase_bsearch(phase_name, &l, FALSE);
-	if (phase_ptr == NULL)
+	cxxGasPhase* gas_phase_ptr = use.Get_gas_phase_ptr();
+	if (gas_phase_ptr != NULL)
 	{
-		error_string = sformatf( "Gas %s, not found.", phase_name);
-		warning_msg(error_string);
-		return (1e-99);
+		int l;
+		class phase* phase_ptr = phase_bsearch(phase_name, &l, FALSE);
+		if (phase_ptr == NULL)
+		{
+			error_string = sformatf("Gas %s, not found.", phase_name);
+			warning_msg(error_string);
+			return (1e-99);
+		}
+		for (size_t i = 0; i < gas_phase_ptr->Get_gas_comps().size(); i++)
+		{
+			const cxxGasComp* gas_comp_ptr = &(gas_phase_ptr->Get_gas_comps()[i]);
+			int j;
+			class phase* phase_ptr_gas = phase_bsearch(gas_comp_ptr->Get_phase_name().c_str(), &j, FALSE);
+			if (phase_ptr == phase_ptr_gas)
+			{
+				if (gas_phase_ptr->Get_pr_in())
+				{
+					return phase_ptr->pr_phi;
+				}
+				else
+				{
+					return gas_comp_ptr->Get_phi();
+				}
+			}
+		}
 	}
-	else if (phase_ptr->in != FALSE && phase_ptr->pr_in)
-	{
-		return phase_ptr->pr_phi;
-	}
-	return (1.0);
+	return(1.0);
 }
 /* ---------------------------------------------------------------------- */
 LDBLE Phreeqc::

From 772c30924fd12ad20b8be7c128ae7cc33bb7b170 Mon Sep 17 00:00:00 2001
From: Darth Vader <darth@empire.com>
Date: Tue, 7 Mar 2023 02:48:23 +0000
Subject: [PATCH 047/384] Squashed 'phreeqcpp/' changes from f8cd55c..eb35357

eb35357 Merge pull request #17 from scharlton2/bmi-working
26a26c1 pre-commit changes use $ pre-commit run --all-files

git-subtree-dir: phreeqcpp
git-subtree-split: eb35357c1291b425b97f8bae8a62d5a888a6d4e3
---
 .gitlab-ci.yml        | 4 ++--
 Makefile.am           | 2 +-
 common/.gitlab-ci.yml | 4 ++--
 3 files changed, 5 insertions(+), 5 deletions(-)

diff --git a/.gitlab-ci.yml b/.gitlab-ci.yml
index 9c8a9fed..dd622b85 100644
--- a/.gitlab-ci.yml
+++ b/.gitlab-ci.yml
@@ -18,7 +18,7 @@ before_script:
   - chmod 644 ~/.ssh/known_hosts
   - git config --global user.email "darth@empire.com"
   - git config --global user.name "Darth Vader"
- 
+
 subtree-sync:
   stage: sync
 
@@ -34,7 +34,7 @@ subtree-sync:
       - master
     variables:
       - $GROUP
-  
+
   script:
     ##
     ## Must re-clone in order for the subtree merge to work
diff --git a/Makefile.am b/Makefile.am
index a568ea8c..013912c0 100644
--- a/Makefile.am
+++ b/Makefile.am
@@ -8,7 +8,7 @@ EXTRA_DIST=\
 	Form1.h\
 	Form1.2005.resX\
 	Form1.resX\
-	ZedGraph.dll	
+	ZedGraph.dll
 
 AM_CPPFLAGS=-I$(top_srcdir)/src -I$(top_srcdir)/src/common -I$(top_srcdir)/src/PhreeqcKeywords
 
diff --git a/common/.gitlab-ci.yml b/common/.gitlab-ci.yml
index 408cc696..6487156b 100644
--- a/common/.gitlab-ci.yml
+++ b/common/.gitlab-ci.yml
@@ -16,7 +16,7 @@ before_script:
   - chmod 644 ~/.ssh/known_hosts
   - git config --global user.email "darth@empire.com"
   - git config --global user.name "Darth Vader"
- 
+
 trigger-downstream:
   stage: trigger
   ##
@@ -41,6 +41,6 @@ trigger-downstream:
     - curl -X POST -F token=${PHREEQC3_SRC_TRIGGER} -F ref=master https://code.chs.usgs.gov/api/v4/projects/${PHREEQC3_SRC_ID}/trigger/pipeline
     - echo triggering wphast
     - curl -X POST -F token=${WPHAST_TRIGGER} -F ref=master https://code.chs.usgs.gov/api/v4/projects/${WPHAST_ID}/trigger/pipeline
-    
+
   ## Upstream Projects
   ## none

From eeee6d3cce2549d37d7051ea3aebd78d77b944e8 Mon Sep 17 00:00:00 2001
From: Darth Vader <darth@empire.com>
Date: Tue, 7 Mar 2023 02:49:49 +0000
Subject: [PATCH 048/384] Squashed 'phreeqcpp/' changes from eb35357..11d588e

11d588e Merge commit '84dc8253eb8498cc204cacb6b24ee3b92f0a58b3'
84dc825 Squashed 'common/' changes from fb03f6a..04cb71a

git-subtree-dir: phreeqcpp
git-subtree-split: 11d588edde138d4961072f7b55c9bebc666189db

From f0a661715fce41b7395400b718104b8d1018e945 Mon Sep 17 00:00:00 2001
From: "Charlton, Scott R" <charlton@usgs.gov>
Date: Tue, 7 Mar 2023 13:02:09 -0700
Subject: [PATCH 049/384] [webmod] webmod-dist-windows-git fails to build on
 jenkins

---
 IPhreeqc_interface_F.cpp | 1 +
 1 file changed, 1 insertion(+)

diff --git a/IPhreeqc_interface_F.cpp b/IPhreeqc_interface_F.cpp
index 80c2ed14..e25590fb 100644
--- a/IPhreeqc_interface_F.cpp
+++ b/IPhreeqc_interface_F.cpp
@@ -7,6 +7,7 @@
 #include <cstring>
 #include "phrqtype.h"
 #include "IPhreeqc.h"
+#include "Phreeqc.h" /* snprintf */
 
 #include "IPhreeqc_interface_F.h"
 #ifdef SKIP

From fe577a188cf0fc8102941d161bd4cc03c10881fe Mon Sep 17 00:00:00 2001
From: "Charlton, Scott R" <charlton@usgs.gov>
Date: Tue, 7 Mar 2023 13:02:09 -0700
Subject: [PATCH 050/384] [webmod] webmod-dist-windows-git fails to build on
 jenkins

---
 IPhreeqc_interface_F.cpp | 1 +
 1 file changed, 1 insertion(+)

diff --git a/IPhreeqc_interface_F.cpp b/IPhreeqc_interface_F.cpp
index 80c2ed14..e25590fb 100644
--- a/IPhreeqc_interface_F.cpp
+++ b/IPhreeqc_interface_F.cpp
@@ -7,6 +7,7 @@
 #include <cstring>
 #include "phrqtype.h"
 #include "IPhreeqc.h"
+#include "Phreeqc.h" /* snprintf */
 
 #include "IPhreeqc_interface_F.h"
 #ifdef SKIP

From da9a093d9aaf63d9336fcf01bfeef5ea9e4f5a87 Mon Sep 17 00:00:00 2001
From: "Charlton, Scott R" <charlton@usgs.gov>
Date: Wed, 8 Mar 2023 12:51:02 -0700
Subject: [PATCH 051/384] Closes usgs-coupled/phast3#2 (#3)

---
 phreeqcpp/Phreeqc.h | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/phreeqcpp/Phreeqc.h b/phreeqcpp/Phreeqc.h
index 36797428..a0e38bc0 100644
--- a/phreeqcpp/Phreeqc.h
+++ b/phreeqcpp/Phreeqc.h
@@ -1846,7 +1846,7 @@ isfinite handling
 #  if __GNUC__ && (__cplusplus >= 201103L)
 #    define PHR_ISFINITE(x) std::isfinite(x)
 #  else
-#  define PHR_ISFINITE(x) isfinite(x)
+#  define PHR_ISFINITE(x) std::isfinite(x) /* changed when <math.h> was changed to <cmath> */
 #  endif
 #elif defined(HAVE_FINITE)
 #  define PHR_ISFINITE(x) finite(x)

From cb707ac2b79acb0dd01a80e37a0b3f3beb690957 Mon Sep 17 00:00:00 2001
From: Darth Vader <darth@empire.com>
Date: Wed, 8 Mar 2023 19:58:39 +0000
Subject: [PATCH 052/384] Squashed 'phreeqcpp/' changes from 11d588e..e1de8e8

e1de8e8 Closes usgs-coupled/phast3#2 (#3)

git-subtree-dir: phreeqcpp
git-subtree-split: e1de8e819060ecaf6d402694b29d70ffd0a3bf10
---
 Phreeqc.h | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/Phreeqc.h b/Phreeqc.h
index 36797428..a0e38bc0 100644
--- a/Phreeqc.h
+++ b/Phreeqc.h
@@ -1846,7 +1846,7 @@ isfinite handling
 #  if __GNUC__ && (__cplusplus >= 201103L)
 #    define PHR_ISFINITE(x) std::isfinite(x)
 #  else
-#  define PHR_ISFINITE(x) isfinite(x)
+#  define PHR_ISFINITE(x) std::isfinite(x) /* changed when <math.h> was changed to <cmath> */
 #  endif
 #elif defined(HAVE_FINITE)
 #  define PHR_ISFINITE(x) finite(x)

From c3ed55b0e443c4ea3b85ecfc4fd8c78416a53321 Mon Sep 17 00:00:00 2001
From: "Charlton, Scott R" <charlton@usgs.gov>
Date: Wed, 8 Mar 2023 14:31:52 -0700
Subject: [PATCH 053/384] Introduce end-of-line normalization (#6)

---
 CMakeLists.txt | 46 +++++++++++++++++++++++-----------------------
 1 file changed, 23 insertions(+), 23 deletions(-)

diff --git a/CMakeLists.txt b/CMakeLists.txt
index 6b87c033..6d8f6659 100644
--- a/CMakeLists.txt
+++ b/CMakeLists.txt
@@ -1,23 +1,23 @@
-SET(phreeqc_ROOT
-NOTICE
-README
-RELEASE
-)
-
-SET(phreeqc_DOC
-Phreeqc_2_1999_manual.pdf
-Phreeqc_3_2013_manual.pdf
-phreeqc3.chm
-phreeqc.txt
-wrir02-4172.pdf
-)
-
-IF(WIN32)
-  foreach(file ${phreeqc_ROOT})
-    install (FILES ${file} DESTINATION ${CMAKE_INSTALL_PREFIX} RENAME ${file}.txt)
-  endforeach()
-ELSE()
-  install (FILES ${phreeqc_ROOT} DESTINATION ${CMAKE_INSTALL_DOCDIR})
-ENDIF()
-
-install (FILES ${phreeqc_DOC} DESTINATION ${CMAKE_INSTALL_DOCDIR})
+SET(phreeqc_ROOT
+NOTICE
+README
+RELEASE
+)
+
+SET(phreeqc_DOC
+Phreeqc_2_1999_manual.pdf
+Phreeqc_3_2013_manual.pdf
+phreeqc3.chm
+phreeqc.txt
+wrir02-4172.pdf
+)
+
+IF(WIN32)
+  foreach(file ${phreeqc_ROOT})
+    install (FILES ${file} DESTINATION ${CMAKE_INSTALL_PREFIX} RENAME ${file}.txt)
+  endforeach()
+ELSE()
+  install (FILES ${phreeqc_ROOT} DESTINATION ${CMAKE_INSTALL_DOCDIR})
+ENDIF()
+
+install (FILES ${phreeqc_DOC} DESTINATION ${CMAKE_INSTALL_DOCDIR})

From 91aa5fd89b2f211b1dc85020c227df1a35676318 Mon Sep 17 00:00:00 2001
From: "Charlton, Scott R" <charlton@usgs.gov>
Date: Wed, 8 Mar 2023 14:31:52 -0700
Subject: [PATCH 054/384] Introduce end-of-line normalization (#6)

---
 CMakeLists.txt | 58 +++++++++++++++++++++++++-------------------------
 1 file changed, 29 insertions(+), 29 deletions(-)

diff --git a/CMakeLists.txt b/CMakeLists.txt
index 8194f035..5e2e5457 100644
--- a/CMakeLists.txt
+++ b/CMakeLists.txt
@@ -1,29 +1,29 @@
-# set standard directory locations
-include(GNUInstallDirs)
-
-set(phreeqc_DATABASE
-  Amm.dat
-  core10.dat
-  ColdChem.dat
-  frezchem.dat
-  iso.dat
-  llnl.dat
-  minteq.dat
-  minteq.v4.dat
-  phreeqc.dat
-  pitzer.dat
-  sit.dat
-  Tipping_Hurley.dat
-  wateq4f.dat
-  )
-
-# for mytest tests
-foreach(db ${phreeqc_DATABASE})
-  configure_file(${db} ${db} COPYONLY)
-endforeach()
-
-if (WIN32)
-  install (FILES ${phreeqc_DATABASE} DESTINATION database)
-else()
-  install (FILES ${phreeqc_DATABASE} DESTINATION ${CMAKE_INSTALL_DOCDIR}/database)
-endif()
+# set standard directory locations
+include(GNUInstallDirs)
+
+set(phreeqc_DATABASE
+  Amm.dat
+  core10.dat
+  ColdChem.dat
+  frezchem.dat
+  iso.dat
+  llnl.dat
+  minteq.dat
+  minteq.v4.dat
+  phreeqc.dat
+  pitzer.dat
+  sit.dat
+  Tipping_Hurley.dat
+  wateq4f.dat
+  )
+
+# for mytest tests
+foreach(db ${phreeqc_DATABASE})
+  configure_file(${db} ${db} COPYONLY)
+endforeach()
+
+if (WIN32)
+  install (FILES ${phreeqc_DATABASE} DESTINATION database)
+else()
+  install (FILES ${phreeqc_DATABASE} DESTINATION ${CMAKE_INSTALL_DOCDIR}/database)
+endif()

From 540451234fbd09dd0fcd9947e126387d039c9a2a Mon Sep 17 00:00:00 2001
From: David Parkhurst <dlparkhurst@gmail.com>
Date: Fri, 24 Mar 2023 15:11:36 -0600
Subject: [PATCH 055/384] changed all double precision to real(kind=8) in all
 files. Compiles and runs test cases.

---
 IPhreeqc.h                |  6 +++---
 IPhreeqc.hpp              |  2 +-
 IPhreeqc_interface.F90    | 10 +++++-----
 phreeqcpp/cl1.cpp         |  2 +-
 phreeqcpp/sundialsmath.h  |  4 ++--
 phreeqcpp/sundialstypes.h |  2 +-
 6 files changed, 13 insertions(+), 13 deletions(-)

diff --git a/IPhreeqc.h b/IPhreeqc.h
index 93adac90..4c04c426 100644
--- a/IPhreeqc.h
+++ b/IPhreeqc.h
@@ -1672,9 +1672,9 @@ Headings
  *  FUNCTION SetBasicFortranCallback(ID,FCN)
  *    INTEGER(KIND=4),  INTENT(IN)  :: ID
  *    INTERFACE
- *      DOUBLE PRECISION FUNCTION FCN(x1, x2, str)
- *        DOUBLE PRECISION, INTENT(in) :: x1
- *        DOUBLE PRECISION, INTENT(in) :: x2
+ *      real(kind=8) FUNCTION FCN(x1, x2, str)
+ *        real(kind=8), INTENT(in) :: x1
+ *        real(kind=8), INTENT(in) :: x2
  *        CHARACTER(*), INTENT(in)     :: str
  *      END FUNCTION
  *    END INTERFACE
diff --git a/IPhreeqc.hpp b/IPhreeqc.hpp
index 22bdf150..c79957b5 100644
--- a/IPhreeqc.hpp
+++ b/IPhreeqc.hpp
@@ -713,7 +713,7 @@ public:
 	 *  Sets a Fortran callback function for Basic programs. The syntax for the Basic command is
 	 *  10 result = CALLBACK(x1, x2, string$)
 	 *  The syntax for the Fortran function is
-	 *  double precision my_callback(x1, x2, string), where x1 and x2 are double precision and string is a character variable.
+	 *  real(kind=8) my_callback(x1, x2, string), where x1 and x2 are real(kind=8) and string is a character variable.
 	 *  @param fcn              The name of a user-defined function.
 	 *  @see                    SetBasicCallback
 	 */
diff --git a/IPhreeqc_interface.F90 b/IPhreeqc_interface.F90
index 6c726c83..45e6db0c 100644
--- a/IPhreeqc_interface.F90
+++ b/IPhreeqc_interface.F90
@@ -688,7 +688,7 @@ INTEGER FUNCTION GetSelectedOutputValue(id, row, col, vtype, dvalue, svalue, sle
     END INTERFACE
     INTEGER, INTENT(in) :: id, row, col
     INTEGER, INTENT(out) :: vtype
-    DOUBLE PRECISION, INTENT(out) :: dvalue
+    real(kind=8), INTENT(out) :: dvalue
     CHARACTER(len=*), INTENT(out) :: svalue
     INTEGER, INTENT(out), OPTIONAL :: slength
     INTEGER :: sz, sz_fortran
@@ -898,9 +898,9 @@ INTEGER FUNCTION SetBasicFortranCallback(id, fcn)
             IMPLICIT NONE
             INTEGER, INTENT(in) :: id
             INTERFACE
-                DOUBLE PRECISION FUNCTION fcn(x1, x2, str, l)
+                real(kind=8) FUNCTION fcn(x1, x2, str, l)
                     INTEGER, INTENT(in)   :: l
-                    DOUBLE PRECISION, INTENT(in) :: x1, x2
+                    real(kind=8), INTENT(in) :: x1, x2
                     CHARACTER, INTENT(in) :: str(*)
                 END FUNCTION fcn
            END INTERFACE
@@ -908,9 +908,9 @@ INTEGER FUNCTION SetBasicFortranCallback(id, fcn)
     END INTERFACE
     INTEGER, INTENT(in) :: id     
     INTERFACE
-        DOUBLE PRECISION FUNCTION fcn(x1, x2, str, l) 
+        real(kind=8) FUNCTION fcn(x1, x2, str, l) 
             INTEGER, INTENT(in)          :: l
-            DOUBLE PRECISION, INTENT(in) :: x1, x2
+            real(kind=8), INTENT(in) :: x1, x2
             CHARACTER, INTENT(in) :: str(*)
         END FUNCTION fcn
     END INTERFACE
diff --git a/phreeqcpp/cl1.cpp b/phreeqcpp/cl1.cpp
index 107a8ad9..b0dd1be4 100644
--- a/phreeqcpp/cl1.cpp
+++ b/phreeqcpp/cl1.cpp
@@ -142,7 +142,7 @@ cl1(int k, int l, int m, int n,
 /*        AT LEAST NKLMD COLUMNS USED FOR WORKSPACE. */
 /* S      INTEGER ARRAY OF SIZE AT LEAST KLMD, USED FOR */
 /*        WORKSPACE. */
-/*      DOUBLE PRECISION DBLE */
+/*      real(kind=8) DBLE */
 /*      REAL */
 
 /* INITIALIZATION. */
diff --git a/phreeqcpp/sundialsmath.h b/phreeqcpp/sundialsmath.h
index 59e49d3a..4f240e81 100644
--- a/phreeqcpp/sundialsmath.h
+++ b/phreeqcpp/sundialsmath.h
@@ -13,10 +13,10 @@
  * listed here work with the type realtype as defined in                  *
  * sundialstypes.h.                                                       *
  * To do single precision floating point arithmetic, set the type         *
- * realtype to be float. To do double precision arithmetic, set           *
+ * realtype to be float. To do real(kind=8) arithmetic, set           *
  * the type realtype to be double. The default implementations            *
  * for RPowerR and RSqrt call standard math library functions             *
- * which do double precision arithmetic. If this is unacceptable          *
+ * which do real(kind=8) arithmetic. If this is unacceptable          *
  * when realtype is float, then the user should re-implement              *
  * these two routines by calling single precision routines                *
  * available on his/her machine.                                          *
diff --git a/phreeqcpp/sundialstypes.h b/phreeqcpp/sundialstypes.h
index 1003410f..ddf6c84a 100644
--- a/phreeqcpp/sundialstypes.h
+++ b/phreeqcpp/sundialstypes.h
@@ -25,7 +25,7 @@
  * The types for realtype and integertype below have been set to          *
  * double and long int, respectively. A user should modify these          *
  * type declarations as he/she sees fit. For example, if a user           *
- * wants the work with type float because double precision                *
+ * wants the work with type float because real(kind=8)                *
  * floating point arithmetic is too expensive on the user's               *
  * machine, then the definition below should be changed to:               *
  *                                                                        *

From 3f24bf1780bc107238d758bbe802dcbb929b902f Mon Sep 17 00:00:00 2001
From: David Parkhurst <dlparkhurst@gmail.com>
Date: Thu, 30 Mar 2023 23:48:27 -0600
Subject: [PATCH 056/384] moved enum to RMVARS.h

---
 CVar.hxx | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/CVar.hxx b/CVar.hxx
index e0ad3687..9f2d1a32 100644
--- a/CVar.hxx
+++ b/CVar.hxx
@@ -12,7 +12,7 @@ public:
 	{
 		::VarInit(this);
 	}
-	~CVar(void) throw()
+	~CVar(void) //throw()
 	{
 		Clear();
 	}

From 25f2472130c22c1a63e15f0fa58f1021c83a7b4a Mon Sep 17 00:00:00 2001
From: David Parkhurst <dlparkhurst@gmail.com>
Date: Mon, 3 Apr 2023 03:27:21 -0600
Subject: [PATCH 057/384] fixed compiler warnings except NAN

---
 phreeqcpp/gases.cpp  |  2 --
 phreeqcpp/model.cpp  |  5 -----
 phreeqcpp/pitzer.cpp | 20 ++++++++++----------
 phreeqcpp/prep.cpp   |  7 ++-----
 phreeqcpp/spread.cpp |  4 +---
 phreeqcpp/tally.cpp  |  7 -------
 6 files changed, 13 insertions(+), 32 deletions(-)

diff --git a/phreeqcpp/gases.cpp b/phreeqcpp/gases.cpp
index d64d2c97..b373068a 100644
--- a/phreeqcpp/gases.cpp
+++ b/phreeqcpp/gases.cpp
@@ -624,7 +624,6 @@ int Phreeqc::
 calc_fixed_volume_gas_pressures(void)
 /* ---------------------------------------------------------------------- */
 {
-	int n_g = 0;
 	LDBLE lp;
 	class rxn_token *rxn_ptr;
 	class phase *phase_ptr;
@@ -645,7 +644,6 @@ calc_fixed_volume_gas_pressures(void)
 		{
 			if (!PR && phase_ptr->t_c > 0 && phase_ptr->p_c > 0)
 				PR = true;
-			n_g++;
 		}
 		gas_phase_ptr->Set_total_moles(gas_phase_ptr->Get_total_moles() + gas_unknowns[i]->moles);
 	}
diff --git a/phreeqcpp/model.cpp b/phreeqcpp/model.cpp
index 9bebfc87..bf8d8fd7 100644
--- a/phreeqcpp/model.cpp
+++ b/phreeqcpp/model.cpp
@@ -2543,7 +2543,6 @@ int Phreeqc::
 calc_gas_pressures(void)
 /* ---------------------------------------------------------------------- */
 {
-	int n_g = 0;
 	LDBLE lp, V_m = 0;
 	class rxn_token *rxn_ptr;
 	std::vector<class phase *> phase_ptrs;
@@ -2576,7 +2575,6 @@ calc_gas_pressures(void)
 			phase_ptrs.push_back(phase_ptr);
 			if (!PR && phase_ptr->t_c > 0 && phase_ptr->p_c > 0)
 				PR = true;
-			n_g++;
 		}
 		if (iterations > 2 && gas_phase_ptr->Get_type() == cxxGasPhase::GP_VOLUME)
 		{
@@ -3778,7 +3776,6 @@ residuals(void)
 	int converge;
 
 	LDBLE l_toler;
-	LDBLE sum_residual;
 	LDBLE sinh_constant;
 	LDBLE sum, sum1;
 	class master *master_ptr, *master_ptr1, *master_ptr2;
@@ -3786,7 +3783,6 @@ residuals(void)
 	int print_fail;
 	std::vector<LDBLE> cd_psi;
 	print_fail = FALSE;
-	sum_residual = 0.0;
 	sigmaddl = 0;
 	sum = 0;
 /*
@@ -4530,7 +4526,6 @@ residuals(void)
  *   Store residuals in array
  */
 		my_array[((size_t)i + 1) * (count_unknowns + 1) - 1] = residual[i];
-		sum_residual += fabs(residual[i]);
 	}
 /*
  *   Return
diff --git a/phreeqcpp/pitzer.cpp b/phreeqcpp/pitzer.cpp
index 77de08e5..b71f24d3 100644
--- a/phreeqcpp/pitzer.cpp
+++ b/phreeqcpp/pitzer.cpp
@@ -52,7 +52,7 @@ pitzer_tidy(void)
 	const char *string1, *string2;
 	int i, j, order;
 	int i0, i1, i2;
-	int count_pos, count_neg, count_neut, count[3], jj;
+	int count_neut, count[3], jj;
 	LDBLE z0, z1;
 	class pitz_param *pzp_ptr;
 	class theta_param *theta_param_ptr;
@@ -339,21 +339,21 @@ pitzer_tidy(void)
 			i0 = pitz_params[i]->ispec[0];
 			i1 = pitz_params[i]->ispec[1];
 			i2 = pitz_params[i]->ispec[2];
-			count_pos = count_neg = count_neut = 0;
+			count_neut = 0;
 			for (j = 0; j <= 2; j++)
 			{
-				if (spec[pitz_params[i]->ispec[j]]->z > 0)
-				{
-					count_pos++;
-				}
+				//if (spec[pitz_params[i]->ispec[j]]->z > 0)
+				//{
+				//	count_pos++;
+				//}
 				if (spec[pitz_params[i]->ispec[j]]->z == 0)
 				{
 					count_neut++;
 				}
-				if (spec[pitz_params[i]->ispec[j]]->z < 0)
-				{
-					count_neg++;
-				}
+				//if (spec[pitz_params[i]->ispec[j]]->z < 0)
+				//{
+				//	count_neg++;
+				//}
 			}
 			/* All neutral */
 			if (count_neut == 3)
diff --git a/phreeqcpp/prep.cpp b/phreeqcpp/prep.cpp
index 82b3125c..0d26ba98 100644
--- a/phreeqcpp/prep.cpp
+++ b/phreeqcpp/prep.cpp
@@ -1980,14 +1980,13 @@ get_list_master_ptrs(const char* cptr, class master *master_ptr)
  *   Output: space is allocated and a list of master species pointers is
  *           returned.
  */
-	int j, l, count_list;
+	int j, l;
 	char token[MAX_LENGTH];
 	std::vector<class master*> master_ptr_list;
 	class master *master_ptr0;
 /*
  *   Make list of master species pointers
  */
-	count_list = 0;
 	//master_ptr_list = unknown_alloc_master();
 	master_ptr0 = master_ptr;
 	if (master_ptr0 == master_ptr->s->primary)
@@ -2147,7 +2146,7 @@ mb_for_species_aq(int n)
  *                             by coef, usually moles.
  *        mb_unknowns.coef - coefficient of s[n] in equation or relation
  */
-	int i, j;
+	int i;
 	class master *master_ptr;
 	class unknown *unknown_ptr;
 
@@ -2223,7 +2222,6 @@ mb_for_species_aq(int n)
  */
 	if (use.Get_surface_ptr() != NULL && s[n]->type < H2O && dl_type_x != cxxSurface::NO_DL)
 	{
-		j = 0;
 		for (i = 0; i < count_unknowns; i++)
 		{
 			if (x[i]->type == SURFACE_CB)
@@ -2235,7 +2233,6 @@ mb_for_species_aq(int n)
 
 				store_mb_unknowns(unknown_ptr, s_diff_layer[n][charge_ptr->Get_name()].Get_g_moles_address(),
 								  s[n]->z, s_diff_layer[n][charge_ptr->Get_name()].Get_dg_g_moles_address());
-				j++;
 			}
 		}
 	}
diff --git a/phreeqcpp/spread.cpp b/phreeqcpp/spread.cpp
index 77ada3e7..5d7137b5 100644
--- a/phreeqcpp/spread.cpp
+++ b/phreeqcpp/spread.cpp
@@ -1141,7 +1141,7 @@ copy_token_tab(std::string& token, const char **cptr)
  *      EOL,
  *      UNKNOWN.
  */
-	int i, return_value;
+	int return_value;
 	char c;
 /*
  *   Strip leading spaces
@@ -1180,7 +1180,6 @@ copy_token_tab(std::string& token, const char **cptr)
 /*
  *   Begin copying to token
  */
-	i = 0;
 	for (;;)
 	{
 		c = **cptr;
@@ -1197,7 +1196,6 @@ copy_token_tab(std::string& token, const char **cptr)
 		{
 			token.push_back(c);
 			(*cptr)++;
-			i++;
 		}
 	}
 	return (return_value);
diff --git a/phreeqcpp/tally.cpp b/phreeqcpp/tally.cpp
index 969b165d..131411e1 100644
--- a/phreeqcpp/tally.cpp
+++ b/phreeqcpp/tally.cpp
@@ -798,7 +798,6 @@ build_tally_table(void)
  */
 	int j, k, l, p, save_print_use;
 	size_t n;
-	int count_tt_pure_phase, count_tt_ss_phase, count_tt_kinetics;
 	class phase *phase_ptr;
 	char token[MAX_LENGTH];
 	const char* cptr;
@@ -871,7 +870,6 @@ build_tally_table(void)
 /*
  *   Count pure phases
  */
-	count_tt_pure_phase = 0;
 	if (Rxn_pp_assemblage_map.size() > 0)
 	{
 		/* 
@@ -904,7 +902,6 @@ build_tally_table(void)
 				/*
 				 * Add to table
 				 */
-				count_tt_pure_phase++;
 				n = count_tally_table_columns;
 				extend_tally_table();
 				tally_table[n].name = phase_ptr->name;
@@ -931,7 +928,6 @@ build_tally_table(void)
 /*
  *   Add solid-solution pure phases
  */
-	count_tt_ss_phase = 0;
 	if (Rxn_ss_assemblage_map.size() > 0)
 	{
 		/* 
@@ -964,7 +960,6 @@ build_tally_table(void)
 					/*
 					 * Add to table
 					 */
-					count_tt_ss_phase++;
 					n = count_tally_table_columns;
 					extend_tally_table();
 					tally_table[n].name = phase_ptr->name;
@@ -982,7 +977,6 @@ build_tally_table(void)
 /*
  *   Add kinetic reactants
  */
-	count_tt_kinetics = 0;
 	if (Rxn_kinetics_map.size() > 0)
 	{
 		std::map<int, cxxKinetics>::iterator it;
@@ -1006,7 +1000,6 @@ build_tally_table(void)
 				/*
 				 * Add to table
 				 */
-				count_tt_kinetics++;
 				n = count_tally_table_columns;
 				extend_tally_table();
 				tally_table[n].name = string_hsave(kinetics_comp_ptr->Get_rate_name().c_str());

From cbf9cc1d2a7565808fe75ee09adf1aa1c50fb277 Mon Sep 17 00:00:00 2001
From: David Parkhurst <dlparkhurst@gmail.com>
Date: Mon, 3 Apr 2023 18:31:48 -0600
Subject: [PATCH 058/384] Tony's viscosity with many examples

---
 RELEASE.TXT | 9 ++++++---
 1 file changed, 6 insertions(+), 3 deletions(-)

diff --git a/RELEASE.TXT b/RELEASE.TXT
index ced5abc2..98a4acbc 100644
--- a/RELEASE.TXT
+++ b/RELEASE.TXT
@@ -3,9 +3,12 @@ Version @PHREEQC_VER@: @PHREEQC_DATE@
 	February 28, 2023
   	-----------------
 	PhreeqcRM: 	Revised names for PhreeqcRM test case source and output 
-	files (Tests subdirectory of distribution). Added tests SimpleAdvect_cpp  
-    and SimpleAdvect_f90, which produce the same results as Advect_cpp
-    and Advect_f90, but with a minimal set of PhreeqcRM method calls. 	
+	files (Tests subdirectory of distribution). Added tests SimpleAdvect_cpp,  
+    SimpleAdvect_c and SimpleAdvect_f90. All transport results are the same for
+	Advect_cpp, Advect_c, and Advect_f90, SimpleAdvect_cpp,  
+    SimpleAdvect_c and SimpleAdvect_f90; however, the SimpleAdvect cases use
+    a minimal set of method calls, whereas the other cases demonstrate most
+    of the features of PhreeqcRM. 	
 
   	-----------------
 	February 26, 2023

From fd9eb5ee8ab232613fc558fa2e11f2c37cc21c5f Mon Sep 17 00:00:00 2001
From: David Parkhurst <dlparkhurst@gmail.com>
Date: Mon, 3 Apr 2023 18:31:48 -0600
Subject: [PATCH 059/384] Tony's viscosity with many examples

---
 Amm.dat     | 291 +++++++++++++++++++++++++++++++-------------------
 phreeqc.dat | 297 +++++++++++++++++++++++++++++++++-------------------
 pitzer.dat  |  98 ++++++++++-------
 3 files changed, 432 insertions(+), 254 deletions(-)

diff --git a/Amm.dat b/Amm.dat
index db9a8c37..3b7466d4 100644
--- a/Amm.dat
+++ b/Amm.dat
@@ -1,6 +1,5 @@
-# PHREEQC.DAT for calculating pressure dependence of reactions, with
-#   molal volumina of aqueous species and of minerals, and
-#   critical temperatures and pressures of gases used in Peng-Robinson's EOS.
+# PHREEQC.DAT for calculating temperature and pressure dependence of reactions, and the specific conductance and viscosity of the solution. Based on:
+#   diffusion coefficients and molal volumina of aqueous species, solubility and volume of minerals, and critical temperatures and pressures of gases in Peng-Robinson's EOS.
 # Details are given at the end of this file.
 
 SOLUTION_MASTER_SPECIES
@@ -64,38 +63,43 @@ SOLUTION_SPECIES
 H+ = H+
 	-gamma	9.0	0
 	-dw	9.31e-9  1000  0.46  1e-10 # The dw parameters are defined in ref. 3.
-# Dw(TK) = 9.31e-9 * exp(1000 / TK - 1000 / 298.15) * TK * 0.89 / (298.15 * viscos)
+# Dw(TK) = 9.31e-9 * exp(1000 / TK - 1000 / 298.15) * viscos_0_25 / viscos_0_tc
 # Dw(I) = Dw(TK) * exp(-0.46 * DH_A * |z_H+| * I^0.5 / (1 + DH_B * I^0.5 * 1e-10 / (1 + I^0.75)))
+	-viscosity  9.35e-2  -8.31e-2  2.487e-2  4.49e-4  2.01e-2  1.570 # for viscosity parameters see ref. 4
 e- = e-
 H2O = H2O
 # H2O + 0.01e- = H2O-0.01; -log_k -9 # aids convergence
 Ca+2 = Ca+2
 	-gamma	5.0	0.1650
 	-dw	0.793e-9  97  3.4  24.6
-	-Vm  -0.3456  -7.252  6.149  -2.479  1.239  5  1.60  -57.1  -6.12e-3  1 # ref. 1
+	-Vm  -0.3456  -7.252  6.149  -2.479  1.239  5  1.60  -57.1  -6.12e-3  1 # The apparent volume parameters are defined in ref. 1 & 2
+	-viscosity  0.359  -0.158  4.2e-2  1.5e-3  8.04e-3  2.30 # ref. 4, CaCl2 < 6 M
 Mg+2 = Mg+2
 	-gamma	5.5	0.20
 	-dw	0.705e-9  111  2.4  13.7
-	-Vm  -1.410  -8.6  11.13  -2.39  1.332  5.5  1.29  -32.9  -5.86e-3  1 # ref. 1
+	-Vm  -1.410  -8.6  11.13  -2.39  1.332  5.5  1.29  -32.9  -5.86e-3  1
+	-viscosity  0.426  0  0  1.66e-3  4.32e-3  2.461
 Na+ = Na+
 	-gamma	4.0	 0.075
 	-gamma	4.08 0.082 # halite solubility
 	-dw	1.33e-9  122  1.52  3.70
-	-Vm   2.28  -4.38  -4.1  -0.586  0.09  4  0.3  52  -3.33e-3  0.566 # ref. 1
+	-Vm   2.28  -4.38  -4.1  -0.586  0.09  4  0.3  52  -3.33e-3  0.566
 # for calculating densities (rho) when I > 3...
 	# -Vm   2.28  -4.38  -4.1  -0.586  0.09  4  0.3  52  -3.33e-3  0.45
+	-viscosity  0.1387  -8.66e-2  1.25e-2  1.45e-2  7.5e-3  1.062
 K+ = K+
 	-gamma	3.5	0.015
 	-dw	1.96e-9  395  2.5  21
-	-Vm  3.322  -1.473  6.534  -2.712  9.06e-2  3.5  0  29.7  0  1 # ref. 1
+	-Vm  3.322  -1.473  6.534  -2.712  9.06e-2  3.5  0  29.7  0  1
+	-viscosity  0.116  -0.191  1.52e-2  1.40e-2  2.59e-2  0.9028
 Fe+2 = Fe+2
 	-gamma	6.0	0
 	-dw	 0.719e-9
-	-Vm  -0.3255  -9.687  1.536  -2.379  0.3033  6  -4.21e-2  39.7  0  1 # ref. 1
+	-Vm  -0.3255  -9.687  1.536  -2.379  0.3033  6  -4.21e-2  39.7  0  1
 Mn+2 = Mn+2
 	-gamma	6.0	0
 	-dw	 0.688e-9
-	-Vm  -1.10  -8.03  4.08  -2.45  1.4  6  8.07  0  -1.51e-2  0.118 # ref. 2
+	-Vm  -1.10  -8.03  4.08  -2.45  1.4  6  8.07  0  -1.51e-2  0.118
 Al+3 = Al+3
 	-gamma	9.0	0
 	-dw	 0.559e-9
@@ -103,12 +107,14 @@ Al+3 = Al+3
 Ba+2 = Ba+2
 	-gamma  5.0  0
 	-gamma	4.0  0.153 # Barite solubility
-	-dw 0.848e-9  46
-	-Vm  2.063  -10.06  1.9534  -2.36  0.4218  5  1.58  -12.03  -8.35e-3  1 # ref. 1
+	-dw 0.848e-9  100
+	-Vm  2.063  -10.06  1.9534  -2.36  0.4218  5  1.58  -12.03  -8.35e-3  1
+	-viscosity  0.338  -0.227  1.39e-2  3.07e-2  0  0.768
 Sr+2 = Sr+2
 	-gamma	5.260	0.121
 	-dw	 0.794e-9  161
-	-Vm  -1.57e-2  -10.15  10.18  -2.36  0.860  5.26  0.859  -27.0  -4.1e-3  1.97 # ref. 1
+	-Vm  -1.57e-2  -10.15  10.18  -2.36  0.860  5.26  0.859  -27.0  -4.1e-3  1.97
+	-viscosity  0.472  -0.252  5.51e-3  3.67e-3  0  1.876
 H4SiO4 = H4SiO4
 	-dw	 1.10e-9
 	-Vm  10.5  1.7  20  -2.7  0.1291 # supcrt + 2*H2O in a1
@@ -116,56 +122,63 @@ Cl- = Cl-
 	-gamma	3.5	  0.015
 	-gamma	3.63  0.017 # cf. pitzer.dat
 	-dw	2.03e-9  194  1.6  6.9
-	-Vm  4.465  4.801  4.325  -2.847  1.748  0  -0.331  20.16  0  1 # ref. 1
+	-Vm  4.465  4.801  4.325  -2.847  1.748  0  -0.331  20.16  0  1
+	-viscosity   0  0  0  0  0  0  1 # the reference solute
 CO3-2 = CO3-2
 	-gamma	5.4	0
-	-dw	0.955e-9  0  1.12  2.84
-	-Vm  5.95  0  0  -5.67  6.85  0  1.37  106  -0.0343  1 # ref. 1
+        -dw	0.955e-9  27.4  13.7  94.1
+	-Vm  8.61  -10.26  -19.54  -0.150  4.63  0  3.32  0  -3.56e-2  0.770
+	-viscosity  0  0.289  3.70e-2  5e-5  -3.03e-2  2.013  -2.04
 SO4-2 = SO4-2
 	-gamma	5.0	-0.04
-	-dw	1.07e-9  34  2.08  13.4
-	-Vm  8.0  2.3  -46.04  6.245  3.82  0  0  0  0  1 # ref. 1
+	-dw	1.07e-9  187  2.64  22.6
+        -Vm  9.379  3.26  0  -7.13  4.30  0  0  0  -3.73e-2  0 # with analytical_expressions for log K of NaSO4-, KSO4- & MgSO4, 0 - 200 oC
+	-viscosity  -1.83  1.907  4.8e-4  1.7e-3  -1.60e-2  4.40  -0.143
 NO3- = NO3-
 	-gamma	3.0	0
 	-dw	1.9e-9  184  1.85  3.85
-	-Vm  6.32  6.78  0  -3.06  0.346  0  0.93  0  -0.012  1 # ref. 1
+	-Vm  6.32  6.78  0  -3.06  0.346  0  0.93  0  -0.012  1
+	-viscosity  8.37e-2  -0.458  1.54e-2  0.340  1.79e-2  5.02e-2  0.7381
 AmmH+ = AmmH+
 	-gamma	2.5	0
 	-dw	1.98e-9  312  0.95  4.53
-	-Vm  4.837  2.345  5.522  -2.88 1.096  3  -1.456  75.0  7.17e-3  1 # ref. 1
+	-Vm  4.837  2.345  5.522  -2.88 1.096  3  -1.456  75.0  7.17e-3  1
+	-viscosity  7.25e-2  -0.142  1.97e-2  8.44e-3  3.92e-2  0.945
 H3BO3 = H3BO3
 	-dw	1.1e-9
 	-Vm 7.0643  8.8547  3.5844  -3.1451 -.2000  # supcrt
 PO4-3 = PO4-3
 	-gamma	4.0	0
 	-dw	 0.612e-9
-	-Vm   1.24  -9.07  9.31  -2.4  5.61  0  0  0  -1.41e-2  1 # ref. 2
+	-Vm   1.24  -9.07  9.31  -2.4  5.61  0  0  0  -1.41e-2  1
 F- = F-
 	-gamma	3.5	0
-	-dw	 1.46e-9
-	-Vm   0.928  1.36  6.27  -2.84  1.84  0  0  -0.318  0  1 # ref. 2
+	-dw	 1.46e-9  10
+	-Vm   0.928  1.36  6.27  -2.84  1.84  0  0  -0.318  0  1
 Li+ = Li+
 	-gamma	6.0	0
 	-dw	 1.03e-9  80
 	-Vm  -0.419  -0.069  13.16  -2.78  0.416  0  0.296  -12.4  -2.74e-3  1.26 # ref. 2 and Ellis, 1968, J. Chem. Soc. A, 1138
+	-viscosity  0.162  -2.45e-2  3.73e-2  9.7e-4  8.1e-4  2.087
 Br- = Br-
 	-gamma	3.0	0
 	-dw	 2.01e-9  258
-	-Vm   6.72  2.85  4.21  -3.14  1.38  0  -9.56e-2  7.08  -1.56e-3  1 # ref. 2
+	-Vm   6.72  2.85  4.21  -3.14  1.38  0  -9.56e-2  7.08  -1.56e-3  1
+	-viscosity  -1.15e-2  -5.75e-2  5.72e-2  1.46e-2  0.116  0.9295  0.820
 Zn+2 = Zn+2
 	-gamma	5.0	0
 	-dw	 0.715e-9
-	-Vm  -1.96  -10.4  14.3  -2.35  1.46  5  -1.43  24  1.67e-2  1.11 # ref. 2
+	-Vm  -1.96  -10.4  14.3  -2.35  1.46  5  -1.43  24  1.67e-2  1.11
 Cd+2 = Cd+2
 	-dw	 0.717e-9
-	-Vm   1.63  -10.7  1.01  -2.34  1.47  5  0  0  0  1 # ref. 2
+	-Vm   1.63  -10.7  1.01  -2.34  1.47  5  0  0  0  1
 Pb+2 = Pb+2
 	-dw	 0.945e-9
 	-Vm  -.0051  -7.7939  8.8134  -2.4568  1.0788 4.5 # supcrt
 Cu+2 = Cu+2
 	-gamma	6.0	0
 	-dw	 0.733e-9
-	-Vm   -1.13  -10.5  7.29  -2.35  1.61  6  9.78e-2  0  3.42e-3  1 # ref. 2
+	-Vm   -1.13  -10.5  7.29  -2.35  1.61  6  9.78e-2  0  3.42e-3  1
 # redox-uncoupled gases
 Hdg = Hdg # H2
 	-dw	 5.13e-9
@@ -175,19 +188,20 @@ Oxg = Oxg # O2
 	-Vm  5.7889  6.3536  3.2528  -3.0417  -0.3943 # supcrt
 Mtg = Mtg # CH4
 	-dw   1.85e-9
-	-Vm   9.01  -1.11  0  -1.85  -1.50 # ref. 1 + Hnedkovsky et al., 1996, JCT 28, 125
+	-Vm   9.01  -1.11  0  -1.85  -1.50 # Hnedkovsky et al., 1996, JCT 28, 125
 Ntg = Ntg # N2
 	-dw	 1.96e-9
 	-Vm 7 # Pray et al., 1952, IEC 44. 1146
 H2Sg = H2Sg # H2S
 	-dw	 2.1e-9
-        -Vm  1.39  28.3  0  -7.22  -0.59 # ref. 1 + Hnedkovsky et al., 1996, JCT 28, 125
+        -Vm  1.39  28.3  0  -7.22  -0.59 # Hnedkovsky et al., 1996, JCT 28, 125
 # aqueous species
 H2O = OH- + H+
 	-analytic  293.29227  0.1360833  -10576.913  -123.73158  0  -6.996455e-5
 	-gamma	3.5	0
 	-dw	 5.27e-9  548  0.52  1e-10
-	-Vm  -9.66  28.5  80.0 -22.9 1.89 0 1.09 0 0 1 # ref. 1
+	-Vm  -9.66  28.5  80.0 -22.9 1.89 0 1.09 0 0 1
+	-viscosity  -1.02e-1  0.189  9.4e-3  -4e-5  0  3.281  -2.053 # < 5 M Li,Na,KOH
 2 H2O = O2 + 4 H+ + 4 e-
 	-log_k	-86.08
 	-delta_h 134.79 kcal
@@ -198,19 +212,25 @@ H2O = OH- + H+
 	-delta_h -1.759 kcal
 	-dw	 5.13e-9
 	-Vm 6.52  0.78  0.12 # supcrt
+H+ + Cl- = HCl
+	-log_k  -0.5
+	-analytical_expression  0.334  -2.684e-3  1.015 # from Pitzer.dat, up to 15 M HCl, 0 - 50�C
+	-gamma  0  0.4256
+	-viscosity  0.921  -0.765  8.32e-3  8.25e-4  2.53e-3 4.223
 CO3-2 + H+ = HCO3-
 	-log_k	10.329
 	-delta_h -3.561	kcal
-	-analytic	107.8871	0.03252849	-5151.79	-38.92561	563713.9
+	-analytic  107.8871  0.03252849  -5151.79  -38.92561  563713.9
 	-gamma	5.4      0
-	-dw	1.18e-9  0  1.43  1e-10
-	-Vm  8.472  0  -11.5  0  1.56  0  0  146  3.16e-3  1 # ref. 1
+	-dw	1.18e-9  -163  0.808  -3.18
+	-Vm  9.14  -1.64  -12.00  0  1.63  0  0  132  0  0.667
+	-viscosity  0  0.670  1.03e-2  0  0  0  1.082
 CO3-2 + 2 H+ = CO2 + H2O
 	-log_k	16.681
 	-delta_h -5.738	kcal
 	-analytic	464.1965	0.09344813	-26986.16	-165.75951	2248628.9
 	-dw	 1.92e-9
-	-Vm   7.29  0.92  2.07  -1.23  -1.60 # ref. 1 + McBride et al. 2015, JCED 60, 171
+	-Vm   7.29  0.92  2.07  -1.23  -1.60 # McBride et al. 2015, JCED 60, 171
 2CO2 = (CO2)2 # activity correction for CO2 solubility at high P, T
 	-log_k -1.8
 	-analytical_expression  8.68  -0.0103  -2190
@@ -219,13 +239,13 @@ CO3-2 + 10 H+ + 8 e- = CH4 + 3 H2O
 	-log_k	41.071
 	-delta_h -61.039 kcal
 	-dw   1.85e-9
-	-Vm   9.01  -1.11  0  -1.85  -1.50 # ref. 1 + Hnedkovsky et al., 1996, JCT 28, 125
+	-Vm   9.01  -1.11  0  -1.85  -1.50 # Hnedkovsky et al., 1996, JCT 28, 125
 SO4-2 + H+ = HSO4-
 	-log_k	1.988
 	-delta_h 3.85	kcal
 	-analytic	-56.889	0.006473	2307.9	19.8858
 	-dw	 1.33e-9
-	-Vm 8.2 9.2590  2.1108  -3.1618 1.1748  0 -0.3 15 0 1 # ref. 1
+	-Vm 8.2 9.2590  2.1108  -3.1618 1.1748  0 -0.3 15 0 1
 HS- = S-2 + H+
 	-log_k	-12.918
 	-delta_h 12.1	kcal
@@ -242,7 +262,7 @@ HS- + H+ = H2S
 	-delta_h -5.30	kcal
 	-analytical  -11.17  0.02386  3279.0
 	-dw	 2.1e-9
-        -Vm  1.39  28.3  0  -7.22  -0.59 # ref. 1 + Hnedkovsky et al., 1996, JCT 28, 125
+        -Vm  1.39  28.3  0  -7.22  -0.59 # Hnedkovsky et al., 1996, JCT 28, 125
 2H2S = (H2S)2 # activity correction for H2S solubility at high P, T
 	-analytical_expression   10.227  -0.01384  -2200
 	-Vm   36.41  -71.95  0  0  2.58
@@ -272,16 +292,19 @@ AmmH+ = Amm + H+
 	-delta_h 12.48	kcal
 	-analytic  0.6322  -0.001225  -2835.76
 	-dw	 2.28e-9
-	-Vm   6.69  2.8  3.58  -2.88  1.43 # ref. 2
+	-Vm   6.69  2.8  3.58  -2.88  1.43
 #NO3- + 10 H+ + 8 e- = AmmH+ + 3 H2O
 #	-log_k	119.077
 #	-delta_h -187.055	kcal
 #	-gamma	2.5	0
-#	-Vm  4.837  2.345  5.522  -2.88 1.096  3  -1.456  75.0  7.17e-3  1 # ref. 1
-
+#	-Vm  4.837  2.345  5.522  -2.88 1.096  3  -1.456  75.0  7.17e-3  1
 AmmH+ + SO4-2 = AmmHSO4-
-	-log_k	1.11
-	-Vm   14.0  0  -35.2  0  0  0  12.3  0  -0.141  1 # ref. 2
+        -log_k  1.1
+        -delta_h  -0.47 kcal
+        -gamma  0  0
+        -Vm   13.69  0  -33.54  0  0  0  11.99  0  -0.134  1
+        -dw 7.46e-10
+        -viscosity  -0.109  0.242  1.218e-3  -3.14e-2  8.9e-3  1.631  0.255
 H3BO3 = H2BO3- + H+
 	-log_k	-9.24
 	-delta_h 3.224	kcal
@@ -302,17 +325,17 @@ PO4-3 + H+ = HPO4-2
 	-delta_h -3.530	kcal
 	-gamma	5.0	0
 	-dw	0.69e-9
-	-Vm   3.52  1.09  8.39  -2.82  3.34  0  0  0  0  1 # ref. 2
+	-Vm   3.52  1.09  8.39  -2.82  3.34  0  0  0  0  1
 PO4-3 + 2 H+ = H2PO4-
 	-log_k	19.553
 	-delta_h -4.520	kcal
 	-gamma	5.4	0
 	-dw	 0.846e-9
-	-Vm   5.58  8.06  12.2  -3.11  1.3  0  0  0  1.62e-2  1 # ref. 2
+	-Vm   5.58  8.06  12.2  -3.11  1.3  0  0  0  1.62e-2  1
 PO4-3 + 3H+ = H3PO4
 	log_k	21.721 # log_k and delta_h from minteq.v4.dat, NIST46.3
 	delta_h	-10.1	kJ
-	-Vm   7.47  12.4  6.29  -3.29  0 # ref. 2
+	-Vm   7.47  12.4  6.29  -3.29  0
 H+ + F- = HF
 	-log_k	3.18
 	-delta_h 3.18	kcal
@@ -372,16 +395,25 @@ Mg+2 + CO3-2 = MgCO3
 	-Vm  -.5837  -9.2067  9.3687  -2.3984  -.0300 # supcrt
 Mg+2 + H+ + CO3-2 = MgHCO3+
 	-log_k	11.399
-	-delta_h -2.771	kcal
+	-delta_h -2.771 kcal
 	-analytic	48.6721	0.03252849	-2614.335	-18.00263	563713.9
 	-gamma	4.0	0
 	-dw 4.78e-10
 	-Vm  2.7171  -1.1469  6.2008  -2.7316  .5985 4 # supcrt
 Mg+2 + SO4-2 = MgSO4
-	-log_k	2.37
-	-delta_h 4.550	kcal
-	-dw 4.45e-10
-	-Vm  2.4  -0.97  6.1  -2.74  # est'd
+        -log_k  2.42; -delta_h  19.0 kJ
+        -analytical_expression  0  9.64e-3  -136 # mean salt gamma from Pitzer.dat and epsomite/hexahydrite/kieserite solubilities, 0 - 200 oC
+        -gamma  0  0.20
+        -Vm  13.18  -25.67  -21.23  0  0.800  0  0  0  0  0
+        -dw 4.45e-10
+        -viscosity  -0.590  0.768  -3.8e-4  0.283  1.1e-3  1.09  0
+SO4-2 + MgSO4 = Mg(SO4)2-2
+        -log_k  0.52; -delta_h  -13.6 kJ
+        -analytical_expression  0  -1.51e-3  0  0  8.604e4 # mean salt gamma from Pitzer.dat and epsomite/hexahydrite/kieserite solubilities, 0 - 200 oC
+        -gamma  7  0.047
+        -Vm  12.725  -28.73  0.219  0  -0.264  0  23.44  0  0.213  5.1e-2
+        -Dw   1e-9  -2926  6.10e-2  -5.41
+        -viscosity  -0.162  9.6e-4  -4.65e-2  0.179  1.56e-2  1.66  0
 Mg+2 + PO4-3 = MgPO4-
 	-log_k	6.589
 	-delta_h 3.10	kcal
@@ -400,40 +432,43 @@ Mg+2 + F- = MgF+
 	-Vm  .6494  -6.1958  8.1852  -2.5229  .9706 4.5 # supcrt
 Na+ + OH- = NaOH
 	-log_k	-10 # remove this complex
-Na+ + CO3-2 = NaCO3-
-	-log_k	1.27
-	-delta_h 8.91 kcal
-	-dw  1.2e-9  0  1e-10  1e-10
-	-Vm  3.89  -8.23e-4  20  -9.44  3.02  9.05e-3  3.07  0  0.0233  1 # ref. 1
-Na+ + HCO3- = NaHCO3
-	-log_k  -0.25
-	-delta_h  -1 kcal
-	-dw 6.73e-10
-	-Vm  0.431 # ref. 1
+# Na+ + CO3-2 = NaCO3- # the HCO3- and CO3-2 cmplxs are not necessary for the SC
+	# -log_k	1.27
+	# -delta_h 8.91 kcal
+	# -dw  1.2e-9  -400  1e-10  1e-10
+	# -Vm  3.812  0.196  20.0  -9.60  3.02  1e-5  2.65  0  2.54e-2  1
+	# -viscosity  0.104  -1.65  0.169  8.66e-2  2.60e-2  1.76  -0.90
+# Na+ + HCO3- = NaHCO3
+	# -log_k  0.14
+	# -delta_h  -6.71 kcal
+	# -dw 6.73e-10  -400  1e-10  1e-10
+	# -Vm   6.22
+	# -viscosity  -0.026  0  0  -0.182  0  3
 Na+ + SO4-2 = NaSO4-
-	-log_k	0.7
-	-delta_h 1.120	kcal
-	-gamma	5.4	0
-	-dw  1.33e-9  0  0.57  1e-10
-	-Vm  1e-5  16.4  -0.0678  -1.05  4.14  0  6.86  0  0.0242  0.53 # ref. 1
+        -log_k   0.6; -delta_h -14.4 kJ
+        -analytical_expression  -7.99  1.637e-2  0  0  3.29e5 # mirabilite/thenardite solubilities, 0 - 200 oC
+        -gamma 0 0
+        -Vm   9.993  -8.75  0  -2.95  2.59  0  8.40  0  -1.82e-2  0.672
+        -dw   1.183e-9  438  1e-10  1e-10
+        -viscosity  7.94e-2  6.96e-2  1.51e-2  7.62e-2  2.84e-2  1.74  0.120
 Na+ + HPO4-2 = NaHPO4-
 	-log_k	0.29
 	-gamma	5.4	0
-	-Vm    5.2  8.1  13  -3  0.9  0  0  1.62e-2  1 # ref. 2
+	-Vm    5.2  8.1  13  -3  0.9  0  0  1.62e-2  1
 Na+ + F- = NaF
 	-log_k	-0.24
 	-Vm  2.7483  -1.0708  6.1709  -2.7347  -.030 # supcrt
 K+ + SO4-2 = KSO4-
-	-log_k	0.85
-	-delta_h 2.250	kcal
-	-analytical  3.106  0.0  -673.6
-	-gamma	5.4	0
-	-dw  1.5e-9  0  1e-10  1e10
-	-Vm  6.8  7.06 3.0   -2.07  1.1  0  0  0  0  1 # ref. 1
+        -log_k   0.6; -delta_h -10.4 kJ
+        -analytical_expression  -4.022  8.217e-3  0  0  1.90e5 # arcanite solubility, 0 - 200 oC
+        -gamma  0  8.3e-3
+        -Vm  8.942  -5.05  -15.03  0  3.61  0  25.14  0  -5.06e-2  0.166
+        -dw  5.11e-10  1694  -0.587  -4.43
+        -viscosity  -2.71  3.09  6e-4  -0.629  9.38e-2  0.778  0.975
 K+ + HPO4-2 = KHPO4-
 	-log_k	0.29
 	-gamma	5.4	0
-	-Vm   5.4  8.1  19  -3.1  0.7  0  0  0  1.62e-2  1 # ref. 2
+	-Vm   5.4  8.1  19  -3.1  0.7  0  0  0  1.62e-2  1
 Fe+2 + H2O = FeOH+ + H+
 	-log_k	-9.5
 	-delta_h 13.20	kcal
@@ -451,7 +486,7 @@ Fe+2 + HCO3- = FeHCO3+
 Fe+2 + SO4-2 = FeSO4
 	-log_k	2.25
 	-delta_h 3.230	kcal
-	-Vm   -13  0  123 # ref. 2
+	-Vm   -13  0  123
 Fe+2 + HSO4- = FeHSO4+
 	-log_k	1.08
 Fe+2 + 2HS- = Fe(HS)2
@@ -539,14 +574,14 @@ Mn+2 + 3H2O = Mn(OH)3- + 3H+
 Mn+2 + Cl- = MnCl+
 	-log_k	0.61
 	-gamma	5.0	0
-	-Vm   7.25  -1.08  -25.8  -2.73  3.99  5  0  0  0  1 # ref. 2
+	-Vm   7.25  -1.08  -25.8  -2.73  3.99  5  0  0  0  1
 Mn+2 + 2 Cl- = MnCl2
 	-log_k	0.25
-	-Vm   1e-5  0  144 # ref. 2
+	-Vm   1e-5  0  144
 Mn+2 + 3 Cl- = MnCl3-
 	-log_k	-0.31
 	-gamma	5.0	0
-	-Vm   11.8  0  0  0  2.4  0  0  0  3.6e-2  1 # ref. 2
+	-Vm   11.8  0  0  0  2.4  0  0  0  3.6e-2  1
 Mn+2 + CO3-2 = MnCO3
 	-log_k	4.9
 Mn+2 + HCO3- = MnHCO3+
@@ -555,11 +590,11 @@ Mn+2 + HCO3- = MnHCO3+
 Mn+2 + SO4-2 = MnSO4
 	-log_k	2.25
 	-delta_h 3.370	kcal
-	-Vm  -1.31  -1.83  62.3  -2.7 # ref. 2
+	-Vm  -1.31  -1.83  62.3  -2.7
 Mn+2 + 2 NO3- = Mn(NO3)2
 	-log_k	0.6
 	-delta_h -0.396	kcal
-	-Vm  6.16  0  29.4  0  0.9 # ref. 2
+	-Vm  6.16  0  29.4  0  0.9
 Mn+2 + F- = MnF+
 	-log_k	0.84
 	-gamma	5.0	0
@@ -572,7 +607,7 @@ Al+3 + H2O = AlOH+2 + H+
 	-delta_h 11.49	kcal
 	-analytic	-38.253	0.0	-656.27	14.327
 	-gamma	5.4	0
-	-Vm   -1.46  -11.4  10.2  -2.31  1.67  5.4  0  0  0  1  # ref. 2 and Barta and Hepler, 1986, Can. J. Chem. 64, 353.
+	-Vm   -1.46  -11.4  10.2  -2.31  1.67  5.4  0  0  0  1  # Barta and Hepler, 1986, Can. J. Chem. 64, 353.
 Al+3 + 2 H2O = Al(OH)2+ + 2 H+
 	-log_k	-10.1
 	-delta_h 26.90	kcal
@@ -691,11 +726,11 @@ Cu+2 + Cl- = CuCl+
 	-log_k	  0.43
 	-delta_h 8.65 kcal
 	-gamma  4.0  0
-	-Vm   -4.19  0  30.4  0  0  4  0  0  1.94e-2  1 # ref. 2
+	-Vm   -4.19  0  30.4  0  0  4  0  0  1.94e-2  1
 Cu+2 + 2Cl- = CuCl2 
 	-log_k	  0.16
 	-delta_h 10.56 kcal
-	-Vm   26.8  0  -136 # ref. 2
+	-Vm   26.8  0  -136
 Cu+2 + 3Cl- = CuCl3-
 	-log_k	  -2.29
 	-delta_h 13.69 kcal
@@ -723,7 +758,7 @@ Cu+2 + 4 H2O = Cu(OH)4-2 + 4 H+
 Cu+2 + SO4-2 = CuSO4
 	-log_k	2.31
 	-delta_h 1.220	kcal
-	-Vm   5.21  0  -14.6 # ref. 2
+	-Vm   5.21  0  -14.6
 Cu+2 + 3HS- = Cu(HS)3-
 	-log_k  25.9
 Zn+2 + H2O = ZnOH+ + H+
@@ -739,21 +774,21 @@ Zn+2 + Cl- = ZnCl+
 	-log_k	0.43
 	-delta_h 7.79 kcal
 	-gamma  4.0  0
-	-Vm   14.8  -3.91  -105.7  -2.62  0.203  4  0  0  -5.05e-2  1 # ref. 2
+	-Vm   14.8  -3.91  -105.7  -2.62  0.203  4  0  0  -5.05e-2  1
 Zn+2 + 2 Cl- = ZnCl2
 	-log_k	0.45
 	-delta_h 8.5 kcal
-	-Vm   -10.1  4.57  241  -2.97  -1e-3 # ref. 2
+	-Vm   -10.1  4.57  241  -2.97  -1e-3
 Zn+2 + 3Cl- = ZnCl3-
 	-log_k	0.5
 	-delta_h 9.56 kcal
 	-gamma  4.0  0
-	-Vm   0.772  15.5  -0.349  -3.42  1.25  0  -7.77  0  0  1 # ref. 2 
+	-Vm   0.772  15.5  -0.349  -3.42  1.25  0  -7.77  0  0  1 
 Zn+2 + 4Cl- = ZnCl4-2
 	-log_k	0.2
 	-delta_h 10.96 kcal
 	-gamma  5.0  0
-	-Vm   28.42  28  -5.26  -3.94  2.67  0  0  0  4.62e-2 1 # ref. 2
+	-Vm   28.42  28  -5.26  -3.94  2.67  0  0  0  4.62e-2 1
 Zn+2 + H2O + Cl- = ZnOHCl + H+ 
 	-log_k  -7.48  
 Zn+2 + 2HS- = Zn(HS)2
@@ -769,10 +804,10 @@ Zn+2 + HCO3- = ZnHCO3+
 Zn+2 + SO4-2 = ZnSO4
 	-log_k	2.37
 	-delta_h 1.36 kcal
-	-Vm   2.51  0  18.8 # ref. 2
+	-Vm   2.51  0  18.8
 Zn+2 + 2SO4-2 = Zn(SO4)2-2
 	-log_k	3.28
-	-Vm    10.9  0  -98.7  0  0  0  24  0 -0.236  1 # ref. 2
+	-Vm    10.9  0  -98.7  0  0  0  24  0 -0.236  1
 Zn+2 + Br- = ZnBr+ 
 	-log_k  -0.58
 Zn+2 + 2Br- = ZnBr2
@@ -798,19 +833,19 @@ Cd+2 + H2O + Cl- = CdOHCl + H+
 Cd+2 + NO3- = CdNO3+
 	-log_k  0.4
 	-delta_h -5.2 kcal
-	-Vm   5.95  0  -1.11  0  2.67  7  0  0  1.53e-2  1 # ref. 2
+	-Vm   5.95  0  -1.11  0  2.67  7  0  0  1.53e-2  1
 Cd+2 + Cl- = CdCl+
 	-log_k	1.98
 	-delta_h 0.59 kcal
-	-Vm   5.69  0  -30.2  0  0  6  0  0  0.112  1 # ref. 2
+	-Vm   5.69  0  -30.2  0  0  6  0  0  0.112  1
 Cd+2 + 2 Cl- = CdCl2
 	-log_k	2.6
 	-delta_h 1.24 kcal
-	-Vm   5.53 # ref. 2
+	-Vm   5.53
 Cd+2 + 3 Cl- = CdCl3-
 	-log_k	2.4
 	-delta_h 3.9 kcal
-	-Vm   4.6  0  83.9  0  0  0  0  0  0  1 # ref. 2
+	-Vm   4.6  0  83.9  0  0  0  0  0  0  1
 Cd+2 + CO3-2 = CdCO3
 	-log_k	2.9
 Cd+2 + 2CO3-2 = Cd(CO3)2-2
@@ -820,10 +855,10 @@ Cd+2 + HCO3- = CdHCO3+
 Cd+2 + SO4-2 = CdSO4
 	-log_k	2.46
 	-delta_h 1.08 kcal
-	-Vm   10.4  0  57.9 # ref. 2
+	-Vm   10.4  0  57.9
 Cd+2 + 2SO4-2 = Cd(SO4)2-2
 	-log_k	3.5
-	-Vm   -6.29  0  -93  0  9.5  7  0  0  0  1 # ref. 2
+	-Vm   -6.29  0  -93  0  9.5  7  0  0  0  1
 Cd+2 + Br- = CdBr+ 
 	-log_k  2.17
 	-delta_h -0.81 kcal
@@ -905,7 +940,7 @@ Calcite
 	CaCO3 = CO3-2 + Ca+2
 	-log_k	-8.48
 	-delta_h -2.297 kcal
-	-analytic 17.118  -0.046528  -3496 # 0 - 250°C, Ellis, 1959, Plummer and Busenberg, 1982
+	-analytic 17.118  -0.046528  -3496 # 0 - 250�C, Ellis, 1959, Plummer and Busenberg, 1982
 	-Vm 36.9 cm3/mol # MW (100.09 g/mol) / rho (2.71 g/cm3)
 Aragonite
 	CaCO3 = CO3-2 + Ca+2
@@ -917,7 +952,7 @@ Dolomite
 	CaMg(CO3)2 = Ca+2 + Mg+2 + 2 CO3-2
 	-log_k	-17.09
 	-delta_h  -9.436 kcal
-	-analytic  31.283  -0.0898  -6438 #  25°C: Hemingway and Robie, 1994; 50–175°C: Bénézeth et al., 2018, GCA 224, 262-275.
+	-analytic  31.283  -0.0898  -6438 #  25�C: Hemingway and Robie, 1994; 50�175�C: B�n�zeth et al., 2018, GCA 224, 262-275.
 	-Vm 64.5
 Siderite
 	FeCO3 = Fe+2 + CO3-2
@@ -967,6 +1002,35 @@ Barite
 	-delta_h  6.35 kcal
 	-analytical_expression  -282.43  -8.972e-2  5822  113.08 # Blount 1977; Templeton, 1960
 	-Vm 52.9
+Arcanite
+	K2SO4  =  SO4-2 + 2 K+
+	log_k   -1.776; -delta_h 5 kcal
+	-analytical_expression   674.142  0.30423  -18037  -280.236  0  -1.44055e-4 # ref. 3
+	# Note, the Linke and Seidell data may give subsaturation in other xpt's, SI = -0.06
+	-Vm 65.5
+Mirabilite
+	Na2SO4:10H2O  =  SO4-2 + 2 Na+ + 10 H2O
+	-analytical_expression  -301.9326  -0.16232  0  141.078 # ref. 3
+	Vm 216
+Thenardite
+	Na2SO4 = 2 Na+ + SO4-2
+	-analytical_expression  57.185  8.6024e-2  0  -30.8341  0  -7.6905e-5 # ref. 3
+	-Vm 52.9
+Epsomite
+        MgSO4:7H2O  =  Mg+2 + SO4-2 + 7 H2O
+        log_k      -1.74; -delta_h 10.57 kJ
+        -analytical_expression  -3.59  6.21e-3
+        Vm 147
+Hexahydrite
+        MgSO4:6H2O  =  Mg+2 + SO4-2 + 6 H2O
+        log_k      -1.57; -delta_h 2.35 kJ
+        -analytical_expression  -1.978  1.38e-3
+        Vm 132
+Kieserite
+        MgSO4:H2O  =  Mg+2 + SO4-2 + H2O
+        log_k      -1.16; -delta_h 9.22 kJ
+        -analytical_expression  29.485  -5.07e-2  0  -2.662  -7.95e5
+        Vm 53.8
 Hydroxyapatite
 	Ca5(PO4)3OH + 4 H+ = H2O + 3 HPO4-2 + 5 Ca+2
 	-log_k	 -3.421
@@ -1131,9 +1195,7 @@ CO2(g)
 H2O(g)
 	H2O = H2O
 	-log_k  1.506; delta_h -44.03 kJ
-	-T_c  647.3
-	-P_c  217.60
-	-Omega 0.344
+	-T_c  647.3; -P_c  217.60; -Omega 0.344
 	-analytic   -16.5066 -2.0013E-3  2710.7  3.7646  0 2.24E-6
 O2(g)
 	O2 = O2
@@ -1155,12 +1217,12 @@ H2S(g)
 	H2S  =  H+ + HS-
 	log_k	   -7.93
 	-delta_h   9.1
-	-analytic -45.07  -0.02418  0  17.9205 # H2S solubilities, 0 - 300°C, 1 - 987 atm, Jiang et al., 2020, CG 555, 119816
+	-analytic -45.07  -0.02418  0  17.9205 # H2S solubilities, 0 - 300�C, 1 - 987 atm, Jiang et al., 2020, CG 555, 119816
 	-T_c  373.2; -P_c  88.20; -Omega 0.1
 CH4(g)
 	CH4 = CH4
 	-log_k -2.8
-	-analytic   10.44  -7.65e-3  -6669  0  1.014e6 # CH4 solubilities 25 - 100°C
+	-analytic   10.44  -7.65e-3  -6669  0  1.014e6 # CH4 solubilities 25 - 100�C
 	-T_c  190.6 ; -P_c   45.40 ; -Omega 0.008
 Amm(g)
 	Amm = Amm
@@ -1183,13 +1245,13 @@ Ntg(g)
 Mtg(g)
 	Mtg = Mtg
 	-log_k -2.8
-	-analytic   10.44  -7.65e-3  -6669  0  1.014e6 # CH4 solubilities 25 - 100°C
+	-analytic   10.44  -7.65e-3  -6669  0  1.014e6 # CH4 solubilities 25 - 100�C
 	-T_c  190.6 ; -P_c   45.40 ; -Omega 0.008
 H2Sg(g)
 	H2Sg  =  H+ + HSg-
 	log_k	   -7.93
 	-delta_h   9.1
-	-analytic -45.07  -0.02418  0  17.9205 # H2S solubilities, 0 - 300°C, 1 - 987 atm, Jiang et al., 2020, CG 555, 119816
+	-analytic -45.07  -0.02418  0  17.9205 # H2S solubilities, 0 - 300�C, 1 - 987 atm, Jiang et al., 2020, CG 555, 119816
 	-T_c  373.2 ; -P_c  88.20 ; -Omega 0.1
 Melanterite
 	FeSO4:7H2O = 7 H2O + Fe+2 + SO4-2
@@ -1827,15 +1889,28 @@ END
 #   W * QBrn is the energy of solvation, calculated from W and the pressure dependence of the Born equation,
 #     W is fitted on measured solution densities.
 #   z is charge of the solute species.
-#   Av is the Debye-Hückel limiting slope (DH_AV in PHREEQC basic).
-#   a0 is the ion-size parameter in the extended Debye-Hückel equation:
+#   Av is the Debye-H�ckel limiting slope (DH_AV in PHREEQC basic).
+#   a0 is the ion-size parameter in the extended Debye-H�ckel equation:
 #     f(I^0.5) = I^0.5 / (1 + a0 * DH_B * I^0.5),
 #     a0 = -gamma x for cations, = 0 for anions.
 # For details, consult ref. 1.
+# =============================================================================================
+# The viscosity is calculated with a (modified) Jones-Dole equation:
+#    viscos / viscos_0 = 1 + A Sum(0.5 z_i m_i) + fan (B_i m_i + D_i m_i n_i)
+# Parameters are for calculating the B and D terms:
+#    -viscosity 9.35e-2 -8.31e-2 2.487e-2 4.49e-4 2.01e-2 1.570    0
+#    #           b0       b1       b2      d1       d2      d3     tan
+#    z_i is absolute charge number, m_i is molality of i
+#    B_i = b0 + b1 exp(-b2 * tc)
+#    fan = (2 - tan V_i / V_Cl-), corrects for the volume of anions
+#    D_i = d1 + exp(-d2 tc)
+#    n_i = ((1 + fI)^d3 + ((z_i^2 + z_i) / 2 � m_i)d^3 / (2 + fI), fI is an ionic strength term.
+# For details, consult ref. 4.
 #
-# ref. 1: Appelo, Parkhurst and Post, 2014. Geochim. Cosmochim. Acta 125, 49–67. 
-# ref. 2: Procedures from ref. 1 using data compiled by Laliberté, 2009, J. Chem. Eng. Data 54, 1725.
+# ref. 1: Appelo, Parkhurst and Post, 2014. Geochim. Cosmochim. Acta 125, 49�67. 
+# ref. 2: Procedures from ref. 1 using data compiled by Lalibert�, 2009, J. Chem. Eng. Data 54, 1725.
 # ref. 3: Appelo, 2017, Cem. Concr. Res. 101, 102-113.
+# ref. 4: Appelo and Parkhurst in prep., for details see subroutine viscosity in transport.cpp
 #
 # =============================================================================================
 # It remains the responsibility of the user to check the calculated results, for example with
diff --git a/phreeqc.dat b/phreeqc.dat
index 9e69a187..4883650d 100644
--- a/phreeqc.dat
+++ b/phreeqc.dat
@@ -1,6 +1,5 @@
-# PHREEQC.DAT for calculating pressure dependence of reactions, with
-#   molal volumina of aqueous species and of minerals, and
-#   critical temperatures and pressures of gases used in Peng-Robinson's EOS.
+# PHREEQC.DAT for calculating temperature and pressure dependence of reactions, and the specific conductance and viscosity of the solution. Based on:
+#   diffusion coefficients and molal volumina of aqueous species, solubility and volume of minerals, and critical temperatures and pressures of gases in Peng-Robinson's EOS.
 # Details are given at the end of this file.
 
 SOLUTION_MASTER_SPECIES
@@ -40,7 +39,7 @@ N		NO3-	0	N		14.0067
 N(+5)		NO3-	0	N
 N(+3)		NO2-	0	N
 N(0)		N2	0	N
-N(-3)	        NH4+	0	N		14.0067
+N(-3)		NH4+	0	N		14.0067
 #Amm		AmmH+	0	AmmH		17.031
 B		H3BO3	0	B		10.81
 P		PO4-3	2.0	P		30.9738
@@ -64,38 +63,43 @@ SOLUTION_SPECIES
 H+ = H+
 	-gamma	9.0	0
 	-dw	9.31e-9  1000  0.46  1e-10 # The dw parameters are defined in ref. 3.
-# Dw(TK) = 9.31e-9 * exp(1000 / TK - 1000 / 298.15) * TK * 0.89 / (298.15 * viscos)
+# Dw(TK) = 9.31e-9 * exp(1000 / TK - 1000 / 298.15) * viscos_0_25 / viscos_0_tc
 # Dw(I) = Dw(TK) * exp(-0.46 * DH_A * |z_H+| * I^0.5 / (1 + DH_B * I^0.5 * 1e-10 / (1 + I^0.75)))
+	-viscosity  9.35e-2  -8.31e-2  2.487e-2  4.49e-4  2.01e-2  1.570 # for viscosity parameters see ref. 4
 e- = e-
 H2O = H2O
 # H2O + 0.01e- = H2O-0.01; -log_k -9 # aids convergence
 Ca+2 = Ca+2
 	-gamma	5.0	0.1650
 	-dw	0.793e-9  97  3.4  24.6
-	-Vm  -0.3456  -7.252  6.149  -2.479  1.239  5  1.60  -57.1  -6.12e-3  1 # ref. 1
+	-Vm  -0.3456  -7.252  6.149  -2.479  1.239  5  1.60  -57.1  -6.12e-3  1 # The apparent volume parameters are defined in ref. 1 & 2
+	-viscosity  0.359  -0.158  4.2e-2  1.5e-3  8.04e-3  2.30 # ref. 4, CaCl2 < 6 M
 Mg+2 = Mg+2
 	-gamma	5.5	0.20
 	-dw	0.705e-9  111  2.4  13.7
-	-Vm  -1.410  -8.6  11.13  -2.39  1.332  5.5  1.29  -32.9  -5.86e-3  1 # ref. 1
+	-Vm  -1.410  -8.6  11.13  -2.39  1.332  5.5  1.29  -32.9  -5.86e-3  1
+	-viscosity  0.426  0  0  1.66e-3  4.32e-3  2.461
 Na+ = Na+
 	-gamma	4.0	 0.075
 	-gamma	4.08 0.082 # halite solubility
 	-dw	1.33e-9  122  1.52  3.70
-	-Vm   2.28  -4.38  -4.1  -0.586  0.09  4  0.3  52  -3.33e-3  0.566 # ref. 1
+	-Vm   2.28  -4.38  -4.1  -0.586  0.09  4  0.3  52  -3.33e-3  0.566
 # for calculating densities (rho) when I > 3...
 	# -Vm   2.28  -4.38  -4.1  -0.586  0.09  4  0.3  52  -3.33e-3  0.45
+	-viscosity  0.1387  -8.66e-2  1.25e-2  1.45e-2  7.5e-3  1.062
 K+ = K+
 	-gamma	3.5	0.015
 	-dw	1.96e-9  395  2.5  21
-	-Vm  3.322  -1.473  6.534  -2.712  9.06e-2  3.5  0  29.7  0  1 # ref. 1
+	-Vm  3.322  -1.473  6.534  -2.712  9.06e-2  3.5  0  29.7  0  1
+	-viscosity  0.116  -0.191  1.52e-2  1.40e-2  2.59e-2  0.9028
 Fe+2 = Fe+2
 	-gamma	6.0	0
 	-dw	 0.719e-9
-	-Vm  -0.3255  -9.687  1.536  -2.379  0.3033  6  -4.21e-2  39.7  0  1 # ref. 1
+	-Vm  -0.3255  -9.687  1.536  -2.379  0.3033  6  -4.21e-2  39.7  0  1
 Mn+2 = Mn+2
 	-gamma	6.0	0
 	-dw	 0.688e-9
-	-Vm  -1.10  -8.03  4.08  -2.45  1.4  6  8.07  0  -1.51e-2  0.118 # ref. 2
+	-Vm  -1.10  -8.03  4.08  -2.45  1.4  6  8.07  0  -1.51e-2  0.118
 Al+3 = Al+3
 	-gamma	9.0	0
 	-dw	 0.559e-9
@@ -103,12 +107,14 @@ Al+3 = Al+3
 Ba+2 = Ba+2
 	-gamma  5.0  0
 	-gamma	4.0  0.153 # Barite solubility
-	-dw 0.848e-9  46
-	-Vm  2.063  -10.06  1.9534  -2.36  0.4218  5  1.58  -12.03  -8.35e-3  1 # ref. 1
+	-dw 0.848e-9  100
+	-Vm  2.063  -10.06  1.9534  -2.36  0.4218  5  1.58  -12.03  -8.35e-3  1
+	-viscosity  0.338  -0.227  1.39e-2  3.07e-2  0  0.768
 Sr+2 = Sr+2
 	-gamma	5.260	0.121
 	-dw	 0.794e-9  161
-	-Vm  -1.57e-2  -10.15  10.18  -2.36  0.860  5.26  0.859  -27.0  -4.1e-3  1.97 # ref. 1
+	-Vm  -1.57e-2  -10.15  10.18  -2.36  0.860  5.26  0.859  -27.0  -4.1e-3  1.97
+	-viscosity  0.472  -0.252  5.51e-3  3.67e-3  0  1.876
 H4SiO4 = H4SiO4
 	-dw	 1.10e-9
 	-Vm  10.5  1.7  20  -2.7  0.1291 # supcrt + 2*H2O in a1
@@ -116,56 +122,63 @@ Cl- = Cl-
 	-gamma	3.5	  0.015
 	-gamma	3.63  0.017 # cf. pitzer.dat
 	-dw	2.03e-9  194  1.6  6.9
-	-Vm  4.465  4.801  4.325  -2.847  1.748  0  -0.331  20.16  0  1 # ref. 1
+	-Vm  4.465  4.801  4.325  -2.847  1.748  0  -0.331  20.16  0  1
+	-viscosity   0  0  0  0  0  0  1 # the reference solute
 CO3-2 = CO3-2
 	-gamma	5.4	0
-	-dw	0.955e-9  0  1.12  2.84
-	-Vm  5.95  0  0  -5.67  6.85  0  1.37  106  -0.0343  1 # ref. 1
+        -dw	0.955e-9  27.4  13.7  94.1
+	-Vm  8.61  -10.26  -19.54  -0.150  4.63  0  3.32  0  -3.56e-2  0.770
+	-viscosity  0  0.289  3.70e-2  5e-5  -3.03e-2  2.013  -2.04
 SO4-2 = SO4-2
 	-gamma	5.0	-0.04
-	-dw	1.07e-9  34  2.08  13.4
-	-Vm  8.0  2.3  -46.04  6.245  3.82  0  0  0  0  1 # ref. 1
+	-dw	1.07e-9  187  2.64  22.6
+        -Vm  9.379  3.26  0  -7.13  4.30  0  0  0  -3.73e-2  0 # with analytical_expressions for log K of NaSO4-, KSO4- & MgSO4, 0 - 200 oC
+	-viscosity  -1.83  1.907  4.8e-4  1.7e-3  -1.60e-2  4.40  -0.143
 NO3- = NO3-
 	-gamma	3.0	0
 	-dw	1.9e-9  184  1.85  3.85
-	-Vm  6.32  6.78  0  -3.06  0.346  0  0.93  0  -0.012  1 # ref. 1
+	-Vm  6.32  6.78  0  -3.06  0.346  0  0.93  0  -0.012  1
+	-viscosity  8.37e-2  -0.458  1.54e-2  0.340  1.79e-2  5.02e-2  0.7381
 #AmmH+ = AmmH+
 #	-gamma	2.5	0
 #	-dw	1.98e-9  312  0.95  4.53
-#	-Vm  4.837  2.345  5.522  -2.88 1.096  3  -1.456  75.0  7.17e-3  1 # ref. 1
+#	-Vm  4.837  2.345  5.522  -2.88 1.096  3  -1.456  75.0  7.17e-3  1
+#	-viscosity  7.25e-2  -0.142  1.97e-2  8.44e-3  3.92e-2  0.945
 H3BO3 = H3BO3
 	-dw	1.1e-9
 	-Vm 7.0643  8.8547  3.5844  -3.1451 -.2000  # supcrt
 PO4-3 = PO4-3
 	-gamma	4.0	0
 	-dw	 0.612e-9
-	-Vm   1.24  -9.07  9.31  -2.4  5.61  0  0  0  -1.41e-2  1 # ref. 2
+	-Vm   1.24  -9.07  9.31  -2.4  5.61  0  0  0  -1.41e-2  1
 F- = F-
 	-gamma	3.5	0
-	-dw	 1.46e-9
-	-Vm   0.928  1.36  6.27  -2.84  1.84  0  0  -0.318  0  1 # ref. 2
+	-dw	 1.46e-9  10
+	-Vm   0.928  1.36  6.27  -2.84  1.84  0  0  -0.318  0  1
 Li+ = Li+
 	-gamma	6.0	0
 	-dw	 1.03e-9  80
 	-Vm  -0.419  -0.069  13.16  -2.78  0.416  0  0.296  -12.4  -2.74e-3  1.26 # ref. 2 and Ellis, 1968, J. Chem. Soc. A, 1138
+	-viscosity  0.162  -2.45e-2  3.73e-2  9.7e-4  8.1e-4  2.087
 Br- = Br-
 	-gamma	3.0	0
 	-dw	 2.01e-9  258
-	-Vm   6.72  2.85  4.21  -3.14  1.38  0  -9.56e-2  7.08  -1.56e-3  1 # ref. 2
+	-Vm   6.72  2.85  4.21  -3.14  1.38  0  -9.56e-2  7.08  -1.56e-3  1
+	-viscosity  -1.15e-2  -5.75e-2  5.72e-2  1.46e-2  0.116  0.9295  0.820
 Zn+2 = Zn+2
 	-gamma	5.0	0
 	-dw	 0.715e-9
-	-Vm  -1.96  -10.4  14.3  -2.35  1.46  5  -1.43  24  1.67e-2  1.11 # ref. 2
+	-Vm  -1.96  -10.4  14.3  -2.35  1.46  5  -1.43  24  1.67e-2  1.11
 Cd+2 = Cd+2
 	-dw	 0.717e-9
-	-Vm   1.63  -10.7  1.01  -2.34  1.47  5  0  0  0  1 # ref. 2
+	-Vm   1.63  -10.7  1.01  -2.34  1.47  5  0  0  0  1
 Pb+2 = Pb+2
 	-dw	 0.945e-9
 	-Vm  -.0051  -7.7939  8.8134  -2.4568  1.0788 4.5 # supcrt
 Cu+2 = Cu+2
 	-gamma	6.0	0
 	-dw	 0.733e-9
-	-Vm   -1.13  -10.5  7.29  -2.35  1.61  6  9.78e-2  0  3.42e-3  1 # ref. 2
+	-Vm   -1.13  -10.5  7.29  -2.35  1.61  6  9.78e-2  0  3.42e-3  1
 # redox-uncoupled gases
 Hdg = Hdg # H2
 	-dw	 5.13e-9
@@ -175,19 +188,20 @@ Oxg = Oxg # O2
 	-Vm  5.7889  6.3536  3.2528  -3.0417  -0.3943 # supcrt
 Mtg = Mtg # CH4
 	-dw   1.85e-9
-	-Vm   9.01  -1.11  0  -1.85  -1.50 # ref. 1 + Hnedkovsky et al., 1996, JCT 28, 125
+	-Vm   9.01  -1.11  0  -1.85  -1.50 # Hnedkovsky et al., 1996, JCT 28, 125
 Ntg = Ntg # N2
 	-dw	 1.96e-9
 	-Vm 7 # Pray et al., 1952, IEC 44. 1146
 H2Sg = H2Sg # H2S
 	-dw	 2.1e-9
-        -Vm  1.39  28.3  0  -7.22  -0.59 # ref. 1 + Hnedkovsky et al., 1996, JCT 28, 125
+        -Vm  1.39  28.3  0  -7.22  -0.59 # Hnedkovsky et al., 1996, JCT 28, 125
 # aqueous species
 H2O = OH- + H+
 	-analytic  293.29227  0.1360833  -10576.913  -123.73158  0  -6.996455e-5
 	-gamma	3.5	0
 	-dw	 5.27e-9  548  0.52  1e-10
-	-Vm  -9.66  28.5  80.0 -22.9 1.89 0 1.09 0 0 1 # ref. 1
+	-Vm  -9.66  28.5  80.0 -22.9 1.89 0 1.09 0 0 1
+	-viscosity  -1.02e-1  0.189  9.4e-3  -4e-5  0  3.281  -2.053 # < 5 M Li,Na,KOH
 2 H2O = O2 + 4 H+ + 4 e-
 	-log_k	-86.08
 	-delta_h 134.79 kcal
@@ -198,19 +212,25 @@ H2O = OH- + H+
 	-delta_h -1.759 kcal
 	-dw	 5.13e-9
 	-Vm 6.52  0.78  0.12 # supcrt
+H+ + Cl- = HCl
+	-log_k  -0.5
+	-analytical_expression  0.334  -2.684e-3  1.015 # from Pitzer.dat, up to 15 M HCl, 0 - 50�C
+	-gamma  0  0.4256
+	-viscosity  0.921  -0.765  8.32e-3  8.25e-4  2.53e-3 4.223
 CO3-2 + H+ = HCO3-
 	-log_k	10.329
 	-delta_h -3.561	kcal
-	-analytic	107.8871	0.03252849	-5151.79	-38.92561	563713.9
+	-analytic  107.8871  0.03252849  -5151.79  -38.92561  563713.9
 	-gamma	5.4      0
-	-dw	1.18e-9  0  1.43  1e-10
-	-Vm  8.472  0  -11.5  0  1.56  0  0  146  3.16e-3  1 # ref. 1
+	-dw	1.18e-9  -163  0.808  -3.18
+	-Vm  9.14  -1.64  -12.00  0  1.63  0  0  132  0  0.667
+	-viscosity  0  0.670  1.03e-2  0  0  0  1.082
 CO3-2 + 2 H+ = CO2 + H2O
 	-log_k	16.681
 	-delta_h -5.738	kcal
 	-analytic	464.1965	0.09344813	-26986.16	-165.75951	2248628.9
 	-dw	 1.92e-9
-	-Vm   7.29  0.92  2.07  -1.23  -1.60 # ref. 1 + McBride et al. 2015, JCED 60, 171
+	-Vm   7.29  0.92  2.07  -1.23  -1.60 # McBride et al. 2015, JCED 60, 171
 2CO2 = (CO2)2 # activity correction for CO2 solubility at high P, T
 	-log_k -1.8
 	-analytical_expression  8.68  -0.0103  -2190
@@ -219,13 +239,13 @@ CO3-2 + 10 H+ + 8 e- = CH4 + 3 H2O
 	-log_k	41.071
 	-delta_h -61.039 kcal
 	-dw   1.85e-9
-	-Vm   9.01  -1.11  0  -1.85  -1.50 # ref. 1 + Hnedkovsky et al., 1996, JCT 28, 125
+	-Vm   9.01  -1.11  0  -1.85  -1.50 # Hnedkovsky et al., 1996, JCT 28, 125
 SO4-2 + H+ = HSO4-
 	-log_k	1.988
 	-delta_h 3.85	kcal
 	-analytic	-56.889	0.006473	2307.9	19.8858
 	-dw	 1.33e-9
-	-Vm 8.2 9.2590  2.1108  -3.1618 1.1748  0 -0.3 15 0 1 # ref. 1
+	-Vm 8.2 9.2590  2.1108  -3.1618 1.1748  0 -0.3 15 0 1
 HS- = S-2 + H+
 	-log_k	-12.918
 	-delta_h 12.1	kcal
@@ -242,7 +262,7 @@ HS- + H+ = H2S
 	-delta_h -5.30	kcal
 	-analytical  -11.17  0.02386  3279.0
 	-dw	 2.1e-9
-        -Vm  1.39  28.3  0  -7.22  -0.59 # ref. 1 + Hnedkovsky et al., 1996, JCT 28, 125
+        -Vm  1.39  28.3  0  -7.22  -0.59 # Hnedkovsky et al., 1996, JCT 28, 125
 2H2S = (H2S)2 # activity correction for H2S solubility at high P, T
 	-analytical_expression   10.227  -0.01384  -2200
 	-Vm   36.41  -71.95  0  0  2.58
@@ -267,29 +287,34 @@ NO3- + 2 H+ + 2 e- = NO2- + H2O
 	-delta_h -312.130	kcal
 	-dw	 1.96e-9
 	-Vm 7 # Pray et al., 1952, IEC 44. 1146
+#AmmH+ = Amm + H+
 NO3- + 10 H+ + 8 e- = NH4+ + 3 H2O
 	-log_k	119.077
 	-delta_h -187.055	kcal	
 	-gamma	2.5	0
 	-dw	1.98e-9  312  0.95  4.53
-	-Vm  4.837  2.345  5.522  -2.88 1.096  3  -1.456  75.0  7.17e-3  1 # ref. 1
+	-Vm  4.837  2.345  5.522  -2.88 1.096  3  -1.456  75.0  7.17e-3  1
+	-viscosity  7.25e-2  -0.142  1.97e-2  8.44e-3  3.92e-2  0.945
 
 NH4+ = NH3 + H+
 	-log_k	-9.252
 	-delta_h 12.48	kcal
 	-analytic  0.6322  -0.001225  -2835.76
 	-dw	 2.28e-9
-	-Vm   6.69  2.8  3.58  -2.88  1.43 # ref. 2
+	-Vm   6.69  2.8  3.58  -2.88  1.43
 #NO3- + 10 H+ + 8 e- = AmmH+ + 3 H2O
 #	-log_k	119.077
 #	-delta_h -187.055	kcal
 #	-gamma	2.5	0
-#	-Vm  4.837  2.345  5.522  -2.88 1.096  3  -1.456  75.0  7.17e-3  1 # ref. 1
-
+#	-Vm  4.837  2.345  5.522  -2.88 1.096  3  -1.456  75.0  7.17e-3  1
 #AmmH+ + SO4-2 = AmmHSO4-
 NH4+ + SO4-2 = NH4SO4-
-	-log_k	1.11
-	-Vm   14.0  0  -35.2  0  0  0  12.3  0  -0.141  1 # ref. 2
+        -log_k  1.1
+        -delta_h  -0.47 kcal
+        -gamma  0  0
+        -Vm   13.69  0  -33.54  0  0  0  11.99  0  -0.134  1
+        -dw 7.46e-10
+        -viscosity  -0.109  0.242  1.218e-3  -3.14e-2  8.9e-3  1.631  0.255
 H3BO3 = H2BO3- + H+
 	-log_k	-9.24
 	-delta_h 3.224	kcal
@@ -310,17 +335,17 @@ PO4-3 + H+ = HPO4-2
 	-delta_h -3.530	kcal
 	-gamma	5.0	0
 	-dw	0.69e-9
-	-Vm   3.52  1.09  8.39  -2.82  3.34  0  0  0  0  1 # ref. 2
+	-Vm   3.52  1.09  8.39  -2.82  3.34  0  0  0  0  1
 PO4-3 + 2 H+ = H2PO4-
 	-log_k	19.553
 	-delta_h -4.520	kcal
 	-gamma	5.4	0
 	-dw	 0.846e-9
-	-Vm   5.58  8.06  12.2  -3.11  1.3  0  0  0  1.62e-2  1 # ref. 2
+	-Vm   5.58  8.06  12.2  -3.11  1.3  0  0  0  1.62e-2  1
 PO4-3 + 3H+ = H3PO4
 	log_k	21.721 # log_k and delta_h from minteq.v4.dat, NIST46.3
 	delta_h	-10.1	kJ
-	-Vm   7.47  12.4  6.29  -3.29  0 # ref. 2
+	-Vm   7.47  12.4  6.29  -3.29  0
 H+ + F- = HF
 	-log_k	3.18
 	-delta_h 3.18	kcal
@@ -380,16 +405,25 @@ Mg+2 + CO3-2 = MgCO3
 	-Vm  -.5837  -9.2067  9.3687  -2.3984  -.0300 # supcrt
 Mg+2 + H+ + CO3-2 = MgHCO3+
 	-log_k	11.399
-	-delta_h -2.771	kcal
+	-delta_h -2.771 kcal
 	-analytic	48.6721	0.03252849	-2614.335	-18.00263	563713.9
 	-gamma	4.0	0
 	-dw 4.78e-10
 	-Vm  2.7171  -1.1469  6.2008  -2.7316  .5985 4 # supcrt
 Mg+2 + SO4-2 = MgSO4
-	-log_k	2.37
-	-delta_h 4.550	kcal
-	-dw 4.45e-10
-	-Vm  2.4  -0.97  6.1  -2.74  # est'd
+        -log_k  2.42; -delta_h  19.0 kJ
+        -analytical_expression  0  9.64e-3  -136 # mean salt gamma from Pitzer.dat and epsomite/hexahydrite/kieserite solubilities, 0 - 200 oC
+        -gamma  0  0.20
+        -Vm  13.18  -25.67  -21.23  0  0.800  0  0  0  0  0
+        -dw 4.45e-10
+        -viscosity  -0.590  0.768  -3.8e-4  0.283  1.1e-3  1.09  0
+SO4-2 + MgSO4 = Mg(SO4)2-2
+        -log_k  0.52; -delta_h  -13.6 kJ
+        -analytical_expression  0  -1.51e-3  0  0  8.604e4 # mean salt gamma from Pitzer.dat and epsomite/hexahydrite/kieserite solubilities, 0 - 200 oC
+        -gamma  7  0.047
+        -Vm  12.725  -28.73  0.219  0  -0.264  0  23.44  0  0.213  5.1e-2
+        -Dw   1e-9  -2926  6.10e-2  -5.41
+        -viscosity  -0.162  9.6e-4  -4.65e-2  0.179  1.56e-2  1.66  0
 Mg+2 + PO4-3 = MgPO4-
 	-log_k	6.589
 	-delta_h 3.10	kcal
@@ -408,40 +442,43 @@ Mg+2 + F- = MgF+
 	-Vm  .6494  -6.1958  8.1852  -2.5229  .9706 4.5 # supcrt
 Na+ + OH- = NaOH
 	-log_k	-10 # remove this complex
-Na+ + CO3-2 = NaCO3-
-	-log_k	1.27
-	-delta_h 8.91 kcal
-	-dw  1.2e-9  0  1e-10  1e-10
-	-Vm  3.89  -8.23e-4  20  -9.44  3.02  9.05e-3  3.07  0  0.0233  1 # ref. 1
-Na+ + HCO3- = NaHCO3
-	-log_k  -0.25
-	-delta_h  -1 kcal
-	-dw 6.73e-10
-	-Vm  0.431 # ref. 1
+# Na+ + CO3-2 = NaCO3- # the HCO3- and CO3-2 cmplxs are not necessary for the SC
+	# -log_k	1.27
+	# -delta_h 8.91 kcal
+	# -dw  1.2e-9  -400  1e-10  1e-10
+	# -Vm  3.812  0.196  20.0  -9.60  3.02  1e-5  2.65  0  2.54e-2  1
+	# -viscosity  0.104  -1.65  0.169  8.66e-2  2.60e-2  1.76  -0.90
+# Na+ + HCO3- = NaHCO3
+	# -log_k  0.14
+	# -delta_h  -6.71 kcal
+	# -dw 6.73e-10  -400  1e-10  1e-10
+	# -Vm   6.22
+	# -viscosity  -0.026  0  0  -0.182  0  3
 Na+ + SO4-2 = NaSO4-
-	-log_k	0.7
-	-delta_h 1.120	kcal
-	-gamma	5.4	0
-	-dw  1.33e-9  0  0.57  1e-10
-	-Vm  1e-5  16.4  -0.0678  -1.05  4.14  0  6.86  0  0.0242  0.53 # ref. 1
+        -log_k   0.6; -delta_h -14.4 kJ
+        -analytical_expression  -7.99  1.637e-2  0  0  3.29e5 # mirabilite/thenardite solubilities, 0 - 200 oC
+        -gamma 0 0
+        -Vm   9.993  -8.75  0  -2.95  2.59  0  8.40  0  -1.82e-2  0.672
+        -dw   1.183e-9  438  1e-10  1e-10
+        -viscosity  7.94e-2  6.96e-2  1.51e-2  7.62e-2  2.84e-2  1.74  0.120
 Na+ + HPO4-2 = NaHPO4-
 	-log_k	0.29
 	-gamma	5.4	0
-	-Vm    5.2  8.1  13  -3  0.9  0  0  1.62e-2  1 # ref. 2
+	-Vm    5.2  8.1  13  -3  0.9  0  0  1.62e-2  1
 Na+ + F- = NaF
 	-log_k	-0.24
 	-Vm  2.7483  -1.0708  6.1709  -2.7347  -.030 # supcrt
 K+ + SO4-2 = KSO4-
-	-log_k	0.85
-	-delta_h 2.250	kcal
-	-analytical  3.106  0.0  -673.6
-	-gamma	5.4	0
-	-dw  1.5e-9  0  1e-10  1e10
-	-Vm  6.8  7.06 3.0   -2.07  1.1  0  0  0  0  1 # ref. 1
+        -log_k   0.6; -delta_h -10.4 kJ
+        -analytical_expression  -4.022  8.217e-3  0  0  1.90e5 # arcanite solubility, 0 - 200 oC
+        -gamma  0  8.3e-3
+        -Vm  8.942  -5.05  -15.03  0  3.61  0  25.14  0  -5.06e-2  0.166
+        -dw  5.11e-10  1694  -0.587  -4.43
+        -viscosity  -2.71  3.09  6e-4  -0.629  9.38e-2  0.778  0.975
 K+ + HPO4-2 = KHPO4-
 	-log_k	0.29
 	-gamma	5.4	0
-	-Vm   5.4  8.1  19  -3.1  0.7  0  0  0  1.62e-2  1 # ref. 2
+	-Vm   5.4  8.1  19  -3.1  0.7  0  0  0  1.62e-2  1
 Fe+2 + H2O = FeOH+ + H+
 	-log_k	-9.5
 	-delta_h 13.20	kcal
@@ -459,7 +496,7 @@ Fe+2 + HCO3- = FeHCO3+
 Fe+2 + SO4-2 = FeSO4
 	-log_k	2.25
 	-delta_h 3.230	kcal
-	-Vm   -13  0  123 # ref. 2
+	-Vm   -13  0  123
 Fe+2 + HSO4- = FeHSO4+
 	-log_k	1.08
 Fe+2 + 2HS- = Fe(HS)2
@@ -547,14 +584,14 @@ Mn+2 + 3H2O = Mn(OH)3- + 3H+
 Mn+2 + Cl- = MnCl+
 	-log_k	0.61
 	-gamma	5.0	0
-	-Vm   7.25  -1.08  -25.8  -2.73  3.99  5  0  0  0  1 # ref. 2
+	-Vm   7.25  -1.08  -25.8  -2.73  3.99  5  0  0  0  1
 Mn+2 + 2 Cl- = MnCl2
 	-log_k	0.25
-	-Vm   1e-5  0  144 # ref. 2
+	-Vm   1e-5  0  144
 Mn+2 + 3 Cl- = MnCl3-
 	-log_k	-0.31
 	-gamma	5.0	0
-	-Vm   11.8  0  0  0  2.4  0  0  0  3.6e-2  1 # ref. 2
+	-Vm   11.8  0  0  0  2.4  0  0  0  3.6e-2  1
 Mn+2 + CO3-2 = MnCO3
 	-log_k	4.9
 Mn+2 + HCO3- = MnHCO3+
@@ -563,11 +600,11 @@ Mn+2 + HCO3- = MnHCO3+
 Mn+2 + SO4-2 = MnSO4
 	-log_k	2.25
 	-delta_h 3.370	kcal
-	-Vm  -1.31  -1.83  62.3  -2.7 # ref. 2
+	-Vm  -1.31  -1.83  62.3  -2.7
 Mn+2 + 2 NO3- = Mn(NO3)2
 	-log_k	0.6
 	-delta_h -0.396	kcal
-	-Vm  6.16  0  29.4  0  0.9 # ref. 2
+	-Vm  6.16  0  29.4  0  0.9
 Mn+2 + F- = MnF+
 	-log_k	0.84
 	-gamma	5.0	0
@@ -580,7 +617,7 @@ Al+3 + H2O = AlOH+2 + H+
 	-delta_h 11.49	kcal
 	-analytic	-38.253	0.0	-656.27	14.327
 	-gamma	5.4	0
-	-Vm   -1.46  -11.4  10.2  -2.31  1.67  5.4  0  0  0  1  # ref. 2 and Barta and Hepler, 1986, Can. J. Chem. 64, 353.
+	-Vm   -1.46  -11.4  10.2  -2.31  1.67  5.4  0  0  0  1  # Barta and Hepler, 1986, Can. J. Chem. 64, 353.
 Al+3 + 2 H2O = Al(OH)2+ + 2 H+
 	-log_k	-10.1
 	-delta_h 26.90	kcal
@@ -699,11 +736,11 @@ Cu+2 + Cl- = CuCl+
 	-log_k	  0.43
 	-delta_h 8.65 kcal
 	-gamma  4.0  0
-	-Vm   -4.19  0  30.4  0  0  4  0  0  1.94e-2  1 # ref. 2
+	-Vm   -4.19  0  30.4  0  0  4  0  0  1.94e-2  1
 Cu+2 + 2Cl- = CuCl2 
 	-log_k	  0.16
 	-delta_h 10.56 kcal
-	-Vm   26.8  0  -136 # ref. 2
+	-Vm   26.8  0  -136
 Cu+2 + 3Cl- = CuCl3-
 	-log_k	  -2.29
 	-delta_h 13.69 kcal
@@ -731,7 +768,7 @@ Cu+2 + 4 H2O = Cu(OH)4-2 + 4 H+
 Cu+2 + SO4-2 = CuSO4
 	-log_k	2.31
 	-delta_h 1.220	kcal
-	-Vm   5.21  0  -14.6 # ref. 2
+	-Vm   5.21  0  -14.6
 Cu+2 + 3HS- = Cu(HS)3-
 	-log_k  25.9
 Zn+2 + H2O = ZnOH+ + H+
@@ -747,21 +784,21 @@ Zn+2 + Cl- = ZnCl+
 	-log_k	0.43
 	-delta_h 7.79 kcal
 	-gamma  4.0  0
-	-Vm   14.8  -3.91  -105.7  -2.62  0.203  4  0  0  -5.05e-2  1 # ref. 2
+	-Vm   14.8  -3.91  -105.7  -2.62  0.203  4  0  0  -5.05e-2  1
 Zn+2 + 2 Cl- = ZnCl2
 	-log_k	0.45
 	-delta_h 8.5 kcal
-	-Vm   -10.1  4.57  241  -2.97  -1e-3 # ref. 2
+	-Vm   -10.1  4.57  241  -2.97  -1e-3
 Zn+2 + 3Cl- = ZnCl3-
 	-log_k	0.5
 	-delta_h 9.56 kcal
 	-gamma  4.0  0
-	-Vm   0.772  15.5  -0.349  -3.42  1.25  0  -7.77  0  0  1 # ref. 2 
+	-Vm   0.772  15.5  -0.349  -3.42  1.25  0  -7.77  0  0  1 
 Zn+2 + 4Cl- = ZnCl4-2
 	-log_k	0.2
 	-delta_h 10.96 kcal
 	-gamma  5.0  0
-	-Vm   28.42  28  -5.26  -3.94  2.67  0  0  0  4.62e-2 1 # ref. 2
+	-Vm   28.42  28  -5.26  -3.94  2.67  0  0  0  4.62e-2 1
 Zn+2 + H2O + Cl- = ZnOHCl + H+ 
 	-log_k  -7.48  
 Zn+2 + 2HS- = Zn(HS)2
@@ -777,10 +814,10 @@ Zn+2 + HCO3- = ZnHCO3+
 Zn+2 + SO4-2 = ZnSO4
 	-log_k	2.37
 	-delta_h 1.36 kcal
-	-Vm   2.51  0  18.8 # ref. 2
+	-Vm   2.51  0  18.8
 Zn+2 + 2SO4-2 = Zn(SO4)2-2
 	-log_k	3.28
-	-Vm    10.9  0  -98.7  0  0  0  24  0 -0.236  1 # ref. 2
+	-Vm    10.9  0  -98.7  0  0  0  24  0 -0.236  1
 Zn+2 + Br- = ZnBr+ 
 	-log_k  -0.58
 Zn+2 + 2Br- = ZnBr2
@@ -806,19 +843,19 @@ Cd+2 + H2O + Cl- = CdOHCl + H+
 Cd+2 + NO3- = CdNO3+
 	-log_k  0.4
 	-delta_h -5.2 kcal
-	-Vm   5.95  0  -1.11  0  2.67  7  0  0  1.53e-2  1 # ref. 2
+	-Vm   5.95  0  -1.11  0  2.67  7  0  0  1.53e-2  1
 Cd+2 + Cl- = CdCl+
 	-log_k	1.98
 	-delta_h 0.59 kcal
-	-Vm   5.69  0  -30.2  0  0  6  0  0  0.112  1 # ref. 2
+	-Vm   5.69  0  -30.2  0  0  6  0  0  0.112  1
 Cd+2 + 2 Cl- = CdCl2
 	-log_k	2.6
 	-delta_h 1.24 kcal
-	-Vm   5.53 # ref. 2
+	-Vm   5.53
 Cd+2 + 3 Cl- = CdCl3-
 	-log_k	2.4
 	-delta_h 3.9 kcal
-	-Vm   4.6  0  83.9  0  0  0  0  0  0  1 # ref. 2
+	-Vm   4.6  0  83.9  0  0  0  0  0  0  1
 Cd+2 + CO3-2 = CdCO3
 	-log_k	2.9
 Cd+2 + 2CO3-2 = Cd(CO3)2-2
@@ -828,10 +865,10 @@ Cd+2 + HCO3- = CdHCO3+
 Cd+2 + SO4-2 = CdSO4
 	-log_k	2.46
 	-delta_h 1.08 kcal
-	-Vm   10.4  0  57.9 # ref. 2
+	-Vm   10.4  0  57.9
 Cd+2 + 2SO4-2 = Cd(SO4)2-2
 	-log_k	3.5
-	-Vm   -6.29  0  -93  0  9.5  7  0  0  0  1 # ref. 2
+	-Vm   -6.29  0  -93  0  9.5  7  0  0  0  1
 Cd+2 + Br- = CdBr+ 
 	-log_k  2.17
 	-delta_h -0.81 kcal
@@ -913,7 +950,7 @@ Calcite
 	CaCO3 = CO3-2 + Ca+2
 	-log_k	-8.48
 	-delta_h -2.297 kcal
-	-analytic 17.118  -0.046528  -3496 # 0 - 250°C, Ellis, 1959, Plummer and Busenberg, 1982
+	-analytic 17.118  -0.046528  -3496 # 0 - 250�C, Ellis, 1959, Plummer and Busenberg, 1982
 	-Vm 36.9 cm3/mol # MW (100.09 g/mol) / rho (2.71 g/cm3)
 Aragonite
 	CaCO3 = CO3-2 + Ca+2
@@ -925,7 +962,7 @@ Dolomite
 	CaMg(CO3)2 = Ca+2 + Mg+2 + 2 CO3-2
 	-log_k	-17.09
 	-delta_h  -9.436 kcal
-	-analytic  31.283  -0.0898  -6438 #  25°C: Hemingway and Robie, 1994; 50–175°C: Bénézeth et al., 2018, GCA 224, 262-275.
+	-analytic  31.283  -0.0898  -6438 #  25�C: Hemingway and Robie, 1994; 50�175�C: B�n�zeth et al., 2018, GCA 224, 262-275.
 	-Vm 64.5
 Siderite
 	FeCO3 = Fe+2 + CO3-2
@@ -975,6 +1012,35 @@ Barite
 	-delta_h  6.35 kcal
 	-analytical_expression  -282.43  -8.972e-2  5822  113.08 # Blount 1977; Templeton, 1960
 	-Vm 52.9
+Arcanite
+	K2SO4  =  SO4-2 + 2 K+
+	log_k   -1.776; -delta_h 5 kcal
+	-analytical_expression   674.142  0.30423  -18037  -280.236  0  -1.44055e-4 # ref. 3
+	# Note, the Linke and Seidell data may give subsaturation in other xpt's, SI = -0.06
+	-Vm 65.5
+Mirabilite
+	Na2SO4:10H2O  =  SO4-2 + 2 Na+ + 10 H2O
+	-analytical_expression  -301.9326  -0.16232  0  141.078 # ref. 3
+	Vm 216
+Thenardite
+	Na2SO4 = 2 Na+ + SO4-2
+	-analytical_expression  57.185  8.6024e-2  0  -30.8341  0  -7.6905e-5 # ref. 3
+	-Vm 52.9
+Epsomite
+        MgSO4:7H2O  =  Mg+2 + SO4-2 + 7 H2O
+        log_k      -1.74; -delta_h 10.57 kJ
+        -analytical_expression  -3.59  6.21e-3
+        Vm 147
+Hexahydrite
+        MgSO4:6H2O  =  Mg+2 + SO4-2 + 6 H2O
+        log_k      -1.57; -delta_h 2.35 kJ
+        -analytical_expression  -1.978  1.38e-3
+        Vm 132
+Kieserite
+        MgSO4:H2O  =  Mg+2 + SO4-2 + H2O
+        log_k      -1.16; -delta_h 9.22 kJ
+        -analytical_expression  29.485  -5.07e-2  0  -2.662  -7.95e5
+        Vm 53.8
 Hydroxyapatite
 	Ca5(PO4)3OH + 4 H+ = H2O + 3 HPO4-2 + 5 Ca+2
 	-log_k	 -3.421
@@ -1139,9 +1205,7 @@ CO2(g)
 H2O(g)
 	H2O = H2O
 	-log_k  1.506; delta_h -44.03 kJ
-	-T_c  647.3
-	-P_c  217.60
-	-Omega 0.344
+	-T_c  647.3; -P_c  217.60; -Omega 0.344
 	-analytic   -16.5066 -2.0013E-3  2710.7  3.7646  0 2.24E-6
 O2(g)
 	O2 = O2
@@ -1163,12 +1227,12 @@ H2S(g)
 	H2S  =  H+ + HS-
 	log_k	   -7.93
 	-delta_h   9.1
-	-analytic -45.07  -0.02418  0  17.9205 # H2S solubilities, 0 - 300°C, 1 - 987 atm, Jiang et al., 2020, CG 555, 119816
+	-analytic -45.07  -0.02418  0  17.9205 # H2S solubilities, 0 - 300�C, 1 - 987 atm, Jiang et al., 2020, CG 555, 119816
 	-T_c  373.2; -P_c  88.20; -Omega 0.1
 CH4(g)
 	CH4 = CH4
 	-log_k -2.8
-	-analytic   10.44  -7.65e-3  -6669  0  1.014e6 # CH4 solubilities 25 - 100°C
+	-analytic   10.44  -7.65e-3  -6669  0  1.014e6 # CH4 solubilities 25 - 100�C
 	-T_c  190.6 ; -P_c   45.40 ; -Omega 0.008
 #Amm(g)
 #	Amm = Amm
@@ -1193,13 +1257,13 @@ Ntg(g)
 Mtg(g)
 	Mtg = Mtg
 	-log_k -2.8
-	-analytic   10.44  -7.65e-3  -6669  0  1.014e6 # CH4 solubilities 25 - 100°C
+	-analytic   10.44  -7.65e-3  -6669  0  1.014e6 # CH4 solubilities 25 - 100�C
 	-T_c  190.6 ; -P_c   45.40 ; -Omega 0.008
 H2Sg(g)
 	H2Sg  =  H+ + HSg-
 	log_k	   -7.93
 	-delta_h   9.1
-	-analytic -45.07  -0.02418  0  17.9205 # H2S solubilities, 0 - 300°C, 1 - 987 atm, Jiang et al., 2020, CG 555, 119816
+	-analytic -45.07  -0.02418  0  17.9205 # H2S solubilities, 0 - 300�C, 1 - 987 atm, Jiang et al., 2020, CG 555, 119816
 	-T_c  373.2 ; -P_c  88.20 ; -Omega 0.1
 Melanterite
 	FeSO4:7H2O = 7 H2O + Fe+2 + SO4-2
@@ -1838,15 +1902,28 @@ END
 #   W * QBrn is the energy of solvation, calculated from W and the pressure dependence of the Born equation,
 #     W is fitted on measured solution densities.
 #   z is charge of the solute species.
-#   Av is the Debye-Hückel limiting slope (DH_AV in PHREEQC basic).
-#   a0 is the ion-size parameter in the extended Debye-Hückel equation:
+#   Av is the Debye-H�ckel limiting slope (DH_AV in PHREEQC basic).
+#   a0 is the ion-size parameter in the extended Debye-H�ckel equation:
 #     f(I^0.5) = I^0.5 / (1 + a0 * DH_B * I^0.5),
 #     a0 = -gamma x for cations, = 0 for anions.
 # For details, consult ref. 1.
+# =============================================================================================
+# The viscosity is calculated with a (modified) Jones-Dole equation:
+#    viscos / viscos_0 = 1 + A Sum(0.5 z_i m_i) + fan (B_i m_i + D_i m_i n_i)
+# Parameters are for calculating the B and D terms:
+#    -viscosity 9.35e-2 -8.31e-2 2.487e-2 4.49e-4 2.01e-2 1.570    0
+#    #           b0       b1       b2      d1       d2      d3     tan
+#    z_i is absolute charge number, m_i is molality of i
+#    B_i = b0 + b1 exp(-b2 * tc)
+#    fan = (2 - tan V_i / V_Cl-), corrects for the volume of anions
+#    D_i = d1 + exp(-d2 tc)
+#    n_i = ((1 + fI)^d3 + ((z_i^2 + z_i) / 2 � m_i)d^3 / (2 + fI), fI is an ionic strength term.
+# For details, consult ref. 4.
 #
-# ref. 1: Appelo, Parkhurst and Post, 2014. Geochim. Cosmochim. Acta 125, 49–67. 
-# ref. 2: Procedures from ref. 1 using data compiled by Laliberté, 2009, J. Chem. Eng. Data 54, 1725.
+# ref. 1: Appelo, Parkhurst and Post, 2014. Geochim. Cosmochim. Acta 125, 49�67. 
+# ref. 2: Procedures from ref. 1 using data compiled by Lalibert�, 2009, J. Chem. Eng. Data 54, 1725.
 # ref. 3: Appelo, 2017, Cem. Concr. Res. 101, 102-113.
+# ref. 4: Appelo and Parkhurst in prep., for details see subroutine viscosity in transport.cpp
 #
 # =============================================================================================
 # It remains the responsibility of the user to check the calculated results, for example with
diff --git a/pitzer.dat b/pitzer.dat
index 138b78c8..87fd7095 100644
--- a/pitzer.dat
+++ b/pitzer.dat
@@ -1,8 +1,7 @@
-# Pitzer.DAT for calculating pressure dependence of reactions
-#   and temperature dependence to 200 °C. With
-#   molal volumina of aqueous species and of minerals, and
-#   critical temperatures and pressures of gases used in Peng-Robinson's EOS.
+# Pitzer.DAT for calculating temperature and pressure dependence of reactions, and the specific conductance and viscosity of the solution, using
+#   diffusion coefficients of species, molal volumina of aqueous species and minerals, and critical temperatures and pressures of gases used in Peng-Robinson's EOS.
 # Details are given at the end of this file.
+
 SOLUTION_MASTER_SPECIES
 Alkalinity	CO3-2	 1	Ca0.5(CO3)0.5	50.05
 B		B(OH)3	 0	B		10.81
@@ -37,54 +36,66 @@ Ntg		Ntg	 0	Ntg		28.0134 # N2 gas
 SOLUTION_SPECIES
 H+ = H+
 	-dw	 9.31e-9  1000  0.46  1e-10 # The dw parameters are defined in ref. 4.
-# Dw(TK) = 9.31e-9 * exp(1000 / TK - 1000 / 298.15) * TK * 0.89 / (298.15 * viscos)
+# Dw(TK) = 9.31e-9 * exp(1000 / TK - 1000 / 298.15) * viscos_0_25 / viscos_0_tc
 # Dw(I) = Dw(TK) * exp(-0.46 * DH_A * |z_H+| * I^0.5 / (1 + DH_B * I^0.5 * 1e-10 / (1 + I^0.75)))
+	-viscosity  9.35e-2  -7.87e-2  2.89e-2  2.7e-4  3.42e-2  1.704 # for viscosity parameters see ref. 5
 e- = e-
 H2O = H2O
 Li+ = Li+
 	-dw	 1.03e-9  80
-	-Vm  -0.419  -0.069  13.16  -2.78  0.416  0  0.296  -12.4  -2.74e-3  1.26 # ref. 2 and Ellis, 1968, J. Chem. Soc. A, 1138
+	-Vm  -0.419  -0.069  13.16  -2.78  0.416  0  0.296  -12.4  -2.74e-3  1.26 # The apparent volume parameters are defined in ref. 1 & 2. For Li+ additional data from Ellis, 1968, J. Chem. Soc. A, 1138
+	-viscosity  0.162  -2.41e-2  3.91e-2  9.6e-4  6.3e-4  2.094
 Na+ = Na+
 	-dw	 1.33e-9  122  1.52  3.70
-	-Vm   2.28  -4.38  -4.1  -0.586  0.09  4  0.3  52  -3.33e-3  0.566 # ref. 1
+	-Vm   2.28  -4.38  -4.1  -0.586  0.09  4  0.3  52  -3.33e-3  0.566
 # for calculating densities (rho) when I > 3...
 	# -Vm   2.28  -4.38  -4.1  -0.586  0.09  4  0.3  52  -3.33e-3  0.45
+        -viscosity  0.139  -8.71e-2  1.24e-2  1.45e-2  7.5e-3  1.062
 K+ = K+
 	-dw	 1.96e-9  395  2.5  21
-	-Vm  3.322  -1.473  6.534  -2.712  9.06e-2  3.5  0  29.70  0  1 # ref. 1
+	-Vm  3.322  -1.473  6.534  -2.712  9.06e-2  3.5  0  29.70  0  1
+        -viscosity  0.114  -0.203  1.60e-2  2.42e-2  2.53e-2  0.682
 Mg+2 = Mg+2
 	-dw	 0.705e-9  111  2.4  13.7
-	-Vm  -1.410  -8.6  11.13  -2.39  1.332  5.5  1.29  -32.9  -5.86e-3  1 # ref. 1
+	-Vm  -1.410  -8.6  11.13  -2.39  1.332  5.5  1.29  -32.9  -5.86e-3  1
+	-viscosity  0.423  0  0  1.67e-3  8.1e-3  2.50
 Ca+2 = Ca+2
-	-dw	 0.793e-9  97  3.4  24.6
-	-Vm  -0.3456  -7.252  6.149  -2.479  1.239  5  1.60  -57.1  -6.12e-3  1 # ref. 1
+	-dw	0.793e-9  97  3.4  24.6
+	-Vm  -0.3456  -7.252  6.149  -2.479  1.239  5  1.60  -57.1  -6.12e-3  1
+	-viscosity  0.379  -0.171  3.59e-2  1.55e-3  9.0e-3  2.282
 Sr+2 = Sr+2
 	-dw	 0.794e-9  161
-	-Vm  -1.57e-2  -10.15  10.18  -2.36  0.860  5.26  0.859  -27.0  -4.1e-3  1.97 # ref. 1
+	-Vm  -1.57e-2  -10.15  10.18  -2.36  0.860  5.26  0.859  -27.0  -4.1e-3  1.97
+	-viscosity  0.472  -0.252  5.51e-3  3.67e-3  0  1.876
 Ba+2 = Ba+2
 	-dw	 0.848e-9  46
-	-Vm  2.063  -10.06  1.9534  -2.36  0.4218  5  1.58  -12.03  -8.35e-3  1 # ref. 1
+	-Vm  2.063  -10.06  1.9534  -2.36  0.4218  5  1.58  -12.03  -8.35e-3  1
+	-viscosity  0.339  -0.226  1.38e-2  3.06e-2  0  0.768
 Mn+2 = Mn+2
 	-dw	 0.688e-9
 	-Vm  -1.10  -8.03  4.08  -2.45  1.4  6  8.07  0  -1.51e-2  0.118 # ref. 2
 Fe+2 = Fe+2
 	-dw	 0.719e-9
-	-Vm  -0.3255  -9.687  1.536  -2.379  0.3033  6  -4.21e-2  39.7  0  1 # ref. 1
+	-Vm  -0.3255  -9.687  1.536  -2.379  0.3033  6  -4.21e-2  39.7  0  1
 Cl- = Cl-
 	-dw	 2.03e-9  194  1.6  6.9
-	-Vm  4.465  4.801  4.325  -2.847  1.748  0  -0.331  20.16  0  1 # ref. 1
+	-Vm  4.465  4.801  4.325  -2.847  1.748  0  -0.331  20.16  0  1
+	-viscosity   0  0  0  0  0  0  1 # the reference solute
 CO3-2 = CO3-2
-	-dw	 0.955e-9  0  1.12  2.84
-	-Vm  4.91  0  0  -5.41  4.76  0  0.386  89.7  -1.57e-2  1 # ref. 1
+        -dw     0.955e-9   225  1.002  3.96
+	-Vm  8.569  -10.40  -19.38  3e-4  4.61  0  2.99  0  -3.23e-2  0.872
+	-viscosity  0  0.296  3.63e-2  2e-4  -1.90e-2  1.881  -1.754
 SO4-2 = SO4-2
-	-dw	 1.07e-9  34  4.46  25.9
-	-Vm  -7.77  43.17  141.1  -42.45  3.794  0  4.97  26.5  -5.77e-2  0.45 # ref. 1
+	-dw	1.07e-9  138  3.95  25.9
+	-Vm  8.75  5.48  0  -6.41   3.32  0  0  0  -9.33E-2  0
+	-viscosity  -7.63e-2  0.229  1.34e-2   1.76e-3   -1.52e-3  2.079  0.271
 B(OH)3 = B(OH)3
 	-dw	1.1e-9
 	-Vm 7.0643   8.8547   3.5844   -3.1451 -.2000  # supcrt
 Br- = Br-
 	-dw	 2.01e-9  258
 	-Vm   6.72  2.85  4.21  -3.14  1.38  0  -9.56e-2  7.08  -1.56e-3  1 # ref. 2
+	-viscosity  -1.16e-2  -5.23e-2  5.54e-2  1.22e-2  0.119  0.9969  0.818
 H4SiO4 = H4SiO4
 	-dw  1.10e-9
 	-Vm  10.5  1.7  20  -2.7  0.1291 # supcrt + 2*H2O in a1
@@ -97,36 +108,38 @@ Oxg = Oxg # O2
 	-Vm   5.7889  6.3536  3.2528  -3.0417   -0.3943 # supcrt
 Mtg = Mtg # CH4
 	-dw   1.85e-9
-	-Vm   9.01  -1.11  0  -1.85  -1.50 # ref. 1 + Hnedkovsky et al., 1996, JCT 28, 125
+	-Vm   9.01  -1.11  0  -1.85  -1.50 # Hnedkovsky et al., 1996, JCT 28, 125
 Ntg = Ntg # N2
 	-dw	 1.96e-9
 	-Vm 7 # Pray et al., 1952, IEC 44. 1146
 H2Sg = H2Sg # H2S
 	-dw	 2.1e-9
-        -Vm  1.39  28.3  0  -7.22  -0.59 # ref. 1 + Hnedkovsky et al., 1996, JCT 28, 125
+        -Vm  1.39  28.3  0  -7.22  -0.59 # Hnedkovsky et al., 1996, JCT 28, 125
 # aqueous species
 H2O = OH- + H+
 	-analytic  293.29227  0.1360833  -10576.913  -123.73158  0  -6.996455e-5
 	-dw	 5.27e-9  548  0.52  1e-10
-	-Vm  -9.66  28.5  80.0 -22.9 1.89 0 1.09 0 0 1 # ref. 1
+	-Vm  -9.66  28.5  80.0 -22.9 1.89 0 1.09 0 0 1
+	-viscosity  -5.45e-2  0.142  1.45e-2  -3e-5  0  3.231  -1.791 # < 5 M Li,Na,KOH
 CO3-2 + H+ = HCO3-
 	log_k	   10.3393
 	delta_h -3.561  kcal
 	-analytic    107.8975    0.03252849  -5151.79   -38.92561    563713.9
-	-dw	 1.18e-9  0  1.43  1e-10
-	-Vm  8.54  0  -11.7  0  1.6  0  0  116  0  1 # ref. 1
+	-dw	1.18e-9  -79.0  0.956  -3.29
+	-Vm  9.463  -2.49  -11.92  0  1.63  0  0  130  0  0.691
+	-viscosity  0  0.633  7.2e-3  0  0  0  1.087
 CO3-2 + 2 H+ = CO2 + H2O
 	log_k	   16.6767
 	delta_h	 -5.738  kcal
 	-analytic    464.1965    0.09344813  -26986.16	-165.75951   2248628.9
 	-dw	 1.92e-9
-	-Vm   7.29  0.92  2.07  -1.23  -1.60 # ref. 1 + McBride et al. 2015, JCED 60, 171
+	-Vm   7.29  0.92  2.07  -1.23  -1.60 # McBride et al. 2015, JCED 60, 171
 SO4-2 + H+ = HSO4-
 	log_k	   1.979
 	delta_h 4.91    kcal
 	-analytic   -5.3585   0.0183412   557.2461
 	-dw	 1.33e-9
-	-Vm 8.2 9.2590   2.1108   -3.1618 1.1748  0 -0.3 15 0 1 # ref. 1
+	-Vm 8.2 9.2590   2.1108   -3.1618 1.1748  0 -0.3 15 0 1
 H2Sg = HSg- + H+
 	log_k	-6.994
 	delta_h 5.30	kcal
@@ -240,7 +253,7 @@ Calcite
 	CaCO3 = CO3-2 + Ca+2
 	log_k	   -8.406
 	delta_h -2.297 kcal
-	-analytic  8.481      -0.032644  -2133 # ref. 3 + data from Ellis, 1959, Plummer and Busenberg, 1982 
+	-analytic  8.481      -0.032644  -2133 # ref. 3 with data from Ellis, 1959, Plummer and Busenberg, 1982 
 	-Vm 36.9
 Carnallite
 	KMgCl3:6H2O  =  K+ + Mg+2 + 3Cl- + 6H2O
@@ -271,7 +284,7 @@ Dolomite
 	CaMg(CO3)2 = Ca+2 + Mg+2 + 2 CO3-2
 	log_k	   -17.09
 	delta_h -9.436 kcal
-	-analytic  -120.63  -0.1051  0  54.509 # 50–175°C, Bénézeth et al., 2018, GCA 224, 262-275.
+	-analytic  -120.63  -0.1051  0  54.509 # 50�175�C, B�n�zeth et al., 2018, GCA 224, 262-275.
 	-Vm 64.5
 Enstatite
 	MgSiO3 + 2 H+  = - H2O + Mg+2 + H4SiO4 # llnl.dat
@@ -481,11 +494,11 @@ Ntg(g)
 	T_c  126.2 ; -P_c   33.50 ; -Omega 0.039
 Mtg(g)
 	Mtg = Mtg
-	-analytic   10.44  -7.65e-3  -6669  0  1.014e6 # CH4 solubilities 25 - 100°C
+	-analytic   10.44  -7.65e-3  -6669  0  1.014e6 # CH4 solubilities 25 - 100�C
 	T_c  190.6 ; -P_c   45.40 ; -Omega 0.008
 H2Sg(g)
 	H2Sg  =  H+ + HSg-
-	-analytic -45.07  -0.02418  0  17.9205 # H2S solubilities, 0 - 300°C, 1 - 987 atm, Jiang et al., 2020, CG 555, 119816
+	-analytic -45.07  -0.02418  0  17.9205 # H2S solubilities, 0 - 300�C, 1 - 987 atm, Jiang et al., 2020, CG 555, 119816
 	T_c  373.2 ; -P_c  88.20 ; -Omega 0.1
 PITZER
 -B0
@@ -676,7 +689,7 @@ PITZER
   Cl-       CO2      -0.005
   Cl-       H2Sg     -0.005
   Cl-       (H2Sg)2  -0.005
-  CO2       CO2      -1.34e-2   348   0.803 # new VM("CO2"), CO2 solubilities at high P, 0 - 150°C
+  CO2       CO2      -1.34e-2   348   0.803 # new VM("CO2"), CO2 solubilities at high P, 0 - 150�C
   CO2       HSO4-    -0.003
   CO2       K+        0.051
   CO2       Mg+2      0.183
@@ -980,18 +993,31 @@ END
 #   W * QBrn is the energy of solvation, QBrn is the pressure dependence of the Born equation,
 #     W is fitted on measured solution densities.
 #   z is charge of the solute species.
-#   Av is the Debye-Hückel limiting slope (DH_AV in PHREEQC basic).
-#   a0 is the ion-size parameter in the extended Debye-Hückel equation:
+#   Av is the Debye-H�ckel limiting slope (DH_AV in PHREEQC basic).
+#   a0 is the ion-size parameter in the extended Debye-H�ckel equation:
 #     f(I^0.5) = I^0.5 / (1 + a0 * DH_B * I^0.5),
 #     a0 = -gamma x for cations, = 0 for anions.
 # For details, consult ref. 1.
+# =============================================================================================
+# The viscosity is calculated with a (modified) Jones-Dole equation:
+#    viscos / viscos_0 = 1 + A Sum(0.5 z_i m_i) + fan (B_i m_i + D_i m_i n_i)
+# Parameters are for calculating the B and D terms:
+#    -viscosity 9.35e-2 -8.31e-2 2.487e-2 4.49e-4 2.01e-2 1.570    0
+#    #           b0       b1       b2      d1       d2      d3     tan
+#    z_i is absolute charge number, m_i is molality of i
+#    B_i = b0 + b1 exp(-b2 * tc)
+#    fan = (2 - tan V_i / V_Cl-), corrects for the volume of anions
+#    D_i = d1 + exp(-d2 tc)
+#    n_i = ((1 + fI)^d3 + ((z_i^2 + z_i) / 2 � m_i)d^3 / (2 + fI), fI is an ionic strength term.
+# For details, consult ref. 5.
 #
-# ref. 1: Appelo, Parkhurst and Post, 2014. Geochim. Cosmochim. Acta 125, 49–67.
-# ref. 2: Procedures from ref. 1 using data compiled by Laliberté, 2009, J. Chem. Eng. Data 54, 1725.
-# ref. 3: Appelo, 2015, Appl. Geochem. 55, 62–71.
+# ref. 1: Appelo, Parkhurst and Post, 2014. Geochim. Cosmochim. Acta 125, 49�67.
+# ref. 2: Procedures from ref. 1 using data compiled by Lalibert�, 2009, J. Chem. Eng. Data 54, 1725.
+# ref. 3: Appelo, 2015, Appl. Geochem. 55, 62�71.
 #                 http://www.hydrochemistry.eu/pub/pitzer_db/appendix.zip contains example files
 #                 for the high P,T Pitzer model and improvements for Calcite.
 # ref. 4: Appelo, 2017, Cem. Concr. Res. 101, 102-113.
+# ref. 5: Appelo and Parkhurst in prep., for parameters see subroutine viscosity in transport.cpp
 #
 # =============================================================================================
 # It remains the responsibility of the user to check the calculated results, for example with

From 399344e2d5f22d4edd69ebd5c71b43d15d5a13b9 Mon Sep 17 00:00:00 2001
From: David Parkhurst <dlparkhurst@gmail.com>
Date: Tue, 4 Apr 2023 14:04:58 -0600
Subject: [PATCH 060/384] fixed surface.cxx correct_gc. tweaked P_Vm, but it is
 not too stable.

---
 RELEASE.TXT | 48 +++++++++++++++++++++++++++++++++++++++---------
 1 file changed, 39 insertions(+), 9 deletions(-)

diff --git a/RELEASE.TXT b/RELEASE.TXT
index 98a4acbc..391134bc 100644
--- a/RELEASE.TXT
+++ b/RELEASE.TXT
@@ -1,4 +1,24 @@
 Version @PHREEQC_VER@: @PHREEQC_DATE@
+  	-----------------
+	April 3, 2023
+  	-----------------
+	The viscosity of multi-species solutions is calculated with a (modified) 
+	Jones-Dole equation:
+	
+    viscos / viscos_0 = 1 + A Sum(0.5 z_i m_i) + fan (B_i m_i + D_i m_i n_i)
+
+    Parameters SOLUTION_SPECIES definitions are for calculating the B and D terms:
+    -viscosity 9.35e-2 -8.31e-2 2.487e-2 4.49e-4 2.01e-2 1.570    0
+               b0      b1       b2       d1      d2      d3       tan
+			   
+    z_i is absolute charge number, m_i is molality of i
+    B_i = b0 + b1 exp(-b2 * tc)
+    fan = (2 - tan V_i / V_Cl-), corrects for the volume of anions
+    D_i = d1 + exp(-d2 tc)
+    n_i = ((1 + fI)^d3 + ((z_i^2 + z_i) / 2 � m_i)d^3 / (2 + fI), fI is an ionic strength term.
+    For details, consult 
+    Appelo and Parkhurst in prep., for details see subroutine viscosity in transport.cpp
+
   	-----------------
 	February 28, 2023
   	-----------------
@@ -39,14 +59,19 @@ Version @PHREEQC_VER@: @PHREEQC_DATE@
   	-----------------
 	February 26, 2023
   	-----------------
-	PhreeqcRM: Added a rudimentary BMI (Basic Model Interface) for C++. 
-	The interface adds minimal capabilities to the other methods of 
-	PhreeqcRM. The only new capabilities are (1) the capability to
+	PhreeqcRM: Added a BMI (Basic Model Interface) for C++. 
+	The interface is a repackaging of the available methods of 
+	PhreeqcRM. All PhreeqcRM methods are available, in addition
+	to the BMI methods.
+	
+	New capabilities include (1) the capability to
 	retrieve units for the variables for BMI_GetValues and BMI_SetValues,
-	and (2) the capability to use YAML (YAML ain't Markup Language)
+	(2) the capability to use YAML (YAML ain't Markup Language)
 	to initialize a PhreeqcRM instance with the method BMI_Initialize
-	(which is equivalent to the method InitializeYAML).	The YAML 
-	capability would be especially useful if a GUI (Graphical User Interface)
+	(which is equivalent to the method InitializeYAML), and (3) the availability
+	of pointers that always point to current variable values. 
+	
+	The YAML capability would be especially useful if a GUI (Graphical User Interface)
 	is used to set up model initial conditions. The GUI could write a YAML file
 	that contains directives for PhreeqcRM methods that need to be run and 
 	the corresonding data needed to initialize a PhreeqcRM instance--for example, 
@@ -57,7 +82,8 @@ Version @PHREEQC_VER@: @PHREEQC_DATE@
 	the YAML file with BMI_Initialize to execute the specified PhreeqcRM methods 
 	to apply the data specified in the YAML file. 
 	
-	The following is represents complete sequential, noniterative transport calculation:
+	The following is represents the way BMI methods would be used to implement
+	a sequential, noniterative transport calculation:
 	
 	    PhreeqcRM phreeqc_rm(nxyz, nthreads);
         phreeqc_rm.BMI_Initialize("myfile.yaml");
@@ -78,7 +104,7 @@ Version @PHREEQC_VER@: @PHREEQC_DATE@
             phreeqc_rm.BMI_GetValue("Concentrations", c.data());
         }
 		
-	The complete set of BMI methods is as follows:
+	The set of BMI methods is as follows:
 	
 	std::string BMI_GetComponentName()
 		Returns "PhreeqcRM".
@@ -112,7 +138,11 @@ Version @PHREEQC_VER@: @PHREEQC_DATE@
 		Returns "seconds".
 		
 	void BMI_GetValue(std::string name, void* dest)
-		Returns a value or vector of values for the variable identified by name.
+		Returns a value or vector of values for the variable identified by name
+		
+	void BMI_GetValuePtr(std::string name, void* dest)
+		Returns a pointer to current values of a variable. This method
+		is available for selected variables.
 		
 	int BMI_GetVarItemsize(std::string name)
 		Returns the number of bytes needed for one element of the variable

From 0a7874068e77f654f99f8a66b57f3963fea8ec0f Mon Sep 17 00:00:00 2001
From: Darth Vader <darth@empire.com>
Date: Mon, 10 Apr 2023 03:21:02 +0000
Subject: [PATCH 061/384] Squashed 'phreeqcpp/' changes from e1de8e8..97a0327

97a0327 fixed compiler warnings except NAN
ee1acc4 changed all double precision to real(kind=8) in all files. Compiles and runs test cases.

git-subtree-dir: phreeqcpp
git-subtree-split: 97a0327aa6a4017dcd2e0298f44d5e672b05288a
---
 cl1.cpp         |  2 +-
 gases.cpp       |  2 --
 model.cpp       |  5 -----
 pitzer.cpp      | 20 ++++++++++----------
 prep.cpp        |  7 ++-----
 spread.cpp      |  4 +---
 sundialsmath.h  |  4 ++--
 sundialstypes.h |  2 +-
 tally.cpp       |  7 -------
 9 files changed, 17 insertions(+), 36 deletions(-)

diff --git a/cl1.cpp b/cl1.cpp
index 107a8ad9..b0dd1be4 100644
--- a/cl1.cpp
+++ b/cl1.cpp
@@ -142,7 +142,7 @@ cl1(int k, int l, int m, int n,
 /*        AT LEAST NKLMD COLUMNS USED FOR WORKSPACE. */
 /* S      INTEGER ARRAY OF SIZE AT LEAST KLMD, USED FOR */
 /*        WORKSPACE. */
-/*      DOUBLE PRECISION DBLE */
+/*      real(kind=8) DBLE */
 /*      REAL */
 
 /* INITIALIZATION. */
diff --git a/gases.cpp b/gases.cpp
index d64d2c97..b373068a 100644
--- a/gases.cpp
+++ b/gases.cpp
@@ -624,7 +624,6 @@ int Phreeqc::
 calc_fixed_volume_gas_pressures(void)
 /* ---------------------------------------------------------------------- */
 {
-	int n_g = 0;
 	LDBLE lp;
 	class rxn_token *rxn_ptr;
 	class phase *phase_ptr;
@@ -645,7 +644,6 @@ calc_fixed_volume_gas_pressures(void)
 		{
 			if (!PR && phase_ptr->t_c > 0 && phase_ptr->p_c > 0)
 				PR = true;
-			n_g++;
 		}
 		gas_phase_ptr->Set_total_moles(gas_phase_ptr->Get_total_moles() + gas_unknowns[i]->moles);
 	}
diff --git a/model.cpp b/model.cpp
index 9bebfc87..bf8d8fd7 100644
--- a/model.cpp
+++ b/model.cpp
@@ -2543,7 +2543,6 @@ int Phreeqc::
 calc_gas_pressures(void)
 /* ---------------------------------------------------------------------- */
 {
-	int n_g = 0;
 	LDBLE lp, V_m = 0;
 	class rxn_token *rxn_ptr;
 	std::vector<class phase *> phase_ptrs;
@@ -2576,7 +2575,6 @@ calc_gas_pressures(void)
 			phase_ptrs.push_back(phase_ptr);
 			if (!PR && phase_ptr->t_c > 0 && phase_ptr->p_c > 0)
 				PR = true;
-			n_g++;
 		}
 		if (iterations > 2 && gas_phase_ptr->Get_type() == cxxGasPhase::GP_VOLUME)
 		{
@@ -3778,7 +3776,6 @@ residuals(void)
 	int converge;
 
 	LDBLE l_toler;
-	LDBLE sum_residual;
 	LDBLE sinh_constant;
 	LDBLE sum, sum1;
 	class master *master_ptr, *master_ptr1, *master_ptr2;
@@ -3786,7 +3783,6 @@ residuals(void)
 	int print_fail;
 	std::vector<LDBLE> cd_psi;
 	print_fail = FALSE;
-	sum_residual = 0.0;
 	sigmaddl = 0;
 	sum = 0;
 /*
@@ -4530,7 +4526,6 @@ residuals(void)
  *   Store residuals in array
  */
 		my_array[((size_t)i + 1) * (count_unknowns + 1) - 1] = residual[i];
-		sum_residual += fabs(residual[i]);
 	}
 /*
  *   Return
diff --git a/pitzer.cpp b/pitzer.cpp
index 77de08e5..b71f24d3 100644
--- a/pitzer.cpp
+++ b/pitzer.cpp
@@ -52,7 +52,7 @@ pitzer_tidy(void)
 	const char *string1, *string2;
 	int i, j, order;
 	int i0, i1, i2;
-	int count_pos, count_neg, count_neut, count[3], jj;
+	int count_neut, count[3], jj;
 	LDBLE z0, z1;
 	class pitz_param *pzp_ptr;
 	class theta_param *theta_param_ptr;
@@ -339,21 +339,21 @@ pitzer_tidy(void)
 			i0 = pitz_params[i]->ispec[0];
 			i1 = pitz_params[i]->ispec[1];
 			i2 = pitz_params[i]->ispec[2];
-			count_pos = count_neg = count_neut = 0;
+			count_neut = 0;
 			for (j = 0; j <= 2; j++)
 			{
-				if (spec[pitz_params[i]->ispec[j]]->z > 0)
-				{
-					count_pos++;
-				}
+				//if (spec[pitz_params[i]->ispec[j]]->z > 0)
+				//{
+				//	count_pos++;
+				//}
 				if (spec[pitz_params[i]->ispec[j]]->z == 0)
 				{
 					count_neut++;
 				}
-				if (spec[pitz_params[i]->ispec[j]]->z < 0)
-				{
-					count_neg++;
-				}
+				//if (spec[pitz_params[i]->ispec[j]]->z < 0)
+				//{
+				//	count_neg++;
+				//}
 			}
 			/* All neutral */
 			if (count_neut == 3)
diff --git a/prep.cpp b/prep.cpp
index 82b3125c..0d26ba98 100644
--- a/prep.cpp
+++ b/prep.cpp
@@ -1980,14 +1980,13 @@ get_list_master_ptrs(const char* cptr, class master *master_ptr)
  *   Output: space is allocated and a list of master species pointers is
  *           returned.
  */
-	int j, l, count_list;
+	int j, l;
 	char token[MAX_LENGTH];
 	std::vector<class master*> master_ptr_list;
 	class master *master_ptr0;
 /*
  *   Make list of master species pointers
  */
-	count_list = 0;
 	//master_ptr_list = unknown_alloc_master();
 	master_ptr0 = master_ptr;
 	if (master_ptr0 == master_ptr->s->primary)
@@ -2147,7 +2146,7 @@ mb_for_species_aq(int n)
  *                             by coef, usually moles.
  *        mb_unknowns.coef - coefficient of s[n] in equation or relation
  */
-	int i, j;
+	int i;
 	class master *master_ptr;
 	class unknown *unknown_ptr;
 
@@ -2223,7 +2222,6 @@ mb_for_species_aq(int n)
  */
 	if (use.Get_surface_ptr() != NULL && s[n]->type < H2O && dl_type_x != cxxSurface::NO_DL)
 	{
-		j = 0;
 		for (i = 0; i < count_unknowns; i++)
 		{
 			if (x[i]->type == SURFACE_CB)
@@ -2235,7 +2233,6 @@ mb_for_species_aq(int n)
 
 				store_mb_unknowns(unknown_ptr, s_diff_layer[n][charge_ptr->Get_name()].Get_g_moles_address(),
 								  s[n]->z, s_diff_layer[n][charge_ptr->Get_name()].Get_dg_g_moles_address());
-				j++;
 			}
 		}
 	}
diff --git a/spread.cpp b/spread.cpp
index 77ada3e7..5d7137b5 100644
--- a/spread.cpp
+++ b/spread.cpp
@@ -1141,7 +1141,7 @@ copy_token_tab(std::string& token, const char **cptr)
  *      EOL,
  *      UNKNOWN.
  */
-	int i, return_value;
+	int return_value;
 	char c;
 /*
  *   Strip leading spaces
@@ -1180,7 +1180,6 @@ copy_token_tab(std::string& token, const char **cptr)
 /*
  *   Begin copying to token
  */
-	i = 0;
 	for (;;)
 	{
 		c = **cptr;
@@ -1197,7 +1196,6 @@ copy_token_tab(std::string& token, const char **cptr)
 		{
 			token.push_back(c);
 			(*cptr)++;
-			i++;
 		}
 	}
 	return (return_value);
diff --git a/sundialsmath.h b/sundialsmath.h
index 59e49d3a..4f240e81 100644
--- a/sundialsmath.h
+++ b/sundialsmath.h
@@ -13,10 +13,10 @@
  * listed here work with the type realtype as defined in                  *
  * sundialstypes.h.                                                       *
  * To do single precision floating point arithmetic, set the type         *
- * realtype to be float. To do double precision arithmetic, set           *
+ * realtype to be float. To do real(kind=8) arithmetic, set           *
  * the type realtype to be double. The default implementations            *
  * for RPowerR and RSqrt call standard math library functions             *
- * which do double precision arithmetic. If this is unacceptable          *
+ * which do real(kind=8) arithmetic. If this is unacceptable          *
  * when realtype is float, then the user should re-implement              *
  * these two routines by calling single precision routines                *
  * available on his/her machine.                                          *
diff --git a/sundialstypes.h b/sundialstypes.h
index 1003410f..ddf6c84a 100644
--- a/sundialstypes.h
+++ b/sundialstypes.h
@@ -25,7 +25,7 @@
  * The types for realtype and integertype below have been set to          *
  * double and long int, respectively. A user should modify these          *
  * type declarations as he/she sees fit. For example, if a user           *
- * wants the work with type float because double precision                *
+ * wants the work with type float because real(kind=8)                *
  * floating point arithmetic is too expensive on the user's               *
  * machine, then the definition below should be changed to:               *
  *                                                                        *
diff --git a/tally.cpp b/tally.cpp
index 969b165d..131411e1 100644
--- a/tally.cpp
+++ b/tally.cpp
@@ -798,7 +798,6 @@ build_tally_table(void)
  */
 	int j, k, l, p, save_print_use;
 	size_t n;
-	int count_tt_pure_phase, count_tt_ss_phase, count_tt_kinetics;
 	class phase *phase_ptr;
 	char token[MAX_LENGTH];
 	const char* cptr;
@@ -871,7 +870,6 @@ build_tally_table(void)
 /*
  *   Count pure phases
  */
-	count_tt_pure_phase = 0;
 	if (Rxn_pp_assemblage_map.size() > 0)
 	{
 		/* 
@@ -904,7 +902,6 @@ build_tally_table(void)
 				/*
 				 * Add to table
 				 */
-				count_tt_pure_phase++;
 				n = count_tally_table_columns;
 				extend_tally_table();
 				tally_table[n].name = phase_ptr->name;
@@ -931,7 +928,6 @@ build_tally_table(void)
 /*
  *   Add solid-solution pure phases
  */
-	count_tt_ss_phase = 0;
 	if (Rxn_ss_assemblage_map.size() > 0)
 	{
 		/* 
@@ -964,7 +960,6 @@ build_tally_table(void)
 					/*
 					 * Add to table
 					 */
-					count_tt_ss_phase++;
 					n = count_tally_table_columns;
 					extend_tally_table();
 					tally_table[n].name = phase_ptr->name;
@@ -982,7 +977,6 @@ build_tally_table(void)
 /*
  *   Add kinetic reactants
  */
-	count_tt_kinetics = 0;
 	if (Rxn_kinetics_map.size() > 0)
 	{
 		std::map<int, cxxKinetics>::iterator it;
@@ -1006,7 +1000,6 @@ build_tally_table(void)
 				/*
 				 * Add to table
 				 */
-				count_tt_kinetics++;
 				n = count_tally_table_columns;
 				extend_tally_table();
 				tally_table[n].name = string_hsave(kinetics_comp_ptr->Get_rate_name().c_str());

From aff166b18426080aa53a136931d221f7afa810d3 Mon Sep 17 00:00:00 2001
From: Darth Vader <darth@empire.com>
Date: Mon, 10 Apr 2023 18:27:31 +0000
Subject: [PATCH 062/384] Squashed 'phreeqcpp/' changes from 97a0327..e7c12e1

e7c12e1 Merge commit '823f839bc515d692be4dba290f43673b3c0493ab'
823f839 Squashed 'common/' changes from 04cb71a..6e625e5
c0c3f59 Merge remote-tracking branch 'github/master'
6a30753 changed math.h to cmath.
171ff7f ifdef for NAN
f0839d1 fixed warnings from Intel C++ 2023 compiler
49d0a56 fixed surface.cxx correct_gc. tweaked P_Vm, but it is not too stable.
f2b8caa added viscosity to solution.h, solution.cpp, and xsolution_save
7ff51aa Tony's viscosity with many examples

git-subtree-dir: phreeqcpp
git-subtree-split: e7c12e191414a87ddcedcf73f17d7765702cb75b
---
 ChartObject.cpp     |   3 +-
 PBasic.cpp          |   2 +-
 PBasic.h            |   3 +-
 Phreeqc.h           |   4 +-
 Solution.cxx        |  23 ++-
 Solution.h          |   3 +
 SolutionIsotope.cxx |   3 +-
 Surface.cxx         |  31 +++-
 Surface.h           |   4 +
 basicsubs.cpp       | 215 ++++++++++++++++-------
 cl1.cpp             |   3 +-
 class_main.cpp      |   4 +-
 common/Utils.cxx    |   3 +-
 gases.cpp           |   2 +
 global_structures.h |   4 +-
 integrate.cpp       | 407 ++++++++++++++++++++++++++------------------
 inverse.cpp         |  14 +-
 isotopes.cpp        |   9 +-
 kinetics.cpp        |   3 +-
 mainsubs.cpp        |  10 +-
 model.cpp           |   5 +
 pitzer.cpp          |  18 +-
 prep.cpp            |   5 +
 print.cpp           |  12 +-
 read.cpp            |  51 +++++-
 spread.cpp          |   3 +
 sundialsmath.cpp    |   3 +-
 tally.cpp           |   7 +
 tidy.cpp            |  12 +-
 transport.cpp       |  54 +++---
 30 files changed, 614 insertions(+), 306 deletions(-)

diff --git a/ChartObject.cpp b/ChartObject.cpp
index 9d6513ce..018e3b25 100644
--- a/ChartObject.cpp
+++ b/ChartObject.cpp
@@ -11,7 +11,8 @@
 #include "ChartObject.h"
 #include "Parser.h"
 #include <fstream>
-#include <math.h>
+//#include <math.h>
+#include <cmath>
 #include <iomanip>
 #include "phqalloc.h"
 
diff --git a/PBasic.cpp b/PBasic.cpp
index 99b4661d..b76897ad 100644
--- a/PBasic.cpp
+++ b/PBasic.cpp
@@ -7215,7 +7215,7 @@ _NilCheck(void)
 	return _Escape(-3);
 }
 
-#ifdef SKIP
+#ifdef NPP
 /* The following is suitable for the HP Pascal operating system.
    It might want to be revised when emulating another system. */
 
diff --git a/PBasic.h b/PBasic.h
index 95d77db2..73321cc8 100644
--- a/PBasic.h
+++ b/PBasic.h
@@ -7,7 +7,8 @@
 #include <stdio.h>
 #include <limits.h>
 #include <ctype.h>
-#include <math.h>
+//#include <math.h>
+#include <cmath>
 #include <setjmp.h>
 #include "phrqtype.h"
 #include "PHRQ_base.h"
diff --git a/Phreeqc.h b/Phreeqc.h
index a0e38bc0..9881c015 100644
--- a/Phreeqc.h
+++ b/Phreeqc.h
@@ -283,12 +283,12 @@ public:
 	int sum_diffuse_layer(cxxSurfaceCharge* surface_charge_ptr1);
 	int calc_all_donnan(void);
 	int calc_init_donnan(void);
+	LDBLE calc_psi_avg(cxxSurfaceCharge * charge_ptr, LDBLE surf_chrg_eq, LDBLE nDbl, std::vector<LDBLE> &zcorr);
 	LDBLE g_function(LDBLE x_value);
 	LDBLE midpnt(LDBLE x1, LDBLE x2, int n);
 	void polint(LDBLE* xa, LDBLE* ya, int n, LDBLE xv, LDBLE* yv,
 		LDBLE* dy);
 	LDBLE qromb_midpnt(cxxSurfaceCharge* charge_ptr, LDBLE x1, LDBLE x2);
-	LDBLE calc_psi_avg(cxxSurfaceCharge* charge_ptr, LDBLE surf_chrg_eq);
 
 	// inverse.cpp -------------------------------
 	int inverse_models(void);
@@ -1851,7 +1851,7 @@ isfinite handling
 #elif defined(HAVE_FINITE)
 #  define PHR_ISFINITE(x) finite(x)
 #elif defined(HAVE_ISNAN)
-#  define PHR_ISFINITE(x) ( ((x) == 0.0) || ((!isnan(x)) && ((x) != (2.0 * (x)))) )
+#  define PHR_ISFINITE(x) ( ((x) == 0.0) || ((!std::isnan(x)) && ((x) != (2.0 * (x)))) )
 #else
 #  define PHR_ISFINITE(x) ( ((x) == 0.0) || (((x) == (x)) && ((x) != (2.0 * (x)))) )
 #endif
diff --git a/Solution.cxx b/Solution.cxx
index cb2d2941..bc1bd80e 100644
--- a/Solution.cxx
+++ b/Solution.cxx
@@ -47,6 +47,7 @@ cxxSolution::cxxSolution(PHRQ_io * io)
 	this->total_o = 55.55;
 	this->cb = 0.0;
 	this->density = 1.0;
+	this->viscosity = 1.0;
 	this->mass_water = 1.0;
 	this->soln_vol = 1.0;
 	this->total_alkalinity = 0.0;
@@ -80,6 +81,7 @@ cxxSolution::operator =(const cxxSolution &rhs)
 		this->total_h                    = rhs.total_h;
 		this->total_o                    = rhs.total_o;
 		this->density                    = rhs.density;
+		this->viscosity = rhs.viscosity;
 		this->cb                         = rhs.cb;
 		this->mass_water                 = rhs.mass_water;
 		this->soln_vol                   = rhs.soln_vol;
@@ -269,6 +271,10 @@ cxxSolution::dump_raw(std::ostream & s_oss, unsigned int indent, int *n_out) con
 	s_oss << indent1;
 	s_oss << "-density                   " << this->density << "\n";
 
+	// new identifier
+	s_oss << indent1;
+	s_oss << "-viscosity                 " << this->viscosity << "\n";
+
 	// soln_total conc structures
 	s_oss << indent1;
 	s_oss << "-totals" << "\n";
@@ -1070,6 +1076,16 @@ cxxSolution::read_raw(CParser & parser, bool check)
 			opt_save = 27;
 		}
 		break;
+		case 28:				// viscosity
+			if (!(parser.get_iss() >> this->viscosity))
+			{
+				this->viscosity = 1.0;
+				parser.incr_input_error();
+				parser.error_msg("Expected numeric value for viscosity.",
+					PHRQ_io::OT_CONTINUE);
+			}
+			opt_save = CParser::OPT_DEFAULT;
+			break;
 		}
 		if (opt == CParser::OPT_EOF || opt == CParser::OPT_KEYWORD)
 			break;
@@ -1365,6 +1381,7 @@ cxxSolution::zero()
 	this->total_o = 0.0;
 	this->cb = 0.0;
 	this->density = 1.0;
+	this->viscosity = 1.0;
 	this->mass_water = 0.0;
 	this->soln_vol = 0.0;
 	this->total_alkalinity = 0.0;
@@ -1397,6 +1414,7 @@ cxxSolution::add(const cxxSolution & addee, LDBLE extensive)
 	this->total_o += addee.total_o * extensive;
 	this->cb += addee.cb * extensive;
 	this->density = f1 * this->density + f2 * addee.density;
+	this->viscosity = f1 * this->viscosity + f2 * addee.viscosity;
 	this->patm = f1 * this->patm + f2 * addee.patm;
 	// this->potV = f1 * this->potV + f2 * addee.potV; // appt
 	this->mass_water += addee.mass_water * extensive;
@@ -1574,6 +1592,7 @@ cxxSolution::Serialize(Dictionary & dictionary, std::vector < int >&ints,
 	doubles.push_back(this->cb);
 	doubles.push_back(this->mass_water);
 	doubles.push_back(this->density);
+	doubles.push_back(this->viscosity);
 	doubles.push_back(this->soln_vol);
 	doubles.push_back(this->total_alkalinity);
 /*
@@ -1660,6 +1679,7 @@ cxxSolution::Deserialize(Dictionary & dictionary, std::vector < int >&ints, std:
 	this->cb = doubles[dd++];
 	this->mass_water = doubles[dd++];
 	this->density = doubles[dd++];
+	this->viscosity = doubles[dd++];
 	this->soln_vol = doubles[dd++];
 	this->total_alkalinity = doubles[dd++];
 /*
@@ -1752,6 +1772,7 @@ const std::vector< std::string >::value_type temp_vopts[] = {
 	std::vector< std::string >::value_type("species_map"), 	                        // 24
 	std::vector< std::string >::value_type("log_gamma_map"), 	                    // 25
 	std::vector< std::string >::value_type("potential"), 	                        // 26
-	std::vector< std::string >::value_type("log_molalities_map")                    // 27
+	std::vector< std::string >::value_type("log_molalities_map"),                   // 27
+	std::vector< std::string >::value_type("viscosity")                             // 28
 };									   
 const std::vector< std::string > cxxSolution::vopts(temp_vopts, temp_vopts + sizeof temp_vopts / sizeof temp_vopts[0]);	
diff --git a/Solution.h b/Solution.h
index cecabe78..eef728d4 100644
--- a/Solution.h
+++ b/Solution.h
@@ -49,6 +49,8 @@ class cxxSolution:public cxxNumKeyword
 	void Set_cb(LDBLE l_cb)                             {this->cb = l_cb;}
 	LDBLE Get_density() const                           {return this->density;}
 	void Set_density(LDBLE l_density)                   {this->density = l_density;}
+	LDBLE Get_viscosity() const { return this->viscosity; }
+	void Set_viscosity(LDBLE l_viscos) { this->viscosity = l_viscos; }
 	LDBLE Get_mass_water() const                        {return this->mass_water;}
 	void Set_mass_water(LDBLE l_mass_water)             {this->mass_water = l_mass_water;}
 	LDBLE Get_total_alkalinity() const                  {return this->total_alkalinity;}
@@ -131,6 +133,7 @@ class cxxSolution:public cxxNumKeyword
 	LDBLE cb;
 	LDBLE mass_water;
 	LDBLE density;
+	LDBLE viscosity;
 	LDBLE soln_vol;
 	LDBLE total_alkalinity;
 	cxxNameDouble totals;
diff --git a/SolutionIsotope.cxx b/SolutionIsotope.cxx
index 78d832a5..4059b0b9 100644
--- a/SolutionIsotope.cxx
+++ b/SolutionIsotope.cxx
@@ -70,7 +70,8 @@ cxxSolutionIsotope::dump_xml(std::ostream & s_oss, unsigned int indent) const
 #ifdef NPP
 	if (!isnan(this->ratio_uncertainty))
 #else
-	if (this->ratio_uncertainty != NAN)
+	//if (this->ratio_uncertainty != NAN)
+	if (!std::isnan(this->ratio_uncertainty))
 #endif
 	{
 		s_oss << indent1;
diff --git a/Surface.cxx b/Surface.cxx
index 40c8cc0f..ed55bb2d 100644
--- a/Surface.cxx
+++ b/Surface.cxx
@@ -36,6 +36,7 @@ cxxSurface::cxxSurface(PHRQ_io *io)
 	dl_type = NO_DL;
 	sites_units = SITES_ABSOLUTE;
 	only_counter_ions = false;
+	correct_GC = false;
 	thickness = 1e-8;
 	debye_lengths = 0.0;
 	DDL_viscosity = 1.0;
@@ -55,6 +56,7 @@ cxxNumKeyword(io)
 	dl_type = NO_DL;
 	sites_units = SITES_ABSOLUTE;
 	only_counter_ions = false;
+	correct_GC = false;
 	thickness = 1e-8;
 	debye_lengths = 0.0;
 	DDL_viscosity = 1.0;
@@ -128,6 +130,8 @@ cxxSurface::dump_raw(std::ostream & s_oss, unsigned int indent, int *n_out) cons
 	s_oss << indent1;
 	s_oss << "-only_counter_ions         " << this->only_counter_ions << "\n";
 	s_oss << indent1;
+	s_oss << "-correct_GC                " << this->correct_GC << "\n";
+	s_oss << indent1;
 	s_oss << "-thickness                 " << this->thickness << "\n";
 	s_oss << indent1;
 	s_oss << "-debye_lengths             " << this->debye_lengths << "\n";
@@ -189,6 +193,7 @@ cxxSurface::read_raw(CParser & parser, bool check)
 	this->Set_tidied(true);
 
 	bool only_counter_ions_defined(false);
+	//bool correct_GC_defined(false);
 	bool thickness_defined(false);
 	bool type_defined(false);
 	bool dl_type_defined(false);
@@ -468,6 +473,17 @@ cxxSurface::read_raw(CParser & parser, bool check)
 					PHRQ_io::OT_CONTINUE);
 			}
 			break;
+		case 19:				// correct_GC
+			if (!(parser.get_iss() >> this->correct_GC))
+			{
+				this->correct_GC = false;
+				parser.incr_input_error();
+				parser.
+					error_msg("Expected boolean value for correct_GC.",
+						PHRQ_io::OT_CONTINUE);
+			}
+			//correct_GC_defined = true;
+			break;
 		}
 		if (opt == CParser::OPT_EOF || opt == CParser::OPT_KEYWORD)
 			break;
@@ -482,6 +498,13 @@ cxxSurface::read_raw(CParser & parser, bool check)
 				error_msg("Only_counter_ions not defined for SURFACE_RAW input.",
 				PHRQ_io::OT_CONTINUE);
 		}
+		//if (correct_GC_defined == false)
+		//{
+		//	parser.incr_input_error();
+		//	parser.
+		//		error_msg("correct_GC not defined for SURFACE_RAW input.",
+		//		PHRQ_io::OT_CONTINUE);
+		//}
 		if (thickness_defined == false)
 		{
 			parser.incr_input_error();
@@ -559,6 +582,7 @@ cxxSurface::add(const cxxSurface & addee_in, LDBLE extensive)
 	if (this->surface_comps.size() == 0)
 	{
 		this->only_counter_ions = addee.only_counter_ions;
+		this->correct_GC = addee.correct_GC;
 		this->dl_type = addee.dl_type;
 		this->type = addee.type;
 		this->sites_units = addee.sites_units;
@@ -730,6 +754,7 @@ cxxSurface::Serialize(Dictionary & dictionary, std::vector < int >&ints,
 	doubles.push_back(this->debye_lengths);
 	doubles.push_back(this->DDL_viscosity);
 	doubles.push_back(this->DDL_limit);
+	ints.push_back(this->correct_GC ? 1 : 0);
 	ints.push_back(this->transport ? 1 : 0);
 	this->totals.Serialize(dictionary, ints, doubles);
 	ints.push_back(this->solution_equilibria ? 1 : 0);
@@ -776,6 +801,7 @@ cxxSurface::Deserialize(Dictionary & dictionary, std::vector < int >&ints,
 	this->debye_lengths = doubles[dd++];
 	this->DDL_viscosity = doubles[dd++];
 	this->DDL_limit = doubles[dd++];
+	this->correct_GC = (ints[ii++] != 0);
 	this->transport = (ints[ii++] != 0);
 	this->totals.Deserialize(dictionary, ints, doubles, ii, dd);
 	this->solution_equilibria = (ints[ii++] != 0);
@@ -803,6 +829,7 @@ const std::vector< std::string >::value_type temp_vopts[] = {
 	std::vector< std::string >::value_type("solution_equilibria"),	// 15
 	std::vector< std::string >::value_type("n_solution"),	        // 16
 	std::vector< std::string >::value_type("totals"), 	            // 17
-	std::vector< std::string >::value_type("tidied") 	            // 18
-};									   
+	std::vector< std::string >::value_type("tidied"),	            // 18
+	std::vector< std::string >::value_type("correct_gc")	        // 19
+};
 const std::vector< std::string > cxxSurface::vopts(temp_vopts, temp_vopts + sizeof temp_vopts / sizeof temp_vopts[0]);	
diff --git a/Surface.h b/Surface.h
index 7f97bce3..f01c716c 100644
--- a/Surface.h
+++ b/Surface.h
@@ -67,6 +67,9 @@ public:
 	void Set_DDL_viscosity(LDBLE t) {DDL_viscosity = t;}
 	LDBLE Get_DDL_limit(void) const {return DDL_limit;}
 	void Set_DDL_limit(LDBLE t) {DDL_limit = t;}
+	bool Get_correct_GC(void) const { return correct_GC; }
+	void Set_correct_GC(bool tf) { correct_GC = tf; }
+	std::vector<LDBLE> Donnan_factors;
 	bool Get_transport(void) const {return transport;}
 	void Set_transport(bool tf) {transport = tf;}
 	cxxNameDouble & Get_totals() {return this->totals;}
@@ -91,6 +94,7 @@ protected:
 	LDBLE debye_lengths;
 	LDBLE DDL_viscosity;
 	LDBLE DDL_limit;
+	bool correct_GC;
 	bool transport;
 	cxxNameDouble totals;
 	bool solution_equilibria;
diff --git a/basicsubs.cpp b/basicsubs.cpp
index 1a6d11df..3094c18b 100644
--- a/basicsubs.cpp
+++ b/basicsubs.cpp
@@ -187,21 +187,60 @@ diff_c(const char *species_name)
 /* ---------------------------------------------------------------------- */
 {
 	class species *s_ptr;
-	LDBLE g;
+	LDBLE ka, l_z, Dw, ff, sqrt_mu;
+	sqrt_mu = sqrt(mu_x);
 
 	s_ptr = s_search(species_name);
-	if (s_ptr != NULL /*&& s_ptr->in != FALSE && s_ptr->type < EMINUS*/)
+	//LDBLE g;
+	//if (s_ptr != NULL /*&& s_ptr->in != FALSE && s_ptr->type < EMINUS*/)
+	//{
+	//	g = s_ptr->dw;
+	//	if (s_ptr->dw_t)
+	//			g *= exp(s_ptr->dw_t / tk_x - s_ptr->dw_t / 298.15);
+	//	g *= viscos_0_25 / viscos * tk_x / 298.15;
+	//}
+	//else
+	//{
+	//	g = 0;
+	//}
+	//return (g);
+	if (s_ptr == NULL)
+		return(0);
+	if ((Dw = s_ptr->dw) == 0)
 	{
-		g = s_ptr->dw;
-		if (s_ptr->dw_t)
-				g *= exp(s_ptr->dw_t / tk_x - s_ptr->dw_t / 298.15);
-		g *= viscos_0_25 / viscos * tk_x / 298.15;
+		if (correct_Dw)
+			Dw = default_Dw;
+		else
+			return(0);
+	}
+	if ((l_z = fabs(s_ptr->z)) == 0)
+	{
+		//l_z = 1; // only a 1st approximation for correct_Dw in electrical field
 	}
 	else
 	{
-		g = 0;
+		if (s_ptr->dw_a2)
+			ka = DH_B * s_ptr->dw_a2 * sqrt_mu / (1 + pow(mu_x, 0.75));
+		else
+			ka = DH_B * 4.73 * sqrt_mu / (1 + pow(mu_x, 0.75));
+		if (s_ptr->dw_a)
+		{
+			ff = exp(-s_ptr->dw_a * DH_A * l_z * sqrt_mu / (1 + ka));
+			//if (print_viscosity && s_ptr->dw_a_visc)
+			//	ff *= pow((viscos_0 / viscos), s_ptr->dw_a_visc);
+		}
+		else
+		{
+			ff = exp(-1.6 * DH_A * l_z * sqrt_mu / (1 + ka));
+		}
+		Dw *= ff;
 	}
-	return (g);
+
+	if (tk_x != 298.15 && s_ptr->dw_t)
+		Dw *= exp(s_ptr->dw_t / tk_x - s_ptr->dw_t / 298.15);
+
+	s_ptr->dw_corr = Dw;
+	return (Dw * viscos_0_25 / viscos_0);
 }
 /* ---------------------------------------------------------------------- */
 LDBLE Phreeqc::
@@ -209,22 +248,58 @@ setdiff_c(const char *species_name, double d)
 /* ---------------------------------------------------------------------- */
 {
 	class species *s_ptr;
-	LDBLE g;
+	LDBLE ka, l_z, Dw, ff, sqrt_mu;
+	sqrt_mu = sqrt(mu_x);
 
 	s_ptr = s_search(species_name);
-	if (s_ptr != NULL)
+
+	//LDBLE g;
+	//s_ptr = s_search(species_name);
+	//if (s_ptr != NULL)
+	//{
+
+	//	s_ptr->dw = d;
+	//	g = s_ptr->dw;
+	//	if (s_ptr->dw_t)
+	//			g *= exp(s_ptr->dw_t / tk_x - s_ptr->dw_t / 298.15);
+	//	g *= viscos_0_25 / viscos * tk_x / 298.15;;
+	//}
+	//else
+	//{
+	//	g = 0;
+	//}
+	//return (g);
+	if (s_ptr == NULL)
+		return(0);
+	Dw = s_ptr->dw = d;
+	if ((l_z = fabs(s_ptr->z)) == 0)
 	{
-		s_ptr->dw = d;
-		g = s_ptr->dw;
-		if (s_ptr->dw_t)
-				g *= exp(s_ptr->dw_t / tk_x - s_ptr->dw_t / 298.15);
-		g *= viscos_0_25 / viscos * tk_x / 298.15;;
+		//l_z = 1; // only a 1st approximation for correct_Dw in electrical field
 	}
 	else
 	{
-		g = 0;
+		if (s_ptr->dw_a2)
+			ka = DH_B * s_ptr->dw_a2 * sqrt_mu / (1 + pow(mu_x, 0.75));
+		else
+			ka = DH_B * 4.73 * sqrt_mu / (1 + pow(mu_x, 0.75));
+		if (s_ptr->dw_a)
+		{
+			ff = exp(-s_ptr->dw_a * DH_A * l_z * sqrt_mu / (1 + ka));
+			//if (print_viscosity && s_ptr->dw_a_visc)
+			//	ff *= pow((viscos_0 / viscos), s_ptr->dw_a_visc);
+		}
+		else
+		{
+			ff = exp(-1.6 * DH_A * l_z * sqrt_mu / (1 + ka));
+		}
+		Dw *= ff;
 	}
-	return (g);
+
+	if (tk_x != 298.15 && s_ptr->dw_t)
+			Dw *= exp(s_ptr->dw_t / tk_x - s_ptr->dw_t / 298.15);
+
+	s_ptr->dw_corr = Dw;
+	return (Dw * viscos_0_25 / viscos_0);
 }
 /* ---------------------------------------------------------------------- */
 LDBLE Phreeqc::
@@ -314,19 +389,18 @@ calc_SC(void)
 
 	SC = 0;
 	//LDBLE ta1, ta2, ta3, ta4;
-	for (i = 0; i < (int)this->s_x.size(); i++)
-	{
-		// ** for optimizing, get numbers from -analyt for H+ = H+...
-		//if (!strcmp(s_x[i]->name, "H+"))
-		//{
-		//	ta1 = s_x[i]->logk[2];
-		//	ta2 = s_x[i]->logk[3];
-		//	ta3 = s_x[i]->logk[4];
-		//	ta4 = s_x[i]->logk[5];
-		//	break;
-		//}
-		//
-	}
+	//for (i = 0; i < (int)this->s_x.size(); i++)
+	//{
+	//	// ** for optimizing, get numbers from -analyt for H+ = H+...
+	//	if (!strcmp(s_x[i]->name, "H+"))
+	//	{
+	//		ta1 = s_x[i]->logk[2] * 1e15;
+	//		ta2 = s_x[i]->logk[3] * 1e15;
+	//		ta3 = s_x[i]->logk[4] * 1e15;
+	//		ta4 = s_x[i]->logk[5] * 1e15;
+	//		break;
+	//	}
+	//}
 	for (i = 0; i < (int)this->s_x.size(); i++)
 	{
 		if (s_x[i]->type != AQ && s_x[i]->type != HPLUS)
@@ -338,43 +412,51 @@ calc_SC(void)
 			else
 				continue;
 		}
+		if (s_x[i]->lm < min_dif_LM)
+			continue;
 		if ((l_z = fabs(s_x[i]->z)) == 0)
-			l_z = 1; // only a 1st approximation for correct_Dw in electrical field
-		if (s_x[i]->dw_t)
-			Dw *= exp(s_x[i]->dw_t / tk_x - s_x[i]->dw_t / 298.15); // the viscosity multiplier is done in SC
-		if (s_x[i]->dw_a2)
-			ka = DH_B * s_x[i]->dw_a2 * sqrt_mu / (1 + pow(mu_x, 0.75));
+		{
+			//l_z = 1; // only a 1st approximation for correct_Dw in electrical field
+		}
 		else
 		{
-			ka = DH_B * 4.73 * sqrt_mu / (1 + pow(mu_x , 0.75));
-			//ka = DH_B * ta1 * sqrt_mu / (1 + pow(mu_x, ta2));
-			//ka = DH_B * ta1 * sqrt_mu / (1 + mu_x / ta2);
-		}
-		if (s_x[i]->dw_a)
-		{
-			ff = exp(-s_x[i]->dw_a * DH_A * l_z * sqrt_mu / (1 + ka));
-			if (print_viscosity)
+			if (s_x[i]->dw_a2)
+				ka = DH_B * s_x[i]->dw_a2 * sqrt_mu / (1 + pow(mu_x, 0.75));
+			else
 			{
-				ff *= pow((viscos_0 / viscos), s_x[i]->dw_a_visc);
+				ka = DH_B * 4.73 * sqrt_mu / (1 + pow(mu_x, 0.75));
+				//ka = DH_B * ta1 * sqrt_mu / (1 + pow(mu_x, ta2));
+				//ka = DH_B * ta1 * sqrt_mu / (1 + mu_x / ta2);
 			}
+			if (s_x[i]->dw_a)
+			{
+				ff = exp(-s_x[i]->dw_a * DH_A * l_z * sqrt_mu / (1 + ka));
+				//if (print_viscosity && s_x[i]->dw_a_visc)
+				//	ff *= pow((viscos_0 / viscos), s_x[i]->dw_a_visc);
+			}
+			else
+			{
+				ff = exp(-1.6 * DH_A * l_z * sqrt_mu / (1 + ka));
+				//ff = exp(-ta3 * DH_A * l_z * sqrt_mu / (1 + ka));
+			}
+			Dw *= ff;
 		}
-		else
+		if (tk_x != 298.15)
 		{
-			ff = exp(-1.6 * DH_A * l_z * sqrt_mu / (1 + ka));
-			//ff = exp(-ta3 * DH_A * l_z * sqrt_mu / (1 + ka));
+			if (s_x[i]->dw_t)
+				Dw *= exp(s_x[i]->dw_t / tk_x - s_x[i]->dw_t / 298.15);
+			//else
+			//{
+			//	Dw *= exp(ta1 / tk_x - ta1 / 298.15);
+			//}
 		}
-		Dw *= ff;
 		s_x[i]->dw_corr = Dw;
 
-		if (s_x[i]->z == 0)
-			continue;
 		s_x[i]->dw_t_SC = s_x[i]->moles / mass_water_aq_x * l_z * l_z * Dw;
 		SC += s_x[i]->dw_t_SC;
 	}
 	SC *= 1e7 * F_C_MOL * F_C_MOL / (R_KJ_DEG_MOL * 298150.0);
-	/* correct for temperature dependency...
-	SC_T = SC_298 * (Dw_T / T) * (298 / Dw_298) and
-	Dw_T = Dw_298 * (T / 298) * (viscos_298 / viscos_T) give:
+	/* correct for viscosity dependency...
 	SC_T = SC_298 * (viscos_298 / viscos_T)
 	*/
 	SC *= viscos_0_25 / viscos_0;
@@ -1520,7 +1602,8 @@ get_calculate_value(const char *name)
 #ifdef NPP
 	if (isnan(rate_moles))
 #else
-	if (rate_moles == NAN)
+	//if (rate_moles == NAN)
+	if(std::isnan(rate_moles))
 #endif
 	{
 		error_string = sformatf( "Calculated value not SAVEed for %s.",
@@ -1721,22 +1804,22 @@ pressure(void)
 
 /* ---------------------------------------------------------------------- */
 LDBLE Phreeqc::
-pr_phi(const char* phase_name)
+pr_phi(const char *phase_name)
 /* ---------------------------------------------------------------------- */
 {
 	cxxGasPhase* gas_phase_ptr = use.Get_gas_phase_ptr();
 	if (gas_phase_ptr != NULL)
 	{
-		int l;
+	int l;
 		class phase* phase_ptr = phase_bsearch(phase_name, &l, FALSE);
-		if (phase_ptr == NULL)
-		{
-			error_string = sformatf("Gas %s, not found.", phase_name);
-			warning_msg(error_string);
-			return (1e-99);
-		}
+	if (phase_ptr == NULL)
+	{
+		error_string = sformatf( "Gas %s, not found.", phase_name);
+		warning_msg(error_string);
+		return (1e-99);
+	}
 		for (size_t i = 0; i < gas_phase_ptr->Get_gas_comps().size(); i++)
-		{
+	{
 			const cxxGasComp* gas_comp_ptr = &(gas_phase_ptr->Get_gas_comps()[i]);
 			int j;
 			class phase* phase_ptr_gas = phase_bsearch(gas_comp_ptr->Get_phase_name().c_str(), &j, FALSE);
@@ -1744,8 +1827,8 @@ pr_phi(const char* phase_name)
 			{
 				if (gas_phase_ptr->Get_pr_in())
 				{
-					return phase_ptr->pr_phi;
-				}
+		return phase_ptr->pr_phi;
+	}
 				else
 				{
 					return gas_comp_ptr->Get_phi();
@@ -1753,7 +1836,7 @@ pr_phi(const char* phase_name)
 			}
 		}
 	}
-	return(1.0);
+	return (1.0);
 }
 /* ---------------------------------------------------------------------- */
 LDBLE Phreeqc::
diff --git a/cl1.cpp b/cl1.cpp
index b0dd1be4..4a3a8bbc 100644
--- a/cl1.cpp
+++ b/cl1.cpp
@@ -1,6 +1,7 @@
 #include <stdio.h>
 #include <string.h>
-#include <math.h>
+//#include <math.h>
+#include <cmath>
 #include <stdlib.h>
 #include "Phreeqc.h"
 #include "phqalloc.h"
diff --git a/class_main.cpp b/class_main.cpp
index fe3d0e77..03fb3e40 100644
--- a/class_main.cpp
+++ b/class_main.cpp
@@ -323,7 +323,7 @@ write_banner(void)
 
 	/* date */
 #ifdef NPP
-	len = snprintf(buffer, sizeof(buffer), "%s", "July 5, 2021");
+	len = snprintf(buffer, sizeof(buffer), "%s", "March 20, 2023");
 #else
 	len = snprintf(buffer, sizeof(buffer), "%s", "@VER_DATE@");
 #endif
@@ -507,7 +507,7 @@ process_file_names(int argc, char *argv[], std::istream **db_cookie,
 		output_msg(sformatf("   Input file: %s\n", in_file.c_str()));
 		output_msg(sformatf("  Output file: %s\n", out_file.c_str()));
 #ifdef NPP
-		output_msg(sformatf("Using PHREEQC: version 3.7.1, compiled July 5, 2021\n"));
+		output_msg(sformatf("Using PHREEQC: version 3.7.3, compiled March 20, 2023\n"));
 #endif
 		output_msg(sformatf("Database file: %s\n\n", token.c_str()));
 #ifdef NPP
diff --git a/common/Utils.cxx b/common/Utils.cxx
index ad96a147..8495cd36 100644
--- a/common/Utils.cxx
+++ b/common/Utils.cxx
@@ -10,7 +10,8 @@
 #include "Utils.h"
 #include "Parser.h"
 #include "float.h"
-#include "math.h"
+//#include <math.h>
+#include <cmath>
 
 #if defined(PHREEQCI_GUI)
 #ifdef _DEBUG
diff --git a/gases.cpp b/gases.cpp
index b373068a..72d8fe12 100644
--- a/gases.cpp
+++ b/gases.cpp
@@ -624,6 +624,7 @@ int Phreeqc::
 calc_fixed_volume_gas_pressures(void)
 /* ---------------------------------------------------------------------- */
 {
+	//int n_g = 0;
 	LDBLE lp;
 	class rxn_token *rxn_ptr;
 	class phase *phase_ptr;
@@ -644,6 +645,7 @@ calc_fixed_volume_gas_pressures(void)
 		{
 			if (!PR && phase_ptr->t_c > 0 && phase_ptr->p_c > 0)
 				PR = true;
+			//n_g++;
 		}
 		gas_phase_ptr->Set_total_moles(gas_phase_ptr->Get_total_moles() + gas_unknowns[i]->moles);
 	}
diff --git a/global_structures.h b/global_structures.h
index 9d07f324..053dbfb4 100644
--- a/global_structures.h
+++ b/global_structures.h
@@ -5,8 +5,8 @@
 /* ----------------------------------------------------------------------
  *   #define DEFINITIONS
  * ---------------------------------------------------------------------- */
-#ifndef NAN
-#   define NAN -99999999
+#if !defined(NAN)
+#define NAN nan("1")
 #endif
 #define MISSING -9999.999            
 #include "NA.h"   /* NA = not available */
diff --git a/integrate.cpp b/integrate.cpp
index 1cfab335..03e1c304 100644
--- a/integrate.cpp
+++ b/integrate.cpp
@@ -25,9 +25,9 @@ calc_all_g(void)
 
 	if (use.Get_surface_ptr() == NULL)
 		return (OK);
-/*
- *   calculate g for each surface
- */
+	/*
+	 *   calculate g for each surface
+	 */
 	epsilon = convergence_tolerance;
 	if (convergence_tolerance >= 1e-8)
 	{
@@ -45,7 +45,7 @@ calc_all_g(void)
 		if (x[j]->type != SURFACE_CB)
 			continue;
 		if (debug_diffuse_layer == TRUE)
-			output_msg(sformatf( "Calc_all_g, X[%d]\n", j));
+			output_msg(sformatf("Calc_all_g, X[%d]\n", j));
 		cxxSurfaceCharge *charge_ptr = use.Get_surface_ptr()->Find_charge(x[j]->surface_charge);
 		std::map<LDBLE, cxxSurfDL> temp_g_map;
 		cxxSurfDL temp_g;
@@ -56,11 +56,11 @@ calc_all_g(void)
 		/* 1000 J/kJ and 1000 L/m**3 */
 		//alpha_global =	sqrt(EPSILON * EPSILON_ZERO * (R_KJ_DEG_MOL * 1000.0) * 1000.0 *
 		//		 tk_x * 0.5);
-		alpha_global =	sqrt(eps_r * EPSILON_ZERO * (R_KJ_DEG_MOL * 1000.0) * 1000.0 *
-				 tk_x * 0.5);
-/*
- *   calculate g for given surface for each species
- */
+		alpha_global = sqrt(eps_r * EPSILON_ZERO * (R_KJ_DEG_MOL * 1000.0) * 1000.0 *
+			tk_x * 0.5);
+		/*
+		 *   calculate g for given surface for each species
+		 */
 		for (int i = 0; i < (int)this->s_x.size(); i++)
 		{
 			if (s_x[i]->type > HPLUS)
@@ -70,10 +70,10 @@ calc_all_g(void)
 			z_global = s_x[i]->z;
 			if (charge_ptr->Get_grams() > 0.0)
 			{
-				
+
 				if ((use.Get_surface_ptr()->Get_only_counter_ions() == false) ||
 					(((x[j]->master[0]->s->la > 0) && (z_global < 0))
-					 || ((x[j]->master[0]->s->la < 0) && (z_global > 0))))
+						|| ((x[j]->master[0]->s->la < 0) && (z_global > 0))))
 				{
 					if (xd_global > 0.1)
 					{
@@ -180,11 +180,11 @@ calc_all_g(void)
 				if (debug_diffuse_layer == TRUE)
 				{
 					output_msg(sformatf(
-							   "\t%12f\t%12.4e\t%12.4e\t%12.4e\n",
-							   (double) z_global,
-							   (double) charge_ptr->Get_g_map()[z_global].Get_g(),
-							   (double) new_g,
-							   (double) (new_g - charge_ptr->Get_g_map()[z_global].Get_g())));
+						"\t%12f\t%12.4e\t%12.4e\t%12.4e\n",
+						(double)z_global,
+						(double)charge_ptr->Get_g_map()[z_global].Get_g(),
+						(double)new_g,
+						(double)(new_g - charge_ptr->Get_g_map()[z_global].Get_g())));
 				}
 			}
 			charge_ptr->Get_g_map()[z_global].Set_g(new_g);
@@ -201,7 +201,7 @@ calc_all_g(void)
 						g_function(xd_global) / F_C_MOL;
 					dg *=
 						-2. / (exp(x[j]->master[0]->s->la * LOG_10) *
-							   exp(x[j]->master[0]->s->la * LOG_10));
+							exp(x[j]->master[0]->s->la * LOG_10));
 					if ((xd_global - 1) < 0.0)
 					{
 						dg *= -1.0;
@@ -225,16 +225,16 @@ calc_all_g(void)
 		if (debug_diffuse_layer == TRUE)
 		{
 			output_msg(sformatf("\nSurface component %d: charge,\tg,\tdg/dlny,\txd\n",
-					  (int) charge_ptr->Get_g_map().size()));
+				(int)charge_ptr->Get_g_map().size()));
 			std::map<LDBLE, cxxSurfDL>::iterator it;
 			for (it = charge_ptr->Get_g_map().begin(); it != charge_ptr->Get_g_map().end(); it++)
 			{
 				output_msg(sformatf(
-						   "\t%12f\t%12.4e\t%12.4e\t%12.4e\n",
-						   (double) it->first,
-						   (double) it->second.Get_g(),
-						   (double) it->second.Get_dg(),
-						   (double) xd_global));
+					"\t%12f\t%12.4e\t%12.4e\t%12.4e\n",
+					(double)it->first,
+					(double)it->second.Get_g(),
+					(double)it->second.Get_dg(),
+					(double)xd_global));
 			}
 		}
 	}
@@ -253,10 +253,10 @@ g_function(LDBLE x_value)
 		return (0.0);
 	sum = 0.0;
 	ln_x_value = log(x_value);
-	
+
 	cxxSurfaceCharge *charge_ptr = &(use.Get_surface_ptr()->Get_surface_charges()[0]);
 	std::map<LDBLE, cxxSurfDL>::iterator it = charge_ptr->Get_g_map().begin();
-	for ( ; it != charge_ptr->Get_g_map().end(); it++)
+	for (; it != charge_ptr->Get_g_map().end(); it++)
 	{
 		it->second.Set_psi_to_z(exp(ln_x_value * it->first) - 1.0);
 	}
@@ -272,31 +272,31 @@ g_function(LDBLE x_value)
 		sum = 0.0;
 		sum1 = 0.0;
 		output_msg(sformatf(
-				   "Species\tmoles\tX**z-1\tsum\tsum charge\n"));
+			"Species\tmoles\tX**z-1\tsum\tsum charge\n"));
 		for (i = 0; i < (int)this->s_x.size(); i++)
 		{
 			if (s_x[i]->type < H2O && s_x[i]->z != 0.0)
 			{
 				sum += s_x[i]->moles * (pow(x_value, s_x[i]->z) - 1.0);
 				sum1 += s_x[i]->moles * s_x[i]->z;
-				output_msg(sformatf( "%s\t%e\t%e\t%e\t%e\n",
-						   s_x[i]->name, (double) s_x[i]->moles,
-						   (double) (pow((LDBLE) x_value, (LDBLE) s_x[i]->z) -
-									 1.0), (double) sum, (double) sum1));
+				output_msg(sformatf("%s\t%e\t%e\t%e\t%e\n",
+					s_x[i]->name, (double)s_x[i]->moles,
+					(double)(pow((LDBLE)x_value, (LDBLE)s_x[i]->z) -
+						1.0), (double)sum, (double)sum1));
 			}
 		}
-		error_string = sformatf( "Negative sum in g_function, %e\t%e.",
-				(double) sum, (double) x_value);
+		error_string = sformatf("Negative sum in g_function, %e\t%e.",
+			(double)sum, (double)x_value);
 		error_msg(error_string, CONTINUE);
 		error_string = sformatf(
-				"Solutions must be charge balanced, charge imbalance is %e\n",
-				(double) sum1);
+			"Solutions must be charge balanced, charge imbalance is %e\n",
+			(double)sum1);
 		error_msg(error_string, STOP);
 	}
 
 	return_value =
 		(exp(ln_x_value * z_global) -
-		 1) / sqrt((x_value * x_value * mass_water_aq_x * sum));
+			1) / sqrt((x_value * x_value * mass_water_aq_x * sum));
 	return (return_value);
 }
 /* ---------------------------------------------------------------------- */
@@ -309,9 +309,9 @@ polint(LDBLE * xa, LDBLE * ya, int n, LDBLE xv, LDBLE * yv, LDBLE * dy)
 
 	ns = 1;
 	dif = fabs(xv - xa[1]);
-/*
- *   Malloc work space
- */
+	/*
+	 *   Malloc work space
+	 */
 	std::vector<double> c, d;
 	c.resize((size_t)n + 1);
 	d.resize((size_t)n + 1);
@@ -354,7 +354,7 @@ polint(LDBLE * xa, LDBLE * ya, int n, LDBLE xv, LDBLE * yv, LDBLE * dy)
 		}
 		*yv += *dy;
 
-/*		*yv += (*dy = (2 * ns < (n-m) ? c[ns+1] : d[ns--])); */
+		/*		*yv += (*dy = (2 * ns < (n-m) ? c[ns+1] : d[ns--])); */
 	}
 	return;
 }
@@ -376,7 +376,7 @@ midpnt(LDBLE x1, LDBLE x2, int n)
 	{
 		for (it = 1, j = 1; j < n - 1; j++)
 			it *= 3;
-		tnm = (LDBLE) it;
+		tnm = (LDBLE)it;
 		del = (x2 - x1) / (3 * tnm);
 		ddel = del + del;
 		xv = x1 + 0.5 * del;
@@ -420,7 +420,7 @@ qromb_midpnt(cxxSurfaceCharge *charge_ptr, LDBLE x1, LDBLE x2)
 			if (debug_diffuse_layer == TRUE)
 			{
 				output_msg(sformatf(
-						   "Iterations in qromb_midpnt: %d\n", j));
+					"Iterations in qromb_midpnt: %d\n", j));
 			}
 			return (sv[j]);
 		}
@@ -436,7 +436,7 @@ qromb_midpnt(cxxSurfaceCharge *charge_ptr, LDBLE x1, LDBLE x2)
 				if (debug_diffuse_layer == TRUE)
 				{
 					output_msg(sformatf(
-							   "Iterations in qromb_midpnt: %d\n", j));
+						"Iterations in qromb_midpnt: %d\n", j));
 				}
 				return (ss);
 			}
@@ -444,7 +444,7 @@ qromb_midpnt(cxxSurfaceCharge *charge_ptr, LDBLE x1, LDBLE x2)
 
 	}
 	error_string = sformatf(
-			"\nToo many iterations integrating diffuse layer.\n");
+		"\nToo many iterations integrating diffuse layer.\n");
 	error_msg(error_string, STOP);
 	return (-999.9);
 }
@@ -455,9 +455,9 @@ calc_init_g(void)
 {
 	if (use.Get_surface_ptr() == NULL)
 		return (OK);
-/*
- *   calculate g for each surface
- */
+	/*
+	 *   calculate g for each surface
+	 */
 	for (int j = 0; j < count_unknowns; j++)
 	{
 		if (x[j]->type != SURFACE_CB)
@@ -468,7 +468,7 @@ calc_init_g(void)
 		/*  second 1000 is liters/m**3 */
 		//alpha_global =	sqrt(EPSILON * EPSILON_ZERO * (R_KJ_DEG_MOL * 1000.0) *
 		//	1000.0 * tk_x * 0.5);
-		alpha_global =	sqrt(eps_r * EPSILON_ZERO * (R_KJ_DEG_MOL * 1000.0) *
+		alpha_global = sqrt(eps_r * EPSILON_ZERO * (R_KJ_DEG_MOL * 1000.0) *
 			1000.0 * tk_x * 0.5);
 
 		if (charge_ptr->Get_g_map().size() == 0)
@@ -476,9 +476,9 @@ calc_init_g(void)
 			cxxSurfDL temp_g;
 			charge_ptr->Get_g_map()[0.0] = temp_g;
 		}
-/*
- *   calculate g for given surface for each species
- */
+		/*
+		 *   calculate g for given surface for each species
+		 */
 		for (int i = 0; i < (int)this->s_x.size(); i++)
 		{
 			if (s_x[i]->type > HPLUS)
@@ -511,7 +511,7 @@ calc_init_g(void)
 
 			{
 				int is = s_x[i]->number;
-				assert (is < (int) s_diff_layer.size());
+				assert(is < (int)s_diff_layer.size());
 				// species found in diff_layer
 				s_diff_layer[is][charge_ptr->Get_name()].Set_g_moles(0);
 				s_diff_layer[is][charge_ptr->Get_name()].Set_dg_g_moles(0);
@@ -520,15 +520,15 @@ calc_init_g(void)
 		if (debug_diffuse_layer == TRUE)
 		{
 			output_msg(sformatf(
-					   "\nSurface component %d: charge,\tg,\tdg\n",
-					   (int) charge_ptr->Get_g_map().size()));
+				"\nSurface component %d: charge,\tg,\tdg\n",
+				(int)charge_ptr->Get_g_map().size()));
 			std::map<LDBLE, cxxSurfDL>::iterator it;
 			for (it = charge_ptr->Get_g_map().begin(); it != charge_ptr->Get_g_map().end(); it++)
 			{
-				output_msg(sformatf( "\t%12f\t%12.4e\t%12.4e\n",
-						   (double) it->first,
-						   (double) it->second.Get_g(),
-						   (double) it->second.Get_dg()));
+				output_msg(sformatf("\t%12f\t%12.4e\t%12.4e\n",
+					(double)it->first,
+					(double)it->second.Get_g(),
+					(double)it->second.Get_dg()));
 			}
 		}
 	}
@@ -539,21 +539,21 @@ int Phreeqc::
 initial_surface_water(void)
 /* ---------------------------------------------------------------------- */
 {
-/*
- *   In initial surface calculation, need to calculate
- *   mass of water in diffuse layer.
- *   diffuse layer water + aqueous solution water = bulk water.
- *   Ionic strength is fixed, so diffuse-layer water will not change
- */
+	/*
+	 *   In initial surface calculation, need to calculate
+	 *   mass of water in diffuse layer.
+	 *   diffuse layer water + aqueous solution water = bulk water.
+	 *   Ionic strength is fixed, so diffuse-layer water will not change
+	 */
 	LDBLE debye_length, b, r, rd, ddl_limit, rd_limit, fraction, sum_surfs, l_s;
 	LDBLE damp_aq;
-/*
- *   Debye  length = 1/k = sqrt[eta*eta_zero*R*T/(2*F**2*mu_x*1000)], Dzombak and Morel, p 36
- *
- *   1000 converts kJ to J; 1000 converts Liters to meter**3; debye_length is in meters.
- */
-	//debye_length = (EPSILON * EPSILON_ZERO * R_KJ_DEG_MOL * 1000.0 * tk_x)
-	//	/ (2. * F_C_MOL * F_C_MOL * mu_x * 1000.);
+	/*
+	 *   Debye  length = 1/k = sqrt[eta*eta_zero*R*T/(2*F**2*mu_x*1000)], Dzombak and Morel, p 36
+	 *
+	 *   1000 converts kJ to J; 1000 converts Liters to meter**3; debye_length is in meters.
+	 */
+	 //debye_length = (EPSILON * EPSILON_ZERO * R_KJ_DEG_MOL * 1000.0 * tk_x)
+	 //	/ (2. * F_C_MOL * F_C_MOL * mu_x * 1000.);
 	debye_length = (eps_r * EPSILON_ZERO * R_KJ_DEG_MOL * 1000.0 * tk_x)
 		/ (2. * F_C_MOL * F_C_MOL * mu_x * 1000.);
 	debye_length = sqrt(debye_length);
@@ -561,10 +561,10 @@ initial_surface_water(void)
 	/*  ddl is at most the fraction ddl_limit of bulk water */
 	ddl_limit = use.Get_surface_ptr()->Get_DDL_limit();
 
-/*
- *   Loop through all surface components, calculate each H2O surface (diffuse layer),
- *   H2O aq, and H2O bulk (diffuse layers plus aqueous).
- */
+	/*
+	 *   Loop through all surface components, calculate each H2O surface (diffuse layer),
+	 *   H2O aq, and H2O bulk (diffuse layers plus aqueous).
+	 */
 
 	if (use.Get_surface_ptr()->Get_debye_lengths() > 0)
 	{
@@ -606,14 +606,14 @@ initial_surface_water(void)
 				mass_water_surfaces_x =
 					use.Get_solution_ptr()->Get_mass_water() * ddl_limit / (1 - ddl_limit);
 				r = 0.002 * (mass_water_surfaces_x +
-							 use.Get_solution_ptr()->Get_mass_water()) / sum_surfs;
+					use.Get_solution_ptr()->Get_mass_water()) / sum_surfs;
 				rd_limit = (1 - sqrt(1 - ddl_limit)) * r;
 				rd = rd_limit;
 				use.Get_surface_ptr()->Set_thickness(rd);
 			}
 			else
 				mass_water_surfaces_x =
-					(r * r / pow(r - rd, 2) - 1) * use.Get_solution_ptr()->Get_mass_water();
+				(r * r / pow(r - rd, 2) - 1) * use.Get_solution_ptr()->Get_mass_water();
 			for (int i = 0; i < count_unknowns; i++)
 			{
 				if (x[i]->type != SURFACE_CB)
@@ -692,14 +692,14 @@ sum_diffuse_layer(cxxSurfaceCharge *charge_ptr)
 
 	if (use.Get_surface_ptr() == NULL)
 		return (OK);
-/*
- *   Find position of component in list of components
- */
+	/*
+	 *   Find position of component in list of components
+	 */
 
-/*
- *   Loop through all surface components, calculate each H2O surface (diffuse layer),
- *   H2O aq, and H2O bulk (diffuse layers plus aqueous).
- */
+	 /*
+	  *   Loop through all surface components, calculate each H2O surface (diffuse layer),
+	  *   H2O aq, and H2O bulk (diffuse layers plus aqueous).
+	  */
 	count_elts = 0;
 	paren_count = 0;
 	mass_water_surface = charge_ptr->Get_mass_water();
@@ -717,9 +717,9 @@ sum_diffuse_layer(cxxSurfaceCharge *charge_ptr)
 		}
 		moles_excess = mass_water_aq_x * molality * g;
 		moles_surface = mass_water_surface * molality + moles_excess;
-/*
- *   Accumulate elements in diffuse layer
- */
+		/*
+		 *   Accumulate elements in diffuse layer
+		 */
 		add_elt_list(s_x[j]->next_elt, moles_surface);
 	}
 	add_elt_list(s_h2o->next_elt, mass_water_surface / gfw_water);
@@ -731,22 +731,33 @@ int Phreeqc::
 calc_all_donnan(void)
 /* ---------------------------------------------------------------------- */
 {
-	bool converge; 
+	bool converge;
 	int cd_m;
-	LDBLE new_g, f_psi, surf_chrg_eq, psi_avg, f_sinh, A_surf, ratio_aq, ratio_aq_tot;
+	LDBLE new_g, f_psi, surf_chrg_eq, psi_avg, f_sinh, A_surf, ratio_aq, ratio_aq_tot, co_ion;
 	LDBLE new_g2, f_psi2, surf_chrg_eq2, psi_avg2, dif, var1;
 
 	if (use.Get_surface_ptr() == NULL)
 		return (OK);
-	//f_sinh = sqrt(8000.0 * EPSILON * EPSILON_ZERO * (R_KJ_DEG_MOL * 1000.0) *
-	//		 tk_x * mu_x);
 	f_sinh = sqrt(8000.0 * eps_r * EPSILON_ZERO * (R_KJ_DEG_MOL * 1000.0) *
-			 tk_x * mu_x);
-/*
- *   calculate g for each surface...
- */
-	if (!calculating_deriv || use.Get_surface_ptr()->Get_debye_lengths()) // DL_pitz
+		tk_x * mu_x);
+	bool only_count = use.Get_surface_ptr()->Get_only_counter_ions();
+	bool correct_GC = use.Get_surface_ptr()->Get_correct_GC();
+	/*   calculate g for each surface...
+	 */
+	if (!calculating_deriv || use.Get_surface_ptr()->Get_debye_lengths() ||
+		correct_GC) // DL_pitz && correct_GC
 		initial_surface_water();
+	LDBLE nDbl = 1;
+	if (correct_GC)
+	{
+		if ((nDbl = use.Get_surface_ptr()->Get_debye_lengths()) == 0)
+		{
+			LDBLE debye_length = f_sinh / (F_C_MOL * mu_x * 4e3);
+			nDbl = use.Get_surface_ptr()->Get_thickness() / debye_length;
+			//use.Get_surface_ptr()->Set_debye_lengths(nDbl);
+		}
+	}
+
 	converge = TRUE;
 	for (int j = 0; j < count_unknowns; j++)
 	{
@@ -755,10 +766,10 @@ calc_all_donnan(void)
 		cxxSurfaceCharge *charge_ptr = use.Get_surface_ptr()->Find_charge(x[j]->surface_charge);
 
 		if (debug_diffuse_layer == TRUE)
-			output_msg(sformatf( "Calc_all_g, X[%d]\n", j));
-/*
- *  sum eq of each charge number in solution...
- */
+			output_msg(sformatf("Calc_all_g, X[%d]\n", j));
+		/*
+		 *  sum eq of each charge number in solution...
+		 */
 		std::map<LDBLE, LDBLE>::iterator it;
 		for (it = charge_group_map.begin(); it != charge_group_map.end(); it++)
 		{
@@ -778,15 +789,18 @@ calc_all_donnan(void)
 			f_psi = x[(size_t)j + 2]->master[0]->s->la * LOG_10;	/* -FPsi/RT */
 			f_psi = f_psi / 2;
 			cd_m = 1;
-		} else
+		}
+		else
 		{
 			f_psi = x[j]->master[0]->s->la * LOG_10;
 			cd_m = -1;
 		}
 		surf_chrg_eq = A_surf * f_sinh * sinh(f_psi) / F_C_MOL;
-		if (fabs(surf_chrg_eq) > 5e3)
+		LDBLE lim_seq = 5e3;
+		if (correct_GC) lim_seq = 5e1;
+		if (fabs(surf_chrg_eq) > lim_seq)
 		{
-			surf_chrg_eq = (surf_chrg_eq < 0 ? -5e3 : 5e3);
+			surf_chrg_eq = (surf_chrg_eq < 0 ? -lim_seq : lim_seq);
 			var1 = surf_chrg_eq / (A_surf * f_sinh / F_C_MOL);
 			var1 = (var1 + sqrt(var1 * var1 + 1));
 			f_psi = (var1 > 1e-8 ? log(var1) : -18.4);
@@ -799,8 +813,11 @@ calc_all_donnan(void)
 		surf_chrg_eq2 = A_surf * f_sinh * sinh(f_psi2) / F_C_MOL;
 
 		/* find psi_avg that matches surface charge... */
-		psi_avg = calc_psi_avg(charge_ptr, surf_chrg_eq);
-		psi_avg2 = calc_psi_avg(charge_ptr, surf_chrg_eq2);
+		std::vector<LDBLE> zcorr(charge_group_map.size());
+		std::vector<LDBLE> zcorr2(charge_group_map.size());
+		//LDBLE fD = 0;
+		psi_avg = calc_psi_avg(charge_ptr, surf_chrg_eq, nDbl, zcorr);
+		psi_avg2 = calc_psi_avg(charge_ptr, surf_chrg_eq2, nDbl, zcorr2);
 
 		/*output_msg(sformatf( "psi's  %e %e %e\n", f_psi, psi_avg, surf_chrg_eq)); */
 
@@ -808,9 +825,15 @@ calc_all_donnan(void)
 		ratio_aq = charge_ptr->Get_mass_water() / mass_water_aq_x;
 		ratio_aq_tot = charge_ptr->Get_mass_water() / mass_water_bulk_x;
 
+		int z_iter = 0;
 		for (it = charge_group_map.begin(); it != charge_group_map.end(); it++)
 		{
-			LDBLE z = it->first;
+			LDBLE z = it->first, z1 = z;
+			co_ion = surf_chrg_eq * z;
+			if (correct_GC)
+				z1 = zcorr[z_iter];
+			//z1 *= cgc[0] * pow(z_factor, abs(z));
+
 			if (!ratio_aq)
 			{
 				charge_ptr->Get_g_map()[z].Set_g(0);
@@ -819,17 +842,13 @@ calc_all_donnan(void)
 				converge = true;
 				continue;
 			}
-			new_g = ratio_aq * (exp(cd_m * z * psi_avg) - 1);
-			if (use.Get_surface_ptr()->Get_only_counter_ions() && surf_chrg_eq * z > 0)
-				//((surf_chrg_eq < 0 && z < 0)
-				// || (surf_chrg_eq > 0 && z > 0)))
+			new_g = ratio_aq * (exp(cd_m * z1 * psi_avg) - 1);
+			if (only_count && co_ion > 0)
 				new_g = -ratio_aq;
 			if (new_g <= -ratio_aq)
 				new_g = -ratio_aq + G_TOL * 1e-3;
-			new_g2 = ratio_aq * (exp(cd_m * z * psi_avg2) - 1);
-			if (use.Get_surface_ptr()->Get_only_counter_ions() && surf_chrg_eq * z > 0)
-				//((surf_chrg_eq < 0 && z < 0)
-				// || (surf_chrg_eq > 0 && z > 0)))
+			new_g2 = ratio_aq * (exp(cd_m * z1 * psi_avg2) - 1);
+			if (only_count && co_ion > 0)
 				new_g2 = -ratio_aq;
 			if (new_g2 <= -ratio_aq)
 				new_g2 = -ratio_aq + G_TOL * 1e-3;
@@ -859,9 +878,9 @@ calc_all_donnan(void)
 			/* save Boltzmann factor * water fraction for MCD calc's in transport */
 			if (converge)
 			{
-				if (use.Get_surface_ptr()->Get_only_counter_ions())
+				if (only_count)
 				{
-					if (surf_chrg_eq * z > 0) // co-ions are not in the DL
+					if (co_ion > 0) // co-ions are not in the DL
 						charge_ptr->Get_z_gMCD_map()[z] = 0;
 					else // assume that counter-ions have the free water conc for diffusion
 						charge_ptr->Get_z_gMCD_map()[z] = ratio_aq_tot;
@@ -869,23 +888,27 @@ calc_all_donnan(void)
 				else
 					charge_ptr->Get_z_gMCD_map()[z] = (new_g / ratio_aq + 1) * ratio_aq_tot;
 			}
+			z_iter++;
 		}
 		if (debug_diffuse_layer == TRUE)
 		{
-			std::string name =  x[j]->master[0]->elt->name;
+			std::string name = x[j]->master[0]->elt->name;
 			Utilities::replace("_psi", "", name);
 			output_msg(sformatf(
-					   "\nDonnan all on %s (%d): charge, \tg, \tdg, Psi_surface = %8f V. \n",
-					   name.c_str(), (int) charge_ptr->Get_g_map().size(),
-					   x[j]->master[0]->s->la * 2 * LOG_10 * R_KJ_DEG_MOL *
-					   tk_x / F_KJ_V_EQ));
+				"\nDonnan all on %s (%d): charge, \tg, \tdg, \tzcorr, \tPsi_surface = %8f V, \tDebye lengths = %8f. \n",
+				name.c_str(), (int)charge_ptr->Get_g_map().size(),
+				x[j]->master[0]->s->la * 2 * LOG_10 * R_KJ_DEG_MOL * tk_x / F_KJ_V_EQ,
+				nDbl));
+			int i = 0;
 			for (std::map<LDBLE, cxxSurfDL>::iterator i_it = charge_ptr->Get_g_map().begin();
 				i_it != charge_ptr->Get_g_map().end(); i_it++)
 			{
-				output_msg(sformatf( "\t%12f\t%12.4e\t%12.4e\n",
-						   (double) i_it->first,
-						   (double) i_it->second.Get_g(),
-						   (double) i_it->second.Get_dg()));
+				output_msg(sformatf("\t%12f\t%12.4e\t%12.4e\t%12.4e\n",
+					(double)i_it->first,
+					(double)i_it->second.Get_g(),
+					(double)i_it->second.Get_dg(),
+					(double)zcorr[i]));
+				i++;
 			}
 		}
 	}
@@ -904,7 +927,7 @@ calc_init_donnan(void)
 		//sqrt(8000.0 * EPSILON * EPSILON_ZERO * (R_KJ_DEG_MOL * 1000.0) *
 		//	 tk_x * mu_x);
 		sqrt(8000.0 * eps_r * EPSILON_ZERO * (R_KJ_DEG_MOL * 1000.0) *
-			 tk_x * mu_x);
+			tk_x * mu_x);
 	if (convergence_tolerance >= 1e-8)
 	{
 		G_TOL = 1e-9;
@@ -913,9 +936,9 @@ calc_init_donnan(void)
 	{
 		G_TOL = 1e-13;
 	}
-/*
- *  sum eq of each charge number in solution...
- */
+	/*
+	 *  sum eq of each charge number in solution...
+	 */
 	charge_group_map.clear();
 	charge_group_map[0.0] = 0.0;
 
@@ -932,9 +955,10 @@ calc_init_donnan(void)
 			charge_group_map[s_x[i]->z] = s_x[i]->z * s_x[i]->moles * s_x[i]->erm_ddl;
 		}
 	}
-/*
- *   calculate g for each surface...
- */
+	std::vector<LDBLE> zcorr(charge_group_map.size());
+	/*
+	 *   calculate g for each surface...
+	 */
 	for (int j = 0; j < count_unknowns; j++)
 	{
 		if (x[j]->type != SURFACE_CB)
@@ -948,14 +972,13 @@ calc_init_donnan(void)
 		{
 			f_psi = x[(size_t)j + 2]->master[0]->s->la * LOG_10;	/* -FPsi/RT */
 			f_psi = f_psi / 2;
-		} else
+		}
+		else
 			f_psi = x[j]->master[0]->s->la * LOG_10;
 		surf_chrg_eq = A_surf * f_sinh * sinh(f_psi) / F_C_MOL;
 
 		/* find psi_avg that matches surface charge... */
-/*    psi_avg = calc_psi_avg (0);
-    appt 7/9/8... may have to change above one */
-		psi_avg = calc_psi_avg(charge_ptr, 0 * surf_chrg_eq);
+		psi_avg = calc_psi_avg(charge_ptr, 0 * surf_chrg_eq, 0, zcorr);
 
 		/* fill in g's */
 		ratio_aq = charge_ptr->Get_mass_water() / mass_water_aq_x;
@@ -975,7 +998,7 @@ calc_init_donnan(void)
 
 			if (charge_ptr->Get_g_map()[z].Get_g() != 0)
 			{
-				charge_ptr->Get_g_map()[z].Set_dg(-A_surf * f_sinh * cosh(f_psi) / 
+				charge_ptr->Get_g_map()[z].Set_dg(-A_surf * f_sinh * cosh(f_psi) /
 					(eq * F_C_MOL));
 			}
 			else
@@ -986,7 +1009,7 @@ calc_init_donnan(void)
 			for (int i = 0; i < (int)this->s_x.size(); i++)
 			{
 				int is = s_x[i]->number;
-				assert (is < (int) s_diff_layer.size());
+				assert(is < (int)s_diff_layer.size());
 
 				s_diff_layer[is][charge_ptr->Get_name()].Set_g_moles(0.0);
 				s_diff_layer[is][charge_ptr->Get_name()].Set_dg_g_moles(0.0);
@@ -997,17 +1020,17 @@ calc_init_donnan(void)
 			std::string name = x[j]->master[0]->elt->name;
 			Utilities::replace("_psi", "", name);
 			output_msg(sformatf(
-					   "\nDonnan init on %s : charge, \tg, \tdg, Psi_surface = %8f V. \n",
-					   name.c_str(),
-					   x[j]->master[0]->s->la * 2 * LOG_10 * R_KJ_DEG_MOL *
-					   tk_x / F_KJ_V_EQ));
+				"\nDonnan init on %s : charge, \tg, \tdg, \tzcorr, Psi_surface = %8f V. \n",
+				name.c_str(),
+				x[j]->master[0]->s->la * 2 * LOG_10 * R_KJ_DEG_MOL *
+				tk_x / F_KJ_V_EQ));
 			for (std::map<LDBLE, cxxSurfDL>::iterator i_it = charge_ptr->Get_g_map().begin();
 				i_it != charge_ptr->Get_g_map().end(); i_it++)
 			{
-				output_msg(sformatf( "\t%12f\t%12.4e\t%12.4e\n",
-						   (double) i_it->first,
-						   (double) i_it->second.Get_g(),
-						   (double) i_it->second.Get_dg()));
+				output_msg(sformatf("\t%12f\t%12.4e\t%12.4e\t%12.4e\n",
+					(double)i_it->first,
+					(double)i_it->second.Get_g(),
+					(double)i_it->second.Get_dg()));
 			}
 		}
 	}
@@ -1015,13 +1038,13 @@ calc_init_donnan(void)
 }
 /* ---------------------------------------------------------------------- */
 LDBLE Phreeqc::
-calc_psi_avg(cxxSurfaceCharge *charge_ptr, LDBLE surf_chrg_eq)
+calc_psi_avg(cxxSurfaceCharge *charge_ptr, LDBLE surf_chrg_eq, LDBLE nDbl, std::vector<LDBLE> &zcorr)
 /* ---------------------------------------------------------------------- */
 {
-/*
- * calculate the average (F * Psi / RT) that lets the DL charge counter the surface charge
- */
-	LDBLE fd, fd1, p, temp, ratio_aq;
+	/*
+	 * calculate the average (F * Psi / RT) that lets the DL charge counter the surface charge
+	 */
+	LDBLE fd, fd1, p, /*psi_DL, */p_psi = R_KJ_DEG_MOL * tk_x / F_KJ_V_EQ, temp, ratio_aq, z, z1, z1_c, eq, co_ion, sum_counter, sum_co;
 
 	ratio_aq = charge_ptr->Get_mass_water() / mass_water_aq_x;
 	p = 0;
@@ -1031,30 +1054,79 @@ calc_psi_avg(cxxSurfaceCharge *charge_ptr, LDBLE surf_chrg_eq)
 		p = -0.5 * log(-surf_chrg_eq * ratio_aq / mu_x + 1);
 	else if (surf_chrg_eq > 0)
 		p = 0.5 * log(surf_chrg_eq * ratio_aq / mu_x + 1);
-/*
- * Optimize p in SS{s_x[i]->moles * z_i * g(p)} = -surf_chrg_eq
- *  g(p) = exp(-p * z_i) * ratio_aq
- * Elsewhere in PHREEQC, g is the excess, after subtraction of conc's for p = 0:
- *		      g(p) = (exp(-p *z_i) - 1) * ratio_aq
- */
-	int l_iter = 0;
+	/*
+	 * Optimize p in SS{s_x[i]->moles * z_i * g(p)} = -surf_chrg_eq
+	 *  g(p) = exp(-p * z_i) * ratio_aq
+	 * Elsewhere in PHREEQC, g is the excess, after subtraction of conc's for p = 0:
+	 *		      g(p) = (exp(-p *z_i) - 1) * ratio_aq
+	 * with correct_GC true:
+	 * correct ions to better match the integrated concentrations:
+		 z == 1? z *= 0.285 cgc[6]
+		 z == 2? z *= 0.372 cgc[7]
+		 z == -1? z *= cgc[0] * (mu_x**(         cgc[1] * nDbl**cgc[2] * (abs(surf_chrg_eq / A_surf / 1e-6)**cgc[3] * I ** cgc[4])
+		 z == -2? z *= cgc[0] * (mu_x**(cgc[5] * cgc[1] * nDbl**cgc[2] * (abs(surf_chrg_eq / A_surf / 1e-6)**cgc[3] * I ** cgc[4])
+	 */
+
+	cxxSurface *surf_p = use.Get_surface_ptr();
+	bool correct_GC = surf_p->Get_correct_GC(),  local_correct_GC = correct_GC;
+	bool only_count = surf_p->Get_only_counter_ions();
+	LDBLE Gamma = fabs(surf_chrg_eq) / (charge_ptr->Get_specific_area() * charge_ptr->Get_grams()) / 1e-6,
+		cgc[10] = { 0.36, 0.1721, 0.798, 0.287, 0.1457, 1.2, 0.285, 0.372 };
+
+	if (!surf_p->Donnan_factors.empty())
+		std::copy(std::begin(surf_p->Donnan_factors), std::end(surf_p->Donnan_factors), cgc);
+
+	cgc[1] *= pow(nDbl, cgc[2]) * pow(Gamma, cgc[3]) * pow(mu_x, cgc[4]);
+
+	int l_iter = 0, z_iter;
+	sum_co = sum_counter = 0;
 	do
 	{
 		fd = surf_chrg_eq;
 		fd1 = 0.0;
+		z_iter = 0;
+		if (l_iter == 1 && local_correct_GC && fabs(sum_counter) < fabs(sum_co))
+		{
+			local_correct_GC = false;
+			l_iter = 0;
+		}
 		std::map<LDBLE, LDBLE>::iterator it;
 		for (it = charge_group_map.begin(); it != charge_group_map.end(); it++)
 		{
-			LDBLE z = it->first;
-			if (!z || (use.Get_surface_ptr()->Get_only_counter_ions() && surf_chrg_eq * z > 0))
+			z = it->first;
+			z1 = z;
+			if (l_iter == 0) zcorr[z_iter] = z;
+			co_ion = surf_chrg_eq * z;
+			if (!z || (only_count && co_ion > 0))
+			{
+				z_iter++;
 				continue;
-			LDBLE eq = it->second;
-			/*  multiply with ratio_aq for multiplier options cp and cm
-				in calc_all_donnan (not used now)...  */
-			temp = exp(-z * p) * ratio_aq;
+			}
+			if (nDbl && local_correct_GC)
+			{
+				/*psi_DL = fabs(p * p_psi);*/
+				if (co_ion < 0)
+				{//counter-ion
+					if (fabs(z) > 1) temp = cgc[7];
+					else             temp = cgc[6];
+					sum_counter += z * temp;
+				}
+				else
+				{// co-ion
+					if (fabs(z) > 1) temp = cgc[0] * pow(mu_x, cgc[1] * cgc[5]);
+					else             temp = cgc[0] * pow(mu_x, cgc[1]);
+					sum_co += z * temp;
+				}
+				zcorr[z_iter] = z * temp;
+			}
+			z1 = zcorr[z_iter];
+			eq = it->second;
+			temp = exp(-z1 * p) * ratio_aq;
 
 			fd += eq * temp;
-			fd1 -= z * eq * temp;
+			fd1 -= z1 * eq * temp;
+			if (z == 1) z1_c = z1;
+			z_iter++;
 		}
 		fd /= -fd1;
 		p += (fd > 1) ? 1 : ((fd < -1) ? -1 : fd);
@@ -1076,12 +1148,11 @@ calc_psi_avg(cxxSurfaceCharge *charge_ptr, LDBLE surf_chrg_eq)
 				(double)surf_chrg_eq, (double)charge_ptr->Get_mass_water());
 			error_msg(error_string, STOP);
 		}
-	}
-	while (fabs(fd) > 1e-12 && p != 0.0);
+	} while (fabs(fd) > 1e-12 && p != 0.0);
 	if (debug_diffuse_layer == TRUE)
 		output_msg(sformatf(
-				   "iter in calc_psi_avg = %d. g(+1) = %8f. surface charge = %12.4e.\n",
-				   l_iter, (double) (exp(-p) - 1), (double) surf_chrg_eq));
+			"iter in calc_psi_avg = %d. g(+1) = %8f, surface charge = %12.4e, psi_DL = %12.3e V.\n",
+			l_iter, (double)(exp(-p) - 1), (double)surf_chrg_eq, (double)(p * z1_c * p_psi)));
 
 	return (p);
 }
diff --git a/inverse.cpp b/inverse.cpp
index b9bbcd0d..7c0b63c9 100644
--- a/inverse.cpp
+++ b/inverse.cpp
@@ -3586,8 +3586,10 @@ check_isotopes(class inverse *inv_ptr)
 			if (j < inv_ptr->i_u[i].uncertainties.size()
 				&& !isnan(inv_ptr->i_u[i].uncertainties[j]))
 #else
+			//if (j < inv_ptr->i_u[i].uncertainties.size()
+			//	&& inv_ptr->i_u[i].uncertainties[j] != NAN)
 			if (j < inv_ptr->i_u[i].uncertainties.size()
-				&& inv_ptr->i_u[i].uncertainties[j] != NAN)
+				&& !std::isnan(inv_ptr->i_u[i].uncertainties[j]))
 #endif
 			{
 				kit->second.Set_x_ratio_uncertainty(inv_ptr->i_u[i].uncertainties[j]);
@@ -3598,8 +3600,10 @@ check_isotopes(class inverse *inv_ptr)
 			else if (inv_ptr->i_u[i].uncertainties.size() > 0
 				&& !isnan(inv_ptr->i_u[i].uncertainties[inv_ptr->i_u[i].uncertainties.size() - 1]))
 #else
+			//else if (inv_ptr->i_u[i].uncertainties.size() > 0
+			//	&& inv_ptr->i_u[i].uncertainties[(size_t)inv_ptr->i_u[i].uncertainties.size() - 1] != NAN)
 			else if (inv_ptr->i_u[i].uncertainties.size() > 0
-				&& inv_ptr->i_u[i].uncertainties[(size_t)inv_ptr->i_u[i].uncertainties.size() - 1] != NAN)
+				&& !std::isnan(inv_ptr->i_u[i].uncertainties[inv_ptr->i_u[i].uncertainties.size() - 1]))
 #endif
 			{
 				kit->second.Set_x_ratio_uncertainty(inv_ptr->i_u[i].uncertainties[inv_ptr->i_u[i].uncertainties.size() - 1]);
@@ -3609,7 +3613,8 @@ check_isotopes(class inverse *inv_ptr)
 #ifdef NPP
 			else if (!isnan(kit->second.Get_ratio_uncertainty()))
 #else
-			else if (kit->second.Get_ratio_uncertainty() != NAN)
+			//else if (kit->second.Get_ratio_uncertainty() != NAN)
+			else if (!std::isnan(kit->second.Get_ratio_uncertainty()))
 #endif
 			{
 				kit->second.Set_x_ratio_uncertainty(
@@ -3641,7 +3646,8 @@ check_isotopes(class inverse *inv_ptr)
 #ifdef NPP
 			if (isnan(kit->second.Get_x_ratio_uncertainty()))
 #else
-			if (kit->second.Get_x_ratio_uncertainty() == NAN)
+			//if (kit->second.Get_x_ratio_uncertainty() == NAN)
+			if (std::isnan(kit->second.Get_x_ratio_uncertainty()))
 #endif
 			{
 				error_string = sformatf(
diff --git a/isotopes.cpp b/isotopes.cpp
index 68570473..46e3c318 100644
--- a/isotopes.cpp
+++ b/isotopes.cpp
@@ -903,7 +903,8 @@ punch_calculate_values(void)
 #ifdef NPP
 			if (isnan(rate_moles))
 #else
-			if (rate_moles == NAN)
+			//if (rate_moles == NAN)
+			if (std::isnan(rate_moles))
 #endif
 			{
 				error_string = sformatf( "Calculated value not SAVEed for %s.",
@@ -1136,7 +1137,8 @@ calculate_values(void)
 #ifdef NPP
 				if (isnan(rate_moles))
 #else
-				if (rate_moles == NAN)
+				//if (rate_moles == NAN)
+				if (std::isnan(rate_moles))
 #endif
 				{
 					error_string = sformatf( "Calculated value not SAVEed for %s.",
@@ -1203,7 +1205,8 @@ calculate_values(void)
 #ifdef NPP
 				if (isnan(rate_moles))
 #else
-				if (rate_moles == NAN)
+				//if (rate_moles == NAN)
+				if (std::isnan(rate_moles))
 #endif
 				{
 					error_string = sformatf( "Calculated value not SAVEed for %s.",
diff --git a/kinetics.cpp b/kinetics.cpp
index f6e02338..6e59bcb1 100644
--- a/kinetics.cpp
+++ b/kinetics.cpp
@@ -118,7 +118,8 @@ calc_kinetic_reaction(cxxKinetics *kinetics_ptr, LDBLE time_step)
 #ifdef NPP
 			if (isnan(rate_moles))
 #else
-			if (rate_moles == NAN)
+			//if (rate_moles == NAN)
+			if (std::isnan(rate_moles))
 #endif
 			{
 				error_string = sformatf( "Moles of reaction not SAVEed for %s.",
diff --git a/mainsubs.cpp b/mainsubs.cpp
index 5cc76a3f..baa20e71 100644
--- a/mainsubs.cpp
+++ b/mainsubs.cpp
@@ -540,6 +540,8 @@ initial_exchangers(int print)
 			viscosity();
 			species_list_sort();
 			print_exchange();
+			if (pr.user_print)
+				print_user_print();
 			xexchange_save(n_user);
 			punch_all();
 			/* free_model_allocs(); */
@@ -671,7 +673,9 @@ initial_gas_phases(int print)
 			}
 
 			print_gas_phase();
- 			if (PR /*&& use.Get_gas_phase_ptr()->total_p > 1.0*/)
+			if (pr.user_print)
+				print_user_print();
+			if (PR /*&& use.Get_gas_phase_ptr()->total_p > 1.0*/)
  				warning_msg("While initializing gas phase composition by equilibrating:\n"
 				"         Found definitions of gas` critical temperature and pressure.\n"
 				"         Going to use Peng-Robinson in subsequent calculations.\n");
@@ -745,7 +749,8 @@ initial_surfaces(int print)
 			set_and_run_wrapper(-1, FALSE, FALSE, -1, 0.0);
 			species_list_sort();
 			print_surface();
-			/*print_all(); */
+			if (pr.user_print)
+				print_user_print();
 			punch_all();
 			xsurface_save(n_user);
 			/* free_model_allocs(); */
@@ -1257,6 +1262,7 @@ xsolution_save(int n_user)
 	temp_solution.Set_ah2o(ah2o_x);
 	//temp_solution.Set_density(density_x);
 	temp_solution.Set_density(calc_dens());
+	temp_solution.Set_viscosity(this->viscos);
 	temp_solution.Set_total_h(total_h_x);
 	temp_solution.Set_total_o(total_o_x);
 	temp_solution.Set_cb(cb_x);	/* cb_x does not include surface charge sfter sum_species */
diff --git a/model.cpp b/model.cpp
index bf8d8fd7..eb5be6ab 100644
--- a/model.cpp
+++ b/model.cpp
@@ -2543,6 +2543,7 @@ int Phreeqc::
 calc_gas_pressures(void)
 /* ---------------------------------------------------------------------- */
 {
+	//int n_g = 0;
 	LDBLE lp, V_m = 0;
 	class rxn_token *rxn_ptr;
 	std::vector<class phase *> phase_ptrs;
@@ -2575,6 +2576,7 @@ calc_gas_pressures(void)
 			phase_ptrs.push_back(phase_ptr);
 			if (!PR && phase_ptr->t_c > 0 && phase_ptr->p_c > 0)
 				PR = true;
+			//n_g++;
 		}
 		if (iterations > 2 && gas_phase_ptr->Get_type() == cxxGasPhase::GP_VOLUME)
 		{
@@ -3776,6 +3778,7 @@ residuals(void)
 	int converge;
 
 	LDBLE l_toler;
+	//LDBLE sum_residual;
 	LDBLE sinh_constant;
 	LDBLE sum, sum1;
 	class master *master_ptr, *master_ptr1, *master_ptr2;
@@ -3783,6 +3786,7 @@ residuals(void)
 	int print_fail;
 	std::vector<LDBLE> cd_psi;
 	print_fail = FALSE;
+	//sum_residual = 0.0;
 	sigmaddl = 0;
 	sum = 0;
 /*
@@ -4526,6 +4530,7 @@ residuals(void)
  *   Store residuals in array
  */
 		my_array[((size_t)i + 1) * (count_unknowns + 1) - 1] = residual[i];
+		//sum_residual += fabs(residual[i]);
 	}
 /*
  *   Return
diff --git a/pitzer.cpp b/pitzer.cpp
index b71f24d3..35d494fc 100644
--- a/pitzer.cpp
+++ b/pitzer.cpp
@@ -52,6 +52,7 @@ pitzer_tidy(void)
 	const char *string1, *string2;
 	int i, j, order;
 	int i0, i1, i2;
+	//int count_pos, count_neg, count_neut, count[3], jj;
 	int count_neut, count[3], jj;
 	LDBLE z0, z1;
 	class pitz_param *pzp_ptr;
@@ -339,21 +340,22 @@ pitzer_tidy(void)
 			i0 = pitz_params[i]->ispec[0];
 			i1 = pitz_params[i]->ispec[1];
 			i2 = pitz_params[i]->ispec[2];
+			//count_pos = count_neg = count_neut = 0;
 			count_neut = 0;
 			for (j = 0; j <= 2; j++)
 			{
-				//if (spec[pitz_params[i]->ispec[j]]->z > 0)
-				//{
-				//	count_pos++;
-				//}
+				if (spec[pitz_params[i]->ispec[j]]->z > 0)
+				{
+					//count_pos++;
+				}
 				if (spec[pitz_params[i]->ispec[j]]->z == 0)
 				{
 					count_neut++;
 				}
-				//if (spec[pitz_params[i]->ispec[j]]->z < 0)
-				//{
-				//	count_neg++;
-				//}
+				if (spec[pitz_params[i]->ispec[j]]->z < 0)
+				{
+					//count_neg++;
+				}
 			}
 			/* All neutral */
 			if (count_neut == 3)
diff --git a/prep.cpp b/prep.cpp
index 0d26ba98..f98d584c 100644
--- a/prep.cpp
+++ b/prep.cpp
@@ -1980,6 +1980,7 @@ get_list_master_ptrs(const char* cptr, class master *master_ptr)
  *   Output: space is allocated and a list of master species pointers is
  *           returned.
  */
+	//int j, l, count_list;
 	int j, l;
 	char token[MAX_LENGTH];
 	std::vector<class master*> master_ptr_list;
@@ -1987,6 +1988,7 @@ get_list_master_ptrs(const char* cptr, class master *master_ptr)
 /*
  *   Make list of master species pointers
  */
+	//count_list = 0;
 	//master_ptr_list = unknown_alloc_master();
 	master_ptr0 = master_ptr;
 	if (master_ptr0 == master_ptr->s->primary)
@@ -2146,6 +2148,7 @@ mb_for_species_aq(int n)
  *                             by coef, usually moles.
  *        mb_unknowns.coef - coefficient of s[n] in equation or relation
  */
+	//int i, j;
 	int i;
 	class master *master_ptr;
 	class unknown *unknown_ptr;
@@ -2222,6 +2225,7 @@ mb_for_species_aq(int n)
  */
 	if (use.Get_surface_ptr() != NULL && s[n]->type < H2O && dl_type_x != cxxSurface::NO_DL)
 	{
+		//j = 0;
 		for (i = 0; i < count_unknowns; i++)
 		{
 			if (x[i]->type == SURFACE_CB)
@@ -2233,6 +2237,7 @@ mb_for_species_aq(int n)
 
 				store_mb_unknowns(unknown_ptr, s_diff_layer[n][charge_ptr->Get_name()].Get_g_moles_address(),
 								  s[n]->z, s_diff_layer[n][charge_ptr->Get_name()].Get_dg_g_moles_address());
+				//j++;
 			}
 		}
 	}
diff --git a/print.cpp b/print.cpp
index 612460be..e32714e9 100644
--- a/print.cpp
+++ b/print.cpp
@@ -339,8 +339,12 @@ print_diffuse_layer(cxxSurfaceCharge *charge_ptr)
 		{
 			LDBLE exp_g = charge_ptr->Get_g_map()[1].Get_g() * mass_water_aq_x / mass_water_surface + 1;
 			LDBLE psi_DL = -log(exp_g) * R_KJ_DEG_MOL * tk_x / F_KJ_V_EQ;
-			output_msg(sformatf(
-				"\n\tTotal moles in diffuse layer (excluding water), Donnan calculation."));
+			if (use.Get_surface_ptr()->Get_correct_GC())
+				output_msg(sformatf(
+					"\n\tTotal moles in diffuse layer (excluding water), Donnan corrected to match Poisson-Boltzmann."));
+			else
+				output_msg(sformatf(
+					"\n\tTotal moles in diffuse layer (excluding water), Donnan calculation."));
 			output_msg(sformatf(
 				"\n\tDonnan Layer potential, psi_DL = %10.3e V.\n\tBoltzmann factor, exp(-psi_DL * F / RT) = %9.3e (= c_DL / c_free if z is +1).\n\n",
 				psi_DL, exp_g));
@@ -2234,7 +2238,7 @@ print_totals(void)
 			   (double) calc_solution_volume()));
 	}
 /* VP: Density End */
-#ifdef NPP
+//#ifdef NPP
 	if (print_viscosity)
 	{
 		output_msg(sformatf("%45s%9.5f", "Viscosity (mPa s)  = ",
@@ -2251,7 +2255,7 @@ print_totals(void)
 		}
 		else output_msg(sformatf("\n"));
 	}
-#endif
+//#endif
 	output_msg(sformatf("%45s%7.3f\n", "Activity of water  = ",
 			   exp(s_h2o->la * LOG_10)));
 	output_msg(sformatf("%45s%11.3e\n", "Ionic strength (mol/kgw)  = ",
diff --git a/read.cpp b/read.cpp
index ba2a0b1c..3052877d 100644
--- a/read.cpp
+++ b/read.cpp
@@ -6283,7 +6283,7 @@ read_surface(void)
 	 *   ERROR   if error occurred reading data
 	 *
 	 */
-	int n_user;
+	int n_user, i1;
 	LDBLE conc;
 	const char* cptr, *cptr1;
 	std::string token, token1, name;
@@ -6306,9 +6306,10 @@ read_surface(void)
 		"ccm",                  /* 13 */
         "equilibrium",          /* 14 */
 		"site_units",           /* 15 */
-		"ddl"                   /* 16 */
+		"ddl",                  /* 16 */
+		"donnan_factors"        /* 17 */
 	};
-	int count_opt_list = 17;
+	int count_opt_list = 18;
 	/*
 	 * kin_surf is for Surfaces, related to kinetically reacting minerals
 	 *    they are defined if "sites" is followed by mineral name:
@@ -6413,7 +6414,7 @@ read_surface(void)
 							if (thickness != 0)
 							{
 								error_msg
-									("You must enter EITHER thickness OR Debye lengths (1/k),\n	   and relative DDL viscosity, DDL limit.\nCorrect is (for example): -donnan 1e-8 viscosity 0.5\n or (default values):     -donnan debye_lengths 1 viscosity 1 limit 0.8",
+									("You must enter EITHER thickness OR Debye lengths (1/k),\n	   and relative DDL viscosity, DDL limit.\nCorrect is (for example): -donnan 1e-8 viscosity 0.5 limit 0.9 correct_GC true\n or (default values):     -donnan debye_lengths 1 viscosity 1 limit 0.8 correct_GC false",
 									CONTINUE);
 								error_msg(line_save, CONTINUE);
 								input_error++;
@@ -6436,6 +6437,23 @@ read_surface(void)
 								break;
 							}
 						}
+						else if (token[0] == 'C' || token[0] == 'c')
+						{
+							copy_token(token1, &next_char);
+							if (token1[0] == 'T' || token1[0] == 't' || token1[0] == 'F' || token1[0] == 'f')
+							{
+								temp_surface.Set_correct_GC(get_true_false(token1.c_str(), TRUE) == TRUE);
+								continue;
+							} else
+							{
+								error_msg
+									("Expected True or False for correct_GC (which brings co-ion concentrations closer to their integrated double layer value).",
+									CONTINUE);
+								error_msg(line_save, CONTINUE);
+								input_error++;
+								break;
+							}
+						}
 						else if (token[0] == 'V' || token[0] == 'v')
 						{
 							int j = copy_token(token1, &next_char);
@@ -6570,6 +6588,31 @@ read_surface(void)
 		case 16:				/* ddl */
 			temp_surface.Set_type(cxxSurface::DDL);
 			break;
+		case 17:			/* Donnan_factors */
+			temp_surface.Donnan_factors.clear();
+			i1 = 0;
+			for (;;)
+			{
+				int i = copy_token(token, &next_char);
+				if (i == DIGIT && i1 < 8)
+				{
+					(void)sscanf(token.c_str(), SCANFORMAT, &dummy);
+					temp_surface.Donnan_factors.push_back(dummy);
+					i1++;
+					continue;
+				}
+				else if (i != EMPTY || i1 > 8)
+				{
+					error_msg
+					("Expected at most 8 numbers for the Donnan_factors for co- and counter-ions,\n 	z *= cgc[0] * (mu_x**(cgc[1] * nDbl**cgc[2] * (abs(surf_chrg_eq / A_surf / 1e-6)**cgc[3] * mu_x**(cgc[4])",
+						CONTINUE);
+					error_msg(line_save, CONTINUE);
+					input_error++;
+					break;
+				}
+				break;
+			}
+			break;
 		case OPTION_DEFAULT:
 			/*
 			 *   Read surface component
diff --git a/spread.cpp b/spread.cpp
index 5d7137b5..1f442138 100644
--- a/spread.cpp
+++ b/spread.cpp
@@ -1141,6 +1141,7 @@ copy_token_tab(std::string& token, const char **cptr)
  *      EOL,
  *      UNKNOWN.
  */
+	//int i, return_value;
 	int return_value;
 	char c;
 /*
@@ -1180,6 +1181,7 @@ copy_token_tab(std::string& token, const char **cptr)
 /*
  *   Begin copying to token
  */
+	//i = 0;
 	for (;;)
 	{
 		c = **cptr;
@@ -1196,6 +1198,7 @@ copy_token_tab(std::string& token, const char **cptr)
 		{
 			token.push_back(c);
 			(*cptr)++;
+			//i++;
 		}
 	}
 	return (return_value);
diff --git a/sundialsmath.cpp b/sundialsmath.cpp
index 0f0c4578..42487bb7 100644
--- a/sundialsmath.cpp
+++ b/sundialsmath.cpp
@@ -59,7 +59,8 @@
 
 
 #include <stdio.h>
-#include <math.h>
+ //#include <math.h>
+#include <cmath>
 #include "sundialsmath.h"
 #include "sundialstypes.h"
 
diff --git a/tally.cpp b/tally.cpp
index 131411e1..8fdb0e6a 100644
--- a/tally.cpp
+++ b/tally.cpp
@@ -798,6 +798,7 @@ build_tally_table(void)
  */
 	int j, k, l, p, save_print_use;
 	size_t n;
+	//int count_tt_pure_phase, count_tt_ss_phase, count_tt_kinetics;
 	class phase *phase_ptr;
 	char token[MAX_LENGTH];
 	const char* cptr;
@@ -870,6 +871,7 @@ build_tally_table(void)
 /*
  *   Count pure phases
  */
+	//count_tt_pure_phase = 0;
 	if (Rxn_pp_assemblage_map.size() > 0)
 	{
 		/* 
@@ -902,6 +904,7 @@ build_tally_table(void)
 				/*
 				 * Add to table
 				 */
+				//count_tt_pure_phase++;
 				n = count_tally_table_columns;
 				extend_tally_table();
 				tally_table[n].name = phase_ptr->name;
@@ -928,6 +931,7 @@ build_tally_table(void)
 /*
  *   Add solid-solution pure phases
  */
+	//count_tt_ss_phase = 0;
 	if (Rxn_ss_assemblage_map.size() > 0)
 	{
 		/* 
@@ -960,6 +964,7 @@ build_tally_table(void)
 					/*
 					 * Add to table
 					 */
+					//count_tt_ss_phase++;
 					n = count_tally_table_columns;
 					extend_tally_table();
 					tally_table[n].name = phase_ptr->name;
@@ -977,6 +982,7 @@ build_tally_table(void)
 /*
  *   Add kinetic reactants
  */
+	//count_tt_kinetics = 0;
 	if (Rxn_kinetics_map.size() > 0)
 	{
 		std::map<int, cxxKinetics>::iterator it;
@@ -1000,6 +1006,7 @@ build_tally_table(void)
 				/*
 				 * Add to table
 				 */
+				//count_tt_kinetics++;
 				n = count_tally_table_columns;
 				extend_tally_table();
 				tally_table[n].name = string_hsave(kinetics_comp_ptr->Get_rate_name().c_str());
diff --git a/tidy.cpp b/tidy.cpp
index 71280107..db5574b1 100644
--- a/tidy.cpp
+++ b/tidy.cpp
@@ -982,7 +982,8 @@ tidy_gas_phase(void)
 #ifdef NPP
 					if (!isnan(gas_phase_ptr->Get_gas_comps()[j].Get_p_read()))
 #else
-					if (gas_phase_ptr->Get_gas_comps()[j].Get_p_read() != NAN)
+					//if (gas_phase_ptr->Get_gas_comps()[j].Get_p_read() != NAN)
+					if (!std::isnan(gas_phase_ptr->Get_gas_comps()[j].Get_p_read()))
 #endif
 					{
 						P += gas_phase_ptr->Get_gas_comps()[j].Get_p_read();
@@ -1015,7 +1016,8 @@ tidy_gas_phase(void)
 #ifdef NPP
 						if (!isnan(gas_phase_ptr->Get_gas_comps()[j].Get_p_read()))
 #else
-						if (gas_phase_ptr->Get_gas_comps()[j].Get_p_read() != NAN)
+						//if (gas_phase_ptr->Get_gas_comps()[j].Get_p_read() != NAN)
+						if (!std::isnan(gas_phase_ptr->Get_gas_comps()[j].Get_p_read()))
 #endif
 						{
 							P += gas_phase_ptr->Get_gas_comps()[j].Get_p_read();
@@ -1690,7 +1692,8 @@ tidy_ss_assemblage(void)
 #ifdef NPP
 				if (isnan(comp_ptr->Get_moles()))
 #else
-				if (comp_ptr->Get_moles() == NAN)
+				//if (comp_ptr->Get_moles() == NAN)
+				if (std::isnan(comp_ptr->Get_moles()))
 #endif
 				{
 					input_error++;
@@ -3021,7 +3024,8 @@ tidy_isotopes(void)
 #ifdef NPP
 				if (!isnan(master[k]->isotope_ratio_uncertainty))
 #else
-				if (master[k]->isotope_ratio_uncertainty != NAN)
+				//if (master[k]->isotope_ratio_uncertainty != NAN)
+				if (!std::isnan(master[k]->isotope_ratio_uncertainty))
 #endif
 				{
 					temp_iso.Set_ratio_uncertainty_defined(true);
diff --git a/transport.cpp b/transport.cpp
index 36dda3cc..378d818b 100644
--- a/transport.cpp
+++ b/transport.cpp
@@ -1888,16 +1888,17 @@ fill_spec(int l_cell_no, int ref_cell)
 	if (por_il < interlayer_Dpor_lim)
 		por_il = viscos_il_f = 0.0;
 	/*
-	* correct diffusion coefficient for temperature and viscosity, D_T = D_298 * Tk * viscos_298 / (298 * viscos)
+	* correct diffusion coefficient for temperature and viscosity, D_T = D_298 * viscos_298 / viscos
 	*   modify viscosity effect: Dw(TK) = Dw(298.15) * exp(dw_t / TK - dw_t / 298.15), SC data from Robinson and Stokes, 1959
 	*/
 	viscos = viscos_0;
 	/*
 	* put temperature factor in por_factor which corrects for porous medium...
 	*/
-	viscos_f *= tk_x * viscos_0_25 / (298.15 * viscos);
-	viscos_il_f *= tk_x * viscos_0_25 / (298.15 * viscos);
-	sol_D[l_cell_no].viscos_f = tk_x * viscos_0_25 / (298.15 * viscos);
+	dum = viscos_0_25 / viscos;
+	viscos_f *= dum;
+	viscos_il_f *= dum;
+	sol_D[l_cell_no].viscos_f = dum;
 
 	count_spec = count_exch_spec = 0;
 	/*
@@ -1908,6 +1909,8 @@ fill_spec(int l_cell_no, int ref_cell)
 		qsort(&species_list[0], species_list.size(),
 			sizeof(class species_list), sort_species_name);
 	}
+	if (correct_Dw)
+		calc_SC();
 
 	for (i = 0; i < (int)species_list.size(); i++)
 	{
@@ -2097,7 +2100,7 @@ fill_spec(int l_cell_no, int ref_cell)
 			}
 			if (correct_Dw)
 			{
-				calc_SC(); // note that neutral species are corrected as if z = 1, but is viscosity-dependent
+				//calc_SC(); // removed that neutral species are corrected as if z = 1, but is viscosity-dependent
 				sol_D[l_cell_no].spec[count_spec].Dwt = s_ptr->dw_corr * viscos_f;
 			}
 			if (l_cell_no <= count_cells + 1 && sol_D[l_cell_no].spec[count_spec].Dwt * pow(por, multi_Dn) > diffc_max)
@@ -2962,20 +2965,20 @@ diffuse_implicit(LDBLE DDt, int stagnant)
 			if (!strcmp(ct[icell].m_s[cp].name, "H"))
 			{
 				dummy = ct[icell].m_s[cp].tot1;
-				if (dV_dcell || (icell > 0 && icell <= ilast))
+				if (dV_dcell || fix_current || (icell > 0 && icell <= ilast))
 					sptr1->Set_total_h(sptr1->Get_total_h() - dummy);
-				if (dV_dcell || (icell >= 0 && icell < ilast) || (icell == ilast && bcon_last == 2))
+				if (dV_dcell || fix_current || (icell >= 0 && icell < ilast) || (icell == ilast && bcon_last == 2))
 					sptr2->Set_total_h(sptr2->Get_total_h() + dummy);
 				if (sptr_stag)
 				{
 					dummy = ct[icell].m_s[cp].tot_stag;
-					if (dV_dcell || (icell > 0 && icell <= ilast))
+					if (dV_dcell || fix_current || (icell > 0 && icell <= ilast))
 						sptr1->Set_total_h(sptr1->Get_total_h() - dummy);
 					if (icell == c)
 					{
 						// mix the boundary solution with the stagnant column end-cell
 						dummy += ct[icell + 1].m_s[cp].tot_stag;
-						if (dV_dcell)
+						if (dV_dcell || fix_current)
 							sptr2->Set_total_h(sptr2->Get_total_h() - ct[icell + 1].m_s[cp].tot_stag);
 					}
 					sptr_stag->Set_total_h(sptr_stag->Get_total_h() + dummy);
@@ -2985,19 +2988,19 @@ diffuse_implicit(LDBLE DDt, int stagnant)
 			if (!strcmp(ct[icell].m_s[cp].name, "O"))
 			{
 				dummy = ct[icell].m_s[cp].tot1;
-				if (dV_dcell || (icell > 0 && icell <= ilast))
+				if (dV_dcell || fix_current || (icell > 0 && icell <= ilast))
 					sptr1->Set_total_o(sptr1->Get_total_o() - dummy);
-				if (dV_dcell || (icell >= 0 && icell < ilast) || (icell == ilast && bcon_last == 2))
+				if (dV_dcell || fix_current || (icell >= 0 && icell < ilast) || (icell == ilast && bcon_last == 2))
 					sptr2->Set_total_o(sptr2->Get_total_o() + dummy);
 				if (sptr_stag)
 				{
 					dummy = ct[icell].m_s[cp].tot_stag;
-					if (dV_dcell || (icell > 0 && icell <= ilast))
+					if (dV_dcell || fix_current || (icell > 0 && icell <= ilast))
 						sptr1->Set_total_o(sptr1->Get_total_o() - dummy);
 					if (icell == c)
 					{
 						dummy += ct[icell + 1].m_s[cp].tot_stag;
-						if (dV_dcell)
+						if (dV_dcell || fix_current)
 							sptr2->Set_total_o(sptr2->Get_total_o() - ct[icell + 1].m_s[cp].tot_stag);
 					}
 					sptr_stag->Set_total_o(sptr_stag->Get_total_o() + dummy);
@@ -3018,7 +3021,7 @@ diffuse_implicit(LDBLE DDt, int stagnant)
 			
 			// check for negative moles, add moles from other redox states and the donnan layer when necessary and available...
 			if (dum1 - ct[icell].m_s[cp].tot1 - ct[icell].m_s[cp].tot_stag < min_mol &&
-			(dV_dcell || (icell > 0 && icell <= ilast)))
+			(dV_dcell || fix_current || (icell > 0 && icell <= ilast)))
 			{
 				dum1 = moles_from_redox_states(sptr1, ct[icell].m_s[cp].name);
 				if (ct[icell].dl_s > 1e-8)
@@ -3039,7 +3042,7 @@ diffuse_implicit(LDBLE DDt, int stagnant)
 			if (icell == c && sptr_stag && ct[c1].m_s[cp].tot_stag)
 				dum = ct[c1].m_s[cp].tot_stag;
 			if (dum2 + ct[icell].m_s[cp].tot2 - dum < min_mol &&
-			(dV_dcell || (icell >= 0 && icell < ilast) || (icell == ilast && bcon_last == 2)))
+			(dV_dcell || fix_current || (icell >= 0 && icell < ilast) || (icell == ilast && bcon_last == 2)))
 			{
 				dum2 = moles_from_redox_states(sptr2, ct[icell].m_s[cp].name);
 				if (ct[icell + 1].dl_s > 1e-8)
@@ -3057,7 +3060,7 @@ diffuse_implicit(LDBLE DDt, int stagnant)
 			if (fabs(ct[icell].m_s[cp].tot2) < fabs(ct[icell].m_s[cp].tot1))
 				ct[icell].m_s[cp].tot1 = ct[icell].m_s[cp].tot2;
 			
-			if (dV_dcell || (icell > 0 && icell <= ilast))
+			if (dV_dcell || fix_current || (icell > 0 && icell <= ilast))
 			{
 				dum = ct[icell].m_s[cp].tot1;
 				if (stagnant)
@@ -3078,10 +3081,10 @@ diffuse_implicit(LDBLE DDt, int stagnant)
 				//ct[icell].J_ij_sum -= dum * ct[icell].m_s[cp].charge;
 			}
 			
-			if (dV_dcell || (icell >= 0 && icell < ilast) || (icell == ilast && bcon_last == 2))
+			if (dV_dcell || fix_current || (icell >= 0 && icell < ilast) || (icell == ilast && bcon_last == 2))
 			{
 				dum = ct[icell].m_s[cp].tot1;
-				if (stagnant && icell == c && dV_dcell)
+				if (stagnant && icell == c && (dV_dcell || fix_current))
 					dum -= ct[c1].m_s[cp].tot_stag;
 				dum2 += dum;
 				sptr2->Get_totals()[ct[icell].m_s[cp].name] = (dum2 > 0 ? dum2 : min_mol);
@@ -3134,7 +3137,7 @@ diffuse_implicit(LDBLE DDt, int stagnant)
 			}
 			
 			// reduce oscillations in the column-boundary cells, but not for H and O, and current_A is not adjusted...
-			if (dV_dcell && icell == il1 - incr && dV_dcell * ct[0].m_s[cp].charge < 0 && strcmp(ct[0].m_s[cp].name, "H") && strcmp(ct[0].m_s[cp].name, "O") && c > 3 && mixrun > 1)
+			if ((dV_dcell/* || fix_current*/) && icell == il1 - incr && dV_dcell * ct[0].m_s[cp].charge < 0 && strcmp(ct[0].m_s[cp].name, "H") && strcmp(ct[0].m_s[cp].name, "O") && c > 3 && mixrun > 1)
 			{
 				dummy = Utilities::Rxn_find(Rxn_solution_map, 0)->Get_totals()[ct[0].m_s[cp].name] / ct[0].kgw * (1 - ct[0].dl_s);
 				if (dummy > 1e-6)
@@ -4828,10 +4831,10 @@ Step (from cell 1 to count_cells + 1):
 	cxxSurface *surface_ptr1, *surface_ptr2;
 	LDBLE viscos_f;
 	/*
-	* temperature and viscosity correction for MCD coefficient, D_T = D_298 * Tk * viscos_298 / (298 * viscos)
+	* temperature and viscosity correction for MCD coefficient, D_T = D_298 * viscos_298 / viscos
 	*/
 	viscos_f = viscos_0;
-	viscos_f = tk_x * viscos_0_25 / (298.15 * viscos_f);
+	viscos_f = viscos_0_25 / viscos_f;
 
 	//n1 = 0;
 	//n2 = n1 + 1;
@@ -5502,7 +5505,7 @@ diff_stag_surf(int mobile_cell)
 	* temperature and viscosity correction for MCD coefficient, D_T = D_298 * Tk * viscos_298 / (298 * viscos)
 	*/
 	viscos_f = viscos_0;
-	viscos_f = tk_x * viscos_0_25 / (298.15 * viscos_f);
+	viscos_f = viscos_0_25 / viscos_f;
 
 	cxxSurface surface_n1, surface_n2;
 	cxxSurface *surface_n1_ptr = &surface_n1;
@@ -5991,8 +5994,7 @@ viscosity(void)
 			}
 			// find B * m and D * m * mu^d3
 			Bc += (s_x[i]->Jones_Dole[0] +
-				s_x[i]->Jones_Dole[1] * exp(-s_x[i]->Jones_Dole[2] * tc)) *
-				t1;
+				s_x[i]->Jones_Dole[1] * exp(-s_x[i]->Jones_Dole[2] * tc)) * t1;
 			// define f_I from the exponent of the D * m^d3 term...
 			if (s_x[i]->Jones_Dole[5] >= 1)
 				t2 = mu_x / 3 / s_x[i]->Jones_Dole[5];
@@ -6074,8 +6076,8 @@ viscosity(void)
 		viscos += (viscos_0 * (Bc + Dc));
 	if (viscos < 0)
 	{
-		viscos = 0;
-		warning_msg("viscosity < 0, reset to 0.");
+		viscos = viscos_0;
+		warning_msg("viscosity < 0, reset to viscosity of pure water");
 	}
 	return viscos;
 

From 4234c11ed77ff9ea8f5a3a44dd1100770cd9903d Mon Sep 17 00:00:00 2001
From: "Charlton, Scott R" <charlton@usgs.gov>
Date: Fri, 14 Apr 2023 15:25:45 -0600
Subject: [PATCH 063/384] Closes #48 -- Illegal character encoding in string
 literal (#49)

---
 phreeqcpp/encode_as_utf8.sh        |  6 +++++
 phreeqcpp/encode_as_windows1252.sh |  7 ++++++
 phreeqcpp/print.cpp                | 37 +++++++++++++++---------------
 3 files changed, 31 insertions(+), 19 deletions(-)
 create mode 100755 phreeqcpp/encode_as_utf8.sh
 create mode 100755 phreeqcpp/encode_as_windows1252.sh

diff --git a/phreeqcpp/encode_as_utf8.sh b/phreeqcpp/encode_as_utf8.sh
new file mode 100755
index 00000000..7894d1e8
--- /dev/null
+++ b/phreeqcpp/encode_as_utf8.sh
@@ -0,0 +1,6 @@
+#!/bin/sh
+# see https://en.wikipedia.org/wiki/Windows-1252
+iconv --to-code=UTF-8 --from-code=WINDOWS-1252 print.cpp > print.utf-8.cpp
+if grep -q '^// -\*- coding: windows-1252 -\*-$' print.utf-8.cpp; then
+  sed -i '1d' print.utf-8.cpp
+fi
diff --git a/phreeqcpp/encode_as_windows1252.sh b/phreeqcpp/encode_as_windows1252.sh
new file mode 100755
index 00000000..cdc6b675
--- /dev/null
+++ b/phreeqcpp/encode_as_windows1252.sh
@@ -0,0 +1,7 @@
+#!/bin/sh
+# see https://en.wikipedia.org/wiki/Windows-1252
+# and https://en.wikipedia.org/wiki/ISO/IEC_8859
+iconv --to-code=WINDOWS-1252 --from-code=UTF-8 print.cpp > print.windows-1252.cpp
+grep -q '^// -\*- coding: windows-1252 -\*-$' print.windows-1252.cpp \
+  || echo '// -*- coding: windows-1252 -*-' | cat - print.windows-1252.cpp > print.tmp.cpp \
+  && mv print.tmp.cpp print.windows-1252.cpp
\ No newline at end of file
diff --git a/phreeqcpp/print.cpp b/phreeqcpp/print.cpp
index e32714e9..f93d8299 100644
--- a/phreeqcpp/print.cpp
+++ b/phreeqcpp/print.cpp
@@ -1,4 +1,3 @@
-// -*- coding: windows-1252 -*-
 #include "Utils.h"
 #include "Phreeqc.h"
 #include "phqalloc.h"
@@ -1462,7 +1461,7 @@ print_species(void)
 			   "Molality", "Activity", "Molality", "Activity", "Gamma", "cm3/mol"));
 #else
 	output_msg(sformatf("   %-13s%12s%12s%10s%10s%10s%11s\n\n", "Species",
-			   "Molality", "Activity", "Molality", "Activity", "Gamma", "cm�/mol"));
+			   "Molality", "Activity", "Molality", "Activity", "Gamma", "cm³/mol"));
 #endif
 /*
  *   Print list of species
@@ -1630,7 +1629,7 @@ print_surface(void)
 #ifdef NO_UTF8_ENCODING
 				output_msg(sformatf("\t%11.3e  sigma, C/m2\n",
 #else
-				output_msg(sformatf("\t%11.3e  sigma, C/m�\n",
+				output_msg(sformatf("\t%11.3e  sigma, C/m²\n",
 #endif
 						   (double) (charge * F_C_MOL /
 									 (charge_ptr->Get_specific_area() *
@@ -1641,7 +1640,7 @@ print_surface(void)
 #ifdef NO_UTF8_ENCODING
 				output_msg(sformatf("\tundefined  sigma, C/m2\n"));
 #else
-				output_msg(sformatf("\tundefined  sigma, C/m�\n"));
+				output_msg(sformatf("\tundefined  sigma, C/m²\n"));
 #endif
 			}
 			if (use.Get_surface_ptr()->Get_type() == cxxSurface::CCM)
@@ -1663,7 +1662,7 @@ print_surface(void)
 #ifdef NO_UTF8_ENCODING
 						   "\t%11.3e  specific area, m2/mol %s\n",
 #else
-						   "\t%11.3e  specific area, m�/mol %s\n",
+						   "\t%11.3e  specific area, m²/mol %s\n",
 #endif
 						   (double) charge_ptr->Get_specific_area(),
 						   comp_ptr->Get_phase_name().c_str()));
@@ -1671,7 +1670,7 @@ print_surface(void)
 #ifdef NO_UTF8_ENCODING
 						   "\t%11.3e  m2 for %11.3e moles of %s\n\n",
 #else
-						   "\t%11.3e  m� for %11.3e moles of %s\n\n",
+						   "\t%11.3e  m² for %11.3e moles of %s\n\n",
 #endif
 						   (double) (charge_ptr->Get_grams() *
 									 charge_ptr->Get_specific_area()),
@@ -1684,7 +1683,7 @@ print_surface(void)
 #ifdef NO_UTF8_ENCODING
 						   "\t%11.3e  specific area, m2/mol %s\n",
 #else
-						   "\t%11.3e  specific area, m�/mol %s\n",
+						   "\t%11.3e  specific area, m²/mol %s\n",
 #endif
 						   (double) charge_ptr->Get_specific_area(),
 						   comp_ptr->Get_rate_name().c_str()));
@@ -1692,7 +1691,7 @@ print_surface(void)
 #ifdef NO_UTF8_ENCODING
 						   "\t%11.3e  m2 for %11.3e moles of %s\n\n",
 #else
-						   "\t%11.3e  m� for %11.3e moles of %s\n\n",
+						   "\t%11.3e  m² for %11.3e moles of %s\n\n",
 #endif
 						   (double) (charge_ptr->Get_grams() *
 									 charge_ptr->Get_specific_area()),
@@ -1705,13 +1704,13 @@ print_surface(void)
 #ifdef NO_UTF8_ENCODING
 						   "\t%11.3e  specific area, m2/g\n",
 #else
-						   "\t%11.3e  specific area, m�/g\n",
+						   "\t%11.3e  specific area, m²/g\n",
 #endif
 						   (double) charge_ptr->Get_specific_area()));
 #ifdef NO_UTF8_ENCODING
 				output_msg(sformatf("\t%11.3e  m2 for %11.3e g\n\n",
 #else
-				output_msg(sformatf("\t%11.3e  m� for %11.3e g\n\n",
+				output_msg(sformatf("\t%11.3e  m² for %11.3e g\n\n",
 #endif
 						   (double) (charge_ptr->Get_specific_area() *
 									 charge_ptr->Get_grams()),
@@ -1926,28 +1925,28 @@ print_surface_cd_music(void)
 #ifdef NO_UTF8_ENCODING
 						   "\t%11.3e  sigma, plane 0, C/m2\n",
 #else
-						   "\t%11.3e  sigma, plane 0, C/m�\n",
+						   "\t%11.3e  sigma, plane 0, C/m²\n",
 #endif
 						   (double) charge_ptr->Get_sigma0()));
 				output_msg(sformatf(
 #ifdef NO_UTF8_ENCODING
 						   "\t%11.3e  sigma, plane 1, C/m2\n",
 #else
-						   "\t%11.3e  sigma, plane 1, C/m�\n",
+						   "\t%11.3e  sigma, plane 1, C/m²\n",
 #endif
 						   (double) charge_ptr->Get_sigma1()));
 				output_msg(sformatf(
 #ifdef NO_UTF8_ENCODING
 						   "\t%11.3e  sigma, plane 2, C/m2\n",
 #else
-						   "\t%11.3e  sigma, plane 2, C/m�\n",
+						   "\t%11.3e  sigma, plane 2, C/m²\n",
 #endif
 						   (double) charge_ptr->Get_sigma2()));
 				output_msg(sformatf(
 #ifdef NO_UTF8_ENCODING
 						   "\t%11.3e  sigma, diffuse layer, C/m2\n\n",
 #else
-						   "\t%11.3e  sigma, diffuse layer, C/m�\n\n",
+						   "\t%11.3e  sigma, diffuse layer, C/m²\n\n",
 #endif
 						   (double) charge_ptr->Get_sigmaddl()));
 			}
@@ -1956,7 +1955,7 @@ print_surface_cd_music(void)
 #ifdef NO_UTF8_ENCODING
 				output_msg(sformatf("\tundefined  sigma, C/m2\n"));
 #else
-				output_msg(sformatf("\tundefined  sigma, C/m�\n"));
+				output_msg(sformatf("\tundefined  sigma, C/m²\n"));
 #endif
 			}
 			output_msg(sformatf("\t%11.3e  psi, plane 0, V\n",
@@ -2215,7 +2214,7 @@ print_totals(void)
 				   "Specific Conductance (uS/cm, ", tc_x, "oC)  = ", (int) SC));
 #else
 		output_msg(sformatf("%35s%3.0f%7s%i\n",
-				   "Specific Conductance (�S/cm, ", tc_x, "�C)  = ", (int) SC));
+				   "Specific Conductance (µS/cm, ", tc_x, "°C)  = ", (int) SC));
 #endif
 	}
 /* VP: Density Start */
@@ -2225,7 +2224,7 @@ print_totals(void)
 #ifdef NO_UTF8_ENCODING
 		output_msg(sformatf("%45s%9.5f", "Density (g/cm3)  = ",
 #else
-		output_msg(sformatf("%45s%9.5f", "Density (g/cm�)  = ",
+		output_msg(sformatf("%45s%9.5f", "Density (g/cm³)  = ",
 #endif
 			   (double) dens));
 		if (state == INITIAL_SOLUTION && use.Get_solution_ptr()->Get_initial_data()->Get_calc_density())
@@ -2250,7 +2249,7 @@ print_totals(void)
 				   " (solute contributions limited to 200 oC)"));
 #else
 			output_msg(sformatf("%18s\n",
-				   " (solute contributions limited to 200 �C)"));
+				   " (solute contributions limited to 200 °C)"));
 #endif
 		}
 		else output_msg(sformatf("\n"));
@@ -2280,7 +2279,7 @@ print_totals(void)
 #ifdef NO_UTF8_ENCODING
 	output_msg(sformatf("%45s%6.2f\n", "Temperature (oC)  = ",
 #else
-	output_msg(sformatf("%45s%6.2f\n", "Temperature (�C)  = ",
+	output_msg(sformatf("%45s%6.2f\n", "Temperature (°C)  = ",
 #endif
 			   (double) tc_x));
 

From 5278d54f1f525e42f2d873ba76705ea112d017fa Mon Sep 17 00:00:00 2001
From: David Parkhurst <dlparkhurst@gmail.com>
Date: Tue, 18 Apr 2023 16:58:45 -0600
Subject: [PATCH 064/384] Fixed Sg gfw and alkalinity in Amm.dat, phreeqc.dat,
 and pitzer.dat. Updated RELEASE.TXT

---
 Amm.dat     | 2 +-
 phreeqc.dat | 2 +-
 pitzer.dat  | 2 +-
 3 files changed, 3 insertions(+), 3 deletions(-)

diff --git a/Amm.dat b/Amm.dat
index 3b7466d4..a787308a 100644
--- a/Amm.dat
+++ b/Amm.dat
@@ -56,7 +56,7 @@ Cu(+1)		Cu+1	0	Cu
 Hdg		Hdg	0	Hdg		2.016 # H2 gas
 Oxg		Oxg	0	Oxg		32 # O2 gas
 Mtg		Mtg	0	Mtg		16.032 # CH4 gas
-Sg		H2Sg	1.0	H2Sg		34.08
+Sg		H2Sg	 0.0	H2Sg		32.064 # H2S gas
 Ntg		Ntg	0	Ntg		28.0134 # N2 gas
 
 SOLUTION_SPECIES
diff --git a/phreeqc.dat b/phreeqc.dat
index 4883650d..aec087ef 100644
--- a/phreeqc.dat
+++ b/phreeqc.dat
@@ -56,7 +56,7 @@ Cu(+1)		Cu+1	0	Cu
 Hdg		Hdg	0	Hdg		2.016 # H2 gas
 Oxg		Oxg	0	Oxg		32 # O2 gas
 Mtg		Mtg	0	Mtg		16.032 # CH4 gas
-Sg		H2Sg	1.0	H2Sg		34.08
+Sg		H2Sg	 0.0	H2Sg		32.064 # H2S gas
 Ntg		Ntg	0	Ntg		28.0134 # N2 gas
 
 SOLUTION_SPECIES
diff --git a/pitzer.dat b/pitzer.dat
index 87fd7095..abb32e6d 100644
--- a/pitzer.dat
+++ b/pitzer.dat
@@ -30,7 +30,7 @@ Sr		Sr+2	 0	Sr		87.62
 Hdg		Hdg	 0	Hdg		2.016 # H2 gas
 Oxg		Oxg	 0	Oxg		32 # Oxygen gas
 Mtg		Mtg	 0.0	Mtg		16.032 # CH4 gas
-Sg		H2Sg	 1.0	H2Sg		34.08 # H2S gas
+Sg		H2Sg	 0.0	H2Sg		32.064 # H2S gas
 Ntg		Ntg	 0	Ntg		28.0134 # N2 gas
 
 SOLUTION_SPECIES

From ce92a0c10dd1fc980edaae6711bf81f9f0610dba Mon Sep 17 00:00:00 2001
From: David Parkhurst <dlparkhurst@gmail.com>
Date: Tue, 18 Apr 2023 16:58:45 -0600
Subject: [PATCH 065/384] Fixed Sg gfw and alkalinity in Amm.dat, phreeqc.dat,
 and pitzer.dat. Updated RELEASE.TXT

---
 RELEASE.TXT | 126 +++++++++++++++++++++++++++++++++++++++-------------
 1 file changed, 94 insertions(+), 32 deletions(-)

diff --git a/RELEASE.TXT b/RELEASE.TXT
index 391134bc..b8b2fe3e 100644
--- a/RELEASE.TXT
+++ b/RELEASE.TXT
@@ -1,4 +1,62 @@
 Version @PHREEQC_VER@: @PHREEQC_DATE@
+
+  	-----------------
+	April 16, 2023
+  	-----------------
+	PhreeqcRM: Added new methods to simplify getting and setting component and 
+	aqueous species concentrations.
+	
+	New methods:
+	GetIthConcentration(int i, std::vector<double>& c)--Gets the ith component concentration as
+		of the last RunCells calculation. Total number of components is retrieved with GetComponentCount.
+	GetIthSpeciesConcentration(int i, std::vector<double>& c)--Gets the ith aqueous species concentration as
+		of the last RunCells calculation. Total number of aqueous species is retrieved with GetSpeciesCount.
+		This method is for use with multicomponent diffusion, and SetSpeciesSaveOn must be set to true.
+	SetIthConcentration(int i, std::vector<double>& c)--Sets the ith component concentration; done after
+		transport calculations and before RunCells calculation. Total number of components is retrieved 
+		with GetComponentCount. SetIthConcentration must be run for every component before RunCells is called.
+	SetIthConcentration(int i, std::vector<double>& c)--Sets the ith aqueous species concentration; done after
+		transport calculations and before RunCells calculation. Total number of aqueous species is 
+		retrieved with GetSpeciesCount. This method is for use with multicomponent diffusion, 
+		and SetSpeciesSaveOn must be set to true. SetIthSpeciesConcentration must be run for every aqueous
+		species before RunCells is called.
+		
+	Fortran versions are
+	RM_GetIthConcentration(id, i, c)
+	RM_GetIthSpeciesConcentration(id, i, c)
+	RM_SetIthConcentration(id, i, c)
+	RM_SetIthSpeciesConcentration(id, i, c)
+
+  	-----------------
+	April 14, 2023
+  	-----------------
+	PhreeqcRM: Added new methods to simplify setting initial conditions.
+	
+	New initial conditions methods:
+	InitialEquilibriumPhases2Module(equilibrium_phases);
+	InitialExchanges2Module(exchanges);
+	InitialGasPhases2Module(gas_phases);
+	InitialKinetics2Module(kinetics);
+	InitialSolutions2Module(solutions);
+	InitialSolidSolutions2Module(solid_solutions);
+	InitialSurfaces2Module(surfaces);
+	
+	These methods are an alternative to InitialPhreeqc2Module, which used a 7 x nxyz array to
+	set all initial conditions in one method call. The new methods set only one reactant at a
+	time, and all methods use a single array of index numbers (referring to definitions in 
+	the InitialPhreeqc instance) of length nxyz (the number of user grid cells). The methods
+	copy definitions from the InitialPhreeqc instance to define initial conditions in the
+	model cells.
+	
+	Fortran implementation is as follows:
+	RM_InitialEquilibriumPhases2Module(id, equilibrium_phases);
+	RM_InitialExchanges2Module(id, exchanges);
+	RM_InitialGasPhases2Module(id, gas_phases);
+	RM_InitialKinetics2Module(id, kinetics);
+	RM_InitialSolutions2Module(id, solutions);
+	RM_InitialSolidSolutions2Module(id, solid_solutions);
+	RM_InitialSurfaces2Module(id, surfaces);
+	
   	-----------------
 	April 3, 2023
   	-----------------
@@ -82,95 +140,99 @@ Version @PHREEQC_VER@: @PHREEQC_DATE@
 	the YAML file with BMI_Initialize to execute the specified PhreeqcRM methods 
 	to apply the data specified in the YAML file. 
 	
-	The following is represents the way BMI methods would be used to implement
+	The following represents the way BMI methods would be used to implement
 	a sequential, noniterative transport calculation:
 	
 	    PhreeqcRM phreeqc_rm(nxyz, nthreads);
-        phreeqc_rm.BMI_Initialize("myfile.yaml");
+        phreeqc_rm.Initialize("myfile.yaml");
         int ncomps;
-        phreeqc_rm.BMI_GetValue("ComponentCount", &ncomps);
+        phreeqc_rm.GetValue("ComponentCount", &ncomps);
         int ngrid;
-        phreeqc_rm.BMI_GetValue("GridCellCount", ngrid);
+        phreeqc_rm.GetValue("GridCellCount", ngrid);
         std::vector c(ngrid*ncomps, 0.0);
-        phreeqc_rm.BMI_GetValue("Concentrations", c.data());
-        phreeqc_rm.BMI_SetValue("TimeStep", 86400);
+        phreeqc_rm.GetValue("Concentrations", c.data());
+        phreeqc_rm.SetValue("TimeStep", 86400);
         for(double time = 0; time < 864000; time+=86400)
         {
             // Take a transport time step here and update the vector c.
 			your_transport(c);
-            phreeqc_rm.BMI_SetValue("Time", time);
-            phreeqc_rm.BMI_SetValue("Concentrations", c.data());
-            phreeqc_rm.BMI_Update();
-            phreeqc_rm.BMI_GetValue("Concentrations", c.data());
+            phreeqc_rm.SetValue("Time", time);
+            phreeqc_rm.SetValue("Concentrations", c.data());
+            phreeqc_rm.Update();
+            phreeqc_rm.GetValue("Concentrations", c.data());
         }
 		
 	The set of BMI methods is as follows:
 	
-	std::string BMI_GetComponentName()
+	std::string GetComponentName()
 		Returns "PhreeqcRM".
 		
-	double BMI_GetCurrentTime()
+	double GetCurrentTime()
 		Returns current time that has been set by the user.
 		
-	double BMI_GetEndTime()
+	double GetEndTime()
 		Returns current time plus the time step.
 		
-	int BMI_GetInputItemCount()
+	int GetInputItemCount()
 		Returns the number of variables that it is possible to set
-		with BMI_SetValue.
+		with SetValue.
 		
-	std::vector<std::string> BMI_GetInputVarNames()
+	std::vector<std::string> GetInputVarNames()
 		Returns a list of the names of variables that can be set
-		with BMI_SetValue.
+		with SetValue.
 		
-	int BMI_GetOutputItemCount()
+	int GetOutputItemCount()
 		Returns the number of variables that it is possible to retrieve
-		with BMI_GetValue.
+		with GetValue.
 		
-	std::vector<std::string> BMI_GetOutputVarNames()
+	std::vector<std::string> GetOutputVarNames()
 		Returns a list of the names of variables that can be retrieved
-		with BMI_GetValue.
+		with GetValue.
 		
-	double BMI_GetTimeStep()
+	double GetTimeStep()
 		Returns the current time step that has been set by the user.
 		
-	std::string BMI_GetTimeUnits()
+	std::string GetTimeUnits()
 		Returns "seconds".
 		
-	void BMI_GetValue(std::string name, void* dest)
+	void GetValue(std::string name, void* dest)
 		Returns a value or vector of values for the variable identified by name
 		
-	void BMI_GetValuePtr(std::string name, void* dest)
+	void GetValuePtr(std::string name, void* dest)
 		Returns a pointer to current values of a variable. This method
 		is available for selected variables.
 		
-	int BMI_GetVarItemsize(std::string name)
+	int GetVarItemsize(std::string name)
 		Returns the number of bytes needed for one element of the variable
 		identified by name.
 		
-	int BMI_GetVarNbytes(std::string name)
+	int GetVarNbytes(std::string name)
 		Returns the total number of bytes neded to store the value or vector
 		of values identified by name.
 		
-	std::string BMI_GetVarType(std::string name)
+	std::string GetVarType(std::string name)
 		Returns the type of the variable identified by name: "int", "double", or
 		"string".
 		
-	std::string BMI_GetVarUnits(std::string name)	
+	std::string GetVarUnits(std::string name)	
 		Returns the units associated with the variable identified by name.
 		
-	void BMI_Initialize(std::string config_file)
+	void Initialize(std::string config_file)
 		Same as InitializeYAML discussed above.
 
-	void BMI_SetValue(std::string name, void* src)
+	void SetValue(std::string name, void* src)
 		Sets the value or vector of values for the variable identified by name.
 		
-	void BMI_Update(void)
+	void Update(void)
 		Calculates chemical reactions for a time step. It is equivalent to
 		the method RunCells. Equilibrium will be calculated between the solution 
 		and all equilibrium reactants (EQUILIBRIUM_PHASES, EXCHANGE, etc), and
 		KINETICS will be integrated for the time step.
 		
+	BMI is implemented in Fortran with USE BMIPhreeqcRM. Methods are nemed with a
+	prefix "bmif" and have an additional initial argument to identify the instance of
+	BMIPhreeqcRM that is being used. 
+		
   	-----------------
 	February 26, 2023
   	-----------------

From 2f8712a3c94ee3c5300befc90aeeac8462e6ba18 Mon Sep 17 00:00:00 2001
From: David Parkhurst <dlparkhurst@gmail.com>
Date: Wed, 19 Apr 2023 12:45:43 -0600
Subject: [PATCH 066/384] Tweaked RELEASE.TXT, fixed another GFW, this time
 redox.dat

---
 redox/redox.dat | 4 ++--
 1 file changed, 2 insertions(+), 2 deletions(-)

diff --git a/redox/redox.dat b/redox/redox.dat
index 794659a7..5147774a 100644
--- a/redox/redox.dat
+++ b/redox/redox.dat
@@ -23,8 +23,8 @@ SOLUTION_MASTER_SPECIES
     Cl            Cl-              0     Cl              35.453
     C             CO3-2            2     HCO3            12.0111
     C(4)          CO3-2            2     HCO3            12.0111
-    Methane       MethaneH4        0     MethaneH4       16.0143
-    Alkalinity    CO3-2            1     Ca0.5(CO3)0.5 50.05
+    Methane       MethaneH4        0     MethaneH4       12.0111
+    Alkalinity    CO3-2            1     Ca0.5(CO3)0.5   50.05
     Sulfate       SulfateO4-2      0     SulfateO4       32.064
     Sulfide       HSulfide-        1     Sulfide         32.064
     Nitrate       NitrateO3-       0     Nitrate         14.0067

From 71aeaa16d713781e31d696c1e56ff5870ca51b1f Mon Sep 17 00:00:00 2001
From: David Parkhurst <dlparkhurst@gmail.com>
Date: Wed, 19 Apr 2023 12:45:43 -0600
Subject: [PATCH 067/384] Tweaked RELEASE.TXT, fixed another GFW, this time
 redox.dat

---
 RELEASE.TXT | 4 ++--
 1 file changed, 2 insertions(+), 2 deletions(-)

diff --git a/RELEASE.TXT b/RELEASE.TXT
index b8b2fe3e..6f40c5dd 100644
--- a/RELEASE.TXT
+++ b/RELEASE.TXT
@@ -117,9 +117,9 @@ Version @PHREEQC_VER@: @PHREEQC_DATE@
   	-----------------
 	February 26, 2023
   	-----------------
-	PhreeqcRM: Added a BMI (Basic Model Interface) for C++. 
+	PhreeqcRM: Added a BMI (Basic Model Interface) for C++ and Fortran. 
 	The interface is a repackaging of the available methods of 
-	PhreeqcRM. All PhreeqcRM methods are available, in addition
+	PhreeqcRM. All PhreeqcRM methods are available in addition
 	to the BMI methods.
 	
 	New capabilities include (1) the capability to

From 91d35938de04f216499ceff49c1ac45549c224c9 Mon Sep 17 00:00:00 2001
From: David Parkhurst <dlparkhurst@gmail.com>
Date: Sat, 22 Apr 2023 16:14:01 -0600
Subject: [PATCH 068/384] working on SelectedOutput for BMI

---
 phreeqcpp/Phreeqc.h | 6 ++++++
 1 file changed, 6 insertions(+)

diff --git a/phreeqcpp/Phreeqc.h b/phreeqcpp/Phreeqc.h
index 9881c015..4173da56 100644
--- a/phreeqcpp/Phreeqc.h
+++ b/phreeqcpp/Phreeqc.h
@@ -1593,6 +1593,12 @@ protected:
 	int initial_solution_isotopes;
 	std::vector<class calculate_value*> calculate_value;
 	std::map<std::string, class calculate_value*> calculate_value_map;
+public:
+	std::map<std::string, class calculate_value*>&  GetCalculateValueMap() 
+	{
+		return this->calculate_value_map;
+	}
+protected:
 	std::vector<class isotope_ratio*> isotope_ratio;
 	std::map<std::string, class isotope_ratio*> isotope_ratio_map;
 	std::vector<class isotope_alpha*> isotope_alpha;

From f9d7fa2d92e20b208e1dafc7f3bf04ed33b19b2c Mon Sep 17 00:00:00 2001
From: David Parkhurst <dlparkhurst@gmail.com>
Date: Mon, 22 May 2023 11:36:02 -0600
Subject: [PATCH 069/384] Tony's changes May 5 and 7.

---
 Amm.dat     | 52 +++++++++++++++++++++++++++++-----------------------
 phreeqc.dat | 53 +++++++++++++++++++++++++++++------------------------
 pitzer.dat  |  5 +++--
 3 files changed, 61 insertions(+), 49 deletions(-)

diff --git a/Amm.dat b/Amm.dat
index a787308a..e40c6bb2 100644
--- a/Amm.dat
+++ b/Amm.dat
@@ -126,9 +126,9 @@ Cl- = Cl-
 	-viscosity   0  0  0  0  0  0  1 # the reference solute
 CO3-2 = CO3-2
 	-gamma	5.4	0
-        -dw	0.955e-9  27.4  13.7  94.1
-	-Vm  8.61  -10.26  -19.54  -0.150  4.63  0  3.32  0  -3.56e-2  0.770
-	-viscosity  0  0.289  3.70e-2  5e-5  -3.03e-2  2.013  -2.04
+        -dw	0.955e-9  28.9  14.3  98.1
+	-Vm  8.69  -10.2  -20.31  -0.131  4.65  0  3.75  0  -4.04e-2  0.678
+	-viscosity  0  0.301  4.12e-2  1.44e-3  1.41e-2  1.364  -2.00
 SO4-2 = SO4-2
 	-gamma	5.0	-0.04
 	-dw	1.07e-9  187  2.64  22.6
@@ -143,7 +143,7 @@ AmmH+ = AmmH+
 	-gamma	2.5	0
 	-dw	1.98e-9  312  0.95  4.53
 	-Vm  4.837  2.345  5.522  -2.88 1.096  3  -1.456  75.0  7.17e-3  1
-	-viscosity  7.25e-2  -0.142  1.97e-2  8.44e-3  3.92e-2  0.945
+	-viscosity  9.9e-2  -0.159  1.36e-2  6.51e-3  3.21e-2  0.972
 H3BO3 = H3BO3
 	-dw	1.1e-9
 	-Vm 7.0643  8.8547  3.5844  -3.1451 -.2000  # supcrt
@@ -190,7 +190,7 @@ Mtg = Mtg # CH4
 	-dw   1.85e-9
 	-Vm   9.01  -1.11  0  -1.85  -1.50 # Hnedkovsky et al., 1996, JCT 28, 125
 Ntg = Ntg # N2
-	-dw	 1.96e-9
+	-dw	 1.96e-9  -90 # Cadogan et al. 2014, JCED 59, 519
 	-Vm 7 # Pray et al., 1952, IEC 44. 1146
 H2Sg = H2Sg # H2S
 	-dw	 2.1e-9
@@ -222,18 +222,21 @@ CO3-2 + H+ = HCO3-
 	-delta_h -3.561	kcal
 	-analytic  107.8871  0.03252849  -5151.79  -38.92561  563713.9
 	-gamma	5.4      0
-	-dw	1.18e-9  -163  0.808  -3.18
-	-Vm  9.14  -1.64  -12.00  0  1.63  0  0  132  0  0.667
-	-viscosity  0  0.670  1.03e-2  0  0  0  1.082
+	-dw	1.18e-9  -182  0.351  -4.94
+	-Vm  9.03  -7.03e-2  -13.38  0  2.05  0  0  128  0  0.8242
+	-dw	1.18e-9  -182  0.351  -4.94
+	-viscosity  0  0.117  -2.91e-2  0  0  0  0.896
 CO3-2 + 2 H+ = CO2 + H2O
 	-log_k	16.681
 	-delta_h -5.738	kcal
 	-analytic	464.1965	0.09344813	-26986.16	-165.75951	2248628.9
-	-dw	 1.92e-9
+	-dw	 1.92e-9  -120 # TK dependence from Cadogan et al. 2014, , JCED 59, 519
 	-Vm   7.29  0.92  2.07  -1.23  -1.60 # McBride et al. 2015, JCED 60, 171
+	-gamma 0 0.066 # Rumpf et al. 1994, J. Sol. Chem. 23, 431
 2CO2 = (CO2)2 # activity correction for CO2 solubility at high P, T
 	-log_k -1.8
 	-analytical_expression  8.68  -0.0103  -2190
+	-dw	 1.92e-9  -120 # TK dependence from Cadogan et al. 2014, , JCED 59, 519
 	-Vm   14.58  1.84  4.14  -2.46  -3.20
 CO3-2 + 10 H+ + 8 e- = CH4 + 3 H2O
 	-log_k	41.071
@@ -265,6 +268,7 @@ HS- + H+ = H2S
         -Vm  1.39  28.3  0  -7.22  -0.59 # Hnedkovsky et al., 1996, JCT 28, 125
 2H2S = (H2S)2 # activity correction for H2S solubility at high P, T
 	-analytical_expression   10.227  -0.01384  -2200
+	-dw	 2.1e-9
 	-Vm   36.41  -71.95  0  0  2.58
 H2Sg = HSg- + H+
 	-log_k	-6.994
@@ -275,6 +279,7 @@ H2Sg = HSg- + H+
 	-Vm  5.0119  4.9799  3.4765  -2.9849  1.4410 # supcrt
 2H2Sg = (H2Sg)2 # activity correction for H2S solubility at high P, T
 	-analytical_expression   10.227  -0.01384  -2200
+	-dw	 2.1e-9
 	-Vm   36.41  -71.95  0  0  2.58
 NO3- + 2 H+ + 2 e- = NO2- + H2O
 	-log_k	28.570
@@ -285,7 +290,7 @@ NO3- + 2 H+ + 2 e- = NO2- + H2O
 2 NO3- + 12 H+ + 10 e- = N2 + 6 H2O
 	-log_k	207.08
 	-delta_h -312.130	kcal
-	-dw	 1.96e-9
+	-dw	 1.96e-9  -90 # Cadogan et al. 2014, JCED 59, 519	
 	-Vm 7 # Pray et al., 1952, IEC 44. 1146
 AmmH+ = Amm + H+
 	-log_k	-9.252
@@ -293,18 +298,18 @@ AmmH+ = Amm + H+
 	-analytic  0.6322  -0.001225  -2835.76
 	-dw	 2.28e-9
 	-Vm   6.69  2.8  3.58  -2.88  1.43
+	-viscosity  0.08  0  0  7.82e-3  -0.134  -0.986
 #NO3- + 10 H+ + 8 e- = AmmH+ + 3 H2O
 #	-log_k	119.077
 #	-delta_h -187.055	kcal
 #	-gamma	2.5	0
 #	-Vm  4.837  2.345  5.522  -2.88 1.096  3  -1.456  75.0  7.17e-3  1
 AmmH+ + SO4-2 = AmmHSO4-
-        -log_k  1.1
-        -delta_h  -0.47 kcal
-        -gamma  0  0
-        -Vm   13.69  0  -33.54  0  0  0  11.99  0  -0.134  1
-        -dw 7.46e-10
-        -viscosity  -0.109  0.242  1.218e-3  -3.14e-2  8.9e-3  1.631  0.255
+        -log_k  1.11;  -delta_h  13.2 kcal
+        -gamma  5  -0.163
+        -Vm  13.56  0  -31.15  0  0  0  11.20  0  -0.1287  1
+        -dw  1.1e-9  400  1.85  200
+        -viscosity  0.262  0  0  9.49e-2  3.81e-2  0.438  0.507
 H3BO3 = H2BO3- + H+
 	-log_k	-9.24
 	-delta_h 3.224	kcal
@@ -432,18 +437,19 @@ Mg+2 + F- = MgF+
 	-Vm  .6494  -6.1958  8.1852  -2.5229  .9706 4.5 # supcrt
 Na+ + OH- = NaOH
 	-log_k	-10 # remove this complex
-# Na+ + CO3-2 = NaCO3- # the HCO3- and CO3-2 cmplxs are not necessary for the SC
+# Na+ + CO3-2 = NaCO3- # the CO3-2 cmplx is not necessary for the SC
 	# -log_k	1.27
 	# -delta_h 8.91 kcal
 	# -dw  1.2e-9  -400  1e-10  1e-10
 	# -Vm  3.812  0.196  20.0  -9.60  3.02  1e-5  2.65  0  2.54e-2  1
 	# -viscosity  0.104  -1.65  0.169  8.66e-2  2.60e-2  1.76  -0.90
-# Na+ + HCO3- = NaHCO3
-	# -log_k  0.14
-	# -delta_h  -6.71 kcal
-	# -dw 6.73e-10  -400  1e-10  1e-10
-	# -Vm   6.22
-	# -viscosity  -0.026  0  0  -0.182  0  3
+Na+ + HCO3- = NaHCO3
+	-log_k  -0.18; -delta_h  27 kJ
+        -analytical_expression  0.1  -6.111e-3  -1600  2.794 # optimized with data in Appelo, 2015, Appl. Geochem. 55, 62�71.
+        -gamma  0  0.23
+	-dw  6.73e-10  -400  1e-10  1e-10
+	-Vm  9  -6
+	-viscosity  0  0  0  0.1  3e-2
 Na+ + SO4-2 = NaSO4-
         -log_k   0.6; -delta_h -14.4 kJ
         -analytical_expression  -7.99  1.637e-2  0  0  3.29e5 # mirabilite/thenardite solubilities, 0 - 200 oC
diff --git a/phreeqc.dat b/phreeqc.dat
index aec087ef..65c1656f 100644
--- a/phreeqc.dat
+++ b/phreeqc.dat
@@ -126,9 +126,9 @@ Cl- = Cl-
 	-viscosity   0  0  0  0  0  0  1 # the reference solute
 CO3-2 = CO3-2
 	-gamma	5.4	0
-        -dw	0.955e-9  27.4  13.7  94.1
-	-Vm  8.61  -10.26  -19.54  -0.150  4.63  0  3.32  0  -3.56e-2  0.770
-	-viscosity  0  0.289  3.70e-2  5e-5  -3.03e-2  2.013  -2.04
+        -dw	0.955e-9  28.9  14.3  98.1
+	-Vm  8.69  -10.2  -20.31  -0.131  4.65  0  3.75  0  -4.04e-2  0.678
+	-viscosity  0  0.301  4.12e-2  1.44e-3  1.41e-2  1.364  -2.00
 SO4-2 = SO4-2
 	-gamma	5.0	-0.04
 	-dw	1.07e-9  187  2.64  22.6
@@ -143,7 +143,7 @@ NO3- = NO3-
 #	-gamma	2.5	0
 #	-dw	1.98e-9  312  0.95  4.53
 #	-Vm  4.837  2.345  5.522  -2.88 1.096  3  -1.456  75.0  7.17e-3  1
-#	-viscosity  7.25e-2  -0.142  1.97e-2  8.44e-3  3.92e-2  0.945
+#	-viscosity  9.9e-2  -0.159  1.36e-2  6.51e-3  3.21e-2  0.972
 H3BO3 = H3BO3
 	-dw	1.1e-9
 	-Vm 7.0643  8.8547  3.5844  -3.1451 -.2000  # supcrt
@@ -190,7 +190,7 @@ Mtg = Mtg # CH4
 	-dw   1.85e-9
 	-Vm   9.01  -1.11  0  -1.85  -1.50 # Hnedkovsky et al., 1996, JCT 28, 125
 Ntg = Ntg # N2
-	-dw	 1.96e-9
+	-dw	 1.96e-9  -90 # Cadogan et al. 2014, JCED 59, 519
 	-Vm 7 # Pray et al., 1952, IEC 44. 1146
 H2Sg = H2Sg # H2S
 	-dw	 2.1e-9
@@ -222,18 +222,20 @@ CO3-2 + H+ = HCO3-
 	-delta_h -3.561	kcal
 	-analytic  107.8871  0.03252849  -5151.79  -38.92561  563713.9
 	-gamma	5.4      0
-	-dw	1.18e-9  -163  0.808  -3.18
-	-Vm  9.14  -1.64  -12.00  0  1.63  0  0  132  0  0.667
-	-viscosity  0  0.670  1.03e-2  0  0  0  1.082
+	-dw	1.18e-9  -182  0.351  -4.94
+	-Vm  9.03  -7.03e-2  -13.38  0  2.05  0  0  128  0  0.8242
+	-viscosity  0  0.117  -2.91e-2  0  0  0  0.896
 CO3-2 + 2 H+ = CO2 + H2O
 	-log_k	16.681
 	-delta_h -5.738	kcal
 	-analytic	464.1965	0.09344813	-26986.16	-165.75951	2248628.9
-	-dw	 1.92e-9
+	-dw	 1.92e-9  -120 # TK dependence from Cadogan et al. 2014, , JCED 59, 519
 	-Vm   7.29  0.92  2.07  -1.23  -1.60 # McBride et al. 2015, JCED 60, 171
+	-gamma 0 0.066 # Rumpf et al. 1994, J. Sol. Chem. 23, 431
 2CO2 = (CO2)2 # activity correction for CO2 solubility at high P, T
 	-log_k -1.8
 	-analytical_expression  8.68  -0.0103  -2190
+	-dw	 1.92e-9  -120 # TK dependence from Cadogan et al. 2014, , JCED 59, 519
 	-Vm   14.58  1.84  4.14  -2.46  -3.20
 CO3-2 + 10 H+ + 8 e- = CH4 + 3 H2O
 	-log_k	41.071
@@ -265,6 +267,7 @@ HS- + H+ = H2S
         -Vm  1.39  28.3  0  -7.22  -0.59 # Hnedkovsky et al., 1996, JCT 28, 125
 2H2S = (H2S)2 # activity correction for H2S solubility at high P, T
 	-analytical_expression   10.227  -0.01384  -2200
+	-dw	 2.1e-9
 	-Vm   36.41  -71.95  0  0  2.58
 H2Sg = HSg- + H+
 	-log_k	-6.994
@@ -275,6 +278,7 @@ H2Sg = HSg- + H+
 	-Vm  5.0119  4.9799  3.4765  -2.9849  1.4410 # supcrt
 2H2Sg = (H2Sg)2 # activity correction for H2S solubility at high P, T
 	-analytical_expression   10.227  -0.01384  -2200
+	-dw	 2.1e-9
 	-Vm   36.41  -71.95  0  0  2.58
 NO3- + 2 H+ + 2 e- = NO2- + H2O
 	-log_k	28.570
@@ -285,7 +289,7 @@ NO3- + 2 H+ + 2 e- = NO2- + H2O
 2 NO3- + 12 H+ + 10 e- = N2 + 6 H2O
 	-log_k	207.08
 	-delta_h -312.130	kcal
-	-dw	 1.96e-9
+	-dw	 1.96e-9  -90 # Cadogan et al. 2014, JCED 59, 519	
 	-Vm 7 # Pray et al., 1952, IEC 44. 1146
 #AmmH+ = Amm + H+
 NO3- + 10 H+ + 8 e- = NH4+ + 3 H2O
@@ -294,7 +298,7 @@ NO3- + 10 H+ + 8 e- = NH4+ + 3 H2O
 	-gamma	2.5	0
 	-dw	1.98e-9  312  0.95  4.53
 	-Vm  4.837  2.345  5.522  -2.88 1.096  3  -1.456  75.0  7.17e-3  1
-	-viscosity  7.25e-2  -0.142  1.97e-2  8.44e-3  3.92e-2  0.945
+	-viscosity  9.9e-2  -0.159  1.36e-2  6.51e-3  3.21e-2  0.972
 
 NH4+ = NH3 + H+
 	-log_k	-9.252
@@ -302,6 +306,7 @@ NH4+ = NH3 + H+
 	-analytic  0.6322  -0.001225  -2835.76
 	-dw	 2.28e-9
 	-Vm   6.69  2.8  3.58  -2.88  1.43
+	-viscosity  0.08  0  0  7.82e-3  -0.134  -0.986
 #NO3- + 10 H+ + 8 e- = AmmH+ + 3 H2O
 #	-log_k	119.077
 #	-delta_h -187.055	kcal
@@ -309,12 +314,11 @@ NH4+ = NH3 + H+
 #	-Vm  4.837  2.345  5.522  -2.88 1.096  3  -1.456  75.0  7.17e-3  1
 #AmmH+ + SO4-2 = AmmHSO4-
 NH4+ + SO4-2 = NH4SO4-
-        -log_k  1.1
-        -delta_h  -0.47 kcal
-        -gamma  0  0
-        -Vm   13.69  0  -33.54  0  0  0  11.99  0  -0.134  1
-        -dw 7.46e-10
-        -viscosity  -0.109  0.242  1.218e-3  -3.14e-2  8.9e-3  1.631  0.255
+        -log_k  1.11;  -delta_h  13.2 kcal
+        -gamma  5  -0.163
+        -Vm  13.56  0  -31.15  0  0  0  11.20  0  -0.1287  1
+        -dw  1.1e-9  400  1.85  200
+        -viscosity  0.262  0  0  9.49e-2  3.81e-2  0.438  0.507
 H3BO3 = H2BO3- + H+
 	-log_k	-9.24
 	-delta_h 3.224	kcal
@@ -442,18 +446,19 @@ Mg+2 + F- = MgF+
 	-Vm  .6494  -6.1958  8.1852  -2.5229  .9706 4.5 # supcrt
 Na+ + OH- = NaOH
 	-log_k	-10 # remove this complex
-# Na+ + CO3-2 = NaCO3- # the HCO3- and CO3-2 cmplxs are not necessary for the SC
+# Na+ + CO3-2 = NaCO3- # the CO3-2 cmplx is not necessary for the SC
 	# -log_k	1.27
 	# -delta_h 8.91 kcal
 	# -dw  1.2e-9  -400  1e-10  1e-10
 	# -Vm  3.812  0.196  20.0  -9.60  3.02  1e-5  2.65  0  2.54e-2  1
 	# -viscosity  0.104  -1.65  0.169  8.66e-2  2.60e-2  1.76  -0.90
-# Na+ + HCO3- = NaHCO3
-	# -log_k  0.14
-	# -delta_h  -6.71 kcal
-	# -dw 6.73e-10  -400  1e-10  1e-10
-	# -Vm   6.22
-	# -viscosity  -0.026  0  0  -0.182  0  3
+Na+ + HCO3- = NaHCO3
+	-log_k  -0.18; -delta_h  27 kJ
+        -analytical_expression  0.1  -6.111e-3  -1600  2.794 # optimized with data in Appelo, 2015, Appl. Geochem. 55, 62�71.
+        -gamma  0  0.23
+	-dw  6.73e-10  -400  1e-10  1e-10
+	-Vm  9  -6
+	-viscosity  0  0  0  0.1  3e-2
 Na+ + SO4-2 = NaSO4-
         -log_k   0.6; -delta_h -14.4 kJ
         -analytical_expression  -7.99  1.637e-2  0  0  3.29e5 # mirabilite/thenardite solubilities, 0 - 200 oC
diff --git a/pitzer.dat b/pitzer.dat
index abb32e6d..69274d1d 100644
--- a/pitzer.dat
+++ b/pitzer.dat
@@ -110,7 +110,7 @@ Mtg = Mtg # CH4
 	-dw   1.85e-9
 	-Vm   9.01  -1.11  0  -1.85  -1.50 # Hnedkovsky et al., 1996, JCT 28, 125
 Ntg = Ntg # N2
-	-dw	 1.96e-9
+	-dw   1.96e-9  -90 # Cadogan et al. 2014, JCED 59, 519
 	-Vm 7 # Pray et al., 1952, IEC 44. 1146
 H2Sg = H2Sg # H2S
 	-dw	 2.1e-9
@@ -132,7 +132,7 @@ CO3-2 + 2 H+ = CO2 + H2O
 	log_k	   16.6767
 	delta_h	 -5.738  kcal
 	-analytic    464.1965    0.09344813  -26986.16	-165.75951   2248628.9
-	-dw	 1.92e-9
+	-dw	 1.92e-9  -120 # TK dependence from Cadogan et al. 2014, , JCED 59, 519
 	-Vm   7.29  0.92  2.07  -1.23  -1.60 # McBride et al. 2015, JCED 60, 171
 SO4-2 + H+ = HSO4-
 	log_k	   1.979
@@ -148,6 +148,7 @@ H2Sg = HSg- + H+
 	-Vm 5.0119   4.9799   3.4765   -2.9849 1.4410 # supcrt
 2H2Sg = (H2Sg)2 # activity correction for H2S solubility at high P, T
         -analytical   10.227  -0.01384  -2200
+	-dw	 2.1e-9
 	-Vm   36.41  -71.95  0  0  2.58
 B(OH)3 + H2O = B(OH)4- + H+
 	log_k	   -9.239

From 8cd33873638c9f2d0c46cef4c0b2b8e80af07506 Mon Sep 17 00:00:00 2001
From: David Parkhurst <dlparkhurst@gmail.com>
Date: Mon, 22 May 2023 11:36:02 -0600
Subject: [PATCH 070/384] Tony's changes May 5 and 7.

---
 RELEASE.TXT | 149 ++++++++++++++++++++++++++++++++++++++++++++++++++++
 1 file changed, 149 insertions(+)

diff --git a/RELEASE.TXT b/RELEASE.TXT
index 6f40c5dd..880a075b 100644
--- a/RELEASE.TXT
+++ b/RELEASE.TXT
@@ -1,5 +1,154 @@
 Version @PHREEQC_VER@: @PHREEQC_DATE@
 
+  	-----------------
+	May 22, 2023
+  	-----------------
+	PHREEQC: (See https://hydrochemistry.eu/ph3/release.html for html version of changes.)
+	Added Basic function f_visc("H+") that returns the fractional contribution of a species to 
+	viscosity of the solution when parameters are defined for the species with -viscosity. 
+	Actually, it gives the contribution of the species to the B and D terms in the Jones-Dole 
+	eqution, assuming that the A term is small. The fractional contribution can be negative, for 
+	example f_visc("K+") is usually smaller than zero.
+
+	Bug-fix: When -Vm parameters of SOLUTION_SPECIES were read after -viscosity parameters, the 
+	first viscosity parameter was set to 0.
+
+	Defined -analytical_expression and -gamma for Na2SO4, K2SO4 and MgSO4 and Mg(SO4)22- species in 
+	PHREEQC.dat, fitting the activities from pitzer.dat from 0 - 200 �C, and the solubilities of 
+	mirabilite/thenardite (Na2SO4), arcanite (K2SO4), and epsomite, hexahydrite, kieserite (MgSO4 
+	and new species Mg(SO4)22-). The parameters for calculating the apparent volume (-Vm) and the 
+	diffusion coefficients (-Dw) of the species were adapted using measured data of density and 
+	conductance (SC).
+
+	Removed the NaCO3- species in PHREEQC.dat since they are not necessary for the calculation of 
+	the specific conductance (SC) and their origin is unknown. Defined parameters in the 
+	-analytical_expression, -gamma, -dw, -Vm and -viscosity for the NaHCO3 species in PHREEQC.dat, 
+	using the data in Appelo, 2015, Appl. Geochem. 55, 62-71. (These data were used for defining 
+	interaction parameters in pitzer.dat.) The parameters for the apparent volume (-Vm), the 
+	diffusion coefficient (-Dw) and the viscosity of CO32- and HCO3- were adapted using measured 
+	data of density, conductance and viscosity of binary solutions.
+
+	The viscosity of the solution at P, T is now calculated and printed in the output file, and can 
+	be retrieved in Basic programs with the function viscos (in previous versions, viscos returned 
+	the viscosity of pure water at P, T).
+
+	The calculation uses a modified Jones-Dole equation which sums the contributions of individual 
+	solutes:
+
+		eta / eta0 = 1 + A sqrt(0.5 sum(zi*mi)) + sum fan (Bi*mi + Di*mi*ni),
+		
+	where eta is the viscosity of the solution (mPa s), eta0 is viscosity of pure water at the 
+	temperature and pressure of the solution, mi is the molality of species i, made dimensionless 
+	by dividing by 1 molal, and zi is the absolute charge number. A is derived from Debye-H�ckel 
+	theory, and fan, B, D and n are coefficients that incorporate volume, ionic strength and 
+	temperature effects. The coefficients are:
+
+		B = b0 + b1 exp(-b2 tC)
+		
+	where b0, b1, and b2 are coefficients, and tC is the temperature in �C. The temperature is 
+	limited to 200�C.
+
+		fan = (2 - tan * Van / VCl-)
+		
+	for anions, with tan a coefficient and Van the P, T and I dependent, apparent volume of the 
+	anion relative to the one of Cl-, which is used as reference species. For cations, fan = 1 
+	and tan need not be defined.
+
+		D = d1 exp(-d2 tC)
+	where d1 and d2 are coefficients.
+
+		n = ((1 + fI)^d3 + ((zi^2 + zi) / 2 * mi)^d3 / (2 + fI)
+		
+	where fI averages ionic strength effects and d3 is a parameter.
+	The coefficients are fitted on measured viscosities of binary solutions and entered 
+	with item -viscosity under keyword SOLUTION_SPECIES, for example for H+:
+
+		  SOLUTION_SPECIES
+		  H+ = H+
+		  -viscosity 9.35e-2 -8.31e-2 2.487e-2 4.49e-4 2.01e-2 1.570    0
+		  #           b0       b1       b2      d1       d2      d3     tan
+		  
+	When the solute concentrations are seawater-like or higher, the viscosity is different 
+	from pure water (see figure at). To obtain a valid model for natural waters with phreeqc.dat, 
+	the complexes of SO42- with the major cations were redefined, as noted above.
+	The A parameter in the Jones-Dole equation needs temperature dependent diffusion coefficients of the species, and therefore the parameters for calculating the I and T dependency of the diffusion coefficients (-dw parameters of SOLUTION_SPECIES) were refitted for SO42- and CO32- species.
+	Example files are in c:\phreeqc\viscosity. 	
+
+	Implicit calculations with option -fix_current will now account for changing concentrations in 
+	the boundary solutions of the column.
+
+	Activated the print of statements defined in USER_PRINT when the initial EXCHANGE, SURFACE and 
+	GAS_PHASE are calculated.
+
+	Changed the dw_t parameter for CO3-2 to 30 (was 0) and for HCO3- to -150 (was 0) to better fit 
+	McCleskey's data
+
+	Bug fix: removed the factor (TK / 298.15) from the calculation of the temperature dependence of 
+	the diffusion coefficient. For an example, see the calculation of Dw(TK) of H+ in the next 
+	paragraph.
+
+	Bug fixes in printing/punching of diffusion coefficients with diff_c and setdiff_c: the numbers 
+	are now corrected for I and T effects when the appropriate factors are defined in keyword 
+	SOLUTION_SPECIES, item -dw. For example:
+
+	H+ = H+
+		-gamma 9.0 0
+		-dw 9.31e-9 1000 0.46 1e-10 # The dw parameters are defined in Appelo, 2017, CCR 101, 102-113.
+
+	It will set Dw(TK) = 9.31e-9 * exp(1000 / TK - 1000 / 298.15) * viscos_0_25 / viscos_0_tc
+	and Dw(I) = Dw(TK) * exp(-0.46 * DH_A * |zi| * I 0.5 / (1 + DH_B * I 0.5 * 1e-10 / (1 + I 0.75))),
+
+	where viscos_0_25 is the viscosity of pure water at 25 �C, viscos_0_tc is the viscosity of pure 
+	water at the temperature of the solution. DH_A and DH_B are Debye-H�ckel parameters, 
+	retrievable with PHREEQC Basic.
+
+
+	The temperature correction is always applied in multicomponent, diffusive transport and for 
+	calculating the viscosity.
+
+	The ionic strength correction is for electromigration calculations (Appelo, 2017, CCR 101, 102). The correction is applied when the option is set true in TRANSPORT, item -multi_D:
+		-multi_d true 1e-9 0.3 0.05 1.0 true # multicomponent diffusion
+		
+	# true/false, default tracer diffusion coefficient (Dw = 1e-9 m2/s) in water at 25 �C (used in 
+	case -dw is not defined for a species), porosity (por = 0.3), limiting porosity (0.05) below 
+	which diffusion stops, exponent n (1.0) used in calculating the porewater diffusion coefficient 
+	Dp = Dw * por^n, true/false: correct Dw for ionic strength (false by default). 
+
+  	-----------------
+	May 19, 2023
+  	-----------------
+	PhreeqcRM:
+	Renamed GetDensity and related functions to GetDensityCalculated.
+	Renamed SetDensity and related functions to SetDensityUser.
+	
+	Density is used to convert user-model concentrations to module solution definitions only if the
+	units of the user-model concentrations are specified to be parts per million. The density specified by 
+	SetDensityUser is used by SetConcentrations to convert from per kg of solution to 
+	per L of solution. For GetConcentrations, two options are available to convert from module solutions 
+	to user-model concentrations, depending on the value used for the method SetUseSolutionDensityVolume: 
+	(1) the module-calculated density is used to convert from the calculated volume of solution
+	to the mass (kg) of solution, or (2) the user-specified value of density is used to make the conversion.
+	Again, density is only used if the user-model concentration units are ppm.
+	
+	The change in method names is intended to emphasize the difference between the user-specified densities
+	and the module-calculated densities. 
+	
+	Renamed GetSaturation and related functions to GetSaturationCalculated.
+	Renamed SetSaturation and related functions to SetSaturationUser.
+	
+	The values specified by SetSaturation are used to convert user-model concentrations to module solution definitions.
+	For SetConcentrations, the volume of solution is calculated to be the user-specified saturation * porosity * 
+	representative volume. For GetConcentrations, two options are available to determine the solution volume, depending 
+	on the value specified for SetUseSolutionDensityVolume: (1) the solution volume is calculated by the reaction module 
+	and used to convert to user-model concentrations, or (2) the solution volume is again calculated by 
+	user-specified saturation * porosity * representative volume, and those values are used to convert to user-model
+	concentrations. In either case, the values returned by GetSaturationCalculated are the calculated solution volume divided
+	by (porosity * representative volume).
+		
+	The change in method names is intended to emphasize the difference between the user-specified saturations and 
+	and the module-calculated saturations.
+	
+	
   	-----------------
 	April 16, 2023
   	-----------------

From 8a1e3f97118cf39d63ed4e6bcb9ee07ef30075b9 Mon Sep 17 00:00:00 2001
From: "Charlton, Scott R" <charlton@usgs.gov>
Date: Thu, 25 May 2023 20:24:19 -0600
Subject: [PATCH 071/384] Added sleeps after curl -X POST

---
 .gitlab-ci.yml                  | 3 +++
 phreeqcpp/.gitlab-ci.yml        | 2 ++
 phreeqcpp/common/.gitlab-ci.yml | 2 ++
 3 files changed, 7 insertions(+)

diff --git a/.gitlab-ci.yml b/.gitlab-ci.yml
index 436f26da..ec6bb5c9 100644
--- a/.gitlab-ci.yml
+++ b/.gitlab-ci.yml
@@ -116,10 +116,13 @@ trigger-downstream:
   script:
     - echo triggering iphreeqc
     - curl -X POST -F token=${IPHREEQC_TRIGGER} -F ref=master https://code.chs.usgs.gov/api/v4/projects/${IPHREEQC_ID}/trigger/pipeline
+    - sleep 180
     - echo triggering iphreeqccom
     - curl -X POST -F token=${IPHREEQCCOM_TRIGGER} -F ref=master https://code.chs.usgs.gov/api/v4/projects/${IPHREEQCCOM_ID}/trigger/pipeline
+    - sleep 120
     - echo triggering phreeqcrm-src
     - curl -X POST -F token=${PHREEQCRM_SRC_TRIGGER} -F ref=master https://code.chs.usgs.gov/api/v4/projects/${PHREEQCRM_SRC_ID}/trigger/pipeline
+    - sleep 120
 
   ## Upstream Projects
   ## phreeqc3-src https://code.chs.usgs.gov/coupled/subtrees/phreeqc3-src
diff --git a/phreeqcpp/.gitlab-ci.yml b/phreeqcpp/.gitlab-ci.yml
index dd622b85..542d5f8b 100644
--- a/phreeqcpp/.gitlab-ci.yml
+++ b/phreeqcpp/.gitlab-ci.yml
@@ -106,8 +106,10 @@ trigger-downstream:
   script:
     - echo triggering iphreeqc-src
     - curl -X POST -F token=${IPHREEQC_SRC_TRIGGER} -F ref=master https://code.chs.usgs.gov/api/v4/projects/${IPHREEQC_SRC_ID}/trigger/pipeline
+    - sleep 120
     - echo triggering phreeqc3
     - curl -X POST -F token=${PHREEQC3_TRIGGER} -F ref=master https://code.chs.usgs.gov/api/v4/projects/${PHREEQC3_ID}/trigger/pipeline
+    - sleep 360
 
   ## Upstream Projects
   ## phreeqc3-src-common https://code.chs.usgs.gov/coupled/subtrees/phreeqc3-src-common
diff --git a/phreeqcpp/common/.gitlab-ci.yml b/phreeqcpp/common/.gitlab-ci.yml
index 6487156b..484920a0 100644
--- a/phreeqcpp/common/.gitlab-ci.yml
+++ b/phreeqcpp/common/.gitlab-ci.yml
@@ -39,8 +39,10 @@ trigger-downstream:
   script:
     - echo triggering phreeqc3-src
     - curl -X POST -F token=${PHREEQC3_SRC_TRIGGER} -F ref=master https://code.chs.usgs.gov/api/v4/projects/${PHREEQC3_SRC_ID}/trigger/pipeline
+    - sleep 120
     - echo triggering wphast
     - curl -X POST -F token=${WPHAST_TRIGGER} -F ref=master https://code.chs.usgs.gov/api/v4/projects/${WPHAST_ID}/trigger/pipeline
+    - sleep 180
 
   ## Upstream Projects
   ## none

From 64d92a5a0bca60518e33cdec704fa47945796166 Mon Sep 17 00:00:00 2001
From: "Charlton, Scott R" <charlton@usgs.gov>
Date: Thu, 25 May 2023 20:24:19 -0600
Subject: [PATCH 072/384] Added sleeps after curl -X POST

---
 .gitlab-ci.yml | 5 +++++
 1 file changed, 5 insertions(+)

diff --git a/.gitlab-ci.yml b/.gitlab-ci.yml
index a1598b4f..4a67a46b 100644
--- a/.gitlab-ci.yml
+++ b/.gitlab-ci.yml
@@ -42,14 +42,19 @@ trigger-downstream:
   script:
     - echo triggering iphreeqc
     - curl -X POST -F token=${IPHREEQC_TRIGGER} -F ref=master https://code.chs.usgs.gov/api/v4/projects/${IPHREEQC_ID}/trigger/pipeline
+    - sleep 180
     - echo triggering iphreeqccom
     - curl -X POST -F token=${IPHREEQCCOM_TRIGGER} -F ref=master https://code.chs.usgs.gov/api/v4/projects/${IPHREEQCCOM_ID}/trigger/pipeline
+    - sleep 120
     - echo triggering phreeqcrm
     - curl -X POST -F token=${PHREEQCRM_TRIGGER} -F ref=master https://code.chs.usgs.gov/api/v4/projects/${PHREEQCRM_ID}/trigger/pipeline
+    - sleep 120
     - echo triggering phreeqc3
     - curl -X POST -F token=${PHREEQC3_TRIGGER} -F ref=master https://code.chs.usgs.gov/api/v4/projects/${PHREEQC3_ID}/trigger/pipeline
+    - sleep 360
     - echo triggering wphast
     - curl -X POST -F token=${WPHAST_TRIGGER} -F ref=master https://code.chs.usgs.gov/api/v4/projects/${WPHAST_ID}/trigger/pipeline
+    - sleep 180
 
   ## Upstream Projects
   ## none

From 35dec7bafcb86c2fb40acc463c51be5af1af21b4 Mon Sep 17 00:00:00 2001
From: Darth Vader <darth@empire.com>
Date: Fri, 26 May 2023 02:32:21 +0000
Subject: [PATCH 073/384] Squashed 'phreeqcpp/' changes from e7c12e1..b12de1f

b12de1f Added sleeps after curl -X POST
fb55642 working on SelectedOutput for BMI
a050758 Closes #48 -- Illegal character encoding in string literal (#49)

git-subtree-dir: phreeqcpp
git-subtree-split: b12de1f7f0eadb7b6153bffca9d0412801d2e132
---
 .gitlab-ci.yml           |  2 ++
 Phreeqc.h                |  6 ++++++
 common/.gitlab-ci.yml    |  2 ++
 encode_as_utf8.sh        |  6 ++++++
 encode_as_windows1252.sh |  7 +++++++
 print.cpp                | 37 ++++++++++++++++++-------------------
 6 files changed, 41 insertions(+), 19 deletions(-)
 create mode 100755 encode_as_utf8.sh
 create mode 100755 encode_as_windows1252.sh

diff --git a/.gitlab-ci.yml b/.gitlab-ci.yml
index dd622b85..542d5f8b 100644
--- a/.gitlab-ci.yml
+++ b/.gitlab-ci.yml
@@ -106,8 +106,10 @@ trigger-downstream:
   script:
     - echo triggering iphreeqc-src
     - curl -X POST -F token=${IPHREEQC_SRC_TRIGGER} -F ref=master https://code.chs.usgs.gov/api/v4/projects/${IPHREEQC_SRC_ID}/trigger/pipeline
+    - sleep 120
     - echo triggering phreeqc3
     - curl -X POST -F token=${PHREEQC3_TRIGGER} -F ref=master https://code.chs.usgs.gov/api/v4/projects/${PHREEQC3_ID}/trigger/pipeline
+    - sleep 360
 
   ## Upstream Projects
   ## phreeqc3-src-common https://code.chs.usgs.gov/coupled/subtrees/phreeqc3-src-common
diff --git a/Phreeqc.h b/Phreeqc.h
index 9881c015..4173da56 100644
--- a/Phreeqc.h
+++ b/Phreeqc.h
@@ -1593,6 +1593,12 @@ protected:
 	int initial_solution_isotopes;
 	std::vector<class calculate_value*> calculate_value;
 	std::map<std::string, class calculate_value*> calculate_value_map;
+public:
+	std::map<std::string, class calculate_value*>&  GetCalculateValueMap() 
+	{
+		return this->calculate_value_map;
+	}
+protected:
 	std::vector<class isotope_ratio*> isotope_ratio;
 	std::map<std::string, class isotope_ratio*> isotope_ratio_map;
 	std::vector<class isotope_alpha*> isotope_alpha;
diff --git a/common/.gitlab-ci.yml b/common/.gitlab-ci.yml
index 6487156b..484920a0 100644
--- a/common/.gitlab-ci.yml
+++ b/common/.gitlab-ci.yml
@@ -39,8 +39,10 @@ trigger-downstream:
   script:
     - echo triggering phreeqc3-src
     - curl -X POST -F token=${PHREEQC3_SRC_TRIGGER} -F ref=master https://code.chs.usgs.gov/api/v4/projects/${PHREEQC3_SRC_ID}/trigger/pipeline
+    - sleep 120
     - echo triggering wphast
     - curl -X POST -F token=${WPHAST_TRIGGER} -F ref=master https://code.chs.usgs.gov/api/v4/projects/${WPHAST_ID}/trigger/pipeline
+    - sleep 180
 
   ## Upstream Projects
   ## none
diff --git a/encode_as_utf8.sh b/encode_as_utf8.sh
new file mode 100755
index 00000000..7894d1e8
--- /dev/null
+++ b/encode_as_utf8.sh
@@ -0,0 +1,6 @@
+#!/bin/sh
+# see https://en.wikipedia.org/wiki/Windows-1252
+iconv --to-code=UTF-8 --from-code=WINDOWS-1252 print.cpp > print.utf-8.cpp
+if grep -q '^// -\*- coding: windows-1252 -\*-$' print.utf-8.cpp; then
+  sed -i '1d' print.utf-8.cpp
+fi
diff --git a/encode_as_windows1252.sh b/encode_as_windows1252.sh
new file mode 100755
index 00000000..cdc6b675
--- /dev/null
+++ b/encode_as_windows1252.sh
@@ -0,0 +1,7 @@
+#!/bin/sh
+# see https://en.wikipedia.org/wiki/Windows-1252
+# and https://en.wikipedia.org/wiki/ISO/IEC_8859
+iconv --to-code=WINDOWS-1252 --from-code=UTF-8 print.cpp > print.windows-1252.cpp
+grep -q '^// -\*- coding: windows-1252 -\*-$' print.windows-1252.cpp \
+  || echo '// -*- coding: windows-1252 -*-' | cat - print.windows-1252.cpp > print.tmp.cpp \
+  && mv print.tmp.cpp print.windows-1252.cpp
\ No newline at end of file
diff --git a/print.cpp b/print.cpp
index e32714e9..f93d8299 100644
--- a/print.cpp
+++ b/print.cpp
@@ -1,4 +1,3 @@
-// -*- coding: windows-1252 -*-
 #include "Utils.h"
 #include "Phreeqc.h"
 #include "phqalloc.h"
@@ -1462,7 +1461,7 @@ print_species(void)
 			   "Molality", "Activity", "Molality", "Activity", "Gamma", "cm3/mol"));
 #else
 	output_msg(sformatf("   %-13s%12s%12s%10s%10s%10s%11s\n\n", "Species",
-			   "Molality", "Activity", "Molality", "Activity", "Gamma", "cm�/mol"));
+			   "Molality", "Activity", "Molality", "Activity", "Gamma", "cm³/mol"));
 #endif
 /*
  *   Print list of species
@@ -1630,7 +1629,7 @@ print_surface(void)
 #ifdef NO_UTF8_ENCODING
 				output_msg(sformatf("\t%11.3e  sigma, C/m2\n",
 #else
-				output_msg(sformatf("\t%11.3e  sigma, C/m�\n",
+				output_msg(sformatf("\t%11.3e  sigma, C/m²\n",
 #endif
 						   (double) (charge * F_C_MOL /
 									 (charge_ptr->Get_specific_area() *
@@ -1641,7 +1640,7 @@ print_surface(void)
 #ifdef NO_UTF8_ENCODING
 				output_msg(sformatf("\tundefined  sigma, C/m2\n"));
 #else
-				output_msg(sformatf("\tundefined  sigma, C/m�\n"));
+				output_msg(sformatf("\tundefined  sigma, C/m²\n"));
 #endif
 			}
 			if (use.Get_surface_ptr()->Get_type() == cxxSurface::CCM)
@@ -1663,7 +1662,7 @@ print_surface(void)
 #ifdef NO_UTF8_ENCODING
 						   "\t%11.3e  specific area, m2/mol %s\n",
 #else
-						   "\t%11.3e  specific area, m�/mol %s\n",
+						   "\t%11.3e  specific area, m²/mol %s\n",
 #endif
 						   (double) charge_ptr->Get_specific_area(),
 						   comp_ptr->Get_phase_name().c_str()));
@@ -1671,7 +1670,7 @@ print_surface(void)
 #ifdef NO_UTF8_ENCODING
 						   "\t%11.3e  m2 for %11.3e moles of %s\n\n",
 #else
-						   "\t%11.3e  m� for %11.3e moles of %s\n\n",
+						   "\t%11.3e  m² for %11.3e moles of %s\n\n",
 #endif
 						   (double) (charge_ptr->Get_grams() *
 									 charge_ptr->Get_specific_area()),
@@ -1684,7 +1683,7 @@ print_surface(void)
 #ifdef NO_UTF8_ENCODING
 						   "\t%11.3e  specific area, m2/mol %s\n",
 #else
-						   "\t%11.3e  specific area, m�/mol %s\n",
+						   "\t%11.3e  specific area, m²/mol %s\n",
 #endif
 						   (double) charge_ptr->Get_specific_area(),
 						   comp_ptr->Get_rate_name().c_str()));
@@ -1692,7 +1691,7 @@ print_surface(void)
 #ifdef NO_UTF8_ENCODING
 						   "\t%11.3e  m2 for %11.3e moles of %s\n\n",
 #else
-						   "\t%11.3e  m� for %11.3e moles of %s\n\n",
+						   "\t%11.3e  m² for %11.3e moles of %s\n\n",
 #endif
 						   (double) (charge_ptr->Get_grams() *
 									 charge_ptr->Get_specific_area()),
@@ -1705,13 +1704,13 @@ print_surface(void)
 #ifdef NO_UTF8_ENCODING
 						   "\t%11.3e  specific area, m2/g\n",
 #else
-						   "\t%11.3e  specific area, m�/g\n",
+						   "\t%11.3e  specific area, m²/g\n",
 #endif
 						   (double) charge_ptr->Get_specific_area()));
 #ifdef NO_UTF8_ENCODING
 				output_msg(sformatf("\t%11.3e  m2 for %11.3e g\n\n",
 #else
-				output_msg(sformatf("\t%11.3e  m� for %11.3e g\n\n",
+				output_msg(sformatf("\t%11.3e  m² for %11.3e g\n\n",
 #endif
 						   (double) (charge_ptr->Get_specific_area() *
 									 charge_ptr->Get_grams()),
@@ -1926,28 +1925,28 @@ print_surface_cd_music(void)
 #ifdef NO_UTF8_ENCODING
 						   "\t%11.3e  sigma, plane 0, C/m2\n",
 #else
-						   "\t%11.3e  sigma, plane 0, C/m�\n",
+						   "\t%11.3e  sigma, plane 0, C/m²\n",
 #endif
 						   (double) charge_ptr->Get_sigma0()));
 				output_msg(sformatf(
 #ifdef NO_UTF8_ENCODING
 						   "\t%11.3e  sigma, plane 1, C/m2\n",
 #else
-						   "\t%11.3e  sigma, plane 1, C/m�\n",
+						   "\t%11.3e  sigma, plane 1, C/m²\n",
 #endif
 						   (double) charge_ptr->Get_sigma1()));
 				output_msg(sformatf(
 #ifdef NO_UTF8_ENCODING
 						   "\t%11.3e  sigma, plane 2, C/m2\n",
 #else
-						   "\t%11.3e  sigma, plane 2, C/m�\n",
+						   "\t%11.3e  sigma, plane 2, C/m²\n",
 #endif
 						   (double) charge_ptr->Get_sigma2()));
 				output_msg(sformatf(
 #ifdef NO_UTF8_ENCODING
 						   "\t%11.3e  sigma, diffuse layer, C/m2\n\n",
 #else
-						   "\t%11.3e  sigma, diffuse layer, C/m�\n\n",
+						   "\t%11.3e  sigma, diffuse layer, C/m²\n\n",
 #endif
 						   (double) charge_ptr->Get_sigmaddl()));
 			}
@@ -1956,7 +1955,7 @@ print_surface_cd_music(void)
 #ifdef NO_UTF8_ENCODING
 				output_msg(sformatf("\tundefined  sigma, C/m2\n"));
 #else
-				output_msg(sformatf("\tundefined  sigma, C/m�\n"));
+				output_msg(sformatf("\tundefined  sigma, C/m²\n"));
 #endif
 			}
 			output_msg(sformatf("\t%11.3e  psi, plane 0, V\n",
@@ -2215,7 +2214,7 @@ print_totals(void)
 				   "Specific Conductance (uS/cm, ", tc_x, "oC)  = ", (int) SC));
 #else
 		output_msg(sformatf("%35s%3.0f%7s%i\n",
-				   "Specific Conductance (�S/cm, ", tc_x, "�C)  = ", (int) SC));
+				   "Specific Conductance (µS/cm, ", tc_x, "°C)  = ", (int) SC));
 #endif
 	}
 /* VP: Density Start */
@@ -2225,7 +2224,7 @@ print_totals(void)
 #ifdef NO_UTF8_ENCODING
 		output_msg(sformatf("%45s%9.5f", "Density (g/cm3)  = ",
 #else
-		output_msg(sformatf("%45s%9.5f", "Density (g/cm�)  = ",
+		output_msg(sformatf("%45s%9.5f", "Density (g/cm³)  = ",
 #endif
 			   (double) dens));
 		if (state == INITIAL_SOLUTION && use.Get_solution_ptr()->Get_initial_data()->Get_calc_density())
@@ -2250,7 +2249,7 @@ print_totals(void)
 				   " (solute contributions limited to 200 oC)"));
 #else
 			output_msg(sformatf("%18s\n",
-				   " (solute contributions limited to 200 �C)"));
+				   " (solute contributions limited to 200 °C)"));
 #endif
 		}
 		else output_msg(sformatf("\n"));
@@ -2280,7 +2279,7 @@ print_totals(void)
 #ifdef NO_UTF8_ENCODING
 	output_msg(sformatf("%45s%6.2f\n", "Temperature (oC)  = ",
 #else
-	output_msg(sformatf("%45s%6.2f\n", "Temperature (�C)  = ",
+	output_msg(sformatf("%45s%6.2f\n", "Temperature (°C)  = ",
 #endif
 			   (double) tc_x));
 

From dc26aa2a8fe1111439df64025df25f8f01a615fe Mon Sep 17 00:00:00 2001
From: Darth Vader <darth@empire.com>
Date: Fri, 26 May 2023 02:36:52 +0000
Subject: [PATCH 074/384] Squashed 'phreeqcpp/' changes from b12de1f..93ab5c9

93ab5c9 Merge commit '2841329ea39783ebc402e2644413de9e72904213'
2841329 Squashed 'common/' changes from 6e625e5..7c31f5b

git-subtree-dir: phreeqcpp
git-subtree-split: 93ab5c94e48156a2792207f284e9413df097c82f

From 807a444465de4097998f93c807c3fb76bad18e6d Mon Sep 17 00:00:00 2001
From: "Charlton, Scott R" <charlton@usgs.gov>
Date: Thu, 25 May 2023 22:19:16 -0600
Subject: [PATCH 075/384] Added sleeps after curl -X POST

---
 .gitlab-ci.yml | 2 ++
 1 file changed, 2 insertions(+)

diff --git a/.gitlab-ci.yml b/.gitlab-ci.yml
index a56b4bc7..becffc43 100644
--- a/.gitlab-ci.yml
+++ b/.gitlab-ci.yml
@@ -39,8 +39,10 @@ trigger-downstream:
   script:
     - echo triggering iphreeqc
     - curl -X POST -F token=${IPHREEQC_TRIGGER} -F ref=master https://code.chs.usgs.gov/api/v4/projects/${IPHREEQC_ID}/trigger/pipeline
+    - sleep 180
     - echo triggering phreeqc3
     - curl -X POST -F token=${PHREEQC3_TRIGGER} -F ref=master https://code.chs.usgs.gov/api/v4/projects/${PHREEQC3_ID}/trigger/pipeline
+    - sleep 360
 
   ## Upstream Projects
   ## none

From ae15b2118015838a2c3e780660a56ada9232cda9 Mon Sep 17 00:00:00 2001
From: "Charlton, Scott R" <charlton@usgs.gov>
Date: Thu, 25 May 2023 22:19:16 -0600
Subject: [PATCH 076/384] Added sleeps after curl -X POST

---
 .gitlab-ci.yml | 4 ++++
 1 file changed, 4 insertions(+)

diff --git a/.gitlab-ci.yml b/.gitlab-ci.yml
index 45ffff7b..8f3a3913 100644
--- a/.gitlab-ci.yml
+++ b/.gitlab-ci.yml
@@ -41,12 +41,16 @@ trigger-downstream:
   script:
     - echo triggering iphreeqc
     - curl -X POST -F token=${IPHREEQC_TRIGGER} -F ref=master https://code.chs.usgs.gov/api/v4/projects/${IPHREEQC_ID}/trigger/pipeline
+    - sleep 180
     - echo triggering iphreeqccom
     - curl -X POST -F token=${IPHREEQCCOM_TRIGGER} -F ref=master https://code.chs.usgs.gov/api/v4/projects/${IPHREEQCCOM_ID}/trigger/pipeline
+    - sleep 120
     - echo triggering phast3-doc PHAST3_DOC_TRIGGER PHAST3_DOC_ID
     - curl -X POST -F token=${PHAST3_DOC_TRIGGER} -F ref=master https://code.chs.usgs.gov/api/v4/projects/${PHAST3_DOC_ID}/trigger/pipeline
+    - sleep 180
     - echo triggering phreeqc3  PHREEQC3_TRIGGER PHREEQC3_ID
     - curl -X POST -F token=${PHREEQC3_TRIGGER} -F ref=master https://code.chs.usgs.gov/api/v4/projects/${PHREEQC3_ID}/trigger/pipeline
+    - sleep 360
 
   ## Upstream Projects
   ## none

From 050663209be623e2af35e3f93a41ac6f5ac1f18f Mon Sep 17 00:00:00 2001
From: Darth Vader <darth@empire.com>
Date: Fri, 26 May 2023 04:27:58 +0000
Subject: [PATCH 077/384] Squashed 'phreeqcpp/' changes from 93ab5c9..82515f7

82515f7 Merge remote-tracking branch 'origin/master'
1cc4fa0 fix phi for water at high TP. Tony May, 2023
275b340 Tony's changes May 5 and 7.
0fb2509 cleaned up compiler warnings. removed math.h. cleaned up NAN

git-subtree-dir: phreeqcpp
git-subtree-split: 82515f7fecada9be373fd832dd0c5cdf53c79da7
---
 ChartHandler.cpp    |  9 -------
 ChartObject.cpp     |  1 -
 PBasic.cpp          | 11 ++++++++
 PBasic.h            |  2 +-
 Phreeqc.h           |  1 +
 SolutionIsotope.cxx |  5 ----
 basicsubs.cpp       | 64 ++++++++++++++++++++++++++++-----------------
 cl1.cpp             |  1 -
 common/Utils.cxx    |  1 -
 gases.cpp           |  1 +
 global_structures.h |  2 ++
 inverse.cpp         | 24 -----------------
 isotopes.cpp        | 15 -----------
 kinetics.cpp        |  5 ----
 prep.cpp            |  1 +
 read.cpp            |  8 +++---
 sundialsmath.cpp    |  1 -
 tidy.cpp            | 20 --------------
 transport.cpp       | 31 ++++++++++++----------
 19 files changed, 78 insertions(+), 125 deletions(-)

diff --git a/ChartHandler.cpp b/ChartHandler.cpp
index b9236865..df2ee816 100644
--- a/ChartHandler.cpp
+++ b/ChartHandler.cpp
@@ -170,18 +170,14 @@ ChartHandler::End_timer()
 			io->error_flush();
 		}
 	}
-	size_t i(0), i2(0);
 	for  ( ; it != chart_map.end(); it++)
 	{
-		i = 0;
 		it->second->Rate_free();
 		if (it->second->Get_form_started())
 		{
 #if defined(__cplusplus_cli)
 			while (0 != System::Threading::Interlocked::CompareExchange(it->second->usingResource, 6, 0))
 			{
-				//if (i > max_tries) break;
-				i++;
 				System::Threading::Thread::Sleep(60);
 			}
 #endif
@@ -191,12 +187,8 @@ ChartHandler::End_timer()
 			int n = System::Threading::Interlocked::Exchange(it->second->usingResource, 0);
 			assert(n == 6);
 #endif
-
-			i2 = 0;
 			while (it->second->Get_done() != true) 
 			{
-				//if (i2 > max_tries) break;
-				i2++;
 #if defined(__cplusplus_cli)
 				System::Threading::Thread::Sleep(60);
 #endif
@@ -225,7 +217,6 @@ ChartHandler::dump(std::ostream & oss, unsigned int indent)
 	std::map<int, ChartObject *>::iterator it = this->chart_map.begin();
 	for  ( ; it != chart_map.end(); it++)
 	{
-		size_t i = 0;
 		it->second->dump(oss, indent);
 	}
 	return true;
diff --git a/ChartObject.cpp b/ChartObject.cpp
index 018e3b25..ae5004c9 100644
--- a/ChartObject.cpp
+++ b/ChartObject.cpp
@@ -11,7 +11,6 @@
 #include "ChartObject.h"
 #include "Parser.h"
 #include <fstream>
-//#include <math.h>
 #include <cmath>
 #include <iomanip>
 #include "phqalloc.h"
diff --git a/PBasic.cpp b/PBasic.cpp
index b76897ad..a103b631 100644
--- a/PBasic.cpp
+++ b/PBasic.cpp
@@ -1558,6 +1558,9 @@ listtokens(FILE * f, tokenrec * l_buf)
 		case tokt_sc:
 			output_msg("T_SC");
 			break;
+		case tokf_visc:
+			output_msg("F_VISC");
+			break;
 		case toktc:
 			output_msg("TC");
 			break;
@@ -3904,6 +3907,13 @@ factor(struct LOC_exec * LINK)
 	}
 	break;
 
+	case tokf_visc:
+	{
+		const char* str = stringfactor(STR1, LINK);
+		n.UU.val = (parse_all) ? 1 : PhreeqcPtr->calc_f_visc(str);
+	}
+	break;
+
 	case toktc:
 	{
 		n.UU.val = PhreeqcPtr->tc_x;
@@ -7518,6 +7528,7 @@ const std::map<const std::string, PBasic::BASIC_TOKEN>::value_type temp_tokens[]
 	std::map<const std::string, PBasic::BASIC_TOKEN>::value_type("surf",               PBasic::toksurf),
 	std::map<const std::string, PBasic::BASIC_TOKEN>::value_type("sys",                PBasic::toksys),
 	std::map<const std::string, PBasic::BASIC_TOKEN>::value_type("t_sc",               PBasic::tokt_sc),
+	std::map<const std::string, PBasic::BASIC_TOKEN>::value_type("f_visc",             PBasic::tokf_visc),
 	std::map<const std::string, PBasic::BASIC_TOKEN>::value_type("tc",                 PBasic::toktc),
 	std::map<const std::string, PBasic::BASIC_TOKEN>::value_type("time",               PBasic::toktime),
 	std::map<const std::string, PBasic::BASIC_TOKEN>::value_type("title",              PBasic::toktitle),
diff --git a/PBasic.h b/PBasic.h
index 73321cc8..3035ceb8 100644
--- a/PBasic.h
+++ b/PBasic.h
@@ -7,7 +7,6 @@
 #include <stdio.h>
 #include <limits.h>
 #include <ctype.h>
-//#include <math.h>
 #include <cmath>
 #include <setjmp.h>
 #include "phrqtype.h"
@@ -338,6 +337,7 @@ public:
 		toktotmol,
 		toktotmoles,
 		toktrim,
+		tokf_visc,
 		tokviscos,
 		tokviscos_0,
 		tokvm,
diff --git a/Phreeqc.h b/Phreeqc.h
index 4173da56..f2ad5d52 100644
--- a/Phreeqc.h
+++ b/Phreeqc.h
@@ -996,6 +996,7 @@ public:
 	int reformat_surf(const char* comp_name, LDBLE fraction, const char* new_comp_name,
 		LDBLE new_Dw, int cell);
 	LDBLE viscosity(void);
+	LDBLE calc_f_visc(const char *name);
 	LDBLE calc_vm_Cl(void);
 	int multi_D(LDBLE DDt, int mobile_cell, int stagnant);
 	LDBLE find_J(int icell, int jcell, LDBLE mixf, LDBLE DDt, int stagnant);
diff --git a/SolutionIsotope.cxx b/SolutionIsotope.cxx
index 4059b0b9..222d9110 100644
--- a/SolutionIsotope.cxx
+++ b/SolutionIsotope.cxx
@@ -67,12 +67,7 @@ cxxSolutionIsotope::dump_xml(std::ostream & s_oss, unsigned int indent) const
 	s_oss << indent1;
 	s_oss << "iso_ratio=\"" << this->ratio << "\"" << "\n";
 
-#ifdef NPP
-	if (!isnan(this->ratio_uncertainty))
-#else
-	//if (this->ratio_uncertainty != NAN)
 	if (!std::isnan(this->ratio_uncertainty))
-#endif
 	{
 		s_oss << indent1;
 		s_oss << "iso_ratio_uncertainty=\"" << this->
diff --git a/basicsubs.cpp b/basicsubs.cpp
index 3094c18b..4e07a4e5 100644
--- a/basicsubs.cpp
+++ b/basicsubs.cpp
@@ -1252,6 +1252,24 @@ calc_t_sc(const char *name)
 	return (-999.99);
 }
 
+/* ---------------------------------------------------------------------- */
+LDBLE Phreeqc::
+calc_f_visc(const char *name)
+/* ---------------------------------------------------------------------- */
+{
+	char token[MAX_LENGTH];
+	class species *s_ptr;
+
+	if (print_viscosity)
+	{
+		strcpy(token, name);
+		s_ptr = s_search(token);
+		if (s_ptr != NULL)
+			return s_ptr->dw_t_visc;
+	}
+	return 0;
+}
+
 /* ---------------------------------------------------------------------- */
 LDBLE Phreeqc::
 equi_phase(const char *phase_name)
@@ -1599,12 +1617,7 @@ get_calculate_value(const char *name)
 				calculate_value_ptr->name);
 		error_msg(error_string, STOP);
 	}
-#ifdef NPP
-	if (isnan(rate_moles))
-#else
-	//if (rate_moles == NAN)
 	if(std::isnan(rate_moles))
-#endif
 	{
 		error_string = sformatf( "Calculated value not SAVEed for %s.",
 				calculate_value_ptr->name);
@@ -1762,18 +1775,17 @@ LDBLE Phreeqc::
 pr_pressure(const char* phase_name)
 /* ---------------------------------------------------------------------- */
 {
-
+	int l;
+	class phase* phase_ptr = phase_bsearch(phase_name, &l, FALSE);
+	if (phase_ptr == NULL)
+	{
+		error_string = sformatf("Gas %s, not found.", phase_name);
+		warning_msg(error_string);
+		return (1e-99);
+	}
 	cxxGasPhase* gas_phase_ptr = use.Get_gas_phase_ptr();
 	if (gas_phase_ptr != NULL)
 	{
-		int l;
-		class phase* phase_ptr = phase_bsearch(phase_name, &l, FALSE);
-		if (phase_ptr == NULL)
-		{
-			error_string = sformatf("Gas %s, not found.", phase_name);
-			warning_msg(error_string);
-			return (1e-99);
-		}
 		for (size_t i = 0; i < gas_phase_ptr->Get_gas_comps().size(); i++)
 		{
 			const cxxGasComp* gas_comp_ptr = &(gas_phase_ptr->Get_gas_comps()[i]);
@@ -1792,6 +1804,10 @@ pr_pressure(const char* phase_name)
 			}
 		}
 	}
+	else if (phase_ptr->in != FALSE && phase_ptr->pr_in)
+		{
+			return phase_ptr->pr_p;
+		}
 	return(0.0);
 }
 /* ---------------------------------------------------------------------- */
@@ -1807,35 +1823,35 @@ LDBLE Phreeqc::
 pr_phi(const char *phase_name)
 /* ---------------------------------------------------------------------- */
 {
-	cxxGasPhase* gas_phase_ptr = use.Get_gas_phase_ptr();
-	if (gas_phase_ptr != NULL)
-	{
 	int l;
-		class phase* phase_ptr = phase_bsearch(phase_name, &l, FALSE);
+	class phase* phase_ptr = phase_bsearch(phase_name, &l, FALSE);
 	if (phase_ptr == NULL)
 	{
 		error_string = sformatf( "Gas %s, not found.", phase_name);
 		warning_msg(error_string);
 		return (1e-99);
 	}
-		for (size_t i = 0; i < gas_phase_ptr->Get_gas_comps().size(); i++)
+	cxxGasPhase* gas_phase_ptr = use.Get_gas_phase_ptr();
+	if (gas_phase_ptr != NULL)
 	{
+		for (size_t i = 0; i < gas_phase_ptr->Get_gas_comps().size(); i++)
+		{
 			const cxxGasComp* gas_comp_ptr = &(gas_phase_ptr->Get_gas_comps()[i]);
 			int j;
 			class phase* phase_ptr_gas = phase_bsearch(gas_comp_ptr->Get_phase_name().c_str(), &j, FALSE);
 			if (phase_ptr == phase_ptr_gas)
 			{
 				if (gas_phase_ptr->Get_pr_in())
-				{
-		return phase_ptr->pr_phi;
-	}
+					return phase_ptr->pr_phi;
 				else
-				{
 					return gas_comp_ptr->Get_phi();
-				}
 			}
 		}
 	}
+	else if (phase_ptr->in != FALSE && phase_ptr->pr_in)
+	{
+		return phase_ptr->pr_phi;
+	}
 	return (1.0);
 }
 /* ---------------------------------------------------------------------- */
diff --git a/cl1.cpp b/cl1.cpp
index 4a3a8bbc..22a748e5 100644
--- a/cl1.cpp
+++ b/cl1.cpp
@@ -1,6 +1,5 @@
 #include <stdio.h>
 #include <string.h>
-//#include <math.h>
 #include <cmath>
 #include <stdlib.h>
 #include "Phreeqc.h"
diff --git a/common/Utils.cxx b/common/Utils.cxx
index 8495cd36..72fc8c2d 100644
--- a/common/Utils.cxx
+++ b/common/Utils.cxx
@@ -10,7 +10,6 @@
 #include "Utils.h"
 #include "Parser.h"
 #include "float.h"
-//#include <math.h>
 #include <cmath>
 
 #if defined(PHREEQCI_GUI)
diff --git a/gases.cpp b/gases.cpp
index 72d8fe12..9f71089f 100644
--- a/gases.cpp
+++ b/gases.cpp
@@ -607,6 +607,7 @@ calc_PR(void)
 			phi = B_r * (rz - 1) - log(rz - B) + A / (2.828427 * B) * (B_r - 2.0 * phase_ptr->pr_aa_sum2 / a_aa_sum) *
 				  log((rz + 2.41421356 * B) / (rz - 0.41421356 * B));
 			//phi = (phi > 4.44 ? 4.44 : (phi < -3 ? -3 : phi));
+			phi = (phi > 4.44 ? 4.44 : (phi < -4.6 ? -4.6 : phi));
 		}
 		else
 			phi = -3.0; // fugacity coefficient = 0.05
diff --git a/global_structures.h b/global_structures.h
index 053dbfb4..98f16eef 100644
--- a/global_structures.h
+++ b/global_structures.h
@@ -715,6 +715,7 @@ public:
 		dw_a2 = 0;
 		dw_a_visc = 0;   // viscosity correction of SC
 		dw_t_SC = 0;     // contribution to SC, for calc'ng transport number with BASIC
+		dw_t_visc = 0;   // contribution to viscosity
 		dw_corr = 0;	 // dw corrected for TK and mu
 		erm_ddl = 0;     // enrichment factor in DDL
 		equiv = 0;       // equivalents in exchange species
@@ -776,6 +777,7 @@ public:
 	LDBLE dw_a2;
 	LDBLE dw_a_visc;
 	LDBLE dw_t_SC;
+	LDBLE dw_t_visc;
 	LDBLE dw_corr;
 	LDBLE erm_ddl;
 	LDBLE equiv;
diff --git a/inverse.cpp b/inverse.cpp
index 7c0b63c9..72dffe40 100644
--- a/inverse.cpp
+++ b/inverse.cpp
@@ -3582,40 +3582,21 @@ check_isotopes(class inverse *inv_ptr)
 
 			i = ii;
 			/* use inverse-defined uncertainties first */
-#ifdef NPP
-			if (j < inv_ptr->i_u[i].uncertainties.size()
-				&& !isnan(inv_ptr->i_u[i].uncertainties[j]))
-#else
-			//if (j < inv_ptr->i_u[i].uncertainties.size()
-			//	&& inv_ptr->i_u[i].uncertainties[j] != NAN)
 			if (j < inv_ptr->i_u[i].uncertainties.size()
 				&& !std::isnan(inv_ptr->i_u[i].uncertainties[j]))
-#endif
 			{
 				kit->second.Set_x_ratio_uncertainty(inv_ptr->i_u[i].uncertainties[j]);
 
 				/* use solution-defined uncertainties second */
 			}
-#ifdef NPP
-			else if (inv_ptr->i_u[i].uncertainties.size() > 0
-				&& !isnan(inv_ptr->i_u[i].uncertainties[inv_ptr->i_u[i].uncertainties.size() - 1]))
-#else
-			//else if (inv_ptr->i_u[i].uncertainties.size() > 0
-			//	&& inv_ptr->i_u[i].uncertainties[(size_t)inv_ptr->i_u[i].uncertainties.size() - 1] != NAN)
 			else if (inv_ptr->i_u[i].uncertainties.size() > 0
 				&& !std::isnan(inv_ptr->i_u[i].uncertainties[inv_ptr->i_u[i].uncertainties.size() - 1]))
-#endif
 			{
 				kit->second.Set_x_ratio_uncertainty(inv_ptr->i_u[i].uncertainties[inv_ptr->i_u[i].uncertainties.size() - 1]);
 
 				/* use solution-defined uncertainties second */
 			}
-#ifdef NPP
-			else if (!isnan(kit->second.Get_ratio_uncertainty()))
-#else
-			//else if (kit->second.Get_ratio_uncertainty() != NAN)
 			else if (!std::isnan(kit->second.Get_ratio_uncertainty()))
-#endif
 			{
 				kit->second.Set_x_ratio_uncertainty(
 					kit->second.Get_ratio_uncertainty());
@@ -3643,12 +3624,7 @@ check_isotopes(class inverse *inv_ptr)
 					}
 				}
 			}
-#ifdef NPP
-			if (isnan(kit->second.Get_x_ratio_uncertainty()))
-#else
-			//if (kit->second.Get_x_ratio_uncertainty() == NAN)
 			if (std::isnan(kit->second.Get_x_ratio_uncertainty()))
-#endif
 			{
 				error_string = sformatf(
 						"In solution %d, isotope ratio uncertainty is needed for element: %g%s.",
diff --git a/isotopes.cpp b/isotopes.cpp
index 46e3c318..e09e43cb 100644
--- a/isotopes.cpp
+++ b/isotopes.cpp
@@ -900,12 +900,7 @@ punch_calculate_values(void)
 					calculate_value_ptr->name);
 				error_msg(error_string, STOP);
 			}
-#ifdef NPP
-			if (isnan(rate_moles))
-#else
-			//if (rate_moles == NAN)
 			if (std::isnan(rate_moles))
-#endif
 			{
 				error_string = sformatf( "Calculated value not SAVEed for %s.",
 					calculate_value_ptr->name);
@@ -1134,12 +1129,7 @@ calculate_values(void)
 						calculate_value_ptr->name);
 					error_msg(error_string, STOP);
 				}
-#ifdef NPP
-				if (isnan(rate_moles))
-#else
-				//if (rate_moles == NAN)
 				if (std::isnan(rate_moles))
-#endif
 				{
 					error_string = sformatf( "Calculated value not SAVEed for %s.",
 						calculate_value_ptr->name);
@@ -1202,12 +1192,7 @@ calculate_values(void)
 						calculate_value_ptr->name);
 					error_msg(error_string, STOP);
 				}
-#ifdef NPP
-				if (isnan(rate_moles))
-#else
-				//if (rate_moles == NAN)
 				if (std::isnan(rate_moles))
-#endif
 				{
 					error_string = sformatf( "Calculated value not SAVEed for %s.",
 						calculate_value_ptr->name);
diff --git a/kinetics.cpp b/kinetics.cpp
index 6e59bcb1..0472265c 100644
--- a/kinetics.cpp
+++ b/kinetics.cpp
@@ -115,12 +115,7 @@ calc_kinetic_reaction(cxxKinetics *kinetics_ptr, LDBLE time_step)
 						kinetics_comp_ptr->Get_rate_name().c_str());
 				error_msg(error_string, STOP);
 			}
-#ifdef NPP
-			if (isnan(rate_moles))
-#else
-			//if (rate_moles == NAN)
 			if (std::isnan(rate_moles))
-#endif
 			{
 				error_string = sformatf( "Moles of reaction not SAVEed for %s.",
 						kinetics_comp_ptr->Get_rate_name().c_str());
diff --git a/prep.cpp b/prep.cpp
index f98d584c..cc12fdc9 100644
--- a/prep.cpp
+++ b/prep.cpp
@@ -3997,6 +3997,7 @@ calc_PR(std::vector<class phase *> phase_ptrs, LDBLE P, LDBLE TK, LDBLE V_m)
 			phi = B_r * (rz - 1) - log(rz - B) + A / (2.828427 * B) * (B_r - 2.0 * phase_ptr->pr_aa_sum2 / a_aa_sum) *
 				log((rz + 2.41421356 * B) / (rz - 0.41421356 * B));
 			//phi = (phi > 4.44 ? 4.44 : (phi < -3 ? -3 : phi));
+			phi = (phi > 4.44 ? 4.44 : (phi < -4.6 ? -4.6 : phi));
 			//if (phi > 4.44)
 			//	phi = 4.44;
 		}
diff --git a/read.cpp b/read.cpp
index 3052877d..9e875eff 100644
--- a/read.cpp
+++ b/read.cpp
@@ -2699,7 +2699,7 @@ read_aq_species_vm_parms(const char* cptr, LDBLE * delta_v)
 	/*
 	*   Read supcrt parms and Ionic strength terms
 	*/
-	for (j = 0; j < 11; j++)
+	for (j = 0; j < 10; j++)
 	{
 		delta_v[j] = 0.0;
 	}
@@ -2707,7 +2707,7 @@ read_aq_species_vm_parms(const char* cptr, LDBLE * delta_v)
 /* Vmax, dmax...
 	delta_v[10] = 999.0;
 	delta_v[11] = 1.0; */
-	j = sscanf(cptr, SCANFORMAT SCANFORMAT SCANFORMAT SCANFORMAT SCANFORMAT SCANFORMAT SCANFORMAT SCANFORMAT SCANFORMAT SCANFORMAT SCANFORMAT SCANFORMAT ,
+	j = sscanf(cptr, SCANFORMAT SCANFORMAT SCANFORMAT SCANFORMAT SCANFORMAT SCANFORMAT SCANFORMAT SCANFORMAT SCANFORMAT SCANFORMAT/* SCANFORMAT SCANFORMAT*/ ,
 		/* a1..a4 */
 		&(delta_v[0]), &(delta_v[1]), &(delta_v[2]), &(delta_v[3]),
 		/* wref */
@@ -2715,9 +2715,9 @@ read_aq_species_vm_parms(const char* cptr, LDBLE * delta_v)
 		/* b_Av */
 		&(delta_v[5]),
 		/* c1..c4 */
-		&(delta_v[6]), &(delta_v[7]), &(delta_v[8]), &(delta_v[9]),
+		&(delta_v[6]), &(delta_v[7]), &(delta_v[8]), &(delta_v[9])/*,
 		 //vmP, exP
-		&(delta_v[10]), &(delta_v[11])); 
+		&(delta_v[10]), &(delta_v[11])*/); 
 	if (j < 1)
 	{
 		input_error++;
diff --git a/sundialsmath.cpp b/sundialsmath.cpp
index 42487bb7..17143fa5 100644
--- a/sundialsmath.cpp
+++ b/sundialsmath.cpp
@@ -59,7 +59,6 @@
 
 
 #include <stdio.h>
- //#include <math.h>
 #include <cmath>
 #include "sundialsmath.h"
 #include "sundialstypes.h"
diff --git a/tidy.cpp b/tidy.cpp
index db5574b1..2b038c22 100644
--- a/tidy.cpp
+++ b/tidy.cpp
@@ -979,12 +979,7 @@ tidy_gas_phase(void)
 						error_msg(error_string, CONTINUE);
 					}
 					/* calculate moles */
-#ifdef NPP
-					if (!isnan(gas_phase_ptr->Get_gas_comps()[j].Get_p_read()))
-#else
-					//if (gas_phase_ptr->Get_gas_comps()[j].Get_p_read() != NAN)
 					if (!std::isnan(gas_phase_ptr->Get_gas_comps()[j].Get_p_read()))
-#endif
 					{
 						P += gas_phase_ptr->Get_gas_comps()[j].Get_p_read();
 						if (!PR)
@@ -1013,12 +1008,7 @@ tidy_gas_phase(void)
 					*/
 					if (!gas_phase_ptr->Get_solution_equilibria())
 					{
-#ifdef NPP
-						if (!isnan(gas_phase_ptr->Get_gas_comps()[j].Get_p_read()))
-#else
-						//if (gas_phase_ptr->Get_gas_comps()[j].Get_p_read() != NAN)
 						if (!std::isnan(gas_phase_ptr->Get_gas_comps()[j].Get_p_read()))
-#endif
 						{
 							P += gas_phase_ptr->Get_gas_comps()[j].Get_p_read();
 							if (!PR)
@@ -1689,12 +1679,7 @@ tidy_ss_assemblage(void)
 					phase_ptr->moles_x = 0;
 					phase_ptr->fraction_x = 0;
 				}
-#ifdef NPP
-				if (isnan(comp_ptr->Get_moles()))
-#else
-				//if (comp_ptr->Get_moles() == NAN)
 				if (std::isnan(comp_ptr->Get_moles()))
-#endif
 				{
 					input_error++;
 					error_string = sformatf(
@@ -3021,12 +3006,7 @@ tidy_isotopes(void)
 				temp_iso.Set_total(0);
 				temp_iso.Set_ratio(master[k]->isotope_ratio);
 				temp_iso.Set_ratio_uncertainty(master[k]->isotope_ratio_uncertainty);
-#ifdef NPP
-				if (!isnan(master[k]->isotope_ratio_uncertainty))
-#else
-				//if (master[k]->isotope_ratio_uncertainty != NAN)
 				if (!std::isnan(master[k]->isotope_ratio_uncertainty))
-#endif
 				{
 					temp_iso.Set_ratio_uncertainty_defined(true);
 				}
diff --git a/transport.cpp b/transport.cpp
index 378d818b..90f51054 100644
--- a/transport.cpp
+++ b/transport.cpp
@@ -5963,10 +5963,10 @@ viscosity(void)
 	We use the harmonic mean of the Dw's, and the arithmetic mean of the z's,
 	both weighted by the equivalent concentration.
 	*/
-	LDBLE D1, D2, z1, z2, m_plus, m_min, eq_plus, eq_min, eq_dw_plus, eq_dw_min, t1, t2, ta;
+	LDBLE D1, D2, z1, z2, m_plus, m_min, eq_plus, eq_min, eq_dw_plus, eq_dw_min, t1, t2, t3, fan = 1;
 	LDBLE A, psi, Bc = 0, Dc = 0, Dw = 0.0, l_z, f_z, lm, V_an, m_an, V_Cl, tc;
 
-	m_plus = m_min = eq_plus = eq_min = eq_dw_plus = eq_dw_min = V_an = m_an = V_Cl = ta = 0;
+	m_plus = m_min = eq_plus = eq_min = eq_dw_plus = eq_dw_min = V_an = m_an = V_Cl = 0;
 
 	tc = (tc_x > 200) ? 200 : tc_x;
 
@@ -5978,6 +5978,7 @@ viscosity(void)
 			continue;
 		if (s_x[i]->Jones_Dole[0] || s_x[i]->Jones_Dole[1] || s_x[i]->Jones_Dole[3])
 		{
+			s_x[i]->dw_t_visc = 0;
 			t1 = s_x[i]->moles / mass_water_aq_x;
 			l_z = fabs(s_x[i]->z);
 			if (l_z)
@@ -5993,8 +5994,9 @@ viscosity(void)
 					s_x[i]->Jones_Dole[8] / exp(-s_x[i]->Jones_Dole[4] * 25.0);
 			}
 			// find B * m and D * m * mu^d3
-			Bc += (s_x[i]->Jones_Dole[0] +
+			s_x[i]->dw_t_visc = (s_x[i]->Jones_Dole[0] +
 				s_x[i]->Jones_Dole[1] * exp(-s_x[i]->Jones_Dole[2] * tc)) * t1;
+			Bc += s_x[i]->dw_t_visc;
 			// define f_I from the exponent of the D * m^d3 term...
 			if (s_x[i]->Jones_Dole[5] >= 1)
 				t2 = mu_x / 3 / s_x[i]->Jones_Dole[5];
@@ -6002,8 +6004,10 @@ viscosity(void)
 				t2 = -0.8 / s_x[i]->Jones_Dole[5];
 			else
 				t2 = -1;
-			Dc += (s_x[i]->Jones_Dole[3] * exp(-s_x[i]->Jones_Dole[4] * tc)) *
+			t3 = (s_x[i]->Jones_Dole[3] * exp(-s_x[i]->Jones_Dole[4] * tc)) *
 				t1 * (pow(mu_x, s_x[i]->Jones_Dole[5])*(1 + t2) + pow(t1 * f_z, s_x[i]->Jones_Dole[5])) / (2 + t2);
+			s_x[i]->dw_t_visc += t3;
+			Dc += t3;
 			//output_msg(sformatf("\t%s\t%e\t%e\t%e\n", s_x[i]->name, t1, Bc, Dc ));
 		}
 		// parms for A...
@@ -6023,13 +6027,11 @@ viscosity(void)
 			{
 				V_Cl = s_x[i]->logk[vm_tc];
 				V_an += V_Cl * s_x[i]->moles;
-				ta += s_x[i]->moles;
 				m_an += s_x[i]->moles;
 			}
 			else// if (s_x[i]->Jones_Dole[6])
 			{
 				V_an += s_x[i]->logk[vm_tc] * s_x[i]->Jones_Dole[6] * s_x[i]->moles;
-				ta += s_x[i]->moles;
 				m_an += s_x[i]->moles;
 			}
 			if (Dw)
@@ -6064,23 +6066,24 @@ viscosity(void)
 		A = 0;
 	viscos = viscos_0 + A * sqrt((eq_plus + eq_min) / 2 / mass_water_aq_x);
 	if (m_an)
-	{
 		V_an /= m_an;
-		ta /= m_an;
-	}
 	if (!V_Cl)
 		V_Cl = calc_vm_Cl();
-	if (V_an && V_Cl && ta)
-		viscos += (viscos_0 * (2 - ta * V_an / V_Cl) * (Bc + Dc));
-	else
-		viscos += (viscos_0 * (Bc + Dc));
+	if (V_an)
+		fan = 2 - V_an / V_Cl;
+	//else
+	//	fan = 1;
+	viscos += viscos_0 * fan * (Bc + Dc);
 	if (viscos < 0)
 	{
 		viscos = viscos_0;
 		warning_msg("viscosity < 0, reset to viscosity of pure water");
 	}
+	for (i = 0; i < (int)this->s_x.size(); i++)
+	{
+		s_x[i]->dw_t_visc /= (Bc + Dc);
+	}
 	return viscos;
-
 }
 /* ---------------------------------------------------------------------- */
 LDBLE Phreeqc::

From dd7aa466004fee2b8f0ddc5ba8c04e6199af7fc8 Mon Sep 17 00:00:00 2001
From: Darth Vader <darth@empire.com>
Date: Fri, 26 May 2023 04:32:50 +0000
Subject: [PATCH 078/384] Squashed 'phreeqcpp/' changes from 82515f7..6dade54

6dade54 Merge commit '4f698833b1b758cefb3440762b18bec08bb945b9'
4f69883 Squashed 'common/' changes from 7c31f5b..a088e29

git-subtree-dir: phreeqcpp
git-subtree-split: 6dade54926bd93a4c9a2bcbd792a41b525784929

From bffad8cce526ada5939abdfb2f83b900ec4536c1 Mon Sep 17 00:00:00 2001
From: "Charlton, Scott R" <charlton@usgs.gov>
Date: Fri, 26 May 2023 14:28:22 -0600
Subject: [PATCH 079/384] Added sleeps after curl -X POST

---
 .gitlab-ci.yml | 3 +++
 1 file changed, 3 insertions(+)

diff --git a/.gitlab-ci.yml b/.gitlab-ci.yml
index 2ba5c9c8..0a612699 100644
--- a/.gitlab-ci.yml
+++ b/.gitlab-ci.yml
@@ -40,10 +40,13 @@ trigger-downstream:
   script:
     - echo triggering iphreeqc
     - curl -X POST -F token=${IPHREEQC_TRIGGER} -F ref=master https://code.chs.usgs.gov/api/v4/projects/${IPHREEQC_ID}/trigger/pipeline
+    - sleep 180
     - echo triggering iphreeqccom
     - curl -X POST -F token=${IPHREEQCCOM_TRIGGER} -F ref=master https://code.chs.usgs.gov/api/v4/projects/${IPHREEQCCOM_ID}/trigger/pipeline
+    - sleep 120
     - echo triggering phreeqc
     - curl -X POST -F token=${PHREEQC_TRIGGER} -F ref=master https://code.chs.usgs.gov/api/v4/projects/${PHREEQC_ID}/trigger/pipeline
+    - sleep 120
 
   ## Upstream Projects
   ## none

From a68a18618441ca8122cfe9cbf39ec227ac80088b Mon Sep 17 00:00:00 2001
From: "Charlton, Scott R" <charlton@usgs.gov>
Date: Fri, 26 May 2023 14:28:22 -0600
Subject: [PATCH 080/384] Added sleeps after curl -X POST

---
 .gitlab-ci.yml | 3 +++
 1 file changed, 3 insertions(+)

diff --git a/.gitlab-ci.yml b/.gitlab-ci.yml
index 2ba5c9c8..0a612699 100644
--- a/.gitlab-ci.yml
+++ b/.gitlab-ci.yml
@@ -40,10 +40,13 @@ trigger-downstream:
   script:
     - echo triggering iphreeqc
     - curl -X POST -F token=${IPHREEQC_TRIGGER} -F ref=master https://code.chs.usgs.gov/api/v4/projects/${IPHREEQC_ID}/trigger/pipeline
+    - sleep 180
     - echo triggering iphreeqccom
     - curl -X POST -F token=${IPHREEQCCOM_TRIGGER} -F ref=master https://code.chs.usgs.gov/api/v4/projects/${IPHREEQCCOM_ID}/trigger/pipeline
+    - sleep 120
     - echo triggering phreeqc
     - curl -X POST -F token=${PHREEQC_TRIGGER} -F ref=master https://code.chs.usgs.gov/api/v4/projects/${PHREEQC_ID}/trigger/pipeline
+    - sleep 120
 
   ## Upstream Projects
   ## none

From 82c54e705487e1564621258cd9cf8f1bbd8dbf71 Mon Sep 17 00:00:00 2001
From: "Charlton, Scott R" <charlton@usgs.gov>
Date: Fri, 26 May 2023 14:28:22 -0600
Subject: [PATCH 081/384] Added sleeps after curl -X POST

---
 .gitlab-ci.yml | 3 +++
 1 file changed, 3 insertions(+)

diff --git a/.gitlab-ci.yml b/.gitlab-ci.yml
index e8a831e0..2dfbfcdf 100644
--- a/.gitlab-ci.yml
+++ b/.gitlab-ci.yml
@@ -40,10 +40,13 @@ trigger-downstream:
   script:
     - echo triggering iphreeqc
     - curl -X POST -F token=${IPHREEQC_TRIGGER} -F ref=master https://code.chs.usgs.gov/api/v4/projects/${IPHREEQC_ID}/trigger/pipeline
+    - sleep 180
     - echo triggering iphreeqccom
     - curl -X POST -F token=${IPHREEQCCOM_TRIGGER} -F ref=master https://code.chs.usgs.gov/api/v4/projects/${IPHREEQCCOM_ID}/trigger/pipeline
+    - sleep 120
     - echo triggering phreeqc
     - curl -X POST -F token=${PHREEQC_TRIGGER} -F ref=master https://code.chs.usgs.gov/api/v4/projects/${PHREEQC_ID}/trigger/pipeline
+    - sleep 120
 
   ## Upstream Projects
   ## none

From 45020608bd33dc0379537be6488000f0401c8ac4 Mon Sep 17 00:00:00 2001
From: "Charlton, Scott R" <charlton@usgs.gov>
Date: Fri, 26 May 2023 14:28:22 -0600
Subject: [PATCH 082/384] Added sleeps after curl -X POST

---
 .gitlab-ci.yml | 3 +++
 1 file changed, 3 insertions(+)

diff --git a/.gitlab-ci.yml b/.gitlab-ci.yml
index e4b2c77a..d63abdea 100644
--- a/.gitlab-ci.yml
+++ b/.gitlab-ci.yml
@@ -40,10 +40,13 @@ trigger-downstream:
   script:
     - echo triggering iphreeqc
     - curl -X POST -F token=${IPHREEQC_TRIGGER} -F ref=master https://code.chs.usgs.gov/api/v4/projects/${IPHREEQC_ID}/trigger/pipeline
+    - sleep 180
     - echo triggering iphreeqccom
     - curl -X POST -F token=${IPHREEQCCOM_TRIGGER} -F ref=master https://code.chs.usgs.gov/api/v4/projects/${IPHREEQCCOM_ID}/trigger/pipeline
+    - sleep 120
     - echo triggering phreeqc
     - curl -X POST -F token=${PHREEQC_TRIGGER} -F ref=master https://code.chs.usgs.gov/api/v4/projects/${PHREEQC_ID}/trigger/pipeline
+    - sleep 120
 
   ## Upstream Projects
   ## none

From d037d5dd5e9f686a236886814fccc9c7421b24d3 Mon Sep 17 00:00:00 2001
From: "Charlton, Scott R" <charlton@usgs.gov>
Date: Sat, 27 May 2023 20:37:53 -0600
Subject: [PATCH 083/384] End of Run after

---
 CMakeLists.txt     |    97 +-
 ex1.out            |   286 +-
 ex10.out           |  2248 ++--
 ex10.sel           |  1220 +-
 ex11.out           |    41 +-
 ex11trn.sel        |    96 +-
 ex12.out           |    10 +-
 ex12.sel           |   124 +-
 ex12a.out          |    12 +-
 ex12a.sel          |   162 +-
 ex13a.out          |    46 +-
 ex13ac.out         |    54 +-
 ex13b.out          |    46 +-
 ex13c.out          |    46 +-
 ex14.out           |   694 +-
 ex14.sel           |   402 +-
 ex15.out           |    18 +-
 ex15.sel           |     8 +-
 ex15a.out          |    18 +-
 ex15b.out          |     4 -
 ex16.out           |   178 +-
 ex17.out           |    56 +-
 ex17b.out          |  2526 ++--
 ex18.out           |   381 +-
 ex19.out           |     4 -
 ex19b.out          |     4 -
 ex2.out            |  1245 +-
 ex2.sel            |    36 +-
 ex20-c13.tsv       |     2 +-
 ex20-c14.tsv       |     2 +-
 ex20a.out          |    90 +-
 ex20b.out          | 29025 +++++++++++++++++++++----------------------
 ex21.out           |   161 +-
 ex21_Cs_rad.tsv    |  1608 +--
 ex21_Na_tr_rad.tsv |   170 +-
 ex22.out           |  5553 +++++----
 ex2b.out           |     4 -
 ex3.out            |   687 +-
 ex4.out            |   230 +-
 ex5.out            |   924 +-
 ex5.sel            |    12 +-
 ex6.out            |   641 +-
 ex6A-B.sel         |    22 +-
 ex7.out            |  1065 +-
 ex7.sel            |    46 +-
 ex8.out            |   514 +-
 ex8.sel            |     4 +-
 ex9.out            |   748 +-
 ex9.sel            |    22 +-
 49 files changed, 25909 insertions(+), 25683 deletions(-)

diff --git a/CMakeLists.txt b/CMakeLists.txt
index ef1dc5bb..8f5dac59 100644
--- a/CMakeLists.txt
+++ b/CMakeLists.txt
@@ -116,163 +116,196 @@ configure_file (
 #
 
 # ex1
+configure_file(ex1 ex1 COPYONLY)
 add_test(NAME examples.ex1
-COMMAND $<TARGET_FILE:phreeqc> ${PROJECT_SOURCE_DIR}/examples/ex1 ex1.out ${PROJECT_SOURCE_DIR}/database/phreeqc.dat ex1.log
+  COMMAND $<TARGET_FILE:phreeqc> ../examples/ex1 ex1.out ../database/phreeqc.dat ex1.log
 )
 
 # ex2
+configure_file(ex2 ex2 COPYONLY)
 add_test(NAME examples.ex2
-COMMAND $<TARGET_FILE:phreeqc> ${PROJECT_SOURCE_DIR}/examples/ex2 ex2.out ${PROJECT_SOURCE_DIR}/database/phreeqc.dat ex2.log
+  COMMAND $<TARGET_FILE:phreeqc> ../examples/ex2 ex2.out ../database/phreeqc.dat ex2.log
 )
 
 # ex2b
+configure_file(ex2b ex2b COPYONLY)
 add_test(NAME examples.ex2b
-COMMAND $<TARGET_FILE:phreeqc> ${PROJECT_SOURCE_DIR}/examples/ex2b ex2b.out ${PROJECT_SOURCE_DIR}/database/phreeqc.dat ex2b.log
+  COMMAND $<TARGET_FILE:phreeqc> ../examples/ex2b ex2b.out ../database/phreeqc.dat ex2b.log
 )
 
 # ex3
+configure_file(ex3 ex3 COPYONLY)
 add_test(NAME examples.ex3
-COMMAND $<TARGET_FILE:phreeqc> ${PROJECT_SOURCE_DIR}/examples/ex3 ex3.out ${PROJECT_SOURCE_DIR}/database/phreeqc.dat ex3.log
+  COMMAND $<TARGET_FILE:phreeqc> ../examples/ex3 ex3.out ../database/phreeqc.dat ex3.log
 )
 
 # ex4
+configure_file(ex4 ex4 COPYONLY)
 add_test(NAME examples.ex4
-COMMAND $<TARGET_FILE:phreeqc> ${PROJECT_SOURCE_DIR}/examples/ex4 ex4.out ${PROJECT_SOURCE_DIR}/database/phreeqc.dat ex4.log
+  COMMAND $<TARGET_FILE:phreeqc> ../examples/ex4 ex4.out ../database/phreeqc.dat ex4.log
 )
 
 # ex5
+configure_file(ex5 ex5 COPYONLY)
 add_test(NAME examples.ex5
-COMMAND $<TARGET_FILE:phreeqc> ${PROJECT_SOURCE_DIR}/examples/ex5 ex5.out ${PROJECT_SOURCE_DIR}/database/phreeqc.dat ex5.log
+  COMMAND $<TARGET_FILE:phreeqc> ../examples/ex5 ex5.out ../database/phreeqc.dat ex5.log
 )
 
 # ex6
+configure_file(ex6 ex6 COPYONLY)
 add_test(NAME examples.ex6
-COMMAND $<TARGET_FILE:phreeqc> ${PROJECT_SOURCE_DIR}/examples/ex6 ex6.out ${PROJECT_SOURCE_DIR}/database/phreeqc.dat ex6.log
+  COMMAND $<TARGET_FILE:phreeqc> ../examples/ex6 ex6.out ../database/phreeqc.dat ex6.log
 )
 
 # ex7
+configure_file(ex7 ex7 COPYONLY)
 add_test(NAME examples.ex7
-COMMAND $<TARGET_FILE:phreeqc> ${PROJECT_SOURCE_DIR}/examples/ex7 ex7.out ${PROJECT_SOURCE_DIR}/database/phreeqc.dat ex7.log
+  COMMAND $<TARGET_FILE:phreeqc> ../examples/ex7 ex7.out ../database/phreeqc.dat ex7.log
 )
 
 # ex8
+configure_file(ex8 ex8 COPYONLY)
 add_test(NAME examples.ex8
-COMMAND $<TARGET_FILE:phreeqc> ${PROJECT_SOURCE_DIR}/examples/ex8 ex8.out ${PROJECT_SOURCE_DIR}/database/phreeqc.dat ex8.log
+  COMMAND $<TARGET_FILE:phreeqc> ../examples/ex8 ex8.out ../database/phreeqc.dat ex8.log
 )
 
 # ex9
+configure_file(ex9 ex9 COPYONLY)
 add_test(NAME examples.ex9
-COMMAND $<TARGET_FILE:phreeqc> ${PROJECT_SOURCE_DIR}/examples/ex9 ex9.out ${PROJECT_SOURCE_DIR}/database/phreeqc.dat ex9.log
+  COMMAND $<TARGET_FILE:phreeqc> ../examples/ex9 ex9.out ../database/phreeqc.dat ex9.log
 )
 
 # ex10
+configure_file(ex10 ex10 COPYONLY)
 add_test(NAME examples.ex10
-COMMAND $<TARGET_FILE:phreeqc> ${PROJECT_SOURCE_DIR}/examples/ex10 ex10.out ${PROJECT_SOURCE_DIR}/database/phreeqc.dat ex10.log
+  COMMAND $<TARGET_FILE:phreeqc> ../examples/ex10 ex10.out ../database/phreeqc.dat ex10.log
 )
 
 # ex11
+configure_file(ex11 ex11 COPYONLY)
 add_test(NAME examples.ex11
-COMMAND $<TARGET_FILE:phreeqc> ${PROJECT_SOURCE_DIR}/examples/ex11 ex11.out ${PROJECT_SOURCE_DIR}/database/phreeqc.dat ex11.log
+  COMMAND $<TARGET_FILE:phreeqc> ../examples/ex11 ex11.out ../database/phreeqc.dat ex11.log
 )
 
 # ex12
+configure_file(ex12 ex12 COPYONLY)
 add_test(NAME examples.ex12
-COMMAND $<TARGET_FILE:phreeqc> ${PROJECT_SOURCE_DIR}/examples/ex12 ex12.out ${PROJECT_SOURCE_DIR}/database/phreeqc.dat ex12.log
+  COMMAND $<TARGET_FILE:phreeqc> ../examples/ex12 ex12.out ../database/phreeqc.dat ex12.log
 )
 
 # ex12a
+configure_file(ex12a ex12a COPYONLY)
 add_test(NAME examples.ex12a
-COMMAND $<TARGET_FILE:phreeqc> ${PROJECT_SOURCE_DIR}/examples/ex12a ex12a.out ${PROJECT_SOURCE_DIR}/database/phreeqc.dat ex12a.log
+  COMMAND $<TARGET_FILE:phreeqc> ../examples/ex12a ex12a.out ../database/phreeqc.dat ex12a.log
 )
 
 # ex13a
+configure_file(ex13a ex13a COPYONLY)
 add_test(NAME examples.ex13a
-COMMAND $<TARGET_FILE:phreeqc> ${PROJECT_SOURCE_DIR}/examples/ex13a ex13a.out ${PROJECT_SOURCE_DIR}/database/phreeqc.dat ex13a.log
+  COMMAND $<TARGET_FILE:phreeqc> ../examples/ex13a ex13a.out ../database/phreeqc.dat ex13a.log
 )
 
 # ex13b
+configure_file(ex13b ex13b COPYONLY)
 add_test(NAME examples.ex13b
-COMMAND $<TARGET_FILE:phreeqc> ${PROJECT_SOURCE_DIR}/examples/ex13b ex13b.out ${PROJECT_SOURCE_DIR}/database/phreeqc.dat ex13b.log
+  COMMAND $<TARGET_FILE:phreeqc> ../examples/ex13b ex13b.out ../database/phreeqc.dat ex13b.log
 )
 
 # ex13c
+configure_file(ex13c ex13c COPYONLY)
 add_test(NAME examples.ex13c
-COMMAND $<TARGET_FILE:phreeqc> ${PROJECT_SOURCE_DIR}/examples/ex13c ex13c.out ${PROJECT_SOURCE_DIR}/database/phreeqc.dat ex13c.log
+  COMMAND $<TARGET_FILE:phreeqc> ../examples/ex13c ex13c.out ../database/phreeqc.dat ex13c.log
 )
 
 # ex13ac
+configure_file(ex13ac ex13ac COPYONLY)
 add_test(NAME examples.ex13ac
-COMMAND $<TARGET_FILE:phreeqc> ${PROJECT_SOURCE_DIR}/examples/ex13ac ex13ac.out ${PROJECT_SOURCE_DIR}/database/phreeqc.dat ex13ac.log
+  COMMAND $<TARGET_FILE:phreeqc> ../examples/ex13ac ex13ac.out ../database/phreeqc.dat ex13ac.log
 )
 
 # ex14
+configure_file(ex14 ex14 COPYONLY)
 add_test(NAME examples.ex14
-COMMAND $<TARGET_FILE:phreeqc> ${PROJECT_SOURCE_DIR}/examples/ex14 ex14.out ${PROJECT_SOURCE_DIR}/database/phreeqc.dat ex14.log
+  COMMAND $<TARGET_FILE:phreeqc> ../examples/ex14 ex14.out ../database/phreeqc.dat ex14.log
 )
 
 # ex15
+configure_file(ex15 ex15 COPYONLY)
+configure_file(ex15.dat ex15.dat COPYONLY)
 add_test(NAME examples.ex15
-COMMAND $<TARGET_FILE:phreeqc> ${PROJECT_SOURCE_DIR}/examples/ex15 ex15.out ${PROJECT_SOURCE_DIR}/examples/ex15.dat ex15.log
+  COMMAND $<TARGET_FILE:phreeqc> ../examples/ex15 ex15.out ../examples/ex15.dat ex15.log
 )
 
 # ex15a
+configure_file(ex15a ex15a COPYONLY)
 add_test(NAME examples.ex15a
-COMMAND $<TARGET_FILE:phreeqc> ${PROJECT_SOURCE_DIR}/examples/ex15a ex15a.out ${PROJECT_SOURCE_DIR}/examples/ex15.dat ex15a.log
+  COMMAND $<TARGET_FILE:phreeqc> ../examples/ex15a ex15a.out ../examples/ex15.dat ex15a.log
 )
 
 # ex15b
+configure_file(ex15b ex15b COPYONLY)
 add_test(NAME examples.ex15b
-COMMAND $<TARGET_FILE:phreeqc> ${PROJECT_SOURCE_DIR}/examples/ex15b ex15b.out ${PROJECT_SOURCE_DIR}/examples/ex15.dat ex15b.log
+  COMMAND $<TARGET_FILE:phreeqc> ../examples/ex15b ex15b.out ../examples/ex15.dat ex15b.log
 )
 
 # ex16
+configure_file(ex16 ex16 COPYONLY)
 add_test(NAME examples.ex16
-COMMAND $<TARGET_FILE:phreeqc> ${PROJECT_SOURCE_DIR}/examples/ex16 ex16.out ${PROJECT_SOURCE_DIR}/database/phreeqc.dat ex16.log
+  COMMAND $<TARGET_FILE:phreeqc> ../examples/ex16 ex16.out ../database/phreeqc.dat ex16.log
 )
 	
 # ex17
+configure_file(ex17 ex17 COPYONLY)
 add_test(NAME examples.ex17
-COMMAND $<TARGET_FILE:phreeqc> ${PROJECT_SOURCE_DIR}/examples/ex17 ex17.out ${PROJECT_SOURCE_DIR}/database/pitzer.dat ex17.log
+  COMMAND $<TARGET_FILE:phreeqc> ../examples/ex17 ex17.out ../database/pitzer.dat ex17.log
 )
 
 # ex17b
+configure_file(ex17b ex17b COPYONLY)
 add_test(NAME examples.ex17b
-COMMAND $<TARGET_FILE:phreeqc> ${PROJECT_SOURCE_DIR}/examples/ex17b ex17b.out ${PROJECT_SOURCE_DIR}/database/pitzer.dat ex17b.log
+  COMMAND $<TARGET_FILE:phreeqc> ../examples/ex17b ex17b.out ../database/pitzer.dat ex17b.log
 )
 
 # ex18
+configure_file(ex18 ex18 COPYONLY)
 add_test(NAME examples.ex18
-COMMAND $<TARGET_FILE:phreeqc> ${PROJECT_SOURCE_DIR}/examples/ex18 ex18.out ${PROJECT_SOURCE_DIR}/database/phreeqc.dat ex18.log
+  COMMAND $<TARGET_FILE:phreeqc> ../examples/ex18 ex18.out ../database/phreeqc.dat ex18.log
 )
 
 # ex19
+configure_file(ex19 ex19 COPYONLY)
 add_test(NAME examples.ex19
-COMMAND $<TARGET_FILE:phreeqc> ${PROJECT_SOURCE_DIR}/examples/ex19 ex19.out ${PROJECT_SOURCE_DIR}/database/phreeqc.dat ex19.log
+  COMMAND $<TARGET_FILE:phreeqc> ../examples/ex19 ex19.out ../database/phreeqc.dat ex19.log
 )
 
 # ex19b
+configure_file(ex19b ex19b COPYONLY)
 add_test(NAME examples.ex19b
-COMMAND $<TARGET_FILE:phreeqc> ${PROJECT_SOURCE_DIR}/examples/ex19b ex19b.out ${PROJECT_SOURCE_DIR}/database/phreeqc.dat ex19b.log
+  COMMAND $<TARGET_FILE:phreeqc> ../examples/ex19b ex19b.out ../database/phreeqc.dat ex19b.log
 )
 
 # ex20a
+configure_file(ex20a ex20a COPYONLY)
 add_test(NAME examples.ex20a
-COMMAND $<TARGET_FILE:phreeqc> ${PROJECT_SOURCE_DIR}/examples/ex20a ex20a.out ${PROJECT_SOURCE_DIR}/database/iso.dat ex20a.log
+  COMMAND $<TARGET_FILE:phreeqc> ../examples/ex20a ex20a.out ../database/iso.dat ex20a.log
 )
 
 # ex20b
+configure_file(ex20b ex20b COPYONLY)
 add_test(NAME examples.ex20b
-COMMAND $<TARGET_FILE:phreeqc> ${PROJECT_SOURCE_DIR}/examples/ex20b ex20b.out ${PROJECT_SOURCE_DIR}/database/iso.dat ex20b.log
+  COMMAND $<TARGET_FILE:phreeqc> ../examples/ex20b ex20b.out ../database/iso.dat ex20b.log
 )
 
 # ex21
+configure_file(ex21 ex21 COPYONLY)
 add_test(NAME examples.ex21
-COMMAND $<TARGET_FILE:phreeqc> ${PROJECT_SOURCE_DIR}/examples/ex21 ex21.out ${PROJECT_SOURCE_DIR}/database/phreeqc.dat ex21.log
+  COMMAND $<TARGET_FILE:phreeqc> ../examples/ex21 ex21.out ../database/phreeqc.dat ex21.log
 )
 
 # ex22
+configure_file(ex22 ex22 COPYONLY)
 add_test(NAME examples.ex22
-COMMAND $<TARGET_FILE:phreeqc> ${PROJECT_SOURCE_DIR}/examples/ex22 ex22.out ${PROJECT_SOURCE_DIR}/database/phreeqc.dat ex22.log
+  COMMAND $<TARGET_FILE:phreeqc> ../examples/ex22 ex22.out ../database/phreeqc.dat ex22.log
 )
 
 # Note when setting labels we can't use the following:
diff --git a/ex1.out b/ex1.out
index 02122a81..be4a317d 100644
--- a/ex1.out
+++ b/ex1.out
@@ -111,7 +111,7 @@ Initial solution 1.	SEAWATER FROM NORDSTROM AND OTHERS (1979)
 	N(-3)             1.724e-06   1.724e-06
 	N(5)              4.847e-06   4.847e-06
 	Na                4.854e-01   4.854e-01
-	O(0)              4.376e-04   4.376e-04  Equilibrium with O2(g)
+	O(0)              4.377e-04   4.377e-04  Equilibrium with O2(g)
 	S(6)              2.926e-02   2.926e-02
 	Si                7.382e-05   7.382e-05
 	U                 1.437e-08   1.437e-08
@@ -120,202 +120,210 @@ Initial solution 1.	SEAWATER FROM NORDSTROM AND OTHERS (1979)
 
                                        pH  =   8.220    
                                        pe  =   8.451    
-      Specific Conductance (�S/cm,  25�C)  = 52630
-                          Density (g/cm�)  =   1.02323
-                               Volume (L)  =   1.01282
+      Specific Conductance (µS/cm,  25°C)  = 52731
+                          Density (g/cm³)  =   1.02327
+                               Volume (L)  =   1.01279
+                        Viscosity (mPa s)  =   0.95702
                         Activity of water  =   0.981
-                 Ionic strength (mol/kgw)  =   6.747e-01
+                 Ionic strength (mol/kgw)  =   6.741e-01
                        Mass of water (kg)  =   1.000e+00
-                    Total carbon (mol/kg)  =   2.182e-03
-                       Total CO2 (mol/kg)  =   2.182e-03
-                         Temperature (�C)  =  25.00
+                    Total carbon (mol/kg)  =   2.239e-03
+                       Total CO2 (mol/kg)  =   2.239e-03
+                         Temperature (°C)  =  25.00
                   Electrical balance (eq)  =   7.936e-04
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.07
                                Iterations  =   7
-                                  Total H  = 1.110147e+02
-                                  Total O  = 5.563054e+01
+                                  Total H  = 1.110148e+02
+                                  Total O  = 5.563071e+01
 
 ---------------------------------Redox couples---------------------------------
 
 	Redox couple             pe  Eh (volts)
 
-	N(-3)/N(5)           4.6750      0.2766
-	O(-2)/O(0)          12.4062      0.7339
+	N(-3)/N(5)           4.6754      0.2766
+	O(-2)/O(0)          12.4061      0.7339
 
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm�/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
    OH-             2.705e-06   1.647e-06    -5.568    -5.783    -0.215     -2.63
-   H+              7.984e-09   6.026e-09    -8.098    -8.220    -0.122      0.00
+   H+              7.983e-09   6.026e-09    -8.098    -8.220    -0.122      0.00
    H2O             5.551e+01   9.806e-01     1.744    -0.009     0.000     18.07
-C(4)          2.182e-03
-   HCO3-           1.485e-03   1.003e-03    -2.828    -2.999    -0.171     26.98
-   MgHCO3+         2.560e-04   1.610e-04    -3.592    -3.793    -0.201      5.82
-   NaHCO3          1.658e-04   1.936e-04    -3.781    -3.713     0.067      1.80
-   MgCO3           8.747e-05   1.022e-04    -4.058    -3.991     0.067    -17.09
-   NaCO3-          6.682e-05   4.990e-05    -4.175    -4.302    -0.127      2.88
-   CaHCO3+         4.453e-05   3.081e-05    -4.351    -4.511    -0.160      9.96
-   CO3-2           3.752e-05   7.803e-06    -4.426    -5.108    -0.682     -1.97
-   CaCO3           2.703e-05   3.158e-05    -4.568    -4.501     0.067    -14.60
-   CO2             1.186e-05   1.385e-05    -4.926    -4.858     0.067     34.43
-   UO2(CO3)3-4     1.252e-08   1.173e-10    -7.902    -9.931    -2.028     (0)  
-   UO2(CO3)2-2     1.837e-09   5.716e-10    -8.736    -9.243    -0.507     (0)  
-   MnCO3           2.550e-10   2.979e-10    -9.593    -9.526     0.067     (0)  
-   MnHCO3+         6.475e-11   4.294e-11   -10.189   -10.367    -0.178     (0)  
-   UO2CO3          7.662e-12   8.950e-12   -11.116   -11.048     0.067     (0)  
-   (CO2)2          3.015e-12   3.522e-12   -11.521   -11.453     0.067     68.87
-   FeCO3           1.796e-20   2.098e-20   -19.746   -19.678     0.067     (0)  
-   FeHCO3+         1.505e-20   1.124e-20   -19.823   -19.949    -0.127     (0)  
+C(4)          2.239e-03
+   HCO3-           1.572e-03   1.062e-03    -2.804    -2.974    -0.170     26.61
+   MgHCO3+         2.743e-04   1.725e-04    -3.562    -3.763    -0.201      5.82
+   NaHCO3          1.700e-04   2.429e-04    -3.770    -3.615     0.155     28.00
+   MgCO3           9.375e-05   1.095e-04    -4.028    -3.961     0.067    -17.09
+   CaHCO3+         4.751e-05   3.287e-05    -4.323    -4.483    -0.160      9.96
+   CO3-2           3.972e-05   8.263e-06    -4.401    -5.083    -0.682     -0.40
+   CaCO3           2.884e-05   3.369e-05    -4.540    -4.473     0.067    -14.60
+   CO2             1.324e-05   1.467e-05    -4.878    -4.834     0.044     34.43
+   UO2(CO3)3-4     1.262e-08   1.180e-10    -7.899    -9.928    -2.029     (0)  
+   UO2(CO3)2-2     1.746e-09   5.430e-10    -8.758    -9.265    -0.507     (0)  
+   MnCO3           2.699e-10   3.153e-10    -9.569    -9.501     0.067     (0)  
+   MnHCO3+         6.852e-11   4.545e-11   -10.164   -10.342    -0.178     (0)  
+   UO2CO3          6.874e-12   8.028e-12   -11.163   -11.095     0.067     (0)  
+   (CO2)2          3.382e-12   3.949e-12   -11.471   -11.403     0.067     68.87
+   FeCO3           1.902e-20   2.222e-20   -19.721   -19.653     0.067     (0)  
+   FeHCO3+         1.593e-20   1.190e-20   -19.798   -19.924    -0.127     (0)  
 Ca            1.066e-02
-   Ca+2            9.634e-03   2.409e-03    -2.016    -2.618    -0.602    -16.69
-   CaSO4           9.548e-04   1.115e-03    -3.020    -2.953     0.067      7.50
-   CaHCO3+         4.453e-05   3.081e-05    -4.351    -4.511    -0.160      9.96
-   CaCO3           2.703e-05   3.158e-05    -4.568    -4.501     0.067    -14.60
-   CaOH+           8.711e-08   6.505e-08    -7.060    -7.187    -0.127     (0)  
-   CaHSO4+         5.915e-11   4.418e-11   -10.228   -10.355    -0.127     (0)  
+   Ca+2            9.706e-03   2.427e-03    -2.013    -2.615    -0.602    -16.70
+   CaSO4           8.788e-04   1.026e-03    -3.056    -2.989     0.067      7.50
+   CaHCO3+         4.751e-05   3.287e-05    -4.323    -4.483    -0.160      9.96
+   CaCO3           2.884e-05   3.369e-05    -4.540    -4.473     0.067    -14.60
+   CaOH+           8.777e-08   6.554e-08    -7.057    -7.183    -0.127     (0)  
+   CaHSO4+         5.444e-11   4.065e-11   -10.264   -10.391    -0.127     (0)  
 Cl            5.657e-01
    Cl-             5.657e-01   3.568e-01    -0.247    -0.448    -0.200     18.79
-   MnCl+           1.053e-09   6.985e-10    -8.977    -9.156    -0.178     -2.79
-   MnCl2           9.314e-11   1.088e-10   -10.031    -9.963     0.067     85.89
+   MnCl+           1.053e-09   6.982e-10    -8.978    -9.156    -0.178     -2.79
+   HCl             3.826e-10   7.407e-10    -9.417    -9.130     0.287     (0)  
+   MnCl2           9.313e-11   1.088e-10   -10.031    -9.964     0.067     85.89
    MnCl3-          1.612e-11   1.069e-11   -10.793   -10.971    -0.178     45.79
-   FeCl+2          1.519e-18   2.939e-19   -17.818   -18.532    -0.713     (0)  
+   FeCl+2          1.518e-18   2.939e-19   -17.819   -18.532    -0.713     (0)  
    FeCl2+          7.062e-19   4.684e-19   -18.151   -18.329    -0.178     (0)  
-   FeCl+           7.392e-20   5.521e-20   -19.131   -19.258    -0.127     (0)  
+   FeCl+           7.393e-20   5.521e-20   -19.131   -19.258    -0.127     (0)  
    FeCl3           1.431e-20   1.671e-20   -19.844   -19.777     0.067     (0)  
-Fe(2)         6.492e-19
-   Fe+2            4.892e-19   1.121e-19   -18.311   -18.950    -0.640    -20.71
-   FeCl+           7.392e-20   5.521e-20   -19.131   -19.258    -0.127     (0)  
-   FeSO4           4.443e-20   5.190e-20   -19.352   -19.285     0.067     18.97
-   FeCO3           1.796e-20   2.098e-20   -19.746   -19.678     0.067     (0)  
-   FeHCO3+         1.505e-20   1.124e-20   -19.823   -19.949    -0.127     (0)  
-   FeOH+           8.698e-21   5.768e-21   -20.061   -20.239    -0.178     (0)  
-   Fe(OH)2         6.840e-24   7.990e-24   -23.165   -23.097     0.067     (0)  
-   Fe(OH)3-        7.284e-26   4.831e-26   -25.138   -25.316    -0.178     (0)  
-   FeHSO4+         2.753e-27   2.056e-27   -26.560   -26.687    -0.127     (0)  
+Fe(2)         6.471e-19
+   Fe+2            4.889e-19   1.121e-19   -18.311   -18.950    -0.640    -20.71
+   FeCl+           7.393e-20   5.521e-20   -19.131   -19.258    -0.127     (0)  
+   FeSO4           4.059e-20   4.740e-20   -19.392   -19.324     0.067     18.97
+   FeCO3           1.902e-20   2.222e-20   -19.721   -19.653     0.067     (0)  
+   FeHCO3+         1.593e-20   1.190e-20   -19.798   -19.924    -0.127     (0)  
+   FeOH+           8.696e-21   5.768e-21   -20.061   -20.239    -0.178     (0)  
+   Fe(OH)2         6.840e-24   7.989e-24   -23.165   -23.098     0.067     (0)  
+   Fe(OH)3-        7.282e-26   4.830e-26   -25.138   -25.316    -0.178     (0)  
+   FeHSO4+         2.514e-27   1.877e-27   -26.600   -26.726    -0.127     (0)  
 Fe(3)         3.711e-08
    Fe(OH)3         2.771e-08   3.237e-08    -7.557    -7.490     0.067     (0)  
-   Fe(OH)4-        7.114e-09   4.804e-09    -8.148    -8.318    -0.171     (0)  
-   Fe(OH)2+        2.287e-09   1.544e-09    -8.641    -8.811    -0.171     (0)  
-   FeOH+2          1.481e-13   2.866e-14   -12.829   -13.543    -0.713     (0)  
-   FeCl+2          1.519e-18   2.939e-19   -17.818   -18.532    -0.713     (0)  
-   FeSO4+          1.174e-18   7.786e-19   -17.930   -18.109    -0.178     (0)  
+   Fe(OH)4-        7.113e-09   4.804e-09    -8.148    -8.318    -0.170     (0)  
+   Fe(OH)2+        2.286e-09   1.544e-09    -8.641    -8.811    -0.170     (0)  
+   FeOH+2          1.480e-13   2.865e-14   -12.830   -13.543    -0.713     (0)  
+   FeCl+2          1.518e-18   2.939e-19   -17.819   -18.532    -0.713     (0)  
+   FeSO4+          1.072e-18   7.111e-19   -17.970   -18.148    -0.178     (0)  
    FeCl2+          7.062e-19   4.684e-19   -18.151   -18.329    -0.178     (0)  
-   Fe+3            3.432e-19   2.727e-20   -18.464   -19.564    -1.100     (0)  
-   Fe(SO4)2-       5.939e-20   4.436e-20   -19.226   -19.353    -0.127     (0)  
+   Fe+3            3.430e-19   2.727e-20   -18.465   -19.564    -1.100     (0)  
+   Fe(SO4)2-       4.955e-20   3.700e-20   -19.305   -19.432    -0.127     (0)  
    FeCl3           1.431e-20   1.671e-20   -19.844   -19.777     0.067     (0)  
-   Fe2(OH)2+4      2.359e-24   2.210e-26   -23.627   -25.656    -2.028     (0)  
-   FeHSO4+2        4.038e-26   1.256e-26   -25.394   -25.901    -0.507     (0)  
-   Fe3(OH)4+5      1.053e-29   7.130e-33   -28.978   -32.147    -3.169     (0)  
+   Fe2(OH)2+4      2.362e-24   2.210e-26   -23.627   -25.656    -2.029     (0)  
+   FeHSO4+2        3.689e-26   1.147e-26   -25.433   -25.940    -0.507     (0)  
+   Fe3(OH)4+5      1.055e-29   7.127e-33   -28.977   -32.147    -3.170     (0)  
 H(0)          0.000e+00
    H2              0.000e+00   0.000e+00   -44.470   -44.402     0.067     28.61
 K             1.058e-02
-   K+              1.040e-02   6.483e-03    -1.983    -2.188    -0.205      9.66
-   KSO4-           1.756e-04   1.186e-04    -3.755    -3.926    -0.171     34.85
+   K+              1.043e-02   6.501e-03    -1.982    -2.187    -0.205      9.66
+   KSO4-           1.471e-04   5.683e-05    -3.832    -4.245    -0.413     32.21
 Mg            5.507e-02
-   Mg+2            4.754e-02   1.372e-02    -1.323    -1.863    -0.540    -20.41
-   MgSO4           7.170e-03   8.375e-03    -2.144    -2.077     0.067      5.84
-   MgHCO3+         2.560e-04   1.610e-04    -3.592    -3.793    -0.201      5.82
-   MgCO3           8.747e-05   1.022e-04    -4.058    -3.991     0.067    -17.09
-   MgOH+           1.151e-05   8.107e-06    -4.939    -5.091    -0.152     (0)  
+   Mg+2            4.811e-02   1.389e-02    -1.318    -1.857    -0.540    -20.41
+   MgSO4           6.339e-03   8.646e-03    -2.198    -2.063     0.135     -0.83
+   MgHCO3+         2.743e-04   1.725e-04    -3.562    -3.763    -0.201      5.82
+   Mg(SO4)2-2      2.394e-04   6.773e-05    -3.621    -4.169    -0.548     48.54
+   MgCO3           9.375e-05   1.095e-04    -4.028    -3.961     0.067    -17.09
+   MgOH+           1.164e-05   8.204e-06    -4.934    -5.086    -0.152     (0)  
 Mn(2)         3.773e-09
-   Mn+2            2.097e-09   4.806e-10    -8.678    -9.318    -0.640    -16.36
-   MnCl+           1.053e-09   6.985e-10    -8.977    -9.156    -0.178     -2.79
-   MnCO3           2.550e-10   2.979e-10    -9.593    -9.526     0.067     (0)  
-   MnSO4           1.905e-10   2.225e-10    -9.720    -9.653     0.067     22.54
-   MnCl2           9.314e-11   1.088e-10   -10.031    -9.963     0.067     85.89
-   MnHCO3+         6.475e-11   4.294e-11   -10.189   -10.367    -0.178     (0)  
+   Mn+2            2.095e-09   4.803e-10    -8.679    -9.318    -0.640    -16.36
+   MnCl+           1.053e-09   6.982e-10    -8.978    -9.156    -0.178     -2.79
+   MnCO3           2.699e-10   3.153e-10    -9.569    -9.501     0.067     (0)  
+   MnSO4           1.739e-10   2.031e-10    -9.760    -9.692     0.067     22.54
+   MnCl2           9.313e-11   1.088e-10   -10.031    -9.964     0.067     85.89
+   MnHCO3+         6.852e-11   4.545e-11   -10.164   -10.342    -0.178     (0)  
    MnCl3-          1.612e-11   1.069e-11   -10.793   -10.971    -0.178     45.79
-   MnOH+           3.031e-12   2.010e-12   -11.518   -11.697    -0.178     (0)  
-   Mn(OH)3-        4.949e-20   3.282e-20   -19.305   -19.484    -0.178     (0)  
+   MnOH+           3.029e-12   2.009e-12   -11.519   -11.697    -0.178     (0)  
+   Mn(OH)3-        4.946e-20   3.281e-20   -19.306   -19.484    -0.178     (0)  
    Mn(NO3)2        1.325e-20   1.548e-20   -19.878   -19.810     0.067     41.04
-Mn(3)         5.279e-26
-   Mn+3            5.279e-26   4.195e-27   -25.277   -26.377    -1.100     (0)  
+Mn(3)         5.274e-26
+   Mn+3            5.274e-26   4.193e-27   -25.278   -26.377    -1.100     (0)  
 N(-3)         1.724e-06
-   NH4+            1.610e-06   9.048e-07    -5.793    -6.043    -0.250     18.44
-   NH3             7.326e-08   8.557e-08    -7.135    -7.068     0.067     24.42
-   NH4SO4-         4.064e-08   3.035e-08    -7.391    -7.518    -0.127     39.98
+   NH4+            1.597e-06   8.981e-07    -5.797    -6.047    -0.250     18.44
+   NH3             7.272e-08   8.494e-08    -7.138    -7.071     0.067     24.42
+   NH4SO4-         5.343e-08   2.752e-08    -7.272    -7.560    -0.288     40.39
 N(5)          4.847e-06
-   NO3-            4.847e-06   2.844e-06    -5.314    -5.546    -0.232     30.29
+   NO3-            4.847e-06   2.845e-06    -5.314    -5.546    -0.231     30.29
    Mn(NO3)2        1.325e-20   1.548e-20   -19.878   -19.810     0.067     41.04
 Na            4.854e-01
-   Na+             4.785e-01   3.434e-01    -0.320    -0.464    -0.144     -0.50
-   NaSO4-          6.637e-03   4.482e-03    -2.178    -2.349    -0.171     21.21
-   NaHCO3          1.658e-04   1.936e-04    -3.781    -3.713     0.067      1.80
-   NaCO3-          6.682e-05   4.990e-05    -4.175    -4.302    -0.127      2.88
-   NaOH            4.843e-17   5.657e-17   -16.315   -16.247     0.067     (0)  
-O(0)          4.376e-04
-   O2              2.188e-04   2.556e-04    -3.660    -3.592     0.067     30.40
+   Na+             4.769e-01   3.422e-01    -0.322    -0.466    -0.144     -0.50
+   NaSO4-          8.339e-03   3.180e-03    -2.079    -2.498    -0.419     20.67
+   NaHCO3          1.700e-04   2.429e-04    -3.770    -3.615     0.155     28.00
+   NaOH            4.827e-17   5.637e-17   -16.316   -16.249     0.067     (0)  
+O(0)          4.377e-04
+   O2              2.189e-04   2.556e-04    -3.660    -3.592     0.067     30.40
 S(6)          2.926e-02
-   SO4-2           1.432e-02   2.604e-03    -1.844    -2.584    -0.740     17.49
-   MgSO4           7.170e-03   8.375e-03    -2.144    -2.077     0.067      5.84
-   NaSO4-          6.637e-03   4.482e-03    -2.178    -2.349    -0.171     21.21
-   CaSO4           9.548e-04   1.115e-03    -3.020    -2.953     0.067      7.50
-   KSO4-           1.756e-04   1.186e-04    -3.755    -3.926    -0.171     34.85
-   NH4SO4-         4.064e-08   3.035e-08    -7.391    -7.518    -0.127     39.98
-   HSO4-           2.042e-09   1.525e-09    -8.690    -8.817    -0.127     40.96
-   MnSO4           1.905e-10   2.225e-10    -9.720    -9.653     0.067     22.54
-   CaHSO4+         5.915e-11   4.418e-11   -10.228   -10.355    -0.127     (0)  
-   FeSO4+          1.174e-18   7.786e-19   -17.930   -18.109    -0.178     (0)  
-   Fe(SO4)2-       5.939e-20   4.436e-20   -19.226   -19.353    -0.127     (0)  
-   FeSO4           4.443e-20   5.190e-20   -19.352   -19.285     0.067     18.97
-   FeHSO4+2        4.038e-26   1.256e-26   -25.394   -25.901    -0.507     (0)  
-   FeHSO4+         2.753e-27   2.056e-27   -26.560   -26.687    -0.127     (0)  
+   SO4-2           1.307e-02   2.378e-03    -1.884    -2.624    -0.740     17.77
+   NaSO4-          8.339e-03   3.180e-03    -2.079    -2.498    -0.419     20.67
+   MgSO4           6.339e-03   8.646e-03    -2.198    -2.063     0.135     -0.83
+   CaSO4           8.788e-04   1.026e-03    -3.056    -2.989     0.067      7.50
+   Mg(SO4)2-2      2.394e-04   6.773e-05    -3.621    -4.169    -0.548     48.54
+   KSO4-           1.471e-04   5.683e-05    -3.832    -4.245    -0.413     32.21
+   NH4SO4-         5.343e-08   2.752e-08    -7.272    -7.560    -0.288     40.39
+   HSO4-           1.866e-09   1.393e-09    -8.729    -8.856    -0.127     40.96
+   MnSO4           1.739e-10   2.031e-10    -9.760    -9.692     0.067     22.54
+   CaHSO4+         5.444e-11   4.065e-11   -10.264   -10.391    -0.127     (0)  
+   FeSO4+          1.072e-18   7.111e-19   -17.970   -18.148    -0.178     (0)  
+   Fe(SO4)2-       4.955e-20   3.700e-20   -19.305   -19.432    -0.127     (0)  
+   FeSO4           4.059e-20   4.740e-20   -19.392   -19.324     0.067     18.97
+   FeHSO4+2        3.689e-26   1.147e-26   -25.433   -25.940    -0.507     (0)  
+   FeHSO4+         2.514e-27   1.877e-27   -26.600   -26.726    -0.127     (0)  
 Si            7.382e-05
-   H4SiO4          7.061e-05   8.248e-05    -4.151    -4.084     0.067     52.08
-   H3SiO4-         3.210e-06   2.018e-06    -5.494    -5.695    -0.201     28.72
-   H2SiO4-2        1.096e-10   2.279e-11    -9.960   -10.642    -0.682     (0)  
-U(4)          1.088e-21
-   U(OH)5-         1.088e-21   8.128e-22   -20.963   -21.090    -0.127     (0)  
-   U(OH)4          1.738e-25   2.030e-25   -24.760   -24.692     0.067     (0)  
-   U+4             0.000e+00   0.000e+00   -46.972   -49.000    -2.028     (0)  
-U(5)          1.707e-18
-   UO2+            1.707e-18   1.275e-18   -17.768   -17.894    -0.127     (0)  
+   H4SiO4          7.061e-05   8.247e-05    -4.151    -4.084     0.067     52.08
+   H3SiO4-         3.209e-06   2.018e-06    -5.494    -5.695    -0.201     28.72
+   H2SiO4-2        1.095e-10   2.278e-11    -9.961   -10.642    -0.682     (0)  
+U(4)          9.204e-22
+   U(OH)5-         9.202e-22   6.872e-22   -21.036   -21.163    -0.127     (0)  
+   U(OH)4          1.470e-25   1.716e-25   -24.833   -24.765     0.067     (0)  
+   U+4             0.000e+00   0.000e+00   -47.044   -49.073    -2.029     (0)  
+U(5)          1.445e-18
+   UO2+            1.445e-18   1.079e-18   -17.840   -17.967    -0.127     (0)  
 U(6)          1.437e-08
-   UO2(CO3)3-4     1.252e-08   1.173e-10    -7.902    -9.931    -2.028     (0)  
-   UO2(CO3)2-2     1.837e-09   5.716e-10    -8.736    -9.243    -0.507     (0)  
-   UO2CO3          7.662e-12   8.950e-12   -11.116   -11.048     0.067     (0)  
-   UO2OH+          3.563e-14   2.661e-14   -13.448   -13.575    -0.127     (0)  
-   UO2+2           3.182e-16   9.898e-17   -15.497   -16.004    -0.507     (0)  
-   (UO2)2(OH)2+2   1.973e-21   6.139e-22   -20.705   -21.212    -0.507     (0)  
-   (UO2)3(OH)5+    3.387e-23   2.530e-23   -22.470   -22.597    -0.127     (0)  
+   UO2(CO3)3-4     1.262e-08   1.180e-10    -7.899    -9.928    -2.029     (0)  
+   UO2(CO3)2-2     1.746e-09   5.430e-10    -8.758    -9.265    -0.507     (0)  
+   UO2CO3          6.874e-12   8.028e-12   -11.163   -11.095     0.067     (0)  
+   UO2OH+          3.018e-14   2.254e-14   -13.520   -13.647    -0.127     (0)  
+   UO2+2           2.696e-16   8.384e-17   -15.569   -16.077    -0.507     (0)  
+   (UO2)2(OH)2+2   1.416e-21   4.405e-22   -20.849   -21.356    -0.507     (0)  
+   (UO2)3(OH)5+    2.059e-23   1.538e-23   -22.686   -22.813    -0.127     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
-  Anhydrite        -0.93     -5.20   -4.28  CaSO4
-  Aragonite         0.61     -7.73   -8.34  CaCO3
-  Calcite           0.75     -7.73   -8.48  CaCO3
+  Anhydrite        -0.96     -5.24   -4.28  CaSO4
+  Aragonite         0.64     -7.70   -8.34  CaCO3
+  Arcanite         -5.12     -7.00   -1.88  K2SO4
+  Calcite           0.78     -7.70   -8.48  CaCO3
   Chalcedony       -0.52     -4.07   -3.55  SiO2
-  Chrysotile        3.36     35.56   32.20  Mg3Si2O5(OH)4
-  CO2(g)           -3.39     -4.86   -1.47  CO2
-  Dolomite          2.39    -14.70  -17.09  CaMg(CO3)2
+  Chrysotile        3.37     35.57   32.20  Mg3Si2O5(OH)4
+  CO2(g)           -3.37     -4.83   -1.47  CO2
+  Dolomite          2.45    -14.64  -17.08  CaMg(CO3)2
+  Epsomite         -2.80     -4.54   -1.74  MgSO4:7H2O
   Fe(OH)3(a)        0.18      5.07    4.89  Fe(OH)3
   Goethite          6.08      5.08   -1.00  FeOOH
-  Gypsum           -0.64     -5.22   -4.58  CaSO4:2H2O
+  Gypsum           -0.67     -5.26   -4.58  CaSO4:2H2O
   H2(g)           -41.30    -44.40   -3.10  H2
   H2O(g)           -1.51     -0.01    1.50  H2O
   Halite           -2.48     -0.91    1.57  NaCl
   Hausmannite       1.55     62.58   61.03  Mn3O4
   Hematite         14.17     10.17   -4.01  Fe2O3
-  Jarosite-K       -7.57    -16.78   -9.21  KFe3(SO4)2(OH)6
+  Hexahydrite      -2.97     -4.53   -1.57  MgSO4:6H2O
+  Jarosite-K       -7.65    -16.86   -9.21  KFe3(SO4)2(OH)6
+  Kieserite        -3.33     -4.49   -1.16  MgSO4:H2O
   Manganite         2.39     27.73   25.34  MnOOH
-  Melanterite     -19.39    -21.59   -2.21  FeSO4:7H2O
-  NH3(g)           -8.86     -7.07    1.80  NH3
+  Melanterite     -19.42    -21.63   -2.21  FeSO4:7H2O
+  Mirabilite       -2.40     -3.64   -1.24  Na2SO4:10H2O
+  NH3(g)           -8.87     -7.07    1.80  NH3
   O2(g)            -0.70     -3.59   -2.89  O2	 Pressure   0.2 atm, phi 1.000
   Pyrochroite      -8.10      7.10   15.20  Mn(OH)2
   Pyrolusite        6.97     48.35   41.38  MnO2:H2O
   Quartz           -0.09     -4.07   -3.98  SiO2
-  Rhodochrosite    -3.30    -14.43  -11.13  MnCO3
-  Sepiolite         1.15     16.91   15.76  Mg2Si3O7.5OH:3H2O
-  Sepiolite(d)     -1.75     16.91   18.66  Mg2Si3O7.5OH:3H2O
-  Siderite        -13.17    -24.06  -10.89  FeCO3
+  Rhodochrosite    -3.27    -14.40  -11.13  MnCO3
+  Sepiolite         1.16     16.92   15.76  Mg2Si3O7.5OH:3H2O
+  Sepiolite(d)     -1.74     16.92   18.66  Mg2Si3O7.5OH:3H2O
+  Siderite        -13.14    -24.03  -10.89  FeCO3
   SiO2(a)          -1.35     -4.07   -2.71  SiO2
-  Sylvite          -3.54     -2.64    0.90  KCl
-  Talc              6.03     27.43   21.40  Mg3Si4O10(OH)2
-  Uraninite       -12.65    -16.14   -3.49  UO2
+  Sylvite          -3.53     -2.63    0.90  KCl
+  Talc              6.05     27.45   21.40  Mg3Si4O10(OH)2
+  Thenardite       -3.25     -3.56   -0.30  Na2SO4
+  Uraninite       -12.72    -16.21   -3.49  UO2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -328,7 +336,3 @@ End of simulation.
 Reading input data for simulation 2.
 ------------------------------------
 
--------------------------------
-End of Run after 0.015 Seconds.
--------------------------------
-
diff --git a/ex10.out b/ex10.out
index bbd3cb42..14307fca 100644
--- a/ex10.out
+++ b/ex10.out
@@ -119,16 +119,17 @@ Initial solution 1.
 
                                        pH  =   7.969      Charge balance
                                        pe  =   4.000    
-      Specific Conductance (�S/cm,  25�C)  = 661
-                          Density (g/cm�)  =   0.99755
+      Specific Conductance (µS/cm,  25°C)  = 676
+                          Density (g/cm³)  =   0.99755
                                Volume (L)  =   1.00309
+                        Viscosity (mPa s)  =   0.89349
                         Activity of water  =   1.000
                  Ionic strength (mol/kgw)  =   1.105e-02
                        Mass of water (kg)  =   1.000e+00
                  Total alkalinity (eq/kg)  =   7.864e-03
                        Total CO2 (mol/kg)  =   7.864e-03
-                         Temperature (�C)  =  25.00
-                  Electrical balance (eq)  =  -5.416e-15
+                         Temperature (°C)  =  25.00
+                  Electrical balance (eq)  =  -5.380e-15
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
                                Iterations  =   8
                                   Total H  = 1.110200e+02
@@ -137,29 +138,29 @@ Initial solution 1.
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm�/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
-   OH-             1.051e-06   9.415e-07    -5.978    -6.026    -0.048     -4.03
-   H+              1.181e-08   1.075e-08    -7.928    -7.969    -0.041      0.00
+   OH-             1.052e-06   9.419e-07    -5.978    -6.026    -0.048     -4.03
+   H+              1.180e-08   1.074e-08    -7.928    -7.969    -0.041      0.00
    H2O             5.551e+01   9.998e-01     1.744    -0.000     0.000     18.07
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00   -75.157   -75.156     0.001     35.46
+   CH4             0.000e+00   0.000e+00   -75.159   -75.158     0.001     35.46
 C(4)          7.864e-03
-   HCO3-           7.326e-03   6.602e-03    -2.135    -2.180    -0.045     24.78
+   HCO3-           7.326e-03   6.602e-03    -2.135    -2.180    -0.045     24.66
    CaHCO3+         2.211e-04   1.996e-04    -3.655    -3.700    -0.044      9.73
-   CO2             1.592e-04   1.596e-04    -3.798    -3.797     0.001     34.43
-   CaCO3           1.144e-04   1.147e-04    -3.942    -3.940     0.001    -14.60
-   CO3-2           4.368e-05   2.880e-05    -4.360    -4.541    -0.181     -4.99
-   (CO2)2          4.661e-10   4.673e-10    -9.331    -9.330     0.001     68.87
+   CO2             1.592e-04   1.595e-04    -3.798    -3.797     0.001     34.43
+   CaCO3           1.144e-04   1.147e-04    -3.941    -3.940     0.001    -14.60
+   CO3-2           4.369e-05   2.882e-05    -4.360    -4.540    -0.181     -3.76
+   (CO2)2          4.657e-10   4.669e-10    -9.332    -9.331     0.001     68.87
 Ca            3.932e-03
    Ca+2            3.596e-03   2.370e-03    -2.444    -2.625    -0.181    -17.91
    CaHCO3+         2.211e-04   1.996e-04    -3.655    -3.700    -0.044      9.73
-   CaCO3           1.144e-04   1.147e-04    -3.942    -3.940     0.001    -14.60
-   CaOH+           4.076e-08   3.659e-08    -7.390    -7.437    -0.047     (0)  
-H(0)          1.631e-27
-   H2              8.157e-28   8.178e-28   -27.088   -27.087     0.001     28.61
-O(0)          1.243e-38
-   O2              6.214e-39   6.230e-39   -38.207   -38.205     0.001     30.40
+   CaCO3           1.144e-04   1.147e-04    -3.941    -3.940     0.001    -14.60
+   CaOH+           4.077e-08   3.661e-08    -7.390    -7.436    -0.047     (0)  
+H(0)          1.630e-27
+   H2              8.150e-28   8.171e-28   -27.089   -27.088     0.001     28.61
+O(0)          1.245e-38
+   O2              6.225e-39   6.241e-39   -38.206   -38.205     0.001     30.40
 
 ------------------------------Saturation indices-------------------------------
 
@@ -167,11 +168,11 @@ O(0)          1.243e-38
 
   Aragonite         1.17     -7.17   -8.34  CaCO3
   Calcite           1.31     -7.17   -8.48  CaCO3
-  CH4(g)          -72.35    -75.16   -2.80  CH4
+  CH4(g)          -72.36    -75.16   -2.80  CH4
   CO2(g)           -2.33     -3.80   -1.47  CO2
   H2(g)           -23.99    -27.09   -3.10  H2
   H2O(g)           -1.50     -0.00    1.50  H2O
-  O2(g)           -35.31    -38.21   -2.89  O2
+  O2(g)           -35.31    -38.20   -2.89  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -191,60 +192,61 @@ Using pure phase assemblage 1.
 Phase               SI  log IAP  log K(T, P)   Initial       Final       Delta
 
 Aragonite         0.00    -8.34     -8.34    1.000e+01   9.993e+00  -6.582e-03
-CO2(g)           -0.01    -1.48     -1.47    1.000e+01   9.961e+00  -3.926e-02
+CO2(g)           -0.01    -1.48     -1.47    1.000e+01   9.961e+00  -3.934e-02
 
 -----------------------------Solution composition------------------------------
 
 	Elements           Molality       Moles
 
-	C                 5.372e-02   5.371e-02
+	C                 5.379e-02   5.378e-02
 	Ca                1.051e-02   1.051e-02
 
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.064      Charge balance
-                                       pe  =  11.924      Adjusted to redox equilibrium
-      Specific Conductance (�S/cm,  25�C)  = 1646
-                          Density (g/cm�)  =   0.99872
+                                       pe  =  11.821      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm,  25°C)  = 1713
+                          Density (g/cm³)  =   0.99872
                                Volume (L)  =   1.00431
+                        Viscosity (mPa s)  =   0.89762
                         Activity of water  =   0.999
                  Ionic strength (mol/kgw)  =   2.901e-02
                        Mass of water (kg)  =   9.999e-01
                  Total alkalinity (eq/kg)  =   2.103e-02
-                       Total CO2 (mol/kg)  =   5.372e-02
-                         Temperature (�C)  =  25.00
-                  Electrical balance (eq)  =   3.622e-12
+                       Total CO2 (mol/kg)  =   5.379e-02
+                         Temperature (°C)  =  25.00
+                  Electrical balance (eq)  =   2.415e-12
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
                                Iterations  =  10
                                   Total H  = 1.110200e+02
-                                  Total O  = 5.562792e+01
+                                  Total O  = 5.562807e+01
 
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm�/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
    H+              9.847e-07   8.621e-07    -6.007    -6.064    -0.058      0.00
    OH-             1.386e-08   1.173e-08    -7.858    -7.931    -0.073     -3.95
    H2O             5.551e+01   9.989e-01     1.744    -0.000     0.000     18.07
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -121.005  -121.002     0.003     35.46
-C(4)          5.372e-02
-   CO2             3.265e-02   3.287e-02    -1.486    -1.483     0.003     34.43
-   HCO3-           1.976e-02   1.694e-02    -1.704    -1.771    -0.067     24.88
+   CH4             0.000e+00   0.000e+00  -120.181  -120.178     0.003     35.46
+C(4)          5.379e-02
+   CO2             3.273e-02   3.287e-02    -1.485    -1.483     0.002     34.43
+   HCO3-           1.976e-02   1.694e-02    -1.704    -1.771    -0.067     24.77
    CaHCO3+         1.257e-03   1.082e-03    -2.901    -2.966    -0.065      9.77
    (CO2)2          1.970e-05   1.984e-05    -4.705    -4.703     0.003     68.87
    CaCO3           7.698e-06   7.750e-06    -5.114    -5.111     0.003    -14.60
-   CO3-2           1.704e-06   9.217e-07    -5.769    -6.035    -0.267     -4.74
+   CO3-2           1.704e-06   9.217e-07    -5.769    -6.035    -0.267     -3.47
 Ca            1.051e-02
    Ca+2            9.251e-03   5.005e-03    -2.034    -2.301    -0.267    -17.74
    CaHCO3+         1.257e-03   1.082e-03    -2.901    -2.966    -0.065      9.77
    CaCO3           7.698e-06   7.750e-06    -5.114    -5.111     0.003    -14.60
    CaOH+           1.130e-09   9.625e-10    -8.947    -9.017    -0.070     (0)  
-H(0)          1.481e-39
-   H2              7.406e-40   7.455e-40   -39.130   -39.128     0.003     28.61
-O(0)          1.487e-14
-   O2              7.435e-15   7.484e-15   -14.129   -14.126     0.003     30.40
+H(0)          2.380e-39
+   H2              1.190e-39   1.198e-39   -38.924   -38.922     0.003     28.61
+O(0)          5.758e-15
+   O2              2.879e-15   2.898e-15   -14.541   -14.538     0.003     30.40
 
 ------------------------------Saturation indices-------------------------------
 
@@ -252,11 +254,11 @@ O(0)          1.487e-14
 
   Aragonite         0.00     -8.34   -8.34  CaCO3
   Calcite           0.14     -8.34   -8.48  CaCO3
-  CH4(g)         -118.20   -121.00   -2.80  CH4
+  CH4(g)         -117.38   -120.18   -2.80  CH4
   CO2(g)           -0.01     -1.48   -1.47  CO2	 Pressure   1.0 atm, phi 0.995
-  H2(g)           -36.03    -39.13   -3.10  H2
+  H2(g)           -35.82    -38.92   -3.10  H2
   H2O(g)           -1.50     -0.00    1.50  H2O
-  O2(g)           -11.23    -14.13   -2.89  O2
+  O2(g)           -11.65    -14.54   -2.89  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -355,7 +357,7 @@ Log Sigma pi:           -8.3356e+00
 XAragonite:              9.9996e-01 
 XStrontianite:           4.2174e-05 
 XCa:                     9.9905e-01 
-XSr:                     9.5080e-04 
+XSr:                     9.5081e-04 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -392,7 +394,7 @@ Reaction step number:             4
 SrCO3 added:             4.0000e-05 
 Log Sigma pi:           -8.3345e+00 
 XAragonite:              9.9983e-01 
-XStrontianite:           1.6935e-04 
+XStrontianite:           1.6936e-04 
 XCa:                     9.9620e-01 
 XSr:                     3.7992e-03 
 Misc 1:                  4.8032e-03 
@@ -407,7 +409,7 @@ Log Sigma pi:           -8.3341e+00
 XAragonite:              9.9979e-01 
 XStrontianite:           2.1197e-04 
 XCa:                     9.9525e-01 
-XSr:                     4.7472e-03 
+XSr:                     4.7473e-03 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -589,7 +591,7 @@ Log Sigma pi:           -8.3286e+00
 XAragonite:              9.9918e-01 
 XStrontianite:           8.2052e-04 
 XCa:                     9.8205e-01 
-XSr:                     1.7949e-02 
+XSr:                     1.7950e-02 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -600,7 +602,7 @@ Reaction step number:            20
 SrCO3 added:             2.0000e-04 
 Log Sigma pi:           -8.3283e+00 
 XAragonite:              9.9914e-01 
-XStrontianite:           8.6486e-04 
+XStrontianite:           8.6487e-04 
 XCa:                     9.8111e-01 
 XSr:                     1.8887e-02 
 Misc 1:                  4.8032e-03 
@@ -654,7 +656,7 @@ Log Sigma pi:           -8.3267e+00
 XAragonite:              9.9896e-01 
 XStrontianite:           1.0434e-03 
 XCa:                     9.7737e-01 
-XSr:                     2.2632e-02 
+XSr:                     2.2633e-02 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -719,7 +721,7 @@ Log Sigma pi:           -8.3248e+00
 XAragonite:              9.9873e-01 
 XStrontianite:           1.2693e-03 
 XCa:                     9.7270e-01 
-XSr:                     2.7298e-02 
+XSr:                     2.7299e-02 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -797,7 +799,7 @@ Log Sigma pi:           -8.3224e+00
 XAragonite:              9.9846e-01 
 XStrontianite:           1.5445e-03 
 XCa:                     9.6712e-01 
-XSr:                     3.2875e-02 
+XSr:                     3.2876e-02 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -808,7 +810,7 @@ Reaction step number:            36
 SrCO3 added:             3.6000e-04 
 Log Sigma pi:           -8.3220e+00 
 XAragonite:              9.9841e-01 
-XStrontianite:           1.5908e-03 
+XStrontianite:           1.5909e-03 
 XCa:                     9.6620e-01 
 XSr:                     3.3803e-02 
 Misc 1:                  4.8032e-03 
@@ -834,7 +836,7 @@ Reaction step number:            38
 SrCO3 added:             3.8000e-04 
 Log Sigma pi:           -8.3213e+00 
 XAragonite:              9.9832e-01 
-XStrontianite:           1.6838e-03 
+XStrontianite:           1.6839e-03 
 XCa:                     9.6435e-01 
 XSr:                     3.5655e-02 
 Misc 1:                  4.8032e-03 
@@ -901,7 +903,7 @@ Log Sigma pi:           -8.3193e+00
 XAragonite:              9.9808e-01 
 XStrontianite:           1.9186e-03 
 XCa:                     9.5973e-01 
-XSr:                     4.0273e-02 
+XSr:                     4.0274e-02 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -927,7 +929,7 @@ Log Sigma pi:           -8.3185e+00
 XAragonite:              9.9799e-01 
 XStrontianite:           2.0134e-03 
 XCa:                     9.5788e-01 
-XSr:                     4.2116e-02 
+XSr:                     4.2117e-02 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -938,7 +940,7 @@ Reaction step number:            46
 SrCO3 added:             4.6000e-04 
 Log Sigma pi:           -8.3182e+00 
 XAragonite:              9.9794e-01 
-XStrontianite:           2.0610e-03 
+XStrontianite:           2.0611e-03 
 XCa:                     9.5696e-01 
 XSr:                     4.3037e-02 
 Misc 1:                  4.8032e-03 
@@ -953,7 +955,7 @@ Log Sigma pi:           -8.3178e+00
 XAragonite:              9.9789e-01 
 XStrontianite:           2.1088e-03 
 XCa:                     9.5604e-01 
-XSr:                     4.3956e-02 
+XSr:                     4.3957e-02 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -966,7 +968,7 @@ Log Sigma pi:           -8.3174e+00
 XAragonite:              9.9784e-01 
 XStrontianite:           2.1567e-03 
 XCa:                     9.5512e-01 
-XSr:                     4.4875e-02 
+XSr:                     4.4876e-02 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -992,7 +994,7 @@ Log Sigma pi:           -8.3166e+00
 XAragonite:              9.9775e-01 
 XStrontianite:           2.2528e-03 
 XCa:                     9.5329e-01 
-XSr:                     4.6711e-02 
+XSr:                     4.6712e-02 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -1005,7 +1007,7 @@ Log Sigma pi:           -8.3162e+00
 XAragonite:              9.9770e-01 
 XStrontianite:           2.3011e-03 
 XCa:                     9.5237e-01 
-XSr:                     4.7628e-02 
+XSr:                     4.7629e-02 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -1016,7 +1018,7 @@ Reaction step number:            52
 SrCO3 added:             5.2000e-04 
 Log Sigma pi:           -8.3158e+00 
 XAragonite:              9.9765e-01 
-XStrontianite:           2.3495e-03 
+XStrontianite:           2.3496e-03 
 XCa:                     9.5146e-01 
 XSr:                     4.8545e-02 
 Misc 1:                  4.8032e-03 
@@ -1031,7 +1033,7 @@ Log Sigma pi:           -8.3154e+00
 XAragonite:              9.9760e-01 
 XStrontianite:           2.3981e-03 
 XCa:                     9.5054e-01 
-XSr:                     4.9460e-02 
+XSr:                     4.9461e-02 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -1044,7 +1046,7 @@ Log Sigma pi:           -8.3150e+00
 XAragonite:              9.9755e-01 
 XStrontianite:           2.4468e-03 
 XCa:                     9.4962e-01 
-XSr:                     5.0375e-02 
+XSr:                     5.0376e-02 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -1057,7 +1059,7 @@ Log Sigma pi:           -8.3146e+00
 XAragonite:              9.9750e-01 
 XStrontianite:           2.4956e-03 
 XCa:                     9.4871e-01 
-XSr:                     5.1289e-02 
+XSr:                     5.1290e-02 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -1070,7 +1072,7 @@ Log Sigma pi:           -8.3143e+00
 XAragonite:              9.9746e-01 
 XStrontianite:           2.5446e-03 
 XCa:                     9.4780e-01 
-XSr:                     5.2203e-02 
+XSr:                     5.2204e-02 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -1083,7 +1085,7 @@ Log Sigma pi:           -8.3139e+00
 XAragonite:              9.9741e-01 
 XStrontianite:           2.5937e-03 
 XCa:                     9.4688e-01 
-XSr:                     5.3116e-02 
+XSr:                     5.3117e-02 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -1096,7 +1098,7 @@ Log Sigma pi:           -8.3135e+00
 XAragonite:              9.9736e-01 
 XStrontianite:           2.6430e-03 
 XCa:                     9.4597e-01 
-XSr:                     5.4028e-02 
+XSr:                     5.4029e-02 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -1135,7 +1137,7 @@ Log Sigma pi:           -8.3123e+00
 XAragonite:              9.9721e-01 
 XStrontianite:           2.7916e-03 
 XCa:                     9.4324e-01 
-XSr:                     5.6761e-02 
+XSr:                     5.6762e-02 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -1187,7 +1189,7 @@ Log Sigma pi:           -8.3107e+00
 XAragonite:              9.9701e-01 
 XStrontianite:           2.9918e-03 
 XCa:                     9.3960e-01 
-XSr:                     6.0395e-02 
+XSr:                     6.0396e-02 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -1200,7 +1202,7 @@ Log Sigma pi:           -8.3104e+00
 XAragonite:              9.9696e-01 
 XStrontianite:           3.0422e-03 
 XCa:                     9.3870e-01 
-XSr:                     6.1302e-02 
+XSr:                     6.1303e-02 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -1213,7 +1215,7 @@ Log Sigma pi:           -8.3100e+00
 XAragonite:              9.9691e-01 
 XStrontianite:           3.0927e-03 
 XCa:                     9.3779e-01 
-XSr:                     6.2208e-02 
+XSr:                     6.2209e-02 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -1226,7 +1228,7 @@ Log Sigma pi:           -8.3096e+00
 XAragonite:              9.9686e-01 
 XStrontianite:           3.1434e-03 
 XCa:                     9.3689e-01 
-XSr:                     6.3114e-02 
+XSr:                     6.3115e-02 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -1252,7 +1254,7 @@ Log Sigma pi:           -8.3088e+00
 XAragonite:              9.9675e-01 
 XStrontianite:           3.2453e-03 
 XCa:                     9.3508e-01 
-XSr:                     6.4923e-02 
+XSr:                     6.4924e-02 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -1265,7 +1267,7 @@ Log Sigma pi:           -8.3084e+00
 XAragonite:              9.9670e-01 
 XStrontianite:           3.2964e-03 
 XCa:                     9.3417e-01 
-XSr:                     6.5826e-02 
+XSr:                     6.5827e-02 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -1278,7 +1280,7 @@ Log Sigma pi:           -8.3080e+00
 XAragonite:              9.9665e-01 
 XStrontianite:           3.3477e-03 
 XCa:                     9.3327e-01 
-XSr:                     6.6729e-02 
+XSr:                     6.6730e-02 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -1289,9 +1291,9 @@ Reaction step number:            73
 SrCO3 added:             7.3000e-04 
 Log Sigma pi:           -8.3076e+00 
 XAragonite:              9.9660e-01 
-XStrontianite:           3.3991e-03 
+XStrontianite:           3.3992e-03 
 XCa:                     9.3237e-01 
-XSr:                     6.7631e-02 
+XSr:                     6.7632e-02 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -1302,9 +1304,9 @@ Reaction step number:            74
 SrCO3 added:             7.4000e-04 
 Log Sigma pi:           -8.3072e+00 
 XAragonite:              9.9655e-01 
-XStrontianite:           3.4507e-03 
+XStrontianite:           3.4508e-03 
 XCa:                     9.3147e-01 
-XSr:                     6.8533e-02 
+XSr:                     6.8534e-02 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -1330,7 +1332,7 @@ Log Sigma pi:           -8.3064e+00
 XAragonite:              9.9645e-01 
 XStrontianite:           3.5544e-03 
 XCa:                     9.2967e-01 
-XSr:                     7.0334e-02 
+XSr:                     7.0335e-02 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -1343,7 +1345,7 @@ Log Sigma pi:           -8.3061e+00
 XAragonite:              9.9639e-01 
 XStrontianite:           3.6065e-03 
 XCa:                     9.2877e-01 
-XSr:                     7.1233e-02 
+XSr:                     7.1234e-02 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -1356,7 +1358,7 @@ Log Sigma pi:           -8.3057e+00
 XAragonite:              9.9634e-01 
 XStrontianite:           3.6587e-03 
 XCa:                     9.2787e-01 
-XSr:                     7.2132e-02 
+XSr:                     7.2133e-02 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -1367,9 +1369,9 @@ Reaction step number:            79
 SrCO3 added:             7.9000e-04 
 Log Sigma pi:           -8.3053e+00 
 XAragonite:              9.9629e-01 
-XStrontianite:           3.7110e-03 
+XStrontianite:           3.7111e-03 
 XCa:                     9.2697e-01 
-XSr:                     7.3030e-02 
+XSr:                     7.3031e-02 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -1394,8 +1396,8 @@ SrCO3 added:             8.1000e-04
 Log Sigma pi:           -8.3045e+00 
 XAragonite:              9.9618e-01 
 XStrontianite:           3.8163e-03 
-XCa:                     9.2518e-01 
-XSr:                     7.4824e-02 
+XCa:                     9.2517e-01 
+XSr:                     7.4825e-02 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -1408,7 +1410,7 @@ Log Sigma pi:           -8.3041e+00
 XAragonite:              9.9613e-01 
 XStrontianite:           3.8691e-03 
 XCa:                     9.2428e-01 
-XSr:                     7.5720e-02 
+XSr:                     7.5721e-02 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -1421,7 +1423,7 @@ Log Sigma pi:           -8.3037e+00
 XAragonite:              9.9608e-01 
 XStrontianite:           3.9221e-03 
 XCa:                     9.2338e-01 
-XSr:                     7.6616e-02 
+XSr:                     7.6617e-02 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -1446,8 +1448,8 @@ SrCO3 added:             8.5000e-04
 Log Sigma pi:           -8.3029e+00 
 XAragonite:              9.9597e-01 
 XStrontianite:           4.0286e-03 
-XCa:                     9.2160e-01 
-XSr:                     7.8405e-02 
+XCa:                     9.2159e-01 
+XSr:                     7.8406e-02 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -1460,7 +1462,7 @@ Log Sigma pi:           -8.3025e+00
 XAragonite:              9.9592e-01 
 XStrontianite:           4.0821e-03 
 XCa:                     9.2070e-01 
-XSr:                     7.9298e-02 
+XSr:                     7.9299e-02 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -1471,9 +1473,9 @@ Reaction step number:            87
 SrCO3 added:             8.7000e-04 
 Log Sigma pi:           -8.3021e+00 
 XAragonite:              9.9586e-01 
-XStrontianite:           4.1357e-03 
+XStrontianite:           4.1358e-03 
 XCa:                     9.1981e-01 
-XSr:                     8.0191e-02 
+XSr:                     8.0192e-02 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -1484,9 +1486,9 @@ Reaction step number:            88
 SrCO3 added:             8.8000e-04 
 Log Sigma pi:           -8.3017e+00 
 XAragonite:              9.9581e-01 
-XStrontianite:           4.1895e-03 
+XStrontianite:           4.1896e-03 
 XCa:                     9.1892e-01 
-XSr:                     8.1083e-02 
+XSr:                     8.1084e-02 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -1498,8 +1500,8 @@ SrCO3 added:             8.9000e-04
 Log Sigma pi:           -8.3014e+00 
 XAragonite:              9.9576e-01 
 XStrontianite:           4.2435e-03 
-XCa:                     9.1803e-01 
-XSr:                     8.1974e-02 
+XCa:                     9.1802e-01 
+XSr:                     8.1975e-02 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -1510,9 +1512,9 @@ Reaction step number:            90
 SrCO3 added:             9.0000e-04 
 Log Sigma pi:           -8.3010e+00 
 XAragonite:              9.9570e-01 
-XStrontianite:           4.2976e-03 
-XCa:                     9.1714e-01 
-XSr:                     8.2865e-02 
+XStrontianite:           4.2977e-03 
+XCa:                     9.1713e-01 
+XSr:                     8.2866e-02 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -1523,9 +1525,9 @@ Reaction step number:            91
 SrCO3 added:             9.1000e-04 
 Log Sigma pi:           -8.3006e+00 
 XAragonite:              9.9565e-01 
-XStrontianite:           4.3519e-03 
-XCa:                     9.1625e-01 
-XSr:                     8.3755e-02 
+XStrontianite:           4.3520e-03 
+XCa:                     9.1624e-01 
+XSr:                     8.3756e-02 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -1537,8 +1539,8 @@ SrCO3 added:             9.2000e-04
 Log Sigma pi:           -8.3002e+00 
 XAragonite:              9.9559e-01 
 XStrontianite:           4.4064e-03 
-XCa:                     9.1536e-01 
-XSr:                     8.4644e-02 
+XCa:                     9.1535e-01 
+XSr:                     8.4645e-02 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -1549,9 +1551,9 @@ Reaction step number:            93
 SrCO3 added:             9.3000e-04 
 Log Sigma pi:           -8.2998e+00 
 XAragonite:              9.9554e-01 
-XStrontianite:           4.4610e-03 
+XStrontianite:           4.4611e-03 
 XCa:                     9.1447e-01 
-XSr:                     8.5533e-02 
+XSr:                     8.5534e-02 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -1562,9 +1564,9 @@ Reaction step number:            94
 SrCO3 added:             9.4000e-04 
 Log Sigma pi:           -8.2994e+00 
 XAragonite:              9.9548e-01 
-XStrontianite:           4.5158e-03 
+XStrontianite:           4.5159e-03 
 XCa:                     9.1358e-01 
-XSr:                     8.6421e-02 
+XSr:                     8.6422e-02 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -1577,7 +1579,7 @@ Log Sigma pi:           -8.2990e+00
 XAragonite:              9.9543e-01 
 XStrontianite:           4.5708e-03 
 XCa:                     9.1269e-01 
-XSr:                     8.7308e-02 
+XSr:                     8.7309e-02 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -1588,9 +1590,9 @@ Reaction step number:            96
 SrCO3 added:             9.6000e-04 
 Log Sigma pi:           -8.2986e+00 
 XAragonite:              9.9537e-01 
-XStrontianite:           4.6259e-03 
-XCa:                     9.1181e-01 
-XSr:                     8.8195e-02 
+XStrontianite:           4.6260e-03 
+XCa:                     9.1180e-01 
+XSr:                     8.8196e-02 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -1601,9 +1603,9 @@ Reaction step number:            97
 SrCO3 added:             9.7000e-04 
 Log Sigma pi:           -8.2982e+00 
 XAragonite:              9.9532e-01 
-XStrontianite:           4.6812e-03 
+XStrontianite:           4.6813e-03 
 XCa:                     9.1092e-01 
-XSr:                     8.9081e-02 
+XSr:                     8.9082e-02 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -1614,9 +1616,9 @@ Reaction step number:            98
 SrCO3 added:             9.8000e-04 
 Log Sigma pi:           -8.2978e+00 
 XAragonite:              9.9526e-01 
-XStrontianite:           4.7367e-03 
+XStrontianite:           4.7368e-03 
 XCa:                     9.1003e-01 
-XSr:                     8.9966e-02 
+XSr:                     8.9967e-02 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -1629,7 +1631,7 @@ Log Sigma pi:           -8.2974e+00
 XAragonite:              9.9521e-01 
 XStrontianite:           4.7924e-03 
 XCa:                     9.0915e-01 
-XSr:                     9.0851e-02 
+XSr:                     9.0852e-02 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -1639,8 +1641,8 @@ Simulation number:                4
 Reaction step number:           100 
 SrCO3 added:             1.0000e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              9.8286e-01 
-XStrontianite:           1.7141e-02 
+XAragonite:              9.8284e-01 
+XStrontianite:           1.7161e-02 
 XCa:                     9.0898e-01 
 XSr:                     9.1023e-02 
 Misc 1:                  4.8032e-03 
@@ -1652,8 +1654,8 @@ Simulation number:                4
 Reaction step number:           101 
 SrCO3 added:             1.0100e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              9.6796e-01 
-XStrontianite:           3.2039e-02 
+XAragonite:              9.6795e-01 
+XStrontianite:           3.2055e-02 
 XCa:                     9.0898e-01 
 XSr:                     9.1023e-02 
 Misc 1:                  4.8032e-03 
@@ -1665,8 +1667,8 @@ Simulation number:                4
 Reaction step number:           102 
 SrCO3 added:             1.0200e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              9.5351e-01 
-XStrontianite:           4.6492e-02 
+XAragonite:              9.5350e-01 
+XStrontianite:           4.6504e-02 
 XCa:                     9.0898e-01 
 XSr:                     9.1023e-02 
 Misc 1:                  4.8032e-03 
@@ -1678,8 +1680,8 @@ Simulation number:                4
 Reaction step number:           103 
 SrCO3 added:             1.0300e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              9.3948e-01 
-XStrontianite:           6.0519e-02 
+XAragonite:              9.3947e-01 
+XStrontianite:           6.0528e-02 
 XCa:                     9.0898e-01 
 XSr:                     9.1023e-02 
 Misc 1:                  4.8032e-03 
@@ -1691,8 +1693,8 @@ Simulation number:                4
 Reaction step number:           104 
 SrCO3 added:             1.0400e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              9.2586e-01 
-XStrontianite:           7.4140e-02 
+XAragonite:              9.2585e-01 
+XStrontianite:           7.4146e-02 
 XCa:                     9.0898e-01 
 XSr:                     9.1023e-02 
 Misc 1:                  4.8032e-03 
@@ -1705,7 +1707,7 @@ Reaction step number:           105
 SrCO3 added:             1.0500e-03 
 Log Sigma pi:           -8.2974e+00 
 XAragonite:              9.1263e-01 
-XStrontianite:           8.7372e-02 
+XStrontianite:           8.7374e-02 
 XCa:                     9.0898e-01 
 XSr:                     9.1023e-02 
 Misc 1:                  4.8032e-03 
@@ -1743,8 +1745,8 @@ Simulation number:                4
 Reaction step number:           108 
 SrCO3 added:             1.0800e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              8.7511e-01 
-XStrontianite:           1.2489e-01 
+XAragonite:              8.7512e-01 
+XStrontianite:           1.2488e-01 
 XCa:                     9.0898e-01 
 XSr:                     9.1023e-02 
 Misc 1:                  4.8032e-03 
@@ -1756,8 +1758,8 @@ Simulation number:                4
 Reaction step number:           109 
 SrCO3 added:             1.0900e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              8.6328e-01 
-XStrontianite:           1.3672e-01 
+XAragonite:              8.6329e-01 
+XStrontianite:           1.3671e-01 
 XCa:                     9.0898e-01 
 XSr:                     9.1023e-02 
 Misc 1:                  4.8032e-03 
@@ -1769,8 +1771,8 @@ Simulation number:                4
 Reaction step number:           110 
 SrCO3 added:             1.1000e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              8.5176e-01 
-XStrontianite:           1.4824e-01 
+XAragonite:              8.5178e-01 
+XStrontianite:           1.4822e-01 
 XCa:                     9.0898e-01 
 XSr:                     9.1023e-02 
 Misc 1:                  4.8032e-03 
@@ -1782,8 +1784,8 @@ Simulation number:                4
 Reaction step number:           111 
 SrCO3 added:             1.1100e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              8.4055e-01 
-XStrontianite:           1.5945e-01 
+XAragonite:              8.4057e-01 
+XStrontianite:           1.5943e-01 
 XCa:                     9.0898e-01 
 XSr:                     9.1023e-02 
 Misc 1:                  4.8032e-03 
@@ -1795,8 +1797,8 @@ Simulation number:                4
 Reaction step number:           112 
 SrCO3 added:             1.1200e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              8.2963e-01 
-XStrontianite:           1.7037e-01 
+XAragonite:              8.2965e-01 
+XStrontianite:           1.7035e-01 
 XCa:                     9.0898e-01 
 XSr:                     9.1023e-02 
 Misc 1:                  4.8032e-03 
@@ -1808,8 +1810,8 @@ Simulation number:                4
 Reaction step number:           113 
 SrCO3 added:             1.1300e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              8.1899e-01 
-XStrontianite:           1.8101e-01 
+XAragonite:              8.1901e-01 
+XStrontianite:           1.8099e-01 
 XCa:                     9.0898e-01 
 XSr:                     9.1023e-02 
 Misc 1:                  4.8032e-03 
@@ -1821,8 +1823,8 @@ Simulation number:                4
 Reaction step number:           114 
 SrCO3 added:             1.1400e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              8.0862e-01 
-XStrontianite:           1.9138e-01 
+XAragonite:              8.0864e-01 
+XStrontianite:           1.9136e-01 
 XCa:                     9.0898e-01 
 XSr:                     9.1023e-02 
 Misc 1:                  4.8032e-03 
@@ -1834,8 +1836,8 @@ Simulation number:                4
 Reaction step number:           115 
 SrCO3 added:             1.1500e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              7.9851e-01 
-XStrontianite:           2.0149e-01 
+XAragonite:              7.9853e-01 
+XStrontianite:           2.0147e-01 
 XCa:                     9.0898e-01 
 XSr:                     9.1023e-02 
 Misc 1:                  4.8032e-03 
@@ -1847,8 +1849,8 @@ Simulation number:                4
 Reaction step number:           116 
 SrCO3 added:             1.1600e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              7.8865e-01 
-XStrontianite:           2.1135e-01 
+XAragonite:              7.8867e-01 
+XStrontianite:           2.1133e-01 
 XCa:                     9.0898e-01 
 XSr:                     9.1023e-02 
 Misc 1:                  4.8032e-03 
@@ -1860,8 +1862,8 @@ Simulation number:                4
 Reaction step number:           117 
 SrCO3 added:             1.1700e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              7.7903e-01 
-XStrontianite:           2.2097e-01 
+XAragonite:              7.7905e-01 
+XStrontianite:           2.2095e-01 
 XCa:                     9.0898e-01 
 XSr:                     9.1023e-02 
 Misc 1:                  4.8032e-03 
@@ -1873,8 +1875,8 @@ Simulation number:                4
 Reaction step number:           118 
 SrCO3 added:             1.1800e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              7.6964e-01 
-XStrontianite:           2.3036e-01 
+XAragonite:              7.6967e-01 
+XStrontianite:           2.3033e-01 
 XCa:                     9.0898e-01 
 XSr:                     9.1023e-02 
 Misc 1:                  4.8032e-03 
@@ -1886,8 +1888,8 @@ Simulation number:                4
 Reaction step number:           119 
 SrCO3 added:             1.1900e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              7.6047e-01 
-XStrontianite:           2.3953e-01 
+XAragonite:              7.6050e-01 
+XStrontianite:           2.3950e-01 
 XCa:                     9.0898e-01 
 XSr:                     9.1023e-02 
 Misc 1:                  4.8032e-03 
@@ -1899,8 +1901,8 @@ Simulation number:                4
 Reaction step number:           120 
 SrCO3 added:             1.2000e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              7.5152e-01 
-XStrontianite:           2.4848e-01 
+XAragonite:              7.5155e-01 
+XStrontianite:           2.4845e-01 
 XCa:                     9.0898e-01 
 XSr:                     9.1023e-02 
 Misc 1:                  4.8032e-03 
@@ -1912,8 +1914,8 @@ Simulation number:                4
 Reaction step number:           121 
 SrCO3 added:             1.2100e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              7.4278e-01 
-XStrontianite:           2.5722e-01 
+XAragonite:              7.4281e-01 
+XStrontianite:           2.5719e-01 
 XCa:                     9.0898e-01 
 XSr:                     9.1023e-02 
 Misc 1:                  4.8032e-03 
@@ -1925,8 +1927,8 @@ Simulation number:                4
 Reaction step number:           122 
 SrCO3 added:             1.2200e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              7.3424e-01 
-XStrontianite:           2.6576e-01 
+XAragonite:              7.3428e-01 
+XStrontianite:           2.6572e-01 
 XCa:                     9.0898e-01 
 XSr:                     9.1023e-02 
 Misc 1:                  4.8032e-03 
@@ -1938,8 +1940,8 @@ Simulation number:                4
 Reaction step number:           123 
 SrCO3 added:             1.2300e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              7.2590e-01 
-XStrontianite:           2.7410e-01 
+XAragonite:              7.2593e-01 
+XStrontianite:           2.7407e-01 
 XCa:                     9.0898e-01 
 XSr:                     9.1023e-02 
 Misc 1:                  4.8032e-03 
@@ -1951,8 +1953,8 @@ Simulation number:                4
 Reaction step number:           124 
 SrCO3 added:             1.2400e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              7.1774e-01 
-XStrontianite:           2.8226e-01 
+XAragonite:              7.1777e-01 
+XStrontianite:           2.8223e-01 
 XCa:                     9.0898e-01 
 XSr:                     9.1023e-02 
 Misc 1:                  4.8032e-03 
@@ -1964,8 +1966,8 @@ Simulation number:                4
 Reaction step number:           125 
 SrCO3 added:             1.2500e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              7.0976e-01 
-XStrontianite:           2.9024e-01 
+XAragonite:              7.0980e-01 
+XStrontianite:           2.9020e-01 
 XCa:                     9.0898e-01 
 XSr:                     9.1023e-02 
 Misc 1:                  4.8032e-03 
@@ -1977,8 +1979,8 @@ Simulation number:                4
 Reaction step number:           126 
 SrCO3 added:             1.2600e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              7.0196e-01 
-XStrontianite:           2.9804e-01 
+XAragonite:              7.0200e-01 
+XStrontianite:           2.9800e-01 
 XCa:                     9.0898e-01 
 XSr:                     9.1023e-02 
 Misc 1:                  4.8032e-03 
@@ -1990,8 +1992,8 @@ Simulation number:                4
 Reaction step number:           127 
 SrCO3 added:             1.2700e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              6.9433e-01 
-XStrontianite:           3.0567e-01 
+XAragonite:              6.9436e-01 
+XStrontianite:           3.0564e-01 
 XCa:                     9.0898e-01 
 XSr:                     9.1023e-02 
 Misc 1:                  4.8032e-03 
@@ -2003,8 +2005,8 @@ Simulation number:                4
 Reaction step number:           128 
 SrCO3 added:             1.2800e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              6.8686e-01 
-XStrontianite:           3.1314e-01 
+XAragonite:              6.8690e-01 
+XStrontianite:           3.1310e-01 
 XCa:                     9.0898e-01 
 XSr:                     9.1023e-02 
 Misc 1:                  4.8032e-03 
@@ -2016,8 +2018,8 @@ Simulation number:                4
 Reaction step number:           129 
 SrCO3 added:             1.2900e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              6.7955e-01 
-XStrontianite:           3.2045e-01 
+XAragonite:              6.7959e-01 
+XStrontianite:           3.2041e-01 
 XCa:                     9.0898e-01 
 XSr:                     9.1023e-02 
 Misc 1:                  4.8032e-03 
@@ -2029,8 +2031,8 @@ Simulation number:                4
 Reaction step number:           130 
 SrCO3 added:             1.3000e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              6.7239e-01 
-XStrontianite:           3.2761e-01 
+XAragonite:              6.7243e-01 
+XStrontianite:           3.2757e-01 
 XCa:                     9.0898e-01 
 XSr:                     9.1023e-02 
 Misc 1:                  4.8032e-03 
@@ -2042,8 +2044,8 @@ Simulation number:                4
 Reaction step number:           131 
 SrCO3 added:             1.3100e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              6.6539e-01 
-XStrontianite:           3.3461e-01 
+XAragonite:              6.6543e-01 
+XStrontianite:           3.3457e-01 
 XCa:                     9.0898e-01 
 XSr:                     9.1023e-02 
 Misc 1:                  4.8032e-03 
@@ -2055,8 +2057,8 @@ Simulation number:                4
 Reaction step number:           132 
 SrCO3 added:             1.3200e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              6.5853e-01 
-XStrontianite:           3.4147e-01 
+XAragonite:              6.5857e-01 
+XStrontianite:           3.4143e-01 
 XCa:                     9.0898e-01 
 XSr:                     9.1023e-02 
 Misc 1:                  4.8032e-03 
@@ -2068,8 +2070,8 @@ Simulation number:                4
 Reaction step number:           133 
 SrCO3 added:             1.3300e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              6.5180e-01 
-XStrontianite:           3.4820e-01 
+XAragonite:              6.5185e-01 
+XStrontianite:           3.4815e-01 
 XCa:                     9.0898e-01 
 XSr:                     9.1023e-02 
 Misc 1:                  4.8032e-03 
@@ -2081,8 +2083,8 @@ Simulation number:                4
 Reaction step number:           134 
 SrCO3 added:             1.3400e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              6.4522e-01 
-XStrontianite:           3.5478e-01 
+XAragonite:              6.4526e-01 
+XStrontianite:           3.5474e-01 
 XCa:                     9.0898e-01 
 XSr:                     9.1023e-02 
 Misc 1:                  4.8032e-03 
@@ -2094,8 +2096,8 @@ Simulation number:                4
 Reaction step number:           135 
 SrCO3 added:             1.3500e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              6.3877e-01 
-XStrontianite:           3.6123e-01 
+XAragonite:              6.3881e-01 
+XStrontianite:           3.6119e-01 
 XCa:                     9.0898e-01 
 XSr:                     9.1023e-02 
 Misc 1:                  4.8032e-03 
@@ -2107,8 +2109,8 @@ Simulation number:                4
 Reaction step number:           136 
 SrCO3 added:             1.3600e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              6.3244e-01 
-XStrontianite:           3.6756e-01 
+XAragonite:              6.3248e-01 
+XStrontianite:           3.6752e-01 
 XCa:                     9.0898e-01 
 XSr:                     9.1023e-02 
 Misc 1:                  4.8032e-03 
@@ -2120,8 +2122,8 @@ Simulation number:                4
 Reaction step number:           137 
 SrCO3 added:             1.3700e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              6.2624e-01 
-XStrontianite:           3.7376e-01 
+XAragonite:              6.2628e-01 
+XStrontianite:           3.7372e-01 
 XCa:                     9.0898e-01 
 XSr:                     9.1023e-02 
 Misc 1:                  4.8032e-03 
@@ -2133,8 +2135,8 @@ Simulation number:                4
 Reaction step number:           138 
 SrCO3 added:             1.3800e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              6.2016e-01 
-XStrontianite:           3.7984e-01 
+XAragonite:              6.2020e-01 
+XStrontianite:           3.7980e-01 
 XCa:                     9.0898e-01 
 XSr:                     9.1023e-02 
 Misc 1:                  4.8032e-03 
@@ -2146,8 +2148,8 @@ Simulation number:                4
 Reaction step number:           139 
 SrCO3 added:             1.3900e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              6.1419e-01 
-XStrontianite:           3.8581e-01 
+XAragonite:              6.1424e-01 
+XStrontianite:           3.8576e-01 
 XCa:                     9.0898e-01 
 XSr:                     9.1023e-02 
 Misc 1:                  4.8032e-03 
@@ -2159,8 +2161,8 @@ Simulation number:                4
 Reaction step number:           140 
 SrCO3 added:             1.4000e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              6.0834e-01 
-XStrontianite:           3.9166e-01 
+XAragonite:              6.0839e-01 
+XStrontianite:           3.9161e-01 
 XCa:                     9.0898e-01 
 XSr:                     9.1023e-02 
 Misc 1:                  4.8032e-03 
@@ -2172,8 +2174,8 @@ Simulation number:                4
 Reaction step number:           141 
 SrCO3 added:             1.4100e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              6.0260e-01 
-XStrontianite:           3.9740e-01 
+XAragonite:              6.0265e-01 
+XStrontianite:           3.9735e-01 
 XCa:                     9.0898e-01 
 XSr:                     9.1023e-02 
 Misc 1:                  4.8032e-03 
@@ -2185,8 +2187,8 @@ Simulation number:                4
 Reaction step number:           142 
 SrCO3 added:             1.4200e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              5.9697e-01 
-XStrontianite:           4.0303e-01 
+XAragonite:              5.9701e-01 
+XStrontianite:           4.0299e-01 
 XCa:                     9.0898e-01 
 XSr:                     9.1023e-02 
 Misc 1:                  4.8032e-03 
@@ -2198,8 +2200,8 @@ Simulation number:                4
 Reaction step number:           143 
 SrCO3 added:             1.4300e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              5.9144e-01 
-XStrontianite:           4.0856e-01 
+XAragonite:              5.9149e-01 
+XStrontianite:           4.0851e-01 
 XCa:                     9.0898e-01 
 XSr:                     9.1023e-02 
 Misc 1:                  4.8032e-03 
@@ -2211,8 +2213,8 @@ Simulation number:                4
 Reaction step number:           144 
 SrCO3 added:             1.4400e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              5.8601e-01 
-XStrontianite:           4.1399e-01 
+XAragonite:              5.8606e-01 
+XStrontianite:           4.1394e-01 
 XCa:                     9.0898e-01 
 XSr:                     9.1023e-02 
 Misc 1:                  4.8032e-03 
@@ -2224,8 +2226,8 @@ Simulation number:                4
 Reaction step number:           145 
 SrCO3 added:             1.4500e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              5.8068e-01 
-XStrontianite:           4.1932e-01 
+XAragonite:              5.8073e-01 
+XStrontianite:           4.1927e-01 
 XCa:                     9.0898e-01 
 XSr:                     9.1023e-02 
 Misc 1:                  4.8032e-03 
@@ -2237,8 +2239,8 @@ Simulation number:                4
 Reaction step number:           146 
 SrCO3 added:             1.4600e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              5.7545e-01 
-XStrontianite:           4.2455e-01 
+XAragonite:              5.7550e-01 
+XStrontianite:           4.2450e-01 
 XCa:                     9.0898e-01 
 XSr:                     9.1023e-02 
 Misc 1:                  4.8032e-03 
@@ -2250,8 +2252,8 @@ Simulation number:                4
 Reaction step number:           147 
 SrCO3 added:             1.4700e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              5.7031e-01 
-XStrontianite:           4.2969e-01 
+XAragonite:              5.7036e-01 
+XStrontianite:           4.2964e-01 
 XCa:                     9.0898e-01 
 XSr:                     9.1023e-02 
 Misc 1:                  4.8032e-03 
@@ -2263,8 +2265,8 @@ Simulation number:                4
 Reaction step number:           148 
 SrCO3 added:             1.4800e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              5.6526e-01 
-XStrontianite:           4.3474e-01 
+XAragonite:              5.6531e-01 
+XStrontianite:           4.3469e-01 
 XCa:                     9.0898e-01 
 XSr:                     9.1023e-02 
 Misc 1:                  4.8032e-03 
@@ -2276,8 +2278,8 @@ Simulation number:                4
 Reaction step number:           149 
 SrCO3 added:             1.4900e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              5.6030e-01 
-XStrontianite:           4.3970e-01 
+XAragonite:              5.6035e-01 
+XStrontianite:           4.3965e-01 
 XCa:                     9.0898e-01 
 XSr:                     9.1023e-02 
 Misc 1:                  4.8032e-03 
@@ -2289,8 +2291,8 @@ Simulation number:                4
 Reaction step number:           150 
 SrCO3 added:             1.5000e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              5.5543e-01 
-XStrontianite:           4.4457e-01 
+XAragonite:              5.5548e-01 
+XStrontianite:           4.4452e-01 
 XCa:                     9.0898e-01 
 XSr:                     9.1023e-02 
 Misc 1:                  4.8032e-03 
@@ -2302,8 +2304,8 @@ Simulation number:                4
 Reaction step number:           151 
 SrCO3 added:             1.5100e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              5.5064e-01 
-XStrontianite:           4.4936e-01 
+XAragonite:              5.5069e-01 
+XStrontianite:           4.4931e-01 
 XCa:                     9.0898e-01 
 XSr:                     9.1023e-02 
 Misc 1:                  4.8032e-03 
@@ -2315,8 +2317,8 @@ Simulation number:                4
 Reaction step number:           152 
 SrCO3 added:             1.5200e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              5.4593e-01 
-XStrontianite:           4.5407e-01 
+XAragonite:              5.4598e-01 
+XStrontianite:           4.5402e-01 
 XCa:                     9.0898e-01 
 XSr:                     9.1023e-02 
 Misc 1:                  4.8032e-03 
@@ -2328,8 +2330,8 @@ Simulation number:                4
 Reaction step number:           153 
 SrCO3 added:             1.5300e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              5.4130e-01 
-XStrontianite:           4.5870e-01 
+XAragonite:              5.4136e-01 
+XStrontianite:           4.5864e-01 
 XCa:                     9.0898e-01 
 XSr:                     9.1023e-02 
 Misc 1:                  4.8032e-03 
@@ -2341,8 +2343,8 @@ Simulation number:                4
 Reaction step number:           154 
 SrCO3 added:             1.5400e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              5.3675e-01 
-XStrontianite:           4.6325e-01 
+XAragonite:              5.3681e-01 
+XStrontianite:           4.6319e-01 
 XCa:                     9.0898e-01 
 XSr:                     9.1023e-02 
 Misc 1:                  4.8032e-03 
@@ -2354,8 +2356,8 @@ Simulation number:                4
 Reaction step number:           155 
 SrCO3 added:             1.5500e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              5.3228e-01 
-XStrontianite:           4.6772e-01 
+XAragonite:              5.3233e-01 
+XStrontianite:           4.6767e-01 
 XCa:                     9.0898e-01 
 XSr:                     9.1023e-02 
 Misc 1:                  4.8032e-03 
@@ -2367,8 +2369,8 @@ Simulation number:                4
 Reaction step number:           156 
 SrCO3 added:             1.5600e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              5.2788e-01 
-XStrontianite:           4.7212e-01 
+XAragonite:              5.2793e-01 
+XStrontianite:           4.7207e-01 
 XCa:                     9.0898e-01 
 XSr:                     9.1023e-02 
 Misc 1:                  4.8032e-03 
@@ -2380,8 +2382,8 @@ Simulation number:                4
 Reaction step number:           157 
 SrCO3 added:             1.5700e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              5.2355e-01 
-XStrontianite:           4.7645e-01 
+XAragonite:              5.2360e-01 
+XStrontianite:           4.7640e-01 
 XCa:                     9.0898e-01 
 XSr:                     9.1023e-02 
 Misc 1:                  4.8032e-03 
@@ -2393,8 +2395,8 @@ Simulation number:                4
 Reaction step number:           158 
 SrCO3 added:             1.5800e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              5.1929e-01 
-XStrontianite:           4.8071e-01 
+XAragonite:              5.1935e-01 
+XStrontianite:           4.8065e-01 
 XCa:                     9.0898e-01 
 XSr:                     9.1023e-02 
 Misc 1:                  4.8032e-03 
@@ -2406,8 +2408,8 @@ Simulation number:                4
 Reaction step number:           159 
 SrCO3 added:             1.5900e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              5.1511e-01 
-XStrontianite:           4.8489e-01 
+XAragonite:              5.1516e-01 
+XStrontianite:           4.8484e-01 
 XCa:                     9.0898e-01 
 XSr:                     9.1023e-02 
 Misc 1:                  4.8032e-03 
@@ -2419,8 +2421,8 @@ Simulation number:                4
 Reaction step number:           160 
 SrCO3 added:             1.6000e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              5.1098e-01 
-XStrontianite:           4.8902e-01 
+XAragonite:              5.1104e-01 
+XStrontianite:           4.8896e-01 
 XCa:                     9.0898e-01 
 XSr:                     9.1023e-02 
 Misc 1:                  4.8032e-03 
@@ -2432,8 +2434,8 @@ Simulation number:                4
 Reaction step number:           161 
 SrCO3 added:             1.6100e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              5.0693e-01 
-XStrontianite:           4.9307e-01 
+XAragonite:              5.0698e-01 
+XStrontianite:           4.9302e-01 
 XCa:                     9.0898e-01 
 XSr:                     9.1023e-02 
 Misc 1:                  4.8032e-03 
@@ -2445,8 +2447,8 @@ Simulation number:                4
 Reaction step number:           162 
 SrCO3 added:             1.6200e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              5.0294e-01 
-XStrontianite:           4.9706e-01 
+XAragonite:              5.0299e-01 
+XStrontianite:           4.9701e-01 
 XCa:                     9.0898e-01 
 XSr:                     9.1023e-02 
 Misc 1:                  4.8032e-03 
@@ -2458,8 +2460,8 @@ Simulation number:                4
 Reaction step number:           163 
 SrCO3 added:             1.6300e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              4.9901e-01 
-XStrontianite:           5.0099e-01 
+XAragonite:              4.9906e-01 
+XStrontianite:           5.0094e-01 
 XCa:                     9.0898e-01 
 XSr:                     9.1023e-02 
 Misc 1:                  4.8032e-03 
@@ -2471,8 +2473,8 @@ Simulation number:                4
 Reaction step number:           164 
 SrCO3 added:             1.6400e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              4.9514e-01 
-XStrontianite:           5.0486e-01 
+XAragonite:              4.9519e-01 
+XStrontianite:           5.0481e-01 
 XCa:                     9.0898e-01 
 XSr:                     9.1023e-02 
 Misc 1:                  4.8032e-03 
@@ -2484,8 +2486,8 @@ Simulation number:                4
 Reaction step number:           165 
 SrCO3 added:             1.6500e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              4.9133e-01 
-XStrontianite:           5.0867e-01 
+XAragonite:              4.9138e-01 
+XStrontianite:           5.0862e-01 
 XCa:                     9.0898e-01 
 XSr:                     9.1023e-02 
 Misc 1:                  4.8032e-03 
@@ -2497,8 +2499,8 @@ Simulation number:                4
 Reaction step number:           166 
 SrCO3 added:             1.6600e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              4.8758e-01 
-XStrontianite:           5.1242e-01 
+XAragonite:              4.8763e-01 
+XStrontianite:           5.1237e-01 
 XCa:                     9.0898e-01 
 XSr:                     9.1023e-02 
 Misc 1:                  4.8032e-03 
@@ -2510,8 +2512,8 @@ Simulation number:                4
 Reaction step number:           167 
 SrCO3 added:             1.6700e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              4.8388e-01 
-XStrontianite:           5.1612e-01 
+XAragonite:              4.8393e-01 
+XStrontianite:           5.1607e-01 
 XCa:                     9.0898e-01 
 XSr:                     9.1023e-02 
 Misc 1:                  4.8032e-03 
@@ -2523,8 +2525,8 @@ Simulation number:                4
 Reaction step number:           168 
 SrCO3 added:             1.6800e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              4.8024e-01 
-XStrontianite:           5.1976e-01 
+XAragonite:              4.8030e-01 
+XStrontianite:           5.1970e-01 
 XCa:                     9.0898e-01 
 XSr:                     9.1023e-02 
 Misc 1:                  4.8032e-03 
@@ -2536,8 +2538,8 @@ Simulation number:                4
 Reaction step number:           169 
 SrCO3 added:             1.6900e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              4.7666e-01 
-XStrontianite:           5.2334e-01 
+XAragonite:              4.7671e-01 
+XStrontianite:           5.2329e-01 
 XCa:                     9.0898e-01 
 XSr:                     9.1023e-02 
 Misc 1:                  4.8032e-03 
@@ -2549,8 +2551,8 @@ Simulation number:                4
 Reaction step number:           170 
 SrCO3 added:             1.7000e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              4.7313e-01 
-XStrontianite:           5.2687e-01 
+XAragonite:              4.7318e-01 
+XStrontianite:           5.2682e-01 
 XCa:                     9.0898e-01 
 XSr:                     9.1023e-02 
 Misc 1:                  4.8032e-03 
@@ -2562,8 +2564,8 @@ Simulation number:                4
 Reaction step number:           171 
 SrCO3 added:             1.7100e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              4.6965e-01 
-XStrontianite:           5.3035e-01 
+XAragonite:              4.6970e-01 
+XStrontianite:           5.3030e-01 
 XCa:                     9.0898e-01 
 XSr:                     9.1023e-02 
 Misc 1:                  4.8032e-03 
@@ -2575,8 +2577,8 @@ Simulation number:                4
 Reaction step number:           172 
 SrCO3 added:             1.7200e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              4.6622e-01 
-XStrontianite:           5.3378e-01 
+XAragonite:              4.6627e-01 
+XStrontianite:           5.3373e-01 
 XCa:                     9.0898e-01 
 XSr:                     9.1023e-02 
 Misc 1:                  4.8032e-03 
@@ -2588,8 +2590,8 @@ Simulation number:                4
 Reaction step number:           173 
 SrCO3 added:             1.7300e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              4.6284e-01 
-XStrontianite:           5.3716e-01 
+XAragonite:              4.6289e-01 
+XStrontianite:           5.3711e-01 
 XCa:                     9.0898e-01 
 XSr:                     9.1023e-02 
 Misc 1:                  4.8032e-03 
@@ -2601,8 +2603,8 @@ Simulation number:                4
 Reaction step number:           174 
 SrCO3 added:             1.7400e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              4.5951e-01 
-XStrontianite:           5.4049e-01 
+XAragonite:              4.5956e-01 
+XStrontianite:           5.4044e-01 
 XCa:                     9.0898e-01 
 XSr:                     9.1023e-02 
 Misc 1:                  4.8032e-03 
@@ -2614,8 +2616,8 @@ Simulation number:                4
 Reaction step number:           175 
 SrCO3 added:             1.7500e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              4.5623e-01 
-XStrontianite:           5.4377e-01 
+XAragonite:              4.5628e-01 
+XStrontianite:           5.4372e-01 
 XCa:                     9.0898e-01 
 XSr:                     9.1023e-02 
 Misc 1:                  4.8032e-03 
@@ -2627,8 +2629,8 @@ Simulation number:                4
 Reaction step number:           176 
 SrCO3 added:             1.7600e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              4.5299e-01 
-XStrontianite:           5.4701e-01 
+XAragonite:              4.5304e-01 
+XStrontianite:           5.4696e-01 
 XCa:                     9.0898e-01 
 XSr:                     9.1023e-02 
 Misc 1:                  4.8032e-03 
@@ -2640,8 +2642,8 @@ Simulation number:                4
 Reaction step number:           177 
 SrCO3 added:             1.7700e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              4.4980e-01 
-XStrontianite:           5.5020e-01 
+XAragonite:              4.4985e-01 
+XStrontianite:           5.5015e-01 
 XCa:                     9.0898e-01 
 XSr:                     9.1023e-02 
 Misc 1:                  4.8032e-03 
@@ -2653,8 +2655,8 @@ Simulation number:                4
 Reaction step number:           178 
 SrCO3 added:             1.7800e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              4.4665e-01 
-XStrontianite:           5.5335e-01 
+XAragonite:              4.4671e-01 
+XStrontianite:           5.5329e-01 
 XCa:                     9.0898e-01 
 XSr:                     9.1023e-02 
 Misc 1:                  4.8032e-03 
@@ -2666,8 +2668,8 @@ Simulation number:                4
 Reaction step number:           179 
 SrCO3 added:             1.7900e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              4.4355e-01 
-XStrontianite:           5.5645e-01 
+XAragonite:              4.4360e-01 
+XStrontianite:           5.5640e-01 
 XCa:                     9.0898e-01 
 XSr:                     9.1023e-02 
 Misc 1:                  4.8032e-03 
@@ -2679,8 +2681,8 @@ Simulation number:                4
 Reaction step number:           180 
 SrCO3 added:             1.8000e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              4.4049e-01 
-XStrontianite:           5.5951e-01 
+XAragonite:              4.4054e-01 
+XStrontianite:           5.5946e-01 
 XCa:                     9.0898e-01 
 XSr:                     9.1023e-02 
 Misc 1:                  4.8032e-03 
@@ -2692,8 +2694,8 @@ Simulation number:                4
 Reaction step number:           181 
 SrCO3 added:             1.8100e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              4.3747e-01 
-XStrontianite:           5.6253e-01 
+XAragonite:              4.3753e-01 
+XStrontianite:           5.6247e-01 
 XCa:                     9.0898e-01 
 XSr:                     9.1023e-02 
 Misc 1:                  4.8032e-03 
@@ -2705,8 +2707,8 @@ Simulation number:                4
 Reaction step number:           182 
 SrCO3 added:             1.8200e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              4.3450e-01 
-XStrontianite:           5.6550e-01 
+XAragonite:              4.3455e-01 
+XStrontianite:           5.6545e-01 
 XCa:                     9.0898e-01 
 XSr:                     9.1023e-02 
 Misc 1:                  4.8032e-03 
@@ -2718,8 +2720,8 @@ Simulation number:                4
 Reaction step number:           183 
 SrCO3 added:             1.8300e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              4.3156e-01 
-XStrontianite:           5.6844e-01 
+XAragonite:              4.3161e-01 
+XStrontianite:           5.6839e-01 
 XCa:                     9.0898e-01 
 XSr:                     9.1023e-02 
 Misc 1:                  4.8032e-03 
@@ -2731,8 +2733,8 @@ Simulation number:                4
 Reaction step number:           184 
 SrCO3 added:             1.8400e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              4.2866e-01 
-XStrontianite:           5.7134e-01 
+XAragonite:              4.2872e-01 
+XStrontianite:           5.7128e-01 
 XCa:                     9.0898e-01 
 XSr:                     9.1023e-02 
 Misc 1:                  4.8032e-03 
@@ -2744,8 +2746,8 @@ Simulation number:                4
 Reaction step number:           185 
 SrCO3 added:             1.8500e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              4.2580e-01 
-XStrontianite:           5.7420e-01 
+XAragonite:              4.2586e-01 
+XStrontianite:           5.7414e-01 
 XCa:                     9.0898e-01 
 XSr:                     9.1023e-02 
 Misc 1:                  4.8032e-03 
@@ -2757,8 +2759,8 @@ Simulation number:                4
 Reaction step number:           186 
 SrCO3 added:             1.8600e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              4.2298e-01 
-XStrontianite:           5.7702e-01 
+XAragonite:              4.2304e-01 
+XStrontianite:           5.7696e-01 
 XCa:                     9.0898e-01 
 XSr:                     9.1023e-02 
 Misc 1:                  4.8032e-03 
@@ -2770,8 +2772,8 @@ Simulation number:                4
 Reaction step number:           187 
 SrCO3 added:             1.8700e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              4.2020e-01 
-XStrontianite:           5.7980e-01 
+XAragonite:              4.2025e-01 
+XStrontianite:           5.7975e-01 
 XCa:                     9.0898e-01 
 XSr:                     9.1023e-02 
 Misc 1:                  4.8032e-03 
@@ -2783,8 +2785,8 @@ Simulation number:                4
 Reaction step number:           188 
 SrCO3 added:             1.8800e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              4.1745e-01 
-XStrontianite:           5.8255e-01 
+XAragonite:              4.1751e-01 
+XStrontianite:           5.8249e-01 
 XCa:                     9.0898e-01 
 XSr:                     9.1023e-02 
 Misc 1:                  4.8032e-03 
@@ -2796,8 +2798,8 @@ Simulation number:                4
 Reaction step number:           189 
 SrCO3 added:             1.8900e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              4.1474e-01 
-XStrontianite:           5.8526e-01 
+XAragonite:              4.1480e-01 
+XStrontianite:           5.8520e-01 
 XCa:                     9.0898e-01 
 XSr:                     9.1023e-02 
 Misc 1:                  4.8032e-03 
@@ -2809,8 +2811,8 @@ Simulation number:                4
 Reaction step number:           190 
 SrCO3 added:             1.9000e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              4.1207e-01 
-XStrontianite:           5.8793e-01 
+XAragonite:              4.1212e-01 
+XStrontianite:           5.8788e-01 
 XCa:                     9.0898e-01 
 XSr:                     9.1023e-02 
 Misc 1:                  4.8032e-03 
@@ -2822,8 +2824,8 @@ Simulation number:                4
 Reaction step number:           191 
 SrCO3 added:             1.9100e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              4.0942e-01 
-XStrontianite:           5.9058e-01 
+XAragonite:              4.0948e-01 
+XStrontianite:           5.9052e-01 
 XCa:                     9.0898e-01 
 XSr:                     9.1023e-02 
 Misc 1:                  4.8032e-03 
@@ -2835,8 +2837,8 @@ Simulation number:                4
 Reaction step number:           192 
 SrCO3 added:             1.9200e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              4.0682e-01 
-XStrontianite:           5.9318e-01 
+XAragonite:              4.0687e-01 
+XStrontianite:           5.9313e-01 
 XCa:                     9.0898e-01 
 XSr:                     9.1023e-02 
 Misc 1:                  4.8032e-03 
@@ -2848,8 +2850,8 @@ Simulation number:                4
 Reaction step number:           193 
 SrCO3 added:             1.9300e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              4.0424e-01 
-XStrontianite:           5.9576e-01 
+XAragonite:              4.0429e-01 
+XStrontianite:           5.9571e-01 
 XCa:                     9.0898e-01 
 XSr:                     9.1023e-02 
 Misc 1:                  4.8032e-03 
@@ -2861,8 +2863,8 @@ Simulation number:                4
 Reaction step number:           194 
 SrCO3 added:             1.9400e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              4.0170e-01 
-XStrontianite:           5.9830e-01 
+XAragonite:              4.0175e-01 
+XStrontianite:           5.9825e-01 
 XCa:                     9.0898e-01 
 XSr:                     9.1023e-02 
 Misc 1:                  4.8032e-03 
@@ -2874,8 +2876,8 @@ Simulation number:                4
 Reaction step number:           195 
 SrCO3 added:             1.9500e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              3.9919e-01 
-XStrontianite:           6.0081e-01 
+XAragonite:              3.9924e-01 
+XStrontianite:           6.0076e-01 
 XCa:                     9.0898e-01 
 XSr:                     9.1023e-02 
 Misc 1:                  4.8032e-03 
@@ -2887,8 +2889,8 @@ Simulation number:                4
 Reaction step number:           196 
 SrCO3 added:             1.9600e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              3.9671e-01 
-XStrontianite:           6.0329e-01 
+XAragonite:              3.9676e-01 
+XStrontianite:           6.0324e-01 
 XCa:                     9.0898e-01 
 XSr:                     9.1023e-02 
 Misc 1:                  4.8032e-03 
@@ -2900,8 +2902,8 @@ Simulation number:                4
 Reaction step number:           197 
 SrCO3 added:             1.9700e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              3.9426e-01 
-XStrontianite:           6.0574e-01 
+XAragonite:              3.9431e-01 
+XStrontianite:           6.0569e-01 
 XCa:                     9.0898e-01 
 XSr:                     9.1023e-02 
 Misc 1:                  4.8032e-03 
@@ -2913,8 +2915,8 @@ Simulation number:                4
 Reaction step number:           198 
 SrCO3 added:             1.9800e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              3.9184e-01 
-XStrontianite:           6.0816e-01 
+XAragonite:              3.9189e-01 
+XStrontianite:           6.0811e-01 
 XCa:                     9.0898e-01 
 XSr:                     9.1023e-02 
 Misc 1:                  4.8032e-03 
@@ -2926,8 +2928,8 @@ Simulation number:                4
 Reaction step number:           199 
 SrCO3 added:             1.9900e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              3.8945e-01 
-XStrontianite:           6.1055e-01 
+XAragonite:              3.8950e-01 
+XStrontianite:           6.1050e-01 
 XCa:                     9.0898e-01 
 XSr:                     9.1023e-02 
 Misc 1:                  4.8032e-03 
@@ -2939,8 +2941,8 @@ Simulation number:                4
 Reaction step number:           200 
 SrCO3 added:             2.0000e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              3.8709e-01 
-XStrontianite:           6.1291e-01 
+XAragonite:              3.8714e-01 
+XStrontianite:           6.1286e-01 
 XCa:                     9.0898e-01 
 XSr:                     9.1023e-02 
 Misc 1:                  4.8032e-03 
@@ -2952,8 +2954,8 @@ Simulation number:                4
 Reaction step number:           201 
 SrCO3 added:             2.0100e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              3.8476e-01 
-XStrontianite:           6.1524e-01 
+XAragonite:              3.8481e-01 
+XStrontianite:           6.1519e-01 
 XCa:                     9.0898e-01 
 XSr:                     9.1023e-02 
 Misc 1:                  4.8032e-03 
@@ -2965,8 +2967,8 @@ Simulation number:                4
 Reaction step number:           202 
 SrCO3 added:             2.0200e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              3.8245e-01 
-XStrontianite:           6.1755e-01 
+XAragonite:              3.8250e-01 
+XStrontianite:           6.1750e-01 
 XCa:                     9.0898e-01 
 XSr:                     9.1023e-02 
 Misc 1:                  4.8032e-03 
@@ -2978,8 +2980,8 @@ Simulation number:                4
 Reaction step number:           203 
 SrCO3 added:             2.0300e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              3.8018e-01 
-XStrontianite:           6.1982e-01 
+XAragonite:              3.8023e-01 
+XStrontianite:           6.1977e-01 
 XCa:                     9.0898e-01 
 XSr:                     9.1023e-02 
 Misc 1:                  4.8032e-03 
@@ -2991,8 +2993,8 @@ Simulation number:                4
 Reaction step number:           204 
 SrCO3 added:             2.0400e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              3.7793e-01 
-XStrontianite:           6.2207e-01 
+XAragonite:              3.7798e-01 
+XStrontianite:           6.2202e-01 
 XCa:                     9.0898e-01 
 XSr:                     9.1023e-02 
 Misc 1:                  4.8032e-03 
@@ -3004,8 +3006,8 @@ Simulation number:                4
 Reaction step number:           205 
 SrCO3 added:             2.0500e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              3.7570e-01 
-XStrontianite:           6.2430e-01 
+XAragonite:              3.7575e-01 
+XStrontianite:           6.2425e-01 
 XCa:                     9.0898e-01 
 XSr:                     9.1023e-02 
 Misc 1:                  4.8032e-03 
@@ -3017,8 +3019,8 @@ Simulation number:                4
 Reaction step number:           206 
 SrCO3 added:             2.0600e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              3.7350e-01 
-XStrontianite:           6.2650e-01 
+XAragonite:              3.7356e-01 
+XStrontianite:           6.2644e-01 
 XCa:                     9.0898e-01 
 XSr:                     9.1023e-02 
 Misc 1:                  4.8032e-03 
@@ -3030,8 +3032,8 @@ Simulation number:                4
 Reaction step number:           207 
 SrCO3 added:             2.0700e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              3.7133e-01 
-XStrontianite:           6.2867e-01 
+XAragonite:              3.7138e-01 
+XStrontianite:           6.2862e-01 
 XCa:                     9.0898e-01 
 XSr:                     9.1023e-02 
 Misc 1:                  4.8032e-03 
@@ -3043,8 +3045,8 @@ Simulation number:                4
 Reaction step number:           208 
 SrCO3 added:             2.0800e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              3.6919e-01 
-XStrontianite:           6.3081e-01 
+XAragonite:              3.6924e-01 
+XStrontianite:           6.3076e-01 
 XCa:                     9.0898e-01 
 XSr:                     9.1023e-02 
 Misc 1:                  4.8032e-03 
@@ -3056,8 +3058,8 @@ Simulation number:                4
 Reaction step number:           209 
 SrCO3 added:             2.0900e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              3.6706e-01 
-XStrontianite:           6.3294e-01 
+XAragonite:              3.6712e-01 
+XStrontianite:           6.3288e-01 
 XCa:                     9.0898e-01 
 XSr:                     9.1023e-02 
 Misc 1:                  4.8032e-03 
@@ -3069,8 +3071,8 @@ Simulation number:                4
 Reaction step number:           210 
 SrCO3 added:             2.1000e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              3.6497e-01 
-XStrontianite:           6.3503e-01 
+XAragonite:              3.6502e-01 
+XStrontianite:           6.3498e-01 
 XCa:                     9.0898e-01 
 XSr:                     9.1023e-02 
 Misc 1:                  4.8032e-03 
@@ -3082,8 +3084,8 @@ Simulation number:                4
 Reaction step number:           211 
 SrCO3 added:             2.1100e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              3.6289e-01 
-XStrontianite:           6.3711e-01 
+XAragonite:              3.6294e-01 
+XStrontianite:           6.3706e-01 
 XCa:                     9.0898e-01 
 XSr:                     9.1023e-02 
 Misc 1:                  4.8032e-03 
@@ -3095,8 +3097,8 @@ Simulation number:                4
 Reaction step number:           212 
 SrCO3 added:             2.1200e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              3.6084e-01 
-XStrontianite:           6.3916e-01 
+XAragonite:              3.6089e-01 
+XStrontianite:           6.3911e-01 
 XCa:                     9.0898e-01 
 XSr:                     9.1023e-02 
 Misc 1:                  4.8032e-03 
@@ -3108,8 +3110,8 @@ Simulation number:                4
 Reaction step number:           213 
 SrCO3 added:             2.1300e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              3.5881e-01 
-XStrontianite:           6.4119e-01 
+XAragonite:              3.5887e-01 
+XStrontianite:           6.4113e-01 
 XCa:                     9.0898e-01 
 XSr:                     9.1023e-02 
 Misc 1:                  4.8032e-03 
@@ -3121,8 +3123,8 @@ Simulation number:                4
 Reaction step number:           214 
 SrCO3 added:             2.1400e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              3.5681e-01 
-XStrontianite:           6.4319e-01 
+XAragonite:              3.5686e-01 
+XStrontianite:           6.4314e-01 
 XCa:                     9.0898e-01 
 XSr:                     9.1023e-02 
 Misc 1:                  4.8032e-03 
@@ -3134,8 +3136,8 @@ Simulation number:                4
 Reaction step number:           215 
 SrCO3 added:             2.1500e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              3.5483e-01 
-XStrontianite:           6.4517e-01 
+XAragonite:              3.5488e-01 
+XStrontianite:           6.4512e-01 
 XCa:                     9.0898e-01 
 XSr:                     9.1023e-02 
 Misc 1:                  4.8032e-03 
@@ -3147,8 +3149,8 @@ Simulation number:                4
 Reaction step number:           216 
 SrCO3 added:             2.1600e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              3.5287e-01 
-XStrontianite:           6.4713e-01 
+XAragonite:              3.5292e-01 
+XStrontianite:           6.4708e-01 
 XCa:                     9.0898e-01 
 XSr:                     9.1023e-02 
 Misc 1:                  4.8032e-03 
@@ -3160,8 +3162,8 @@ Simulation number:                4
 Reaction step number:           217 
 SrCO3 added:             2.1700e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              3.5093e-01 
-XStrontianite:           6.4907e-01 
+XAragonite:              3.5098e-01 
+XStrontianite:           6.4902e-01 
 XCa:                     9.0898e-01 
 XSr:                     9.1023e-02 
 Misc 1:                  4.8032e-03 
@@ -3173,8 +3175,8 @@ Simulation number:                4
 Reaction step number:           218 
 SrCO3 added:             2.1800e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              3.4901e-01 
-XStrontianite:           6.5099e-01 
+XAragonite:              3.4906e-01 
+XStrontianite:           6.5094e-01 
 XCa:                     9.0898e-01 
 XSr:                     9.1023e-02 
 Misc 1:                  4.8032e-03 
@@ -3186,8 +3188,8 @@ Simulation number:                4
 Reaction step number:           219 
 SrCO3 added:             2.1900e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              3.4711e-01 
-XStrontianite:           6.5289e-01 
+XAragonite:              3.4716e-01 
+XStrontianite:           6.5284e-01 
 XCa:                     9.0898e-01 
 XSr:                     9.1023e-02 
 Misc 1:                  4.8032e-03 
@@ -3199,8 +3201,8 @@ Simulation number:                4
 Reaction step number:           220 
 SrCO3 added:             2.2000e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              3.4524e-01 
-XStrontianite:           6.5476e-01 
+XAragonite:              3.4529e-01 
+XStrontianite:           6.5471e-01 
 XCa:                     9.0898e-01 
 XSr:                     9.1023e-02 
 Misc 1:                  4.8032e-03 
@@ -3212,8 +3214,8 @@ Simulation number:                4
 Reaction step number:           221 
 SrCO3 added:             2.2100e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              3.4338e-01 
-XStrontianite:           6.5662e-01 
+XAragonite:              3.4343e-01 
+XStrontianite:           6.5657e-01 
 XCa:                     9.0898e-01 
 XSr:                     9.1023e-02 
 Misc 1:                  4.8032e-03 
@@ -3225,8 +3227,8 @@ Simulation number:                4
 Reaction step number:           222 
 SrCO3 added:             2.2200e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              3.4154e-01 
-XStrontianite:           6.5846e-01 
+XAragonite:              3.4159e-01 
+XStrontianite:           6.5841e-01 
 XCa:                     9.0898e-01 
 XSr:                     9.1023e-02 
 Misc 1:                  4.8032e-03 
@@ -3238,8 +3240,8 @@ Simulation number:                4
 Reaction step number:           223 
 SrCO3 added:             2.2300e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              3.3973e-01 
-XStrontianite:           6.6027e-01 
+XAragonite:              3.3978e-01 
+XStrontianite:           6.6022e-01 
 XCa:                     9.0898e-01 
 XSr:                     9.1023e-02 
 Misc 1:                  4.8032e-03 
@@ -3251,8 +3253,8 @@ Simulation number:                4
 Reaction step number:           224 
 SrCO3 added:             2.2400e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              3.3793e-01 
-XStrontianite:           6.6207e-01 
+XAragonite:              3.3798e-01 
+XStrontianite:           6.6202e-01 
 XCa:                     9.0898e-01 
 XSr:                     9.1023e-02 
 Misc 1:                  4.8032e-03 
@@ -3264,8 +3266,8 @@ Simulation number:                4
 Reaction step number:           225 
 SrCO3 added:             2.2500e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              3.3615e-01 
-XStrontianite:           6.6385e-01 
+XAragonite:              3.3620e-01 
+XStrontianite:           6.6380e-01 
 XCa:                     9.0898e-01 
 XSr:                     9.1023e-02 
 Misc 1:                  4.8032e-03 
@@ -3277,8 +3279,8 @@ Simulation number:                4
 Reaction step number:           226 
 SrCO3 added:             2.2600e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              3.3439e-01 
-XStrontianite:           6.6561e-01 
+XAragonite:              3.3444e-01 
+XStrontianite:           6.6556e-01 
 XCa:                     9.0898e-01 
 XSr:                     9.1023e-02 
 Misc 1:                  4.8032e-03 
@@ -3290,8 +3292,8 @@ Simulation number:                4
 Reaction step number:           227 
 SrCO3 added:             2.2700e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              3.3265e-01 
-XStrontianite:           6.6735e-01 
+XAragonite:              3.3270e-01 
+XStrontianite:           6.6730e-01 
 XCa:                     9.0898e-01 
 XSr:                     9.1023e-02 
 Misc 1:                  4.8032e-03 
@@ -3303,8 +3305,8 @@ Simulation number:                4
 Reaction step number:           228 
 SrCO3 added:             2.2800e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              3.3092e-01 
-XStrontianite:           6.6908e-01 
+XAragonite:              3.3097e-01 
+XStrontianite:           6.6903e-01 
 XCa:                     9.0898e-01 
 XSr:                     9.1023e-02 
 Misc 1:                  4.8032e-03 
@@ -3316,8 +3318,8 @@ Simulation number:                4
 Reaction step number:           229 
 SrCO3 added:             2.2900e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              3.2922e-01 
-XStrontianite:           6.7078e-01 
+XAragonite:              3.2927e-01 
+XStrontianite:           6.7073e-01 
 XCa:                     9.0898e-01 
 XSr:                     9.1023e-02 
 Misc 1:                  4.8032e-03 
@@ -3329,8 +3331,8 @@ Simulation number:                4
 Reaction step number:           230 
 SrCO3 added:             2.3000e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              3.2753e-01 
-XStrontianite:           6.7247e-01 
+XAragonite:              3.2758e-01 
+XStrontianite:           6.7242e-01 
 XCa:                     9.0898e-01 
 XSr:                     9.1023e-02 
 Misc 1:                  4.8032e-03 
@@ -3342,8 +3344,8 @@ Simulation number:                4
 Reaction step number:           231 
 SrCO3 added:             2.3100e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              3.2586e-01 
-XStrontianite:           6.7414e-01 
+XAragonite:              3.2591e-01 
+XStrontianite:           6.7409e-01 
 XCa:                     9.0898e-01 
 XSr:                     9.1023e-02 
 Misc 1:                  4.8032e-03 
@@ -3355,8 +3357,8 @@ Simulation number:                4
 Reaction step number:           232 
 SrCO3 added:             2.3200e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              3.2420e-01 
-XStrontianite:           6.7580e-01 
+XAragonite:              3.2425e-01 
+XStrontianite:           6.7575e-01 
 XCa:                     9.0898e-01 
 XSr:                     9.1023e-02 
 Misc 1:                  4.8032e-03 
@@ -3368,8 +3370,8 @@ Simulation number:                4
 Reaction step number:           233 
 SrCO3 added:             2.3300e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              3.2257e-01 
-XStrontianite:           6.7743e-01 
+XAragonite:              3.2261e-01 
+XStrontianite:           6.7739e-01 
 XCa:                     9.0898e-01 
 XSr:                     9.1023e-02 
 Misc 1:                  4.8032e-03 
@@ -3381,8 +3383,8 @@ Simulation number:                4
 Reaction step number:           234 
 SrCO3 added:             2.3400e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              3.2094e-01 
-XStrontianite:           6.7906e-01 
+XAragonite:              3.2099e-01 
+XStrontianite:           6.7901e-01 
 XCa:                     9.0898e-01 
 XSr:                     9.1023e-02 
 Misc 1:                  4.8032e-03 
@@ -3394,8 +3396,8 @@ Simulation number:                4
 Reaction step number:           235 
 SrCO3 added:             2.3500e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              3.1934e-01 
-XStrontianite:           6.8066e-01 
+XAragonite:              3.1939e-01 
+XStrontianite:           6.8061e-01 
 XCa:                     9.0898e-01 
 XSr:                     9.1023e-02 
 Misc 1:                  4.8032e-03 
@@ -3407,8 +3409,8 @@ Simulation number:                4
 Reaction step number:           236 
 SrCO3 added:             2.3600e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              3.1775e-01 
-XStrontianite:           6.8225e-01 
+XAragonite:              3.1780e-01 
+XStrontianite:           6.8220e-01 
 XCa:                     9.0898e-01 
 XSr:                     9.1023e-02 
 Misc 1:                  4.8032e-03 
@@ -3420,8 +3422,8 @@ Simulation number:                4
 Reaction step number:           237 
 SrCO3 added:             2.3700e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              3.1618e-01 
-XStrontianite:           6.8382e-01 
+XAragonite:              3.1623e-01 
+XStrontianite:           6.8377e-01 
 XCa:                     9.0898e-01 
 XSr:                     9.1023e-02 
 Misc 1:                  4.8032e-03 
@@ -3433,8 +3435,8 @@ Simulation number:                4
 Reaction step number:           238 
 SrCO3 added:             2.3800e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              3.1462e-01 
-XStrontianite:           6.8538e-01 
+XAragonite:              3.1467e-01 
+XStrontianite:           6.8533e-01 
 XCa:                     9.0898e-01 
 XSr:                     9.1023e-02 
 Misc 1:                  4.8032e-03 
@@ -3446,8 +3448,8 @@ Simulation number:                4
 Reaction step number:           239 
 SrCO3 added:             2.3900e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              3.1308e-01 
-XStrontianite:           6.8692e-01 
+XAragonite:              3.1313e-01 
+XStrontianite:           6.8687e-01 
 XCa:                     9.0898e-01 
 XSr:                     9.1023e-02 
 Misc 1:                  4.8032e-03 
@@ -3459,8 +3461,8 @@ Simulation number:                4
 Reaction step number:           240 
 SrCO3 added:             2.4000e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              3.1155e-01 
-XStrontianite:           6.8845e-01 
+XAragonite:              3.1160e-01 
+XStrontianite:           6.8840e-01 
 XCa:                     9.0898e-01 
 XSr:                     9.1023e-02 
 Misc 1:                  4.8032e-03 
@@ -3472,8 +3474,8 @@ Simulation number:                4
 Reaction step number:           241 
 SrCO3 added:             2.4100e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              3.1004e-01 
-XStrontianite:           6.8996e-01 
+XAragonite:              3.1009e-01 
+XStrontianite:           6.8991e-01 
 XCa:                     9.0898e-01 
 XSr:                     9.1023e-02 
 Misc 1:                  4.8032e-03 
@@ -3485,8 +3487,8 @@ Simulation number:                4
 Reaction step number:           242 
 SrCO3 added:             2.4200e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              3.0854e-01 
-XStrontianite:           6.9146e-01 
+XAragonite:              3.0859e-01 
+XStrontianite:           6.9141e-01 
 XCa:                     9.0898e-01 
 XSr:                     9.1023e-02 
 Misc 1:                  4.8032e-03 
@@ -3498,8 +3500,8 @@ Simulation number:                4
 Reaction step number:           243 
 SrCO3 added:             2.4300e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              3.0706e-01 
-XStrontianite:           6.9294e-01 
+XAragonite:              3.0710e-01 
+XStrontianite:           6.9290e-01 
 XCa:                     9.0898e-01 
 XSr:                     9.1023e-02 
 Misc 1:                  4.8032e-03 
@@ -3511,8 +3513,8 @@ Simulation number:                4
 Reaction step number:           244 
 SrCO3 added:             2.4400e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              3.0559e-01 
-XStrontianite:           6.9441e-01 
+XAragonite:              3.0563e-01 
+XStrontianite:           6.9437e-01 
 XCa:                     9.0898e-01 
 XSr:                     9.1023e-02 
 Misc 1:                  4.8032e-03 
@@ -3524,8 +3526,8 @@ Simulation number:                4
 Reaction step number:           245 
 SrCO3 added:             2.4500e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              3.0413e-01 
-XStrontianite:           6.9587e-01 
+XAragonite:              3.0418e-01 
+XStrontianite:           6.9582e-01 
 XCa:                     9.0898e-01 
 XSr:                     9.1023e-02 
 Misc 1:                  4.8032e-03 
@@ -3537,8 +3539,8 @@ Simulation number:                4
 Reaction step number:           246 
 SrCO3 added:             2.4600e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              3.0269e-01 
-XStrontianite:           6.9731e-01 
+XAragonite:              3.0274e-01 
+XStrontianite:           6.9726e-01 
 XCa:                     9.0898e-01 
 XSr:                     9.1023e-02 
 Misc 1:                  4.8032e-03 
@@ -3550,8 +3552,8 @@ Simulation number:                4
 Reaction step number:           247 
 SrCO3 added:             2.4700e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              3.0126e-01 
-XStrontianite:           6.9874e-01 
+XAragonite:              3.0131e-01 
+XStrontianite:           6.9869e-01 
 XCa:                     9.0898e-01 
 XSr:                     9.1023e-02 
 Misc 1:                  4.8032e-03 
@@ -3563,8 +3565,8 @@ Simulation number:                4
 Reaction step number:           248 
 SrCO3 added:             2.4800e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              2.9985e-01 
-XStrontianite:           7.0015e-01 
+XAragonite:              2.9989e-01 
+XStrontianite:           7.0011e-01 
 XCa:                     9.0898e-01 
 XSr:                     9.1023e-02 
 Misc 1:                  4.8032e-03 
@@ -3576,8 +3578,8 @@ Simulation number:                4
 Reaction step number:           249 
 SrCO3 added:             2.4900e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              2.9845e-01 
-XStrontianite:           7.0155e-01 
+XAragonite:              2.9849e-01 
+XStrontianite:           7.0151e-01 
 XCa:                     9.0898e-01 
 XSr:                     9.1023e-02 
 Misc 1:                  4.8032e-03 
@@ -3589,8 +3591,8 @@ Simulation number:                4
 Reaction step number:           250 
 SrCO3 added:             2.5000e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              2.9706e-01 
-XStrontianite:           7.0294e-01 
+XAragonite:              2.9710e-01 
+XStrontianite:           7.0290e-01 
 XCa:                     9.0898e-01 
 XSr:                     9.1023e-02 
 Misc 1:                  4.8032e-03 
@@ -3602,8 +3604,8 @@ Simulation number:                4
 Reaction step number:           251 
 SrCO3 added:             2.5100e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              2.9568e-01 
-XStrontianite:           7.0432e-01 
+XAragonite:              2.9573e-01 
+XStrontianite:           7.0427e-01 
 XCa:                     9.0898e-01 
 XSr:                     9.1023e-02 
 Misc 1:                  4.8032e-03 
@@ -3615,8 +3617,8 @@ Simulation number:                4
 Reaction step number:           252 
 SrCO3 added:             2.5200e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              2.9432e-01 
-XStrontianite:           7.0568e-01 
+XAragonite:              2.9437e-01 
+XStrontianite:           7.0563e-01 
 XCa:                     9.0898e-01 
 XSr:                     9.1023e-02 
 Misc 1:                  4.8032e-03 
@@ -3628,8 +3630,8 @@ Simulation number:                4
 Reaction step number:           253 
 SrCO3 added:             2.5300e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              2.9297e-01 
-XStrontianite:           7.0703e-01 
+XAragonite:              2.9302e-01 
+XStrontianite:           7.0698e-01 
 XCa:                     9.0898e-01 
 XSr:                     9.1023e-02 
 Misc 1:                  4.8032e-03 
@@ -3641,8 +3643,8 @@ Simulation number:                4
 Reaction step number:           254 
 SrCO3 added:             2.5400e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              2.9163e-01 
-XStrontianite:           7.0837e-01 
+XAragonite:              2.9168e-01 
+XStrontianite:           7.0832e-01 
 XCa:                     9.0898e-01 
 XSr:                     9.1023e-02 
 Misc 1:                  4.8032e-03 
@@ -3654,8 +3656,8 @@ Simulation number:                4
 Reaction step number:           255 
 SrCO3 added:             2.5500e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              2.9030e-01 
-XStrontianite:           7.0970e-01 
+XAragonite:              2.9035e-01 
+XStrontianite:           7.0965e-01 
 XCa:                     9.0898e-01 
 XSr:                     9.1023e-02 
 Misc 1:                  4.8032e-03 
@@ -3667,8 +3669,8 @@ Simulation number:                4
 Reaction step number:           256 
 SrCO3 added:             2.5600e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              2.8899e-01 
-XStrontianite:           7.1101e-01 
+XAragonite:              2.8904e-01 
+XStrontianite:           7.1096e-01 
 XCa:                     9.0898e-01 
 XSr:                     9.1023e-02 
 Misc 1:                  4.8032e-03 
@@ -3680,8 +3682,8 @@ Simulation number:                4
 Reaction step number:           257 
 SrCO3 added:             2.5700e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              2.8769e-01 
-XStrontianite:           7.1231e-01 
+XAragonite:              2.8774e-01 
+XStrontianite:           7.1226e-01 
 XCa:                     9.0898e-01 
 XSr:                     9.1023e-02 
 Misc 1:                  4.8032e-03 
@@ -3693,8 +3695,8 @@ Simulation number:                4
 Reaction step number:           258 
 SrCO3 added:             2.5800e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              2.8640e-01 
-XStrontianite:           7.1360e-01 
+XAragonite:              2.8645e-01 
+XStrontianite:           7.1355e-01 
 XCa:                     9.0898e-01 
 XSr:                     9.1023e-02 
 Misc 1:                  4.8032e-03 
@@ -3706,8 +3708,8 @@ Simulation number:                4
 Reaction step number:           259 
 SrCO3 added:             2.5900e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              2.8512e-01 
-XStrontianite:           7.1488e-01 
+XAragonite:              2.8517e-01 
+XStrontianite:           7.1483e-01 
 XCa:                     9.0898e-01 
 XSr:                     9.1023e-02 
 Misc 1:                  4.8032e-03 
@@ -3719,8 +3721,8 @@ Simulation number:                4
 Reaction step number:           260 
 SrCO3 added:             2.6000e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              2.8385e-01 
-XStrontianite:           7.1615e-01 
+XAragonite:              2.8390e-01 
+XStrontianite:           7.1610e-01 
 XCa:                     9.0898e-01 
 XSr:                     9.1023e-02 
 Misc 1:                  4.8032e-03 
@@ -3732,8 +3734,8 @@ Simulation number:                4
 Reaction step number:           261 
 SrCO3 added:             2.6100e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              2.8260e-01 
-XStrontianite:           7.1740e-01 
+XAragonite:              2.8264e-01 
+XStrontianite:           7.1736e-01 
 XCa:                     9.0898e-01 
 XSr:                     9.1023e-02 
 Misc 1:                  4.8032e-03 
@@ -3745,8 +3747,8 @@ Simulation number:                4
 Reaction step number:           262 
 SrCO3 added:             2.6200e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              2.8135e-01 
-XStrontianite:           7.1865e-01 
+XAragonite:              2.8140e-01 
+XStrontianite:           7.1860e-01 
 XCa:                     9.0898e-01 
 XSr:                     9.1023e-02 
 Misc 1:                  4.8032e-03 
@@ -3758,8 +3760,8 @@ Simulation number:                4
 Reaction step number:           263 
 SrCO3 added:             2.6300e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              2.8012e-01 
-XStrontianite:           7.1988e-01 
+XAragonite:              2.8016e-01 
+XStrontianite:           7.1984e-01 
 XCa:                     9.0898e-01 
 XSr:                     9.1023e-02 
 Misc 1:                  4.8032e-03 
@@ -3771,8 +3773,8 @@ Simulation number:                4
 Reaction step number:           264 
 SrCO3 added:             2.6400e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              2.7889e-01 
-XStrontianite:           7.2111e-01 
+XAragonite:              2.7894e-01 
+XStrontianite:           7.2106e-01 
 XCa:                     9.0898e-01 
 XSr:                     9.1023e-02 
 Misc 1:                  4.8032e-03 
@@ -3784,8 +3786,8 @@ Simulation number:                4
 Reaction step number:           265 
 SrCO3 added:             2.6500e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              2.7768e-01 
-XStrontianite:           7.2232e-01 
+XAragonite:              2.7773e-01 
+XStrontianite:           7.2227e-01 
 XCa:                     9.0898e-01 
 XSr:                     9.1023e-02 
 Misc 1:                  4.8032e-03 
@@ -3797,8 +3799,8 @@ Simulation number:                4
 Reaction step number:           266 
 SrCO3 added:             2.6600e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              2.7648e-01 
-XStrontianite:           7.2352e-01 
+XAragonite:              2.7652e-01 
+XStrontianite:           7.2348e-01 
 XCa:                     9.0898e-01 
 XSr:                     9.1023e-02 
 Misc 1:                  4.8032e-03 
@@ -3810,8 +3812,8 @@ Simulation number:                4
 Reaction step number:           267 
 SrCO3 added:             2.6700e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              2.7529e-01 
-XStrontianite:           7.2471e-01 
+XAragonite:              2.7533e-01 
+XStrontianite:           7.2467e-01 
 XCa:                     9.0898e-01 
 XSr:                     9.1023e-02 
 Misc 1:                  4.8032e-03 
@@ -3823,8 +3825,8 @@ Simulation number:                4
 Reaction step number:           268 
 SrCO3 added:             2.6800e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              2.7411e-01 
-XStrontianite:           7.2589e-01 
+XAragonite:              2.7415e-01 
+XStrontianite:           7.2585e-01 
 XCa:                     9.0898e-01 
 XSr:                     9.1023e-02 
 Misc 1:                  4.8032e-03 
@@ -3836,8 +3838,8 @@ Simulation number:                4
 Reaction step number:           269 
 SrCO3 added:             2.6900e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              2.7293e-01 
-XStrontianite:           7.2707e-01 
+XAragonite:              2.7298e-01 
+XStrontianite:           7.2702e-01 
 XCa:                     9.0898e-01 
 XSr:                     9.1023e-02 
 Misc 1:                  4.8032e-03 
@@ -3849,8 +3851,8 @@ Simulation number:                4
 Reaction step number:           270 
 SrCO3 added:             2.7000e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              2.7177e-01 
-XStrontianite:           7.2823e-01 
+XAragonite:              2.7182e-01 
+XStrontianite:           7.2818e-01 
 XCa:                     9.0898e-01 
 XSr:                     9.1023e-02 
 Misc 1:                  4.8032e-03 
@@ -3862,8 +3864,8 @@ Simulation number:                4
 Reaction step number:           271 
 SrCO3 added:             2.7100e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              2.7062e-01 
-XStrontianite:           7.2938e-01 
+XAragonite:              2.7067e-01 
+XStrontianite:           7.2933e-01 
 XCa:                     9.0898e-01 
 XSr:                     9.1023e-02 
 Misc 1:                  4.8032e-03 
@@ -3875,8 +3877,8 @@ Simulation number:                4
 Reaction step number:           272 
 SrCO3 added:             2.7200e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              2.6948e-01 
-XStrontianite:           7.3052e-01 
+XAragonite:              2.6952e-01 
+XStrontianite:           7.3048e-01 
 XCa:                     9.0898e-01 
 XSr:                     9.1023e-02 
 Misc 1:                  4.8032e-03 
@@ -3888,8 +3890,8 @@ Simulation number:                4
 Reaction step number:           273 
 SrCO3 added:             2.7300e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              2.6835e-01 
-XStrontianite:           7.3165e-01 
+XAragonite:              2.6839e-01 
+XStrontianite:           7.3161e-01 
 XCa:                     9.0898e-01 
 XSr:                     9.1023e-02 
 Misc 1:                  4.8032e-03 
@@ -3901,8 +3903,8 @@ Simulation number:                4
 Reaction step number:           274 
 SrCO3 added:             2.7400e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              2.6722e-01 
-XStrontianite:           7.3278e-01 
+XAragonite:              2.6727e-01 
+XStrontianite:           7.3273e-01 
 XCa:                     9.0898e-01 
 XSr:                     9.1023e-02 
 Misc 1:                  4.8032e-03 
@@ -3914,8 +3916,8 @@ Simulation number:                4
 Reaction step number:           275 
 SrCO3 added:             2.7500e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              2.6611e-01 
-XStrontianite:           7.3389e-01 
+XAragonite:              2.6615e-01 
+XStrontianite:           7.3385e-01 
 XCa:                     9.0898e-01 
 XSr:                     9.1023e-02 
 Misc 1:                  4.8032e-03 
@@ -3927,8 +3929,8 @@ Simulation number:                4
 Reaction step number:           276 
 SrCO3 added:             2.7600e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              2.6501e-01 
-XStrontianite:           7.3499e-01 
+XAragonite:              2.6505e-01 
+XStrontianite:           7.3495e-01 
 XCa:                     9.0898e-01 
 XSr:                     9.1023e-02 
 Misc 1:                  4.8032e-03 
@@ -3940,8 +3942,8 @@ Simulation number:                4
 Reaction step number:           277 
 SrCO3 added:             2.7700e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              2.6391e-01 
-XStrontianite:           7.3609e-01 
+XAragonite:              2.6395e-01 
+XStrontianite:           7.3605e-01 
 XCa:                     9.0898e-01 
 XSr:                     9.1023e-02 
 Misc 1:                  4.8032e-03 
@@ -3953,8 +3955,8 @@ Simulation number:                4
 Reaction step number:           278 
 SrCO3 added:             2.7800e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              2.6282e-01 
-XStrontianite:           7.3718e-01 
+XAragonite:              2.6287e-01 
+XStrontianite:           7.3713e-01 
 XCa:                     9.0898e-01 
 XSr:                     9.1023e-02 
 Misc 1:                  4.8032e-03 
@@ -3966,8 +3968,8 @@ Simulation number:                4
 Reaction step number:           279 
 SrCO3 added:             2.7900e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              2.6175e-01 
-XStrontianite:           7.3825e-01 
+XAragonite:              2.6179e-01 
+XStrontianite:           7.3821e-01 
 XCa:                     9.0898e-01 
 XSr:                     9.1023e-02 
 Misc 1:                  4.8032e-03 
@@ -3979,8 +3981,8 @@ Simulation number:                4
 Reaction step number:           280 
 SrCO3 added:             2.8000e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              2.6068e-01 
-XStrontianite:           7.3932e-01 
+XAragonite:              2.6072e-01 
+XStrontianite:           7.3928e-01 
 XCa:                     9.0898e-01 
 XSr:                     9.1023e-02 
 Misc 1:                  4.8032e-03 
@@ -3992,8 +3994,8 @@ Simulation number:                4
 Reaction step number:           281 
 SrCO3 added:             2.8100e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              2.5962e-01 
-XStrontianite:           7.4038e-01 
+XAragonite:              2.5966e-01 
+XStrontianite:           7.4034e-01 
 XCa:                     9.0898e-01 
 XSr:                     9.1023e-02 
 Misc 1:                  4.8032e-03 
@@ -4005,8 +4007,8 @@ Simulation number:                4
 Reaction step number:           282 
 SrCO3 added:             2.8200e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              2.5857e-01 
-XStrontianite:           7.4143e-01 
+XAragonite:              2.5861e-01 
+XStrontianite:           7.4139e-01 
 XCa:                     9.0898e-01 
 XSr:                     9.1023e-02 
 Misc 1:                  4.8032e-03 
@@ -4018,8 +4020,8 @@ Simulation number:                4
 Reaction step number:           283 
 SrCO3 added:             2.8300e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              2.5752e-01 
-XStrontianite:           7.4248e-01 
+XAragonite:              2.5757e-01 
+XStrontianite:           7.4243e-01 
 XCa:                     9.0898e-01 
 XSr:                     9.1023e-02 
 Misc 1:                  4.8032e-03 
@@ -4031,8 +4033,8 @@ Simulation number:                4
 Reaction step number:           284 
 SrCO3 added:             2.8400e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              2.5649e-01 
-XStrontianite:           7.4351e-01 
+XAragonite:              2.5653e-01 
+XStrontianite:           7.4347e-01 
 XCa:                     9.0898e-01 
 XSr:                     9.1023e-02 
 Misc 1:                  4.8032e-03 
@@ -4044,8 +4046,8 @@ Simulation number:                4
 Reaction step number:           285 
 SrCO3 added:             2.8500e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              2.5546e-01 
-XStrontianite:           7.4454e-01 
+XAragonite:              2.5551e-01 
+XStrontianite:           7.4449e-01 
 XCa:                     9.0898e-01 
 XSr:                     9.1023e-02 
 Misc 1:                  4.8032e-03 
@@ -4057,8 +4059,8 @@ Simulation number:                4
 Reaction step number:           286 
 SrCO3 added:             2.8600e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              2.5445e-01 
-XStrontianite:           7.4555e-01 
+XAragonite:              2.5449e-01 
+XStrontianite:           7.4551e-01 
 XCa:                     9.0898e-01 
 XSr:                     9.1023e-02 
 Misc 1:                  4.8032e-03 
@@ -4070,8 +4072,8 @@ Simulation number:                4
 Reaction step number:           287 
 SrCO3 added:             2.8700e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              2.5344e-01 
-XStrontianite:           7.4656e-01 
+XAragonite:              2.5348e-01 
+XStrontianite:           7.4652e-01 
 XCa:                     9.0898e-01 
 XSr:                     9.1023e-02 
 Misc 1:                  4.8032e-03 
@@ -4083,8 +4085,8 @@ Simulation number:                4
 Reaction step number:           288 
 SrCO3 added:             2.8800e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              2.5243e-01 
-XStrontianite:           7.4757e-01 
+XAragonite:              2.5248e-01 
+XStrontianite:           7.4752e-01 
 XCa:                     9.0898e-01 
 XSr:                     9.1023e-02 
 Misc 1:                  4.8032e-03 
@@ -4096,8 +4098,8 @@ Simulation number:                4
 Reaction step number:           289 
 SrCO3 added:             2.8900e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              2.5144e-01 
-XStrontianite:           7.4856e-01 
+XAragonite:              2.5148e-01 
+XStrontianite:           7.4852e-01 
 XCa:                     9.0898e-01 
 XSr:                     9.1023e-02 
 Misc 1:                  4.8032e-03 
@@ -4109,8 +4111,8 @@ Simulation number:                4
 Reaction step number:           290 
 SrCO3 added:             2.9000e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              2.5045e-01 
-XStrontianite:           7.4955e-01 
+XAragonite:              2.5050e-01 
+XStrontianite:           7.4950e-01 
 XCa:                     9.0898e-01 
 XSr:                     9.1023e-02 
 Misc 1:                  4.8032e-03 
@@ -4122,8 +4124,8 @@ Simulation number:                4
 Reaction step number:           291 
 SrCO3 added:             2.9100e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              2.4948e-01 
-XStrontianite:           7.5052e-01 
+XAragonite:              2.4952e-01 
+XStrontianite:           7.5048e-01 
 XCa:                     9.0898e-01 
 XSr:                     9.1023e-02 
 Misc 1:                  4.8032e-03 
@@ -4135,8 +4137,8 @@ Simulation number:                4
 Reaction step number:           292 
 SrCO3 added:             2.9200e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              2.4851e-01 
-XStrontianite:           7.5149e-01 
+XAragonite:              2.4855e-01 
+XStrontianite:           7.5145e-01 
 XCa:                     9.0898e-01 
 XSr:                     9.1023e-02 
 Misc 1:                  4.8032e-03 
@@ -4148,8 +4150,8 @@ Simulation number:                4
 Reaction step number:           293 
 SrCO3 added:             2.9300e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              2.4754e-01 
-XStrontianite:           7.5246e-01 
+XAragonite:              2.4758e-01 
+XStrontianite:           7.5242e-01 
 XCa:                     9.0898e-01 
 XSr:                     9.1023e-02 
 Misc 1:                  4.8032e-03 
@@ -4161,8 +4163,8 @@ Simulation number:                4
 Reaction step number:           294 
 SrCO3 added:             2.9400e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              2.4659e-01 
-XStrontianite:           7.5341e-01 
+XAragonite:              2.4663e-01 
+XStrontianite:           7.5337e-01 
 XCa:                     9.0898e-01 
 XSr:                     9.1023e-02 
 Misc 1:                  4.8032e-03 
@@ -4174,8 +4176,8 @@ Simulation number:                4
 Reaction step number:           295 
 SrCO3 added:             2.9500e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              2.4564e-01 
-XStrontianite:           7.5436e-01 
+XAragonite:              2.4568e-01 
+XStrontianite:           7.5432e-01 
 XCa:                     9.0898e-01 
 XSr:                     9.1023e-02 
 Misc 1:                  4.8032e-03 
@@ -4187,8 +4189,8 @@ Simulation number:                4
 Reaction step number:           296 
 SrCO3 added:             2.9600e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              2.4470e-01 
-XStrontianite:           7.5530e-01 
+XAragonite:              2.4474e-01 
+XStrontianite:           7.5526e-01 
 XCa:                     9.0898e-01 
 XSr:                     9.1023e-02 
 Misc 1:                  4.8032e-03 
@@ -4200,8 +4202,8 @@ Simulation number:                4
 Reaction step number:           297 
 SrCO3 added:             2.9700e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              2.4376e-01 
-XStrontianite:           7.5624e-01 
+XAragonite:              2.4380e-01 
+XStrontianite:           7.5620e-01 
 XCa:                     9.0898e-01 
 XSr:                     9.1023e-02 
 Misc 1:                  4.8032e-03 
@@ -4213,8 +4215,8 @@ Simulation number:                4
 Reaction step number:           298 
 SrCO3 added:             2.9800e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              2.4284e-01 
-XStrontianite:           7.5716e-01 
+XAragonite:              2.4288e-01 
+XStrontianite:           7.5712e-01 
 XCa:                     9.0898e-01 
 XSr:                     9.1023e-02 
 Misc 1:                  4.8032e-03 
@@ -4226,8 +4228,8 @@ Simulation number:                4
 Reaction step number:           299 
 SrCO3 added:             2.9900e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              2.4192e-01 
-XStrontianite:           7.5808e-01 
+XAragonite:              2.4196e-01 
+XStrontianite:           7.5804e-01 
 XCa:                     9.0898e-01 
 XSr:                     9.1023e-02 
 Misc 1:                  4.8032e-03 
@@ -4239,8 +4241,8 @@ Simulation number:                4
 Reaction step number:           300 
 SrCO3 added:             3.0000e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              2.4100e-01 
-XStrontianite:           7.5900e-01 
+XAragonite:              2.4104e-01 
+XStrontianite:           7.5896e-01 
 XCa:                     9.0898e-01 
 XSr:                     9.1023e-02 
 Misc 1:                  4.8032e-03 
@@ -4252,8 +4254,8 @@ Simulation number:                4
 Reaction step number:           301 
 SrCO3 added:             3.0100e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              2.4010e-01 
-XStrontianite:           7.5990e-01 
+XAragonite:              2.4014e-01 
+XStrontianite:           7.5986e-01 
 XCa:                     9.0898e-01 
 XSr:                     9.1023e-02 
 Misc 1:                  4.8032e-03 
@@ -4265,8 +4267,8 @@ Simulation number:                4
 Reaction step number:           302 
 SrCO3 added:             3.0200e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              2.3920e-01 
-XStrontianite:           7.6080e-01 
+XAragonite:              2.3924e-01 
+XStrontianite:           7.6076e-01 
 XCa:                     9.0898e-01 
 XSr:                     9.1023e-02 
 Misc 1:                  4.8032e-03 
@@ -4278,8 +4280,8 @@ Simulation number:                4
 Reaction step number:           303 
 SrCO3 added:             3.0300e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              2.3830e-01 
-XStrontianite:           7.6170e-01 
+XAragonite:              2.3835e-01 
+XStrontianite:           7.6165e-01 
 XCa:                     9.0898e-01 
 XSr:                     9.1023e-02 
 Misc 1:                  4.8032e-03 
@@ -4291,8 +4293,8 @@ Simulation number:                4
 Reaction step number:           304 
 SrCO3 added:             3.0400e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              2.3742e-01 
-XStrontianite:           7.6258e-01 
+XAragonite:              2.3746e-01 
+XStrontianite:           7.6254e-01 
 XCa:                     9.0898e-01 
 XSr:                     9.1023e-02 
 Misc 1:                  4.8032e-03 
@@ -4304,8 +4306,8 @@ Simulation number:                4
 Reaction step number:           305 
 SrCO3 added:             3.0500e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              2.3654e-01 
-XStrontianite:           7.6346e-01 
+XAragonite:              2.3658e-01 
+XStrontianite:           7.6342e-01 
 XCa:                     9.0898e-01 
 XSr:                     9.1023e-02 
 Misc 1:                  4.8032e-03 
@@ -4317,8 +4319,8 @@ Simulation number:                4
 Reaction step number:           306 
 SrCO3 added:             3.0600e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              2.3567e-01 
-XStrontianite:           7.6433e-01 
+XAragonite:              2.3571e-01 
+XStrontianite:           7.6429e-01 
 XCa:                     9.0898e-01 
 XSr:                     9.1023e-02 
 Misc 1:                  4.8032e-03 
@@ -4330,8 +4332,8 @@ Simulation number:                4
 Reaction step number:           307 
 SrCO3 added:             3.0700e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              2.3480e-01 
-XStrontianite:           7.6520e-01 
+XAragonite:              2.3484e-01 
+XStrontianite:           7.6516e-01 
 XCa:                     9.0898e-01 
 XSr:                     9.1023e-02 
 Misc 1:                  4.8032e-03 
@@ -4343,8 +4345,8 @@ Simulation number:                4
 Reaction step number:           308 
 SrCO3 added:             3.0800e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              2.3394e-01 
-XStrontianite:           7.6606e-01 
+XAragonite:              2.3398e-01 
+XStrontianite:           7.6602e-01 
 XCa:                     9.0898e-01 
 XSr:                     9.1023e-02 
 Misc 1:                  4.8032e-03 
@@ -4356,8 +4358,8 @@ Simulation number:                4
 Reaction step number:           309 
 SrCO3 added:             3.0900e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              2.3309e-01 
-XStrontianite:           7.6691e-01 
+XAragonite:              2.3313e-01 
+XStrontianite:           7.6687e-01 
 XCa:                     9.0898e-01 
 XSr:                     9.1023e-02 
 Misc 1:                  4.8032e-03 
@@ -4369,8 +4371,8 @@ Simulation number:                4
 Reaction step number:           310 
 SrCO3 added:             3.1000e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              2.3224e-01 
-XStrontianite:           7.6776e-01 
+XAragonite:              2.3228e-01 
+XStrontianite:           7.6772e-01 
 XCa:                     9.0898e-01 
 XSr:                     9.1023e-02 
 Misc 1:                  4.8032e-03 
@@ -4382,8 +4384,8 @@ Simulation number:                4
 Reaction step number:           311 
 SrCO3 added:             3.1100e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              2.3140e-01 
-XStrontianite:           7.6860e-01 
+XAragonite:              2.3144e-01 
+XStrontianite:           7.6856e-01 
 XCa:                     9.0898e-01 
 XSr:                     9.1023e-02 
 Misc 1:                  4.8032e-03 
@@ -4395,8 +4397,8 @@ Simulation number:                4
 Reaction step number:           312 
 SrCO3 added:             3.1200e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              2.3056e-01 
-XStrontianite:           7.6944e-01 
+XAragonite:              2.3060e-01 
+XStrontianite:           7.6940e-01 
 XCa:                     9.0898e-01 
 XSr:                     9.1023e-02 
 Misc 1:                  4.8032e-03 
@@ -4408,8 +4410,8 @@ Simulation number:                4
 Reaction step number:           313 
 SrCO3 added:             3.1300e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              2.2973e-01 
-XStrontianite:           7.7027e-01 
+XAragonite:              2.2977e-01 
+XStrontianite:           7.7023e-01 
 XCa:                     9.0898e-01 
 XSr:                     9.1023e-02 
 Misc 1:                  4.8032e-03 
@@ -4421,8 +4423,8 @@ Simulation number:                4
 Reaction step number:           314 
 SrCO3 added:             3.1400e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              2.2891e-01 
-XStrontianite:           7.7109e-01 
+XAragonite:              2.2895e-01 
+XStrontianite:           7.7105e-01 
 XCa:                     9.0898e-01 
 XSr:                     9.1023e-02 
 Misc 1:                  4.8032e-03 
@@ -4434,8 +4436,8 @@ Simulation number:                4
 Reaction step number:           315 
 SrCO3 added:             3.1500e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              2.2809e-01 
-XStrontianite:           7.7191e-01 
+XAragonite:              2.2813e-01 
+XStrontianite:           7.7187e-01 
 XCa:                     9.0898e-01 
 XSr:                     9.1023e-02 
 Misc 1:                  4.8032e-03 
@@ -4447,8 +4449,8 @@ Simulation number:                4
 Reaction step number:           316 
 SrCO3 added:             3.1600e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              2.2728e-01 
-XStrontianite:           7.7272e-01 
+XAragonite:              2.2732e-01 
+XStrontianite:           7.7268e-01 
 XCa:                     9.0898e-01 
 XSr:                     9.1023e-02 
 Misc 1:                  4.8032e-03 
@@ -4460,8 +4462,8 @@ Simulation number:                4
 Reaction step number:           317 
 SrCO3 added:             3.1700e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              2.2647e-01 
-XStrontianite:           7.7353e-01 
+XAragonite:              2.2651e-01 
+XStrontianite:           7.7349e-01 
 XCa:                     9.0898e-01 
 XSr:                     9.1023e-02 
 Misc 1:                  4.8032e-03 
@@ -4473,8 +4475,8 @@ Simulation number:                4
 Reaction step number:           318 
 SrCO3 added:             3.1800e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              2.2567e-01 
-XStrontianite:           7.7433e-01 
+XAragonite:              2.2571e-01 
+XStrontianite:           7.7429e-01 
 XCa:                     9.0898e-01 
 XSr:                     9.1023e-02 
 Misc 1:                  4.8032e-03 
@@ -4486,8 +4488,8 @@ Simulation number:                4
 Reaction step number:           319 
 SrCO3 added:             3.1900e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              2.2488e-01 
-XStrontianite:           7.7512e-01 
+XAragonite:              2.2492e-01 
+XStrontianite:           7.7508e-01 
 XCa:                     9.0898e-01 
 XSr:                     9.1023e-02 
 Misc 1:                  4.8032e-03 
@@ -4499,8 +4501,8 @@ Simulation number:                4
 Reaction step number:           320 
 SrCO3 added:             3.2000e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              2.2409e-01 
-XStrontianite:           7.7591e-01 
+XAragonite:              2.2413e-01 
+XStrontianite:           7.7587e-01 
 XCa:                     9.0898e-01 
 XSr:                     9.1023e-02 
 Misc 1:                  4.8032e-03 
@@ -4512,8 +4514,8 @@ Simulation number:                4
 Reaction step number:           321 
 SrCO3 added:             3.2100e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              2.2330e-01 
-XStrontianite:           7.7670e-01 
+XAragonite:              2.2334e-01 
+XStrontianite:           7.7666e-01 
 XCa:                     9.0898e-01 
 XSr:                     9.1023e-02 
 Misc 1:                  4.8032e-03 
@@ -4525,8 +4527,8 @@ Simulation number:                4
 Reaction step number:           322 
 SrCO3 added:             3.2200e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              2.2253e-01 
-XStrontianite:           7.7747e-01 
+XAragonite:              2.2257e-01 
+XStrontianite:           7.7743e-01 
 XCa:                     9.0898e-01 
 XSr:                     9.1023e-02 
 Misc 1:                  4.8032e-03 
@@ -4538,8 +4540,8 @@ Simulation number:                4
 Reaction step number:           323 
 SrCO3 added:             3.2300e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              2.2175e-01 
-XStrontianite:           7.7825e-01 
+XAragonite:              2.2179e-01 
+XStrontianite:           7.7821e-01 
 XCa:                     9.0898e-01 
 XSr:                     9.1023e-02 
 Misc 1:                  4.8032e-03 
@@ -4551,8 +4553,8 @@ Simulation number:                4
 Reaction step number:           324 
 SrCO3 added:             3.2400e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              2.2099e-01 
-XStrontianite:           7.7901e-01 
+XAragonite:              2.2103e-01 
+XStrontianite:           7.7897e-01 
 XCa:                     9.0898e-01 
 XSr:                     9.1023e-02 
 Misc 1:                  4.8032e-03 
@@ -4564,8 +4566,8 @@ Simulation number:                4
 Reaction step number:           325 
 SrCO3 added:             3.2500e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              2.2022e-01 
-XStrontianite:           7.7978e-01 
+XAragonite:              2.2026e-01 
+XStrontianite:           7.7974e-01 
 XCa:                     9.0898e-01 
 XSr:                     9.1023e-02 
 Misc 1:                  4.8032e-03 
@@ -4577,8 +4579,8 @@ Simulation number:                4
 Reaction step number:           326 
 SrCO3 added:             3.2600e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              2.1947e-01 
-XStrontianite:           7.8053e-01 
+XAragonite:              2.1951e-01 
+XStrontianite:           7.8049e-01 
 XCa:                     9.0898e-01 
 XSr:                     9.1023e-02 
 Misc 1:                  4.8032e-03 
@@ -4590,8 +4592,8 @@ Simulation number:                4
 Reaction step number:           327 
 SrCO3 added:             3.2700e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              2.1872e-01 
-XStrontianite:           7.8128e-01 
+XAragonite:              2.1876e-01 
+XStrontianite:           7.8124e-01 
 XCa:                     9.0898e-01 
 XSr:                     9.1023e-02 
 Misc 1:                  4.8032e-03 
@@ -4603,8 +4605,8 @@ Simulation number:                4
 Reaction step number:           328 
 SrCO3 added:             3.2800e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              2.1797e-01 
-XStrontianite:           7.8203e-01 
+XAragonite:              2.1801e-01 
+XStrontianite:           7.8199e-01 
 XCa:                     9.0898e-01 
 XSr:                     9.1023e-02 
 Misc 1:                  4.8032e-03 
@@ -4616,8 +4618,8 @@ Simulation number:                4
 Reaction step number:           329 
 SrCO3 added:             3.2900e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              2.1723e-01 
-XStrontianite:           7.8277e-01 
+XAragonite:              2.1727e-01 
+XStrontianite:           7.8273e-01 
 XCa:                     9.0898e-01 
 XSr:                     9.1023e-02 
 Misc 1:                  4.8032e-03 
@@ -4629,8 +4631,8 @@ Simulation number:                4
 Reaction step number:           330 
 SrCO3 added:             3.3000e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              2.1649e-01 
-XStrontianite:           7.8351e-01 
+XAragonite:              2.1653e-01 
+XStrontianite:           7.8347e-01 
 XCa:                     9.0898e-01 
 XSr:                     9.1023e-02 
 Misc 1:                  4.8032e-03 
@@ -4642,8 +4644,8 @@ Simulation number:                4
 Reaction step number:           331 
 SrCO3 added:             3.3100e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              2.1576e-01 
-XStrontianite:           7.8424e-01 
+XAragonite:              2.1580e-01 
+XStrontianite:           7.8420e-01 
 XCa:                     9.0898e-01 
 XSr:                     9.1023e-02 
 Misc 1:                  4.8032e-03 
@@ -4655,8 +4657,8 @@ Simulation number:                4
 Reaction step number:           332 
 SrCO3 added:             3.3200e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              2.1503e-01 
-XStrontianite:           7.8497e-01 
+XAragonite:              2.1507e-01 
+XStrontianite:           7.8493e-01 
 XCa:                     9.0898e-01 
 XSr:                     9.1023e-02 
 Misc 1:                  4.8032e-03 
@@ -4668,8 +4670,8 @@ Simulation number:                4
 Reaction step number:           333 
 SrCO3 added:             3.3300e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              2.1431e-01 
-XStrontianite:           7.8569e-01 
+XAragonite:              2.1435e-01 
+XStrontianite:           7.8565e-01 
 XCa:                     9.0898e-01 
 XSr:                     9.1023e-02 
 Misc 1:                  4.8032e-03 
@@ -4681,8 +4683,8 @@ Simulation number:                4
 Reaction step number:           334 
 SrCO3 added:             3.3400e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              2.1360e-01 
-XStrontianite:           7.8640e-01 
+XAragonite:              2.1363e-01 
+XStrontianite:           7.8637e-01 
 XCa:                     9.0898e-01 
 XSr:                     9.1023e-02 
 Misc 1:                  4.8032e-03 
@@ -4694,8 +4696,8 @@ Simulation number:                4
 Reaction step number:           335 
 SrCO3 added:             3.3500e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              2.1288e-01 
-XStrontianite:           7.8712e-01 
+XAragonite:              2.1292e-01 
+XStrontianite:           7.8708e-01 
 XCa:                     9.0898e-01 
 XSr:                     9.1023e-02 
 Misc 1:                  4.8032e-03 
@@ -4707,8 +4709,8 @@ Simulation number:                4
 Reaction step number:           336 
 SrCO3 added:             3.3600e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              2.1218e-01 
-XStrontianite:           7.8782e-01 
+XAragonite:              2.1221e-01 
+XStrontianite:           7.8779e-01 
 XCa:                     9.0898e-01 
 XSr:                     9.1023e-02 
 Misc 1:                  4.8032e-03 
@@ -4720,8 +4722,8 @@ Simulation number:                4
 Reaction step number:           337 
 SrCO3 added:             3.3700e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              2.1147e-01 
-XStrontianite:           7.8853e-01 
+XAragonite:              2.1151e-01 
+XStrontianite:           7.8849e-01 
 XCa:                     9.0898e-01 
 XSr:                     9.1023e-02 
 Misc 1:                  4.8032e-03 
@@ -4733,8 +4735,8 @@ Simulation number:                4
 Reaction step number:           338 
 SrCO3 added:             3.3800e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              2.1078e-01 
-XStrontianite:           7.8922e-01 
+XAragonite:              2.1081e-01 
+XStrontianite:           7.8919e-01 
 XCa:                     9.0898e-01 
 XSr:                     9.1023e-02 
 Misc 1:                  4.8032e-03 
@@ -4746,8 +4748,8 @@ Simulation number:                4
 Reaction step number:           339 
 SrCO3 added:             3.3900e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              2.1008e-01 
-XStrontianite:           7.8992e-01 
+XAragonite:              2.1012e-01 
+XStrontianite:           7.8988e-01 
 XCa:                     9.0898e-01 
 XSr:                     9.1023e-02 
 Misc 1:                  4.8032e-03 
@@ -4759,8 +4761,8 @@ Simulation number:                4
 Reaction step number:           340 
 SrCO3 added:             3.4000e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              2.0939e-01 
-XStrontianite:           7.9061e-01 
+XAragonite:              2.0943e-01 
+XStrontianite:           7.9057e-01 
 XCa:                     9.0898e-01 
 XSr:                     9.1023e-02 
 Misc 1:                  4.8032e-03 
@@ -4772,8 +4774,8 @@ Simulation number:                4
 Reaction step number:           341 
 SrCO3 added:             3.4100e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              2.0871e-01 
-XStrontianite:           7.9129e-01 
+XAragonite:              2.0875e-01 
+XStrontianite:           7.9125e-01 
 XCa:                     9.0898e-01 
 XSr:                     9.1023e-02 
 Misc 1:                  4.8032e-03 
@@ -4785,8 +4787,8 @@ Simulation number:                4
 Reaction step number:           342 
 SrCO3 added:             3.4200e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              2.0803e-01 
-XStrontianite:           7.9197e-01 
+XAragonite:              2.0807e-01 
+XStrontianite:           7.9193e-01 
 XCa:                     9.0898e-01 
 XSr:                     9.1023e-02 
 Misc 1:                  4.8032e-03 
@@ -4798,8 +4800,8 @@ Simulation number:                4
 Reaction step number:           343 
 SrCO3 added:             3.4300e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              2.0735e-01 
-XStrontianite:           7.9265e-01 
+XAragonite:              2.0739e-01 
+XStrontianite:           7.9261e-01 
 XCa:                     9.0898e-01 
 XSr:                     9.1023e-02 
 Misc 1:                  4.8032e-03 
@@ -4811,8 +4813,8 @@ Simulation number:                4
 Reaction step number:           344 
 SrCO3 added:             3.4400e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              2.0668e-01 
-XStrontianite:           7.9332e-01 
+XAragonite:              2.0672e-01 
+XStrontianite:           7.9328e-01 
 XCa:                     9.0898e-01 
 XSr:                     9.1023e-02 
 Misc 1:                  4.8032e-03 
@@ -4824,8 +4826,8 @@ Simulation number:                4
 Reaction step number:           345 
 SrCO3 added:             3.4500e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              2.0602e-01 
-XStrontianite:           7.9398e-01 
+XAragonite:              2.0605e-01 
+XStrontianite:           7.9395e-01 
 XCa:                     9.0898e-01 
 XSr:                     9.1023e-02 
 Misc 1:                  4.8032e-03 
@@ -4837,8 +4839,8 @@ Simulation number:                4
 Reaction step number:           346 
 SrCO3 added:             3.4600e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              2.0535e-01 
-XStrontianite:           7.9465e-01 
+XAragonite:              2.0539e-01 
+XStrontianite:           7.9461e-01 
 XCa:                     9.0898e-01 
 XSr:                     9.1023e-02 
 Misc 1:                  4.8032e-03 
@@ -4850,8 +4852,8 @@ Simulation number:                4
 Reaction step number:           347 
 SrCO3 added:             3.4700e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              2.0469e-01 
-XStrontianite:           7.9531e-01 
+XAragonite:              2.0473e-01 
+XStrontianite:           7.9527e-01 
 XCa:                     9.0898e-01 
 XSr:                     9.1023e-02 
 Misc 1:                  4.8032e-03 
@@ -4863,8 +4865,8 @@ Simulation number:                4
 Reaction step number:           348 
 SrCO3 added:             3.4800e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              2.0404e-01 
-XStrontianite:           7.9596e-01 
+XAragonite:              2.0408e-01 
+XStrontianite:           7.9592e-01 
 XCa:                     9.0898e-01 
 XSr:                     9.1023e-02 
 Misc 1:                  4.8032e-03 
@@ -4876,8 +4878,8 @@ Simulation number:                4
 Reaction step number:           349 
 SrCO3 added:             3.4900e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              2.0339e-01 
-XStrontianite:           7.9661e-01 
+XAragonite:              2.0343e-01 
+XStrontianite:           7.9657e-01 
 XCa:                     9.0898e-01 
 XSr:                     9.1023e-02 
 Misc 1:                  4.8032e-03 
@@ -4889,8 +4891,8 @@ Simulation number:                4
 Reaction step number:           350 
 SrCO3 added:             3.5000e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              2.0274e-01 
-XStrontianite:           7.9726e-01 
+XAragonite:              2.0278e-01 
+XStrontianite:           7.9722e-01 
 XCa:                     9.0898e-01 
 XSr:                     9.1023e-02 
 Misc 1:                  4.8032e-03 
@@ -4902,8 +4904,8 @@ Simulation number:                4
 Reaction step number:           351 
 SrCO3 added:             3.5100e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              2.0210e-01 
-XStrontianite:           7.9790e-01 
+XAragonite:              2.0214e-01 
+XStrontianite:           7.9786e-01 
 XCa:                     9.0898e-01 
 XSr:                     9.1023e-02 
 Misc 1:                  4.8032e-03 
@@ -4915,8 +4917,8 @@ Simulation number:                4
 Reaction step number:           352 
 SrCO3 added:             3.5200e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              2.0147e-01 
-XStrontianite:           7.9853e-01 
+XAragonite:              2.0150e-01 
+XStrontianite:           7.9850e-01 
 XCa:                     9.0898e-01 
 XSr:                     9.1023e-02 
 Misc 1:                  4.8032e-03 
@@ -4928,8 +4930,8 @@ Simulation number:                4
 Reaction step number:           353 
 SrCO3 added:             3.5300e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              2.0083e-01 
-XStrontianite:           7.9917e-01 
+XAragonite:              2.0087e-01 
+XStrontianite:           7.9913e-01 
 XCa:                     9.0898e-01 
 XSr:                     9.1023e-02 
 Misc 1:                  4.8032e-03 
@@ -4941,8 +4943,8 @@ Simulation number:                4
 Reaction step number:           354 
 SrCO3 added:             3.5400e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              2.0020e-01 
-XStrontianite:           7.9980e-01 
+XAragonite:              2.0024e-01 
+XStrontianite:           7.9976e-01 
 XCa:                     9.0898e-01 
 XSr:                     9.1023e-02 
 Misc 1:                  4.8032e-03 
@@ -4954,8 +4956,8 @@ Simulation number:                4
 Reaction step number:           355 
 SrCO3 added:             3.5500e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              1.9958e-01 
-XStrontianite:           8.0042e-01 
+XAragonite:              1.9961e-01 
+XStrontianite:           8.0039e-01 
 XCa:                     9.0898e-01 
 XSr:                     9.1023e-02 
 Misc 1:                  4.8032e-03 
@@ -4967,8 +4969,8 @@ Simulation number:                4
 Reaction step number:           356 
 SrCO3 added:             3.5600e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              1.9895e-01 
-XStrontianite:           8.0105e-01 
+XAragonite:              1.9899e-01 
+XStrontianite:           8.0101e-01 
 XCa:                     9.0898e-01 
 XSr:                     9.1023e-02 
 Misc 1:                  4.8032e-03 
@@ -4980,8 +4982,8 @@ Simulation number:                4
 Reaction step number:           357 
 SrCO3 added:             3.5700e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              1.9834e-01 
-XStrontianite:           8.0166e-01 
+XAragonite:              1.9837e-01 
+XStrontianite:           8.0163e-01 
 XCa:                     9.0898e-01 
 XSr:                     9.1023e-02 
 Misc 1:                  4.8032e-03 
@@ -4993,8 +4995,8 @@ Simulation number:                4
 Reaction step number:           358 
 SrCO3 added:             3.5800e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              1.9772e-01 
-XStrontianite:           8.0228e-01 
+XAragonite:              1.9776e-01 
+XStrontianite:           8.0224e-01 
 XCa:                     9.0898e-01 
 XSr:                     9.1023e-02 
 Misc 1:                  4.8032e-03 
@@ -5006,8 +5008,8 @@ Simulation number:                4
 Reaction step number:           359 
 SrCO3 added:             3.5900e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              1.9711e-01 
-XStrontianite:           8.0289e-01 
+XAragonite:              1.9715e-01 
+XStrontianite:           8.0285e-01 
 XCa:                     9.0898e-01 
 XSr:                     9.1023e-02 
 Misc 1:                  4.8032e-03 
@@ -5019,8 +5021,8 @@ Simulation number:                4
 Reaction step number:           360 
 SrCO3 added:             3.6000e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              1.9651e-01 
-XStrontianite:           8.0349e-01 
+XAragonite:              1.9654e-01 
+XStrontianite:           8.0346e-01 
 XCa:                     9.0898e-01 
 XSr:                     9.1023e-02 
 Misc 1:                  4.8032e-03 
@@ -5032,8 +5034,8 @@ Simulation number:                4
 Reaction step number:           361 
 SrCO3 added:             3.6100e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              1.9590e-01 
-XStrontianite:           8.0410e-01 
+XAragonite:              1.9594e-01 
+XStrontianite:           8.0406e-01 
 XCa:                     9.0898e-01 
 XSr:                     9.1023e-02 
 Misc 1:                  4.8032e-03 
@@ -5045,8 +5047,8 @@ Simulation number:                4
 Reaction step number:           362 
 SrCO3 added:             3.6200e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              1.9530e-01 
-XStrontianite:           8.0470e-01 
+XAragonite:              1.9534e-01 
+XStrontianite:           8.0466e-01 
 XCa:                     9.0898e-01 
 XSr:                     9.1023e-02 
 Misc 1:                  4.8032e-03 
@@ -5058,8 +5060,8 @@ Simulation number:                4
 Reaction step number:           363 
 SrCO3 added:             3.6300e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              1.9471e-01 
-XStrontianite:           8.0529e-01 
+XAragonite:              1.9474e-01 
+XStrontianite:           8.0526e-01 
 XCa:                     9.0898e-01 
 XSr:                     9.1023e-02 
 Misc 1:                  4.8032e-03 
@@ -5071,8 +5073,8 @@ Simulation number:                4
 Reaction step number:           364 
 SrCO3 added:             3.6400e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              1.9412e-01 
-XStrontianite:           8.0588e-01 
+XAragonite:              1.9415e-01 
+XStrontianite:           8.0585e-01 
 XCa:                     9.0898e-01 
 XSr:                     9.1023e-02 
 Misc 1:                  4.8032e-03 
@@ -5084,8 +5086,8 @@ Simulation number:                4
 Reaction step number:           365 
 SrCO3 added:             3.6500e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              1.9353e-01 
-XStrontianite:           8.0647e-01 
+XAragonite:              1.9356e-01 
+XStrontianite:           8.0644e-01 
 XCa:                     9.0898e-01 
 XSr:                     9.1023e-02 
 Misc 1:                  4.8032e-03 
@@ -5097,8 +5099,8 @@ Simulation number:                4
 Reaction step number:           366 
 SrCO3 added:             3.6600e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              1.9294e-01 
-XStrontianite:           8.0706e-01 
+XAragonite:              1.9298e-01 
+XStrontianite:           8.0702e-01 
 XCa:                     9.0898e-01 
 XSr:                     9.1023e-02 
 Misc 1:                  4.8032e-03 
@@ -5110,8 +5112,8 @@ Simulation number:                4
 Reaction step number:           367 
 SrCO3 added:             3.6700e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              1.9236e-01 
-XStrontianite:           8.0764e-01 
+XAragonite:              1.9240e-01 
+XStrontianite:           8.0760e-01 
 XCa:                     9.0898e-01 
 XSr:                     9.1023e-02 
 Misc 1:                  4.8032e-03 
@@ -5123,8 +5125,8 @@ Simulation number:                4
 Reaction step number:           368 
 SrCO3 added:             3.6800e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              1.9178e-01 
-XStrontianite:           8.0822e-01 
+XAragonite:              1.9182e-01 
+XStrontianite:           8.0818e-01 
 XCa:                     9.0898e-01 
 XSr:                     9.1023e-02 
 Misc 1:                  4.8032e-03 
@@ -5136,8 +5138,8 @@ Simulation number:                4
 Reaction step number:           369 
 SrCO3 added:             3.6900e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              1.9121e-01 
-XStrontianite:           8.0879e-01 
+XAragonite:              1.9125e-01 
+XStrontianite:           8.0875e-01 
 XCa:                     9.0898e-01 
 XSr:                     9.1023e-02 
 Misc 1:                  4.8032e-03 
@@ -5149,8 +5151,8 @@ Simulation number:                4
 Reaction step number:           370 
 SrCO3 added:             3.7000e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              1.9064e-01 
-XStrontianite:           8.0936e-01 
+XAragonite:              1.9068e-01 
+XStrontianite:           8.0932e-01 
 XCa:                     9.0898e-01 
 XSr:                     9.1023e-02 
 Misc 1:                  4.8032e-03 
@@ -5162,8 +5164,8 @@ Simulation number:                4
 Reaction step number:           371 
 SrCO3 added:             3.7100e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              1.9007e-01 
-XStrontianite:           8.0993e-01 
+XAragonite:              1.9011e-01 
+XStrontianite:           8.0989e-01 
 XCa:                     9.0898e-01 
 XSr:                     9.1023e-02 
 Misc 1:                  4.8032e-03 
@@ -5175,8 +5177,8 @@ Simulation number:                4
 Reaction step number:           372 
 SrCO3 added:             3.7200e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              1.8951e-01 
-XStrontianite:           8.1049e-01 
+XAragonite:              1.8954e-01 
+XStrontianite:           8.1046e-01 
 XCa:                     9.0898e-01 
 XSr:                     9.1023e-02 
 Misc 1:                  4.8032e-03 
@@ -5188,8 +5190,8 @@ Simulation number:                4
 Reaction step number:           373 
 SrCO3 added:             3.7300e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              1.8895e-01 
-XStrontianite:           8.1105e-01 
+XAragonite:              1.8898e-01 
+XStrontianite:           8.1102e-01 
 XCa:                     9.0898e-01 
 XSr:                     9.1023e-02 
 Misc 1:                  4.8032e-03 
@@ -5201,8 +5203,8 @@ Simulation number:                4
 Reaction step number:           374 
 SrCO3 added:             3.7400e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              1.8839e-01 
-XStrontianite:           8.1161e-01 
+XAragonite:              1.8843e-01 
+XStrontianite:           8.1157e-01 
 XCa:                     9.0898e-01 
 XSr:                     9.1023e-02 
 Misc 1:                  4.8032e-03 
@@ -5214,8 +5216,8 @@ Simulation number:                4
 Reaction step number:           375 
 SrCO3 added:             3.7500e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              1.8784e-01 
-XStrontianite:           8.1216e-01 
+XAragonite:              1.8787e-01 
+XStrontianite:           8.1213e-01 
 XCa:                     9.0898e-01 
 XSr:                     9.1023e-02 
 Misc 1:                  4.8032e-03 
@@ -5227,8 +5229,8 @@ Simulation number:                4
 Reaction step number:           376 
 SrCO3 added:             3.7600e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              1.8729e-01 
-XStrontianite:           8.1271e-01 
+XAragonite:              1.8732e-01 
+XStrontianite:           8.1268e-01 
 XCa:                     9.0898e-01 
 XSr:                     9.1023e-02 
 Misc 1:                  4.8032e-03 
@@ -5240,8 +5242,8 @@ Simulation number:                4
 Reaction step number:           377 
 SrCO3 added:             3.7700e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              1.8674e-01 
-XStrontianite:           8.1326e-01 
+XAragonite:              1.8677e-01 
+XStrontianite:           8.1323e-01 
 XCa:                     9.0898e-01 
 XSr:                     9.1023e-02 
 Misc 1:                  4.8032e-03 
@@ -5253,8 +5255,8 @@ Simulation number:                4
 Reaction step number:           378 
 SrCO3 added:             3.7800e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              1.8619e-01 
-XStrontianite:           8.1381e-01 
+XAragonite:              1.8623e-01 
+XStrontianite:           8.1377e-01 
 XCa:                     9.0898e-01 
 XSr:                     9.1023e-02 
 Misc 1:                  4.8032e-03 
@@ -5266,8 +5268,8 @@ Simulation number:                4
 Reaction step number:           379 
 SrCO3 added:             3.7900e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              1.8565e-01 
-XStrontianite:           8.1435e-01 
+XAragonite:              1.8569e-01 
+XStrontianite:           8.1431e-01 
 XCa:                     9.0898e-01 
 XSr:                     9.1023e-02 
 Misc 1:                  4.8032e-03 
@@ -5279,8 +5281,8 @@ Simulation number:                4
 Reaction step number:           380 
 SrCO3 added:             3.8000e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              1.8511e-01 
-XStrontianite:           8.1489e-01 
+XAragonite:              1.8515e-01 
+XStrontianite:           8.1485e-01 
 XCa:                     9.0898e-01 
 XSr:                     9.1023e-02 
 Misc 1:                  4.8032e-03 
@@ -5292,8 +5294,8 @@ Simulation number:                4
 Reaction step number:           381 
 SrCO3 added:             3.8100e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              1.8458e-01 
-XStrontianite:           8.1542e-01 
+XAragonite:              1.8461e-01 
+XStrontianite:           8.1539e-01 
 XCa:                     9.0898e-01 
 XSr:                     9.1023e-02 
 Misc 1:                  4.8032e-03 
@@ -5305,8 +5307,8 @@ Simulation number:                4
 Reaction step number:           382 
 SrCO3 added:             3.8200e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              1.8405e-01 
-XStrontianite:           8.1595e-01 
+XAragonite:              1.8408e-01 
+XStrontianite:           8.1592e-01 
 XCa:                     9.0898e-01 
 XSr:                     9.1023e-02 
 Misc 1:                  4.8032e-03 
@@ -5318,8 +5320,8 @@ Simulation number:                4
 Reaction step number:           383 
 SrCO3 added:             3.8300e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              1.8352e-01 
-XStrontianite:           8.1648e-01 
+XAragonite:              1.8355e-01 
+XStrontianite:           8.1645e-01 
 XCa:                     9.0898e-01 
 XSr:                     9.1023e-02 
 Misc 1:                  4.8032e-03 
@@ -5331,8 +5333,8 @@ Simulation number:                4
 Reaction step number:           384 
 SrCO3 added:             3.8400e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              1.8299e-01 
-XStrontianite:           8.1701e-01 
+XAragonite:              1.8303e-01 
+XStrontianite:           8.1697e-01 
 XCa:                     9.0898e-01 
 XSr:                     9.1023e-02 
 Misc 1:                  4.8032e-03 
@@ -5344,8 +5346,8 @@ Simulation number:                4
 Reaction step number:           385 
 SrCO3 added:             3.8500e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              1.8247e-01 
-XStrontianite:           8.1753e-01 
+XAragonite:              1.8250e-01 
+XStrontianite:           8.1750e-01 
 XCa:                     9.0898e-01 
 XSr:                     9.1023e-02 
 Misc 1:                  4.8032e-03 
@@ -5357,8 +5359,8 @@ Simulation number:                4
 Reaction step number:           386 
 SrCO3 added:             3.8600e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              1.8195e-01 
-XStrontianite:           8.1805e-01 
+XAragonite:              1.8198e-01 
+XStrontianite:           8.1802e-01 
 XCa:                     9.0898e-01 
 XSr:                     9.1023e-02 
 Misc 1:                  4.8032e-03 
@@ -5370,8 +5372,8 @@ Simulation number:                4
 Reaction step number:           387 
 SrCO3 added:             3.8700e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              1.8143e-01 
-XStrontianite:           8.1857e-01 
+XAragonite:              1.8147e-01 
+XStrontianite:           8.1853e-01 
 XCa:                     9.0898e-01 
 XSr:                     9.1023e-02 
 Misc 1:                  4.8032e-03 
@@ -5383,8 +5385,8 @@ Simulation number:                4
 Reaction step number:           388 
 SrCO3 added:             3.8800e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              1.8092e-01 
-XStrontianite:           8.1908e-01 
+XAragonite:              1.8095e-01 
+XStrontianite:           8.1905e-01 
 XCa:                     9.0898e-01 
 XSr:                     9.1023e-02 
 Misc 1:                  4.8032e-03 
@@ -5396,8 +5398,8 @@ Simulation number:                4
 Reaction step number:           389 
 SrCO3 added:             3.8900e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              1.8041e-01 
-XStrontianite:           8.1959e-01 
+XAragonite:              1.8044e-01 
+XStrontianite:           8.1956e-01 
 XCa:                     9.0898e-01 
 XSr:                     9.1023e-02 
 Misc 1:                  4.8032e-03 
@@ -5409,8 +5411,8 @@ Simulation number:                4
 Reaction step number:           390 
 SrCO3 added:             3.9000e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              1.7990e-01 
-XStrontianite:           8.2010e-01 
+XAragonite:              1.7993e-01 
+XStrontianite:           8.2007e-01 
 XCa:                     9.0898e-01 
 XSr:                     9.1023e-02 
 Misc 1:                  4.8032e-03 
@@ -5422,8 +5424,8 @@ Simulation number:                4
 Reaction step number:           391 
 SrCO3 added:             3.9100e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              1.7939e-01 
-XStrontianite:           8.2061e-01 
+XAragonite:              1.7943e-01 
+XStrontianite:           8.2057e-01 
 XCa:                     9.0898e-01 
 XSr:                     9.1023e-02 
 Misc 1:                  4.8032e-03 
@@ -5435,8 +5437,8 @@ Simulation number:                4
 Reaction step number:           392 
 SrCO3 added:             3.9200e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              1.7889e-01 
-XStrontianite:           8.2111e-01 
+XAragonite:              1.7892e-01 
+XStrontianite:           8.2108e-01 
 XCa:                     9.0898e-01 
 XSr:                     9.1023e-02 
 Misc 1:                  4.8032e-03 
@@ -5448,8 +5450,8 @@ Simulation number:                4
 Reaction step number:           393 
 SrCO3 added:             3.9300e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              1.7839e-01 
-XStrontianite:           8.2161e-01 
+XAragonite:              1.7842e-01 
+XStrontianite:           8.2158e-01 
 XCa:                     9.0898e-01 
 XSr:                     9.1023e-02 
 Misc 1:                  4.8032e-03 
@@ -5461,8 +5463,8 @@ Simulation number:                4
 Reaction step number:           394 
 SrCO3 added:             3.9400e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              1.7789e-01 
-XStrontianite:           8.2211e-01 
+XAragonite:              1.7793e-01 
+XStrontianite:           8.2207e-01 
 XCa:                     9.0898e-01 
 XSr:                     9.1023e-02 
 Misc 1:                  4.8032e-03 
@@ -5474,8 +5476,8 @@ Simulation number:                4
 Reaction step number:           395 
 SrCO3 added:             3.9500e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              1.7740e-01 
-XStrontianite:           8.2260e-01 
+XAragonite:              1.7743e-01 
+XStrontianite:           8.2257e-01 
 XCa:                     9.0898e-01 
 XSr:                     9.1023e-02 
 Misc 1:                  4.8032e-03 
@@ -5487,8 +5489,8 @@ Simulation number:                4
 Reaction step number:           396 
 SrCO3 added:             3.9600e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              1.7691e-01 
-XStrontianite:           8.2309e-01 
+XAragonite:              1.7694e-01 
+XStrontianite:           8.2306e-01 
 XCa:                     9.0898e-01 
 XSr:                     9.1023e-02 
 Misc 1:                  4.8032e-03 
@@ -5500,8 +5502,8 @@ Simulation number:                4
 Reaction step number:           397 
 SrCO3 added:             3.9700e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              1.7642e-01 
-XStrontianite:           8.2358e-01 
+XAragonite:              1.7645e-01 
+XStrontianite:           8.2355e-01 
 XCa:                     9.0898e-01 
 XSr:                     9.1023e-02 
 Misc 1:                  4.8032e-03 
@@ -5513,8 +5515,8 @@ Simulation number:                4
 Reaction step number:           398 
 SrCO3 added:             3.9800e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              1.7593e-01 
-XStrontianite:           8.2407e-01 
+XAragonite:              1.7597e-01 
+XStrontianite:           8.2403e-01 
 XCa:                     9.0898e-01 
 XSr:                     9.1023e-02 
 Misc 1:                  4.8032e-03 
@@ -5526,8 +5528,8 @@ Simulation number:                4
 Reaction step number:           399 
 SrCO3 added:             3.9900e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              1.7545e-01 
-XStrontianite:           8.2455e-01 
+XAragonite:              1.7548e-01 
+XStrontianite:           8.2452e-01 
 XCa:                     9.0898e-01 
 XSr:                     9.1023e-02 
 Misc 1:                  4.8032e-03 
@@ -5539,8 +5541,8 @@ Simulation number:                4
 Reaction step number:           400 
 SrCO3 added:             4.0000e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              1.7497e-01 
-XStrontianite:           8.2503e-01 
+XAragonite:              1.7500e-01 
+XStrontianite:           8.2500e-01 
 XCa:                     9.0898e-01 
 XSr:                     9.1023e-02 
 Misc 1:                  4.8032e-03 
@@ -5552,8 +5554,8 @@ Simulation number:                4
 Reaction step number:           401 
 SrCO3 added:             4.0100e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              1.7449e-01 
-XStrontianite:           8.2551e-01 
+XAragonite:              1.7452e-01 
+XStrontianite:           8.2548e-01 
 XCa:                     9.0898e-01 
 XSr:                     9.1023e-02 
 Misc 1:                  4.8032e-03 
@@ -5565,8 +5567,8 @@ Simulation number:                4
 Reaction step number:           402 
 SrCO3 added:             4.0200e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              1.7402e-01 
-XStrontianite:           8.2598e-01 
+XAragonite:              1.7405e-01 
+XStrontianite:           8.2595e-01 
 XCa:                     9.0898e-01 
 XSr:                     9.1023e-02 
 Misc 1:                  4.8032e-03 
@@ -5578,8 +5580,8 @@ Simulation number:                4
 Reaction step number:           403 
 SrCO3 added:             4.0300e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              1.7354e-01 
-XStrontianite:           8.2646e-01 
+XAragonite:              1.7358e-01 
+XStrontianite:           8.2642e-01 
 XCa:                     9.0898e-01 
 XSr:                     9.1023e-02 
 Misc 1:                  4.8032e-03 
@@ -5591,8 +5593,8 @@ Simulation number:                4
 Reaction step number:           404 
 SrCO3 added:             4.0400e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              1.7307e-01 
-XStrontianite:           8.2693e-01 
+XAragonite:              1.7311e-01 
+XStrontianite:           8.2689e-01 
 XCa:                     9.0898e-01 
 XSr:                     9.1023e-02 
 Misc 1:                  4.8032e-03 
@@ -5604,8 +5606,8 @@ Simulation number:                4
 Reaction step number:           405 
 SrCO3 added:             4.0500e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              1.7260e-01 
-XStrontianite:           8.2740e-01 
+XAragonite:              1.7264e-01 
+XStrontianite:           8.2736e-01 
 XCa:                     9.0898e-01 
 XSr:                     9.1023e-02 
 Misc 1:                  4.8032e-03 
@@ -5617,8 +5619,8 @@ Simulation number:                4
 Reaction step number:           406 
 SrCO3 added:             4.0600e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              1.7214e-01 
-XStrontianite:           8.2786e-01 
+XAragonite:              1.7217e-01 
+XStrontianite:           8.2783e-01 
 XCa:                     9.0898e-01 
 XSr:                     9.1023e-02 
 Misc 1:                  4.8032e-03 
@@ -5630,8 +5632,8 @@ Simulation number:                4
 Reaction step number:           407 
 SrCO3 added:             4.0700e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              1.7168e-01 
-XStrontianite:           8.2832e-01 
+XAragonite:              1.7171e-01 
+XStrontianite:           8.2829e-01 
 XCa:                     9.0898e-01 
 XSr:                     9.1023e-02 
 Misc 1:                  4.8032e-03 
@@ -5643,8 +5645,8 @@ Simulation number:                4
 Reaction step number:           408 
 SrCO3 added:             4.0800e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              1.7122e-01 
-XStrontianite:           8.2878e-01 
+XAragonite:              1.7125e-01 
+XStrontianite:           8.2875e-01 
 XCa:                     9.0898e-01 
 XSr:                     9.1023e-02 
 Misc 1:                  4.8032e-03 
@@ -5656,8 +5658,8 @@ Simulation number:                4
 Reaction step number:           409 
 SrCO3 added:             4.0900e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              1.7076e-01 
-XStrontianite:           8.2924e-01 
+XAragonite:              1.7079e-01 
+XStrontianite:           8.2921e-01 
 XCa:                     9.0898e-01 
 XSr:                     9.1023e-02 
 Misc 1:                  4.8032e-03 
@@ -5669,8 +5671,8 @@ Simulation number:                4
 Reaction step number:           410 
 SrCO3 added:             4.1000e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              1.7030e-01 
-XStrontianite:           8.2970e-01 
+XAragonite:              1.7034e-01 
+XStrontianite:           8.2966e-01 
 XCa:                     9.0898e-01 
 XSr:                     9.1023e-02 
 Misc 1:                  4.8032e-03 
@@ -5682,8 +5684,8 @@ Simulation number:                4
 Reaction step number:           411 
 SrCO3 added:             4.1100e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              1.6985e-01 
-XStrontianite:           8.3015e-01 
+XAragonite:              1.6988e-01 
+XStrontianite:           8.3012e-01 
 XCa:                     9.0898e-01 
 XSr:                     9.1023e-02 
 Misc 1:                  4.8032e-03 
@@ -5695,8 +5697,8 @@ Simulation number:                4
 Reaction step number:           412 
 SrCO3 added:             4.1200e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              1.6940e-01 
-XStrontianite:           8.3060e-01 
+XAragonite:              1.6943e-01 
+XStrontianite:           8.3057e-01 
 XCa:                     9.0898e-01 
 XSr:                     9.1023e-02 
 Misc 1:                  4.8032e-03 
@@ -5708,8 +5710,8 @@ Simulation number:                4
 Reaction step number:           413 
 SrCO3 added:             4.1300e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              1.6895e-01 
-XStrontianite:           8.3105e-01 
+XAragonite:              1.6898e-01 
+XStrontianite:           8.3102e-01 
 XCa:                     9.0898e-01 
 XSr:                     9.1023e-02 
 Misc 1:                  4.8032e-03 
@@ -5721,8 +5723,8 @@ Simulation number:                4
 Reaction step number:           414 
 SrCO3 added:             4.1400e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              1.6851e-01 
-XStrontianite:           8.3149e-01 
+XAragonite:              1.6854e-01 
+XStrontianite:           8.3146e-01 
 XCa:                     9.0898e-01 
 XSr:                     9.1023e-02 
 Misc 1:                  4.8032e-03 
@@ -5734,8 +5736,8 @@ Simulation number:                4
 Reaction step number:           415 
 SrCO3 added:             4.1500e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              1.6806e-01 
-XStrontianite:           8.3194e-01 
+XAragonite:              1.6809e-01 
+XStrontianite:           8.3191e-01 
 XCa:                     9.0898e-01 
 XSr:                     9.1023e-02 
 Misc 1:                  4.8032e-03 
@@ -5747,8 +5749,8 @@ Simulation number:                4
 Reaction step number:           416 
 SrCO3 added:             4.1600e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              1.6762e-01 
-XStrontianite:           8.3238e-01 
+XAragonite:              1.6765e-01 
+XStrontianite:           8.3235e-01 
 XCa:                     9.0898e-01 
 XSr:                     9.1023e-02 
 Misc 1:                  4.8032e-03 
@@ -5760,8 +5762,8 @@ Simulation number:                4
 Reaction step number:           417 
 SrCO3 added:             4.1700e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              1.6718e-01 
-XStrontianite:           8.3282e-01 
+XAragonite:              1.6721e-01 
+XStrontianite:           8.3279e-01 
 XCa:                     9.0898e-01 
 XSr:                     9.1023e-02 
 Misc 1:                  4.8032e-03 
@@ -5773,8 +5775,8 @@ Simulation number:                4
 Reaction step number:           418 
 SrCO3 added:             4.1800e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              1.6675e-01 
-XStrontianite:           8.3325e-01 
+XAragonite:              1.6678e-01 
+XStrontianite:           8.3322e-01 
 XCa:                     9.0898e-01 
 XSr:                     9.1023e-02 
 Misc 1:                  4.8032e-03 
@@ -5786,8 +5788,8 @@ Simulation number:                4
 Reaction step number:           419 
 SrCO3 added:             4.1900e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              1.6631e-01 
-XStrontianite:           8.3369e-01 
+XAragonite:              1.6634e-01 
+XStrontianite:           8.3366e-01 
 XCa:                     9.0898e-01 
 XSr:                     9.1023e-02 
 Misc 1:                  4.8032e-03 
@@ -5799,8 +5801,8 @@ Simulation number:                4
 Reaction step number:           420 
 SrCO3 added:             4.2000e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              1.6588e-01 
-XStrontianite:           8.3412e-01 
+XAragonite:              1.6591e-01 
+XStrontianite:           8.3409e-01 
 XCa:                     9.0898e-01 
 XSr:                     9.1023e-02 
 Misc 1:                  4.8032e-03 
@@ -5812,8 +5814,8 @@ Simulation number:                4
 Reaction step number:           421 
 SrCO3 added:             4.2100e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              1.6545e-01 
-XStrontianite:           8.3455e-01 
+XAragonite:              1.6548e-01 
+XStrontianite:           8.3452e-01 
 XCa:                     9.0898e-01 
 XSr:                     9.1023e-02 
 Misc 1:                  4.8032e-03 
@@ -5825,8 +5827,8 @@ Simulation number:                4
 Reaction step number:           422 
 SrCO3 added:             4.2200e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              1.6502e-01 
-XStrontianite:           8.3498e-01 
+XAragonite:              1.6505e-01 
+XStrontianite:           8.3495e-01 
 XCa:                     9.0898e-01 
 XSr:                     9.1023e-02 
 Misc 1:                  4.8032e-03 
@@ -5838,8 +5840,8 @@ Simulation number:                4
 Reaction step number:           423 
 SrCO3 added:             4.2300e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              1.6460e-01 
-XStrontianite:           8.3540e-01 
+XAragonite:              1.6463e-01 
+XStrontianite:           8.3537e-01 
 XCa:                     9.0898e-01 
 XSr:                     9.1023e-02 
 Misc 1:                  4.8032e-03 
@@ -5851,8 +5853,8 @@ Simulation number:                4
 Reaction step number:           424 
 SrCO3 added:             4.2400e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              1.6417e-01 
-XStrontianite:           8.3583e-01 
+XAragonite:              1.6421e-01 
+XStrontianite:           8.3579e-01 
 XCa:                     9.0898e-01 
 XSr:                     9.1023e-02 
 Misc 1:                  4.8032e-03 
@@ -5864,8 +5866,8 @@ Simulation number:                4
 Reaction step number:           425 
 SrCO3 added:             4.2500e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              1.6375e-01 
-XStrontianite:           8.3625e-01 
+XAragonite:              1.6378e-01 
+XStrontianite:           8.3622e-01 
 XCa:                     9.0898e-01 
 XSr:                     9.1023e-02 
 Misc 1:                  4.8032e-03 
@@ -5877,8 +5879,8 @@ Simulation number:                4
 Reaction step number:           426 
 SrCO3 added:             4.2600e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              1.6333e-01 
-XStrontianite:           8.3667e-01 
+XAragonite:              1.6337e-01 
+XStrontianite:           8.3663e-01 
 XCa:                     9.0898e-01 
 XSr:                     9.1023e-02 
 Misc 1:                  4.8032e-03 
@@ -5890,8 +5892,8 @@ Simulation number:                4
 Reaction step number:           427 
 SrCO3 added:             4.2700e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              1.6292e-01 
-XStrontianite:           8.3708e-01 
+XAragonite:              1.6295e-01 
+XStrontianite:           8.3705e-01 
 XCa:                     9.0898e-01 
 XSr:                     9.1023e-02 
 Misc 1:                  4.8032e-03 
@@ -5903,8 +5905,8 @@ Simulation number:                4
 Reaction step number:           428 
 SrCO3 added:             4.2800e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              1.6250e-01 
-XStrontianite:           8.3750e-01 
+XAragonite:              1.6253e-01 
+XStrontianite:           8.3747e-01 
 XCa:                     9.0898e-01 
 XSr:                     9.1023e-02 
 Misc 1:                  4.8032e-03 
@@ -5916,8 +5918,8 @@ Simulation number:                4
 Reaction step number:           429 
 SrCO3 added:             4.2900e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              1.6209e-01 
-XStrontianite:           8.3791e-01 
+XAragonite:              1.6212e-01 
+XStrontianite:           8.3788e-01 
 XCa:                     9.0898e-01 
 XSr:                     9.1023e-02 
 Misc 1:                  4.8032e-03 
@@ -5929,8 +5931,8 @@ Simulation number:                4
 Reaction step number:           430 
 SrCO3 added:             4.3000e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              1.6168e-01 
-XStrontianite:           8.3832e-01 
+XAragonite:              1.6171e-01 
+XStrontianite:           8.3829e-01 
 XCa:                     9.0898e-01 
 XSr:                     9.1023e-02 
 Misc 1:                  4.8032e-03 
@@ -5942,8 +5944,8 @@ Simulation number:                4
 Reaction step number:           431 
 SrCO3 added:             4.3100e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              1.6127e-01 
-XStrontianite:           8.3873e-01 
+XAragonite:              1.6130e-01 
+XStrontianite:           8.3870e-01 
 XCa:                     9.0898e-01 
 XSr:                     9.1023e-02 
 Misc 1:                  4.8032e-03 
@@ -5955,8 +5957,8 @@ Simulation number:                4
 Reaction step number:           432 
 SrCO3 added:             4.3200e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              1.6087e-01 
-XStrontianite:           8.3913e-01 
+XAragonite:              1.6090e-01 
+XStrontianite:           8.3910e-01 
 XCa:                     9.0898e-01 
 XSr:                     9.1023e-02 
 Misc 1:                  4.8032e-03 
@@ -5968,8 +5970,8 @@ Simulation number:                4
 Reaction step number:           433 
 SrCO3 added:             4.3300e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              1.6046e-01 
-XStrontianite:           8.3954e-01 
+XAragonite:              1.6049e-01 
+XStrontianite:           8.3951e-01 
 XCa:                     9.0898e-01 
 XSr:                     9.1023e-02 
 Misc 1:                  4.8032e-03 
@@ -5981,8 +5983,8 @@ Simulation number:                4
 Reaction step number:           434 
 SrCO3 added:             4.3400e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              1.6006e-01 
-XStrontianite:           8.3994e-01 
+XAragonite:              1.6009e-01 
+XStrontianite:           8.3991e-01 
 XCa:                     9.0898e-01 
 XSr:                     9.1023e-02 
 Misc 1:                  4.8032e-03 
@@ -5994,8 +5996,8 @@ Simulation number:                4
 Reaction step number:           435 
 SrCO3 added:             4.3500e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              1.5966e-01 
-XStrontianite:           8.4034e-01 
+XAragonite:              1.5969e-01 
+XStrontianite:           8.4031e-01 
 XCa:                     9.0898e-01 
 XSr:                     9.1023e-02 
 Misc 1:                  4.8032e-03 
@@ -6007,8 +6009,8 @@ Simulation number:                4
 Reaction step number:           436 
 SrCO3 added:             4.3600e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              1.5926e-01 
-XStrontianite:           8.4074e-01 
+XAragonite:              1.5929e-01 
+XStrontianite:           8.4071e-01 
 XCa:                     9.0898e-01 
 XSr:                     9.1023e-02 
 Misc 1:                  4.8032e-03 
@@ -6020,8 +6022,8 @@ Simulation number:                4
 Reaction step number:           437 
 SrCO3 added:             4.3700e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              1.5886e-01 
-XStrontianite:           8.4114e-01 
+XAragonite:              1.5890e-01 
+XStrontianite:           8.4110e-01 
 XCa:                     9.0898e-01 
 XSr:                     9.1023e-02 
 Misc 1:                  4.8032e-03 
@@ -6033,8 +6035,8 @@ Simulation number:                4
 Reaction step number:           438 
 SrCO3 added:             4.3800e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              1.5847e-01 
-XStrontianite:           8.4153e-01 
+XAragonite:              1.5850e-01 
+XStrontianite:           8.4150e-01 
 XCa:                     9.0898e-01 
 XSr:                     9.1023e-02 
 Misc 1:                  4.8032e-03 
@@ -6046,8 +6048,8 @@ Simulation number:                4
 Reaction step number:           439 
 SrCO3 added:             4.3900e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              1.5808e-01 
-XStrontianite:           8.4192e-01 
+XAragonite:              1.5811e-01 
+XStrontianite:           8.4189e-01 
 XCa:                     9.0898e-01 
 XSr:                     9.1023e-02 
 Misc 1:                  4.8032e-03 
@@ -6059,8 +6061,8 @@ Simulation number:                4
 Reaction step number:           440 
 SrCO3 added:             4.4000e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              1.5769e-01 
-XStrontianite:           8.4231e-01 
+XAragonite:              1.5772e-01 
+XStrontianite:           8.4228e-01 
 XCa:                     9.0898e-01 
 XSr:                     9.1023e-02 
 Misc 1:                  4.8032e-03 
@@ -6072,8 +6074,8 @@ Simulation number:                4
 Reaction step number:           441 
 SrCO3 added:             4.4100e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              1.5730e-01 
-XStrontianite:           8.4270e-01 
+XAragonite:              1.5733e-01 
+XStrontianite:           8.4267e-01 
 XCa:                     9.0898e-01 
 XSr:                     9.1023e-02 
 Misc 1:                  4.8032e-03 
@@ -6085,8 +6087,8 @@ Simulation number:                4
 Reaction step number:           442 
 SrCO3 added:             4.4200e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              1.5691e-01 
-XStrontianite:           8.4309e-01 
+XAragonite:              1.5694e-01 
+XStrontianite:           8.4306e-01 
 XCa:                     9.0898e-01 
 XSr:                     9.1023e-02 
 Misc 1:                  4.8032e-03 
@@ -6098,8 +6100,8 @@ Simulation number:                4
 Reaction step number:           443 
 SrCO3 added:             4.4300e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              1.5653e-01 
-XStrontianite:           8.4347e-01 
+XAragonite:              1.5656e-01 
+XStrontianite:           8.4344e-01 
 XCa:                     9.0898e-01 
 XSr:                     9.1023e-02 
 Misc 1:                  4.8032e-03 
@@ -6111,8 +6113,8 @@ Simulation number:                4
 Reaction step number:           444 
 SrCO3 added:             4.4400e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              1.5615e-01 
-XStrontianite:           8.4385e-01 
+XAragonite:              1.5618e-01 
+XStrontianite:           8.4382e-01 
 XCa:                     9.0898e-01 
 XSr:                     9.1023e-02 
 Misc 1:                  4.8032e-03 
@@ -6124,8 +6126,8 @@ Simulation number:                4
 Reaction step number:           445 
 SrCO3 added:             4.4500e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              1.5576e-01 
-XStrontianite:           8.4424e-01 
+XAragonite:              1.5579e-01 
+XStrontianite:           8.4421e-01 
 XCa:                     9.0898e-01 
 XSr:                     9.1023e-02 
 Misc 1:                  4.8032e-03 
@@ -6137,8 +6139,8 @@ Simulation number:                4
 Reaction step number:           446 
 SrCO3 added:             4.4600e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              1.5539e-01 
-XStrontianite:           8.4461e-01 
+XAragonite:              1.5542e-01 
+XStrontianite:           8.4458e-01 
 XCa:                     9.0898e-01 
 XSr:                     9.1023e-02 
 Misc 1:                  4.8032e-03 
@@ -6150,8 +6152,8 @@ Simulation number:                4
 Reaction step number:           447 
 SrCO3 added:             4.4700e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              1.5501e-01 
-XStrontianite:           8.4499e-01 
+XAragonite:              1.5504e-01 
+XStrontianite:           8.4496e-01 
 XCa:                     9.0898e-01 
 XSr:                     9.1023e-02 
 Misc 1:                  4.8032e-03 
@@ -6163,8 +6165,8 @@ Simulation number:                4
 Reaction step number:           448 
 SrCO3 added:             4.4800e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              1.5463e-01 
-XStrontianite:           8.4537e-01 
+XAragonite:              1.5466e-01 
+XStrontianite:           8.4534e-01 
 XCa:                     9.0898e-01 
 XSr:                     9.1023e-02 
 Misc 1:                  4.8032e-03 
@@ -6176,8 +6178,8 @@ Simulation number:                4
 Reaction step number:           449 
 SrCO3 added:             4.4900e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              1.5426e-01 
-XStrontianite:           8.4574e-01 
+XAragonite:              1.5429e-01 
+XStrontianite:           8.4571e-01 
 XCa:                     9.0898e-01 
 XSr:                     9.1023e-02 
 Misc 1:                  4.8032e-03 
@@ -6189,8 +6191,8 @@ Simulation number:                4
 Reaction step number:           450 
 SrCO3 added:             4.5000e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              1.5389e-01 
-XStrontianite:           8.4611e-01 
+XAragonite:              1.5392e-01 
+XStrontianite:           8.4608e-01 
 XCa:                     9.0898e-01 
 XSr:                     9.1023e-02 
 Misc 1:                  4.8032e-03 
@@ -6202,8 +6204,8 @@ Simulation number:                4
 Reaction step number:           451 
 SrCO3 added:             4.5100e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              1.5352e-01 
-XStrontianite:           8.4648e-01 
+XAragonite:              1.5355e-01 
+XStrontianite:           8.4645e-01 
 XCa:                     9.0898e-01 
 XSr:                     9.1023e-02 
 Misc 1:                  4.8032e-03 
@@ -6215,8 +6217,8 @@ Simulation number:                4
 Reaction step number:           452 
 SrCO3 added:             4.5200e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              1.5315e-01 
-XStrontianite:           8.4685e-01 
+XAragonite:              1.5318e-01 
+XStrontianite:           8.4682e-01 
 XCa:                     9.0898e-01 
 XSr:                     9.1023e-02 
 Misc 1:                  4.8032e-03 
@@ -6228,8 +6230,8 @@ Simulation number:                4
 Reaction step number:           453 
 SrCO3 added:             4.5300e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              1.5278e-01 
-XStrontianite:           8.4722e-01 
+XAragonite:              1.5281e-01 
+XStrontianite:           8.4719e-01 
 XCa:                     9.0898e-01 
 XSr:                     9.1023e-02 
 Misc 1:                  4.8032e-03 
@@ -6241,8 +6243,8 @@ Simulation number:                4
 Reaction step number:           454 
 SrCO3 added:             4.5400e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              1.5242e-01 
-XStrontianite:           8.4758e-01 
+XAragonite:              1.5245e-01 
+XStrontianite:           8.4755e-01 
 XCa:                     9.0898e-01 
 XSr:                     9.1023e-02 
 Misc 1:                  4.8032e-03 
@@ -6254,8 +6256,8 @@ Simulation number:                4
 Reaction step number:           455 
 SrCO3 added:             4.5500e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              1.5206e-01 
-XStrontianite:           8.4794e-01 
+XAragonite:              1.5209e-01 
+XStrontianite:           8.4791e-01 
 XCa:                     9.0898e-01 
 XSr:                     9.1023e-02 
 Misc 1:                  4.8032e-03 
@@ -6267,8 +6269,8 @@ Simulation number:                4
 Reaction step number:           456 
 SrCO3 added:             4.5600e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              1.5169e-01 
-XStrontianite:           8.4831e-01 
+XAragonite:              1.5172e-01 
+XStrontianite:           8.4828e-01 
 XCa:                     9.0898e-01 
 XSr:                     9.1023e-02 
 Misc 1:                  4.8032e-03 
@@ -6280,8 +6282,8 @@ Simulation number:                4
 Reaction step number:           457 
 SrCO3 added:             4.5700e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              1.5133e-01 
-XStrontianite:           8.4867e-01 
+XAragonite:              1.5136e-01 
+XStrontianite:           8.4864e-01 
 XCa:                     9.0898e-01 
 XSr:                     9.1023e-02 
 Misc 1:                  4.8032e-03 
@@ -6293,8 +6295,8 @@ Simulation number:                4
 Reaction step number:           458 
 SrCO3 added:             4.5800e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              1.5098e-01 
-XStrontianite:           8.4902e-01 
+XAragonite:              1.5101e-01 
+XStrontianite:           8.4899e-01 
 XCa:                     9.0898e-01 
 XSr:                     9.1023e-02 
 Misc 1:                  4.8032e-03 
@@ -6306,8 +6308,8 @@ Simulation number:                4
 Reaction step number:           459 
 SrCO3 added:             4.5900e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              1.5062e-01 
-XStrontianite:           8.4938e-01 
+XAragonite:              1.5065e-01 
+XStrontianite:           8.4935e-01 
 XCa:                     9.0898e-01 
 XSr:                     9.1023e-02 
 Misc 1:                  4.8032e-03 
@@ -6319,8 +6321,8 @@ Simulation number:                4
 Reaction step number:           460 
 SrCO3 added:             4.6000e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              1.5027e-01 
-XStrontianite:           8.4973e-01 
+XAragonite:              1.5030e-01 
+XStrontianite:           8.4970e-01 
 XCa:                     9.0898e-01 
 XSr:                     9.1023e-02 
 Misc 1:                  4.8032e-03 
@@ -6332,8 +6334,8 @@ Simulation number:                4
 Reaction step number:           461 
 SrCO3 added:             4.6100e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              1.4991e-01 
-XStrontianite:           8.5009e-01 
+XAragonite:              1.4994e-01 
+XStrontianite:           8.5006e-01 
 XCa:                     9.0898e-01 
 XSr:                     9.1023e-02 
 Misc 1:                  4.8032e-03 
@@ -6345,8 +6347,8 @@ Simulation number:                4
 Reaction step number:           462 
 SrCO3 added:             4.6200e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              1.4956e-01 
-XStrontianite:           8.5044e-01 
+XAragonite:              1.4959e-01 
+XStrontianite:           8.5041e-01 
 XCa:                     9.0898e-01 
 XSr:                     9.1023e-02 
 Misc 1:                  4.8032e-03 
@@ -6358,8 +6360,8 @@ Simulation number:                4
 Reaction step number:           463 
 SrCO3 added:             4.6300e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              1.4921e-01 
-XStrontianite:           8.5079e-01 
+XAragonite:              1.4924e-01 
+XStrontianite:           8.5076e-01 
 XCa:                     9.0898e-01 
 XSr:                     9.1023e-02 
 Misc 1:                  4.8032e-03 
@@ -6371,8 +6373,8 @@ Simulation number:                4
 Reaction step number:           464 
 SrCO3 added:             4.6400e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              1.4887e-01 
-XStrontianite:           8.5113e-01 
+XAragonite:              1.4889e-01 
+XStrontianite:           8.5111e-01 
 XCa:                     9.0898e-01 
 XSr:                     9.1023e-02 
 Misc 1:                  4.8032e-03 
@@ -6384,8 +6386,8 @@ Simulation number:                4
 Reaction step number:           465 
 SrCO3 added:             4.6500e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              1.4852e-01 
-XStrontianite:           8.5148e-01 
+XAragonite:              1.4855e-01 
+XStrontianite:           8.5145e-01 
 XCa:                     9.0898e-01 
 XSr:                     9.1023e-02 
 Misc 1:                  4.8032e-03 
@@ -6397,8 +6399,8 @@ Simulation number:                4
 Reaction step number:           466 
 SrCO3 added:             4.6600e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              1.4817e-01 
-XStrontianite:           8.5183e-01 
+XAragonite:              1.4820e-01 
+XStrontianite:           8.5180e-01 
 XCa:                     9.0898e-01 
 XSr:                     9.1023e-02 
 Misc 1:                  4.8032e-03 
@@ -6410,8 +6412,8 @@ Simulation number:                4
 Reaction step number:           467 
 SrCO3 added:             4.6700e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              1.4783e-01 
-XStrontianite:           8.5217e-01 
+XAragonite:              1.4786e-01 
+XStrontianite:           8.5214e-01 
 XCa:                     9.0898e-01 
 XSr:                     9.1023e-02 
 Misc 1:                  4.8032e-03 
@@ -6423,8 +6425,8 @@ Simulation number:                4
 Reaction step number:           468 
 SrCO3 added:             4.6800e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              1.4749e-01 
-XStrontianite:           8.5251e-01 
+XAragonite:              1.4752e-01 
+XStrontianite:           8.5248e-01 
 XCa:                     9.0898e-01 
 XSr:                     9.1023e-02 
 Misc 1:                  4.8032e-03 
@@ -6436,8 +6438,8 @@ Simulation number:                4
 Reaction step number:           469 
 SrCO3 added:             4.6900e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              1.4715e-01 
-XStrontianite:           8.5285e-01 
+XAragonite:              1.4718e-01 
+XStrontianite:           8.5282e-01 
 XCa:                     9.0898e-01 
 XSr:                     9.1023e-02 
 Misc 1:                  4.8032e-03 
@@ -6449,8 +6451,8 @@ Simulation number:                4
 Reaction step number:           470 
 SrCO3 added:             4.7000e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              1.4681e-01 
-XStrontianite:           8.5319e-01 
+XAragonite:              1.4684e-01 
+XStrontianite:           8.5316e-01 
 XCa:                     9.0898e-01 
 XSr:                     9.1023e-02 
 Misc 1:                  4.8032e-03 
@@ -6462,8 +6464,8 @@ Simulation number:                4
 Reaction step number:           471 
 SrCO3 added:             4.7100e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              1.4648e-01 
-XStrontianite:           8.5352e-01 
+XAragonite:              1.4650e-01 
+XStrontianite:           8.5350e-01 
 XCa:                     9.0898e-01 
 XSr:                     9.1023e-02 
 Misc 1:                  4.8032e-03 
@@ -6475,8 +6477,8 @@ Simulation number:                4
 Reaction step number:           472 
 SrCO3 added:             4.7200e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              1.4614e-01 
-XStrontianite:           8.5386e-01 
+XAragonite:              1.4617e-01 
+XStrontianite:           8.5383e-01 
 XCa:                     9.0898e-01 
 XSr:                     9.1023e-02 
 Misc 1:                  4.8032e-03 
@@ -6488,8 +6490,8 @@ Simulation number:                4
 Reaction step number:           473 
 SrCO3 added:             4.7300e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              1.4581e-01 
-XStrontianite:           8.5419e-01 
+XAragonite:              1.4584e-01 
+XStrontianite:           8.5416e-01 
 XCa:                     9.0898e-01 
 XSr:                     9.1023e-02 
 Misc 1:                  4.8032e-03 
@@ -6501,8 +6503,8 @@ Simulation number:                4
 Reaction step number:           474 
 SrCO3 added:             4.7400e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              1.4547e-01 
-XStrontianite:           8.5453e-01 
+XAragonite:              1.4550e-01 
+XStrontianite:           8.5450e-01 
 XCa:                     9.0898e-01 
 XSr:                     9.1023e-02 
 Misc 1:                  4.8032e-03 
@@ -6514,8 +6516,8 @@ Simulation number:                4
 Reaction step number:           475 
 SrCO3 added:             4.7500e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              1.4514e-01 
-XStrontianite:           8.5486e-01 
+XAragonite:              1.4517e-01 
+XStrontianite:           8.5483e-01 
 XCa:                     9.0898e-01 
 XSr:                     9.1023e-02 
 Misc 1:                  4.8032e-03 
@@ -6527,8 +6529,8 @@ Simulation number:                4
 Reaction step number:           476 
 SrCO3 added:             4.7600e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              1.4481e-01 
-XStrontianite:           8.5519e-01 
+XAragonite:              1.4484e-01 
+XStrontianite:           8.5516e-01 
 XCa:                     9.0898e-01 
 XSr:                     9.1023e-02 
 Misc 1:                  4.8032e-03 
@@ -6540,8 +6542,8 @@ Simulation number:                4
 Reaction step number:           477 
 SrCO3 added:             4.7700e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              1.4449e-01 
-XStrontianite:           8.5551e-01 
+XAragonite:              1.4452e-01 
+XStrontianite:           8.5548e-01 
 XCa:                     9.0898e-01 
 XSr:                     9.1023e-02 
 Misc 1:                  4.8032e-03 
@@ -6553,8 +6555,8 @@ Simulation number:                4
 Reaction step number:           478 
 SrCO3 added:             4.7800e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              1.4416e-01 
-XStrontianite:           8.5584e-01 
+XAragonite:              1.4419e-01 
+XStrontianite:           8.5581e-01 
 XCa:                     9.0898e-01 
 XSr:                     9.1023e-02 
 Misc 1:                  4.8032e-03 
@@ -6566,8 +6568,8 @@ Simulation number:                4
 Reaction step number:           479 
 SrCO3 added:             4.7900e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              1.4384e-01 
-XStrontianite:           8.5616e-01 
+XAragonite:              1.4386e-01 
+XStrontianite:           8.5614e-01 
 XCa:                     9.0898e-01 
 XSr:                     9.1023e-02 
 Misc 1:                  4.8032e-03 
@@ -6579,8 +6581,8 @@ Simulation number:                4
 Reaction step number:           480 
 SrCO3 added:             4.8000e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              1.4351e-01 
-XStrontianite:           8.5649e-01 
+XAragonite:              1.4354e-01 
+XStrontianite:           8.5646e-01 
 XCa:                     9.0898e-01 
 XSr:                     9.1023e-02 
 Misc 1:                  4.8032e-03 
@@ -6592,8 +6594,8 @@ Simulation number:                4
 Reaction step number:           481 
 SrCO3 added:             4.8100e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              1.4319e-01 
-XStrontianite:           8.5681e-01 
+XAragonite:              1.4322e-01 
+XStrontianite:           8.5678e-01 
 XCa:                     9.0898e-01 
 XSr:                     9.1023e-02 
 Misc 1:                  4.8032e-03 
@@ -6605,8 +6607,8 @@ Simulation number:                4
 Reaction step number:           482 
 SrCO3 added:             4.8200e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              1.4287e-01 
-XStrontianite:           8.5713e-01 
+XAragonite:              1.4290e-01 
+XStrontianite:           8.5710e-01 
 XCa:                     9.0898e-01 
 XSr:                     9.1023e-02 
 Misc 1:                  4.8032e-03 
@@ -6618,8 +6620,8 @@ Simulation number:                4
 Reaction step number:           483 
 SrCO3 added:             4.8300e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              1.4255e-01 
-XStrontianite:           8.5745e-01 
+XAragonite:              1.4258e-01 
+XStrontianite:           8.5742e-01 
 XCa:                     9.0898e-01 
 XSr:                     9.1023e-02 
 Misc 1:                  4.8032e-03 
@@ -6631,8 +6633,8 @@ Simulation number:                4
 Reaction step number:           484 
 SrCO3 added:             4.8400e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              1.4223e-01 
-XStrontianite:           8.5777e-01 
+XAragonite:              1.4226e-01 
+XStrontianite:           8.5774e-01 
 XCa:                     9.0898e-01 
 XSr:                     9.1023e-02 
 Misc 1:                  4.8032e-03 
@@ -6647,7 +6649,7 @@ Log Sigma pi:           -8.2974e+00
 XAragonite:              1.4211e-01 
 XStrontianite:           8.5789e-01 
 XCa:                     9.0896e-01 
-XSr:                     9.1045e-02 
+XSr:                     9.1042e-02 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -6659,8 +6661,8 @@ SrCO3 added:             4.8600e-03
 Log Sigma pi:           -8.2976e+00 
 XAragonite:              1.4207e-01 
 XStrontianite:           8.5793e-01 
-XCa:                     9.0892e-01 
-XSr:                     9.1077e-02 
+XCa:                     9.0893e-01 
+XSr:                     9.1074e-02 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -6670,10 +6672,10 @@ Simulation number:                4
 Reaction step number:           487 
 SrCO3 added:             4.8700e-03 
 Log Sigma pi:           -8.2977e+00 
-XAragonite:              1.4202e-01 
-XStrontianite:           8.5798e-01 
+XAragonite:              1.4203e-01 
+XStrontianite:           8.5797e-01 
 XCa:                     9.0889e-01 
-XSr:                     9.1109e-02 
+XSr:                     9.1106e-02 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -6686,7 +6688,7 @@ Log Sigma pi:           -8.2978e+00
 XAragonite:              1.4198e-01 
 XStrontianite:           8.5802e-01 
 XCa:                     9.0886e-01 
-XSr:                     9.1141e-02 
+XSr:                     9.1138e-02 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -6699,7 +6701,7 @@ Log Sigma pi:           -8.2980e+00
 XAragonite:              1.4194e-01 
 XStrontianite:           8.5806e-01 
 XCa:                     9.0883e-01 
-XSr:                     9.1173e-02 
+XSr:                     9.1170e-02 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -6711,8 +6713,8 @@ SrCO3 added:             4.9000e-03
 Log Sigma pi:           -8.2981e+00 
 XAragonite:              1.4190e-01 
 XStrontianite:           8.5810e-01 
-XCa:                     9.0879e-01 
-XSr:                     9.1205e-02 
+XCa:                     9.0880e-01 
+XSr:                     9.1202e-02 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -6722,10 +6724,10 @@ Simulation number:                4
 Reaction step number:           491 
 SrCO3 added:             4.9100e-03 
 Log Sigma pi:           -8.2982e+00 
-XAragonite:              1.4185e-01 
-XStrontianite:           8.5815e-01 
-XCa:                     9.0876e-01 
-XSr:                     9.1237e-02 
+XAragonite:              1.4186e-01 
+XStrontianite:           8.5814e-01 
+XCa:                     9.0877e-01 
+XSr:                     9.1234e-02 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -6734,11 +6736,11 @@ Misc 2:                  8.5786e-01
 Simulation number:                4 
 Reaction step number:           492 
 SrCO3 added:             4.9200e-03 
-Log Sigma pi:           -8.2984e+00 
+Log Sigma pi:           -8.2983e+00 
 XAragonite:              1.4181e-01 
 XStrontianite:           8.5819e-01 
 XCa:                     9.0873e-01 
-XSr:                     9.1269e-02 
+XSr:                     9.1266e-02 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -6751,7 +6753,7 @@ Log Sigma pi:           -8.2985e+00
 XAragonite:              1.4177e-01 
 XStrontianite:           8.5823e-01 
 XCa:                     9.0870e-01 
-XSr:                     9.1301e-02 
+XSr:                     9.1298e-02 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -6764,7 +6766,7 @@ Log Sigma pi:           -8.2986e+00
 XAragonite:              1.4173e-01 
 XStrontianite:           8.5827e-01 
 XCa:                     9.0867e-01 
-XSr:                     9.1333e-02 
+XSr:                     9.1330e-02 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -6774,10 +6776,10 @@ Simulation number:                4
 Reaction step number:           495 
 SrCO3 added:             4.9500e-03 
 Log Sigma pi:           -8.2987e+00 
-XAragonite:              1.4168e-01 
-XStrontianite:           8.5832e-01 
-XCa:                     9.0863e-01 
-XSr:                     9.1365e-02 
+XAragonite:              1.4169e-01 
+XStrontianite:           8.5831e-01 
+XCa:                     9.0864e-01 
+XSr:                     9.1362e-02 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -6787,10 +6789,10 @@ Simulation number:                4
 Reaction step number:           496 
 SrCO3 added:             4.9600e-03 
 Log Sigma pi:           -8.2989e+00 
-XAragonite:              1.4164e-01 
-XStrontianite:           8.5836e-01 
-XCa:                     9.0860e-01 
-XSr:                     9.1397e-02 
+XAragonite:              1.4165e-01 
+XStrontianite:           8.5835e-01 
+XCa:                     9.0861e-01 
+XSr:                     9.1394e-02 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -6803,7 +6805,7 @@ Log Sigma pi:           -8.2990e+00
 XAragonite:              1.4160e-01 
 XStrontianite:           8.5840e-01 
 XCa:                     9.0857e-01 
-XSr:                     9.1429e-02 
+XSr:                     9.1426e-02 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -6816,7 +6818,7 @@ Log Sigma pi:           -8.2991e+00
 XAragonite:              1.4156e-01 
 XStrontianite:           8.5844e-01 
 XCa:                     9.0854e-01 
-XSr:                     9.1461e-02 
+XSr:                     9.1458e-02 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -6825,11 +6827,11 @@ Misc 2:                  8.5786e-01
 Simulation number:                4 
 Reaction step number:           499 
 SrCO3 added:             4.9900e-03 
-Log Sigma pi:           -8.2993e+00 
+Log Sigma pi:           -8.2992e+00 
 XAragonite:              1.4152e-01 
 XStrontianite:           8.5848e-01 
 XCa:                     9.0851e-01 
-XSr:                     9.1493e-02 
+XSr:                     9.1490e-02 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -6839,10 +6841,10 @@ Simulation number:                4
 Reaction step number:           500 
 SrCO3 added:             5.0000e-03 
 Log Sigma pi:           -8.2994e+00 
-XAragonite:              1.4147e-01 
-XStrontianite:           8.5853e-01 
-XCa:                     9.0847e-01 
-XSr:                     9.1525e-02 
+XAragonite:              1.4148e-01 
+XStrontianite:           8.5852e-01 
+XCa:                     9.0848e-01 
+XSr:                     9.1522e-02 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -6858,10 +6860,10 @@ Simulation number:                5
 Reaction step number:             1 
 SrCO3 added:             5.0000e-03 
 Log Sigma pi:           -8.2994e+00 
-XAragonite:              1.4147e-01 
-XStrontianite:           8.5853e-01 
-XCa:                     9.0847e-01 
-XSr:                     9.1525e-02 
+XAragonite:              1.4148e-01 
+XStrontianite:           8.5852e-01 
+XCa:                     9.0848e-01 
+XSr:                     9.1522e-02 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -6897,8 +6899,8 @@ Simulation number:                5
 Reaction step number:             4 
 SrCO3 added:             2.0000e-02 
 Log Sigma pi:           -8.4405e+00 
-XAragonite:              1.0243e-01 
-XStrontianite:           8.9757e-01 
+XAragonite:              1.0242e-01 
+XStrontianite:           8.9758e-01 
 XCa:                     8.6700e-01 
 XSr:                     1.3300e-01 
 Misc 1:                  4.8032e-03 
@@ -6910,10 +6912,10 @@ Simulation number:                5
 Reaction step number:             5 
 SrCO3 added:             2.5000e-02 
 Log Sigma pi:           -8.4739e+00 
-XAragonite:              9.4793e-02 
+XAragonite:              9.4788e-02 
 XStrontianite:           9.0521e-01 
-XCa:                     8.5502e-01 
-XSr:                     1.4498e-01 
+XCa:                     8.5501e-01 
+XSr:                     1.4499e-01 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -6923,10 +6925,10 @@ Simulation number:                5
 Reaction step number:             6 
 SrCO3 added:             3.0000e-02 
 Log Sigma pi:           -8.5033e+00 
-XAragonite:              8.8460e-02 
-XStrontianite:           9.1154e-01 
-XCa:                     8.4366e-01 
-XSr:                     1.5634e-01 
+XAragonite:              8.8454e-02 
+XStrontianite:           9.1155e-01 
+XCa:                     8.4365e-01 
+XSr:                     1.5635e-01 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -6936,10 +6938,10 @@ Simulation number:                5
 Reaction step number:             7 
 SrCO3 added:             3.5000e-02 
 Log Sigma pi:           -8.5296e+00 
-XAragonite:              8.3090e-02 
-XStrontianite:           9.1691e-01 
-XCa:                     8.3282e-01 
-XSr:                     1.6718e-01 
+XAragonite:              8.3084e-02 
+XStrontianite:           9.1692e-01 
+XCa:                     8.3281e-01 
+XSr:                     1.6719e-01 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -6949,10 +6951,10 @@ Simulation number:                5
 Reaction step number:             8 
 SrCO3 added:             4.0000e-02 
 Log Sigma pi:           -8.5534e+00 
-XAragonite:              7.8458e-02 
-XStrontianite:           9.2154e-01 
-XCa:                     8.2244e-01 
-XSr:                     1.7756e-01 
+XAragonite:              7.8452e-02 
+XStrontianite:           9.2155e-01 
+XCa:                     8.2242e-01 
+XSr:                     1.7758e-01 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -6961,11 +6963,11 @@ Misc 2:                  8.5786e-01
 Simulation number:                5 
 Reaction step number:             9 
 SrCO3 added:             4.5000e-02 
-Log Sigma pi:           -8.5750e+00 
-XAragonite:              7.4408e-02 
-XStrontianite:           9.2559e-01 
-XCa:                     8.1246e-01 
-XSr:                     1.8754e-01 
+Log Sigma pi:           -8.5751e+00 
+XAragonite:              7.4402e-02 
+XStrontianite:           9.2560e-01 
+XCa:                     8.1245e-01 
+XSr:                     1.8755e-01 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -6975,10 +6977,10 @@ Simulation number:                5
 Reaction step number:            10 
 SrCO3 added:             5.0000e-02 
 Log Sigma pi:           -8.5949e+00 
-XAragonite:              7.0827e-02 
-XStrontianite:           9.2917e-01 
-XCa:                     8.0286e-01 
-XSr:                     1.9714e-01 
+XAragonite:              7.0821e-02 
+XStrontianite:           9.2918e-01 
+XCa:                     8.0284e-01 
+XSr:                     1.9716e-01 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -6988,10 +6990,10 @@ Simulation number:                5
 Reaction step number:            11 
 SrCO3 added:             5.5000e-02 
 Log Sigma pi:           -8.6133e+00 
-XAragonite:              6.7631e-02 
+XAragonite:              6.7625e-02 
 XStrontianite:           9.3237e-01 
-XCa:                     7.9359e-01 
-XSr:                     2.0641e-01 
+XCa:                     7.9357e-01 
+XSr:                     2.0643e-01 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -7001,10 +7003,10 @@ Simulation number:                5
 Reaction step number:            12 
 SrCO3 added:             6.0000e-02 
 Log Sigma pi:           -8.6303e+00 
-XAragonite:              6.4756e-02 
-XStrontianite:           9.3524e-01 
-XCa:                     7.8462e-01 
-XSr:                     2.1538e-01 
+XAragonite:              6.4751e-02 
+XStrontianite:           9.3525e-01 
+XCa:                     7.8460e-01 
+XSr:                     2.1540e-01 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -7014,10 +7016,10 @@ Simulation number:                5
 Reaction step number:            13 
 SrCO3 added:             6.5000e-02 
 Log Sigma pi:           -8.6462e+00 
-XAragonite:              6.2153e-02 
+XAragonite:              6.2147e-02 
 XStrontianite:           9.3785e-01 
-XCa:                     7.7595e-01 
-XSr:                     2.2405e-01 
+XCa:                     7.7593e-01 
+XSr:                     2.2407e-01 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -7027,10 +7029,10 @@ Simulation number:                5
 Reaction step number:            14 
 SrCO3 added:             7.0000e-02 
 Log Sigma pi:           -8.6610e+00 
-XAragonite:              5.9781e-02 
+XAragonite:              5.9776e-02 
 XStrontianite:           9.4022e-01 
-XCa:                     7.6753e-01 
-XSr:                     2.3247e-01 
+XCa:                     7.6751e-01 
+XSr:                     2.3249e-01 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -7040,10 +7042,10 @@ Simulation number:                5
 Reaction step number:            15 
 SrCO3 added:             7.5000e-02 
 Log Sigma pi:           -8.6750e+00 
-XAragonite:              5.7610e-02 
-XStrontianite:           9.4239e-01 
-XCa:                     7.5937e-01 
-XSr:                     2.4063e-01 
+XAragonite:              5.7604e-02 
+XStrontianite:           9.4240e-01 
+XCa:                     7.5935e-01 
+XSr:                     2.4065e-01 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -7053,10 +7055,10 @@ Simulation number:                5
 Reaction step number:            16 
 SrCO3 added:             8.0000e-02 
 Log Sigma pi:           -8.6881e+00 
-XAragonite:              5.5612e-02 
+XAragonite:              5.5606e-02 
 XStrontianite:           9.4439e-01 
-XCa:                     7.5144e-01 
-XSr:                     2.4856e-01 
+XCa:                     7.5142e-01 
+XSr:                     2.4858e-01 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -7066,10 +7068,10 @@ Simulation number:                5
 Reaction step number:            17 
 SrCO3 added:             8.5000e-02 
 Log Sigma pi:           -8.7005e+00 
-XAragonite:              5.3766e-02 
-XStrontianite:           9.4623e-01 
-XCa:                     7.4372e-01 
-XSr:                     2.5628e-01 
+XAragonite:              5.3761e-02 
+XStrontianite:           9.4624e-01 
+XCa:                     7.4370e-01 
+XSr:                     2.5630e-01 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -7079,10 +7081,10 @@ Simulation number:                5
 Reaction step number:            18 
 SrCO3 added:             9.0000e-02 
 Log Sigma pi:           -8.7122e+00 
-XAragonite:              5.2054e-02 
+XAragonite:              5.2050e-02 
 XStrontianite:           9.4795e-01 
-XCa:                     7.3622e-01 
-XSr:                     2.6378e-01 
+XCa:                     7.3619e-01 
+XSr:                     2.6381e-01 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -7091,11 +7093,11 @@ Misc 2:                  8.5786e-01
 Simulation number:                5 
 Reaction step number:            19 
 SrCO3 added:             9.5000e-02 
-Log Sigma pi:           -8.7233e+00 
-XAragonite:              5.0462e-02 
+Log Sigma pi:           -8.7234e+00 
+XAragonite:              5.0457e-02 
 XStrontianite:           9.4954e-01 
-XCa:                     7.2891e-01 
-XSr:                     2.7109e-01 
+XCa:                     7.2888e-01 
+XSr:                     2.7112e-01 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -7105,10 +7107,10 @@ Simulation number:                5
 Reaction step number:            20 
 SrCO3 added:             1.0000e-01 
 Log Sigma pi:           -8.7339e+00 
-XAragonite:              4.8976e-02 
-XStrontianite:           9.5102e-01 
-XCa:                     7.2178e-01 
-XSr:                     2.7822e-01 
+XAragonite:              4.8972e-02 
+XStrontianite:           9.5103e-01 
+XCa:                     7.2176e-01 
+XSr:                     2.7824e-01 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -7124,10 +7126,10 @@ Simulation number:                6
 Reaction step number:             1 
 SrCO3 added:             1.0000e-01 
 Log Sigma pi:           -8.7339e+00 
-XAragonite:              4.8976e-02 
-XStrontianite:           9.5102e-01 
-XCa:                     7.2178e-01 
-XSr:                     2.7822e-01 
+XAragonite:              4.8972e-02 
+XStrontianite:           9.5103e-01 
+XCa:                     7.2176e-01 
+XSr:                     2.7824e-01 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -7137,10 +7139,10 @@ Simulation number:                6
 Reaction step number:             2 
 SrCO3 added:             2.0000e-01 
 Log Sigma pi:           -8.8751e+00 
-XAragonite:              3.1479e-02 
+XAragonite:              3.1476e-02 
 XStrontianite:           9.6852e-01 
-XCa:                     6.0794e-01 
-XSr:                     3.9206e-01 
+XCa:                     6.0792e-01 
+XSr:                     3.9208e-01 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -7149,11 +7151,11 @@ Misc 2:                  8.5786e-01
 Simulation number:                6 
 Reaction step number:             3 
 SrCO3 added:             3.0000e-01 
-Log Sigma pi:           -8.9519e+00 
-XAragonite:              2.3571e-02 
+Log Sigma pi:           -8.9520e+00 
+XAragonite:              2.3569e-02 
 XStrontianite:           9.7643e-01 
-XCa:                     5.2860e-01 
-XSr:                     4.7140e-01 
+XCa:                     5.2858e-01 
+XSr:                     4.7142e-01 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -7163,10 +7165,10 @@ Simulation number:                6
 Reaction step number:             4 
 SrCO3 added:             4.0000e-01 
 Log Sigma pi:           -9.0019e+00 
-XAragonite:              1.8958e-02 
+XAragonite:              1.8957e-02 
 XStrontianite:           9.8104e-01 
-XCa:                     4.6901e-01 
-XSr:                     5.3099e-01 
+XCa:                     4.6899e-01 
+XSr:                     5.3101e-01 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -7176,10 +7178,10 @@ Simulation number:                6
 Reaction step number:             5 
 SrCO3 added:             5.0000e-01 
 Log Sigma pi:           -9.0375e+00 
-XAragonite:              1.5905e-02 
-XStrontianite:           9.8409e-01 
-XCa:                     4.2220e-01 
-XSr:                     5.7780e-01 
+XAragonite:              1.5904e-02 
+XStrontianite:           9.8410e-01 
+XCa:                     4.2219e-01 
+XSr:                     5.7781e-01 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -7189,10 +7191,10 @@ Simulation number:                6
 Reaction step number:             6 
 SrCO3 added:             6.0000e-01 
 Log Sigma pi:           -9.0643e+00 
-XAragonite:              1.3724e-02 
+XAragonite:              1.3723e-02 
 XStrontianite:           9.8628e-01 
-XCa:                     3.8428e-01 
-XSr:                     6.1572e-01 
+XCa:                     3.8427e-01 
+XSr:                     6.1573e-01 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -7202,10 +7204,10 @@ Simulation number:                6
 Reaction step number:             7 
 SrCO3 added:             7.0000e-01 
 Log Sigma pi:           -9.0854e+00 
-XAragonite:              1.2082e-02 
+XAragonite:              1.2081e-02 
 XStrontianite:           9.8792e-01 
-XCa:                     3.5285e-01 
-XSr:                     6.4715e-01 
+XCa:                     3.5284e-01 
+XSr:                     6.4716e-01 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -7217,8 +7219,8 @@ SrCO3 added:             8.0000e-01
 Log Sigma pi:           -9.1024e+00 
 XAragonite:              1.0798e-02 
 XStrontianite:           9.8920e-01 
-XCa:                     3.2632e-01 
-XSr:                     6.7368e-01 
+XCa:                     3.2631e-01 
+XSr:                     6.7369e-01 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -7228,10 +7230,10 @@ Simulation number:                6
 Reaction step number:             9 
 SrCO3 added:             9.0000e-01 
 Log Sigma pi:           -9.1165e+00 
-XAragonite:              9.7664e-03 
+XAragonite:              9.7659e-03 
 XStrontianite:           9.9023e-01 
-XCa:                     3.0360e-01 
-XSr:                     6.9640e-01 
+XCa:                     3.0358e-01 
+XSr:                     6.9642e-01 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -7241,10 +7243,10 @@ Simulation number:                6
 Reaction step number:            10 
 SrCO3 added:                      1 
 Log Sigma pi:           -9.1284e+00 
-XAragonite:              8.9175e-03 
+XAragonite:              8.9171e-03 
 XStrontianite:           9.9108e-01 
-XCa:                     2.8390e-01 
-XSr:                     7.1610e-01 
+XCa:                     2.8389e-01 
+XSr:                     7.1611e-01 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -7254,10 +7256,10 @@ Simulation number:                6
 Reaction step number:            11 
 SrCO3 added:             1.1000e+00 
 Log Sigma pi:           -9.1385e+00 
-XAragonite:              8.2065e-03 
+XAragonite:              8.2062e-03 
 XStrontianite:           9.9179e-01 
-XCa:                     2.6665e-01 
-XSr:                     7.3335e-01 
+XCa:                     2.6664e-01 
+XSr:                     7.3336e-01 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -7267,10 +7269,10 @@ Simulation number:                6
 Reaction step number:            12 
 SrCO3 added:             1.2000e+00 
 Log Sigma pi:           -9.1472e+00 
-XAragonite:              7.6019e-03 
+XAragonite:              7.6017e-03 
 XStrontianite:           9.9240e-01 
-XCa:                     2.5141e-01 
-XSr:                     7.4859e-01 
+XCa:                     2.5140e-01 
+XSr:                     7.4860e-01 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -7280,10 +7282,10 @@ Simulation number:                6
 Reaction step number:            13 
 SrCO3 added:             1.3000e+00 
 Log Sigma pi:           -9.1549e+00 
-XAragonite:              7.0814e-03 
+XAragonite:              7.0811e-03 
 XStrontianite:           9.9292e-01 
-XCa:                     2.3785e-01 
-XSr:                     7.6215e-01 
+XCa:                     2.3784e-01 
+XSr:                     7.6216e-01 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -7293,10 +7295,10 @@ Simulation number:                6
 Reaction step number:            14 
 SrCO3 added:             1.4000e+00 
 Log Sigma pi:           -9.1616e+00 
-XAragonite:              6.6283e-03 
+XAragonite:              6.6281e-03 
 XStrontianite:           9.9337e-01 
-XCa:                     2.2569e-01 
-XSr:                     7.7431e-01 
+XCa:                     2.2568e-01 
+XSr:                     7.7432e-01 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -7306,10 +7308,10 @@ Simulation number:                6
 Reaction step number:            15 
 SrCO3 added:             1.5000e+00 
 Log Sigma pi:           -9.1676e+00 
-XAragonite:              6.2303e-03 
+XAragonite:              6.2301e-03 
 XStrontianite:           9.9377e-01 
-XCa:                     2.1473e-01 
-XSr:                     7.8527e-01 
+XCa:                     2.1472e-01 
+XSr:                     7.8528e-01 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -7319,7 +7321,7 @@ Simulation number:                6
 Reaction step number:            16 
 SrCO3 added:             1.6000e+00 
 Log Sigma pi:           -9.1730e+00 
-XAragonite:              5.8778e-03 
+XAragonite:              5.8776e-03 
 XStrontianite:           9.9412e-01 
 XCa:                     2.0479e-01 
 XSr:                     7.9521e-01 
@@ -7332,10 +7334,10 @@ Simulation number:                6
 Reaction step number:            17 
 SrCO3 added:             1.7000e+00 
 Log Sigma pi:           -9.1778e+00 
-XAragonite:              5.5634e-03 
+XAragonite:              5.5632e-03 
 XStrontianite:           9.9444e-01 
-XCa:                     1.9575e-01 
-XSr:                     8.0425e-01 
+XCa:                     1.9574e-01 
+XSr:                     8.0426e-01 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -7345,7 +7347,7 @@ Simulation number:                6
 Reaction step number:            18 
 SrCO3 added:             1.8000e+00 
 Log Sigma pi:           -9.1822e+00 
-XAragonite:              5.2812e-03 
+XAragonite:              5.2810e-03 
 XStrontianite:           9.9472e-01 
 XCa:                     1.8747e-01 
 XSr:                     8.1253e-01 
@@ -7358,7 +7360,7 @@ Simulation number:                6
 Reaction step number:            19 
 SrCO3 added:             1.9000e+00 
 Log Sigma pi:           -9.1861e+00 
-XAragonite:              5.0264e-03 
+XAragonite:              5.0263e-03 
 XStrontianite:           9.9497e-01 
 XCa:                     1.7987e-01 
 XSr:                     8.2013e-01 
@@ -7371,7 +7373,7 @@ Simulation number:                6
 Reaction step number:            20 
 SrCO3 added:                      2 
 Log Sigma pi:           -9.1898e+00 
-XAragonite:              4.7952e-03 
+XAragonite:              4.7951e-03 
 XStrontianite:           9.9520e-01 
 XCa:                     1.7287e-01 
 XSr:                     8.2713e-01 
@@ -7384,7 +7386,7 @@ Simulation number:                6
 Reaction step number:            21 
 SrCO3 added:             2.1000e+00 
 Log Sigma pi:           -9.1931e+00 
-XAragonite:              4.5845e-03 
+XAragonite:              4.5844e-03 
 XStrontianite:           9.9542e-01 
 XCa:                     1.6640e-01 
 XSr:                     8.3360e-01 
@@ -7397,7 +7399,7 @@ Simulation number:                6
 Reaction step number:            22 
 SrCO3 added:             2.2000e+00 
 Log Sigma pi:           -9.1962e+00 
-XAragonite:              4.3917e-03 
+XAragonite:              4.3916e-03 
 XStrontianite:           9.9561e-01 
 XCa:                     1.6040e-01 
 XSr:                     8.3960e-01 
@@ -7410,10 +7412,10 @@ Simulation number:                6
 Reaction step number:            23 
 SrCO3 added:             2.3000e+00 
 Log Sigma pi:           -9.1990e+00 
-XAragonite:              4.2145e-03 
+XAragonite:              4.2144e-03 
 XStrontianite:           9.9579e-01 
-XCa:                     1.5482e-01 
-XSr:                     8.4518e-01 
+XCa:                     1.5481e-01 
+XSr:                     8.4519e-01 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -7423,7 +7425,7 @@ Simulation number:                6
 Reaction step number:            24 
 SrCO3 added:             2.4000e+00 
 Log Sigma pi:           -9.2016e+00 
-XAragonite:              4.0511e-03 
+XAragonite:              4.0510e-03 
 XStrontianite:           9.9595e-01 
 XCa:                     1.4961e-01 
 XSr:                     8.5039e-01 
@@ -7462,10 +7464,10 @@ Simulation number:                6
 Reaction step number:            27 
 SrCO3 added:             2.7000e+00 
 Log Sigma pi:           -9.2084e+00 
-XAragonite:              3.6293e-03 
+XAragonite:              3.6292e-03 
 XStrontianite:           9.9637e-01 
-XCa:                     1.3592e-01 
-XSr:                     8.6408e-01 
+XCa:                     1.3591e-01 
+XSr:                     8.6409e-01 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -7475,7 +7477,7 @@ Simulation number:                6
 Reaction step number:            28 
 SrCO3 added:             2.8000e+00 
 Log Sigma pi:           -9.2104e+00 
-XAragonite:              3.5077e-03 
+XAragonite:              3.5076e-03 
 XStrontianite:           9.9649e-01 
 XCa:                     1.3189e-01 
 XSr:                     8.6811e-01 
@@ -7501,10 +7503,10 @@ Simulation number:                6
 Reaction step number:            30 
 SrCO3 added:                      3 
 Log Sigma pi:           -9.2140e+00 
-XAragonite:              3.2874e-03 
+XAragonite:              3.2873e-03 
 XStrontianite:           9.9671e-01 
-XCa:                     1.2453e-01 
-XSr:                     8.7547e-01 
+XCa:                     1.2452e-01 
+XSr:                     8.7548e-01 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -7527,7 +7529,7 @@ Simulation number:                6
 Reaction step number:            32 
 SrCO3 added:             3.2000e+00 
 Log Sigma pi:           -9.2172e+00 
-XAragonite:              3.0932e-03 
+XAragonite:              3.0931e-03 
 XStrontianite:           9.9691e-01 
 XCa:                     1.1794e-01 
 XSr:                     8.8206e-01 
@@ -7540,7 +7542,7 @@ Simulation number:                6
 Reaction step number:            33 
 SrCO3 added:             3.3000e+00 
 Log Sigma pi:           -9.2187e+00 
-XAragonite:              3.0045e-03 
+XAragonite:              3.0044e-03 
 XStrontianite:           9.9700e-01 
 XCa:                     1.1490e-01 
 XSr:                     8.8510e-01 
@@ -7568,8 +7570,8 @@ SrCO3 added:             3.5000e+00
 Log Sigma pi:           -9.2214e+00 
 XAragonite:              2.8415e-03 
 XStrontianite:           9.9716e-01 
-XCa:                     1.0928e-01 
-XSr:                     8.9072e-01 
+XCa:                     1.0927e-01 
+XSr:                     8.9073e-01 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -7594,8 +7596,8 @@ SrCO3 added:             3.7000e+00
 Log Sigma pi:           -9.2239e+00 
 XAragonite:              2.6954e-03 
 XStrontianite:           9.9730e-01 
-XCa:                     1.0418e-01 
-XSr:                     8.9582e-01 
+XCa:                     1.0417e-01 
+XSr:                     8.9583e-01 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -7605,7 +7607,7 @@ Simulation number:                6
 Reaction step number:            38 
 SrCO3 added:             3.8000e+00 
 Log Sigma pi:           -9.2250e+00 
-XAragonite:              2.6279e-03 
+XAragonite:              2.6278e-03 
 XStrontianite:           9.9737e-01 
 XCa:                     1.0180e-01 
 XSr:                     8.9820e-01 
@@ -7620,7 +7622,7 @@ SrCO3 added:             3.9000e+00
 Log Sigma pi:           -9.2261e+00 
 XAragonite:              2.5636e-03 
 XStrontianite:           9.9744e-01 
-XCa:                     9.9531e-02 
+XCa:                     9.9529e-02 
 XSr:                     9.0047e-01 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
@@ -7633,7 +7635,7 @@ SrCO3 added:                      4
 Log Sigma pi:           -9.2271e+00 
 XAragonite:              2.5024e-03 
 XStrontianite:           9.9750e-01 
-XCa:                     9.7361e-02 
+XCa:                     9.7359e-02 
 XSr:                     9.0264e-01 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
@@ -7646,7 +7648,7 @@ SrCO3 added:             4.1000e+00
 Log Sigma pi:           -9.2281e+00 
 XAragonite:              2.4441e-03 
 XStrontianite:           9.9756e-01 
-XCa:                     9.5284e-02 
+XCa:                     9.5282e-02 
 XSr:                     9.0472e-01 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
@@ -7657,9 +7659,9 @@ Simulation number:                6
 Reaction step number:            42 
 SrCO3 added:             4.2000e+00 
 Log Sigma pi:           -9.2290e+00 
-XAragonite:              2.3885e-03 
+XAragonite:              2.3884e-03 
 XStrontianite:           9.9761e-01 
-XCa:                     9.3294e-02 
+XCa:                     9.3292e-02 
 XSr:                     9.0671e-01 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
@@ -7672,8 +7674,8 @@ SrCO3 added:             4.3000e+00
 Log Sigma pi:           -9.2299e+00 
 XAragonite:              2.3353e-03 
 XStrontianite:           9.9766e-01 
-XCa:                     9.1385e-02 
-XSr:                     9.0861e-01 
+XCa:                     9.1384e-02 
+XSr:                     9.0862e-01 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -7683,9 +7685,9 @@ Simulation number:                6
 Reaction step number:            44 
 SrCO3 added:             4.4000e+00 
 Log Sigma pi:           -9.2308e+00 
-XAragonite:              2.2845e-03 
+XAragonite:              2.2844e-03 
 XStrontianite:           9.9772e-01 
-XCa:                     8.9553e-02 
+XCa:                     8.9552e-02 
 XSr:                     9.1045e-01 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
@@ -7698,7 +7700,7 @@ SrCO3 added:             4.5000e+00
 Log Sigma pi:           -9.2316e+00 
 XAragonite:              2.2358e-03 
 XStrontianite:           9.9776e-01 
-XCa:                     8.7794e-02 
+XCa:                     8.7792e-02 
 XSr:                     9.1221e-01 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
@@ -7711,7 +7713,7 @@ SrCO3 added:             4.6000e+00
 Log Sigma pi:           -9.2324e+00 
 XAragonite:              2.1891e-03 
 XStrontianite:           9.9781e-01 
-XCa:                     8.6102e-02 
+XCa:                     8.6101e-02 
 XSr:                     9.1390e-01 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
@@ -7724,7 +7726,7 @@ SrCO3 added:             4.7000e+00
 Log Sigma pi:           -9.2332e+00 
 XAragonite:              2.1444e-03 
 XStrontianite:           9.9786e-01 
-XCa:                     8.4474e-02 
+XCa:                     8.4473e-02 
 XSr:                     9.1553e-01 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
@@ -7735,9 +7737,9 @@ Simulation number:                6
 Reaction step number:            48 
 SrCO3 added:             4.8000e+00 
 Log Sigma pi:           -9.2339e+00 
-XAragonite:              2.1015e-03 
+XAragonite:              2.1014e-03 
 XStrontianite:           9.9790e-01 
-XCa:                     8.2907e-02 
+XCa:                     8.2906e-02 
 XSr:                     9.1709e-01 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
@@ -7750,7 +7752,7 @@ SrCO3 added:             4.9000e+00
 Log Sigma pi:           -9.2346e+00 
 XAragonite:              2.0602e-03 
 XStrontianite:           9.9794e-01 
-XCa:                     8.1397e-02 
+XCa:                     8.1396e-02 
 XSr:                     9.1860e-01 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
@@ -7761,9 +7763,9 @@ Simulation number:                6
 Reaction step number:            50 
 SrCO3 added:                      5 
 Log Sigma pi:           -9.2353e+00 
-XAragonite:              2.0206e-03 
+XAragonite:              2.0205e-03 
 XStrontianite:           9.9798e-01 
-XCa:                     7.9941e-02 
+XCa:                     7.9940e-02 
 XSr:                     9.2006e-01 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
@@ -7776,7 +7778,7 @@ SrCO3 added:             5.1000e+00
 Log Sigma pi:           -9.2359e+00 
 XAragonite:              1.9824e-03 
 XStrontianite:           9.9802e-01 
-XCa:                     7.8536e-02 
+XCa:                     7.8535e-02 
 XSr:                     9.2146e-01 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
@@ -7787,9 +7789,9 @@ Simulation number:                6
 Reaction step number:            52 
 SrCO3 added:             5.2000e+00 
 Log Sigma pi:           -9.2366e+00 
-XAragonite:              1.9457e-03 
+XAragonite:              1.9456e-03 
 XStrontianite:           9.9805e-01 
-XCa:                     7.7180e-02 
+XCa:                     7.7179e-02 
 XSr:                     9.2282e-01 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
@@ -7802,7 +7804,7 @@ SrCO3 added:             5.3000e+00
 Log Sigma pi:           -9.2372e+00 
 XAragonite:              1.9102e-03 
 XStrontianite:           9.9809e-01 
-XCa:                     7.5870e-02 
+XCa:                     7.5869e-02 
 XSr:                     9.2413e-01 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
@@ -7815,7 +7817,7 @@ SrCO3 added:             5.4000e+00
 Log Sigma pi:           -9.2378e+00 
 XAragonite:              1.8761e-03 
 XStrontianite:           9.9812e-01 
-XCa:                     7.4604e-02 
+XCa:                     7.4603e-02 
 XSr:                     9.2540e-01 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
@@ -7828,7 +7830,7 @@ SrCO3 added:             5.5000e+00
 Log Sigma pi:           -9.2383e+00 
 XAragonite:              1.8432e-03 
 XStrontianite:           9.9816e-01 
-XCa:                     7.3380e-02 
+XCa:                     7.3379e-02 
 XSr:                     9.2662e-01 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
@@ -7841,7 +7843,7 @@ SrCO3 added:             5.6000e+00
 Log Sigma pi:           -9.2389e+00 
 XAragonite:              1.8114e-03 
 XStrontianite:           9.9819e-01 
-XCa:                     7.2195e-02 
+XCa:                     7.2194e-02 
 XSr:                     9.2781e-01 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
@@ -7852,9 +7854,9 @@ Simulation number:                6
 Reaction step number:            57 
 SrCO3 added:             5.7000e+00 
 Log Sigma pi:           -9.2394e+00 
-XAragonite:              1.7807e-03 
+XAragonite:              1.7806e-03 
 XStrontianite:           9.9822e-01 
-XCa:                     7.1047e-02 
+XCa:                     7.1046e-02 
 XSr:                     9.2895e-01 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
@@ -7865,9 +7867,9 @@ Simulation number:                6
 Reaction step number:            58 
 SrCO3 added:             5.8000e+00 
 Log Sigma pi:           -9.2399e+00 
-XAragonite:              1.7510e-03 
+XAragonite:              1.7509e-03 
 XStrontianite:           9.9825e-01 
-XCa:                     6.9936e-02 
+XCa:                     6.9935e-02 
 XSr:                     9.3006e-01 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
@@ -7880,7 +7882,7 @@ SrCO3 added:             5.9000e+00
 Log Sigma pi:           -9.2404e+00 
 XAragonite:              1.7222e-03 
 XStrontianite:           9.9828e-01 
-XCa:                     6.8859e-02 
+XCa:                     6.8858e-02 
 XSr:                     9.3114e-01 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
@@ -7891,9 +7893,9 @@ Simulation number:                6
 Reaction step number:            60 
 SrCO3 added:                      6 
 Log Sigma pi:           -9.2409e+00 
-XAragonite:              1.6945e-03 
+XAragonite:              1.6944e-03 
 XStrontianite:           9.9831e-01 
-XCa:                     6.7815e-02 
+XCa:                     6.7814e-02 
 XSr:                     9.3219e-01 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
@@ -7919,7 +7921,7 @@ SrCO3 added:             6.2000e+00
 Log Sigma pi:           -9.2418e+00 
 XAragonite:              1.6415e-03 
 XStrontianite:           9.9836e-01 
-XCa:                     6.5818e-02 
+XCa:                     6.5817e-02 
 XSr:                     9.3418e-01 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
@@ -7932,7 +7934,7 @@ SrCO3 added:             6.3000e+00
 Log Sigma pi:           -9.2422e+00 
 XAragonite:              1.6162e-03 
 XStrontianite:           9.9838e-01 
-XCa:                     6.4864e-02 
+XCa:                     6.4863e-02 
 XSr:                     9.3514e-01 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
@@ -7945,7 +7947,7 @@ SrCO3 added:             6.4000e+00
 Log Sigma pi:           -9.2427e+00 
 XAragonite:              1.5917e-03 
 XStrontianite:           9.9841e-01 
-XCa:                     6.3936e-02 
+XCa:                     6.3935e-02 
 XSr:                     9.3606e-01 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
@@ -7958,7 +7960,7 @@ SrCO3 added:             6.5000e+00
 Log Sigma pi:           -9.2431e+00 
 XAragonite:              1.5680e-03 
 XStrontianite:           9.9843e-01 
-XCa:                     6.3035e-02 
+XCa:                     6.3034e-02 
 XSr:                     9.3697e-01 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
@@ -7971,7 +7973,7 @@ SrCO3 added:             6.6000e+00
 Log Sigma pi:           -9.2435e+00 
 XAragonite:              1.5449e-03 
 XStrontianite:           9.9846e-01 
-XCa:                     6.2159e-02 
+XCa:                     6.2158e-02 
 XSr:                     9.3784e-01 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
@@ -7984,7 +7986,7 @@ SrCO3 added:             6.7000e+00
 Log Sigma pi:           -9.2439e+00 
 XAragonite:              1.5225e-03 
 XStrontianite:           9.9848e-01 
-XCa:                     6.1307e-02 
+XCa:                     6.1306e-02 
 XSr:                     9.3869e-01 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
@@ -7995,9 +7997,9 @@ Simulation number:                6
 Reaction step number:            68 
 SrCO3 added:             6.8000e+00 
 Log Sigma pi:           -9.2442e+00 
-XAragonite:              1.5008e-03 
+XAragonite:              1.5007e-03 
 XStrontianite:           9.9850e-01 
-XCa:                     6.0478e-02 
+XCa:                     6.0477e-02 
 XSr:                     9.3952e-01 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
@@ -8010,7 +8012,7 @@ SrCO3 added:             6.9000e+00
 Log Sigma pi:           -9.2446e+00 
 XAragonite:              1.4796e-03 
 XStrontianite:           9.9852e-01 
-XCa:                     5.9671e-02 
+XCa:                     5.9670e-02 
 XSr:                     9.4033e-01 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
@@ -8024,7 +8026,7 @@ Log Sigma pi:           -9.2450e+00
 XAragonite:              1.4591e-03 
 XStrontianite:           9.9854e-01 
 XCa:                     5.8885e-02 
-XSr:                     9.4111e-01 
+XSr:                     9.4112e-01 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -8036,7 +8038,7 @@ SrCO3 added:             7.1000e+00
 Log Sigma pi:           -9.2453e+00 
 XAragonite:              1.4391e-03 
 XStrontianite:           9.9856e-01 
-XCa:                     5.8120e-02 
+XCa:                     5.8119e-02 
 XSr:                     9.4188e-01 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
@@ -8049,7 +8051,7 @@ SrCO3 added:             7.2000e+00
 Log Sigma pi:           -9.2457e+00 
 XAragonite:              1.4196e-03 
 XStrontianite:           9.9858e-01 
-XCa:                     5.7375e-02 
+XCa:                     5.7374e-02 
 XSr:                     9.4263e-01 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
@@ -8062,7 +8064,7 @@ SrCO3 added:             7.3000e+00
 Log Sigma pi:           -9.2460e+00 
 XAragonite:              1.4007e-03 
 XStrontianite:           9.9860e-01 
-XCa:                     5.6648e-02 
+XCa:                     5.6647e-02 
 XSr:                     9.4335e-01 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
@@ -8088,7 +8090,7 @@ SrCO3 added:             7.5000e+00
 Log Sigma pi:           -9.2466e+00 
 XAragonite:              1.3643e-03 
 XStrontianite:           9.9864e-01 
-XCa:                     5.5249e-02 
+XCa:                     5.5248e-02 
 XSr:                     9.4475e-01 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
@@ -8114,7 +8116,7 @@ SrCO3 added:             7.7000e+00
 Log Sigma pi:           -9.2472e+00 
 XAragonite:              1.3298e-03 
 XStrontianite:           9.9867e-01 
-XCa:                     5.3917e-02 
+XCa:                     5.3916e-02 
 XSr:                     9.4608e-01 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
@@ -8125,9 +8127,9 @@ Simulation number:                6
 Reaction step number:            78 
 SrCO3 added:             7.8000e+00 
 Log Sigma pi:           -9.2475e+00 
-XAragonite:              1.3132e-03 
+XAragonite:              1.3131e-03 
 XStrontianite:           9.9869e-01 
-XCa:                     5.3275e-02 
+XCa:                     5.3274e-02 
 XSr:                     9.4673e-01 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
@@ -8140,7 +8142,7 @@ SrCO3 added:             7.9000e+00
 Log Sigma pi:           -9.2478e+00 
 XAragonite:              1.2969e-03 
 XStrontianite:           9.9870e-01 
-XCa:                     5.2648e-02 
+XCa:                     5.2647e-02 
 XSr:                     9.4735e-01 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
@@ -8154,7 +8156,7 @@ Log Sigma pi:           -9.2481e+00
 XAragonite:              1.2811e-03 
 XStrontianite:           9.9872e-01 
 XCa:                     5.2035e-02 
-XSr:                     9.4796e-01 
+XSr:                     9.4797e-01 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -8166,7 +8168,7 @@ SrCO3 added:             8.1000e+00
 Log Sigma pi:           -9.2484e+00 
 XAragonite:              1.2657e-03 
 XStrontianite:           9.9873e-01 
-XCa:                     5.1437e-02 
+XCa:                     5.1436e-02 
 XSr:                     9.4856e-01 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
@@ -8192,7 +8194,7 @@ SrCO3 added:             8.3000e+00
 Log Sigma pi:           -9.2489e+00 
 XAragonite:              1.2359e-03 
 XStrontianite:           9.9876e-01 
-XCa:                     5.0281e-02 
+XCa:                     5.0280e-02 
 XSr:                     9.4972e-01 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
@@ -8203,9 +8205,9 @@ Simulation number:                6
 Reaction step number:            84 
 SrCO3 added:             8.4000e+00 
 Log Sigma pi:           -9.2491e+00 
-XAragonite:              1.2216e-03 
+XAragonite:              1.2215e-03 
 XStrontianite:           9.9878e-01 
-XCa:                     4.9722e-02 
+XCa:                     4.9721e-02 
 XSr:                     9.5028e-01 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
@@ -8219,7 +8221,7 @@ Log Sigma pi:           -9.2494e+00
 XAragonite:              1.2075e-03 
 XStrontianite:           9.9879e-01 
 XCa:                     4.9175e-02 
-XSr:                     9.5082e-01 
+XSr:                     9.5083e-01 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -8231,7 +8233,7 @@ SrCO3 added:             8.6000e+00
 Log Sigma pi:           -9.2496e+00 
 XAragonite:              1.1938e-03 
 XStrontianite:           9.9881e-01 
-XCa:                     4.8641e-02 
+XCa:                     4.8640e-02 
 XSr:                     9.5136e-01 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
@@ -8283,7 +8285,7 @@ SrCO3 added:                      9
 Log Sigma pi:           -9.2505e+00 
 XAragonite:              1.1419e-03 
 XStrontianite:           9.9886e-01 
-XCa:                     4.6614e-02 
+XCa:                     4.6613e-02 
 XSr:                     9.5339e-01 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
@@ -8296,7 +8298,7 @@ SrCO3 added:             9.1000e+00
 Log Sigma pi:           -9.2507e+00 
 XAragonite:              1.1296e-03 
 XStrontianite:           9.9887e-01 
-XCa:                     4.6133e-02 
+XCa:                     4.6132e-02 
 XSr:                     9.5387e-01 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
@@ -8320,9 +8322,9 @@ Simulation number:                6
 Reaction step number:            93 
 SrCO3 added:             9.3000e+00 
 Log Sigma pi:           -9.2512e+00 
-XAragonite:              1.1059e-03 
+XAragonite:              1.1058e-03 
 XStrontianite:           9.9889e-01 
-XCa:                     4.5201e-02 
+XCa:                     4.5200e-02 
 XSr:                     9.5480e-01 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
@@ -8335,7 +8337,7 @@ SrCO3 added:             9.4000e+00
 Log Sigma pi:           -9.2514e+00 
 XAragonite:              1.0943e-03 
 XStrontianite:           9.9891e-01 
-XCa:                     4.4749e-02 
+XCa:                     4.4748e-02 
 XSr:                     9.5525e-01 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
@@ -8346,9 +8348,9 @@ Simulation number:                6
 Reaction step number:            95 
 SrCO3 added:             9.5000e+00 
 Log Sigma pi:           -9.2516e+00 
-XAragonite:              1.0831e-03 
+XAragonite:              1.0830e-03 
 XStrontianite:           9.9892e-01 
-XCa:                     4.4306e-02 
+XCa:                     4.4305e-02 
 XSr:                     9.5569e-01 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
@@ -8375,7 +8377,7 @@ Log Sigma pi:           -9.2519e+00
 XAragonite:              1.0612e-03 
 XStrontianite:           9.9894e-01 
 XCa:                     4.3445e-02 
-XSr:                     9.5655e-01 
+XSr:                     9.5656e-01 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -8400,7 +8402,7 @@ SrCO3 added:             9.9000e+00
 Log Sigma pi:           -9.2523e+00 
 XAragonite:              1.0402e-03 
 XStrontianite:           9.9896e-01 
-XCa:                     4.2618e-02 
+XCa:                     4.2617e-02 
 XSr:                     9.5738e-01 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
@@ -8418,7 +8420,3 @@ XSr:                     9.5778e-01
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
--------------------------------
-End of Run after 0.217 Seconds.
--------------------------------
-
diff --git a/ex10.sel b/ex10.sel
index dfc85ca0..4d715b9c 100644
--- a/ex10.sel
+++ b/ex10.sel
@@ -1,621 +1,621 @@
     reaction	  lg_SigmaPi	      X_Arag	    X_Stront	     X_Ca_aq	     X_Sr_aq	   mol_Misc1	   mol_Misc2	    mol_Arag	  mol_Stront	
-  1.0000e-05	 -8.3356e+00	  9.9996e-01	  4.2174e-05	  9.9905e-01	  9.5080e-04	  1.0000e-10	  1.0000e-10	  6.5436e-06	  2.7598e-10	
-  2.0000e-05	 -8.3352e+00	  9.9992e-01	  8.4457e-05	  9.9810e-01	  1.9009e-03	  1.0000e-10	  1.0000e-10	  1.3085e-05	  1.1052e-09	
-  3.0000e-05	 -8.3348e+00	  9.9987e-01	  1.2685e-04	  9.9715e-01	  2.8504e-03	  1.0000e-10	  1.0000e-10	  1.9624e-05	  2.4897e-09	
-  4.0000e-05	 -8.3345e+00	  9.9983e-01	  1.6935e-04	  9.9620e-01	  3.7992e-03	  1.0000e-10	  1.0000e-10	  2.6162e-05	  4.4313e-09	
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+  9.3000e+00	 -9.2512e+00	  1.1058e-03	  9.9889e-01	  4.5200e-02	  9.5480e-01	  1.0000e-10	  1.0000e-10	  1.0291e-02	  9.2953e+00	
+  9.4000e+00	 -9.2514e+00	  1.0943e-03	  9.9891e-01	  4.4748e-02	  9.5525e-01	  1.0000e-10	  1.0000e-10	  1.0293e-02	  9.3953e+00	
+  9.5000e+00	 -9.2516e+00	  1.0830e-03	  9.9892e-01	  4.4305e-02	  9.5569e-01	  1.0000e-10	  1.0000e-10	  1.0295e-02	  9.4953e+00	
   9.6000e+00	 -9.2518e+00	  1.0720e-03	  9.9893e-01	  4.3871e-02	  9.5613e-01	  1.0000e-10	  1.0000e-10	  1.0297e-02	  9.5953e+00	
-  9.7000e+00	 -9.2519e+00	  1.0612e-03	  9.9894e-01	  4.3445e-02	  9.5655e-01	  1.0000e-10	  1.0000e-10	  1.0299e-02	  9.6953e+00	
+  9.7000e+00	 -9.2519e+00	  1.0612e-03	  9.9894e-01	  4.3445e-02	  9.5656e-01	  1.0000e-10	  1.0000e-10	  1.0299e-02	  9.6953e+00	
   9.8000e+00	 -9.2521e+00	  1.0506e-03	  9.9895e-01	  4.3027e-02	  9.5697e-01	  1.0000e-10	  1.0000e-10	  1.0301e-02	  9.7953e+00	
-  9.9000e+00	 -9.2523e+00	  1.0402e-03	  9.9896e-01	  4.2618e-02	  9.5738e-01	  1.0000e-10	  1.0000e-10	  1.0304e-02	  9.8953e+00	
-  1.0000e+01	 -9.2525e+00	  1.0300e-03	  9.9897e-01	  4.2215e-02	  9.5778e-01	  1.0000e-10	  1.0000e-10	  1.0306e-02	  9.9953e+00	
+  9.9000e+00	 -9.2523e+00	  1.0402e-03	  9.9896e-01	  4.2617e-02	  9.5738e-01	  1.0000e-10	  1.0000e-10	  1.0303e-02	  9.8953e+00	
+  1.0000e+01	 -9.2525e+00	  1.0300e-03	  9.9897e-01	  4.2215e-02	  9.5778e-01	  1.0000e-10	  1.0000e-10	  1.0305e-02	  9.9953e+00	
diff --git a/ex11.out b/ex11.out
index 6bb0667a..b95f8075 100644
--- a/ex11.out
+++ b/ex11.out
@@ -59,17 +59,16 @@ Initial solution 0.	CaCl2
 
                                        pH  =   6.995      Charge balance
                                        pe  =  13.632      Equilibrium with O2(g)
-      Specific Conductance (�S/cm,  25�C)  = 152
-                          Density (g/cm�)  =   0.99710
+      Specific Conductance (µS/cm,  25°C)  = 152
+                          Density (g/cm³)  =   0.99710
                                Volume (L)  =   1.00298
+                        Viscosity (mPa s)  =   0.89067
                         Activity of water  =   1.000
                  Ionic strength (mol/kgw)  =   1.800e-03
                        Mass of water (kg)  =   1.000e+00
-                 Total alkalinity (eq/kg)  =   6.950e-20
-                    Total carbon (mol/kg)  =   0.000e+00
-                       Total CO2 (mol/kg)  =   0.000e+00
-                         Temperature (�C)  =  25.00
-                  Electrical balance (eq)  =   4.519e-18
+                 Total alkalinity (eq/kg)  =   2.687e-21
+                         Temperature (°C)  =  25.00
+                  Electrical balance (eq)  =   4.260e-18
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
                                Iterations  =   4
                                   Total H  = 1.110124e+02
@@ -78,16 +77,17 @@ Initial solution 0.	CaCl2
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm�/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
-   H+              1.058e-07   1.012e-07    -6.976    -6.995    -0.019      0.00
-   OH-             1.049e-07   1.000e-07    -6.979    -7.000    -0.021     -4.10
+   H+              1.057e-07   1.012e-07    -6.976    -6.995    -0.019      0.00
+   OH-             1.049e-07   1.001e-07    -6.979    -7.000    -0.021     -4.10
    H2O             5.551e+01   1.000e+00     1.744    -0.000     0.000     18.07
 Ca            6.000e-04
    Ca+2            6.000e-04   4.983e-04    -3.222    -3.302    -0.081    -18.10
-   CaOH+           8.569e-10   8.174e-10    -9.067    -9.088    -0.020     (0)  
+   CaOH+           8.570e-10   8.175e-10    -9.067    -9.087    -0.020     (0)  
 Cl            1.200e-03
    Cl-             1.200e-03   1.144e-03    -2.921    -2.941    -0.021     18.08
+   HCl             3.981e-11   3.988e-11   -10.400   -10.399     0.001     (0)  
 H(0)          0.000e+00
    H2              0.000e+00   0.000e+00   -44.404   -44.404     0.000     28.61
 O(0)          5.351e-04
@@ -118,26 +118,25 @@ Initial solution 1.	Initial solution for column
 
                                        pH  =   6.997      Charge balance
                                        pe  =  13.630      Equilibrium with O2(g)
-      Specific Conductance (�S/cm,  25�C)  = 145
-                          Density (g/cm�)  =   0.99711
+      Specific Conductance (µS/cm,  25°C)  = 145
+                          Density (g/cm³)  =   0.99711
                                Volume (L)  =   1.00301
+                        Viscosity (mPa s)  =   0.89020
                         Activity of water  =   1.000
                  Ionic strength (mol/kgw)  =   1.200e-03
                        Mass of water (kg)  =   1.000e+00
                  Total alkalinity (eq/kg)  =  -9.247e-19
-                    Total carbon (mol/kg)  =   0.000e+00
-                       Total CO2 (mol/kg)  =   0.000e+00
-                         Temperature (�C)  =  25.00
+                         Temperature (°C)  =  25.00
                   Electrical balance (eq)  =  -9.243e-17
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =   3
+                               Iterations  =   3 (7 overall)
                                   Total H  = 1.110124e+02
                                   Total O  = 5.551035e+01
 
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm�/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
    H+              1.045e-07   1.007e-07    -6.981    -6.997    -0.016      0.00
    OH-             1.045e-07   1.005e-07    -6.981    -6.998    -0.017     -4.10
@@ -211,7 +210,7 @@ Reading input data for simulation 3.
 	 reset false
 WARNING: Cell-lengths were read for 1 cells. Last value is used till cell 40.
 WARNING: Dispersivities were read for 1 cells. Last value is used till cell 40.
--------------------------------
-End of Run after 1.969 Seconds.
--------------------------------
+WARNING: 
+Calculating transport: 40 (mobile) cells, 100 shifts, 4 mixruns...
+
 
diff --git a/ex11trn.sel b/ex11trn.sel
index c147c07b..3b0c3ea9 100644
--- a/ex11trn.sel
+++ b/ex11trn.sel
@@ -52,51 +52,51 @@
                   50	  9.689960048286e-04	  1.051253532901e-03	  2.310039951582e-04	  0.000000000000e+00	  1.262500000000e+00	
                   51	  9.549633447245e-04	  1.071800523379e-03	  2.450366552621e-04	  0.000000000000e+00	  1.287500000000e+00	
                   52	  9.356347670799e-04	  1.089900980030e-03	  2.643652329064e-04	  0.000000000000e+00	  1.312500000000e+00	
-                  53	  9.097384638239e-04	  1.105766147280e-03	  2.902615361621e-04	  0.000000000000e+00	  1.337500000000e+00	
-                  54	  8.761960899973e-04	  1.119606249493e-03	  3.238039099883e-04	  0.000000000000e+00	  1.362500000000e+00	
-                  55	  8.344533301406e-04	  1.131625845338e-03	  3.655466698447e-04	  0.000000000000e+00	  1.387500000000e+00	
-                  56	  7.847919650473e-04	  1.142020362046e-03	  4.152080349376e-04	  0.000000000000e+00	  1.412500000000e+00	
-                  57	  7.284538372957e-04	  1.150973656035e-03	  4.715461626889e-04	  3.531139638933e-28	  1.437500000000e+00	
-                  58	  6.674661295228e-04	  1.158656441394e-03	  5.325338704614e-04	  4.216133165437e-26	  1.462500000000e+00	
-                  59	  6.042301758575e-04	  1.165225432017e-03	  5.957698241264e-04	  2.112623923727e-24	  1.487500000000e+00	
-                  60	  5.410707042899e-04	  1.170823053924e-03	  6.589292956936e-04	  9.154192216180e-23	  1.512500000000e+00	
-                  61	  4.799177066703e-04	  1.175577598780e-03	  7.200822933128e-04	  3.514353862126e-21	  1.537500000000e+00	
-                  62	  4.221746364517e-04	  1.179603706072e-03	  7.778253635310e-04	  1.207213751775e-19	  1.562500000000e+00	
-                  63	  3.687296865687e-04	  1.183003078326e-03	  8.312703134136e-04	  3.694071260171e-18	  1.587500000000e+00	
-                  64	  3.200378094464e-04	  1.185865350144e-03	  8.799621905353e-04	  1.035721722426e-16	  1.612500000000e+00	
-                  65	  2.762284431581e-04	  1.188269047043e-03	  9.237715568180e-04	  2.657316482822e-15	  1.637500000000e+00	
-                  66	  2.371960440987e-04	  1.190282583742e-03	  9.628039557569e-04	  6.272120668585e-14	  1.662500000000e+00	
-                  67	  2.026802660674e-04	  1.191965263410e-03	  9.973197311050e-04	  1.404108204584e-12	  1.687500000000e+00	
-                  68	  1.723175379751e-04	  1.193368249525e-03	  1.027682402586e-03	  2.970943174902e-11	  1.712500000000e+00	
-                  69	  1.456986526363e-04	  1.194535490349e-03	  1.054300174205e-03	  5.865691826211e-10	  1.737500000000e+00	
-                  70	  1.223834694922e-04	  1.195504582884e-03	  1.077593516928e-03	  1.150677987307e-08	  1.762500000000e+00	
-                  71	  1.019262303182e-04	  1.196307568531e-03	  1.097657241061e-03	  2.082643004041e-07	  1.787500000000e+00	
-                  72	  8.381480436918e-05	  1.196971656899e-03	  1.109525476379e-03	  3.329859615687e-06	  1.812500000000e+00	
-                  73	  6.668225222814e-05	  1.197519877322e-03	  1.024937206814e-03	  5.419027046984e-05	  1.837500000000e+00	
-                  74	  5.053198367602e-05	  1.197971659937e-03	  7.350507107170e-04	  2.072086527979e-04	  1.862500000000e+00	
-                  75	  3.879701357378e-05	  1.198343349753e-03	  5.356918142764e-04	  3.127555860714e-04	  1.887500000000e+00	
-                  76	  3.007678322702e-05	  1.198648658204e-03	  4.021188008050e-04	  3.839022079816e-04	  1.912500000000e+00	
-                  77	  2.344463549462e-05	  1.198899057198e-03	  3.068522371353e-04	  4.348515636834e-04	  1.937500000000e+00	
-                  78	  1.834047972287e-05	  1.199104120994e-03	  2.366187847883e-04	  4.725203677434e-04	  1.962500000000e+00	
-                  79	  1.438416333564e-05	  1.199271821253e-03	  1.838015689026e-04	  5.009071338802e-04	  1.987500000000e+00	
-                  80	  1.130287552739e-05	  1.199408780438e-03	  1.435541337098e-04	  5.225714953810e-04	  2.012500000000e+00	
-                  81	  8.894854153962e-06	  1.199520488471e-03	  1.125953626029e-04	  5.392548916213e-04	  2.037500000000e+00	
-                  82	  7.008145850693e-06	  1.199611487223e-03	  8.861328634916e-05	  5.521892839000e-04	  2.062500000000e+00	
-                  83	  5.526939767786e-06	  1.199685527006e-03	  6.993373976925e-05	  5.622696602315e-04	  2.087500000000e+00	
-                  84	  4.362237388587e-06	  1.199745698858e-03	  5.532050326413e-05	  5.701586296738e-04	  2.112500000000e+00	
-                  85	  3.445231625545e-06	  1.199794545991e-03	  4.384740221973e-05	  5.763536830775e-04	  2.137500000000e+00	
-                  86	  2.722483623453e-06	  1.199834157394e-03	  3.481279241042e-05	  5.812323619841e-04	  2.162500000000e+00	
-                  87	  2.152343734104e-06	  1.199866246233e-03	  2.768046311988e-05	  5.850835965738e-04	  2.187500000000e+00	
-                  88	  1.702259901960e-06	  1.199892215323e-03	  2.203774543465e-05	  5.881299973329e-04	  2.212500000000e+00	
-                  89	  1.346733078573e-06	  1.199913211686e-03	  1.756522033577e-05	  5.905440232939e-04	  2.237500000000e+00	
-                  90	  1.065752199265e-06	  1.199930171882e-03	  1.401446577203e-05	  5.924598910153e-04	  2.262500000000e+00	
-                  91	  8.435890597541e-07	  1.199943859609e-03	  1.119149963090e-05	  5.939824556558e-04	  2.287500000000e+00	
-                  92	  6.678659094570e-07	  1.199954896813e-03	  8.944331672510e-06	  5.951939012101e-04	  2.312500000000e+00	
-                  93	  5.288312745831e-07	  1.199963789378e-03	  7.153523667569e-06	  5.961588225299e-04	  2.337500000000e+00	
-                  94	  4.187957414297e-07	  1.199970948302e-03	  5.724978920851e-06	  5.969281126697e-04	  2.362500000000e+00	
-                  95	  3.316912256301e-07	  1.199976707113e-03	  4.584400974209e-06	  5.975419539008e-04	  2.387500000000e+00	
-                  96	  2.627259549669e-07	  1.199981336185e-03	  3.673012861141e-06	  5.980321305926e-04	  2.412500000000e+00	
-                  97	  2.081138874062e-07	  1.199985054463e-03	  2.944235324056e-06	  5.984238253949e-04	  2.437500000000e+00	
-                  98	  1.648621779906e-07	  1.199988039067e-03	  2.361099156762e-06	  5.987370193332e-04	  2.462500000000e+00	
-                  99	  1.306040218668e-07	  1.199990433149e-03	  1.894222603771e-06	  5.989875866877e-04	  2.487500000000e+00	
-                 100	  1.034670378707e-07	  1.199992352295e-03	  1.520225735774e-06	  5.991881536137e-04	  2.512500000000e+00	
+                  53	  9.097384638238e-04	  1.105766147280e-03	  2.902615361621e-04	  0.000000000000e+00	  1.337500000000e+00	
+                  54	  8.761960899973e-04	  1.119606249493e-03	  3.238039099884e-04	  0.000000000000e+00	  1.362500000000e+00	
+                  55	  8.344533301405e-04	  1.131625845338e-03	  3.655466698448e-04	  0.000000000000e+00	  1.387500000000e+00	
+                  56	  7.847919650473e-04	  1.142020362046e-03	  4.152080349377e-04	  0.000000000000e+00	  1.412500000000e+00	
+                  57	  7.284538372956e-04	  1.150973656035e-03	  4.715461626890e-04	  3.531139650447e-28	  1.437500000000e+00	
+                  58	  6.674661295227e-04	  1.158656441394e-03	  5.325338704615e-04	  4.216133178628e-26	  1.462500000000e+00	
+                  59	  6.042301758574e-04	  1.165225432017e-03	  5.957698241264e-04	  2.112623929983e-24	  1.487500000000e+00	
+                  60	  5.410707042898e-04	  1.170823053924e-03	  6.589292956936e-04	  9.154192241727e-23	  1.512500000000e+00	
+                  61	  4.799177066702e-04	  1.175577598780e-03	  7.200822933128e-04	  3.514353871319e-21	  1.537500000000e+00	
+                  62	  4.221746364517e-04	  1.179603706072e-03	  7.778253635310e-04	  1.207213754715e-19	  1.562500000000e+00	
+                  63	  3.687296865687e-04	  1.183003078326e-03	  8.312703134136e-04	  3.694071268522e-18	  1.587500000000e+00	
+                  64	  3.200378094464e-04	  1.185865350144e-03	  8.799621905353e-04	  1.035721724574e-16	  1.612500000000e+00	
+                  65	  2.762284431581e-04	  1.188269047043e-03	  9.237715568181e-04	  2.657316487854e-15	  1.637500000000e+00	
+                  66	  2.371960440987e-04	  1.190282583742e-03	  9.628039557569e-04	  6.272120679345e-14	  1.662500000000e+00	
+                  67	  2.026802660674e-04	  1.191965263410e-03	  9.973197311050e-04	  1.404108206719e-12	  1.687500000000e+00	
+                  68	  1.723175379750e-04	  1.193368249525e-03	  1.027682402586e-03	  2.970943178905e-11	  1.712500000000e+00	
+                  69	  1.456986526363e-04	  1.194535490349e-03	  1.054300174205e-03	  5.865691832992e-10	  1.737500000000e+00	
+                  70	  1.223834694922e-04	  1.195504582884e-03	  1.077593516928e-03	  1.150677988409e-08	  1.762500000000e+00	
+                  71	  1.019262303181e-04	  1.196307568531e-03	  1.097657241060e-03	  2.082643005687e-07	  1.787500000000e+00	
+                  72	  8.381480436901e-05	  1.196971656899e-03	  1.109525476375e-03	  3.329859617620e-06	  1.812500000000e+00	
+                  73	  6.668225222763e-05	  1.197519877322e-03	  1.024937206780e-03	  5.419027048699e-05	  1.837500000000e+00	
+                  74	  5.053198367588e-05	  1.197971659937e-03	  7.350507107017e-04	  2.072086528056e-04	  1.862500000000e+00	
+                  75	  3.879701357384e-05	  1.198343349753e-03	  5.356918142740e-04	  3.127555860725e-04	  1.887500000000e+00	
+                  76	  3.007678322714e-05	  1.198648658204e-03	  4.021188008075e-04	  3.839022079803e-04	  1.912500000000e+00	
+                  77	  2.344463549477e-05	  1.198899057198e-03	  3.068522371398e-04	  4.348515636811e-04	  1.937500000000e+00	
+                  78	  1.834047972303e-05	  1.199104120994e-03	  2.366187847935e-04	  4.725203677407e-04	  1.962500000000e+00	
+                  79	  1.438416333579e-05	  1.199271821253e-03	  1.838015689079e-04	  5.009071338775e-04	  1.987500000000e+00	
+                  80	  1.130287552752e-05	  1.199408780438e-03	  1.435541337147e-04	  5.225714953785e-04	  2.012500000000e+00	
+                  81	  8.894854154079e-06	  1.199520488471e-03	  1.125953626074e-04	  5.392548916190e-04	  2.037500000000e+00	
+                  82	  7.008145850795e-06	  1.199611487223e-03	  8.861328635320e-05	  5.521892838979e-04	  2.062500000000e+00	
+                  83	  5.526939767874e-06	  1.199685527006e-03	  6.993373977280e-05	  5.622696602297e-04	  2.087500000000e+00	
+                  84	  4.362237388662e-06	  1.199745698858e-03	  5.532050326723e-05	  5.701586296722e-04	  2.112500000000e+00	
+                  85	  3.445231625609e-06	  1.199794545991e-03	  4.384740222240e-05	  5.763536830762e-04	  2.137500000000e+00	
+                  86	  2.722483623507e-06	  1.199834157394e-03	  3.481279241271e-05	  5.812323619830e-04	  2.162500000000e+00	
+                  87	  2.152343734149e-06	  1.199866246233e-03	  2.768046312183e-05	  5.850835965728e-04	  2.187500000000e+00	
+                  88	  1.702259901998e-06	  1.199892215323e-03	  2.203774543631e-05	  5.881299973321e-04	  2.212500000000e+00	
+                  89	  1.346733078605e-06	  1.199913211686e-03	  1.756522033718e-05	  5.905440232932e-04	  2.237500000000e+00	
+                  90	  1.065752199291e-06	  1.199930171882e-03	  1.401446577322e-05	  5.924598910147e-04	  2.262500000000e+00	
+                  91	  8.435890597760e-07	  1.199943859609e-03	  1.119149963190e-05	  5.939824556553e-04	  2.287500000000e+00	
+                  92	  6.678659094751e-07	  1.199954896813e-03	  8.944331673348e-06	  5.951939012097e-04	  2.312500000000e+00	
+                  93	  5.288312745980e-07	  1.199963789378e-03	  7.153523668271e-06	  5.961588225295e-04	  2.337500000000e+00	
+                  94	  4.187957414419e-07	  1.199970948302e-03	  5.724978921438e-06	  5.969281126694e-04	  2.362500000000e+00	
+                  95	  3.316912256402e-07	  1.199976707113e-03	  4.584400974699e-06	  5.975419539006e-04	  2.387500000000e+00	
+                  96	  2.627259549752e-07	  1.199981336185e-03	  3.673012861550e-06	  5.980321305924e-04	  2.412500000000e+00	
+                  97	  2.081138874130e-07	  1.199985054463e-03	  2.944235324396e-06	  5.984238253947e-04	  2.437500000000e+00	
+                  98	  1.648621779962e-07	  1.199988039067e-03	  2.361099157045e-06	  5.987370193330e-04	  2.462500000000e+00	
+                  99	  1.306040218714e-07	  1.199990433149e-03	  1.894222604006e-06	  5.989875866876e-04	  2.487500000000e+00	
+                 100	  1.034670378744e-07	  1.199992352295e-03	  1.520225735969e-06	  5.991881536136e-04	  2.512500000000e+00	
diff --git a/ex12.out b/ex12.out
index cdc1e3be..b7047e21 100644
--- a/ex12.out
+++ b/ex12.out
@@ -52,7 +52,11 @@ Reading input data for simulation 1.
 	   reset   false
 WARNING: Cell-lengths were read for 1 cells. Last value is used till cell 60.
 WARNING: Dispersivities were read for 1 cells. Last value is used till cell 60.
--------------------------------
-End of Run after 0.695 Seconds.
--------------------------------
+WARNING: 
+Calculating transport: 60 (mobile) cells, 60 shifts, 0 mixruns...
+
+
+WARNING: 
+Calculating transport: 60 (mobile) cells, 1 shifts, 122 mixruns...
+
 
diff --git a/ex12.sel b/ex12.sel
index ef0cd86c..3aeab6d2 100644
--- a/ex12.sel
+++ b/ex12.sel
@@ -2,7 +2,8 @@
                  -99	  2.400000000000e+01	  2.400000000000e+01	  0.000000000000e+00	  2.400000000000e+01	
                  -99	  2.400000000000e+01	  2.400000000000e+01	  0.000000000000e+00	  2.400000000000e+01	
                  -99	  2.400000000000e+01	  2.400000000000e+01	  0.000000000000e+00	  2.400000000000e+01	
-            0.166667	  0.000000000000e+00	  0.000000000000e+00	  2.400000000000e+01	  0.000000000000e+00	
+                   0	  2.400000000000e+01	  2.400000000001e+01	  0.000000000000e+00	  2.400000000001e+01	
+            0.166666	  0.000000000000e+00	  0.000000000000e+00	  2.400000000000e+01	  0.000000000000e+00	
             0.499999	  0.000000000000e+00	  0.000000000000e+00	  2.400000000000e+01	  0.000000000000e+00	
             0.833333	  0.000000000000e+00	  0.000000000000e+00	  2.400000000000e+01	  0.000000000000e+00	
              1.16667	  0.000000000000e+00	  0.000000000000e+00	  2.400000000000e+01	  0.000000000000e+00	
@@ -62,63 +63,64 @@
              19.1666	  2.400000000000e+01	  2.400000000000e+01	  0.000000000000e+00	  2.400000000000e+01	
                 19.5	  2.400000000000e+01	  2.400000000000e+01	  0.000000000000e+00	  2.400000000000e+01	
              19.8333	  2.400000000000e+01	  2.400000000000e+01	  0.000000000000e+00	  2.400000000000e+01	
-            0.166667	  2.173421535788e+01	  2.173403615954e+01	  2.265963837557e+00	  2.269804797034e+01	
-            0.499999	  1.732877881413e+01	  1.732819001088e+01	  6.671809981458e+00	  2.011807085414e+01	
-            0.833333	  1.328084086748e+01	  1.327978568454e+01	  1.072021430460e+01	  1.760856603206e+01	
-             1.16667	  9.764795286473e+00	  9.763307030582e+00	  1.423669295686e+01	  1.521227157408e+01	
-                 1.5	  6.876991640216e+00	  6.875215357905e+00	  1.712478462910e+01	  1.296595961052e+01	
-             1.83333	  4.633455928133e+00	  4.631602980051e+00	  1.936839700749e+01	  1.089879733964e+01	
-             2.16666	  2.983966658034e+00	  2.982242889567e+00	  2.101775709912e+01	  9.031344427786e+00	
-                 2.5	  1.835677067050e+00	  1.834226374342e+00	  2.216577361582e+01	  7.375229710913e+00	
-             2.83333	  1.078314727713e+00	  1.077198297068e+00	  2.292280169465e+01	  5.933476222847e+00	
-             3.16666	  6.047305557783e-01	  6.039382767880e-01	  2.339606171644e+01	  4.701379781822e+00	
-                 3.5	  3.237709470080e-01	  3.232490525611e-01	  2.367675094204e+01	  3.667800399955e+00	
-             3.83333	  1.655104664086e-01	  1.651896627990e-01	  2.383481033299e+01	  2.816701882845e+00	
-             4.16666	  8.080257204240e-02	  8.061777229689e-02	  2.391938222449e+01	  2.128773573946e+00	
-                 4.5	  3.768568646672e-02	  3.758557520644e-02	  2.396241442239e+01	  1.582986272154e+00	
-             4.83333	  1.679767756894e-02	  1.674652868444e-02	  2.398325346955e+01	  1.157966472263e+00	
-             5.16666	  7.158752063679e-03	  7.134045500715e-03	  2.399286595323e+01	  8.331126368302e-01	
-             5.49999	  2.918449214332e-03	  2.907143229927e-03	  2.399709285587e+01	  5.894176946330e-01	
-             5.83333	  1.138722696040e-03	  1.133812460274e-03	  2.399886618691e+01	  4.099979928623e-01	
-             6.16666	  4.254688736287e-04	  4.234417524551e-04	  2.399957655782e+01	  2.803568840130e-01	
-             6.49999	  1.523139982618e-04	  1.515173752161e-04	  2.399984848234e+01	  1.884293356575e-01	
-             6.83333	  5.227267557720e-05	  5.197429168579e-05	  2.399994802552e+01	  1.244625136586e-01	
-             7.16666	  1.720732480116e-05	  1.710067686693e-05	  2.399998289920e+01	  8.078763518550e-02	
-             7.49999	  5.436192373459e-06	  5.399780020706e-06	  2.399999460014e+01	  5.153271367857e-02	
-             7.83333	  1.649130959657e-06	  1.637243353841e-06	  2.399999836271e+01	  3.231654723820e-02	
-             8.16666	  4.806491381349e-07	  4.769347036498e-07	  2.399999952304e+01	  1.995365519989e-02	
-             8.49999	  1.346725366297e-07	  1.335606226384e-07	  2.399999986642e+01	  1.218958904341e-02	
-             8.83332	  3.634765898121e-08	  3.602792250397e-08	  2.399999996396e+01	  7.477287156792e-03	
-             9.16666	  9.688623034758e-09	  9.597781456108e-09	  2.399999999040e+01	  4.798487471579e-03	
-             9.49999	  3.521368975345e-09	  3.486221174468e-09	  2.399999999651e+01	  3.529761278079e-03	
-             9.83332	  5.266906600210e-09	  5.215747970437e-09	  2.399999999478e+01	  3.350250042338e-03	
-             10.1667	  1.826871464229e-08	  1.810246493761e-08	  2.399999998189e+01	  4.187235209478e-03	
-                10.5	  6.734356349056e-08	  6.676736728795e-08	  2.399999993323e+01	  6.195716015130e-03	
-             10.8333	  2.402639314420e-07	  2.383343475316e-07	  2.399999976165e+01	  9.768664014259e-03	
-             11.1667	  8.242843018529e-07	  8.180891310040e-07	  2.399999918189e+01	  1.557505013667e-02	
-                11.5	  2.716922549622e-06	  2.697877300163e-06	  2.399999730209e+01	  2.462264894765e-02	
-             11.8333	  8.598959192629e-06	  8.542946913445e-06	  2.399999145700e+01	  3.834165440595e-02	
-             12.1667	  2.611819663843e-05	  2.596074280433e-05	  2.399997403917e+01	  5.868305693760e-02	
-                12.5	  7.608967015818e-05	  7.566701745557e-05	  2.399992433285e+01	  8.822247450201e-02	
-             12.8333	  2.124941138159e-04	  2.114118449108e-04	  2.399978858796e+01	  1.302558794738e-01	
-             13.1667	  5.685367828663e-04	  5.658959587642e-04	  2.399943410375e+01	  1.888688939345e-01	
-                13.5	  1.456506511045e-03	  1.450373187812e-03	  2.399854962640e+01	  2.689568433456e-01	
-             13.8333	  3.570772369452e-03	  3.557230846941e-03	  2.399644276858e+01	  3.761696764504e-01	
-             14.1667	  8.372702446682e-03	  8.344318209058e-03	  2.399165568100e+01	  5.167554989993e-01	
-                14.5	  1.876668623423e-02	  1.871028306249e-02	  2.398128971588e+01	  6.972801618698e-01	
-             14.8333	  4.018855158439e-02	  4.008246069508e-02	  2.395991753791e+01	  9.242091443387e-01	
-             15.1667	  8.218587185627e-02	  8.199729506133e-02	  2.391800270314e+01	  1.203352315083e+00	
-                15.5	  1.604262488969e-01	  1.601100284707e-01	  2.383988996926e+01	  1.539191520809e+00	
-             15.8333	  2.987859018573e-01	  2.982865097082e-01	  2.370171348750e+01	  1.934133647612e+00	
-             16.1667	  5.307585250720e-01	  5.300169112920e-01	  2.346998308535e+01	  2.387754908519e+00	
-                16.5	  8.989956902916e-01	  8.979611508040e-01	  2.310203884529e+01	  2.896121734266e+00	
-             16.8333	  1.451582042996e+00	  1.450226361448e+00	  2.254977363415e+01	  3.451285434102e+00	
-             17.1666	  2.233972730862e+00	  2.232300602870e+00	  2.176769939235e+01	  4.041047732562e+00	
-                17.5	  3.276610346604e+00	  3.274658958326e+00	  2.072534103672e+01	  4.649079608378e+00	
-             17.8333	  4.580032365347e+00	  4.577856581111e+00	  1.942214341403e+01	  5.255445898757e+00	
-             18.1666	  6.101263069883e+00	  6.098911107791e+00	  1.790108888776e+01	  5.837544906627e+00	
-                18.5	  7.746550873541e+00	  7.744044086572e+00	  1.625595590971e+01	  6.371420572385e+00	
-             18.8333	  9.375124349924e+00	  9.372456106626e+00	  1.462754389062e+01	  6.833351769771e+00	
-             19.1666	  1.081616435699e+01	  1.081332243662e+01	  1.318667756165e+01	  7.201577340318e+00	
-                19.5	  1.189711477283e+01	  1.189411416970e+01	  1.210588582945e+01	  7.457984760712e+00	
-             19.8333	  1.247718192302e+01	  1.247408415260e+01	  1.152591584705e+01	  7.589581188890e+00	
+                   0	  2.400000000000e+01	  2.400000000001e+01	  0.000000000000e+00	  2.400000000001e+01	
+            0.166666	  2.173421535788e+01	  2.173403615953e+01	  2.265963837555e+00	  2.269804797033e+01	
+            0.499999	  1.732877881413e+01	  1.732819001088e+01	  6.671809981450e+00	  2.011807085413e+01	
+            0.833333	  1.328084086748e+01	  1.327978568454e+01	  1.072021430459e+01	  1.760856603205e+01	
+             1.16667	  9.764795286473e+00	  9.763307030588e+00	  1.423669295684e+01	  1.521227157407e+01	
+                 1.5	  6.876991640216e+00	  6.875215357914e+00	  1.712478462909e+01	  1.296595961052e+01	
+             1.83333	  4.633455928133e+00	  4.631602980060e+00	  1.936839700748e+01	  1.089879733963e+01	
+             2.16666	  2.983966658034e+00	  2.982242889576e+00	  2.101775709911e+01	  9.031344427785e+00	
+                 2.5	  1.835677067050e+00	  1.834226374349e+00	  2.216577361581e+01	  7.375229710913e+00	
+             2.83333	  1.078314727713e+00	  1.077198297073e+00	  2.292280169465e+01	  5.933476222847e+00	
+             3.16666	  6.047305557783e-01	  6.039382767912e-01	  2.339606171644e+01	  4.701379781822e+00	
+                 3.5	  3.237709470080e-01	  3.232490525631e-01	  2.367675094204e+01	  3.667800399955e+00	
+             3.83333	  1.655104664086e-01	  1.651896628001e-01	  2.383481033299e+01	  2.816701882845e+00	
+             4.16666	  8.080257204240e-02	  8.061777229747e-02	  2.391938222449e+01	  2.128773573946e+00	
+                 4.5	  3.768568646672e-02	  3.758557520673e-02	  2.396241442239e+01	  1.582986272154e+00	
+             4.83333	  1.679767756894e-02	  1.674652868457e-02	  2.398325346955e+01	  1.157966472263e+00	
+             5.16666	  7.158752063679e-03	  7.134045500772e-03	  2.399286595323e+01	  8.331126368302e-01	
+             5.49999	  2.918449214332e-03	  2.907143229950e-03	  2.399709285587e+01	  5.894176946330e-01	
+             5.83333	  1.138722696040e-03	  1.133812460283e-03	  2.399886618691e+01	  4.099979928623e-01	
+             6.16666	  4.254688736287e-04	  4.234417524586e-04	  2.399957655782e+01	  2.803568840130e-01	
+             6.49999	  1.523139982618e-04	  1.515173752174e-04	  2.399984848234e+01	  1.884293356575e-01	
+             6.83333	  5.227267557720e-05	  5.197429168621e-05	  2.399994802552e+01	  1.244625136586e-01	
+             7.16666	  1.720732480116e-05	  1.710067686707e-05	  2.399998289920e+01	  8.078763518550e-02	
+             7.49999	  5.436192373459e-06	  5.399780020750e-06	  2.399999460014e+01	  5.153271367857e-02	
+             7.83333	  1.649130959657e-06	  1.637243353855e-06	  2.399999836271e+01	  3.231654723820e-02	
+             8.16666	  4.806491381349e-07	  4.769347036536e-07	  2.399999952304e+01	  1.995365519989e-02	
+             8.49999	  1.346725366297e-07	  1.335606226395e-07	  2.399999986642e+01	  1.218958904341e-02	
+             8.83332	  3.634765898121e-08	  3.602792250425e-08	  2.399999996396e+01	  7.477287156792e-03	
+             9.16666	  9.688623034758e-09	  9.597781456181e-09	  2.399999999040e+01	  4.798487471579e-03	
+             9.49999	  3.521368975345e-09	  3.486221174492e-09	  2.399999999651e+01	  3.529761278079e-03	
+             9.83332	  5.266906600210e-09	  5.215747970469e-09	  2.399999999478e+01	  3.350250042338e-03	
+             10.1667	  1.826871464229e-08	  1.810246493771e-08	  2.399999998189e+01	  4.187235209478e-03	
+                10.5	  6.734356349056e-08	  6.676736728834e-08	  2.399999993323e+01	  6.195716015130e-03	
+             10.8333	  2.402639314420e-07	  2.383343475330e-07	  2.399999976165e+01	  9.768664014259e-03	
+             11.1667	  8.242843018529e-07	  8.180891310089e-07	  2.399999918189e+01	  1.557505013667e-02	
+                11.5	  2.716922549622e-06	  2.697877300180e-06	  2.399999730209e+01	  2.462264894765e-02	
+             11.8333	  8.598959192629e-06	  8.542946913497e-06	  2.399999145700e+01	  3.834165440595e-02	
+             12.1667	  2.611819663843e-05	  2.596074280449e-05	  2.399997403917e+01	  5.868305693760e-02	
+                12.5	  7.608967015818e-05	  7.566701745603e-05	  2.399992433285e+01	  8.822247450201e-02	
+             12.8333	  2.124941138159e-04	  2.114118449121e-04	  2.399978858796e+01	  1.302558794738e-01	
+             13.1667	  5.685367828663e-04	  5.658959587677e-04	  2.399943410375e+01	  1.888688939345e-01	
+                13.5	  1.456506511045e-03	  1.450373187820e-03	  2.399854962640e+01	  2.689568433456e-01	
+             13.8333	  3.570772369452e-03	  3.557230846963e-03	  2.399644276858e+01	  3.761696764504e-01	
+             14.1667	  8.372702446682e-03	  8.344318209107e-03	  2.399165568100e+01	  5.167554989993e-01	
+                14.5	  1.876668623423e-02	  1.871028306260e-02	  2.398128971588e+01	  6.972801618698e-01	
+             14.8333	  4.018855158439e-02	  4.008246069530e-02	  2.395991753791e+01	  9.242091443387e-01	
+             15.1667	  8.218587185627e-02	  8.199729506176e-02	  2.391800270314e+01	  1.203352315083e+00	
+                15.5	  1.604262488969e-01	  1.601100284715e-01	  2.383988996926e+01	  1.539191520809e+00	
+             15.8333	  2.987859018573e-01	  2.982865097096e-01	  2.370171348749e+01	  1.934133647612e+00	
+             16.1667	  5.307585250720e-01	  5.300169112942e-01	  2.346998308535e+01	  2.387754908519e+00	
+                16.5	  8.989956902916e-01	  8.979611508073e-01	  2.310203884528e+01	  2.896121734266e+00	
+             16.8333	  1.451582042996e+00	  1.450226361452e+00	  2.254977363414e+01	  3.451285434102e+00	
+             17.1666	  2.233972730862e+00	  2.232300602876e+00	  2.176769939234e+01	  4.041047732562e+00	
+                17.5	  3.276610346604e+00	  3.274658958333e+00	  2.072534103671e+01	  4.649079608378e+00	
+             17.8333	  4.580032365347e+00	  4.577856581120e+00	  1.942214341402e+01	  5.255445898757e+00	
+             18.1666	  6.101263069883e+00	  6.098911107801e+00	  1.790108888776e+01	  5.837544906627e+00	
+                18.5	  7.746550873541e+00	  7.744044086582e+00	  1.625595590970e+01	  6.371420572386e+00	
+             18.8333	  9.375124349924e+00	  9.372456106636e+00	  1.462754389061e+01	  6.833351769771e+00	
+             19.1666	  1.081616435699e+01	  1.081332243663e+01	  1.318667756164e+01	  7.201577340319e+00	
+                19.5	  1.189711477283e+01	  1.189411416971e+01	  1.210588582944e+01	  7.457984760712e+00	
+             19.8333	  1.247718192302e+01	  1.247408415261e+01	  1.152591584704e+01	  7.589581188890e+00	
diff --git a/ex12a.out b/ex12a.out
index c01b5c9d..a208c7c7 100644
--- a/ex12a.out
+++ b/ex12a.out
@@ -113,6 +113,10 @@ WARNING: Dispersivities were read for 1 cells. Last value is used till cell 20.
 	  2060 erfc = b * (a1 + b * (a2 + b * (a3 + b * (a4 + b * a5)))) * EXP(-(z * z))
 	  2080 RETURN
 	END
+WARNING: 
+Calculating transport: 20 (mobile) cells, 1 shifts, 14 mixruns...
+
+
 	SELECTED_OUTPUT
 	   active        false     # See also PRINT; selected_output false
 	SOLUTION 1-57   24.0 mM KNO3
@@ -134,6 +138,10 @@ WARNING: Cell-lengths were read for 1 cells. Last value is used till cell 60.
 WARNING: No dispersivities were read; disp = 0 assumed.
 	   active        true      # See also PRINT; selected_output false
 	END
+WARNING: 
+Calculating transport: 60 (mobile) cells, 1 shifts, 122 mixruns...
+
+
 	SOLUTION                    # Initial solution calculation for pure water
 	PRINT
 	   reset      false        # Initial solution calculation not printed
@@ -164,7 +172,3 @@ WARNING: No dispersivities were read; disp = 0 assumed.
   7.5000e+00   1.0547e-05   1.2626e-06  -3.9008e-08  -2.6645e-09 
   8.5000e+00   3.8231e-06   2.9867e-07  -2.2212e-09  -8.8983e-11 
 
--------------------------------
-End of Run after 0.619 Seconds.
--------------------------------
-
diff --git a/ex12a.sel b/ex12a.sel
index 9a045c61..737186d3 100644
--- a/ex12a.sel
+++ b/ex12a.sel
@@ -1,4 +1,5 @@
               dist_x	                temp	             Na_mmol	              K_mmol	             Cl_mmol	            error_Cl	            error_Na	
+                   0	  2.400000000000e+01	  2.400000000001e+01	  0.000000000000e+00	  2.400000000001e+01	
                  0.5	  0.000000000000e+00	  0.000000000000e+00	  2.400000000010e+01	  0.000000000000e+00	
                  1.5	  0.000000000000e+00	  0.000000000000e+00	  2.400000000010e+01	  0.000000000000e+00	
                  2.5	  0.000000000000e+00	  0.000000000000e+00	  2.400000000010e+01	  0.000000000000e+00	
@@ -19,26 +20,27 @@
                 17.5	  0.000000000000e+00	  0.000000000000e+00	  2.400000000010e+01	  0.000000000000e+00	
                 18.5	  0.000000000000e+00	  0.000000000000e+00	  2.400000000010e+01	  0.000000000000e+00	
                 19.5	  2.400000000000e+01	  2.400000000000e+01	  0.000000000000e+00	  2.400000000000e+01	
-                 0.5	  1.686181418415e+01	  1.686133609178e+01	  7.138663899864e+00	  2.011377529321e+01	  4.381717835986e-06	  5.068336357331e-04	
-                 1.5	  6.421492325960e+00	  6.419558988183e+00	  1.758044099843e+01	  1.294968671941e+01	  1.730376475377e-05	  5.127073405375e-04	
-                 2.5	  1.759908541854e+00	  1.758534659754e+00	  2.224146533045e+01	  7.342808261289e+00	  3.561257293184e-05	  9.186006161569e-05	
-                 3.5	  3.571924631562e-01	  3.567054178249e-01	  2.364329457694e+01	  3.623408283677e+00	  4.959925524361e-05	 -3.682506955192e-05	
-                 4.5	  5.490209781371e-02	  5.479279662390e-02	  2.394520720114e+01	  1.538555967128e+00	  5.006313596799e-05	 -1.968447681390e-05	
-                 5.5	  6.484238380348e-03	  6.467124486967e-03	  2.399353287476e+01	  5.556625533108e-01	  3.820767165765e-05	 -4.051252484583e-06	
-                 6.5	  5.926340095484e-04	  5.906785140003e-04	  2.399940932133e+01	  1.684990632467e-01	  2.262672987214e-05	 -4.873052767750e-07	
-                 7.5	  4.190926756604e-05	  4.174299654809e-05	  2.399995825704e+01	  4.224784404202e-02	  1.054699173426e-05	 -3.900783491533e-08	
-                 8.5	  2.276345750780e-06	  2.265781717003e-06	  2.399999773430e+01	  8.664946370890e-03	  3.823149392512e-06	 -2.221207693054e-09	
-                 9.5	  1.396593677778e-07	  1.389123928270e-07	  2.399999986118e+01	  2.055609847092e-03	
-                10.5	  1.138869021831e-06	  1.133447609647e-06	  2.399999886664e+01	  4.374443607422e-03	
-                11.5	  2.090811414205e-05	  2.082226931291e-05	  2.399997917780e+01	  2.044715368546e-02	
-                12.5	  2.951795282278e-04	  2.941575641991e-04	  2.399970584241e+01	  7.995922685932e-02	
-                13.5	  3.221164570742e-03	  3.212049565180e-03	  2.399678795014e+01	  2.567109777338e-01	
-                14.5	  2.715473190226e-02	  2.709461903664e-02	  2.397290538002e+01	  6.850286499837e-01	
-                15.5	  1.753541123879e-01	  1.750694114102e-01	  2.382493058642e+01	  1.533872870595e+00	
-                16.5	  8.525032220200e-01	  8.515834471021e-01	  2.314841654903e+01	  2.902126148036e+00	
-                17.5	  3.032149931402e+00	  3.030261194913e+00	  2.096973880001e+01	  4.663139220088e+00	
-                18.5	  7.550952821146e+00	  7.548456392614e+00	  1.645154360353e+01	  6.385483516912e+00	
-                19.5	  1.235834674495e+01	  1.235529368930e+01	  1.164470631042e+01	  7.468268986450e+00	
+                   0	  2.400000000000e+01	  2.400000000001e+01	  0.000000000000e+00	  2.400000000001e+01	 -2.401100845928e-11	 -2.401057130896e-11	
+                 0.5	  1.686181418415e+01	  1.686133609178e+01	  7.138663899854e+00	  2.011377529319e+01	  4.381717848272e-06	  5.068336357383e-04	
+                 1.5	  6.421492325960e+00	  6.419558988193e+00	  1.758044099841e+01	  1.294968671941e+01	  1.730376475858e-05	  5.127073405275e-04	
+                 2.5	  1.759908541854e+00	  1.758534659760e+00	  2.224146533044e+01	  7.342808261289e+00	  3.561257293223e-05	  9.186006160917e-05	
+                 3.5	  3.571924631562e-01	  3.567054178267e-01	  2.364329457694e+01	  3.623408283677e+00	  4.959925524357e-05	 -3.682506955372e-05	
+                 4.5	  5.490209781371e-02	  5.479279662420e-02	  2.394520720114e+01	  1.538555967128e+00	  5.006313596798e-05	 -1.968447681420e-05	
+                 5.5	  6.484238380348e-03	  6.467124487003e-03	  2.399353287476e+01	  5.556625533108e-01	  3.820767165765e-05	 -4.051252484619e-06	
+                 6.5	  5.926340095484e-04	  5.906785140034e-04	  2.399940932133e+01	  1.684990632467e-01	  2.262672987214e-05	 -4.873052767781e-07	
+                 7.5	  4.190926756604e-05	  4.174299654829e-05	  2.399995825704e+01	  4.224784404202e-02	  1.054699173426e-05	 -3.900783491554e-08	
+                 8.5	  2.276345750780e-06	  2.265781717013e-06	  2.399999773430e+01	  8.664946370890e-03	  3.823149392512e-06	 -2.221207693064e-09	
+                 9.5	  1.396593677778e-07	  1.389123928276e-07	  2.399999986118e+01	  2.055609847092e-03	
+                10.5	  1.138869021831e-06	  1.133447609651e-06	  2.399999886664e+01	  4.374443607422e-03	
+                11.5	  2.090811414205e-05	  2.082226931298e-05	  2.399997917780e+01	  2.044715368546e-02	
+                12.5	  2.951795282278e-04	  2.941575642002e-04	  2.399970584241e+01	  7.995922685932e-02	
+                13.5	  3.221164570742e-03	  3.212049565193e-03	  2.399678795014e+01	  2.567109777338e-01	
+                14.5	  2.715473190226e-02	  2.709461903675e-02	  2.397290538002e+01	  6.850286499837e-01	
+                15.5	  1.753541123879e-01	  1.750694114109e-01	  2.382493058642e+01	  1.533872870595e+00	
+                16.5	  8.525032220200e-01	  8.515834471049e-01	  2.314841654903e+01	  2.902126148036e+00	
+                17.5	  3.032149931402e+00	  3.030261194920e+00	  2.096973880000e+01	  4.663139220088e+00	
+                18.5	  7.550952821146e+00	  7.548456392624e+00	  1.645154360352e+01	  6.385483516912e+00	
+                19.5	  1.235834674495e+01	  1.235529368931e+01	  1.164470631041e+01	  7.468268986451e+00	
             0.166667	  0.000000000000e+00	  0.000000000000e+00	  2.400000000000e+01	  0.000000000000e+00	
                  0.5	  0.000000000000e+00	  0.000000000000e+00	  2.400000000000e+01	  0.000000000000e+00	
             0.833333	  0.000000000000e+00	  0.000000000000e+00	  2.400000000000e+01	  0.000000000000e+00	
@@ -99,64 +101,64 @@
              19.1667	  2.400000000000e+01	  2.400000000000e+01	  0.000000000000e+00	  2.400000000000e+01	
                 19.5	  2.400000000000e+01	  2.400000000000e+01	  0.000000000000e+00	  2.400000000000e+01	
              19.8333	  2.400000000000e+01	  2.400000000000e+01	  0.000000000000e+00	  2.400000000000e+01	
-            0.166667	  2.173421305916e+01	  2.173403386064e+01	  2.265966136455e+00	  2.269804666232e+01	
-                 0.5	  1.732877230198e+01	  1.732818349807e+01	  6.671816494274e+00	  2.011806700220e+01	  9.000883903140e-08	  3.998622944698e-05	
-            0.833333	  1.328083118787e+01	  1.327977600374e+01	  1.072022398540e+01	  1.760855984597e+01	
-             1.16667	  9.764783869793e+00	  9.763295612550e+00	  1.423670437489e+01	  1.521226338239e+01	
-                 1.5	  6.876979954453e+00	  6.875203671268e+00	  1.712479631574e+01	  1.296594983171e+01	  1.040652460309e-06	  5.706265745225e-05	
-             1.83333	  4.633445178532e+00	  4.631592230621e+00	  1.936840775692e+01	  1.089878644682e+01	
-             2.16667	  2.983957613764e+00	  2.982233846709e+00	  2.101776614198e+01	  9.031332911156e+00	
-                 2.5	  1.835670035272e+00	  1.834219344978e+00	  2.216578064518e+01	  7.375218041926e+00	  3.202792295669e-06	  1.617537639093e-05	
-             2.83333	  1.078309641703e+00	  1.077193213976e+00	  2.292280677774e+01	  5.933464823770e+00	
-             3.16667	  6.047271172834e-01	  6.039348411878e-01	  2.339606515204e+01	  4.701369003158e+00	
-                 3.5	  3.237687663205e-01	  3.232468743662e-01	  2.367675312023e+01	  3.667790507030e+00	  5.217031890564e-06	 -3.366526093211e-06	
-             3.83333	  1.655091653734e-01	  1.651883636801e-01	  2.383481163211e+01	  2.816693051605e+00	
-             4.16667	  8.080184009388e-02	  8.061704168636e-02	  2.391938295510e+01	  2.128765894912e+00	
-                 4.5	  3.768529738011e-02	  3.758518697799e-02	  2.396241481061e+01	  1.582979760725e+00	  5.639342371778e-06	 -2.476867167992e-06	
-             4.83333	  1.679748179371e-02	  1.674633341890e-02	  2.398325366481e+01	  1.157961083143e+00	
-             5.16667	  7.158658672534e-03	  7.133952391592e-03	  2.399286604633e+01	  8.331082803358e-01	
-                 5.5	  2.918406916536e-03	  2.907101078191e-03	  2.399709289802e+01	  5.894142528792e-01	  4.455972089243e-06	 -4.912290758068e-07	
-             5.83333	  1.138704483513e-03	  1.133794318814e-03	  2.399886620505e+01	  4.099953343115e-01	
-             6.16667	  4.254614091982e-04	  4.234343206106e-04	  2.399957656525e+01	  2.803548753978e-01	
-                 6.5	  1.523110828883e-04	  1.515144739596e-04	  2.399984848524e+01	  1.884278508359e-01	  2.697942282987e-06	 -4.814123673435e-08	
-             6.83333	  5.227158933236e-05	  5.197321123209e-05	  2.399994802660e+01	  1.244614394111e-01	
-             7.16667	  1.720693831522e-05	  1.710029263492e-05	  2.399998289958e+01	  8.078687428985e-02	
-                 7.5	  5.436060934909e-06	  5.399649415859e-06	  2.399999460027e+01	  5.153218579106e-02	  1.262649985228e-06	 -2.664487783102e-09	
-             7.83333	  1.649088195275e-06	  1.637200882983e-06	  2.399999836275e+01	  3.231618817632e-02	
-             8.16667	  4.806358157844e-07	  4.769214798001e-07	  2.399999952305e+01	  1.995341519605e-02	
-                 8.5	  1.346685590700e-07	  1.335566766303e-07	  2.399999986642e+01	  1.218943044883e-02	  2.986653145740e-07	 -8.898265268152e-11	
-             8.83333	  3.634651793240e-08	  3.602679113519e-08	  2.399999996396e+01	  7.477181955867e-03	
-             9.16667	  9.688299803978e-09	  9.597461159179e-09	  2.399999999040e+01	  4.798414843919e-03	
-                 9.5	  3.521245209155e-09	  3.486098607328e-09	  2.399999999651e+01	  3.529705336617e-03	
-             9.83333	  5.266729325119e-09	  5.215572366246e-09	  2.399999999478e+01	  3.350197792357e-03	
-             10.1667	  1.826814042878e-08	  1.810189577515e-08	  2.399999998189e+01	  4.187174719459e-03	
-                10.5	  6.734157441183e-08	  6.676539459846e-08	  2.399999993322e+01	  6.195634766519e-03	
-             10.8333	  2.402572726136e-07	  2.383277400047e-07	  2.399999976166e+01	  9.768547401637e-03	
-             11.1667	  8.242629300769e-07	  8.180679126515e-07	  2.399999918191e+01	  1.557488011882e-02	
-                11.5	  2.716856871595e-06	  2.697812059715e-06	  2.399999730215e+01	  2.462240289906e-02	
-             11.8333	  8.598766106045e-06	  8.542755015490e-06	  2.399999145719e+01	  3.834130428025e-02	
-             12.1667	  2.611765408526e-05	  2.596020332196e-05	  2.399997403971e+01	  5.868256892109e-02	
-                12.5	  7.608821445992e-05	  7.566556929096e-05	  2.399992433429e+01	  8.822180939210e-02	
-             12.8333	  2.124903882618e-04	  2.114081368778e-04	  2.399978859166e+01	  1.302549940497e-01	
-             13.1667	  5.685276979853e-04	  5.658869124388e-04	  2.399943411280e+01	  1.888677435760e-01	
-                13.5	  1.456485427866e-03	  1.450352184734e-03	  2.399854964740e+01	  2.689553860820e-01	
-             13.8333	  3.570725867122e-03	  3.557184501335e-03	  2.399644281492e+01	  3.761678784768e-01	
-             14.1667	  8.372605102191e-03	  8.344221152514e-03	  2.399165577806e+01	  5.167533414733e-01	
-                14.5	  1.876649314861e-02	  1.871009047197e-02	  2.398128990847e+01	  6.972776485204e-01	
-             14.8333	  4.018818934234e-02	  4.008209924639e-02	  2.395991789936e+01	  9.242063091065e-01	
-             15.1667	  8.218523044497e-02	  8.199665482891e-02	  2.391800334337e+01	  1.203349228727e+00	
-                15.5	  1.604251797020e-01	  1.601089608901e-01	  2.383989103684e+01	  1.539188295218e+00	
-             15.8333	  2.987842293055e-01	  2.982848391773e-01	  2.370171515802e+01	  1.934130436525e+00	
-             16.1667	  5.307560799548e-01	  5.300144684649e-01	  2.346998552818e+01	  2.387751903539e+00	
-                16.5	  8.989923689458e-01	  8.979578317768e-01	  2.310204216431e+01	  2.896119155486e+00	
-             16.8333	  1.451577886835e+00	  1.450222207351e+00	  2.254977778824e+01	  3.451283515303e+00	
-             17.1667	  2.233968006579e+00	  2.232295880171e+00	  2.176770411505e+01	  4.041046701772e+00	
-                17.5	  3.276605594066e+00	  3.274654206819e+00	  2.072534578822e+01	  4.649079665430e+00	
-             17.8333	  4.580028376255e+00	  4.577852592589e+00	  1.942214740255e+01	  5.255447192243e+00	
-             18.1667	  6.101260773083e+00	  6.098908811265e+00	  1.790109118429e+01	  5.837547513121e+00	
-                18.5	  7.746551133352e+00	  7.744044346449e+00	  1.625595564983e+01	  6.371424480908e+00	
-             18.8333	  9.375127722697e+00	  9.372459479182e+00	  1.462754051806e+01	  6.833356874076e+00	
-             19.1667	  1.081617088116e+01	  1.081332896012e+01	  1.318667103815e+01	  7.201583440737e+00	
-                19.5	  1.189712387179e+01	  1.189412326747e+01	  1.210587673168e+01	  7.457991576091e+00	
-             19.8333	  1.247719247117e+01	  1.247409469918e+01	  1.152590530046e+01	  7.589588377779e+00	
+            0.166667	  2.173421305916e+01	  2.173403386064e+01	  2.265966136453e+00	  2.269804666232e+01	
+                 0.5	  1.732877230198e+01	  1.732818349806e+01	  6.671816494266e+00	  2.011806700219e+01	  9.000885020996e-08	  3.998622945188e-05	
+            0.833333	  1.328083118787e+01	  1.327977600374e+01	  1.072022398538e+01	  1.760855984596e+01	
+             1.16667	  9.764783869793e+00	  9.763295612556e+00	  1.423670437487e+01	  1.521226338238e+01	
+                 1.5	  6.876979954453e+00	  6.875203671277e+00	  1.712479631572e+01	  1.296594983170e+01	  1.040652464979e-06	  5.706265744324e-05	
+             1.83333	  4.633445178532e+00	  4.631592230631e+00	  1.936840775690e+01	  1.089878644682e+01	
+             2.16667	  2.983957613764e+00	  2.982233846718e+00	  2.101776614197e+01	  9.031332911154e+00	
+                 2.5	  1.835670035272e+00	  1.834219344985e+00	  2.216578064517e+01	  7.375218041925e+00	  3.202792296072e-06	  1.617537638391e-05	
+             2.83333	  1.078309641703e+00	  1.077193213981e+00	  2.292280677774e+01	  5.933464823770e+00	
+             3.16667	  6.047271172834e-01	  6.039348411910e-01	  2.339606515204e+01	  4.701369003158e+00	
+                 3.5	  3.237687663205e-01	  3.232468743681e-01	  2.367675312023e+01	  3.667790507030e+00	  5.217031890525e-06	 -3.366526095183e-06	
+             3.83333	  1.655091653734e-01	  1.651883636812e-01	  2.383481163211e+01	  2.816693051605e+00	
+             4.16667	  8.080184009388e-02	  8.061704168694e-02	  2.391938295510e+01	  2.128765894912e+00	
+                 4.5	  3.768529738011e-02	  3.758518697828e-02	  2.396241481061e+01	  1.582979760725e+00	  5.639342371762e-06	 -2.476867168276e-06	
+             4.83333	  1.679748179371e-02	  1.674633341903e-02	  2.398325366481e+01	  1.157961083143e+00	
+             5.16667	  7.158658672534e-03	  7.133952391650e-03	  2.399286604633e+01	  8.331082803358e-01	
+                 5.5	  2.918406916536e-03	  2.907101078214e-03	  2.399709289802e+01	  5.894142528792e-01	  4.455972089240e-06	 -4.912290758305e-07	
+             5.83333	  1.138704483513e-03	  1.133794318824e-03	  2.399886620505e+01	  4.099953343115e-01	
+             6.16667	  4.254614091982e-04	  4.234343206141e-04	  2.399957656525e+01	  2.803548753978e-01	
+                 6.5	  1.523110828883e-04	  1.515144739609e-04	  2.399984848524e+01	  1.884278508359e-01	  2.697942282987e-06	 -4.814123673560e-08	
+             6.83333	  5.227158933236e-05	  5.197321123251e-05	  2.399994802660e+01	  1.244614394111e-01	
+             7.16667	  1.720693831522e-05	  1.710029263506e-05	  2.399998289958e+01	  8.078687428985e-02	
+                 7.5	  5.436060934909e-06	  5.399649415902e-06	  2.399999460027e+01	  5.153218579106e-02	  1.262649985228e-06	 -2.664487783145e-09	
+             7.83333	  1.649088195275e-06	  1.637200882996e-06	  2.399999836275e+01	  3.231618817632e-02	
+             8.16667	  4.806358157844e-07	  4.769214798039e-07	  2.399999952305e+01	  1.995341519605e-02	
+                 8.5	  1.346685590700e-07	  1.335566766313e-07	  2.399999986642e+01	  1.218943044883e-02	  2.986653145740e-07	 -8.898265268258e-11	
+             8.83333	  3.634651793240e-08	  3.602679113547e-08	  2.399999996396e+01	  7.477181955867e-03	
+             9.16667	  9.688299803978e-09	  9.597461159252e-09	  2.399999999040e+01	  4.798414843919e-03	
+                 9.5	  3.521245209155e-09	  3.486098607352e-09	  2.399999999651e+01	  3.529705336617e-03	
+             9.83333	  5.266729325119e-09	  5.215572366277e-09	  2.399999999478e+01	  3.350197792357e-03	
+             10.1667	  1.826814042878e-08	  1.810189577526e-08	  2.399999998189e+01	  4.187174719459e-03	
+                10.5	  6.734157441183e-08	  6.676539459885e-08	  2.399999993322e+01	  6.195634766519e-03	
+             10.8333	  2.402572726136e-07	  2.383277400061e-07	  2.399999976166e+01	  9.768547401637e-03	
+             11.1667	  8.242629300769e-07	  8.180679126565e-07	  2.399999918191e+01	  1.557488011882e-02	
+                11.5	  2.716856871595e-06	  2.697812059732e-06	  2.399999730215e+01	  2.462240289906e-02	
+             11.8333	  8.598766106045e-06	  8.542755015542e-06	  2.399999145719e+01	  3.834130428025e-02	
+             12.1667	  2.611765408526e-05	  2.596020332212e-05	  2.399997403971e+01	  5.868256892109e-02	
+                12.5	  7.608821445992e-05	  7.566556929143e-05	  2.399992433429e+01	  8.822180939210e-02	
+             12.8333	  2.124903882618e-04	  2.114081368791e-04	  2.399978859166e+01	  1.302549940497e-01	
+             13.1667	  5.685276979853e-04	  5.658869124423e-04	  2.399943411280e+01	  1.888677435760e-01	
+                13.5	  1.456485427866e-03	  1.450352184743e-03	  2.399854964740e+01	  2.689553860821e-01	
+             13.8333	  3.570725867122e-03	  3.557184501357e-03	  2.399644281492e+01	  3.761678784769e-01	
+             14.1667	  8.372605102191e-03	  8.344221152563e-03	  2.399165577806e+01	  5.167533414733e-01	
+                14.5	  1.876649314861e-02	  1.871009047208e-02	  2.398128990847e+01	  6.972776485204e-01	
+             14.8333	  4.018818934234e-02	  4.008209924661e-02	  2.395991789936e+01	  9.242063091066e-01	
+             15.1667	  8.218523044497e-02	  8.199665482934e-02	  2.391800334337e+01	  1.203349228728e+00	
+                15.5	  1.604251797020e-01	  1.601089608909e-01	  2.383989103683e+01	  1.539188295218e+00	
+             15.8333	  2.987842293055e-01	  2.982848391787e-01	  2.370171515802e+01	  1.934130436525e+00	
+             16.1667	  5.307560799548e-01	  5.300144684670e-01	  2.346998552818e+01	  2.387751903539e+00	
+                16.5	  8.989923689458e-01	  8.979578317801e-01	  2.310204216431e+01	  2.896119155486e+00	
+             16.8333	  1.451577886835e+00	  1.450222207355e+00	  2.254977778824e+01	  3.451283515303e+00	
+             17.1667	  2.233968006579e+00	  2.232295880177e+00	  2.176770411504e+01	  4.041046701772e+00	
+                17.5	  3.276605594066e+00	  3.274654206826e+00	  2.072534578822e+01	  4.649079665430e+00	
+             17.8333	  4.580028376255e+00	  4.577852592597e+00	  1.942214740254e+01	  5.255447192243e+00	
+             18.1667	  6.101260773083e+00	  6.098908811274e+00	  1.790109118428e+01	  5.837547513122e+00	
+                18.5	  7.746551133352e+00	  7.744044346459e+00	  1.625595564982e+01	  6.371424480909e+00	
+             18.8333	  9.375127722697e+00	  9.372459479193e+00	  1.462754051805e+01	  6.833356874077e+00	
+             19.1667	  1.081617088116e+01	  1.081332896013e+01	  1.318667103814e+01	  7.201583440738e+00	
+                19.5	  1.189712387179e+01	  1.189412326748e+01	  1.210587673167e+01	  7.457991576092e+00	
+             19.8333	  1.247719247117e+01	  1.247409469920e+01	  1.152590530045e+01	  7.589588377780e+00	
                  -99	  2.500000000000e+01	  0.000000000000e+00	  0.000000000000e+00	  0.000000000000e+00	
diff --git a/ex13a.out b/ex13a.out
index adfca8f5..687ebc49 100644
--- a/ex13a.out
+++ b/ex13a.out
@@ -54,16 +54,15 @@ Initial solution 0.
 
                                        pH  =   7.000    
                                        pe  =  13.622      Equilibrium with O2(g)
-      Specific Conductance (�S/cm,  25�C)  = 191
-                          Density (g/cm�)  =   0.99712
+      Specific Conductance (µS/cm,  25°C)  = 191
+                          Density (g/cm³)  =   0.99712
                                Volume (L)  =   1.00302
+                        Viscosity (mPa s)  =   0.89024
                         Activity of water  =   1.000
                  Ionic strength (mol/kgw)  =   1.500e-03
                        Mass of water (kg)  =   1.000e+00
-                 Total alkalinity (eq/kg)  =   1.549e-09
-                    Total carbon (mol/kg)  =   0.000e+00
-                       Total CO2 (mol/kg)  =   0.000e+00
-                         Temperature (�C)  =  25.00
+                 Total alkalinity (eq/kg)  =   1.516e-09
+                         Temperature (°C)  =  25.00
                   Electrical balance (eq)  =  -1.000e-03
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  = -33.33
                                Iterations  =   3
@@ -73,13 +72,14 @@ Initial solution 0.
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm�/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
    OH-             1.057e-07   1.012e-07    -6.976    -6.995    -0.019     -4.10
    H+              1.042e-07   1.000e-07    -6.982    -7.000    -0.018      0.00
    H2O             5.551e+01   9.999e-01     1.744    -0.000     0.000     18.07
 Cl            1.000e-03
    Cl-             1.000e-03   9.576e-04    -3.000    -3.019    -0.019     18.08
+   HCl             3.294e-11   3.299e-11   -10.482   -10.482     0.001     (0)  
 H(0)          0.000e+00
    H2              0.000e+00   0.000e+00   -44.394   -44.394     0.000     28.61
 N(5)          1.000e-03
@@ -141,16 +141,15 @@ Initial solution 1.
 
                                        pH  =   7.000    
                                        pe  =  13.622      Equilibrium with O2(g)
-      Specific Conductance (�S/cm,  25�C)  = 140
-                          Density (g/cm�)  =   0.99711
+      Specific Conductance (µS/cm,  25°C)  = 140
+                          Density (g/cm³)  =   0.99711
                                Volume (L)  =   1.00301
+                        Viscosity (mPa s)  =   0.89011
                         Activity of water  =   1.000
                  Ionic strength (mol/kgw)  =   1.000e-03
                        Mass of water (kg)  =   1.000e+00
                  Total alkalinity (eq/kg)  =   1.450e-09
-                    Total carbon (mol/kg)  =   0.000e+00
-                       Total CO2 (mol/kg)  =   0.000e+00
-                         Temperature (�C)  =  25.00
+                         Temperature (°C)  =  25.00
                   Electrical balance (eq)  =  -1.450e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
                                Iterations  =   3
@@ -160,7 +159,7 @@ Initial solution 1.
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm�/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
    OH-             1.049e-07   1.012e-07    -6.979    -6.995    -0.016     -4.11
    H+              1.035e-07   1.000e-07    -6.985    -7.000    -0.015      0.00
@@ -228,16 +227,15 @@ X                1.000e-03 mol
 
                                        pH  =   7.000      Charge balance
                                        pe  =  13.622      Adjusted to redox equilibrium
-      Specific Conductance (�S/cm,  25�C)  = 140
-                          Density (g/cm�)  =   0.99711
+      Specific Conductance (µS/cm,  25°C)  = 140
+                          Density (g/cm³)  =   0.99711
                                Volume (L)  =   1.00301
+                        Viscosity (mPa s)  =   0.89011
                         Activity of water  =   1.000
                  Ionic strength (mol/kgw)  =   1.000e-03
                        Mass of water (kg)  =   1.000e+00
                  Total alkalinity (eq/kg)  =   1.450e-09
-                    Total carbon (mol/kg)  =   0.000e+00
-                       Total CO2 (mol/kg)  =   0.000e+00
-                         Temperature (�C)  =  25.00
+                         Temperature (°C)  =  25.00
                   Electrical balance (eq)  =  -1.450e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
                                Iterations  =   0
@@ -247,7 +245,7 @@ X                1.000e-03 mol
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm�/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
    OH-             1.049e-07   1.012e-07    -6.979    -6.995    -0.016     -4.11
    H+              1.035e-07   1.000e-07    -6.985    -7.000    -0.015      0.00
@@ -305,6 +303,10 @@ Reading input data for simulation 3.
 	END
 WARNING: Cell-lengths were read for 1 cells. Last value is used till cell 20.
 WARNING: Dispersivities were read for 1 cells. Last value is used till cell 20.
+WARNING: 
+Calculating transport: 20 (mobile) cells, 5 shifts, 1 mixruns...
+
+
 	SOLUTION 0  # Original solution with KNO3 reenters
 	   units   mmol/l
 	   pH       7.0
@@ -336,7 +338,7 @@ WARNING: Dispersivities were read for 1 cells. Last value is used till cell 20.
 	  20 GRAPH_Y TOT("Na")*1000 TOT("Cl")*1000
 	  -end
 	END
--------------------------------
-End of Run after 0.107 Seconds.
--------------------------------
+WARNING: 
+Calculating transport: 20 (mobile) cells, 10 shifts, 1 mixruns...
+
 
diff --git a/ex13ac.out b/ex13ac.out
index 70a088a7..c1ffbb60 100644
--- a/ex13ac.out
+++ b/ex13ac.out
@@ -54,16 +54,15 @@ Initial solution 0.
 
                                        pH  =   7.000    
                                        pe  =  13.622      Equilibrium with O2(g)
-      Specific Conductance (�S/cm,  25�C)  = 191
-                          Density (g/cm�)  =   0.99712
+      Specific Conductance (µS/cm,  25°C)  = 191
+                          Density (g/cm³)  =   0.99712
                                Volume (L)  =   1.00302
+                        Viscosity (mPa s)  =   0.89024
                         Activity of water  =   1.000
                  Ionic strength (mol/kgw)  =   1.500e-03
                        Mass of water (kg)  =   1.000e+00
-                 Total alkalinity (eq/kg)  =   1.549e-09
-                    Total carbon (mol/kg)  =   0.000e+00
-                       Total CO2 (mol/kg)  =   0.000e+00
-                         Temperature (�C)  =  25.00
+                 Total alkalinity (eq/kg)  =   1.516e-09
+                         Temperature (°C)  =  25.00
                   Electrical balance (eq)  =  -1.000e-03
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  = -33.33
                                Iterations  =   3
@@ -73,13 +72,14 @@ Initial solution 0.
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm�/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
    OH-             1.057e-07   1.012e-07    -6.976    -6.995    -0.019     -4.10
    H+              1.042e-07   1.000e-07    -6.982    -7.000    -0.018      0.00
    H2O             5.551e+01   9.999e-01     1.744    -0.000     0.000     18.07
 Cl            1.000e-03
    Cl-             1.000e-03   9.576e-04    -3.000    -3.019    -0.019     18.08
+   HCl             3.294e-11   3.299e-11   -10.482   -10.482     0.001     (0)  
 H(0)          0.000e+00
    H2              0.000e+00   0.000e+00   -44.394   -44.394     0.000     28.61
 N(5)          1.000e-03
@@ -141,16 +141,15 @@ Initial solution 1.
 
                                        pH  =   7.000    
                                        pe  =  13.622      Equilibrium with O2(g)
-      Specific Conductance (�S/cm,  25�C)  = 140
-                          Density (g/cm�)  =   0.99711
+      Specific Conductance (µS/cm,  25°C)  = 140
+                          Density (g/cm³)  =   0.99711
                                Volume (L)  =   1.00301
+                        Viscosity (mPa s)  =   0.89011
                         Activity of water  =   1.000
                  Ionic strength (mol/kgw)  =   1.000e-03
                        Mass of water (kg)  =   1.000e+00
                  Total alkalinity (eq/kg)  =   1.450e-09
-                    Total carbon (mol/kg)  =   0.000e+00
-                       Total CO2 (mol/kg)  =   0.000e+00
-                         Temperature (�C)  =  25.00
+                         Temperature (°C)  =  25.00
                   Electrical balance (eq)  =  -1.450e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
                                Iterations  =   3
@@ -160,7 +159,7 @@ Initial solution 1.
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm�/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
    OH-             1.049e-07   1.012e-07    -6.979    -6.995    -0.016     -4.11
    H+              1.035e-07   1.000e-07    -6.985    -7.000    -0.015      0.00
@@ -228,16 +227,15 @@ X                1.000e-03 mol
 
                                        pH  =   7.000      Charge balance
                                        pe  =  13.622      Adjusted to redox equilibrium
-      Specific Conductance (�S/cm,  25�C)  = 140
-                          Density (g/cm�)  =   0.99711
+      Specific Conductance (µS/cm,  25°C)  = 140
+                          Density (g/cm³)  =   0.99711
                                Volume (L)  =   1.00301
+                        Viscosity (mPa s)  =   0.89011
                         Activity of water  =   1.000
                  Ionic strength (mol/kgw)  =   1.000e-03
                        Mass of water (kg)  =   1.000e+00
                  Total alkalinity (eq/kg)  =   1.450e-09
-                    Total carbon (mol/kg)  =   0.000e+00
-                       Total CO2 (mol/kg)  =   0.000e+00
-                         Temperature (�C)  =  25.00
+                         Temperature (°C)  =  25.00
                   Electrical balance (eq)  =  -1.450e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
                                Iterations  =   0
@@ -247,7 +245,7 @@ X                1.000e-03 mol
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm�/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
    OH-             1.049e-07   1.012e-07    -6.979    -6.995    -0.016     -4.11
    H+              1.035e-07   1.000e-07    -6.985    -7.000    -0.015      0.00
@@ -305,6 +303,10 @@ Reading input data for simulation 3.
 	END
 WARNING: Cell-lengths were read for 1 cells. Last value is used till cell 20.
 WARNING: Dispersivities were read for 1 cells. Last value is used till cell 20.
+WARNING: 
+Calculating transport: 20 (mobile) cells, 5 shifts, 1 mixruns...
+
+
 	SOLUTION 0  # Original solution with KNO3 reenters
 	        units   mmol/l
 	        pH       7.0
@@ -337,6 +339,10 @@ WARNING: Dispersivities were read for 1 cells. Last value is used till cell 20.
 	  30 plot_xy dist, TOT("Cl")*1000, color = Green, symbol = Diamond, symbol_size = 7
 	  -end
 	END
+WARNING: 
+Calculating transport: 20 (mobile) cells, 10 shifts, 1 mixruns...
+
+
 	PRINT
 	 user_graph false
 	TITLE Example 13C.--1 mmol/l NaCl/NO3 enters column with stagnant zones.
@@ -818,6 +824,10 @@ WARNING: Dispersivities were read for 1 cells. Last value is used till cell 20.
 	END
 WARNING: Cell-lengths were read for 1 cells. Last value is used till cell 20.
 WARNING: Dispersivities were read for 1 cells. Last value is used till cell 20.
+WARNING: 
+Calculating transport: 20 (mobile) cells, 5 shifts, 1 mixruns...
+
+
 	SOLUTION 0  # Original solution reenters
 	        units   mmol/l
 	        pH       7.0
@@ -847,7 +857,7 @@ WARNING: Dispersivities were read for 1 cells. Last value is used till cell 20.
 	  30 plot_xy dist, TOT("Cl")*1000, color = Green, symbol = Plus
 	  -end
 	END
--------------------------------
-End of Run after 0.315 Seconds.
--------------------------------
+WARNING: 
+Calculating transport: 20 (mobile) cells, 10 shifts, 1 mixruns...
+
 
diff --git a/ex13b.out b/ex13b.out
index 43cb049e..d3c45b2c 100644
--- a/ex13b.out
+++ b/ex13b.out
@@ -54,16 +54,15 @@ Initial solution 0.
 
                                        pH  =   7.000    
                                        pe  =  13.622      Equilibrium with O2(g)
-      Specific Conductance (�S/cm,  25�C)  = 191
-                          Density (g/cm�)  =   0.99712
+      Specific Conductance (µS/cm,  25°C)  = 191
+                          Density (g/cm³)  =   0.99712
                                Volume (L)  =   1.00302
+                        Viscosity (mPa s)  =   0.89024
                         Activity of water  =   1.000
                  Ionic strength (mol/kgw)  =   1.500e-03
                        Mass of water (kg)  =   1.000e+00
-                 Total alkalinity (eq/kg)  =   1.549e-09
-                    Total carbon (mol/kg)  =   0.000e+00
-                       Total CO2 (mol/kg)  =   0.000e+00
-                         Temperature (�C)  =  25.00
+                 Total alkalinity (eq/kg)  =   1.516e-09
+                         Temperature (°C)  =  25.00
                   Electrical balance (eq)  =  -1.000e-03
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  = -33.33
                                Iterations  =   3
@@ -73,13 +72,14 @@ Initial solution 0.
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm�/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
    OH-             1.057e-07   1.012e-07    -6.976    -6.995    -0.019     -4.10
    H+              1.042e-07   1.000e-07    -6.982    -7.000    -0.018      0.00
    H2O             5.551e+01   9.999e-01     1.744    -0.000     0.000     18.07
 Cl            1.000e-03
    Cl-             1.000e-03   9.576e-04    -3.000    -3.019    -0.019     18.08
+   HCl             3.294e-11   3.299e-11   -10.482   -10.482     0.001     (0)  
 H(0)          0.000e+00
    H2              0.000e+00   0.000e+00   -44.394   -44.394     0.000     28.61
 N(5)          1.000e-03
@@ -141,16 +141,15 @@ Initial solution 1.
 
                                        pH  =   7.000    
                                        pe  =  13.622      Equilibrium with O2(g)
-      Specific Conductance (�S/cm,  25�C)  = 140
-                          Density (g/cm�)  =   0.99711
+      Specific Conductance (µS/cm,  25°C)  = 140
+                          Density (g/cm³)  =   0.99711
                                Volume (L)  =   1.00301
+                        Viscosity (mPa s)  =   0.89011
                         Activity of water  =   1.000
                  Ionic strength (mol/kgw)  =   1.000e-03
                        Mass of water (kg)  =   1.000e+00
                  Total alkalinity (eq/kg)  =   1.450e-09
-                    Total carbon (mol/kg)  =   0.000e+00
-                       Total CO2 (mol/kg)  =   0.000e+00
-                         Temperature (�C)  =  25.00
+                         Temperature (°C)  =  25.00
                   Electrical balance (eq)  =  -1.450e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
                                Iterations  =   3
@@ -160,7 +159,7 @@ Initial solution 1.
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm�/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
    OH-             1.049e-07   1.012e-07    -6.979    -6.995    -0.016     -4.11
    H+              1.035e-07   1.000e-07    -6.985    -7.000    -0.015      0.00
@@ -228,16 +227,15 @@ X                1.000e-03 mol
 
                                        pH  =   7.000      Charge balance
                                        pe  =  13.622      Adjusted to redox equilibrium
-      Specific Conductance (�S/cm,  25�C)  = 140
-                          Density (g/cm�)  =   0.99711
+      Specific Conductance (µS/cm,  25°C)  = 140
+                          Density (g/cm³)  =   0.99711
                                Volume (L)  =   1.00301
+                        Viscosity (mPa s)  =   0.89011
                         Activity of water  =   1.000
                  Ionic strength (mol/kgw)  =   1.000e-03
                        Mass of water (kg)  =   1.000e+00
                  Total alkalinity (eq/kg)  =   1.450e-09
-                    Total carbon (mol/kg)  =   0.000e+00
-                       Total CO2 (mol/kg)  =   0.000e+00
-                         Temperature (�C)  =  25.00
+                         Temperature (°C)  =  25.00
                   Electrical balance (eq)  =  -1.450e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
                                Iterations  =   0
@@ -247,7 +245,7 @@ X                1.000e-03 mol
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm�/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
    OH-             1.049e-07   1.012e-07    -6.979    -6.995    -0.016     -4.11
    H+              1.035e-07   1.000e-07    -6.985    -7.000    -0.015      0.00
@@ -425,6 +423,10 @@ Reading input data for simulation 3.
 	END
 WARNING: Cell-lengths were read for 1 cells. Last value is used till cell 20.
 WARNING: Dispersivities were read for 1 cells. Last value is used till cell 20.
+WARNING: 
+Calculating transport: 20 (mobile) cells, 5 shifts, 1 mixruns...
+
+
 	SOLUTION 0  # Original solution reenters
 	   units   mmol/l
 	   pH       7.0
@@ -456,7 +458,7 @@ WARNING: Dispersivities were read for 1 cells. Last value is used till cell 20.
 	  20 GRAPH_Y TOT("Na")*1000 TOT("Cl")*1000
 	   -end
 	END
--------------------------------
-End of Run after 0.114 Seconds.
--------------------------------
+WARNING: 
+Calculating transport: 20 (mobile) cells, 10 shifts, 1 mixruns...
+
 
diff --git a/ex13c.out b/ex13c.out
index 8f9b288e..5b39c4a4 100644
--- a/ex13c.out
+++ b/ex13c.out
@@ -54,16 +54,15 @@ Initial solution 0.
 
                                        pH  =   7.000    
                                        pe  =  13.622      Equilibrium with O2(g)
-      Specific Conductance (�S/cm,  25�C)  = 191
-                          Density (g/cm�)  =   0.99712
+      Specific Conductance (µS/cm,  25°C)  = 191
+                          Density (g/cm³)  =   0.99712
                                Volume (L)  =   1.00302
+                        Viscosity (mPa s)  =   0.89024
                         Activity of water  =   1.000
                  Ionic strength (mol/kgw)  =   1.500e-03
                        Mass of water (kg)  =   1.000e+00
-                 Total alkalinity (eq/kg)  =   1.549e-09
-                    Total carbon (mol/kg)  =   0.000e+00
-                       Total CO2 (mol/kg)  =   0.000e+00
-                         Temperature (�C)  =  25.00
+                 Total alkalinity (eq/kg)  =   1.516e-09
+                         Temperature (°C)  =  25.00
                   Electrical balance (eq)  =  -1.000e-03
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  = -33.33
                                Iterations  =   3
@@ -73,13 +72,14 @@ Initial solution 0.
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm�/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
    OH-             1.057e-07   1.012e-07    -6.976    -6.995    -0.019     -4.10
    H+              1.042e-07   1.000e-07    -6.982    -7.000    -0.018      0.00
    H2O             5.551e+01   9.999e-01     1.744    -0.000     0.000     18.07
 Cl            1.000e-03
    Cl-             1.000e-03   9.576e-04    -3.000    -3.019    -0.019     18.08
+   HCl             3.294e-11   3.299e-11   -10.482   -10.482     0.001     (0)  
 H(0)          0.000e+00
    H2              0.000e+00   0.000e+00   -44.394   -44.394     0.000     28.61
 N(5)          1.000e-03
@@ -141,16 +141,15 @@ Initial solution 1.
 
                                        pH  =   7.000    
                                        pe  =  13.622      Equilibrium with O2(g)
-      Specific Conductance (�S/cm,  25�C)  = 140
-                          Density (g/cm�)  =   0.99711
+      Specific Conductance (µS/cm,  25°C)  = 140
+                          Density (g/cm³)  =   0.99711
                                Volume (L)  =   1.00301
+                        Viscosity (mPa s)  =   0.89011
                         Activity of water  =   1.000
                  Ionic strength (mol/kgw)  =   1.000e-03
                        Mass of water (kg)  =   1.000e+00
                  Total alkalinity (eq/kg)  =   1.450e-09
-                    Total carbon (mol/kg)  =   0.000e+00
-                       Total CO2 (mol/kg)  =   0.000e+00
-                         Temperature (�C)  =  25.00
+                         Temperature (°C)  =  25.00
                   Electrical balance (eq)  =  -1.450e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
                                Iterations  =   3
@@ -160,7 +159,7 @@ Initial solution 1.
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm�/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
    OH-             1.049e-07   1.012e-07    -6.979    -6.995    -0.016     -4.11
    H+              1.035e-07   1.000e-07    -6.985    -7.000    -0.015      0.00
@@ -228,16 +227,15 @@ X                1.000e-03 mol
 
                                        pH  =   7.000      Charge balance
                                        pe  =  13.622      Adjusted to redox equilibrium
-      Specific Conductance (�S/cm,  25�C)  = 140
-                          Density (g/cm�)  =   0.99711
+      Specific Conductance (µS/cm,  25°C)  = 140
+                          Density (g/cm³)  =   0.99711
                                Volume (L)  =   1.00301
+                        Viscosity (mPa s)  =   0.89011
                         Activity of water  =   1.000
                  Ionic strength (mol/kgw)  =   1.000e-03
                        Mass of water (kg)  =   1.000e+00
                  Total alkalinity (eq/kg)  =   1.450e-09
-                    Total carbon (mol/kg)  =   0.000e+00
-                       Total CO2 (mol/kg)  =   0.000e+00
-                         Temperature (�C)  =  25.00
+                         Temperature (°C)  =  25.00
                   Electrical balance (eq)  =  -1.450e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
                                Iterations  =   0
@@ -247,7 +245,7 @@ X                1.000e-03 mol
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm�/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
    OH-             1.049e-07   1.012e-07    -6.979    -6.995    -0.016     -4.11
    H+              1.035e-07   1.000e-07    -6.985    -7.000    -0.015      0.00
@@ -745,6 +743,10 @@ Reading input data for simulation 3.
 	END
 WARNING: Cell-lengths were read for 1 cells. Last value is used till cell 20.
 WARNING: Dispersivities were read for 1 cells. Last value is used till cell 20.
+WARNING: 
+Calculating transport: 20 (mobile) cells, 5 shifts, 1 mixruns...
+
+
 	SOLUTION 0  # Original solution reenters
 	   units   mmol/l
 	   pH       7.0
@@ -776,7 +778,7 @@ WARNING: Dispersivities were read for 1 cells. Last value is used till cell 20.
 	  20 GRAPH_Y TOT("Na")*1000 TOT("Cl")*1000
 	    -end
 	END
--------------------------------
-End of Run after 0.207 Seconds.
--------------------------------
+WARNING: 
+Calculating transport: 20 (mobile) cells, 10 shifts, 1 mixruns...
+
 
diff --git a/ex14.out b/ex14.out
index 73183ed5..f83c0560 100644
--- a/ex14.out
+++ b/ex14.out
@@ -87,101 +87,109 @@ Initial solution 1.	Brine
 
                                        pH  =   5.713    
                                        pe  =  14.962      Equilibrium with O2(g)
-      Specific Conductance (�S/cm,  25�C)  = 264030
-                          Density (g/cm�)  =   1.21643
-                               Volume (L)  =   1.13687
+      Specific Conductance (µS/cm,  25°C)  = 264118
+                          Density (g/cm³)  =   1.21637
+                               Volume (L)  =   1.13692
+                        Viscosity (mPa s)  =   1.95530
                         Activity of water  =   0.785
-                 Ionic strength (mol/kgw)  =   7.268e+00
+                 Ionic strength (mol/kgw)  =   7.269e+00
                        Mass of water (kg)  =   1.000e+00
-                 Total alkalinity (eq/kg)  =   3.827e-03
+                 Total alkalinity (eq/kg)  =   3.725e-03
                        Total CO2 (mol/kg)  =   3.960e-03
-                         Temperature (�C)  =  25.00
-                  Electrical balance (eq)  =  -2.444e-14
+                         Temperature (°C)  =  25.00
+                  Electrical balance (eq)  =  -2.164e-15
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
                                Iterations  =  12
-                                  Total H  = 1.110163e+02
-                                  Total O  = 5.553696e+01
+                                  Total H  = 1.110162e+02
+                                  Total O  = 5.553686e+01
 
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm�/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
    H+              2.756e-06   1.936e-06    -5.560    -5.713    -0.153      0.00
    OH-             8.878e-09   4.101e-09    -8.052    -8.387    -0.335      6.33
    H2O             5.551e+01   7.846e-01     1.744    -0.105     0.000     18.07
 As            2.500e-08
-   H2AsO4-         2.498e-08   1.373e-07    -7.602    -6.862     0.740     (0)  
-   H3AsO4          8.667e-12   4.620e-11   -11.062   -10.335     0.727     (0)  
-   HAsO4-2         8.524e-12   7.774e-09   -11.069    -8.109     2.960     (0)  
-   AsO4-3          2.777e-21   1.270e-14   -20.556   -13.896     6.660     (0)  
+   H2AsO4-         2.498e-08   1.374e-07    -7.602    -6.862     0.740     (0)  
+   H3AsO4          8.668e-12   4.623e-11   -11.062   -10.335     0.727     (0)  
+   HAsO4-2         8.510e-12   7.778e-09   -11.070    -8.109     2.961     (0)  
+   AsO4-3          2.765e-21   1.270e-14   -20.558   -13.896     6.662     (0)  
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -144.673  -143.947     0.727     35.46
+   CH4             0.000e+00   0.000e+00  -144.672  -143.945     0.727     35.46
 C(4)          3.960e-03
-   CaHCO3+         1.904e-03   1.153e-03    -2.720    -2.938    -0.218     10.08
-   MgHCO3+         1.559e-03   7.763e-04    -2.807    -3.110    -0.303      6.01
-   HCO3-           2.200e-04   1.272e-04    -3.658    -3.895    -0.238     43.93
-   NaHCO3          1.439e-04   7.671e-04    -3.842    -3.115     0.727      1.80
-   CO2             1.325e-04   7.061e-04    -3.878    -3.151     0.727     34.43
-   CaCO3           6.898e-07   3.677e-06    -6.161    -5.435     0.727    -14.60
-   MgCO3           2.876e-07   1.533e-06    -6.541    -5.814     0.727    -17.09
-   NaCO3-          1.119e-07   6.152e-07    -6.951    -6.211     0.740     35.65
-   CO3-2           2.754e-08   3.082e-09    -7.560    -8.511    -0.951      8.23
-   (CO2)2          1.717e-09   9.151e-09    -8.765    -8.039     0.727     68.87
+   CaHCO3+         1.913e-03   1.159e-03    -2.718    -2.936    -0.218     10.08
+   MgHCO3+         1.571e-03   7.824e-04    -2.804    -3.107    -0.303      6.01
+   CO2             2.346e-04   7.083e-04    -3.630    -3.150     0.480     34.43
+   HCO3-           2.207e-04   1.276e-04    -3.656    -3.894    -0.238     36.42
+   NaHCO3          1.947e-05   9.149e-04    -4.711    -3.039     1.672     28.00
+   CaCO3           6.929e-07   3.695e-06    -6.159    -5.432     0.727    -14.60
+   MgCO3           2.898e-07   1.545e-06    -6.538    -5.811     0.727    -17.09
+   CO3-2           2.763e-08   3.091e-09    -7.559    -8.510    -0.951      9.50
+   (CO2)2          1.727e-09   9.208e-09    -8.763    -8.036     0.727     68.87
 Ca            4.655e-01
-   Ca+2            4.629e-01   7.102e-01    -0.335    -0.149     0.186    -13.79
-   CaHCO3+         1.904e-03   1.153e-03    -2.720    -2.938    -0.218     10.08
-   CaSO4           7.012e-04   3.738e-03    -3.154    -2.427     0.727      7.50
-   CaCO3           6.898e-07   3.677e-06    -6.161    -5.435     0.727    -14.60
-   CaOH+           8.691e-09   4.776e-08    -8.061    -7.321     0.740     (0)  
-   CaHSO4+         8.657e-09   4.758e-08    -8.063    -7.323     0.740     (0)  
+   Ca+2            4.635e-01   7.115e-01    -0.334    -0.148     0.186    -13.79
+   CaHCO3+         1.913e-03   1.159e-03    -2.718    -2.936    -0.218     10.08
+   CaSO4           1.076e-04   5.737e-04    -3.968    -3.241     0.727      7.50
+   CaCO3           6.929e-07   3.695e-06    -6.159    -5.432     0.727    -14.60
+   CaOH+           8.702e-09   4.785e-08    -8.060    -7.320     0.740     (0)  
+   CaHSO4+         1.328e-09   7.302e-09    -8.877    -8.137     0.740     (0)  
 Cl            6.642e+00
    Cl-             6.642e+00   4.165e+00     0.822     0.620    -0.203     20.27
+   HCl             2.238e-09   2.778e-06    -8.650    -5.556     3.094     (0)  
 H(0)          0.000e+00
    H2              0.000e+00   0.000e+00   -45.226   -44.499     0.727     28.61
 Mg            1.609e-01
-   Mg+2            1.587e-01   5.214e-01    -0.800    -0.283     0.517    -17.22
-   MgHCO3+         1.559e-03   7.763e-04    -2.807    -3.110    -0.303      6.01
-   MgSO4           6.786e-04   3.617e-03    -3.168    -2.442     0.727      5.84
-   MgOH+           1.226e-06   7.671e-07    -5.912    -6.115    -0.204     (0)  
-   MgCO3           2.876e-07   1.533e-06    -6.541    -5.814     0.727    -17.09
+   Mg+2            1.593e-01   5.239e-01    -0.798    -0.281     0.517    -17.22
+   MgHCO3+         1.571e-03   7.824e-04    -2.804    -3.107    -0.303      6.01
+   MgSO4           2.187e-05   6.220e-04    -4.660    -3.206     1.454     -0.83
+   MgOH+           1.231e-06   7.707e-07    -5.910    -6.113    -0.204     (0)  
+   MgCO3           2.898e-07   1.545e-06    -6.538    -5.811     0.727    -17.09
+   Mg(SO4)2-2      2.456e-08   9.289e-09    -7.610    -8.032    -0.422     60.47
 Na            5.402e+00
-   Na+             5.399e+00   1.072e+01     0.732     1.030     0.298      1.52
-   NaSO4-          2.749e-03   1.590e-03    -2.561    -2.799    -0.238     40.51
-   NaHCO3          1.439e-04   7.671e-04    -3.842    -3.115     0.727      1.80
-   NaCO3-          1.119e-07   6.152e-07    -6.951    -6.211     0.740     35.65
-   NaOH            8.248e-19   4.397e-18   -18.084   -17.357     0.727     (0)  
-O(0)          9.590e-05
-   O2              4.795e-05   2.556e-04    -4.319    -3.592     0.727     30.40
+   Na+             5.397e+00   1.072e+01     0.732     1.030     0.298      1.52
+   NaSO4-          4.504e-03   1.899e-04    -2.346    -3.722    -1.375     44.00
+   NaHCO3          1.947e-05   9.149e-04    -4.711    -3.039     1.672     28.00
+   NaOH            8.245e-19   4.397e-18   -18.084   -17.357     0.727     (0)  
+O(0)          9.586e-05
+   O2              4.793e-05   2.556e-04    -4.319    -3.592     0.727     30.40
 S(-2)         0.000e+00
-   H2S             0.000e+00   0.000e+00  -141.065  -140.338     0.727     37.16
-   HS-             0.000e+00   0.000e+00  -141.232  -141.567    -0.335     23.12
-   S-2             0.000e+00   0.000e+00  -147.759  -148.772    -1.013     (0)  
+   H2S             0.000e+00   0.000e+00  -141.880  -141.153     0.727     36.27
+   HS-             0.000e+00   0.000e+00  -142.046  -142.382    -0.335     23.12
+   S-2             0.000e+00   0.000e+00  -148.573  -149.587    -1.013     (0)  
+   (H2S)2          0.000e+00   0.000e+00  -284.311  -283.584     0.727     30.09
 S(6)          4.725e-03
-   NaSO4-          2.749e-03   1.590e-03    -2.561    -2.799    -0.238     40.51
-   CaSO4           7.012e-04   3.738e-03    -3.154    -2.427     0.727      7.50
-   MgSO4           6.786e-04   3.617e-03    -3.168    -2.442     0.727      5.84
-   SO4-2           5.959e-04   2.959e-05    -3.225    -4.529    -1.304     24.57
-   CaHSO4+         8.657e-09   4.758e-08    -8.063    -7.323     0.740     (0)  
-   HSO4-           1.014e-09   5.572e-09    -8.994    -8.254     0.740     42.16
+   NaSO4-          4.504e-03   1.899e-04    -2.346    -3.722    -1.375     44.00
+   CaSO4           1.076e-04   5.737e-04    -3.968    -3.241     0.727      7.50
+   SO4-2           9.132e-05   4.534e-06    -4.039    -5.344    -1.304     24.85
+   MgSO4           2.187e-05   6.220e-04    -4.660    -3.206     1.454     -0.83
+   Mg(SO4)2-2      2.456e-08   9.289e-09    -7.610    -8.032    -0.422     60.47
+   CaHSO4+         1.328e-09   7.302e-09    -8.877    -8.137     0.740     (0)  
+   HSO4-           1.553e-10   8.536e-10    -9.809    -9.069     0.740     42.16
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
-  Anhydrite        -0.40     -4.68   -4.28  CaSO4
+  Anhydrite        -1.21     -5.49   -4.28  CaSO4
   Aragonite        -0.32     -8.66   -8.34  CaCO3
   Calcite          -0.18     -8.66   -8.48  CaCO3
   CH4(g)         -141.14   -143.95   -2.80  CH4
   CO2(g)           -1.68     -3.15   -1.47  CO2
-  Dolomite         -0.36    -17.45  -17.09  CaMg(CO3)2
-  Gypsum           -0.31     -4.89   -4.58  CaSO4:2H2O
+  Dolomite         -0.36    -17.45  -17.08  CaMg(CO3)2
+  Epsomite         -4.62     -6.36   -1.74  MgSO4:7H2O
+  Gypsum           -1.12     -5.70   -4.58  CaSO4:2H2O
   H2(g)           -41.40    -44.50   -3.10  H2
   H2O(g)           -1.61     -0.11    1.50  H2O
-  H2S(g)         -139.29   -147.28   -7.99  H2S
+  H2S(g)         -140.16   -148.09   -7.94  H2S
   Halite            0.08      1.65    1.57  NaCl
+  Hexahydrite      -4.69     -6.26   -1.57  MgSO4:6H2O
+  Kieserite        -4.57     -5.73   -1.16  MgSO4:H2O
+  Mirabilite       -3.10     -4.34   -1.24  Na2SO4:10H2O
   O2(g)            -0.70     -3.59   -2.89  O2	 Pressure   0.2 atm, phi 1.000
-  Sulfur         -103.87    -98.99    4.88  S
+  Sulfur         -104.69    -99.80    4.88  S
+  Thenardite       -2.98     -3.28   -0.30  Na2SO4
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -221,120 +229,128 @@ Using pure phase assemblage 1.
                                                       Moles in assemblage
 Phase               SI  log IAP  log K(T, P)   Initial       Final       Delta
 
-Calcite           0.00    -8.48     -8.48    1.000e-01   1.021e-01   2.144e-03
-Dolomite          0.00   -17.09    -17.09    1.600e+00   1.599e+00  -1.094e-03
+Calcite           0.00    -8.48     -8.48    1.000e-01   1.049e-01   4.907e-03
+Dolomite          0.00   -17.08    -17.08    1.600e+00   1.598e+00  -2.489e-03
 
 -----------------------------Solution composition------------------------------
 
 	Elements           Molality       Moles
 
 	As                2.500e-08   2.500e-08
-	C                 4.004e-03   4.004e-03
-	Ca                4.644e-01   4.644e-01
+	C                 4.031e-03   4.031e-03
+	Ca                4.631e-01   4.631e-01
 	Cl                6.642e+00   6.642e+00
-	Mg                1.620e-01   1.620e-01
+	Mg                1.634e-01   1.634e-01
 	Na                5.402e+00   5.402e+00
 	S                 4.725e-03   4.725e-03
 
 ----------------------------Description of solution----------------------------
 
-                                       pH  =   5.885      Charge balance
-                                       pe  =  14.789      Adjusted to redox equilibrium
-      Specific Conductance (�S/cm,  25�C)  = 264025
-                          Density (g/cm�)  =   1.21642
-                               Volume (L)  =   1.13687
+                                       pH  =   5.879      Charge balance
+                                       pe  =  14.796      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm,  25°C)  = 264107
+                          Density (g/cm³)  =   1.21635
+                               Volume (L)  =   1.13691
+                        Viscosity (mPa s)  =   1.95565
                         Activity of water  =   0.785
-                 Ionic strength (mol/kgw)  =   7.268e+00
+                 Ionic strength (mol/kgw)  =   7.269e+00
                        Mass of water (kg)  =   1.000e+00
-                 Total alkalinity (eq/kg)  =   3.914e-03
-                       Total CO2 (mol/kg)  =   4.004e-03
-                         Temperature (�C)  =  25.00
-                  Electrical balance (eq)  =   1.056e-13
+                 Total alkalinity (eq/kg)  =   3.867e-03
+                       Total CO2 (mol/kg)  =   4.031e-03
+                         Temperature (°C)  =  25.00
+                  Electrical balance (eq)  =   7.756e-13
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
                                Iterations  =   3
-                                  Total H  = 1.110163e+02
-                                  Total O  = 5.553709e+01
+                                  Total H  = 1.110162e+02
+                                  Total O  = 5.553707e+01
 
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm�/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
-   H+              1.854e-06   1.303e-06    -5.732    -5.885    -0.153      0.00
-   OH-             1.320e-08   6.096e-09    -7.880    -8.215    -0.335      6.33
+   H+              1.882e-06   1.322e-06    -5.725    -5.879    -0.153      0.00
+   OH-             1.300e-08   6.005e-09    -7.886    -8.221    -0.335      6.33
    H2O             5.551e+01   7.846e-01     1.744    -0.105     0.000     18.07
 As            2.500e-08
-   H2AsO4-         2.498e-08   1.373e-07    -7.602    -6.862     0.740     (0)  
-   HAsO4-2         1.267e-11   1.156e-08   -10.897    -7.937     2.960     (0)  
-   H3AsO4          5.830e-12   3.108e-11   -11.234   -10.508     0.727     (0)  
-   AsO4-3          6.137e-21   2.805e-14   -20.212   -13.552     6.660     (0)  
+   H2AsO4-         2.498e-08   1.374e-07    -7.602    -6.862     0.740     (0)  
+   HAsO4-2         1.246e-11   1.139e-08   -10.904    -7.944     2.961     (0)  
+   H3AsO4          5.919e-12   3.157e-11   -11.228   -10.501     0.727     (0)  
+   AsO4-3          5.930e-21   2.724e-14   -20.227   -13.565     6.662     (0)  
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -144.837  -144.110     0.727     35.46
-C(4)          4.004e-03
-   CaHCO3+         1.938e-03   1.174e-03    -2.713    -2.930    -0.218     10.08
-   MgHCO3+         1.601e-03   7.975e-04    -2.796    -3.098    -0.303      6.01
-   HCO3-           2.245e-04   1.299e-04    -3.649    -3.887    -0.238     43.93
-   NaHCO3          1.469e-04   7.829e-04    -3.833    -3.106     0.727      1.80
-   CO2             9.094e-05   4.848e-04    -4.041    -3.314     0.727     34.43
-   CaCO3           1.044e-06   5.565e-06    -5.981    -5.255     0.727    -14.60
-   MgCO3           4.392e-07   2.341e-06    -6.357    -5.631     0.727    -17.09
-   NaCO3-          1.698e-07   9.333e-07    -6.770    -6.030     0.740     35.65
-   CO3-2           4.178e-08   4.675e-09    -7.379    -8.330    -0.951      8.24
-   (CO2)2          8.092e-10   4.313e-09    -9.092    -8.365     0.727     68.87
-Ca            4.644e-01
-   Ca+2            4.618e-01   7.086e-01    -0.336    -0.150     0.186    -13.79
-   CaHCO3+         1.938e-03   1.174e-03    -2.713    -2.930    -0.218     10.08
-   CaSO4           6.991e-04   3.727e-03    -3.155    -2.429     0.727      7.50
-   CaCO3           1.044e-06   5.565e-06    -5.981    -5.255     0.727    -14.60
-   CaOH+           1.289e-08   7.083e-08    -7.890    -7.150     0.740     (0)  
-   CaHSO4+         5.807e-09   3.191e-08    -8.236    -7.496     0.740     (0)  
+   CH4             0.000e+00   0.000e+00  -144.824  -144.097     0.727     35.46
+C(4)          4.031e-03
+   CaHCO3+         1.967e-03   1.191e-03    -2.706    -2.924    -0.218     10.08
+   MgHCO3+         1.648e-03   8.210e-04    -2.783    -3.086    -0.303      6.01
+   HCO3-           2.281e-04   1.319e-04    -3.642    -3.880    -0.238     36.42
+   CO2             1.656e-04   5.000e-04    -3.781    -3.301     0.480     34.43
+   NaHCO3          2.013e-05   9.457e-04    -4.696    -3.024     1.672     28.00
+   CaCO3           1.043e-06   5.563e-06    -5.982    -5.255     0.727    -14.60
+   MgCO3           4.453e-07   2.375e-06    -6.351    -5.624     0.727    -17.09
+   CO3-2           4.182e-08   4.679e-09    -7.379    -8.330    -0.951      9.50
+   (CO2)2          8.605e-10   4.588e-09    -9.065    -8.338     0.727     68.87
+Ca            4.631e-01
+   Ca+2            4.610e-01   7.077e-01    -0.336    -0.150     0.186    -13.79
+   CaHCO3+         1.967e-03   1.191e-03    -2.706    -2.924    -0.218     10.08
+   CaSO4           1.070e-04   5.707e-04    -3.971    -3.244     0.727      7.50
+   CaCO3           1.043e-06   5.563e-06    -5.982    -5.255     0.727    -14.60
+   CaOH+           1.267e-08   6.969e-08    -7.897    -7.157     0.740     (0)  
+   CaHSO4+         9.022e-10   4.961e-09    -9.045    -8.304     0.740     (0)  
 Cl            6.642e+00
    Cl-             6.642e+00   4.165e+00     0.822     0.620    -0.203     20.27
+   HCl             1.529e-09   1.897e-06    -8.816    -5.722     3.094     (0)  
 H(0)          0.000e+00
    H2              0.000e+00   0.000e+00   -45.226   -44.499     0.727     28.61
-Mg            1.620e-01
-   Mg+2            1.597e-01   5.249e-01    -0.797    -0.280     0.517    -17.22
-   MgHCO3+         1.601e-03   7.975e-04    -2.796    -3.098    -0.303      6.01
-   MgSO4           6.827e-04   3.639e-03    -3.166    -2.439     0.727      5.84
-   MgOH+           1.834e-06   1.148e-06    -5.737    -5.940    -0.204     (0)  
-   MgCO3           4.392e-07   2.341e-06    -6.357    -5.631     0.727    -17.09
+Mg            1.634e-01
+   Mg+2            1.617e-01   5.318e-01    -0.791    -0.274     0.517    -17.22
+   MgHCO3+         1.648e-03   8.210e-04    -2.783    -3.086    -0.303      6.01
+   MgSO4           2.220e-05   6.314e-04    -4.654    -3.200     1.454     -0.83
+   MgOH+           1.831e-06   1.146e-06    -5.737    -5.941    -0.204     (0)  
+   MgCO3           4.453e-07   2.375e-06    -6.351    -5.624     0.727    -17.09
+   Mg(SO4)2-2      2.494e-08   9.431e-09    -7.603    -8.025    -0.422     60.47
 Na            5.402e+00
-   Na+             5.399e+00   1.072e+01     0.732     1.030     0.298      1.52
-   NaSO4-          2.748e-03   1.589e-03    -2.561    -2.799    -0.238     40.52
-   NaHCO3          1.469e-04   7.829e-04    -3.833    -3.106     0.727      1.80
-   NaCO3-          1.698e-07   9.333e-07    -6.770    -6.030     0.740     35.65
-   NaOH            1.226e-18   6.536e-18   -17.911   -17.185     0.727     (0)  
-O(0)          9.590e-05
-   O2              4.795e-05   2.556e-04    -4.319    -3.592     0.727     30.40
+   Na+             5.397e+00   1.072e+01     0.732     1.030     0.298      1.52
+   NaSO4-          4.504e-03   1.899e-04    -2.346    -3.721    -1.375     43.99
+   NaHCO3          2.013e-05   9.457e-04    -4.696    -3.024     1.672     28.00
+   NaOH            1.207e-18   6.438e-18   -17.918   -17.191     0.727     (0)  
+O(0)          9.586e-05
+   O2              4.793e-05   2.556e-04    -4.319    -3.592     0.727     30.40
 S(-2)         0.000e+00
-   HS-             0.000e+00   0.000e+00  -141.404  -141.739    -0.335     23.12
-   H2S             0.000e+00   0.000e+00  -141.410  -140.683     0.727     37.16
-   S-2             0.000e+00   0.000e+00  -147.759  -148.772    -1.013     (0)  
+   H2S             0.000e+00   0.000e+00  -142.211  -141.484     0.727     36.27
+   HS-             0.000e+00   0.000e+00  -142.212  -142.547    -0.335     23.12
+   S-2             0.000e+00   0.000e+00  -148.573  -149.587    -1.013     (0)  
+   (H2S)2          0.000e+00   0.000e+00  -284.974  -284.247     0.727     30.09
 S(6)          4.725e-03
-   NaSO4-          2.748e-03   1.589e-03    -2.561    -2.799    -0.238     40.52
-   CaSO4           6.991e-04   3.727e-03    -3.155    -2.429     0.727      7.50
-   MgSO4           6.827e-04   3.639e-03    -3.166    -2.439     0.727      5.84
-   SO4-2           5.956e-04   2.958e-05    -3.225    -4.529    -1.304     24.57
-   CaHSO4+         5.807e-09   3.191e-08    -8.236    -7.496     0.740     (0)  
-   HSO4-           6.816e-10   3.746e-09    -9.166    -8.426     0.740     42.16
+   NaSO4-          4.504e-03   1.899e-04    -2.346    -3.721    -1.375     43.99
+   CaSO4           1.070e-04   5.707e-04    -3.971    -3.244     0.727      7.50
+   SO4-2           9.132e-05   4.534e-06    -4.039    -5.343    -1.304     24.85
+   MgSO4           2.220e-05   6.314e-04    -4.654    -3.200     1.454     -0.83
+   Mg(SO4)2-2      2.494e-08   9.431e-09    -7.603    -8.025    -0.422     60.47
+   CaHSO4+         9.022e-10   4.961e-09    -9.045    -8.304     0.740     (0)  
+   HSO4-           1.060e-10   5.830e-10    -9.975    -9.234     0.740     42.16
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
-  Anhydrite        -0.40     -4.68   -4.28  CaSO4
+  Anhydrite        -1.22     -5.49   -4.28  CaSO4
   Aragonite        -0.14     -8.48   -8.34  CaCO3
   Calcite           0.00     -8.48   -8.48  CaCO3
-  CH4(g)         -141.31   -144.11   -2.80  CH4
-  CO2(g)           -1.85     -3.31   -1.47  CO2
-  Dolomite          0.00    -17.09  -17.09  CaMg(CO3)2
-  Gypsum           -0.31     -4.89   -4.58  CaSO4:2H2O
+  CH4(g)         -141.29   -144.10   -2.80  CH4
+  CO2(g)           -1.83     -3.30   -1.47  CO2
+  Dolomite          0.00    -17.08  -17.08  CaMg(CO3)2
+  Epsomite         -4.62     -6.36   -1.74  MgSO4:7H2O
+  Gypsum           -1.12     -5.70   -4.58  CaSO4:2H2O
   H2(g)           -41.40    -44.50   -3.10  H2
   H2O(g)           -1.61     -0.11    1.50  H2O
-  H2S(g)         -139.63   -147.62   -7.99  H2S
+  H2S(g)         -140.49   -148.43   -7.94  H2S
   Halite            0.08      1.65    1.57  NaCl
+  Hexahydrite      -4.68     -6.25   -1.57  MgSO4:6H2O
+  Kieserite        -4.56     -5.72   -1.16  MgSO4:H2O
+  Mirabilite       -3.10     -4.34   -1.24  Na2SO4:10H2O
   O2(g)            -0.70     -3.59   -2.89  O2
-  Sulfur         -104.22    -99.33    4.88  S
+  Sulfur         -105.02   -100.14    4.88  S
+  Thenardite       -2.98     -3.28   -0.30  Na2SO4
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -367,9 +383,9 @@ X                1.000e+00 mol
 	                               Equiv-    Equivalent      Log 
 	Species             Moles      alents      Fraction     Gamma
 
-	NaX               9.011e-01   9.011e-01   9.011e-01     0.298
-	CaX2              4.058e-02   8.117e-02   8.117e-02     0.186
-	MgX2              8.856e-03   1.771e-02   1.771e-02     0.517
+	NaX               9.010e-01   9.010e-01   9.010e-01     0.298
+	CaX2              4.053e-02   8.105e-02   8.105e-02     0.186
+	MgX2              8.970e-03   1.794e-02   1.794e-02     0.517
 
 ------------------------------------------------------
 Beginning of initial surface-composition calculations.
@@ -380,13 +396,13 @@ Surface 1.
 Diffuse Double Layer Surface-Complexation Model
 
 Surf          
-	  5.159e-02  Surface charge, eq
-	  2.765e-01  sigma, C/m�
-	  4.058e-02  psi, V
-	 -1.579e+00  -F*psi/RT
-	  2.061e-01  exp(-F*psi/RT)
-	  6.000e+02  specific area, m�/g
-	  1.800e+04  m� for   3.000e+01 g
+	  5.179e-02  Surface charge, eq
+	  2.776e-01  sigma, C/m²
+	  4.071e-02  psi, V
+	 -1.584e+00  -F*psi/RT
+	  2.051e-01  exp(-F*psi/RT)
+	  6.000e+02  specific area, m²/g
+	  1.800e+04  m² for   3.000e+01 g
 
 
 Surf          
@@ -394,12 +410,12 @@ Surf
 	                                   Mole                     Log
 	Species               Moles    Fraction    Molality    Molality
 
-	SurfOH2+          5.662e-02       0.809   5.662e-02      -1.247
-	SurfOH            1.081e-02       0.154   1.081e-02      -1.966
-	SurfOHAsO4-3      1.317e-03       0.019   1.317e-03      -2.880
-	SurfHAsO4-        1.030e-03       0.015   1.030e-03      -2.987
-	SurfH2AsO4        1.745e-04       0.002   1.745e-04      -3.758
-	SurfO-            4.732e-05       0.001   4.732e-05      -4.325
+	SurfOH2+          5.673e-02       0.810   5.673e-02      -1.246
+	SurfOH            1.073e-02       0.153   1.073e-02      -1.969
+	SurfOHAsO4-3      1.289e-03       0.018   1.289e-03      -2.890
+	SurfHAsO4-        1.028e-03       0.015   1.028e-03      -2.988
+	SurfH2AsO4        1.759e-04       0.003   1.759e-04      -3.755
+	SurfO-            4.649e-05       0.001   4.649e-05      -4.333
 
 ------------------
 End of simulation.
@@ -447,16 +463,17 @@ Initial solution 0.	20 x precipitation
 
                                        pH  =   4.600    
                                        pe  =  16.022      Equilibrium with O2(g)
-      Specific Conductance (�S/cm,  25�C)  = 83
-                          Density (g/cm�)  =   0.99708
+      Specific Conductance (µS/cm,  25°C)  = 82
+                          Density (g/cm³)  =   0.99708
                                Volume (L)  =   1.00298
+                        Viscosity (mPa s)  =   0.89051
                         Activity of water  =   1.000
                  Ionic strength (mol/kgw)  =   1.037e-03
                        Mass of water (kg)  =   1.000e+00
                  Total alkalinity (eq/kg)  =  -2.630e-05
                        Total CO2 (mol/kg)  =   1.096e-05
-                         Temperature (�C)  =  25.00
-                  Electrical balance (eq)  =   7.536e-16
+                         Temperature (°C)  =  25.00
+                  Electrical balance (eq)  =   7.501e-16
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
                                Iterations  =   9
                                   Total H  = 1.110125e+02
@@ -465,7 +482,7 @@ Initial solution 0.	20 x precipitation
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm�/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
    H+              2.600e-05   2.512e-05    -4.585    -4.600    -0.015      0.00
    OH-             4.179e-10   4.029e-10    -9.379    -9.395    -0.016     -4.11
@@ -474,51 +491,53 @@ C(-4)         0.000e+00
    CH4             0.000e+00   0.000e+00  -145.553  -145.553     0.000     35.46
 C(4)          1.096e-05
    CO2             1.076e-05   1.076e-05    -4.968    -4.968     0.000     34.43
-   HCO3-           1.975e-07   1.906e-07    -6.704    -6.720    -0.016     24.68
+   HCO3-           1.975e-07   1.906e-07    -6.704    -6.720    -0.016     24.55
    CaHCO3+         4.061e-10   3.919e-10    -9.391    -9.407    -0.015      9.67
-   MgHCO3+         6.903e-11   6.657e-11   -10.161   -10.177    -0.016      5.48
-   NaHCO3          1.267e-11   1.267e-11   -10.897   -10.897     0.000      1.80
+   MgHCO3+         6.871e-11   6.627e-11   -10.163   -10.179    -0.016      5.48
+   NaHCO3          1.506e-11   1.507e-11   -10.822   -10.822     0.000     28.00
    (CO2)2          2.126e-12   2.127e-12   -11.672   -11.672     0.000     68.87
-   CO3-2           4.106e-13   3.559e-13   -12.387   -12.449    -0.062     -5.27
-   CaCO3           9.631e-14   9.634e-14   -13.016   -13.016     0.000    -14.60
-   MgCO3           1.013e-14   1.014e-14   -13.994   -13.994     0.000    -17.09
-   NaCO3-          8.122e-16   7.833e-16   -15.090   -15.106    -0.016     -1.03
+   CO3-2           4.106e-13   3.558e-13   -12.387   -12.449    -0.062     -4.07
+   CaCO3           9.631e-14   9.633e-14   -13.016   -13.016     0.000    -14.60
+   MgCO3           1.009e-14   1.009e-14   -13.996   -13.996     0.000    -17.09
 Ca            1.916e-04
    Ca+2            1.860e-04   1.612e-04    -3.731    -3.793    -0.062    -18.14
-   CaSO4           5.643e-06   5.644e-06    -5.248    -5.248     0.000      7.50
-   CaHSO4+         9.664e-10   9.319e-10    -9.015    -9.031    -0.016     (0)  
+   CaSO4           5.640e-06   5.642e-06    -5.249    -5.249     0.000      7.50
+   CaHSO4+         9.659e-10   9.315e-10    -9.015    -9.031    -0.016     (0)  
    CaHCO3+         4.061e-10   3.919e-10    -9.391    -9.407    -0.015      9.67
    CaOH+           1.104e-12   1.065e-12   -11.957   -11.973    -0.016     (0)  
-   CaCO3           9.631e-14   9.634e-14   -13.016   -13.016     0.000    -14.60
+   CaCO3           9.631e-14   9.633e-14   -13.016   -13.016     0.000    -14.60
 Cl            1.337e-04
    Cl-             1.337e-04   1.289e-04    -3.874    -3.890    -0.016     18.08
+   HCl             1.114e-09   1.116e-09    -8.953    -8.952     0.000     (0)  
 H(0)          0.000e+00
    H2              0.000e+00   0.000e+00   -44.394   -44.394     0.000     28.61
 Mg            3.580e-05
-   Mg+2            3.442e-05   2.985e-05    -4.463    -4.525    -0.062    -21.82
-   MgSO4           1.378e-06   1.378e-06    -5.861    -5.861     0.000      5.84
-   MgHCO3+         6.903e-11   6.657e-11   -10.161   -10.177    -0.016      5.48
-   MgOH+           4.470e-12   4.314e-12   -11.350   -11.365    -0.015     (0)  
-   MgCO3           1.013e-14   1.014e-14   -13.994   -13.994     0.000    -17.09
+   Mg+2            3.426e-05   2.972e-05    -4.465    -4.527    -0.062    -21.82
+   MgSO4           1.531e-06   1.532e-06    -5.815    -5.815     0.000     -0.83
+   Mg(SO4)2-2      1.143e-09   9.931e-10    -8.942    -9.003    -0.061     34.98
+   MgHCO3+         6.871e-11   6.627e-11   -10.163   -10.179    -0.016      5.48
+   MgOH+           4.450e-12   4.295e-12   -11.352   -11.367    -0.015     (0)  
+   MgCO3           1.009e-14   1.009e-14   -13.996   -13.996     0.000    -17.09
 Na            1.227e-04
-   Na+             1.225e-04   1.182e-04    -3.912    -3.927    -0.016     -1.48
-   NaSO4-          1.209e-07   1.167e-07    -6.917    -6.933    -0.016     13.74
-   NaHCO3          1.267e-11   1.267e-11   -10.897   -10.897     0.000      1.80
-   NaCO3-          8.122e-16   7.833e-16   -15.090   -15.106    -0.016     -1.03
-   NaOH            4.762e-24   4.763e-24   -23.322   -23.322     0.000     (0)  
+   Na+             1.226e-04   1.182e-04    -3.912    -3.927    -0.016     -1.48
+   NaSO4-          9.443e-08   9.092e-08    -7.025    -7.041    -0.016     14.54
+   NaHCO3          1.506e-11   1.507e-11   -10.822   -10.822     0.000     28.00
+   NaOH            4.763e-24   4.764e-24   -23.322   -23.322     0.000     (0)  
 O(0)          5.111e-04
    O2              2.555e-04   2.556e-04    -3.593    -3.592     0.000     30.40
 S(-2)         0.000e+00
-   H2S             0.000e+00   0.000e+00  -137.289  -137.289     0.000     37.16
+   H2S             0.000e+00   0.000e+00  -137.289  -137.289     0.000     36.27
    HS-             0.000e+00   0.000e+00  -139.615  -139.631    -0.016     20.60
-   S-2             0.000e+00   0.000e+00  -147.886  -147.949    -0.062     (0)  
+   S-2             0.000e+00   0.000e+00  -147.887  -147.949    -0.062     (0)  
+   (H2S)2          0.000e+00   0.000e+00  -275.857  -275.857     0.000     30.09
 S(6)          2.351e-04
-   SO4-2           2.274e-04   1.970e-04    -3.643    -3.706    -0.062     14.51
-   CaSO4           5.643e-06   5.644e-06    -5.248    -5.248     0.000      7.50
-   MgSO4           1.378e-06   1.378e-06    -5.861    -5.861     0.000      5.84
-   HSO4-           4.988e-07   4.810e-07    -6.302    -6.318    -0.016     40.28
-   NaSO4-          1.209e-07   1.167e-07    -6.917    -6.933    -0.016     13.74
-   CaHSO4+         9.664e-10   9.319e-10    -9.015    -9.031    -0.016     (0)  
+   SO4-2           2.273e-04   1.969e-04    -3.643    -3.706    -0.062     14.79
+   CaSO4           5.640e-06   5.642e-06    -5.249    -5.249     0.000      7.50
+   MgSO4           1.531e-06   1.532e-06    -5.815    -5.815     0.000     -0.83
+   HSO4-           4.985e-07   4.808e-07    -6.302    -6.318    -0.016     40.28
+   NaSO4-          9.443e-08   9.092e-08    -7.025    -7.041    -0.016     14.54
+   Mg(SO4)2-2      1.143e-09   9.931e-10    -8.942    -9.003    -0.061     34.98
+   CaHSO4+         9.659e-10   9.315e-10    -9.015    -9.031    -0.016     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
@@ -529,14 +548,19 @@ S(6)          2.351e-04
   Calcite          -7.76    -16.24   -8.48  CaCO3
   CH4(g)         -142.75   -145.55   -2.80  CH4
   CO2(g)           -3.50     -4.97   -1.47  CO2
-  Dolomite        -16.13    -33.22  -17.09  CaMg(CO3)2
+  Dolomite        -16.13    -33.22  -17.08  CaMg(CO3)2
+  Epsomite         -6.49     -8.23   -1.74  MgSO4:7H2O
   Gypsum           -2.92     -7.50   -4.58  CaSO4:2H2O
   H2(g)           -41.29    -44.39   -3.10  H2
   H2O(g)           -1.50     -0.00    1.50  H2O
-  H2S(g)         -136.24   -144.23   -7.99  H2S
+  H2S(g)         -136.29   -144.23   -7.94  H2S
   Halite           -9.39     -7.82    1.57  NaCl
+  Hexahydrite      -6.67     -8.23   -1.57  MgSO4:6H2O
+  Kieserite        -7.07     -8.23   -1.16  MgSO4:H2O
+  Mirabilite      -10.32    -11.56   -1.24  Na2SO4:10H2O
   O2(g)            -0.70     -3.59   -2.89  O2	 Pressure   0.2 atm, phi 1.000
   Sulfur         -100.93    -96.05    4.88  S
+  Thenardite      -11.26    -11.56   -0.30  Na2SO4
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -555,115 +579,123 @@ Using pure phase assemblage 0.
                                                       Moles in assemblage
 Phase               SI  log IAP  log K(T, P)   Initial       Final       Delta
 
-CO2(g)           -1.50    -2.97     -1.47    1.000e+01   9.996e+00  -4.065e-03
-Calcite           0.00    -8.48     -8.48    1.000e-01   9.966e-02  -3.411e-04
-Dolomite          0.00   -17.09    -17.09    1.600e+00   1.599e+00  -1.350e-03
+CO2(g)           -1.50    -2.97     -1.47    1.000e+01   9.996e+00  -4.073e-03
+Calcite           0.00    -8.48     -8.48    1.000e-01   9.968e-02  -3.160e-04
+Dolomite          0.00   -17.08    -17.08    1.600e+00   1.599e+00  -1.366e-03
 
 -----------------------------Solution composition------------------------------
 
 	Elements           Molality       Moles
 
-	C                 7.117e-03   7.117e-03
-	Ca                1.883e-03   1.883e-03
+	C                 7.132e-03   7.132e-03
+	Ca                1.874e-03   1.874e-03
 	Cl                1.337e-04   1.337e-04
-	Mg                1.386e-03   1.386e-03
+	Mg                1.402e-03   1.402e-03
 	Na                1.227e-04   1.227e-04
 	S                 2.351e-04   2.351e-04
 
 ----------------------------Description of solution----------------------------
 
-                                       pH  =   7.047      Charge balance
-                                       pe  =  13.575      Adjusted to redox equilibrium
-      Specific Conductance (�S/cm,  25�C)  = 575
-                          Density (g/cm�)  =   0.99747
+                                       pH  =   7.048      Charge balance
+                                       pe  =  13.574      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm,  25°C)  = 588
+                          Density (g/cm³)  =   0.99747
                                Volume (L)  =   1.00305
+                        Viscosity (mPa s)  =   0.89326
                         Activity of water  =   1.000
-                 Ionic strength (mol/kgw)  =   9.638e-03
+                 Ionic strength (mol/kgw)  =   9.649e-03
                        Mass of water (kg)  =   9.999e-01
-                 Total alkalinity (eq/kg)  =   6.056e-03
-                       Total CO2 (mol/kg)  =   7.117e-03
-                         Temperature (�C)  =  25.00
-                  Electrical balance (eq)  =   2.056e-15
+                 Total alkalinity (eq/kg)  =   6.070e-03
+                       Total CO2 (mol/kg)  =   7.132e-03
+                         Temperature (°C)  =  25.00
+                  Electrical balance (eq)  =   2.096e-15
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
                                Iterations  =   9
                                   Total H  = 1.110125e+02
-                                  Total O  = 5.552494e+01
+                                  Total O  = 5.552498e+01
 
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm�/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
-   OH-             1.251e-07   1.128e-07    -6.903    -6.948    -0.045     -4.04
-   H+              9.812e-08   8.974e-08    -7.008    -7.047    -0.039      0.00
+   OH-             1.254e-07   1.130e-07    -6.902    -6.947    -0.045     -4.04
+   H+              9.790e-08   8.953e-08    -7.009    -7.048    -0.039      0.00
    H2O             5.551e+01   9.998e-01     1.744    -0.000     0.000     18.07
 C(-4)         0.000e+00
    CH4             0.000e+00   0.000e+00  -143.556  -143.555     0.001     35.46
-C(4)          7.117e-03
-   HCO3-           5.881e-03   5.331e-03    -2.231    -2.273    -0.043     24.77
-   CO2             1.073e-03   1.076e-03    -2.969    -2.968     0.001     34.43
-   CaHCO3+         8.907e-05   8.087e-05    -4.050    -4.092    -0.042      9.72
-   MgHCO3+         6.084e-05   5.494e-05    -4.216    -4.260    -0.044      5.53
-   CaCO3           5.553e-06   5.565e-06    -5.256    -5.255     0.001    -14.60
-   CO3-2           4.127e-06   2.786e-06    -5.384    -5.555    -0.171     -5.02
-   MgCO3           2.336e-06   2.341e-06    -5.631    -5.631     0.001    -17.09
-   NaHCO3          3.309e-07   3.316e-07    -6.480    -6.479     0.001      1.80
+C(4)          7.132e-03
+   HCO3-           5.895e-03   5.344e-03    -2.229    -2.272    -0.043     24.65
+   CO2             1.074e-03   1.076e-03    -2.969    -2.968     0.001     34.43
+   CaHCO3+         8.885e-05   8.066e-05    -4.051    -4.093    -0.042      9.72
+   MgHCO3+         6.157e-05   5.559e-05    -4.211    -4.255    -0.044      5.53
+   CaCO3           5.551e-06   5.563e-06    -5.256    -5.255     0.001    -14.60
+   CO3-2           4.146e-06   2.799e-06    -5.382    -5.553    -0.171     -3.79
+   MgCO3           2.369e-06   2.375e-06    -5.625    -5.624     0.001    -17.09
+   NaHCO3          3.930e-07   3.951e-07    -6.406    -6.403     0.002     28.00
    (CO2)2          2.120e-08   2.125e-08    -7.674    -7.673     0.001     68.87
-   NaCO3-          6.353e-09   5.739e-09    -8.197    -8.241    -0.044     -0.93
-Ca            1.883e-03
-   Ca+2            1.762e-03   1.189e-03    -2.754    -2.925    -0.171    -17.93
-   CaHCO3+         8.907e-05   8.087e-05    -4.050    -4.092    -0.042      9.72
-   CaSO4           2.601e-05   2.607e-05    -4.585    -4.584     0.001      7.50
-   CaCO3           5.553e-06   5.565e-06    -5.256    -5.255     0.001    -14.60
-   CaOH+           2.433e-09   2.198e-09    -8.614    -8.658    -0.044     (0)  
-   CaHSO4+         1.702e-11   1.538e-11   -10.769   -10.813    -0.044     (0)  
+Ca            1.874e-03
+   Ca+2            1.754e-03   1.183e-03    -2.756    -2.927    -0.171    -17.93
+   CaHCO3+         8.885e-05   8.066e-05    -4.051    -4.093    -0.042      9.72
+   CaSO4           2.555e-05   2.560e-05    -4.593    -4.592     0.001      7.50
+   CaCO3           5.551e-06   5.563e-06    -5.256    -5.255     0.001    -14.60
+   CaOH+           2.427e-09   2.193e-09    -8.615    -8.659    -0.044     (0)  
+   CaHSO4+         1.668e-11   1.507e-11   -10.778   -10.822    -0.044     (0)  
 Cl            1.337e-04
-   Cl-             1.337e-04   1.206e-04    -3.874    -3.918    -0.045     18.14
+   Cl-             1.337e-04   1.206e-04    -3.874    -3.919    -0.045     18.14
+   HCl             3.686e-12   3.721e-12   -11.433   -11.429     0.004     (0)  
 H(0)          0.000e+00
    H2              0.000e+00   0.000e+00   -44.395   -44.394     0.001     28.61
-Mg            1.386e-03
-   Mg+2            1.297e-03   8.807e-04    -2.887    -3.055    -0.168    -21.62
-   MgHCO3+         6.084e-05   5.494e-05    -4.216    -4.260    -0.044      5.53
-   MgSO4           2.540e-05   2.546e-05    -4.595    -4.594     0.001      5.84
-   MgCO3           2.336e-06   2.341e-06    -5.631    -5.631     0.001    -17.09
-   MgOH+           3.919e-08   3.563e-08    -7.407    -7.448    -0.041     (0)  
+Mg            1.402e-03
+   Mg+2            1.310e-03   8.890e-04    -2.883    -3.051    -0.168    -21.62
+   MgHCO3+         6.157e-05   5.559e-05    -4.211    -4.255    -0.044      5.53
+   MgSO4           2.820e-05   2.833e-05    -4.550    -4.548     0.002     -0.83
+   MgCO3           2.369e-06   2.375e-06    -5.625    -5.624     0.001    -17.09
+   MgOH+           3.965e-08   3.605e-08    -7.402    -7.443    -0.041     (0)  
+   Mg(SO4)2-2      1.653e-08   1.136e-08    -7.782    -7.945    -0.163     38.49
 Na            1.227e-04
-   Na+             1.223e-04   1.106e-04    -3.913    -3.956    -0.043     -1.38
-   NaHCO3          3.309e-07   3.316e-07    -6.480    -6.479     0.001      1.80
-   NaSO4-          7.541e-08   6.836e-08    -7.123    -7.165    -0.043     14.31
-   NaCO3-          6.353e-09   5.739e-09    -8.197    -8.241    -0.044     -0.93
-   NaOH            1.245e-21   1.247e-21   -20.905   -20.904     0.001     (0)  
+   Na+             1.222e-04   1.106e-04    -3.913    -3.956    -0.043     -1.38
+   NaHCO3          3.930e-07   3.951e-07    -6.406    -6.403     0.002     28.00
+   NaSO4-          5.900e-08   5.257e-08    -7.229    -7.279    -0.050     14.84
+   NaOH            1.247e-21   1.250e-21   -20.904   -20.903     0.001     (0)  
 O(0)          5.111e-04
    O2              2.556e-04   2.561e-04    -3.593    -3.592     0.001     30.40
 S(-2)         0.000e+00
-   HS-             0.000e+00   0.000e+00  -142.238  -142.283    -0.045     20.67
-   H2S             0.000e+00   0.000e+00  -142.389  -142.388     0.001     37.16
-   S-2             0.000e+00   0.000e+00  -147.981  -148.154    -0.172     (0)  
+   HS-             0.000e+00   0.000e+00  -142.245  -142.290    -0.045     20.67
+   H2S             0.000e+00   0.000e+00  -142.397  -142.396     0.001     36.27
+   S-2             0.000e+00   0.000e+00  -147.987  -148.160    -0.173     (0)  
+   (H2S)2          0.000e+00   0.000e+00  -286.071  -286.070     0.001     30.09
 S(6)          2.351e-04
-   SO4-2           1.836e-04   1.233e-04    -3.736    -3.909    -0.173     14.76
-   CaSO4           2.601e-05   2.607e-05    -4.585    -4.584     0.001      7.50
-   MgSO4           2.540e-05   2.546e-05    -4.595    -4.594     0.001      5.84
-   NaSO4-          7.541e-08   6.836e-08    -7.123    -7.165    -0.043     14.31
-   HSO4-           1.191e-09   1.076e-09    -8.924    -8.968    -0.044     40.34
-   CaHSO4+         1.702e-11   1.538e-11   -10.769   -10.813    -0.044     (0)  
+   SO4-2           1.812e-04   1.217e-04    -3.742    -3.915    -0.173     15.04
+   MgSO4           2.820e-05   2.833e-05    -4.550    -4.548     0.002     -0.83
+   CaSO4           2.555e-05   2.560e-05    -4.593    -4.592     0.001      7.50
+   NaSO4-          5.900e-08   5.257e-08    -7.229    -7.279    -0.050     14.84
+   Mg(SO4)2-2      1.653e-08   1.136e-08    -7.782    -7.945    -0.163     38.49
+   HSO4-           1.173e-09   1.059e-09    -8.931    -8.975    -0.044     40.34
+   CaHSO4+         1.668e-11   1.507e-11   -10.778   -10.822    -0.044     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
-  Anhydrite        -2.56     -6.83   -4.28  CaSO4
+  Anhydrite        -2.56     -6.84   -4.28  CaSO4
   Aragonite        -0.14     -8.48   -8.34  CaCO3
   Calcite           0.00     -8.48   -8.48  CaCO3
   CH4(g)         -140.75   -143.56   -2.80  CH4
   CO2(g)           -1.50     -2.97   -1.47  CO2	 Pressure   0.0 atm, phi 1.000
-  Dolomite          0.00    -17.09  -17.09  CaMg(CO3)2
-  Gypsum           -2.25     -6.83   -4.58  CaSO4:2H2O
+  Dolomite          0.00    -17.08  -17.08  CaMg(CO3)2
+  Epsomite         -5.23     -6.97   -1.74  MgSO4:7H2O
+  Gypsum           -2.26     -6.84   -4.58  CaSO4:2H2O
   H2(g)           -41.29    -44.39   -3.10  H2
   H2O(g)           -1.50     -0.00    1.50  H2O
-  H2S(g)         -141.34   -149.33   -7.99  H2S
+  H2S(g)         -141.40   -149.34   -7.94  H2S
   Halite           -9.44     -7.87    1.57  NaCl
+  Hexahydrite      -5.40     -6.97   -1.57  MgSO4:6H2O
+  Kieserite        -5.80     -6.97   -1.16  MgSO4:H2O
+  Mirabilite      -10.59    -11.83   -1.24  Na2SO4:10H2O
   O2(g)            -0.70     -3.59   -2.89  O2
-  Sulfur         -106.03   -101.14    4.88  S
+  Sulfur         -106.03   -101.15    4.88  S
+  Thenardite      -11.53    -11.83   -0.30  Na2SO4
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -911,20 +943,20 @@ Using pure phase assemblage 1.	Pure-phase assemblage after simulation 5.
 Phase               SI  log IAP  log K(T, P)   Initial       Final       Delta
 
 Calcite          -0.00    -8.48     -8.48    0.000e+00           0   0.000e+00
-Dolomite          0.00   -17.09    -17.09    1.568e+00   1.568e+00   3.623e-07
+Dolomite          0.00   -17.08    -17.08    1.569e+00   1.569e+00   3.047e-07
 
 ------------------------------Surface composition------------------------------
 
 Diffuse Double Layer Surface-Complexation Model
 
 Surf          
-	  2.268e-03  Surface charge, eq
-	  1.216e-02  sigma, C/m�
-	  4.728e-02  psi, V
-	 -1.840e+00  -F*psi/RT
-	  1.587e-01  exp(-F*psi/RT)
-	  6.000e+02  specific area, m�/g
-	  1.800e+04  m� for   3.000e+01 g
+	  2.274e-03  Surface charge, eq
+	  1.219e-02  sigma, C/m²
+	  4.736e-02  psi, V
+	 -1.843e+00  -F*psi/RT
+	  1.583e-01  exp(-F*psi/RT)
+	  6.000e+02  specific area, m²/g
+	  1.800e+04  m² for   3.000e+01 g
 
 
 Surf          
@@ -932,12 +964,12 @@ Surf
 	                                   Mole                     Log
 	Species               Moles    Fraction    Molality    Molality
 
-	SurfOH            4.963e-02       0.709   4.963e-02      -1.304
-	SurfOH2+          1.380e-02       0.197   1.380e-02      -1.860
-	SurfO-            4.090e-03       0.058   4.090e-03      -2.388
-	SurfOHAsO4-3      2.478e-03       0.035   2.478e-03      -2.606
-	SurfHAsO4-        4.289e-06       0.000   4.289e-06      -5.368
-	SurfH2AsO4        3.858e-08       0.000   3.858e-08      -7.414
+	SurfOH            4.969e-02       0.710   4.969e-02      -1.304
+	SurfOH2+          1.374e-02       0.196   1.374e-02      -1.862
+	SurfO-            4.117e-03       0.059   4.117e-03      -2.385
+	SurfOHAsO4-3      2.448e-03       0.035   2.448e-03      -2.611
+	SurfHAsO4-        4.191e-06       0.000   4.191e-06      -5.378
+	SurfH2AsO4        3.750e-08       0.000   3.750e-08      -7.426
 
 -----------------------------Exchange composition------------------------------
 
@@ -946,121 +978,129 @@ X                1.000e+00 mol
 	                               Equiv-    Equivalent      Log 
 	Species             Moles      alents      Fraction     Gamma
 
-	CaX2              3.393e-01   6.785e-01   6.785e-01    -0.171
-	MgX2              1.603e-01   3.205e-01   3.205e-01    -0.168
-	NaX               9.588e-04   9.588e-04   9.588e-04    -0.043
+	CaX2              3.379e-01   6.758e-01   6.758e-01    -0.171
+	MgX2              1.616e-01   3.232e-01   3.232e-01    -0.168
+	NaX               9.585e-04   9.585e-04   9.585e-04    -0.043
 
 -----------------------------Solution composition------------------------------
 
 	Elements           Molality       Moles
 
-	As                3.594e-10   3.593e-10
-	C                 7.117e-03   7.116e-03
-	Ca                1.869e-03   1.869e-03
+	As                3.503e-10   3.503e-10
+	C                 7.132e-03   7.131e-03
+	Ca                1.862e-03   1.861e-03
 	Cl                1.337e-04   1.337e-04
-	Mg                1.399e-03   1.399e-03
+	Mg                1.414e-03   1.414e-03
 	Na                1.227e-04   1.227e-04
 	S                 2.351e-04   2.351e-04
 
 ----------------------------Description of solution----------------------------
 
-                                       pH  =   7.047      Charge balance
-                                       pe  =  13.575      Adjusted to redox equilibrium
-      Specific Conductance (�S/cm,  25�C)  = 575
-                          Density (g/cm�)  =   0.99747
+                                       pH  =   7.048      Charge balance
+                                       pe  =  13.574      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm,  25°C)  = 588
+                          Density (g/cm³)  =   0.99747
                                Volume (L)  =   1.00305
+                        Viscosity (mPa s)  =   0.89326
                         Activity of water  =   1.000
-                 Ionic strength (mol/kgw)  =   9.636e-03
+                 Ionic strength (mol/kgw)  =   9.647e-03
                        Mass of water (kg)  =   9.999e-01
-                 Total alkalinity (eq/kg)  =   6.054e-03
-                       Total CO2 (mol/kg)  =   7.117e-03
-                         Temperature (�C)  =  25.00
-                  Electrical balance (eq)  =   6.817e-09
+                 Total alkalinity (eq/kg)  =   6.069e-03
+                       Total CO2 (mol/kg)  =   7.132e-03
+                         Temperature (°C)  =  25.00
+                  Electrical balance (eq)  =   5.593e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
                                Iterations  =  13
                                   Total H  = 1.110125e+02
-                                  Total O  = 5.552494e+01
+                                  Total O  = 5.552498e+01
 
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm�/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
-   OH-             1.250e-07   1.127e-07    -6.903    -6.948    -0.045     -4.04
-   H+              9.821e-08   8.981e-08    -7.008    -7.047    -0.039      0.00
+   OH-             1.253e-07   1.129e-07    -6.902    -6.947    -0.045     -4.04
+   H+              9.797e-08   8.960e-08    -7.009    -7.048    -0.039      0.00
    H2O             5.551e+01   9.998e-01     1.744    -0.000     0.000     18.07
-As            3.594e-10
-   HAsO4-2         2.240e-10   1.492e-10    -9.650    -9.826    -0.176     (0)  
-   H2AsO4-         1.353e-10   1.222e-10    -9.869    -9.913    -0.044     (0)  
-   AsO4-3          1.311e-14   5.254e-15   -13.882   -14.279    -0.397     (0)  
-   H3AsO4          1.904e-15   1.908e-15   -14.720   -14.719     0.001     (0)  
+As            3.503e-10
+   HAsO4-2         2.186e-10   1.456e-10    -9.660    -9.837    -0.177     (0)  
+   H2AsO4-         1.317e-10   1.190e-10    -9.880    -9.925    -0.044     (0)  
+   AsO4-3          1.282e-14   5.138e-15   -13.892   -14.289    -0.397     (0)  
+   H3AsO4          1.848e-15   1.852e-15   -14.733   -14.732     0.001     (0)  
 C(-4)         0.000e+00
    CH4             0.000e+00   0.000e+00  -143.556  -143.555     0.001     35.46
-C(4)          7.117e-03
-   HCO3-           5.880e-03   5.330e-03    -2.231    -2.273    -0.043     24.77
-   CO2             1.074e-03   1.077e-03    -2.969    -2.968     0.001     34.43
-   CaHCO3+         8.840e-05   8.026e-05    -4.054    -4.096    -0.042      9.72
-   MgHCO3+         6.141e-05   5.545e-05    -4.212    -4.256    -0.044      5.53
-   CaCO3           5.506e-06   5.518e-06    -5.259    -5.258     0.001    -14.60
-   CO3-2           4.122e-06   2.783e-06    -5.385    -5.555    -0.171     -5.02
-   MgCO3           2.356e-06   2.361e-06    -5.628    -5.627     0.001    -17.09
-   NaHCO3          3.309e-07   3.316e-07    -6.480    -6.479     0.001      1.80
-   (CO2)2          2.123e-08   2.127e-08    -7.673    -7.672     0.001     68.87
-   NaCO3-          6.347e-09   5.734e-09    -8.197    -8.242    -0.044     -0.93
-Ca            1.869e-03
-   Ca+2            1.749e-03   1.180e-03    -2.757    -2.928    -0.171    -17.93
-   CaHCO3+         8.840e-05   8.026e-05    -4.054    -4.096    -0.042      9.72
-   CaSO4           2.582e-05   2.587e-05    -4.588    -4.587     0.001      7.50
-   CaCO3           5.506e-06   5.518e-06    -5.259    -5.258     0.001    -14.60
-   CaOH+           2.413e-09   2.180e-09    -8.617    -8.661    -0.044     (0)  
-   CaHSO4+         1.691e-11   1.527e-11   -10.772   -10.816    -0.044     (0)  
+C(4)          7.132e-03
+   HCO3-           5.894e-03   5.343e-03    -2.230    -2.272    -0.043     24.65
+   CO2             1.075e-03   1.076e-03    -2.969    -2.968     0.001     34.43
+   CaHCO3+         8.825e-05   8.012e-05    -4.054    -4.096    -0.042      9.72
+   MgHCO3+         6.207e-05   5.604e-05    -4.207    -4.251    -0.044      5.53
+   CaCO3           5.510e-06   5.522e-06    -5.259    -5.258     0.001    -14.60
+   CO3-2           4.143e-06   2.797e-06    -5.383    -5.553    -0.171     -3.79
+   MgCO3           2.387e-06   2.392e-06    -5.622    -5.621     0.001    -17.09
+   NaHCO3          3.930e-07   3.951e-07    -6.406    -6.403     0.002     28.00
+   (CO2)2          2.122e-08   2.127e-08    -7.673    -7.672     0.001     68.87
+Ca            1.862e-03
+   Ca+2            1.742e-03   1.175e-03    -2.759    -2.930    -0.171    -17.93
+   CaHCO3+         8.825e-05   8.012e-05    -4.054    -4.096    -0.042      9.72
+   CaSO4           2.537e-05   2.543e-05    -4.596    -4.595     0.001      7.50
+   CaCO3           5.510e-06   5.522e-06    -5.259    -5.258     0.001    -14.60
+   CaOH+           2.410e-09   2.177e-09    -8.618    -8.662    -0.044     (0)  
+   CaHSO4+         1.658e-11   1.498e-11   -10.780   -10.825    -0.044     (0)  
 Cl            1.337e-04
-   Cl-             1.337e-04   1.206e-04    -3.874    -3.918    -0.045     18.14
+   Cl-             1.337e-04   1.206e-04    -3.874    -3.919    -0.045     18.14
+   HCl             3.688e-12   3.723e-12   -11.433   -11.429     0.004     (0)  
 H(0)          0.000e+00
    H2              0.000e+00   0.000e+00   -44.395   -44.394     0.001     28.61
-Mg            1.399e-03
-   Mg+2            1.310e-03   8.891e-04    -2.883    -3.051    -0.168    -21.62
-   MgHCO3+         6.141e-05   5.545e-05    -4.212    -4.256    -0.044      5.53
-   MgSO4           2.564e-05   2.569e-05    -4.591    -4.590     0.001      5.84
-   MgCO3           2.356e-06   2.361e-06    -5.628    -5.627     0.001    -17.09
-   MgOH+           3.953e-08   3.593e-08    -7.403    -7.444    -0.041     (0)  
+Mg            1.414e-03
+   Mg+2            1.321e-03   8.965e-04    -2.879    -3.047    -0.168    -21.62
+   MgHCO3+         6.207e-05   5.604e-05    -4.207    -4.251    -0.044      5.53
+   MgSO4           2.843e-05   2.856e-05    -4.546    -4.544     0.002     -0.83
+   MgCO3           2.387e-06   2.392e-06    -5.622    -5.621     0.001    -17.09
+   MgOH+           3.996e-08   3.632e-08    -7.398    -7.440    -0.041     (0)  
+   Mg(SO4)2-2      1.666e-08   1.144e-08    -7.778    -7.941    -0.163     38.49
 Na            1.227e-04
-   Na+             1.223e-04   1.106e-04    -3.913    -3.956    -0.043     -1.38
-   NaHCO3          3.309e-07   3.316e-07    -6.480    -6.479     0.001      1.80
-   NaSO4-          7.541e-08   6.836e-08    -7.123    -7.165    -0.043     14.31
-   NaCO3-          6.347e-09   5.734e-09    -8.197    -8.242    -0.044     -0.93
-   NaOH            1.244e-21   1.247e-21   -20.905   -20.904     0.001     (0)  
+   Na+             1.222e-04   1.106e-04    -3.913    -3.956    -0.043     -1.38
+   NaHCO3          3.930e-07   3.951e-07    -6.406    -6.403     0.002     28.00
+   NaSO4-          5.899e-08   5.256e-08    -7.229    -7.279    -0.050     14.84
+   NaOH            1.246e-21   1.249e-21   -20.904   -20.903     0.001     (0)  
 O(0)          5.111e-04
    O2              2.556e-04   2.561e-04    -3.593    -3.592     0.001     30.40
 S(-2)         0.000e+00
-   HS-             0.000e+00   0.000e+00  -142.238  -142.283    -0.045     20.67
-   H2S             0.000e+00   0.000e+00  -142.389  -142.388     0.001     37.16
-   S-2             0.000e+00   0.000e+00  -147.982  -148.154    -0.172     (0)  
+   HS-             0.000e+00   0.000e+00  -142.244  -142.289    -0.045     20.67
+   H2S             0.000e+00   0.000e+00  -142.396  -142.395     0.001     36.27
+   S-2             0.000e+00   0.000e+00  -147.987  -148.160    -0.173     (0)  
+   (H2S)2          0.000e+00   0.000e+00  -286.070  -286.069     0.001     30.09
 S(6)          2.351e-04
-   SO4-2           1.835e-04   1.233e-04    -3.736    -3.909    -0.173     14.76
-   CaSO4           2.582e-05   2.587e-05    -4.588    -4.587     0.001      7.50
-   MgSO4           2.564e-05   2.569e-05    -4.591    -4.590     0.001      5.84
-   NaSO4-          7.541e-08   6.836e-08    -7.123    -7.165    -0.043     14.31
-   HSO4-           1.192e-09   1.076e-09    -8.924    -8.968    -0.044     40.34
-   CaHSO4+         1.691e-11   1.527e-11   -10.772   -10.816    -0.044     (0)  
+   SO4-2           1.812e-04   1.217e-04    -3.742    -3.915    -0.173     15.04
+   MgSO4           2.843e-05   2.856e-05    -4.546    -4.544     0.002     -0.83
+   CaSO4           2.537e-05   2.543e-05    -4.596    -4.595     0.001      7.50
+   NaSO4-          5.899e-08   5.256e-08    -7.229    -7.279    -0.050     14.84
+   Mg(SO4)2-2      1.666e-08   1.144e-08    -7.778    -7.941    -0.163     38.49
+   HSO4-           1.173e-09   1.060e-09    -8.931    -8.975    -0.044     40.34
+   CaHSO4+         1.658e-11   1.498e-11   -10.780   -10.825    -0.044     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
-  Anhydrite        -2.56     -6.84   -4.28  CaSO4
+  Anhydrite        -2.57     -6.84   -4.28  CaSO4
   Aragonite        -0.15     -8.48   -8.34  CaCO3
   Calcite          -0.00     -8.48   -8.48  CaCO3
   CH4(g)         -140.75   -143.55   -2.80  CH4
   CO2(g)           -1.50     -2.97   -1.47  CO2
-  Dolomite          0.00    -17.09  -17.09  CaMg(CO3)2
-  Gypsum           -2.25     -6.84   -4.58  CaSO4:2H2O
+  Dolomite          0.00    -17.08  -17.08  CaMg(CO3)2
+  Epsomite         -5.22     -6.96   -1.74  MgSO4:7H2O
+  Gypsum           -2.26     -6.84   -4.58  CaSO4:2H2O
   H2(g)           -41.29    -44.39   -3.10  H2
   H2O(g)           -1.50     -0.00    1.50  H2O
-  H2S(g)         -141.34   -149.33   -7.99  H2S
+  H2S(g)         -141.40   -149.34   -7.94  H2S
   Halite           -9.44     -7.87    1.57  NaCl
+  Hexahydrite      -5.40     -6.96   -1.57  MgSO4:6H2O
+  Kieserite        -5.80     -6.96   -1.16  MgSO4:H2O
+  Mirabilite      -10.59    -11.83   -1.24  Na2SO4:10H2O
   O2(g)            -0.70     -3.59   -2.89  O2
-  Sulfur         -106.03   -101.14    4.88  S
+  Sulfur         -106.03   -101.15    4.88  S
+  Thenardite      -11.53    -11.83   -0.30  Na2SO4
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -1073,7 +1113,3 @@ End of simulation.
 Reading input data for simulation 6.
 ------------------------------------
 
--------------------------------
-End of Run after 0.106 Seconds.
--------------------------------
-
diff --git a/ex14.sel b/ex14.sel
index 21dc20cc..bbfcec5b 100644
--- a/ex14.sel
+++ b/ex14.sel
@@ -1,202 +1,202 @@
         step	        m_Ca	        m_Mg	        m_Na	     umol_As	          pH	mmol_sorbedAs	
-           1	  4.6445e-01	  1.6199e-01	  5.4020e+00	  2.5000e-02	  5.8852e+00	  0.0000e+00	
-           1	  3.4330e-04	  2.4396e-04	  9.3322e-02	  1.5374e-03	  7.2244e+00	  2.5220e+00	
-           2	  2.8378e-05	  1.9029e-05	  2.3438e-02	  1.8099e-01	  8.6638e+00	  2.5218e+00	
-           3	  1.5125e-05	  9.3869e-06	  1.4671e-02	  1.1874e+00	  9.1652e+00	  2.5206e+00	
-           4	  1.3203e-05	  7.9863e-06	  1.2636e-02	  1.9995e+00	  9.3067e+00	  2.5186e+00	
-           5	  1.2796e-05	  7.6909e-06	  1.1843e-02	  2.3254e+00	  9.3475e+00	  2.5163e+00	
-           6	  1.2832e-05	  7.7187e-06	  1.1443e-02	  2.3686e+00	  9.3517e+00	  2.5139e+00	
-           7	  1.3044e-05	  7.8764e-06	  1.1198e-02	  2.2855e+00	  9.3410e+00	  2.5117e+00	
-           8	  1.3342e-05	  8.0957e-06	  1.1024e-02	  2.1549e+00	  9.3241e+00	  2.5095e+00	
-           9	  1.3684e-05	  8.3485e-06	  1.0885e-02	  2.0118e+00	  9.3045e+00	  2.5075e+00	
-          10	  1.4056e-05	  8.6224e-06	  1.0764e-02	  1.8704e+00	  9.2840e+00	  2.5056e+00	
-          11	  1.4449e-05	  8.9121e-06	  1.0655e-02	  1.7362e+00	  9.2632e+00	  2.5039e+00	
-          12	  1.4861e-05	  9.2154e-06	  1.0554e-02	  1.6107e+00	  9.2424e+00	  2.5023e+00	
-          13	  1.5290e-05	  9.5320e-06	  1.0459e-02	  1.4941e+00	  9.2216e+00	  2.5008e+00	
-          14	  1.5738e-05	  9.8619e-06	  1.0370e-02	  1.3860e+00	  9.2011e+00	  2.4994e+00	
-          15	  1.6204e-05	  1.0206e-05	  1.0285e-02	  1.2857e+00	  9.1806e+00	  2.4981e+00	
-          16	  1.6691e-05	  1.0564e-05	  1.0205e-02	  1.1928e+00	  9.1602e+00	  2.4969e+00	
-          17	  1.7198e-05	  1.0938e-05	  1.0128e-02	  1.1065e+00	  9.1400e+00	  2.4958e+00	
-          18	  1.7728e-05	  1.1329e-05	  1.0055e-02	  1.0264e+00	  9.1198e+00	  2.4948e+00	
-          19	  1.8282e-05	  1.1737e-05	  9.9848e-03	  9.5190e-01	  9.0996e+00	  2.4938e+00	
-          20	  1.8861e-05	  1.2164e-05	  9.9179e-03	  8.8267e-01	  9.0795e+00	  2.4929e+00	
-          21	  1.9467e-05	  1.2611e-05	  9.8538e-03	  8.1826e-01	  9.0595e+00	  2.4921e+00	
-          22	  2.0103e-05	  1.3079e-05	  9.7923e-03	  7.5833e-01	  9.0394e+00	  2.4914e+00	
-          23	  2.0768e-05	  1.3570e-05	  9.7333e-03	  7.0254e-01	  9.0193e+00	  2.4907e+00	
-          24	  2.1467e-05	  1.4084e-05	  9.6765e-03	  6.5060e-01	  8.9992e+00	  2.4900e+00	
-          25	  2.2200e-05	  1.4625e-05	  9.6219e-03	  6.0224e-01	  8.9790e+00	  2.4894e+00	
-          26	  2.2971e-05	  1.5193e-05	  9.5693e-03	  5.5721e-01	  8.9588e+00	  2.4889e+00	
-          27	  2.3781e-05	  1.5790e-05	  9.5185e-03	  5.1528e-01	  8.9385e+00	  2.4883e+00	
-          28	  2.4634e-05	  1.6419e-05	  9.4694e-03	  4.7623e-01	  8.9182e+00	  2.4879e+00	
-          29	  2.5532e-05	  1.7081e-05	  9.4220e-03	  4.3988e-01	  8.8977e+00	  2.4874e+00	
-          30	  2.6478e-05	  1.7779e-05	  9.3760e-03	  4.0605e-01	  8.8772e+00	  2.4870e+00	
-          31	  2.7477e-05	  1.8515e-05	  9.3315e-03	  3.7456e-01	  8.8565e+00	  2.4866e+00	
-          32	  2.8531e-05	  1.9292e-05	  9.2883e-03	  3.4527e-01	  8.8357e+00	  2.4863e+00	
-          33	  2.9645e-05	  2.0113e-05	  9.2462e-03	  3.1803e-01	  8.8148e+00	  2.4860e+00	
-          34	  3.0822e-05	  2.0981e-05	  9.2053e-03	  2.9271e-01	  8.7938e+00	  2.4857e+00	
-          35	  3.2069e-05	  2.1900e-05	  9.1654e-03	  2.6918e-01	  8.7726e+00	  2.4854e+00	
-          36	  3.3389e-05	  2.2873e-05	  9.1264e-03	  2.4733e-01	  8.7512e+00	  2.4852e+00	
-          37	  3.4788e-05	  2.3904e-05	  9.0883e-03	  2.2705e-01	  8.7296e+00	  2.4849e+00	
-          38	  3.6272e-05	  2.4998e-05	  9.0509e-03	  2.0824e-01	  8.7079e+00	  2.4847e+00	
-          39	  3.7849e-05	  2.6161e-05	  9.0142e-03	  1.9080e-01	  8.6859e+00	  2.4845e+00	
-          40	  3.9524e-05	  2.7396e-05	  8.9781e-03	  1.7464e-01	  8.6638e+00	  2.4844e+00	
-          41	  4.1307e-05	  2.8710e-05	  8.9424e-03	  1.5969e-01	  8.6414e+00	  2.4842e+00	
-          42	  4.3204e-05	  3.0109e-05	  8.9072e-03	  1.4586e-01	  8.6188e+00	  2.4841e+00	
-          43	  4.5227e-05	  3.1600e-05	  8.8723e-03	  1.3308e-01	  8.5960e+00	  2.4839e+00	
-          44	  4.7385e-05	  3.3190e-05	  8.8375e-03	  1.2128e-01	  8.5729e+00	  2.4838e+00	
-          45	  4.9689e-05	  3.4889e-05	  8.8029e-03	  1.1039e-01	  8.5496e+00	  2.4837e+00	
-          46	  5.2151e-05	  3.6704e-05	  8.7684e-03	  1.0036e-01	  8.5260e+00	  2.4836e+00	
-          47	  5.4786e-05	  3.8647e-05	  8.7337e-03	  9.1131e-02	  8.5021e+00	  2.4835e+00	
-          48	  5.7607e-05	  4.0727e-05	  8.6988e-03	  8.2642e-02	  8.4779e+00	  2.4834e+00	
-          49	  6.0632e-05	  4.2957e-05	  8.6636e-03	  7.4844e-02	  8.4535e+00	  2.4834e+00	
-          50	  6.3879e-05	  4.5350e-05	  8.6280e-03	  6.7692e-02	  8.4287e+00	  2.4833e+00	
-          51	  6.7366e-05	  4.7921e-05	  8.5918e-03	  6.1139e-02	  8.4036e+00	  2.4832e+00	
-          52	  7.1116e-05	  5.0686e-05	  8.5549e-03	  5.5143e-02	  8.3782e+00	  2.4832e+00	
-          53	  7.5154e-05	  5.3663e-05	  8.5170e-03	  4.9665e-02	  8.3525e+00	  2.4831e+00	
-          54	  7.9505e-05	  5.6870e-05	  8.4782e-03	  4.4666e-02	  8.3264e+00	  2.4831e+00	
-          55	  8.4198e-05	  6.0331e-05	  8.4382e-03	  4.0112e-02	  8.2999e+00	  2.4830e+00	
-          56	  8.9267e-05	  6.4068e-05	  8.3967e-03	  3.5970e-02	  8.2732e+00	  2.4830e+00	
-          57	  9.4747e-05	  6.8108e-05	  8.3536e-03	  3.2207e-02	  8.2460e+00	  2.4830e+00	
-          58	  1.0068e-04	  7.2479e-05	  8.3087e-03	  2.8796e-02	  8.2185e+00	  2.4829e+00	
-          59	  1.0710e-04	  7.7215e-05	  8.2618e-03	  2.5708e-02	  8.1906e+00	  2.4829e+00	
-          60	  1.1406e-04	  8.2350e-05	  8.2125e-03	  2.2918e-02	  8.1624e+00	  2.4829e+00	
-          61	  1.2162e-04	  8.7923e-05	  8.1606e-03	  2.0401e-02	  8.1338e+00	  2.4829e+00	
-          62	  1.2983e-04	  9.3976e-05	  8.1057e-03	  1.8135e-02	  8.1048e+00	  2.4828e+00	
-          63	  1.3876e-04	  1.0056e-04	  8.0477e-03	  1.6100e-02	  8.0754e+00	  2.4828e+00	
-          64	  1.4847e-04	  1.0772e-04	  7.9860e-03	  1.4274e-02	  8.0457e+00	  2.4828e+00	
-          65	  1.5904e-04	  1.1551e-04	  7.9203e-03	  1.2640e-02	  8.0156e+00	  2.4828e+00	
-          66	  1.7055e-04	  1.2400e-04	  7.8503e-03	  1.1180e-02	  7.9852e+00	  2.4828e+00	
-          67	  1.8310e-04	  1.3326e-04	  7.7754e-03	  9.8787e-03	  7.9545e+00	  2.4828e+00	
-          68	  1.9678e-04	  1.4334e-04	  7.6953e-03	  8.7213e-03	  7.9235e+00	  2.4828e+00	
-          69	  2.1170e-04	  1.5434e-04	  7.6094e-03	  7.6939e-03	  7.8922e+00	  2.4828e+00	
-          70	  2.2795e-04	  1.6633e-04	  7.5173e-03	  6.7838e-03	  7.8607e+00	  2.4828e+00	
-          71	  2.4567e-04	  1.7939e-04	  7.4184e-03	  5.9792e-03	  7.8290e+00	  2.4828e+00	
-          72	  2.6497e-04	  1.9363e-04	  7.3122e-03	  5.2695e-03	  7.7972e+00	  2.4828e+00	
-          73	  2.8598e-04	  2.0912e-04	  7.1983e-03	  4.6446e-03	  7.7652e+00	  2.4827e+00	
-          74	  3.0883e-04	  2.2596e-04	  7.0761e-03	  4.0956e-03	  7.7332e+00	  2.4827e+00	
-          75	  3.3363e-04	  2.4425e-04	  6.9451e-03	  3.6140e-03	  7.7013e+00	  2.4827e+00	
-          76	  3.6051e-04	  2.6408e-04	  6.8049e-03	  3.1925e-03	  7.6694e+00	  2.4827e+00	
-          77	  3.8959e-04	  2.8552e-04	  6.6552e-03	  2.8241e-03	  7.6377e+00	  2.4827e+00	
-          78	  4.2095e-04	  3.0865e-04	  6.4957e-03	  2.5027e-03	  7.6063e+00	  2.4827e+00	
-          79	  4.5468e-04	  3.3352e-04	  6.3263e-03	  2.2226e-03	  7.5752e+00	  2.4827e+00	
-          80	  4.9083e-04	  3.6018e-04	  6.1469e-03	  1.9789e-03	  7.5446e+00	  2.4827e+00	
-          81	  5.2942e-04	  3.8864e-04	  5.9576e-03	  1.7671e-03	  7.5145e+00	  2.4827e+00	
-          82	  5.7044e-04	  4.1888e-04	  5.7588e-03	  1.5832e-03	  7.4850e+00	  2.4827e+00	
-          83	  6.1382e-04	  4.5087e-04	  5.5509e-03	  1.4236e-03	  7.4563e+00	  2.4827e+00	
-          84	  6.5945e-04	  4.8452e-04	  5.3348e-03	  1.2852e-03	  7.4284e+00	  2.4827e+00	
-          85	  7.0691e-04	  5.1999e-04	  5.1110e-03	  1.1651e-03	  7.4014e+00	  2.4827e+00	
-          86	  7.5562e-04	  5.5750e-04	  4.8807e-03	  1.0607e-03	  7.3753e+00	  2.4827e+00	
-          87	  8.0589e-04	  5.9627e-04	  4.6455e-03	  9.7033e-04	  7.3503e+00	  2.4827e+00	
-          88	  8.5741e-04	  6.3604e-04	  4.4070e-03	  8.9199e-04	  7.3265e+00	  2.4827e+00	
-          89	  9.0983e-04	  6.7656e-04	  4.1667e-03	  8.2410e-04	  7.3038e+00	  2.4827e+00	
-          90	  9.6276e-04	  7.1752e-04	  3.9262e-03	  7.6524e-04	  7.2824e+00	  2.4827e+00	
-          91	  1.0158e-03	  7.5861e-04	  3.6873e-03	  7.1415e-04	  7.2623e+00	  2.4827e+00	
-          92	  1.0686e-03	  7.9954e-04	  3.4516e-03	  6.6979e-04	  7.2433e+00	  2.4827e+00	
-          93	  1.1208e-03	  8.3999e-04	  3.2206e-03	  6.3123e-04	  7.2257e+00	  2.4827e+00	
-          94	  1.1719e-03	  8.7967e-04	  2.9958e-03	  5.9767e-04	  7.2093e+00	  2.4827e+00	
-          95	  1.2217e-03	  9.1831e-04	  2.7786e-03	  5.6844e-04	  7.1940e+00	  2.4827e+00	
-          96	  1.2698e-03	  9.5569e-04	  2.5700e-03	  5.4295e-04	  7.1800e+00	  2.4827e+00	
-          97	  1.3160e-03	  9.9158e-04	  2.3709e-03	  5.2070e-04	  7.1671e+00	  2.4827e+00	
-          98	  1.3601e-03	  1.0258e-03	  2.1821e-03	  5.0126e-04	  7.1552e+00	  2.4827e+00	
-          99	  1.4019e-03	  1.0583e-03	  2.0039e-03	  4.8424e-04	  7.1444e+00	  2.4827e+00	
-         100	  1.4413e-03	  1.0889e-03	  1.8368e-03	  4.6934e-04	  7.1345e+00	  2.4827e+00	
-         101	  1.4783e-03	  1.1176e-03	  1.6808e-03	  4.5628e-04	  7.1255e+00	  2.4827e+00	
-         102	  1.5129e-03	  1.1444e-03	  1.5358e-03	  4.4482e-04	  7.1173e+00	  2.4827e+00	
-         103	  1.5449e-03	  1.1693e-03	  1.4017e-03	  4.3475e-04	  7.1100e+00	  2.4827e+00	
-         104	  1.5746e-03	  1.1923e-03	  1.2781e-03	  4.2590e-04	  7.1033e+00	  2.4827e+00	
-         105	  1.6019e-03	  1.2134e-03	  1.1647e-03	  4.1811e-04	  7.0973e+00	  2.4827e+00	
-         106	  1.6270e-03	  1.2328e-03	  1.0608e-03	  4.1125e-04	  7.0919e+00	  2.4827e+00	
-         107	  1.6500e-03	  1.2505e-03	  9.6613e-04	  4.0521e-04	  7.0870e+00	  2.4827e+00	
-         108	  1.6710e-03	  1.2667e-03	  8.7997e-04	  3.9988e-04	  7.0826e+00	  2.4827e+00	
-         109	  1.6900e-03	  1.2813e-03	  8.0180e-04	  3.9517e-04	  7.0787e+00	  2.4827e+00	
-         110	  1.7074e-03	  1.2946e-03	  7.3103e-04	  3.9102e-04	  7.0752e+00	  2.4827e+00	
-         111	  1.7231e-03	  1.3066e-03	  6.6710e-04	  3.8736e-04	  7.0720e+00	  2.4827e+00	
-         112	  1.7372e-03	  1.3175e-03	  6.0946e-04	  3.8412e-04	  7.0692e+00	  2.4827e+00	
-         113	  1.7500e-03	  1.3272e-03	  5.5757e-04	  3.8125e-04	  7.0667e+00	  2.4827e+00	
-         114	  1.7616e-03	  1.3359e-03	  5.1093e-04	  3.7872e-04	  7.0645e+00	  2.4827e+00	
-         115	  1.7720e-03	  1.3438e-03	  4.6907e-04	  3.7648e-04	  7.0625e+00	  2.4827e+00	
-         116	  1.7813e-03	  1.3508e-03	  4.3155e-04	  3.7450e-04	  7.0607e+00	  2.4827e+00	
-         117	  1.7897e-03	  1.3571e-03	  3.9794e-04	  3.7274e-04	  7.0591e+00	  2.4827e+00	
-         118	  1.7972e-03	  1.3627e-03	  3.6788e-04	  3.7119e-04	  7.0577e+00	  2.4827e+00	
-         119	  1.8040e-03	  1.3676e-03	  3.4101e-04	  3.6982e-04	  7.0565e+00	  2.4827e+00	
-         120	  1.8100e-03	  1.3721e-03	  3.1702e-04	  3.6860e-04	  7.0553e+00	  2.4827e+00	
-         121	  1.8155e-03	  1.3760e-03	  2.9560e-04	  3.6752e-04	  7.0543e+00	  2.4827e+00	
-         122	  1.8203e-03	  1.3795e-03	  2.7650e-04	  3.6656e-04	  7.0535e+00	  2.4827e+00	
-         123	  1.8247e-03	  1.3826e-03	  2.5947e-04	  3.6572e-04	  7.0527e+00	  2.4827e+00	
-         124	  1.8286e-03	  1.3854e-03	  2.4430e-04	  3.6497e-04	  7.0520e+00	  2.4827e+00	
-         125	  1.8321e-03	  1.3878e-03	  2.3079e-04	  3.6430e-04	  7.0514e+00	  2.4827e+00	
-         126	  1.8352e-03	  1.3900e-03	  2.1876e-04	  3.6372e-04	  7.0508e+00	  2.4827e+00	
-         127	  1.8380e-03	  1.3919e-03	  2.0806e-04	  3.6320e-04	  7.0503e+00	  2.4827e+00	
-         128	  1.8405e-03	  1.3935e-03	  1.9854e-04	  3.6273e-04	  7.0499e+00	  2.4827e+00	
-         129	  1.8427e-03	  1.3950e-03	  1.9007e-04	  3.6233e-04	  7.0495e+00	  2.4827e+00	
-         130	  1.8448e-03	  1.3963e-03	  1.8254e-04	  3.6196e-04	  7.0492e+00	  2.4827e+00	
-         131	  1.8466e-03	  1.3974e-03	  1.7584e-04	  3.6164e-04	  7.0488e+00	  2.4827e+00	
-         132	  1.8482e-03	  1.3984e-03	  1.6989e-04	  3.6136e-04	  7.0486e+00	  2.4827e+00	
-         133	  1.8497e-03	  1.3993e-03	  1.6461e-04	  3.6111e-04	  7.0483e+00	  2.4827e+00	
-         134	  1.8510e-03	  1.4000e-03	  1.5991e-04	  3.6088e-04	  7.0481e+00	  2.4827e+00	
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+          67	  1.7646e-04	  1.3055e-04	  7.8163e-03	  1.0206e-02	  7.9700e+00	  2.4525e+00	
+          68	  1.8956e-04	  1.4037e-04	  7.7391e-03	  9.0127e-03	  7.9391e+00	  2.4525e+00	
+          69	  2.0385e-04	  1.5109e-04	  7.6564e-03	  7.9523e-03	  7.9079e+00	  2.4525e+00	
+          70	  2.1943e-04	  1.6277e-04	  7.5675e-03	  7.0121e-03	  7.8764e+00	  2.4525e+00	
+          71	  2.3641e-04	  1.7551e-04	  7.4721e-03	  6.1803e-03	  7.8448e+00	  2.4525e+00	
+          72	  2.5491e-04	  1.8938e-04	  7.3695e-03	  5.4460e-03	  7.8129e+00	  2.4525e+00	
+          73	  2.7506e-04	  2.0449e-04	  7.2594e-03	  4.7990e-03	  7.7810e+00	  2.4525e+00	
+          74	  2.9698e-04	  2.2093e-04	  7.1411e-03	  4.2301e-03	  7.7490e+00	  2.4525e+00	
+          75	  3.2079e-04	  2.3879e-04	  7.0142e-03	  3.7309e-03	  7.7170e+00	  2.4525e+00	
+          76	  3.4663e-04	  2.5817e-04	  6.8783e-03	  3.2935e-03	  7.6850e+00	  2.4525e+00	
+          77	  3.7460e-04	  2.7915e-04	  6.7329e-03	  2.9111e-03	  7.6532e+00	  2.4525e+00	
+          78	  4.0481e-04	  3.0180e-04	  6.5777e-03	  2.5772e-03	  7.6216e+00	  2.4525e+00	
+          79	  4.3735e-04	  3.2620e-04	  6.4126e-03	  2.2861e-03	  7.5903e+00	  2.4525e+00	
+          80	  4.7228e-04	  3.5239e-04	  6.2375e-03	  2.0328e-03	  7.5594e+00	  2.4525e+00	
+          81	  5.0964e-04	  3.8040e-04	  6.0523e-03	  1.8125e-03	  7.5290e+00	  2.4525e+00	
+          82	  5.4942e-04	  4.1023e-04	  5.8574e-03	  1.6212e-03	  7.4993e+00	  2.4525e+00	
+          83	  5.9159e-04	  4.4185e-04	  5.6532e-03	  1.4552e-03	  7.4702e+00	  2.4525e+00	
+          84	  6.3606e-04	  4.7519e-04	  5.4403e-03	  1.3112e-03	  7.4419e+00	  2.4525e+00	
+          85	  6.8269e-04	  5.1015e-04	  5.2195e-03	  1.1863e-03	  7.4144e+00	  2.4524e+00	
+          86	  7.3129e-04	  5.4658e-04	  4.9919e-03	  1.0781e-03	  7.3880e+00	  2.4524e+00	
+          87	  7.8148e-04	  5.8445e-04	  4.7587e-03	  9.8433e-04	  7.3626e+00	  2.4524e+00	
+          88	  8.3234e-04	  6.2418e-04	  4.5208e-03	  9.0282e-04	  7.3382e+00	  2.4524e+00	
+          89	  8.8427e-04	  6.6480e-04	  4.2805e-03	  8.3217e-04	  7.3150e+00	  2.4524e+00	
+          90	  9.3689e-04	  7.0600e-04	  4.0393e-03	  7.7092e-04	  7.2930e+00	  2.4524e+00	
+          91	  9.8982e-04	  7.4749e-04	  3.7990e-03	  7.1779e-04	  7.2722e+00	  2.4524e+00	
+          92	  1.0426e-03	  7.8893e-04	  3.5610e-03	  6.7168e-04	  7.2528e+00	  2.4524e+00	
+          93	  1.0950e-03	  8.3003e-04	  3.3272e-03	  6.3161e-04	  7.2345e+00	  2.4524e+00	
+          94	  1.1465e-03	  8.7047e-04	  3.0990e-03	  5.9677e-04	  7.2175e+00	  2.4524e+00	
+          95	  1.1967e-03	  9.0999e-04	  2.8778e-03	  5.6644e-04	  7.2018e+00	  2.4524e+00	
+          96	  1.2455e-03	  9.4832e-04	  2.6648e-03	  5.4001e-04	  7.1872e+00	  2.4524e+00	
+          97	  1.2924e-03	  9.8524e-04	  2.4609e-03	  5.1695e-04	  7.1738e+00	  2.4524e+00	
+          98	  1.3373e-03	  1.0206e-03	  2.2671e-03	  4.9681e-04	  7.1614e+00	  2.4524e+00	
+          99	  1.3800e-03	  1.0542e-03	  2.0838e-03	  4.7920e-04	  7.1502e+00	  2.4524e+00	
+         100	  1.4204e-03	  1.0859e-03	  1.9114e-03	  4.6379e-04	  7.1398e+00	  2.4524e+00	
+         101	  1.4583e-03	  1.1157e-03	  1.7502e-03	  4.5028e-04	  7.1305e+00	  2.4524e+00	
+         102	  1.4938e-03	  1.1436e-03	  1.6001e-03	  4.3843e-04	  7.1219e+00	  2.4524e+00	
+         103	  1.5268e-03	  1.1696e-03	  1.4610e-03	  4.2803e-04	  7.1142e+00	  2.4524e+00	
+         104	  1.5574e-03	  1.1936e-03	  1.3326e-03	  4.1889e-04	  7.1072e+00	  2.4524e+00	
+         105	  1.5857e-03	  1.2158e-03	  1.2145e-03	  4.1085e-04	  7.1009e+00	  2.4524e+00	
+         106	  1.6116e-03	  1.2361e-03	  1.1063e-03	  4.0378e-04	  7.0953e+00	  2.4524e+00	
+         107	  1.6354e-03	  1.2547e-03	  1.0075e-03	  3.9755e-04	  7.0902e+00	  2.4524e+00	
+         108	  1.6572e-03	  1.2717e-03	  9.1753e-04	  3.9205e-04	  7.0856e+00	  2.4524e+00	
+         109	  1.6770e-03	  1.2872e-03	  8.3580e-04	  3.8721e-04	  7.0815e+00	  2.4524e+00	
+         110	  1.6949e-03	  1.3012e-03	  7.6174e-04	  3.8293e-04	  7.0778e+00	  2.4524e+00	
+         111	  1.7112e-03	  1.3139e-03	  6.9479e-04	  3.7915e-04	  7.0745e+00	  2.4524e+00	
+         112	  1.7260e-03	  1.3253e-03	  6.3437e-04	  3.7582e-04	  7.0715e+00	  2.4524e+00	
+         113	  1.7393e-03	  1.3356e-03	  5.7995e-04	  3.7287e-04	  7.0689e+00	  2.4524e+00	
+         114	  1.7513e-03	  1.3449e-03	  5.3101e-04	  3.7026e-04	  7.0665e+00	  2.4524e+00	
+         115	  1.7621e-03	  1.3532e-03	  4.8706e-04	  3.6796e-04	  7.0644e+00	  2.4524e+00	
+         116	  1.7719e-03	  1.3606e-03	  4.4765e-04	  3.6592e-04	  7.0626e+00	  2.4524e+00	
+         117	  1.7806e-03	  1.3673e-03	  4.1234e-04	  3.6411e-04	  7.0609e+00	  2.4524e+00	
+         118	  1.7884e-03	  1.3732e-03	  3.8074e-04	  3.6251e-04	  7.0594e+00	  2.4524e+00	
+         119	  1.7955e-03	  1.3785e-03	  3.5249e-04	  3.6110e-04	  7.0581e+00	  2.4524e+00	
+         120	  1.8018e-03	  1.3833e-03	  3.2725e-04	  3.5985e-04	  7.0569e+00	  2.4524e+00	
+         121	  1.8074e-03	  1.3875e-03	  3.0472e-04	  3.5874e-04	  7.0559e+00	  2.4524e+00	
+         122	  1.8125e-03	  1.3912e-03	  2.8462e-04	  3.5776e-04	  7.0549e+00	  2.4524e+00	
+         123	  1.8170e-03	  1.3945e-03	  2.6670e-04	  3.5689e-04	  7.0541e+00	  2.4524e+00	
+         124	  1.8211e-03	  1.3975e-03	  2.5074e-04	  3.5611e-04	  7.0534e+00	  2.4524e+00	
+         125	  1.8247e-03	  1.4001e-03	  2.3651e-04	  3.5543e-04	  7.0527e+00	  2.4524e+00	
+         126	  1.8279e-03	  1.4024e-03	  2.2385e-04	  3.5483e-04	  7.0521e+00	  2.4524e+00	
+         127	  1.8308e-03	  1.4044e-03	  2.1258e-04	  3.5429e-04	  7.0516e+00	  2.4524e+00	
+         128	  1.8334e-03	  1.4062e-03	  2.0256e-04	  3.5382e-04	  7.0512e+00	  2.4524e+00	
+         129	  1.8358e-03	  1.4078e-03	  1.9364e-04	  3.5339e-04	  7.0507e+00	  2.4524e+00	
+         130	  1.8378e-03	  1.4092e-03	  1.8571e-04	  3.5302e-04	  7.0504e+00	  2.4524e+00	
+         131	  1.8397e-03	  1.4104e-03	  1.7866e-04	  3.5269e-04	  7.0501e+00	  2.4524e+00	
+         132	  1.8414e-03	  1.4115e-03	  1.7239e-04	  3.5240e-04	  7.0498e+00	  2.4524e+00	
+         133	  1.8429e-03	  1.4125e-03	  1.6682e-04	  3.5214e-04	  7.0495e+00	  2.4524e+00	
+         134	  1.8443e-03	  1.4133e-03	  1.6187e-04	  3.5191e-04	  7.0493e+00	  2.4524e+00	
+         135	  1.8455e-03	  1.4140e-03	  1.5748e-04	  3.5171e-04	  7.0491e+00	  2.4524e+00	
+         136	  1.8466e-03	  1.4146e-03	  1.5357e-04	  3.5153e-04	  7.0489e+00	  2.4524e+00	
+         137	  1.8476e-03	  1.4152e-03	  1.5011e-04	  3.5137e-04	  7.0488e+00	  2.4524e+00	
+         138	  1.8485e-03	  1.4156e-03	  1.4703e-04	  3.5123e-04	  7.0486e+00	  2.4524e+00	
+         139	  1.8493e-03	  1.4160e-03	  1.4429e-04	  3.5110e-04	  7.0485e+00	  2.4524e+00	
+         140	  1.8500e-03	  1.4164e-03	  1.4186e-04	  3.5099e-04	  7.0484e+00	  2.4524e+00	
+         141	  1.8507e-03	  1.4166e-03	  1.3971e-04	  3.5090e-04	  7.0483e+00	  2.4524e+00	
+         142	  1.8513e-03	  1.4169e-03	  1.3779e-04	  3.5081e-04	  7.0482e+00	  2.4524e+00	
+         143	  1.8518e-03	  1.4171e-03	  1.3609e-04	  3.5074e-04	  7.0482e+00	  2.4524e+00	
+         144	  1.8524e-03	  1.4172e-03	  1.3459e-04	  3.5067e-04	  7.0481e+00	  2.4524e+00	
+         145	  1.8528e-03	  1.4174e-03	  1.3325e-04	  3.5061e-04	  7.0480e+00	  2.4524e+00	
+         146	  1.8532e-03	  1.4175e-03	  1.3206e-04	  3.5056e-04	  7.0480e+00	  2.4524e+00	
+         147	  1.8536e-03	  1.4176e-03	  1.3100e-04	  3.5051e-04	  7.0479e+00	  2.4524e+00	
+         148	  1.8540e-03	  1.4176e-03	  1.3007e-04	  3.5047e-04	  7.0479e+00	  2.4524e+00	
+         149	  1.8543e-03	  1.4176e-03	  1.2924e-04	  3.5044e-04	  7.0479e+00	  2.4524e+00	
+         150	  1.8546e-03	  1.4177e-03	  1.2850e-04	  3.5041e-04	  7.0478e+00	  2.4524e+00	
+         151	  1.8549e-03	  1.4177e-03	  1.2784e-04	  3.5038e-04	  7.0478e+00	  2.4524e+00	
+         152	  1.8552e-03	  1.4177e-03	  1.2726e-04	  3.5036e-04	  7.0478e+00	  2.4524e+00	
+         153	  1.8555e-03	  1.4176e-03	  1.2675e-04	  3.5033e-04	  7.0478e+00	  2.4524e+00	
+         154	  1.8557e-03	  1.4176e-03	  1.2629e-04	  3.5032e-04	  7.0478e+00	  2.4524e+00	
+         155	  1.8559e-03	  1.4176e-03	  1.2588e-04	  3.5030e-04	  7.0477e+00	  2.4524e+00	
+         156	  1.8561e-03	  1.4175e-03	  1.2552e-04	  3.5029e-04	  7.0477e+00	  2.4524e+00	
+         157	  1.8563e-03	  1.4175e-03	  1.2520e-04	  3.5028e-04	  7.0477e+00	  2.4524e+00	
+         158	  1.8565e-03	  1.4174e-03	  1.2492e-04	  3.5027e-04	  7.0477e+00	  2.4524e+00	
+         159	  1.8567e-03	  1.4173e-03	  1.2467e-04	  3.5026e-04	  7.0477e+00	  2.4524e+00	
+         160	  1.8569e-03	  1.4173e-03	  1.2444e-04	  3.5025e-04	  7.0477e+00	  2.4524e+00	
+         161	  1.8571e-03	  1.4172e-03	  1.2425e-04	  3.5025e-04	  7.0477e+00	  2.4524e+00	
+         162	  1.8572e-03	  1.4171e-03	  1.2407e-04	  3.5024e-04	  7.0477e+00	  2.4524e+00	
+         163	  1.8574e-03	  1.4170e-03	  1.2391e-04	  3.5024e-04	  7.0477e+00	  2.4524e+00	
+         164	  1.8575e-03	  1.4169e-03	  1.2377e-04	  3.5023e-04	  7.0477e+00	  2.4524e+00	
+         165	  1.8577e-03	  1.4168e-03	  1.2365e-04	  3.5023e-04	  7.0477e+00	  2.4524e+00	
+         166	  1.8578e-03	  1.4168e-03	  1.2354e-04	  3.5023e-04	  7.0477e+00	  2.4524e+00	
+         167	  1.8580e-03	  1.4167e-03	  1.2345e-04	  3.5023e-04	  7.0477e+00	  2.4524e+00	
+         168	  1.8581e-03	  1.4166e-03	  1.2336e-04	  3.5023e-04	  7.0477e+00	  2.4524e+00	
+         169	  1.8582e-03	  1.4165e-03	  1.2328e-04	  3.5023e-04	  7.0477e+00	  2.4524e+00	
+         170	  1.8583e-03	  1.4164e-03	  1.2322e-04	  3.5023e-04	  7.0477e+00	  2.4524e+00	
+         171	  1.8585e-03	  1.4163e-03	  1.2316e-04	  3.5023e-04	  7.0477e+00	  2.4524e+00	
+         172	  1.8586e-03	  1.4162e-03	  1.2310e-04	  3.5023e-04	  7.0477e+00	  2.4524e+00	
+         173	  1.8587e-03	  1.4161e-03	  1.2306e-04	  3.5023e-04	  7.0477e+00	  2.4524e+00	
+         174	  1.8588e-03	  1.4160e-03	  1.2301e-04	  3.5023e-04	  7.0477e+00	  2.4524e+00	
+         175	  1.8590e-03	  1.4159e-03	  1.2298e-04	  3.5023e-04	  7.0477e+00	  2.4524e+00	
+         176	  1.8591e-03	  1.4158e-03	  1.2294e-04	  3.5023e-04	  7.0477e+00	  2.4524e+00	
+         177	  1.8592e-03	  1.4157e-03	  1.2291e-04	  3.5023e-04	  7.0477e+00	  2.4524e+00	
+         178	  1.8593e-03	  1.4156e-03	  1.2289e-04	  3.5023e-04	  7.0477e+00	  2.4524e+00	
+         179	  1.8594e-03	  1.4155e-03	  1.2286e-04	  3.5024e-04	  7.0477e+00	  2.4524e+00	
+         180	  1.8595e-03	  1.4154e-03	  1.2284e-04	  3.5024e-04	  7.0477e+00	  2.4524e+00	
+         181	  1.8596e-03	  1.4153e-03	  1.2283e-04	  3.5024e-04	  7.0477e+00	  2.4524e+00	
+         182	  1.8597e-03	  1.4152e-03	  1.2281e-04	  3.5024e-04	  7.0477e+00	  2.4524e+00	
+         183	  1.8598e-03	  1.4151e-03	  1.2279e-04	  3.5024e-04	  7.0477e+00	  2.4524e+00	
+         184	  1.8599e-03	  1.4150e-03	  1.2278e-04	  3.5025e-04	  7.0477e+00	  2.4524e+00	
+         185	  1.8601e-03	  1.4150e-03	  1.2277e-04	  3.5025e-04	  7.0477e+00	  2.4524e+00	
+         186	  1.8602e-03	  1.4149e-03	  1.2276e-04	  3.5025e-04	  7.0477e+00	  2.4524e+00	
+         187	  1.8603e-03	  1.4148e-03	  1.2275e-04	  3.5025e-04	  7.0477e+00	  2.4524e+00	
+         188	  1.8604e-03	  1.4147e-03	  1.2274e-04	  3.5026e-04	  7.0477e+00	  2.4524e+00	
+         189	  1.8605e-03	  1.4146e-03	  1.2274e-04	  3.5026e-04	  7.0477e+00	  2.4524e+00	
+         190	  1.8606e-03	  1.4145e-03	  1.2273e-04	  3.5026e-04	  7.0477e+00	  2.4524e+00	
+         191	  1.8607e-03	  1.4144e-03	  1.2273e-04	  3.5026e-04	  7.0477e+00	  2.4524e+00	
+         192	  1.8608e-03	  1.4143e-03	  1.2272e-04	  3.5027e-04	  7.0477e+00	  2.4524e+00	
+         193	  1.8608e-03	  1.4142e-03	  1.2272e-04	  3.5027e-04	  7.0477e+00	  2.4524e+00	
+         194	  1.8609e-03	  1.4141e-03	  1.2271e-04	  3.5027e-04	  7.0477e+00	  2.4524e+00	
+         195	  1.8610e-03	  1.4140e-03	  1.2271e-04	  3.5027e-04	  7.0477e+00	  2.4524e+00	
+         196	  1.8611e-03	  1.4140e-03	  1.2271e-04	  3.5028e-04	  7.0477e+00	  2.4524e+00	
+         197	  1.8612e-03	  1.4139e-03	  1.2270e-04	  3.5028e-04	  7.0477e+00	  2.4524e+00	
+         198	  1.8613e-03	  1.4138e-03	  1.2270e-04	  3.5028e-04	  7.0477e+00	  2.4524e+00	
+         199	  1.8614e-03	  1.4137e-03	  1.2270e-04	  3.5028e-04	  7.0477e+00	  2.4524e+00	
+         200	  1.8615e-03	  1.4136e-03	  1.2270e-04	  3.5028e-04	  7.0477e+00	  2.4524e+00	
diff --git a/ex15.out b/ex15.out
index 075ae196..9a9a3664 100644
--- a/ex15.out
+++ b/ex15.out
@@ -157,11 +157,19 @@ Reading input data for simulation 1.
 WARNING: Cell-lengths were read for 1 cells. Last value is used till cell 10.
 WARNING: Dispersivities were read for 1 cells. Last value is used till cell 10.
 	END
+WARNING: 
+Calculating transport: 10 (mobile) cells, 20 shifts, 1 mixruns...
+
+
 	TRANSPORT Last 55 hours with background infilling solution
 	        shifts               55
 	COPY cell 100 0 # for the 20 cell model...
 	COPY cell 101 1-20
 	END
+WARNING: 
+Calculating transport: 10 (mobile) cells, 55 shifts, 1 mixruns...
+
+
 	USER_PUNCH
 	        start
 	  10 punch TOTAL_TIME/3600 + 3600/4/3600
@@ -209,10 +217,14 @@ WARNING: Dispersivities were read for 1 cells. Last value is used till cell 20.
 	END
 WARNING: USER_PUNCH: Headings count does not match number of calls to PUNCH.
 
+WARNING: 
+Calculating transport: 20 (mobile) cells, 40 shifts, 1 mixruns...
+
+
 	TRANSPORT Last 55 hours with background infilling solution
 	        shifts               110
 	END
--------------------------------
-End of Run after 5.485 Seconds.
--------------------------------
+WARNING: 
+Calculating transport: 20 (mobile) cells, 110 shifts, 1 mixruns...
+
 
diff --git a/ex15.sel b/ex15.sel
index 961a8602..5e9063e5 100644
--- a/ex15.sel
+++ b/ex15.sel
@@ -1,5 +1,5 @@
          sim	       state	        soln	      dist_x	        time	        step	          pH	          pe	     m_Nta-3	    m_CoNta-	    m_HNta-2	      m_Co+2	       hours	     Co_sorb	  CoNta_sorb	     Biomass	
-           1	      transp	          10	         9.5	           0	           0	           6	     14.3937	  0.0000e+00	  0.0000e+00	  0.0000e+00	  0.0000e+00	  5.0000e-01	  0.0000e+00	  0.0000e+00	  0.0000e+00	
+           1	      transp	          10	         9.5	           0	           0	           6	     14.3937	  0.0000e+00	  0.0000e+00	  0.0000e+00	  0.0000e+00	  5.0000e-01	  0.0000e+00	  0.0000e+00	  1.3600e-04	
            1	      transp	          10	         9.5	        3600	           1	           6	     14.3937	  0.0000e+00	  0.0000e+00	  0.0000e+00	  0.0000e+00	  1.5000e+00	  0.0000e+00	  0.0000e+00	  1.3572e-04	
            1	      transp	          10	         9.5	        7200	           2	           6	     14.3937	  0.0000e+00	  0.0000e+00	  0.0000e+00	  0.0000e+00	  2.5000e+00	  0.0000e+00	  0.0000e+00	  1.3544e-04	
            1	      transp	          10	         9.5	       10800	           3	           6	     14.3937	  0.0000e+00	  0.0000e+00	  0.0000e+00	  0.0000e+00	  3.5000e+00	  0.0000e+00	  0.0000e+00	  1.3515e-04	
@@ -20,7 +20,7 @@
            1	      transp	          10	         9.5	       64800	          18	     6.50914	     13.8808	  4.1316e-11	  4.4051e-07	  2.5526e-07	  2.1274e-08	  1.8500e+01	  2.2982e-11	  1.9215e-10	  1.5306e-04	
            1	      transp	          10	         9.5	       68400	          19	     6.52519	     13.8647	  4.4065e-11	  5.5820e-07	  2.6236e-07	  2.5276e-08	  1.9500e+01	  2.9022e-11	  2.4826e-10	  1.5586e-04	
            1	      transp	          10	         9.5	       72000	          20	     6.53959	     13.8502	  4.6562e-11	  6.8880e-07	  2.6819e-07	  2.9517e-08	  2.0500e+01	  3.5915e-11	  3.1170e-10	  1.5876e-04	
-           2	      transp	          10	         9.5	       72000	           0	     6.53959	     13.8502	  4.6562e-11	  6.8880e-07	  2.6819e-07	  2.9517e-08	  2.0500e+01	  0.0000e+00	  0.0000e+00	  0.0000e+00	
+           2	      transp	          10	         9.5	       72000	           0	     6.53959	     13.8502	  4.6562e-11	  6.8880e-07	  2.6819e-07	  2.9517e-08	  2.0500e+01	  3.5915e-11	  3.1170e-10	  1.5876e-04	
            2	      transp	          10	         9.5	       75600	           1	     6.55254	     13.8371	  4.8804e-11	  8.3068e-07	  2.7284e-07	  3.3961e-08	  2.1500e+01	  4.3669e-11	  3.8179e-10	  1.6174e-04	
            2	      transp	          10	         9.5	       79200	           2	     6.56419	     13.8254	  5.0791e-11	  9.8198e-07	  2.7644e-07	  3.8576e-08	  2.2500e+01	  5.2280e-11	  4.5769e-10	  1.6481e-04	
            2	      transp	          10	         9.5	       82800	           3	     6.57469	     13.8148	  5.2526e-11	  1.1406e-06	  2.7905e-07	  4.3329e-08	  2.3500e+01	  6.1739e-11	  5.3842e-10	  1.6796e-04	
@@ -76,7 +76,7 @@
            2	      transp	          10	         9.5	      262800	          53	     6.00741	     14.3863	  3.2200e-13	  2.4501e-08	  6.3161e-09	  1.5182e-07	  7.3500e+01	  7.3678e-10	  1.7238e-11	  2.6756e-04	
            2	      transp	          10	         9.5	      266400	          54	     6.00603	     14.3877	  2.6398e-13	  2.0046e-08	  5.1944e-09	  1.5152e-07	  7.4500e+01	  7.3880e-10	  1.4145e-11	  2.6713e-04	
            2	      transp	          10	         9.5	      270000	          55	      6.0049	     14.3888	  2.1600e-13	  1.6379e-08	  4.2615e-09	  1.5130e-07	  7.5500e+01	  7.4066e-10	  1.1589e-11	  2.6667e-04	
-           3	      transp	          20	        9.75	           0	           0	           6	     14.3937	  0.0000e+00	  0.0000e+00	  0.0000e+00	  0.0000e+00	  2.5000e-01	  0.0000e+00	  0.0000e+00	  0.0000e+00	
+           3	      transp	          20	        9.75	           0	           0	           6	     14.3937	  0.0000e+00	  0.0000e+00	  0.0000e+00	  0.0000e+00	  2.5000e-01	  0.0000e+00	  0.0000e+00	  1.3600e-04	
            3	      transp	          20	        9.75	        3600	           2	           6	     14.3937	  0.0000e+00	  0.0000e+00	  0.0000e+00	  0.0000e+00	  1.2500e+00	  0.0000e+00	  0.0000e+00	  1.3572e-04	
            3	      transp	          20	        9.75	        7200	           4	           6	     14.3937	  0.0000e+00	  0.0000e+00	  0.0000e+00	  0.0000e+00	  2.2500e+00	  0.0000e+00	  0.0000e+00	  1.3544e-04	
            3	      transp	          20	        9.75	       10800	           6	           6	     14.3937	  0.0000e+00	  0.0000e+00	  0.0000e+00	  0.0000e+00	  3.2500e+00	  0.0000e+00	  0.0000e+00	  1.3515e-04	
@@ -97,7 +97,7 @@
            3	      transp	          20	        9.75	       64800	          36	     6.50373	     13.8863	  4.0006e-11	  3.5884e-07	  2.5026e-07	  1.7897e-08	  1.8250e+01	  1.6082e-11	  1.3490e-10	  1.5046e-04	
            3	      transp	          20	        9.75	       68400	          38	     6.52082	     13.8691	  4.2945e-11	  4.6679e-07	  2.5828e-07	  2.1688e-08	  1.9250e+01	  2.0945e-11	  1.8130e-10	  1.5310e-04	
            3	      transp	          20	        9.75	       72000	          40	     6.53617	     13.8536	  4.5647e-11	  5.8950e-07	  2.6500e-07	  2.5768e-08	  2.0250e+01	  2.6637e-11	  2.3572e-10	  1.5584e-04	
-           4	      transp	          20	        9.75	       72000	           0	     6.53617	     13.8536	  4.5647e-11	  5.8950e-07	  2.6500e-07	  2.5768e-08	  2.0250e+01	  0.0000e+00	  0.0000e+00	  0.0000e+00	
+           4	      transp	          20	        9.75	       72000	           0	     6.53617	     13.8536	  4.5647e-11	  5.8950e-07	  2.6500e-07	  2.5768e-08	  2.0250e+01	  2.6637e-11	  2.3572e-10	  1.5584e-04	
            4	      transp	          20	        9.75	       75600	           2	     6.54997	     13.8397	  4.8105e-11	  7.2569e-07	  2.7053e-07	  3.0100e-08	  2.1250e+01	  3.3181e-11	  2.9788e-10	  1.5869e-04	
            4	      transp	          20	        9.75	       79200	           4	      6.5624	     13.8272	  5.0312e-11	  8.7369e-07	  2.7496e-07	  3.4649e-08	  2.2250e+01	  4.0590e-11	  3.6721e-10	  1.6162e-04	
            4	      transp	          20	        9.75	       82800	           6	     6.57359	     13.8159	  5.2265e-11	  1.0315e-06	  2.7837e-07	  3.9378e-08	  2.3250e+01	  4.8869e-11	  4.4295e-10	  1.6463e-04	
diff --git a/ex15a.out b/ex15a.out
index 64c3ed37..0c18f49f 100644
--- a/ex15a.out
+++ b/ex15a.out
@@ -143,11 +143,19 @@ Reading input data for simulation 1.
 WARNING: Cell-lengths were read for 1 cells. Last value is used till cell 10.
 WARNING: Dispersivities were read for 1 cells. Last value is used till cell 10.
 	END
+WARNING: 
+Calculating transport: 10 (mobile) cells, 20 shifts, 1 mixruns...
+
+
 	TRANSPORT Last 55 hours with background infilling solution
 	        shifts               55
 	COPY cell 100 0 # for the 20 cell model...
 	COPY cell 101 1-20
 	END
+WARNING: 
+Calculating transport: 10 (mobile) cells, 55 shifts, 1 mixruns...
+
+
 	USER_PUNCH
 	        start
 	  10 punch TOTAL_TIME/3600 + 3600/4/3600
@@ -186,10 +194,14 @@ WARNING: Dispersivities were read for 1 cells. Last value is used till cell 20.
 	END
 WARNING: USER_PUNCH: Headings count does not match number of calls to PUNCH.
 
+WARNING: 
+Calculating transport: 20 (mobile) cells, 40 shifts, 1 mixruns...
+
+
 	TRANSPORT Last 55 hours with background infilling solution
 	        shifts               110
 	END
--------------------------------
-End of Run after 5.233 Seconds.
--------------------------------
+WARNING: 
+Calculating transport: 20 (mobile) cells, 110 shifts, 1 mixruns...
+
 
diff --git a/ex15b.out b/ex15b.out
index 30931b46..3b5dcddd 100644
--- a/ex15b.out
+++ b/ex15b.out
@@ -186,7 +186,3 @@ WARNING: Dispersivities were read for 1 cells. Last value is used till cell 20.
 	TRANSPORT Last 55 hours with background infilling solution
 	        shifts               110
 	END
--------------------------------
-End of Run after 5.211 Seconds.
--------------------------------
-
diff --git a/ex16.out b/ex16.out
index ada64762..3e9887f3 100644
--- a/ex16.out
+++ b/ex16.out
@@ -78,15 +78,16 @@ Initial solution 1.
 
                                        pH  =   6.200    
                                        pe  =   4.000    
-      Specific Conductance (�S/cm,  25�C)  = 37
-                          Density (g/cm�)  =   0.99708
+      Specific Conductance (µS/cm,  25°C)  = 37
+                          Density (g/cm³)  =   0.99708
                                Volume (L)  =   1.00300
+                        Viscosity (mPa s)  =   0.89033
                         Activity of water  =   1.000
                  Ionic strength (mol/kgw)  =   4.852e-04
                        Mass of water (kg)  =   1.000e+00
                     Total carbon (mol/kg)  =   7.825e-04
                        Total CO2 (mol/kg)  =   7.825e-04
-                         Temperature (�C)  =  25.00
+                         Temperature (°C)  =  25.00
                   Electrical balance (eq)  =   1.400e-05
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   1.90
                                Iterations  =   7
@@ -96,58 +97,59 @@ Initial solution 1.
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm�/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
    H+              6.465e-07   6.310e-07    -6.189    -6.200    -0.011      0.00
    OH-             1.645e-08   1.604e-08    -7.784    -7.795    -0.011     -4.12
    H2O             5.551e+01   1.000e+00     1.744    -0.000     0.000     18.07
 C(4)          7.825e-04
    CO2             4.540e-04   4.540e-04    -3.343    -3.343     0.000     34.43
-   HCO3-           3.281e-04   3.200e-04    -3.484    -3.495    -0.011     24.67
+   HCO3-           3.281e-04   3.200e-04    -3.484    -3.495    -0.011     24.54
    CaHCO3+         2.940e-07   2.868e-07    -6.532    -6.542    -0.011      9.66
-   MgHCO3+         1.003e-07   9.781e-08    -6.999    -7.010    -0.011      5.47
-   CO3-2           2.628e-08   2.379e-08    -7.580    -7.624    -0.043     -5.31
-   NaHCO3          2.351e-08   2.352e-08    -7.629    -7.629     0.000      1.80
-   (CO2)2          3.783e-09   3.784e-09    -8.422    -8.422     0.000     68.87
+   MgHCO3+         1.003e-07   9.779e-08    -6.999    -7.010    -0.011      5.47
+   NaHCO3          2.795e-08   2.796e-08    -7.554    -7.554     0.000     28.00
+   CO3-2           2.628e-08   2.379e-08    -7.580    -7.624    -0.043     -4.11
+   (CO2)2          3.783e-09   3.783e-09    -8.422    -8.422     0.000     68.87
    CaCO3           2.806e-09   2.807e-09    -8.552    -8.552     0.000    -14.60
-   MgCO3           5.928e-10   5.929e-10    -9.227    -9.227     0.000    -17.09
-   NaCO3-          5.935e-11   5.788e-11   -10.227   -10.238    -0.011     -1.04
+   MgCO3           5.927e-10   5.927e-10    -9.227    -9.227     0.000    -17.09
 Ca            7.800e-05
    Ca+2            7.760e-05   7.023e-05    -4.110    -4.153    -0.043    -18.17
    CaHCO3+         2.940e-07   2.868e-07    -6.532    -6.542    -0.011      9.66
-   CaSO4           1.110e-07   1.111e-07    -6.954    -6.954     0.000      7.50
+   CaSO4           1.110e-07   1.110e-07    -6.955    -6.955     0.000      7.50
    CaCO3           2.806e-09   2.807e-09    -8.552    -8.552     0.000    -14.60
    CaOH+           1.894e-11   1.847e-11   -10.723   -10.733    -0.011     (0)  
-   CaHSO4+         4.723e-13   4.606e-13   -12.326   -12.337    -0.011     (0)  
+   CaHSO4+         4.721e-13   4.604e-13   -12.326   -12.337    -0.011     (0)  
 Cl            1.400e-05
    Cl-             1.400e-05   1.365e-05    -4.854    -4.865    -0.011     18.07
+   HCl             2.966e-12   2.967e-12   -11.528   -11.528     0.000     (0)  
 H(0)          5.636e-24
    H2              2.818e-24   2.818e-24   -23.550   -23.550     0.000     28.61
 K             2.800e-05
    K+              2.800e-05   2.730e-05    -4.553    -4.564    -0.011      9.00
-   KSO4-           1.749e-09   1.706e-09    -8.757    -8.768    -0.011     34.10
+   KSO4-           9.153e-10   8.919e-10    -9.038    -9.050    -0.011     17.32
 Mg            2.900e-05
-   Mg+2            2.885e-05   2.612e-05    -4.540    -4.583    -0.043    -21.86
-   MgHCO3+         1.003e-07   9.781e-08    -6.999    -7.010    -0.011      5.47
-   MgSO4           5.444e-08   5.445e-08    -7.264    -7.264     0.000      5.84
-   MgCO3           5.928e-10   5.929e-10    -9.227    -9.227     0.000    -17.09
-   MgOH+           1.541e-10   1.503e-10    -9.812    -9.823    -0.011     (0)  
+   Mg+2            2.884e-05   2.611e-05    -4.540    -4.583    -0.043    -21.86
+   MgHCO3+         1.003e-07   9.779e-08    -6.999    -7.010    -0.011      5.47
+   MgSO4           6.076e-08   6.077e-08    -7.216    -7.216     0.000     -0.83
+   MgCO3           5.927e-10   5.927e-10    -9.227    -9.227     0.000    -17.09
+   MgOH+           1.540e-10   1.503e-10    -9.812    -9.823    -0.011     (0)  
+   Mg(SO4)2-2      1.963e-12   1.779e-12   -11.707   -11.750    -0.043     33.91
 Na            1.340e-04
    Na+             1.340e-04   1.307e-04    -3.873    -3.884    -0.011     -1.49
-   NaHCO3          2.351e-08   2.352e-08    -7.629    -7.629     0.000      1.80
-   NaSO4-          5.970e-09   5.823e-09    -8.224    -8.235    -0.011     13.66
-   NaCO3-          5.935e-11   5.788e-11   -10.227   -10.238    -0.011     -1.04
+   NaHCO3          2.795e-08   2.796e-08    -7.554    -7.554     0.000     28.00
+   NaSO4-          4.656e-09   4.537e-09    -8.332    -8.343    -0.011     14.50
    NaOH            2.096e-22   2.096e-22   -21.679   -21.679     0.000     (0)  
 O(0)          0.000e+00
    O2              0.000e+00   0.000e+00   -45.280   -45.280     0.000     30.40
 S(6)          1.000e-05
-   SO4-2           9.827e-06   8.892e-06    -5.008    -5.051    -0.043     14.48
-   CaSO4           1.110e-07   1.111e-07    -6.954    -6.954     0.000      7.50
-   MgSO4           5.444e-08   5.445e-08    -7.264    -7.264     0.000      5.84
-   NaSO4-          5.970e-09   5.823e-09    -8.224    -8.235    -0.011     13.66
-   KSO4-           1.749e-09   1.706e-09    -8.757    -8.768    -0.011     34.10
-   HSO4-           5.594e-10   5.455e-10    -9.252    -9.263    -0.011     40.27
-   CaHSO4+         4.723e-13   4.606e-13   -12.326   -12.337    -0.011     (0)  
+   SO4-2           9.823e-06   8.889e-06    -5.008    -5.051    -0.043     14.75
+   CaSO4           1.110e-07   1.110e-07    -6.955    -6.955     0.000      7.50
+   MgSO4           6.076e-08   6.077e-08    -7.216    -7.216     0.000     -0.83
+   NaSO4-          4.656e-09   4.537e-09    -8.332    -8.343    -0.011     14.50
+   KSO4-           9.153e-10   8.919e-10    -9.038    -9.050    -0.011     17.32
+   HSO4-           5.592e-10   5.453e-10    -9.252    -9.263    -0.011     40.27
+   Mg(SO4)2-2      1.963e-12   1.779e-12   -11.707   -11.750    -0.043     33.91
+   CaHSO4+         4.721e-13   4.604e-13   -12.326   -12.337    -0.011     (0)  
 Si            2.730e-04
    H4SiO4          2.729e-04   2.730e-04    -3.564    -3.564     0.000     52.08
    H3SiO4-         6.542e-08   6.379e-08    -7.184    -7.195    -0.011     27.96
@@ -159,15 +161,20 @@ Si            2.730e-04
 
   Anhydrite        -4.93     -9.20   -4.28  CaSO4
   Aragonite        -3.44    -11.78   -8.34  CaCO3
+  Arcanite        -12.30    -14.18   -1.88  K2SO4
   Calcite          -3.30    -11.78   -8.48  CaCO3
   Chalcedony       -0.01     -3.56   -3.55  SiO2
   Chrysotile      -15.88     16.32   32.20  Mg3Si2O5(OH)4
   CO2(g)           -1.87     -3.34   -1.47  CO2
-  Dolomite         -6.89    -23.98  -17.09  CaMg(CO3)2
+  Dolomite         -6.90    -23.98  -17.08  CaMg(CO3)2
+  Epsomite         -7.90     -9.63   -1.74  MgSO4:7H2O
   Gypsum           -4.62     -9.20   -4.58  CaSO4:2H2O
   H2(g)           -20.45    -23.55   -3.10  H2
   H2O(g)           -1.50     -0.00    1.50  H2O
   Halite          -10.32     -8.75    1.57  NaCl
+  Hexahydrite      -8.07     -9.63   -1.57  MgSO4:6H2O
+  Kieserite        -8.47     -9.63   -1.16  MgSO4:H2O
+  Mirabilite      -11.58    -12.82   -1.24  Na2SO4:10H2O
   O2(g)           -42.39    -45.28   -2.89  O2
   Quartz            0.42     -3.56   -3.98  SiO2
   Sepiolite       -10.82      4.94   15.76  Mg2Si3O7.5OH:3H2O
@@ -175,6 +182,7 @@ Si            2.730e-04
   SiO2(a)          -0.85     -3.56   -2.71  SiO2
   Sylvite         -10.33     -9.43    0.90  KCl
   Talc            -12.20      9.20   21.40  Mg3Si4O10(OH)2
+  Thenardite      -12.52    -12.82   -0.30  Na2SO4
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -198,76 +206,78 @@ Initial solution 2.
 
                                        pH  =   6.800    
                                        pe  =   4.000    
-      Specific Conductance (�S/cm,  25�C)  = 94
-                          Density (g/cm�)  =   0.99712
+      Specific Conductance (µS/cm,  25°C)  = 95
+                          Density (g/cm³)  =   0.99712
                                Volume (L)  =   1.00301
+                        Viscosity (mPa s)  =   0.89066
                         Activity of water  =   1.000
-                 Ionic strength (mol/kgw)  =   1.314e-03
+                 Ionic strength (mol/kgw)  =   1.313e-03
                        Mass of water (kg)  =   1.000e+00
                     Total carbon (mol/kg)  =   1.199e-03
                        Total CO2 (mol/kg)  =   1.199e-03
-                         Temperature (�C)  =  25.00
+                         Temperature (°C)  =  25.00
                   Electrical balance (eq)  =  -1.400e-05
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.73
-                               Iterations  =   6
+                               Iterations  =   6 (13 overall)
                                   Total H  = 1.110150e+02
                                   Total O  = 5.551125e+01
 
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm�/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
    H+              1.647e-07   1.585e-07    -6.783    -6.800    -0.017      0.00
    OH-             6.652e-08   6.386e-08    -7.177    -7.195    -0.018     -4.10
    H2O             5.551e+01   1.000e+00     1.744    -0.000     0.000     18.07
 C(4)          1.199e-03
-   HCO3-           8.907e-04   8.558e-04    -3.050    -3.068    -0.017     24.69
+   HCO3-           8.907e-04   8.558e-04    -3.050    -3.068    -0.017     24.56
    CO2             3.049e-04   3.050e-04    -3.516    -3.516     0.000     34.43
    CaHCO3+         2.484e-06   2.388e-06    -5.605    -5.622    -0.017      9.68
-   MgHCO3+         6.233e-07   5.985e-07    -6.205    -6.223    -0.018      5.48
-   CO3-2           2.972e-07   2.532e-07    -6.527    -6.596    -0.069     -5.25
-   NaHCO3          1.196e-07   1.197e-07    -6.922    -6.922     0.000      1.80
+   MgHCO3+         6.230e-07   5.982e-07    -6.205    -6.223    -0.018      5.48
+   CO3-2           2.972e-07   2.532e-07    -6.527    -6.596    -0.069     -4.05
+   NaHCO3          1.422e-07   1.423e-07    -6.847    -6.847     0.000     28.00
    CaCO3           9.300e-08   9.302e-08    -7.032    -7.031     0.000    -14.60
-   MgCO3           1.444e-08   1.444e-08    -7.840    -7.840     0.000    -17.09
+   MgCO3           1.443e-08   1.444e-08    -7.841    -7.841     0.000    -17.09
    (CO2)2          1.707e-09   1.707e-09    -8.768    -8.768     0.000     68.87
-   NaCO3-          1.221e-09   1.172e-09    -8.913    -8.931    -0.018     -1.02
 Ca            2.600e-04
    Ca+2            2.567e-04   2.187e-04    -3.591    -3.660    -0.070    -18.13
    CaHCO3+         2.484e-06   2.388e-06    -5.605    -5.622    -0.017      9.68
-   CaSO4           7.909e-07   7.911e-07    -6.102    -6.102     0.000      7.50
+   CaSO4           7.901e-07   7.903e-07    -6.102    -6.102     0.000      7.50
    CaCO3           9.300e-08   9.302e-08    -7.032    -7.031     0.000    -14.60
    CaOH+           2.385e-10   2.290e-10    -9.623    -9.640    -0.018     (0)  
-   CaHSO4+         8.583e-13   8.242e-13   -12.066   -12.084    -0.018     (0)  
+   CaHSO4+         8.575e-13   8.234e-13   -12.067   -12.084    -0.018     (0)  
 Cl            3.000e-05
    Cl-             3.000e-05   2.880e-05    -4.523    -4.541    -0.018     18.08
+   HCl             1.571e-12   1.573e-12   -11.804   -11.803     0.001     (0)  
 H(0)          3.555e-25
    H2              1.778e-25   1.778e-25   -24.750   -24.750     0.000     28.61
 K             4.000e-05
    K+              4.000e-05   3.840e-05    -4.398    -4.416    -0.018      9.01
-   KSO4-           5.713e-09   5.489e-09    -8.243    -8.261    -0.017     34.11
+   KSO4-           2.993e-09   2.869e-09    -8.524    -8.542    -0.018     18.43
 Mg            7.101e-05
-   Mg+2            7.008e-05   5.977e-05    -4.154    -4.224    -0.069    -21.81
-   MgHCO3+         6.233e-07   5.985e-07    -6.205    -6.223    -0.018      5.48
-   MgSO4           2.850e-07   2.851e-07    -6.545    -6.545     0.000      5.84
-   MgCO3           1.444e-08   1.444e-08    -7.840    -7.840     0.000    -17.09
-   MgOH+           1.424e-09   1.369e-09    -8.846    -8.864    -0.017     (0)  
+   Mg+2            7.005e-05   5.974e-05    -4.155    -4.224    -0.069    -21.81
+   MgHCO3+         6.230e-07   5.982e-07    -6.205    -6.223    -0.018      5.48
+   MgSO4           3.177e-07   3.179e-07    -6.498    -6.498     0.000     -0.83
+   MgCO3           1.443e-08   1.444e-08    -7.841    -7.841     0.000    -17.09
+   MgOH+           1.424e-09   1.369e-09    -8.847    -8.864    -0.017     (0)  
+   Mg(SO4)2-2      2.490e-11   2.128e-11   -10.604   -10.672    -0.068     35.32
 Na            2.590e-04
    Na+             2.589e-04   2.486e-04    -3.587    -3.604    -0.018     -1.47
-   NaHCO3          1.196e-07   1.197e-07    -6.922    -6.922     0.000      1.80
-   NaSO4-          2.639e-08   2.535e-08    -7.579    -7.596    -0.017     13.77
-   NaCO3-          1.221e-09   1.172e-09    -8.913    -8.931    -0.018     -1.02
+   NaHCO3          1.422e-07   1.423e-07    -6.847    -6.847     0.000     28.00
+   NaSO4-          2.060e-08   1.974e-08    -7.686    -7.705    -0.018     14.55
    NaOH            1.587e-21   1.588e-21   -20.799   -20.799     0.000     (0)  
 O(0)          0.000e+00
    O2              0.000e+00   0.000e+00   -42.880   -42.880     0.000     30.40
 S(6)          2.500e-05
-   SO4-2           2.389e-05   2.034e-05    -4.622    -4.692    -0.070     14.53
-   CaSO4           7.909e-07   7.911e-07    -6.102    -6.102     0.000      7.50
-   MgSO4           2.850e-07   2.851e-07    -6.545    -6.545     0.000      5.84
-   NaSO4-          2.639e-08   2.535e-08    -7.579    -7.596    -0.017     13.77
-   KSO4-           5.713e-09   5.489e-09    -8.243    -8.261    -0.017     34.11
-   HSO4-           3.265e-10   3.135e-10    -9.486    -9.504    -0.018     40.28
-   CaHSO4+         8.583e-13   8.242e-13   -12.066   -12.084    -0.018     (0)  
+   SO4-2           2.387e-05   2.032e-05    -4.622    -4.692    -0.070     14.81
+   CaSO4           7.901e-07   7.903e-07    -6.102    -6.102     0.000      7.50
+   MgSO4           3.177e-07   3.179e-07    -6.498    -6.498     0.000     -0.83
+   NaSO4-          2.060e-08   1.974e-08    -7.686    -7.705    -0.018     14.55
+   KSO4-           2.993e-09   2.869e-09    -8.524    -8.542    -0.018     18.43
+   HSO4-           3.262e-10   3.132e-10    -9.487    -9.504    -0.018     40.28
+   Mg(SO4)2-2      2.490e-11   2.128e-11   -10.604   -10.672    -0.068     35.32
+   CaHSO4+         8.575e-13   8.234e-13   -12.067   -12.084    -0.018     (0)  
 Si            4.100e-04
    H4SiO4          4.096e-04   4.098e-04    -3.388    -3.387     0.000     52.08
    H3SiO4-         3.970e-07   3.812e-07    -6.401    -6.419    -0.018     27.98
@@ -279,15 +289,20 @@ Si            4.100e-04
 
   Anhydrite        -4.07     -8.35   -4.28  CaSO4
   Aragonite        -1.92    -10.26   -8.34  CaCO3
+  Arcanite        -11.64    -13.52   -1.88  K2SO4
   Calcite          -1.78    -10.26   -8.48  CaCO3
   Chalcedony        0.16     -3.39   -3.55  SiO2
   Chrysotile      -10.85     21.35   32.20  Mg3Si2O5(OH)4
   CO2(g)           -2.05     -3.52   -1.47  CO2
-  Dolomite         -3.99    -21.08  -17.09  CaMg(CO3)2
+  Dolomite         -3.99    -21.08  -17.08  CaMg(CO3)2
+  Epsomite         -7.18     -8.92   -1.74  MgSO4:7H2O
   Gypsum           -3.77     -8.35   -4.58  CaSO4:2H2O
   H2(g)           -21.65    -24.75   -3.10  H2
   H2O(g)           -1.50     -0.00    1.50  H2O
   Halite           -9.71     -8.14    1.57  NaCl
+  Hexahydrite      -7.35     -8.92   -1.57  MgSO4:6H2O
+  Kieserite        -7.75     -8.92   -1.16  MgSO4:H2O
+  Mirabilite      -10.66    -11.90   -1.24  Na2SO4:10H2O
   O2(g)           -39.99    -42.88   -2.89  O2
   Quartz            0.59     -3.39   -3.98  SiO2
   Sepiolite        -7.17      8.59   15.76  Mg2Si3O7.5OH:3H2O
@@ -295,6 +310,7 @@ Si            4.100e-04
   SiO2(a)          -0.68     -3.39   -2.71  SiO2
   Sylvite          -9.86     -8.96    0.90  KCl
   Talc             -6.82     14.58   21.40  Mg3Si4O10(OH)2
+  Thenardite      -11.60    -11.90   -0.30  Na2SO4
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -347,15 +363,15 @@ Solution fractions:                   Minimum        Maximum
    Solution   1      1.000e+00      1.000e+00      1.000e+00
    Solution   2      1.000e+00      1.000e+00      1.000e+00
 
-Phase mole transfers:                 Minimum        Maximum
-         Halite      1.600e-05      1.490e-05      1.710e-05   NaCl
-         Gypsum      1.500e-05      1.413e-05      1.588e-05   CaSO4:2H2O
-      Kaolinite     -3.392e-05     -5.587e-05     -1.224e-05   Al2Si2O5(OH)4
-Ca-Montmorillon     -8.090e-05     -1.100e-04     -5.154e-05   Ca0.165Al2.33Si3.67O10(OH)2
-         CO2(g)      3.006e-04      2.363e-04      3.655e-04   CO2
-        Calcite      1.161e-04      1.007e-04      1.309e-04   CaCO3
-        Biotite      1.370e-05      1.317e-05      1.370e-05   KMg3AlSi3O10(OH)2
-    Plagioclase      1.758e-04      1.582e-04      1.935e-04   Na0.62Ca0.38Al1.38Si2.62O8
+Phase mole transfers:                 Minimum        Maximum   Formula             (Approximate SI in solution 1, 2 at 298 K,   1 atm)
+         Halite      1.600e-05      1.490e-05      1.710e-05   NaCl                       (-10.32, -9.71)
+         Gypsum      1.500e-05      1.413e-05      1.588e-05   CaSO4:2H2O                 ( -4.62, -3.77)
+      Kaolinite     -3.392e-05     -5.587e-05     -1.224e-05   Al2Si2O5(OH)4              (      ,      )
+Ca-Montmorillon     -8.090e-05     -1.100e-04     -5.154e-05   Ca0.165Al2.33Si3.67O10(OH  (      ,      )
+         CO2(g)      3.006e-04      2.363e-04      3.656e-04   CO2                        ( -1.87, -2.05)
+        Calcite      1.161e-04      1.007e-04      1.309e-04   CaCO3                      ( -3.30, -1.78)
+        Biotite      1.370e-05      1.317e-05      1.370e-05   KMg3AlSi3O10(OH)2          (      ,      )
+    Plagioclase      1.758e-04      1.582e-04      1.935e-04   Na0.62Ca0.38Al1.38Si2.62O  (      ,      )
 
 Redox mole transfers:    
 
@@ -409,15 +425,15 @@ Solution fractions:                   Minimum        Maximum
    Solution   1      1.000e+00      1.000e+00      1.000e+00
    Solution   2      1.000e+00      1.000e+00      1.000e+00
 
-Phase mole transfers:                 Minimum        Maximum
-         Halite      1.600e-05      1.490e-05      1.710e-05   NaCl
-         Gypsum      1.500e-05      1.413e-05      1.588e-05   CaSO4:2H2O
-      Kaolinite     -1.282e-04     -1.403e-04     -1.159e-04   Al2Si2O5(OH)4
-         CO2(g)      3.140e-04      2.490e-04      3.795e-04   CO2
-        Calcite      1.028e-04      8.680e-05      1.182e-04   CaCO3
-     Chalcedony     -1.084e-04     -1.473e-04     -6.906e-05   SiO2
-        Biotite      1.370e-05      1.317e-05      1.370e-05   KMg3AlSi3O10(OH)2
-    Plagioclase      1.758e-04      1.582e-04      1.935e-04   Na0.62Ca0.38Al1.38Si2.62O8
+Phase mole transfers:                 Minimum        Maximum   Formula             (Approximate SI in solution 1, 2 at 298 K,   1 atm)
+         Halite      1.600e-05      1.490e-05      1.710e-05   NaCl                       (-10.32, -9.71)
+         Gypsum      1.500e-05      1.413e-05      1.588e-05   CaSO4:2H2O                 ( -4.62, -3.77)
+      Kaolinite     -1.282e-04     -1.403e-04     -1.159e-04   Al2Si2O5(OH)4              (      ,      )
+         CO2(g)      3.140e-04      2.490e-04      3.795e-04   CO2                        ( -1.87, -2.05)
+        Calcite      1.028e-04      8.680e-05      1.182e-04   CaCO3                      ( -3.30, -1.78)
+     Chalcedony     -1.084e-04     -1.473e-04     -6.906e-05   SiO2                       ( -0.01,  0.16)
+        Biotite      1.370e-05      1.317e-05      1.370e-05   KMg3AlSi3O10(OH)2          (      ,      )
+    Plagioclase      1.758e-04      1.582e-04      1.935e-04   Na0.62Ca0.38Al1.38Si2.62O  (      ,      )
 
 Redox mole transfers:    
 
@@ -443,7 +459,3 @@ End of simulation.
 Reading input data for simulation 2.
 ------------------------------------
 
--------------------------------
-End of Run after 0.019 Seconds.
--------------------------------
-
diff --git a/ex17.out b/ex17.out
index 513b547b..7665baae 100644
--- a/ex17.out
+++ b/ex17.out
@@ -90,15 +90,16 @@ Initial solution 1.	Black Sea water
 
                                        pH  =   8.000    
                                        pe  =   4.000    
-      Specific Conductance (�S/cm,  25�C)  = 30387
-                          Density (g/cm�)  =   1.01092
-                               Volume (L)  =   1.00789
+      Specific Conductance (µS/cm,  25°C)  = 30482
+                          Density (g/cm³)  =   1.01090
+                               Volume (L)  =   1.00790
+                        Viscosity (mPa s)  =   0.92638
                         Activity of water  =   0.990
                  Ionic strength (mol/kgw)  =   3.751e-01
                        Mass of water (kg)  =   1.000e+00
                  Total alkalinity (eq/kg)  =   7.601e-04
                        Total CO2 (mol/kg)  =   7.375e-04
-                         Temperature (�C)  =  25.00
+                         Temperature (°C)  =  25.00
                   Electrical balance (eq)  =   2.359e-03
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.36
                                Iterations  =   8
@@ -112,7 +113,7 @@ Initial solution 1.	Black Sea water
 
                                                     MacInnes  MacInnes
                                 MacInnes       Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm�/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
    OH-             1.669e-06   1.002e-06    -5.777    -5.999    -0.222     -3.15
    H+              1.290e-08   1.000e-08    -7.890    -8.000    -0.110      0.00
@@ -120,8 +121,8 @@ Initial solution 1.	Black Sea water
 Br            4.401e-04
    Br-             4.401e-04   3.007e-04    -3.356    -3.522    -0.165     25.07
 C(4)          7.375e-04
-   HCO3-           6.974e-04   4.854e-04    -3.157    -3.314    -0.157     25.91
-   CO3-2           1.577e-05   2.223e-06    -4.802    -5.653    -0.851     -1.35
+   HCO3-           6.974e-04   4.854e-04    -3.157    -3.314    -0.157     25.88
+   CO3-2           1.577e-05   2.223e-06    -4.802    -5.653    -0.851     -1.45
    MgCO3           1.412e-05   1.412e-05    -4.850    -4.850     0.000    -17.09
    CO2             1.018e-05   1.076e-05    -4.992    -4.968     0.024     34.43
 Ca            5.841e-03
@@ -137,7 +138,7 @@ Mg            2.807e-02
 Na            2.544e-01
    Na+             2.544e-01   1.837e-01    -0.595    -0.736    -0.141     -0.74
 S(6)          1.527e-02
-   SO4-2           1.527e-02   2.084e-03    -1.816    -2.681    -0.865     17.32
+   SO4-2           1.527e-02   2.084e-03    -1.816    -2.681    -0.865     18.12
    HSO4-           2.901e-09   1.985e-09    -8.537    -8.702    -0.165     40.79
 
 ------------------------------Saturation indices-------------------------------
@@ -152,10 +153,10 @@ S(6)          1.527e-02
   Bloedite         -6.63     -8.98   -2.35  Na2Mg(SO4)2:4H2O
   Brucite          -3.24    -14.12  -10.88  Mg(OH)2
   Burkeite        -14.66    -15.43   -0.77  Na6CO3(SO4)2
-  Calcite           0.01     -8.49   -8.50  CaCO3
+  Calcite          -0.09     -8.49   -8.41  CaCO3
   Carnallite      -11.16     -6.74    4.42  KMgCl3:6H2O
   CO2(g)           -3.50     -4.97   -1.47  CO2	 Pressure   0.0 atm, phi 1.000
-  Dolomite          0.81    -16.27  -17.08  CaMg(CO3)2
+  Dolomite          0.82    -16.27  -17.09  CaMg(CO3)2
   Epsomite         -2.99     -4.84   -1.85  MgSO4:7H2O
   Gaylussite       -6.22    -15.64   -9.42  CaNa2(CO3)2:5H2O
   Glaserite        -9.69    -13.50   -3.80  NaK3(SO4)2
@@ -211,18 +212,19 @@ Initial solution 2.	Composition during halite precipitation
 
                                        pH  =   5.000    
                                        pe  =   4.000    
-      Specific Conductance (�S/cm,  25�C)  = 187052
-                          Density (g/cm�)  =   1.27230
-                               Volume (L)  =   1.13169
+      Specific Conductance (µS/cm,  25°C)  = 189938
+                          Density (g/cm³)  =   1.27454
+                               Volume (L)  =   1.12971
+                        Viscosity (mPa s)  =   3.68619
                         Activity of water  =   0.678
                  Ionic strength (mol/kgw)  =   1.111e+01
                        Mass of water (kg)  =   1.000e+00
                  Total alkalinity (eq/kg)  =   7.522e-06
                        Total CO2 (mol/kg)  =   6.950e-06
-                         Temperature (�C)  =  25.00
+                         Temperature (°C)  =  25.00
                   Electrical balance (eq)  =   4.629e-02
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.29
-                               Iterations  =  16
+                               Iterations  =  16 (24 overall)
                          Gamma iterations  =   7
                       Osmotic coefficient  =   1.72913
                          Density of water  =   0.99704
@@ -233,7 +235,7 @@ Initial solution 2.	Composition during halite precipitation
 
                                                     MacInnes  MacInnes
                                 MacInnes       Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm�/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
    H+              5.437e-07   1.000e-05    -6.265    -5.000     1.265      0.00
    OH-             1.211e-08   6.863e-10    -7.917    -9.163    -1.246     11.12
@@ -241,10 +243,10 @@ Initial solution 2.	Composition during halite precipitation
 Br            3.785e-02
    Br-             3.785e-02   4.933e-02    -1.422    -1.307     0.115     26.52
 C(4)          6.950e-06
-   HCO3-           4.243e-06   3.324e-07    -5.372    -6.478    -1.106     46.24
+   HCO3-           4.243e-06   3.324e-07    -5.372    -6.478    -1.106     37.30
    CO2             2.631e-06   1.076e-05    -5.580    -4.968     0.612     34.43
    MgCO3           7.035e-08   7.035e-08    -7.153    -7.153     0.000    -17.09
-   CO3-2           5.753e-09   1.522e-12    -8.240   -11.818    -3.578     14.97
+   CO3-2           5.753e-09   1.522e-12    -8.240   -11.818    -3.578     14.43
 Cl            6.004e+00
    Cl-             6.004e+00   4.547e+00     0.778     0.658    -0.121     20.71
 K             4.578e-01
@@ -256,7 +258,7 @@ Mg            2.354e+00
 Na            2.720e+00
    Na+             2.720e+00   8.832e+00     0.435     0.946     0.511      2.22
 S(6)          8.986e-01
-   SO4-2           8.986e-01   2.396e-03    -0.046    -2.621    -2.574     30.60
+   SO4-2           8.986e-01   2.396e-03    -0.046    -2.621    -2.574     28.39
    HSO4-           2.838e-06   2.282e-06    -5.547    -5.642    -0.095     42.44
 
 ------------------------------Saturation indices-------------------------------
@@ -336,12 +338,12 @@ Solution fractions:                   Minimum        Maximum
    Solution   1      8.815e+01      8.780e+01      8.815e+01
    Solution   2      1.000e+00      1.000e+00      1.000e+00
 
-Phase mole transfers:                 Minimum        Maximum
-         H2O(g)     -4.837e+03     -4.817e+03     -4.817e+03   H2O
-        Calcite     -3.350e-02     -3.434e-02     -3.253e-02   CaCO3
-         CO2(g)     -3.151e-02     -3.397e-02     -2.893e-02   CO2
-         Gypsum     -4.814e-01     -4.951e-01     -4.658e-01   CaSO4:2H2O
-         Halite     -1.975e+01     -2.033e+01     -1.902e+01   NaCl
+Phase mole transfers:                 Minimum        Maximum   Formula             (Approximate SI in solution 1, 2 at 298 K,   1 atm)
+         H2O(g)     -4.837e+03     -4.817e+03     -4.817e+03   H2O                        ( -1.51, -1.67)
+        Calcite     -3.350e-02     -3.434e-02     -3.253e-02   CaCO3                      ( -0.09,      )
+         CO2(g)     -3.151e-02     -3.397e-02     -2.893e-02   CO2                        ( -3.50, -3.50)
+         Gypsum     -4.814e-01     -4.951e-01     -4.658e-01   CaSO4:2H2O                 ( -0.93,      )
+         Halite     -1.975e+01     -2.033e+01     -1.902e+01   NaCl                       ( -3.02,  0.02)
 
 Redox mole transfers:    
 
@@ -367,7 +369,3 @@ End of simulation.
 Reading input data for simulation 2.
 ------------------------------------
 
--------------------------------
-End of Run after 0.017 Seconds.
--------------------------------
-
diff --git a/ex17b.out b/ex17b.out
index 0dd079ed..eddc464d 100644
--- a/ex17b.out
+++ b/ex17b.out
@@ -92,15 +92,16 @@ Initial solution 1.	Black Sea water
 
                                        pH  =   8.000    
                                        pe  =   4.000    
-      Specific Conductance (�S/cm,  25�C)  = 30387
-                          Density (g/cm�)  =   1.01092
-                               Volume (L)  =   1.00789
+      Specific Conductance (µS/cm,  25°C)  = 30482
+                          Density (g/cm³)  =   1.01090
+                               Volume (L)  =   1.00790
+                        Viscosity (mPa s)  =   0.92638
                         Activity of water  =   0.990
                  Ionic strength (mol/kgw)  =   3.751e-01
                        Mass of water (kg)  =   1.000e+00
                  Total alkalinity (eq/kg)  =   7.601e-04
                        Total CO2 (mol/kg)  =   7.375e-04
-                         Temperature (�C)  =  25.00
+                         Temperature (°C)  =  25.00
                   Electrical balance (eq)  =   2.359e-03
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.36
                                Iterations  =   8
@@ -114,7 +115,7 @@ Initial solution 1.	Black Sea water
 
                                                     MacInnes  MacInnes
                                 MacInnes       Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm�/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
    OH-             1.669e-06   1.002e-06    -5.777    -5.999    -0.222     -3.15
    H+              1.290e-08   1.000e-08    -7.890    -8.000    -0.110      0.00
@@ -122,8 +123,8 @@ Initial solution 1.	Black Sea water
 Br            4.401e-04
    Br-             4.401e-04   3.007e-04    -3.356    -3.522    -0.165     25.07
 C(4)          7.375e-04
-   HCO3-           6.974e-04   4.854e-04    -3.157    -3.314    -0.157     25.91
-   CO3-2           1.577e-05   2.223e-06    -4.802    -5.653    -0.851     -1.35
+   HCO3-           6.974e-04   4.854e-04    -3.157    -3.314    -0.157     25.88
+   CO3-2           1.577e-05   2.223e-06    -4.802    -5.653    -0.851     -1.45
    MgCO3           1.412e-05   1.412e-05    -4.850    -4.850     0.000    -17.09
    CO2             1.018e-05   1.076e-05    -4.992    -4.968     0.024     34.43
 Ca            5.841e-03
@@ -139,7 +140,7 @@ Mg            2.807e-02
 Na            2.544e-01
    Na+             2.544e-01   1.837e-01    -0.595    -0.736    -0.141     -0.74
 S(6)          1.527e-02
-   SO4-2           1.527e-02   2.084e-03    -1.816    -2.681    -0.865     17.32
+   SO4-2           1.527e-02   2.084e-03    -1.816    -2.681    -0.865     18.12
    HSO4-           2.901e-09   1.985e-09    -8.537    -8.702    -0.165     40.79
 
 ------------------------------Saturation indices-------------------------------
@@ -154,10 +155,10 @@ S(6)          1.527e-02
   Bloedite         -6.63     -8.98   -2.35  Na2Mg(SO4)2:4H2O
   Brucite          -3.24    -14.12  -10.88  Mg(OH)2
   Burkeite        -14.66    -15.43   -0.77  Na6CO3(SO4)2
-  Calcite           0.01     -8.49   -8.50  CaCO3
+  Calcite          -0.09     -8.49   -8.41  CaCO3
   Carnallite      -11.16     -6.74    4.42  KMgCl3:6H2O
   CO2(g)           -3.50     -4.97   -1.47  CO2	 Pressure   0.0 atm, phi 1.000
-  Dolomite          0.81    -16.27  -17.08  CaMg(CO3)2
+  Dolomite          0.82    -16.27  -17.09  CaMg(CO3)2
   Epsomite         -2.99     -4.84   -1.85  MgSO4:7H2O
   Gaylussite       -6.22    -15.64   -9.42  CaNa2(CO3)2:5H2O
   Glaserite        -9.69    -13.50   -3.80  NaK3(SO4)2
@@ -226,8 +227,8 @@ Phase               SI  log IAP  log K(T, P)   Initial       Final       Delta
 
 Anhydrite        -1.27    -5.52     -4.25    0.000e+00           0   0.000e+00
 Bischofite       -8.16    -3.56      4.59    0.000e+00           0   0.000e+00
-CO2(g)           -3.50    -4.97     -1.47    1.000e+01   1.000e+01   3.300e-06
-Calcite           0.00    -8.50     -8.50    0.000e+00   3.893e-06   3.893e-06
+CO2(g)           -3.50    -4.97     -1.47    1.000e+01   1.000e+01   0.000e+00
+Calcite          -0.09    -8.49     -8.41    0.000e+00           0   0.000e+00
 Carnallite      -11.16    -6.74      4.42    0.000e+00           0   0.000e+00
 Epsomite         -2.99    -4.84     -1.85    0.000e+00           0   0.000e+00
 Glauberite       -4.32    -9.67     -5.35    0.000e+00           0   0.000e+00
@@ -242,8 +243,8 @@ Polyhalite       -9.73   -23.47    -13.74    0.000e+00           0   0.000e+00
 	Elements           Molality       Moles
 
 	Br                4.401e-04   4.401e-04
-	C                 7.303e-04   7.303e-04
-	Ca                5.837e-03   5.837e-03
+	C                 7.375e-04   7.375e-04
+	Ca                5.841e-03   5.841e-03
 	Cl                2.930e-01   2.930e-01
 	K                 4.960e-03   4.960e-03
 	Mg                2.807e-02   2.807e-02
@@ -252,76 +253,77 @@ Polyhalite       -9.73   -23.47    -13.74    0.000e+00           0   0.000e+00
 
 ----------------------------Description of solution----------------------------
 
-                                       pH  =   7.996      Charge balance
+                                       pH  =   8.000      Charge balance
                                        pe  =   4.000      Adjusted to redox equilibrium
-      Specific Conductance (�S/cm,  25�C)  = 30386
-                          Density (g/cm�)  =   1.01092
-                               Volume (L)  =   1.00789
+      Specific Conductance (µS/cm,  25°C)  = 30482
+                          Density (g/cm³)  =   1.01090
+                               Volume (L)  =   1.00790
+                        Viscosity (mPa s)  =   0.92638
                         Activity of water  =   0.990
                  Ionic strength (mol/kgw)  =   3.751e-01
                        Mass of water (kg)  =   1.000e+00
-                 Total alkalinity (eq/kg)  =   7.523e-04
-                       Total CO2 (mol/kg)  =   7.303e-04
-                         Temperature (�C)  =  25.00
+                 Total alkalinity (eq/kg)  =   7.601e-04
+                       Total CO2 (mol/kg)  =   7.375e-04
+                         Temperature (°C)  =  25.00
                   Electrical balance (eq)  =   2.359e-03
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.36
-                               Iterations  =   3
-                         Gamma iterations  =   2
+                               Iterations  =   1
+                         Gamma iterations  =   1
                       Osmotic coefficient  =   0.89867
                          Density of water  =   0.99704
                                   Total H  = 1.110131e+02
-                                  Total O  = 5.556949e+01
+                                  Total O  = 5.556951e+01
 
 ----------------------------Distribution of species----------------------------
 
                                                     MacInnes  MacInnes
                                 MacInnes       Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm�/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
-   OH-             1.653e-06   9.928e-07    -5.782    -6.003    -0.222     -3.15
-   H+              1.302e-08   1.010e-08    -7.885    -7.996    -0.110      0.00
+   OH-             1.669e-06   1.002e-06    -5.777    -5.999    -0.222     -3.15
+   H+              1.290e-08   1.000e-08    -7.890    -8.000    -0.110      0.00
    H2O             5.551e+01   9.903e-01     1.744    -0.004     0.000     18.07
 Br            4.401e-04
    Br-             4.401e-04   3.007e-04    -3.356    -3.522    -0.165     25.07
-C(4)          7.303e-04
-   HCO3-           6.908e-04   4.808e-04    -3.161    -3.318    -0.157     25.91
-   CO3-2           1.547e-05   2.181e-06    -4.810    -5.661    -0.851     -1.35
-   MgCO3           1.386e-05   1.386e-05    -4.858    -4.858     0.000    -17.09
+C(4)          7.375e-04
+   HCO3-           6.974e-04   4.854e-04    -3.157    -3.314    -0.157     25.88
+   CO3-2           1.577e-05   2.223e-06    -4.802    -5.653    -0.851     -1.45
+   MgCO3           1.412e-05   1.412e-05    -4.850    -4.850     0.000    -17.09
    CO2             1.018e-05   1.076e-05    -4.992    -4.968     0.024     34.43
-Ca            5.837e-03
-   Ca+2            5.837e-03   1.445e-03    -2.234    -2.840    -0.606    -16.97
+Ca            5.841e-03
+   Ca+2            5.841e-03   1.446e-03    -2.233    -2.840    -0.606    -16.97
 Cl            2.930e-01
    Cl-             2.930e-01   1.964e-01    -0.533    -0.707    -0.174     18.61
 K             4.960e-03
    K+              4.960e-03   3.419e-03    -2.305    -2.466    -0.162      9.48
 Mg            2.807e-02
-   Mg+2            2.806e-02   7.498e-03    -1.552    -2.125    -0.573    -20.69
-   MgCO3           1.386e-05   1.386e-05    -4.858    -4.858     0.000    -17.09
-   MgOH+           1.229e-06   1.142e-06    -5.910    -5.942    -0.032     (0)  
+   Mg+2            2.805e-02   7.498e-03    -1.552    -2.125    -0.573    -20.69
+   MgCO3           1.412e-05   1.412e-05    -4.850    -4.850     0.000    -17.09
+   MgOH+           1.241e-06   1.153e-06    -5.906    -5.938    -0.032     (0)  
 Na            2.544e-01
    Na+             2.544e-01   1.837e-01    -0.595    -0.736    -0.141     -0.74
 S(6)          1.527e-02
-   SO4-2           1.527e-02   2.084e-03    -1.816    -2.681    -0.865     17.32
-   HSO4-           2.929e-09   2.004e-09    -8.533    -8.698    -0.165     40.79
+   SO4-2           1.527e-02   2.084e-03    -1.816    -2.681    -0.865     18.12
+   HSO4-           2.901e-09   1.985e-09    -8.537    -8.702    -0.165     40.79
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
   Anhydrite        -1.27     -5.52   -4.25  CaSO4
-  Aragonite        -0.28     -8.50   -8.22  CaCO3
+  Aragonite        -0.27     -8.49   -8.22  CaCO3
   Arcanite         -5.73     -7.61   -1.88  K2SO4
-  Artinite         -3.26     16.40   19.66  Mg2CO3(OH)2:3H2O
+  Artinite         -3.25     16.41   19.66  Mg2CO3(OH)2:3H2O
   Bischofite       -8.16     -3.56    4.59  MgCl2:6H2O
   Bloedite         -6.63     -8.98   -2.35  Na2Mg(SO4)2:4H2O
-  Brucite          -3.25    -14.13  -10.88  Mg(OH)2
-  Burkeite        -14.67    -15.44   -0.77  Na6CO3(SO4)2
-  Calcite           0.00     -8.50   -8.50  CaCO3
+  Brucite          -3.24    -14.12  -10.88  Mg(OH)2
+  Burkeite        -14.66    -15.43   -0.77  Na6CO3(SO4)2
+  Calcite          -0.09     -8.49   -8.41  CaCO3
   Carnallite      -11.16     -6.74    4.42  KMgCl3:6H2O
   CO2(g)           -3.50     -4.97   -1.47  CO2	 Pressure   0.0 atm, phi 1.000
-  Dolomite          0.80    -16.29  -17.08  CaMg(CO3)2
+  Dolomite          0.82    -16.27  -17.09  CaMg(CO3)2
   Epsomite         -2.99     -4.84   -1.85  MgSO4:7H2O
-  Gaylussite       -6.23    -15.66   -9.42  CaNa2(CO3)2:5H2O
+  Gaylussite       -6.22    -15.64   -9.42  CaNa2(CO3)2:5H2O
   Glaserite        -9.69    -13.50   -3.80  NaK3(SO4)2
   Glauberite       -4.32     -9.67   -5.35  Na2Ca(SO4)2
   Goergeyite       -5.85    -35.22  -29.37  K2Ca5(SO4)6H2O
@@ -329,30 +331,30 @@ S(6)          1.527e-02
   H2O(g)           -1.51     -0.00    1.50  H2O
   Halite           -3.02     -1.44    1.58  NaCl
   Hexahydrite      -3.26     -4.83   -1.57  MgSO4:6H2O
-  Huntite          -0.75      9.50   10.24  CaMg3(CO3)4
+  Huntite          -0.71      9.53   10.24  CaMg3(CO3)4
   Kainite          -7.80     -7.99   -0.19  KMgClSO4:3H2O
   Kalicinite       -6.18    -16.12   -9.94  KHCO3
   Kieserite        -4.54     -4.81   -0.27  MgSO4:H2O
-  Labile_S         -8.16    -13.84   -5.67  Na4Ca(SO4)3:2H2O
+  Labile_S         -8.16    -13.83   -5.67  Na4Ca(SO4)3:2H2O
   Leonhardite      -3.94     -4.82   -0.89  MgSO4:4H2O
   Leonite          -8.46    -12.44   -3.98  K2Mg(SO4)2:4H2O
-  Magnesite         0.05     -7.79   -7.83  MgCO3
+  Magnesite         0.06     -7.78   -7.83  MgCO3
   MgCl2_2H2O      -18.10     -3.55   14.56  MgCl2:2H2O
   MgCl2_4H2O      -10.53     -3.56    6.98  MgCl2:4H2O
   Mirabilite       -2.96     -4.20   -1.24  Na2SO4:10H2O
-  Misenite        -75.67    -86.47  -10.81  K8H6(SO4)7
+  Misenite        -75.69    -86.50  -10.81  K8H6(SO4)7
   Nahcolite        -3.65    -14.39  -10.74  NaHCO3
-  Natron           -6.35     -7.18   -0.82  Na2CO3:10H2O
-  Nesquehonite     -2.63     -7.80   -5.17  MgCO3:3H2O
+  Natron           -6.34     -7.17   -0.82  Na2CO3:10H2O
+  Nesquehonite     -2.62     -7.79   -5.17  MgCO3:3H2O
   Pentahydrite     -3.54     -4.83   -1.28  MgSO4:5H2O
-  Pirssonite       -6.41    -15.64   -9.23  Na2Ca(CO3)2:2H2O
+  Pirssonite       -6.39    -15.63   -9.23  Na2Ca(CO3)2:2H2O
   Polyhalite       -9.73    -23.47  -13.74  K2MgCa2(SO4)4:2H2O
-  Portlandite      -9.66    -14.85   -5.19  Ca(OH)2
+  Portlandite      -9.65    -14.84   -5.19  Ca(OH)2
   Schoenite        -8.12    -12.44   -4.33  K2Mg(SO4)2:6H2O
   Sylvite          -4.07     -3.17    0.90  KCl
   Syngenite        -6.71    -13.14   -6.43  K2Ca(SO4)2:H2O
   Thenardite       -3.85     -4.15   -0.30  Na2SO4
-  Trona           -10.15    -21.53  -11.38  Na3H(CO3)2:2H2O
+  Trona           -10.14    -21.52  -11.38  Na3H(CO3)2:2H2O
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -384,11 +386,11 @@ Phase               SI  log IAP  log K(T, P)   Initial       Final       Delta
 
 Anhydrite        -0.77    -5.02     -4.25    0.000e+00           0   0.000e+00
 Bischofite       -6.95    -2.36      4.59    0.000e+00           0   0.000e+00
-CO2(g)           -3.50    -4.97     -1.47    1.000e+01   1.000e+01   2.551e-04
-Calcite           0.00    -8.50     -8.50    3.893e-06   2.723e-04   2.684e-04
+CO2(g)           -3.50    -4.97     -1.47    1.000e+01   1.000e+01   2.474e-04
+Calcite           0.00    -8.41     -8.41    0.000e+00   2.586e-04   2.586e-04
 Carnallite       -9.13    -4.71      4.42    0.000e+00           0   0.000e+00
 Epsomite         -2.50    -4.35     -1.85    0.000e+00           0   0.000e+00
-Glauberite       -2.83    -8.18     -5.35    0.000e+00           0   0.000e+00
+Glauberite       -2.82    -8.17     -5.35    0.000e+00           0   0.000e+00
 Gypsum           -0.44    -5.04     -4.60    0.000e+00           0   0.000e+00
 Halite           -2.17    -0.59      1.58    0.000e+00           0   0.000e+00
 Hexahydrite      -2.77    -4.34     -1.57    0.000e+00           0   0.000e+00
@@ -400,8 +402,8 @@ Polyhalite       -7.26   -21.00    -13.74    0.000e+00           0   0.000e+00
 	Elements           Molality       Moles
 
 	Br                1.252e-03   4.401e-04
-	C                 5.884e-04   2.068e-04
-	Ca                1.585e-02   5.569e-03
+	C                 6.589e-04   2.315e-04
+	Ca                1.589e-02   5.583e-03
 	Cl                8.339e-01   2.930e-01
 	K                 1.411e-02   4.960e-03
 	Mg                7.987e-02   2.807e-02
@@ -410,17 +412,18 @@ Polyhalite       -7.26   -21.00    -13.74    0.000e+00           0   0.000e+00
 
 ----------------------------Description of solution----------------------------
 
-                                       pH  =   7.801      Charge balance
+                                       pH  =   7.848      Charge balance
                                        pe  =   4.000      Adjusted to redox equilibrium
-      Specific Conductance (�S/cm,  25�C)  = 73477
-                          Density (g/cm�)  =   1.03527
+      Specific Conductance (µS/cm,  25°C)  = 73783
+                          Density (g/cm³)  =   1.03526
                                Volume (L)  =   0.35767
+                        Viscosity (mPa s)  =   0.99317
                         Activity of water  =   0.972
                  Ionic strength (mol/kgw)  =   1.065e+00
                        Mass of water (kg)  =   3.514e-01
-                 Total alkalinity (eq/kg)  =   6.131e-04
-                       Total CO2 (mol/kg)  =   5.884e-04
-                         Temperature (�C)  =  25.00
+                 Total alkalinity (eq/kg)  =   6.913e-04
+                       Total CO2 (mol/kg)  =   6.589e-04
+                         Temperature (°C)  =  25.00
                   Electrical balance (eq)  =   2.359e-03
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.36
                                Iterations  =  14
@@ -428,89 +431,89 @@ Polyhalite       -7.26   -21.00    -13.74    0.000e+00           0   0.000e+00
                       Osmotic coefficient  =   0.91503
                          Density of water  =   0.99704
                                   Total H  = 3.901313e+01
-                                  Total O  = 1.956817e+01
+                                  Total O  = 1.956824e+01
 
 ----------------------------Distribution of species----------------------------
 
                                                     MacInnes  MacInnes
                                 MacInnes       Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm�/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
-   OH-             1.323e-06   6.219e-07    -5.878    -6.206    -0.328     -2.00
-   H+              1.804e-08   1.582e-08    -7.744    -7.801    -0.057      0.00
+   OH-             1.475e-06   6.933e-07    -5.831    -6.159    -0.328     -2.00
+   H+              1.618e-08   1.419e-08    -7.791    -7.848    -0.057      0.00
    H2O             5.551e+01   9.722e-01     1.744    -0.012     0.000     18.07
 Br            1.252e-03
    Br-             1.252e-03   7.919e-04    -2.902    -3.101    -0.199     25.39
-C(4)          5.884e-04
-   HCO3-           5.487e-04   3.012e-04    -3.261    -3.521    -0.260     27.45
-   CO3-2           1.542e-05   8.715e-07    -4.812    -6.060    -1.248      0.62
-   MgCO3           1.516e-05   1.516e-05    -4.819    -4.819     0.000    -17.09
+C(4)          6.589e-04
+   HCO3-           6.116e-04   3.357e-04    -3.214    -3.474    -0.260     27.27
+   CO3-2           1.917e-05   1.083e-06    -4.717    -5.965    -1.248      0.59
+   MgCO3           1.884e-05   1.884e-05    -4.725    -4.725     0.000    -17.09
    CO2             9.195e-06   1.076e-05    -5.036    -4.968     0.068     34.43
-Ca            1.585e-02
-   Ca+2            1.585e-02   3.617e-03    -1.800    -2.442    -0.642    -16.43
+Ca            1.589e-02
+   Ca+2            1.589e-02   3.626e-03    -1.799    -2.441    -0.642    -16.43
 Cl            8.339e-01
-   Cl-             8.339e-01   5.010e-01    -0.079    -0.300    -0.221     18.97
+   Cl-             8.339e-01   5.009e-01    -0.079    -0.300    -0.221     18.97
 K             1.411e-02
    K+              1.411e-02   8.943e-03    -1.850    -2.049    -0.198      9.88
 Mg            7.987e-02
-   Mg+2            7.986e-02   2.053e-02    -1.098    -1.688    -0.590    -20.14
-   MgCO3           1.516e-05   1.516e-05    -4.819    -4.819     0.000    -17.09
-   MgOH+           1.983e-06   1.958e-06    -5.703    -5.708    -0.006     (0)  
+   Mg+2            7.985e-02   2.053e-02    -1.098    -1.688    -0.590    -20.14
+   MgCO3           1.884e-05   1.884e-05    -4.725    -4.725     0.000    -17.09
+   MgOH+           2.211e-06   2.182e-06    -5.655    -5.661    -0.006     (0)  
 Na            7.238e-01
    Na+             7.238e-01   5.140e-01    -0.140    -0.289    -0.149     -0.27
 S(6)          4.345e-02
-   SO4-2           4.345e-02   2.642e-03    -1.362    -2.578    -1.216     19.41
-   HSO4-           6.518e-09   3.983e-09    -8.186    -8.400    -0.214     41.13
+   SO4-2           4.345e-02   2.642e-03    -1.362    -2.578    -1.216     19.70
+   HSO4-           5.845e-09   3.572e-09    -8.233    -8.447    -0.214     41.13
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
   Anhydrite        -0.77     -5.02   -4.25  CaSO4
-  Aragonite        -0.28     -8.50   -8.22  CaCO3
+  Aragonite        -0.19     -8.41   -8.22  CaCO3
   Arcanite         -4.80     -6.68   -1.88  K2SO4
-  Artinite         -3.22     16.44   19.66  Mg2CO3(OH)2:3H2O
+  Artinite         -3.03     16.63   19.66  Mg2CO3(OH)2:3H2O
   Bischofite       -6.95     -2.36    4.59  MgCl2:6H2O
   Bloedite         -5.12     -7.47   -2.35  Na2Mg(SO4)2:4H2O
-  Brucite          -3.22    -14.10  -10.88  Mg(OH)2
-  Burkeite        -12.18    -12.95   -0.77  Na6CO3(SO4)2
-  Calcite           0.00     -8.50   -8.50  CaCO3
+  Brucite          -3.13    -14.01  -10.88  Mg(OH)2
+  Burkeite        -12.08    -12.86   -0.77  Na6CO3(SO4)2
+  Calcite           0.00     -8.41   -8.41  CaCO3
   Carnallite       -9.13     -4.71    4.42  KMgCl3:6H2O
   CO2(g)           -3.50     -4.97   -1.47  CO2	 Pressure   0.0 atm, phi 1.000
-  Dolomite          0.83    -16.25  -17.08  CaMg(CO3)2
+  Dolomite          1.03    -16.06  -17.09  CaMg(CO3)2
   Epsomite         -2.50     -4.35   -1.85  MgSO4:7H2O
-  Gaylussite       -5.78    -15.20   -9.42  CaNa2(CO3)2:5H2O
+  Gaylussite       -5.59    -15.01   -9.42  CaNa2(CO3)2:5H2O
   Glaserite        -7.79    -11.59   -3.80  NaK3(SO4)2
-  Glauberite       -2.83     -8.18   -5.35  Na2Ca(SO4)2
-  Goergeyite       -2.42    -31.79  -29.37  K2Ca5(SO4)6H2O
+  Glauberite       -2.82     -8.17   -5.35  Na2Ca(SO4)2
+  Goergeyite       -2.41    -31.78  -29.37  K2Ca5(SO4)6H2O
   Gypsum           -0.44     -5.04   -4.60  CaSO4:2H2O
   H2O(g)           -1.52     -0.01    1.50  H2O
   Halite           -2.17     -0.59    1.58  NaCl
   Hexahydrite      -2.77     -4.34   -1.57  MgSO4:6H2O
-  Huntite          -0.63      9.61   10.24  CaMg3(CO3)4
+  Huntite          -0.25      9.99   10.24  CaMg3(CO3)4
   Kainite          -6.46     -6.65   -0.19  KMgClSO4:3H2O
-  Kalicinite       -5.97    -15.91   -9.94  KHCO3
+  Kalicinite       -5.92    -15.86   -9.94  KHCO3
   Kieserite        -4.01     -4.28   -0.27  MgSO4:H2O
   Labile_S         -5.68    -11.36   -5.67  Na4Ca(SO4)3:2H2O
   Leonhardite      -3.43     -4.31   -0.89  MgSO4:4H2O
   Leonite          -7.01    -10.99   -3.98  K2Mg(SO4)2:4H2O
-  Magnesite         0.09     -7.75   -7.83  MgCO3
+  Magnesite         0.18     -7.65   -7.83  MgCO3
   MgCl2_2H2O      -16.87     -2.31   14.56  MgCl2:2H2O
   MgCl2_4H2O       -9.32     -2.34    6.98  MgCl2:4H2O
   Mirabilite       -2.04     -3.28   -1.24  Na2SO4:10H2O
-  Misenite        -70.43    -81.24  -10.81  K8H6(SO4)7
-  Nahcolite        -3.41    -14.15  -10.74  NaHCO3
-  Natron           -5.94     -6.76   -0.82  Na2CO3:10H2O
-  Nesquehonite     -2.62     -7.78   -5.17  MgCO3:3H2O
+  Misenite        -70.72    -81.52  -10.81  K8H6(SO4)7
+  Nahcolite        -3.36    -14.10  -10.74  NaHCO3
+  Natron           -5.84     -6.67   -0.82  Na2CO3:10H2O
+  Nesquehonite     -2.52     -7.69   -5.17  MgCO3:3H2O
   Pentahydrite     -3.04     -4.33   -1.28  MgSO4:5H2O
-  Pirssonite       -5.93    -15.16   -9.23  Na2Ca(CO3)2:2H2O
+  Pirssonite       -5.74    -14.97   -9.23  Na2Ca(CO3)2:2H2O
   Polyhalite       -7.26    -21.00  -13.74  K2MgCa2(SO4)4:2H2O
-  Portlandite      -9.66    -14.85   -5.19  Ca(OH)2
+  Portlandite      -9.57    -14.76   -5.19  Ca(OH)2
   Schoenite        -6.69    -11.01   -4.33  K2Mg(SO4)2:6H2O
   Sylvite          -3.25     -2.35    0.90  KCl
   Syngenite        -5.28    -11.71   -6.43  K2Ca(SO4)2:H2O
   Thenardite       -2.86     -3.16   -0.30  Na2SO4
-  Trona            -9.43    -20.81  -11.38  Na3H(CO3)2:2H2O
+  Trona            -9.29    -20.67  -11.38  Na3H(CO3)2:2H2O
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -542,8 +545,8 @@ Phase               SI  log IAP  log K(T, P)   Initial       Final       Delta
 
 Anhydrite        -0.65    -4.90     -4.25    0.000e+00           0   0.000e+00
 Bischofite       -6.67    -2.08      4.59    0.000e+00           0   0.000e+00
-CO2(g)           -3.50    -4.97     -1.47    1.000e+01   1.000e+01   2.582e-05
-Calcite           0.00    -8.50     -8.50    2.723e-04   2.997e-04   2.738e-05
+CO2(g)           -3.50    -4.97     -1.47    1.000e+01   1.000e+01   2.868e-05
+Calcite           0.00    -8.41     -8.41    2.586e-04   2.893e-04   3.077e-05
 Carnallite       -8.66    -4.24      4.42    0.000e+00           0   0.000e+00
 Epsomite         -2.40    -4.24     -1.85    0.000e+00           0   0.000e+00
 Glauberite       -2.49    -7.84     -5.35    0.000e+00           0   0.000e+00
@@ -558,8 +561,8 @@ Polyhalite       -6.70   -20.44    -13.74    0.000e+00           0   0.000e+00
 	Elements           Molality       Moles
 
 	Br                1.575e-03   4.401e-04
-	C                 5.498e-04   1.536e-04
-	Ca                1.984e-02   5.541e-03
+	C                 6.160e-04   1.721e-04
+	Ca                1.987e-02   5.552e-03
 	Cl                1.049e+00   2.930e-01
 	K                 1.775e-02   4.960e-03
 	Mg                1.005e-01   2.807e-02
@@ -568,17 +571,18 @@ Polyhalite       -6.70   -20.44    -13.74    0.000e+00           0   0.000e+00
 
 ----------------------------Description of solution----------------------------
 
-                                       pH  =   7.745      Charge balance
+                                       pH  =   7.793      Charge balance
                                        pe  =   4.000      Adjusted to redox equilibrium
-      Specific Conductance (�S/cm,  25�C)  = 87888
-                          Density (g/cm�)  =   1.04464
+      Specific Conductance (µS/cm,  25°C)  = 88277
+                          Density (g/cm³)  =   1.04463
                                Volume (L)  =   0.28547
+                        Viscosity (mPa s)  =   1.02147
                         Activity of water  =   0.965
                  Ionic strength (mol/kgw)  =   1.340e+00
                        Mass of water (kg)  =   2.794e-01
-                 Total alkalinity (eq/kg)  =   5.752e-04
-                       Total CO2 (mol/kg)  =   5.498e-04
-                         Temperature (�C)  =  25.00
+                 Total alkalinity (eq/kg)  =   6.494e-04
+                       Total CO2 (mol/kg)  =   6.160e-04
+                         Temperature (°C)  =  25.00
                   Electrical balance (eq)  =   2.359e-03
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.36
                                Iterations  =   7
@@ -586,58 +590,58 @@ Polyhalite       -6.70   -20.44    -13.74    0.000e+00           0   0.000e+00
                       Osmotic coefficient  =   0.92645
                          Density of water  =   0.99704
                                   Total H  = 3.101313e+01
-                                  Total O  = 1.556804e+01
+                                  Total O  = 1.556809e+01
 
 ----------------------------Distribution of species----------------------------
 
                                                     MacInnes  MacInnes
                                 MacInnes       Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm�/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
-   OH-             1.237e-06   5.433e-07    -5.908    -6.265    -0.357     -1.59
-   H+              1.911e-08   1.797e-08    -7.719    -7.745    -0.027      0.00
+   OH-             1.379e-06   6.059e-07    -5.860    -6.218    -0.357     -1.59
+   H+              1.714e-08   1.612e-08    -7.766    -7.793    -0.027      0.00
    H2O             5.551e+01   9.647e-01     1.744    -0.016     0.000     18.07
 Br            1.575e-03
    Br-             1.575e-03   9.887e-04    -2.803    -3.005    -0.202     25.48
-C(4)          5.498e-04
-   HCO3-           5.102e-04   2.631e-04    -3.292    -3.580    -0.288     28.02
-   MgCO3           1.551e-05   1.551e-05    -4.809    -4.809     0.000    -17.09
-   CO3-2           1.526e-05   6.704e-07    -4.817    -6.174    -1.357      1.25
+C(4)          6.160e-04
+   HCO3-           5.689e-04   2.934e-04    -3.245    -3.532    -0.288     27.73
+   MgCO3           1.929e-05   1.929e-05    -4.715    -4.715     0.000    -17.09
+   CO3-2           1.898e-05   8.338e-07    -4.722    -6.079    -1.357      1.24
    CO2             8.831e-06   1.076e-05    -5.054    -4.968     0.086     34.43
-Ca            1.984e-02
-   Ca+2            1.984e-02   4.701e-03    -1.703    -2.328    -0.625    -16.27
+Ca            1.987e-02
+   Ca+2            1.987e-02   4.710e-03    -1.702    -2.327    -0.625    -16.27
 Cl            1.049e+00
    Cl-             1.049e+00   6.177e-01     0.021    -0.209    -0.230     19.08
 K             1.775e-02
    K+              1.775e-02   1.111e-02    -1.751    -1.954    -0.203     10.02
 Mg            1.005e-01
    Mg+2            1.005e-01   2.730e-02    -0.998    -1.564    -0.566    -19.97
-   MgCO3           1.551e-05   1.551e-05    -4.809    -4.809     0.000    -17.09
-   MgOH+           2.307e-06   2.275e-06    -5.637    -5.643    -0.006     (0)  
+   MgCO3           1.929e-05   1.929e-05    -4.715    -4.715     0.000    -17.09
+   MgOH+           2.573e-06   2.537e-06    -5.590    -5.596    -0.006     (0)  
 Na            9.105e-01
    Na+             9.105e-01   6.552e-01    -0.041    -0.184    -0.143     -0.14
 S(6)          5.466e-02
-   SO4-2           5.466e-02   2.684e-03    -1.262    -2.571    -1.309     20.03
-   HSO4-           7.722e-09   4.594e-09    -8.112    -8.338    -0.226     41.22
+   SO4-2           5.466e-02   2.683e-03    -1.262    -2.571    -1.309     20.17
+   HSO4-           6.924e-09   4.119e-09    -8.160    -8.385    -0.226     41.22
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
   Anhydrite        -0.65     -4.90   -4.25  CaSO4
-  Aragonite        -0.28     -8.50   -8.22  CaCO3
+  Aragonite        -0.19     -8.41   -8.22  CaCO3
   Arcanite         -4.60     -6.48   -1.88  K2SO4
-  Artinite         -3.21     16.45   19.66  Mg2CO3(OH)2:3H2O
+  Artinite         -3.02     16.64   19.66  Mg2CO3(OH)2:3H2O
   Bischofite       -6.67     -2.08    4.59  MgCl2:6H2O
   Bloedite         -4.79     -7.14   -2.35  Na2Mg(SO4)2:4H2O
-  Brucite          -3.21    -14.09  -10.88  Mg(OH)2
-  Burkeite        -11.65    -12.42   -0.77  Na6CO3(SO4)2
-  Calcite           0.00     -8.50   -8.50  CaCO3
+  Brucite          -3.12    -14.00  -10.88  Mg(OH)2
+  Burkeite        -11.55    -12.32   -0.77  Na6CO3(SO4)2
+  Calcite           0.00     -8.41   -8.41  CaCO3
   Carnallite       -8.66     -4.24    4.42  KMgCl3:6H2O
   CO2(g)           -3.50     -4.97   -1.47  CO2	 Pressure   0.0 atm, phi 1.000
-  Dolomite          0.84    -16.24  -17.08  CaMg(CO3)2
+  Dolomite          1.04    -16.05  -17.09  CaMg(CO3)2
   Epsomite         -2.40     -4.24   -1.85  MgSO4:7H2O
-  Gaylussite       -5.70    -15.12   -9.42  CaNa2(CO3)2:5H2O
+  Gaylussite       -5.51    -14.93   -9.42  CaNa2(CO3)2:5H2O
   Glaserite        -7.39    -11.19   -3.80  NaK3(SO4)2
   Glauberite       -2.49     -7.84   -5.35  Na2Ca(SO4)2
   Goergeyite       -1.62    -30.99  -29.37  K2Ca5(SO4)6H2O
@@ -645,30 +649,30 @@ S(6)          5.466e-02
   H2O(g)           -1.52     -0.02    1.50  H2O
   Halite           -1.97     -0.39    1.58  NaCl
   Hexahydrite      -2.66     -4.23   -1.57  MgSO4:6H2O
-  Huntite          -0.60      9.64   10.24  CaMg3(CO3)4
+  Huntite          -0.22     10.02   10.24  CaMg3(CO3)4
   Kainite          -6.15     -6.35   -0.19  KMgClSO4:3H2O
-  Kalicinite       -5.93    -15.87   -9.94  KHCO3
+  Kalicinite       -5.89    -15.83   -9.94  KHCO3
   Kieserite        -3.88     -4.15   -0.27  MgSO4:H2O
-  Labile_S         -5.14    -10.81   -5.67  Na4Ca(SO4)3:2H2O
+  Labile_S         -5.13    -10.81   -5.67  Na4Ca(SO4)3:2H2O
   Leonhardite      -3.31     -4.20   -0.89  MgSO4:4H2O
   Leonite          -6.70    -10.68   -3.98  K2Mg(SO4)2:4H2O
-  Magnesite         0.10     -7.74   -7.83  MgCO3
+  Magnesite         0.19     -7.64   -7.83  MgCO3
   MgCl2_2H2O      -16.57     -2.01   14.56  MgCl2:2H2O
   MgCl2_4H2O       -9.02     -2.04    6.98  MgCl2:4H2O
   Mirabilite       -1.85     -3.09   -1.24  Na2SO4:10H2O
-  Misenite        -69.30    -80.10  -10.81  K8H6(SO4)7
-  Nahcolite        -3.36    -14.10  -10.74  NaHCO3
-  Natron           -5.87     -6.70   -0.82  Na2CO3:10H2O
-  Nesquehonite     -2.62     -7.78   -5.17  MgCO3:3H2O
+  Misenite        -69.58    -80.39  -10.81  K8H6(SO4)7
+  Nahcolite        -3.31    -14.06  -10.74  NaHCO3
+  Natron           -5.78     -6.60   -0.82  Na2CO3:10H2O
+  Nesquehonite     -2.52     -7.69   -5.17  MgCO3:3H2O
   Pentahydrite     -2.93     -4.21   -1.28  MgSO4:5H2O
-  Pirssonite       -5.84    -15.07   -9.23  Na2Ca(CO3)2:2H2O
+  Pirssonite       -5.65    -14.88   -9.23  Na2Ca(CO3)2:2H2O
   Polyhalite       -6.70    -20.44  -13.74  K2MgCa2(SO4)4:2H2O
-  Portlandite      -9.67    -14.86   -5.19  Ca(OH)2
+  Portlandite      -9.57    -14.76   -5.19  Ca(OH)2
   Schoenite        -6.38    -10.71   -4.33  K2Mg(SO4)2:6H2O
   Sylvite          -3.06     -2.16    0.90  KCl
   Syngenite        -4.96    -11.39   -6.43  K2Ca(SO4)2:H2O
   Thenardite       -2.64     -2.94   -0.30  Na2SO4
-  Trona            -9.29    -20.67  -11.38  Na3H(CO3)2:2H2O
+  Trona            -9.15    -20.53  -11.38  Na3H(CO3)2:2H2O
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -700,8 +704,8 @@ Phase               SI  log IAP  log K(T, P)   Initial       Final       Delta
 
 Anhydrite        -0.48    -4.73     -4.25    0.000e+00           0   0.000e+00
 Bischofite       -6.28    -1.68      4.59    0.000e+00           0   0.000e+00
-CO2(g)           -3.50    -4.97     -1.47    1.000e+01   1.000e+01   2.489e-05
-Calcite           0.00    -8.50     -8.50    2.997e-04   3.262e-04   2.648e-05
+CO2(g)           -3.50    -4.97     -1.47    1.000e+01   1.000e+01   2.765e-05
+Calcite           0.00    -8.41     -8.41    2.893e-04   3.191e-04   2.979e-05
 Carnallite       -8.02    -3.60      4.42    0.000e+00           0   0.000e+00
 Epsomite         -2.25    -4.10     -1.85    0.000e+00           0   0.000e+00
 Glauberite       -2.03    -7.38     -5.35    0.000e+00           0   0.000e+00
@@ -709,15 +713,15 @@ Gypsum           -0.17    -4.77     -4.60    0.000e+00           0   0.000e+00
 Halite           -1.71    -0.13      1.58    0.000e+00           0   0.000e+00
 Hexahydrite      -2.51    -4.08     -1.57    0.000e+00           0   0.000e+00
 Kieserite        -3.70    -3.97     -0.27    0.000e+00           0   0.000e+00
-Polyhalite       -5.94   -19.68    -13.74    0.000e+00           0   0.000e+00
+Polyhalite       -5.93   -19.68    -13.74    0.000e+00           0   0.000e+00
 
 -----------------------------Solution composition------------------------------
 
 	Elements           Molality       Moles
 
 	Br                2.123e-03   4.401e-04
-	C                 4.931e-04   1.022e-04
-	Ca                2.660e-02   5.515e-03
+	C                 5.530e-04   1.146e-04
+	Ca                2.664e-02   5.522e-03
 	Cl                1.414e+00   2.930e-01
 	K                 2.393e-02   4.960e-03
 	Mg                1.354e-01   2.807e-02
@@ -726,17 +730,18 @@ Polyhalite       -5.94   -19.68    -13.74    0.000e+00           0   0.000e+00
 
 ----------------------------Description of solution----------------------------
 
-                                       pH  =   7.663      Charge balance
+                                       pH  =   7.710      Charge balance
                                        pe  =   4.000      Adjusted to redox equilibrium
-      Specific Conductance (�S/cm,  25�C)  = 109691
-                          Density (g/cm�)  =   1.06016
+      Specific Conductance (µS/cm,  25°C)  = 110217
+                          Density (g/cm³)  =   1.06017
                                Volume (L)  =   0.21331
+                        Viscosity (mPa s)  =   1.07209
                         Activity of water  =   0.952
                  Ionic strength (mol/kgw)  =   1.805e+00
                        Mass of water (kg)  =   2.073e-01
-                 Total alkalinity (eq/kg)  =   5.197e-04
-                       Total CO2 (mol/kg)  =   4.931e-04
-                         Temperature (�C)  =  25.00
+                 Total alkalinity (eq/kg)  =   5.877e-04
+                       Total CO2 (mol/kg)  =   5.530e-04
+                         Temperature (°C)  =  25.00
                   Electrical balance (eq)  =   2.359e-03
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.36
                                Iterations  =   9
@@ -744,89 +749,89 @@ Polyhalite       -5.94   -19.68    -13.74    0.000e+00           0   0.000e+00
                       Osmotic coefficient  =   0.94910
                          Density of water  =   0.99704
                                   Total H  = 2.301313e+01
-                                  Total O  = 1.156791e+01
+                                  Total O  = 1.156794e+01
 
 ----------------------------Distribution of species----------------------------
 
                                                     MacInnes  MacInnes
                                 MacInnes       Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm�/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
-   OH-             1.110e-06   4.428e-07    -5.955    -6.354    -0.399     -0.90
-   H+              2.030e-08   2.175e-08    -7.692    -7.663     0.030      0.00
+   OH-             1.238e-06   4.940e-07    -5.907    -6.306    -0.399     -0.90
+   H+              1.820e-08   1.950e-08    -7.740    -7.710     0.030      0.00
    H2O             5.551e+01   9.516e-01     1.744    -0.022     0.000     18.07
 Br            2.123e-03
    Br-             2.123e-03   1.333e-03    -2.673    -2.875    -0.202     25.61
-C(4)          4.931e-04
-   HCO3-           4.540e-04   2.145e-04    -3.343    -3.669    -0.326     28.97
-   MgCO3           1.611e-05   1.611e-05    -4.793    -4.793     0.000    -17.09
-   CO3-2           1.473e-05   4.515e-07    -4.832    -6.345    -1.514      2.21
+C(4)          5.530e-04
+   HCO3-           5.064e-04   2.392e-04    -3.295    -3.621    -0.326     28.42
+   MgCO3           2.004e-05   2.004e-05    -4.698    -4.698     0.000    -17.09
+   CO3-2           1.833e-05   5.618e-07    -4.737    -6.250    -1.514      2.21
    CO2             8.248e-06   1.076e-05    -5.084    -4.968     0.115     34.43
-Ca            2.660e-02
-   Ca+2            2.660e-02   6.981e-03    -1.575    -2.156    -0.581    -16.03
+Ca            2.664e-02
+   Ca+2            2.664e-02   6.991e-03    -1.575    -2.155    -0.581    -16.03
 Cl            1.414e+00
    Cl-             1.414e+00   8.154e-01     0.150    -0.089    -0.239     19.23
 K             2.393e-02
    K+              2.393e-02   1.486e-02    -1.621    -1.828    -0.207     10.24
 Mg            1.354e-01
    Mg+2            1.354e-01   4.210e-02    -0.868    -1.376    -0.507    -19.72
-   MgCO3           1.611e-05   1.611e-05    -4.793    -4.793     0.000    -17.09
-   MgOH+           2.953e-06   2.859e-06    -5.530    -5.544    -0.014     (0)  
+   MgCO3           2.004e-05   2.004e-05    -4.698    -4.698     0.000    -17.09
+   MgOH+           3.294e-06   3.189e-06    -5.482    -5.496    -0.014     (0)  
 Na            1.227e+00
    Na+             1.227e+00   9.140e-01     0.089    -0.039    -0.128      0.06
 S(6)          7.367e-02
-   SO4-2           7.367e-02   2.673e-03    -1.133    -2.573    -1.440     20.94
-   HSO4-           9.655e-09   5.538e-09    -8.015    -8.257    -0.241     41.36
+   SO4-2           7.367e-02   2.673e-03    -1.133    -2.573    -1.440     20.87
+   HSO4-           8.654e-09   4.964e-09    -8.063    -8.304    -0.241     41.36
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
   Anhydrite        -0.48     -4.73   -4.25  CaSO4
-  Aragonite        -0.28     -8.50   -8.22  CaCO3
+  Aragonite        -0.19     -8.41   -8.22  CaCO3
   Arcanite         -4.35     -6.23   -1.88  K2SO4
-  Artinite         -3.20     16.46   19.66  Mg2CO3(OH)2:3H2O
+  Artinite         -3.01     16.65   19.66  Mg2CO3(OH)2:3H2O
   Bischofite       -6.28     -1.68    4.59  MgCl2:6H2O
   Bloedite         -4.34     -6.69   -2.35  Na2Mg(SO4)2:4H2O
-  Brucite          -3.20    -14.08  -10.88  Mg(OH)2
-  Burkeite        -10.95    -11.73   -0.77  Na6CO3(SO4)2
-  Calcite           0.00     -8.50   -8.50  CaCO3
+  Brucite          -3.11    -13.99  -10.88  Mg(OH)2
+  Burkeite        -10.86    -11.63   -0.77  Na6CO3(SO4)2
+  Calcite           0.00     -8.41   -8.41  CaCO3
   Carnallite       -8.02     -3.60    4.42  KMgCl3:6H2O
   CO2(g)           -3.50     -4.97   -1.47  CO2	 Pressure   0.0 atm, phi 1.000
-  Dolomite          0.86    -16.22  -17.08  CaMg(CO3)2
+  Dolomite          1.05    -16.03  -17.09  CaMg(CO3)2
   Epsomite         -2.25     -4.10   -1.85  MgSO4:7H2O
-  Gaylussite       -5.61    -15.03   -9.42  CaNa2(CO3)2:5H2O
+  Gaylussite       -5.42    -14.84   -9.42  CaNa2(CO3)2:5H2O
   Glaserite        -6.87    -10.67   -3.80  NaK3(SO4)2
   Glauberite       -2.03     -7.38   -5.35  Na2Ca(SO4)2
-  Goergeyite       -0.53    -29.90  -29.37  K2Ca5(SO4)6H2O
+  Goergeyite       -0.52    -29.89  -29.37  K2Ca5(SO4)6H2O
   Gypsum           -0.17     -4.77   -4.60  CaSO4:2H2O
   H2O(g)           -1.52     -0.02    1.50  H2O
   Halite           -1.71     -0.13    1.58  NaCl
   Hexahydrite      -2.51     -4.08   -1.57  MgSO4:6H2O
-  Huntite          -0.55      9.69   10.24  CaMg3(CO3)4
+  Huntite          -0.17     10.07   10.24  CaMg3(CO3)4
   Kainite          -5.74     -5.93   -0.19  KMgClSO4:3H2O
-  Kalicinite       -5.90    -15.84   -9.94  KHCO3
+  Kalicinite       -5.85    -15.79   -9.94  KHCO3
   Kieserite        -3.70     -3.97   -0.27  MgSO4:H2O
   Labile_S         -4.40    -10.07   -5.67  Na4Ca(SO4)3:2H2O
   Leonhardite      -3.15     -4.04   -0.89  MgSO4:4H2O
-  Leonite          -6.28    -10.26   -3.98  K2Mg(SO4)2:4H2O
-  Magnesite         0.11     -7.72   -7.83  MgCO3
+  Leonite          -6.29    -10.26   -3.98  K2Mg(SO4)2:4H2O
+  Magnesite         0.21     -7.63   -7.83  MgCO3
   MgCl2_2H2O      -16.15     -1.60   14.56  MgCl2:2H2O
   MgCl2_4H2O       -8.62     -1.64    6.98  MgCl2:4H2O
   Mirabilite       -1.63     -2.87   -1.24  Na2SO4:10H2O
-  Misenite        -67.80    -78.61  -10.81  K8H6(SO4)7
-  Nahcolite        -3.30    -14.05  -10.74  NaHCO3
-  Natron           -5.81     -6.64   -0.82  Na2CO3:10H2O
-  Nesquehonite     -2.62     -7.79   -5.17  MgCO3:3H2O
+  Misenite        -68.09    -78.90  -10.81  K8H6(SO4)7
+  Nahcolite        -3.26    -14.00  -10.74  NaHCO3
+  Natron           -5.72     -6.54   -0.82  Na2CO3:10H2O
+  Nesquehonite     -2.52     -7.69   -5.17  MgCO3:3H2O
   Pentahydrite     -2.77     -4.06   -1.28  MgSO4:5H2O
-  Pirssonite       -5.73    -14.97   -9.23  Na2Ca(CO3)2:2H2O
-  Polyhalite       -5.94    -19.68  -13.74  K2MgCa2(SO4)4:2H2O
-  Portlandite      -9.67    -14.86   -5.19  Ca(OH)2
+  Pirssonite       -5.54    -14.78   -9.23  Na2Ca(CO3)2:2H2O
+  Polyhalite       -5.93    -19.68  -13.74  K2MgCa2(SO4)4:2H2O
+  Portlandite      -9.58    -14.77   -5.19  Ca(OH)2
   Schoenite        -5.98    -10.31   -4.33  K2Mg(SO4)2:6H2O
   Sylvite          -2.82     -1.92    0.90  KCl
   Syngenite        -4.55    -10.98   -6.43  K2Ca(SO4)2:H2O
   Thenardite       -2.35     -2.65   -0.30  Na2SO4
-  Trona            -9.13    -20.51  -11.38  Na3H(CO3)2:2H2O
+  Trona            -8.99    -20.37  -11.38  Na3H(CO3)2:2H2O
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -858,12 +863,12 @@ Phase               SI  log IAP  log K(T, P)   Initial       Final       Delta
 
 Anhydrite        -0.28    -4.53     -4.25    0.000e+00           0   0.000e+00
 Bischofite       -5.64    -1.05      4.59    0.000e+00           0   0.000e+00
-CO2(g)           -3.50    -4.97     -1.47    1.000e+01   1.000e+01   2.132e-05
-Calcite           0.00    -8.50     -8.50    3.262e-04   3.484e-04   2.220e-05
+CO2(g)           -3.50    -4.97     -1.47    1.000e+01   1.000e+01   2.369e-05
+Calcite           0.00    -8.41     -8.41    3.191e-04   3.441e-04   2.495e-05
 Carnallite       -7.02    -2.60      4.42    0.000e+00           0   0.000e+00
 Epsomite         -2.04    -3.89     -1.85    0.000e+00           0   0.000e+00
 Glauberite       -1.42    -6.77     -5.35    0.000e+00           0   0.000e+00
-Gypsum            0.00    -4.60     -4.60    0.000e+00   8.380e-04   8.380e-04
+Gypsum            0.00    -4.60     -4.60    0.000e+00   8.414e-04   8.414e-04
 Halite           -1.30     0.28      1.58    0.000e+00           0   0.000e+00
 Hexahydrite      -2.29    -3.85     -1.57    0.000e+00           0   0.000e+00
 Kieserite        -3.41    -3.68     -0.27    0.000e+00           0   0.000e+00
@@ -874,8 +879,8 @@ Polyhalite       -4.92   -18.67    -13.74    0.000e+00           0   0.000e+00
 	Elements           Molality       Moles
 
 	Br                3.255e-03   4.401e-04
-	C                 4.341e-04   5.869e-05
-	Ca                3.443e-02   4.655e-03
+	C                 4.882e-04   6.601e-05
+	Ca                3.443e-02   4.656e-03
 	Cl                2.167e+00   2.930e-01
 	K                 3.668e-02   4.960e-03
 	Mg                2.076e-01   2.807e-02
@@ -884,76 +889,77 @@ Polyhalite       -4.92   -18.67    -13.74    0.000e+00           0   0.000e+00
 
 ----------------------------Description of solution----------------------------
 
-                                       pH  =   7.547      Charge balance
+                                       pH  =   7.595      Charge balance
                                        pe  =   4.000      Adjusted to redox equilibrium
-      Specific Conductance (�S/cm,  25�C)  = 146607
-                          Density (g/cm�)  =   1.09019
-                               Volume (L)  =   0.14120
+      Specific Conductance (µS/cm,  25°C)  = 147344
+                          Density (g/cm³)  =   1.09024
+                               Volume (L)  =   0.14119
+                        Viscosity (mPa s)  =   1.18521
                         Activity of water  =   0.923
                  Ionic strength (mol/kgw)  =   2.742e+00
                        Mass of water (kg)  =   1.352e-01
-                 Total alkalinity (eq/kg)  =   4.684e-04
-                       Total CO2 (mol/kg)  =   4.341e-04
-                         Temperature (�C)  =  25.00
+                 Total alkalinity (eq/kg)  =   5.320e-04
+                       Total CO2 (mol/kg)  =   4.882e-04
+                         Temperature (°C)  =  25.00
                   Electrical balance (eq)  =   2.359e-03
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.36
-                               Iterations  =  11
+                               Iterations  =  12
                          Gamma iterations  =   4
                       Osmotic coefficient  =   1.00553
                          Density of water  =   0.99704
-                                  Total H  = 1.500978e+01
-                                  Total O  = 7.562772e+00
+                                  Total H  = 1.500977e+01
+                                  Total O  = 7.562770e+00
 
 ----------------------------Distribution of species----------------------------
 
                                                     MacInnes  MacInnes
                                 MacInnes       Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm�/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
-   OH-             9.606e-07   3.290e-07    -6.017    -6.483    -0.465      0.41
-   H+              1.960e-08   2.839e-08    -7.708    -7.547     0.161      0.00
+   OH-             1.072e-06   3.672e-07    -5.970    -6.435    -0.465      0.41
+   H+              1.756e-08   2.543e-08    -7.756    -7.595     0.161      0.00
    H2O             5.551e+01   9.228e-01     1.744    -0.035     0.000     18.07
 Br            3.255e-03
    Br-             3.255e-03   2.105e-03    -2.487    -2.677    -0.189     25.81
-C(4)          4.341e-04
-   HCO3-           3.915e-04   1.593e-04    -3.407    -3.798    -0.390     30.81
-   MgCO3           2.054e-05   2.054e-05    -4.687    -4.687     0.000    -17.09
-   CO3-2           1.483e-05   2.570e-07    -4.829    -6.590    -1.761      3.92
+C(4)          4.882e-04
+   HCO3-           4.370e-04   1.778e-04    -3.360    -3.750    -0.390     29.65
+   MgCO3           2.558e-05   2.558e-05    -4.592    -4.592     0.000    -17.09
+   CO3-2           1.848e-05   3.201e-07    -4.733    -6.495    -1.761      3.92
    CO2             7.188e-06   1.076e-05    -5.143    -4.968     0.175     34.43
 Ca            3.443e-02
-   Ca+2            3.443e-02   1.226e-02    -1.463    -1.911    -0.448    -15.60
+   Ca+2            3.443e-02   1.227e-02    -1.463    -1.911    -0.448    -15.60
 Cl            2.167e+00
    Cl-             2.167e+00   1.234e+00     0.336     0.091    -0.245     19.49
 K             3.668e-02
    K+              3.668e-02   2.314e-02    -1.436    -1.636    -0.200     10.68
 Mg            2.076e-01
    Mg+2            2.076e-01   9.429e-02    -0.683    -1.026    -0.343    -19.25
-   MgCO3           2.054e-05   2.054e-05    -4.687    -4.687     0.000    -17.09
-   MgOH+           5.220e-06   4.758e-06    -5.282    -5.323    -0.040     (0)  
+   MgCO3           2.558e-05   2.558e-05    -4.592    -4.592     0.000    -17.09
+   MgOH+           5.826e-06   5.310e-06    -5.235    -5.275    -0.040     (0)  
 Na            1.881e+00
    Na+             1.881e+00   1.553e+00     0.274     0.191    -0.083      0.40
 S(6)          1.067e-01
-   SO4-2           1.067e-01   2.403e-03    -0.972    -2.619    -1.648     22.47
-   HSO4-           1.199e-08   6.498e-09    -7.921    -8.187    -0.266     41.57
+   SO4-2           1.067e-01   2.402e-03    -0.972    -2.619    -1.648     22.05
+   HSO4-           1.074e-08   5.820e-09    -7.969    -8.235    -0.266     41.57
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
   Anhydrite        -0.28     -4.53   -4.25  CaSO4
-  Aragonite        -0.28     -8.50   -8.22  CaCO3
+  Aragonite        -0.19     -8.41   -8.22  CaCO3
   Arcanite         -4.01     -5.89   -1.88  K2SO4
-  Artinite         -3.04     16.62   19.66  Mg2CO3(OH)2:3H2O
+  Artinite         -2.85     16.81   19.66  Mg2CO3(OH)2:3H2O
   Bischofite       -5.64     -1.05    4.59  MgCl2:6H2O
   Bloedite         -3.67     -6.02   -2.35  Na2Mg(SO4)2:4H2O
-  Brucite          -3.11    -13.99  -10.88  Mg(OH)2
-  Burkeite         -9.91    -10.68   -0.77  Na6CO3(SO4)2
-  Calcite           0.00     -8.50   -8.50  CaCO3
+  Brucite          -3.02    -13.90  -10.88  Mg(OH)2
+  Burkeite         -9.81    -10.59   -0.77  Na6CO3(SO4)2
+  Calcite           0.00     -8.41   -8.41  CaCO3
   Carnallite       -7.02     -2.60    4.42  KMgCl3:6H2O
   CO2(g)           -3.50     -4.97   -1.47  CO2	 Pressure   0.0 atm, phi 1.000
-  Dolomite          0.97    -16.12  -17.08  CaMg(CO3)2
+  Dolomite          1.16    -15.93  -17.09  CaMg(CO3)2
   Epsomite         -2.04     -3.89   -1.85  MgSO4:7H2O
-  Gaylussite       -5.46    -14.88   -9.42  CaNa2(CO3)2:5H2O
+  Gaylussite       -5.27    -14.69   -9.42  CaNa2(CO3)2:5H2O
   Glaserite        -6.15     -9.95   -3.80  NaK3(SO4)2
   Glauberite       -1.42     -6.77   -5.35  Na2Ca(SO4)2
   Goergeyite        0.79    -28.58  -29.37  K2Ca5(SO4)6H2O
@@ -961,30 +967,30 @@ S(6)          1.067e-01
   H2O(g)           -1.54     -0.03    1.50  H2O
   Halite           -1.30      0.28    1.58  NaCl
   Hexahydrite      -2.29     -3.85   -1.57  MgSO4:6H2O
-  Huntite          -0.23     10.01   10.24  CaMg3(CO3)4
+  Huntite           0.15     10.39   10.24  CaMg3(CO3)4
   Kainite          -5.10     -5.29   -0.19  KMgClSO4:3H2O
-  Kalicinite       -5.83    -15.77   -9.94  KHCO3
+  Kalicinite       -5.78    -15.72   -9.94  KHCO3
   Kieserite        -3.41     -3.68   -0.27  MgSO4:H2O
   Labile_S         -3.40     -9.07   -5.67  Na4Ca(SO4)3:2H2O
   Leonhardite      -2.90     -3.78   -0.89  MgSO4:4H2O
   Leonite          -5.70     -9.68   -3.98  K2Mg(SO4)2:4H2O
-  Magnesite         0.22     -7.62   -7.83  MgCO3
+  Magnesite         0.31     -7.52   -7.83  MgCO3
   MgCl2_2H2O      -15.47     -0.91   14.56  MgCl2:2H2O
   MgCl2_4H2O       -7.96     -0.98    6.98  MgCl2:4H2O
   Mirabilite       -1.35     -2.59   -1.24  Na2SO4:10H2O
-  Misenite        -65.90    -76.70  -10.81  K8H6(SO4)7
-  Nahcolite        -3.20    -13.95  -10.74  NaHCO3
-  Natron           -5.73     -6.56   -0.82  Na2CO3:10H2O
-  Nesquehonite     -2.55     -7.72   -5.17  MgCO3:3H2O
+  Misenite        -66.18    -76.99  -10.81  K8H6(SO4)7
+  Nahcolite        -3.16    -13.90  -10.74  NaHCO3
+  Natron           -5.64     -6.46   -0.82  Na2CO3:10H2O
+  Nesquehonite     -2.46     -7.62   -5.17  MgCO3:3H2O
   Pentahydrite     -2.53     -3.82   -1.28  MgSO4:5H2O
-  Pirssonite       -5.54    -14.78   -9.23  Na2Ca(CO3)2:2H2O
+  Pirssonite       -5.35    -14.59   -9.23  Na2Ca(CO3)2:2H2O
   Polyhalite       -4.92    -18.67  -13.74  K2MgCa2(SO4)4:2H2O
-  Portlandite      -9.69    -14.88   -5.19  Ca(OH)2
-  Schoenite        -5.42     -9.74   -4.33  K2Mg(SO4)2:6H2O
+  Portlandite      -9.59    -14.78   -5.19  Ca(OH)2
+  Schoenite        -5.42     -9.75   -4.33  K2Mg(SO4)2:6H2O
   Sylvite          -2.45     -1.54    0.90  KCl
   Syngenite        -4.03    -10.46   -6.43  K2Ca(SO4)2:H2O
   Thenardite       -1.94     -2.24   -0.30  Na2SO4
-  Trona            -8.84    -20.22  -11.38  Na3H(CO3)2:2H2O
+  Trona            -8.70    -20.08  -11.38  Na3H(CO3)2:2H2O
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -1016,12 +1022,12 @@ Phase               SI  log IAP  log K(T, P)   Initial       Final       Delta
 
 Anhydrite        -0.27    -4.52     -4.25    0.000e+00           0   0.000e+00
 Bischofite       -5.41    -0.82      4.59    0.000e+00           0   0.000e+00
-CO2(g)           -3.50    -4.97     -1.47    1.000e+01   1.000e+01   3.819e-06
-Calcite           0.00    -8.50     -8.50    3.484e-04   3.518e-04   3.409e-06
+CO2(g)           -3.50    -4.97     -1.47    1.000e+01   1.000e+01   4.242e-06
+Calcite           0.00    -8.41     -8.41    3.441e-04   3.479e-04   3.788e-06
 Carnallite       -6.65    -2.23      4.42    0.000e+00           0   0.000e+00
 Epsomite         -1.97    -3.82     -1.85    0.000e+00           0   0.000e+00
 Glauberite       -1.27    -6.62     -5.35    0.000e+00           0   0.000e+00
-Gypsum            0.00    -4.60     -4.60    8.380e-04   1.653e-03   8.149e-04
+Gypsum            0.00    -4.60     -4.60    8.414e-04   1.656e-03   8.147e-04
 Halite           -1.15     0.43      1.58    0.000e+00           0   0.000e+00
 Hexahydrite      -2.21    -3.78     -1.57    0.000e+00           0   0.000e+00
 Kieserite        -3.31    -3.58     -0.27    0.000e+00           0   0.000e+00
@@ -1032,86 +1038,87 @@ Polyhalite       -4.70   -18.44    -13.74    0.000e+00           0   0.000e+00
 	Elements           Molality       Moles
 
 	Br                3.757e-03   4.401e-04
-	C                 4.392e-04   5.146e-05
-	Ca                3.275e-02   3.836e-03
+	C                 4.949e-04   5.798e-05
+	Ca                3.275e-02   3.837e-03
 	Cl                2.501e+00   2.930e-01
 	K                 4.233e-02   4.960e-03
 	Mg                2.396e-01   2.807e-02
 	Na                2.171e+00   2.544e-01
-	S                 1.162e-01   1.362e-02
+	S                 1.162e-01   1.361e-02
 
 ----------------------------Description of solution----------------------------
 
-                                       pH  =   7.526      Charge balance
+                                       pH  =   7.573      Charge balance
                                        pe  =   4.000      Adjusted to redox equilibrium
-      Specific Conductance (�S/cm,  25�C)  = 160317
-                          Density (g/cm�)  =   1.10238
-                               Volume (L)  =   0.12317
+      Specific Conductance (µS/cm,  25°C)  = 161102
+                          Density (g/cm³)  =   1.10245
+                               Volume (L)  =   0.12316
+                        Viscosity (mPa s)  =   1.23782
                         Activity of water  =   0.909
                  Ionic strength (mol/kgw)  =   3.136e+00
                        Mass of water (kg)  =   1.172e-01
-                 Total alkalinity (eq/kg)  =   4.824e-04
-                       Total CO2 (mol/kg)  =   4.392e-04
-                         Temperature (�C)  =  25.00
+                 Total alkalinity (eq/kg)  =   5.492e-04
+                       Total CO2 (mol/kg)  =   4.949e-04
+                         Temperature (°C)  =  25.00
                   Electrical balance (eq)  =   2.359e-03
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.37
                                Iterations  =   8
                          Gamma iterations  =   3
                       Osmotic coefficient  =   1.03331
                          Density of water  =   0.99704
-                                  Total H  = 1.300652e+01
-                                  Total O  = 6.557864e+00
+                                  Total H  = 1.300651e+01
+                                  Total O  = 6.557862e+00
 
 ----------------------------Distribution of species----------------------------
 
                                                     MacInnes  MacInnes
                                 MacInnes       Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm�/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
-   OH-             9.486e-07   3.087e-07    -6.023    -6.510    -0.488      0.95
-   H+              1.785e-08   2.982e-08    -7.748    -7.526     0.223      0.00
+   OH-             1.059e-06   3.445e-07    -5.975    -6.463    -0.488      0.95
+   H+              1.599e-08   2.671e-08    -7.796    -7.573     0.223      0.00
    H2O             5.551e+01   9.093e-01     1.744    -0.041     0.000     18.07
 Br            3.757e-03
    Br-             3.757e-03   2.478e-03    -2.425    -2.606    -0.181     25.87
-C(4)          4.392e-04
-   HCO3-           3.905e-04   1.495e-04    -3.408    -3.825    -0.417     31.57
-   MgCO3           2.576e-05   2.576e-05    -4.589    -4.589     0.000    -17.09
-   CO3-2           1.617e-05   2.296e-07    -4.791    -6.639    -1.848      4.58
+C(4)          4.949e-04
+   HCO3-           4.359e-04   1.669e-04    -3.361    -3.778    -0.417     30.12
+   MgCO3           3.208e-05   3.208e-05    -4.494    -4.494     0.000    -17.09
+   CO3-2           2.014e-05   2.860e-07    -4.696    -6.544    -1.848      4.58
    CO2             6.781e-06   1.076e-05    -5.169    -4.968     0.201     34.43
 Ca            3.275e-02
-   Ca+2            3.275e-02   1.373e-02    -1.485    -1.862    -0.378    -15.43
+   Ca+2            3.275e-02   1.373e-02    -1.485    -1.862    -0.377    -15.43
 Cl            2.501e+00
    Cl-             2.501e+00   1.427e+00     0.398     0.154    -0.244     19.58
 K             4.233e-02
    K+              4.233e-02   2.714e-02    -1.373    -1.566    -0.193     10.86
 Mg            2.396e-01
-   Mg+2            2.396e-01   1.324e-01    -0.621    -0.878    -0.258    -19.06
-   MgCO3           2.576e-05   2.576e-05    -4.589    -4.589     0.000    -17.09
-   MgOH+           7.060e-06   6.268e-06    -5.151    -5.203    -0.052     (0)  
+   Mg+2            2.395e-01   1.324e-01    -0.621    -0.878    -0.258    -19.06
+   MgCO3           3.208e-05   3.208e-05    -4.494    -4.494     0.000    -17.09
+   MgOH+           7.879e-06   6.995e-06    -5.104    -5.155    -0.052     (0)  
 Na            2.171e+00
    Na+             2.171e+00   1.894e+00     0.337     0.277    -0.059      0.52
 S(6)          1.162e-01
-   SO4-2           1.162e-01   2.210e-03    -0.935    -2.656    -1.721     23.03
-   HSO4-           1.183e-08   6.278e-09    -7.927    -8.202    -0.275     41.65
+   SO4-2           1.162e-01   2.210e-03    -0.935    -2.656    -1.721     22.49
+   HSO4-           1.060e-08   5.624e-09    -7.975    -8.250    -0.275     41.65
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
   Anhydrite        -0.27     -4.52   -4.25  CaSO4
-  Aragonite        -0.28     -8.50   -8.22  CaCO3
+  Aragonite        -0.19     -8.41   -8.22  CaCO3
   Arcanite         -3.91     -5.79   -1.88  K2SO4
-  Artinite         -2.87     16.79   19.66  Mg2CO3(OH)2:3H2O
+  Artinite         -2.68     16.98   19.66  Mg2CO3(OH)2:3H2O
   Bischofite       -5.41     -0.82    4.59  MgCl2:6H2O
   Bloedite         -3.45     -5.80   -2.35  Na2Mg(SO4)2:4H2O
-  Brucite          -3.02    -13.90  -10.88  Mg(OH)2
-  Burkeite         -9.51    -10.29   -0.77  Na6CO3(SO4)2
-  Calcite           0.00     -8.50   -8.50  CaCO3
+  Brucite          -2.92    -13.80  -10.88  Mg(OH)2
+  Burkeite         -9.42    -10.19   -0.77  Na6CO3(SO4)2
+  Calcite           0.00     -8.41   -8.41  CaCO3
   Carnallite       -6.65     -2.23    4.42  KMgCl3:6H2O
   CO2(g)           -3.50     -4.97   -1.47  CO2	 Pressure   0.0 atm, phi 1.000
-  Dolomite          1.06    -16.02  -17.08  CaMg(CO3)2
+  Dolomite          1.26    -15.83  -17.09  CaMg(CO3)2
   Epsomite         -1.97     -3.82   -1.85  MgSO4:7H2O
-  Gaylussite       -5.37    -14.79   -9.42  CaNa2(CO3)2:5H2O
+  Gaylussite       -5.18    -14.60   -9.42  CaNa2(CO3)2:5H2O
   Glaserite        -5.93     -9.73   -3.80  NaK3(SO4)2
   Glauberite       -1.27     -6.62   -5.35  Na2Ca(SO4)2
   Goergeyite        0.95    -28.42  -29.37  K2Ca5(SO4)6H2O
@@ -1119,30 +1126,30 @@ S(6)          1.162e-01
   H2O(g)           -1.54     -0.04    1.50  H2O
   Halite           -1.15      0.43    1.58  NaCl
   Hexahydrite      -2.21     -3.78   -1.57  MgSO4:6H2O
-  Huntite           0.06     10.30   10.24  CaMg3(CO3)4
+  Huntite           0.44     10.69   10.24  CaMg3(CO3)4
   Kainite          -4.88     -5.07   -0.19  KMgClSO4:3H2O
-  Kalicinite       -5.79    -15.73   -9.94  KHCO3
+  Kalicinite       -5.74    -15.68   -9.94  KHCO3
   Kieserite        -3.31     -3.58   -0.27  MgSO4:H2O
   Labile_S         -3.13     -8.80   -5.67  Na4Ca(SO4)3:2H2O
   Leonhardite      -2.81     -3.70   -0.89  MgSO4:4H2O
   Leonite          -5.51     -9.49   -3.98  K2Mg(SO4)2:4H2O
-  Magnesite         0.32     -7.52   -7.83  MgCO3
+  Magnesite         0.41     -7.42   -7.83  MgCO3
   MgCl2_2H2O      -15.21     -0.65   14.56  MgCl2:2H2O
   MgCl2_4H2O       -7.71     -0.73    6.98  MgCl2:4H2O
   Mirabilite       -1.27     -2.51   -1.24  Na2SO4:10H2O
-  Misenite        -65.47    -76.27  -10.81  K8H6(SO4)7
-  Nahcolite        -3.15    -13.89  -10.74  NaHCO3
-  Natron           -5.67     -6.50   -0.82  Na2CO3:10H2O
-  Nesquehonite     -2.47     -7.64   -5.17  MgCO3:3H2O
+  Misenite        -65.75    -76.56  -10.81  K8H6(SO4)7
+  Nahcolite        -3.10    -13.84  -10.74  NaHCO3
+  Natron           -5.58     -6.40   -0.82  Na2CO3:10H2O
+  Nesquehonite     -2.38     -7.55   -5.17  MgCO3:3H2O
   Pentahydrite     -2.46     -3.74   -1.28  MgSO4:5H2O
-  Pirssonite       -5.43    -14.67   -9.23  Na2Ca(CO3)2:2H2O
+  Pirssonite       -5.24    -14.48   -9.23  Na2Ca(CO3)2:2H2O
   Polyhalite       -4.70    -18.44  -13.74  K2MgCa2(SO4)4:2H2O
-  Portlandite      -9.69    -14.88   -5.19  Ca(OH)2
+  Portlandite      -9.60    -14.79   -5.19  Ca(OH)2
   Schoenite        -5.24     -9.57   -4.33  K2Mg(SO4)2:6H2O
   Sylvite          -2.31     -1.41    0.90  KCl
   Syngenite        -3.92    -10.35   -6.43  K2Ca(SO4)2:H2O
   Thenardite       -1.80     -2.10   -0.30  Na2SO4
-  Trona            -8.67    -20.05  -11.38  Na3H(CO3)2:2H2O
+  Trona            -8.53    -19.91  -11.38  Na3H(CO3)2:2H2O
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -1174,12 +1181,12 @@ Phase               SI  log IAP  log K(T, P)   Initial       Final       Delta
 
 Anhydrite        -0.25    -4.50     -4.25    0.000e+00           0   0.000e+00
 Bischofite       -5.12    -0.52      4.59    0.000e+00           0   0.000e+00
-CO2(g)           -3.50    -4.97     -1.47    1.000e+01   1.000e+01   3.889e-06
-Calcite           0.00    -8.50     -8.50    3.518e-04   3.550e-04   3.195e-06
+CO2(g)           -3.50    -4.97     -1.47    1.000e+01   1.000e+01   4.321e-06
+Calcite           0.00    -8.41     -8.41    3.479e-04   3.514e-04   3.525e-06
 Carnallite       -6.20    -1.78      4.42    0.000e+00           0   0.000e+00
 Epsomite         -1.89    -3.74     -1.85    0.000e+00           0   0.000e+00
 Glauberite       -1.08    -6.43     -5.35    0.000e+00           0   0.000e+00
-Gypsum            0.00    -4.60     -4.60    1.653e-03   2.515e-03   8.620e-04
+Gypsum            0.00    -4.60     -4.60    1.656e-03   2.518e-03   8.618e-04
 Halite           -0.97     0.62      1.58    0.000e+00           0   0.000e+00
 Hexahydrite      -2.12    -3.69     -1.57    0.000e+00           0   0.000e+00
 Kieserite        -3.17    -3.43     -0.27    0.000e+00           0   0.000e+00
@@ -1189,52 +1196,53 @@ Polyhalite       -4.40   -18.15    -13.74    0.000e+00           0   0.000e+00
 
 	Elements           Molality       Moles
 
-	Br                4.440e-03   4.401e-04
-	C                 4.478e-04   4.438e-05
-	Ca                2.998e-02   2.971e-03
+	Br                4.441e-03   4.401e-04
+	C                 5.058e-04   5.014e-05
+	Ca                2.998e-02   2.972e-03
 	Cl                2.957e+00   2.930e-01
 	K                 5.004e-02   4.960e-03
 	Mg                2.832e-01   2.807e-02
 	Na                2.566e+00   2.544e-01
-	S                 1.287e-01   1.276e-02
+	S                 1.287e-01   1.275e-02
 
 ----------------------------Description of solution----------------------------
 
-                                       pH  =   7.498      Charge balance
+                                       pH  =   7.546      Charge balance
                                        pe  =   4.000      Adjusted to redox equilibrium
-      Specific Conductance (�S/cm,  25�C)  = 177034
-                          Density (g/cm�)  =   1.11851
-                               Volume (L)  =   0.10515
+      Specific Conductance (µS/cm,  25°C)  = 177871
+                          Density (g/cm³)  =   1.11861
+                               Volume (L)  =   0.10514
+                        Viscosity (mPa s)  =   1.31475
                         Activity of water  =   0.890
                  Ionic strength (mol/kgw)  =   3.673e+00
                        Mass of water (kg)  =   9.912e-02
-                 Total alkalinity (eq/kg)  =   5.057e-04
-                       Total CO2 (mol/kg)  =   4.478e-04
-                         Temperature (�C)  =  25.00
+                 Total alkalinity (eq/kg)  =   5.781e-04
+                       Total CO2 (mol/kg)  =   5.058e-04
+                         Temperature (°C)  =  25.00
                   Electrical balance (eq)  =   2.359e-03
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.37
                                Iterations  =   8
                          Gamma iterations  =   3
                       Osmotic coefficient  =   1.07288
                          Density of water  =   0.99704
-                                  Total H  = 1.100307e+01
-                                  Total O  = 5.552675e+00
+                                  Total H  = 1.100306e+01
+                                  Total O  = 5.552672e+00
 
 ----------------------------Distribution of species----------------------------
 
                                                     MacInnes  MacInnes
                                 MacInnes       Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm�/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
-   OH-             9.297e-07   2.836e-07    -6.032    -6.547    -0.516      1.67
-   H+              1.558e-08   3.177e-08    -7.808    -7.498     0.310      0.00
+   OH-             1.038e-06   3.165e-07    -5.984    -6.500    -0.516      1.67
+   H+              1.396e-08   2.847e-08    -7.855    -7.546     0.310      0.00
    H2O             5.551e+01   8.902e-01     1.744    -0.051     0.000     18.07
-Br            4.440e-03
-   Br-             4.440e-03   3.024e-03    -2.353    -2.519    -0.167     25.96
-C(4)          4.478e-04
-   HCO3-           3.888e-04   1.373e-04    -3.410    -3.862    -0.452     32.59
-   MgCO3           3.493e-05   3.493e-05    -4.457    -4.457     0.000    -17.09
-   CO3-2           1.781e-05   1.979e-07    -4.749    -6.704    -1.954      5.43
+Br            4.441e-03
+   Br-             4.441e-03   3.024e-03    -2.353    -2.519    -0.167     25.96
+C(4)          5.058e-04
+   HCO3-           4.339e-04   1.533e-04    -3.363    -3.815    -0.452     30.72
+   MgCO3           4.351e-05   4.351e-05    -4.361    -4.361     0.000    -17.09
+   CO3-2           2.218e-05   2.465e-07    -4.654    -6.608    -1.954      5.41
    CO2             6.266e-06   1.076e-05    -5.203    -4.968     0.235     34.43
 Ca            2.998e-02
    Ca+2            2.998e-02   1.593e-02    -1.523    -1.798    -0.275    -15.20
@@ -1244,32 +1252,32 @@ K             5.004e-02
    K+              5.004e-02   3.298e-02    -1.301    -1.482    -0.181     11.10
 Mg            2.832e-01
    Mg+2            2.832e-01   2.083e-01    -0.548    -0.681    -0.133    -18.81
-   MgCO3           3.493e-05   3.493e-05    -4.457    -4.457     0.000    -17.09
-   MgOH+           1.061e-05   9.058e-06    -4.974    -5.043    -0.069     (0)  
+   MgCO3           4.351e-05   4.351e-05    -4.361    -4.361     0.000    -17.09
+   MgOH+           1.184e-05   1.011e-05    -4.927    -4.995    -0.069     (0)  
 Na            2.566e+00
    Na+             2.566e+00   2.428e+00     0.409     0.385    -0.024      0.68
 S(6)          1.287e-01
-   SO4-2           1.287e-01   1.988e-03    -0.890    -2.702    -1.811     23.74
-   HSO4-           1.165e-08   6.018e-09    -7.934    -8.221    -0.287     41.74
+   SO4-2           1.287e-01   1.987e-03    -0.891    -2.702    -1.811     23.04
+   HSO4-           1.044e-08   5.390e-09    -7.981    -8.268    -0.287     41.74
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
   Anhydrite        -0.25     -4.50   -4.25  CaSO4
-  Aragonite        -0.28     -8.50   -8.22  CaCO3
+  Aragonite        -0.19     -8.41   -8.22  CaCO3
   Arcanite         -3.79     -5.67   -1.88  K2SO4
-  Artinite         -2.64     17.02   19.66  Mg2CO3(OH)2:3H2O
+  Artinite         -2.45     17.21   19.66  Mg2CO3(OH)2:3H2O
   Bischofite       -5.12     -0.52    4.59  MgCl2:6H2O
   Bloedite         -3.17     -5.52   -2.35  Na2Mg(SO4)2:4H2O
-  Brucite          -2.90    -13.78  -10.88  Mg(OH)2
-  Burkeite         -9.02     -9.80   -0.77  Na6CO3(SO4)2
-  Calcite           0.00     -8.50   -8.50  CaCO3
+  Brucite          -2.80    -13.68  -10.88  Mg(OH)2
+  Burkeite         -8.93     -9.70   -0.77  Na6CO3(SO4)2
+  Calcite           0.00     -8.41   -8.41  CaCO3
   Carnallite       -6.20     -1.78    4.42  KMgCl3:6H2O
   CO2(g)           -3.50     -4.97   -1.47  CO2	 Pressure   0.0 atm, phi 1.000
-  Dolomite          1.20    -15.89  -17.08  CaMg(CO3)2
+  Dolomite          1.39    -15.70  -17.09  CaMg(CO3)2
   Epsomite         -1.89     -3.74   -1.85  MgSO4:7H2O
-  Gaylussite       -5.27    -14.69   -9.42  CaNa2(CO3)2:5H2O
+  Gaylussite       -5.08    -14.50   -9.42  CaNa2(CO3)2:5H2O
   Glaserite        -5.66     -9.46   -3.80  NaK3(SO4)2
   Glauberite       -1.08     -6.43   -5.35  Na2Ca(SO4)2
   Goergeyite        1.16    -28.21  -29.37  K2Ca5(SO4)6H2O
@@ -1277,30 +1285,30 @@ S(6)          1.287e-01
   H2O(g)           -1.55     -0.05    1.50  H2O
   Halite           -0.97      0.62    1.58  NaCl
   Hexahydrite      -2.12     -3.69   -1.57  MgSO4:6H2O
-  Huntite           0.46     10.70   10.24  CaMg3(CO3)4
+  Huntite           0.84     11.08   10.24  CaMg3(CO3)4
   Kainite          -4.59     -4.79   -0.19  KMgClSO4:3H2O
-  Kalicinite       -5.74    -15.68   -9.94  KHCO3
+  Kalicinite       -5.70    -15.64   -9.94  KHCO3
   Kieserite        -3.17     -3.43   -0.27  MgSO4:H2O
   Labile_S         -2.79     -8.46   -5.67  Na4Ca(SO4)3:2H2O
   Leonhardite      -2.70     -3.59   -0.89  MgSO4:4H2O
   Leonite          -5.27     -9.25   -3.98  K2Mg(SO4)2:4H2O
-  Magnesite         0.45     -7.38   -7.83  MgCO3
+  Magnesite         0.54     -7.29   -7.83  MgCO3
   MgCl2_2H2O      -14.88     -0.32   14.56  MgCl2:2H2O
   MgCl2_4H2O       -7.40     -0.42    6.98  MgCl2:4H2O
   Mirabilite       -1.20     -2.44   -1.24  Na2SO4:10H2O
-  Misenite        -64.95    -75.75  -10.81  K8H6(SO4)7
-  Nahcolite        -3.07    -13.82  -10.74  NaHCO3
-  Natron           -5.61     -6.44   -0.82  Na2CO3:10H2O
-  Nesquehonite     -2.37     -7.54   -5.17  MgCO3:3H2O
+  Misenite        -65.23    -76.04  -10.81  K8H6(SO4)7
+  Nahcolite        -3.03    -13.77  -10.74  NaHCO3
+  Natron           -5.52     -6.34   -0.82  Na2CO3:10H2O
+  Nesquehonite     -2.27     -7.44   -5.17  MgCO3:3H2O
   Pentahydrite     -2.35     -3.64   -1.28  MgSO4:5H2O
-  Pirssonite       -5.30    -14.54   -9.23  Na2Ca(CO3)2:2H2O
+  Pirssonite       -5.11    -14.34   -9.23  Na2Ca(CO3)2:2H2O
   Polyhalite       -4.40    -18.15  -13.74  K2MgCa2(SO4)4:2H2O
-  Portlandite      -9.70    -14.89   -5.19  Ca(OH)2
+  Portlandite      -9.61    -14.80   -5.19  Ca(OH)2
   Schoenite        -5.02     -9.35   -4.33  K2Mg(SO4)2:6H2O
   Sylvite          -2.15     -1.25    0.90  KCl
   Syngenite        -3.79    -10.22   -6.43  K2Ca(SO4)2:H2O
   Thenardite       -1.63     -1.93   -0.30  Na2SO4
-  Trona            -8.47    -19.85  -11.38  Na3H(CO3)2:2H2O
+  Trona            -8.32    -19.71  -11.38  Na3H(CO3)2:2H2O
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -1332,12 +1340,12 @@ Phase               SI  log IAP  log K(T, P)   Initial       Final       Delta
 
 Anhydrite        -0.22    -4.47     -4.25    0.000e+00           0   0.000e+00
 Bischofite       -4.74    -0.14      4.59    0.000e+00           0   0.000e+00
-CO2(g)           -3.50    -4.97     -1.47    1.000e+01   1.000e+01   4.009e-06
-Calcite           0.00    -8.50     -8.50    3.550e-04   3.576e-04   2.597e-06
+CO2(g)           -3.50    -4.97     -1.47    1.000e+01   1.000e+01   4.454e-06
+Calcite           0.00    -8.41     -8.41    3.514e-04   3.542e-04   2.799e-06
 Carnallite       -5.62    -1.19      4.42    0.000e+00           0   0.000e+00
 Epsomite         -1.77    -3.62     -1.85    0.000e+00           0   0.000e+00
 Glauberite       -0.83    -6.18     -5.35    0.000e+00           0   0.000e+00
-Gypsum            0.00    -4.60     -4.60    2.515e-03   3.410e-03   8.953e-04
+Gypsum            0.00    -4.60     -4.60    2.518e-03   3.413e-03   8.953e-04
 Halite           -0.73     0.85      1.58    0.000e+00           0   0.000e+00
 Hexahydrite      -1.99    -3.55     -1.57    0.000e+00           0   0.000e+00
 Kieserite        -2.96    -3.23     -0.27    0.000e+00           0   0.000e+00
@@ -1348,8 +1356,8 @@ Polyhalite       -4.00   -17.74    -13.74    0.000e+00           0   0.000e+00
 	Elements           Molality       Moles
 
 	Br                5.429e-03   4.401e-04
-	C                 4.660e-04   3.777e-05
-	Ca                2.558e-02   2.073e-03
+	C                 5.290e-04   4.288e-05
+	Ca                2.558e-02   2.074e-03
 	Cl                3.615e+00   2.930e-01
 	K                 6.118e-02   4.960e-03
 	Mg                3.463e-01   2.807e-02
@@ -1358,41 +1366,42 @@ Polyhalite       -4.00   -17.74    -13.74    0.000e+00           0   0.000e+00
 
 ----------------------------Description of solution----------------------------
 
-                                       pH  =   7.460      Charge balance
+                                       pH  =   7.508      Charge balance
                                        pe  =   4.000      Adjusted to redox equilibrium
-      Specific Conductance (�S/cm,  25�C)  = 197772
-                          Density (g/cm�)  =   1.14090
-                               Volume (L)  =   0.08716
+      Specific Conductance (µS/cm,  25°C)  = 198669
+                          Density (g/cm³)  =   1.14104
+                               Volume (L)  =   0.08715
+                        Viscosity (mPa s)  =   1.43745
                         Activity of water  =   0.861
                  Ionic strength (mol/kgw)  =   4.446e+00
                        Mass of water (kg)  =   8.107e-02
-                 Total alkalinity (eq/kg)  =   5.543e-04
-                       Total CO2 (mol/kg)  =   4.660e-04
-                         Temperature (�C)  =  25.00
+                 Total alkalinity (eq/kg)  =   6.378e-04
+                       Total CO2 (mol/kg)  =   5.290e-04
+                         Temperature (°C)  =  25.00
                   Electrical balance (eq)  =   2.359e-03
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.37
                                Iterations  =   9
                          Gamma iterations  =   4
                       Osmotic coefficient  =   1.13296
                          Density of water  =   0.99704
-                                  Total H  = 8.999493e+00
-                                  Total O  = 4.547287e+00
+                                  Total H  = 8.999481e+00
+                                  Total O  = 4.547283e+00
 
 ----------------------------Distribution of species----------------------------
 
                                                     MacInnes  MacInnes
                                 MacInnes       Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm�/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
-   OH-             9.003e-07   2.516e-07    -6.046    -6.599    -0.554      2.70
-   H+              1.261e-08   3.463e-08    -7.899    -7.460     0.439      0.00
+   OH-             1.005e-06   2.808e-07    -5.998    -6.552    -0.554      2.70
+   H+              1.130e-08   3.103e-08    -7.947    -7.508     0.439      0.00
    H2O             5.551e+01   8.609e-01     1.744    -0.065     0.000     18.07
 Br            5.429e-03
    Br-             5.429e-03   3.898e-03    -2.265    -2.409    -0.144     26.06
-C(4)          4.660e-04
-   HCO3-           3.864e-04   1.218e-04    -3.413    -3.914    -0.501     34.06
-   MgCO3           5.416e-05   5.416e-05    -4.266    -4.266     0.000    -17.09
-   CO3-2           1.983e-05   1.611e-07    -4.703    -6.793    -2.090      6.59
+C(4)          5.290e-04
+   HCO3-           4.312e-04   1.360e-04    -3.365    -3.866    -0.501     31.55
+   MgCO3           6.746e-05   6.746e-05    -4.171    -4.171     0.000    -17.09
+   CO3-2           2.470e-05   2.007e-07    -4.607    -6.698    -2.090      6.55
    CO2             5.592e-06   1.076e-05    -5.252    -4.968     0.284     34.43
 Ca            2.558e-02
    Ca+2            2.558e-02   1.957e-02    -1.592    -1.708    -0.116    -14.89
@@ -1402,32 +1411,32 @@ K             6.118e-02
    K+              6.118e-02   4.233e-02    -1.213    -1.373    -0.160     11.44
 Mg            3.463e-01
    Mg+2            3.462e-01   3.968e-01    -0.461    -0.401     0.059    -18.46
-   MgCO3           5.416e-05   5.416e-05    -4.266    -4.266     0.000    -17.09
-   MgOH+           1.903e-05   1.531e-05    -4.721    -4.815    -0.094     (0)  
+   MgCO3           6.746e-05   6.746e-05    -4.171    -4.171     0.000    -17.09
+   MgOH+           2.123e-05   1.709e-05    -4.673    -4.767    -0.094     (0)  
 Na            3.138e+00
    Na+             3.138e+00   3.377e+00     0.497     0.529     0.032      0.88
 S(6)          1.463e-01
-   SO4-2           1.463e-01   1.730e-03    -0.835    -2.762    -1.927     24.68
-   HSO4-           1.148e-08   5.708e-09    -7.940    -8.243    -0.303     41.85
+   SO4-2           1.463e-01   1.730e-03    -0.835    -2.762    -1.927     23.76
+   HSO4-           1.028e-08   5.113e-09    -7.988    -8.291    -0.303     41.85
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
   Anhydrite        -0.22     -4.47   -4.25  CaSO4
-  Aragonite        -0.28     -8.50   -8.22  CaCO3
+  Aragonite        -0.19     -8.41   -8.22  CaCO3
   Arcanite         -3.63     -5.51   -1.88  K2SO4
-  Artinite         -2.32     17.34   19.66  Mg2CO3(OH)2:3H2O
+  Artinite         -2.13     17.53   19.66  Mg2CO3(OH)2:3H2O
   Bischofite       -4.74     -0.14    4.59  MgCl2:6H2O
   Bloedite         -2.78     -5.13   -2.35  Na2Mg(SO4)2:4H2O
-  Brucite          -2.72    -13.60  -10.88  Mg(OH)2
-  Burkeite         -8.37     -9.15   -0.77  Na6CO3(SO4)2
-  Calcite           0.00     -8.50   -8.50  CaCO3
+  Brucite          -2.62    -13.50  -10.88  Mg(OH)2
+  Burkeite         -8.28     -9.05   -0.77  Na6CO3(SO4)2
+  Calcite           0.00     -8.41   -8.41  CaCO3
   Carnallite       -5.62     -1.19    4.42  KMgCl3:6H2O
   CO2(g)           -3.50     -4.97   -1.47  CO2	 Pressure   0.0 atm, phi 1.000
-  Dolomite          1.39    -15.70  -17.08  CaMg(CO3)2
+  Dolomite          1.58    -15.50  -17.09  CaMg(CO3)2
   Epsomite         -1.77     -3.62   -1.85  MgSO4:7H2O
-  Gaylussite       -5.14    -14.56   -9.42  CaNa2(CO3)2:5H2O
+  Gaylussite       -4.95    -14.37   -9.42  CaNa2(CO3)2:5H2O
   Glaserite        -5.31     -9.12   -3.80  NaK3(SO4)2
   Glauberite       -0.83     -6.18   -5.35  Na2Ca(SO4)2
   Goergeyite        1.44    -27.93  -29.37  K2Ca5(SO4)6H2O
@@ -1435,30 +1444,30 @@ S(6)          1.463e-01
   H2O(g)           -1.57     -0.07    1.50  H2O
   Halite           -0.73      0.85    1.58  NaCl
   Hexahydrite      -1.99     -3.55   -1.57  MgSO4:6H2O
-  Huntite           1.03     11.27   10.24  CaMg3(CO3)4
+  Huntite           1.41     11.65   10.24  CaMg3(CO3)4
   Kainite          -4.21     -4.41   -0.19  KMgClSO4:3H2O
-  Kalicinite       -5.69    -15.63   -9.94  KHCO3
+  Kalicinite       -5.64    -15.58   -9.94  KHCO3
   Kieserite        -2.96     -3.23   -0.27  MgSO4:H2O
   Labile_S         -2.34     -8.01   -5.67  Na4Ca(SO4)3:2H2O
   Leonhardite      -2.54     -3.42   -0.89  MgSO4:4H2O
   Leonite          -4.95     -8.93   -3.98  K2Mg(SO4)2:4H2O
-  Magnesite         0.64     -7.19   -7.83  MgCO3
+  Magnesite         0.73     -7.10   -7.83  MgCO3
   MgCl2_2H2O      -14.44      0.12   14.56  MgCl2:2H2O
   MgCl2_4H2O       -6.99     -0.01    6.98  MgCl2:4H2O
   Mirabilite       -1.12     -2.36   -1.24  Na2SO4:10H2O
-  Misenite        -64.28    -75.08  -10.81  K8H6(SO4)7
-  Nahcolite        -2.98    -13.72  -10.74  NaHCO3
-  Natron           -5.56     -6.39   -0.82  Na2CO3:10H2O
-  Nesquehonite     -2.22     -7.39   -5.17  MgCO3:3H2O
+  Misenite        -64.56    -75.37  -10.81  K8H6(SO4)7
+  Nahcolite        -2.94    -13.68  -10.74  NaHCO3
+  Natron           -5.47     -6.29   -0.82  Na2CO3:10H2O
+  Nesquehonite     -2.13     -7.29   -5.17  MgCO3:3H2O
   Pentahydrite     -2.20     -3.49   -1.28  MgSO4:5H2O
-  Pirssonite       -5.13    -14.37   -9.23  Na2Ca(CO3)2:2H2O
+  Pirssonite       -4.94    -14.18   -9.23  Na2Ca(CO3)2:2H2O
   Polyhalite       -4.00    -17.74  -13.74  K2MgCa2(SO4)4:2H2O
-  Portlandite      -9.72    -14.91   -5.19  Ca(OH)2
+  Portlandite      -9.62    -14.81   -5.19  Ca(OH)2
   Schoenite        -4.73     -9.06   -4.33  K2Mg(SO4)2:6H2O
   Sylvite          -1.95     -1.05    0.90  KCl
   Syngenite        -3.61    -10.04   -6.43  K2Ca(SO4)2:H2O
   Thenardite       -1.40     -1.70   -0.30  Na2SO4
-  Trona            -8.21    -19.59  -11.38  Na3H(CO3)2:2H2O
+  Trona            -8.06    -19.45  -11.38  Na3H(CO3)2:2H2O
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -1490,12 +1499,12 @@ Phase               SI  log IAP  log K(T, P)   Initial       Final       Delta
 
 Anhydrite        -0.17    -4.42     -4.25    0.000e+00           0   0.000e+00
 Bischofite       -4.20     0.39      4.59    0.000e+00           0   0.000e+00
-CO2(g)           -3.50    -4.97     -1.47    1.000e+01   1.000e+01   4.405e-06
-Calcite           0.00    -8.50     -8.50    3.576e-04   3.582e-04   5.822e-07
+CO2(g)           -3.50    -4.97     -1.47    1.000e+01   1.000e+01   4.898e-06
+Calcite           0.00    -8.41     -8.41    3.542e-04   3.546e-04   3.607e-07
 Carnallite       -4.81    -0.39      4.42    0.000e+00           0   0.000e+00
 Epsomite         -1.60    -3.45     -1.85    0.000e+00           0   0.000e+00
 Glauberite       -0.44    -5.79     -5.35    0.000e+00           0   0.000e+00
-Gypsum            0.00    -4.60     -4.60    3.410e-03   4.289e-03   8.786e-04
+Gypsum            0.00    -4.60     -4.60    3.413e-03   4.292e-03   8.790e-04
 Halite           -0.40     1.19      1.58    0.000e+00           0   0.000e+00
 Hexahydrite      -1.79    -3.35     -1.57    0.000e+00           0   0.000e+00
 Kieserite        -2.63    -2.90     -0.27    0.000e+00           0   0.000e+00
@@ -1506,86 +1515,87 @@ Polyhalite       -3.38   -17.12    -13.74    0.000e+00           0   0.000e+00
 	Elements           Molality       Moles
 
 	Br                6.984e-03   4.401e-04
-	C                 5.203e-04   3.279e-05
+	C                 5.970e-04   3.762e-05
 	Ca                1.895e-02   1.194e-03
 	Cl                4.650e+00   2.930e-01
 	K                 7.870e-02   4.960e-03
 	Mg                4.454e-01   2.807e-02
 	Na                4.036e+00   2.544e-01
-	S                 1.743e-01   1.098e-02
+	S                 1.742e-01   1.098e-02
 
 ----------------------------Description of solution----------------------------
 
-                                       pH  =   7.406      Charge balance
+                                       pH  =   7.454      Charge balance
                                        pe  =   4.000      Adjusted to redox equilibrium
-      Specific Conductance (�S/cm,  25�C)  = 223801
-                          Density (g/cm�)  =   1.17419
-                               Volume (L)  =   0.06922
+      Specific Conductance (µS/cm,  25°C)  = 224762
+                          Density (g/cm³)  =   1.17441
+                               Volume (L)  =   0.06920
+                        Viscosity (mPa s)  =   1.66148
                         Activity of water  =   0.811
                  Ionic strength (mol/kgw)  =   5.663e+00
                        Mass of water (kg)  =   6.302e-02
-                 Total alkalinity (eq/kg)  =   6.945e-04
-                       Total CO2 (mol/kg)  =   5.203e-04
-                         Temperature (�C)  =  25.00
+                 Total alkalinity (eq/kg)  =   8.090e-04
+                       Total CO2 (mol/kg)  =   5.970e-04
+                         Temperature (°C)  =  25.00
                   Electrical balance (eq)  =   2.359e-03
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.37
                                Iterations  =  11
                          Gamma iterations  =   4
                       Osmotic coefficient  =   1.23315
                          Density of water  =   0.99704
-                                  Total H  = 6.995978e+00
-                                  Total O  = 3.542005e+00
+                                  Total H  = 6.995965e+00
+                                  Total O  = 3.541998e+00
 
 ----------------------------Distribution of species----------------------------
 
                                                     MacInnes  MacInnes
                                 MacInnes       Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm�/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
-   OH-             8.525e-07   2.092e-07    -6.069    -6.679    -0.610      4.28
-   H+              8.812e-09   3.925e-08    -8.055    -7.406     0.649      0.00
+   OH-             9.515e-07   2.335e-07    -6.022    -6.632    -0.610      4.28
+   H+              7.896e-09   3.517e-08    -8.103    -7.454     0.649      0.00
    H2O             5.551e+01   8.113e-01     1.744    -0.091     0.000     18.07
 Br            6.984e-03
    Br-             6.984e-03   5.510e-03    -2.156    -2.259    -0.103     26.19
-C(4)          5.203e-04
-   HCO3-           3.848e-04   1.013e-04    -3.415    -3.994    -0.580     36.32
-   MgCO3           1.086e-04   1.086e-04    -3.964    -3.964     0.000    -17.09
-   CO3-2           2.217e-05   1.182e-07    -4.654    -6.927    -2.273      8.30
+C(4)          5.970e-04
+   HCO3-           4.295e-04   1.131e-04    -3.367    -3.947    -0.580     32.75
+   MgCO3           1.353e-04   1.353e-04    -3.869    -3.869     0.000    -17.09
+   CO3-2           2.762e-05   1.472e-07    -4.559    -6.832    -2.273      8.20
    CO2             4.677e-06   1.076e-05    -5.330    -4.968     0.362     34.43
 Ca            1.895e-02
-   Ca+2            1.895e-02   2.666e-02    -1.722    -1.574     0.148    -14.41
+   Ca+2            1.895e-02   2.667e-02    -1.722    -1.574     0.148    -14.41
 Cl            4.650e+00
    Cl-             4.650e+00   2.815e+00     0.667     0.450    -0.218     20.04
 K             7.870e-02
    K+              7.870e-02   5.966e-02    -1.104    -1.224    -0.120     11.98
 Mg            4.454e-01
-   Mg+2            4.453e-01   1.084e+00    -0.351     0.035     0.386    -17.92
-   MgCO3           1.086e-04   1.086e-04    -3.964    -3.964     0.000    -17.09
-   MgOH+           4.732e-05   3.479e-05    -4.325    -4.459    -0.134     (0)  
+   Mg+2            4.452e-01   1.084e+00    -0.351     0.035     0.386    -17.92
+   MgCO3           1.353e-04   1.353e-04    -3.869    -3.869     0.000    -17.09
+   MgOH+           5.280e-05   3.883e-05    -4.277    -4.411    -0.134     (0)  
 Na            4.036e+00
    Na+             4.036e+00   5.442e+00     0.606     0.736     0.130      1.18
-S(6)          1.743e-01
-   SO4-2           1.743e-01   1.429e-03    -0.759    -2.845    -2.086     25.99
-   HSO4-           1.142e-08   5.345e-09    -7.942    -8.272    -0.330     42.00
+S(6)          1.742e-01
+   SO4-2           1.742e-01   1.429e-03    -0.759    -2.845    -2.086     24.79
+   HSO4-           1.023e-08   4.788e-09    -7.990    -8.320    -0.330     42.00
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
   Anhydrite        -0.17     -4.42   -4.25  CaSO4
-  Aragonite        -0.28     -8.50   -8.22  CaCO3
+  Aragonite        -0.19     -8.41   -8.22  CaCO3
   Arcanite         -3.41     -5.29   -1.88  K2SO4
-  Artinite         -1.82     17.84   19.66  Mg2CO3(OH)2:3H2O
+  Artinite         -1.63     18.03   19.66  Mg2CO3(OH)2:3H2O
   Bischofite       -4.20      0.39    4.59  MgCl2:6H2O
   Bloedite         -2.20     -4.55   -2.35  Na2Mg(SO4)2:4H2O
-  Brucite          -2.44    -13.32  -10.88  Mg(OH)2
-  Burkeite         -7.43     -8.20   -0.77  Na6CO3(SO4)2
-  Calcite           0.00     -8.50   -8.50  CaCO3
+  Brucite          -2.35    -13.23  -10.88  Mg(OH)2
+  Burkeite         -7.34     -8.11   -0.77  Na6CO3(SO4)2
+  Calcite           0.00     -8.41   -8.41  CaCO3
   Carnallite       -4.81     -0.39    4.42  KMgCl3:6H2O
   CO2(g)           -3.50     -4.97   -1.47  CO2	 Pressure   0.0 atm, phi 1.000
-  Dolomite          1.69    -15.39  -17.08  CaMg(CO3)2
+  Dolomite          1.88    -15.20  -17.09  CaMg(CO3)2
   Epsomite         -1.60     -3.45   -1.85  MgSO4:7H2O
-  Gaylussite       -4.99    -14.41   -9.42  CaNa2(CO3)2:5H2O
+  Gaylussite       -4.80    -14.22   -9.42  CaNa2(CO3)2:5H2O
   Glaserite        -4.82     -8.63   -3.80  NaK3(SO4)2
   Glauberite       -0.44     -5.79   -5.35  Na2Ca(SO4)2
   Goergeyite        1.89    -27.48  -29.37  K2Ca5(SO4)6H2O
@@ -1593,30 +1603,30 @@ S(6)          1.743e-01
   H2O(g)           -1.59     -0.09    1.50  H2O
   Halite           -0.40      1.19    1.58  NaCl
   Hexahydrite      -1.79     -3.35   -1.57  MgSO4:6H2O
-  Huntite           1.94     12.18   10.24  CaMg3(CO3)4
+  Huntite           2.32     12.56   10.24  CaMg3(CO3)4
   Kainite          -3.66     -3.86   -0.19  KMgClSO4:3H2O
-  Kalicinite       -5.62    -15.56   -9.94  KHCO3
+  Kalicinite       -5.57    -15.51   -9.94  KHCO3
   Kieserite        -2.63     -2.90   -0.27  MgSO4:H2O
   Labile_S         -1.68     -7.35   -5.67  Na4Ca(SO4)3:2H2O
   Leonhardite      -2.29     -3.17   -0.89  MgSO4:4H2O
   Leonite          -4.49     -8.47   -3.98  K2Mg(SO4)2:4H2O
-  Magnesite         0.94     -6.89   -7.83  MgCO3
+  Magnesite         1.04     -6.80   -7.83  MgCO3
   MgCl2_2H2O      -13.80      0.75   14.56  MgCl2:2H2O
   MgCl2_4H2O       -6.41      0.57    6.98  MgCl2:4H2O
   Mirabilite       -1.04     -2.28   -1.24  Na2SO4:10H2O
-  Misenite        -63.34    -74.15  -10.81  K8H6(SO4)7
-  Nahcolite        -2.86    -13.60  -10.74  NaHCO3
-  Natron           -5.54     -6.36   -0.82  Na2CO3:10H2O
-  Nesquehonite     -2.00     -7.16   -5.17  MgCO3:3H2O
+  Misenite        -63.63    -74.43  -10.81  K8H6(SO4)7
+  Nahcolite        -2.81    -13.55  -10.74  NaHCO3
+  Natron           -5.44     -6.27   -0.82  Na2CO3:10H2O
+  Nesquehonite     -1.90     -7.07   -5.17  MgCO3:3H2O
   Pentahydrite     -1.98     -3.26   -1.28  MgSO4:5H2O
-  Pirssonite       -4.90    -14.14   -9.23  Na2Ca(CO3)2:2H2O
+  Pirssonite       -4.71    -13.95   -9.23  Na2Ca(CO3)2:2H2O
   Polyhalite       -3.38    -17.12  -13.74  K2MgCa2(SO4)4:2H2O
-  Portlandite      -9.74    -14.93   -5.19  Ca(OH)2
+  Portlandite      -9.65    -14.84   -5.19  Ca(OH)2
   Schoenite        -4.32     -8.65   -4.33  K2Mg(SO4)2:6H2O
   Sylvite          -1.68     -0.77    0.90  KCl
   Syngenite        -3.37     -9.80   -6.43  K2Ca(SO4)2:H2O
   Thenardite       -1.07     -1.37   -0.30  Na2SO4
-  Trona            -7.85    -19.24  -11.38  Na3H(CO3)2:2H2O
+  Trona            -7.71    -19.09  -11.38  Na3H(CO3)2:2H2O
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -1648,13 +1658,13 @@ Phase               SI  log IAP  log K(T, P)   Initial       Final       Delta
 
 Anhydrite        -0.09    -4.34     -4.25    0.000e+00           0   0.000e+00
 Bischofite       -3.53     1.06      4.59    0.000e+00           0   0.000e+00
-CO2(g)           -3.50    -4.97     -1.47    1.000e+01   1.000e+01   6.103e-06
-Calcite          -0.00    -8.50     -8.50    3.582e-04   3.549e-04  -3.293e-06
+CO2(g)           -3.50    -4.97     -1.47    1.000e+01   1.000e+01   6.795e-06
+Calcite           0.00    -8.41     -8.41    3.546e-04   3.502e-04  -4.331e-06
 Carnallite       -3.79     0.64      4.42    0.000e+00           0   0.000e+00
 Epsomite         -1.40    -3.25     -1.85    0.000e+00           0   0.000e+00
-Glauberite        0.00    -5.35     -5.35    0.000e+00   1.745e-03   1.745e-03
-Gypsum            0.00    -4.60     -4.60    4.289e-03   3.150e-03  -1.139e-03
-Halite            0.00     1.58      1.58    0.000e+00   2.036e-02   2.036e-02
+Glauberite        0.00    -5.35     -5.35    0.000e+00   1.741e-03   1.741e-03
+Gypsum            0.00    -4.60     -4.60    4.292e-03   3.159e-03  -1.133e-03
+Halite            0.00     1.58      1.58    0.000e+00   2.037e-02   2.037e-02
 Hexahydrite      -1.55    -3.12     -1.57    0.000e+00           0   0.000e+00
 Kieserite        -2.19    -2.46     -0.27    0.000e+00           0   0.000e+00
 Polyhalite       -2.55   -16.29    -13.74    0.000e+00           0   0.000e+00
@@ -1664,51 +1674,52 @@ Polyhalite       -2.55   -16.29    -13.74    0.000e+00           0   0.000e+00
 	Elements           Molality       Moles
 
 	Br                9.771e-03   4.401e-04
-	C                 6.655e-04   2.998e-05
+	C                 7.806e-04   3.516e-05
 	Ca                1.312e-02   5.911e-04
 	Cl                6.054e+00   2.727e-01
 	K                 1.101e-01   4.960e-03
 	Mg                6.232e-01   2.807e-02
-	Na                5.117e+00   2.305e-01
-	S                 1.916e-01   8.631e-03
+	Na                5.118e+00   2.305e-01
+	S                 1.916e-01   8.630e-03
 
 ----------------------------Description of solution----------------------------
 
-                                       pH  =   7.311      Charge balance
+                                       pH  =   7.359      Charge balance
                                        pe  =   4.000      Adjusted to redox equilibrium
-      Specific Conductance (�S/cm,  25�C)  = 248441
-                          Density (g/cm�)  =   1.21416
-                               Volume (L)  =   0.05088
+      Specific Conductance (µS/cm,  25°C)  = 249347
+                          Density (g/cm³)  =   1.21449
+                               Volume (L)  =   0.05087
+                        Viscosity (mPa s)  =   2.02761
                         Activity of water  =   0.739
                  Ionic strength (mol/kgw)  =   7.301e+00
                        Mass of water (kg)  =   4.504e-02
-                 Total alkalinity (eq/kg)  =   1.118e-03
-                       Total CO2 (mol/kg)  =   6.655e-04
-                         Temperature (�C)  =  25.00
+                 Total alkalinity (eq/kg)  =   1.324e-03
+                       Total CO2 (mol/kg)  =   7.806e-04
+                         Temperature (°C)  =  25.00
                   Electrical balance (eq)  =   2.359e-03
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.40
                                Iterations  =  15
                          Gamma iterations  =   5
-                      Osmotic coefficient  =   1.38502
+                      Osmotic coefficient  =   1.38500
                          Density of water  =   0.99704
-                                  Total H  = 5.000533e+00
-                                  Total O  = 2.534874e+00
+                                  Total H  = 5.000497e+00
+                                  Total O  = 2.534870e+00
 
 ----------------------------Distribution of species----------------------------
 
                                                     MacInnes  MacInnes
                                 MacInnes       Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm�/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
-   OH-             7.704e-07   1.531e-07    -6.113    -6.815    -0.702      6.37
-   H+              5.540e-09   4.885e-08    -8.257    -7.311     0.945      0.00
+   OH-             8.599e-07   1.709e-07    -6.066    -6.767    -0.702      6.37
+   H+              4.963e-09   4.376e-08    -8.304    -7.359     0.945      0.00
    H2O             5.551e+01   7.390e-01     1.744    -0.131     0.000     18.07
 Br            9.771e-03
    Br-             9.771e-03   8.918e-03    -2.010    -2.050    -0.040     26.32
-C(4)          6.655e-04
-   HCO3-           3.670e-04   7.416e-05    -3.435    -4.130    -0.694     39.34
-   MgCO3           2.722e-04   2.722e-04    -3.565    -3.565     0.000    -17.09
-   CO3-2           2.255e-05   6.952e-08    -4.647    -7.158    -2.511     10.44
+C(4)          7.806e-04
+   HCO3-           4.097e-04   8.278e-05    -3.388    -4.082    -0.694     34.23
+   MgCO3           3.391e-04   3.391e-04    -3.470    -3.470     0.000    -17.09
+   CO3-2           2.809e-05   8.661e-08    -4.551    -7.062    -2.511     10.23
    CO2             3.700e-06   1.076e-05    -5.432    -4.968     0.464     34.43
 Ca            1.312e-02
    Ca+2            1.312e-02   4.534e-02    -1.882    -1.344     0.538    -13.78
@@ -1717,33 +1728,33 @@ Cl            6.054e+00
 K             1.101e-01
    K+              1.101e-01   9.697e-02    -0.958    -1.013    -0.055     12.69
 Mg            6.232e-01
-   Mg+2            6.227e-01   4.621e+00    -0.206     0.665     0.870    -17.21
-   MgCO3           2.722e-04   2.722e-04    -3.565    -3.565     0.000    -17.09
-   MgOH+           1.605e-04   1.085e-04    -3.794    -3.964    -0.170     (0)  
-Na            5.117e+00
-   Na+             5.117e+00   9.795e+00     0.709     0.991     0.282      1.53
+   Mg+2            6.227e-01   4.620e+00    -0.206     0.665     0.870    -17.21
+   MgCO3           3.391e-04   3.391e-04    -3.470    -3.470     0.000    -17.09
+   MgOH+           1.792e-04   1.211e-04    -3.747    -3.917    -0.170     (0)  
+Na            5.118e+00
+   Na+             5.118e+00   9.795e+00     0.709     0.991     0.282      1.53
 S(6)          1.916e-01
-   SO4-2           1.916e-01   1.013e-03    -0.718    -2.994    -2.277     27.55
-   HSO4-           1.077e-08   4.715e-09    -7.968    -8.327    -0.359     42.17
+   SO4-2           1.916e-01   1.013e-03    -0.718    -2.994    -2.277     26.00
+   HSO4-           9.651e-09   4.224e-09    -8.015    -8.374    -0.359     42.17
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
   Anhydrite        -0.09     -4.34   -4.25  CaSO4
-  Aragonite        -0.28     -8.50   -8.22  CaCO3
+  Aragonite        -0.19     -8.41   -8.22  CaCO3
   Arcanite         -3.14     -5.02   -1.88  K2SO4
-  Artinite         -1.18     18.48   19.66  Mg2CO3(OH)2:3H2O
+  Artinite         -0.99     18.67   19.66  Mg2CO3(OH)2:3H2O
   Bischofite       -3.53      1.06    4.59  MgCl2:6H2O
   Bloedite         -1.52     -3.87   -2.35  Na2Mg(SO4)2:4H2O
-  Brucite          -2.09    -12.97  -10.88  Mg(OH)2
-  Burkeite         -6.43     -7.20   -0.77  Na6CO3(SO4)2
-  Calcite          -0.00     -8.50   -8.50  CaCO3
+  Brucite          -1.99    -12.87  -10.88  Mg(OH)2
+  Burkeite         -6.33     -7.11   -0.77  Na6CO3(SO4)2
+  Calcite           0.00     -8.41   -8.41  CaCO3
   Carnallite       -3.79      0.64    4.42  KMgCl3:6H2O
   CO2(g)           -3.50     -4.97   -1.47  CO2	 Pressure   0.0 atm, phi 1.000
-  Dolomite          2.09    -14.99  -17.08  CaMg(CO3)2
+  Dolomite          2.28    -14.80  -17.09  CaMg(CO3)2
   Epsomite         -1.40     -3.25   -1.85  MgSO4:7H2O
-  Gaylussite       -4.91    -14.33   -9.42  CaNa2(CO3)2:5H2O
+  Gaylussite       -4.72    -14.14   -9.42  CaNa2(CO3)2:5H2O
   Glaserite        -4.23     -8.04   -3.80  NaK3(SO4)2
   Glauberite        0.00     -5.35   -5.35  Na2Ca(SO4)2
   Goergeyite        2.53    -26.84  -29.37  K2Ca5(SO4)6H2O
@@ -1751,30 +1762,30 @@ S(6)          1.916e-01
   H2O(g)           -1.63     -0.13    1.50  H2O
   Halite            0.00      1.58    1.58  NaCl
   Hexahydrite      -1.55     -3.12   -1.57  MgSO4:6H2O
-  Huntite           3.13     13.38   10.24  CaMg3(CO3)4
+  Huntite           3.52     13.76   10.24  CaMg3(CO3)4
   Kainite          -2.95     -3.15   -0.19  KMgClSO4:3H2O
-  Kalicinite       -5.54    -15.48   -9.94  KHCO3
+  Kalicinite       -5.49    -15.43   -9.94  KHCO3
   Kieserite        -2.19     -2.46   -0.27  MgSO4:H2O
   Labile_S         -0.95     -6.63   -5.67  Na4Ca(SO4)3:2H2O
-  Leonhardite      -1.97     -2.85   -0.89  MgSO4:4H2O
+  Leonhardite      -1.97     -2.86   -0.89  MgSO4:4H2O
   Leonite          -3.90     -7.88   -3.98  K2Mg(SO4)2:4H2O
-  Magnesite         1.34     -6.49   -7.83  MgCO3
+  Magnesite         1.44     -6.40   -7.83  MgCO3
   MgCl2_2H2O      -12.97      1.58   14.56  MgCl2:2H2O
   MgCl2_4H2O       -5.66      1.32    6.98  MgCl2:4H2O
   Mirabilite       -1.09     -2.33   -1.24  Na2SO4:10H2O
-  Misenite        -62.13    -72.93  -10.81  K8H6(SO4)7
-  Nahcolite        -2.74    -13.48  -10.74  NaHCO3
-  Natron           -5.66     -6.49   -0.82  Na2CO3:10H2O
-  Nesquehonite     -1.72     -6.89   -5.17  MgCO3:3H2O
+  Misenite        -62.41    -73.22  -10.81  K8H6(SO4)7
+  Nahcolite        -2.69    -13.43  -10.74  NaHCO3
+  Natron           -5.57     -6.39   -0.82  Na2CO3:10H2O
+  Nesquehonite     -1.62     -6.79   -5.17  MgCO3:3H2O
   Pentahydrite     -1.70     -2.99   -1.28  MgSO4:5H2O
-  Pirssonite       -4.71    -13.94   -9.23  Na2Ca(CO3)2:2H2O
+  Pirssonite       -4.52    -13.75   -9.23  Na2Ca(CO3)2:2H2O
   Polyhalite       -2.55    -16.29  -13.74  K2MgCa2(SO4)4:2H2O
-  Portlandite      -9.78    -14.97   -5.19  Ca(OH)2
+  Portlandite      -9.69    -14.88   -5.19  Ca(OH)2
   Schoenite        -3.81     -8.14   -4.33  K2Mg(SO4)2:6H2O
   Sylvite          -1.32     -0.42    0.90  KCl
   Syngenite        -3.06     -9.49   -6.43  K2Ca(SO4)2:H2O
   Thenardite       -0.71     -1.01   -0.30  Na2SO4
-  Trona            -7.53    -18.92  -11.38  Na3H(CO3)2:2H2O
+  Trona            -7.39    -18.77  -11.38  Na3H(CO3)2:2H2O
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -1805,14 +1816,14 @@ Reaction 1.
 Phase               SI  log IAP  log K(T, P)   Initial       Final       Delta
 
 Anhydrite        -0.07    -4.33     -4.25    0.000e+00           0   0.000e+00
-Bischofite       -3.21     1.38      4.59    0.000e+00           0   0.000e+00
-CO2(g)           -3.50    -4.97     -1.47    1.000e+01   1.000e+01   3.194e-06
-Calcite           0.00    -8.50     -8.50    3.549e-04   3.529e-04  -1.955e-06
+Bischofite       -3.22     1.38      4.59    0.000e+00           0   0.000e+00
+CO2(g)           -3.50    -4.97     -1.47    1.000e+01   1.000e+01   3.557e-06
+Calcite           0.00    -8.41     -8.41    3.502e-04   3.476e-04  -2.664e-06
 Carnallite       -3.21     1.21      4.42    0.000e+00           0   0.000e+00
 Epsomite         -1.10    -2.95     -1.85    0.000e+00           0   0.000e+00
-Glauberite        0.00    -5.35     -5.35    1.745e-03   3.818e-03   2.073e-03
-Gypsum            0.00    -4.60     -4.60    3.150e-03   1.370e-03  -1.780e-03
-Halite            0.00     1.58      1.58    2.036e-02   1.278e-01   1.074e-01
+Glauberite        0.00    -5.35     -5.35    1.741e-03   3.813e-03   2.072e-03
+Gypsum            0.00    -4.60     -4.60    3.159e-03   1.380e-03  -1.779e-03
+Halite            0.00     1.58      1.58    2.037e-02   1.278e-01   1.074e-01
 Hexahydrite      -1.24    -2.81     -1.57    0.000e+00           0   0.000e+00
 Kieserite        -1.86    -2.12     -0.27    0.000e+00           0   0.000e+00
 Polyhalite       -1.68   -15.43    -13.74    0.000e+00           0   0.000e+00
@@ -1821,8 +1832,8 @@ Polyhalite       -1.68   -15.43    -13.74    0.000e+00           0   0.000e+00
 
 	Elements           Molality       Moles
 
-	Br                1.624e-02   4.401e-04
-	C                 1.061e-03   2.874e-05
+	Br                1.625e-02   4.401e-04
+	C                 1.265e-03   3.427e-05
 	Ca                1.108e-02   3.003e-04
 	Cl                6.100e+00   1.653e-01
 	K                 1.831e-01   4.960e-03
@@ -1832,41 +1843,42 @@ Polyhalite       -1.68   -15.43    -13.74    0.000e+00           0   0.000e+00
 
 ----------------------------Description of solution----------------------------
 
-                                       pH  =   7.316      Charge balance
+                                       pH  =   7.364      Charge balance
                                        pe  =   4.000      Adjusted to redox equilibrium
-      Specific Conductance (�S/cm,  25�C)  = 235893
-                          Density (g/cm�)  =   1.21994
-                               Volume (L)  =   0.03051
+      Specific Conductance (µS/cm,  25°C)  = 236925
+                          Density (g/cm³)  =   1.22037
+                               Volume (L)  =   0.03049
+                        Viscosity (mPa s)  =   2.19147
                         Activity of water  =   0.729
                  Ionic strength (mol/kgw)  =   7.901e+00
                        Mass of water (kg)  =   2.709e-02
-                 Total alkalinity (eq/kg)  =   2.003e-03
-                       Total CO2 (mol/kg)  =   1.061e-03
-                         Temperature (�C)  =  25.00
+                 Total alkalinity (eq/kg)  =   2.398e-03
+                       Total CO2 (mol/kg)  =   1.265e-03
+                         Temperature (°C)  =  25.00
                   Electrical balance (eq)  =   2.359e-03
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.66
                                Iterations  =  12
                          Gamma iterations  =   4
-                      Osmotic coefficient  =   1.46458
+                      Osmotic coefficient  =   1.46453
                          Density of water  =   0.99704
-                                  Total H  = 3.007653e+00
-                                  Total O  = 1.528972e+00
+                                  Total H  = 3.007612e+00
+                                  Total O  = 1.528966e+00
 
 ----------------------------Distribution of species----------------------------
 
                                                     MacInnes  MacInnes
                                 MacInnes       Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm�/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
-   OH-             1.067e-06   1.529e-07    -5.972    -6.816    -0.844      7.13
-   H+              4.797e-09   4.827e-08    -8.319    -7.316     1.003      0.00
+   OH-             1.191e-06   1.707e-07    -5.924    -6.768    -0.844      7.13
+   H+              4.298e-09   4.324e-08    -8.367    -7.364     1.003      0.00
    H2O             5.551e+01   7.292e-01     1.744    -0.137     0.000     18.07
-Br            1.624e-02
-   Br-             1.624e-02   1.601e-02    -1.789    -1.796    -0.006     26.36
-C(4)          1.061e-03
-   MgCO3           5.839e-04   5.839e-04    -3.234    -3.234     0.000    -17.09
-   HCO3-           4.288e-04   7.406e-05    -3.368    -4.130    -0.763     40.43
-   CO3-2           4.438e-05   7.026e-08    -4.353    -7.153    -2.801     11.19
+Br            1.625e-02
+   Br-             1.625e-02   1.601e-02    -1.789    -1.796    -0.006     26.36
+C(4)          1.265e-03
+   MgCO3           7.273e-04   7.273e-04    -3.138    -3.138     0.000    -17.09
+   HCO3-           4.786e-04   8.267e-05    -3.320    -4.083    -0.763     34.75
+   CO3-2           5.529e-05   8.754e-08    -4.257    -7.058    -2.800     10.93
    CO2             3.559e-06   1.076e-05    -5.449    -4.968     0.481     34.43
 Ca            1.108e-02
    Ca+2            1.108e-02   4.486e-02    -1.955    -1.348     0.607    -13.55
@@ -1875,33 +1887,33 @@ Cl            6.100e+00
 K             1.831e-01
    K+              1.831e-01   1.708e-01    -0.737    -0.767    -0.030     12.95
 Mg            1.036e+00
-   Mg+2            1.035e+00   9.808e+00     0.015     0.992     0.977    -16.95
-   MgCO3           5.839e-04   5.839e-04    -3.234    -3.234     0.000    -17.09
-   MgOH+           3.164e-04   2.300e-04    -3.500    -3.638    -0.138     (0)  
+   Mg+2            1.035e+00   9.805e+00     0.015     0.991     0.977    -16.95
+   MgCO3           7.273e-04   7.273e-04    -3.138    -3.138     0.000    -17.09
+   MgOH+           3.531e-04   2.567e-04    -3.452    -3.591    -0.138     (0)  
 Na            4.391e+00
    Na+             4.391e+00   9.485e+00     0.643     0.977     0.334      1.64
 S(6)          2.312e-01
-   SO4-2           2.312e-01   1.052e-03    -0.636    -2.978    -2.342     28.08
-   HSO4-           9.246e-09   4.836e-09    -8.034    -8.316    -0.281     42.22
+   SO4-2           2.312e-01   1.052e-03    -0.636    -2.978    -2.342     26.41
+   HSO4-           8.284e-09   4.332e-09    -8.082    -8.363    -0.281     42.22
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
   Anhydrite        -0.07     -4.33   -4.25  CaSO4
-  Aragonite        -0.28     -8.50   -8.22  CaCO3
+  Aragonite        -0.19     -8.41   -8.22  CaCO3
   Arcanite         -2.63     -4.51   -1.88  K2SO4
-  Artinite         -0.54     19.12   19.66  Mg2CO3(OH)2:3H2O
-  Bischofite       -3.21      1.38    4.59  MgCl2:6H2O
+  Artinite         -0.35     19.31   19.66  Mg2CO3(OH)2:3H2O
+  Bischofite       -3.22      1.38    4.59  MgCl2:6H2O
   Bloedite         -1.21     -3.56   -2.35  Na2Mg(SO4)2:4H2O
-  Brucite          -1.76    -12.64  -10.88  Mg(OH)2
-  Burkeite         -6.48     -7.25   -0.77  Na6CO3(SO4)2
-  Calcite           0.00     -8.50   -8.50  CaCO3
+  Brucite          -1.66    -12.54  -10.88  Mg(OH)2
+  Burkeite         -6.38     -7.15   -0.77  Na6CO3(SO4)2
+  Calcite           0.00     -8.41   -8.41  CaCO3
   Carnallite       -3.21      1.21    4.42  KMgCl3:6H2O
   CO2(g)           -3.50     -4.97   -1.47  CO2	 Pressure   0.0 atm, phi 1.000
-  Dolomite          2.42    -14.66  -17.08  CaMg(CO3)2
+  Dolomite          2.61    -14.47  -17.09  CaMg(CO3)2
   Epsomite         -1.10     -2.95   -1.85  MgSO4:7H2O
-  Gaylussite       -4.97    -14.39   -9.42  CaNa2(CO3)2:5H2O
+  Gaylussite       -4.77    -14.20   -9.42  CaNa2(CO3)2:5H2O
   Glaserite        -3.48     -7.28   -3.80  NaK3(SO4)2
   Glauberite        0.00     -5.35   -5.35  Na2Ca(SO4)2
   Goergeyite        3.09    -26.28  -29.37  K2Ca5(SO4)6H2O
@@ -1909,30 +1921,30 @@ S(6)          2.312e-01
   H2O(g)           -1.64     -0.14    1.50  H2O
   Halite            0.00      1.58    1.58  NaCl
   Hexahydrite      -1.24     -2.81   -1.57  MgSO4:6H2O
-  Huntite           4.13     14.37   10.24  CaMg3(CO3)4
+  Huntite           4.51     14.75   10.24  CaMg3(CO3)4
   Kainite          -2.37     -2.56   -0.19  KMgClSO4:3H2O
-  Kalicinite       -5.30    -15.24   -9.94  KHCO3
+  Kalicinite       -5.25    -15.19   -9.94  KHCO3
   Kieserite        -1.86     -2.12   -0.27  MgSO4:H2O
   Labile_S         -0.98     -6.65   -5.67  Na4Ca(SO4)3:2H2O
   Leonhardite      -1.65     -2.54   -0.89  MgSO4:4H2O
   Leonite          -3.07     -7.05   -3.98  K2Mg(SO4)2:4H2O
-  Magnesite         1.67     -6.16   -7.83  MgCO3
+  Magnesite         1.77     -6.07   -7.83  MgCO3
   MgCl2_2H2O      -12.63      1.93   14.56  MgCl2:2H2O
   MgCl2_4H2O       -5.33      1.65    6.98  MgCl2:4H2O
   Mirabilite       -1.16     -2.40   -1.24  Na2SO4:10H2O
-  Misenite        -60.08    -70.88  -10.81  K8H6(SO4)7
-  Nahcolite        -2.75    -13.49  -10.74  NaHCO3
-  Natron           -5.75     -6.57   -0.82  Na2CO3:10H2O
-  Nesquehonite     -1.41     -6.57   -5.17  MgCO3:3H2O
+  Misenite        -60.36    -71.17  -10.81  K8H6(SO4)7
+  Nahcolite        -2.70    -13.44  -10.74  NaHCO3
+  Natron           -5.65     -6.48   -0.82  Na2CO3:10H2O
+  Nesquehonite     -1.31     -6.48   -5.17  MgCO3:3H2O
   Pentahydrite     -1.39     -2.67   -1.28  MgSO4:5H2O
-  Pirssonite       -4.74    -13.97   -9.23  Na2Ca(CO3)2:2H2O
+  Pirssonite       -4.55    -13.78   -9.23  Na2Ca(CO3)2:2H2O
   Polyhalite       -1.68    -15.43  -13.74  K2MgCa2(SO4)4:2H2O
-  Portlandite      -9.79    -14.98   -5.19  Ca(OH)2
+  Portlandite      -9.69    -14.88   -5.19  Ca(OH)2
   Schoenite        -2.99     -7.32   -4.33  K2Mg(SO4)2:6H2O
   Sylvite          -1.06     -0.16    0.90  KCl
   Syngenite        -2.55     -8.98   -6.43  K2Ca(SO4)2:H2O
   Thenardite       -0.72     -1.02   -0.30  Na2SO4
-  Trona            -7.58    -18.97  -11.38  Na3H(CO3)2:2H2O
+  Trona            -7.44    -18.82  -11.38  Na3H(CO3)2:2H2O
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -1964,12 +1976,12 @@ Phase               SI  log IAP  log K(T, P)   Initial       Final       Delta
 
 Anhydrite        -0.07    -4.32     -4.25    0.000e+00           0   0.000e+00
 Bischofite       -3.08     1.51      4.59    0.000e+00           0   0.000e+00
-CO2(g)           -3.50    -4.97     -1.47    1.000e+01   1.000e+01   9.663e-07
-Calcite           0.00    -8.50     -8.50    3.529e-04   3.505e-04  -2.377e-06
+CO2(g)           -3.50    -4.97     -1.47    1.000e+01   1.000e+01   1.076e-06
+Calcite           0.00    -8.41     -8.41    3.476e-04   3.446e-04  -2.976e-06
 Carnallite       -2.98     1.45      4.42    0.000e+00           0   0.000e+00
 Epsomite         -0.98    -2.83     -1.85    0.000e+00           0   0.000e+00
-Glauberite        0.00    -5.35     -5.35    3.818e-03   4.237e-03   4.189e-04
-Gypsum            0.00    -4.60     -4.60    1.370e-03   1.025e-03  -3.451e-04
+Glauberite        0.00    -5.35     -5.35    3.813e-03   4.231e-03   4.185e-04
+Gypsum            0.00    -4.60     -4.60    1.380e-03   1.036e-03  -3.441e-04
 Halite            0.00     1.58      1.58    1.278e-01   1.545e-01   2.675e-02
 Hexahydrite      -1.12    -2.68     -1.57    0.000e+00           0   0.000e+00
 Kieserite        -1.71    -1.98     -0.27    0.000e+00           0   0.000e+00
@@ -1980,7 +1992,7 @@ Polyhalite       -1.34   -15.08    -13.74    0.000e+00           0   0.000e+00
 	Elements           Molality       Moles
 
 	Br                1.947e-02   4.401e-04
-	C                 1.334e-03   3.015e-05
+	C                 1.600e-03   3.617e-05
 	Ca                1.013e-02   2.289e-04
 	Cl                6.129e+00   1.385e-01
 	K                 2.195e-01   4.960e-03
@@ -1990,76 +2002,77 @@ Polyhalite       -1.34   -15.08    -13.74    0.000e+00           0   0.000e+00
 
 ----------------------------Description of solution----------------------------
 
-                                       pH  =   7.319      Charge balance
+                                       pH  =   7.367      Charge balance
                                        pe  =   4.000      Adjusted to redox equilibrium
-      Specific Conductance (�S/cm,  25�C)  = 229901
-                          Density (g/cm�)  =   1.22333
-                               Volume (L)  =   0.02541
+      Specific Conductance (µS/cm,  25°C)  = 231007
+                          Density (g/cm³)  =   1.22383
+                               Volume (L)  =   0.02540
+                        Viscosity (mPa s)  =   2.29181
                         Activity of water  =   0.724
                  Ionic strength (mol/kgw)  =   8.219e+00
                        Mass of water (kg)  =   2.260e-02
-                 Total alkalinity (eq/kg)  =   2.611e-03
-                       Total CO2 (mol/kg)  =   1.334e-03
-                         Temperature (�C)  =  25.00
+                 Total alkalinity (eq/kg)  =   3.138e-03
+                       Total CO2 (mol/kg)  =   1.600e-03
+                         Temperature (°C)  =  25.00
                   Electrical balance (eq)  =   2.359e-03
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.78
                                Iterations  =   9
                          Gamma iterations  =   3
-                      Osmotic coefficient  =   1.50724
+                      Osmotic coefficient  =   1.50717
                          Density of water  =   0.99704
-                                  Total H  = 2.509033e+00
-                                  Total O  = 1.277696e+00
+                                  Total H  = 2.508989e+00
+                                  Total O  = 1.277689e+00
 
 ----------------------------Distribution of species----------------------------
 
                                                     MacInnes  MacInnes
                                 MacInnes       Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm�/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
-   OH-             1.251e-06   1.527e-07    -5.903    -6.816    -0.914      7.52
-   H+              4.429e-09   4.797e-08    -8.354    -7.319     1.035      0.00
+   OH-             1.396e-06   1.704e-07    -5.855    -6.768    -0.913      7.52
+   H+              3.969e-09   4.297e-08    -8.401    -7.367     1.035      0.00
    H2O             5.551e+01   7.235e-01     1.744    -0.141     0.000     18.07
 Br            1.947e-02
    Br-             1.947e-02   1.992e-02    -1.711    -1.701     0.010     26.38
-C(4)          1.334e-03
-   MgCO3           8.030e-04   8.030e-04    -3.095    -3.095     0.000    -17.09
-   HCO3-           4.658e-04   7.394e-05    -3.332    -4.131    -0.799     41.01
-   CO3-2           6.159e-05   7.058e-08    -4.210    -7.151    -2.941     11.58
-   CO2             3.479e-06   1.076e-05    -5.459    -4.968     0.490     34.43
+C(4)          1.600e-03
+   MgCO3           1.000e-03   1.000e-03    -3.000    -3.000     0.000    -17.09
+   HCO3-           5.199e-04   8.253e-05    -3.284    -4.083    -0.799     35.01
+   CO3-2           7.672e-05   8.794e-08    -4.115    -7.056    -2.941     11.30
+   CO2             3.479e-06   1.076e-05    -5.458    -4.968     0.490     34.43
 Ca            1.013e-02
-   Ca+2            1.013e-02   4.466e-02    -1.995    -1.350     0.644    -13.43
+   Ca+2            1.013e-02   4.466e-02    -1.994    -1.350     0.644    -13.43
 Cl            6.129e+00
    Cl-             6.129e+00   4.096e+00     0.787     0.612    -0.175     20.39
 K             2.195e-01
    K+              2.195e-01   2.113e-01    -0.659    -0.675    -0.016     13.09
 Mg            1.242e+00
-   Mg+2            1.241e+00   1.343e+01     0.094     1.128     1.034    -16.82
-   MgCO3           8.030e-04   8.030e-04    -3.095    -3.095     0.000    -17.09
-   MgOH+           4.149e-04   3.144e-04    -3.382    -3.503    -0.121     (0)  
+   Mg+2            1.241e+00   1.342e+01     0.094     1.128     1.034    -16.82
+   MgCO3           1.000e-03   1.000e-03    -3.000    -3.000     0.000    -17.09
+   MgOH+           4.630e-04   3.508e-04    -3.334    -3.455    -0.121     (0)  
 Na            4.043e+00
-   Na+             4.043e+00   9.316e+00     0.607     0.969     0.363      1.71
+   Na+             4.043e+00   9.316e+00     0.607     0.969     0.362      1.71
 S(6)          2.554e-01
-   SO4-2           2.554e-01   1.073e-03    -0.593    -2.969    -2.377     28.35
-   HSO4-           8.607e-09   4.904e-09    -8.065    -8.309    -0.244     42.24
+   SO4-2           2.554e-01   1.073e-03    -0.593    -2.969    -2.376     26.62
+   HSO4-           7.711e-09   4.394e-09    -8.113    -8.357    -0.244     42.24
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
   Anhydrite        -0.07     -4.32   -4.25  CaSO4
-  Aragonite        -0.28     -8.50   -8.22  CaCO3
+  Aragonite        -0.19     -8.41   -8.22  CaCO3
   Arcanite         -2.44     -4.32   -1.88  K2SO4
-  Artinite         -0.28     19.38   19.66  Mg2CO3(OH)2:3H2O
+  Artinite         -0.09     19.57   19.66  Mg2CO3(OH)2:3H2O
   Bischofite       -3.08      1.51    4.59  MgCl2:6H2O
   Bloedite         -1.09     -3.43   -2.35  Na2Mg(SO4)2:4H2O
-  Brucite          -1.62    -12.50  -10.88  Mg(OH)2
-  Burkeite         -6.50     -7.27   -0.77  Na6CO3(SO4)2
-  Calcite           0.00     -8.50   -8.50  CaCO3
+  Brucite          -1.53    -12.41  -10.88  Mg(OH)2
+  Burkeite         -6.41     -7.18   -0.77  Na6CO3(SO4)2
+  Calcite           0.00     -8.41   -8.41  CaCO3
   Carnallite       -2.98      1.45    4.42  KMgCl3:6H2O
   CO2(g)           -3.50     -4.97   -1.47  CO2	 Pressure   0.0 atm, phi 1.000
-  Dolomite          2.56    -14.52  -17.08  CaMg(CO3)2
+  Dolomite          2.75    -14.33  -17.09  CaMg(CO3)2
   Epsomite         -0.98     -2.83   -1.85  MgSO4:7H2O
-  Gaylussite       -5.00    -14.42   -9.42  CaNa2(CO3)2:5H2O
+  Gaylussite       -4.81    -14.23   -9.42  CaNa2(CO3)2:5H2O
   Glaserite        -3.19     -6.99   -3.80  NaK3(SO4)2
   Glauberite        0.00     -5.35   -5.35  Na2Ca(SO4)2
   Goergeyite        3.31    -26.06  -29.37  K2Ca5(SO4)6H2O
@@ -2067,30 +2080,30 @@ S(6)          2.554e-01
   H2O(g)           -1.64     -0.14    1.50  H2O
   Halite            0.00      1.58    1.58  NaCl
   Hexahydrite      -1.12     -2.68   -1.57  MgSO4:6H2O
-  Huntite           4.54     14.79   10.24  CaMg3(CO3)4
+  Huntite           4.92     15.17   10.24  CaMg3(CO3)4
   Kainite          -2.13     -2.33   -0.19  KMgClSO4:3H2O
-  Kalicinite       -5.21    -15.15   -9.94  KHCO3
+  Kalicinite       -5.16    -15.10   -9.94  KHCO3
   Kieserite        -1.71     -1.98   -0.27  MgSO4:H2O
   Labile_S         -0.99     -6.66   -5.67  Na4Ca(SO4)3:2H2O
   Leonhardite      -1.52     -2.40   -0.89  MgSO4:4H2O
   Leonite          -2.74     -6.72   -3.98  K2Mg(SO4)2:4H2O
-  Magnesite         1.81     -6.02   -7.83  MgCO3
+  Magnesite         1.91     -5.93   -7.83  MgCO3
   MgCl2_2H2O      -12.49      2.07   14.56  MgCl2:2H2O
   MgCl2_4H2O       -5.19      1.79    6.98  MgCl2:4H2O
   Mirabilite       -1.20     -2.44   -1.24  Na2SO4:10H2O
-  Misenite        -59.29    -70.10  -10.81  K8H6(SO4)7
-  Nahcolite        -2.76    -13.50  -10.74  NaHCO3
-  Natron           -5.79     -6.62   -0.82  Na2CO3:10H2O
-  Nesquehonite     -1.28     -6.45   -5.17  MgCO3:3H2O
+  Misenite        -59.58    -70.39  -10.81  K8H6(SO4)7
+  Nahcolite        -2.71    -13.45  -10.74  NaHCO3
+  Natron           -5.70     -6.52   -0.82  Na2CO3:10H2O
+  Nesquehonite     -1.18     -6.35   -5.17  MgCO3:3H2O
   Pentahydrite     -1.26     -2.54   -1.28  MgSO4:5H2O
-  Pirssonite       -4.76    -14.00   -9.23  Na2Ca(CO3)2:2H2O
+  Pirssonite       -4.57    -13.80   -9.23  Na2Ca(CO3)2:2H2O
   Polyhalite       -1.34    -15.08  -13.74  K2MgCa2(SO4)4:2H2O
-  Portlandite      -9.79    -14.98   -5.19  Ca(OH)2
+  Portlandite      -9.70    -14.89   -5.19  Ca(OH)2
   Schoenite        -2.68     -7.00   -4.33  K2Mg(SO4)2:6H2O
   Sylvite          -0.96     -0.06    0.90  KCl
   Syngenite        -2.35     -8.78   -6.43  K2Ca(SO4)2:H2O
   Thenardite       -0.73     -1.03   -0.30  Na2SO4
-  Trona            -7.61    -19.00  -11.38  Na3H(CO3)2:2H2O
+  Trona            -7.47    -18.85  -11.38  Na3H(CO3)2:2H2O
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -2122,12 +2135,12 @@ Phase               SI  log IAP  log K(T, P)   Initial       Final       Delta
 
 Anhydrite        -0.06    -4.31     -4.25    0.000e+00           0   0.000e+00
 Bischofite       -2.90     1.69      4.59    0.000e+00           0   0.000e+00
-CO2(g)           -3.50    -4.97     -1.47    1.000e+01   1.000e+01   1.190e-06
-Calcite           0.00    -8.50     -8.50    3.505e-04   3.454e-04  -5.140e-06
+CO2(g)           -3.50    -4.97     -1.47    1.000e+01   1.000e+01   1.326e-06
+Calcite           0.00    -8.41     -8.41    3.446e-04   3.382e-04  -6.361e-06
 Carnallite       -2.67     1.76      4.42    0.000e+00           0   0.000e+00
 Epsomite         -0.81    -2.66     -1.85    0.000e+00           0   0.000e+00
-Glauberite        0.00    -5.35     -5.35    4.237e-03   4.528e-03   2.916e-04
-Gypsum            0.00    -4.60     -4.60    1.025e-03   8.085e-04  -2.166e-04
+Glauberite        0.00    -5.35     -5.35    4.231e-03   4.522e-03   2.908e-04
+Gypsum            0.00    -4.60     -4.60    1.036e-03   8.218e-04  -2.145e-04
 Halite            0.00     1.58      1.58    1.545e-01   1.812e-01   2.664e-02
 Hexahydrite      -0.95    -2.52     -1.57    0.000e+00           0   0.000e+00
 Kieserite        -1.52    -1.78     -0.27    0.000e+00           0   0.000e+00
@@ -2138,86 +2151,87 @@ Polyhalite       -0.87   -14.62    -13.74    0.000e+00           0   0.000e+00
 	Elements           Molality       Moles
 
 	Br                2.431e-02   4.401e-04
-	C                 1.883e-03   3.410e-05
-	Ca                8.778e-03   1.589e-04
+	C                 2.276e-03   4.120e-05
+	Ca                8.780e-03   1.590e-04
 	Cl                6.180e+00   1.119e-01
 	K                 2.740e-01   4.960e-03
 	Mg                1.550e+00   2.807e-02
-	Na                3.544e+00   6.416e-02
-	S                 2.986e-01   5.406e-03
+	Na                3.544e+00   6.417e-02
+	S                 2.985e-01   5.405e-03
 
 ----------------------------Description of solution----------------------------
 
-                                       pH  =   7.323      Charge balance
+                                       pH  =   7.371      Charge balance
                                        pe  =   4.000      Adjusted to redox equilibrium
-      Specific Conductance (�S/cm,  25�C)  = 221228
-                          Density (g/cm�)  =   1.22912
-                               Volume (L)  =   0.02033
+      Specific Conductance (µS/cm,  25°C)  = 222459
+                          Density (g/cm³)  =   1.22975
+                               Volume (L)  =   0.02032
+                        Viscosity (mPa s)  =   2.47250
                         Activity of water  =   0.714
-                 Ionic strength (mol/kgw)  =   8.724e+00
+                 Ionic strength (mol/kgw)  =   8.723e+00
                        Mass of water (kg)  =   1.810e-02
-                 Total alkalinity (eq/kg)  =   3.827e-03
-                       Total CO2 (mol/kg)  =   1.883e-03
-                         Temperature (�C)  =  25.00
+                 Total alkalinity (eq/kg)  =   4.620e-03
+                       Total CO2 (mol/kg)  =   2.276e-03
+                         Temperature (°C)  =  25.00
                   Electrical balance (eq)  =   2.359e-03
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.95
                                Iterations  =  10
                          Gamma iterations  =   4
-                      Osmotic coefficient  =   1.57491
+                      Osmotic coefficient  =   1.57480
                          Density of water  =   0.99704
-                                  Total H  = 2.009900e+00
-                                  Total O  = 1.026675e+00
+                                  Total H  = 2.009846e+00
+                                  Total O  = 1.026666e+00
 
 ----------------------------Distribution of species----------------------------
 
                                                     MacInnes  MacInnes
                                 MacInnes       Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm�/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
-   OH-             1.582e-06   1.521e-07    -5.801    -6.818    -1.017      8.16
-   H+              3.887e-09   4.751e-08    -8.410    -7.323     1.087      0.00
-   H2O             5.551e+01   7.138e-01     1.744    -0.146     0.000     18.07
+   OH-             1.766e-06   1.697e-07    -5.753    -6.770    -1.017      8.16
+   H+              3.483e-09   4.257e-08    -8.458    -7.371     1.087      0.00
+   H2O             5.551e+01   7.139e-01     1.744    -0.146     0.000     18.07
 Br            2.431e-02
    Br-             2.431e-02   2.628e-02    -1.614    -1.580     0.034     26.41
-C(4)          1.883e-03
-   MgCO3           1.249e-03   1.249e-03    -2.903    -2.903     0.000    -17.09
-   HCO3-           5.316e-04   7.365e-05    -3.274    -4.133    -0.858     41.94
-   CO3-2           9.940e-05   7.097e-08    -4.003    -7.149    -3.146     12.20
+C(4)          2.276e-03
+   MgCO3           1.555e-03   1.555e-03    -2.808    -2.808     0.000    -17.09
+   HCO3-           5.932e-04   8.221e-05    -3.227    -4.085    -0.858     35.43
+   CO3-2           1.238e-04   8.843e-08    -3.907    -7.053    -3.146     11.87
    CO2             3.348e-06   1.076e-05    -5.475    -4.968     0.507     34.43
-Ca            8.778e-03
-   Ca+2            8.778e-03   4.441e-02    -2.057    -1.353     0.704    -13.24
+Ca            8.780e-03
+   Ca+2            8.780e-03   4.441e-02    -2.057    -1.353     0.704    -13.24
 Cl            6.180e+00
    Cl-             6.180e+00   4.219e+00     0.791     0.625    -0.166     20.45
 K             2.740e-01
-   K+              2.740e-01   2.772e-01    -0.562    -0.557     0.005     13.31
+   K+              2.740e-01   2.771e-01    -0.562    -0.557     0.005     13.31
 Mg            1.550e+00
-   Mg+2            1.549e+00   2.077e+01     0.190     1.317     1.127    -16.60
-   MgCO3           1.249e-03   1.249e-03    -2.903    -2.903     0.000    -17.09
-   MgOH+           5.975e-04   4.844e-04    -3.224    -3.315    -0.091     (0)  
+   Mg+2            1.548e+00   2.076e+01     0.190     1.317     1.127    -16.60
+   MgCO3           1.555e-03   1.555e-03    -2.808    -2.808     0.000    -17.09
+   MgOH+           6.667e-04   5.404e-04    -3.176    -3.267    -0.091     (0)  
 Na            3.544e+00
-   Na+             3.544e+00   9.044e+00     0.549     0.956     0.407      1.80
-S(6)          2.986e-01
-   SO4-2           2.986e-01   1.109e-03    -0.525    -2.955    -2.430     28.77
-   HSO4-           7.779e-09   5.018e-09    -8.109    -8.299    -0.190     42.28
+   Na+             3.544e+00   9.044e+00     0.550     0.956     0.407      1.80
+S(6)          2.985e-01
+   SO4-2           2.985e-01   1.109e-03    -0.525    -2.955    -2.430     26.96
+   HSO4-           6.970e-09   4.496e-09    -8.157    -8.347    -0.190     42.28
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
   Anhydrite        -0.06     -4.31   -4.25  CaSO4
-  Aragonite        -0.28     -8.50   -8.22  CaCO3
+  Aragonite        -0.19     -8.41   -8.22  CaCO3
   Arcanite         -2.19     -4.07   -1.88  K2SO4
-  Artinite          0.08     19.74   19.66  Mg2CO3(OH)2:3H2O
+  Artinite          0.27     19.93   19.66  Mg2CO3(OH)2:3H2O
   Bischofite       -2.90      1.69    4.59  MgCl2:6H2O
   Bloedite         -0.92     -3.27   -2.35  Na2Mg(SO4)2:4H2O
-  Brucite          -1.44    -12.32  -10.88  Mg(OH)2
-  Burkeite         -6.55     -7.32   -0.77  Na6CO3(SO4)2
-  Calcite           0.00     -8.50   -8.50  CaCO3
+  Brucite          -1.34    -12.22  -10.88  Mg(OH)2
+  Burkeite         -6.45     -7.23   -0.77  Na6CO3(SO4)2
+  Calcite           0.00     -8.41   -8.41  CaCO3
   Carnallite       -2.67      1.76    4.42  KMgCl3:6H2O
   CO2(g)           -3.50     -4.97   -1.47  CO2	 Pressure   0.0 atm, phi 1.000
-  Dolomite          2.75    -14.33  -17.08  CaMg(CO3)2
+  Dolomite          2.94    -14.14  -17.09  CaMg(CO3)2
   Epsomite         -0.81     -2.66   -1.85  MgSO4:7H2O
-  Gaylussite       -5.05    -14.47   -9.42  CaNa2(CO3)2:5H2O
+  Gaylussite       -4.86    -14.28   -9.42  CaNa2(CO3)2:5H2O
   Glaserite        -2.82     -6.63   -3.80  NaK3(SO4)2
   Glauberite        0.00     -5.35   -5.35  Na2Ca(SO4)2
   Goergeyite        3.61    -25.75  -29.37  K2Ca5(SO4)6H2O
@@ -2225,30 +2239,30 @@ S(6)          2.986e-01
   H2O(g)           -1.65     -0.15    1.50  H2O
   Halite            0.00      1.58    1.58  NaCl
   Hexahydrite      -0.95     -2.52   -1.57  MgSO4:6H2O
-  Huntite           5.12     15.36   10.24  CaMg3(CO3)4
+  Huntite           5.50     15.74   10.24  CaMg3(CO3)4
   Kainite          -1.82     -2.01   -0.19  KMgClSO4:3H2O
-  Kalicinite       -5.09    -15.03   -9.94  KHCO3
+  Kalicinite       -5.04    -14.98   -9.94  KHCO3
   Kieserite        -1.52     -1.78   -0.27  MgSO4:H2O
   Labile_S         -1.01     -6.69   -5.67  Na4Ca(SO4)3:2H2O
   Leonhardite      -1.34     -2.22   -0.89  MgSO4:4H2O
   Leonite          -2.31     -6.29   -3.98  K2Mg(SO4)2:4H2O
-  Magnesite         2.00     -5.83   -7.83  MgCO3
-  MgCl2_2H2O      -12.28      2.28   14.56  MgCl2:2H2O
+  Magnesite         2.10     -5.74   -7.83  MgCO3
+  MgCl2_2H2O      -12.28      2.27   14.56  MgCl2:2H2O
   MgCl2_4H2O       -5.00      1.98    6.98  MgCl2:4H2O
   Mirabilite       -1.27     -2.51   -1.24  Na2SO4:10H2O
-  Misenite        -58.28    -69.08  -10.81  K8H6(SO4)7
-  Nahcolite        -2.77    -13.52  -10.74  NaHCO3
-  Natron           -5.88     -6.70   -0.82  Na2CO3:10H2O
-  Nesquehonite     -1.10     -6.27   -5.17  MgCO3:3H2O
-  Pentahydrite     -1.08     -2.37   -1.28  MgSO4:5H2O
-  Pirssonite       -4.80    -14.03   -9.23  Na2Ca(CO3)2:2H2O
+  Misenite        -58.56    -69.37  -10.81  K8H6(SO4)7
+  Nahcolite        -2.73    -13.47  -10.74  NaHCO3
+  Natron           -5.78     -6.60   -0.82  Na2CO3:10H2O
+  Nesquehonite     -1.01     -6.18   -5.17  MgCO3:3H2O
+  Pentahydrite     -1.09     -2.37   -1.28  MgSO4:5H2O
+  Pirssonite       -4.61    -13.84   -9.23  Na2Ca(CO3)2:2H2O
   Polyhalite       -0.87    -14.62  -13.74  K2MgCa2(SO4)4:2H2O
-  Portlandite      -9.80    -14.99   -5.19  Ca(OH)2
+  Portlandite      -9.70    -14.89   -5.19  Ca(OH)2
   Schoenite        -2.26     -6.59   -4.33  K2Mg(SO4)2:6H2O
   Sylvite          -0.83      0.07    0.90  KCl
   Syngenite        -2.09     -8.52   -6.43  K2Ca(SO4)2:H2O
   Thenardite       -0.74     -1.04   -0.30  Na2SO4
-  Trona            -7.66    -19.04  -11.38  Na3H(CO3)2:2H2O
+  Trona            -7.52    -18.90  -11.38  Na3H(CO3)2:2H2O
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -2280,12 +2294,12 @@ Phase               SI  log IAP  log K(T, P)   Initial       Final       Delta
 
 Anhydrite        -0.04    -4.29     -4.25    0.000e+00           0   0.000e+00
 Bischofite       -2.72     1.87      4.59    0.000e+00           0   0.000e+00
-CO2(g)           -3.50    -4.97     -1.47    1.000e+01   1.000e+01   1.162e-06
-Calcite           0.00    -8.50     -8.50    3.454e-04   3.374e-04  -7.976e-06
+CO2(g)           -3.50    -4.97     -1.47    1.000e+01   1.000e+01   1.294e-06
+Calcite           0.00    -8.41     -8.41    3.382e-04   3.284e-04  -9.817e-06
 Carnallite       -2.36     2.06      4.42    0.000e+00           0   0.000e+00
 Epsomite         -0.66    -2.51     -1.85    0.000e+00           0   0.000e+00
-Glauberite        0.00    -5.35     -5.35    4.528e-03   4.559e-03   3.078e-05
-Gypsum            0.00    -4.60     -4.60    8.085e-04   8.332e-04   2.465e-05
+Glauberite        0.00    -5.35     -5.35    4.522e-03   4.552e-03   2.955e-05
+Gypsum            0.00    -4.60     -4.60    8.218e-04   8.495e-04   2.772e-05
 Halite            0.00     1.58      1.58    1.812e-01   1.998e-01   1.864e-02
 Hexahydrite      -0.78    -2.35     -1.57    0.000e+00           0   0.000e+00
 Kieserite        -1.32    -1.58     -0.27    0.000e+00           0   0.000e+00
@@ -2296,86 +2310,87 @@ Polyhalite       -0.42   -14.16    -13.74    0.000e+00           0   0.000e+00
 	Elements           Molality       Moles
 
 	Br                2.947e-02   4.401e-04
-	C                 2.740e-03   4.091e-05
-	Ca                7.465e-03   1.115e-04
-	Cl                6.245e+00   9.326e-02
-	K                 3.321e-01   4.960e-03
+	C                 3.330e-03   4.972e-05
+	Ca                7.467e-03   1.115e-04
+	Cl                6.245e+00   9.325e-02
+	K                 3.322e-01   4.960e-03
 	Mg                1.880e+00   2.807e-02
-	Na                3.044e+00   4.545e-02
-	S                 3.562e-01   5.319e-03
+	Na                3.045e+00   4.546e-02
+	S                 3.561e-01   5.318e-03
 
 ----------------------------Description of solution----------------------------
 
-                                       pH  =   7.328      Charge balance
+                                       pH  =   7.375      Charge balance
                                        pe  =   4.000      Adjusted to redox equilibrium
-      Specific Conductance (�S/cm,  25�C)  = 212314
-                          Density (g/cm�)  =   1.23648
-                               Volume (L)  =   0.01675
+      Specific Conductance (µS/cm,  25°C)  = 213703
+                          Density (g/cm³)  =   1.23728
+                               Volume (L)  =   0.01674
+                        Viscosity (mPa s)  =   2.71674
                         Activity of water  =   0.702
                  Ionic strength (mol/kgw)  =   9.307e+00
                        Mass of water (kg)  =   1.493e-02
-                 Total alkalinity (eq/kg)  =   5.709e-03
-                       Total CO2 (mol/kg)  =   2.740e-03
-                         Temperature (�C)  =  25.00
+                 Total alkalinity (eq/kg)  =   6.916e-03
+                       Total CO2 (mol/kg)  =   3.330e-03
+                         Temperature (°C)  =  25.00
                   Electrical balance (eq)  =   2.359e-03
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   1.12
                                Iterations  =  10
                          Gamma iterations  =   4
-                      Osmotic coefficient  =   1.65205
+                      Osmotic coefficient  =   1.65187
                          Density of water  =   0.99704
-                                  Total H  = 1.657801e+00
-                                  Total O  = 8.503029e-01
+                                  Total H  = 1.657736e+00
+                                  Total O  = 8.502905e-01
 
 ----------------------------Distribution of species----------------------------
 
                                                     MacInnes  MacInnes
                                 MacInnes       Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm�/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
-   OH-             2.020e-06   1.510e-07    -5.695    -6.821    -1.126      8.89
-   H+              3.328e-09   4.704e-08    -8.478    -7.328     1.150      0.00
+   OH-             2.254e-06   1.686e-07    -5.647    -6.773    -1.126      8.89
+   H+              2.982e-09   4.214e-08    -8.525    -7.375     1.150      0.00
    H2O             5.551e+01   7.019e-01     1.744    -0.154     0.000     18.07
 Br            2.947e-02
    Br-             2.947e-02   3.381e-02    -1.531    -1.471     0.060     26.44
-C(4)          2.740e-03
-   MgCO3           1.953e-03   1.953e-03    -2.709    -2.709     0.000    -17.09
-   HCO3-           6.205e-04   7.314e-05    -3.207    -4.136    -0.929     42.99
-   CO3-2           1.629e-04   7.119e-08    -3.788    -7.148    -3.360     12.89
-   CO2             3.190e-06   1.076e-05    -5.496    -4.968     0.528     34.43
-Ca            7.465e-03
-   Ca+2            7.465e-03   4.427e-02    -2.127    -1.354     0.773    -13.02
+C(4)          3.330e-03
+   MgCO3           2.432e-03   2.432e-03    -2.614    -2.614     0.000    -17.09
+   HCO3-           6.924e-04   8.164e-05    -3.160    -4.088    -0.928     35.90
+   CO3-2           2.028e-04   8.870e-08    -3.693    -7.052    -3.359     12.52
+   CO2             3.191e-06   1.076e-05    -5.496    -4.968     0.528     34.43
+Ca            7.467e-03
+   Ca+2            7.467e-03   4.427e-02    -2.127    -1.354     0.773    -13.02
 Cl            6.245e+00
    Cl-             6.245e+00   4.371e+00     0.796     0.641    -0.155     20.52
-K             3.321e-01
-   K+              3.321e-01   3.554e-01    -0.479    -0.449     0.029     13.56
+K             3.322e-01
+   K+              3.322e-01   3.554e-01    -0.479    -0.449     0.029     13.56
 Mg            1.880e+00
-   Mg+2            1.877e+00   3.237e+01     0.273     1.510     1.237    -16.35
-   MgCO3           1.953e-03   1.953e-03    -2.709    -2.709     0.000    -17.09
-   MgOH+           8.542e-04   7.498e-04    -3.068    -3.125    -0.057     (0)  
-Na            3.044e+00
-   Na+             3.044e+00   8.729e+00     0.483     0.941     0.458      1.91
-S(6)          3.562e-01
-   SO4-2           3.562e-01   1.150e-03    -0.448    -2.939    -2.491     29.24
-   HSO4-           7.047e-09   5.155e-09    -8.152    -8.288    -0.136     42.32
+   Mg+2            1.876e+00   3.235e+01     0.273     1.510     1.237    -16.35
+   MgCO3           2.432e-03   2.432e-03    -2.614    -2.614     0.000    -17.09
+   MgOH+           9.530e-04   8.364e-04    -3.021    -3.078    -0.057     (0)  
+Na            3.045e+00
+   Na+             3.045e+00   8.730e+00     0.484     0.941     0.457      1.91
+S(6)          3.561e-01
+   SO4-2           3.561e-01   1.150e-03    -0.448    -2.939    -2.491     27.32
+   HSO4-           6.314e-09   4.618e-09    -8.200    -8.336    -0.136     42.32
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
   Anhydrite        -0.04     -4.29   -4.25  CaSO4
-  Aragonite        -0.28     -8.50   -8.22  CaCO3
+  Aragonite        -0.19     -8.41   -8.22  CaCO3
   Arcanite         -1.96     -3.84   -1.88  K2SO4
-  Artinite          0.44     20.10   19.66  Mg2CO3(OH)2:3H2O
+  Artinite          0.63     20.29   19.66  Mg2CO3(OH)2:3H2O
   Bischofite       -2.72      1.87    4.59  MgCl2:6H2O
   Bloedite         -0.75     -3.10   -2.35  Na2Mg(SO4)2:4H2O
-  Brucite          -1.25    -12.13  -10.88  Mg(OH)2
-  Burkeite         -6.61     -7.38   -0.77  Na6CO3(SO4)2
-  Calcite           0.00     -8.50   -8.50  CaCO3
+  Brucite          -1.16    -12.04  -10.88  Mg(OH)2
+  Burkeite         -6.51     -7.28   -0.77  Na6CO3(SO4)2
+  Calcite           0.00     -8.41   -8.41  CaCO3
   Carnallite       -2.36      2.06    4.42  KMgCl3:6H2O
   CO2(g)           -3.50     -4.97   -1.47  CO2	 Pressure   0.0 atm, phi 1.000
-  Dolomite          2.94    -14.14  -17.08  CaMg(CO3)2
+  Dolomite          3.14    -13.95  -17.09  CaMg(CO3)2
   Epsomite         -0.66     -2.51   -1.85  MgSO4:7H2O
-  Gaylussite       -5.11    -14.54   -9.42  CaNa2(CO3)2:5H2O
+  Gaylussite       -4.92    -14.34   -9.42  CaNa2(CO3)2:5H2O
   Glaserite        -2.48     -6.29   -3.80  NaK3(SO4)2
   Glauberite        0.00     -5.35   -5.35  Na2Ca(SO4)2
   Goergeyite        3.91    -25.46  -29.37  K2Ca5(SO4)6H2O
@@ -2383,30 +2398,30 @@ S(6)          3.562e-01
   H2O(g)           -1.66     -0.15    1.50  H2O
   Halite            0.00      1.58    1.58  NaCl
   Hexahydrite      -0.78     -2.35   -1.57  MgSO4:6H2O
-  Huntite           5.70     15.94   10.24  CaMg3(CO3)4
+  Huntite           6.08     16.32   10.24  CaMg3(CO3)4
   Kainite          -1.51     -1.70   -0.19  KMgClSO4:3H2O
-  Kalicinite       -4.98    -14.92   -9.94  KHCO3
+  Kalicinite       -4.94    -14.88   -9.94  KHCO3
   Kieserite        -1.32     -1.58   -0.27  MgSO4:H2O
   Labile_S         -1.04     -6.71   -5.67  Na4Ca(SO4)3:2H2O
   Leonhardite      -1.16     -2.04   -0.89  MgSO4:4H2O
   Leonite          -1.90     -5.88   -3.98  K2Mg(SO4)2:4H2O
-  Magnesite         2.20     -5.64   -7.83  MgCO3
+  Magnesite         2.29     -5.54   -7.83  MgCO3
   MgCl2_2H2O      -12.07      2.48   14.56  MgCl2:2H2O
   MgCl2_4H2O       -4.80      2.18    6.98  MgCl2:4H2O
   Mirabilite       -1.35     -2.59   -1.24  Na2SO4:10H2O
-  Misenite        -57.33    -68.13  -10.81  K8H6(SO4)7
-  Nahcolite        -2.79    -13.53  -10.74  NaHCO3
-  Natron           -5.98     -6.80   -0.82  Na2CO3:10H2O
-  Nesquehonite     -0.93     -6.10   -5.17  MgCO3:3H2O
+  Misenite        -57.61    -68.42  -10.81  K8H6(SO4)7
+  Nahcolite        -2.74    -13.49  -10.74  NaHCO3
+  Natron           -5.88     -6.71   -0.82  Na2CO3:10H2O
+  Nesquehonite     -0.84     -6.00   -5.17  MgCO3:3H2O
   Pentahydrite     -0.91     -2.20   -1.28  MgSO4:5H2O
-  Pirssonite       -4.84    -14.07   -9.23  Na2Ca(CO3)2:2H2O
+  Pirssonite       -4.65    -13.88   -9.23  Na2Ca(CO3)2:2H2O
   Polyhalite       -0.42    -14.16  -13.74  K2MgCa2(SO4)4:2H2O
-  Portlandite      -9.81    -15.00   -5.19  Ca(OH)2
+  Portlandite      -9.71    -14.90   -5.19  Ca(OH)2
   Schoenite        -1.86     -6.19   -4.33  K2Mg(SO4)2:6H2O
   Sylvite          -0.71      0.19    0.90  KCl
   Syngenite        -1.85     -8.28   -6.43  K2Ca(SO4)2:H2O
   Thenardite       -0.76     -1.06   -0.30  Na2SO4
-  Trona            -7.72    -19.11  -11.38  Na3H(CO3)2:2H2O
+  Trona            -7.58    -18.96  -11.38  Na3H(CO3)2:2H2O
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -2438,13 +2453,13 @@ Phase               SI  log IAP  log K(T, P)   Initial       Final       Delta
 
 Anhydrite        -0.04    -4.29     -4.25    0.000e+00           0   0.000e+00
 Bischofite       -2.66     1.93      4.59    0.000e+00           0   0.000e+00
-CO2(g)           -3.50    -4.97     -1.47    1.000e+01   1.000e+01   4.313e-07
-Calcite           0.00    -8.50     -8.50    3.374e-04   3.337e-04  -3.734e-06
+CO2(g)           -3.50    -4.97     -1.47    1.000e+01   1.000e+01   4.803e-07
+Calcite           0.00    -8.41     -8.41    3.284e-04   3.238e-04  -4.588e-06
 Carnallite       -2.26     2.17      4.42    0.000e+00           0   0.000e+00
 Epsomite         -0.60    -2.45     -1.85    0.000e+00           0   0.000e+00
-Glauberite        0.00    -5.35     -5.35    4.559e-03   4.516e-03  -4.299e-05
-Gypsum            0.00    -4.60     -4.60    8.332e-04   8.929e-04   5.973e-05
-Halite            0.00     1.58      1.58    1.998e-01   2.051e-01   5.273e-03
+Glauberite        0.00    -5.35     -5.35    4.552e-03   4.508e-03  -4.353e-05
+Gypsum            0.00    -4.60     -4.60    8.495e-04   9.107e-04   6.112e-05
+Halite            0.00     1.58      1.58    1.998e-01   2.051e-01   5.274e-03
 Hexahydrite      -0.73    -2.29     -1.57    0.000e+00           0   0.000e+00
 Kieserite        -1.24    -1.51     -0.27    0.000e+00           0   0.000e+00
 Polyhalite       -0.26   -14.00    -13.74    0.000e+00           0   0.000e+00
@@ -2454,86 +2469,87 @@ Polyhalite       -0.26   -14.00    -13.74    0.000e+00           0   0.000e+00
 	Elements           Molality       Moles
 
 	Br                3.137e-02   4.401e-04
-	C                 3.151e-03   4.421e-05
-	Ca                7.018e-03   9.847e-05
+	C                 3.837e-03   5.383e-05
+	Ca                7.021e-03   9.850e-05
 	Cl                6.271e+00   8.798e-02
 	K                 3.535e-01   4.960e-03
 	Mg                2.001e+00   2.807e-02
-	Na                2.870e+00   4.027e-02
-	S                 3.810e-01   5.346e-03
+	Na                2.871e+00   4.028e-02
+	S                 3.809e-01   5.344e-03
 
 ----------------------------Description of solution----------------------------
 
-                                       pH  =   7.329      Charge balance
+                                       pH  =   7.377      Charge balance
                                        pe  =   4.000      Adjusted to redox equilibrium
-      Specific Conductance (�S/cm,  25�C)  = 209114
-                          Density (g/cm�)  =   1.23953
-                               Volume (L)  =   0.01574
+      Specific Conductance (µS/cm,  25°C)  = 210567
+                          Density (g/cm³)  =   1.24041
+                               Volume (L)  =   0.01573
+                        Viscosity (mPa s)  =   2.82291
                         Activity of water  =   0.697
-                 Ionic strength (mol/kgw)  =   9.535e+00
+                 Ionic strength (mol/kgw)  =   9.534e+00
                        Mass of water (kg)  =   1.403e-02
-                 Total alkalinity (eq/kg)  =   6.608e-03
-                       Total CO2 (mol/kg)  =   3.151e-03
-                         Temperature (�C)  =  25.00
+                 Total alkalinity (eq/kg)  =   8.016e-03
+                       Total CO2 (mol/kg)  =   3.837e-03
+                         Temperature (°C)  =  25.00
                   Electrical balance (eq)  =   2.359e-03
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   1.18
-                               Iterations  =   8
-                         Gamma iterations  =   3
-                      Osmotic coefficient  =   1.68161
+                               Iterations  =  32
+                         Gamma iterations  =   6
+                      Osmotic coefficient  =   1.68139
                          Density of water  =   0.99704
-                                  Total H  = 1.557562e+00
-                                  Total O  = 8.002988e-01
+                                  Total H  = 1.557491e+00
+                                  Total O  = 8.002848e-01
 
 ----------------------------Distribution of species----------------------------
 
                                                     MacInnes  MacInnes
                                 MacInnes       Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm�/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
-   OH-             2.206e-06   1.505e-07    -5.656    -6.822    -1.166      9.17
-   H+              3.129e-09   4.687e-08    -8.505    -7.329     1.176      0.00
+   OH-             2.461e-06   1.680e-07    -5.609    -6.775    -1.166      9.17
+   H+              2.804e-09   4.199e-08    -8.552    -7.377     1.175      0.00
    H2O             5.551e+01   6.970e-01     1.744    -0.157     0.000     18.07
 Br            3.137e-02
    Br-             3.137e-02   3.679e-02    -1.503    -1.434     0.069     26.45
-C(4)          3.151e-03
-   MgCO3           2.294e-03   2.294e-03    -2.639    -2.639     0.000    -17.09
-   HCO3-           6.595e-04   7.289e-05    -3.181    -4.137    -0.957     43.39
-   CO3-2           1.944e-04   7.120e-08    -3.711    -7.147    -3.436     13.15
+C(4)          3.837e-03
+   MgCO3           2.856e-03   2.856e-03    -2.544    -2.544     0.000    -17.09
+   HCO3-           7.360e-04   8.136e-05    -3.133    -4.090    -0.956     36.08
+   CO3-2           2.420e-04   8.872e-08    -3.616    -7.052    -3.436     12.76
    CO2             3.128e-06   1.076e-05    -5.505    -4.968     0.537     34.43
-Ca            7.018e-03
-   Ca+2            7.018e-03   4.426e-02    -2.154    -1.354     0.800    -12.93
+Ca            7.021e-03
+   Ca+2            7.021e-03   4.427e-02    -2.154    -1.354     0.800    -12.93
 Cl            6.271e+00
    Cl-             6.271e+00   4.433e+00     0.797     0.647    -0.151     20.54
 K             3.535e-01
    K+              3.535e-01   3.865e-01    -0.452    -0.413     0.039     13.66
 Mg            2.001e+00
-   Mg+2            1.997e+00   3.802e+01     0.300     1.580     1.280    -16.26
-   MgCO3           2.294e-03   2.294e-03    -2.639    -2.639     0.000    -17.09
-   MgOH+           9.692e-04   8.777e-04    -3.014    -3.057    -0.043     (0)  
-Na            2.870e+00
-   Na+             2.870e+00   8.608e+00     0.458     0.935     0.477      1.95
-S(6)          3.810e-01
-   SO4-2           3.810e-01   1.167e-03    -0.419    -2.933    -2.514     29.42
-   HSO4-           6.812e-09   5.210e-09    -8.167    -8.283    -0.116     42.34
+   Mg+2            1.997e+00   3.799e+01     0.300     1.580     1.279    -16.26
+   MgCO3           2.856e-03   2.856e-03    -2.544    -2.544     0.000    -17.09
+   MgOH+           1.081e-03   9.789e-04    -2.966    -3.009    -0.043     (0)  
+Na            2.871e+00
+   Na+             2.871e+00   8.608e+00     0.458     0.935     0.477      1.95
+S(6)          3.809e-01
+   SO4-2           3.809e-01   1.167e-03    -0.419    -2.933    -2.514     27.46
+   HSO4-           6.104e-09   4.667e-09    -8.214    -8.331    -0.117     42.34
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
   Anhydrite        -0.04     -4.29   -4.25  CaSO4
-  Aragonite        -0.28     -8.50   -8.22  CaCO3
+  Aragonite        -0.19     -8.41   -8.22  CaCO3
   Arcanite         -1.88     -3.76   -1.88  K2SO4
-  Artinite          0.57     20.23   19.66  Mg2CO3(OH)2:3H2O
+  Artinite          0.76     20.42   19.66  Mg2CO3(OH)2:3H2O
   Bischofite       -2.66      1.93    4.59  MgCl2:6H2O
   Bloedite         -0.70     -3.04   -2.35  Na2Mg(SO4)2:4H2O
-  Brucite          -1.18    -12.06  -10.88  Mg(OH)2
-  Burkeite         -6.63     -7.40   -0.77  Na6CO3(SO4)2
-  Calcite           0.00     -8.50   -8.50  CaCO3
+  Brucite          -1.09    -11.97  -10.88  Mg(OH)2
+  Burkeite         -6.54     -7.31   -0.77  Na6CO3(SO4)2
+  Calcite           0.00     -8.41   -8.41  CaCO3
   Carnallite       -2.26      2.17    4.42  KMgCl3:6H2O
   CO2(g)           -3.50     -4.97   -1.47  CO2	 Pressure   0.0 atm, phi 1.000
-  Dolomite          3.01    -14.07  -17.08  CaMg(CO3)2
+  Dolomite          3.21    -13.88  -17.09  CaMg(CO3)2
   Epsomite         -0.60     -2.45   -1.85  MgSO4:7H2O
-  Gaylussite       -5.14    -14.56   -9.42  CaNa2(CO3)2:5H2O
+  Gaylussite       -4.95    -14.37   -9.42  CaNa2(CO3)2:5H2O
   Glaserite        -2.37     -6.17   -3.80  NaK3(SO4)2
   Glauberite        0.00     -5.35   -5.35  Na2Ca(SO4)2
   Goergeyite        4.02    -25.35  -29.37  K2Ca5(SO4)6H2O
@@ -2541,30 +2557,30 @@ S(6)          3.810e-01
   H2O(g)           -1.66     -0.16    1.50  H2O
   Halite            0.00      1.58    1.58  NaCl
   Hexahydrite      -0.73     -2.29   -1.57  MgSO4:6H2O
-  Huntite           5.91     16.15   10.24  CaMg3(CO3)4
+  Huntite           6.29     16.53   10.24  CaMg3(CO3)4
   Kainite          -1.40     -1.59   -0.19  KMgClSO4:3H2O
-  Kalicinite       -4.95    -14.89   -9.94  KHCO3
+  Kalicinite       -4.90    -14.84   -9.94  KHCO3
   Kieserite        -1.24     -1.51   -0.27  MgSO4:H2O
-  Labile_S         -1.06     -6.73   -5.67  Na4Ca(SO4)3:2H2O
+  Labile_S         -1.05     -6.73   -5.67  Na4Ca(SO4)3:2H2O
   Leonhardite      -1.09     -1.98   -0.89  MgSO4:4H2O
   Leonite          -1.76     -5.74   -3.98  K2Mg(SO4)2:4H2O
-  Magnesite         2.27     -5.57   -7.83  MgCO3
+  Magnesite         2.36     -5.47   -7.83  MgCO3
   MgCl2_2H2O      -12.00      2.56   14.56  MgCl2:2H2O
   MgCl2_4H2O       -4.73      2.25    6.98  MgCl2:4H2O
   Mirabilite       -1.39     -2.63   -1.24  Na2SO4:10H2O
-  Misenite        -57.00    -67.81  -10.81  K8H6(SO4)7
-  Nahcolite        -2.80    -13.54  -10.74  NaHCO3
-  Natron           -6.02     -6.85   -0.82  Na2CO3:10H2O
-  Nesquehonite     -0.87     -6.04   -5.17  MgCO3:3H2O
+  Misenite        -57.29    -68.10  -10.81  K8H6(SO4)7
+  Nahcolite        -2.75    -13.49  -10.74  NaHCO3
+  Natron           -5.92     -6.75   -0.82  Na2CO3:10H2O
+  Nesquehonite     -0.78     -5.94   -5.17  MgCO3:3H2O
   Pentahydrite     -0.85     -2.14   -1.28  MgSO4:5H2O
-  Pirssonite       -4.86    -14.09   -9.23  Na2Ca(CO3)2:2H2O
+  Pirssonite       -4.67    -13.90   -9.23  Na2Ca(CO3)2:2H2O
   Polyhalite       -0.26    -14.00  -13.74  K2MgCa2(SO4)4:2H2O
-  Portlandite      -9.81    -15.00   -5.19  Ca(OH)2
+  Portlandite      -9.71    -14.90   -5.19  Ca(OH)2
   Schoenite        -1.72     -6.05   -4.33  K2Mg(SO4)2:6H2O
   Sylvite          -0.67      0.23    0.90  KCl
   Syngenite        -1.77     -8.20   -6.43  K2Ca(SO4)2:H2O
   Thenardite       -0.76     -1.06   -0.30  Na2SO4
-  Trona            -7.75    -19.13  -11.38  Na3H(CO3)2:2H2O
+  Trona            -7.61    -18.99  -11.38  Na3H(CO3)2:2H2O
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -2596,102 +2612,103 @@ Phase               SI  log IAP  log K(T, P)   Initial       Final       Delta
 
 Anhydrite        -0.03    -4.28     -4.25    0.000e+00           0   0.000e+00
 Bischofite       -2.59     2.00      4.59    0.000e+00           0   0.000e+00
-CO2(g)           -3.50    -4.97     -1.47    1.000e+01   1.000e+01   5.063e-07
-Calcite           0.00    -8.50     -8.50    3.337e-04   3.288e-04  -4.891e-06
-Carnallite       -2.14     2.29      4.42    0.000e+00           0   0.000e+00
+CO2(g)           -3.50    -4.97     -1.47    1.000e+01   1.000e+01   5.638e-07
+Calcite           0.00    -8.41     -8.41    3.238e-04   3.178e-04  -6.007e-06
+Carnallite       -2.14     2.28      4.42    0.000e+00           0   0.000e+00
 Epsomite         -0.54    -2.39     -1.85    0.000e+00           0   0.000e+00
-Glauberite        0.00    -5.35     -5.35    4.516e-03   4.436e-03  -7.966e-05
-Gypsum            0.00    -4.60     -4.60    8.929e-04   9.902e-04   9.726e-05
-Halite            0.00     1.58      1.58    2.051e-01   2.103e-01   5.263e-03
+Glauberite        0.00    -5.35     -5.35    4.508e-03   4.428e-03  -8.034e-05
+Gypsum            0.00    -4.60     -4.60    9.107e-04   1.010e-03   9.904e-05
+Halite            0.00     1.58      1.58    2.051e-01   2.103e-01   5.264e-03
 Hexahydrite      -0.66    -2.23     -1.57    0.000e+00           0   0.000e+00
 Kieserite        -1.16    -1.43     -0.27    0.000e+00           0   0.000e+00
-Polyhalite       -0.07   -13.82    -13.74    0.000e+00           0   0.000e+00
+Polyhalite       -0.08   -13.82    -13.74    0.000e+00           0   0.000e+00
 
 -----------------------------Solution composition------------------------------
 
 	Elements           Molality       Moles
 
 	Br                3.353e-02   4.401e-04
-	C                 3.703e-03   4.860e-05
-	Ca                6.534e-03   8.577e-05
-	Cl                6.302e+00   8.272e-02
+	C                 4.516e-03   5.928e-05
+	Ca                6.537e-03   8.580e-05
+	Cl                6.302e+00   8.271e-02
 	K                 3.779e-01   4.960e-03
 	Mg                2.139e+00   2.807e-02
-	Na                2.679e+00   3.516e-02
-	S                 4.120e-01   5.408e-03
+	Na                2.680e+00   3.517e-02
+	S                 4.118e-01   5.405e-03
 
 ----------------------------Description of solution----------------------------
 
-                                       pH  =   7.331      Charge balance
+                                       pH  =   7.379      Charge balance
                                        pe  =   4.000      Adjusted to redox equilibrium
-      Specific Conductance (�S/cm,  25�C)  = 205505
-                          Density (g/cm�)  =   1.24323
-                               Volume (L)  =   0.01472
+      Specific Conductance (µS/cm,  25°C)  = 207036
+                          Density (g/cm³)  =   1.24421
+                               Volume (L)  =   0.01471
+                        Viscosity (mPa s)  =   2.95651
                         Activity of water  =   0.691
-                 Ionic strength (mol/kgw)  =   9.804e+00
+                 Ionic strength (mol/kgw)  =   9.803e+00
                        Mass of water (kg)  =   1.313e-02
-                 Total alkalinity (eq/kg)  =   7.809e-03
-                       Total CO2 (mol/kg)  =   3.703e-03
-                         Temperature (�C)  =  25.00
+                 Total alkalinity (eq/kg)  =   9.483e-03
+                       Total CO2 (mol/kg)  =   4.516e-03
+                         Temperature (°C)  =  25.00
                   Electrical balance (eq)  =   2.359e-03
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   1.24
                                Iterations  =   9
                          Gamma iterations  =   3
-                      Osmotic coefficient  =   1.71603
+                      Osmotic coefficient  =   1.71576
                          Density of water  =   0.99704
-                                  Total H  = 1.457173e+00
-                                  Total O  = 7.503662e-01
+                                  Total H  = 1.457095e+00
+                                  Total O  = 7.503501e-01
 
 ----------------------------Distribution of species----------------------------
 
                                                     MacInnes  MacInnes
                                 MacInnes       Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm�/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
-   OH-             2.435e-06   1.498e-07    -5.613    -6.824    -1.211      9.50
-   H+              2.908e-09   4.669e-08    -8.536    -7.331     1.206      0.00
+   OH-             2.717e-06   1.672e-07    -5.566    -6.777    -1.211      9.50
+   H+              2.606e-09   4.183e-08    -8.584    -7.379     1.205      0.00
    H2O             5.551e+01   6.911e-01     1.744    -0.160     0.000     18.07
 Br            3.353e-02
    Br-             3.353e-02   4.033e-02    -1.475    -1.394     0.080     26.46
-C(4)          3.703e-03
-   MgCO3           2.753e-03   2.753e-03    -2.560    -2.560     0.000    -17.09
-   HCO3-           7.092e-04   7.256e-05    -3.149    -4.139    -0.990     43.88
-   CO3-2           2.370e-04   7.116e-08    -3.625    -7.148    -3.523     13.47
+C(4)          4.516e-03
+   MgCO3           3.427e-03   3.427e-03    -2.465    -2.465     0.000    -17.09
+   HCO3-           7.913e-04   8.099e-05    -3.102    -4.092    -0.990     36.29
+   CO3-2           2.950e-04   8.866e-08    -3.530    -7.052    -3.522     13.05
    CO2             3.053e-06   1.076e-05    -5.515    -4.968     0.547     34.43
-Ca            6.534e-03
-   Ca+2            6.534e-03   4.429e-02    -2.185    -1.354     0.831    -12.83
+Ca            6.537e-03
+   Ca+2            6.537e-03   4.429e-02    -2.185    -1.354     0.831    -12.83
 Cl            6.302e+00
    Cl-             6.302e+00   4.507e+00     0.799     0.654    -0.146     20.57
 K             3.779e-01
-   K+              3.779e-01   4.235e-01    -0.423    -0.373     0.049     13.77
+   K+              3.779e-01   4.234e-01    -0.423    -0.373     0.049     13.77
 Mg            2.139e+00
-   Mg+2            2.135e+00   4.566e+01     0.329     1.660     1.330    -16.14
-   MgCO3           2.753e-03   2.753e-03    -2.560    -2.560     0.000    -17.09
-   MgOH+           1.117e-03   1.049e-03    -2.952    -2.979    -0.027     (0)  
-Na            2.679e+00
-   Na+             2.679e+00   8.466e+00     0.428     0.928     0.500      2.00
-S(6)          4.120e-01
-   SO4-2           4.120e-01   1.186e-03    -0.385    -2.926    -2.541     29.62
-   HSO4-           6.566e-09   5.275e-09    -8.183    -8.278    -0.095     42.36
+   Mg+2            2.134e+00   4.561e+01     0.329     1.659     1.330    -16.14
+   MgCO3           3.427e-03   3.427e-03    -2.465    -2.465     0.000    -17.09
+   MgOH+           1.246e-03   1.170e-03    -2.905    -2.932    -0.027     (0)  
+Na            2.680e+00
+   Na+             2.680e+00   8.467e+00     0.428     0.928     0.500      1.99
+S(6)          4.118e-01
+   SO4-2           4.118e-01   1.186e-03    -0.385    -2.926    -2.541     27.62
+   HSO4-           5.883e-09   4.725e-09    -8.230    -8.326    -0.095     42.36
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
   Anhydrite        -0.03     -4.28   -4.25  CaSO4
-  Aragonite        -0.28     -8.50   -8.22  CaCO3
+  Aragonite        -0.19     -8.41   -8.22  CaCO3
   Arcanite         -1.79     -3.67   -1.88  K2SO4
-  Artinite          0.71     20.37   19.66  Mg2CO3(OH)2:3H2O
+  Artinite          0.90     20.56   19.66  Mg2CO3(OH)2:3H2O
   Bischofite       -2.59      2.00    4.59  MgCl2:6H2O
   Bloedite         -0.63     -2.98   -2.35  Na2Mg(SO4)2:4H2O
-  Brucite          -1.11    -11.99  -10.88  Mg(OH)2
-  Burkeite         -6.66     -7.43   -0.77  Na6CO3(SO4)2
-  Calcite           0.00     -8.50   -8.50  CaCO3
-  Carnallite       -2.14      2.29    4.42  KMgCl3:6H2O
+  Brucite          -1.01    -11.89  -10.88  Mg(OH)2
+  Burkeite         -6.57     -7.34   -0.77  Na6CO3(SO4)2
+  Calcite           0.00     -8.41   -8.41  CaCO3
+  Carnallite       -2.14      2.28    4.42  KMgCl3:6H2O
   CO2(g)           -3.50     -4.97   -1.47  CO2	 Pressure   0.0 atm, phi 1.000
-  Dolomite          3.09    -13.99  -17.08  CaMg(CO3)2
+  Dolomite          3.29    -13.80  -17.09  CaMg(CO3)2
   Epsomite         -0.54     -2.39   -1.85  MgSO4:7H2O
-  Gaylussite       -5.18    -14.60   -9.42  CaNa2(CO3)2:5H2O
+  Gaylussite       -4.98    -14.40   -9.42  CaNa2(CO3)2:5H2O
   Glaserite        -2.24     -6.04   -3.80  NaK3(SO4)2
   Glauberite        0.00     -5.35   -5.35  Na2Ca(SO4)2
   Goergeyite        4.14    -25.23  -29.37  K2Ca5(SO4)6H2O
@@ -2699,30 +2716,30 @@ S(6)          4.120e-01
   H2O(g)           -1.66     -0.16    1.50  H2O
   Halite            0.00      1.58    1.58  NaCl
   Hexahydrite      -0.66     -2.23   -1.57  MgSO4:6H2O
-  Huntite           6.15     16.39   10.24  CaMg3(CO3)4
+  Huntite           6.53     16.77   10.24  CaMg3(CO3)4
   Kainite          -1.27     -1.47   -0.19  KMgClSO4:3H2O
-  Kalicinite       -4.91    -14.85   -9.94  KHCO3
+  Kalicinite       -4.86    -14.80   -9.94  KHCO3
   Kieserite        -1.16     -1.43   -0.27  MgSO4:H2O
   Labile_S         -1.07     -6.74   -5.67  Na4Ca(SO4)3:2H2O
   Leonhardite      -1.02     -1.91   -0.89  MgSO4:4H2O
   Leonite          -1.60     -5.58   -3.98  K2Mg(SO4)2:4H2O
-  Magnesite         2.35     -5.49   -7.83  MgCO3
+  Magnesite         2.44     -5.39   -7.83  MgCO3
   MgCl2_2H2O      -11.91      2.65   14.56  MgCl2:2H2O
   MgCl2_4H2O       -4.65      2.33    6.98  MgCl2:4H2O
-  Mirabilite       -1.44     -2.68   -1.24  Na2SO4:10H2O
-  Misenite        -56.65    -67.45  -10.81  K8H6(SO4)7
-  Nahcolite        -2.81    -13.55  -10.74  NaHCO3
-  Natron           -6.07     -6.90   -0.82  Na2CO3:10H2O
-  Nesquehonite     -0.80     -5.97   -5.17  MgCO3:3H2O
+  Mirabilite       -1.43     -2.67   -1.24  Na2SO4:10H2O
+  Misenite        -56.93    -67.74  -10.81  K8H6(SO4)7
+  Nahcolite        -2.76    -13.50  -10.74  NaHCO3
+  Natron           -5.98     -6.80   -0.82  Na2CO3:10H2O
+  Nesquehonite     -0.71     -5.87   -5.17  MgCO3:3H2O
   Pentahydrite     -0.78     -2.07   -1.28  MgSO4:5H2O
-  Pirssonite       -4.88    -14.11   -9.23  Na2Ca(CO3)2:2H2O
-  Polyhalite       -0.07    -13.82  -13.74  K2MgCa2(SO4)4:2H2O
-  Portlandite      -9.81    -15.00   -5.19  Ca(OH)2
+  Pirssonite       -4.69    -13.92   -9.23  Na2Ca(CO3)2:2H2O
+  Polyhalite       -0.08    -13.82  -13.74  K2MgCa2(SO4)4:2H2O
+  Portlandite      -9.72    -14.91   -5.19  Ca(OH)2
   Schoenite        -1.57     -5.90   -4.33  K2Mg(SO4)2:6H2O
   Sylvite          -0.62      0.28    0.90  KCl
   Syngenite        -1.68     -8.11   -6.43  K2Ca(SO4)2:H2O
   Thenardite       -0.77     -1.07   -0.30  Na2SO4
-  Trona            -7.78    -19.16  -11.38  Na3H(CO3)2:2H2O
+  Trona            -7.64    -19.02  -11.38  Na3H(CO3)2:2H2O
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -2754,102 +2771,103 @@ Phase               SI  log IAP  log K(T, P)   Initial       Final       Delta
 
 Anhydrite        -0.02    -4.27     -4.25    0.000e+00           0   0.000e+00
 Bischofite       -2.52     2.07      4.59    0.000e+00           0   0.000e+00
-CO2(g)           -3.50    -4.97     -1.47    1.000e+01   1.000e+01   4.336e-07
-Calcite           0.00    -8.50     -8.50    3.288e-04   3.241e-04  -4.656e-06
+CO2(g)           -3.50    -4.97     -1.47    1.000e+01   1.000e+01   4.836e-07
+Calcite           0.00    -8.41     -8.41    3.178e-04   3.121e-04  -5.742e-06
 Carnallite       -2.07     2.35      4.42    0.000e+00           0   0.000e+00
 Epsomite         -0.48    -2.33     -1.85    0.000e+00           0   0.000e+00
-Glauberite        0.00    -5.35     -5.35    4.436e-03   3.876e-03  -5.604e-04
-Gypsum            0.00    -4.60     -4.60    9.902e-04   1.015e-03   2.437e-05
-Halite            0.00     1.58      1.58    2.103e-01   2.160e-01   5.650e-03
+Glauberite        0.00    -5.35     -5.35    4.428e-03   3.869e-03  -5.587e-04
+Gypsum            0.00    -4.60     -4.60    1.010e-03   1.036e-03   2.671e-05
+Halite            0.00     1.58      1.58    2.103e-01   2.160e-01   5.648e-03
 Hexahydrite      -0.60    -2.17     -1.57    0.000e+00           0   0.000e+00
 Kieserite        -1.08    -1.35     -0.27    0.000e+00           0   0.000e+00
-Polyhalite        0.00   -13.74    -13.74    0.000e+00   2.761e-04   2.761e-04
+Polyhalite        0.00   -13.74    -13.74    0.000e+00   2.746e-04   2.746e-04
 
 -----------------------------Solution composition------------------------------
 
 	Elements           Molality       Moles
 
-	Br                3.603e-02   4.401e-04
-	C                 4.325e-03   5.282e-05
-	Ca                6.074e-03   7.419e-05
-	Cl                6.310e+00   7.707e-02
-	K                 3.609e-01   4.408e-03
-	Mg                2.276e+00   2.779e-02
-	Na                2.508e+00   3.063e-02
-	S                 4.421e-01   5.400e-03
+	Br                3.604e-02   4.401e-04
+	C                 5.284e-03   6.454e-05
+	Ca                6.077e-03   7.423e-05
+	Cl                6.310e+00   7.706e-02
+	K                 3.611e-01   4.411e-03
+	Mg                2.276e+00   2.780e-02
+	Na                2.509e+00   3.064e-02
+	S                 4.419e-01   5.398e-03
 
 ----------------------------Description of solution----------------------------
 
-                                       pH  =   7.331      Charge balance
+                                       pH  =   7.379      Charge balance
                                        pe  =   4.000      Adjusted to redox equilibrium
-      Specific Conductance (�S/cm,  25�C)  = 200893
-                          Density (g/cm�)  =   1.24627
-                               Volume (L)  =   0.01369
+      Specific Conductance (µS/cm,  25°C)  = 202501
+                          Density (g/cm³)  =   1.24735
+                               Volume (L)  =   0.01368
+                        Viscosity (mPa s)  =   3.09874
                         Activity of water  =   0.686
                  Ionic strength (mol/kgw)  =   1.005e+01
                        Mass of water (kg)  =   1.221e-02
-                 Total alkalinity (eq/kg)  =   9.154e-03
-                       Total CO2 (mol/kg)  =   4.325e-03
-                         Temperature (�C)  =  25.00
+                 Total alkalinity (eq/kg)  =   1.113e-02
+                       Total CO2 (mol/kg)  =   5.284e-03
+                         Temperature (°C)  =  25.00
                   Electrical balance (eq)  =   2.359e-03
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   1.32
-                               Iterations  =   9
-                         Gamma iterations  =   3
-                      Osmotic coefficient  =   1.75342
+                               Iterations  =  23
+                         Gamma iterations  =   5
+                      Osmotic coefficient  =   1.75312
                          Density of water  =   0.99704
-                                  Total H  = 1.355971e+00
-                                  Total O  = 6.997460e-01
+                                  Total H  = 1.355889e+00
+                                  Total O  = 6.997319e-01
 
 ----------------------------Distribution of species----------------------------
 
                                                     MacInnes  MacInnes
                                 MacInnes       Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm�/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
-   OH-             2.697e-06   1.487e-07    -5.569    -6.828    -1.259      9.80
-   H+              2.724e-09   4.668e-08    -8.565    -7.331     1.234      0.00
+   OH-             3.009e-06   1.660e-07    -5.522    -6.780    -1.258      9.80
+   H+              2.441e-09   4.182e-08    -8.612    -7.379     1.234      0.00
    H2O             5.551e+01   6.858e-01     1.744    -0.164     0.000     18.07
-Br            3.603e-02
-   Br-             3.603e-02   4.433e-02    -1.443    -1.353     0.090     26.47
-C(4)          4.325e-03
-   MgCO3           3.270e-03   3.270e-03    -2.485    -2.485     0.000    -17.09
-   HCO3-           7.609e-04   7.202e-05    -3.119    -4.143    -1.024     44.32
-   CO3-2           2.905e-04   7.065e-08    -3.537    -7.151    -3.614     13.75
-   CO2             2.982e-06   1.076e-05    -5.525    -4.968     0.557     34.43
-Ca            6.074e-03
-   Ca+2            6.074e-03   4.461e-02    -2.217    -1.351     0.866    -12.74
+Br            3.604e-02
+   Br-             3.604e-02   4.433e-02    -1.443    -1.353     0.090     26.47
+C(4)          5.284e-03
+   MgCO3           4.070e-03   4.070e-03    -2.390    -2.390     0.000    -17.09
+   HCO3-           8.491e-04   8.039e-05    -3.071    -4.095    -1.024     36.48
+   CO3-2           3.616e-04   8.803e-08    -3.442    -7.055    -3.614     13.31
+   CO2             2.983e-06   1.076e-05    -5.525    -4.968     0.557     34.43
+Ca            6.077e-03
+   Ca+2            6.077e-03   4.461e-02    -2.216    -1.351     0.866    -12.74
 Cl            6.310e+00
    Cl-             6.310e+00   4.561e+00     0.800     0.659    -0.141     20.60
-K             3.609e-01
-   K+              3.609e-01   4.154e-01    -0.443    -0.382     0.061     13.88
+K             3.611e-01
+   K+              3.611e-01   4.156e-01    -0.442    -0.381     0.061     13.88
 Mg            2.276e+00
-   Mg+2            2.271e+00   5.462e+01     0.356     1.737     1.381    -16.04
-   MgCO3           3.270e-03   3.270e-03    -2.485    -2.485     0.000    -17.09
-   MgOH+           1.269e-03   1.246e-03    -2.896    -2.905    -0.008     (0)  
-Na            2.508e+00
-   Na+             2.508e+00   8.367e+00     0.399     0.923     0.523      2.04
-S(6)          4.421e-01
-   SO4-2           4.421e-01   1.196e-03    -0.354    -2.922    -2.568     29.81
-   HSO4-           6.296e-09   5.317e-09    -8.201    -8.274    -0.073     42.37
+   Mg+2            2.270e+00   5.457e+01     0.356     1.737     1.381    -16.04
+   MgCO3           4.070e-03   4.070e-03    -2.390    -2.390     0.000    -17.09
+   MgOH+           1.416e-03   1.389e-03    -2.849    -2.857    -0.008     (0)  
+Na            2.509e+00
+   Na+             2.509e+00   8.367e+00     0.399     0.923     0.523      2.04
+S(6)          4.419e-01
+   SO4-2           4.419e-01   1.196e-03    -0.355    -2.922    -2.568     27.77
+   HSO4-           5.641e-09   4.763e-09    -8.249    -8.322    -0.074     42.37
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
   Anhydrite        -0.02     -4.27   -4.25  CaSO4
-  Aragonite        -0.28     -8.50   -8.22  CaCO3
+  Aragonite        -0.19     -8.41   -8.22  CaCO3
   Arcanite         -1.81     -3.69   -1.88  K2SO4
-  Artinite          0.85     20.51   19.66  Mg2CO3(OH)2:3H2O
+  Artinite          1.04     20.70   19.66  Mg2CO3(OH)2:3H2O
   Bischofite       -2.52      2.07    4.59  MgCl2:6H2O
   Bloedite         -0.57     -2.92   -2.35  Na2Mg(SO4)2:4H2O
-  Brucite          -1.04    -11.92  -10.88  Mg(OH)2
-  Burkeite         -6.69     -7.46   -0.77  Na6CO3(SO4)2
-  Calcite           0.00     -8.50   -8.50  CaCO3
+  Brucite          -0.94    -11.82  -10.88  Mg(OH)2
+  Burkeite         -6.59     -7.36   -0.77  Na6CO3(SO4)2
+  Calcite           0.00     -8.41   -8.41  CaCO3
   Carnallite       -2.07      2.35    4.42  KMgCl3:6H2O
   CO2(g)           -3.50     -4.97   -1.47  CO2	 Pressure   0.0 atm, phi 1.000
-  Dolomite          3.17    -13.91  -17.08  CaMg(CO3)2
+  Dolomite          3.36    -13.72  -17.09  CaMg(CO3)2
   Epsomite         -0.48     -2.33   -1.85  MgSO4:7H2O
-  Gaylussite       -5.21    -14.63   -9.42  CaNa2(CO3)2:5H2O
+  Gaylussite       -5.01    -14.44   -9.42  CaNa2(CO3)2:5H2O
   Glaserite        -2.26     -6.07   -3.80  NaK3(SO4)2
   Glauberite        0.00     -5.35   -5.35  Na2Ca(SO4)2
   Goergeyite        4.15    -25.21  -29.37  K2Ca5(SO4)6H2O
@@ -2857,30 +2875,30 @@ S(6)          4.421e-01
   H2O(g)           -1.67     -0.16    1.50  H2O
   Halite            0.00      1.58    1.58  NaCl
   Hexahydrite      -0.60     -2.17   -1.57  MgSO4:6H2O
-  Huntite           6.37     16.61   10.24  CaMg3(CO3)4
+  Huntite           6.75     17.00   10.24  CaMg3(CO3)4
   Kainite          -1.21     -1.40   -0.19  KMgClSO4:3H2O
-  Kalicinite       -4.92    -14.86   -9.94  KHCO3
+  Kalicinite       -4.88    -14.82   -9.94  KHCO3
   Kieserite        -1.08     -1.35   -0.27  MgSO4:H2O
   Labile_S         -1.08     -6.76   -5.67  Na4Ca(SO4)3:2H2O
   Leonhardite      -0.95     -1.84   -0.89  MgSO4:4H2O
   Leonite          -1.55     -5.53   -3.98  K2Mg(SO4)2:4H2O
-  Magnesite         2.42     -5.41   -7.83  MgCO3
+  Magnesite         2.52     -5.32   -7.83  MgCO3
   MgCl2_2H2O      -11.83      2.73   14.56  MgCl2:2H2O
   MgCl2_4H2O       -4.58      2.40    6.98  MgCl2:4H2O
   Mirabilite       -1.48     -2.72   -1.24  Na2SO4:10H2O
-  Misenite        -56.69    -67.49  -10.81  K8H6(SO4)7
-  Nahcolite        -2.82    -13.56  -10.74  NaHCO3
-  Natron           -6.12     -6.94   -0.82  Na2CO3:10H2O
-  Nesquehonite     -0.74     -5.90   -5.17  MgCO3:3H2O
+  Misenite        -56.97    -67.78  -10.81  K8H6(SO4)7
+  Nahcolite        -2.77    -13.51  -10.74  NaHCO3
+  Natron           -6.02     -6.85   -0.82  Na2CO3:10H2O
+  Nesquehonite     -0.64     -5.81   -5.17  MgCO3:3H2O
   Pentahydrite     -0.72     -2.00   -1.28  MgSO4:5H2O
-  Pirssonite       -4.90    -14.13   -9.23  Na2Ca(CO3)2:2H2O
+  Pirssonite       -4.71    -13.94   -9.23  Na2Ca(CO3)2:2H2O
   Polyhalite        0.00    -13.74  -13.74  K2MgCa2(SO4)4:2H2O
-  Portlandite      -9.82    -15.01   -5.19  Ca(OH)2
+  Portlandite      -9.72    -14.91   -5.19  Ca(OH)2
   Schoenite        -1.53     -5.85   -4.33  K2Mg(SO4)2:6H2O
   Sylvite          -0.62      0.28    0.90  KCl
   Syngenite        -1.69     -8.12   -6.43  K2Ca(SO4)2:H2O
   Thenardite       -0.78     -1.08   -0.30  Na2SO4
-  Trona            -7.81    -19.19  -11.38  Na3H(CO3)2:2H2O
+  Trona            -7.67    -19.05  -11.38  Na3H(CO3)2:2H2O
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -2912,133 +2930,134 @@ Phase               SI  log IAP  log K(T, P)   Initial       Final       Delta
 
 Anhydrite        -0.01    -4.27     -4.25    0.000e+00           0   0.000e+00
 Bischofite       -2.45     2.14      4.59    0.000e+00           0   0.000e+00
-CO2(g)           -3.50    -4.97     -1.47    1.000e+01   1.000e+01   4.151e-07
-Calcite           0.00    -8.50     -8.50    3.241e-04   3.190e-04  -5.120e-06
+CO2(g)           -3.50    -4.97     -1.47    1.000e+01   1.000e+01   4.618e-07
+Calcite           0.00    -8.41     -8.41    3.121e-04   3.058e-04  -6.308e-06
 Carnallite       -2.05     2.38      4.42    0.000e+00           0   0.000e+00
 Epsomite         -0.42    -2.27     -1.85    0.000e+00           0   0.000e+00
-Glauberite       -0.00    -5.35     -5.35    3.876e-03   3.045e-03  -8.309e-04
-Gypsum            0.00    -4.60     -4.60    1.015e-03   1.009e-03  -5.479e-06
-Halite            0.00     1.58      1.58    2.160e-01   2.218e-01   5.862e-03
+Glauberite       -0.00    -5.35     -5.35    3.869e-03   3.038e-03  -8.316e-04
+Gypsum            0.00    -4.60     -4.60    1.036e-03   1.033e-03  -3.627e-06
+Halite            0.00     1.58      1.58    2.160e-01   2.218e-01   5.863e-03
 Hexahydrite      -0.54    -2.10     -1.57    0.000e+00           0   0.000e+00
 Kieserite        -1.00    -1.27     -0.27    0.000e+00           0   0.000e+00
-Polyhalite        0.00   -13.74    -13.74    2.761e-04   7.023e-04   4.262e-04
+Polyhalite        0.00   -13.74    -13.74    2.746e-04   7.008e-04   4.262e-04
 
 -----------------------------Solution composition------------------------------
 
 	Elements           Molality       Moles
 
-	Br                3.895e-02   4.401e-04
-	C                 5.092e-03   5.753e-05
-	Ca                5.607e-03   6.335e-05
-	Cl                6.302e+00   7.121e-02
-	K                 3.147e-01   3.555e-03
-	Mg                2.422e+00   2.737e-02
-	Na                2.340e+00   2.643e-02
-	S                 4.746e-01   5.362e-03
+	Br                3.896e-02   4.401e-04
+	C                 6.230e-03   7.038e-05
+	Ca                5.610e-03   6.338e-05
+	Cl                6.302e+00   7.120e-02
+	K                 3.150e-01   3.558e-03
+	Mg                2.423e+00   2.737e-02
+	Na                2.341e+00   2.644e-02
+	S                 4.744e-01   5.360e-03
 
 ----------------------------Description of solution----------------------------
 
-                                       pH  =   7.330      Charge balance
+                                       pH  =   7.378      Charge balance
                                        pe  =   4.000      Adjusted to redox equilibrium
-      Specific Conductance (�S/cm,  25�C)  = 195304
-                          Density (g/cm�)  =   1.24918
-                               Volume (L)  =   0.01264
+      Specific Conductance (µS/cm,  25°C)  = 196990
+                          Density (g/cm³)  =   1.25038
+                               Volume (L)  =   0.01263
+                        Viscosity (mPa s)  =   3.26247
                         Activity of water  =   0.680
                  Ionic strength (mol/kgw)  =   1.029e+01
                        Mass of water (kg)  =   1.130e-02
-                 Total alkalinity (eq/kg)  =   1.080e-02
-                       Total CO2 (mol/kg)  =   5.092e-03
-                         Temperature (�C)  =  25.00
+                 Total alkalinity (eq/kg)  =   1.315e-02
+                       Total CO2 (mol/kg)  =   6.230e-03
+                         Temperature (°C)  =  25.00
                   Electrical balance (eq)  =   2.359e-03
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   1.41
                                Iterations  =   9
                          Gamma iterations  =   3
-                      Osmotic coefficient  =   1.79630
+                      Osmotic coefficient  =   1.79594
                          Density of water  =   0.99704
-                                  Total H  = 1.254288e+00
-                                  Total O  = 6.487695e-01
+                                  Total H  = 1.254199e+00
+                                  Total O  = 6.487531e-01
 
 ----------------------------Distribution of species----------------------------
 
                                                     MacInnes  MacInnes
                                 MacInnes       Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm�/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
-   OH-             3.016e-06   1.472e-07    -5.521    -6.832    -1.312     10.11
-   H+              2.552e-09   4.678e-08    -8.593    -7.330     1.263      0.00
+   OH-             3.364e-06   1.643e-07    -5.473    -6.784    -1.311     10.11
+   H+              2.287e-09   4.191e-08    -8.641    -7.378     1.263      0.00
    H2O             5.551e+01   6.804e-01     1.744    -0.167     0.000     18.07
-Br            3.895e-02
-   Br-             3.895e-02   4.901e-02    -1.409    -1.310     0.100     26.49
-C(4)          5.092e-03
-   MgCO3           3.906e-03   3.906e-03    -2.408    -2.408     0.000    -17.09
-   HCO3-           8.199e-04   7.129e-05    -3.086    -4.147    -1.061     44.76
-   CO3-2           3.626e-04   6.977e-08    -3.441    -7.156    -3.716     14.03
-   CO2             2.909e-06   1.076e-05    -5.536    -4.968     0.568     34.43
-Ca            5.607e-03
-   Ca+2            5.607e-03   4.517e-02    -2.251    -1.345     0.906    -12.65
+Br            3.896e-02
+   Br-             3.896e-02   4.901e-02    -1.409    -1.310     0.100     26.49
+C(4)          6.230e-03
+   MgCO3           4.861e-03   4.861e-03    -2.313    -2.313     0.000    -17.09
+   HCO3-           9.148e-04   7.958e-05    -3.039    -4.099    -1.061     36.67
+   CO3-2           4.512e-04   8.693e-08    -3.346    -7.061    -3.715     13.57
+   CO2             2.910e-06   1.076e-05    -5.536    -4.968     0.568     34.43
+Ca            5.610e-03
+   Ca+2            5.610e-03   4.517e-02    -2.251    -1.345     0.906    -12.65
 Cl            6.302e+00
-   Cl-             6.302e+00   4.605e+00     0.800     0.663    -0.136     20.62
-K             3.147e-01
-   K+              3.147e-01   3.735e-01    -0.502    -0.428     0.074     13.98
-Mg            2.422e+00
-   Mg+2            2.417e+00   6.607e+01     0.383     1.820     1.437    -15.94
-   MgCO3           3.906e-03   3.906e-03    -2.408    -2.408     0.000    -17.09
-   MgOH+           1.442e-03   1.492e-03    -2.841    -2.826     0.015     (0)  
-Na            2.340e+00
-   Na+             2.340e+00   8.287e+00     0.369     0.918     0.549      2.08
-S(6)          4.746e-01
-   SO4-2           4.746e-01   1.200e-03    -0.324    -2.921    -2.597     30.00
-   HSO4-           6.001e-09   5.347e-09    -8.222    -8.272    -0.050     42.39
+   Cl-             6.302e+00   4.605e+00     0.799     0.663    -0.136     20.62
+K             3.150e-01
+   K+              3.150e-01   3.737e-01    -0.502    -0.427     0.074     13.98
+Mg            2.423e+00
+   Mg+2            2.416e+00   6.598e+01     0.383     1.819     1.436    -15.94
+   MgCO3           4.861e-03   4.861e-03    -2.313    -2.313     0.000    -17.09
+   MgOH+           1.608e-03   1.663e-03    -2.794    -2.779     0.014     (0)  
+Na            2.341e+00
+   Na+             2.341e+00   8.287e+00     0.369     0.918     0.549      2.08
+S(6)          4.744e-01
+   SO4-2           4.744e-01   1.200e-03    -0.324    -2.921    -2.597     27.91
+   HSO4-           5.377e-09   4.790e-09    -8.269    -8.320    -0.050     42.39
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
   Anhydrite        -0.01     -4.27   -4.25  CaSO4
-  Aragonite        -0.28     -8.50   -8.22  CaCO3
+  Aragonite        -0.19     -8.41   -8.22  CaCO3
   Arcanite         -1.90     -3.78   -1.88  K2SO4
-  Artinite          0.99     20.65   19.66  Mg2CO3(OH)2:3H2O
+  Artinite          1.18     20.84   19.66  Mg2CO3(OH)2:3H2O
   Bischofite       -2.45      2.14    4.59  MgCl2:6H2O
   Bloedite         -0.51     -2.85   -2.35  Na2Mg(SO4)2:4H2O
-  Brucite          -0.96    -11.84  -10.88  Mg(OH)2
-  Burkeite         -6.72     -7.49   -0.77  Na6CO3(SO4)2
-  Calcite           0.00     -8.50   -8.50  CaCO3
+  Brucite          -0.87    -11.75  -10.88  Mg(OH)2
+  Burkeite         -6.62     -7.39   -0.77  Na6CO3(SO4)2
+  Calcite           0.00     -8.41   -8.41  CaCO3
   Carnallite       -2.05      2.38    4.42  KMgCl3:6H2O
   CO2(g)           -3.50     -4.97   -1.47  CO2	 Pressure   0.0 atm, phi 1.000
-  Dolomite          3.25    -13.84  -17.08  CaMg(CO3)2
+  Dolomite          3.44    -13.65  -17.09  CaMg(CO3)2
   Epsomite         -0.42     -2.27   -1.85  MgSO4:7H2O
-  Gaylussite       -5.24    -14.66   -9.42  CaNa2(CO3)2:5H2O
+  Gaylussite       -5.05    -14.47   -9.42  CaNa2(CO3)2:5H2O
   Glaserite        -2.40     -6.21   -3.80  NaK3(SO4)2
   Glauberite       -0.00     -5.35   -5.35  Na2Ca(SO4)2
-  Goergeyite        4.09    -25.27  -29.37  K2Ca5(SO4)6H2O
+  Goergeyite        4.10    -25.27  -29.37  K2Ca5(SO4)6H2O
   Gypsum            0.00     -4.60   -4.60  CaSO4:2H2O
   H2O(g)           -1.67     -0.17    1.50  H2O
   Halite            0.00      1.58    1.58  NaCl
   Hexahydrite      -0.54     -2.10   -1.57  MgSO4:6H2O
-  Huntite           6.60     16.85   10.24  CaMg3(CO3)4
+  Huntite           6.98     17.23   10.24  CaMg3(CO3)4
   Kainite          -1.17     -1.37   -0.19  KMgClSO4:3H2O
-  Kalicinite       -4.97    -14.91   -9.94  KHCO3
+  Kalicinite       -4.93    -14.87   -9.94  KHCO3
   Kieserite        -1.00     -1.27   -0.27  MgSO4:H2O
   Labile_S         -1.10     -6.77   -5.67  Na4Ca(SO4)3:2H2O
   Leonhardite      -0.88     -1.77   -0.89  MgSO4:4H2O
   Leonite          -1.57     -5.55   -3.98  K2Mg(SO4)2:4H2O
-  Magnesite         2.50     -5.34   -7.83  MgCO3
-  MgCl2_2H2O      -11.74      2.81   14.56  MgCl2:2H2O
+  Magnesite         2.59     -5.24   -7.83  MgCO3
+  MgCl2_2H2O      -11.75      2.81   14.56  MgCl2:2H2O
   MgCl2_4H2O       -4.50      2.48    6.98  MgCl2:4H2O
   Mirabilite       -1.52     -2.76   -1.24  Na2SO4:10H2O
-  Misenite        -57.04    -67.85  -10.81  K8H6(SO4)7
-  Nahcolite        -2.83    -13.57  -10.74  NaHCO3
-  Natron           -6.17     -6.99   -0.82  Na2CO3:10H2O
-  Nesquehonite     -0.67     -5.84   -5.17  MgCO3:3H2O
+  Misenite        -57.33    -68.13  -10.81  K8H6(SO4)7
+  Nahcolite        -2.78    -13.52  -10.74  NaHCO3
+  Natron           -6.07     -6.90   -0.82  Na2CO3:10H2O
+  Nesquehonite     -0.58     -5.74   -5.17  MgCO3:3H2O
   Pentahydrite     -0.65     -1.94   -1.28  MgSO4:5H2O
-  Pirssonite       -4.92    -14.16   -9.23  Na2Ca(CO3)2:2H2O
+  Pirssonite       -4.73    -13.96   -9.23  Na2Ca(CO3)2:2H2O
   Polyhalite        0.00    -13.74  -13.74  K2MgCa2(SO4)4:2H2O
-  Portlandite      -9.82    -15.01   -5.19  Ca(OH)2
+  Portlandite      -9.72    -14.91   -5.19  Ca(OH)2
   Schoenite        -1.55     -5.88   -4.33  K2Mg(SO4)2:6H2O
   Sylvite          -0.67      0.24    0.90  KCl
   Syngenite        -1.78     -8.21   -6.43  K2Ca(SO4)2:H2O
   Thenardite       -0.78     -1.08   -0.30  Na2SO4
-  Trona            -7.84    -19.22  -11.38  Na3H(CO3)2:2H2O
+  Trona            -7.69    -19.08  -11.38  Na3H(CO3)2:2H2O
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -3070,133 +3089,134 @@ Phase               SI  log IAP  log K(T, P)   Initial       Final       Delta
 
 Anhydrite        -0.01    -4.26     -4.25    0.000e+00           0   0.000e+00
 Bischofite       -2.40     2.19      4.59    0.000e+00           0   0.000e+00
-CO2(g)           -3.50    -4.97     -1.47    1.000e+01   1.000e+01   3.030e-07
-Calcite           0.00    -8.50     -8.50    3.190e-04   3.149e-04  -4.125e-06
+CO2(g)           -3.50    -4.97     -1.47    1.000e+01   1.000e+01   3.369e-07
+Calcite           0.00    -8.41     -8.41    3.058e-04   3.007e-04  -5.076e-06
 Carnallite       -2.03     2.40      4.42    0.000e+00           0   0.000e+00
 Epsomite         -0.38    -2.23     -1.85    0.000e+00           0   0.000e+00
-Glauberite        0.00    -5.35     -5.35    3.045e-03   2.548e-03  -4.971e-04
-Gypsum            0.00    -4.60     -4.60    1.009e-03   1.033e-03   2.420e-05
-Halite            0.00     1.58      1.58    2.218e-01   2.253e-01   3.498e-03
+Glauberite       -0.00    -5.35     -5.35    3.038e-03   2.540e-03  -4.976e-04
+Gypsum            0.00    -4.60     -4.60    1.033e-03   1.058e-03   2.566e-05
+Halite            0.00     1.58      1.58    2.218e-01   2.253e-01   3.499e-03
 Hexahydrite      -0.49    -2.06     -1.57    0.000e+00           0   0.000e+00
-Kieserite        -0.94    -1.21     -0.27    0.000e+00           0   0.000e+00
-Polyhalite        0.00   -13.74    -13.74    7.023e-04   9.440e-04   2.417e-04
+Kieserite        -0.95    -1.21     -0.27    0.000e+00           0   0.000e+00
+Polyhalite        0.00   -13.74    -13.74    7.008e-04   9.425e-04   2.417e-04
 
 -----------------------------Solution composition------------------------------
 
 	Elements           Molality       Moles
 
 	Br                4.095e-02   4.401e-04
-	C                 5.708e-03   6.135e-05
-	Ca                5.301e-03   5.698e-05
-	Cl                6.299e+00   6.771e-02
-	K                 2.858e-01   3.072e-03
+	C                 6.990e-03   7.512e-05
+	Ca                5.305e-03   5.701e-05
+	Cl                6.299e+00   6.770e-02
+	K                 2.861e-01   3.075e-03
 	Mg                2.524e+00   2.713e-02
-	Na                2.226e+00   2.393e-02
-	S                 4.992e-01   5.366e-03
+	Na                2.227e+00   2.394e-02
+	S                 4.989e-01   5.362e-03
 
 ----------------------------Description of solution----------------------------
 
-                                       pH  =   7.329      Charge balance
+                                       pH  =   7.377      Charge balance
                                        pe  =   4.000      Adjusted to redox equilibrium
-      Specific Conductance (�S/cm,  25�C)  = 191562
-                          Density (g/cm�)  =   1.25141
-                               Volume (L)  =   0.01201
+      Specific Conductance (µS/cm,  25°C)  = 193305
+                          Density (g/cm³)  =   1.25269
+                               Volume (L)  =   0.01200
+                        Viscosity (mPa s)  =   3.38595
                         Activity of water  =   0.676
                  Ionic strength (mol/kgw)  =   1.047e+01
                        Mass of water (kg)  =   1.075e-02
-                 Total alkalinity (eq/kg)  =   1.212e-02
-                       Total CO2 (mol/kg)  =   5.708e-03
-                         Temperature (�C)  =  25.00
+                 Total alkalinity (eq/kg)  =   1.477e-02
+                       Total CO2 (mol/kg)  =   6.990e-03
+                         Temperature (°C)  =  25.00
                   Electrical balance (eq)  =   2.359e-03
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   1.47
                                Iterations  =   8
                          Gamma iterations  =   3
-                      Osmotic coefficient  =   1.82649
+                      Osmotic coefficient  =   1.82606
                          Density of water  =   0.99704
-                                  Total H  = 1.193225e+00
-                                  Total O  = 6.182624e-01
+                                  Total H  = 1.193130e+00
+                                  Total O  = 6.182440e-01
 
 ----------------------------Distribution of species----------------------------
 
                                                     MacInnes  MacInnes
                                 MacInnes       Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm�/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
-   OH-             3.254e-06   1.461e-07    -5.488    -6.835    -1.348     10.33
-   H+              2.434e-09   4.686e-08    -8.614    -7.329     1.284      0.00
+   OH-             3.630e-06   1.631e-07    -5.440    -6.788    -1.347     10.33
+   H+              2.182e-09   4.198e-08    -8.661    -7.377     1.284      0.00
    H2O             5.551e+01   6.764e-01     1.744    -0.170     0.000     18.07
 Br            4.095e-02
-   Br-             4.095e-02   5.233e-02    -1.388    -1.281     0.107     26.49
-C(4)          5.708e-03
-   MgCO3           4.418e-03   4.418e-03    -2.355    -2.355     0.000    -17.09
-   HCO3-           8.652e-04   7.076e-05    -3.063    -4.150    -1.087     45.09
-   CO3-2           4.216e-04   6.915e-08    -3.375    -7.160    -3.785     14.24
-   CO2             2.856e-06   1.076e-05    -5.544    -4.968     0.576     34.43
-Ca            5.301e-03
-   Ca+2            5.301e-03   4.558e-02    -2.276    -1.341     0.934    -12.59
+   Br-             4.095e-02   5.233e-02    -1.388    -1.281     0.106     26.49
+C(4)          6.990e-03
+   MgCO3           5.497e-03   5.497e-03    -2.260    -2.260     0.000    -17.09
+   HCO3-           9.652e-04   7.899e-05    -3.015    -4.102    -1.087     36.81
+   CO3-2           5.245e-04   8.616e-08    -3.280    -7.065    -3.784     13.76
+   CO2             2.857e-06   1.076e-05    -5.544    -4.968     0.576     34.43
+Ca            5.305e-03
+   Ca+2            5.305e-03   4.558e-02    -2.275    -1.341     0.934    -12.59
 Cl            6.299e+00
    Cl-             6.299e+00   4.639e+00     0.799     0.666    -0.133     20.64
-K             2.858e-01
-   K+              2.858e-01   3.465e-01    -0.544    -0.460     0.084     14.06
+K             2.861e-01
+   K+              2.861e-01   3.468e-01    -0.543    -0.460     0.084     14.06
 Mg            2.524e+00
-   Mg+2            2.518e+00   7.540e+01     0.401     1.877     1.476    -15.86
-   MgCO3           4.418e-03   4.418e-03    -2.355    -2.355     0.000    -17.09
-   MgOH+           1.575e-03   1.690e-03    -2.803    -2.772     0.030     (0)  
-Na            2.226e+00
-   Na+             2.226e+00   8.226e+00     0.348     0.915     0.568      2.11
-S(6)          4.992e-01
-   SO4-2           4.992e-01   1.203e-03    -0.302    -2.920    -2.618     30.13
-   HSO4-           5.815e-09   5.370e-09    -8.235    -8.270    -0.035     42.40
+   Mg+2            2.517e+00   7.529e+01     0.401     1.877     1.476    -15.86
+   MgCO3           5.497e-03   5.497e-03    -2.260    -2.260     0.000    -17.09
+   MgOH+           1.756e-03   1.883e-03    -2.755    -2.725     0.030     (0)  
+Na            2.227e+00
+   Na+             2.227e+00   8.227e+00     0.348     0.915     0.567      2.11
+S(6)          4.989e-01
+   SO4-2           4.989e-01   1.203e-03    -0.302    -2.920    -2.618     28.02
+   HSO4-           5.210e-09   4.811e-09    -8.283    -8.318    -0.035     42.40
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
   Anhydrite        -0.01     -4.26   -4.25  CaSO4
-  Aragonite        -0.28     -8.50   -8.22  CaCO3
+  Aragonite        -0.19     -8.41   -8.22  CaCO3
   Arcanite         -1.96     -3.84   -1.88  K2SO4
-  Artinite          1.08     20.74   19.66  Mg2CO3(OH)2:3H2O
+  Artinite          1.27     20.93   19.66  Mg2CO3(OH)2:3H2O
   Bischofite       -2.40      2.19    4.59  MgCl2:6H2O
   Bloedite         -0.46     -2.81   -2.35  Na2Mg(SO4)2:4H2O
-  Brucite          -0.91    -11.79  -10.88  Mg(OH)2
-  Burkeite         -6.74     -7.51   -0.77  Na6CO3(SO4)2
-  Calcite           0.00     -8.50   -8.50  CaCO3
+  Brucite          -0.82    -11.70  -10.88  Mg(OH)2
+  Burkeite         -6.64     -7.41   -0.77  Na6CO3(SO4)2
+  Calcite           0.00     -8.41   -8.41  CaCO3
   Carnallite       -2.03      2.40    4.42  KMgCl3:6H2O
   CO2(g)           -3.50     -4.97   -1.47  CO2	 Pressure   0.0 atm, phi 1.000
-  Dolomite          3.30    -13.78  -17.08  CaMg(CO3)2
+  Dolomite          3.49    -13.59  -17.09  CaMg(CO3)2
   Epsomite         -0.38     -2.23   -1.85  MgSO4:7H2O
-  Gaylussite       -5.26    -14.68   -9.42  CaNa2(CO3)2:5H2O
+  Gaylussite       -5.07    -14.49   -9.42  CaNa2(CO3)2:5H2O
   Glaserite        -2.50     -6.30   -3.80  NaK3(SO4)2
-  Glauberite        0.00     -5.35   -5.35  Na2Ca(SO4)2
+  Glauberite       -0.00     -5.35   -5.35  Na2Ca(SO4)2
   Goergeyite        4.05    -25.31  -29.37  K2Ca5(SO4)6H2O
   Gypsum            0.00     -4.60   -4.60  CaSO4:2H2O
   H2O(g)           -1.67     -0.17    1.50  H2O
   Halite            0.00      1.58    1.58  NaCl
   Hexahydrite      -0.49     -2.06   -1.57  MgSO4:6H2O
-  Huntite           6.76     17.01   10.24  CaMg3(CO3)4
+  Huntite           7.15     17.39   10.24  CaMg3(CO3)4
   Kainite          -1.15     -1.35   -0.19  KMgClSO4:3H2O
-  Kalicinite       -5.01    -14.95   -9.94  KHCO3
-  Kieserite        -0.94     -1.21   -0.27  MgSO4:H2O
+  Kalicinite       -4.96    -14.90   -9.94  KHCO3
+  Kieserite        -0.95     -1.21   -0.27  MgSO4:H2O
   Labile_S         -1.11     -6.78   -5.67  Na4Ca(SO4)3:2H2O
-  Leonhardite      -0.83     -1.72   -0.89  MgSO4:4H2O
+  Leonhardite      -0.84     -1.72   -0.89  MgSO4:4H2O
   Leonite          -1.58     -5.56   -3.98  K2Mg(SO4)2:4H2O
-  Magnesite         2.55     -5.28   -7.83  MgCO3
+  Magnesite         2.65     -5.19   -7.83  MgCO3
   MgCl2_2H2O      -11.69      2.87   14.56  MgCl2:2H2O
   MgCl2_4H2O       -4.45      2.53    6.98  MgCl2:4H2O
   Mirabilite       -1.55     -2.79   -1.24  Na2SO4:10H2O
-  Misenite        -57.29    -68.10  -10.81  K8H6(SO4)7
-  Nahcolite        -2.83    -13.57  -10.74  NaHCO3
-  Natron           -6.20     -7.03   -0.82  Na2CO3:10H2O
-  Nesquehonite     -0.63     -5.79   -5.17  MgCO3:3H2O
+  Misenite        -57.57    -68.38  -10.81  K8H6(SO4)7
+  Nahcolite        -2.78    -13.53  -10.74  NaHCO3
+  Natron           -6.11     -6.93   -0.82  Na2CO3:10H2O
+  Nesquehonite     -0.53     -5.70   -5.17  MgCO3:3H2O
   Pentahydrite     -0.61     -1.89   -1.28  MgSO4:5H2O
-  Pirssonite       -4.94    -14.17   -9.23  Na2Ca(CO3)2:2H2O
+  Pirssonite       -4.75    -13.98   -9.23  Na2Ca(CO3)2:2H2O
   Polyhalite        0.00    -13.74  -13.74  K2MgCa2(SO4)4:2H2O
-  Portlandite      -9.82    -15.01   -5.19  Ca(OH)2
+  Portlandite      -9.73    -14.92   -5.19  Ca(OH)2
   Schoenite        -1.57     -5.90   -4.33  K2Mg(SO4)2:6H2O
-  Sylvite          -0.70      0.21    0.90  KCl
+  Sylvite          -0.69      0.21    0.90  KCl
   Syngenite        -1.84     -8.27   -6.43  K2Ca(SO4)2:H2O
   Thenardite       -0.79     -1.09   -0.30  Na2SO4
-  Trona            -7.86    -19.24  -11.38  Na3H(CO3)2:2H2O
+  Trona            -7.72    -19.10  -11.38  Na3H(CO3)2:2H2O
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -3227,103 +3247,104 @@ Reaction 1.
 Phase               SI  log IAP  log K(T, P)   Initial       Final       Delta
 
 Anhydrite        -0.00    -4.25     -4.25    0.000e+00           0   0.000e+00
-Bischofite       -2.35     2.25      4.59    0.000e+00           0   0.000e+00
-CO2(g)           -3.50    -4.97     -1.47    1.000e+01   1.000e+01   3.579e-07
-Calcite           0.00    -8.50     -8.50    3.149e-04   3.096e-04  -5.250e-06
+Bischofite       -2.35     2.24      4.59    0.000e+00           0   0.000e+00
+CO2(g)           -3.50    -4.97     -1.47    1.000e+01   1.000e+01   3.978e-07
+Calcite           0.00    -8.41     -8.41    3.007e-04   2.942e-04  -6.456e-06
 Carnallite       -2.01     2.42      4.42    0.000e+00           0   0.000e+00
 Epsomite         -0.34    -2.19     -1.85    0.000e+00           0   0.000e+00
-Glauberite       -0.00    -5.35     -5.35    2.548e-03   2.049e-03  -4.992e-04
-Gypsum            0.00    -4.60     -4.60    1.033e-03   1.085e-03   5.149e-05
+Glauberite       -0.00    -5.35     -5.35    2.540e-03   2.040e-03  -4.999e-04
+Gypsum            0.00    -4.60     -4.60    1.058e-03   1.112e-03   5.332e-05
 Halite            0.00     1.58      1.58    2.253e-01   2.288e-01   3.484e-03
 Hexahydrite      -0.45    -2.01     -1.57    0.000e+00           0   0.000e+00
 Kieserite        -0.88    -1.15     -0.27    0.000e+00           0   0.000e+00
-Polyhalite        0.00   -13.74    -13.74    9.440e-04   1.174e-03   2.296e-04
+Polyhalite       -0.00   -13.74    -13.74    9.425e-04   1.172e-03   2.296e-04
 
 -----------------------------Solution composition------------------------------
 
 	Elements           Molality       Moles
 
 	Br                4.316e-02   4.401e-04
-	C                 6.496e-03   6.624e-05
-	Ca                4.976e-03   5.074e-05
+	C                 7.961e-03   8.118e-05
+	Ca                4.980e-03   5.078e-05
 	Cl                6.298e+00   6.422e-02
-	K                 2.562e-01   2.613e-03
+	K                 2.565e-01   2.616e-03
 	Mg                2.638e+00   2.690e-02
-	Na                2.103e+00   2.144e-02
-	S                 5.289e-01   5.394e-03
+	Na                2.104e+00   2.146e-02
+	S                 5.286e-01   5.390e-03
 
 ----------------------------Description of solution----------------------------
 
-                                       pH  =   7.329      Charge balance
+                                       pH  =   7.376      Charge balance
                                        pe  =   4.000      Adjusted to redox equilibrium
-      Specific Conductance (�S/cm,  25�C)  = 187477
-                          Density (g/cm�)  =   1.25413
-                               Volume (L)  =   0.01139
+      Specific Conductance (µS/cm,  25°C)  = 189287
+                          Density (g/cm³)  =   1.25552
+                               Volume (L)  =   0.01138
+                        Viscosity (mPa s)  =   3.53535
                         Activity of water  =   0.672
                  Ionic strength (mol/kgw)  =   1.068e+01
                        Mass of water (kg)  =   1.020e-02
-                 Total alkalinity (eq/kg)  =   1.381e-02
-                       Total CO2 (mol/kg)  =   6.496e-03
-                         Temperature (�C)  =  25.00
+                 Total alkalinity (eq/kg)  =   1.683e-02
+                       Total CO2 (mol/kg)  =   7.961e-03
+                         Temperature (°C)  =  25.00
                   Electrical balance (eq)  =   2.359e-03
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   1.54
                                Iterations  =   8
                          Gamma iterations  =   3
-                      Osmotic coefficient  =   1.86079
+                      Osmotic coefficient  =   1.86030
                          Density of water  =   0.99704
-                                  Total H  = 1.132100e+00
-                                  Total O  = 5.878292e-01
+                                  Total H  = 1.131998e+00
+                                  Total O  = 5.878084e-01
 
 ----------------------------Distribution of species----------------------------
 
                                                     MacInnes  MacInnes
                                 MacInnes       Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm�/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
-   OH-             3.539e-06   1.448e-07    -5.451    -6.839    -1.388     10.59
-   H+              2.303e-09   4.693e-08    -8.638    -7.329     1.309      0.00
+   OH-             3.946e-06   1.617e-07    -5.404    -6.791    -1.388     10.59
+   H+              2.065e-09   4.205e-08    -8.685    -7.376     1.309      0.00
    H2O             5.551e+01   6.717e-01     1.744    -0.173     0.000     18.07
 Br            4.316e-02
    Br-             4.316e-02   5.613e-02    -1.365    -1.251     0.114     26.50
-C(4)          6.496e-03
-   MgCO3           5.074e-03   5.074e-03    -2.295    -2.295     0.000    -17.09
-   HCO3-           9.208e-04   7.015e-05    -3.036    -4.154    -1.118     45.46
-   CO3-2           4.977e-04   6.844e-08    -3.303    -7.165    -3.862     14.48
-   CO2             2.795e-06   1.076e-05    -5.554    -4.968     0.585     34.43
-Ca            4.976e-03
-   Ca+2            4.976e-03   4.605e-02    -2.303    -1.337     0.966    -12.51
+C(4)          7.961e-03
+   MgCO3           6.312e-03   6.312e-03    -2.200    -2.200     0.000    -17.09
+   HCO3-           1.027e-03   7.831e-05    -2.988    -4.106    -1.118     36.97
+   CO3-2           6.191e-04   8.527e-08    -3.208    -7.069    -3.861     13.98
+   CO2             2.796e-06   1.076e-05    -5.553    -4.968     0.585     34.43
+Ca            4.980e-03
+   Ca+2            4.980e-03   4.605e-02    -2.303    -1.337     0.966    -12.51
 Cl            6.298e+00
    Cl-             6.298e+00   4.680e+00     0.799     0.670    -0.129     20.66
-K             2.562e-01
-   K+              2.562e-01   3.182e-01    -0.591    -0.497     0.094     14.15
+K             2.565e-01
+   K+              2.565e-01   3.185e-01    -0.591    -0.497     0.094     14.15
 Mg            2.638e+00
-   Mg+2            2.631e+00   8.750e+01     0.420     1.942     1.522    -15.77
-   MgCO3           5.074e-03   5.074e-03    -2.295    -2.295     0.000    -17.09
-   MgOH+           1.739e-03   1.944e-03    -2.760    -2.711     0.048     (0)  
-Na            2.103e+00
-   Na+             2.103e+00   8.153e+00     0.323     0.911     0.589      2.15
-S(6)          5.289e-01
-   SO4-2           5.289e-01   1.208e-03    -0.277    -2.918    -2.641     30.29
-   HSO4-           5.622e-09   5.399e-09    -8.250    -8.268    -0.018     42.41
+   Mg+2            2.630e+00   8.735e+01     0.420     1.941     1.521    -15.77
+   MgCO3           6.312e-03   6.312e-03    -2.200    -2.200     0.000    -17.09
+   MgOH+           1.939e-03   2.166e-03    -2.713    -2.664     0.048     (0)  
+Na            2.104e+00
+   Na+             2.104e+00   8.154e+00     0.323     0.911     0.588      2.15
+S(6)          5.286e-01
+   SO4-2           5.286e-01   1.207e-03    -0.277    -2.918    -2.641     28.14
+   HSO4-           5.038e-09   4.837e-09    -8.298    -8.315    -0.018     42.41
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
   Anhydrite        -0.00     -4.25   -4.25  CaSO4
-  Aragonite        -0.28     -8.50   -8.22  CaCO3
+  Aragonite        -0.19     -8.41   -8.22  CaCO3
   Arcanite         -2.03     -3.91   -1.88  K2SO4
-  Artinite          1.19     20.85   19.66  Mg2CO3(OH)2:3H2O
-  Bischofite       -2.35      2.25    4.59  MgCl2:6H2O
+  Artinite          1.38     21.04   19.66  Mg2CO3(OH)2:3H2O
+  Bischofite       -2.35      2.24    4.59  MgCl2:6H2O
   Bloedite         -0.42     -2.76   -2.35  Na2Mg(SO4)2:4H2O
-  Brucite          -0.86    -11.74  -10.88  Mg(OH)2
-  Burkeite         -6.76     -7.53   -0.77  Na6CO3(SO4)2
-  Calcite           0.00     -8.50   -8.50  CaCO3
+  Brucite          -0.76    -11.64  -10.88  Mg(OH)2
+  Burkeite         -6.67     -7.44   -0.77  Na6CO3(SO4)2
+  Calcite           0.00     -8.41   -8.41  CaCO3
   Carnallite       -2.01      2.42    4.42  KMgCl3:6H2O
   CO2(g)           -3.50     -4.97   -1.47  CO2	 Pressure   0.0 atm, phi 1.000
-  Dolomite          3.36    -13.72  -17.08  CaMg(CO3)2
+  Dolomite          3.55    -13.53  -17.09  CaMg(CO3)2
   Epsomite         -0.34     -2.19   -1.85  MgSO4:7H2O
-  Gaylussite       -5.29    -14.71   -9.42  CaNa2(CO3)2:5H2O
+  Gaylussite       -5.10    -14.52   -9.42  CaNa2(CO3)2:5H2O
   Glaserite        -2.61     -6.42   -3.80  NaK3(SO4)2
   Glauberite       -0.00     -5.35   -5.35  Na2Ca(SO4)2
   Goergeyite        4.01    -25.36  -29.37  K2Ca5(SO4)6H2O
@@ -3331,30 +3352,30 @@ S(6)          5.289e-01
   H2O(g)           -1.68     -0.17    1.50  H2O
   Halite            0.00      1.58    1.58  NaCl
   Hexahydrite      -0.45     -2.01   -1.57  MgSO4:6H2O
-  Huntite           6.95     17.19   10.24  CaMg3(CO3)4
+  Huntite           7.33     17.57   10.24  CaMg3(CO3)4
   Kainite          -1.13     -1.32   -0.19  KMgClSO4:3H2O
-  Kalicinite       -5.05    -14.99   -9.94  KHCO3
+  Kalicinite       -5.00    -14.94   -9.94  KHCO3
   Kieserite        -0.88     -1.15   -0.27  MgSO4:H2O
   Labile_S         -1.12     -6.79   -5.67  Na4Ca(SO4)3:2H2O
   Leonhardite      -0.78     -1.67   -0.89  MgSO4:4H2O
   Leonite          -1.60     -5.58   -3.98  K2Mg(SO4)2:4H2O
-  Magnesite         2.61     -5.22   -7.83  MgCO3
+  Magnesite         2.71     -5.13   -7.83  MgCO3
   MgCl2_2H2O      -11.62      2.94   14.56  MgCl2:2H2O
   MgCl2_4H2O       -4.39      2.59    6.98  MgCl2:4H2O
   Mirabilite       -1.58     -2.82   -1.24  Na2SO4:10H2O
-  Misenite        -57.57    -68.38  -10.81  K8H6(SO4)7
-  Nahcolite        -2.84    -13.58  -10.74  NaHCO3
-  Natron           -6.25     -7.07   -0.82  Na2CO3:10H2O
-  Nesquehonite     -0.57     -5.74   -5.17  MgCO3:3H2O
+  Misenite        -57.85    -68.66  -10.81  K8H6(SO4)7
+  Nahcolite        -2.79    -13.53  -10.74  NaHCO3
+  Natron           -6.15     -6.97   -0.82  Na2CO3:10H2O
+  Nesquehonite     -0.48     -5.65   -5.17  MgCO3:3H2O
   Pentahydrite     -0.56     -1.84   -1.28  MgSO4:5H2O
-  Pirssonite       -4.96    -14.19   -9.23  Na2Ca(CO3)2:2H2O
-  Polyhalite        0.00    -13.74  -13.74  K2MgCa2(SO4)4:2H2O
-  Portlandite      -9.82    -15.01   -5.19  Ca(OH)2
+  Pirssonite       -4.76    -14.00   -9.23  Na2Ca(CO3)2:2H2O
+  Polyhalite       -0.00    -13.74  -13.74  K2MgCa2(SO4)4:2H2O
+  Portlandite      -9.73    -14.92   -5.19  Ca(OH)2
   Schoenite        -1.60     -5.93   -4.33  K2Mg(SO4)2:6H2O
   Sylvite          -0.73      0.17    0.90  KCl
   Syngenite        -1.91     -8.34   -6.43  K2Ca(SO4)2:H2O
   Thenardite       -0.80     -1.10   -0.30  Na2SO4
-  Trona            -7.89    -19.27  -11.38  Na3H(CO3)2:2H2O
+  Trona            -7.74    -19.13  -11.38  Na3H(CO3)2:2H2O
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -3384,135 +3405,136 @@ Reaction 1.
                                                       Moles in assemblage
 Phase               SI  log IAP  log K(T, P)   Initial       Final       Delta
 
-Anhydrite         0.00    -4.25     -4.25    0.000e+00   1.200e-03   1.200e-03
+Anhydrite         0.00    -4.25     -4.25    0.000e+00   1.228e-03   1.228e-03
 Bischofite       -2.29     2.30      4.59    0.000e+00           0   0.000e+00
-CO2(g)           -3.50    -4.97     -1.47    1.000e+01   1.000e+01   4.124e-07
-Calcite           0.00    -8.50     -8.50    3.096e-04   3.026e-04  -7.062e-06
+CO2(g)           -3.50    -4.97     -1.47    1.000e+01   1.000e+01   4.567e-07
+Calcite           0.00    -8.41     -8.41    2.942e-04   2.856e-04  -8.634e-06
 Carnallite       -1.98     2.44      4.42    0.000e+00           0   0.000e+00
 Epsomite         -0.29    -2.14     -1.85    0.000e+00           0   0.000e+00
-Glauberite        0.00    -5.35     -5.35    2.049e-03   1.552e-03  -4.966e-04
-Gypsum           -0.00    -4.60     -4.60    1.085e-03           0  -1.085e-03
-Halite            0.00     1.58      1.58    2.288e-01   2.321e-01   3.242e-03
-Hexahydrite      -0.39    -1.96     -1.57    0.000e+00           0   0.000e+00
+Glauberite        0.00    -5.35     -5.35    2.040e-03   1.544e-03  -4.957e-04
+Gypsum           -0.00    -4.60     -4.60    1.112e-03           0  -1.112e-03
+Halite            0.00     1.58      1.58    2.288e-01   2.321e-01   3.235e-03
+Hexahydrite      -0.40    -1.96     -1.57    0.000e+00           0   0.000e+00
 Kieserite        -0.81    -1.08     -0.27    0.000e+00           0   0.000e+00
-Polyhalite        0.00   -13.74    -13.74    1.174e-03   1.371e-03   1.973e-04
+Polyhalite        0.00   -13.74    -13.74    1.172e-03   1.369e-03   1.969e-04
 
 -----------------------------Solution composition------------------------------
 
 	Elements           Molality       Moles
 
 	Br                4.542e-02   4.401e-04
-	C                 7.523e-03   7.289e-05
-	Ca                4.611e-03   4.468e-05
+	C                 9.222e-03   8.936e-05
+	Ca                4.617e-03   4.474e-05
 	Cl                6.294e+00   6.098e-02
-	K                 2.289e-01   2.218e-03
+	K                 2.293e-01   2.222e-03
 	Mg                2.756e+00   2.670e-02
-	Na                1.981e+00   1.920e-02
-	S                 5.659e-01   5.483e-03
+	Na                1.983e+00   1.921e-02
+	S                 5.653e-01   5.478e-03
 
 ----------------------------Description of solution----------------------------
 
-                                       pH  =   7.331      Charge balance
+                                       pH  =   7.378      Charge balance
                                        pe  =   4.000      Adjusted to redox equilibrium
-      Specific Conductance (�S/cm,  25�C)  = 183236
-                          Density (g/cm�)  =   1.25741
-                               Volume (L)  =   0.01081
-                        Activity of water  =   0.666
+      Specific Conductance (µS/cm,  25°C)  = 185142
+                          Density (g/cm³)  =   1.25892
+                               Volume (L)  =   0.01080
+                        Viscosity (mPa s)  =   3.70710
+                        Activity of water  =   0.667
                  Ionic strength (mol/kgw)  =   1.091e+01
                        Mass of water (kg)  =   9.689e-03
-                 Total alkalinity (eq/kg)  =   1.599e-02
-                       Total CO2 (mol/kg)  =   7.523e-03
-                         Temperature (�C)  =  25.00
+                 Total alkalinity (eq/kg)  =   1.950e-02
+                       Total CO2 (mol/kg)  =   9.222e-03
+                         Temperature (°C)  =  25.00
                   Electrical balance (eq)  =   2.359e-03
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   1.60
-                               Iterations  =  10
+                               Iterations  =  13
                          Gamma iterations  =   4
-                      Osmotic coefficient  =   1.89626
+                      Osmotic coefficient  =   1.89560
                          Density of water  =   0.99704
-                                  Total H  = 1.075650e+00
-                                  Total O  = 5.599801e-01
+                                  Total H  = 1.075657e+00
+                                  Total O  = 5.600119e-01
 
 ----------------------------Distribution of species----------------------------
 
                                                     MacInnes  MacInnes
                                 MacInnes       Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm�/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
-   OH-             3.878e-06   1.445e-07    -5.411    -6.840    -1.429     10.86
-   H+              2.157e-09   4.669e-08    -8.666    -7.331     1.335      0.00
+   OH-             4.322e-06   1.613e-07    -5.364    -6.792    -1.428     10.86
+   H+              1.934e-09   4.184e-08    -8.713    -7.378     1.335      0.00
    H2O             5.551e+01   6.665e-01     1.744    -0.176     0.000     18.07
 Br            4.542e-02
-   Br-             4.542e-02   6.020e-02    -1.343    -1.220     0.122     26.51
-C(4)          7.523e-03
-   MgCO3           5.931e-03   5.931e-03    -2.227    -2.227     0.000    -17.09
-   HCO3-           9.926e-04   6.997e-05    -3.003    -4.155    -1.152     45.86
-   CO3-2           5.965e-04   6.862e-08    -3.224    -7.164    -3.939     14.73
-   CO2             2.727e-06   1.076e-05    -5.564    -4.968     0.596     34.43
-Ca            4.611e-03
-   Ca+2            4.611e-03   4.593e-02    -2.336    -1.338     0.998    -12.42
+   Br-             4.542e-02   6.019e-02    -1.343    -1.220     0.122     26.51
+C(4)          9.222e-03
+   MgCO3           7.372e-03   7.372e-03    -2.132    -2.132     0.000    -17.09
+   HCO3-           1.107e-03   7.810e-05    -2.956    -4.107    -1.151     37.14
+   CO3-2           7.413e-04   8.547e-08    -3.130    -7.068    -3.938     14.21
+   CO2             2.728e-06   1.076e-05    -5.564    -4.968     0.596     34.43
+Ca            4.617e-03
+   Ca+2            4.617e-03   4.595e-02    -2.336    -1.338     0.998    -12.43
 Cl            6.294e+00
-   Cl-             6.294e+00   4.725e+00     0.799     0.674    -0.125     20.69
-K             2.289e-01
-   K+              2.289e-01   2.914e-01    -0.640    -0.535     0.105     14.25
+   Cl-             6.294e+00   4.724e+00     0.799     0.674    -0.125     20.69
+K             2.293e-01
+   K+              2.293e-01   2.918e-01    -0.640    -0.535     0.105     14.24
 Mg            2.756e+00
-   Mg+2            2.748e+00   1.020e+02     0.439     2.009     1.570    -15.68
-   MgCO3           5.931e-03   5.931e-03    -2.227    -2.227     0.000    -17.09
-   MgOH+           1.938e-03   2.260e-03    -2.713    -2.646     0.067     (0)  
-Na            1.981e+00
-   Na+             1.981e+00   8.076e+00     0.297     0.907     0.610      2.18
-S(6)          5.659e-01
-   SO4-2           5.659e-01   1.221e-03    -0.247    -2.913    -2.666     30.45
-   HSO4-           5.439e-09   5.430e-09    -8.264    -8.265    -0.001     42.42
+   Mg+2            2.746e+00   1.018e+02     0.439     2.008     1.569    -15.68
+   MgCO3           7.372e-03   7.372e-03    -2.132    -2.132     0.000    -17.09
+   MgOH+           2.160e-03   2.517e-03    -2.666    -2.599     0.067     (0)  
+Na            1.983e+00
+   Na+             1.983e+00   8.077e+00     0.297     0.907     0.610      2.18
+S(6)          5.653e-01
+   SO4-2           5.653e-01   1.220e-03    -0.248    -2.913    -2.666     28.27
+   HSO4-           4.875e-09   4.864e-09    -8.312    -8.313    -0.001     42.42
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
   Anhydrite         0.00     -4.25   -4.25  CaSO4
-  Aragonite        -0.28     -8.50   -8.22  CaCO3
+  Aragonite        -0.19     -8.41   -8.22  CaCO3
   Arcanite         -2.10     -3.98   -1.88  K2SO4
-  Artinite          1.31     20.97   19.66  Mg2CO3(OH)2:3H2O
+  Artinite          1.50     21.16   19.66  Mg2CO3(OH)2:3H2O
   Bischofite       -2.29      2.30    4.59  MgCl2:6H2O
   Bloedite         -0.36     -2.71   -2.35  Na2Mg(SO4)2:4H2O
-  Brucite          -0.79    -11.67  -10.88  Mg(OH)2
-  Burkeite         -6.78     -7.55   -0.77  Na6CO3(SO4)2
-  Calcite           0.00     -8.50   -8.50  CaCO3
+  Brucite          -0.70    -11.58  -10.88  Mg(OH)2
+  Burkeite         -6.68     -7.45   -0.77  Na6CO3(SO4)2
+  Calcite           0.00     -8.41   -8.41  CaCO3
   Carnallite       -1.98      2.44    4.42  KMgCl3:6H2O
   CO2(g)           -3.50     -4.97   -1.47  CO2	 Pressure   0.0 atm, phi 1.000
-  Dolomite          3.43    -13.66  -17.08  CaMg(CO3)2
+  Dolomite          3.62    -13.47  -17.09  CaMg(CO3)2
   Epsomite         -0.29     -2.14   -1.85  MgSO4:7H2O
-  Gaylussite       -5.31    -14.73   -9.42  CaNa2(CO3)2:5H2O
-  Glaserite        -2.72     -6.53   -3.80  NaK3(SO4)2
+  Gaylussite       -5.12    -14.54   -9.42  CaNa2(CO3)2:5H2O
+  Glaserite        -2.72     -6.52   -3.80  NaK3(SO4)2
   Glauberite        0.00     -5.35   -5.35  Na2Ca(SO4)2
   Goergeyite        3.95    -25.42  -29.37  K2Ca5(SO4)6H2O
   Gypsum           -0.00     -4.60   -4.60  CaSO4:2H2O
   H2O(g)           -1.68     -0.18    1.50  H2O
   Halite            0.00      1.58    1.58  NaCl
-  Hexahydrite      -0.39     -1.96   -1.57  MgSO4:6H2O
-  Huntite           7.15     17.39   10.24  CaMg3(CO3)4
+  Hexahydrite      -0.40     -1.96   -1.57  MgSO4:6H2O
+  Huntite           7.53     17.77   10.24  CaMg3(CO3)4
   Kainite          -1.10     -1.29   -0.19  KMgClSO4:3H2O
-  Kalicinite       -5.09    -15.03   -9.94  KHCO3
+  Kalicinite       -5.04    -14.98   -9.94  KHCO3
   Kieserite        -0.81     -1.08   -0.27  MgSO4:H2O
   Labile_S         -1.13     -6.80   -5.67  Na4Ca(SO4)3:2H2O
   Leonhardite      -0.72     -1.61   -0.89  MgSO4:4H2O
   Leonite          -1.61     -5.59   -3.98  K2Mg(SO4)2:4H2O
-  Magnesite         2.68     -5.15   -7.83  MgCO3
+  Magnesite         2.77     -5.06   -7.83  MgCO3
   MgCl2_2H2O      -11.55      3.00   14.56  MgCl2:2H2O
   MgCl2_4H2O       -4.33      2.65    6.98  MgCl2:4H2O
   Mirabilite       -1.62     -2.86   -1.24  Na2SO4:10H2O
-  Misenite        -57.86    -68.66  -10.81  K8H6(SO4)7
-  Nahcolite        -2.85    -13.59  -10.74  NaHCO3
-  Natron           -6.29     -7.11   -0.82  Na2CO3:10H2O
-  Nesquehonite     -0.52     -5.68   -5.17  MgCO3:3H2O
+  Misenite        -58.14    -68.94  -10.81  K8H6(SO4)7
+  Nahcolite        -2.80    -13.54  -10.74  NaHCO3
+  Natron           -6.19     -7.02   -0.82  Na2CO3:10H2O
+  Nesquehonite     -0.42     -5.59   -5.17  MgCO3:3H2O
   Pentahydrite     -0.50     -1.79   -1.28  MgSO4:5H2O
-  Pirssonite       -4.97    -14.20   -9.23  Na2Ca(CO3)2:2H2O
+  Pirssonite       -4.78    -14.01   -9.23  Na2Ca(CO3)2:2H2O
   Polyhalite        0.00    -13.74  -13.74  K2MgCa2(SO4)4:2H2O
-  Portlandite      -9.83    -15.02   -5.19  Ca(OH)2
+  Portlandite      -9.73    -14.92   -5.19  Ca(OH)2
   Schoenite        -1.62     -5.95   -4.33  K2Mg(SO4)2:6H2O
   Sylvite          -0.76      0.14    0.90  KCl
   Syngenite        -1.98     -8.41   -6.43  K2Ca(SO4)2:H2O
   Thenardite       -0.80     -1.10   -0.30  Na2SO4
-  Trona            -7.90    -19.29  -11.38  Na3H(CO3)2:2H2O
+  Trona            -7.76    -19.15  -11.38  Na3H(CO3)2:2H2O
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -3542,135 +3564,136 @@ Reaction 1.
                                                       Moles in assemblage
 Phase               SI  log IAP  log K(T, P)   Initial       Final       Delta
 
-Anhydrite         0.00    -4.25     -4.25    1.200e-03   1.428e-03   2.283e-04
+Anhydrite         0.00    -4.25     -4.25    1.228e-03   1.460e-03   2.317e-04
 Bischofite       -2.23     2.36      4.59    0.000e+00           0   0.000e+00
-CO2(g)           -3.50    -4.97     -1.47    1.000e+01   1.000e+01   5.666e-07
-Calcite           0.00    -8.50     -8.50    3.026e-04   2.912e-04  -1.140e-05
+CO2(g)           -3.50    -4.97     -1.47    1.000e+01   1.000e+01   6.284e-07
+Calcite           0.00    -8.41     -8.41    2.856e-04   2.716e-04  -1.398e-05
 Carnallite       -1.96     2.46      4.42    0.000e+00           0   0.000e+00
 Epsomite         -0.23    -2.08     -1.85    0.000e+00           0   0.000e+00
-Glauberite       -0.00    -5.35     -5.35    1.552e-03   9.538e-04  -5.985e-04
+Glauberite        0.00    -5.35     -5.35    1.544e-03   9.450e-04  -5.993e-04
 Gypsum           -0.01    -4.61     -4.60    0.000e+00           0   0.000e+00
 Halite            0.00     1.58      1.58    2.321e-01   2.356e-01   3.547e-03
 Hexahydrite      -0.33    -1.90     -1.57    0.000e+00           0   0.000e+00
 Kieserite        -0.73    -1.00     -0.27    0.000e+00           0   0.000e+00
-Polyhalite       -0.00   -13.74    -13.74    1.371e-03   1.565e-03   1.942e-04
+Polyhalite        0.00   -13.74    -13.74    1.369e-03   1.563e-03   1.942e-04
 
 -----------------------------Solution composition------------------------------
 
 	Elements           Molality       Moles
 
 	Br                4.814e-02   4.401e-04
-	C                 9.159e-03   8.373e-05
-	Ca                4.145e-03   3.789e-05
+	C                 1.123e-02   1.027e-04
+	Ca                4.151e-03   3.795e-05
 	Cl                6.283e+00   5.744e-02
-	K                 2.001e-01   1.830e-03
-	Mg                2.899e+00   2.651e-02
-	Na                1.843e+00   1.685e-02
-	S                 6.208e-01   5.675e-03
+	K                 2.005e-01   1.833e-03
+	Mg                2.900e+00   2.651e-02
+	Na                1.845e+00   1.686e-02
+	S                 6.200e-01   5.668e-03
 
 ----------------------------Description of solution----------------------------
 
-                                       pH  =   7.338      Charge balance
+                                       pH  =   7.386      Charge balance
                                        pe  =   4.000      Adjusted to redox equilibrium
-      Specific Conductance (�S/cm,  25�C)  = 178009
-                          Density (g/cm�)  =   1.26201
-                               Volume (L)  =   0.01020
+      Specific Conductance (µS/cm,  25°C)  = 180044
+                          Density (g/cm³)  =   1.26371
+                               Volume (L)  =   0.01018
+                        Viscosity (mPa s)  =   3.94431
                         Activity of water  =   0.660
                  Ionic strength (mol/kgw)  =   1.122e+01
                        Mass of water (kg)  =   9.142e-03
-                 Total alkalinity (eq/kg)  =   1.944e-02
-                       Total CO2 (mol/kg)  =   9.159e-03
-                         Temperature (�C)  =  25.00
+                 Total alkalinity (eq/kg)  =   2.372e-02
+                       Total CO2 (mol/kg)  =   1.123e-02
+                         Temperature (°C)  =  25.00
                   Electrical balance (eq)  =   2.359e-03
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   1.67
-                               Iterations  =   8
+                               Iterations  =   9
                          Gamma iterations  =   3
-                      Osmotic coefficient  =   1.93884
+                      Osmotic coefficient  =   1.93803
                          Density of water  =   0.99704
-                                  Total H  = 1.014873e+00
-                                  Total O  = 5.303921e-01
+                                  Total H  = 1.014881e+00
+                                  Total O  = 5.304248e-01
 
 ----------------------------Distribution of species----------------------------
 
                                                     MacInnes  MacInnes
                                 MacInnes       Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm�/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
-   OH-             4.363e-06   1.454e-07    -5.360    -6.837    -1.477     11.25
-   H+              1.967e-09   4.592e-08    -8.706    -7.338     1.368      0.00
-   H2O             5.551e+01   6.599e-01     1.744    -0.181     0.000     18.07
+   OH-             4.862e-06   1.623e-07    -5.313    -6.790    -1.476     11.24
+   H+              1.765e-09   4.115e-08    -8.753    -7.386     1.368      0.00
+   H2O             5.551e+01   6.600e-01     1.744    -0.180     0.000     18.07
 Br            4.814e-02
-   Br-             4.814e-02   6.534e-02    -1.317    -1.185     0.133     26.52
-C(4)          9.159e-03
-   MgCO3           7.298e-03   7.298e-03    -2.137    -2.137     0.000    -17.09
-   HCO3-           1.105e-03   7.044e-05    -2.957    -4.152    -1.195     46.42
-   CO3-2           7.532e-04   7.023e-08    -3.123    -7.153    -4.030     15.09
-   CO2             2.638e-06   1.076e-05    -5.579    -4.968     0.611     34.43
-Ca            4.145e-03
-   Ca+2            4.145e-03   4.488e-02    -2.383    -1.348     1.035    -12.31
+   Br-             4.814e-02   6.533e-02    -1.317    -1.185     0.133     26.52
+C(4)          1.123e-02
+   MgCO3           9.066e-03   9.066e-03    -2.043    -2.043     0.000    -17.09
+   HCO3-           1.231e-03   7.862e-05    -2.910    -4.104    -1.195     37.37
+   CO3-2           9.355e-04   8.747e-08    -3.029    -7.058    -4.029     14.53
+   CO2             2.639e-06   1.076e-05    -5.579    -4.968     0.610     34.43
+Ca            4.151e-03
+   Ca+2            4.151e-03   4.490e-02    -2.382    -1.348     1.034    -12.31
 Cl            6.283e+00
-   Cl-             6.283e+00   4.780e+00     0.798     0.679    -0.119     20.72
-K             2.001e-01
-   K+              2.001e-01   2.623e-01    -0.699    -0.581     0.117     14.38
-Mg            2.899e+00
-   Mg+2            2.890e+00   1.226e+02     0.461     2.089     1.628    -15.55
-   MgCO3           7.298e-03   7.298e-03    -2.137    -2.137     0.000    -17.09
-   MgOH+           2.230e-03   2.736e-03    -2.652    -2.563     0.089     (0)  
-Na            1.843e+00
-   Na+             1.843e+00   7.983e+00     0.265     0.902     0.637      2.24
-S(6)          6.208e-01
-   SO4-2           6.208e-01   1.249e-03    -0.207    -2.903    -2.696     30.68
-   HSO4-           5.238e-09   5.466e-09    -8.281    -8.262     0.018     42.44
+   Cl-             6.283e+00   4.779e+00     0.798     0.679    -0.119     20.72
+K             2.005e-01
+   K+              2.005e-01   2.627e-01    -0.698    -0.581     0.117     14.38
+Mg            2.900e+00
+   Mg+2            2.888e+00   1.223e+02     0.461     2.087     1.627    -15.55
+   MgCO3           9.066e-03   9.066e-03    -2.043    -2.043     0.000    -17.09
+   MgOH+           2.484e-03   3.045e-03    -2.605    -2.516     0.088     (0)  
+Na            1.845e+00
+   Na+             1.845e+00   7.984e+00     0.266     0.902     0.636      2.24
+S(6)          6.200e-01
+   SO4-2           6.200e-01   1.249e-03    -0.208    -2.903    -2.696     28.44
+   HSO4-           4.695e-09   4.896e-09    -8.328    -8.310     0.018     42.44
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
   Anhydrite         0.00     -4.25   -4.25  CaSO4
-  Aragonite        -0.28     -8.50   -8.22  CaCO3
-  Arcanite         -2.19     -4.07   -1.88  K2SO4
-  Artinite          1.48     21.14   19.66  Mg2CO3(OH)2:3H2O
+  Aragonite        -0.19     -8.41   -8.22  CaCO3
+  Arcanite         -2.19     -4.06   -1.88  K2SO4
+  Artinite          1.66     21.32   19.66  Mg2CO3(OH)2:3H2O
   Bischofite       -2.23      2.36    4.59  MgCl2:6H2O
   Bloedite         -0.29     -2.64   -2.35  Na2Mg(SO4)2:4H2O
-  Brucite          -0.71    -11.59  -10.88  Mg(OH)2
-  Burkeite         -6.78     -7.55   -0.77  Na6CO3(SO4)2
-  Calcite           0.00     -8.50   -8.50  CaCO3
+  Brucite          -0.61    -11.49  -10.88  Mg(OH)2
+  Burkeite         -6.68     -7.45   -0.77  Na6CO3(SO4)2
+  Calcite           0.00     -8.41   -8.41  CaCO3
   Carnallite       -1.96      2.46    4.42  KMgCl3:6H2O
   CO2(g)           -3.50     -4.97   -1.47  CO2	 Pressure   0.0 atm, phi 1.000
-  Dolomite          3.52    -13.57  -17.08  CaMg(CO3)2
+  Dolomite          3.71    -13.38  -17.09  CaMg(CO3)2
   Epsomite         -0.23     -2.08   -1.85  MgSO4:7H2O
-  Gaylussite       -5.33    -14.75   -9.42  CaNa2(CO3)2:5H2O
-  Glaserite        -2.85     -6.65   -3.80  NaK3(SO4)2
-  Glauberite       -0.00     -5.35   -5.35  Na2Ca(SO4)2
+  Gaylussite       -5.14    -14.56   -9.42  CaNa2(CO3)2:5H2O
+  Glaserite        -2.84     -6.65   -3.80  NaK3(SO4)2
+  Glauberite        0.00     -5.35   -5.35  Na2Ca(SO4)2
   Goergeyite        3.87    -25.50  -29.37  K2Ca5(SO4)6H2O
   Gypsum           -0.01     -4.61   -4.60  CaSO4:2H2O
   H2O(g)           -1.68     -0.18    1.50  H2O
   Halite            0.00      1.58    1.58  NaCl
   Hexahydrite      -0.33     -1.90   -1.57  MgSO4:6H2O
-  Huntite           7.42     17.66   10.24  CaMg3(CO3)4
+  Huntite           7.80     18.04   10.24  CaMg3(CO3)4
   Kainite          -1.07     -1.26   -0.19  KMgClSO4:3H2O
-  Kalicinite       -5.13    -15.07   -9.94  KHCO3
+  Kalicinite       -5.08    -15.02   -9.94  KHCO3
   Kieserite        -0.73     -1.00   -0.27  MgSO4:H2O
   Labile_S         -1.14     -6.81   -5.67  Na4Ca(SO4)3:2H2O
   Leonhardite      -0.65     -1.54   -0.89  MgSO4:4H2O
   Leonite          -1.62     -5.60   -3.98  K2Mg(SO4)2:4H2O
-  Magnesite         2.77     -5.06   -7.83  MgCO3
+  Magnesite         2.86     -4.97   -7.83  MgCO3
   MgCl2_2H2O      -11.47      3.09   14.56  MgCl2:2H2O
-  MgCl2_4H2O       -4.25      2.73    6.98  MgCl2:4H2O
+  MgCl2_4H2O       -4.25      2.72    6.98  MgCl2:4H2O
   Mirabilite       -1.66     -2.90   -1.24  Na2SO4:10H2O
-  Misenite        -58.19    -69.00  -10.81  K8H6(SO4)7
-  Nahcolite        -2.85    -13.59  -10.74  NaHCO3
-  Natron           -6.33     -7.15   -0.82  Na2CO3:10H2O
-  Nesquehonite     -0.44     -5.61   -5.17  MgCO3:3H2O
+  Misenite        -58.48    -69.28  -10.81  K8H6(SO4)7
+  Nahcolite        -2.80    -13.54  -10.74  NaHCO3
+  Natron           -6.23     -7.06   -0.82  Na2CO3:10H2O
+  Nesquehonite     -0.35     -5.51   -5.17  MgCO3:3H2O
   Pentahydrite     -0.43     -1.72   -1.28  MgSO4:5H2O
-  Pirssonite       -4.98    -14.21   -9.23  Na2Ca(CO3)2:2H2O
-  Polyhalite       -0.00    -13.74  -13.74  K2MgCa2(SO4)4:2H2O
-  Portlandite      -9.83    -15.02   -5.19  Ca(OH)2
+  Pirssonite       -4.79    -14.02   -9.23  Na2Ca(CO3)2:2H2O
+  Polyhalite        0.00    -13.74  -13.74  K2MgCa2(SO4)4:2H2O
+  Portlandite      -9.74    -14.93   -5.19  Ca(OH)2
   Schoenite        -1.64     -5.96   -4.33  K2Mg(SO4)2:6H2O
   Sylvite          -0.80      0.10    0.90  KCl
   Syngenite        -2.07     -8.50   -6.43  K2Ca(SO4)2:H2O
   Thenardite       -0.80     -1.10   -0.30  Na2SO4
-  Trona            -7.92    -19.30  -11.38  Na3H(CO3)2:2H2O
+  Trona            -7.77    -19.16  -11.38  Na3H(CO3)2:2H2O
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -3700,135 +3723,136 @@ Reaction 1.
                                                       Moles in assemblage
 Phase               SI  log IAP  log K(T, P)   Initial       Final       Delta
 
-Anhydrite         0.00    -4.25     -4.25    1.428e-03   1.738e-03   3.101e-04
-Bischofite       -2.16     2.44      4.59    0.000e+00           0   0.000e+00
-CO2(g)           -3.50    -4.97     -1.47    1.000e+01   1.000e+01   7.012e-07
-Calcite           0.00    -8.50     -8.50    2.912e-04   2.754e-04  -1.574e-05
+Anhydrite         0.00    -4.25     -4.25    1.460e-03   1.775e-03   3.145e-04
+Bischofite       -2.16     2.43      4.59    0.000e+00           0   0.000e+00
+CO2(g)           -3.50    -4.97     -1.47    1.000e+01   1.000e+01   7.767e-07
+Calcite           0.00    -8.41     -8.41    2.716e-04   2.523e-04  -1.927e-05
 Carnallite       -1.94     2.49      4.42    0.000e+00           0   0.000e+00
-Epsomite         -0.16    -2.01     -1.85    0.000e+00           0   0.000e+00
-Glauberite        0.00    -5.35     -5.35    9.538e-04   3.122e-04  -6.416e-04
+Epsomite         -0.17    -2.01     -1.85    0.000e+00           0   0.000e+00
+Glauberite        0.00    -5.35     -5.35    9.450e-04   3.026e-04  -6.425e-04
 Gypsum           -0.02    -4.62     -4.60    0.000e+00           0   0.000e+00
-Halite            0.00     1.58      1.58    2.356e-01   2.392e-01   3.565e-03
+Halite            0.00     1.58      1.58    2.356e-01   2.392e-01   3.564e-03
 Hexahydrite      -0.26    -1.83     -1.57    0.000e+00           0   0.000e+00
 Kieserite        -0.63    -0.90     -0.27    0.000e+00           0   0.000e+00
-Polyhalite        0.00   -13.74    -13.74    1.565e-03   1.742e-03   1.768e-04
+Polyhalite        0.00   -13.74    -13.74    1.563e-03   1.740e-03   1.768e-04
 
 -----------------------------Solution composition------------------------------
 
 	Elements           Molality       Moles
 
 	Br                5.121e-02   4.401e-04
-	C                 1.149e-02   9.877e-05
-	Ca                3.669e-03   3.153e-05
+	C                 1.410e-02   1.212e-04
+	Ca                3.676e-03   3.160e-05
 	Cl                6.268e+00   5.387e-02
-	K                 1.717e-01   1.476e-03
+	K                 1.722e-01   1.480e-03
 	Mg                3.063e+00   2.633e-02
-	Na                1.695e+00   1.456e-02
-	S                 6.912e-01   5.941e-03
+	Na                1.697e+00   1.458e-02
+	S                 6.901e-01   5.931e-03
 
 ----------------------------Description of solution----------------------------
 
-                                       pH  =   7.347      Charge balance
+                                       pH  =   7.394      Charge balance
                                        pe  =   4.000      Adjusted to redox equilibrium
-      Specific Conductance (�S/cm,  25�C)  = 172130
-                          Density (g/cm�)  =   1.26782
-                               Volume (L)  =   0.00958
+      Specific Conductance (µS/cm,  25°C)  = 174324
+                          Density (g/cm³)  =   1.26978
+                               Volume (L)  =   0.00957
+                        Viscosity (mPa s)  =   4.24936
                         Activity of water  =   0.652
-                 Ionic strength (mol/kgw)  =   1.159e+01
+                 Ionic strength (mol/kgw)  =   1.158e+01
                        Mass of water (kg)  =   8.595e-03
-                 Total alkalinity (eq/kg)  =   2.434e-02
-                       Total CO2 (mol/kg)  =   1.149e-02
-                         Temperature (�C)  =  25.00
+                 Total alkalinity (eq/kg)  =   2.972e-02
+                       Total CO2 (mol/kg)  =   1.410e-02
+                         Temperature (°C)  =  25.00
                   Electrical balance (eq)  =   2.359e-03
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   1.75
-                               Iterations  =   8
+                               Iterations  =   9
                          Gamma iterations  =   3
-                      Osmotic coefficient  =   1.98737
+                      Osmotic coefficient  =   1.98633
                          Density of water  =   0.99704
-                                  Total H  = 9.541661e-01
-                                  Total O  = 5.011480e-01
+                                  Total H  = 9.541735e-01
+                                  Total O  = 5.011807e-01
 
 ----------------------------Distribution of species----------------------------
 
                                                     MacInnes  MacInnes
                                 MacInnes       Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm�/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
-   OH-             4.978e-06   1.466e-07    -5.303    -6.834    -1.531     11.70
-   H+              1.763e-09   4.503e-08    -8.754    -7.347     1.407      0.00
-   H2O             5.551e+01   6.520e-01     1.744    -0.186     0.000     18.07
+   OH-             5.545e-06   1.636e-07    -5.256    -6.786    -1.530     11.70
+   H+              1.583e-09   4.035e-08    -8.801    -7.394     1.406      0.00
+   H2O             5.551e+01   6.521e-01     1.744    -0.186     0.000     18.07
 Br            5.121e-02
-   Br-             5.121e-02   7.146e-02    -1.291    -1.146     0.145     26.54
-C(4)          1.149e-02
-   MgCO3           9.255e-03   9.255e-03    -2.034    -2.034     0.000    -17.09
-   HCO3-           1.256e-03   7.098e-05    -2.901    -4.149    -1.248     47.08
-   CO3-2           9.775e-04   7.219e-08    -3.010    -7.142    -4.132     15.50
-   CO2             2.531e-06   1.076e-05    -5.597    -4.968     0.629     34.43
-Ca            3.669e-03
-   Ca+2            3.669e-03   4.366e-02    -2.435    -1.360     1.076    -12.17
+   Br-             5.121e-02   7.144e-02    -1.291    -1.146     0.145     26.54
+C(4)          1.410e-02
+   MgCO3           1.149e-02   1.149e-02    -1.940    -1.940     0.000    -17.09
+   HCO3-           1.399e-03   7.922e-05    -2.854    -4.101    -1.247     37.64
+   CO3-2           1.213e-03   8.990e-08    -2.916    -7.046    -4.130     14.91
+   CO2             2.533e-06   1.076e-05    -5.596    -4.968     0.628     34.43
+Ca            3.676e-03
+   Ca+2            3.676e-03   4.368e-02    -2.435    -1.360     1.075    -12.17
 Cl            6.268e+00
-   Cl-             6.268e+00   4.846e+00     0.797     0.685    -0.112     20.75
-K             1.717e-01
-   K+              1.717e-01   2.325e-01    -0.765    -0.634     0.132     14.54
+   Cl-             6.268e+00   4.845e+00     0.797     0.685    -0.112     20.75
+K             1.722e-01
+   K+              1.722e-01   2.330e-01    -0.764    -0.633     0.131     14.54
 Mg            3.063e+00
-   Mg+2            3.051e+00   1.513e+02     0.485     2.180     1.695    -15.39
-   MgCO3           9.255e-03   9.255e-03    -2.034    -2.034     0.000    -17.09
-   MgOH+           2.615e-03   3.401e-03    -2.582    -2.468     0.114     (0)  
-Na            1.695e+00
-   Na+             1.695e+00   7.874e+00     0.229     0.896     0.667      2.30
-S(6)          6.912e-01
-   SO4-2           6.912e-01   1.284e-03    -0.160    -2.891    -2.731     30.94
-   HSO4-           5.034e-09   5.508e-09    -8.298    -8.259     0.039     42.46
+   Mg+2            3.049e+00   1.508e+02     0.484     2.178     1.694    -15.39
+   MgCO3           1.149e-02   1.149e-02    -1.940    -1.940     0.000    -17.09
+   MgOH+           2.911e-03   3.783e-03    -2.536    -2.422     0.114     (0)  
+Na            1.697e+00
+   Na+             1.697e+00   7.876e+00     0.230     0.896     0.667      2.30
+S(6)          6.901e-01
+   SO4-2           6.901e-01   1.284e-03    -0.161    -2.892    -2.730     28.65
+   HSO4-           4.512e-09   4.934e-09    -8.346    -8.307     0.039     42.46
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
   Anhydrite         0.00     -4.25   -4.25  CaSO4
-  Aragonite        -0.28     -8.50   -8.22  CaCO3
+  Aragonite        -0.19     -8.41   -8.22  CaCO3
   Arcanite         -2.28     -4.16   -1.88  K2SO4
-  Artinite          1.66     21.32   19.66  Mg2CO3(OH)2:3H2O
-  Bischofite       -2.16      2.44    4.59  MgCl2:6H2O
+  Artinite          1.85     21.51   19.66  Mg2CO3(OH)2:3H2O
+  Bischofite       -2.16      2.43    4.59  MgCl2:6H2O
   Bloedite         -0.21     -2.55   -2.35  Na2Mg(SO4)2:4H2O
-  Brucite          -0.61    -11.49  -10.88  Mg(OH)2
-  Burkeite         -6.78     -7.55   -0.77  Na6CO3(SO4)2
-  Calcite           0.00     -8.50   -8.50  CaCO3
+  Brucite          -0.51    -11.39  -10.88  Mg(OH)2
+  Burkeite         -6.68     -7.45   -0.77  Na6CO3(SO4)2
+  Calcite           0.00     -8.41   -8.41  CaCO3
   Carnallite       -1.94      2.49    4.42  KMgCl3:6H2O
   CO2(g)           -3.50     -4.97   -1.47  CO2	 Pressure   0.0 atm, phi 1.000
-  Dolomite          3.62    -13.46  -17.08  CaMg(CO3)2
-  Epsomite         -0.16     -2.01   -1.85  MgSO4:7H2O
-  Gaylussite       -5.36    -14.78   -9.42  CaNa2(CO3)2:5H2O
-  Glaserite        -2.98     -6.79   -3.80  NaK3(SO4)2
+  Dolomite          3.81    -13.27  -17.09  CaMg(CO3)2
+  Epsomite         -0.17     -2.01   -1.85  MgSO4:7H2O
+  Gaylussite       -5.17    -14.59   -9.42  CaNa2(CO3)2:5H2O
+  Glaserite        -2.98     -6.78   -3.80  NaK3(SO4)2
   Glauberite        0.00     -5.35   -5.35  Na2Ca(SO4)2
   Goergeyite        3.77    -25.60  -29.37  K2Ca5(SO4)6H2O
   Gypsum           -0.02     -4.62   -4.60  CaSO4:2H2O
   H2O(g)           -1.69     -0.19    1.50  H2O
   Halite            0.00      1.58    1.58  NaCl
   Hexahydrite      -0.26     -1.83   -1.57  MgSO4:6H2O
-  Huntite           7.73     17.97   10.24  CaMg3(CO3)4
+  Huntite           8.11     18.35   10.24  CaMg3(CO3)4
   Kainite          -1.02     -1.22   -0.19  KMgClSO4:3H2O
-  Kalicinite       -5.18    -15.12   -9.94  KHCO3
+  Kalicinite       -5.13    -15.07   -9.94  KHCO3
   Kieserite        -0.63     -0.90   -0.27  MgSO4:H2O
   Labile_S         -1.15     -6.82   -5.67  Na4Ca(SO4)3:2H2O
-  Leonhardite      -0.57     -1.45   -0.89  MgSO4:4H2O
+  Leonhardite      -0.57     -1.46   -0.89  MgSO4:4H2O
   Leonite          -1.63     -5.61   -3.98  K2Mg(SO4)2:4H2O
-  Magnesite         2.87     -4.96   -7.83  MgCO3
+  Magnesite         2.97     -4.87   -7.83  MgCO3
   MgCl2_2H2O      -11.38      3.18   14.56  MgCl2:2H2O
   MgCl2_4H2O       -4.17      2.81    6.98  MgCl2:4H2O
   Mirabilite       -1.72     -2.96   -1.24  Na2SO4:10H2O
-  Misenite        -58.58    -69.39  -10.81  K8H6(SO4)7
-  Nahcolite        -2.85    -13.59  -10.74  NaHCO3
-  Natron           -6.38     -7.21   -0.82  Na2CO3:10H2O
-  Nesquehonite     -0.35     -5.52   -5.17  MgCO3:3H2O
+  Misenite        -58.86    -69.67  -10.81  K8H6(SO4)7
+  Nahcolite        -2.80    -13.54  -10.74  NaHCO3
+  Natron           -6.29     -7.11   -0.82  Na2CO3:10H2O
+  Nesquehonite     -0.26     -5.42   -5.17  MgCO3:3H2O
   Pentahydrite     -0.36     -1.64   -1.28  MgSO4:5H2O
-  Pirssonite       -4.99    -14.22   -9.23  Na2Ca(CO3)2:2H2O
+  Pirssonite       -4.80    -14.03   -9.23  Na2Ca(CO3)2:2H2O
   Polyhalite        0.00    -13.74  -13.74  K2MgCa2(SO4)4:2H2O
-  Portlandite      -9.84    -15.03   -5.19  Ca(OH)2
+  Portlandite      -9.74    -14.93   -5.19  Ca(OH)2
   Schoenite        -1.66     -5.98   -4.33  K2Mg(SO4)2:6H2O
   Sylvite          -0.85      0.05    0.90  KCl
-  Syngenite        -2.17     -8.60   -6.43  K2Ca(SO4)2:H2O
+  Syngenite        -2.16     -8.59   -6.43  K2Ca(SO4)2:H2O
   Thenardite       -0.80     -1.10   -0.30  Na2SO4
-  Trona            -7.93    -19.31  -11.38  Na3H(CO3)2:2H2O
+  Trona            -7.79    -19.17  -11.38  Na3H(CO3)2:2H2O
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -3841,7 +3865,3 @@ End of simulation.
 Reading input data for simulation 2.
 ------------------------------------
 
--------------------------------
-End of Run after 0.057 Seconds.
--------------------------------
-
diff --git a/ex18.out b/ex18.out
index 72831b48..e92ed683 100644
--- a/ex18.out
+++ b/ex18.out
@@ -117,16 +117,17 @@ Initial solution 1.	Recharge number 3
 
                                        pH  =   7.550    
                                        pe  =   0.000    
-      Specific Conductance (�S/cm,  10�C)  = 270
-                          Density (g/cm�)  =   0.99999
+      Specific Conductance (µS/cm,  10°C)  = 271
+                          Density (g/cm³)  =   0.99999
                                Volume (L)  =   1.00035
+                        Viscosity (mPa s)  =   1.31276
                         Activity of water  =   1.000
-                 Ionic strength (mol/kgw)  =   6.547e-03
+                 Ionic strength (mol/kgw)  =   6.543e-03
                        Mass of water (kg)  =   1.000e+00
                  Total alkalinity (eq/kg)  =   4.016e-03
                        Total CO2 (mol/kg)  =   4.300e-03
-                         Temperature (�C)  =   9.90
-                  Electrical balance (eq)  =   1.061e-04
+                         Temperature (°C)  =   9.90
+                  Electrical balance (eq)  =   1.063e-04
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   1.24
                                Iterations  =   8
                                   Total H  = 1.110164e+02
@@ -135,73 +136,74 @@ Initial solution 1.	Recharge number 3
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm�/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
    OH-             1.126e-07   1.034e-07    -6.948    -6.985    -0.037     -4.98
    H+              3.038e-08   2.818e-08    -7.517    -7.550    -0.033      0.00
    H2O             5.551e+01   9.999e-01     1.744    -0.000     0.000     18.02
 C(4)          4.300e-03
-   HCO3-           3.929e-03   3.622e-03    -2.406    -2.441    -0.035     23.19
-   CO2             2.970e-04   2.974e-04    -3.527    -3.527     0.001     33.66
-   MgHCO3+         3.098e-05   2.848e-05    -4.509    -4.545    -0.036      4.93
-   CaHCO3+         3.026e-05   2.793e-05    -4.519    -4.554    -0.035      8.96
-   CO3-2           5.766e-06   4.167e-06    -5.239    -5.380    -0.141     -7.22
-   CaCO3           4.729e-06   4.736e-06    -5.325    -5.325     0.001    -14.66
-   MgCO3           2.207e-06   2.210e-06    -5.656    -5.656     0.001    -17.07
+   HCO3-           3.929e-03   3.622e-03    -2.406    -2.441    -0.035     22.87
+   CO2             2.971e-04   2.974e-04    -3.527    -3.527     0.000     33.66
+   MgHCO3+         3.094e-05   2.845e-05    -4.510    -4.546    -0.036      4.93
+   CaHCO3+         3.027e-05   2.794e-05    -4.519    -4.554    -0.035      8.96
+   CO3-2           5.766e-06   4.167e-06    -5.239    -5.380    -0.141     -6.29
+   CaCO3           4.730e-06   4.737e-06    -5.325    -5.324     0.001    -14.66
+   MgCO3           2.204e-06   2.208e-06    -5.657    -5.656     0.001    -17.07
    FeHCO3+         2.086e-07   1.919e-07    -6.681    -6.717    -0.036     (0)  
-   FeCO3           5.287e-08   5.295e-08    -7.277    -7.276     0.001     (0)  
-   NaHCO3          4.088e-08   4.095e-08    -7.388    -7.388     0.001      1.80
+   FeCO3           5.288e-08   5.296e-08    -7.277    -7.276     0.001     (0)  
+   NaHCO3          2.455e-08   2.463e-08    -7.610    -7.608     0.002     28.00
    (CO2)2          9.408e-10   9.423e-10    -9.026    -9.026     0.001     67.31
-   NaCO3-          6.948e-10   6.391e-10    -9.158    -9.194    -0.036     -2.99
 Ca            1.200e-03
-   Ca+2            1.152e-03   8.322e-04    -2.939    -3.080    -0.141    -18.31
-   CaHCO3+         3.026e-05   2.793e-05    -4.519    -4.554    -0.035      8.96
-   CaSO4           1.288e-05   1.290e-05    -4.890    -4.889     0.001      6.78
-   CaCO3           4.729e-06   4.736e-06    -5.325    -5.325     0.001    -14.66
-   CaOH+           5.327e-09   4.900e-09    -8.274    -8.310    -0.036     (0)  
-   CaHSO4+         2.152e-12   1.980e-12   -11.667   -11.703    -0.036     (0)  
+   Ca+2            1.152e-03   8.324e-04    -2.938    -3.080    -0.141    -18.31
+   CaHCO3+         3.027e-05   2.794e-05    -4.519    -4.554    -0.035      8.96
+   CaSO4           1.277e-05   1.279e-05    -4.894    -4.893     0.001      6.78
+   CaCO3           4.730e-06   4.737e-06    -5.325    -5.324     0.001    -14.66
+   CaOH+           5.328e-09   4.901e-09    -8.273    -8.310    -0.036     (0)  
+   CaHSO4+         2.133e-12   1.962e-12   -11.671   -11.707    -0.036     (0)  
 Cl            2.000e-05
    Cl-             2.000e-05   1.838e-05    -4.699    -4.736    -0.037     17.40
    FeCl+           1.461e-11   1.344e-11   -10.835   -10.872    -0.036     (0)  
+   HCl             1.948e-13   1.960e-13   -12.711   -12.708     0.003     (0)  
 Fe(2)         1.000e-06
-   Fe+2            7.296e-07   5.297e-07    -6.137    -6.276    -0.139    -23.20
+   Fe+2            7.297e-07   5.298e-07    -6.137    -6.276    -0.139    -23.20
    FeHCO3+         2.086e-07   1.919e-07    -6.681    -6.717    -0.036     (0)  
-   FeCO3           5.287e-08   5.295e-08    -7.277    -7.276     0.001     (0)  
-   FeSO4           6.907e-09   6.917e-09    -8.161    -8.160     0.001     39.09
+   FeCO3           5.288e-08   5.296e-08    -7.277    -7.276     0.001     (0)  
+   FeSO4           6.846e-09   6.856e-09    -8.165    -8.164     0.001     39.09
    FeOH+           1.965e-09   1.811e-09    -8.707    -8.742    -0.036     (0)  
    FeCl+           1.461e-11   1.344e-11   -10.835   -10.872    -0.036     (0)  
    Fe(OH)2         1.369e-13   1.371e-13   -12.864   -12.863     0.001     (0)  
-   FeHSO4+         1.370e-15   1.260e-15   -14.863   -14.900    -0.036     (0)  
-   Fe(OH)3-        1.677e-16   1.545e-16   -15.775   -15.811    -0.036     (0)  
+   FeHSO4+         1.358e-15   1.249e-15   -14.867   -14.903    -0.036     (0)  
+   Fe(OH)3-        1.678e-16   1.546e-16   -15.775   -15.811    -0.036     (0)  
 H(0)          1.316e-18
    H2              6.579e-19   6.588e-19   -18.182   -18.181     0.001     28.63
 K             2.000e-05
    K+              1.999e-05   1.837e-05    -4.699    -4.736    -0.037      8.43
-   KSO4-           1.042e-08   9.604e-09    -7.982    -8.018    -0.035     33.57
+   KSO4-           9.288e-09   8.467e-09    -8.032    -8.072    -0.040     19.30
 Mg            1.010e-03
-   Mg+2            9.661e-04   7.009e-04    -3.015    -3.154    -0.139    -21.10
-   MgHCO3+         3.098e-05   2.848e-05    -4.509    -4.545    -0.036      4.93
-   MgSO4           1.070e-05   1.071e-05    -4.971    -4.970     0.001      5.11
-   MgCO3           2.207e-06   2.210e-06    -5.656    -5.656     0.001    -17.07
-   MgOH+           2.324e-08   2.147e-08    -7.634    -7.668    -0.034     (0)  
+   Mg+2            9.648e-04   7.000e-04    -3.016    -3.155    -0.139    -21.10
+   MgHCO3+         3.094e-05   2.845e-05    -4.510    -4.546    -0.036      4.93
+   MgSO4           1.203e-05   1.206e-05    -4.920    -4.918     0.001     -4.13
+   MgCO3           2.204e-06   2.208e-06    -5.657    -5.656     0.001    -17.07
+   MgOH+           2.321e-08   2.144e-08    -7.634    -7.669    -0.034     (0)  
+   Mg(SO4)2-2      7.112e-09   5.204e-09    -8.148    -8.284    -0.136     35.28
 Na            2.000e-05
-   Na+             1.995e-05   1.837e-05    -4.700    -4.736    -0.036     -2.42
-   NaHCO3          4.088e-08   4.095e-08    -7.388    -7.388     0.001      1.80
-   NaSO4-          8.867e-09   8.175e-09    -8.052    -8.087    -0.035     14.34
-   NaCO3-          6.948e-10   6.391e-10    -9.158    -9.194    -0.036     -2.99
-   NaOH            1.897e-22   1.900e-22   -21.722   -21.721     0.001     (0)  
+   Na+             1.996e-05   1.838e-05    -4.700    -4.736    -0.036     -2.42
+   NaHCO3          2.455e-08   2.463e-08    -7.610    -7.608     0.002     28.00
+   NaSO4-          1.104e-08   1.006e-08    -7.957    -7.997    -0.040     13.45
+   NaOH            1.899e-22   1.902e-22   -21.722   -21.721     0.001     (0)  
 O(0)          0.000e+00
    O2              0.000e+00   0.000e+00   -61.151   -61.151     0.001     28.94
 S(6)          1.600e-04
-   SO4-2           1.364e-04   9.822e-05    -3.865    -4.008    -0.143     11.87
-   CaSO4           1.288e-05   1.290e-05    -4.890    -4.889     0.001      6.78
-   MgSO4           1.070e-05   1.071e-05    -4.971    -4.970     0.001      5.11
-   KSO4-           1.042e-08   9.604e-09    -7.982    -8.018    -0.035     33.57
-   NaSO4-          8.867e-09   8.175e-09    -8.052    -8.087    -0.035     14.34
-   FeSO4           6.907e-09   6.917e-09    -8.161    -8.160     0.001     39.09
-   HSO4-           2.151e-10   1.978e-10    -9.667    -9.704    -0.036     38.92
-   CaHSO4+         2.152e-12   1.980e-12   -11.667   -11.703    -0.036     (0)  
-   FeHSO4+         1.370e-15   1.260e-15   -14.863   -14.900    -0.036     (0)  
+   SO4-2           1.352e-04   9.734e-05    -3.869    -4.012    -0.143     11.93
+   CaSO4           1.277e-05   1.279e-05    -4.894    -4.893     0.001      6.78
+   MgSO4           1.203e-05   1.206e-05    -4.920    -4.918     0.001     -4.13
+   NaSO4-          1.104e-08   1.006e-08    -7.957    -7.997    -0.040     13.45
+   KSO4-           9.288e-09   8.467e-09    -8.032    -8.072    -0.040     19.30
+   Mg(SO4)2-2      7.112e-09   5.204e-09    -8.148    -8.284    -0.136     35.28
+   FeSO4           6.846e-09   6.856e-09    -8.165    -8.164     0.001     39.09
+   HSO4-           2.132e-10   1.961e-10    -9.671    -9.708    -0.036     38.92
+   CaHSO4+         2.133e-12   1.962e-12   -11.671   -11.707    -0.036     (0)  
+   FeHSO4+         1.358e-15   1.249e-15   -14.867   -14.903    -0.036     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
@@ -209,18 +211,24 @@ S(6)          1.600e-04
 
   Anhydrite        -2.97     -7.09   -4.12  CaSO4
   Aragonite        -0.20     -8.46   -8.25  CaCO3
-  Calcite          -0.05     -8.46   -8.41  CaCO3
+  Arcanite        -11.37    -13.48   -2.11  K2SO4
+  Calcite          -0.06     -8.46   -8.40  CaCO3
   CH2O            -33.73    -33.73    0.00  CH2O
   CO2(g)           -2.26     -3.53   -1.27  CO2
-  Dolomite         -0.27    -16.99  -16.72  CaMg(CO3)2
+  Dolomite         -0.11    -16.99  -16.88  CaMg(CO3)2
+  Epsomite         -5.33     -7.17   -1.83  MgSO4:7H2O
   Gypsum           -2.49     -7.09   -4.60  CaSO4:2H2O
   H2(g)           -15.13    -18.18   -3.05  H2
   H2O(g)           -1.91     -0.00    1.91  H2O
   Halite          -11.03     -9.47    1.56  NaCl
-  Melanterite      -7.87    -10.28   -2.41  FeSO4:7H2O
+  Hexahydrite      -5.58     -7.17   -1.59  MgSO4:6H2O
+  Kieserite        -5.85     -7.17   -1.32  MgSO4:H2O
+  Melanterite      -7.88    -10.29   -2.41  FeSO4:7H2O
+  Mirabilite      -11.51    -13.48   -1.97  Na2SO4:10H2O
   O2(g)           -58.39    -61.15   -2.76  O2
   Siderite         -0.86    -11.66  -10.79  FeCO3
   Sylvite          -9.47     -9.47    0.00  KCl
+  Thenardite      -13.25    -13.48   -0.23  Na2SO4
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -245,129 +253,138 @@ Initial solution 2.	Mysse
 
                                        pH  =   6.610    
                                        pe  =   0.000    
-      Specific Conductance (�S/cm,  63�C)  = 9945
-                          Density (g/cm�)  =   0.98524
-                               Volume (L)  =   1.01938
+      Specific Conductance (µS/cm,  63°C)  = 9924
+                          Density (g/cm³)  =   0.98525
+                               Volume (L)  =   1.01937
+                        Viscosity (mPa s)  =   0.45381
                         Activity of water  =   0.999
-                 Ionic strength (mol/kgw)  =   7.403e-02
+                 Ionic strength (mol/kgw)  =   7.390e-02
                        Mass of water (kg)  =   1.000e+00
-                 Total alkalinity (eq/kg)  =   5.262e-03
+                 Total alkalinity (eq/kg)  =   5.286e-03
                        Total CO2 (mol/kg)  =   6.870e-03
-                         Temperature (�C)  =  63.00
-                  Electrical balance (eq)  =   3.239e-03
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   3.15
-                               Iterations  =   8
+                         Temperature (°C)  =  63.00
+                  Electrical balance (eq)  =   3.215e-03
+ Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   3.14
+                               Iterations  =   8 (16 overall)
                                   Total H  = 1.110179e+02
-                                  Total O  = 5.560449e+01
+                                  Total O  = 5.560451e+01
 
 ---------------------------------Redox couples---------------------------------
 
 	Redox couple             pe  Eh (volts)
 
-	S(-2)/S(6)          -3.6474     -0.2433
+	S(-2)/S(6)          -3.6464     -0.2432
 
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm�/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
-   OH-             5.981e-07   4.607e-07    -6.223    -6.337    -0.113     -3.62
-   H+              2.966e-07   2.455e-07    -6.528    -6.610    -0.082      0.00
+   OH-             5.980e-07   4.607e-07    -6.223    -6.337    -0.113     -3.62
+   H+              2.965e-07   2.455e-07    -6.528    -6.610    -0.082      0.00
    H2O             5.551e+01   9.985e-01     1.744    -0.001     0.000     18.35
 C(4)          6.870e-03
-   HCO3-           4.713e-03   3.742e-03    -2.327    -2.427    -0.100     26.22
-   CO2             1.781e-03   1.812e-03    -2.749    -2.742     0.007     36.36
-   CaHCO3+         2.439e-04   1.952e-04    -3.613    -3.709    -0.097     10.66
-   MgHCO3+         6.553e-05   5.092e-05    -4.184    -4.293    -0.110      6.11
-   NaHCO3          4.167e-05   4.238e-05    -4.380    -4.373     0.007      1.80
-   CaCO3           1.631e-05   1.659e-05    -4.787    -4.780     0.007    -14.51
-   NaCO3-          3.516e-06   2.759e-06    -5.454    -5.559    -0.105      0.55
-   CO3-2           2.794e-06   1.110e-06    -5.554    -5.955    -0.401     -5.31
-   MgCO3           1.617e-06   1.645e-06    -5.791    -5.784     0.007    -17.09
-   (CO2)2          1.628e-07   1.656e-07    -6.788    -6.781     0.007     72.72
-   FeHCO3+         1.176e-08   9.224e-09    -7.930    -8.035    -0.105     (0)  
-   FeCO3           6.455e-10   6.566e-10    -9.190    -9.183     0.007     (0)  
+   HCO3-           4.610e-03   3.661e-03    -2.336    -2.436    -0.100     26.07
+   CO2             1.753e-03   1.773e-03    -2.756    -2.751     0.005     36.36
+   CaHCO3+         2.375e-04   1.901e-04    -3.624    -3.721    -0.097     10.66
+   NaHCO3          1.921e-04   1.997e-04    -3.717    -3.700     0.017     28.00
+   MgHCO3+         5.656e-05   4.396e-05    -4.247    -4.357    -0.109      6.11
+   CaCO3           1.588e-05   1.616e-05    -4.799    -4.792     0.007    -14.51
+   CO3-2           2.732e-06   1.086e-06    -5.563    -5.964    -0.401     -2.45
+   MgCO3           1.396e-06   1.420e-06    -5.855    -5.848     0.007    -17.09
+   (CO2)2          1.558e-07   1.585e-07    -6.807    -6.800     0.007     72.72
+   FeHCO3+         1.149e-08   9.014e-09    -7.940    -8.045    -0.105     (0)  
+   FeCO3           6.308e-10   6.417e-10    -9.200    -9.193     0.007     (0)  
 Ca            1.128e-02
-   Ca+2            7.602e-03   3.036e-03    -2.119    -2.518    -0.399    -17.56
-   CaSO4           3.418e-03   3.476e-03    -2.466    -2.459     0.007      8.42
-   CaHCO3+         2.439e-04   1.952e-04    -3.613    -3.709    -0.097     10.66
-   CaCO3           1.631e-05   1.659e-05    -4.787    -4.780     0.007    -14.51
-   CaHSO4+         1.417e-08   1.112e-08    -7.849    -7.954    -0.105     (0)  
-   CaOH+           2.612e-09   2.050e-09    -8.583    -8.688    -0.105     (0)  
+   Ca+2            7.562e-03   3.022e-03    -2.121    -2.520    -0.398    -17.56
+   CaSO4           3.465e-03   3.524e-03    -2.460    -2.453     0.007      8.42
+   CaHCO3+         2.375e-04   1.901e-04    -3.624    -3.721    -0.097     10.66
+   CaCO3           1.588e-05   1.616e-05    -4.799    -4.792     0.007    -14.51
+   CaHSO4+         1.436e-08   1.127e-08    -7.843    -7.948    -0.105     (0)  
+   CaOH+           2.600e-09   2.040e-09    -8.585    -8.690    -0.105     (0)  
 Cl            1.785e-02
    Cl-             1.785e-02   1.382e-02    -1.748    -1.859    -0.111     18.29
-   FeCl+           5.994e-10   4.703e-10    -9.222    -9.328    -0.105     (0)  
+   HCl             8.590e-10   9.235e-10    -9.066    -9.035     0.031     (0)  
+   FeCl+           5.987e-10   4.698e-10    -9.223    -9.328    -0.105     (0)  
 Fe(2)         4.000e-07
-   Fe(HS)2         2.820e-07   2.869e-07    -6.550    -6.542     0.007     (0)  
-   Fe+2            6.004e-08   2.465e-08    -7.222    -7.608    -0.387    -19.93
-   FeSO4           3.991e-08   4.059e-08    -7.399    -7.392     0.007     -6.81
-   FeHCO3+         1.176e-08   9.224e-09    -7.930    -8.035    -0.105     (0)  
-   Fe(HS)3-        4.549e-09   3.569e-09    -8.342    -8.447    -0.105     (0)  
-   FeCO3           6.455e-10   6.566e-10    -9.190    -9.183     0.007     (0)  
-   FeCl+           5.994e-10   4.703e-10    -9.222    -9.328    -0.105     (0)  
-   FeOH+           4.985e-10   3.935e-10    -9.302    -9.405    -0.103     (0)  
-   Fe(OH)2         2.512e-13   2.555e-13   -12.600   -12.593     0.007     (0)  
-   FeHSO4+         1.150e-13   9.027e-14   -12.939   -13.044    -0.105     (0)  
-   Fe(OH)3-        6.811e-17   5.377e-17   -16.167   -16.269    -0.103     (0)  
-H(0)          1.182e-09
-   H2              5.912e-10   6.014e-10    -9.228    -9.221     0.007     28.58
+   Fe(HS)2         2.817e-07   2.865e-07    -6.550    -6.543     0.007     (0)  
+   Fe+2            5.993e-08   2.462e-08    -7.222    -7.609    -0.386    -19.94
+   FeSO4           4.060e-08   4.130e-08    -7.391    -7.384     0.007     -6.81
+   FeHCO3+         1.149e-08   9.014e-09    -7.940    -8.045    -0.105     (0)  
+   Fe(HS)3-        4.544e-09   3.566e-09    -8.343    -8.448    -0.105     (0)  
+   FeCO3           6.308e-10   6.417e-10    -9.200    -9.193     0.007     (0)  
+   FeCl+           5.987e-10   4.698e-10    -9.223    -9.328    -0.105     (0)  
+   FeOH+           4.978e-10   3.930e-10    -9.303    -9.406    -0.103     (0)  
+   Fe(OH)2         2.509e-13   2.552e-13   -12.601   -12.593     0.007     (0)  
+   FeHSO4+         1.170e-13   9.183e-14   -12.932   -13.037    -0.105     (0)  
+   Fe(OH)3-        6.802e-17   5.370e-17   -16.167   -16.270    -0.103     (0)  
+H(0)          1.177e-09
+   H2              5.885e-10   5.986e-10    -9.230    -9.223     0.007     28.58
 K             2.540e-03
-   K+              2.393e-03   1.848e-03    -2.621    -2.733    -0.112     10.02
-   KSO4-           1.472e-04   1.169e-04    -3.832    -3.932    -0.100     34.54
+   K+              2.503e-03   1.934e-03    -2.601    -2.714    -0.112     10.02
+   KSO4-           3.662e-05   2.600e-05    -4.436    -4.585    -0.149     24.41
 Mg            4.540e-03
-   MgSO4           2.378e-03   2.419e-03    -2.624    -2.616     0.007      6.77
-   Mg+2            2.095e-03   8.661e-04    -2.679    -3.062    -0.384    -22.47
-   MgHCO3+         6.553e-05   5.092e-05    -4.184    -4.293    -0.110      6.11
-   MgCO3           1.617e-06   1.645e-06    -5.791    -5.784     0.007    -17.09
-   MgOH+           3.331e-07   2.684e-07    -6.477    -6.571    -0.094     (0)  
+   MgSO4           2.578e-03   2.668e-03    -2.589    -2.574     0.015      2.94
+   Mg+2            1.847e-03   7.643e-04    -2.733    -3.117    -0.383    -22.47
+   MgHCO3+         5.656e-05   4.396e-05    -4.247    -4.357    -0.109      6.11
+   Mg(SO4)2-2      5.602e-05   2.438e-05    -4.252    -4.613    -0.361     50.17
+   MgCO3           1.396e-06   1.420e-06    -5.855    -5.848     0.007    -17.09
+   MgOH+           2.939e-07   2.368e-07    -6.532    -6.626    -0.094     (0)  
 Na            3.189e-02
-   Na+             3.089e-02   2.437e-02    -1.510    -1.613    -0.103      0.10
-   NaSO4-          9.526e-04   7.564e-04    -3.021    -3.121    -0.100     13.56
-   NaHCO3          4.167e-05   4.238e-05    -4.380    -4.373     0.007      1.80
-   NaCO3-          3.516e-06   2.759e-06    -5.454    -5.559    -0.105      0.55
-   NaOH            1.104e-18   1.123e-18   -17.957   -17.950     0.007     (0)  
+   Na+             3.123e-02   2.464e-02    -1.505    -1.608    -0.103      0.10
+   NaSO4-          4.703e-04   3.335e-04    -3.328    -3.477    -0.149     16.08
+   NaHCO3          1.921e-04   1.997e-04    -3.717    -3.700     0.017     28.00
+   NaOH            1.116e-18   1.135e-18   -17.952   -17.945     0.007     (0)  
 O(0)          0.000e+00
-   O2              0.000e+00   0.000e+00   -63.070   -63.062     0.007     32.51
+   O2              0.000e+00   0.000e+00   -63.066   -63.058     0.007     32.51
 S(-2)         2.600e-04
    HS-             1.483e-04   1.143e-04    -3.829    -3.942    -0.113     21.39
-   H2S             1.111e-04   1.130e-04    -3.954    -3.947     0.007     37.26
-   Fe(HS)2         2.820e-07   2.869e-07    -6.550    -6.542     0.007     (0)  
-   Fe(HS)3-        4.549e-09   3.569e-09    -8.342    -8.447    -0.105     (0)  
-   S-2             1.457e-09   5.656e-10    -8.837    -9.247    -0.411     (0)  
+   H2S             1.111e-04   1.130e-04    -3.954    -3.947     0.007     42.59
+   Fe(HS)2         2.817e-07   2.865e-07    -6.550    -6.543     0.007     (0)  
+   Fe(HS)3-        4.544e-09   3.566e-09    -8.343    -8.448    -0.105     (0)  
+   S-2             1.456e-09   5.657e-10    -8.837    -9.247    -0.411     (0)  
+   (H2S)2          1.345e-09   1.368e-09    -8.871    -8.864     0.007     27.88
 S(6)          1.986e-02
-   SO4-2           1.296e-02   5.000e-03    -1.887    -2.301    -0.414     17.22
-   CaSO4           3.418e-03   3.476e-03    -2.466    -2.459     0.007      8.42
-   MgSO4           2.378e-03   2.419e-03    -2.624    -2.616     0.007      6.77
-   NaSO4-          9.526e-04   7.564e-04    -3.021    -3.121    -0.100     13.56
-   KSO4-           1.472e-04   1.169e-04    -3.832    -3.932    -0.100     34.54
-   HSO4-           3.882e-07   3.046e-07    -6.411    -6.516    -0.105     41.70
-   FeSO4           3.991e-08   4.059e-08    -7.399    -7.392     0.007     -6.81
-   CaHSO4+         1.417e-08   1.112e-08    -7.849    -7.954    -0.105     (0)  
-   FeHSO4+         1.150e-13   9.027e-14   -12.939   -13.044    -0.105     (0)  
+   SO4-2           1.320e-02   5.093e-03    -1.880    -2.293    -0.414     16.79
+   CaSO4           3.465e-03   3.524e-03    -2.460    -2.453     0.007      8.42
+   MgSO4           2.578e-03   2.668e-03    -2.589    -2.574     0.015      2.94
+   NaSO4-          4.703e-04   3.335e-04    -3.328    -3.477    -0.149     16.08
+   Mg(SO4)2-2      5.602e-05   2.438e-05    -4.252    -4.613    -0.361     50.17
+   KSO4-           3.662e-05   2.600e-05    -4.436    -4.585    -0.149     24.41
+   HSO4-           3.953e-07   3.102e-07    -6.403    -6.508    -0.105     41.70
+   FeSO4           4.060e-08   4.130e-08    -7.391    -7.384     0.007     -6.81
+   CaHSO4+         1.436e-08   1.127e-08    -7.843    -7.948    -0.105     (0)  
+   FeHSO4+         1.170e-13   9.183e-14   -12.932   -13.037    -0.105     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(336 K,   1 atm)
 
-  Anhydrite        -0.07     -4.82   -4.75  CaSO4
-  Aragonite         0.20     -8.47   -8.67  CaCO3
-  Calcite           0.32     -8.47   -8.79  CaCO3
-  CH2O            -14.59    -14.59    0.00  CH2O
-  CO2(g)           -0.94     -2.74   -1.80  CO2
-  Dolomite          0.38    -17.49  -17.87  CaMg(CO3)2
+  Anhydrite        -0.07     -4.81   -4.75  CaSO4
+  Aragonite         0.19     -8.48   -8.67  CaCO3
+  Arcanite         -6.17     -7.72   -1.55  K2SO4
+  Calcite           0.44     -8.48   -8.92  CaCO3
+  CH2O            -14.60    -14.60    0.00  CH2O
+  CO2(g)           -0.95     -2.75   -1.80  CO2
+  Dolomite          0.49    -17.56  -18.06  CaMg(CO3)2
+  Epsomite         -3.91     -5.41   -1.50  MgSO4:7H2O
   FeS(ppt)         -1.03     -4.94   -3.92  FeS
-  Gypsum           -0.16     -4.82   -4.66  CaSO4:2H2O
+  Gypsum           -0.15     -4.81   -4.66  CaSO4:2H2O
   H2(g)            -6.08     -9.22   -3.14  H2
   H2O(g)           -0.65     -0.00    0.65  H2O
-  H2S(g)           -2.62    -10.55   -7.94  H2S
-  Halite           -5.07     -3.47    1.60  NaCl
+  H2S(g)           -2.63    -10.55   -7.92  H2S
+  Halite           -5.06     -3.47    1.60  NaCl
+  Hexahydrite      -3.90     -5.41   -1.51  MgSO4:6H2O
+  Kieserite        -4.09     -5.41   -1.32  MgSO4:H2O
   Mackinawite      -0.29     -4.94   -4.65  FeS
-  Melanterite      -8.06     -9.91   -1.85  FeSO4:7H2O
+  Melanterite      -8.05     -9.91   -1.85  FeSO4:7H2O
+  Mirabilite       -5.46     -5.52   -0.06  Na2SO4:10H2O
   O2(g)           -59.99    -63.06   -3.07  O2
   Pyrite            7.98     -9.57  -17.54  FeS2
-  Siderite         -2.47    -13.56  -11.10  FeCO3
-  Sulfur           -2.12      1.98    4.09  S
-  Sylvite          -4.59     -4.59    0.00  KCl
+  Siderite         -2.48    -13.57  -11.10  FeCO3
+  Sulfur           -2.11      1.98    4.09  S
+  Sylvite          -4.57     -4.57    0.00  KCl
+  Thenardite       -5.02     -5.51   -0.49  Na2SO4
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -382,7 +399,7 @@ Solution 1: Recharge number 3
 
                          Input          Delta    Input+Delta
              pH      7.550e+00  +   0.000e+00  =   7.550e+00
-     Alkalinity      4.016e-03  +   1.061e-04  =   4.122e-03
+     Alkalinity      4.016e-03  +   1.063e-04  =   4.122e-03
           C(-4)      0.000e+00  +   0.000e+00  =   0.000e+00
            C(4)      4.300e-03  +   0.000e+00  =   4.300e-03
              Ca      1.200e-03  +   0.000e+00  =   1.200e-03
@@ -406,17 +423,17 @@ Solution 2: Mysse
 
                          Input          Delta    Input+Delta
              pH      6.610e+00  +   0.000e+00  =   6.610e+00
-     Alkalinity      5.262e-03  +   0.000e+00  =   5.262e-03
+     Alkalinity      5.286e-03  +   0.000e+00  =   5.286e-03
           C(-4)      0.000e+00  +   0.000e+00  =   0.000e+00
            C(4)      6.870e-03  +   0.000e+00  =   6.870e-03
              Ca      1.128e-02  +   0.000e+00  =   1.128e-02
              Cl      1.785e-02  +   0.000e+00  =   1.785e-02
           Fe(2)      4.000e-07  +   0.000e+00  =   4.000e-07
           Fe(3)      0.000e+00  +   0.000e+00  =   0.000e+00
-           H(0)      1.182e-09  +   0.000e+00  =   1.182e-09
+           H(0)      1.177e-09  +   0.000e+00  =   1.177e-09
               K      2.540e-03  +   0.000e+00  =   2.540e-03
              Mg      4.540e-03  +   0.000e+00  =   4.540e-03
-             Na      3.189e-02  +  -1.253e-03  =   3.064e-02
+             Na      3.189e-02  +  -1.229e-03  =   3.066e-02
            O(0)      0.000e+00  +   0.000e+00  =   0.000e+00
           S(-2)      2.600e-04  +   0.000e+00  =   2.600e-04
            S(6)      1.986e-02  +   9.930e-04  =   2.085e-02
@@ -429,33 +446,33 @@ Solution 2: Mysse
 Isotopic composition of phases:
    13C Dolomite              3  +           0  =           3
     13C Calcite           -1.5  +           0  =        -1.5
-  34S Anhydrite           13.5  +   -0.735333  =     12.7647
-       13C CH2O            -25  +     4.07955  =    -20.9205
+  34S Anhydrite           13.5  +   -0.715702  =     12.7843
+       13C CH2O            -25  +     3.93546  =    -21.0645
      34S Pyrite            -22  +           2  =         -20
 
 Solution fractions:                   Minimum        Maximum
    Solution   1      1.000e+00      9.999e-01      1.000e+00
    Solution   2      1.000e+00      1.000e+00      1.000e+00
 
-Phase mole transfers:                 Minimum        Maximum
-       Dolomite      1.118e-02      1.022e-02      1.193e-02   CaMg(CO3)2
-        Calcite     -2.404e-02     -2.597e-02     -2.115e-02   CaCO3
-      Anhydrite      2.294e-02      2.040e-02      2.380e-02   CaSO4
-           CH2O      4.248e-03      2.509e-03      5.833e-03   CH2O
-       Goethite      9.936e-04      5.218e-04      1.424e-03   FeOOH
-         Pyrite     -9.942e-04     -1.424e-03     -5.235e-04   FeS2
-           MgX2     -7.653e-03     -8.578e-03     -6.972e-03   MgX2
-            NaX      1.531e-02      1.394e-02      1.716e-02   NaX
-         Halite      1.531e-02      1.429e-02      1.633e-02   NaCl
-        Sylvite      2.520e-03      2.392e-03      2.648e-03   KCl
+Phase mole transfers:                 Minimum        Maximum   Formula             (Approximate SI in solution 1, 2 at 336 K,   1 atm)
+       Dolomite      1.120e-02      1.022e-02      1.194e-02   CaMg(CO3)2                 (  1.06,  0.49)
+        Calcite     -2.404e-02     -2.597e-02     -2.113e-02   CaCO3                      (  0.46,  0.44)
+      Anhydrite      2.293e-02      2.037e-02      2.378e-02   CaSO4                      ( -2.35, -0.07)
+           CH2O      4.222e-03      2.482e-03      5.808e-03   CH2O                       (      ,      )
+       Goethite      9.867e-04      5.146e-04      1.418e-03   FeOOH                      (      ,      )
+         Pyrite     -9.873e-04     -1.417e-03     -5.163e-04   FeS2                       (      ,      )
+           MgX2     -7.665e-03     -8.591e-03     -6.972e-03   MgX2                       (      ,      )
+            NaX      1.533e-02      1.394e-02      1.718e-02   NaX                        (      ,      )
+         Halite      1.531e-02      1.429e-02      1.633e-02   NaCl                       (-11.07, -5.06)
+        Sylvite      2.520e-03      2.392e-03      2.648e-03   KCl                        ( -9.47, -4.57)
 
 Redox mole transfers:    
-          Fe(3)      9.936e-04
-           H(0)     -1.182e-09
-          S(-2)     -2.248e-03
+          Fe(3)      9.867e-04
+           H(0)     -1.177e-09
+          S(-2)     -2.235e-03
 
-Sum of residuals (epsilons in documentation):         2.327e+00
-Sum of delta/uncertainty limit:                       4.498e+00
+Sum of residuals (epsilons in documentation):         2.313e+00
+Sum of delta/uncertainty limit:                       4.445e+00
 Maximum fractional error in element concentration:    5.000e-02
 
 Model contains minimum number of phases.
@@ -466,7 +483,7 @@ Solution 1: Recharge number 3
 
                          Input          Delta    Input+Delta
              pH      7.550e+00  +   0.000e+00  =   7.550e+00
-     Alkalinity      4.016e-03  +   1.061e-04  =   4.122e-03
+     Alkalinity      4.016e-03  +   1.063e-04  =   4.122e-03
           C(-4)      0.000e+00  +   0.000e+00  =   0.000e+00
            C(4)      4.300e-03  +   0.000e+00  =   4.300e-03
              Ca      1.200e-03  +   0.000e+00  =   1.200e-03
@@ -490,17 +507,17 @@ Solution 2: Mysse
 
                          Input          Delta    Input+Delta
              pH      6.610e+00  +   0.000e+00  =   6.610e+00
-     Alkalinity      5.262e-03  +   0.000e+00  =   5.262e-03
+     Alkalinity      5.286e-03  +   0.000e+00  =   5.286e-03
           C(-4)      0.000e+00  +   0.000e+00  =   0.000e+00
-           C(4)      6.870e-03  +  -3.435e-04  =   6.527e-03
-             Ca      1.128e-02  +  -1.232e-04  =   1.116e-02
+           C(4)      6.870e-03  +  -3.426e-04  =   6.527e-03
+             Ca      1.128e-02  +   0.000e+00  =   1.128e-02
              Cl      1.785e-02  +   0.000e+00  =   1.785e-02
           Fe(2)      4.000e-07  +   0.000e+00  =   4.000e-07
           Fe(3)      0.000e+00  +   0.000e+00  =   0.000e+00
-           H(0)      1.182e-09  +   0.000e+00  =   1.182e-09
+           H(0)      1.177e-09  +   0.000e+00  =   1.177e-09
               K      2.540e-03  +   0.000e+00  =   2.540e-03
              Mg      4.540e-03  +   0.000e+00  =   4.540e-03
-             Na      3.189e-02  +  -1.007e-03  =   3.088e-02
+             Na      3.189e-02  +  -1.229e-03  =   3.066e-02
            O(0)      0.000e+00  +   0.000e+00  =   0.000e+00
           S(-2)      2.600e-04  +   0.000e+00  =   2.600e-04
            S(6)      1.986e-02  +   9.930e-04  =   2.085e-02
@@ -513,7 +530,7 @@ Solution 2: Mysse
 Isotopic composition of phases:
    13C Dolomite              3  +           2  =           5
     13C Calcite           -1.5  +          -1  =        -2.5
-  34S Anhydrite           13.5  +   -0.164871  =     13.3351
+  34S Anhydrite           13.5  +   -0.146069  =     13.3539
        13C CH2O            -25  +           5  =         -20
      34S Pyrite            -22  +           2  =         -20
 
@@ -521,25 +538,25 @@ Solution fractions:                   Minimum        Maximum
    Solution   1      1.000e+00      1.000e+00      1.000e+00
    Solution   2      1.000e+00      1.000e+00      1.000e+00
 
-Phase mole transfers:                 Minimum        Maximum
-       Dolomite      5.474e-03      4.995e-03      5.839e-03   CaMg(CO3)2
-        Calcite     -1.223e-02     -1.337e-02     -1.069e-02   CaCO3
-      Anhydrite      2.255e-02      2.040e-02      2.298e-02   CaSO4
-           CH2O      3.512e-03      2.509e-03      4.299e-03   CH2O
-       Goethite      7.973e-04      5.218e-04      1.015e-03   FeOOH
-         Pyrite     -7.979e-04     -1.015e-03     -5.235e-04   FeS2
-   Ca.75Mg.25X2     -7.777e-03     -8.578e-03     -6.972e-03   Ca.75Mg.25X2
-            NaX      1.555e-02      1.394e-02      1.716e-02   NaX
-         Halite      1.531e-02      1.429e-02      1.633e-02   NaCl
-        Sylvite      2.520e-03      2.392e-03      2.648e-03   KCl
+Phase mole transfers:                 Minimum        Maximum   Formula             (Approximate SI in solution 1, 2 at 336 K,   1 atm)
+       Dolomite      5.446e-03      4.995e-03      5.842e-03   CaMg(CO3)2                 (  1.06,  0.49)
+        Calcite     -1.215e-02     -1.337e-02     -1.066e-02   CaCO3                      (  0.46,  0.44)
+      Anhydrite      2.254e-02      2.037e-02      2.298e-02   CaSO4                      ( -2.35, -0.07)
+           CH2O      3.488e-03      2.482e-03      4.301e-03   CH2O                       (      ,      )
+       Goethite      7.909e-04      5.146e-04      1.016e-03   FeOOH                      (      ,      )
+         Pyrite     -7.915e-04     -1.015e-03     -5.163e-04   FeS2                       (      ,      )
+   Ca.75Mg.25X2     -7.665e-03     -8.591e-03     -6.972e-03   Ca.75Mg.25X2               (      ,      )
+            NaX      1.533e-02      1.394e-02      1.718e-02   NaX                        (      ,      )
+         Halite      1.531e-02      1.429e-02      1.633e-02   NaCl                       (-11.07, -5.06)
+        Sylvite      2.520e-03      2.392e-03      2.648e-03   KCl                        ( -9.47, -4.57)
 
 Redox mole transfers:    
-          Fe(3)      7.973e-04
-           H(0)     -1.182e-09
-          S(-2)     -1.856e-03
+          Fe(3)      7.909e-04
+           H(0)     -1.177e-09
+          S(-2)     -1.843e-03
 
-Sum of residuals (epsilons in documentation):         3.402e+00
-Sum of delta/uncertainty limit:                       7.461e+00
+Sum of residuals (epsilons in documentation):         3.321e+00
+Sum of delta/uncertainty limit:                       7.370e+00
 Maximum fractional error in element concentration:    5.000e-02
 
 Model contains minimum number of phases.
@@ -560,7 +577,3 @@ End of simulation.
 Reading input data for simulation 2.
 ------------------------------------
 
--------------------------------
-End of Run after 0.038 Seconds.
--------------------------------
-
diff --git a/ex19.out b/ex19.out
index 3919e247..32b57c60 100644
--- a/ex19.out
+++ b/ex19.out
@@ -68,7 +68,3 @@ Reading input data for simulation 1.
 	  -end
 	PRINT
 	     reset false
--------------------------------
-End of Run after 0.016 Seconds.
--------------------------------
-
diff --git a/ex19b.out b/ex19b.out
index f623be52..effb8a87 100644
--- a/ex19b.out
+++ b/ex19b.out
@@ -22,7 +22,3 @@ Reading input data for simulation 1.
 	TITLE Example 19B.--Cd sorption on X, Hfo and OC in loamy soil
 	PRINT
 	        reset false
--------------------------------
-End of Run after 0.049 Seconds.
--------------------------------
-
diff --git a/ex2.out b/ex2.out
index ed2bf1c6..ef3ccc3c 100644
--- a/ex2.out
+++ b/ex2.out
@@ -68,16 +68,15 @@ Initial solution 1.	Pure water
 
                                        pH  =   7.000    
                                        pe  =   4.000    
-      Specific Conductance (�S/cm,  25�C)  = 0
-                          Density (g/cm�)  =   0.99704
+      Specific Conductance (µS/cm,  25°C)  = 0
+                          Density (g/cm³)  =   0.99704
                                Volume (L)  =   1.00297
+                        Viscosity (mPa s)  =   0.89002
                         Activity of water  =   1.000
                  Ionic strength (mol/kgw)  =   1.007e-07
                        Mass of water (kg)  =   1.000e+00
                  Total alkalinity (eq/kg)  =   1.217e-09
-                    Total carbon (mol/kg)  =   0.000e+00
-                       Total CO2 (mol/kg)  =   0.000e+00
-                         Temperature (�C)  =  25.00
+                         Temperature (°C)  =  25.00
                   Electrical balance (eq)  =  -1.217e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.60
                                Iterations  =   0
@@ -87,7 +86,7 @@ Initial solution 1.	Pure water
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm�/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
    OH-             1.013e-07   1.012e-07    -6.995    -6.995    -0.000     -4.14
    H+              1.001e-07   1.000e-07    -7.000    -7.000    -0.000      0.00
@@ -137,16 +136,15 @@ Gypsum            0.00    -4.58     -4.58    1.000e+00   1.985e+00   9.855e-01
 
                                        pH  =   7.066      Charge balance
                                        pe  =  10.745      Adjusted to redox equilibrium
-      Specific Conductance (�S/cm,  25�C)  = 2259
-                          Density (g/cm�)  =   0.99908
+      Specific Conductance (µS/cm,  25°C)  = 2269
+                          Density (g/cm³)  =   0.99907
                                Volume (L)  =   0.96736
+                        Viscosity (mPa s)  =   0.89989
                         Activity of water  =   1.000
                  Ionic strength (mol/kgw)  =   4.174e-02
                        Mass of water (kg)  =   9.645e-01
                  Total alkalinity (eq/kg)  =   1.261e-09
-                    Total carbon (mol/kg)  =   0.000e+00
-                       Total CO2 (mol/kg)  =   0.000e+00
-                         Temperature (�C)  =  25.00
+                         Temperature (°C)  =  25.00
                   Electrical balance (eq)  =  -1.217e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
                                Iterations  =  17
@@ -156,7 +154,7 @@ Gypsum            0.00    -4.58     -4.58    1.000e+00   1.985e+00   9.855e-01
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm�/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
    OH-             1.431e-07   1.178e-07    -6.845    -6.929    -0.084     -3.90
    H+              9.975e-08   8.589e-08    -7.001    -7.066    -0.065      0.00
@@ -172,10 +170,11 @@ O(0)          2.879e-15
    O2              1.439e-15   1.453e-15   -14.842   -14.838     0.004     30.40
 S(-2)         0.000e+00
    HS-             0.000e+00   0.000e+00  -118.112  -118.196    -0.084     20.77
-   H2S             0.000e+00   0.000e+00  -118.325  -118.320     0.004     37.16
+   H2S             0.000e+00   0.000e+00  -118.325  -118.320     0.004     36.27
    S-2             0.000e+00   0.000e+00  -123.736  -124.048    -0.312     (0)  
+   (H2S)2          0.000e+00   0.000e+00  -237.923  -237.919     0.004     30.09
 S(6)          1.505e-02
-   SO4-2           1.043e-02   5.067e-03    -1.982    -2.295    -0.314     15.16
+   SO4-2           1.043e-02   5.067e-03    -1.982    -2.295    -0.314     15.44
    CaSO4           4.611e-03   4.656e-03    -2.336    -2.332     0.004      7.50
    HSO4-           5.088e-08   4.231e-08    -7.293    -7.374    -0.080     40.44
    CaHSO4+         3.161e-09   2.629e-09    -8.500    -8.580    -0.080     (0)  
@@ -188,7 +187,7 @@ S(6)          1.505e-02
   Gypsum            0.00     -4.58   -4.58  CaSO4:2H2O
   H2(g)           -35.67    -38.77   -3.10  H2
   H2O(g)           -1.50     -0.00    1.50  H2O
-  H2S(g)         -117.27   -125.26   -7.99  H2S
+  H2S(g)         -117.33   -125.26   -7.94  H2S
   O2(g)           -11.95    -14.84   -2.89  O2
   Sulfur          -87.58    -82.70    4.88  S
 
@@ -220,16 +219,15 @@ Gypsum            0.00    -4.58     -4.58    1.000e+00   1.985e+00   9.854e-01
 
                                        pH  =   7.052      Charge balance
                                        pe  =  10.676      Adjusted to redox equilibrium
-      Specific Conductance (�S/cm,  26�C)  = 2312
-                          Density (g/cm�)  =   0.99882
+      Specific Conductance (µS/cm,  26°C)  = 2320
+                          Density (g/cm³)  =   0.99882
                                Volume (L)  =   0.96762
+                        Viscosity (mPa s)  =   0.87981
                         Activity of water  =   1.000
                  Ionic strength (mol/kgw)  =   4.180e-02
                        Mass of water (kg)  =   9.645e-01
                  Total alkalinity (eq/kg)  =   1.261e-09
-                    Total carbon (mol/kg)  =   0.000e+00
-                       Total CO2 (mol/kg)  =   0.000e+00
-                         Temperature (�C)  =  26.00
+                         Temperature (°C)  =  26.00
                   Electrical balance (eq)  =  -1.217e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
                                Iterations  =  17
@@ -239,7 +237,7 @@ Gypsum            0.00    -4.58     -4.58    1.000e+00   1.985e+00   9.854e-01
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm�/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
    OH-             1.496e-07   1.231e-07    -6.825    -6.910    -0.085     -3.86
    H+              1.030e-07   8.863e-08    -6.987    -7.052    -0.065      0.00
@@ -255,10 +253,11 @@ O(0)          2.878e-15
    O2              1.439e-15   1.453e-15   -14.842   -14.838     0.004     30.48
 S(-2)         0.000e+00
    HS-             0.000e+00   0.000e+00  -117.584  -117.669    -0.085     20.81
-   H2S             0.000e+00   0.000e+00  -117.797  -117.793     0.004     37.17
+   H2S             0.000e+00   0.000e+00  -117.797  -117.793     0.004     36.51
    S-2             0.000e+00   0.000e+00  -123.192  -123.505    -0.313     (0)  
+   (H2S)2          0.000e+00   0.000e+00  -236.857  -236.853     0.004     30.05
 S(6)          1.509e-02
-   SO4-2           1.045e-02   5.066e-03    -1.981    -2.295    -0.314     15.29
+   SO4-2           1.045e-02   5.066e-03    -1.981    -2.295    -0.314     15.57
    CaSO4           4.645e-03   4.690e-03    -2.333    -2.329     0.004      7.54
    HSO4-           5.369e-08   4.462e-08    -7.270    -7.350    -0.080     40.50
    CaHSO4+         3.335e-09   2.772e-09    -8.477    -8.557    -0.080     (0)  
@@ -271,7 +270,7 @@ S(6)          1.509e-02
   Gypsum            0.00     -4.58   -4.58  CaSO4:2H2O
   H2(g)           -35.51    -38.61   -3.10  H2
   H2O(g)           -1.48     -0.00    1.48  H2O
-  H2S(g)         -116.73   -124.72   -7.99  H2S
+  H2S(g)         -116.79   -124.72   -7.93  H2S
   O2(g)           -11.94    -14.84   -2.90  O2
   Sulfur          -87.20    -82.34    4.86  S
 
@@ -302,17 +301,16 @@ Gypsum            0.00    -4.58     -4.58    1.000e+00   1.985e+00   9.854e-01
 ----------------------------Description of solution----------------------------
 
                                        pH  =   7.039      Charge balance
-                                       pe  =  10.608      Adjusted to redox equilibrium
-      Specific Conductance (�S/cm,  27�C)  = 2364
-                          Density (g/cm�)  =   0.99855
-                               Volume (L)  =   0.96788
+                                       pe  =  10.607      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm,  27°C)  = 2370
+                          Density (g/cm³)  =   0.99855
+                               Volume (L)  =   0.96789
+                        Viscosity (mPa s)  =   0.86044
                         Activity of water  =   1.000
                  Ionic strength (mol/kgw)  =   4.185e-02
                        Mass of water (kg)  =   9.645e-01
                  Total alkalinity (eq/kg)  =   1.261e-09
-                    Total carbon (mol/kg)  =   0.000e+00
-                       Total CO2 (mol/kg)  =   0.000e+00
-                         Temperature (�C)  =  27.00
+                         Temperature (°C)  =  27.00
                   Electrical balance (eq)  =  -1.217e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
                                Iterations  =  20
@@ -322,7 +320,7 @@ Gypsum            0.00    -4.58     -4.58    1.000e+00   1.985e+00   9.854e-01
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm�/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
    OH-             1.564e-07   1.287e-07    -6.806    -6.891    -0.085     -3.83
    H+              1.063e-07   9.144e-08    -6.974    -7.039    -0.065      0.00
@@ -332,16 +330,17 @@ Ca            1.514e-02
    CaSO4           4.677e-03   4.722e-03    -2.330    -2.326     0.004      7.57
    CaOH+           1.128e-08   9.371e-09    -7.948    -8.028    -0.080     (0)  
    CaHSO4+         3.517e-09   2.922e-09    -8.454    -8.534    -0.080     (0)  
-H(0)          7.005e-39
-   H2              3.503e-39   3.537e-39   -38.456   -38.451     0.004     28.60
-O(0)          2.887e-15
-   O2              1.443e-15   1.457e-15   -14.841   -14.836     0.004     30.55
+H(0)          7.029e-39
+   H2              3.515e-39   3.549e-39   -38.454   -38.450     0.004     28.60
+O(0)          2.867e-15
+   O2              1.434e-15   1.448e-15   -14.844   -14.839     0.004     30.55
 S(-2)         0.000e+00
-   HS-             0.000e+00   0.000e+00  -117.064  -117.149    -0.085     20.85
-   H2S             0.000e+00   0.000e+00  -117.275  -117.271     0.004     37.17
-   S-2             0.000e+00   0.000e+00  -122.655  -122.969    -0.313     (0)  
+   HS-             0.000e+00   0.000e+00  -117.058  -117.143    -0.085     20.85
+   H2S             0.000e+00   0.000e+00  -117.270  -117.265     0.004     36.75
+   S-2             0.000e+00   0.000e+00  -122.649  -122.963    -0.313     (0)  
+   (H2S)2          0.000e+00   0.000e+00  -235.792  -235.787     0.004     30.00
 S(6)          1.514e-02
-   SO4-2           1.046e-02   5.065e-03    -1.980    -2.295    -0.315     15.42
+   SO4-2           1.046e-02   5.065e-03    -1.980    -2.295    -0.315     15.69
    CaSO4           4.677e-03   4.722e-03    -2.330    -2.326     0.004      7.57
    HSO4-           5.663e-08   4.705e-08    -7.247    -7.327    -0.080     40.57
    CaHSO4+         3.517e-09   2.922e-09    -8.454    -8.534    -0.080     (0)  
@@ -352,11 +351,11 @@ S(6)          1.514e-02
 
   Anhydrite        -0.28     -4.58   -4.30  CaSO4
   Gypsum            0.00     -4.58   -4.58  CaSO4:2H2O
-  H2(g)           -35.35    -38.45   -3.11  H2
+  H2(g)           -35.34    -38.45   -3.11  H2
   H2O(g)           -1.45     -0.00    1.45  H2O
-  H2S(g)         -116.20   -124.19   -7.99  H2S
+  H2S(g)         -116.25   -124.18   -7.93  H2S
   O2(g)           -11.93    -14.84   -2.91  O2
-  Sulfur          -86.81    -81.98    4.84  S
+  Sulfur          -86.81    -81.97    4.84  S
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -386,16 +385,15 @@ Gypsum            0.00    -4.58     -4.58    1.000e+00   1.985e+00   9.854e-01
 
                                        pH  =   7.025      Charge balance
                                        pe  =  10.539      Adjusted to redox equilibrium
-      Specific Conductance (�S/cm,  28�C)  = 2417
-                          Density (g/cm�)  =   0.99828
+      Specific Conductance (µS/cm,  28°C)  = 2420
+                          Density (g/cm³)  =   0.99827
                                Volume (L)  =   0.96816
+                        Viscosity (mPa s)  =   0.84175
                         Activity of water  =   1.000
                  Ionic strength (mol/kgw)  =   4.189e-02
                        Mass of water (kg)  =   9.645e-01
                  Total alkalinity (eq/kg)  =   1.261e-09
-                    Total carbon (mol/kg)  =   0.000e+00
-                       Total CO2 (mol/kg)  =   0.000e+00
-                         Temperature (�C)  =  28.00
+                         Temperature (°C)  =  28.00
                   Electrical balance (eq)  =  -1.217e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
                                Iterations  =  21
@@ -405,7 +403,7 @@ Gypsum            0.00    -4.58     -4.58    1.000e+00   1.985e+00   9.854e-01
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm�/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
    OH-             1.634e-07   1.344e-07    -6.787    -6.872    -0.085     -3.79
    H+              1.096e-07   9.432e-08    -6.960    -7.025    -0.065      0.00
@@ -421,10 +419,11 @@ O(0)          2.870e-15
    O2              1.435e-15   1.449e-15   -14.843   -14.839     0.004     30.63
 S(-2)         0.000e+00
    HS-             0.000e+00   0.000e+00  -116.539  -116.624    -0.085     20.89
-   H2S             0.000e+00   0.000e+00  -116.750  -116.745     0.004     37.18
+   H2S             0.000e+00   0.000e+00  -116.750  -116.745     0.004     36.98
    S-2             0.000e+00   0.000e+00  -122.114  -122.428    -0.314     (0)  
+   (H2S)2          0.000e+00   0.000e+00  -234.741  -234.737     0.004     29.96
 S(6)          1.518e-02
-   SO4-2           1.047e-02   5.063e-03    -1.980    -2.296    -0.316     15.53
+   SO4-2           1.047e-02   5.063e-03    -1.980    -2.296    -0.316     15.80
    CaSO4           4.708e-03   4.754e-03    -2.327    -2.323     0.004      7.61
    HSO4-           5.973e-08   4.961e-08    -7.224    -7.304    -0.081     40.63
    CaHSO4+         3.708e-09   3.080e-09    -8.431    -8.511    -0.081     (0)  
@@ -437,7 +436,7 @@ S(6)          1.518e-02
   Gypsum            0.00     -4.58   -4.58  CaSO4:2H2O
   H2(g)           -35.18    -38.29   -3.11  H2
   H2O(g)           -1.43     -0.00    1.43  H2O
-  H2S(g)         -115.66   -123.65   -7.99  H2S
+  H2S(g)         -115.72   -123.65   -7.93  H2S
   O2(g)           -11.93    -14.84   -2.91  O2
   Sulfur          -86.43    -81.62    4.81  S
 
@@ -469,16 +468,15 @@ Gypsum            0.00    -4.58     -4.58    1.000e+00   1.985e+00   9.853e-01
 
                                        pH  =   7.012      Charge balance
                                        pe  =  10.472      Adjusted to redox equilibrium
-      Specific Conductance (�S/cm,  29�C)  = 2469
-                          Density (g/cm�)  =   0.99799
+      Specific Conductance (µS/cm,  29°C)  = 2470
+                          Density (g/cm³)  =   0.99799
                                Volume (L)  =   0.96844
+                        Viscosity (mPa s)  =   0.82371
                         Activity of water  =   1.000
                  Ionic strength (mol/kgw)  =   4.193e-02
                        Mass of water (kg)  =   9.645e-01
                  Total alkalinity (eq/kg)  =   1.261e-09
-                    Total carbon (mol/kg)  =   0.000e+00
-                       Total CO2 (mol/kg)  =   0.000e+00
-                         Temperature (�C)  =  29.00
+                         Temperature (°C)  =  29.00
                   Electrical balance (eq)  =  -1.217e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
                                Iterations  =  17
@@ -488,7 +486,7 @@ Gypsum            0.00    -4.58     -4.58    1.000e+00   1.985e+00   9.853e-01
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm�/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
    OH-             1.706e-07   1.403e-07    -6.768    -6.853    -0.085     -3.76
    H+              1.131e-07   9.726e-08    -6.947    -7.012    -0.065      0.00
@@ -504,10 +502,11 @@ O(0)          2.887e-15
    O2              1.444e-15   1.458e-15   -14.841   -14.836     0.004     30.70
 S(-2)         0.000e+00
    HS-             0.000e+00   0.000e+00  -116.028  -116.113    -0.085     20.93
-   H2S             0.000e+00   0.000e+00  -116.238  -116.233     0.004     37.18
+   H2S             0.000e+00   0.000e+00  -116.238  -116.233     0.004     37.21
    S-2             0.000e+00   0.000e+00  -121.587  -121.901    -0.315     (0)  
+   (H2S)2          0.000e+00   0.000e+00  -233.707  -233.703     0.004     29.91
 S(6)          1.522e-02
-   SO4-2           1.048e-02   5.060e-03    -1.980    -2.296    -0.316     15.64
+   SO4-2           1.048e-02   5.060e-03    -1.980    -2.296    -0.316     15.91
    CaSO4           4.738e-03   4.783e-03    -2.324    -2.320     0.004      7.64
    HSO4-           6.298e-08   5.228e-08    -7.201    -7.282    -0.081     40.69
    CaHSO4+         3.908e-09   3.244e-09    -8.408    -8.489    -0.081     (0)  
@@ -520,7 +519,7 @@ S(6)          1.522e-02
   Gypsum            0.00     -4.58   -4.58  CaSO4:2H2O
   H2(g)           -35.03    -38.14   -3.11  H2
   H2O(g)           -1.40     -0.00    1.40  H2O
-  H2S(g)         -115.14   -123.12   -7.98  H2S
+  H2S(g)         -115.20   -123.12   -7.93  H2S
   O2(g)           -11.92    -14.84   -2.92  O2
   Sulfur          -86.06    -81.27    4.79  S
 
@@ -551,17 +550,16 @@ Gypsum            0.00    -4.58     -4.58    1.000e+00   1.985e+00   9.853e-01
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.999      Charge balance
-                                       pe  =  10.405      Adjusted to redox equilibrium
-      Specific Conductance (�S/cm,  30�C)  = 2522
-                          Density (g/cm�)  =   0.99770
-                               Volume (L)  =   0.96873
+                                       pe  =  10.404      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm,  30°C)  = 2521
+                          Density (g/cm³)  =   0.99769
+                               Volume (L)  =   0.96874
+                        Viscosity (mPa s)  =   0.80628
                         Activity of water  =   1.000
                  Ionic strength (mol/kgw)  =   4.196e-02
                        Mass of water (kg)  =   9.645e-01
                  Total alkalinity (eq/kg)  =   1.261e-09
-                    Total carbon (mol/kg)  =   0.000e+00
-                       Total CO2 (mol/kg)  =   0.000e+00
-                         Temperature (�C)  =  30.00
+                         Temperature (°C)  =  30.00
                   Electrical balance (eq)  =  -1.217e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
                                Iterations  =  17
@@ -571,7 +569,7 @@ Gypsum            0.00    -4.58     -4.58    1.000e+00   1.985e+00   9.853e-01
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm�/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
    OH-             1.781e-07   1.463e-07    -6.749    -6.835    -0.085     -3.73
    H+              1.166e-07   1.003e-07    -6.933    -6.999    -0.066      0.00
@@ -581,16 +579,17 @@ Ca            1.526e-02
    CaSO4           4.766e-03   4.812e-03    -2.322    -2.318     0.004      7.68
    CaOH+           1.028e-08   8.533e-09    -7.988    -8.069    -0.081     (0)  
    CaHSO4+         4.117e-09   3.416e-09    -8.385    -8.466    -0.081     (0)  
-H(0)          2.082e-38
-   H2              1.041e-38   1.051e-38   -37.983   -37.978     0.004     28.60
-O(0)          2.885e-15
-   O2              1.443e-15   1.457e-15   -14.841   -14.837     0.004     30.77
+H(0)          2.086e-38
+   H2              1.043e-38   1.053e-38   -37.982   -37.977     0.004     28.60
+O(0)          2.873e-15
+   O2              1.436e-15   1.450e-15   -14.843   -14.839     0.004     30.77
 S(-2)         0.000e+00
-   HS-             0.000e+00   0.000e+00  -115.514  -115.600    -0.085     20.97
-   H2S             0.000e+00   0.000e+00  -115.723  -115.719     0.004     37.18
-   S-2             0.000e+00   0.000e+00  -121.057  -121.373    -0.315     (0)  
+   HS-             0.000e+00   0.000e+00  -115.511  -115.596    -0.085     20.97
+   H2S             0.000e+00   0.000e+00  -115.719  -115.715     0.004     37.42
+   S-2             0.000e+00   0.000e+00  -121.054  -121.369    -0.315     (0)  
+   (H2S)2          0.000e+00   0.000e+00  -232.660  -232.656     0.004     29.87
 S(6)          1.526e-02
-   SO4-2           1.049e-02   5.056e-03    -1.979    -2.296    -0.317     15.75
+   SO4-2           1.049e-02   5.056e-03    -1.979    -2.296    -0.317     16.01
    CaSO4           4.766e-03   4.812e-03    -2.322    -2.318     0.004      7.68
    HSO4-           6.639e-08   5.509e-08    -7.178    -7.259    -0.081     40.74
    CaHSO4+         4.117e-09   3.416e-09    -8.385    -8.466    -0.081     (0)  
@@ -603,7 +602,7 @@ S(6)          1.526e-02
   Gypsum            0.00     -4.58   -4.58  CaSO4:2H2O
   H2(g)           -34.87    -37.98   -3.11  H2
   H2O(g)           -1.38     -0.00    1.38  H2O
-  H2S(g)         -114.62   -122.60   -7.98  H2S
+  H2S(g)         -114.67   -122.59   -7.93  H2S
   O2(g)           -11.91    -14.84   -2.93  O2
   Sulfur          -85.68    -80.91    4.77  S
 
@@ -635,16 +634,15 @@ Gypsum            0.00    -4.58     -4.58    1.000e+00   1.985e+00   9.853e-01
 
                                        pH  =   6.986      Charge balance
                                        pe  =  10.338      Adjusted to redox equilibrium
-      Specific Conductance (�S/cm,  31�C)  = 2574
-                          Density (g/cm�)  =   0.99739
-                               Volume (L)  =   0.96903
+      Specific Conductance (µS/cm,  31°C)  = 2571
+                          Density (g/cm³)  =   0.99739
+                               Volume (L)  =   0.96904
+                        Viscosity (mPa s)  =   0.78944
                         Activity of water  =   1.000
                  Ionic strength (mol/kgw)  =   4.198e-02
                        Mass of water (kg)  =   9.645e-01
                  Total alkalinity (eq/kg)  =   1.261e-09
-                    Total carbon (mol/kg)  =   0.000e+00
-                       Total CO2 (mol/kg)  =   0.000e+00
-                         Temperature (�C)  =  31.00
+                         Temperature (°C)  =  31.00
                   Electrical balance (eq)  =  -1.217e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
                                Iterations  =  17
@@ -654,7 +652,7 @@ Gypsum            0.00    -4.58     -4.58    1.000e+00   1.985e+00   9.853e-01
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm�/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
    OH-             1.858e-07   1.526e-07    -6.731    -6.816    -0.085     -3.71
    H+              1.202e-07   1.033e-07    -6.920    -6.986    -0.066      0.00
@@ -670,10 +668,11 @@ O(0)          2.890e-15
    O2              1.445e-15   1.459e-15   -14.840   -14.836     0.004     30.84
 S(-2)         0.000e+00
    HS-             0.000e+00   0.000e+00  -115.007  -115.092    -0.085     21.00
-   H2S             0.000e+00   0.000e+00  -115.214  -115.210     0.004     37.19
+   H2S             0.000e+00   0.000e+00  -115.214  -115.210     0.004     37.64
    S-2             0.000e+00   0.000e+00  -120.533  -120.849    -0.316     (0)  
+   (H2S)2          0.000e+00   0.000e+00  -231.640  -231.635     0.004     29.82
 S(6)          1.529e-02
-   SO4-2           1.050e-02   5.052e-03    -1.979    -2.297    -0.318     15.85
+   SO4-2           1.050e-02   5.052e-03    -1.979    -2.297    -0.318     16.11
    CaSO4           4.792e-03   4.839e-03    -2.319    -2.315     0.004      7.71
    HSO4-           6.997e-08   5.804e-08    -7.155    -7.236    -0.081     40.80
    CaHSO4+         4.335e-09   3.596e-09    -8.363    -8.444    -0.081     (0)  
@@ -686,7 +685,7 @@ S(6)          1.529e-02
   Gypsum            0.00     -4.58   -4.58  CaSO4:2H2O
   H2(g)           -34.71    -37.82   -3.11  H2
   H2O(g)           -1.35     -0.00    1.35  H2O
-  H2S(g)         -114.10   -122.08   -7.98  H2S
+  H2S(g)         -114.15   -122.08   -7.93  H2S
   O2(g)           -11.90    -14.84   -2.93  O2
   Sulfur          -85.31    -80.56    4.74  S
 
@@ -718,16 +717,15 @@ Gypsum            0.00    -4.59     -4.59    1.000e+00   1.985e+00   9.852e-01
 
                                        pH  =   6.973      Charge balance
                                        pe  =  10.271      Adjusted to redox equilibrium
-      Specific Conductance (�S/cm,  32�C)  = 2627
-                          Density (g/cm�)  =   0.99708
-                               Volume (L)  =   0.96934
+      Specific Conductance (µS/cm,  32°C)  = 2620
+                          Density (g/cm³)  =   0.99708
+                               Volume (L)  =   0.96935
+                        Viscosity (mPa s)  =   0.77316
                         Activity of water  =   1.000
                  Ionic strength (mol/kgw)  =   4.200e-02
                        Mass of water (kg)  =   9.645e-01
                  Total alkalinity (eq/kg)  =   1.261e-09
-                    Total carbon (mol/kg)  =   0.000e+00
-                       Total CO2 (mol/kg)  =   0.000e+00
-                         Temperature (�C)  =  32.00
+                         Temperature (°C)  =  32.00
                   Electrical balance (eq)  =  -1.217e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
                                Iterations  =  17
@@ -737,7 +735,7 @@ Gypsum            0.00    -4.59     -4.59    1.000e+00   1.985e+00   9.852e-01
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm�/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
    OH-             1.938e-07   1.591e-07    -6.713    -6.798    -0.086     -3.68
    H+              1.239e-07   1.065e-07    -6.907    -6.973    -0.066      0.00
@@ -753,10 +751,11 @@ O(0)          2.873e-15
    O2              1.436e-15   1.450e-15   -14.843   -14.839     0.004     30.91
 S(-2)         0.000e+00
    HS-             0.000e+00   0.000e+00  -114.495  -114.581    -0.086     21.04
-   H2S             0.000e+00   0.000e+00  -114.702  -114.697     0.004     37.19
+   H2S             0.000e+00   0.000e+00  -114.702  -114.697     0.004     37.85
    S-2             0.000e+00   0.000e+00  -120.006  -120.323    -0.316     (0)  
+   (H2S)2          0.000e+00   0.000e+00  -230.605  -230.601     0.004     29.78
 S(6)          1.532e-02
-   SO4-2           1.050e-02   5.047e-03    -1.979    -2.297    -0.318     15.94
+   SO4-2           1.050e-02   5.047e-03    -1.979    -2.297    -0.318     16.19
    CaSO4           4.818e-03   4.864e-03    -2.317    -2.313     0.004      7.74
    HSO4-           7.372e-08   6.113e-08    -7.132    -7.214    -0.081     40.85
    CaHSO4+         4.563e-09   3.784e-09    -8.341    -8.422    -0.081     (0)  
@@ -769,7 +768,7 @@ S(6)          1.532e-02
   Gypsum            0.00     -4.59   -4.59  CaSO4:2H2O
   H2(g)           -34.55    -37.67   -3.12  H2
   H2O(g)           -1.33     -0.00    1.33  H2O
-  H2S(g)         -113.58   -121.55   -7.98  H2S
+  H2S(g)         -113.63   -121.55   -7.92  H2S
   O2(g)           -11.90    -14.84   -2.94  O2
   Sulfur          -84.93    -80.21    4.72  S
 
@@ -801,16 +800,15 @@ Gypsum            0.00    -4.59     -4.59    1.000e+00   1.985e+00   9.852e-01
 
                                        pH  =   6.960      Charge balance
                                        pe  =  10.206      Adjusted to redox equilibrium
-      Specific Conductance (�S/cm,  33�C)  = 2679
-                          Density (g/cm�)  =   0.99676
+      Specific Conductance (µS/cm,  33°C)  = 2670
+                          Density (g/cm³)  =   0.99675
                                Volume (L)  =   0.96966
+                        Viscosity (mPa s)  =   0.75742
                         Activity of water  =   1.000
                  Ionic strength (mol/kgw)  =   4.201e-02
                        Mass of water (kg)  =   9.645e-01
                  Total alkalinity (eq/kg)  =   1.261e-09
-                    Total carbon (mol/kg)  =   0.000e+00
-                       Total CO2 (mol/kg)  =   0.000e+00
-                         Temperature (�C)  =  33.00
+                         Temperature (°C)  =  33.00
                   Electrical balance (eq)  =  -1.207e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
                                Iterations  =  20
@@ -820,7 +818,7 @@ Gypsum            0.00    -4.59     -4.59    1.000e+00   1.985e+00   9.852e-01
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm�/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
    OH-             2.020e-07   1.658e-07    -6.695    -6.780    -0.086     -3.66
    H+              1.276e-07   1.097e-07    -6.894    -6.960    -0.066      0.00
@@ -836,10 +834,11 @@ O(0)          2.888e-15
    O2              1.444e-15   1.458e-15   -14.840   -14.836     0.004     30.97
 S(-2)         0.000e+00
    HS-             0.000e+00   0.000e+00  -113.998  -114.083    -0.086     21.07
-   H2S             0.000e+00   0.000e+00  -114.202  -114.198     0.004     37.19
+   H2S             0.000e+00   0.000e+00  -114.202  -114.198     0.004     38.05
    S-2             0.000e+00   0.000e+00  -119.493  -119.810    -0.317     (0)  
+   (H2S)2          0.000e+00   0.000e+00  -229.596  -229.592     0.004     29.73
 S(6)          1.534e-02
-   SO4-2           1.050e-02   5.042e-03    -1.979    -2.297    -0.319     16.03
+   SO4-2           1.050e-02   5.042e-03    -1.979    -2.297    -0.319     16.27
    CaSO4           4.841e-03   4.889e-03    -2.315    -2.311     0.004      7.77
    HSO4-           7.765e-08   6.436e-08    -7.110    -7.191    -0.081     40.90
    CaHSO4+         4.801e-09   3.980e-09    -8.319    -8.400    -0.081     (0)  
@@ -852,7 +851,7 @@ S(6)          1.534e-02
   Gypsum            0.00     -4.59   -4.59  CaSO4:2H2O
   H2(g)           -34.40    -37.51   -3.12  H2
   H2O(g)           -1.30     -0.00    1.30  H2O
-  H2S(g)         -113.07   -121.04   -7.97  H2S
+  H2S(g)         -113.12   -121.04   -7.92  H2S
   O2(g)           -11.89    -14.84   -2.95  O2
   Sulfur          -84.57    -79.87    4.70  S
 
@@ -884,16 +883,15 @@ Gypsum            0.00    -4.59     -4.59    1.000e+00   1.985e+00   9.852e-01
 
                                        pH  =   6.947      Charge balance
                                        pe  =  10.140      Adjusted to redox equilibrium
-      Specific Conductance (�S/cm,  34�C)  = 2731
-                          Density (g/cm�)  =   0.99643
+      Specific Conductance (µS/cm,  34°C)  = 2720
+                          Density (g/cm³)  =   0.99642
                                Volume (L)  =   0.96999
+                        Viscosity (mPa s)  =   0.74219
                         Activity of water  =   1.000
                  Ionic strength (mol/kgw)  =   4.201e-02
                        Mass of water (kg)  =   9.645e-01
                  Total alkalinity (eq/kg)  =   1.261e-09
-                    Total carbon (mol/kg)  =   0.000e+00
-                       Total CO2 (mol/kg)  =   0.000e+00
-                         Temperature (�C)  =  34.00
+                         Temperature (°C)  =  34.00
                   Electrical balance (eq)  =  -1.217e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
                                Iterations  =  17
@@ -903,7 +901,7 @@ Gypsum            0.00    -4.59     -4.59    1.000e+00   1.985e+00   9.852e-01
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm�/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
    OH-             2.104e-07   1.727e-07    -6.677    -6.763    -0.086     -3.64
    H+              1.315e-07   1.129e-07    -6.881    -6.947    -0.066      0.00
@@ -919,10 +917,11 @@ O(0)          2.881e-15
    O2              1.440e-15   1.454e-15   -14.842   -14.837     0.004     31.04
 S(-2)         0.000e+00
    HS-             0.000e+00   0.000e+00  -113.496  -113.582    -0.086     21.10
-   H2S             0.000e+00   0.000e+00  -113.699  -113.695     0.004     37.20
+   H2S             0.000e+00   0.000e+00  -113.699  -113.695     0.004     38.25
    S-2             0.000e+00   0.000e+00  -118.976  -119.293    -0.318     (0)  
+   (H2S)2          0.000e+00   0.000e+00  -228.581  -228.577     0.004     29.68
 S(6)          1.537e-02
-   SO4-2           1.050e-02   5.036e-03    -1.979    -2.298    -0.319     16.12
+   SO4-2           1.050e-02   5.036e-03    -1.979    -2.298    -0.319     16.35
    CaSO4           4.864e-03   4.911e-03    -2.313    -2.309     0.004      7.80
    HSO4-           8.176e-08   6.775e-08    -7.087    -7.169    -0.082     40.95
    CaHSO4+         5.049e-09   4.184e-09    -8.297    -8.378    -0.082     (0)  
@@ -935,7 +934,7 @@ S(6)          1.537e-02
   Gypsum            0.00     -4.59   -4.59  CaSO4:2H2O
   H2(g)           -34.24    -37.36   -3.12  H2
   H2O(g)           -1.28     -0.00    1.28  H2O
-  H2S(g)         -112.56   -120.53   -7.97  H2S
+  H2S(g)         -112.61   -120.53   -7.92  H2S
   O2(g)           -11.89    -14.84   -2.95  O2
   Sulfur          -84.20    -79.52    4.68  S
 
@@ -967,16 +966,15 @@ Gypsum            0.00    -4.59     -4.59    1.000e+00   1.985e+00   9.852e-01
 
                                        pH  =   6.935      Charge balance
                                        pe  =  10.074      Adjusted to redox equilibrium
-      Specific Conductance (�S/cm,  35�C)  = 2784
-                          Density (g/cm�)  =   0.99609
+      Specific Conductance (µS/cm,  35°C)  = 2769
+                          Density (g/cm³)  =   0.99608
                                Volume (L)  =   0.97032
+                        Viscosity (mPa s)  =   0.72744
                         Activity of water  =   1.000
                  Ionic strength (mol/kgw)  =   4.200e-02
                        Mass of water (kg)  =   9.645e-01
                  Total alkalinity (eq/kg)  =   1.261e-09
-                    Total carbon (mol/kg)  =   0.000e+00
-                       Total CO2 (mol/kg)  =   0.000e+00
-                         Temperature (�C)  =  35.00
+                         Temperature (°C)  =  35.00
                   Electrical balance (eq)  =  -1.210e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
                                Iterations  =  20
@@ -986,7 +984,7 @@ Gypsum            0.00    -4.59     -4.59    1.000e+00   1.985e+00   9.852e-01
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm�/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
    OH-             2.192e-07   1.798e-07    -6.659    -6.745    -0.086     -3.62
    H+              1.354e-07   1.163e-07    -6.868    -6.935    -0.066      0.00
@@ -1002,10 +1000,11 @@ O(0)          2.875e-15
    O2              1.437e-15   1.451e-15   -14.842   -14.838     0.004     31.10
 S(-2)         0.000e+00
    HS-             0.000e+00   0.000e+00  -112.999  -113.085    -0.086     21.12
-   H2S             0.000e+00   0.000e+00  -113.200  -113.196     0.004     37.20
+   H2S             0.000e+00   0.000e+00  -113.200  -113.196     0.004     38.44
    S-2             0.000e+00   0.000e+00  -118.462  -118.780    -0.318     (0)  
+   (H2S)2          0.000e+00   0.000e+00  -227.574  -227.569     0.004     29.63
 S(6)          1.539e-02
-   SO4-2           1.050e-02   5.029e-03    -1.979    -2.299    -0.320     16.20
+   SO4-2           1.050e-02   5.029e-03    -1.979    -2.299    -0.320     16.42
    CaSO4           4.885e-03   4.932e-03    -2.311    -2.307     0.004      7.83
    HSO4-           8.607e-08   7.130e-08    -7.065    -7.147    -0.082     40.99
    CaHSO4+         5.308e-09   4.397e-09    -8.275    -8.357    -0.082     (0)  
@@ -1018,7 +1017,7 @@ S(6)          1.539e-02
   Gypsum            0.00     -4.59   -4.59  CaSO4:2H2O
   H2(g)           -34.09    -37.21   -3.12  H2
   H2O(g)           -1.26     -0.00    1.26  H2O
-  H2S(g)         -112.05   -120.02   -7.97  H2S
+  H2S(g)         -112.10   -120.02   -7.92  H2S
   O2(g)           -11.88    -14.84   -2.96  O2
   Sulfur          -83.83    -79.18    4.66  S
 
@@ -1050,26 +1049,25 @@ Gypsum            0.00    -4.59     -4.59    1.000e+00   1.985e+00   9.851e-01
 
                                        pH  =   6.922      Charge balance
                                        pe  =  10.010      Adjusted to redox equilibrium
-      Specific Conductance (�S/cm,  36�C)  = 2836
-                          Density (g/cm�)  =   0.99574
+      Specific Conductance (µS/cm,  36°C)  = 2818
+                          Density (g/cm³)  =   0.99574
                                Volume (L)  =   0.97066
+                        Viscosity (mPa s)  =   0.71317
                         Activity of water  =   1.000
                  Ionic strength (mol/kgw)  =   4.199e-02
                        Mass of water (kg)  =   9.645e-01
                  Total alkalinity (eq/kg)  =   1.261e-09
-                    Total carbon (mol/kg)  =   0.000e+00
-                       Total CO2 (mol/kg)  =   0.000e+00
-                         Temperature (�C)  =  36.00
-                  Electrical balance (eq)  =  -1.211e-09
+                         Temperature (°C)  =  36.00
+                  Electrical balance (eq)  =  -1.209e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  18
+                               Iterations  =  16
                                   Total H  = 1.070719e+02
                                   Total O  = 5.359535e+01
 
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm�/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
    OH-             2.282e-07   1.871e-07    -6.642    -6.728    -0.086     -3.60
    H+              1.394e-07   1.196e-07    -6.856    -6.922    -0.066      0.00
@@ -1080,15 +1078,16 @@ Ca            1.540e-02
    CaOH+           8.576e-09   7.102e-09    -8.067    -8.149    -0.082     (0)  
    CaHSO4+         5.578e-09   4.619e-09    -8.254    -8.335    -0.082     (0)  
 H(0)          1.728e-37
-   H2              8.642e-38   8.726e-38   -37.063   -37.059     0.004     28.60
-O(0)          2.874e-15
-   O2              1.437e-15   1.451e-15   -14.843   -14.838     0.004     31.16
+   H2              8.638e-38   8.722e-38   -37.064   -37.059     0.004     28.60
+O(0)          2.877e-15
+   O2              1.438e-15   1.452e-15   -14.842   -14.838     0.004     31.16
 S(-2)         0.000e+00
-   HS-             0.000e+00   0.000e+00  -112.506  -112.592    -0.086     21.15
-   H2S             0.000e+00   0.000e+00  -112.706  -112.702     0.004     37.20
-   S-2             0.000e+00   0.000e+00  -117.954  -118.273    -0.319     (0)  
+   HS-             0.000e+00   0.000e+00  -112.507  -112.593    -0.086     21.15
+   H2S             0.000e+00   0.000e+00  -112.707  -112.702     0.004     38.63
+   S-2             0.000e+00   0.000e+00  -117.955  -118.273    -0.319     (0)  
+   (H2S)2          0.000e+00   0.000e+00  -226.577  -226.573     0.004     29.58
 S(6)          1.540e-02
-   SO4-2           1.050e-02   5.021e-03    -1.979    -2.299    -0.320     16.27
+   SO4-2           1.050e-02   5.021e-03    -1.979    -2.299    -0.320     16.48
    CaSO4           4.905e-03   4.952e-03    -2.309    -2.305     0.004      7.86
    HSO4-           9.058e-08   7.501e-08    -7.043    -7.125    -0.082     41.04
    CaHSO4+         5.578e-09   4.619e-09    -8.254    -8.335    -0.082     (0)  
@@ -1101,7 +1100,7 @@ S(6)          1.540e-02
   Gypsum            0.00     -4.59   -4.59  CaSO4:2H2O
   H2(g)           -33.94    -37.06   -3.12  H2
   H2O(g)           -1.23     -0.00    1.23  H2O
-  H2S(g)         -111.55   -119.51   -7.97  H2S
+  H2S(g)         -111.60   -119.52   -7.92  H2S
   O2(g)           -11.88    -14.84   -2.96  O2
   Sulfur          -83.47    -78.84    4.63  S
 
@@ -1133,26 +1132,25 @@ Gypsum            0.00    -4.59     -4.59    1.000e+00   1.985e+00   9.851e-01
 
                                        pH  =   6.910      Charge balance
                                        pe  =  -1.777      Adjusted to redox equilibrium
-      Specific Conductance (�S/cm,  37�C)  = 2888
-                          Density (g/cm�)  =   0.99538
+      Specific Conductance (µS/cm,  37°C)  = 2867
+                          Density (g/cm³)  =   0.99538
                                Volume (L)  =   0.97101
+                        Viscosity (mPa s)  =   0.69934
                         Activity of water  =   1.000
                  Ionic strength (mol/kgw)  =   4.197e-02
                        Mass of water (kg)  =   9.645e-01
                  Total alkalinity (eq/kg)  =   1.261e-09
-                    Total carbon (mol/kg)  =   0.000e+00
-                       Total CO2 (mol/kg)  =   0.000e+00
-                         Temperature (�C)  =  37.00
-                  Electrical balance (eq)  =  -1.216e-09
+                         Temperature (°C)  =  37.00
+                  Electrical balance (eq)  =  -1.217e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  54
+                               Iterations  =  50
                                   Total H  = 1.070719e+02
                                   Total O  = 5.359542e+01
 
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm�/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
    OH-             2.375e-07   1.947e-07    -6.624    -6.711    -0.086     -3.59
    H+              1.434e-07   1.231e-07    -6.843    -6.910    -0.066      0.00
@@ -1162,16 +1160,17 @@ Ca            1.541e-02
    CaSO4           4.923e-03   4.971e-03    -2.308    -2.304     0.004      7.88
    CaOH+           8.325e-09   6.892e-09    -8.080    -8.162    -0.082     (0)  
    CaHSO4+         5.859e-09   4.850e-09    -8.232    -8.314    -0.082     (0)  
-H(0)          6.796e-14
+H(0)          6.797e-14
    H2              3.398e-14   3.431e-14   -13.469   -13.465     0.004     28.60
 O(0)          0.000e+00
    O2              0.000e+00   0.000e+00   -61.733   -61.728     0.004     31.22
-S(-2)         9.472e-19
-   HS-             5.796e-19   4.752e-19   -18.237   -18.323    -0.086     21.17
-   H2S             3.676e-19   3.711e-19   -18.435   -18.430     0.004     37.20
+S(-2)         9.473e-19
+   HS-             5.797e-19   4.752e-19   -18.237   -18.323    -0.086     21.17
+   H2S             3.676e-19   3.712e-19   -18.435   -18.430     0.004     38.82
    S-2             2.142e-24   1.028e-24   -23.669   -23.988    -0.319     (0)  
+   (H2S)2          9.464e-39   9.556e-39   -38.024   -38.020     0.004     29.53
 S(6)          1.541e-02
-   SO4-2           1.049e-02   5.013e-03    -1.979    -2.300    -0.321     16.34
+   SO4-2           1.049e-02   5.013e-03    -1.979    -2.300    -0.321     16.54
    CaSO4           4.923e-03   4.971e-03    -2.308    -2.304     0.004      7.88
    HSO4-           9.530e-08   7.889e-08    -7.021    -7.103    -0.082     41.08
    CaHSO4+         5.859e-09   4.850e-09    -8.232    -8.314    -0.082     (0)  
@@ -1184,7 +1183,7 @@ S(6)          1.541e-02
   Gypsum            0.00     -4.59   -4.59  CaSO4:2H2O
   H2(g)           -10.34    -13.46   -3.12  H2
   H2O(g)           -1.21     -0.00    1.21  H2O
-  H2S(g)          -17.27    -25.23   -7.97  H2S
+  H2S(g)          -17.31    -25.23   -7.92  H2S
   O2(g)           -58.76    -61.73   -2.97  O2
   Sulfur          -12.78     -8.17    4.61  S
 
@@ -1216,16 +1215,15 @@ Gypsum            0.00    -4.59     -4.59    1.000e+00   1.985e+00   9.851e-01
 
                                        pH  =   6.898      Charge balance
                                        pe  =   9.881      Adjusted to redox equilibrium
-      Specific Conductance (�S/cm,  38�C)  = 2939
-                          Density (g/cm�)  =   0.99502
+      Specific Conductance (µS/cm,  38°C)  = 2916
+                          Density (g/cm³)  =   0.99502
                                Volume (L)  =   0.97137
+                        Viscosity (mPa s)  =   0.68594
                         Activity of water  =   1.000
                  Ionic strength (mol/kgw)  =   4.194e-02
                        Mass of water (kg)  =   9.645e-01
                  Total alkalinity (eq/kg)  =   1.261e-09
-                    Total carbon (mol/kg)  =   0.000e+00
-                       Total CO2 (mol/kg)  =   0.000e+00
-                         Temperature (�C)  =  38.00
+                         Temperature (°C)  =  38.00
                   Electrical balance (eq)  =  -1.214e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
                                Iterations  =  17
@@ -1235,7 +1233,7 @@ Gypsum            0.00    -4.59     -4.59    1.000e+00   1.985e+00   9.851e-01
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm�/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
    OH-             2.471e-07   2.025e-07    -6.607    -6.694    -0.086     -3.58
    H+              1.475e-07   1.266e-07    -6.831    -6.898    -0.066      0.00
@@ -1251,10 +1249,11 @@ O(0)          2.873e-15
    O2              1.436e-15   1.450e-15   -14.843   -14.839     0.004     31.28
 S(-2)         0.000e+00
    HS-             0.000e+00   0.000e+00  -111.531  -111.617    -0.086     21.19
-   H2S             0.000e+00   0.000e+00  -111.727  -111.722     0.004     37.21
+   H2S             0.000e+00   0.000e+00  -111.727  -111.722     0.004     39.00
    S-2             0.000e+00   0.000e+00  -116.947  -117.267    -0.320     (0)  
+   (H2S)2          0.000e+00   0.000e+00  -224.599  -224.595     0.004     29.47
 S(6)          1.543e-02
-   SO4-2           1.049e-02   5.005e-03    -1.979    -2.301    -0.321     16.41
+   SO4-2           1.049e-02   5.005e-03    -1.979    -2.301    -0.321     16.59
    CaSO4           4.940e-03   4.988e-03    -2.306    -2.302     0.004      7.91
    HSO4-           1.002e-07   8.295e-08    -6.999    -7.081    -0.082     41.12
    CaHSO4+         6.152e-09   5.091e-09    -8.211    -8.293    -0.082     (0)  
@@ -1267,7 +1266,7 @@ S(6)          1.543e-02
   Gypsum            0.00     -4.59   -4.59  CaSO4:2H2O
   H2(g)           -33.64    -36.76   -3.13  H2
   H2O(g)           -1.18     -0.00    1.18  H2O
-  H2S(g)         -110.55   -118.51   -7.97  H2S
+  H2S(g)         -110.60   -118.51   -7.92  H2S
   O2(g)           -11.86    -14.84   -2.97  O2
   Sulfur          -82.76    -78.17    4.59  S
 
@@ -1299,16 +1298,15 @@ Gypsum            0.00    -4.59     -4.59    1.000e+00   1.985e+00   9.851e-01
 
                                        pH  =   6.886      Charge balance
                                        pe  =   9.848      Adjusted to redox equilibrium
-      Specific Conductance (�S/cm,  39�C)  = 2991
-                          Density (g/cm�)  =   0.99465
+      Specific Conductance (µS/cm,  39°C)  = 2964
+                          Density (g/cm³)  =   0.99465
                                Volume (L)  =   0.97173
+                        Viscosity (mPa s)  =   0.67295
                         Activity of water  =   1.000
                  Ionic strength (mol/kgw)  =   4.191e-02
                        Mass of water (kg)  =   9.645e-01
                  Total alkalinity (eq/kg)  =   1.261e-09
-                    Total carbon (mol/kg)  =   0.000e+00
-                       Total CO2 (mol/kg)  =   0.000e+00
-                         Temperature (�C)  =  39.00
+                         Temperature (°C)  =  39.00
                   Electrical balance (eq)  =  -1.214e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
                                Iterations  =  15
@@ -1318,7 +1316,7 @@ Gypsum            0.00    -4.59     -4.59    1.000e+00   1.985e+00   9.851e-01
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm�/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
    OH-             2.570e-07   2.105e-07    -6.590    -6.677    -0.087     -3.56
    H+              1.517e-07   1.301e-07    -6.819    -6.886    -0.067      0.00
@@ -1334,10 +1332,11 @@ O(0)          3.801e-15
    O2              1.901e-15   1.919e-15   -14.721   -14.717     0.004     31.34
 S(-2)         0.000e+00
    HS-             0.000e+00   0.000e+00  -111.291  -111.378    -0.087     21.21
-   H2S             0.000e+00   0.000e+00  -111.485  -111.481     0.004     37.21
+   H2S             0.000e+00   0.000e+00  -111.485  -111.481     0.004     39.18
    S-2             0.000e+00   0.000e+00  -116.693  -117.013    -0.320     (0)  
+   (H2S)2          0.000e+00   0.000e+00  -224.107  -224.103     0.004     29.42
 S(6)          1.543e-02
-   SO4-2           1.048e-02   4.995e-03    -1.980    -2.301    -0.322     16.47
+   SO4-2           1.048e-02   4.995e-03    -1.980    -2.301    -0.322     16.63
    CaSO4           4.955e-03   5.003e-03    -2.305    -2.301     0.004      7.94
    HSO4-           1.054e-07   8.720e-08    -6.977    -7.060    -0.082     41.15
    CaHSO4+         6.456e-09   5.341e-09    -8.190    -8.272    -0.082     (0)  
@@ -1350,7 +1349,7 @@ S(6)          1.543e-02
   Gypsum            0.00     -4.59   -4.59  CaSO4:2H2O
   H2(g)           -33.55    -36.67   -3.13  H2
   H2O(g)           -1.16     -0.00    1.16  H2O
-  H2S(g)         -110.30   -118.26   -7.96  H2S
+  H2S(g)         -110.35   -118.26   -7.92  H2S
   O2(g)           -11.74    -14.72   -2.98  O2
   Sulfur          -82.58    -78.01    4.57  S
 
@@ -1382,16 +1381,15 @@ Gypsum            0.00    -4.60     -4.60    1.000e+00   1.985e+00   9.851e-01
 
                                        pH  =   6.874      Charge balance
                                        pe  =   9.755      Adjusted to redox equilibrium
-      Specific Conductance (�S/cm,  40�C)  = 3042
-                          Density (g/cm�)  =   0.99427
-                               Volume (L)  =   0.97210
+      Specific Conductance (µS/cm,  40°C)  = 3012
+                          Density (g/cm³)  =   0.99427
+                               Volume (L)  =   0.97211
+                        Viscosity (mPa s)  =   0.66036
                         Activity of water  =   1.000
                  Ionic strength (mol/kgw)  =   4.187e-02
                        Mass of water (kg)  =   9.645e-01
                  Total alkalinity (eq/kg)  =   1.261e-09
-                    Total carbon (mol/kg)  =   0.000e+00
-                       Total CO2 (mol/kg)  =   0.000e+00
-                         Temperature (�C)  =  40.00
+                         Temperature (°C)  =  40.00
                   Electrical balance (eq)  =  -1.214e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
                                Iterations  =  17
@@ -1401,7 +1399,7 @@ Gypsum            0.00    -4.60     -4.60    1.000e+00   1.985e+00   9.851e-01
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm�/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
    OH-             2.671e-07   2.188e-07    -6.573    -6.660    -0.087     -3.55
    H+              1.559e-07   1.338e-07    -6.807    -6.874    -0.067      0.00
@@ -1417,10 +1415,11 @@ O(0)          2.896e-15
    O2              1.448e-15   1.462e-15   -14.839   -14.835     0.004     31.40
 S(-2)         0.000e+00
    HS-             0.000e+00   0.000e+00  -110.576  -110.662    -0.087     21.23
-   H2S             0.000e+00   0.000e+00  -110.767  -110.763     0.004     37.21
+   H2S             0.000e+00   0.000e+00  -110.767  -110.763     0.004     39.35
    S-2             0.000e+00   0.000e+00  -115.961  -116.282    -0.320     (0)  
+   (H2S)2          0.000e+00   0.000e+00  -222.663  -222.659     0.004     29.37
 S(6)          1.544e-02
-   SO4-2           1.047e-02   4.985e-03    -1.980    -2.302    -0.322     16.53
+   SO4-2           1.047e-02   4.985e-03    -1.980    -2.302    -0.322     16.67
    CaSO4           4.969e-03   5.017e-03    -2.304    -2.300     0.004      7.96
    HSO4-           1.108e-07   9.163e-08    -6.956    -7.038    -0.082     41.19
    CaHSO4+         6.773e-09   5.602e-09    -8.169    -8.252    -0.082     (0)  
@@ -1433,7 +1432,7 @@ S(6)          1.544e-02
   Gypsum            0.00     -4.60   -4.60  CaSO4:2H2O
   H2(g)           -33.34    -36.47   -3.13  H2
   H2O(g)           -1.14     -0.00    1.14  H2O
-  H2S(g)         -109.57   -117.54   -7.96  H2S
+  H2S(g)         -109.62   -117.54   -7.92  H2S
   O2(g)           -11.85    -14.84   -2.98  O2
   Sulfur          -82.06    -77.51    4.55  S
 
@@ -1465,16 +1464,15 @@ Gypsum            0.00    -4.60     -4.60    1.000e+00   1.985e+00   9.851e-01
 
                                        pH  =   6.862      Charge balance
                                        pe  =   9.691      Adjusted to redox equilibrium
-      Specific Conductance (�S/cm,  41�C)  = 3093
-                          Density (g/cm�)  =   0.99388
+      Specific Conductance (µS/cm,  41°C)  = 3060
+                          Density (g/cm³)  =   0.99388
                                Volume (L)  =   0.97248
+                        Viscosity (mPa s)  =   0.64814
                         Activity of water  =   1.000
                  Ionic strength (mol/kgw)  =   4.182e-02
                        Mass of water (kg)  =   9.645e-01
                  Total alkalinity (eq/kg)  =   1.261e-09
-                    Total carbon (mol/kg)  =   0.000e+00
-                       Total CO2 (mol/kg)  =   0.000e+00
-                         Temperature (�C)  =  41.00
+                         Temperature (°C)  =  41.00
                   Electrical balance (eq)  =  -1.213e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
                                Iterations  =  15
@@ -1484,7 +1482,7 @@ Gypsum            0.00    -4.60     -4.60    1.000e+00   1.985e+00   9.851e-01
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm�/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
    OH-             2.776e-07   2.273e-07    -6.557    -6.643    -0.087     -3.55
    H+              1.603e-07   1.374e-07    -6.795    -6.862    -0.067      0.00
@@ -1500,10 +1498,11 @@ O(0)          2.876e-15
    O2              1.438e-15   1.452e-15   -14.842   -14.838     0.004     31.46
 S(-2)         0.000e+00
    HS-             0.000e+00   0.000e+00  -110.093  -110.180    -0.087     21.25
-   H2S             0.000e+00   0.000e+00  -110.283  -110.279     0.004     37.22
+   H2S             0.000e+00   0.000e+00  -110.283  -110.279     0.004     39.52
    S-2             0.000e+00   0.000e+00  -115.464  -115.785    -0.321     (0)  
+   (H2S)2          0.000e+00   0.000e+00  -221.686  -221.681     0.004     29.31
 S(6)          1.544e-02
-   SO4-2           1.046e-02   4.975e-03    -1.981    -2.303    -0.323     16.58
+   SO4-2           1.046e-02   4.975e-03    -1.981    -2.303    -0.323     16.71
    CaSO4           4.982e-03   5.030e-03    -2.303    -2.298     0.004      7.99
    HSO4-           1.164e-07   9.626e-08    -6.934    -7.017    -0.083     41.22
    CaHSO4+         7.102e-09   5.872e-09    -8.149    -8.231    -0.083     (0)  
@@ -1516,7 +1515,7 @@ S(6)          1.544e-02
   Gypsum            0.00     -4.60   -4.60  CaSO4:2H2O
   H2(g)           -33.19    -36.32   -3.13  H2
   H2O(g)           -1.12     -0.00    1.12  H2O
-  H2S(g)         -109.08   -117.04   -7.96  H2S
+  H2S(g)         -109.13   -117.04   -7.92  H2S
   O2(g)           -11.85    -14.84   -2.99  O2
   Sulfur          -81.70    -77.17    4.53  S
 
@@ -1548,16 +1547,15 @@ Gypsum            0.00    -4.60     -4.60    1.000e+00   1.985e+00   9.851e-01
 
                                        pH  =   6.850      Charge balance
                                        pe  =   9.628      Adjusted to redox equilibrium
-      Specific Conductance (�S/cm,  42�C)  = 3144
-                          Density (g/cm�)  =   0.99348
+      Specific Conductance (µS/cm,  42°C)  = 3108
+                          Density (g/cm³)  =   0.99348
                                Volume (L)  =   0.97287
+                        Viscosity (mPa s)  =   0.63629
                         Activity of water  =   1.000
                  Ionic strength (mol/kgw)  =   4.177e-02
                        Mass of water (kg)  =   9.645e-01
                  Total alkalinity (eq/kg)  =   1.261e-09
-                    Total carbon (mol/kg)  =   0.000e+00
-                       Total CO2 (mol/kg)  =   0.000e+00
-                         Temperature (�C)  =  42.00
+                         Temperature (°C)  =  42.00
                   Electrical balance (eq)  =  -1.214e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
                                Iterations  =  15
@@ -1567,7 +1565,7 @@ Gypsum            0.00    -4.60     -4.60    1.000e+00   1.985e+00   9.851e-01
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm�/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
    OH-             2.884e-07   2.361e-07    -6.540    -6.627    -0.087     -3.54
    H+              1.646e-07   1.412e-07    -6.783    -6.850    -0.067      0.00
@@ -1577,16 +1575,17 @@ Ca            1.544e-02
    CaSO4           4.993e-03   5.042e-03    -2.302    -2.297     0.004      8.01
    CaHSO4+         7.443e-09   6.153e-09    -8.128    -8.211    -0.083     (0)  
    CaOH+           7.197e-09   5.949e-09    -8.143    -8.226    -0.083     (0)  
-H(0)          1.320e-36
-   H2              6.602e-37   6.665e-37   -36.180   -36.176     0.004     28.59
-O(0)          2.879e-15
-   O2              1.439e-15   1.453e-15   -14.842   -14.838     0.004     31.51
+H(0)          1.318e-36
+   H2              6.588e-37   6.652e-37   -36.181   -36.177     0.004     28.59
+O(0)          2.890e-15
+   O2              1.445e-15   1.459e-15   -14.840   -14.836     0.004     31.51
 S(-2)         0.000e+00
-   HS-             0.000e+00   0.000e+00  -109.621  -109.708    -0.087     21.27
-   H2S             0.000e+00   0.000e+00  -109.808  -109.804     0.004     37.22
-   S-2             0.000e+00   0.000e+00  -114.976  -115.297    -0.321     (0)  
+   HS-             0.000e+00   0.000e+00  -109.625  -109.712    -0.087     21.27
+   H2S             0.000e+00   0.000e+00  -109.812  -109.808     0.004     39.69
+   S-2             0.000e+00   0.000e+00  -114.980  -115.301    -0.321     (0)  
+   (H2S)2          0.000e+00   0.000e+00  -220.735  -220.731     0.004     29.26
 S(6)          1.544e-02
-   SO4-2           1.044e-02   4.964e-03    -1.981    -2.304    -0.323     16.63
+   SO4-2           1.044e-02   4.964e-03    -1.981    -2.304    -0.323     16.74
    CaSO4           4.993e-03   5.042e-03    -2.302    -2.297     0.004      8.01
    HSO4-           1.223e-07   1.011e-07    -6.913    -6.995    -0.083     41.26
    CaHSO4+         7.443e-09   6.153e-09    -8.128    -8.211    -0.083     (0)  
@@ -1599,9 +1598,9 @@ S(6)          1.544e-02
   Gypsum            0.00     -4.60   -4.60  CaSO4:2H2O
   H2(g)           -33.05    -36.18   -3.13  H2
   H2O(g)           -1.09     -0.00    1.09  H2O
-  H2S(g)         -108.60   -116.56   -7.96  H2S
+  H2S(g)         -108.65   -116.56   -7.92  H2S
   O2(g)           -11.84    -14.84   -2.99  O2
-  Sulfur          -81.35    -76.85    4.51  S
+  Sulfur          -81.36    -76.85    4.51  S
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -1631,16 +1630,15 @@ Gypsum            0.00    -4.60     -4.60    1.000e+00   1.985e+00   9.851e-01
 
                                        pH  =   6.839      Charge balance
                                        pe  =   9.566      Adjusted to redox equilibrium
-      Specific Conductance (�S/cm,  43�C)  = 3194
-                          Density (g/cm�)  =   0.99308
+      Specific Conductance (µS/cm,  43°C)  = 3155
+                          Density (g/cm³)  =   0.99308
                                Volume (L)  =   0.97326
+                        Viscosity (mPa s)  =   0.62478
                         Activity of water  =   1.000
                  Ionic strength (mol/kgw)  =   4.171e-02
                        Mass of water (kg)  =   9.645e-01
                  Total alkalinity (eq/kg)  =   1.261e-09
-                    Total carbon (mol/kg)  =   0.000e+00
-                       Total CO2 (mol/kg)  =   0.000e+00
-                         Temperature (�C)  =  43.00
+                         Temperature (°C)  =  43.00
                   Electrical balance (eq)  =  -1.214e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
                                Iterations  =  15
@@ -1650,7 +1648,7 @@ Gypsum            0.00    -4.60     -4.60    1.000e+00   1.985e+00   9.851e-01
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm�/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
    OH-             2.996e-07   2.452e-07    -6.523    -6.611    -0.087     -3.54
    H+              1.691e-07   1.450e-07    -6.772    -6.839    -0.067      0.00
@@ -1666,10 +1664,11 @@ O(0)          2.879e-15
    O2              1.439e-15   1.453e-15   -14.842   -14.838     0.004     31.57
 S(-2)         0.000e+00
    HS-             0.000e+00   0.000e+00  -109.151  -109.238    -0.087     21.28
-   H2S             0.000e+00   0.000e+00  -109.336  -109.332     0.004     37.22
+   H2S             0.000e+00   0.000e+00  -109.336  -109.332     0.004     39.86
    S-2             0.000e+00   0.000e+00  -114.491  -114.813    -0.322     (0)  
+   (H2S)2          0.000e+00   0.000e+00  -219.775  -219.771     0.004     29.20
 S(6)          1.543e-02
-   SO4-2           1.043e-02   4.952e-03    -1.982    -2.305    -0.323     16.67
+   SO4-2           1.043e-02   4.952e-03    -1.982    -2.305    -0.323     16.77
    CaSO4           5.003e-03   5.052e-03    -2.301    -2.297     0.004      8.04
    HSO4-           1.284e-07   1.061e-07    -6.891    -6.974    -0.083     41.29
    CaHSO4+         7.798e-09   6.445e-09    -8.108    -8.191    -0.083     (0)  
@@ -1682,7 +1681,7 @@ S(6)          1.543e-02
   Gypsum            0.00     -4.60   -4.60  CaSO4:2H2O
   H2(g)           -32.90    -36.03   -3.13  H2
   H2O(g)           -1.07     -0.00    1.07  H2O
-  H2S(g)         -108.12   -116.08   -7.96  H2S
+  H2S(g)         -108.16   -116.08   -7.92  H2S
   O2(g)           -11.84    -14.84   -3.00  O2
   Sulfur          -81.01    -76.52    4.49  S
 
@@ -1714,16 +1713,15 @@ Gypsum            0.00    -4.60     -4.60    1.000e+00   1.985e+00   9.851e-01
 
                                        pH  =   6.827      Charge balance
                                        pe  =   9.503      Adjusted to redox equilibrium
-      Specific Conductance (�S/cm,  44�C)  = 3245
-                          Density (g/cm�)  =   0.99267
-                               Volume (L)  =   0.97366
+      Specific Conductance (µS/cm,  44°C)  = 3201
+                          Density (g/cm³)  =   0.99267
+                               Volume (L)  =   0.97367
+                        Viscosity (mPa s)  =   0.61361
                         Activity of water  =   1.000
                  Ionic strength (mol/kgw)  =   4.165e-02
                        Mass of water (kg)  =   9.645e-01
                  Total alkalinity (eq/kg)  =   1.261e-09
-                    Total carbon (mol/kg)  =   0.000e+00
-                       Total CO2 (mol/kg)  =   0.000e+00
-                         Temperature (�C)  =  44.00
+                         Temperature (°C)  =  44.00
                   Electrical balance (eq)  =  -1.215e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
                                Iterations  =  15
@@ -1733,7 +1731,7 @@ Gypsum            0.00    -4.60     -4.60    1.000e+00   1.985e+00   9.851e-01
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm�/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
    OH-             3.111e-07   2.545e-07    -6.507    -6.594    -0.087     -3.53
    H+              1.736e-07   1.488e-07    -6.760    -6.827    -0.067      0.00
@@ -1749,10 +1747,11 @@ O(0)          2.875e-15
    O2              1.438e-15   1.451e-15   -14.842   -14.838     0.004     31.62
 S(-2)         0.000e+00
    HS-             0.000e+00   0.000e+00  -108.683  -108.770    -0.087     21.29
-   H2S             0.000e+00   0.000e+00  -108.866  -108.862     0.004     37.22
+   H2S             0.000e+00   0.000e+00  -108.866  -108.862     0.004     40.02
    S-2             0.000e+00   0.000e+00  -114.007  -114.330    -0.322     (0)  
+   (H2S)2          0.000e+00   0.000e+00  -218.827  -218.822     0.004     29.14
 S(6)          1.542e-02
-   SO4-2           1.041e-02   4.940e-03    -1.982    -2.306    -0.324     16.71
+   SO4-2           1.041e-02   4.940e-03    -1.982    -2.306    -0.324     16.79
    CaSO4           5.012e-03   5.060e-03    -2.300    -2.296     0.004      8.06
    HSO4-           1.348e-07   1.114e-07    -6.870    -6.953    -0.083     41.32
    CaHSO4+         8.167e-09   6.747e-09    -8.088    -8.171    -0.083     (0)  
@@ -1765,7 +1764,7 @@ S(6)          1.542e-02
   Gypsum            0.00     -4.60   -4.60  CaSO4:2H2O
   H2(g)           -32.76    -35.89   -3.13  H2
   H2O(g)           -1.05     -0.00    1.05  H2O
-  H2S(g)         -107.64   -115.60   -7.96  H2S
+  H2S(g)         -107.68   -115.60   -7.91  H2S
   O2(g)           -11.83    -14.84   -3.00  O2
   Sulfur          -80.66    -76.20    4.46  S
 
@@ -1797,16 +1796,15 @@ Gypsum            0.00    -4.61     -4.61    1.000e+00   1.985e+00   9.851e-01
 
                                        pH  =   6.816      Charge balance
                                        pe  =   9.442      Adjusted to redox equilibrium
-      Specific Conductance (�S/cm,  45�C)  = 3294
-                          Density (g/cm�)  =   0.99225
+      Specific Conductance (µS/cm,  45°C)  = 3248
+                          Density (g/cm³)  =   0.99225
                                Volume (L)  =   0.97407
+                        Viscosity (mPa s)  =   0.60276
                         Activity of water  =   1.000
                  Ionic strength (mol/kgw)  =   4.158e-02
                        Mass of water (kg)  =   9.645e-01
                  Total alkalinity (eq/kg)  =   1.261e-09
-                    Total carbon (mol/kg)  =   0.000e+00
-                       Total CO2 (mol/kg)  =   0.000e+00
-                         Temperature (�C)  =  45.00
+                         Temperature (°C)  =  45.00
                   Electrical balance (eq)  =  -1.216e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
                                Iterations  =  20
@@ -1816,7 +1814,7 @@ Gypsum            0.00    -4.61     -4.61    1.000e+00   1.985e+00   9.851e-01
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm�/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
    OH-             3.229e-07   2.641e-07    -6.491    -6.578    -0.087     -3.53
    H+              1.782e-07   1.527e-07    -6.749    -6.816    -0.067      0.00
@@ -1826,16 +1824,17 @@ Ca            1.541e-02
    CaSO4           5.019e-03   5.068e-03    -2.299    -2.295     0.004      8.08
    CaHSO4+         8.549e-09   7.061e-09    -8.068    -8.151    -0.083     (0)  
    CaOH+           6.610e-09   5.460e-09    -8.180    -8.263    -0.083     (0)  
-H(0)          3.550e-36
-   H2              1.775e-36   1.792e-36   -35.751   -35.747     0.004     28.59
-O(0)          2.874e-15
-   O2              1.437e-15   1.451e-15   -14.843   -14.838     0.004     31.67
+H(0)          3.538e-36
+   H2              1.769e-36   1.786e-36   -35.752   -35.748     0.004     28.59
+O(0)          2.894e-15
+   O2              1.447e-15   1.461e-15   -14.840   -14.835     0.004     31.67
 S(-2)         0.000e+00
-   HS-             0.000e+00   0.000e+00  -108.219  -108.306    -0.087     21.30
-   H2S             0.000e+00   0.000e+00  -108.399  -108.395     0.004     37.23
-   S-2             0.000e+00   0.000e+00  -113.528  -113.850    -0.323     (0)  
+   HS-             0.000e+00   0.000e+00  -108.225  -108.312    -0.087     21.30
+   H2S             0.000e+00   0.000e+00  -108.405  -108.401     0.004     40.17
+   S-2             0.000e+00   0.000e+00  -113.534  -113.856    -0.323     (0)  
+   (H2S)2          0.000e+00   0.000e+00  -217.897  -217.893     0.004     29.09
 S(6)          1.541e-02
-   SO4-2           1.040e-02   4.927e-03    -1.983    -2.307    -0.324     16.75
+   SO4-2           1.040e-02   4.927e-03    -1.983    -2.307    -0.324     16.81
    CaSO4           5.019e-03   5.068e-03    -2.299    -2.295     0.004      8.08
    HSO4-           1.415e-07   1.169e-07    -6.849    -6.932    -0.083     41.35
    CaHSO4+         8.549e-09   7.061e-09    -8.068    -8.151    -0.083     (0)  
@@ -1846,11 +1845,11 @@ S(6)          1.541e-02
 
   Anhydrite        -0.09     -4.61   -4.51  CaSO4
   Gypsum            0.00     -4.61   -4.61  CaSO4:2H2O
-  H2(g)           -32.61    -35.75   -3.13  H2
+  H2(g)           -32.62    -35.75   -3.13  H2
   H2O(g)           -1.03     -0.00    1.03  H2O
-  H2S(g)         -107.17   -115.12   -7.95  H2S
+  H2S(g)         -107.21   -115.13   -7.91  H2S
   O2(g)           -11.83    -14.84   -3.01  O2
-  Sulfur          -80.32    -75.88    4.44  S
+  Sulfur          -80.33    -75.88    4.44  S
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -1879,17 +1878,16 @@ Gypsum            0.00    -4.61     -4.61    1.000e+00   1.985e+00   9.851e-01
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.805      Charge balance
-                                       pe  =   9.380      Adjusted to redox equilibrium
-      Specific Conductance (�S/cm,  46�C)  = 3344
-                          Density (g/cm�)  =   0.99183
+                                       pe  =   9.381      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm,  46°C)  = 3294
+                          Density (g/cm³)  =   0.99183
                                Volume (L)  =   0.97449
+                        Viscosity (mPa s)  =   0.59222
                         Activity of water  =   1.000
                  Ionic strength (mol/kgw)  =   4.151e-02
                        Mass of water (kg)  =   9.645e-01
                  Total alkalinity (eq/kg)  =   1.261e-09
-                    Total carbon (mol/kg)  =   0.000e+00
-                       Total CO2 (mol/kg)  =   0.000e+00
-                         Temperature (�C)  =  46.00
+                         Temperature (°C)  =  46.00
                   Electrical balance (eq)  =  -1.216e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
                                Iterations  =  21
@@ -1899,7 +1897,7 @@ Gypsum            0.00    -4.61     -4.61    1.000e+00   1.985e+00   9.851e-01
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm�/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
    OH-             3.350e-07   2.740e-07    -6.475    -6.562    -0.087     -3.53
    H+              1.828e-07   1.566e-07    -6.738    -6.805    -0.067      0.00
@@ -1909,16 +1907,17 @@ Ca            1.540e-02
    CaSO4           5.025e-03   5.073e-03    -2.299    -2.295     0.004      8.11
    CaHSO4+         8.945e-09   7.386e-09    -8.048    -8.132    -0.083     (0)  
    CaOH+           6.428e-09   5.308e-09    -8.192    -8.275    -0.083     (0)  
-H(0)          4.913e-36
-   H2              2.456e-36   2.480e-36   -35.610   -35.606     0.004     28.59
-O(0)          2.877e-15
-   O2              1.438e-15   1.452e-15   -14.842   -14.838     0.004     31.72
+H(0)          4.904e-36
+   H2              2.452e-36   2.475e-36   -35.611   -35.606     0.004     28.59
+O(0)          2.887e-15
+   O2              1.444e-15   1.458e-15   -14.841   -14.836     0.004     31.72
 S(-2)         0.000e+00
-   HS-             0.000e+00   0.000e+00  -107.759  -107.846    -0.087     21.31
-   H2S             0.000e+00   0.000e+00  -107.937  -107.933     0.004     37.23
-   S-2             0.000e+00   0.000e+00  -113.053  -113.376    -0.323     (0)  
+   HS-             0.000e+00   0.000e+00  -107.762  -107.850    -0.087     21.31
+   H2S             0.000e+00   0.000e+00  -107.940  -107.936     0.004     40.33
+   S-2             0.000e+00   0.000e+00  -113.056  -113.379    -0.323     (0)  
+   (H2S)2          0.000e+00   0.000e+00  -216.959  -216.955     0.004     29.03
 S(6)          1.540e-02
-   SO4-2           1.038e-02   4.914e-03    -1.984    -2.309    -0.325     16.78
+   SO4-2           1.038e-02   4.914e-03    -1.984    -2.309    -0.325     16.82
    CaSO4           5.025e-03   5.073e-03    -2.299    -2.295     0.004      8.11
    HSO4-           1.485e-07   1.226e-07    -6.828    -6.912    -0.083     41.37
    CaHSO4+         8.945e-09   7.386e-09    -8.048    -8.132    -0.083     (0)  
@@ -1931,7 +1930,7 @@ S(6)          1.540e-02
   Gypsum            0.00     -4.61   -4.61  CaSO4:2H2O
   H2(g)           -32.47    -35.61   -3.13  H2
   H2O(g)           -1.00     -0.00    1.00  H2O
-  H2S(g)         -106.70   -114.65   -7.95  H2S
+  H2S(g)         -106.74   -114.65   -7.91  H2S
   O2(g)           -11.82    -14.84   -3.01  O2
   Sulfur          -79.99    -75.56    4.42  S
 
@@ -1963,16 +1962,15 @@ Gypsum            0.00    -4.61     -4.61    1.000e+00   1.985e+00   9.852e-01
 
                                        pH  =   6.794      Charge balance
                                        pe  =   9.319      Adjusted to redox equilibrium
-      Specific Conductance (�S/cm,  47�C)  = 3393
-                          Density (g/cm�)  =   0.99140
+      Specific Conductance (µS/cm,  47°C)  = 3339
+                          Density (g/cm³)  =   0.99140
                                Volume (L)  =   0.97491
+                        Viscosity (mPa s)  =   0.58198
                         Activity of water  =   1.000
                  Ionic strength (mol/kgw)  =   4.142e-02
                        Mass of water (kg)  =   9.645e-01
                  Total alkalinity (eq/kg)  =   1.261e-09
-                    Total carbon (mol/kg)  =   0.000e+00
-                       Total CO2 (mol/kg)  =   0.000e+00
-                         Temperature (�C)  =  47.00
+                         Temperature (°C)  =  47.00
                   Electrical balance (eq)  =  -1.216e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
                                Iterations  =  19
@@ -1982,7 +1980,7 @@ Gypsum            0.00    -4.61     -4.61    1.000e+00   1.985e+00   9.852e-01
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm�/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
    OH-             3.476e-07   2.842e-07    -6.459    -6.546    -0.087     -3.53
    H+              1.875e-07   1.606e-07    -6.727    -6.794    -0.067      0.00
@@ -1992,16 +1990,17 @@ Ca            1.539e-02
    CaSO4           5.030e-03   5.078e-03    -2.298    -2.294     0.004      8.13
    CaHSO4+         9.355e-09   7.723e-09    -8.029    -8.112    -0.083     (0)  
    CaOH+           6.252e-09   5.162e-09    -8.204    -8.287    -0.083     (0)  
-H(0)          6.789e-36
-   H2              3.395e-36   3.427e-36   -35.469   -35.465     0.004     28.59
-O(0)          2.875e-15
-   O2              1.438e-15   1.451e-15   -14.842   -14.838     0.004     31.77
+H(0)          6.791e-36
+   H2              3.396e-36   3.428e-36   -35.469   -35.465     0.004     28.59
+O(0)          2.874e-15
+   O2              1.437e-15   1.451e-15   -14.843   -14.838     0.004     31.77
 S(-2)         0.000e+00
-   HS-             0.000e+00   0.000e+00  -107.301  -107.388    -0.087     21.32
-   H2S             0.000e+00   0.000e+00  -107.476  -107.472     0.004     37.23
-   S-2             0.000e+00   0.000e+00  -112.579  -112.903    -0.323     (0)  
+   HS-             0.000e+00   0.000e+00  -107.300  -107.388    -0.087     21.32
+   H2S             0.000e+00   0.000e+00  -107.475  -107.471     0.004     40.48
+   S-2             0.000e+00   0.000e+00  -112.579  -112.902    -0.323     (0)  
+   (H2S)2          0.000e+00   0.000e+00  -216.022  -216.018     0.004     28.97
 S(6)          1.539e-02
-   SO4-2           1.036e-02   4.900e-03    -1.985    -2.310    -0.325     16.81
+   SO4-2           1.036e-02   4.900e-03    -1.985    -2.310    -0.325     16.82
    CaSO4           5.030e-03   5.078e-03    -2.298    -2.294     0.004      8.13
    HSO4-           1.557e-07   1.286e-07    -6.808    -6.891    -0.083     41.40
    CaHSO4+         9.355e-09   7.723e-09    -8.029    -8.112    -0.083     (0)  
@@ -2012,11 +2011,11 @@ S(6)          1.539e-02
 
   Anhydrite        -0.07     -4.61   -4.54  CaSO4
   Gypsum            0.00     -4.61   -4.61  CaSO4:2H2O
-  H2(g)           -32.33    -35.47   -3.13  H2
+  H2(g)           -32.33    -35.46   -3.13  H2
   H2O(g)           -0.98     -0.00    0.98  H2O
-  H2S(g)         -106.23   -114.18   -7.95  H2S
+  H2S(g)         -106.27   -114.18   -7.91  H2S
   O2(g)           -11.82    -14.84   -3.02  O2
-  Sulfur          -79.65    -75.25    4.40  S
+  Sulfur          -79.65    -75.24    4.40  S
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -2045,17 +2044,16 @@ Gypsum            0.00    -4.61     -4.61    1.000e+00   1.985e+00   9.852e-01
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.783      Charge balance
-                                       pe  =   9.257      Adjusted to redox equilibrium
-      Specific Conductance (�S/cm,  48�C)  = 3442
-                          Density (g/cm�)  =   0.99096
+                                       pe  =   9.288      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm,  48°C)  = 3384
+                          Density (g/cm³)  =   0.99096
                                Volume (L)  =   0.97534
+                        Viscosity (mPa s)  =   0.57202
                         Activity of water  =   1.000
                  Ionic strength (mol/kgw)  =   4.134e-02
                        Mass of water (kg)  =   9.645e-01
                  Total alkalinity (eq/kg)  =   1.261e-09
-                    Total carbon (mol/kg)  =   0.000e+00
-                       Total CO2 (mol/kg)  =   0.000e+00
-                         Temperature (�C)  =  48.00
+                         Temperature (°C)  =  48.00
                   Electrical balance (eq)  =  -1.217e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
                                Iterations  =  18
@@ -2065,7 +2063,7 @@ Gypsum            0.00    -4.61     -4.61    1.000e+00   1.985e+00   9.852e-01
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm�/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
    OH-             3.605e-07   2.947e-07    -6.443    -6.531    -0.088     -3.54
    H+              1.922e-07   1.646e-07    -6.716    -6.783    -0.067      0.00
@@ -2075,16 +2073,17 @@ Ca            1.537e-02
    CaSO4           5.033e-03   5.081e-03    -2.298    -2.294     0.004      8.15
    CaHSO4+         9.781e-09   8.072e-09    -8.010    -8.093    -0.083     (0)  
    CaOH+           6.083e-09   5.020e-09    -8.216    -8.299    -0.083     (0)  
-H(0)          9.405e-36
-   H2              4.702e-36   4.747e-36   -35.328   -35.324     0.004     28.59
-O(0)          2.849e-15
-   O2              1.424e-15   1.438e-15   -14.846   -14.842     0.004     31.83
+H(0)          8.174e-36
+   H2              4.087e-36   4.126e-36   -35.389   -35.384     0.004     28.59
+O(0)          3.771e-15
+   O2              1.886e-15   1.904e-15   -14.725   -14.720     0.004     31.83
 S(-2)         0.000e+00
-   HS-             0.000e+00   0.000e+00  -106.838  -106.926    -0.088     21.33
-   H2S             0.000e+00   0.000e+00  -107.010  -107.006     0.004     37.23
-   S-2             0.000e+00   0.000e+00  -112.101  -112.425    -0.324     (0)  
+   HS-             0.000e+00   0.000e+00  -107.082  -107.169    -0.088     21.33
+   H2S             0.000e+00   0.000e+00  -107.254  -107.250     0.004     40.63
+   S-2             0.000e+00   0.000e+00  -112.345  -112.669    -0.324     (0)  
+   (H2S)2          0.000e+00   0.000e+00  -215.572  -215.568     0.004     28.91
 S(6)          1.537e-02
-   SO4-2           1.033e-02   4.886e-03    -1.986    -2.311    -0.325     16.84
+   SO4-2           1.033e-02   4.886e-03    -1.986    -2.311    -0.325     16.83
    CaSO4           5.033e-03   5.081e-03    -2.298    -2.294     0.004      8.15
    HSO4-           1.633e-07   1.348e-07    -6.787    -6.870    -0.083     41.42
    CaHSO4+         9.781e-09   8.072e-09    -8.010    -8.093    -0.083     (0)  
@@ -2095,11 +2094,11 @@ S(6)          1.537e-02
 
   Anhydrite        -0.06     -4.61   -4.55  CaSO4
   Gypsum            0.00     -4.61   -4.61  CaSO4:2H2O
-  H2(g)           -32.19    -35.32   -3.14  H2
+  H2(g)           -32.25    -35.38   -3.14  H2
   H2O(g)           -0.96     -0.00    0.96  H2O
-  H2S(g)         -105.76   -113.71   -7.95  H2S
-  O2(g)           -11.82    -14.84   -3.02  O2
-  Sulfur          -79.31    -74.93    4.38  S
+  H2S(g)         -106.04   -113.95   -7.91  H2S
+  O2(g)           -11.70    -14.72   -3.02  O2
+  Sulfur          -79.49    -75.11    4.38  S
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -2129,16 +2128,15 @@ Gypsum            0.00    -4.62     -4.62    1.000e+00   1.985e+00   9.852e-01
 
                                        pH  =   6.773      Charge balance
                                        pe  =   9.197      Adjusted to redox equilibrium
-      Specific Conductance (�S/cm,  49�C)  = 3490
-                          Density (g/cm�)  =   0.99051
+      Specific Conductance (µS/cm,  49°C)  = 3429
+                          Density (g/cm³)  =   0.99051
                                Volume (L)  =   0.97578
+                        Viscosity (mPa s)  =   0.56234
                         Activity of water  =   1.000
                  Ionic strength (mol/kgw)  =   4.125e-02
                        Mass of water (kg)  =   9.645e-01
                  Total alkalinity (eq/kg)  =   1.261e-09
-                    Total carbon (mol/kg)  =   0.000e+00
-                       Total CO2 (mol/kg)  =   0.000e+00
-                         Temperature (�C)  =  49.00
+                         Temperature (°C)  =  49.00
                   Electrical balance (eq)  =  -1.216e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
                                Iterations  =  18
@@ -2148,7 +2146,7 @@ Gypsum            0.00    -4.62     -4.62    1.000e+00   1.985e+00   9.852e-01
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm�/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
    OH-             3.737e-07   3.054e-07    -6.427    -6.515    -0.088     -3.54
    H+              1.970e-07   1.687e-07    -6.705    -6.773    -0.067      0.00
@@ -2164,10 +2162,11 @@ O(0)          2.849e-15
    O2              1.424e-15   1.438e-15   -14.846   -14.842     0.004     31.88
 S(-2)         0.000e+00
    HS-             0.000e+00   0.000e+00  -106.386  -106.474    -0.088     21.33
-   H2S             0.000e+00   0.000e+00  -106.556  -106.552     0.004     37.23
+   H2S             0.000e+00   0.000e+00  -106.556  -106.552     0.004     40.78
    S-2             0.000e+00   0.000e+00  -111.634  -111.958    -0.324     (0)  
+   (H2S)2          0.000e+00   0.000e+00  -214.168  -214.164     0.004     28.84
 S(6)          1.535e-02
-   SO4-2           1.031e-02   4.872e-03    -1.987    -2.312    -0.326     16.86
+   SO4-2           1.031e-02   4.872e-03    -1.987    -2.312    -0.326     16.83
    CaSO4           5.035e-03   5.083e-03    -2.298    -2.294     0.004      8.17
    HSO4-           1.711e-07   1.412e-07    -6.767    -6.850    -0.083     41.44
    CaHSO4+         1.022e-08   8.434e-09    -7.991    -8.074    -0.083     (0)  
@@ -2180,7 +2179,7 @@ S(6)          1.535e-02
   Gypsum            0.00     -4.62   -4.62  CaSO4:2H2O
   H2(g)           -32.05    -35.18   -3.14  H2
   H2O(g)           -0.94     -0.00    0.94  H2O
-  H2S(g)         -105.30   -113.25   -7.95  H2S
+  H2S(g)         -105.33   -113.25   -7.91  H2S
   O2(g)           -11.82    -14.84   -3.03  O2
   Sulfur          -78.98    -74.61    4.36  S
 
@@ -2212,17 +2211,16 @@ Gypsum            0.00    -4.62     -4.62    1.000e+00   1.985e+00   9.852e-01
 
                                        pH  =   6.762      Charge balance
                                        pe  =  -1.655      Adjusted to redox equilibrium
-      Specific Conductance (�S/cm,  50�C)  = 3538
-                          Density (g/cm�)  =   0.99006
+      Specific Conductance (µS/cm,  50°C)  = 3473
+                          Density (g/cm³)  =   0.99006
                                Volume (L)  =   0.97622
+                        Viscosity (mPa s)  =   0.55292
                         Activity of water  =   1.000
                  Ionic strength (mol/kgw)  =   4.115e-02
                        Mass of water (kg)  =   9.645e-01
                  Total alkalinity (eq/kg)  =   1.261e-09
-                    Total carbon (mol/kg)  =   0.000e+00
-                       Total CO2 (mol/kg)  =   0.000e+00
-                         Temperature (�C)  =  50.00
-                  Electrical balance (eq)  =  -1.208e-09
+                         Temperature (°C)  =  50.00
+                  Electrical balance (eq)  =  -1.217e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
                                Iterations  =  48
                                   Total H  = 1.070716e+02
@@ -2231,7 +2229,7 @@ Gypsum            0.00    -4.62     -4.62    1.000e+00   1.985e+00   9.852e-01
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm�/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
    OH-             3.874e-07   3.165e-07    -6.412    -6.500    -0.088     -3.55
    H+              2.019e-07   1.728e-07    -6.695    -6.762    -0.067      0.00
@@ -2242,15 +2240,16 @@ Ca            1.532e-02
    CaHSO4+         1.068e-08   8.808e-09    -7.972    -8.055    -0.084     (0)  
    CaOH+           5.761e-09   4.752e-09    -8.240    -8.323    -0.084     (0)  
 H(0)          6.798e-14
-   H2              3.399e-14   3.431e-14   -13.469   -13.465     0.004     28.59
+   H2              3.399e-14   3.432e-14   -13.469   -13.465     0.004     28.59
 O(0)          0.000e+00
-   O2              0.000e+00   0.000e+00   -58.011   -58.007     0.004     31.92
-S(-2)         4.155e-20
+   O2              0.000e+00   0.000e+00   -58.012   -58.007     0.004     31.92
+S(-2)         4.156e-20
    HS-             2.472e-20   2.020e-20   -19.607   -19.695    -0.088     21.34
-   H2S             1.683e-20   1.699e-20   -19.774   -19.770     0.004     37.24
-   S-2             1.446e-25   6.851e-26   -24.840   -25.164    -0.324     (0)  
+   H2S             1.684e-20   1.700e-20   -19.774   -19.770     0.004     40.92
+   S-2             1.446e-25   6.853e-26   -24.840   -25.164    -0.324     (0)  
+   (H2S)2          0.000e+00   0.000e+00   -40.597   -40.593     0.004     28.78
 S(6)          1.532e-02
-   SO4-2           1.029e-02   4.856e-03    -1.988    -2.314    -0.326     16.88
+   SO4-2           1.029e-02   4.856e-03    -1.988    -2.314    -0.326     16.82
    CaSO4           5.036e-03   5.084e-03    -2.298    -2.294     0.004      8.19
    HSO4-           1.793e-07   1.479e-07    -6.746    -6.830    -0.084     41.46
    CaHSO4+         1.068e-08   8.808e-09    -7.972    -8.055    -0.084     (0)  
@@ -2263,7 +2262,7 @@ S(6)          1.532e-02
   Gypsum            0.00     -4.62   -4.62  CaSO4:2H2O
   H2(g)           -10.33    -13.46   -3.14  H2
   H2O(g)           -0.92     -0.00    0.92  H2O
-  H2S(g)          -18.51    -26.46   -7.95  H2S
+  H2S(g)          -18.54    -26.46   -7.91  H2S
   O2(g)           -54.98    -58.01   -3.03  O2
   Sulfur          -13.90     -9.55    4.34  S
 
@@ -2295,16 +2294,15 @@ Gypsum            0.00    -4.62     -4.62    1.000e+00   1.985e+00   9.852e-01
 
                                        pH  =   6.752      Charge balance
                                        pe  =   9.078      Adjusted to redox equilibrium
-      Specific Conductance (�S/cm,  51�C)  = 3586
-                          Density (g/cm�)  =   0.98960
+      Specific Conductance (µS/cm,  51°C)  = 3517
+                          Density (g/cm³)  =   0.98960
                                Volume (L)  =   0.97667
+                        Viscosity (mPa s)  =   0.54376
                         Activity of water  =   1.000
                  Ionic strength (mol/kgw)  =   4.105e-02
                        Mass of water (kg)  =   9.645e-01
                  Total alkalinity (eq/kg)  =   1.261e-09
-                    Total carbon (mol/kg)  =   0.000e+00
-                       Total CO2 (mol/kg)  =   0.000e+00
-                         Temperature (�C)  =  51.00
+                         Temperature (°C)  =  51.00
                   Electrical balance (eq)  =  -1.217e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
                                Iterations  =  17
@@ -2314,7 +2312,7 @@ Gypsum            0.00    -4.62     -4.62    1.000e+00   1.985e+00   9.852e-01
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm�/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
    OH-             4.014e-07   3.280e-07    -6.396    -6.484    -0.088     -3.56
    H+              2.068e-07   1.770e-07    -6.684    -6.752    -0.068      0.00
@@ -2330,10 +2328,11 @@ O(0)          2.880e-15
    O2              1.440e-15   1.454e-15   -14.842   -14.838     0.004     31.97
 S(-2)         0.000e+00
    HS-             0.000e+00   0.000e+00  -105.501  -105.588    -0.088     21.34
-   H2S             0.000e+00   0.000e+00  -105.665  -105.661     0.004     37.24
+   H2S             0.000e+00   0.000e+00  -105.665  -105.661     0.004     41.06
    S-2             0.000e+00   0.000e+00  -110.718  -111.043    -0.325     (0)  
+   (H2S)2          0.000e+00   0.000e+00  -212.371  -212.367     0.004     28.72
 S(6)          1.530e-02
-   SO4-2           1.026e-02   4.841e-03    -1.989    -2.315    -0.326     16.89
+   SO4-2           1.026e-02   4.841e-03    -1.989    -2.315    -0.326     16.81
    CaSO4           5.036e-03   5.083e-03    -2.298    -2.294     0.004      8.21
    HSO4-           1.879e-07   1.549e-07    -6.726    -6.810    -0.084     41.48
    CaHSO4+         1.115e-08   9.194e-09    -7.953    -8.036    -0.084     (0)  
@@ -2346,7 +2345,7 @@ S(6)          1.530e-02
   Gypsum            0.00     -4.62   -4.62  CaSO4:2H2O
   H2(g)           -31.78    -34.91   -3.14  H2
   H2O(g)           -0.89     -0.00    0.89  H2O
-  H2S(g)         -104.39   -112.34   -7.95  H2S
+  H2S(g)         -104.43   -112.34   -7.91  H2S
   O2(g)           -11.80    -14.84   -3.03  O2
   Sulfur          -78.32    -74.00    4.32  S
 
@@ -2378,16 +2377,15 @@ Gypsum            0.00    -4.63     -4.63    1.000e+00   1.985e+00   9.853e-01
 
                                        pH  =   6.742      Charge balance
                                        pe  =   9.047      Adjusted to redox equilibrium
-      Specific Conductance (�S/cm,  52�C)  = 3633
-                          Density (g/cm�)  =   0.98913
+      Specific Conductance (µS/cm,  52°C)  = 3560
+                          Density (g/cm³)  =   0.98913
                                Volume (L)  =   0.97712
+                        Viscosity (mPa s)  =   0.53485
                         Activity of water  =   1.000
                  Ionic strength (mol/kgw)  =   4.094e-02
                        Mass of water (kg)  =   9.645e-01
                  Total alkalinity (eq/kg)  =   1.261e-09
-                    Total carbon (mol/kg)  =   0.000e+00
-                       Total CO2 (mol/kg)  =   0.000e+00
-                         Temperature (�C)  =  52.00
+                         Temperature (°C)  =  52.00
                   Electrical balance (eq)  =  -1.216e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
                                Iterations  =  18
@@ -2397,7 +2395,7 @@ Gypsum            0.00    -4.63     -4.63    1.000e+00   1.985e+00   9.853e-01
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm�/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
    OH-             4.159e-07   3.397e-07    -6.381    -6.469    -0.088     -3.57
    H+              2.117e-07   1.812e-07    -6.674    -6.742    -0.068      0.00
@@ -2413,10 +2411,11 @@ O(0)          3.761e-15
    O2              1.880e-15   1.898e-15   -14.726   -14.722     0.004     32.02
 S(-2)         0.000e+00
    HS-             0.000e+00   0.000e+00  -105.289  -105.377    -0.088     21.34
-   H2S             0.000e+00   0.000e+00  -105.450  -105.446     0.004     37.24
+   H2S             0.000e+00   0.000e+00  -105.450  -105.446     0.004     41.20
    S-2             0.000e+00   0.000e+00  -110.492  -110.817    -0.325     (0)  
+   (H2S)2          0.000e+00   0.000e+00  -211.936  -211.932     0.004     28.65
 S(6)          1.527e-02
-   SO4-2           1.023e-02   4.825e-03    -1.990    -2.317    -0.327     16.90
+   SO4-2           1.023e-02   4.825e-03    -1.990    -2.317    -0.327     16.80
    CaSO4           5.034e-03   5.082e-03    -2.298    -2.294     0.004      8.23
    HSO4-           1.967e-07   1.622e-07    -6.706    -6.790    -0.084     41.50
    CaHSO4+         1.163e-08   9.594e-09    -7.934    -8.018    -0.084     (0)  
@@ -2429,7 +2428,7 @@ S(6)          1.527e-02
   Gypsum            0.00     -4.63   -4.63  CaSO4:2H2O
   H2(g)           -31.70    -34.83   -3.14  H2
   H2O(g)           -0.87     -0.00    0.87  H2O
-  H2S(g)         -104.17   -112.12   -7.94  H2S
+  H2S(g)         -104.20   -112.12   -7.91  H2S
   O2(g)           -11.68    -14.72   -3.04  O2
   Sulfur          -78.17    -73.87    4.30  S
 
@@ -2460,17 +2459,16 @@ Gypsum            0.00    -4.63     -4.63    1.000e+00   1.985e+00   9.853e-01
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.732      Charge balance
-                                       pe  =   8.957      Adjusted to redox equilibrium
-      Specific Conductance (�S/cm,  53�C)  = 3679
-                          Density (g/cm�)  =   0.98866
+                                       pe  =   8.915      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm,  53°C)  = 3602
+                          Density (g/cm³)  =   0.98866
                                Volume (L)  =   0.97759
+                        Viscosity (mPa s)  =   0.52617
                         Activity of water  =   1.000
                  Ionic strength (mol/kgw)  =   4.083e-02
                        Mass of water (kg)  =   9.645e-01
                  Total alkalinity (eq/kg)  =   1.261e-09
-                    Total carbon (mol/kg)  =   0.000e+00
-                       Total CO2 (mol/kg)  =   0.000e+00
-                         Temperature (�C)  =  53.00
+                         Temperature (°C)  =  53.00
                   Electrical balance (eq)  =  -1.216e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
                                Iterations  =  18
@@ -2480,7 +2478,7 @@ Gypsum            0.00    -4.63     -4.63    1.000e+00   1.985e+00   9.853e-01
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm�/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
    OH-             4.308e-07   3.518e-07    -6.366    -6.454    -0.088     -3.58
    H+              2.167e-07   1.855e-07    -6.664    -6.732    -0.068      0.00
@@ -2490,16 +2488,17 @@ Ca            1.524e-02
    CaSO4           5.031e-03   5.078e-03    -2.298    -2.294     0.004      8.25
    CaHSO4+         1.214e-08   1.001e-08    -7.916    -8.000    -0.084     (0)  
    CaOH+           5.318e-09   4.384e-09    -8.274    -8.358    -0.084     (0)  
-H(0)          4.556e-35
-   H2              2.278e-35   2.300e-35   -34.642   -34.638     0.004     28.59
-O(0)          2.843e-15
-   O2              1.422e-15   1.435e-15   -14.847   -14.843     0.004     32.07
+H(0)          5.522e-35
+   H2              2.761e-35   2.787e-35   -34.559   -34.555     0.004     28.59
+O(0)          1.936e-15
+   O2              9.678e-16   9.770e-16   -15.014   -15.010     0.004     32.07
 S(-2)         0.000e+00
-   HS-             0.000e+00   0.000e+00  -104.606  -104.694    -0.088     21.34
-   H2S             0.000e+00   0.000e+00  -104.764  -104.760     0.004     37.24
-   S-2             0.000e+00   0.000e+00  -109.794  -110.119    -0.325     (0)  
+   HS-             0.000e+00   0.000e+00  -104.272  -104.360    -0.088     21.34
+   H2S             0.000e+00   0.000e+00  -104.430  -104.426     0.004     41.34
+   S-2             0.000e+00   0.000e+00  -109.460  -109.785    -0.325     (0)  
+   (H2S)2          0.000e+00   0.000e+00  -209.889  -209.885     0.004     28.59
 S(6)          1.524e-02
-   SO4-2           1.021e-02   4.808e-03    -1.991    -2.318    -0.327     16.91
+   SO4-2           1.021e-02   4.808e-03    -1.991    -2.318    -0.327     16.78
    CaSO4           5.031e-03   5.078e-03    -2.298    -2.294     0.004      8.25
    HSO4-           2.059e-07   1.698e-07    -6.686    -6.770    -0.084     41.52
    CaHSO4+         1.214e-08   1.001e-08    -7.916    -8.000    -0.084     (0)  
@@ -2510,11 +2509,11 @@ S(6)          1.524e-02
 
   Anhydrite        -0.01     -4.63   -4.61  CaSO4
   Gypsum            0.00     -4.63   -4.63  CaSO4:2H2O
-  H2(g)           -31.50    -34.64   -3.14  H2
+  H2(g)           -31.42    -34.55   -3.14  H2
   H2O(g)           -0.85     -0.00    0.85  H2O
-  H2S(g)         -103.48   -111.43   -7.94  H2S
-  O2(g)           -11.80    -14.84   -3.04  O2
-  Sulfur          -77.67    -73.38    4.28  S
+  H2S(g)         -103.18   -111.09   -7.91  H2S
+  O2(g)           -11.97    -15.01   -3.04  O2
+  Sulfur          -77.42    -73.13    4.28  S
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -2544,26 +2543,25 @@ Gypsum            0.00    -4.63     -4.63    1.000e+00   1.985e+00   9.853e-01
 
                                        pH  =   6.722      Charge balance
                                        pe  =  -1.622      Adjusted to redox equilibrium
-      Specific Conductance (�S/cm,  54�C)  = 3726
-                          Density (g/cm�)  =   0.98818
+      Specific Conductance (µS/cm,  54°C)  = 3644
+                          Density (g/cm³)  =   0.98818
                                Volume (L)  =   0.97806
+                        Viscosity (mPa s)  =   0.51773
                         Activity of water  =   1.000
                  Ionic strength (mol/kgw)  =   4.071e-02
                        Mass of water (kg)  =   9.645e-01
                  Total alkalinity (eq/kg)  =   1.261e-09
-                    Total carbon (mol/kg)  =   0.000e+00
-                       Total CO2 (mol/kg)  =   0.000e+00
-                         Temperature (�C)  =  54.00
-                  Electrical balance (eq)  =  -1.012e-09
+                         Temperature (°C)  =  54.00
+                  Electrical balance (eq)  =  -1.217e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  46
+                               Iterations  =  47
                                   Total H  = 1.070711e+02
                                   Total O  = 5.359420e+01
 
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm�/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
    OH-             4.461e-07   3.642e-07    -6.351    -6.439    -0.088     -3.59
    H+              2.218e-07   1.898e-07    -6.654    -6.722    -0.068      0.00
@@ -2578,11 +2576,12 @@ H(0)          6.798e-14
 O(0)          0.000e+00
    O2              0.000e+00   0.000e+00   -56.926   -56.922     0.004     32.11
 S(-2)         1.656e-20
-   HS-             9.745e-21   7.957e-21   -20.011   -20.099    -0.088     21.34
-   H2S             6.817e-21   6.881e-21   -20.166   -20.162     0.004     37.24
-   S-2             6.551e-26   3.096e-26   -25.184   -25.509    -0.326     (0)  
+   HS-             9.742e-21   7.955e-21   -20.011   -20.099    -0.088     21.34
+   H2S             6.815e-21   6.879e-21   -20.167   -20.162     0.004     41.47
+   S-2             6.549e-26   3.095e-26   -25.184   -25.509    -0.326     (0)  
+   (H2S)2          0.000e+00   0.000e+00   -41.355   -41.350     0.004     28.52
 S(6)          1.520e-02
-   SO4-2           1.018e-02   4.791e-03    -1.992    -2.320    -0.327     16.92
+   SO4-2           1.018e-02   4.791e-03    -1.992    -2.320    -0.327     16.76
    CaSO4           5.027e-03   5.074e-03    -2.299    -2.295     0.004      8.27
    HSO4-           2.155e-07   1.777e-07    -6.666    -6.750    -0.084     41.53
    CaHSO4+         1.266e-08   1.043e-08    -7.898    -7.982    -0.084     (0)  
@@ -2595,7 +2594,7 @@ S(6)          1.520e-02
   Gypsum            0.00     -4.63   -4.63  CaSO4:2H2O
   H2(g)           -10.33    -13.46   -3.14  H2
   H2O(g)           -0.83     -0.00    0.83  H2O
-  H2S(g)          -18.88    -26.82   -7.94  H2S
+  H2S(g)          -18.91    -26.82   -7.91  H2S
   O2(g)           -53.88    -56.92   -3.05  O2
   Sulfur          -14.23     -9.96    4.26  S
 
@@ -2627,16 +2626,15 @@ Gypsum           -0.01    -4.64     -4.63    1.000e+00           0  -1.000e+00
 
                                        pH  =   6.711      Charge balance
                                        pe  =   8.832      Adjusted to redox equilibrium
-      Specific Conductance (�S/cm,  55�C)  = 3738
-                          Density (g/cm�)  =   0.98767
+      Specific Conductance (µS/cm,  55°C)  = 3653
+                          Density (g/cm³)  =   0.98767
                                Volume (L)  =   1.05111
+                        Viscosity (mPa s)  =   0.50945
                         Activity of water  =   1.000
                  Ionic strength (mol/kgw)  =   4.020e-02
                        Mass of water (kg)  =   1.036e+00
                  Total alkalinity (eq/kg)  =   1.174e-09
-                    Total carbon (mol/kg)  =   0.000e+00
-                       Total CO2 (mol/kg)  =   0.000e+00
-                         Temperature (�C)  =  55.00
+                         Temperature (°C)  =  55.00
                   Electrical balance (eq)  =  -1.217e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
                                Iterations  =  18
@@ -2646,7 +2644,7 @@ Gypsum           -0.01    -4.64     -4.63    1.000e+00           0  -1.000e+00
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm�/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
    OH-             4.606e-07   3.763e-07    -6.337    -6.424    -0.088     -3.60
    H+              2.272e-07   1.944e-07    -6.644    -6.711    -0.068      0.00
@@ -2662,10 +2660,11 @@ O(0)          2.654e-15
    O2              1.327e-15   1.339e-15   -14.877   -14.873     0.004     32.16
 S(-2)         0.000e+00
    HS-             0.000e+00   0.000e+00  -103.677  -103.764    -0.088     21.34
-   H2S             0.000e+00   0.000e+00  -103.828  -103.824     0.004     37.25
+   H2S             0.000e+00   0.000e+00  -103.828  -103.824     0.004     41.61
    S-2             0.000e+00   0.000e+00  -108.836  -109.160    -0.325     (0)  
+   (H2S)2          0.000e+00   0.000e+00  -208.670  -208.666     0.004     28.46
 S(6)          1.500e-02
-   SO4-2           1.005e-02   4.742e-03    -1.998    -2.324    -0.326     16.91
+   SO4-2           1.005e-02   4.742e-03    -1.998    -2.324    -0.326     16.73
    CaSO4           4.953e-03   4.999e-03    -2.305    -2.301     0.004      8.29
    HSO4-           2.242e-07   1.849e-07    -6.649    -6.733    -0.084     41.54
    CaHSO4+         1.303e-08   1.074e-08    -7.885    -7.969    -0.084     (0)  
@@ -2678,7 +2677,7 @@ S(6)          1.500e-02
   Gypsum           -0.01     -4.64   -4.63  CaSO4:2H2O
   H2(g)           -31.22    -34.36   -3.14  H2
   H2O(g)           -0.81     -0.00    0.81  H2O
-  H2S(g)         -102.53   -110.48   -7.94  H2S
+  H2S(g)         -102.56   -110.48   -7.92  H2S
   O2(g)           -11.82    -14.87   -3.05  O2
   Sulfur          -76.98    -72.74    4.25  S
 
@@ -2710,16 +2709,15 @@ Gypsum           -0.02    -4.65     -4.64    1.000e+00           0  -1.000e+00
 
                                        pH  =   6.700      Charge balance
                                        pe  =   8.775      Adjusted to redox equilibrium
-      Specific Conductance (�S/cm,  56�C)  = 3729
-                          Density (g/cm�)  =   0.98714
+      Specific Conductance (µS/cm,  56°C)  = 3641
+                          Density (g/cm³)  =   0.98714
                                Volume (L)  =   1.05163
+                        Viscosity (mPa s)  =   0.50137
                         Activity of water  =   1.000
                  Ionic strength (mol/kgw)  =   3.946e-02
                        Mass of water (kg)  =   1.036e+00
                  Total alkalinity (eq/kg)  =   1.174e-09
-                    Total carbon (mol/kg)  =   0.000e+00
-                       Total CO2 (mol/kg)  =   0.000e+00
-                         Temperature (�C)  =  56.00
+                         Temperature (°C)  =  56.00
                   Electrical balance (eq)  =  -1.217e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
                                Iterations  =  18
@@ -2729,7 +2727,7 @@ Gypsum           -0.02    -4.65     -4.64    1.000e+00           0  -1.000e+00
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm�/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
    OH-             4.748e-07   3.883e-07    -6.324    -6.411    -0.087     -3.62
    H+              2.328e-07   1.993e-07    -6.633    -6.700    -0.067      0.00
@@ -2745,10 +2743,11 @@ O(0)          2.644e-15
    O2              1.322e-15   1.334e-15   -14.879   -14.875     0.004     32.20
 S(-2)         0.000e+00
    HS-             0.000e+00   0.000e+00  -103.245  -103.333    -0.087     21.34
-   H2S             0.000e+00   0.000e+00  -103.391  -103.387     0.004     37.25
+   H2S             0.000e+00   0.000e+00  -103.391  -103.387     0.004     41.74
    S-2             0.000e+00   0.000e+00  -108.392  -108.715    -0.323     (0)  
+   (H2S)2          0.000e+00   0.000e+00  -207.791  -207.787     0.004     28.39
 S(6)          1.470e-02
-   SO4-2           9.866e-03   4.672e-03    -2.006    -2.330    -0.325     16.90
+   SO4-2           9.866e-03   4.672e-03    -2.006    -2.330    -0.325     16.69
    CaSO4           4.838e-03   4.882e-03    -2.315    -2.311     0.004      8.31
    HSO4-           2.323e-07   1.918e-07    -6.634    -6.717    -0.083     41.55
    CaHSO4+         1.330e-08   1.098e-08    -7.876    -7.960    -0.083     (0)  
@@ -2761,7 +2760,7 @@ S(6)          1.470e-02
   Gypsum           -0.02     -4.65   -4.64  CaSO4:2H2O
   H2(g)           -31.08    -34.22   -3.14  H2
   H2O(g)           -0.79     -0.00    0.79  H2O
-  H2S(g)         -102.09   -110.03   -7.94  H2S
+  H2S(g)         -102.12   -110.03   -7.92  H2S
   O2(g)           -11.82    -14.87   -3.05  O2
   Sulfur          -76.66    -72.44    4.23  S
 
@@ -2793,16 +2792,15 @@ Gypsum           -0.03    -4.67     -4.64    1.000e+00           0  -1.000e+00
 
                                        pH  =   6.690      Charge balance
                                        pe  =   8.718      Adjusted to redox equilibrium
-      Specific Conductance (�S/cm,  57�C)  = 3719
-                          Density (g/cm�)  =   0.98661
-                               Volume (L)  =   1.05216
+      Specific Conductance (µS/cm,  57°C)  = 3628
+                          Density (g/cm³)  =   0.98661
+                               Volume (L)  =   1.05215
+                        Viscosity (mPa s)  =   0.49349
                         Activity of water  =   1.000
                  Ionic strength (mol/kgw)  =   3.874e-02
                        Mass of water (kg)  =   1.036e+00
                  Total alkalinity (eq/kg)  =   1.174e-09
-                    Total carbon (mol/kg)  =   0.000e+00
-                       Total CO2 (mol/kg)  =   0.000e+00
-                         Temperature (�C)  =  57.00
+                         Temperature (°C)  =  57.00
                   Electrical balance (eq)  =  -1.217e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
                                Iterations  =  18
@@ -2812,7 +2810,7 @@ Gypsum           -0.03    -4.67     -4.64    1.000e+00           0  -1.000e+00
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm�/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
    OH-             4.893e-07   4.006e-07    -6.310    -6.397    -0.087     -3.64
    H+              2.385e-07   2.043e-07    -6.623    -6.690    -0.067      0.00
@@ -2828,10 +2826,11 @@ O(0)          2.663e-15
    O2              1.332e-15   1.343e-15   -14.876   -14.872     0.004     32.25
 S(-2)         0.000e+00
    HS-             0.000e+00   0.000e+00  -102.827  -102.913    -0.087     21.33
-   H2S             0.000e+00   0.000e+00  -102.968  -102.964     0.004     37.25
+   H2S             0.000e+00   0.000e+00  -102.968  -102.964     0.004     41.86
    S-2             0.000e+00   0.000e+00  -107.961  -108.282    -0.321     (0)  
+   (H2S)2          0.000e+00   0.000e+00  -206.937  -206.934     0.004     28.32
 S(6)          1.441e-02
-   SO4-2           9.684e-03   4.603e-03    -2.014    -2.337    -0.323     16.89
+   SO4-2           9.684e-03   4.603e-03    -2.014    -2.337    -0.323     16.65
    CaSO4           4.725e-03   4.767e-03    -2.326    -2.322     0.004      8.32
    HSO4-           2.407e-07   1.989e-07    -6.619    -6.701    -0.083     41.56
    CaHSO4+         1.357e-08   1.121e-08    -7.868    -7.950    -0.083     (0)  
@@ -2844,7 +2843,7 @@ S(6)          1.441e-02
   Gypsum           -0.03     -4.67   -4.64  CaSO4:2H2O
   H2(g)           -30.95    -34.09   -3.14  H2
   H2O(g)           -0.77     -0.00    0.77  H2O
-  H2S(g)         -101.66   -109.60   -7.94  H2S
+  H2S(g)         -101.69   -109.60   -7.92  H2S
   O2(g)           -11.82    -14.87   -3.06  O2
   Sulfur          -76.35    -72.15    4.21  S
 
@@ -2875,17 +2874,16 @@ Gypsum           -0.04    -4.68     -4.64    1.000e+00           0  -1.000e+00
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.679      Charge balance
-                                       pe  =   8.691      Adjusted to redox equilibrium
-      Specific Conductance (�S/cm,  58�C)  = 3709
-                          Density (g/cm�)  =   0.98607
+                                       pe  =   8.661      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm,  58°C)  = 3614
+                          Density (g/cm³)  =   0.98607
                                Volume (L)  =   1.05269
+                        Viscosity (mPa s)  =   0.48582
                         Activity of water  =   1.000
                  Ionic strength (mol/kgw)  =   3.802e-02
                        Mass of water (kg)  =   1.036e+00
                  Total alkalinity (eq/kg)  =   1.174e-09
-                    Total carbon (mol/kg)  =   0.000e+00
-                       Total CO2 (mol/kg)  =   0.000e+00
-                         Temperature (�C)  =  58.00
+                         Temperature (°C)  =  58.00
                   Electrical balance (eq)  =  -1.216e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
                                Iterations  =  17
@@ -2895,7 +2893,7 @@ Gypsum           -0.04    -4.68     -4.64    1.000e+00           0  -1.000e+00
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm�/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
    OH-             5.041e-07   4.132e-07    -6.298    -6.384    -0.086     -3.66
    H+              2.442e-07   2.094e-07    -6.612    -6.679    -0.067      0.00
@@ -2905,16 +2903,17 @@ Ca            1.412e-02
    CaSO4           4.613e-03   4.654e-03    -2.336    -2.332     0.004      8.34
    CaHSO4+         1.384e-08   1.144e-08    -7.859    -7.941    -0.082     (0)  
    CaOH+           4.424e-09   3.658e-09    -8.354    -8.437    -0.082     (0)  
-H(0)          1.896e-34
-   H2              9.479e-35   9.562e-35   -34.023   -34.019     0.004     28.58
-O(0)          3.503e-15
-   O2              1.751e-15   1.767e-15   -14.757   -14.753     0.004     32.29
+H(0)          2.181e-34
+   H2              1.091e-34   1.100e-34   -33.962   -33.959     0.004     28.58
+O(0)          2.646e-15
+   O2              1.323e-15   1.334e-15   -14.878   -14.875     0.004     32.29
 S(-2)         0.000e+00
-   HS-             0.000e+00   0.000e+00  -102.642  -102.728    -0.086     21.32
-   H2S             0.000e+00   0.000e+00  -102.778  -102.774     0.004     37.25
-   S-2             0.000e+00   0.000e+00  -107.764  -108.084    -0.320     (0)  
+   HS-             0.000e+00   0.000e+00  -102.398  -102.485    -0.086     21.32
+   H2S             0.000e+00   0.000e+00  -102.534  -102.531     0.004     41.99
+   S-2             0.000e+00   0.000e+00  -107.520  -107.840    -0.320     (0)  
+   (H2S)2          0.000e+00   0.000e+00  -206.065  -206.061     0.004     28.25
 S(6)          1.412e-02
-   SO4-2           9.504e-03   4.535e-03    -2.022    -2.343    -0.321     16.88
+   SO4-2           9.504e-03   4.535e-03    -2.022    -2.343    -0.321     16.61
    CaSO4           4.613e-03   4.654e-03    -2.336    -2.332     0.004      8.34
    HSO4-           2.493e-07   2.061e-07    -6.603    -6.686    -0.082     41.57
    CaHSO4+         1.384e-08   1.144e-08    -7.859    -7.941    -0.082     (0)  
@@ -2925,11 +2924,11 @@ S(6)          1.412e-02
 
   Anhydrite         0.00     -4.68   -4.68  CaSO4
   Gypsum           -0.04     -4.68   -4.64  CaSO4:2H2O
-  H2(g)           -30.88    -34.02   -3.14  H2
+  H2(g)           -30.82    -33.96   -3.14  H2
   H2O(g)           -0.75     -0.00    0.75  H2O
-  H2S(g)         -101.47   -109.41   -7.94  H2S
-  O2(g)           -11.69    -14.75   -3.06  O2
-  Sulfur          -76.22    -72.03    4.19  S
+  H2S(g)         -101.25   -109.16   -7.92  H2S
+  O2(g)           -11.82    -14.87   -3.06  O2
+  Sulfur          -76.04    -71.85    4.19  S
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -2958,17 +2957,16 @@ Gypsum           -0.04    -4.69     -4.65    1.000e+00           0  -1.000e+00
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.669      Charge balance
-                                       pe  =   8.635      Adjusted to redox equilibrium
-      Specific Conductance (�S/cm,  59�C)  = 3697
-                          Density (g/cm�)  =   0.98553
+                                       pe  =   8.605      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm,  59°C)  = 3599
+                          Density (g/cm³)  =   0.98553
                                Volume (L)  =   1.05323
+                        Viscosity (mPa s)  =   0.47834
                         Activity of water  =   1.000
                  Ionic strength (mol/kgw)  =   3.731e-02
                        Mass of water (kg)  =   1.036e+00
                  Total alkalinity (eq/kg)  =   1.174e-09
-                    Total carbon (mol/kg)  =   0.000e+00
-                       Total CO2 (mol/kg)  =   0.000e+00
-                         Temperature (�C)  =  59.00
+                         Temperature (°C)  =  59.00
                   Electrical balance (eq)  =  -1.216e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
                                Iterations  =  17
@@ -2978,7 +2976,7 @@ Gypsum           -0.04    -4.69     -4.65    1.000e+00           0  -1.000e+00
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm�/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
    OH-             5.192e-07   4.261e-07    -6.285    -6.370    -0.086     -3.68
    H+              2.500e-07   2.145e-07    -6.602    -6.669    -0.067      0.00
@@ -2988,16 +2986,17 @@ Ca            1.383e-02
    CaSO4           4.504e-03   4.543e-03    -2.346    -2.343     0.004      8.36
    CaHSO4+         1.411e-08   1.168e-08    -7.850    -7.932    -0.082     (0)  
    CaOH+           4.249e-09   3.517e-09    -8.372    -8.454    -0.082     (0)  
-H(0)          2.558e-34
-   H2              1.279e-34   1.290e-34   -33.893   -33.889     0.004     28.58
-O(0)          3.508e-15
-   O2              1.754e-15   1.769e-15   -14.756   -14.752     0.004     32.34
+H(0)          2.942e-34
+   H2              1.471e-34   1.484e-34   -33.832   -33.829     0.004     28.58
+O(0)          2.652e-15
+   O2              1.326e-15   1.338e-15   -14.877   -14.874     0.004     32.34
 S(-2)         0.000e+00
-   HS-             0.000e+00   0.000e+00  -102.224  -102.310    -0.086     21.31
-   H2S             0.000e+00   0.000e+00  -102.355  -102.351     0.004     37.25
-   S-2             0.000e+00   0.000e+00  -107.333  -107.651    -0.318     (0)  
+   HS-             0.000e+00   0.000e+00  -101.981  -102.067    -0.086     21.31
+   H2S             0.000e+00   0.000e+00  -102.112  -102.108     0.004     42.11
+   S-2             0.000e+00   0.000e+00  -107.090  -107.408    -0.318     (0)  
+   (H2S)2          0.000e+00   0.000e+00  -205.213  -205.210     0.004     28.18
 S(6)          1.383e-02
-   SO4-2           9.328e-03   4.468e-03    -2.030    -2.350    -0.320     16.86
+   SO4-2           9.328e-03   4.468e-03    -2.030    -2.350    -0.320     16.56
    CaSO4           4.504e-03   4.543e-03    -2.346    -2.343     0.004      8.36
    HSO4-           2.581e-07   2.137e-07    -6.588    -6.670    -0.082     41.58
    CaHSO4+         1.411e-08   1.168e-08    -7.850    -7.932    -0.082     (0)  
@@ -3008,11 +3007,11 @@ S(6)          1.383e-02
 
   Anhydrite         0.00     -4.69   -4.69  CaSO4
   Gypsum           -0.04     -4.69   -4.65  CaSO4:2H2O
-  H2(g)           -30.75    -33.89   -3.14  H2
+  H2(g)           -30.69    -33.83   -3.14  H2
   H2O(g)           -0.73     -0.00    0.73  H2O
-  H2S(g)         -101.04   -108.98   -7.94  H2S
-  O2(g)           -11.69    -14.75   -3.06  O2
-  Sulfur          -75.91    -71.74    4.17  S
+  H2S(g)         -100.82   -108.74   -7.92  H2S
+  O2(g)           -11.81    -14.87   -3.06  O2
+  Sulfur          -75.73    -71.56    4.17  S
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -3042,16 +3041,15 @@ Gypsum           -0.05    -4.71     -4.65    1.000e+00           0  -1.000e+00
 
                                        pH  =   6.658      Charge balance
                                        pe  =   8.548      Adjusted to redox equilibrium
-      Specific Conductance (�S/cm,  60�C)  = 3685
-                          Density (g/cm�)  =   0.98498
-                               Volume (L)  =   1.05378
+      Specific Conductance (µS/cm,  60°C)  = 3584
+                          Density (g/cm³)  =   0.98498
+                               Volume (L)  =   1.05377
+                        Viscosity (mPa s)  =   0.47105
                         Activity of water  =   1.000
                  Ionic strength (mol/kgw)  =   3.662e-02
                        Mass of water (kg)  =   1.036e+00
                  Total alkalinity (eq/kg)  =   1.174e-09
-                    Total carbon (mol/kg)  =   0.000e+00
-                       Total CO2 (mol/kg)  =   0.000e+00
-                         Temperature (�C)  =  60.00
+                         Temperature (°C)  =  60.00
                   Electrical balance (eq)  =  -1.217e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
                                Iterations  =  17
@@ -3061,7 +3059,7 @@ Gypsum           -0.05    -4.71     -4.65    1.000e+00           0  -1.000e+00
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm�/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
    OH-             5.346e-07   4.392e-07    -6.272    -6.357    -0.085     -3.70
    H+              2.559e-07   2.197e-07    -6.592    -6.658    -0.066      0.00
@@ -3077,10 +3075,11 @@ O(0)          2.644e-15
    O2              1.322e-15   1.333e-15   -14.879   -14.875     0.004     32.38
 S(-2)         0.000e+00
    HS-             0.000e+00   0.000e+00  -101.561  -101.646    -0.085     21.30
-   H2S             0.000e+00   0.000e+00  -101.687  -101.683     0.004     37.26
+   H2S             0.000e+00   0.000e+00  -101.687  -101.683     0.004     42.24
    S-2             0.000e+00   0.000e+00  -106.658  -106.974    -0.317     (0)  
+   (H2S)2          0.000e+00   0.000e+00  -204.357  -204.354     0.004     28.10
 S(6)          1.355e-02
-   SO4-2           9.154e-03   4.402e-03    -2.038    -2.356    -0.318     16.83
+   SO4-2           9.154e-03   4.402e-03    -2.038    -2.356    -0.318     16.50
    CaSO4           4.397e-03   4.434e-03    -2.357    -2.353     0.004      8.37
    HSO4-           2.672e-07   2.214e-07    -6.573    -6.655    -0.082     41.58
    CaHSO4+         1.439e-08   1.192e-08    -7.842    -7.924    -0.082     (0)  
@@ -3093,7 +3092,7 @@ S(6)          1.355e-02
   Gypsum           -0.05     -4.71   -4.65  CaSO4:2H2O
   H2(g)           -30.56    -33.70   -3.14  H2
   H2O(g)           -0.71     -0.00    0.71  H2O
-  H2S(g)         -100.37   -108.30   -7.94  H2S
+  H2S(g)         -100.39   -108.30   -7.92  H2S
   O2(g)           -11.81    -14.88   -3.06  O2
   Sulfur          -75.42    -71.27    4.15  S
 
@@ -3125,16 +3124,15 @@ Gypsum           -0.06    -4.72     -4.66    1.000e+00           0  -1.000e+00
 
                                        pH  =   6.648      Charge balance
                                        pe  =   8.493      Adjusted to redox equilibrium
-      Specific Conductance (�S/cm,  61�C)  = 3673
-                          Density (g/cm�)  =   0.98442
+      Specific Conductance (µS/cm,  61°C)  = 3568
+                          Density (g/cm³)  =   0.98442
                                Volume (L)  =   1.05433
+                        Viscosity (mPa s)  =   0.46394
                         Activity of water  =   1.000
                  Ionic strength (mol/kgw)  =   3.594e-02
                        Mass of water (kg)  =   1.036e+00
                  Total alkalinity (eq/kg)  =   1.174e-09
-                    Total carbon (mol/kg)  =   0.000e+00
-                       Total CO2 (mol/kg)  =   0.000e+00
-                         Temperature (�C)  =  61.00
+                         Temperature (°C)  =  61.00
                   Electrical balance (eq)  =  -1.217e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
                                Iterations  =  17
@@ -3144,7 +3142,7 @@ Gypsum           -0.06    -4.72     -4.66    1.000e+00           0  -1.000e+00
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm�/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
    OH-             5.504e-07   4.527e-07    -6.259    -6.344    -0.085     -3.73
    H+              2.619e-07   2.250e-07    -6.582    -6.648    -0.066      0.00
@@ -3160,10 +3158,11 @@ O(0)          2.672e-15
    O2              1.336e-15   1.347e-15   -14.874   -14.871     0.004     32.42
 S(-2)         0.000e+00
    HS-             0.000e+00   0.000e+00  -101.156  -101.240    -0.085     21.29
-   H2S             0.000e+00   0.000e+00  -101.276  -101.273     0.004     37.26
+   H2S             0.000e+00   0.000e+00  -101.276  -101.273     0.004     42.36
    S-2             0.000e+00   0.000e+00  -106.240  -106.555    -0.315     (0)  
+   (H2S)2          0.000e+00   0.000e+00  -203.530  -203.527     0.004     28.03
 S(6)          1.328e-02
-   SO4-2           8.984e-03   4.336e-03    -2.047    -2.363    -0.316     16.81
+   SO4-2           8.984e-03   4.336e-03    -2.047    -2.363    -0.316     16.45
    CaSO4           4.291e-03   4.327e-03    -2.367    -2.364     0.004      8.39
    HSO4-           2.766e-07   2.294e-07    -6.558    -6.639    -0.081     41.59
    CaHSO4+         1.466e-08   1.216e-08    -7.834    -7.915    -0.081     (0)  
@@ -3176,7 +3175,7 @@ S(6)          1.328e-02
   Gypsum           -0.06     -4.72   -4.66  CaSO4:2H2O
   H2(g)           -30.43    -33.57   -3.14  H2
   H2O(g)           -0.69     -0.00    0.69  H2O
-  H2S(g)          -99.95   -107.89   -7.94  H2S
+  H2S(g)          -99.97   -107.89   -7.92  H2S
   O2(g)           -11.80    -14.87   -3.07  O2
   Sulfur          -75.12    -70.99    4.13  S
 
@@ -3208,16 +3207,15 @@ Gypsum           -0.07    -4.73     -4.66    1.000e+00           0  -1.000e+00
 
                                        pH  =   6.638      Charge balance
                                        pe  =   8.437      Adjusted to redox equilibrium
-      Specific Conductance (�S/cm,  62�C)  = 3659
-                          Density (g/cm�)  =   0.98386
+      Specific Conductance (µS/cm,  62°C)  = 3552
+                          Density (g/cm³)  =   0.98387
                                Volume (L)  =   1.05489
+                        Viscosity (mPa s)  =   0.45701
                         Activity of water  =   1.000
                  Ionic strength (mol/kgw)  =   3.526e-02
                        Mass of water (kg)  =   1.036e+00
                  Total alkalinity (eq/kg)  =   1.174e-09
-                    Total carbon (mol/kg)  =   0.000e+00
-                       Total CO2 (mol/kg)  =   0.000e+00
-                         Temperature (�C)  =  62.00
+                         Temperature (°C)  =  62.00
                   Electrical balance (eq)  =  -1.217e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
                                Iterations  =  17
@@ -3227,7 +3225,7 @@ Gypsum           -0.07    -4.73     -4.66    1.000e+00           0  -1.000e+00
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm�/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
    OH-             5.665e-07   4.664e-07    -6.247    -6.331    -0.084     -3.75
    H+              2.679e-07   2.303e-07    -6.572    -6.638    -0.066      0.00
@@ -3237,16 +3235,17 @@ Ca            1.300e-02
    CaSO4           4.188e-03   4.222e-03    -2.378    -2.375     0.004      8.41
    CaHSO4+         1.494e-08   1.240e-08    -7.826    -7.906    -0.081     (0)  
    CaOH+           3.769e-09   3.128e-09    -8.424    -8.505    -0.081     (0)  
-H(0)          7.164e-34
-   H2              3.582e-34   3.611e-34   -33.446   -33.442     0.004     28.58
-O(0)          2.657e-15
-   O2              1.329e-15   1.340e-15   -14.877   -14.873     0.004     32.47
+H(0)          7.178e-34
+   H2              3.589e-34   3.618e-34   -33.445   -33.441     0.004     28.58
+O(0)          2.647e-15
+   O2              1.323e-15   1.334e-15   -14.878   -14.875     0.004     32.47
 S(-2)         0.000e+00
-   HS-             0.000e+00   0.000e+00  -100.739  -100.823    -0.084     21.28
-   H2S             0.000e+00   0.000e+00  -100.854  -100.851     0.004     37.26
-   S-2             0.000e+00   0.000e+00  -105.811  -106.124    -0.313     (0)  
+   HS-             0.000e+00   0.000e+00  -100.735  -100.820    -0.084     21.28
+   H2S             0.000e+00   0.000e+00  -100.851  -100.847     0.004     42.48
+   S-2             0.000e+00   0.000e+00  -105.808  -106.121    -0.313     (0)  
+   (H2S)2          0.000e+00   0.000e+00  -202.673  -202.670     0.004     27.96
 S(6)          1.300e-02
-   SO4-2           8.816e-03   4.271e-03    -2.055    -2.369    -0.315     16.78
+   SO4-2           8.816e-03   4.271e-03    -2.055    -2.369    -0.315     16.39
    CaSO4           4.188e-03   4.222e-03    -2.378    -2.375     0.004      8.41
    HSO4-           2.862e-07   2.376e-07    -6.543    -6.624    -0.081     41.59
    CaHSO4+         1.494e-08   1.240e-08    -7.826    -7.906    -0.081     (0)  
@@ -3259,7 +3258,7 @@ S(6)          1.300e-02
   Gypsum           -0.07     -4.73   -4.66  CaSO4:2H2O
   H2(g)           -30.30    -33.44   -3.14  H2
   H2O(g)           -0.67     -0.00    0.67  H2O
-  H2S(g)          -99.53   -107.46   -7.94  H2S
+  H2S(g)          -99.54   -107.46   -7.92  H2S
   O2(g)           -11.80    -14.87   -3.07  O2
   Sulfur          -74.81    -70.70    4.11  S
 
@@ -3291,16 +3290,15 @@ Gypsum           -0.08    -4.75     -4.66    1.000e+00           0  -1.000e+00
 
                                        pH  =   6.628      Charge balance
                                        pe  =   8.383      Adjusted to redox equilibrium
-      Specific Conductance (�S/cm,  63�C)  = 3645
-                          Density (g/cm�)  =   0.98330
-                               Volume (L)  =   1.05546
+      Specific Conductance (µS/cm,  63°C)  = 3535
+                          Density (g/cm³)  =   0.98330
+                               Volume (L)  =   1.05545
+                        Viscosity (mPa s)  =   0.45025
                         Activity of water  =   1.000
                  Ionic strength (mol/kgw)  =   3.460e-02
                        Mass of water (kg)  =   1.036e+00
                  Total alkalinity (eq/kg)  =   1.174e-09
-                    Total carbon (mol/kg)  =   0.000e+00
-                       Total CO2 (mol/kg)  =   0.000e+00
-                         Temperature (�C)  =  63.00
+                         Temperature (°C)  =  63.00
                   Electrical balance (eq)  =  -1.216e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
                                Iterations  =  14
@@ -3310,7 +3308,7 @@ Gypsum           -0.08    -4.75     -4.66    1.000e+00           0  -1.000e+00
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm�/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
    OH-             5.829e-07   4.805e-07    -6.234    -6.318    -0.084     -3.78
    H+              2.740e-07   2.357e-07    -6.562    -6.628    -0.065      0.00
@@ -3326,10 +3324,11 @@ O(0)          2.681e-15
    O2              1.340e-15   1.351e-15   -14.873   -14.869     0.003     32.51
 S(-2)         0.000e+00
    HS-             0.000e+00   0.000e+00  -100.337  -100.421    -0.084     21.27
-   H2S             0.000e+00   0.000e+00  -100.447  -100.443     0.003     37.26
+   H2S             0.000e+00   0.000e+00  -100.447  -100.443     0.003     42.59
    S-2             0.000e+00   0.000e+00  -105.397  -105.709    -0.312     (0)  
+   (H2S)2          0.000e+00   0.000e+00  -201.860  -201.857     0.003     27.88
 S(6)          1.274e-02
-   SO4-2           8.650e-03   4.207e-03    -2.063    -2.376    -0.313     16.75
+   SO4-2           8.650e-03   4.207e-03    -2.063    -2.376    -0.313     16.33
    CaSO4           4.086e-03   4.119e-03    -2.389    -2.385     0.003      8.42
    HSO4-           2.961e-07   2.460e-07    -6.529    -6.609    -0.080     41.59
    CaHSO4+         1.522e-08   1.265e-08    -7.818    -7.898    -0.080     (0)  
@@ -3342,7 +3341,7 @@ S(6)          1.274e-02
   Gypsum           -0.08     -4.75   -4.66  CaSO4:2H2O
   H2(g)           -30.18    -33.32   -3.14  H2
   H2O(g)           -0.65     -0.00    0.65  H2O
-  H2S(g)          -99.11   -107.05   -7.94  H2S
+  H2S(g)          -99.13   -107.05   -7.92  H2S
   O2(g)           -11.80    -14.87   -3.07  O2
   Sulfur          -74.52    -70.42    4.09  S
 
@@ -3374,16 +3373,15 @@ Gypsum           -0.09    -4.76     -4.67    1.000e+00           0  -1.000e+00
 
                                        pH  =   6.618      Charge balance
                                        pe  =   8.328      Adjusted to redox equilibrium
-      Specific Conductance (�S/cm,  64�C)  = 3630
-                          Density (g/cm�)  =   0.98273
+      Specific Conductance (µS/cm,  64°C)  = 3517
+                          Density (g/cm³)  =   0.98273
                                Volume (L)  =   1.05603
+                        Viscosity (mPa s)  =   0.44366
                         Activity of water  =   1.000
                  Ionic strength (mol/kgw)  =   3.395e-02
                        Mass of water (kg)  =   1.036e+00
                  Total alkalinity (eq/kg)  =   1.174e-09
-                    Total carbon (mol/kg)  =   0.000e+00
-                       Total CO2 (mol/kg)  =   0.000e+00
-                         Temperature (�C)  =  64.00
+                         Temperature (°C)  =  64.00
                   Electrical balance (eq)  =  -1.216e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
                                Iterations  =  14
@@ -3393,7 +3391,7 @@ Gypsum           -0.09    -4.76     -4.67    1.000e+00           0  -1.000e+00
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm�/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
    OH-             5.996e-07   4.948e-07    -6.222    -6.306    -0.083     -3.81
    H+              2.802e-07   2.411e-07    -6.553    -6.618    -0.065      0.00
@@ -3409,10 +3407,11 @@ O(0)          2.677e-15
    O2              1.338e-15   1.349e-15   -14.873   -14.870     0.003     32.55
 S(-2)         0.000e+00
    HS-             0.000e+00   0.000e+00   -99.929  -100.012    -0.083     21.25
-   H2S             0.000e+00   0.000e+00  -100.034  -100.030     0.003     37.26
+   H2S             0.000e+00   0.000e+00  -100.034  -100.030     0.003     42.71
    S-2             0.000e+00   0.000e+00  -104.977  -105.287    -0.310     (0)  
+   (H2S)2          0.000e+00   0.000e+00  -201.028  -201.025     0.003     27.81
 S(6)          1.247e-02
-   SO4-2           8.488e-03   4.143e-03    -2.071    -2.383    -0.311     16.72
+   SO4-2           8.488e-03   4.143e-03    -2.071    -2.383    -0.311     16.26
    CaSO4           3.986e-03   4.018e-03    -2.399    -2.396     0.003      8.44
    HSO4-           3.062e-07   2.547e-07    -6.514    -6.594    -0.080     41.59
    CaHSO4+         1.550e-08   1.289e-08    -7.810    -7.890    -0.080     (0)  
@@ -3425,7 +3424,7 @@ S(6)          1.247e-02
   Gypsum           -0.09     -4.76   -4.67  CaSO4:2H2O
   H2(g)           -30.05    -33.19   -3.14  H2
   H2O(g)           -0.63     -0.00    0.63  H2O
-  H2S(g)          -98.70   -106.63   -7.93  H2S
+  H2S(g)          -98.71   -106.63   -7.92  H2S
   O2(g)           -11.79    -14.87   -3.08  O2
   Sulfur          -74.22    -70.14    4.08  S
 
@@ -3457,16 +3456,15 @@ Gypsum           -0.10    -4.77     -4.67    1.000e+00           0  -1.000e+00
 
                                        pH  =   6.608      Charge balance
                                        pe  =   8.273      Adjusted to redox equilibrium
-      Specific Conductance (�S/cm,  65�C)  = 3615
-                          Density (g/cm�)  =   0.98215
+      Specific Conductance (µS/cm,  65°C)  = 3499
+                          Density (g/cm³)  =   0.98216
                                Volume (L)  =   1.05661
+                        Viscosity (mPa s)  =   0.43723
                         Activity of water  =   1.000
                  Ionic strength (mol/kgw)  =   3.331e-02
                        Mass of water (kg)  =   1.036e+00
                  Total alkalinity (eq/kg)  =   1.174e-09
-                    Total carbon (mol/kg)  =   0.000e+00
-                       Total CO2 (mol/kg)  =   0.000e+00
-                         Temperature (�C)  =  65.00
+                         Temperature (°C)  =  65.00
                   Electrical balance (eq)  =  -1.215e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
                                Iterations  =  14
@@ -3476,7 +3474,7 @@ Gypsum           -0.10    -4.77     -4.67    1.000e+00           0  -1.000e+00
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm�/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
    OH-             6.167e-07   5.095e-07    -6.210    -6.293    -0.083     -3.84
    H+              2.864e-07   2.466e-07    -6.543    -6.608    -0.065      0.00
@@ -3486,16 +3484,17 @@ Ca            1.222e-02
    CaSO4           3.888e-03   3.918e-03    -2.410    -2.407     0.003      8.45
    CaHSO4+         1.578e-08   1.314e-08    -7.802    -7.881    -0.080     (0)  
    CaOH+           3.350e-09   2.789e-09    -8.475    -8.555    -0.080     (0)  
-H(0)          1.711e-33
-   H2              8.557e-34   8.623e-34   -33.068   -33.064     0.003     28.58
+H(0)          1.712e-33
+   H2              8.558e-34   8.624e-34   -33.068   -33.064     0.003     28.58
 O(0)          2.679e-15
-   O2              1.340e-15   1.350e-15   -14.873   -14.870     0.003     32.59
+   O2              1.339e-15   1.350e-15   -14.873   -14.870     0.003     32.59
 S(-2)         0.000e+00
    HS-             0.000e+00   0.000e+00   -99.525   -99.608    -0.083     21.24
-   H2S             0.000e+00   0.000e+00   -99.625   -99.621     0.003     37.26
+   H2S             0.000e+00   0.000e+00   -99.624   -99.621     0.003     42.82
    S-2             0.000e+00   0.000e+00  -104.561  -104.869    -0.308     (0)  
+   (H2S)2          0.000e+00   0.000e+00  -200.205  -200.201     0.003     27.73
 S(6)          1.222e-02
-   SO4-2           8.328e-03   4.080e-03    -2.079    -2.389    -0.310     16.68
+   SO4-2           8.328e-03   4.080e-03    -2.079    -2.389    -0.310     16.19
    CaSO4           3.888e-03   3.918e-03    -2.410    -2.407     0.003      8.45
    HSO4-           3.167e-07   2.636e-07    -6.499    -6.579    -0.080     41.59
    CaHSO4+         1.578e-08   1.314e-08    -7.802    -7.881    -0.080     (0)  
@@ -3508,7 +3507,7 @@ S(6)          1.222e-02
   Gypsum           -0.10     -4.77   -4.67  CaSO4:2H2O
   H2(g)           -29.93    -33.06   -3.14  H2
   H2O(g)           -0.61     -0.00    0.61  H2O
-  H2S(g)          -98.28   -106.22   -7.93  H2S
+  H2S(g)          -98.29   -106.22   -7.92  H2S
   O2(g)           -11.79    -14.87   -3.08  O2
   Sulfur          -73.92    -69.86    4.06  S
 
@@ -3540,16 +3539,15 @@ Gypsum           -0.11    -4.79     -4.67    1.000e+00           0  -1.000e+00
 
                                        pH  =   6.598      Charge balance
                                        pe  =   8.218      Adjusted to redox equilibrium
-      Specific Conductance (�S/cm,  66�C)  = 3599
-                          Density (g/cm�)  =   0.98157
+      Specific Conductance (µS/cm,  66°C)  = 3481
+                          Density (g/cm³)  =   0.98158
                                Volume (L)  =   1.05720
+                        Viscosity (mPa s)  =   0.43095
                         Activity of water  =   1.000
                  Ionic strength (mol/kgw)  =   3.268e-02
                        Mass of water (kg)  =   1.036e+00
                  Total alkalinity (eq/kg)  =   1.174e-09
-                    Total carbon (mol/kg)  =   0.000e+00
-                       Total CO2 (mol/kg)  =   0.000e+00
-                         Temperature (�C)  =  66.00
+                         Temperature (°C)  =  66.00
                   Electrical balance (eq)  =  -1.215e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
                                Iterations  =  14
@@ -3559,7 +3557,7 @@ Gypsum           -0.11    -4.79     -4.67    1.000e+00           0  -1.000e+00
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm�/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
    OH-             6.341e-07   5.244e-07    -6.198    -6.280    -0.082     -3.87
    H+              2.927e-07   2.522e-07    -6.534    -6.598    -0.065      0.00
@@ -3569,16 +3567,17 @@ Ca            1.196e-02
    CaSO4           3.793e-03   3.821e-03    -2.421    -2.418     0.003      8.47
    CaHSO4+         1.606e-08   1.338e-08    -7.794    -7.873    -0.079     (0)  
    CaOH+           3.222e-09   2.685e-09    -8.492    -8.571    -0.079     (0)  
-H(0)          2.288e-33
-   H2              1.144e-33   1.152e-33   -32.942   -32.938     0.003     28.58
-O(0)          2.669e-15
-   O2              1.335e-15   1.345e-15   -14.875   -14.871     0.003     32.63
+H(0)          2.284e-33
+   H2              1.142e-33   1.151e-33   -32.942   -32.939     0.003     28.58
+O(0)          2.676e-15
+   O2              1.338e-15   1.348e-15   -14.873   -14.870     0.003     32.63
 S(-2)         0.000e+00
-   HS-             0.000e+00   0.000e+00   -99.120   -99.203    -0.082     21.22
-   H2S             0.000e+00   0.000e+00   -99.214   -99.211     0.003     37.27
-   S-2             0.000e+00   0.000e+00  -104.143  -104.450    -0.307     (0)  
+   HS-             0.000e+00   0.000e+00   -99.123   -99.205    -0.082     21.22
+   H2S             0.000e+00   0.000e+00   -99.216   -99.213     0.003     42.94
+   S-2             0.000e+00   0.000e+00  -104.146  -104.453    -0.307     (0)  
+   (H2S)2          0.000e+00   0.000e+00  -199.383  -199.380     0.003     27.65
 S(6)          1.196e-02
-   SO4-2           8.170e-03   4.018e-03    -2.088    -2.396    -0.308     16.64
+   SO4-2           8.170e-03   4.018e-03    -2.088    -2.396    -0.308     16.11
    CaSO4           3.793e-03   3.821e-03    -2.421    -2.418     0.003      8.47
    HSO4-           3.274e-07   2.728e-07    -6.485    -6.564    -0.079     41.59
    CaHSO4+         1.606e-08   1.338e-08    -7.794    -7.873    -0.079     (0)  
@@ -3591,7 +3590,7 @@ S(6)          1.196e-02
   Gypsum           -0.11     -4.79   -4.67  CaSO4:2H2O
   H2(g)           -29.80    -32.94   -3.14  H2
   H2O(g)           -0.59     -0.00    0.59  H2O
-  H2S(g)          -97.87   -105.80   -7.93  H2S
+  H2S(g)          -97.88   -105.80   -7.92  H2S
   O2(g)           -11.79    -14.87   -3.08  O2
   Sulfur          -73.62    -69.58    4.04  S
 
@@ -3623,16 +3622,15 @@ Gypsum           -0.12    -4.80     -4.68    1.000e+00           0  -1.000e+00
 
                                        pH  =   6.589      Charge balance
                                        pe  =   8.164      Adjusted to redox equilibrium
-      Specific Conductance (�S/cm,  67�C)  = 3583
-                          Density (g/cm�)  =   0.98099
+      Specific Conductance (µS/cm,  67°C)  = 3461
+                          Density (g/cm³)  =   0.98099
                                Volume (L)  =   1.05779
+                        Viscosity (mPa s)  =   0.42482
                         Activity of water  =   1.000
                  Ionic strength (mol/kgw)  =   3.206e-02
                        Mass of water (kg)  =   1.036e+00
                  Total alkalinity (eq/kg)  =   1.174e-09
-                    Total carbon (mol/kg)  =   0.000e+00
-                       Total CO2 (mol/kg)  =   0.000e+00
-                         Temperature (�C)  =  67.00
+                         Temperature (°C)  =  67.00
                   Electrical balance (eq)  =  -1.214e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
                                Iterations  =  14
@@ -3642,7 +3640,7 @@ Gypsum           -0.12    -4.80     -4.68    1.000e+00           0  -1.000e+00
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm�/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
    OH-             6.519e-07   5.397e-07    -6.186    -6.268    -0.082     -3.90
    H+              2.990e-07   2.578e-07    -6.524    -6.589    -0.064      0.00
@@ -3658,10 +3656,11 @@ O(0)          2.684e-15
    O2              1.342e-15   1.352e-15   -14.872   -14.869     0.003     32.67
 S(-2)         0.000e+00
    HS-             0.000e+00   0.000e+00   -98.726   -98.808    -0.082     21.21
-   H2S             0.000e+00   0.000e+00   -98.814   -98.811     0.003     37.27
+   H2S             0.000e+00   0.000e+00   -98.814   -98.811     0.003     43.05
    S-2             0.000e+00   0.000e+00  -103.737  -104.042    -0.305     (0)  
+   (H2S)2          0.000e+00   0.000e+00  -198.573  -198.570     0.003     27.57
 S(6)          1.171e-02
-   SO4-2           8.015e-03   3.957e-03    -2.096    -2.403    -0.307     16.59
+   SO4-2           8.015e-03   3.957e-03    -2.096    -2.403    -0.307     16.04
    CaSO4           3.699e-03   3.726e-03    -2.432    -2.429     0.003      8.48
    HSO4-           3.384e-07   2.823e-07    -6.471    -6.549    -0.079     41.59
    CaHSO4+         1.635e-08   1.363e-08    -7.787    -7.865    -0.079     (0)  
@@ -3674,7 +3673,7 @@ S(6)          1.171e-02
   Gypsum           -0.12     -4.80   -4.68  CaSO4:2H2O
   H2(g)           -29.68    -32.82   -3.14  H2
   H2O(g)           -0.57     -0.00    0.57  H2O
-  H2S(g)          -97.46   -105.40   -7.93  H2S
+  H2S(g)          -97.47   -105.40   -7.93  H2S
   O2(g)           -11.79    -14.87   -3.08  O2
   Sulfur          -73.33    -69.30    4.02  S
 
@@ -3706,16 +3705,15 @@ Gypsum           -0.13    -4.81     -4.68    1.000e+00           0  -1.000e+00
 
                                        pH  =   6.579      Charge balance
                                        pe  =   8.110      Adjusted to redox equilibrium
-      Specific Conductance (�S/cm,  68�C)  = 3566
-                          Density (g/cm�)  =   0.98040
-                               Volume (L)  =   1.05840
+      Specific Conductance (µS/cm,  68°C)  = 3442
+                          Density (g/cm³)  =   0.98040
+                               Volume (L)  =   1.05839
+                        Viscosity (mPa s)  =   0.41884
                         Activity of water  =   1.000
                  Ionic strength (mol/kgw)  =   3.145e-02
                        Mass of water (kg)  =   1.036e+00
                  Total alkalinity (eq/kg)  =   1.174e-09
-                    Total carbon (mol/kg)  =   0.000e+00
-                       Total CO2 (mol/kg)  =   0.000e+00
-                         Temperature (�C)  =  68.00
+                         Temperature (°C)  =  68.00
                   Electrical balance (eq)  =  -1.214e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
                                Iterations  =  14
@@ -3725,7 +3723,7 @@ Gypsum           -0.13    -4.81     -4.68    1.000e+00           0  -1.000e+00
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm�/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
    OH-             6.700e-07   5.553e-07    -6.174    -6.255    -0.082     -3.93
    H+              3.054e-07   2.634e-07    -6.515    -6.579    -0.064      0.00
@@ -3741,10 +3739,11 @@ O(0)          2.677e-15
    O2              1.338e-15   1.348e-15   -14.873   -14.870     0.003     32.71
 S(-2)         0.000e+00
    HS-             0.000e+00   0.000e+00   -98.327   -98.408    -0.082     21.19
-   H2S             0.000e+00   0.000e+00   -98.409   -98.406     0.003     37.27
+   H2S             0.000e+00   0.000e+00   -98.409   -98.406     0.003     43.16
    S-2             0.000e+00   0.000e+00  -103.325  -103.629    -0.304     (0)  
+   (H2S)2          0.000e+00   0.000e+00  -197.759  -197.755     0.003     27.49
 S(6)          1.147e-02
-   SO4-2           7.863e-03   3.896e-03    -2.104    -2.409    -0.305     16.55
+   SO4-2           7.863e-03   3.896e-03    -2.104    -2.409    -0.305     15.96
    CaSO4           3.606e-03   3.633e-03    -2.443    -2.440     0.003      8.50
    HSO4-           3.498e-07   2.920e-07    -6.456    -6.535    -0.078     41.59
    CaHSO4+         1.663e-08   1.388e-08    -7.779    -7.858    -0.078     (0)  
@@ -3757,7 +3756,7 @@ S(6)          1.147e-02
   Gypsum           -0.13     -4.81   -4.68  CaSO4:2H2O
   H2(g)           -29.55    -32.69   -3.14  H2
   H2O(g)           -0.55     -0.00    0.55  H2O
-  H2S(g)          -97.05   -104.99   -7.93  H2S
+  H2S(g)          -97.06   -104.99   -7.93  H2S
   O2(g)           -11.79    -14.87   -3.08  O2
   Sulfur          -73.03    -69.03    4.00  S
 
@@ -3789,16 +3788,15 @@ Gypsum           -0.14    -4.83     -4.69    1.000e+00           0  -1.000e+00
 
                                        pH  =   6.570      Charge balance
                                        pe  =   8.057      Adjusted to redox equilibrium
-      Specific Conductance (�S/cm,  69�C)  = 3548
-                          Density (g/cm�)  =   0.97980
+      Specific Conductance (µS/cm,  69°C)  = 3422
+                          Density (g/cm³)  =   0.97981
                                Volume (L)  =   1.05900
+                        Viscosity (mPa s)  =   0.41299
                         Activity of water  =   1.000
                  Ionic strength (mol/kgw)  =   3.086e-02
                        Mass of water (kg)  =   1.036e+00
                  Total alkalinity (eq/kg)  =   1.174e-09
-                    Total carbon (mol/kg)  =   0.000e+00
-                       Total CO2 (mol/kg)  =   0.000e+00
-                         Temperature (�C)  =  69.00
+                         Temperature (°C)  =  69.00
                   Electrical balance (eq)  =  -1.214e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
                                Iterations  =  14
@@ -3808,7 +3806,7 @@ Gypsum           -0.14    -4.83     -4.69    1.000e+00           0  -1.000e+00
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm�/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
    OH-             6.884e-07   5.712e-07    -6.162    -6.243    -0.081     -3.97
    H+              3.118e-07   2.692e-07    -6.506    -6.570    -0.064      0.00
@@ -3824,10 +3822,11 @@ O(0)          2.685e-15
    O2              1.343e-15   1.352e-15   -14.872   -14.869     0.003     32.75
 S(-2)         0.000e+00
    HS-             0.000e+00   0.000e+00   -97.935   -98.016    -0.081     21.17
-   H2S             0.000e+00   0.000e+00   -98.012   -98.009     0.003     37.27
+   H2S             0.000e+00   0.000e+00   -98.012   -98.009     0.003     43.27
    S-2             0.000e+00   0.000e+00  -102.922  -103.224    -0.302     (0)  
+   (H2S)2          0.000e+00   0.000e+00  -196.959  -196.956     0.003     27.41
 S(6)          1.123e-02
-   SO4-2           7.714e-03   3.837e-03    -2.113    -2.416    -0.303     16.50
+   SO4-2           7.714e-03   3.837e-03    -2.113    -2.416    -0.303     15.87
    CaSO4           3.516e-03   3.541e-03    -2.454    -2.451     0.003      8.51
    HSO4-           3.614e-07   3.019e-07    -6.442    -6.520    -0.078     41.58
    CaHSO4+         1.692e-08   1.413e-08    -7.772    -7.850    -0.078     (0)  
@@ -3840,7 +3839,7 @@ S(6)          1.123e-02
   Gypsum           -0.14     -4.83   -4.69  CaSO4:2H2O
   H2(g)           -29.43    -32.57   -3.14  H2
   H2O(g)           -0.53     -0.00    0.53  H2O
-  H2S(g)          -96.65   -104.59   -7.93  H2S
+  H2S(g)          -96.66   -104.59   -7.93  H2S
   O2(g)           -11.78    -14.87   -3.09  O2
   Sulfur          -72.74    -68.76    3.99  S
 
@@ -3872,16 +3871,15 @@ Gypsum           -0.15    -4.84     -4.69    1.000e+00           0  -1.000e+00
 
                                        pH  =   6.561      Charge balance
                                        pe  =   8.003      Adjusted to redox equilibrium
-      Specific Conductance (�S/cm,  70�C)  = 3530
-                          Density (g/cm�)  =   0.97921
-                               Volume (L)  =   1.05962
+      Specific Conductance (µS/cm,  70°C)  = 3401
+                          Density (g/cm³)  =   0.97921
+                               Volume (L)  =   1.05961
+                        Viscosity (mPa s)  =   0.40729
                         Activity of water  =   1.000
                  Ionic strength (mol/kgw)  =   3.027e-02
                        Mass of water (kg)  =   1.036e+00
                  Total alkalinity (eq/kg)  =   1.174e-09
-                    Total carbon (mol/kg)  =   0.000e+00
-                       Total CO2 (mol/kg)  =   0.000e+00
-                         Temperature (�C)  =  70.00
+                         Temperature (°C)  =  70.00
                   Electrical balance (eq)  =  -1.213e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
                                Iterations  =  14
@@ -3891,7 +3889,7 @@ Gypsum           -0.15    -4.84     -4.69    1.000e+00           0  -1.000e+00
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm�/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
    OH-             7.072e-07   5.874e-07    -6.150    -6.231    -0.081     -4.00
    H+              3.183e-07   2.749e-07    -6.497    -6.561    -0.064      0.00
@@ -3907,10 +3905,11 @@ O(0)          2.685e-15
    O2              1.343e-15   1.352e-15   -14.872   -14.869     0.003     32.79
 S(-2)         0.000e+00
    HS-             0.000e+00   0.000e+00   -97.543   -97.624    -0.081     21.15
-   H2S             0.000e+00   0.000e+00   -97.614   -97.611     0.003     37.27
+   H2S             0.000e+00   0.000e+00   -97.614   -97.611     0.003     43.37
    S-2             0.000e+00   0.000e+00  -102.517  -102.818    -0.300     (0)  
+   (H2S)2          0.000e+00   0.000e+00  -196.159  -196.156     0.003     27.32
 S(6)          1.099e-02
-   SO4-2           7.567e-03   3.778e-03    -2.121    -2.423    -0.302     16.45
+   SO4-2           7.567e-03   3.778e-03    -2.121    -2.423    -0.302     15.78
    CaSO4           3.428e-03   3.452e-03    -2.465    -2.462     0.003      8.53
    HSO4-           3.733e-07   3.122e-07    -6.428    -6.506    -0.078     41.58
    CaHSO4+         1.720e-08   1.438e-08    -7.764    -7.842    -0.078     (0)  
@@ -3955,16 +3954,15 @@ Gypsum           -0.16    -4.85     -4.70    1.000e+00           0  -1.000e+00
 
                                        pH  =   6.552      Charge balance
                                        pe  =   7.950      Adjusted to redox equilibrium
-      Specific Conductance (�S/cm,  71�C)  = 3511
-                          Density (g/cm�)  =   0.97860
-                               Volume (L)  =   1.06024
+      Specific Conductance (µS/cm,  71°C)  = 3380
+                          Density (g/cm³)  =   0.97861
+                               Volume (L)  =   1.06023
+                        Viscosity (mPa s)  =   0.40171
                         Activity of water  =   1.000
                  Ionic strength (mol/kgw)  =   2.969e-02
                        Mass of water (kg)  =   1.036e+00
                  Total alkalinity (eq/kg)  =   1.174e-09
-                    Total carbon (mol/kg)  =   0.000e+00
-                       Total CO2 (mol/kg)  =   0.000e+00
-                         Temperature (�C)  =  71.00
+                         Temperature (°C)  =  71.00
                   Electrical balance (eq)  =  -1.215e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
                                Iterations  =  16
@@ -3974,7 +3972,7 @@ Gypsum           -0.16    -4.85     -4.70    1.000e+00           0  -1.000e+00
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm�/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
    OH-             7.264e-07   6.040e-07    -6.139    -6.219    -0.080     -4.04
    H+              3.249e-07   2.808e-07    -6.488    -6.552    -0.063      0.00
@@ -3990,10 +3988,11 @@ O(0)          2.683e-15
    O2              1.342e-15   1.351e-15   -14.872   -14.869     0.003     32.83
 S(-2)         0.000e+00
    HS-             0.000e+00   0.000e+00   -97.153   -97.233    -0.080     21.12
-   H2S             0.000e+00   0.000e+00   -97.218   -97.215     0.003     37.27
+   H2S             0.000e+00   0.000e+00   -97.218   -97.215     0.003     43.48
    S-2             0.000e+00   0.000e+00  -102.115  -102.414    -0.299     (0)  
+   (H2S)2          0.000e+00   0.000e+00  -195.362  -195.359     0.003     27.24
 S(6)          1.076e-02
-   SO4-2           7.422e-03   3.719e-03    -2.129    -2.430    -0.300     16.39
+   SO4-2           7.422e-03   3.719e-03    -2.129    -2.430    -0.300     15.69
    CaSO4           3.341e-03   3.364e-03    -2.476    -2.473     0.003      8.54
    HSO4-           3.856e-07   3.227e-07    -6.414    -6.491    -0.077     41.57
    CaHSO4+         1.748e-08   1.464e-08    -7.757    -7.835    -0.077     (0)  
@@ -4037,17 +4036,16 @@ Gypsum           -0.17    -4.87     -4.70    1.000e+00           0  -1.000e+00
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.543      Charge balance
-                                       pe  =   7.895      Adjusted to redox equilibrium
-      Specific Conductance (�S/cm,  72�C)  = 3492
-                          Density (g/cm�)  =   0.97799
-                               Volume (L)  =   1.06087
+                                       pe  =   7.926      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm,  72°C)  = 3359
+                          Density (g/cm³)  =   0.97800
+                               Volume (L)  =   1.06086
+                        Viscosity (mPa s)  =   0.39627
                         Activity of water  =   1.000
                  Ionic strength (mol/kgw)  =   2.912e-02
                        Mass of water (kg)  =   1.036e+00
                  Total alkalinity (eq/kg)  =   1.174e-09
-                    Total carbon (mol/kg)  =   0.000e+00
-                       Total CO2 (mol/kg)  =   0.000e+00
-                         Temperature (�C)  =  72.00
+                         Temperature (°C)  =  72.00
                   Electrical balance (eq)  =  -1.217e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
                                Iterations  =  17
@@ -4057,7 +4055,7 @@ Gypsum           -0.17    -4.87     -4.70    1.000e+00           0  -1.000e+00
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm�/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
    OH-             7.459e-07   6.209e-07    -6.127    -6.207    -0.080     -4.08
    H+              3.314e-07   2.866e-07    -6.480    -6.543    -0.063      0.00
@@ -4067,16 +4065,17 @@ Ca            1.054e-02
    CaSO4           3.256e-03   3.278e-03    -2.487    -2.484     0.003      8.55
    CaHSO4+         1.777e-08   1.489e-08    -7.750    -7.827    -0.077     (0)  
    CaOH+           2.565e-09   2.149e-09    -8.591    -8.668    -0.077     (0)  
-H(0)          1.249e-32
-   H2              6.247e-33   6.289e-33   -32.204   -32.201     0.003     28.58
-O(0)          2.650e-15
-   O2              1.325e-15   1.334e-15   -14.878   -14.875     0.003     32.87
+H(0)          1.086e-32
+   H2              5.432e-33   5.469e-33   -32.265   -32.262     0.003     28.58
+O(0)          3.505e-15
+   O2              1.752e-15   1.764e-15   -14.756   -14.753     0.003     32.87
 S(-2)         0.000e+00
-   HS-             0.000e+00   0.000e+00   -96.755   -96.835    -0.080     21.10
-   H2S             0.000e+00   0.000e+00   -96.815   -96.812     0.003     37.27
-   S-2             0.000e+00   0.000e+00  -101.705  -102.002    -0.297     (0)  
+   HS-             0.000e+00   0.000e+00   -96.998   -97.077    -0.080     21.10
+   H2S             0.000e+00   0.000e+00   -97.057   -97.055     0.003     43.59
+   S-2             0.000e+00   0.000e+00  -101.948  -102.245    -0.297     (0)  
+   (H2S)2          0.000e+00   0.000e+00  -195.036  -195.033     0.003     27.16
 S(6)          1.054e-02
-   SO4-2           7.280e-03   3.662e-03    -2.138    -2.436    -0.298     16.33
+   SO4-2           7.280e-03   3.662e-03    -2.138    -2.436    -0.298     15.60
    CaSO4           3.256e-03   3.278e-03    -2.487    -2.484     0.003      8.55
    HSO4-           3.981e-07   3.336e-07    -6.400    -6.477    -0.077     41.56
    CaHSO4+         1.777e-08   1.489e-08    -7.750    -7.827    -0.077     (0)  
@@ -4087,11 +4086,11 @@ S(6)          1.054e-02
 
   Anhydrite         0.00     -4.87   -4.87  CaSO4
   Gypsum           -0.17     -4.87   -4.70  CaSO4:2H2O
-  H2(g)           -29.07    -32.20   -3.13  H2
+  H2(g)           -29.13    -32.26   -3.13  H2
   H2O(g)           -0.48     -0.00    0.48  H2O
-  H2S(g)          -95.45   -103.38   -7.93  H2S
-  O2(g)           -11.78    -14.87   -3.09  O2
-  Sulfur          -71.87    -67.94    3.93  S
+  H2S(g)          -95.69   -103.62   -7.93  H2S
+  O2(g)           -11.66    -14.75   -3.09  O2
+  Sulfur          -72.05    -68.12    3.93  S
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -4120,17 +4119,16 @@ Gypsum           -0.18    -4.88     -4.70    1.000e+00           0  -1.000e+00
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.534      Charge balance
-                                       pe  =   7.843      Adjusted to redox equilibrium
-      Specific Conductance (�S/cm,  73�C)  = 3473
-                          Density (g/cm�)  =   0.97738
-                               Volume (L)  =   1.06150
+                                       pe  =   7.873      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm,  73°C)  = 3337
+                          Density (g/cm³)  =   0.97738
+                               Volume (L)  =   1.06149
+                        Viscosity (mPa s)  =   0.39095
                         Activity of water  =   1.000
                  Ionic strength (mol/kgw)  =   2.856e-02
                        Mass of water (kg)  =   1.036e+00
                  Total alkalinity (eq/kg)  =   1.174e-09
-                    Total carbon (mol/kg)  =   0.000e+00
-                       Total CO2 (mol/kg)  =   0.000e+00
-                         Temperature (�C)  =  73.00
+                         Temperature (°C)  =  73.00
                   Electrical balance (eq)  =  -1.217e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
                                Iterations  =  17
@@ -4140,7 +4138,7 @@ Gypsum           -0.18    -4.88     -4.70    1.000e+00           0  -1.000e+00
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm�/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
    OH-             7.658e-07   6.382e-07    -6.116    -6.195    -0.079     -4.12
    H+              3.381e-07   2.926e-07    -6.471    -6.534    -0.063      0.00
@@ -4150,16 +4148,17 @@ Ca            1.031e-02
    CaSO4           3.173e-03   3.194e-03    -2.499    -2.496     0.003      8.57
    CaHSO4+         1.806e-08   1.514e-08    -7.743    -7.820    -0.076     (0)  
    CaOH+           2.471e-09   2.072e-09    -8.607    -8.684    -0.076     (0)  
-H(0)          1.648e-32
-   H2              8.238e-33   8.292e-33   -32.084   -32.081     0.003     28.58
-O(0)          2.650e-15
-   O2              1.325e-15   1.334e-15   -14.878   -14.875     0.003     32.91
+H(0)          1.433e-32
+   H2              7.164e-33   7.211e-33   -32.145   -32.142     0.003     28.58
+O(0)          3.504e-15
+   O2              1.752e-15   1.764e-15   -14.756   -14.754     0.003     32.91
 S(-2)         0.000e+00
-   HS-             0.000e+00   0.000e+00   -96.370   -96.449    -0.079     21.08
-   H2S             0.000e+00   0.000e+00   -96.424   -96.421     0.003     37.28
-   S-2             0.000e+00   0.000e+00  -101.308  -101.604    -0.296     (0)  
+   HS-             0.000e+00   0.000e+00   -96.613   -96.692    -0.079     21.08
+   H2S             0.000e+00   0.000e+00   -96.667   -96.664     0.003     43.69
+   S-2             0.000e+00   0.000e+00  -101.551  -101.846    -0.296     (0)  
+   (H2S)2          0.000e+00   0.000e+00  -194.250  -194.247     0.003     27.07
 S(6)          1.031e-02
-   SO4-2           7.141e-03   3.605e-03    -2.146    -2.443    -0.297     16.27
+   SO4-2           7.141e-03   3.605e-03    -2.146    -2.443    -0.297     15.50
    CaSO4           3.173e-03   3.194e-03    -2.499    -2.496     0.003      8.57
    HSO4-           4.110e-07   3.447e-07    -6.386    -6.463    -0.076     41.55
    CaHSO4+         1.806e-08   1.514e-08    -7.743    -7.820    -0.076     (0)  
@@ -4170,11 +4169,11 @@ S(6)          1.031e-02
 
   Anhydrite         0.00     -4.88   -4.88  CaSO4
   Gypsum           -0.18     -4.88   -4.70  CaSO4:2H2O
-  H2(g)           -28.95    -32.08   -3.13  H2
+  H2(g)           -29.01    -32.14   -3.13  H2
   H2O(g)           -0.46     -0.00    0.46  H2O
-  H2S(g)          -95.05   -102.98   -7.93  H2S
-  O2(g)           -11.78    -14.87   -3.09  O2
-  Sulfur          -71.59    -67.67    3.92  S
+  H2S(g)          -95.29   -103.23   -7.94  H2S
+  O2(g)           -11.66    -14.75   -3.09  O2
+  Sulfur          -71.77    -67.85    3.92  S
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -4204,16 +4203,15 @@ Gypsum           -0.18    -4.89     -4.71    1.000e+00           0  -1.000e+00
 
                                        pH  =   6.525      Charge balance
                                        pe  =   7.790      Adjusted to redox equilibrium
-      Specific Conductance (�S/cm,  74�C)  = 3453
-                          Density (g/cm�)  =   0.97676
-                               Volume (L)  =   1.06214
+      Specific Conductance (µS/cm,  74°C)  = 3315
+                          Density (g/cm³)  =   0.97677
+                               Volume (L)  =   1.06213
+                        Viscosity (mPa s)  =   0.38575
                         Activity of water  =   1.000
                  Ionic strength (mol/kgw)  =   2.802e-02
                        Mass of water (kg)  =   1.036e+00
                  Total alkalinity (eq/kg)  =   1.174e-09
-                    Total carbon (mol/kg)  =   0.000e+00
-                       Total CO2 (mol/kg)  =   0.000e+00
-                         Temperature (�C)  =  74.00
+                         Temperature (°C)  =  74.00
                   Electrical balance (eq)  =  -1.217e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
                                Iterations  =  17
@@ -4223,7 +4221,7 @@ Gypsum           -0.18    -4.89     -4.71    1.000e+00           0  -1.000e+00
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm�/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
    OH-             7.861e-07   6.558e-07    -6.105    -6.183    -0.079     -4.16
    H+              3.448e-07   2.985e-07    -6.462    -6.525    -0.063      0.00
@@ -4239,10 +4237,11 @@ O(0)          2.656e-15
    O2              1.328e-15   1.336e-15   -14.877   -14.874     0.003     32.95
 S(-2)         0.000e+00
    HS-             0.000e+00   0.000e+00   -95.989   -96.068    -0.079     21.05
-   H2S             0.000e+00   0.000e+00   -96.037   -96.035     0.003     37.28
+   H2S             0.000e+00   0.000e+00   -96.037   -96.035     0.003     43.79
    S-2             0.000e+00   0.000e+00  -100.915  -101.209    -0.294     (0)  
+   (H2S)2          0.000e+00   0.000e+00  -192.987  -192.984     0.003     26.98
 S(6)          1.010e-02
-   SO4-2           7.004e-03   3.549e-03    -2.155    -2.450    -0.295     16.21
+   SO4-2           7.004e-03   3.549e-03    -2.155    -2.450    -0.295     15.40
    CaSO4           3.092e-03   3.112e-03    -2.510    -2.507     0.003      8.58
    HSO4-           4.242e-07   3.561e-07    -6.372    -6.448    -0.076     41.54
    CaHSO4+         1.834e-08   1.540e-08    -7.737    -7.813    -0.076     (0)  
@@ -4255,7 +4254,7 @@ S(6)          1.010e-02
   Gypsum           -0.18     -4.89   -4.71  CaSO4:2H2O
   H2(g)           -28.83    -31.96   -3.13  H2
   H2O(g)           -0.44     -0.00    0.44  H2O
-  H2S(g)          -94.66   -102.59   -7.93  H2S
+  H2S(g)          -94.66   -102.59   -7.94  H2S
   O2(g)           -11.78    -14.87   -3.10  O2
   Sulfur          -71.30    -67.40    3.90  S
 
@@ -4287,16 +4286,15 @@ Gypsum           -0.19    -4.91     -4.71    1.000e+00           0  -1.000e+00
 
                                        pH  =   6.516      Charge balance
                                        pe  =   7.738      Adjusted to redox equilibrium
-      Specific Conductance (�S/cm,  75�C)  = 3433
-                          Density (g/cm�)  =   0.97614
-                               Volume (L)  =   1.06279
+      Specific Conductance (µS/cm,  75°C)  = 3292
+                          Density (g/cm³)  =   0.97614
+                               Volume (L)  =   1.06278
+                        Viscosity (mPa s)  =   0.38066
                         Activity of water  =   1.000
                  Ionic strength (mol/kgw)  =   2.748e-02
                        Mass of water (kg)  =   1.036e+00
                  Total alkalinity (eq/kg)  =   1.174e-09
-                    Total carbon (mol/kg)  =   0.000e+00
-                       Total CO2 (mol/kg)  =   0.000e+00
-                         Temperature (�C)  =  75.00
+                         Temperature (°C)  =  75.00
                   Electrical balance (eq)  =  -1.217e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
                                Iterations  =  17
@@ -4306,7 +4304,7 @@ Gypsum           -0.19    -4.91     -4.71    1.000e+00           0  -1.000e+00
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm�/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
    OH-             8.067e-07   6.737e-07    -6.093    -6.172    -0.078     -4.20
    H+              3.515e-07   3.046e-07    -6.454    -6.516    -0.062      0.00
@@ -4322,10 +4320,11 @@ O(0)          2.650e-15
    O2              1.325e-15   1.333e-15   -14.878   -14.875     0.003     32.99
 S(-2)         0.000e+00
    HS-             0.000e+00   0.000e+00   -95.607   -95.685    -0.078     21.03
-   H2S             0.000e+00   0.000e+00   -95.649   -95.647     0.003     37.28
+   H2S             0.000e+00   0.000e+00   -95.649   -95.647     0.003     43.89
    S-2             0.000e+00   0.000e+00  -100.521  -100.813    -0.293     (0)  
+   (H2S)2          0.000e+00   0.000e+00  -192.206  -192.204     0.003     26.89
 S(6)          9.882e-03
-   SO4-2           6.869e-03   3.493e-03    -2.163    -2.457    -0.294     16.14
+   SO4-2           6.869e-03   3.493e-03    -2.163    -2.457    -0.294     15.29
    CaSO4           3.012e-03   3.031e-03    -2.521    -2.518     0.003      8.59
    HSO4-           4.377e-07   3.678e-07    -6.359    -6.434    -0.076     41.53
    CaHSO4+         1.863e-08   1.565e-08    -7.730    -7.805    -0.076     (0)  
@@ -4338,7 +4337,7 @@ S(6)          9.882e-03
   Gypsum           -0.19     -4.91   -4.71  CaSO4:2H2O
   H2(g)           -28.71    -31.84   -3.13  H2
   H2O(g)           -0.42     -0.00    0.42  H2O
-  H2S(g)          -94.27   -102.20   -7.93  H2S
+  H2S(g)          -94.26   -102.20   -7.94  H2S
   O2(g)           -11.78    -14.88   -3.10  O2
   Sulfur          -71.02    -67.14    3.88  S
 
@@ -4353,7 +4352,3 @@ End of simulation.
 Reading input data for simulation 2.
 ------------------------------------
 
--------------------------------
-End of Run after 0.037 Seconds.
--------------------------------
-
diff --git a/ex2.sel b/ex2.sel
index 820ff96e..7ec7fa6f 100644
--- a/ex2.sel
+++ b/ex2.sel
@@ -2,52 +2,52 @@
            1	      i_soln	           1	         -99	         -99	         -99	           7	           4	      25.000	   -999.9990	   -999.9990	
            1	       react	           1	         -99	           0	           1	     7.06605	     10.7446	      25.000	     -0.3045	      0.0000	
            1	       react	           1	         -99	           0	           2	      7.0524	     10.6757	      26.000	     -0.2935	      0.0000	
-           1	       react	           1	         -99	           0	           3	     7.03885	     10.6076	      27.000	     -0.2825	      0.0000	
+           1	       react	           1	         -99	           0	           3	     7.03885	     10.6068	      27.000	     -0.2825	      0.0000	
            1	       react	           1	         -99	           0	           4	      7.0254	     10.5389	      28.000	     -0.2716	      0.0000	
            1	       react	           1	         -99	           0	           5	     7.01206	      10.472	      29.000	     -0.2608	      0.0000	
-           1	       react	           1	         -99	           0	           6	     6.99884	     10.4047	      30.000	     -0.2500	      0.0000	
+           1	       react	           1	         -99	           0	           6	     6.99884	     10.4042	      30.000	     -0.2500	      0.0000	
            1	       react	           1	         -99	           0	           7	     6.98574	     10.3381	      31.000	     -0.2392	      0.0000	
            1	       react	           1	         -99	           0	           8	     6.97276	     10.2711	      32.000	     -0.2285	      0.0000	
            1	       react	           1	         -99	           0	           9	     6.95991	     10.2057	      33.000	     -0.2179	      0.0000	
            1	       react	           1	         -99	           0	          10	     6.94718	     10.1398	      34.000	     -0.2073	      0.0000	
            1	       react	           1	         -99	           0	          11	     6.93459	     10.0744	      35.000	     -0.1967	      0.0000	
-           1	       react	           1	         -99	           0	          12	     6.92213	     10.0095	      36.000	     -0.1862	      0.0000	
+           1	       react	           1	         -99	           0	          12	     6.92213	     10.0096	      36.000	     -0.1862	      0.0000	
            1	       react	           1	         -99	           0	          13	     6.90981	    -1.77748	      37.000	     -0.1757	      0.0000	
            1	       react	           1	         -99	           0	          14	     6.89762	     9.88087	      38.000	     -0.1653	      0.0000	
            1	       react	           1	         -99	           0	          15	     6.88557	      9.8475	      39.000	     -0.1549	      0.0000	
            1	       react	           1	         -99	           0	          16	     6.87366	     9.75454	      40.000	     -0.1445	      0.0000	
            1	       react	           1	         -99	           0	          17	     6.86189	      9.6907	      41.000	     -0.1342	      0.0000	
-           1	       react	           1	         -99	           0	          18	     6.85026	     9.62805	      42.000	     -0.1239	      0.0000	
+           1	       react	           1	         -99	           0	          18	     6.85026	     9.62849	      42.000	     -0.1239	      0.0000	
            1	       react	           1	         -99	           0	          19	     6.83878	     9.56563	      43.000	     -0.1137	      0.0000	
            1	       react	           1	         -99	           0	          20	     6.82743	     9.50339	      44.000	     -0.1035	      0.0000	
-           1	       react	           1	         -99	           0	          21	     6.81623	     9.44156	      45.000	     -0.0934	      0.0000	
-           1	       react	           1	         -99	           0	          22	     6.80517	     9.38019	      46.000	     -0.0833	      0.0000	
-           1	       react	           1	         -99	           0	          23	     6.79425	     9.31898	      47.000	     -0.0732	      0.0000	
-           1	       react	           1	         -99	           0	          24	     6.78347	     9.25713	      48.000	     -0.0632	      0.0000	
+           1	       react	           1	         -99	           0	          21	     6.81623	      9.4423	      45.000	     -0.0934	      0.0000	
+           1	       react	           1	         -99	           0	          22	     6.80517	     9.38059	      46.000	     -0.0833	      0.0000	
+           1	       react	           1	         -99	           0	          23	     6.79425	     9.31892	      47.000	     -0.0732	      0.0000	
+           1	       react	           1	         -99	           0	          24	     6.78347	     9.28758	      48.000	     -0.0632	      0.0000	
            1	       react	           1	         -99	           0	          25	     6.77284	     9.19657	      49.000	     -0.0532	      0.0000	
-           1	       react	           1	         -99	           0	          26	     6.76235	    -1.65496	      50.000	     -0.0432	      0.0000	
+           1	       react	           1	         -99	           0	          26	     6.76235	    -1.65497	      50.000	     -0.0432	      0.0000	
            1	       react	           1	         -99	           0	          27	       6.752	     9.07753	      51.000	     -0.0333	      0.0000	
            1	       react	           1	         -99	           0	          28	      6.7418	     9.04685	      52.000	     -0.0234	      0.0000	
-           1	       react	           1	         -99	           0	          29	     6.73173	      8.9571	      53.000	     -0.0136	      0.0000	
-           1	       react	           1	         -99	           0	          30	     6.72181	    -1.62168	      54.000	     -0.0038	      0.0000	
+           1	       react	           1	         -99	           0	          29	     6.73173	     8.91536	      53.000	     -0.0136	      0.0000	
+           1	       react	           1	         -99	           0	          30	     6.72181	    -1.62166	      54.000	     -0.0038	      0.0000	
            1	       react	           1	         -99	           0	          31	     6.71125	     8.83248	      55.000	      0.0000	     -0.0060	
            1	       react	           1	         -99	           0	          32	     6.70039	      8.7747	      56.000	      0.0000	     -0.0157	
            1	       react	           1	         -99	           0	          33	     6.68965	     8.71845	      57.000	      0.0000	     -0.0254	
-           1	       react	           1	         -99	           0	          34	     6.67903	     8.69145	      58.000	      0.0000	     -0.0350	
-           1	       react	           1	         -99	           0	          35	     6.66853	     8.63516	      59.000	      0.0000	     -0.0446	
+           1	       react	           1	         -99	           0	          34	     6.67903	     8.66099	      58.000	      0.0000	     -0.0350	
+           1	       react	           1	         -99	           0	          35	     6.66853	     8.60479	      59.000	      0.0000	     -0.0446	
            1	       react	           1	         -99	           0	          36	     6.65815	     8.54826	      60.000	      0.0000	     -0.0542	
            1	       react	           1	         -99	           0	          37	     6.64789	      8.4935	      61.000	      0.0000	     -0.0638	
-           1	       react	           1	         -99	           0	          38	     6.63774	     8.43727	      62.000	      0.0000	     -0.0733	
+           1	       react	           1	         -99	           0	          38	     6.63774	     8.43683	      62.000	      0.0000	     -0.0733	
            1	       react	           1	         -99	           0	          39	     6.62771	     8.38286	      63.000	      0.0000	     -0.0828	
            1	       react	           1	         -99	           0	          40	      6.6178	     8.32762	      64.000	      0.0000	     -0.0922	
-           1	       react	           1	         -99	           0	          41	       6.608	      8.2729	      65.000	      0.0000	     -0.1016	
-           1	       react	           1	         -99	           0	          42	     6.59833	     8.21794	      66.000	      0.0000	     -0.1110	
+           1	       react	           1	         -99	           0	          41	       6.608	     8.27289	      65.000	      0.0000	     -0.1016	
+           1	       react	           1	         -99	           0	          42	     6.59833	     8.21823	      66.000	      0.0000	     -0.1110	
            1	       react	           1	         -99	           0	          43	     6.58876	     8.16425	      67.000	      0.0000	     -0.1204	
            1	       react	           1	         -99	           0	          44	     6.57931	     8.10992	      68.000	      0.0000	     -0.1297	
            1	       react	           1	         -99	           0	          45	     6.56998	     8.05651	      69.000	      0.0000	     -0.1390	
            1	       react	           1	         -99	           0	          46	     6.56075	     8.00299	      70.000	      0.0000	     -0.1483	
            1	       react	           1	         -99	           0	          47	     6.55165	     7.94963	      71.000	      0.0000	     -0.1575	
-           1	       react	           1	         -99	           0	          48	     6.54265	     7.89527	      72.000	      0.0000	     -0.1667	
-           1	       react	           1	         -99	           0	          49	     6.53376	     7.84251	      73.000	      0.0000	     -0.1758	
+           1	       react	           1	         -99	           0	          48	     6.54265	     7.92563	      72.000	      0.0000	     -0.1667	
+           1	       react	           1	         -99	           0	          49	     6.53376	     7.87284	      73.000	      0.0000	     -0.1758	
            1	       react	           1	         -99	           0	          50	     6.52499	     7.79021	      74.000	      0.0000	     -0.1850	
            1	       react	           1	         -99	           0	          51	     6.51633	     7.73768	      75.000	      0.0000	     -0.1941	
diff --git a/ex20-c13.tsv b/ex20-c13.tsv
index e3f905bf..98d55bca 100644
--- a/ex20-c13.tsv
+++ b/ex20-c13.tsv
@@ -5,4 +5,4 @@ X	Netpath
 0.020	-1.96
 0.030	-1.46
 0.040	-1.37
-0.050	-1.355
\ No newline at end of file
+0.050	-1.355
diff --git a/ex20-c14.tsv b/ex20-c14.tsv
index c1f05442..2244d215 100644
--- a/ex20-c14.tsv
+++ b/ex20-c14.tsv
@@ -5,4 +5,4 @@ X	Netpath
 0.020	2.87
 0.030	0.51
 0.040	0.09
-0.050	0.017
\ No newline at end of file
+0.050	0.017
diff --git a/ex20a.out b/ex20a.out
index a851f897..629dc8c7 100644
--- a/ex20a.out
+++ b/ex20a.out
@@ -83,7 +83,7 @@ Initial solution 1.
                        Mass of water (kg)  =   1.000e+00
                  Total alkalinity (eq/kg)  =   1.998e-03
                        Total CO2 (mol/kg)  =   2.000e-03
-                         Temperature (�C)  =  25.00
+                         Temperature (°C)  =  25.00
                   Electrical balance (eq)  =   1.667e-13
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
                                Iterations  =   8
@@ -93,7 +93,7 @@ Initial solution 1.
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm�/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
    OH-             1.673e-06   1.586e-06    -5.776    -5.800    -0.023     (0)  
    H3O+            6.628e-09   6.310e-09    -8.179    -8.200    -0.021      0.00
@@ -217,8 +217,8 @@ Calcite                                     2.54e-07
 
             Isotope Ratio	       Ratio	    Input Units
 
-     R(D)                	 1.55760e-04	     2.2204e-13  permil    
-     R(18O)              	 2.00520e-03	    -3.9446e-07  permil    
+     R(D)                	 1.55760e-04	    -1.3101e-11  permil    
+     R(18O)              	 2.00520e-03	    -3.9447e-07  permil    
      R(13C)              	 1.11802e-02	    -0.00026756  permil    
      R(D) H2O(l)         	 1.55760e-04	      1.138e-05  permil    
      R(18O) H2O(l)       	 2.00520e-03	    -3.9132e-05  permil    
@@ -249,15 +249,15 @@ Alpha D OH-/H2O(l)                          0.23812         -1435         -1435
 Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
 Alpha D H3O+/H2O(l)                          1.0417         40.82         40.82
 Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
-Alpha D H2(aq)/H2O(l)                             1   -3.3307e-12             0
+Alpha D H2(aq)/H2O(l)                             1    5.7732e-12             0
 Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha D HCO3-/H2O(l)                              1     2.254e-09             0
-Alpha 18O HCO3-/H2O(l)                            1   -2.1094e-12             0
+Alpha D HCO3-/H2O(l)                              1    2.2555e-09             0
+Alpha 18O HCO3-/H2O(l)                            1   -1.3323e-12             0
 Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
-Alpha 18O CO3-2/H2O(l)                            1   -1.5682e-09             0
+Alpha 18O CO3-2/H2O(l)                            1   -1.5554e-09             0
 Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
-Alpha D CH4(aq)/H2O(l)                            1   -3.7478e-09             0
-Alpha 13C CH4(aq)/CO2(aq)                         1   -6.2172e-12             0
+Alpha D CH4(aq)/H2O(l)                            1   -3.7507e-09             0
+Alpha 13C CH4(aq)/CO2(aq)                         1   -4.2188e-12             0
 Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
 Alpha 13C Calcite/CO2(aq)                    1.0107        10.641        10.641
 
@@ -281,33 +281,33 @@ Alpha 13C Calcite/CO2(aq)                    1.0107        10.641        10.641
                        Mass of water (kg)  =   9.968e-01
                  Total alkalinity (eq/kg)  =   2.004e-03
                        Total CO2 (mol/kg)  =   1.984e-03
-                         Temperature (�C)  =  25.00
+                         Temperature (°C)  =  25.00
                   Electrical balance (eq)  =   1.667e-13
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
-                               Iterations  =  28
+                               Iterations  =  64
                                   Total H  = 1.109971e+02
                                   Total O  = 5.540110e+01
 
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm�/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
    OH-             1.661e-06   1.575e-06    -5.780    -5.803    -0.023     (0)  
    H3O+            6.648e-09   6.328e-09    -8.177    -8.199    -0.021      0.00
    H2O             5.556e+01   9.977e-01     1.745    -0.001     0.000     18.07
-C(-4)         2.764e-27
-   CH4             2.763e-27   2.764e-27   -26.559   -26.558     0.000     (0)  
-   CH3D            1.721e-30   1.722e-30   -29.764   -29.764     0.000     (0)  
+C(-4)         2.777e-27
+   CH4             2.775e-27   2.777e-27   -26.557   -26.556     0.000     (0)  
+   CH3D            1.729e-30   1.730e-30   -29.762   -29.762     0.000     (0)  
 C(4)          1.984e-03
    HCO3-           1.916e-03   1.817e-03    -2.718    -2.741    -0.023     (0)  
    CO2             2.597e-05   2.598e-05    -4.586    -4.585     0.000     (0)  
    CO3-2           1.661e-05   1.344e-05    -4.780    -4.872    -0.092     (0)  
    CaHCO3+         5.917e-06   5.618e-06    -5.228    -5.250    -0.023     (0)  
    CaCO3           5.466e-06   5.469e-06    -5.262    -5.262     0.000     (0)  
+   HCO2[18O]-      3.842e-06   3.644e-06    -5.415    -5.438    -0.023     (0)  
    HCO[18O]O-      3.842e-06   3.644e-06    -5.415    -5.438    -0.023     (0)  
    HC[18O]O2-      3.842e-06   3.644e-06    -5.415    -5.438    -0.023     (0)  
-   HCO2[18O]-      3.842e-06   3.644e-06    -5.415    -5.438    -0.023     (0)  
    NaHCO3          1.340e-06   1.341e-06    -5.873    -5.873     0.000     (0)  
    NaCO3-          3.463e-07   3.284e-07    -6.461    -6.484    -0.023     (0)  
    DCO3-           2.985e-07   2.831e-07    -6.525    -6.548    -0.023     (0)  
@@ -315,14 +315,14 @@ C(4)          1.984e-03
    CO2[18O]-2      9.993e-08   8.086e-08    -7.000    -7.092    -0.092     (0)  
    CaCO2[18O]      3.288e-08   3.290e-08    -7.483    -7.483     0.000     (0)  
    CaHCO2[18O]+    1.186e-08   1.126e-08    -7.926    -7.948    -0.023     (0)  
-   CaHC[18O]O2+    1.186e-08   1.126e-08    -7.926    -7.948    -0.023     (0)  
    CaHCO[18O]O+    1.186e-08   1.126e-08    -7.926    -7.948    -0.023     (0)  
+   CaHC[18O]O2+    1.186e-08   1.126e-08    -7.926    -7.948    -0.023     (0)  
    HCO[18O]2-      7.705e-09   7.307e-09    -8.113    -8.136    -0.023     (0)  
    HC[18O]2O-      7.705e-09   7.307e-09    -8.113    -8.136    -0.023     (0)  
    HC[18O]O[18O]-   7.705e-09   7.307e-09    -8.113    -8.136    -0.023     (0)  
-   NaHC[18O]O2     2.687e-09   2.689e-09    -8.571    -8.570     0.000     (0)  
    NaHCO2[18O]     2.687e-09   2.689e-09    -8.571    -8.570     0.000     (0)  
    NaHCO[18O]O     2.687e-09   2.689e-09    -8.571    -8.570     0.000     (0)  
+   NaHC[18O]O2     2.687e-09   2.689e-09    -8.571    -8.570     0.000     (0)  
    NaCO2[18O]-     2.083e-09   1.976e-09    -8.681    -8.704    -0.023     (0)  
 Ca            3.098e-04
    Ca+2            2.982e-04   2.422e-04    -3.525    -3.616    -0.090     (0)  
@@ -332,21 +332,21 @@ Ca            3.098e-04
    Ca[13C]O3       6.104e-08   6.107e-08    -7.214    -7.214     0.000     (0)  
    CaCO2[18O]      3.288e-08   3.290e-08    -7.483    -7.483     0.000     (0)  
    CaHCO2[18O]+    1.186e-08   1.126e-08    -7.926    -7.948    -0.023     (0)  
-   CaHC[18O]O2+    1.186e-08   1.126e-08    -7.926    -7.948    -0.023     (0)  
    CaHCO[18O]O+    1.186e-08   1.126e-08    -7.926    -7.948    -0.023     (0)  
+   CaHC[18O]O2+    1.186e-08   1.126e-08    -7.926    -7.948    -0.023     (0)  
    CaDCO3+         9.216e-10   8.750e-10    -9.035    -9.058    -0.023     (0)  
    Ca[13C]O2[18O]   3.672e-10   3.674e-10    -9.435    -9.435     0.000     (0)  
-D(0)          5.649e-19
-   HD              5.648e-19   5.651e-19   -18.248   -18.248     0.000     (0)  
-   D2              4.399e-23   4.401e-23   -22.357   -22.356     0.000     (0)  
+D(0)          5.656e-19
+   HD              5.655e-19   5.658e-19   -18.248   -18.247     0.000     (0)  
+   D2              4.404e-23   4.406e-23   -22.356   -22.356     0.000     (0)  
 D(1)          1.734e-02
    HDO             1.731e-02   3.108e-04    -1.762    -3.507    -1.746     (0)  
    HD[18O]         3.470e-05   6.233e-07    -4.460    -6.205    -1.746     (0)  
    D2O             1.348e-06   2.421e-08    -5.870    -7.616    -1.746     (0)  
    DCO3-           2.985e-07   2.831e-07    -6.525    -6.548    -0.023     (0)  
-H(0)          3.627e-15
-   H2              1.813e-15   1.814e-15   -14.742   -14.741     0.000     (0)  
-   HD              5.648e-19   5.651e-19   -18.248   -18.248     0.000     (0)  
+H(0)          3.632e-15
+   H2              1.815e-15   1.816e-15   -14.741   -14.741     0.000     (0)  
+   HD              5.655e-19   5.658e-19   -18.248   -18.247     0.000     (0)  
 Na            1.385e-03
    Na+             1.383e-03   1.312e-03    -2.859    -2.882    -0.023     (0)  
    NaHCO3          1.340e-06   1.341e-06    -5.873    -5.873     0.000     (0)  
@@ -358,11 +358,11 @@ Na            1.385e-03
    NaHC[18O]O2     2.687e-09   2.689e-09    -8.571    -8.570     0.000     (0)  
    NaCO2[18O]-     2.083e-09   1.976e-09    -8.681    -8.704    -0.023     (0)  
 O(0)          0.000e+00
-   O2              0.000e+00   0.000e+00   -62.900   -62.899     0.000     (0)  
-   O[18O]          0.000e+00   0.000e+00   -65.296   -65.296     0.000     (0)  
-[13C](-4)     3.064e-29
-   [13C]H4         3.062e-29   3.064e-29   -28.514   -28.514     0.000     (0)  
-   [13C]H3D        1.908e-32   1.909e-32   -31.719   -31.719     0.000     (0)  
+   O2              0.000e+00   0.000e+00   -62.901   -62.900     0.000     (0)  
+   O[18O]          0.000e+00   0.000e+00   -65.297   -65.297     0.000     (0)  
+[13C](-4)     3.079e-29
+   [13C]H4         3.077e-29   3.078e-29   -28.512   -28.512     0.000     (0)  
+   [13C]H3D        1.917e-32   1.918e-32   -31.717   -31.717     0.000     (0)  
 [13C](4)      2.218e-05
    H[13C]O3-       2.143e-05   2.032e-05    -4.669    -4.692    -0.023     (0)  
    [13C]O2         2.878e-07   2.880e-07    -6.541    -6.541     0.000     (0)  
@@ -370,20 +370,20 @@ O(0)          0.000e+00
    CaH[13C]O3+     6.616e-08   6.281e-08    -7.179    -7.202    -0.023     (0)  
    Ca[13C]O3       6.104e-08   6.107e-08    -7.214    -7.214     0.000     (0)  
    H[13C]O2[18O]-   4.296e-08   4.075e-08    -7.367    -7.390    -0.023     (0)  
-   H[13C][18O]O2-   4.296e-08   4.075e-08    -7.367    -7.390    -0.023     (0)  
    H[13C]O[18O]O-   4.296e-08   4.075e-08    -7.367    -7.390    -0.023     (0)  
+   H[13C][18O]O2-   4.296e-08   4.075e-08    -7.367    -7.390    -0.023     (0)  
    NaH[13C]O3      1.499e-08   1.499e-08    -7.824    -7.824     0.000     (0)  
    Na[13C]O3-      3.866e-09   3.667e-09    -8.413    -8.436    -0.023     (0)  
    D[13C]O3-       3.337e-09   3.165e-09    -8.477    -8.500    -0.023     (0)  
    [13C]O[18O]     1.203e-09   1.204e-09    -8.920    -8.920     0.000     (0)  
    [13C]O2[18O]-2   1.116e-09   9.028e-10    -8.952    -9.044    -0.092     (0)  
    Ca[13C]O2[18O]   3.672e-10   3.674e-10    -9.435    -9.435     0.000     (0)  
-   CaH[13C][18O]O2+   1.327e-10   1.260e-10    -9.877    -9.900    -0.023     (0)  
-   CaH[13C]O[18O]O+   1.327e-10   1.260e-10    -9.877    -9.900    -0.023     (0)  
    CaH[13C]O2[18O]+   1.327e-10   1.260e-10    -9.877    -9.900    -0.023     (0)  
+   CaH[13C]O[18O]O+   1.327e-10   1.260e-10    -9.877    -9.900    -0.023     (0)  
+   CaH[13C][18O]O2+   1.327e-10   1.260e-10    -9.877    -9.900    -0.023     (0)  
+   H[13C]O[18O]2-   8.615e-11   8.171e-11   -10.065   -10.088    -0.023     (0)  
    H[13C][18O]2O-   8.615e-11   8.171e-11   -10.065   -10.088    -0.023     (0)  
    H[13C][18O]O[18O]-   8.615e-11   8.171e-11   -10.065   -10.088    -0.023     (0)  
-   H[13C]O[18O]2-   8.615e-11   8.171e-11   -10.065   -10.088    -0.023     (0)  
    NaH[13C]O2[18O]   3.005e-11   3.007e-11   -10.522   -10.522     0.000     (0)  
    NaH[13C]O[18O]O   3.005e-11   3.007e-11   -10.522   -10.522     0.000     (0)  
    NaH[13C][18O]O2   3.005e-11   3.007e-11   -10.522   -10.522     0.000     (0)  
@@ -392,11 +392,11 @@ O(0)          0.000e+00
    H2[18O]         1.114e-01   2.001e-03    -0.953    -2.699    -1.746     (0)  
    HD[18O]         3.470e-05   6.233e-07    -4.460    -6.205    -1.746     (0)  
    HCO2[18O]-      3.842e-06   3.644e-06    -5.415    -5.438    -0.023     (0)  
-   HC[18O]O2-      3.842e-06   3.644e-06    -5.415    -5.438    -0.023     (0)  
    HCO[18O]O-      3.842e-06   3.644e-06    -5.415    -5.438    -0.023     (0)  
+   HC[18O]O2-      3.842e-06   3.644e-06    -5.415    -5.438    -0.023     (0)  
 [18O](0)      0.000e+00
-   O[18O]          0.000e+00   0.000e+00   -65.296   -65.296     0.000     (0)  
-   [18O]2          0.000e+00   0.000e+00   -68.295   -68.295     0.000     (0)  
+   O[18O]          0.000e+00   0.000e+00   -65.297   -65.297     0.000     (0)  
+   [18O]2          0.000e+00   0.000e+00   -68.296   -68.296     0.000     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
@@ -407,10 +407,10 @@ O(0)          0.000e+00
   [13C]H2D2(g)    -32.49    -36.13   -3.64  [13C]H2D2
   [13C]H3D(g)     -28.86    -32.32   -3.46  [13C]H3D
   [13C]H4(g)      -25.65    -28.51   -2.86  [13C]H4
-  [13C]HD3(g)     -36.47    -39.94   -3.46  [13C]HD3
+  [13C]HD3(g)     -36.47    -39.93   -3.46  [13C]HD3
   [13C]O2(g)       -5.07     -6.54   -1.47  [13C]O2
   [13C]O[18O](g)   -7.45     -9.24   -1.79  [13C]O[18O]
-  [18O]2(g)       -66.00    -68.29   -2.29  [18O]2
+  [18O]2(g)       -66.01    -68.30   -2.29  [18O]2
   C[18O]2(g)       -8.48     -9.98   -1.50  C[18O]2
   Ca[13C][18O]3(s) -10.01     -1.86    8.16  Ca[13C][18O]3
   Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
@@ -421,8 +421,8 @@ O(0)          0.000e+00
   CaCO[18O]2(s)    -4.90      2.80    7.70  CaCO[18O]2
   Calcite          -0.01     -8.49   -8.48  CaCO3
   CD4(g)          -38.93    -41.79   -2.86  CD4
-  CH2D2(g)        -30.54    -34.17   -3.64  CH2D2
-  CH3D(g)         -26.90    -30.37   -3.46  CH3D
+  CH2D2(g)        -30.53    -34.17   -3.64  CH2D2
+  CH3D(g)         -26.90    -30.36   -3.46  CH3D
   CH4(g)          -23.70    -26.56   -2.86  CH4
   CHD3(g)         -34.52    -37.98   -3.46  CHD3
   CO2(g)           -3.12     -4.59   -1.47  CO2
@@ -437,7 +437,7 @@ O(0)          0.000e+00
   HD[18O](g)       -7.75     -6.51    1.25  HD[18O]
   HDO(g)           -5.05     -3.81    1.24  HDO
   O2(g)           -60.01    -62.90   -2.89  O2
-  O[18O](g)       -62.70    -65.60   -2.89  O[18O]
+  O[18O](g)       -62.71    -65.60   -2.89  O[18O]
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -450,7 +450,3 @@ End of simulation.
 Reading input data for simulation 4.
 ------------------------------------
 
--------------------------------
-End of Run after 0.089 Seconds.
--------------------------------
-
diff --git a/ex20b.out b/ex20b.out
index f3dbe40a..70043349 100644
--- a/ex20b.out
+++ b/ex20b.out
@@ -202,7 +202,7 @@ Calcite added:             0
                        Mass of water (kg)  =   1.000e+00
                  Total alkalinity (eq/kg)  =   1.366e-18
                        Total CO2 (mol/kg)  =   3.444e-03
-                         Temperature (�C)  =  25.00
+                         Temperature (°C)  =  25.00
                   Electrical balance (eq)  =  -1.366e-18
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
                                Iterations  =   7
@@ -212,7 +212,7 @@ Calcite added:             0
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm�/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
    H3O+            3.919e-05   3.891e-05    -4.407    -4.410    -0.003      0.00
    OH-             2.592e-10   2.573e-10    -9.586    -9.590    -0.003     (0)  
@@ -354,14 +354,14 @@ Calcite                                     0.00e+00
 Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
 Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
 Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1    4.4409e-13             0
+Alpha 18O HCO3-/H2O(l)                            1    1.5543e-12             0
 Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
 Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1    3.6702e-09             0
+Alpha 18O CO3-2/H2O(l)                            1    3.6713e-09             0
 Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
 Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
-Alpha 13C CH4(aq)/CO2(aq)                         1    2.2204e-13             0
-Alpha 14C CH4(aq)/CO2(aq)                         1   -4.1078e-12             0
+Alpha 13C CH4(aq)/CO2(aq)                         1    1.3323e-12             0
+Alpha 14C CH4(aq)/CO2(aq)                         1   -7.7716e-13             0
 
 -----------------------------Solution composition------------------------------
 
@@ -376,14 +376,14 @@ Alpha 14C CH4(aq)/CO2(aq)                         1   -4.1078e-12             0
 ----------------------------Description of solution----------------------------
 
                                        pH  =   5.863      Charge balance
-                                       pe  =   0.291      Adjusted to redox equilibrium
+                                       pe  =   0.247      Adjusted to redox equilibrium
                         Activity of water  =   0.998
                  Ionic strength (mol/kgw)  =   1.495e-03
                        Mass of water (kg)  =   9.971e-01
                  Total alkalinity (eq/kg)  =   1.003e-03
                        Total CO2 (mol/kg)  =   3.912e-03
-                         Temperature (�C)  =  25.00
-                  Electrical balance (eq)  =   3.320e-14
+                         Temperature (°C)  =  25.00
+                  Electrical balance (eq)  =   3.367e-14
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
                                Iterations  =  18
                                   Total H  = 1.110126e+02
@@ -392,49 +392,49 @@ Alpha 14C CH4(aq)/CO2(aq)                         1   -4.1078e-12             0
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm�/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
    H3O+            1.426e-06   1.369e-06    -5.846    -5.863    -0.018      0.00
    OH-             7.606e-09   7.282e-09    -8.119    -8.138    -0.019     (0)  
    H2O             5.556e+01   9.980e-01     1.745    -0.001     0.000     18.07
-C(-4)         4.255e-28
-   CH4             4.255e-28   4.256e-28   -27.371   -27.371     0.000     (0)  
+C(-4)         9.506e-28
+   CH4             9.506e-28   9.510e-28   -27.022   -27.022     0.000     (0)  
 C(4)          3.912e-03
    CO2             2.907e-03   2.908e-03    -2.537    -2.536     0.000     (0)  
    HCO3-           9.821e-04   9.406e-04    -3.008    -3.027    -0.019     (0)  
    CO[18O]         1.209e-05   1.209e-05    -4.918    -4.918     0.000     (0)  
    CaHCO3+         5.241e-06   5.023e-06    -5.281    -5.299    -0.018     (0)  
-   HC[18O]O2-      1.959e-06   1.877e-06    -5.708    -5.727    -0.019     (0)  
-   HCO[18O]O-      1.959e-06   1.877e-06    -5.708    -5.727    -0.019     (0)  
    HCO2[18O]-      1.959e-06   1.877e-06    -5.708    -5.727    -0.019     (0)  
+   HCO[18O]O-      1.959e-06   1.877e-06    -5.708    -5.727    -0.019     (0)  
+   HC[18O]O2-      1.959e-06   1.877e-06    -5.708    -5.727    -0.019     (0)  
    CO3-2           3.822e-08   3.216e-08    -7.418    -7.493    -0.075     (0)  
    CaCO3           2.260e-08   2.261e-08    -7.646    -7.646     0.000     (0)  
    C[18O]2         1.257e-08   1.257e-08    -7.901    -7.901     0.000     (0)  
    CaHCO2[18O]+    1.046e-08   1.002e-08    -7.981    -7.999    -0.018     (0)  
-   CaHC[18O]O2+    1.046e-08   1.002e-08    -7.981    -7.999    -0.018     (0)  
    CaHCO[18O]O+    1.046e-08   1.002e-08    -7.981    -7.999    -0.018     (0)  
+   CaHC[18O]O2+    1.046e-08   1.002e-08    -7.981    -7.999    -0.018     (0)  
 Ca            5.014e-04
    Ca+2            4.961e-04   4.184e-04    -3.304    -3.378    -0.074     (0)  
    CaHCO3+         5.241e-06   5.023e-06    -5.281    -5.299    -0.018     (0)  
    CaH[13C]O3+     5.770e-08   5.530e-08    -7.239    -7.257    -0.018     (0)  
    CaCO3           2.260e-08   2.261e-08    -7.646    -7.646     0.000     (0)  
    CaHCO2[18O]+    1.046e-08   1.002e-08    -7.981    -7.999    -0.018     (0)  
-   CaHC[18O]O2+    1.046e-08   1.002e-08    -7.981    -7.999    -0.018     (0)  
    CaHCO[18O]O+    1.046e-08   1.002e-08    -7.981    -7.999    -0.018     (0)  
-H(0)          6.986e-16
-   H2              3.493e-16   3.494e-16   -15.457   -15.457     0.000     (0)  
+   CaHC[18O]O2+    1.046e-08   1.002e-08    -7.981    -7.999    -0.018     (0)  
+H(0)          8.541e-16
+   H2              4.271e-16   4.272e-16   -15.370   -15.369     0.000     (0)  
 O(0)          0.000e+00
-   O2              0.000e+00   0.000e+00   -61.469   -61.468     0.000     (0)  
-   O[18O]          0.000e+00   0.000e+00   -63.868   -63.867     0.000     (0)  
-[13C](-4)     4.644e-30
-   [13C]H4         4.644e-30   4.646e-30   -29.333   -29.333     0.000     (0)  
+   O2              0.000e+00   0.000e+00   -61.643   -61.643     0.000     (0)  
+   O[18O]          0.000e+00   0.000e+00   -64.042   -64.042     0.000     (0)  
+[13C](-4)     1.038e-29
+   [13C]H4         1.038e-29   1.038e-29   -28.984   -28.984     0.000     (0)  
 [13C](4)      4.280e-05
    [13C]O2         3.173e-05   3.174e-05    -4.499    -4.498     0.000     (0)  
    H[13C]O3-       1.081e-05   1.036e-05    -4.966    -4.985    -0.019     (0)  
    [13C]O[18O]     1.319e-07   1.320e-07    -6.880    -6.879     0.000     (0)  
    CaH[13C]O3+     5.770e-08   5.530e-08    -7.239    -7.257    -0.018     (0)  
-   H[13C]O[18O]O-   2.157e-08   2.066e-08    -7.666    -7.685    -0.019     (0)  
    H[13C]O2[18O]-   2.157e-08   2.066e-08    -7.666    -7.685    -0.019     (0)  
+   H[13C]O[18O]O-   2.157e-08   2.066e-08    -7.666    -7.685    -0.019     (0)  
    H[13C][18O]O2-   2.157e-08   2.066e-08    -7.666    -7.685    -0.019     (0)  
    [13C]O3-2       4.202e-10   3.535e-10    -9.377    -9.452    -0.075     (0)  
    Ca[13C]O3       2.484e-10   2.485e-10    -9.605    -9.605     0.000     (0)  
@@ -442,52 +442,52 @@ O(0)          0.000e+00
    CaH[13C]O2[18O]+   1.151e-10   1.103e-10    -9.939    -9.957    -0.018     (0)  
    CaH[13C]O[18O]O+   1.151e-10   1.103e-10    -9.939    -9.957    -0.018     (0)  
    CaH[13C][18O]O2+   1.151e-10   1.103e-10    -9.939    -9.957    -0.018     (0)  
+   H[13C]O[18O]2-   4.304e-11   4.122e-11   -10.366   -10.385    -0.019     (0)  
    H[13C][18O]2O-   4.304e-11   4.122e-11   -10.366   -10.385    -0.019     (0)  
    H[13C][18O]O[18O]-   4.304e-11   4.122e-11   -10.366   -10.385    -0.019     (0)  
-   H[13C]O[18O]2-   4.304e-11   4.122e-11   -10.366   -10.385    -0.019     (0)  
-[14C](-4)     4.397e-40
-   [14C]H4         4.397e-40   4.398e-40   -39.357   -39.357     0.000     (0)  
+[14C](-4)     9.824e-40
+   [14C]H4         9.824e-40   9.828e-40   -39.008   -39.008     0.000     (0)  
 [14C](4)      4.061e-15
    [14C]O2         3.004e-15   3.005e-15   -14.522   -14.522     0.000     (0)  
    H[14C]O3-       1.033e-15   9.890e-16   -14.986   -15.005    -0.019     (0)  
    [14C]O[18O]     1.249e-17   1.250e-17   -16.903   -16.903     0.000     (0)  
    CaH[14C]O3+     5.511e-18   5.281e-18   -17.259   -17.277    -0.018     (0)  
-   H[14C][18O]O2-   2.060e-18   1.973e-18   -17.686   -17.705    -0.019     (0)  
-   H[14C]O[18O]O-   2.060e-18   1.973e-18   -17.686   -17.705    -0.019     (0)  
    H[14C]O2[18O]-   2.060e-18   1.973e-18   -17.686   -17.705    -0.019     (0)  
+   H[14C]O[18O]O-   2.060e-18   1.973e-18   -17.686   -17.705    -0.019     (0)  
+   H[14C][18O]O2-   2.060e-18   1.973e-18   -17.686   -17.705    -0.019     (0)  
    [14C]O3-2       4.008e-20   3.372e-20   -19.397   -19.472    -0.075     (0)  
    Ca[14C]O3       2.369e-20   2.370e-20   -19.625   -19.625     0.000     (0)  
    [14C][18O]2     1.299e-20   1.299e-20   -19.887   -19.886     0.000     (0)  
    CaH[14C]O2[18O]+   1.099e-20   1.054e-20   -19.959   -19.977    -0.018     (0)  
-   CaH[14C][18O]O2+   1.099e-20   1.054e-20   -19.959   -19.977    -0.018     (0)  
    CaH[14C]O[18O]O+   1.099e-20   1.054e-20   -19.959   -19.977    -0.018     (0)  
+   CaH[14C][18O]O2+   1.099e-20   1.054e-20   -19.959   -19.977    -0.018     (0)  
    H[14C]O[18O]2-   4.111e-21   3.937e-21   -20.386   -20.405    -0.019     (0)  
-   H[14C][18O]O[18O]-   4.111e-21   3.937e-21   -20.386   -20.405    -0.019     (0)  
    H[14C][18O]2O-   4.111e-21   3.937e-21   -20.386   -20.405    -0.019     (0)  
+   H[14C][18O]O[18O]-   4.111e-21   3.937e-21   -20.386   -20.405    -0.019     (0)  
 [18O](-2)     1.109e-01
    H2[18O]         1.108e-01   1.991e-03    -0.955    -2.701    -1.746     (0)  
    CO[18O]         1.209e-05   1.209e-05    -4.918    -4.918     0.000     (0)  
-   HCO[18O]O-      1.959e-06   1.877e-06    -5.708    -5.727    -0.019     (0)  
    HCO2[18O]-      1.959e-06   1.877e-06    -5.708    -5.727    -0.019     (0)  
+   HCO[18O]O-      1.959e-06   1.877e-06    -5.708    -5.727    -0.019     (0)  
    HC[18O]O2-      1.959e-06   1.877e-06    -5.708    -5.727    -0.019     (0)  
    [13C]O[18O]     1.319e-07   1.320e-07    -6.880    -6.879     0.000     (0)  
 [18O](0)      0.000e+00
-   O[18O]          0.000e+00   0.000e+00   -63.868   -63.867     0.000     (0)  
-   [18O]2          0.000e+00   0.000e+00   -66.869   -66.868     0.000     (0)  
+   O[18O]          0.000e+00   0.000e+00   -64.042   -64.042     0.000     (0)  
+   [18O]2          0.000e+00   0.000e+00   -67.043   -67.043     0.000     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
   [13C][18O]2(g)   -8.40     -9.90   -1.50  [13C][18O]2
-  [13C]H4(g)      -26.47    -29.33   -2.86  [13C]H4
+  [13C]H4(g)      -26.12    -28.98   -2.86  [13C]H4
   [13C]O2(g)       -3.03     -4.50   -1.47  [13C]O2
   [13C]O[18O](g)   -5.41     -7.20   -1.79  [13C]O[18O]
   [14C][18O]2(g)  -18.42    -19.92   -1.50  [14C][18O]2
-  [14C]H4(g)      -36.50    -39.36   -2.86  [14C]H4
+  [14C]H4(g)      -36.15    -39.01   -2.86  [14C]H4
   [14C]O2(g)      -13.05    -14.52   -1.47  [14C]O2
   [14C]O[18O](g)  -15.44    -17.22   -1.79  [14C]O[18O]
-  [18O]2(g)       -64.58    -66.87   -2.29  [18O]2
+  [18O]2(g)       -64.75    -67.04   -2.29  [18O]2
   C[18O]2(g)       -6.43     -7.94   -1.50  C[18O]2
   Ca[13C][18O]3(s) -12.41     -4.25    8.16  Ca[13C][18O]3
   Ca[13C]O2[18O](s)  -6.56      1.15    7.71  Ca[13C]O2[18O]
@@ -501,14 +501,14 @@ O(0)          0.000e+00
   CaCO2[18O](s)    -4.60      3.11    7.71  CaCO2[18O]
   CaCO[18O]2(s)    -7.29      0.41    7.70  CaCO[18O]2
   Calcite          -2.39    -10.87   -8.48  CaCO3
-  CH4(g)          -24.51    -27.37   -2.86  CH4
+  CH4(g)          -24.16    -27.02   -2.86  CH4
   CO2(g)           -1.07     -2.54   -1.47  CO2
   CO[18O](g)       -3.45     -5.24   -1.79  CO[18O]
-  H2(g)           -12.31    -15.46   -3.15  H2
+  H2(g)           -12.22    -15.37   -3.15  H2
   H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
   H2O(g)           -1.51     -0.00    1.51  H2O
-  O2(g)           -58.58    -61.47   -2.89  O2
-  O[18O](g)       -61.28    -64.17   -2.89  O[18O]
+  O2(g)           -58.75    -61.64   -2.89  O2
+  O[18O](g)       -61.45    -64.34   -2.89  O[18O]
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -593,7 +593,6 @@ Calcite                                     0.00e+00
      R(18O) H2O(l)       	 1.99517e-03	        -5.0019  permil    
      R(18O) OH-          	 1.92120e-03	        -41.889  permil    
      R(18O) H3O+         	 2.04131e-03	         18.006  permil    
-     R(18O) O2(aq)       	 1.99517e-03	        -5.0019  permil    
      R(13C) CO2(aq)      	 1.09260e-02	        -22.736  permil    
      R(14C) CO2(aq)      	 9.14074e-13	         77.735  pmc       
      R(18O) CO2(aq)      	 2.07914e-03	         36.872  permil    
@@ -603,6 +602,8 @@ Calcite                                     0.00e+00
      R(18O) CO3-2        	 1.99517e-03	        -5.0019  permil    
      R(13C) CO3-2        	 1.10052e-02	        -15.648  permil    
      R(14C) CO3-2        	 9.27381e-13	         78.866  pmc       
+     R(13C) CH4(aq)      	 1.09260e-02	        -22.736  permil    
+     R(14C) CH4(aq)      	 0.00000e+00	              0  pmc       
 
 --------------------------------Isotope Alphas---------------------------------
 
@@ -612,14 +613,15 @@ Calcite                                     0.00e+00
 
 Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
 Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
-Alpha 18O O2(aq)/H2O(l)                           1   -2.2563e-09             0
 Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1   -2.2204e-13             0
+Alpha 18O HCO3-/H2O(l)                            1   -2.2204e-12             0
 Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
 Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1   -1.2307e-09             0
+Alpha 18O CO3-2/H2O(l)                            1   -1.9496e-09             0
 Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
 Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
+Alpha 13C CH4(aq)/CO2(aq)                         1             0             0
+Alpha 14C CH4(aq)/CO2(aq)                         0         -1000             0
 
 -----------------------------Solution composition------------------------------
 
@@ -634,122 +636,122 @@ Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.235      Charge balance
-                                       pe  =  11.669      Adjusted to redox equilibrium
+                                       pe  =   0.081      Adjusted to redox equilibrium
                         Activity of water  =   0.998
                  Ionic strength (mol/kgw)  =   2.970e-03
                        Mass of water (kg)  =   9.971e-01
                  Total alkalinity (eq/kg)  =   2.006e-03
                        Total CO2 (mol/kg)  =   4.408e-03
-                         Temperature (�C)  =  25.00
-                  Electrical balance (eq)  =   3.429e-14
+                         Temperature (°C)  =  25.00
+                  Electrical balance (eq)  =   3.501e-14
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
-                               Iterations  =  16
+                               Iterations  =   5
                                   Total H  = 1.110126e+02
                                   Total O  = 5.540564e+01
 
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm�/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
    H3O+            6.146e-07   5.816e-07    -6.211    -6.235    -0.024      0.00
    OH-             1.821e-08   1.714e-08    -7.740    -7.766    -0.026     (0)  
    H2O             5.556e+01   9.980e-01     1.745    -0.001     0.000     18.07
-C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -121.450  -121.450     0.000     (0)  
+C(-4)         1.780e-29
+   CH4             1.780e-29   1.781e-29   -28.750   -28.749     0.000     (0)  
 C(4)          4.408e-03
    CO2             2.414e-03   2.416e-03    -2.617    -2.617     0.000     (0)  
    HCO3-           1.953e-03   1.840e-03    -2.709    -2.735    -0.026     (0)  
    CaHCO3+         1.936e-05   1.827e-05    -4.713    -4.738    -0.025     (0)  
    CO[18O]         1.004e-05   1.005e-05    -4.998    -4.998     0.000     (0)  
-   HCO[18O]O-      3.896e-06   3.670e-06    -5.409    -5.435    -0.026     (0)  
    HCO2[18O]-      3.896e-06   3.670e-06    -5.409    -5.435    -0.026     (0)  
+   HCO[18O]O-      3.896e-06   3.670e-06    -5.409    -5.435    -0.026     (0)  
    HC[18O]O2-      3.896e-06   3.670e-06    -5.409    -5.435    -0.026     (0)  
    CaCO3           1.934e-07   1.935e-07    -6.714    -6.713     0.000     (0)  
    CO3-2           1.880e-07   1.481e-07    -6.726    -6.830    -0.104     (0)  
    CaHCO2[18O]+    3.863e-08   3.644e-08    -7.413    -7.438    -0.025     (0)  
-   CaHC[18O]O2+    3.863e-08   3.644e-08    -7.413    -7.438    -0.025     (0)  
    CaHCO[18O]O+    3.863e-08   3.644e-08    -7.413    -7.438    -0.025     (0)  
+   CaHC[18O]O2+    3.863e-08   3.644e-08    -7.413    -7.438    -0.025     (0)  
    C[18O]2         1.044e-08   1.044e-08    -7.981    -7.981     0.000     (0)  
    HCO[18O]2-      7.773e-09   7.323e-09    -8.109    -8.135    -0.026     (0)  
-   HC[18O]O[18O]-   7.773e-09   7.323e-09    -8.109    -8.135    -0.026     (0)  
    HC[18O]2O-      7.773e-09   7.323e-09    -8.109    -8.135    -0.026     (0)  
+   HC[18O]O[18O]-   7.773e-09   7.323e-09    -8.109    -8.135    -0.026     (0)  
 Ca            1.003e-03
    Ca+2            9.830e-04   7.781e-04    -3.007    -3.109    -0.102     (0)  
    CaHCO3+         1.936e-05   1.827e-05    -4.713    -4.738    -0.025     (0)  
    CaH[13C]O3+     2.134e-07   2.013e-07    -6.671    -6.696    -0.025     (0)  
    CaCO3           1.934e-07   1.935e-07    -6.714    -6.713     0.000     (0)  
    CaHCO2[18O]+    3.863e-08   3.644e-08    -7.413    -7.438    -0.025     (0)  
-   CaHC[18O]O2+    3.863e-08   3.644e-08    -7.413    -7.438    -0.025     (0)  
    CaHCO[18O]O+    3.863e-08   3.644e-08    -7.413    -7.438    -0.025     (0)  
+   CaHC[18O]O2+    3.863e-08   3.644e-08    -7.413    -7.438    -0.025     (0)  
    Ca[13C]O3       2.128e-09   2.130e-09    -8.672    -8.672     0.000     (0)  
    CaCO2[18O]      1.158e-09   1.158e-09    -8.936    -8.936     0.000     (0)  
-H(0)          2.210e-39
-   H2              1.105e-39   1.106e-39   -38.957   -38.956     0.000     (0)  
-O(0)          6.812e-15
-   O2              3.393e-15   3.395e-15   -14.469   -14.469     0.000     (0)  
-   O[18O]          1.354e-17   1.355e-17   -16.868   -16.868     0.000     (0)  
-[13C](-4)     0.000e+00
-   [13C]H4         0.000e+00   0.000e+00  -123.412  -123.412     0.000     (0)  
+H(0)          3.309e-16
+   H2              1.654e-16   1.656e-16   -15.781   -15.781     0.000     (0)  
+O(0)          0.000e+00
+   O2              0.000e+00   0.000e+00   -60.820   -60.820     0.000     (0)  
+   O[18O]          0.000e+00   0.000e+00   -63.219   -63.219     0.000     (0)  
+[13C](-4)     1.945e-31
+   [13C]H4         1.945e-31   1.946e-31   -30.711   -30.711     0.000     (0)  
 [13C](4)      4.835e-05
    [13C]O2         2.638e-05   2.639e-05    -4.579    -4.578     0.000     (0)  
    H[13C]O3-       2.152e-05   2.027e-05    -4.667    -4.693    -0.026     (0)  
    CaH[13C]O3+     2.134e-07   2.013e-07    -6.671    -6.696    -0.025     (0)  
    [13C]O[18O]     1.097e-07   1.098e-07    -6.960    -6.960     0.000     (0)  
    H[13C]O2[18O]-   4.294e-08   4.045e-08    -7.367    -7.393    -0.026     (0)  
-   H[13C][18O]O2-   4.294e-08   4.045e-08    -7.367    -7.393    -0.026     (0)  
    H[13C]O[18O]O-   4.294e-08   4.045e-08    -7.367    -7.393    -0.026     (0)  
+   H[13C][18O]O2-   4.294e-08   4.045e-08    -7.367    -7.393    -0.026     (0)  
    Ca[13C]O3       2.128e-09   2.130e-09    -8.672    -8.672     0.000     (0)  
    [13C]O3-2       2.069e-09   1.629e-09    -8.684    -8.788    -0.104     (0)  
    CaH[13C]O2[18O]+   4.258e-10   4.016e-10    -9.371    -9.396    -0.025     (0)  
    CaH[13C]O[18O]O+   4.258e-10   4.016e-10    -9.371    -9.396    -0.025     (0)  
    CaH[13C][18O]O2+   4.258e-10   4.016e-10    -9.371    -9.396    -0.025     (0)  
    [13C][18O]2     1.140e-10   1.141e-10    -9.943    -9.943     0.000     (0)  
+   H[13C]O[18O]2-   8.566e-11   8.070e-11   -10.067   -10.093    -0.026     (0)  
    H[13C][18O]2O-   8.566e-11   8.070e-11   -10.067   -10.093    -0.026     (0)  
    H[13C][18O]O[18O]-   8.566e-11   8.070e-11   -10.067   -10.093    -0.026     (0)  
-   H[13C]O[18O]2-   8.566e-11   8.070e-11   -10.067   -10.093    -0.026     (0)  
 [14C](-4)     0.000e+00
-   [14C]H4         0.000e+00   0.000e+00  -133.489  -133.489     0.000     (0)  
+   [14C]H4         0.000e+00   0.000e+00   -40.789   -40.788     0.000     (0)  
 [14C](4)      4.061e-15
    [14C]O2         2.207e-15   2.208e-15   -14.656   -14.656     0.000     (0)  
    H[14C]O3-       1.816e-15   1.711e-15   -14.741   -14.767    -0.026     (0)  
    CaH[14C]O3+     1.801e-17   1.699e-17   -16.745   -16.770    -0.025     (0)  
    [14C]O[18O]     9.176e-18   9.182e-18   -17.037   -17.037     0.000     (0)  
-   H[14C]O[18O]O-   3.623e-18   3.413e-18   -17.441   -17.467    -0.026     (0)  
    H[14C]O2[18O]-   3.623e-18   3.413e-18   -17.441   -17.467    -0.026     (0)  
+   H[14C]O[18O]O-   3.623e-18   3.413e-18   -17.441   -17.467    -0.026     (0)  
    H[14C][18O]O2-   3.623e-18   3.413e-18   -17.441   -17.467    -0.026     (0)  
    Ca[14C]O3       1.794e-19   1.795e-19   -18.746   -18.746     0.000     (0)  
    [14C]O3-2       1.743e-19   1.373e-19   -18.759   -18.862    -0.104     (0)  
-   CaH[14C]O[18O]O+   3.593e-20   3.389e-20   -19.445   -19.470    -0.025     (0)  
    CaH[14C]O2[18O]+   3.593e-20   3.389e-20   -19.445   -19.470    -0.025     (0)  
+   CaH[14C]O[18O]O+   3.593e-20   3.389e-20   -19.445   -19.470    -0.025     (0)  
    CaH[14C][18O]O2+   3.593e-20   3.389e-20   -19.445   -19.470    -0.025     (0)  
    [14C][18O]2     9.539e-21   9.545e-21   -20.021   -20.020     0.000     (0)  
-   H[14C][18O]O[18O]-   7.229e-21   6.810e-21   -20.141   -20.167    -0.026     (0)  
-   H[14C][18O]2O-   7.229e-21   6.810e-21   -20.141   -20.167    -0.026     (0)  
    H[14C]O[18O]2-   7.229e-21   6.810e-21   -20.141   -20.167    -0.026     (0)  
+   H[14C][18O]2O-   7.229e-21   6.810e-21   -20.141   -20.167    -0.026     (0)  
+   H[14C][18O]O[18O]-   7.229e-21   6.810e-21   -20.141   -20.167    -0.026     (0)  
 [18O](-2)     1.109e-01
    H2[18O]         1.108e-01   1.991e-03    -0.955    -2.701    -1.746     (0)  
    CO[18O]         1.004e-05   1.005e-05    -4.998    -4.998     0.000     (0)  
    HCO2[18O]-      3.896e-06   3.670e-06    -5.409    -5.435    -0.026     (0)  
-   HC[18O]O2-      3.896e-06   3.670e-06    -5.409    -5.435    -0.026     (0)  
    HCO[18O]O-      3.896e-06   3.670e-06    -5.409    -5.435    -0.026     (0)  
-[18O](0)      1.356e-17
-   O[18O]          1.354e-17   1.355e-17   -16.868   -16.868     0.000     (0)  
-   [18O]2          1.351e-20   1.351e-20   -19.869   -19.869     0.000     (0)  
+   HC[18O]O2-      3.896e-06   3.670e-06    -5.409    -5.435    -0.026     (0)  
+[18O](0)      0.000e+00
+   O[18O]          0.000e+00   0.000e+00   -63.219   -63.219     0.000     (0)  
+   [18O]2          0.000e+00   0.000e+00   -66.220   -66.220     0.000     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
   [13C][18O]2(g)   -8.48     -9.98   -1.50  [13C][18O]2
-  [13C]H4(g)     -120.55   -123.41   -2.86  [13C]H4
+  [13C]H4(g)      -27.85    -30.71   -2.86  [13C]H4
   [13C]O2(g)       -3.11     -4.58   -1.47  [13C]O2
   [13C]O[18O](g)   -5.49     -7.28   -1.79  [13C]O[18O]
   [14C][18O]2(g)  -18.55    -20.06   -1.50  [14C][18O]2
-  [14C]H4(g)     -130.63   -133.49   -2.86  [14C]H4
+  [14C]H4(g)      -37.93    -40.79   -2.86  [14C]H4
   [14C]O2(g)      -13.19    -14.66   -1.47  [14C]O2
   [14C]O[18O](g)  -15.57    -17.36   -1.79  [14C]O[18O]
-  [18O]2(g)       -17.58    -19.87   -2.29  [18O]2
+  [18O]2(g)       -63.93    -66.22   -2.29  [18O]2
   C[18O]2(g)       -6.51     -8.02   -1.50  C[18O]2
   Ca[13C][18O]3(s) -11.48     -3.32    8.16  Ca[13C][18O]3
   Ca[13C]O2[18O](s)  -5.63      2.08    7.71  Ca[13C]O2[18O]
@@ -763,14 +765,14 @@ O(0)          6.812e-15
   CaCO2[18O](s)    -3.67      4.04    7.71  CaCO2[18O]
   CaCO[18O]2(s)    -6.36      1.34    7.70  CaCO[18O]2
   Calcite          -1.46     -9.94   -8.48  CaCO3
-  CH4(g)         -118.59   -121.45   -2.86  CH4
+  CH4(g)          -25.89    -28.75   -2.86  CH4
   CO2(g)           -1.15     -2.62   -1.47  CO2
   CO[18O](g)       -3.53     -5.32   -1.79  CO[18O]
-  H2(g)           -35.81    -38.96   -3.15  H2
+  H2(g)           -12.63    -15.78   -3.15  H2
   H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
   H2O(g)           -1.51     -0.00    1.51  H2O
-  O2(g)           -11.58    -14.47   -2.89  O2
-  O[18O](g)       -14.28    -17.17   -2.89  O[18O]
+  O2(g)           -57.93    -60.82   -2.89  O2
+  O[18O](g)       -60.63    -63.52   -2.89  O[18O]
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -874,12 +876,12 @@ Calcite                                     0.00e+00
 
 Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
 Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
-Alpha 18O O2(aq)/H2O(l)                           1   -2.2328e-09             0
+Alpha 18O O2(aq)/H2O(l)                           1   -2.2373e-09             0
 Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1   -2.2204e-12             0
+Alpha 18O HCO3-/H2O(l)                            1   -2.5535e-12             0
 Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
 Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1   -2.4686e-09             0
+Alpha 18O CO3-2/H2O(l)                            1   -1.9934e-09             0
 Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
 Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
 
@@ -896,44 +898,44 @@ Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.503      Charge balance
-                                       pe  =  11.530      Adjusted to redox equilibrium
+                                       pe  =  11.499      Adjusted to redox equilibrium
                         Activity of water  =   0.998
                  Ionic strength (mol/kgw)  =   4.428e-03
                        Mass of water (kg)  =   9.971e-01
                  Total alkalinity (eq/kg)  =   3.009e-03
                        Total CO2 (mol/kg)  =   4.904e-03
-                         Temperature (�C)  =  25.00
-                  Electrical balance (eq)  =   3.478e-13
+                         Temperature (°C)  =  25.00
+                  Electrical balance (eq)  =   1.766e-13
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
-                               Iterations  =   4
+                               Iterations  =  17
                                   Total H  = 1.110126e+02
                                   Total O  = 5.540714e+01
 
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm�/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
    H3O+            3.351e-07   3.139e-07    -6.475    -6.503    -0.028      0.00
    OH-             3.415e-08   3.176e-08    -7.467    -7.498    -0.032     (0)  
    H2O             5.556e+01   9.980e-01     1.745    -0.001     0.000     18.07
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -122.581  -122.581     0.000     (0)  
+   CH4             0.000e+00   0.000e+00  -122.333  -122.333     0.000     (0)  
 C(4)          4.904e-03
    HCO3-           2.915e-03   2.713e-03    -2.535    -2.567    -0.031     (0)  
    CO2             1.921e-03   1.923e-03    -2.716    -2.716     0.000     (0)  
    CaHCO3+         4.102e-05   3.825e-05    -4.387    -4.417    -0.030     (0)  
    CO[18O]         7.989e-06   7.997e-06    -5.097    -5.097     0.000     (0)  
    HCO2[18O]-      5.816e-06   5.413e-06    -5.235    -5.267    -0.031     (0)  
-   HC[18O]O2-      5.816e-06   5.413e-06    -5.235    -5.267    -0.031     (0)  
    HCO[18O]O-      5.816e-06   5.413e-06    -5.235    -5.267    -0.031     (0)  
+   HC[18O]O2-      5.816e-06   5.413e-06    -5.235    -5.267    -0.031     (0)  
    CaCO3           7.501e-07   7.509e-07    -6.125    -6.124     0.000     (0)  
    CO3-2           5.390e-07   4.046e-07    -6.268    -6.393    -0.125     (0)  
    CaHCO2[18O]+    8.184e-08   7.632e-08    -7.087    -7.117    -0.030     (0)  
    CaHCO[18O]O+    8.184e-08   7.632e-08    -7.087    -7.117    -0.030     (0)  
    CaHC[18O]O2+    8.184e-08   7.632e-08    -7.087    -7.117    -0.030     (0)  
-   HC[18O]2O-      1.160e-08   1.080e-08    -7.935    -7.967    -0.031     (0)  
    HCO[18O]2-      1.160e-08   1.080e-08    -7.935    -7.967    -0.031     (0)  
+   HC[18O]2O-      1.160e-08   1.080e-08    -7.935    -7.967    -0.031     (0)  
    HC[18O]O[18O]-   1.160e-08   1.080e-08    -7.935    -7.967    -0.031     (0)  
    C[18O]2         8.305e-09   8.314e-09    -8.081    -8.080     0.000     (0)  
 Ca            1.504e-03
@@ -942,76 +944,76 @@ Ca            1.504e-03
    CaCO3           7.501e-07   7.509e-07    -6.125    -6.124     0.000     (0)  
    CaH[13C]O3+     4.525e-07   4.219e-07    -6.344    -6.375    -0.030     (0)  
    CaHCO2[18O]+    8.184e-08   7.632e-08    -7.087    -7.117    -0.030     (0)  
-   CaHC[18O]O2+    8.184e-08   7.632e-08    -7.087    -7.117    -0.030     (0)  
    CaHCO[18O]O+    8.184e-08   7.632e-08    -7.087    -7.117    -0.030     (0)  
+   CaHC[18O]O2+    8.184e-08   7.632e-08    -7.087    -7.117    -0.030     (0)  
    Ca[13C]O3       8.262e-09   8.270e-09    -8.083    -8.082     0.000     (0)  
    CaCO2[18O]      4.490e-09   4.494e-09    -8.348    -8.347     0.000     (0)  
-H(0)          1.220e-39
-   H2              6.100e-40   6.106e-40   -39.215   -39.214     0.000     (0)  
-O(0)          2.234e-14
-   O2              1.112e-14   1.114e-14   -13.954   -13.953     0.000     (0)  
-   O[18O]          4.439e-17   4.443e-17   -16.353   -16.352     0.000     (0)  
+H(0)          1.407e-39
+   H2              7.037e-40   7.044e-40   -39.153   -39.152     0.000     (0)  
+O(0)          1.679e-14
+   O2              8.360e-15   8.369e-15   -14.078   -14.077     0.000     (0)  
+   O[18O]          3.336e-17   3.339e-17   -16.477   -16.476     0.000     (0)  
 [13C](-4)     0.000e+00
-   [13C]H4         0.000e+00   0.000e+00  -124.542  -124.542     0.000     (0)  
+   [13C]H4         0.000e+00   0.000e+00  -124.294  -124.294     0.000     (0)  
 [13C](4)      5.391e-05
    H[13C]O3-       3.215e-05   2.993e-05    -4.493    -4.524    -0.031     (0)  
    [13C]O2         2.101e-05   2.103e-05    -4.678    -4.677     0.000     (0)  
    CaH[13C]O3+     4.525e-07   4.219e-07    -6.344    -6.375    -0.030     (0)  
    [13C]O[18O]     8.736e-08   8.745e-08    -7.059    -7.058     0.000     (0)  
    H[13C]O2[18O]-   6.415e-08   5.971e-08    -7.193    -7.224    -0.031     (0)  
-   H[13C][18O]O2-   6.415e-08   5.971e-08    -7.193    -7.224    -0.031     (0)  
    H[13C]O[18O]O-   6.415e-08   5.971e-08    -7.193    -7.224    -0.031     (0)  
+   H[13C][18O]O2-   6.415e-08   5.971e-08    -7.193    -7.224    -0.031     (0)  
    Ca[13C]O3       8.262e-09   8.270e-09    -8.083    -8.082     0.000     (0)  
    [13C]O3-2       5.937e-09   4.456e-09    -8.226    -8.351    -0.125     (0)  
+   CaH[13C]O2[18O]+   9.027e-10   8.418e-10    -9.044    -9.075    -0.030     (0)  
    CaH[13C]O[18O]O+   9.027e-10   8.418e-10    -9.044    -9.075    -0.030     (0)  
    CaH[13C][18O]O2+   9.027e-10   8.418e-10    -9.044    -9.075    -0.030     (0)  
-   CaH[13C]O2[18O]+   9.027e-10   8.418e-10    -9.044    -9.075    -0.030     (0)  
    H[13C]O[18O]2-   1.280e-10   1.191e-10    -9.893    -9.924    -0.031     (0)  
    H[13C][18O]2O-   1.280e-10   1.191e-10    -9.893    -9.924    -0.031     (0)  
    H[13C][18O]O[18O]-   1.280e-10   1.191e-10    -9.893    -9.924    -0.031     (0)  
    [13C][18O]2     9.082e-11   9.091e-11   -10.042   -10.041     0.000     (0)  
 [14C](-4)     0.000e+00
-   [14C]H4         0.000e+00   0.000e+00  -134.668  -134.667     0.000     (0)  
+   [14C]H4         0.000e+00   0.000e+00  -134.420  -134.419     0.000     (0)  
 [14C](4)      4.061e-15
    H[14C]O3-       2.430e-15   2.262e-15   -14.614   -14.645    -0.031     (0)  
    [14C]O2         1.574e-15   1.576e-15   -14.803   -14.802     0.000     (0)  
    CaH[14C]O3+     3.420e-17   3.189e-17   -16.466   -16.496    -0.030     (0)  
    [14C]O[18O]     6.547e-18   6.553e-18   -17.184   -17.184     0.000     (0)  
-   H[14C]O[18O]O-   4.849e-18   4.513e-18   -17.314   -17.346    -0.031     (0)  
    H[14C]O2[18O]-   4.849e-18   4.513e-18   -17.314   -17.346    -0.031     (0)  
+   H[14C]O[18O]O-   4.849e-18   4.513e-18   -17.314   -17.346    -0.031     (0)  
    H[14C][18O]O2-   4.849e-18   4.513e-18   -17.314   -17.346    -0.031     (0)  
    Ca[14C]O3       6.236e-19   6.242e-19   -18.205   -18.205     0.000     (0)  
    [14C]O3-2       4.481e-19   3.364e-19   -18.349   -18.473    -0.125     (0)  
    CaH[14C]O2[18O]+   6.824e-20   6.363e-20   -19.166   -19.196    -0.030     (0)  
-   CaH[14C][18O]O2+   6.824e-20   6.363e-20   -19.166   -19.196    -0.030     (0)  
    CaH[14C]O[18O]O+   6.824e-20   6.363e-20   -19.166   -19.196    -0.030     (0)  
+   CaH[14C][18O]O2+   6.824e-20   6.363e-20   -19.166   -19.196    -0.030     (0)  
    H[14C]O[18O]2-   9.674e-21   9.005e-21   -20.014   -20.046    -0.031     (0)  
-   H[14C][18O]O[18O]-   9.674e-21   9.005e-21   -20.014   -20.046    -0.031     (0)  
    H[14C][18O]2O-   9.674e-21   9.005e-21   -20.014   -20.046    -0.031     (0)  
+   H[14C][18O]O[18O]-   9.674e-21   9.005e-21   -20.014   -20.046    -0.031     (0)  
    [14C][18O]2     6.806e-21   6.813e-21   -20.167   -20.167     0.000     (0)  
 [18O](-2)     1.109e-01
    H2[18O]         1.108e-01   1.991e-03    -0.955    -2.701    -1.746     (0)  
    CO[18O]         7.989e-06   7.997e-06    -5.097    -5.097     0.000     (0)  
-   HC[18O]O2-      5.816e-06   5.413e-06    -5.235    -5.267    -0.031     (0)  
-   HCO[18O]O-      5.816e-06   5.413e-06    -5.235    -5.267    -0.031     (0)  
    HCO2[18O]-      5.816e-06   5.413e-06    -5.235    -5.267    -0.031     (0)  
-[18O](0)      4.448e-17
-   O[18O]          4.439e-17   4.443e-17   -16.353   -16.352     0.000     (0)  
-   [18O]2          4.428e-20   4.433e-20   -19.354   -19.353     0.000     (0)  
+   HCO[18O]O-      5.816e-06   5.413e-06    -5.235    -5.267    -0.031     (0)  
+   HC[18O]O2-      5.816e-06   5.413e-06    -5.235    -5.267    -0.031     (0)  
+[18O](0)      3.343e-17
+   O[18O]          3.336e-17   3.339e-17   -16.477   -16.476     0.000     (0)  
+   [18O]2          3.328e-20   3.331e-20   -19.478   -19.477     0.000     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
   [13C][18O]2(g)   -8.57    -10.08   -1.50  [13C][18O]2
-  [13C]H4(g)     -121.68   -124.54   -2.86  [13C]H4
+  [13C]H4(g)     -121.43   -124.29   -2.86  [13C]H4
   [13C]O2(g)       -3.21     -4.68   -1.47  [13C]O2
   [13C]O[18O](g)   -5.59     -7.38   -1.79  [13C]O[18O]
   [14C][18O]2(g)  -18.70    -20.20   -1.50  [14C][18O]2
-  [14C]H4(g)     -131.81   -134.67   -2.86  [14C]H4
+  [14C]H4(g)     -131.56   -134.42   -2.86  [14C]H4
   [14C]O2(g)      -13.33    -14.80   -1.47  [14C]O2
   [14C]O[18O](g)  -15.72    -17.50   -1.79  [14C]O[18O]
-  [18O]2(g)       -17.06    -19.35   -2.29  [18O]2
+  [18O]2(g)       -17.19    -19.48   -2.29  [18O]2
   C[18O]2(g)       -6.61     -8.12   -1.50  C[18O]2
   Ca[13C][18O]3(s) -10.89     -2.73    8.16  Ca[13C][18O]3
   Ca[13C]O2[18O](s)  -5.04      2.67    7.71  Ca[13C]O2[18O]
@@ -1025,14 +1027,14 @@ O(0)          2.234e-14
   CaCO2[18O](s)    -3.08      4.63    7.71  CaCO2[18O]
   CaCO[18O]2(s)    -5.77      1.93    7.70  CaCO[18O]2
   Calcite          -0.87     -9.35   -8.48  CaCO3
-  CH4(g)         -119.72   -122.58   -2.86  CH4
+  CH4(g)         -119.47   -122.33   -2.86  CH4
   CO2(g)           -1.25     -2.72   -1.47  CO2
   CO[18O](g)       -3.63     -5.42   -1.79  CO[18O]
-  H2(g)           -36.06    -39.21   -3.15  H2
+  H2(g)           -36.00    -39.15   -3.15  H2
   H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
   H2O(g)           -1.51     -0.00    1.51  H2O
-  O2(g)           -11.06    -13.95   -2.89  O2
-  O[18O](g)       -13.76    -16.65   -2.89  O[18O]
+  O2(g)           -11.18    -14.08   -2.89  O2
+  O[18O](g)       -13.89    -16.78   -2.89  O[18O]
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -1136,12 +1138,12 @@ Calcite                                     0.00e+00
 
 Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
 Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
-Alpha 18O O2(aq)/H2O(l)                           1   -2.2736e-09             0
+Alpha 18O O2(aq)/H2O(l)                           1   -2.2771e-09             0
 Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1    1.5543e-12             0
+Alpha 18O HCO3-/H2O(l)                            1   -1.9984e-12             0
 Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
 Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1   -1.9482e-09             0
+Alpha 18O CO3-2/H2O(l)                            1   -2.0204e-09             0
 Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
 Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
 
@@ -1158,14 +1160,14 @@ Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.750      Charge balance
-                                       pe  =  11.307      Adjusted to redox equilibrium
+                                       pe  =  11.241      Adjusted to redox equilibrium
                         Activity of water  =   0.998
                  Ionic strength (mol/kgw)  =   5.871e-03
                        Mass of water (kg)  =   9.971e-01
                  Total alkalinity (eq/kg)  =   4.012e-03
                        Total CO2 (mol/kg)  =   5.400e-03
-                         Temperature (�C)  =  25.00
-                  Electrical balance (eq)  =   3.536e-13
+                         Temperature (°C)  =  25.00
+                  Electrical balance (eq)  =   1.824e-13
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
                                Iterations  =   4
                                   Total H  = 1.110126e+02
@@ -1174,28 +1176,28 @@ Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm�/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
    H3O+            1.914e-07   1.778e-07    -6.718    -6.750    -0.032      0.00
    OH-             6.090e-08   5.607e-08    -7.215    -7.251    -0.036     (0)  
    H2O             5.556e+01   9.980e-01     1.745    -0.001     0.000     18.07
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -122.902  -122.902     0.001     (0)  
+   CH4             0.000e+00   0.000e+00  -122.370  -122.369     0.001     (0)  
 C(4)          5.400e-03
    HCO3-           3.868e-03   3.565e-03    -2.413    -2.448    -0.035     (0)  
    CO2             1.430e-03   1.432e-03    -2.845    -2.844     0.001     (0)  
    CaHCO3+         6.931e-05   6.403e-05    -4.159    -4.194    -0.034     (0)  
    HCO2[18O]-      7.717e-06   7.113e-06    -5.113    -5.148    -0.035     (0)  
-   HC[18O]O2-      7.717e-06   7.113e-06    -5.113    -5.148    -0.035     (0)  
    HCO[18O]O-      7.717e-06   7.113e-06    -5.113    -5.148    -0.035     (0)  
+   HC[18O]O2-      7.717e-06   7.113e-06    -5.113    -5.148    -0.035     (0)  
    CO[18O]         5.945e-06   5.953e-06    -5.226    -5.225     0.001     (0)  
    CaCO3           2.216e-06   2.219e-06    -5.654    -5.654     0.001     (0)  
    CO3-2           1.300e-06   9.385e-07    -5.886    -6.028    -0.142     (0)  
    CaHCO2[18O]+    1.383e-07   1.277e-07    -6.859    -6.894    -0.034     (0)  
-   CaHC[18O]O2+    1.383e-07   1.277e-07    -6.859    -6.894    -0.034     (0)  
    CaHCO[18O]O+    1.383e-07   1.277e-07    -6.859    -6.894    -0.034     (0)  
-   HC[18O]2O-      1.540e-08   1.419e-08    -7.813    -7.848    -0.035     (0)  
+   CaHC[18O]O2+    1.383e-07   1.277e-07    -6.859    -6.894    -0.034     (0)  
    HCO[18O]2-      1.540e-08   1.419e-08    -7.813    -7.848    -0.035     (0)  
+   HC[18O]2O-      1.540e-08   1.419e-08    -7.813    -7.848    -0.035     (0)  
    HC[18O]O[18O]-   1.540e-08   1.419e-08    -7.813    -7.848    -0.035     (0)  
    CaCO2[18O]      1.326e-08   1.328e-08    -7.877    -7.877     0.001     (0)  
    CO2[18O]-2      7.783e-09   5.618e-09    -8.109    -8.250    -0.142     (0)  
@@ -1206,30 +1208,30 @@ Ca            2.006e-03
    CaCO3           2.216e-06   2.219e-06    -5.654    -5.654     0.001     (0)  
    CaH[13C]O3+     7.650e-07   7.067e-07    -6.116    -6.151    -0.034     (0)  
    CaHCO2[18O]+    1.383e-07   1.277e-07    -6.859    -6.894    -0.034     (0)  
-   CaHC[18O]O2+    1.383e-07   1.277e-07    -6.859    -6.894    -0.034     (0)  
    CaHCO[18O]O+    1.383e-07   1.277e-07    -6.859    -6.894    -0.034     (0)  
+   CaHC[18O]O2+    1.383e-07   1.277e-07    -6.859    -6.894    -0.034     (0)  
    Ca[13C]O3       2.442e-08   2.445e-08    -7.612    -7.612     0.001     (0)  
    CaCO2[18O]      1.326e-08   1.328e-08    -7.877    -7.877     0.001     (0)  
-H(0)          1.092e-39
-   H2              5.458e-40   5.466e-40   -39.263   -39.262     0.001     (0)  
-O(0)          2.787e-14
-   O2              1.388e-14   1.390e-14   -13.858   -13.857     0.001     (0)  
-   O[18O]          5.539e-17   5.546e-17   -16.257   -16.256     0.001     (0)  
+H(0)          1.483e-39
+   H2              7.415e-40   7.425e-40   -39.130   -39.129     0.001     (0)  
+O(0)          1.510e-14
+   O2              7.521e-15   7.531e-15   -14.124   -14.123     0.001     (0)  
+   O[18O]          3.001e-17   3.005e-17   -16.523   -16.522     0.001     (0)  
 [13C](-4)     0.000e+00
-   [13C]H4         0.000e+00   0.000e+00  -124.863  -124.862     0.001     (0)  
+   [13C]H4         0.000e+00   0.000e+00  -124.331  -124.330     0.001     (0)  
 [13C](4)      5.947e-05
    H[13C]O3-       4.269e-05   3.935e-05    -4.370    -4.405    -0.035     (0)  
    [13C]O2         1.564e-05   1.566e-05    -4.806    -4.805     0.001     (0)  
    CaH[13C]O3+     7.650e-07   7.067e-07    -6.116    -6.151    -0.034     (0)  
    H[13C]O2[18O]-   8.518e-08   7.851e-08    -7.070    -7.105    -0.035     (0)  
-   H[13C][18O]O2-   8.518e-08   7.851e-08    -7.070    -7.105    -0.035     (0)  
    H[13C]O[18O]O-   8.518e-08   7.851e-08    -7.070    -7.105    -0.035     (0)  
+   H[13C][18O]O2-   8.518e-08   7.851e-08    -7.070    -7.105    -0.035     (0)  
    [13C]O[18O]     6.505e-08   6.514e-08    -7.187    -7.186     0.001     (0)  
    Ca[13C]O3       2.442e-08   2.445e-08    -7.612    -7.612     0.001     (0)  
    [13C]O3-2       1.433e-08   1.034e-08    -7.844    -7.985    -0.142     (0)  
-   CaH[13C][18O]O2+   1.526e-09   1.410e-09    -8.816    -8.851    -0.034     (0)  
    CaH[13C]O2[18O]+   1.526e-09   1.410e-09    -8.816    -8.851    -0.034     (0)  
    CaH[13C]O[18O]O+   1.526e-09   1.410e-09    -8.816    -8.851    -0.034     (0)  
+   CaH[13C][18O]O2+   1.526e-09   1.410e-09    -8.816    -8.851    -0.034     (0)  
    H[13C]O[18O]2-   1.699e-10   1.566e-10    -9.770    -9.805    -0.035     (0)  
    H[13C][18O]2O-   1.699e-10   1.566e-10    -9.770    -9.805    -0.035     (0)  
    H[13C][18O]O[18O]-   1.699e-10   1.566e-10    -9.770    -9.805    -0.035     (0)  
@@ -1237,52 +1239,52 @@ O(0)          2.787e-14
    [13C]O2[18O]-2   8.578e-11   6.191e-11   -10.067   -10.208    -0.142     (0)  
    [13C][18O]2     6.763e-11   6.772e-11   -10.170   -10.169     0.001     (0)  
 [14C](-4)     0.000e+00
-   [14C]H4         0.000e+00   0.000e+00  -135.031  -135.031     0.001     (0)  
+   [14C]H4         0.000e+00   0.000e+00  -134.499  -134.499     0.001     (0)  
 [14C](4)      4.061e-15
    H[14C]O3-       2.922e-15   2.694e-15   -14.534   -14.570    -0.035     (0)  
    [14C]O2         1.062e-15   1.063e-15   -14.974   -14.973     0.001     (0)  
    CaH[14C]O3+     5.236e-17   4.837e-17   -16.281   -16.315    -0.034     (0)  
-   H[14C][18O]O2-   5.831e-18   5.374e-18   -17.234   -17.270    -0.035     (0)  
-   H[14C]O[18O]O-   5.831e-18   5.374e-18   -17.234   -17.270    -0.035     (0)  
    H[14C]O2[18O]-   5.831e-18   5.374e-18   -17.234   -17.270    -0.035     (0)  
+   H[14C]O[18O]O-   5.831e-18   5.374e-18   -17.234   -17.270    -0.035     (0)  
+   H[14C][18O]O2-   5.831e-18   5.374e-18   -17.234   -17.270    -0.035     (0)  
    [14C]O[18O]     4.414e-18   4.420e-18   -17.355   -17.355     0.001     (0)  
    Ca[14C]O3       1.669e-18   1.671e-18   -17.777   -17.777     0.001     (0)  
    [14C]O3-2       9.796e-19   7.070e-19   -18.009   -18.151    -0.142     (0)  
    CaH[14C]O2[18O]+   1.045e-19   9.651e-20   -18.981   -19.015    -0.034     (0)  
-   CaH[14C][18O]O2+   1.045e-19   9.651e-20   -18.981   -19.015    -0.034     (0)  
    CaH[14C]O[18O]O+   1.045e-19   9.651e-20   -18.981   -19.015    -0.034     (0)  
-   H[14C][18O]O[18O]-   1.163e-20   1.072e-20   -19.934   -19.970    -0.035     (0)  
-   H[14C][18O]2O-   1.163e-20   1.072e-20   -19.934   -19.970    -0.035     (0)  
+   CaH[14C][18O]O2+   1.045e-19   9.651e-20   -18.981   -19.015    -0.034     (0)  
    H[14C]O[18O]2-   1.163e-20   1.072e-20   -19.934   -19.970    -0.035     (0)  
+   H[14C][18O]2O-   1.163e-20   1.072e-20   -19.934   -19.970    -0.035     (0)  
+   H[14C][18O]O[18O]-   1.163e-20   1.072e-20   -19.934   -19.970    -0.035     (0)  
    Ca[14C]O2[18O]   9.991e-21   1.000e-20   -20.000   -20.000     0.001     (0)  
    [14C]O2[18O]-2   5.863e-21   4.232e-21   -20.232   -20.373    -0.142     (0)  
    [14C][18O]2     4.589e-21   4.595e-21   -20.338   -20.338     0.001     (0)  
 [18O](-2)     1.109e-01
    H2[18O]         1.108e-01   1.991e-03    -0.955    -2.701    -1.746     (0)  
    HCO2[18O]-      7.717e-06   7.113e-06    -5.113    -5.148    -0.035     (0)  
-   HC[18O]O2-      7.717e-06   7.113e-06    -5.113    -5.148    -0.035     (0)  
    HCO[18O]O-      7.717e-06   7.113e-06    -5.113    -5.148    -0.035     (0)  
+   HC[18O]O2-      7.717e-06   7.113e-06    -5.113    -5.148    -0.035     (0)  
    CO[18O]         5.945e-06   5.953e-06    -5.226    -5.225     0.001     (0)  
    CaHCO2[18O]+    1.383e-07   1.277e-07    -6.859    -6.894    -0.034     (0)  
    CaHCO[18O]O+    1.383e-07   1.277e-07    -6.859    -6.894    -0.034     (0)  
    CaHC[18O]O2+    1.383e-07   1.277e-07    -6.859    -6.894    -0.034     (0)  
-[18O](0)      5.550e-17
-   O[18O]          5.539e-17   5.546e-17   -16.257   -16.256     0.001     (0)  
-   [18O]2          5.525e-20   5.533e-20   -19.258   -19.257     0.001     (0)  
+[18O](0)      3.007e-17
+   O[18O]          3.001e-17   3.005e-17   -16.523   -16.522     0.001     (0)  
+   [18O]2          2.994e-20   2.998e-20   -19.524   -19.523     0.001     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
   [13C][18O]2(g)   -8.70    -10.21   -1.50  [13C][18O]2
-  [13C]H4(g)     -122.00   -124.86   -2.86  [13C]H4
+  [13C]H4(g)     -121.47   -124.33   -2.86  [13C]H4
   [13C]O2(g)       -3.34     -4.81   -1.47  [13C]O2
   [13C]O[18O](g)   -5.72     -7.51   -1.79  [13C]O[18O]
   [14C][18O]2(g)  -18.87    -20.37   -1.50  [14C][18O]2
-  [14C]H4(g)     -132.17   -135.03   -2.86  [14C]H4
+  [14C]H4(g)     -131.64   -134.50   -2.86  [14C]H4
   [14C]O2(g)      -13.50    -14.97   -1.47  [14C]O2
   [14C]O[18O](g)  -15.89    -17.67   -1.79  [14C]O[18O]
-  [18O]2(g)       -16.97    -19.26   -2.29  [18O]2
+  [18O]2(g)       -17.23    -19.52   -2.29  [18O]2
   C[18O]2(g)       -6.74     -8.24   -1.50  C[18O]2
   Ca[13C][18O]3(s) -10.42     -2.26    8.16  Ca[13C][18O]3
   Ca[13C]O2[18O](s)  -4.57      3.14    7.71  Ca[13C]O2[18O]
@@ -1296,14 +1298,14 @@ O(0)          2.787e-14
   CaCO2[18O](s)    -2.61      5.10    7.71  CaCO2[18O]
   CaCO[18O]2(s)    -5.30      2.40    7.70  CaCO[18O]2
   Calcite          -0.40     -8.88   -8.48  CaCO3
-  CH4(g)         -120.04   -122.90   -2.86  CH4
+  CH4(g)         -119.51   -122.37   -2.86  CH4
   CO2(g)           -1.38     -2.84   -1.47  CO2
   CO[18O](g)       -3.76     -5.54   -1.79  CO[18O]
-  H2(g)           -36.11    -39.26   -3.15  H2
+  H2(g)           -35.98    -39.13   -3.15  H2
   H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
   H2O(g)           -1.51     -0.00    1.51  H2O
-  O2(g)           -10.96    -13.86   -2.89  O2
-  O[18O](g)       -13.66    -16.56   -2.89  O[18O]
+  O2(g)           -11.23    -14.12   -2.89  O2
+  O[18O](g)       -13.93    -16.82   -2.89  O[18O]
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -1364,43 +1366,43 @@ Calcite added:             0
 
 Solid solution                Component        Moles  Delta moles   Mole fract
 
-Calcite                                     1.05e-25
-                                Calcite     1.00e-27     0.00e+00     9.49e-03
-                          CaCO2[18O](s)     1.00e-27     0.00e+00     9.49e-03
-                          CaCO[18O]2(s)     1.00e-27     0.00e+00     9.49e-03
-                           CaC[18O]3(s)     1.00e-27     0.00e+00     9.49e-03
-                           Ca[13C]O3(s)     1.00e-27     0.00e+00     9.49e-03
-                      Ca[13C]O2[18O](s)     1.00e-27     0.00e+00     9.49e-03
-                      Ca[13C]O[18O]2(s)     1.00e-27     0.00e+00     9.49e-03
-                       Ca[13C][18O]3(s)     1.00e-27     0.00e+00     9.49e-03
-                           Ca[14C]O3(s)     1.00e-27     0.00e+00     9.49e-03
-                      Ca[14C]O2[18O](s)     1.00e-27     0.00e+00     9.49e-03
-                      Ca[14C]O[18O]2(s)     1.00e-27     0.00e+00     9.49e-03
-                       Ca[14C][18O]3(s)     9.44e-26     9.34e-26     8.96e-01
+Calcite                                     5.60e-05
+                                Calcite     5.50e-05     5.50e-05     9.83e-01
+                          CaCO2[18O](s)     3.39e-07     3.39e-07     6.05e-03
+                          CaCO[18O]2(s)     6.96e-10     6.96e-10     1.24e-05
+                           CaC[18O]3(s)     4.76e-13     4.76e-13     8.50e-09
+                           Ca[13C]O3(s)     6.09e-07     6.09e-07     1.09e-02
+                      Ca[13C]O2[18O](s)     3.75e-09     3.75e-09     6.70e-05
+                      Ca[13C]O[18O]2(s)     7.70e-12     7.70e-12     1.37e-07
+                       Ca[13C][18O]3(s)     5.27e-15     5.27e-15     9.41e-11
+                           Ca[14C]O3(s)     3.82e-17     3.82e-17     6.82e-13
+                      Ca[14C]O2[18O](s)     2.35e-19     2.35e-19     4.20e-15
+                      Ca[14C]O[18O]2(s)     4.82e-22     4.82e-22     8.62e-18
+                       Ca[14C][18O]3(s)     3.30e-25     3.29e-25     5.90e-21
 
 --------------------------------Isotope Ratios---------------------------------
 
             Isotope Ratio	       Ratio	    Input Units
 
-     R(18O)              	 1.99518e-03	        -4.9954  permil    
-     R(13C)              	 1.10280e-02	        -13.615  permil    
-     R(14C)              	 6.88807e-13	         58.578  pmc       
-     R(18O) H2O(l)       	 1.99518e-03	        -4.9969  permil    
+     R(18O)              	 1.99518e-03	        -4.9955  permil    
+     R(13C)              	 1.10276e-02	        -13.647  permil    
+     R(14C)              	 6.88762e-13	         58.574  pmc       
+     R(18O) H2O(l)       	 1.99518e-03	         -4.997  permil    
      R(18O) OH-          	 1.92121e-03	        -41.884  permil    
      R(18O) H3O+         	 2.04132e-03	         18.011  permil    
-     R(18O) O2(aq)       	 1.99518e-03	        -4.9969  permil    
-     R(13C) CO2(aq)      	 1.09480e-02	        -20.766  permil    
-     R(14C) CO2(aq)      	 6.78849e-13	         57.731  pmc       
+     R(18O) O2(aq)       	 1.99518e-03	         -4.997  permil    
+     R(13C) CO2(aq)      	 1.09487e-02	        -20.706  permil    
+     R(14C) CO2(aq)      	 6.78931e-13	         57.738  pmc       
      R(18O) CO2(aq)      	 2.07915e-03	         36.877  permil    
-     R(18O) HCO3-        	 1.99518e-03	        -4.9969  permil    
-     R(13C) HCO3-        	 1.10433e-02	        -12.247  permil    
-     R(14C) HCO3-        	 6.90712e-13	          58.74  pmc       
-     R(18O) CO3-2        	 1.99518e-03	        -4.9969  permil    
-     R(13C) CO3-2        	 1.10274e-02	        -13.664  permil    
-     R(14C) CO3-2        	 6.88731e-13	         58.571  pmc       
-     R(18O) Calcite      	 1.65715e+01	     8.2632e+06  permil    
-     R(13C) Calcite      	 1.00000e+00	          88444  permil    
-     R(14C) Calcite      	 2.43572e+01	     2.0714e+15  pmc       
+     R(18O) HCO3-        	 1.99518e-03	         -4.997  permil    
+     R(13C) HCO3-        	 1.10440e-02	        -12.187  permil    
+     R(14C) HCO3-        	 6.90796e-13	         58.747  pmc       
+     R(18O) CO3-2        	 1.99518e-03	         -4.997  permil    
+     R(13C) CO3-2        	 1.10281e-02	        -13.604  permil    
+     R(14C) CO3-2        	 6.88815e-13	         58.578  pmc       
+     R(18O) Calcite      	 2.05262e-03	         23.649  permil    
+     R(13C) Calcite      	 1.10658e-02	         -10.23  permil    
+     R(14C) Calcite      	 6.93535e-13	          58.98  pmc       
 
 --------------------------------Isotope Alphas---------------------------------
 
@@ -1410,174 +1412,174 @@ Calcite                                     1.05e-25
 
 Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
 Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
-Alpha 18O O2(aq)/H2O(l)                           1   -2.2562e-09             0
+Alpha 18O O2(aq)/H2O(l)                           1   -2.2738e-09             0
 Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1   -6.1062e-12             0
+Alpha 18O HCO3-/H2O(l)                            1    8.8818e-13             0
 Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
 Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1   -1.7646e-09             0
+Alpha 18O CO3-2/H2O(l)                            1   -1.7115e-09             0
 Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
 Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
-Alpha 18O Calcite/H2O(l)                     8305.8        9024.7        28.383
-Alpha 13C Calcite/CO2(aq)                    91.341        4514.6        10.641
-Alpha 14C Calcite/CO2(aq)                 3.588e+13         31211        21.282
+Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
+Alpha 13C Calcite/CO2(aq)                    1.0107        10.641        10.641
+Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 
 -----------------------------Solution composition------------------------------
 
 	Elements           Molality       Moles
 
-	C                 5.896e-03   5.879e-03
-	Ca                2.507e-03   2.500e-03
-	[13C]             6.502e-05   6.483e-05
-	[14C]             4.061e-15   4.049e-15
+	C                 5.841e-03   5.824e-03
+	Ca                2.451e-03   2.444e-03
+	[13C]             6.441e-05   6.422e-05
+	[14C]             4.023e-15   4.011e-15
 	[18O]             1.109e-01   1.106e-01
 
 ----------------------------Description of solution----------------------------
 
-                                       pH  =   7.022      Charge balance
-                                       pe  =  10.939      Adjusted to redox equilibrium
+                                       pH  =   6.989      Charge balance
+                                       pe  =  10.984      Adjusted to redox equilibrium
                         Activity of water  =   0.998
-                 Ionic strength (mol/kgw)  =   7.296e-03
+                 Ionic strength (mol/kgw)  =   7.138e-03
                        Mass of water (kg)  =   9.971e-01
-                 Total alkalinity (eq/kg)  =   5.015e-03
-                       Total CO2 (mol/kg)  =   5.896e-03
-                         Temperature (�C)  =  25.00
-                  Electrical balance (eq)  =   3.536e-13
+                 Total alkalinity (eq/kg)  =   4.902e-03
+                       Total CO2 (mol/kg)  =   5.841e-03
+                         Temperature (°C)  =  25.00
+                  Electrical balance (eq)  =   1.824e-13
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
-                               Iterations  =  88
+                               Iterations  =  73
                                   Total H  = 1.110126e+02
-                                  Total O  = 5.541013e+01
+                                  Total O  = 5.540996e+01
 
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm�/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
-   OH-             1.149e-07   1.049e-07    -6.940    -6.979    -0.040     (0)  
-   H3O+            1.030e-07   9.503e-08    -6.987    -7.022    -0.035      0.00
+   H3O+            1.111e-07   1.027e-07    -6.954    -6.989    -0.034      0.00
+   OH-             1.063e-07   9.713e-08    -6.973    -7.013    -0.039     (0)  
    H2O             5.556e+01   9.980e-01     1.745    -0.001     0.000     18.07
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -122.317  -122.317     0.001     (0)  
-C(4)          5.896e-03
-   HCO3-           4.808e-03   4.395e-03    -2.318    -2.357    -0.039     (0)  
-   CO2             9.416e-04   9.432e-04    -3.026    -3.025     0.001     (0)  
-   CaHCO3+         1.034e-04   9.479e-05    -3.985    -4.023    -0.038     (0)  
-   HC[18O]O2-      9.594e-06   8.769e-06    -5.018    -5.057    -0.039     (0)  
-   HCO[18O]O-      9.594e-06   8.769e-06    -5.018    -5.057    -0.039     (0)  
-   HCO2[18O]-      9.594e-06   8.769e-06    -5.018    -5.057    -0.039     (0)  
-   CaCO3           6.136e-06   6.146e-06    -5.212    -5.211     0.001     (0)  
-   CO[18O]         3.915e-06   3.922e-06    -5.407    -5.406     0.001     (0)  
-   CO3-2           3.101e-06   2.165e-06    -5.508    -5.665    -0.156     (0)  
-   CaHCO2[18O]+    2.063e-07   1.891e-07    -6.685    -6.723    -0.038     (0)  
-   CaHC[18O]O2+    2.063e-07   1.891e-07    -6.685    -6.723    -0.038     (0)  
-   CaHCO[18O]O+    2.063e-07   1.891e-07    -6.685    -6.723    -0.038     (0)  
-   CaCO2[18O]      3.673e-08   3.679e-08    -7.435    -7.434     0.001     (0)  
-   HC[18O]O[18O]-   1.914e-08   1.750e-08    -7.718    -7.757    -0.039     (0)  
-   HCO[18O]2-      1.914e-08   1.750e-08    -7.718    -7.757    -0.039     (0)  
-   HC[18O]2O-      1.914e-08   1.750e-08    -7.718    -7.757    -0.039     (0)  
-   CO2[18O]-2      1.856e-08   1.296e-08    -7.731    -7.887    -0.156     (0)  
-Ca            2.507e-03
-   Ca+2            2.396e-03   1.690e-03    -2.621    -2.772    -0.152     (0)  
-   CaHCO3+         1.034e-04   9.479e-05    -3.985    -4.023    -0.038     (0)  
-   CaCO3           6.136e-06   6.146e-06    -5.212    -5.211     0.001     (0)  
-   CaH[13C]O3+     1.142e-06   1.047e-06    -5.942    -5.980    -0.038     (0)  
-   CaHCO2[18O]+    2.063e-07   1.891e-07    -6.685    -6.723    -0.038     (0)  
-   CaHC[18O]O2+    2.063e-07   1.891e-07    -6.685    -6.723    -0.038     (0)  
-   CaHCO[18O]O+    2.063e-07   1.891e-07    -6.685    -6.723    -0.038     (0)  
-   Ca[13C]O3       6.766e-08   6.778e-08    -7.170    -7.169     0.001     (0)  
-   CaCO2[18O]      3.673e-08   3.679e-08    -7.435    -7.434     0.001     (0)  
-H(0)          1.696e-39
-   H2              8.482e-40   8.496e-40   -39.072   -39.071     0.001     (0)  
-O(0)          1.153e-14
-   O2              5.742e-15   5.752e-15   -14.241   -14.240     0.001     (0)  
-   O[18O]          2.291e-17   2.295e-17   -16.640   -16.639     0.001     (0)  
+   CH4             0.000e+00   0.000e+00  -122.385  -122.384     0.001     (0)  
+C(4)          5.841e-03
+   HCO3-           4.704e-03   4.304e-03    -2.328    -2.366    -0.039     (0)  
+   CO2             9.959e-04   9.976e-04    -3.002    -3.001     0.001     (0)  
+   CaHCO3+         9.933e-05   9.112e-05    -4.003    -4.040    -0.037     (0)  
+   HCO2[18O]-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
+   HCO[18O]O-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
+   HC[18O]O2-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
+   CaCO3           5.461e-06   5.470e-06    -5.263    -5.262     0.001     (0)  
+   CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
+   CO3-2           2.802e-06   1.963e-06    -5.553    -5.707    -0.155     (0)  
+   CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaCO2[18O]      3.269e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
+   HCO[18O]2-      1.873e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
+   HC[18O]2O-      1.873e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
+   HC[18O]O[18O]-   1.873e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
+   CO2[18O]-2      1.677e-08   1.175e-08    -7.776    -7.930    -0.155     (0)  
+Ca            2.451e-03
+   Ca+2            2.345e-03   1.659e-03    -2.630    -2.780    -0.150     (0)  
+   CaHCO3+         9.933e-05   9.112e-05    -4.003    -4.040    -0.037     (0)  
+   CaCO3           5.461e-06   5.470e-06    -5.263    -5.262     0.001     (0)  
+   CaH[13C]O3+     1.097e-06   1.006e-06    -5.960    -5.997    -0.037     (0)  
+   CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   Ca[13C]O3       6.023e-08   6.033e-08    -7.220    -7.219     0.001     (0)  
+   CaCO2[18O]      3.269e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
+H(0)          1.609e-39
+   H2              8.044e-40   8.057e-40   -39.095   -39.094     0.001     (0)  
+O(0)          1.282e-14
+   O2              6.385e-15   6.396e-15   -14.195   -14.194     0.001     (0)  
+   O[18O]          2.548e-17   2.552e-17   -16.594   -16.593     0.001     (0)  
 [13C](-4)     0.000e+00
-   [13C]H4         0.000e+00   0.000e+00  -124.278  -124.277     0.001     (0)  
-[13C](4)      6.502e-05
-   H[13C]O3-       5.310e-05   4.854e-05    -4.275    -4.314    -0.039     (0)  
-   [13C]O2         1.031e-05   1.033e-05    -4.987    -4.986     0.001     (0)  
-   CaH[13C]O3+     1.142e-06   1.047e-06    -5.942    -5.980    -0.038     (0)  
-   H[13C][18O]O2-   1.059e-07   9.684e-08    -6.975    -7.014    -0.039     (0)  
-   H[13C]O[18O]O-   1.059e-07   9.684e-08    -6.975    -7.014    -0.039     (0)  
-   H[13C]O2[18O]-   1.059e-07   9.684e-08    -6.975    -7.014    -0.039     (0)  
-   Ca[13C]O3       6.766e-08   6.778e-08    -7.170    -7.169     0.001     (0)  
-   [13C]O[18O]     4.287e-08   4.294e-08    -7.368    -7.367     0.001     (0)  
-   [13C]O3-2       3.420e-08   2.388e-08    -7.466    -7.622    -0.156     (0)  
-   CaH[13C][18O]O2+   2.279e-09   2.088e-09    -8.642    -8.680    -0.038     (0)  
-   CaH[13C]O2[18O]+   2.279e-09   2.088e-09    -8.642    -8.680    -0.038     (0)  
-   CaH[13C]O[18O]O+   2.279e-09   2.088e-09    -8.642    -8.680    -0.038     (0)  
-   Ca[13C]O2[18O]   4.050e-10   4.057e-10    -9.393    -9.392     0.001     (0)  
-   H[13C][18O]O[18O]-   2.114e-10   1.932e-10    -9.675    -9.714    -0.039     (0)  
-   H[13C][18O]2O-   2.114e-10   1.932e-10    -9.675    -9.714    -0.039     (0)  
-   H[13C]O[18O]2-   2.114e-10   1.932e-10    -9.675    -9.714    -0.039     (0)  
-   [13C]O2[18O]-2   2.047e-10   1.429e-10    -9.689    -9.845    -0.156     (0)  
+   [13C]H4         0.000e+00   0.000e+00  -124.346  -124.345     0.001     (0)  
+[13C](4)      6.441e-05
+   H[13C]O3-       5.195e-05   4.753e-05    -4.284    -4.323    -0.039     (0)  
+   [13C]O2         1.090e-05   1.092e-05    -4.962    -4.962     0.001     (0)  
+   CaH[13C]O3+     1.097e-06   1.006e-06    -5.960    -5.997    -0.037     (0)  
+   H[13C]O2[18O]-   1.037e-07   9.483e-08    -6.984    -7.023    -0.039     (0)  
+   H[13C]O[18O]O-   1.037e-07   9.483e-08    -6.984    -7.023    -0.039     (0)  
+   H[13C][18O]O2-   1.037e-07   9.483e-08    -6.984    -7.023    -0.039     (0)  
+   Ca[13C]O3       6.023e-08   6.033e-08    -7.220    -7.219     0.001     (0)  
+   [13C]O[18O]     4.534e-08   4.542e-08    -7.343    -7.343     0.001     (0)  
+   [13C]O3-2       3.090e-08   2.164e-08    -7.510    -7.665    -0.155     (0)  
+   CaH[13C]O2[18O]+   2.189e-09   2.008e-09    -8.660    -8.697    -0.037     (0)  
+   CaH[13C]O[18O]O+   2.189e-09   2.008e-09    -8.660    -8.697    -0.037     (0)  
+   CaH[13C][18O]O2+   2.189e-09   2.008e-09    -8.660    -8.697    -0.037     (0)  
+   Ca[13C]O2[18O]   3.605e-10   3.611e-10    -9.443    -9.442     0.001     (0)  
+   H[13C]O[18O]2-   2.068e-10   1.892e-10    -9.684    -9.723    -0.039     (0)  
+   H[13C][18O]2O-   2.068e-10   1.892e-10    -9.684    -9.723    -0.039     (0)  
+   H[13C][18O]O[18O]-   2.068e-10   1.892e-10    -9.684    -9.723    -0.039     (0)  
+   [13C]O2[18O]-2   1.849e-10   1.295e-10    -9.733    -9.888    -0.155     (0)  
 [14C](-4)     0.000e+00
-   [14C]H4         0.000e+00   0.000e+00  -134.485  -134.485     0.001     (0)  
-[14C](4)      4.061e-15
-   H[14C]O3-       3.321e-15   3.036e-15   -14.479   -14.518    -0.039     (0)  
-   [14C]O2         6.392e-16   6.403e-16   -15.194   -15.194     0.001     (0)  
-   CaH[14C]O3+     7.143e-17   6.547e-17   -16.146   -16.184    -0.038     (0)  
-   H[14C][18O]O2-   6.626e-18   6.057e-18   -17.179   -17.218    -0.039     (0)  
-   H[14C]O[18O]O-   6.626e-18   6.057e-18   -17.179   -17.218    -0.039     (0)  
-   H[14C]O2[18O]-   6.626e-18   6.057e-18   -17.179   -17.218    -0.039     (0)  
-   Ca[14C]O3       4.226e-18   4.233e-18   -17.374   -17.373     0.001     (0)  
-   [14C]O[18O]     2.658e-18   2.662e-18   -17.575   -17.575     0.001     (0)  
-   [14C]O3-2       2.136e-18   1.491e-18   -17.670   -17.826    -0.156     (0)  
-   CaH[14C]O2[18O]+   1.425e-19   1.306e-19   -18.846   -18.884    -0.038     (0)  
-   CaH[14C][18O]O2+   1.425e-19   1.306e-19   -18.846   -18.884    -0.038     (0)  
-   CaH[14C]O[18O]O+   1.425e-19   1.306e-19   -18.846   -18.884    -0.038     (0)  
-   Ca[14C]O2[18O]   2.530e-20   2.534e-20   -19.597   -19.596     0.001     (0)  
-   H[14C]O[18O]2-   1.322e-20   1.208e-20   -19.879   -19.918    -0.039     (0)  
-   H[14C][18O]2O-   1.322e-20   1.208e-20   -19.879   -19.918    -0.039     (0)  
-   H[14C][18O]O[18O]-   1.322e-20   1.208e-20   -19.879   -19.918    -0.039     (0)  
-   [14C]O2[18O]-2   1.279e-20   8.925e-21   -19.893   -20.049    -0.156     (0)  
+   [14C]H4         0.000e+00   0.000e+00  -134.553  -134.552     0.001     (0)  
+[14C](4)      4.023e-15
+   H[14C]O3-       3.250e-15   2.973e-15   -14.488   -14.527    -0.039     (0)  
+   [14C]O2         6.762e-16   6.773e-16   -15.170   -15.169     0.001     (0)  
+   CaH[14C]O3+     6.862e-17   6.295e-17   -16.164   -16.201    -0.037     (0)  
+   H[14C]O2[18O]-   6.483e-18   5.931e-18   -17.188   -17.227    -0.039     (0)  
+   H[14C]O[18O]O-   6.483e-18   5.931e-18   -17.188   -17.227    -0.039     (0)  
+   H[14C][18O]O2-   6.483e-18   5.931e-18   -17.188   -17.227    -0.039     (0)  
+   Ca[14C]O3       3.762e-18   3.768e-18   -17.425   -17.424     0.001     (0)  
+   [14C]O[18O]     2.812e-18   2.816e-18   -17.551   -17.550     0.001     (0)  
+   [14C]O3-2       1.930e-18   1.352e-18   -17.715   -17.869    -0.155     (0)  
+   CaH[14C]O2[18O]+   1.369e-19   1.256e-19   -18.864   -18.901    -0.037     (0)  
+   CaH[14C]O[18O]O+   1.369e-19   1.256e-19   -18.864   -18.901    -0.037     (0)  
+   CaH[14C][18O]O2+   1.369e-19   1.256e-19   -18.864   -18.901    -0.037     (0)  
+   Ca[14C]O2[18O]   2.252e-20   2.255e-20   -19.648   -19.647     0.001     (0)  
+   H[14C]O[18O]2-   1.294e-20   1.183e-20   -19.888   -19.927    -0.039     (0)  
+   H[14C][18O]2O-   1.294e-20   1.183e-20   -19.888   -19.927    -0.039     (0)  
+   H[14C][18O]O[18O]-   1.294e-20   1.183e-20   -19.888   -19.927    -0.039     (0)  
+   [14C]O2[18O]-2   1.155e-20   8.092e-21   -19.937   -20.092    -0.155     (0)  
 [18O](-2)     1.109e-01
    H2[18O]         1.108e-01   1.991e-03    -0.955    -2.701    -1.746     (0)  
-   HCO2[18O]-      9.594e-06   8.769e-06    -5.018    -5.057    -0.039     (0)  
-   HC[18O]O2-      9.594e-06   8.769e-06    -5.018    -5.057    -0.039     (0)  
-   HCO[18O]O-      9.594e-06   8.769e-06    -5.018    -5.057    -0.039     (0)  
-   CO[18O]         3.915e-06   3.922e-06    -5.407    -5.406     0.001     (0)  
-   CaHCO2[18O]+    2.063e-07   1.891e-07    -6.685    -6.723    -0.038     (0)  
-   CaHC[18O]O2+    2.063e-07   1.891e-07    -6.685    -6.723    -0.038     (0)  
-   CaHCO[18O]O+    2.063e-07   1.891e-07    -6.685    -6.723    -0.038     (0)  
-[18O](0)      2.296e-17
-   O[18O]          2.291e-17   2.295e-17   -16.640   -16.639     0.001     (0)  
-   [18O]2          2.286e-20   2.290e-20   -19.641   -19.640     0.001     (0)  
+   HCO2[18O]-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
+   HCO[18O]O-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
+   HC[18O]O2-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
+   CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
+   CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+[18O](0)      2.553e-17
+   O[18O]          2.548e-17   2.552e-17   -16.594   -16.593     0.001     (0)  
+   [18O]2          2.542e-20   2.546e-20   -19.595   -19.594     0.001     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
-  [13C][18O]2(g)   -8.88    -10.39   -1.50  [13C][18O]2
-  [13C]H4(g)     -121.42   -124.28   -2.86  [13C]H4
-  [13C]O2(g)       -3.52     -4.99   -1.47  [13C]O2
-  [13C]O[18O](g)   -5.90     -7.69   -1.79  [13C]O[18O]
-  [14C][18O]2(g)  -19.09    -20.59   -1.50  [14C][18O]2
-  [14C]H4(g)     -131.62   -134.48   -2.86  [14C]H4
-  [14C]O2(g)      -13.72    -15.19   -1.47  [14C]O2
-  [14C]O[18O](g)  -16.11    -17.89   -1.79  [14C]O[18O]
-  [18O]2(g)       -17.35    -19.64   -2.29  [18O]2
-  C[18O]2(g)       -6.92     -8.43   -1.50  C[18O]2
-  Ca[13C][18O]3(s)  -9.98     -1.82    8.16  Ca[13C][18O]3
-  Ca[13C]O2[18O](s)  -4.12      3.58    7.71  Ca[13C]O2[18O]
-  Ca[13C]O3(s)     -1.91      6.28    8.20  Ca[13C]O3
-  Ca[13C]O[18O]2(s)  -6.81      0.88    7.69  Ca[13C]O[18O]2
-  Ca[14C][18O]3(s) -20.18    -12.02    8.15  Ca[14C][18O]3
-  Ca[14C]O2[18O](s) -14.33     -6.62    7.70  Ca[14C]O2[18O]
-  Ca[14C]O3(s)    -12.12     -3.92    8.19  Ca[14C]O3
-  Ca[14C]O[18O]2(s) -17.01     -9.32    7.69  Ca[14C]O[18O]2
-  CaC[18O]3(s)     -8.02      0.14    8.16  CaC[18O]3
-  CaCO2[18O](s)    -2.17      5.54    7.71  CaCO2[18O]
-  CaCO[18O]2(s)    -4.86      2.84    7.70  CaCO[18O]2
-  Calcite           0.04     -8.44   -8.48  CaCO3
-  CH4(g)         -119.46   -122.32   -2.86  CH4
-  CO2(g)           -1.56     -3.03   -1.47  CO2
-  CO[18O](g)       -3.94     -5.73   -1.79  CO[18O]
-  H2(g)           -35.92    -39.07   -3.15  H2
+  [13C][18O]2(g)   -8.86    -10.36   -1.50  [13C][18O]2
+  [13C]H4(g)     -121.48   -124.34   -2.86  [13C]H4
+  [13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
+  [13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
+  [14C][18O]2(g)  -19.07    -20.57   -1.50  [14C][18O]2
+  [14C]H4(g)     -131.69   -134.55   -2.86  [14C]H4
+  [14C]O2(g)      -13.70    -15.17   -1.47  [14C]O2
+  [14C]O[18O](g)  -16.08    -17.87   -1.79  [14C]O[18O]
+  [18O]2(g)       -17.30    -19.59   -2.29  [18O]2
+  C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
+  Ca[13C][18O]3(s) -10.03     -1.87    8.16  Ca[13C][18O]3
+  Ca[13C]O2[18O](s)  -4.17      3.53    7.71  Ca[13C]O2[18O]
+  Ca[13C]O3(s)     -1.96      6.23    8.20  Ca[13C]O3
+  Ca[13C]O[18O]2(s)  -6.86      0.83    7.69  Ca[13C]O[18O]2
+  Ca[14C][18O]3(s) -20.23    -12.07    8.15  Ca[14C][18O]3
+  Ca[14C]O2[18O](s) -14.38     -6.67    7.70  Ca[14C]O2[18O]
+  Ca[14C]O3(s)    -12.17     -3.97    8.19  Ca[14C]O3
+  Ca[14C]O[18O]2(s) -17.06     -9.37    7.69  Ca[14C]O[18O]2
+  CaC[18O]3(s)     -8.07      0.09    8.16  CaC[18O]3
+  CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
+  CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
+  Calcite          -0.01     -8.49   -8.48  CaCO3
+  CH4(g)         -119.52   -122.38   -2.86  CH4
+  CO2(g)           -1.53     -3.00   -1.47  CO2
+  CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
+  H2(g)           -35.94    -39.09   -3.15  H2
   H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
   H2O(g)           -1.51     -0.00    1.51  H2O
-  O2(g)           -11.35    -14.24   -2.89  O2
-  O[18O](g)       -14.05    -16.94   -2.89  O[18O]
+  O2(g)           -11.30    -14.19   -2.89  O2
+  O[18O](g)       -14.00    -16.89   -2.89  O[18O]
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -1601,12 +1603,6 @@ Beginning of batch-reaction calculations.
 
 Reaction step 1.
 
-WARNING: Maximum iterations exceeded, 100
-
-WARNING: Numerical method failed with this set of convergence parameters.
-
-WARNING: Trying reduced tolerance 1e-16 ...
-
 Using solution 1.	Solution after simulation 12.
 Using solid solution assemblage 1.	With [14C]
 Using reaction 1.	
@@ -1644,44 +1640,43 @@ Calcite added:             0
 
 Solid solution                Component        Moles  Delta moles   Mole fract
 
-Calcite                                     5.56e-04
-                                Calcite     5.47e-04     5.47e-04     9.83e-01
-                          CaCO2[18O](s)     3.37e-06     3.37e-06     6.05e-03
-                          CaCO[18O]2(s)     6.91e-09     6.91e-09     1.24e-05
-                           CaC[18O]3(s)     4.73e-12     4.73e-12     8.50e-09
-                           Ca[13C]O3(s)     6.05e-06     6.05e-06     1.09e-02
-                      Ca[13C]O2[18O](s)     3.73e-08     3.73e-08     6.70e-05
-                      Ca[13C]O[18O]2(s)     7.65e-11     7.65e-11     1.38e-07
-                       Ca[13C][18O]3(s)     5.24e-14     5.24e-14     9.42e-11
-                           Ca[14C]O3(s)     3.49e-16     3.49e-16     6.29e-13
-                      Ca[14C]O2[18O](s)     2.15e-18     2.15e-18     3.87e-15
-                      Ca[14C]O[18O]2(s)     4.42e-21     4.42e-21     7.94e-18
-                       Ca[14C][18O]3(s)     1.00e-27     0.00e+00     1.80e-24
+Calcite                                     5.00e-04
+                                Calcite     4.91e-04     4.91e-04     9.83e-01
+                          CaCO2[18O](s)     3.03e-06     3.03e-06     6.05e-03
+                          CaCO[18O]2(s)     6.21e-09     6.21e-09     1.24e-05
+                           CaC[18O]3(s)     4.25e-12     4.25e-12     8.50e-09
+                           Ca[13C]O3(s)     5.44e-06     5.44e-06     1.09e-02
+                      Ca[13C]O2[18O](s)     3.35e-08     3.35e-08     6.70e-05
+                      Ca[13C]O[18O]2(s)     6.88e-11     6.88e-11     1.38e-07
+                       Ca[13C][18O]3(s)     4.71e-14     4.71e-14     9.42e-11
+                           Ca[14C]O3(s)     3.14e-16     3.14e-16     6.28e-13
+                      Ca[14C]O2[18O](s)     1.93e-18     1.93e-18     3.87e-15
+                      Ca[14C]O[18O]2(s)     3.97e-21     3.97e-21     7.94e-18
+                       Ca[14C][18O]3(s)     2.72e-24     2.71e-24     5.43e-21
 
 --------------------------------Isotope Ratios---------------------------------
 
             Isotope Ratio	       Ratio	    Input Units
 
      R(18O)              	 1.99518e-03	        -4.9954  permil    
-     R(13C)              	 1.10383e-02	        -12.693  permil    
-     R(14C)              	 6.34987e-13	         54.001  pmc       
+     R(13C)              	 1.10384e-02	        -12.685  permil    
+     R(14C)              	 6.34513e-13	          53.96  pmc       
      R(18O) H2O(l)       	 1.99518e-03	        -4.9969  permil    
      R(18O) OH-          	 1.92121e-03	        -41.884  permil    
      R(18O) H3O+         	 2.04132e-03	         18.011  permil    
-     R(13C) CO2(aq)      	 1.09593e-02	        -19.759  permil    
-     R(14C) CO2(aq)      	 6.25925e-13	          53.23  pmc       
+     R(18O) O2(aq)       	 1.99518e-03	        -4.9969  permil    
+     R(13C) CO2(aq)      	 1.09594e-02	        -19.751  permil    
+     R(14C) CO2(aq)      	 6.25457e-13	          53.19  pmc       
      R(18O) CO2(aq)      	 2.07915e-03	         36.877  permil    
      R(18O) HCO3-        	 1.99518e-03	        -4.9969  permil    
-     R(13C) HCO3-        	 1.10546e-02	        -11.231  permil    
-     R(14C) HCO3-        	 6.36863e-13	          54.16  pmc       
+     R(13C) HCO3-        	 1.10547e-02	        -11.223  permil    
+     R(14C) HCO3-        	 6.36387e-13	          54.12  pmc       
      R(18O) CO3-2        	 1.99518e-03	        -4.9969  permil    
-     R(13C) CO3-2        	 1.10388e-02	         -12.65  permil    
-     R(14C) CO3-2        	 6.35036e-13	         54.005  pmc       
-     R(13C) CH4(aq)      	 1.09593e-02	        -19.759  permil    
-     R(14C) CH4(aq)      	 6.25925e-13	          53.23  pmc       
+     R(13C) CO3-2        	 1.10389e-02	        -12.642  permil    
+     R(14C) CO3-2        	 6.34562e-13	         53.964  pmc       
      R(18O) Calcite      	 2.05262e-03	         23.649  permil    
-     R(13C) Calcite      	 1.10765e-02	        -9.2726  permil    
-     R(14C) Calcite      	 6.39388e-13	         54.375  pmc       
+     R(13C) Calcite      	 1.10766e-02	        -9.2642  permil    
+     R(14C) Calcite      	 6.38911e-13	         54.334  pmc       
 
 --------------------------------Isotope Alphas---------------------------------
 
@@ -1691,15 +1686,14 @@ Calcite                                     5.56e-04
 
 Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
 Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
+Alpha 18O O2(aq)/H2O(l)                           1   -2.2267e-09             0
 Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1   -7.6605e-12             0
+Alpha 18O HCO3-/H2O(l)                            1   -8.8818e-13             0
 Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
 Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1     -1.56e-09             0
+Alpha 18O CO3-2/H2O(l)                            1   -1.7817e-09             0
 Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
 Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
-Alpha 13C CH4(aq)/CO2(aq)                         1    1.3323e-12             0
-Alpha 14C CH4(aq)/CO2(aq)                         1    1.7764e-11             0
 Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
 Alpha 13C Calcite/CO2(aq)                    1.0107        10.641        10.641
 Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
@@ -1711,41 +1705,41 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 	C                 5.841e-03   5.823e-03
 	Ca                2.451e-03   2.444e-03
 	[13C]             6.447e-05   6.428e-05
-	[14C]             3.709e-15   3.698e-15
+	[14C]             3.706e-15   3.695e-15
 	[18O]             1.109e-01   1.106e-01
 
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.989      Charge balance
-                                       pe  =  -1.658      Adjusted to redox equilibrium
+                                       pe  =  10.946      Adjusted to redox equilibrium
                         Activity of water  =   0.998
                  Ionic strength (mol/kgw)  =   7.138e-03
                        Mass of water (kg)  =   9.971e-01
                  Total alkalinity (eq/kg)  =   4.902e-03
                        Total CO2 (mol/kg)  =   5.841e-03
-                         Temperature (�C)  =  25.00
-                  Electrical balance (eq)  =   3.536e-13
+                         Temperature (°C)  =  25.00
+                  Electrical balance (eq)  =   1.824e-13
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
-                               Iterations  =  41 (142 overall)
+                               Iterations  =  71
                                   Total H  = 1.110126e+02
                                   Total O  = 5.540996e+01
 
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm�/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
    H3O+            1.111e-07   1.027e-07    -6.954    -6.989    -0.034      0.00
    OH-             1.063e-07   9.713e-08    -6.973    -7.013    -0.039     (0)  
    H2O             5.556e+01   9.980e-01     1.745    -0.001     0.000     18.07
-C(-4)         5.620e-22
-   CH4             5.620e-22   5.629e-22   -21.250   -21.250     0.001     (0)  
+C(-4)         0.000e+00
+   CH4             0.000e+00   0.000e+00  -122.078  -122.078     0.001     (0)  
 C(4)          5.841e-03
    HCO3-           4.704e-03   4.304e-03    -2.328    -2.366    -0.039     (0)  
    CO2             9.959e-04   9.975e-04    -3.002    -3.001     0.001     (0)  
    CaHCO3+         9.933e-05   9.112e-05    -4.003    -4.040    -0.037     (0)  
-   HCO[18O]O-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    HCO2[18O]-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
+   HCO[18O]O-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    HC[18O]O2-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    CaCO3           5.461e-06   5.470e-06    -5.263    -5.262     0.001     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
@@ -1754,9 +1748,9 @@ C(4)          5.841e-03
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaCO2[18O]      3.269e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-   HC[18O]O[18O]-   1.873e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HCO[18O]2-      1.873e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HC[18O]2O-      1.873e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
+   HC[18O]O[18O]-   1.873e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    CO2[18O]-2      1.677e-08   1.175e-08    -7.776    -7.930    -0.155     (0)  
 Ca            2.451e-03
    Ca+2            2.345e-03   1.659e-03    -2.630    -2.780    -0.150     (0)  
@@ -1764,87 +1758,87 @@ Ca            2.451e-03
    CaCO3           5.461e-06   5.470e-06    -5.263    -5.262     0.001     (0)  
    CaH[13C]O3+     1.098e-06   1.007e-06    -5.959    -5.997    -0.037     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    Ca[13C]O3       6.028e-08   6.038e-08    -7.220    -7.219     0.001     (0)  
    CaCO2[18O]      3.269e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-H(0)          3.092e-14
-   H2              1.546e-14   1.548e-14   -13.811   -13.810     0.001     (0)  
-O(0)          0.000e+00
-   O2              0.000e+00   0.000e+00   -64.762   -64.762     0.001     (0)  
-   O[18O]          0.000e+00   0.000e+00   -67.161   -67.160     0.001     (0)  
-[13C](-4)     6.159e-24
-   [13C]H4         6.159e-24   6.169e-24   -23.210   -23.210     0.001     (0)  
+H(0)          1.919e-39
+   H2              9.597e-40   9.612e-40   -39.018   -39.017     0.001     (0)  
+O(0)          9.008e-15
+   O2              4.486e-15   4.493e-15   -14.348   -14.347     0.001     (0)  
+   O[18O]          1.790e-17   1.793e-17   -16.747   -16.746     0.001     (0)  
+[13C](-4)     0.000e+00
+   [13C]H4         0.000e+00   0.000e+00  -124.039  -124.038     0.001     (0)  
 [13C](4)      6.447e-05
    H[13C]O3-       5.200e-05   4.757e-05    -4.284    -4.323    -0.039     (0)  
    [13C]O2         1.091e-05   1.093e-05    -4.962    -4.961     0.001     (0)  
    CaH[13C]O3+     1.098e-06   1.007e-06    -5.959    -5.997    -0.037     (0)  
-   H[13C]O[18O]O-   1.038e-07   9.492e-08    -6.984    -7.023    -0.039     (0)  
    H[13C]O2[18O]-   1.038e-07   9.492e-08    -6.984    -7.023    -0.039     (0)  
+   H[13C]O[18O]O-   1.038e-07   9.492e-08    -6.984    -7.023    -0.039     (0)  
    H[13C][18O]O2-   1.038e-07   9.492e-08    -6.984    -7.023    -0.039     (0)  
    Ca[13C]O3       6.028e-08   6.038e-08    -7.220    -7.219     0.001     (0)  
    [13C]O[18O]     4.539e-08   4.546e-08    -7.343    -7.342     0.001     (0)  
-   [13C]O3-2       3.092e-08   2.166e-08    -7.510    -7.664    -0.155     (0)  
+   [13C]O3-2       3.093e-08   2.166e-08    -7.510    -7.664    -0.155     (0)  
    CaH[13C]O2[18O]+   2.191e-09   2.010e-09    -8.659    -8.697    -0.037     (0)  
    CaH[13C]O[18O]O+   2.191e-09   2.010e-09    -8.659    -8.697    -0.037     (0)  
    CaH[13C][18O]O2+   2.191e-09   2.010e-09    -8.659    -8.697    -0.037     (0)  
    Ca[13C]O2[18O]   3.608e-10   3.614e-10    -9.443    -9.442     0.001     (0)  
-   H[13C][18O]O[18O]-   2.070e-10   1.894e-10    -9.684    -9.723    -0.039     (0)  
-   H[13C][18O]2O-   2.070e-10   1.894e-10    -9.684    -9.723    -0.039     (0)  
    H[13C]O[18O]2-   2.070e-10   1.894e-10    -9.684    -9.723    -0.039     (0)  
+   H[13C][18O]2O-   2.070e-10   1.894e-10    -9.684    -9.723    -0.039     (0)  
+   H[13C][18O]O[18O]-   2.070e-10   1.894e-10    -9.684    -9.723    -0.039     (0)  
    [13C]O2[18O]-2   1.851e-10   1.297e-10    -9.733    -9.887    -0.155     (0)  
-[14C](-4)     3.518e-34
-   [14C]H4         3.518e-34   3.524e-34   -33.454   -33.453     0.001     (0)  
-[14C](4)      3.709e-15
-   H[14C]O3-       2.996e-15   2.741e-15   -14.523   -14.562    -0.039     (0)  
-   [14C]O2         6.234e-16   6.244e-16   -15.205   -15.205     0.001     (0)  
-   CaH[14C]O3+     6.326e-17   5.803e-17   -16.199   -16.236    -0.037     (0)  
-   H[14C][18O]O2-   5.977e-18   5.468e-18   -17.224   -17.262    -0.039     (0)  
-   H[14C]O[18O]O-   5.977e-18   5.468e-18   -17.224   -17.262    -0.039     (0)  
-   H[14C]O2[18O]-   5.977e-18   5.468e-18   -17.224   -17.262    -0.039     (0)  
-   Ca[14C]O3       3.468e-18   3.474e-18   -17.460   -17.459     0.001     (0)  
-   [14C]O[18O]     2.592e-18   2.596e-18   -17.586   -17.586     0.001     (0)  
-   [14C]O3-2       1.779e-18   1.246e-18   -17.750   -17.904    -0.155     (0)  
-   CaH[14C]O2[18O]+   1.262e-19   1.158e-19   -18.899   -18.936    -0.037     (0)  
-   CaH[14C][18O]O2+   1.262e-19   1.158e-19   -18.899   -18.936    -0.037     (0)  
-   CaH[14C]O[18O]O+   1.262e-19   1.158e-19   -18.899   -18.936    -0.037     (0)  
-   Ca[14C]O2[18O]   2.076e-20   2.079e-20   -19.683   -19.682     0.001     (0)  
-   H[14C][18O]2O-   1.193e-20   1.091e-20   -19.924   -19.962    -0.039     (0)  
-   H[14C][18O]O[18O]-   1.193e-20   1.091e-20   -19.924   -19.962    -0.039     (0)  
-   H[14C]O[18O]2-   1.193e-20   1.091e-20   -19.924   -19.962    -0.039     (0)  
-   [14C]O2[18O]-2   1.065e-20   7.460e-21   -19.973   -20.127    -0.155     (0)  
+[14C](-4)     0.000e+00
+   [14C]H4         0.000e+00   0.000e+00  -134.282  -134.281     0.001     (0)  
+[14C](4)      3.706e-15
+   H[14C]O3-       2.994e-15   2.739e-15   -14.524   -14.562    -0.039     (0)  
+   [14C]O2         6.229e-16   6.239e-16   -15.206   -15.205     0.001     (0)  
+   CaH[14C]O3+     6.321e-17   5.799e-17   -16.199   -16.237    -0.037     (0)  
+   H[14C]O2[18O]-   5.973e-18   5.464e-18   -17.224   -17.262    -0.039     (0)  
+   H[14C]O[18O]O-   5.973e-18   5.464e-18   -17.224   -17.262    -0.039     (0)  
+   H[14C][18O]O2-   5.973e-18   5.464e-18   -17.224   -17.262    -0.039     (0)  
+   Ca[14C]O3       3.465e-18   3.471e-18   -17.460   -17.460     0.001     (0)  
+   [14C]O[18O]     2.590e-18   2.594e-18   -17.587   -17.586     0.001     (0)  
+   [14C]O3-2       1.778e-18   1.245e-18   -17.750   -17.905    -0.155     (0)  
+   CaH[14C]O2[18O]+   1.261e-19   1.157e-19   -18.899   -18.937    -0.037     (0)  
+   CaH[14C]O[18O]O+   1.261e-19   1.157e-19   -18.899   -18.937    -0.037     (0)  
+   CaH[14C][18O]O2+   1.261e-19   1.157e-19   -18.899   -18.937    -0.037     (0)  
+   Ca[14C]O2[18O]   2.074e-20   2.078e-20   -19.683   -19.682     0.001     (0)  
+   H[14C]O[18O]2-   1.192e-20   1.090e-20   -19.924   -19.962    -0.039     (0)  
+   H[14C][18O]2O-   1.192e-20   1.090e-20   -19.924   -19.962    -0.039     (0)  
+   H[14C][18O]O[18O]-   1.192e-20   1.090e-20   -19.924   -19.962    -0.039     (0)  
+   [14C]O2[18O]-2   1.064e-20   7.454e-21   -19.973   -20.128    -0.155     (0)  
 [18O](-2)     1.109e-01
    H2[18O]         1.108e-01   1.991e-03    -0.955    -2.701    -1.746     (0)  
    HCO2[18O]-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
-   HC[18O]O2-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    HCO[18O]O-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
+   HC[18O]O2-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-[18O](0)      0.000e+00
-   O[18O]          0.000e+00   0.000e+00   -67.161   -67.160     0.001     (0)  
-   [18O]2          0.000e+00   0.000e+00   -70.162   -70.162     0.001     (0)  
+[18O](0)      1.794e-17
+   O[18O]          1.790e-17   1.793e-17   -16.747   -16.746     0.001     (0)  
+   [18O]2          1.786e-20   1.789e-20   -19.748   -19.747     0.001     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
   [13C][18O]2(g)   -8.86    -10.36   -1.50  [13C][18O]2
-  [13C]H4(g)      -20.35    -23.21   -2.86  [13C]H4
+  [13C]H4(g)     -121.18   -124.04   -2.86  [13C]H4
   [13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
   [13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
   [14C][18O]2(g)  -19.10    -20.60   -1.50  [14C][18O]2
-  [14C]H4(g)      -30.59    -33.45   -2.86  [14C]H4
+  [14C]H4(g)     -131.42   -134.28   -2.86  [14C]H4
   [14C]O2(g)      -13.74    -15.20   -1.47  [14C]O2
   [14C]O[18O](g)  -16.12    -17.90   -1.79  [14C]O[18O]
-  [18O]2(g)       -67.87    -70.16   -2.29  [18O]2
+  [18O]2(g)       -17.46    -19.75   -2.29  [18O]2
   C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
   Ca[13C][18O]3(s) -10.03     -1.87    8.16  Ca[13C][18O]3
   Ca[13C]O2[18O](s)  -4.17      3.53    7.71  Ca[13C]O2[18O]
   Ca[13C]O3(s)     -1.96      6.23    8.20  Ca[13C]O3
   Ca[13C]O[18O]2(s)  -6.86      0.83    7.69  Ca[13C]O[18O]2
-  Ca[14C][18O]3(s) -20.26    -12.11    8.15  Ca[14C][18O]3
+  Ca[14C][18O]3(s) -20.27    -12.11    8.15  Ca[14C][18O]3
   Ca[14C]O2[18O](s) -14.41     -6.71    7.70  Ca[14C]O2[18O]
   Ca[14C]O3(s)    -12.20     -4.01    8.19  Ca[14C]O3
   Ca[14C]O[18O]2(s) -17.10     -9.41    7.69  Ca[14C]O[18O]2
@@ -1852,14 +1846,14 @@ O(0)          0.000e+00
   CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
   CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
   Calcite          -0.01     -8.49   -8.48  CaCO3
-  CH4(g)          -18.39    -21.25   -2.86  CH4
+  CH4(g)         -119.22   -122.08   -2.86  CH4
   CO2(g)           -1.53     -3.00   -1.47  CO2
   CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-  H2(g)           -10.66    -13.81   -3.15  H2
+  H2(g)           -35.87    -39.02   -3.15  H2
   H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
   H2O(g)           -1.51     -0.00    1.51  H2O
-  O2(g)           -61.87    -64.76   -2.89  O2
-  O[18O](g)       -64.57    -67.46   -2.89  O[18O]
+  O2(g)           -11.46    -14.35   -2.89  O2
+  O[18O](g)       -14.16    -17.05   -2.89  O[18O]
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -1936,33 +1930,34 @@ Calcite                                     5.00e-04
                       Ca[13C]O[18O]2(s)     6.89e-11     6.89e-11     1.38e-07
                        Ca[13C][18O]3(s)     4.71e-14     4.71e-14     9.42e-11
                            Ca[14C]O3(s)     2.89e-16     2.89e-16     5.79e-13
-                      Ca[14C]O2[18O](s)     1.78e-18     1.78e-18     3.57e-15
-                      Ca[14C]O[18O]2(s)     3.66e-21     3.66e-21     7.32e-18
-                       Ca[14C][18O]3(s)     2.50e-24     2.50e-24     5.01e-21
+                      Ca[14C]O2[18O](s)     1.78e-18     1.78e-18     3.56e-15
+                      Ca[14C]O[18O]2(s)     3.66e-21     3.66e-21     7.31e-18
+                       Ca[14C][18O]3(s)     2.50e-24     2.50e-24     5.00e-21
 
 --------------------------------Isotope Ratios---------------------------------
 
             Isotope Ratio	       Ratio	    Input Units
 
      R(18O)              	 1.99518e-03	        -4.9952  permil    
-     R(13C)              	 1.10482e-02	        -11.806  permil    
-     R(14C)              	 5.84974e-13	         49.747  pmc       
+     R(13C)              	 1.10483e-02	        -11.798  permil    
+     R(14C)              	 5.84537e-13	          49.71  pmc       
      R(18O) H2O(l)       	 1.99518e-03	        -4.9968  permil    
      R(18O) OH-          	 1.92121e-03	        -41.884  permil    
      R(18O) H3O+         	 2.04132e-03	         18.011  permil    
-     R(18O) O2(aq)       	 1.99518e-03	        -4.9968  permil    
-     R(13C) CO2(aq)      	 1.09691e-02	        -18.878  permil    
-     R(14C) CO2(aq)      	 5.76625e-13	         49.037  pmc       
+     R(13C) CO2(aq)      	 1.09692e-02	         -18.87  permil    
+     R(14C) CO2(aq)      	 5.76194e-13	         49.001  pmc       
      R(18O) CO2(aq)      	 2.07915e-03	         36.877  permil    
      R(18O) HCO3-        	 1.99518e-03	        -4.9968  permil    
-     R(13C) HCO3-        	 1.10646e-02	        -10.342  permil    
-     R(14C) HCO3-        	 5.86701e-13	         49.894  pmc       
+     R(13C) HCO3-        	 1.10647e-02	        -10.334  permil    
+     R(14C) HCO3-        	 5.86263e-13	         49.857  pmc       
      R(18O) CO3-2        	 1.99518e-03	        -4.9968  permil    
-     R(13C) CO3-2        	 1.10487e-02	        -11.762  permil    
-     R(14C) CO3-2        	 5.85019e-13	         49.751  pmc       
+     R(13C) CO3-2        	 1.10488e-02	        -11.755  permil    
+     R(14C) CO3-2        	 5.84582e-13	         49.714  pmc       
+     R(13C) CH4(aq)      	 1.09692e-02	         -18.87  permil    
+     R(14C) CH4(aq)      	 5.76194e-13	         49.001  pmc       
      R(18O) Calcite      	 2.05262e-03	         23.649  permil    
-     R(13C) Calcite      	 1.10865e-02	        -8.3819  permil    
-     R(14C) Calcite      	 5.89028e-13	         50.092  pmc       
+     R(13C) Calcite      	 1.10866e-02	        -8.3742  permil    
+     R(14C) Calcite      	 5.88588e-13	         50.055  pmc       
 
 --------------------------------Isotope Alphas---------------------------------
 
@@ -1972,14 +1967,15 @@ Calcite                                     5.00e-04
 
 Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
 Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
-Alpha 18O O2(aq)/H2O(l)                           1   -2.2184e-09             0
 Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1    -5.218e-12             0
+Alpha 18O HCO3-/H2O(l)                            1   -7.4385e-12             0
 Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
 Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1   -1.7957e-09             0
+Alpha 18O CO3-2/H2O(l)                            1   -1.6691e-09             0
 Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
 Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
+Alpha 13C CH4(aq)/CO2(aq)                         1    7.1054e-12             0
+Alpha 14C CH4(aq)/CO2(aq)                         1    1.5321e-11             0
 Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
 Alpha 13C Calcite/CO2(aq)                    1.0107        10.641        10.641
 Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
@@ -1991,52 +1987,52 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 	C                 5.840e-03   5.823e-03
 	Ca                2.451e-03   2.444e-03
 	[13C]             6.453e-05   6.434e-05
-	[14C]             3.417e-15   3.407e-15
+	[14C]             3.414e-15   3.404e-15
 	[18O]             1.109e-01   1.106e-01
 
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.989      Charge balance
-                                       pe  =  11.010      Adjusted to redox equilibrium
+                                       pe  =  -1.710      Adjusted to redox equilibrium
                         Activity of water  =   0.998
                  Ionic strength (mol/kgw)  =   7.138e-03
                        Mass of water (kg)  =   9.971e-01
                  Total alkalinity (eq/kg)  =   4.902e-03
                        Total CO2 (mol/kg)  =   5.840e-03
-                         Temperature (�C)  =  25.00
-                  Electrical balance (eq)  =   3.536e-13
+                         Temperature (°C)  =  25.00
+                  Electrical balance (eq)  =   1.824e-13
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
-                               Iterations  =  28 (129 overall)
+                               Iterations  =  66 (167 overall)
                                   Total H  = 1.110126e+02
                                   Total O  = 5.540996e+01
 
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm�/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
    H3O+            1.111e-07   1.027e-07    -6.954    -6.989    -0.034      0.00
    OH-             1.063e-07   9.713e-08    -6.973    -7.013    -0.039     (0)  
    H2O             5.556e+01   9.980e-01     1.745    -0.001     0.000     18.07
-C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -122.590  -122.590     0.001     (0)  
+C(-4)         1.477e-21
+   CH4             1.477e-21   1.480e-21   -20.831   -20.830     0.001     (0)  
 C(4)          5.840e-03
    HCO3-           4.704e-03   4.304e-03    -2.328    -2.366    -0.039     (0)  
    CO2             9.959e-04   9.975e-04    -3.002    -3.001     0.001     (0)  
    CaHCO3+         9.933e-05   9.112e-05    -4.003    -4.040    -0.037     (0)  
    HCO2[18O]-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
-   HC[18O]O2-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    HCO[18O]O-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
+   HC[18O]O2-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    CaCO3           5.461e-06   5.470e-06    -5.263    -5.262     0.001     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CO3-2           2.801e-06   1.963e-06    -5.553    -5.707    -0.155     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaCO2[18O]      3.269e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-   HC[18O]O[18O]-   1.873e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HCO[18O]2-      1.873e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HC[18O]2O-      1.873e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
+   HC[18O]O[18O]-   1.873e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    CO2[18O]-2      1.677e-08   1.175e-08    -7.776    -7.930    -0.155     (0)  
 Ca            2.451e-03
    Ca+2            2.345e-03   1.659e-03    -2.630    -2.780    -0.150     (0)  
@@ -2044,81 +2040,81 @@ Ca            2.451e-03
    CaCO3           5.461e-06   5.470e-06    -5.263    -5.262     0.001     (0)  
    CaH[13C]O3+     1.099e-06   1.008e-06    -5.959    -5.996    -0.037     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    Ca[13C]O3       6.034e-08   6.044e-08    -7.219    -7.219     0.001     (0)  
    CaCO2[18O]      3.269e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-H(0)          1.429e-39
-   H2              7.147e-40   7.159e-40   -39.146   -39.145     0.001     (0)  
-O(0)          1.624e-14
-   O2              8.087e-15   8.101e-15   -14.092   -14.091     0.001     (0)  
-   O[18O]          3.227e-17   3.232e-17   -16.491   -16.490     0.001     (0)  
-[13C](-4)     0.000e+00
-   [13C]H4         0.000e+00   0.000e+00  -124.550  -124.549     0.001     (0)  
+H(0)          3.936e-14
+   H2              1.968e-14   1.971e-14   -13.706   -13.705     0.001     (0)  
+O(0)          0.000e+00
+   O2              0.000e+00   0.000e+00   -64.972   -64.971     0.001     (0)  
+   O[18O]          0.000e+00   0.000e+00   -67.371   -67.370     0.001     (0)  
+[13C](-4)     1.620e-23
+   [13C]H4         1.620e-23   1.623e-23   -22.790   -22.790     0.001     (0)  
 [13C](4)      6.453e-05
    H[13C]O3-       5.205e-05   4.762e-05    -4.284    -4.322    -0.039     (0)  
    [13C]O2         1.092e-05   1.094e-05    -4.962    -4.961     0.001     (0)  
    CaH[13C]O3+     1.099e-06   1.008e-06    -5.959    -5.996    -0.037     (0)  
    H[13C]O2[18O]-   1.038e-07   9.500e-08    -6.984    -7.022    -0.039     (0)  
-   H[13C][18O]O2-   1.038e-07   9.500e-08    -6.984    -7.022    -0.039     (0)  
    H[13C]O[18O]O-   1.038e-07   9.500e-08    -6.984    -7.022    -0.039     (0)  
+   H[13C][18O]O2-   1.038e-07   9.500e-08    -6.984    -7.022    -0.039     (0)  
    Ca[13C]O3       6.034e-08   6.044e-08    -7.219    -7.219     0.001     (0)  
    [13C]O[18O]     4.543e-08   4.550e-08    -7.343    -7.342     0.001     (0)  
    [13C]O3-2       3.095e-08   2.168e-08    -7.509    -7.664    -0.155     (0)  
+   CaH[13C]O2[18O]+   2.193e-09   2.012e-09    -8.659    -8.696    -0.037     (0)  
    CaH[13C]O[18O]O+   2.193e-09   2.012e-09    -8.659    -8.696    -0.037     (0)  
    CaH[13C][18O]O2+   2.193e-09   2.012e-09    -8.659    -8.696    -0.037     (0)  
-   CaH[13C]O2[18O]+   2.193e-09   2.012e-09    -8.659    -8.696    -0.037     (0)  
-   Ca[13C]O2[18O]   3.612e-10   3.617e-10    -9.442    -9.442     0.001     (0)  
-   H[13C][18O]O[18O]-   2.072e-10   1.895e-10    -9.684    -9.722    -0.039     (0)  
-   H[13C][18O]2O-   2.072e-10   1.895e-10    -9.684    -9.722    -0.039     (0)  
-   H[13C]O[18O]2-   2.072e-10   1.895e-10    -9.684    -9.722    -0.039     (0)  
+   Ca[13C]O2[18O]   3.612e-10   3.618e-10    -9.442    -9.442     0.001     (0)  
+   H[13C]O[18O]2-   2.072e-10   1.896e-10    -9.684    -9.722    -0.039     (0)  
+   H[13C][18O]2O-   2.072e-10   1.896e-10    -9.684    -9.722    -0.039     (0)  
+   H[13C][18O]O[18O]-   2.072e-10   1.896e-10    -9.684    -9.722    -0.039     (0)  
    [13C]O2[18O]-2   1.853e-10   1.298e-10    -9.732    -9.887    -0.155     (0)  
-[14C](-4)     0.000e+00
-   [14C]H4         0.000e+00   0.000e+00  -134.829  -134.829     0.001     (0)  
-[14C](4)      3.417e-15
-   H[14C]O3-       2.760e-15   2.525e-15   -14.559   -14.598    -0.039     (0)  
-   [14C]O2         5.743e-16   5.752e-16   -15.241   -15.240     0.001     (0)  
-   CaH[14C]O3+     5.828e-17   5.346e-17   -16.234   -16.272    -0.037     (0)  
-   H[14C][18O]O2-   5.506e-18   5.038e-18   -17.259   -17.298    -0.039     (0)  
-   H[14C]O[18O]O-   5.506e-18   5.038e-18   -17.259   -17.298    -0.039     (0)  
-   H[14C]O2[18O]-   5.506e-18   5.038e-18   -17.259   -17.298    -0.039     (0)  
-   Ca[14C]O3       3.195e-18   3.200e-18   -17.496   -17.495     0.001     (0)  
-   [14C]O[18O]     2.388e-18   2.392e-18   -17.622   -17.621     0.001     (0)  
-   [14C]O3-2       1.639e-18   1.148e-18   -17.785   -17.940    -0.155     (0)  
-   CaH[14C]O2[18O]+   1.163e-19   1.067e-19   -18.935   -18.972    -0.037     (0)  
-   CaH[14C][18O]O2+   1.163e-19   1.067e-19   -18.935   -18.972    -0.037     (0)  
-   CaH[14C]O[18O]O+   1.163e-19   1.067e-19   -18.935   -18.972    -0.037     (0)  
-   Ca[14C]O2[18O]   1.912e-20   1.915e-20   -19.718   -19.718     0.001     (0)  
-   H[14C][18O]O[18O]-   1.099e-20   1.005e-20   -19.959   -19.998    -0.039     (0)  
-   H[14C]O[18O]2-   1.099e-20   1.005e-20   -19.959   -19.998    -0.039     (0)  
-   H[14C][18O]2O-   1.099e-20   1.005e-20   -19.959   -19.998    -0.039     (0)  
-   [14C]O2[18O]-2   9.810e-21   6.872e-21   -20.008   -20.163    -0.155     (0)  
+[14C](-4)     8.511e-34
+   [14C]H4         8.511e-34   8.525e-34   -33.070   -33.069     0.001     (0)  
+[14C](4)      3.414e-15
+   H[14C]O3-       2.758e-15   2.523e-15   -14.559   -14.598    -0.039     (0)  
+   [14C]O2         5.738e-16   5.748e-16   -15.241   -15.241     0.001     (0)  
+   CaH[14C]O3+     5.823e-17   5.342e-17   -16.235   -16.272    -0.037     (0)  
+   H[14C]O2[18O]-   5.502e-18   5.034e-18   -17.259   -17.298    -0.039     (0)  
+   H[14C]O[18O]O-   5.502e-18   5.034e-18   -17.259   -17.298    -0.039     (0)  
+   H[14C][18O]O2-   5.502e-18   5.034e-18   -17.259   -17.298    -0.039     (0)  
+   Ca[14C]O3       3.192e-18   3.198e-18   -17.496   -17.495     0.001     (0)  
+   [14C]O[18O]     2.386e-18   2.390e-18   -17.622   -17.622     0.001     (0)  
+   [14C]O3-2       1.638e-18   1.147e-18   -17.786   -17.940    -0.155     (0)  
+   CaH[14C]O2[18O]+   1.162e-19   1.066e-19   -18.935   -18.972    -0.037     (0)  
+   CaH[14C]O[18O]O+   1.162e-19   1.066e-19   -18.935   -18.972    -0.037     (0)  
+   CaH[14C][18O]O2+   1.162e-19   1.066e-19   -18.935   -18.972    -0.037     (0)  
+   Ca[14C]O2[18O]   1.911e-20   1.914e-20   -19.719   -19.718     0.001     (0)  
+   H[14C]O[18O]2-   1.098e-20   1.004e-20   -19.959   -19.998    -0.039     (0)  
+   H[14C][18O]2O-   1.098e-20   1.004e-20   -19.959   -19.998    -0.039     (0)  
+   H[14C][18O]O[18O]-   1.098e-20   1.004e-20   -19.959   -19.998    -0.039     (0)  
+   [14C]O2[18O]-2   9.802e-21   6.867e-21   -20.009   -20.163    -0.155     (0)  
 [18O](-2)     1.109e-01
    H2[18O]         1.108e-01   1.991e-03    -0.955    -2.701    -1.746     (0)  
    HCO2[18O]-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
-   HC[18O]O2-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    HCO[18O]O-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
+   HC[18O]O2-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-[18O](0)      3.234e-17
-   O[18O]          3.227e-17   3.232e-17   -16.491   -16.490     0.001     (0)  
-   [18O]2          3.219e-20   3.225e-20   -19.492   -19.492     0.001     (0)  
+   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+[18O](0)      0.000e+00
+   O[18O]          0.000e+00   0.000e+00   -67.371   -67.370     0.001     (0)  
+   [18O]2          0.000e+00   0.000e+00   -70.372   -70.371     0.001     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
   [13C][18O]2(g)   -8.86    -10.36   -1.50  [13C][18O]2
-  [13C]H4(g)     -121.69   -124.55   -2.86  [13C]H4
+  [13C]H4(g)      -19.93    -22.79   -2.86  [13C]H4
   [13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
   [13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
   [14C][18O]2(g)  -19.14    -20.64   -1.50  [14C][18O]2
-  [14C]H4(g)     -131.97   -134.83   -2.86  [14C]H4
+  [14C]H4(g)      -30.21    -33.07   -2.86  [14C]H4
   [14C]O2(g)      -13.77    -15.24   -1.47  [14C]O2
   [14C]O[18O](g)  -16.15    -17.94   -1.79  [14C]O[18O]
-  [18O]2(g)       -17.20    -19.49   -2.29  [18O]2
+  [18O]2(g)       -68.08    -70.37   -2.29  [18O]2
   C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
   Ca[13C][18O]3(s) -10.03     -1.87    8.16  Ca[13C][18O]3
   Ca[13C]O2[18O](s)  -4.17      3.53    7.71  Ca[13C]O2[18O]
@@ -2132,14 +2128,14 @@ O(0)          1.624e-14
   CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
   CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
   Calcite          -0.01     -8.49   -8.48  CaCO3
-  CH4(g)         -119.73   -122.59   -2.86  CH4
+  CH4(g)          -17.97    -20.83   -2.86  CH4
   CO2(g)           -1.53     -3.00   -1.47  CO2
   CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-  H2(g)           -36.00    -39.15   -3.15  H2
+  H2(g)           -10.56    -13.71   -3.15  H2
   H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
   H2O(g)           -1.51     -0.00    1.51  H2O
-  O2(g)           -11.20    -14.09   -2.89  O2
-  O[18O](g)       -13.90    -16.79   -2.89  O[18O]
+  O2(g)           -62.08    -64.97   -2.89  O2
+  O[18O](g)       -64.78    -67.67   -2.89  O[18O]
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -2163,6 +2159,12 @@ Beginning of batch-reaction calculations.
 
 Reaction step 1.
 
+WARNING: Maximum iterations exceeded, 100
+
+WARNING: Numerical method failed with this set of convergence parameters.
+
+WARNING: Trying reduced tolerance 1e-16 ...
+
 Using solution 1.	Solution after simulation 14.
 Using solid solution assemblage 1.	With [14C]
 Using reaction 1.	
@@ -2209,34 +2211,35 @@ Calcite                                     5.00e-04
                       Ca[13C]O2[18O](s)     3.36e-08     3.36e-08     6.72e-05
                       Ca[13C]O[18O]2(s)     6.89e-11     6.89e-11     1.38e-07
                        Ca[13C][18O]3(s)     4.72e-14     4.72e-14     9.43e-11
-                           Ca[14C]O3(s)     2.67e-16     2.67e-16     5.33e-13
+                           Ca[14C]O3(s)     2.66e-16     2.66e-16     5.33e-13
                       Ca[14C]O2[18O](s)     1.64e-18     1.64e-18     3.28e-15
                       Ca[14C]O[18O]2(s)     3.37e-21     3.37e-21     6.74e-18
-                       Ca[14C][18O]3(s)     1.00e-27     0.00e+00     2.00e-24
+                       Ca[14C][18O]3(s)     2.30e-24     2.30e-24     4.61e-21
 
 --------------------------------Isotope Ratios---------------------------------
 
             Isotope Ratio	       Ratio	    Input Units
 
      R(18O)              	 1.99518e-03	        -4.9951  permil    
-     R(13C)              	 1.10574e-02	        -10.988  permil    
-     R(14C)              	 5.38899e-13	         45.829  pmc       
+     R(13C)              	 1.10574e-02	        -10.981  permil    
+     R(14C)              	 5.38496e-13	         45.795  pmc       
      R(18O) H2O(l)       	 1.99518e-03	        -4.9966  permil    
      R(18O) OH-          	 1.92121e-03	        -41.884  permil    
      R(18O) H3O+         	 2.04132e-03	         18.011  permil    
-     R(18O) O2(aq)       	 1.99518e-03	        -4.9966  permil    
-     R(13C) CO2(aq)      	 1.09782e-02	        -18.066  permil    
-     R(14C) CO2(aq)      	 5.31207e-13	         45.175  pmc       
+     R(13C) CO2(aq)      	 1.09783e-02	        -18.059  permil    
+     R(14C) CO2(aq)      	 5.30811e-13	         45.141  pmc       
      R(18O) CO2(aq)      	 2.07915e-03	         36.877  permil    
      R(18O) HCO3-        	 1.99518e-03	        -4.9966  permil    
-     R(13C) HCO3-        	 1.10737e-02	         -9.523  permil    
-     R(14C) HCO3-        	 5.40491e-13	         45.964  pmc       
+     R(13C) HCO3-        	 1.10738e-02	        -9.5159  permil    
+     R(14C) HCO3-        	 5.40087e-13	          45.93  pmc       
      R(18O) CO3-2        	 1.99518e-03	        -4.9966  permil    
-     R(13C) CO3-2        	 1.10578e-02	        -10.944  permil    
-     R(14C) CO3-2        	 5.38940e-13	         45.833  pmc       
+     R(13C) CO3-2        	 1.10579e-02	        -10.937  permil    
+     R(14C) CO3-2        	 5.38538e-13	         45.798  pmc       
+     R(13C) CH4(aq)      	 1.09783e-02	        -18.059  permil    
+     R(14C) CH4(aq)      	 5.30811e-13	         45.141  pmc       
      R(18O) Calcite      	 2.05262e-03	          23.65  permil    
-     R(13C) Calcite      	 1.10957e-02	        -7.5612  permil    
-     R(14C) Calcite      	 5.42634e-13	         46.147  pmc       
+     R(13C) Calcite      	 1.10957e-02	         -7.554  permil    
+     R(14C) Calcite      	 5.42228e-13	         46.112  pmc       
 
 --------------------------------Isotope Alphas---------------------------------
 
@@ -2246,14 +2249,15 @@ Calcite                                     5.00e-04
 
 Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
 Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
-Alpha 18O O2(aq)/H2O(l)                           1   -2.2498e-09             0
 Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1   -3.4417e-12             0
+Alpha 18O HCO3-/H2O(l)                            1   -4.3299e-12             0
 Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
 Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1   -1.8524e-09             0
+Alpha 18O CO3-2/H2O(l)                            1   -1.6441e-09             0
 Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
 Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
+Alpha 13C CH4(aq)/CO2(aq)                         1   -3.3307e-12             0
+Alpha 14C CH4(aq)/CO2(aq)                         1    -9.992e-13             0
 Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
 Alpha 13C Calcite/CO2(aq)                    1.0107        10.641        10.641
 Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
@@ -2265,42 +2269,42 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 	C                 5.840e-03   5.823e-03
 	Ca                2.451e-03   2.444e-03
 	[13C]             6.458e-05   6.439e-05
-	[14C]             3.147e-15   3.138e-15
+	[14C]             3.145e-15   3.136e-15
 	[18O]             1.109e-01   1.106e-01
 
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.989      Charge balance
-                                       pe  =  11.059      Adjusted to redox equilibrium
+                                       pe  =  -1.918      Adjusted to redox equilibrium
                         Activity of water  =   0.998
                  Ionic strength (mol/kgw)  =   7.138e-03
                        Mass of water (kg)  =   9.971e-01
                  Total alkalinity (eq/kg)  =   4.902e-03
                        Total CO2 (mol/kg)  =   5.840e-03
-                         Temperature (�C)  =  25.00
-                  Electrical balance (eq)  =   3.536e-13
+                         Temperature (°C)  =  25.00
+                  Electrical balance (eq)  =   1.824e-13
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
-                               Iterations  =  26
+                               Iterations  = 176 (277 overall)
                                   Total H  = 1.110126e+02
                                   Total O  = 5.540996e+01
 
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm�/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
    H3O+            1.111e-07   1.027e-07    -6.954    -6.989    -0.034      0.00
    OH-             1.063e-07   9.713e-08    -6.973    -7.013    -0.039     (0)  
    H2O             5.556e+01   9.980e-01     1.745    -0.001     0.000     18.07
-C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -122.985  -122.984     0.001     (0)  
+C(-4)         6.803e-20
+   CH4             6.803e-20   6.814e-20   -19.167   -19.167     0.001     (0)  
 C(4)          5.840e-03
    HCO3-           4.704e-03   4.303e-03    -2.328    -2.366    -0.039     (0)  
    CO2             9.959e-04   9.975e-04    -3.002    -3.001     0.001     (0)  
    CaHCO3+         9.933e-05   9.112e-05    -4.003    -4.040    -0.037     (0)  
-   HC[18O]O2-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    HCO2[18O]-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
+   HCO[18O]O-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
+   HC[18O]O2-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    CaCO3           5.461e-06   5.470e-06    -5.263    -5.262     0.001     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CO3-2           2.801e-06   1.963e-06    -5.553    -5.707    -0.155     (0)  
@@ -2308,9 +2312,9 @@ C(4)          5.840e-03
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaCO2[18O]      3.269e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-   HC[18O]O[18O]-   1.873e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HCO[18O]2-      1.873e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HC[18O]2O-      1.873e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
+   HC[18O]O[18O]-   1.873e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    CO2[18O]-2      1.677e-08   1.175e-08    -7.776    -7.930    -0.155     (0)  
 Ca            2.451e-03
    Ca+2            2.345e-03   1.659e-03    -2.630    -2.780    -0.150     (0)  
@@ -2318,81 +2322,81 @@ Ca            2.451e-03
    CaCO3           5.461e-06   5.470e-06    -5.263    -5.262     0.001     (0)  
    CaH[13C]O3+     1.100e-06   1.009e-06    -5.959    -5.996    -0.037     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    Ca[13C]O3       6.039e-08   6.049e-08    -7.219    -7.218     0.001     (0)  
    CaCO2[18O]      3.269e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-H(0)          1.139e-39
-   H2              5.694e-40   5.704e-40   -39.245   -39.244     0.001     (0)  
-O(0)          2.559e-14
-   O2              1.274e-14   1.276e-14   -13.895   -13.894     0.001     (0)  
-   O[18O]          5.084e-17   5.093e-17   -16.294   -16.293     0.001     (0)  
-[13C](-4)     0.000e+00
-   [13C]H4         0.000e+00   0.000e+00  -124.945  -124.944     0.001     (0)  
+H(0)          1.025e-13
+   H2              5.127e-14   5.136e-14   -13.290   -13.289     0.001     (0)  
+O(0)          0.000e+00
+   O2              0.000e+00   0.000e+00   -65.804   -65.803     0.001     (0)  
+   O[18O]          0.000e+00   0.000e+00   -68.203   -68.202     0.001     (0)  
+[13C](-4)     7.468e-22
+   [13C]H4         7.468e-22   7.481e-22   -21.127   -21.126     0.001     (0)  
 [13C](4)      6.458e-05
    H[13C]O3-       5.209e-05   4.766e-05    -4.283    -4.322    -0.039     (0)  
    [13C]O2         1.093e-05   1.095e-05    -4.961    -4.961     0.001     (0)  
    CaH[13C]O3+     1.100e-06   1.009e-06    -5.959    -5.996    -0.037     (0)  
-   H[13C][18O]O2-   1.039e-07   9.508e-08    -6.983    -7.022    -0.039     (0)  
-   H[13C]O[18O]O-   1.039e-07   9.508e-08    -6.983    -7.022    -0.039     (0)  
    H[13C]O2[18O]-   1.039e-07   9.508e-08    -6.983    -7.022    -0.039     (0)  
+   H[13C]O[18O]O-   1.039e-07   9.508e-08    -6.983    -7.022    -0.039     (0)  
+   H[13C][18O]O2-   1.039e-07   9.508e-08    -6.983    -7.022    -0.039     (0)  
    Ca[13C]O3       6.039e-08   6.049e-08    -7.219    -7.218     0.001     (0)  
    [13C]O[18O]     4.546e-08   4.554e-08    -7.342    -7.342     0.001     (0)  
    [13C]O3-2       3.098e-08   2.170e-08    -7.509    -7.664    -0.155     (0)  
-   CaH[13C][18O]O2+   2.195e-09   2.013e-09    -8.659    -8.696    -0.037     (0)  
    CaH[13C]O2[18O]+   2.195e-09   2.013e-09    -8.659    -8.696    -0.037     (0)  
    CaH[13C]O[18O]O+   2.195e-09   2.013e-09    -8.659    -8.696    -0.037     (0)  
+   CaH[13C][18O]O2+   2.195e-09   2.013e-09    -8.659    -8.696    -0.037     (0)  
    Ca[13C]O2[18O]   3.615e-10   3.620e-10    -9.442    -9.441     0.001     (0)  
-   H[13C][18O]O[18O]-   2.074e-10   1.897e-10    -9.683    -9.722    -0.039     (0)  
-   H[13C][18O]2O-   2.074e-10   1.897e-10    -9.683    -9.722    -0.039     (0)  
    H[13C]O[18O]2-   2.074e-10   1.897e-10    -9.683    -9.722    -0.039     (0)  
+   H[13C][18O]2O-   2.074e-10   1.897e-10    -9.683    -9.722    -0.039     (0)  
+   H[13C][18O]O[18O]-   2.074e-10   1.897e-10    -9.683    -9.722    -0.039     (0)  
    [13C]O2[18O]-2   1.854e-10   1.299e-10    -9.732    -9.886    -0.155     (0)  
-[14C](-4)     0.000e+00
-   [14C]H4         0.000e+00   0.000e+00  -135.260  -135.259     0.001     (0)  
-[14C](4)      3.147e-15
-   H[14C]O3-       2.542e-15   2.326e-15   -14.595   -14.633    -0.039     (0)  
-   [14C]O2         5.290e-16   5.299e-16   -15.277   -15.276     0.001     (0)  
-   CaH[14C]O3+     5.369e-17   4.925e-17   -16.270   -16.308    -0.037     (0)  
-   H[14C][18O]O2-   5.073e-18   4.641e-18   -17.295   -17.333    -0.039     (0)  
-   H[14C]O[18O]O-   5.073e-18   4.641e-18   -17.295   -17.333    -0.039     (0)  
-   H[14C]O2[18O]-   5.073e-18   4.641e-18   -17.295   -17.333    -0.039     (0)  
-   Ca[14C]O3       2.943e-18   2.948e-18   -17.531   -17.530     0.001     (0)  
-   [14C]O[18O]     2.200e-18   2.203e-18   -17.658   -17.657     0.001     (0)  
-   [14C]O3-2       1.510e-18   1.058e-18   -17.821   -17.976    -0.155     (0)  
-   CaH[14C]O2[18O]+   1.071e-19   9.826e-20   -18.970   -19.008    -0.037     (0)  
-   CaH[14C][18O]O2+   1.071e-19   9.826e-20   -18.970   -19.008    -0.037     (0)  
-   CaH[14C]O[18O]O+   1.071e-19   9.826e-20   -18.970   -19.008    -0.037     (0)  
-   Ca[14C]O2[18O]   1.762e-20   1.765e-20   -19.754   -19.753     0.001     (0)  
-   H[14C]O[18O]2-   1.012e-20   9.259e-21   -19.995   -20.033    -0.039     (0)  
-   H[14C][18O]2O-   1.012e-20   9.259e-21   -19.995   -20.033    -0.039     (0)  
-   H[14C][18O]O[18O]-   1.012e-20   9.259e-21   -19.995   -20.033    -0.039     (0)  
-   [14C]O2[18O]-2   9.037e-21   6.331e-21   -20.044   -20.199    -0.155     (0)  
+[14C](-4)     3.611e-32
+   [14C]H4         3.611e-32   3.617e-32   -31.442   -31.442     0.001     (0)  
+[14C](4)      3.145e-15
+   H[14C]O3-       2.541e-15   2.324e-15   -14.595   -14.634    -0.039     (0)  
+   [14C]O2         5.286e-16   5.295e-16   -15.277   -15.276     0.001     (0)  
+   CaH[14C]O3+     5.365e-17   4.921e-17   -16.270   -16.308    -0.037     (0)  
+   H[14C]O2[18O]-   5.069e-18   4.637e-18   -17.295   -17.334    -0.039     (0)  
+   H[14C]O[18O]O-   5.069e-18   4.637e-18   -17.295   -17.334    -0.039     (0)  
+   H[14C][18O]O2-   5.069e-18   4.637e-18   -17.295   -17.334    -0.039     (0)  
+   Ca[14C]O3       2.941e-18   2.946e-18   -17.532   -17.531     0.001     (0)  
+   [14C]O[18O]     2.198e-18   2.202e-18   -17.658   -17.657     0.001     (0)  
+   [14C]O3-2       1.509e-18   1.057e-18   -17.821   -17.976    -0.155     (0)  
+   CaH[14C]O2[18O]+   1.070e-19   9.819e-20   -18.970   -19.008    -0.037     (0)  
+   CaH[14C]O[18O]O+   1.070e-19   9.819e-20   -18.970   -19.008    -0.037     (0)  
+   CaH[14C][18O]O2+   1.070e-19   9.819e-20   -18.970   -19.008    -0.037     (0)  
+   Ca[14C]O2[18O]   1.760e-20   1.763e-20   -19.754   -19.754     0.001     (0)  
+   H[14C]O[18O]2-   1.011e-20   9.252e-21   -19.995   -20.034    -0.039     (0)  
+   H[14C][18O]2O-   1.011e-20   9.252e-21   -19.995   -20.034    -0.039     (0)  
+   H[14C][18O]O[18O]-   1.011e-20   9.252e-21   -19.995   -20.034    -0.039     (0)  
+   [14C]O2[18O]-2   9.030e-21   6.326e-21   -20.044   -20.199    -0.155     (0)  
 [18O](-2)     1.109e-01
    H2[18O]         1.108e-01   1.991e-03    -0.955    -2.701    -1.746     (0)  
    HCO2[18O]-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
-   HC[18O]O2-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    HCO[18O]O-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
+   HC[18O]O2-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-[18O](0)      5.095e-17
-   O[18O]          5.084e-17   5.093e-17   -16.294   -16.293     0.001     (0)  
-   [18O]2          5.072e-20   5.081e-20   -19.295   -19.294     0.001     (0)  
+[18O](0)      0.000e+00
+   O[18O]          0.000e+00   0.000e+00   -68.203   -68.202     0.001     (0)  
+   [18O]2          0.000e+00   0.000e+00   -71.204   -71.203     0.001     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
   [13C][18O]2(g)   -8.86    -10.36   -1.50  [13C][18O]2
-  [13C]H4(g)     -122.08   -124.94   -2.86  [13C]H4
+  [13C]H4(g)      -18.27    -21.13   -2.86  [13C]H4
   [13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
   [13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
   [14C][18O]2(g)  -19.17    -20.68   -1.50  [14C][18O]2
-  [14C]H4(g)     -132.40   -135.26   -2.86  [14C]H4
+  [14C]H4(g)      -28.58    -31.44   -2.86  [14C]H4
   [14C]O2(g)      -13.81    -15.28   -1.47  [14C]O2
   [14C]O[18O](g)  -16.19    -17.98   -1.79  [14C]O[18O]
-  [18O]2(g)       -17.00    -19.29   -2.29  [18O]2
+  [18O]2(g)       -68.91    -71.20   -2.29  [18O]2
   C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
   Ca[13C][18O]3(s) -10.03     -1.87    8.16  Ca[13C][18O]3
   Ca[13C]O2[18O](s)  -4.17      3.53    7.71  Ca[13C]O2[18O]
@@ -2406,14 +2410,14 @@ O(0)          2.559e-14
   CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
   CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
   Calcite          -0.01     -8.49   -8.48  CaCO3
-  CH4(g)         -120.12   -122.98   -2.86  CH4
+  CH4(g)          -16.31    -19.17   -2.86  CH4
   CO2(g)           -1.53     -3.00   -1.47  CO2
   CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-  H2(g)           -36.09    -39.24   -3.15  H2
+  H2(g)           -10.14    -13.29   -3.15  H2
   H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
   H2O(g)           -1.51     -0.00    1.51  H2O
-  O2(g)           -11.00    -13.89   -2.89  O2
-  O[18O](g)       -13.70    -16.59   -2.89  O[18O]
+  O2(g)           -62.91    -65.80   -2.89  O2
+  O[18O](g)       -65.61    -68.50   -2.89  O[18O]
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -2437,12 +2441,6 @@ Beginning of batch-reaction calculations.
 
 Reaction step 1.
 
-WARNING: Maximum iterations exceeded, 100
-
-WARNING: Numerical method failed with this set of convergence parameters.
-
-WARNING: Trying reduced tolerance 1e-16 ...
-
 Using solution 1.	Solution after simulation 15.
 Using solid solution assemblage 1.	With [14C]
 Using reaction 1.	
@@ -2490,8 +2488,8 @@ Calcite                                     5.00e-04
                       Ca[13C]O[18O]2(s)     6.90e-11     6.90e-11     1.38e-07
                        Ca[13C][18O]3(s)     4.72e-14     4.72e-14     9.44e-11
                            Ca[14C]O3(s)     2.46e-16     2.46e-16     4.91e-13
-                      Ca[14C]O2[18O](s)     1.51e-18     1.51e-18     3.03e-15
-                      Ca[14C]O[18O]2(s)     3.11e-21     3.11e-21     6.21e-18
+                      Ca[14C]O2[18O](s)     1.51e-18     1.51e-18     3.02e-15
+                      Ca[14C]O[18O]2(s)     3.10e-21     3.10e-21     6.21e-18
                        Ca[14C][18O]3(s)     2.12e-24     2.12e-24     4.25e-21
 
 --------------------------------Isotope Ratios---------------------------------
@@ -2499,24 +2497,25 @@ Calcite                                     5.00e-04
             Isotope Ratio	       Ratio	    Input Units
 
      R(18O)              	 1.99518e-03	         -4.995  permil    
-     R(13C)              	 1.10658e-02	        -10.234  permil    
-     R(14C)              	 4.96453e-13	         42.219  pmc       
+     R(13C)              	 1.10659e-02	        -10.227  permil    
+     R(14C)              	 4.96082e-13	         42.188  pmc       
      R(18O) H2O(l)       	 1.99518e-03	        -4.9965  permil    
      R(18O) OH-          	 1.92121e-03	        -41.884  permil    
      R(18O) H3O+         	 2.04132e-03	         18.011  permil    
-     R(18O) O2(aq)       	 1.99518e-03	        -4.9965  permil    
-     R(13C) CO2(aq)      	 1.09866e-02	        -17.317  permil    
-     R(14C) CO2(aq)      	 4.89367e-13	         41.617  pmc       
+     R(13C) CO2(aq)      	 1.09867e-02	        -17.311  permil    
+     R(14C) CO2(aq)      	 4.89002e-13	         41.586  pmc       
      R(18O) CO2(aq)      	 2.07915e-03	         36.877  permil    
      R(18O) HCO3-        	 1.99518e-03	        -4.9965  permil    
-     R(13C) HCO3-        	 1.10822e-02	        -8.7682  permil    
-     R(14C) HCO3-        	 4.97919e-13	         42.344  pmc       
+     R(13C) HCO3-        	 1.10822e-02	        -8.7616  permil    
+     R(14C) HCO3-        	 4.97547e-13	         42.312  pmc       
      R(18O) CO3-2        	 1.99518e-03	        -4.9965  permil    
-     R(13C) CO3-2        	 1.10663e-02	        -10.191  permil    
-     R(14C) CO3-2        	 4.96491e-13	         42.223  pmc       
+     R(13C) CO3-2        	 1.10663e-02	        -10.184  permil    
+     R(14C) CO3-2        	 4.96120e-13	         42.191  pmc       
+     R(13C) CH4(aq)      	 1.09867e-02	        -17.311  permil    
+     R(14C) CH4(aq)      	 4.89002e-13	         41.586  pmc       
      R(18O) Calcite      	 2.05262e-03	          23.65  permil    
-     R(13C) Calcite      	 1.11041e-02	        -6.8049  permil    
-     R(14C) Calcite      	 4.99893e-13	         42.512  pmc       
+     R(13C) Calcite      	 1.11042e-02	        -6.7983  permil    
+     R(14C) Calcite      	 4.99520e-13	          42.48  pmc       
 
 --------------------------------Isotope Alphas---------------------------------
 
@@ -2526,14 +2525,15 @@ Calcite                                     5.00e-04
 
 Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
 Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
-Alpha 18O O2(aq)/H2O(l)                           1   -2.2434e-09             0
 Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1   -1.5543e-12             0
+Alpha 18O HCO3-/H2O(l)                            1   -2.7756e-12             0
 Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
 Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1   -1.7615e-09             0
+Alpha 18O CO3-2/H2O(l)                            1   -1.6498e-09             0
 Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
 Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
+Alpha 13C CH4(aq)/CO2(aq)                         1    1.1102e-11             0
+Alpha 14C CH4(aq)/CO2(aq)                         1    8.8818e-13             0
 Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
 Alpha 13C Calcite/CO2(aq)                    1.0107        10.641        10.641
 Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
@@ -2545,52 +2545,52 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 	C                 5.840e-03   5.823e-03
 	Ca                2.451e-03   2.444e-03
 	[13C]             6.463e-05   6.444e-05
-	[14C]             2.899e-15   2.891e-15
+	[14C]             2.897e-15   2.889e-15
 	[18O]             1.109e-01   1.106e-01
 
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.989      Charge balance
-                                       pe  =  11.120      Adjusted to redox equilibrium
+                                       pe  =  -1.984      Adjusted to redox equilibrium
                         Activity of water  =   0.998
                  Ionic strength (mol/kgw)  =   7.138e-03
                        Mass of water (kg)  =   9.971e-01
                  Total alkalinity (eq/kg)  =   4.902e-03
                        Total CO2 (mol/kg)  =   5.840e-03
-                         Temperature (�C)  =  25.00
-                  Electrical balance (eq)  =   3.536e-13
+                         Temperature (°C)  =  25.00
+                  Electrical balance (eq)  =   1.829e-13
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
-                               Iterations  =  47 (148 overall)
+                               Iterations  =  47
                                   Total H  = 1.110126e+02
                                   Total O  = 5.540996e+01
 
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm�/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
    H3O+            1.111e-07   1.027e-07    -6.954    -6.989    -0.034      0.00
    OH-             1.063e-07   9.713e-08    -6.973    -7.013    -0.039     (0)  
    H2O             5.556e+01   9.980e-01     1.745    -0.001     0.000     18.07
-C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -123.468  -123.468     0.001     (0)  
+C(-4)         2.274e-19
+   CH4             2.274e-19   2.277e-19   -18.643   -18.643     0.001     (0)  
 C(4)          5.840e-03
    HCO3-           4.704e-03   4.303e-03    -2.328    -2.366    -0.039     (0)  
    CO2             9.959e-04   9.975e-04    -3.002    -3.001     0.001     (0)  
    CaHCO3+         9.933e-05   9.112e-05    -4.003    -4.040    -0.037     (0)  
-   HCO[18O]O-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    HCO2[18O]-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
+   HCO[18O]O-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    HC[18O]O2-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    CaCO3           5.461e-06   5.470e-06    -5.263    -5.262     0.001     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CO3-2           2.801e-06   1.963e-06    -5.553    -5.707    -0.155     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaCO2[18O]      3.269e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-   HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HCO[18O]2-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HC[18O]2O-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
+   HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    CO2[18O]-2      1.677e-08   1.175e-08    -7.776    -7.930    -0.155     (0)  
 Ca            2.451e-03
    Ca+2            2.345e-03   1.659e-03    -2.630    -2.780    -0.150     (0)  
@@ -2598,23 +2598,23 @@ Ca            2.451e-03
    CaCO3           5.461e-06   5.470e-06    -5.263    -5.262     0.001     (0)  
    CaH[13C]O3+     1.101e-06   1.010e-06    -5.958    -5.996    -0.037     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    Ca[13C]O3       6.043e-08   6.053e-08    -7.219    -7.218     0.001     (0)  
    CaCO2[18O]      3.269e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-H(0)          8.623e-40
-   H2              4.311e-40   4.319e-40   -39.365   -39.365     0.001     (0)  
-O(0)          4.463e-14
-   O2              2.223e-14   2.226e-14   -13.653   -13.652     0.001     (0)  
-   O[18O]          8.869e-17   8.883e-17   -16.052   -16.051     0.001     (0)  
-[13C](-4)     0.000e+00
-   [13C]H4         0.000e+00   0.000e+00  -125.428  -125.427     0.001     (0)  
+H(0)          1.387e-13
+   H2              6.933e-14   6.944e-14   -13.159   -13.158     0.001     (0)  
+O(0)          0.000e+00
+   O2              0.000e+00   0.000e+00   -66.066   -66.065     0.001     (0)  
+   O[18O]          0.000e+00   0.000e+00   -68.465   -68.464     0.001     (0)  
+[13C](-4)     2.498e-21
+   [13C]H4         2.498e-21   2.502e-21   -20.602   -20.602     0.001     (0)  
 [13C](4)      6.463e-05
    H[13C]O3-       5.213e-05   4.769e-05    -4.283    -4.322    -0.039     (0)  
    [13C]O2         1.094e-05   1.096e-05    -4.961    -4.960     0.001     (0)  
    CaH[13C]O3+     1.101e-06   1.010e-06    -5.958    -5.996    -0.037     (0)  
-   H[13C]O[18O]O-   1.040e-07   9.515e-08    -6.983    -7.022    -0.039     (0)  
    H[13C]O2[18O]-   1.040e-07   9.515e-08    -6.983    -7.022    -0.039     (0)  
+   H[13C]O[18O]O-   1.040e-07   9.515e-08    -6.983    -7.022    -0.039     (0)  
    H[13C][18O]O2-   1.040e-07   9.515e-08    -6.983    -7.022    -0.039     (0)  
    Ca[13C]O3       6.043e-08   6.053e-08    -7.219    -7.218     0.001     (0)  
    [13C]O[18O]     4.550e-08   4.557e-08    -7.342    -7.341     0.001     (0)  
@@ -2623,56 +2623,56 @@ O(0)          4.463e-14
    CaH[13C]O[18O]O+   2.196e-09   2.015e-09    -8.658    -8.696    -0.037     (0)  
    CaH[13C][18O]O2+   2.196e-09   2.015e-09    -8.658    -8.696    -0.037     (0)  
    Ca[13C]O2[18O]   3.617e-10   3.623e-10    -9.442    -9.441     0.001     (0)  
-   H[13C][18O]O[18O]-   2.075e-10   1.898e-10    -9.683    -9.722    -0.039     (0)  
-   H[13C][18O]2O-   2.075e-10   1.898e-10    -9.683    -9.722    -0.039     (0)  
    H[13C]O[18O]2-   2.075e-10   1.898e-10    -9.683    -9.722    -0.039     (0)  
+   H[13C][18O]2O-   2.075e-10   1.898e-10    -9.683    -9.722    -0.039     (0)  
+   H[13C][18O]O[18O]-   2.075e-10   1.898e-10    -9.683    -9.722    -0.039     (0)  
    [13C]O2[18O]-2   1.856e-10   1.300e-10    -9.732    -9.886    -0.155     (0)  
-[14C](-4)     0.000e+00
-   [14C]H4         0.000e+00   0.000e+00  -135.779  -135.778     0.001     (0)  
-[14C](4)      2.899e-15
-   H[14C]O3-       2.342e-15   2.143e-15   -14.630   -14.669    -0.039     (0)  
-   [14C]O2         4.874e-16   4.882e-16   -15.312   -15.311     0.001     (0)  
-   CaH[14C]O3+     4.946e-17   4.537e-17   -16.306   -16.343    -0.037     (0)  
-   H[14C][18O]O2-   4.673e-18   4.275e-18   -17.330   -17.369    -0.039     (0)  
-   H[14C]O[18O]O-   4.673e-18   4.275e-18   -17.330   -17.369    -0.039     (0)  
-   H[14C]O2[18O]-   4.673e-18   4.275e-18   -17.330   -17.369    -0.039     (0)  
-   Ca[14C]O3       2.711e-18   2.716e-18   -17.567   -17.566     0.001     (0)  
-   [14C]O[18O]     2.027e-18   2.030e-18   -17.693   -17.693     0.001     (0)  
-   [14C]O3-2       1.391e-18   9.744e-19   -17.857   -18.011    -0.155     (0)  
-   CaH[14C]O2[18O]+   9.868e-20   9.052e-20   -19.006   -19.043    -0.037     (0)  
-   CaH[14C][18O]O2+   9.868e-20   9.052e-20   -19.006   -19.043    -0.037     (0)  
-   CaH[14C]O[18O]O+   9.868e-20   9.052e-20   -19.006   -19.043    -0.037     (0)  
-   Ca[14C]O2[18O]   1.623e-20   1.626e-20   -19.790   -19.789     0.001     (0)  
-   H[14C][18O]2O-   9.323e-21   8.530e-21   -20.030   -20.069    -0.039     (0)  
-   H[14C][18O]O[18O]-   9.323e-21   8.530e-21   -20.030   -20.069    -0.039     (0)  
-   H[14C]O[18O]2-   9.323e-21   8.530e-21   -20.030   -20.069    -0.039     (0)  
-   [14C]O2[18O]-2   8.325e-21   5.832e-21   -20.080   -20.234    -0.155     (0)  
+[14C](-4)     1.112e-31
+   [14C]H4         1.112e-31   1.114e-31   -30.954   -30.953     0.001     (0)  
+[14C](4)      2.897e-15
+   H[14C]O3-       2.340e-15   2.141e-15   -14.631   -14.669    -0.039     (0)  
+   [14C]O2         4.870e-16   4.878e-16   -15.312   -15.312     0.001     (0)  
+   CaH[14C]O3+     4.942e-17   4.534e-17   -16.306   -16.344    -0.037     (0)  
+   H[14C]O2[18O]-   4.670e-18   4.272e-18   -17.331   -17.369    -0.039     (0)  
+   H[14C]O[18O]O-   4.670e-18   4.272e-18   -17.331   -17.369    -0.039     (0)  
+   H[14C][18O]O2-   4.670e-18   4.272e-18   -17.331   -17.369    -0.039     (0)  
+   Ca[14C]O3       2.709e-18   2.714e-18   -17.567   -17.566     0.001     (0)  
+   [14C]O[18O]     2.025e-18   2.028e-18   -17.694   -17.693     0.001     (0)  
+   [14C]O3-2       1.390e-18   9.736e-19   -17.857   -18.012    -0.155     (0)  
+   CaH[14C]O2[18O]+   9.861e-20   9.045e-20   -19.006   -19.044    -0.037     (0)  
+   CaH[14C]O[18O]O+   9.861e-20   9.045e-20   -19.006   -19.044    -0.037     (0)  
+   CaH[14C][18O]O2+   9.861e-20   9.045e-20   -19.006   -19.044    -0.037     (0)  
+   Ca[14C]O2[18O]   1.622e-20   1.624e-20   -19.790   -19.789     0.001     (0)  
+   H[14C]O[18O]2-   9.317e-21   8.523e-21   -20.031   -20.069    -0.039     (0)  
+   H[14C][18O]2O-   9.317e-21   8.523e-21   -20.031   -20.069    -0.039     (0)  
+   H[14C][18O]O[18O]-   9.317e-21   8.523e-21   -20.031   -20.069    -0.039     (0)  
+   [14C]O2[18O]-2   8.319e-21   5.828e-21   -20.080   -20.234    -0.155     (0)  
 [18O](-2)     1.109e-01
    H2[18O]         1.108e-01   1.991e-03    -0.955    -2.701    -1.746     (0)  
    HCO2[18O]-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
-   HC[18O]O2-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    HCO[18O]O-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
+   HC[18O]O2-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-[18O](0)      8.886e-17
-   O[18O]          8.869e-17   8.883e-17   -16.052   -16.051     0.001     (0)  
-   [18O]2          8.847e-20   8.862e-20   -19.053   -19.052     0.001     (0)  
+   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+[18O](0)      0.000e+00
+   O[18O]          0.000e+00   0.000e+00   -68.465   -68.464     0.001     (0)  
+   [18O]2          0.000e+00   0.000e+00   -71.466   -71.465     0.001     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
   [13C][18O]2(g)   -8.86    -10.36   -1.50  [13C][18O]2
-  [13C]H4(g)     -122.57   -125.43   -2.86  [13C]H4
+  [13C]H4(g)      -17.74    -20.60   -2.86  [13C]H4
   [13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
   [13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
   [14C][18O]2(g)  -19.21    -20.71   -1.50  [14C][18O]2
-  [14C]H4(g)     -132.92   -135.78   -2.86  [14C]H4
+  [14C]H4(g)      -28.09    -30.95   -2.86  [14C]H4
   [14C]O2(g)      -13.84    -15.31   -1.47  [14C]O2
   [14C]O[18O](g)  -16.22    -18.01   -1.79  [14C]O[18O]
-  [18O]2(g)       -16.76    -19.05   -2.29  [18O]2
+  [18O]2(g)       -69.17    -71.47   -2.29  [18O]2
   C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
   Ca[13C][18O]3(s) -10.03     -1.87    8.16  Ca[13C][18O]3
   Ca[13C]O2[18O](s)  -4.17      3.53    7.71  Ca[13C]O2[18O]
@@ -2686,14 +2686,14 @@ O(0)          4.463e-14
   CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
   CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
   Calcite          -0.01     -8.49   -8.48  CaCO3
-  CH4(g)         -120.61   -123.47   -2.86  CH4
+  CH4(g)          -15.78    -18.64   -2.86  CH4
   CO2(g)           -1.53     -3.00   -1.47  CO2
   CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-  H2(g)           -36.21    -39.36   -3.15  H2
+  H2(g)           -10.01    -13.16   -3.15  H2
   H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
   H2O(g)           -1.51     -0.00    1.51  H2O
-  O2(g)           -10.76    -13.65   -2.89  O2
-  O[18O](g)       -13.46    -16.35   -2.89  O[18O]
+  O2(g)           -63.17    -66.06   -2.89  O2
+  O[18O](g)       -65.87    -68.77   -2.89  O[18O]
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -2763,34 +2763,35 @@ Calcite                                     5.00e-04
                       Ca[13C]O2[18O](s)     3.36e-08     3.36e-08     6.73e-05
                       Ca[13C]O[18O]2(s)     6.90e-11     6.90e-11     1.38e-07
                        Ca[13C][18O]3(s)     4.72e-14     4.72e-14     9.45e-11
-                           Ca[14C]O3(s)     2.26e-16     2.26e-16     4.53e-13
+                           Ca[14C]O3(s)     2.26e-16     2.26e-16     4.52e-13
                       Ca[14C]O2[18O](s)     1.39e-18     1.39e-18     2.79e-15
                       Ca[14C]O[18O]2(s)     2.86e-21     2.86e-21     5.72e-18
-                       Ca[14C][18O]3(s)     1.96e-24     1.96e-24     3.91e-21
+                       Ca[14C][18O]3(s)     1.96e-24     1.95e-24     3.91e-21
 
 --------------------------------Isotope Ratios---------------------------------
 
             Isotope Ratio	       Ratio	    Input Units
 
      R(18O)              	 1.99518e-03	        -4.9948  permil    
-     R(13C)              	 1.10735e-02	        -9.5395  permil    
-     R(14C)              	 4.57349e-13	         38.894  pmc       
+     R(13C)              	 1.10736e-02	        -9.5335  permil    
+     R(14C)              	 4.57008e-13	         38.865  pmc       
      R(18O) H2O(l)       	 1.99518e-03	        -4.9963  permil    
      R(18O) OH-          	 1.92122e-03	        -41.883  permil    
      R(18O) H3O+         	 2.04132e-03	         18.011  permil    
-     R(18O) O2(aq)       	 1.99518e-03	        -4.9963  permil    
-     R(13C) CO2(aq)      	 1.09943e-02	        -16.628  permil    
-     R(14C) CO2(aq)      	 4.50822e-13	         38.339  pmc       
+     R(13C) CO2(aq)      	 1.09944e-02	        -16.622  permil    
+     R(14C) CO2(aq)      	 4.50485e-13	          38.31  pmc       
      R(18O) CO2(aq)      	 2.07915e-03	         36.877  permil    
      R(18O) HCO3-        	 1.99518e-03	        -4.9963  permil    
-     R(13C) HCO3-        	 1.10899e-02	        -8.0726  permil    
-     R(14C) HCO3-        	 4.58700e-13	         39.009  pmc       
+     R(13C) HCO3-        	 1.10900e-02	        -8.0665  permil    
+     R(14C) HCO3-        	 4.58358e-13	          38.98  pmc       
      R(18O) CO3-2        	 1.99518e-03	        -4.9963  permil    
-     R(13C) CO3-2        	 1.10740e-02	        -9.4961  permil    
-     R(14C) CO3-2        	 4.57385e-13	         38.897  pmc       
+     R(13C) CO3-2        	 1.10741e-02	        -9.4901  permil    
+     R(14C) CO3-2        	 4.57043e-13	         38.868  pmc       
+     R(13C) CH4(aq)      	 1.09944e-02	        -16.622  permil    
+     R(14C) CH4(aq)      	 4.50485e-13	          38.31  pmc       
      R(18O) Calcite      	 2.05262e-03	          23.65  permil    
-     R(13C) Calcite      	 1.11119e-02	        -6.1079  permil    
-     R(14C) Calcite      	 4.60519e-13	         39.164  pmc       
+     R(13C) Calcite      	 1.11120e-02	        -6.1019  permil    
+     R(14C) Calcite      	 4.60175e-13	         39.134  pmc       
 
 --------------------------------Isotope Alphas---------------------------------
 
@@ -2800,14 +2801,15 @@ Calcite                                     5.00e-04
 
 Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
 Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
-Alpha 18O O2(aq)/H2O(l)                           1   -2.2623e-09             0
 Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1   -4.3299e-12             0
+Alpha 18O HCO3-/H2O(l)                            1   -4.1078e-12             0
 Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
 Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1   -1.6007e-09             0
+Alpha 18O CO3-2/H2O(l)                            1   -1.6473e-09             0
 Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
 Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
+Alpha 13C CH4(aq)/CO2(aq)                         1   -1.2101e-11             0
+Alpha 14C CH4(aq)/CO2(aq)                         1   -1.0214e-11             0
 Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
 Alpha 13C Calcite/CO2(aq)                    1.0107        10.641        10.641
 Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
@@ -2819,42 +2821,42 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 	C                 5.840e-03   5.823e-03
 	Ca                2.451e-03   2.444e-03
 	[13C]             6.467e-05   6.448e-05
-	[14C]             2.671e-15   2.663e-15
+	[14C]             2.669e-15   2.661e-15
 	[18O]             1.109e-01   1.106e-01
 
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.989      Charge balance
-                                       pe  =  11.140      Adjusted to redox equilibrium
+                                       pe  =  -1.979      Adjusted to redox equilibrium
                         Activity of water  =   0.998
                  Ionic strength (mol/kgw)  =   7.138e-03
                        Mass of water (kg)  =   9.971e-01
                  Total alkalinity (eq/kg)  =   4.902e-03
                        Total CO2 (mol/kg)  =   5.840e-03
-                         Temperature (�C)  =  25.00
-                  Electrical balance (eq)  =   3.535e-13
+                         Temperature (°C)  =  25.00
+                  Electrical balance (eq)  =   1.828e-13
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
-                               Iterations  =  25
+                               Iterations  =  51
                                   Total H  = 1.110126e+02
                                   Total O  = 5.540996e+01
 
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm�/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
    H3O+            1.111e-07   1.027e-07    -6.954    -6.989    -0.034      0.00
    OH-             1.063e-07   9.713e-08    -6.973    -7.013    -0.039     (0)  
    H2O             5.556e+01   9.980e-01     1.745    -0.001     0.000     18.07
-C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -123.628  -123.628     0.001     (0)  
+C(-4)         2.099e-19
+   CH4             2.099e-19   2.102e-19   -18.678   -18.677     0.001     (0)  
 C(4)          5.840e-03
    HCO3-           4.704e-03   4.303e-03    -2.328    -2.366    -0.039     (0)  
    CO2             9.959e-04   9.975e-04    -3.002    -3.001     0.001     (0)  
    CaHCO3+         9.933e-05   9.112e-05    -4.003    -4.040    -0.037     (0)  
    HCO2[18O]-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
-   HC[18O]O2-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    HCO[18O]O-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
+   HC[18O]O2-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    CaCO3           5.461e-06   5.470e-06    -5.263    -5.262     0.001     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CO3-2           2.801e-06   1.963e-06    -5.553    -5.707    -0.155     (0)  
@@ -2862,112 +2864,112 @@ C(4)          5.840e-03
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaCO2[18O]      3.269e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-   HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HCO[18O]2-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HC[18O]2O-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
+   HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    CO2[18O]-2      1.677e-08   1.175e-08    -7.776    -7.930    -0.155     (0)  
 Ca            2.451e-03
    Ca+2            2.345e-03   1.659e-03    -2.630    -2.780    -0.150     (0)  
    CaHCO3+         9.933e-05   9.112e-05    -4.003    -4.040    -0.037     (0)  
    CaCO3           5.461e-06   5.470e-06    -5.263    -5.262     0.001     (0)  
-   CaH[13C]O3+     1.102e-06   1.010e-06    -5.958    -5.995    -0.037     (0)  
+   CaH[13C]O3+     1.102e-06   1.011e-06    -5.958    -5.995    -0.037     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   Ca[13C]O3       6.047e-08   6.057e-08    -7.218    -7.218     0.001     (0)  
+   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   Ca[13C]O3       6.048e-08   6.057e-08    -7.218    -7.218     0.001     (0)  
    CaCO2[18O]      3.269e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-H(0)          7.865e-40
-   H2              3.932e-40   3.939e-40   -39.405   -39.405     0.001     (0)  
-O(0)          5.364e-14
-   O2              2.672e-14   2.676e-14   -13.573   -13.573     0.001     (0)  
-   O[18O]          1.066e-16   1.068e-16   -15.972   -15.972     0.001     (0)  
-[13C](-4)     0.000e+00
-   [13C]H4         0.000e+00   0.000e+00  -125.587  -125.586     0.001     (0)  
+H(0)          1.359e-13
+   H2              6.796e-14   6.807e-14   -13.168   -13.167     0.001     (0)  
+O(0)          0.000e+00
+   O2              0.000e+00   0.000e+00   -66.048   -66.048     0.001     (0)  
+   O[18O]          0.000e+00   0.000e+00   -68.447   -68.447     0.001     (0)  
+[13C](-4)     2.308e-21
+   [13C]H4         2.308e-21   2.312e-21   -20.637   -20.636     0.001     (0)  
 [13C](4)      6.467e-05
    H[13C]O3-       5.217e-05   4.772e-05    -4.283    -4.321    -0.039     (0)  
    [13C]O2         1.095e-05   1.097e-05    -4.961    -4.960     0.001     (0)  
-   CaH[13C]O3+     1.102e-06   1.010e-06    -5.958    -5.995    -0.037     (0)  
+   CaH[13C]O3+     1.102e-06   1.011e-06    -5.958    -5.995    -0.037     (0)  
    H[13C]O2[18O]-   1.041e-07   9.522e-08    -6.983    -7.021    -0.039     (0)  
-   H[13C][18O]O2-   1.041e-07   9.522e-08    -6.983    -7.021    -0.039     (0)  
    H[13C]O[18O]O-   1.041e-07   9.522e-08    -6.983    -7.021    -0.039     (0)  
-   Ca[13C]O3       6.047e-08   6.057e-08    -7.218    -7.218     0.001     (0)  
+   H[13C][18O]O2-   1.041e-07   9.522e-08    -6.983    -7.021    -0.039     (0)  
+   Ca[13C]O3       6.048e-08   6.057e-08    -7.218    -7.218     0.001     (0)  
    [13C]O[18O]     4.553e-08   4.560e-08    -7.342    -7.341     0.001     (0)  
    [13C]O3-2       3.102e-08   2.173e-08    -7.508    -7.663    -0.155     (0)  
+   CaH[13C]O2[18O]+   2.198e-09   2.016e-09    -8.658    -8.695    -0.037     (0)  
    CaH[13C]O[18O]O+   2.198e-09   2.016e-09    -8.658    -8.695    -0.037     (0)  
    CaH[13C][18O]O2+   2.198e-09   2.016e-09    -8.658    -8.695    -0.037     (0)  
-   CaH[13C]O2[18O]+   2.198e-09   2.016e-09    -8.658    -8.695    -0.037     (0)  
    Ca[13C]O2[18O]   3.620e-10   3.626e-10    -9.441    -9.441     0.001     (0)  
-   H[13C][18O]O[18O]-   2.077e-10   1.900e-10    -9.683    -9.721    -0.039     (0)  
-   H[13C][18O]2O-   2.077e-10   1.900e-10    -9.683    -9.721    -0.039     (0)  
    H[13C]O[18O]2-   2.077e-10   1.900e-10    -9.683    -9.721    -0.039     (0)  
+   H[13C][18O]2O-   2.077e-10   1.900e-10    -9.683    -9.721    -0.039     (0)  
+   H[13C][18O]O[18O]-   2.077e-10   1.900e-10    -9.683    -9.721    -0.039     (0)  
    [13C]O2[18O]-2   1.857e-10   1.301e-10    -9.731    -9.886    -0.155     (0)  
-[14C](-4)     0.000e+00
-   [14C]H4         0.000e+00   0.000e+00  -135.974  -135.974     0.001     (0)  
-[14C](4)      2.671e-15
-   H[14C]O3-       2.158e-15   1.974e-15   -14.666   -14.705    -0.039     (0)  
-   [14C]O2         4.490e-16   4.497e-16   -15.348   -15.347     0.001     (0)  
-   CaH[14C]O3+     4.556e-17   4.180e-17   -16.341   -16.379    -0.037     (0)  
-   H[14C][18O]O2-   4.305e-18   3.938e-18   -17.366   -17.405    -0.039     (0)  
-   H[14C]O[18O]O-   4.305e-18   3.938e-18   -17.366   -17.405    -0.039     (0)  
-   H[14C]O2[18O]-   4.305e-18   3.938e-18   -17.366   -17.405    -0.039     (0)  
-   Ca[14C]O3       2.498e-18   2.502e-18   -17.602   -17.602     0.001     (0)  
-   [14C]O[18O]     1.867e-18   1.870e-18   -17.729   -17.728     0.001     (0)  
-   [14C]O3-2       1.281e-18   8.976e-19   -17.892   -18.047    -0.155     (0)  
-   CaH[14C]O2[18O]+   9.091e-20   8.339e-20   -19.041   -19.079    -0.037     (0)  
-   CaH[14C][18O]O2+   9.091e-20   8.339e-20   -19.041   -19.079    -0.037     (0)  
-   CaH[14C]O[18O]O+   9.091e-20   8.339e-20   -19.041   -19.079    -0.037     (0)  
-   Ca[14C]O2[18O]   1.495e-20   1.498e-20   -19.825   -19.825     0.001     (0)  
-   H[14C][18O]O[18O]-   8.589e-21   7.858e-21   -20.066   -20.105    -0.039     (0)  
-   H[14C]O[18O]2-   8.589e-21   7.858e-21   -20.066   -20.105    -0.039     (0)  
-   H[14C][18O]2O-   8.589e-21   7.858e-21   -20.066   -20.105    -0.039     (0)  
-   [14C]O2[18O]-2   7.669e-21   5.373e-21   -20.115   -20.270    -0.155     (0)  
+[14C](-4)     9.456e-32
+   [14C]H4         9.456e-32   9.471e-32   -31.024   -31.024     0.001     (0)  
+[14C](4)      2.669e-15
+   H[14C]O3-       2.156e-15   1.972e-15   -14.666   -14.705    -0.039     (0)  
+   [14C]O2         4.486e-16   4.494e-16   -15.348   -15.347     0.001     (0)  
+   CaH[14C]O3+     4.553e-17   4.176e-17   -16.342   -16.379    -0.037     (0)  
+   H[14C]O2[18O]-   4.302e-18   3.935e-18   -17.366   -17.405    -0.039     (0)  
+   H[14C]O[18O]O-   4.302e-18   3.935e-18   -17.366   -17.405    -0.039     (0)  
+   H[14C][18O]O2-   4.302e-18   3.935e-18   -17.366   -17.405    -0.039     (0)  
+   Ca[14C]O3       2.496e-18   2.500e-18   -17.603   -17.602     0.001     (0)  
+   [14C]O[18O]     1.866e-18   1.869e-18   -17.729   -17.728     0.001     (0)  
+   [14C]O3-2       1.280e-18   8.969e-19   -17.893   -18.047    -0.155     (0)  
+   CaH[14C]O2[18O]+   9.084e-20   8.333e-20   -19.042   -19.079    -0.037     (0)  
+   CaH[14C]O[18O]O+   9.084e-20   8.333e-20   -19.042   -19.079    -0.037     (0)  
+   CaH[14C][18O]O2+   9.084e-20   8.333e-20   -19.042   -19.079    -0.037     (0)  
+   Ca[14C]O2[18O]   1.494e-20   1.496e-20   -19.826   -19.825     0.001     (0)  
+   H[14C]O[18O]2-   8.583e-21   7.852e-21   -20.066   -20.105    -0.039     (0)  
+   H[14C][18O]2O-   8.583e-21   7.852e-21   -20.066   -20.105    -0.039     (0)  
+   H[14C][18O]O[18O]-   8.583e-21   7.852e-21   -20.066   -20.105    -0.039     (0)  
+   [14C]O2[18O]-2   7.664e-21   5.369e-21   -20.116   -20.270    -0.155     (0)  
 [18O](-2)     1.109e-01
    H2[18O]         1.108e-01   1.991e-03    -0.955    -2.701    -1.746     (0)  
    HCO2[18O]-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
-   HC[18O]O2-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    HCO[18O]O-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
+   HC[18O]O2-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-[18O](0)      1.068e-16
-   O[18O]          1.066e-16   1.068e-16   -15.972   -15.972     0.001     (0)  
-   [18O]2          1.063e-19   1.065e-19   -18.973   -18.973     0.001     (0)  
+[18O](0)      0.000e+00
+   O[18O]          0.000e+00   0.000e+00   -68.447   -68.447     0.001     (0)  
+   [18O]2          0.000e+00   0.000e+00   -71.448   -71.448     0.001     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
   [13C][18O]2(g)   -8.86    -10.36   -1.50  [13C][18O]2
-  [13C]H4(g)     -122.73   -125.59   -2.86  [13C]H4
+  [13C]H4(g)      -17.78    -20.64   -2.86  [13C]H4
   [13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
   [13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
   [14C][18O]2(g)  -19.24    -20.75   -1.50  [14C][18O]2
-  [14C]H4(g)     -133.11   -135.97   -2.86  [14C]H4
+  [14C]H4(g)      -28.16    -31.02   -2.86  [14C]H4
   [14C]O2(g)      -13.88    -15.35   -1.47  [14C]O2
   [14C]O[18O](g)  -16.26    -18.05   -1.79  [14C]O[18O]
-  [18O]2(g)       -16.68    -18.97   -2.29  [18O]2
+  [18O]2(g)       -69.16    -71.45   -2.29  [18O]2
   C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
   Ca[13C][18O]3(s) -10.02     -1.87    8.16  Ca[13C][18O]3
   Ca[13C]O2[18O](s)  -4.17      3.53    7.71  Ca[13C]O2[18O]
   Ca[13C]O3(s)     -1.96      6.23    8.20  Ca[13C]O3
   Ca[13C]O[18O]2(s)  -6.86      0.83    7.69  Ca[13C]O[18O]2
   Ca[14C][18O]3(s) -20.41    -12.25    8.15  Ca[14C][18O]3
-  Ca[14C]O2[18O](s) -14.55     -6.85    7.70  Ca[14C]O2[18O]
+  Ca[14C]O2[18O](s) -14.56     -6.85    7.70  Ca[14C]O2[18O]
   Ca[14C]O3(s)    -12.34     -4.15    8.19  Ca[14C]O3
   Ca[14C]O[18O]2(s) -17.24     -9.55    7.69  Ca[14C]O[18O]2
   CaC[18O]3(s)     -8.07      0.09    8.16  CaC[18O]3
   CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
   CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
   Calcite          -0.01     -8.49   -8.48  CaCO3
-  CH4(g)         -120.77   -123.63   -2.86  CH4
+  CH4(g)          -15.82    -18.68   -2.86  CH4
   CO2(g)           -1.53     -3.00   -1.47  CO2
   CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-  H2(g)           -36.25    -39.40   -3.15  H2
+  H2(g)           -10.02    -13.17   -3.15  H2
   H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
   H2O(g)           -1.51     -0.00    1.51  H2O
-  O2(g)           -10.68    -13.57   -2.89  O2
-  O[18O](g)       -13.38    -16.27   -2.89  O[18O]
+  O2(g)           -63.16    -66.05   -2.89  O2
+  O[18O](g)       -65.86    -68.75   -2.89  O[18O]
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -3037,34 +3039,35 @@ Calcite                                     5.00e-04
                       Ca[13C]O2[18O](s)     3.37e-08     3.37e-08     6.73e-05
                       Ca[13C]O[18O]2(s)     6.91e-11     6.91e-11     1.38e-07
                        Ca[13C][18O]3(s)     4.73e-14     4.73e-14     9.45e-11
-                           Ca[14C]O3(s)     2.09e-16     2.09e-16     4.17e-13
+                           Ca[14C]O3(s)     2.08e-16     2.08e-16     4.17e-13
                       Ca[14C]O2[18O](s)     1.28e-18     1.28e-18     2.57e-15
-                      Ca[14C]O[18O]2(s)     2.64e-21     2.64e-21     5.27e-18
-                       Ca[14C][18O]3(s)     1.00e-27     0.00e+00     2.00e-24
+                      Ca[14C]O[18O]2(s)     2.63e-21     2.63e-21     5.27e-18
+                       Ca[14C][18O]3(s)     1.80e-24     1.80e-24     3.60e-21
 
 --------------------------------Isotope Ratios---------------------------------
 
             Isotope Ratio	       Ratio	    Input Units
 
      R(18O)              	 1.99518e-03	        -4.9947  permil    
-     R(13C)              	 1.10807e-02	        -8.8995  permil    
-     R(14C)              	 4.21326e-13	          35.83  pmc       
+     R(13C)              	 1.10808e-02	        -8.8939  permil    
+     R(14C)              	 4.21011e-13	         35.804  pmc       
      R(18O) H2O(l)       	 1.99518e-03	        -4.9962  permil    
      R(18O) OH-          	 1.92122e-03	        -41.883  permil    
      R(18O) H3O+         	 2.04132e-03	         18.012  permil    
-     R(18O) O2(aq)       	 1.99518e-03	        -4.9962  permil    
-     R(13C) CO2(aq)      	 1.10014e-02	        -15.992  permil    
-     R(14C) CO2(aq)      	 4.15313e-13	         35.319  pmc       
+     R(13C) CO2(aq)      	 1.10015e-02	        -15.987  permil    
+     R(14C) CO2(aq)      	 4.15002e-13	         35.293  pmc       
      R(18O) CO2(aq)      	 2.07915e-03	         36.878  permil    
      R(18O) HCO3-        	 1.99518e-03	        -4.9962  permil    
-     R(13C) HCO3-        	 1.10971e-02	        -7.4316  permil    
-     R(14C) HCO3-        	 4.22570e-13	         35.936  pmc       
+     R(13C) HCO3-        	 1.10972e-02	        -7.4261  permil    
+     R(14C) HCO3-        	 4.22255e-13	         35.909  pmc       
      R(18O) CO3-2        	 1.99518e-03	        -4.9962  permil    
-     R(13C) CO3-2        	 1.10812e-02	        -8.8561  permil    
-     R(14C) CO3-2        	 4.21358e-13	         35.833  pmc       
+     R(13C) CO3-2        	 1.10812e-02	        -8.8505  permil    
+     R(14C) CO3-2        	 4.21044e-13	         35.806  pmc       
+     R(13C) CH4(aq)      	 1.10015e-02	        -15.987  permil    
+     R(14C) CH4(aq)      	 4.15002e-13	         35.293  pmc       
      R(18O) Calcite      	 2.05262e-03	          23.65  permil    
-     R(13C) Calcite      	 1.11191e-02	        -5.4657  permil    
-     R(14C) Calcite      	 4.24246e-13	         36.079  pmc       
+     R(13C) Calcite      	 1.11192e-02	        -5.4601  permil    
+     R(14C) Calcite      	 4.23929e-13	         36.052  pmc       
 
 --------------------------------Isotope Alphas---------------------------------
 
@@ -3074,14 +3077,15 @@ Calcite                                     5.00e-04
 
 Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
 Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
-Alpha 18O O2(aq)/H2O(l)                           1   -2.2752e-09             0
 Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1   -5.4401e-12             0
+Alpha 18O HCO3-/H2O(l)                            1    -5.218e-12             0
 Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
 Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1   -1.5922e-09             0
+Alpha 18O CO3-2/H2O(l)                            1   -1.7083e-09             0
 Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
 Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
+Alpha 13C CH4(aq)/CO2(aq)                         1   -1.5099e-11             0
+Alpha 14C CH4(aq)/CO2(aq)                         1   -1.3434e-11             0
 Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
 Alpha 13C Calcite/CO2(aq)                    1.0107        10.641        10.641
 Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
@@ -3093,52 +3097,52 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 	C                 5.840e-03   5.823e-03
 	Ca                2.451e-03   2.444e-03
 	[13C]             6.471e-05   6.453e-05
-	[14C]             2.461e-15   2.453e-15
+	[14C]             2.459e-15   2.452e-15
 	[18O]             1.109e-01   1.106e-01
 
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.989      Charge balance
-                                       pe  =  11.186      Adjusted to redox equilibrium
+                                       pe  =  -1.882      Adjusted to redox equilibrium
                         Activity of water  =   0.998
                  Ionic strength (mol/kgw)  =   7.138e-03
                        Mass of water (kg)  =   9.971e-01
                  Total alkalinity (eq/kg)  =   4.902e-03
                        Total CO2 (mol/kg)  =   5.840e-03
-                         Temperature (�C)  =  25.00
-                  Electrical balance (eq)  =   3.535e-13
+                         Temperature (°C)  =  25.00
+                  Electrical balance (eq)  =   1.828e-13
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
-                               Iterations  =  21
+                               Iterations  =  56
                                   Total H  = 1.110126e+02
                                   Total O  = 5.540996e+01
 
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm�/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
    H3O+            1.111e-07   1.027e-07    -6.954    -6.989    -0.034      0.00
    OH-             1.063e-07   9.713e-08    -6.973    -7.013    -0.039     (0)  
    H2O             5.556e+01   9.980e-01     1.745    -0.001     0.000     18.07
-C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -123.996  -123.995     0.001     (0)  
+C(-4)         3.521e-20
+   CH4             3.521e-20   3.527e-20   -19.453   -19.453     0.001     (0)  
 C(4)          5.840e-03
    HCO3-           4.704e-03   4.303e-03    -2.328    -2.366    -0.039     (0)  
    CO2             9.959e-04   9.975e-04    -3.002    -3.001     0.001     (0)  
    CaHCO3+         9.933e-05   9.112e-05    -4.003    -4.040    -0.037     (0)  
-   HC[18O]O2-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    HCO2[18O]-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
+   HCO[18O]O-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
+   HC[18O]O2-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    CaCO3           5.461e-06   5.470e-06    -5.263    -5.262     0.001     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CO3-2           2.801e-06   1.962e-06    -5.553    -5.707    -0.155     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaCO2[18O]      3.269e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-   HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HCO[18O]2-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HC[18O]2O-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
+   HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    CO2[18O]-2      1.677e-08   1.175e-08    -7.776    -7.930    -0.155     (0)  
 Ca            2.451e-03
    Ca+2            2.345e-03   1.659e-03    -2.630    -2.780    -0.150     (0)  
@@ -3146,81 +3150,81 @@ Ca            2.451e-03
    CaCO3           5.461e-06   5.470e-06    -5.263    -5.262     0.001     (0)  
    CaH[13C]O3+     1.102e-06   1.011e-06    -5.958    -5.995    -0.037     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    Ca[13C]O3       6.051e-08   6.061e-08    -7.218    -7.217     0.001     (0)  
    CaCO2[18O]      3.269e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-H(0)          6.364e-40
-   H2              3.182e-40   3.187e-40   -39.497   -39.497     0.001     (0)  
-O(0)          8.194e-14
-   O2              4.081e-14   4.088e-14   -13.389   -13.389     0.001     (0)  
-   O[18O]          1.628e-16   1.631e-16   -15.788   -15.788     0.001     (0)  
-[13C](-4)     0.000e+00
-   [13C]H4         0.000e+00   0.000e+00  -125.955  -125.954     0.001     (0)  
+H(0)          8.698e-14
+   H2              4.349e-14   4.356e-14   -13.362   -13.361     0.001     (0)  
+O(0)          0.000e+00
+   O2              0.000e+00   0.000e+00   -65.661   -65.660     0.001     (0)  
+   O[18O]          0.000e+00   0.000e+00   -68.060   -68.059     0.001     (0)  
+[13C](-4)     3.874e-22
+   [13C]H4         3.874e-22   3.881e-22   -21.412   -21.411     0.001     (0)  
 [13C](4)      6.471e-05
-   H[13C]O3-       5.220e-05   4.775e-05    -4.282    -4.321    -0.039     (0)  
+   H[13C]O3-       5.220e-05   4.776e-05    -4.282    -4.321    -0.039     (0)  
    [13C]O2         1.096e-05   1.097e-05    -4.960    -4.960     0.001     (0)  
    CaH[13C]O3+     1.102e-06   1.011e-06    -5.958    -5.995    -0.037     (0)  
-   H[13C][18O]O2-   1.041e-07   9.528e-08    -6.982    -7.021    -0.039     (0)  
-   H[13C]O[18O]O-   1.041e-07   9.528e-08    -6.982    -7.021    -0.039     (0)  
    H[13C]O2[18O]-   1.041e-07   9.528e-08    -6.982    -7.021    -0.039     (0)  
+   H[13C]O[18O]O-   1.041e-07   9.528e-08    -6.982    -7.021    -0.039     (0)  
+   H[13C][18O]O2-   1.041e-07   9.528e-08    -6.982    -7.021    -0.039     (0)  
    Ca[13C]O3       6.051e-08   6.061e-08    -7.218    -7.217     0.001     (0)  
    [13C]O[18O]     4.556e-08   4.563e-08    -7.341    -7.341     0.001     (0)  
    [13C]O3-2       3.104e-08   2.175e-08    -7.508    -7.663    -0.155     (0)  
-   CaH[13C][18O]O2+   2.199e-09   2.017e-09    -8.658    -8.695    -0.037     (0)  
    CaH[13C]O2[18O]+   2.199e-09   2.017e-09    -8.658    -8.695    -0.037     (0)  
    CaH[13C]O[18O]O+   2.199e-09   2.017e-09    -8.658    -8.695    -0.037     (0)  
+   CaH[13C][18O]O2+   2.199e-09   2.017e-09    -8.658    -8.695    -0.037     (0)  
    Ca[13C]O2[18O]   3.622e-10   3.628e-10    -9.441    -9.440     0.001     (0)  
-   H[13C][18O]O[18O]-   2.078e-10   1.901e-10    -9.682    -9.721    -0.039     (0)  
-   H[13C][18O]2O-   2.078e-10   1.901e-10    -9.682    -9.721    -0.039     (0)  
    H[13C]O[18O]2-   2.078e-10   1.901e-10    -9.682    -9.721    -0.039     (0)  
+   H[13C][18O]2O-   2.078e-10   1.901e-10    -9.682    -9.721    -0.039     (0)  
+   H[13C][18O]O[18O]-   2.078e-10   1.901e-10    -9.682    -9.721    -0.039     (0)  
    [13C]O2[18O]-2   1.858e-10   1.302e-10    -9.731    -9.886    -0.155     (0)  
-[14C](-4)     0.000e+00
-   [14C]H4         0.000e+00   0.000e+00  -136.378  -136.377     0.001     (0)  
-[14C](4)      2.461e-15
-   H[14C]O3-       1.988e-15   1.818e-15   -14.702   -14.740    -0.039     (0)  
-   [14C]O2         4.136e-16   4.143e-16   -15.383   -15.383     0.001     (0)  
-   CaH[14C]O3+     4.197e-17   3.850e-17   -16.377   -16.414    -0.037     (0)  
-   H[14C][18O]O2-   3.966e-18   3.628e-18   -17.402   -17.440    -0.039     (0)  
-   H[14C]O[18O]O-   3.966e-18   3.628e-18   -17.402   -17.440    -0.039     (0)  
-   H[14C]O2[18O]-   3.966e-18   3.628e-18   -17.402   -17.440    -0.039     (0)  
-   Ca[14C]O3       2.301e-18   2.305e-18   -17.638   -17.637     0.001     (0)  
-   [14C]O[18O]     1.720e-18   1.723e-18   -17.765   -17.764     0.001     (0)  
-   [14C]O3-2       1.180e-18   8.269e-19   -17.928   -18.083    -0.155     (0)  
-   CaH[14C]O2[18O]+   8.374e-20   7.682e-20   -19.077   -19.115    -0.037     (0)  
-   CaH[14C][18O]O2+   8.374e-20   7.682e-20   -19.077   -19.115    -0.037     (0)  
-   CaH[14C]O[18O]O+   8.374e-20   7.682e-20   -19.077   -19.115    -0.037     (0)  
-   Ca[14C]O2[18O]   1.377e-20   1.380e-20   -19.861   -19.860     0.001     (0)  
-   H[14C]O[18O]2-   7.912e-21   7.239e-21   -20.102   -20.140    -0.039     (0)  
-   H[14C][18O]2O-   7.912e-21   7.239e-21   -20.102   -20.140    -0.039     (0)  
-   H[14C][18O]O[18O]-   7.912e-21   7.239e-21   -20.102   -20.140    -0.039     (0)  
-   [14C]O2[18O]-2   7.065e-21   4.950e-21   -20.151   -20.305    -0.155     (0)  
+[14C](-4)     1.461e-32
+   [14C]H4         1.461e-32   1.464e-32   -31.835   -31.835     0.001     (0)  
+[14C](4)      2.459e-15
+   H[14C]O3-       1.986e-15   1.817e-15   -14.702   -14.741    -0.039     (0)  
+   [14C]O2         4.133e-16   4.140e-16   -15.384   -15.383     0.001     (0)  
+   CaH[14C]O3+     4.194e-17   3.847e-17   -16.377   -16.415    -0.037     (0)  
+   H[14C]O2[18O]-   3.963e-18   3.625e-18   -17.402   -17.441    -0.039     (0)  
+   H[14C]O[18O]O-   3.963e-18   3.625e-18   -17.402   -17.441    -0.039     (0)  
+   H[14C][18O]O2-   3.963e-18   3.625e-18   -17.402   -17.441    -0.039     (0)  
+   Ca[14C]O3       2.299e-18   2.303e-18   -17.638   -17.638     0.001     (0)  
+   [14C]O[18O]     1.719e-18   1.721e-18   -17.765   -17.764     0.001     (0)  
+   [14C]O3-2       1.179e-18   8.263e-19   -17.928   -18.083    -0.155     (0)  
+   CaH[14C]O2[18O]+   8.368e-20   7.676e-20   -19.077   -19.115    -0.037     (0)  
+   CaH[14C]O[18O]O+   8.368e-20   7.676e-20   -19.077   -19.115    -0.037     (0)  
+   CaH[14C][18O]O2+   8.368e-20   7.676e-20   -19.077   -19.115    -0.037     (0)  
+   Ca[14C]O2[18O]   1.376e-20   1.379e-20   -19.861   -19.861     0.001     (0)  
+   H[14C]O[18O]2-   7.907e-21   7.233e-21   -20.102   -20.141    -0.039     (0)  
+   H[14C][18O]2O-   7.907e-21   7.233e-21   -20.102   -20.141    -0.039     (0)  
+   H[14C][18O]O[18O]-   7.907e-21   7.233e-21   -20.102   -20.141    -0.039     (0)  
+   [14C]O2[18O]-2   7.060e-21   4.946e-21   -20.151   -20.306    -0.155     (0)  
 [18O](-2)     1.109e-01
    H2[18O]         1.108e-01   1.991e-03    -0.955    -2.701    -1.746     (0)  
    HCO2[18O]-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
-   HC[18O]O2-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    HCO[18O]O-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
+   HC[18O]O2-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-[18O](0)      1.632e-16
-   O[18O]          1.628e-16   1.631e-16   -15.788   -15.788     0.001     (0)  
-   [18O]2          1.624e-19   1.627e-19   -18.789   -18.789     0.001     (0)  
+   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+[18O](0)      0.000e+00
+   O[18O]          0.000e+00   0.000e+00   -68.060   -68.059     0.001     (0)  
+   [18O]2          0.000e+00   0.000e+00   -71.061   -71.060     0.001     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
   [13C][18O]2(g)   -8.86    -10.36   -1.50  [13C][18O]2
-  [13C]H4(g)     -123.09   -125.95   -2.86  [13C]H4
+  [13C]H4(g)      -18.55    -21.41   -2.86  [13C]H4
   [13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
   [13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
   [14C][18O]2(g)  -19.28    -20.78   -1.50  [14C][18O]2
-  [14C]H4(g)     -133.52   -136.38   -2.86  [14C]H4
+  [14C]H4(g)      -28.97    -31.83   -2.86  [14C]H4
   [14C]O2(g)      -13.91    -15.38   -1.47  [14C]O2
   [14C]O[18O](g)  -16.30    -18.08   -1.79  [14C]O[18O]
-  [18O]2(g)       -16.50    -18.79   -2.29  [18O]2
+  [18O]2(g)       -68.77    -71.06   -2.29  [18O]2
   C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
   Ca[13C][18O]3(s) -10.02     -1.87    8.16  Ca[13C][18O]3
   Ca[13C]O2[18O](s)  -4.17      3.53    7.71  Ca[13C]O2[18O]
@@ -3234,14 +3238,14 @@ O(0)          8.194e-14
   CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
   CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
   Calcite          -0.01     -8.49   -8.48  CaCO3
-  CH4(g)         -121.14   -124.00   -2.86  CH4
+  CH4(g)          -16.59    -19.45   -2.86  CH4
   CO2(g)           -1.53     -3.00   -1.47  CO2
   CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-  H2(g)           -36.35    -39.50   -3.15  H2
+  H2(g)           -10.21    -13.36   -3.15  H2
   H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
   H2O(g)           -1.51     -0.00    1.51  H2O
-  O2(g)           -10.50    -13.39   -2.89  O2
-  O[18O](g)       -13.20    -16.09   -2.89  O[18O]
+  O2(g)           -62.77    -65.66   -2.89  O2
+  O[18O](g)       -65.47    -68.36   -2.89  O[18O]
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -3265,12 +3269,6 @@ Beginning of batch-reaction calculations.
 
 Reaction step 1.
 
-WARNING: Maximum iterations exceeded, 100
-
-WARNING: Numerical method failed with this set of convergence parameters.
-
-WARNING: Trying reduced tolerance 1e-16 ...
-
 Using solution 1.	Solution after simulation 18.
 Using solid solution assemblage 1.	With [14C]
 Using reaction 1.	
@@ -3318,33 +3316,34 @@ Calcite                                     5.00e-04
                       Ca[13C]O[18O]2(s)     6.91e-11     6.91e-11     1.38e-07
                        Ca[13C][18O]3(s)     4.73e-14     4.73e-14     9.46e-11
                            Ca[14C]O3(s)     1.92e-16     1.92e-16     3.84e-13
-                      Ca[14C]O2[18O](s)     1.18e-18     1.18e-18     2.37e-15
-                      Ca[14C]O[18O]2(s)     2.43e-21     2.43e-21     4.86e-18
-                       Ca[14C][18O]3(s)     1.00e-27     0.00e+00     2.00e-24
+                      Ca[14C]O2[18O](s)     1.18e-18     1.18e-18     2.36e-15
+                      Ca[14C]O[18O]2(s)     2.43e-21     2.43e-21     4.85e-18
+                       Ca[14C][18O]3(s)     1.66e-24     1.66e-24     3.32e-21
 
 --------------------------------Isotope Ratios---------------------------------
 
             Isotope Ratio	       Ratio	    Input Units
 
      R(18O)              	 1.99518e-03	        -4.9946  permil    
-     R(13C)              	 1.10873e-02	        -8.3097  permil    
-     R(14C)              	 3.88140e-13	         33.008  pmc       
+     R(13C)              	 1.10874e-02	        -8.3046  permil    
+     R(14C)              	 3.87850e-13	         32.984  pmc       
      R(18O) H2O(l)       	 1.99518e-03	        -4.9961  permil    
      R(18O) OH-          	 1.92122e-03	        -41.883  permil    
      R(18O) H3O+         	 2.04132e-03	         18.012  permil    
-     R(18O) O2(aq)       	 1.99518e-03	        -4.9961  permil    
-     R(13C) CO2(aq)      	 1.10079e-02	        -15.407  permil    
-     R(14C) CO2(aq)      	 3.82600e-13	         32.537  pmc       
+     R(13C) CO2(aq)      	 1.10080e-02	        -15.402  permil    
+     R(14C) CO2(aq)      	 3.82314e-13	         32.513  pmc       
      R(18O) CO2(aq)      	 2.07915e-03	         36.878  permil    
      R(18O) HCO3-        	 1.99518e-03	        -4.9961  permil    
-     R(13C) HCO3-        	 1.11037e-02	         -6.841  permil    
-     R(14C) HCO3-        	 3.89286e-13	         33.106  pmc       
+     R(13C) HCO3-        	 1.11038e-02	        -6.8359  permil    
+     R(14C) HCO3-        	 3.88995e-13	         33.081  pmc       
      R(18O) CO3-2        	 1.99518e-03	        -4.9961  permil    
-     R(13C) CO3-2        	 1.10878e-02	        -8.2663  permil    
-     R(14C) CO3-2        	 3.88170e-13	         33.011  pmc       
+     R(13C) CO3-2        	 1.10878e-02	        -8.2611  permil    
+     R(14C) CO3-2        	 3.87880e-13	         32.986  pmc       
+     R(13C) CH4(aq)      	 1.10080e-02	        -15.402  permil    
+     R(14C) CH4(aq)      	 3.82314e-13	         32.513  pmc       
      R(18O) Calcite      	 2.05262e-03	          23.65  permil    
-     R(13C) Calcite      	 1.11257e-02	        -4.8739  permil    
-     R(14C) Calcite      	 3.90830e-13	         33.237  pmc       
+     R(13C) Calcite      	 1.11258e-02	        -4.8688  permil    
+     R(14C) Calcite      	 3.90538e-13	         33.212  pmc       
 
 --------------------------------Isotope Alphas---------------------------------
 
@@ -3354,14 +3353,15 @@ Calcite                                     5.00e-04
 
 Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
 Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
-Alpha 18O O2(aq)/H2O(l)                           1   -2.2832e-09             0
 Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1    -4.774e-12             0
+Alpha 18O HCO3-/H2O(l)                            1             0             0
 Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
 Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1   -1.5939e-09             0
+Alpha 18O CO3-2/H2O(l)                            1   -1.5409e-09             0
 Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
 Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
+Alpha 13C CH4(aq)/CO2(aq)                         1     9.992e-12             0
+Alpha 14C CH4(aq)/CO2(aq)                         1    1.2212e-11             0
 Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
 Alpha 13C Calcite/CO2(aq)                    1.0107        10.641        10.641
 Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
@@ -3373,41 +3373,41 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 	C                 5.840e-03   5.823e-03
 	Ca                2.451e-03   2.444e-03
 	[13C]             6.475e-05   6.456e-05
-	[14C]             2.267e-15   2.260e-15
+	[14C]             2.265e-15   2.259e-15
 	[18O]             1.109e-01   1.106e-01
 
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.989      Charge balance
-                                       pe  =  11.208      Adjusted to redox equilibrium
+                                       pe  =  -1.901      Adjusted to redox equilibrium
                         Activity of water  =   0.998
                  Ionic strength (mol/kgw)  =   7.138e-03
                        Mass of water (kg)  =   9.971e-01
                  Total alkalinity (eq/kg)  =   4.902e-03
                        Total CO2 (mol/kg)  =   5.840e-03
-                         Temperature (�C)  =  25.00
-                  Electrical balance (eq)  =   3.535e-13
+                         Temperature (°C)  =  25.00
+                  Electrical balance (eq)  =   1.828e-13
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
-                               Iterations  =  36 (137 overall)
+                               Iterations  =  77
                                   Total H  = 1.110126e+02
                                   Total O  = 5.540996e+01
 
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm�/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
    H3O+            1.111e-07   1.027e-07    -6.954    -6.989    -0.034      0.00
    OH-             1.063e-07   9.713e-08    -6.973    -7.013    -0.039     (0)  
    H2O             5.556e+01   9.980e-01     1.745    -0.001     0.000     18.07
-C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -124.174  -124.173     0.001     (0)  
+C(-4)         5.008e-20
+   CH4             5.008e-20   5.016e-20   -19.300   -19.300     0.001     (0)  
 C(4)          5.840e-03
    HCO3-           4.704e-03   4.303e-03    -2.328    -2.366    -0.039     (0)  
    CO2             9.959e-04   9.975e-04    -3.002    -3.001     0.001     (0)  
    CaHCO3+         9.933e-05   9.112e-05    -4.003    -4.040    -0.037     (0)  
-   HCO[18O]O-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    HCO2[18O]-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
+   HCO[18O]O-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    HC[18O]O2-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    CaCO3           5.461e-06   5.470e-06    -5.263    -5.262     0.001     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
@@ -3416,9 +3416,9 @@ C(4)          5.840e-03
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaCO2[18O]      3.269e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-   HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HCO[18O]2-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HC[18O]2O-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
+   HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    CO2[18O]-2      1.677e-08   1.175e-08    -7.776    -7.930    -0.155     (0)  
 Ca            2.451e-03
    Ca+2            2.345e-03   1.659e-03    -2.630    -2.780    -0.150     (0)  
@@ -3426,81 +3426,81 @@ Ca            2.451e-03
    CaCO3           5.461e-06   5.470e-06    -5.263    -5.262     0.001     (0)  
    CaH[13C]O3+     1.103e-06   1.012e-06    -5.957    -5.995    -0.037     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    Ca[13C]O3       6.055e-08   6.065e-08    -7.218    -7.217     0.001     (0)  
    CaCO2[18O]      3.269e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-H(0)          5.746e-40
-   H2              2.873e-40   2.878e-40   -39.542   -39.541     0.001     (0)  
-O(0)          1.005e-13
-   O2              5.005e-14   5.014e-14   -13.301   -13.300     0.001     (0)  
-   O[18O]          1.997e-16   2.001e-16   -15.700   -15.699     0.001     (0)  
-[13C](-4)     0.000e+00
-   [13C]H4         0.000e+00   0.000e+00  -126.132  -126.131     0.001     (0)  
+H(0)          9.499e-14
+   H2              4.749e-14   4.757e-14   -13.323   -13.323     0.001     (0)  
+O(0)          0.000e+00
+   O2              0.000e+00   0.000e+00   -65.737   -65.736     0.001     (0)  
+   O[18O]          0.000e+00   0.000e+00   -68.136   -68.135     0.001     (0)  
+[13C](-4)     5.513e-22
+   [13C]H4         5.513e-22   5.522e-22   -21.259   -21.258     0.001     (0)  
 [13C](4)      6.475e-05
    H[13C]O3-       5.223e-05   4.778e-05    -4.282    -4.321    -0.039     (0)  
    [13C]O2         1.096e-05   1.098e-05    -4.960    -4.959     0.001     (0)  
    CaH[13C]O3+     1.103e-06   1.012e-06    -5.957    -5.995    -0.037     (0)  
-   H[13C]O[18O]O-   1.042e-07   9.534e-08    -6.982    -7.021    -0.039     (0)  
    H[13C]O2[18O]-   1.042e-07   9.534e-08    -6.982    -7.021    -0.039     (0)  
+   H[13C]O[18O]O-   1.042e-07   9.534e-08    -6.982    -7.021    -0.039     (0)  
    H[13C][18O]O2-   1.042e-07   9.534e-08    -6.982    -7.021    -0.039     (0)  
    Ca[13C]O3       6.055e-08   6.065e-08    -7.218    -7.217     0.001     (0)  
-   [13C]O[18O]     4.558e-08   4.566e-08    -7.341    -7.340     0.001     (0)  
+   [13C]O[18O]     4.559e-08   4.566e-08    -7.341    -7.340     0.001     (0)  
    [13C]O3-2       3.106e-08   2.176e-08    -7.508    -7.662    -0.155     (0)  
    CaH[13C]O2[18O]+   2.201e-09   2.019e-09    -8.657    -8.695    -0.037     (0)  
    CaH[13C]O[18O]O+   2.201e-09   2.019e-09    -8.657    -8.695    -0.037     (0)  
    CaH[13C][18O]O2+   2.201e-09   2.019e-09    -8.657    -8.695    -0.037     (0)  
    Ca[13C]O2[18O]   3.624e-10   3.630e-10    -9.441    -9.440     0.001     (0)  
-   H[13C][18O]O[18O]-   2.079e-10   1.902e-10    -9.682    -9.721    -0.039     (0)  
-   H[13C][18O]2O-   2.079e-10   1.902e-10    -9.682    -9.721    -0.039     (0)  
    H[13C]O[18O]2-   2.079e-10   1.902e-10    -9.682    -9.721    -0.039     (0)  
+   H[13C][18O]2O-   2.079e-10   1.902e-10    -9.682    -9.721    -0.039     (0)  
+   H[13C][18O]O[18O]-   2.079e-10   1.902e-10    -9.682    -9.721    -0.039     (0)  
    [13C]O2[18O]-2   1.859e-10   1.302e-10    -9.731    -9.885    -0.155     (0)  
-[14C](-4)     0.000e+00
-   [14C]H4         0.000e+00   0.000e+00  -136.591  -136.590     0.001     (0)  
-[14C](4)      2.267e-15
-   H[14C]O3-       1.831e-15   1.675e-15   -14.737   -14.776    -0.039     (0)  
-   [14C]O2         3.810e-16   3.816e-16   -15.419   -15.418     0.001     (0)  
-   CaH[14C]O3+     3.867e-17   3.547e-17   -16.413   -16.450    -0.037     (0)  
-   H[14C][18O]O2-   3.653e-18   3.342e-18   -17.437   -17.476    -0.039     (0)  
-   H[14C]O[18O]O-   3.653e-18   3.342e-18   -17.437   -17.476    -0.039     (0)  
-   H[14C]O2[18O]-   3.653e-18   3.342e-18   -17.437   -17.476    -0.039     (0)  
-   Ca[14C]O3       2.120e-18   2.123e-18   -17.674   -17.673     0.001     (0)  
-   [14C]O[18O]     1.584e-18   1.587e-18   -17.800   -17.799     0.001     (0)  
-   [14C]O3-2       1.087e-18   7.618e-19   -17.964   -18.118    -0.155     (0)  
-   CaH[14C]O2[18O]+   7.715e-20   7.077e-20   -19.113   -19.150    -0.037     (0)  
-   CaH[14C][18O]O2+   7.715e-20   7.077e-20   -19.113   -19.150    -0.037     (0)  
-   CaH[14C]O[18O]O+   7.715e-20   7.077e-20   -19.113   -19.150    -0.037     (0)  
-   Ca[14C]O2[18O]   1.269e-20   1.271e-20   -19.897   -19.896     0.001     (0)  
-   H[14C][18O]2O-   7.289e-21   6.669e-21   -20.137   -20.176    -0.039     (0)  
-   H[14C][18O]O[18O]-   7.289e-21   6.669e-21   -20.137   -20.176    -0.039     (0)  
-   H[14C]O[18O]2-   7.289e-21   6.669e-21   -20.137   -20.176    -0.039     (0)  
-   [14C]O2[18O]-2   6.509e-21   4.560e-21   -20.187   -20.341    -0.155     (0)  
+[14C](-4)     1.915e-32
+   [14C]H4         1.915e-32   1.918e-32   -31.718   -31.717     0.001     (0)  
+[14C](4)      2.265e-15
+   H[14C]O3-       1.830e-15   1.674e-15   -14.738   -14.776    -0.039     (0)  
+   [14C]O2         3.807e-16   3.814e-16   -15.419   -15.419     0.001     (0)  
+   CaH[14C]O3+     3.864e-17   3.544e-17   -16.413   -16.450    -0.037     (0)  
+   H[14C]O2[18O]-   3.651e-18   3.340e-18   -17.438   -17.476    -0.039     (0)  
+   H[14C]O[18O]O-   3.651e-18   3.340e-18   -17.438   -17.476    -0.039     (0)  
+   H[14C][18O]O2-   3.651e-18   3.340e-18   -17.438   -17.476    -0.039     (0)  
+   Ca[14C]O3       2.118e-18   2.122e-18   -17.674   -17.673     0.001     (0)  
+   [14C]O[18O]     1.583e-18   1.586e-18   -17.800   -17.800     0.001     (0)  
+   [14C]O3-2       1.087e-18   7.612e-19   -17.964   -18.118    -0.155     (0)  
+   CaH[14C]O2[18O]+   7.709e-20   7.072e-20   -19.113   -19.150    -0.037     (0)  
+   CaH[14C]O[18O]O+   7.709e-20   7.072e-20   -19.113   -19.150    -0.037     (0)  
+   CaH[14C][18O]O2+   7.709e-20   7.072e-20   -19.113   -19.150    -0.037     (0)  
+   Ca[14C]O2[18O]   1.268e-20   1.270e-20   -19.897   -19.896     0.001     (0)  
+   H[14C]O[18O]2-   7.284e-21   6.664e-21   -20.138   -20.176    -0.039     (0)  
+   H[14C][18O]2O-   7.284e-21   6.664e-21   -20.138   -20.176    -0.039     (0)  
+   H[14C][18O]O[18O]-   7.284e-21   6.664e-21   -20.138   -20.176    -0.039     (0)  
+   [14C]O2[18O]-2   6.504e-21   4.556e-21   -20.187   -20.341    -0.155     (0)  
 [18O](-2)     1.109e-01
    H2[18O]         1.108e-01   1.991e-03    -0.955    -2.701    -1.746     (0)  
    HCO2[18O]-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
-   HC[18O]O2-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    HCO[18O]O-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
+   HC[18O]O2-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-[18O](0)      2.001e-16
-   O[18O]          1.997e-16   2.001e-16   -15.700   -15.699     0.001     (0)  
-   [18O]2          1.992e-19   1.996e-19   -18.701   -18.700     0.001     (0)  
+[18O](0)      0.000e+00
+   O[18O]          0.000e+00   0.000e+00   -68.136   -68.135     0.001     (0)  
+   [18O]2          0.000e+00   0.000e+00   -71.137   -71.137     0.001     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
   [13C][18O]2(g)   -8.86    -10.36   -1.50  [13C][18O]2
-  [13C]H4(g)     -123.27   -126.13   -2.86  [13C]H4
+  [13C]H4(g)      -18.40    -21.26   -2.86  [13C]H4
   [13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
   [13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
-  [14C][18O]2(g)  -19.31    -20.82   -1.50  [14C][18O]2
-  [14C]H4(g)     -133.73   -136.59   -2.86  [14C]H4
+  [14C][18O]2(g)  -19.32    -20.82   -1.50  [14C][18O]2
+  [14C]H4(g)      -28.86    -31.72   -2.86  [14C]H4
   [14C]O2(g)      -13.95    -15.42   -1.47  [14C]O2
   [14C]O[18O](g)  -16.33    -18.12   -1.79  [14C]O[18O]
-  [18O]2(g)       -16.41    -18.70   -2.29  [18O]2
+  [18O]2(g)       -68.85    -71.14   -2.29  [18O]2
   C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
   Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
   Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
@@ -3514,14 +3514,14 @@ O(0)          1.005e-13
   CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
   CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
   Calcite          -0.01     -8.49   -8.48  CaCO3
-  CH4(g)         -121.31   -124.17   -2.86  CH4
+  CH4(g)          -16.44    -19.30   -2.86  CH4
   CO2(g)           -1.53     -3.00   -1.47  CO2
   CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-  H2(g)           -36.39    -39.54   -3.15  H2
+  H2(g)           -10.17    -13.32   -3.15  H2
   H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
   H2O(g)           -1.51     -0.00    1.51  H2O
-  O2(g)           -10.41    -13.30   -2.89  O2
-  O[18O](g)       -13.11    -16.00   -2.89  O[18O]
+  O2(g)           -62.84    -65.74   -2.89  O2
+  O[18O](g)       -65.54    -68.44   -2.89  O[18O]
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -3545,12 +3545,6 @@ Beginning of batch-reaction calculations.
 
 Reaction step 1.
 
-WARNING: Maximum iterations exceeded, 100
-
-WARNING: Numerical method failed with this set of convergence parameters.
-
-WARNING: Trying reduced tolerance 1e-16 ...
-
 Using solution 1.	Solution after simulation 19.
 Using solid solution assemblage 1.	With [14C]
 Using reaction 1.	
@@ -3599,32 +3593,33 @@ Calcite                                     5.00e-04
                        Ca[13C][18O]3(s)     4.73e-14     4.73e-14     9.46e-11
                            Ca[14C]O3(s)     1.77e-16     1.77e-16     3.54e-13
                       Ca[14C]O2[18O](s)     1.09e-18     1.09e-18     2.18e-15
-                      Ca[14C]O[18O]2(s)     2.24e-21     2.24e-21     4.47e-18
-                       Ca[14C][18O]3(s)     1.01e-27     1.00e-29     2.02e-24
+                      Ca[14C]O[18O]2(s)     2.23e-21     2.23e-21     4.47e-18
+                       Ca[14C][18O]3(s)     1.53e-24     1.53e-24     3.06e-21
 
 --------------------------------Isotope Ratios---------------------------------
 
             Isotope Ratio	       Ratio	    Input Units
 
      R(18O)              	 1.99519e-03	        -4.9944  permil    
-     R(13C)              	 1.10934e-02	        -7.7663  permil    
-     R(14C)              	 3.57567e-13	         30.408  pmc       
+     R(13C)              	 1.10934e-02	        -7.7616  permil    
+     R(14C)              	 3.57300e-13	         30.386  pmc       
      R(18O) H2O(l)       	 1.99518e-03	        -4.9959  permil    
      R(18O) OH-          	 1.92122e-03	        -41.883  permil    
      R(18O) H3O+         	 2.04132e-03	         18.012  permil    
-     R(18O) O2(aq)       	 1.99518e-03	        -4.9959  permil    
-     R(13C) CO2(aq)      	 1.10140e-02	        -14.867  permil    
-     R(14C) CO2(aq)      	 3.52464e-13	         29.974  pmc       
+     R(13C) CO2(aq)      	 1.10140e-02	        -14.863  permil    
+     R(14C) CO2(aq)      	 3.52201e-13	         29.952  pmc       
      R(18O) CO2(aq)      	 2.07915e-03	         36.878  permil    
      R(18O) HCO3-        	 1.99518e-03	        -4.9959  permil    
-     R(13C) HCO3-        	 1.11098e-02	        -6.2967  permil    
-     R(14C) HCO3-        	 3.58623e-13	         30.498  pmc       
+     R(13C) HCO3-        	 1.11099e-02	         -6.292  permil    
+     R(14C) HCO3-        	 3.58355e-13	         30.475  pmc       
      R(18O) CO3-2        	 1.99518e-03	        -4.9959  permil    
-     R(13C) CO3-2        	 1.10939e-02	        -7.7228  permil    
-     R(14C) CO3-2        	 3.57595e-13	         30.411  pmc       
+     R(13C) CO3-2        	 1.10939e-02	        -7.7181  permil    
+     R(14C) CO3-2        	 3.57328e-13	         30.388  pmc       
+     R(13C) CH4(aq)      	 1.10140e-02	        -14.863  permil    
+     R(14C) CH4(aq)      	 3.52201e-13	         29.952  pmc       
      R(18O) Calcite      	 2.05262e-03	          23.65  permil    
-     R(13C) Calcite      	 1.11318e-02	        -4.3286  permil    
-     R(14C) Calcite      	 3.60045e-13	         30.619  pmc       
+     R(13C) Calcite      	 1.11319e-02	        -4.3238  permil    
+     R(14C) Calcite      	 3.59776e-13	         30.596  pmc       
 
 --------------------------------Isotope Alphas---------------------------------
 
@@ -3634,14 +3629,15 @@ Calcite                                     5.00e-04
 
 Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
 Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
-Alpha 18O O2(aq)/H2O(l)                           1   -2.2856e-09             0
 Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1   -2.9976e-12             0
+Alpha 18O HCO3-/H2O(l)                            1    -4.996e-12             0
 Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
 Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1   -1.6789e-09             0
+Alpha 18O CO3-2/H2O(l)                            1   -1.6324e-09             0
 Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
 Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
+Alpha 13C CH4(aq)/CO2(aq)                         1    3.1086e-12             0
+Alpha 14C CH4(aq)/CO2(aq)                         1    7.3275e-12             0
 Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
 Alpha 13C Calcite/CO2(aq)                    1.0107        10.641        10.641
 Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
@@ -3653,52 +3649,52 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 	C                 5.840e-03   5.823e-03
 	Ca                2.451e-03   2.444e-03
 	[13C]             6.479e-05   6.460e-05
-	[14C]             2.088e-15   2.082e-15
+	[14C]             2.087e-15   2.081e-15
 	[18O]             1.109e-01   1.106e-01
 
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.989      Charge balance
-                                       pe  =  11.243      Adjusted to redox equilibrium
+                                       pe  =  -1.911      Adjusted to redox equilibrium
                         Activity of water  =   0.998
                  Ionic strength (mol/kgw)  =   7.138e-03
                        Mass of water (kg)  =   9.971e-01
                  Total alkalinity (eq/kg)  =   4.902e-03
                        Total CO2 (mol/kg)  =   5.840e-03
-                         Temperature (�C)  =  25.00
-                  Electrical balance (eq)  =   3.535e-13
+                         Temperature (°C)  =  25.00
+                  Electrical balance (eq)  =   1.828e-13
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
-                               Iterations  = 102 (203 overall)
+                               Iterations  =  97
                                   Total H  = 1.110126e+02
                                   Total O  = 5.540996e+01
 
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm�/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
    H3O+            1.111e-07   1.027e-07    -6.954    -6.989    -0.034      0.00
    OH-             1.063e-07   9.713e-08    -6.973    -7.013    -0.039     (0)  
    H2O             5.556e+01   9.980e-01     1.745    -0.001     0.000     18.07
-C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -124.453  -124.453     0.001     (0)  
+C(-4)         6.028e-20
+   CH4             6.028e-20   6.038e-20   -19.220   -19.219     0.001     (0)  
 C(4)          5.840e-03
    HCO3-           4.704e-03   4.303e-03    -2.328    -2.366    -0.039     (0)  
    CO2             9.959e-04   9.975e-04    -3.002    -3.001     0.001     (0)  
    CaHCO3+         9.933e-05   9.112e-05    -4.003    -4.040    -0.037     (0)  
    HCO2[18O]-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
-   HC[18O]O2-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    HCO[18O]O-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
+   HC[18O]O2-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    CaCO3           5.461e-06   5.470e-06    -5.263    -5.262     0.001     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CO3-2           2.801e-06   1.962e-06    -5.553    -5.707    -0.155     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaCO2[18O]      3.269e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-   HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HCO[18O]2-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HC[18O]2O-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
+   HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    CO2[18O]-2      1.677e-08   1.175e-08    -7.776    -7.930    -0.155     (0)  
 Ca            2.451e-03
    Ca+2            2.345e-03   1.659e-03    -2.630    -2.780    -0.150     (0)  
@@ -3706,81 +3702,81 @@ Ca            2.451e-03
    CaCO3           5.461e-06   5.470e-06    -5.263    -5.262     0.001     (0)  
    CaH[13C]O3+     1.104e-06   1.012e-06    -5.957    -5.995    -0.037     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    Ca[13C]O3       6.058e-08   6.068e-08    -7.218    -7.217     0.001     (0)  
    CaCO2[18O]      3.269e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-H(0)          4.891e-40
-   H2              2.446e-40   2.450e-40   -39.612   -39.611     0.001     (0)  
-O(0)          1.387e-13
-   O2              6.907e-14   6.919e-14   -13.161   -13.160     0.001     (0)  
-   O[18O]          2.756e-16   2.761e-16   -15.560   -15.559     0.001     (0)  
-[13C](-4)     0.000e+00
-   [13C]H4         0.000e+00   0.000e+00  -126.411  -126.411     0.001     (0)  
+H(0)          9.950e-14
+   H2              4.975e-14   4.983e-14   -13.303   -13.303     0.001     (0)  
+O(0)          0.000e+00
+   O2              0.000e+00   0.000e+00   -65.777   -65.777     0.001     (0)  
+   O[18O]          0.000e+00   0.000e+00   -68.176   -68.176     0.001     (0)  
+[13C](-4)     6.640e-22
+   [13C]H4         6.640e-22   6.651e-22   -21.178   -21.177     0.001     (0)  
 [13C](4)      6.479e-05
    H[13C]O3-       5.226e-05   4.781e-05    -4.282    -4.320    -0.039     (0)  
    [13C]O2         1.097e-05   1.099e-05    -4.960    -4.959     0.001     (0)  
    CaH[13C]O3+     1.104e-06   1.012e-06    -5.957    -5.995    -0.037     (0)  
    H[13C]O2[18O]-   1.043e-07   9.539e-08    -6.982    -7.021    -0.039     (0)  
-   H[13C][18O]O2-   1.043e-07   9.539e-08    -6.982    -7.021    -0.039     (0)  
    H[13C]O[18O]O-   1.043e-07   9.539e-08    -6.982    -7.021    -0.039     (0)  
+   H[13C][18O]O2-   1.043e-07   9.539e-08    -6.982    -7.021    -0.039     (0)  
    Ca[13C]O3       6.058e-08   6.068e-08    -7.218    -7.217     0.001     (0)  
    [13C]O[18O]     4.561e-08   4.568e-08    -7.341    -7.340     0.001     (0)  
    [13C]O3-2       3.108e-08   2.177e-08    -7.508    -7.662    -0.155     (0)  
+   CaH[13C]O2[18O]+   2.202e-09   2.020e-09    -8.657    -8.695    -0.037     (0)  
    CaH[13C]O[18O]O+   2.202e-09   2.020e-09    -8.657    -8.695    -0.037     (0)  
    CaH[13C][18O]O2+   2.202e-09   2.020e-09    -8.657    -8.695    -0.037     (0)  
-   CaH[13C]O2[18O]+   2.202e-09   2.020e-09    -8.657    -8.695    -0.037     (0)  
    Ca[13C]O2[18O]   3.626e-10   3.632e-10    -9.441    -9.440     0.001     (0)  
-   H[13C][18O]O[18O]-   2.080e-10   1.903e-10    -9.682    -9.721    -0.039     (0)  
-   H[13C][18O]2O-   2.080e-10   1.903e-10    -9.682    -9.721    -0.039     (0)  
    H[13C]O[18O]2-   2.080e-10   1.903e-10    -9.682    -9.721    -0.039     (0)  
+   H[13C][18O]2O-   2.080e-10   1.903e-10    -9.682    -9.721    -0.039     (0)  
+   H[13C][18O]O[18O]-   2.080e-10   1.903e-10    -9.682    -9.721    -0.039     (0)  
    [13C]O2[18O]-2   1.860e-10   1.303e-10    -9.730    -9.885    -0.155     (0)  
-[14C](-4)     0.000e+00
-   [14C]H4         0.000e+00   0.000e+00  -136.906  -136.905     0.001     (0)  
-[14C](4)      2.088e-15
-   H[14C]O3-       1.687e-15   1.543e-15   -14.773   -14.812    -0.039     (0)  
-   [14C]O2         3.510e-16   3.516e-16   -15.455   -15.454     0.001     (0)  
-   CaH[14C]O3+     3.562e-17   3.268e-17   -16.448   -16.486    -0.037     (0)  
-   H[14C][18O]O2-   3.366e-18   3.079e-18   -17.473   -17.512    -0.039     (0)  
-   H[14C]O[18O]O-   3.366e-18   3.079e-18   -17.473   -17.512    -0.039     (0)  
-   H[14C]O2[18O]-   3.366e-18   3.079e-18   -17.473   -17.512    -0.039     (0)  
-   Ca[14C]O3       1.953e-18   1.956e-18   -17.709   -17.709     0.001     (0)  
-   [14C]O[18O]     1.460e-18   1.462e-18   -17.836   -17.835     0.001     (0)  
-   [14C]O3-2       1.002e-18   7.018e-19   -17.999   -18.154    -0.155     (0)  
-   CaH[14C]O2[18O]+   7.107e-20   6.520e-20   -19.148   -19.186    -0.037     (0)  
-   CaH[14C][18O]O2+   7.107e-20   6.520e-20   -19.148   -19.186    -0.037     (0)  
-   CaH[14C]O[18O]O+   7.107e-20   6.520e-20   -19.148   -19.186    -0.037     (0)  
-   Ca[14C]O2[18O]   1.169e-20   1.171e-20   -19.932   -19.932     0.001     (0)  
-   H[14C][18O]O[18O]-   6.715e-21   6.143e-21   -20.173   -20.212    -0.039     (0)  
-   H[14C]O[18O]2-   6.715e-21   6.143e-21   -20.173   -20.212    -0.039     (0)  
-   H[14C][18O]2O-   6.715e-21   6.143e-21   -20.173   -20.212    -0.039     (0)  
-   [14C]O2[18O]-2   5.996e-21   4.200e-21   -20.222   -20.377    -0.155     (0)  
+[14C](-4)     2.123e-32
+   [14C]H4         2.123e-32   2.127e-32   -31.673   -31.672     0.001     (0)  
+[14C](4)      2.087e-15
+   H[14C]O3-       1.686e-15   1.542e-15   -14.773   -14.812    -0.039     (0)  
+   [14C]O2         3.507e-16   3.513e-16   -15.455   -15.454     0.001     (0)  
+   CaH[14C]O3+     3.559e-17   3.265e-17   -16.449   -16.486    -0.037     (0)  
+   H[14C]O2[18O]-   3.363e-18   3.077e-18   -17.473   -17.512    -0.039     (0)  
+   H[14C]O[18O]O-   3.363e-18   3.077e-18   -17.473   -17.512    -0.039     (0)  
+   H[14C][18O]O2-   3.363e-18   3.077e-18   -17.473   -17.512    -0.039     (0)  
+   Ca[14C]O3       1.951e-18   1.955e-18   -17.710   -17.709     0.001     (0)  
+   [14C]O[18O]     1.458e-18   1.461e-18   -17.836   -17.835     0.001     (0)  
+   [14C]O3-2       1.001e-18   7.012e-19   -18.000   -18.154    -0.155     (0)  
+   CaH[14C]O2[18O]+   7.102e-20   6.515e-20   -19.149   -19.186    -0.037     (0)  
+   CaH[14C]O[18O]O+   7.102e-20   6.515e-20   -19.149   -19.186    -0.037     (0)  
+   CaH[14C][18O]O2+   7.102e-20   6.515e-20   -19.149   -19.186    -0.037     (0)  
+   Ca[14C]O2[18O]   1.168e-20   1.170e-20   -19.933   -19.932     0.001     (0)  
+   H[14C]O[18O]2-   6.710e-21   6.139e-21   -20.173   -20.212    -0.039     (0)  
+   H[14C][18O]2O-   6.710e-21   6.139e-21   -20.173   -20.212    -0.039     (0)  
+   H[14C][18O]O[18O]-   6.710e-21   6.139e-21   -20.173   -20.212    -0.039     (0)  
+   [14C]O2[18O]-2   5.991e-21   4.197e-21   -20.222   -20.377    -0.155     (0)  
 [18O](-2)     1.109e-01
    H2[18O]         1.108e-01   1.991e-03    -0.955    -2.701    -1.746     (0)  
    HCO2[18O]-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
-   HC[18O]O2-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    HCO[18O]O-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
+   HC[18O]O2-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-[18O](0)      2.762e-16
-   O[18O]          2.756e-16   2.761e-16   -15.560   -15.559     0.001     (0)  
-   [18O]2          2.750e-19   2.754e-19   -18.561   -18.560     0.001     (0)  
+   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+[18O](0)      0.000e+00
+   O[18O]          0.000e+00   0.000e+00   -68.176   -68.176     0.001     (0)  
+   [18O]2          0.000e+00   0.000e+00   -71.177   -71.177     0.001     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
   [13C][18O]2(g)   -8.86    -10.36   -1.50  [13C][18O]2
-  [13C]H4(g)     -123.55   -126.41   -2.86  [13C]H4
+  [13C]H4(g)      -18.32    -21.18   -2.86  [13C]H4
   [13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
   [13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
   [14C][18O]2(g)  -19.35    -20.85   -1.50  [14C][18O]2
-  [14C]H4(g)     -134.05   -136.91   -2.86  [14C]H4
+  [14C]H4(g)      -28.81    -31.67   -2.86  [14C]H4
   [14C]O2(g)      -13.99    -15.45   -1.47  [14C]O2
   [14C]O[18O](g)  -16.37    -18.15   -1.79  [14C]O[18O]
-  [18O]2(g)       -16.27    -18.56   -2.29  [18O]2
+  [18O]2(g)       -68.89    -71.18   -2.29  [18O]2
   C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
   Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
   Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
@@ -3794,14 +3790,14 @@ O(0)          1.387e-13
   CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
   CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
   Calcite          -0.01     -8.49   -8.48  CaCO3
-  CH4(g)         -121.59   -124.45   -2.86  CH4
+  CH4(g)          -16.36    -19.22   -2.86  CH4
   CO2(g)           -1.53     -3.00   -1.47  CO2
   CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-  H2(g)           -36.46    -39.61   -3.15  H2
+  H2(g)           -10.15    -13.30   -3.15  H2
   H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
   H2O(g)           -1.51     -0.00    1.51  H2O
-  O2(g)           -10.27    -13.16   -2.89  O2
-  O[18O](g)       -12.97    -15.86   -2.89  O[18O]
+  O2(g)           -62.88    -65.78   -2.89  O2
+  O[18O](g)       -65.58    -68.48   -2.89  O[18O]
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -3825,6 +3821,12 @@ Beginning of batch-reaction calculations.
 
 Reaction step 1.
 
+WARNING: Maximum iterations exceeded, 100
+
+WARNING: Numerical method failed with this set of convergence parameters.
+
+WARNING: Trying reduced tolerance 1e-16 ...
+
 Using solution 1.	Solution after simulation 20.
 Using solid solution assemblage 1.	With [14C]
 Using reaction 1.	
@@ -3874,31 +3876,32 @@ Calcite                                     5.00e-04
                            Ca[14C]O3(s)     1.63e-16     1.63e-16     3.26e-13
                       Ca[14C]O2[18O](s)     1.00e-18     1.00e-18     2.01e-15
                       Ca[14C]O[18O]2(s)     2.06e-21     2.06e-21     4.12e-18
-                       Ca[14C][18O]3(s)     1.00e-27     0.00e+00     2.00e-24
+                       Ca[14C][18O]3(s)     1.41e-24     1.41e-24     2.82e-21
 
 --------------------------------Isotope Ratios---------------------------------
 
             Isotope Ratio	       Ratio	    Input Units
 
      R(18O)              	 1.99519e-03	        -4.9943  permil    
-     R(13C)              	 1.10990e-02	        -7.2655  permil    
-     R(14C)              	 3.29403e-13	         28.013  pmc       
+     R(13C)              	 1.10990e-02	        -7.2611  permil    
+     R(14C)              	 3.29157e-13	         27.992  pmc       
      R(18O) H2O(l)       	 1.99518e-03	        -4.9958  permil    
      R(18O) OH-          	 1.92122e-03	        -41.883  permil    
      R(18O) H3O+         	 2.04132e-03	         18.012  permil    
-     R(18O) O2(aq)       	 1.99518e-03	        -4.9958  permil    
-     R(13C) CO2(aq)      	 1.10195e-02	         -14.37  permil    
-     R(14C) CO2(aq)      	 3.24701e-13	         27.613  pmc       
+     R(13C) CO2(aq)      	 1.10196e-02	        -14.366  permil    
+     R(14C) CO2(aq)      	 3.24459e-13	         27.593  pmc       
      R(18O) CO2(aq)      	 2.07915e-03	         36.878  permil    
      R(18O) HCO3-        	 1.99518e-03	        -4.9958  permil    
-     R(13C) HCO3-        	 1.11154e-02	        -5.7952  permil    
-     R(14C) HCO3-        	 3.30376e-13	         28.096  pmc       
+     R(13C) HCO3-        	 1.11155e-02	        -5.7908  permil    
+     R(14C) HCO3-        	 3.30129e-13	         28.075  pmc       
      R(18O) CO3-2        	 1.99518e-03	        -4.9958  permil    
-     R(13C) CO3-2        	 1.10995e-02	         -7.222  permil    
-     R(14C) CO3-2        	 3.29428e-13	         28.015  pmc       
+     R(13C) CO3-2        	 1.10995e-02	        -7.2176  permil    
+     R(14C) CO3-2        	 3.29182e-13	         27.994  pmc       
+     R(13C) CH4(aq)      	 1.10196e-02	        -14.366  permil    
+     R(14C) CH4(aq)      	 3.24459e-13	         27.593  pmc       
      R(18O) Calcite      	 2.05262e-03	          23.65  permil    
-     R(13C) Calcite      	 1.11374e-02	         -3.826  permil    
-     R(14C) Calcite      	 3.31686e-13	         28.207  pmc       
+     R(13C) Calcite      	 1.11375e-02	        -3.8217  permil    
+     R(14C) Calcite      	 3.31438e-13	         28.186  pmc       
 
 --------------------------------Isotope Alphas---------------------------------
 
@@ -3908,14 +3911,15 @@ Calcite                                     5.00e-04
 
 Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
 Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
-Alpha 18O O2(aq)/H2O(l)                           1   -2.2508e-09             0
 Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1   -4.5519e-12             0
+Alpha 18O HCO3-/H2O(l)                            1   -6.9944e-12             0
 Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
 Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1   -1.6444e-09             0
+Alpha 18O CO3-2/H2O(l)                            1   -1.7133e-09             0
 Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
 Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
+Alpha 13C CH4(aq)/CO2(aq)                         1   -1.9984e-12             0
+Alpha 14C CH4(aq)/CO2(aq)                         1   -1.8541e-11             0
 Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
 Alpha 13C Calcite/CO2(aq)                    1.0107        10.641        10.641
 Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
@@ -3927,42 +3931,42 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 	C                 5.840e-03   5.823e-03
 	Ca                2.451e-03   2.444e-03
 	[13C]             6.482e-05   6.463e-05
-	[14C]             1.924e-15   1.918e-15
+	[14C]             1.922e-15   1.917e-15
 	[18O]             1.109e-01   1.106e-01
 
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.989      Charge balance
-                                       pe  =  11.225      Adjusted to redox equilibrium
+                                       pe  =  -1.943      Adjusted to redox equilibrium
                         Activity of water  =   0.998
                  Ionic strength (mol/kgw)  =   7.138e-03
                        Mass of water (kg)  =   9.971e-01
                  Total alkalinity (eq/kg)  =   4.902e-03
                        Total CO2 (mol/kg)  =   5.840e-03
-                         Temperature (�C)  =  25.00
-                  Electrical balance (eq)  =   3.535e-13
+                         Temperature (°C)  =  25.00
+                  Electrical balance (eq)  =   1.828e-13
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
-                               Iterations  =  63
+                               Iterations  =  93 (194 overall)
                                   Total H  = 1.110126e+02
                                   Total O  = 5.540996e+01
 
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm�/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
    H3O+            1.111e-07   1.027e-07    -6.954    -6.989    -0.034      0.00
    OH-             1.063e-07   9.713e-08    -6.973    -7.013    -0.039     (0)  
    H2O             5.556e+01   9.980e-01     1.745    -0.001     0.000     18.07
-C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -124.313  -124.313     0.001     (0)  
+C(-4)         1.074e-19
+   CH4             1.074e-19   1.076e-19   -18.969   -18.968     0.001     (0)  
 C(4)          5.840e-03
    HCO3-           4.704e-03   4.303e-03    -2.328    -2.366    -0.039     (0)  
    CO2             9.958e-04   9.975e-04    -3.002    -3.001     0.001     (0)  
    CaHCO3+         9.933e-05   9.112e-05    -4.003    -4.040    -0.037     (0)  
-   HC[18O]O2-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    HCO2[18O]-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
+   HCO[18O]O-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
+   HC[18O]O2-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    CaCO3           5.461e-06   5.470e-06    -5.263    -5.262     0.001     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CO3-2           2.801e-06   1.962e-06    -5.553    -5.707    -0.155     (0)  
@@ -3970,9 +3974,9 @@ C(4)          5.840e-03
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaCO2[18O]      3.269e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-   HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HCO[18O]2-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HC[18O]2O-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
+   HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    CO2[18O]-2      1.677e-08   1.175e-08    -7.776    -7.930    -0.155     (0)  
 Ca            2.451e-03
    Ca+2            2.345e-03   1.659e-03    -2.630    -2.780    -0.150     (0)  
@@ -3980,81 +3984,81 @@ Ca            2.451e-03
    CaCO3           5.461e-06   5.470e-06    -5.263    -5.262     0.001     (0)  
    CaH[13C]O3+     1.104e-06   1.013e-06    -5.957    -5.994    -0.037     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    Ca[13C]O3       6.061e-08   6.071e-08    -7.217    -7.217     0.001     (0)  
    CaCO2[18O]      3.269e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-H(0)          5.302e-40
-   H2              2.651e-40   2.655e-40   -39.577   -39.576     0.001     (0)  
-O(0)          1.181e-13
-   O2              5.879e-14   5.889e-14   -13.231   -13.230     0.001     (0)  
-   O[18O]          2.346e-16   2.350e-16   -15.630   -15.629     0.001     (0)  
-[13C](-4)     0.000e+00
-   [13C]H4         0.000e+00   0.000e+00  -126.271  -126.270     0.001     (0)  
+H(0)          1.149e-13
+   H2              5.747e-14   5.757e-14   -13.241   -13.240     0.001     (0)  
+O(0)          0.000e+00
+   O2              0.000e+00   0.000e+00   -65.903   -65.902     0.001     (0)  
+   O[18O]          0.000e+00   0.000e+00   -68.302   -68.301     0.001     (0)  
+[13C](-4)     1.183e-21
+   [13C]H4         1.183e-21   1.185e-21   -20.927   -20.926     0.001     (0)  
 [13C](4)      6.482e-05
    H[13C]O3-       5.228e-05   4.783e-05    -4.282    -4.320    -0.039     (0)  
    [13C]O2         1.097e-05   1.099e-05    -4.960    -4.959     0.001     (0)  
    CaH[13C]O3+     1.104e-06   1.013e-06    -5.957    -5.994    -0.037     (0)  
-   H[13C][18O]O2-   1.043e-07   9.544e-08    -6.982    -7.020    -0.039     (0)  
-   H[13C]O[18O]O-   1.043e-07   9.544e-08    -6.982    -7.020    -0.039     (0)  
    H[13C]O2[18O]-   1.043e-07   9.544e-08    -6.982    -7.020    -0.039     (0)  
+   H[13C]O[18O]O-   1.043e-07   9.544e-08    -6.982    -7.020    -0.039     (0)  
+   H[13C][18O]O2-   1.043e-07   9.544e-08    -6.982    -7.020    -0.039     (0)  
    Ca[13C]O3       6.061e-08   6.071e-08    -7.217    -7.217     0.001     (0)  
    [13C]O[18O]     4.563e-08   4.571e-08    -7.341    -7.340     0.001     (0)  
    [13C]O3-2       3.109e-08   2.178e-08    -7.507    -7.662    -0.155     (0)  
-   CaH[13C][18O]O2+   2.203e-09   2.021e-09    -8.657    -8.694    -0.037     (0)  
    CaH[13C]O2[18O]+   2.203e-09   2.021e-09    -8.657    -8.694    -0.037     (0)  
    CaH[13C]O[18O]O+   2.203e-09   2.021e-09    -8.657    -8.694    -0.037     (0)  
+   CaH[13C][18O]O2+   2.203e-09   2.021e-09    -8.657    -8.694    -0.037     (0)  
    Ca[13C]O2[18O]   3.628e-10   3.634e-10    -9.440    -9.440     0.001     (0)  
-   H[13C][18O]O[18O]-   2.081e-10   1.904e-10    -9.682    -9.720    -0.039     (0)  
-   H[13C][18O]2O-   2.081e-10   1.904e-10    -9.682    -9.720    -0.039     (0)  
    H[13C]O[18O]2-   2.081e-10   1.904e-10    -9.682    -9.720    -0.039     (0)  
+   H[13C][18O]2O-   2.081e-10   1.904e-10    -9.682    -9.720    -0.039     (0)  
+   H[13C][18O]O[18O]-   2.081e-10   1.904e-10    -9.682    -9.720    -0.039     (0)  
    [13C]O2[18O]-2   1.861e-10   1.304e-10    -9.730    -9.885    -0.155     (0)  
-[14C](-4)     0.000e+00
-   [14C]H4         0.000e+00   0.000e+00  -136.802  -136.801     0.001     (0)  
-[14C](4)      1.924e-15
-   H[14C]O3-       1.554e-15   1.422e-15   -14.809   -14.847    -0.039     (0)  
-   [14C]O2         3.234e-16   3.239e-16   -15.490   -15.490     0.001     (0)  
-   CaH[14C]O3+     3.282e-17   3.010e-17   -16.484   -16.521    -0.037     (0)  
-   H[14C][18O]O2-   3.101e-18   2.837e-18   -17.509   -17.547    -0.039     (0)  
-   H[14C]O[18O]O-   3.101e-18   2.837e-18   -17.509   -17.547    -0.039     (0)  
-   H[14C]O2[18O]-   3.101e-18   2.837e-18   -17.509   -17.547    -0.039     (0)  
-   Ca[14C]O3       1.799e-18   1.802e-18   -17.745   -17.744     0.001     (0)  
-   [14C]O[18O]     1.345e-18   1.347e-18   -17.871   -17.871     0.001     (0)  
-   [14C]O3-2       9.228e-19   6.465e-19   -18.035   -18.189    -0.155     (0)  
-   CaH[14C]O2[18O]+   6.547e-20   6.006e-20   -19.184   -19.221    -0.037     (0)  
-   CaH[14C][18O]O2+   6.547e-20   6.006e-20   -19.184   -19.221    -0.037     (0)  
-   CaH[14C]O[18O]O+   6.547e-20   6.006e-20   -19.184   -19.221    -0.037     (0)  
-   Ca[14C]O2[18O]   1.077e-20   1.079e-20   -19.968   -19.967     0.001     (0)  
-   H[14C]O[18O]2-   6.186e-21   5.659e-21   -20.209   -20.247    -0.039     (0)  
-   H[14C][18O]2O-   6.186e-21   5.659e-21   -20.209   -20.247    -0.039     (0)  
-   H[14C][18O]O[18O]-   6.186e-21   5.659e-21   -20.209   -20.247    -0.039     (0)  
-   [14C]O2[18O]-2   5.524e-21   3.870e-21   -20.258   -20.412    -0.155     (0)  
+[14C](-4)     3.485e-32
+   [14C]H4         3.485e-32   3.490e-32   -31.458   -31.457     0.001     (0)  
+[14C](4)      1.922e-15
+   H[14C]O3-       1.553e-15   1.421e-15   -14.809   -14.848    -0.039     (0)  
+   [14C]O2         3.231e-16   3.236e-16   -15.491   -15.490     0.001     (0)  
+   CaH[14C]O3+     3.279e-17   3.008e-17   -16.484   -16.522    -0.037     (0)  
+   H[14C]O2[18O]-   3.098e-18   2.834e-18   -17.509   -17.548    -0.039     (0)  
+   H[14C]O[18O]O-   3.098e-18   2.834e-18   -17.509   -17.548    -0.039     (0)  
+   H[14C][18O]O2-   3.098e-18   2.834e-18   -17.509   -17.548    -0.039     (0)  
+   Ca[14C]O3       1.798e-18   1.801e-18   -17.745   -17.745     0.001     (0)  
+   [14C]O[18O]     1.344e-18   1.346e-18   -17.872   -17.871     0.001     (0)  
+   [14C]O3-2       9.221e-19   6.460e-19   -18.035   -18.190    -0.155     (0)  
+   CaH[14C]O2[18O]+   6.542e-20   6.002e-20   -19.184   -19.222    -0.037     (0)  
+   CaH[14C]O[18O]O+   6.542e-20   6.002e-20   -19.184   -19.222    -0.037     (0)  
+   CaH[14C][18O]O2+   6.542e-20   6.002e-20   -19.184   -19.222    -0.037     (0)  
+   Ca[14C]O2[18O]   1.076e-20   1.078e-20   -19.968   -19.967     0.001     (0)  
+   H[14C]O[18O]2-   6.181e-21   5.655e-21   -20.209   -20.248    -0.039     (0)  
+   H[14C][18O]2O-   6.181e-21   5.655e-21   -20.209   -20.248    -0.039     (0)  
+   H[14C][18O]O[18O]-   6.181e-21   5.655e-21   -20.209   -20.248    -0.039     (0)  
+   [14C]O2[18O]-2   5.520e-21   3.867e-21   -20.258   -20.413    -0.155     (0)  
 [18O](-2)     1.109e-01
    H2[18O]         1.108e-01   1.991e-03    -0.955    -2.701    -1.746     (0)  
    HCO2[18O]-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
-   HC[18O]O2-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    HCO[18O]O-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
+   HC[18O]O2-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-[18O](0)      2.351e-16
-   O[18O]          2.346e-16   2.350e-16   -15.630   -15.629     0.001     (0)  
-   [18O]2          2.340e-19   2.344e-19   -18.631   -18.630     0.001     (0)  
+[18O](0)      0.000e+00
+   O[18O]          0.000e+00   0.000e+00   -68.302   -68.301     0.001     (0)  
+   [18O]2          0.000e+00   0.000e+00   -71.303   -71.302     0.001     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
   [13C][18O]2(g)   -8.86    -10.36   -1.50  [13C][18O]2
-  [13C]H4(g)     -123.41   -126.27   -2.86  [13C]H4
+  [13C]H4(g)      -18.07    -20.93   -2.86  [13C]H4
   [13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
   [13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
   [14C][18O]2(g)  -19.39    -20.89   -1.50  [14C][18O]2
-  [14C]H4(g)     -133.94   -136.80   -2.86  [14C]H4
+  [14C]H4(g)      -28.60    -31.46   -2.86  [14C]H4
   [14C]O2(g)      -14.02    -15.49   -1.47  [14C]O2
   [14C]O[18O](g)  -16.40    -18.19   -1.79  [14C]O[18O]
-  [18O]2(g)       -16.34    -18.63   -2.29  [18O]2
+  [18O]2(g)       -69.01    -71.30   -2.29  [18O]2
   C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
   Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
   Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
@@ -4068,14 +4072,14 @@ O(0)          1.181e-13
   CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
   CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
   Calcite          -0.01     -8.49   -8.48  CaCO3
-  CH4(g)         -121.45   -124.31   -2.86  CH4
+  CH4(g)          -16.11    -18.97   -2.86  CH4
   CO2(g)           -1.53     -3.00   -1.47  CO2
   CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-  H2(g)           -36.43    -39.58   -3.15  H2
+  H2(g)           -10.09    -13.24   -3.15  H2
   H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
   H2O(g)           -1.51     -0.00    1.51  H2O
-  O2(g)           -10.34    -13.23   -2.89  O2
-  O[18O](g)       -13.04    -15.93   -2.89  O[18O]
+  O2(g)           -63.01    -65.90   -2.89  O2
+  O[18O](g)       -65.71    -68.60   -2.89  O[18O]
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -4146,8 +4150,8 @@ Calcite                                     5.00e-04
                       Ca[13C]O[18O]2(s)     6.92e-11     6.92e-11     1.38e-07
                        Ca[13C][18O]3(s)     4.74e-14     4.74e-14     9.47e-11
                            Ca[14C]O3(s)     1.50e-16     1.50e-16     3.00e-13
-                      Ca[14C]O2[18O](s)     9.25e-19     9.25e-19     1.85e-15
-                      Ca[14C]O[18O]2(s)     1.90e-21     1.90e-21     3.80e-18
+                      Ca[14C]O2[18O](s)     9.24e-19     9.24e-19     1.85e-15
+                      Ca[14C]O[18O]2(s)     1.90e-21     1.90e-21     3.79e-18
                        Ca[14C][18O]3(s)     1.30e-24     1.30e-24     2.60e-21
 
 --------------------------------Isotope Ratios---------------------------------
@@ -4155,24 +4159,25 @@ Calcite                                     5.00e-04
             Isotope Ratio	       Ratio	    Input Units
 
      R(18O)              	 1.99519e-03	        -4.9941  permil    
-     R(13C)              	 1.11041e-02	         -6.804  permil    
-     R(14C)              	 3.03456e-13	         25.807  pmc       
+     R(13C)              	 1.11042e-02	           -6.8  permil    
+     R(14C)              	 3.03230e-13	         25.787  pmc       
      R(18O) H2O(l)       	 1.99518e-03	        -4.9957  permil    
      R(18O) OH-          	 1.92122e-03	        -41.883  permil    
      R(18O) H3O+         	 2.04132e-03	         18.012  permil    
-     R(18O) O2(aq)       	 1.99518e-03	        -4.9957  permil    
-     R(13C) CO2(aq)      	 1.10247e-02	        -13.912  permil    
-     R(14C) CO2(aq)      	 2.99125e-13	         25.438  pmc       
+     R(13C) CO2(aq)      	 1.10247e-02	        -13.908  permil    
+     R(14C) CO2(aq)      	 2.98902e-13	         25.419  pmc       
      R(18O) CO2(aq)      	 2.07915e-03	         36.878  permil    
      R(18O) HCO3-        	 1.99518e-03	        -4.9957  permil    
-     R(13C) HCO3-        	 1.11206e-02	         -5.333  permil    
-     R(14C) HCO3-        	 3.04353e-13	         25.883  pmc       
+     R(13C) HCO3-        	 1.11206e-02	         -5.329  permil    
+     R(14C) HCO3-        	 3.04125e-13	         25.863  pmc       
      R(18O) CO3-2        	 1.99518e-03	        -4.9957  permil    
-     R(13C) CO3-2        	 1.11046e-02	        -6.7605  permil    
-     R(14C) CO3-2        	 3.03480e-13	         25.809  pmc       
+     R(13C) CO3-2        	 1.11047e-02	        -6.7565  permil    
+     R(14C) CO3-2        	 3.03253e-13	         25.789  pmc       
+     R(13C) CH4(aq)      	 1.10247e-02	        -13.908  permil    
+     R(14C) CH4(aq)      	 2.98902e-13	         25.419  pmc       
      R(18O) Calcite      	 2.05262e-03	         23.651  permil    
-     R(13C) Calcite      	 1.11426e-02	         -3.363  permil    
-     R(14C) Calcite      	 3.05559e-13	         25.985  pmc       
+     R(13C) Calcite      	 1.11426e-02	        -3.3589  permil    
+     R(14C) Calcite      	 3.05331e-13	         25.966  pmc       
 
 --------------------------------Isotope Alphas---------------------------------
 
@@ -4182,14 +4187,15 @@ Calcite                                     5.00e-04
 
 Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
 Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
-Alpha 18O O2(aq)/H2O(l)                           1   -2.2761e-09             0
 Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1   -1.5543e-12             0
+Alpha 18O HCO3-/H2O(l)                            1   -3.6637e-12             0
 Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
 Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1   -1.7396e-09             0
+Alpha 18O CO3-2/H2O(l)                            1   -1.6426e-09             0
 Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
 Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
+Alpha 13C CH4(aq)/CO2(aq)                         1   -1.8874e-12             0
+Alpha 14C CH4(aq)/CO2(aq)                         1   -6.1062e-12             0
 Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
 Alpha 13C Calcite/CO2(aq)                    1.0107        10.641        10.641
 Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
@@ -4201,52 +4207,52 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 	C                 5.840e-03   5.823e-03
 	Ca                2.451e-03   2.444e-03
 	[13C]             6.485e-05   6.466e-05
-	[14C]             1.772e-15   1.767e-15
+	[14C]             1.771e-15   1.766e-15
 	[18O]             1.109e-01   1.106e-01
 
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.989      Charge balance
-                                       pe  =  11.234      Adjusted to redox equilibrium
+                                       pe  =  -1.923      Adjusted to redox equilibrium
                         Activity of water  =   0.998
                  Ionic strength (mol/kgw)  =   7.138e-03
                        Mass of water (kg)  =   9.971e-01
                  Total alkalinity (eq/kg)  =   4.902e-03
                        Total CO2 (mol/kg)  =   5.840e-03
-                         Temperature (�C)  =  25.00
-                  Electrical balance (eq)  =   3.535e-13
+                         Temperature (°C)  =  25.00
+                  Electrical balance (eq)  =   1.844e-13
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
-                               Iterations  =  25
+                               Iterations  =  44
                                   Total H  = 1.110126e+02
                                   Total O  = 5.540996e+01
 
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm�/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
    H3O+            1.111e-07   1.027e-07    -6.954    -6.989    -0.034      0.00
    OH-             1.063e-07   9.713e-08    -6.973    -7.013    -0.039     (0)  
    H2O             5.556e+01   9.980e-01     1.745    -0.001     0.000     18.07
-C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -124.381  -124.380     0.001     (0)  
+C(-4)         7.443e-20
+   CH4             7.443e-20   7.455e-20   -19.128   -19.128     0.001     (0)  
 C(4)          5.840e-03
    HCO3-           4.704e-03   4.303e-03    -2.328    -2.366    -0.039     (0)  
    CO2             9.958e-04   9.975e-04    -3.002    -3.001     0.001     (0)  
    CaHCO3+         9.933e-05   9.112e-05    -4.003    -4.040    -0.037     (0)  
-   HCO[18O]O-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    HCO2[18O]-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
+   HCO[18O]O-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    HC[18O]O2-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    CaCO3           5.461e-06   5.470e-06    -5.263    -5.262     0.001     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CO3-2           2.801e-06   1.962e-06    -5.553    -5.707    -0.155     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaCO2[18O]      3.269e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-   HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HCO[18O]2-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HC[18O]2O-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
+   HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    CO2[18O]-2      1.677e-08   1.175e-08    -7.776    -7.930    -0.155     (0)  
 Ca            2.451e-03
    Ca+2            2.345e-03   1.659e-03    -2.630    -2.780    -0.150     (0)  
@@ -4254,23 +4260,23 @@ Ca            2.451e-03
    CaCO3           5.461e-06   5.470e-06    -5.263    -5.262     0.001     (0)  
    CaH[13C]O3+     1.105e-06   1.013e-06    -5.957    -5.994    -0.037     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    Ca[13C]O3       6.064e-08   6.074e-08    -7.217    -7.217     0.001     (0)  
    CaCO2[18O]      3.269e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-H(0)          5.099e-40
-   H2              2.550e-40   2.554e-40   -39.594   -39.593     0.001     (0)  
-O(0)          1.276e-13
-   O2              6.356e-14   6.366e-14   -13.197   -13.196     0.001     (0)  
-   O[18O]          2.536e-16   2.540e-16   -15.596   -15.595     0.001     (0)  
-[13C](-4)     0.000e+00
-   [13C]H4         0.000e+00   0.000e+00  -126.339  -126.338     0.001     (0)  
+H(0)          1.049e-13
+   H2              5.244e-14   5.253e-14   -13.280   -13.280     0.001     (0)  
+O(0)          0.000e+00
+   O2              0.000e+00   0.000e+00   -65.823   -65.823     0.001     (0)  
+   O[18O]          0.000e+00   0.000e+00   -68.222   -68.222     0.001     (0)  
+[13C](-4)     8.206e-22
+   [13C]H4         8.206e-22   8.219e-22   -21.086   -21.085     0.001     (0)  
 [13C](4)      6.485e-05
-   H[13C]O3-       5.231e-05   4.785e-05    -4.281    -4.320    -0.039     (0)  
+   H[13C]O3-       5.231e-05   4.786e-05    -4.281    -4.320    -0.039     (0)  
    [13C]O2         1.098e-05   1.100e-05    -4.959    -4.959     0.001     (0)  
    CaH[13C]O3+     1.105e-06   1.013e-06    -5.957    -5.994    -0.037     (0)  
-   H[13C]O[18O]O-   1.044e-07   9.548e-08    -6.981    -7.020    -0.039     (0)  
    H[13C]O2[18O]-   1.044e-07   9.548e-08    -6.981    -7.020    -0.039     (0)  
+   H[13C]O[18O]O-   1.044e-07   9.548e-08    -6.981    -7.020    -0.039     (0)  
    H[13C][18O]O2-   1.044e-07   9.548e-08    -6.981    -7.020    -0.039     (0)  
    Ca[13C]O3       6.064e-08   6.074e-08    -7.217    -7.217     0.001     (0)  
    [13C]O[18O]     4.565e-08   4.573e-08    -7.341    -7.340     0.001     (0)  
@@ -4279,56 +4285,56 @@ O(0)          1.276e-13
    CaH[13C]O[18O]O+   2.204e-09   2.022e-09    -8.657    -8.694    -0.037     (0)  
    CaH[13C][18O]O2+   2.204e-09   2.022e-09    -8.657    -8.694    -0.037     (0)  
    Ca[13C]O2[18O]   3.630e-10   3.636e-10    -9.440    -9.439     0.001     (0)  
-   H[13C][18O]O[18O]-   2.082e-10   1.905e-10    -9.681    -9.720    -0.039     (0)  
-   H[13C][18O]2O-   2.082e-10   1.905e-10    -9.681    -9.720    -0.039     (0)  
    H[13C]O[18O]2-   2.082e-10   1.905e-10    -9.681    -9.720    -0.039     (0)  
+   H[13C][18O]2O-   2.082e-10   1.905e-10    -9.681    -9.720    -0.039     (0)  
+   H[13C][18O]O[18O]-   2.082e-10   1.905e-10    -9.681    -9.720    -0.039     (0)  
    [13C]O2[18O]-2   1.862e-10   1.304e-10    -9.730    -9.885    -0.155     (0)  
-[14C](-4)     0.000e+00
-   [14C]H4         0.000e+00   0.000e+00  -136.905  -136.904     0.001     (0)  
-[14C](4)      1.772e-15
-   H[14C]O3-       1.432e-15   1.310e-15   -14.844   -14.883    -0.039     (0)  
-   [14C]O2         2.979e-16   2.984e-16   -15.526   -15.525     0.001     (0)  
-   CaH[14C]O3+     3.023e-17   2.773e-17   -16.520   -16.557    -0.037     (0)  
-   H[14C][18O]O2-   2.856e-18   2.613e-18   -17.544   -17.583    -0.039     (0)  
-   H[14C]O[18O]O-   2.856e-18   2.613e-18   -17.544   -17.583    -0.039     (0)  
-   H[14C]O2[18O]-   2.856e-18   2.613e-18   -17.544   -17.583    -0.039     (0)  
-   Ca[14C]O3       1.657e-18   1.660e-18   -17.781   -17.780     0.001     (0)  
-   [14C]O[18O]     1.239e-18   1.241e-18   -17.907   -17.906     0.001     (0)  
-   [14C]O3-2       8.501e-19   5.956e-19   -18.071   -18.225    -0.155     (0)  
-   CaH[14C]O2[18O]+   6.032e-20   5.533e-20   -19.220   -19.257    -0.037     (0)  
-   CaH[14C][18O]O2+   6.032e-20   5.533e-20   -19.220   -19.257    -0.037     (0)  
-   CaH[14C]O[18O]O+   6.032e-20   5.533e-20   -19.220   -19.257    -0.037     (0)  
-   Ca[14C]O2[18O]   9.919e-21   9.936e-21   -20.004   -20.003     0.001     (0)  
-   H[14C][18O]2O-   5.699e-21   5.214e-21   -20.244   -20.283    -0.039     (0)  
-   H[14C][18O]O[18O]-   5.699e-21   5.214e-21   -20.244   -20.283    -0.039     (0)  
-   H[14C]O[18O]2-   5.699e-21   5.214e-21   -20.244   -20.283    -0.039     (0)  
-   [14C]O2[18O]-2   5.089e-21   3.565e-21   -20.293   -20.448    -0.155     (0)  
+[14C](-4)     2.225e-32
+   [14C]H4         2.225e-32   2.228e-32   -31.653   -31.652     0.001     (0)  
+[14C](4)      1.771e-15
+   H[14C]O3-       1.431e-15   1.309e-15   -14.845   -14.883    -0.039     (0)  
+   [14C]O2         2.977e-16   2.981e-16   -15.526   -15.526     0.001     (0)  
+   CaH[14C]O3+     3.021e-17   2.771e-17   -16.520   -16.557    -0.037     (0)  
+   H[14C]O2[18O]-   2.854e-18   2.611e-18   -17.545   -17.583    -0.039     (0)  
+   H[14C]O[18O]O-   2.854e-18   2.611e-18   -17.545   -17.583    -0.039     (0)  
+   H[14C][18O]O2-   2.854e-18   2.611e-18   -17.545   -17.583    -0.039     (0)  
+   Ca[14C]O3       1.656e-18   1.659e-18   -17.781   -17.780     0.001     (0)  
+   [14C]O[18O]     1.238e-18   1.240e-18   -17.907   -17.907     0.001     (0)  
+   [14C]O3-2       8.495e-19   5.951e-19   -18.071   -18.225    -0.155     (0)  
+   CaH[14C]O2[18O]+   6.027e-20   5.529e-20   -19.220   -19.257    -0.037     (0)  
+   CaH[14C]O[18O]O+   6.027e-20   5.529e-20   -19.220   -19.257    -0.037     (0)  
+   CaH[14C][18O]O2+   6.027e-20   5.529e-20   -19.220   -19.257    -0.037     (0)  
+   Ca[14C]O2[18O]   9.912e-21   9.928e-21   -20.004   -20.003     0.001     (0)  
+   H[14C]O[18O]2-   5.695e-21   5.210e-21   -20.245   -20.283    -0.039     (0)  
+   H[14C][18O]2O-   5.695e-21   5.210e-21   -20.245   -20.283    -0.039     (0)  
+   H[14C][18O]O[18O]-   5.695e-21   5.210e-21   -20.245   -20.283    -0.039     (0)  
+   [14C]O2[18O]-2   5.085e-21   3.562e-21   -20.294   -20.448    -0.155     (0)  
 [18O](-2)     1.109e-01
    H2[18O]         1.108e-01   1.991e-03    -0.955    -2.701    -1.746     (0)  
    HCO2[18O]-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
-   HC[18O]O2-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    HCO[18O]O-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
+   HC[18O]O2-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-[18O](0)      2.541e-16
-   O[18O]          2.536e-16   2.540e-16   -15.596   -15.595     0.001     (0)  
-   [18O]2          2.530e-19   2.534e-19   -18.597   -18.596     0.001     (0)  
+   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+[18O](0)      0.000e+00
+   O[18O]          0.000e+00   0.000e+00   -68.222   -68.222     0.001     (0)  
+   [18O]2          0.000e+00   0.000e+00   -71.223   -71.223     0.001     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
   [13C][18O]2(g)   -8.86    -10.36   -1.50  [13C][18O]2
-  [13C]H4(g)     -123.48   -126.34   -2.86  [13C]H4
+  [13C]H4(g)      -18.23    -21.09   -2.86  [13C]H4
   [13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
   [13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
   [14C][18O]2(g)  -19.42    -20.93   -1.50  [14C][18O]2
-  [14C]H4(g)     -134.04   -136.90   -2.86  [14C]H4
+  [14C]H4(g)      -28.79    -31.65   -2.86  [14C]H4
   [14C]O2(g)      -14.06    -15.53   -1.47  [14C]O2
   [14C]O[18O](g)  -16.44    -18.23   -1.79  [14C]O[18O]
-  [18O]2(g)       -16.31    -18.60   -2.29  [18O]2
+  [18O]2(g)       -68.93    -71.22   -2.29  [18O]2
   C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
   Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
   Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
@@ -4342,14 +4348,14 @@ O(0)          1.276e-13
   CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
   CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
   Calcite          -0.01     -8.49   -8.48  CaCO3
-  CH4(g)         -121.52   -124.38   -2.86  CH4
+  CH4(g)          -16.27    -19.13   -2.86  CH4
   CO2(g)           -1.53     -3.00   -1.47  CO2
   CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-  H2(g)           -36.44    -39.59   -3.15  H2
+  H2(g)           -10.13    -13.28   -3.15  H2
   H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
   H2O(g)           -1.51     -0.00    1.51  H2O
-  O2(g)           -10.30    -13.20   -2.89  O2
-  O[18O](g)       -13.00    -15.90   -2.89  O[18O]
+  O2(g)           -62.93    -65.82   -2.89  O2
+  O[18O](g)       -65.63    -68.52   -2.89  O[18O]
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -4425,34 +4431,35 @@ Calcite                                     5.00e-04
                       Ca[13C]O2[18O](s)     3.37e-08     3.37e-08     6.75e-05
                       Ca[13C]O[18O]2(s)     6.92e-11     6.92e-11     1.38e-07
                        Ca[13C][18O]3(s)     4.74e-14     4.74e-14     9.48e-11
-                           Ca[14C]O3(s)     1.38e-16     1.38e-16     2.77e-13
-                      Ca[14C]O2[18O](s)     8.52e-19     8.52e-19     1.70e-15
-                      Ca[14C]O[18O]2(s)     1.75e-21     1.75e-21     3.50e-18
-                       Ca[14C][18O]3(s)     1.20e-24     1.20e-24     2.39e-21
+                           Ca[14C]O3(s)     1.38e-16     1.38e-16     2.76e-13
+                      Ca[14C]O2[18O](s)     8.51e-19     8.51e-19     1.70e-15
+                      Ca[14C]O[18O]2(s)     1.75e-21     1.75e-21     3.49e-18
+                       Ca[14C][18O]3(s)     1.20e-24     1.19e-24     2.39e-21
 
 --------------------------------Isotope Ratios---------------------------------
 
             Isotope Ratio	       Ratio	    Input Units
 
      R(18O)              	 1.99519e-03	         -4.994  permil    
-     R(13C)              	 1.11089e-02	        -6.3788  permil    
-     R(14C)              	 2.79554e-13	         23.774  pmc       
+     R(13C)              	 1.11089e-02	        -6.3751  permil    
+     R(14C)              	 2.79345e-13	         23.756  pmc       
      R(18O) H2O(l)       	 1.99518e-03	        -4.9955  permil    
      R(18O) OH-          	 1.92122e-03	        -41.883  permil    
      R(18O) H3O+         	 2.04132e-03	         18.012  permil    
-     R(18O) O2(aq)       	 1.99518e-03	        -4.9955  permil    
-     R(13C) CO2(aq)      	 1.10294e-02	         -13.49  permil    
-     R(14C) CO2(aq)      	 2.75564e-13	         23.435  pmc       
+     R(13C) CO2(aq)      	 1.10294e-02	        -13.486  permil    
+     R(14C) CO2(aq)      	 2.75358e-13	         23.417  pmc       
      R(18O) CO2(aq)      	 2.07915e-03	         36.878  permil    
      R(18O) HCO3-        	 1.99518e-03	        -4.9955  permil    
-     R(13C) HCO3-        	 1.11253e-02	        -4.9072  permil    
-     R(14C) HCO3-        	 2.80379e-13	         23.844  pmc       
+     R(13C) HCO3-        	 1.11254e-02	        -4.9035  permil    
+     R(14C) HCO3-        	 2.80170e-13	         23.826  pmc       
      R(18O) CO3-2        	 1.99518e-03	        -4.9955  permil    
-     R(13C) CO3-2        	 1.11094e-02	        -6.3352  permil    
-     R(14C) CO3-2        	 2.79575e-13	         23.776  pmc       
+     R(13C) CO3-2        	 1.11094e-02	        -6.3315  permil    
+     R(14C) CO3-2        	 2.79366e-13	         23.758  pmc       
+     R(13C) CH4(aq)      	 1.10294e-02	        -13.486  permil    
+     R(14C) CH4(aq)      	 2.75358e-13	         23.417  pmc       
      R(18O) Calcite      	 2.05262e-03	         23.651  permil    
-     R(13C) Calcite      	 1.11474e-02	        -2.9362  permil    
-     R(14C) Calcite      	 2.81491e-13	         23.939  pmc       
+     R(13C) Calcite      	 1.11474e-02	        -2.9325  permil    
+     R(14C) Calcite      	 2.81281e-13	         23.921  pmc       
 
 --------------------------------Isotope Alphas---------------------------------
 
@@ -4462,14 +4469,15 @@ Calcite                                     5.00e-04
 
 Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
 Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
-Alpha 18O O2(aq)/H2O(l)                           1   -2.2656e-09             0
 Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1   -7.6605e-12             0
+Alpha 18O HCO3-/H2O(l)                            1   -3.4417e-12             0
 Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
 Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1     -1.69e-09             0
+Alpha 18O CO3-2/H2O(l)                            1   -1.6652e-09             0
 Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
 Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
+Alpha 13C CH4(aq)/CO2(aq)                         1   -3.3307e-13             0
+Alpha 14C CH4(aq)/CO2(aq)                         1    4.2188e-12             0
 Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
 Alpha 13C Calcite/CO2(aq)                    1.0107        10.641        10.641
 Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
@@ -4481,42 +4489,42 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 	C                 5.840e-03   5.823e-03
 	Ca                2.451e-03   2.444e-03
 	[13C]             6.488e-05   6.469e-05
-	[14C]             1.633e-15   1.628e-15
+	[14C]             1.631e-15   1.627e-15
 	[18O]             1.109e-01   1.106e-01
 
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.989      Charge balance
-                                       pe  =  11.241      Adjusted to redox equilibrium
+                                       pe  =  -1.837      Adjusted to redox equilibrium
                         Activity of water  =   0.998
                  Ionic strength (mol/kgw)  =   7.138e-03
                        Mass of water (kg)  =   9.971e-01
                  Total alkalinity (eq/kg)  =   4.902e-03
                        Total CO2 (mol/kg)  =   5.840e-03
-                         Temperature (�C)  =  25.00
-                  Electrical balance (eq)  =   3.535e-13
+                         Temperature (°C)  =  25.00
+                  Electrical balance (eq)  =   1.844e-13
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
-                               Iterations  =  35 (136 overall)
+                               Iterations  =  90 (191 overall)
                                   Total H  = 1.110126e+02
                                   Total O  = 5.540996e+01
 
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm�/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
    H3O+            1.111e-07   1.027e-07    -6.954    -6.989    -0.034      0.00
    OH-             1.063e-07   9.713e-08    -6.973    -7.013    -0.039     (0)  
    H2O             5.556e+01   9.980e-01     1.745    -0.001     0.000     18.07
-C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -124.436  -124.435     0.001     (0)  
+C(-4)         1.531e-20
+   CH4             1.531e-20   1.533e-20   -19.815   -19.814     0.001     (0)  
 C(4)          5.840e-03
    HCO3-           4.704e-03   4.303e-03    -2.328    -2.366    -0.039     (0)  
    CO2             9.958e-04   9.975e-04    -3.002    -3.001     0.001     (0)  
    CaHCO3+         9.933e-05   9.112e-05    -4.003    -4.040    -0.037     (0)  
    HCO2[18O]-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
-   HC[18O]O2-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    HCO[18O]O-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
+   HC[18O]O2-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    CaCO3           5.461e-06   5.470e-06    -5.263    -5.262     0.001     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CO3-2           2.801e-06   1.962e-06    -5.553    -5.707    -0.155     (0)  
@@ -4524,9 +4532,9 @@ C(4)          5.840e-03
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaCO2[18O]      3.269e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-   HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HCO[18O]2-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HC[18O]2O-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
+   HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    CO2[18O]-2      1.677e-08   1.175e-08    -7.776    -7.930    -0.155     (0)  
 Ca            2.451e-03
    Ca+2            2.345e-03   1.659e-03    -2.630    -2.780    -0.150     (0)  
@@ -4534,81 +4542,81 @@ Ca            2.451e-03
    CaCO3           5.461e-06   5.470e-06    -5.263    -5.262     0.001     (0)  
    CaH[13C]O3+     1.105e-06   1.014e-06    -5.957    -5.994    -0.037     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    Ca[13C]O3       6.067e-08   6.077e-08    -7.217    -7.216     0.001     (0)  
    CaCO2[18O]      3.269e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-H(0)          4.940e-40
-   H2              2.470e-40   2.474e-40   -39.607   -39.607     0.001     (0)  
-O(0)          1.360e-13
-   O2              6.772e-14   6.783e-14   -13.169   -13.169     0.001     (0)  
-   O[18O]          2.702e-16   2.707e-16   -15.568   -15.568     0.001     (0)  
-[13C](-4)     0.000e+00
-   [13C]H4         0.000e+00   0.000e+00  -126.394  -126.393     0.001     (0)  
+H(0)          7.063e-14
+   H2              3.531e-14   3.537e-14   -13.452   -13.451     0.001     (0)  
+O(0)          0.000e+00
+   O2              0.000e+00   0.000e+00   -65.480   -65.479     0.001     (0)  
+   O[18O]          0.000e+00   0.000e+00   -67.879   -67.878     0.001     (0)  
+[13C](-4)     1.688e-22
+   [13C]H4         1.688e-22   1.691e-22   -21.773   -21.772     0.001     (0)  
 [13C](4)      6.488e-05
    H[13C]O3-       5.233e-05   4.788e-05    -4.281    -4.320    -0.039     (0)  
    [13C]O2         1.098e-05   1.100e-05    -4.959    -4.959     0.001     (0)  
    CaH[13C]O3+     1.105e-06   1.014e-06    -5.957    -5.994    -0.037     (0)  
    H[13C]O2[18O]-   1.044e-07   9.552e-08    -6.981    -7.020    -0.039     (0)  
-   H[13C][18O]O2-   1.044e-07   9.552e-08    -6.981    -7.020    -0.039     (0)  
    H[13C]O[18O]O-   1.044e-07   9.552e-08    -6.981    -7.020    -0.039     (0)  
+   H[13C][18O]O2-   1.044e-07   9.552e-08    -6.981    -7.020    -0.039     (0)  
    Ca[13C]O3       6.067e-08   6.077e-08    -7.217    -7.216     0.001     (0)  
    [13C]O[18O]     4.567e-08   4.575e-08    -7.340    -7.340     0.001     (0)  
    [13C]O3-2       3.112e-08   2.180e-08    -7.507    -7.662    -0.155     (0)  
+   CaH[13C]O2[18O]+   2.205e-09   2.022e-09    -8.657    -8.694    -0.037     (0)  
    CaH[13C]O[18O]O+   2.205e-09   2.022e-09    -8.657    -8.694    -0.037     (0)  
    CaH[13C][18O]O2+   2.205e-09   2.022e-09    -8.657    -8.694    -0.037     (0)  
-   CaH[13C]O2[18O]+   2.205e-09   2.022e-09    -8.657    -8.694    -0.037     (0)  
    Ca[13C]O2[18O]   3.631e-10   3.637e-10    -9.440    -9.439     0.001     (0)  
-   H[13C][18O]O[18O]-   2.083e-10   1.906e-10    -9.681    -9.720    -0.039     (0)  
-   H[13C][18O]2O-   2.083e-10   1.906e-10    -9.681    -9.720    -0.039     (0)  
    H[13C]O[18O]2-   2.083e-10   1.906e-10    -9.681    -9.720    -0.039     (0)  
+   H[13C][18O]2O-   2.083e-10   1.906e-10    -9.681    -9.720    -0.039     (0)  
+   H[13C][18O]O[18O]-   2.083e-10   1.906e-10    -9.681    -9.720    -0.039     (0)  
    [13C]O2[18O]-2   1.863e-10   1.305e-10    -9.730    -9.884    -0.155     (0)  
-[14C](-4)     0.000e+00
-   [14C]H4         0.000e+00   0.000e+00  -136.996  -136.995     0.001     (0)  
-[14C](4)      1.633e-15
-   H[14C]O3-       1.319e-15   1.207e-15   -14.880   -14.918    -0.039     (0)  
-   [14C]O2         2.744e-16   2.749e-16   -15.562   -15.561     0.001     (0)  
-   CaH[14C]O3+     2.785e-17   2.555e-17   -16.555   -16.593    -0.037     (0)  
-   H[14C][18O]O2-   2.631e-18   2.407e-18   -17.580   -17.618    -0.039     (0)  
-   H[14C]O[18O]O-   2.631e-18   2.407e-18   -17.580   -17.618    -0.039     (0)  
-   H[14C]O2[18O]-   2.631e-18   2.407e-18   -17.580   -17.618    -0.039     (0)  
-   Ca[14C]O3       1.527e-18   1.529e-18   -17.816   -17.816     0.001     (0)  
-   [14C]O[18O]     1.141e-18   1.143e-18   -17.943   -17.942     0.001     (0)  
-   [14C]O3-2       7.832e-19   5.486e-19   -18.106   -18.261    -0.155     (0)  
-   CaH[14C]O2[18O]+   5.556e-20   5.097e-20   -19.255   -19.293    -0.037     (0)  
-   CaH[14C][18O]O2+   5.556e-20   5.097e-20   -19.255   -19.293    -0.037     (0)  
-   CaH[14C]O[18O]O+   5.556e-20   5.097e-20   -19.255   -19.293    -0.037     (0)  
-   Ca[14C]O2[18O]   9.138e-21   9.153e-21   -20.039   -20.038     0.001     (0)  
-   H[14C][18O]O[18O]-   5.250e-21   4.803e-21   -20.280   -20.318    -0.039     (0)  
-   H[14C]O[18O]2-   5.250e-21   4.803e-21   -20.280   -20.318    -0.039     (0)  
-   H[14C][18O]2O-   5.250e-21   4.803e-21   -20.280   -20.318    -0.039     (0)  
-   [14C]O2[18O]-2   4.688e-21   3.284e-21   -20.329   -20.484    -0.155     (0)  
+[14C](-4)     4.215e-33
+   [14C]H4         4.215e-33   4.222e-33   -32.375   -32.374     0.001     (0)  
+[14C](4)      1.631e-15
+   H[14C]O3-       1.318e-15   1.206e-15   -14.880   -14.919    -0.039     (0)  
+   [14C]O2         2.742e-16   2.747e-16   -15.562   -15.561     0.001     (0)  
+   CaH[14C]O3+     2.783e-17   2.553e-17   -16.556   -16.593    -0.037     (0)  
+   H[14C]O2[18O]-   2.629e-18   2.405e-18   -17.580   -17.619    -0.039     (0)  
+   H[14C]O[18O]O-   2.629e-18   2.405e-18   -17.580   -17.619    -0.039     (0)  
+   H[14C][18O]O2-   2.629e-18   2.405e-18   -17.580   -17.619    -0.039     (0)  
+   Ca[14C]O3       1.526e-18   1.528e-18   -17.817   -17.816     0.001     (0)  
+   [14C]O[18O]     1.140e-18   1.142e-18   -17.943   -17.942     0.001     (0)  
+   [14C]O3-2       7.826e-19   5.482e-19   -18.106   -18.261    -0.155     (0)  
+   CaH[14C]O2[18O]+   5.552e-20   5.093e-20   -19.256   -19.293    -0.037     (0)  
+   CaH[14C]O[18O]O+   5.552e-20   5.093e-20   -19.256   -19.293    -0.037     (0)  
+   CaH[14C][18O]O2+   5.552e-20   5.093e-20   -19.256   -19.293    -0.037     (0)  
+   Ca[14C]O2[18O]   9.131e-21   9.146e-21   -20.039   -20.039     0.001     (0)  
+   H[14C]O[18O]2-   5.246e-21   4.799e-21   -20.280   -20.319    -0.039     (0)  
+   H[14C][18O]2O-   5.246e-21   4.799e-21   -20.280   -20.319    -0.039     (0)  
+   H[14C][18O]O[18O]-   5.246e-21   4.799e-21   -20.280   -20.319    -0.039     (0)  
+   [14C]O2[18O]-2   4.684e-21   3.282e-21   -20.329   -20.484    -0.155     (0)  
 [18O](-2)     1.109e-01
    H2[18O]         1.108e-01   1.991e-03    -0.955    -2.701    -1.746     (0)  
    HCO2[18O]-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
-   HC[18O]O2-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    HCO[18O]O-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
+   HC[18O]O2-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-[18O](0)      2.708e-16
-   O[18O]          2.702e-16   2.707e-16   -15.568   -15.568     0.001     (0)  
-   [18O]2          2.696e-19   2.700e-19   -18.569   -18.569     0.001     (0)  
+[18O](0)      0.000e+00
+   O[18O]          0.000e+00   0.000e+00   -67.879   -67.878     0.001     (0)  
+   [18O]2          0.000e+00   0.000e+00   -70.880   -70.879     0.001     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
   [13C][18O]2(g)   -8.86    -10.36   -1.50  [13C][18O]2
-  [13C]H4(g)     -123.53   -126.39   -2.86  [13C]H4
+  [13C]H4(g)      -18.91    -21.77   -2.86  [13C]H4
   [13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
   [13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
   [14C][18O]2(g)  -19.46    -20.96   -1.50  [14C][18O]2
-  [14C]H4(g)     -134.14   -137.00   -2.86  [14C]H4
+  [14C]H4(g)      -29.51    -32.37   -2.86  [14C]H4
   [14C]O2(g)      -14.09    -15.56   -1.47  [14C]O2
   [14C]O[18O](g)  -16.47    -18.26   -1.79  [14C]O[18O]
-  [18O]2(g)       -16.28    -18.57   -2.29  [18O]2
+  [18O]2(g)       -68.59    -70.88   -2.29  [18O]2
   C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
   Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
   Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
@@ -4622,14 +4630,14 @@ O(0)          1.360e-13
   CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
   CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
   Calcite          -0.01     -8.49   -8.48  CaCO3
-  CH4(g)         -121.58   -124.44   -2.86  CH4
+  CH4(g)          -16.95    -19.81   -2.86  CH4
   CO2(g)           -1.53     -3.00   -1.47  CO2
   CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-  H2(g)           -36.46    -39.61   -3.15  H2
+  H2(g)           -10.30    -13.45   -3.15  H2
   H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
   H2O(g)           -1.51     -0.00    1.51  H2O
-  O2(g)           -10.28    -13.17   -2.89  O2
-  O[18O](g)       -12.98    -15.87   -2.89  O[18O]
+  O2(g)           -62.59    -65.48   -2.89  O2
+  O[18O](g)       -65.29    -68.18   -2.89  O[18O]
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -4700,7 +4708,7 @@ Calcite                                     5.00e-04
                       Ca[13C]O[18O]2(s)     6.93e-11     6.93e-11     1.39e-07
                        Ca[13C][18O]3(s)     4.74e-14     4.74e-14     9.48e-11
                            Ca[14C]O3(s)     1.27e-16     1.27e-16     2.55e-13
-                      Ca[14C]O2[18O](s)     7.85e-19     7.85e-19     1.57e-15
+                      Ca[14C]O2[18O](s)     7.84e-19     7.84e-19     1.57e-15
                       Ca[14C]O[18O]2(s)     1.61e-21     1.61e-21     3.22e-18
                        Ca[14C][18O]3(s)     1.10e-24     1.10e-24     2.20e-21
 
@@ -4709,24 +4717,25 @@ Calcite                                     5.00e-04
             Isotope Ratio	       Ratio	    Input Units
 
      R(18O)              	 1.99519e-03	        -4.9939  permil    
-     R(13C)              	 1.11133e-02	        -5.9869  permil    
-     R(14C)              	 2.57534e-13	         21.901  pmc       
+     R(13C)              	 1.11133e-02	        -5.9835  permil    
+     R(14C)              	 2.57341e-13	         21.885  pmc       
      R(18O) H2O(l)       	 1.99518e-03	        -4.9954  permil    
      R(18O) OH-          	 1.92122e-03	        -41.883  permil    
      R(18O) H3O+         	 2.04132e-03	         18.012  permil    
-     R(18O) O2(aq)       	 1.99518e-03	        -4.9954  permil    
-     R(13C) CO2(aq)      	 1.10337e-02	        -13.101  permil    
-     R(14C) CO2(aq)      	 2.53858e-13	         21.589  pmc       
+     R(13C) CO2(aq)      	 1.10338e-02	        -13.097  permil    
+     R(14C) CO2(aq)      	 2.53668e-13	         21.573  pmc       
      R(18O) CO2(aq)      	 2.07915e-03	         36.878  permil    
      R(18O) HCO3-        	 1.99518e-03	        -4.9954  permil    
-     R(13C) HCO3-        	 1.11297e-02	        -4.5147  permil    
-     R(14C) HCO3-        	 2.58294e-13	         21.966  pmc       
+     R(13C) HCO3-        	 1.11298e-02	        -4.5113  permil    
+     R(14C) HCO3-        	 2.58101e-13	         21.949  pmc       
      R(18O) CO3-2        	 1.99518e-03	        -4.9954  permil    
-     R(13C) CO3-2        	 1.11138e-02	        -5.9433  permil    
-     R(14C) CO3-2        	 2.57554e-13	         21.903  pmc       
+     R(13C) CO3-2        	 1.11138e-02	        -5.9399  permil    
+     R(14C) CO3-2        	 2.57361e-13	         21.887  pmc       
+     R(13C) CH4(aq)      	 1.10338e-02	        -13.097  permil    
+     R(14C) CH4(aq)      	 2.53668e-13	         21.573  pmc       
      R(18O) Calcite      	 2.05262e-03	         23.651  permil    
-     R(13C) Calcite      	 1.11518e-02	         -2.543  permil    
-     R(14C) Calcite      	 2.59319e-13	         22.053  pmc       
+     R(13C) Calcite      	 1.11518e-02	        -2.5396  permil    
+     R(14C) Calcite      	 2.59125e-13	         22.037  pmc       
 
 --------------------------------Isotope Alphas---------------------------------
 
@@ -4736,14 +4745,15 @@ Calcite                                     5.00e-04
 
 Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
 Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
-Alpha 18O O2(aq)/H2O(l)                           1    -2.253e-09             0
 Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1   -2.7756e-12             0
+Alpha 18O HCO3-/H2O(l)                            1   -7.9936e-12             0
 Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
 Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1   -1.5685e-09             0
+Alpha 18O CO3-2/H2O(l)                            1   -1.6596e-09             0
 Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
 Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
+Alpha 13C CH4(aq)/CO2(aq)                         1    1.1102e-12             0
+Alpha 14C CH4(aq)/CO2(aq)                         1   -2.7756e-12             0
 Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
 Alpha 13C Calcite/CO2(aq)                    1.0107        10.641        10.641
 Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
@@ -4755,52 +4765,52 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 	C                 5.840e-03   5.823e-03
 	Ca                2.451e-03   2.444e-03
 	[13C]             6.490e-05   6.471e-05
-	[14C]             1.504e-15   1.500e-15
+	[14C]             1.503e-15   1.499e-15
 	[18O]             1.109e-01   1.106e-01
 
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.989      Charge balance
-                                       pe  =  11.231      Adjusted to redox equilibrium
+                                       pe  =  -1.891      Adjusted to redox equilibrium
                         Activity of water  =   0.998
                  Ionic strength (mol/kgw)  =   7.138e-03
                        Mass of water (kg)  =   9.971e-01
                  Total alkalinity (eq/kg)  =   4.902e-03
                        Total CO2 (mol/kg)  =   5.840e-03
-                         Temperature (�C)  =  25.00
-                  Electrical balance (eq)  =   3.535e-13
+                         Temperature (°C)  =  25.00
+                  Electrical balance (eq)  =   1.843e-13
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
-                               Iterations  =  45
+                               Iterations  =  94
                                   Total H  = 1.110126e+02
                                   Total O  = 5.540996e+01
 
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm�/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
    H3O+            1.111e-07   1.027e-07    -6.954    -6.989    -0.034      0.00
    OH-             1.063e-07   9.713e-08    -6.973    -7.013    -0.039     (0)  
    H2O             5.556e+01   9.980e-01     1.745    -0.001     0.000     18.07
-C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -124.361  -124.360     0.001     (0)  
+C(-4)         4.135e-20
+   CH4             4.135e-20   4.142e-20   -19.384   -19.383     0.001     (0)  
 C(4)          5.840e-03
    HCO3-           4.704e-03   4.303e-03    -2.328    -2.366    -0.039     (0)  
    CO2             9.958e-04   9.975e-04    -3.002    -3.001     0.001     (0)  
    CaHCO3+         9.933e-05   9.111e-05    -4.003    -4.040    -0.037     (0)  
-   HC[18O]O2-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    HCO2[18O]-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
+   HCO[18O]O-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
+   HC[18O]O2-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    CaCO3           5.461e-06   5.470e-06    -5.263    -5.262     0.001     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CO3-2           2.801e-06   1.962e-06    -5.553    -5.707    -0.155     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaCO2[18O]      3.269e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-   HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HCO[18O]2-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HC[18O]2O-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
+   HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    CO2[18O]-2      1.677e-08   1.175e-08    -7.776    -7.930    -0.155     (0)  
 Ca            2.451e-03
    Ca+2            2.345e-03   1.659e-03    -2.630    -2.780    -0.150     (0)  
@@ -4808,81 +4818,81 @@ Ca            2.451e-03
    CaCO3           5.461e-06   5.470e-06    -5.263    -5.262     0.001     (0)  
    CaH[13C]O3+     1.105e-06   1.014e-06    -5.956    -5.994    -0.037     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    Ca[13C]O3       6.069e-08   6.079e-08    -7.217    -7.216     0.001     (0)  
    CaCO2[18O]      3.269e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-H(0)          5.158e-40
-   H2              2.579e-40   2.583e-40   -39.589   -39.588     0.001     (0)  
-O(0)          1.247e-13
-   O2              6.211e-14   6.221e-14   -13.207   -13.206     0.001     (0)  
-   O[18O]          2.478e-16   2.482e-16   -15.606   -15.605     0.001     (0)  
-[13C](-4)     0.000e+00
-   [13C]H4         0.000e+00   0.000e+00  -126.318  -126.318     0.001     (0)  
+H(0)          9.055e-14
+   H2              4.527e-14   4.535e-14   -13.344   -13.343     0.001     (0)  
+O(0)          0.000e+00
+   O2              0.000e+00   0.000e+00   -65.696   -65.695     0.001     (0)  
+   O[18O]          0.000e+00   0.000e+00   -68.095   -68.094     0.001     (0)  
+[13C](-4)     4.563e-22
+   [13C]H4         4.563e-22   4.570e-22   -21.341   -21.340     0.001     (0)  
 [13C](4)      6.490e-05
    H[13C]O3-       5.235e-05   4.789e-05    -4.281    -4.320    -0.039     (0)  
    [13C]O2         1.099e-05   1.101e-05    -4.959    -4.958     0.001     (0)  
    CaH[13C]O3+     1.105e-06   1.014e-06    -5.956    -5.994    -0.037     (0)  
-   H[13C][18O]O2-   1.044e-07   9.556e-08    -6.981    -7.020    -0.039     (0)  
-   H[13C]O[18O]O-   1.044e-07   9.556e-08    -6.981    -7.020    -0.039     (0)  
    H[13C]O2[18O]-   1.044e-07   9.556e-08    -6.981    -7.020    -0.039     (0)  
+   H[13C]O[18O]O-   1.044e-07   9.556e-08    -6.981    -7.020    -0.039     (0)  
+   H[13C][18O]O2-   1.044e-07   9.556e-08    -6.981    -7.020    -0.039     (0)  
    Ca[13C]O3       6.069e-08   6.079e-08    -7.217    -7.216     0.001     (0)  
    [13C]O[18O]     4.569e-08   4.577e-08    -7.340    -7.339     0.001     (0)  
    [13C]O3-2       3.113e-08   2.181e-08    -7.507    -7.661    -0.155     (0)  
-   CaH[13C][18O]O2+   2.206e-09   2.023e-09    -8.656    -8.694    -0.037     (0)  
    CaH[13C]O2[18O]+   2.206e-09   2.023e-09    -8.656    -8.694    -0.037     (0)  
    CaH[13C]O[18O]O+   2.206e-09   2.023e-09    -8.656    -8.694    -0.037     (0)  
+   CaH[13C][18O]O2+   2.206e-09   2.023e-09    -8.656    -8.694    -0.037     (0)  
    Ca[13C]O2[18O]   3.633e-10   3.639e-10    -9.440    -9.439     0.001     (0)  
-   H[13C][18O]O[18O]-   2.084e-10   1.907e-10    -9.681    -9.720    -0.039     (0)  
-   H[13C][18O]2O-   2.084e-10   1.907e-10    -9.681    -9.720    -0.039     (0)  
    H[13C]O[18O]2-   2.084e-10   1.907e-10    -9.681    -9.720    -0.039     (0)  
+   H[13C][18O]2O-   2.084e-10   1.907e-10    -9.681    -9.720    -0.039     (0)  
+   H[13C][18O]O[18O]-   2.084e-10   1.907e-10    -9.681    -9.720    -0.039     (0)  
    [13C]O2[18O]-2   1.863e-10   1.305e-10    -9.730    -9.884    -0.155     (0)  
-[14C](-4)     0.000e+00
-   [14C]H4         0.000e+00   0.000e+00  -136.956  -136.956     0.001     (0)  
-[14C](4)      1.504e-15
-   H[14C]O3-       1.215e-15   1.112e-15   -14.915   -14.954    -0.039     (0)  
-   [14C]O2         2.528e-16   2.532e-16   -15.597   -15.597     0.001     (0)  
-   CaH[14C]O3+     2.566e-17   2.353e-17   -16.591   -16.628    -0.037     (0)  
-   H[14C][18O]O2-   2.424e-18   2.218e-18   -17.615   -17.654    -0.039     (0)  
-   H[14C]O[18O]O-   2.424e-18   2.218e-18   -17.615   -17.654    -0.039     (0)  
-   H[14C]O2[18O]-   2.424e-18   2.218e-18   -17.615   -17.654    -0.039     (0)  
-   Ca[14C]O3       1.406e-18   1.409e-18   -17.852   -17.851     0.001     (0)  
-   [14C]O[18O]     1.051e-18   1.053e-18   -17.978   -17.978     0.001     (0)  
-   [14C]O3-2       7.215e-19   5.054e-19   -18.142   -18.296    -0.155     (0)  
-   CaH[14C]O2[18O]+   5.119e-20   4.696e-20   -19.291   -19.328    -0.037     (0)  
-   CaH[14C][18O]O2+   5.119e-20   4.696e-20   -19.291   -19.328    -0.037     (0)  
-   CaH[14C]O[18O]O+   5.119e-20   4.696e-20   -19.291   -19.328    -0.037     (0)  
-   Ca[14C]O2[18O]   8.418e-21   8.432e-21   -20.075   -20.074     0.001     (0)  
-   H[14C]O[18O]2-   4.836e-21   4.425e-21   -20.315   -20.354    -0.039     (0)  
-   H[14C][18O]2O-   4.836e-21   4.425e-21   -20.315   -20.354    -0.039     (0)  
-   H[14C][18O]O[18O]-   4.836e-21   4.425e-21   -20.315   -20.354    -0.039     (0)  
-   [14C]O2[18O]-2   4.318e-21   3.025e-21   -20.365   -20.519    -0.155     (0)  
+[14C](-4)     1.049e-32
+   [14C]H4         1.049e-32   1.051e-32   -31.979   -31.979     0.001     (0)  
+[14C](4)      1.503e-15
+   H[14C]O3-       1.214e-15   1.111e-15   -14.916   -14.954    -0.039     (0)  
+   [14C]O2         2.526e-16   2.530e-16   -15.598   -15.597     0.001     (0)  
+   CaH[14C]O3+     2.564e-17   2.352e-17   -16.591   -16.629    -0.037     (0)  
+   H[14C]O2[18O]-   2.422e-18   2.216e-18   -17.616   -17.654    -0.039     (0)  
+   H[14C]O[18O]O-   2.422e-18   2.216e-18   -17.616   -17.654    -0.039     (0)  
+   H[14C][18O]O2-   2.422e-18   2.216e-18   -17.616   -17.654    -0.039     (0)  
+   Ca[14C]O3       1.405e-18   1.408e-18   -17.852   -17.851     0.001     (0)  
+   [14C]O[18O]     1.050e-18   1.052e-18   -17.979   -17.978     0.001     (0)  
+   [14C]O3-2       7.209e-19   5.051e-19   -18.142   -18.297    -0.155     (0)  
+   CaH[14C]O2[18O]+   5.115e-20   4.692e-20   -19.291   -19.329    -0.037     (0)  
+   CaH[14C]O[18O]O+   5.115e-20   4.692e-20   -19.291   -19.329    -0.037     (0)  
+   CaH[14C][18O]O2+   5.115e-20   4.692e-20   -19.291   -19.329    -0.037     (0)  
+   Ca[14C]O2[18O]   8.412e-21   8.426e-21   -20.075   -20.074     0.001     (0)  
+   H[14C]O[18O]2-   4.833e-21   4.421e-21   -20.316   -20.354    -0.039     (0)  
+   H[14C][18O]2O-   4.833e-21   4.421e-21   -20.316   -20.354    -0.039     (0)  
+   H[14C][18O]O[18O]-   4.833e-21   4.421e-21   -20.316   -20.354    -0.039     (0)  
+   [14C]O2[18O]-2   4.315e-21   3.023e-21   -20.365   -20.520    -0.155     (0)  
 [18O](-2)     1.109e-01
    H2[18O]         1.108e-01   1.991e-03    -0.955    -2.701    -1.746     (0)  
    HCO2[18O]-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
-   HC[18O]O2-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    HCO[18O]O-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
+   HC[18O]O2-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-[18O](0)      2.483e-16
-   O[18O]          2.478e-16   2.482e-16   -15.606   -15.605     0.001     (0)  
-   [18O]2          2.472e-19   2.476e-19   -18.607   -18.606     0.001     (0)  
+   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+[18O](0)      0.000e+00
+   O[18O]          0.000e+00   0.000e+00   -68.095   -68.094     0.001     (0)  
+   [18O]2          0.000e+00   0.000e+00   -71.096   -71.095     0.001     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
   [13C][18O]2(g)   -8.86    -10.36   -1.50  [13C][18O]2
-  [13C]H4(g)     -123.46   -126.32   -2.86  [13C]H4
+  [13C]H4(g)      -18.48    -21.34   -2.86  [13C]H4
   [13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
   [13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
   [14C][18O]2(g)  -19.49    -21.00   -1.50  [14C][18O]2
-  [14C]H4(g)     -134.10   -136.96   -2.86  [14C]H4
+  [14C]H4(g)      -29.12    -31.98   -2.86  [14C]H4
   [14C]O2(g)      -14.13    -15.60   -1.47  [14C]O2
   [14C]O[18O](g)  -16.51    -18.30   -1.79  [14C]O[18O]
-  [18O]2(g)       -16.32    -18.61   -2.29  [18O]2
+  [18O]2(g)       -68.80    -71.09   -2.29  [18O]2
   C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
   Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
   Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
@@ -4896,14 +4906,14 @@ O(0)          1.247e-13
   CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
   CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
   Calcite          -0.01     -8.49   -8.48  CaCO3
-  CH4(g)         -121.50   -124.36   -2.86  CH4
+  CH4(g)          -16.52    -19.38   -2.86  CH4
   CO2(g)           -1.53     -3.00   -1.47  CO2
   CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-  H2(g)           -36.44    -39.59   -3.15  H2
+  H2(g)           -10.19    -13.34   -3.15  H2
   H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
   H2O(g)           -1.51     -0.00    1.51  H2O
-  O2(g)           -10.31    -13.21   -2.89  O2
-  O[18O](g)       -13.01    -15.91   -2.89  O[18O]
+  O2(g)           -62.80    -65.69   -2.89  O2
+  O[18O](g)       -65.50    -68.39   -2.89  O[18O]
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -4980,33 +4990,34 @@ Calcite                                     5.00e-04
                       Ca[13C]O[18O]2(s)     6.93e-11     6.93e-11     1.39e-07
                        Ca[13C][18O]3(s)     4.74e-14     4.74e-14     9.48e-11
                            Ca[14C]O3(s)     1.17e-16     1.17e-16     2.35e-13
-                      Ca[14C]O2[18O](s)     1.00e-27     0.00e+00     2.00e-24
+                      Ca[14C]O2[18O](s)     7.22e-19     7.22e-19     1.44e-15
                       Ca[14C]O[18O]2(s)     1.48e-21     1.48e-21     2.97e-18
-                       Ca[14C][18O]3(s)     1.02e-24     1.01e-24     2.03e-21
+                       Ca[14C][18O]3(s)     1.01e-24     1.01e-24     2.03e-21
 
 --------------------------------Isotope Ratios---------------------------------
 
             Isotope Ratio	       Ratio	    Input Units
 
      R(18O)              	 1.99519e-03	        -4.9937  permil    
-     R(13C)              	 1.11173e-02	        -5.6258  permil    
-     R(14C)              	 2.37363e-13	         20.186  pmc       
+     R(13C)              	 1.11173e-02	        -5.6227  permil    
+     R(14C)              	 2.37071e-13	         20.161  pmc       
      R(18O) H2O(l)       	 1.99518e-03	        -4.9952  permil    
      R(18O) OH-          	 1.92122e-03	        -41.882  permil    
      R(18O) H3O+         	 2.04132e-03	         18.013  permil    
-     R(18O) O2(aq)       	 1.99518e-03	        -4.9952  permil    
-     R(13C) CO2(aq)      	 1.10377e-02	        -12.742  permil    
-     R(14C) CO2(aq)      	 2.33975e-13	         19.898  pmc       
+     R(13C) CO2(aq)      	 1.10378e-02	        -12.739  permil    
+     R(14C) CO2(aq)      	 2.33687e-13	         19.873  pmc       
      R(18O) CO2(aq)      	 2.07915e-03	         36.879  permil    
      R(18O) HCO3-        	 1.99518e-03	        -4.9952  permil    
-     R(13C) HCO3-        	 1.11338e-02	        -4.1531  permil    
-     R(14C) HCO3-        	 2.38064e-13	         20.245  pmc       
+     R(13C) HCO3-        	 1.11338e-02	          -4.15  permil    
+     R(14C) HCO3-        	 2.37771e-13	         20.221  pmc       
      R(18O) CO3-2        	 1.99518e-03	        -4.9952  permil    
-     R(13C) CO3-2        	 1.11178e-02	        -5.5822  permil    
-     R(14C) CO3-2        	 2.37381e-13	         20.187  pmc       
+     R(13C) CO3-2        	 1.11178e-02	        -5.5791  permil    
+     R(14C) CO3-2        	 2.37089e-13	         20.163  pmc       
+     R(13C) CH4(aq)      	 1.10378e-02	        -12.739  permil    
+     R(14C) CH4(aq)      	 2.33687e-13	         19.873  pmc       
      R(18O) Calcite      	 2.05262e-03	         23.651  permil    
-     R(13C) Calcite      	 1.11558e-02	        -2.1807  permil    
-     R(14C) Calcite      	 2.37545e-13	         20.201  pmc       
+     R(13C) Calcite      	 1.11559e-02	        -2.1775  permil    
+     R(14C) Calcite      	 2.38714e-13	         20.301  pmc       
 
 --------------------------------Isotope Alphas---------------------------------
 
@@ -5016,17 +5027,18 @@ Calcite                                     5.00e-04
 
 Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
 Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
-Alpha 18O O2(aq)/H2O(l)                           1   -2.2684e-09             0
 Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1   -2.4425e-12             0
+Alpha 18O HCO3-/H2O(l)                            1   -2.9976e-12             0
 Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
 Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1   -1.7022e-09             0
+Alpha 18O CO3-2/H2O(l)                            1   -1.7513e-09             0
 Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
 Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
+Alpha 13C CH4(aq)/CO2(aq)                         1   -7.7716e-13             0
+Alpha 14C CH4(aq)/CO2(aq)                         1    7.3275e-12             0
 Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
 Alpha 13C Calcite/CO2(aq)                    1.0107        10.641        10.641
-Alpha 14C Calcite/CO2(aq)                    1.0153        15.143        21.282
+Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 
 -----------------------------Solution composition------------------------------
 
@@ -5035,41 +5047,41 @@ Alpha 14C Calcite/CO2(aq)                    1.0153        15.143        21.282
 	C                 5.840e-03   5.823e-03
 	Ca                2.451e-03   2.444e-03
 	[13C]             6.493e-05   6.474e-05
-	[14C]             1.386e-15   1.382e-15
+	[14C]             1.385e-15   1.380e-15
 	[18O]             1.109e-01   1.106e-01
 
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.989      Charge balance
-                                       pe  =  11.228      Adjusted to redox equilibrium
+                                       pe  =  -1.767      Adjusted to redox equilibrium
                         Activity of water  =   0.998
                  Ionic strength (mol/kgw)  =   7.138e-03
                        Mass of water (kg)  =   9.971e-01
                  Total alkalinity (eq/kg)  =   4.902e-03
                        Total CO2 (mol/kg)  =   5.840e-03
-                         Temperature (�C)  =  25.00
-                  Electrical balance (eq)  =   3.535e-13
+                         Temperature (°C)  =  25.00
+                  Electrical balance (eq)  =   1.843e-13
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
-                               Iterations  =  36 (137 overall)
+                               Iterations  =  98 (199 overall)
                                   Total H  = 1.110126e+02
                                   Total O  = 5.540996e+01
 
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm�/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
    H3O+            1.111e-07   1.027e-07    -6.954    -6.989    -0.034      0.00
    OH-             1.063e-07   9.713e-08    -6.973    -7.013    -0.039     (0)  
    H2O             5.556e+01   9.980e-01     1.745    -0.001     0.000     18.07
-C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -124.338  -124.337     0.001     (0)  
+C(-4)         4.221e-21
+   CH4             4.221e-21   4.228e-21   -20.375   -20.374     0.001     (0)  
 C(4)          5.840e-03
    HCO3-           4.704e-03   4.303e-03    -2.328    -2.366    -0.039     (0)  
    CO2             9.958e-04   9.975e-04    -3.002    -3.001     0.001     (0)  
    CaHCO3+         9.933e-05   9.111e-05    -4.003    -4.040    -0.037     (0)  
-   HCO[18O]O-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    HCO2[18O]-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
+   HCO[18O]O-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    HC[18O]O2-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    CaCO3           5.461e-06   5.470e-06    -5.263    -5.262     0.001     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
@@ -5078,9 +5090,9 @@ C(4)          5.840e-03
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaCO2[18O]      3.269e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-   HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HCO[18O]2-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HC[18O]2O-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
+   HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    CO2[18O]-2      1.677e-08   1.175e-08    -7.776    -7.930    -0.155     (0)  
 Ca            2.451e-03
    Ca+2            2.345e-03   1.659e-03    -2.630    -2.780    -0.150     (0)  
@@ -5088,23 +5100,23 @@ Ca            2.451e-03
    CaCO3           5.461e-06   5.470e-06    -5.263    -5.262     0.001     (0)  
    CaH[13C]O3+     1.106e-06   1.014e-06    -5.956    -5.994    -0.037     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    Ca[13C]O3       6.071e-08   6.081e-08    -7.217    -7.216     0.001     (0)  
    CaCO2[18O]      3.269e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-H(0)          5.227e-40
-   H2              2.613e-40   2.618e-40   -39.583   -39.582     0.001     (0)  
-O(0)          1.215e-13
-   O2              6.049e-14   6.059e-14   -13.218   -13.218     0.001     (0)  
-   O[18O]          2.414e-16   2.418e-16   -15.617   -15.617     0.001     (0)  
-[13C](-4)     0.000e+00
-   [13C]H4         0.000e+00   0.000e+00  -126.295  -126.294     0.001     (0)  
+H(0)          5.118e-14
+   H2              2.559e-14   2.563e-14   -13.592   -13.591     0.001     (0)  
+O(0)          0.000e+00
+   O2              0.000e+00   0.000e+00   -65.200   -65.199     0.001     (0)  
+   O[18O]          0.000e+00   0.000e+00   -67.599   -67.598     0.001     (0)  
+[13C](-4)     4.659e-23
+   [13C]H4         4.659e-23   4.667e-23   -22.332   -22.331     0.001     (0)  
 [13C](4)      6.493e-05
    H[13C]O3-       5.237e-05   4.791e-05    -4.281    -4.320    -0.039     (0)  
    [13C]O2         1.099e-05   1.101e-05    -4.959    -4.958     0.001     (0)  
    CaH[13C]O3+     1.106e-06   1.014e-06    -5.956    -5.994    -0.037     (0)  
-   H[13C]O[18O]O-   1.045e-07   9.559e-08    -6.981    -7.020    -0.039     (0)  
    H[13C]O2[18O]-   1.045e-07   9.559e-08    -6.981    -7.020    -0.039     (0)  
+   H[13C]O[18O]O-   1.045e-07   9.559e-08    -6.981    -7.020    -0.039     (0)  
    H[13C][18O]O2-   1.045e-07   9.559e-08    -6.981    -7.020    -0.039     (0)  
    Ca[13C]O3       6.071e-08   6.081e-08    -7.217    -7.216     0.001     (0)  
    [13C]O[18O]     4.571e-08   4.578e-08    -7.340    -7.339     0.001     (0)  
@@ -5113,56 +5125,56 @@ O(0)          1.215e-13
    CaH[13C]O[18O]O+   2.206e-09   2.024e-09    -8.656    -8.694    -0.037     (0)  
    CaH[13C][18O]O2+   2.206e-09   2.024e-09    -8.656    -8.694    -0.037     (0)  
    Ca[13C]O2[18O]   3.634e-10   3.640e-10    -9.440    -9.439     0.001     (0)  
-   H[13C][18O]O[18O]-   2.085e-10   1.907e-10    -9.681    -9.720    -0.039     (0)  
-   H[13C][18O]2O-   2.085e-10   1.907e-10    -9.681    -9.720    -0.039     (0)  
    H[13C]O[18O]2-   2.085e-10   1.907e-10    -9.681    -9.720    -0.039     (0)  
+   H[13C][18O]2O-   2.085e-10   1.907e-10    -9.681    -9.720    -0.039     (0)  
+   H[13C][18O]O[18O]-   2.085e-10   1.907e-10    -9.681    -9.720    -0.039     (0)  
    [13C]O2[18O]-2   1.864e-10   1.306e-10    -9.730    -9.884    -0.155     (0)  
-[14C](-4)     0.000e+00
-   [14C]H4         0.000e+00   0.000e+00  -136.969  -136.968     0.001     (0)  
-[14C](4)      1.386e-15
-   H[14C]O3-       1.120e-15   1.024e-15   -14.951   -14.990    -0.039     (0)  
-   [14C]O2         2.330e-16   2.334e-16   -15.633   -15.632     0.001     (0)  
-   CaH[14C]O3+     2.365e-17   2.169e-17   -16.626   -16.664    -0.037     (0)  
-   H[14C][18O]O2-   2.234e-18   2.044e-18   -17.651   -17.690    -0.039     (0)  
-   H[14C]O[18O]O-   2.234e-18   2.044e-18   -17.651   -17.690    -0.039     (0)  
-   H[14C]O2[18O]-   2.234e-18   2.044e-18   -17.651   -17.690    -0.039     (0)  
-   Ca[14C]O3       1.296e-18   1.298e-18   -17.887   -17.887     0.001     (0)  
-   [14C]O[18O]     9.689e-19   9.705e-19   -18.014   -18.013     0.001     (0)  
-   [14C]O3-2       6.650e-19   4.658e-19   -18.177   -18.332    -0.155     (0)  
-   CaH[14C]O2[18O]+   4.718e-20   4.328e-20   -19.326   -19.364    -0.037     (0)  
-   CaH[14C][18O]O2+   4.718e-20   4.328e-20   -19.326   -19.364    -0.037     (0)  
-   CaH[14C]O[18O]O+   4.718e-20   4.328e-20   -19.326   -19.364    -0.037     (0)  
-   Ca[14C]O2[18O]   7.759e-21   7.772e-21   -20.110   -20.109     0.001     (0)  
-   H[14C][18O]2O-   4.458e-21   4.078e-21   -20.351   -20.390    -0.039     (0)  
-   H[14C][18O]O[18O]-   4.458e-21   4.078e-21   -20.351   -20.390    -0.039     (0)  
-   H[14C]O[18O]2-   4.458e-21   4.078e-21   -20.351   -20.390    -0.039     (0)  
-   [14C]O2[18O]-2   3.980e-21   2.788e-21   -20.400   -20.555    -0.155     (0)  
+[14C](-4)     9.864e-34
+   [14C]H4         9.864e-34   9.880e-34   -33.006   -33.005     0.001     (0)  
+[14C](4)      1.385e-15
+   H[14C]O3-       1.118e-15   1.023e-15   -14.951   -14.990    -0.039     (0)  
+   [14C]O2         2.327e-16   2.331e-16   -15.633   -15.632     0.001     (0)  
+   CaH[14C]O3+     2.362e-17   2.166e-17   -16.627   -16.664    -0.037     (0)  
+   H[14C]O2[18O]-   2.231e-18   2.041e-18   -17.651   -17.690    -0.039     (0)  
+   H[14C]O[18O]O-   2.231e-18   2.041e-18   -17.651   -17.690    -0.039     (0)  
+   H[14C][18O]O2-   2.231e-18   2.041e-18   -17.651   -17.690    -0.039     (0)  
+   Ca[14C]O3       1.295e-18   1.297e-18   -17.888   -17.887     0.001     (0)  
+   [14C]O[18O]     9.677e-19   9.693e-19   -18.014   -18.014     0.001     (0)  
+   [14C]O3-2       6.641e-19   4.653e-19   -18.178   -18.332    -0.155     (0)  
+   CaH[14C]O2[18O]+   4.712e-20   4.322e-20   -19.327   -19.364    -0.037     (0)  
+   CaH[14C]O[18O]O+   4.712e-20   4.322e-20   -19.327   -19.364    -0.037     (0)  
+   CaH[14C][18O]O2+   4.712e-20   4.322e-20   -19.327   -19.364    -0.037     (0)  
+   Ca[14C]O2[18O]   7.749e-21   7.762e-21   -20.111   -20.110     0.001     (0)  
+   H[14C]O[18O]2-   4.452e-21   4.073e-21   -20.351   -20.390    -0.039     (0)  
+   H[14C][18O]2O-   4.452e-21   4.073e-21   -20.351   -20.390    -0.039     (0)  
+   H[14C][18O]O[18O]-   4.452e-21   4.073e-21   -20.351   -20.390    -0.039     (0)  
+   [14C]O2[18O]-2   3.975e-21   2.785e-21   -20.401   -20.555    -0.155     (0)  
 [18O](-2)     1.109e-01
    H2[18O]         1.108e-01   1.991e-03    -0.955    -2.701    -1.746     (0)  
    HCO2[18O]-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
-   HC[18O]O2-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    HCO[18O]O-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
+   HC[18O]O2-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-[18O](0)      2.418e-16
-   O[18O]          2.414e-16   2.418e-16   -15.617   -15.617     0.001     (0)  
-   [18O]2          2.408e-19   2.412e-19   -18.618   -18.618     0.001     (0)  
+[18O](0)      0.000e+00
+   O[18O]          0.000e+00   0.000e+00   -67.599   -67.598     0.001     (0)  
+   [18O]2          0.000e+00   0.000e+00   -70.600   -70.599     0.001     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
   [13C][18O]2(g)   -8.86    -10.36   -1.50  [13C][18O]2
-  [13C]H4(g)     -123.43   -126.29   -2.86  [13C]H4
+  [13C]H4(g)      -19.47    -22.33   -2.86  [13C]H4
   [13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
   [13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
   [14C][18O]2(g)  -19.53    -21.03   -1.50  [14C][18O]2
-  [14C]H4(g)     -134.11   -136.97   -2.86  [14C]H4
+  [14C]H4(g)      -30.15    -33.01   -2.86  [14C]H4
   [14C]O2(g)      -14.16    -15.63   -1.47  [14C]O2
-  [14C]O[18O](g)  -16.54    -18.33   -1.79  [14C]O[18O]
-  [18O]2(g)       -16.33    -18.62   -2.29  [18O]2
+  [14C]O[18O](g)  -16.55    -18.33   -1.79  [14C]O[18O]
+  [18O]2(g)       -68.31    -70.60   -2.29  [18O]2
   C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
   Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
   Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
@@ -5176,14 +5188,14 @@ O(0)          1.215e-13
   CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
   CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
   Calcite          -0.01     -8.49   -8.48  CaCO3
-  CH4(g)         -121.48   -124.34   -2.86  CH4
+  CH4(g)          -17.51    -20.37   -2.86  CH4
   CO2(g)           -1.53     -3.00   -1.47  CO2
   CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-  H2(g)           -36.43    -39.58   -3.15  H2
+  H2(g)           -10.44    -13.59   -3.15  H2
   H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
   H2O(g)           -1.51     -0.00    1.51  H2O
-  O2(g)           -10.33    -13.22   -2.89  O2
-  O[18O](g)       -13.03    -15.92   -2.89  O[18O]
+  O2(g)           -62.31    -65.20   -2.89  O2
+  O[18O](g)       -65.01    -67.90   -2.89  O[18O]
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -5207,12 +5219,6 @@ Beginning of batch-reaction calculations.
 
 Reaction step 1.
 
-WARNING: Maximum iterations exceeded, 100
-
-WARNING: Numerical method failed with this set of convergence parameters.
-
-WARNING: Trying reduced tolerance 1e-16 ...
-
 Using solution 1.	Solution after simulation 25.
 Using solid solution assemblage 1.	With [14C]
 Using reaction 1.	
@@ -5261,32 +5267,33 @@ Calcite                                     5.00e-04
                        Ca[13C][18O]3(s)     4.74e-14     4.74e-14     9.49e-11
                            Ca[14C]O3(s)     1.08e-16     1.08e-16     2.16e-13
                       Ca[14C]O2[18O](s)     6.66e-19     6.66e-19     1.33e-15
-                      Ca[14C]O[18O]2(s)     1.37e-21     1.37e-21     2.74e-18
-                       Ca[14C][18O]3(s)     9.36e-25     9.35e-25     1.87e-21
+                      Ca[14C]O[18O]2(s)     1.37e-21     1.37e-21     2.73e-18
+                       Ca[14C][18O]3(s)     9.35e-25     9.34e-25     1.87e-21
 
 --------------------------------Isotope Ratios---------------------------------
 
             Isotope Ratio	       Ratio	    Input Units
 
      R(18O)              	 1.99519e-03	        -4.9936  permil    
-     R(13C)              	 1.11210e-02	        -5.2931  permil    
-     R(14C)              	 2.18666e-13	         18.596  pmc       
+     R(13C)              	 1.11211e-02	        -5.2902  permil    
+     R(14C)              	 2.18397e-13	         18.573  pmc       
      R(18O) H2O(l)       	 1.99518e-03	        -4.9951  permil    
      R(18O) OH-          	 1.92122e-03	        -41.882  permil    
      R(18O) H3O+         	 2.04132e-03	         18.013  permil    
-     R(18O) O2(aq)       	 1.99518e-03	        -4.9951  permil    
-     R(13C) CO2(aq)      	 1.10414e-02	        -12.412  permil    
-     R(14C) CO2(aq)      	 2.15545e-13	          18.33  pmc       
+     R(13C) CO2(aq)      	 1.10415e-02	        -12.409  permil    
+     R(14C) CO2(aq)      	 2.15280e-13	         18.308  pmc       
      R(18O) CO2(aq)      	 2.07915e-03	         36.879  permil    
      R(18O) HCO3-        	 1.99518e-03	        -4.9951  permil    
-     R(13C) HCO3-        	 1.11375e-02	        -3.8199  permil    
-     R(14C) HCO3-        	 2.19312e-13	         18.651  pmc       
+     R(13C) HCO3-        	 1.11375e-02	         -3.817  permil    
+     R(14C) HCO3-        	 2.19042e-13	         18.628  pmc       
      R(18O) CO3-2        	 1.99518e-03	        -4.9951  permil    
-     R(13C) CO3-2        	 1.11215e-02	        -5.2495  permil    
-     R(14C) CO3-2        	 2.18683e-13	         18.597  pmc       
+     R(13C) CO3-2        	 1.11215e-02	        -5.2466  permil    
+     R(14C) CO3-2        	 2.18414e-13	         18.574  pmc       
+     R(13C) CH4(aq)      	 1.10415e-02	        -12.409  permil    
+     R(14C) CH4(aq)      	 2.15280e-13	         18.308  pmc       
      R(18O) Calcite      	 2.05263e-03	         23.651  permil    
-     R(13C) Calcite      	 1.11596e-02	        -1.8468  permil    
-     R(14C) Calcite      	 2.20181e-13	         18.725  pmc       
+     R(13C) Calcite      	 1.11596e-02	        -1.8439  permil    
+     R(14C) Calcite      	 2.19911e-13	         18.702  pmc       
 
 --------------------------------Isotope Alphas---------------------------------
 
@@ -5296,14 +5303,15 @@ Calcite                                     5.00e-04
 
 Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
 Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
-Alpha 18O O2(aq)/H2O(l)                           1   -2.2471e-09             0
 Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1   -5.4401e-12             0
+Alpha 18O HCO3-/H2O(l)                            1   -1.9984e-12             0
 Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
 Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1   -1.7135e-09             0
+Alpha 18O CO3-2/H2O(l)                            1   -1.6316e-09             0
 Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
 Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
+Alpha 13C CH4(aq)/CO2(aq)                         1   -6.1062e-12             0
+Alpha 14C CH4(aq)/CO2(aq)                         1    6.2172e-12             0
 Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
 Alpha 13C Calcite/CO2(aq)                    1.0107        10.641        10.641
 Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
@@ -5315,52 +5323,52 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 	C                 5.840e-03   5.823e-03
 	Ca                2.451e-03   2.444e-03
 	[13C]             6.495e-05   6.476e-05
-	[14C]             1.277e-15   1.273e-15
+	[14C]             1.275e-15   1.272e-15
 	[18O]             1.109e-01   1.106e-01
 
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.989      Charge balance
-                                       pe  =  11.227      Adjusted to redox equilibrium
+                                       pe  =  -1.633      Adjusted to redox equilibrium
                         Activity of water  =   0.998
                  Ionic strength (mol/kgw)  =   7.138e-03
                        Mass of water (kg)  =   9.971e-01
                  Total alkalinity (eq/kg)  =   4.902e-03
                        Total CO2 (mol/kg)  =   5.840e-03
-                         Temperature (�C)  =  25.00
-                  Electrical balance (eq)  =   3.535e-13
+                         Temperature (°C)  =  25.00
+                  Electrical balance (eq)  =   1.844e-13
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
-                               Iterations  =  38 (139 overall)
+                               Iterations  =  77
                                   Total H  = 1.110126e+02
                                   Total O  = 5.540996e+01
 
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm�/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
    H3O+            1.111e-07   1.027e-07    -6.954    -6.989    -0.034      0.00
    OH-             1.063e-07   9.713e-08    -6.973    -7.013    -0.039     (0)  
    H2O             5.556e+01   9.980e-01     1.745    -0.001     0.000     18.07
-C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -124.328  -124.328     0.001     (0)  
+C(-4)         3.551e-22
+   CH4             3.551e-22   3.556e-22   -21.450   -21.449     0.001     (0)  
 C(4)          5.840e-03
    HCO3-           4.704e-03   4.303e-03    -2.328    -2.366    -0.039     (0)  
    CO2             9.958e-04   9.975e-04    -3.002    -3.001     0.001     (0)  
    CaHCO3+         9.933e-05   9.111e-05    -4.003    -4.040    -0.037     (0)  
    HCO2[18O]-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
-   HC[18O]O2-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    HCO[18O]O-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
+   HC[18O]O2-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    CaCO3           5.461e-06   5.470e-06    -5.263    -5.262     0.001     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CO3-2           2.801e-06   1.962e-06    -5.553    -5.707    -0.155     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaCO2[18O]      3.269e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-   HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HCO[18O]2-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HC[18O]2O-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
+   HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    CO2[18O]-2      1.677e-08   1.175e-08    -7.776    -7.930    -0.155     (0)  
 Ca            2.451e-03
    Ca+2            2.345e-03   1.659e-03    -2.630    -2.780    -0.150     (0)  
@@ -5368,81 +5376,81 @@ Ca            2.451e-03
    CaCO3           5.461e-06   5.470e-06    -5.263    -5.262     0.001     (0)  
    CaH[13C]O3+     1.106e-06   1.015e-06    -5.956    -5.994    -0.037     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    Ca[13C]O3       6.073e-08   6.083e-08    -7.217    -7.216     0.001     (0)  
    CaCO2[18O]      3.269e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-H(0)          5.257e-40
-   H2              2.628e-40   2.633e-40   -39.580   -39.580     0.001     (0)  
-O(0)          1.201e-13
-   O2              5.981e-14   5.991e-14   -13.223   -13.223     0.001     (0)  
-   O[18O]          2.387e-16   2.390e-16   -15.622   -15.622     0.001     (0)  
-[13C](-4)     0.000e+00
-   [13C]H4         0.000e+00   0.000e+00  -126.285  -126.285     0.001     (0)  
+H(0)          2.756e-14
+   H2              1.378e-14   1.380e-14   -13.861   -13.860     0.001     (0)  
+O(0)          0.000e+00
+   O2              0.000e+00   0.000e+00   -64.663   -64.662     0.001     (0)  
+   O[18O]          0.000e+00   0.000e+00   -67.062   -67.061     0.001     (0)  
+[13C](-4)     3.920e-24
+   [13C]H4         3.920e-24   3.927e-24   -23.407   -23.406     0.001     (0)  
 [13C](4)      6.495e-05
    H[13C]O3-       5.239e-05   4.793e-05    -4.281    -4.319    -0.039     (0)  
    [13C]O2         1.100e-05   1.101e-05    -4.959    -4.958     0.001     (0)  
    CaH[13C]O3+     1.106e-06   1.015e-06    -5.956    -5.994    -0.037     (0)  
    H[13C]O2[18O]-   1.045e-07   9.562e-08    -6.981    -7.019    -0.039     (0)  
-   H[13C][18O]O2-   1.045e-07   9.562e-08    -6.981    -7.019    -0.039     (0)  
    H[13C]O[18O]O-   1.045e-07   9.562e-08    -6.981    -7.019    -0.039     (0)  
+   H[13C][18O]O2-   1.045e-07   9.562e-08    -6.981    -7.019    -0.039     (0)  
    Ca[13C]O3       6.073e-08   6.083e-08    -7.217    -7.216     0.001     (0)  
    [13C]O[18O]     4.572e-08   4.580e-08    -7.340    -7.339     0.001     (0)  
-   [13C]O3-2       3.115e-08   2.182e-08    -7.506    -7.661    -0.155     (0)  
+   [13C]O3-2       3.115e-08   2.183e-08    -7.506    -7.661    -0.155     (0)  
+   CaH[13C]O2[18O]+   2.207e-09   2.025e-09    -8.656    -8.694    -0.037     (0)  
    CaH[13C]O[18O]O+   2.207e-09   2.025e-09    -8.656    -8.694    -0.037     (0)  
    CaH[13C][18O]O2+   2.207e-09   2.025e-09    -8.656    -8.694    -0.037     (0)  
-   CaH[13C]O2[18O]+   2.207e-09   2.025e-09    -8.656    -8.694    -0.037     (0)  
    Ca[13C]O2[18O]   3.635e-10   3.641e-10    -9.439    -9.439     0.001     (0)  
-   H[13C][18O]O[18O]-   2.085e-10   1.908e-10    -9.681    -9.719    -0.039     (0)  
-   H[13C][18O]2O-   2.085e-10   1.908e-10    -9.681    -9.719    -0.039     (0)  
    H[13C]O[18O]2-   2.085e-10   1.908e-10    -9.681    -9.719    -0.039     (0)  
+   H[13C][18O]2O-   2.085e-10   1.908e-10    -9.681    -9.719    -0.039     (0)  
+   H[13C][18O]O[18O]-   2.085e-10   1.908e-10    -9.681    -9.719    -0.039     (0)  
    [13C]O2[18O]-2   1.865e-10   1.306e-10    -9.729    -9.884    -0.155     (0)  
-[14C](-4)     0.000e+00
-   [14C]H4         0.000e+00   0.000e+00  -136.995  -136.994     0.001     (0)  
-[14C](4)      1.277e-15
-   H[14C]O3-       1.032e-15   9.437e-16   -14.987   -15.025    -0.039     (0)  
-   [14C]O2         2.146e-16   2.150e-16   -15.668   -15.668     0.001     (0)  
-   CaH[14C]O3+     2.178e-17   1.998e-17   -16.662   -16.699    -0.037     (0)  
-   H[14C][18O]O2-   2.058e-18   1.883e-18   -17.687   -17.725    -0.039     (0)  
-   H[14C]O[18O]O-   2.058e-18   1.883e-18   -17.687   -17.725    -0.039     (0)  
-   H[14C]O2[18O]-   2.058e-18   1.883e-18   -17.687   -17.725    -0.039     (0)  
-   Ca[14C]O3       1.194e-18   1.196e-18   -17.923   -17.922     0.001     (0)  
-   [14C]O[18O]     8.926e-19   8.940e-19   -18.049   -18.049     0.001     (0)  
-   [14C]O3-2       6.126e-19   4.291e-19   -18.213   -18.367    -0.155     (0)  
-   CaH[14C]O2[18O]+   4.346e-20   3.987e-20   -19.362   -19.399    -0.037     (0)  
-   CaH[14C][18O]O2+   4.346e-20   3.987e-20   -19.362   -19.399    -0.037     (0)  
-   CaH[14C]O[18O]O+   4.346e-20   3.987e-20   -19.362   -19.399    -0.037     (0)  
-   Ca[14C]O2[18O]   7.148e-21   7.159e-21   -20.146   -20.145     0.001     (0)  
-   H[14C][18O]O[18O]-   4.106e-21   3.757e-21   -20.387   -20.425    -0.039     (0)  
-   H[14C]O[18O]2-   4.106e-21   3.757e-21   -20.387   -20.425    -0.039     (0)  
-   H[14C][18O]2O-   4.106e-21   3.757e-21   -20.387   -20.425    -0.039     (0)  
-   [14C]O2[18O]-2   3.667e-21   2.569e-21   -20.436   -20.590    -0.155     (0)  
+[14C](-4)     7.644e-35
+   [14C]H4         7.644e-35   7.656e-35   -34.117   -34.116     0.001     (0)  
+[14C](4)      1.275e-15
+   H[14C]O3-       1.030e-15   9.426e-16   -14.987   -15.026    -0.039     (0)  
+   [14C]O2         2.144e-16   2.147e-16   -15.669   -15.668     0.001     (0)  
+   CaH[14C]O3+     2.176e-17   1.996e-17   -16.662   -16.700    -0.037     (0)  
+   H[14C]O2[18O]-   2.056e-18   1.881e-18   -17.687   -17.726    -0.039     (0)  
+   H[14C]O[18O]O-   2.056e-18   1.881e-18   -17.687   -17.726    -0.039     (0)  
+   H[14C][18O]O2-   2.056e-18   1.881e-18   -17.687   -17.726    -0.039     (0)  
+   Ca[14C]O3       1.193e-18   1.195e-18   -17.923   -17.923     0.001     (0)  
+   [14C]O[18O]     8.915e-19   8.929e-19   -18.050   -18.049     0.001     (0)  
+   [14C]O3-2       6.118e-19   4.286e-19   -18.213   -18.368    -0.155     (0)  
+   CaH[14C]O2[18O]+   4.341e-20   3.982e-20   -19.362   -19.400    -0.037     (0)  
+   CaH[14C]O[18O]O+   4.341e-20   3.982e-20   -19.362   -19.400    -0.037     (0)  
+   CaH[14C][18O]O2+   4.341e-20   3.982e-20   -19.362   -19.400    -0.037     (0)  
+   Ca[14C]O2[18O]   7.139e-21   7.151e-21   -20.146   -20.146     0.001     (0)  
+   H[14C]O[18O]2-   4.101e-21   3.752e-21   -20.387   -20.426    -0.039     (0)  
+   H[14C][18O]2O-   4.101e-21   3.752e-21   -20.387   -20.426    -0.039     (0)  
+   H[14C][18O]O[18O]-   4.101e-21   3.752e-21   -20.387   -20.426    -0.039     (0)  
+   [14C]O2[18O]-2   3.662e-21   2.566e-21   -20.436   -20.591    -0.155     (0)  
 [18O](-2)     1.109e-01
    H2[18O]         1.108e-01   1.991e-03    -0.955    -2.701    -1.746     (0)  
    HCO2[18O]-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
-   HC[18O]O2-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    HCO[18O]O-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
+   HC[18O]O2-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-[18O](0)      2.391e-16
-   O[18O]          2.387e-16   2.390e-16   -15.622   -15.622     0.001     (0)  
-   [18O]2          2.381e-19   2.385e-19   -18.623   -18.623     0.001     (0)  
+   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+[18O](0)      0.000e+00
+   O[18O]          0.000e+00   0.000e+00   -67.062   -67.061     0.001     (0)  
+   [18O]2          0.000e+00   0.000e+00   -70.063   -70.062     0.001     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
   [13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
-  [13C]H4(g)     -123.42   -126.28   -2.86  [13C]H4
+  [13C]H4(g)      -20.55    -23.41   -2.86  [13C]H4
   [13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
   [13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
   [14C][18O]2(g)  -19.56    -21.07   -1.50  [14C][18O]2
-  [14C]H4(g)     -134.13   -136.99   -2.86  [14C]H4
+  [14C]H4(g)      -31.26    -34.12   -2.86  [14C]H4
   [14C]O2(g)      -14.20    -15.67   -1.47  [14C]O2
   [14C]O[18O](g)  -16.58    -18.37   -1.79  [14C]O[18O]
-  [18O]2(g)       -16.33    -18.62   -2.29  [18O]2
+  [18O]2(g)       -67.77    -70.06   -2.29  [18O]2
   C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
   Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
   Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
@@ -5450,20 +5458,20 @@ O(0)          1.201e-13
   Ca[13C]O[18O]2(s)  -6.86      0.84    7.69  Ca[13C]O[18O]2
   Ca[14C][18O]3(s) -20.73    -12.57    8.15  Ca[14C][18O]3
   Ca[14C]O2[18O](s) -14.88     -7.17    7.70  Ca[14C]O2[18O]
-  Ca[14C]O3(s)    -12.66     -4.47    8.19  Ca[14C]O3
+  Ca[14C]O3(s)    -12.67     -4.47    8.19  Ca[14C]O3
   Ca[14C]O[18O]2(s) -17.56     -9.87    7.69  Ca[14C]O[18O]2
   CaC[18O]3(s)     -8.07      0.09    8.16  CaC[18O]3
   CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
   CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
   Calcite          -0.01     -8.49   -8.48  CaCO3
-  CH4(g)         -121.47   -124.33   -2.86  CH4
+  CH4(g)          -18.59    -21.45   -2.86  CH4
   CO2(g)           -1.53     -3.00   -1.47  CO2
   CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-  H2(g)           -36.43    -39.58   -3.15  H2
+  H2(g)           -10.71    -13.86   -3.15  H2
   H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
   H2O(g)           -1.51     -0.00    1.51  H2O
-  O2(g)           -10.33    -13.22   -2.89  O2
-  O[18O](g)       -13.03    -15.92   -2.89  O[18O]
+  O2(g)           -61.77    -64.66   -2.89  O2
+  O[18O](g)       -64.47    -67.36   -2.89  O[18O]
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -5487,12 +5495,6 @@ Beginning of batch-reaction calculations.
 
 Reaction step 1.
 
-WARNING: Maximum iterations exceeded, 100
-
-WARNING: Numerical method failed with this set of convergence parameters.
-
-WARNING: Trying reduced tolerance 1e-16 ...
-
 Using solution 1.	Solution after simulation 26.
 Using solid solution assemblage 1.	With [14C]
 Using reaction 1.	
@@ -5539,34 +5541,34 @@ Calcite                                     5.00e-04
                       Ca[13C]O2[18O](s)     3.38e-08     3.38e-08     6.76e-05
                       Ca[13C]O[18O]2(s)     6.93e-11     6.93e-11     1.39e-07
                        Ca[13C][18O]3(s)     4.74e-14     4.74e-14     9.49e-11
-                           Ca[14C]O3(s)     9.97e-17     9.97e-17     1.99e-13
-                      Ca[14C]O2[18O](s)     6.14e-19     6.14e-19     1.23e-15
+                           Ca[14C]O3(s)     9.96e-17     9.96e-17     1.99e-13
+                      Ca[14C]O2[18O](s)     6.13e-19     6.13e-19     1.23e-15
                       Ca[14C]O[18O]2(s)     1.26e-21     1.26e-21     2.52e-18
-                       Ca[14C][18O]3(s)     1.00e-27     0.00e+00     2.00e-24
+                       Ca[14C][18O]3(s)     8.61e-25     8.60e-25     1.72e-21
 
 --------------------------------Isotope Ratios---------------------------------
 
             Isotope Ratio	       Ratio	    Input Units
 
      R(18O)              	 1.99519e-03	        -4.9934  permil    
-     R(13C)              	 1.11245e-02	        -4.9864  permil    
-     R(14C)              	 2.01442e-13	         17.131  pmc       
+     R(13C)              	 1.11245e-02	        -4.9838  permil    
+     R(14C)              	 2.01194e-13	          17.11  pmc       
      R(18O) H2O(l)       	 1.99518e-03	         -4.995  permil    
      R(18O) OH-          	 1.92122e-03	        -41.882  permil    
      R(18O) H3O+         	 2.04132e-03	         18.013  permil    
      R(18O) O2(aq)       	 1.99518e-03	         -4.995  permil    
-     R(13C) CO2(aq)      	 1.10448e-02	        -12.107  permil    
-     R(14C) CO2(aq)      	 1.98567e-13	         16.887  pmc       
+     R(13C) CO2(aq)      	 1.10449e-02	        -12.105  permil    
+     R(14C) CO2(aq)      	 1.98323e-13	         16.866  pmc       
      R(18O) CO2(aq)      	 2.07915e-03	         36.879  permil    
      R(18O) HCO3-        	 1.99518e-03	         -4.995  permil    
-     R(13C) HCO3-        	 1.11409e-02	        -3.5128  permil    
-     R(14C) HCO3-        	 2.02037e-13	         17.182  pmc       
+     R(13C) HCO3-        	 1.11410e-02	        -3.5101  permil    
+     R(14C) HCO3-        	 2.01788e-13	         17.161  pmc       
      R(18O) CO3-2        	 1.99518e-03	         -4.995  permil    
-     R(13C) CO3-2        	 1.11249e-02	        -4.9428  permil    
-     R(14C) CO3-2        	 2.01457e-13	         17.132  pmc       
+     R(13C) CO3-2        	 1.11250e-02	        -4.9402  permil    
+     R(14C) CO3-2        	 2.01210e-13	         17.111  pmc       
      R(18O) Calcite      	 2.05263e-03	         23.651  permil    
-     R(13C) Calcite      	 1.11630e-02	        -1.5391  permil    
-     R(14C) Calcite      	 2.02838e-13	          17.25  pmc       
+     R(13C) Calcite      	 1.11630e-02	        -1.5364  permil    
+     R(14C) Calcite      	 2.02589e-13	         17.229  pmc       
 
 --------------------------------Isotope Alphas---------------------------------
 
@@ -5576,12 +5578,12 @@ Calcite                                     5.00e-04
 
 Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
 Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
-Alpha 18O O2(aq)/H2O(l)                           1   -2.2571e-09             0
+Alpha 18O O2(aq)/H2O(l)                           1   -2.2489e-09             0
 Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1   -2.7756e-12             0
+Alpha 18O HCO3-/H2O(l)                            1    1.1102e-12             0
 Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
 Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1   -1.7292e-09             0
+Alpha 18O CO3-2/H2O(l)                            1   -1.7759e-09             0
 Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
 Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
 Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
@@ -5595,42 +5597,42 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 	C                 5.840e-03   5.823e-03
 	Ca                2.451e-03   2.444e-03
 	[13C]             6.497e-05   6.478e-05
-	[14C]             1.176e-15   1.173e-15
+	[14C]             1.175e-15   1.172e-15
 	[18O]             1.109e-01   1.106e-01
 
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.989      Charge balance
-                                       pe  =  11.228      Adjusted to redox equilibrium
+                                       pe  =  10.895      Adjusted to redox equilibrium
                         Activity of water  =   0.998
                  Ionic strength (mol/kgw)  =   7.138e-03
                        Mass of water (kg)  =   9.971e-01
                  Total alkalinity (eq/kg)  =   4.902e-03
                        Total CO2 (mol/kg)  =   5.840e-03
-                         Temperature (�C)  =  25.00
-                  Electrical balance (eq)  =   3.535e-13
+                         Temperature (°C)  =  25.00
+                  Electrical balance (eq)  =   1.843e-13
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
-                               Iterations  =  41 (142 overall)
+                               Iterations  =  59
                                   Total H  = 1.110126e+02
                                   Total O  = 5.540996e+01
 
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm�/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
    H3O+            1.111e-07   1.027e-07    -6.954    -6.989    -0.034      0.00
    OH-             1.063e-07   9.713e-08    -6.973    -7.013    -0.039     (0)  
    H2O             5.556e+01   9.980e-01     1.745    -0.001     0.000     18.07
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -124.337  -124.336     0.001     (0)  
+   CH4             0.000e+00   0.000e+00  -121.670  -121.669     0.001     (0)  
 C(4)          5.840e-03
    HCO3-           4.704e-03   4.303e-03    -2.328    -2.366    -0.039     (0)  
    CO2             9.958e-04   9.975e-04    -3.002    -3.001     0.001     (0)  
    CaHCO3+         9.932e-05   9.111e-05    -4.003    -4.040    -0.037     (0)  
-   HC[18O]O2-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    HCO2[18O]-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
+   HCO[18O]O-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
+   HC[18O]O2-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    CaCO3           5.461e-06   5.470e-06    -5.263    -5.262     0.001     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CO3-2           2.801e-06   1.962e-06    -5.553    -5.707    -0.155     (0)  
@@ -5638,9 +5640,9 @@ C(4)          5.840e-03
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaCO2[18O]      3.269e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-   HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HCO[18O]2-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HC[18O]2O-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
+   HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    CO2[18O]-2      1.677e-08   1.175e-08    -7.776    -7.930    -0.155     (0)  
 Ca            2.451e-03
    Ca+2            2.345e-03   1.659e-03    -2.630    -2.780    -0.150     (0)  
@@ -5648,81 +5650,81 @@ Ca            2.451e-03
    CaCO3           5.461e-06   5.470e-06    -5.263    -5.262     0.001     (0)  
    CaH[13C]O3+     1.107e-06   1.015e-06    -5.956    -5.993    -0.037     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    Ca[13C]O3       6.075e-08   6.085e-08    -7.216    -7.216     0.001     (0)  
    CaCO2[18O]      3.269e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-H(0)          5.230e-40
-   H2              2.615e-40   2.619e-40   -39.583   -39.582     0.001     (0)  
-O(0)          1.213e-13
-   O2              6.041e-14   6.051e-14   -13.219   -13.218     0.001     (0)  
-   O[18O]          2.411e-16   2.415e-16   -15.618   -15.617     0.001     (0)  
+H(0)          2.428e-39
+   H2              1.214e-39   1.216e-39   -38.916   -38.915     0.001     (0)  
+O(0)          5.627e-15
+   O2              2.803e-15   2.807e-15   -14.552   -14.552     0.001     (0)  
+   O[18O]          1.118e-17   1.120e-17   -16.951   -16.951     0.001     (0)  
 [13C](-4)     0.000e+00
-   [13C]H4         0.000e+00   0.000e+00  -126.294  -126.293     0.001     (0)  
+   [13C]H4         0.000e+00   0.000e+00  -123.627  -123.626     0.001     (0)  
 [13C](4)      6.497e-05
    H[13C]O3-       5.240e-05   4.794e-05    -4.281    -4.319    -0.039     (0)  
    [13C]O2         1.100e-05   1.102e-05    -4.959    -4.958     0.001     (0)  
    CaH[13C]O3+     1.107e-06   1.015e-06    -5.956    -5.993    -0.037     (0)  
-   H[13C][18O]O2-   1.046e-07   9.565e-08    -6.981    -7.019    -0.039     (0)  
-   H[13C]O[18O]O-   1.046e-07   9.565e-08    -6.981    -7.019    -0.039     (0)  
    H[13C]O2[18O]-   1.046e-07   9.565e-08    -6.981    -7.019    -0.039     (0)  
+   H[13C]O[18O]O-   1.046e-07   9.565e-08    -6.981    -7.019    -0.039     (0)  
+   H[13C][18O]O2-   1.046e-07   9.565e-08    -6.981    -7.019    -0.039     (0)  
    Ca[13C]O3       6.075e-08   6.085e-08    -7.216    -7.216     0.001     (0)  
    [13C]O[18O]     4.574e-08   4.581e-08    -7.340    -7.339     0.001     (0)  
    [13C]O3-2       3.116e-08   2.183e-08    -7.506    -7.661    -0.155     (0)  
-   CaH[13C][18O]O2+   2.208e-09   2.025e-09    -8.656    -8.694    -0.037     (0)  
    CaH[13C]O2[18O]+   2.208e-09   2.025e-09    -8.656    -8.694    -0.037     (0)  
    CaH[13C]O[18O]O+   2.208e-09   2.025e-09    -8.656    -8.694    -0.037     (0)  
+   CaH[13C][18O]O2+   2.208e-09   2.025e-09    -8.656    -8.694    -0.037     (0)  
    Ca[13C]O2[18O]   3.636e-10   3.642e-10    -9.439    -9.439     0.001     (0)  
-   H[13C][18O]O[18O]-   2.086e-10   1.908e-10    -9.681    -9.719    -0.039     (0)  
-   H[13C][18O]2O-   2.086e-10   1.908e-10    -9.681    -9.719    -0.039     (0)  
    H[13C]O[18O]2-   2.086e-10   1.908e-10    -9.681    -9.719    -0.039     (0)  
+   H[13C][18O]2O-   2.086e-10   1.908e-10    -9.681    -9.719    -0.039     (0)  
+   H[13C][18O]O[18O]-   2.086e-10   1.908e-10    -9.681    -9.719    -0.039     (0)  
    [13C]O2[18O]-2   1.865e-10   1.307e-10    -9.729    -9.884    -0.155     (0)  
 [14C](-4)     0.000e+00
-   [14C]H4         0.000e+00   0.000e+00  -137.039  -137.038     0.001     (0)  
-[14C](4)      1.176e-15
-   H[14C]O3-       9.503e-16   8.694e-16   -15.022   -15.061    -0.039     (0)  
-   [14C]O2         1.977e-16   1.981e-16   -15.704   -15.703     0.001     (0)  
-   CaH[14C]O3+     2.007e-17   1.841e-17   -16.698   -16.735    -0.037     (0)  
-   H[14C][18O]O2-   1.896e-18   1.735e-18   -17.722   -17.761    -0.039     (0)  
-   H[14C]O[18O]O-   1.896e-18   1.735e-18   -17.722   -17.761    -0.039     (0)  
-   H[14C]O2[18O]-   1.896e-18   1.735e-18   -17.722   -17.761    -0.039     (0)  
-   Ca[14C]O3       1.100e-18   1.102e-18   -17.959   -17.958     0.001     (0)  
-   [14C]O[18O]     8.223e-19   8.236e-19   -18.085   -18.084     0.001     (0)  
-   [14C]O3-2       5.643e-19   3.953e-19   -18.248   -18.403    -0.155     (0)  
-   CaH[14C]O2[18O]+   4.004e-20   3.673e-20   -19.398   -19.435    -0.037     (0)  
-   CaH[14C][18O]O2+   4.004e-20   3.673e-20   -19.398   -19.435    -0.037     (0)  
-   CaH[14C]O[18O]O+   4.004e-20   3.673e-20   -19.398   -19.435    -0.037     (0)  
-   Ca[14C]O2[18O]   6.585e-21   6.596e-21   -20.181   -20.181     0.001     (0)  
-   H[14C]O[18O]2-   3.783e-21   3.461e-21   -20.422   -20.461    -0.039     (0)  
-   H[14C][18O]2O-   3.783e-21   3.461e-21   -20.422   -20.461    -0.039     (0)  
-   H[14C][18O]O[18O]-   3.783e-21   3.461e-21   -20.422   -20.461    -0.039     (0)  
-   [14C]O2[18O]-2   3.378e-21   2.366e-21   -20.471   -20.626    -0.155     (0)  
+   [14C]H4         0.000e+00   0.000e+00  -134.372  -134.372     0.001     (0)  
+[14C](4)      1.175e-15
+   H[14C]O3-       9.491e-16   8.683e-16   -15.023   -15.061    -0.039     (0)  
+   [14C]O2         1.975e-16   1.978e-16   -15.704   -15.704     0.001     (0)  
+   CaH[14C]O3+     2.004e-17   1.839e-17   -16.698   -16.736    -0.037     (0)  
+   H[14C]O2[18O]-   1.894e-18   1.732e-18   -17.723   -17.761    -0.039     (0)  
+   H[14C]O[18O]O-   1.894e-18   1.732e-18   -17.723   -17.761    -0.039     (0)  
+   H[14C][18O]O2-   1.894e-18   1.732e-18   -17.723   -17.761    -0.039     (0)  
+   Ca[14C]O3       1.099e-18   1.101e-18   -17.959   -17.958     0.001     (0)  
+   [14C]O[18O]     8.212e-19   8.226e-19   -18.086   -18.085     0.001     (0)  
+   [14C]O3-2       5.636e-19   3.949e-19   -18.249   -18.404    -0.155     (0)  
+   CaH[14C]O2[18O]+   3.999e-20   3.668e-20   -19.398   -19.436    -0.037     (0)  
+   CaH[14C]O[18O]O+   3.999e-20   3.668e-20   -19.398   -19.436    -0.037     (0)  
+   CaH[14C][18O]O2+   3.999e-20   3.668e-20   -19.398   -19.436    -0.037     (0)  
+   Ca[14C]O2[18O]   6.577e-21   6.587e-21   -20.182   -20.181     0.001     (0)  
+   H[14C]O[18O]2-   3.778e-21   3.457e-21   -20.423   -20.461    -0.039     (0)  
+   H[14C][18O]2O-   3.778e-21   3.457e-21   -20.423   -20.461    -0.039     (0)  
+   H[14C][18O]O[18O]-   3.778e-21   3.457e-21   -20.423   -20.461    -0.039     (0)  
+   [14C]O2[18O]-2   3.374e-21   2.363e-21   -20.472   -20.626    -0.155     (0)  
 [18O](-2)     1.109e-01
    H2[18O]         1.108e-01   1.991e-03    -0.955    -2.701    -1.746     (0)  
    HCO2[18O]-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
-   HC[18O]O2-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    HCO[18O]O-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
+   HC[18O]O2-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-[18O](0)      2.415e-16
-   O[18O]          2.411e-16   2.415e-16   -15.618   -15.617     0.001     (0)  
-   [18O]2          2.405e-19   2.409e-19   -18.619   -18.618     0.001     (0)  
+[18O](0)      1.121e-17
+   O[18O]          1.118e-17   1.120e-17   -16.951   -16.951     0.001     (0)  
+   [18O]2          1.116e-20   1.117e-20   -19.952   -19.952     0.001     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
   [13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
-  [13C]H4(g)     -123.43   -126.29   -2.86  [13C]H4
+  [13C]H4(g)     -120.77   -123.63   -2.86  [13C]H4
   [13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
   [13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
   [14C][18O]2(g)  -19.60    -21.10   -1.50  [14C][18O]2
-  [14C]H4(g)     -134.18   -137.04   -2.86  [14C]H4
-  [14C]O2(g)      -14.23    -15.70   -1.47  [14C]O2
+  [14C]H4(g)     -131.51   -134.37   -2.86  [14C]H4
+  [14C]O2(g)      -14.24    -15.70   -1.47  [14C]O2
   [14C]O[18O](g)  -16.62    -18.40   -1.79  [14C]O[18O]
-  [18O]2(g)       -16.33    -18.62   -2.29  [18O]2
+  [18O]2(g)       -17.66    -19.95   -2.29  [18O]2
   C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
   Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
   Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
@@ -5736,14 +5738,14 @@ O(0)          1.213e-13
   CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
   CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
   Calcite          -0.01     -8.49   -8.48  CaCO3
-  CH4(g)         -121.48   -124.34   -2.86  CH4
+  CH4(g)         -118.81   -121.67   -2.86  CH4
   CO2(g)           -1.53     -3.00   -1.47  CO2
   CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-  H2(g)           -36.43    -39.58   -3.15  H2
+  H2(g)           -35.77    -38.92   -3.15  H2
   H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
   H2O(g)           -1.51     -0.00    1.51  H2O
-  O2(g)           -10.33    -13.22   -2.89  O2
-  O[18O](g)       -13.03    -15.92   -2.89  O[18O]
+  O2(g)           -11.66    -14.55   -2.89  O2
+  O[18O](g)       -14.36    -17.25   -2.89  O[18O]
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -5767,12 +5769,6 @@ Beginning of batch-reaction calculations.
 
 Reaction step 1.
 
-WARNING: Maximum iterations exceeded, 100
-
-WARNING: Numerical method failed with this set of convergence parameters.
-
-WARNING: Trying reduced tolerance 1e-16 ...
-
 Using solution 1.	Solution after simulation 27.
 Using solid solution assemblage 1.	With [14C]
 Using reaction 1.	
@@ -5819,34 +5815,34 @@ Calcite                                     5.00e-04
                       Ca[13C]O2[18O](s)     3.38e-08     3.38e-08     6.76e-05
                       Ca[13C]O[18O]2(s)     6.94e-11     6.94e-11     1.39e-07
                        Ca[13C][18O]3(s)     4.75e-14     4.75e-14     9.49e-11
-                           Ca[14C]O3(s)     9.18e-17     9.18e-17     1.84e-13
+                           Ca[14C]O3(s)     9.17e-17     9.17e-17     1.83e-13
                       Ca[14C]O2[18O](s)     5.65e-19     5.65e-19     1.13e-15
                       Ca[14C]O[18O]2(s)     1.16e-21     1.16e-21     2.32e-18
-                       Ca[14C][18O]3(s)     1.00e-27     0.00e+00     2.00e-24
+                       Ca[14C][18O]3(s)     7.93e-25     7.92e-25     1.59e-21
 
 --------------------------------Isotope Ratios---------------------------------
 
             Isotope Ratio	       Ratio	    Input Units
 
      R(18O)              	 1.99519e-03	        -4.9933  permil    
-     R(13C)              	 1.11276e-02	        -4.7039  permil    
-     R(14C)              	 1.85574e-13	         15.782  pmc       
+     R(13C)              	 1.11276e-02	        -4.7014  permil    
+     R(14C)              	 1.85346e-13	         15.762  pmc       
      R(18O) H2O(l)       	 1.99518e-03	        -4.9948  permil    
      R(18O) OH-          	 1.92122e-03	        -41.882  permil    
      R(18O) H3O+         	 2.04132e-03	         18.013  permil    
      R(18O) O2(aq)       	 1.99518e-03	        -4.9948  permil    
-     R(13C) CO2(aq)      	 1.10480e-02	        -11.827  permil    
-     R(14C) CO2(aq)      	 1.82926e-13	         15.556  pmc       
+     R(13C) CO2(aq)      	 1.10480e-02	        -11.824  permil    
+     R(14C) CO2(aq)      	 1.82701e-13	         15.537  pmc       
      R(18O) CO2(aq)      	 2.07915e-03	         36.879  permil    
      R(18O) HCO3-        	 1.99518e-03	        -4.9948  permil    
-     R(13C) HCO3-        	 1.11441e-02	        -3.2298  permil    
-     R(14C) HCO3-        	 1.86122e-13	         15.828  pmc       
+     R(13C) HCO3-        	 1.11441e-02	        -3.2274  permil    
+     R(14C) HCO3-        	 1.85894e-13	         15.809  pmc       
      R(18O) CO3-2        	 1.99518e-03	        -4.9948  permil    
-     R(13C) CO3-2        	 1.11281e-02	        -4.6603  permil    
-     R(14C) CO3-2        	 1.85589e-13	         15.783  pmc       
+     R(13C) CO3-2        	 1.11281e-02	        -4.6578  permil    
+     R(14C) CO3-2        	 1.85360e-13	         15.763  pmc       
      R(18O) Calcite      	 2.05263e-03	         23.651  permil    
-     R(13C) Calcite      	 1.11662e-02	        -1.2556  permil    
-     R(14C) Calcite      	 1.86860e-13	         15.891  pmc       
+     R(13C) Calcite      	 1.11662e-02	        -1.2531  permil    
+     R(14C) Calcite      	 1.86631e-13	         15.871  pmc       
 
 --------------------------------Isotope Alphas---------------------------------
 
@@ -5856,12 +5852,12 @@ Calcite                                     5.00e-04
 
 Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
 Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
-Alpha 18O O2(aq)/H2O(l)                           1   -2.2645e-09             0
+Alpha 18O O2(aq)/H2O(l)                           1   -2.2571e-09             0
 Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1    8.8818e-13             0
+Alpha 18O HCO3-/H2O(l)                            1   -2.9976e-12             0
 Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
 Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1   -1.6884e-09             0
+Alpha 18O CO3-2/H2O(l)                            1   -1.7135e-09             0
 Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
 Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
 Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
@@ -5875,52 +5871,52 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 	C                 5.840e-03   5.823e-03
 	Ca                2.451e-03   2.444e-03
 	[13C]             6.499e-05   6.480e-05
-	[14C]             1.084e-15   1.081e-15
+	[14C]             1.082e-15   1.079e-15
 	[18O]             1.109e-01   1.106e-01
 
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.989      Charge balance
-                                       pe  =  11.243      Adjusted to redox equilibrium
+                                       pe  =  11.019      Adjusted to redox equilibrium
                         Activity of water  =   0.998
                  Ionic strength (mol/kgw)  =   7.138e-03
                        Mass of water (kg)  =   9.971e-01
                  Total alkalinity (eq/kg)  =   4.902e-03
                        Total CO2 (mol/kg)  =   5.840e-03
-                         Temperature (�C)  =  25.00
-                  Electrical balance (eq)  =   3.535e-13
+                         Temperature (°C)  =  25.00
+                  Electrical balance (eq)  =   1.843e-13
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
-                               Iterations  =  78 (179 overall)
+                               Iterations  =  87
                                   Total H  = 1.110126e+02
                                   Total O  = 5.540996e+01
 
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm�/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
    H3O+            1.111e-07   1.027e-07    -6.954    -6.989    -0.034      0.00
    OH-             1.063e-07   9.713e-08    -6.973    -7.013    -0.039     (0)  
    H2O             5.556e+01   9.980e-01     1.745    -0.001     0.000     18.07
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -124.452  -124.452     0.001     (0)  
+   CH4             0.000e+00   0.000e+00  -122.665  -122.664     0.001     (0)  
 C(4)          5.840e-03
    HCO3-           4.704e-03   4.303e-03    -2.328    -2.366    -0.039     (0)  
    CO2             9.958e-04   9.975e-04    -3.002    -3.001     0.001     (0)  
    CaHCO3+         9.932e-05   9.111e-05    -4.003    -4.040    -0.037     (0)  
-   HCO[18O]O-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    HCO2[18O]-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
+   HCO[18O]O-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    HC[18O]O2-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    CaCO3           5.461e-06   5.470e-06    -5.263    -5.262     0.001     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CO3-2           2.801e-06   1.962e-06    -5.553    -5.707    -0.155     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaCO2[18O]      3.269e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-   HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HCO[18O]2-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HC[18O]2O-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
+   HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    CO2[18O]-2      1.677e-08   1.175e-08    -7.776    -7.930    -0.155     (0)  
 Ca            2.451e-03
    Ca+2            2.345e-03   1.659e-03    -2.630    -2.780    -0.150     (0)  
@@ -5928,23 +5924,23 @@ Ca            2.451e-03
    CaCO3           5.461e-06   5.470e-06    -5.263    -5.262     0.001     (0)  
    CaH[13C]O3+     1.107e-06   1.015e-06    -5.956    -5.993    -0.037     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    Ca[13C]O3       6.077e-08   6.087e-08    -7.216    -7.216     0.001     (0)  
    CaCO2[18O]      3.269e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-H(0)          4.894e-40
-   H2              2.447e-40   2.451e-40   -39.611   -39.611     0.001     (0)  
-O(0)          1.385e-13
-   O2              6.900e-14   6.911e-14   -13.161   -13.160     0.001     (0)  
-   O[18O]          2.753e-16   2.758e-16   -15.560   -15.559     0.001     (0)  
+H(0)          1.370e-39
+   H2              6.848e-40   6.859e-40   -39.164   -39.164     0.001     (0)  
+O(0)          1.769e-14
+   O2              8.810e-15   8.824e-15   -14.055   -14.054     0.001     (0)  
+   O[18O]          3.515e-17   3.521e-17   -16.454   -16.453     0.001     (0)  
 [13C](-4)     0.000e+00
-   [13C]H4         0.000e+00   0.000e+00  -126.409  -126.408     0.001     (0)  
+   [13C]H4         0.000e+00   0.000e+00  -124.621  -124.621     0.001     (0)  
 [13C](4)      6.499e-05
-   H[13C]O3-       5.242e-05   4.795e-05    -4.281    -4.319    -0.039     (0)  
+   H[13C]O3-       5.242e-05   4.796e-05    -4.281    -4.319    -0.039     (0)  
    [13C]O2         1.100e-05   1.102e-05    -4.959    -4.958     0.001     (0)  
    CaH[13C]O3+     1.107e-06   1.015e-06    -5.956    -5.993    -0.037     (0)  
-   H[13C]O[18O]O-   1.046e-07   9.568e-08    -6.981    -7.019    -0.039     (0)  
    H[13C]O2[18O]-   1.046e-07   9.568e-08    -6.981    -7.019    -0.039     (0)  
+   H[13C]O[18O]O-   1.046e-07   9.568e-08    -6.981    -7.019    -0.039     (0)  
    H[13C][18O]O2-   1.046e-07   9.568e-08    -6.981    -7.019    -0.039     (0)  
    Ca[13C]O3       6.077e-08   6.087e-08    -7.216    -7.216     0.001     (0)  
    [13C]O[18O]     4.575e-08   4.582e-08    -7.340    -7.339     0.001     (0)  
@@ -5953,56 +5949,56 @@ O(0)          1.385e-13
    CaH[13C]O[18O]O+   2.208e-09   2.026e-09    -8.656    -8.693    -0.037     (0)  
    CaH[13C][18O]O2+   2.208e-09   2.026e-09    -8.656    -8.693    -0.037     (0)  
    Ca[13C]O2[18O]   3.637e-10   3.643e-10    -9.439    -9.439     0.001     (0)  
-   H[13C][18O]O[18O]-   2.087e-10   1.909e-10    -9.681    -9.719    -0.039     (0)  
-   H[13C][18O]2O-   2.087e-10   1.909e-10    -9.681    -9.719    -0.039     (0)  
    H[13C]O[18O]2-   2.087e-10   1.909e-10    -9.681    -9.719    -0.039     (0)  
+   H[13C][18O]2O-   2.087e-10   1.909e-10    -9.681    -9.719    -0.039     (0)  
+   H[13C][18O]O[18O]-   2.087e-10   1.909e-10    -9.681    -9.719    -0.039     (0)  
    [13C]O2[18O]-2   1.866e-10   1.307e-10    -9.729    -9.884    -0.155     (0)  
 [14C](-4)     0.000e+00
-   [14C]H4         0.000e+00   0.000e+00  -137.190  -137.189     0.001     (0)  
-[14C](4)      1.084e-15
-   H[14C]O3-       8.754e-16   8.009e-16   -15.058   -15.096    -0.039     (0)  
-   [14C]O2         1.822e-16   1.825e-16   -15.740   -15.739     0.001     (0)  
-   CaH[14C]O3+     1.849e-17   1.696e-17   -16.733   -16.771    -0.037     (0)  
-   H[14C][18O]O2-   1.747e-18   1.598e-18   -17.758   -17.796    -0.039     (0)  
-   H[14C]O[18O]O-   1.747e-18   1.598e-18   -17.758   -17.796    -0.039     (0)  
-   H[14C]O2[18O]-   1.747e-18   1.598e-18   -17.758   -17.796    -0.039     (0)  
-   Ca[14C]O3       1.013e-18   1.015e-18   -17.994   -17.993     0.001     (0)  
-   [14C]O[18O]     7.575e-19   7.587e-19   -18.121   -18.120     0.001     (0)  
-   [14C]O3-2       5.199e-19   3.642e-19   -18.284   -18.439    -0.155     (0)  
-   CaH[14C]O2[18O]+   3.688e-20   3.383e-20   -19.433   -19.471    -0.037     (0)  
-   CaH[14C][18O]O2+   3.688e-20   3.383e-20   -19.433   -19.471    -0.037     (0)  
-   CaH[14C]O[18O]O+   3.688e-20   3.383e-20   -19.433   -19.471    -0.037     (0)  
-   Ca[14C]O2[18O]   6.066e-21   6.076e-21   -20.217   -20.216     0.001     (0)  
-   H[14C][18O]2O-   3.485e-21   3.188e-21   -20.458   -20.496    -0.039     (0)  
-   H[14C][18O]O[18O]-   3.485e-21   3.188e-21   -20.458   -20.496    -0.039     (0)  
-   H[14C]O[18O]2-   3.485e-21   3.188e-21   -20.458   -20.496    -0.039     (0)  
-   [14C]O2[18O]-2   3.112e-21   2.180e-21   -20.507   -20.662    -0.155     (0)  
+   [14C]H4         0.000e+00   0.000e+00  -135.403  -135.402     0.001     (0)  
+[14C](4)      1.082e-15
+   H[14C]O3-       8.744e-16   7.999e-16   -15.058   -15.097    -0.039     (0)  
+   [14C]O2         1.819e-16   1.822e-16   -15.740   -15.739     0.001     (0)  
+   CaH[14C]O3+     1.846e-17   1.694e-17   -16.734   -16.771    -0.037     (0)  
+   H[14C]O2[18O]-   1.745e-18   1.596e-18   -17.758   -17.797    -0.039     (0)  
+   H[14C]O[18O]O-   1.745e-18   1.596e-18   -17.758   -17.797    -0.039     (0)  
+   H[14C][18O]O2-   1.745e-18   1.596e-18   -17.758   -17.797    -0.039     (0)  
+   Ca[14C]O3       1.012e-18   1.014e-18   -17.995   -17.994     0.001     (0)  
+   [14C]O[18O]     7.565e-19   7.578e-19   -18.121   -18.120     0.001     (0)  
+   [14C]O3-2       5.192e-19   3.638e-19   -18.285   -18.439    -0.155     (0)  
+   CaH[14C]O2[18O]+   3.684e-20   3.379e-20   -19.434   -19.471    -0.037     (0)  
+   CaH[14C]O[18O]O+   3.684e-20   3.379e-20   -19.434   -19.471    -0.037     (0)  
+   CaH[14C][18O]O2+   3.684e-20   3.379e-20   -19.434   -19.471    -0.037     (0)  
+   Ca[14C]O2[18O]   6.059e-21   6.068e-21   -20.218   -20.217     0.001     (0)  
+   H[14C]O[18O]2-   3.481e-21   3.184e-21   -20.458   -20.497    -0.039     (0)  
+   H[14C][18O]2O-   3.481e-21   3.184e-21   -20.458   -20.497    -0.039     (0)  
+   H[14C][18O]O[18O]-   3.481e-21   3.184e-21   -20.458   -20.497    -0.039     (0)  
+   [14C]O2[18O]-2   3.108e-21   2.177e-21   -20.508   -20.662    -0.155     (0)  
 [18O](-2)     1.109e-01
    H2[18O]         1.108e-01   1.991e-03    -0.955    -2.701    -1.746     (0)  
    HCO2[18O]-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
-   HC[18O]O2-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    HCO[18O]O-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
+   HC[18O]O2-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-[18O](0)      2.759e-16
-   O[18O]          2.753e-16   2.758e-16   -15.560   -15.559     0.001     (0)  
-   [18O]2          2.747e-19   2.751e-19   -18.561   -18.560     0.001     (0)  
+   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+[18O](0)      3.522e-17
+   O[18O]          3.515e-17   3.521e-17   -16.454   -16.453     0.001     (0)  
+   [18O]2          3.507e-20   3.513e-20   -19.455   -19.454     0.001     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
   [13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
-  [13C]H4(g)     -123.55   -126.41   -2.86  [13C]H4
+  [13C]H4(g)     -121.76   -124.62   -2.86  [13C]H4
   [13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
   [13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
   [14C][18O]2(g)  -19.64    -21.14   -1.50  [14C][18O]2
-  [14C]H4(g)     -134.33   -137.19   -2.86  [14C]H4
+  [14C]H4(g)     -132.54   -135.40   -2.86  [14C]H4
   [14C]O2(g)      -14.27    -15.74   -1.47  [14C]O2
   [14C]O[18O](g)  -16.65    -18.44   -1.79  [14C]O[18O]
-  [18O]2(g)       -16.27    -18.56   -2.29  [18O]2
+  [18O]2(g)       -17.16    -19.45   -2.29  [18O]2
   C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
   Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
   Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
@@ -6016,14 +6012,14 @@ O(0)          1.385e-13
   CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
   CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
   Calcite          -0.01     -8.49   -8.48  CaCO3
-  CH4(g)         -121.59   -124.45   -2.86  CH4
+  CH4(g)         -119.80   -122.66   -2.86  CH4
   CO2(g)           -1.53     -3.00   -1.47  CO2
   CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-  H2(g)           -36.46    -39.61   -3.15  H2
+  H2(g)           -36.01    -39.16   -3.15  H2
   H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
   H2O(g)           -1.51     -0.00    1.51  H2O
-  O2(g)           -10.27    -13.16   -2.89  O2
-  O[18O](g)       -12.97    -15.86   -2.89  O[18O]
+  O2(g)           -11.16    -14.05   -2.89  O2
+  O[18O](g)       -13.86    -16.75   -2.89  O[18O]
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -6047,12 +6043,6 @@ Beginning of batch-reaction calculations.
 
 Reaction step 1.
 
-WARNING: Maximum iterations exceeded, 100
-
-WARNING: Numerical method failed with this set of convergence parameters.
-
-WARNING: Trying reduced tolerance 1e-16 ...
-
 Using solution 1.	Solution after simulation 28.
 Using solid solution assemblage 1.	With [14C]
 Using reaction 1.	
@@ -6099,34 +6089,34 @@ Calcite                                     5.00e-04
                       Ca[13C]O2[18O](s)     3.38e-08     3.38e-08     6.76e-05
                       Ca[13C]O[18O]2(s)     6.94e-11     6.94e-11     1.39e-07
                        Ca[13C][18O]3(s)     4.75e-14     4.75e-14     9.49e-11
-                           Ca[14C]O3(s)     8.46e-17     8.46e-17     1.69e-13
-                      Ca[14C]O2[18O](s)     1.00e-27     0.00e+00     2.00e-24
+                           Ca[14C]O3(s)     8.45e-17     8.45e-17     1.69e-13
+                      Ca[14C]O2[18O](s)     5.20e-19     5.20e-19     1.04e-15
                       Ca[14C]O[18O]2(s)     1.07e-21     1.07e-21     2.14e-18
-                       Ca[14C][18O]3(s)     7.32e-25     7.31e-25     1.46e-21
+                       Ca[14C][18O]3(s)     7.31e-25     7.30e-25     1.46e-21
 
 --------------------------------Isotope Ratios---------------------------------
 
             Isotope Ratio	       Ratio	    Input Units
 
      R(18O)              	 1.99519e-03	        -4.9932  permil    
-     R(13C)              	 1.11305e-02	        -4.4435  permil    
-     R(14C)              	 1.71039e-13	         14.546  pmc       
+     R(13C)              	 1.11305e-02	        -4.4413  permil    
+     R(14C)              	 1.70747e-13	         14.521  pmc       
      R(18O) H2O(l)       	 1.99518e-03	        -4.9947  permil    
      R(18O) OH-          	 1.92122e-03	        -41.882  permil    
      R(18O) H3O+         	 2.04132e-03	         18.013  permil    
      R(18O) O2(aq)       	 1.99518e-03	        -4.9947  permil    
-     R(13C) CO2(aq)      	 1.10509e-02	        -11.568  permil    
-     R(14C) CO2(aq)      	 1.68598e-13	         14.338  pmc       
+     R(13C) CO2(aq)      	 1.10509e-02	        -11.566  permil    
+     R(14C) CO2(aq)      	 1.68310e-13	         14.313  pmc       
      R(18O) CO2(aq)      	 2.07915e-03	         36.879  permil    
      R(18O) HCO3-        	 1.99518e-03	        -4.9947  permil    
-     R(13C) HCO3-        	 1.11470e-02	        -2.9691  permil    
-     R(14C) HCO3-        	 1.71544e-13	         14.588  pmc       
+     R(13C) HCO3-        	 1.11470e-02	        -2.9668  permil    
+     R(14C) HCO3-        	 1.71251e-13	         14.564  pmc       
      R(18O) CO3-2        	 1.99518e-03	        -4.9947  permil    
-     R(13C) CO3-2        	 1.11310e-02	        -4.3999  permil    
-     R(14C) CO3-2        	 1.71052e-13	         14.547  pmc       
+     R(13C) CO3-2        	 1.11310e-02	        -4.3976  permil    
+     R(14C) CO3-2        	 1.70760e-13	         14.522  pmc       
      R(18O) Calcite      	 2.05263e-03	         23.652  permil    
-     R(13C) Calcite      	 1.11691e-02	       -0.99432  permil    
-     R(14C) Calcite      	 1.71170e-13	         14.557  pmc       
+     R(13C) Calcite      	 1.11691e-02	       -0.99203  permil    
+     R(14C) Calcite      	 1.71930e-13	         14.621  pmc       
 
 --------------------------------Isotope Alphas---------------------------------
 
@@ -6136,17 +6126,17 @@ Calcite                                     5.00e-04
 
 Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
 Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
-Alpha 18O O2(aq)/H2O(l)                           1   -2.2714e-09             0
+Alpha 18O O2(aq)/H2O(l)                           1   -2.2639e-09             0
 Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1   -8.8818e-13             0
+Alpha 18O HCO3-/H2O(l)                            1   -5.6621e-12             0
 Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
 Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1   -1.6674e-09             0
+Alpha 18O CO3-2/H2O(l)                            1     -1.72e-09             0
 Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
 Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
 Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
 Alpha 13C Calcite/CO2(aq)                    1.0107        10.641        10.641
-Alpha 14C Calcite/CO2(aq)                    1.0153        15.143        21.282
+Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 
 -----------------------------Solution composition------------------------------
 
@@ -6155,42 +6145,42 @@ Alpha 14C Calcite/CO2(aq)                    1.0153        15.143        21.282
 	C                 5.840e-03   5.823e-03
 	Ca                2.451e-03   2.444e-03
 	[13C]             6.500e-05   6.481e-05
-	[14C]             9.989e-16   9.959e-16
+	[14C]             9.972e-16   9.942e-16
 	[18O]             1.109e-01   1.106e-01
 
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.989      Charge balance
-                                       pe  =  11.237      Adjusted to redox equilibrium
+                                       pe  =  11.020      Adjusted to redox equilibrium
                         Activity of water  =   0.998
                  Ionic strength (mol/kgw)  =   7.138e-03
                        Mass of water (kg)  =   9.971e-01
                  Total alkalinity (eq/kg)  =   4.902e-03
                        Total CO2 (mol/kg)  =   5.840e-03
-                         Temperature (�C)  =  25.00
-                  Electrical balance (eq)  =   3.535e-13
+                         Temperature (°C)  =  25.00
+                  Electrical balance (eq)  =   1.844e-13
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
-                               Iterations  =  84 (185 overall)
+                               Iterations  =  73
                                   Total H  = 1.110126e+02
                                   Total O  = 5.540996e+01
 
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm�/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
    H3O+            1.111e-07   1.027e-07    -6.954    -6.989    -0.034      0.00
    OH-             1.063e-07   9.713e-08    -6.973    -7.013    -0.039     (0)  
    H2O             5.556e+01   9.980e-01     1.745    -0.001     0.000     18.07
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -124.407  -124.406     0.001     (0)  
+   CH4             0.000e+00   0.000e+00  -122.673  -122.673     0.001     (0)  
 C(4)          5.840e-03
    HCO3-           4.704e-03   4.303e-03    -2.328    -2.366    -0.039     (0)  
    CO2             9.958e-04   9.975e-04    -3.002    -3.001     0.001     (0)  
    CaHCO3+         9.932e-05   9.111e-05    -4.003    -4.040    -0.037     (0)  
    HCO2[18O]-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
-   HC[18O]O2-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    HCO[18O]O-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
+   HC[18O]O2-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    CaCO3           5.461e-06   5.470e-06    -5.263    -5.262     0.001     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CO3-2           2.801e-06   1.962e-06    -5.553    -5.707    -0.155     (0)  
@@ -6198,9 +6188,9 @@ C(4)          5.840e-03
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaCO2[18O]      3.269e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-   HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HCO[18O]2-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HC[18O]2O-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
+   HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    CO2[18O]-2      1.677e-08   1.175e-08    -7.776    -7.930    -0.155     (0)  
 Ca            2.451e-03
    Ca+2            2.345e-03   1.659e-03    -2.630    -2.780    -0.150     (0)  
@@ -6208,87 +6198,87 @@ Ca            2.451e-03
    CaCO3           5.461e-06   5.470e-06    -5.263    -5.262     0.001     (0)  
    CaH[13C]O3+     1.107e-06   1.016e-06    -5.956    -5.993    -0.037     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    Ca[13C]O3       6.078e-08   6.088e-08    -7.216    -7.216     0.001     (0)  
    CaCO2[18O]      3.269e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-H(0)          5.024e-40
-   H2              2.512e-40   2.516e-40   -39.600   -39.599     0.001     (0)  
-O(0)          1.315e-13
-   O2              6.548e-14   6.559e-14   -13.184   -13.183     0.001     (0)  
-   O[18O]          2.613e-16   2.617e-16   -15.583   -15.582     0.001     (0)  
+H(0)          1.363e-39
+   H2              6.814e-40   6.825e-40   -39.167   -39.166     0.001     (0)  
+O(0)          1.787e-14
+   O2              8.897e-15   8.912e-15   -14.051   -14.050     0.001     (0)  
+   O[18O]          3.550e-17   3.556e-17   -16.450   -16.449     0.001     (0)  
 [13C](-4)     0.000e+00
-   [13C]H4         0.000e+00   0.000e+00  -126.364  -126.363     0.001     (0)  
+   [13C]H4         0.000e+00   0.000e+00  -124.630  -124.629     0.001     (0)  
 [13C](4)      6.500e-05
    H[13C]O3-       5.243e-05   4.797e-05    -4.280    -4.319    -0.039     (0)  
    [13C]O2         1.100e-05   1.102e-05    -4.958    -4.958     0.001     (0)  
    CaH[13C]O3+     1.107e-06   1.016e-06    -5.956    -5.993    -0.037     (0)  
    H[13C]O2[18O]-   1.046e-07   9.570e-08    -6.980    -7.019    -0.039     (0)  
-   H[13C][18O]O2-   1.046e-07   9.570e-08    -6.980    -7.019    -0.039     (0)  
    H[13C]O[18O]O-   1.046e-07   9.570e-08    -6.980    -7.019    -0.039     (0)  
+   H[13C][18O]O2-   1.046e-07   9.570e-08    -6.980    -7.019    -0.039     (0)  
    Ca[13C]O3       6.078e-08   6.088e-08    -7.216    -7.216     0.001     (0)  
    [13C]O[18O]     4.576e-08   4.584e-08    -7.340    -7.339     0.001     (0)  
    [13C]O3-2       3.118e-08   2.184e-08    -7.506    -7.661    -0.155     (0)  
+   CaH[13C]O2[18O]+   2.209e-09   2.026e-09    -8.656    -8.693    -0.037     (0)  
    CaH[13C]O[18O]O+   2.209e-09   2.026e-09    -8.656    -8.693    -0.037     (0)  
    CaH[13C][18O]O2+   2.209e-09   2.026e-09    -8.656    -8.693    -0.037     (0)  
-   CaH[13C]O2[18O]+   2.209e-09   2.026e-09    -8.656    -8.693    -0.037     (0)  
    Ca[13C]O2[18O]   3.638e-10   3.644e-10    -9.439    -9.438     0.001     (0)  
-   H[13C][18O]O[18O]-   2.087e-10   1.909e-10    -9.680    -9.719    -0.039     (0)  
-   H[13C][18O]2O-   2.087e-10   1.909e-10    -9.680    -9.719    -0.039     (0)  
    H[13C]O[18O]2-   2.087e-10   1.909e-10    -9.680    -9.719    -0.039     (0)  
+   H[13C][18O]2O-   2.087e-10   1.909e-10    -9.680    -9.719    -0.039     (0)  
+   H[13C][18O]O[18O]-   2.087e-10   1.909e-10    -9.680    -9.719    -0.039     (0)  
    [13C]O2[18O]-2   1.866e-10   1.307e-10    -9.729    -9.884    -0.155     (0)  
 [14C](-4)     0.000e+00
-   [14C]H4         0.000e+00   0.000e+00  -137.180  -137.179     0.001     (0)  
-[14C](4)      9.989e-16
-   H[14C]O3-       8.069e-16   7.382e-16   -15.093   -15.132    -0.039     (0)  
-   [14C]O2         1.679e-16   1.682e-16   -15.775   -15.774     0.001     (0)  
-   CaH[14C]O3+     1.704e-17   1.563e-17   -16.769   -16.806    -0.037     (0)  
-   H[14C][18O]O2-   1.610e-18   1.473e-18   -17.793   -17.832    -0.039     (0)  
-   H[14C]O[18O]O-   1.610e-18   1.473e-18   -17.793   -17.832    -0.039     (0)  
-   H[14C]O2[18O]-   1.610e-18   1.473e-18   -17.793   -17.832    -0.039     (0)  
-   Ca[14C]O3       9.341e-19   9.356e-19   -18.030   -18.029     0.001     (0)  
-   [14C]O[18O]     6.981e-19   6.993e-19   -18.156   -18.155     0.001     (0)  
-   [14C]O3-2       4.792e-19   3.357e-19   -18.320   -18.474    -0.155     (0)  
-   CaH[14C]O2[18O]+   3.399e-20   3.118e-20   -19.469   -19.506    -0.037     (0)  
-   CaH[14C][18O]O2+   3.399e-20   3.118e-20   -19.469   -19.506    -0.037     (0)  
-   CaH[14C]O[18O]O+   3.399e-20   3.118e-20   -19.469   -19.506    -0.037     (0)  
-   Ca[14C]O2[18O]   5.591e-21   5.600e-21   -20.253   -20.252     0.001     (0)  
-   H[14C][18O]O[18O]-   3.212e-21   2.939e-21   -20.493   -20.532    -0.039     (0)  
-   H[14C]O[18O]2-   3.212e-21   2.939e-21   -20.493   -20.532    -0.039     (0)  
-   H[14C][18O]2O-   3.212e-21   2.939e-21   -20.493   -20.532    -0.039     (0)  
-   [14C]O2[18O]-2   2.868e-21   2.009e-21   -20.542   -20.697    -0.155     (0)  
+   [14C]H4         0.000e+00   0.000e+00  -135.447  -135.446     0.001     (0)  
+[14C](4)      9.972e-16
+   H[14C]O3-       8.055e-16   7.369e-16   -15.094   -15.133    -0.039     (0)  
+   [14C]O2         1.676e-16   1.679e-16   -15.776   -15.775     0.001     (0)  
+   CaH[14C]O3+     1.701e-17   1.560e-17   -16.769   -16.807    -0.037     (0)  
+   H[14C]O2[18O]-   1.607e-18   1.470e-18   -17.794   -17.833    -0.039     (0)  
+   H[14C]O[18O]O-   1.607e-18   1.470e-18   -17.794   -17.833    -0.039     (0)  
+   H[14C][18O]O2-   1.607e-18   1.470e-18   -17.794   -17.833    -0.039     (0)  
+   Ca[14C]O3       9.325e-19   9.340e-19   -18.030   -18.030     0.001     (0)  
+   [14C]O[18O]     6.970e-19   6.981e-19   -18.157   -18.156     0.001     (0)  
+   [14C]O3-2       4.783e-19   3.351e-19   -18.320   -18.475    -0.155     (0)  
+   CaH[14C]O2[18O]+   3.394e-20   3.113e-20   -19.469   -19.507    -0.037     (0)  
+   CaH[14C]O[18O]O+   3.394e-20   3.113e-20   -19.469   -19.507    -0.037     (0)  
+   CaH[14C][18O]O2+   3.394e-20   3.113e-20   -19.469   -19.507    -0.037     (0)  
+   Ca[14C]O2[18O]   5.581e-21   5.590e-21   -20.253   -20.253     0.001     (0)  
+   H[14C]O[18O]2-   3.206e-21   2.934e-21   -20.494   -20.533    -0.039     (0)  
+   H[14C][18O]2O-   3.206e-21   2.934e-21   -20.494   -20.533    -0.039     (0)  
+   H[14C][18O]O[18O]-   3.206e-21   2.934e-21   -20.494   -20.533    -0.039     (0)  
+   [14C]O2[18O]-2   2.863e-21   2.006e-21   -20.543   -20.698    -0.155     (0)  
 [18O](-2)     1.109e-01
    H2[18O]         1.108e-01   1.991e-03    -0.955    -2.701    -1.746     (0)  
    HCO2[18O]-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
-   HC[18O]O2-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    HCO[18O]O-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
+   HC[18O]O2-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-[18O](0)      2.618e-16
-   O[18O]          2.613e-16   2.617e-16   -15.583   -15.582     0.001     (0)  
-   [18O]2          2.607e-19   2.611e-19   -18.584   -18.583     0.001     (0)  
+[18O](0)      3.557e-17
+   O[18O]          3.550e-17   3.556e-17   -16.450   -16.449     0.001     (0)  
+   [18O]2          3.542e-20   3.548e-20   -19.451   -19.450     0.001     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
   [13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
-  [13C]H4(g)     -123.50   -126.36   -2.86  [13C]H4
+  [13C]H4(g)     -121.77   -124.63   -2.86  [13C]H4
   [13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
   [13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
-  [14C][18O]2(g)  -19.67    -21.17   -1.50  [14C][18O]2
-  [14C]H4(g)     -134.32   -137.18   -2.86  [14C]H4
+  [14C][18O]2(g)  -19.67    -21.18   -1.50  [14C][18O]2
+  [14C]H4(g)     -132.59   -135.45   -2.86  [14C]H4
   [14C]O2(g)      -14.31    -15.77   -1.47  [14C]O2
-  [14C]O[18O](g)  -16.69    -18.47   -1.79  [14C]O[18O]
-  [18O]2(g)       -16.29    -18.58   -2.29  [18O]2
+  [14C]O[18O](g)  -16.69    -18.48   -1.79  [14C]O[18O]
+  [18O]2(g)       -17.16    -19.45   -2.29  [18O]2
   C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
   Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
   Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
   Ca[13C]O3(s)     -1.96      6.24    8.20  Ca[13C]O3
   Ca[13C]O[18O]2(s)  -6.86      0.84    7.69  Ca[13C]O[18O]2
-  Ca[14C][18O]3(s) -20.83    -12.68    8.15  Ca[14C][18O]3
+  Ca[14C][18O]3(s) -20.84    -12.68    8.15  Ca[14C][18O]3
   Ca[14C]O2[18O](s) -14.98     -7.28    7.70  Ca[14C]O2[18O]
   Ca[14C]O3(s)    -12.77     -4.58    8.19  Ca[14C]O3
   Ca[14C]O[18O]2(s) -17.67     -9.98    7.69  Ca[14C]O[18O]2
@@ -6296,14 +6286,14 @@ O(0)          1.315e-13
   CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
   CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
   Calcite          -0.01     -8.49   -8.48  CaCO3
-  CH4(g)         -121.55   -124.41   -2.86  CH4
+  CH4(g)         -119.81   -122.67   -2.86  CH4
   CO2(g)           -1.53     -3.00   -1.47  CO2
   CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-  H2(g)           -36.45    -39.60   -3.15  H2
+  H2(g)           -36.02    -39.17   -3.15  H2
   H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
   H2O(g)           -1.51     -0.00    1.51  H2O
-  O2(g)           -10.29    -13.18   -2.89  O2
-  O[18O](g)       -12.99    -15.88   -2.89  O[18O]
+  O2(g)           -11.16    -14.05   -2.89  O2
+  O[18O](g)       -13.86    -16.75   -2.89  O[18O]
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -6327,6 +6317,12 @@ Beginning of batch-reaction calculations.
 
 Reaction step 1.
 
+WARNING: Maximum iterations exceeded, 100
+
+WARNING: Numerical method failed with this set of convergence parameters.
+
+WARNING: Trying reduced tolerance 1e-16 ...
+
 Using solution 1.	Solution after simulation 29.
 Using solid solution assemblage 1.	With [14C]
 Using reaction 1.	
@@ -6373,34 +6369,34 @@ Calcite                                     5.00e-04
                       Ca[13C]O2[18O](s)     3.38e-08     3.38e-08     6.76e-05
                       Ca[13C]O[18O]2(s)     6.94e-11     6.94e-11     1.39e-07
                        Ca[13C][18O]3(s)     4.75e-14     4.75e-14     9.50e-11
-                           Ca[14C]O3(s)     7.80e-17     7.80e-17     1.56e-13
-                      Ca[14C]O2[18O](s)     4.80e-19     4.80e-19     9.60e-16
-                      Ca[14C]O[18O]2(s)     9.86e-22     9.86e-22     1.97e-18
-                       Ca[14C][18O]3(s)     6.74e-25     6.73e-25     1.35e-21
+                           Ca[14C]O3(s)     7.78e-17     7.78e-17     1.56e-13
+                      Ca[14C]O2[18O](s)     4.79e-19     4.79e-19     9.59e-16
+                      Ca[14C]O[18O]2(s)     9.84e-22     9.84e-22     1.97e-18
+                       Ca[14C][18O]3(s)     6.73e-25     6.72e-25     1.35e-21
 
 --------------------------------Isotope Ratios---------------------------------
 
             Isotope Ratio	       Ratio	    Input Units
 
      R(18O)              	 1.99519e-03	         -4.993  permil    
-     R(13C)              	 1.11332e-02	        -4.2036  permil    
-     R(14C)              	 1.57566e-13	           13.4  pmc       
+     R(13C)              	 1.11332e-02	        -4.2015  permil    
+     R(14C)              	 1.57297e-13	         13.377  pmc       
      R(18O) H2O(l)       	 1.99518e-03	        -4.9945  permil    
      R(18O) OH-          	 1.92122e-03	        -41.882  permil    
      R(18O) H3O+         	 2.04132e-03	         18.013  permil    
      R(18O) O2(aq)       	 1.99518e-03	        -4.9945  permil    
-     R(13C) CO2(aq)      	 1.10535e-02	         -11.33  permil    
-     R(14C) CO2(aq)      	 1.55317e-13	         13.209  pmc       
+     R(13C) CO2(aq)      	 1.10536e-02	        -11.328  permil    
+     R(14C) CO2(aq)      	 1.55052e-13	         13.186  pmc       
      R(18O) CO2(aq)      	 2.07915e-03	         36.879  permil    
      R(18O) HCO3-        	 1.99518e-03	        -4.9945  permil    
-     R(13C) HCO3-        	 1.11497e-02	        -2.7288  permil    
-     R(14C) HCO3-        	 1.58032e-13	         13.439  pmc       
+     R(13C) HCO3-        	 1.11497e-02	        -2.7267  permil    
+     R(14C) HCO3-        	 1.57761e-13	         13.416  pmc       
      R(18O) CO3-2        	 1.99518e-03	        -4.9945  permil    
-     R(13C) CO3-2        	 1.11337e-02	          -4.16  permil    
-     R(14C) CO3-2        	 1.57578e-13	         13.401  pmc       
+     R(13C) CO3-2        	 1.11337e-02	        -4.1579  permil    
+     R(14C) CO3-2        	 1.57309e-13	         13.378  pmc       
      R(18O) Calcite      	 2.05263e-03	         23.652  permil    
-     R(13C) Calcite      	 1.11718e-02	       -0.75356  permil    
-     R(14C) Calcite      	 1.58658e-13	         13.493  pmc       
+     R(13C) Calcite      	 1.11718e-02	       -0.75146  permil    
+     R(14C) Calcite      	 1.58387e-13	          13.47  pmc       
 
 --------------------------------Isotope Alphas---------------------------------
 
@@ -6410,12 +6406,12 @@ Calcite                                     5.00e-04
 
 Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
 Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
-Alpha 18O O2(aq)/H2O(l)                           1   -2.2432e-09             0
+Alpha 18O O2(aq)/H2O(l)                           1   -2.2684e-09             0
 Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1    -4.774e-12             0
+Alpha 18O HCO3-/H2O(l)                            1   -1.7764e-12             0
 Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
 Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1   -1.7276e-09             0
+Alpha 18O CO3-2/H2O(l)                            1    -1.663e-09             0
 Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
 Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
 Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
@@ -6429,52 +6425,52 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 	C                 5.840e-03   5.823e-03
 	Ca                2.451e-03   2.444e-03
 	[13C]             6.502e-05   6.483e-05
-	[14C]             9.202e-16   9.175e-16
+	[14C]             9.186e-16   9.159e-16
 	[18O]             1.109e-01   1.106e-01
 
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.989      Charge balance
-                                       pe  =  11.249      Adjusted to redox equilibrium
+                                       pe  =  10.972      Adjusted to redox equilibrium
                         Activity of water  =   0.998
                  Ionic strength (mol/kgw)  =   7.138e-03
                        Mass of water (kg)  =   9.971e-01
                  Total alkalinity (eq/kg)  =   4.902e-03
                        Total CO2 (mol/kg)  =   5.840e-03
-                         Temperature (�C)  =  25.00
-                  Electrical balance (eq)  =   3.535e-13
+                         Temperature (°C)  =  25.00
+                  Electrical balance (eq)  =   1.843e-13
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
-                               Iterations  =  32
+                               Iterations  = 112 (213 overall)
                                   Total H  = 1.110126e+02
                                   Total O  = 5.540996e+01
 
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm�/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
    H3O+            1.111e-07   1.027e-07    -6.954    -6.989    -0.034      0.00
    OH-             1.063e-07   9.713e-08    -6.973    -7.013    -0.039     (0)  
    H2O             5.556e+01   9.980e-01     1.745    -0.001     0.000     18.07
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -124.508  -124.507     0.001     (0)  
+   CH4             0.000e+00   0.000e+00  -122.285  -122.284     0.001     (0)  
 C(4)          5.840e-03
    HCO3-           4.704e-03   4.303e-03    -2.328    -2.366    -0.039     (0)  
    CO2             9.958e-04   9.975e-04    -3.002    -3.001     0.001     (0)  
    CaHCO3+         9.932e-05   9.111e-05    -4.003    -4.040    -0.037     (0)  
-   HC[18O]O2-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    HCO2[18O]-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
+   HCO[18O]O-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
+   HC[18O]O2-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    CaCO3           5.461e-06   5.470e-06    -5.263    -5.262     0.001     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CO3-2           2.801e-06   1.962e-06    -5.553    -5.707    -0.155     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-   HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HCO[18O]2-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HC[18O]2O-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
+   HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    CO2[18O]-2      1.677e-08   1.175e-08    -7.776    -7.930    -0.155     (0)  
 Ca            2.451e-03
    Ca+2            2.345e-03   1.659e-03    -2.630    -2.780    -0.150     (0)  
@@ -6482,81 +6478,81 @@ Ca            2.451e-03
    CaCO3           5.461e-06   5.470e-06    -5.263    -5.262     0.001     (0)  
    CaH[13C]O3+     1.107e-06   1.016e-06    -5.956    -5.993    -0.037     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    Ca[13C]O3       6.080e-08   6.090e-08    -7.216    -7.215     0.001     (0)  
    CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-H(0)          4.741e-40
-   H2              2.370e-40   2.374e-40   -39.625   -39.624     0.001     (0)  
-O(0)          1.476e-13
-   O2              7.353e-14   7.365e-14   -13.134   -13.133     0.001     (0)  
-   O[18O]          2.934e-16   2.939e-16   -15.533   -15.532     0.001     (0)  
+H(0)          1.704e-39
+   H2              8.522e-40   8.536e-40   -39.069   -39.069     0.001     (0)  
+O(0)          1.142e-14
+   O2              5.689e-15   5.698e-15   -14.245   -14.244     0.001     (0)  
+   O[18O]          2.270e-17   2.274e-17   -16.644   -16.643     0.001     (0)  
 [13C](-4)     0.000e+00
-   [13C]H4         0.000e+00   0.000e+00  -126.464  -126.463     0.001     (0)  
+   [13C]H4         0.000e+00   0.000e+00  -124.241  -124.241     0.001     (0)  
 [13C](4)      6.502e-05
    H[13C]O3-       5.244e-05   4.798e-05    -4.280    -4.319    -0.039     (0)  
    [13C]O2         1.101e-05   1.103e-05    -4.958    -4.958     0.001     (0)  
    CaH[13C]O3+     1.107e-06   1.016e-06    -5.956    -5.993    -0.037     (0)  
-   H[13C][18O]O2-   1.046e-07   9.573e-08    -6.980    -7.019    -0.039     (0)  
-   H[13C]O[18O]O-   1.046e-07   9.573e-08    -6.980    -7.019    -0.039     (0)  
    H[13C]O2[18O]-   1.046e-07   9.573e-08    -6.980    -7.019    -0.039     (0)  
+   H[13C]O[18O]O-   1.046e-07   9.573e-08    -6.980    -7.019    -0.039     (0)  
+   H[13C][18O]O2-   1.046e-07   9.573e-08    -6.980    -7.019    -0.039     (0)  
    Ca[13C]O3       6.080e-08   6.090e-08    -7.216    -7.215     0.001     (0)  
    [13C]O[18O]     4.577e-08   4.585e-08    -7.339    -7.339     0.001     (0)  
    [13C]O3-2       3.119e-08   2.185e-08    -7.506    -7.661    -0.155     (0)  
-   CaH[13C][18O]O2+   2.210e-09   2.027e-09    -8.656    -8.693    -0.037     (0)  
    CaH[13C]O2[18O]+   2.210e-09   2.027e-09    -8.656    -8.693    -0.037     (0)  
    CaH[13C]O[18O]O+   2.210e-09   2.027e-09    -8.656    -8.693    -0.037     (0)  
+   CaH[13C][18O]O2+   2.210e-09   2.027e-09    -8.656    -8.693    -0.037     (0)  
    Ca[13C]O2[18O]   3.639e-10   3.645e-10    -9.439    -9.438     0.001     (0)  
-   H[13C][18O]O[18O]-   2.088e-10   1.910e-10    -9.680    -9.719    -0.039     (0)  
-   H[13C][18O]2O-   2.088e-10   1.910e-10    -9.680    -9.719    -0.039     (0)  
    H[13C]O[18O]2-   2.088e-10   1.910e-10    -9.680    -9.719    -0.039     (0)  
+   H[13C][18O]2O-   2.088e-10   1.910e-10    -9.680    -9.719    -0.039     (0)  
+   H[13C][18O]O[18O]-   2.088e-10   1.910e-10    -9.680    -9.719    -0.039     (0)  
    [13C]O2[18O]-2   1.867e-10   1.308e-10    -9.729    -9.883    -0.155     (0)  
 [14C](-4)     0.000e+00
-   [14C]H4         0.000e+00   0.000e+00  -137.316  -137.316     0.001     (0)  
-[14C](4)      9.202e-16
-   H[14C]O3-       7.433e-16   6.800e-16   -15.129   -15.167    -0.039     (0)  
-   [14C]O2         1.547e-16   1.549e-16   -15.811   -15.810     0.001     (0)  
-   CaH[14C]O3+     1.570e-17   1.440e-17   -16.804   -16.842    -0.037     (0)  
-   H[14C][18O]O2-   1.483e-18   1.357e-18   -17.829   -17.867    -0.039     (0)  
-   H[14C]O[18O]O-   1.483e-18   1.357e-18   -17.829   -17.867    -0.039     (0)  
-   H[14C]O2[18O]-   1.483e-18   1.357e-18   -17.829   -17.867    -0.039     (0)  
-   Ca[14C]O3       8.605e-19   8.619e-19   -18.065   -18.065     0.001     (0)  
-   [14C]O[18O]     6.432e-19   6.442e-19   -18.192   -18.191     0.001     (0)  
-   [14C]O3-2       4.414e-19   3.092e-19   -18.355   -18.510    -0.155     (0)  
-   CaH[14C]O2[18O]+   3.132e-20   2.873e-20   -19.504   -19.542    -0.037     (0)  
-   CaH[14C][18O]O2+   3.132e-20   2.873e-20   -19.504   -19.542    -0.037     (0)  
-   CaH[14C]O[18O]O+   3.132e-20   2.873e-20   -19.504   -19.542    -0.037     (0)  
-   Ca[14C]O2[18O]   5.150e-21   5.159e-21   -20.288   -20.287     0.001     (0)  
-   H[14C]O[18O]2-   2.959e-21   2.707e-21   -20.529   -20.568    -0.039     (0)  
-   H[14C][18O]2O-   2.959e-21   2.707e-21   -20.529   -20.568    -0.039     (0)  
-   H[14C][18O]O[18O]-   2.959e-21   2.707e-21   -20.529   -20.568    -0.039     (0)  
-   [14C]O2[18O]-2   2.642e-21   1.851e-21   -20.578   -20.733    -0.155     (0)  
+   [14C]H4         0.000e+00   0.000e+00  -135.094  -135.094     0.001     (0)  
+[14C](4)      9.186e-16
+   H[14C]O3-       7.420e-16   6.789e-16   -15.130   -15.168    -0.039     (0)  
+   [14C]O2         1.544e-16   1.547e-16   -15.811   -15.811     0.001     (0)  
+   CaH[14C]O3+     1.567e-17   1.437e-17   -16.805   -16.842    -0.037     (0)  
+   H[14C]O2[18O]-   1.481e-18   1.354e-18   -17.830   -17.868    -0.039     (0)  
+   H[14C]O[18O]O-   1.481e-18   1.354e-18   -17.830   -17.868    -0.039     (0)  
+   H[14C][18O]O2-   1.481e-18   1.354e-18   -17.830   -17.868    -0.039     (0)  
+   Ca[14C]O3       8.590e-19   8.604e-19   -18.066   -18.065     0.001     (0)  
+   [14C]O[18O]     6.421e-19   6.431e-19   -18.192   -18.192     0.001     (0)  
+   [14C]O3-2       4.407e-19   3.087e-19   -18.356   -18.510    -0.155     (0)  
+   CaH[14C]O2[18O]+   3.126e-20   2.868e-20   -19.505   -19.542    -0.037     (0)  
+   CaH[14C]O[18O]O+   3.126e-20   2.868e-20   -19.505   -19.542    -0.037     (0)  
+   CaH[14C][18O]O2+   3.126e-20   2.868e-20   -19.505   -19.542    -0.037     (0)  
+   Ca[14C]O2[18O]   5.142e-21   5.150e-21   -20.289   -20.288     0.001     (0)  
+   H[14C]O[18O]2-   2.954e-21   2.702e-21   -20.530   -20.568    -0.039     (0)  
+   H[14C][18O]2O-   2.954e-21   2.702e-21   -20.530   -20.568    -0.039     (0)  
+   H[14C][18O]O[18O]-   2.954e-21   2.702e-21   -20.530   -20.568    -0.039     (0)  
+   [14C]O2[18O]-2   2.638e-21   1.848e-21   -20.579   -20.733    -0.155     (0)  
 [18O](-2)     1.109e-01
    H2[18O]         1.108e-01   1.991e-03    -0.955    -2.701    -1.746     (0)  
    HCO2[18O]-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
-   HC[18O]O2-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    HCO[18O]O-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
+   HC[18O]O2-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-[18O](0)      2.940e-16
-   O[18O]          2.934e-16   2.939e-16   -15.533   -15.532     0.001     (0)  
-   [18O]2          2.927e-19   2.932e-19   -18.534   -18.533     0.001     (0)  
+   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+[18O](0)      2.274e-17
+   O[18O]          2.270e-17   2.274e-17   -16.644   -16.643     0.001     (0)  
+   [18O]2          2.264e-20   2.268e-20   -19.645   -19.644     0.001     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
   [13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
-  [13C]H4(g)     -123.60   -126.46   -2.86  [13C]H4
+  [13C]H4(g)     -121.38   -124.24   -2.86  [13C]H4
   [13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
   [13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
   [14C][18O]2(g)  -19.71    -21.21   -1.50  [14C][18O]2
-  [14C]H4(g)     -134.46   -137.32   -2.86  [14C]H4
+  [14C]H4(g)     -132.23   -135.09   -2.86  [14C]H4
   [14C]O2(g)      -14.34    -15.81   -1.47  [14C]O2
   [14C]O[18O](g)  -16.72    -18.51   -1.79  [14C]O[18O]
-  [18O]2(g)       -16.24    -18.53   -2.29  [18O]2
+  [18O]2(g)       -17.35    -19.64   -2.29  [18O]2
   C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
   Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
   Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
@@ -6570,14 +6566,14 @@ O(0)          1.476e-13
   CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
   CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
   Calcite          -0.01     -8.49   -8.48  CaCO3
-  CH4(g)         -121.65   -124.51   -2.86  CH4
+  CH4(g)         -119.42   -122.28   -2.86  CH4
   CO2(g)           -1.53     -3.00   -1.47  CO2
   CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-  H2(g)           -36.47    -39.62   -3.15  H2
+  H2(g)           -35.92    -39.07   -3.15  H2
   H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
   H2O(g)           -1.51     -0.00    1.51  H2O
-  O2(g)           -10.24    -13.13   -2.89  O2
-  O[18O](g)       -12.94    -15.83   -2.89  O[18O]
+  O2(g)           -11.35    -14.24   -2.89  O2
+  O[18O](g)       -14.05    -16.94   -2.89  O[18O]
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -6601,12 +6597,6 @@ Beginning of batch-reaction calculations.
 
 Reaction step 1.
 
-WARNING: Maximum iterations exceeded, 100
-
-WARNING: Numerical method failed with this set of convergence parameters.
-
-WARNING: Trying reduced tolerance 1e-16 ...
-
 Using solution 1.	Solution after simulation 30.
 Using solid solution assemblage 1.	With [14C]
 Using reaction 1.	
@@ -6653,34 +6643,35 @@ Calcite                                     5.00e-04
                       Ca[13C]O2[18O](s)     3.38e-08     3.38e-08     6.76e-05
                       Ca[13C]O[18O]2(s)     6.94e-11     6.94e-11     1.39e-07
                        Ca[13C][18O]3(s)     4.75e-14     4.75e-14     9.50e-11
-                           Ca[14C]O3(s)     7.18e-17     7.18e-17     1.44e-13
-                      Ca[14C]O2[18O](s)     4.42e-19     4.42e-19     8.85e-16
-                      Ca[14C]O[18O]2(s)     9.08e-22     9.08e-22     1.82e-18
-                       Ca[14C][18O]3(s)     1.01e-27     1.01e-29     2.02e-24
+                           Ca[14C]O3(s)     7.17e-17     7.17e-17     1.43e-13
+                      Ca[14C]O2[18O](s)     4.42e-19     4.42e-19     8.83e-16
+                      Ca[14C]O[18O]2(s)     9.06e-22     9.06e-22     1.81e-18
+                       Ca[14C][18O]3(s)     6.20e-25     6.19e-25     1.24e-21
 
 --------------------------------Isotope Ratios---------------------------------
 
             Isotope Ratio	       Ratio	    Input Units
 
      R(18O)              	 1.99519e-03	        -4.9929  permil    
-     R(13C)              	 1.11357e-02	        -3.9825  permil    
-     R(14C)              	 1.45155e-13	         12.344  pmc       
+     R(13C)              	 1.11357e-02	        -3.9806  permil    
+     R(14C)              	 1.44907e-13	         12.323  pmc       
      R(18O) H2O(l)       	 1.99519e-03	        -4.9944  permil    
      R(18O) OH-          	 1.92122e-03	        -41.882  permil    
      R(18O) H3O+         	 2.04132e-03	         18.013  permil    
-     R(18O) O2(aq)       	 1.99519e-03	        -4.9944  permil    
-     R(13C) CO2(aq)      	 1.10560e-02	        -11.111  permil    
-     R(14C) CO2(aq)      	 1.43083e-13	         12.168  pmc       
+     R(13C) CO2(aq)      	 1.10560e-02	        -11.109  permil    
+     R(14C) CO2(aq)      	 1.42838e-13	         12.147  pmc       
      R(18O) CO2(aq)      	 2.07915e-03	         36.879  permil    
      R(18O) HCO3-        	 1.99519e-03	        -4.9944  permil    
-     R(13C) HCO3-        	 1.11522e-02	        -2.5074  permil    
-     R(14C) HCO3-        	 1.45584e-13	         12.381  pmc       
+     R(13C) HCO3-        	 1.11522e-02	        -2.5055  permil    
+     R(14C) HCO3-        	 1.45335e-13	          12.36  pmc       
      R(18O) CO3-2        	 1.99519e-03	        -4.9944  permil    
-     R(13C) CO3-2        	 1.11362e-02	        -3.9389  permil    
-     R(14C) CO3-2        	 1.45166e-13	         12.345  pmc       
+     R(13C) CO3-2        	 1.11362e-02	         -3.937  permil    
+     R(14C) CO3-2        	 1.44918e-13	         12.324  pmc       
+     R(13C) CH4(aq)      	 1.10560e-02	        -11.109  permil    
+     R(14C) CH4(aq)      	 1.42838e-13	         12.147  pmc       
      R(18O) Calcite      	 2.05263e-03	         23.652  permil    
-     R(13C) Calcite      	 1.11743e-02	       -0.53171  permil    
-     R(14C) Calcite      	 1.46161e-13	          12.43  pmc       
+     R(13C) Calcite      	 1.11743e-02	       -0.52978  permil    
+     R(14C) Calcite      	 1.45911e-13	         12.409  pmc       
 
 --------------------------------Isotope Alphas---------------------------------
 
@@ -6690,14 +6681,15 @@ Calcite                                     5.00e-04
 
 Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
 Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
-Alpha 18O O2(aq)/H2O(l)                           1   -2.2791e-09             0
 Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1   -8.8818e-13             0
+Alpha 18O HCO3-/H2O(l)                            1   -1.7764e-12             0
 Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
 Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1   -1.7167e-09             0
+Alpha 18O CO3-2/H2O(l)                            1   -1.7228e-09             0
 Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
 Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
+Alpha 13C CH4(aq)/CO2(aq)                         1    6.4393e-12             0
+Alpha 14C CH4(aq)/CO2(aq)                         1   -6.2172e-12             0
 Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
 Alpha 13C Calcite/CO2(aq)                    1.0107        10.641        10.641
 Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
@@ -6709,41 +6701,41 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 	C                 5.840e-03   5.823e-03
 	Ca                2.451e-03   2.444e-03
 	[13C]             6.503e-05   6.484e-05
-	[14C]             8.477e-16   8.452e-16
+	[14C]             8.462e-16   8.438e-16
 	[18O]             1.109e-01   1.106e-01
 
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.989      Charge balance
-                                       pe  =  11.229      Adjusted to redox equilibrium
+                                       pe  =  -1.294      Adjusted to redox equilibrium
                         Activity of water  =   0.998
                  Ionic strength (mol/kgw)  =   7.138e-03
                        Mass of water (kg)  =   9.971e-01
                  Total alkalinity (eq/kg)  =   4.902e-03
                        Total CO2 (mol/kg)  =   5.840e-03
-                         Temperature (�C)  =  25.00
-                  Electrical balance (eq)  =   3.535e-13
+                         Temperature (°C)  =  25.00
+                  Electrical balance (eq)  =   1.843e-13
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
-                               Iterations  =  42 (143 overall)
+                               Iterations  =  77
                                   Total H  = 1.110126e+02
                                   Total O  = 5.540996e+01
 
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm�/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
    H3O+            1.111e-07   1.027e-07    -6.954    -6.989    -0.034      0.00
    OH-             1.063e-07   9.713e-08    -6.973    -7.013    -0.039     (0)  
    H2O             5.556e+01   9.980e-01     1.745    -0.001     0.000     18.07
-C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -124.341  -124.341     0.001     (0)  
+C(-4)         6.922e-25
+   CH4             6.922e-25   6.933e-25   -24.160   -24.159     0.001     (0)  
 C(4)          5.840e-03
    HCO3-           4.704e-03   4.303e-03    -2.328    -2.366    -0.039     (0)  
    CO2             9.958e-04   9.975e-04    -3.002    -3.001     0.001     (0)  
    CaHCO3+         9.932e-05   9.111e-05    -4.003    -4.040    -0.037     (0)  
-   HCO[18O]O-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    HCO2[18O]-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
+   HCO[18O]O-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    HC[18O]O2-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    CaCO3           5.461e-06   5.470e-06    -5.263    -5.262     0.001     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
@@ -6752,9 +6744,9 @@ C(4)          5.840e-03
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-   HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HCO[18O]2-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HC[18O]2O-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
+   HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    CO2[18O]-2      1.677e-08   1.175e-08    -7.776    -7.930    -0.155     (0)  
 Ca            2.451e-03
    Ca+2            2.345e-03   1.659e-03    -2.630    -2.780    -0.150     (0)  
@@ -6762,23 +6754,23 @@ Ca            2.451e-03
    CaCO3           5.461e-06   5.470e-06    -5.263    -5.262     0.001     (0)  
    CaH[13C]O3+     1.108e-06   1.016e-06    -5.956    -5.993    -0.037     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    Ca[13C]O3       6.081e-08   6.091e-08    -7.216    -7.215     0.001     (0)  
    CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-H(0)          5.217e-40
-   H2              2.608e-40   2.613e-40   -39.584   -39.583     0.001     (0)  
-O(0)          1.219e-13
-   O2              6.073e-14   6.083e-14   -13.217   -13.216     0.001     (0)  
-   O[18O]          2.423e-16   2.427e-16   -15.616   -15.615     0.001     (0)  
-[13C](-4)     0.000e+00
-   [13C]H4         0.000e+00   0.000e+00  -126.298  -126.297     0.001     (0)  
+H(0)          5.792e-15
+   H2              2.896e-15   2.901e-15   -14.538   -14.537     0.001     (0)  
+O(0)          0.000e+00
+   O2              0.000e+00   0.000e+00   -63.307   -63.307     0.001     (0)  
+   O[18O]          0.000e+00   0.000e+00   -65.706   -65.706     0.001     (0)  
+[13C](-4)     7.653e-27
+   [13C]H4         7.653e-27   7.665e-27   -26.116   -26.115     0.001     (0)  
 [13C](4)      6.503e-05
    H[13C]O3-       5.245e-05   4.799e-05    -4.280    -4.319    -0.039     (0)  
    [13C]O2         1.101e-05   1.103e-05    -4.958    -4.958     0.001     (0)  
    CaH[13C]O3+     1.108e-06   1.016e-06    -5.956    -5.993    -0.037     (0)  
-   H[13C]O[18O]O-   1.047e-07   9.575e-08    -6.980    -7.019    -0.039     (0)  
    H[13C]O2[18O]-   1.047e-07   9.575e-08    -6.980    -7.019    -0.039     (0)  
+   H[13C]O[18O]O-   1.047e-07   9.575e-08    -6.980    -7.019    -0.039     (0)  
    H[13C][18O]O2-   1.047e-07   9.575e-08    -6.980    -7.019    -0.039     (0)  
    Ca[13C]O3       6.081e-08   6.091e-08    -7.216    -7.215     0.001     (0)  
    [13C]O[18O]     4.578e-08   4.586e-08    -7.339    -7.339     0.001     (0)  
@@ -6787,56 +6779,56 @@ O(0)          1.219e-13
    CaH[13C]O[18O]O+   2.210e-09   2.027e-09    -8.656    -8.693    -0.037     (0)  
    CaH[13C][18O]O2+   2.210e-09   2.027e-09    -8.656    -8.693    -0.037     (0)  
    Ca[13C]O2[18O]   3.640e-10   3.646e-10    -9.439    -9.438     0.001     (0)  
-   H[13C][18O]O[18O]-   2.088e-10   1.910e-10    -9.680    -9.719    -0.039     (0)  
-   H[13C][18O]2O-   2.088e-10   1.910e-10    -9.680    -9.719    -0.039     (0)  
    H[13C]O[18O]2-   2.088e-10   1.910e-10    -9.680    -9.719    -0.039     (0)  
+   H[13C][18O]2O-   2.088e-10   1.910e-10    -9.680    -9.719    -0.039     (0)  
+   H[13C][18O]O[18O]-   2.088e-10   1.910e-10    -9.680    -9.719    -0.039     (0)  
    [13C]O2[18O]-2   1.867e-10   1.308e-10    -9.729    -9.883    -0.155     (0)  
-[14C](-4)     0.000e+00
-   [14C]H4         0.000e+00   0.000e+00  -137.186  -137.185     0.001     (0)  
-[14C](4)      8.477e-16
-   H[14C]O3-       6.848e-16   6.265e-16   -15.164   -15.203    -0.039     (0)  
-   [14C]O2         1.425e-16   1.427e-16   -15.846   -15.846     0.001     (0)  
-   CaH[14C]O3+     1.446e-17   1.326e-17   -16.840   -16.877    -0.037     (0)  
-   H[14C][18O]O2-   1.366e-18   1.250e-18   -17.864   -17.903    -0.039     (0)  
-   H[14C]O[18O]O-   1.366e-18   1.250e-18   -17.864   -17.903    -0.039     (0)  
-   H[14C]O2[18O]-   1.366e-18   1.250e-18   -17.864   -17.903    -0.039     (0)  
-   Ca[14C]O3       7.927e-19   7.940e-19   -18.101   -18.100     0.001     (0)  
-   [14C]O[18O]     5.925e-19   5.935e-19   -18.227   -18.227     0.001     (0)  
-   [14C]O3-2       4.066e-19   2.849e-19   -18.391   -18.545    -0.155     (0)  
-   CaH[14C]O2[18O]+   2.885e-20   2.647e-20   -19.540   -19.577    -0.037     (0)  
-   CaH[14C][18O]O2+   2.885e-20   2.647e-20   -19.540   -19.577    -0.037     (0)  
-   CaH[14C]O[18O]O+   2.885e-20   2.647e-20   -19.540   -19.577    -0.037     (0)  
-   Ca[14C]O2[18O]   4.745e-21   4.753e-21   -20.324   -20.323     0.001     (0)  
-   H[14C][18O]2O-   2.726e-21   2.494e-21   -20.564   -20.603    -0.039     (0)  
-   H[14C][18O]O[18O]-   2.726e-21   2.494e-21   -20.564   -20.603    -0.039     (0)  
-   H[14C]O[18O]2-   2.726e-21   2.494e-21   -20.564   -20.603    -0.039     (0)  
-   [14C]O2[18O]-2   2.434e-21   1.705e-21   -20.614   -20.768    -0.155     (0)  
+[14C](-4)     9.887e-38
+   [14C]H4         9.887e-38   9.903e-38   -37.005   -37.004     0.001     (0)  
+[14C](4)      8.462e-16
+   H[14C]O3-       6.836e-16   6.254e-16   -15.165   -15.204    -0.039     (0)  
+   [14C]O2         1.422e-16   1.425e-16   -15.847   -15.846     0.001     (0)  
+   CaH[14C]O3+     1.444e-17   1.324e-17   -16.841   -16.878    -0.037     (0)  
+   H[14C]O2[18O]-   1.364e-18   1.248e-18   -17.865   -17.904    -0.039     (0)  
+   H[14C]O[18O]O-   1.364e-18   1.248e-18   -17.865   -17.904    -0.039     (0)  
+   H[14C][18O]O2-   1.364e-18   1.248e-18   -17.865   -17.904    -0.039     (0)  
+   Ca[14C]O3       7.913e-19   7.926e-19   -18.102   -18.101     0.001     (0)  
+   [14C]O[18O]     5.915e-19   5.925e-19   -18.228   -18.227     0.001     (0)  
+   [14C]O3-2       4.059e-19   2.844e-19   -18.392   -18.546    -0.155     (0)  
+   CaH[14C]O2[18O]+   2.880e-20   2.642e-20   -19.541   -19.578    -0.037     (0)  
+   CaH[14C]O[18O]O+   2.880e-20   2.642e-20   -19.541   -19.578    -0.037     (0)  
+   CaH[14C][18O]O2+   2.880e-20   2.642e-20   -19.541   -19.578    -0.037     (0)  
+   Ca[14C]O2[18O]   4.737e-21   4.744e-21   -20.325   -20.324     0.001     (0)  
+   H[14C]O[18O]2-   2.721e-21   2.490e-21   -20.565   -20.604    -0.039     (0)  
+   H[14C][18O]2O-   2.721e-21   2.490e-21   -20.565   -20.604    -0.039     (0)  
+   H[14C][18O]O[18O]-   2.721e-21   2.490e-21   -20.565   -20.604    -0.039     (0)  
+   [14C]O2[18O]-2   2.430e-21   1.702e-21   -20.614   -20.769    -0.155     (0)  
 [18O](-2)     1.109e-01
    H2[18O]         1.108e-01   1.991e-03    -0.955    -2.701    -1.746     (0)  
    HCO2[18O]-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
-   HC[18O]O2-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    HCO[18O]O-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
+   HC[18O]O2-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-[18O](0)      2.428e-16
-   O[18O]          2.423e-16   2.427e-16   -15.616   -15.615     0.001     (0)  
-   [18O]2          2.417e-19   2.421e-19   -18.617   -18.616     0.001     (0)  
+[18O](0)      0.000e+00
+   O[18O]          0.000e+00   0.000e+00   -65.706   -65.706     0.001     (0)  
+   [18O]2          0.000e+00   0.000e+00   -68.708   -68.707     0.001     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
   [13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
-  [13C]H4(g)     -123.44   -126.30   -2.86  [13C]H4
+  [13C]H4(g)      -23.26    -26.12   -2.86  [13C]H4
   [13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
   [13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
   [14C][18O]2(g)  -19.74    -21.25   -1.50  [14C][18O]2
-  [14C]H4(g)     -134.33   -137.19   -2.86  [14C]H4
+  [14C]H4(g)      -34.14    -37.00   -2.86  [14C]H4
   [14C]O2(g)      -14.38    -15.85   -1.47  [14C]O2
   [14C]O[18O](g)  -16.76    -18.55   -1.79  [14C]O[18O]
-  [18O]2(g)       -16.33    -18.62   -2.29  [18O]2
+  [18O]2(g)       -66.42    -68.71   -2.29  [18O]2
   C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
   Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
   Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
@@ -6850,14 +6842,14 @@ O(0)          1.219e-13
   CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
   CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
   Calcite          -0.01     -8.49   -8.48  CaCO3
-  CH4(g)         -121.48   -124.34   -2.86  CH4
+  CH4(g)          -21.30    -24.16   -2.86  CH4
   CO2(g)           -1.53     -3.00   -1.47  CO2
   CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-  H2(g)           -36.43    -39.58   -3.15  H2
+  H2(g)           -11.39    -14.54   -3.15  H2
   H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
   H2O(g)           -1.51     -0.00    1.51  H2O
-  O2(g)           -10.32    -13.22   -2.89  O2
-  O[18O](g)       -13.02    -15.92   -2.89  O[18O]
+  O2(g)           -60.41    -63.31   -2.89  O2
+  O[18O](g)       -63.11    -66.01   -2.89  O[18O]
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -6887,30 +6879,6 @@ WARNING: Numerical method failed with this set of convergence parameters.
 
 WARNING: Trying reduced tolerance 1e-16 ...
 
-WARNING: Maximum iterations exceeded, 200
-
-WARNING: Numerical method failed with this set of convergence parameters.
-
-WARNING: Trying increased tolerance 1e-14 ...
-
-WARNING: Maximum iterations exceeded, 200
-
-WARNING: Numerical method failed with this set of convergence parameters.
-
-WARNING: Trying diagonal scaling ...
-
-WARNING: Maximum iterations exceeded, 200
-
-WARNING: Numerical method failed with this set of convergence parameters.
-
-WARNING: Trying diagonal scaling and reduced tolerance 1e-16 ...
-
-WARNING: Maximum iterations exceeded, 200
-
-WARNING: Numerical method failed with this set of convergence parameters.
-
-WARNING: Trying scaling pure_phase columns 1e-10 ...
-
 Using solution 1.	Solution after simulation 31.
 Using solid solution assemblage 1.	With [14C]
 Using reaction 1.	
@@ -6948,43 +6916,44 @@ Calcite added:             0
 
 Solid solution                Component        Moles  Delta moles   Mole fract
 
-Calcite                                     1.21e-26
-                                Calcite     1.01e-27     1.01e-29     8.33e-02
-                          CaCO2[18O](s)     1.01e-27     1.01e-29     8.33e-02
-                          CaCO[18O]2(s)     1.01e-27     1.01e-29     8.33e-02
-                           CaC[18O]3(s)     1.01e-27     1.01e-29     8.33e-02
-                           Ca[13C]O3(s)     1.01e-27     1.01e-29     8.33e-02
-                      Ca[13C]O2[18O](s)     1.01e-27     1.01e-29     8.33e-02
-                      Ca[13C]O[18O]2(s)     1.01e-27     1.01e-29     8.33e-02
-                       Ca[13C][18O]3(s)     1.01e-27     1.01e-29     8.33e-02
-                           Ca[14C]O3(s)     1.01e-27     1.01e-29     8.33e-02
-                      Ca[14C]O2[18O](s)     1.01e-27     1.01e-29     8.33e-02
-                      Ca[14C]O[18O]2(s)     1.01e-27     1.01e-29     8.33e-02
-                       Ca[14C][18O]3(s)     1.01e-27     1.01e-29     8.33e-02
+Calcite                                     5.00e-04
+                                Calcite     4.91e-04     4.91e-04     9.83e-01
+                          CaCO2[18O](s)     3.03e-06     3.03e-06     6.05e-03
+                          CaCO[18O]2(s)     6.21e-09     6.21e-09     1.24e-05
+                           CaC[18O]3(s)     4.25e-12     4.25e-12     8.50e-09
+                           Ca[13C]O3(s)     5.49e-06     5.49e-06     1.10e-02
+                      Ca[13C]O2[18O](s)     3.38e-08     3.38e-08     6.76e-05
+                      Ca[13C]O[18O]2(s)     6.94e-11     6.94e-11     1.39e-07
+                       Ca[13C][18O]3(s)     4.75e-14     4.75e-14     9.50e-11
+                           Ca[14C]O3(s)     6.61e-17     6.61e-17     1.32e-13
+                      Ca[14C]O2[18O](s)     4.07e-19     4.07e-19     8.14e-16
+                      Ca[14C]O[18O]2(s)     8.35e-22     8.35e-22     1.67e-18
+                       Ca[14C][18O]3(s)     5.71e-25     5.70e-25     1.14e-21
 
 --------------------------------Isotope Ratios---------------------------------
 
             Isotope Ratio	       Ratio	    Input Units
 
-     R(18O)              	 1.99519e-03	         -4.992  permil    
-     R(13C)              	 1.11410e-02	        -3.5087  permil    
-     R(14C)              	 1.33793e-13	         11.378  pmc       
-     R(18O) H2O(l)       	 1.99519e-03	        -4.9928  permil    
-     R(18O) OH-          	 1.92122e-03	         -41.88  permil    
-     R(18O) H3O+         	 2.04132e-03	         18.015  permil    
-     R(18O) O2(aq)       	 1.99519e-03	        -4.9928  permil    
-     R(13C) CO2(aq)      	 1.10528e-02	        -11.397  permil    
-     R(14C) CO2(aq)      	 1.31683e-13	         11.199  pmc       
-     R(18O) CO2(aq)      	 2.07915e-03	         36.881  permil    
-     R(18O) HCO3-        	 1.99519e-03	        -4.9928  permil    
-     R(13C) HCO3-        	 1.11489e-02	        -2.7959  permil    
-     R(14C) HCO3-        	 1.33984e-13	         11.394  pmc       
-     R(18O) CO3-2        	 1.99519e-03	        -4.9928  permil    
-     R(13C) CO3-2        	 1.11329e-02	         -4.227  permil    
-     R(14C) CO3-2        	 1.33600e-13	         11.362  pmc       
-     R(18O) Calcite      	 9.99999e-01	      4.977e+05  permil    
-     R(13C) Calcite      	 1.00000e+00	          88444  permil    
-     R(14C) Calcite      	 1.00000e+00	     8.5042e+13  pmc       
+     R(18O)              	 1.99519e-03	        -4.9927  permil    
+     R(13C)              	 1.11380e-02	         -3.777  permil    
+     R(14C)              	 1.33492e-13	         11.352  pmc       
+     R(18O) H2O(l)       	 1.99519e-03	        -4.9943  permil    
+     R(18O) OH-          	 1.92122e-03	        -41.881  permil    
+     R(18O) H3O+         	 2.04132e-03	         18.014  permil    
+     R(13C) CO2(aq)      	 1.10583e-02	        -10.907  permil    
+     R(14C) CO2(aq)      	 1.31587e-13	          11.19  pmc       
+     R(18O) CO2(aq)      	 2.07915e-03	          36.88  permil    
+     R(18O) HCO3-        	 1.99519e-03	        -4.9943  permil    
+     R(13C) HCO3-        	 1.11545e-02	        -2.3016  permil    
+     R(14C) HCO3-        	 1.33887e-13	         11.386  pmc       
+     R(18O) CO3-2        	 1.99519e-03	        -4.9943  permil    
+     R(13C) CO3-2        	 1.11385e-02	        -3.7334  permil    
+     R(14C) CO3-2        	 1.33503e-13	         11.353  pmc       
+     R(13C) CH4(aq)      	 1.10583e-02	        -10.907  permil    
+     R(14C) CH4(aq)      	 1.31587e-13	          11.19  pmc       
+     R(18O) Calcite      	 2.05263e-03	         23.652  permil    
+     R(13C) Calcite      	 1.11766e-02	        -0.3255  permil    
+     R(14C) Calcite      	 1.34417e-13	         11.431  pmc       
 
 --------------------------------Isotope Alphas---------------------------------
 
@@ -6994,180 +6963,175 @@ Calcite                                     1.21e-26
 
 Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
 Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
-Alpha 18O O2(aq)/H2O(l)                           1   -2.2575e-09             0
 Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1    -4.996e-12             0
+Alpha 18O HCO3-/H2O(l)                            1   -4.5519e-12             0
 Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
 Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1   -1.6058e-09             0
+Alpha 18O CO3-2/H2O(l)                            1   -1.5865e-09             0
 Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
 Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
-Alpha 18O Calcite/H2O(l)                     501.21          6217        28.383
-Alpha 13C Calcite/CO2(aq)                    90.475        4505.1        10.641
-Alpha 14C Calcite/CO2(aq)                 7.594e+12         29658        21.282
+Alpha 13C CH4(aq)/CO2(aq)                         1   -7.3275e-12             0
+Alpha 14C CH4(aq)/CO2(aq)                         1   -7.1054e-12             0
+Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
+Alpha 13C Calcite/CO2(aq)                    1.0107        10.641        10.641
+Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 
 -----------------------------Solution composition------------------------------
 
 	Elements           Molality       Moles
 
-	C                 6.336e-03   6.317e-03
-	Ca                2.953e-03   2.944e-03
-	[13C]             7.059e-05   7.038e-05
-	[14C]             8.477e-16   8.452e-16
+	C                 5.840e-03   5.823e-03
+	Ca                2.451e-03   2.444e-03
+	[13C]             6.505e-05   6.486e-05
+	[14C]             7.796e-16   7.773e-16
 	[18O]             1.109e-01   1.106e-01
 
 ----------------------------Description of solution----------------------------
 
-                                       pH  =   7.346      Charge balance
-                                       pe  =  10.886      Adjusted to redox equilibrium
+                                       pH  =   6.989      Charge balance
+                                       pe  =  -1.706      Adjusted to redox equilibrium
                         Activity of water  =   0.998
-                 Ionic strength (mol/kgw)  =   8.534e-03
+                 Ionic strength (mol/kgw)  =   7.138e-03
                        Mass of water (kg)  =   9.971e-01
-                 Total alkalinity (eq/kg)  =   5.905e-03
-                       Total CO2 (mol/kg)  =   6.336e-03
-                         Temperature (�C)  =  25.00
-                  Electrical balance (eq)  =   3.535e-13
+                 Total alkalinity (eq/kg)  =   4.902e-03
+                       Total CO2 (mol/kg)  =   5.840e-03
+                         Temperature (°C)  =  25.00
+                  Electrical balance (eq)  =   1.843e-13
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
-                               Iterations  =  67 (972 overall)
+                               Iterations  =  86 (187 overall)
                                   Total H  = 1.110126e+02
-                                  Total O  = 5.541146e+01
+                                  Total O  = 5.540996e+01
 
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm�/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
-   OH-             2.438e-07   2.210e-07    -6.613    -6.656    -0.043     (0)  
-   H3O+            4.912e-08   4.511e-08    -7.309    -7.346    -0.037      0.00
+   H3O+            1.111e-07   1.027e-07    -6.954    -6.989    -0.034      0.00
+   OH-             1.063e-07   9.713e-08    -6.973    -7.013    -0.039     (0)  
    H2O             5.556e+01   9.980e-01     1.745    -0.001     0.000     18.07
-C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -124.737  -124.736     0.001     (0)  
-C(4)          6.336e-03
-   HCO3-           5.618e-03   5.102e-03    -2.250    -2.292    -0.042     (0)  
-   CO2             5.187e-04   5.197e-04    -3.285    -3.284     0.001     (0)  
-   CaHCO3+         1.375e-04   1.253e-04    -3.862    -3.902    -0.040     (0)  
-   CaCO3           1.708e-05   1.711e-05    -4.768    -4.767     0.001     (0)  
-   HC[18O]O2-      1.121e-05   1.018e-05    -4.950    -4.992    -0.042     (0)  
-   HCO2[18O]-      1.121e-05   1.018e-05    -4.950    -4.992    -0.042     (0)  
-   HCO[18O]O-      1.121e-05   1.018e-05    -4.950    -4.992    -0.042     (0)  
-   CO3-2           7.783e-06   5.295e-06    -5.109    -5.276    -0.167     (0)  
-   CO[18O]         2.157e-06   2.161e-06    -5.666    -5.665     0.001     (0)  
-   CaHCO2[18O]+    2.744e-07   2.500e-07    -6.562    -6.602    -0.040     (0)  
-   CaHC[18O]O2+    2.744e-07   2.500e-07    -6.562    -6.602    -0.040     (0)  
-   CaHCO[18O]O+    2.744e-07   2.500e-07    -6.562    -6.602    -0.040     (0)  
-   CaCO2[18O]      1.022e-07   1.024e-07    -6.990    -6.990     0.001     (0)  
-   CO2[18O]-2      4.658e-08   3.169e-08    -7.332    -7.499    -0.167     (0)  
-   HC[18O]2O-      2.236e-08   2.031e-08    -7.650    -7.692    -0.042     (0)  
-   HCO[18O]2-      2.236e-08   2.031e-08    -7.650    -7.692    -0.042     (0)  
-   HC[18O]O[18O]-   2.236e-08   2.031e-08    -7.650    -7.692    -0.042     (0)  
-Ca            2.953e-03
-   Ca+2            2.795e-03   1.924e-03    -2.554    -2.716    -0.162     (0)  
-   CaHCO3+         1.375e-04   1.253e-04    -3.862    -3.902    -0.040     (0)  
-   CaCO3           1.708e-05   1.711e-05    -4.768    -4.767     0.001     (0)  
-   CaH[13C]O3+     1.533e-06   1.397e-06    -5.814    -5.855    -0.040     (0)  
-   CaHCO2[18O]+    2.744e-07   2.500e-07    -6.562    -6.602    -0.040     (0)  
-   CaHC[18O]O2+    2.744e-07   2.500e-07    -6.562    -6.602    -0.040     (0)  
-   CaHCO[18O]O+    2.744e-07   2.500e-07    -6.562    -6.602    -0.040     (0)  
-   Ca[13C]O3       1.901e-07   1.905e-07    -6.721    -6.720     0.001     (0)  
-   CaCO2[18O]      1.022e-07   1.024e-07    -6.990    -6.990     0.001     (0)  
-   CaH[13C]O[18O]O+   3.059e-09   2.787e-09    -8.514    -8.555    -0.040     (0)  
-   CaH[13C]O2[18O]+   3.059e-09   2.787e-09    -8.514    -8.555    -0.040     (0)  
-   CaH[13C][18O]O2+   3.059e-09   2.787e-09    -8.514    -8.555    -0.040     (0)  
-H(0)          4.889e-40
-   H2              2.445e-40   2.449e-40   -39.612   -39.611     0.001     (0)  
-O(0)          1.387e-13
-   O2              6.906e-14   6.920e-14   -13.161   -13.160     0.001     (0)  
-   O[18O]          2.756e-16   2.761e-16   -15.560   -15.559     0.001     (0)  
-[13C](-4)     0.000e+00
-   [13C]H4         0.000e+00   0.000e+00  -126.693  -126.692     0.001     (0)  
-[13C](4)      7.059e-05
-   H[13C]O3-       6.263e-05   5.688e-05    -4.203    -4.245    -0.042     (0)  
-   [13C]O2         5.733e-06   5.745e-06    -5.242    -5.241     0.001     (0)  
-   CaH[13C]O3+     1.533e-06   1.397e-06    -5.814    -5.855    -0.040     (0)  
-   Ca[13C]O3       1.901e-07   1.905e-07    -6.721    -6.720     0.001     (0)  
-   H[13C][18O]O2-   1.250e-07   1.135e-07    -6.903    -6.945    -0.042     (0)  
-   H[13C]O2[18O]-   1.250e-07   1.135e-07    -6.903    -6.945    -0.042     (0)  
-   H[13C]O[18O]O-   1.250e-07   1.135e-07    -6.903    -6.945    -0.042     (0)  
-   [13C]O3-2       8.665e-08   5.894e-08    -7.062    -7.230    -0.167     (0)  
-   [13C]O[18O]     2.384e-08   2.389e-08    -7.623    -7.622     0.001     (0)  
-   CaH[13C]O2[18O]+   3.059e-09   2.787e-09    -8.514    -8.555    -0.040     (0)  
-   CaH[13C]O[18O]O+   3.059e-09   2.787e-09    -8.514    -8.555    -0.040     (0)  
-   CaH[13C][18O]O2+   3.059e-09   2.787e-09    -8.514    -8.555    -0.040     (0)  
-   Ca[13C]O2[18O]   1.138e-09   1.140e-09    -8.944    -8.943     0.001     (0)  
-   [13C]O2[18O]-2   5.186e-10   3.528e-10    -9.285    -9.452    -0.167     (0)  
-   H[13C]O[18O]2-   2.493e-10   2.264e-10    -9.603    -9.645    -0.042     (0)  
-   H[13C][18O]2O-   2.493e-10   2.264e-10    -9.603    -9.645    -0.042     (0)  
-   H[13C][18O]O[18O]-   2.493e-10   2.264e-10    -9.603    -9.645    -0.042     (0)  
-[14C](-4)     0.000e+00
-   [14C]H4         0.000e+00   0.000e+00  -137.617  -137.616     0.001     (0)  
-[14C](4)      8.477e-16
-   H[14C]O3-       7.527e-16   6.836e-16   -15.123   -15.165    -0.042     (0)  
-   [14C]O2         6.831e-17   6.844e-17   -16.166   -16.165     0.001     (0)  
-   CaH[14C]O3+     1.843e-17   1.679e-17   -16.735   -16.775    -0.040     (0)  
-   Ca[14C]O3       2.282e-18   2.286e-18   -17.642   -17.641     0.001     (0)  
-   H[14C]O2[18O]-   1.502e-18   1.364e-18   -17.823   -17.865    -0.042     (0)  
-   H[14C]O[18O]O-   1.502e-18   1.364e-18   -17.823   -17.865    -0.042     (0)  
-   H[14C][18O]O2-   1.502e-18   1.364e-18   -17.823   -17.865    -0.042     (0)  
-   [14C]O3-2       1.040e-18   7.074e-19   -17.983   -18.150    -0.167     (0)  
-   [14C]O[18O]     2.840e-19   2.846e-19   -18.547   -18.546     0.001     (0)  
-   CaH[14C][18O]O2+   3.676e-20   3.349e-20   -19.435   -19.475    -0.040     (0)  
-   CaH[14C]O[18O]O+   3.676e-20   3.349e-20   -19.435   -19.475    -0.040     (0)  
-   CaH[14C]O2[18O]+   3.676e-20   3.349e-20   -19.435   -19.475    -0.040     (0)  
-   Ca[14C]O2[18O]   1.366e-20   1.369e-20   -19.865   -19.864     0.001     (0)  
-   [14C]O2[18O]-2   6.224e-21   4.234e-21   -20.206   -20.373    -0.167     (0)  
-   H[14C]O[18O]2-   2.996e-21   2.721e-21   -20.523   -20.565    -0.042     (0)  
-   H[14C][18O]O[18O]-   2.996e-21   2.721e-21   -20.523   -20.565    -0.042     (0)  
-   H[14C][18O]2O-   2.996e-21   2.721e-21   -20.523   -20.565    -0.042     (0)  
+C(-4)         1.370e-21
+   CH4             1.370e-21   1.373e-21   -20.863   -20.862     0.001     (0)  
+C(4)          5.840e-03
+   HCO3-           4.704e-03   4.303e-03    -2.328    -2.366    -0.039     (0)  
+   CO2             9.958e-04   9.974e-04    -3.002    -3.001     0.001     (0)  
+   CaHCO3+         9.932e-05   9.111e-05    -4.003    -4.040    -0.037     (0)  
+   HCO2[18O]-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
+   HCO[18O]O-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
+   HC[18O]O2-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
+   CaCO3           5.461e-06   5.470e-06    -5.263    -5.262     0.001     (0)  
+   CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
+   CO3-2           2.801e-06   1.962e-06    -5.553    -5.707    -0.155     (0)  
+   CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
+   HCO[18O]2-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
+   HC[18O]2O-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
+   HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
+   CO2[18O]-2      1.677e-08   1.175e-08    -7.776    -7.930    -0.155     (0)  
+Ca            2.451e-03
+   Ca+2            2.345e-03   1.659e-03    -2.630    -2.780    -0.150     (0)  
+   CaHCO3+         9.932e-05   9.111e-05    -4.003    -4.040    -0.037     (0)  
+   CaCO3           5.461e-06   5.470e-06    -5.263    -5.262     0.001     (0)  
+   CaH[13C]O3+     1.108e-06   1.016e-06    -5.955    -5.993    -0.037     (0)  
+   CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   Ca[13C]O3       6.082e-08   6.092e-08    -7.216    -7.215     0.001     (0)  
+   CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
+H(0)          3.863e-14
+   H2              1.932e-14   1.935e-14   -13.714   -13.713     0.001     (0)  
+O(0)          0.000e+00
+   O2              0.000e+00   0.000e+00   -64.956   -64.955     0.001     (0)  
+   O[18O]          0.000e+00   0.000e+00   -67.355   -67.354     0.001     (0)  
+[13C](-4)     1.515e-23
+   [13C]H4         1.515e-23   1.518e-23   -22.819   -22.819     0.001     (0)  
+[13C](4)      6.505e-05
+   H[13C]O3-       5.247e-05   4.800e-05    -4.280    -4.319    -0.039     (0)  
+   [13C]O2         1.101e-05   1.103e-05    -4.958    -4.957     0.001     (0)  
+   CaH[13C]O3+     1.108e-06   1.016e-06    -5.955    -5.993    -0.037     (0)  
+   H[13C]O2[18O]-   1.047e-07   9.577e-08    -6.980    -7.019    -0.039     (0)  
+   H[13C]O[18O]O-   1.047e-07   9.577e-08    -6.980    -7.019    -0.039     (0)  
+   H[13C][18O]O2-   1.047e-07   9.577e-08    -6.980    -7.019    -0.039     (0)  
+   Ca[13C]O3       6.082e-08   6.092e-08    -7.216    -7.215     0.001     (0)  
+   [13C]O[18O]     4.579e-08   4.587e-08    -7.339    -7.339     0.001     (0)  
+   [13C]O3-2       3.120e-08   2.186e-08    -7.506    -7.660    -0.155     (0)  
+   CaH[13C]O2[18O]+   2.210e-09   2.028e-09    -8.656    -8.693    -0.037     (0)  
+   CaH[13C]O[18O]O+   2.210e-09   2.028e-09    -8.656    -8.693    -0.037     (0)  
+   CaH[13C][18O]O2+   2.210e-09   2.028e-09    -8.656    -8.693    -0.037     (0)  
+   Ca[13C]O2[18O]   3.641e-10   3.647e-10    -9.439    -9.438     0.001     (0)  
+   H[13C]O[18O]2-   2.089e-10   1.911e-10    -9.680    -9.719    -0.039     (0)  
+   H[13C][18O]2O-   2.089e-10   1.911e-10    -9.680    -9.719    -0.039     (0)  
+   H[13C][18O]O[18O]-   2.089e-10   1.911e-10    -9.680    -9.719    -0.039     (0)  
+   [13C]O2[18O]-2   1.868e-10   1.308e-10    -9.729    -9.883    -0.155     (0)  
+[14C](-4)     1.803e-34
+   [14C]H4         1.803e-34   1.806e-34   -33.744   -33.743     0.001     (0)  
+[14C](4)      7.796e-16
+   H[14C]O3-       6.297e-16   5.761e-16   -15.201   -15.239    -0.039     (0)  
+   [14C]O2         1.310e-16   1.313e-16   -15.883   -15.882     0.001     (0)  
+   CaH[14C]O3+     1.330e-17   1.220e-17   -16.876   -16.914    -0.037     (0)  
+   H[14C]O2[18O]-   1.256e-18   1.149e-18   -17.901   -17.939    -0.039     (0)  
+   H[14C]O[18O]O-   1.256e-18   1.149e-18   -17.901   -17.939    -0.039     (0)  
+   H[14C][18O]O2-   1.256e-18   1.149e-18   -17.901   -17.939    -0.039     (0)  
+   Ca[14C]O3       7.290e-19   7.302e-19   -18.137   -18.137     0.001     (0)  
+   [14C]O[18O]     5.449e-19   5.458e-19   -18.264   -18.263     0.001     (0)  
+   [14C]O3-2       3.740e-19   2.620e-19   -18.427   -18.582    -0.155     (0)  
+   CaH[14C]O2[18O]+   2.653e-20   2.434e-20   -19.576   -19.614    -0.037     (0)  
+   CaH[14C]O[18O]O+   2.653e-20   2.434e-20   -19.576   -19.614    -0.037     (0)  
+   CaH[14C][18O]O2+   2.653e-20   2.434e-20   -19.576   -19.614    -0.037     (0)  
+   Ca[14C]O2[18O]   4.364e-21   4.371e-21   -20.360   -20.359     0.001     (0)  
+   H[14C]O[18O]2-   2.507e-21   2.293e-21   -20.601   -20.640    -0.039     (0)  
+   H[14C][18O]2O-   2.507e-21   2.293e-21   -20.601   -20.640    -0.039     (0)  
+   H[14C][18O]O[18O]-   2.507e-21   2.293e-21   -20.601   -20.640    -0.039     (0)  
+   [14C]O2[18O]-2   2.238e-21   1.568e-21   -20.650   -20.805    -0.155     (0)  
 [18O](-2)     1.109e-01
    H2[18O]         1.108e-01   1.991e-03    -0.955    -2.701    -1.746     (0)  
-   HC[18O]O2-      1.121e-05   1.018e-05    -4.950    -4.992    -0.042     (0)  
-   HCO[18O]O-      1.121e-05   1.018e-05    -4.950    -4.992    -0.042     (0)  
-   HCO2[18O]-      1.121e-05   1.018e-05    -4.950    -4.992    -0.042     (0)  
-   CO[18O]         2.157e-06   2.161e-06    -5.666    -5.665     0.001     (0)  
-   CaHCO2[18O]+    2.744e-07   2.500e-07    -6.562    -6.602    -0.040     (0)  
-   CaHC[18O]O2+    2.744e-07   2.500e-07    -6.562    -6.602    -0.040     (0)  
-   CaHCO[18O]O+    2.744e-07   2.500e-07    -6.562    -6.602    -0.040     (0)  
-   H[13C]O2[18O]-   1.250e-07   1.135e-07    -6.903    -6.945    -0.042     (0)  
-   H[13C][18O]O2-   1.250e-07   1.135e-07    -6.903    -6.945    -0.042     (0)  
-   H[13C]O[18O]O-   1.250e-07   1.135e-07    -6.903    -6.945    -0.042     (0)  
-[18O](0)      2.761e-16
-   O[18O]          2.756e-16   2.761e-16   -15.560   -15.559     0.001     (0)  
-   [18O]2          2.749e-19   2.755e-19   -18.561   -18.560     0.001     (0)  
+   HCO2[18O]-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
+   HCO[18O]O-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
+   HC[18O]O2-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
+   CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
+   CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+[18O](0)      0.000e+00
+   O[18O]          0.000e+00   0.000e+00   -67.355   -67.354     0.001     (0)  
+   [18O]2          0.000e+00   0.000e+00   -70.356   -70.355     0.001     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
-  [13C][18O]2(g)   -9.14    -10.64   -1.50  [13C][18O]2
-  [13C]H4(g)     -123.83   -126.69   -2.86  [13C]H4
-  [13C]O2(g)       -3.77     -5.24   -1.47  [13C]O2
-  [13C]O[18O](g)   -6.15     -7.94   -1.79  [13C]O[18O]
-  [14C][18O]2(g)  -20.06    -21.56   -1.50  [14C][18O]2
-  [14C]H4(g)     -134.76   -137.62   -2.86  [14C]H4
-  [14C]O2(g)      -14.70    -16.16   -1.47  [14C]O2
-  [14C]O[18O](g)  -17.08    -18.86   -1.79  [14C]O[18O]
-  [18O]2(g)       -16.27    -18.56   -2.29  [18O]2
-  C[18O]2(g)       -7.18     -8.68   -1.50  C[18O]2
-  Ca[13C][18O]3(s)  -9.53     -1.37    8.16  Ca[13C][18O]3
-  Ca[13C]O2[18O](s)  -3.67      4.03    7.71  Ca[13C]O2[18O]
-  Ca[13C]O3(s)     -1.46      6.73    8.20  Ca[13C]O3
-  Ca[13C]O[18O]2(s)  -6.36      1.33    7.69  Ca[13C]O[18O]2
-  Ca[14C][18O]3(s) -20.45    -12.29    8.15  Ca[14C][18O]3
-  Ca[14C]O2[18O](s) -14.59     -6.89    7.70  Ca[14C]O2[18O]
-  Ca[14C]O3(s)    -12.38     -4.19    8.19  Ca[14C]O3
-  Ca[14C]O[18O]2(s) -17.28     -9.59    7.69  Ca[14C]O[18O]2
-  CaC[18O]3(s)     -7.58      0.59    8.16  CaC[18O]3
-  CaCO2[18O](s)    -1.72      5.99    7.71  CaCO2[18O]
-  CaCO[18O]2(s)    -4.41      3.29    7.70  CaCO[18O]2
-  Calcite           0.49     -7.99   -8.48  CaCO3
-  CH4(g)         -121.88   -124.74   -2.86  CH4
-  CO2(g)           -1.82     -3.28   -1.47  CO2
-  CO[18O](g)       -4.20     -5.98   -1.79  CO[18O]
-  H2(g)           -36.46    -39.61   -3.15  H2
+  [13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
+  [13C]H4(g)      -19.96    -22.82   -2.86  [13C]H4
+  [13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
+  [13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
+  [14C][18O]2(g)  -19.78    -21.28   -1.50  [14C][18O]2
+  [14C]H4(g)      -30.88    -33.74   -2.86  [14C]H4
+  [14C]O2(g)      -14.41    -15.88   -1.47  [14C]O2
+  [14C]O[18O](g)  -16.79    -18.58   -1.79  [14C]O[18O]
+  [18O]2(g)       -68.06    -70.36   -2.29  [18O]2
+  C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
+  Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
+  Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
+  Ca[13C]O3(s)     -1.96      6.24    8.20  Ca[13C]O3
+  Ca[13C]O[18O]2(s)  -6.86      0.84    7.69  Ca[13C]O[18O]2
+  Ca[14C][18O]3(s) -20.94    -12.79    8.15  Ca[14C][18O]3
+  Ca[14C]O2[18O](s) -15.09     -7.39    7.70  Ca[14C]O2[18O]
+  Ca[14C]O3(s)    -12.88     -4.69    8.19  Ca[14C]O3
+  Ca[14C]O[18O]2(s) -17.78    -10.09    7.69  Ca[14C]O[18O]2
+  CaC[18O]3(s)     -8.07      0.09    8.16  CaC[18O]3
+  CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
+  CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
+  Calcite          -0.01     -8.49   -8.48  CaCO3
+  CH4(g)          -18.00    -20.86   -2.86  CH4
+  CO2(g)           -1.53     -3.00   -1.47  CO2
+  CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
+  H2(g)           -10.56    -13.71   -3.15  H2
   H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
   H2O(g)           -1.51     -0.00    1.51  H2O
-  O2(g)           -10.27    -13.16   -2.89  O2
-  O[18O](g)       -12.97    -15.86   -2.89  O[18O]
+  O2(g)           -62.06    -64.96   -2.89  O2
+  O[18O](g)       -64.76    -67.66   -2.89  O[18O]
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -7191,30 +7155,6 @@ Beginning of batch-reaction calculations.
 
 Reaction step 1.
 
-WARNING: Maximum iterations exceeded, 100
-
-WARNING: Numerical method failed with this set of convergence parameters.
-
-WARNING: Trying reduced tolerance 1e-16 ...
-
-WARNING: Maximum iterations exceeded, 200
-
-WARNING: Numerical method failed with this set of convergence parameters.
-
-WARNING: Trying increased tolerance 1e-14 ...
-
-WARNING: Maximum iterations exceeded, 200
-
-WARNING: Numerical method failed with this set of convergence parameters.
-
-WARNING: Trying diagonal scaling ...
-
-WARNING: Maximum iterations exceeded, 200
-
-WARNING: Numerical method failed with this set of convergence parameters.
-
-WARNING: Trying diagonal scaling and reduced tolerance 1e-16 ...
-
 Using solution 1.	Solution after simulation 32.
 Using solid solution assemblage 1.	With [14C]
 Using reaction 1.	
@@ -7252,43 +7192,44 @@ Calcite added:             0
 
 Solid solution                Component        Moles  Delta moles   Mole fract
 
-Calcite                                     1.00e-03
-                                Calcite     9.83e-04     9.83e-04     9.83e-01
-                          CaCO2[18O](s)     6.05e-06     6.05e-06     6.05e-03
-                          CaCO[18O]2(s)     1.24e-08     1.24e-08     1.24e-05
-                           CaC[18O]3(s)     8.50e-12     8.50e-12     8.50e-09
-                           Ca[13C]O3(s)     1.10e-05     1.10e-05     1.10e-02
-                      Ca[13C]O2[18O](s)     6.77e-08     6.77e-08     6.77e-05
-                      Ca[13C]O[18O]2(s)     1.39e-10     1.39e-10     1.39e-07
-                       Ca[13C][18O]3(s)     9.50e-14     9.50e-14     9.50e-11
-                           Ca[14C]O3(s)     1.23e-16     1.23e-16     1.23e-13
-                      Ca[14C]O2[18O](s)     7.55e-19     7.55e-19     7.55e-16
-                      Ca[14C]O[18O]2(s)     1.55e-21     1.55e-21     1.55e-18
-                       Ca[14C][18O]3(s)     1.00e-27     0.00e+00     1.00e-24
+Calcite                                     5.00e-04
+                                Calcite     4.91e-04     4.91e-04     9.83e-01
+                          CaCO2[18O](s)     3.03e-06     3.03e-06     6.05e-03
+                          CaCO[18O]2(s)     6.21e-09     6.21e-09     1.24e-05
+                           CaC[18O]3(s)     4.25e-12     4.25e-12     8.50e-09
+                           Ca[13C]O3(s)     5.49e-06     5.49e-06     1.10e-02
+                      Ca[13C]O2[18O](s)     3.38e-08     3.38e-08     6.77e-05
+                      Ca[13C]O[18O]2(s)     6.94e-11     6.94e-11     1.39e-07
+                       Ca[13C][18O]3(s)     4.75e-14     4.75e-14     9.50e-11
+                           Ca[14C]O3(s)     6.09e-17     6.09e-17     1.22e-13
+                      Ca[14C]O2[18O](s)     3.75e-19     3.75e-19     7.49e-16
+                      Ca[14C]O[18O]2(s)     7.69e-22     7.69e-22     1.54e-18
+                       Ca[14C][18O]3(s)     5.26e-25     5.25e-25     1.05e-21
 
 --------------------------------Isotope Ratios---------------------------------
 
             Isotope Ratio	       Ratio	    Input Units
 
      R(18O)              	 1.99519e-03	        -4.9926  permil    
-     R(13C)              	 1.11399e-02	        -3.6048  permil    
-     R(14C)              	 1.23957e-13	         10.542  pmc       
+     R(13C)              	 1.11401e-02	        -3.5895  permil    
+     R(14C)              	 1.22977e-13	         10.458  pmc       
      R(18O) H2O(l)       	 1.99519e-03	        -4.9941  permil    
      R(18O) OH-          	 1.92122e-03	        -41.881  permil    
      R(18O) H3O+         	 2.04132e-03	         18.014  permil    
-     R(18O) O2(aq)       	 1.99519e-03	        -4.9941  permil    
-     R(13C) CO2(aq)      	 1.10602e-02	        -10.736  permil    
-     R(14C) CO2(aq)      	 1.22188e-13	         10.391  pmc       
+     R(13C) CO2(aq)      	 1.10603e-02	         -10.72  permil    
+     R(14C) CO2(aq)      	 1.21222e-13	         10.309  pmc       
      R(18O) CO2(aq)      	 2.07915e-03	          36.88  permil    
      R(18O) HCO3-        	 1.99519e-03	        -4.9941  permil    
-     R(13C) HCO3-        	 1.11564e-02	        -2.1291  permil    
-     R(14C) HCO3-        	 1.24323e-13	         10.573  pmc       
+     R(13C) HCO3-        	 1.11566e-02	        -2.1137  permil    
+     R(14C) HCO3-        	 1.23340e-13	         10.489  pmc       
      R(18O) CO3-2        	 1.99519e-03	        -4.9941  permil    
-     R(13C) CO3-2        	 1.11404e-02	        -3.5611  permil    
-     R(14C) CO3-2        	 1.23966e-13	         10.542  pmc       
+     R(13C) CO3-2        	 1.11406e-02	        -3.5458  permil    
+     R(14C) CO3-2        	 1.22986e-13	         10.459  pmc       
+     R(13C) CH4(aq)      	 1.10603e-02	         -10.72  permil    
+     R(14C) CH4(aq)      	 1.21222e-13	         10.309  pmc       
      R(18O) Calcite      	 2.05263e-03	         23.652  permil    
-     R(13C) Calcite      	 1.11785e-02	       -0.15262  permil    
-     R(14C) Calcite      	 1.24816e-13	         10.615  pmc       
+     R(13C) Calcite      	 1.11787e-02	       -0.13726  permil    
+     R(14C) Calcite      	 1.23829e-13	         10.531  pmc       
 
 --------------------------------Isotope Alphas---------------------------------
 
@@ -7298,14 +7239,15 @@ Calcite                                     1.00e-03
 
 Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
 Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
-Alpha 18O O2(aq)/H2O(l)                           1   -2.2373e-09             0
 Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1   -3.6637e-12             0
+Alpha 18O HCO3-/H2O(l)                            1   -3.2196e-12             0
 Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
 Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1   -1.6317e-09             0
+Alpha 18O CO3-2/H2O(l)                            1   -1.7131e-09             0
 Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
 Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
+Alpha 13C CH4(aq)/CO2(aq)                         1   -1.0214e-11             0
+Alpha 14C CH4(aq)/CO2(aq)                         1   -1.8541e-11             0
 Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
 Alpha 13C Calcite/CO2(aq)                    1.0107        10.641        10.641
 Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
@@ -7317,42 +7259,42 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 	C                 5.840e-03   5.823e-03
 	Ca                2.451e-03   2.444e-03
 	[13C]             6.506e-05   6.487e-05
-	[14C]             7.239e-16   7.218e-16
+	[14C]             7.182e-16   7.161e-16
 	[18O]             1.109e-01   1.106e-01
 
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.989      Charge balance
-                                       pe  =  11.244      Adjusted to redox equilibrium
+                                       pe  =  -1.821      Adjusted to redox equilibrium
                         Activity of water  =   0.998
                  Ionic strength (mol/kgw)  =   7.138e-03
                        Mass of water (kg)  =   9.971e-01
                  Total alkalinity (eq/kg)  =   4.902e-03
                        Total CO2 (mol/kg)  =   5.840e-03
-                         Temperature (�C)  =  25.00
-                  Electrical balance (eq)  =   3.535e-13
+                         Temperature (°C)  =  25.00
+                  Electrical balance (eq)  =   1.843e-13
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
-                               Iterations  =  94 (798 overall)
+                               Iterations  =  92
                                   Total H  = 1.110126e+02
                                   Total O  = 5.540996e+01
 
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm�/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
    H3O+            1.111e-07   1.027e-07    -6.954    -6.989    -0.034      0.00
    OH-             1.063e-07   9.713e-08    -6.973    -7.013    -0.039     (0)  
    H2O             5.556e+01   9.980e-01     1.745    -0.001     0.000     18.07
-C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -124.462  -124.461     0.001     (0)  
+C(-4)         1.143e-20
+   CH4             1.143e-20   1.145e-20   -19.942   -19.941     0.001     (0)  
 C(4)          5.840e-03
    HCO3-           4.704e-03   4.303e-03    -2.328    -2.366    -0.039     (0)  
    CO2             9.958e-04   9.974e-04    -3.002    -3.001     0.001     (0)  
    CaHCO3+         9.932e-05   9.111e-05    -4.003    -4.040    -0.037     (0)  
-   HC[18O]O2-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    HCO2[18O]-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    HCO[18O]O-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
+   HC[18O]O2-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    CaCO3           5.461e-06   5.470e-06    -5.263    -5.262     0.001     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CO3-2           2.801e-06   1.962e-06    -5.553    -5.707    -0.155     (0)  
@@ -7360,112 +7302,112 @@ C(4)          5.840e-03
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-   HC[18O]2O-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HCO[18O]2-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
+   HC[18O]2O-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    CO2[18O]-2      1.677e-08   1.175e-08    -7.776    -7.930    -0.155     (0)  
 Ca            2.451e-03
    Ca+2            2.345e-03   1.659e-03    -2.630    -2.780    -0.150     (0)  
    CaHCO3+         9.932e-05   9.111e-05    -4.003    -4.040    -0.037     (0)  
    CaCO3           5.461e-06   5.470e-06    -5.263    -5.262     0.001     (0)  
-   CaH[13C]O3+     1.108e-06   1.016e-06    -5.955    -5.993    -0.037     (0)  
+   CaH[13C]O3+     1.108e-06   1.017e-06    -5.955    -5.993    -0.037     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    Ca[13C]O3       6.083e-08   6.093e-08    -7.216    -7.215     0.001     (0)  
    CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-H(0)          4.868e-40
-   H2              2.434e-40   2.438e-40   -39.614   -39.613     0.001     (0)  
-O(0)          1.400e-13
-   O2              6.973e-14   6.985e-14   -13.157   -13.156     0.001     (0)  
-   O[18O]          2.783e-16   2.787e-16   -15.556   -15.555     0.001     (0)  
-[13C](-4)     0.000e+00
-   [13C]H4         0.000e+00   0.000e+00  -126.418  -126.417     0.001     (0)  
+H(0)          6.566e-14
+   H2              3.283e-14   3.288e-14   -13.484   -13.483     0.001     (0)  
+O(0)          0.000e+00
+   O2              0.000e+00   0.000e+00   -65.416   -65.416     0.001     (0)  
+   O[18O]          0.000e+00   0.000e+00   -67.815   -67.815     0.001     (0)  
+[13C](-4)     1.264e-22
+   [13C]H4         1.264e-22   1.266e-22   -21.898   -21.897     0.001     (0)  
 [13C](4)      6.506e-05
-   H[13C]O3-       5.247e-05   4.801e-05    -4.280    -4.319    -0.039     (0)  
+   H[13C]O3-       5.248e-05   4.801e-05    -4.280    -4.319    -0.039     (0)  
    [13C]O2         1.101e-05   1.103e-05    -4.958    -4.957     0.001     (0)  
-   CaH[13C]O3+     1.108e-06   1.016e-06    -5.955    -5.993    -0.037     (0)  
-   H[13C][18O]O2-   1.047e-07   9.578e-08    -6.980    -7.019    -0.039     (0)  
+   CaH[13C]O3+     1.108e-06   1.017e-06    -5.955    -5.993    -0.037     (0)  
    H[13C]O2[18O]-   1.047e-07   9.578e-08    -6.980    -7.019    -0.039     (0)  
    H[13C]O[18O]O-   1.047e-07   9.578e-08    -6.980    -7.019    -0.039     (0)  
+   H[13C][18O]O2-   1.047e-07   9.578e-08    -6.980    -7.019    -0.039     (0)  
    Ca[13C]O3       6.083e-08   6.093e-08    -7.216    -7.215     0.001     (0)  
    [13C]O[18O]     4.580e-08   4.587e-08    -7.339    -7.338     0.001     (0)  
    [13C]O3-2       3.121e-08   2.186e-08    -7.506    -7.660    -0.155     (0)  
+   CaH[13C]O2[18O]+   2.211e-09   2.028e-09    -8.655    -8.693    -0.037     (0)  
    CaH[13C]O[18O]O+   2.211e-09   2.028e-09    -8.655    -8.693    -0.037     (0)  
    CaH[13C][18O]O2+   2.211e-09   2.028e-09    -8.655    -8.693    -0.037     (0)  
-   CaH[13C]O2[18O]+   2.211e-09   2.028e-09    -8.655    -8.693    -0.037     (0)  
    Ca[13C]O2[18O]   3.641e-10   3.647e-10    -9.439    -9.438     0.001     (0)  
-   H[13C][18O]O[18O]-   2.089e-10   1.911e-10    -9.680    -9.719    -0.039     (0)  
    H[13C]O[18O]2-   2.089e-10   1.911e-10    -9.680    -9.719    -0.039     (0)  
    H[13C][18O]2O-   2.089e-10   1.911e-10    -9.680    -9.719    -0.039     (0)  
+   H[13C][18O]O[18O]-   2.089e-10   1.911e-10    -9.680    -9.719    -0.039     (0)  
    [13C]O2[18O]-2   1.868e-10   1.309e-10    -9.729    -9.883    -0.155     (0)  
-[14C](-4)     0.000e+00
-   [14C]H4         0.000e+00   0.000e+00  -137.375  -137.374     0.001     (0)  
-[14C](4)      7.239e-16
-   H[14C]O3-       5.848e-16   5.350e-16   -15.233   -15.272    -0.039     (0)  
-   [14C]O2         1.217e-16   1.219e-16   -15.915   -15.914     0.001     (0)  
-   CaH[14C]O3+     1.235e-17   1.133e-17   -16.908   -16.946    -0.037     (0)  
-   H[14C][18O]O2-   1.167e-18   1.067e-18   -17.933   -17.972    -0.039     (0)  
-   H[14C]O2[18O]-   1.167e-18   1.067e-18   -17.933   -17.972    -0.039     (0)  
-   H[14C]O[18O]O-   1.167e-18   1.067e-18   -17.933   -17.972    -0.039     (0)  
-   Ca[14C]O3       6.769e-19   6.780e-19   -18.169   -18.169     0.001     (0)  
-   [14C]O[18O]     5.060e-19   5.068e-19   -18.296   -18.295     0.001     (0)  
-   [14C]O3-2       3.473e-19   2.433e-19   -18.459   -18.614    -0.155     (0)  
-   CaH[14C][18O]O2+   2.464e-20   2.260e-20   -19.608   -19.646    -0.037     (0)  
-   CaH[14C]O[18O]O+   2.464e-20   2.260e-20   -19.608   -19.646    -0.037     (0)  
-   CaH[14C]O2[18O]+   2.464e-20   2.260e-20   -19.608   -19.646    -0.037     (0)  
-   Ca[14C]O2[18O]   4.052e-21   4.058e-21   -20.392   -20.392     0.001     (0)  
-   H[14C]O[18O]2-   2.328e-21   2.130e-21   -20.633   -20.672    -0.039     (0)  
-   H[14C][18O]O[18O]-   2.328e-21   2.130e-21   -20.633   -20.672    -0.039     (0)  
-   H[14C][18O]2O-   2.328e-21   2.130e-21   -20.633   -20.672    -0.039     (0)  
-   [14C]O2[18O]-2   2.079e-21   1.456e-21   -20.682   -20.837    -0.155     (0)  
+[14C](-4)     1.386e-33
+   [14C]H4         1.386e-33   1.388e-33   -32.858   -32.858     0.001     (0)  
+[14C](4)      7.182e-16
+   H[14C]O3-       5.801e-16   5.307e-16   -15.236   -15.275    -0.039     (0)  
+   [14C]O2         1.207e-16   1.209e-16   -15.918   -15.918     0.001     (0)  
+   CaH[14C]O3+     1.225e-17   1.124e-17   -16.912   -16.949    -0.037     (0)  
+   H[14C]O2[18O]-   1.157e-18   1.059e-18   -17.936   -17.975    -0.039     (0)  
+   H[14C]O[18O]O-   1.157e-18   1.059e-18   -17.936   -17.975    -0.039     (0)  
+   H[14C][18O]O2-   1.157e-18   1.059e-18   -17.936   -17.975    -0.039     (0)  
+   Ca[14C]O3       6.716e-19   6.727e-19   -18.173   -18.172     0.001     (0)  
+   [14C]O[18O]     5.020e-19   5.028e-19   -18.299   -18.299     0.001     (0)  
+   [14C]O3-2       3.445e-19   2.413e-19   -18.463   -18.617    -0.155     (0)  
+   CaH[14C]O2[18O]+   2.444e-20   2.242e-20   -19.612   -19.649    -0.037     (0)  
+   CaH[14C]O[18O]O+   2.444e-20   2.242e-20   -19.612   -19.649    -0.037     (0)  
+   CaH[14C][18O]O2+   2.444e-20   2.242e-20   -19.612   -19.649    -0.037     (0)  
+   Ca[14C]O2[18O]   4.020e-21   4.026e-21   -20.396   -20.395     0.001     (0)  
+   H[14C]O[18O]2-   2.309e-21   2.113e-21   -20.637   -20.675    -0.039     (0)  
+   H[14C][18O]2O-   2.309e-21   2.113e-21   -20.637   -20.675    -0.039     (0)  
+   H[14C][18O]O[18O]-   2.309e-21   2.113e-21   -20.637   -20.675    -0.039     (0)  
+   [14C]O2[18O]-2   2.062e-21   1.445e-21   -20.686   -20.840    -0.155     (0)  
 [18O](-2)     1.109e-01
    H2[18O]         1.108e-01   1.991e-03    -0.955    -2.701    -1.746     (0)  
-   HC[18O]O2-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    HCO2[18O]-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
+   HCO[18O]O-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
+   HC[18O]O2-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-[18O](0)      2.788e-16
-   O[18O]          2.783e-16   2.787e-16   -15.556   -15.555     0.001     (0)  
-   [18O]2          2.776e-19   2.781e-19   -18.557   -18.556     0.001     (0)  
+[18O](0)      0.000e+00
+   O[18O]          0.000e+00   0.000e+00   -67.815   -67.815     0.001     (0)  
+   [18O]2          0.000e+00   0.000e+00   -70.816   -70.816     0.001     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
   [13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
-  [13C]H4(g)     -123.56   -126.42   -2.86  [13C]H4
+  [13C]H4(g)      -19.04    -21.90   -2.86  [13C]H4
   [13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
   [13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
-  [14C][18O]2(g)  -19.81    -21.31   -1.50  [14C][18O]2
-  [14C]H4(g)     -134.51   -137.37   -2.86  [14C]H4
-  [14C]O2(g)      -14.45    -15.91   -1.47  [14C]O2
-  [14C]O[18O](g)  -16.83    -18.61   -1.79  [14C]O[18O]
-  [18O]2(g)       -16.27    -18.56   -2.29  [18O]2
+  [14C][18O]2(g)  -19.81    -21.32   -1.50  [14C][18O]2
+  [14C]H4(g)      -30.00    -32.86   -2.86  [14C]H4
+  [14C]O2(g)      -14.45    -15.92   -1.47  [14C]O2
+  [14C]O[18O](g)  -16.83    -18.62   -1.79  [14C]O[18O]
+  [18O]2(g)       -68.53    -70.82   -2.29  [18O]2
   C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
   Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
   Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
   Ca[13C]O3(s)     -1.96      6.24    8.20  Ca[13C]O3
   Ca[13C]O[18O]2(s)  -6.86      0.84    7.69  Ca[13C]O[18O]2
-  Ca[14C][18O]3(s) -20.97    -12.82    8.15  Ca[14C][18O]3
-  Ca[14C]O2[18O](s) -15.12     -7.42    7.70  Ca[14C]O2[18O]
+  Ca[14C][18O]3(s) -20.98    -12.82    8.15  Ca[14C][18O]3
+  Ca[14C]O2[18O](s) -15.13     -7.42    7.70  Ca[14C]O2[18O]
   Ca[14C]O3(s)    -12.91     -4.72    8.19  Ca[14C]O3
   Ca[14C]O[18O]2(s) -17.81    -10.12    7.69  Ca[14C]O[18O]2
   CaC[18O]3(s)     -8.07      0.09    8.16  CaC[18O]3
   CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
   CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
   Calcite          -0.01     -8.49   -8.48  CaCO3
-  CH4(g)         -121.60   -124.46   -2.86  CH4
+  CH4(g)          -17.08    -19.94   -2.86  CH4
   CO2(g)           -1.53     -3.00   -1.47  CO2
   CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-  H2(g)           -36.46    -39.61   -3.15  H2
+  H2(g)           -10.33    -13.48   -3.15  H2
   H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
   H2O(g)           -1.51     -0.00    1.51  H2O
-  O2(g)           -10.26    -13.16   -2.89  O2
-  O[18O](g)       -12.96    -15.86   -2.89  O[18O]
+  O2(g)           -62.52    -65.42   -2.89  O2
+  O[18O](g)       -65.22    -68.12   -2.89  O[18O]
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -7541,34 +7483,35 @@ Calcite                                     5.00e-04
                       Ca[13C]O2[18O](s)     3.38e-08     3.38e-08     6.77e-05
                       Ca[13C]O[18O]2(s)     6.95e-11     6.95e-11     1.39e-07
                        Ca[13C][18O]3(s)     4.75e-14     4.75e-14     9.50e-11
-                           Ca[14C]O3(s)     5.65e-17     5.65e-17     1.13e-13
-                      Ca[14C]O2[18O](s)     3.48e-19     3.48e-19     6.96e-16
-                      Ca[14C]O[18O]2(s)     7.14e-22     7.14e-22     1.43e-18
-                       Ca[14C][18O]3(s)     4.89e-25     4.88e-25     9.77e-22
+                           Ca[14C]O3(s)     5.61e-17     5.61e-17     1.12e-13
+                      Ca[14C]O2[18O](s)     3.45e-19     3.45e-19     6.90e-16
+                      Ca[14C]O[18O]2(s)     7.09e-22     7.09e-22     1.42e-18
+                       Ca[14C][18O]3(s)     4.85e-25     4.84e-25     9.70e-22
 
 --------------------------------Isotope Ratios---------------------------------
 
             Isotope Ratio	       Ratio	    Input Units
 
      R(18O)              	 1.99519e-03	        -4.9925  permil    
-     R(13C)              	 1.11418e-02	        -3.4307  permil    
-     R(14C)              	 1.14193e-13	         9.7112  pmc       
+     R(13C)              	 1.11420e-02	        -3.4166  permil    
+     R(14C)              	 1.13290e-13	         9.6344  pmc       
      R(18O) H2O(l)       	 1.99519e-03	         -4.994  permil    
      R(18O) OH-          	 1.92122e-03	        -41.881  permil    
      R(18O) H3O+         	 2.04132e-03	         18.014  permil    
-     R(18O) O2(aq)       	 1.99519e-03	         -4.994  permil    
-     R(13C) CO2(aq)      	 1.10621e-02	        -10.563  permil    
-     R(14C) CO2(aq)      	 1.12563e-13	         9.5726  pmc       
+     R(13C) CO2(aq)      	 1.10623e-02	        -10.549  permil    
+     R(14C) CO2(aq)      	 1.11673e-13	         9.4969  pmc       
      R(18O) CO2(aq)      	 2.07915e-03	          36.88  permil    
      R(18O) HCO3-        	 1.99519e-03	         -4.994  permil    
-     R(13C) HCO3-        	 1.11583e-02	        -1.9547  permil    
-     R(14C) HCO3-        	 1.14530e-13	         9.7399  pmc       
+     R(13C) HCO3-        	 1.11585e-02	        -1.9406  permil    
+     R(14C) HCO3-        	 1.13625e-13	         9.6629  pmc       
      R(18O) CO3-2        	 1.99519e-03	         -4.994  permil    
-     R(13C) CO3-2        	 1.11423e-02	         -3.387  permil    
-     R(14C) CO3-2        	 1.14202e-13	         9.7119  pmc       
+     R(13C) CO3-2        	 1.11425e-02	        -3.3729  permil    
+     R(14C) CO3-2        	 1.13299e-13	         9.6352  pmc       
+     R(13C) CH4(aq)      	 1.10623e-02	        -10.549  permil    
+     R(14C) CH4(aq)      	 1.11673e-13	         9.4969  pmc       
      R(18O) Calcite      	 2.05263e-03	         23.652  permil    
-     R(13C) Calcite      	 1.11804e-02	       0.022049  permil    
-     R(14C) Calcite      	 1.14984e-13	         9.7785  pmc       
+     R(13C) Calcite      	 1.11806e-02	       0.036198  permil    
+     R(14C) Calcite      	 1.14075e-13	         9.7012  pmc       
 
 --------------------------------Isotope Alphas---------------------------------
 
@@ -7578,14 +7521,15 @@ Calcite                                     5.00e-04
 
 Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
 Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
-Alpha 18O O2(aq)/H2O(l)                           1   -2.2716e-09             0
 Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1    -4.996e-12             0
+Alpha 18O HCO3-/H2O(l)                            1   -3.4417e-12             0
 Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
 Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1    -1.608e-09             0
+Alpha 18O CO3-2/H2O(l)                            1   -1.6374e-09             0
 Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
 Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
+Alpha 13C CH4(aq)/CO2(aq)                         1   -9.2149e-12             0
+Alpha 14C CH4(aq)/CO2(aq)                         1   -5.3291e-12             0
 Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
 Alpha 13C Calcite/CO2(aq)                    1.0107        10.641        10.641
 Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
@@ -7597,35 +7541,35 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 	C                 5.840e-03   5.823e-03
 	Ca                2.451e-03   2.444e-03
 	[13C]             6.507e-05   6.488e-05
-	[14C]             6.669e-16   6.649e-16
+	[14C]             6.616e-16   6.597e-16
 	[18O]             1.109e-01   1.106e-01
 
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.989      Charge balance
-                                       pe  =  11.258      Adjusted to redox equilibrium
+                                       pe  =  -1.829      Adjusted to redox equilibrium
                         Activity of water  =   0.998
                  Ionic strength (mol/kgw)  =   7.138e-03
                        Mass of water (kg)  =   9.971e-01
                  Total alkalinity (eq/kg)  =   4.902e-03
                        Total CO2 (mol/kg)  =   5.840e-03
-                         Temperature (�C)  =  25.00
-                  Electrical balance (eq)  =   3.535e-13
+                         Temperature (°C)  =  25.00
+                  Electrical balance (eq)  =   3.296e-13
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
-                               Iterations  =  29 (130 overall)
+                               Iterations  =  51 (152 overall)
                                   Total H  = 1.110126e+02
                                   Total O  = 5.540996e+01
 
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm�/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
    H3O+            1.111e-07   1.027e-07    -6.954    -6.989    -0.034      0.00
    OH-             1.063e-07   9.713e-08    -6.973    -7.013    -0.039     (0)  
    H2O             5.556e+01   9.980e-01     1.745    -0.001     0.000     18.07
-C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -124.578  -124.578     0.001     (0)  
+C(-4)         1.310e-20
+   CH4             1.310e-20   1.312e-20   -19.883   -19.882     0.001     (0)  
 C(4)          5.840e-03
    HCO3-           4.704e-03   4.303e-03    -2.328    -2.366    -0.039     (0)  
    CO2             9.958e-04   9.974e-04    -3.002    -3.001     0.001     (0)  
@@ -7637,11 +7581,11 @@ C(4)          5.840e-03
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CO3-2           2.801e-06   1.962e-06    -5.553    -5.707    -0.155     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-   HC[18O]2O-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HCO[18O]2-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
+   HC[18O]2O-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    CO2[18O]-2      1.677e-08   1.175e-08    -7.776    -7.930    -0.155     (0)  
 Ca            2.451e-03
@@ -7650,17 +7594,17 @@ Ca            2.451e-03
    CaCO3           5.461e-06   5.470e-06    -5.263    -5.262     0.001     (0)  
    CaH[13C]O3+     1.108e-06   1.017e-06    -5.955    -5.993    -0.037     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    Ca[13C]O3       6.084e-08   6.094e-08    -7.216    -7.215     0.001     (0)  
    CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-H(0)          4.551e-40
-   H2              2.276e-40   2.279e-40   -39.643   -39.642     0.001     (0)  
-O(0)          1.602e-13
-   O2              7.978e-14   7.991e-14   -13.098   -13.097     0.001     (0)  
-   O[18O]          3.183e-16   3.189e-16   -15.497   -15.496     0.001     (0)  
-[13C](-4)     0.000e+00
-   [13C]H4         0.000e+00   0.000e+00  -126.535  -126.534     0.001     (0)  
+H(0)          6.793e-14
+   H2              3.397e-14   3.402e-14   -13.469   -13.468     0.001     (0)  
+O(0)          0.000e+00
+   O2              0.000e+00   0.000e+00   -65.446   -65.445     0.001     (0)  
+   O[18O]          0.000e+00   0.000e+00   -67.845   -67.844     0.001     (0)  
+[13C](-4)     1.449e-22
+   [13C]H4         1.449e-22   1.452e-22   -21.839   -21.838     0.001     (0)  
 [13C](4)      6.507e-05
    H[13C]O3-       5.248e-05   4.802e-05    -4.280    -4.319    -0.039     (0)  
    [13C]O2         1.102e-05   1.103e-05    -4.958    -4.957     0.001     (0)  
@@ -7671,60 +7615,60 @@ O(0)          1.602e-13
    Ca[13C]O3       6.084e-08   6.094e-08    -7.216    -7.215     0.001     (0)  
    [13C]O[18O]     4.581e-08   4.588e-08    -7.339    -7.338     0.001     (0)  
    [13C]O3-2       3.121e-08   2.187e-08    -7.506    -7.660    -0.155     (0)  
-   CaH[13C][18O]O2+   2.211e-09   2.028e-09    -8.655    -8.693    -0.037     (0)  
    CaH[13C]O2[18O]+   2.211e-09   2.028e-09    -8.655    -8.693    -0.037     (0)  
    CaH[13C]O[18O]O+   2.211e-09   2.028e-09    -8.655    -8.693    -0.037     (0)  
+   CaH[13C][18O]O2+   2.211e-09   2.028e-09    -8.655    -8.693    -0.037     (0)  
    Ca[13C]O2[18O]   3.642e-10   3.648e-10    -9.439    -9.438     0.001     (0)  
-   H[13C][18O]O[18O]-   2.089e-10   1.911e-10    -9.680    -9.719    -0.039     (0)  
    H[13C]O[18O]2-   2.089e-10   1.911e-10    -9.680    -9.719    -0.039     (0)  
    H[13C][18O]2O-   2.089e-10   1.911e-10    -9.680    -9.719    -0.039     (0)  
+   H[13C][18O]O[18O]-   2.089e-10   1.911e-10    -9.680    -9.719    -0.039     (0)  
    [13C]O2[18O]-2   1.868e-10   1.309e-10    -9.729    -9.883    -0.155     (0)  
-[14C](-4)     0.000e+00
-   [14C]H4         0.000e+00   0.000e+00  -137.527  -137.526     0.001     (0)  
-[14C](4)      6.669e-16
-   H[14C]O3-       5.387e-16   4.928e-16   -15.269   -15.307    -0.039     (0)  
-   [14C]O2         1.121e-16   1.123e-16   -15.950   -15.950     0.001     (0)  
-   CaH[14C]O3+     1.138e-17   1.044e-17   -16.944   -16.982    -0.037     (0)  
-   H[14C][18O]O2-   1.075e-18   9.833e-19   -17.969   -18.007    -0.039     (0)  
-   H[14C]O2[18O]-   1.075e-18   9.833e-19   -17.969   -18.007    -0.039     (0)  
-   H[14C]O[18O]O-   1.075e-18   9.833e-19   -17.969   -18.007    -0.039     (0)  
-   Ca[14C]O3       6.236e-19   6.246e-19   -18.205   -18.204     0.001     (0)  
-   [14C]O[18O]     4.661e-19   4.669e-19   -18.332   -18.331     0.001     (0)  
-   [14C]O3-2       3.199e-19   2.241e-19   -18.495   -18.650    -0.155     (0)  
-   CaH[14C][18O]O2+   2.270e-20   2.082e-20   -19.644   -19.682    -0.037     (0)  
-   CaH[14C]O[18O]O+   2.270e-20   2.082e-20   -19.644   -19.682    -0.037     (0)  
-   CaH[14C]O2[18O]+   2.270e-20   2.082e-20   -19.644   -19.682    -0.037     (0)  
-   Ca[14C]O2[18O]   3.733e-21   3.739e-21   -20.428   -20.427     0.001     (0)  
-   H[14C][18O]O[18O]-   2.144e-21   1.962e-21   -20.669   -20.707    -0.039     (0)  
-   H[14C][18O]2O-   2.144e-21   1.962e-21   -20.669   -20.707    -0.039     (0)  
-   H[14C]O[18O]2-   2.144e-21   1.962e-21   -20.669   -20.707    -0.039     (0)  
-   [14C]O2[18O]-2   1.915e-21   1.341e-21   -20.718   -20.872    -0.155     (0)  
+[14C](-4)     1.463e-33
+   [14C]H4         1.463e-33   1.465e-33   -32.835   -32.834     0.001     (0)  
+[14C](4)      6.616e-16
+   H[14C]O3-       5.344e-16   4.889e-16   -15.272   -15.311    -0.039     (0)  
+   [14C]O2         1.112e-16   1.114e-16   -15.954   -15.953     0.001     (0)  
+   CaH[14C]O3+     1.129e-17   1.035e-17   -16.947   -16.985    -0.037     (0)  
+   H[14C]O2[18O]-   1.066e-18   9.755e-19   -17.972   -18.011    -0.039     (0)  
+   H[14C]O[18O]O-   1.066e-18   9.755e-19   -17.972   -18.011    -0.039     (0)  
+   H[14C][18O]O2-   1.066e-18   9.755e-19   -17.972   -18.011    -0.039     (0)  
+   Ca[14C]O3       6.187e-19   6.197e-19   -18.209   -18.208     0.001     (0)  
+   [14C]O[18O]     4.624e-19   4.632e-19   -18.335   -18.334     0.001     (0)  
+   [14C]O3-2       3.174e-19   2.223e-19   -18.498   -18.653    -0.155     (0)  
+   CaH[14C]O2[18O]+   2.252e-20   2.066e-20   -19.647   -19.685    -0.037     (0)  
+   CaH[14C]O[18O]O+   2.252e-20   2.066e-20   -19.647   -19.685    -0.037     (0)  
+   CaH[14C][18O]O2+   2.252e-20   2.066e-20   -19.647   -19.685    -0.037     (0)  
+   Ca[14C]O2[18O]   3.703e-21   3.709e-21   -20.431   -20.431     0.001     (0)  
+   H[14C]O[18O]2-   2.127e-21   1.946e-21   -20.672   -20.711    -0.039     (0)  
+   H[14C][18O]2O-   2.127e-21   1.946e-21   -20.672   -20.711    -0.039     (0)  
+   H[14C][18O]O[18O]-   2.127e-21   1.946e-21   -20.672   -20.711    -0.039     (0)  
+   [14C]O2[18O]-2   1.900e-21   1.331e-21   -20.721   -20.876    -0.155     (0)  
 [18O](-2)     1.109e-01
    H2[18O]         1.108e-01   1.991e-03    -0.955    -2.701    -1.746     (0)  
-   HC[18O]O2-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    HCO2[18O]-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
+   HCO[18O]O-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
+   HC[18O]O2-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-[18O](0)      3.190e-16
-   O[18O]          3.183e-16   3.189e-16   -15.497   -15.496     0.001     (0)  
-   [18O]2          3.176e-19   3.181e-19   -18.498   -18.497     0.001     (0)  
+   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+[18O](0)      0.000e+00
+   O[18O]          0.000e+00   0.000e+00   -67.845   -67.844     0.001     (0)  
+   [18O]2          0.000e+00   0.000e+00   -70.846   -70.845     0.001     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
   [13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
-  [13C]H4(g)     -123.67   -126.53   -2.86  [13C]H4
+  [13C]H4(g)      -18.98    -21.84   -2.86  [13C]H4
   [13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
   [13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
   [14C][18O]2(g)  -19.85    -21.35   -1.50  [14C][18O]2
-  [14C]H4(g)     -134.67   -137.53   -2.86  [14C]H4
+  [14C]H4(g)      -29.97    -32.83   -2.86  [14C]H4
   [14C]O2(g)      -14.48    -15.95   -1.47  [14C]O2
-  [14C]O[18O](g)  -16.86    -18.65   -1.79  [14C]O[18O]
-  [18O]2(g)       -16.21    -18.50   -2.29  [18O]2
+  [14C]O[18O](g)  -16.87    -18.65   -1.79  [14C]O[18O]
+  [18O]2(g)       -68.56    -70.85   -2.29  [18O]2
   C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
   Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
   Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
@@ -7738,14 +7682,14 @@ O(0)          1.602e-13
   CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
   CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
   Calcite          -0.01     -8.49   -8.48  CaCO3
-  CH4(g)         -121.72   -124.58   -2.86  CH4
+  CH4(g)          -17.02    -19.88   -2.86  CH4
   CO2(g)           -1.53     -3.00   -1.47  CO2
   CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-  H2(g)           -36.49    -39.64   -3.15  H2
+  H2(g)           -10.32    -13.47   -3.15  H2
   H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
   H2O(g)           -1.51     -0.00    1.51  H2O
-  O2(g)           -10.21    -13.10   -2.89  O2
-  O[18O](g)       -12.91    -15.80   -2.89  O[18O]
+  O2(g)           -62.55    -65.45   -2.89  O2
+  O[18O](g)       -65.25    -68.15   -2.89  O[18O]
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -7821,34 +7765,35 @@ Calcite                                     5.00e-04
                       Ca[13C]O2[18O](s)     3.38e-08     3.38e-08     6.77e-05
                       Ca[13C]O[18O]2(s)     6.95e-11     6.95e-11     1.39e-07
                        Ca[13C][18O]3(s)     4.75e-14     4.75e-14     9.51e-11
-                           Ca[14C]O3(s)     5.21e-17     5.21e-17     1.04e-13
-                      Ca[14C]O2[18O](s)     3.21e-19     3.21e-19     6.41e-16
-                      Ca[14C]O[18O]2(s)     6.58e-22     6.58e-22     1.32e-18
-                       Ca[14C][18O]3(s)     1.00e-27     0.00e+00     2.00e-24
+                           Ca[14C]O3(s)     5.16e-17     5.16e-17     1.03e-13
+                      Ca[14C]O2[18O](s)     3.18e-19     3.18e-19     6.36e-16
+                      Ca[14C]O[18O]2(s)     6.53e-22     6.53e-22     1.31e-18
+                       Ca[14C][18O]3(s)     4.47e-25     4.46e-25     8.93e-22
 
 --------------------------------Isotope Ratios---------------------------------
 
             Isotope Ratio	       Ratio	    Input Units
 
      R(18O)              	 1.99519e-03	        -4.9923  permil    
-     R(13C)              	 1.11436e-02	        -3.2703  permil    
-     R(14C)              	 1.05198e-13	         8.9462  pmc       
+     R(13C)              	 1.11438e-02	        -3.2573  permil    
+     R(14C)              	 1.04366e-13	         8.8755  pmc       
      R(18O) H2O(l)       	 1.99519e-03	        -4.9939  permil    
      R(18O) OH-          	 1.92122e-03	        -41.881  permil    
      R(18O) H3O+         	 2.04132e-03	         18.014  permil    
-     R(18O) O2(aq)       	 1.99519e-03	        -4.9939  permil    
-     R(13C) CO2(aq)      	 1.10639e-02	        -10.403  permil    
-     R(14C) CO2(aq)      	 1.03696e-13	         8.8186  pmc       
+     R(13C) CO2(aq)      	 1.10640e-02	        -10.391  permil    
+     R(14C) CO2(aq)      	 1.02877e-13	         8.7488  pmc       
      R(18O) CO2(aq)      	 2.07915e-03	          36.88  permil    
      R(18O) HCO3-        	 1.99519e-03	        -4.9939  permil    
-     R(13C) HCO3-        	 1.11601e-02	        -1.7941  permil    
-     R(14C) HCO3-        	 1.05508e-13	         8.9727  pmc       
+     R(13C) HCO3-        	 1.11603e-02	        -1.7811  permil    
+     R(14C) HCO3-        	 1.04674e-13	         8.9017  pmc       
      R(18O) CO3-2        	 1.99519e-03	        -4.9939  permil    
-     R(13C) CO3-2        	 1.11441e-02	        -3.2266  permil    
-     R(14C) CO3-2        	 1.05206e-13	         8.9469  pmc       
+     R(13C) CO3-2        	 1.11443e-02	        -3.2136  permil    
+     R(14C) CO3-2        	 1.04374e-13	         8.8762  pmc       
+     R(13C) CH4(aq)      	 1.10640e-02	        -10.391  permil    
+     R(14C) CH4(aq)      	 1.02877e-13	         8.7488  pmc       
      R(18O) Calcite      	 2.05263e-03	         23.652  permil    
-     R(13C) Calcite      	 1.11822e-02	        0.18301  permil    
-     R(14C) Calcite      	 1.05927e-13	         9.0082  pmc       
+     R(13C) Calcite      	 1.11824e-02	        0.19604  permil    
+     R(14C) Calcite      	 1.05089e-13	          8.937  pmc       
 
 --------------------------------Isotope Alphas---------------------------------
 
@@ -7858,14 +7803,15 @@ Calcite                                     5.00e-04
 
 Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
 Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
-Alpha 18O O2(aq)/H2O(l)                           1   -2.2725e-09             0
 Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1   -2.5535e-12             0
+Alpha 18O HCO3-/H2O(l)                            1   -8.8818e-13             0
 Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
 Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1   -1.6237e-09             0
+Alpha 18O CO3-2/H2O(l)                            1   -1.6239e-09             0
 Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
 Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
+Alpha 13C CH4(aq)/CO2(aq)                         1   -8.4377e-12             0
+Alpha 14C CH4(aq)/CO2(aq)                         1   -1.2546e-11             0
 Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
 Alpha 13C Calcite/CO2(aq)                    1.0107        10.641        10.641
 Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
@@ -7877,42 +7823,42 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 	C                 5.840e-03   5.823e-03
 	Ca                2.451e-03   2.444e-03
 	[13C]             6.508e-05   6.489e-05
-	[14C]             6.143e-16   6.126e-16
+	[14C]             6.095e-16   6.077e-16
 	[18O]             1.109e-01   1.106e-01
 
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.989      Charge balance
-                                       pe  =  11.277      Adjusted to redox equilibrium
+                                       pe  =  -1.784      Adjusted to redox equilibrium
                         Activity of water  =   0.998
                  Ionic strength (mol/kgw)  =   7.138e-03
                        Mass of water (kg)  =   9.971e-01
                  Total alkalinity (eq/kg)  =   4.902e-03
                        Total CO2 (mol/kg)  =   5.840e-03
-                         Temperature (�C)  =  25.00
-                  Electrical balance (eq)  =   3.535e-13
+                         Temperature (°C)  =  25.00
+                  Electrical balance (eq)  =   3.295e-13
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
-                               Iterations  =  92 (193 overall)
+                               Iterations  = 118 (219 overall)
                                   Total H  = 1.110126e+02
                                   Total O  = 5.540996e+01
 
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm�/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
    H3O+            1.111e-07   1.027e-07    -6.954    -6.989    -0.034      0.00
    OH-             1.063e-07   9.713e-08    -6.973    -7.013    -0.039     (0)  
    H2O             5.556e+01   9.980e-01     1.745    -0.001     0.000     18.07
-C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -124.724  -124.723     0.001     (0)  
+C(-4)         5.806e-21
+   CH4             5.806e-21   5.815e-21   -20.236   -20.235     0.001     (0)  
 C(4)          5.840e-03
    HCO3-           4.704e-03   4.303e-03    -2.328    -2.366    -0.039     (0)  
    CO2             9.958e-04   9.974e-04    -3.002    -3.001     0.001     (0)  
    CaHCO3+         9.932e-05   9.111e-05    -4.003    -4.040    -0.037     (0)  
+   HCO2[18O]-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
    HCO[18O]O-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
    HC[18O]O2-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
-   HCO2[18O]-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
    CaCO3           5.461e-06   5.470e-06    -5.263    -5.262     0.001     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CO3-2           2.801e-06   1.962e-06    -5.553    -5.707    -0.155     (0)  
@@ -7920,8 +7866,8 @@ C(4)          5.840e-03
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-   HC[18O]2O-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HCO[18O]2-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
+   HC[18O]2O-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    CO2[18O]-2      1.677e-08   1.175e-08    -7.776    -7.930    -0.155     (0)  
 Ca            2.451e-03
@@ -7930,24 +7876,24 @@ Ca            2.451e-03
    CaCO3           5.461e-06   5.470e-06    -5.263    -5.262     0.001     (0)  
    CaH[13C]O3+     1.108e-06   1.017e-06    -5.955    -5.993    -0.037     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    Ca[13C]O3       6.085e-08   6.095e-08    -7.216    -7.215     0.001     (0)  
    CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-H(0)          4.186e-40
-   H2              2.093e-40   2.096e-40   -39.679   -39.679     0.001     (0)  
-O(0)          1.894e-13
-   O2              9.433e-14   9.448e-14   -13.025   -13.025     0.001     (0)  
-   O[18O]          3.764e-16   3.770e-16   -15.424   -15.424     0.001     (0)  
-[13C](-4)     0.000e+00
-   [13C]H4         0.000e+00   0.000e+00  -126.680  -126.679     0.001     (0)  
+H(0)          5.543e-14
+   H2              2.771e-14   2.776e-14   -13.557   -13.557     0.001     (0)  
+O(0)          0.000e+00
+   O2              0.000e+00   0.000e+00   -65.269   -65.269     0.001     (0)  
+   O[18O]          0.000e+00   0.000e+00   -67.668   -67.668     0.001     (0)  
+[13C](-4)     6.423e-23
+   [13C]H4         6.423e-23   6.434e-23   -22.192   -22.192     0.001     (0)  
 [13C](4)      6.508e-05
    H[13C]O3-       5.249e-05   4.802e-05    -4.280    -4.319    -0.039     (0)  
    [13C]O2         1.102e-05   1.104e-05    -4.958    -4.957     0.001     (0)  
    CaH[13C]O3+     1.108e-06   1.017e-06    -5.955    -5.993    -0.037     (0)  
+   H[13C]O2[18O]-   1.047e-07   9.582e-08    -6.980    -7.019    -0.039     (0)  
    H[13C]O[18O]O-   1.047e-07   9.582e-08    -6.980    -7.019    -0.039     (0)  
    H[13C][18O]O2-   1.047e-07   9.582e-08    -6.980    -7.019    -0.039     (0)  
-   H[13C]O2[18O]-   1.047e-07   9.582e-08    -6.980    -7.019    -0.039     (0)  
    Ca[13C]O3       6.085e-08   6.095e-08    -7.216    -7.215     0.001     (0)  
    [13C]O[18O]     4.581e-08   4.589e-08    -7.339    -7.338     0.001     (0)  
    [13C]O3-2       3.122e-08   2.187e-08    -7.506    -7.660    -0.155     (0)  
@@ -7955,77 +7901,77 @@ O(0)          1.894e-13
    CaH[13C]O[18O]O+   2.212e-09   2.029e-09    -8.655    -8.693    -0.037     (0)  
    CaH[13C][18O]O2+   2.212e-09   2.029e-09    -8.655    -8.693    -0.037     (0)  
    Ca[13C]O2[18O]   3.642e-10   3.648e-10    -9.439    -9.438     0.001     (0)  
-   H[13C][18O]O[18O]-   2.090e-10   1.912e-10    -9.680    -9.719    -0.039     (0)  
    H[13C]O[18O]2-   2.090e-10   1.912e-10    -9.680    -9.719    -0.039     (0)  
    H[13C][18O]2O-   2.090e-10   1.912e-10    -9.680    -9.719    -0.039     (0)  
-   [13C]O2[18O]-2   1.868e-10   1.309e-10    -9.729    -9.883    -0.155     (0)  
-[14C](-4)     0.000e+00
-   [14C]H4         0.000e+00   0.000e+00  -137.708  -137.708     0.001     (0)  
-[14C](4)      6.143e-16
-   H[14C]O3-       4.963e-16   4.540e-16   -15.304   -15.343    -0.039     (0)  
-   [14C]O2         1.033e-16   1.034e-16   -15.986   -15.985     0.001     (0)  
-   CaH[14C]O3+     1.048e-17   9.613e-18   -16.980   -17.017    -0.037     (0)  
-   H[14C][18O]O2-   9.901e-19   9.058e-19   -18.004   -18.043    -0.039     (0)  
-   H[14C]O2[18O]-   9.901e-19   9.058e-19   -18.004   -18.043    -0.039     (0)  
-   H[14C]O[18O]O-   9.901e-19   9.058e-19   -18.004   -18.043    -0.039     (0)  
-   Ca[14C]O3       5.745e-19   5.754e-19   -18.241   -18.240     0.001     (0)  
-   [14C]O[18O]     4.294e-19   4.301e-19   -18.367   -18.366     0.001     (0)  
-   [14C]O3-2       2.947e-19   2.065e-19   -18.531   -18.685    -0.155     (0)  
-   CaH[14C][18O]O2+   2.091e-20   1.918e-20   -19.680   -19.717    -0.037     (0)  
-   CaH[14C]O[18O]O+   2.091e-20   1.918e-20   -19.680   -19.717    -0.037     (0)  
-   CaH[14C]O2[18O]+   2.091e-20   1.918e-20   -19.680   -19.717    -0.037     (0)  
-   Ca[14C]O2[18O]   3.439e-21   3.444e-21   -20.464   -20.463     0.001     (0)  
-   H[14C][18O]2O-   1.975e-21   1.807e-21   -20.704   -20.743    -0.039     (0)  
-   H[14C]O[18O]2-   1.975e-21   1.807e-21   -20.704   -20.743    -0.039     (0)  
-   H[14C][18O]O[18O]-   1.975e-21   1.807e-21   -20.704   -20.743    -0.039     (0)  
-   [14C]O2[18O]-2   1.764e-21   1.236e-21   -20.754   -20.908    -0.155     (0)  
+   H[13C][18O]O[18O]-   2.090e-10   1.912e-10    -9.680    -9.719    -0.039     (0)  
+   [13C]O2[18O]-2   1.869e-10   1.309e-10    -9.729    -9.883    -0.155     (0)  
+[14C](-4)     5.973e-34
+   [14C]H4         5.973e-34   5.983e-34   -33.224   -33.223     0.001     (0)  
+[14C](4)      6.095e-16
+   H[14C]O3-       4.923e-16   4.504e-16   -15.308   -15.346    -0.039     (0)  
+   [14C]O2         1.024e-16   1.026e-16   -15.990   -15.989     0.001     (0)  
+   CaH[14C]O3+     1.040e-17   9.537e-18   -16.983   -17.021    -0.037     (0)  
+   H[14C]O2[18O]-   9.823e-19   8.987e-19   -18.008   -18.046    -0.039     (0)  
+   H[14C]O[18O]O-   9.823e-19   8.987e-19   -18.008   -18.046    -0.039     (0)  
+   H[14C][18O]O2-   9.823e-19   8.987e-19   -18.008   -18.046    -0.039     (0)  
+   Ca[14C]O3       5.699e-19   5.709e-19   -18.244   -18.243     0.001     (0)  
+   [14C]O[18O]     4.260e-19   4.267e-19   -18.371   -18.370     0.001     (0)  
+   [14C]O3-2       2.924e-19   2.048e-19   -18.534   -18.689    -0.155     (0)  
+   CaH[14C]O2[18O]+   2.074e-20   1.903e-20   -19.683   -19.721    -0.037     (0)  
+   CaH[14C]O[18O]O+   2.074e-20   1.903e-20   -19.683   -19.721    -0.037     (0)  
+   CaH[14C][18O]O2+   2.074e-20   1.903e-20   -19.683   -19.721    -0.037     (0)  
+   Ca[14C]O2[18O]   3.411e-21   3.417e-21   -20.467   -20.466     0.001     (0)  
+   H[14C]O[18O]2-   1.960e-21   1.793e-21   -20.708   -20.746    -0.039     (0)  
+   H[14C][18O]2O-   1.960e-21   1.793e-21   -20.708   -20.746    -0.039     (0)  
+   H[14C][18O]O[18O]-   1.960e-21   1.793e-21   -20.708   -20.746    -0.039     (0)  
+   [14C]O2[18O]-2   1.750e-21   1.226e-21   -20.757   -20.912    -0.155     (0)  
 [18O](-2)     1.109e-01
    H2[18O]         1.108e-01   1.991e-03    -0.955    -2.701    -1.746     (0)  
-   HC[18O]O2-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
    HCO2[18O]-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
+   HCO[18O]O-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
+   HC[18O]O2-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-[18O](0)      3.772e-16
-   O[18O]          3.764e-16   3.770e-16   -15.424   -15.424     0.001     (0)  
-   [18O]2          3.755e-19   3.761e-19   -18.425   -18.425     0.001     (0)  
+[18O](0)      0.000e+00
+   O[18O]          0.000e+00   0.000e+00   -67.668   -67.668     0.001     (0)  
+   [18O]2          0.000e+00   0.000e+00   -70.669   -70.669     0.001     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
   [13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
-  [13C]H4(g)     -123.82   -126.68   -2.86  [13C]H4
+  [13C]H4(g)      -19.33    -22.19   -2.86  [13C]H4
   [13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
   [13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
-  [14C][18O]2(g)  -19.88    -21.39   -1.50  [14C][18O]2
-  [14C]H4(g)     -134.85   -137.71   -2.86  [14C]H4
+  [14C][18O]2(g)  -19.89    -21.39   -1.50  [14C][18O]2
+  [14C]H4(g)      -30.36    -33.22   -2.86  [14C]H4
   [14C]O2(g)      -14.52    -15.99   -1.47  [14C]O2
   [14C]O[18O](g)  -16.90    -18.69   -1.79  [14C]O[18O]
-  [18O]2(g)       -16.13    -18.42   -2.29  [18O]2
+  [18O]2(g)       -68.38    -70.67   -2.29  [18O]2
   C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
   Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
   Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
   Ca[13C]O3(s)     -1.96      6.24    8.20  Ca[13C]O3
   Ca[13C]O[18O]2(s)  -6.86      0.84    7.69  Ca[13C]O[18O]2
   Ca[14C][18O]3(s) -21.05    -12.89    8.15  Ca[14C][18O]3
-  Ca[14C]O2[18O](s) -15.19     -7.49    7.70  Ca[14C]O2[18O]
-  Ca[14C]O3(s)    -12.98     -4.79    8.19  Ca[14C]O3
+  Ca[14C]O2[18O](s) -15.20     -7.49    7.70  Ca[14C]O2[18O]
+  Ca[14C]O3(s)    -12.99     -4.79    8.19  Ca[14C]O3
   Ca[14C]O[18O]2(s) -17.88    -10.19    7.69  Ca[14C]O[18O]2
   CaC[18O]3(s)     -8.07      0.09    8.16  CaC[18O]3
   CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
   CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
   Calcite          -0.01     -8.49   -8.48  CaCO3
-  CH4(g)         -121.86   -124.72   -2.86  CH4
+  CH4(g)          -17.38    -20.24   -2.86  CH4
   CO2(g)           -1.53     -3.00   -1.47  CO2
   CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-  H2(g)           -36.53    -39.68   -3.15  H2
+  H2(g)           -10.41    -13.56   -3.15  H2
   H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
   H2O(g)           -1.51     -0.00    1.51  H2O
-  O2(g)           -10.13    -13.02   -2.89  O2
-  O[18O](g)       -12.83    -15.72   -2.89  O[18O]
+  O2(g)           -62.38    -65.27   -2.89  O2
+  O[18O](g)       -65.08    -67.97   -2.89  O[18O]
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -8101,34 +8047,35 @@ Calcite                                     5.00e-04
                       Ca[13C]O2[18O](s)     3.38e-08     3.38e-08     6.77e-05
                       Ca[13C]O[18O]2(s)     6.95e-11     6.95e-11     1.39e-07
                        Ca[13C][18O]3(s)     4.75e-14     4.75e-14     9.51e-11
-                           Ca[14C]O3(s)     4.80e-17     4.80e-17     9.59e-14
-                      Ca[14C]O2[18O](s)     2.95e-19     2.95e-19     5.91e-16
-                      Ca[14C]O[18O]2(s)     6.06e-22     6.06e-22     1.21e-18
-                       Ca[14C][18O]3(s)     4.15e-25     4.14e-25     8.29e-22
+                           Ca[14C]O3(s)     4.76e-17     4.76e-17     9.52e-14
+                      Ca[14C]O2[18O](s)     2.93e-19     2.93e-19     5.86e-16
+                      Ca[14C]O[18O]2(s)     6.01e-22     6.01e-22     1.20e-18
+                       Ca[14C][18O]3(s)     4.11e-25     4.10e-25     8.23e-22
 
 --------------------------------Isotope Ratios---------------------------------
 
             Isotope Ratio	       Ratio	    Input Units
 
      R(18O)              	 1.99519e-03	        -4.9922  permil    
-     R(13C)              	 1.11453e-02	        -3.1225  permil    
-     R(14C)              	 9.69112e-14	         8.2415  pmc       
+     R(13C)              	 1.11454e-02	        -3.1105  permil    
+     R(14C)              	 9.61451e-14	         8.1764  pmc       
      R(18O) H2O(l)       	 1.99519e-03	        -4.9937  permil    
      R(18O) OH-          	 1.92122e-03	        -41.881  permil    
      R(18O) H3O+         	 2.04132e-03	         18.014  permil    
-     R(18O) O2(aq)       	 1.99519e-03	        -4.9937  permil    
-     R(13C) CO2(aq)      	 1.10655e-02	        -10.257  permil    
-     R(14C) CO2(aq)      	 9.55280e-14	         8.1239  pmc       
+     R(13C) CO2(aq)      	 1.10657e-02	        -10.245  permil    
+     R(14C) CO2(aq)      	 9.47729e-14	         8.0597  pmc       
      R(18O) CO2(aq)      	 2.07915e-03	          36.88  permil    
      R(18O) HCO3-        	 1.99519e-03	        -4.9937  permil    
-     R(13C) HCO3-        	 1.11618e-02	        -1.6461  permil    
-     R(14C) HCO3-        	 9.71974e-14	         8.2659  pmc       
+     R(13C) HCO3-        	 1.11619e-02	        -1.6341  permil    
+     R(14C) HCO3-        	 9.64291e-14	         8.2005  pmc       
      R(18O) CO3-2        	 1.99519e-03	        -4.9937  permil    
-     R(13C) CO3-2        	 1.11458e-02	        -3.0788  permil    
-     R(14C) CO3-2        	 9.69186e-14	         8.2422  pmc       
+     R(13C) CO3-2        	 1.11459e-02	        -3.0668  permil    
+     R(14C) CO3-2        	 9.61525e-14	          8.177  pmc       
+     R(13C) CH4(aq)      	 1.10657e-02	        -10.245  permil    
+     R(14C) CH4(aq)      	 9.47729e-14	         8.0597  pmc       
      R(18O) Calcite      	 2.05263e-03	         23.653  permil    
-     R(13C) Calcite      	 1.11839e-02	        0.33131  permil    
-     R(14C) Calcite      	 9.75828e-14	         8.2987  pmc       
+     R(13C) Calcite      	 1.11840e-02	        0.34333  permil    
+     R(14C) Calcite      	 9.68115e-14	         8.2331  pmc       
 
 --------------------------------Isotope Alphas---------------------------------
 
@@ -8138,14 +8085,15 @@ Calcite                                     5.00e-04
 
 Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
 Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
-Alpha 18O O2(aq)/H2O(l)                           1   -2.2743e-09             0
 Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1   -4.5519e-12             0
+Alpha 18O HCO3-/H2O(l)                            1   -2.7756e-12             0
 Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
 Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1   -1.6394e-09             0
+Alpha 18O CO3-2/H2O(l)                            1   -1.6355e-09             0
 Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
 Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
+Alpha 13C CH4(aq)/CO2(aq)                         1    -4.996e-12             0
+Alpha 14C CH4(aq)/CO2(aq)                         1   -1.1213e-11             0
 Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
 Alpha 13C Calcite/CO2(aq)                    1.0107        10.641        10.641
 Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
@@ -8157,51 +8105,51 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 	C                 5.840e-03   5.823e-03
 	Ca                2.451e-03   2.444e-03
 	[13C]             6.509e-05   6.490e-05
-	[14C]             5.660e-16   5.643e-16
+	[14C]             5.615e-16   5.598e-16
 	[18O]             1.109e-01   1.106e-01
 
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.989      Charge balance
-                                       pe  =  11.269      Adjusted to redox equilibrium
+                                       pe  =  -1.775      Adjusted to redox equilibrium
                         Activity of water  =   0.998
                  Ionic strength (mol/kgw)  =   7.138e-03
                        Mass of water (kg)  =   9.971e-01
                  Total alkalinity (eq/kg)  =   4.902e-03
                        Total CO2 (mol/kg)  =   5.840e-03
-                         Temperature (�C)  =  25.00
-                  Electrical balance (eq)  =   3.535e-13
+                         Temperature (°C)  =  25.00
+                  Electrical balance (eq)  =   3.295e-13
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
-                               Iterations  =  35 (136 overall)
+                               Iterations  = 113 (214 overall)
                                   Total H  = 1.110126e+02
                                   Total O  = 5.540996e+01
 
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm�/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
    H3O+            1.111e-07   1.027e-07    -6.954    -6.989    -0.034      0.00
    OH-             1.063e-07   9.713e-08    -6.973    -7.013    -0.039     (0)  
    H2O             5.556e+01   9.980e-01     1.745    -0.001     0.000     18.07
-C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -124.668  -124.667     0.001     (0)  
+C(-4)         4.840e-21
+   CH4             4.840e-21   4.848e-21   -20.315   -20.314     0.001     (0)  
 C(4)          5.840e-03
    HCO3-           4.704e-03   4.303e-03    -2.328    -2.366    -0.039     (0)  
    CO2             9.958e-04   9.974e-04    -3.002    -3.001     0.001     (0)  
    CaHCO3+         9.932e-05   9.111e-05    -4.003    -4.040    -0.037     (0)  
-   HC[18O]O2-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
    HCO2[18O]-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
    HCO[18O]O-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
+   HC[18O]O2-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
    CaCO3           5.461e-06   5.470e-06    -5.263    -5.262     0.001     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CO3-2           2.801e-06   1.962e-06    -5.553    -5.707    -0.155     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-   HC[18O]2O-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HCO[18O]2-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
+   HC[18O]2O-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    CO2[18O]-2      1.677e-08   1.175e-08    -7.776    -7.930    -0.155     (0)  
 Ca            2.451e-03
@@ -8210,81 +8158,81 @@ Ca            2.451e-03
    CaCO3           5.461e-06   5.470e-06    -5.263    -5.262     0.001     (0)  
    CaH[13C]O3+     1.109e-06   1.017e-06    -5.955    -5.993    -0.037     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    Ca[13C]O3       6.086e-08   6.096e-08    -7.216    -7.215     0.001     (0)  
    CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-H(0)          4.324e-40
-   H2              2.162e-40   2.165e-40   -39.665   -39.664     0.001     (0)  
-O(0)          1.775e-13
-   O2              8.841e-14   8.855e-14   -13.054   -13.053     0.001     (0)  
-   O[18O]          3.528e-16   3.534e-16   -15.453   -15.452     0.001     (0)  
-[13C](-4)     0.000e+00
-   [13C]H4         0.000e+00   0.000e+00  -126.624  -126.623     0.001     (0)  
+H(0)          5.296e-14
+   H2              2.648e-14   2.653e-14   -13.577   -13.576     0.001     (0)  
+O(0)          0.000e+00
+   O2              0.000e+00   0.000e+00   -65.230   -65.229     0.001     (0)  
+   O[18O]          0.000e+00   0.000e+00   -67.629   -67.628     0.001     (0)  
+[13C](-4)     5.356e-23
+   [13C]H4         5.356e-23   5.365e-23   -22.271   -22.270     0.001     (0)  
 [13C](4)      6.509e-05
    H[13C]O3-       5.250e-05   4.803e-05    -4.280    -4.318    -0.039     (0)  
    [13C]O2         1.102e-05   1.104e-05    -4.958    -4.957     0.001     (0)  
    CaH[13C]O3+     1.109e-06   1.017e-06    -5.955    -5.993    -0.037     (0)  
-   H[13C][18O]O2-   1.047e-07   9.583e-08    -6.980    -7.019    -0.039     (0)  
-   H[13C]O2[18O]-   1.047e-07   9.583e-08    -6.980    -7.019    -0.039     (0)  
-   H[13C]O[18O]O-   1.047e-07   9.583e-08    -6.980    -7.019    -0.039     (0)  
+   H[13C]O2[18O]-   1.047e-07   9.583e-08    -6.980    -7.018    -0.039     (0)  
+   H[13C]O[18O]O-   1.047e-07   9.583e-08    -6.980    -7.018    -0.039     (0)  
+   H[13C][18O]O2-   1.047e-07   9.583e-08    -6.980    -7.018    -0.039     (0)  
    Ca[13C]O3       6.086e-08   6.096e-08    -7.216    -7.215     0.001     (0)  
    [13C]O[18O]     4.582e-08   4.590e-08    -7.339    -7.338     0.001     (0)  
    [13C]O3-2       3.122e-08   2.187e-08    -7.506    -7.660    -0.155     (0)  
+   CaH[13C]O2[18O]+   2.212e-09   2.029e-09    -8.655    -8.693    -0.037     (0)  
    CaH[13C]O[18O]O+   2.212e-09   2.029e-09    -8.655    -8.693    -0.037     (0)  
    CaH[13C][18O]O2+   2.212e-09   2.029e-09    -8.655    -8.693    -0.037     (0)  
-   CaH[13C]O2[18O]+   2.212e-09   2.029e-09    -8.655    -8.693    -0.037     (0)  
    Ca[13C]O2[18O]   3.643e-10   3.649e-10    -9.439    -9.438     0.001     (0)  
-   H[13C][18O]O[18O]-   2.090e-10   1.912e-10    -9.680    -9.719    -0.039     (0)  
    H[13C]O[18O]2-   2.090e-10   1.912e-10    -9.680    -9.719    -0.039     (0)  
    H[13C][18O]2O-   2.090e-10   1.912e-10    -9.680    -9.719    -0.039     (0)  
+   H[13C][18O]O[18O]-   2.090e-10   1.912e-10    -9.680    -9.719    -0.039     (0)  
    [13C]O2[18O]-2   1.869e-10   1.309e-10    -9.728    -9.883    -0.155     (0)  
-[14C](-4)     0.000e+00
-   [14C]H4         0.000e+00   0.000e+00  -137.688  -137.687     0.001     (0)  
-[14C](4)      5.660e-16
-   H[14C]O3-       4.572e-16   4.182e-16   -15.340   -15.379    -0.039     (0)  
-   [14C]O2         9.513e-17   9.528e-17   -16.022   -16.021     0.001     (0)  
-   CaH[14C]O3+     9.654e-18   8.856e-18   -17.015   -17.053    -0.037     (0)  
-   H[14C][18O]O2-   9.121e-19   8.345e-19   -18.040   -18.079    -0.039     (0)  
-   H[14C]O2[18O]-   9.121e-19   8.345e-19   -18.040   -18.079    -0.039     (0)  
-   H[14C]O[18O]O-   9.121e-19   8.345e-19   -18.040   -18.079    -0.039     (0)  
-   Ca[14C]O3       5.292e-19   5.301e-19   -18.276   -18.276     0.001     (0)  
-   [14C]O[18O]     3.956e-19   3.962e-19   -18.403   -18.402     0.001     (0)  
-   [14C]O3-2       2.715e-19   1.902e-19   -18.566   -18.721    -0.155     (0)  
-   CaH[14C][18O]O2+   1.926e-20   1.767e-20   -19.715   -19.753    -0.037     (0)  
-   CaH[14C]O[18O]O+   1.926e-20   1.767e-20   -19.715   -19.753    -0.037     (0)  
-   CaH[14C]O2[18O]+   1.926e-20   1.767e-20   -19.715   -19.753    -0.037     (0)  
-   Ca[14C]O2[18O]   3.168e-21   3.173e-21   -20.499   -20.499     0.001     (0)  
-   H[14C]O[18O]2-   1.820e-21   1.665e-21   -20.740   -20.779    -0.039     (0)  
-   H[14C][18O]O[18O]-   1.820e-21   1.665e-21   -20.740   -20.779    -0.039     (0)  
-   H[14C][18O]2O-   1.820e-21   1.665e-21   -20.740   -20.779    -0.039     (0)  
-   [14C]O2[18O]-2   1.625e-21   1.138e-21   -20.789   -20.944    -0.155     (0)  
+[14C](-4)     4.587e-34
+   [14C]H4         4.587e-34   4.595e-34   -33.338   -33.338     0.001     (0)  
+[14C](4)      5.615e-16
+   H[14C]O3-       4.536e-16   4.149e-16   -15.343   -15.382    -0.039     (0)  
+   [14C]O2         9.438e-17   9.453e-17   -16.025   -16.024     0.001     (0)  
+   CaH[14C]O3+     9.578e-18   8.786e-18   -17.019   -17.056    -0.037     (0)  
+   H[14C]O2[18O]-   9.049e-19   8.279e-19   -18.043   -18.082    -0.039     (0)  
+   H[14C]O[18O]O-   9.049e-19   8.279e-19   -18.043   -18.082    -0.039     (0)  
+   H[14C][18O]O2-   9.049e-19   8.279e-19   -18.043   -18.082    -0.039     (0)  
+   Ca[14C]O3       5.250e-19   5.259e-19   -18.280   -18.279     0.001     (0)  
+   [14C]O[18O]     3.924e-19   3.931e-19   -18.406   -18.406     0.001     (0)  
+   [14C]O3-2       2.693e-19   1.887e-19   -18.570   -18.724    -0.155     (0)  
+   CaH[14C]O2[18O]+   1.911e-20   1.753e-20   -19.719   -19.756    -0.037     (0)  
+   CaH[14C]O[18O]O+   1.911e-20   1.753e-20   -19.719   -19.756    -0.037     (0)  
+   CaH[14C][18O]O2+   1.911e-20   1.753e-20   -19.719   -19.756    -0.037     (0)  
+   Ca[14C]O2[18O]   3.143e-21   3.148e-21   -20.503   -20.502     0.001     (0)  
+   H[14C]O[18O]2-   1.805e-21   1.652e-21   -20.743   -20.782    -0.039     (0)  
+   H[14C][18O]2O-   1.805e-21   1.652e-21   -20.743   -20.782    -0.039     (0)  
+   H[14C][18O]O[18O]-   1.805e-21   1.652e-21   -20.743   -20.782    -0.039     (0)  
+   [14C]O2[18O]-2   1.612e-21   1.129e-21   -20.793   -20.947    -0.155     (0)  
 [18O](-2)     1.109e-01
    H2[18O]         1.108e-01   1.991e-03    -0.955    -2.701    -1.746     (0)  
-   HC[18O]O2-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
    HCO2[18O]-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
+   HCO[18O]O-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
+   HC[18O]O2-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-[18O](0)      3.535e-16
-   O[18O]          3.528e-16   3.534e-16   -15.453   -15.452     0.001     (0)  
-   [18O]2          3.519e-19   3.525e-19   -18.454   -18.453     0.001     (0)  
+   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+[18O](0)      0.000e+00
+   O[18O]          0.000e+00   0.000e+00   -67.629   -67.628     0.001     (0)  
+   [18O]2          0.000e+00   0.000e+00   -70.630   -70.629     0.001     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
   [13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
-  [13C]H4(g)     -123.76   -126.62   -2.86  [13C]H4
+  [13C]H4(g)      -19.41    -22.27   -2.86  [13C]H4
   [13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
   [13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
   [14C][18O]2(g)  -19.92    -21.42   -1.50  [14C][18O]2
-  [14C]H4(g)     -134.83   -137.69   -2.86  [14C]H4
-  [14C]O2(g)      -14.55    -16.02   -1.47  [14C]O2
-  [14C]O[18O](g)  -16.93    -18.72   -1.79  [14C]O[18O]
-  [18O]2(g)       -16.16    -18.45   -2.29  [18O]2
+  [14C]H4(g)      -30.48    -33.34   -2.86  [14C]H4
+  [14C]O2(g)      -14.56    -16.02   -1.47  [14C]O2
+  [14C]O[18O](g)  -16.94    -18.72   -1.79  [14C]O[18O]
+  [18O]2(g)       -68.34    -70.63   -2.29  [18O]2
   C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
   Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
   Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
@@ -8298,14 +8246,14 @@ O(0)          1.775e-13
   CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
   CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
   Calcite          -0.01     -8.49   -8.48  CaCO3
-  CH4(g)         -121.81   -124.67   -2.86  CH4
+  CH4(g)          -17.45    -20.31   -2.86  CH4
   CO2(g)           -1.53     -3.00   -1.47  CO2
   CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-  H2(g)           -36.51    -39.66   -3.15  H2
+  H2(g)           -10.43    -13.58   -3.15  H2
   H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
   H2O(g)           -1.51     -0.00    1.51  H2O
-  O2(g)           -10.16    -13.05   -2.89  O2
-  O[18O](g)       -12.86    -15.75   -2.89  O[18O]
+  O2(g)           -62.34    -65.23   -2.89  O2
+  O[18O](g)       -65.04    -67.93   -2.89  O[18O]
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -8381,34 +8329,34 @@ Calcite                                     5.00e-04
                       Ca[13C]O2[18O](s)     3.38e-08     3.38e-08     6.77e-05
                       Ca[13C]O[18O]2(s)     6.95e-11     6.95e-11     1.39e-07
                        Ca[13C][18O]3(s)     4.75e-14     4.75e-14     9.51e-11
-                           Ca[14C]O3(s)     4.42e-17     4.42e-17     8.84e-14
-                      Ca[14C]O2[18O](s)     2.72e-19     2.72e-19     5.44e-16
-                      Ca[14C]O[18O]2(s)     5.58e-22     5.58e-22     1.12e-18
-                       Ca[14C][18O]3(s)     1.01e-27     1.01e-29     2.02e-24
+                           Ca[14C]O3(s)     4.38e-17     4.38e-17     8.77e-14
+                      Ca[14C]O2[18O](s)     2.70e-19     2.70e-19     5.40e-16
+                      Ca[14C]O[18O]2(s)     5.54e-22     5.54e-22     1.11e-18
+                       Ca[14C][18O]3(s)     3.79e-25     3.78e-25     7.58e-22
 
 --------------------------------Isotope Ratios---------------------------------
 
             Isotope Ratio	       Ratio	    Input Units
 
      R(18O)              	 1.99519e-03	        -4.9921  permil    
-     R(13C)              	 1.11468e-02	        -2.9863  permil    
-     R(14C)              	 8.92774e-14	         7.5923  pmc       
+     R(13C)              	 1.11469e-02	        -2.9753  permil    
+     R(14C)              	 8.85717e-14	         7.5323  pmc       
      R(18O) H2O(l)       	 1.99519e-03	        -4.9936  permil    
      R(18O) OH-          	 1.92122e-03	        -41.881  permil    
      R(18O) H3O+         	 2.04132e-03	         18.014  permil    
      R(18O) O2(aq)       	 1.99519e-03	        -4.9936  permil    
-     R(13C) CO2(aq)      	 1.10670e-02	        -10.122  permil    
-     R(14C) CO2(aq)      	 8.80032e-14	          7.484  pmc       
+     R(13C) CO2(aq)      	 1.10672e-02	        -10.111  permil    
+     R(14C) CO2(aq)      	 8.73076e-14	         7.4248  pmc       
      R(18O) CO2(aq)      	 2.07915e-03	          36.88  permil    
      R(18O) HCO3-        	 1.99519e-03	        -4.9936  permil    
-     R(13C) HCO3-        	 1.11633e-02	        -1.5097  permil    
-     R(14C) HCO3-        	 8.95411e-14	         7.6148  pmc       
+     R(13C) HCO3-        	 1.11634e-02	        -1.4986  permil    
+     R(14C) HCO3-        	 8.88333e-14	         7.5546  pmc       
      R(18O) CO3-2        	 1.99519e-03	        -4.9936  permil    
-     R(13C) CO3-2        	 1.11473e-02	        -2.9426  permil    
-     R(14C) CO3-2        	 8.92843e-14	         7.5929  pmc       
+     R(13C) CO3-2        	 1.11474e-02	        -2.9316  permil    
+     R(14C) CO3-2        	 8.85785e-14	         7.5329  pmc       
      R(18O) Calcite      	 2.05263e-03	         23.653  permil    
-     R(13C) Calcite      	 1.11854e-02	        0.46798  permil    
-     R(14C) Calcite      	 8.98961e-14	          7.645  pmc       
+     R(13C) Calcite      	 1.11856e-02	        0.47905  permil    
+     R(14C) Calcite      	 8.91855e-14	         7.5845  pmc       
 
 --------------------------------Isotope Alphas---------------------------------
 
@@ -8418,12 +8366,12 @@ Calcite                                     5.00e-04
 
 Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
 Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
-Alpha 18O O2(aq)/H2O(l)                           1   -2.2351e-09             0
+Alpha 18O O2(aq)/H2O(l)                           1   -2.2539e-09             0
 Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1   -1.5543e-12             0
+Alpha 18O HCO3-/H2O(l)                            1    -4.774e-12             0
 Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
 Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1   -1.5361e-09             0
+Alpha 18O CO3-2/H2O(l)                            1   -1.6162e-09             0
 Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
 Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
 Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
@@ -8437,35 +8385,35 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 	C                 5.840e-03   5.823e-03
 	Ca                2.451e-03   2.444e-03
 	[13C]             6.510e-05   6.491e-05
-	[14C]             5.214e-16   5.198e-16
+	[14C]             5.172e-16   5.157e-16
 	[18O]             1.109e-01   1.106e-01
 
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.989      Charge balance
-                                       pe  =  11.278      Adjusted to redox equilibrium
+                                       pe  =  10.740      Adjusted to redox equilibrium
                         Activity of water  =   0.998
                  Ionic strength (mol/kgw)  =   7.138e-03
                        Mass of water (kg)  =   9.971e-01
                  Total alkalinity (eq/kg)  =   4.902e-03
                        Total CO2 (mol/kg)  =   5.840e-03
-                         Temperature (�C)  =  25.00
-                  Electrical balance (eq)  =   3.452e-13
+                         Temperature (°C)  =  25.00
+                  Electrical balance (eq)  =   3.295e-13
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
-                               Iterations  =  54 (155 overall)
+                               Iterations  =  81 (182 overall)
                                   Total H  = 1.110126e+02
                                   Total O  = 5.540996e+01
 
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm�/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
    H3O+            1.111e-07   1.027e-07    -6.954    -6.989    -0.034      0.00
    OH-             1.063e-07   9.713e-08    -6.973    -7.013    -0.039     (0)  
    H2O             5.556e+01   9.980e-01     1.745    -0.001     0.000     18.07
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -124.738  -124.737     0.001     (0)  
+   CH4             0.000e+00   0.000e+00  -120.436  -120.435     0.001     (0)  
 C(4)          5.840e-03
    HCO3-           4.703e-03   4.303e-03    -2.328    -2.366    -0.039     (0)  
    CO2             9.958e-04   9.974e-04    -3.002    -3.001     0.001     (0)  
@@ -8480,8 +8428,8 @@ C(4)          5.840e-03
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-   HC[18O]2O-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HCO[18O]2-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
+   HC[18O]2O-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    CO2[18O]-2      1.677e-08   1.175e-08    -7.776    -7.930    -0.155     (0)  
 Ca            2.451e-03
@@ -8490,17 +8438,17 @@ Ca            2.451e-03
    CaCO3           5.461e-06   5.470e-06    -5.263    -5.262     0.001     (0)  
    CaH[13C]O3+     1.109e-06   1.017e-06    -5.955    -5.993    -0.037     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    Ca[13C]O3       6.087e-08   6.097e-08    -7.216    -7.215     0.001     (0)  
    CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-H(0)          4.152e-40
-   H2              2.076e-40   2.079e-40   -39.683   -39.682     0.001     (0)  
-O(0)          1.925e-13
-   O2              9.587e-14   9.603e-14   -13.018   -13.018     0.001     (0)  
-   O[18O]          3.826e-16   3.832e-16   -15.417   -15.417     0.001     (0)  
+H(0)          4.942e-39
+   H2              2.471e-39   2.475e-39   -38.607   -38.606     0.001     (0)  
+O(0)          1.359e-15
+   O2              6.767e-16   6.779e-16   -15.170   -15.169     0.001     (0)  
+   O[18O]          2.700e-18   2.705e-18   -17.569   -17.568     0.001     (0)  
 [13C](-4)     0.000e+00
-   [13C]H4         0.000e+00   0.000e+00  -126.694  -126.693     0.001     (0)  
+   [13C]H4         0.000e+00   0.000e+00  -122.392  -122.391     0.001     (0)  
 [13C](4)      6.510e-05
    H[13C]O3-       5.251e-05   4.804e-05    -4.280    -4.318    -0.039     (0)  
    [13C]O2         1.102e-05   1.104e-05    -4.958    -4.957     0.001     (0)  
@@ -8510,82 +8458,82 @@ O(0)          1.925e-13
    H[13C][18O]O2-   1.048e-07   9.584e-08    -6.980    -7.018    -0.039     (0)  
    Ca[13C]O3       6.087e-08   6.097e-08    -7.216    -7.215     0.001     (0)  
    [13C]O[18O]     4.583e-08   4.590e-08    -7.339    -7.338     0.001     (0)  
-   [13C]O3-2       3.123e-08   2.187e-08    -7.505    -7.660    -0.155     (0)  
-   CaH[13C][18O]O2+   2.212e-09   2.029e-09    -8.655    -8.693    -0.037     (0)  
+   [13C]O3-2       3.123e-08   2.188e-08    -7.505    -7.660    -0.155     (0)  
    CaH[13C]O2[18O]+   2.212e-09   2.029e-09    -8.655    -8.693    -0.037     (0)  
    CaH[13C]O[18O]O+   2.212e-09   2.029e-09    -8.655    -8.693    -0.037     (0)  
+   CaH[13C][18O]O2+   2.212e-09   2.029e-09    -8.655    -8.693    -0.037     (0)  
    Ca[13C]O2[18O]   3.643e-10   3.649e-10    -9.438    -9.438     0.001     (0)  
-   H[13C][18O]O[18O]-   2.090e-10   1.912e-10    -9.680    -9.718    -0.039     (0)  
    H[13C]O[18O]2-   2.090e-10   1.912e-10    -9.680    -9.718    -0.039     (0)  
    H[13C][18O]2O-   2.090e-10   1.912e-10    -9.680    -9.718    -0.039     (0)  
+   H[13C][18O]O[18O]-   2.090e-10   1.912e-10    -9.680    -9.718    -0.039     (0)  
    [13C]O2[18O]-2   1.869e-10   1.309e-10    -9.728    -9.883    -0.155     (0)  
 [14C](-4)     0.000e+00
-   [14C]H4         0.000e+00   0.000e+00  -137.794  -137.793     0.001     (0)  
-[14C](4)      5.214e-16
-   H[14C]O3-       4.212e-16   3.853e-16   -15.376   -15.414    -0.039     (0)  
-   [14C]O2         8.763e-17   8.778e-17   -16.057   -16.057     0.001     (0)  
-   CaH[14C]O3+     8.893e-18   8.158e-18   -17.051   -17.088    -0.037     (0)  
-   H[14C][18O]O2-   8.403e-19   7.688e-19   -18.076   -18.114    -0.039     (0)  
-   H[14C]O2[18O]-   8.403e-19   7.688e-19   -18.076   -18.114    -0.039     (0)  
-   H[14C]O[18O]O-   8.403e-19   7.688e-19   -18.076   -18.114    -0.039     (0)  
-   Ca[14C]O3       4.875e-19   4.883e-19   -18.312   -18.311     0.001     (0)  
-   [14C]O[18O]     3.644e-19   3.650e-19   -18.438   -18.438     0.001     (0)  
-   [14C]O3-2       2.501e-19   1.752e-19   -18.602   -18.756    -0.155     (0)  
-   CaH[14C][18O]O2+   1.774e-20   1.628e-20   -19.751   -19.788    -0.037     (0)  
-   CaH[14C]O[18O]O+   1.774e-20   1.628e-20   -19.751   -19.788    -0.037     (0)  
-   CaH[14C]O2[18O]+   1.774e-20   1.628e-20   -19.751   -19.788    -0.037     (0)  
-   Ca[14C]O2[18O]   2.918e-21   2.923e-21   -20.535   -20.534     0.001     (0)  
-   H[14C][18O]O[18O]-   1.677e-21   1.534e-21   -20.776   -20.814    -0.039     (0)  
-   H[14C][18O]2O-   1.677e-21   1.534e-21   -20.776   -20.814    -0.039     (0)  
-   H[14C]O[18O]2-   1.677e-21   1.534e-21   -20.776   -20.814    -0.039     (0)  
-   [14C]O2[18O]-2   1.497e-21   1.049e-21   -20.825   -20.979    -0.155     (0)  
+   [14C]H4         0.000e+00   0.000e+00  -133.495  -133.494     0.001     (0)  
+[14C](4)      5.172e-16
+   H[14C]O3-       4.178e-16   3.823e-16   -15.379   -15.418    -0.039     (0)  
+   [14C]O2         8.694e-17   8.708e-17   -16.061   -16.060     0.001     (0)  
+   CaH[14C]O3+     8.823e-18   8.094e-18   -17.054   -17.092    -0.037     (0)  
+   H[14C]O2[18O]-   8.336e-19   7.627e-19   -18.079   -18.118    -0.039     (0)  
+   H[14C]O[18O]O-   8.336e-19   7.627e-19   -18.079   -18.118    -0.039     (0)  
+   H[14C][18O]O2-   8.336e-19   7.627e-19   -18.079   -18.118    -0.039     (0)  
+   Ca[14C]O3       4.837e-19   4.845e-19   -18.315   -18.315     0.001     (0)  
+   [14C]O[18O]     3.615e-19   3.621e-19   -18.442   -18.441     0.001     (0)  
+   [14C]O3-2       2.481e-19   1.738e-19   -18.605   -18.760    -0.155     (0)  
+   CaH[14C]O2[18O]+   1.760e-20   1.615e-20   -19.754   -19.792    -0.037     (0)  
+   CaH[14C]O[18O]O+   1.760e-20   1.615e-20   -19.754   -19.792    -0.037     (0)  
+   CaH[14C][18O]O2+   1.760e-20   1.615e-20   -19.754   -19.792    -0.037     (0)  
+   Ca[14C]O2[18O]   2.895e-21   2.900e-21   -20.538   -20.538     0.001     (0)  
+   H[14C]O[18O]2-   1.663e-21   1.522e-21   -20.779   -20.818    -0.039     (0)  
+   H[14C][18O]2O-   1.663e-21   1.522e-21   -20.779   -20.818    -0.039     (0)  
+   H[14C][18O]O[18O]-   1.663e-21   1.522e-21   -20.779   -20.818    -0.039     (0)  
+   [14C]O2[18O]-2   1.485e-21   1.040e-21   -20.828   -20.983    -0.155     (0)  
 [18O](-2)     1.109e-01
    H2[18O]         1.108e-01   1.991e-03    -0.955    -2.701    -1.746     (0)  
-   HC[18O]O2-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
    HCO2[18O]-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
+   HCO[18O]O-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
+   HC[18O]O2-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-[18O](0)      3.833e-16
-   O[18O]          3.826e-16   3.832e-16   -15.417   -15.417     0.001     (0)  
-   [18O]2          3.816e-19   3.823e-19   -18.418   -18.418     0.001     (0)  
+[18O](0)      2.706e-18
+   O[18O]          2.700e-18   2.705e-18   -17.569   -17.568     0.001     (0)  
+   [18O]2          2.694e-21   2.698e-21   -20.570   -20.569     0.001     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
   [13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
-  [13C]H4(g)     -123.83   -126.69   -2.86  [13C]H4
+  [13C]H4(g)     -119.53   -122.39   -2.86  [13C]H4
   [13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
   [13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
-  [14C][18O]2(g)  -19.95    -21.46   -1.50  [14C][18O]2
-  [14C]H4(g)     -134.93   -137.79   -2.86  [14C]H4
+  [14C][18O]2(g)  -19.96    -21.46   -1.50  [14C][18O]2
+  [14C]H4(g)     -130.63   -133.49   -2.86  [14C]H4
   [14C]O2(g)      -14.59    -16.06   -1.47  [14C]O2
   [14C]O[18O](g)  -16.97    -18.76   -1.79  [14C]O[18O]
-  [18O]2(g)       -16.13    -18.42   -2.29  [18O]2
+  [18O]2(g)       -18.28    -20.57   -2.29  [18O]2
   C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
   Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
   Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
   Ca[13C]O3(s)     -1.96      6.24    8.20  Ca[13C]O3
   Ca[13C]O[18O]2(s)  -6.86      0.84    7.69  Ca[13C]O[18O]2
-  Ca[14C][18O]3(s) -21.12    -12.96    8.15  Ca[14C][18O]3
-  Ca[14C]O2[18O](s) -15.26     -7.56    7.70  Ca[14C]O2[18O]
-  Ca[14C]O3(s)    -13.05     -4.86    8.19  Ca[14C]O3
-  Ca[14C]O[18O]2(s) -17.95    -10.26    7.69  Ca[14C]O[18O]2
+  Ca[14C][18O]3(s) -21.12    -12.97    8.15  Ca[14C][18O]3
+  Ca[14C]O2[18O](s) -15.27     -7.57    7.70  Ca[14C]O2[18O]
+  Ca[14C]O3(s)    -13.06     -4.87    8.19  Ca[14C]O3
+  Ca[14C]O[18O]2(s) -17.96    -10.27    7.69  Ca[14C]O[18O]2
   CaC[18O]3(s)     -8.07      0.09    8.16  CaC[18O]3
   CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
   CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
   Calcite          -0.01     -8.49   -8.48  CaCO3
-  CH4(g)         -121.88   -124.74   -2.86  CH4
+  CH4(g)         -117.57   -120.43   -2.86  CH4
   CO2(g)           -1.53     -3.00   -1.47  CO2
   CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-  H2(g)           -36.53    -39.68   -3.15  H2
+  H2(g)           -35.46    -38.61   -3.15  H2
   H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
   H2O(g)           -1.51     -0.00    1.51  H2O
-  O2(g)           -10.13    -13.02   -2.89  O2
-  O[18O](g)       -12.83    -15.72   -2.89  O[18O]
+  O2(g)           -12.28    -15.17   -2.89  O2
+  O[18O](g)       -14.98    -17.87   -2.89  O[18O]
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -8655,34 +8603,35 @@ Calcite                                     5.00e-04
                       Ca[13C]O2[18O](s)     3.39e-08     3.39e-08     6.77e-05
                       Ca[13C]O[18O]2(s)     6.95e-11     6.95e-11     1.39e-07
                        Ca[13C][18O]3(s)     4.75e-14     4.75e-14     9.51e-11
-                           Ca[14C]O3(s)     4.07e-17     4.07e-17     8.14e-14
-                      Ca[14C]O2[18O](s)     2.51e-19     2.51e-19     5.01e-16
-                      Ca[14C]O[18O]2(s)     5.14e-22     5.14e-22     1.03e-18
-                       Ca[14C][18O]3(s)     1.00e-27     0.00e+00     2.00e-24
+                           Ca[14C]O3(s)     4.04e-17     4.04e-17     8.08e-14
+                      Ca[14C]O2[18O](s)     2.49e-19     2.49e-19     4.97e-16
+                      Ca[14C]O[18O]2(s)     5.10e-22     5.10e-22     1.02e-18
+                       Ca[14C][18O]3(s)     3.49e-25     3.48e-25     6.98e-22
 
 --------------------------------Isotope Ratios---------------------------------
 
             Isotope Ratio	       Ratio	    Input Units
 
      R(18O)              	 1.99519e-03	        -4.9919  permil    
-     R(13C)              	 1.11482e-02	        -2.8608  permil    
-     R(14C)              	 8.22449e-14	         6.9943  pmc       
+     R(13C)              	 1.11483e-02	        -2.8506  permil    
+     R(14C)              	 8.15948e-14	          6.939  pmc       
      R(18O) H2O(l)       	 1.99519e-03	        -4.9934  permil    
      R(18O) OH-          	 1.92122e-03	        -41.881  permil    
      R(18O) H3O+         	 2.04132e-03	         18.014  permil    
-     R(18O) O2(aq)       	 1.99519e-03	        -4.9934  permil    
-     R(13C) CO2(aq)      	 1.10684e-02	        -9.9969  permil    
-     R(14C) CO2(aq)      	 8.10711e-14	         6.8945  pmc       
+     R(13C) CO2(aq)      	 1.10685e-02	        -9.9868  permil    
+     R(14C) CO2(aq)      	 8.04302e-14	           6.84  pmc       
      R(18O) CO2(aq)      	 2.07915e-03	          36.88  permil    
      R(18O) HCO3-        	 1.99519e-03	        -4.9934  permil    
-     R(13C) HCO3-        	 1.11647e-02	         -1.384  permil    
-     R(14C) HCO3-        	 8.24878e-14	         7.0149  pmc       
+     R(13C) HCO3-        	 1.11648e-02	        -1.3738  permil    
+     R(14C) HCO3-        	 8.18358e-14	         6.9595  pmc       
      R(18O) CO3-2        	 1.99519e-03	        -4.9934  permil    
-     R(13C) CO3-2        	 1.11487e-02	        -2.8171  permil    
-     R(14C) CO3-2        	 8.22513e-14	         6.9948  pmc       
+     R(13C) CO3-2        	 1.11488e-02	        -2.8069  permil    
+     R(14C) CO3-2        	 8.16011e-14	         6.9395  pmc       
+     R(13C) CH4(aq)      	 1.10685e-02	        -9.9868  permil    
+     R(14C) CH4(aq)      	 8.04302e-14	           6.84  pmc       
      R(18O) Calcite      	 2.05263e-03	         23.653  permil    
-     R(13C) Calcite      	 1.11868e-02	        0.59393  permil    
-     R(14C) Calcite      	 8.28149e-14	         7.0428  pmc       
+     R(13C) Calcite      	 1.11870e-02	        0.60412  permil    
+     R(14C) Calcite      	 8.21603e-14	         6.9871  pmc       
 
 --------------------------------Isotope Alphas---------------------------------
 
@@ -8692,14 +8641,15 @@ Calcite                                     5.00e-04
 
 Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
 Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
-Alpha 18O O2(aq)/H2O(l)                           1    -2.261e-09             0
 Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1   -2.4425e-12             0
+Alpha 18O HCO3-/H2O(l)                            1   -6.1062e-12             0
 Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
 Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1   -1.6698e-09             0
+Alpha 18O CO3-2/H2O(l)                            1   -1.6684e-09             0
 Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
 Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
+Alpha 13C CH4(aq)/CO2(aq)                         1    9.3259e-12             0
+Alpha 14C CH4(aq)/CO2(aq)                         1    1.1102e-11             0
 Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
 Alpha 13C Calcite/CO2(aq)                    1.0107        10.641        10.641
 Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
@@ -8711,51 +8661,51 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 	C                 5.840e-03   5.823e-03
 	Ca                2.451e-03   2.444e-03
 	[13C]             6.510e-05   6.491e-05
-	[14C]             4.803e-16   4.789e-16
+	[14C]             4.765e-16   4.751e-16
 	[18O]             1.109e-01   1.106e-01
 
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.989      Charge balance
-                                       pe  =  11.282      Adjusted to redox equilibrium
+                                       pe  =  -1.375      Adjusted to redox equilibrium
                         Activity of water  =   0.998
                  Ionic strength (mol/kgw)  =   7.138e-03
                        Mass of water (kg)  =   9.971e-01
                  Total alkalinity (eq/kg)  =   4.902e-03
                        Total CO2 (mol/kg)  =   5.840e-03
-                         Temperature (�C)  =  25.00
-                  Electrical balance (eq)  =   3.452e-13
+                         Temperature (°C)  =  25.00
+                  Electrical balance (eq)  =   3.295e-13
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
-                               Iterations  =  64
+                               Iterations  =  71
                                   Total H  = 1.110126e+02
                                   Total O  = 5.540996e+01
 
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm�/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
    H3O+            1.111e-07   1.027e-07    -6.954    -6.989    -0.034      0.00
    OH-             1.063e-07   9.713e-08    -6.973    -7.013    -0.039     (0)  
    H2O             5.556e+01   9.980e-01     1.745    -0.001     0.000     18.07
-C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -124.767  -124.766     0.001     (0)  
+C(-4)         3.093e-24
+   CH4             3.093e-24   3.099e-24   -23.510   -23.509     0.001     (0)  
 C(4)          5.840e-03
    HCO3-           4.703e-03   4.303e-03    -2.328    -2.366    -0.039     (0)  
    CO2             9.958e-04   9.974e-04    -3.002    -3.001     0.001     (0)  
    CaHCO3+         9.932e-05   9.111e-05    -4.003    -4.040    -0.037     (0)  
+   HCO2[18O]-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
    HCO[18O]O-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
    HC[18O]O2-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
-   HCO2[18O]-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
    CaCO3           5.461e-06   5.470e-06    -5.263    -5.262     0.001     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CO3-2           2.801e-06   1.962e-06    -5.553    -5.707    -0.155     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-   HC[18O]2O-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HCO[18O]2-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
+   HC[18O]2O-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    CO2[18O]-2      1.677e-08   1.175e-08    -7.776    -7.930    -0.155     (0)  
 Ca            2.451e-03
@@ -8764,87 +8714,87 @@ Ca            2.451e-03
    CaCO3           5.461e-06   5.470e-06    -5.263    -5.262     0.001     (0)  
    CaH[13C]O3+     1.109e-06   1.017e-06    -5.955    -5.993    -0.037     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    Ca[13C]O3       6.088e-08   6.098e-08    -7.216    -7.215     0.001     (0)  
    CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-H(0)          4.083e-40
-   H2              2.042e-40   2.045e-40   -39.690   -39.689     0.001     (0)  
-O(0)          1.990e-13
-   O2              9.912e-14   9.928e-14   -13.004   -13.003     0.001     (0)  
-   O[18O]          3.955e-16   3.962e-16   -15.403   -15.402     0.001     (0)  
-[13C](-4)     0.000e+00
-   [13C]H4         0.000e+00   0.000e+00  -126.723  -126.722     0.001     (0)  
+H(0)          8.421e-15
+   H2              4.211e-15   4.218e-15   -14.376   -14.375     0.001     (0)  
+O(0)          0.000e+00
+   O2              0.000e+00   0.000e+00   -63.633   -63.632     0.001     (0)  
+   O[18O]          0.000e+00   0.000e+00   -66.032   -66.031     0.001     (0)  
+[13C](-4)     3.424e-26
+   [13C]H4         3.424e-26   3.430e-26   -25.465   -25.465     0.001     (0)  
 [13C](4)      6.510e-05
    H[13C]O3-       5.251e-05   4.804e-05    -4.280    -4.318    -0.039     (0)  
    [13C]O2         1.102e-05   1.104e-05    -4.958    -4.957     0.001     (0)  
    CaH[13C]O3+     1.109e-06   1.017e-06    -5.955    -5.993    -0.037     (0)  
-   H[13C]O[18O]O-   1.048e-07   9.585e-08    -6.980    -7.018    -0.039     (0)  
-   H[13C][18O]O2-   1.048e-07   9.585e-08    -6.980    -7.018    -0.039     (0)  
-   H[13C]O2[18O]-   1.048e-07   9.585e-08    -6.980    -7.018    -0.039     (0)  
+   H[13C]O2[18O]-   1.048e-07   9.586e-08    -6.980    -7.018    -0.039     (0)  
+   H[13C]O[18O]O-   1.048e-07   9.586e-08    -6.980    -7.018    -0.039     (0)  
+   H[13C][18O]O2-   1.048e-07   9.586e-08    -6.980    -7.018    -0.039     (0)  
    Ca[13C]O3       6.088e-08   6.098e-08    -7.216    -7.215     0.001     (0)  
    [13C]O[18O]     4.583e-08   4.591e-08    -7.339    -7.338     0.001     (0)  
    [13C]O3-2       3.123e-08   2.188e-08    -7.505    -7.660    -0.155     (0)  
-   CaH[13C]O2[18O]+   2.212e-09   2.030e-09    -8.655    -8.693    -0.037     (0)  
-   CaH[13C]O[18O]O+   2.212e-09   2.030e-09    -8.655    -8.693    -0.037     (0)  
-   CaH[13C][18O]O2+   2.212e-09   2.030e-09    -8.655    -8.693    -0.037     (0)  
+   CaH[13C]O2[18O]+   2.213e-09   2.030e-09    -8.655    -8.693    -0.037     (0)  
+   CaH[13C]O[18O]O+   2.213e-09   2.030e-09    -8.655    -8.693    -0.037     (0)  
+   CaH[13C][18O]O2+   2.213e-09   2.030e-09    -8.655    -8.693    -0.037     (0)  
    Ca[13C]O2[18O]   3.644e-10   3.650e-10    -9.438    -9.438     0.001     (0)  
-   H[13C][18O]O[18O]-   2.090e-10   1.912e-10    -9.680    -9.718    -0.039     (0)  
    H[13C]O[18O]2-   2.090e-10   1.912e-10    -9.680    -9.718    -0.039     (0)  
    H[13C][18O]2O-   2.090e-10   1.912e-10    -9.680    -9.718    -0.039     (0)  
+   H[13C][18O]O[18O]-   2.090e-10   1.912e-10    -9.680    -9.718    -0.039     (0)  
    [13C]O2[18O]-2   1.869e-10   1.310e-10    -9.728    -9.883    -0.155     (0)  
-[14C](-4)     0.000e+00
-   [14C]H4         0.000e+00   0.000e+00  -137.858  -137.857     0.001     (0)  
-[14C](4)      4.803e-16
-   H[14C]O3-       3.880e-16   3.550e-16   -15.411   -15.450    -0.039     (0)  
-   [14C]O2         8.073e-17   8.086e-17   -16.093   -16.092     0.001     (0)  
-   CaH[14C]O3+     8.193e-18   7.516e-18   -17.087   -17.124    -0.037     (0)  
-   H[14C][18O]O2-   7.741e-19   7.082e-19   -18.111   -18.150    -0.039     (0)  
-   H[14C]O2[18O]-   7.741e-19   7.082e-19   -18.111   -18.150    -0.039     (0)  
-   H[14C]O[18O]O-   7.741e-19   7.082e-19   -18.111   -18.150    -0.039     (0)  
-   Ca[14C]O3       4.491e-19   4.499e-19   -18.348   -18.347     0.001     (0)  
-   [14C]O[18O]     3.357e-19   3.363e-19   -18.474   -18.473     0.001     (0)  
-   [14C]O3-2       2.304e-19   1.614e-19   -18.638   -18.792    -0.155     (0)  
-   CaH[14C][18O]O2+   1.635e-20   1.500e-20   -19.787   -19.824    -0.037     (0)  
-   CaH[14C]O[18O]O+   1.635e-20   1.500e-20   -19.787   -19.824    -0.037     (0)  
-   CaH[14C]O2[18O]+   1.635e-20   1.500e-20   -19.787   -19.824    -0.037     (0)  
-   Ca[14C]O2[18O]   2.688e-21   2.693e-21   -20.571   -20.570     0.001     (0)  
-   H[14C][18O]2O-   1.544e-21   1.413e-21   -20.811   -20.850    -0.039     (0)  
-   H[14C]O[18O]2-   1.544e-21   1.413e-21   -20.811   -20.850    -0.039     (0)  
-   H[14C][18O]O[18O]-   1.544e-21   1.413e-21   -20.811   -20.850    -0.039     (0)  
-   [14C]O2[18O]-2   1.379e-21   9.661e-22   -20.860   -21.015    -0.155     (0)  
+[14C](-4)     2.488e-37
+   [14C]H4         2.488e-37   2.492e-37   -36.604   -36.603     0.001     (0)  
+[14C](4)      4.765e-16
+   H[14C]O3-       3.849e-16   3.521e-16   -15.415   -15.453    -0.039     (0)  
+   [14C]O2         8.009e-17   8.022e-17   -16.096   -16.096     0.001     (0)  
+   CaH[14C]O3+     8.128e-18   7.456e-18   -17.090   -17.127    -0.037     (0)  
+   H[14C]O2[18O]-   7.680e-19   7.026e-19   -18.115   -18.153    -0.039     (0)  
+   H[14C]O[18O]O-   7.680e-19   7.026e-19   -18.115   -18.153    -0.039     (0)  
+   H[14C][18O]O2-   7.680e-19   7.026e-19   -18.115   -18.153    -0.039     (0)  
+   Ca[14C]O3       4.456e-19   4.463e-19   -18.351   -18.350     0.001     (0)  
+   [14C]O[18O]     3.330e-19   3.336e-19   -18.477   -18.477     0.001     (0)  
+   [14C]O3-2       2.286e-19   1.601e-19   -18.641   -18.796    -0.155     (0)  
+   CaH[14C]O2[18O]+   1.622e-20   1.488e-20   -19.790   -19.827    -0.037     (0)  
+   CaH[14C]O[18O]O+   1.622e-20   1.488e-20   -19.790   -19.827    -0.037     (0)  
+   CaH[14C][18O]O2+   1.622e-20   1.488e-20   -19.790   -19.827    -0.037     (0)  
+   Ca[14C]O2[18O]   2.667e-21   2.671e-21   -20.574   -20.573     0.001     (0)  
+   H[14C]O[18O]2-   1.532e-21   1.402e-21   -20.815   -20.853    -0.039     (0)  
+   H[14C][18O]2O-   1.532e-21   1.402e-21   -20.815   -20.853    -0.039     (0)  
+   H[14C][18O]O[18O]-   1.532e-21   1.402e-21   -20.815   -20.853    -0.039     (0)  
+   [14C]O2[18O]-2   1.368e-21   9.585e-22   -20.864   -21.018    -0.155     (0)  
 [18O](-2)     1.109e-01
    H2[18O]         1.108e-01   1.991e-03    -0.955    -2.701    -1.746     (0)  
-   HC[18O]O2-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
    HCO2[18O]-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
+   HCO[18O]O-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
+   HC[18O]O2-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-[18O](0)      3.963e-16
-   O[18O]          3.955e-16   3.962e-16   -15.403   -15.402     0.001     (0)  
-   [18O]2          3.946e-19   3.952e-19   -18.404   -18.403     0.001     (0)  
+   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+[18O](0)      0.000e+00
+   O[18O]          0.000e+00   0.000e+00   -66.032   -66.031     0.001     (0)  
+   [18O]2          0.000e+00   0.000e+00   -69.033   -69.032     0.001     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
   [13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
-  [13C]H4(g)     -123.86   -126.72   -2.86  [13C]H4
+  [13C]H4(g)      -22.60    -25.46   -2.86  [13C]H4
   [13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
   [13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
-  [14C][18O]2(g)  -19.99    -21.49   -1.50  [14C][18O]2
-  [14C]H4(g)     -135.00   -137.86   -2.86  [14C]H4
-  [14C]O2(g)      -14.62    -16.09   -1.47  [14C]O2
-  [14C]O[18O](g)  -17.01    -18.79   -1.79  [14C]O[18O]
-  [18O]2(g)       -16.11    -18.40   -2.29  [18O]2
+  [14C][18O]2(g)  -19.99    -21.50   -1.50  [14C][18O]2
+  [14C]H4(g)      -33.74    -36.60   -2.86  [14C]H4
+  [14C]O2(g)      -14.63    -16.10   -1.47  [14C]O2
+  [14C]O[18O](g)  -17.01    -18.80   -1.79  [14C]O[18O]
+  [18O]2(g)       -66.74    -69.03   -2.29  [18O]2
   C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
   Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
   Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
   Ca[13C]O3(s)     -1.96      6.24    8.20  Ca[13C]O3
   Ca[13C]O[18O]2(s)  -6.86      0.84    7.69  Ca[13C]O[18O]2
-  Ca[14C][18O]3(s) -21.15    -13.00    8.15  Ca[14C][18O]3
+  Ca[14C][18O]3(s) -21.16    -13.00    8.15  Ca[14C][18O]3
   Ca[14C]O2[18O](s) -15.30     -7.60    7.70  Ca[14C]O2[18O]
   Ca[14C]O3(s)    -13.09     -4.90    8.19  Ca[14C]O3
   Ca[14C]O[18O]2(s) -17.99    -10.30    7.69  Ca[14C]O[18O]2
@@ -8852,14 +8802,14 @@ O(0)          1.990e-13
   CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
   CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
   Calcite          -0.01     -8.49   -8.48  CaCO3
-  CH4(g)         -121.91   -124.77   -2.86  CH4
+  CH4(g)          -20.65    -23.51   -2.86  CH4
   CO2(g)           -1.53     -3.00   -1.47  CO2
   CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-  H2(g)           -36.54    -39.69   -3.15  H2
+  H2(g)           -11.22    -14.37   -3.15  H2
   H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
   H2O(g)           -1.51     -0.00    1.51  H2O
-  O2(g)           -10.11    -13.00   -2.89  O2
-  O[18O](g)       -12.81    -15.70   -2.89  O[18O]
+  O2(g)           -60.74    -63.63   -2.89  O2
+  O[18O](g)       -63.44    -66.33   -2.89  O[18O]
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -8883,12 +8833,6 @@ Beginning of batch-reaction calculations.
 
 Reaction step 1.
 
-WARNING: Maximum iterations exceeded, 100
-
-WARNING: Numerical method failed with this set of convergence parameters.
-
-WARNING: Trying reduced tolerance 1e-16 ...
-
 Using solution 1.	Solution after simulation 38.
 Using solid solution assemblage 1.	With [14C]
 Using reaction 1.	
@@ -8935,34 +8879,34 @@ Calcite                                     5.00e-04
                       Ca[13C]O2[18O](s)     3.39e-08     3.39e-08     6.77e-05
                       Ca[13C]O[18O]2(s)     6.95e-11     6.95e-11     1.39e-07
                        Ca[13C][18O]3(s)     4.76e-14     4.76e-14     9.51e-11
-                           Ca[14C]O3(s)     3.75e-17     3.75e-17     7.50e-14
-                      Ca[14C]O2[18O](s)     2.31e-19     2.31e-19     4.62e-16
-                      Ca[14C]O[18O]2(s)     4.74e-22     4.74e-22     9.48e-19
-                       Ca[14C][18O]3(s)     1.01e-27     1.00e-29     2.02e-24
+                           Ca[14C]O3(s)     3.72e-17     3.72e-17     7.44e-14
+                      Ca[14C]O2[18O](s)     2.29e-19     2.29e-19     4.58e-16
+                      Ca[14C]O[18O]2(s)     4.70e-22     4.70e-22     9.40e-19
+                       Ca[14C][18O]3(s)     3.22e-25     3.21e-25     6.43e-22
 
 --------------------------------Isotope Ratios---------------------------------
 
             Isotope Ratio	       Ratio	    Input Units
 
      R(18O)              	 1.99519e-03	        -4.9918  permil    
-     R(13C)              	 1.11495e-02	        -2.7451  permil    
-     R(14C)              	 7.57664e-14	         6.4433  pmc       
+     R(13C)              	 1.11496e-02	        -2.7358  permil    
+     R(14C)              	 7.51675e-14	         6.3924  pmc       
      R(18O) H2O(l)       	 1.99519e-03	        -4.9933  permil    
      R(18O) OH-          	 1.92122e-03	        -41.881  permil    
      R(18O) H3O+         	 2.04132e-03	         18.015  permil    
      R(18O) O2(aq)       	 1.99519e-03	        -4.9933  permil    
-     R(13C) CO2(aq)      	 1.10697e-02	        -9.8821  permil    
-     R(14C) CO2(aq)      	 7.46850e-14	         6.3514  pmc       
+     R(13C) CO2(aq)      	 1.10698e-02	        -9.8728  permil    
+     R(14C) CO2(aq)      	 7.40947e-14	         6.3012  pmc       
      R(18O) CO2(aq)      	 2.07915e-03	         36.881  permil    
      R(18O) HCO3-        	 1.99519e-03	        -4.9933  permil    
-     R(13C) HCO3-        	 1.11660e-02	        -1.2682  permil    
-     R(14C) HCO3-        	 7.59902e-14	         6.4624  pmc       
+     R(13C) HCO3-        	 1.11661e-02	        -1.2588  permil    
+     R(14C) HCO3-        	 7.53895e-14	         6.4113  pmc       
      R(18O) CO3-2        	 1.99519e-03	        -4.9933  permil    
-     R(13C) CO3-2        	 1.11500e-02	        -2.7014  permil    
-     R(14C) CO3-2        	 7.57722e-14	         6.4438  pmc       
+     R(13C) CO3-2        	 1.11501e-02	        -2.6921  permil    
+     R(14C) CO3-2        	 7.51733e-14	         6.3929  pmc       
      R(18O) Calcite      	 2.05263e-03	         23.653  permil    
-     R(13C) Calcite      	 1.11881e-02	        0.70997  permil    
-     R(14C) Calcite      	 7.62915e-14	          6.488  pmc       
+     R(13C) Calcite      	 1.11882e-02	        0.71937  permil    
+     R(14C) Calcite      	 7.56884e-14	         6.4367  pmc       
 
 --------------------------------Isotope Alphas---------------------------------
 
@@ -8972,12 +8916,12 @@ Calcite                                     5.00e-04
 
 Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
 Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
-Alpha 18O O2(aq)/H2O(l)                           1   -2.2554e-09             0
+Alpha 18O O2(aq)/H2O(l)                           1   -2.2675e-09             0
 Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1   -1.1102e-12             0
+Alpha 18O HCO3-/H2O(l)                            1   -6.1062e-12             0
 Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
 Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1   -1.6704e-09             0
+Alpha 18O CO3-2/H2O(l)                            1   -1.6194e-09             0
 Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
 Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
 Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
@@ -8991,42 +8935,42 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 	C                 5.840e-03   5.823e-03
 	Ca                2.451e-03   2.444e-03
 	[13C]             6.511e-05   6.492e-05
-	[14C]             4.425e-16   4.412e-16
+	[14C]             4.390e-16   4.377e-16
 	[18O]             1.109e-01   1.106e-01
 
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.989      Charge balance
-                                       pe  =  11.266      Adjusted to redox equilibrium
+                                       pe  =  11.034      Adjusted to redox equilibrium
                         Activity of water  =   0.998
                  Ionic strength (mol/kgw)  =   7.138e-03
                        Mass of water (kg)  =   9.971e-01
                  Total alkalinity (eq/kg)  =   4.902e-03
                        Total CO2 (mol/kg)  =   5.840e-03
-                         Temperature (�C)  =  25.00
-                  Electrical balance (eq)  =   3.452e-13
+                         Temperature (°C)  =  25.00
+                  Electrical balance (eq)  =   3.296e-13
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
-                               Iterations  =  67 (168 overall)
+                               Iterations  = 100
                                   Total H  = 1.110126e+02
                                   Total O  = 5.540996e+01
 
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm�/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
    H3O+            1.111e-07   1.027e-07    -6.954    -6.989    -0.034      0.00
    OH-             1.063e-07   9.713e-08    -6.973    -7.013    -0.039     (0)  
    H2O             5.556e+01   9.980e-01     1.745    -0.001     0.000     18.07
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -124.640  -124.640     0.001     (0)  
+   CH4             0.000e+00   0.000e+00  -122.787  -122.786     0.001     (0)  
 C(4)          5.840e-03
    HCO3-           4.703e-03   4.303e-03    -2.328    -2.366    -0.039     (0)  
    CO2             9.958e-04   9.974e-04    -3.002    -3.001     0.001     (0)  
    CaHCO3+         9.932e-05   9.111e-05    -4.003    -4.040    -0.037     (0)  
-   HC[18O]O2-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
    HCO2[18O]-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
    HCO[18O]O-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
+   HC[18O]O2-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
    CaCO3           5.461e-06   5.470e-06    -5.263    -5.262     0.001     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CO3-2           2.801e-06   1.962e-06    -5.553    -5.707    -0.155     (0)  
@@ -9034,8 +8978,8 @@ C(4)          5.840e-03
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-   HC[18O]2O-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HCO[18O]2-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
+   HC[18O]2O-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    CO2[18O]-2      1.677e-08   1.175e-08    -7.776    -7.930    -0.155     (0)  
 Ca            2.451e-03
@@ -9044,102 +8988,102 @@ Ca            2.451e-03
    CaCO3           5.461e-06   5.470e-06    -5.263    -5.262     0.001     (0)  
    CaH[13C]O3+     1.109e-06   1.017e-06    -5.955    -5.993    -0.037     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    Ca[13C]O3       6.089e-08   6.099e-08    -7.215    -7.215     0.001     (0)  
    CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-H(0)          4.392e-40
-   H2              2.196e-40   2.200e-40   -39.658   -39.658     0.001     (0)  
-O(0)          1.720e-13
-   O2              8.566e-14   8.580e-14   -13.067   -13.067     0.001     (0)  
-   O[18O]          3.418e-16   3.424e-16   -15.466   -15.465     0.001     (0)  
+H(0)          1.277e-39
+   H2              6.384e-40   6.394e-40   -39.195   -39.194     0.001     (0)  
+O(0)          2.036e-14
+   O2              1.014e-14   1.015e-14   -13.994   -13.993     0.001     (0)  
+   O[18O]          4.045e-17   4.052e-17   -16.393   -16.392     0.001     (0)  
 [13C](-4)     0.000e+00
-   [13C]H4         0.000e+00   0.000e+00  -126.596  -126.595     0.001     (0)  
+   [13C]H4         0.000e+00   0.000e+00  -124.742  -124.742     0.001     (0)  
 [13C](4)      6.511e-05
    H[13C]O3-       5.252e-05   4.805e-05    -4.280    -4.318    -0.039     (0)  
    [13C]O2         1.102e-05   1.104e-05    -4.958    -4.957     0.001     (0)  
    CaH[13C]O3+     1.109e-06   1.017e-06    -5.955    -5.993    -0.037     (0)  
-   H[13C][18O]O2-   1.048e-07   9.587e-08    -6.980    -7.018    -0.039     (0)  
    H[13C]O2[18O]-   1.048e-07   9.587e-08    -6.980    -7.018    -0.039     (0)  
    H[13C]O[18O]O-   1.048e-07   9.587e-08    -6.980    -7.018    -0.039     (0)  
+   H[13C][18O]O2-   1.048e-07   9.587e-08    -6.980    -7.018    -0.039     (0)  
    Ca[13C]O3       6.089e-08   6.099e-08    -7.215    -7.215     0.001     (0)  
    [13C]O[18O]     4.584e-08   4.591e-08    -7.339    -7.338     0.001     (0)  
    [13C]O3-2       3.123e-08   2.188e-08    -7.505    -7.660    -0.155     (0)  
+   CaH[13C]O2[18O]+   2.213e-09   2.030e-09    -8.655    -8.693    -0.037     (0)  
    CaH[13C]O[18O]O+   2.213e-09   2.030e-09    -8.655    -8.693    -0.037     (0)  
    CaH[13C][18O]O2+   2.213e-09   2.030e-09    -8.655    -8.693    -0.037     (0)  
-   CaH[13C]O2[18O]+   2.213e-09   2.030e-09    -8.655    -8.693    -0.037     (0)  
    Ca[13C]O2[18O]   3.644e-10   3.650e-10    -9.438    -9.438     0.001     (0)  
-   H[13C][18O]O[18O]-   2.091e-10   1.913e-10    -9.680    -9.718    -0.039     (0)  
    H[13C]O[18O]2-   2.091e-10   1.913e-10    -9.680    -9.718    -0.039     (0)  
    H[13C][18O]2O-   2.091e-10   1.913e-10    -9.680    -9.718    -0.039     (0)  
+   H[13C][18O]O[18O]-   2.091e-10   1.913e-10    -9.680    -9.718    -0.039     (0)  
    [13C]O2[18O]-2   1.869e-10   1.310e-10    -9.728    -9.883    -0.155     (0)  
 [14C](-4)     0.000e+00
-   [14C]H4         0.000e+00   0.000e+00  -137.767  -137.766     0.001     (0)  
-[14C](4)      4.425e-16
-   H[14C]O3-       3.574e-16   3.270e-16   -15.447   -15.485    -0.039     (0)  
-   [14C]O2         7.437e-17   7.449e-17   -16.129   -16.128     0.001     (0)  
-   CaH[14C]O3+     7.548e-18   6.924e-18   -17.122   -17.160    -0.037     (0)  
-   H[14C][18O]O2-   7.131e-19   6.524e-19   -18.147   -18.185    -0.039     (0)  
-   H[14C]O2[18O]-   7.131e-19   6.524e-19   -18.147   -18.185    -0.039     (0)  
-   H[14C]O[18O]O-   7.131e-19   6.524e-19   -18.147   -18.185    -0.039     (0)  
-   Ca[14C]O3       4.138e-19   4.144e-19   -18.383   -18.383     0.001     (0)  
-   [14C]O[18O]     3.093e-19   3.098e-19   -18.510   -18.509     0.001     (0)  
-   [14C]O3-2       2.123e-19   1.487e-19   -18.673   -18.828    -0.155     (0)  
-   CaH[14C][18O]O2+   1.506e-20   1.381e-20   -19.822   -19.860    -0.037     (0)  
-   CaH[14C]O[18O]O+   1.506e-20   1.381e-20   -19.822   -19.860    -0.037     (0)  
-   CaH[14C]O2[18O]+   1.506e-20   1.381e-20   -19.822   -19.860    -0.037     (0)  
-   Ca[14C]O2[18O]   2.477e-21   2.481e-21   -20.606   -20.605     0.001     (0)  
-   H[14C]O[18O]2-   1.423e-21   1.302e-21   -20.847   -20.885    -0.039     (0)  
-   H[14C][18O]O[18O]-   1.423e-21   1.302e-21   -20.847   -20.885    -0.039     (0)  
-   H[14C][18O]2O-   1.423e-21   1.302e-21   -20.847   -20.885    -0.039     (0)  
-   [14C]O2[18O]-2   1.270e-21   8.900e-22   -20.896   -21.051    -0.155     (0)  
+   [14C]H4         0.000e+00   0.000e+00  -135.917  -135.916     0.001     (0)  
+[14C](4)      4.390e-16
+   H[14C]O3-       3.546e-16   3.244e-16   -15.450   -15.489    -0.039     (0)  
+   [14C]O2         7.378e-17   7.390e-17   -16.132   -16.131     0.001     (0)  
+   CaH[14C]O3+     7.488e-18   6.869e-18   -17.126   -17.163    -0.037     (0)  
+   H[14C]O2[18O]-   7.075e-19   6.473e-19   -18.150   -18.189    -0.039     (0)  
+   H[14C]O[18O]O-   7.075e-19   6.473e-19   -18.150   -18.189    -0.039     (0)  
+   H[14C][18O]O2-   7.075e-19   6.473e-19   -18.150   -18.189    -0.039     (0)  
+   Ca[14C]O3       4.105e-19   4.112e-19   -18.387   -18.386     0.001     (0)  
+   [14C]O[18O]     3.068e-19   3.073e-19   -18.513   -18.512     0.001     (0)  
+   [14C]O3-2       2.106e-19   1.475e-19   -18.677   -18.831    -0.155     (0)  
+   CaH[14C]O2[18O]+   1.494e-20   1.370e-20   -19.826   -19.863    -0.037     (0)  
+   CaH[14C]O[18O]O+   1.494e-20   1.370e-20   -19.826   -19.863    -0.037     (0)  
+   CaH[14C][18O]O2+   1.494e-20   1.370e-20   -19.826   -19.863    -0.037     (0)  
+   Ca[14C]O2[18O]   2.457e-21   2.461e-21   -20.610   -20.609     0.001     (0)  
+   H[14C]O[18O]2-   1.412e-21   1.291e-21   -20.850   -20.889    -0.039     (0)  
+   H[14C][18O]2O-   1.412e-21   1.291e-21   -20.850   -20.889    -0.039     (0)  
+   H[14C][18O]O[18O]-   1.412e-21   1.291e-21   -20.850   -20.889    -0.039     (0)  
+   [14C]O2[18O]-2   1.260e-21   8.830e-22   -20.899   -21.054    -0.155     (0)  
 [18O](-2)     1.109e-01
    H2[18O]         1.108e-01   1.991e-03    -0.955    -2.701    -1.746     (0)  
-   HC[18O]O2-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
    HCO2[18O]-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
+   HCO[18O]O-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
+   HC[18O]O2-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-[18O](0)      3.425e-16
-   O[18O]          3.418e-16   3.424e-16   -15.466   -15.465     0.001     (0)  
-   [18O]2          3.410e-19   3.416e-19   -18.467   -18.467     0.001     (0)  
+[18O](0)      4.053e-17
+   O[18O]          4.045e-17   4.052e-17   -16.393   -16.392     0.001     (0)  
+   [18O]2          4.035e-20   4.042e-20   -19.394   -19.393     0.001     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
   [13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
-  [13C]H4(g)     -123.74   -126.60   -2.86  [13C]H4
+  [13C]H4(g)     -121.88   -124.74   -2.86  [13C]H4
   [13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
   [13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
-  [14C][18O]2(g)  -20.02    -21.53   -1.50  [14C][18O]2
-  [14C]H4(g)     -134.91   -137.77   -2.86  [14C]H4
+  [14C][18O]2(g)  -20.03    -21.53   -1.50  [14C][18O]2
+  [14C]H4(g)     -133.06   -135.92   -2.86  [14C]H4
   [14C]O2(g)      -14.66    -16.13   -1.47  [14C]O2
   [14C]O[18O](g)  -17.04    -18.83   -1.79  [14C]O[18O]
-  [18O]2(g)       -16.18    -18.47   -2.29  [18O]2
+  [18O]2(g)       -17.10    -19.39   -2.29  [18O]2
   C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
   Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
   Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
   Ca[13C]O3(s)     -1.96      6.24    8.20  Ca[13C]O3
   Ca[13C]O[18O]2(s)  -6.86      0.84    7.69  Ca[13C]O[18O]2
-  Ca[14C][18O]3(s) -21.19    -13.03    8.15  Ca[14C][18O]3
-  Ca[14C]O2[18O](s) -15.34     -7.63    7.70  Ca[14C]O2[18O]
-  Ca[14C]O3(s)    -13.13     -4.93    8.19  Ca[14C]O3
-  Ca[14C]O[18O]2(s) -18.02    -10.33    7.69  Ca[14C]O[18O]2
+  Ca[14C][18O]3(s) -21.19    -13.04    8.15  Ca[14C][18O]3
+  Ca[14C]O2[18O](s) -15.34     -7.64    7.70  Ca[14C]O2[18O]
+  Ca[14C]O3(s)    -13.13     -4.94    8.19  Ca[14C]O3
+  Ca[14C]O[18O]2(s) -18.03    -10.34    7.69  Ca[14C]O[18O]2
   CaC[18O]3(s)     -8.07      0.09    8.16  CaC[18O]3
   CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
   CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
   Calcite          -0.01     -8.49   -8.48  CaCO3
-  CH4(g)         -121.78   -124.64   -2.86  CH4
+  CH4(g)         -119.93   -122.79   -2.86  CH4
   CO2(g)           -1.53     -3.00   -1.47  CO2
   CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-  H2(g)           -36.51    -39.66   -3.15  H2
+  H2(g)           -36.04    -39.19   -3.15  H2
   H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
   H2O(g)           -1.51     -0.00    1.51  H2O
-  O2(g)           -10.17    -13.07   -2.89  O2
-  O[18O](g)       -12.87    -15.77   -2.89  O[18O]
+  O2(g)           -11.10    -13.99   -2.89  O2
+  O[18O](g)       -13.80    -16.69   -2.89  O[18O]
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -9163,12 +9107,6 @@ Beginning of batch-reaction calculations.
 
 Reaction step 1.
 
-WARNING: Maximum iterations exceeded, 100
-
-WARNING: Numerical method failed with this set of convergence parameters.
-
-WARNING: Trying reduced tolerance 1e-16 ...
-
 Using solution 1.	Solution after simulation 39.
 Using solid solution assemblage 1.	With [14C]
 Using reaction 1.	
@@ -9215,34 +9153,34 @@ Calcite                                     5.00e-04
                       Ca[13C]O2[18O](s)     3.39e-08     3.39e-08     6.77e-05
                       Ca[13C]O[18O]2(s)     6.95e-11     6.95e-11     1.39e-07
                        Ca[13C][18O]3(s)     4.76e-14     4.76e-14     9.51e-11
-                           Ca[14C]O3(s)     3.45e-17     3.45e-17     6.91e-14
-                      Ca[14C]O2[18O](s)     2.13e-19     2.13e-19     4.25e-16
-                      Ca[14C]O[18O]2(s)     4.37e-22     4.37e-22     8.73e-19
-                       Ca[14C][18O]3(s)     1.01e-27     1.00e-29     2.02e-24
+                           Ca[14C]O3(s)     3.43e-17     3.43e-17     6.85e-14
+                      Ca[14C]O2[18O](s)     2.11e-19     2.11e-19     4.22e-16
+                      Ca[14C]O[18O]2(s)     4.33e-22     4.33e-22     8.66e-19
+                       Ca[14C][18O]3(s)     2.96e-25     2.95e-25     5.93e-22
 
 --------------------------------Isotope Ratios---------------------------------
 
             Isotope Ratio	       Ratio	    Input Units
 
      R(18O)              	 1.99519e-03	        -4.9916  permil    
-     R(13C)              	 1.11507e-02	        -2.6386  permil    
-     R(14C)              	 6.97982e-14	         5.9358  pmc       
+     R(13C)              	 1.11508e-02	        -2.6299  permil    
+     R(14C)              	 6.92465e-14	         5.8889  pmc       
      R(18O) H2O(l)       	 1.99519e-03	        -4.9932  permil    
      R(18O) OH-          	 1.92122e-03	         -41.88  permil    
      R(18O) H3O+         	 2.04132e-03	         18.015  permil    
      R(18O) O2(aq)       	 1.99519e-03	        -4.9932  permil    
-     R(13C) CO2(aq)      	 1.10709e-02	        -9.7763  permil    
-     R(14C) CO2(aq)      	 6.88020e-14	         5.8511  pmc       
+     R(13C) CO2(aq)      	 1.10710e-02	        -9.7677  permil    
+     R(14C) CO2(aq)      	 6.82581e-14	         5.8048  pmc       
      R(18O) CO2(aq)      	 2.07915e-03	         36.881  permil    
      R(18O) HCO3-        	 1.99519e-03	        -4.9932  permil    
-     R(13C) HCO3-        	 1.11672e-02	        -1.1614  permil    
-     R(14C) HCO3-        	 7.00043e-14	         5.9533  pmc       
+     R(13C) HCO3-        	 1.11673e-02	        -1.1528  permil    
+     R(14C) HCO3-        	 6.94510e-14	         5.9063  pmc       
      R(18O) CO3-2        	 1.99519e-03	        -4.9932  permil    
-     R(13C) CO3-2        	 1.11512e-02	        -2.5949  permil    
-     R(14C) CO3-2        	 6.98036e-14	         5.9362  pmc       
+     R(13C) CO3-2        	 1.11513e-02	        -2.5862  permil    
+     R(14C) CO3-2        	 6.92518e-14	         5.8893  pmc       
      R(18O) Calcite      	 2.05263e-03	         23.653  permil    
-     R(13C) Calcite      	 1.11893e-02	         0.8169  permil    
-     R(14C) Calcite      	 7.02819e-14	         5.9769  pmc       
+     R(13C) Calcite      	 1.11894e-02	        0.82557  permil    
+     R(14C) Calcite      	 6.97264e-14	         5.9297  pmc       
 
 --------------------------------Isotope Alphas---------------------------------
 
@@ -9252,12 +9190,12 @@ Calcite                                     5.00e-04
 
 Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
 Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
-Alpha 18O O2(aq)/H2O(l)                           1   -2.2512e-09             0
+Alpha 18O O2(aq)/H2O(l)                           1    -2.241e-09             0
 Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1    -4.996e-12             0
+Alpha 18O HCO3-/H2O(l)                            1   -2.7756e-12             0
 Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
 Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1   -1.6426e-09             0
+Alpha 18O CO3-2/H2O(l)                            1    -1.758e-09             0
 Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
 Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
 Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
@@ -9271,35 +9209,35 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 	C                 5.840e-03   5.823e-03
 	Ca                2.451e-03   2.444e-03
 	[13C]             6.512e-05   6.493e-05
-	[14C]             4.076e-16   4.064e-16
+	[14C]             4.044e-16   4.032e-16
 	[18O]             1.109e-01   1.106e-01
 
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.989      Charge balance
-                                       pe  =  11.235      Adjusted to redox equilibrium
+                                       pe  =  11.084      Adjusted to redox equilibrium
                         Activity of water  =   0.998
                  Ionic strength (mol/kgw)  =   7.138e-03
                        Mass of water (kg)  =   9.971e-01
                  Total alkalinity (eq/kg)  =   4.902e-03
                        Total CO2 (mol/kg)  =   5.840e-03
-                         Temperature (�C)  =  25.00
-                  Electrical balance (eq)  =   3.452e-13
+                         Temperature (°C)  =  25.00
+                  Electrical balance (eq)  =   3.295e-13
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
-                               Iterations  =  61 (162 overall)
+                               Iterations  =  70
                                   Total H  = 1.110126e+02
                                   Total O  = 5.540996e+01
 
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm�/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
    H3O+            1.111e-07   1.027e-07    -6.954    -6.989    -0.034      0.00
    OH-             1.063e-07   9.713e-08    -6.973    -7.013    -0.039     (0)  
    H2O             5.556e+01   9.980e-01     1.745    -0.001     0.000     18.07
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -124.389  -124.389     0.001     (0)  
+   CH4             0.000e+00   0.000e+00  -123.182  -123.181     0.001     (0)  
 C(4)          5.840e-03
    HCO3-           4.703e-03   4.303e-03    -2.328    -2.366    -0.039     (0)  
    CO2             9.958e-04   9.974e-04    -3.002    -3.001     0.001     (0)  
@@ -9311,11 +9249,11 @@ C(4)          5.840e-03
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CO3-2           2.801e-06   1.962e-06    -5.553    -5.707    -0.155     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-   HC[18O]2O-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HCO[18O]2-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
+   HC[18O]2O-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    CO2[18O]-2      1.677e-08   1.175e-08    -7.776    -7.930    -0.155     (0)  
 Ca            2.451e-03
@@ -9324,19 +9262,19 @@ Ca            2.451e-03
    CaCO3           5.461e-06   5.470e-06    -5.263    -5.262     0.001     (0)  
    CaH[13C]O3+     1.109e-06   1.017e-06    -5.955    -5.992    -0.037     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    Ca[13C]O3       6.089e-08   6.099e-08    -7.215    -7.215     0.001     (0)  
    CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-H(0)          5.075e-40
-   H2              2.537e-40   2.542e-40   -39.596   -39.595     0.001     (0)  
-O(0)          1.288e-13
-   O2              6.416e-14   6.427e-14   -13.193   -13.192     0.001     (0)  
-   O[18O]          2.560e-16   2.565e-16   -15.592   -15.591     0.001     (0)  
+H(0)          1.017e-39
+   H2              5.084e-40   5.093e-40   -39.294   -39.293     0.001     (0)  
+O(0)          3.209e-14
+   O2              1.598e-14   1.601e-14   -13.796   -13.796     0.001     (0)  
+   O[18O]          6.377e-17   6.388e-17   -16.195   -16.195     0.001     (0)  
 [13C](-4)     0.000e+00
-   [13C]H4         0.000e+00   0.000e+00  -126.345  -126.344     0.001     (0)  
+   [13C]H4         0.000e+00   0.000e+00  -125.138  -125.137     0.001     (0)  
 [13C](4)      6.512e-05
-   H[13C]O3-       5.252e-05   4.805e-05    -4.280    -4.318    -0.039     (0)  
+   H[13C]O3-       5.253e-05   4.805e-05    -4.280    -4.318    -0.039     (0)  
    [13C]O2         1.102e-05   1.104e-05    -4.958    -4.957     0.001     (0)  
    CaH[13C]O3+     1.109e-06   1.017e-06    -5.955    -5.992    -0.037     (0)  
    H[13C]O2[18O]-   1.048e-07   9.588e-08    -6.980    -7.018    -0.039     (0)  
@@ -9345,66 +9283,66 @@ O(0)          1.288e-13
    Ca[13C]O3       6.089e-08   6.099e-08    -7.215    -7.215     0.001     (0)  
    [13C]O[18O]     4.584e-08   4.592e-08    -7.339    -7.338     0.001     (0)  
    [13C]O3-2       3.124e-08   2.188e-08    -7.505    -7.660    -0.155     (0)  
-   CaH[13C][18O]O2+   2.213e-09   2.030e-09    -8.655    -8.692    -0.037     (0)  
    CaH[13C]O2[18O]+   2.213e-09   2.030e-09    -8.655    -8.692    -0.037     (0)  
    CaH[13C]O[18O]O+   2.213e-09   2.030e-09    -8.655    -8.692    -0.037     (0)  
+   CaH[13C][18O]O2+   2.213e-09   2.030e-09    -8.655    -8.692    -0.037     (0)  
    Ca[13C]O2[18O]   3.645e-10   3.651e-10    -9.438    -9.438     0.001     (0)  
-   H[13C][18O]O[18O]-   2.091e-10   1.913e-10    -9.680    -9.718    -0.039     (0)  
    H[13C]O[18O]2-   2.091e-10   1.913e-10    -9.680    -9.718    -0.039     (0)  
    H[13C][18O]2O-   2.091e-10   1.913e-10    -9.680    -9.718    -0.039     (0)  
+   H[13C][18O]O[18O]-   2.091e-10   1.913e-10    -9.680    -9.718    -0.039     (0)  
    [13C]O2[18O]-2   1.870e-10   1.310e-10    -9.728    -9.883    -0.155     (0)  
 [14C](-4)     0.000e+00
-   [14C]H4         0.000e+00   0.000e+00  -137.552  -137.551     0.001     (0)  
-[14C](4)      4.076e-16
-   H[14C]O3-       3.293e-16   3.012e-16   -15.482   -15.521    -0.039     (0)  
-   [14C]O2         6.851e-17   6.863e-17   -16.164   -16.164     0.001     (0)  
-   CaH[14C]O3+     6.953e-18   6.378e-18   -17.158   -17.195    -0.037     (0)  
-   H[14C][18O]O2-   6.569e-19   6.010e-19   -18.182   -18.221    -0.039     (0)  
-   H[14C]O2[18O]-   6.569e-19   6.010e-19   -18.182   -18.221    -0.039     (0)  
-   H[14C]O[18O]O-   6.569e-19   6.010e-19   -18.182   -18.221    -0.039     (0)  
-   Ca[14C]O3       3.812e-19   3.818e-19   -18.419   -18.418     0.001     (0)  
-   [14C]O[18O]     2.849e-19   2.854e-19   -18.545   -18.545     0.001     (0)  
-   [14C]O3-2       1.955e-19   1.370e-19   -18.709   -18.863    -0.155     (0)  
-   CaH[14C][18O]O2+   1.387e-20   1.273e-20   -19.858   -19.895    -0.037     (0)  
-   CaH[14C]O[18O]O+   1.387e-20   1.273e-20   -19.858   -19.895    -0.037     (0)  
-   CaH[14C]O2[18O]+   1.387e-20   1.273e-20   -19.858   -19.895    -0.037     (0)  
-   Ca[14C]O2[18O]   2.281e-21   2.285e-21   -20.642   -20.641     0.001     (0)  
-   H[14C][18O]O[18O]-   1.311e-21   1.199e-21   -20.882   -20.921    -0.039     (0)  
-   H[14C][18O]2O-   1.311e-21   1.199e-21   -20.882   -20.921    -0.039     (0)  
-   H[14C]O[18O]2-   1.311e-21   1.199e-21   -20.882   -20.921    -0.039     (0)  
-   [14C]O2[18O]-2   1.170e-21   8.199e-22   -20.932   -21.086    -0.155     (0)  
+   [14C]H4         0.000e+00   0.000e+00  -136.348  -136.347     0.001     (0)  
+[14C](4)      4.044e-16
+   H[14C]O3-       3.267e-16   2.989e-16   -15.486   -15.525    -0.039     (0)  
+   [14C]O2         6.797e-17   6.808e-17   -16.168   -16.167     0.001     (0)  
+   CaH[14C]O3+     6.898e-18   6.328e-18   -17.161   -17.199    -0.037     (0)  
+   H[14C]O2[18O]-   6.518e-19   5.963e-19   -18.186   -18.225    -0.039     (0)  
+   H[14C]O[18O]O-   6.518e-19   5.963e-19   -18.186   -18.225    -0.039     (0)  
+   H[14C][18O]O2-   6.518e-19   5.963e-19   -18.186   -18.225    -0.039     (0)  
+   Ca[14C]O3       3.782e-19   3.788e-19   -18.422   -18.422     0.001     (0)  
+   [14C]O[18O]     2.826e-19   2.831e-19   -18.549   -18.548     0.001     (0)  
+   [14C]O3-2       1.940e-19   1.359e-19   -18.712   -18.867    -0.155     (0)  
+   CaH[14C]O2[18O]+   1.376e-20   1.263e-20   -19.861   -19.899    -0.037     (0)  
+   CaH[14C]O[18O]O+   1.376e-20   1.263e-20   -19.861   -19.899    -0.037     (0)  
+   CaH[14C][18O]O2+   1.376e-20   1.263e-20   -19.861   -19.899    -0.037     (0)  
+   Ca[14C]O2[18O]   2.263e-21   2.267e-21   -20.645   -20.645     0.001     (0)  
+   H[14C]O[18O]2-   1.300e-21   1.190e-21   -20.886   -20.925    -0.039     (0)  
+   H[14C][18O]2O-   1.300e-21   1.190e-21   -20.886   -20.925    -0.039     (0)  
+   H[14C][18O]O[18O]-   1.300e-21   1.190e-21   -20.886   -20.925    -0.039     (0)  
+   [14C]O2[18O]-2   1.161e-21   8.134e-22   -20.935   -21.090    -0.155     (0)  
 [18O](-2)     1.109e-01
    H2[18O]         1.108e-01   1.991e-03    -0.955    -2.701    -1.746     (0)  
-   HC[18O]O2-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
    HCO2[18O]-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
+   HCO[18O]O-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
+   HC[18O]O2-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-[18O](0)      2.566e-16
-   O[18O]          2.560e-16   2.565e-16   -15.592   -15.591     0.001     (0)  
-   [18O]2          2.554e-19   2.558e-19   -18.593   -18.592     0.001     (0)  
+   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+[18O](0)      6.390e-17
+   O[18O]          6.377e-17   6.388e-17   -16.195   -16.195     0.001     (0)  
+   [18O]2          6.362e-20   6.372e-20   -19.196   -19.196     0.001     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
   [13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
-  [13C]H4(g)     -123.48   -126.34   -2.86  [13C]H4
+  [13C]H4(g)     -122.28   -125.14   -2.86  [13C]H4
   [13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
   [13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
-  [14C][18O]2(g)  -20.06    -21.56   -1.50  [14C][18O]2
-  [14C]H4(g)     -134.69   -137.55   -2.86  [14C]H4
-  [14C]O2(g)      -14.69    -16.16   -1.47  [14C]O2
-  [14C]O[18O](g)  -17.08    -18.86   -1.79  [14C]O[18O]
-  [18O]2(g)       -16.30    -18.59   -2.29  [18O]2
+  [14C][18O]2(g)  -20.06    -21.57   -1.50  [14C][18O]2
+  [14C]H4(g)     -133.49   -136.35   -2.86  [14C]H4
+  [14C]O2(g)      -14.70    -16.17   -1.47  [14C]O2
+  [14C]O[18O](g)  -17.08    -18.87   -1.79  [14C]O[18O]
+  [18O]2(g)       -16.91    -19.20   -2.29  [18O]2
   C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
   Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
   Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
   Ca[13C]O3(s)     -1.96      6.24    8.20  Ca[13C]O3
   Ca[13C]O[18O]2(s)  -6.86      0.84    7.69  Ca[13C]O[18O]2
-  Ca[14C][18O]3(s) -21.22    -13.07    8.15  Ca[14C][18O]3
+  Ca[14C][18O]3(s) -21.23    -13.07    8.15  Ca[14C][18O]3
   Ca[14C]O2[18O](s) -15.37     -7.67    7.70  Ca[14C]O2[18O]
   Ca[14C]O3(s)    -13.16     -4.97    8.19  Ca[14C]O3
   Ca[14C]O[18O]2(s) -18.06    -10.37    7.69  Ca[14C]O[18O]2
@@ -9412,14 +9350,14 @@ O(0)          1.288e-13
   CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
   CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
   Calcite          -0.01     -8.49   -8.48  CaCO3
-  CH4(g)         -121.53   -124.39   -2.86  CH4
+  CH4(g)         -120.32   -123.18   -2.86  CH4
   CO2(g)           -1.53     -3.00   -1.47  CO2
   CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-  H2(g)           -36.44    -39.59   -3.15  H2
+  H2(g)           -36.14    -39.29   -3.15  H2
   H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
   H2O(g)           -1.51     -0.00    1.51  H2O
-  O2(g)           -10.30    -13.19   -2.89  O2
-  O[18O](g)       -13.00    -15.89   -2.89  O[18O]
+  O2(g)           -10.90    -13.80   -2.89  O2
+  O[18O](g)       -13.60    -16.50   -2.89  O[18O]
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -9486,43 +9424,43 @@ Calcite added:             0
 
 Solid solution                Component        Moles  Delta moles   Mole fract
 
-Calcite                                     4.94e-04
-                                Calcite     4.91e-04     4.91e-04     9.94e-01
-                          CaCO2[18O](s)     3.02e-06     3.02e-06     6.12e-03
-                          CaCO[18O]2(s)     6.21e-09     6.21e-09     1.26e-05
-                           CaC[18O]3(s)     4.25e-12     4.25e-12     8.59e-09
-                           Ca[13C]O3(s)     1.00e-27     0.00e+00     2.02e-24
-                      Ca[13C]O2[18O](s)     3.67e-08     3.67e-08     7.43e-05
-                      Ca[13C]O[18O]2(s)     7.53e-11     7.53e-11     1.52e-07
-                       Ca[13C][18O]3(s)     5.16e-14     5.16e-14     1.04e-10
-                           Ca[14C]O3(s)     3.18e-17     3.18e-17     6.43e-14
-                      Ca[14C]O2[18O](s)     1.96e-19     1.96e-19     3.96e-16
-                      Ca[14C]O[18O]2(s)     4.02e-22     4.02e-22     8.13e-19
-                       Ca[14C][18O]3(s)     2.75e-25     2.74e-25     5.56e-22
+Calcite                                     5.00e-04
+                                Calcite     4.91e-04     4.91e-04     9.83e-01
+                          CaCO2[18O](s)     3.03e-06     3.03e-06     6.05e-03
+                          CaCO[18O]2(s)     6.21e-09     6.21e-09     1.24e-05
+                           CaC[18O]3(s)     4.25e-12     4.25e-12     8.50e-09
+                           Ca[13C]O3(s)     5.50e-06     5.50e-06     1.10e-02
+                      Ca[13C]O2[18O](s)     3.39e-08     3.39e-08     6.77e-05
+                      Ca[13C]O[18O]2(s)     6.95e-11     6.95e-11     1.39e-07
+                       Ca[13C][18O]3(s)     4.76e-14     4.76e-14     9.51e-11
+                           Ca[14C]O3(s)     3.16e-17     3.16e-17     6.31e-14
+                      Ca[14C]O2[18O](s)     1.94e-19     1.94e-19     3.89e-16
+                      Ca[14C]O[18O]2(s)     3.99e-22     3.99e-22     7.98e-19
+                       Ca[14C][18O]3(s)     2.73e-25     2.72e-25     5.46e-22
 
 --------------------------------Isotope Ratios---------------------------------
 
             Isotope Ratio	       Ratio	    Input Units
 
-     R(18O)              	 1.99519e-03	        -4.9918  permil    
-     R(13C)              	 1.20951e-02	         81.836  permil    
-     R(14C)              	 6.43002e-14	         5.4682  pmc       
-     R(18O) H2O(l)       	 1.99519e-03	        -4.9933  permil    
-     R(18O) OH-          	 1.92122e-03	        -41.881  permil    
-     R(18O) H3O+         	 2.04132e-03	         18.014  permil    
-     R(18O) O2(aq)       	 1.99519e-03	        -4.9933  permil    
-     R(13C) CO2(aq)      	 1.20085e-02	         74.084  permil    
-     R(14C) CO2(aq)      	 6.33813e-14	         5.3901  pmc       
+     R(18O)              	 1.99519e-03	        -4.9915  permil    
+     R(13C)              	 1.11519e-02	        -2.5324  permil    
+     R(14C)              	 6.37918e-14	          5.425  pmc       
+     R(18O) H2O(l)       	 1.99519e-03	         -4.993  permil    
+     R(18O) OH-          	 1.92122e-03	         -41.88  permil    
+     R(18O) H3O+         	 2.04132e-03	         18.015  permil    
+     R(18O) O2(aq)       	 1.99519e-03	         -4.993  permil    
+     R(13C) CO2(aq)      	 1.10721e-02	        -9.6709  permil    
+     R(14C) CO2(aq)      	 6.28814e-14	         5.3476  pmc       
      R(18O) CO2(aq)      	 2.07915e-03	         36.881  permil    
-     R(18O) HCO3-        	 1.99519e-03	        -4.9933  permil    
-     R(13C) HCO3-        	 1.21129e-02	         83.428  permil    
-     R(14C) HCO3-        	 6.44889e-14	         5.4843  pmc       
-     R(18O) CO3-2        	 1.99519e-03	        -4.9933  permil    
-     R(13C) CO3-2        	 1.20956e-02	         81.873  permil    
-     R(14C) CO3-2        	 6.43039e-14	         5.4685  pmc       
-     R(18O) Calcite      	 2.07744e-03	         36.026  permil    
-     R(13C) Calcite      	 7.44321e-05	        -993.34  permil    
-     R(14C) Calcite      	 6.47446e-14	          5.506  pmc       
+     R(18O) HCO3-        	 1.99519e-03	         -4.993  permil    
+     R(13C) HCO3-        	 1.11684e-02	        -1.0551  permil    
+     R(14C) HCO3-        	 6.39802e-14	          5.441  pmc       
+     R(18O) CO3-2        	 1.99519e-03	         -4.993  permil    
+     R(13C) CO3-2        	 1.11524e-02	        -2.4887  permil    
+     R(14C) CO3-2        	 6.37967e-14	         5.4254  pmc       
+     R(18O) Calcite      	 2.05263e-03	         23.653  permil    
+     R(13C) Calcite      	 1.11905e-02	        0.92343  permil    
+     R(14C) Calcite      	 6.42339e-14	         5.4626  pmc       
 
 --------------------------------Isotope Alphas---------------------------------
 
@@ -9532,16 +9470,16 @@ Calcite                                     4.94e-04
 
 Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
 Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
-Alpha 18O O2(aq)/H2O(l)                           1   -2.2586e-09             0
+Alpha 18O O2(aq)/H2O(l)                           1   -2.2811e-09             0
 Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1    -4.996e-12             0
+Alpha 18O HCO3-/H2O(l)                            1   -1.7764e-12             0
 Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
 Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1   -1.5365e-09             0
+Alpha 18O CO3-2/H2O(l)                            1    -1.753e-09             0
 Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
 Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
-Alpha 18O Calcite/H2O(l)                     1.0412        40.398        28.383
-Alpha 13C Calcite/CO2(aq)                 0.0061983       -5083.5        10.641
+Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
+Alpha 13C Calcite/CO2(aq)                    1.0107        10.641        10.641
 Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 
 -----------------------------Solution composition------------------------------
@@ -9549,160 +9487,157 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 	Elements           Molality       Moles
 
 	C                 5.840e-03   5.823e-03
-	Ca                2.457e-03   2.450e-03
-	[13C]             7.064e-05   7.043e-05
-	[14C]             3.755e-16   3.744e-16
+	Ca                2.451e-03   2.444e-03
+	[13C]             6.513e-05   6.494e-05
+	[14C]             3.725e-16   3.714e-16
 	[18O]             1.109e-01   1.106e-01
 
 ----------------------------Description of solution----------------------------
 
-                                       pH  =   6.992      Charge balance
-                                       pe  =  11.225      Adjusted to redox equilibrium
+                                       pH  =   6.989      Charge balance
+                                       pe  =  10.786      Adjusted to redox equilibrium
                         Activity of water  =   0.998
-                 Ionic strength (mol/kgw)  =   7.154e-03
+                 Ionic strength (mol/kgw)  =   7.138e-03
                        Mass of water (kg)  =   9.971e-01
-                 Total alkalinity (eq/kg)  =   4.914e-03
+                 Total alkalinity (eq/kg)  =   4.902e-03
                        Total CO2 (mol/kg)  =   5.840e-03
-                         Temperature (�C)  =  25.00
-                  Electrical balance (eq)  =   3.452e-13
+                         Temperature (°C)  =  25.00
+                  Electrical balance (eq)  =   3.295e-13
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
-                               Iterations  =  62 (163 overall)
+                               Iterations  = 163 (264 overall)
                                   Total H  = 1.110126e+02
-                                  Total O  = 5.540998e+01
+                                  Total O  = 5.540996e+01
 
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm�/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
-   H3O+            1.103e-07   1.018e-07    -6.958    -6.992    -0.035      0.00
-   OH-             1.072e-07   9.789e-08    -6.970    -7.009    -0.039     (0)  
+   H3O+            1.111e-07   1.027e-07    -6.954    -6.989    -0.034      0.00
+   OH-             1.063e-07   9.713e-08    -6.973    -7.013    -0.039     (0)  
    H2O             5.556e+01   9.980e-01     1.745    -0.001     0.000     18.07
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -124.341  -124.341     0.001     (0)  
+   CH4             0.000e+00   0.000e+00  -120.803  -120.802     0.001     (0)  
 C(4)          5.840e-03
-   HCO3-           4.710e-03   4.309e-03    -2.327    -2.366    -0.039     (0)  
-   CO2             9.893e-04   9.909e-04    -3.005    -3.004     0.001     (0)  
-   CaHCO3+         9.965e-05   9.140e-05    -4.002    -4.039    -0.038     (0)  
-   HCO[18O]O-      9.397e-06   8.596e-06    -5.027    -5.066    -0.039     (0)  
-   HC[18O]O2-      9.397e-06   8.596e-06    -5.027    -5.066    -0.039     (0)  
-   HCO2[18O]-      9.397e-06   8.596e-06    -5.027    -5.066    -0.039     (0)  
-   CaCO3           5.521e-06   5.530e-06    -5.258    -5.257     0.001     (0)  
-   CO[18O]         4.114e-06   4.120e-06    -5.386    -5.385     0.001     (0)  
-   CO3-2           2.828e-06   1.980e-06    -5.549    -5.703    -0.155     (0)  
-   CaHCO2[18O]+    1.988e-07   1.824e-07    -6.702    -6.739    -0.038     (0)  
-   CaHCO[18O]O+    1.988e-07   1.824e-07    -6.702    -6.739    -0.038     (0)  
-   CaHC[18O]O2+    1.988e-07   1.824e-07    -6.702    -6.739    -0.038     (0)  
-   CaCO2[18O]      3.305e-08   3.310e-08    -7.481    -7.480     0.001     (0)  
-   HC[18O]2O-      1.875e-08   1.715e-08    -7.727    -7.766    -0.039     (0)  
-   HCO[18O]2-      1.875e-08   1.715e-08    -7.727    -7.766    -0.039     (0)  
-   HC[18O]O[18O]-   1.875e-08   1.715e-08    -7.727    -7.766    -0.039     (0)  
-   CO2[18O]-2      1.693e-08   1.185e-08    -7.771    -7.926    -0.155     (0)  
-Ca            2.457e-03
-   Ca+2            2.350e-03   1.662e-03    -2.629    -2.779    -0.150     (0)  
-   CaHCO3+         9.965e-05   9.140e-05    -4.002    -4.039    -0.038     (0)  
-   CaCO3           5.521e-06   5.530e-06    -5.258    -5.257     0.001     (0)  
-   CaH[13C]O3+     1.207e-06   1.107e-06    -5.918    -5.956    -0.038     (0)  
-   CaHCO2[18O]+    1.988e-07   1.824e-07    -6.702    -6.739    -0.038     (0)  
-   CaHC[18O]O2+    1.988e-07   1.824e-07    -6.702    -6.739    -0.038     (0)  
-   CaHCO[18O]O+    1.988e-07   1.824e-07    -6.702    -6.739    -0.038     (0)  
-   Ca[13C]O3       6.678e-08   6.689e-08    -7.175    -7.175     0.001     (0)  
-   CaCO2[18O]      3.305e-08   3.310e-08    -7.481    -7.480     0.001     (0)  
-H(0)          5.226e-40
-   H2              2.613e-40   2.617e-40   -39.583   -39.582     0.001     (0)  
-O(0)          1.215e-13
-   O2              6.051e-14   6.061e-14   -13.218   -13.217     0.001     (0)  
-   O[18O]          2.415e-16   2.419e-16   -15.617   -15.616     0.001     (0)  
+   HCO3-           4.703e-03   4.303e-03    -2.328    -2.366    -0.039     (0)  
+   CO2             9.958e-04   9.974e-04    -3.002    -3.001     0.001     (0)  
+   CaHCO3+         9.932e-05   9.111e-05    -4.003    -4.040    -0.037     (0)  
+   HCO2[18O]-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
+   HCO[18O]O-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
+   HC[18O]O2-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
+   CaCO3           5.461e-06   5.470e-06    -5.263    -5.262     0.001     (0)  
+   CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
+   CO3-2           2.801e-06   1.962e-06    -5.553    -5.707    -0.155     (0)  
+   CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
+   HCO[18O]2-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
+   HC[18O]2O-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
+   HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
+   CO2[18O]-2      1.677e-08   1.175e-08    -7.776    -7.930    -0.155     (0)  
+Ca            2.451e-03
+   Ca+2            2.345e-03   1.659e-03    -2.630    -2.780    -0.150     (0)  
+   CaHCO3+         9.932e-05   9.111e-05    -4.003    -4.040    -0.037     (0)  
+   CaCO3           5.461e-06   5.470e-06    -5.263    -5.262     0.001     (0)  
+   CaH[13C]O3+     1.109e-06   1.018e-06    -5.955    -5.992    -0.037     (0)  
+   CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   Ca[13C]O3       6.090e-08   6.100e-08    -7.215    -7.215     0.001     (0)  
+   CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
+H(0)          4.000e-39
+   H2              2.000e-39   2.003e-39   -38.699   -38.698     0.001     (0)  
+O(0)          2.074e-15
+   O2              1.033e-15   1.035e-15   -14.986   -14.985     0.001     (0)  
+   O[18O]          4.122e-18   4.129e-18   -17.385   -17.384     0.001     (0)  
 [13C](-4)     0.000e+00
-   [13C]H4         0.000e+00   0.000e+00  -126.262  -126.261     0.001     (0)  
-[13C](4)      7.064e-05
-   H[13C]O3-       5.705e-05   5.219e-05    -4.244    -4.282    -0.039     (0)  
-   [13C]O2         1.188e-05   1.190e-05    -4.925    -4.924     0.001     (0)  
-   CaH[13C]O3+     1.207e-06   1.107e-06    -5.918    -5.956    -0.038     (0)  
-   H[13C]O[18O]O-   1.138e-07   1.041e-07    -6.944    -6.982    -0.039     (0)  
-   H[13C][18O]O2-   1.138e-07   1.041e-07    -6.944    -6.982    -0.039     (0)  
-   H[13C]O2[18O]-   1.138e-07   1.041e-07    -6.944    -6.982    -0.039     (0)  
-   Ca[13C]O3       6.678e-08   6.689e-08    -7.175    -7.175     0.001     (0)  
-   [13C]O[18O]     4.940e-08   4.948e-08    -7.306    -7.306     0.001     (0)  
-   [13C]O3-2       3.420e-08   2.395e-08    -7.466    -7.621    -0.155     (0)  
-   CaH[13C]O2[18O]+   2.408e-09   2.209e-09    -8.618    -8.656    -0.038     (0)  
-   CaH[13C]O[18O]O+   2.408e-09   2.209e-09    -8.618    -8.656    -0.038     (0)  
-   CaH[13C][18O]O2+   2.408e-09   2.209e-09    -8.618    -8.656    -0.038     (0)  
-   Ca[13C]O2[18O]   3.997e-10   4.004e-10    -9.398    -9.398     0.001     (0)  
-   H[13C][18O]O[18O]-   2.271e-10   2.078e-10    -9.644    -9.682    -0.039     (0)  
-   H[13C]O[18O]2-   2.271e-10   2.078e-10    -9.644    -9.682    -0.039     (0)  
-   H[13C][18O]2O-   2.271e-10   2.078e-10    -9.644    -9.682    -0.039     (0)  
-   [13C]O2[18O]-2   2.047e-10   1.434e-10    -9.689    -9.844    -0.155     (0)  
+   [13C]H4         0.000e+00   0.000e+00  -122.759  -122.758     0.001     (0)  
+[13C](4)      6.513e-05
+   H[13C]O3-       5.253e-05   4.806e-05    -4.280    -4.318    -0.039     (0)  
+   [13C]O2         1.103e-05   1.104e-05    -4.958    -4.957     0.001     (0)  
+   CaH[13C]O3+     1.109e-06   1.018e-06    -5.955    -5.992    -0.037     (0)  
+   H[13C]O2[18O]-   1.048e-07   9.589e-08    -6.980    -7.018    -0.039     (0)  
+   H[13C]O[18O]O-   1.048e-07   9.589e-08    -6.980    -7.018    -0.039     (0)  
+   H[13C][18O]O2-   1.048e-07   9.589e-08    -6.980    -7.018    -0.039     (0)  
+   Ca[13C]O3       6.090e-08   6.100e-08    -7.215    -7.215     0.001     (0)  
+   [13C]O[18O]     4.585e-08   4.592e-08    -7.339    -7.338     0.001     (0)  
+   [13C]O3-2       3.124e-08   2.188e-08    -7.505    -7.660    -0.155     (0)  
+   CaH[13C]O2[18O]+   2.213e-09   2.030e-09    -8.655    -8.692    -0.037     (0)  
+   CaH[13C]O[18O]O+   2.213e-09   2.030e-09    -8.655    -8.692    -0.037     (0)  
+   CaH[13C][18O]O2+   2.213e-09   2.030e-09    -8.655    -8.692    -0.037     (0)  
+   Ca[13C]O2[18O]   3.645e-10   3.651e-10    -9.438    -9.438     0.001     (0)  
+   H[13C]O[18O]2-   2.091e-10   1.913e-10    -9.680    -9.718    -0.039     (0)  
+   H[13C][18O]2O-   2.091e-10   1.913e-10    -9.680    -9.718    -0.039     (0)  
+   H[13C][18O]O[18O]-   2.091e-10   1.913e-10    -9.680    -9.718    -0.039     (0)  
+   [13C]O2[18O]-2   1.870e-10   1.310e-10    -9.728    -9.883    -0.155     (0)  
 [14C](-4)     0.000e+00
-   [14C]H4         0.000e+00   0.000e+00  -137.539  -137.539     0.001     (0)  
-[14C](4)      3.755e-16
-   H[14C]O3-       3.037e-16   2.779e-16   -15.518   -15.556    -0.039     (0)  
-   [14C]O2         6.270e-17   6.280e-17   -16.203   -16.202     0.001     (0)  
-   CaH[14C]O3+     6.426e-18   5.894e-18   -17.192   -17.230    -0.038     (0)  
-   H[14C][18O]O2-   6.060e-19   5.544e-19   -18.218   -18.256    -0.039     (0)  
-   H[14C]O2[18O]-   6.060e-19   5.544e-19   -18.218   -18.256    -0.039     (0)  
-   H[14C]O[18O]O-   6.060e-19   5.544e-19   -18.218   -18.256    -0.039     (0)  
-   Ca[14C]O3       3.550e-19   3.556e-19   -18.450   -18.449     0.001     (0)  
-   [14C]O[18O]     2.607e-19   2.612e-19   -18.584   -18.583     0.001     (0)  
-   [14C]O3-2       1.818e-19   1.273e-19   -18.740   -18.895    -0.155     (0)  
-   CaH[14C]O[18O]O+   1.282e-20   1.176e-20   -19.892   -19.930    -0.038     (0)  
-   CaH[14C]O2[18O]+   1.282e-20   1.176e-20   -19.892   -19.930    -0.038     (0)  
-   CaH[14C][18O]O2+   1.282e-20   1.176e-20   -19.892   -19.930    -0.038     (0)  
-   Ca[14C]O2[18O]   2.125e-21   2.129e-21   -20.673   -20.672     0.001     (0)  
-   H[14C][18O]2O-   1.209e-21   1.106e-21   -20.918   -20.956    -0.039     (0)  
-   H[14C]O[18O]2-   1.209e-21   1.106e-21   -20.918   -20.956    -0.039     (0)  
-   H[14C][18O]O[18O]-   1.209e-21   1.106e-21   -20.918   -20.956    -0.039     (0)  
-   [14C]O2[18O]-2   1.088e-21   7.622e-22   -20.963   -21.118    -0.155     (0)  
+   [14C]H4         0.000e+00   0.000e+00  -134.004  -134.004     0.001     (0)  
+[14C](4)      3.725e-16
+   H[14C]O3-       3.009e-16   2.753e-16   -15.522   -15.560    -0.039     (0)  
+   [14C]O2         6.262e-17   6.272e-17   -16.203   -16.203     0.001     (0)  
+   CaH[14C]O3+     6.355e-18   5.829e-18   -17.197   -17.234    -0.037     (0)  
+   H[14C]O2[18O]-   6.004e-19   5.493e-19   -18.222   -18.260    -0.039     (0)  
+   H[14C]O[18O]O-   6.004e-19   5.493e-19   -18.222   -18.260    -0.039     (0)  
+   H[14C][18O]O2-   6.004e-19   5.493e-19   -18.222   -18.260    -0.039     (0)  
+   Ca[14C]O3       3.484e-19   3.489e-19   -18.458   -18.457     0.001     (0)  
+   [14C]O[18O]     2.604e-19   2.608e-19   -18.584   -18.584     0.001     (0)  
+   [14C]O3-2       1.787e-19   1.252e-19   -18.748   -18.902    -0.155     (0)  
+   CaH[14C]O2[18O]+   1.268e-20   1.163e-20   -19.897   -19.934    -0.037     (0)  
+   CaH[14C]O[18O]O+   1.268e-20   1.163e-20   -19.897   -19.934    -0.037     (0)  
+   CaH[14C][18O]O2+   1.268e-20   1.163e-20   -19.897   -19.934    -0.037     (0)  
+   Ca[14C]O2[18O]   2.085e-21   2.089e-21   -20.681   -20.680     0.001     (0)  
+   H[14C]O[18O]2-   1.198e-21   1.096e-21   -20.922   -20.960    -0.039     (0)  
+   H[14C][18O]2O-   1.198e-21   1.096e-21   -20.922   -20.960    -0.039     (0)  
+   H[14C][18O]O[18O]-   1.198e-21   1.096e-21   -20.922   -20.960    -0.039     (0)  
+   [14C]O2[18O]-2   1.070e-21   7.493e-22   -20.971   -21.125    -0.155     (0)  
 [18O](-2)     1.109e-01
    H2[18O]         1.108e-01   1.991e-03    -0.955    -2.701    -1.746     (0)  
-   HCO[18O]O-      9.397e-06   8.596e-06    -5.027    -5.066    -0.039     (0)  
-   HCO2[18O]-      9.397e-06   8.596e-06    -5.027    -5.066    -0.039     (0)  
-   HC[18O]O2-      9.397e-06   8.596e-06    -5.027    -5.066    -0.039     (0)  
-   CO[18O]         4.114e-06   4.120e-06    -5.386    -5.385     0.001     (0)  
-   CaHCO2[18O]+    1.988e-07   1.824e-07    -6.702    -6.739    -0.038     (0)  
-   CaHCO[18O]O+    1.988e-07   1.824e-07    -6.702    -6.739    -0.038     (0)  
-   CaHC[18O]O2+    1.988e-07   1.824e-07    -6.702    -6.739    -0.038     (0)  
-   H[13C][18O]O2-   1.138e-07   1.041e-07    -6.944    -6.982    -0.039     (0)  
-   H[13C]O[18O]O-   1.138e-07   1.041e-07    -6.944    -6.982    -0.039     (0)  
-   H[13C]O2[18O]-   1.138e-07   1.041e-07    -6.944    -6.982    -0.039     (0)  
-[18O](0)      2.419e-16
-   O[18O]          2.415e-16   2.419e-16   -15.617   -15.616     0.001     (0)  
-   [18O]2          2.409e-19   2.413e-19   -18.618   -18.617     0.001     (0)  
+   HCO2[18O]-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
+   HCO[18O]O-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
+   HC[18O]O2-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
+   CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
+   CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+[18O](0)      4.131e-18
+   O[18O]          4.122e-18   4.129e-18   -17.385   -17.384     0.001     (0)  
+   [18O]2          4.112e-21   4.119e-21   -20.386   -20.385     0.001     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
-  [13C][18O]2(g)   -8.82    -10.32   -1.50  [13C][18O]2
-  [13C]H4(g)     -123.40   -126.26   -2.86  [13C]H4
-  [13C]O2(g)       -3.46     -4.92   -1.47  [13C]O2
-  [13C]O[18O](g)   -5.84     -7.62   -1.79  [13C]O[18O]
+  [13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
+  [13C]H4(g)     -119.90   -122.76   -2.86  [13C]H4
+  [13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
+  [13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
   [14C][18O]2(g)  -20.10    -21.60   -1.50  [14C][18O]2
-  [14C]H4(g)     -134.68   -137.54   -2.86  [14C]H4
+  [14C]H4(g)     -131.14   -134.00   -2.86  [14C]H4
   [14C]O2(g)      -14.73    -16.20   -1.47  [14C]O2
-  [14C]O[18O](g)  -17.11    -18.90   -1.79  [14C]O[18O]
-  [18O]2(g)       -16.33    -18.62   -2.29  [18O]2
+  [14C]O[18O](g)  -17.12    -18.90   -1.79  [14C]O[18O]
+  [18O]2(g)       -18.09    -20.39   -2.29  [18O]2
   C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
-  Ca[13C][18O]3(s)  -9.98     -1.82    8.16  Ca[13C][18O]3
-  Ca[13C]O2[18O](s)  -4.13      3.58    7.71  Ca[13C]O2[18O]
-  Ca[13C]O3(s)     -1.92      6.28    8.20  Ca[13C]O3
-  Ca[13C]O[18O]2(s)  -6.82      0.88    7.69  Ca[13C]O[18O]2
-  Ca[14C][18O]3(s) -21.25    -13.10    8.15  Ca[14C][18O]3
-  Ca[14C]O2[18O](s) -15.40     -7.70    7.70  Ca[14C]O2[18O]
-  Ca[14C]O3(s)    -13.19     -5.00    8.19  Ca[14C]O3
-  Ca[14C]O[18O]2(s) -18.09    -10.40    7.69  Ca[14C]O[18O]2
-  CaC[18O]3(s)     -8.07      0.10    8.16  CaC[18O]3
-  CaCO2[18O](s)    -2.21      5.50    7.71  CaCO2[18O]
-  CaCO[18O]2(s)    -4.90      2.80    7.70  CaCO[18O]2
-  Calcite          -0.00     -8.48   -8.48  CaCO3
-  CH4(g)         -121.48   -124.34   -2.86  CH4
-  CO2(g)           -1.54     -3.00   -1.47  CO2
-  CO[18O](g)       -3.92     -5.70   -1.79  CO[18O]
-  H2(g)           -36.43    -39.58   -3.15  H2
+  Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
+  Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
+  Ca[13C]O3(s)     -1.96      6.24    8.20  Ca[13C]O3
+  Ca[13C]O[18O]2(s)  -6.86      0.84    7.69  Ca[13C]O[18O]2
+  Ca[14C][18O]3(s) -21.26    -13.11    8.15  Ca[14C][18O]3
+  Ca[14C]O2[18O](s) -15.41     -7.71    7.70  Ca[14C]O2[18O]
+  Ca[14C]O3(s)    -13.20     -5.01    8.19  Ca[14C]O3
+  Ca[14C]O[18O]2(s) -18.10    -10.41    7.69  Ca[14C]O[18O]2
+  CaC[18O]3(s)     -8.07      0.09    8.16  CaC[18O]3
+  CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
+  CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
+  Calcite          -0.01     -8.49   -8.48  CaCO3
+  CH4(g)         -117.94   -120.80   -2.86  CH4
+  CO2(g)           -1.53     -3.00   -1.47  CO2
+  CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
+  H2(g)           -35.55    -38.70   -3.15  H2
   H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
   H2O(g)           -1.51     -0.00    1.51  H2O
-  O2(g)           -10.33    -13.22   -2.89  O2
-  O[18O](g)       -13.03    -15.92   -2.89  O[18O]
+  O2(g)           -12.09    -14.99   -2.89  O2
+  O[18O](g)       -14.79    -17.69   -2.89  O[18O]
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -9726,6 +9661,12 @@ Beginning of batch-reaction calculations.
 
 Reaction step 1.
 
+WARNING: Maximum iterations exceeded, 100
+
+WARNING: Numerical method failed with this set of convergence parameters.
+
+WARNING: Trying reduced tolerance 1e-16 ...
+
 Using solution 1.	Solution after simulation 41.
 Using solid solution assemblage 1.	With [14C]
 Using reaction 1.	
@@ -9763,43 +9704,44 @@ Calcite added:             0
 
 Solid solution                Component        Moles  Delta moles   Mole fract
 
-Calcite                                     5.06e-04
-                                Calcite     4.97e-04     4.97e-04     9.82e-01
-                          CaCO2[18O](s)     3.06e-06     3.06e-06     6.05e-03
-                          CaCO[18O]2(s)     6.28e-09     6.28e-09     1.24e-05
-                           CaC[18O]3(s)     4.30e-12     4.30e-12     8.49e-09
-                           Ca[13C]O3(s)     5.99e-06     5.99e-06     1.18e-02
-                      Ca[13C]O2[18O](s)     3.69e-08     3.69e-08     7.30e-05
-                      Ca[13C]O[18O]2(s)     7.57e-11     7.57e-11     1.50e-07
-                       Ca[13C][18O]3(s)     5.18e-14     5.18e-14     1.02e-10
-                           Ca[14C]O3(s)     2.96e-17     2.96e-17     5.86e-14
-                      Ca[14C]O2[18O](s)     1.82e-19     1.82e-19     3.61e-16
-                      Ca[14C]O[18O]2(s)     1.01e-27     1.01e-29     2.00e-24
-                       Ca[14C][18O]3(s)     2.56e-25     2.55e-25     5.07e-22
+Calcite                                     5.00e-04
+                                Calcite     4.91e-04     4.91e-04     9.83e-01
+                          CaCO2[18O](s)     3.03e-06     3.03e-06     6.05e-03
+                          CaCO[18O]2(s)     6.21e-09     6.21e-09     1.24e-05
+                           CaC[18O]3(s)     4.25e-12     4.25e-12     8.50e-09
+                           Ca[13C]O3(s)     5.50e-06     5.50e-06     1.10e-02
+                      Ca[13C]O2[18O](s)     3.39e-08     3.39e-08     6.77e-05
+                      Ca[13C]O[18O]2(s)     6.95e-11     6.95e-11     1.39e-07
+                       Ca[13C][18O]3(s)     4.76e-14     4.76e-14     9.51e-11
+                           Ca[14C]O3(s)     2.91e-17     2.91e-17     5.82e-14
+                      Ca[14C]O2[18O](s)     1.79e-19     1.79e-19     3.58e-16
+                      Ca[14C]O[18O]2(s)     3.68e-22     3.68e-22     7.35e-19
+                       Ca[14C][18O]3(s)     2.51e-25     2.50e-25     5.03e-22
 
 --------------------------------Isotope Ratios---------------------------------
 
             Isotope Ratio	       Ratio	    Input Units
 
-     R(18O)              	 1.99519e-03	        -4.9917  permil    
-     R(13C)              	 1.20221e-02	         75.299  permil    
-     R(14C)              	 5.92351e-14	         5.0375  pmc       
-     R(18O) H2O(l)       	 1.99519e-03	        -4.9932  permil    
+     R(18O)              	 1.99519e-03	        -4.9914  permil    
+     R(13C)              	 1.11529e-02	        -2.4426  permil    
+     R(14C)              	 5.87668e-14	         4.9977  pmc       
+     R(18O) H2O(l)       	 1.99519e-03	        -4.9929  permil    
      R(18O) OH-          	 1.92122e-03	         -41.88  permil    
      R(18O) H3O+         	 2.04132e-03	         18.015  permil    
-     R(18O) O2(aq)       	 1.99519e-03	        -4.9932  permil    
-     R(13C) CO2(aq)      	 1.19360e-02	         67.603  permil    
-     R(14C) CO2(aq)      	 5.83897e-14	         4.9656  pmc       
+     R(13C) CO2(aq)      	 1.10731e-02	        -9.5817  permil    
+     R(14C) CO2(aq)      	 5.79281e-14	         4.9263  pmc       
      R(18O) CO2(aq)      	 2.07915e-03	         36.881  permil    
-     R(18O) HCO3-        	 1.99519e-03	        -4.9932  permil    
-     R(13C) HCO3-        	 1.20399e-02	         76.891  permil    
-     R(14C) HCO3-        	 5.94101e-14	         5.0524  pmc       
-     R(18O) CO3-2        	 1.99519e-03	        -4.9932  permil    
-     R(13C) CO3-2        	 1.20226e-02	         75.346  permil    
-     R(14C) CO3-2        	 5.92397e-14	         5.0379  pmc       
+     R(18O) HCO3-        	 1.99519e-03	        -4.9929  permil    
+     R(13C) HCO3-        	 1.11694e-02	       -0.96514  permil    
+     R(14C) HCO3-        	 5.89404e-14	         5.0124  pmc       
+     R(18O) CO3-2        	 1.99519e-03	        -4.9929  permil    
+     R(13C) CO3-2        	 1.11534e-02	        -2.3988  permil    
+     R(14C) CO3-2        	 5.87714e-14	          4.998  pmc       
+     R(13C) CH4(aq)      	 1.10731e-02	        -9.5817  permil    
+     R(14C) CH4(aq)      	 5.79281e-14	         4.9263  pmc       
      R(18O) Calcite      	 2.05263e-03	         23.653  permil    
-     R(13C) Calcite      	 1.20637e-02	         79.024  permil    
-     R(14C) Calcite      	 5.96449e-14	         5.0723  pmc       
+     R(13C) Calcite      	 1.11915e-02	         1.0136  permil    
+     R(14C) Calcite      	 5.91741e-14	         5.0323  pmc       
 
 --------------------------------Isotope Alphas---------------------------------
 
@@ -9809,177 +9751,175 @@ Calcite                                     5.06e-04
 
 Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
 Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
-Alpha 18O O2(aq)/H2O(l)                           1   -2.2419e-09             0
 Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1             0             0
+Alpha 18O HCO3-/H2O(l)                            1    1.5543e-12             0
 Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
 Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1   -1.7542e-09             0
+Alpha 18O CO3-2/H2O(l)                            1   -1.7878e-09             0
 Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
 Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
+Alpha 13C CH4(aq)/CO2(aq)                         1   -1.4988e-11             0
+Alpha 14C CH4(aq)/CO2(aq)                         1   -1.1324e-11             0
 Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
 Alpha 13C Calcite/CO2(aq)                    1.0107        10.641        10.641
-Alpha 14C Calcite/CO2(aq)                    1.0215        21.269        21.282
+Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 
 -----------------------------Solution composition------------------------------
 
 	Elements           Molality       Moles
 
-	C                 5.835e-03   5.818e-03
+	C                 5.840e-03   5.823e-03
 	Ca                2.451e-03   2.444e-03
-	[13C]             7.015e-05   6.994e-05
-	[14C]             3.456e-16   3.446e-16
+	[13C]             6.513e-05   6.494e-05
+	[14C]             3.432e-16   3.422e-16
 	[18O]             1.109e-01   1.106e-01
 
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.989      Charge balance
-                                       pe  =  11.236      Adjusted to redox equilibrium
+                                       pe  =  -1.842      Adjusted to redox equilibrium
                         Activity of water  =   0.998
                  Ionic strength (mol/kgw)  =   7.138e-03
                        Mass of water (kg)  =   9.971e-01
                  Total alkalinity (eq/kg)  =   4.902e-03
-                       Total CO2 (mol/kg)  =   5.835e-03
-                         Temperature (�C)  =  25.00
-                  Electrical balance (eq)  =   3.452e-13
+                       Total CO2 (mol/kg)  =   5.840e-03
+                         Temperature (°C)  =  25.00
+                  Electrical balance (eq)  =   3.295e-13
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
-                               Iterations  =  56
+                               Iterations  =  65 (166 overall)
                                   Total H  = 1.110126e+02
                                   Total O  = 5.540996e+01
 
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm�/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
    H3O+            1.111e-07   1.027e-07    -6.954    -6.989    -0.034      0.00
    OH-             1.063e-07   9.713e-08    -6.973    -7.013    -0.039     (0)  
    H2O             5.556e+01   9.980e-01     1.745    -0.001     0.000     18.07
-C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -124.401  -124.400     0.001     (0)  
-C(4)          5.835e-03
-   HCO3-           4.699e-03   4.299e-03    -2.328    -2.367    -0.039     (0)  
-   CO2             9.949e-04   9.966e-04    -3.002    -3.001     0.001     (0)  
-   CaHCO3+         9.924e-05   9.103e-05    -4.003    -4.041    -0.037     (0)  
-   HC[18O]O2-      9.376e-06   8.578e-06    -5.028    -5.067    -0.039     (0)  
-   HCO2[18O]-      9.376e-06   8.578e-06    -5.028    -5.067    -0.039     (0)  
-   HCO[18O]O-      9.376e-06   8.578e-06    -5.028    -5.067    -0.039     (0)  
-   CaCO3           5.456e-06   5.465e-06    -5.263    -5.262     0.001     (0)  
-   CO[18O]         4.137e-06   4.144e-06    -5.383    -5.383     0.001     (0)  
-   CO3-2           2.799e-06   1.961e-06    -5.553    -5.708    -0.155     (0)  
-   CaHCO2[18O]+    1.980e-07   1.816e-07    -6.703    -6.741    -0.037     (0)  
-   CaHC[18O]O2+    1.980e-07   1.816e-07    -6.703    -6.741    -0.037     (0)  
-   CaHCO[18O]O+    1.980e-07   1.816e-07    -6.703    -6.741    -0.037     (0)  
-   CaCO2[18O]      3.266e-08   3.271e-08    -7.486    -7.485     0.001     (0)  
-   HC[18O]2O-      1.871e-08   1.711e-08    -7.728    -7.767    -0.039     (0)  
-   HCO[18O]2-      1.871e-08   1.711e-08    -7.728    -7.767    -0.039     (0)  
-   HC[18O]O[18O]-   1.871e-08   1.711e-08    -7.728    -7.767    -0.039     (0)  
-   CO2[18O]-2      1.675e-08   1.174e-08    -7.776    -7.930    -0.155     (0)  
+C(-4)         1.685e-20
+   CH4             1.685e-20   1.687e-20   -19.774   -19.773     0.001     (0)  
+C(4)          5.840e-03
+   HCO3-           4.703e-03   4.303e-03    -2.328    -2.366    -0.039     (0)  
+   CO2             9.958e-04   9.974e-04    -3.002    -3.001     0.001     (0)  
+   CaHCO3+         9.932e-05   9.111e-05    -4.003    -4.040    -0.037     (0)  
+   HCO2[18O]-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
+   HCO[18O]O-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
+   HC[18O]O2-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
+   CaCO3           5.461e-06   5.470e-06    -5.263    -5.262     0.001     (0)  
+   CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
+   CO3-2           2.801e-06   1.962e-06    -5.553    -5.707    -0.155     (0)  
+   CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
+   HCO[18O]2-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
+   HC[18O]2O-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
+   HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
+   CO2[18O]-2      1.677e-08   1.175e-08    -7.776    -7.930    -0.155     (0)  
 Ca            2.451e-03
    Ca+2            2.345e-03   1.659e-03    -2.630    -2.780    -0.150     (0)  
-   CaHCO3+         9.924e-05   9.103e-05    -4.003    -4.041    -0.037     (0)  
-   CaCO3           5.456e-06   5.465e-06    -5.263    -5.262     0.001     (0)  
-   CaH[13C]O3+     1.195e-06   1.096e-06    -5.923    -5.960    -0.037     (0)  
-   CaHCO2[18O]+    1.980e-07   1.816e-07    -6.703    -6.741    -0.037     (0)  
-   CaHC[18O]O2+    1.980e-07   1.816e-07    -6.703    -6.741    -0.037     (0)  
-   CaHCO[18O]O+    1.980e-07   1.816e-07    -6.703    -6.741    -0.037     (0)  
-   Ca[13C]O3       6.559e-08   6.570e-08    -7.183    -7.182     0.001     (0)  
-   CaCO2[18O]      3.266e-08   3.271e-08    -7.486    -7.485     0.001     (0)  
-H(0)          5.043e-40
-   H2              2.522e-40   2.526e-40   -39.598   -39.598     0.001     (0)  
-O(0)          1.305e-13
-   O2              6.497e-14   6.508e-14   -13.187   -13.187     0.001     (0)  
-   O[18O]          2.592e-16   2.597e-16   -15.586   -15.586     0.001     (0)  
-[13C](-4)     0.000e+00
-   [13C]H4         0.000e+00   0.000e+00  -126.324  -126.323     0.001     (0)  
-[13C](4)      7.015e-05
-   H[13C]O3-       5.658e-05   5.176e-05    -4.247    -4.286    -0.039     (0)  
-   [13C]O2         1.188e-05   1.190e-05    -4.925    -4.925     0.001     (0)  
-   CaH[13C]O3+     1.195e-06   1.096e-06    -5.923    -5.960    -0.037     (0)  
-   H[13C][18O]O2-   1.129e-07   1.033e-07    -6.947    -6.986    -0.039     (0)  
-   H[13C]O2[18O]-   1.129e-07   1.033e-07    -6.947    -6.986    -0.039     (0)  
-   H[13C]O[18O]O-   1.129e-07   1.033e-07    -6.947    -6.986    -0.039     (0)  
-   Ca[13C]O3       6.559e-08   6.570e-08    -7.183    -7.182     0.001     (0)  
-   [13C]O[18O]     4.938e-08   4.946e-08    -7.306    -7.306     0.001     (0)  
-   [13C]O3-2       3.365e-08   2.357e-08    -7.473    -7.628    -0.155     (0)  
-   CaH[13C]O[18O]O+   2.384e-09   2.187e-09    -8.623    -8.660    -0.037     (0)  
-   CaH[13C][18O]O2+   2.384e-09   2.187e-09    -8.623    -8.660    -0.037     (0)  
-   CaH[13C]O2[18O]+   2.384e-09   2.187e-09    -8.623    -8.660    -0.037     (0)  
-   Ca[13C]O2[18O]   3.926e-10   3.933e-10    -9.406    -9.405     0.001     (0)  
-   H[13C][18O]O[18O]-   2.252e-10   2.061e-10    -9.647    -9.686    -0.039     (0)  
-   H[13C]O[18O]2-   2.252e-10   2.061e-10    -9.647    -9.686    -0.039     (0)  
-   H[13C][18O]2O-   2.252e-10   2.061e-10    -9.647    -9.686    -0.039     (0)  
-   [13C]O2[18O]-2   2.014e-10   1.411e-10    -9.696    -9.850    -0.155     (0)  
-[14C](-4)     0.000e+00
-   [14C]H4         0.000e+00   0.000e+00  -137.634  -137.633     0.001     (0)  
-[14C](4)      3.456e-16
-   H[14C]O3-       2.792e-16   2.554e-16   -15.554   -15.593    -0.039     (0)  
-   [14C]O2         5.809e-17   5.819e-17   -16.236   -16.235     0.001     (0)  
-   CaH[14C]O3+     5.896e-18   5.408e-18   -17.229   -17.267    -0.037     (0)  
-   H[14C][18O]O2-   5.570e-19   5.096e-19   -18.254   -18.293    -0.039     (0)  
-   H[14C]O2[18O]-   5.570e-19   5.096e-19   -18.254   -18.293    -0.039     (0)  
-   H[14C]O[18O]O-   5.570e-19   5.096e-19   -18.254   -18.293    -0.039     (0)  
-   Ca[14C]O3       3.232e-19   3.237e-19   -18.491   -18.490     0.001     (0)  
-   [14C]O[18O]     2.416e-19   2.420e-19   -18.617   -18.616     0.001     (0)  
-   [14C]O3-2       1.658e-19   1.161e-19   -18.780   -18.935    -0.155     (0)  
-   CaH[14C]O[18O]O+   1.176e-20   1.079e-20   -19.929   -19.967    -0.037     (0)  
-   CaH[14C]O2[18O]+   1.176e-20   1.079e-20   -19.929   -19.967    -0.037     (0)  
-   CaH[14C][18O]O2+   1.176e-20   1.079e-20   -19.929   -19.967    -0.037     (0)  
-   Ca[14C]O2[18O]   1.935e-21   1.938e-21   -20.713   -20.713     0.001     (0)  
-   H[14C]O[18O]2-   1.111e-21   1.017e-21   -20.954   -20.993    -0.039     (0)  
-   H[14C][18O]O[18O]-   1.111e-21   1.017e-21   -20.954   -20.993    -0.039     (0)  
-   H[14C][18O]2O-   1.111e-21   1.017e-21   -20.954   -20.993    -0.039     (0)  
-   [14C]O2[18O]-2   9.924e-22   6.952e-22   -21.003   -21.158    -0.155     (0)  
+   CaHCO3+         9.932e-05   9.111e-05    -4.003    -4.040    -0.037     (0)  
+   CaCO3           5.461e-06   5.470e-06    -5.263    -5.262     0.001     (0)  
+   CaH[13C]O3+     1.109e-06   1.018e-06    -5.955    -5.992    -0.037     (0)  
+   CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   Ca[13C]O3       6.090e-08   6.100e-08    -7.215    -7.215     0.001     (0)  
+   CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
+H(0)          7.234e-14
+   H2              3.617e-14   3.623e-14   -13.442   -13.441     0.001     (0)  
+O(0)          0.000e+00
+   O2              0.000e+00   0.000e+00   -65.501   -65.500     0.001     (0)  
+   O[18O]          0.000e+00   0.000e+00   -67.900   -67.899     0.001     (0)  
+[13C](-4)     1.865e-22
+   [13C]H4         1.865e-22   1.868e-22   -21.729   -21.729     0.001     (0)  
+[13C](4)      6.513e-05
+   H[13C]O3-       5.253e-05   4.806e-05    -4.280    -4.318    -0.039     (0)  
+   [13C]O2         1.103e-05   1.104e-05    -4.958    -4.957     0.001     (0)  
+   CaH[13C]O3+     1.109e-06   1.018e-06    -5.955    -5.992    -0.037     (0)  
+   H[13C]O2[18O]-   1.048e-07   9.589e-08    -6.980    -7.018    -0.039     (0)  
+   H[13C]O[18O]O-   1.048e-07   9.589e-08    -6.980    -7.018    -0.039     (0)  
+   H[13C][18O]O2-   1.048e-07   9.589e-08    -6.980    -7.018    -0.039     (0)  
+   Ca[13C]O3       6.090e-08   6.100e-08    -7.215    -7.215     0.001     (0)  
+   [13C]O[18O]     4.585e-08   4.593e-08    -7.339    -7.338     0.001     (0)  
+   [13C]O3-2       3.124e-08   2.189e-08    -7.505    -7.660    -0.155     (0)  
+   CaH[13C]O2[18O]+   2.213e-09   2.030e-09    -8.655    -8.692    -0.037     (0)  
+   CaH[13C]O[18O]O+   2.213e-09   2.030e-09    -8.655    -8.692    -0.037     (0)  
+   CaH[13C][18O]O2+   2.213e-09   2.030e-09    -8.655    -8.692    -0.037     (0)  
+   Ca[13C]O2[18O]   3.645e-10   3.651e-10    -9.438    -9.438     0.001     (0)  
+   H[13C]O[18O]2-   2.091e-10   1.913e-10    -9.680    -9.718    -0.039     (0)  
+   H[13C][18O]2O-   2.091e-10   1.913e-10    -9.680    -9.718    -0.039     (0)  
+   H[13C][18O]O[18O]-   2.091e-10   1.913e-10    -9.680    -9.718    -0.039     (0)  
+   [13C]O2[18O]-2   1.870e-10   1.310e-10    -9.728    -9.883    -0.155     (0)  
+[14C](-4)     9.758e-34
+   [14C]H4         9.758e-34   9.774e-34   -33.011   -33.010     0.001     (0)  
+[14C](4)      3.432e-16
+   H[14C]O3-       2.772e-16   2.536e-16   -15.557   -15.596    -0.039     (0)  
+   [14C]O2         5.768e-17   5.778e-17   -16.239   -16.238     0.001     (0)  
+   CaH[14C]O3+     5.854e-18   5.370e-18   -17.233   -17.270    -0.037     (0)  
+   H[14C]O2[18O]-   5.531e-19   5.060e-19   -18.257   -18.296    -0.039     (0)  
+   H[14C]O[18O]O-   5.531e-19   5.060e-19   -18.257   -18.296    -0.039     (0)  
+   H[14C][18O]O2-   5.531e-19   5.060e-19   -18.257   -18.296    -0.039     (0)  
+   Ca[14C]O3       3.209e-19   3.215e-19   -18.494   -18.493     0.001     (0)  
+   [14C]O[18O]     2.399e-19   2.403e-19   -18.620   -18.619     0.001     (0)  
+   [14C]O3-2       1.646e-19   1.153e-19   -18.783   -18.938    -0.155     (0)  
+   CaH[14C]O2[18O]+   1.168e-20   1.071e-20   -19.933   -19.970    -0.037     (0)  
+   CaH[14C]O[18O]O+   1.168e-20   1.071e-20   -19.933   -19.970    -0.037     (0)  
+   CaH[14C][18O]O2+   1.168e-20   1.071e-20   -19.933   -19.970    -0.037     (0)  
+   Ca[14C]O2[18O]   1.921e-21   1.924e-21   -20.716   -20.716     0.001     (0)  
+   H[14C]O[18O]2-   1.104e-21   1.010e-21   -20.957   -20.996    -0.039     (0)  
+   H[14C][18O]2O-   1.104e-21   1.010e-21   -20.957   -20.996    -0.039     (0)  
+   H[14C][18O]O[18O]-   1.104e-21   1.010e-21   -20.957   -20.996    -0.039     (0)  
+   [14C]O2[18O]-2   9.854e-22   6.903e-22   -21.006   -21.161    -0.155     (0)  
 [18O](-2)     1.109e-01
    H2[18O]         1.108e-01   1.991e-03    -0.955    -2.701    -1.746     (0)  
-   HCO[18O]O-      9.376e-06   8.578e-06    -5.028    -5.067    -0.039     (0)  
-   HCO2[18O]-      9.376e-06   8.578e-06    -5.028    -5.067    -0.039     (0)  
-   HC[18O]O2-      9.376e-06   8.578e-06    -5.028    -5.067    -0.039     (0)  
-   CO[18O]         4.137e-06   4.144e-06    -5.383    -5.383     0.001     (0)  
-   CaHCO2[18O]+    1.980e-07   1.816e-07    -6.703    -6.741    -0.037     (0)  
-   CaHC[18O]O2+    1.980e-07   1.816e-07    -6.703    -6.741    -0.037     (0)  
-   CaHCO[18O]O+    1.980e-07   1.816e-07    -6.703    -6.741    -0.037     (0)  
-   H[13C][18O]O2-   1.129e-07   1.033e-07    -6.947    -6.986    -0.039     (0)  
-   H[13C]O[18O]O-   1.129e-07   1.033e-07    -6.947    -6.986    -0.039     (0)  
-   H[13C]O2[18O]-   1.129e-07   1.033e-07    -6.947    -6.986    -0.039     (0)  
-[18O](0)      2.598e-16
-   O[18O]          2.592e-16   2.597e-16   -15.586   -15.586     0.001     (0)  
-   [18O]2          2.586e-19   2.591e-19   -18.587   -18.587     0.001     (0)  
+   HCO2[18O]-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
+   HCO[18O]O-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
+   HC[18O]O2-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
+   CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
+   CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+[18O](0)      0.000e+00
+   O[18O]          0.000e+00   0.000e+00   -67.900   -67.899     0.001     (0)  
+   [18O]2          0.000e+00   0.000e+00   -70.901   -70.900     0.001     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
-  [13C][18O]2(g)   -8.82    -10.32   -1.50  [13C][18O]2
-  [13C]H4(g)     -123.46   -126.32   -2.86  [13C]H4
-  [13C]O2(g)       -3.46     -4.92   -1.47  [13C]O2
-  [13C]O[18O](g)   -5.84     -7.62   -1.79  [13C]O[18O]
+  [13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
+  [13C]H4(g)      -18.87    -21.73   -2.86  [13C]H4
+  [13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
+  [13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
   [14C][18O]2(g)  -20.13    -21.64   -1.50  [14C][18O]2
-  [14C]H4(g)     -134.77   -137.63   -2.86  [14C]H4
+  [14C]H4(g)      -30.15    -33.01   -2.86  [14C]H4
   [14C]O2(g)      -14.77    -16.24   -1.47  [14C]O2
   [14C]O[18O](g)  -17.15    -18.94   -1.79  [14C]O[18O]
-  [18O]2(g)       -16.30    -18.59   -2.29  [18O]2
+  [18O]2(g)       -68.61    -70.90   -2.29  [18O]2
   C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
-  Ca[13C][18O]3(s)  -9.99     -1.83    8.16  Ca[13C][18O]3
-  Ca[13C]O2[18O](s)  -4.14      3.57    7.71  Ca[13C]O2[18O]
-  Ca[13C]O3(s)     -1.93      6.27    8.20  Ca[13C]O3
-  Ca[13C]O[18O]2(s)  -6.82      0.87    7.69  Ca[13C]O[18O]2
+  Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
+  Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
+  Ca[13C]O3(s)     -1.96      6.24    8.20  Ca[13C]O3
+  Ca[13C]O[18O]2(s)  -6.86      0.84    7.69  Ca[13C]O[18O]2
   Ca[14C][18O]3(s) -21.30    -13.14    8.15  Ca[14C][18O]3
-  Ca[14C]O2[18O](s) -15.44     -7.74    7.70  Ca[14C]O2[18O]
-  Ca[14C]O3(s)    -13.23     -5.04    8.19  Ca[14C]O3
+  Ca[14C]O2[18O](s) -15.45     -7.74    7.70  Ca[14C]O2[18O]
+  Ca[14C]O3(s)    -13.24     -5.04    8.19  Ca[14C]O3
   Ca[14C]O[18O]2(s) -18.13    -10.44    7.69  Ca[14C]O[18O]2
   CaC[18O]3(s)     -8.07      0.09    8.16  CaC[18O]3
   CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
   CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
   Calcite          -0.01     -8.49   -8.48  CaCO3
-  CH4(g)         -121.54   -124.40   -2.86  CH4
+  CH4(g)          -16.91    -19.77   -2.86  CH4
   CO2(g)           -1.53     -3.00   -1.47  CO2
-  CO[18O](g)       -3.92     -5.70   -1.79  CO[18O]
-  H2(g)           -36.45    -39.60   -3.15  H2
+  CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
+  H2(g)           -10.29    -13.44   -3.15  H2
   H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
   H2O(g)           -1.51     -0.00    1.51  H2O
-  O2(g)           -10.29    -13.19   -2.89  O2
-  O[18O](g)       -12.99    -15.89   -2.89  O[18O]
+  O2(g)           -62.61    -65.50   -2.89  O2
+  O[18O](g)       -65.31    -68.20   -2.89  O[18O]
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -10003,12 +9943,6 @@ Beginning of batch-reaction calculations.
 
 Reaction step 1.
 
-WARNING: Maximum iterations exceeded, 100
-
-WARNING: Numerical method failed with this set of convergence parameters.
-
-WARNING: Trying reduced tolerance 1e-16 ...
-
 Using solution 1.	Solution after simulation 42.
 Using solid solution assemblage 1.	With [14C]
 Using reaction 1.	
@@ -10047,42 +9981,43 @@ Calcite added:             0
 Solid solution                Component        Moles  Delta moles   Mole fract
 
 Calcite                                     5.00e-04
-                                Calcite     4.91e-04     4.91e-04     9.82e-01
-                          CaCO2[18O](s)     3.02e-06     3.02e-06     6.05e-03
+                                Calcite     4.91e-04     4.91e-04     9.83e-01
+                          CaCO2[18O](s)     3.03e-06     3.03e-06     6.05e-03
                           CaCO[18O]2(s)     6.21e-09     6.21e-09     1.24e-05
-                           CaC[18O]3(s)     4.25e-12     4.25e-12     8.49e-09
-                           Ca[13C]O3(s)     5.89e-06     5.89e-06     1.18e-02
-                      Ca[13C]O2[18O](s)     3.63e-08     3.63e-08     7.25e-05
-                      Ca[13C]O[18O]2(s)     7.45e-11     7.45e-11     1.49e-07
-                       Ca[13C][18O]3(s)     5.09e-14     5.09e-14     1.02e-10
-                           Ca[14C]O3(s)     2.70e-17     2.70e-17     5.40e-14
-                      Ca[14C]O2[18O](s)     1.66e-19     1.66e-19     3.32e-16
-                      Ca[14C]O[18O]2(s)     3.41e-22     3.41e-22     6.82e-19
-                       Ca[14C][18O]3(s)     1.01e-27     1.00e-29     2.02e-24
+                           CaC[18O]3(s)     4.25e-12     4.25e-12     8.50e-09
+                           Ca[13C]O3(s)     5.50e-06     5.50e-06     1.10e-02
+                      Ca[13C]O2[18O](s)     3.39e-08     3.39e-08     6.77e-05
+                      Ca[13C]O[18O]2(s)     6.95e-11     6.95e-11     1.39e-07
+                       Ca[13C][18O]3(s)     4.76e-14     4.76e-14     9.51e-11
+                           Ca[14C]O3(s)     2.68e-17     2.68e-17     5.36e-14
+                      Ca[14C]O2[18O](s)     1.65e-19     1.65e-19     3.30e-16
+                      Ca[14C]O[18O]2(s)     3.39e-22     3.39e-22     6.77e-19
+                       Ca[14C][18O]3(s)     2.32e-25     2.31e-25     4.63e-22
 
 --------------------------------Isotope Ratios---------------------------------
 
             Isotope Ratio	       Ratio	    Input Units
 
-     R(18O)              	 1.99519e-03	        -4.9916  permil    
-     R(13C)              	 1.19547e-02	         69.273  permil    
-     R(14C)              	 5.45654e-14	         4.6404  pmc       
-     R(18O) H2O(l)       	 1.99519e-03	        -4.9931  permil    
+     R(18O)              	 1.99519e-03	        -4.9912  permil    
+     R(13C)              	 1.11538e-02	        -2.3598  permil    
+     R(14C)              	 5.41377e-14	          4.604  pmc       
+     R(18O) H2O(l)       	 1.99519e-03	        -4.9927  permil    
      R(18O) OH-          	 1.92122e-03	         -41.88  permil    
      R(18O) H3O+         	 2.04132e-03	         18.015  permil    
-     R(18O) O2(aq)       	 1.99519e-03	        -4.9931  permil    
-     R(13C) CO2(aq)      	 1.18691e-02	          61.62  permil    
-     R(14C) CO2(aq)      	 5.37867e-14	         4.5741  pmc       
+     R(13C) CO2(aq)      	 1.10740e-02	        -9.4994  permil    
+     R(14C) CO2(aq)      	 5.33650e-14	         4.5383  pmc       
      R(18O) CO2(aq)      	 2.07915e-03	         36.881  permil    
-     R(18O) HCO3-        	 1.99519e-03	        -4.9931  permil    
-     R(13C) HCO3-        	 1.19724e-02	         70.856  permil    
-     R(14C) HCO3-        	 5.47266e-14	         4.6541  pmc       
-     R(18O) CO3-2        	 1.99519e-03	        -4.9931  permil    
-     R(13C) CO3-2        	 1.19552e-02	         69.319  permil    
-     R(14C) CO3-2        	 5.45696e-14	         4.6407  pmc       
-     R(18O) Calcite      	 2.05263e-03	         23.653  permil    
-     R(13C) Calcite      	 1.19961e-02	         72.977  permil    
-     R(14C) Calcite      	 5.49436e-14	         4.6725  pmc       
+     R(18O) HCO3-        	 1.99519e-03	        -4.9927  permil    
+     R(13C) HCO3-        	 1.11703e-02	       -0.88221  permil    
+     R(14C) HCO3-        	 5.42976e-14	         4.6176  pmc       
+     R(18O) CO3-2        	 1.99519e-03	        -4.9927  permil    
+     R(13C) CO3-2        	 1.11543e-02	         -2.316  permil    
+     R(14C) CO3-2        	 5.41419e-14	         4.6043  pmc       
+     R(13C) CH4(aq)      	 1.10740e-02	        -9.4994  permil    
+     R(14C) CH4(aq)      	 5.33650e-14	         4.5383  pmc       
+     R(18O) Calcite      	 2.05263e-03	         23.654  permil    
+     R(13C) Calcite      	 1.11925e-02	         1.0967  permil    
+     R(14C) Calcite      	 5.45129e-14	         4.6359  pmc       
 
 --------------------------------Isotope Alphas---------------------------------
 
@@ -10092,14 +10027,15 @@ Calcite                                     5.00e-04
 
 Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
 Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
-Alpha 18O O2(aq)/H2O(l)                           1   -2.2621e-09             0
 Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1   -3.8858e-12             0
+Alpha 18O HCO3-/H2O(l)                            1   -1.9984e-12             0
 Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
 Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1   -1.5894e-09             0
+Alpha 18O CO3-2/H2O(l)                            1   -1.6321e-09             0
 Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
 Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
+Alpha 13C CH4(aq)/CO2(aq)                         1    -9.992e-12             0
+Alpha 14C CH4(aq)/CO2(aq)                         1   -1.4322e-11             0
 Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
 Alpha 13C Calcite/CO2(aq)                    1.0107        10.641        10.641
 Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
@@ -10108,145 +10044,142 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 
 	Elements           Molality       Moles
 
-	C                 5.835e-03   5.818e-03
+	C                 5.840e-03   5.823e-03
 	Ca                2.451e-03   2.444e-03
-	[13C]             6.976e-05   6.955e-05
-	[14C]             3.184e-16   3.175e-16
+	[13C]             6.514e-05   6.495e-05
+	[14C]             3.162e-16   3.152e-16
 	[18O]             1.109e-01   1.106e-01
 
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.989      Charge balance
-                                       pe  =  11.188      Adjusted to redox equilibrium
+                                       pe  =  -1.910      Adjusted to redox equilibrium
                         Activity of water  =   0.998
                  Ionic strength (mol/kgw)  =   7.138e-03
                        Mass of water (kg)  =   9.971e-01
                  Total alkalinity (eq/kg)  =   4.902e-03
-                       Total CO2 (mol/kg)  =   5.835e-03
-                         Temperature (�C)  =  25.00
-                  Electrical balance (eq)  =   3.452e-13
+                       Total CO2 (mol/kg)  =   5.840e-03
+                         Temperature (°C)  =  25.00
+                  Electrical balance (eq)  =   3.295e-13
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
-                               Iterations  =  52 (153 overall)
+                               Iterations  =  57
                                   Total H  = 1.110126e+02
                                   Total O  = 5.540996e+01
 
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm�/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
    H3O+            1.111e-07   1.027e-07    -6.954    -6.989    -0.034      0.00
    OH-             1.063e-07   9.713e-08    -6.973    -7.013    -0.039     (0)  
    H2O             5.556e+01   9.980e-01     1.745    -0.001     0.000     18.07
-C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -124.017  -124.016     0.001     (0)  
-C(4)          5.835e-03
-   HCO3-           4.700e-03   4.300e-03    -2.328    -2.367    -0.039     (0)  
-   CO2             9.950e-04   9.966e-04    -3.002    -3.001     0.001     (0)  
-   CaHCO3+         9.924e-05   9.104e-05    -4.003    -4.041    -0.037     (0)  
-   HCO2[18O]-      9.377e-06   8.579e-06    -5.028    -5.067    -0.039     (0)  
-   HCO[18O]O-      9.377e-06   8.579e-06    -5.028    -5.067    -0.039     (0)  
-   HC[18O]O2-      9.377e-06   8.579e-06    -5.028    -5.067    -0.039     (0)  
-   CaCO3           5.456e-06   5.465e-06    -5.263    -5.262     0.001     (0)  
-   CO[18O]         4.138e-06   4.144e-06    -5.383    -5.383     0.001     (0)  
-   CO3-2           2.799e-06   1.961e-06    -5.553    -5.708    -0.155     (0)  
-   CaHCO2[18O]+    1.980e-07   1.816e-07    -6.703    -6.741    -0.037     (0)  
-   CaHCO[18O]O+    1.980e-07   1.816e-07    -6.703    -6.741    -0.037     (0)  
-   CaHC[18O]O2+    1.980e-07   1.816e-07    -6.703    -6.741    -0.037     (0)  
-   CaCO2[18O]      3.266e-08   3.271e-08    -7.486    -7.485     0.001     (0)  
-   HC[18O]2O-      1.871e-08   1.712e-08    -7.728    -7.767    -0.039     (0)  
-   HCO[18O]2-      1.871e-08   1.712e-08    -7.728    -7.767    -0.039     (0)  
-   HC[18O]O[18O]-   1.871e-08   1.712e-08    -7.728    -7.767    -0.039     (0)  
-   CO2[18O]-2      1.675e-08   1.174e-08    -7.776    -7.930    -0.155     (0)  
+C(-4)         5.915e-20
+   CH4             5.915e-20   5.925e-20   -19.228   -19.227     0.001     (0)  
+C(4)          5.840e-03
+   HCO3-           4.703e-03   4.303e-03    -2.328    -2.366    -0.039     (0)  
+   CO2             9.958e-04   9.974e-04    -3.002    -3.001     0.001     (0)  
+   CaHCO3+         9.932e-05   9.111e-05    -4.003    -4.040    -0.037     (0)  
+   HCO2[18O]-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
+   HCO[18O]O-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
+   HC[18O]O2-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
+   CaCO3           5.461e-06   5.470e-06    -5.263    -5.262     0.001     (0)  
+   CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
+   CO3-2           2.801e-06   1.962e-06    -5.553    -5.707    -0.155     (0)  
+   CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
+   HCO[18O]2-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
+   HC[18O]2O-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
+   HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
+   CO2[18O]-2      1.677e-08   1.175e-08    -7.776    -7.930    -0.155     (0)  
 Ca            2.451e-03
    Ca+2            2.345e-03   1.659e-03    -2.630    -2.780    -0.150     (0)  
-   CaHCO3+         9.924e-05   9.104e-05    -4.003    -4.041    -0.037     (0)  
-   CaCO3           5.456e-06   5.465e-06    -5.263    -5.262     0.001     (0)  
-   CaH[13C]O3+     1.188e-06   1.090e-06    -5.925    -5.963    -0.037     (0)  
-   CaHCO2[18O]+    1.980e-07   1.816e-07    -6.703    -6.741    -0.037     (0)  
-   CaHC[18O]O2+    1.980e-07   1.816e-07    -6.703    -6.741    -0.037     (0)  
-   CaHCO[18O]O+    1.980e-07   1.816e-07    -6.703    -6.741    -0.037     (0)  
-   Ca[13C]O3       6.523e-08   6.534e-08    -7.186    -7.185     0.001     (0)  
-   CaCO2[18O]      3.266e-08   3.271e-08    -7.486    -7.485     0.001     (0)  
-H(0)          6.291e-40
-   H2              3.145e-40   3.151e-40   -39.502   -39.502     0.001     (0)  
-O(0)          8.385e-14
-   O2              4.176e-14   4.183e-14   -13.379   -13.379     0.001     (0)  
-   O[18O]          1.666e-16   1.669e-16   -15.778   -15.778     0.001     (0)  
-[13C](-4)     0.000e+00
-   [13C]H4         0.000e+00   0.000e+00  -125.942  -125.941     0.001     (0)  
-[13C](4)      6.976e-05
-   H[13C]O3-       5.627e-05   5.148e-05    -4.250    -4.288    -0.039     (0)  
-   [13C]O2         1.181e-05   1.183e-05    -4.928    -4.927     0.001     (0)  
-   CaH[13C]O3+     1.188e-06   1.090e-06    -5.925    -5.963    -0.037     (0)  
-   H[13C]O2[18O]-   1.123e-07   1.027e-07    -6.950    -6.988    -0.039     (0)  
-   H[13C]O[18O]O-   1.123e-07   1.027e-07    -6.950    -6.988    -0.039     (0)  
-   H[13C][18O]O2-   1.123e-07   1.027e-07    -6.950    -6.988    -0.039     (0)  
-   Ca[13C]O3       6.523e-08   6.534e-08    -7.186    -7.185     0.001     (0)  
-   [13C]O[18O]     4.911e-08   4.919e-08    -7.309    -7.308     0.001     (0)  
-   [13C]O3-2       3.346e-08   2.344e-08    -7.475    -7.630    -0.155     (0)  
-   CaH[13C][18O]O2+   2.371e-09   2.175e-09    -8.625    -8.663    -0.037     (0)  
-   CaH[13C]O2[18O]+   2.371e-09   2.175e-09    -8.625    -8.663    -0.037     (0)  
-   CaH[13C]O[18O]O+   2.371e-09   2.175e-09    -8.625    -8.663    -0.037     (0)  
-   Ca[13C]O2[18O]   3.904e-10   3.911e-10    -9.408    -9.408     0.001     (0)  
-   H[13C][18O]O[18O]-   2.240e-10   2.049e-10    -9.650    -9.688    -0.039     (0)  
-   H[13C]O[18O]2-   2.240e-10   2.049e-10    -9.650    -9.688    -0.039     (0)  
-   H[13C][18O]2O-   2.240e-10   2.049e-10    -9.650    -9.688    -0.039     (0)  
-   [13C]O2[18O]-2   2.003e-10   1.403e-10    -9.698    -9.853    -0.155     (0)  
-[14C](-4)     0.000e+00
-   [14C]H4         0.000e+00   0.000e+00  -137.286  -137.285     0.001     (0)  
-[14C](4)      3.184e-16
-   H[14C]O3-       2.572e-16   2.353e-16   -15.590   -15.628    -0.039     (0)  
-   [14C]O2         5.352e-17   5.361e-17   -16.271   -16.271     0.001     (0)  
-   CaH[14C]O3+     5.431e-18   4.982e-18   -17.265   -17.303    -0.037     (0)  
-   H[14C][18O]O2-   5.132e-19   4.695e-19   -18.290   -18.328    -0.039     (0)  
-   H[14C]O2[18O]-   5.132e-19   4.695e-19   -18.290   -18.328    -0.039     (0)  
-   H[14C]O[18O]O-   5.132e-19   4.695e-19   -18.290   -18.328    -0.039     (0)  
-   Ca[14C]O3       2.977e-19   2.982e-19   -18.526   -18.525     0.001     (0)  
-   [14C]O[18O]     2.225e-19   2.229e-19   -18.653   -18.652     0.001     (0)  
-   [14C]O3-2       1.527e-19   1.070e-19   -18.816   -18.971    -0.155     (0)  
-   CaH[14C]O[18O]O+   1.084e-20   9.941e-21   -19.965   -20.003    -0.037     (0)  
-   CaH[14C]O2[18O]+   1.084e-20   9.941e-21   -19.965   -20.003    -0.037     (0)  
-   CaH[14C][18O]O2+   1.084e-20   9.941e-21   -19.965   -20.003    -0.037     (0)  
-   Ca[14C]O2[18O]   1.782e-21   1.785e-21   -20.749   -20.748     0.001     (0)  
-   H[14C][18O]O[18O]-   1.024e-21   9.367e-22   -20.990   -21.028    -0.039     (0)  
-   H[14C][18O]2O-   1.024e-21   9.367e-22   -20.990   -21.028    -0.039     (0)  
-   H[14C]O[18O]2-   1.024e-21   9.367e-22   -20.990   -21.028    -0.039     (0)  
-   [14C]O2[18O]-2   9.142e-22   6.405e-22   -21.039   -21.194    -0.155     (0)  
+   CaHCO3+         9.932e-05   9.111e-05    -4.003    -4.040    -0.037     (0)  
+   CaCO3           5.461e-06   5.470e-06    -5.263    -5.262     0.001     (0)  
+   CaH[13C]O3+     1.109e-06   1.018e-06    -5.955    -5.992    -0.037     (0)  
+   CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   Ca[13C]O3       6.091e-08   6.101e-08    -7.215    -7.215     0.001     (0)  
+   CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
+H(0)          9.903e-14
+   H2              4.951e-14   4.960e-14   -13.305   -13.305     0.001     (0)  
+O(0)          0.000e+00
+   O2              0.000e+00   0.000e+00   -65.773   -65.773     0.001     (0)  
+   O[18O]          0.000e+00   0.000e+00   -68.172   -68.172     0.001     (0)  
+[13C](-4)     6.551e-22
+   [13C]H4         6.551e-22   6.561e-22   -21.184   -21.183     0.001     (0)  
+[13C](4)      6.514e-05
+   H[13C]O3-       5.254e-05   4.807e-05    -4.280    -4.318    -0.039     (0)  
+   [13C]O2         1.103e-05   1.105e-05    -4.958    -4.957     0.001     (0)  
+   CaH[13C]O3+     1.109e-06   1.018e-06    -5.955    -5.992    -0.037     (0)  
+   H[13C]O2[18O]-   1.048e-07   9.590e-08    -6.980    -7.018    -0.039     (0)  
+   H[13C]O[18O]O-   1.048e-07   9.590e-08    -6.980    -7.018    -0.039     (0)  
+   H[13C][18O]O2-   1.048e-07   9.590e-08    -6.980    -7.018    -0.039     (0)  
+   Ca[13C]O3       6.091e-08   6.101e-08    -7.215    -7.215     0.001     (0)  
+   [13C]O[18O]     4.586e-08   4.593e-08    -7.339    -7.338     0.001     (0)  
+   [13C]O3-2       3.124e-08   2.189e-08    -7.505    -7.660    -0.155     (0)  
+   CaH[13C]O2[18O]+   2.214e-09   2.031e-09    -8.655    -8.692    -0.037     (0)  
+   CaH[13C]O[18O]O+   2.214e-09   2.031e-09    -8.655    -8.692    -0.037     (0)  
+   CaH[13C][18O]O2+   2.214e-09   2.031e-09    -8.655    -8.692    -0.037     (0)  
+   Ca[13C]O2[18O]   3.646e-10   3.652e-10    -9.438    -9.438     0.001     (0)  
+   H[13C]O[18O]2-   2.091e-10   1.913e-10    -9.680    -9.718    -0.039     (0)  
+   H[13C][18O]2O-   2.091e-10   1.913e-10    -9.680    -9.718    -0.039     (0)  
+   H[13C][18O]O[18O]-   2.091e-10   1.913e-10    -9.680    -9.718    -0.039     (0)  
+   [13C]O2[18O]-2   1.870e-10   1.310e-10    -9.728    -9.883    -0.155     (0)  
+[14C](-4)     3.157e-33
+   [14C]H4         3.157e-33   3.162e-33   -32.501   -32.500     0.001     (0)  
+[14C](4)      3.162e-16
+   H[14C]O3-       2.554e-16   2.336e-16   -15.593   -15.631    -0.039     (0)  
+   [14C]O2         5.314e-17   5.323e-17   -16.275   -16.274     0.001     (0)  
+   CaH[14C]O3+     5.393e-18   4.947e-18   -17.268   -17.306    -0.037     (0)  
+   H[14C]O2[18O]-   5.095e-19   4.662e-19   -18.293   -18.331    -0.039     (0)  
+   H[14C]O[18O]O-   5.095e-19   4.662e-19   -18.293   -18.331    -0.039     (0)  
+   H[14C][18O]O2-   5.095e-19   4.662e-19   -18.293   -18.331    -0.039     (0)  
+   Ca[14C]O3       2.956e-19   2.961e-19   -18.529   -18.529     0.001     (0)  
+   [14C]O[18O]     2.210e-19   2.213e-19   -18.656   -18.655     0.001     (0)  
+   [14C]O3-2       1.517e-19   1.062e-19   -18.819   -18.974    -0.155     (0)  
+   CaH[14C]O2[18O]+   1.076e-20   9.870e-21   -19.968   -20.006    -0.037     (0)  
+   CaH[14C]O[18O]O+   1.076e-20   9.870e-21   -19.968   -20.006    -0.037     (0)  
+   CaH[14C][18O]O2+   1.076e-20   9.870e-21   -19.968   -20.006    -0.037     (0)  
+   Ca[14C]O2[18O]   1.770e-21   1.773e-21   -20.752   -20.751     0.001     (0)  
+   H[14C]O[18O]2-   1.017e-21   9.301e-22   -20.993   -21.031    -0.039     (0)  
+   H[14C][18O]2O-   1.017e-21   9.301e-22   -20.993   -21.031    -0.039     (0)  
+   H[14C][18O]O[18O]-   1.017e-21   9.301e-22   -20.993   -21.031    -0.039     (0)  
+   [14C]O2[18O]-2   9.078e-22   6.359e-22   -21.042   -21.197    -0.155     (0)  
 [18O](-2)     1.109e-01
    H2[18O]         1.108e-01   1.991e-03    -0.955    -2.701    -1.746     (0)  
-   HCO[18O]O-      9.377e-06   8.579e-06    -5.028    -5.067    -0.039     (0)  
-   HCO2[18O]-      9.377e-06   8.579e-06    -5.028    -5.067    -0.039     (0)  
-   HC[18O]O2-      9.377e-06   8.579e-06    -5.028    -5.067    -0.039     (0)  
-   CO[18O]         4.138e-06   4.144e-06    -5.383    -5.383     0.001     (0)  
-   CaHCO2[18O]+    1.980e-07   1.816e-07    -6.703    -6.741    -0.037     (0)  
-   CaHCO[18O]O+    1.980e-07   1.816e-07    -6.703    -6.741    -0.037     (0)  
-   CaHC[18O]O2+    1.980e-07   1.816e-07    -6.703    -6.741    -0.037     (0)  
-   H[13C][18O]O2-   1.123e-07   1.027e-07    -6.950    -6.988    -0.039     (0)  
-   H[13C]O[18O]O-   1.123e-07   1.027e-07    -6.950    -6.988    -0.039     (0)  
-   H[13C]O2[18O]-   1.123e-07   1.027e-07    -6.950    -6.988    -0.039     (0)  
-[18O](0)      1.670e-16
-   O[18O]          1.666e-16   1.669e-16   -15.778   -15.778     0.001     (0)  
-   [18O]2          1.662e-19   1.665e-19   -18.779   -18.779     0.001     (0)  
+   HCO2[18O]-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
+   HCO[18O]O-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
+   HC[18O]O2-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
+   CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
+   CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+[18O](0)      0.000e+00
+   O[18O]          0.000e+00   0.000e+00   -68.172   -68.172     0.001     (0)  
+   [18O]2          0.000e+00   0.000e+00   -71.173   -71.173     0.001     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
-  [13C][18O]2(g)   -8.82    -10.33   -1.50  [13C][18O]2
-  [13C]H4(g)     -123.08   -125.94   -2.86  [13C]H4
-  [13C]O2(g)       -3.46     -4.93   -1.47  [13C]O2
-  [13C]O[18O](g)   -5.84     -7.63   -1.79  [13C]O[18O]
+  [13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
+  [13C]H4(g)      -18.32    -21.18   -2.86  [13C]H4
+  [13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
+  [13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
   [14C][18O]2(g)  -20.17    -21.67   -1.50  [14C][18O]2
-  [14C]H4(g)     -134.43   -137.29   -2.86  [14C]H4
-  [14C]O2(g)      -14.80    -16.27   -1.47  [14C]O2
-  [14C]O[18O](g)  -17.18    -18.97   -1.79  [14C]O[18O]
-  [18O]2(g)       -16.49    -18.78   -2.29  [18O]2
+  [14C]H4(g)      -29.64    -32.50   -2.86  [14C]H4
+  [14C]O2(g)      -14.81    -16.27   -1.47  [14C]O2
+  [14C]O[18O](g)  -17.19    -18.97   -1.79  [14C]O[18O]
+  [18O]2(g)       -68.88    -71.17   -2.29  [18O]2
   C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
-  Ca[13C][18O]3(s)  -9.99     -1.83    8.16  Ca[13C][18O]3
-  Ca[13C]O2[18O](s)  -4.14      3.57    7.71  Ca[13C]O2[18O]
-  Ca[13C]O3(s)     -1.93      6.27    8.20  Ca[13C]O3
-  Ca[13C]O[18O]2(s)  -6.83      0.87    7.69  Ca[13C]O[18O]2
+  Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
+  Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
+  Ca[13C]O3(s)     -1.96      6.24    8.20  Ca[13C]O3
+  Ca[13C]O[18O]2(s)  -6.86      0.84    7.69  Ca[13C]O[18O]2
   Ca[14C][18O]3(s) -21.33    -13.18    8.15  Ca[14C][18O]3
   Ca[14C]O2[18O](s) -15.48     -7.78    7.70  Ca[14C]O2[18O]
   Ca[14C]O3(s)    -13.27     -5.08    8.19  Ca[14C]O3
@@ -10255,14 +10188,14 @@ O(0)          8.385e-14
   CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
   CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
   Calcite          -0.01     -8.49   -8.48  CaCO3
-  CH4(g)         -121.16   -124.02   -2.86  CH4
+  CH4(g)          -16.37    -19.23   -2.86  CH4
   CO2(g)           -1.53     -3.00   -1.47  CO2
-  CO[18O](g)       -3.92     -5.70   -1.79  CO[18O]
-  H2(g)           -36.35    -39.50   -3.15  H2
+  CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
+  H2(g)           -10.15    -13.30   -3.15  H2
   H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
   H2O(g)           -1.51     -0.00    1.51  H2O
-  O2(g)           -10.49    -13.38   -2.89  O2
-  O[18O](g)       -13.19    -16.08   -2.89  O[18O]
+  O2(g)           -62.88    -65.77   -2.89  O2
+  O[18O](g)       -65.58    -68.47   -2.89  O[18O]
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -10330,42 +10263,43 @@ Calcite added:             0
 Solid solution                Component        Moles  Delta moles   Mole fract
 
 Calcite                                     5.00e-04
-                                Calcite     4.91e-04     4.91e-04     9.82e-01
-                          CaCO2[18O](s)     3.02e-06     3.02e-06     6.05e-03
+                                Calcite     4.91e-04     4.91e-04     9.83e-01
+                          CaCO2[18O](s)     3.03e-06     3.03e-06     6.05e-03
                           CaCO[18O]2(s)     6.21e-09     6.21e-09     1.24e-05
-                           CaC[18O]3(s)     4.25e-12     4.25e-12     8.49e-09
-                           Ca[13C]O3(s)     5.86e-06     5.86e-06     1.17e-02
-                      Ca[13C]O2[18O](s)     3.61e-08     3.61e-08     7.22e-05
-                      Ca[13C]O[18O]2(s)     7.41e-11     7.41e-11     1.48e-07
-                       Ca[13C][18O]3(s)     5.07e-14     5.07e-14     1.01e-10
-                           Ca[14C]O3(s)     2.49e-17     2.49e-17     4.97e-14
-                      Ca[14C]O2[18O](s)     1.53e-19     1.53e-19     3.06e-16
-                      Ca[14C]O[18O]2(s)     3.14e-22     3.14e-22     6.28e-19
-                       Ca[14C][18O]3(s)     1.00e-27     0.00e+00     2.00e-24
+                           CaC[18O]3(s)     4.25e-12     4.25e-12     8.50e-09
+                           Ca[13C]O3(s)     5.50e-06     5.50e-06     1.10e-02
+                      Ca[13C]O2[18O](s)     3.39e-08     3.39e-08     6.77e-05
+                      Ca[13C]O[18O]2(s)     6.95e-11     6.95e-11     1.39e-07
+                       Ca[13C][18O]3(s)     4.76e-14     4.76e-14     9.51e-11
+                           Ca[14C]O3(s)     2.47e-17     2.47e-17     4.94e-14
+                      Ca[14C]O2[18O](s)     1.52e-19     1.52e-19     3.04e-16
+                      Ca[14C]O[18O]2(s)     3.12e-22     3.12e-22     6.24e-19
+                       Ca[14C][18O]3(s)     2.13e-25     2.12e-25     4.27e-22
 
 --------------------------------Isotope Ratios---------------------------------
 
             Isotope Ratio	       Ratio	    Input Units
 
-     R(18O)              	 1.99519e-03	        -4.9914  permil    
-     R(13C)              	 1.18926e-02	          63.72  permil    
-     R(14C)              	 5.02641e-14	         4.2746  pmc       
-     R(18O) H2O(l)       	 1.99519e-03	        -4.9929  permil    
+     R(18O)              	 1.99519e-03	        -4.9911  permil    
+     R(13C)              	 1.11547e-02	        -2.2834  permil    
+     R(14C)              	 4.98732e-14	         4.2413  pmc       
+     R(18O) H2O(l)       	 1.99519e-03	        -4.9926  permil    
      R(18O) OH-          	 1.92122e-03	         -41.88  permil    
      R(18O) H3O+         	 2.04132e-03	         18.015  permil    
-     R(18O) O2(aq)       	 1.99519e-03	        -4.9929  permil    
-     R(13C) CO2(aq)      	 1.18075e-02	         56.108  permil    
-     R(14C) CO2(aq)      	 4.95467e-14	         4.2136  pmc       
+     R(13C) CO2(aq)      	 1.10748e-02	        -9.4237  permil    
+     R(14C) CO2(aq)      	 4.91614e-14	         4.1808  pmc       
      R(18O) CO2(aq)      	 2.07915e-03	         36.881  permil    
-     R(18O) HCO3-        	 1.99519e-03	        -4.9929  permil    
-     R(13C) HCO3-        	 1.19102e-02	         65.296  permil    
-     R(14C) HCO3-        	 5.04126e-14	         4.2872  pmc       
-     R(18O) CO3-2        	 1.99519e-03	        -4.9929  permil    
-     R(13C) CO3-2        	 1.18931e-02	         63.767  permil    
-     R(14C) CO3-2        	 5.02680e-14	         4.2749  pmc       
-     R(18O) Calcite      	 2.05263e-03	         23.653  permil    
-     R(13C) Calcite      	 1.19338e-02	         67.406  permil    
-     R(14C) Calcite      	 5.06125e-14	         4.3042  pmc       
+     R(18O) HCO3-        	 1.99519e-03	        -4.9926  permil    
+     R(13C) HCO3-        	 1.11712e-02	       -0.80578  permil    
+     R(14C) HCO3-        	 5.00205e-14	         4.2539  pmc       
+     R(18O) CO3-2        	 1.99519e-03	        -4.9926  permil    
+     R(13C) CO3-2        	 1.11552e-02	        -2.2397  permil    
+     R(14C) CO3-2        	 4.98770e-14	         4.2416  pmc       
+     R(13C) CH4(aq)      	 1.10748e-02	        -9.4237  permil    
+     R(14C) CH4(aq)      	 4.91614e-14	         4.1808  pmc       
+     R(18O) Calcite      	 2.05263e-03	         23.654  permil    
+     R(13C) Calcite      	 1.11933e-02	         1.1733  permil    
+     R(14C) Calcite      	 5.02188e-14	         4.2707  pmc       
 
 --------------------------------Isotope Alphas---------------------------------
 
@@ -10375,14 +10309,15 @@ Calcite                                     5.00e-04
 
 Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
 Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
-Alpha 18O O2(aq)/H2O(l)                           1   -2.2695e-09             0
 Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1   -3.2196e-12             0
+Alpha 18O HCO3-/H2O(l)                            1   -3.4417e-12             0
 Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
 Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1   -1.6622e-09             0
+Alpha 18O CO3-2/H2O(l)                            1   -1.7408e-09             0
 Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
 Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
+Alpha 13C CH4(aq)/CO2(aq)                         1   -1.4433e-11             0
+Alpha 14C CH4(aq)/CO2(aq)                         1   -6.2172e-12             0
 Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
 Alpha 13C Calcite/CO2(aq)                    1.0107        10.641        10.641
 Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
@@ -10391,161 +10326,158 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 
 	Elements           Molality       Moles
 
-	C                 5.836e-03   5.819e-03
+	C                 5.840e-03   5.823e-03
 	Ca                2.451e-03   2.444e-03
-	[13C]             6.940e-05   6.920e-05
-	[14C]             2.933e-16   2.925e-16
+	[13C]             6.514e-05   6.495e-05
+	[14C]             2.913e-16   2.904e-16
 	[18O]             1.109e-01   1.106e-01
 
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.989      Charge balance
-                                       pe  =  11.166      Adjusted to redox equilibrium
+                                       pe  =  -1.907      Adjusted to redox equilibrium
                         Activity of water  =   0.998
                  Ionic strength (mol/kgw)  =   7.138e-03
                        Mass of water (kg)  =   9.971e-01
                  Total alkalinity (eq/kg)  =   4.902e-03
-                       Total CO2 (mol/kg)  =   5.836e-03
-                         Temperature (�C)  =  25.00
-                  Electrical balance (eq)  =   3.452e-13
+                       Total CO2 (mol/kg)  =   5.840e-03
+                         Temperature (°C)  =  25.00
+                  Electrical balance (eq)  =   3.295e-13
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
-                               Iterations  =  74 (175 overall)
+                               Iterations  =  96 (197 overall)
                                   Total H  = 1.110126e+02
                                   Total O  = 5.540996e+01
 
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm�/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
    H3O+            1.111e-07   1.027e-07    -6.954    -6.989    -0.034      0.00
    OH-             1.063e-07   9.713e-08    -6.973    -7.013    -0.039     (0)  
    H2O             5.556e+01   9.980e-01     1.745    -0.001     0.000     18.07
-C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -123.838  -123.837     0.001     (0)  
-C(4)          5.836e-03
-   HCO3-           4.700e-03   4.300e-03    -2.328    -2.367    -0.039     (0)  
-   CO2             9.951e-04   9.967e-04    -3.002    -3.001     0.001     (0)  
-   CaHCO3+         9.925e-05   9.104e-05    -4.003    -4.041    -0.037     (0)  
-   HCO[18O]O-      9.377e-06   8.579e-06    -5.028    -5.067    -0.039     (0)  
-   HC[18O]O2-      9.377e-06   8.579e-06    -5.028    -5.067    -0.039     (0)  
-   HCO2[18O]-      9.377e-06   8.579e-06    -5.028    -5.067    -0.039     (0)  
-   CaCO3           5.457e-06   5.465e-06    -5.263    -5.262     0.001     (0)  
-   CO[18O]         4.138e-06   4.145e-06    -5.383    -5.383     0.001     (0)  
-   CO3-2           2.799e-06   1.961e-06    -5.553    -5.708    -0.155     (0)  
-   CaHCO2[18O]+    1.980e-07   1.817e-07    -6.703    -6.741    -0.037     (0)  
-   CaHC[18O]O2+    1.980e-07   1.817e-07    -6.703    -6.741    -0.037     (0)  
-   CaHCO[18O]O+    1.980e-07   1.817e-07    -6.703    -6.741    -0.037     (0)  
-   CaCO2[18O]      3.266e-08   3.271e-08    -7.486    -7.485     0.001     (0)  
-   HC[18O]2O-      1.871e-08   1.712e-08    -7.728    -7.767    -0.039     (0)  
-   HCO[18O]2-      1.871e-08   1.712e-08    -7.728    -7.767    -0.039     (0)  
-   HC[18O]O[18O]-   1.871e-08   1.712e-08    -7.728    -7.767    -0.039     (0)  
-   CO2[18O]-2      1.675e-08   1.174e-08    -7.776    -7.930    -0.155     (0)  
+C(-4)         5.580e-20
+   CH4             5.580e-20   5.589e-20   -19.253   -19.253     0.001     (0)  
+C(4)          5.840e-03
+   HCO3-           4.703e-03   4.303e-03    -2.328    -2.366    -0.039     (0)  
+   CO2             9.958e-04   9.974e-04    -3.002    -3.001     0.001     (0)  
+   CaHCO3+         9.932e-05   9.111e-05    -4.003    -4.040    -0.037     (0)  
+   HCO2[18O]-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
+   HCO[18O]O-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
+   HC[18O]O2-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
+   CaCO3           5.461e-06   5.470e-06    -5.263    -5.262     0.001     (0)  
+   CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
+   CO3-2           2.801e-06   1.962e-06    -5.553    -5.707    -0.155     (0)  
+   CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
+   HCO[18O]2-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
+   HC[18O]2O-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
+   HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
+   CO2[18O]-2      1.677e-08   1.175e-08    -7.776    -7.930    -0.155     (0)  
 Ca            2.451e-03
    Ca+2            2.345e-03   1.659e-03    -2.630    -2.780    -0.150     (0)  
-   CaHCO3+         9.925e-05   9.104e-05    -4.003    -4.041    -0.037     (0)  
-   CaCO3           5.457e-06   5.465e-06    -5.263    -5.262     0.001     (0)  
-   CaH[13C]O3+     1.182e-06   1.084e-06    -5.927    -5.965    -0.037     (0)  
-   CaHCO2[18O]+    1.980e-07   1.817e-07    -6.703    -6.741    -0.037     (0)  
-   CaHC[18O]O2+    1.980e-07   1.817e-07    -6.703    -6.741    -0.037     (0)  
-   CaHCO[18O]O+    1.980e-07   1.817e-07    -6.703    -6.741    -0.037     (0)  
-   Ca[13C]O3       6.490e-08   6.500e-08    -7.188    -7.187     0.001     (0)  
-   CaCO2[18O]      3.266e-08   3.271e-08    -7.486    -7.485     0.001     (0)  
-H(0)          6.973e-40
-   H2              3.487e-40   3.492e-40   -39.458   -39.457     0.001     (0)  
-O(0)          6.824e-14
-   O2              3.399e-14   3.404e-14   -13.469   -13.468     0.001     (0)  
-   O[18O]          1.356e-16   1.358e-16   -15.868   -15.867     0.001     (0)  
-[13C](-4)     0.000e+00
-   [13C]H4         0.000e+00   0.000e+00  -125.765  -125.765     0.001     (0)  
-[13C](4)      6.940e-05
-   H[13C]O3-       5.598e-05   5.121e-05    -4.252    -4.291    -0.039     (0)  
-   [13C]O2         1.175e-05   1.177e-05    -4.930    -4.929     0.001     (0)  
-   CaH[13C]O3+     1.182e-06   1.084e-06    -5.927    -5.965    -0.037     (0)  
-   H[13C]O[18O]O-   1.117e-07   1.022e-07    -6.952    -6.991    -0.039     (0)  
-   H[13C][18O]O2-   1.117e-07   1.022e-07    -6.952    -6.991    -0.039     (0)  
-   H[13C]O2[18O]-   1.117e-07   1.022e-07    -6.952    -6.991    -0.039     (0)  
-   Ca[13C]O3       6.490e-08   6.500e-08    -7.188    -7.187     0.001     (0)  
-   [13C]O[18O]     4.886e-08   4.894e-08    -7.311    -7.310     0.001     (0)  
-   [13C]O3-2       3.329e-08   2.332e-08    -7.478    -7.632    -0.155     (0)  
-   CaH[13C]O2[18O]+   2.358e-09   2.164e-09    -8.627    -8.665    -0.037     (0)  
-   CaH[13C]O[18O]O+   2.358e-09   2.164e-09    -8.627    -8.665    -0.037     (0)  
-   CaH[13C][18O]O2+   2.358e-09   2.164e-09    -8.627    -8.665    -0.037     (0)  
-   Ca[13C]O2[18O]   3.884e-10   3.891e-10    -9.411    -9.410     0.001     (0)  
-   H[13C][18O]O[18O]-   2.228e-10   2.039e-10    -9.652    -9.691    -0.039     (0)  
-   H[13C]O[18O]2-   2.228e-10   2.039e-10    -9.652    -9.691    -0.039     (0)  
-   H[13C][18O]2O-   2.228e-10   2.039e-10    -9.652    -9.691    -0.039     (0)  
-   [13C]O2[18O]-2   1.993e-10   1.396e-10    -9.701    -9.855    -0.155     (0)  
-[14C](-4)     0.000e+00
-   [14C]H4         0.000e+00   0.000e+00  -137.143  -137.142     0.001     (0)  
-[14C](4)      2.933e-16
-   H[14C]O3-       2.369e-16   2.168e-16   -15.625   -15.664    -0.039     (0)  
-   [14C]O2         4.930e-17   4.938e-17   -16.307   -16.306     0.001     (0)  
-   CaH[14C]O3+     5.003e-18   4.590e-18   -17.301   -17.338    -0.037     (0)  
-   H[14C][18O]O2-   4.727e-19   4.325e-19   -18.325   -18.364    -0.039     (0)  
-   H[14C]O2[18O]-   4.727e-19   4.325e-19   -18.325   -18.364    -0.039     (0)  
-   H[14C]O[18O]O-   4.727e-19   4.325e-19   -18.325   -18.364    -0.039     (0)  
-   Ca[14C]O3       2.743e-19   2.747e-19   -18.562   -18.561     0.001     (0)  
-   [14C]O[18O]     2.050e-19   2.054e-19   -18.688   -18.688     0.001     (0)  
-   [14C]O3-2       1.407e-19   9.857e-20   -18.852   -19.006    -0.155     (0)  
-   CaH[14C]O[18O]O+   9.983e-21   9.158e-21   -20.001   -20.038    -0.037     (0)  
-   CaH[14C]O2[18O]+   9.983e-21   9.158e-21   -20.001   -20.038    -0.037     (0)  
-   CaH[14C][18O]O2+   9.983e-21   9.158e-21   -20.001   -20.038    -0.037     (0)  
-   Ca[14C]O2[18O]   1.642e-21   1.644e-21   -20.785   -20.784     0.001     (0)  
-   H[14C][18O]2O-   9.432e-22   8.629e-22   -21.025   -21.064    -0.039     (0)  
-   H[14C]O[18O]2-   9.432e-22   8.629e-22   -21.025   -21.064    -0.039     (0)  
-   H[14C][18O]O[18O]-   9.432e-22   8.629e-22   -21.025   -21.064    -0.039     (0)  
-   [14C]O2[18O]-2   8.422e-22   5.900e-22   -21.075   -21.229    -0.155     (0)  
+   CaHCO3+         9.932e-05   9.111e-05    -4.003    -4.040    -0.037     (0)  
+   CaCO3           5.461e-06   5.470e-06    -5.263    -5.262     0.001     (0)  
+   CaH[13C]O3+     1.110e-06   1.018e-06    -5.955    -5.992    -0.037     (0)  
+   CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   Ca[13C]O3       6.091e-08   6.101e-08    -7.215    -7.215     0.001     (0)  
+   CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
+H(0)          9.759e-14
+   H2              4.880e-14   4.888e-14   -13.312   -13.311     0.001     (0)  
+O(0)          0.000e+00
+   O2              0.000e+00   0.000e+00   -65.761   -65.760     0.001     (0)  
+   O[18O]          0.000e+00   0.000e+00   -68.160   -68.159     0.001     (0)  
+[13C](-4)     6.179e-22
+   [13C]H4         6.179e-22   6.189e-22   -21.209   -21.208     0.001     (0)  
+[13C](4)      6.514e-05
+   H[13C]O3-       5.254e-05   4.807e-05    -4.279    -4.318    -0.039     (0)  
+   [13C]O2         1.103e-05   1.105e-05    -4.957    -4.957     0.001     (0)  
+   CaH[13C]O3+     1.110e-06   1.018e-06    -5.955    -5.992    -0.037     (0)  
+   H[13C]O2[18O]-   1.048e-07   9.591e-08    -6.979    -7.018    -0.039     (0)  
+   H[13C]O[18O]O-   1.048e-07   9.591e-08    -6.979    -7.018    -0.039     (0)  
+   H[13C][18O]O2-   1.048e-07   9.591e-08    -6.979    -7.018    -0.039     (0)  
+   Ca[13C]O3       6.091e-08   6.101e-08    -7.215    -7.215     0.001     (0)  
+   [13C]O[18O]     4.586e-08   4.593e-08    -7.339    -7.338     0.001     (0)  
+   [13C]O3-2       3.125e-08   2.189e-08    -7.505    -7.660    -0.155     (0)  
+   CaH[13C]O2[18O]+   2.214e-09   2.031e-09    -8.655    -8.692    -0.037     (0)  
+   CaH[13C]O[18O]O+   2.214e-09   2.031e-09    -8.655    -8.692    -0.037     (0)  
+   CaH[13C][18O]O2+   2.214e-09   2.031e-09    -8.655    -8.692    -0.037     (0)  
+   Ca[13C]O2[18O]   3.646e-10   3.652e-10    -9.438    -9.437     0.001     (0)  
+   H[13C]O[18O]2-   2.092e-10   1.914e-10    -9.680    -9.718    -0.039     (0)  
+   H[13C][18O]2O-   2.092e-10   1.914e-10    -9.680    -9.718    -0.039     (0)  
+   H[13C][18O]O[18O]-   2.092e-10   1.914e-10    -9.680    -9.718    -0.039     (0)  
+   [13C]O2[18O]-2   1.870e-10   1.310e-10    -9.728    -9.883    -0.155     (0)  
+[14C](-4)     2.743e-33
+   [14C]H4         2.743e-33   2.748e-33   -32.562   -32.561     0.001     (0)  
+[14C](4)      2.913e-16
+   H[14C]O3-       2.353e-16   2.152e-16   -15.628   -15.667    -0.039     (0)  
+   [14C]O2         4.895e-17   4.904e-17   -16.310   -16.309     0.001     (0)  
+   CaH[14C]O3+     4.968e-18   4.557e-18   -17.304   -17.341    -0.037     (0)  
+   H[14C]O2[18O]-   4.694e-19   4.294e-19   -18.328   -18.367    -0.039     (0)  
+   H[14C]O[18O]O-   4.694e-19   4.294e-19   -18.328   -18.367    -0.039     (0)  
+   H[14C][18O]O2-   4.694e-19   4.294e-19   -18.328   -18.367    -0.039     (0)  
+   Ca[14C]O3       2.724e-19   2.728e-19   -18.565   -18.564     0.001     (0)  
+   [14C]O[18O]     2.036e-19   2.039e-19   -18.691   -18.691     0.001     (0)  
+   [14C]O3-2       1.397e-19   9.788e-20   -18.855   -19.009    -0.155     (0)  
+   CaH[14C]O2[18O]+   9.912e-21   9.093e-21   -20.004   -20.041    -0.037     (0)  
+   CaH[14C]O[18O]O+   9.912e-21   9.093e-21   -20.004   -20.041    -0.037     (0)  
+   CaH[14C][18O]O2+   9.912e-21   9.093e-21   -20.004   -20.041    -0.037     (0)  
+   Ca[14C]O2[18O]   1.630e-21   1.633e-21   -20.788   -20.787     0.001     (0)  
+   H[14C]O[18O]2-   9.366e-22   8.568e-22   -21.028   -21.067    -0.039     (0)  
+   H[14C][18O]2O-   9.366e-22   8.568e-22   -21.028   -21.067    -0.039     (0)  
+   H[14C][18O]O[18O]-   9.366e-22   8.568e-22   -21.028   -21.067    -0.039     (0)  
+   [14C]O2[18O]-2   8.363e-22   5.858e-22   -21.078   -21.232    -0.155     (0)  
 [18O](-2)     1.109e-01
    H2[18O]         1.108e-01   1.991e-03    -0.955    -2.701    -1.746     (0)  
-   HCO[18O]O-      9.377e-06   8.579e-06    -5.028    -5.067    -0.039     (0)  
-   HCO2[18O]-      9.377e-06   8.579e-06    -5.028    -5.067    -0.039     (0)  
-   HC[18O]O2-      9.377e-06   8.579e-06    -5.028    -5.067    -0.039     (0)  
-   CO[18O]         4.138e-06   4.145e-06    -5.383    -5.383     0.001     (0)  
-   CaHCO2[18O]+    1.980e-07   1.817e-07    -6.703    -6.741    -0.037     (0)  
-   CaHC[18O]O2+    1.980e-07   1.817e-07    -6.703    -6.741    -0.037     (0)  
-   CaHCO[18O]O+    1.980e-07   1.817e-07    -6.703    -6.741    -0.037     (0)  
-   H[13C][18O]O2-   1.117e-07   1.022e-07    -6.952    -6.991    -0.039     (0)  
-   H[13C]O[18O]O-   1.117e-07   1.022e-07    -6.952    -6.991    -0.039     (0)  
-   H[13C]O2[18O]-   1.117e-07   1.022e-07    -6.952    -6.991    -0.039     (0)  
-[18O](0)      1.359e-16
-   O[18O]          1.356e-16   1.358e-16   -15.868   -15.867     0.001     (0)  
-   [18O]2          1.353e-19   1.355e-19   -18.869   -18.868     0.001     (0)  
+   HCO2[18O]-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
+   HCO[18O]O-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
+   HC[18O]O2-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
+   CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
+   CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+[18O](0)      0.000e+00
+   O[18O]          0.000e+00   0.000e+00   -68.160   -68.159     0.001     (0)  
+   [18O]2          0.000e+00   0.000e+00   -71.161   -71.160     0.001     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
-  [13C][18O]2(g)   -8.83    -10.33   -1.50  [13C][18O]2
-  [13C]H4(g)     -122.90   -125.76   -2.86  [13C]H4
-  [13C]O2(g)       -3.46     -4.93   -1.47  [13C]O2
-  [13C]O[18O](g)   -5.84     -7.63   -1.79  [13C]O[18O]
-  [14C][18O]2(g)  -20.20    -21.71   -1.50  [14C][18O]2
-  [14C]H4(g)     -134.28   -137.14   -2.86  [14C]H4
+  [13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
+  [13C]H4(g)      -18.35    -21.21   -2.86  [13C]H4
+  [13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
+  [13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
+  [14C][18O]2(g)  -20.21    -21.71   -1.50  [14C][18O]2
+  [14C]H4(g)      -29.70    -32.56   -2.86  [14C]H4
   [14C]O2(g)      -14.84    -16.31   -1.47  [14C]O2
   [14C]O[18O](g)  -17.22    -19.01   -1.79  [14C]O[18O]
-  [18O]2(g)       -16.58    -18.87   -2.29  [18O]2
+  [18O]2(g)       -68.87    -71.16   -2.29  [18O]2
   C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
-  Ca[13C][18O]3(s)  -9.99     -1.83    8.16  Ca[13C][18O]3
-  Ca[13C]O2[18O](s)  -4.14      3.57    7.71  Ca[13C]O2[18O]
-  Ca[13C]O3(s)     -1.93      6.27    8.20  Ca[13C]O3
-  Ca[13C]O[18O]2(s)  -6.83      0.87    7.69  Ca[13C]O[18O]2
-  Ca[14C][18O]3(s) -21.37    -13.21    8.15  Ca[14C][18O]3
-  Ca[14C]O2[18O](s) -15.51     -7.81    7.70  Ca[14C]O2[18O]
-  Ca[14C]O3(s)    -13.30     -5.11    8.19  Ca[14C]O3
-  Ca[14C]O[18O]2(s) -18.20    -10.51    7.69  Ca[14C]O[18O]2
+  Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
+  Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
+  Ca[13C]O3(s)     -1.96      6.24    8.20  Ca[13C]O3
+  Ca[13C]O[18O]2(s)  -6.86      0.84    7.69  Ca[13C]O[18O]2
+  Ca[14C][18O]3(s) -21.37    -13.22    8.15  Ca[14C][18O]3
+  Ca[14C]O2[18O](s) -15.52     -7.82    7.70  Ca[14C]O2[18O]
+  Ca[14C]O3(s)    -13.31     -5.11    8.19  Ca[14C]O3
+  Ca[14C]O[18O]2(s) -18.20    -10.52    7.69  Ca[14C]O[18O]2
   CaC[18O]3(s)     -8.07      0.09    8.16  CaC[18O]3
   CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
   CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
   Calcite          -0.01     -8.49   -8.48  CaCO3
-  CH4(g)         -120.98   -123.84   -2.86  CH4
+  CH4(g)          -16.39    -19.25   -2.86  CH4
   CO2(g)           -1.53     -3.00   -1.47  CO2
-  CO[18O](g)       -3.92     -5.70   -1.79  CO[18O]
-  H2(g)           -36.31    -39.46   -3.15  H2
+  CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
+  H2(g)           -10.16    -13.31   -3.15  H2
   H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
   H2O(g)           -1.51     -0.00    1.51  H2O
-  O2(g)           -10.58    -13.47   -2.89  O2
-  O[18O](g)       -13.28    -16.17   -2.89  O[18O]
+  O2(g)           -62.87    -65.76   -2.89  O2
+  O[18O](g)       -65.57    -68.46   -2.89  O[18O]
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -10569,6 +10501,12 @@ Beginning of batch-reaction calculations.
 
 Reaction step 1.
 
+WARNING: Maximum iterations exceeded, 100
+
+WARNING: Numerical method failed with this set of convergence parameters.
+
+WARNING: Trying reduced tolerance 1e-16 ...
+
 Using solution 1.	Solution after simulation 44.
 Using solid solution assemblage 1.	With [14C]
 Using reaction 1.	
@@ -10607,42 +10545,43 @@ Calcite added:             0
 Solid solution                Component        Moles  Delta moles   Mole fract
 
 Calcite                                     5.00e-04
-                                Calcite     4.91e-04     4.91e-04     9.82e-01
-                          CaCO2[18O](s)     3.02e-06     3.02e-06     6.05e-03
+                                Calcite     4.91e-04     4.91e-04     9.83e-01
+                          CaCO2[18O](s)     3.03e-06     3.03e-06     6.05e-03
                           CaCO[18O]2(s)     6.21e-09     6.21e-09     1.24e-05
-                           CaC[18O]3(s)     4.25e-12     4.25e-12     8.49e-09
-                           Ca[13C]O3(s)     5.83e-06     5.83e-06     1.17e-02
-                      Ca[13C]O2[18O](s)     3.59e-08     3.59e-08     7.18e-05
-                      Ca[13C]O[18O]2(s)     7.37e-11     7.37e-11     1.47e-07
-                       Ca[13C][18O]3(s)     5.04e-14     5.04e-14     1.01e-10
-                           Ca[14C]O3(s)     2.29e-17     2.29e-17     4.58e-14
-                      Ca[14C]O2[18O](s)     1.41e-19     1.41e-19     2.82e-16
-                      Ca[14C]O[18O]2(s)     2.89e-22     2.89e-22     5.79e-19
-                       Ca[14C][18O]3(s)     1.01e-27     1.00e-29     2.02e-24
+                           CaC[18O]3(s)     4.25e-12     4.25e-12     8.50e-09
+                           Ca[13C]O3(s)     5.50e-06     5.50e-06     1.10e-02
+                      Ca[13C]O2[18O](s)     3.39e-08     3.39e-08     6.78e-05
+                      Ca[13C]O[18O]2(s)     6.95e-11     6.95e-11     1.39e-07
+                       Ca[13C][18O]3(s)     4.76e-14     4.76e-14     9.52e-11
+                           Ca[14C]O3(s)     2.27e-17     2.27e-17     4.55e-14
+                      Ca[14C]O2[18O](s)     1.40e-19     1.40e-19     2.80e-16
+                      Ca[14C]O[18O]2(s)     2.87e-22     2.87e-22     5.75e-19
+                       Ca[14C][18O]3(s)     1.97e-25     1.96e-25     3.93e-22
 
 --------------------------------Isotope Ratios---------------------------------
 
             Isotope Ratio	       Ratio	    Input Units
 
-     R(18O)              	 1.99519e-03	        -4.9913  permil    
-     R(13C)              	 1.18354e-02	         58.605  permil    
-     R(14C)              	 4.63021e-14	         3.9376  pmc       
-     R(18O) H2O(l)       	 1.99519e-03	        -4.9928  permil    
+     R(18O)              	 1.99519e-03	        -4.9909  permil    
+     R(13C)              	 1.11555e-02	        -2.2131  permil    
+     R(14C)              	 4.59446e-14	         3.9072  pmc       
+     R(18O) H2O(l)       	 1.99519e-03	        -4.9925  permil    
      R(18O) OH-          	 1.92122e-03	         -41.88  permil    
      R(18O) H3O+         	 2.04132e-03	         18.015  permil    
-     R(18O) O2(aq)       	 1.99519e-03	        -4.9928  permil    
-     R(13C) CO2(aq)      	 1.17507e-02	         51.029  permil    
-     R(14C) CO2(aq)      	 4.56413e-14	         3.8814  pmc       
+     R(13C) CO2(aq)      	 1.10756e-02	        -9.3539  permil    
+     R(14C) CO2(aq)      	 4.52889e-14	         3.8515  pmc       
      R(18O) CO2(aq)      	 2.07915e-03	         36.881  permil    
-     R(18O) HCO3-        	 1.99519e-03	        -4.9928  permil    
-     R(13C) HCO3-        	 1.18529e-02	         60.172  permil    
-     R(14C) HCO3-        	 4.64389e-14	         3.9493  pmc       
-     R(18O) CO3-2        	 1.99519e-03	        -4.9928  permil    
-     R(13C) CO3-2        	 1.18359e-02	         58.651  permil    
-     R(14C) CO3-2        	 4.63057e-14	         3.9379  pmc       
+     R(18O) HCO3-        	 1.99519e-03	        -4.9925  permil    
+     R(13C) HCO3-        	 1.11720e-02	       -0.73536  permil    
+     R(14C) HCO3-        	 4.60803e-14	         3.9188  pmc       
+     R(18O) CO3-2        	 1.99519e-03	        -4.9925  permil    
+     R(13C) CO3-2        	 1.11559e-02	        -2.1694  permil    
+     R(14C) CO3-2        	 4.59481e-14	         3.9075  pmc       
+     R(13C) CH4(aq)      	 1.10756e-02	        -9.3539  permil    
+     R(14C) CH4(aq)      	 4.52889e-14	         3.8515  pmc       
      R(18O) Calcite      	 2.05263e-03	         23.654  permil    
-     R(13C) Calcite      	 1.18764e-02	         62.272  permil    
-     R(14C) Calcite      	 4.66230e-14	         3.9649  pmc       
+     R(13C) Calcite      	 1.11941e-02	         1.2438  permil    
+     R(14C) Calcite      	 4.62630e-14	         3.9343  pmc       
 
 --------------------------------Isotope Alphas---------------------------------
 
@@ -10652,14 +10591,15 @@ Calcite                                     5.00e-04
 
 Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
 Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
-Alpha 18O O2(aq)/H2O(l)                           1   -2.2914e-09             0
 Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1   -4.5519e-12             0
+Alpha 18O HCO3-/H2O(l)                            1   -3.6637e-12             0
 Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
 Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1   -1.5559e-09             0
+Alpha 18O CO3-2/H2O(l)                            1   -1.6745e-09             0
 Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
 Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
+Alpha 13C CH4(aq)/CO2(aq)                         1    3.9968e-12             0
+Alpha 14C CH4(aq)/CO2(aq)                         1    1.2212e-11             0
 Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
 Alpha 13C Calcite/CO2(aq)                    1.0107        10.641        10.641
 Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
@@ -10668,146 +10608,143 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 
 	Elements           Molality       Moles
 
-	C                 5.836e-03   5.819e-03
+	C                 5.840e-03   5.823e-03
 	Ca                2.451e-03   2.444e-03
-	[13C]             6.907e-05   6.887e-05
-	[14C]             2.702e-16   2.694e-16
+	[13C]             6.515e-05   6.496e-05
+	[14C]             2.683e-16   2.675e-16
 	[18O]             1.109e-01   1.106e-01
 
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.989      Charge balance
-                                       pe  =  11.165      Adjusted to redox equilibrium
+                                       pe  =  -1.847      Adjusted to redox equilibrium
                         Activity of water  =   0.998
                  Ionic strength (mol/kgw)  =   7.138e-03
                        Mass of water (kg)  =   9.971e-01
                  Total alkalinity (eq/kg)  =   4.902e-03
-                       Total CO2 (mol/kg)  =   5.836e-03
-                         Temperature (�C)  =  25.00
-                  Electrical balance (eq)  =   3.452e-13
+                       Total CO2 (mol/kg)  =   5.840e-03
+                         Temperature (°C)  =  25.00
+                  Electrical balance (eq)  =   3.295e-13
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
-                               Iterations  =  38
+                               Iterations  = 115 (216 overall)
                                   Total H  = 1.110126e+02
                                   Total O  = 5.540996e+01
 
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm�/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
    H3O+            1.111e-07   1.027e-07    -6.954    -6.989    -0.034      0.00
    OH-             1.063e-07   9.713e-08    -6.973    -7.013    -0.039     (0)  
    H2O             5.556e+01   9.980e-01     1.745    -0.001     0.000     18.07
-C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -123.829  -123.828     0.001     (0)  
-C(4)          5.836e-03
-   HCO3-           4.700e-03   4.300e-03    -2.328    -2.367    -0.039     (0)  
-   CO2             9.951e-04   9.968e-04    -3.002    -3.001     0.001     (0)  
-   CaHCO3+         9.926e-05   9.105e-05    -4.003    -4.041    -0.037     (0)  
-   HC[18O]O2-      9.378e-06   8.580e-06    -5.028    -5.067    -0.039     (0)  
-   HCO2[18O]-      9.378e-06   8.580e-06    -5.028    -5.067    -0.039     (0)  
-   HCO[18O]O-      9.378e-06   8.580e-06    -5.028    -5.067    -0.039     (0)  
-   CaCO3           5.457e-06   5.466e-06    -5.263    -5.262     0.001     (0)  
-   CO[18O]         4.138e-06   4.145e-06    -5.383    -5.382     0.001     (0)  
-   CO3-2           2.799e-06   1.961e-06    -5.553    -5.708    -0.155     (0)  
-   CaHCO2[18O]+    1.980e-07   1.817e-07    -6.703    -6.741    -0.037     (0)  
-   CaHCO[18O]O+    1.980e-07   1.817e-07    -6.703    -6.741    -0.037     (0)  
-   CaHC[18O]O2+    1.980e-07   1.817e-07    -6.703    -6.741    -0.037     (0)  
-   CaCO2[18O]      3.266e-08   3.272e-08    -7.486    -7.485     0.001     (0)  
-   HC[18O]2O-      1.871e-08   1.712e-08    -7.728    -7.767    -0.039     (0)  
-   HCO[18O]2-      1.871e-08   1.712e-08    -7.728    -7.767    -0.039     (0)  
-   HC[18O]O[18O]-   1.871e-08   1.712e-08    -7.728    -7.767    -0.039     (0)  
-   CO2[18O]-2      1.676e-08   1.174e-08    -7.776    -7.930    -0.155     (0)  
+C(-4)         1.831e-20
+   CH4             1.831e-20   1.834e-20   -19.737   -19.737     0.001     (0)  
+C(4)          5.840e-03
+   HCO3-           4.703e-03   4.303e-03    -2.328    -2.366    -0.039     (0)  
+   CO2             9.958e-04   9.974e-04    -3.002    -3.001     0.001     (0)  
+   CaHCO3+         9.932e-05   9.111e-05    -4.003    -4.040    -0.037     (0)  
+   HCO2[18O]-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
+   HCO[18O]O-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
+   HC[18O]O2-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
+   CaCO3           5.461e-06   5.469e-06    -5.263    -5.262     0.001     (0)  
+   CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
+   CO3-2           2.801e-06   1.962e-06    -5.553    -5.707    -0.155     (0)  
+   CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
+   HCO[18O]2-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
+   HC[18O]2O-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
+   HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
+   CO2[18O]-2      1.677e-08   1.175e-08    -7.776    -7.930    -0.155     (0)  
 Ca            2.451e-03
    Ca+2            2.345e-03   1.659e-03    -2.630    -2.780    -0.150     (0)  
-   CaHCO3+         9.926e-05   9.105e-05    -4.003    -4.041    -0.037     (0)  
-   CaCO3           5.457e-06   5.466e-06    -5.263    -5.262     0.001     (0)  
-   CaH[13C]O3+     1.176e-06   1.079e-06    -5.929    -5.967    -0.037     (0)  
-   CaHCO2[18O]+    1.980e-07   1.817e-07    -6.703    -6.741    -0.037     (0)  
-   CaHC[18O]O2+    1.980e-07   1.817e-07    -6.703    -6.741    -0.037     (0)  
-   CaHCO[18O]O+    1.980e-07   1.817e-07    -6.703    -6.741    -0.037     (0)  
-   Ca[13C]O3       6.459e-08   6.469e-08    -7.190    -7.189     0.001     (0)  
-   CaCO2[18O]      3.266e-08   3.272e-08    -7.486    -7.485     0.001     (0)  
-H(0)          7.008e-40
-   H2              3.504e-40   3.510e-40   -39.455   -39.455     0.001     (0)  
-O(0)          6.757e-14
-   O2              3.365e-14   3.371e-14   -13.473   -13.472     0.001     (0)  
-   O[18O]          1.343e-16   1.345e-16   -15.872   -15.871     0.001     (0)  
-[13C](-4)     0.000e+00
-   [13C]H4         0.000e+00   0.000e+00  -125.759  -125.758     0.001     (0)  
-[13C](4)      6.907e-05
-   H[13C]O3-       5.571e-05   5.097e-05    -4.254    -4.293    -0.039     (0)  
-   [13C]O2         1.169e-05   1.171e-05    -4.932    -4.931     0.001     (0)  
-   CaH[13C]O3+     1.176e-06   1.079e-06    -5.929    -5.967    -0.037     (0)  
-   H[13C][18O]O2-   1.112e-07   1.017e-07    -6.954    -6.993    -0.039     (0)  
-   H[13C]O2[18O]-   1.112e-07   1.017e-07    -6.954    -6.993    -0.039     (0)  
-   H[13C]O[18O]O-   1.112e-07   1.017e-07    -6.954    -6.993    -0.039     (0)  
-   Ca[13C]O3       6.459e-08   6.469e-08    -7.190    -7.189     0.001     (0)  
-   [13C]O[18O]     4.862e-08   4.870e-08    -7.313    -7.312     0.001     (0)  
-   [13C]O3-2       3.313e-08   2.321e-08    -7.480    -7.634    -0.155     (0)  
-   CaH[13C]O[18O]O+   2.347e-09   2.153e-09    -8.629    -8.667    -0.037     (0)  
-   CaH[13C][18O]O2+   2.347e-09   2.153e-09    -8.629    -8.667    -0.037     (0)  
-   CaH[13C]O2[18O]+   2.347e-09   2.153e-09    -8.629    -8.667    -0.037     (0)  
-   Ca[13C]O2[18O]   3.866e-10   3.872e-10    -9.413    -9.412     0.001     (0)  
-   H[13C][18O]O[18O]-   2.218e-10   2.029e-10    -9.654    -9.693    -0.039     (0)  
-   H[13C]O[18O]2-   2.218e-10   2.029e-10    -9.654    -9.693    -0.039     (0)  
-   H[13C][18O]2O-   2.218e-10   2.029e-10    -9.654    -9.693    -0.039     (0)  
-   [13C]O2[18O]-2   1.983e-10   1.389e-10    -9.703    -9.857    -0.155     (0)  
-[14C](-4)     0.000e+00
-   [14C]H4         0.000e+00   0.000e+00  -137.170  -137.169     0.001     (0)  
-[14C](4)      2.702e-16
-   H[14C]O3-       2.183e-16   1.997e-16   -15.661   -15.700    -0.039     (0)  
-   [14C]O2         4.542e-17   4.549e-17   -16.343   -16.342     0.001     (0)  
-   CaH[14C]O3+     4.609e-18   4.228e-18   -17.336   -17.374    -0.037     (0)  
-   H[14C][18O]O2-   4.355e-19   3.984e-19   -18.361   -18.400    -0.039     (0)  
-   H[14C]O2[18O]-   4.355e-19   3.984e-19   -18.361   -18.400    -0.039     (0)  
-   H[14C]O[18O]O-   4.355e-19   3.984e-19   -18.361   -18.400    -0.039     (0)  
-   Ca[14C]O3       2.527e-19   2.531e-19   -18.597   -18.597     0.001     (0)  
-   [14C]O[18O]     1.889e-19   1.892e-19   -18.724   -18.723     0.001     (0)  
-   [14C]O3-2       1.296e-19   9.081e-20   -18.887   -19.042    -0.155     (0)  
-   CaH[14C]O[18O]O+   9.196e-21   8.436e-21   -20.036   -20.074    -0.037     (0)  
-   CaH[14C]O2[18O]+   9.196e-21   8.436e-21   -20.036   -20.074    -0.037     (0)  
-   CaH[14C][18O]O2+   9.196e-21   8.436e-21   -20.036   -20.074    -0.037     (0)  
-   Ca[14C]O2[18O]   1.512e-21   1.515e-21   -20.820   -20.820     0.001     (0)  
-   H[14C]O[18O]2-   8.689e-22   7.949e-22   -21.061   -21.100    -0.039     (0)  
-   H[14C][18O]O[18O]-   8.689e-22   7.949e-22   -21.061   -21.100    -0.039     (0)  
-   H[14C][18O]2O-   8.689e-22   7.949e-22   -21.061   -21.100    -0.039     (0)  
-   [14C]O2[18O]-2   7.759e-22   5.435e-22   -21.110   -21.265    -0.155     (0)  
+   CaHCO3+         9.932e-05   9.111e-05    -4.003    -4.040    -0.037     (0)  
+   CaCO3           5.461e-06   5.469e-06    -5.263    -5.262     0.001     (0)  
+   CaH[13C]O3+     1.110e-06   1.018e-06    -5.955    -5.992    -0.037     (0)  
+   CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   Ca[13C]O3       6.092e-08   6.102e-08    -7.215    -7.215     0.001     (0)  
+   CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
+H(0)          7.387e-14
+   H2              3.693e-14   3.699e-14   -13.433   -13.432     0.001     (0)  
+O(0)          0.000e+00
+   O2              0.000e+00   0.000e+00   -65.519   -65.518     0.001     (0)  
+   O[18O]          0.000e+00   0.000e+00   -67.918   -67.917     0.001     (0)  
+[13C](-4)     2.028e-22
+   [13C]H4         2.028e-22   2.032e-22   -21.693   -21.692     0.001     (0)  
+[13C](4)      6.515e-05
+   H[13C]O3-       5.255e-05   4.807e-05    -4.279    -4.318    -0.039     (0)  
+   [13C]O2         1.103e-05   1.105e-05    -4.957    -4.957     0.001     (0)  
+   CaH[13C]O3+     1.110e-06   1.018e-06    -5.955    -5.992    -0.037     (0)  
+   H[13C]O2[18O]-   1.048e-07   9.592e-08    -6.979    -7.018    -0.039     (0)  
+   H[13C]O[18O]O-   1.048e-07   9.592e-08    -6.979    -7.018    -0.039     (0)  
+   H[13C][18O]O2-   1.048e-07   9.592e-08    -6.979    -7.018    -0.039     (0)  
+   Ca[13C]O3       6.092e-08   6.102e-08    -7.215    -7.215     0.001     (0)  
+   [13C]O[18O]     4.586e-08   4.594e-08    -7.339    -7.338     0.001     (0)  
+   [13C]O3-2       3.125e-08   2.189e-08    -7.505    -7.660    -0.155     (0)  
+   CaH[13C]O2[18O]+   2.214e-09   2.031e-09    -8.655    -8.692    -0.037     (0)  
+   CaH[13C]O[18O]O+   2.214e-09   2.031e-09    -8.655    -8.692    -0.037     (0)  
+   CaH[13C][18O]O2+   2.214e-09   2.031e-09    -8.655    -8.692    -0.037     (0)  
+   Ca[13C]O2[18O]   3.646e-10   3.652e-10    -9.438    -9.437     0.001     (0)  
+   H[13C]O[18O]2-   2.092e-10   1.914e-10    -9.679    -9.718    -0.039     (0)  
+   H[13C][18O]2O-   2.092e-10   1.914e-10    -9.679    -9.718    -0.039     (0)  
+   H[13C][18O]O[18O]-   2.092e-10   1.914e-10    -9.679    -9.718    -0.039     (0)  
+   [13C]O2[18O]-2   1.870e-10   1.310e-10    -9.728    -9.883    -0.155     (0)  
+[14C](-4)     8.294e-34
+   [14C]H4         8.294e-34   8.308e-34   -33.081   -33.081     0.001     (0)  
+[14C](4)      2.683e-16
+   H[14C]O3-       2.167e-16   1.983e-16   -15.664   -15.703    -0.039     (0)  
+   [14C]O2         4.510e-17   4.517e-17   -16.346   -16.345     0.001     (0)  
+   CaH[14C]O3+     4.577e-18   4.198e-18   -17.339   -17.377    -0.037     (0)  
+   H[14C]O2[18O]-   4.324e-19   3.956e-19   -18.364   -18.403    -0.039     (0)  
+   H[14C]O[18O]O-   4.324e-19   3.956e-19   -18.364   -18.403    -0.039     (0)  
+   H[14C][18O]O2-   4.324e-19   3.956e-19   -18.364   -18.403    -0.039     (0)  
+   Ca[14C]O3       2.509e-19   2.513e-19   -18.600   -18.600     0.001     (0)  
+   [14C]O[18O]     1.875e-19   1.878e-19   -18.727   -18.726     0.001     (0)  
+   [14C]O3-2       1.287e-19   9.017e-20   -18.890   -19.045    -0.155     (0)  
+   CaH[14C]O2[18O]+   9.132e-21   8.377e-21   -20.039   -20.077    -0.037     (0)  
+   CaH[14C]O[18O]O+   9.132e-21   8.377e-21   -20.039   -20.077    -0.037     (0)  
+   CaH[14C][18O]O2+   9.132e-21   8.377e-21   -20.039   -20.077    -0.037     (0)  
+   Ca[14C]O2[18O]   1.502e-21   1.504e-21   -20.823   -20.823     0.001     (0)  
+   H[14C]O[18O]2-   8.628e-22   7.893e-22   -21.064   -21.103    -0.039     (0)  
+   H[14C][18O]2O-   8.628e-22   7.893e-22   -21.064   -21.103    -0.039     (0)  
+   H[14C][18O]O[18O]-   8.628e-22   7.893e-22   -21.064   -21.103    -0.039     (0)  
+   [14C]O2[18O]-2   7.704e-22   5.397e-22   -21.113   -21.268    -0.155     (0)  
 [18O](-2)     1.109e-01
    H2[18O]         1.108e-01   1.991e-03    -0.955    -2.701    -1.746     (0)  
-   HCO[18O]O-      9.378e-06   8.580e-06    -5.028    -5.067    -0.039     (0)  
-   HCO2[18O]-      9.378e-06   8.580e-06    -5.028    -5.067    -0.039     (0)  
-   HC[18O]O2-      9.378e-06   8.580e-06    -5.028    -5.067    -0.039     (0)  
-   CO[18O]         4.138e-06   4.145e-06    -5.383    -5.382     0.001     (0)  
-   CaHCO2[18O]+    1.980e-07   1.817e-07    -6.703    -6.741    -0.037     (0)  
-   CaHCO[18O]O+    1.980e-07   1.817e-07    -6.703    -6.741    -0.037     (0)  
-   CaHC[18O]O2+    1.980e-07   1.817e-07    -6.703    -6.741    -0.037     (0)  
-   H[13C][18O]O2-   1.112e-07   1.017e-07    -6.954    -6.993    -0.039     (0)  
-   H[13C]O[18O]O-   1.112e-07   1.017e-07    -6.954    -6.993    -0.039     (0)  
-   H[13C]O2[18O]-   1.112e-07   1.017e-07    -6.954    -6.993    -0.039     (0)  
-[18O](0)      1.346e-16
-   O[18O]          1.343e-16   1.345e-16   -15.872   -15.871     0.001     (0)  
-   [18O]2          1.340e-19   1.342e-19   -18.873   -18.872     0.001     (0)  
+   HCO2[18O]-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
+   HCO[18O]O-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
+   HC[18O]O2-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
+   CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
+   CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+[18O](0)      0.000e+00
+   O[18O]          0.000e+00   0.000e+00   -67.918   -67.917     0.001     (0)  
+   [18O]2          0.000e+00   0.000e+00   -70.919   -70.918     0.001     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
-  [13C][18O]2(g)   -8.83    -10.33   -1.50  [13C][18O]2
-  [13C]H4(g)     -122.90   -125.76   -2.86  [13C]H4
-  [13C]O2(g)       -3.46     -4.93   -1.47  [13C]O2
-  [13C]O[18O](g)   -5.84     -7.63   -1.79  [13C]O[18O]
-  [14C][18O]2(g)  -20.24    -21.74   -1.50  [14C][18O]2
-  [14C]H4(g)     -134.31   -137.17   -2.86  [14C]H4
-  [14C]O2(g)      -14.87    -16.34   -1.47  [14C]O2
-  [14C]O[18O](g)  -17.25    -19.04   -1.79  [14C]O[18O]
-  [18O]2(g)       -16.58    -18.87   -2.29  [18O]2
+  [13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
+  [13C]H4(g)      -18.83    -21.69   -2.86  [13C]H4
+  [13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
+  [13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
+  [14C][18O]2(g)  -20.24    -21.75   -1.50  [14C][18O]2
+  [14C]H4(g)      -30.22    -33.08   -2.86  [14C]H4
+  [14C]O2(g)      -14.88    -16.35   -1.47  [14C]O2
+  [14C]O[18O](g)  -17.26    -19.05   -1.79  [14C]O[18O]
+  [18O]2(g)       -68.63    -70.92   -2.29  [18O]2
   C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
-  Ca[13C][18O]3(s) -10.00     -1.84    8.16  Ca[13C][18O]3
-  Ca[13C]O2[18O](s)  -4.14      3.56    7.71  Ca[13C]O2[18O]
-  Ca[13C]O3(s)     -1.93      6.26    8.20  Ca[13C]O3
-  Ca[13C]O[18O]2(s)  -6.83      0.86    7.69  Ca[13C]O[18O]2
-  Ca[14C][18O]3(s) -21.40    -13.25    8.15  Ca[14C][18O]3
+  Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
+  Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
+  Ca[13C]O3(s)     -1.96      6.24    8.20  Ca[13C]O3
+  Ca[13C]O[18O]2(s)  -6.86      0.84    7.69  Ca[13C]O[18O]2
+  Ca[14C][18O]3(s) -21.41    -13.25    8.15  Ca[14C][18O]3
   Ca[14C]O2[18O](s) -15.55     -7.85    7.70  Ca[14C]O2[18O]
   Ca[14C]O3(s)    -13.34     -5.15    8.19  Ca[14C]O3
   Ca[14C]O[18O]2(s) -18.24    -10.55    7.69  Ca[14C]O[18O]2
@@ -10815,14 +10752,14 @@ O(0)          6.757e-14
   CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
   CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
   Calcite          -0.01     -8.49   -8.48  CaCO3
-  CH4(g)         -120.97   -123.83   -2.86  CH4
+  CH4(g)          -16.88    -19.74   -2.86  CH4
   CO2(g)           -1.53     -3.00   -1.47  CO2
-  CO[18O](g)       -3.92     -5.70   -1.79  CO[18O]
-  H2(g)           -36.30    -39.45   -3.15  H2
+  CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
+  H2(g)           -10.28    -13.43   -3.15  H2
   H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
   H2O(g)           -1.51     -0.00    1.51  H2O
-  O2(g)           -10.58    -13.47   -2.89  O2
-  O[18O](g)       -13.28    -16.17   -2.89  O[18O]
+  O2(g)           -62.63    -65.52   -2.89  O2
+  O[18O](g)       -65.33    -68.22   -2.89  O[18O]
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -10846,12 +10783,6 @@ Beginning of batch-reaction calculations.
 
 Reaction step 1.
 
-WARNING: Maximum iterations exceeded, 100
-
-WARNING: Numerical method failed with this set of convergence parameters.
-
-WARNING: Trying reduced tolerance 1e-16 ...
-
 Using solution 1.	Solution after simulation 45.
 Using solid solution assemblage 1.	With [14C]
 Using reaction 1.	
@@ -10890,42 +10821,43 @@ Calcite added:             0
 Solid solution                Component        Moles  Delta moles   Mole fract
 
 Calcite                                     5.00e-04
-                                Calcite     4.91e-04     4.91e-04     9.82e-01
-                          CaCO2[18O](s)     3.02e-06     3.02e-06     6.05e-03
+                                Calcite     4.91e-04     4.91e-04     9.83e-01
+                          CaCO2[18O](s)     3.03e-06     3.03e-06     6.05e-03
                           CaCO[18O]2(s)     6.21e-09     6.21e-09     1.24e-05
-                           CaC[18O]3(s)     4.25e-12     4.25e-12     8.49e-09
-                           Ca[13C]O3(s)     5.81e-06     5.81e-06     1.16e-02
-                      Ca[13C]O2[18O](s)     3.58e-08     3.58e-08     7.15e-05
-                      Ca[13C]O[18O]2(s)     7.34e-11     7.34e-11     1.47e-07
-                       Ca[13C][18O]3(s)     5.02e-14     5.02e-14     1.00e-10
-                           Ca[14C]O3(s)     2.11e-17     2.11e-17     4.22e-14
-                      Ca[14C]O2[18O](s)     1.01e-27     1.00e-29     2.02e-24
-                      Ca[14C]O[18O]2(s)     2.67e-22     2.67e-22     5.33e-19
-                       Ca[14C][18O]3(s)     1.01e-27     1.00e-29     2.02e-24
+                           CaC[18O]3(s)     4.25e-12     4.25e-12     8.50e-09
+                           Ca[13C]O3(s)     5.50e-06     5.50e-06     1.10e-02
+                      Ca[13C]O2[18O](s)     3.39e-08     3.39e-08     6.78e-05
+                      Ca[13C]O[18O]2(s)     6.95e-11     6.95e-11     1.39e-07
+                       Ca[13C][18O]3(s)     4.76e-14     4.76e-14     9.52e-11
+                           Ca[14C]O3(s)     2.09e-17     2.09e-17     4.19e-14
+                      Ca[14C]O2[18O](s)     1.29e-19     1.29e-19     2.58e-16
+                      Ca[14C]O[18O]2(s)     2.65e-22     2.65e-22     5.29e-19
+                       Ca[14C][18O]3(s)     1.81e-25     1.80e-25     3.62e-22
 
 --------------------------------Isotope Ratios---------------------------------
 
             Isotope Ratio	       Ratio	    Input Units
 
-     R(18O)              	 1.99519e-03	        -4.9911  permil    
-     R(13C)              	 1.17827e-02	         53.891  permil    
-     R(14C)              	 4.26731e-14	          3.629  pmc       
-     R(18O) H2O(l)       	 1.99519e-03	        -4.9927  permil    
+     R(18O)              	 1.99519e-03	        -4.9908  permil    
+     R(13C)              	 1.11562e-02	        -2.1483  permil    
+     R(14C)              	 4.23255e-14	         3.5994  pmc       
+     R(18O) H2O(l)       	 1.99519e-03	        -4.9923  permil    
      R(18O) OH-          	 1.92122e-03	         -41.88  permil    
-     R(18O) H3O+         	 2.04132e-03	         18.015  permil    
-     R(18O) O2(aq)       	 1.99519e-03	        -4.9927  permil    
-     R(13C) CO2(aq)      	 1.16984e-02	         46.349  permil    
-     R(14C) CO2(aq)      	 4.20641e-14	         3.5772  pmc       
-     R(18O) CO2(aq)      	 2.07915e-03	         36.881  permil    
-     R(18O) HCO3-        	 1.99519e-03	        -4.9927  permil    
-     R(13C) HCO3-        	 1.18002e-02	         55.452  permil    
-     R(14C) HCO3-        	 4.27992e-14	         3.6397  pmc       
-     R(18O) CO3-2        	 1.99519e-03	        -4.9927  permil    
-     R(13C) CO3-2        	 1.17832e-02	         53.937  permil    
-     R(14C) CO3-2        	 4.26764e-14	         3.6293  pmc       
+     R(18O) H3O+         	 2.04132e-03	         18.016  permil    
+     R(13C) CO2(aq)      	 1.10763e-02	        -9.2895  permil    
+     R(14C) CO2(aq)      	 4.17214e-14	         3.5481  pmc       
+     R(18O) CO2(aq)      	 2.07916e-03	         36.882  permil    
+     R(18O) HCO3-        	 1.99519e-03	        -4.9923  permil    
+     R(13C) HCO3-        	 1.11727e-02	       -0.67047  permil    
+     R(14C) HCO3-        	 4.24505e-14	         3.6101  pmc       
+     R(18O) CO3-2        	 1.99519e-03	        -4.9923  permil    
+     R(13C) CO3-2        	 1.11567e-02	        -2.1046  permil    
+     R(14C) CO3-2        	 4.23287e-14	         3.5997  pmc       
+     R(13C) CH4(aq)      	 1.10763e-02	        -9.2895  permil    
+     R(14C) CH4(aq)      	 4.17214e-14	         3.5481  pmc       
      R(18O) Calcite      	 2.05263e-03	         23.654  permil    
-     R(13C) Calcite      	 1.18235e-02	         57.543  permil    
-     R(14C) Calcite      	 4.27059e-14	         3.6318  pmc       
+     R(13C) Calcite      	 1.11948e-02	         1.3089  permil    
+     R(14C) Calcite      	 4.26188e-14	         3.6244  pmc       
 
 --------------------------------Isotope Alphas---------------------------------
 
@@ -10935,174 +10867,175 @@ Calcite                                     5.00e-04
 
 Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
 Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
-Alpha 18O O2(aq)/H2O(l)                           1   -2.2328e-09             0
 Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1   -2.9976e-12             0
+Alpha 18O HCO3-/H2O(l)                            1   -1.3323e-12             0
 Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
 Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1   -1.6934e-09             0
+Alpha 18O CO3-2/H2O(l)                            1   -1.6444e-09             0
 Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
 Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
+Alpha 13C CH4(aq)/CO2(aq)                         1    1.2212e-11             0
+Alpha 14C CH4(aq)/CO2(aq)                         1    4.2188e-12             0
 Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
 Alpha 13C Calcite/CO2(aq)                    1.0107        10.641        10.641
-Alpha 14C Calcite/CO2(aq)                    1.0153        15.143        21.282
+Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 
 -----------------------------Solution composition------------------------------
 
 	Elements           Molality       Moles
 
-	C                 5.836e-03   5.819e-03
+	C                 5.840e-03   5.823e-03
 	Ca                2.451e-03   2.444e-03
-	[13C]             6.877e-05   6.857e-05
-	[14C]             2.490e-16   2.483e-16
+	[13C]             6.515e-05   6.496e-05
+	[14C]             2.472e-16   2.465e-16
 	[18O]             1.109e-01   1.106e-01
 
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.989      Charge balance
-                                       pe  =  11.134      Adjusted to redox equilibrium
+                                       pe  =  -1.882      Adjusted to redox equilibrium
                         Activity of water  =   0.998
                  Ionic strength (mol/kgw)  =   7.138e-03
                        Mass of water (kg)  =   9.971e-01
                  Total alkalinity (eq/kg)  =   4.902e-03
-                       Total CO2 (mol/kg)  =   5.836e-03
-                         Temperature (�C)  =  25.00
-                  Electrical balance (eq)  =   3.452e-13
+                       Total CO2 (mol/kg)  =   5.840e-03
+                         Temperature (°C)  =  25.00
+                  Electrical balance (eq)  =   3.295e-13
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
-                               Iterations  =  75 (176 overall)
+                               Iterations  =  49
                                   Total H  = 1.110126e+02
                                   Total O  = 5.540996e+01
 
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm�/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
    H3O+            1.111e-07   1.027e-07    -6.954    -6.989    -0.034      0.00
    OH-             1.063e-07   9.713e-08    -6.973    -7.013    -0.039     (0)  
    H2O             5.556e+01   9.980e-01     1.745    -0.001     0.000     18.07
-C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -123.586  -123.585     0.001     (0)  
-C(4)          5.836e-03
-   HCO3-           4.701e-03   4.300e-03    -2.328    -2.366    -0.039     (0)  
-   CO2             9.952e-04   9.968e-04    -3.002    -3.001     0.001     (0)  
-   CaHCO3+         9.926e-05   9.105e-05    -4.003    -4.041    -0.037     (0)  
-   HCO2[18O]-      9.378e-06   8.580e-06    -5.028    -5.067    -0.039     (0)  
-   HCO[18O]O-      9.378e-06   8.580e-06    -5.028    -5.067    -0.039     (0)  
-   HC[18O]O2-      9.378e-06   8.580e-06    -5.028    -5.067    -0.039     (0)  
-   CaCO3           5.457e-06   5.466e-06    -5.263    -5.262     0.001     (0)  
-   CO[18O]         4.138e-06   4.145e-06    -5.383    -5.382     0.001     (0)  
-   CO3-2           2.799e-06   1.961e-06    -5.553    -5.707    -0.155     (0)  
-   CaHCO2[18O]+    1.980e-07   1.817e-07    -6.703    -6.741    -0.037     (0)  
-   CaHC[18O]O2+    1.980e-07   1.817e-07    -6.703    -6.741    -0.037     (0)  
-   CaHCO[18O]O+    1.980e-07   1.817e-07    -6.703    -6.741    -0.037     (0)  
-   CaCO2[18O]      3.266e-08   3.272e-08    -7.486    -7.485     0.001     (0)  
-   HC[18O]2O-      1.871e-08   1.712e-08    -7.728    -7.767    -0.039     (0)  
-   HCO[18O]2-      1.871e-08   1.712e-08    -7.728    -7.767    -0.039     (0)  
-   HC[18O]O[18O]-   1.871e-08   1.712e-08    -7.728    -7.767    -0.039     (0)  
-   CO2[18O]-2      1.676e-08   1.174e-08    -7.776    -7.930    -0.155     (0)  
+C(-4)         3.534e-20
+   CH4             3.534e-20   3.540e-20   -19.452   -19.451     0.001     (0)  
+C(4)          5.840e-03
+   HCO3-           4.703e-03   4.303e-03    -2.328    -2.366    -0.039     (0)  
+   CO2             9.958e-04   9.974e-04    -3.002    -3.001     0.001     (0)  
+   CaHCO3+         9.932e-05   9.111e-05    -4.003    -4.040    -0.037     (0)  
+   HCO2[18O]-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
+   HCO[18O]O-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
+   HC[18O]O2-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
+   CaCO3           5.461e-06   5.469e-06    -5.263    -5.262     0.001     (0)  
+   CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
+   CO3-2           2.801e-06   1.962e-06    -5.553    -5.707    -0.155     (0)  
+   CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
+   HCO[18O]2-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
+   HC[18O]2O-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
+   HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
+   CO2[18O]-2      1.677e-08   1.175e-08    -7.776    -7.930    -0.155     (0)  
 Ca            2.451e-03
    Ca+2            2.345e-03   1.659e-03    -2.630    -2.780    -0.150     (0)  
-   CaHCO3+         9.926e-05   9.105e-05    -4.003    -4.041    -0.037     (0)  
-   CaCO3           5.457e-06   5.466e-06    -5.263    -5.262     0.001     (0)  
-   CaH[13C]O3+     1.171e-06   1.074e-06    -5.931    -5.969    -0.037     (0)  
-   CaHCO2[18O]+    1.980e-07   1.817e-07    -6.703    -6.741    -0.037     (0)  
-   CaHC[18O]O2+    1.980e-07   1.817e-07    -6.703    -6.741    -0.037     (0)  
-   CaHCO[18O]O+    1.980e-07   1.817e-07    -6.703    -6.741    -0.037     (0)  
-   Ca[13C]O3       6.430e-08   6.441e-08    -7.192    -7.191     0.001     (0)  
-   CaCO2[18O]      3.266e-08   3.272e-08    -7.486    -7.485     0.001     (0)  
-H(0)          8.060e-40
-   H2              4.030e-40   4.036e-40   -39.395   -39.394     0.001     (0)  
-O(0)          5.108e-14
-   O2              2.544e-14   2.548e-14   -13.594   -13.594     0.001     (0)  
-   O[18O]          1.015e-16   1.017e-16   -15.993   -15.993     0.001     (0)  
-[13C](-4)     0.000e+00
-   [13C]H4         0.000e+00   0.000e+00  -125.518  -125.517     0.001     (0)  
-[13C](4)      6.877e-05
-   H[13C]O3-       5.547e-05   5.075e-05    -4.256    -4.295    -0.039     (0)  
-   [13C]O2         1.164e-05   1.166e-05    -4.934    -4.933     0.001     (0)  
-   CaH[13C]O3+     1.171e-06   1.074e-06    -5.931    -5.969    -0.037     (0)  
-   H[13C]O2[18O]-   1.107e-07   1.012e-07    -6.956    -6.995    -0.039     (0)  
-   H[13C]O[18O]O-   1.107e-07   1.012e-07    -6.956    -6.995    -0.039     (0)  
-   H[13C][18O]O2-   1.107e-07   1.012e-07    -6.956    -6.995    -0.039     (0)  
-   Ca[13C]O3       6.430e-08   6.441e-08    -7.192    -7.191     0.001     (0)  
-   [13C]O[18O]     4.841e-08   4.849e-08    -7.315    -7.314     0.001     (0)  
-   [13C]O3-2       3.299e-08   2.311e-08    -7.482    -7.636    -0.155     (0)  
-   CaH[13C][18O]O2+   2.337e-09   2.144e-09    -8.631    -8.669    -0.037     (0)  
-   CaH[13C]O2[18O]+   2.337e-09   2.144e-09    -8.631    -8.669    -0.037     (0)  
-   CaH[13C]O[18O]O+   2.337e-09   2.144e-09    -8.631    -8.669    -0.037     (0)  
-   Ca[13C]O2[18O]   3.849e-10   3.855e-10    -9.415    -9.414     0.001     (0)  
-   H[13C][18O]O[18O]-   2.208e-10   2.020e-10    -9.656    -9.695    -0.039     (0)  
-   H[13C]O[18O]2-   2.208e-10   2.020e-10    -9.656    -9.695    -0.039     (0)  
-   H[13C][18O]2O-   2.208e-10   2.020e-10    -9.656    -9.695    -0.039     (0)  
-   [13C]O2[18O]-2   1.974e-10   1.383e-10    -9.705    -9.859    -0.155     (0)  
-[14C](-4)     0.000e+00
-   [14C]H4         0.000e+00   0.000e+00  -136.962  -136.961     0.001     (0)  
-[14C](4)      2.490e-16
-   H[14C]O3-       2.012e-16   1.841e-16   -15.696   -15.735    -0.039     (0)  
-   [14C]O2         4.186e-17   4.193e-17   -16.378   -16.377     0.001     (0)  
-   CaH[14C]O3+     4.248e-18   3.897e-18   -17.372   -17.409    -0.037     (0)  
-   H[14C][18O]O2-   4.014e-19   3.672e-19   -18.396   -18.435    -0.039     (0)  
-   H[14C]O2[18O]-   4.014e-19   3.672e-19   -18.396   -18.435    -0.039     (0)  
-   H[14C]O[18O]O-   4.014e-19   3.672e-19   -18.396   -18.435    -0.039     (0)  
-   Ca[14C]O3       2.329e-19   2.333e-19   -18.633   -18.632     0.001     (0)  
-   [14C]O[18O]     1.741e-19   1.744e-19   -18.759   -18.759     0.001     (0)  
-   [14C]O3-2       1.195e-19   8.369e-20   -18.923   -19.077    -0.155     (0)  
-   CaH[14C]O[18O]O+   8.476e-21   7.775e-21   -20.072   -20.109    -0.037     (0)  
-   CaH[14C]O2[18O]+   8.476e-21   7.775e-21   -20.072   -20.109    -0.037     (0)  
-   CaH[14C][18O]O2+   8.476e-21   7.775e-21   -20.072   -20.109    -0.037     (0)  
-   Ca[14C]O2[18O]   1.394e-21   1.396e-21   -20.856   -20.855     0.001     (0)  
-   H[14C][18O]O[18O]-   8.008e-22   7.327e-22   -21.096   -21.135    -0.039     (0)  
-   H[14C][18O]2O-   8.008e-22   7.327e-22   -21.096   -21.135    -0.039     (0)  
-   H[14C]O[18O]2-   8.008e-22   7.327e-22   -21.096   -21.135    -0.039     (0)  
-   [14C]O2[18O]-2   7.151e-22   5.010e-22   -21.146   -21.300    -0.155     (0)  
+   CaHCO3+         9.932e-05   9.111e-05    -4.003    -4.040    -0.037     (0)  
+   CaCO3           5.461e-06   5.469e-06    -5.263    -5.262     0.001     (0)  
+   CaH[13C]O3+     1.110e-06   1.018e-06    -5.955    -5.992    -0.037     (0)  
+   CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   Ca[13C]O3       6.092e-08   6.102e-08    -7.215    -7.215     0.001     (0)  
+   CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
+H(0)          8.706e-14
+   H2              4.353e-14   4.360e-14   -13.361   -13.360     0.001     (0)  
+O(0)          0.000e+00
+   O2              0.000e+00   0.000e+00   -65.661   -65.661     0.001     (0)  
+   O[18O]          0.000e+00   0.000e+00   -68.060   -68.060     0.001     (0)  
+[13C](-4)     3.914e-22
+   [13C]H4         3.914e-22   3.921e-22   -21.407   -21.407     0.001     (0)  
+[13C](4)      6.515e-05
+   H[13C]O3-       5.255e-05   4.808e-05    -4.279    -4.318    -0.039     (0)  
+   [13C]O2         1.103e-05   1.105e-05    -4.957    -4.957     0.001     (0)  
+   CaH[13C]O3+     1.110e-06   1.018e-06    -5.955    -5.992    -0.037     (0)  
+   H[13C]O2[18O]-   1.048e-07   9.592e-08    -6.979    -7.018    -0.039     (0)  
+   H[13C]O[18O]O-   1.048e-07   9.592e-08    -6.979    -7.018    -0.039     (0)  
+   H[13C][18O]O2-   1.048e-07   9.592e-08    -6.979    -7.018    -0.039     (0)  
+   Ca[13C]O3       6.092e-08   6.102e-08    -7.215    -7.215     0.001     (0)  
+   [13C]O[18O]     4.587e-08   4.594e-08    -7.339    -7.338     0.001     (0)  
+   [13C]O3-2       3.125e-08   2.189e-08    -7.505    -7.660    -0.155     (0)  
+   CaH[13C]O2[18O]+   2.214e-09   2.031e-09    -8.655    -8.692    -0.037     (0)  
+   CaH[13C]O[18O]O+   2.214e-09   2.031e-09    -8.655    -8.692    -0.037     (0)  
+   CaH[13C][18O]O2+   2.214e-09   2.031e-09    -8.655    -8.692    -0.037     (0)  
+   Ca[13C]O2[18O]   3.646e-10   3.652e-10    -9.438    -9.437     0.001     (0)  
+   H[13C]O[18O]2-   2.092e-10   1.914e-10    -9.679    -9.718    -0.039     (0)  
+   H[13C][18O]2O-   2.092e-10   1.914e-10    -9.679    -9.718    -0.039     (0)  
+   H[13C][18O]O[18O]-   2.092e-10   1.914e-10    -9.679    -9.718    -0.039     (0)  
+   [13C]O2[18O]-2   1.871e-10   1.310e-10    -9.728    -9.883    -0.155     (0)  
+[14C](-4)     1.474e-33
+   [14C]H4         1.474e-33   1.477e-33   -32.831   -32.831     0.001     (0)  
+[14C](4)      2.472e-16
+   H[14C]O3-       1.997e-16   1.827e-16   -15.700   -15.738    -0.039     (0)  
+   [14C]O2         4.155e-17   4.161e-17   -16.381   -16.381     0.001     (0)  
+   CaH[14C]O3+     4.216e-18   3.868e-18   -17.375   -17.413    -0.037     (0)  
+   H[14C]O2[18O]-   3.984e-19   3.645e-19   -18.400   -18.438    -0.039     (0)  
+   H[14C]O[18O]O-   3.984e-19   3.645e-19   -18.400   -18.438    -0.039     (0)  
+   H[14C][18O]O2-   3.984e-19   3.645e-19   -18.400   -18.438    -0.039     (0)  
+   Ca[14C]O3       2.311e-19   2.315e-19   -18.636   -18.635     0.001     (0)  
+   [14C]O[18O]     1.728e-19   1.730e-19   -18.763   -18.762     0.001     (0)  
+   [14C]O3-2       1.186e-19   8.306e-20   -18.926   -19.081    -0.155     (0)  
+   CaH[14C]O2[18O]+   8.412e-21   7.717e-21   -20.075   -20.113    -0.037     (0)  
+   CaH[14C]O[18O]O+   8.412e-21   7.717e-21   -20.075   -20.113    -0.037     (0)  
+   CaH[14C][18O]O2+   8.412e-21   7.717e-21   -20.075   -20.113    -0.037     (0)  
+   Ca[14C]O2[18O]   1.383e-21   1.386e-21   -20.859   -20.858     0.001     (0)  
+   H[14C]O[18O]2-   7.948e-22   7.272e-22   -21.100   -21.138    -0.039     (0)  
+   H[14C][18O]2O-   7.948e-22   7.272e-22   -21.100   -21.138    -0.039     (0)  
+   H[14C][18O]O[18O]-   7.948e-22   7.272e-22   -21.100   -21.138    -0.039     (0)  
+   [14C]O2[18O]-2   7.097e-22   4.972e-22   -21.149   -21.303    -0.155     (0)  
 [18O](-2)     1.109e-01
    H2[18O]         1.108e-01   1.991e-03    -0.955    -2.701    -1.746     (0)  
-   HCO[18O]O-      9.378e-06   8.580e-06    -5.028    -5.067    -0.039     (0)  
-   HCO2[18O]-      9.378e-06   8.580e-06    -5.028    -5.067    -0.039     (0)  
-   HC[18O]O2-      9.378e-06   8.580e-06    -5.028    -5.067    -0.039     (0)  
-   CO[18O]         4.138e-06   4.145e-06    -5.383    -5.382     0.001     (0)  
-   CaHCO2[18O]+    1.980e-07   1.817e-07    -6.703    -6.741    -0.037     (0)  
-   CaHC[18O]O2+    1.980e-07   1.817e-07    -6.703    -6.741    -0.037     (0)  
-   CaHCO[18O]O+    1.980e-07   1.817e-07    -6.703    -6.741    -0.037     (0)  
-[18O](0)      1.017e-16
-   O[18O]          1.015e-16   1.017e-16   -15.993   -15.993     0.001     (0)  
-   [18O]2          1.013e-19   1.014e-19   -18.994   -18.994     0.001     (0)  
+   HCO2[18O]-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
+   HCO[18O]O-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
+   HC[18O]O2-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
+   CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
+   CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+[18O](0)      0.000e+00
+   O[18O]          0.000e+00   0.000e+00   -68.060   -68.060     0.001     (0)  
+   [18O]2          0.000e+00   0.000e+00   -71.062   -71.061     0.001     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
-  [13C][18O]2(g)   -8.83    -10.33   -1.50  [13C][18O]2
-  [13C]H4(g)     -122.66   -125.52   -2.86  [13C]H4
-  [13C]O2(g)       -3.46     -4.93   -1.47  [13C]O2
-  [13C]O[18O](g)   -5.85     -7.63   -1.79  [13C]O[18O]
-  [14C][18O]2(g)  -20.27    -21.78   -1.50  [14C][18O]2
-  [14C]H4(g)     -134.10   -136.96   -2.86  [14C]H4
+  [13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
+  [13C]H4(g)      -18.55    -21.41   -2.86  [13C]H4
+  [13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
+  [13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
+  [14C][18O]2(g)  -20.28    -21.78   -1.50  [14C][18O]2
+  [14C]H4(g)      -29.97    -32.83   -2.86  [14C]H4
   [14C]O2(g)      -14.91    -16.38   -1.47  [14C]O2
   [14C]O[18O](g)  -17.29    -19.08   -1.79  [14C]O[18O]
-  [18O]2(g)       -16.70    -18.99   -2.29  [18O]2
+  [18O]2(g)       -68.77    -71.06   -2.29  [18O]2
   C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
-  Ca[13C][18O]3(s) -10.00     -1.84    8.16  Ca[13C][18O]3
-  Ca[13C]O2[18O](s)  -4.15      3.56    7.71  Ca[13C]O2[18O]
-  Ca[13C]O3(s)     -1.94      6.26    8.20  Ca[13C]O3
-  Ca[13C]O[18O]2(s)  -6.83      0.86    7.69  Ca[13C]O[18O]2
-  Ca[14C][18O]3(s) -21.44    -13.28    8.15  Ca[14C][18O]3
-  Ca[14C]O2[18O](s) -15.59     -7.88    7.70  Ca[14C]O2[18O]
-  Ca[14C]O3(s)    -13.37     -5.18    8.19  Ca[14C]O3
-  Ca[14C]O[18O]2(s) -18.27    -10.58    7.69  Ca[14C]O[18O]2
+  Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
+  Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
+  Ca[13C]O3(s)     -1.96      6.24    8.20  Ca[13C]O3
+  Ca[13C]O[18O]2(s)  -6.86      0.84    7.69  Ca[13C]O[18O]2
+  Ca[14C][18O]3(s) -21.44    -13.29    8.15  Ca[14C][18O]3
+  Ca[14C]O2[18O](s) -15.59     -7.89    7.70  Ca[14C]O2[18O]
+  Ca[14C]O3(s)    -13.38     -5.19    8.19  Ca[14C]O3
+  Ca[14C]O[18O]2(s) -18.28    -10.59    7.69  Ca[14C]O[18O]2
   CaC[18O]3(s)     -8.07      0.09    8.16  CaC[18O]3
   CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
   CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
   Calcite          -0.01     -8.49   -8.48  CaCO3
-  CH4(g)         -120.73   -123.59   -2.86  CH4
+  CH4(g)          -16.59    -19.45   -2.86  CH4
   CO2(g)           -1.53     -3.00   -1.47  CO2
   CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-  H2(g)           -36.24    -39.39   -3.15  H2
+  H2(g)           -10.21    -13.36   -3.15  H2
   H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
   H2O(g)           -1.51     -0.00    1.51  H2O
-  O2(g)           -10.70    -13.59   -2.89  O2
-  O[18O](g)       -13.40    -16.29   -2.89  O[18O]
+  O2(g)           -62.77    -65.66   -2.89  O2
+  O[18O](g)       -65.47    -68.36   -2.89  O[18O]
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -11126,12 +11059,6 @@ Beginning of batch-reaction calculations.
 
 Reaction step 1.
 
-WARNING: Maximum iterations exceeded, 100
-
-WARNING: Numerical method failed with this set of convergence parameters.
-
-WARNING: Trying reduced tolerance 1e-16 ...
-
 Using solution 1.	Solution after simulation 46.
 Using solid solution assemblage 1.	With [14C]
 Using reaction 1.	
@@ -11170,42 +11097,43 @@ Calcite added:             0
 Solid solution                Component        Moles  Delta moles   Mole fract
 
 Calcite                                     5.00e-04
-                                Calcite     4.91e-04     4.91e-04     9.82e-01
-                          CaCO2[18O](s)     3.02e-06     3.02e-06     6.05e-03
+                                Calcite     4.91e-04     4.91e-04     9.83e-01
+                          CaCO2[18O](s)     3.03e-06     3.03e-06     6.05e-03
                           CaCO[18O]2(s)     6.21e-09     6.21e-09     1.24e-05
                            CaC[18O]3(s)     4.25e-12     4.25e-12     8.50e-09
-                           Ca[13C]O3(s)     5.78e-06     5.78e-06     1.16e-02
-                      Ca[13C]O2[18O](s)     3.56e-08     3.56e-08     7.12e-05
-                      Ca[13C]O[18O]2(s)     7.31e-11     7.31e-11     1.46e-07
-                       Ca[13C][18O]3(s)     5.00e-14     5.00e-14     1.00e-10
-                           Ca[14C]O3(s)     1.94e-17     1.94e-17     3.89e-14
-                      Ca[14C]O2[18O](s)     1.20e-19     1.20e-19     2.39e-16
-                      Ca[14C]O[18O]2(s)     2.46e-22     2.46e-22     4.91e-19
-                       Ca[14C][18O]3(s)     1.01e-27     1.01e-29     2.02e-24
+                           Ca[13C]O3(s)     5.50e-06     5.50e-06     1.10e-02
+                      Ca[13C]O2[18O](s)     3.39e-08     3.39e-08     6.78e-05
+                      Ca[13C]O[18O]2(s)     6.95e-11     6.95e-11     1.39e-07
+                       Ca[13C][18O]3(s)     4.76e-14     4.76e-14     9.52e-11
+                           Ca[14C]O3(s)     1.93e-17     1.93e-17     3.86e-14
+                      Ca[14C]O2[18O](s)     1.19e-19     1.19e-19     2.38e-16
+                      Ca[14C]O[18O]2(s)     2.44e-22     2.44e-22     4.88e-19
+                       Ca[14C][18O]3(s)     1.67e-25     1.66e-25     3.34e-22
 
 --------------------------------Isotope Ratios---------------------------------
 
             Isotope Ratio	       Ratio	    Input Units
 
-     R(18O)              	 1.99519e-03	         -4.991  permil    
-     R(13C)              	 1.17342e-02	         49.548  permil    
-     R(14C)              	 3.93098e-14	          3.343  pmc       
-     R(18O) H2O(l)       	 1.99519e-03	        -4.9925  permil    
-     R(18O) OH-          	 1.92122e-03	         -41.88  permil    
-     R(18O) H3O+         	 2.04132e-03	         18.015  permil    
-     R(18O) O2(aq)       	 1.99519e-03	        -4.9925  permil    
-     R(13C) CO2(aq)      	 1.16502e-02	         42.037  permil    
-     R(14C) CO2(aq)      	 3.87488e-14	         3.2953  pmc       
-     R(18O) CO2(aq)      	 2.07915e-03	         36.881  permil    
-     R(18O) HCO3-        	 1.99519e-03	        -4.9925  permil    
-     R(13C) HCO3-        	 1.17515e-02	         51.103  permil    
-     R(14C) HCO3-        	 3.94259e-14	         3.3529  pmc       
-     R(18O) CO3-2        	 1.99519e-03	        -4.9925  permil    
-     R(13C) CO3-2        	 1.17347e-02	         49.594  permil    
-     R(14C) CO3-2        	 3.93128e-14	         3.3432  pmc       
+     R(18O)              	 1.99519e-03	        -4.9907  permil    
+     R(13C)              	 1.11568e-02	        -2.0886  permil    
+     R(14C)              	 3.89914e-14	         3.3159  pmc       
+     R(18O) H2O(l)       	 1.99519e-03	        -4.9922  permil    
+     R(18O) OH-          	 1.92122e-03	        -41.879  permil    
+     R(18O) H3O+         	 2.04133e-03	         18.016  permil    
+     R(13C) CO2(aq)      	 1.10770e-02	        -9.2303  permil    
+     R(14C) CO2(aq)      	 3.84349e-14	         3.2686  pmc       
+     R(18O) CO2(aq)      	 2.07916e-03	         36.882  permil    
+     R(18O) HCO3-        	 1.99519e-03	        -4.9922  permil    
+     R(13C) HCO3-        	 1.11734e-02	       -0.61068  permil    
+     R(14C) HCO3-        	 3.91066e-14	         3.3257  pmc       
+     R(18O) CO3-2        	 1.99519e-03	        -4.9922  permil    
+     R(13C) CO3-2        	 1.11573e-02	        -2.0449  permil    
+     R(14C) CO3-2        	 3.89944e-14	         3.3162  pmc       
+     R(13C) CH4(aq)      	 1.10770e-02	        -9.2303  permil    
+     R(14C) CH4(aq)      	 3.84349e-14	         3.2686  pmc       
      R(18O) Calcite      	 2.05263e-03	         23.654  permil    
-     R(13C) Calcite      	 1.17748e-02	         53.185  permil    
-     R(14C) Calcite      	 3.95822e-14	         3.3662  pmc       
+     R(13C) Calcite      	 1.11955e-02	         1.3688  permil    
+     R(14C) Calcite      	 3.92617e-14	         3.3389  pmc       
 
 --------------------------------Isotope Alphas---------------------------------
 
@@ -11215,14 +11143,15 @@ Calcite                                     5.00e-04
 
 Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
 Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
-Alpha 18O O2(aq)/H2O(l)                           1   -2.2417e-09             0
 Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1    2.2204e-13             0
+Alpha 18O HCO3-/H2O(l)                            1   -1.1102e-12             0
 Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
 Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1   -1.7308e-09             0
+Alpha 18O CO3-2/H2O(l)                            1   -1.6011e-09             0
 Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
 Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
+Alpha 13C CH4(aq)/CO2(aq)                         1    1.9984e-12             0
+Alpha 14C CH4(aq)/CO2(aq)                         1    3.9968e-12             0
 Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
 Alpha 13C Calcite/CO2(aq)                    1.0107        10.641        10.641
 Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
@@ -11231,143 +11160,143 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 
 	Elements           Molality       Moles
 
-	C                 5.836e-03   5.819e-03
+	C                 5.840e-03   5.823e-03
 	Ca                2.451e-03   2.444e-03
-	[13C]             6.849e-05   6.829e-05
-	[14C]             2.294e-16   2.288e-16
+	[13C]             6.515e-05   6.496e-05
+	[14C]             2.277e-16   2.270e-16
 	[18O]             1.109e-01   1.106e-01
 
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.989      Charge balance
-                                       pe  =  10.934      Adjusted to redox equilibrium
+                                       pe  =  -1.928      Adjusted to redox equilibrium
                         Activity of water  =   0.998
                  Ionic strength (mol/kgw)  =   7.138e-03
                        Mass of water (kg)  =   9.971e-01
                  Total alkalinity (eq/kg)  =   4.902e-03
-                       Total CO2 (mol/kg)  =   5.836e-03
-                         Temperature (�C)  =  25.00
-                  Electrical balance (eq)  =   3.452e-13
+                       Total CO2 (mol/kg)  =   5.840e-03
+                         Temperature (°C)  =  25.00
+                  Electrical balance (eq)  =   3.295e-13
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
-                               Iterations  =  38 (139 overall)
+                               Iterations  =  58
                                   Total H  = 1.110126e+02
                                   Total O  = 5.540996e+01
 
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm�/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
    H3O+            1.111e-07   1.027e-07    -6.954    -6.989    -0.034      0.00
    OH-             1.063e-07   9.713e-08    -6.973    -7.013    -0.039     (0)  
    H2O             5.556e+01   9.980e-01     1.745    -0.001     0.000     18.07
-C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -121.987  -121.986     0.001     (0)  
-C(4)          5.836e-03
-   HCO3-           4.701e-03   4.301e-03    -2.328    -2.366    -0.039     (0)  
-   CO2             9.952e-04   9.969e-04    -3.002    -3.001     0.001     (0)  
-   CaHCO3+         9.926e-05   9.106e-05    -4.003    -4.041    -0.037     (0)  
-   HCO[18O]O-      9.379e-06   8.580e-06    -5.028    -5.066    -0.039     (0)  
-   HC[18O]O2-      9.379e-06   8.580e-06    -5.028    -5.066    -0.039     (0)  
-   HCO2[18O]-      9.379e-06   8.580e-06    -5.028    -5.066    -0.039     (0)  
-   CaCO3           5.457e-06   5.466e-06    -5.263    -5.262     0.001     (0)  
-   CO[18O]         4.138e-06   4.145e-06    -5.383    -5.382     0.001     (0)  
-   CO3-2           2.800e-06   1.961e-06    -5.553    -5.707    -0.155     (0)  
-   CaHCO2[18O]+    1.981e-07   1.817e-07    -6.703    -6.741    -0.037     (0)  
-   CaHCO[18O]O+    1.981e-07   1.817e-07    -6.703    -6.741    -0.037     (0)  
-   CaHC[18O]O2+    1.981e-07   1.817e-07    -6.703    -6.741    -0.037     (0)  
-   CaCO2[18O]      3.267e-08   3.272e-08    -7.486    -7.485     0.001     (0)  
-   HC[18O]2O-      1.871e-08   1.712e-08    -7.728    -7.767    -0.039     (0)  
-   HCO[18O]2-      1.871e-08   1.712e-08    -7.728    -7.767    -0.039     (0)  
-   HC[18O]O[18O]-   1.871e-08   1.712e-08    -7.728    -7.767    -0.039     (0)  
-   CO2[18O]-2      1.676e-08   1.174e-08    -7.776    -7.930    -0.155     (0)  
+C(-4)         8.216e-20
+   CH4             8.216e-20   8.229e-20   -19.085   -19.085     0.001     (0)  
+C(4)          5.840e-03
+   HCO3-           4.703e-03   4.303e-03    -2.328    -2.366    -0.039     (0)  
+   CO2             9.958e-04   9.974e-04    -3.002    -3.001     0.001     (0)  
+   CaHCO3+         9.932e-05   9.111e-05    -4.003    -4.040    -0.037     (0)  
+   HCO2[18O]-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
+   HCO[18O]O-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
+   HC[18O]O2-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
+   CaCO3           5.461e-06   5.469e-06    -5.263    -5.262     0.001     (0)  
+   CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
+   CO3-2           2.801e-06   1.962e-06    -5.553    -5.707    -0.155     (0)  
+   CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
+   HCO[18O]2-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
+   HC[18O]2O-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
+   HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
+   CO2[18O]-2      1.677e-08   1.175e-08    -7.776    -7.930    -0.155     (0)  
 Ca            2.451e-03
    Ca+2            2.345e-03   1.659e-03    -2.630    -2.780    -0.150     (0)  
-   CaHCO3+         9.926e-05   9.106e-05    -4.003    -4.041    -0.037     (0)  
-   CaCO3           5.457e-06   5.466e-06    -5.263    -5.262     0.001     (0)  
-   CaH[13C]O3+     1.167e-06   1.070e-06    -5.933    -5.971    -0.037     (0)  
-   CaHCO2[18O]+    1.981e-07   1.817e-07    -6.703    -6.741    -0.037     (0)  
-   CaHC[18O]O2+    1.981e-07   1.817e-07    -6.703    -6.741    -0.037     (0)  
-   CaHCO[18O]O+    1.981e-07   1.817e-07    -6.703    -6.741    -0.037     (0)  
-   Ca[13C]O3       6.404e-08   6.415e-08    -7.194    -7.193     0.001     (0)  
-   CaCO2[18O]      3.267e-08   3.272e-08    -7.486    -7.485     0.001     (0)  
-H(0)          2.024e-39
-   H2              1.012e-39   1.014e-39   -38.995   -38.994     0.001     (0)  
-O(0)          8.101e-15
-   O2              4.035e-15   4.041e-15   -14.394   -14.393     0.001     (0)  
-   O[18O]          1.610e-17   1.613e-17   -16.793   -16.792     0.001     (0)  
-[13C](-4)     0.000e+00
-   [13C]H4         0.000e+00   0.000e+00  -123.920  -123.920     0.001     (0)  
-[13C](4)      6.849e-05
-   H[13C]O3-       5.524e-05   5.054e-05    -4.258    -4.296    -0.039     (0)  
-   [13C]O2         1.159e-05   1.161e-05    -4.936    -4.935     0.001     (0)  
-   CaH[13C]O3+     1.167e-06   1.070e-06    -5.933    -5.971    -0.037     (0)  
-   H[13C]O[18O]O-   1.102e-07   1.008e-07    -6.958    -6.996    -0.039     (0)  
-   H[13C][18O]O2-   1.102e-07   1.008e-07    -6.958    -6.996    -0.039     (0)  
-   H[13C]O2[18O]-   1.102e-07   1.008e-07    -6.958    -6.996    -0.039     (0)  
-   Ca[13C]O3       6.404e-08   6.415e-08    -7.194    -7.193     0.001     (0)  
-   [13C]O[18O]     4.821e-08   4.829e-08    -7.317    -7.316     0.001     (0)  
-   [13C]O3-2       3.285e-08   2.301e-08    -7.483    -7.638    -0.155     (0)  
-   CaH[13C]O2[18O]+   2.327e-09   2.135e-09    -8.633    -8.671    -0.037     (0)  
-   CaH[13C]O[18O]O+   2.327e-09   2.135e-09    -8.633    -8.671    -0.037     (0)  
-   CaH[13C][18O]O2+   2.327e-09   2.135e-09    -8.633    -8.671    -0.037     (0)  
-   Ca[13C]O2[18O]   3.833e-10   3.839e-10    -9.416    -9.416     0.001     (0)  
-   H[13C][18O]O[18O]-   2.199e-10   2.012e-10    -9.658    -9.696    -0.039     (0)  
-   H[13C]O[18O]2-   2.199e-10   2.012e-10    -9.658    -9.696    -0.039     (0)  
-   H[13C][18O]2O-   2.199e-10   2.012e-10    -9.658    -9.696    -0.039     (0)  
-   [13C]O2[18O]-2   1.966e-10   1.378e-10    -9.706    -9.861    -0.155     (0)  
-[14C](-4)     0.000e+00
-   [14C]H4         0.000e+00   0.000e+00  -135.398  -135.398     0.001     (0)  
-[14C](4)      2.294e-16
-   H[14C]O3-       1.853e-16   1.696e-16   -15.732   -15.771    -0.039     (0)  
-   [14C]O2         3.856e-17   3.863e-17   -16.414   -16.413     0.001     (0)  
-   CaH[14C]O3+     3.914e-18   3.590e-18   -17.407   -17.445    -0.037     (0)  
-   H[14C][18O]O2-   3.698e-19   3.383e-19   -18.432   -18.471    -0.039     (0)  
-   H[14C]O2[18O]-   3.698e-19   3.383e-19   -18.432   -18.471    -0.039     (0)  
-   H[14C]O[18O]O-   3.698e-19   3.383e-19   -18.432   -18.471    -0.039     (0)  
-   Ca[14C]O3       2.145e-19   2.149e-19   -18.668   -18.668     0.001     (0)  
-   [14C]O[18O]     1.604e-19   1.606e-19   -18.795   -18.794     0.001     (0)  
-   [14C]O3-2       1.101e-19   7.710e-20   -18.958   -19.113    -0.155     (0)  
-   CaH[14C]O[18O]O+   7.808e-21   7.163e-21   -20.107   -20.145    -0.037     (0)  
-   CaH[14C]O2[18O]+   7.808e-21   7.163e-21   -20.107   -20.145    -0.037     (0)  
-   CaH[14C][18O]O2+   7.808e-21   7.163e-21   -20.107   -20.145    -0.037     (0)  
-   Ca[14C]O2[18O]   1.284e-21   1.286e-21   -20.891   -20.891     0.001     (0)  
-   H[14C][18O]2O-   7.378e-22   6.750e-22   -21.132   -21.171    -0.039     (0)  
-   H[14C]O[18O]2-   7.378e-22   6.750e-22   -21.132   -21.171    -0.039     (0)  
-   H[14C][18O]O[18O]-   7.378e-22   6.750e-22   -21.132   -21.171    -0.039     (0)  
-   [14C]O2[18O]-2   6.588e-22   4.615e-22   -21.181   -21.336    -0.155     (0)  
+   CaHCO3+         9.932e-05   9.111e-05    -4.003    -4.040    -0.037     (0)  
+   CaCO3           5.461e-06   5.469e-06    -5.263    -5.262     0.001     (0)  
+   CaH[13C]O3+     1.110e-06   1.018e-06    -5.955    -5.992    -0.037     (0)  
+   CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   Ca[13C]O3       6.092e-08   6.102e-08    -7.215    -7.214     0.001     (0)  
+   CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
+H(0)          1.075e-13
+   H2              5.375e-14   5.384e-14   -13.270   -13.269     0.001     (0)  
+O(0)          0.000e+00
+   O2              0.000e+00   0.000e+00   -65.845   -65.844     0.001     (0)  
+   O[18O]          0.000e+00   0.000e+00   -68.244   -68.243     0.001     (0)  
+[13C](-4)     9.101e-22
+   [13C]H4         9.101e-22   9.116e-22   -21.041   -21.040     0.001     (0)  
+[13C](4)      6.515e-05
+   H[13C]O3-       5.255e-05   4.808e-05    -4.279    -4.318    -0.039     (0)  
+   [13C]O2         1.103e-05   1.105e-05    -4.957    -4.957     0.001     (0)  
+   CaH[13C]O3+     1.110e-06   1.018e-06    -5.955    -5.992    -0.037     (0)  
+   H[13C]O2[18O]-   1.049e-07   9.593e-08    -6.979    -7.018    -0.039     (0)  
+   H[13C]O[18O]O-   1.049e-07   9.593e-08    -6.979    -7.018    -0.039     (0)  
+   H[13C][18O]O2-   1.049e-07   9.593e-08    -6.979    -7.018    -0.039     (0)  
+   Ca[13C]O3       6.092e-08   6.102e-08    -7.215    -7.214     0.001     (0)  
+   [13C]O[18O]     4.587e-08   4.594e-08    -7.338    -7.338     0.001     (0)  
+   [13C]O3-2       3.125e-08   2.189e-08    -7.505    -7.660    -0.155     (0)  
+   CaH[13C]O2[18O]+   2.214e-09   2.031e-09    -8.655    -8.692    -0.037     (0)  
+   CaH[13C]O[18O]O+   2.214e-09   2.031e-09    -8.655    -8.692    -0.037     (0)  
+   CaH[13C][18O]O2+   2.214e-09   2.031e-09    -8.655    -8.692    -0.037     (0)  
+   Ca[13C]O2[18O]   3.647e-10   3.653e-10    -9.438    -9.437     0.001     (0)  
+   H[13C]O[18O]2-   2.092e-10   1.914e-10    -9.679    -9.718    -0.039     (0)  
+   H[13C][18O]2O-   2.092e-10   1.914e-10    -9.679    -9.718    -0.039     (0)  
+   H[13C][18O]O[18O]-   2.092e-10   1.914e-10    -9.679    -9.718    -0.039     (0)  
+   [13C]O2[18O]-2   1.871e-10   1.311e-10    -9.728    -9.883    -0.155     (0)  
+[14C](-4)     3.158e-33
+   [14C]H4         3.158e-33   3.163e-33   -32.501   -32.500     0.001     (0)  
+[14C](4)      2.277e-16
+   H[14C]O3-       1.839e-16   1.683e-16   -15.735   -15.774    -0.039     (0)  
+   [14C]O2         3.827e-17   3.834e-17   -16.417   -16.416     0.001     (0)  
+   CaH[14C]O3+     3.884e-18   3.563e-18   -17.411   -17.448    -0.037     (0)  
+   H[14C]O2[18O]-   3.670e-19   3.357e-19   -18.435   -18.474    -0.039     (0)  
+   H[14C]O[18O]O-   3.670e-19   3.357e-19   -18.435   -18.474    -0.039     (0)  
+   H[14C][18O]O2-   3.670e-19   3.357e-19   -18.435   -18.474    -0.039     (0)  
+   Ca[14C]O3       2.129e-19   2.133e-19   -18.672   -18.671     0.001     (0)  
+   [14C]O[18O]     1.592e-19   1.594e-19   -18.798   -18.797     0.001     (0)  
+   [14C]O3-2       1.092e-19   7.652e-20   -18.962   -19.116    -0.155     (0)  
+   CaH[14C]O2[18O]+   7.750e-21   7.109e-21   -20.111   -20.148    -0.037     (0)  
+   CaH[14C]O[18O]O+   7.750e-21   7.109e-21   -20.111   -20.148    -0.037     (0)  
+   CaH[14C][18O]O2+   7.750e-21   7.109e-21   -20.111   -20.148    -0.037     (0)  
+   Ca[14C]O2[18O]   1.275e-21   1.277e-21   -20.895   -20.894     0.001     (0)  
+   H[14C]O[18O]2-   7.322e-22   6.699e-22   -21.135   -21.174    -0.039     (0)  
+   H[14C][18O]2O-   7.322e-22   6.699e-22   -21.135   -21.174    -0.039     (0)  
+   H[14C][18O]O[18O]-   7.322e-22   6.699e-22   -21.135   -21.174    -0.039     (0)  
+   [14C]O2[18O]-2   6.538e-22   4.580e-22   -21.185   -21.339    -0.155     (0)  
 [18O](-2)     1.109e-01
    H2[18O]         1.108e-01   1.991e-03    -0.955    -2.701    -1.746     (0)  
-   HCO[18O]O-      9.379e-06   8.580e-06    -5.028    -5.066    -0.039     (0)  
-   HCO2[18O]-      9.379e-06   8.580e-06    -5.028    -5.066    -0.039     (0)  
-   HC[18O]O2-      9.379e-06   8.580e-06    -5.028    -5.066    -0.039     (0)  
-   CO[18O]         4.138e-06   4.145e-06    -5.383    -5.382     0.001     (0)  
-   CaHCO2[18O]+    1.981e-07   1.817e-07    -6.703    -6.741    -0.037     (0)  
-   CaHCO[18O]O+    1.981e-07   1.817e-07    -6.703    -6.741    -0.037     (0)  
-   CaHC[18O]O2+    1.981e-07   1.817e-07    -6.703    -6.741    -0.037     (0)  
-[18O](0)      1.613e-17
-   O[18O]          1.610e-17   1.613e-17   -16.793   -16.792     0.001     (0)  
-   [18O]2          1.606e-20   1.609e-20   -19.794   -19.794     0.001     (0)  
+   HCO2[18O]-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
+   HCO[18O]O-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
+   HC[18O]O2-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
+   CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
+   CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+[18O](0)      0.000e+00
+   O[18O]          0.000e+00   0.000e+00   -68.244   -68.243     0.001     (0)  
+   [18O]2          0.000e+00   0.000e+00   -71.245   -71.244     0.001     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
-  [13C][18O]2(g)   -8.83    -10.34   -1.50  [13C][18O]2
-  [13C]H4(g)     -121.06   -123.92   -2.86  [13C]H4
-  [13C]O2(g)       -3.47     -4.94   -1.47  [13C]O2
-  [13C]O[18O](g)   -5.85     -7.64   -1.79  [13C]O[18O]
-  [14C][18O]2(g)  -20.31    -21.81   -1.50  [14C][18O]2
-  [14C]H4(g)     -132.54   -135.40   -2.86  [14C]H4
-  [14C]O2(g)      -14.94    -16.41   -1.47  [14C]O2
-  [14C]O[18O](g)  -17.33    -19.11   -1.79  [14C]O[18O]
-  [18O]2(g)       -17.50    -19.79   -2.29  [18O]2
+  [13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
+  [13C]H4(g)      -18.18    -21.04   -2.86  [13C]H4
+  [13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
+  [13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
+  [14C][18O]2(g)  -20.31    -21.82   -1.50  [14C][18O]2
+  [14C]H4(g)      -29.64    -32.50   -2.86  [14C]H4
+  [14C]O2(g)      -14.95    -16.42   -1.47  [14C]O2
+  [14C]O[18O](g)  -17.33    -19.12   -1.79  [14C]O[18O]
+  [18O]2(g)       -68.95    -71.24   -2.29  [18O]2
   C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
-  Ca[13C][18O]3(s) -10.00     -1.84    8.16  Ca[13C][18O]3
-  Ca[13C]O2[18O](s)  -4.15      3.56    7.71  Ca[13C]O2[18O]
-  Ca[13C]O3(s)     -1.94      6.26    8.20  Ca[13C]O3
-  Ca[13C]O[18O]2(s)  -6.84      0.86    7.69  Ca[13C]O[18O]2
-  Ca[14C][18O]3(s) -21.47    -13.32    8.15  Ca[14C][18O]3
+  Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
+  Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
+  Ca[13C]O3(s)     -1.96      6.24    8.20  Ca[13C]O3
+  Ca[13C]O[18O]2(s)  -6.86      0.84    7.69  Ca[13C]O[18O]2
+  Ca[14C][18O]3(s) -21.48    -13.32    8.15  Ca[14C][18O]3
   Ca[14C]O2[18O](s) -15.62     -7.92    7.70  Ca[14C]O2[18O]
   Ca[14C]O3(s)    -13.41     -5.22    8.19  Ca[14C]O3
   Ca[14C]O[18O]2(s) -18.31    -10.62    7.69  Ca[14C]O[18O]2
@@ -11375,14 +11304,14 @@ O(0)          8.101e-15
   CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
   CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
   Calcite          -0.01     -8.49   -8.48  CaCO3
-  CH4(g)         -119.13   -121.99   -2.86  CH4
+  CH4(g)          -16.22    -19.08   -2.86  CH4
   CO2(g)           -1.53     -3.00   -1.47  CO2
   CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-  H2(g)           -35.84    -38.99   -3.15  H2
+  H2(g)           -10.12    -13.27   -3.15  H2
   H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
   H2O(g)           -1.51     -0.00    1.51  H2O
-  O2(g)           -11.50    -14.39   -2.89  O2
-  O[18O](g)       -14.20    -17.09   -2.89  O[18O]
+  O2(g)           -62.95    -65.84   -2.89  O2
+  O[18O](g)       -65.65    -68.54   -2.89  O[18O]
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -11406,12 +11335,6 @@ Beginning of batch-reaction calculations.
 
 Reaction step 1.
 
-WARNING: Maximum iterations exceeded, 100
-
-WARNING: Numerical method failed with this set of convergence parameters.
-
-WARNING: Trying reduced tolerance 1e-16 ...
-
 Using solution 1.	Solution after simulation 47.
 Using solid solution assemblage 1.	With [14C]
 Using reaction 1.	
@@ -11450,43 +11373,43 @@ Calcite added:             0
 Solid solution                Component        Moles  Delta moles   Mole fract
 
 Calcite                                     5.00e-04
-                                Calcite     4.91e-04     4.91e-04     9.82e-01
-                          CaCO2[18O](s)     3.02e-06     3.02e-06     6.05e-03
+                                Calcite     4.91e-04     4.91e-04     9.83e-01
+                          CaCO2[18O](s)     3.03e-06     3.03e-06     6.05e-03
                           CaCO[18O]2(s)     6.21e-09     6.21e-09     1.24e-05
                            CaC[18O]3(s)     4.25e-12     4.25e-12     8.50e-09
-                           Ca[13C]O3(s)     5.76e-06     5.76e-06     1.15e-02
-                      Ca[13C]O2[18O](s)     3.55e-08     3.55e-08     7.10e-05
-                      Ca[13C]O[18O]2(s)     7.28e-11     7.28e-11     1.46e-07
-                       Ca[13C][18O]3(s)     4.98e-14     4.98e-14     9.97e-11
-                           Ca[14C]O3(s)     1.79e-17     1.79e-17     3.58e-14
-                      Ca[14C]O2[18O](s)     1.00e-27     0.00e+00     2.00e-24
-                      Ca[14C]O[18O]2(s)     2.26e-22     2.26e-22     4.53e-19
-                       Ca[14C][18O]3(s)     1.00e-27     0.00e+00     2.00e-24
+                           Ca[13C]O3(s)     5.50e-06     5.50e-06     1.10e-02
+                      Ca[13C]O2[18O](s)     3.39e-08     3.39e-08     6.78e-05
+                      Ca[13C]O[18O]2(s)     6.95e-11     6.95e-11     1.39e-07
+                       Ca[13C][18O]3(s)     4.76e-14     4.76e-14     9.52e-11
+                           Ca[14C]O3(s)     1.78e-17     1.78e-17     3.55e-14
+                      Ca[14C]O2[18O](s)     1.09e-19     1.09e-19     2.19e-16
+                      Ca[14C]O[18O]2(s)     2.25e-22     2.25e-22     4.49e-19
+                       Ca[14C][18O]3(s)     1.54e-25     1.53e-25     3.07e-22
 
 --------------------------------Isotope Ratios---------------------------------
 
             Isotope Ratio	       Ratio	    Input Units
 
-     R(18O)              	 1.99519e-03	        -4.9909  permil    
-     R(13C)              	 1.16894e-02	         45.547  permil    
-     R(14C)              	 3.62291e-14	          3.081  pmc       
-     R(18O) H2O(l)       	 1.99519e-03	        -4.9924  permil    
-     R(18O) OH-          	 1.92122e-03	         -41.88  permil    
-     R(18O) H3O+         	 2.04132e-03	         18.015  permil    
-     R(13C) CO2(aq)      	 1.16058e-02	         38.064  permil    
-     R(14C) CO2(aq)      	 3.57121e-14	          3.037  pmc       
-     R(18O) CO2(aq)      	 2.07915e-03	         36.882  permil    
-     R(18O) HCO3-        	 1.99519e-03	        -4.9924  permil    
-     R(13C) HCO3-        	 1.17067e-02	         47.095  permil    
-     R(14C) HCO3-        	 3.63362e-14	         3.0901  pmc       
-     R(18O) CO3-2        	 1.99519e-03	        -4.9924  permil    
-     R(13C) CO3-2        	 1.16899e-02	         45.593  permil    
-     R(14C) CO3-2        	 3.62319e-14	         3.0812  pmc       
-     R(13C) CH4(aq)      	 1.16058e-02	         38.064  permil    
-     R(14C) CH4(aq)      	 3.57121e-14	          3.037  pmc       
+     R(18O)              	 1.99519e-03	        -4.9905  permil    
+     R(13C)              	 1.11575e-02	        -2.0336  permil    
+     R(14C)              	 3.59200e-14	         3.0547  pmc       
+     R(18O) H2O(l)       	 1.99519e-03	        -4.9921  permil    
+     R(18O) OH-          	 1.92122e-03	        -41.879  permil    
+     R(18O) H3O+         	 2.04133e-03	         18.016  permil    
+     R(13C) CO2(aq)      	 1.10776e-02	        -9.1756  permil    
+     R(14C) CO2(aq)      	 3.54073e-14	         3.0111  pmc       
+     R(18O) CO2(aq)      	 2.07916e-03	         36.882  permil    
+     R(18O) HCO3-        	 1.99519e-03	        -4.9921  permil    
+     R(13C) HCO3-        	 1.11740e-02	       -0.55558  permil    
+     R(14C) HCO3-        	 3.60261e-14	         3.0637  pmc       
+     R(18O) CO3-2        	 1.99519e-03	        -4.9921  permil    
+     R(13C) CO3-2        	 1.11580e-02	        -1.9899  permil    
+     R(14C) CO3-2        	 3.59228e-14	         3.0549  pmc       
+     R(13C) CH4(aq)      	 1.10776e-02	        -9.1756  permil    
+     R(14C) CH4(aq)      	 3.54073e-14	         3.0111  pmc       
      R(18O) Calcite      	 2.05263e-03	         23.654  permil    
-     R(13C) Calcite      	 1.17299e-02	         49.169  permil    
-     R(14C) Calcite      	 3.62570e-14	         3.0834  pmc       
+     R(13C) Calcite      	 1.11961e-02	          1.424  permil    
+     R(14C) Calcite      	 3.61689e-14	         3.0759  pmc       
 
 --------------------------------Isotope Alphas---------------------------------
 
@@ -11497,174 +11420,174 @@ Calcite                                     5.00e-04
 Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
 Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
 Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1    2.2204e-13             0
+Alpha 18O HCO3-/H2O(l)                            1             0             0
 Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
 Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1   -1.6048e-09             0
+Alpha 18O CO3-2/H2O(l)                            1   -1.6854e-09             0
 Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
 Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
-Alpha 13C CH4(aq)/CO2(aq)                         1   -1.4544e-11             0
-Alpha 14C CH4(aq)/CO2(aq)                         1   -4.1078e-12             0
+Alpha 13C CH4(aq)/CO2(aq)                         1    4.2188e-12             0
+Alpha 14C CH4(aq)/CO2(aq)                         1   -6.1062e-12             0
 Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
 Alpha 13C Calcite/CO2(aq)                    1.0107        10.641        10.641
-Alpha 14C Calcite/CO2(aq)                    1.0153        15.143        21.282
+Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 
 -----------------------------Solution composition------------------------------
 
 	Elements           Molality       Moles
 
-	C                 5.837e-03   5.820e-03
+	C                 5.840e-03   5.823e-03
 	Ca                2.451e-03   2.444e-03
-	[13C]             6.823e-05   6.803e-05
-	[14C]             2.115e-16   2.108e-16
+	[13C]             6.516e-05   6.497e-05
+	[14C]             2.098e-16   2.092e-16
 	[18O]             1.109e-01   1.106e-01
 
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.989      Charge balance
-                                       pe  =  -1.755      Adjusted to redox equilibrium
+                                       pe  =  -1.845      Adjusted to redox equilibrium
                         Activity of water  =   0.998
                  Ionic strength (mol/kgw)  =   7.138e-03
                        Mass of water (kg)  =   9.971e-01
                  Total alkalinity (eq/kg)  =   4.902e-03
-                       Total CO2 (mol/kg)  =   5.837e-03
-                         Temperature (�C)  =  25.00
-                  Electrical balance (eq)  =   3.452e-13
+                       Total CO2 (mol/kg)  =   5.840e-03
+                         Temperature (°C)  =  25.00
+                  Electrical balance (eq)  =   3.316e-13
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
-                               Iterations  = 184 (285 overall)
+                               Iterations  =  55
                                   Total H  = 1.110126e+02
                                   Total O  = 5.540996e+01
 
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm�/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
    H3O+            1.111e-07   1.027e-07    -6.954    -6.989    -0.034      0.00
    OH-             1.063e-07   9.713e-08    -6.973    -7.013    -0.039     (0)  
    H2O             5.556e+01   9.980e-01     1.745    -0.001     0.000     18.07
-C(-4)         3.362e-21
-   CH4             3.362e-21   3.368e-21   -20.473   -20.473     0.001     (0)  
-C(4)          5.837e-03
-   HCO3-           4.701e-03   4.301e-03    -2.328    -2.366    -0.039     (0)  
-   CO2             9.953e-04   9.969e-04    -3.002    -3.001     0.001     (0)  
-   CaHCO3+         9.927e-05   9.106e-05    -4.003    -4.041    -0.037     (0)  
-   HC[18O]O2-      9.379e-06   8.581e-06    -5.028    -5.066    -0.039     (0)  
-   HCO2[18O]-      9.379e-06   8.581e-06    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-      9.379e-06   8.581e-06    -5.028    -5.066    -0.039     (0)  
-   CaCO3           5.458e-06   5.467e-06    -5.263    -5.262     0.001     (0)  
-   CO[18O]         4.139e-06   4.145e-06    -5.383    -5.382     0.001     (0)  
-   CO3-2           2.800e-06   1.961e-06    -5.553    -5.707    -0.155     (0)  
-   CaHCO2[18O]+    1.981e-07   1.817e-07    -6.703    -6.741    -0.037     (0)  
-   CaHC[18O]O2+    1.981e-07   1.817e-07    -6.703    -6.741    -0.037     (0)  
-   CaHCO[18O]O+    1.981e-07   1.817e-07    -6.703    -6.741    -0.037     (0)  
-   CaCO2[18O]      3.267e-08   3.272e-08    -7.486    -7.485     0.001     (0)  
-   HC[18O]2O-      1.871e-08   1.712e-08    -7.728    -7.766    -0.039     (0)  
-   HCO[18O]2-      1.871e-08   1.712e-08    -7.728    -7.766    -0.039     (0)  
-   HC[18O]O[18O]-   1.871e-08   1.712e-08    -7.728    -7.766    -0.039     (0)  
-   CO2[18O]-2      1.676e-08   1.174e-08    -7.776    -7.930    -0.155     (0)  
+C(-4)         1.773e-20
+   CH4             1.773e-20   1.775e-20   -19.751   -19.751     0.001     (0)  
+C(4)          5.840e-03
+   HCO3-           4.703e-03   4.303e-03    -2.328    -2.366    -0.039     (0)  
+   CO2             9.958e-04   9.974e-04    -3.002    -3.001     0.001     (0)  
+   CaHCO3+         9.932e-05   9.111e-05    -4.003    -4.040    -0.037     (0)  
+   HCO2[18O]-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
+   HCO[18O]O-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
+   HC[18O]O2-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
+   CaCO3           5.461e-06   5.469e-06    -5.263    -5.262     0.001     (0)  
+   CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
+   CO3-2           2.801e-06   1.962e-06    -5.553    -5.707    -0.155     (0)  
+   CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
+   HCO[18O]2-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
+   HC[18O]2O-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
+   HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
+   CO2[18O]-2      1.677e-08   1.175e-08    -7.776    -7.930    -0.155     (0)  
 Ca            2.451e-03
    Ca+2            2.345e-03   1.659e-03    -2.630    -2.780    -0.150     (0)  
-   CaHCO3+         9.927e-05   9.106e-05    -4.003    -4.041    -0.037     (0)  
-   CaCO3           5.458e-06   5.467e-06    -5.263    -5.262     0.001     (0)  
-   CaH[13C]O3+     1.162e-06   1.066e-06    -5.935    -5.972    -0.037     (0)  
-   CaHCO2[18O]+    1.981e-07   1.817e-07    -6.703    -6.741    -0.037     (0)  
-   CaHC[18O]O2+    1.981e-07   1.817e-07    -6.703    -6.741    -0.037     (0)  
-   CaHCO[18O]O+    1.981e-07   1.817e-07    -6.703    -6.741    -0.037     (0)  
-   Ca[13C]O3       6.380e-08   6.390e-08    -7.195    -7.194     0.001     (0)  
-   CaCO2[18O]      3.267e-08   3.272e-08    -7.486    -7.485     0.001     (0)  
-H(0)          4.836e-14
-   H2              2.418e-14   2.422e-14   -13.617   -13.616     0.001     (0)  
+   CaHCO3+         9.932e-05   9.111e-05    -4.003    -4.040    -0.037     (0)  
+   CaCO3           5.461e-06   5.469e-06    -5.263    -5.262     0.001     (0)  
+   CaH[13C]O3+     1.110e-06   1.018e-06    -5.955    -5.992    -0.037     (0)  
+   CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   Ca[13C]O3       6.093e-08   6.103e-08    -7.215    -7.214     0.001     (0)  
+   CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
+H(0)          7.327e-14
+   H2              3.663e-14   3.669e-14   -13.436   -13.435     0.001     (0)  
 O(0)          0.000e+00
-   O2              0.000e+00   0.000e+00   -65.151   -65.150     0.001     (0)  
-   O[18O]          0.000e+00   0.000e+00   -67.550   -67.549     0.001     (0)  
-[13C](-4)     3.902e-23
-   [13C]H4         3.902e-23   3.909e-23   -22.409   -22.408     0.001     (0)  
-[13C](4)      6.823e-05
-   H[13C]O3-       5.503e-05   5.035e-05    -4.259    -4.298    -0.039     (0)  
-   [13C]O2         1.155e-05   1.157e-05    -4.937    -4.937     0.001     (0)  
-   CaH[13C]O3+     1.162e-06   1.066e-06    -5.935    -5.972    -0.037     (0)  
-   H[13C][18O]O2-   1.098e-07   1.005e-07    -6.959    -6.998    -0.039     (0)  
-   H[13C]O2[18O]-   1.098e-07   1.005e-07    -6.959    -6.998    -0.039     (0)  
-   H[13C]O[18O]O-   1.098e-07   1.005e-07    -6.959    -6.998    -0.039     (0)  
-   Ca[13C]O3       6.380e-08   6.390e-08    -7.195    -7.194     0.001     (0)  
-   [13C]O[18O]     4.803e-08   4.811e-08    -7.318    -7.318     0.001     (0)  
-   [13C]O3-2       3.273e-08   2.293e-08    -7.485    -7.640    -0.155     (0)  
-   CaH[13C]O[18O]O+   2.319e-09   2.127e-09    -8.635    -8.672    -0.037     (0)  
-   CaH[13C][18O]O2+   2.319e-09   2.127e-09    -8.635    -8.672    -0.037     (0)  
-   CaH[13C]O2[18O]+   2.319e-09   2.127e-09    -8.635    -8.672    -0.037     (0)  
-   Ca[13C]O2[18O]   3.819e-10   3.825e-10    -9.418    -9.417     0.001     (0)  
-   H[13C][18O]O[18O]-   2.191e-10   2.004e-10    -9.659    -9.698    -0.039     (0)  
-   H[13C]O[18O]2-   2.191e-10   2.004e-10    -9.659    -9.698    -0.039     (0)  
-   H[13C][18O]2O-   2.191e-10   2.004e-10    -9.659    -9.698    -0.039     (0)  
-   [13C]O2[18O]-2   1.959e-10   1.372e-10    -9.708    -9.863    -0.155     (0)  
-[14C](-4)     1.201e-34
-   [14C]H4         1.201e-34   1.203e-34   -33.921   -33.920     0.001     (0)  
-[14C](4)      2.115e-16
-   H[14C]O3-       1.708e-16   1.563e-16   -15.767   -15.806    -0.039     (0)  
-   [14C]O2         3.554e-17   3.560e-17   -16.449   -16.449     0.001     (0)  
-   CaH[14C]O3+     3.607e-18   3.309e-18   -17.443   -17.480    -0.037     (0)  
-   H[14C][18O]O2-   3.408e-19   3.118e-19   -18.467   -18.506    -0.039     (0)  
-   H[14C]O2[18O]-   3.408e-19   3.118e-19   -18.467   -18.506    -0.039     (0)  
-   H[14C]O[18O]O-   3.408e-19   3.118e-19   -18.467   -18.506    -0.039     (0)  
-   Ca[14C]O3       1.977e-19   1.981e-19   -18.704   -18.703     0.001     (0)  
-   [14C]O[18O]     1.478e-19   1.480e-19   -18.830   -18.830     0.001     (0)  
-   [14C]O3-2       1.014e-19   7.106e-20   -18.994   -19.148    -0.155     (0)  
-   CaH[14C]O[18O]O+   7.197e-21   6.602e-21   -20.143   -20.180    -0.037     (0)  
-   CaH[14C]O2[18O]+   7.197e-21   6.602e-21   -20.143   -20.180    -0.037     (0)  
-   CaH[14C][18O]O2+   7.197e-21   6.602e-21   -20.143   -20.180    -0.037     (0)  
-   Ca[14C]O2[18O]   1.184e-21   1.186e-21   -20.927   -20.926     0.001     (0)  
-   H[14C]O[18O]2-   6.800e-22   6.221e-22   -21.168   -21.206    -0.039     (0)  
-   H[14C][18O]O[18O]-   6.800e-22   6.221e-22   -21.168   -21.206    -0.039     (0)  
-   H[14C][18O]2O-   6.800e-22   6.221e-22   -21.168   -21.206    -0.039     (0)  
-   [14C]O2[18O]-2   6.072e-22   4.253e-22   -21.217   -21.371    -0.155     (0)  
+   O2              0.000e+00   0.000e+00   -65.512   -65.511     0.001     (0)  
+   O[18O]          0.000e+00   0.000e+00   -67.911   -67.910     0.001     (0)  
+[13C](-4)     1.964e-22
+   [13C]H4         1.964e-22   1.967e-22   -21.707   -21.706     0.001     (0)  
+[13C](4)      6.516e-05
+   H[13C]O3-       5.256e-05   4.808e-05    -4.279    -4.318    -0.039     (0)  
+   [13C]O2         1.103e-05   1.105e-05    -4.957    -4.957     0.001     (0)  
+   CaH[13C]O3+     1.110e-06   1.018e-06    -5.955    -5.992    -0.037     (0)  
+   H[13C]O2[18O]-   1.049e-07   9.593e-08    -6.979    -7.018    -0.039     (0)  
+   H[13C]O[18O]O-   1.049e-07   9.593e-08    -6.979    -7.018    -0.039     (0)  
+   H[13C][18O]O2-   1.049e-07   9.593e-08    -6.979    -7.018    -0.039     (0)  
+   Ca[13C]O3       6.093e-08   6.103e-08    -7.215    -7.214     0.001     (0)  
+   [13C]O[18O]     4.587e-08   4.595e-08    -7.338    -7.338     0.001     (0)  
+   [13C]O3-2       3.126e-08   2.190e-08    -7.505    -7.660    -0.155     (0)  
+   CaH[13C]O2[18O]+   2.214e-09   2.031e-09    -8.655    -8.692    -0.037     (0)  
+   CaH[13C]O[18O]O+   2.214e-09   2.031e-09    -8.655    -8.692    -0.037     (0)  
+   CaH[13C][18O]O2+   2.214e-09   2.031e-09    -8.655    -8.692    -0.037     (0)  
+   Ca[13C]O2[18O]   3.647e-10   3.653e-10    -9.438    -9.437     0.001     (0)  
+   H[13C]O[18O]2-   2.092e-10   1.914e-10    -9.679    -9.718    -0.039     (0)  
+   H[13C][18O]2O-   2.092e-10   1.914e-10    -9.679    -9.718    -0.039     (0)  
+   H[13C][18O]O[18O]-   2.092e-10   1.914e-10    -9.679    -9.718    -0.039     (0)  
+   [13C]O2[18O]-2   1.871e-10   1.311e-10    -9.728    -9.883    -0.155     (0)  
+[14C](-4)     6.276e-34
+   [14C]H4         6.276e-34   6.286e-34   -33.202   -33.202     0.001     (0)  
+[14C](4)      2.098e-16
+   H[14C]O3-       1.694e-16   1.550e-16   -15.771   -15.810    -0.039     (0)  
+   [14C]O2         3.526e-17   3.532e-17   -16.453   -16.452     0.001     (0)  
+   CaH[14C]O3+     3.578e-18   3.282e-18   -17.446   -17.484    -0.037     (0)  
+   H[14C]O2[18O]-   3.381e-19   3.093e-19   -18.471   -18.510    -0.039     (0)  
+   H[14C]O[18O]O-   3.381e-19   3.093e-19   -18.471   -18.510    -0.039     (0)  
+   H[14C][18O]O2-   3.381e-19   3.093e-19   -18.471   -18.510    -0.039     (0)  
+   Ca[14C]O3       1.962e-19   1.965e-19   -18.707   -18.707     0.001     (0)  
+   [14C]O[18O]     1.466e-19   1.469e-19   -18.834   -18.833     0.001     (0)  
+   [14C]O3-2       1.006e-19   7.049e-20   -18.997   -19.152    -0.155     (0)  
+   CaH[14C]O2[18O]+   7.139e-21   6.549e-21   -20.146   -20.184    -0.037     (0)  
+   CaH[14C]O[18O]O+   7.139e-21   6.549e-21   -20.146   -20.184    -0.037     (0)  
+   CaH[14C][18O]O2+   7.139e-21   6.549e-21   -20.146   -20.184    -0.037     (0)  
+   Ca[14C]O2[18O]   1.174e-21   1.176e-21   -20.930   -20.930     0.001     (0)  
+   H[14C]O[18O]2-   6.745e-22   6.171e-22   -21.171   -21.210    -0.039     (0)  
+   H[14C][18O]2O-   6.745e-22   6.171e-22   -21.171   -21.210    -0.039     (0)  
+   H[14C][18O]O[18O]-   6.745e-22   6.171e-22   -21.171   -21.210    -0.039     (0)  
+   [14C]O2[18O]-2   6.023e-22   4.219e-22   -21.220   -21.375    -0.155     (0)  
 [18O](-2)     1.109e-01
    H2[18O]         1.108e-01   1.991e-03    -0.955    -2.701    -1.746     (0)  
-   HCO[18O]O-      9.379e-06   8.581e-06    -5.028    -5.066    -0.039     (0)  
-   HCO2[18O]-      9.379e-06   8.581e-06    -5.028    -5.066    -0.039     (0)  
-   HC[18O]O2-      9.379e-06   8.581e-06    -5.028    -5.066    -0.039     (0)  
-   CO[18O]         4.139e-06   4.145e-06    -5.383    -5.382     0.001     (0)  
-   CaHCO2[18O]+    1.981e-07   1.817e-07    -6.703    -6.741    -0.037     (0)  
-   CaHC[18O]O2+    1.981e-07   1.817e-07    -6.703    -6.741    -0.037     (0)  
-   CaHCO[18O]O+    1.981e-07   1.817e-07    -6.703    -6.741    -0.037     (0)  
+   HCO2[18O]-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
+   HCO[18O]O-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
+   HC[18O]O2-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
+   CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
+   CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
 [18O](0)      0.000e+00
-   O[18O]          0.000e+00   0.000e+00   -67.550   -67.549     0.001     (0)  
-   [18O]2          0.000e+00   0.000e+00   -70.551   -70.550     0.001     (0)  
+   O[18O]          0.000e+00   0.000e+00   -67.911   -67.910     0.001     (0)  
+   [18O]2          0.000e+00   0.000e+00   -70.912   -70.911     0.001     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
-  [13C][18O]2(g)   -8.83    -10.34   -1.50  [13C][18O]2
-  [13C]H4(g)      -19.55    -22.41   -2.86  [13C]H4
-  [13C]O2(g)       -3.47     -4.94   -1.47  [13C]O2
-  [13C]O[18O](g)   -5.85     -7.64   -1.79  [13C]O[18O]
+  [13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
+  [13C]H4(g)      -18.85    -21.71   -2.86  [13C]H4
+  [13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
+  [13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
   [14C][18O]2(g)  -20.35    -21.85   -1.50  [14C][18O]2
-  [14C]H4(g)      -31.06    -33.92   -2.86  [14C]H4
+  [14C]H4(g)      -30.34    -33.20   -2.86  [14C]H4
   [14C]O2(g)      -14.98    -16.45   -1.47  [14C]O2
   [14C]O[18O](g)  -17.36    -19.15   -1.79  [14C]O[18O]
-  [18O]2(g)       -68.26    -70.55   -2.29  [18O]2
+  [18O]2(g)       -68.62    -70.91   -2.29  [18O]2
   C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
-  Ca[13C][18O]3(s) -10.00     -1.84    8.16  Ca[13C][18O]3
-  Ca[13C]O2[18O](s)  -4.15      3.56    7.71  Ca[13C]O2[18O]
-  Ca[13C]O3(s)     -1.94      6.26    8.20  Ca[13C]O3
-  Ca[13C]O[18O]2(s)  -6.84      0.86    7.69  Ca[13C]O[18O]2
-  Ca[14C][18O]3(s) -21.51    -13.35    8.15  Ca[14C][18O]3
-  Ca[14C]O2[18O](s) -15.66     -7.95    7.70  Ca[14C]O2[18O]
-  Ca[14C]O3(s)    -13.45     -5.25    8.19  Ca[14C]O3
-  Ca[14C]O[18O]2(s) -18.34    -10.65    7.69  Ca[14C]O[18O]2
+  Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
+  Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
+  Ca[13C]O3(s)     -1.96      6.24    8.20  Ca[13C]O3
+  Ca[13C]O[18O]2(s)  -6.86      0.84    7.69  Ca[13C]O[18O]2
+  Ca[14C][18O]3(s) -21.51    -13.36    8.15  Ca[14C][18O]3
+  Ca[14C]O2[18O](s) -15.66     -7.96    7.70  Ca[14C]O2[18O]
+  Ca[14C]O3(s)    -13.45     -5.26    8.19  Ca[14C]O3
+  Ca[14C]O[18O]2(s) -18.35    -10.66    7.69  Ca[14C]O[18O]2
   CaC[18O]3(s)     -8.07      0.09    8.16  CaC[18O]3
   CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
   CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
   Calcite          -0.01     -8.49   -8.48  CaCO3
-  CH4(g)          -17.61    -20.47   -2.86  CH4
+  CH4(g)          -16.89    -19.75   -2.86  CH4
   CO2(g)           -1.53     -3.00   -1.47  CO2
   CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-  H2(g)           -10.47    -13.62   -3.15  H2
+  H2(g)           -10.29    -13.44   -3.15  H2
   H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
   H2O(g)           -1.51     -0.00    1.51  H2O
-  O2(g)           -62.26    -65.15   -2.89  O2
-  O[18O](g)       -64.96    -67.85   -2.89  O[18O]
+  O2(g)           -62.62    -65.51   -2.89  O2
+  O[18O](g)       -65.32    -68.21   -2.89  O[18O]
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -11732,43 +11655,43 @@ Calcite added:             0
 Solid solution                Component        Moles  Delta moles   Mole fract
 
 Calcite                                     5.00e-04
-                                Calcite     4.91e-04     4.91e-04     9.82e-01
-                          CaCO2[18O](s)     3.02e-06     3.02e-06     6.05e-03
+                                Calcite     4.91e-04     4.91e-04     9.83e-01
+                          CaCO2[18O](s)     3.03e-06     3.03e-06     6.05e-03
                           CaCO[18O]2(s)     6.21e-09     6.21e-09     1.24e-05
                            CaC[18O]3(s)     4.25e-12     4.25e-12     8.50e-09
-                           Ca[13C]O3(s)     5.74e-06     5.74e-06     1.15e-02
-                      Ca[13C]O2[18O](s)     3.54e-08     3.54e-08     7.07e-05
-                      Ca[13C]O[18O]2(s)     7.26e-11     7.26e-11     1.45e-07
-                       Ca[13C][18O]3(s)     4.97e-14     4.97e-14     9.93e-11
-                           Ca[14C]O3(s)     1.65e-17     1.65e-17     3.30e-14
-                      Ca[14C]O2[18O](s)     1.02e-19     1.02e-19     2.03e-16
-                      Ca[14C]O[18O]2(s)     2.09e-22     2.09e-22     4.17e-19
-                       Ca[14C][18O]3(s)     1.01e-27     1.00e-29     2.02e-24
+                           Ca[13C]O3(s)     5.50e-06     5.50e-06     1.10e-02
+                      Ca[13C]O2[18O](s)     3.39e-08     3.39e-08     6.78e-05
+                      Ca[13C]O[18O]2(s)     6.96e-11     6.96e-11     1.39e-07
+                       Ca[13C][18O]3(s)     4.76e-14     4.76e-14     9.52e-11
+                           Ca[14C]O3(s)     1.64e-17     1.64e-17     3.27e-14
+                      Ca[14C]O2[18O](s)     1.01e-19     1.01e-19     2.02e-16
+                      Ca[14C]O[18O]2(s)     2.07e-22     2.07e-22     4.14e-19
+                       Ca[14C][18O]3(s)     1.42e-25     1.41e-25     2.83e-22
 
 --------------------------------Isotope Ratios---------------------------------
 
             Isotope Ratio	       Ratio	    Input Units
 
-     R(18O)              	 1.99519e-03	        -4.9907  permil    
-     R(13C)              	 1.16482e-02	          41.86  permil    
-     R(14C)              	 3.33739e-14	         2.8382  pmc       
-     R(18O) H2O(l)       	 1.99519e-03	        -4.9922  permil    
-     R(18O) OH-          	 1.92122e-03	         -41.88  permil    
-     R(18O) H3O+         	 2.04132e-03	         18.016  permil    
-     R(13C) CO2(aq)      	 1.15648e-02	         34.404  permil    
-     R(14C) CO2(aq)      	 3.28976e-14	         2.7977  pmc       
+     R(18O)              	 1.99519e-03	        -4.9904  permil    
+     R(13C)              	 1.11580e-02	        -1.9829  permil    
+     R(14C)              	 3.30905e-14	         2.8141  pmc       
+     R(18O) H2O(l)       	 1.99519e-03	        -4.9919  permil    
+     R(18O) OH-          	 1.92122e-03	        -41.879  permil    
+     R(18O) H3O+         	 2.04133e-03	         18.016  permil    
+     R(13C) CO2(aq)      	 1.10782e-02	        -9.1253  permil    
+     R(14C) CO2(aq)      	 3.26182e-14	         2.7739  pmc       
      R(18O) CO2(aq)      	 2.07916e-03	         36.882  permil    
-     R(18O) HCO3-        	 1.99519e-03	        -4.9922  permil    
-     R(13C) HCO3-        	 1.16655e-02	         43.403  permil    
-     R(14C) HCO3-        	 3.34725e-14	         2.8466  pmc       
-     R(18O) CO3-2        	 1.99519e-03	        -4.9922  permil    
-     R(13C) CO3-2        	 1.16487e-02	         41.905  permil    
-     R(14C) CO3-2        	 3.33765e-14	         2.8384  pmc       
-     R(13C) CH4(aq)      	 1.15648e-02	         34.404  permil    
-     R(14C) CH4(aq)      	 3.28976e-14	         2.7977  pmc       
+     R(18O) HCO3-        	 1.99519e-03	        -4.9919  permil    
+     R(13C) HCO3-        	 1.11746e-02	        -0.5048  permil    
+     R(14C) HCO3-        	 3.31883e-14	         2.8224  pmc       
+     R(18O) CO3-2        	 1.99519e-03	        -4.9919  permil    
+     R(13C) CO3-2        	 1.11585e-02	        -1.9392  permil    
+     R(14C) CO3-2        	 3.30931e-14	         2.8143  pmc       
+     R(13C) CH4(aq)      	 1.10782e-02	        -9.1253  permil    
+     R(14C) CH4(aq)      	 3.26182e-14	         2.7739  pmc       
      R(18O) Calcite      	 2.05263e-03	         23.654  permil    
-     R(13C) Calcite      	 1.16886e-02	         45.469  permil    
-     R(14C) Calcite      	 3.36052e-14	         2.8579  pmc       
+     R(13C) Calcite      	 1.11967e-02	         1.4749  permil    
+     R(14C) Calcite      	 3.33199e-14	         2.8336  pmc       
 
 --------------------------------Isotope Alphas---------------------------------
 
@@ -11779,14 +11702,14 @@ Calcite                                     5.00e-04
 Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
 Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
 Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1   -2.4425e-12             0
+Alpha 18O HCO3-/H2O(l)                            1    2.2204e-13             0
 Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
 Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1   -1.7917e-09             0
+Alpha 18O CO3-2/H2O(l)                            1   -1.6611e-09             0
 Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
 Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
-Alpha 13C CH4(aq)/CO2(aq)                         1   -7.7716e-13             0
-Alpha 14C CH4(aq)/CO2(aq)                         1   -1.2879e-11             0
+Alpha 13C CH4(aq)/CO2(aq)                         1   -3.5527e-12             0
+Alpha 14C CH4(aq)/CO2(aq)                         1   -5.7732e-12             0
 Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
 Alpha 13C Calcite/CO2(aq)                    1.0107        10.641        10.641
 Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
@@ -11795,158 +11718,158 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 
 	Elements           Molality       Moles
 
-	C                 5.837e-03   5.820e-03
+	C                 5.840e-03   5.823e-03
 	Ca                2.451e-03   2.444e-03
-	[13C]             6.799e-05   6.779e-05
-	[14C]             1.948e-16   1.942e-16
+	[13C]             6.516e-05   6.497e-05
+	[14C]             1.932e-16   1.927e-16
 	[18O]             1.109e-01   1.106e-01
 
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.989      Charge balance
-                                       pe  =  -1.560      Adjusted to redox equilibrium
+                                       pe  =  -1.895      Adjusted to redox equilibrium
                         Activity of water  =   0.998
                  Ionic strength (mol/kgw)  =   7.138e-03
                        Mass of water (kg)  =   9.971e-01
                  Total alkalinity (eq/kg)  =   4.902e-03
-                       Total CO2 (mol/kg)  =   5.837e-03
-                         Temperature (�C)  =  25.00
-                  Electrical balance (eq)  =   3.452e-13
+                       Total CO2 (mol/kg)  =   5.840e-03
+                         Temperature (°C)  =  25.00
+                  Electrical balance (eq)  =   3.317e-13
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
-                               Iterations  =  61 (162 overall)
+                               Iterations  =  65 (166 overall)
                                   Total H  = 1.110126e+02
                                   Total O  = 5.540996e+01
 
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm�/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
    H3O+            1.111e-07   1.027e-07    -6.954    -6.989    -0.034      0.00
    OH-             1.063e-07   9.713e-08    -6.973    -7.013    -0.039     (0)  
    H2O             5.556e+01   9.980e-01     1.745    -0.001     0.000     18.07
-C(-4)         9.243e-23
-   CH4             9.243e-23   9.259e-23   -22.034   -22.033     0.001     (0)  
-C(4)          5.837e-03
-   HCO3-           4.701e-03   4.301e-03    -2.328    -2.366    -0.039     (0)  
-   CO2             9.953e-04   9.969e-04    -3.002    -3.001     0.001     (0)  
-   CaHCO3+         9.927e-05   9.107e-05    -4.003    -4.041    -0.037     (0)  
-   HCO2[18O]-      9.380e-06   8.581e-06    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-      9.380e-06   8.581e-06    -5.028    -5.066    -0.039     (0)  
-   HC[18O]O2-      9.380e-06   8.581e-06    -5.028    -5.066    -0.039     (0)  
-   CaCO3           5.458e-06   5.467e-06    -5.263    -5.262     0.001     (0)  
-   CO[18O]         4.139e-06   4.146e-06    -5.383    -5.382     0.001     (0)  
-   CO3-2           2.800e-06   1.961e-06    -5.553    -5.707    -0.155     (0)  
-   CaHCO2[18O]+    1.981e-07   1.817e-07    -6.703    -6.741    -0.037     (0)  
-   CaHCO[18O]O+    1.981e-07   1.817e-07    -6.703    -6.741    -0.037     (0)  
-   CaHC[18O]O2+    1.981e-07   1.817e-07    -6.703    -6.741    -0.037     (0)  
-   CaCO2[18O]      3.267e-08   3.272e-08    -7.486    -7.485     0.001     (0)  
-   HC[18O]2O-      1.871e-08   1.712e-08    -7.728    -7.766    -0.039     (0)  
-   HCO[18O]2-      1.871e-08   1.712e-08    -7.728    -7.766    -0.039     (0)  
-   HC[18O]O[18O]-   1.871e-08   1.712e-08    -7.728    -7.766    -0.039     (0)  
-   CO2[18O]-2      1.676e-08   1.174e-08    -7.776    -7.930    -0.155     (0)  
+C(-4)         4.432e-20
+   CH4             4.432e-20   4.439e-20   -19.353   -19.353     0.001     (0)  
+C(4)          5.840e-03
+   HCO3-           4.703e-03   4.303e-03    -2.328    -2.366    -0.039     (0)  
+   CO2             9.958e-04   9.974e-04    -3.002    -3.001     0.001     (0)  
+   CaHCO3+         9.932e-05   9.111e-05    -4.003    -4.040    -0.037     (0)  
+   HCO2[18O]-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
+   HCO[18O]O-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
+   HC[18O]O2-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
+   CaCO3           5.461e-06   5.469e-06    -5.263    -5.262     0.001     (0)  
+   CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
+   CO3-2           2.801e-06   1.962e-06    -5.553    -5.707    -0.155     (0)  
+   CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
+   HCO[18O]2-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
+   HC[18O]2O-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
+   HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
+   CO2[18O]-2      1.677e-08   1.175e-08    -7.776    -7.930    -0.155     (0)  
 Ca            2.451e-03
    Ca+2            2.345e-03   1.659e-03    -2.630    -2.780    -0.150     (0)  
-   CaHCO3+         9.927e-05   9.107e-05    -4.003    -4.041    -0.037     (0)  
-   CaCO3           5.458e-06   5.467e-06    -5.263    -5.262     0.001     (0)  
-   CaH[13C]O3+     1.158e-06   1.062e-06    -5.936    -5.974    -0.037     (0)  
-   CaHCO2[18O]+    1.981e-07   1.817e-07    -6.703    -6.741    -0.037     (0)  
-   CaHC[18O]O2+    1.981e-07   1.817e-07    -6.703    -6.741    -0.037     (0)  
-   CaHCO[18O]O+    1.981e-07   1.817e-07    -6.703    -6.741    -0.037     (0)  
-   Ca[13C]O3       6.358e-08   6.368e-08    -7.197    -7.196     0.001     (0)  
-   CaCO2[18O]      3.267e-08   3.272e-08    -7.486    -7.485     0.001     (0)  
-H(0)          1.969e-14
-   H2              9.846e-15   9.862e-15   -14.007   -14.006     0.001     (0)  
+   CaHCO3+         9.932e-05   9.111e-05    -4.003    -4.040    -0.037     (0)  
+   CaCO3           5.461e-06   5.469e-06    -5.263    -5.262     0.001     (0)  
+   CaH[13C]O3+     1.110e-06   1.018e-06    -5.955    -5.992    -0.037     (0)  
+   CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   Ca[13C]O3       6.093e-08   6.103e-08    -7.215    -7.214     0.001     (0)  
+   CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
+H(0)          9.213e-14
+   H2              4.607e-14   4.614e-14   -13.337   -13.336     0.001     (0)  
 O(0)          0.000e+00
-   O2              0.000e+00   0.000e+00   -64.370   -64.370     0.001     (0)  
-   O[18O]          0.000e+00   0.000e+00   -66.769   -66.769     0.001     (0)  
-[13C](-4)     1.069e-24
-   [13C]H4         1.069e-24   1.071e-24   -23.971   -23.970     0.001     (0)  
-[13C](4)      6.799e-05
-   H[13C]O3-       5.484e-05   5.017e-05    -4.261    -4.300    -0.039     (0)  
-   [13C]O2         1.151e-05   1.153e-05    -4.939    -4.938     0.001     (0)  
-   CaH[13C]O3+     1.158e-06   1.062e-06    -5.936    -5.974    -0.037     (0)  
-   H[13C]O2[18O]-   1.094e-07   1.001e-07    -6.961    -7.000    -0.039     (0)  
-   H[13C]O[18O]O-   1.094e-07   1.001e-07    -6.961    -7.000    -0.039     (0)  
-   H[13C][18O]O2-   1.094e-07   1.001e-07    -6.961    -7.000    -0.039     (0)  
-   Ca[13C]O3       6.358e-08   6.368e-08    -7.197    -7.196     0.001     (0)  
-   [13C]O[18O]     4.786e-08   4.794e-08    -7.320    -7.319     0.001     (0)  
-   [13C]O3-2       3.261e-08   2.285e-08    -7.487    -7.641    -0.155     (0)  
-   CaH[13C][18O]O2+   2.311e-09   2.120e-09    -8.636    -8.674    -0.037     (0)  
-   CaH[13C]O2[18O]+   2.311e-09   2.120e-09    -8.636    -8.674    -0.037     (0)  
-   CaH[13C]O[18O]O+   2.311e-09   2.120e-09    -8.636    -8.674    -0.037     (0)  
-   Ca[13C]O2[18O]   3.805e-10   3.812e-10    -9.420    -9.419     0.001     (0)  
-   H[13C][18O]O[18O]-   2.183e-10   1.997e-10    -9.661    -9.700    -0.039     (0)  
-   H[13C]O[18O]2-   2.183e-10   1.997e-10    -9.661    -9.700    -0.039     (0)  
-   H[13C][18O]2O-   2.183e-10   1.997e-10    -9.661    -9.700    -0.039     (0)  
-   [13C]O2[18O]-2   1.952e-10   1.368e-10    -9.709    -9.864    -0.155     (0)  
-[14C](-4)     3.041e-36
-   [14C]H4         3.041e-36   3.046e-36   -35.517   -35.516     0.001     (0)  
-[14C](4)      1.948e-16
-   H[14C]O3-       1.574e-16   1.440e-16   -15.803   -15.842    -0.039     (0)  
-   [14C]O2         3.274e-17   3.280e-17   -16.485   -16.484     0.001     (0)  
-   CaH[14C]O3+     3.323e-18   3.048e-18   -17.478   -17.516    -0.037     (0)  
-   H[14C][18O]O2-   3.140e-19   2.872e-19   -18.503   -18.542    -0.039     (0)  
-   H[14C]O2[18O]-   3.140e-19   2.872e-19   -18.503   -18.542    -0.039     (0)  
-   H[14C]O[18O]O-   3.140e-19   2.872e-19   -18.503   -18.542    -0.039     (0)  
-   Ca[14C]O3       1.822e-19   1.825e-19   -18.740   -18.739     0.001     (0)  
-   [14C]O[18O]     1.362e-19   1.364e-19   -18.866   -18.865     0.001     (0)  
-   [14C]O3-2       9.345e-20   6.546e-20   -19.029   -19.184    -0.155     (0)  
-   CaH[14C]O[18O]O+   6.630e-21   6.082e-21   -20.178   -20.216    -0.037     (0)  
-   CaH[14C]O2[18O]+   6.630e-21   6.082e-21   -20.178   -20.216    -0.037     (0)  
-   CaH[14C][18O]O2+   6.630e-21   6.082e-21   -20.178   -20.216    -0.037     (0)  
-   Ca[14C]O2[18O]   1.090e-21   1.092e-21   -20.962   -20.962     0.001     (0)  
-   H[14C][18O]O[18O]-   6.264e-22   5.731e-22   -21.203   -21.242    -0.039     (0)  
-   H[14C][18O]2O-   6.264e-22   5.731e-22   -21.203   -21.242    -0.039     (0)  
-   H[14C]O[18O]2-   6.264e-22   5.731e-22   -21.203   -21.242    -0.039     (0)  
-   [14C]O2[18O]-2   5.593e-22   3.918e-22   -21.252   -21.407    -0.155     (0)  
+   O2              0.000e+00   0.000e+00   -65.711   -65.710     0.001     (0)  
+   O[18O]          0.000e+00   0.000e+00   -68.110   -68.109     0.001     (0)  
+[13C](-4)     4.910e-22
+   [13C]H4         4.910e-22   4.918e-22   -21.309   -21.308     0.001     (0)  
+[13C](4)      6.516e-05
+   H[13C]O3-       5.256e-05   4.808e-05    -4.279    -4.318    -0.039     (0)  
+   [13C]O2         1.103e-05   1.105e-05    -4.957    -4.957     0.001     (0)  
+   CaH[13C]O3+     1.110e-06   1.018e-06    -5.955    -5.992    -0.037     (0)  
+   H[13C]O2[18O]-   1.049e-07   9.594e-08    -6.979    -7.018    -0.039     (0)  
+   H[13C]O[18O]O-   1.049e-07   9.594e-08    -6.979    -7.018    -0.039     (0)  
+   H[13C][18O]O2-   1.049e-07   9.594e-08    -6.979    -7.018    -0.039     (0)  
+   Ca[13C]O3       6.093e-08   6.103e-08    -7.215    -7.214     0.001     (0)  
+   [13C]O[18O]     4.587e-08   4.595e-08    -7.338    -7.338     0.001     (0)  
+   [13C]O3-2       3.126e-08   2.190e-08    -7.505    -7.660    -0.155     (0)  
+   CaH[13C]O2[18O]+   2.214e-09   2.031e-09    -8.655    -8.692    -0.037     (0)  
+   CaH[13C]O[18O]O+   2.214e-09   2.031e-09    -8.655    -8.692    -0.037     (0)  
+   CaH[13C][18O]O2+   2.214e-09   2.031e-09    -8.655    -8.692    -0.037     (0)  
+   Ca[13C]O2[18O]   3.647e-10   3.653e-10    -9.438    -9.437     0.001     (0)  
+   H[13C]O[18O]2-   2.092e-10   1.914e-10    -9.679    -9.718    -0.039     (0)  
+   H[13C][18O]2O-   2.092e-10   1.914e-10    -9.679    -9.718    -0.039     (0)  
+   H[13C][18O]O[18O]-   2.092e-10   1.914e-10    -9.679    -9.718    -0.039     (0)  
+   [13C]O2[18O]-2   1.871e-10   1.311e-10    -9.728    -9.883    -0.155     (0)  
+[14C](-4)     1.446e-33
+   [14C]H4         1.446e-33   1.448e-33   -32.840   -32.839     0.001     (0)  
+[14C](4)      1.932e-16
+   H[14C]O3-       1.561e-16   1.428e-16   -15.807   -15.845    -0.039     (0)  
+   [14C]O2         3.248e-17   3.253e-17   -16.488   -16.488     0.001     (0)  
+   CaH[14C]O3+     3.296e-18   3.024e-18   -17.482   -17.519    -0.037     (0)  
+   H[14C]O2[18O]-   3.114e-19   2.849e-19   -18.507   -18.545    -0.039     (0)  
+   H[14C]O[18O]O-   3.114e-19   2.849e-19   -18.507   -18.545    -0.039     (0)  
+   H[14C][18O]O2-   3.114e-19   2.849e-19   -18.507   -18.545    -0.039     (0)  
+   Ca[14C]O3       1.807e-19   1.810e-19   -18.743   -18.742     0.001     (0)  
+   [14C]O[18O]     1.351e-19   1.353e-19   -18.869   -18.869     0.001     (0)  
+   [14C]O3-2       9.270e-20   6.494e-20   -19.033   -19.187    -0.155     (0)  
+   CaH[14C]O2[18O]+   6.577e-21   6.033e-21   -20.182   -20.219    -0.037     (0)  
+   CaH[14C]O[18O]O+   6.577e-21   6.033e-21   -20.182   -20.219    -0.037     (0)  
+   CaH[14C][18O]O2+   6.577e-21   6.033e-21   -20.182   -20.219    -0.037     (0)  
+   Ca[14C]O2[18O]   1.082e-21   1.083e-21   -20.966   -20.965     0.001     (0)  
+   H[14C]O[18O]2-   6.214e-22   5.685e-22   -21.207   -21.245    -0.039     (0)  
+   H[14C][18O]2O-   6.214e-22   5.685e-22   -21.207   -21.245    -0.039     (0)  
+   H[14C][18O]O[18O]-   6.214e-22   5.685e-22   -21.207   -21.245    -0.039     (0)  
+   [14C]O2[18O]-2   5.549e-22   3.887e-22   -21.256   -21.410    -0.155     (0)  
 [18O](-2)     1.109e-01
    H2[18O]         1.108e-01   1.991e-03    -0.955    -2.701    -1.746     (0)  
-   HCO[18O]O-      9.380e-06   8.581e-06    -5.028    -5.066    -0.039     (0)  
-   HCO2[18O]-      9.380e-06   8.581e-06    -5.028    -5.066    -0.039     (0)  
-   HC[18O]O2-      9.380e-06   8.581e-06    -5.028    -5.066    -0.039     (0)  
-   CO[18O]         4.139e-06   4.146e-06    -5.383    -5.382     0.001     (0)  
-   CaHCO2[18O]+    1.981e-07   1.817e-07    -6.703    -6.741    -0.037     (0)  
-   CaHCO[18O]O+    1.981e-07   1.817e-07    -6.703    -6.741    -0.037     (0)  
-   CaHC[18O]O2+    1.981e-07   1.817e-07    -6.703    -6.741    -0.037     (0)  
+   HCO2[18O]-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
+   HCO[18O]O-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
+   HC[18O]O2-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
+   CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
+   CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
 [18O](0)      0.000e+00
-   O[18O]          0.000e+00   0.000e+00   -66.769   -66.769     0.001     (0)  
-   [18O]2          0.000e+00   0.000e+00   -69.770   -69.770     0.001     (0)  
+   O[18O]          0.000e+00   0.000e+00   -68.110   -68.109     0.001     (0)  
+   [18O]2          0.000e+00   0.000e+00   -71.111   -71.110     0.001     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
-  [13C][18O]2(g)   -8.84    -10.34   -1.50  [13C][18O]2
-  [13C]H4(g)      -21.11    -23.97   -2.86  [13C]H4
-  [13C]O2(g)       -3.47     -4.94   -1.47  [13C]O2
-  [13C]O[18O](g)   -5.85     -7.64   -1.79  [13C]O[18O]
-  [14C][18O]2(g)  -20.38    -21.88   -1.50  [14C][18O]2
-  [14C]H4(g)      -32.66    -35.52   -2.86  [14C]H4
-  [14C]O2(g)      -15.02    -16.48   -1.47  [14C]O2
-  [14C]O[18O](g)  -17.40    -19.18   -1.79  [14C]O[18O]
-  [18O]2(g)       -67.48    -69.77   -2.29  [18O]2
+  [13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
+  [13C]H4(g)      -18.45    -21.31   -2.86  [13C]H4
+  [13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
+  [13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
+  [14C][18O]2(g)  -20.38    -21.89   -1.50  [14C][18O]2
+  [14C]H4(g)      -29.98    -32.84   -2.86  [14C]H4
+  [14C]O2(g)      -15.02    -16.49   -1.47  [14C]O2
+  [14C]O[18O](g)  -17.40    -19.19   -1.79  [14C]O[18O]
+  [18O]2(g)       -68.82    -71.11   -2.29  [18O]2
   C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
-  Ca[13C][18O]3(s) -10.00     -1.84    8.16  Ca[13C][18O]3
-  Ca[13C]O2[18O](s)  -4.15      3.56    7.71  Ca[13C]O2[18O]
-  Ca[13C]O3(s)     -1.94      6.26    8.20  Ca[13C]O3
-  Ca[13C]O[18O]2(s)  -6.84      0.86    7.69  Ca[13C]O[18O]2
-  Ca[14C][18O]3(s) -21.54    -13.39    8.15  Ca[14C][18O]3
-  Ca[14C]O2[18O](s) -15.69     -7.99    7.70  Ca[14C]O2[18O]
+  Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
+  Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
+  Ca[13C]O3(s)     -1.96      6.24    8.20  Ca[13C]O3
+  Ca[13C]O[18O]2(s)  -6.86      0.84    7.69  Ca[13C]O[18O]2
+  Ca[14C][18O]3(s) -21.55    -13.39    8.15  Ca[14C][18O]3
+  Ca[14C]O2[18O](s) -15.70     -7.99    7.70  Ca[14C]O2[18O]
   Ca[14C]O3(s)    -13.48     -5.29    8.19  Ca[14C]O3
   Ca[14C]O[18O]2(s) -18.38    -10.69    7.69  Ca[14C]O[18O]2
   CaC[18O]3(s)     -8.07      0.09    8.16  CaC[18O]3
   CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
   CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
   Calcite          -0.01     -8.49   -8.48  CaCO3
-  CH4(g)          -19.17    -22.03   -2.86  CH4
+  CH4(g)          -16.49    -19.35   -2.86  CH4
   CO2(g)           -1.53     -3.00   -1.47  CO2
   CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-  H2(g)           -10.86    -14.01   -3.15  H2
+  H2(g)           -10.19    -13.34   -3.15  H2
   H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
   H2O(g)           -1.51     -0.00    1.51  H2O
-  O2(g)           -61.48    -64.37   -2.89  O2
-  O[18O](g)       -64.18    -67.07   -2.89  O[18O]
+  O2(g)           -62.82    -65.71   -2.89  O2
+  O[18O](g)       -65.52    -68.41   -2.89  O[18O]
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -11970,12 +11893,6 @@ Beginning of batch-reaction calculations.
 
 Reaction step 1.
 
-WARNING: Maximum iterations exceeded, 100
-
-WARNING: Numerical method failed with this set of convergence parameters.
-
-WARNING: Trying reduced tolerance 1e-16 ...
-
 Using solution 1.	Solution after simulation 49.
 Using solid solution assemblage 1.	With [14C]
 Using reaction 1.	
@@ -12014,42 +11931,43 @@ Calcite added:             0
 Solid solution                Component        Moles  Delta moles   Mole fract
 
 Calcite                                     5.00e-04
-                                Calcite     4.91e-04     4.91e-04     9.82e-01
-                          CaCO2[18O](s)     3.02e-06     3.02e-06     6.05e-03
+                                Calcite     4.91e-04     4.91e-04     9.83e-01
+                          CaCO2[18O](s)     3.03e-06     3.03e-06     6.05e-03
                           CaCO[18O]2(s)     6.21e-09     6.21e-09     1.24e-05
                            CaC[18O]3(s)     4.25e-12     4.25e-12     8.50e-09
-                           Ca[13C]O3(s)     5.72e-06     5.72e-06     1.14e-02
-                      Ca[13C]O2[18O](s)     3.52e-08     3.52e-08     7.05e-05
-                      Ca[13C]O[18O]2(s)     7.23e-11     7.23e-11     1.45e-07
-                       Ca[13C][18O]3(s)     4.95e-14     4.95e-14     9.90e-11
-                           Ca[14C]O3(s)     1.52e-17     1.52e-17     3.04e-14
-                      Ca[14C]O2[18O](s)     9.36e-20     9.36e-20     1.87e-16
-                      Ca[14C]O[18O]2(s)     1.92e-22     1.92e-22     3.84e-19
-                       Ca[14C][18O]3(s)     1.01e-27     1.00e-29     2.02e-24
+                           Ca[13C]O3(s)     5.50e-06     5.50e-06     1.10e-02
+                      Ca[13C]O2[18O](s)     3.39e-08     3.39e-08     6.78e-05
+                      Ca[13C]O[18O]2(s)     6.96e-11     6.96e-11     1.39e-07
+                       Ca[13C][18O]3(s)     4.76e-14     4.76e-14     9.52e-11
+                           Ca[14C]O3(s)     1.51e-17     1.51e-17     3.02e-14
+                      Ca[14C]O2[18O](s)     9.29e-20     9.29e-20     1.86e-16
+                      Ca[14C]O[18O]2(s)     1.91e-22     1.91e-22     3.81e-19
+                       Ca[14C][18O]3(s)     1.30e-25     1.29e-25     2.61e-22
 
 --------------------------------Isotope Ratios---------------------------------
 
             Isotope Ratio	       Ratio	    Input Units
 
-     R(18O)              	 1.99519e-03	        -4.9906  permil    
-     R(13C)              	 1.16102e-02	         38.462  permil    
-     R(14C)              	 3.07438e-14	         2.6145  pmc       
-     R(18O) H2O(l)       	 1.99519e-03	        -4.9921  permil    
+     R(18O)              	 1.99519e-03	        -4.9903  permil    
+     R(13C)              	 1.11586e-02	        -1.9362  permil    
+     R(14C)              	 3.04839e-14	         2.5924  pmc       
+     R(18O) H2O(l)       	 1.99519e-03	        -4.9918  permil    
      R(18O) OH-          	 1.92122e-03	        -41.879  permil    
      R(18O) H3O+         	 2.04133e-03	         18.016  permil    
-     R(18O) O2(aq)       	 1.99519e-03	        -4.9921  permil    
-     R(13C) CO2(aq)      	 1.15271e-02	         31.031  permil    
-     R(14C) CO2(aq)      	 3.03051e-14	         2.5772  pmc       
+     R(13C) CO2(aq)      	 1.10787e-02	        -9.0789  permil    
+     R(14C) CO2(aq)      	 3.00488e-14	         2.5554  pmc       
      R(18O) CO2(aq)      	 2.07916e-03	         36.882  permil    
-     R(18O) HCO3-        	 1.99519e-03	        -4.9921  permil    
-     R(13C) HCO3-        	 1.16274e-02	             40  permil    
-     R(14C) HCO3-        	 3.08347e-14	         2.6222  pmc       
-     R(18O) CO3-2        	 1.99519e-03	        -4.9921  permil    
-     R(13C) CO3-2        	 1.16107e-02	         38.508  permil    
-     R(14C) CO3-2        	 3.07462e-14	         2.6147  pmc       
-     R(18O) Calcite      	 2.05263e-03	         23.654  permil    
-     R(13C) Calcite      	 1.16504e-02	          42.06  permil    
-     R(14C) Calcite      	 3.09569e-14	         2.6326  pmc       
+     R(18O) HCO3-        	 1.99519e-03	        -4.9918  permil    
+     R(13C) HCO3-        	 1.11751e-02	       -0.45802  permil    
+     R(14C) HCO3-        	 3.05740e-14	         2.6001  pmc       
+     R(18O) CO3-2        	 1.99519e-03	        -4.9918  permil    
+     R(13C) CO3-2        	 1.11590e-02	        -1.8924  permil    
+     R(14C) CO3-2        	 3.04863e-14	         2.5926  pmc       
+     R(13C) CH4(aq)      	 1.10787e-02	        -9.0789  permil    
+     R(14C) CH4(aq)      	 3.00488e-14	         2.5554  pmc       
+     R(18O) Calcite      	 2.05263e-03	         23.655  permil    
+     R(13C) Calcite      	 1.11972e-02	         1.5217  permil    
+     R(14C) Calcite      	 3.06952e-14	         2.6104  pmc       
 
 --------------------------------Isotope Alphas---------------------------------
 
@@ -12059,14 +11977,15 @@ Calcite                                     5.00e-04
 
 Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
 Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
-Alpha 18O O2(aq)/H2O(l)                           1   -2.2627e-09             0
 Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1   -3.8858e-12             0
+Alpha 18O HCO3-/H2O(l)                            1   -5.6621e-12             0
 Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
 Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1   -1.6516e-09             0
+Alpha 18O CO3-2/H2O(l)                            1   -1.8272e-09             0
 Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
 Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
+Alpha 13C CH4(aq)/CO2(aq)                         1   -5.9952e-12             0
+Alpha 14C CH4(aq)/CO2(aq)                         1   -1.6209e-11             0
 Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
 Alpha 13C Calcite/CO2(aq)                    1.0107        10.641        10.641
 Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
@@ -12075,142 +11994,142 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 
 	Elements           Molality       Moles
 
-	C                 5.837e-03   5.820e-03
+	C                 5.840e-03   5.823e-03
 	Ca                2.451e-03   2.444e-03
-	[13C]             6.777e-05   6.757e-05
-	[14C]             1.795e-16   1.789e-16
+	[13C]             6.516e-05   6.497e-05
+	[14C]             1.780e-16   1.775e-16
 	[18O]             1.109e-01   1.106e-01
 
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.989      Charge balance
-                                       pe  =  11.054      Adjusted to redox equilibrium
+                                       pe  =  -1.930      Adjusted to redox equilibrium
                         Activity of water  =   0.998
                  Ionic strength (mol/kgw)  =   7.138e-03
                        Mass of water (kg)  =   9.971e-01
                  Total alkalinity (eq/kg)  =   4.902e-03
-                       Total CO2 (mol/kg)  =   5.837e-03
-                         Temperature (�C)  =  25.00
-                  Electrical balance (eq)  =   3.452e-13
+                       Total CO2 (mol/kg)  =   5.840e-03
+                         Temperature (°C)  =  25.00
+                  Electrical balance (eq)  =   3.317e-13
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
-                               Iterations  =  70 (171 overall)
+                               Iterations  =  62
                                   Total H  = 1.110126e+02
                                   Total O  = 5.540996e+01
 
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm�/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
    H3O+            1.111e-07   1.027e-07    -6.954    -6.989    -0.034      0.00
    OH-             1.063e-07   9.713e-08    -6.973    -7.013    -0.039     (0)  
    H2O             5.556e+01   9.980e-01     1.745    -0.001     0.000     18.07
-C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -122.946  -122.945     0.001     (0)  
-C(4)          5.837e-03
-   HCO3-           4.701e-03   4.301e-03    -2.328    -2.366    -0.039     (0)  
-   CO2             9.953e-04   9.970e-04    -3.002    -3.001     0.001     (0)  
-   CaHCO3+         9.928e-05   9.107e-05    -4.003    -4.041    -0.037     (0)  
-   HCO[18O]O-      9.380e-06   8.582e-06    -5.028    -5.066    -0.039     (0)  
-   HC[18O]O2-      9.380e-06   8.582e-06    -5.028    -5.066    -0.039     (0)  
-   HCO2[18O]-      9.380e-06   8.582e-06    -5.028    -5.066    -0.039     (0)  
-   CaCO3           5.458e-06   5.467e-06    -5.263    -5.262     0.001     (0)  
-   CO[18O]         4.139e-06   4.146e-06    -5.383    -5.382     0.001     (0)  
-   CO3-2           2.800e-06   1.961e-06    -5.553    -5.707    -0.155     (0)  
-   CaHCO2[18O]+    1.981e-07   1.817e-07    -6.703    -6.741    -0.037     (0)  
-   CaHC[18O]O2+    1.981e-07   1.817e-07    -6.703    -6.741    -0.037     (0)  
-   CaHCO[18O]O+    1.981e-07   1.817e-07    -6.703    -6.741    -0.037     (0)  
-   CaCO2[18O]      3.267e-08   3.272e-08    -7.486    -7.485     0.001     (0)  
-   HC[18O]2O-      1.872e-08   1.712e-08    -7.728    -7.766    -0.039     (0)  
-   HCO[18O]2-      1.872e-08   1.712e-08    -7.728    -7.766    -0.039     (0)  
-   HC[18O]O[18O]-   1.872e-08   1.712e-08    -7.728    -7.766    -0.039     (0)  
-   CO2[18O]-2      1.676e-08   1.174e-08    -7.776    -7.930    -0.155     (0)  
+C(-4)         8.431e-20
+   CH4             8.431e-20   8.445e-20   -19.074   -19.073     0.001     (0)  
+C(4)          5.840e-03
+   HCO3-           4.703e-03   4.303e-03    -2.328    -2.366    -0.039     (0)  
+   CO2             9.958e-04   9.974e-04    -3.002    -3.001     0.001     (0)  
+   CaHCO3+         9.932e-05   9.111e-05    -4.003    -4.040    -0.037     (0)  
+   HCO2[18O]-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
+   HCO[18O]O-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
+   HC[18O]O2-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
+   CaCO3           5.460e-06   5.469e-06    -5.263    -5.262     0.001     (0)  
+   CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
+   CO3-2           2.801e-06   1.962e-06    -5.553    -5.707    -0.155     (0)  
+   CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
+   HCO[18O]2-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
+   HC[18O]2O-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
+   HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
+   CO2[18O]-2      1.677e-08   1.175e-08    -7.776    -7.930    -0.155     (0)  
 Ca            2.451e-03
    Ca+2            2.345e-03   1.659e-03    -2.630    -2.780    -0.150     (0)  
-   CaHCO3+         9.928e-05   9.107e-05    -4.003    -4.041    -0.037     (0)  
-   CaCO3           5.458e-06   5.467e-06    -5.263    -5.262     0.001     (0)  
-   CaH[13C]O3+     1.154e-06   1.059e-06    -5.938    -5.975    -0.037     (0)  
-   CaHCO2[18O]+    1.981e-07   1.817e-07    -6.703    -6.741    -0.037     (0)  
-   CaHC[18O]O2+    1.981e-07   1.817e-07    -6.703    -6.741    -0.037     (0)  
-   CaHCO[18O]O+    1.981e-07   1.817e-07    -6.703    -6.741    -0.037     (0)  
-   Ca[13C]O3       6.337e-08   6.348e-08    -7.198    -7.197     0.001     (0)  
-   CaCO2[18O]      3.267e-08   3.272e-08    -7.486    -7.485     0.001     (0)  
-H(0)          1.165e-39
-   H2              5.825e-40   5.834e-40   -39.235   -39.234     0.001     (0)  
-O(0)          2.445e-14
-   O2              1.218e-14   1.220e-14   -13.914   -13.914     0.001     (0)  
-   O[18O]          4.859e-17   4.867e-17   -16.313   -16.313     0.001     (0)  
-[13C](-4)     0.000e+00
-   [13C]H4         0.000e+00   0.000e+00  -124.884  -124.884     0.001     (0)  
-[13C](4)      6.777e-05
-   H[13C]O3-       5.466e-05   5.001e-05    -4.262    -4.301    -0.039     (0)  
-   [13C]O2         1.147e-05   1.149e-05    -4.940    -4.940     0.001     (0)  
-   CaH[13C]O3+     1.154e-06   1.059e-06    -5.938    -5.975    -0.037     (0)  
-   H[13C]O[18O]O-   1.091e-07   9.978e-08    -6.962    -7.001    -0.039     (0)  
-   H[13C][18O]O2-   1.091e-07   9.978e-08    -6.962    -7.001    -0.039     (0)  
-   H[13C]O2[18O]-   1.091e-07   9.978e-08    -6.962    -7.001    -0.039     (0)  
-   Ca[13C]O3       6.337e-08   6.348e-08    -7.198    -7.197     0.001     (0)  
-   [13C]O[18O]     4.771e-08   4.779e-08    -7.321    -7.321     0.001     (0)  
-   [13C]O3-2       3.251e-08   2.277e-08    -7.488    -7.643    -0.155     (0)  
-   CaH[13C]O2[18O]+   2.303e-09   2.113e-09    -8.638    -8.675    -0.037     (0)  
-   CaH[13C]O[18O]O+   2.303e-09   2.113e-09    -8.638    -8.675    -0.037     (0)  
-   CaH[13C][18O]O2+   2.303e-09   2.113e-09    -8.638    -8.675    -0.037     (0)  
-   Ca[13C]O2[18O]   3.793e-10   3.799e-10    -9.421    -9.420     0.001     (0)  
-   H[13C][18O]O[18O]-   2.176e-10   1.991e-10    -9.662    -9.701    -0.039     (0)  
-   H[13C]O[18O]2-   2.176e-10   1.991e-10    -9.662    -9.701    -0.039     (0)  
-   H[13C][18O]2O-   2.176e-10   1.991e-10    -9.662    -9.701    -0.039     (0)  
-   [13C]O2[18O]-2   1.946e-10   1.363e-10    -9.711    -9.865    -0.155     (0)  
-[14C](-4)     0.000e+00
-   [14C]H4         0.000e+00   0.000e+00  -136.465  -136.464     0.001     (0)  
-[14C](4)      1.795e-16
-   H[14C]O3-       1.450e-16   1.326e-16   -15.839   -15.877    -0.039     (0)  
-   [14C]O2         3.016e-17   3.021e-17   -16.521   -16.520     0.001     (0)  
-   CaH[14C]O3+     3.061e-18   2.808e-18   -17.514   -17.552    -0.037     (0)  
-   H[14C][18O]O2-   2.892e-19   2.646e-19   -18.539   -18.577    -0.039     (0)  
-   H[14C]O2[18O]-   2.892e-19   2.646e-19   -18.539   -18.577    -0.039     (0)  
-   H[14C]O[18O]O-   2.892e-19   2.646e-19   -18.539   -18.577    -0.039     (0)  
-   Ca[14C]O3       1.678e-19   1.681e-19   -18.775   -18.774     0.001     (0)  
-   [14C]O[18O]     1.254e-19   1.256e-19   -18.902   -18.901     0.001     (0)  
-   [14C]O3-2       8.609e-20   6.031e-20   -19.065   -19.220    -0.155     (0)  
-   CaH[14C]O[18O]O+   6.108e-21   5.603e-21   -20.214   -20.252    -0.037     (0)  
-   CaH[14C]O2[18O]+   6.108e-21   5.603e-21   -20.214   -20.252    -0.037     (0)  
-   CaH[14C][18O]O2+   6.108e-21   5.603e-21   -20.214   -20.252    -0.037     (0)  
-   Ca[14C]O2[18O]   1.004e-21   1.006e-21   -20.998   -20.997     0.001     (0)  
-   H[14C][18O]2O-   5.771e-22   5.279e-22   -21.239   -21.277    -0.039     (0)  
-   H[14C]O[18O]2-   5.771e-22   5.279e-22   -21.239   -21.277    -0.039     (0)  
-   H[14C][18O]O[18O]-   5.771e-22   5.279e-22   -21.239   -21.277    -0.039     (0)  
-   [14C]O2[18O]-2   5.153e-22   3.610e-22   -21.288   -21.443    -0.155     (0)  
+   CaHCO3+         9.932e-05   9.111e-05    -4.003    -4.040    -0.037     (0)  
+   CaCO3           5.460e-06   5.469e-06    -5.263    -5.262     0.001     (0)  
+   CaH[13C]O3+     1.110e-06   1.018e-06    -5.955    -5.992    -0.037     (0)  
+   CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   Ca[13C]O3       6.093e-08   6.103e-08    -7.215    -7.214     0.001     (0)  
+   CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
+H(0)          1.082e-13
+   H2              5.410e-14   5.419e-14   -13.267   -13.266     0.001     (0)  
+O(0)          0.000e+00
+   O2              0.000e+00   0.000e+00   -65.850   -65.850     0.001     (0)  
+   O[18O]          0.000e+00   0.000e+00   -68.249   -68.249     0.001     (0)  
+[13C](-4)     9.341e-22
+   [13C]H4         9.341e-22   9.356e-22   -21.030   -21.029     0.001     (0)  
+[13C](4)      6.516e-05
+   H[13C]O3-       5.256e-05   4.809e-05    -4.279    -4.318    -0.039     (0)  
+   [13C]O2         1.103e-05   1.105e-05    -4.957    -4.957     0.001     (0)  
+   CaH[13C]O3+     1.110e-06   1.018e-06    -5.955    -5.992    -0.037     (0)  
+   H[13C]O2[18O]-   1.049e-07   9.594e-08    -6.979    -7.018    -0.039     (0)  
+   H[13C]O[18O]O-   1.049e-07   9.594e-08    -6.979    -7.018    -0.039     (0)  
+   H[13C][18O]O2-   1.049e-07   9.594e-08    -6.979    -7.018    -0.039     (0)  
+   Ca[13C]O3       6.093e-08   6.103e-08    -7.215    -7.214     0.001     (0)  
+   [13C]O[18O]     4.587e-08   4.595e-08    -7.338    -7.338     0.001     (0)  
+   [13C]O3-2       3.126e-08   2.190e-08    -7.505    -7.660    -0.155     (0)  
+   CaH[13C]O2[18O]+   2.215e-09   2.031e-09    -8.655    -8.692    -0.037     (0)  
+   CaH[13C]O[18O]O+   2.215e-09   2.031e-09    -8.655    -8.692    -0.037     (0)  
+   CaH[13C][18O]O2+   2.215e-09   2.031e-09    -8.655    -8.692    -0.037     (0)  
+   Ca[13C]O2[18O]   3.647e-10   3.653e-10    -9.438    -9.437     0.001     (0)  
+   H[13C]O[18O]2-   2.092e-10   1.914e-10    -9.679    -9.718    -0.039     (0)  
+   H[13C][18O]2O-   2.092e-10   1.914e-10    -9.679    -9.718    -0.039     (0)  
+   H[13C][18O]O[18O]-   2.092e-10   1.914e-10    -9.679    -9.718    -0.039     (0)  
+   [13C]O2[18O]-2   1.871e-10   1.311e-10    -9.728    -9.882    -0.155     (0)  
+[14C](-4)     2.533e-33
+   [14C]H4         2.533e-33   2.538e-33   -32.596   -32.596     0.001     (0)  
+[14C](4)      1.780e-16
+   H[14C]O3-       1.438e-16   1.316e-16   -15.842   -15.881    -0.039     (0)  
+   [14C]O2         2.992e-17   2.997e-17   -16.524   -16.523     0.001     (0)  
+   CaH[14C]O3+     3.037e-18   2.786e-18   -17.518   -17.555    -0.037     (0)  
+   H[14C]O2[18O]-   2.869e-19   2.625e-19   -18.542   -18.581    -0.039     (0)  
+   H[14C]O[18O]O-   2.869e-19   2.625e-19   -18.542   -18.581    -0.039     (0)  
+   H[14C][18O]O2-   2.869e-19   2.625e-19   -18.542   -18.581    -0.039     (0)  
+   Ca[14C]O3       1.665e-19   1.667e-19   -18.779   -18.778     0.001     (0)  
+   [14C]O[18O]     1.244e-19   1.246e-19   -18.905   -18.904     0.001     (0)  
+   [14C]O3-2       8.540e-20   5.982e-20   -19.069   -19.223    -0.155     (0)  
+   CaH[14C]O2[18O]+   6.059e-21   5.558e-21   -20.218   -20.255    -0.037     (0)  
+   CaH[14C]O[18O]O+   6.059e-21   5.558e-21   -20.218   -20.255    -0.037     (0)  
+   CaH[14C][18O]O2+   6.059e-21   5.558e-21   -20.218   -20.255    -0.037     (0)  
+   Ca[14C]O2[18O]   9.964e-22   9.981e-22   -21.002   -21.001     0.001     (0)  
+   H[14C]O[18O]2-   5.724e-22   5.237e-22   -21.242   -21.281    -0.039     (0)  
+   H[14C][18O]2O-   5.724e-22   5.237e-22   -21.242   -21.281    -0.039     (0)  
+   H[14C][18O]O[18O]-   5.724e-22   5.237e-22   -21.242   -21.281    -0.039     (0)  
+   [14C]O2[18O]-2   5.111e-22   3.581e-22   -21.291   -21.446    -0.155     (0)  
 [18O](-2)     1.109e-01
    H2[18O]         1.108e-01   1.991e-03    -0.955    -2.701    -1.746     (0)  
-   HCO[18O]O-      9.380e-06   8.582e-06    -5.028    -5.066    -0.039     (0)  
-   HCO2[18O]-      9.380e-06   8.582e-06    -5.028    -5.066    -0.039     (0)  
-   HC[18O]O2-      9.380e-06   8.582e-06    -5.028    -5.066    -0.039     (0)  
-   CO[18O]         4.139e-06   4.146e-06    -5.383    -5.382     0.001     (0)  
-   CaHCO2[18O]+    1.981e-07   1.817e-07    -6.703    -6.741    -0.037     (0)  
-   CaHC[18O]O2+    1.981e-07   1.817e-07    -6.703    -6.741    -0.037     (0)  
-   CaHCO[18O]O+    1.981e-07   1.817e-07    -6.703    -6.741    -0.037     (0)  
-[18O](0)      4.869e-17
-   O[18O]          4.859e-17   4.867e-17   -16.313   -16.313     0.001     (0)  
-   [18O]2          4.848e-20   4.856e-20   -19.314   -19.314     0.001     (0)  
+   HCO2[18O]-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
+   HCO[18O]O-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
+   HC[18O]O2-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
+   CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
+   CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+[18O](0)      0.000e+00
+   O[18O]          0.000e+00   0.000e+00   -68.249   -68.249     0.001     (0)  
+   [18O]2          0.000e+00   0.000e+00   -71.250   -71.250     0.001     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
-  [13C][18O]2(g)   -8.84    -10.34   -1.50  [13C][18O]2
-  [13C]H4(g)     -122.02   -124.88   -2.86  [13C]H4
-  [13C]O2(g)       -3.47     -4.94   -1.47  [13C]O2
-  [13C]O[18O](g)   -5.85     -7.64   -1.79  [13C]O[18O]
+  [13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
+  [13C]H4(g)      -18.17    -21.03   -2.86  [13C]H4
+  [13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
+  [13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
   [14C][18O]2(g)  -20.42    -21.92   -1.50  [14C][18O]2
-  [14C]H4(g)     -133.60   -136.46   -2.86  [14C]H4
+  [14C]H4(g)      -29.74    -32.60   -2.86  [14C]H4
   [14C]O2(g)      -15.05    -16.52   -1.47  [14C]O2
-  [14C]O[18O](g)  -17.43    -19.22   -1.79  [14C]O[18O]
-  [18O]2(g)       -17.02    -19.31   -2.29  [18O]2
+  [14C]O[18O](g)  -17.44    -19.22   -1.79  [14C]O[18O]
+  [18O]2(g)       -68.96    -71.25   -2.29  [18O]2
   C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
-  Ca[13C][18O]3(s) -10.00     -1.85    8.16  Ca[13C][18O]3
-  Ca[13C]O2[18O](s)  -4.15      3.55    7.71  Ca[13C]O2[18O]
-  Ca[13C]O3(s)     -1.94      6.25    8.20  Ca[13C]O3
-  Ca[13C]O[18O]2(s)  -6.84      0.85    7.69  Ca[13C]O[18O]2
+  Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
+  Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
+  Ca[13C]O3(s)     -1.96      6.24    8.20  Ca[13C]O3
+  Ca[13C]O[18O]2(s)  -6.86      0.84    7.69  Ca[13C]O[18O]2
   Ca[14C][18O]3(s) -21.58    -13.43    8.15  Ca[14C][18O]3
   Ca[14C]O2[18O](s) -15.73     -8.03    7.70  Ca[14C]O2[18O]
   Ca[14C]O3(s)    -13.52     -5.33    8.19  Ca[14C]O3
@@ -12219,14 +12138,14 @@ O(0)          2.445e-14
   CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
   CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
   Calcite          -0.01     -8.49   -8.48  CaCO3
-  CH4(g)         -120.09   -122.95   -2.86  CH4
+  CH4(g)          -16.21    -19.07   -2.86  CH4
   CO2(g)           -1.53     -3.00   -1.47  CO2
   CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-  H2(g)           -36.08    -39.23   -3.15  H2
+  H2(g)           -10.12    -13.27   -3.15  H2
   H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
   H2O(g)           -1.51     -0.00    1.51  H2O
-  O2(g)           -11.02    -13.91   -2.89  O2
-  O[18O](g)       -13.72    -16.61   -2.89  O[18O]
+  O2(g)           -62.96    -65.85   -2.89  O2
+  O[18O](g)       -65.66    -68.55   -2.89  O[18O]
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -12288,43 +12207,43 @@ Calcite added:             0
 Solid solution                Component        Moles  Delta moles   Mole fract
 
 Calcite                                     5.00e-04
-                                Calcite     4.91e-04     4.91e-04     9.82e-01
-                          CaCO2[18O](s)     3.02e-06     3.02e-06     6.05e-03
+                                Calcite     4.91e-04     4.91e-04     9.83e-01
+                          CaCO2[18O](s)     3.03e-06     3.03e-06     6.05e-03
                           CaCO[18O]2(s)     6.21e-09     6.21e-09     1.24e-05
                            CaC[18O]3(s)     4.25e-12     4.25e-12     8.50e-09
-                           Ca[13C]O3(s)     5.71e-06     5.71e-06     1.14e-02
-                      Ca[13C]O2[18O](s)     3.51e-08     3.51e-08     7.03e-05
-                      Ca[13C]O[18O]2(s)     7.21e-11     7.21e-11     1.44e-07
-                       Ca[13C][18O]3(s)     4.93e-14     4.93e-14     9.87e-11
-                           Ca[14C]O3(s)     1.40e-17     1.40e-17     2.80e-14
-                      Ca[14C]O2[18O](s)     8.63e-20     8.63e-20     1.73e-16
-                      Ca[14C]O[18O]2(s)     1.77e-22     1.77e-22     3.54e-19
-                       Ca[14C][18O]3(s)     1.00e-27     0.00e+00     2.00e-24
+                           Ca[13C]O3(s)     5.50e-06     5.50e-06     1.10e-02
+                      Ca[13C]O2[18O](s)     3.39e-08     3.39e-08     6.78e-05
+                      Ca[13C]O[18O]2(s)     6.96e-11     6.96e-11     1.39e-07
+                       Ca[13C][18O]3(s)     4.76e-14     4.76e-14     9.52e-11
+                           Ca[14C]O3(s)     1.39e-17     1.39e-17     2.78e-14
+                      Ca[14C]O2[18O](s)     8.56e-20     8.56e-20     1.71e-16
+                      Ca[14C]O[18O]2(s)     1.76e-22     1.76e-22     3.51e-19
+                       Ca[14C][18O]3(s)     1.20e-25     1.19e-25     2.40e-22
 
 --------------------------------Isotope Ratios---------------------------------
 
             Isotope Ratio	       Ratio	    Input Units
 
-     R(18O)              	 1.99519e-03	        -4.9904  permil    
-     R(13C)              	 1.15752e-02	         35.332  permil    
-     R(14C)              	 2.83211e-14	         2.4085  pmc       
-     R(18O) H2O(l)       	 1.99519e-03	         -4.992  permil    
+     R(18O)              	 1.99519e-03	        -4.9901  permil    
+     R(13C)              	 1.11590e-02	        -1.8931  permil    
+     R(14C)              	 2.80826e-14	         2.3882  pmc       
+     R(18O) H2O(l)       	 1.99519e-03	        -4.9916  permil    
      R(18O) OH-          	 1.92122e-03	        -41.879  permil    
      R(18O) H3O+         	 2.04133e-03	         18.016  permil    
-     R(13C) CO2(aq)      	 1.14924e-02	         27.923  permil    
-     R(14C) CO2(aq)      	 2.79169e-14	         2.3741  pmc       
+     R(13C) CO2(aq)      	 1.10792e-02	        -9.0362  permil    
+     R(14C) CO2(aq)      	 2.76818e-14	         2.3541  pmc       
      R(18O) CO2(aq)      	 2.07916e-03	         36.882  permil    
-     R(18O) HCO3-        	 1.99519e-03	         -4.992  permil    
-     R(13C) HCO3-        	 1.15924e-02	         36.865  permil    
-     R(14C) HCO3-        	 2.84048e-14	         2.4156  pmc       
-     R(18O) CO3-2        	 1.99519e-03	         -4.992  permil    
-     R(13C) CO3-2        	 1.15757e-02	         35.377  permil    
-     R(14C) CO3-2        	 2.83233e-14	         2.4087  pmc       
-     R(13C) CH4(aq)      	 1.14924e-02	         27.923  permil    
-     R(14C) CH4(aq)      	 2.79169e-14	         2.3741  pmc       
-     R(18O) Calcite      	 2.05263e-03	         23.654  permil    
-     R(13C) Calcite      	 1.16153e-02	         38.919  permil    
-     R(14C) Calcite      	 2.85174e-14	         2.4252  pmc       
+     R(18O) HCO3-        	 1.99519e-03	        -4.9916  permil    
+     R(13C) HCO3-        	 1.11756e-02	        -0.4149  permil    
+     R(14C) HCO3-        	 2.81656e-14	         2.3953  pmc       
+     R(18O) CO3-2        	 1.99519e-03	        -4.9916  permil    
+     R(13C) CO3-2        	 1.11595e-02	        -1.8494  permil    
+     R(14C) CO3-2        	 2.80848e-14	         2.3884  pmc       
+     R(13C) CH4(aq)      	 1.10792e-02	        -9.0362  permil    
+     R(14C) CH4(aq)      	 2.76818e-14	         2.3541  pmc       
+     R(18O) Calcite      	 2.05263e-03	         23.655  permil    
+     R(13C) Calcite      	 1.11977e-02	         1.5649  permil    
+     R(14C) Calcite      	 2.82773e-14	         2.4048  pmc       
 
 --------------------------------Isotope Alphas---------------------------------
 
@@ -12335,14 +12254,14 @@ Calcite                                     5.00e-04
 Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
 Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
 Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1   -6.3283e-12             0
+Alpha 18O HCO3-/H2O(l)                            1   -3.6637e-12             0
 Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
 Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1   -1.8737e-09             0
+Alpha 18O CO3-2/H2O(l)                            1   -1.6657e-09             0
 Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
 Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
-Alpha 13C CH4(aq)/CO2(aq)                         1    1.6431e-11             0
-Alpha 14C CH4(aq)/CO2(aq)                         1    1.4433e-11             0
+Alpha 13C CH4(aq)/CO2(aq)                         1   -1.4544e-11             0
+Alpha 14C CH4(aq)/CO2(aq)                         1   -1.6542e-11             0
 Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
 Alpha 13C Calcite/CO2(aq)                    1.0107        10.641        10.641
 Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
@@ -12351,158 +12270,158 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 
 	Elements           Molality       Moles
 
-	C                 5.837e-03   5.820e-03
+	C                 5.840e-03   5.823e-03
 	Ca                2.451e-03   2.444e-03
-	[13C]             6.757e-05   6.737e-05
-	[14C]             1.653e-16   1.648e-16
+	[13C]             6.517e-05   6.498e-05
+	[14C]             1.640e-16   1.635e-16
 	[18O]             1.109e-01   1.106e-01
 
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.989      Charge balance
-                                       pe  =  -1.494      Adjusted to redox equilibrium
+                                       pe  =  -1.851      Adjusted to redox equilibrium
                         Activity of water  =   0.998
                  Ionic strength (mol/kgw)  =   7.138e-03
                        Mass of water (kg)  =   9.971e-01
                  Total alkalinity (eq/kg)  =   4.902e-03
-                       Total CO2 (mol/kg)  =   5.837e-03
-                         Temperature (�C)  =  25.00
-                  Electrical balance (eq)  =   3.452e-13
+                       Total CO2 (mol/kg)  =   5.840e-03
+                         Temperature (°C)  =  25.00
+                  Electrical balance (eq)  =   3.317e-13
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
-                               Iterations  =  54
+                               Iterations  =  51
                                   Total H  = 1.110126e+02
                                   Total O  = 5.540996e+01
 
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm�/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
    H3O+            1.111e-07   1.027e-07    -6.954    -6.989    -0.034      0.00
    OH-             1.063e-07   9.713e-08    -6.973    -7.013    -0.039     (0)  
    H2O             5.556e+01   9.980e-01     1.745    -0.001     0.000     18.07
-C(-4)         2.754e-23
-   CH4             2.754e-23   2.758e-23   -22.560   -22.559     0.001     (0)  
-C(4)          5.837e-03
-   HCO3-           4.702e-03   4.301e-03    -2.328    -2.366    -0.039     (0)  
-   CO2             9.954e-04   9.970e-04    -3.002    -3.001     0.001     (0)  
-   CaHCO3+         9.928e-05   9.107e-05    -4.003    -4.041    -0.037     (0)  
-   HC[18O]O2-      9.380e-06   8.582e-06    -5.028    -5.066    -0.039     (0)  
-   HCO2[18O]-      9.380e-06   8.582e-06    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-      9.380e-06   8.582e-06    -5.028    -5.066    -0.039     (0)  
-   CaCO3           5.458e-06   5.467e-06    -5.263    -5.262     0.001     (0)  
-   CO[18O]         4.139e-06   4.146e-06    -5.383    -5.382     0.001     (0)  
-   CO3-2           2.800e-06   1.962e-06    -5.553    -5.707    -0.155     (0)  
-   CaHCO2[18O]+    1.981e-07   1.817e-07    -6.703    -6.741    -0.037     (0)  
-   CaHCO[18O]O+    1.981e-07   1.817e-07    -6.703    -6.741    -0.037     (0)  
-   CaHC[18O]O2+    1.981e-07   1.817e-07    -6.703    -6.741    -0.037     (0)  
-   CaCO2[18O]      3.267e-08   3.272e-08    -7.486    -7.485     0.001     (0)  
-   HC[18O]2O-      1.872e-08   1.712e-08    -7.728    -7.766    -0.039     (0)  
-   HCO[18O]2-      1.872e-08   1.712e-08    -7.728    -7.766    -0.039     (0)  
-   HC[18O]O[18O]-   1.872e-08   1.712e-08    -7.728    -7.766    -0.039     (0)  
-   CO2[18O]-2      1.676e-08   1.174e-08    -7.776    -7.930    -0.155     (0)  
+C(-4)         1.973e-20
+   CH4             1.973e-20   1.976e-20   -19.705   -19.704     0.001     (0)  
+C(4)          5.840e-03
+   HCO3-           4.703e-03   4.303e-03    -2.328    -2.366    -0.039     (0)  
+   CO2             9.958e-04   9.974e-04    -3.002    -3.001     0.001     (0)  
+   CaHCO3+         9.932e-05   9.111e-05    -4.003    -4.040    -0.037     (0)  
+   HCO2[18O]-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
+   HCO[18O]O-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
+   HC[18O]O2-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
+   CaCO3           5.460e-06   5.469e-06    -5.263    -5.262     0.001     (0)  
+   CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
+   CO3-2           2.801e-06   1.962e-06    -5.553    -5.707    -0.155     (0)  
+   CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
+   HCO[18O]2-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
+   HC[18O]2O-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
+   HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
+   CO2[18O]-2      1.677e-08   1.175e-08    -7.776    -7.930    -0.155     (0)  
 Ca            2.451e-03
    Ca+2            2.345e-03   1.659e-03    -2.630    -2.780    -0.150     (0)  
-   CaHCO3+         9.928e-05   9.107e-05    -4.003    -4.041    -0.037     (0)  
-   CaCO3           5.458e-06   5.467e-06    -5.263    -5.262     0.001     (0)  
-   CaH[13C]O3+     1.151e-06   1.056e-06    -5.939    -5.976    -0.037     (0)  
-   CaHCO2[18O]+    1.981e-07   1.817e-07    -6.703    -6.741    -0.037     (0)  
-   CaHC[18O]O2+    1.981e-07   1.817e-07    -6.703    -6.741    -0.037     (0)  
-   CaHCO[18O]O+    1.981e-07   1.817e-07    -6.703    -6.741    -0.037     (0)  
-   Ca[13C]O3       6.318e-08   6.329e-08    -7.199    -7.199     0.001     (0)  
-   CaCO2[18O]      3.267e-08   3.272e-08    -7.486    -7.485     0.001     (0)  
-H(0)          1.455e-14
-   H2              7.274e-15   7.286e-15   -14.138   -14.138     0.001     (0)  
+   CaHCO3+         9.932e-05   9.111e-05    -4.003    -4.040    -0.037     (0)  
+   CaCO3           5.460e-06   5.469e-06    -5.263    -5.262     0.001     (0)  
+   CaH[13C]O3+     1.110e-06   1.018e-06    -5.955    -5.992    -0.037     (0)  
+   CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   Ca[13C]O3       6.094e-08   6.104e-08    -7.215    -7.214     0.001     (0)  
+   CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
+H(0)          7.526e-14
+   H2              3.763e-14   3.769e-14   -13.424   -13.424     0.001     (0)  
 O(0)          0.000e+00
-   O2              0.000e+00   0.000e+00   -64.107   -64.107     0.001     (0)  
-   O[18O]          0.000e+00   0.000e+00   -66.506   -66.506     0.001     (0)  
-[13C](-4)     3.165e-25
-   [13C]H4         3.165e-25   3.170e-25   -24.500   -24.499     0.001     (0)  
-[13C](4)      6.757e-05
-   H[13C]O3-       5.450e-05   4.986e-05    -4.264    -4.302    -0.039     (0)  
-   [13C]O2         1.144e-05   1.146e-05    -4.942    -4.941     0.001     (0)  
-   CaH[13C]O3+     1.151e-06   1.056e-06    -5.939    -5.976    -0.037     (0)  
-   H[13C][18O]O2-   1.087e-07   9.948e-08    -6.964    -7.002    -0.039     (0)  
-   H[13C]O2[18O]-   1.087e-07   9.948e-08    -6.964    -7.002    -0.039     (0)  
-   H[13C]O[18O]O-   1.087e-07   9.948e-08    -6.964    -7.002    -0.039     (0)  
-   Ca[13C]O3       6.318e-08   6.329e-08    -7.199    -7.199     0.001     (0)  
-   [13C]O[18O]     4.757e-08   4.765e-08    -7.323    -7.322     0.001     (0)  
-   [13C]O3-2       3.241e-08   2.271e-08    -7.489    -7.644    -0.155     (0)  
-   CaH[13C]O[18O]O+   2.296e-09   2.106e-09    -8.639    -8.676    -0.037     (0)  
-   CaH[13C][18O]O2+   2.296e-09   2.106e-09    -8.639    -8.676    -0.037     (0)  
-   CaH[13C]O2[18O]+   2.296e-09   2.106e-09    -8.639    -8.676    -0.037     (0)  
-   Ca[13C]O2[18O]   3.782e-10   3.788e-10    -9.422    -9.422     0.001     (0)  
-   H[13C][18O]O[18O]-   2.170e-10   1.985e-10    -9.664    -9.702    -0.039     (0)  
-   H[13C]O[18O]2-   2.170e-10   1.985e-10    -9.664    -9.702    -0.039     (0)  
-   H[13C][18O]2O-   2.170e-10   1.985e-10    -9.664    -9.702    -0.039     (0)  
-   [13C]O2[18O]-2   1.940e-10   1.359e-10    -9.712    -9.867    -0.155     (0)  
-[14C](-4)     7.688e-37
-   [14C]H4         7.688e-37   7.701e-37   -36.114   -36.113     0.001     (0)  
-[14C](4)      1.653e-16
-   H[14C]O3-       1.335e-16   1.222e-16   -15.874   -15.913    -0.039     (0)  
-   [14C]O2         2.779e-17   2.783e-17   -16.556   -16.555     0.001     (0)  
-   CaH[14C]O3+     2.820e-18   2.587e-18   -17.550   -17.587    -0.037     (0)  
-   H[14C][18O]O2-   2.664e-19   2.438e-19   -18.574   -18.613    -0.039     (0)  
-   H[14C]O2[18O]-   2.664e-19   2.438e-19   -18.574   -18.613    -0.039     (0)  
-   H[14C]O[18O]O-   2.664e-19   2.438e-19   -18.574   -18.613    -0.039     (0)  
-   Ca[14C]O3       1.546e-19   1.548e-19   -18.811   -18.810     0.001     (0)  
-   [14C]O[18O]     1.156e-19   1.157e-19   -18.937   -18.937     0.001     (0)  
-   [14C]O3-2       7.930e-20   5.556e-20   -19.101   -19.255    -0.155     (0)  
-   CaH[14C]O[18O]O+   5.627e-21   5.161e-21   -20.250   -20.287    -0.037     (0)  
-   CaH[14C]O2[18O]+   5.627e-21   5.161e-21   -20.250   -20.287    -0.037     (0)  
-   CaH[14C][18O]O2+   5.627e-21   5.161e-21   -20.250   -20.287    -0.037     (0)  
-   Ca[14C]O2[18O]   9.253e-22   9.269e-22   -21.034   -21.033     0.001     (0)  
-   H[14C]O[18O]2-   5.316e-22   4.864e-22   -21.274   -21.313    -0.039     (0)  
-   H[14C][18O]O[18O]-   5.316e-22   4.864e-22   -21.274   -21.313    -0.039     (0)  
-   H[14C][18O]2O-   5.316e-22   4.864e-22   -21.274   -21.313    -0.039     (0)  
-   [14C]O2[18O]-2   4.747e-22   3.325e-22   -21.324   -21.478    -0.155     (0)  
+   O2              0.000e+00   0.000e+00   -65.535   -65.534     0.001     (0)  
+   O[18O]          0.000e+00   0.000e+00   -67.934   -67.933     0.001     (0)  
+[13C](-4)     2.186e-22
+   [13C]H4         2.186e-22   2.189e-22   -21.660   -21.660     0.001     (0)  
+[13C](4)      6.517e-05
+   H[13C]O3-       5.256e-05   4.809e-05    -4.279    -4.318    -0.039     (0)  
+   [13C]O2         1.103e-05   1.105e-05    -4.957    -4.957     0.001     (0)  
+   CaH[13C]O3+     1.110e-06   1.018e-06    -5.955    -5.992    -0.037     (0)  
+   H[13C]O2[18O]-   1.049e-07   9.595e-08    -6.979    -7.018    -0.039     (0)  
+   H[13C]O[18O]O-   1.049e-07   9.595e-08    -6.979    -7.018    -0.039     (0)  
+   H[13C][18O]O2-   1.049e-07   9.595e-08    -6.979    -7.018    -0.039     (0)  
+   Ca[13C]O3       6.094e-08   6.104e-08    -7.215    -7.214     0.001     (0)  
+   [13C]O[18O]     4.588e-08   4.595e-08    -7.338    -7.338     0.001     (0)  
+   [13C]O3-2       3.126e-08   2.190e-08    -7.505    -7.660    -0.155     (0)  
+   CaH[13C]O2[18O]+   2.215e-09   2.032e-09    -8.655    -8.692    -0.037     (0)  
+   CaH[13C]O[18O]O+   2.215e-09   2.032e-09    -8.655    -8.692    -0.037     (0)  
+   CaH[13C][18O]O2+   2.215e-09   2.032e-09    -8.655    -8.692    -0.037     (0)  
+   Ca[13C]O2[18O]   3.647e-10   3.653e-10    -9.438    -9.437     0.001     (0)  
+   H[13C]O[18O]2-   2.092e-10   1.914e-10    -9.679    -9.718    -0.039     (0)  
+   H[13C][18O]2O-   2.092e-10   1.914e-10    -9.679    -9.718    -0.039     (0)  
+   H[13C][18O]O[18O]-   2.092e-10   1.914e-10    -9.679    -9.718    -0.039     (0)  
+   [13C]O2[18O]-2   1.871e-10   1.311e-10    -9.728    -9.882    -0.155     (0)  
+[14C](-4)     5.461e-34
+   [14C]H4         5.461e-34   5.470e-34   -33.263   -33.262     0.001     (0)  
+[14C](4)      1.640e-16
+   H[14C]O3-       1.325e-16   1.212e-16   -15.878   -15.917    -0.039     (0)  
+   [14C]O2         2.757e-17   2.761e-17   -16.560   -16.559     0.001     (0)  
+   CaH[14C]O3+     2.797e-18   2.566e-18   -17.553   -17.591    -0.037     (0)  
+   H[14C]O2[18O]-   2.643e-19   2.418e-19   -18.578   -18.617    -0.039     (0)  
+   H[14C]O[18O]O-   2.643e-19   2.418e-19   -18.578   -18.617    -0.039     (0)  
+   H[14C][18O]O2-   2.643e-19   2.418e-19   -18.578   -18.617    -0.039     (0)  
+   Ca[14C]O3       1.534e-19   1.536e-19   -18.814   -18.814     0.001     (0)  
+   [14C]O[18O]     1.146e-19   1.148e-19   -18.941   -18.940     0.001     (0)  
+   [14C]O3-2       7.867e-20   5.511e-20   -19.104   -19.259    -0.155     (0)  
+   CaH[14C]O2[18O]+   5.581e-21   5.120e-21   -20.253   -20.291    -0.037     (0)  
+   CaH[14C]O[18O]O+   5.581e-21   5.120e-21   -20.253   -20.291    -0.037     (0)  
+   CaH[14C][18O]O2+   5.581e-21   5.120e-21   -20.253   -20.291    -0.037     (0)  
+   Ca[14C]O2[18O]   9.179e-22   9.194e-22   -21.037   -21.036     0.001     (0)  
+   H[14C]O[18O]2-   5.274e-22   4.825e-22   -21.278   -21.317    -0.039     (0)  
+   H[14C][18O]2O-   5.274e-22   4.825e-22   -21.278   -21.317    -0.039     (0)  
+   H[14C][18O]O[18O]-   5.274e-22   4.825e-22   -21.278   -21.317    -0.039     (0)  
+   [14C]O2[18O]-2   4.709e-22   3.299e-22   -21.327   -21.482    -0.155     (0)  
 [18O](-2)     1.109e-01
    H2[18O]         1.108e-01   1.991e-03    -0.955    -2.701    -1.746     (0)  
-   HCO[18O]O-      9.380e-06   8.582e-06    -5.028    -5.066    -0.039     (0)  
-   HCO2[18O]-      9.380e-06   8.582e-06    -5.028    -5.066    -0.039     (0)  
-   HC[18O]O2-      9.380e-06   8.582e-06    -5.028    -5.066    -0.039     (0)  
-   CO[18O]         4.139e-06   4.146e-06    -5.383    -5.382     0.001     (0)  
-   CaHCO2[18O]+    1.981e-07   1.817e-07    -6.703    -6.741    -0.037     (0)  
-   CaHCO[18O]O+    1.981e-07   1.817e-07    -6.703    -6.741    -0.037     (0)  
-   CaHC[18O]O2+    1.981e-07   1.817e-07    -6.703    -6.741    -0.037     (0)  
+   HCO2[18O]-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
+   HCO[18O]O-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
+   HC[18O]O2-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
+   CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
+   CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
 [18O](0)      0.000e+00
-   O[18O]          0.000e+00   0.000e+00   -66.506   -66.506     0.001     (0)  
-   [18O]2          0.000e+00   0.000e+00   -69.507   -69.507     0.001     (0)  
+   O[18O]          0.000e+00   0.000e+00   -67.934   -67.933     0.001     (0)  
+   [18O]2          0.000e+00   0.000e+00   -70.935   -70.934     0.001     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
-  [13C][18O]2(g)   -8.84    -10.34   -1.50  [13C][18O]2
-  [13C]H4(g)      -21.64    -24.50   -2.86  [13C]H4
-  [13C]O2(g)       -3.47     -4.94   -1.47  [13C]O2
-  [13C]O[18O](g)   -5.85     -7.64   -1.79  [13C]O[18O]
-  [14C][18O]2(g)  -20.45    -21.96   -1.50  [14C][18O]2
-  [14C]H4(g)      -33.25    -36.11   -2.86  [14C]H4
+  [13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
+  [13C]H4(g)      -18.80    -21.66   -2.86  [13C]H4
+  [13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
+  [13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
+  [14C][18O]2(g)  -20.46    -21.96   -1.50  [14C][18O]2
+  [14C]H4(g)      -30.40    -33.26   -2.86  [14C]H4
   [14C]O2(g)      -15.09    -16.56   -1.47  [14C]O2
   [14C]O[18O](g)  -17.47    -19.26   -1.79  [14C]O[18O]
-  [18O]2(g)       -67.22    -69.51   -2.29  [18O]2
+  [18O]2(g)       -68.64    -70.93   -2.29  [18O]2
   C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
-  Ca[13C][18O]3(s) -10.01     -1.85    8.16  Ca[13C][18O]3
-  Ca[13C]O2[18O](s)  -4.15      3.55    7.71  Ca[13C]O2[18O]
-  Ca[13C]O3(s)     -1.94      6.25    8.20  Ca[13C]O3
-  Ca[13C]O[18O]2(s)  -6.84      0.85    7.69  Ca[13C]O[18O]2
+  Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
+  Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
+  Ca[13C]O3(s)     -1.96      6.24    8.20  Ca[13C]O3
+  Ca[13C]O[18O]2(s)  -6.86      0.84    7.69  Ca[13C]O[18O]2
   Ca[14C][18O]3(s) -21.62    -13.46    8.15  Ca[14C][18O]3
-  Ca[14C]O2[18O](s) -15.76     -8.06    7.70  Ca[14C]O2[18O]
-  Ca[14C]O3(s)    -13.55     -5.36    8.19  Ca[14C]O3
+  Ca[14C]O2[18O](s) -15.77     -8.06    7.70  Ca[14C]O2[18O]
+  Ca[14C]O3(s)    -13.56     -5.36    8.19  Ca[14C]O3
   Ca[14C]O[18O]2(s) -18.45    -10.76    7.69  Ca[14C]O[18O]2
   CaC[18O]3(s)     -8.07      0.09    8.16  CaC[18O]3
   CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
   CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
   Calcite          -0.01     -8.49   -8.48  CaCO3
-  CH4(g)          -19.70    -22.56   -2.86  CH4
+  CH4(g)          -16.84    -19.70   -2.86  CH4
   CO2(g)           -1.53     -3.00   -1.47  CO2
   CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-  H2(g)           -10.99    -14.14   -3.15  H2
+  H2(g)           -10.27    -13.42   -3.15  H2
   H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
   H2O(g)           -1.51     -0.00    1.51  H2O
-  O2(g)           -61.21    -64.11   -2.89  O2
-  O[18O](g)       -63.91    -66.81   -2.89  O[18O]
+  O2(g)           -62.64    -65.53   -2.89  O2
+  O[18O](g)       -65.34    -68.23   -2.89  O[18O]
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -12564,43 +12483,43 @@ Calcite added:             0
 Solid solution                Component        Moles  Delta moles   Mole fract
 
 Calcite                                     5.00e-04
-                                Calcite     4.91e-04     4.91e-04     9.82e-01
+                                Calcite     4.91e-04     4.91e-04     9.83e-01
                           CaCO2[18O](s)     3.03e-06     3.03e-06     6.05e-03
                           CaCO[18O]2(s)     6.21e-09     6.21e-09     1.24e-05
                            CaC[18O]3(s)     4.25e-12     4.25e-12     8.50e-09
-                           Ca[13C]O3(s)     5.69e-06     5.69e-06     1.14e-02
-                      Ca[13C]O2[18O](s)     3.50e-08     3.50e-08     7.01e-05
-                      Ca[13C]O[18O]2(s)     7.19e-11     7.19e-11     1.44e-07
-                       Ca[13C][18O]3(s)     4.92e-14     4.92e-14     9.84e-11
-                           Ca[14C]O3(s)     1.29e-17     1.29e-17     2.58e-14
-                      Ca[14C]O2[18O](s)     7.95e-20     7.95e-20     1.59e-16
-                      Ca[14C]O[18O]2(s)     1.01e-27     1.00e-29     2.02e-24
-                       Ca[14C][18O]3(s)     1.33e-27     3.32e-28     2.66e-24
+                           Ca[13C]O3(s)     5.50e-06     5.50e-06     1.10e-02
+                      Ca[13C]O2[18O](s)     3.39e-08     3.39e-08     6.78e-05
+                      Ca[13C]O[18O]2(s)     6.96e-11     6.96e-11     1.39e-07
+                       Ca[13C][18O]3(s)     4.76e-14     4.76e-14     9.52e-11
+                           Ca[14C]O3(s)     1.28e-17     1.28e-17     2.56e-14
+                      Ca[14C]O2[18O](s)     7.88e-20     7.88e-20     1.58e-16
+                      Ca[14C]O[18O]2(s)     1.62e-22     1.62e-22     3.24e-19
+                       Ca[14C][18O]3(s)     1.11e-25     1.10e-25     2.21e-22
 
 --------------------------------Isotope Ratios---------------------------------
 
             Isotope Ratio	       Ratio	    Input Units
 
-     R(18O)              	 1.99519e-03	        -4.9903  permil    
-     R(13C)              	 1.15430e-02	         32.448  permil    
-     R(14C)              	 2.60894e-14	         2.2187  pmc       
-     R(18O) H2O(l)       	 1.99519e-03	        -4.9918  permil    
+     R(18O)              	 1.99519e-03	          -4.99  permil    
+     R(13C)              	 1.11595e-02	        -1.8535  permil    
+     R(14C)              	 2.58705e-14	         2.2001  pmc       
+     R(18O) H2O(l)       	 1.99519e-03	        -4.9915  permil    
      R(18O) OH-          	 1.92122e-03	        -41.879  permil    
      R(18O) H3O+         	 2.04133e-03	         18.016  permil    
-     R(13C) CO2(aq)      	 1.14604e-02	         25.059  permil    
-     R(14C) CO2(aq)      	 2.57170e-14	          2.187  pmc       
+     R(13C) CO2(aq)      	 1.10796e-02	        -8.9968  permil    
+     R(14C) CO2(aq)      	 2.55013e-14	         2.1687  pmc       
      R(18O) CO2(aq)      	 2.07916e-03	         36.882  permil    
-     R(18O) HCO3-        	 1.99519e-03	        -4.9918  permil    
-     R(13C) HCO3-        	 1.15601e-02	         33.977  permil    
-     R(14C) HCO3-        	 2.61664e-14	         2.2253  pmc       
-     R(18O) CO3-2        	 1.99519e-03	        -4.9918  permil    
-     R(13C) CO3-2        	 1.15435e-02	         32.493  permil    
-     R(14C) CO3-2        	 2.60914e-14	         2.2189  pmc       
-     R(13C) CH4(aq)      	 1.14604e-02	         25.059  permil    
-     R(14C) CH4(aq)      	 2.57170e-14	          2.187  pmc       
+     R(18O) HCO3-        	 1.99519e-03	        -4.9915  permil    
+     R(13C) HCO3-        	 1.11760e-02	       -0.37517  permil    
+     R(14C) HCO3-        	 2.59469e-14	         2.2066  pmc       
+     R(18O) CO3-2        	 1.99519e-03	        -4.9915  permil    
+     R(13C) CO3-2        	 1.11600e-02	        -1.8097  permil    
+     R(14C) CO3-2        	 2.58725e-14	         2.2003  pmc       
+     R(13C) CH4(aq)      	 1.10796e-02	        -8.9968  permil    
+     R(14C) CH4(aq)      	 2.55013e-14	         2.1687  pmc       
      R(18O) Calcite      	 2.05263e-03	         23.655  permil    
-     R(13C) Calcite      	 1.15830e-02	         36.025  permil    
-     R(14C) Calcite      	 2.62699e-14	          2.234  pmc       
+     R(13C) Calcite      	 1.11981e-02	         1.6047  permil    
+     R(14C) Calcite      	 2.60498e-14	         2.2153  pmc       
 
 --------------------------------Isotope Alphas---------------------------------
 
@@ -12611,158 +12530,158 @@ Calcite                                     5.00e-04
 Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
 Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
 Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1   -3.6637e-12             0
+Alpha 18O HCO3-/H2O(l)                            1   -2.4425e-12             0
 Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
 Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1   -1.7428e-09             0
+Alpha 18O CO3-2/H2O(l)                            1   -1.6761e-09             0
 Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
 Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
-Alpha 13C CH4(aq)/CO2(aq)                         1    1.3101e-11             0
-Alpha 14C CH4(aq)/CO2(aq)                         1    9.1038e-12             0
+Alpha 13C CH4(aq)/CO2(aq)                         1   -2.3315e-12             0
+Alpha 14C CH4(aq)/CO2(aq)                         1   -1.0325e-11             0
 Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
 Alpha 13C Calcite/CO2(aq)                    1.0107        10.641        10.641
-Alpha 14C Calcite/CO2(aq)                    1.0215        21.269        21.282
+Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 
 -----------------------------Solution composition------------------------------
 
 	Elements           Molality       Moles
 
-	C                 5.838e-03   5.821e-03
+	C                 5.840e-03   5.823e-03
 	Ca                2.451e-03   2.444e-03
-	[13C]             6.738e-05   6.719e-05
-	[14C]             1.523e-16   1.519e-16
+	[13C]             6.517e-05   6.498e-05
+	[14C]             1.511e-16   1.506e-16
 	[18O]             1.109e-01   1.106e-01
 
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.989      Charge balance
-                                       pe  =  -1.827      Adjusted to redox equilibrium
+                                       pe  =  -1.884      Adjusted to redox equilibrium
                         Activity of water  =   0.998
                  Ionic strength (mol/kgw)  =   7.138e-03
                        Mass of water (kg)  =   9.971e-01
                  Total alkalinity (eq/kg)  =   4.902e-03
-                       Total CO2 (mol/kg)  =   5.838e-03
-                         Temperature (�C)  =  25.00
-                  Electrical balance (eq)  =   3.452e-13
+                       Total CO2 (mol/kg)  =   5.840e-03
+                         Temperature (°C)  =  25.00
+                  Electrical balance (eq)  =   3.317e-13
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
-                               Iterations  =  47
+                               Iterations  =  53
                                   Total H  = 1.110126e+02
                                   Total O  = 5.540996e+01
 
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm�/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
    H3O+            1.111e-07   1.027e-07    -6.954    -6.989    -0.034      0.00
    OH-             1.063e-07   9.713e-08    -6.973    -7.013    -0.039     (0)  
    H2O             5.556e+01   9.980e-01     1.745    -0.001     0.000     18.07
-C(-4)         1.261e-20
-   CH4             1.261e-20   1.263e-20   -19.899   -19.899     0.001     (0)  
-C(4)          5.838e-03
-   HCO3-           4.702e-03   4.301e-03    -2.328    -2.366    -0.039     (0)  
-   CO2             9.954e-04   9.971e-04    -3.002    -3.001     0.001     (0)  
-   CaHCO3+         9.928e-05   9.108e-05    -4.003    -4.041    -0.037     (0)  
-   HCO2[18O]-      9.381e-06   8.582e-06    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-      9.381e-06   8.582e-06    -5.028    -5.066    -0.039     (0)  
-   HC[18O]O2-      9.381e-06   8.582e-06    -5.028    -5.066    -0.039     (0)  
-   CaCO3           5.458e-06   5.467e-06    -5.263    -5.262     0.001     (0)  
-   CO[18O]         4.139e-06   4.146e-06    -5.383    -5.382     0.001     (0)  
-   CO3-2           2.800e-06   1.962e-06    -5.553    -5.707    -0.155     (0)  
-   CaHCO2[18O]+    1.981e-07   1.817e-07    -6.703    -6.741    -0.037     (0)  
-   CaHC[18O]O2+    1.981e-07   1.817e-07    -6.703    -6.741    -0.037     (0)  
-   CaHCO[18O]O+    1.981e-07   1.817e-07    -6.703    -6.741    -0.037     (0)  
-   CaCO2[18O]      3.267e-08   3.273e-08    -7.486    -7.485     0.001     (0)  
-   HC[18O]2O-      1.872e-08   1.712e-08    -7.728    -7.766    -0.039     (0)  
-   HCO[18O]2-      1.872e-08   1.712e-08    -7.728    -7.766    -0.039     (0)  
-   HC[18O]O[18O]-   1.872e-08   1.712e-08    -7.728    -7.766    -0.039     (0)  
-   CO2[18O]-2      1.676e-08   1.174e-08    -7.776    -7.930    -0.155     (0)  
+C(-4)         3.605e-20
+   CH4             3.605e-20   3.610e-20   -19.443   -19.442     0.001     (0)  
+C(4)          5.840e-03
+   HCO3-           4.703e-03   4.303e-03    -2.328    -2.366    -0.039     (0)  
+   CO2             9.958e-04   9.974e-04    -3.002    -3.001     0.001     (0)  
+   CaHCO3+         9.932e-05   9.111e-05    -4.003    -4.040    -0.037     (0)  
+   HCO2[18O]-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
+   HCO[18O]O-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
+   HC[18O]O2-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
+   CaCO3           5.460e-06   5.469e-06    -5.263    -5.262     0.001     (0)  
+   CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
+   CO3-2           2.801e-06   1.962e-06    -5.553    -5.707    -0.155     (0)  
+   CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
+   HCO[18O]2-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
+   HC[18O]2O-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
+   HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
+   CO2[18O]-2      1.677e-08   1.175e-08    -7.776    -7.930    -0.155     (0)  
 Ca            2.451e-03
    Ca+2            2.345e-03   1.659e-03    -2.630    -2.780    -0.150     (0)  
-   CaHCO3+         9.928e-05   9.108e-05    -4.003    -4.041    -0.037     (0)  
-   CaCO3           5.458e-06   5.467e-06    -5.263    -5.262     0.001     (0)  
-   CaH[13C]O3+     1.148e-06   1.053e-06    -5.940    -5.978    -0.037     (0)  
-   CaHCO2[18O]+    1.981e-07   1.817e-07    -6.703    -6.741    -0.037     (0)  
-   CaHC[18O]O2+    1.981e-07   1.817e-07    -6.703    -6.741    -0.037     (0)  
-   CaHCO[18O]O+    1.981e-07   1.817e-07    -6.703    -6.741    -0.037     (0)  
-   Ca[13C]O3       6.301e-08   6.311e-08    -7.201    -7.200     0.001     (0)  
-   CaCO2[18O]      3.267e-08   3.273e-08    -7.486    -7.485     0.001     (0)  
-H(0)          6.729e-14
-   H2              3.365e-14   3.370e-14   -13.473   -13.472     0.001     (0)  
+   CaHCO3+         9.932e-05   9.111e-05    -4.003    -4.040    -0.037     (0)  
+   CaCO3           5.460e-06   5.469e-06    -5.263    -5.262     0.001     (0)  
+   CaH[13C]O3+     1.110e-06   1.018e-06    -5.955    -5.992    -0.037     (0)  
+   CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   Ca[13C]O3       6.094e-08   6.104e-08    -7.215    -7.214     0.001     (0)  
+   CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
+H(0)          8.749e-14
+   H2              4.375e-14   4.382e-14   -13.359   -13.358     0.001     (0)  
 O(0)          0.000e+00
-   O2              0.000e+00   0.000e+00   -65.438   -65.437     0.001     (0)  
-   O[18O]          0.000e+00   0.000e+00   -67.837   -67.836     0.001     (0)  
-[13C](-4)     1.445e-22
-   [13C]H4         1.445e-22   1.447e-22   -21.840   -21.839     0.001     (0)  
-[13C](4)      6.738e-05
-   H[13C]O3-       5.435e-05   4.972e-05    -4.265    -4.303    -0.039     (0)  
-   [13C]O2         1.141e-05   1.143e-05    -4.943    -4.942     0.001     (0)  
-   CaH[13C]O3+     1.148e-06   1.053e-06    -5.940    -5.978    -0.037     (0)  
-   H[13C]O2[18O]-   1.084e-07   9.921e-08    -6.965    -7.003    -0.039     (0)  
-   H[13C]O[18O]O-   1.084e-07   9.921e-08    -6.965    -7.003    -0.039     (0)  
-   H[13C][18O]O2-   1.084e-07   9.921e-08    -6.965    -7.003    -0.039     (0)  
-   Ca[13C]O3       6.301e-08   6.311e-08    -7.201    -7.200     0.001     (0)  
-   [13C]O[18O]     4.744e-08   4.752e-08    -7.324    -7.323     0.001     (0)  
-   [13C]O3-2       3.232e-08   2.264e-08    -7.490    -7.645    -0.155     (0)  
-   CaH[13C][18O]O2+   2.290e-09   2.101e-09    -8.640    -8.678    -0.037     (0)  
-   CaH[13C]O2[18O]+   2.290e-09   2.101e-09    -8.640    -8.678    -0.037     (0)  
-   CaH[13C]O[18O]O+   2.290e-09   2.101e-09    -8.640    -8.678    -0.037     (0)  
-   Ca[13C]O2[18O]   3.771e-10   3.778e-10    -9.423    -9.423     0.001     (0)  
-   H[13C][18O]O[18O]-   2.164e-10   1.979e-10    -9.665    -9.703    -0.039     (0)  
-   H[13C]O[18O]2-   2.164e-10   1.979e-10    -9.665    -9.703    -0.039     (0)  
-   H[13C][18O]2O-   2.164e-10   1.979e-10    -9.665    -9.703    -0.039     (0)  
-   [13C]O2[18O]-2   1.935e-10   1.355e-10    -9.713    -9.868    -0.155     (0)  
-[14C](-4)     3.242e-34
-   [14C]H4         3.242e-34   3.248e-34   -33.489   -33.488     0.001     (0)  
-[14C](4)      1.523e-16
-   H[14C]O3-       1.230e-16   1.126e-16   -15.910   -15.949    -0.039     (0)  
-   [14C]O2         2.560e-17   2.564e-17   -16.592   -16.591     0.001     (0)  
-   CaH[14C]O3+     2.598e-18   2.383e-18   -17.585   -17.623    -0.037     (0)  
-   H[14C][18O]O2-   2.455e-19   2.246e-19   -18.610   -18.649    -0.039     (0)  
-   H[14C]O2[18O]-   2.455e-19   2.246e-19   -18.610   -18.649    -0.039     (0)  
-   H[14C]O[18O]O-   2.455e-19   2.246e-19   -18.610   -18.649    -0.039     (0)  
-   Ca[14C]O3       1.424e-19   1.427e-19   -18.846   -18.846     0.001     (0)  
-   [14C]O[18O]     1.064e-19   1.066e-19   -18.973   -18.972     0.001     (0)  
-   [14C]O3-2       7.306e-20   5.118e-20   -19.136   -19.291    -0.155     (0)  
-   CaH[14C]O[18O]O+   5.183e-21   4.755e-21   -20.285   -20.323    -0.037     (0)  
-   CaH[14C]O2[18O]+   5.183e-21   4.755e-21   -20.285   -20.323    -0.037     (0)  
-   CaH[14C][18O]O2+   5.183e-21   4.755e-21   -20.285   -20.323    -0.037     (0)  
-   Ca[14C]O2[18O]   8.525e-22   8.539e-22   -21.069   -21.069     0.001     (0)  
-   H[14C][18O]O[18O]-   4.897e-22   4.480e-22   -21.310   -21.349    -0.039     (0)  
-   H[14C][18O]2O-   4.897e-22   4.480e-22   -21.310   -21.349    -0.039     (0)  
-   H[14C]O[18O]2-   4.897e-22   4.480e-22   -21.310   -21.349    -0.039     (0)  
-   [14C]O2[18O]-2   4.373e-22   3.063e-22   -21.359   -21.514    -0.155     (0)  
+   O2              0.000e+00   0.000e+00   -65.666   -65.665     0.001     (0)  
+   O[18O]          0.000e+00   0.000e+00   -68.065   -68.064     0.001     (0)  
+[13C](-4)     3.994e-22
+   [13C]H4         3.994e-22   4.000e-22   -21.399   -21.398     0.001     (0)  
+[13C](4)      6.517e-05
+   H[13C]O3-       5.257e-05   4.809e-05    -4.279    -4.318    -0.039     (0)  
+   [13C]O2         1.103e-05   1.105e-05    -4.957    -4.957     0.001     (0)  
+   CaH[13C]O3+     1.110e-06   1.018e-06    -5.955    -5.992    -0.037     (0)  
+   H[13C]O2[18O]-   1.049e-07   9.595e-08    -6.979    -7.018    -0.039     (0)  
+   H[13C]O[18O]O-   1.049e-07   9.595e-08    -6.979    -7.018    -0.039     (0)  
+   H[13C][18O]O2-   1.049e-07   9.595e-08    -6.979    -7.018    -0.039     (0)  
+   Ca[13C]O3       6.094e-08   6.104e-08    -7.215    -7.214     0.001     (0)  
+   [13C]O[18O]     4.588e-08   4.595e-08    -7.338    -7.338     0.001     (0)  
+   [13C]O3-2       3.126e-08   2.190e-08    -7.505    -7.660    -0.155     (0)  
+   CaH[13C]O2[18O]+   2.215e-09   2.032e-09    -8.655    -8.692    -0.037     (0)  
+   CaH[13C]O[18O]O+   2.215e-09   2.032e-09    -8.655    -8.692    -0.037     (0)  
+   CaH[13C][18O]O2+   2.215e-09   2.032e-09    -8.655    -8.692    -0.037     (0)  
+   Ca[13C]O2[18O]   3.648e-10   3.654e-10    -9.438    -9.437     0.001     (0)  
+   H[13C]O[18O]2-   2.093e-10   1.914e-10    -9.679    -9.718    -0.039     (0)  
+   H[13C][18O]2O-   2.093e-10   1.914e-10    -9.679    -9.718    -0.039     (0)  
+   H[13C][18O]O[18O]-   2.093e-10   1.914e-10    -9.679    -9.718    -0.039     (0)  
+   [13C]O2[18O]-2   1.871e-10   1.311e-10    -9.728    -9.882    -0.155     (0)  
+[14C](-4)     9.192e-34
+   [14C]H4         9.192e-34   9.207e-34   -33.037   -33.036     0.001     (0)  
+[14C](4)      1.511e-16
+   H[14C]O3-       1.220e-16   1.117e-16   -15.913   -15.952    -0.039     (0)  
+   [14C]O2         2.539e-17   2.544e-17   -16.595   -16.595     0.001     (0)  
+   CaH[14C]O3+     2.577e-18   2.364e-18   -17.589   -17.626    -0.037     (0)  
+   H[14C]O2[18O]-   2.435e-19   2.228e-19   -18.614   -18.652    -0.039     (0)  
+   H[14C]O[18O]O-   2.435e-19   2.228e-19   -18.614   -18.652    -0.039     (0)  
+   H[14C][18O]O2-   2.435e-19   2.228e-19   -18.614   -18.652    -0.039     (0)  
+   Ca[14C]O3       1.413e-19   1.415e-19   -18.850   -18.849     0.001     (0)  
+   [14C]O[18O]     1.056e-19   1.058e-19   -18.976   -18.976     0.001     (0)  
+   [14C]O3-2       7.247e-20   5.077e-20   -19.140   -19.294    -0.155     (0)  
+   CaH[14C]O2[18O]+   5.142e-21   4.717e-21   -20.289   -20.326    -0.037     (0)  
+   CaH[14C]O[18O]O+   5.142e-21   4.717e-21   -20.289   -20.326    -0.037     (0)  
+   CaH[14C][18O]O2+   5.142e-21   4.717e-21   -20.289   -20.326    -0.037     (0)  
+   Ca[14C]O2[18O]   8.456e-22   8.470e-22   -21.073   -21.072     0.001     (0)  
+   H[14C]O[18O]2-   4.858e-22   4.445e-22   -21.314   -21.352    -0.039     (0)  
+   H[14C][18O]2O-   4.858e-22   4.445e-22   -21.314   -21.352    -0.039     (0)  
+   H[14C][18O]O[18O]-   4.858e-22   4.445e-22   -21.314   -21.352    -0.039     (0)  
+   [14C]O2[18O]-2   4.338e-22   3.039e-22   -21.363   -21.517    -0.155     (0)  
 [18O](-2)     1.109e-01
    H2[18O]         1.108e-01   1.991e-03    -0.955    -2.701    -1.746     (0)  
-   HCO[18O]O-      9.381e-06   8.582e-06    -5.028    -5.066    -0.039     (0)  
-   HCO2[18O]-      9.381e-06   8.582e-06    -5.028    -5.066    -0.039     (0)  
-   HC[18O]O2-      9.381e-06   8.582e-06    -5.028    -5.066    -0.039     (0)  
-   CO[18O]         4.139e-06   4.146e-06    -5.383    -5.382     0.001     (0)  
-   CaHCO2[18O]+    1.981e-07   1.817e-07    -6.703    -6.741    -0.037     (0)  
-   CaHC[18O]O2+    1.981e-07   1.817e-07    -6.703    -6.741    -0.037     (0)  
-   CaHCO[18O]O+    1.981e-07   1.817e-07    -6.703    -6.741    -0.037     (0)  
+   HCO2[18O]-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
+   HCO[18O]O-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
+   HC[18O]O2-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
+   CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
+   CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
 [18O](0)      0.000e+00
-   O[18O]          0.000e+00   0.000e+00   -67.837   -67.836     0.001     (0)  
-   [18O]2          0.000e+00   0.000e+00   -70.838   -70.837     0.001     (0)  
+   O[18O]          0.000e+00   0.000e+00   -68.065   -68.064     0.001     (0)  
+   [18O]2          0.000e+00   0.000e+00   -71.066   -71.065     0.001     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
-  [13C][18O]2(g)   -8.84    -10.34   -1.50  [13C][18O]2
-  [13C]H4(g)      -18.98    -21.84   -2.86  [13C]H4
-  [13C]O2(g)       -3.47     -4.94   -1.47  [13C]O2
-  [13C]O[18O](g)   -5.86     -7.64   -1.79  [13C]O[18O]
+  [13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
+  [13C]H4(g)      -18.54    -21.40   -2.86  [13C]H4
+  [13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
+  [13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
   [14C][18O]2(g)  -20.49    -21.99   -1.50  [14C][18O]2
-  [14C]H4(g)      -30.63    -33.49   -2.86  [14C]H4
-  [14C]O2(g)      -15.12    -16.59   -1.47  [14C]O2
-  [14C]O[18O](g)  -17.50    -19.29   -1.79  [14C]O[18O]
-  [18O]2(g)       -68.55    -70.84   -2.29  [18O]2
+  [14C]H4(g)      -30.18    -33.04   -2.86  [14C]H4
+  [14C]O2(g)      -15.13    -16.59   -1.47  [14C]O2
+  [14C]O[18O](g)  -17.51    -19.29   -1.79  [14C]O[18O]
+  [18O]2(g)       -68.77    -71.07   -2.29  [18O]2
   C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
-  Ca[13C][18O]3(s) -10.01     -1.85    8.16  Ca[13C][18O]3
-  Ca[13C]O2[18O](s)  -4.15      3.55    7.71  Ca[13C]O2[18O]
-  Ca[13C]O3(s)     -1.94      6.25    8.20  Ca[13C]O3
-  Ca[13C]O[18O]2(s)  -6.84      0.85    7.69  Ca[13C]O[18O]2
+  Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
+  Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
+  Ca[13C]O3(s)     -1.96      6.24    8.20  Ca[13C]O3
+  Ca[13C]O[18O]2(s)  -6.86      0.84    7.69  Ca[13C]O[18O]2
   Ca[14C][18O]3(s) -21.65    -13.50    8.15  Ca[14C][18O]3
   Ca[14C]O2[18O](s) -15.80     -8.10    7.70  Ca[14C]O2[18O]
   Ca[14C]O3(s)    -13.59     -5.40    8.19  Ca[14C]O3
@@ -12771,14 +12690,14 @@ O(0)          0.000e+00
   CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
   CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
   Calcite          -0.01     -8.49   -8.48  CaCO3
-  CH4(g)          -17.04    -19.90   -2.86  CH4
+  CH4(g)          -16.58    -19.44   -2.86  CH4
   CO2(g)           -1.53     -3.00   -1.47  CO2
   CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-  H2(g)           -10.32    -13.47   -3.15  H2
+  H2(g)           -10.21    -13.36   -3.15  H2
   H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
   H2O(g)           -1.51     -0.00    1.51  H2O
-  O2(g)           -62.54    -65.44   -2.89  O2
-  O[18O](g)       -65.24    -68.14   -2.89  O[18O]
+  O2(g)           -62.77    -65.67   -2.89  O2
+  O[18O](g)       -65.47    -68.37   -2.89  O[18O]
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -12844,39 +12763,39 @@ Calcite                                     5.00e-04
                           CaCO2[18O](s)     3.03e-06     3.03e-06     6.05e-03
                           CaCO[18O]2(s)     6.21e-09     6.21e-09     1.24e-05
                            CaC[18O]3(s)     4.25e-12     4.25e-12     8.50e-09
-                           Ca[13C]O3(s)     5.68e-06     5.68e-06     1.14e-02
-                      Ca[13C]O2[18O](s)     3.49e-08     3.49e-08     6.99e-05
-                      Ca[13C]O[18O]2(s)     7.17e-11     7.17e-11     1.43e-07
-                       Ca[13C][18O]3(s)     4.91e-14     4.91e-14     9.82e-11
-                           Ca[14C]O3(s)     1.19e-17     1.19e-17     2.38e-14
-                      Ca[14C]O2[18O](s)     7.32e-20     7.32e-20     1.46e-16
-                      Ca[14C]O[18O]2(s)     1.01e-27     1.01e-29     2.02e-24
-                       Ca[14C][18O]3(s)     1.01e-27     1.01e-29     2.02e-24
+                           Ca[13C]O3(s)     5.50e-06     5.50e-06     1.10e-02
+                      Ca[13C]O2[18O](s)     3.39e-08     3.39e-08     6.78e-05
+                      Ca[13C]O[18O]2(s)     6.96e-11     6.96e-11     1.39e-07
+                       Ca[13C][18O]3(s)     4.76e-14     4.76e-14     9.52e-11
+                           Ca[14C]O3(s)     1.18e-17     1.18e-17     2.36e-14
+                      Ca[14C]O2[18O](s)     7.26e-20     7.26e-20     1.45e-16
+                      Ca[14C]O[18O]2(s)     1.49e-22     1.49e-22     2.98e-19
+                       Ca[14C][18O]3(s)     1.02e-25     1.01e-25     2.04e-22
 
 --------------------------------Isotope Ratios---------------------------------
 
             Isotope Ratio	       Ratio	    Input Units
 
-     R(18O)              	 1.99519e-03	        -4.9902  permil    
-     R(13C)              	 1.15133e-02	          29.79  permil    
-     R(14C)              	 2.40336e-14	         2.0439  pmc       
-     R(18O) H2O(l)       	 1.99519e-03	        -4.9917  permil    
+     R(18O)              	 1.99519e-03	        -4.9898  permil    
+     R(13C)              	 1.11599e-02	        -1.8169  permil    
+     R(14C)              	 2.38327e-14	         2.0268  pmc       
+     R(18O) H2O(l)       	 1.99519e-03	        -4.9914  permil    
      R(18O) OH-          	 1.92122e-03	        -41.879  permil    
-     R(18O) H3O+         	 2.04133e-03	         18.016  permil    
-     R(13C) CO2(aq)      	 1.14309e-02	          22.42  permil    
-     R(14C) CO2(aq)      	 2.36906e-14	         2.0147  pmc       
-     R(18O) CO2(aq)      	 2.07916e-03	         36.882  permil    
-     R(18O) HCO3-        	 1.99519e-03	        -4.9917  permil    
-     R(13C) HCO3-        	 1.15303e-02	         31.315  permil    
-     R(14C) HCO3-        	 2.41046e-14	         2.0499  pmc       
-     R(18O) CO3-2        	 1.99519e-03	        -4.9917  permil    
-     R(13C) CO3-2        	 1.15138e-02	         29.835  permil    
-     R(14C) CO3-2        	 2.40354e-14	          2.044  pmc       
-     R(13C) CH4(aq)      	 1.14309e-02	          22.42  permil    
-     R(14C) CH4(aq)      	 2.36906e-14	         2.0147  pmc       
+     R(18O) H3O+         	 2.04133e-03	         18.017  permil    
+     R(13C) CO2(aq)      	 1.10800e-02	        -8.9605  permil    
+     R(14C) CO2(aq)      	 2.34925e-14	         1.9979  pmc       
+     R(18O) CO2(aq)      	 2.07916e-03	         36.883  permil    
+     R(18O) HCO3-        	 1.99519e-03	        -4.9914  permil    
+     R(13C) HCO3-        	 1.11764e-02	       -0.33856  permil    
+     R(14C) HCO3-        	 2.39030e-14	         2.0328  pmc       
+     R(18O) CO3-2        	 1.99519e-03	        -4.9914  permil    
+     R(13C) CO3-2        	 1.11604e-02	        -1.7732  permil    
+     R(14C) CO3-2        	 2.38345e-14	         2.0269  pmc       
+     R(13C) CH4(aq)      	 1.10800e-02	        -8.9605  permil    
+     R(14C) CH4(aq)      	 2.34925e-14	         1.9979  pmc       
      R(18O) Calcite      	 2.05263e-03	         23.655  permil    
-     R(13C) Calcite      	 1.15531e-02	         33.358  permil    
-     R(14C) Calcite      	 2.41998e-14	          2.058  pmc       
+     R(13C) Calcite      	 1.11986e-02	         1.6414  permil    
+     R(14C) Calcite      	 2.39978e-14	         2.0408  pmc       
 
 --------------------------------Isotope Alphas---------------------------------
 
@@ -12887,174 +12806,174 @@ Calcite                                     5.00e-04
 Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
 Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
 Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1   -5.6621e-12             0
+Alpha 18O HCO3-/H2O(l)                            1   -2.5535e-12             0
 Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
 Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1   -1.6324e-09             0
+Alpha 18O CO3-2/H2O(l)                            1   -1.6332e-09             0
 Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
 Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
-Alpha 13C CH4(aq)/CO2(aq)                         1   -6.1062e-12             0
-Alpha 14C CH4(aq)/CO2(aq)                         1    6.4393e-12             0
+Alpha 13C CH4(aq)/CO2(aq)                         1    6.8834e-12             0
+Alpha 14C CH4(aq)/CO2(aq)                         1    9.1038e-12             0
 Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
 Alpha 13C Calcite/CO2(aq)                    1.0107        10.641        10.641
-Alpha 14C Calcite/CO2(aq)                    1.0215        21.269        21.282
+Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 
 -----------------------------Solution composition------------------------------
 
 	Elements           Molality       Moles
 
-	C                 5.838e-03   5.821e-03
+	C                 5.840e-03   5.823e-03
 	Ca                2.451e-03   2.444e-03
-	[13C]             6.721e-05   6.702e-05
-	[14C]             1.403e-16   1.399e-16
+	[13C]             6.517e-05   6.498e-05
+	[14C]             1.392e-16   1.388e-16
 	[18O]             1.109e-01   1.106e-01
 
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.989      Charge balance
-                                       pe  =  -1.927      Adjusted to redox equilibrium
+                                       pe  =  -1.808      Adjusted to redox equilibrium
                         Activity of water  =   0.998
                  Ionic strength (mol/kgw)  =   7.138e-03
                        Mass of water (kg)  =   9.971e-01
                  Total alkalinity (eq/kg)  =   4.902e-03
-                       Total CO2 (mol/kg)  =   5.838e-03
-                         Temperature (�C)  =  25.00
-                  Electrical balance (eq)  =   3.451e-13
+                       Total CO2 (mol/kg)  =   5.840e-03
+                         Temperature (°C)  =  25.00
+                  Electrical balance (eq)  =   3.317e-13
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
-                               Iterations  =  47
+                               Iterations  =  91
                                   Total H  = 1.110126e+02
                                   Total O  = 5.540996e+01
 
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm�/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
    H3O+            1.111e-07   1.027e-07    -6.954    -6.989    -0.034      0.00
    OH-             1.063e-07   9.713e-08    -6.973    -7.013    -0.039     (0)  
    H2O             5.556e+01   9.980e-01     1.745    -0.001     0.000     18.07
-C(-4)         8.041e-20
-   CH4             8.041e-20   8.055e-20   -19.095   -19.094     0.001     (0)  
-C(4)          5.838e-03
-   HCO3-           4.702e-03   4.302e-03    -2.328    -2.366    -0.039     (0)  
-   CO2             9.954e-04   9.971e-04    -3.002    -3.001     0.001     (0)  
-   CaHCO3+         9.929e-05   9.108e-05    -4.003    -4.041    -0.037     (0)  
-   HCO[18O]O-      9.381e-06   8.582e-06    -5.028    -5.066    -0.039     (0)  
-   HC[18O]O2-      9.381e-06   8.582e-06    -5.028    -5.066    -0.039     (0)  
-   HCO2[18O]-      9.381e-06   8.582e-06    -5.028    -5.066    -0.039     (0)  
-   CaCO3           5.459e-06   5.468e-06    -5.263    -5.262     0.001     (0)  
-   CO[18O]         4.139e-06   4.146e-06    -5.383    -5.382     0.001     (0)  
-   CO3-2           2.800e-06   1.962e-06    -5.553    -5.707    -0.155     (0)  
-   CaHCO2[18O]+    1.981e-07   1.817e-07    -6.703    -6.741    -0.037     (0)  
-   CaHCO[18O]O+    1.981e-07   1.817e-07    -6.703    -6.741    -0.037     (0)  
-   CaHC[18O]O2+    1.981e-07   1.817e-07    -6.703    -6.741    -0.037     (0)  
-   CaCO2[18O]      3.267e-08   3.273e-08    -7.486    -7.485     0.001     (0)  
-   HC[18O]2O-      1.872e-08   1.712e-08    -7.728    -7.766    -0.039     (0)  
-   HCO[18O]2-      1.872e-08   1.712e-08    -7.728    -7.766    -0.039     (0)  
-   HC[18O]O[18O]-   1.872e-08   1.712e-08    -7.728    -7.766    -0.039     (0)  
-   CO2[18O]-2      1.676e-08   1.174e-08    -7.776    -7.930    -0.155     (0)  
+C(-4)         9.033e-21
+   CH4             9.033e-21   9.048e-21   -20.044   -20.043     0.001     (0)  
+C(4)          5.840e-03
+   HCO3-           4.703e-03   4.303e-03    -2.328    -2.366    -0.039     (0)  
+   CO2             9.958e-04   9.974e-04    -3.002    -3.001     0.001     (0)  
+   CaHCO3+         9.932e-05   9.111e-05    -4.003    -4.040    -0.037     (0)  
+   HCO2[18O]-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
+   HCO[18O]O-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
+   HC[18O]O2-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
+   CaCO3           5.460e-06   5.469e-06    -5.263    -5.262     0.001     (0)  
+   CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
+   CO3-2           2.801e-06   1.962e-06    -5.553    -5.707    -0.155     (0)  
+   CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
+   HCO[18O]2-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
+   HC[18O]2O-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
+   HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
+   CO2[18O]-2      1.677e-08   1.175e-08    -7.776    -7.930    -0.155     (0)  
 Ca            2.451e-03
    Ca+2            2.345e-03   1.659e-03    -2.630    -2.780    -0.150     (0)  
-   CaHCO3+         9.929e-05   9.108e-05    -4.003    -4.041    -0.037     (0)  
-   CaCO3           5.459e-06   5.468e-06    -5.263    -5.262     0.001     (0)  
-   CaH[13C]O3+     1.145e-06   1.050e-06    -5.941    -5.979    -0.037     (0)  
-   CaHCO2[18O]+    1.981e-07   1.817e-07    -6.703    -6.741    -0.037     (0)  
-   CaHC[18O]O2+    1.981e-07   1.817e-07    -6.703    -6.741    -0.037     (0)  
-   CaHCO[18O]O+    1.981e-07   1.817e-07    -6.703    -6.741    -0.037     (0)  
-   Ca[13C]O3       6.285e-08   6.295e-08    -7.202    -7.201     0.001     (0)  
-   CaCO2[18O]      3.267e-08   3.273e-08    -7.486    -7.485     0.001     (0)  
-H(0)          1.069e-13
-   H2              5.347e-14   5.356e-14   -13.272   -13.271     0.001     (0)  
+   CaHCO3+         9.932e-05   9.111e-05    -4.003    -4.040    -0.037     (0)  
+   CaCO3           5.460e-06   5.469e-06    -5.263    -5.262     0.001     (0)  
+   CaH[13C]O3+     1.110e-06   1.018e-06    -5.955    -5.992    -0.037     (0)  
+   CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   Ca[13C]O3       6.094e-08   6.104e-08    -7.215    -7.214     0.001     (0)  
+   CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
+H(0)          6.190e-14
+   H2              3.095e-14   3.100e-14   -13.509   -13.509     0.001     (0)  
 O(0)          0.000e+00
-   O2              0.000e+00   0.000e+00   -65.840   -65.839     0.001     (0)  
-   O[18O]          0.000e+00   0.000e+00   -68.239   -68.238     0.001     (0)  
-[13C](-4)     9.192e-22
-   [13C]H4         9.192e-22   9.207e-22   -21.037   -21.036     0.001     (0)  
-[13C](4)      6.721e-05
-   H[13C]O3-       5.421e-05   4.960e-05    -4.266    -4.305    -0.039     (0)  
-   [13C]O2         1.138e-05   1.140e-05    -4.944    -4.943     0.001     (0)  
-   CaH[13C]O3+     1.145e-06   1.050e-06    -5.941    -5.979    -0.037     (0)  
-   H[13C]O[18O]O-   1.082e-07   9.896e-08    -6.966    -7.005    -0.039     (0)  
-   H[13C][18O]O2-   1.082e-07   9.896e-08    -6.966    -7.005    -0.039     (0)  
-   H[13C]O2[18O]-   1.082e-07   9.896e-08    -6.966    -7.005    -0.039     (0)  
-   Ca[13C]O3       6.285e-08   6.295e-08    -7.202    -7.201     0.001     (0)  
-   [13C]O[18O]     4.732e-08   4.739e-08    -7.325    -7.324     0.001     (0)  
-   [13C]O3-2       3.224e-08   2.259e-08    -7.492    -7.646    -0.155     (0)  
-   CaH[13C]O2[18O]+   2.284e-09   2.095e-09    -8.641    -8.679    -0.037     (0)  
-   CaH[13C]O[18O]O+   2.284e-09   2.095e-09    -8.641    -8.679    -0.037     (0)  
-   CaH[13C][18O]O2+   2.284e-09   2.095e-09    -8.641    -8.679    -0.037     (0)  
-   Ca[13C]O2[18O]   3.762e-10   3.768e-10    -9.425    -9.424     0.001     (0)  
-   H[13C][18O]O[18O]-   2.158e-10   1.974e-10    -9.666    -9.705    -0.039     (0)  
-   H[13C]O[18O]2-   2.158e-10   1.974e-10    -9.666    -9.705    -0.039     (0)  
-   H[13C][18O]2O-   2.158e-10   1.974e-10    -9.666    -9.705    -0.039     (0)  
-   [13C]O2[18O]-2   1.930e-10   1.352e-10    -9.714    -9.869    -0.155     (0)  
-[14C](-4)     1.905e-33
-   [14C]H4         1.905e-33   1.908e-33   -32.720   -32.719     0.001     (0)  
-[14C](4)      1.403e-16
-   H[14C]O3-       1.133e-16   1.037e-16   -15.946   -15.984    -0.039     (0)  
-   [14C]O2         2.358e-17   2.362e-17   -16.627   -16.627     0.001     (0)  
-   CaH[14C]O3+     2.393e-18   2.195e-18   -17.621   -17.658    -0.037     (0)  
-   H[14C][18O]O2-   2.261e-19   2.069e-19   -18.646   -18.684    -0.039     (0)  
-   H[14C]O2[18O]-   2.261e-19   2.069e-19   -18.646   -18.684    -0.039     (0)  
-   H[14C]O[18O]O-   2.261e-19   2.069e-19   -18.646   -18.684    -0.039     (0)  
-   Ca[14C]O3       1.312e-19   1.314e-19   -18.882   -18.881     0.001     (0)  
-   [14C]O[18O]     9.806e-20   9.823e-20   -19.008   -19.008     0.001     (0)  
-   [14C]O3-2       6.730e-20   4.715e-20   -19.172   -19.327    -0.155     (0)  
-   CaH[14C]O[18O]O+   4.775e-21   4.380e-21   -20.321   -20.358    -0.037     (0)  
-   CaH[14C]O2[18O]+   4.775e-21   4.380e-21   -20.321   -20.358    -0.037     (0)  
-   CaH[14C][18O]O2+   4.775e-21   4.380e-21   -20.321   -20.358    -0.037     (0)  
-   Ca[14C]O2[18O]   7.853e-22   7.866e-22   -21.105   -21.104     0.001     (0)  
-   H[14C][18O]2O-   4.512e-22   4.128e-22   -21.346   -21.384    -0.039     (0)  
-   H[14C]O[18O]2-   4.512e-22   4.128e-22   -21.346   -21.384    -0.039     (0)  
-   H[14C][18O]O[18O]-   4.512e-22   4.128e-22   -21.346   -21.384    -0.039     (0)  
-   [14C]O2[18O]-2   4.028e-22   2.822e-22   -21.395   -21.549    -0.155     (0)  
+   O2              0.000e+00   0.000e+00   -65.365   -65.365     0.001     (0)  
+   O[18O]          0.000e+00   0.000e+00   -67.764   -67.764     0.001     (0)  
+[13C](-4)     1.001e-22
+   [13C]H4         1.001e-22   1.002e-22   -22.000   -21.999     0.001     (0)  
+[13C](4)      6.517e-05
+   H[13C]O3-       5.257e-05   4.809e-05    -4.279    -4.318    -0.039     (0)  
+   [13C]O2         1.103e-05   1.105e-05    -4.957    -4.957     0.001     (0)  
+   CaH[13C]O3+     1.110e-06   1.018e-06    -5.955    -5.992    -0.037     (0)  
+   H[13C]O2[18O]-   1.049e-07   9.595e-08    -6.979    -7.018    -0.039     (0)  
+   H[13C]O[18O]O-   1.049e-07   9.595e-08    -6.979    -7.018    -0.039     (0)  
+   H[13C][18O]O2-   1.049e-07   9.595e-08    -6.979    -7.018    -0.039     (0)  
+   Ca[13C]O3       6.094e-08   6.104e-08    -7.215    -7.214     0.001     (0)  
+   [13C]O[18O]     4.588e-08   4.596e-08    -7.338    -7.338     0.001     (0)  
+   [13C]O3-2       3.126e-08   2.190e-08    -7.505    -7.660    -0.155     (0)  
+   CaH[13C]O2[18O]+   2.215e-09   2.032e-09    -8.655    -8.692    -0.037     (0)  
+   CaH[13C]O[18O]O+   2.215e-09   2.032e-09    -8.655    -8.692    -0.037     (0)  
+   CaH[13C][18O]O2+   2.215e-09   2.032e-09    -8.655    -8.692    -0.037     (0)  
+   Ca[13C]O2[18O]   3.648e-10   3.654e-10    -9.438    -9.437     0.001     (0)  
+   H[13C]O[18O]2-   2.093e-10   1.914e-10    -9.679    -9.718    -0.039     (0)  
+   H[13C][18O]2O-   2.093e-10   1.914e-10    -9.679    -9.718    -0.039     (0)  
+   H[13C][18O]O[18O]-   2.093e-10   1.914e-10    -9.679    -9.718    -0.039     (0)  
+   [13C]O2[18O]-2   1.871e-10   1.311e-10    -9.728    -9.882    -0.155     (0)  
+[14C](-4)     2.122e-34
+   [14C]H4         2.122e-34   2.126e-34   -33.673   -33.673     0.001     (0)  
+[14C](4)      1.392e-16
+   H[14C]O3-       1.124e-16   1.029e-16   -15.949   -15.988    -0.039     (0)  
+   [14C]O2         2.339e-17   2.343e-17   -16.631   -16.630     0.001     (0)  
+   CaH[14C]O3+     2.374e-18   2.178e-18   -17.625   -17.662    -0.037     (0)  
+   H[14C]O2[18O]-   2.243e-19   2.052e-19   -18.649   -18.688    -0.039     (0)  
+   H[14C]O[18O]O-   2.243e-19   2.052e-19   -18.649   -18.688    -0.039     (0)  
+   H[14C][18O]O2-   2.243e-19   2.052e-19   -18.649   -18.688    -0.039     (0)  
+   Ca[14C]O3       1.301e-19   1.304e-19   -18.886   -18.885     0.001     (0)  
+   [14C]O[18O]     9.728e-20   9.744e-20   -19.012   -19.011     0.001     (0)  
+   [14C]O3-2       6.676e-20   4.677e-20   -19.175   -19.330    -0.155     (0)  
+   CaH[14C]O2[18O]+   4.737e-21   4.345e-21   -20.325   -20.362    -0.037     (0)  
+   CaH[14C]O[18O]O+   4.737e-21   4.345e-21   -20.325   -20.362    -0.037     (0)  
+   CaH[14C][18O]O2+   4.737e-21   4.345e-21   -20.325   -20.362    -0.037     (0)  
+   Ca[14C]O2[18O]   7.790e-22   7.803e-22   -21.108   -21.108     0.001     (0)  
+   H[14C]O[18O]2-   4.475e-22   4.094e-22   -21.349   -21.388    -0.039     (0)  
+   H[14C][18O]2O-   4.475e-22   4.094e-22   -21.349   -21.388    -0.039     (0)  
+   H[14C][18O]O[18O]-   4.475e-22   4.094e-22   -21.349   -21.388    -0.039     (0)  
+   [14C]O2[18O]-2   3.996e-22   2.800e-22   -21.398   -21.553    -0.155     (0)  
 [18O](-2)     1.109e-01
    H2[18O]         1.108e-01   1.991e-03    -0.955    -2.701    -1.746     (0)  
-   HCO[18O]O-      9.381e-06   8.582e-06    -5.028    -5.066    -0.039     (0)  
-   HCO2[18O]-      9.381e-06   8.582e-06    -5.028    -5.066    -0.039     (0)  
-   HC[18O]O2-      9.381e-06   8.582e-06    -5.028    -5.066    -0.039     (0)  
-   CO[18O]         4.139e-06   4.146e-06    -5.383    -5.382     0.001     (0)  
-   CaHCO2[18O]+    1.981e-07   1.817e-07    -6.703    -6.741    -0.037     (0)  
-   CaHCO[18O]O+    1.981e-07   1.817e-07    -6.703    -6.741    -0.037     (0)  
-   CaHC[18O]O2+    1.981e-07   1.817e-07    -6.703    -6.741    -0.037     (0)  
+   HCO2[18O]-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
+   HCO[18O]O-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
+   HC[18O]O2-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
+   CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
+   CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
 [18O](0)      0.000e+00
-   O[18O]          0.000e+00   0.000e+00   -68.239   -68.238     0.001     (0)  
-   [18O]2          0.000e+00   0.000e+00   -71.240   -71.239     0.001     (0)  
+   O[18O]          0.000e+00   0.000e+00   -67.764   -67.764     0.001     (0)  
+   [18O]2          0.000e+00   0.000e+00   -70.765   -70.765     0.001     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
-  [13C][18O]2(g)   -8.84    -10.34   -1.50  [13C][18O]2
-  [13C]H4(g)      -18.18    -21.04   -2.86  [13C]H4
-  [13C]O2(g)       -3.47     -4.94   -1.47  [13C]O2
-  [13C]O[18O](g)   -5.86     -7.64   -1.79  [13C]O[18O]
-  [14C][18O]2(g)  -20.52    -22.03   -1.50  [14C][18O]2
-  [14C]H4(g)      -29.86    -32.72   -2.86  [14C]H4
+  [13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
+  [13C]H4(g)      -19.14    -22.00   -2.86  [13C]H4
+  [13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
+  [13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
+  [14C][18O]2(g)  -20.53    -22.03   -1.50  [14C][18O]2
+  [14C]H4(g)      -30.81    -33.67   -2.86  [14C]H4
   [14C]O2(g)      -15.16    -16.63   -1.47  [14C]O2
   [14C]O[18O](g)  -17.54    -19.33   -1.79  [14C]O[18O]
-  [18O]2(g)       -68.95    -71.24   -2.29  [18O]2
+  [18O]2(g)       -68.47    -70.76   -2.29  [18O]2
   C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
-  Ca[13C][18O]3(s) -10.01     -1.85    8.16  Ca[13C][18O]3
-  Ca[13C]O2[18O](s)  -4.16      3.55    7.71  Ca[13C]O2[18O]
-  Ca[13C]O3(s)     -1.94      6.25    8.20  Ca[13C]O3
-  Ca[13C]O[18O]2(s)  -6.84      0.85    7.69  Ca[13C]O[18O]2
-  Ca[14C][18O]3(s) -21.69    -13.53    8.15  Ca[14C][18O]3
-  Ca[14C]O2[18O](s) -15.83     -8.13    7.70  Ca[14C]O2[18O]
-  Ca[14C]O3(s)    -13.62     -5.43    8.19  Ca[14C]O3
-  Ca[14C]O[18O]2(s) -18.52    -10.83    7.69  Ca[14C]O[18O]2
+  Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
+  Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
+  Ca[13C]O3(s)     -1.96      6.24    8.20  Ca[13C]O3
+  Ca[13C]O[18O]2(s)  -6.86      0.84    7.69  Ca[13C]O[18O]2
+  Ca[14C][18O]3(s) -21.69    -13.54    8.15  Ca[14C][18O]3
+  Ca[14C]O2[18O](s) -15.84     -8.14    7.70  Ca[14C]O2[18O]
+  Ca[14C]O3(s)    -13.63     -5.44    8.19  Ca[14C]O3
+  Ca[14C]O[18O]2(s) -18.53    -10.84    7.69  Ca[14C]O[18O]2
   CaC[18O]3(s)     -8.07      0.09    8.16  CaC[18O]3
   CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
   CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
   Calcite          -0.01     -8.49   -8.48  CaCO3
-  CH4(g)          -16.23    -19.09   -2.86  CH4
+  CH4(g)          -17.18    -20.04   -2.86  CH4
   CO2(g)           -1.53     -3.00   -1.47  CO2
   CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-  H2(g)           -10.12    -13.27   -3.15  H2
+  H2(g)           -10.36    -13.51   -3.15  H2
   H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
   H2O(g)           -1.51     -0.00    1.51  H2O
-  O2(g)           -62.95    -65.84   -2.89  O2
-  O[18O](g)       -65.65    -68.54   -2.89  O[18O]
+  O2(g)           -62.47    -65.36   -2.89  O2
+  O[18O](g)       -65.17    -68.06   -2.89  O[18O]
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -13078,6 +12997,12 @@ Beginning of batch-reaction calculations.
 
 Reaction step 1.
 
+WARNING: Maximum iterations exceeded, 100
+
+WARNING: Numerical method failed with this set of convergence parameters.
+
+WARNING: Trying reduced tolerance 1e-16 ...
+
 Using solution 1.	Solution after simulation 53.
 Using solid solution assemblage 1.	With [14C]
 Using reaction 1.	
@@ -13120,39 +13045,39 @@ Calcite                                     5.00e-04
                           CaCO2[18O](s)     3.03e-06     3.03e-06     6.05e-03
                           CaCO[18O]2(s)     6.21e-09     6.21e-09     1.24e-05
                            CaC[18O]3(s)     4.25e-12     4.25e-12     8.50e-09
-                           Ca[13C]O3(s)     5.66e-06     5.66e-06     1.13e-02
-                      Ca[13C]O2[18O](s)     3.49e-08     3.49e-08     6.97e-05
-                      Ca[13C]O[18O]2(s)     7.16e-11     7.16e-11     1.43e-07
-                       Ca[13C][18O]3(s)     4.90e-14     4.90e-14     9.79e-11
-                           Ca[14C]O3(s)     1.10e-17     1.10e-17     2.19e-14
-                      Ca[14C]O2[18O](s)     6.74e-20     6.74e-20     1.35e-16
-                      Ca[14C]O[18O]2(s)     1.38e-22     1.38e-22     2.77e-19
-                       Ca[14C][18O]3(s)     1.00e-27     0.00e+00     2.00e-24
+                           Ca[13C]O3(s)     5.50e-06     5.50e-06     1.10e-02
+                      Ca[13C]O2[18O](s)     3.39e-08     3.39e-08     6.78e-05
+                      Ca[13C]O[18O]2(s)     6.96e-11     6.96e-11     1.39e-07
+                       Ca[13C][18O]3(s)     4.76e-14     4.76e-14     9.52e-11
+                           Ca[14C]O3(s)     1.09e-17     1.09e-17     2.17e-14
+                      Ca[14C]O2[18O](s)     6.69e-20     6.69e-20     1.34e-16
+                      Ca[14C]O[18O]2(s)     1.37e-22     1.37e-22     2.75e-19
+                       Ca[14C][18O]3(s)     9.40e-26     9.30e-26     1.88e-22
 
 --------------------------------Isotope Ratios---------------------------------
 
             Isotope Ratio	       Ratio	    Input Units
 
-     R(18O)              	 1.99519e-03	          -4.99  permil    
-     R(13C)              	 1.14859e-02	         27.341  permil    
-     R(14C)              	 2.21398e-14	         1.8828  pmc       
-     R(18O) H2O(l)       	 1.99519e-03	        -4.9915  permil    
-     R(18O) OH-          	 1.92122e-03	        -41.879  permil    
-     R(18O) H3O+         	 2.04133e-03	         18.016  permil    
-     R(13C) CO2(aq)      	 1.14037e-02	         19.989  permil    
-     R(14C) CO2(aq)      	 2.18238e-14	         1.8559  pmc       
-     R(18O) CO2(aq)      	 2.07916e-03	         36.882  permil    
-     R(18O) HCO3-        	 1.99519e-03	        -4.9915  permil    
-     R(13C) HCO3-        	 1.15029e-02	         28.863  permil    
-     R(14C) HCO3-        	 2.22052e-14	         1.8884  pmc       
-     R(18O) CO3-2        	 1.99519e-03	        -4.9915  permil    
-     R(13C) CO3-2        	 1.14864e-02	         27.386  permil    
-     R(14C) CO3-2        	 2.21415e-14	          1.883  pmc       
-     R(13C) CH4(aq)      	 1.14037e-02	         19.989  permil    
-     R(14C) CH4(aq)      	 2.18238e-14	         1.8559  pmc       
+     R(18O)              	 1.99519e-03	        -4.9897  permil    
+     R(13C)              	 1.11603e-02	        -1.7832  permil    
+     R(14C)              	 2.19553e-14	         1.8671  pmc       
+     R(18O) H2O(l)       	 1.99519e-03	        -4.9912  permil    
+     R(18O) OH-          	 1.92123e-03	        -41.879  permil    
+     R(18O) H3O+         	 2.04133e-03	         18.017  permil    
+     R(13C) CO2(aq)      	 1.10804e-02	         -8.927  permil    
+     R(14C) CO2(aq)      	 2.16420e-14	         1.8405  pmc       
+     R(18O) CO2(aq)      	 2.07916e-03	         36.883  permil    
+     R(18O) HCO3-        	 1.99519e-03	        -4.9912  permil    
+     R(13C) HCO3-        	 1.11768e-02	       -0.30483  permil    
+     R(14C) HCO3-        	 2.20202e-14	         1.8726  pmc       
+     R(18O) CO3-2        	 1.99519e-03	        -4.9912  permil    
+     R(13C) CO3-2        	 1.11608e-02	        -1.7395  permil    
+     R(14C) CO3-2        	 2.19570e-14	         1.8673  pmc       
+     R(13C) CH4(aq)      	 1.10804e-02	         -8.927  permil    
+     R(14C) CH4(aq)      	 2.16420e-14	         1.8405  pmc       
      R(18O) Calcite      	 2.05263e-03	         23.655  permil    
-     R(13C) Calcite      	 1.15257e-02	         30.901  permil    
-     R(14C) Calcite      	 2.22932e-14	         1.8959  pmc       
+     R(13C) Calcite      	 1.11989e-02	         1.6752  permil    
+     R(14C) Calcite      	 2.21075e-14	         1.8801  pmc       
 
 --------------------------------Isotope Alphas---------------------------------
 
@@ -13163,14 +13088,14 @@ Calcite                                     5.00e-04
 Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
 Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
 Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1   -3.4417e-12             0
+Alpha 18O HCO3-/H2O(l)                            1   -5.8842e-12             0
 Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
 Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1    -1.697e-09             0
+Alpha 18O CO3-2/H2O(l)                            1   -1.5992e-09             0
 Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
 Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
-Alpha 13C CH4(aq)/CO2(aq)                         1   -8.3267e-12             0
-Alpha 14C CH4(aq)/CO2(aq)                         1   -1.8541e-11             0
+Alpha 13C CH4(aq)/CO2(aq)                         1    -4.996e-12             0
+Alpha 14C CH4(aq)/CO2(aq)                         1   -1.1102e-11             0
 Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
 Alpha 13C Calcite/CO2(aq)                    1.0107        10.641        10.641
 Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
@@ -13179,143 +13104,143 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 
 	Elements           Molality       Moles
 
-	C                 5.838e-03   5.821e-03
+	C                 5.840e-03   5.823e-03
 	Ca                2.451e-03   2.444e-03
-	[13C]             6.705e-05   6.686e-05
-	[14C]             1.293e-16   1.289e-16
+	[13C]             6.517e-05   6.498e-05
+	[14C]             1.282e-16   1.278e-16
 	[18O]             1.109e-01   1.106e-01
 
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.989      Charge balance
-                                       pe  =  -1.844      Adjusted to redox equilibrium
+                                       pe  =  -1.821      Adjusted to redox equilibrium
                         Activity of water  =   0.998
                  Ionic strength (mol/kgw)  =   7.138e-03
                        Mass of water (kg)  =   9.971e-01
                  Total alkalinity (eq/kg)  =   4.902e-03
-                       Total CO2 (mol/kg)  =   5.838e-03
-                         Temperature (�C)  =  25.00
-                  Electrical balance (eq)  =   3.451e-13
+                       Total CO2 (mol/kg)  =   5.840e-03
+                         Temperature (°C)  =  25.00
+                  Electrical balance (eq)  =   3.317e-13
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
-                               Iterations  =  53
+                               Iterations  = 102 (203 overall)
                                   Total H  = 1.110126e+02
                                   Total O  = 5.540996e+01
 
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm�/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
    H3O+            1.111e-07   1.027e-07    -6.954    -6.989    -0.034      0.00
    OH-             1.063e-07   9.713e-08    -6.973    -7.013    -0.039     (0)  
    H2O             5.556e+01   9.980e-01     1.745    -0.001     0.000     18.07
-C(-4)         1.748e-20
-   CH4             1.748e-20   1.751e-20   -19.757   -19.757     0.001     (0)  
-C(4)          5.838e-03
-   HCO3-           4.702e-03   4.302e-03    -2.328    -2.366    -0.039     (0)  
-   CO2             9.955e-04   9.971e-04    -3.002    -3.001     0.001     (0)  
-   CaHCO3+         9.929e-05   9.108e-05    -4.003    -4.041    -0.037     (0)  
-   HC[18O]O2-      9.381e-06   8.583e-06    -5.028    -5.066    -0.039     (0)  
-   HCO2[18O]-      9.381e-06   8.583e-06    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-      9.381e-06   8.583e-06    -5.028    -5.066    -0.039     (0)  
-   CaCO3           5.459e-06   5.468e-06    -5.263    -5.262     0.001     (0)  
-   CO[18O]         4.139e-06   4.146e-06    -5.383    -5.382     0.001     (0)  
-   CO3-2           2.800e-06   1.962e-06    -5.553    -5.707    -0.155     (0)  
-   CaHCO2[18O]+    1.981e-07   1.817e-07    -6.703    -6.741    -0.037     (0)  
-   CaHC[18O]O2+    1.981e-07   1.817e-07    -6.703    -6.741    -0.037     (0)  
-   CaHCO[18O]O+    1.981e-07   1.817e-07    -6.703    -6.741    -0.037     (0)  
-   CaCO2[18O]      3.267e-08   3.273e-08    -7.486    -7.485     0.001     (0)  
-   HC[18O]2O-      1.872e-08   1.712e-08    -7.728    -7.766    -0.039     (0)  
-   HCO[18O]2-      1.872e-08   1.712e-08    -7.728    -7.766    -0.039     (0)  
-   HC[18O]O[18O]-   1.872e-08   1.712e-08    -7.728    -7.766    -0.039     (0)  
-   CO2[18O]-2      1.676e-08   1.174e-08    -7.776    -7.930    -0.155     (0)  
+C(-4)         1.138e-20
+   CH4             1.138e-20   1.140e-20   -19.944   -19.943     0.001     (0)  
+C(4)          5.840e-03
+   HCO3-           4.703e-03   4.303e-03    -2.328    -2.366    -0.039     (0)  
+   CO2             9.958e-04   9.974e-04    -3.002    -3.001     0.001     (0)  
+   CaHCO3+         9.932e-05   9.111e-05    -4.003    -4.040    -0.037     (0)  
+   HCO2[18O]-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
+   HCO[18O]O-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
+   HC[18O]O2-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
+   CaCO3           5.460e-06   5.469e-06    -5.263    -5.262     0.001     (0)  
+   CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
+   CO3-2           2.801e-06   1.962e-06    -5.553    -5.707    -0.155     (0)  
+   CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
+   HCO[18O]2-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
+   HC[18O]2O-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
+   HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
+   CO2[18O]-2      1.677e-08   1.175e-08    -7.776    -7.930    -0.155     (0)  
 Ca            2.451e-03
    Ca+2            2.345e-03   1.659e-03    -2.630    -2.780    -0.150     (0)  
-   CaHCO3+         9.929e-05   9.108e-05    -4.003    -4.041    -0.037     (0)  
-   CaCO3           5.459e-06   5.468e-06    -5.263    -5.262     0.001     (0)  
-   CaH[13C]O3+     1.142e-06   1.048e-06    -5.942    -5.980    -0.037     (0)  
-   CaHCO2[18O]+    1.981e-07   1.817e-07    -6.703    -6.741    -0.037     (0)  
-   CaHC[18O]O2+    1.981e-07   1.817e-07    -6.703    -6.741    -0.037     (0)  
-   CaHCO[18O]O+    1.981e-07   1.817e-07    -6.703    -6.741    -0.037     (0)  
-   Ca[13C]O3       6.270e-08   6.280e-08    -7.203    -7.202     0.001     (0)  
-   CaCO2[18O]      3.267e-08   3.273e-08    -7.486    -7.485     0.001     (0)  
-H(0)          7.302e-14
-   H2              3.651e-14   3.657e-14   -13.438   -13.437     0.001     (0)  
+   CaHCO3+         9.932e-05   9.111e-05    -4.003    -4.040    -0.037     (0)  
+   CaCO3           5.460e-06   5.469e-06    -5.263    -5.262     0.001     (0)  
+   CaH[13C]O3+     1.110e-06   1.018e-06    -5.955    -5.992    -0.037     (0)  
+   CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   Ca[13C]O3       6.094e-08   6.104e-08    -7.215    -7.214     0.001     (0)  
+   CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
+H(0)          6.559e-14
+   H2              3.279e-14   3.285e-14   -13.484   -13.484     0.001     (0)  
 O(0)          0.000e+00
-   O2              0.000e+00   0.000e+00   -65.509   -65.508     0.001     (0)  
-   O[18O]          0.000e+00   0.000e+00   -67.908   -67.907     0.001     (0)  
-[13C](-4)     1.994e-22
-   [13C]H4         1.994e-22   1.997e-22   -21.700   -21.700     0.001     (0)  
-[13C](4)      6.705e-05
-   H[13C]O3-       5.409e-05   4.948e-05    -4.267    -4.306    -0.039     (0)  
-   [13C]O2         1.135e-05   1.137e-05    -4.945    -4.944     0.001     (0)  
-   CaH[13C]O3+     1.142e-06   1.048e-06    -5.942    -5.980    -0.037     (0)  
-   H[13C][18O]O2-   1.079e-07   9.872e-08    -6.967    -7.006    -0.039     (0)  
-   H[13C]O2[18O]-   1.079e-07   9.872e-08    -6.967    -7.006    -0.039     (0)  
-   H[13C]O[18O]O-   1.079e-07   9.872e-08    -6.967    -7.006    -0.039     (0)  
-   Ca[13C]O3       6.270e-08   6.280e-08    -7.203    -7.202     0.001     (0)  
-   [13C]O[18O]     4.721e-08   4.728e-08    -7.326    -7.325     0.001     (0)  
-   [13C]O3-2       3.216e-08   2.253e-08    -7.493    -7.647    -0.155     (0)  
-   CaH[13C]O[18O]O+   2.279e-09   2.090e-09    -8.642    -8.680    -0.037     (0)  
-   CaH[13C][18O]O2+   2.279e-09   2.090e-09    -8.642    -8.680    -0.037     (0)  
-   CaH[13C]O2[18O]+   2.279e-09   2.090e-09    -8.642    -8.680    -0.037     (0)  
-   Ca[13C]O2[18O]   3.753e-10   3.759e-10    -9.426    -9.425     0.001     (0)  
-   H[13C][18O]O[18O]-   2.153e-10   1.970e-10    -9.667    -9.706    -0.039     (0)  
-   H[13C]O[18O]2-   2.153e-10   1.970e-10    -9.667    -9.706    -0.039     (0)  
-   H[13C][18O]2O-   2.153e-10   1.970e-10    -9.667    -9.706    -0.039     (0)  
-   [13C]O2[18O]-2   1.925e-10   1.349e-10    -9.716    -9.870    -0.155     (0)  
-[14C](-4)     3.815e-34
-   [14C]H4         3.815e-34   3.822e-34   -33.418   -33.418     0.001     (0)  
-[14C](4)      1.293e-16
-   H[14C]O3-       1.044e-16   9.552e-17   -15.981   -16.020    -0.039     (0)  
-   [14C]O2         2.172e-17   2.176e-17   -16.663   -16.662     0.001     (0)  
-   CaH[14C]O3+     2.205e-18   2.022e-18   -17.657   -17.694    -0.037     (0)  
-   H[14C][18O]O2-   2.083e-19   1.906e-19   -18.681   -18.720    -0.039     (0)  
-   H[14C]O2[18O]-   2.083e-19   1.906e-19   -18.681   -18.720    -0.039     (0)  
-   H[14C]O[18O]O-   2.083e-19   1.906e-19   -18.681   -18.720    -0.039     (0)  
-   Ca[14C]O3       1.209e-19   1.211e-19   -18.918   -18.917     0.001     (0)  
-   [14C]O[18O]     9.034e-20   9.049e-20   -19.044   -19.043     0.001     (0)  
-   [14C]O3-2       6.200e-20   4.343e-20   -19.208   -19.362    -0.155     (0)  
-   CaH[14C]O[18O]O+   4.399e-21   4.035e-21   -20.357   -20.394    -0.037     (0)  
-   CaH[14C]O2[18O]+   4.399e-21   4.035e-21   -20.357   -20.394    -0.037     (0)  
-   CaH[14C][18O]O2+   4.399e-21   4.035e-21   -20.357   -20.394    -0.037     (0)  
-   Ca[14C]O2[18O]   7.234e-22   7.246e-22   -21.141   -21.140     0.001     (0)  
-   H[14C]O[18O]2-   4.156e-22   3.802e-22   -21.381   -21.420    -0.039     (0)  
-   H[14C][18O]O[18O]-   4.156e-22   3.802e-22   -21.381   -21.420    -0.039     (0)  
-   H[14C][18O]2O-   4.156e-22   3.802e-22   -21.381   -21.420    -0.039     (0)  
-   [14C]O2[18O]-2   3.711e-22   2.600e-22   -21.430   -21.585    -0.155     (0)  
+   O2              0.000e+00   0.000e+00   -65.415   -65.415     0.001     (0)  
+   O[18O]          0.000e+00   0.000e+00   -67.814   -67.814     0.001     (0)  
+[13C](-4)     1.261e-22
+   [13C]H4         1.261e-22   1.263e-22   -21.899   -21.899     0.001     (0)  
+[13C](4)      6.517e-05
+   H[13C]O3-       5.257e-05   4.809e-05    -4.279    -4.318    -0.039     (0)  
+   [13C]O2         1.103e-05   1.105e-05    -4.957    -4.957     0.001     (0)  
+   CaH[13C]O3+     1.110e-06   1.018e-06    -5.955    -5.992    -0.037     (0)  
+   H[13C]O2[18O]-   1.049e-07   9.596e-08    -6.979    -7.018    -0.039     (0)  
+   H[13C]O[18O]O-   1.049e-07   9.596e-08    -6.979    -7.018    -0.039     (0)  
+   H[13C][18O]O2-   1.049e-07   9.596e-08    -6.979    -7.018    -0.039     (0)  
+   Ca[13C]O3       6.094e-08   6.104e-08    -7.215    -7.214     0.001     (0)  
+   [13C]O[18O]     4.588e-08   4.596e-08    -7.338    -7.338     0.001     (0)  
+   [13C]O3-2       3.126e-08   2.190e-08    -7.505    -7.660    -0.155     (0)  
+   CaH[13C]O2[18O]+   2.215e-09   2.032e-09    -8.655    -8.692    -0.037     (0)  
+   CaH[13C]O[18O]O+   2.215e-09   2.032e-09    -8.655    -8.692    -0.037     (0)  
+   CaH[13C][18O]O2+   2.215e-09   2.032e-09    -8.655    -8.692    -0.037     (0)  
+   Ca[13C]O2[18O]   3.648e-10   3.654e-10    -9.438    -9.437     0.001     (0)  
+   H[13C]O[18O]2-   2.093e-10   1.915e-10    -9.679    -9.718    -0.039     (0)  
+   H[13C][18O]2O-   2.093e-10   1.915e-10    -9.679    -9.718    -0.039     (0)  
+   H[13C][18O]O[18O]-   2.093e-10   1.915e-10    -9.679    -9.718    -0.039     (0)  
+   [13C]O2[18O]-2   1.871e-10   1.311e-10    -9.728    -9.882    -0.155     (0)  
+[14C](-4)     2.463e-34
+   [14C]H4         2.463e-34   2.467e-34   -33.609   -33.608     0.001     (0)  
+[14C](4)      1.282e-16
+   H[14C]O3-       1.036e-16   9.475e-17   -15.985   -16.023    -0.039     (0)  
+   [14C]O2         2.155e-17   2.159e-17   -16.667   -16.666     0.001     (0)  
+   CaH[14C]O3+     2.187e-18   2.006e-18   -17.660   -17.698    -0.037     (0)  
+   H[14C]O2[18O]-   2.066e-19   1.891e-19   -18.685   -18.723    -0.039     (0)  
+   H[14C]O[18O]O-   2.066e-19   1.891e-19   -18.685   -18.723    -0.039     (0)  
+   H[14C][18O]O2-   2.066e-19   1.891e-19   -18.685   -18.723    -0.039     (0)  
+   Ca[14C]O3       1.199e-19   1.201e-19   -18.921   -18.920     0.001     (0)  
+   [14C]O[18O]     8.962e-20   8.976e-20   -19.048   -19.047     0.001     (0)  
+   [14C]O3-2       6.150e-20   4.309e-20   -19.211   -19.366    -0.155     (0)  
+   CaH[14C]O2[18O]+   4.364e-21   4.003e-21   -20.360   -20.398    -0.037     (0)  
+   CaH[14C]O[18O]O+   4.364e-21   4.003e-21   -20.360   -20.398    -0.037     (0)  
+   CaH[14C][18O]O2+   4.364e-21   4.003e-21   -20.360   -20.398    -0.037     (0)  
+   Ca[14C]O2[18O]   7.176e-22   7.188e-22   -21.144   -21.143     0.001     (0)  
+   H[14C]O[18O]2-   4.123e-22   3.772e-22   -21.385   -21.423    -0.039     (0)  
+   H[14C][18O]2O-   4.123e-22   3.772e-22   -21.385   -21.423    -0.039     (0)  
+   H[14C][18O]O[18O]-   4.123e-22   3.772e-22   -21.385   -21.423    -0.039     (0)  
+   [14C]O2[18O]-2   3.681e-22   2.579e-22   -21.434   -21.589    -0.155     (0)  
 [18O](-2)     1.109e-01
    H2[18O]         1.108e-01   1.991e-03    -0.955    -2.701    -1.746     (0)  
-   HCO[18O]O-      9.381e-06   8.583e-06    -5.028    -5.066    -0.039     (0)  
-   HCO2[18O]-      9.381e-06   8.583e-06    -5.028    -5.066    -0.039     (0)  
-   HC[18O]O2-      9.381e-06   8.583e-06    -5.028    -5.066    -0.039     (0)  
-   CO[18O]         4.139e-06   4.146e-06    -5.383    -5.382     0.001     (0)  
-   CaHCO2[18O]+    1.981e-07   1.817e-07    -6.703    -6.741    -0.037     (0)  
-   CaHC[18O]O2+    1.981e-07   1.817e-07    -6.703    -6.741    -0.037     (0)  
-   CaHCO[18O]O+    1.981e-07   1.817e-07    -6.703    -6.741    -0.037     (0)  
+   HCO2[18O]-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
+   HCO[18O]O-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
+   HC[18O]O2-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
+   CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
+   CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
 [18O](0)      0.000e+00
-   O[18O]          0.000e+00   0.000e+00   -67.908   -67.907     0.001     (0)  
-   [18O]2          0.000e+00   0.000e+00   -70.909   -70.908     0.001     (0)  
+   O[18O]          0.000e+00   0.000e+00   -67.814   -67.814     0.001     (0)  
+   [18O]2          0.000e+00   0.000e+00   -70.815   -70.815     0.001     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
-  [13C][18O]2(g)   -8.84    -10.34   -1.50  [13C][18O]2
-  [13C]H4(g)      -18.84    -21.70   -2.86  [13C]H4
-  [13C]O2(g)       -3.48     -4.94   -1.47  [13C]O2
-  [13C]O[18O](g)   -5.86     -7.64   -1.79  [13C]O[18O]
-  [14C][18O]2(g)  -20.56    -22.06   -1.50  [14C][18O]2
-  [14C]H4(g)      -30.56    -33.42   -2.86  [14C]H4
-  [14C]O2(g)      -15.19    -16.66   -1.47  [14C]O2
-  [14C]O[18O](g)  -17.58    -19.36   -1.79  [14C]O[18O]
-  [18O]2(g)       -68.62    -70.91   -2.29  [18O]2
+  [13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
+  [13C]H4(g)      -19.04    -21.90   -2.86  [13C]H4
+  [13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
+  [13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
+  [14C][18O]2(g)  -20.56    -22.07   -1.50  [14C][18O]2
+  [14C]H4(g)      -30.75    -33.61   -2.86  [14C]H4
+  [14C]O2(g)      -15.20    -16.67   -1.47  [14C]O2
+  [14C]O[18O](g)  -17.58    -19.37   -1.79  [14C]O[18O]
+  [18O]2(g)       -68.52    -70.81   -2.29  [18O]2
   C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
-  Ca[13C][18O]3(s) -10.01     -1.85    8.16  Ca[13C][18O]3
-  Ca[13C]O2[18O](s)  -4.16      3.55    7.71  Ca[13C]O2[18O]
-  Ca[13C]O3(s)     -1.95      6.25    8.20  Ca[13C]O3
-  Ca[13C]O[18O]2(s)  -6.84      0.85    7.69  Ca[13C]O[18O]2
-  Ca[14C][18O]3(s) -21.72    -13.57    8.15  Ca[14C][18O]3
+  Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
+  Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
+  Ca[13C]O3(s)     -1.96      6.24    8.20  Ca[13C]O3
+  Ca[13C]O[18O]2(s)  -6.86      0.84    7.69  Ca[13C]O[18O]2
+  Ca[14C][18O]3(s) -21.73    -13.57    8.15  Ca[14C][18O]3
   Ca[14C]O2[18O](s) -15.87     -8.17    7.70  Ca[14C]O2[18O]
   Ca[14C]O3(s)    -13.66     -5.47    8.19  Ca[14C]O3
   Ca[14C]O[18O]2(s) -18.56    -10.87    7.69  Ca[14C]O[18O]2
@@ -13323,14 +13248,14 @@ O(0)          0.000e+00
   CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
   CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
   Calcite          -0.01     -8.49   -8.48  CaCO3
-  CH4(g)          -16.90    -19.76   -2.86  CH4
+  CH4(g)          -17.08    -19.94   -2.86  CH4
   CO2(g)           -1.53     -3.00   -1.47  CO2
   CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-  H2(g)           -10.29    -13.44   -3.15  H2
+  H2(g)           -10.33    -13.48   -3.15  H2
   H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
   H2O(g)           -1.51     -0.00    1.51  H2O
-  O2(g)           -62.62    -65.51   -2.89  O2
-  O[18O](g)       -65.32    -68.21   -2.89  O[18O]
+  O2(g)           -62.52    -65.41   -2.89  O2
+  O[18O](g)       -65.22    -68.11   -2.89  O[18O]
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -13354,12 +13279,6 @@ Beginning of batch-reaction calculations.
 
 Reaction step 1.
 
-WARNING: Maximum iterations exceeded, 100
-
-WARNING: Numerical method failed with this set of convergence parameters.
-
-WARNING: Trying reduced tolerance 1e-16 ...
-
 Using solution 1.	Solution after simulation 54.
 Using solid solution assemblage 1.	With [14C]
 Using reaction 1.	
@@ -13402,39 +13321,39 @@ Calcite                                     5.00e-04
                           CaCO2[18O](s)     3.03e-06     3.03e-06     6.05e-03
                           CaCO[18O]2(s)     6.21e-09     6.21e-09     1.24e-05
                            CaC[18O]3(s)     4.25e-12     4.25e-12     8.50e-09
-                           Ca[13C]O3(s)     5.65e-06     5.65e-06     1.13e-02
-                      Ca[13C]O2[18O](s)     3.48e-08     3.48e-08     6.96e-05
-                      Ca[13C]O[18O]2(s)     7.14e-11     7.14e-11     1.43e-07
-                       Ca[13C][18O]3(s)     4.89e-14     4.89e-14     9.77e-11
-                           Ca[14C]O3(s)     1.01e-17     1.01e-17     2.02e-14
-                      Ca[14C]O2[18O](s)     6.21e-20     6.21e-20     1.24e-16
-                      Ca[14C]O[18O]2(s)     1.01e-27     9.09e-30     2.02e-24
-                       Ca[14C][18O]3(s)     1.00e-27     0.00e+00     2.00e-24
+                           Ca[13C]O3(s)     5.50e-06     5.50e-06     1.10e-02
+                      Ca[13C]O2[18O](s)     3.39e-08     3.39e-08     6.78e-05
+                      Ca[13C]O[18O]2(s)     6.96e-11     6.96e-11     1.39e-07
+                       Ca[13C][18O]3(s)     4.76e-14     4.76e-14     9.52e-11
+                           Ca[14C]O3(s)     1.00e-17     1.00e-17     2.00e-14
+                      Ca[14C]O2[18O](s)     6.16e-20     6.16e-20     1.23e-16
+                      Ca[14C]O[18O]2(s)     1.27e-22     1.27e-22     2.53e-19
+                       Ca[14C][18O]3(s)     8.66e-26     8.56e-26     1.73e-22
 
 --------------------------------Isotope Ratios---------------------------------
 
             Isotope Ratio	       Ratio	    Input Units
 
-     R(18O)              	 1.99519e-03	        -4.9899  permil    
-     R(13C)              	 1.14607e-02	         25.085  permil    
-     R(14C)              	 2.03953e-14	         1.7345  pmc       
-     R(18O) H2O(l)       	 1.99519e-03	        -4.9914  permil    
-     R(18O) OH-          	 1.92122e-03	        -41.879  permil    
-     R(18O) H3O+         	 2.04133e-03	         18.016  permil    
-     R(13C) CO2(aq)      	 1.13786e-02	         17.749  permil    
-     R(14C) CO2(aq)      	 2.01042e-14	         1.7097  pmc       
+     R(18O)              	 1.99519e-03	        -4.9896  permil    
+     R(13C)              	 1.11606e-02	        -1.7522  permil    
+     R(14C)              	 2.02258e-14	           1.72  pmc       
+     R(18O) H2O(l)       	 1.99519e-03	        -4.9911  permil    
+     R(18O) OH-          	 1.92123e-03	        -41.878  permil    
+     R(18O) H3O+         	 2.04133e-03	         18.017  permil    
+     R(13C) CO2(aq)      	 1.10807e-02	        -8.8962  permil    
+     R(14C) CO2(aq)      	 1.99372e-14	         1.6955  pmc       
      R(18O) CO2(aq)      	 2.07916e-03	         36.883  permil    
-     R(18O) HCO3-        	 1.99519e-03	        -4.9914  permil    
-     R(13C) HCO3-        	 1.14776e-02	         26.603  permil    
-     R(14C) HCO3-        	 2.04556e-14	         1.7396  pmc       
-     R(18O) CO3-2        	 1.99519e-03	        -4.9914  permil    
-     R(13C) CO3-2        	 1.14612e-02	          25.13  permil    
-     R(14C) CO3-2        	 2.03969e-14	         1.7346  pmc       
-     R(13C) CH4(aq)      	 1.13786e-02	         17.749  permil    
-     R(14C) CH4(aq)      	 2.01042e-14	         1.7097  pmc       
+     R(18O) HCO3-        	 1.99519e-03	        -4.9911  permil    
+     R(13C) HCO3-        	 1.11771e-02	       -0.27374  permil    
+     R(14C) HCO3-        	 2.02856e-14	         1.7251  pmc       
+     R(18O) CO3-2        	 1.99519e-03	        -4.9911  permil    
+     R(13C) CO3-2        	 1.11611e-02	        -1.7084  permil    
+     R(14C) CO3-2        	 2.02274e-14	         1.7202  pmc       
+     R(13C) CH4(aq)      	 1.10807e-02	        -8.8962  permil    
+     R(14C) CH4(aq)      	 1.99372e-14	         1.6955  pmc       
      R(18O) Calcite      	 2.05263e-03	         23.655  permil    
-     R(13C) Calcite      	 1.15004e-02	         28.636  permil    
-     R(14C) Calcite      	 2.05364e-14	         1.7465  pmc       
+     R(13C) Calcite      	 1.11993e-02	         1.7064  permil    
+     R(14C) Calcite      	 2.03660e-14	          1.732  pmc       
 
 --------------------------------Isotope Alphas---------------------------------
 
@@ -13445,174 +13364,174 @@ Calcite                                     5.00e-04
 Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
 Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
 Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1   -1.7764e-12             0
+Alpha 18O HCO3-/H2O(l)                            1   -3.2196e-12             0
 Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
 Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1   -1.5068e-09             0
+Alpha 18O CO3-2/H2O(l)                            1   -1.7167e-09             0
 Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
 Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
-Alpha 13C CH4(aq)/CO2(aq)                         1   -2.1205e-11             0
-Alpha 14C CH4(aq)/CO2(aq)                         1   -1.3212e-11             0
+Alpha 13C CH4(aq)/CO2(aq)                         1    8.8818e-12             0
+Alpha 14C CH4(aq)/CO2(aq)                         1   -1.2212e-12             0
 Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
 Alpha 13C Calcite/CO2(aq)                    1.0107        10.641        10.641
-Alpha 14C Calcite/CO2(aq)                    1.0215        21.269        21.282
+Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 
 -----------------------------Solution composition------------------------------
 
 	Elements           Molality       Moles
 
-	C                 5.838e-03   5.821e-03
+	C                 5.840e-03   5.823e-03
 	Ca                2.451e-03   2.444e-03
-	[13C]             6.691e-05   6.671e-05
-	[14C]             1.191e-16   1.187e-16
+	[13C]             6.518e-05   6.499e-05
+	[14C]             1.181e-16   1.178e-16
 	[18O]             1.109e-01   1.106e-01
 
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.989      Charge balance
-                                       pe  =  -1.239      Adjusted to redox equilibrium
+                                       pe  =  -1.862      Adjusted to redox equilibrium
                         Activity of water  =   0.998
                  Ionic strength (mol/kgw)  =   7.138e-03
                        Mass of water (kg)  =   9.971e-01
                  Total alkalinity (eq/kg)  =   4.902e-03
-                       Total CO2 (mol/kg)  =   5.838e-03
-                         Temperature (�C)  =  25.00
-                  Electrical balance (eq)  =   3.451e-13
+                       Total CO2 (mol/kg)  =   5.840e-03
+                         Temperature (°C)  =  25.00
+                  Electrical balance (eq)  =   3.317e-13
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
-                               Iterations  = 114 (215 overall)
+                               Iterations  =  98
                                   Total H  = 1.110126e+02
                                   Total O  = 5.540996e+01
 
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm�/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
    H3O+            1.111e-07   1.027e-07    -6.954    -6.989    -0.034      0.00
    OH-             1.063e-07   9.713e-08    -6.973    -7.013    -0.039     (0)  
    H2O             5.556e+01   9.980e-01     1.745    -0.001     0.000     18.07
-C(-4)         2.503e-25
-   CH4             2.503e-25   2.507e-25   -24.602   -24.601     0.001     (0)  
-C(4)          5.838e-03
-   HCO3-           4.702e-03   4.302e-03    -2.328    -2.366    -0.039     (0)  
-   CO2             9.955e-04   9.971e-04    -3.002    -3.001     0.001     (0)  
-   CaHCO3+         9.929e-05   9.108e-05    -4.003    -4.041    -0.037     (0)  
-   HCO2[18O]-      9.381e-06   8.583e-06    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-      9.381e-06   8.583e-06    -5.028    -5.066    -0.039     (0)  
-   HC[18O]O2-      9.381e-06   8.583e-06    -5.028    -5.066    -0.039     (0)  
-   CaCO3           5.459e-06   5.468e-06    -5.263    -5.262     0.001     (0)  
-   CO[18O]         4.140e-06   4.146e-06    -5.383    -5.382     0.001     (0)  
-   CO3-2           2.800e-06   1.962e-06    -5.553    -5.707    -0.155     (0)  
-   CaHCO2[18O]+    1.981e-07   1.817e-07    -6.703    -6.741    -0.037     (0)  
-   CaHCO[18O]O+    1.981e-07   1.817e-07    -6.703    -6.741    -0.037     (0)  
-   CaHC[18O]O2+    1.981e-07   1.817e-07    -6.703    -6.741    -0.037     (0)  
-   CaCO2[18O]      3.267e-08   3.273e-08    -7.486    -7.485     0.001     (0)  
-   HC[18O]2O-      1.872e-08   1.712e-08    -7.728    -7.766    -0.039     (0)  
-   HCO[18O]2-      1.872e-08   1.712e-08    -7.728    -7.766    -0.039     (0)  
-   HC[18O]O[18O]-   1.872e-08   1.712e-08    -7.728    -7.766    -0.039     (0)  
-   CO2[18O]-2      1.676e-08   1.174e-08    -7.776    -7.930    -0.155     (0)  
+C(-4)         2.418e-20
+   CH4             2.418e-20   2.422e-20   -19.617   -19.616     0.001     (0)  
+C(4)          5.840e-03
+   HCO3-           4.703e-03   4.303e-03    -2.328    -2.366    -0.039     (0)  
+   CO2             9.958e-04   9.974e-04    -3.002    -3.001     0.001     (0)  
+   CaHCO3+         9.932e-05   9.111e-05    -4.003    -4.040    -0.037     (0)  
+   HCO2[18O]-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
+   HCO[18O]O-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
+   HC[18O]O2-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
+   CaCO3           5.460e-06   5.469e-06    -5.263    -5.262     0.001     (0)  
+   CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
+   CO3-2           2.801e-06   1.962e-06    -5.553    -5.707    -0.155     (0)  
+   CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
+   HCO[18O]2-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
+   HC[18O]2O-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
+   HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
+   CO2[18O]-2      1.677e-08   1.175e-08    -7.776    -7.930    -0.155     (0)  
 Ca            2.451e-03
    Ca+2            2.345e-03   1.659e-03    -2.630    -2.780    -0.150     (0)  
-   CaHCO3+         9.929e-05   9.108e-05    -4.003    -4.041    -0.037     (0)  
-   CaCO3           5.459e-06   5.468e-06    -5.263    -5.262     0.001     (0)  
-   CaH[13C]O3+     1.140e-06   1.045e-06    -5.943    -5.981    -0.037     (0)  
-   CaHCO2[18O]+    1.981e-07   1.817e-07    -6.703    -6.741    -0.037     (0)  
-   CaHC[18O]O2+    1.981e-07   1.817e-07    -6.703    -6.741    -0.037     (0)  
-   CaHCO[18O]O+    1.981e-07   1.817e-07    -6.703    -6.741    -0.037     (0)  
-   Ca[13C]O3       6.256e-08   6.267e-08    -7.204    -7.203     0.001     (0)  
-   CaCO2[18O]      3.267e-08   3.273e-08    -7.486    -7.485     0.001     (0)  
-H(0)          4.492e-15
-   H2              2.246e-15   2.250e-15   -14.649   -14.648     0.001     (0)  
+   CaHCO3+         9.932e-05   9.111e-05    -4.003    -4.040    -0.037     (0)  
+   CaCO3           5.460e-06   5.469e-06    -5.263    -5.262     0.001     (0)  
+   CaH[13C]O3+     1.110e-06   1.018e-06    -5.955    -5.992    -0.037     (0)  
+   CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   Ca[13C]O3       6.095e-08   6.105e-08    -7.215    -7.214     0.001     (0)  
+   CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
+H(0)          7.918e-14
+   H2              3.959e-14   3.966e-14   -13.402   -13.402     0.001     (0)  
 O(0)          0.000e+00
-   O2              0.000e+00   0.000e+00   -63.087   -63.086     0.001     (0)  
-   O[18O]          0.000e+00   0.000e+00   -65.486   -65.485     0.001     (0)  
-[13C](-4)     2.848e-27
-   [13C]H4         2.848e-27   2.853e-27   -26.545   -26.545     0.001     (0)  
-[13C](4)      6.691e-05
-   H[13C]O3-       5.397e-05   4.937e-05    -4.268    -4.307    -0.039     (0)  
-   [13C]O2         1.133e-05   1.135e-05    -4.946    -4.945     0.001     (0)  
-   CaH[13C]O3+     1.140e-06   1.045e-06    -5.943    -5.981    -0.037     (0)  
-   H[13C]O2[18O]-   1.077e-07   9.851e-08    -6.968    -7.007    -0.039     (0)  
-   H[13C]O[18O]O-   1.077e-07   9.851e-08    -6.968    -7.007    -0.039     (0)  
-   H[13C][18O]O2-   1.077e-07   9.851e-08    -6.968    -7.007    -0.039     (0)  
-   Ca[13C]O3       6.256e-08   6.267e-08    -7.204    -7.203     0.001     (0)  
-   [13C]O[18O]     4.710e-08   4.718e-08    -7.327    -7.326     0.001     (0)  
-   [13C]O3-2       3.209e-08   2.248e-08    -7.494    -7.648    -0.155     (0)  
-   CaH[13C][18O]O2+   2.274e-09   2.086e-09    -8.643    -8.681    -0.037     (0)  
-   CaH[13C]O2[18O]+   2.274e-09   2.086e-09    -8.643    -8.681    -0.037     (0)  
-   CaH[13C]O[18O]O+   2.274e-09   2.086e-09    -8.643    -8.681    -0.037     (0)  
-   Ca[13C]O2[18O]   3.745e-10   3.751e-10    -9.427    -9.426     0.001     (0)  
-   H[13C][18O]O[18O]-   2.148e-10   1.965e-10    -9.668    -9.707    -0.039     (0)  
-   H[13C]O[18O]2-   2.148e-10   1.965e-10    -9.668    -9.707    -0.039     (0)  
-   H[13C][18O]2O-   2.148e-10   1.965e-10    -9.668    -9.707    -0.039     (0)  
-   [13C]O2[18O]-2   1.921e-10   1.346e-10    -9.716    -9.871    -0.155     (0)  
-[14C](-4)     5.032e-39
-   [14C]H4         5.032e-39   5.040e-39   -38.298   -38.298     0.001     (0)  
-[14C](4)      1.191e-16
-   H[14C]O3-       9.618e-17   8.799e-17   -16.017   -16.056    -0.039     (0)  
-   [14C]O2         2.001e-17   2.005e-17   -16.699   -16.698     0.001     (0)  
-   CaH[14C]O3+     2.031e-18   1.863e-18   -17.692   -17.730    -0.037     (0)  
-   H[14C][18O]O2-   1.919e-19   1.756e-19   -18.717   -18.756    -0.039     (0)  
-   H[14C]O2[18O]-   1.919e-19   1.756e-19   -18.717   -18.756    -0.039     (0)  
-   H[14C]O[18O]O-   1.919e-19   1.756e-19   -18.717   -18.756    -0.039     (0)  
-   Ca[14C]O3       1.113e-19   1.115e-19   -18.953   -18.953     0.001     (0)  
-   [14C]O[18O]     8.322e-20   8.336e-20   -19.080   -19.079     0.001     (0)  
-   [14C]O3-2       5.712e-20   4.001e-20   -19.243   -19.398    -0.155     (0)  
-   CaH[14C]O[18O]O+   4.052e-21   3.717e-21   -20.392   -20.430    -0.037     (0)  
-   CaH[14C]O2[18O]+   4.052e-21   3.717e-21   -20.392   -20.430    -0.037     (0)  
-   CaH[14C][18O]O2+   4.052e-21   3.717e-21   -20.392   -20.430    -0.037     (0)  
-   Ca[14C]O2[18O]   6.665e-22   6.676e-22   -21.176   -21.176     0.001     (0)  
-   H[14C][18O]O[18O]-   3.829e-22   3.503e-22   -21.417   -21.456    -0.039     (0)  
-   H[14C][18O]2O-   3.829e-22   3.503e-22   -21.417   -21.456    -0.039     (0)  
-   H[14C]O[18O]2-   3.829e-22   3.503e-22   -21.417   -21.456    -0.039     (0)  
-   [14C]O2[18O]-2   3.419e-22   2.395e-22   -21.466   -21.621    -0.155     (0)  
+   O2              0.000e+00   0.000e+00   -65.579   -65.578     0.001     (0)  
+   O[18O]          0.000e+00   0.000e+00   -67.978   -67.977     0.001     (0)  
+[13C](-4)     2.679e-22
+   [13C]H4         2.679e-22   2.684e-22   -21.572   -21.571     0.001     (0)  
+[13C](4)      6.518e-05
+   H[13C]O3-       5.257e-05   4.810e-05    -4.279    -4.318    -0.039     (0)  
+   [13C]O2         1.103e-05   1.105e-05    -4.957    -4.957     0.001     (0)  
+   CaH[13C]O3+     1.110e-06   1.018e-06    -5.955    -5.992    -0.037     (0)  
+   H[13C]O2[18O]-   1.049e-07   9.596e-08    -6.979    -7.018    -0.039     (0)  
+   H[13C]O[18O]O-   1.049e-07   9.596e-08    -6.979    -7.018    -0.039     (0)  
+   H[13C][18O]O2-   1.049e-07   9.596e-08    -6.979    -7.018    -0.039     (0)  
+   Ca[13C]O3       6.095e-08   6.105e-08    -7.215    -7.214     0.001     (0)  
+   [13C]O[18O]     4.588e-08   4.596e-08    -7.338    -7.338     0.001     (0)  
+   [13C]O3-2       3.126e-08   2.190e-08    -7.505    -7.660    -0.155     (0)  
+   CaH[13C]O2[18O]+   2.215e-09   2.032e-09    -8.655    -8.692    -0.037     (0)  
+   CaH[13C]O[18O]O+   2.215e-09   2.032e-09    -8.655    -8.692    -0.037     (0)  
+   CaH[13C][18O]O2+   2.215e-09   2.032e-09    -8.655    -8.692    -0.037     (0)  
+   Ca[13C]O2[18O]   3.648e-10   3.654e-10    -9.438    -9.437     0.001     (0)  
+   H[13C]O[18O]2-   2.093e-10   1.915e-10    -9.679    -9.718    -0.039     (0)  
+   H[13C][18O]2O-   2.093e-10   1.915e-10    -9.679    -9.718    -0.039     (0)  
+   H[13C][18O]O[18O]-   2.093e-10   1.915e-10    -9.679    -9.718    -0.039     (0)  
+   [13C]O2[18O]-2   1.871e-10   1.311e-10    -9.728    -9.882    -0.155     (0)  
+[14C](-4)     4.821e-34
+   [14C]H4         4.821e-34   4.829e-34   -33.317   -33.316     0.001     (0)  
+[14C](4)      1.181e-16
+   H[14C]O3-       9.541e-17   8.729e-17   -16.020   -16.059    -0.039     (0)  
+   [14C]O2         1.985e-17   1.989e-17   -16.702   -16.701     0.001     (0)  
+   CaH[14C]O3+     2.015e-18   1.848e-18   -17.696   -17.733    -0.037     (0)  
+   H[14C]O2[18O]-   1.904e-19   1.742e-19   -18.720   -18.759    -0.039     (0)  
+   H[14C]O[18O]O-   1.904e-19   1.742e-19   -18.720   -18.759    -0.039     (0)  
+   H[14C][18O]O2-   1.904e-19   1.742e-19   -18.720   -18.759    -0.039     (0)  
+   Ca[14C]O3       1.105e-19   1.106e-19   -18.957   -18.956     0.001     (0)  
+   [14C]O[18O]     8.256e-20   8.269e-20   -19.083   -19.083     0.001     (0)  
+   [14C]O3-2       5.666e-20   3.969e-20   -19.247   -19.401    -0.155     (0)  
+   CaH[14C]O2[18O]+   4.020e-21   3.688e-21   -20.396   -20.433    -0.037     (0)  
+   CaH[14C]O[18O]O+   4.020e-21   3.688e-21   -20.396   -20.433    -0.037     (0)  
+   CaH[14C][18O]O2+   4.020e-21   3.688e-21   -20.396   -20.433    -0.037     (0)  
+   Ca[14C]O2[18O]   6.611e-22   6.622e-22   -21.180   -21.179     0.001     (0)  
+   H[14C]O[18O]2-   3.798e-22   3.475e-22   -21.420   -21.459    -0.039     (0)  
+   H[14C][18O]2O-   3.798e-22   3.475e-22   -21.420   -21.459    -0.039     (0)  
+   H[14C][18O]O[18O]-   3.798e-22   3.475e-22   -21.420   -21.459    -0.039     (0)  
+   [14C]O2[18O]-2   3.391e-22   2.376e-22   -21.470   -21.624    -0.155     (0)  
 [18O](-2)     1.109e-01
    H2[18O]         1.108e-01   1.991e-03    -0.955    -2.701    -1.746     (0)  
-   HCO[18O]O-      9.381e-06   8.583e-06    -5.028    -5.066    -0.039     (0)  
-   HCO2[18O]-      9.381e-06   8.583e-06    -5.028    -5.066    -0.039     (0)  
-   HC[18O]O2-      9.381e-06   8.583e-06    -5.028    -5.066    -0.039     (0)  
-   CO[18O]         4.140e-06   4.146e-06    -5.383    -5.382     0.001     (0)  
-   CaHCO2[18O]+    1.981e-07   1.817e-07    -6.703    -6.741    -0.037     (0)  
-   CaHCO[18O]O+    1.981e-07   1.817e-07    -6.703    -6.741    -0.037     (0)  
-   CaHC[18O]O2+    1.981e-07   1.817e-07    -6.703    -6.741    -0.037     (0)  
+   HCO2[18O]-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
+   HCO[18O]O-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
+   HC[18O]O2-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
+   CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
+   CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
 [18O](0)      0.000e+00
-   O[18O]          0.000e+00   0.000e+00   -65.486   -65.485     0.001     (0)  
-   [18O]2          0.000e+00   0.000e+00   -68.487   -68.486     0.001     (0)  
+   O[18O]          0.000e+00   0.000e+00   -67.978   -67.977     0.001     (0)  
+   [18O]2          0.000e+00   0.000e+00   -70.979   -70.978     0.001     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
-  [13C][18O]2(g)   -8.84    -10.35   -1.50  [13C][18O]2
-  [13C]H4(g)      -23.68    -26.54   -2.86  [13C]H4
-  [13C]O2(g)       -3.48     -4.95   -1.47  [13C]O2
-  [13C]O[18O](g)   -5.86     -7.65   -1.79  [13C]O[18O]
-  [14C][18O]2(g)  -20.59    -22.10   -1.50  [14C][18O]2
-  [14C]H4(g)      -35.44    -38.30   -2.86  [14C]H4
+  [13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
+  [13C]H4(g)      -18.71    -21.57   -2.86  [13C]H4
+  [13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
+  [13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
+  [14C][18O]2(g)  -20.60    -22.10   -1.50  [14C][18O]2
+  [14C]H4(g)      -30.46    -33.32   -2.86  [14C]H4
   [14C]O2(g)      -15.23    -16.70   -1.47  [14C]O2
   [14C]O[18O](g)  -17.61    -19.40   -1.79  [14C]O[18O]
-  [18O]2(g)       -66.20    -68.49   -2.29  [18O]2
+  [18O]2(g)       -68.69    -70.98   -2.29  [18O]2
   C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
-  Ca[13C][18O]3(s) -10.01     -1.85    8.16  Ca[13C][18O]3
-  Ca[13C]O2[18O](s)  -4.16      3.55    7.71  Ca[13C]O2[18O]
-  Ca[13C]O3(s)     -1.95      6.25    8.20  Ca[13C]O3
-  Ca[13C]O[18O]2(s)  -6.85      0.85    7.69  Ca[13C]O[18O]2
-  Ca[14C][18O]3(s) -21.76    -13.60    8.15  Ca[14C][18O]3
-  Ca[14C]O2[18O](s) -15.91     -8.20    7.70  Ca[14C]O2[18O]
-  Ca[14C]O3(s)    -13.70     -5.50    8.19  Ca[14C]O3
-  Ca[14C]O[18O]2(s) -18.59    -10.90    7.69  Ca[14C]O[18O]2
+  Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
+  Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
+  Ca[13C]O3(s)     -1.96      6.24    8.20  Ca[13C]O3
+  Ca[13C]O[18O]2(s)  -6.86      0.84    7.69  Ca[13C]O[18O]2
+  Ca[14C][18O]3(s) -21.76    -13.61    8.15  Ca[14C][18O]3
+  Ca[14C]O2[18O](s) -15.91     -8.21    7.70  Ca[14C]O2[18O]
+  Ca[14C]O3(s)    -13.70     -5.51    8.19  Ca[14C]O3
+  Ca[14C]O[18O]2(s) -18.60    -10.91    7.69  Ca[14C]O[18O]2
   CaC[18O]3(s)     -8.07      0.09    8.16  CaC[18O]3
   CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
   CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
   Calcite          -0.01     -8.49   -8.48  CaCO3
-  CH4(g)          -21.74    -24.60   -2.86  CH4
+  CH4(g)          -16.76    -19.62   -2.86  CH4
   CO2(g)           -1.53     -3.00   -1.47  CO2
   CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-  H2(g)           -11.50    -14.65   -3.15  H2
+  H2(g)           -10.25    -13.40   -3.15  H2
   H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
   H2O(g)           -1.51     -0.00    1.51  H2O
-  O2(g)           -60.19    -63.09   -2.89  O2
-  O[18O](g)       -62.89    -65.79   -2.89  O[18O]
+  O2(g)           -62.69    -65.58   -2.89  O2
+  O[18O](g)       -65.39    -68.28   -2.89  O[18O]
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -13678,38 +13597,39 @@ Calcite                                     5.00e-04
                           CaCO2[18O](s)     3.03e-06     3.03e-06     6.05e-03
                           CaCO[18O]2(s)     6.21e-09     6.21e-09     1.24e-05
                            CaC[18O]3(s)     4.25e-12     4.25e-12     8.50e-09
-                           Ca[13C]O3(s)     5.64e-06     5.64e-06     1.13e-02
-                      Ca[13C]O2[18O](s)     3.47e-08     3.47e-08     6.94e-05
-                      Ca[13C]O[18O]2(s)     7.13e-11     7.13e-11     1.43e-07
-                       Ca[13C][18O]3(s)     4.88e-14     4.88e-14     9.75e-11
-                           Ca[14C]O3(s)     9.29e-18     9.29e-18     1.86e-14
-                      Ca[14C]O2[18O](s)     5.72e-20     5.72e-20     1.14e-16
-                      Ca[14C]O[18O]2(s)     1.17e-22     1.17e-22     2.35e-19
-                       Ca[14C][18O]3(s)     1.01e-27     1.00e-29     2.02e-24
+                           Ca[13C]O3(s)     5.50e-06     5.50e-06     1.10e-02
+                      Ca[13C]O2[18O](s)     3.39e-08     3.39e-08     6.78e-05
+                      Ca[13C]O[18O]2(s)     6.96e-11     6.96e-11     1.39e-07
+                       Ca[13C][18O]3(s)     4.76e-14     4.76e-14     9.52e-11
+                           Ca[14C]O3(s)     9.22e-18     9.22e-18     1.84e-14
+                      Ca[14C]O2[18O](s)     5.68e-20     5.68e-20     1.14e-16
+                      Ca[14C]O[18O]2(s)     1.17e-22     1.17e-22     2.33e-19
+                       Ca[14C][18O]3(s)     7.97e-26     7.87e-26     1.59e-22
 
 --------------------------------Isotope Ratios---------------------------------
 
             Isotope Ratio	       Ratio	    Input Units
 
-     R(18O)              	 1.99519e-03	        -4.9898  permil    
-     R(13C)              	 1.14374e-02	         23.006  permil    
-     R(14C)              	 1.87883e-14	         1.5978  pmc       
-     R(18O) H2O(l)       	 1.99519e-03	        -4.9913  permil    
-     R(18O) OH-          	 1.92123e-03	        -41.879  permil    
+     R(18O)              	 1.99520e-03	        -4.9894  permil    
+     R(13C)              	 1.11609e-02	        -1.7236  permil    
+     R(14C)              	 1.86326e-14	         1.5846  pmc       
+     R(18O) H2O(l)       	 1.99519e-03	        -4.9909  permil    
+     R(18O) OH-          	 1.92123e-03	        -41.878  permil    
      R(18O) H3O+         	 2.04133e-03	         18.017  permil    
-     R(18O) O2(aq)       	 1.99519e-03	        -4.9913  permil    
-     R(13C) CO2(aq)      	 1.13556e-02	         15.684  permil    
-     R(14C) CO2(aq)      	 1.85201e-14	          1.575  pmc       
+     R(13C) CO2(aq)      	 1.10811e-02	        -8.8678  permil    
+     R(14C) CO2(aq)      	 1.83667e-14	         1.5619  pmc       
      R(18O) CO2(aq)      	 2.07916e-03	         36.883  permil    
-     R(18O) HCO3-        	 1.99519e-03	        -4.9913  permil    
-     R(13C) HCO3-        	 1.14543e-02	         24.521  permil    
-     R(14C) HCO3-        	 1.88438e-14	         1.6025  pmc       
-     R(18O) CO3-2        	 1.99519e-03	        -4.9913  permil    
-     R(13C) CO3-2        	 1.14379e-02	          23.05  permil    
-     R(14C) CO3-2        	 1.87897e-14	         1.5979  pmc       
+     R(18O) HCO3-        	 1.99519e-03	        -4.9909  permil    
+     R(13C) HCO3-        	 1.11775e-02	        -0.2451  permil    
+     R(14C) HCO3-        	 1.86876e-14	         1.5892  pmc       
+     R(18O) CO3-2        	 1.99519e-03	        -4.9909  permil    
+     R(13C) CO3-2        	 1.11614e-02	        -1.6798  permil    
+     R(14C) CO3-2        	 1.86341e-14	         1.5847  pmc       
+     R(13C) CH4(aq)      	 1.10811e-02	        -8.8678  permil    
+     R(14C) CH4(aq)      	 1.83667e-14	         1.5619  pmc       
      R(18O) Calcite      	 2.05263e-03	         23.655  permil    
-     R(13C) Calcite      	 1.14770e-02	          26.55  permil    
-     R(14C) Calcite      	 1.89185e-14	         1.6089  pmc       
+     R(13C) Calcite      	 1.11996e-02	         1.7351  permil    
+     R(14C) Calcite      	 1.87617e-14	         1.5955  pmc       
 
 --------------------------------Isotope Alphas---------------------------------
 
@@ -13719,14 +13639,15 @@ Calcite                                     5.00e-04
 
 Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
 Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
-Alpha 18O O2(aq)/H2O(l)                           1   -2.2436e-09             0
 Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1   -2.2204e-12             0
+Alpha 18O HCO3-/H2O(l)                            1   -2.2204e-13             0
 Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
 Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1    -1.522e-09             0
+Alpha 18O CO3-2/H2O(l)                            1   -1.6732e-09             0
 Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
 Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
+Alpha 13C CH4(aq)/CO2(aq)                         1   -7.7716e-13             0
+Alpha 14C CH4(aq)/CO2(aq)                         1    -9.992e-13             0
 Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
 Alpha 13C Calcite/CO2(aq)                    1.0107        10.641        10.641
 Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
@@ -13735,143 +13656,143 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 
 	Elements           Molality       Moles
 
-	C                 5.838e-03   5.821e-03
+	C                 5.840e-03   5.823e-03
 	Ca                2.451e-03   2.444e-03
-	[13C]             6.677e-05   6.658e-05
-	[14C]             1.097e-16   1.094e-16
+	[13C]             6.518e-05   6.499e-05
+	[14C]             1.088e-16   1.085e-16
 	[18O]             1.109e-01   1.106e-01
 
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.989      Charge balance
-                                       pe  =  11.042      Adjusted to redox equilibrium
+                                       pe  =  -1.893      Adjusted to redox equilibrium
                         Activity of water  =   0.998
                  Ionic strength (mol/kgw)  =   7.138e-03
                        Mass of water (kg)  =   9.971e-01
                  Total alkalinity (eq/kg)  =   4.902e-03
-                       Total CO2 (mol/kg)  =   5.838e-03
-                         Temperature (�C)  =  25.00
-                  Electrical balance (eq)  =   3.452e-13
+                       Total CO2 (mol/kg)  =   5.840e-03
+                         Temperature (°C)  =  25.00
+                  Electrical balance (eq)  =   3.317e-13
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
-                               Iterations  =  28
+                               Iterations  =  96
                                   Total H  = 1.110126e+02
                                   Total O  = 5.540996e+01
 
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm�/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
    H3O+            1.111e-07   1.027e-07    -6.954    -6.989    -0.034      0.00
    OH-             1.063e-07   9.713e-08    -6.973    -7.013    -0.039     (0)  
    H2O             5.556e+01   9.980e-01     1.745    -0.001     0.000     18.07
-C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -122.850  -122.850     0.001     (0)  
-C(4)          5.838e-03
-   HCO3-           4.702e-03   4.302e-03    -2.328    -2.366    -0.039     (0)  
-   CO2             9.955e-04   9.972e-04    -3.002    -3.001     0.001     (0)  
-   CaHCO3+         9.929e-05   9.109e-05    -4.003    -4.041    -0.037     (0)  
-   HCO[18O]O-      9.382e-06   8.583e-06    -5.028    -5.066    -0.039     (0)  
-   HC[18O]O2-      9.382e-06   8.583e-06    -5.028    -5.066    -0.039     (0)  
-   HCO2[18O]-      9.382e-06   8.583e-06    -5.028    -5.066    -0.039     (0)  
-   CaCO3           5.459e-06   5.468e-06    -5.263    -5.262     0.001     (0)  
-   CO[18O]         4.140e-06   4.146e-06    -5.383    -5.382     0.001     (0)  
-   CO3-2           2.800e-06   1.962e-06    -5.553    -5.707    -0.155     (0)  
-   CaHCO2[18O]+    1.981e-07   1.817e-07    -6.703    -6.741    -0.037     (0)  
-   CaHC[18O]O2+    1.981e-07   1.817e-07    -6.703    -6.741    -0.037     (0)  
-   CaHCO[18O]O+    1.981e-07   1.817e-07    -6.703    -6.741    -0.037     (0)  
-   CaCO2[18O]      3.268e-08   3.273e-08    -7.486    -7.485     0.001     (0)  
-   HC[18O]2O-      1.872e-08   1.712e-08    -7.728    -7.766    -0.039     (0)  
-   HCO[18O]2-      1.872e-08   1.712e-08    -7.728    -7.766    -0.039     (0)  
-   HC[18O]O[18O]-   1.872e-08   1.712e-08    -7.728    -7.766    -0.039     (0)  
-   CO2[18O]-2      1.676e-08   1.174e-08    -7.776    -7.930    -0.155     (0)  
+C(-4)         4.323e-20
+   CH4             4.323e-20   4.330e-20   -19.364   -19.363     0.001     (0)  
+C(4)          5.840e-03
+   HCO3-           4.703e-03   4.303e-03    -2.328    -2.366    -0.039     (0)  
+   CO2             9.958e-04   9.974e-04    -3.002    -3.001     0.001     (0)  
+   CaHCO3+         9.932e-05   9.111e-05    -4.003    -4.040    -0.037     (0)  
+   HCO2[18O]-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
+   HCO[18O]O-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
+   HC[18O]O2-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
+   CaCO3           5.460e-06   5.469e-06    -5.263    -5.262     0.001     (0)  
+   CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
+   CO3-2           2.801e-06   1.962e-06    -5.553    -5.707    -0.155     (0)  
+   CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
+   HCO[18O]2-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
+   HC[18O]2O-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
+   HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
+   CO2[18O]-2      1.677e-08   1.175e-08    -7.776    -7.930    -0.155     (0)  
 Ca            2.451e-03
    Ca+2            2.345e-03   1.659e-03    -2.630    -2.780    -0.150     (0)  
-   CaHCO3+         9.929e-05   9.109e-05    -4.003    -4.041    -0.037     (0)  
-   CaCO3           5.459e-06   5.468e-06    -5.263    -5.262     0.001     (0)  
-   CaH[13C]O3+     1.137e-06   1.043e-06    -5.944    -5.982    -0.037     (0)  
-   CaHCO2[18O]+    1.981e-07   1.817e-07    -6.703    -6.741    -0.037     (0)  
-   CaHC[18O]O2+    1.981e-07   1.817e-07    -6.703    -6.741    -0.037     (0)  
-   CaHCO[18O]O+    1.981e-07   1.817e-07    -6.703    -6.741    -0.037     (0)  
-   Ca[13C]O3       6.244e-08   6.254e-08    -7.205    -7.204     0.001     (0)  
-   CaCO2[18O]      3.268e-08   3.273e-08    -7.486    -7.485     0.001     (0)  
-H(0)          1.231e-39
-   H2              6.154e-40   6.164e-40   -39.211   -39.210     0.001     (0)  
-O(0)          2.190e-14
-   O2              1.091e-14   1.093e-14   -13.962   -13.962     0.001     (0)  
-   O[18O]          4.353e-17   4.360e-17   -16.361   -16.361     0.001     (0)  
-[13C](-4)     0.000e+00
-   [13C]H4         0.000e+00   0.000e+00  -124.795  -124.794     0.001     (0)  
-[13C](4)      6.677e-05
-   H[13C]O3-       5.386e-05   4.927e-05    -4.269    -4.307    -0.039     (0)  
-   [13C]O2         1.130e-05   1.132e-05    -4.947    -4.946     0.001     (0)  
-   CaH[13C]O3+     1.137e-06   1.043e-06    -5.944    -5.982    -0.037     (0)  
-   H[13C]O[18O]O-   1.075e-07   9.831e-08    -6.969    -7.007    -0.039     (0)  
-   H[13C][18O]O2-   1.075e-07   9.831e-08    -6.969    -7.007    -0.039     (0)  
-   H[13C]O2[18O]-   1.075e-07   9.831e-08    -6.969    -7.007    -0.039     (0)  
-   Ca[13C]O3       6.244e-08   6.254e-08    -7.205    -7.204     0.001     (0)  
-   [13C]O[18O]     4.701e-08   4.709e-08    -7.328    -7.327     0.001     (0)  
-   [13C]O3-2       3.203e-08   2.244e-08    -7.494    -7.649    -0.155     (0)  
-   CaH[13C]O2[18O]+   2.269e-09   2.082e-09    -8.644    -8.682    -0.037     (0)  
-   CaH[13C]O[18O]O+   2.269e-09   2.082e-09    -8.644    -8.682    -0.037     (0)  
-   CaH[13C][18O]O2+   2.269e-09   2.082e-09    -8.644    -8.682    -0.037     (0)  
-   Ca[13C]O2[18O]   3.737e-10   3.744e-10    -9.427    -9.427     0.001     (0)  
-   H[13C][18O]O[18O]-   2.144e-10   1.962e-10    -9.669    -9.707    -0.039     (0)  
-   H[13C]O[18O]2-   2.144e-10   1.962e-10    -9.669    -9.707    -0.039     (0)  
-   H[13C][18O]2O-   2.144e-10   1.962e-10    -9.669    -9.707    -0.039     (0)  
-   [13C]O2[18O]-2   1.917e-10   1.343e-10    -9.717    -9.872    -0.155     (0)  
-[14C](-4)     0.000e+00
-   [14C]H4         0.000e+00   0.000e+00  -136.583  -136.582     0.001     (0)  
-[14C](4)      1.097e-16
-   H[14C]O3-       8.861e-17   8.106e-17   -16.053   -16.091    -0.039     (0)  
-   [14C]O2         1.844e-17   1.847e-17   -16.734   -16.734     0.001     (0)  
-   CaH[14C]O3+     1.871e-18   1.716e-18   -17.728   -17.765    -0.037     (0)  
-   H[14C][18O]O2-   1.768e-19   1.617e-19   -18.753   -18.791    -0.039     (0)  
-   H[14C]O2[18O]-   1.768e-19   1.617e-19   -18.753   -18.791    -0.039     (0)  
-   H[14C]O[18O]O-   1.768e-19   1.617e-19   -18.753   -18.791    -0.039     (0)  
-   Ca[14C]O3       1.026e-19   1.027e-19   -18.989   -18.988     0.001     (0)  
-   [14C]O[18O]     7.667e-20   7.679e-20   -19.115   -19.115     0.001     (0)  
-   [14C]O3-2       5.262e-20   3.686e-20   -19.279   -19.433    -0.155     (0)  
-   CaH[14C]O[18O]O+   3.733e-21   3.425e-21   -20.428   -20.465    -0.037     (0)  
-   CaH[14C]O2[18O]+   3.733e-21   3.425e-21   -20.428   -20.465    -0.037     (0)  
-   CaH[14C][18O]O2+   3.733e-21   3.425e-21   -20.428   -20.465    -0.037     (0)  
-   Ca[14C]O2[18O]   6.140e-22   6.150e-22   -21.212   -21.211     0.001     (0)  
-   H[14C][18O]2O-   3.527e-22   3.227e-22   -21.453   -21.491    -0.039     (0)  
-   H[14C]O[18O]2-   3.527e-22   3.227e-22   -21.453   -21.491    -0.039     (0)  
-   H[14C][18O]O[18O]-   3.527e-22   3.227e-22   -21.453   -21.491    -0.039     (0)  
-   [14C]O2[18O]-2   3.150e-22   2.206e-22   -21.502   -21.656    -0.155     (0)  
+   CaHCO3+         9.932e-05   9.111e-05    -4.003    -4.040    -0.037     (0)  
+   CaCO3           5.460e-06   5.469e-06    -5.263    -5.262     0.001     (0)  
+   CaH[13C]O3+     1.110e-06   1.018e-06    -5.955    -5.992    -0.037     (0)  
+   CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   Ca[13C]O3       6.095e-08   6.105e-08    -7.215    -7.214     0.001     (0)  
+   CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
+H(0)          9.156e-14
+   H2              4.578e-14   4.586e-14   -13.339   -13.339     0.001     (0)  
+O(0)          0.000e+00
+   O2              0.000e+00   0.000e+00   -65.705   -65.705     0.001     (0)  
+   O[18O]          0.000e+00   0.000e+00   -68.104   -68.104     0.001     (0)  
+[13C](-4)     4.791e-22
+   [13C]H4         4.791e-22   4.799e-22   -21.320   -21.319     0.001     (0)  
+[13C](4)      6.518e-05
+   H[13C]O3-       5.257e-05   4.810e-05    -4.279    -4.318    -0.039     (0)  
+   [13C]O2         1.103e-05   1.105e-05    -4.957    -4.957     0.001     (0)  
+   CaH[13C]O3+     1.110e-06   1.018e-06    -5.955    -5.992    -0.037     (0)  
+   H[13C]O2[18O]-   1.049e-07   9.596e-08    -6.979    -7.018    -0.039     (0)  
+   H[13C]O[18O]O-   1.049e-07   9.596e-08    -6.979    -7.018    -0.039     (0)  
+   H[13C][18O]O2-   1.049e-07   9.596e-08    -6.979    -7.018    -0.039     (0)  
+   Ca[13C]O3       6.095e-08   6.105e-08    -7.215    -7.214     0.001     (0)  
+   [13C]O[18O]     4.588e-08   4.596e-08    -7.338    -7.338     0.001     (0)  
+   [13C]O3-2       3.126e-08   2.190e-08    -7.505    -7.660    -0.155     (0)  
+   CaH[13C]O2[18O]+   2.215e-09   2.032e-09    -8.655    -8.692    -0.037     (0)  
+   CaH[13C]O[18O]O+   2.215e-09   2.032e-09    -8.655    -8.692    -0.037     (0)  
+   CaH[13C][18O]O2+   2.215e-09   2.032e-09    -8.655    -8.692    -0.037     (0)  
+   Ca[13C]O2[18O]   3.648e-10   3.654e-10    -9.438    -9.437     0.001     (0)  
+   H[13C]O[18O]2-   2.093e-10   1.915e-10    -9.679    -9.718    -0.039     (0)  
+   H[13C][18O]2O-   2.093e-10   1.915e-10    -9.679    -9.718    -0.039     (0)  
+   H[13C][18O]O[18O]-   2.093e-10   1.915e-10    -9.679    -9.718    -0.039     (0)  
+   [13C]O2[18O]-2   1.871e-10   1.311e-10    -9.728    -9.882    -0.155     (0)  
+[14C](-4)     7.941e-34
+   [14C]H4         7.941e-34   7.954e-34   -33.100   -33.099     0.001     (0)  
+[14C](4)      1.088e-16
+   H[14C]O3-       8.790e-17   8.041e-17   -16.056   -16.095    -0.039     (0)  
+   [14C]O2         1.829e-17   1.832e-17   -16.738   -16.737     0.001     (0)  
+   CaH[14C]O3+     1.856e-18   1.703e-18   -17.731   -17.769    -0.037     (0)  
+   H[14C]O2[18O]-   1.754e-19   1.604e-19   -18.756   -18.795    -0.039     (0)  
+   H[14C]O[18O]O-   1.754e-19   1.604e-19   -18.756   -18.795    -0.039     (0)  
+   H[14C][18O]O2-   1.754e-19   1.604e-19   -18.756   -18.795    -0.039     (0)  
+   Ca[14C]O3       1.018e-19   1.019e-19   -18.992   -18.992     0.001     (0)  
+   [14C]O[18O]     7.605e-20   7.618e-20   -19.119   -19.118     0.001     (0)  
+   [14C]O3-2       5.220e-20   3.657e-20   -19.282   -19.437    -0.155     (0)  
+   CaH[14C]O2[18O]+   3.703e-21   3.397e-21   -20.431   -20.469    -0.037     (0)  
+   CaH[14C]O[18O]O+   3.703e-21   3.397e-21   -20.431   -20.469    -0.037     (0)  
+   CaH[14C][18O]O2+   3.703e-21   3.397e-21   -20.431   -20.469    -0.037     (0)  
+   Ca[14C]O2[18O]   6.090e-22   6.100e-22   -21.215   -21.215     0.001     (0)  
+   H[14C]O[18O]2-   3.499e-22   3.201e-22   -21.456   -21.495    -0.039     (0)  
+   H[14C][18O]2O-   3.499e-22   3.201e-22   -21.456   -21.495    -0.039     (0)  
+   H[14C][18O]O[18O]-   3.499e-22   3.201e-22   -21.456   -21.495    -0.039     (0)  
+   [14C]O2[18O]-2   3.124e-22   2.189e-22   -21.505   -21.660    -0.155     (0)  
 [18O](-2)     1.109e-01
    H2[18O]         1.108e-01   1.991e-03    -0.955    -2.701    -1.746     (0)  
-   HCO[18O]O-      9.382e-06   8.583e-06    -5.028    -5.066    -0.039     (0)  
-   HCO2[18O]-      9.382e-06   8.583e-06    -5.028    -5.066    -0.039     (0)  
-   HC[18O]O2-      9.382e-06   8.583e-06    -5.028    -5.066    -0.039     (0)  
-   CO[18O]         4.140e-06   4.146e-06    -5.383    -5.382     0.001     (0)  
-   CaHCO2[18O]+    1.981e-07   1.817e-07    -6.703    -6.741    -0.037     (0)  
-   CaHC[18O]O2+    1.981e-07   1.817e-07    -6.703    -6.741    -0.037     (0)  
-   CaHCO[18O]O+    1.981e-07   1.817e-07    -6.703    -6.741    -0.037     (0)  
-[18O](0)      4.362e-17
-   O[18O]          4.353e-17   4.360e-17   -16.361   -16.361     0.001     (0)  
-   [18O]2          4.342e-20   4.350e-20   -19.362   -19.362     0.001     (0)  
+   HCO2[18O]-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
+   HCO[18O]O-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
+   HC[18O]O2-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
+   CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
+   CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+[18O](0)      0.000e+00
+   O[18O]          0.000e+00   0.000e+00   -68.104   -68.104     0.001     (0)  
+   [18O]2          0.000e+00   0.000e+00   -71.105   -71.105     0.001     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
-  [13C][18O]2(g)   -8.84    -10.35   -1.50  [13C][18O]2
-  [13C]H4(g)     -121.93   -124.79   -2.86  [13C]H4
-  [13C]O2(g)       -3.48     -4.95   -1.47  [13C]O2
-  [13C]O[18O](g)   -5.86     -7.65   -1.79  [13C]O[18O]
-  [14C][18O]2(g)  -20.63    -22.13   -1.50  [14C][18O]2
-  [14C]H4(g)     -133.72   -136.58   -2.86  [14C]H4
-  [14C]O2(g)      -15.26    -16.73   -1.47  [14C]O2
-  [14C]O[18O](g)  -17.65    -19.43   -1.79  [14C]O[18O]
-  [18O]2(g)       -17.07    -19.36   -2.29  [18O]2
+  [13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
+  [13C]H4(g)      -18.46    -21.32   -2.86  [13C]H4
+  [13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
+  [13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
+  [14C][18O]2(g)  -20.63    -22.14   -1.50  [14C][18O]2
+  [14C]H4(g)      -30.24    -33.10   -2.86  [14C]H4
+  [14C]O2(g)      -15.27    -16.74   -1.47  [14C]O2
+  [14C]O[18O](g)  -17.65    -19.44   -1.79  [14C]O[18O]
+  [18O]2(g)       -68.81    -71.10   -2.29  [18O]2
   C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
-  Ca[13C][18O]3(s) -10.01     -1.85    8.16  Ca[13C][18O]3
-  Ca[13C]O2[18O](s)  -4.16      3.55    7.71  Ca[13C]O2[18O]
-  Ca[13C]O3(s)     -1.95      6.25    8.20  Ca[13C]O3
-  Ca[13C]O[18O]2(s)  -6.85      0.85    7.69  Ca[13C]O[18O]2
-  Ca[14C][18O]3(s) -21.79    -13.64    8.15  Ca[14C][18O]3
+  Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
+  Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
+  Ca[13C]O3(s)     -1.96      6.24    8.20  Ca[13C]O3
+  Ca[13C]O[18O]2(s)  -6.86      0.84    7.69  Ca[13C]O[18O]2
+  Ca[14C][18O]3(s) -21.80    -13.64    8.15  Ca[14C][18O]3
   Ca[14C]O2[18O](s) -15.94     -8.24    7.70  Ca[14C]O2[18O]
   Ca[14C]O3(s)    -13.73     -5.54    8.19  Ca[14C]O3
   Ca[14C]O[18O]2(s) -18.63    -10.94    7.69  Ca[14C]O[18O]2
@@ -13879,14 +13800,14 @@ O(0)          2.190e-14
   CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
   CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
   Calcite          -0.01     -8.49   -8.48  CaCO3
-  CH4(g)         -119.99   -122.85   -2.86  CH4
+  CH4(g)          -16.50    -19.36   -2.86  CH4
   CO2(g)           -1.53     -3.00   -1.47  CO2
   CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-  H2(g)           -36.06    -39.21   -3.15  H2
+  H2(g)           -10.19    -13.34   -3.15  H2
   H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
   H2O(g)           -1.51     -0.00    1.51  H2O
-  O2(g)           -11.07    -13.96   -2.89  O2
-  O[18O](g)       -13.77    -16.66   -2.89  O[18O]
+  O2(g)           -62.81    -65.70   -2.89  O2
+  O[18O](g)       -65.51    -68.40   -2.89  O[18O]
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -13910,18 +13831,6 @@ Beginning of batch-reaction calculations.
 
 Reaction step 1.
 
-WARNING: Maximum iterations exceeded, 100
-
-WARNING: Numerical method failed with this set of convergence parameters.
-
-WARNING: Trying reduced tolerance 1e-16 ...
-
-WARNING: Maximum iterations exceeded, 200
-
-WARNING: Numerical method failed with this set of convergence parameters.
-
-WARNING: Trying increased tolerance 1e-14 ...
-
 Using solution 1.	Solution after simulation 56.
 Using solid solution assemblage 1.	With [14C]
 Using reaction 1.	
@@ -13964,38 +13873,39 @@ Calcite                                     5.00e-04
                           CaCO2[18O](s)     3.03e-06     3.03e-06     6.05e-03
                           CaCO[18O]2(s)     6.21e-09     6.21e-09     1.24e-05
                            CaC[18O]3(s)     4.25e-12     4.25e-12     8.50e-09
-                           Ca[13C]O3(s)     5.63e-06     5.63e-06     1.13e-02
-                      Ca[13C]O2[18O](s)     3.47e-08     3.47e-08     6.93e-05
-                      Ca[13C]O[18O]2(s)     7.11e-11     7.11e-11     1.42e-07
-                       Ca[13C][18O]3(s)     4.87e-14     4.87e-14     9.73e-11
-                           Ca[14C]O3(s)     8.56e-18     8.56e-18     1.71e-14
-                      Ca[14C]O2[18O](s)     5.27e-20     5.27e-20     1.05e-16
-                      Ca[14C]O[18O]2(s)     1.08e-22     1.08e-22     2.16e-19
-                       Ca[14C][18O]3(s)     1.00e-27     0.00e+00     2.00e-24
+                           Ca[13C]O3(s)     5.50e-06     5.50e-06     1.10e-02
+                      Ca[13C]O2[18O](s)     3.39e-08     3.39e-08     6.78e-05
+                      Ca[13C]O[18O]2(s)     6.96e-11     6.96e-11     1.39e-07
+                       Ca[13C][18O]3(s)     4.76e-14     4.76e-14     9.52e-11
+                           Ca[14C]O3(s)     8.49e-18     8.49e-18     1.70e-14
+                      Ca[14C]O2[18O](s)     5.23e-20     5.23e-20     1.05e-16
+                      Ca[14C]O[18O]2(s)     1.07e-22     1.07e-22     2.15e-19
+                       Ca[14C][18O]3(s)     7.35e-26     7.25e-26     1.47e-22
 
 --------------------------------Isotope Ratios---------------------------------
 
             Isotope Ratio	       Ratio	    Input Units
 
-     R(18O)              	 1.99519e-03	        -4.9896  permil    
-     R(13C)              	 1.14160e-02	          21.09  permil    
-     R(14C)              	 1.73079e-14	         1.4719  pmc       
-     R(18O) H2O(l)       	 1.99519e-03	        -4.9911  permil    
+     R(18O)              	 1.99520e-03	        -4.9893  permil    
+     R(13C)              	 1.11612e-02	        -1.6972  permil    
+     R(14C)              	 1.71649e-14	         1.4597  pmc       
+     R(18O) H2O(l)       	 1.99519e-03	        -4.9908  permil    
      R(18O) OH-          	 1.92123e-03	        -41.878  permil    
      R(18O) H3O+         	 2.04133e-03	         18.017  permil    
-     R(18O) O2(aq)       	 1.99519e-03	        -4.9911  permil    
-     R(13C) CO2(aq)      	 1.13343e-02	         13.782  permil    
-     R(14C) CO2(aq)      	 1.70609e-14	         1.4509  pmc       
+     R(13C) CO2(aq)      	 1.10813e-02	        -8.8417  permil    
+     R(14C) CO2(aq)      	 1.69199e-14	         1.4389  pmc       
      R(18O) CO2(aq)      	 2.07916e-03	         36.883  permil    
-     R(18O) HCO3-        	 1.99519e-03	        -4.9911  permil    
-     R(13C) HCO3-        	 1.14329e-02	         22.602  permil    
-     R(14C) HCO3-        	 1.73591e-14	         1.4763  pmc       
-     R(18O) CO3-2        	 1.99519e-03	        -4.9911  permil    
-     R(13C) CO3-2        	 1.14165e-02	         21.134  permil    
-     R(14C) CO3-2        	 1.73093e-14	          1.472  pmc       
-     R(18O) Calcite      	 2.05263e-03	         23.655  permil    
-     R(13C) Calcite      	 1.14555e-02	         24.627  permil    
-     R(14C) Calcite      	 1.74279e-14	         1.4821  pmc       
+     R(18O) HCO3-        	 1.99519e-03	        -4.9908  permil    
+     R(13C) HCO3-        	 1.11778e-02	        -0.2187  permil    
+     R(14C) HCO3-        	 1.72156e-14	         1.4641  pmc       
+     R(18O) CO3-2        	 1.99519e-03	        -4.9908  permil    
+     R(13C) CO3-2        	 1.11617e-02	        -1.6535  permil    
+     R(14C) CO3-2        	 1.71662e-14	         1.4599  pmc       
+     R(13C) CH4(aq)      	 1.10813e-02	        -8.8417  permil    
+     R(14C) CH4(aq)      	 1.69199e-14	         1.4389  pmc       
+     R(18O) Calcite      	 2.05263e-03	         23.656  permil    
+     R(13C) Calcite      	 1.11999e-02	         1.7615  permil    
+     R(14C) Calcite      	 1.72838e-14	         1.4699  pmc       
 
 --------------------------------Isotope Alphas---------------------------------
 
@@ -14005,14 +13915,15 @@ Calcite                                     5.00e-04
 
 Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
 Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
-Alpha 18O O2(aq)/H2O(l)                           1   -2.2441e-09             0
 Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1   -5.6621e-12             0
+Alpha 18O HCO3-/H2O(l)                            1   -1.5543e-12             0
 Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
 Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1   -1.6563e-09             0
+Alpha 18O CO3-2/H2O(l)                            1   -1.6446e-09             0
 Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
 Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
+Alpha 13C CH4(aq)/CO2(aq)                         1    -1.632e-11             0
+Alpha 14C CH4(aq)/CO2(aq)                         1   -1.6431e-11             0
 Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
 Alpha 13C Calcite/CO2(aq)                    1.0107        10.641        10.641
 Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
@@ -14021,158 +13932,158 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 
 	Elements           Molality       Moles
 
-	C                 5.838e-03   5.821e-03
+	C                 5.840e-03   5.823e-03
 	Ca                2.451e-03   2.444e-03
-	[13C]             6.665e-05   6.646e-05
-	[14C]             1.010e-16   1.008e-16
+	[13C]             6.518e-05   6.499e-05
+	[14C]             1.002e-16   9.995e-17
 	[18O]             1.109e-01   1.106e-01
 
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.989      Charge balance
-                                       pe  =  10.995      Adjusted to redox equilibrium
+                                       pe  =  -1.993      Adjusted to redox equilibrium
                         Activity of water  =   0.998
                  Ionic strength (mol/kgw)  =   7.138e-03
                        Mass of water (kg)  =   9.971e-01
                  Total alkalinity (eq/kg)  =   4.902e-03
-                       Total CO2 (mol/kg)  =   5.838e-03
-                         Temperature (�C)  =  25.00
-                  Electrical balance (eq)  =   3.452e-13
+                       Total CO2 (mol/kg)  =   5.840e-03
+                         Temperature (°C)  =  25.00
+                  Electrical balance (eq)  =   3.317e-13
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
-                               Iterations  = 142 (444 overall)
+                               Iterations  =  79
                                   Total H  = 1.110126e+02
                                   Total O  = 5.540996e+01
 
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm�/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
    H3O+            1.111e-07   1.027e-07    -6.954    -6.989    -0.034      0.00
    OH-             1.063e-07   9.713e-08    -6.973    -7.013    -0.039     (0)  
    H2O             5.556e+01   9.980e-01     1.745    -0.001     0.000     18.07
-C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -122.471  -122.470     0.001     (0)  
-C(4)          5.838e-03
-   HCO3-           4.702e-03   4.302e-03    -2.328    -2.366    -0.039     (0)  
-   CO2             9.955e-04   9.972e-04    -3.002    -3.001     0.001     (0)  
-   CaHCO3+         9.930e-05   9.109e-05    -4.003    -4.041    -0.037     (0)  
-   HC[18O]O2-      9.382e-06   8.583e-06    -5.028    -5.066    -0.039     (0)  
-   HCO2[18O]-      9.382e-06   8.583e-06    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-      9.382e-06   8.583e-06    -5.028    -5.066    -0.039     (0)  
-   CaCO3           5.459e-06   5.468e-06    -5.263    -5.262     0.001     (0)  
-   CO[18O]         4.140e-06   4.147e-06    -5.383    -5.382     0.001     (0)  
-   CO3-2           2.800e-06   1.962e-06    -5.553    -5.707    -0.155     (0)  
-   CaHCO2[18O]+    1.981e-07   1.817e-07    -6.703    -6.741    -0.037     (0)  
-   CaHCO[18O]O+    1.981e-07   1.817e-07    -6.703    -6.741    -0.037     (0)  
-   CaHC[18O]O2+    1.981e-07   1.817e-07    -6.703    -6.741    -0.037     (0)  
-   CaCO2[18O]      3.268e-08   3.273e-08    -7.486    -7.485     0.001     (0)  
-   HC[18O]2O-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
+C(-4)         2.725e-19
+   CH4             2.725e-19   2.730e-19   -18.565   -18.564     0.001     (0)  
+C(4)          5.840e-03
+   HCO3-           4.703e-03   4.303e-03    -2.328    -2.366    -0.039     (0)  
+   CO2             9.958e-04   9.974e-04    -3.002    -3.001     0.001     (0)  
+   CaHCO3+         9.932e-05   9.111e-05    -4.003    -4.040    -0.037     (0)  
+   HCO2[18O]-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
+   HCO[18O]O-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
+   HC[18O]O2-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
+   CaCO3           5.460e-06   5.469e-06    -5.263    -5.262     0.001     (0)  
+   CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
+   CO3-2           2.801e-06   1.962e-06    -5.553    -5.707    -0.155     (0)  
+   CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
    HCO[18O]2-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
+   HC[18O]2O-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
-   CO2[18O]-2      1.676e-08   1.174e-08    -7.776    -7.930    -0.155     (0)  
+   CO2[18O]-2      1.677e-08   1.175e-08    -7.776    -7.930    -0.155     (0)  
 Ca            2.451e-03
    Ca+2            2.345e-03   1.659e-03    -2.630    -2.780    -0.150     (0)  
-   CaHCO3+         9.930e-05   9.109e-05    -4.003    -4.041    -0.037     (0)  
-   CaCO3           5.459e-06   5.468e-06    -5.263    -5.262     0.001     (0)  
-   CaH[13C]O3+     1.135e-06   1.041e-06    -5.945    -5.982    -0.037     (0)  
-   CaHCO2[18O]+    1.981e-07   1.817e-07    -6.703    -6.741    -0.037     (0)  
-   CaHC[18O]O2+    1.981e-07   1.817e-07    -6.703    -6.741    -0.037     (0)  
-   CaHCO[18O]O+    1.981e-07   1.817e-07    -6.703    -6.741    -0.037     (0)  
-   Ca[13C]O3       6.232e-08   6.243e-08    -7.205    -7.205     0.001     (0)  
-   CaCO2[18O]      3.268e-08   3.273e-08    -7.486    -7.485     0.001     (0)  
-H(0)          1.532e-39
-   H2              7.658e-40   7.671e-40   -39.116   -39.115     0.001     (0)  
-O(0)          1.414e-14
-   O2              7.044e-15   7.056e-15   -14.152   -14.151     0.001     (0)  
-   O[18O]          2.811e-17   2.815e-17   -16.551   -16.550     0.001     (0)  
-[13C](-4)     0.000e+00
-   [13C]H4         0.000e+00   0.000e+00  -124.416  -124.415     0.001     (0)  
-[13C](4)      6.665e-05
-   H[13C]O3-       5.376e-05   4.918e-05    -4.270    -4.308    -0.039     (0)  
-   [13C]O2         1.128e-05   1.130e-05    -4.948    -4.947     0.001     (0)  
-   CaH[13C]O3+     1.135e-06   1.041e-06    -5.945    -5.982    -0.037     (0)  
-   H[13C][18O]O2-   1.073e-07   9.813e-08    -6.970    -7.008    -0.039     (0)  
-   H[13C]O2[18O]-   1.073e-07   9.813e-08    -6.970    -7.008    -0.039     (0)  
-   H[13C]O[18O]O-   1.073e-07   9.813e-08    -6.970    -7.008    -0.039     (0)  
-   Ca[13C]O3       6.232e-08   6.243e-08    -7.205    -7.205     0.001     (0)  
-   [13C]O[18O]     4.692e-08   4.700e-08    -7.329    -7.328     0.001     (0)  
-   [13C]O3-2       3.197e-08   2.240e-08    -7.495    -7.650    -0.155     (0)  
-   CaH[13C]O[18O]O+   2.265e-09   2.078e-09    -8.645    -8.682    -0.037     (0)  
-   CaH[13C][18O]O2+   2.265e-09   2.078e-09    -8.645    -8.682    -0.037     (0)  
-   CaH[13C]O2[18O]+   2.265e-09   2.078e-09    -8.645    -8.682    -0.037     (0)  
-   Ca[13C]O2[18O]   3.730e-10   3.737e-10    -9.428    -9.428     0.001     (0)  
-   H[13C][18O]O[18O]-   2.140e-10   1.958e-10    -9.670    -9.708    -0.039     (0)  
-   H[13C]O[18O]2-   2.140e-10   1.958e-10    -9.670    -9.708    -0.039     (0)  
-   H[13C][18O]2O-   2.140e-10   1.958e-10    -9.670    -9.708    -0.039     (0)  
-   [13C]O2[18O]-2   1.914e-10   1.341e-10    -9.718    -9.873    -0.155     (0)  
-[14C](-4)     0.000e+00
-   [14C]H4         0.000e+00   0.000e+00  -136.238  -136.238     0.001     (0)  
-[14C](4)      1.010e-16
-   H[14C]O3-       8.163e-17   7.468e-17   -16.088   -16.127    -0.039     (0)  
-   [14C]O2         1.698e-17   1.701e-17   -16.770   -16.769     0.001     (0)  
-   CaH[14C]O3+     1.724e-18   1.581e-18   -17.764   -17.801    -0.037     (0)  
-   H[14C][18O]O2-   1.629e-19   1.490e-19   -18.788   -18.827    -0.039     (0)  
-   H[14C]O2[18O]-   1.629e-19   1.490e-19   -18.788   -18.827    -0.039     (0)  
-   H[14C]O[18O]O-   1.629e-19   1.490e-19   -18.788   -18.827    -0.039     (0)  
-   Ca[14C]O3       9.449e-20   9.465e-20   -19.025   -19.024     0.001     (0)  
-   [14C]O[18O]     7.063e-20   7.074e-20   -19.151   -19.150     0.001     (0)  
-   [14C]O3-2       4.847e-20   3.396e-20   -19.314   -19.469    -0.155     (0)  
-   CaH[14C]O[18O]O+   3.439e-21   3.155e-21   -20.464   -20.501    -0.037     (0)  
-   CaH[14C]O2[18O]+   3.439e-21   3.155e-21   -20.464   -20.501    -0.037     (0)  
-   CaH[14C][18O]O2+   3.439e-21   3.155e-21   -20.464   -20.501    -0.037     (0)  
-   Ca[14C]O2[18O]   5.656e-22   5.665e-22   -21.247   -21.247     0.001     (0)  
-   H[14C]O[18O]2-   3.249e-22   2.973e-22   -21.488   -21.527    -0.039     (0)  
-   H[14C][18O]O[18O]-   3.249e-22   2.973e-22   -21.488   -21.527    -0.039     (0)  
-   H[14C][18O]2O-   3.249e-22   2.973e-22   -21.488   -21.527    -0.039     (0)  
-   [14C]O2[18O]-2   2.901e-22   2.033e-22   -21.537   -21.692    -0.155     (0)  
+   CaHCO3+         9.932e-05   9.111e-05    -4.003    -4.040    -0.037     (0)  
+   CaCO3           5.460e-06   5.469e-06    -5.263    -5.262     0.001     (0)  
+   CaH[13C]O3+     1.110e-06   1.018e-06    -5.955    -5.992    -0.037     (0)  
+   CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   Ca[13C]O3       6.095e-08   6.105e-08    -7.215    -7.214     0.001     (0)  
+   CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
+H(0)          1.451e-13
+   H2              7.254e-14   7.266e-14   -13.139   -13.139     0.001     (0)  
+O(0)          0.000e+00
+   O2              0.000e+00   0.000e+00   -66.105   -66.104     0.001     (0)  
+   O[18O]          0.000e+00   0.000e+00   -68.504   -68.503     0.001     (0)  
+[13C](-4)     3.020e-21
+   [13C]H4         3.020e-21   3.025e-21   -20.520   -20.519     0.001     (0)  
+[13C](4)      6.518e-05
+   H[13C]O3-       5.257e-05   4.810e-05    -4.279    -4.318    -0.039     (0)  
+   [13C]O2         1.103e-05   1.105e-05    -4.957    -4.957     0.001     (0)  
+   CaH[13C]O3+     1.110e-06   1.018e-06    -5.955    -5.992    -0.037     (0)  
+   H[13C]O2[18O]-   1.049e-07   9.597e-08    -6.979    -7.018    -0.039     (0)  
+   H[13C]O[18O]O-   1.049e-07   9.597e-08    -6.979    -7.018    -0.039     (0)  
+   H[13C][18O]O2-   1.049e-07   9.597e-08    -6.979    -7.018    -0.039     (0)  
+   Ca[13C]O3       6.095e-08   6.105e-08    -7.215    -7.214     0.001     (0)  
+   [13C]O[18O]     4.589e-08   4.596e-08    -7.338    -7.338     0.001     (0)  
+   [13C]O3-2       3.127e-08   2.190e-08    -7.505    -7.659    -0.155     (0)  
+   CaH[13C]O2[18O]+   2.215e-09   2.032e-09    -8.655    -8.692    -0.037     (0)  
+   CaH[13C]O[18O]O+   2.215e-09   2.032e-09    -8.655    -8.692    -0.037     (0)  
+   CaH[13C][18O]O2+   2.215e-09   2.032e-09    -8.655    -8.692    -0.037     (0)  
+   Ca[13C]O2[18O]   3.648e-10   3.654e-10    -9.438    -9.437     0.001     (0)  
+   H[13C]O[18O]2-   2.093e-10   1.915e-10    -9.679    -9.718    -0.039     (0)  
+   H[13C][18O]2O-   2.093e-10   1.915e-10    -9.679    -9.718    -0.039     (0)  
+   H[13C][18O]O[18O]-   2.093e-10   1.915e-10    -9.679    -9.718    -0.039     (0)  
+   [13C]O2[18O]-2   1.871e-10   1.311e-10    -9.728    -9.882    -0.155     (0)  
+[14C](-4)     4.611e-33
+   [14C]H4         4.611e-33   4.619e-33   -32.336   -32.335     0.001     (0)  
+[14C](4)      1.002e-16
+   H[14C]O3-       8.097e-17   7.408e-17   -16.092   -16.130    -0.039     (0)  
+   [14C]O2         1.685e-17   1.688e-17   -16.773   -16.773     0.001     (0)  
+   CaH[14C]O3+     1.710e-18   1.569e-18   -17.767   -17.805    -0.037     (0)  
+   H[14C]O2[18O]-   1.616e-19   1.478e-19   -18.792   -18.830    -0.039     (0)  
+   H[14C]O[18O]O-   1.616e-19   1.478e-19   -18.792   -18.830    -0.039     (0)  
+   H[14C][18O]O2-   1.616e-19   1.478e-19   -18.792   -18.830    -0.039     (0)  
+   Ca[14C]O3       9.374e-20   9.389e-20   -19.028   -19.027     0.001     (0)  
+   [14C]O[18O]     7.006e-20   7.018e-20   -19.155   -19.154     0.001     (0)  
+   [14C]O3-2       4.808e-20   3.369e-20   -19.318   -19.473    -0.155     (0)  
+   CaH[14C]O2[18O]+   3.412e-21   3.129e-21   -20.467   -20.505    -0.037     (0)  
+   CaH[14C]O[18O]O+   3.412e-21   3.129e-21   -20.467   -20.505    -0.037     (0)  
+   CaH[14C][18O]O2+   3.412e-21   3.129e-21   -20.467   -20.505    -0.037     (0)  
+   Ca[14C]O2[18O]   5.611e-22   5.620e-22   -21.251   -21.250     0.001     (0)  
+   H[14C]O[18O]2-   3.223e-22   2.949e-22   -21.492   -21.530    -0.039     (0)  
+   H[14C][18O]2O-   3.223e-22   2.949e-22   -21.492   -21.530    -0.039     (0)  
+   H[14C][18O]O[18O]-   3.223e-22   2.949e-22   -21.492   -21.530    -0.039     (0)  
+   [14C]O2[18O]-2   2.878e-22   2.016e-22   -21.541   -21.695    -0.155     (0)  
 [18O](-2)     1.109e-01
    H2[18O]         1.108e-01   1.991e-03    -0.955    -2.701    -1.746     (0)  
-   HCO[18O]O-      9.382e-06   8.583e-06    -5.028    -5.066    -0.039     (0)  
-   HCO2[18O]-      9.382e-06   8.583e-06    -5.028    -5.066    -0.039     (0)  
-   HC[18O]O2-      9.382e-06   8.583e-06    -5.028    -5.066    -0.039     (0)  
-   CO[18O]         4.140e-06   4.147e-06    -5.383    -5.382     0.001     (0)  
-   CaHCO2[18O]+    1.981e-07   1.817e-07    -6.703    -6.741    -0.037     (0)  
-   CaHCO[18O]O+    1.981e-07   1.817e-07    -6.703    -6.741    -0.037     (0)  
-   CaHC[18O]O2+    1.981e-07   1.817e-07    -6.703    -6.741    -0.037     (0)  
-[18O](0)      2.816e-17
-   O[18O]          2.811e-17   2.815e-17   -16.551   -16.550     0.001     (0)  
-   [18O]2          2.804e-20   2.809e-20   -19.552   -19.551     0.001     (0)  
+   HCO2[18O]-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
+   HCO[18O]O-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
+   HC[18O]O2-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
+   CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
+   CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+[18O](0)      0.000e+00
+   O[18O]          0.000e+00   0.000e+00   -68.504   -68.503     0.001     (0)  
+   [18O]2          0.000e+00   0.000e+00   -71.505   -71.504     0.001     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
-  [13C][18O]2(g)   -8.84    -10.35   -1.50  [13C][18O]2
-  [13C]H4(g)     -121.56   -124.42   -2.86  [13C]H4
-  [13C]O2(g)       -3.48     -4.95   -1.47  [13C]O2
-  [13C]O[18O](g)   -5.86     -7.65   -1.79  [13C]O[18O]
+  [13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
+  [13C]H4(g)      -17.66    -20.52   -2.86  [13C]H4
+  [13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
+  [13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
   [14C][18O]2(g)  -20.67    -22.17   -1.50  [14C][18O]2
-  [14C]H4(g)     -133.38   -136.24   -2.86  [14C]H4
+  [14C]H4(g)      -29.48    -32.34   -2.86  [14C]H4
   [14C]O2(g)      -15.30    -16.77   -1.47  [14C]O2
-  [14C]O[18O](g)  -17.68    -19.47   -1.79  [14C]O[18O]
-  [18O]2(g)       -17.26    -19.55   -2.29  [18O]2
+  [14C]O[18O](g)  -17.69    -19.47   -1.79  [14C]O[18O]
+  [18O]2(g)       -69.21    -71.50   -2.29  [18O]2
   C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
-  Ca[13C][18O]3(s) -10.01     -1.85    8.16  Ca[13C][18O]3
-  Ca[13C]O2[18O](s)  -4.16      3.55    7.71  Ca[13C]O2[18O]
-  Ca[13C]O3(s)     -1.95      6.25    8.20  Ca[13C]O3
-  Ca[13C]O[18O]2(s)  -6.85      0.85    7.69  Ca[13C]O[18O]2
-  Ca[14C][18O]3(s) -21.83    -13.67    8.15  Ca[14C][18O]3
-  Ca[14C]O2[18O](s) -15.98     -8.27    7.70  Ca[14C]O2[18O]
-  Ca[14C]O3(s)    -13.77     -5.57    8.19  Ca[14C]O3
-  Ca[14C]O[18O]2(s) -18.66    -10.97    7.69  Ca[14C]O[18O]2
+  Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
+  Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
+  Ca[13C]O3(s)     -1.96      6.24    8.20  Ca[13C]O3
+  Ca[13C]O[18O]2(s)  -6.86      0.84    7.69  Ca[13C]O[18O]2
+  Ca[14C][18O]3(s) -21.83    -13.68    8.15  Ca[14C][18O]3
+  Ca[14C]O2[18O](s) -15.98     -8.28    7.70  Ca[14C]O2[18O]
+  Ca[14C]O3(s)    -13.77     -5.58    8.19  Ca[14C]O3
+  Ca[14C]O[18O]2(s) -18.67    -10.98    7.69  Ca[14C]O[18O]2
   CaC[18O]3(s)     -8.07      0.09    8.16  CaC[18O]3
   CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
   CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
   Calcite          -0.01     -8.49   -8.48  CaCO3
-  CH4(g)         -119.61   -122.47   -2.86  CH4
+  CH4(g)          -15.70    -18.56   -2.86  CH4
   CO2(g)           -1.53     -3.00   -1.47  CO2
   CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-  H2(g)           -35.97    -39.12   -3.15  H2
+  H2(g)            -9.99    -13.14   -3.15  H2
   H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
   H2O(g)           -1.51     -0.00    1.51  H2O
-  O2(g)           -11.26    -14.15   -2.89  O2
-  O[18O](g)       -13.96    -16.85   -2.89  O[18O]
+  O2(g)           -63.21    -66.10   -2.89  O2
+  O[18O](g)       -65.91    -68.80   -2.89  O[18O]
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -14238,39 +14149,39 @@ Calcite                                     5.00e-04
                           CaCO2[18O](s)     3.03e-06     3.03e-06     6.05e-03
                           CaCO[18O]2(s)     6.21e-09     6.21e-09     1.24e-05
                            CaC[18O]3(s)     4.25e-12     4.25e-12     8.50e-09
-                           Ca[13C]O3(s)     5.62e-06     5.62e-06     1.12e-02
-                      Ca[13C]O2[18O](s)     3.46e-08     3.46e-08     6.92e-05
-                      Ca[13C]O[18O]2(s)     7.10e-11     7.10e-11     1.42e-07
-                       Ca[13C][18O]3(s)     4.86e-14     4.86e-14     9.72e-11
-                           Ca[14C]O3(s)     7.89e-18     7.89e-18     1.58e-14
-                      Ca[14C]O2[18O](s)     4.86e-20     4.86e-20     9.71e-17
-                      Ca[14C]O[18O]2(s)     9.97e-23     9.97e-23     1.99e-19
-                       Ca[14C][18O]3(s)     1.01e-27     1.01e-29     2.02e-24
+                           Ca[13C]O3(s)     5.50e-06     5.50e-06     1.10e-02
+                      Ca[13C]O2[18O](s)     3.39e-08     3.39e-08     6.78e-05
+                      Ca[13C]O[18O]2(s)     6.96e-11     6.96e-11     1.39e-07
+                       Ca[13C][18O]3(s)     4.76e-14     4.76e-14     9.52e-11
+                           Ca[14C]O3(s)     7.82e-18     7.82e-18     1.56e-14
+                      Ca[14C]O2[18O](s)     4.82e-20     4.82e-20     9.64e-17
+                      Ca[14C]O[18O]2(s)     9.89e-23     9.89e-23     1.98e-19
+                       Ca[14C][18O]3(s)     6.77e-26     6.67e-26     1.35e-22
 
 --------------------------------Isotope Ratios---------------------------------
 
             Isotope Ratio	       Ratio	    Input Units
 
-     R(18O)              	 1.99520e-03	        -4.9895  permil    
-     R(13C)              	 1.13963e-02	         19.324  permil    
-     R(14C)              	 1.59442e-14	         1.3559  pmc       
-     R(18O) H2O(l)       	 1.99519e-03	         -4.991  permil    
+     R(18O)              	 1.99520e-03	        -4.9891  permil    
+     R(13C)              	 1.11615e-02	        -1.6729  permil    
+     R(14C)              	 1.58128e-14	         1.3448  pmc       
+     R(18O) H2O(l)       	 1.99519e-03	        -4.9907  permil    
      R(18O) OH-          	 1.92123e-03	        -41.878  permil    
      R(18O) H3O+         	 2.04133e-03	         18.017  permil    
-     R(13C) CO2(aq)      	 1.13147e-02	          12.03  permil    
-     R(14C) CO2(aq)      	 1.57167e-14	         1.3366  pmc       
+     R(13C) CO2(aq)      	 1.10816e-02	        -8.8175  permil    
+     R(14C) CO2(aq)      	 1.55871e-14	         1.3256  pmc       
      R(18O) CO2(aq)      	 2.07916e-03	         36.883  permil    
-     R(18O) HCO3-        	 1.99519e-03	         -4.991  permil    
-     R(13C) HCO3-        	 1.14131e-02	         20.834  permil    
-     R(14C) HCO3-        	 1.59913e-14	         1.3599  pmc       
-     R(18O) CO3-2        	 1.99519e-03	         -4.991  permil    
-     R(13C) CO3-2        	 1.13968e-02	         19.369  permil    
-     R(14C) CO3-2        	 1.59455e-14	          1.356  pmc       
-     R(13C) CH4(aq)      	 1.13147e-02	          12.03  permil    
-     R(14C) CH4(aq)      	 1.57167e-14	         1.3366  pmc       
-     R(18O) Calcite      	 2.05263e-03	         23.655  permil    
-     R(13C) Calcite      	 1.14357e-02	         22.856  permil    
-     R(14C) Calcite      	 1.60547e-14	         1.3653  pmc       
+     R(18O) HCO3-        	 1.99519e-03	        -4.9907  permil    
+     R(13C) HCO3-        	 1.11780e-02	       -0.19438  permil    
+     R(14C) HCO3-        	 1.58595e-14	         1.3487  pmc       
+     R(18O) CO3-2        	 1.99519e-03	        -4.9907  permil    
+     R(13C) CO3-2        	 1.11620e-02	        -1.6292  permil    
+     R(14C) CO3-2        	 1.58140e-14	         1.3449  pmc       
+     R(13C) CH4(aq)      	 1.10816e-02	        -8.8175  permil    
+     R(14C) CH4(aq)      	 1.55871e-14	         1.3256  pmc       
+     R(18O) Calcite      	 2.05263e-03	         23.656  permil    
+     R(13C) Calcite      	 1.12002e-02	         1.7859  permil    
+     R(14C) Calcite      	 1.59224e-14	         1.3541  pmc       
 
 --------------------------------Isotope Alphas---------------------------------
 
@@ -14284,11 +14195,11 @@ Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
 Alpha 18O HCO3-/H2O(l)                            1   -1.9984e-12             0
 Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
 Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1   -1.6398e-09             0
+Alpha 18O CO3-2/H2O(l)                            1   -1.5483e-09             0
 Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
 Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
-Alpha 13C CH4(aq)/CO2(aq)                         1   -6.3283e-12             0
-Alpha 14C CH4(aq)/CO2(aq)                         1   -1.0436e-11             0
+Alpha 13C CH4(aq)/CO2(aq)                         1    1.7764e-12             0
+Alpha 14C CH4(aq)/CO2(aq)                         1    3.7748e-12             0
 Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
 Alpha 13C Calcite/CO2(aq)                    1.0107        10.641        10.641
 Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
@@ -14297,158 +14208,158 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 
 	Elements           Molality       Moles
 
-	C                 5.838e-03   5.821e-03
+	C                 5.840e-03   5.823e-03
 	Ca                2.451e-03   2.444e-03
-	[13C]             6.654e-05   6.634e-05
-	[14C]             9.309e-17   9.282e-17
+	[13C]             6.518e-05   6.499e-05
+	[14C]             9.234e-17   9.207e-17
 	[18O]             1.109e-01   1.106e-01
 
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.989      Charge balance
-                                       pe  =  -1.616      Adjusted to redox equilibrium
+                                       pe  =  -2.040      Adjusted to redox equilibrium
                         Activity of water  =   0.998
                  Ionic strength (mol/kgw)  =   7.138e-03
                        Mass of water (kg)  =   9.971e-01
                  Total alkalinity (eq/kg)  =   4.902e-03
-                       Total CO2 (mol/kg)  =   5.838e-03
-                         Temperature (�C)  =  25.00
-                  Electrical balance (eq)  =   3.451e-13
+                       Total CO2 (mol/kg)  =   5.840e-03
+                         Temperature (°C)  =  25.00
+                  Electrical balance (eq)  =   3.317e-13
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
-                               Iterations  =  78
+                               Iterations  =  99
                                   Total H  = 1.110126e+02
                                   Total O  = 5.540996e+01
 
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm�/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
    H3O+            1.111e-07   1.027e-07    -6.954    -6.989    -0.034      0.00
    OH-             1.063e-07   9.713e-08    -6.973    -7.013    -0.039     (0)  
    H2O             5.556e+01   9.980e-01     1.745    -0.001     0.000     18.07
-C(-4)         2.626e-22
-   CH4             2.626e-22   2.631e-22   -21.581   -21.580     0.001     (0)  
-C(4)          5.838e-03
-   HCO3-           4.702e-03   4.302e-03    -2.328    -2.366    -0.039     (0)  
-   CO2             9.956e-04   9.972e-04    -3.002    -3.001     0.001     (0)  
-   CaHCO3+         9.930e-05   9.109e-05    -4.003    -4.041    -0.037     (0)  
-   HCO2[18O]-      9.382e-06   8.583e-06    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-      9.382e-06   8.583e-06    -5.028    -5.066    -0.039     (0)  
-   HC[18O]O2-      9.382e-06   8.583e-06    -5.028    -5.066    -0.039     (0)  
-   CaCO3           5.459e-06   5.468e-06    -5.263    -5.262     0.001     (0)  
-   CO[18O]         4.140e-06   4.147e-06    -5.383    -5.382     0.001     (0)  
-   CO3-2           2.800e-06   1.962e-06    -5.553    -5.707    -0.155     (0)  
-   CaHCO2[18O]+    1.981e-07   1.817e-07    -6.703    -6.741    -0.037     (0)  
-   CaHC[18O]O2+    1.981e-07   1.817e-07    -6.703    -6.741    -0.037     (0)  
-   CaHCO[18O]O+    1.981e-07   1.817e-07    -6.703    -6.741    -0.037     (0)  
-   CaCO2[18O]      3.268e-08   3.273e-08    -7.486    -7.485     0.001     (0)  
-   HC[18O]2O-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
+C(-4)         6.455e-19
+   CH4             6.455e-19   6.466e-19   -18.190   -18.189     0.001     (0)  
+C(4)          5.840e-03
+   HCO3-           4.703e-03   4.303e-03    -2.328    -2.366    -0.039     (0)  
+   CO2             9.958e-04   9.974e-04    -3.002    -3.001     0.001     (0)  
+   CaHCO3+         9.932e-05   9.111e-05    -4.003    -4.040    -0.037     (0)  
+   HCO2[18O]-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
+   HCO[18O]O-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
+   HC[18O]O2-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
+   CaCO3           5.460e-06   5.469e-06    -5.263    -5.262     0.001     (0)  
+   CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
+   CO3-2           2.801e-06   1.962e-06    -5.553    -5.707    -0.155     (0)  
+   CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
    HCO[18O]2-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
+   HC[18O]2O-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
-   CO2[18O]-2      1.676e-08   1.174e-08    -7.776    -7.930    -0.155     (0)  
+   CO2[18O]-2      1.677e-08   1.175e-08    -7.776    -7.930    -0.155     (0)  
 Ca            2.451e-03
    Ca+2            2.345e-03   1.659e-03    -2.630    -2.780    -0.150     (0)  
-   CaHCO3+         9.930e-05   9.109e-05    -4.003    -4.041    -0.037     (0)  
-   CaCO3           5.459e-06   5.468e-06    -5.263    -5.262     0.001     (0)  
-   CaH[13C]O3+     1.133e-06   1.040e-06    -5.946    -5.983    -0.037     (0)  
-   CaHCO2[18O]+    1.981e-07   1.817e-07    -6.703    -6.741    -0.037     (0)  
-   CaHC[18O]O2+    1.981e-07   1.817e-07    -6.703    -6.741    -0.037     (0)  
-   CaHCO[18O]O+    1.981e-07   1.817e-07    -6.703    -6.741    -0.037     (0)  
-   Ca[13C]O3       6.222e-08   6.232e-08    -7.206    -7.205     0.001     (0)  
-   CaCO2[18O]      3.268e-08   3.273e-08    -7.486    -7.485     0.001     (0)  
-H(0)          2.556e-14
-   H2              1.278e-14   1.280e-14   -13.893   -13.893     0.001     (0)  
+   CaHCO3+         9.932e-05   9.111e-05    -4.003    -4.040    -0.037     (0)  
+   CaCO3           5.460e-06   5.469e-06    -5.263    -5.262     0.001     (0)  
+   CaH[13C]O3+     1.110e-06   1.018e-06    -5.955    -5.992    -0.037     (0)  
+   CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   Ca[13C]O3       6.095e-08   6.105e-08    -7.215    -7.214     0.001     (0)  
+   CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
+H(0)          1.800e-13
+   H2              8.999e-14   9.014e-14   -13.046   -13.045     0.001     (0)  
 O(0)          0.000e+00
-   O2              0.000e+00   0.000e+00   -64.597   -64.596     0.001     (0)  
-   O[18O]          0.000e+00   0.000e+00   -66.996   -66.995     0.001     (0)  
-[13C](-4)     2.972e-24
-   [13C]H4         2.972e-24   2.977e-24   -23.527   -23.526     0.001     (0)  
-[13C](4)      6.654e-05
-   H[13C]O3-       5.367e-05   4.910e-05    -4.270    -4.309    -0.039     (0)  
-   [13C]O2         1.126e-05   1.128e-05    -4.948    -4.948     0.001     (0)  
-   CaH[13C]O3+     1.133e-06   1.040e-06    -5.946    -5.983    -0.037     (0)  
-   H[13C]O2[18O]-   1.071e-07   9.796e-08    -6.970    -7.009    -0.039     (0)  
-   H[13C]O[18O]O-   1.071e-07   9.796e-08    -6.970    -7.009    -0.039     (0)  
-   H[13C][18O]O2-   1.071e-07   9.796e-08    -6.970    -7.009    -0.039     (0)  
-   Ca[13C]O3       6.222e-08   6.232e-08    -7.206    -7.205     0.001     (0)  
-   [13C]O[18O]     4.684e-08   4.692e-08    -7.329    -7.329     0.001     (0)  
-   [13C]O3-2       3.192e-08   2.236e-08    -7.496    -7.651    -0.155     (0)  
-   CaH[13C][18O]O2+   2.261e-09   2.074e-09    -8.646    -8.683    -0.037     (0)  
-   CaH[13C]O2[18O]+   2.261e-09   2.074e-09    -8.646    -8.683    -0.037     (0)  
-   CaH[13C]O[18O]O+   2.261e-09   2.074e-09    -8.646    -8.683    -0.037     (0)  
-   Ca[13C]O2[18O]   3.724e-10   3.730e-10    -9.429    -9.428     0.001     (0)  
-   H[13C][18O]O[18O]-   2.136e-10   1.955e-10    -9.670    -9.709    -0.039     (0)  
-   H[13C]O[18O]2-   2.136e-10   1.955e-10    -9.670    -9.709    -0.039     (0)  
-   H[13C][18O]2O-   2.136e-10   1.955e-10    -9.670    -9.709    -0.039     (0)  
-   [13C]O2[18O]-2   1.910e-10   1.338e-10    -9.719    -9.873    -0.155     (0)  
-[14C](-4)     4.128e-36
-   [14C]H4         4.128e-36   4.135e-36   -35.384   -35.384     0.001     (0)  
-[14C](4)      9.309e-17
-   H[14C]O3-       7.520e-17   6.880e-17   -16.124   -16.162    -0.039     (0)  
-   [14C]O2         1.565e-17   1.567e-17   -16.806   -16.805     0.001     (0)  
-   CaH[14C]O3+     1.588e-18   1.457e-18   -17.799   -17.837    -0.037     (0)  
-   H[14C][18O]O2-   1.500e-19   1.373e-19   -18.824   -18.862    -0.039     (0)  
-   H[14C]O2[18O]-   1.500e-19   1.373e-19   -18.824   -18.862    -0.039     (0)  
-   H[14C]O[18O]O-   1.500e-19   1.373e-19   -18.824   -18.862    -0.039     (0)  
-   Ca[14C]O3       8.705e-20   8.719e-20   -19.060   -19.060     0.001     (0)  
-   [14C]O[18O]     6.506e-20   6.517e-20   -19.187   -19.186     0.001     (0)  
-   [14C]O3-2       4.466e-20   3.128e-20   -19.350   -19.505    -0.155     (0)  
-   CaH[14C]O[18O]O+   3.168e-21   2.906e-21   -20.499   -20.537    -0.037     (0)  
-   CaH[14C]O2[18O]+   3.168e-21   2.906e-21   -20.499   -20.537    -0.037     (0)  
-   CaH[14C][18O]O2+   3.168e-21   2.906e-21   -20.499   -20.537    -0.037     (0)  
-   Ca[14C]O2[18O]   5.210e-22   5.219e-22   -21.283   -21.282     0.001     (0)  
-   H[14C][18O]O[18O]-   2.993e-22   2.739e-22   -21.524   -21.562    -0.039     (0)  
-   H[14C][18O]2O-   2.993e-22   2.739e-22   -21.524   -21.562    -0.039     (0)  
-   H[14C]O[18O]2-   2.993e-22   2.739e-22   -21.524   -21.562    -0.039     (0)  
-   [14C]O2[18O]-2   2.673e-22   1.872e-22   -21.573   -21.728    -0.155     (0)  
+   O2              0.000e+00   0.000e+00   -66.292   -66.292     0.001     (0)  
+   O[18O]          0.000e+00   0.000e+00   -68.691   -68.691     0.001     (0)  
+[13C](-4)     7.154e-21
+   [13C]H4         7.154e-21   7.165e-21   -20.145   -20.145     0.001     (0)  
+[13C](4)      6.518e-05
+   H[13C]O3-       5.258e-05   4.810e-05    -4.279    -4.318    -0.039     (0)  
+   [13C]O2         1.103e-05   1.105e-05    -4.957    -4.957     0.001     (0)  
+   CaH[13C]O3+     1.110e-06   1.018e-06    -5.955    -5.992    -0.037     (0)  
+   H[13C]O2[18O]-   1.049e-07   9.597e-08    -6.979    -7.018    -0.039     (0)  
+   H[13C]O[18O]O-   1.049e-07   9.597e-08    -6.979    -7.018    -0.039     (0)  
+   H[13C][18O]O2-   1.049e-07   9.597e-08    -6.979    -7.018    -0.039     (0)  
+   Ca[13C]O3       6.095e-08   6.105e-08    -7.215    -7.214     0.001     (0)  
+   [13C]O[18O]     4.589e-08   4.596e-08    -7.338    -7.338     0.001     (0)  
+   [13C]O3-2       3.127e-08   2.190e-08    -7.505    -7.659    -0.155     (0)  
+   CaH[13C]O2[18O]+   2.215e-09   2.032e-09    -8.655    -8.692    -0.037     (0)  
+   CaH[13C]O[18O]O+   2.215e-09   2.032e-09    -8.655    -8.692    -0.037     (0)  
+   CaH[13C][18O]O2+   2.215e-09   2.032e-09    -8.655    -8.692    -0.037     (0)  
+   Ca[13C]O2[18O]   3.648e-10   3.654e-10    -9.438    -9.437     0.001     (0)  
+   H[13C]O[18O]2-   2.093e-10   1.915e-10    -9.679    -9.718    -0.039     (0)  
+   H[13C][18O]2O-   2.093e-10   1.915e-10    -9.679    -9.718    -0.039     (0)  
+   H[13C][18O]O[18O]-   2.093e-10   1.915e-10    -9.679    -9.718    -0.039     (0)  
+   [13C]O2[18O]-2   1.871e-10   1.311e-10    -9.728    -9.882    -0.155     (0)  
+[14C](-4)     1.006e-32
+   [14C]H4         1.006e-32   1.008e-32   -31.997   -31.997     0.001     (0)  
+[14C](4)      9.234e-17
+   H[14C]O3-       7.459e-17   6.824e-17   -16.127   -16.166    -0.039     (0)  
+   [14C]O2         1.552e-17   1.555e-17   -16.809   -16.808     0.001     (0)  
+   CaH[14C]O3+     1.575e-18   1.445e-18   -17.803   -17.840    -0.037     (0)  
+   H[14C]O2[18O]-   1.488e-19   1.362e-19   -18.827   -18.866    -0.039     (0)  
+   H[14C]O[18O]O-   1.488e-19   1.362e-19   -18.827   -18.866    -0.039     (0)  
+   H[14C][18O]O2-   1.488e-19   1.362e-19   -18.827   -18.866    -0.039     (0)  
+   Ca[14C]O3       8.635e-20   8.649e-20   -19.064   -19.063     0.001     (0)  
+   [14C]O[18O]     6.454e-20   6.465e-20   -19.190   -19.189     0.001     (0)  
+   [14C]O3-2       4.430e-20   3.103e-20   -19.354   -19.508    -0.155     (0)  
+   CaH[14C]O2[18O]+   3.143e-21   2.883e-21   -20.503   -20.540    -0.037     (0)  
+   CaH[14C]O[18O]O+   3.143e-21   2.883e-21   -20.503   -20.540    -0.037     (0)  
+   CaH[14C][18O]O2+   3.143e-21   2.883e-21   -20.503   -20.540    -0.037     (0)  
+   Ca[14C]O2[18O]   5.169e-22   5.177e-22   -21.287   -21.286     0.001     (0)  
+   H[14C]O[18O]2-   2.969e-22   2.717e-22   -21.527   -21.566    -0.039     (0)  
+   H[14C][18O]2O-   2.969e-22   2.717e-22   -21.527   -21.566    -0.039     (0)  
+   H[14C][18O]O[18O]-   2.969e-22   2.717e-22   -21.527   -21.566    -0.039     (0)  
+   [14C]O2[18O]-2   2.651e-22   1.857e-22   -21.577   -21.731    -0.155     (0)  
 [18O](-2)     1.109e-01
    H2[18O]         1.108e-01   1.991e-03    -0.955    -2.701    -1.746     (0)  
-   HCO[18O]O-      9.382e-06   8.583e-06    -5.028    -5.066    -0.039     (0)  
-   HCO2[18O]-      9.382e-06   8.583e-06    -5.028    -5.066    -0.039     (0)  
-   HC[18O]O2-      9.382e-06   8.583e-06    -5.028    -5.066    -0.039     (0)  
-   CO[18O]         4.140e-06   4.147e-06    -5.383    -5.382     0.001     (0)  
-   CaHCO2[18O]+    1.981e-07   1.817e-07    -6.703    -6.741    -0.037     (0)  
-   CaHC[18O]O2+    1.981e-07   1.817e-07    -6.703    -6.741    -0.037     (0)  
-   CaHCO[18O]O+    1.981e-07   1.817e-07    -6.703    -6.741    -0.037     (0)  
+   HCO2[18O]-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
+   HCO[18O]O-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
+   HC[18O]O2-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
+   CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
+   CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
 [18O](0)      0.000e+00
-   O[18O]          0.000e+00   0.000e+00   -66.996   -66.995     0.001     (0)  
-   [18O]2          0.000e+00   0.000e+00   -69.997   -69.996     0.001     (0)  
+   O[18O]          0.000e+00   0.000e+00   -68.691   -68.691     0.001     (0)  
+   [18O]2          0.000e+00   0.000e+00   -71.692   -71.692     0.001     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
-  [13C][18O]2(g)   -8.84    -10.35   -1.50  [13C][18O]2
-  [13C]H4(g)      -20.67    -23.53   -2.86  [13C]H4
-  [13C]O2(g)       -3.48     -4.95   -1.47  [13C]O2
-  [13C]O[18O](g)   -5.86     -7.65   -1.79  [13C]O[18O]
-  [14C][18O]2(g)  -20.70    -22.20   -1.50  [14C][18O]2
-  [14C]H4(g)      -32.52    -35.38   -2.86  [14C]H4
-  [14C]O2(g)      -15.34    -16.80   -1.47  [14C]O2
-  [14C]O[18O](g)  -17.72    -19.50   -1.79  [14C]O[18O]
-  [18O]2(g)       -67.71    -70.00   -2.29  [18O]2
+  [13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
+  [13C]H4(g)      -17.28    -20.14   -2.86  [13C]H4
+  [13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
+  [13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
+  [14C][18O]2(g)  -20.70    -22.21   -1.50  [14C][18O]2
+  [14C]H4(g)      -29.14    -32.00   -2.86  [14C]H4
+  [14C]O2(g)      -15.34    -16.81   -1.47  [14C]O2
+  [14C]O[18O](g)  -17.72    -19.51   -1.79  [14C]O[18O]
+  [18O]2(g)       -69.40    -71.69   -2.29  [18O]2
   C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
-  Ca[13C][18O]3(s) -10.01     -1.85    8.16  Ca[13C][18O]3
-  Ca[13C]O2[18O](s)  -4.16      3.55    7.71  Ca[13C]O2[18O]
-  Ca[13C]O3(s)     -1.95      6.25    8.20  Ca[13C]O3
-  Ca[13C]O[18O]2(s)  -6.85      0.85    7.69  Ca[13C]O[18O]2
+  Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
+  Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
+  Ca[13C]O3(s)     -1.96      6.24    8.20  Ca[13C]O3
+  Ca[13C]O[18O]2(s)  -6.86      0.84    7.69  Ca[13C]O[18O]2
   Ca[14C][18O]3(s) -21.87    -13.71    8.15  Ca[14C][18O]3
-  Ca[14C]O2[18O](s) -16.01     -8.31    7.70  Ca[14C]O2[18O]
-  Ca[14C]O3(s)    -13.80     -5.61    8.19  Ca[14C]O3
+  Ca[14C]O2[18O](s) -16.02     -8.31    7.70  Ca[14C]O2[18O]
+  Ca[14C]O3(s)    -13.81     -5.61    8.19  Ca[14C]O3
   Ca[14C]O[18O]2(s) -18.70    -11.01    7.69  Ca[14C]O[18O]2
   CaC[18O]3(s)     -8.07      0.09    8.16  CaC[18O]3
   CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
   CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
   Calcite          -0.01     -8.49   -8.48  CaCO3
-  CH4(g)          -18.72    -21.58   -2.86  CH4
+  CH4(g)          -15.33    -18.19   -2.86  CH4
   CO2(g)           -1.53     -3.00   -1.47  CO2
   CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-  H2(g)           -10.74    -13.89   -3.15  H2
+  H2(g)            -9.90    -13.05   -3.15  H2
   H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
   H2O(g)           -1.51     -0.00    1.51  H2O
-  O2(g)           -61.70    -64.60   -2.89  O2
-  O[18O](g)       -64.40    -67.30   -2.89  O[18O]
+  O2(g)           -63.40    -66.29   -2.89  O2
+  O[18O](g)       -66.10    -68.99   -2.89  O[18O]
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -14472,12 +14383,6 @@ Beginning of batch-reaction calculations.
 
 Reaction step 1.
 
-WARNING: Maximum iterations exceeded, 100
-
-WARNING: Numerical method failed with this set of convergence parameters.
-
-WARNING: Trying reduced tolerance 1e-16 ...
-
 Using solution 1.	Solution after simulation 58.
 Using solid solution assemblage 1.	With [14C]
 Using reaction 1.	
@@ -14520,39 +14425,39 @@ Calcite                                     5.00e-04
                           CaCO2[18O](s)     3.03e-06     3.03e-06     6.05e-03
                           CaCO[18O]2(s)     6.21e-09     6.21e-09     1.24e-05
                            CaC[18O]3(s)     4.25e-12     4.25e-12     8.50e-09
-                           Ca[13C]O3(s)     5.61e-06     5.61e-06     1.12e-02
-                      Ca[13C]O2[18O](s)     3.45e-08     3.45e-08     6.91e-05
-                      Ca[13C]O[18O]2(s)     7.09e-11     7.09e-11     1.42e-07
-                       Ca[13C][18O]3(s)     4.85e-14     4.85e-14     9.70e-11
-                           Ca[14C]O3(s)     7.27e-18     7.27e-18     1.45e-14
-                      Ca[14C]O2[18O](s)     4.47e-20     4.47e-20     8.95e-17
-                      Ca[14C]O[18O]2(s)     9.18e-23     9.18e-23     1.84e-19
-                       Ca[14C][18O]3(s)     1.00e-27     0.00e+00     2.00e-24
+                           Ca[13C]O3(s)     5.50e-06     5.50e-06     1.10e-02
+                      Ca[13C]O2[18O](s)     3.39e-08     3.39e-08     6.78e-05
+                      Ca[13C]O[18O]2(s)     6.96e-11     6.96e-11     1.39e-07
+                       Ca[13C][18O]3(s)     4.76e-14     4.76e-14     9.52e-11
+                           Ca[14C]O3(s)     7.21e-18     7.21e-18     1.44e-14
+                      Ca[14C]O2[18O](s)     4.44e-20     4.44e-20     8.88e-17
+                      Ca[14C]O[18O]2(s)     9.11e-23     9.11e-23     1.82e-19
+                       Ca[14C][18O]3(s)     6.23e-26     6.13e-26     1.25e-22
 
 --------------------------------Isotope Ratios---------------------------------
 
             Isotope Ratio	       Ratio	    Input Units
 
-     R(18O)              	 1.99520e-03	        -4.9893  permil    
-     R(13C)              	 1.13781e-02	         17.698  permil    
-     R(14C)              	 1.46880e-14	         1.2491  pmc       
-     R(18O) H2O(l)       	 1.99519e-03	        -4.9909  permil    
+     R(18O)              	 1.99520e-03	         -4.989  permil    
+     R(13C)              	 1.11617e-02	        -1.6506  permil    
+     R(14C)              	 1.45672e-14	         1.2388  pmc       
+     R(18O) H2O(l)       	 1.99519e-03	        -4.9905  permil    
      R(18O) OH-          	 1.92123e-03	        -41.878  permil    
      R(18O) H3O+         	 2.04133e-03	         18.017  permil    
-     R(13C) CO2(aq)      	 1.12966e-02	         10.415  permil    
-     R(14C) CO2(aq)      	 1.44784e-14	         1.2313  pmc       
+     R(13C) CO2(aq)      	 1.10819e-02	        -8.7953  permil    
+     R(14C) CO2(aq)      	 1.43593e-14	         1.2211  pmc       
      R(18O) CO2(aq)      	 2.07916e-03	         36.883  permil    
-     R(18O) HCO3-        	 1.99519e-03	        -4.9909  permil    
-     R(13C) HCO3-        	 1.13949e-02	         19.205  permil    
-     R(14C) HCO3-        	 1.47314e-14	         1.2528  pmc       
-     R(18O) CO3-2        	 1.99519e-03	        -4.9909  permil    
-     R(13C) CO3-2        	 1.13786e-02	         17.742  permil    
-     R(14C) CO3-2        	 1.46891e-14	         1.2492  pmc       
-     R(13C) CH4(aq)      	 1.12966e-02	         10.415  permil    
-     R(14C) CH4(aq)      	 1.44784e-14	         1.2313  pmc       
+     R(18O) HCO3-        	 1.99519e-03	        -4.9905  permil    
+     R(13C) HCO3-        	 1.11783e-02	       -0.17197  permil    
+     R(14C) HCO3-        	 1.46102e-14	         1.2425  pmc       
+     R(18O) CO3-2        	 1.99519e-03	        -4.9905  permil    
+     R(13C) CO3-2        	 1.11622e-02	        -1.6068  permil    
+     R(14C) CO3-2        	 1.45683e-14	         1.2389  pmc       
+     R(13C) CH4(aq)      	 1.10819e-02	        -8.7953  permil    
+     R(14C) CH4(aq)      	 1.43593e-14	         1.2211  pmc       
      R(18O) Calcite      	 2.05263e-03	         23.656  permil    
-     R(13C) Calcite      	 1.14175e-02	         21.224  permil    
-     R(14C) Calcite      	 1.47898e-14	         1.2578  pmc       
+     R(13C) Calcite      	 1.12004e-02	         1.8083  permil    
+     R(14C) Calcite      	 1.46681e-14	         1.2474  pmc       
 
 --------------------------------Isotope Alphas---------------------------------
 
@@ -14563,14 +14468,14 @@ Calcite                                     5.00e-04
 Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
 Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
 Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1    6.6613e-13             0
+Alpha 18O HCO3-/H2O(l)                            1   -4.1078e-12             0
 Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
 Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1   -1.6278e-09             0
+Alpha 18O CO3-2/H2O(l)                            1   -1.5798e-09             0
 Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
 Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
-Alpha 13C CH4(aq)/CO2(aq)                         1    5.9952e-12             0
-Alpha 14C CH4(aq)/CO2(aq)                         1   -2.4425e-12             0
+Alpha 13C CH4(aq)/CO2(aq)                         1   -4.3299e-12             0
+Alpha 14C CH4(aq)/CO2(aq)                         1   -8.3267e-12             0
 Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
 Alpha 13C Calcite/CO2(aq)                    1.0107        10.641        10.641
 Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
@@ -14579,142 +14484,142 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 
 	Elements           Molality       Moles
 
-	C                 5.839e-03   5.821e-03
+	C                 5.840e-03   5.823e-03
 	Ca                2.451e-03   2.444e-03
-	[13C]             6.643e-05   6.624e-05
-	[14C]             8.576e-17   8.551e-17
+	[13C]             6.518e-05   6.499e-05
+	[14C]             8.507e-17   8.482e-17
 	[18O]             1.109e-01   1.106e-01
 
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.989      Charge balance
-                                       pe  =  -1.849      Adjusted to redox equilibrium
+                                       pe  =  -2.143      Adjusted to redox equilibrium
                         Activity of water  =   0.998
                  Ionic strength (mol/kgw)  =   7.138e-03
                        Mass of water (kg)  =   9.971e-01
                  Total alkalinity (eq/kg)  =   4.902e-03
-                       Total CO2 (mol/kg)  =   5.839e-03
-                         Temperature (�C)  =  25.00
-                  Electrical balance (eq)  =   3.451e-13
+                       Total CO2 (mol/kg)  =   5.840e-03
+                         Temperature (°C)  =  25.00
+                  Electrical balance (eq)  =   3.317e-13
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
-                               Iterations  =  51 (152 overall)
+                               Iterations  =  96
                                   Total H  = 1.110126e+02
                                   Total O  = 5.540996e+01
 
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm�/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
    H3O+            1.111e-07   1.027e-07    -6.954    -6.989    -0.034      0.00
    OH-             1.063e-07   9.713e-08    -6.973    -7.013    -0.039     (0)  
    H2O             5.556e+01   9.980e-01     1.745    -0.001     0.000     18.07
-C(-4)         1.902e-20
-   CH4             1.902e-20   1.905e-20   -19.721   -19.720     0.001     (0)  
-C(4)          5.839e-03
-   HCO3-           4.702e-03   4.302e-03    -2.328    -2.366    -0.039     (0)  
-   CO2             9.956e-04   9.972e-04    -3.002    -3.001     0.001     (0)  
-   CaHCO3+         9.930e-05   9.109e-05    -4.003    -4.041    -0.037     (0)  
-   HCO[18O]O-      9.382e-06   8.584e-06    -5.028    -5.066    -0.039     (0)  
-   HC[18O]O2-      9.382e-06   8.584e-06    -5.028    -5.066    -0.039     (0)  
-   HCO2[18O]-      9.382e-06   8.584e-06    -5.028    -5.066    -0.039     (0)  
-   CaCO3           5.459e-06   5.468e-06    -5.263    -5.262     0.001     (0)  
-   CO[18O]         4.140e-06   4.147e-06    -5.383    -5.382     0.001     (0)  
+C(-4)         4.282e-18
+   CH4             4.282e-18   4.289e-18   -17.368   -17.368     0.001     (0)  
+C(4)          5.840e-03
+   HCO3-           4.703e-03   4.303e-03    -2.328    -2.366    -0.039     (0)  
+   CO2             9.958e-04   9.974e-04    -3.002    -3.001     0.001     (0)  
+   CaHCO3+         9.932e-05   9.111e-05    -4.003    -4.040    -0.037     (0)  
+   HCO2[18O]-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
+   HCO[18O]O-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
+   HC[18O]O2-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
+   CaCO3           5.460e-06   5.469e-06    -5.263    -5.262     0.001     (0)  
+   CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CO3-2           2.801e-06   1.962e-06    -5.553    -5.707    -0.155     (0)  
-   CaHCO2[18O]+    1.981e-07   1.817e-07    -6.703    -6.741    -0.037     (0)  
-   CaHCO[18O]O+    1.981e-07   1.817e-07    -6.703    -6.741    -0.037     (0)  
-   CaHC[18O]O2+    1.981e-07   1.817e-07    -6.703    -6.741    -0.037     (0)  
-   CaCO2[18O]      3.268e-08   3.273e-08    -7.486    -7.485     0.001     (0)  
-   HC[18O]2O-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
+   CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
    HCO[18O]2-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
+   HC[18O]2O-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
-   CO2[18O]-2      1.676e-08   1.174e-08    -7.776    -7.930    -0.155     (0)  
+   CO2[18O]-2      1.677e-08   1.175e-08    -7.776    -7.930    -0.155     (0)  
 Ca            2.451e-03
    Ca+2            2.345e-03   1.659e-03    -2.630    -2.780    -0.150     (0)  
-   CaHCO3+         9.930e-05   9.109e-05    -4.003    -4.041    -0.037     (0)  
-   CaCO3           5.459e-06   5.468e-06    -5.263    -5.262     0.001     (0)  
-   CaH[13C]O3+     1.132e-06   1.038e-06    -5.946    -5.984    -0.037     (0)  
-   CaHCO2[18O]+    1.981e-07   1.817e-07    -6.703    -6.741    -0.037     (0)  
-   CaHC[18O]O2+    1.981e-07   1.817e-07    -6.703    -6.741    -0.037     (0)  
-   CaHCO[18O]O+    1.981e-07   1.817e-07    -6.703    -6.741    -0.037     (0)  
-   Ca[13C]O3       6.212e-08   6.222e-08    -7.207    -7.206     0.001     (0)  
-   CaCO2[18O]      3.268e-08   3.273e-08    -7.486    -7.485     0.001     (0)  
-H(0)          7.457e-14
-   H2              3.729e-14   3.735e-14   -13.428   -13.428     0.001     (0)  
+   CaHCO3+         9.932e-05   9.111e-05    -4.003    -4.040    -0.037     (0)  
+   CaCO3           5.460e-06   5.469e-06    -5.263    -5.262     0.001     (0)  
+   CaH[13C]O3+     1.110e-06   1.018e-06    -5.955    -5.992    -0.037     (0)  
+   CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   Ca[13C]O3       6.095e-08   6.105e-08    -7.215    -7.214     0.001     (0)  
+   CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
+H(0)          2.889e-13
+   H2              1.444e-13   1.447e-13   -12.840   -12.840     0.001     (0)  
 O(0)          0.000e+00
-   O2              0.000e+00   0.000e+00   -65.527   -65.526     0.001     (0)  
-   O[18O]          0.000e+00   0.000e+00   -67.926   -67.925     0.001     (0)  
-[13C](-4)     2.148e-22
-   [13C]H4         2.148e-22   2.152e-22   -21.668   -21.667     0.001     (0)  
-[13C](4)      6.643e-05
-   H[13C]O3-       5.358e-05   4.902e-05    -4.271    -4.310    -0.039     (0)  
-   [13C]O2         1.125e-05   1.127e-05    -4.949    -4.948     0.001     (0)  
-   CaH[13C]O3+     1.132e-06   1.038e-06    -5.946    -5.984    -0.037     (0)  
-   H[13C]O[18O]O-   1.069e-07   9.781e-08    -6.971    -7.010    -0.039     (0)  
-   H[13C][18O]O2-   1.069e-07   9.781e-08    -6.971    -7.010    -0.039     (0)  
-   H[13C]O2[18O]-   1.069e-07   9.781e-08    -6.971    -7.010    -0.039     (0)  
-   Ca[13C]O3       6.212e-08   6.222e-08    -7.207    -7.206     0.001     (0)  
-   [13C]O[18O]     4.677e-08   4.684e-08    -7.330    -7.329     0.001     (0)  
-   [13C]O3-2       3.187e-08   2.232e-08    -7.497    -7.651    -0.155     (0)  
-   CaH[13C]O2[18O]+   2.258e-09   2.071e-09    -8.646    -8.684    -0.037     (0)  
-   CaH[13C]O[18O]O+   2.258e-09   2.071e-09    -8.646    -8.684    -0.037     (0)  
-   CaH[13C][18O]O2+   2.258e-09   2.071e-09    -8.646    -8.684    -0.037     (0)  
-   Ca[13C]O2[18O]   3.718e-10   3.724e-10    -9.430    -9.429     0.001     (0)  
-   H[13C][18O]O[18O]-   2.133e-10   1.951e-10    -9.671    -9.710    -0.039     (0)  
-   H[13C]O[18O]2-   2.133e-10   1.951e-10    -9.671    -9.710    -0.039     (0)  
-   H[13C][18O]2O-   2.133e-10   1.951e-10    -9.671    -9.710    -0.039     (0)  
-   [13C]O2[18O]-2   1.907e-10   1.336e-10    -9.720    -9.874    -0.155     (0)  
-[14C](-4)     2.753e-34
-   [14C]H4         2.753e-34   2.758e-34   -33.560   -33.559     0.001     (0)  
-[14C](4)      8.576e-17
-   H[14C]O3-       6.927e-17   6.338e-17   -16.159   -16.198    -0.039     (0)  
-   [14C]O2         1.441e-17   1.444e-17   -16.841   -16.840     0.001     (0)  
-   CaH[14C]O3+     1.463e-18   1.342e-18   -17.835   -17.872    -0.037     (0)  
-   H[14C][18O]O2-   1.382e-19   1.264e-19   -18.859   -18.898    -0.039     (0)  
-   H[14C]O2[18O]-   1.382e-19   1.264e-19   -18.859   -18.898    -0.039     (0)  
-   H[14C]O[18O]O-   1.382e-19   1.264e-19   -18.859   -18.898    -0.039     (0)  
-   Ca[14C]O3       8.019e-20   8.032e-20   -19.096   -19.095     0.001     (0)  
-   [14C]O[18O]     5.994e-20   6.004e-20   -19.222   -19.222     0.001     (0)  
-   [14C]O3-2       4.114e-20   2.882e-20   -19.386   -19.540    -0.155     (0)  
-   CaH[14C]O[18O]O+   2.919e-21   2.677e-21   -20.535   -20.572    -0.037     (0)  
-   CaH[14C]O2[18O]+   2.919e-21   2.677e-21   -20.535   -20.572    -0.037     (0)  
-   CaH[14C][18O]O2+   2.919e-21   2.677e-21   -20.535   -20.572    -0.037     (0)  
-   Ca[14C]O2[18O]   4.800e-22   4.808e-22   -21.319   -21.318     0.001     (0)  
-   H[14C][18O]2O-   2.758e-22   2.523e-22   -21.559   -21.598    -0.039     (0)  
-   H[14C]O[18O]2-   2.758e-22   2.523e-22   -21.559   -21.598    -0.039     (0)  
-   H[14C][18O]O[18O]-   2.758e-22   2.523e-22   -21.559   -21.598    -0.039     (0)  
-   [14C]O2[18O]-2   2.462e-22   1.725e-22   -21.609   -21.763    -0.155     (0)  
+   O2              0.000e+00   0.000e+00   -66.703   -66.702     0.001     (0)  
+   O[18O]          0.000e+00   0.000e+00   -69.102   -69.101     0.001     (0)  
+[13C](-4)     4.746e-20
+   [13C]H4         4.746e-20   4.753e-20   -19.324   -19.323     0.001     (0)  
+[13C](4)      6.518e-05
+   H[13C]O3-       5.258e-05   4.810e-05    -4.279    -4.318    -0.039     (0)  
+   [13C]O2         1.104e-05   1.105e-05    -4.957    -4.957     0.001     (0)  
+   CaH[13C]O3+     1.110e-06   1.018e-06    -5.955    -5.992    -0.037     (0)  
+   H[13C]O2[18O]-   1.049e-07   9.597e-08    -6.979    -7.018    -0.039     (0)  
+   H[13C]O[18O]O-   1.049e-07   9.597e-08    -6.979    -7.018    -0.039     (0)  
+   H[13C][18O]O2-   1.049e-07   9.597e-08    -6.979    -7.018    -0.039     (0)  
+   Ca[13C]O3       6.095e-08   6.105e-08    -7.215    -7.214     0.001     (0)  
+   [13C]O[18O]     4.589e-08   4.596e-08    -7.338    -7.338     0.001     (0)  
+   [13C]O3-2       3.127e-08   2.190e-08    -7.505    -7.659    -0.155     (0)  
+   CaH[13C]O2[18O]+   2.215e-09   2.032e-09    -8.655    -8.692    -0.037     (0)  
+   CaH[13C]O[18O]O+   2.215e-09   2.032e-09    -8.655    -8.692    -0.037     (0)  
+   CaH[13C][18O]O2+   2.215e-09   2.032e-09    -8.655    -8.692    -0.037     (0)  
+   Ca[13C]O2[18O]   3.648e-10   3.654e-10    -9.438    -9.437     0.001     (0)  
+   H[13C]O[18O]2-   2.093e-10   1.915e-10    -9.679    -9.718    -0.039     (0)  
+   H[13C][18O]2O-   2.093e-10   1.915e-10    -9.679    -9.718    -0.039     (0)  
+   H[13C][18O]O[18O]-   2.093e-10   1.915e-10    -9.679    -9.718    -0.039     (0)  
+   [13C]O2[18O]-2   1.872e-10   1.311e-10    -9.728    -9.882    -0.155     (0)  
+[14C](-4)     6.149e-32
+   [14C]H4         6.149e-32   6.159e-32   -31.211   -31.210     0.001     (0)  
+[14C](4)      8.507e-17
+   H[14C]O3-       6.872e-17   6.287e-17   -16.163   -16.202    -0.039     (0)  
+   [14C]O2         1.430e-17   1.432e-17   -16.845   -16.844     0.001     (0)  
+   CaH[14C]O3+     1.451e-18   1.331e-18   -17.838   -17.876    -0.037     (0)  
+   H[14C]O2[18O]-   1.371e-19   1.254e-19   -18.863   -18.902    -0.039     (0)  
+   H[14C]O[18O]O-   1.371e-19   1.254e-19   -18.863   -18.902    -0.039     (0)  
+   H[14C][18O]O2-   1.371e-19   1.254e-19   -18.863   -18.902    -0.039     (0)  
+   Ca[14C]O3       7.955e-20   7.968e-20   -19.099   -19.099     0.001     (0)  
+   [14C]O[18O]     5.946e-20   5.956e-20   -19.226   -19.225     0.001     (0)  
+   [14C]O3-2       4.081e-20   2.859e-20   -19.389   -19.544    -0.155     (0)  
+   CaH[14C]O2[18O]+   2.895e-21   2.656e-21   -20.538   -20.576    -0.037     (0)  
+   CaH[14C]O[18O]O+   2.895e-21   2.656e-21   -20.538   -20.576    -0.037     (0)  
+   CaH[14C][18O]O2+   2.895e-21   2.656e-21   -20.538   -20.576    -0.037     (0)  
+   Ca[14C]O2[18O]   4.762e-22   4.769e-22   -21.322   -21.322     0.001     (0)  
+   H[14C]O[18O]2-   2.736e-22   2.503e-22   -21.563   -21.602    -0.039     (0)  
+   H[14C][18O]2O-   2.736e-22   2.503e-22   -21.563   -21.602    -0.039     (0)  
+   H[14C][18O]O[18O]-   2.736e-22   2.503e-22   -21.563   -21.602    -0.039     (0)  
+   [14C]O2[18O]-2   2.443e-22   1.711e-22   -21.612   -21.767    -0.155     (0)  
 [18O](-2)     1.109e-01
    H2[18O]         1.108e-01   1.991e-03    -0.955    -2.701    -1.746     (0)  
-   HCO[18O]O-      9.382e-06   8.584e-06    -5.028    -5.066    -0.039     (0)  
-   HCO2[18O]-      9.382e-06   8.584e-06    -5.028    -5.066    -0.039     (0)  
-   HC[18O]O2-      9.382e-06   8.584e-06    -5.028    -5.066    -0.039     (0)  
-   CO[18O]         4.140e-06   4.147e-06    -5.383    -5.382     0.001     (0)  
-   CaHCO2[18O]+    1.981e-07   1.817e-07    -6.703    -6.741    -0.037     (0)  
-   CaHCO[18O]O+    1.981e-07   1.817e-07    -6.703    -6.741    -0.037     (0)  
-   CaHC[18O]O2+    1.981e-07   1.817e-07    -6.703    -6.741    -0.037     (0)  
+   HCO2[18O]-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
+   HCO[18O]O-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
+   HC[18O]O2-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
+   CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
+   CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
 [18O](0)      0.000e+00
-   O[18O]          0.000e+00   0.000e+00   -67.926   -67.925     0.001     (0)  
-   [18O]2          0.000e+00   0.000e+00   -70.927   -70.926     0.001     (0)  
+   O[18O]          0.000e+00   0.000e+00   -69.102   -69.101     0.001     (0)  
+   [18O]2          0.000e+00   0.000e+00   -72.103   -72.103     0.001     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
-  [13C][18O]2(g)   -8.85    -10.35   -1.50  [13C][18O]2
-  [13C]H4(g)      -18.81    -21.67   -2.86  [13C]H4
-  [13C]O2(g)       -3.48     -4.95   -1.47  [13C]O2
-  [13C]O[18O](g)   -5.86     -7.65   -1.79  [13C]O[18O]
+  [13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
+  [13C]H4(g)      -16.46    -19.32   -2.86  [13C]H4
+  [13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
+  [13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
   [14C][18O]2(g)  -20.74    -22.24   -1.50  [14C][18O]2
-  [14C]H4(g)      -30.70    -33.56   -2.86  [14C]H4
-  [14C]O2(g)      -15.37    -16.84   -1.47  [14C]O2
-  [14C]O[18O](g)  -17.75    -19.54   -1.79  [14C]O[18O]
-  [18O]2(g)       -68.64    -70.93   -2.29  [18O]2
+  [14C]H4(g)      -28.35    -31.21   -2.86  [14C]H4
+  [14C]O2(g)      -15.38    -16.84   -1.47  [14C]O2
+  [14C]O[18O](g)  -17.76    -19.54   -1.79  [14C]O[18O]
+  [18O]2(g)       -69.81    -72.10   -2.29  [18O]2
   C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
-  Ca[13C][18O]3(s) -10.01     -1.85    8.16  Ca[13C][18O]3
-  Ca[13C]O2[18O](s)  -4.16      3.55    7.71  Ca[13C]O2[18O]
-  Ca[13C]O3(s)     -1.95      6.25    8.20  Ca[13C]O3
-  Ca[13C]O[18O]2(s)  -6.85      0.85    7.69  Ca[13C]O[18O]2
+  Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
+  Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
+  Ca[13C]O3(s)     -1.96      6.24    8.20  Ca[13C]O3
+  Ca[13C]O[18O]2(s)  -6.86      0.84    7.69  Ca[13C]O[18O]2
   Ca[14C][18O]3(s) -21.90    -13.75    8.15  Ca[14C][18O]3
   Ca[14C]O2[18O](s) -16.05     -8.35    7.70  Ca[14C]O2[18O]
   Ca[14C]O3(s)    -13.84     -5.65    8.19  Ca[14C]O3
@@ -14723,14 +14628,14 @@ O(0)          0.000e+00
   CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
   CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
   Calcite          -0.01     -8.49   -8.48  CaCO3
-  CH4(g)          -16.86    -19.72   -2.86  CH4
+  CH4(g)          -14.51    -17.37   -2.86  CH4
   CO2(g)           -1.53     -3.00   -1.47  CO2
   CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-  H2(g)           -10.28    -13.43   -3.15  H2
+  H2(g)            -9.69    -12.84   -3.15  H2
   H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
   H2O(g)           -1.51     -0.00    1.51  H2O
-  O2(g)           -62.63    -65.53   -2.89  O2
-  O[18O](g)       -65.33    -68.23   -2.89  O[18O]
+  O2(g)           -63.81    -66.70   -2.89  O2
+  O[18O](g)       -66.51    -69.40   -2.89  O[18O]
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -14802,39 +14707,39 @@ Calcite                                     5.00e-04
                           CaCO2[18O](s)     3.03e-06     3.03e-06     6.05e-03
                           CaCO[18O]2(s)     6.21e-09     6.21e-09     1.24e-05
                            CaC[18O]3(s)     4.25e-12     4.25e-12     8.50e-09
-                           Ca[13C]O3(s)     5.60e-06     5.60e-06     1.12e-02
-                      Ca[13C]O2[18O](s)     3.45e-08     3.45e-08     6.90e-05
-                      Ca[13C]O[18O]2(s)     7.08e-11     7.08e-11     1.42e-07
-                       Ca[13C][18O]3(s)     4.84e-14     4.84e-14     9.69e-11
-                           Ca[14C]O3(s)     6.69e-18     6.69e-18     1.34e-14
-                      Ca[14C]O2[18O](s)     4.12e-20     4.12e-20     8.24e-17
-                      Ca[14C]O[18O]2(s)     8.46e-23     8.46e-23     1.69e-19
-                       Ca[14C][18O]3(s)     1.01e-27     1.01e-29     2.02e-24
+                           Ca[13C]O3(s)     5.50e-06     5.50e-06     1.10e-02
+                      Ca[13C]O2[18O](s)     3.39e-08     3.39e-08     6.78e-05
+                      Ca[13C]O[18O]2(s)     6.96e-11     6.96e-11     1.39e-07
+                       Ca[13C][18O]3(s)     4.76e-14     4.76e-14     9.52e-11
+                           Ca[14C]O3(s)     6.64e-18     6.64e-18     1.33e-14
+                      Ca[14C]O2[18O](s)     4.09e-20     4.09e-20     8.18e-17
+                      Ca[14C]O[18O]2(s)     8.39e-23     8.39e-23     1.68e-19
+                       Ca[14C][18O]3(s)     5.74e-26     5.64e-26     1.15e-22
 
 --------------------------------Isotope Ratios---------------------------------
 
             Isotope Ratio	       Ratio	    Input Units
 
-     R(18O)              	 1.99520e-03	        -4.9892  permil    
-     R(13C)              	 1.13613e-02	         16.199  permil    
-     R(14C)              	 1.35308e-14	         1.1507  pmc       
-     R(18O) H2O(l)       	 1.99519e-03	        -4.9907  permil    
+     R(18O)              	 1.99520e-03	        -4.9889  permil    
+     R(13C)              	 1.11620e-02	        -1.6299  permil    
+     R(14C)              	 1.34197e-14	         1.1412  pmc       
+     R(18O) H2O(l)       	 1.99519e-03	        -4.9904  permil    
      R(18O) OH-          	 1.92123e-03	        -41.878  permil    
-     R(18O) H3O+         	 2.04133e-03	         18.017  permil    
-     R(13C) CO2(aq)      	 1.12800e-02	         8.9263  permil    
-     R(14C) CO2(aq)      	 1.33377e-14	         1.1343  pmc       
-     R(18O) CO2(aq)      	 2.07916e-03	         36.883  permil    
-     R(18O) HCO3-        	 1.99519e-03	        -4.9907  permil    
-     R(13C) HCO3-        	 1.13781e-02	         17.704  permil    
-     R(14C) HCO3-        	 1.35707e-14	         1.1541  pmc       
-     R(18O) CO3-2        	 1.99519e-03	        -4.9907  permil    
-     R(13C) CO3-2        	 1.13618e-02	         16.243  permil    
-     R(14C) CO3-2        	 1.35318e-14	         1.1508  pmc       
-     R(13C) CH4(aq)      	 1.12800e-02	         8.9263  permil    
-     R(14C) CH4(aq)      	 1.33377e-14	         1.1343  pmc       
+     R(18O) H3O+         	 2.04133e-03	         18.018  permil    
+     R(13C) CO2(aq)      	 1.10821e-02	        -8.7748  permil    
+     R(14C) CO2(aq)      	 1.32282e-14	          1.125  pmc       
+     R(18O) CO2(aq)      	 2.07916e-03	         36.884  permil    
+     R(18O) HCO3-        	 1.99519e-03	        -4.9904  permil    
+     R(13C) HCO3-        	 1.11785e-02	       -0.15131  permil    
+     R(14C) HCO3-        	 1.34593e-14	         1.1446  pmc       
+     R(18O) CO3-2        	 1.99519e-03	        -4.9904  permil    
+     R(13C) CO3-2        	 1.11625e-02	        -1.5862  permil    
+     R(14C) CO3-2        	 1.34207e-14	         1.1413  pmc       
+     R(13C) CH4(aq)      	 1.10821e-02	        -8.7748  permil    
+     R(14C) CH4(aq)      	 1.32282e-14	          1.125  pmc       
      R(18O) Calcite      	 2.05263e-03	         23.656  permil    
-     R(13C) Calcite      	 1.14007e-02	          19.72  permil    
-     R(14C) Calcite      	 1.36246e-14	         1.1587  pmc       
+     R(13C) Calcite      	 1.12006e-02	          1.829  permil    
+     R(14C) Calcite      	 1.35127e-14	         1.1491  pmc       
 
 --------------------------------Isotope Alphas---------------------------------
 
@@ -14845,14 +14750,14 @@ Calcite                                     5.00e-04
 Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
 Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
 Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1   -3.4417e-12             0
+Alpha 18O HCO3-/H2O(l)                            1    6.6613e-13             0
 Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
 Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1   -1.6355e-09             0
+Alpha 18O CO3-2/H2O(l)                            1   -1.6852e-09             0
 Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
 Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
-Alpha 13C CH4(aq)/CO2(aq)                         1    7.1054e-12             0
-Alpha 14C CH4(aq)/CO2(aq)                         1    1.1102e-12             0
+Alpha 13C CH4(aq)/CO2(aq)                         1    8.8818e-13             0
+Alpha 14C CH4(aq)/CO2(aq)                         1    7.1054e-12             0
 Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
 Alpha 13C Calcite/CO2(aq)                    1.0107        10.641        10.641
 Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
@@ -14861,158 +14766,158 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 
 	Elements           Molality       Moles
 
-	C                 5.839e-03   5.822e-03
+	C                 5.840e-03   5.823e-03
 	Ca                2.451e-03   2.444e-03
-	[13C]             6.633e-05   6.614e-05
-	[14C]             7.900e-17   7.877e-17
+	[13C]             6.518e-05   6.499e-05
+	[14C]             7.837e-17   7.814e-17
 	[18O]             1.109e-01   1.106e-01
 
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.989      Charge balance
-                                       pe  =  -1.985      Adjusted to redox equilibrium
+                                       pe  =  -2.193      Adjusted to redox equilibrium
                         Activity of water  =   0.998
                  Ionic strength (mol/kgw)  =   7.138e-03
                        Mass of water (kg)  =   9.971e-01
                  Total alkalinity (eq/kg)  =   4.902e-03
-                       Total CO2 (mol/kg)  =   5.839e-03
-                         Temperature (�C)  =  25.00
-                  Electrical balance (eq)  =   3.451e-13
+                       Total CO2 (mol/kg)  =   5.840e-03
+                         Temperature (°C)  =  25.00
+                  Electrical balance (eq)  =   3.317e-13
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
-                               Iterations  =  48 (149 overall)
+                               Iterations  = 113 (214 overall)
                                   Total H  = 1.110126e+02
                                   Total O  = 5.540996e+01
 
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm�/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
    H3O+            1.111e-07   1.027e-07    -6.954    -6.989    -0.034      0.00
    OH-             1.063e-07   9.713e-08    -6.973    -7.013    -0.039     (0)  
    H2O             5.556e+01   9.980e-01     1.745    -0.001     0.000     18.07
-C(-4)         2.355e-19
-   CH4             2.355e-19   2.359e-19   -18.628   -18.627     0.001     (0)  
-C(4)          5.839e-03
-   HCO3-           4.702e-03   4.302e-03    -2.328    -2.366    -0.039     (0)  
-   CO2             9.956e-04   9.972e-04    -3.002    -3.001     0.001     (0)  
-   CaHCO3+         9.930e-05   9.109e-05    -4.003    -4.041    -0.037     (0)  
-   HC[18O]O2-      9.382e-06   8.584e-06    -5.028    -5.066    -0.039     (0)  
-   HCO2[18O]-      9.382e-06   8.584e-06    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-      9.382e-06   8.584e-06    -5.028    -5.066    -0.039     (0)  
-   CaCO3           5.459e-06   5.468e-06    -5.263    -5.262     0.001     (0)  
-   CO[18O]         4.140e-06   4.147e-06    -5.383    -5.382     0.001     (0)  
+C(-4)         1.078e-17
+   CH4             1.078e-17   1.080e-17   -16.967   -16.967     0.001     (0)  
+C(4)          5.840e-03
+   HCO3-           4.703e-03   4.303e-03    -2.328    -2.366    -0.039     (0)  
+   CO2             9.958e-04   9.974e-04    -3.002    -3.001     0.001     (0)  
+   CaHCO3+         9.932e-05   9.111e-05    -4.003    -4.040    -0.037     (0)  
+   HCO2[18O]-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
+   HCO[18O]O-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
+   HC[18O]O2-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
+   CaCO3           5.460e-06   5.469e-06    -5.263    -5.262     0.001     (0)  
+   CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CO3-2           2.801e-06   1.962e-06    -5.553    -5.707    -0.155     (0)  
-   CaHCO2[18O]+    1.981e-07   1.817e-07    -6.703    -6.741    -0.037     (0)  
-   CaHC[18O]O2+    1.981e-07   1.817e-07    -6.703    -6.741    -0.037     (0)  
-   CaHCO[18O]O+    1.981e-07   1.817e-07    -6.703    -6.741    -0.037     (0)  
-   CaCO2[18O]      3.268e-08   3.273e-08    -7.486    -7.485     0.001     (0)  
-   HC[18O]2O-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
+   CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
    HCO[18O]2-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
+   HC[18O]2O-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
-   CO2[18O]-2      1.676e-08   1.174e-08    -7.776    -7.930    -0.155     (0)  
+   CO2[18O]-2      1.677e-08   1.175e-08    -7.776    -7.930    -0.155     (0)  
 Ca            2.451e-03
    Ca+2            2.345e-03   1.659e-03    -2.630    -2.780    -0.150     (0)  
-   CaHCO3+         9.930e-05   9.109e-05    -4.003    -4.041    -0.037     (0)  
-   CaCO3           5.459e-06   5.468e-06    -5.263    -5.262     0.001     (0)  
-   CaH[13C]O3+     1.130e-06   1.036e-06    -5.947    -5.984    -0.037     (0)  
-   CaHCO2[18O]+    1.981e-07   1.817e-07    -6.703    -6.741    -0.037     (0)  
-   CaHC[18O]O2+    1.981e-07   1.817e-07    -6.703    -6.741    -0.037     (0)  
-   CaHCO[18O]O+    1.981e-07   1.817e-07    -6.703    -6.741    -0.037     (0)  
-   Ca[13C]O3       6.203e-08   6.213e-08    -7.207    -7.207     0.001     (0)  
-   CaCO2[18O]      3.268e-08   3.273e-08    -7.486    -7.485     0.001     (0)  
-H(0)          1.399e-13
-   H2              6.995e-14   7.006e-14   -13.155   -13.155     0.001     (0)  
+   CaHCO3+         9.932e-05   9.111e-05    -4.003    -4.040    -0.037     (0)  
+   CaCO3           5.460e-06   5.469e-06    -5.263    -5.262     0.001     (0)  
+   CaH[13C]O3+     1.110e-06   1.018e-06    -5.955    -5.992    -0.037     (0)  
+   CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   Ca[13C]O3       6.095e-08   6.105e-08    -7.215    -7.214     0.001     (0)  
+   CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
+H(0)          3.639e-13
+   H2              1.819e-13   1.822e-13   -12.740   -12.739     0.001     (0)  
 O(0)          0.000e+00
-   O2              0.000e+00   0.000e+00   -66.073   -66.073     0.001     (0)  
-   O[18O]          0.000e+00   0.000e+00   -68.472   -68.472     0.001     (0)  
-[13C](-4)     2.657e-21
-   [13C]H4         2.657e-21   2.661e-21   -20.576   -20.575     0.001     (0)  
-[13C](4)      6.633e-05
-   H[13C]O3-       5.351e-05   4.895e-05    -4.272    -4.310    -0.039     (0)  
-   [13C]O2         1.123e-05   1.125e-05    -4.950    -4.949     0.001     (0)  
-   CaH[13C]O3+     1.130e-06   1.036e-06    -5.947    -5.984    -0.037     (0)  
-   H[13C][18O]O2-   1.068e-07   9.767e-08    -6.972    -7.010    -0.039     (0)  
-   H[13C]O2[18O]-   1.068e-07   9.767e-08    -6.972    -7.010    -0.039     (0)  
-   H[13C]O[18O]O-   1.068e-07   9.767e-08    -6.972    -7.010    -0.039     (0)  
-   Ca[13C]O3       6.203e-08   6.213e-08    -7.207    -7.207     0.001     (0)  
-   [13C]O[18O]     4.670e-08   4.678e-08    -7.331    -7.330     0.001     (0)  
-   [13C]O3-2       3.182e-08   2.229e-08    -7.497    -7.652    -0.155     (0)  
-   CaH[13C]O[18O]O+   2.254e-09   2.068e-09    -8.647    -8.684    -0.037     (0)  
-   CaH[13C][18O]O2+   2.254e-09   2.068e-09    -8.647    -8.684    -0.037     (0)  
-   CaH[13C]O2[18O]+   2.254e-09   2.068e-09    -8.647    -8.684    -0.037     (0)  
-   Ca[13C]O2[18O]   3.713e-10   3.719e-10    -9.430    -9.430     0.001     (0)  
-   H[13C][18O]O[18O]-   2.130e-10   1.949e-10    -9.672    -9.710    -0.039     (0)  
-   H[13C]O[18O]2-   2.130e-10   1.949e-10    -9.672    -9.710    -0.039     (0)  
-   H[13C][18O]2O-   2.130e-10   1.949e-10    -9.672    -9.710    -0.039     (0)  
-   [13C]O2[18O]-2   1.905e-10   1.334e-10    -9.720    -9.875    -0.155     (0)  
-[14C](-4)     3.141e-33
-   [14C]H4         3.141e-33   3.147e-33   -32.503   -32.502     0.001     (0)  
-[14C](4)      7.900e-17
-   H[14C]O3-       6.382e-17   5.838e-17   -16.195   -16.234    -0.039     (0)  
-   [14C]O2         1.328e-17   1.330e-17   -16.877   -16.876     0.001     (0)  
-   CaH[14C]O3+     1.348e-18   1.236e-18   -17.870   -17.908    -0.037     (0)  
-   H[14C][18O]O2-   1.273e-19   1.165e-19   -18.895   -18.934    -0.039     (0)  
-   H[14C]O2[18O]-   1.273e-19   1.165e-19   -18.895   -18.934    -0.039     (0)  
-   H[14C]O[18O]O-   1.273e-19   1.165e-19   -18.895   -18.934    -0.039     (0)  
-   Ca[14C]O3       7.388e-20   7.400e-20   -19.131   -19.131     0.001     (0)  
-   [14C]O[18O]     5.522e-20   5.531e-20   -19.258   -19.257     0.001     (0)  
-   [14C]O3-2       3.790e-20   2.655e-20   -19.421   -19.576    -0.155     (0)  
-   CaH[14C]O[18O]O+   2.689e-21   2.466e-21   -20.570   -20.608    -0.037     (0)  
-   CaH[14C]O2[18O]+   2.689e-21   2.466e-21   -20.570   -20.608    -0.037     (0)  
-   CaH[14C][18O]O2+   2.689e-21   2.466e-21   -20.570   -20.608    -0.037     (0)  
-   Ca[14C]O2[18O]   4.422e-22   4.429e-22   -21.354   -21.354     0.001     (0)  
-   H[14C]O[18O]2-   2.540e-22   2.324e-22   -21.595   -21.634    -0.039     (0)  
-   H[14C][18O]O[18O]-   2.540e-22   2.324e-22   -21.595   -21.634    -0.039     (0)  
-   H[14C][18O]2O-   2.540e-22   2.324e-22   -21.595   -21.634    -0.039     (0)  
-   [14C]O2[18O]-2   2.268e-22   1.589e-22   -21.644   -21.799    -0.155     (0)  
+   O2              0.000e+00   0.000e+00   -66.904   -66.903     0.001     (0)  
+   O[18O]          0.000e+00   0.000e+00   -69.303   -69.302     0.001     (0)  
+[13C](-4)     1.195e-19
+   [13C]H4         1.195e-19   1.197e-19   -18.923   -18.922     0.001     (0)  
+[13C](4)      6.518e-05
+   H[13C]O3-       5.258e-05   4.810e-05    -4.279    -4.318    -0.039     (0)  
+   [13C]O2         1.104e-05   1.105e-05    -4.957    -4.956     0.001     (0)  
+   CaH[13C]O3+     1.110e-06   1.018e-06    -5.955    -5.992    -0.037     (0)  
+   H[13C]O2[18O]-   1.049e-07   9.597e-08    -6.979    -7.018    -0.039     (0)  
+   H[13C]O[18O]O-   1.049e-07   9.597e-08    -6.979    -7.018    -0.039     (0)  
+   H[13C][18O]O2-   1.049e-07   9.597e-08    -6.979    -7.018    -0.039     (0)  
+   Ca[13C]O3       6.095e-08   6.105e-08    -7.215    -7.214     0.001     (0)  
+   [13C]O[18O]     4.589e-08   4.596e-08    -7.338    -7.338     0.001     (0)  
+   [13C]O3-2       3.127e-08   2.190e-08    -7.505    -7.659    -0.155     (0)  
+   CaH[13C]O2[18O]+   2.215e-09   2.032e-09    -8.655    -8.692    -0.037     (0)  
+   CaH[13C]O[18O]O+   2.215e-09   2.032e-09    -8.655    -8.692    -0.037     (0)  
+   CaH[13C][18O]O2+   2.215e-09   2.032e-09    -8.655    -8.692    -0.037     (0)  
+   Ca[13C]O2[18O]   3.648e-10   3.654e-10    -9.438    -9.437     0.001     (0)  
+   H[13C]O[18O]2-   2.093e-10   1.915e-10    -9.679    -9.718    -0.039     (0)  
+   H[13C][18O]2O-   2.093e-10   1.915e-10    -9.679    -9.718    -0.039     (0)  
+   H[13C][18O]O[18O]-   2.093e-10   1.915e-10    -9.679    -9.718    -0.039     (0)  
+   [13C]O2[18O]-2   1.872e-10   1.311e-10    -9.728    -9.882    -0.155     (0)  
+[14C](-4)     1.426e-31
+   [14C]H4         1.426e-31   1.428e-31   -30.846   -30.845     0.001     (0)  
+[14C](4)      7.837e-17
+   H[14C]O3-       6.330e-17   5.792e-17   -16.199   -16.237    -0.039     (0)  
+   [14C]O2         1.317e-17   1.319e-17   -16.880   -16.880     0.001     (0)  
+   CaH[14C]O3+     1.337e-18   1.226e-18   -17.874   -17.911    -0.037     (0)  
+   H[14C]O2[18O]-   1.263e-19   1.156e-19   -18.899   -18.937    -0.039     (0)  
+   H[14C]O[18O]O-   1.263e-19   1.156e-19   -18.899   -18.937    -0.039     (0)  
+   H[14C][18O]O2-   1.263e-19   1.156e-19   -18.899   -18.937    -0.039     (0)  
+   Ca[14C]O3       7.328e-20   7.340e-20   -19.135   -19.134     0.001     (0)  
+   [14C]O[18O]     5.478e-20   5.487e-20   -19.261   -19.261     0.001     (0)  
+   [14C]O3-2       3.759e-20   2.634e-20   -19.425   -19.579    -0.155     (0)  
+   CaH[14C]O2[18O]+   2.667e-21   2.447e-21   -20.574   -20.611    -0.037     (0)  
+   CaH[14C]O[18O]O+   2.667e-21   2.447e-21   -20.574   -20.611    -0.037     (0)  
+   CaH[14C][18O]O2+   2.667e-21   2.447e-21   -20.574   -20.611    -0.037     (0)  
+   Ca[14C]O2[18O]   4.386e-22   4.394e-22   -21.358   -21.357     0.001     (0)  
+   H[14C]O[18O]2-   2.520e-22   2.306e-22   -21.599   -21.637    -0.039     (0)  
+   H[14C][18O]2O-   2.520e-22   2.306e-22   -21.599   -21.637    -0.039     (0)  
+   H[14C][18O]O[18O]-   2.520e-22   2.306e-22   -21.599   -21.637    -0.039     (0)  
+   [14C]O2[18O]-2   2.250e-22   1.576e-22   -21.648   -21.802    -0.155     (0)  
 [18O](-2)     1.109e-01
    H2[18O]         1.108e-01   1.991e-03    -0.955    -2.701    -1.746     (0)  
-   HCO[18O]O-      9.382e-06   8.584e-06    -5.028    -5.066    -0.039     (0)  
-   HCO2[18O]-      9.382e-06   8.584e-06    -5.028    -5.066    -0.039     (0)  
-   HC[18O]O2-      9.382e-06   8.584e-06    -5.028    -5.066    -0.039     (0)  
-   CO[18O]         4.140e-06   4.147e-06    -5.383    -5.382     0.001     (0)  
-   CaHCO2[18O]+    1.981e-07   1.817e-07    -6.703    -6.741    -0.037     (0)  
-   CaHC[18O]O2+    1.981e-07   1.817e-07    -6.703    -6.741    -0.037     (0)  
-   CaHCO[18O]O+    1.981e-07   1.817e-07    -6.703    -6.741    -0.037     (0)  
+   HCO2[18O]-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
+   HCO[18O]O-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
+   HC[18O]O2-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
+   CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
+   CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
 [18O](0)      0.000e+00
-   O[18O]          0.000e+00   0.000e+00   -68.472   -68.472     0.001     (0)  
-   [18O]2          0.000e+00   0.000e+00   -71.473   -71.473     0.001     (0)  
+   O[18O]          0.000e+00   0.000e+00   -69.303   -69.302     0.001     (0)  
+   [18O]2          0.000e+00   0.000e+00   -72.304   -72.303     0.001     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
-  [13C][18O]2(g)   -8.85    -10.35   -1.50  [13C][18O]2
-  [13C]H4(g)      -17.71    -20.57   -2.86  [13C]H4
-  [13C]O2(g)       -3.48     -4.95   -1.47  [13C]O2
-  [13C]O[18O](g)   -5.86     -7.65   -1.79  [13C]O[18O]
-  [14C][18O]2(g)  -20.77    -22.28   -1.50  [14C][18O]2
-  [14C]H4(g)      -29.64    -32.50   -2.86  [14C]H4
+  [13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
+  [13C]H4(g)      -16.06    -18.92   -2.86  [13C]H4
+  [13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
+  [13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
+  [14C][18O]2(g)  -20.78    -22.28   -1.50  [14C][18O]2
+  [14C]H4(g)      -27.99    -30.85   -2.86  [14C]H4
   [14C]O2(g)      -15.41    -16.88   -1.47  [14C]O2
   [14C]O[18O](g)  -17.79    -19.58   -1.79  [14C]O[18O]
-  [18O]2(g)       -69.18    -71.47   -2.29  [18O]2
+  [18O]2(g)       -70.01    -72.30   -2.29  [18O]2
   C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
-  Ca[13C][18O]3(s) -10.01     -1.85    8.16  Ca[13C][18O]3
-  Ca[13C]O2[18O](s)  -4.16      3.55    7.71  Ca[13C]O2[18O]
-  Ca[13C]O3(s)     -1.95      6.25    8.20  Ca[13C]O3
-  Ca[13C]O[18O]2(s)  -6.85      0.85    7.69  Ca[13C]O[18O]2
-  Ca[14C][18O]3(s) -21.94    -13.78    8.15  Ca[14C][18O]3
-  Ca[14C]O2[18O](s) -16.08     -8.38    7.70  Ca[14C]O2[18O]
-  Ca[14C]O3(s)    -13.87     -5.68    8.19  Ca[14C]O3
-  Ca[14C]O[18O]2(s) -18.77    -11.08    7.69  Ca[14C]O[18O]2
+  Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
+  Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
+  Ca[13C]O3(s)     -1.96      6.24    8.20  Ca[13C]O3
+  Ca[13C]O[18O]2(s)  -6.86      0.84    7.69  Ca[13C]O[18O]2
+  Ca[14C][18O]3(s) -21.94    -13.79    8.15  Ca[14C][18O]3
+  Ca[14C]O2[18O](s) -16.09     -8.39    7.70  Ca[14C]O2[18O]
+  Ca[14C]O3(s)    -13.88     -5.69    8.19  Ca[14C]O3
+  Ca[14C]O[18O]2(s) -18.78    -11.09    7.69  Ca[14C]O[18O]2
   CaC[18O]3(s)     -8.07      0.09    8.16  CaC[18O]3
   CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
   CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
   Calcite          -0.01     -8.49   -8.48  CaCO3
-  CH4(g)          -15.77    -18.63   -2.86  CH4
+  CH4(g)          -14.11    -16.97   -2.86  CH4
   CO2(g)           -1.53     -3.00   -1.47  CO2
   CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-  H2(g)           -10.00    -13.15   -3.15  H2
+  H2(g)            -9.59    -12.74   -3.15  H2
   H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
   H2O(g)           -1.51     -0.00    1.51  H2O
-  O2(g)           -63.18    -66.07   -2.89  O2
-  O[18O](g)       -65.88    -68.77   -2.89  O[18O]
+  O2(g)           -64.01    -66.90   -2.89  O2
+  O[18O](g)       -66.71    -69.60   -2.89  O[18O]
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -15036,6 +14941,12 @@ Beginning of batch-reaction calculations.
 
 Reaction step 1.
 
+WARNING: Maximum iterations exceeded, 100
+
+WARNING: Numerical method failed with this set of convergence parameters.
+
+WARNING: Trying reduced tolerance 1e-16 ...
+
 Using solution 1.	Solution after simulation 60.
 Using solid solution assemblage 1.	With [14C]
 Using reaction 1.	
@@ -15078,39 +14989,39 @@ Calcite                                     5.00e-04
                           CaCO2[18O](s)     3.03e-06     3.03e-06     6.05e-03
                           CaCO[18O]2(s)     6.21e-09     6.21e-09     1.24e-05
                            CaC[18O]3(s)     4.25e-12     4.25e-12     8.50e-09
-                           Ca[13C]O3(s)     5.59e-06     5.59e-06     1.12e-02
-                      Ca[13C]O2[18O](s)     3.44e-08     3.44e-08     6.89e-05
-                      Ca[13C]O[18O]2(s)     7.07e-11     7.07e-11     1.41e-07
-                       Ca[13C][18O]3(s)     4.84e-14     4.84e-14     9.68e-11
-                           Ca[14C]O3(s)     6.17e-18     6.17e-18     1.23e-14
-                      Ca[14C]O2[18O](s)     3.80e-20     3.80e-20     7.60e-17
-                      Ca[14C]O[18O]2(s)     1.01e-27     1.01e-29     2.02e-24
-                       Ca[14C][18O]3(s)     1.01e-27     1.01e-29     2.02e-24
+                           Ca[13C]O3(s)     5.50e-06     5.50e-06     1.10e-02
+                      Ca[13C]O2[18O](s)     3.39e-08     3.39e-08     6.78e-05
+                      Ca[13C]O[18O]2(s)     6.96e-11     6.96e-11     1.39e-07
+                       Ca[13C][18O]3(s)     4.76e-14     4.76e-14     9.52e-11
+                           Ca[14C]O3(s)     6.12e-18     6.12e-18     1.22e-14
+                      Ca[14C]O2[18O](s)     3.77e-20     3.77e-20     7.53e-17
+                      Ca[14C]O[18O]2(s)     7.73e-23     7.73e-23     1.55e-19
+                       Ca[14C][18O]3(s)     5.29e-26     5.19e-26     1.06e-22
 
 --------------------------------Isotope Ratios---------------------------------
 
             Isotope Ratio	       Ratio	    Input Units
 
-     R(18O)              	 1.99520e-03	        -4.9891  permil    
-     R(13C)              	 1.13459e-02	         14.818  permil    
-     R(14C)              	 1.24648e-14	           1.06  pmc       
-     R(18O) H2O(l)       	 1.99519e-03	        -4.9906  permil    
+     R(18O)              	 1.99520e-03	        -4.9887  permil    
+     R(13C)              	 1.11622e-02	        -1.6109  permil    
+     R(14C)              	 1.23626e-14	         1.0513  pmc       
+     R(18O) H2O(l)       	 1.99519e-03	        -4.9902  permil    
      R(18O) OH-          	 1.92123e-03	        -41.878  permil    
-     R(18O) H3O+         	 2.04133e-03	         18.017  permil    
-     R(13C) CO2(aq)      	 1.12647e-02	         7.5551  permil    
-     R(14C) CO2(aq)      	 1.22869e-14	         1.0449  pmc       
-     R(18O) CO2(aq)      	 2.07916e-03	         36.883  permil    
-     R(18O) HCO3-        	 1.99519e-03	        -4.9906  permil    
-     R(13C) HCO3-        	 1.13627e-02	         16.321  permil    
-     R(14C) HCO3-        	 1.25016e-14	         1.0632  pmc       
-     R(18O) CO3-2        	 1.99519e-03	        -4.9906  permil    
-     R(13C) CO3-2        	 1.13464e-02	         14.862  permil    
-     R(14C) CO3-2        	 1.24657e-14	         1.0601  pmc       
-     R(13C) CH4(aq)      	 1.12647e-02	         7.5551  permil    
-     R(14C) CH4(aq)      	 1.22869e-14	         1.0449  pmc       
-     R(18O) Calcite      	 2.05263e-03	         23.656  permil    
-     R(13C) Calcite      	 1.13852e-02	         18.334  permil    
-     R(14C) Calcite      	 1.25510e-14	         1.0674  pmc       
+     R(18O) H3O+         	 2.04133e-03	         18.018  permil    
+     R(13C) CO2(aq)      	 1.10823e-02	         -8.756  permil    
+     R(14C) CO2(aq)      	 1.21861e-14	         1.0363  pmc       
+     R(18O) CO2(aq)      	 2.07916e-03	         36.884  permil    
+     R(18O) HCO3-        	 1.99519e-03	        -4.9902  permil    
+     R(13C) HCO3-        	 1.11787e-02	       -0.13228  permil    
+     R(14C) HCO3-        	 1.23991e-14	         1.0544  pmc       
+     R(18O) CO3-2        	 1.99519e-03	        -4.9902  permil    
+     R(13C) CO3-2        	 1.11627e-02	        -1.5672  permil    
+     R(14C) CO3-2        	 1.23635e-14	         1.0514  pmc       
+     R(13C) CH4(aq)      	 1.10823e-02	         -8.756  permil    
+     R(14C) CH4(aq)      	 1.21861e-14	         1.0363  pmc       
+     R(18O) Calcite      	 2.05264e-03	         23.656  permil    
+     R(13C) Calcite      	 1.12009e-02	         1.8481  permil    
+     R(14C) Calcite      	 1.24483e-14	         1.0586  pmc       
 
 --------------------------------Isotope Alphas---------------------------------
 
@@ -15121,159 +15032,159 @@ Calcite                                     5.00e-04
 Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
 Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
 Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1    1.1102e-12             0
+Alpha 18O HCO3-/H2O(l)                            1   -7.4385e-12             0
 Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
 Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1   -1.6618e-09             0
+Alpha 18O CO3-2/H2O(l)                            1   -1.7426e-09             0
 Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
 Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
-Alpha 13C CH4(aq)/CO2(aq)                         1    7.1054e-12             0
-Alpha 14C CH4(aq)/CO2(aq)                         1   -2.9976e-12             0
+Alpha 13C CH4(aq)/CO2(aq)                         1   -3.7748e-12             0
+Alpha 14C CH4(aq)/CO2(aq)                         1    4.4409e-12             0
 Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
 Alpha 13C Calcite/CO2(aq)                    1.0107        10.641        10.641
-Alpha 14C Calcite/CO2(aq)                    1.0215        21.269        21.282
+Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 
 -----------------------------Solution composition------------------------------
 
 	Elements           Molality       Moles
 
-	C                 5.839e-03   5.822e-03
+	C                 5.840e-03   5.823e-03
 	Ca                2.451e-03   2.444e-03
-	[13C]             6.625e-05   6.605e-05
-	[14C]             7.278e-17   7.257e-17
+	[13C]             6.518e-05   6.499e-05
+	[14C]             7.219e-17   7.198e-17
 	[18O]             1.109e-01   1.106e-01
 
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.989      Charge balance
-                                       pe  =  -1.708      Adjusted to redox equilibrium
+                                       pe  =  -2.201      Adjusted to redox equilibrium
                         Activity of water  =   0.998
                  Ionic strength (mol/kgw)  =   7.138e-03
                        Mass of water (kg)  =   9.971e-01
                  Total alkalinity (eq/kg)  =   4.902e-03
-                       Total CO2 (mol/kg)  =   5.839e-03
-                         Temperature (�C)  =  25.00
-                  Electrical balance (eq)  =   3.451e-13
+                       Total CO2 (mol/kg)  =   5.840e-03
+                         Temperature (°C)  =  25.00
+                  Electrical balance (eq)  =   3.317e-13
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
-                               Iterations  =  44
+                               Iterations  = 128 (229 overall)
                                   Total H  = 1.110126e+02
                                   Total O  = 5.540996e+01
 
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm�/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
    H3O+            1.111e-07   1.027e-07    -6.954    -6.989    -0.034      0.00
    OH-             1.063e-07   9.713e-08    -6.973    -7.013    -0.039     (0)  
    H2O             5.556e+01   9.980e-01     1.745    -0.001     0.000     18.07
-C(-4)         1.432e-21
-   CH4             1.432e-21   1.435e-21   -20.844   -20.843     0.001     (0)  
-C(4)          5.839e-03
-   HCO3-           4.703e-03   4.302e-03    -2.328    -2.366    -0.039     (0)  
-   CO2             9.956e-04   9.972e-04    -3.002    -3.001     0.001     (0)  
-   CaHCO3+         9.930e-05   9.109e-05    -4.003    -4.041    -0.037     (0)  
-   HCO2[18O]-      9.383e-06   8.584e-06    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-      9.383e-06   8.584e-06    -5.028    -5.066    -0.039     (0)  
-   HC[18O]O2-      9.383e-06   8.584e-06    -5.028    -5.066    -0.039     (0)  
-   CaCO3           5.459e-06   5.468e-06    -5.263    -5.262     0.001     (0)  
-   CO[18O]         4.140e-06   4.147e-06    -5.383    -5.382     0.001     (0)  
+C(-4)         1.246e-17
+   CH4             1.246e-17   1.248e-17   -16.905   -16.904     0.001     (0)  
+C(4)          5.840e-03
+   HCO3-           4.703e-03   4.303e-03    -2.328    -2.366    -0.039     (0)  
+   CO2             9.958e-04   9.974e-04    -3.002    -3.001     0.001     (0)  
+   CaHCO3+         9.932e-05   9.111e-05    -4.003    -4.040    -0.037     (0)  
+   HCO2[18O]-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
+   HCO[18O]O-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
+   HC[18O]O2-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
+   CaCO3           5.460e-06   5.469e-06    -5.263    -5.262     0.001     (0)  
+   CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CO3-2           2.801e-06   1.962e-06    -5.553    -5.707    -0.155     (0)  
-   CaHCO2[18O]+    1.981e-07   1.817e-07    -6.703    -6.741    -0.037     (0)  
-   CaHCO[18O]O+    1.981e-07   1.817e-07    -6.703    -6.741    -0.037     (0)  
-   CaHC[18O]O2+    1.981e-07   1.817e-07    -6.703    -6.741    -0.037     (0)  
-   CaCO2[18O]      3.268e-08   3.273e-08    -7.486    -7.485     0.001     (0)  
-   HC[18O]2O-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
+   CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
    HCO[18O]2-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
+   HC[18O]2O-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
-   CO2[18O]-2      1.676e-08   1.174e-08    -7.776    -7.930    -0.155     (0)  
+   CO2[18O]-2      1.677e-08   1.175e-08    -7.776    -7.930    -0.155     (0)  
 Ca            2.451e-03
    Ca+2            2.345e-03   1.659e-03    -2.630    -2.780    -0.150     (0)  
-   CaHCO3+         9.930e-05   9.109e-05    -4.003    -4.041    -0.037     (0)  
-   CaCO3           5.459e-06   5.468e-06    -5.263    -5.262     0.001     (0)  
-   CaH[13C]O3+     1.128e-06   1.035e-06    -5.948    -5.985    -0.037     (0)  
-   CaHCO2[18O]+    1.981e-07   1.817e-07    -6.703    -6.741    -0.037     (0)  
-   CaHC[18O]O2+    1.981e-07   1.817e-07    -6.703    -6.741    -0.037     (0)  
-   CaHCO[18O]O+    1.981e-07   1.817e-07    -6.703    -6.741    -0.037     (0)  
-   Ca[13C]O3       6.195e-08   6.205e-08    -7.208    -7.207     0.001     (0)  
-   CaCO2[18O]      3.268e-08   3.273e-08    -7.486    -7.485     0.001     (0)  
-H(0)          3.907e-14
-   H2              1.953e-14   1.956e-14   -13.709   -13.709     0.001     (0)  
+   CaHCO3+         9.932e-05   9.111e-05    -4.003    -4.040    -0.037     (0)  
+   CaCO3           5.460e-06   5.469e-06    -5.263    -5.262     0.001     (0)  
+   CaH[13C]O3+     1.110e-06   1.018e-06    -5.955    -5.992    -0.037     (0)  
+   CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   Ca[13C]O3       6.095e-08   6.105e-08    -7.215    -7.214     0.001     (0)  
+   CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
+H(0)          3.772e-13
+   H2              1.886e-13   1.889e-13   -12.724   -12.724     0.001     (0)  
 O(0)          0.000e+00
-   O2              0.000e+00   0.000e+00   -64.965   -64.965     0.001     (0)  
-   O[18O]          0.000e+00   0.000e+00   -67.364   -67.364     0.001     (0)  
-[13C](-4)     1.613e-23
-   [13C]H4         1.613e-23   1.616e-23   -22.792   -22.792     0.001     (0)  
-[13C](4)      6.625e-05
-   H[13C]O3-       5.343e-05   4.888e-05    -4.272    -4.311    -0.039     (0)  
-   [13C]O2         1.122e-05   1.123e-05    -4.950    -4.949     0.001     (0)  
-   CaH[13C]O3+     1.128e-06   1.035e-06    -5.948    -5.985    -0.037     (0)  
-   H[13C]O2[18O]-   1.066e-07   9.753e-08    -6.972    -7.011    -0.039     (0)  
-   H[13C]O[18O]O-   1.066e-07   9.753e-08    -6.972    -7.011    -0.039     (0)  
-   H[13C][18O]O2-   1.066e-07   9.753e-08    -6.972    -7.011    -0.039     (0)  
-   Ca[13C]O3       6.195e-08   6.205e-08    -7.208    -7.207     0.001     (0)  
-   [13C]O[18O]     4.664e-08   4.671e-08    -7.331    -7.331     0.001     (0)  
-   [13C]O3-2       3.178e-08   2.226e-08    -7.498    -7.652    -0.155     (0)  
-   CaH[13C][18O]O2+   2.251e-09   2.065e-09    -8.648    -8.685    -0.037     (0)  
-   CaH[13C]O2[18O]+   2.251e-09   2.065e-09    -8.648    -8.685    -0.037     (0)  
-   CaH[13C]O[18O]O+   2.251e-09   2.065e-09    -8.648    -8.685    -0.037     (0)  
-   Ca[13C]O2[18O]   3.708e-10   3.714e-10    -9.431    -9.430     0.001     (0)  
-   H[13C][18O]O[18O]-   2.127e-10   1.946e-10    -9.672    -9.711    -0.039     (0)  
-   H[13C]O[18O]2-   2.127e-10   1.946e-10    -9.672    -9.711    -0.039     (0)  
-   H[13C][18O]2O-   2.127e-10   1.946e-10    -9.672    -9.711    -0.039     (0)  
-   [13C]O2[18O]-2   1.902e-10   1.332e-10    -9.721    -9.875    -0.155     (0)  
-[14C](-4)     1.760e-35
-   [14C]H4         1.760e-35   1.763e-35   -34.755   -34.754     0.001     (0)  
-[14C](4)      7.278e-17
-   H[14C]O3-       5.879e-17   5.378e-17   -16.231   -16.269    -0.039     (0)  
-   [14C]O2         1.223e-17   1.225e-17   -16.912   -16.912     0.001     (0)  
-   CaH[14C]O3+     1.241e-18   1.139e-18   -17.906   -17.944    -0.037     (0)  
-   H[14C][18O]O2-   1.173e-19   1.073e-19   -18.931   -18.969    -0.039     (0)  
-   H[14C]O2[18O]-   1.173e-19   1.073e-19   -18.931   -18.969    -0.039     (0)  
-   H[14C]O[18O]O-   1.173e-19   1.073e-19   -18.931   -18.969    -0.039     (0)  
-   Ca[14C]O3       6.806e-20   6.817e-20   -19.167   -19.166     0.001     (0)  
-   [14C]O[18O]     5.087e-20   5.095e-20   -19.294   -19.293     0.001     (0)  
-   [14C]O3-2       3.491e-20   2.446e-20   -19.457   -19.612    -0.155     (0)  
-   CaH[14C]O[18O]O+   2.477e-21   2.272e-21   -20.606   -20.644    -0.037     (0)  
-   CaH[14C]O2[18O]+   2.477e-21   2.272e-21   -20.606   -20.644    -0.037     (0)  
-   CaH[14C][18O]O2+   2.477e-21   2.272e-21   -20.606   -20.644    -0.037     (0)  
-   Ca[14C]O2[18O]   4.074e-22   4.080e-22   -21.390   -21.389     0.001     (0)  
-   H[14C][18O]O[18O]-   2.340e-22   2.141e-22   -21.631   -21.669    -0.039     (0)  
-   H[14C][18O]2O-   2.340e-22   2.141e-22   -21.631   -21.669    -0.039     (0)  
-   H[14C]O[18O]2-   2.340e-22   2.141e-22   -21.631   -21.669    -0.039     (0)  
-   [14C]O2[18O]-2   2.090e-22   1.464e-22   -21.680   -21.834    -0.155     (0)  
+   O2              0.000e+00   0.000e+00   -66.935   -66.934     0.001     (0)  
+   O[18O]          0.000e+00   0.000e+00   -69.334   -69.333     0.001     (0)  
+[13C](-4)     1.381e-19
+   [13C]H4         1.381e-19   1.383e-19   -18.860   -18.859     0.001     (0)  
+[13C](4)      6.518e-05
+   H[13C]O3-       5.258e-05   4.810e-05    -4.279    -4.318    -0.039     (0)  
+   [13C]O2         1.104e-05   1.105e-05    -4.957    -4.956     0.001     (0)  
+   CaH[13C]O3+     1.110e-06   1.018e-06    -5.955    -5.992    -0.037     (0)  
+   H[13C]O2[18O]-   1.049e-07   9.597e-08    -6.979    -7.018    -0.039     (0)  
+   H[13C]O[18O]O-   1.049e-07   9.597e-08    -6.979    -7.018    -0.039     (0)  
+   H[13C][18O]O2-   1.049e-07   9.597e-08    -6.979    -7.018    -0.039     (0)  
+   Ca[13C]O3       6.095e-08   6.105e-08    -7.215    -7.214     0.001     (0)  
+   [13C]O[18O]     4.589e-08   4.597e-08    -7.338    -7.338     0.001     (0)  
+   [13C]O3-2       3.127e-08   2.190e-08    -7.505    -7.659    -0.155     (0)  
+   CaH[13C]O2[18O]+   2.215e-09   2.032e-09    -8.655    -8.692    -0.037     (0)  
+   CaH[13C]O[18O]O+   2.215e-09   2.032e-09    -8.655    -8.692    -0.037     (0)  
+   CaH[13C][18O]O2+   2.215e-09   2.032e-09    -8.655    -8.692    -0.037     (0)  
+   Ca[13C]O2[18O]   3.648e-10   3.654e-10    -9.438    -9.437     0.001     (0)  
+   H[13C]O[18O]2-   2.093e-10   1.915e-10    -9.679    -9.718    -0.039     (0)  
+   H[13C][18O]2O-   2.093e-10   1.915e-10    -9.679    -9.718    -0.039     (0)  
+   H[13C][18O]O[18O]-   2.093e-10   1.915e-10    -9.679    -9.718    -0.039     (0)  
+   [13C]O2[18O]-2   1.872e-10   1.311e-10    -9.728    -9.882    -0.155     (0)  
+[14C](-4)     1.518e-31
+   [14C]H4         1.518e-31   1.521e-31   -30.819   -30.818     0.001     (0)  
+[14C](4)      7.219e-17
+   H[14C]O3-       5.832e-17   5.335e-17   -16.234   -16.273    -0.039     (0)  
+   [14C]O2         1.213e-17   1.215e-17   -16.916   -16.915     0.001     (0)  
+   CaH[14C]O3+     1.231e-18   1.130e-18   -17.910   -17.947    -0.037     (0)  
+   H[14C]O2[18O]-   1.164e-19   1.065e-19   -18.934   -18.973    -0.039     (0)  
+   H[14C]O[18O]O-   1.164e-19   1.065e-19   -18.934   -18.973    -0.039     (0)  
+   H[14C][18O]O2-   1.164e-19   1.065e-19   -18.934   -18.973    -0.039     (0)  
+   Ca[14C]O3       6.751e-20   6.762e-20   -19.171   -19.170     0.001     (0)  
+   [14C]O[18O]     5.046e-20   5.054e-20   -19.297   -19.296     0.001     (0)  
+   [14C]O3-2       3.463e-20   2.426e-20   -19.461   -19.615    -0.155     (0)  
+   CaH[14C]O2[18O]+   2.457e-21   2.254e-21   -20.610   -20.647    -0.037     (0)  
+   CaH[14C]O[18O]O+   2.457e-21   2.254e-21   -20.610   -20.647    -0.037     (0)  
+   CaH[14C][18O]O2+   2.457e-21   2.254e-21   -20.610   -20.647    -0.037     (0)  
+   Ca[14C]O2[18O]   4.041e-22   4.048e-22   -21.394   -21.393     0.001     (0)  
+   H[14C]O[18O]2-   2.322e-22   2.124e-22   -21.634   -21.673    -0.039     (0)  
+   H[14C][18O]2O-   2.322e-22   2.124e-22   -21.634   -21.673    -0.039     (0)  
+   H[14C][18O]O[18O]-   2.322e-22   2.124e-22   -21.634   -21.673    -0.039     (0)  
+   [14C]O2[18O]-2   2.073e-22   1.452e-22   -21.683   -21.838    -0.155     (0)  
 [18O](-2)     1.109e-01
    H2[18O]         1.108e-01   1.991e-03    -0.955    -2.701    -1.746     (0)  
-   HCO[18O]O-      9.383e-06   8.584e-06    -5.028    -5.066    -0.039     (0)  
-   HCO2[18O]-      9.383e-06   8.584e-06    -5.028    -5.066    -0.039     (0)  
-   HC[18O]O2-      9.383e-06   8.584e-06    -5.028    -5.066    -0.039     (0)  
-   CO[18O]         4.140e-06   4.147e-06    -5.383    -5.382     0.001     (0)  
-   CaHCO2[18O]+    1.981e-07   1.817e-07    -6.703    -6.741    -0.037     (0)  
-   CaHCO[18O]O+    1.981e-07   1.817e-07    -6.703    -6.741    -0.037     (0)  
-   CaHC[18O]O2+    1.981e-07   1.817e-07    -6.703    -6.741    -0.037     (0)  
+   HCO2[18O]-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
+   HCO[18O]O-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
+   HC[18O]O2-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
+   CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
+   CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
 [18O](0)      0.000e+00
-   O[18O]          0.000e+00   0.000e+00   -67.364   -67.364     0.001     (0)  
-   [18O]2          0.000e+00   0.000e+00   -70.365   -70.365     0.001     (0)  
+   O[18O]          0.000e+00   0.000e+00   -69.334   -69.333     0.001     (0)  
+   [18O]2          0.000e+00   0.000e+00   -72.335   -72.334     0.001     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
-  [13C][18O]2(g)   -8.85    -10.35   -1.50  [13C][18O]2
-  [13C]H4(g)      -19.93    -22.79   -2.86  [13C]H4
-  [13C]O2(g)       -3.48     -4.95   -1.47  [13C]O2
-  [13C]O[18O](g)   -5.86     -7.65   -1.79  [13C]O[18O]
-  [14C][18O]2(g)  -20.81    -22.31   -1.50  [14C][18O]2
-  [14C]H4(g)      -31.89    -34.75   -2.86  [14C]H4
-  [14C]O2(g)      -15.44    -16.91   -1.47  [14C]O2
-  [14C]O[18O](g)  -17.82    -19.61   -1.79  [14C]O[18O]
-  [18O]2(g)       -68.07    -70.36   -2.29  [18O]2
+  [13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
+  [13C]H4(g)      -16.00    -18.86   -2.86  [13C]H4
+  [13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
+  [13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
+  [14C][18O]2(g)  -20.81    -22.32   -1.50  [14C][18O]2
+  [14C]H4(g)      -27.96    -30.82   -2.86  [14C]H4
+  [14C]O2(g)      -15.45    -16.92   -1.47  [14C]O2
+  [14C]O[18O](g)  -17.83    -19.62   -1.79  [14C]O[18O]
+  [18O]2(g)       -70.04    -72.33   -2.29  [18O]2
   C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
-  Ca[13C][18O]3(s) -10.01     -1.86    8.16  Ca[13C][18O]3
-  Ca[13C]O2[18O](s)  -4.16      3.55    7.71  Ca[13C]O2[18O]
-  Ca[13C]O3(s)     -1.95      6.25    8.20  Ca[13C]O3
-  Ca[13C]O[18O]2(s)  -6.85      0.84    7.69  Ca[13C]O[18O]2
-  Ca[14C][18O]3(s) -21.97    -13.82    8.15  Ca[14C][18O]3
+  Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
+  Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
+  Ca[13C]O3(s)     -1.96      6.24    8.20  Ca[13C]O3
+  Ca[13C]O[18O]2(s)  -6.86      0.84    7.69  Ca[13C]O[18O]2
+  Ca[14C][18O]3(s) -21.98    -13.82    8.15  Ca[14C][18O]3
   Ca[14C]O2[18O](s) -16.12     -8.42    7.70  Ca[14C]O2[18O]
   Ca[14C]O3(s)    -13.91     -5.72    8.19  Ca[14C]O3
   Ca[14C]O[18O]2(s) -18.81    -11.12    7.69  Ca[14C]O[18O]2
@@ -15281,14 +15192,14 @@ O(0)          0.000e+00
   CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
   CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
   Calcite          -0.01     -8.49   -8.48  CaCO3
-  CH4(g)          -17.98    -20.84   -2.86  CH4
+  CH4(g)          -14.04    -16.90   -2.86  CH4
   CO2(g)           -1.53     -3.00   -1.47  CO2
   CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-  H2(g)           -10.56    -13.71   -3.15  H2
+  H2(g)            -9.57    -12.72   -3.15  H2
   H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
   H2O(g)           -1.51     -0.00    1.51  H2O
-  O2(g)           -62.07    -64.96   -2.89  O2
-  O[18O](g)       -64.77    -67.66   -2.89  O[18O]
+  O2(g)           -64.04    -66.93   -2.89  O2
+  O[18O](g)       -66.74    -69.63   -2.89  O[18O]
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -15360,39 +15271,39 @@ Calcite                                     5.00e-04
                           CaCO2[18O](s)     3.03e-06     3.03e-06     6.05e-03
                           CaCO[18O]2(s)     6.21e-09     6.21e-09     1.24e-05
                            CaC[18O]3(s)     4.25e-12     4.25e-12     8.50e-09
-                           Ca[13C]O3(s)     5.59e-06     5.59e-06     1.12e-02
-                      Ca[13C]O2[18O](s)     3.44e-08     3.44e-08     6.88e-05
-                      Ca[13C]O[18O]2(s)     7.06e-11     7.06e-11     1.41e-07
-                       Ca[13C][18O]3(s)     4.83e-14     4.83e-14     9.66e-11
-                           Ca[14C]O3(s)     5.68e-18     5.68e-18     1.14e-14
-                      Ca[14C]O2[18O](s)     3.50e-20     3.50e-20     7.00e-17
-                      Ca[14C]O[18O]2(s)     1.00e-27     0.00e+00     2.00e-24
-                       Ca[14C][18O]3(s)     1.00e-27     0.00e+00     2.00e-24
+                           Ca[13C]O3(s)     5.50e-06     5.50e-06     1.10e-02
+                      Ca[13C]O2[18O](s)     3.39e-08     3.39e-08     6.78e-05
+                      Ca[13C]O[18O]2(s)     6.96e-11     6.96e-11     1.39e-07
+                       Ca[13C][18O]3(s)     4.76e-14     4.76e-14     9.52e-11
+                           Ca[14C]O3(s)     5.64e-18     5.64e-18     1.13e-14
+                      Ca[14C]O2[18O](s)     3.47e-20     3.47e-20     6.94e-17
+                      Ca[14C]O[18O]2(s)     7.12e-23     7.12e-23     1.42e-19
+                       Ca[14C][18O]3(s)     4.87e-26     4.77e-26     9.75e-23
 
 --------------------------------Isotope Ratios---------------------------------
 
             Isotope Ratio	       Ratio	    Input Units
 
-     R(18O)              	 1.99520e-03	        -4.9889  permil    
-     R(13C)              	 1.13316e-02	         13.545  permil    
-     R(14C)              	 1.14827e-14	        0.97652  pmc       
-     R(18O) H2O(l)       	 1.99519e-03	        -4.9904  permil    
-     R(18O) OH-          	 1.92123e-03	        -41.878  permil    
-     R(18O) H3O+         	 2.04133e-03	         18.017  permil    
-     R(13C) CO2(aq)      	 1.12505e-02	         6.2915  permil    
-     R(14C) CO2(aq)      	 1.13188e-14	        0.96258  pmc       
+     R(18O)              	 1.99520e-03	        -4.9886  permil    
+     R(13C)              	 1.11624e-02	        -1.5934  permil    
+     R(14C)              	 1.13888e-14	        0.96852  pmc       
+     R(18O) H2O(l)       	 1.99519e-03	        -4.9901  permil    
+     R(18O) OH-          	 1.92123e-03	        -41.877  permil    
+     R(18O) H3O+         	 2.04133e-03	         18.018  permil    
+     R(13C) CO2(aq)      	 1.10825e-02	        -8.7386  permil    
+     R(14C) CO2(aq)      	 1.12262e-14	         0.9547  pmc       
      R(18O) CO2(aq)      	 2.07916e-03	         36.884  permil    
-     R(18O) HCO3-        	 1.99519e-03	        -4.9904  permil    
-     R(13C) HCO3-        	 1.13484e-02	         15.046  permil    
-     R(14C) HCO3-        	 1.15166e-14	         0.9794  pmc       
-     R(18O) CO3-2        	 1.99519e-03	        -4.9904  permil    
-     R(13C) CO3-2        	 1.13321e-02	         13.589  permil    
-     R(14C) CO3-2        	 1.14836e-14	        0.97659  pmc       
-     R(13C) CH4(aq)      	 1.12505e-02	         6.2915  permil    
-     R(14C) CH4(aq)      	 1.13188e-14	        0.96258  pmc       
-     R(18O) Calcite      	 2.05263e-03	         23.656  permil    
-     R(13C) Calcite      	 1.13709e-02	         17.057  permil    
-     R(14C) Calcite      	 1.15622e-14	        0.98327  pmc       
+     R(18O) HCO3-        	 1.99519e-03	        -4.9901  permil    
+     R(13C) HCO3-        	 1.11789e-02	       -0.11474  permil    
+     R(14C) HCO3-        	 1.14224e-14	        0.97139  pmc       
+     R(18O) CO3-2        	 1.99519e-03	        -4.9901  permil    
+     R(13C) CO3-2        	 1.11629e-02	        -1.5497  permil    
+     R(14C) CO3-2        	 1.13896e-14	         0.9686  pmc       
+     R(13C) CH4(aq)      	 1.10825e-02	        -8.7386  permil    
+     R(14C) CH4(aq)      	 1.12262e-14	         0.9547  pmc       
+     R(18O) Calcite      	 2.05264e-03	         23.656  permil    
+     R(13C) Calcite      	 1.12011e-02	         1.8657  permil    
+     R(14C) Calcite      	 1.14677e-14	        0.97524  pmc       
 
 --------------------------------Isotope Alphas---------------------------------
 
@@ -15403,174 +15314,174 @@ Calcite                                     5.00e-04
 Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
 Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
 Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1    -4.996e-12             0
+Alpha 18O HCO3-/H2O(l)                            1   -6.5503e-12             0
 Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
 Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1    -1.507e-09             0
+Alpha 18O CO3-2/H2O(l)                            1   -1.5726e-09             0
 Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
 Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
-Alpha 13C CH4(aq)/CO2(aq)                         1   -1.1102e-11             0
-Alpha 14C CH4(aq)/CO2(aq)                         1   -1.1102e-12             0
+Alpha 13C CH4(aq)/CO2(aq)                         1   -8.1046e-12             0
+Alpha 14C CH4(aq)/CO2(aq)                         1   -6.2172e-12             0
 Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
 Alpha 13C Calcite/CO2(aq)                    1.0107        10.641        10.641
-Alpha 14C Calcite/CO2(aq)                    1.0215        21.269        21.282
+Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 
 -----------------------------Solution composition------------------------------
 
 	Elements           Molality       Moles
 
-	C                 5.839e-03   5.822e-03
+	C                 5.840e-03   5.823e-03
 	Ca                2.451e-03   2.444e-03
-	[13C]             6.616e-05   6.597e-05
-	[14C]             6.705e-17   6.685e-17
+	[13C]             6.519e-05   6.500e-05
+	[14C]             6.651e-17   6.631e-17
 	[18O]             1.109e-01   1.106e-01
 
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.989      Charge balance
-                                       pe  =  -1.830      Adjusted to redox equilibrium
+                                       pe  =  -2.198      Adjusted to redox equilibrium
                         Activity of water  =   0.998
                  Ionic strength (mol/kgw)  =   7.138e-03
                        Mass of water (kg)  =   9.971e-01
                  Total alkalinity (eq/kg)  =   4.902e-03
-                       Total CO2 (mol/kg)  =   5.839e-03
-                         Temperature (�C)  =  25.00
-                  Electrical balance (eq)  =   3.451e-13
+                       Total CO2 (mol/kg)  =   5.840e-03
+                         Temperature (°C)  =  25.00
+                  Electrical balance (eq)  =   3.317e-13
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
-                               Iterations  = 117 (218 overall)
+                               Iterations  =  97 (198 overall)
                                   Total H  = 1.110126e+02
                                   Total O  = 5.540996e+01
 
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm�/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
    H3O+            1.111e-07   1.027e-07    -6.954    -6.989    -0.034      0.00
    OH-             1.063e-07   9.713e-08    -6.973    -7.013    -0.039     (0)  
    H2O             5.556e+01   9.980e-01     1.745    -0.001     0.000     18.07
-C(-4)         1.354e-20
-   CH4             1.354e-20   1.356e-20   -19.868   -19.868     0.001     (0)  
-C(4)          5.839e-03
-   HCO3-           4.703e-03   4.302e-03    -2.328    -2.366    -0.039     (0)  
-   CO2             9.956e-04   9.973e-04    -3.002    -3.001     0.001     (0)  
-   CaHCO3+         9.930e-05   9.110e-05    -4.003    -4.041    -0.037     (0)  
-   HCO[18O]O-      9.383e-06   8.584e-06    -5.028    -5.066    -0.039     (0)  
-   HC[18O]O2-      9.383e-06   8.584e-06    -5.028    -5.066    -0.039     (0)  
-   HCO2[18O]-      9.383e-06   8.584e-06    -5.028    -5.066    -0.039     (0)  
+C(-4)         1.184e-17
+   CH4             1.184e-17   1.185e-17   -16.927   -16.926     0.001     (0)  
+C(4)          5.840e-03
+   HCO3-           4.703e-03   4.303e-03    -2.328    -2.366    -0.039     (0)  
+   CO2             9.958e-04   9.974e-04    -3.002    -3.001     0.001     (0)  
+   CaHCO3+         9.932e-05   9.111e-05    -4.003    -4.040    -0.037     (0)  
+   HCO2[18O]-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
+   HCO[18O]O-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
+   HC[18O]O2-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
    CaCO3           5.460e-06   5.469e-06    -5.263    -5.262     0.001     (0)  
-   CO[18O]         4.140e-06   4.147e-06    -5.383    -5.382     0.001     (0)  
+   CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CO3-2           2.801e-06   1.962e-06    -5.553    -5.707    -0.155     (0)  
-   CaHCO2[18O]+    1.981e-07   1.818e-07    -6.703    -6.741    -0.037     (0)  
-   CaHC[18O]O2+    1.981e-07   1.818e-07    -6.703    -6.741    -0.037     (0)  
-   CaHCO[18O]O+    1.981e-07   1.818e-07    -6.703    -6.741    -0.037     (0)  
-   CaCO2[18O]      3.268e-08   3.273e-08    -7.486    -7.485     0.001     (0)  
-   HC[18O]2O-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
+   CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
    HCO[18O]2-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
+   HC[18O]2O-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
-   CO2[18O]-2      1.676e-08   1.174e-08    -7.776    -7.930    -0.155     (0)  
+   CO2[18O]-2      1.677e-08   1.175e-08    -7.776    -7.930    -0.155     (0)  
 Ca            2.451e-03
    Ca+2            2.345e-03   1.659e-03    -2.630    -2.780    -0.150     (0)  
-   CaHCO3+         9.930e-05   9.110e-05    -4.003    -4.041    -0.037     (0)  
+   CaHCO3+         9.932e-05   9.111e-05    -4.003    -4.040    -0.037     (0)  
    CaCO3           5.460e-06   5.469e-06    -5.263    -5.262     0.001     (0)  
-   CaH[13C]O3+     1.127e-06   1.034e-06    -5.948    -5.986    -0.037     (0)  
-   CaHCO2[18O]+    1.981e-07   1.818e-07    -6.703    -6.741    -0.037     (0)  
-   CaHC[18O]O2+    1.981e-07   1.818e-07    -6.703    -6.741    -0.037     (0)  
-   CaHCO[18O]O+    1.981e-07   1.818e-07    -6.703    -6.741    -0.037     (0)  
-   Ca[13C]O3       6.187e-08   6.197e-08    -7.209    -7.208     0.001     (0)  
-   CaCO2[18O]      3.268e-08   3.273e-08    -7.486    -7.485     0.001     (0)  
-H(0)          6.850e-14
-   H2              3.425e-14   3.431e-14   -13.465   -13.465     0.001     (0)  
+   CaH[13C]O3+     1.110e-06   1.019e-06    -5.955    -5.992    -0.037     (0)  
+   CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   Ca[13C]O3       6.095e-08   6.105e-08    -7.215    -7.214     0.001     (0)  
+   CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
+H(0)          3.724e-13
+   H2              1.862e-13   1.865e-13   -12.730   -12.729     0.001     (0)  
 O(0)          0.000e+00
-   O2              0.000e+00   0.000e+00   -65.453   -65.453     0.001     (0)  
-   O[18O]          0.000e+00   0.000e+00   -67.852   -67.852     0.001     (0)  
-[13C](-4)     1.523e-22
-   [13C]H4         1.523e-22   1.526e-22   -21.817   -21.816     0.001     (0)  
-[13C](4)      6.616e-05
-   H[13C]O3-       5.337e-05   4.882e-05    -4.273    -4.311    -0.039     (0)  
-   [13C]O2         1.120e-05   1.122e-05    -4.951    -4.950     0.001     (0)  
-   CaH[13C]O3+     1.127e-06   1.034e-06    -5.948    -5.986    -0.037     (0)  
-   H[13C]O[18O]O-   1.065e-07   9.741e-08    -6.973    -7.011    -0.039     (0)  
-   H[13C][18O]O2-   1.065e-07   9.741e-08    -6.973    -7.011    -0.039     (0)  
-   H[13C]O2[18O]-   1.065e-07   9.741e-08    -6.973    -7.011    -0.039     (0)  
-   Ca[13C]O3       6.187e-08   6.197e-08    -7.209    -7.208     0.001     (0)  
-   [13C]O[18O]     4.658e-08   4.666e-08    -7.332    -7.331     0.001     (0)  
-   [13C]O3-2       3.174e-08   2.223e-08    -7.498    -7.653    -0.155     (0)  
-   CaH[13C]O2[18O]+   2.248e-09   2.063e-09    -8.648    -8.686    -0.037     (0)  
-   CaH[13C]O[18O]O+   2.248e-09   2.063e-09    -8.648    -8.686    -0.037     (0)  
-   CaH[13C][18O]O2+   2.248e-09   2.063e-09    -8.648    -8.686    -0.037     (0)  
-   Ca[13C]O2[18O]   3.703e-10   3.709e-10    -9.431    -9.431     0.001     (0)  
-   H[13C][18O]O[18O]-   2.124e-10   1.944e-10    -9.673    -9.711    -0.039     (0)  
-   H[13C]O[18O]2-   2.124e-10   1.944e-10    -9.673    -9.711    -0.039     (0)  
-   H[13C][18O]2O-   2.124e-10   1.944e-10    -9.673    -9.711    -0.039     (0)  
-   [13C]O2[18O]-2   1.900e-10   1.331e-10    -9.721    -9.876    -0.155     (0)  
-[14C](-4)     1.533e-34
-   [14C]H4         1.533e-34   1.535e-34   -33.815   -33.814     0.001     (0)  
-[14C](4)      6.705e-17
-   H[14C]O3-       5.416e-17   4.955e-17   -16.266   -16.305    -0.039     (0)  
-   [14C]O2         1.127e-17   1.129e-17   -16.948   -16.947     0.001     (0)  
-   CaH[14C]O3+     1.144e-18   1.049e-18   -17.942   -17.979    -0.037     (0)  
-   H[14C][18O]O2-   1.081e-19   9.886e-20   -18.966   -19.005    -0.039     (0)  
-   H[14C]O2[18O]-   1.081e-19   9.886e-20   -18.966   -19.005    -0.039     (0)  
-   H[14C]O[18O]O-   1.081e-19   9.886e-20   -18.966   -19.005    -0.039     (0)  
-   Ca[14C]O3       6.270e-20   6.280e-20   -19.203   -19.202     0.001     (0)  
-   [14C]O[18O]     4.686e-20   4.694e-20   -19.329   -19.328     0.001     (0)  
-   [14C]O3-2       3.216e-20   2.253e-20   -19.493   -19.647    -0.155     (0)  
-   CaH[14C]O[18O]O+   2.282e-21   2.093e-21   -20.642   -20.679    -0.037     (0)  
-   CaH[14C]O2[18O]+   2.282e-21   2.093e-21   -20.642   -20.679    -0.037     (0)  
-   CaH[14C][18O]O2+   2.282e-21   2.093e-21   -20.642   -20.679    -0.037     (0)  
-   Ca[14C]O2[18O]   3.753e-22   3.759e-22   -21.426   -21.425     0.001     (0)  
-   H[14C][18O]2O-   2.156e-22   1.972e-22   -21.666   -21.705    -0.039     (0)  
-   H[14C]O[18O]2-   2.156e-22   1.972e-22   -21.666   -21.705    -0.039     (0)  
-   H[14C][18O]O[18O]-   2.156e-22   1.972e-22   -21.666   -21.705    -0.039     (0)  
-   [14C]O2[18O]-2   1.925e-22   1.349e-22   -21.716   -21.870    -0.155     (0)  
+   O2              0.000e+00   0.000e+00   -66.924   -66.923     0.001     (0)  
+   O[18O]          0.000e+00   0.000e+00   -69.323   -69.322     0.001     (0)  
+[13C](-4)     1.312e-19
+   [13C]H4         1.312e-19   1.314e-19   -18.882   -18.881     0.001     (0)  
+[13C](4)      6.519e-05
+   H[13C]O3-       5.258e-05   4.810e-05    -4.279    -4.318    -0.039     (0)  
+   [13C]O2         1.104e-05   1.105e-05    -4.957    -4.956     0.001     (0)  
+   CaH[13C]O3+     1.110e-06   1.019e-06    -5.955    -5.992    -0.037     (0)  
+   H[13C]O2[18O]-   1.049e-07   9.598e-08    -6.979    -7.018    -0.039     (0)  
+   H[13C]O[18O]O-   1.049e-07   9.598e-08    -6.979    -7.018    -0.039     (0)  
+   H[13C][18O]O2-   1.049e-07   9.598e-08    -6.979    -7.018    -0.039     (0)  
+   Ca[13C]O3       6.095e-08   6.105e-08    -7.215    -7.214     0.001     (0)  
+   [13C]O[18O]     4.589e-08   4.597e-08    -7.338    -7.338     0.001     (0)  
+   [13C]O3-2       3.127e-08   2.191e-08    -7.505    -7.659    -0.155     (0)  
+   CaH[13C]O2[18O]+   2.215e-09   2.032e-09    -8.655    -8.692    -0.037     (0)  
+   CaH[13C]O[18O]O+   2.215e-09   2.032e-09    -8.655    -8.692    -0.037     (0)  
+   CaH[13C][18O]O2+   2.215e-09   2.032e-09    -8.655    -8.692    -0.037     (0)  
+   Ca[13C]O2[18O]   3.648e-10   3.654e-10    -9.438    -9.437     0.001     (0)  
+   H[13C]O[18O]2-   2.093e-10   1.915e-10    -9.679    -9.718    -0.039     (0)  
+   H[13C][18O]2O-   2.093e-10   1.915e-10    -9.679    -9.718    -0.039     (0)  
+   H[13C][18O]O[18O]-   2.093e-10   1.915e-10    -9.679    -9.718    -0.039     (0)  
+   [13C]O2[18O]-2   1.872e-10   1.311e-10    -9.728    -9.882    -0.155     (0)  
+[14C](-4)     1.329e-31
+   [14C]H4         1.329e-31   1.331e-31   -30.877   -30.876     0.001     (0)  
+[14C](4)      6.651e-17
+   H[14C]O3-       5.372e-17   4.915e-17   -16.270   -16.308    -0.039     (0)  
+   [14C]O2         1.118e-17   1.120e-17   -16.952   -16.951     0.001     (0)  
+   CaH[14C]O3+     1.134e-18   1.041e-18   -17.945   -17.983    -0.037     (0)  
+   H[14C]O2[18O]-   1.072e-19   9.807e-20   -18.970   -19.008    -0.039     (0)  
+   H[14C]O[18O]O-   1.072e-19   9.807e-20   -18.970   -19.008    -0.039     (0)  
+   H[14C][18O]O2-   1.072e-19   9.807e-20   -18.970   -19.008    -0.039     (0)  
+   Ca[14C]O3       6.219e-20   6.230e-20   -19.206   -19.206     0.001     (0)  
+   [14C]O[18O]     4.649e-20   4.656e-20   -19.333   -19.332     0.001     (0)  
+   [14C]O3-2       3.190e-20   2.235e-20   -19.496   -19.651    -0.155     (0)  
+   CaH[14C]O2[18O]+   2.264e-21   2.076e-21   -20.645   -20.683    -0.037     (0)  
+   CaH[14C]O[18O]O+   2.264e-21   2.076e-21   -20.645   -20.683    -0.037     (0)  
+   CaH[14C][18O]O2+   2.264e-21   2.076e-21   -20.645   -20.683    -0.037     (0)  
+   Ca[14C]O2[18O]   3.723e-22   3.729e-22   -21.429   -21.428     0.001     (0)  
+   H[14C]O[18O]2-   2.139e-22   1.957e-22   -21.670   -21.708    -0.039     (0)  
+   H[14C][18O]2O-   2.139e-22   1.957e-22   -21.670   -21.708    -0.039     (0)  
+   H[14C][18O]O[18O]-   2.139e-22   1.957e-22   -21.670   -21.708    -0.039     (0)  
+   [14C]O2[18O]-2   1.910e-22   1.338e-22   -21.719   -21.874    -0.155     (0)  
 [18O](-2)     1.109e-01
    H2[18O]         1.108e-01   1.991e-03    -0.955    -2.701    -1.746     (0)  
-   HCO[18O]O-      9.383e-06   8.584e-06    -5.028    -5.066    -0.039     (0)  
-   HCO2[18O]-      9.383e-06   8.584e-06    -5.028    -5.066    -0.039     (0)  
-   HC[18O]O2-      9.383e-06   8.584e-06    -5.028    -5.066    -0.039     (0)  
-   CO[18O]         4.140e-06   4.147e-06    -5.383    -5.382     0.001     (0)  
-   CaHCO2[18O]+    1.981e-07   1.818e-07    -6.703    -6.741    -0.037     (0)  
-   CaHC[18O]O2+    1.981e-07   1.818e-07    -6.703    -6.741    -0.037     (0)  
-   CaHCO[18O]O+    1.981e-07   1.818e-07    -6.703    -6.741    -0.037     (0)  
+   HCO2[18O]-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
+   HCO[18O]O-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
+   HC[18O]O2-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
+   CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
+   CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
 [18O](0)      0.000e+00
-   O[18O]          0.000e+00   0.000e+00   -67.852   -67.852     0.001     (0)  
-   [18O]2          0.000e+00   0.000e+00   -70.853   -70.853     0.001     (0)  
+   O[18O]          0.000e+00   0.000e+00   -69.323   -69.322     0.001     (0)  
+   [18O]2          0.000e+00   0.000e+00   -72.324   -72.323     0.001     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
-  [13C][18O]2(g)   -8.85    -10.35   -1.50  [13C][18O]2
-  [13C]H4(g)      -18.96    -21.82   -2.86  [13C]H4
-  [13C]O2(g)       -3.48     -4.95   -1.47  [13C]O2
-  [13C]O[18O](g)   -5.86     -7.65   -1.79  [13C]O[18O]
-  [14C][18O]2(g)  -20.84    -22.35   -1.50  [14C][18O]2
-  [14C]H4(g)      -30.95    -33.81   -2.86  [14C]H4
+  [13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
+  [13C]H4(g)      -16.02    -18.88   -2.86  [13C]H4
+  [13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
+  [13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
+  [14C][18O]2(g)  -20.85    -22.35   -1.50  [14C][18O]2
+  [14C]H4(g)      -28.02    -30.88   -2.86  [14C]H4
   [14C]O2(g)      -15.48    -16.95   -1.47  [14C]O2
   [14C]O[18O](g)  -17.86    -19.65   -1.79  [14C]O[18O]
-  [18O]2(g)       -68.56    -70.85   -2.29  [18O]2
+  [18O]2(g)       -70.03    -72.32   -2.29  [18O]2
   C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
-  Ca[13C][18O]3(s) -10.01     -1.86    8.16  Ca[13C][18O]3
-  Ca[13C]O2[18O](s)  -4.16      3.54    7.71  Ca[13C]O2[18O]
-  Ca[13C]O3(s)     -1.95      6.24    8.20  Ca[13C]O3
-  Ca[13C]O[18O]2(s)  -6.85      0.84    7.69  Ca[13C]O[18O]2
-  Ca[14C][18O]3(s) -22.01    -13.85    8.15  Ca[14C][18O]3
-  Ca[14C]O2[18O](s) -16.16     -8.45    7.70  Ca[14C]O2[18O]
-  Ca[14C]O3(s)    -13.94     -5.75    8.19  Ca[14C]O3
-  Ca[14C]O[18O]2(s) -18.84    -11.15    7.69  Ca[14C]O[18O]2
+  Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
+  Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
+  Ca[13C]O3(s)     -1.96      6.24    8.20  Ca[13C]O3
+  Ca[13C]O[18O]2(s)  -6.86      0.84    7.69  Ca[13C]O[18O]2
+  Ca[14C][18O]3(s) -22.01    -13.86    8.15  Ca[14C][18O]3
+  Ca[14C]O2[18O](s) -16.16     -8.46    7.70  Ca[14C]O2[18O]
+  Ca[14C]O3(s)    -13.95     -5.76    8.19  Ca[14C]O3
+  Ca[14C]O[18O]2(s) -18.85    -11.16    7.69  Ca[14C]O[18O]2
   CaC[18O]3(s)     -8.07      0.09    8.16  CaC[18O]3
   CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
   CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
   Calcite          -0.01     -8.49   -8.48  CaCO3
-  CH4(g)          -17.01    -19.87   -2.86  CH4
+  CH4(g)          -14.07    -16.93   -2.86  CH4
   CO2(g)           -1.53     -3.00   -1.47  CO2
   CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-  H2(g)           -10.31    -13.46   -3.15  H2
+  H2(g)            -9.58    -12.73   -3.15  H2
   H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
   H2O(g)           -1.51     -0.00    1.51  H2O
-  O2(g)           -62.56    -65.45   -2.89  O2
-  O[18O](g)       -65.26    -68.15   -2.89  O[18O]
+  O2(g)           -64.03    -66.92   -2.89  O2
+  O[18O](g)       -66.73    -69.62   -2.89  O[18O]
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -15594,12 +15505,6 @@ Beginning of batch-reaction calculations.
 
 Reaction step 1.
 
-WARNING: Maximum iterations exceeded, 100
-
-WARNING: Numerical method failed with this set of convergence parameters.
-
-WARNING: Trying reduced tolerance 1e-16 ...
-
 Using solution 1.	Solution after simulation 62.
 Using solid solution assemblage 1.	With [14C]
 Using reaction 1.	
@@ -15642,39 +15547,39 @@ Calcite                                     5.00e-04
                           CaCO2[18O](s)     3.03e-06     3.03e-06     6.05e-03
                           CaCO[18O]2(s)     6.21e-09     6.21e-09     1.24e-05
                            CaC[18O]3(s)     4.25e-12     4.25e-12     8.50e-09
-                           Ca[13C]O3(s)     5.58e-06     5.58e-06     1.12e-02
-                      Ca[13C]O2[18O](s)     3.44e-08     3.44e-08     6.87e-05
-                      Ca[13C]O[18O]2(s)     7.05e-11     7.05e-11     1.41e-07
-                       Ca[13C][18O]3(s)     4.83e-14     4.83e-14     9.65e-11
-                           Ca[14C]O3(s)     5.23e-18     5.23e-18     1.05e-14
-                      Ca[14C]O2[18O](s)     3.22e-20     3.22e-20     6.45e-17
-                      Ca[14C]O[18O]2(s)     6.62e-23     6.62e-23     1.32e-19
-                       Ca[14C][18O]3(s)     1.01e-27     1.01e-29     2.02e-24
+                           Ca[13C]O3(s)     5.50e-06     5.50e-06     1.10e-02
+                      Ca[13C]O2[18O](s)     3.39e-08     3.39e-08     6.78e-05
+                      Ca[13C]O[18O]2(s)     6.96e-11     6.96e-11     1.39e-07
+                       Ca[13C][18O]3(s)     4.76e-14     4.76e-14     9.52e-11
+                           Ca[14C]O3(s)     5.19e-18     5.19e-18     1.04e-14
+                      Ca[14C]O2[18O](s)     3.20e-20     3.20e-20     6.39e-17
+                      Ca[14C]O[18O]2(s)     6.56e-23     6.56e-23     1.31e-19
+                       Ca[14C][18O]3(s)     4.49e-26     4.39e-26     8.98e-23
 
 --------------------------------Isotope Ratios---------------------------------
 
             Isotope Ratio	       Ratio	    Input Units
 
-     R(18O)              	 1.99520e-03	        -4.9888  permil    
-     R(13C)              	 1.13185e-02	         12.372  permil    
-     R(14C)              	 1.05781e-14	        0.89958  pmc       
-     R(18O) H2O(l)       	 1.99519e-03	        -4.9903  permil    
-     R(18O) OH-          	 1.92123e-03	        -41.878  permil    
+     R(18O)              	 1.99520e-03	        -4.9885  permil    
+     R(13C)              	 1.11626e-02	        -1.5773  permil    
+     R(14C)              	 1.04916e-14	        0.89223  pmc       
+     R(18O) H2O(l)       	 1.99519e-03	          -4.99  permil    
+     R(18O) OH-          	 1.92123e-03	        -41.877  permil    
      R(18O) H3O+         	 2.04133e-03	         18.018  permil    
-     R(13C) CO2(aq)      	 1.12375e-02	         5.1272  permil    
-     R(14C) CO2(aq)      	 1.04271e-14	        0.88674  pmc       
+     R(13C) CO2(aq)      	 1.10827e-02	        -8.7226  permil    
+     R(14C) CO2(aq)      	 1.03419e-14	         0.8795  pmc       
      R(18O) CO2(aq)      	 2.07916e-03	         36.884  permil    
-     R(18O) HCO3-        	 1.99519e-03	        -4.9903  permil    
-     R(13C) HCO3-        	 1.13353e-02	         13.872  permil    
-     R(14C) HCO3-        	 1.06093e-14	        0.90224  pmc       
-     R(18O) CO3-2        	 1.99519e-03	        -4.9903  permil    
-     R(13C) CO3-2        	 1.13190e-02	         12.417  permil    
-     R(14C) CO3-2        	 1.05789e-14	        0.89965  pmc       
-     R(13C) CH4(aq)      	 1.12375e-02	         5.1272  permil    
-     R(14C) CH4(aq)      	 1.04271e-14	        0.88674  pmc       
+     R(18O) HCO3-        	 1.99519e-03	          -4.99  permil    
+     R(13C) HCO3-        	 1.11791e-02	      -0.098584  permil    
+     R(14C) HCO3-        	 1.05226e-14	        0.89487  pmc       
+     R(18O) CO3-2        	 1.99519e-03	          -4.99  permil    
+     R(13C) CO3-2        	 1.11631e-02	        -1.5335  permil    
+     R(14C) CO3-2        	 1.04925e-14	         0.8923  pmc       
+     R(13C) CH4(aq)      	 1.10827e-02	        -8.7226  permil    
+     R(14C) CH4(aq)      	 1.03419e-14	         0.8795  pmc       
      R(18O) Calcite      	 2.05264e-03	         23.656  permil    
-     R(13C) Calcite      	 1.13577e-02	          15.88  permil    
-     R(14C) Calcite      	 1.06514e-14	        0.90582  pmc       
+     R(13C) Calcite      	 1.12012e-02	         1.8819  permil    
+     R(14C) Calcite      	 1.05644e-14	        0.89842  pmc       
 
 --------------------------------Isotope Alphas---------------------------------
 
@@ -15685,14 +15590,14 @@ Calcite                                     5.00e-04
 Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
 Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
 Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1   -3.6637e-12             0
+Alpha 18O HCO3-/H2O(l)                            1   -1.5543e-12             0
 Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
 Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1   -1.8137e-09             0
+Alpha 18O CO3-2/H2O(l)                            1    -1.623e-09             0
 Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
 Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
-Alpha 13C CH4(aq)/CO2(aq)                         1   -2.3315e-12             0
-Alpha 14C CH4(aq)/CO2(aq)                         1   -6.3283e-12             0
+Alpha 13C CH4(aq)/CO2(aq)                         1    -1.521e-11             0
+Alpha 14C CH4(aq)/CO2(aq)                         1   -9.1038e-12             0
 Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
 Alpha 13C Calcite/CO2(aq)                    1.0107        10.641        10.641
 Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
@@ -15701,143 +15606,143 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 
 	Elements           Molality       Moles
 
-	C                 5.839e-03   5.822e-03
+	C                 5.840e-03   5.823e-03
 	Ca                2.451e-03   2.444e-03
-	[13C]             6.609e-05   6.589e-05
-	[14C]             6.176e-17   6.158e-17
+	[13C]             6.519e-05   6.500e-05
+	[14C]             6.127e-17   6.109e-17
 	[18O]             1.109e-01   1.106e-01
 
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.989      Charge balance
-                                       pe  =  -1.858      Adjusted to redox equilibrium
+                                       pe  =  -2.200      Adjusted to redox equilibrium
                         Activity of water  =   0.998
                  Ionic strength (mol/kgw)  =   7.138e-03
                        Mass of water (kg)  =   9.971e-01
                  Total alkalinity (eq/kg)  =   4.902e-03
-                       Total CO2 (mol/kg)  =   5.839e-03
-                         Temperature (�C)  =  25.00
-                  Electrical balance (eq)  =   3.452e-13
+                       Total CO2 (mol/kg)  =   5.840e-03
+                         Temperature (°C)  =  25.00
+                  Electrical balance (eq)  =   3.317e-13
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
-                               Iterations  =  29 (130 overall)
+                               Iterations  =  77
                                   Total H  = 1.110126e+02
                                   Total O  = 5.540996e+01
 
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm�/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
    H3O+            1.111e-07   1.027e-07    -6.954    -6.989    -0.034      0.00
    OH-             1.063e-07   9.713e-08    -6.973    -7.013    -0.039     (0)  
    H2O             5.556e+01   9.980e-01     1.745    -0.001     0.000     18.07
-C(-4)         2.244e-20
-   CH4             2.244e-20   2.248e-20   -19.649   -19.648     0.001     (0)  
-C(4)          5.839e-03
-   HCO3-           4.703e-03   4.302e-03    -2.328    -2.366    -0.039     (0)  
-   CO2             9.956e-04   9.973e-04    -3.002    -3.001     0.001     (0)  
-   CaHCO3+         9.931e-05   9.110e-05    -4.003    -4.040    -0.037     (0)  
-   HC[18O]O2-      9.383e-06   8.584e-06    -5.028    -5.066    -0.039     (0)  
-   HCO2[18O]-      9.383e-06   8.584e-06    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-      9.383e-06   8.584e-06    -5.028    -5.066    -0.039     (0)  
+C(-4)         1.220e-17
+   CH4             1.220e-17   1.222e-17   -16.914   -16.913     0.001     (0)  
+C(4)          5.840e-03
+   HCO3-           4.703e-03   4.303e-03    -2.328    -2.366    -0.039     (0)  
+   CO2             9.958e-04   9.974e-04    -3.002    -3.001     0.001     (0)  
+   CaHCO3+         9.932e-05   9.111e-05    -4.003    -4.040    -0.037     (0)  
+   HCO2[18O]-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
+   HCO[18O]O-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
+   HC[18O]O2-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
    CaCO3           5.460e-06   5.469e-06    -5.263    -5.262     0.001     (0)  
-   CO[18O]         4.140e-06   4.147e-06    -5.383    -5.382     0.001     (0)  
+   CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CO3-2           2.801e-06   1.962e-06    -5.553    -5.707    -0.155     (0)  
-   CaHCO2[18O]+    1.981e-07   1.818e-07    -6.703    -6.741    -0.037     (0)  
-   CaHCO[18O]O+    1.981e-07   1.818e-07    -6.703    -6.741    -0.037     (0)  
-   CaHC[18O]O2+    1.981e-07   1.818e-07    -6.703    -6.741    -0.037     (0)  
-   CaCO2[18O]      3.268e-08   3.273e-08    -7.486    -7.485     0.001     (0)  
-   HC[18O]2O-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
+   CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
    HCO[18O]2-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
+   HC[18O]2O-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
-   CO2[18O]-2      1.676e-08   1.174e-08    -7.776    -7.930    -0.155     (0)  
+   CO2[18O]-2      1.677e-08   1.175e-08    -7.776    -7.930    -0.155     (0)  
 Ca            2.451e-03
    Ca+2            2.345e-03   1.659e-03    -2.630    -2.780    -0.150     (0)  
-   CaHCO3+         9.931e-05   9.110e-05    -4.003    -4.040    -0.037     (0)  
+   CaHCO3+         9.932e-05   9.111e-05    -4.003    -4.040    -0.037     (0)  
    CaCO3           5.460e-06   5.469e-06    -5.263    -5.262     0.001     (0)  
-   CaH[13C]O3+     1.126e-06   1.033e-06    -5.949    -5.986    -0.037     (0)  
-   CaHCO2[18O]+    1.981e-07   1.818e-07    -6.703    -6.741    -0.037     (0)  
-   CaHC[18O]O2+    1.981e-07   1.818e-07    -6.703    -6.741    -0.037     (0)  
-   CaHCO[18O]O+    1.981e-07   1.818e-07    -6.703    -6.741    -0.037     (0)  
-   Ca[13C]O3       6.180e-08   6.190e-08    -7.209    -7.208     0.001     (0)  
-   CaCO2[18O]      3.268e-08   3.273e-08    -7.486    -7.485     0.001     (0)  
-H(0)          7.772e-14
-   H2              3.886e-14   3.893e-14   -13.410   -13.410     0.001     (0)  
+   CaH[13C]O3+     1.110e-06   1.019e-06    -5.955    -5.992    -0.037     (0)  
+   CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   Ca[13C]O3       6.096e-08   6.106e-08    -7.215    -7.214     0.001     (0)  
+   CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
+H(0)          3.753e-13
+   H2              1.876e-13   1.880e-13   -12.727   -12.726     0.001     (0)  
 O(0)          0.000e+00
-   O2              0.000e+00   0.000e+00   -65.563   -65.562     0.001     (0)  
-   O[18O]          0.000e+00   0.000e+00   -67.962   -67.961     0.001     (0)  
-[13C](-4)     2.522e-22
-   [13C]H4         2.522e-22   2.526e-22   -21.598   -21.597     0.001     (0)  
-[13C](4)      6.609e-05
-   H[13C]O3-       5.331e-05   4.877e-05    -4.273    -4.312    -0.039     (0)  
-   [13C]O2         1.119e-05   1.121e-05    -4.951    -4.951     0.001     (0)  
-   CaH[13C]O3+     1.126e-06   1.033e-06    -5.949    -5.986    -0.037     (0)  
-   H[13C][18O]O2-   1.064e-07   9.730e-08    -6.973    -7.012    -0.039     (0)  
-   H[13C]O2[18O]-   1.064e-07   9.730e-08    -6.973    -7.012    -0.039     (0)  
-   H[13C]O[18O]O-   1.064e-07   9.730e-08    -6.973    -7.012    -0.039     (0)  
-   Ca[13C]O3       6.180e-08   6.190e-08    -7.209    -7.208     0.001     (0)  
-   [13C]O[18O]     4.653e-08   4.660e-08    -7.332    -7.332     0.001     (0)  
-   [13C]O3-2       3.170e-08   2.221e-08    -7.499    -7.653    -0.155     (0)  
-   CaH[13C]O[18O]O+   2.246e-09   2.060e-09    -8.649    -8.686    -0.037     (0)  
-   CaH[13C][18O]O2+   2.246e-09   2.060e-09    -8.649    -8.686    -0.037     (0)  
-   CaH[13C]O2[18O]+   2.246e-09   2.060e-09    -8.649    -8.686    -0.037     (0)  
-   Ca[13C]O2[18O]   3.699e-10   3.705e-10    -9.432    -9.431     0.001     (0)  
-   H[13C][18O]O[18O]-   2.122e-10   1.941e-10    -9.673    -9.712    -0.039     (0)  
-   H[13C]O[18O]2-   2.122e-10   1.941e-10    -9.673    -9.712    -0.039     (0)  
-   H[13C][18O]2O-   2.122e-10   1.941e-10    -9.673    -9.712    -0.039     (0)  
-   [13C]O2[18O]-2   1.898e-10   1.329e-10    -9.722    -9.876    -0.155     (0)  
-[14C](-4)     2.340e-34
-   [14C]H4         2.340e-34   2.344e-34   -33.631   -33.630     0.001     (0)  
-[14C](4)      6.176e-17
-   H[14C]O3-       4.989e-17   4.565e-17   -16.302   -16.341    -0.039     (0)  
-   [14C]O2         1.038e-17   1.040e-17   -16.984   -16.983     0.001     (0)  
-   CaH[14C]O3+     1.054e-18   9.665e-19   -17.977   -18.015    -0.037     (0)  
-   H[14C][18O]O2-   9.954e-20   9.107e-20   -19.002   -19.041    -0.039     (0)  
-   H[14C]O2[18O]-   9.954e-20   9.107e-20   -19.002   -19.041    -0.039     (0)  
-   H[14C]O[18O]O-   9.954e-20   9.107e-20   -19.002   -19.041    -0.039     (0)  
-   Ca[14C]O3       5.776e-20   5.785e-20   -19.238   -19.238     0.001     (0)  
-   [14C]O[18O]     4.317e-20   4.324e-20   -19.365   -19.364     0.001     (0)  
-   [14C]O3-2       2.963e-20   2.076e-20   -19.528   -19.683    -0.155     (0)  
-   CaH[14C]O[18O]O+   2.102e-21   1.928e-21   -20.677   -20.715    -0.037     (0)  
-   CaH[14C]O2[18O]+   2.102e-21   1.928e-21   -20.677   -20.715    -0.037     (0)  
-   CaH[14C][18O]O2+   2.102e-21   1.928e-21   -20.677   -20.715    -0.037     (0)  
-   Ca[14C]O2[18O]   3.457e-22   3.463e-22   -21.461   -21.461     0.001     (0)  
-   H[14C]O[18O]2-   1.986e-22   1.817e-22   -21.702   -21.741    -0.039     (0)  
-   H[14C][18O]O[18O]-   1.986e-22   1.817e-22   -21.702   -21.741    -0.039     (0)  
-   H[14C][18O]2O-   1.986e-22   1.817e-22   -21.702   -21.741    -0.039     (0)  
-   [14C]O2[18O]-2   1.773e-22   1.242e-22   -21.751   -21.906    -0.155     (0)  
+   O2              0.000e+00   0.000e+00   -66.931   -66.930     0.001     (0)  
+   O[18O]          0.000e+00   0.000e+00   -69.330   -69.329     0.001     (0)  
+[13C](-4)     1.352e-19
+   [13C]H4         1.352e-19   1.354e-19   -18.869   -18.868     0.001     (0)  
+[13C](4)      6.519e-05
+   H[13C]O3-       5.258e-05   4.810e-05    -4.279    -4.318    -0.039     (0)  
+   [13C]O2         1.104e-05   1.105e-05    -4.957    -4.956     0.001     (0)  
+   CaH[13C]O3+     1.110e-06   1.019e-06    -5.955    -5.992    -0.037     (0)  
+   H[13C]O2[18O]-   1.049e-07   9.598e-08    -6.979    -7.018    -0.039     (0)  
+   H[13C]O[18O]O-   1.049e-07   9.598e-08    -6.979    -7.018    -0.039     (0)  
+   H[13C][18O]O2-   1.049e-07   9.598e-08    -6.979    -7.018    -0.039     (0)  
+   Ca[13C]O3       6.096e-08   6.106e-08    -7.215    -7.214     0.001     (0)  
+   [13C]O[18O]     4.589e-08   4.597e-08    -7.338    -7.338     0.001     (0)  
+   [13C]O3-2       3.127e-08   2.191e-08    -7.505    -7.659    -0.155     (0)  
+   CaH[13C]O2[18O]+   2.215e-09   2.032e-09    -8.655    -8.692    -0.037     (0)  
+   CaH[13C]O[18O]O+   2.215e-09   2.032e-09    -8.655    -8.692    -0.037     (0)  
+   CaH[13C][18O]O2+   2.215e-09   2.032e-09    -8.655    -8.692    -0.037     (0)  
+   Ca[13C]O2[18O]   3.649e-10   3.655e-10    -9.438    -9.437     0.001     (0)  
+   H[13C]O[18O]2-   2.093e-10   1.915e-10    -9.679    -9.718    -0.039     (0)  
+   H[13C][18O]2O-   2.093e-10   1.915e-10    -9.679    -9.718    -0.039     (0)  
+   H[13C][18O]O[18O]-   2.093e-10   1.915e-10    -9.679    -9.718    -0.039     (0)  
+   [13C]O2[18O]-2   1.872e-10   1.311e-10    -9.728    -9.882    -0.155     (0)  
+[14C](-4)     1.262e-31
+   [14C]H4         1.262e-31   1.264e-31   -30.899   -30.898     0.001     (0)  
+[14C](4)      6.127e-17
+   H[14C]O3-       4.949e-17   4.528e-17   -16.305   -16.344    -0.039     (0)  
+   [14C]O2         1.030e-17   1.032e-17   -16.987   -16.987     0.001     (0)  
+   CaH[14C]O3+     1.045e-18   9.587e-19   -17.981   -18.018    -0.037     (0)  
+   H[14C]O2[18O]-   9.875e-20   9.034e-20   -19.005   -19.044    -0.039     (0)  
+   H[14C]O[18O]O-   9.875e-20   9.034e-20   -19.005   -19.044    -0.039     (0)  
+   H[14C][18O]O2-   9.875e-20   9.034e-20   -19.005   -19.044    -0.039     (0)  
+   Ca[14C]O3       5.729e-20   5.739e-20   -19.242   -19.241     0.001     (0)  
+   [14C]O[18O]     4.282e-20   4.289e-20   -19.368   -19.368     0.001     (0)  
+   [14C]O3-2       2.939e-20   2.059e-20   -19.532   -19.686    -0.155     (0)  
+   CaH[14C]O2[18O]+   2.085e-21   1.913e-21   -20.681   -20.718    -0.037     (0)  
+   CaH[14C]O[18O]O+   2.085e-21   1.913e-21   -20.681   -20.718    -0.037     (0)  
+   CaH[14C][18O]O2+   2.085e-21   1.913e-21   -20.681   -20.718    -0.037     (0)  
+   Ca[14C]O2[18O]   3.429e-22   3.435e-22   -21.465   -21.464     0.001     (0)  
+   H[14C]O[18O]2-   1.970e-22   1.802e-22   -21.705   -21.744    -0.039     (0)  
+   H[14C][18O]2O-   1.970e-22   1.802e-22   -21.705   -21.744    -0.039     (0)  
+   H[14C][18O]O[18O]-   1.970e-22   1.802e-22   -21.705   -21.744    -0.039     (0)  
+   [14C]O2[18O]-2   1.759e-22   1.232e-22   -21.755   -21.909    -0.155     (0)  
 [18O](-2)     1.109e-01
    H2[18O]         1.108e-01   1.991e-03    -0.955    -2.701    -1.746     (0)  
-   HCO[18O]O-      9.383e-06   8.584e-06    -5.028    -5.066    -0.039     (0)  
-   HCO2[18O]-      9.383e-06   8.584e-06    -5.028    -5.066    -0.039     (0)  
-   HC[18O]O2-      9.383e-06   8.584e-06    -5.028    -5.066    -0.039     (0)  
-   CO[18O]         4.140e-06   4.147e-06    -5.383    -5.382     0.001     (0)  
-   CaHCO2[18O]+    1.981e-07   1.818e-07    -6.703    -6.741    -0.037     (0)  
-   CaHCO[18O]O+    1.981e-07   1.818e-07    -6.703    -6.741    -0.037     (0)  
-   CaHC[18O]O2+    1.981e-07   1.818e-07    -6.703    -6.741    -0.037     (0)  
+   HCO2[18O]-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
+   HCO[18O]O-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
+   HC[18O]O2-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
+   CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
+   CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
 [18O](0)      0.000e+00
-   O[18O]          0.000e+00   0.000e+00   -67.962   -67.961     0.001     (0)  
-   [18O]2          0.000e+00   0.000e+00   -70.963   -70.962     0.001     (0)  
+   O[18O]          0.000e+00   0.000e+00   -69.330   -69.329     0.001     (0)  
+   [18O]2          0.000e+00   0.000e+00   -72.331   -72.330     0.001     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
-  [13C][18O]2(g)   -8.85    -10.35   -1.50  [13C][18O]2
-  [13C]H4(g)      -18.74    -21.60   -2.86  [13C]H4
-  [13C]O2(g)       -3.48     -4.95   -1.47  [13C]O2
-  [13C]O[18O](g)   -5.86     -7.65   -1.79  [13C]O[18O]
-  [14C][18O]2(g)  -20.88    -22.38   -1.50  [14C][18O]2
-  [14C]H4(g)      -30.77    -33.63   -2.86  [14C]H4
-  [14C]O2(g)      -15.51    -16.98   -1.47  [14C]O2
-  [14C]O[18O](g)  -17.90    -19.68   -1.79  [14C]O[18O]
-  [18O]2(g)       -68.67    -70.96   -2.29  [18O]2
+  [13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
+  [13C]H4(g)      -16.01    -18.87   -2.86  [13C]H4
+  [13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
+  [13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
+  [14C][18O]2(g)  -20.88    -22.39   -1.50  [14C][18O]2
+  [14C]H4(g)      -28.04    -30.90   -2.86  [14C]H4
+  [14C]O2(g)      -15.52    -16.99   -1.47  [14C]O2
+  [14C]O[18O](g)  -17.90    -19.69   -1.79  [14C]O[18O]
+  [18O]2(g)       -70.04    -72.33   -2.29  [18O]2
   C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
   Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
-  Ca[13C]O2[18O](s)  -4.16      3.54    7.71  Ca[13C]O2[18O]
-  Ca[13C]O3(s)     -1.95      6.24    8.20  Ca[13C]O3
-  Ca[13C]O[18O]2(s)  -6.85      0.84    7.69  Ca[13C]O[18O]2
-  Ca[14C][18O]3(s) -22.04    -13.89    8.15  Ca[14C][18O]3
+  Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
+  Ca[13C]O3(s)     -1.96      6.24    8.20  Ca[13C]O3
+  Ca[13C]O[18O]2(s)  -6.86      0.84    7.69  Ca[13C]O[18O]2
+  Ca[14C][18O]3(s) -22.05    -13.89    8.15  Ca[14C][18O]3
   Ca[14C]O2[18O](s) -16.19     -8.49    7.70  Ca[14C]O2[18O]
   Ca[14C]O3(s)    -13.98     -5.79    8.19  Ca[14C]O3
   Ca[14C]O[18O]2(s) -18.88    -11.19    7.69  Ca[14C]O[18O]2
@@ -15845,14 +15750,14 @@ O(0)          0.000e+00
   CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
   CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
   Calcite          -0.01     -8.49   -8.48  CaCO3
-  CH4(g)          -16.79    -19.65   -2.86  CH4
+  CH4(g)          -14.05    -16.91   -2.86  CH4
   CO2(g)           -1.53     -3.00   -1.47  CO2
   CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-  H2(g)           -10.26    -13.41   -3.15  H2
+  H2(g)            -9.58    -12.73   -3.15  H2
   H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
   H2O(g)           -1.51     -0.00    1.51  H2O
-  O2(g)           -62.67    -65.56   -2.89  O2
-  O[18O](g)       -65.37    -68.26   -2.89  O[18O]
+  O2(g)           -64.04    -66.93   -2.89  O2
+  O[18O](g)       -66.74    -69.63   -2.89  O[18O]
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -15924,39 +15829,39 @@ Calcite                                     5.00e-04
                           CaCO2[18O](s)     3.03e-06     3.03e-06     6.05e-03
                           CaCO[18O]2(s)     6.21e-09     6.21e-09     1.24e-05
                            CaC[18O]3(s)     4.25e-12     4.25e-12     8.50e-09
-                           Ca[13C]O3(s)     5.57e-06     5.57e-06     1.11e-02
-                      Ca[13C]O2[18O](s)     3.43e-08     3.43e-08     6.87e-05
-                      Ca[13C]O[18O]2(s)     7.05e-11     7.05e-11     1.41e-07
-                       Ca[13C][18O]3(s)     4.82e-14     4.82e-14     9.64e-11
-                           Ca[14C]O3(s)     4.82e-18     4.82e-18     9.64e-15
-                      Ca[14C]O2[18O](s)     2.97e-20     2.97e-20     5.94e-17
-                      Ca[14C]O[18O]2(s)     1.01e-27     1.01e-29     2.02e-24
-                       Ca[14C][18O]3(s)     1.01e-27     1.01e-29     2.02e-24
+                           Ca[13C]O3(s)     5.50e-06     5.50e-06     1.10e-02
+                      Ca[13C]O2[18O](s)     3.39e-08     3.39e-08     6.78e-05
+                      Ca[13C]O[18O]2(s)     6.96e-11     6.96e-11     1.39e-07
+                       Ca[13C][18O]3(s)     4.76e-14     4.76e-14     9.52e-11
+                           Ca[14C]O3(s)     4.78e-18     4.78e-18     9.57e-15
+                      Ca[14C]O2[18O](s)     2.95e-20     2.95e-20     5.89e-17
+                      Ca[14C]O[18O]2(s)     6.05e-23     6.05e-23     1.21e-19
+                       Ca[14C][18O]3(s)     4.14e-26     4.04e-26     8.27e-23
 
 --------------------------------Isotope Ratios---------------------------------
 
             Isotope Ratio	       Ratio	    Input Units
 
-     R(18O)              	 1.99520e-03	        -4.9886  permil    
-     R(13C)              	 1.13064e-02	         11.292  permil    
-     R(14C)              	 9.74471e-15	        0.82871  pmc       
-     R(18O) H2O(l)       	 1.99519e-03	        -4.9902  permil    
-     R(18O) OH-          	 1.92123e-03	        -41.878  permil    
+     R(18O)              	 1.99520e-03	        -4.9883  permil    
+     R(13C)              	 1.11627e-02	        -1.5624  permil    
+     R(14C)              	 9.66519e-15	        0.82195  pmc       
+     R(18O) H2O(l)       	 1.99519e-03	        -4.9898  permil    
+     R(18O) OH-          	 1.92123e-03	        -41.877  permil    
      R(18O) H3O+         	 2.04133e-03	         18.018  permil    
-     R(13C) CO2(aq)      	 1.12255e-02	         4.0543  permil    
-     R(14C) CO2(aq)      	 9.60563e-15	        0.81688  pmc       
+     R(13C) CO2(aq)      	 1.10828e-02	        -8.7078  permil    
+     R(14C) CO2(aq)      	 9.52725e-15	        0.81022  pmc       
      R(18O) CO2(aq)      	 2.07916e-03	         36.884  permil    
-     R(18O) HCO3-        	 1.99519e-03	        -4.9902  permil    
-     R(13C) HCO3-        	 1.13232e-02	         12.789  permil    
-     R(14C) HCO3-        	 9.77349e-15	        0.83116  pmc       
-     R(18O) CO3-2        	 1.99519e-03	        -4.9902  permil    
-     R(13C) CO3-2        	 1.13069e-02	         11.336  permil    
-     R(14C) CO3-2        	 9.74546e-15	        0.82877  pmc       
-     R(13C) CH4(aq)      	 1.12255e-02	         4.0543  permil    
-     R(14C) CH4(aq)      	 9.60563e-15	        0.81688  pmc       
-     R(18O) Calcite      	 2.05264e-03	         23.656  permil    
-     R(13C) Calcite      	 1.13456e-02	         14.795  permil    
-     R(14C) Calcite      	 9.81212e-15	        0.83444  pmc       
+     R(18O) HCO3-        	 1.99519e-03	        -4.9898  permil    
+     R(13C) HCO3-        	 1.11793e-02	      -0.083693  permil    
+     R(14C) HCO3-        	 9.69374e-15	        0.82438  pmc       
+     R(18O) CO3-2        	 1.99519e-03	        -4.9898  permil    
+     R(13C) CO3-2        	 1.11632e-02	        -1.5187  permil    
+     R(14C) CO3-2        	 9.66594e-15	        0.82201  pmc       
+     R(13C) CH4(aq)      	 1.10828e-02	        -8.7078  permil    
+     R(14C) CH4(aq)      	 9.52725e-15	        0.81022  pmc       
+     R(18O) Calcite      	 2.05264e-03	         23.657  permil    
+     R(13C) Calcite      	 1.12014e-02	         1.8968  permil    
+     R(14C) Calcite      	 9.73218e-15	        0.82765  pmc       
 
 --------------------------------Isotope Alphas---------------------------------
 
@@ -15967,174 +15872,174 @@ Calcite                                     5.00e-04
 Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
 Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
 Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1   -4.3299e-12             0
+Alpha 18O HCO3-/H2O(l)                            1   -4.5519e-12             0
 Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
 Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1    -1.678e-09             0
+Alpha 18O CO3-2/H2O(l)                            1   -1.6628e-09             0
 Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
 Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
-Alpha 13C CH4(aq)/CO2(aq)                         1    1.1102e-12             0
-Alpha 14C CH4(aq)/CO2(aq)                         1    3.3307e-12             0
+Alpha 13C CH4(aq)/CO2(aq)                         1   -3.3307e-12             0
+Alpha 14C CH4(aq)/CO2(aq)                         1   -1.1213e-11             0
 Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
 Alpha 13C Calcite/CO2(aq)                    1.0107        10.641        10.641
-Alpha 14C Calcite/CO2(aq)                    1.0215        21.269        21.282
+Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 
 -----------------------------Solution composition------------------------------
 
 	Elements           Molality       Moles
 
-	C                 5.839e-03   5.822e-03
+	C                 5.840e-03   5.823e-03
 	Ca                2.451e-03   2.444e-03
-	[13C]             6.602e-05   6.583e-05
-	[14C]             5.690e-17   5.673e-17
+	[13C]             6.519e-05   6.500e-05
+	[14C]             5.644e-17   5.628e-17
 	[18O]             1.109e-01   1.106e-01
 
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.989      Charge balance
-                                       pe  =  -1.911      Adjusted to redox equilibrium
+                                       pe  =  -2.227      Adjusted to redox equilibrium
                         Activity of water  =   0.998
                  Ionic strength (mol/kgw)  =   7.138e-03
                        Mass of water (kg)  =   9.971e-01
                  Total alkalinity (eq/kg)  =   4.902e-03
-                       Total CO2 (mol/kg)  =   5.839e-03
-                         Temperature (�C)  =  25.00
-                  Electrical balance (eq)  =   3.452e-13
+                       Total CO2 (mol/kg)  =   5.840e-03
+                         Temperature (°C)  =  25.00
+                  Electrical balance (eq)  =   3.317e-13
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
-                               Iterations  =  34 (135 overall)
+                               Iterations  =  78 (179 overall)
                                   Total H  = 1.110126e+02
                                   Total O  = 5.540996e+01
 
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm�/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
    H3O+            1.111e-07   1.027e-07    -6.954    -6.989    -0.034      0.00
    OH-             1.063e-07   9.713e-08    -6.973    -7.013    -0.039     (0)  
    H2O             5.556e+01   9.980e-01     1.745    -0.001     0.000     18.07
-C(-4)         5.993e-20
-   CH4             5.993e-20   6.002e-20   -19.222   -19.222     0.001     (0)  
-C(4)          5.839e-03
-   HCO3-           4.703e-03   4.302e-03    -2.328    -2.366    -0.039     (0)  
-   CO2             9.956e-04   9.973e-04    -3.002    -3.001     0.001     (0)  
-   CaHCO3+         9.931e-05   9.110e-05    -4.003    -4.040    -0.037     (0)  
-   HCO2[18O]-      9.383e-06   8.584e-06    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-      9.383e-06   8.584e-06    -5.028    -5.066    -0.039     (0)  
-   HC[18O]O2-      9.383e-06   8.584e-06    -5.028    -5.066    -0.039     (0)  
+C(-4)         2.004e-17
+   CH4             2.004e-17   2.007e-17   -16.698   -16.697     0.001     (0)  
+C(4)          5.840e-03
+   HCO3-           4.703e-03   4.303e-03    -2.328    -2.366    -0.039     (0)  
+   CO2             9.958e-04   9.974e-04    -3.002    -3.001     0.001     (0)  
+   CaHCO3+         9.932e-05   9.111e-05    -4.003    -4.040    -0.037     (0)  
+   HCO2[18O]-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
+   HCO[18O]O-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
+   HC[18O]O2-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
    CaCO3           5.460e-06   5.469e-06    -5.263    -5.262     0.001     (0)  
-   CO[18O]         4.140e-06   4.147e-06    -5.383    -5.382     0.001     (0)  
+   CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CO3-2           2.801e-06   1.962e-06    -5.553    -5.707    -0.155     (0)  
-   CaHCO2[18O]+    1.981e-07   1.818e-07    -6.703    -6.741    -0.037     (0)  
-   CaHC[18O]O2+    1.981e-07   1.818e-07    -6.703    -6.741    -0.037     (0)  
-   CaHCO[18O]O+    1.981e-07   1.818e-07    -6.703    -6.741    -0.037     (0)  
-   CaCO2[18O]      3.268e-08   3.273e-08    -7.486    -7.485     0.001     (0)  
-   HC[18O]2O-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
+   CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
    HCO[18O]2-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
+   HC[18O]2O-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
-   CO2[18O]-2      1.676e-08   1.174e-08    -7.776    -7.930    -0.155     (0)  
+   CO2[18O]-2      1.677e-08   1.175e-08    -7.776    -7.930    -0.155     (0)  
 Ca            2.451e-03
    Ca+2            2.345e-03   1.659e-03    -2.630    -2.780    -0.150     (0)  
-   CaHCO3+         9.931e-05   9.110e-05    -4.003    -4.040    -0.037     (0)  
+   CaHCO3+         9.932e-05   9.111e-05    -4.003    -4.040    -0.037     (0)  
    CaCO3           5.460e-06   5.469e-06    -5.263    -5.262     0.001     (0)  
-   CaH[13C]O3+     1.124e-06   1.032e-06    -5.949    -5.987    -0.037     (0)  
-   CaHCO2[18O]+    1.981e-07   1.818e-07    -6.703    -6.741    -0.037     (0)  
-   CaHC[18O]O2+    1.981e-07   1.818e-07    -6.703    -6.741    -0.037     (0)  
-   CaHCO[18O]O+    1.981e-07   1.818e-07    -6.703    -6.741    -0.037     (0)  
-   Ca[13C]O3       6.173e-08   6.183e-08    -7.209    -7.209     0.001     (0)  
-   CaCO2[18O]      3.268e-08   3.273e-08    -7.486    -7.485     0.001     (0)  
-H(0)          9.935e-14
-   H2              4.968e-14   4.976e-14   -13.304   -13.303     0.001     (0)  
+   CaH[13C]O3+     1.110e-06   1.019e-06    -5.955    -5.992    -0.037     (0)  
+   CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   Ca[13C]O3       6.096e-08   6.106e-08    -7.215    -7.214     0.001     (0)  
+   CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
+H(0)          4.248e-13
+   H2              2.124e-13   2.128e-13   -12.673   -12.672     0.001     (0)  
 O(0)          0.000e+00
-   O2              0.000e+00   0.000e+00   -65.776   -65.775     0.001     (0)  
-   O[18O]          0.000e+00   0.000e+00   -68.175   -68.174     0.001     (0)  
-[13C](-4)     6.727e-22
-   [13C]H4         6.727e-22   6.738e-22   -21.172   -21.171     0.001     (0)  
-[13C](4)      6.602e-05
-   H[13C]O3-       5.325e-05   4.872e-05    -4.274    -4.312    -0.039     (0)  
-   [13C]O2         1.118e-05   1.120e-05    -4.952    -4.951     0.001     (0)  
-   CaH[13C]O3+     1.124e-06   1.032e-06    -5.949    -5.987    -0.037     (0)  
-   H[13C]O2[18O]-   1.062e-07   9.720e-08    -6.974    -7.012    -0.039     (0)  
-   H[13C]O[18O]O-   1.062e-07   9.720e-08    -6.974    -7.012    -0.039     (0)  
-   H[13C][18O]O2-   1.062e-07   9.720e-08    -6.974    -7.012    -0.039     (0)  
-   Ca[13C]O3       6.173e-08   6.183e-08    -7.209    -7.209     0.001     (0)  
-   [13C]O[18O]     4.648e-08   4.655e-08    -7.333    -7.332     0.001     (0)  
-   [13C]O3-2       3.167e-08   2.218e-08    -7.499    -7.654    -0.155     (0)  
-   CaH[13C][18O]O2+   2.244e-09   2.058e-09    -8.649    -8.687    -0.037     (0)  
-   CaH[13C]O2[18O]+   2.244e-09   2.058e-09    -8.649    -8.687    -0.037     (0)  
-   CaH[13C]O[18O]O+   2.244e-09   2.058e-09    -8.649    -8.687    -0.037     (0)  
-   Ca[13C]O2[18O]   3.695e-10   3.701e-10    -9.432    -9.432     0.001     (0)  
-   H[13C][18O]O[18O]-   2.120e-10   1.939e-10    -9.674    -9.712    -0.039     (0)  
-   H[13C]O[18O]2-   2.120e-10   1.939e-10    -9.674    -9.712    -0.039     (0)  
-   H[13C][18O]2O-   2.120e-10   1.939e-10    -9.674    -9.712    -0.039     (0)  
-   [13C]O2[18O]-2   1.895e-10   1.328e-10    -9.722    -9.877    -0.155     (0)  
-[14C](-4)     5.756e-34
-   [14C]H4         5.756e-34   5.766e-34   -33.240   -33.239     0.001     (0)  
-[14C](4)      5.690e-17
-   H[14C]O3-       4.596e-17   4.205e-17   -16.338   -16.376    -0.039     (0)  
-   [14C]O2         9.564e-18   9.580e-18   -17.019   -17.019     0.001     (0)  
-   CaH[14C]O3+     9.706e-19   8.903e-19   -18.013   -18.050    -0.037     (0)  
-   H[14C][18O]O2-   9.170e-20   8.390e-20   -19.038   -19.076    -0.039     (0)  
-   H[14C]O2[18O]-   9.170e-20   8.390e-20   -19.038   -19.076    -0.039     (0)  
-   H[14C]O[18O]O-   9.170e-20   8.390e-20   -19.038   -19.076    -0.039     (0)  
-   Ca[14C]O3       5.321e-20   5.329e-20   -19.274   -19.273     0.001     (0)  
-   [14C]O[18O]     3.977e-20   3.983e-20   -19.400   -19.400     0.001     (0)  
-   [14C]O3-2       2.729e-20   1.912e-20   -19.564   -19.718    -0.155     (0)  
-   CaH[14C]O[18O]O+   1.936e-21   1.776e-21   -20.713   -20.750    -0.037     (0)  
-   CaH[14C]O2[18O]+   1.936e-21   1.776e-21   -20.713   -20.750    -0.037     (0)  
-   CaH[14C][18O]O2+   1.936e-21   1.776e-21   -20.713   -20.750    -0.037     (0)  
-   Ca[14C]O2[18O]   3.185e-22   3.190e-22   -21.497   -21.496     0.001     (0)  
-   H[14C][18O]O[18O]-   1.830e-22   1.674e-22   -21.738   -21.776    -0.039     (0)  
-   H[14C][18O]2O-   1.830e-22   1.674e-22   -21.738   -21.776    -0.039     (0)  
-   H[14C]O[18O]2-   1.830e-22   1.674e-22   -21.738   -21.776    -0.039     (0)  
-   [14C]O2[18O]-2   1.634e-22   1.145e-22   -21.787   -21.941    -0.155     (0)  
+   O2              0.000e+00   0.000e+00   -67.038   -67.038     0.001     (0)  
+   O[18O]          0.000e+00   0.000e+00   -69.437   -69.437     0.001     (0)  
+[13C](-4)     2.221e-19
+   [13C]H4         2.221e-19   2.224e-19   -18.653   -18.653     0.001     (0)  
+[13C](4)      6.519e-05
+   H[13C]O3-       5.258e-05   4.810e-05    -4.279    -4.318    -0.039     (0)  
+   [13C]O2         1.104e-05   1.105e-05    -4.957    -4.956     0.001     (0)  
+   CaH[13C]O3+     1.110e-06   1.019e-06    -5.955    -5.992    -0.037     (0)  
+   H[13C]O2[18O]-   1.049e-07   9.598e-08    -6.979    -7.018    -0.039     (0)  
+   H[13C]O[18O]O-   1.049e-07   9.598e-08    -6.979    -7.018    -0.039     (0)  
+   H[13C][18O]O2-   1.049e-07   9.598e-08    -6.979    -7.018    -0.039     (0)  
+   Ca[13C]O3       6.096e-08   6.106e-08    -7.215    -7.214     0.001     (0)  
+   [13C]O[18O]     4.589e-08   4.597e-08    -7.338    -7.338     0.001     (0)  
+   [13C]O3-2       3.127e-08   2.191e-08    -7.505    -7.659    -0.155     (0)  
+   CaH[13C]O2[18O]+   2.215e-09   2.032e-09    -8.655    -8.692    -0.037     (0)  
+   CaH[13C]O[18O]O+   2.215e-09   2.032e-09    -8.655    -8.692    -0.037     (0)  
+   CaH[13C][18O]O2+   2.215e-09   2.032e-09    -8.655    -8.692    -0.037     (0)  
+   Ca[13C]O2[18O]   3.649e-10   3.655e-10    -9.438    -9.437     0.001     (0)  
+   H[13C]O[18O]2-   2.093e-10   1.915e-10    -9.679    -9.718    -0.039     (0)  
+   H[13C][18O]2O-   2.093e-10   1.915e-10    -9.679    -9.718    -0.039     (0)  
+   H[13C][18O]O[18O]-   2.093e-10   1.915e-10    -9.679    -9.718    -0.039     (0)  
+   [13C]O2[18O]-2   1.872e-10   1.311e-10    -9.728    -9.882    -0.155     (0)  
+[14C](-4)     1.909e-31
+   [14C]H4         1.909e-31   1.912e-31   -30.719   -30.718     0.001     (0)  
+[14C](4)      5.644e-17
+   H[14C]O3-       4.559e-17   4.171e-17   -16.341   -16.380    -0.039     (0)  
+   [14C]O2         9.487e-18   9.503e-18   -17.023   -17.022     0.001     (0)  
+   CaH[14C]O3+     9.628e-19   8.832e-19   -18.016   -18.054    -0.037     (0)  
+   H[14C]O2[18O]-   9.097e-20   8.322e-20   -19.041   -19.080    -0.039     (0)  
+   H[14C]O[18O]O-   9.097e-20   8.322e-20   -19.041   -19.080    -0.039     (0)  
+   H[14C][18O]O2-   9.097e-20   8.322e-20   -19.041   -19.080    -0.039     (0)  
+   Ca[14C]O3       5.278e-20   5.287e-20   -19.278   -19.277     0.001     (0)  
+   [14C]O[18O]     3.945e-20   3.952e-20   -19.404   -19.403     0.001     (0)  
+   [14C]O3-2       2.708e-20   1.897e-20   -19.567   -19.722    -0.155     (0)  
+   CaH[14C]O2[18O]+   1.921e-21   1.762e-21   -20.716   -20.754    -0.037     (0)  
+   CaH[14C]O[18O]O+   1.921e-21   1.762e-21   -20.716   -20.754    -0.037     (0)  
+   CaH[14C][18O]O2+   1.921e-21   1.762e-21   -20.716   -20.754    -0.037     (0)  
+   Ca[14C]O2[18O]   3.159e-22   3.164e-22   -21.500   -21.500     0.001     (0)  
+   H[14C]O[18O]2-   1.815e-22   1.660e-22   -21.741   -21.780    -0.039     (0)  
+   H[14C][18O]2O-   1.815e-22   1.660e-22   -21.741   -21.780    -0.039     (0)  
+   H[14C][18O]O[18O]-   1.815e-22   1.660e-22   -21.741   -21.780    -0.039     (0)  
+   [14C]O2[18O]-2   1.621e-22   1.135e-22   -21.790   -21.945    -0.155     (0)  
 [18O](-2)     1.109e-01
    H2[18O]         1.108e-01   1.991e-03    -0.955    -2.701    -1.746     (0)  
-   HCO[18O]O-      9.383e-06   8.584e-06    -5.028    -5.066    -0.039     (0)  
-   HCO2[18O]-      9.383e-06   8.584e-06    -5.028    -5.066    -0.039     (0)  
-   HC[18O]O2-      9.383e-06   8.584e-06    -5.028    -5.066    -0.039     (0)  
-   CO[18O]         4.140e-06   4.147e-06    -5.383    -5.382     0.001     (0)  
-   CaHCO2[18O]+    1.981e-07   1.818e-07    -6.703    -6.741    -0.037     (0)  
-   CaHC[18O]O2+    1.981e-07   1.818e-07    -6.703    -6.741    -0.037     (0)  
-   CaHCO[18O]O+    1.981e-07   1.818e-07    -6.703    -6.741    -0.037     (0)  
+   HCO2[18O]-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
+   HCO[18O]O-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
+   HC[18O]O2-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
+   CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
+   CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
 [18O](0)      0.000e+00
-   O[18O]          0.000e+00   0.000e+00   -68.175   -68.174     0.001     (0)  
-   [18O]2          0.000e+00   0.000e+00   -71.176   -71.176     0.001     (0)  
+   O[18O]          0.000e+00   0.000e+00   -69.437   -69.437     0.001     (0)  
+   [18O]2          0.000e+00   0.000e+00   -72.438   -72.438     0.001     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
-  [13C][18O]2(g)   -8.85    -10.35   -1.50  [13C][18O]2
-  [13C]H4(g)      -18.31    -21.17   -2.86  [13C]H4
-  [13C]O2(g)       -3.48     -4.95   -1.47  [13C]O2
-  [13C]O[18O](g)   -5.86     -7.65   -1.79  [13C]O[18O]
+  [13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
+  [13C]H4(g)      -15.79    -18.65   -2.86  [13C]H4
+  [13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
+  [13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
   [14C][18O]2(g)  -20.92    -22.42   -1.50  [14C][18O]2
-  [14C]H4(g)      -30.38    -33.24   -2.86  [14C]H4
+  [14C]H4(g)      -27.86    -30.72   -2.86  [14C]H4
   [14C]O2(g)      -15.55    -17.02   -1.47  [14C]O2
-  [14C]O[18O](g)  -17.93    -19.72   -1.79  [14C]O[18O]
-  [18O]2(g)       -68.89    -71.18   -2.29  [18O]2
+  [14C]O[18O](g)  -17.94    -19.72   -1.79  [14C]O[18O]
+  [18O]2(g)       -70.15    -72.44   -2.29  [18O]2
   C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
   Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
-  Ca[13C]O2[18O](s)  -4.16      3.54    7.71  Ca[13C]O2[18O]
-  Ca[13C]O3(s)     -1.95      6.24    8.20  Ca[13C]O3
-  Ca[13C]O[18O]2(s)  -6.85      0.84    7.69  Ca[13C]O[18O]2
-  Ca[14C][18O]3(s) -22.08    -13.92    8.15  Ca[14C][18O]3
-  Ca[14C]O2[18O](s) -16.23     -8.52    7.70  Ca[14C]O2[18O]
-  Ca[14C]O3(s)    -14.02     -5.82    8.19  Ca[14C]O3
-  Ca[14C]O[18O]2(s) -18.91    -11.22    7.69  Ca[14C]O[18O]2
+  Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
+  Ca[13C]O3(s)     -1.96      6.24    8.20  Ca[13C]O3
+  Ca[13C]O[18O]2(s)  -6.86      0.84    7.69  Ca[13C]O[18O]2
+  Ca[14C][18O]3(s) -22.08    -13.93    8.15  Ca[14C][18O]3
+  Ca[14C]O2[18O](s) -16.23     -8.53    7.70  Ca[14C]O2[18O]
+  Ca[14C]O3(s)    -14.02     -5.83    8.19  Ca[14C]O3
+  Ca[14C]O[18O]2(s) -18.92    -11.23    7.69  Ca[14C]O[18O]2
   CaC[18O]3(s)     -8.07      0.09    8.16  CaC[18O]3
   CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
   CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
   Calcite          -0.01     -8.49   -8.48  CaCO3
-  CH4(g)          -16.36    -19.22   -2.86  CH4
+  CH4(g)          -13.84    -16.70   -2.86  CH4
   CO2(g)           -1.53     -3.00   -1.47  CO2
   CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-  H2(g)           -10.15    -13.30   -3.15  H2
+  H2(g)            -9.52    -12.67   -3.15  H2
   H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
   H2O(g)           -1.51     -0.00    1.51  H2O
-  O2(g)           -62.88    -65.78   -2.89  O2
-  O[18O](g)       -65.58    -68.48   -2.89  O[18O]
+  O2(g)           -64.15    -67.04   -2.89  O2
+  O[18O](g)       -66.85    -69.74   -2.89  O[18O]
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -16200,39 +16105,39 @@ Calcite                                     5.00e-04
                           CaCO2[18O](s)     3.03e-06     3.03e-06     6.05e-03
                           CaCO[18O]2(s)     6.21e-09     6.21e-09     1.24e-05
                            CaC[18O]3(s)     4.25e-12     4.25e-12     8.50e-09
-                           Ca[13C]O3(s)     5.57e-06     5.57e-06     1.11e-02
-                      Ca[13C]O2[18O](s)     3.43e-08     3.43e-08     6.86e-05
-                      Ca[13C]O[18O]2(s)     7.04e-11     7.04e-11     1.41e-07
-                       Ca[13C][18O]3(s)     4.82e-14     4.82e-14     9.63e-11
-                           Ca[14C]O3(s)     4.44e-18     4.44e-18     8.88e-15
-                      Ca[14C]O2[18O](s)     2.74e-20     2.74e-20     5.47e-17
-                      Ca[14C]O[18O]2(s)     5.61e-23     5.61e-23     1.12e-19
-                       Ca[14C][18O]3(s)     1.01e-27     1.00e-29     2.02e-24
+                           Ca[13C]O3(s)     5.50e-06     5.50e-06     1.10e-02
+                      Ca[13C]O2[18O](s)     3.39e-08     3.39e-08     6.78e-05
+                      Ca[13C]O[18O]2(s)     6.96e-11     6.96e-11     1.39e-07
+                       Ca[13C][18O]3(s)     4.76e-14     4.76e-14     9.52e-11
+                           Ca[14C]O3(s)     4.41e-18     4.41e-18     8.81e-15
+                      Ca[14C]O2[18O](s)     2.71e-20     2.71e-20     5.43e-17
+                      Ca[14C]O[18O]2(s)     5.57e-23     5.57e-23     1.11e-19
+                       Ca[14C][18O]3(s)     3.81e-26     3.71e-26     7.62e-23
 
 --------------------------------Isotope Ratios---------------------------------
 
             Isotope Ratio	       Ratio	    Input Units
 
-     R(18O)              	 1.99520e-03	        -4.9885  permil    
-     R(13C)              	 1.12953e-02	         10.296  permil    
-     R(14C)              	 8.97700e-15	        0.76342  pmc       
-     R(18O) H2O(l)       	 1.99519e-03	          -4.99  permil    
+     R(18O)              	 1.99520e-03	        -4.9882  permil    
+     R(13C)              	 1.11629e-02	        -1.5487  permil    
+     R(14C)              	 8.90384e-15	         0.7572  pmc       
+     R(18O) H2O(l)       	 1.99519e-03	        -4.9897  permil    
      R(18O) OH-          	 1.92123e-03	        -41.877  permil    
      R(18O) H3O+         	 2.04133e-03	         18.018  permil    
-     R(13C) CO2(aq)      	 1.12145e-02	         3.0657  permil    
-     R(14C) CO2(aq)      	 8.84887e-15	        0.75253  pmc       
+     R(13C) CO2(aq)      	 1.10830e-02	        -8.6942  permil    
+     R(14C) CO2(aq)      	 8.77677e-15	        0.74639  pmc       
      R(18O) CO2(aq)      	 2.07916e-03	         36.884  permil    
-     R(18O) HCO3-        	 1.99519e-03	          -4.99  permil    
-     R(13C) HCO3-        	 1.13120e-02	         11.792  permil    
-     R(14C) HCO3-        	 9.00351e-15	        0.76568  pmc       
-     R(18O) CO3-2        	 1.99519e-03	          -4.99  permil    
-     R(13C) CO3-2        	 1.12958e-02	          10.34  permil    
-     R(14C) CO3-2        	 8.97769e-15	        0.76348  pmc       
-     R(13C) CH4(aq)      	 1.12145e-02	         3.0657  permil    
-     R(14C) CH4(aq)      	 8.84887e-15	        0.75253  pmc       
-     R(18O) Calcite      	 2.05264e-03	         23.656  permil    
-     R(13C) Calcite      	 1.13344e-02	         13.796  permil    
-     R(14C) Calcite      	 9.03921e-15	        0.76871  pmc       
+     R(18O) HCO3-        	 1.99519e-03	        -4.9897  permil    
+     R(13C) HCO3-        	 1.11794e-02	       -0.06997  permil    
+     R(14C) HCO3-        	 8.93014e-15	        0.75944  pmc       
+     R(18O) CO3-2        	 1.99519e-03	        -4.9897  permil    
+     R(13C) CO3-2        	 1.11634e-02	         -1.505  permil    
+     R(14C) CO3-2        	 8.90453e-15	        0.75726  pmc       
+     R(13C) CH4(aq)      	 1.10830e-02	        -8.6942  permil    
+     R(14C) CH4(aq)      	 8.77677e-15	        0.74639  pmc       
+     R(18O) Calcite      	 2.05264e-03	         23.657  permil    
+     R(13C) Calcite      	 1.12016e-02	         1.9105  permil    
+     R(14C) Calcite      	 8.96555e-15	        0.76245  pmc       
 
 --------------------------------Isotope Alphas---------------------------------
 
@@ -16243,14 +16148,14 @@ Calcite                                     5.00e-04
 Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
 Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
 Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1   -1.7764e-12             0
+Alpha 18O HCO3-/H2O(l)                            1   -3.2196e-12             0
 Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
 Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1     -1.72e-09             0
+Alpha 18O CO3-2/H2O(l)                            1   -1.6089e-09             0
 Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
 Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
-Alpha 13C CH4(aq)/CO2(aq)                         1     9.992e-12             0
-Alpha 14C CH4(aq)/CO2(aq)                         1      9.77e-12             0
+Alpha 13C CH4(aq)/CO2(aq)                         1    2.2204e-13             0
+Alpha 14C CH4(aq)/CO2(aq)                         1    8.2157e-12             0
 Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
 Alpha 13C Calcite/CO2(aq)                    1.0107        10.641        10.641
 Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
@@ -16259,158 +16164,158 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 
 	Elements           Molality       Moles
 
-	C                 5.839e-03   5.822e-03
+	C                 5.840e-03   5.823e-03
 	Ca                2.451e-03   2.444e-03
-	[13C]             6.595e-05   6.576e-05
-	[14C]             5.242e-17   5.226e-17
+	[13C]             6.519e-05   6.500e-05
+	[14C]             5.200e-17   5.184e-17
 	[18O]             1.109e-01   1.106e-01
 
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.989      Charge balance
-                                       pe  =  -2.029      Adjusted to redox equilibrium
+                                       pe  =  -2.256      Adjusted to redox equilibrium
                         Activity of water  =   0.998
                  Ionic strength (mol/kgw)  =   7.138e-03
                        Mass of water (kg)  =   9.971e-01
                  Total alkalinity (eq/kg)  =   4.902e-03
-                       Total CO2 (mol/kg)  =   5.839e-03
-                         Temperature (�C)  =  25.00
-                  Electrical balance (eq)  =   3.452e-13
+                       Total CO2 (mol/kg)  =   5.840e-03
+                         Temperature (°C)  =  25.00
+                  Electrical balance (eq)  =   3.317e-13
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
-                               Iterations  =  24
+                               Iterations  =  51
                                   Total H  = 1.110126e+02
                                   Total O  = 5.540996e+01
 
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm�/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
    H3O+            1.111e-07   1.027e-07    -6.954    -6.989    -0.034      0.00
    OH-             1.063e-07   9.713e-08    -6.973    -7.013    -0.039     (0)  
    H2O             5.556e+01   9.980e-01     1.745    -0.001     0.000     18.07
-C(-4)         5.255e-19
-   CH4             5.255e-19   5.264e-19   -18.279   -18.279     0.001     (0)  
-C(4)          5.839e-03
-   HCO3-           4.703e-03   4.302e-03    -2.328    -2.366    -0.039     (0)  
-   CO2             9.957e-04   9.973e-04    -3.002    -3.001     0.001     (0)  
-   CaHCO3+         9.931e-05   9.110e-05    -4.003    -4.040    -0.037     (0)  
-   HCO[18O]O-      9.383e-06   8.584e-06    -5.028    -5.066    -0.039     (0)  
-   HC[18O]O2-      9.383e-06   8.584e-06    -5.028    -5.066    -0.039     (0)  
-   HCO2[18O]-      9.383e-06   8.584e-06    -5.028    -5.066    -0.039     (0)  
+C(-4)         3.407e-17
+   CH4             3.407e-17   3.413e-17   -16.468   -16.467     0.001     (0)  
+C(4)          5.840e-03
+   HCO3-           4.703e-03   4.303e-03    -2.328    -2.366    -0.039     (0)  
+   CO2             9.958e-04   9.974e-04    -3.002    -3.001     0.001     (0)  
+   CaHCO3+         9.932e-05   9.111e-05    -4.003    -4.040    -0.037     (0)  
+   HCO2[18O]-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
+   HCO[18O]O-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
+   HC[18O]O2-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
    CaCO3           5.460e-06   5.469e-06    -5.263    -5.262     0.001     (0)  
-   CO[18O]         4.140e-06   4.147e-06    -5.383    -5.382     0.001     (0)  
+   CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CO3-2           2.801e-06   1.962e-06    -5.553    -5.707    -0.155     (0)  
-   CaHCO2[18O]+    1.981e-07   1.818e-07    -6.703    -6.741    -0.037     (0)  
-   CaHCO[18O]O+    1.981e-07   1.818e-07    -6.703    -6.741    -0.037     (0)  
-   CaHC[18O]O2+    1.981e-07   1.818e-07    -6.703    -6.741    -0.037     (0)  
-   CaCO2[18O]      3.268e-08   3.273e-08    -7.486    -7.485     0.001     (0)  
-   HC[18O]2O-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
+   CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
    HCO[18O]2-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
+   HC[18O]2O-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
-   CO2[18O]-2      1.676e-08   1.174e-08    -7.776    -7.930    -0.155     (0)  
+   CO2[18O]-2      1.677e-08   1.175e-08    -7.776    -7.930    -0.155     (0)  
 Ca            2.451e-03
    Ca+2            2.345e-03   1.659e-03    -2.630    -2.780    -0.150     (0)  
-   CaHCO3+         9.931e-05   9.110e-05    -4.003    -4.040    -0.037     (0)  
+   CaHCO3+         9.932e-05   9.111e-05    -4.003    -4.040    -0.037     (0)  
    CaCO3           5.460e-06   5.469e-06    -5.263    -5.262     0.001     (0)  
-   CaH[13C]O3+     1.123e-06   1.031e-06    -5.949    -5.987    -0.037     (0)  
-   CaHCO2[18O]+    1.981e-07   1.818e-07    -6.703    -6.741    -0.037     (0)  
-   CaHC[18O]O2+    1.981e-07   1.818e-07    -6.703    -6.741    -0.037     (0)  
-   CaHCO[18O]O+    1.981e-07   1.818e-07    -6.703    -6.741    -0.037     (0)  
-   Ca[13C]O3       6.167e-08   6.177e-08    -7.210    -7.209     0.001     (0)  
-   CaCO2[18O]      3.268e-08   3.273e-08    -7.486    -7.485     0.001     (0)  
-H(0)          1.710e-13
-   H2              8.549e-14   8.563e-14   -13.068   -13.067     0.001     (0)  
+   CaH[13C]O3+     1.110e-06   1.019e-06    -5.955    -5.992    -0.037     (0)  
+   CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   Ca[13C]O3       6.096e-08   6.106e-08    -7.215    -7.214     0.001     (0)  
+   CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
+H(0)          4.851e-13
+   H2              2.426e-13   2.430e-13   -12.615   -12.614     0.001     (0)  
 O(0)          0.000e+00
-   O2              0.000e+00   0.000e+00   -66.248   -66.247     0.001     (0)  
-   O[18O]          0.000e+00   0.000e+00   -68.647   -68.646     0.001     (0)  
-[13C](-4)     5.893e-21
-   [13C]H4         5.893e-21   5.903e-21   -20.230   -20.229     0.001     (0)  
-[13C](4)      6.595e-05
-   H[13C]O3-       5.320e-05   4.867e-05    -4.274    -4.313    -0.039     (0)  
-   [13C]O2         1.117e-05   1.118e-05    -4.952    -4.951     0.001     (0)  
-   CaH[13C]O3+     1.123e-06   1.031e-06    -5.949    -5.987    -0.037     (0)  
-   H[13C]O[18O]O-   1.061e-07   9.711e-08    -6.974    -7.013    -0.039     (0)  
-   H[13C][18O]O2-   1.061e-07   9.711e-08    -6.974    -7.013    -0.039     (0)  
-   H[13C]O2[18O]-   1.061e-07   9.711e-08    -6.974    -7.013    -0.039     (0)  
-   Ca[13C]O3       6.167e-08   6.177e-08    -7.210    -7.209     0.001     (0)  
-   [13C]O[18O]     4.643e-08   4.651e-08    -7.333    -7.332     0.001     (0)  
-   [13C]O3-2       3.164e-08   2.216e-08    -7.500    -7.654    -0.155     (0)  
-   CaH[13C]O2[18O]+   2.241e-09   2.056e-09    -8.649    -8.687    -0.037     (0)  
-   CaH[13C]O[18O]O+   2.241e-09   2.056e-09    -8.649    -8.687    -0.037     (0)  
-   CaH[13C][18O]O2+   2.241e-09   2.056e-09    -8.649    -8.687    -0.037     (0)  
-   Ca[13C]O2[18O]   3.691e-10   3.698e-10    -9.433    -9.432     0.001     (0)  
-   H[13C][18O]O[18O]-   2.118e-10   1.937e-10    -9.674    -9.713    -0.039     (0)  
-   H[13C]O[18O]2-   2.118e-10   1.937e-10    -9.674    -9.713    -0.039     (0)  
-   H[13C][18O]2O-   2.118e-10   1.937e-10    -9.674    -9.713    -0.039     (0)  
-   [13C]O2[18O]-2   1.894e-10   1.327e-10    -9.723    -9.877    -0.155     (0)  
-[14C](-4)     4.650e-33
-   [14C]H4         4.650e-33   4.658e-33   -32.333   -32.332     0.001     (0)  
-[14C](4)      5.242e-17
-   H[14C]O3-       4.234e-17   3.874e-17   -16.373   -16.412    -0.039     (0)  
-   [14C]O2         8.810e-18   8.825e-18   -17.055   -17.054     0.001     (0)  
-   CaH[14C]O3+     8.941e-19   8.202e-19   -18.049   -18.086    -0.037     (0)  
-   H[14C][18O]O2-   8.448e-20   7.729e-20   -19.073   -19.112    -0.039     (0)  
-   H[14C]O2[18O]-   8.448e-20   7.729e-20   -19.073   -19.112    -0.039     (0)  
-   H[14C]O[18O]O-   8.448e-20   7.729e-20   -19.073   -19.112    -0.039     (0)  
-   Ca[14C]O3       4.902e-20   4.910e-20   -19.310   -19.309     0.001     (0)  
-   [14C]O[18O]     3.664e-20   3.670e-20   -19.436   -19.435     0.001     (0)  
-   [14C]O3-2       2.514e-20   1.761e-20   -19.600   -19.754    -0.155     (0)  
-   CaH[14C]O[18O]O+   1.784e-21   1.636e-21   -20.749   -20.786    -0.037     (0)  
-   CaH[14C]O2[18O]+   1.784e-21   1.636e-21   -20.749   -20.786    -0.037     (0)  
-   CaH[14C][18O]O2+   1.784e-21   1.636e-21   -20.749   -20.786    -0.037     (0)  
-   Ca[14C]O2[18O]   2.934e-22   2.939e-22   -21.533   -21.532     0.001     (0)  
-   H[14C][18O]2O-   1.686e-22   1.542e-22   -21.773   -21.812    -0.039     (0)  
-   H[14C]O[18O]2-   1.686e-22   1.542e-22   -21.773   -21.812    -0.039     (0)  
-   H[14C][18O]O[18O]-   1.686e-22   1.542e-22   -21.773   -21.812    -0.039     (0)  
-   [14C]O2[18O]-2   1.505e-22   1.054e-22   -21.822   -21.977    -0.155     (0)  
+   O2              0.000e+00   0.000e+00   -67.154   -67.153     0.001     (0)  
+   O[18O]          0.000e+00   0.000e+00   -69.553   -69.552     0.001     (0)  
+[13C](-4)     3.776e-19
+   [13C]H4         3.776e-19   3.782e-19   -18.423   -18.422     0.001     (0)  
+[13C](4)      6.519e-05
+   H[13C]O3-       5.258e-05   4.811e-05    -4.279    -4.318    -0.039     (0)  
+   [13C]O2         1.104e-05   1.105e-05    -4.957    -4.956     0.001     (0)  
+   CaH[13C]O3+     1.110e-06   1.019e-06    -5.955    -5.992    -0.037     (0)  
+   H[13C]O2[18O]-   1.049e-07   9.598e-08    -6.979    -7.018    -0.039     (0)  
+   H[13C]O[18O]O-   1.049e-07   9.598e-08    -6.979    -7.018    -0.039     (0)  
+   H[13C][18O]O2-   1.049e-07   9.598e-08    -6.979    -7.018    -0.039     (0)  
+   Ca[13C]O3       6.096e-08   6.106e-08    -7.215    -7.214     0.001     (0)  
+   [13C]O[18O]     4.589e-08   4.597e-08    -7.338    -7.338     0.001     (0)  
+   [13C]O3-2       3.127e-08   2.191e-08    -7.505    -7.659    -0.155     (0)  
+   CaH[13C]O2[18O]+   2.215e-09   2.032e-09    -8.655    -8.692    -0.037     (0)  
+   CaH[13C]O[18O]O+   2.215e-09   2.032e-09    -8.655    -8.692    -0.037     (0)  
+   CaH[13C][18O]O2+   2.215e-09   2.032e-09    -8.655    -8.692    -0.037     (0)  
+   Ca[13C]O2[18O]   3.649e-10   3.655e-10    -9.438    -9.437     0.001     (0)  
+   H[13C]O[18O]2-   2.093e-10   1.915e-10    -9.679    -9.718    -0.039     (0)  
+   H[13C][18O]2O-   2.093e-10   1.915e-10    -9.679    -9.718    -0.039     (0)  
+   H[13C][18O]O[18O]-   2.093e-10   1.915e-10    -9.679    -9.718    -0.039     (0)  
+   [13C]O2[18O]-2   1.872e-10   1.311e-10    -9.728    -9.882    -0.155     (0)  
+[14C](-4)     2.990e-31
+   [14C]H4         2.990e-31   2.995e-31   -30.524   -30.524     0.001     (0)  
+[14C](4)      5.200e-17
+   H[14C]O3-       4.200e-17   3.843e-17   -16.377   -16.415    -0.039     (0)  
+   [14C]O2         8.740e-18   8.754e-18   -17.058   -17.058     0.001     (0)  
+   CaH[14C]O3+     8.870e-19   8.136e-19   -18.052   -18.090    -0.037     (0)  
+   H[14C]O2[18O]-   8.380e-20   7.667e-20   -19.077   -19.115    -0.039     (0)  
+   H[14C]O[18O]O-   8.380e-20   7.667e-20   -19.077   -19.115    -0.039     (0)  
+   H[14C][18O]O2-   8.380e-20   7.667e-20   -19.077   -19.115    -0.039     (0)  
+   Ca[14C]O3       4.862e-20   4.870e-20   -19.313   -19.312     0.001     (0)  
+   [14C]O[18O]     3.634e-20   3.640e-20   -19.440   -19.439     0.001     (0)  
+   [14C]O3-2       2.494e-20   1.747e-20   -19.603   -19.758    -0.155     (0)  
+   CaH[14C]O2[18O]+   1.770e-21   1.623e-21   -20.752   -20.790    -0.037     (0)  
+   CaH[14C]O[18O]O+   1.770e-21   1.623e-21   -20.752   -20.790    -0.037     (0)  
+   CaH[14C][18O]O2+   1.770e-21   1.623e-21   -20.752   -20.790    -0.037     (0)  
+   Ca[14C]O2[18O]   2.910e-22   2.915e-22   -21.536   -21.535     0.001     (0)  
+   H[14C]O[18O]2-   1.672e-22   1.530e-22   -21.777   -21.815    -0.039     (0)  
+   H[14C][18O]2O-   1.672e-22   1.530e-22   -21.777   -21.815    -0.039     (0)  
+   H[14C][18O]O[18O]-   1.672e-22   1.530e-22   -21.777   -21.815    -0.039     (0)  
+   [14C]O2[18O]-2   1.493e-22   1.046e-22   -21.826   -21.981    -0.155     (0)  
 [18O](-2)     1.109e-01
    H2[18O]         1.108e-01   1.991e-03    -0.955    -2.701    -1.746     (0)  
-   HCO[18O]O-      9.383e-06   8.584e-06    -5.028    -5.066    -0.039     (0)  
-   HCO2[18O]-      9.383e-06   8.584e-06    -5.028    -5.066    -0.039     (0)  
-   HC[18O]O2-      9.383e-06   8.584e-06    -5.028    -5.066    -0.039     (0)  
-   CO[18O]         4.140e-06   4.147e-06    -5.383    -5.382     0.001     (0)  
-   CaHCO2[18O]+    1.981e-07   1.818e-07    -6.703    -6.741    -0.037     (0)  
-   CaHCO[18O]O+    1.981e-07   1.818e-07    -6.703    -6.741    -0.037     (0)  
-   CaHC[18O]O2+    1.981e-07   1.818e-07    -6.703    -6.741    -0.037     (0)  
+   HCO2[18O]-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
+   HCO[18O]O-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
+   HC[18O]O2-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
+   CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
+   CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
 [18O](0)      0.000e+00
-   O[18O]          0.000e+00   0.000e+00   -68.647   -68.646     0.001     (0)  
-   [18O]2          0.000e+00   0.000e+00   -71.648   -71.647     0.001     (0)  
+   O[18O]          0.000e+00   0.000e+00   -69.553   -69.552     0.001     (0)  
+   [18O]2          0.000e+00   0.000e+00   -72.554   -72.553     0.001     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
-  [13C][18O]2(g)   -8.85    -10.35   -1.50  [13C][18O]2
-  [13C]H4(g)      -17.37    -20.23   -2.86  [13C]H4
-  [13C]O2(g)       -3.48     -4.95   -1.47  [13C]O2
-  [13C]O[18O](g)   -5.86     -7.65   -1.79  [13C]O[18O]
-  [14C][18O]2(g)  -20.95    -22.45   -1.50  [14C][18O]2
-  [14C]H4(g)      -29.47    -32.33   -2.86  [14C]H4
-  [14C]O2(g)      -15.59    -17.05   -1.47  [14C]O2
-  [14C]O[18O](g)  -17.97    -19.75   -1.79  [14C]O[18O]
-  [18O]2(g)       -69.36    -71.65   -2.29  [18O]2
+  [13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
+  [13C]H4(g)      -15.56    -18.42   -2.86  [13C]H4
+  [13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
+  [13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
+  [14C][18O]2(g)  -20.95    -22.46   -1.50  [14C][18O]2
+  [14C]H4(g)      -27.66    -30.52   -2.86  [14C]H4
+  [14C]O2(g)      -15.59    -17.06   -1.47  [14C]O2
+  [14C]O[18O](g)  -17.97    -19.76   -1.79  [14C]O[18O]
+  [18O]2(g)       -70.26    -72.55   -2.29  [18O]2
   C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
   Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
-  Ca[13C]O2[18O](s)  -4.16      3.54    7.71  Ca[13C]O2[18O]
-  Ca[13C]O3(s)     -1.95      6.24    8.20  Ca[13C]O3
-  Ca[13C]O[18O]2(s)  -6.85      0.84    7.69  Ca[13C]O[18O]2
-  Ca[14C][18O]3(s) -22.11    -13.96    8.15  Ca[14C][18O]3
-  Ca[14C]O2[18O](s) -16.26     -8.56    7.70  Ca[14C]O2[18O]
+  Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
+  Ca[13C]O3(s)     -1.96      6.24    8.20  Ca[13C]O3
+  Ca[13C]O[18O]2(s)  -6.86      0.84    7.69  Ca[13C]O[18O]2
+  Ca[14C][18O]3(s) -22.12    -13.96    8.15  Ca[14C][18O]3
+  Ca[14C]O2[18O](s) -16.27     -8.56    7.70  Ca[14C]O2[18O]
   Ca[14C]O3(s)    -14.05     -5.86    8.19  Ca[14C]O3
   Ca[14C]O[18O]2(s) -18.95    -11.26    7.69  Ca[14C]O[18O]2
   CaC[18O]3(s)     -8.07      0.09    8.16  CaC[18O]3
   CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
   CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
   Calcite          -0.01     -8.49   -8.48  CaCO3
-  CH4(g)          -15.42    -18.28   -2.86  CH4
+  CH4(g)          -13.61    -16.47   -2.86  CH4
   CO2(g)           -1.53     -3.00   -1.47  CO2
   CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-  H2(g)            -9.92    -13.07   -3.15  H2
+  H2(g)            -9.46    -12.61   -3.15  H2
   H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
   H2O(g)           -1.51     -0.00    1.51  H2O
-  O2(g)           -63.35    -66.25   -2.89  O2
-  O[18O](g)       -66.05    -68.95   -2.89  O[18O]
+  O2(g)           -64.26    -67.15   -2.89  O2
+  O[18O](g)       -66.96    -69.85   -2.89  O[18O]
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -16434,6 +16339,12 @@ Beginning of batch-reaction calculations.
 
 Reaction step 1.
 
+WARNING: Maximum iterations exceeded, 100
+
+WARNING: Numerical method failed with this set of convergence parameters.
+
+WARNING: Trying reduced tolerance 1e-16 ...
+
 Using solution 1.	Solution after simulation 65.
 Using solid solution assemblage 1.	With [14C]
 Using reaction 1.	
@@ -16476,39 +16387,39 @@ Calcite                                     5.00e-04
                           CaCO2[18O](s)     3.03e-06     3.03e-06     6.05e-03
                           CaCO[18O]2(s)     6.21e-09     6.21e-09     1.24e-05
                            CaC[18O]3(s)     4.25e-12     4.25e-12     8.50e-09
-                           Ca[13C]O3(s)     5.56e-06     5.56e-06     1.11e-02
-                      Ca[13C]O2[18O](s)     3.43e-08     3.43e-08     6.85e-05
-                      Ca[13C]O[18O]2(s)     7.03e-11     7.03e-11     1.41e-07
-                       Ca[13C][18O]3(s)     4.81e-14     4.81e-14     9.62e-11
-                           Ca[14C]O3(s)     4.09e-18     4.09e-18     8.18e-15
-                      Ca[14C]O2[18O](s)     2.52e-20     2.52e-20     5.04e-17
-                      Ca[14C]O[18O]2(s)     5.17e-23     5.17e-23     1.03e-19
-                       Ca[14C][18O]3(s)     1.00e-27     0.00e+00     2.00e-24
+                           Ca[13C]O3(s)     5.50e-06     5.50e-06     1.10e-02
+                      Ca[13C]O2[18O](s)     3.39e-08     3.39e-08     6.78e-05
+                      Ca[13C]O[18O]2(s)     6.96e-11     6.96e-11     1.39e-07
+                       Ca[13C][18O]3(s)     4.76e-14     4.76e-14     9.52e-11
+                           Ca[14C]O3(s)     4.06e-18     4.06e-18     8.12e-15
+                      Ca[14C]O2[18O](s)     2.50e-20     2.50e-20     5.00e-17
+                      Ca[14C]O[18O]2(s)     5.13e-23     5.13e-23     1.03e-19
+                       Ca[14C][18O]3(s)     3.51e-26     3.41e-26     7.02e-23
 
 --------------------------------Isotope Ratios---------------------------------
 
             Isotope Ratio	       Ratio	    Input Units
 
-     R(18O)              	 1.99520e-03	        -4.9884  permil    
-     R(13C)              	 1.12851e-02	         9.3785  permil    
-     R(14C)              	 8.26977e-15	        0.70328  pmc       
-     R(18O) H2O(l)       	 1.99519e-03	        -4.9899  permil    
+     R(18O)              	 1.99520e-03	         -4.988  permil    
+     R(13C)              	 1.11630e-02	        -1.5361  permil    
+     R(14C)              	 8.20247e-15	        0.69756  pmc       
+     R(18O) H2O(l)       	 1.99519e-03	        -4.9896  permil    
      R(18O) OH-          	 1.92123e-03	        -41.877  permil    
      R(18O) H3O+         	 2.04133e-03	         18.018  permil    
-     R(13C) CO2(aq)      	 1.12043e-02	         2.1548  permil    
-     R(14C) CO2(aq)      	 8.15174e-15	        0.69324  pmc       
+     R(13C) CO2(aq)      	 1.10831e-02	        -8.6817  permil    
+     R(14C) CO2(aq)      	 8.08540e-15	         0.6876  pmc       
      R(18O) CO2(aq)      	 2.07916e-03	         36.884  permil    
-     R(18O) HCO3-        	 1.99519e-03	        -4.9899  permil    
-     R(13C) HCO3-        	 1.13018e-02	         10.873  permil    
-     R(14C) HCO3-        	 8.29420e-15	        0.70536  pmc       
-     R(18O) CO3-2        	 1.99519e-03	        -4.9899  permil    
-     R(13C) CO3-2        	 1.12855e-02	         9.4227  permil    
-     R(14C) CO3-2        	 8.27041e-15	        0.70333  pmc       
-     R(13C) CH4(aq)      	 1.12043e-02	         2.1548  permil    
-     R(14C) CH4(aq)      	 8.15174e-15	        0.69324  pmc       
+     R(18O) HCO3-        	 1.99519e-03	        -4.9896  permil    
+     R(13C) HCO3-        	 1.11796e-02	      -0.057326  permil    
+     R(14C) HCO3-        	 8.22670e-15	        0.69962  pmc       
+     R(18O) CO3-2        	 1.99519e-03	        -4.9896  permil    
+     R(13C) CO3-2        	 1.11635e-02	        -1.4923  permil    
+     R(14C) CO3-2        	 8.20310e-15	        0.69761  pmc       
+     R(13C) CH4(aq)      	 1.10831e-02	        -8.6817  permil    
+     R(14C) CH4(aq)      	 8.08540e-15	         0.6876  pmc       
      R(18O) Calcite      	 2.05264e-03	         23.657  permil    
-     R(13C) Calcite      	 1.13242e-02	         12.876  permil    
-     R(14C) Calcite      	 8.32709e-15	        0.70815  pmc       
+     R(13C) Calcite      	 1.12017e-02	         1.9232  permil    
+     R(14C) Calcite      	 8.25932e-15	        0.70239  pmc       
 
 --------------------------------Isotope Alphas---------------------------------
 
@@ -16519,14 +16430,14 @@ Calcite                                     5.00e-04
 Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
 Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
 Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1   -5.4401e-12             0
+Alpha 18O HCO3-/H2O(l)                            1    -4.774e-12             0
 Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
 Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1   -1.7313e-09             0
+Alpha 18O CO3-2/H2O(l)                            1   -1.7167e-09             0
 Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
 Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
-Alpha 13C CH4(aq)/CO2(aq)                         1    1.5099e-11             0
-Alpha 14C CH4(aq)/CO2(aq)                         1    1.9096e-11             0
+Alpha 13C CH4(aq)/CO2(aq)                         1   -3.3307e-12             0
+Alpha 14C CH4(aq)/CO2(aq)                         1    8.8818e-12             0
 Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
 Alpha 13C Calcite/CO2(aq)                    1.0107        10.641        10.641
 Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
@@ -16535,142 +16446,142 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 
 	Elements           Molality       Moles
 
-	C                 5.839e-03   5.822e-03
+	C                 5.840e-03   5.823e-03
 	Ca                2.451e-03   2.444e-03
-	[13C]             6.589e-05   6.570e-05
-	[14C]             4.829e-17   4.815e-17
+	[13C]             6.519e-05   6.500e-05
+	[14C]             4.790e-17   4.776e-17
 	[18O]             1.109e-01   1.106e-01
 
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.989      Charge balance
-                                       pe  =  -2.081      Adjusted to redox equilibrium
+                                       pe  =  -2.217      Adjusted to redox equilibrium
                         Activity of water  =   0.998
                  Ionic strength (mol/kgw)  =   7.138e-03
                        Mass of water (kg)  =   9.971e-01
                  Total alkalinity (eq/kg)  =   4.902e-03
-                       Total CO2 (mol/kg)  =   5.839e-03
-                         Temperature (�C)  =  25.00
-                  Electrical balance (eq)  =   3.452e-13
+                       Total CO2 (mol/kg)  =   5.840e-03
+                         Temperature (°C)  =  25.00
+                  Electrical balance (eq)  =   3.317e-13
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
-                               Iterations  =  53
+                               Iterations  = 119 (220 overall)
                                   Total H  = 1.110126e+02
                                   Total O  = 5.540996e+01
 
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm�/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
    H3O+            1.111e-07   1.027e-07    -6.954    -6.989    -0.034      0.00
    OH-             1.063e-07   9.713e-08    -6.973    -7.013    -0.039     (0)  
    H2O             5.556e+01   9.980e-01     1.745    -0.001     0.000     18.07
-C(-4)         1.376e-18
-   CH4             1.376e-18   1.378e-18   -17.861   -17.861     0.001     (0)  
-C(4)          5.839e-03
-   HCO3-           4.703e-03   4.302e-03    -2.328    -2.366    -0.039     (0)  
-   CO2             9.957e-04   9.973e-04    -3.002    -3.001     0.001     (0)  
-   CaHCO3+         9.931e-05   9.110e-05    -4.003    -4.040    -0.037     (0)  
-   HC[18O]O2-      9.383e-06   8.584e-06    -5.028    -5.066    -0.039     (0)  
-   HCO2[18O]-      9.383e-06   8.584e-06    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-      9.383e-06   8.584e-06    -5.028    -5.066    -0.039     (0)  
+C(-4)         1.684e-17
+   CH4             1.684e-17   1.687e-17   -16.774   -16.773     0.001     (0)  
+C(4)          5.840e-03
+   HCO3-           4.703e-03   4.303e-03    -2.328    -2.366    -0.039     (0)  
+   CO2             9.958e-04   9.974e-04    -3.002    -3.001     0.001     (0)  
+   CaHCO3+         9.932e-05   9.111e-05    -4.003    -4.040    -0.037     (0)  
+   HCO2[18O]-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
+   HCO[18O]O-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
+   HC[18O]O2-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
    CaCO3           5.460e-06   5.469e-06    -5.263    -5.262     0.001     (0)  
-   CO[18O]         4.140e-06   4.147e-06    -5.383    -5.382     0.001     (0)  
+   CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CO3-2           2.801e-06   1.962e-06    -5.553    -5.707    -0.155     (0)  
-   CaHCO2[18O]+    1.981e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+    1.981e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+    1.981e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaCO2[18O]      3.268e-08   3.273e-08    -7.486    -7.485     0.001     (0)  
-   HC[18O]2O-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
+   CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
    HCO[18O]2-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
+   HC[18O]2O-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
-   CO2[18O]-2      1.676e-08   1.174e-08    -7.776    -7.930    -0.155     (0)  
+   CO2[18O]-2      1.677e-08   1.175e-08    -7.776    -7.930    -0.155     (0)  
 Ca            2.451e-03
    Ca+2            2.345e-03   1.659e-03    -2.630    -2.780    -0.150     (0)  
-   CaHCO3+         9.931e-05   9.110e-05    -4.003    -4.040    -0.037     (0)  
+   CaHCO3+         9.932e-05   9.111e-05    -4.003    -4.040    -0.037     (0)  
    CaCO3           5.460e-06   5.469e-06    -5.263    -5.262     0.001     (0)  
-   CaH[13C]O3+     1.122e-06   1.030e-06    -5.950    -5.987    -0.037     (0)  
-   CaHCO2[18O]+    1.981e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+    1.981e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+    1.981e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   Ca[13C]O3       6.162e-08   6.172e-08    -7.210    -7.210     0.001     (0)  
-   CaCO2[18O]      3.268e-08   3.273e-08    -7.486    -7.485     0.001     (0)  
-H(0)          2.175e-13
-   H2              1.087e-13   1.089e-13   -12.964   -12.963     0.001     (0)  
+   CaH[13C]O3+     1.110e-06   1.019e-06    -5.955    -5.992    -0.037     (0)  
+   CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   Ca[13C]O3       6.096e-08   6.106e-08    -7.215    -7.214     0.001     (0)  
+   CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
+H(0)          4.068e-13
+   H2              2.034e-13   2.037e-13   -12.692   -12.691     0.001     (0)  
 O(0)          0.000e+00
-   O2              0.000e+00   0.000e+00   -66.457   -66.456     0.001     (0)  
-   O[18O]          0.000e+00   0.000e+00   -68.856   -68.855     0.001     (0)  
-[13C](-4)     1.542e-20
-   [13C]H4         1.542e-20   1.544e-20   -19.812   -19.811     0.001     (0)  
-[13C](4)      6.589e-05
-   H[13C]O3-       5.315e-05   4.863e-05    -4.274    -4.313    -0.039     (0)  
-   [13C]O2         1.116e-05   1.117e-05    -4.953    -4.952     0.001     (0)  
-   CaH[13C]O3+     1.122e-06   1.030e-06    -5.950    -5.987    -0.037     (0)  
-   H[13C][18O]O2-   1.060e-07   9.702e-08    -6.975    -7.013    -0.039     (0)  
-   H[13C]O2[18O]-   1.060e-07   9.702e-08    -6.975    -7.013    -0.039     (0)  
-   H[13C]O[18O]O-   1.060e-07   9.702e-08    -6.975    -7.013    -0.039     (0)  
-   Ca[13C]O3       6.162e-08   6.172e-08    -7.210    -7.210     0.001     (0)  
-   [13C]O[18O]     4.639e-08   4.647e-08    -7.334    -7.333     0.001     (0)  
-   [13C]O3-2       3.161e-08   2.214e-08    -7.500    -7.655    -0.155     (0)  
-   CaH[13C]O[18O]O+   2.239e-09   2.054e-09    -8.650    -8.687    -0.037     (0)  
-   CaH[13C][18O]O2+   2.239e-09   2.054e-09    -8.650    -8.687    -0.037     (0)  
-   CaH[13C]O2[18O]+   2.239e-09   2.054e-09    -8.650    -8.687    -0.037     (0)  
-   Ca[13C]O2[18O]   3.688e-10   3.694e-10    -9.433    -9.432     0.001     (0)  
-   H[13C][18O]O[18O]-   2.116e-10   1.936e-10    -9.675    -9.713    -0.039     (0)  
-   H[13C]O[18O]2-   2.116e-10   1.936e-10    -9.675    -9.713    -0.039     (0)  
-   H[13C][18O]2O-   2.116e-10   1.936e-10    -9.675    -9.713    -0.039     (0)  
-   [13C]O2[18O]-2   1.892e-10   1.325e-10    -9.723    -9.878    -0.155     (0)  
-[14C](-4)     1.122e-32
-   [14C]H4         1.122e-32   1.123e-32   -31.950   -31.949     0.001     (0)  
-[14C](4)      4.829e-17
-   H[14C]O3-       3.901e-17   3.569e-17   -16.409   -16.448    -0.039     (0)  
-   [14C]O2         8.116e-18   8.130e-18   -17.091   -17.090     0.001     (0)  
-   CaH[14C]O3+     8.237e-19   7.556e-19   -18.084   -18.122    -0.037     (0)  
-   H[14C][18O]O2-   7.783e-20   7.120e-20   -19.109   -19.148    -0.039     (0)  
-   H[14C]O2[18O]-   7.783e-20   7.120e-20   -19.109   -19.148    -0.039     (0)  
-   H[14C]O[18O]O-   7.783e-20   7.120e-20   -19.109   -19.148    -0.039     (0)  
-   Ca[14C]O3       4.515e-20   4.523e-20   -19.345   -19.345     0.001     (0)  
-   [14C]O[18O]     3.375e-20   3.381e-20   -19.472   -19.471     0.001     (0)  
-   [14C]O3-2       2.316e-20   1.623e-20   -19.635   -19.790    -0.155     (0)  
-   CaH[14C]O[18O]O+   1.643e-21   1.508e-21   -20.784   -20.822    -0.037     (0)  
-   CaH[14C]O2[18O]+   1.643e-21   1.508e-21   -20.784   -20.822    -0.037     (0)  
-   CaH[14C][18O]O2+   1.643e-21   1.508e-21   -20.784   -20.822    -0.037     (0)  
-   Ca[14C]O2[18O]   2.703e-22   2.707e-22   -21.568   -21.567     0.001     (0)  
-   H[14C]O[18O]2-   1.553e-22   1.421e-22   -21.809   -21.848    -0.039     (0)  
-   H[14C][18O]O[18O]-   1.553e-22   1.421e-22   -21.809   -21.848    -0.039     (0)  
-   H[14C][18O]2O-   1.553e-22   1.421e-22   -21.809   -21.848    -0.039     (0)  
-   [14C]O2[18O]-2   1.386e-22   9.713e-23   -21.858   -22.013    -0.155     (0)  
+   O2              0.000e+00   0.000e+00   -67.001   -67.000     0.001     (0)  
+   O[18O]          0.000e+00   0.000e+00   -69.400   -69.399     0.001     (0)  
+[13C](-4)     1.866e-19
+   [13C]H4         1.866e-19   1.869e-19   -18.729   -18.728     0.001     (0)  
+[13C](4)      6.519e-05
+   H[13C]O3-       5.258e-05   4.811e-05    -4.279    -4.318    -0.039     (0)  
+   [13C]O2         1.104e-05   1.105e-05    -4.957    -4.956     0.001     (0)  
+   CaH[13C]O3+     1.110e-06   1.019e-06    -5.955    -5.992    -0.037     (0)  
+   H[13C]O2[18O]-   1.049e-07   9.598e-08    -6.979    -7.018    -0.039     (0)  
+   H[13C]O[18O]O-   1.049e-07   9.598e-08    -6.979    -7.018    -0.039     (0)  
+   H[13C][18O]O2-   1.049e-07   9.598e-08    -6.979    -7.018    -0.039     (0)  
+   Ca[13C]O3       6.096e-08   6.106e-08    -7.215    -7.214     0.001     (0)  
+   [13C]O[18O]     4.589e-08   4.597e-08    -7.338    -7.338     0.001     (0)  
+   [13C]O3-2       3.127e-08   2.191e-08    -7.505    -7.659    -0.155     (0)  
+   CaH[13C]O2[18O]+   2.215e-09   2.032e-09    -8.655    -8.692    -0.037     (0)  
+   CaH[13C]O[18O]O+   2.215e-09   2.032e-09    -8.655    -8.692    -0.037     (0)  
+   CaH[13C][18O]O2+   2.215e-09   2.032e-09    -8.655    -8.692    -0.037     (0)  
+   Ca[13C]O2[18O]   3.649e-10   3.655e-10    -9.438    -9.437     0.001     (0)  
+   H[13C]O[18O]2-   2.093e-10   1.915e-10    -9.679    -9.718    -0.039     (0)  
+   H[13C][18O]2O-   2.093e-10   1.915e-10    -9.679    -9.718    -0.039     (0)  
+   H[13C][18O]O[18O]-   2.093e-10   1.915e-10    -9.679    -9.718    -0.039     (0)  
+   [13C]O2[18O]-2   1.872e-10   1.311e-10    -9.728    -9.882    -0.155     (0)  
+[14C](-4)     1.362e-31
+   [14C]H4         1.362e-31   1.364e-31   -30.866   -30.865     0.001     (0)  
+[14C](4)      4.790e-17
+   H[14C]O3-       3.869e-17   3.540e-17   -16.412   -16.451    -0.039     (0)  
+   [14C]O2         8.051e-18   8.065e-18   -17.094   -17.093     0.001     (0)  
+   CaH[14C]O3+     8.171e-19   7.495e-19   -18.088   -18.125    -0.037     (0)  
+   H[14C]O2[18O]-   7.720e-20   7.063e-20   -19.112   -19.151    -0.039     (0)  
+   H[14C]O[18O]O-   7.720e-20   7.063e-20   -19.112   -19.151    -0.039     (0)  
+   H[14C][18O]O2-   7.720e-20   7.063e-20   -19.112   -19.151    -0.039     (0)  
+   Ca[14C]O3       4.479e-20   4.487e-20   -19.349   -19.348     0.001     (0)  
+   [14C]O[18O]     3.348e-20   3.354e-20   -19.475   -19.475     0.001     (0)  
+   [14C]O3-2       2.298e-20   1.610e-20   -19.639   -19.793    -0.155     (0)  
+   CaH[14C]O2[18O]+   1.630e-21   1.495e-21   -20.788   -20.825    -0.037     (0)  
+   CaH[14C]O[18O]O+   1.630e-21   1.495e-21   -20.788   -20.825    -0.037     (0)  
+   CaH[14C][18O]O2+   1.630e-21   1.495e-21   -20.788   -20.825    -0.037     (0)  
+   Ca[14C]O2[18O]   2.681e-22   2.686e-22   -21.572   -21.571     0.001     (0)  
+   H[14C]O[18O]2-   1.540e-22   1.409e-22   -21.812   -21.851    -0.039     (0)  
+   H[14C][18O]2O-   1.540e-22   1.409e-22   -21.812   -21.851    -0.039     (0)  
+   H[14C][18O]O[18O]-   1.540e-22   1.409e-22   -21.812   -21.851    -0.039     (0)  
+   [14C]O2[18O]-2   1.375e-22   9.635e-23   -21.862   -22.016    -0.155     (0)  
 [18O](-2)     1.109e-01
    H2[18O]         1.108e-01   1.991e-03    -0.955    -2.701    -1.746     (0)  
-   HCO[18O]O-      9.383e-06   8.584e-06    -5.028    -5.066    -0.039     (0)  
-   HCO2[18O]-      9.383e-06   8.584e-06    -5.028    -5.066    -0.039     (0)  
-   HC[18O]O2-      9.383e-06   8.584e-06    -5.028    -5.066    -0.039     (0)  
-   CO[18O]         4.140e-06   4.147e-06    -5.383    -5.382     0.001     (0)  
-   CaHCO2[18O]+    1.981e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+    1.981e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+    1.981e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   HCO2[18O]-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
+   HCO[18O]O-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
+   HC[18O]O2-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
+   CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
+   CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
 [18O](0)      0.000e+00
-   O[18O]          0.000e+00   0.000e+00   -68.856   -68.855     0.001     (0)  
-   [18O]2          0.000e+00   0.000e+00   -71.857   -71.856     0.001     (0)  
+   O[18O]          0.000e+00   0.000e+00   -69.400   -69.399     0.001     (0)  
+   [18O]2          0.000e+00   0.000e+00   -72.401   -72.400     0.001     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
-  [13C][18O]2(g)   -8.85    -10.35   -1.50  [13C][18O]2
-  [13C]H4(g)      -16.95    -19.81   -2.86  [13C]H4
-  [13C]O2(g)       -3.48     -4.95   -1.47  [13C]O2
-  [13C]O[18O](g)   -5.87     -7.65   -1.79  [13C]O[18O]
+  [13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
+  [13C]H4(g)      -15.87    -18.73   -2.86  [13C]H4
+  [13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
+  [13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
   [14C][18O]2(g)  -20.99    -22.49   -1.50  [14C][18O]2
-  [14C]H4(g)      -29.09    -31.95   -2.86  [14C]H4
+  [14C]H4(g)      -28.01    -30.87   -2.86  [14C]H4
   [14C]O2(g)      -15.62    -17.09   -1.47  [14C]O2
-  [14C]O[18O](g)  -18.00    -19.79   -1.79  [14C]O[18O]
-  [18O]2(g)       -69.57    -71.86   -2.29  [18O]2
+  [14C]O[18O](g)  -18.01    -19.79   -1.79  [14C]O[18O]
+  [18O]2(g)       -70.11    -72.40   -2.29  [18O]2
   C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
   Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
-  Ca[13C]O2[18O](s)  -4.16      3.54    7.71  Ca[13C]O2[18O]
-  Ca[13C]O3(s)     -1.95      6.24    8.20  Ca[13C]O3
-  Ca[13C]O[18O]2(s)  -6.85      0.84    7.69  Ca[13C]O[18O]2
+  Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
+  Ca[13C]O3(s)     -1.96      6.24    8.20  Ca[13C]O3
+  Ca[13C]O[18O]2(s)  -6.86      0.84    7.69  Ca[13C]O[18O]2
   Ca[14C][18O]3(s) -22.15    -14.00    8.15  Ca[14C][18O]3
   Ca[14C]O2[18O](s) -16.30     -8.60    7.70  Ca[14C]O2[18O]
   Ca[14C]O3(s)    -14.09     -5.90    8.19  Ca[14C]O3
@@ -16679,14 +16590,14 @@ O(0)          0.000e+00
   CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
   CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
   Calcite          -0.01     -8.49   -8.48  CaCO3
-  CH4(g)          -15.00    -17.86   -2.86  CH4
+  CH4(g)          -13.91    -16.77   -2.86  CH4
   CO2(g)           -1.53     -3.00   -1.47  CO2
   CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-  H2(g)            -9.81    -12.96   -3.15  H2
+  H2(g)            -9.54    -12.69   -3.15  H2
   H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
   H2O(g)           -1.51     -0.00    1.51  H2O
-  O2(g)           -63.56    -66.46   -2.89  O2
-  O[18O](g)       -66.26    -69.16   -2.89  O[18O]
+  O2(g)           -64.11    -67.00   -2.89  O2
+  O[18O](g)       -66.81    -69.70   -2.89  O[18O]
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -16710,6 +16621,12 @@ Beginning of batch-reaction calculations.
 
 Reaction step 1.
 
+WARNING: Maximum iterations exceeded, 100
+
+WARNING: Numerical method failed with this set of convergence parameters.
+
+WARNING: Trying reduced tolerance 1e-16 ...
+
 Using solution 1.	Solution after simulation 66.
 Using solid solution assemblage 1.	With [14C]
 Using reaction 1.	
@@ -16752,39 +16669,39 @@ Calcite                                     5.00e-04
                           CaCO2[18O](s)     3.03e-06     3.03e-06     6.05e-03
                           CaCO[18O]2(s)     6.21e-09     6.21e-09     1.24e-05
                            CaC[18O]3(s)     4.25e-12     4.25e-12     8.50e-09
-                           Ca[13C]O3(s)     5.56e-06     5.56e-06     1.11e-02
-                      Ca[13C]O2[18O](s)     3.42e-08     3.42e-08     6.85e-05
-                      Ca[13C]O[18O]2(s)     7.03e-11     7.03e-11     1.41e-07
-                       Ca[13C][18O]3(s)     4.81e-14     4.81e-14     9.62e-11
-                           Ca[14C]O3(s)     3.77e-18     3.77e-18     7.54e-15
-                      Ca[14C]O2[18O](s)     2.32e-20     2.32e-20     4.64e-17
-                      Ca[14C]O[18O]2(s)     1.01e-27     1.01e-29     2.02e-24
-                       Ca[14C][18O]3(s)     1.01e-27     1.01e-29     2.02e-24
+                           Ca[13C]O3(s)     5.50e-06     5.50e-06     1.10e-02
+                      Ca[13C]O2[18O](s)     3.39e-08     3.39e-08     6.78e-05
+                      Ca[13C]O[18O]2(s)     6.96e-11     6.96e-11     1.39e-07
+                       Ca[13C][18O]3(s)     4.76e-14     4.76e-14     9.52e-11
+                           Ca[14C]O3(s)     3.74e-18     3.74e-18     7.48e-15
+                      Ca[14C]O2[18O](s)     2.30e-20     2.30e-20     4.61e-17
+                      Ca[14C]O[18O]2(s)     4.73e-23     4.73e-23     9.45e-20
+                       Ca[14C][18O]3(s)     3.23e-26     3.13e-26     6.47e-23
 
 --------------------------------Isotope Ratios---------------------------------
 
             Isotope Ratio	       Ratio	    Input Units
 
-     R(18O)              	 1.99520e-03	        -4.9882  permil    
-     R(13C)              	 1.12756e-02	          8.533  permil    
-     R(14C)              	 7.61828e-15	        0.64787  pmc       
-     R(18O) H2O(l)       	 1.99519e-03	        -4.9897  permil    
+     R(18O)              	 1.99520e-03	        -4.9879  permil    
+     R(13C)              	 1.11632e-02	        -1.5245  permil    
+     R(14C)              	 7.55634e-15	        0.64261  pmc       
+     R(18O) H2O(l)       	 1.99520e-03	        -4.9894  permil    
      R(18O) OH-          	 1.92123e-03	        -41.877  permil    
-     R(18O) H3O+         	 2.04133e-03	         18.018  permil    
-     R(13C) CO2(aq)      	 1.11949e-02	         1.3154  permil    
-     R(14C) CO2(aq)      	 7.50955e-15	        0.63863  pmc       
-     R(18O) CO2(aq)      	 2.07916e-03	         36.884  permil    
-     R(18O) HCO3-        	 1.99519e-03	        -4.9897  permil    
-     R(13C) HCO3-        	 1.12923e-02	         10.027  permil    
-     R(14C) HCO3-        	 7.64078e-15	        0.64979  pmc       
-     R(18O) CO3-2        	 1.99519e-03	        -4.9897  permil    
-     R(13C) CO3-2        	 1.12761e-02	         8.5772  permil    
-     R(14C) CO3-2        	 7.61887e-15	        0.64792  pmc       
-     R(13C) CH4(aq)      	 1.11949e-02	         1.3154  permil    
-     R(14C) CH4(aq)      	 7.50955e-15	        0.63863  pmc       
+     R(18O) H3O+         	 2.04133e-03	         18.019  permil    
+     R(13C) CO2(aq)      	 1.10833e-02	        -8.6701  permil    
+     R(14C) CO2(aq)      	 7.44850e-15	        0.63344  pmc       
+     R(18O) CO2(aq)      	 2.07916e-03	         36.885  permil    
+     R(18O) HCO3-        	 1.99520e-03	        -4.9894  permil    
+     R(13C) HCO3-        	 1.11797e-02	      -0.045674  permil    
+     R(14C) HCO3-        	 7.57866e-15	        0.64451  pmc       
+     R(18O) CO3-2        	 1.99520e-03	        -4.9894  permil    
+     R(13C) CO3-2        	 1.11636e-02	        -1.4807  permil    
+     R(14C) CO3-2        	 7.55693e-15	        0.64266  pmc       
+     R(13C) CH4(aq)      	 1.10833e-02	        -8.6701  permil    
+     R(14C) CH4(aq)      	 7.44850e-15	        0.63344  pmc       
      R(18O) Calcite      	 2.05264e-03	         23.657  permil    
-     R(13C) Calcite      	 1.13147e-02	         12.027  permil    
-     R(14C) Calcite      	 7.67098e-15	        0.65236  pmc       
+     R(13C) Calcite      	 1.12018e-02	         1.9349  permil    
+     R(14C) Calcite      	 7.60871e-15	        0.64706  pmc       
 
 --------------------------------Isotope Alphas---------------------------------
 
@@ -16795,174 +16712,174 @@ Calcite                                     5.00e-04
 Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
 Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
 Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1   -3.8858e-12             0
+Alpha 18O HCO3-/H2O(l)                            1   -4.3299e-12             0
 Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
 Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1   -1.6782e-09             0
+Alpha 18O CO3-2/H2O(l)                            1    -1.785e-09             0
 Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
 Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
-Alpha 13C CH4(aq)/CO2(aq)                         1    -5.218e-12             0
-Alpha 14C CH4(aq)/CO2(aq)                         1    -4.996e-12             0
+Alpha 13C CH4(aq)/CO2(aq)                         1    7.1054e-12             0
+Alpha 14C CH4(aq)/CO2(aq)                         1   -5.3291e-12             0
 Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
 Alpha 13C Calcite/CO2(aq)                    1.0107        10.641        10.641
-Alpha 14C Calcite/CO2(aq)                    1.0215        21.269        21.282
+Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 
 -----------------------------Solution composition------------------------------
 
 	Elements           Molality       Moles
 
-	C                 5.839e-03   5.822e-03
+	C                 5.840e-03   5.823e-03
 	Ca                2.451e-03   2.444e-03
-	[13C]             6.584e-05   6.565e-05
-	[14C]             4.448e-17   4.435e-17
+	[13C]             6.519e-05   6.500e-05
+	[14C]             4.413e-17   4.400e-17
 	[18O]             1.109e-01   1.106e-01
 
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.989      Charge balance
-                                       pe  =  -2.056      Adjusted to redox equilibrium
+                                       pe  =  -2.218      Adjusted to redox equilibrium
                         Activity of water  =   0.998
                  Ionic strength (mol/kgw)  =   7.138e-03
                        Mass of water (kg)  =   9.971e-01
                  Total alkalinity (eq/kg)  =   4.902e-03
-                       Total CO2 (mol/kg)  =   5.839e-03
-                         Temperature (�C)  =  25.00
-                  Electrical balance (eq)  =   3.452e-13
+                       Total CO2 (mol/kg)  =   5.840e-03
+                         Temperature (°C)  =  25.00
+                  Electrical balance (eq)  =   3.317e-13
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
-                               Iterations  =  40
+                               Iterations  =  59 (160 overall)
                                   Total H  = 1.110126e+02
                                   Total O  = 5.540996e+01
 
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm�/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
    H3O+            1.111e-07   1.027e-07    -6.954    -6.989    -0.034      0.00
    OH-             1.063e-07   9.713e-08    -6.973    -7.013    -0.039     (0)  
    H2O             5.556e+01   9.980e-01     1.745    -0.001     0.000     18.07
-C(-4)         8.577e-19
-   CH4             8.577e-19   8.591e-19   -18.067   -18.066     0.001     (0)  
-C(4)          5.839e-03
+C(-4)         1.697e-17
+   CH4             1.697e-17   1.699e-17   -16.770   -16.770     0.001     (0)  
+C(4)          5.840e-03
    HCO3-           4.703e-03   4.303e-03    -2.328    -2.366    -0.039     (0)  
-   CO2             9.957e-04   9.973e-04    -3.002    -3.001     0.001     (0)  
-   CaHCO3+         9.931e-05   9.110e-05    -4.003    -4.040    -0.037     (0)  
-   HCO2[18O]-      9.383e-06   8.584e-06    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-      9.383e-06   8.584e-06    -5.028    -5.066    -0.039     (0)  
-   HC[18O]O2-      9.383e-06   8.584e-06    -5.028    -5.066    -0.039     (0)  
+   CO2             9.958e-04   9.974e-04    -3.002    -3.001     0.001     (0)  
+   CaHCO3+         9.932e-05   9.111e-05    -4.003    -4.040    -0.037     (0)  
+   HCO2[18O]-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
+   HCO[18O]O-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
+   HC[18O]O2-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
    CaCO3           5.460e-06   5.469e-06    -5.263    -5.262     0.001     (0)  
-   CO[18O]         4.140e-06   4.147e-06    -5.383    -5.382     0.001     (0)  
+   CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CO3-2           2.801e-06   1.962e-06    -5.553    -5.707    -0.155     (0)  
-   CaHCO2[18O]+    1.981e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+    1.981e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+    1.981e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaCO2[18O]      3.268e-08   3.273e-08    -7.486    -7.485     0.001     (0)  
-   HC[18O]2O-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
+   CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
    HCO[18O]2-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
+   HC[18O]2O-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
-   CO2[18O]-2      1.676e-08   1.174e-08    -7.776    -7.930    -0.155     (0)  
+   CO2[18O]-2      1.677e-08   1.175e-08    -7.776    -7.930    -0.155     (0)  
 Ca            2.451e-03
    Ca+2            2.345e-03   1.659e-03    -2.630    -2.780    -0.150     (0)  
-   CaHCO3+         9.931e-05   9.110e-05    -4.003    -4.040    -0.037     (0)  
+   CaHCO3+         9.932e-05   9.111e-05    -4.003    -4.040    -0.037     (0)  
    CaCO3           5.460e-06   5.469e-06    -5.263    -5.262     0.001     (0)  
-   CaH[13C]O3+     1.121e-06   1.029e-06    -5.950    -5.988    -0.037     (0)  
-   CaHCO2[18O]+    1.981e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+    1.981e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+    1.981e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   Ca[13C]O3       6.157e-08   6.167e-08    -7.211    -7.210     0.001     (0)  
-   CaCO2[18O]      3.268e-08   3.273e-08    -7.486    -7.485     0.001     (0)  
-H(0)          1.932e-13
-   H2              9.662e-14   9.678e-14   -13.015   -13.014     0.001     (0)  
+   CaH[13C]O3+     1.110e-06   1.019e-06    -5.955    -5.992    -0.037     (0)  
+   CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   Ca[13C]O3       6.096e-08   6.106e-08    -7.215    -7.214     0.001     (0)  
+   CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
+H(0)          4.075e-13
+   H2              2.038e-13   2.041e-13   -12.691   -12.690     0.001     (0)  
 O(0)          0.000e+00
-   O2              0.000e+00   0.000e+00   -66.354   -66.353     0.001     (0)  
-   O[18O]          0.000e+00   0.000e+00   -68.753   -68.752     0.001     (0)  
-[13C](-4)     9.601e-21
-   [13C]H4         9.601e-21   9.617e-21   -20.018   -20.017     0.001     (0)  
-[13C](4)      6.584e-05
-   H[13C]O3-       5.311e-05   4.859e-05    -4.275    -4.313    -0.039     (0)  
-   [13C]O2         1.115e-05   1.116e-05    -4.953    -4.952     0.001     (0)  
-   CaH[13C]O3+     1.121e-06   1.029e-06    -5.950    -5.988    -0.037     (0)  
-   H[13C]O2[18O]-   1.060e-07   9.694e-08    -6.975    -7.014    -0.039     (0)  
-   H[13C]O[18O]O-   1.060e-07   9.694e-08    -6.975    -7.014    -0.039     (0)  
-   H[13C][18O]O2-   1.060e-07   9.694e-08    -6.975    -7.014    -0.039     (0)  
-   Ca[13C]O3       6.157e-08   6.167e-08    -7.211    -7.210     0.001     (0)  
-   [13C]O[18O]     4.635e-08   4.643e-08    -7.334    -7.333     0.001     (0)  
-   [13C]O3-2       3.158e-08   2.212e-08    -7.501    -7.655    -0.155     (0)  
-   CaH[13C][18O]O2+   2.237e-09   2.053e-09    -8.650    -8.688    -0.037     (0)  
-   CaH[13C]O2[18O]+   2.237e-09   2.053e-09    -8.650    -8.688    -0.037     (0)  
-   CaH[13C]O[18O]O+   2.237e-09   2.053e-09    -8.650    -8.688    -0.037     (0)  
-   Ca[13C]O2[18O]   3.685e-10   3.691e-10    -9.434    -9.433     0.001     (0)  
-   H[13C][18O]O[18O]-   2.114e-10   1.934e-10    -9.675    -9.714    -0.039     (0)  
-   H[13C]O[18O]2-   2.114e-10   1.934e-10    -9.675    -9.714    -0.039     (0)  
-   H[13C][18O]2O-   2.114e-10   1.934e-10    -9.675    -9.714    -0.039     (0)  
-   [13C]O2[18O]-2   1.890e-10   1.324e-10    -9.723    -9.878    -0.155     (0)  
-[14C](-4)     6.441e-33
-   [14C]H4         6.441e-33   6.451e-33   -32.191   -32.190     0.001     (0)  
-[14C](4)      4.448e-17
-   H[14C]O3-       3.593e-17   3.287e-17   -16.444   -16.483    -0.039     (0)  
-   [14C]O2         7.477e-18   7.489e-18   -17.126   -17.126     0.001     (0)  
-   CaH[14C]O3+     7.588e-19   6.961e-19   -18.120   -18.157    -0.037     (0)  
-   H[14C][18O]O2-   7.169e-20   6.559e-20   -19.145   -19.183    -0.039     (0)  
-   H[14C]O2[18O]-   7.169e-20   6.559e-20   -19.145   -19.183    -0.039     (0)  
-   H[14C]O[18O]O-   7.169e-20   6.559e-20   -19.145   -19.183    -0.039     (0)  
-   Ca[14C]O3       4.160e-20   4.167e-20   -19.381   -19.380     0.001     (0)  
-   [14C]O[18O]     3.109e-20   3.114e-20   -19.507   -19.507     0.001     (0)  
-   [14C]O3-2       2.134e-20   1.495e-20   -19.671   -19.825    -0.155     (0)  
-   CaH[14C]O[18O]O+   1.514e-21   1.389e-21   -20.820   -20.857    -0.037     (0)  
-   CaH[14C]O2[18O]+   1.514e-21   1.389e-21   -20.820   -20.857    -0.037     (0)  
-   CaH[14C][18O]O2+   1.514e-21   1.389e-21   -20.820   -20.857    -0.037     (0)  
-   Ca[14C]O2[18O]   2.490e-22   2.494e-22   -21.604   -21.603     0.001     (0)  
-   H[14C][18O]O[18O]-   1.430e-22   1.309e-22   -21.845   -21.883    -0.039     (0)  
-   H[14C][18O]2O-   1.430e-22   1.309e-22   -21.845   -21.883    -0.039     (0)  
-   H[14C]O[18O]2-   1.430e-22   1.309e-22   -21.845   -21.883    -0.039     (0)  
-   [14C]O2[18O]-2   1.277e-22   8.948e-23   -21.894   -22.048    -0.155     (0)  
+   O2              0.000e+00   0.000e+00   -67.002   -67.001     0.001     (0)  
+   O[18O]          0.000e+00   0.000e+00   -69.401   -69.400     0.001     (0)  
+[13C](-4)     1.880e-19
+   [13C]H4         1.880e-19   1.883e-19   -18.726   -18.725     0.001     (0)  
+[13C](4)      6.519e-05
+   H[13C]O3-       5.258e-05   4.811e-05    -4.279    -4.318    -0.039     (0)  
+   [13C]O2         1.104e-05   1.105e-05    -4.957    -4.956     0.001     (0)  
+   CaH[13C]O3+     1.110e-06   1.019e-06    -5.955    -5.992    -0.037     (0)  
+   H[13C]O2[18O]-   1.049e-07   9.598e-08    -6.979    -7.018    -0.039     (0)  
+   H[13C]O[18O]O-   1.049e-07   9.598e-08    -6.979    -7.018    -0.039     (0)  
+   H[13C][18O]O2-   1.049e-07   9.598e-08    -6.979    -7.018    -0.039     (0)  
+   Ca[13C]O3       6.096e-08   6.106e-08    -7.215    -7.214     0.001     (0)  
+   [13C]O[18O]     4.589e-08   4.597e-08    -7.338    -7.338     0.001     (0)  
+   [13C]O3-2       3.127e-08   2.191e-08    -7.505    -7.659    -0.155     (0)  
+   CaH[13C]O2[18O]+   2.215e-09   2.032e-09    -8.655    -8.692    -0.037     (0)  
+   CaH[13C]O[18O]O+   2.215e-09   2.032e-09    -8.655    -8.692    -0.037     (0)  
+   CaH[13C][18O]O2+   2.215e-09   2.032e-09    -8.655    -8.692    -0.037     (0)  
+   Ca[13C]O2[18O]   3.649e-10   3.655e-10    -9.438    -9.437     0.001     (0)  
+   H[13C]O[18O]2-   2.093e-10   1.915e-10    -9.679    -9.718    -0.039     (0)  
+   H[13C][18O]2O-   2.093e-10   1.915e-10    -9.679    -9.718    -0.039     (0)  
+   H[13C][18O]O[18O]-   2.093e-10   1.915e-10    -9.679    -9.718    -0.039     (0)  
+   [13C]O2[18O]-2   1.872e-10   1.311e-10    -9.728    -9.882    -0.155     (0)  
+[14C](-4)     1.264e-31
+   [14C]H4         1.264e-31   1.266e-31   -30.898   -30.898     0.001     (0)  
+[14C](4)      4.413e-17
+   H[14C]O3-       3.565e-17   3.261e-17   -16.448   -16.487    -0.039     (0)  
+   [14C]O2         7.417e-18   7.429e-18   -17.130   -17.129     0.001     (0)  
+   CaH[14C]O3+     7.527e-19   6.905e-19   -18.123   -18.161    -0.037     (0)  
+   H[14C]O2[18O]-   7.112e-20   6.507e-20   -19.148   -19.187    -0.039     (0)  
+   H[14C]O[18O]O-   7.112e-20   6.507e-20   -19.148   -19.187    -0.039     (0)  
+   H[14C][18O]O2-   7.112e-20   6.507e-20   -19.148   -19.187    -0.039     (0)  
+   Ca[14C]O3       4.126e-20   4.133e-20   -19.384   -19.384     0.001     (0)  
+   [14C]O[18O]     3.084e-20   3.089e-20   -19.511   -19.510     0.001     (0)  
+   [14C]O3-2       2.117e-20   1.483e-20   -19.674   -19.829    -0.155     (0)  
+   CaH[14C]O2[18O]+   1.502e-21   1.378e-21   -20.823   -20.861    -0.037     (0)  
+   CaH[14C]O[18O]O+   1.502e-21   1.378e-21   -20.823   -20.861    -0.037     (0)  
+   CaH[14C][18O]O2+   1.502e-21   1.378e-21   -20.823   -20.861    -0.037     (0)  
+   Ca[14C]O2[18O]   2.470e-22   2.474e-22   -21.607   -21.607     0.001     (0)  
+   H[14C]O[18O]2-   1.419e-22   1.298e-22   -21.848   -21.887    -0.039     (0)  
+   H[14C][18O]2O-   1.419e-22   1.298e-22   -21.848   -21.887    -0.039     (0)  
+   H[14C][18O]O[18O]-   1.419e-22   1.298e-22   -21.848   -21.887    -0.039     (0)  
+   [14C]O2[18O]-2   1.267e-22   8.876e-23   -21.897   -22.052    -0.155     (0)  
 [18O](-2)     1.109e-01
    H2[18O]         1.108e-01   1.991e-03    -0.955    -2.701    -1.746     (0)  
-   HCO[18O]O-      9.383e-06   8.584e-06    -5.028    -5.066    -0.039     (0)  
-   HCO2[18O]-      9.383e-06   8.584e-06    -5.028    -5.066    -0.039     (0)  
-   HC[18O]O2-      9.383e-06   8.584e-06    -5.028    -5.066    -0.039     (0)  
-   CO[18O]         4.140e-06   4.147e-06    -5.383    -5.382     0.001     (0)  
-   CaHCO2[18O]+    1.981e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+    1.981e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+    1.981e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   HCO2[18O]-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
+   HCO[18O]O-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
+   HC[18O]O2-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
+   CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
+   CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
 [18O](0)      0.000e+00
-   O[18O]          0.000e+00   0.000e+00   -68.753   -68.752     0.001     (0)  
-   [18O]2          0.000e+00   0.000e+00   -71.754   -71.753     0.001     (0)  
+   O[18O]          0.000e+00   0.000e+00   -69.401   -69.400     0.001     (0)  
+   [18O]2          0.000e+00   0.000e+00   -72.402   -72.401     0.001     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
-  [13C][18O]2(g)   -8.85    -10.35   -1.50  [13C][18O]2
-  [13C]H4(g)      -17.16    -20.02   -2.86  [13C]H4
-  [13C]O2(g)       -3.48     -4.95   -1.47  [13C]O2
-  [13C]O[18O](g)   -5.87     -7.65   -1.79  [13C]O[18O]
-  [14C][18O]2(g)  -21.02    -22.53   -1.50  [14C][18O]2
-  [14C]H4(g)      -29.33    -32.19   -2.86  [14C]H4
+  [13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
+  [13C]H4(g)      -15.87    -18.73   -2.86  [13C]H4
+  [13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
+  [13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
+  [14C][18O]2(g)  -21.03    -22.53   -1.50  [14C][18O]2
+  [14C]H4(g)      -28.04    -30.90   -2.86  [14C]H4
   [14C]O2(g)      -15.66    -17.13   -1.47  [14C]O2
   [14C]O[18O](g)  -18.04    -19.83   -1.79  [14C]O[18O]
-  [18O]2(g)       -69.46    -71.75   -2.29  [18O]2
+  [18O]2(g)       -70.11    -72.40   -2.29  [18O]2
   C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
   Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
-  Ca[13C]O2[18O](s)  -4.16      3.54    7.71  Ca[13C]O2[18O]
-  Ca[13C]O3(s)     -1.95      6.24    8.20  Ca[13C]O3
-  Ca[13C]O[18O]2(s)  -6.85      0.84    7.69  Ca[13C]O[18O]2
+  Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
+  Ca[13C]O3(s)     -1.96      6.24    8.20  Ca[13C]O3
+  Ca[13C]O[18O]2(s)  -6.86      0.84    7.69  Ca[13C]O[18O]2
   Ca[14C][18O]3(s) -22.19    -14.03    8.15  Ca[14C][18O]3
-  Ca[14C]O2[18O](s) -16.33     -8.63    7.70  Ca[14C]O2[18O]
-  Ca[14C]O3(s)    -14.12     -5.93    8.19  Ca[14C]O3
+  Ca[14C]O2[18O](s) -16.34     -8.63    7.70  Ca[14C]O2[18O]
+  Ca[14C]O3(s)    -14.13     -5.93    8.19  Ca[14C]O3
   Ca[14C]O[18O]2(s) -19.02    -11.33    7.69  Ca[14C]O[18O]2
   CaC[18O]3(s)     -8.07      0.09    8.16  CaC[18O]3
   CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
   CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
   Calcite          -0.01     -8.49   -8.48  CaCO3
-  CH4(g)          -15.21    -18.07   -2.86  CH4
+  CH4(g)          -13.91    -16.77   -2.86  CH4
   CO2(g)           -1.53     -3.00   -1.47  CO2
   CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-  H2(g)            -9.86    -13.01   -3.15  H2
+  H2(g)            -9.54    -12.69   -3.15  H2
   H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
   H2O(g)           -1.51     -0.00    1.51  H2O
-  O2(g)           -63.46    -66.35   -2.89  O2
-  O[18O](g)       -66.16    -69.05   -2.89  O[18O]
+  O2(g)           -64.11    -67.00   -2.89  O2
+  O[18O](g)       -66.81    -69.70   -2.89  O[18O]
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -17028,39 +16945,39 @@ Calcite                                     5.00e-04
                           CaCO2[18O](s)     3.03e-06     3.03e-06     6.05e-03
                           CaCO[18O]2(s)     6.21e-09     6.21e-09     1.24e-05
                            CaC[18O]3(s)     4.25e-12     4.25e-12     8.50e-09
-                           Ca[13C]O3(s)     5.56e-06     5.56e-06     1.11e-02
-                      Ca[13C]O2[18O](s)     3.42e-08     3.42e-08     6.84e-05
-                      Ca[13C]O[18O]2(s)     7.02e-11     7.02e-11     1.40e-07
-                       Ca[13C][18O]3(s)     4.80e-14     4.80e-14     9.61e-11
-                           Ca[14C]O3(s)     3.47e-18     3.47e-18     6.95e-15
-                      Ca[14C]O2[18O](s)     1.01e-27     1.01e-29     2.02e-24
-                      Ca[14C]O[18O]2(s)     4.39e-23     4.39e-23     8.78e-20
-                       Ca[14C][18O]3(s)     1.01e-27     1.01e-29     2.02e-24
+                           Ca[13C]O3(s)     5.50e-06     5.50e-06     1.10e-02
+                      Ca[13C]O2[18O](s)     3.39e-08     3.39e-08     6.78e-05
+                      Ca[13C]O[18O]2(s)     6.96e-11     6.96e-11     1.39e-07
+                       Ca[13C][18O]3(s)     4.76e-14     4.76e-14     9.52e-11
+                           Ca[14C]O3(s)     3.44e-18     3.44e-18     6.89e-15
+                      Ca[14C]O2[18O](s)     2.12e-20     2.12e-20     4.24e-17
+                      Ca[14C]O[18O]2(s)     4.35e-23     4.35e-23     8.71e-20
+                       Ca[14C][18O]3(s)     2.98e-26     2.88e-26     5.96e-23
 
 --------------------------------Isotope Ratios---------------------------------
 
             Isotope Ratio	       Ratio	    Input Units
 
-     R(18O)              	 1.99520e-03	        -4.9881  permil    
-     R(13C)              	 1.12669e-02	         7.7539  permil    
-     R(14C)              	 7.02150e-15	        0.59712  pmc       
-     R(18O) H2O(l)       	 1.99519e-03	        -4.9896  permil    
+     R(18O)              	 1.99520e-03	        -4.9878  permil    
+     R(13C)              	 1.11633e-02	        -1.5137  permil    
+     R(14C)              	 6.96111e-15	        0.59199  pmc       
+     R(18O) H2O(l)       	 1.99520e-03	        -4.9893  permil    
      R(18O) OH-          	 1.92123e-03	        -41.877  permil    
-     R(18O) H3O+         	 2.04133e-03	         18.018  permil    
-     R(13C) CO2(aq)      	 1.11863e-02	        0.54187  permil    
-     R(14C) CO2(aq)      	 6.92128e-15	         0.5886  pmc       
-     R(18O) CO2(aq)      	 2.07916e-03	         36.884  permil    
-     R(18O) HCO3-        	 1.99519e-03	        -4.9896  permil    
-     R(13C) HCO3-        	 1.12836e-02	         9.2465  permil    
-     R(14C) HCO3-        	 7.04224e-15	        0.59889  pmc       
-     R(18O) CO3-2        	 1.99519e-03	        -4.9896  permil    
-     R(13C) CO3-2        	 1.12674e-02	         7.7981  permil    
-     R(14C) CO3-2        	 7.02204e-15	        0.59717  pmc       
-     R(13C) CH4(aq)      	 1.11863e-02	        0.54187  permil    
-     R(14C) CH4(aq)      	 6.92128e-15	         0.5886  pmc       
+     R(18O) H3O+         	 2.04133e-03	         18.019  permil    
+     R(13C) CO2(aq)      	 1.10834e-02	        -8.6595  permil    
+     R(14C) CO2(aq)      	 6.86176e-15	        0.58354  pmc       
+     R(18O) CO2(aq)      	 2.07916e-03	         36.885  permil    
+     R(18O) HCO3-        	 1.99520e-03	        -4.9893  permil    
+     R(13C) HCO3-        	 1.11798e-02	      -0.034937  permil    
+     R(14C) HCO3-        	 6.98167e-15	        0.59374  pmc       
+     R(18O) CO3-2        	 1.99520e-03	        -4.9893  permil    
+     R(13C) CO3-2        	 1.11638e-02	          -1.47  permil    
+     R(14C) CO3-2        	 6.96165e-15	        0.59203  pmc       
+     R(13C) CH4(aq)      	 1.10834e-02	        -8.6595  permil    
+     R(14C) CH4(aq)      	 6.86176e-15	        0.58354  pmc       
      R(18O) Calcite      	 2.05264e-03	         23.657  permil    
-     R(13C) Calcite      	 1.13059e-02	         11.245  permil    
-     R(14C) Calcite      	 7.02689e-15	        0.59758  pmc       
+     R(13C) Calcite      	 1.12020e-02	         1.9456  permil    
+     R(14C) Calcite      	 7.00936e-15	        0.59609  pmc       
 
 --------------------------------Isotope Alphas---------------------------------
 
@@ -17071,158 +16988,158 @@ Calcite                                     5.00e-04
 Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
 Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
 Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1   -2.2204e-12             0
+Alpha 18O HCO3-/H2O(l)                            1   -2.7756e-12             0
 Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
 Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1   -1.7252e-09             0
+Alpha 18O CO3-2/H2O(l)                            1   -1.6065e-09             0
 Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
 Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
-Alpha 13C CH4(aq)/CO2(aq)                         1    -4.774e-12             0
-Alpha 14C CH4(aq)/CO2(aq)                         1    5.3291e-12             0
+Alpha 13C CH4(aq)/CO2(aq)                         1   -4.1078e-12             0
+Alpha 14C CH4(aq)/CO2(aq)                         1   -5.9952e-12             0
 Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
 Alpha 13C Calcite/CO2(aq)                    1.0107        10.641        10.641
-Alpha 14C Calcite/CO2(aq)                    1.0153        15.143        21.282
+Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 
 -----------------------------Solution composition------------------------------
 
 	Elements           Molality       Moles
 
-	C                 5.839e-03   5.822e-03
+	C                 5.840e-03   5.823e-03
 	Ca                2.451e-03   2.444e-03
-	[13C]             6.579e-05   6.560e-05
-	[14C]             4.100e-17   4.088e-17
+	[13C]             6.519e-05   6.500e-05
+	[14C]             4.065e-17   4.053e-17
 	[18O]             1.109e-01   1.106e-01
 
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.989      Charge balance
-                                       pe  =  -2.095      Adjusted to redox equilibrium
+                                       pe  =  -2.245      Adjusted to redox equilibrium
                         Activity of water  =   0.998
                  Ionic strength (mol/kgw)  =   7.138e-03
                        Mass of water (kg)  =   9.971e-01
                  Total alkalinity (eq/kg)  =   4.902e-03
-                       Total CO2 (mol/kg)  =   5.839e-03
-                         Temperature (�C)  =  25.00
-                  Electrical balance (eq)  =   3.452e-13
+                       Total CO2 (mol/kg)  =   5.840e-03
+                         Temperature (°C)  =  25.00
+                  Electrical balance (eq)  =   3.317e-13
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
-                               Iterations  =  34
+                               Iterations  =  54
                                   Total H  = 1.110126e+02
                                   Total O  = 5.540996e+01
 
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm�/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
    H3O+            1.111e-07   1.027e-07    -6.954    -6.989    -0.034      0.00
    OH-             1.063e-07   9.713e-08    -6.973    -7.013    -0.039     (0)  
    H2O             5.556e+01   9.980e-01     1.745    -0.001     0.000     18.07
-C(-4)         1.755e-18
-   CH4             1.755e-18   1.758e-18   -17.756   -17.755     0.001     (0)  
-C(4)          5.839e-03
+C(-4)         2.803e-17
+   CH4             2.803e-17   2.808e-17   -16.552   -16.552     0.001     (0)  
+C(4)          5.840e-03
    HCO3-           4.703e-03   4.303e-03    -2.328    -2.366    -0.039     (0)  
-   CO2             9.957e-04   9.973e-04    -3.002    -3.001     0.001     (0)  
-   CaHCO3+         9.931e-05   9.110e-05    -4.003    -4.040    -0.037     (0)  
-   HCO[18O]O-      9.383e-06   8.584e-06    -5.028    -5.066    -0.039     (0)  
-   HC[18O]O2-      9.383e-06   8.584e-06    -5.028    -5.066    -0.039     (0)  
-   HCO2[18O]-      9.383e-06   8.584e-06    -5.028    -5.066    -0.039     (0)  
+   CO2             9.958e-04   9.974e-04    -3.002    -3.001     0.001     (0)  
+   CaHCO3+         9.932e-05   9.111e-05    -4.003    -4.040    -0.037     (0)  
+   HCO2[18O]-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
+   HCO[18O]O-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
+   HC[18O]O2-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
    CaCO3           5.460e-06   5.469e-06    -5.263    -5.262     0.001     (0)  
-   CO[18O]         4.140e-06   4.147e-06    -5.383    -5.382     0.001     (0)  
+   CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CO3-2           2.801e-06   1.962e-06    -5.553    -5.707    -0.155     (0)  
-   CaHCO2[18O]+    1.981e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+    1.981e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+    1.981e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaCO2[18O]      3.268e-08   3.273e-08    -7.486    -7.485     0.001     (0)  
-   HC[18O]2O-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
+   CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
    HCO[18O]2-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
+   HC[18O]2O-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
-   CO2[18O]-2      1.676e-08   1.174e-08    -7.776    -7.930    -0.155     (0)  
+   CO2[18O]-2      1.677e-08   1.175e-08    -7.776    -7.930    -0.155     (0)  
 Ca            2.451e-03
    Ca+2            2.345e-03   1.659e-03    -2.630    -2.780    -0.150     (0)  
-   CaHCO3+         9.931e-05   9.110e-05    -4.003    -4.040    -0.037     (0)  
+   CaHCO3+         9.932e-05   9.111e-05    -4.003    -4.040    -0.037     (0)  
    CaCO3           5.460e-06   5.469e-06    -5.263    -5.262     0.001     (0)  
-   CaH[13C]O3+     1.121e-06   1.028e-06    -5.951    -5.988    -0.037     (0)  
-   CaHCO2[18O]+    1.981e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+    1.981e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+    1.981e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   Ca[13C]O3       6.152e-08   6.162e-08    -7.211    -7.210     0.001     (0)  
-   CaCO2[18O]      3.268e-08   3.273e-08    -7.486    -7.485     0.001     (0)  
-H(0)          2.311e-13
-   H2              1.156e-13   1.158e-13   -12.937   -12.936     0.001     (0)  
+   CaH[13C]O3+     1.110e-06   1.019e-06    -5.955    -5.992    -0.037     (0)  
+   CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   Ca[13C]O3       6.096e-08   6.106e-08    -7.215    -7.214     0.001     (0)  
+   CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
+H(0)          4.620e-13
+   H2              2.310e-13   2.314e-13   -12.636   -12.636     0.001     (0)  
 O(0)          0.000e+00
-   O2              0.000e+00   0.000e+00   -66.510   -66.509     0.001     (0)  
-   O[18O]          0.000e+00   0.000e+00   -68.909   -68.908     0.001     (0)  
-[13C](-4)     1.963e-20
-   [13C]H4         1.963e-20   1.966e-20   -19.707   -19.706     0.001     (0)  
-[13C](4)      6.579e-05
-   H[13C]O3-       5.307e-05   4.855e-05    -4.275    -4.314    -0.039     (0)  
-   [13C]O2         1.114e-05   1.116e-05    -4.953    -4.952     0.001     (0)  
-   CaH[13C]O3+     1.121e-06   1.028e-06    -5.951    -5.988    -0.037     (0)  
-   H[13C]O[18O]O-   1.059e-07   9.686e-08    -6.975    -7.014    -0.039     (0)  
-   H[13C][18O]O2-   1.059e-07   9.686e-08    -6.975    -7.014    -0.039     (0)  
-   H[13C]O2[18O]-   1.059e-07   9.686e-08    -6.975    -7.014    -0.039     (0)  
-   Ca[13C]O3       6.152e-08   6.162e-08    -7.211    -7.210     0.001     (0)  
-   [13C]O[18O]     4.632e-08   4.639e-08    -7.334    -7.334     0.001     (0)  
-   [13C]O3-2       3.156e-08   2.211e-08    -7.501    -7.655    -0.155     (0)  
-   CaH[13C]O2[18O]+   2.236e-09   2.051e-09    -8.651    -8.688    -0.037     (0)  
-   CaH[13C]O[18O]O+   2.236e-09   2.051e-09    -8.651    -8.688    -0.037     (0)  
-   CaH[13C][18O]O2+   2.236e-09   2.051e-09    -8.651    -8.688    -0.037     (0)  
-   Ca[13C]O2[18O]   3.682e-10   3.688e-10    -9.434    -9.433     0.001     (0)  
-   H[13C][18O]O[18O]-   2.112e-10   1.933e-10    -9.675    -9.714    -0.039     (0)  
-   H[13C]O[18O]2-   2.112e-10   1.933e-10    -9.675    -9.714    -0.039     (0)  
-   H[13C][18O]2O-   2.112e-10   1.933e-10    -9.675    -9.714    -0.039     (0)  
-   [13C]O2[18O]-2   1.889e-10   1.323e-10    -9.724    -9.878    -0.155     (0)  
-[14C](-4)     1.215e-32
-   [14C]H4         1.215e-32   1.217e-32   -31.916   -31.915     0.001     (0)  
-[14C](4)      4.100e-17
-   H[14C]O3-       3.312e-17   3.030e-17   -16.480   -16.519    -0.039     (0)  
-   [14C]O2         6.891e-18   6.903e-18   -17.162   -17.161     0.001     (0)  
-   CaH[14C]O3+     6.994e-19   6.416e-19   -18.155   -18.193    -0.037     (0)  
-   H[14C][18O]O2-   6.608e-20   6.045e-20   -19.180   -19.219    -0.039     (0)  
-   H[14C]O2[18O]-   6.608e-20   6.045e-20   -19.180   -19.219    -0.039     (0)  
-   H[14C]O[18O]O-   6.608e-20   6.045e-20   -19.180   -19.219    -0.039     (0)  
-   Ca[14C]O3       3.834e-20   3.840e-20   -19.416   -19.416     0.001     (0)  
-   [14C]O[18O]     2.866e-20   2.870e-20   -19.543   -19.542     0.001     (0)  
-   [14C]O3-2       1.967e-20   1.378e-20   -19.706   -19.861    -0.155     (0)  
-   CaH[14C]O[18O]O+   1.395e-21   1.280e-21   -20.855   -20.893    -0.037     (0)  
-   CaH[14C]O2[18O]+   1.395e-21   1.280e-21   -20.855   -20.893    -0.037     (0)  
-   CaH[14C][18O]O2+   1.395e-21   1.280e-21   -20.855   -20.893    -0.037     (0)  
-   Ca[14C]O2[18O]   2.295e-22   2.299e-22   -21.639   -21.639     0.001     (0)  
-   H[14C][18O]2O-   1.318e-22   1.206e-22   -21.880   -21.919    -0.039     (0)  
-   H[14C]O[18O]2-   1.318e-22   1.206e-22   -21.880   -21.919    -0.039     (0)  
-   H[14C][18O]O[18O]-   1.318e-22   1.206e-22   -21.880   -21.919    -0.039     (0)  
-   [14C]O2[18O]-2   1.177e-22   8.247e-23   -21.929   -22.084    -0.155     (0)  
+   O2              0.000e+00   0.000e+00   -67.111   -67.110     0.001     (0)  
+   O[18O]          0.000e+00   0.000e+00   -69.510   -69.509     0.001     (0)  
+[13C](-4)     3.107e-19
+   [13C]H4         3.107e-19   3.112e-19   -18.508   -18.507     0.001     (0)  
+[13C](4)      6.519e-05
+   H[13C]O3-       5.258e-05   4.811e-05    -4.279    -4.318    -0.039     (0)  
+   [13C]O2         1.104e-05   1.105e-05    -4.957    -4.956     0.001     (0)  
+   CaH[13C]O3+     1.110e-06   1.019e-06    -5.955    -5.992    -0.037     (0)  
+   H[13C]O2[18O]-   1.049e-07   9.598e-08    -6.979    -7.018    -0.039     (0)  
+   H[13C]O[18O]O-   1.049e-07   9.598e-08    -6.979    -7.018    -0.039     (0)  
+   H[13C][18O]O2-   1.049e-07   9.598e-08    -6.979    -7.018    -0.039     (0)  
+   Ca[13C]O3       6.096e-08   6.106e-08    -7.215    -7.214     0.001     (0)  
+   [13C]O[18O]     4.589e-08   4.597e-08    -7.338    -7.338     0.001     (0)  
+   [13C]O3-2       3.127e-08   2.191e-08    -7.505    -7.659    -0.155     (0)  
+   CaH[13C]O2[18O]+   2.215e-09   2.032e-09    -8.655    -8.692    -0.037     (0)  
+   CaH[13C]O[18O]O+   2.215e-09   2.032e-09    -8.655    -8.692    -0.037     (0)  
+   CaH[13C][18O]O2+   2.215e-09   2.032e-09    -8.655    -8.692    -0.037     (0)  
+   Ca[13C]O2[18O]   3.649e-10   3.655e-10    -9.438    -9.437     0.001     (0)  
+   H[13C]O[18O]2-   2.093e-10   1.915e-10    -9.679    -9.718    -0.039     (0)  
+   H[13C][18O]2O-   2.093e-10   1.915e-10    -9.679    -9.718    -0.039     (0)  
+   H[13C][18O]O[18O]-   2.093e-10   1.915e-10    -9.679    -9.718    -0.039     (0)  
+   [13C]O2[18O]-2   1.872e-10   1.311e-10    -9.728    -9.882    -0.155     (0)  
+[14C](-4)     1.924e-31
+   [14C]H4         1.924e-31   1.927e-31   -30.716   -30.715     0.001     (0)  
+[14C](4)      4.065e-17
+   H[14C]O3-       3.284e-17   3.004e-17   -16.484   -16.522    -0.039     (0)  
+   [14C]O2         6.833e-18   6.844e-18   -17.165   -17.165     0.001     (0)  
+   CaH[14C]O3+     6.934e-19   6.361e-19   -18.159   -18.196    -0.037     (0)  
+   H[14C]O2[18O]-   6.552e-20   5.994e-20   -19.184   -19.222    -0.039     (0)  
+   H[14C]O[18O]O-   6.552e-20   5.994e-20   -19.184   -19.222    -0.039     (0)  
+   H[14C][18O]O2-   6.552e-20   5.994e-20   -19.184   -19.222    -0.039     (0)  
+   Ca[14C]O3       3.801e-20   3.808e-20   -19.420   -19.419     0.001     (0)  
+   [14C]O[18O]     2.841e-20   2.846e-20   -19.546   -19.546     0.001     (0)  
+   [14C]O3-2       1.950e-20   1.366e-20   -19.710   -19.865    -0.155     (0)  
+   CaH[14C]O2[18O]+   1.384e-21   1.269e-21   -20.859   -20.896    -0.037     (0)  
+   CaH[14C]O[18O]O+   1.384e-21   1.269e-21   -20.859   -20.896    -0.037     (0)  
+   CaH[14C][18O]O2+   1.384e-21   1.269e-21   -20.859   -20.896    -0.037     (0)  
+   Ca[14C]O2[18O]   2.275e-22   2.279e-22   -21.643   -21.642     0.001     (0)  
+   H[14C]O[18O]2-   1.307e-22   1.196e-22   -21.884   -21.922    -0.039     (0)  
+   H[14C][18O]2O-   1.307e-22   1.196e-22   -21.884   -21.922    -0.039     (0)  
+   H[14C][18O]O[18O]-   1.307e-22   1.196e-22   -21.884   -21.922    -0.039     (0)  
+   [14C]O2[18O]-2   1.167e-22   8.177e-23   -21.933   -22.087    -0.155     (0)  
 [18O](-2)     1.109e-01
    H2[18O]         1.108e-01   1.991e-03    -0.955    -2.701    -1.746     (0)  
-   HCO[18O]O-      9.383e-06   8.584e-06    -5.028    -5.066    -0.039     (0)  
-   HCO2[18O]-      9.383e-06   8.584e-06    -5.028    -5.066    -0.039     (0)  
-   HC[18O]O2-      9.383e-06   8.584e-06    -5.028    -5.066    -0.039     (0)  
-   CO[18O]         4.140e-06   4.147e-06    -5.383    -5.382     0.001     (0)  
-   CaHCO2[18O]+    1.981e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+    1.981e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+    1.981e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   HCO2[18O]-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
+   HCO[18O]O-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
+   HC[18O]O2-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
+   CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
+   CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
 [18O](0)      0.000e+00
-   O[18O]          0.000e+00   0.000e+00   -68.909   -68.908     0.001     (0)  
-   [18O]2          0.000e+00   0.000e+00   -71.910   -71.909     0.001     (0)  
+   O[18O]          0.000e+00   0.000e+00   -69.510   -69.509     0.001     (0)  
+   [18O]2          0.000e+00   0.000e+00   -72.511   -72.511     0.001     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
-  [13C][18O]2(g)   -8.85    -10.35   -1.50  [13C][18O]2
-  [13C]H4(g)      -16.85    -19.71   -2.86  [13C]H4
-  [13C]O2(g)       -3.48     -4.95   -1.47  [13C]O2
-  [13C]O[18O](g)   -5.87     -7.65   -1.79  [13C]O[18O]
+  [13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
+  [13C]H4(g)      -15.65    -18.51   -2.86  [13C]H4
+  [13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
+  [13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
   [14C][18O]2(g)  -21.06    -22.56   -1.50  [14C][18O]2
-  [14C]H4(g)      -29.05    -31.91   -2.86  [14C]H4
-  [14C]O2(g)      -15.69    -17.16   -1.47  [14C]O2
-  [14C]O[18O](g)  -18.07    -19.86   -1.79  [14C]O[18O]
-  [18O]2(g)       -69.62    -71.91   -2.29  [18O]2
+  [14C]H4(g)      -27.86    -30.72   -2.86  [14C]H4
+  [14C]O2(g)      -15.70    -17.16   -1.47  [14C]O2
+  [14C]O[18O](g)  -18.08    -19.86   -1.79  [14C]O[18O]
+  [18O]2(g)       -70.22    -72.51   -2.29  [18O]2
   C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
   Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
-  Ca[13C]O2[18O](s)  -4.16      3.54    7.71  Ca[13C]O2[18O]
-  Ca[13C]O3(s)     -1.95      6.24    8.20  Ca[13C]O3
-  Ca[13C]O[18O]2(s)  -6.85      0.84    7.69  Ca[13C]O[18O]2
+  Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
+  Ca[13C]O3(s)     -1.96      6.24    8.20  Ca[13C]O3
+  Ca[13C]O[18O]2(s)  -6.86      0.84    7.69  Ca[13C]O[18O]2
   Ca[14C][18O]3(s) -22.22    -14.07    8.15  Ca[14C][18O]3
   Ca[14C]O2[18O](s) -16.37     -8.67    7.70  Ca[14C]O2[18O]
   Ca[14C]O3(s)    -14.16     -5.97    8.19  Ca[14C]O3
@@ -17231,14 +17148,14 @@ O(0)          0.000e+00
   CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
   CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
   Calcite          -0.01     -8.49   -8.48  CaCO3
-  CH4(g)          -14.90    -17.76   -2.86  CH4
+  CH4(g)          -13.69    -16.55   -2.86  CH4
   CO2(g)           -1.53     -3.00   -1.47  CO2
   CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-  H2(g)            -9.79    -12.94   -3.15  H2
+  H2(g)            -9.49    -12.64   -3.15  H2
   H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
   H2O(g)           -1.51     -0.00    1.51  H2O
-  O2(g)           -63.62    -66.51   -2.89  O2
-  O[18O](g)       -66.32    -69.21   -2.89  O[18O]
+  O2(g)           -64.22    -67.11   -2.89  O2
+  O[18O](g)       -66.92    -69.81   -2.89  O[18O]
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -17262,6 +17179,12 @@ Beginning of batch-reaction calculations.
 
 Reaction step 1.
 
+WARNING: Maximum iterations exceeded, 100
+
+WARNING: Numerical method failed with this set of convergence parameters.
+
+WARNING: Trying reduced tolerance 1e-16 ...
+
 Using solution 1.	Solution after simulation 68.
 Using solid solution assemblage 1.	With [14C]
 Using reaction 1.	
@@ -17304,39 +17227,39 @@ Calcite                                     5.00e-04
                           CaCO2[18O](s)     3.03e-06     3.03e-06     6.05e-03
                           CaCO[18O]2(s)     6.21e-09     6.21e-09     1.24e-05
                            CaC[18O]3(s)     4.25e-12     4.25e-12     8.50e-09
-                           Ca[13C]O3(s)     5.55e-06     5.55e-06     1.11e-02
-                      Ca[13C]O2[18O](s)     3.42e-08     3.42e-08     6.84e-05
-                      Ca[13C]O[18O]2(s)     7.02e-11     7.02e-11     1.40e-07
-                       Ca[13C][18O]3(s)     4.80e-14     4.80e-14     9.60e-11
-                           Ca[14C]O3(s)     3.20e-18     3.20e-18     6.40e-15
-                      Ca[14C]O2[18O](s)     1.97e-20     1.97e-20     3.94e-17
-                      Ca[14C]O[18O]2(s)     1.00e-27     0.00e+00     2.00e-24
-                       Ca[14C][18O]3(s)     1.00e-27     0.00e+00     2.00e-24
+                           Ca[13C]O3(s)     5.51e-06     5.51e-06     1.10e-02
+                      Ca[13C]O2[18O](s)     3.39e-08     3.39e-08     6.78e-05
+                      Ca[13C]O[18O]2(s)     6.96e-11     6.96e-11     1.39e-07
+                       Ca[13C][18O]3(s)     4.76e-14     4.76e-14     9.52e-11
+                           Ca[14C]O3(s)     3.17e-18     3.17e-18     6.35e-15
+                      Ca[14C]O2[18O](s)     1.95e-20     1.95e-20     3.91e-17
+                      Ca[14C]O[18O]2(s)     4.01e-23     4.01e-23     8.02e-20
+                       Ca[14C][18O]3(s)     2.74e-26     2.64e-26     5.49e-23
 
 --------------------------------Isotope Ratios---------------------------------
 
             Isotope Ratio	       Ratio	    Input Units
 
-     R(18O)              	 1.99520e-03	        -4.9879  permil    
-     R(13C)              	 1.12589e-02	          7.036  permil    
-     R(14C)              	 6.46835e-15	        0.55008  pmc       
-     R(18O) H2O(l)       	 1.99520e-03	        -4.9895  permil    
+     R(18O)              	 1.99520e-03	        -4.9876  permil    
+     R(13C)              	 1.11634e-02	        -1.5039  permil    
+     R(14C)              	 6.41277e-15	        0.54536  pmc       
+     R(18O) H2O(l)       	 1.99520e-03	        -4.9891  permil    
      R(18O) OH-          	 1.92123e-03	        -41.877  permil    
-     R(18O) H3O+         	 2.04133e-03	         18.018  permil    
-     R(13C) CO2(aq)      	 1.11783e-02	       -0.17088  permil    
-     R(14C) CO2(aq)      	 6.37603e-15	        0.54223  pmc       
+     R(18O) H3O+         	 2.04133e-03	         18.019  permil    
+     R(13C) CO2(aq)      	 1.10835e-02	        -8.6497  permil    
+     R(14C) CO2(aq)      	 6.32125e-15	        0.53757  pmc       
      R(18O) CO2(aq)      	 2.07916e-03	         36.885  permil    
-     R(18O) HCO3-        	 1.99520e-03	        -4.9895  permil    
-     R(13C) HCO3-        	 1.12755e-02	         8.5275  permil    
-     R(14C) HCO3-        	 6.48746e-15	        0.55171  pmc       
-     R(18O) CO3-2        	 1.99520e-03	        -4.9895  permil    
-     R(13C) CO3-2        	 1.12594e-02	         7.0802  permil    
-     R(14C) CO3-2        	 6.46885e-15	        0.55012  pmc       
-     R(13C) CH4(aq)      	 1.11783e-02	       -0.17088  permil    
-     R(14C) CH4(aq)      	 6.37603e-15	        0.54223  pmc       
+     R(18O) HCO3-        	 1.99520e-03	        -4.9891  permil    
+     R(13C) HCO3-        	 1.11799e-02	      -0.025043  permil    
+     R(14C) HCO3-        	 6.43171e-15	        0.54697  pmc       
+     R(18O) CO3-2        	 1.99520e-03	        -4.9891  permil    
+     R(13C) CO3-2        	 1.11639e-02	        -1.4601  permil    
+     R(14C) CO3-2        	 6.41327e-15	         0.5454  pmc       
+     R(13C) CH4(aq)      	 1.10835e-02	        -8.6497  permil    
+     R(14C) CH4(aq)      	 6.32125e-15	        0.53757  pmc       
      R(18O) Calcite      	 2.05264e-03	         23.657  permil    
-     R(13C) Calcite      	 1.12979e-02	         10.525  permil    
-     R(14C) Calcite      	 6.51310e-15	        0.55389  pmc       
+     R(13C) Calcite      	 1.12021e-02	         1.9556  permil    
+     R(14C) Calcite      	 6.45722e-15	        0.54914  pmc       
 
 --------------------------------Isotope Alphas---------------------------------
 
@@ -17347,174 +17270,174 @@ Calcite                                     5.00e-04
 Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
 Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
 Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1   -1.5543e-12             0
+Alpha 18O HCO3-/H2O(l)                            1    4.4409e-13             0
 Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
 Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1   -1.6092e-09             0
+Alpha 18O CO3-2/H2O(l)                            1   -1.5252e-09             0
 Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
 Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
-Alpha 13C CH4(aq)/CO2(aq)                         1   -8.1046e-12             0
-Alpha 14C CH4(aq)/CO2(aq)                         1   -2.0428e-11             0
+Alpha 13C CH4(aq)/CO2(aq)                         1    1.1324e-11             0
+Alpha 14C CH4(aq)/CO2(aq)                         1    5.3291e-12             0
 Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
 Alpha 13C Calcite/CO2(aq)                    1.0107        10.641        10.641
-Alpha 14C Calcite/CO2(aq)                    1.0215        21.269        21.282
+Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 
 -----------------------------Solution composition------------------------------
 
 	Elements           Molality       Moles
 
-	C                 5.839e-03   5.822e-03
+	C                 5.840e-03   5.823e-03
 	Ca                2.451e-03   2.444e-03
-	[13C]             6.574e-05   6.555e-05
-	[14C]             3.777e-17   3.766e-17
+	[13C]             6.519e-05   6.500e-05
+	[14C]             3.745e-17   3.734e-17
 	[18O]             1.109e-01   1.106e-01
 
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.989      Charge balance
-                                       pe  =  -2.073      Adjusted to redox equilibrium
+                                       pe  =  -2.243      Adjusted to redox equilibrium
                         Activity of water  =   0.998
                  Ionic strength (mol/kgw)  =   7.138e-03
                        Mass of water (kg)  =   9.971e-01
                  Total alkalinity (eq/kg)  =   4.902e-03
-                       Total CO2 (mol/kg)  =   5.839e-03
-                         Temperature (�C)  =  25.00
-                  Electrical balance (eq)  =   3.452e-13
+                       Total CO2 (mol/kg)  =   5.840e-03
+                         Temperature (°C)  =  25.00
+                  Electrical balance (eq)  =   3.317e-13
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
-                               Iterations  =  83
+                               Iterations  = 128 (229 overall)
                                   Total H  = 1.110126e+02
                                   Total O  = 5.540996e+01
 
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm�/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
    H3O+            1.111e-07   1.027e-07    -6.954    -6.989    -0.034      0.00
    OH-             1.063e-07   9.713e-08    -6.973    -7.013    -0.039     (0)  
    H2O             5.556e+01   9.980e-01     1.745    -0.001     0.000     18.07
-C(-4)         1.178e-18
-   CH4             1.178e-18   1.180e-18   -17.929   -17.928     0.001     (0)  
-C(4)          5.839e-03
+C(-4)         2.708e-17
+   CH4             2.708e-17   2.712e-17   -16.567   -16.567     0.001     (0)  
+C(4)          5.840e-03
    HCO3-           4.703e-03   4.303e-03    -2.328    -2.366    -0.039     (0)  
-   CO2             9.957e-04   9.973e-04    -3.002    -3.001     0.001     (0)  
-   CaHCO3+         9.931e-05   9.110e-05    -4.003    -4.040    -0.037     (0)  
-   HC[18O]O2-      9.383e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
-   HCO2[18O]-      9.383e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-      9.383e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
+   CO2             9.958e-04   9.974e-04    -3.002    -3.001     0.001     (0)  
+   CaHCO3+         9.932e-05   9.111e-05    -4.003    -4.040    -0.037     (0)  
+   HCO2[18O]-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
+   HCO[18O]O-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
+   HC[18O]O2-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
    CaCO3           5.460e-06   5.469e-06    -5.263    -5.262     0.001     (0)  
-   CO[18O]         4.140e-06   4.147e-06    -5.383    -5.382     0.001     (0)  
+   CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CO3-2           2.801e-06   1.962e-06    -5.553    -5.707    -0.155     (0)  
-   CaHCO2[18O]+    1.981e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+    1.981e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+    1.981e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaCO2[18O]      3.268e-08   3.273e-08    -7.486    -7.485     0.001     (0)  
-   HC[18O]2O-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
+   CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
    HCO[18O]2-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
+   HC[18O]2O-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
-   CO2[18O]-2      1.676e-08   1.174e-08    -7.776    -7.930    -0.155     (0)  
+   CO2[18O]-2      1.677e-08   1.175e-08    -7.776    -7.930    -0.155     (0)  
 Ca            2.451e-03
    Ca+2            2.345e-03   1.659e-03    -2.630    -2.780    -0.150     (0)  
-   CaHCO3+         9.931e-05   9.110e-05    -4.003    -4.040    -0.037     (0)  
+   CaHCO3+         9.932e-05   9.111e-05    -4.003    -4.040    -0.037     (0)  
    CaCO3           5.460e-06   5.469e-06    -5.263    -5.262     0.001     (0)  
-   CaH[13C]O3+     1.120e-06   1.027e-06    -5.951    -5.988    -0.037     (0)  
-   CaHCO2[18O]+    1.981e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+    1.981e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+    1.981e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   Ca[13C]O3       6.148e-08   6.158e-08    -7.211    -7.211     0.001     (0)  
-   CaCO2[18O]      3.268e-08   3.273e-08    -7.486    -7.485     0.001     (0)  
-H(0)          2.092e-13
-   H2              1.046e-13   1.048e-13   -12.980   -12.980     0.001     (0)  
+   CaH[13C]O3+     1.110e-06   1.019e-06    -5.955    -5.992    -0.037     (0)  
+   CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   Ca[13C]O3       6.096e-08   6.106e-08    -7.215    -7.214     0.001     (0)  
+   CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
+H(0)          4.581e-13
+   H2              2.290e-13   2.294e-13   -12.640   -12.639     0.001     (0)  
 O(0)          0.000e+00
-   O2              0.000e+00   0.000e+00   -66.423   -66.422     0.001     (0)  
-   O[18O]          0.000e+00   0.000e+00   -68.822   -68.821     0.001     (0)  
-[13C](-4)     1.317e-20
-   [13C]H4         1.317e-20   1.319e-20   -19.881   -19.880     0.001     (0)  
-[13C](4)      6.574e-05
-   H[13C]O3-       5.303e-05   4.851e-05    -4.275    -4.314    -0.039     (0)  
-   [13C]O2         1.113e-05   1.115e-05    -4.953    -4.953     0.001     (0)  
-   CaH[13C]O3+     1.120e-06   1.027e-06    -5.951    -5.988    -0.037     (0)  
-   H[13C][18O]O2-   1.058e-07   9.680e-08    -6.976    -7.014    -0.039     (0)  
-   H[13C]O2[18O]-   1.058e-07   9.680e-08    -6.976    -7.014    -0.039     (0)  
-   H[13C]O[18O]O-   1.058e-07   9.680e-08    -6.976    -7.014    -0.039     (0)  
-   Ca[13C]O3       6.148e-08   6.158e-08    -7.211    -7.211     0.001     (0)  
-   [13C]O[18O]     4.628e-08   4.636e-08    -7.335    -7.334     0.001     (0)  
-   [13C]O3-2       3.154e-08   2.209e-08    -7.501    -7.656    -0.155     (0)  
-   CaH[13C]O[18O]O+   2.234e-09   2.050e-09    -8.651    -8.688    -0.037     (0)  
-   CaH[13C][18O]O2+   2.234e-09   2.050e-09    -8.651    -8.688    -0.037     (0)  
-   CaH[13C]O2[18O]+   2.234e-09   2.050e-09    -8.651    -8.688    -0.037     (0)  
-   Ca[13C]O2[18O]   3.680e-10   3.686e-10    -9.434    -9.433     0.001     (0)  
-   H[13C][18O]O[18O]-   2.111e-10   1.931e-10    -9.676    -9.714    -0.039     (0)  
-   H[13C]O[18O]2-   2.111e-10   1.931e-10    -9.676    -9.714    -0.039     (0)  
-   H[13C][18O]2O-   2.111e-10   1.931e-10    -9.676    -9.714    -0.039     (0)  
-   [13C]O2[18O]-2   1.888e-10   1.322e-10    -9.724    -9.879    -0.155     (0)  
-[14C](-4)     7.511e-33
-   [14C]H4         7.511e-33   7.523e-33   -32.124   -32.124     0.001     (0)  
-[14C](4)      3.777e-17
-   H[14C]O3-       3.051e-17   2.791e-17   -16.516   -16.554    -0.039     (0)  
-   [14C]O2         6.349e-18   6.359e-18   -17.197   -17.197     0.001     (0)  
-   CaH[14C]O3+     6.443e-19   5.910e-19   -18.191   -18.228    -0.037     (0)  
-   H[14C][18O]O2-   6.087e-20   5.569e-20   -19.216   -19.254    -0.039     (0)  
-   H[14C]O2[18O]-   6.087e-20   5.569e-20   -19.216   -19.254    -0.039     (0)  
-   H[14C]O[18O]O-   6.087e-20   5.569e-20   -19.216   -19.254    -0.039     (0)  
-   Ca[14C]O3       3.532e-20   3.538e-20   -19.452   -19.451     0.001     (0)  
-   [14C]O[18O]     2.640e-20   2.644e-20   -19.578   -19.578     0.001     (0)  
-   [14C]O3-2       1.812e-20   1.269e-20   -19.742   -19.896    -0.155     (0)  
-   CaH[14C]O[18O]O+   1.285e-21   1.179e-21   -20.891   -20.928    -0.037     (0)  
-   CaH[14C]O2[18O]+   1.285e-21   1.179e-21   -20.891   -20.928    -0.037     (0)  
-   CaH[14C][18O]O2+   1.285e-21   1.179e-21   -20.891   -20.928    -0.037     (0)  
-   Ca[14C]O2[18O]   2.114e-22   2.118e-22   -21.675   -21.674     0.001     (0)  
-   H[14C]O[18O]2-   1.215e-22   1.111e-22   -21.916   -21.954    -0.039     (0)  
-   H[14C][18O]O[18O]-   1.215e-22   1.111e-22   -21.916   -21.954    -0.039     (0)  
-   H[14C][18O]2O-   1.215e-22   1.111e-22   -21.916   -21.954    -0.039     (0)  
-   [14C]O2[18O]-2   1.084e-22   7.597e-23   -21.965   -22.119    -0.155     (0)  
+   O2              0.000e+00   0.000e+00   -67.104   -67.103     0.001     (0)  
+   O[18O]          0.000e+00   0.000e+00   -69.503   -69.502     0.001     (0)  
+[13C](-4)     3.001e-19
+   [13C]H4         3.001e-19   3.006e-19   -18.523   -18.522     0.001     (0)  
+[13C](4)      6.519e-05
+   H[13C]O3-       5.258e-05   4.811e-05    -4.279    -4.318    -0.039     (0)  
+   [13C]O2         1.104e-05   1.105e-05    -4.957    -4.956     0.001     (0)  
+   CaH[13C]O3+     1.110e-06   1.019e-06    -5.955    -5.992    -0.037     (0)  
+   H[13C]O2[18O]-   1.049e-07   9.598e-08    -6.979    -7.018    -0.039     (0)  
+   H[13C]O[18O]O-   1.049e-07   9.598e-08    -6.979    -7.018    -0.039     (0)  
+   H[13C][18O]O2-   1.049e-07   9.598e-08    -6.979    -7.018    -0.039     (0)  
+   Ca[13C]O3       6.096e-08   6.106e-08    -7.215    -7.214     0.001     (0)  
+   [13C]O[18O]     4.589e-08   4.597e-08    -7.338    -7.338     0.001     (0)  
+   [13C]O3-2       3.127e-08   2.191e-08    -7.505    -7.659    -0.155     (0)  
+   CaH[13C]O2[18O]+   2.215e-09   2.032e-09    -8.655    -8.692    -0.037     (0)  
+   CaH[13C]O[18O]O+   2.215e-09   2.032e-09    -8.655    -8.692    -0.037     (0)  
+   CaH[13C][18O]O2+   2.215e-09   2.032e-09    -8.655    -8.692    -0.037     (0)  
+   Ca[13C]O2[18O]   3.649e-10   3.655e-10    -9.438    -9.437     0.001     (0)  
+   H[13C]O[18O]2-   2.093e-10   1.915e-10    -9.679    -9.718    -0.039     (0)  
+   H[13C][18O]2O-   2.093e-10   1.915e-10    -9.679    -9.718    -0.039     (0)  
+   H[13C][18O]O[18O]-   2.093e-10   1.915e-10    -9.679    -9.718    -0.039     (0)  
+   [13C]O2[18O]-2   1.872e-10   1.311e-10    -9.728    -9.882    -0.155     (0)  
+[14C](-4)     1.712e-31
+   [14C]H4         1.712e-31   1.714e-31   -30.767   -30.766     0.001     (0)  
+[14C](4)      3.745e-17
+   H[14C]O3-       3.025e-17   2.768e-17   -16.519   -16.558    -0.039     (0)  
+   [14C]O2         6.295e-18   6.305e-18   -17.201   -17.200     0.001     (0)  
+   CaH[14C]O3+     6.388e-19   5.860e-19   -18.195   -18.232    -0.037     (0)  
+   H[14C]O2[18O]-   6.036e-20   5.522e-20   -19.219   -19.258    -0.039     (0)  
+   H[14C]O[18O]O-   6.036e-20   5.522e-20   -19.219   -19.258    -0.039     (0)  
+   H[14C][18O]O2-   6.036e-20   5.522e-20   -19.219   -19.258    -0.039     (0)  
+   Ca[14C]O3       3.502e-20   3.508e-20   -19.456   -19.455     0.001     (0)  
+   [14C]O[18O]     2.618e-20   2.622e-20   -19.582   -19.581     0.001     (0)  
+   [14C]O3-2       1.796e-20   1.258e-20   -19.746   -19.900    -0.155     (0)  
+   CaH[14C]O2[18O]+   1.275e-21   1.169e-21   -20.895   -20.932    -0.037     (0)  
+   CaH[14C]O[18O]O+   1.275e-21   1.169e-21   -20.895   -20.932    -0.037     (0)  
+   CaH[14C][18O]O2+   1.275e-21   1.169e-21   -20.895   -20.932    -0.037     (0)  
+   Ca[14C]O2[18O]   2.096e-22   2.100e-22   -21.679   -21.678     0.001     (0)  
+   H[14C]O[18O]2-   1.204e-22   1.102e-22   -21.919   -21.958    -0.039     (0)  
+   H[14C][18O]2O-   1.204e-22   1.102e-22   -21.919   -21.958    -0.039     (0)  
+   H[14C][18O]O[18O]-   1.204e-22   1.102e-22   -21.919   -21.958    -0.039     (0)  
+   [14C]O2[18O]-2   1.075e-22   7.533e-23   -21.968   -22.123    -0.155     (0)  
 [18O](-2)     1.109e-01
    H2[18O]         1.108e-01   1.991e-03    -0.955    -2.701    -1.746     (0)  
-   HCO[18O]O-      9.383e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
-   HCO2[18O]-      9.383e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
-   HC[18O]O2-      9.383e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
-   CO[18O]         4.140e-06   4.147e-06    -5.383    -5.382     0.001     (0)  
-   CaHCO2[18O]+    1.981e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+    1.981e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+    1.981e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   HCO2[18O]-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
+   HCO[18O]O-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
+   HC[18O]O2-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
+   CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
+   CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
 [18O](0)      0.000e+00
-   O[18O]          0.000e+00   0.000e+00   -68.822   -68.821     0.001     (0)  
-   [18O]2          0.000e+00   0.000e+00   -71.823   -71.822     0.001     (0)  
+   O[18O]          0.000e+00   0.000e+00   -69.503   -69.502     0.001     (0)  
+   [18O]2          0.000e+00   0.000e+00   -72.504   -72.503     0.001     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
-  [13C][18O]2(g)   -8.85    -10.35   -1.50  [13C][18O]2
-  [13C]H4(g)      -17.02    -19.88   -2.86  [13C]H4
-  [13C]O2(g)       -3.48     -4.95   -1.47  [13C]O2
-  [13C]O[18O](g)   -5.87     -7.65   -1.79  [13C]O[18O]
-  [14C][18O]2(g)  -21.09    -22.60   -1.50  [14C][18O]2
-  [14C]H4(g)      -29.26    -32.12   -2.86  [14C]H4
+  [13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
+  [13C]H4(g)      -15.66    -18.52   -2.86  [13C]H4
+  [13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
+  [13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
+  [14C][18O]2(g)  -21.10    -22.60   -1.50  [14C][18O]2
+  [14C]H4(g)      -27.91    -30.77   -2.86  [14C]H4
   [14C]O2(g)      -15.73    -17.20   -1.47  [14C]O2
   [14C]O[18O](g)  -18.11    -19.90   -1.79  [14C]O[18O]
-  [18O]2(g)       -69.53    -71.82   -2.29  [18O]2
+  [18O]2(g)       -70.21    -72.50   -2.29  [18O]2
   C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
   Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
   Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
-  Ca[13C]O3(s)     -1.95      6.24    8.20  Ca[13C]O3
-  Ca[13C]O[18O]2(s)  -6.85      0.84    7.69  Ca[13C]O[18O]2
-  Ca[14C][18O]3(s) -22.26    -14.10    8.15  Ca[14C][18O]3
-  Ca[14C]O2[18O](s) -16.40     -8.70    7.70  Ca[14C]O2[18O]
-  Ca[14C]O3(s)    -14.19     -6.00    8.19  Ca[14C]O3
-  Ca[14C]O[18O]2(s) -19.09    -11.40    7.69  Ca[14C]O[18O]2
+  Ca[13C]O3(s)     -1.96      6.24    8.20  Ca[13C]O3
+  Ca[13C]O[18O]2(s)  -6.86      0.84    7.69  Ca[13C]O[18O]2
+  Ca[14C][18O]3(s) -22.26    -14.11    8.15  Ca[14C][18O]3
+  Ca[14C]O2[18O](s) -16.41     -8.71    7.70  Ca[14C]O2[18O]
+  Ca[14C]O3(s)    -14.20     -6.01    8.19  Ca[14C]O3
+  Ca[14C]O[18O]2(s) -19.10    -11.41    7.69  Ca[14C]O[18O]2
   CaC[18O]3(s)     -8.07      0.09    8.16  CaC[18O]3
   CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
   CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
   Calcite          -0.01     -8.49   -8.48  CaCO3
-  CH4(g)          -15.07    -17.93   -2.86  CH4
+  CH4(g)          -13.71    -16.57   -2.86  CH4
   CO2(g)           -1.53     -3.00   -1.47  CO2
   CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-  H2(g)            -9.83    -12.98   -3.15  H2
+  H2(g)            -9.49    -12.64   -3.15  H2
   H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
   H2O(g)           -1.51     -0.00    1.51  H2O
-  O2(g)           -63.53    -66.42   -2.89  O2
-  O[18O](g)       -66.23    -69.12   -2.89  O[18O]
+  O2(g)           -64.21    -67.10   -2.89  O2
+  O[18O](g)       -66.91    -69.80   -2.89  O[18O]
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -17580,39 +17503,39 @@ Calcite                                     5.00e-04
                           CaCO2[18O](s)     3.03e-06     3.03e-06     6.05e-03
                           CaCO[18O]2(s)     6.21e-09     6.21e-09     1.24e-05
                            CaC[18O]3(s)     4.25e-12     4.25e-12     8.50e-09
-                           Ca[13C]O3(s)     5.55e-06     5.55e-06     1.11e-02
-                      Ca[13C]O2[18O](s)     3.42e-08     3.42e-08     6.83e-05
-                      Ca[13C]O[18O]2(s)     7.01e-11     7.01e-11     1.40e-07
-                       Ca[13C][18O]3(s)     4.80e-14     4.80e-14     9.60e-11
-                           Ca[14C]O3(s)     2.95e-18     2.95e-18     5.90e-15
-                      Ca[14C]O2[18O](s)     1.82e-20     1.82e-20     3.63e-17
-                      Ca[14C]O[18O]2(s)     3.73e-23     3.73e-23     7.45e-20
-                       Ca[14C][18O]3(s)     1.00e-27     0.00e+00     2.00e-24
+                           Ca[13C]O3(s)     5.51e-06     5.51e-06     1.10e-02
+                      Ca[13C]O2[18O](s)     3.39e-08     3.39e-08     6.78e-05
+                      Ca[13C]O[18O]2(s)     6.96e-11     6.96e-11     1.39e-07
+                       Ca[13C][18O]3(s)     4.76e-14     4.76e-14     9.52e-11
+                           Ca[14C]O3(s)     2.92e-18     2.92e-18     5.85e-15
+                      Ca[14C]O2[18O](s)     1.80e-20     1.80e-20     3.60e-17
+                      Ca[14C]O[18O]2(s)     3.70e-23     3.69e-23     7.39e-20
+                       Ca[14C][18O]3(s)     2.53e-26     2.43e-26     5.06e-23
 
 --------------------------------Isotope Ratios---------------------------------
 
             Isotope Ratio	       Ratio	    Input Units
 
-     R(18O)              	 1.99520e-03	        -4.9878  permil    
-     R(13C)              	 1.12515e-02	         6.3745  permil    
-     R(14C)              	 5.95878e-15	        0.50675  pmc       
-     R(18O) H2O(l)       	 1.99520e-03	        -4.9893  permil    
-     R(18O) OH-          	 1.92123e-03	        -41.877  permil    
+     R(18O)              	 1.99520e-03	        -4.9875  permil    
+     R(13C)              	 1.11635e-02	        -1.4948  permil    
+     R(14C)              	 5.90762e-15	         0.5024  pmc       
+     R(18O) H2O(l)       	 1.99520e-03	         -4.989  permil    
+     R(18O) OH-          	 1.92123e-03	        -41.876  permil    
      R(18O) H3O+         	 2.04133e-03	         18.019  permil    
-     R(13C) CO2(aq)      	 1.11709e-02	       -0.82765  permil    
-     R(14C) CO2(aq)      	 5.87374e-15	        0.49952  pmc       
+     R(13C) CO2(aq)      	 1.10836e-02	        -8.6406  permil    
+     R(14C) CO2(aq)      	 5.82331e-15	        0.49523  pmc       
      R(18O) CO2(aq)      	 2.07916e-03	         36.885  permil    
-     R(18O) HCO3-        	 1.99520e-03	        -4.9893  permil    
-     R(13C) HCO3-        	 1.12681e-02	          7.865  permil    
-     R(14C) HCO3-        	 5.97638e-15	        0.50824  pmc       
-     R(18O) CO3-2        	 1.99520e-03	        -4.9893  permil    
-     R(13C) CO3-2        	 1.12520e-02	         6.4187  permil    
-     R(14C) CO3-2        	 5.95924e-15	        0.50679  pmc       
-     R(13C) CH4(aq)      	 1.11709e-02	       -0.82765  permil    
-     R(14C) CH4(aq)      	 5.87374e-15	        0.49952  pmc       
+     R(18O) HCO3-        	 1.99520e-03	         -4.989  permil    
+     R(13C) HCO3-        	 1.11800e-02	      -0.015926  permil    
+     R(14C) HCO3-        	 5.92507e-15	        0.50388  pmc       
+     R(18O) CO3-2        	 1.99520e-03	         -4.989  permil    
+     R(13C) CO3-2        	 1.11640e-02	         -1.451  permil    
+     R(14C) CO3-2        	 5.90808e-15	        0.50244  pmc       
+     R(13C) CH4(aq)      	 1.10836e-02	        -8.6406  permil    
+     R(14C) CH4(aq)      	 5.82331e-15	        0.49523  pmc       
      R(18O) Calcite      	 2.05264e-03	         23.657  permil    
-     R(13C) Calcite      	 1.12905e-02	         9.8613  permil    
-     R(14C) Calcite      	 6.00008e-15	        0.51026  pmc       
+     R(13C) Calcite      	 1.12022e-02	         1.9647  permil    
+     R(14C) Calcite      	 5.94857e-15	        0.50588  pmc       
 
 --------------------------------Isotope Alphas---------------------------------
 
@@ -17623,14 +17546,14 @@ Calcite                                     5.00e-04
 Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
 Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
 Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1   -4.1078e-12             0
+Alpha 18O HCO3-/H2O(l)                            1   -3.6637e-12             0
 Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
 Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1   -1.7095e-09             0
+Alpha 18O CO3-2/H2O(l)                            1   -1.6285e-09             0
 Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
 Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
-Alpha 13C CH4(aq)/CO2(aq)                         1   -2.9976e-12             0
-Alpha 14C CH4(aq)/CO2(aq)                         1    1.1102e-11             0
+Alpha 13C CH4(aq)/CO2(aq)                         1   -6.2172e-12             0
+Alpha 14C CH4(aq)/CO2(aq)                         1   -5.9952e-12             0
 Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
 Alpha 13C Calcite/CO2(aq)                    1.0107        10.641        10.641
 Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
@@ -17639,143 +17562,143 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 
 	Elements           Molality       Moles
 
-	C                 5.839e-03   5.822e-03
+	C                 5.840e-03   5.823e-03
 	Ca                2.451e-03   2.444e-03
-	[13C]             6.570e-05   6.551e-05
-	[14C]             3.479e-17   3.469e-17
+	[13C]             6.519e-05   6.500e-05
+	[14C]             3.450e-17   3.440e-17
 	[18O]             1.109e-01   1.106e-01
 
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.989      Charge balance
-                                       pe  =  -2.122      Adjusted to redox equilibrium
+                                       pe  =  -2.272      Adjusted to redox equilibrium
                         Activity of water  =   0.998
                  Ionic strength (mol/kgw)  =   7.138e-03
                        Mass of water (kg)  =   9.971e-01
                  Total alkalinity (eq/kg)  =   4.902e-03
-                       Total CO2 (mol/kg)  =   5.839e-03
-                         Temperature (�C)  =  25.00
-                  Electrical balance (eq)  =   3.452e-13
+                       Total CO2 (mol/kg)  =   5.840e-03
+                         Temperature (°C)  =  25.00
+                  Electrical balance (eq)  =   3.317e-13
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
-                               Iterations  =  52
+                               Iterations  = 100
                                   Total H  = 1.110126e+02
                                   Total O  = 5.540996e+01
 
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm�/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
    H3O+            1.111e-07   1.027e-07    -6.954    -6.989    -0.034      0.00
    OH-             1.063e-07   9.713e-08    -6.973    -7.013    -0.039     (0)  
    H2O             5.556e+01   9.980e-01     1.745    -0.001     0.000     18.07
-C(-4)         2.922e-18
-   CH4             2.922e-18   2.927e-18   -17.534   -17.534     0.001     (0)  
-C(4)          5.839e-03
+C(-4)         4.638e-17
+   CH4             4.638e-17   4.646e-17   -16.334   -16.333     0.001     (0)  
+C(4)          5.840e-03
    HCO3-           4.703e-03   4.303e-03    -2.328    -2.366    -0.039     (0)  
-   CO2             9.957e-04   9.973e-04    -3.002    -3.001     0.001     (0)  
-   CaHCO3+         9.931e-05   9.110e-05    -4.003    -4.040    -0.037     (0)  
-   HCO2[18O]-      9.383e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-      9.383e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
-   HC[18O]O2-      9.383e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
+   CO2             9.958e-04   9.974e-04    -3.002    -3.001     0.001     (0)  
+   CaHCO3+         9.932e-05   9.111e-05    -4.003    -4.040    -0.037     (0)  
+   HCO2[18O]-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
+   HCO[18O]O-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
+   HC[18O]O2-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
    CaCO3           5.460e-06   5.469e-06    -5.263    -5.262     0.001     (0)  
-   CO[18O]         4.140e-06   4.147e-06    -5.383    -5.382     0.001     (0)  
+   CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CO3-2           2.801e-06   1.962e-06    -5.553    -5.707    -0.155     (0)  
-   CaHCO2[18O]+    1.981e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+    1.981e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+    1.981e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-   HC[18O]2O-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HCO[18O]2-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
+   HC[18O]2O-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
-   CO2[18O]-2      1.676e-08   1.174e-08    -7.776    -7.930    -0.155     (0)  
+   CO2[18O]-2      1.677e-08   1.175e-08    -7.776    -7.930    -0.155     (0)  
 Ca            2.451e-03
    Ca+2            2.345e-03   1.659e-03    -2.630    -2.780    -0.150     (0)  
-   CaHCO3+         9.931e-05   9.110e-05    -4.003    -4.040    -0.037     (0)  
+   CaHCO3+         9.932e-05   9.111e-05    -4.003    -4.040    -0.037     (0)  
    CaCO3           5.460e-06   5.469e-06    -5.263    -5.262     0.001     (0)  
-   CaH[13C]O3+     1.119e-06   1.027e-06    -5.951    -5.989    -0.037     (0)  
-   CaHCO2[18O]+    1.981e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+    1.981e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+    1.981e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   Ca[13C]O3       6.144e-08   6.154e-08    -7.212    -7.211     0.001     (0)  
+   CaH[13C]O3+     1.110e-06   1.019e-06    -5.955    -5.992    -0.037     (0)  
+   CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   Ca[13C]O3       6.096e-08   6.106e-08    -7.215    -7.214     0.001     (0)  
    CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-H(0)          2.625e-13
-   H2              1.313e-13   1.315e-13   -12.882   -12.881     0.001     (0)  
+H(0)          5.240e-13
+   H2              2.620e-13   2.624e-13   -12.582   -12.581     0.001     (0)  
 O(0)          0.000e+00
-   O2              0.000e+00   0.000e+00   -66.620   -66.620     0.001     (0)  
-   O[18O]          0.000e+00   0.000e+00   -69.019   -69.019     0.001     (0)  
-[13C](-4)     3.265e-20
-   [13C]H4         3.265e-20   3.270e-20   -19.486   -19.485     0.001     (0)  
-[13C](4)      6.570e-05
-   H[13C]O3-       5.299e-05   4.848e-05    -4.276    -4.314    -0.039     (0)  
-   [13C]O2         1.112e-05   1.114e-05    -4.954    -4.953     0.001     (0)  
-   CaH[13C]O3+     1.119e-06   1.027e-06    -5.951    -5.989    -0.037     (0)  
-   H[13C]O2[18O]-   1.057e-07   9.673e-08    -6.976    -7.014    -0.039     (0)  
-   H[13C]O[18O]O-   1.057e-07   9.673e-08    -6.976    -7.014    -0.039     (0)  
-   H[13C][18O]O2-   1.057e-07   9.673e-08    -6.976    -7.014    -0.039     (0)  
-   Ca[13C]O3       6.144e-08   6.154e-08    -7.212    -7.211     0.001     (0)  
-   [13C]O[18O]     4.625e-08   4.633e-08    -7.335    -7.334     0.001     (0)  
-   [13C]O3-2       3.152e-08   2.208e-08    -7.501    -7.656    -0.155     (0)  
-   CaH[13C][18O]O2+   2.233e-09   2.048e-09    -8.651    -8.689    -0.037     (0)  
-   CaH[13C]O2[18O]+   2.233e-09   2.048e-09    -8.651    -8.689    -0.037     (0)  
-   CaH[13C]O[18O]O+   2.233e-09   2.048e-09    -8.651    -8.689    -0.037     (0)  
-   Ca[13C]O2[18O]   3.677e-10   3.683e-10    -9.434    -9.434     0.001     (0)  
-   H[13C][18O]O[18O]-   2.110e-10   1.930e-10    -9.676    -9.714    -0.039     (0)  
-   H[13C]O[18O]2-   2.110e-10   1.930e-10    -9.676    -9.714    -0.039     (0)  
-   H[13C][18O]2O-   2.110e-10   1.930e-10    -9.676    -9.714    -0.039     (0)  
-   [13C]O2[18O]-2   1.886e-10   1.322e-10    -9.724    -9.879    -0.155     (0)  
-[14C](-4)     1.717e-32
-   [14C]H4         1.717e-32   1.719e-32   -31.765   -31.765     0.001     (0)  
-[14C](4)      3.479e-17
-   H[14C]O3-       2.811e-17   2.571e-17   -16.551   -16.590    -0.039     (0)  
-   [14C]O2         5.848e-18   5.858e-18   -17.233   -17.232     0.001     (0)  
-   CaH[14C]O3+     5.935e-19   5.445e-19   -18.227   -18.264    -0.037     (0)  
-   H[14C][18O]O2-   5.608e-20   5.130e-20   -19.251   -19.290    -0.039     (0)  
-   H[14C]O2[18O]-   5.608e-20   5.130e-20   -19.251   -19.290    -0.039     (0)  
-   H[14C]O[18O]O-   5.608e-20   5.130e-20   -19.251   -19.290    -0.039     (0)  
-   Ca[14C]O3       3.254e-20   3.259e-20   -19.488   -19.487     0.001     (0)  
-   [14C]O[18O]     2.432e-20   2.436e-20   -19.614   -19.613     0.001     (0)  
-   [14C]O3-2       1.669e-20   1.169e-20   -19.778   -19.932    -0.155     (0)  
-   CaH[14C]O[18O]O+   1.184e-21   1.086e-21   -20.927   -20.964    -0.037     (0)  
-   CaH[14C]O2[18O]+   1.184e-21   1.086e-21   -20.927   -20.964    -0.037     (0)  
-   CaH[14C][18O]O2+   1.184e-21   1.086e-21   -20.927   -20.964    -0.037     (0)  
-   Ca[14C]O2[18O]   1.948e-22   1.951e-22   -21.711   -21.710     0.001     (0)  
-   H[14C][18O]O[18O]-   1.119e-22   1.024e-22   -21.951   -21.990    -0.039     (0)  
-   H[14C][18O]2O-   1.119e-22   1.024e-22   -21.951   -21.990    -0.039     (0)  
-   H[14C]O[18O]2-   1.119e-22   1.024e-22   -21.951   -21.990    -0.039     (0)  
-   [14C]O2[18O]-2   9.991e-23   6.999e-23   -22.000   -22.155    -0.155     (0)  
+   O2              0.000e+00   0.000e+00   -67.221   -67.220     0.001     (0)  
+   O[18O]          0.000e+00   0.000e+00   -69.620   -69.619     0.001     (0)  
+[13C](-4)     5.141e-19
+   [13C]H4         5.141e-19   5.149e-19   -18.289   -18.288     0.001     (0)  
+[13C](4)      6.519e-05
+   H[13C]O3-       5.258e-05   4.811e-05    -4.279    -4.318    -0.039     (0)  
+   [13C]O2         1.104e-05   1.106e-05    -4.957    -4.956     0.001     (0)  
+   CaH[13C]O3+     1.110e-06   1.019e-06    -5.955    -5.992    -0.037     (0)  
+   H[13C]O2[18O]-   1.049e-07   9.598e-08    -6.979    -7.018    -0.039     (0)  
+   H[13C]O[18O]O-   1.049e-07   9.598e-08    -6.979    -7.018    -0.039     (0)  
+   H[13C][18O]O2-   1.049e-07   9.598e-08    -6.979    -7.018    -0.039     (0)  
+   Ca[13C]O3       6.096e-08   6.106e-08    -7.215    -7.214     0.001     (0)  
+   [13C]O[18O]     4.589e-08   4.597e-08    -7.338    -7.338     0.001     (0)  
+   [13C]O3-2       3.127e-08   2.191e-08    -7.505    -7.659    -0.155     (0)  
+   CaH[13C]O2[18O]+   2.215e-09   2.032e-09    -8.655    -8.692    -0.037     (0)  
+   CaH[13C]O[18O]O+   2.215e-09   2.032e-09    -8.655    -8.692    -0.037     (0)  
+   CaH[13C][18O]O2+   2.215e-09   2.032e-09    -8.655    -8.692    -0.037     (0)  
+   Ca[13C]O2[18O]   3.649e-10   3.655e-10    -9.438    -9.437     0.001     (0)  
+   H[13C]O[18O]2-   2.093e-10   1.915e-10    -9.679    -9.718    -0.039     (0)  
+   H[13C][18O]2O-   2.093e-10   1.915e-10    -9.679    -9.718    -0.039     (0)  
+   H[13C][18O]O[18O]-   2.093e-10   1.915e-10    -9.679    -9.718    -0.039     (0)  
+   [13C]O2[18O]-2   1.872e-10   1.311e-10    -9.728    -9.882    -0.155     (0)  
+[14C](-4)     2.701e-31
+   [14C]H4         2.701e-31   2.705e-31   -30.568   -30.568     0.001     (0)  
+[14C](4)      3.450e-17
+   H[14C]O3-       2.787e-17   2.550e-17   -16.555   -16.594    -0.039     (0)  
+   [14C]O2         5.799e-18   5.808e-18   -17.237   -17.236     0.001     (0)  
+   CaH[14C]O3+     5.885e-19   5.398e-19   -18.230   -18.268    -0.037     (0)  
+   H[14C]O2[18O]-   5.560e-20   5.087e-20   -19.255   -19.294    -0.039     (0)  
+   H[14C]O[18O]O-   5.560e-20   5.087e-20   -19.255   -19.294    -0.039     (0)  
+   H[14C][18O]O2-   5.560e-20   5.087e-20   -19.255   -19.294    -0.039     (0)  
+   Ca[14C]O3       3.226e-20   3.231e-20   -19.491   -19.491     0.001     (0)  
+   [14C]O[18O]     2.411e-20   2.415e-20   -19.618   -19.617     0.001     (0)  
+   [14C]O3-2       1.655e-20   1.159e-20   -19.781   -19.936    -0.155     (0)  
+   CaH[14C]O2[18O]+   1.174e-21   1.077e-21   -20.930   -20.968    -0.037     (0)  
+   CaH[14C]O[18O]O+   1.174e-21   1.077e-21   -20.930   -20.968    -0.037     (0)  
+   CaH[14C][18O]O2+   1.174e-21   1.077e-21   -20.930   -20.968    -0.037     (0)  
+   Ca[14C]O2[18O]   1.931e-22   1.934e-22   -21.714   -21.714     0.001     (0)  
+   H[14C]O[18O]2-   1.109e-22   1.015e-22   -21.955   -21.994    -0.039     (0)  
+   H[14C][18O]2O-   1.109e-22   1.015e-22   -21.955   -21.994    -0.039     (0)  
+   H[14C][18O]O[18O]-   1.109e-22   1.015e-22   -21.955   -21.994    -0.039     (0)  
+   [14C]O2[18O]-2   9.906e-23   6.939e-23   -22.004   -22.159    -0.155     (0)  
 [18O](-2)     1.109e-01
    H2[18O]         1.108e-01   1.991e-03    -0.955    -2.701    -1.746     (0)  
-   HCO[18O]O-      9.383e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
-   HCO2[18O]-      9.383e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
-   HC[18O]O2-      9.383e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
-   CO[18O]         4.140e-06   4.147e-06    -5.383    -5.382     0.001     (0)  
-   CaHCO2[18O]+    1.981e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+    1.981e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+    1.981e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   HCO2[18O]-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
+   HCO[18O]O-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
+   HC[18O]O2-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
+   CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
+   CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
 [18O](0)      0.000e+00
-   O[18O]          0.000e+00   0.000e+00   -69.019   -69.019     0.001     (0)  
-   [18O]2          0.000e+00   0.000e+00   -72.020   -72.020     0.001     (0)  
+   O[18O]          0.000e+00   0.000e+00   -69.620   -69.619     0.001     (0)  
+   [18O]2          0.000e+00   0.000e+00   -72.621   -72.620     0.001     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
-  [13C][18O]2(g)   -8.85    -10.35   -1.50  [13C][18O]2
-  [13C]H4(g)      -16.63    -19.49   -2.86  [13C]H4
-  [13C]O2(g)       -3.48     -4.95   -1.47  [13C]O2
-  [13C]O[18O](g)   -5.87     -7.65   -1.79  [13C]O[18O]
-  [14C][18O]2(g)  -21.13    -22.63   -1.50  [14C][18O]2
-  [14C]H4(g)      -28.90    -31.76   -2.86  [14C]H4
-  [14C]O2(g)      -15.76    -17.23   -1.47  [14C]O2
-  [14C]O[18O](g)  -18.15    -19.93   -1.79  [14C]O[18O]
-  [18O]2(g)       -69.73    -72.02   -2.29  [18O]2
+  [13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
+  [13C]H4(g)      -15.43    -18.29   -2.86  [13C]H4
+  [13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
+  [13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
+  [14C][18O]2(g)  -21.13    -22.64   -1.50  [14C][18O]2
+  [14C]H4(g)      -27.71    -30.57   -2.86  [14C]H4
+  [14C]O2(g)      -15.77    -17.24   -1.47  [14C]O2
+  [14C]O[18O](g)  -18.15    -19.94   -1.79  [14C]O[18O]
+  [18O]2(g)       -70.33    -72.62   -2.29  [18O]2
   C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
   Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
   Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
-  Ca[13C]O3(s)     -1.95      6.24    8.20  Ca[13C]O3
-  Ca[13C]O[18O]2(s)  -6.85      0.84    7.69  Ca[13C]O[18O]2
-  Ca[14C][18O]3(s) -22.29    -14.14    8.15  Ca[14C][18O]3
+  Ca[13C]O3(s)     -1.96      6.24    8.20  Ca[13C]O3
+  Ca[13C]O[18O]2(s)  -6.86      0.84    7.69  Ca[13C]O[18O]2
+  Ca[14C][18O]3(s) -22.30    -14.14    8.15  Ca[14C][18O]3
   Ca[14C]O2[18O](s) -16.44     -8.74    7.70  Ca[14C]O2[18O]
   Ca[14C]O3(s)    -14.23     -6.04    8.19  Ca[14C]O3
   Ca[14C]O[18O]2(s) -19.13    -11.44    7.69  Ca[14C]O[18O]2
@@ -17783,14 +17706,14 @@ O(0)          0.000e+00
   CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
   CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
   Calcite          -0.01     -8.49   -8.48  CaCO3
-  CH4(g)          -14.67    -17.53   -2.86  CH4
+  CH4(g)          -13.47    -16.33   -2.86  CH4
   CO2(g)           -1.53     -3.00   -1.47  CO2
   CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-  H2(g)            -9.73    -12.88   -3.15  H2
+  H2(g)            -9.43    -12.58   -3.15  H2
   H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
   H2O(g)           -1.51     -0.00    1.51  H2O
-  O2(g)           -63.73    -66.62   -2.89  O2
-  O[18O](g)       -66.43    -69.32   -2.89  O[18O]
+  O2(g)           -64.33    -67.22   -2.89  O2
+  O[18O](g)       -67.03    -69.92   -2.89  O[18O]
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -17862,39 +17785,39 @@ Calcite                                     5.00e-04
                           CaCO2[18O](s)     3.03e-06     3.03e-06     6.05e-03
                           CaCO[18O]2(s)     6.21e-09     6.21e-09     1.24e-05
                            CaC[18O]3(s)     4.25e-12     4.25e-12     8.50e-09
-                           Ca[13C]O3(s)     5.54e-06     5.54e-06     1.11e-02
-                      Ca[13C]O2[18O](s)     3.41e-08     3.41e-08     6.83e-05
-                      Ca[13C]O[18O]2(s)     7.01e-11     7.01e-11     1.40e-07
-                       Ca[13C][18O]3(s)     4.80e-14     4.80e-14     9.59e-11
-                           Ca[14C]O3(s)     2.72e-18     2.72e-18     5.43e-15
-                      Ca[14C]O2[18O](s)     1.67e-20     1.67e-20     3.35e-17
-                      Ca[14C]O[18O]2(s)     3.43e-23     3.43e-23     6.87e-20
-                       Ca[14C][18O]3(s)     1.01e-27     1.01e-29     2.02e-24
+                           Ca[13C]O3(s)     5.51e-06     5.51e-06     1.10e-02
+                      Ca[13C]O2[18O](s)     3.39e-08     3.39e-08     6.78e-05
+                      Ca[13C]O[18O]2(s)     6.96e-11     6.96e-11     1.39e-07
+                       Ca[13C][18O]3(s)     4.76e-14     4.76e-14     9.52e-11
+                           Ca[14C]O3(s)     2.69e-18     2.69e-18     5.39e-15
+                      Ca[14C]O2[18O](s)     1.66e-20     1.66e-20     3.32e-17
+                      Ca[14C]O[18O]2(s)     3.40e-23     3.40e-23     6.81e-20
+                       Ca[14C][18O]3(s)     2.33e-26     2.23e-26     4.66e-23
 
 --------------------------------Isotope Ratios---------------------------------
 
             Isotope Ratio	       Ratio	    Input Units
 
-     R(18O)              	 1.99520e-03	        -4.9877  permil    
-     R(13C)              	 1.12447e-02	          5.765  permil    
-     R(14C)              	 5.48936e-15	        0.46683  pmc       
-     R(18O) H2O(l)       	 1.99520e-03	        -4.9892  permil    
-     R(18O) OH-          	 1.92123e-03	        -41.877  permil    
+     R(18O)              	 1.99520e-03	        -4.9873  permil    
+     R(13C)              	 1.11636e-02	        -1.4864  permil    
+     R(14C)              	 5.44227e-15	        0.46282  pmc       
+     R(18O) H2O(l)       	 1.99520e-03	        -4.9889  permil    
+     R(18O) OH-          	 1.92123e-03	        -41.876  permil    
      R(18O) H3O+         	 2.04133e-03	         18.019  permil    
-     R(13C) CO2(aq)      	 1.11642e-02	        -1.4328  permil    
-     R(14C) CO2(aq)      	 5.41101e-15	        0.46016  pmc       
+     R(13C) CO2(aq)      	 1.10837e-02	        -8.6323  permil    
+     R(14C) CO2(aq)      	 5.36459e-15	        0.45622  pmc       
      R(18O) CO2(aq)      	 2.07916e-03	         36.885  permil    
-     R(18O) HCO3-        	 1.99520e-03	        -4.9892  permil    
-     R(13C) HCO3-        	 1.12613e-02	         7.2546  permil    
-     R(14C) HCO3-        	 5.50557e-15	        0.46821  pmc       
-     R(18O) CO3-2        	 1.99520e-03	        -4.9892  permil    
-     R(13C) CO3-2        	 1.12451e-02	         5.8091  permil    
-     R(14C) CO3-2        	 5.48978e-15	        0.46686  pmc       
-     R(13C) CH4(aq)      	 1.11642e-02	        -1.4328  permil    
-     R(14C) CH4(aq)      	 5.41101e-15	        0.46016  pmc       
-     R(18O) Calcite      	 2.05264e-03	         23.657  permil    
-     R(13C) Calcite      	 1.12836e-02	         9.2496  permil    
-     R(14C) Calcite      	 5.52740e-15	        0.47006  pmc       
+     R(18O) HCO3-        	 1.99520e-03	        -4.9889  permil    
+     R(13C) HCO3-        	 1.11801e-02	     -0.0075245  permil    
+     R(14C) HCO3-        	 5.45834e-15	        0.46419  pmc       
+     R(18O) CO3-2        	 1.99520e-03	        -4.9889  permil    
+     R(13C) CO3-2        	 1.11641e-02	        -1.4426  permil    
+     R(14C) CO3-2        	 5.44269e-15	        0.46286  pmc       
+     R(13C) CH4(aq)      	 1.10837e-02	        -8.6323  permil    
+     R(14C) CH4(aq)      	 5.36459e-15	        0.45622  pmc       
+     R(18O) Calcite      	 2.05264e-03	         23.658  permil    
+     R(13C) Calcite      	 1.12023e-02	         1.9731  permil    
+     R(14C) Calcite      	 5.47999e-15	        0.46603  pmc       
 
 --------------------------------Isotope Alphas---------------------------------
 
@@ -17905,14 +17828,14 @@ Calcite                                     5.00e-04
 Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
 Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
 Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1   -1.1102e-12             0
+Alpha 18O HCO3-/H2O(l)                            1    8.8818e-13             0
 Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
 Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1   -1.7487e-09             0
+Alpha 18O CO3-2/H2O(l)                            1   -1.6535e-09             0
 Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
 Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
-Alpha 13C CH4(aq)/CO2(aq)                         1   -1.1213e-11             0
-Alpha 14C CH4(aq)/CO2(aq)                         1   -2.3426e-11             0
+Alpha 13C CH4(aq)/CO2(aq)                         1   -1.4211e-11             0
+Alpha 14C CH4(aq)/CO2(aq)                         1   -4.2188e-12             0
 Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
 Alpha 13C Calcite/CO2(aq)                    1.0107        10.641        10.641
 Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
@@ -17921,158 +17844,158 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 
 	Elements           Molality       Moles
 
-	C                 5.839e-03   5.822e-03
+	C                 5.840e-03   5.823e-03
 	Ca                2.451e-03   2.444e-03
-	[13C]             6.566e-05   6.547e-05
-	[14C]             3.205e-17   3.196e-17
+	[13C]             6.519e-05   6.500e-05
+	[14C]             3.178e-17   3.169e-17
 	[18O]             1.109e-01   1.106e-01
 
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.989      Charge balance
-                                       pe  =  -2.163      Adjusted to redox equilibrium
+                                       pe  =  -2.275      Adjusted to redox equilibrium
                         Activity of water  =   0.998
                  Ionic strength (mol/kgw)  =   7.138e-03
                        Mass of water (kg)  =   9.971e-01
                  Total alkalinity (eq/kg)  =   4.902e-03
-                       Total CO2 (mol/kg)  =   5.839e-03
-                         Temperature (�C)  =  25.00
-                  Electrical balance (eq)  =   3.451e-13
+                       Total CO2 (mol/kg)  =   5.840e-03
+                         Temperature (°C)  =  25.00
+                  Electrical balance (eq)  =   3.317e-13
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
-                               Iterations  =  21 (122 overall)
+                               Iterations  =  78 (179 overall)
                                   Total H  = 1.110126e+02
                                   Total O  = 5.540996e+01
 
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm�/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
    H3O+            1.111e-07   1.027e-07    -6.954    -6.989    -0.034      0.00
    OH-             1.063e-07   9.713e-08    -6.973    -7.013    -0.039     (0)  
    H2O             5.556e+01   9.980e-01     1.745    -0.001     0.000     18.07
-C(-4)         6.167e-18
-   CH4             6.167e-18   6.177e-18   -17.210   -17.209     0.001     (0)  
-C(4)          5.839e-03
+C(-4)         4.914e-17
+   CH4             4.914e-17   4.923e-17   -16.309   -16.308     0.001     (0)  
+C(4)          5.840e-03
    HCO3-           4.703e-03   4.303e-03    -2.328    -2.366    -0.039     (0)  
-   CO2             9.957e-04   9.973e-04    -3.002    -3.001     0.001     (0)  
-   CaHCO3+         9.931e-05   9.110e-05    -4.003    -4.040    -0.037     (0)  
-   HCO[18O]O-      9.383e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
-   HC[18O]O2-      9.383e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
-   HCO2[18O]-      9.383e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
+   CO2             9.958e-04   9.974e-04    -3.002    -3.001     0.001     (0)  
+   CaHCO3+         9.932e-05   9.111e-05    -4.003    -4.040    -0.037     (0)  
+   HCO2[18O]-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
+   HCO[18O]O-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
+   HC[18O]O2-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
    CaCO3           5.460e-06   5.469e-06    -5.263    -5.262     0.001     (0)  
-   CO[18O]         4.140e-06   4.147e-06    -5.383    -5.382     0.001     (0)  
+   CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CO3-2           2.801e-06   1.962e-06    -5.553    -5.707    -0.155     (0)  
-   CaHCO2[18O]+    1.981e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+    1.981e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+    1.981e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-   HC[18O]2O-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HCO[18O]2-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
+   HC[18O]2O-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
-   CO2[18O]-2      1.677e-08   1.174e-08    -7.776    -7.930    -0.155     (0)  
+   CO2[18O]-2      1.677e-08   1.175e-08    -7.776    -7.930    -0.155     (0)  
 Ca            2.451e-03
    Ca+2            2.345e-03   1.659e-03    -2.630    -2.780    -0.150     (0)  
-   CaHCO3+         9.931e-05   9.110e-05    -4.003    -4.040    -0.037     (0)  
+   CaHCO3+         9.932e-05   9.111e-05    -4.003    -4.040    -0.037     (0)  
    CaCO3           5.460e-06   5.469e-06    -5.263    -5.262     0.001     (0)  
-   CaH[13C]O3+     1.118e-06   1.026e-06    -5.951    -5.989    -0.037     (0)  
-   CaHCO2[18O]+    1.981e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+    1.981e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+    1.981e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   Ca[13C]O3       6.140e-08   6.150e-08    -7.212    -7.211     0.001     (0)  
+   CaH[13C]O3+     1.110e-06   1.019e-06    -5.955    -5.992    -0.037     (0)  
+   CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   Ca[13C]O3       6.096e-08   6.106e-08    -7.215    -7.214     0.001     (0)  
    CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-H(0)          3.164e-13
-   H2              1.582e-13   1.585e-13   -12.801   -12.800     0.001     (0)  
+H(0)          5.317e-13
+   H2              2.658e-13   2.663e-13   -12.575   -12.575     0.001     (0)  
 O(0)          0.000e+00
-   O2              0.000e+00   0.000e+00   -66.782   -66.782     0.001     (0)  
-   O[18O]          0.000e+00   0.000e+00   -69.181   -69.181     0.001     (0)  
-[13C](-4)     6.885e-20
-   [13C]H4         6.885e-20   6.896e-20   -19.162   -19.161     0.001     (0)  
-[13C](4)      6.566e-05
-   H[13C]O3-       5.296e-05   4.845e-05    -4.276    -4.315    -0.039     (0)  
-   [13C]O2         1.112e-05   1.113e-05    -4.954    -4.953     0.001     (0)  
-   CaH[13C]O3+     1.118e-06   1.026e-06    -5.951    -5.989    -0.037     (0)  
-   H[13C]O[18O]O-   1.057e-07   9.667e-08    -6.976    -7.015    -0.039     (0)  
-   H[13C][18O]O2-   1.057e-07   9.667e-08    -6.976    -7.015    -0.039     (0)  
-   H[13C]O2[18O]-   1.057e-07   9.667e-08    -6.976    -7.015    -0.039     (0)  
-   Ca[13C]O3       6.140e-08   6.150e-08    -7.212    -7.211     0.001     (0)  
-   [13C]O[18O]     4.622e-08   4.630e-08    -7.335    -7.334     0.001     (0)  
-   [13C]O3-2       3.150e-08   2.206e-08    -7.502    -7.656    -0.155     (0)  
-   CaH[13C]O2[18O]+   2.231e-09   2.047e-09    -8.651    -8.689    -0.037     (0)  
-   CaH[13C]O[18O]O+   2.231e-09   2.047e-09    -8.651    -8.689    -0.037     (0)  
-   CaH[13C][18O]O2+   2.231e-09   2.047e-09    -8.651    -8.689    -0.037     (0)  
-   Ca[13C]O2[18O]   3.675e-10   3.681e-10    -9.435    -9.434     0.001     (0)  
-   H[13C][18O]O[18O]-   2.108e-10   1.929e-10    -9.676    -9.715    -0.039     (0)  
-   H[13C]O[18O]2-   2.108e-10   1.929e-10    -9.676    -9.715    -0.039     (0)  
-   H[13C][18O]2O-   2.108e-10   1.929e-10    -9.676    -9.715    -0.039     (0)  
-   [13C]O2[18O]-2   1.885e-10   1.321e-10    -9.725    -9.879    -0.155     (0)  
-[14C](-4)     3.337e-32
-   [14C]H4         3.337e-32   3.343e-32   -31.477   -31.476     0.001     (0)  
-[14C](4)      3.205e-17
-   H[14C]O3-       2.589e-17   2.369e-17   -16.587   -16.625    -0.039     (0)  
-   [14C]O2         5.388e-18   5.397e-18   -17.269   -17.268     0.001     (0)  
-   CaH[14C]O3+     5.468e-19   5.016e-19   -18.262   -18.300    -0.037     (0)  
-   H[14C][18O]O2-   5.166e-20   4.726e-20   -19.287   -19.325    -0.039     (0)  
-   H[14C]O2[18O]-   5.166e-20   4.726e-20   -19.287   -19.325    -0.039     (0)  
-   H[14C]O[18O]O-   5.166e-20   4.726e-20   -19.287   -19.325    -0.039     (0)  
-   Ca[14C]O3       2.997e-20   3.002e-20   -19.523   -19.523     0.001     (0)  
-   [14C]O[18O]     2.240e-20   2.244e-20   -19.650   -19.649     0.001     (0)  
-   [14C]O3-2       1.538e-20   1.077e-20   -19.813   -19.968    -0.155     (0)  
-   CaH[14C]O[18O]O+   1.091e-21   1.001e-21   -20.962   -21.000    -0.037     (0)  
-   CaH[14C]O2[18O]+   1.091e-21   1.001e-21   -20.962   -21.000    -0.037     (0)  
-   CaH[14C][18O]O2+   1.091e-21   1.001e-21   -20.962   -21.000    -0.037     (0)  
-   Ca[14C]O2[18O]   1.794e-22   1.797e-22   -21.746   -21.745     0.001     (0)  
-   H[14C][18O]2O-   1.031e-22   9.430e-23   -21.987   -22.025    -0.039     (0)  
-   H[14C]O[18O]2-   1.031e-22   9.430e-23   -21.987   -22.025    -0.039     (0)  
-   H[14C][18O]O[18O]-   1.031e-22   9.430e-23   -21.987   -22.025    -0.039     (0)  
-   [14C]O2[18O]-2   9.204e-23   6.448e-23   -22.036   -22.191    -0.155     (0)  
+   O2              0.000e+00   0.000e+00   -67.233   -67.232     0.001     (0)  
+   O[18O]          0.000e+00   0.000e+00   -69.632   -69.631     0.001     (0)  
+[13C](-4)     5.447e-19
+   [13C]H4         5.447e-19   5.456e-19   -18.264   -18.263     0.001     (0)  
+[13C](4)      6.519e-05
+   H[13C]O3-       5.258e-05   4.811e-05    -4.279    -4.318    -0.039     (0)  
+   [13C]O2         1.104e-05   1.106e-05    -4.957    -4.956     0.001     (0)  
+   CaH[13C]O3+     1.110e-06   1.019e-06    -5.955    -5.992    -0.037     (0)  
+   H[13C]O2[18O]-   1.049e-07   9.599e-08    -6.979    -7.018    -0.039     (0)  
+   H[13C]O[18O]O-   1.049e-07   9.599e-08    -6.979    -7.018    -0.039     (0)  
+   H[13C][18O]O2-   1.049e-07   9.599e-08    -6.979    -7.018    -0.039     (0)  
+   Ca[13C]O3       6.096e-08   6.106e-08    -7.215    -7.214     0.001     (0)  
+   [13C]O[18O]     4.590e-08   4.597e-08    -7.338    -7.338     0.001     (0)  
+   [13C]O3-2       3.127e-08   2.191e-08    -7.505    -7.659    -0.155     (0)  
+   CaH[13C]O2[18O]+   2.216e-09   2.032e-09    -8.655    -8.692    -0.037     (0)  
+   CaH[13C]O[18O]O+   2.216e-09   2.032e-09    -8.655    -8.692    -0.037     (0)  
+   CaH[13C][18O]O2+   2.216e-09   2.032e-09    -8.655    -8.692    -0.037     (0)  
+   Ca[13C]O2[18O]   3.649e-10   3.655e-10    -9.438    -9.437     0.001     (0)  
+   H[13C]O[18O]2-   2.093e-10   1.915e-10    -9.679    -9.718    -0.039     (0)  
+   H[13C][18O]2O-   2.093e-10   1.915e-10    -9.679    -9.718    -0.039     (0)  
+   H[13C][18O]O[18O]-   2.093e-10   1.915e-10    -9.679    -9.718    -0.039     (0)  
+   [13C]O2[18O]-2   1.872e-10   1.311e-10    -9.728    -9.882    -0.155     (0)  
+[14C](-4)     2.636e-31
+   [14C]H4         2.636e-31   2.641e-31   -30.579   -30.578     0.001     (0)  
+[14C](4)      3.178e-17
+   H[14C]O3-       2.567e-17   2.349e-17   -16.591   -16.629    -0.039     (0)  
+   [14C]O2         5.342e-18   5.351e-18   -17.272   -17.272     0.001     (0)  
+   CaH[14C]O3+     5.421e-19   4.973e-19   -18.266   -18.303    -0.037     (0)  
+   H[14C]O2[18O]-   5.122e-20   4.686e-20   -19.291   -19.329    -0.039     (0)  
+   H[14C]O[18O]O-   5.122e-20   4.686e-20   -19.291   -19.329    -0.039     (0)  
+   H[14C][18O]O2-   5.122e-20   4.686e-20   -19.291   -19.329    -0.039     (0)  
+   Ca[14C]O3       2.972e-20   2.977e-20   -19.527   -19.526     0.001     (0)  
+   [14C]O[18O]     2.221e-20   2.225e-20   -19.653   -19.653     0.001     (0)  
+   [14C]O3-2       1.525e-20   1.068e-20   -19.817   -19.971    -0.155     (0)  
+   CaH[14C]O2[18O]+   1.082e-21   9.922e-22   -20.966   -21.003    -0.037     (0)  
+   CaH[14C]O[18O]O+   1.082e-21   9.922e-22   -20.966   -21.003    -0.037     (0)  
+   CaH[14C][18O]O2+   1.082e-21   9.922e-22   -20.966   -21.003    -0.037     (0)  
+   Ca[14C]O2[18O]   1.779e-22   1.782e-22   -21.750   -21.749     0.001     (0)  
+   H[14C]O[18O]2-   1.022e-22   9.350e-23   -21.991   -22.029    -0.039     (0)  
+   H[14C][18O]2O-   1.022e-22   9.350e-23   -21.991   -22.029    -0.039     (0)  
+   H[14C][18O]O[18O]-   1.022e-22   9.350e-23   -21.991   -22.029    -0.039     (0)  
+   [14C]O2[18O]-2   9.125e-23   6.393e-23   -22.040   -22.194    -0.155     (0)  
 [18O](-2)     1.109e-01
    H2[18O]         1.108e-01   1.991e-03    -0.955    -2.701    -1.746     (0)  
-   HCO[18O]O-      9.383e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
-   HCO2[18O]-      9.383e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
-   HC[18O]O2-      9.383e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
-   CO[18O]         4.140e-06   4.147e-06    -5.383    -5.382     0.001     (0)  
-   CaHCO2[18O]+    1.981e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+    1.981e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+    1.981e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   HCO2[18O]-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
+   HCO[18O]O-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
+   HC[18O]O2-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
+   CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
+   CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
 [18O](0)      0.000e+00
-   O[18O]          0.000e+00   0.000e+00   -69.181   -69.181     0.001     (0)  
-   [18O]2          0.000e+00   0.000e+00   -72.182   -72.182     0.001     (0)  
+   O[18O]          0.000e+00   0.000e+00   -69.632   -69.631     0.001     (0)  
+   [18O]2          0.000e+00   0.000e+00   -72.633   -72.632     0.001     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
-  [13C][18O]2(g)   -8.85    -10.35   -1.50  [13C][18O]2
-  [13C]H4(g)      -16.30    -19.16   -2.86  [13C]H4
-  [13C]O2(g)       -3.49     -4.95   -1.47  [13C]O2
-  [13C]O[18O](g)   -5.87     -7.65   -1.79  [13C]O[18O]
-  [14C][18O]2(g)  -21.16    -22.67   -1.50  [14C][18O]2
-  [14C]H4(g)      -28.62    -31.48   -2.86  [14C]H4
+  [13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
+  [13C]H4(g)      -15.40    -18.26   -2.86  [13C]H4
+  [13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
+  [13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
+  [14C][18O]2(g)  -21.17    -22.67   -1.50  [14C][18O]2
+  [14C]H4(g)      -27.72    -30.58   -2.86  [14C]H4
   [14C]O2(g)      -15.80    -17.27   -1.47  [14C]O2
   [14C]O[18O](g)  -18.18    -19.97   -1.79  [14C]O[18O]
-  [18O]2(g)       -69.89    -72.18   -2.29  [18O]2
+  [18O]2(g)       -70.34    -72.63   -2.29  [18O]2
   C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
   Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
   Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
   Ca[13C]O3(s)     -1.96      6.24    8.20  Ca[13C]O3
-  Ca[13C]O[18O]2(s)  -6.85      0.84    7.69  Ca[13C]O[18O]2
-  Ca[14C][18O]3(s) -22.33    -14.17    8.15  Ca[14C][18O]3
-  Ca[14C]O2[18O](s) -16.48     -8.77    7.70  Ca[14C]O2[18O]
-  Ca[14C]O3(s)    -14.27     -6.07    8.19  Ca[14C]O3
-  Ca[14C]O[18O]2(s) -19.16    -11.47    7.69  Ca[14C]O[18O]2
+  Ca[13C]O[18O]2(s)  -6.86      0.84    7.69  Ca[13C]O[18O]2
+  Ca[14C][18O]3(s) -22.33    -14.18    8.15  Ca[14C][18O]3
+  Ca[14C]O2[18O](s) -16.48     -8.78    7.70  Ca[14C]O2[18O]
+  Ca[14C]O3(s)    -14.27     -6.08    8.19  Ca[14C]O3
+  Ca[14C]O[18O]2(s) -19.17    -11.48    7.69  Ca[14C]O[18O]2
   CaC[18O]3(s)     -8.07      0.09    8.16  CaC[18O]3
   CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
   CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
   Calcite          -0.01     -8.49   -8.48  CaCO3
-  CH4(g)          -14.35    -17.21   -2.86  CH4
+  CH4(g)          -13.45    -16.31   -2.86  CH4
   CO2(g)           -1.53     -3.00   -1.47  CO2
   CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-  H2(g)            -9.65    -12.80   -3.15  H2
+  H2(g)            -9.42    -12.57   -3.15  H2
   H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
   H2O(g)           -1.51     -0.00    1.51  H2O
-  O2(g)           -63.89    -66.78   -2.89  O2
-  O[18O](g)       -66.59    -69.48   -2.89  O[18O]
+  O2(g)           -64.34    -67.23   -2.89  O2
+  O[18O](g)       -67.04    -69.93   -2.89  O[18O]
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -18096,12 +18019,6 @@ Beginning of batch-reaction calculations.
 
 Reaction step 1.
 
-WARNING: Maximum iterations exceeded, 100
-
-WARNING: Numerical method failed with this set of convergence parameters.
-
-WARNING: Trying reduced tolerance 1e-16 ...
-
 Using solution 1.	Solution after simulation 71.
 Using solid solution assemblage 1.	With [14C]
 Using reaction 1.	
@@ -18144,39 +18061,39 @@ Calcite                                     5.00e-04
                           CaCO2[18O](s)     3.03e-06     3.03e-06     6.05e-03
                           CaCO[18O]2(s)     6.21e-09     6.21e-09     1.24e-05
                            CaC[18O]3(s)     4.25e-12     4.25e-12     8.50e-09
-                           Ca[13C]O3(s)     5.54e-06     5.54e-06     1.11e-02
-                      Ca[13C]O2[18O](s)     3.41e-08     3.41e-08     6.82e-05
-                      Ca[13C]O[18O]2(s)     7.00e-11     7.00e-11     1.40e-07
-                       Ca[13C][18O]3(s)     4.79e-14     4.79e-14     9.59e-11
-                           Ca[14C]O3(s)     2.50e-18     2.50e-18     5.00e-15
-                      Ca[14C]O2[18O](s)     1.54e-20     1.54e-20     3.08e-17
-                      Ca[14C]O[18O]2(s)     1.01e-27     1.01e-29     2.02e-24
-                       Ca[14C][18O]3(s)     1.01e-27     1.01e-29     2.02e-24
+                           Ca[13C]O3(s)     5.51e-06     5.51e-06     1.10e-02
+                      Ca[13C]O2[18O](s)     3.39e-08     3.39e-08     6.78e-05
+                      Ca[13C]O[18O]2(s)     6.96e-11     6.96e-11     1.39e-07
+                       Ca[13C][18O]3(s)     4.76e-14     4.76e-14     9.52e-11
+                           Ca[14C]O3(s)     2.48e-18     2.48e-18     4.96e-15
+                      Ca[14C]O2[18O](s)     1.53e-20     1.53e-20     3.06e-17
+                      Ca[14C]O[18O]2(s)     3.14e-23     3.14e-23     6.27e-20
+                       Ca[14C][18O]3(s)     2.15e-26     2.05e-26     4.29e-23
 
 --------------------------------Isotope Ratios---------------------------------
 
             Isotope Ratio	       Ratio	    Input Units
 
-     R(18O)              	 1.99520e-03	        -4.9875  permil    
-     R(13C)              	 1.12384e-02	         5.2033  permil    
-     R(14C)              	 5.05692e-15	        0.43005  pmc       
-     R(18O) H2O(l)       	 1.99520e-03	        -4.9891  permil    
+     R(18O)              	 1.99520e-03	        -4.9872  permil    
+     R(13C)              	 1.11637e-02	        -1.4786  permil    
+     R(14C)              	 5.01357e-15	        0.42636  pmc       
+     R(18O) H2O(l)       	 1.99520e-03	        -4.9887  permil    
      R(18O) OH-          	 1.92123e-03	        -41.876  permil    
      R(18O) H3O+         	 2.04133e-03	         18.019  permil    
-     R(13C) CO2(aq)      	 1.11579e-02	        -1.9905  permil    
-     R(14C) CO2(aq)      	 4.98475e-15	        0.42391  pmc       
+     R(13C) CO2(aq)      	 1.10838e-02	        -8.6246  permil    
+     R(14C) CO2(aq)      	 4.94201e-15	        0.42028  pmc       
      R(18O) CO2(aq)      	 2.07916e-03	         36.885  permil    
-     R(18O) HCO3-        	 1.99520e-03	        -4.9891  permil    
-     R(13C) HCO3-        	 1.12550e-02	         6.6921  permil    
-     R(14C) HCO3-        	 5.07186e-15	        0.43132  pmc       
-     R(18O) CO3-2        	 1.99520e-03	        -4.9891  permil    
-     R(13C) CO3-2        	 1.12389e-02	         5.2474  permil    
-     R(14C) CO3-2        	 5.05731e-15	        0.43008  pmc       
-     R(13C) CH4(aq)      	 1.11579e-02	        -1.9905  permil    
-     R(14C) CH4(aq)      	 4.98475e-15	        0.42391  pmc       
-     R(18O) Calcite      	 2.05264e-03	         23.657  permil    
-     R(13C) Calcite      	 1.12773e-02	          8.686  permil    
-     R(14C) Calcite      	 5.09191e-15	        0.43303  pmc       
+     R(18O) HCO3-        	 1.99520e-03	        -4.9887  permil    
+     R(13C) HCO3-        	 1.11802e-02	     0.00021706  permil    
+     R(14C) HCO3-        	 5.02838e-15	        0.42762  pmc       
+     R(18O) CO3-2        	 1.99520e-03	        -4.9887  permil    
+     R(13C) CO3-2        	 1.11642e-02	        -1.4349  permil    
+     R(14C) CO3-2        	 5.01395e-15	         0.4264  pmc       
+     R(13C) CH4(aq)      	 1.10838e-02	        -8.6246  permil    
+     R(14C) CH4(aq)      	 4.94201e-15	        0.42028  pmc       
+     R(18O) Calcite      	 2.05264e-03	         23.658  permil    
+     R(13C) Calcite      	 1.12023e-02	         1.9809  permil    
+     R(14C) Calcite      	 5.04831e-15	        0.42932  pmc       
 
 --------------------------------Isotope Alphas---------------------------------
 
@@ -18187,159 +18104,159 @@ Calcite                                     5.00e-04
 Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
 Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
 Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1   -2.7756e-12             0
+Alpha 18O HCO3-/H2O(l)                            1   -7.9936e-12             0
 Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
 Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1   -1.6063e-09             0
+Alpha 18O CO3-2/H2O(l)                            1   -1.7574e-09             0
 Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
 Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
-Alpha 13C CH4(aq)/CO2(aq)                         1    5.9952e-12             0
-Alpha 14C CH4(aq)/CO2(aq)                         1   -4.5519e-12             0
+Alpha 13C CH4(aq)/CO2(aq)                         1    1.5321e-11             0
+Alpha 14C CH4(aq)/CO2(aq)                         1    8.8818e-12             0
 Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
 Alpha 13C Calcite/CO2(aq)                    1.0107        10.641        10.641
-Alpha 14C Calcite/CO2(aq)                    1.0215        21.269        21.282
+Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 
 -----------------------------Solution composition------------------------------
 
 	Elements           Molality       Moles
 
-	C                 5.839e-03   5.822e-03
+	C                 5.840e-03   5.823e-03
 	Ca                2.451e-03   2.444e-03
-	[13C]             6.562e-05   6.543e-05
-	[14C]             2.953e-17   2.944e-17
+	[13C]             6.519e-05   6.500e-05
+	[14C]             2.928e-17   2.919e-17
 	[18O]             1.109e-01   1.106e-01
 
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.989      Charge balance
-                                       pe  =  -2.199      Adjusted to redox equilibrium
+                                       pe  =  -2.265      Adjusted to redox equilibrium
                         Activity of water  =   0.998
                  Ionic strength (mol/kgw)  =   7.138e-03
                        Mass of water (kg)  =   9.971e-01
                  Total alkalinity (eq/kg)  =   4.902e-03
-                       Total CO2 (mol/kg)  =   5.839e-03
-                         Temperature (�C)  =  25.00
-                  Electrical balance (eq)  =   3.449e-13
+                       Total CO2 (mol/kg)  =   5.840e-03
+                         Temperature (°C)  =  25.00
+                  Electrical balance (eq)  =   3.317e-13
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
-                               Iterations  =  37 (138 overall)
+                               Iterations  =  76
                                   Total H  = 1.110126e+02
                                   Total O  = 5.540996e+01
 
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm�/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
    H3O+            1.111e-07   1.027e-07    -6.954    -6.989    -0.034      0.00
    OH-             1.063e-07   9.713e-08    -6.973    -7.013    -0.039     (0)  
    H2O             5.556e+01   9.980e-01     1.745    -0.001     0.000     18.07
-C(-4)         1.210e-17
-   CH4             1.210e-17   1.212e-17   -16.917   -16.917     0.001     (0)  
-C(4)          5.839e-03
+C(-4)         4.078e-17
+   CH4             4.078e-17   4.085e-17   -16.390   -16.389     0.001     (0)  
+C(4)          5.840e-03
    HCO3-           4.703e-03   4.303e-03    -2.328    -2.366    -0.039     (0)  
-   CO2             9.957e-04   9.973e-04    -3.002    -3.001     0.001     (0)  
-   CaHCO3+         9.931e-05   9.110e-05    -4.003    -4.040    -0.037     (0)  
-   HC[18O]O2-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
+   CO2             9.958e-04   9.974e-04    -3.002    -3.001     0.001     (0)  
+   CaHCO3+         9.932e-05   9.111e-05    -4.003    -4.040    -0.037     (0)  
    HCO2[18O]-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
    HCO[18O]O-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
+   HC[18O]O2-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
    CaCO3           5.460e-06   5.469e-06    -5.263    -5.262     0.001     (0)  
-   CO[18O]         4.140e-06   4.147e-06    -5.383    -5.382     0.001     (0)  
+   CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CO3-2           2.801e-06   1.962e-06    -5.553    -5.707    -0.155     (0)  
-   CaHCO2[18O]+    1.981e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+    1.981e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+    1.981e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-   HC[18O]2O-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HCO[18O]2-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
+   HC[18O]2O-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
-   CO2[18O]-2      1.677e-08   1.174e-08    -7.776    -7.930    -0.155     (0)  
+   CO2[18O]-2      1.677e-08   1.175e-08    -7.776    -7.930    -0.155     (0)  
 Ca            2.451e-03
    Ca+2            2.345e-03   1.659e-03    -2.630    -2.780    -0.150     (0)  
-   CaHCO3+         9.931e-05   9.110e-05    -4.003    -4.040    -0.037     (0)  
+   CaHCO3+         9.932e-05   9.111e-05    -4.003    -4.040    -0.037     (0)  
    CaCO3           5.460e-06   5.469e-06    -5.263    -5.262     0.001     (0)  
-   CaH[13C]O3+     1.118e-06   1.025e-06    -5.952    -5.989    -0.037     (0)  
-   CaHCO2[18O]+    1.981e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+    1.981e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+    1.981e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   Ca[13C]O3       6.136e-08   6.147e-08    -7.212    -7.211     0.001     (0)  
+   CaH[13C]O3+     1.110e-06   1.019e-06    -5.955    -5.992    -0.037     (0)  
+   CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   Ca[13C]O3       6.096e-08   6.106e-08    -7.215    -7.214     0.001     (0)  
    CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-H(0)          3.745e-13
-   H2              1.872e-13   1.876e-13   -12.728   -12.727     0.001     (0)  
+H(0)          5.074e-13
+   H2              2.537e-13   2.541e-13   -12.596   -12.595     0.001     (0)  
 O(0)          0.000e+00
-   O2              0.000e+00   0.000e+00   -66.929   -66.928     0.001     (0)  
-   O[18O]          0.000e+00   0.000e+00   -69.328   -69.327     0.001     (0)  
-[13C](-4)     1.350e-19
-   [13C]H4         1.350e-19   1.352e-19   -18.870   -18.869     0.001     (0)  
-[13C](4)      6.562e-05
-   H[13C]O3-       5.293e-05   4.843e-05    -4.276    -4.315    -0.039     (0)  
-   [13C]O2         1.111e-05   1.113e-05    -4.954    -4.954     0.001     (0)  
-   CaH[13C]O3+     1.118e-06   1.025e-06    -5.952    -5.989    -0.037     (0)  
-   H[13C][18O]O2-   1.056e-07   9.662e-08    -6.976    -7.015    -0.039     (0)  
-   H[13C]O2[18O]-   1.056e-07   9.662e-08    -6.976    -7.015    -0.039     (0)  
-   H[13C]O[18O]O-   1.056e-07   9.662e-08    -6.976    -7.015    -0.039     (0)  
-   Ca[13C]O3       6.136e-08   6.147e-08    -7.212    -7.211     0.001     (0)  
-   [13C]O[18O]     4.620e-08   4.628e-08    -7.335    -7.335     0.001     (0)  
-   [13C]O3-2       3.148e-08   2.205e-08    -7.502    -7.657    -0.155     (0)  
-   CaH[13C]O[18O]O+   2.230e-09   2.046e-09    -8.652    -8.689    -0.037     (0)  
-   CaH[13C][18O]O2+   2.230e-09   2.046e-09    -8.652    -8.689    -0.037     (0)  
-   CaH[13C]O2[18O]+   2.230e-09   2.046e-09    -8.652    -8.689    -0.037     (0)  
-   Ca[13C]O2[18O]   3.673e-10   3.679e-10    -9.435    -9.434     0.001     (0)  
-   H[13C][18O]O[18O]-   2.107e-10   1.928e-10    -9.676    -9.715    -0.039     (0)  
-   H[13C]O[18O]2-   2.107e-10   1.928e-10    -9.676    -9.715    -0.039     (0)  
-   H[13C][18O]2O-   2.107e-10   1.928e-10    -9.676    -9.715    -0.039     (0)  
-   [13C]O2[18O]-2   1.884e-10   1.320e-10    -9.725    -9.879    -0.155     (0)  
-[14C](-4)     6.030e-32
-   [14C]H4         6.030e-32   6.040e-32   -31.220   -31.219     0.001     (0)  
-[14C](4)      2.953e-17
-   H[14C]O3-       2.385e-17   2.182e-17   -16.622   -16.661    -0.039     (0)  
-   [14C]O2         4.963e-18   4.972e-18   -17.304   -17.304     0.001     (0)  
-   CaH[14C]O3+     5.037e-19   4.621e-19   -18.298   -18.335    -0.037     (0)  
-   H[14C][18O]O2-   4.759e-20   4.354e-20   -19.322   -19.361    -0.039     (0)  
-   H[14C]O2[18O]-   4.759e-20   4.354e-20   -19.322   -19.361    -0.039     (0)  
-   H[14C]O[18O]O-   4.759e-20   4.354e-20   -19.322   -19.361    -0.039     (0)  
-   Ca[14C]O3       2.761e-20   2.766e-20   -19.559   -19.558     0.001     (0)  
-   [14C]O[18O]     2.064e-20   2.067e-20   -19.685   -19.685     0.001     (0)  
-   [14C]O3-2       1.417e-20   9.923e-21   -19.849   -20.003    -0.155     (0)  
-   CaH[14C]O[18O]O+   1.005e-21   9.219e-22   -20.998   -21.035    -0.037     (0)  
-   CaH[14C]O2[18O]+   1.005e-21   9.219e-22   -20.998   -21.035    -0.037     (0)  
-   CaH[14C][18O]O2+   1.005e-21   9.219e-22   -20.998   -21.035    -0.037     (0)  
-   Ca[14C]O2[18O]   1.653e-22   1.656e-22   -21.782   -21.781     0.001     (0)  
-   H[14C]O[18O]2-   9.496e-23   8.687e-23   -22.022   -22.061    -0.039     (0)  
-   H[14C][18O]O[18O]-   9.496e-23   8.687e-23   -22.022   -22.061    -0.039     (0)  
-   H[14C][18O]2O-   9.496e-23   8.687e-23   -22.022   -22.061    -0.039     (0)  
-   [14C]O2[18O]-2   8.479e-23   5.940e-23   -22.072   -22.226    -0.155     (0)  
+   O2              0.000e+00   0.000e+00   -67.193   -67.192     0.001     (0)  
+   O[18O]          0.000e+00   0.000e+00   -69.592   -69.591     0.001     (0)  
+[13C](-4)     4.520e-19
+   [13C]H4         4.520e-19   4.528e-19   -18.345   -18.344     0.001     (0)  
+[13C](4)      6.519e-05
+   H[13C]O3-       5.259e-05   4.811e-05    -4.279    -4.318    -0.039     (0)  
+   [13C]O2         1.104e-05   1.106e-05    -4.957    -4.956     0.001     (0)  
+   CaH[13C]O3+     1.110e-06   1.019e-06    -5.955    -5.992    -0.037     (0)  
+   H[13C]O2[18O]-   1.049e-07   9.599e-08    -6.979    -7.018    -0.039     (0)  
+   H[13C]O[18O]O-   1.049e-07   9.599e-08    -6.979    -7.018    -0.039     (0)  
+   H[13C][18O]O2-   1.049e-07   9.599e-08    -6.979    -7.018    -0.039     (0)  
+   Ca[13C]O3       6.096e-08   6.106e-08    -7.215    -7.214     0.001     (0)  
+   [13C]O[18O]     4.590e-08   4.597e-08    -7.338    -7.338     0.001     (0)  
+   [13C]O3-2       3.127e-08   2.191e-08    -7.505    -7.659    -0.155     (0)  
+   CaH[13C]O2[18O]+   2.216e-09   2.032e-09    -8.655    -8.692    -0.037     (0)  
+   CaH[13C]O[18O]O+   2.216e-09   2.032e-09    -8.655    -8.692    -0.037     (0)  
+   CaH[13C][18O]O2+   2.216e-09   2.032e-09    -8.655    -8.692    -0.037     (0)  
+   Ca[13C]O2[18O]   3.649e-10   3.655e-10    -9.438    -9.437     0.001     (0)  
+   H[13C]O[18O]2-   2.093e-10   1.915e-10    -9.679    -9.718    -0.039     (0)  
+   H[13C][18O]2O-   2.093e-10   1.915e-10    -9.679    -9.718    -0.039     (0)  
+   H[13C][18O]O[18O]-   2.093e-10   1.915e-10    -9.679    -9.718    -0.039     (0)  
+   [13C]O2[18O]-2   1.872e-10   1.311e-10    -9.728    -9.882    -0.155     (0)  
+[14C](-4)     2.016e-31
+   [14C]H4         2.016e-31   2.019e-31   -30.696   -30.695     0.001     (0)  
+[14C](4)      2.928e-17
+   H[14C]O3-       2.365e-17   2.164e-17   -16.626   -16.665    -0.039     (0)  
+   [14C]O2         4.921e-18   4.929e-18   -17.308   -17.307     0.001     (0)  
+   CaH[14C]O3+     4.994e-19   4.581e-19   -18.302   -18.339    -0.037     (0)  
+   H[14C]O2[18O]-   4.719e-20   4.317e-20   -19.326   -19.365    -0.039     (0)  
+   H[14C]O[18O]O-   4.719e-20   4.317e-20   -19.326   -19.365    -0.039     (0)  
+   H[14C][18O]O2-   4.719e-20   4.317e-20   -19.326   -19.365    -0.039     (0)  
+   Ca[14C]O3       2.738e-20   2.742e-20   -19.563   -19.562     0.001     (0)  
+   [14C]O[18O]     2.046e-20   2.050e-20   -19.689   -19.688     0.001     (0)  
+   [14C]O3-2       1.404e-20   9.839e-21   -19.852   -20.007    -0.155     (0)  
+   CaH[14C]O2[18O]+   9.964e-22   9.141e-22   -21.002   -21.039    -0.037     (0)  
+   CaH[14C]O[18O]O+   9.964e-22   9.141e-22   -21.002   -21.039    -0.037     (0)  
+   CaH[14C][18O]O2+   9.964e-22   9.141e-22   -21.002   -21.039    -0.037     (0)  
+   Ca[14C]O2[18O]   1.639e-22   1.641e-22   -21.785   -21.785     0.001     (0)  
+   H[14C]O[18O]2-   9.415e-23   8.613e-23   -22.026   -22.065    -0.039     (0)  
+   H[14C][18O]2O-   9.415e-23   8.613e-23   -22.026   -22.065    -0.039     (0)  
+   H[14C][18O]O[18O]-   9.415e-23   8.613e-23   -22.026   -22.065    -0.039     (0)  
+   [14C]O2[18O]-2   8.407e-23   5.889e-23   -22.075   -22.230    -0.155     (0)  
 [18O](-2)     1.109e-01
    H2[18O]         1.108e-01   1.991e-03    -0.955    -2.701    -1.746     (0)  
-   HCO[18O]O-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
    HCO2[18O]-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
+   HCO[18O]O-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
    HC[18O]O2-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
-   CO[18O]         4.140e-06   4.147e-06    -5.383    -5.382     0.001     (0)  
-   CaHCO2[18O]+    1.981e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+    1.981e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+    1.981e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
+   CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
 [18O](0)      0.000e+00
-   O[18O]          0.000e+00   0.000e+00   -69.328   -69.327     0.001     (0)  
-   [18O]2          0.000e+00   0.000e+00   -72.329   -72.328     0.001     (0)  
+   O[18O]          0.000e+00   0.000e+00   -69.592   -69.591     0.001     (0)  
+   [18O]2          0.000e+00   0.000e+00   -72.593   -72.592     0.001     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
-  [13C][18O]2(g)   -8.85    -10.35   -1.50  [13C][18O]2
-  [13C]H4(g)      -16.01    -18.87   -2.86  [13C]H4
-  [13C]O2(g)       -3.49     -4.95   -1.47  [13C]O2
-  [13C]O[18O](g)   -5.87     -7.65   -1.79  [13C]O[18O]
-  [14C][18O]2(g)  -21.20    -22.70   -1.50  [14C][18O]2
-  [14C]H4(g)      -28.36    -31.22   -2.86  [14C]H4
-  [14C]O2(g)      -15.83    -17.30   -1.47  [14C]O2
-  [14C]O[18O](g)  -18.22    -20.00   -1.79  [14C]O[18O]
-  [18O]2(g)       -70.04    -72.33   -2.29  [18O]2
+  [13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
+  [13C]H4(g)      -15.48    -18.34   -2.86  [13C]H4
+  [13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
+  [13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
+  [14C][18O]2(g)  -21.20    -22.71   -1.50  [14C][18O]2
+  [14C]H4(g)      -27.83    -30.69   -2.86  [14C]H4
+  [14C]O2(g)      -15.84    -17.31   -1.47  [14C]O2
+  [14C]O[18O](g)  -18.22    -20.01   -1.79  [14C]O[18O]
+  [18O]2(g)       -70.30    -72.59   -2.29  [18O]2
   C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
   Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
   Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
   Ca[13C]O3(s)     -1.96      6.24    8.20  Ca[13C]O3
-  Ca[13C]O[18O]2(s)  -6.85      0.84    7.69  Ca[13C]O[18O]2
-  Ca[14C][18O]3(s) -22.36    -14.21    8.15  Ca[14C][18O]3
+  Ca[13C]O[18O]2(s)  -6.86      0.84    7.69  Ca[13C]O[18O]2
+  Ca[14C][18O]3(s) -22.37    -14.21    8.15  Ca[14C][18O]3
   Ca[14C]O2[18O](s) -16.51     -8.81    7.70  Ca[14C]O2[18O]
   Ca[14C]O3(s)    -14.30     -6.11    8.19  Ca[14C]O3
   Ca[14C]O[18O]2(s) -19.20    -11.51    7.69  Ca[14C]O[18O]2
@@ -18347,14 +18264,14 @@ O(0)          0.000e+00
   CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
   CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
   Calcite          -0.01     -8.49   -8.48  CaCO3
-  CH4(g)          -14.06    -16.92   -2.86  CH4
+  CH4(g)          -13.53    -16.39   -2.86  CH4
   CO2(g)           -1.53     -3.00   -1.47  CO2
   CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-  H2(g)            -9.58    -12.73   -3.15  H2
+  H2(g)            -9.44    -12.59   -3.15  H2
   H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
   H2O(g)           -1.51     -0.00    1.51  H2O
-  O2(g)           -64.04    -66.93   -2.89  O2
-  O[18O](g)       -66.74    -69.63   -2.89  O[18O]
+  O2(g)           -64.30    -67.19   -2.89  O2
+  O[18O](g)       -67.00    -69.89   -2.89  O[18O]
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -18426,39 +18343,39 @@ Calcite                                     5.00e-04
                           CaCO2[18O](s)     3.03e-06     3.03e-06     6.05e-03
                           CaCO[18O]2(s)     6.21e-09     6.21e-09     1.24e-05
                            CaC[18O]3(s)     4.25e-12     4.25e-12     8.50e-09
-                           Ca[13C]O3(s)     5.54e-06     5.54e-06     1.11e-02
-                      Ca[13C]O2[18O](s)     3.41e-08     3.41e-08     6.82e-05
-                      Ca[13C]O[18O]2(s)     7.00e-11     7.00e-11     1.40e-07
-                       Ca[13C][18O]3(s)     4.79e-14     4.79e-14     9.58e-11
-                           Ca[14C]O3(s)     2.31e-18     2.31e-18     4.61e-15
-                      Ca[14C]O2[18O](s)     1.42e-20     1.42e-20     2.84e-17
-                      Ca[14C]O[18O]2(s)     2.91e-23     2.91e-23     5.83e-20
-                       Ca[14C][18O]3(s)     1.01e-27     1.01e-29     2.02e-24
+                           Ca[13C]O3(s)     5.51e-06     5.51e-06     1.10e-02
+                      Ca[13C]O2[18O](s)     3.39e-08     3.39e-08     6.78e-05
+                      Ca[13C]O[18O]2(s)     6.96e-11     6.96e-11     1.39e-07
+                       Ca[13C][18O]3(s)     4.76e-14     4.76e-14     9.52e-11
+                           Ca[14C]O3(s)     2.29e-18     2.29e-18     4.57e-15
+                      Ca[14C]O2[18O](s)     1.41e-20     1.41e-20     2.81e-17
+                      Ca[14C]O[18O]2(s)     2.89e-23     2.89e-23     5.78e-20
+                       Ca[14C][18O]3(s)     1.98e-26     1.88e-26     3.95e-23
 
 --------------------------------Isotope Ratios---------------------------------
 
             Isotope Ratio	       Ratio	    Input Units
 
-     R(18O)              	 1.99520e-03	        -4.9874  permil    
-     R(13C)              	 1.12326e-02	         4.6857  permil    
-     R(14C)              	 4.65855e-15	        0.39617  pmc       
-     R(18O) H2O(l)       	 1.99520e-03	        -4.9889  permil    
+     R(18O)              	 1.99520e-03	        -4.9871  permil    
+     R(13C)              	 1.11637e-02	        -1.4715  permil    
+     R(14C)              	 4.61864e-15	        0.39278  pmc       
+     R(18O) H2O(l)       	 1.99520e-03	        -4.9886  permil    
      R(18O) OH-          	 1.92123e-03	        -41.876  permil    
      R(18O) H3O+         	 2.04133e-03	         18.019  permil    
-     R(13C) CO2(aq)      	 1.11522e-02	        -2.5044  permil    
-     R(14C) CO2(aq)      	 4.59206e-15	        0.39052  pmc       
-     R(18O) CO2(aq)      	 2.07916e-03	         36.885  permil    
-     R(18O) HCO3-        	 1.99520e-03	        -4.9889  permil    
-     R(13C) HCO3-        	 1.12492e-02	         6.1737  permil    
-     R(14C) HCO3-        	 4.67231e-15	        0.39734  pmc       
-     R(18O) CO3-2        	 1.99520e-03	        -4.9889  permil    
-     R(13C) CO3-2        	 1.12331e-02	         4.7298  permil    
-     R(14C) CO3-2        	 4.65891e-15	         0.3962  pmc       
-     R(13C) CH4(aq)      	 1.11522e-02	        -2.5044  permil    
-     R(14C) CH4(aq)      	 4.59206e-15	        0.39052  pmc       
+     R(13C) CO2(aq)      	 1.10839e-02	        -8.6176  permil    
+     R(14C) CO2(aq)      	 4.55272e-15	        0.38717  pmc       
+     R(18O) CO2(aq)      	 2.07916e-03	         36.886  permil    
+     R(18O) HCO3-        	 1.99520e-03	        -4.9886  permil    
+     R(13C) HCO3-        	 1.11803e-02	      0.0073507  permil    
+     R(14C) HCO3-        	 4.63228e-15	        0.39394  pmc       
+     R(18O) CO3-2        	 1.99520e-03	        -4.9886  permil    
+     R(13C) CO3-2        	 1.11642e-02	        -1.4277  permil    
+     R(14C) CO3-2        	 4.61899e-15	        0.39281  pmc       
+     R(13C) CH4(aq)      	 1.10839e-02	        -8.6176  permil    
+     R(14C) CH4(aq)      	 4.55272e-15	        0.38717  pmc       
      R(18O) Calcite      	 2.05264e-03	         23.658  permil    
-     R(13C) Calcite      	 1.12715e-02	         8.1666  permil    
-     R(14C) Calcite      	 4.69084e-15	        0.39892  pmc       
+     R(13C) Calcite      	 1.12024e-02	          1.988  permil    
+     R(14C) Calcite      	 4.65065e-15	         0.3955  pmc       
 
 --------------------------------Isotope Alphas---------------------------------
 
@@ -18469,14 +18386,14 @@ Calcite                                     5.00e-04
 Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
 Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
 Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1    6.6613e-13             0
+Alpha 18O HCO3-/H2O(l)                            1   -6.3283e-12             0
 Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
 Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1   -1.7628e-09             0
+Alpha 18O CO3-2/H2O(l)                            1   -1.6239e-09             0
 Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
 Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
-Alpha 13C CH4(aq)/CO2(aq)                         1   -1.8874e-12             0
-Alpha 14C CH4(aq)/CO2(aq)                         1    8.4377e-12             0
+Alpha 13C CH4(aq)/CO2(aq)                         1   -2.7756e-12             0
+Alpha 14C CH4(aq)/CO2(aq)                         1   -2.9976e-12             0
 Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
 Alpha 13C Calcite/CO2(aq)                    1.0107        10.641        10.641
 Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
@@ -18485,158 +18402,158 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 
 	Elements           Molality       Moles
 
-	C                 5.839e-03   5.822e-03
+	C                 5.840e-03   5.823e-03
 	Ca                2.451e-03   2.444e-03
-	[13C]             6.559e-05   6.540e-05
-	[14C]             2.720e-17   2.712e-17
+	[13C]             6.519e-05   6.500e-05
+	[14C]             2.697e-17   2.689e-17
 	[18O]             1.109e-01   1.106e-01
 
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.989      Charge balance
-                                       pe  =  -2.240      Adjusted to redox equilibrium
+                                       pe  =  -2.259      Adjusted to redox equilibrium
                         Activity of water  =   0.998
                  Ionic strength (mol/kgw)  =   7.138e-03
                        Mass of water (kg)  =   9.971e-01
                  Total alkalinity (eq/kg)  =   4.902e-03
-                       Total CO2 (mol/kg)  =   5.839e-03
-                         Temperature (�C)  =  25.00
-                  Electrical balance (eq)  =   3.449e-13
+                       Total CO2 (mol/kg)  =   5.840e-03
+                         Temperature (°C)  =  25.00
+                  Electrical balance (eq)  =   3.317e-13
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
-                               Iterations  =  44 (145 overall)
+                               Iterations  =  69 (170 overall)
                                   Total H  = 1.110126e+02
                                   Total O  = 5.540996e+01
 
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm�/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
    H3O+            1.111e-07   1.027e-07    -6.954    -6.989    -0.034      0.00
    OH-             1.063e-07   9.713e-08    -6.973    -7.013    -0.039     (0)  
    H2O             5.556e+01   9.980e-01     1.745    -0.001     0.000     18.07
-C(-4)         2.547e-17
-   CH4             2.547e-17   2.552e-17   -16.594   -16.593     0.001     (0)  
-C(4)          5.839e-03
+C(-4)         3.600e-17
+   CH4             3.600e-17   3.606e-17   -16.444   -16.443     0.001     (0)  
+C(4)          5.840e-03
    HCO3-           4.703e-03   4.303e-03    -2.328    -2.366    -0.039     (0)  
-   CO2             9.957e-04   9.974e-04    -3.002    -3.001     0.001     (0)  
-   CaHCO3+         9.931e-05   9.110e-05    -4.003    -4.040    -0.037     (0)  
+   CO2             9.958e-04   9.974e-04    -3.002    -3.001     0.001     (0)  
+   CaHCO3+         9.932e-05   9.111e-05    -4.003    -4.040    -0.037     (0)  
    HCO2[18O]-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
    HCO[18O]O-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
    HC[18O]O2-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
    CaCO3           5.460e-06   5.469e-06    -5.263    -5.262     0.001     (0)  
-   CO[18O]         4.141e-06   4.147e-06    -5.383    -5.382     0.001     (0)  
+   CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CO3-2           2.801e-06   1.962e-06    -5.553    -5.707    -0.155     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-   HC[18O]2O-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HCO[18O]2-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
+   HC[18O]2O-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
-   CO2[18O]-2      1.677e-08   1.174e-08    -7.776    -7.930    -0.155     (0)  
+   CO2[18O]-2      1.677e-08   1.175e-08    -7.776    -7.930    -0.155     (0)  
 Ca            2.451e-03
    Ca+2            2.345e-03   1.659e-03    -2.630    -2.780    -0.150     (0)  
-   CaHCO3+         9.931e-05   9.110e-05    -4.003    -4.040    -0.037     (0)  
+   CaHCO3+         9.932e-05   9.111e-05    -4.003    -4.040    -0.037     (0)  
    CaCO3           5.460e-06   5.469e-06    -5.263    -5.262     0.001     (0)  
-   CaH[13C]O3+     1.117e-06   1.025e-06    -5.952    -5.989    -0.037     (0)  
+   CaH[13C]O3+     1.110e-06   1.019e-06    -5.955    -5.992    -0.037     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   Ca[13C]O3       6.133e-08   6.143e-08    -7.212    -7.212     0.001     (0)  
+   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   Ca[13C]O3       6.096e-08   6.106e-08    -7.215    -7.214     0.001     (0)  
    CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-H(0)          4.511e-13
-   H2              2.256e-13   2.259e-13   -12.647   -12.646     0.001     (0)  
+H(0)          4.919e-13
+   H2              2.459e-13   2.463e-13   -12.609   -12.608     0.001     (0)  
 O(0)          0.000e+00
-   O2              0.000e+00   0.000e+00   -67.090   -67.090     0.001     (0)  
-   O[18O]          0.000e+00   0.000e+00   -69.489   -69.489     0.001     (0)  
-[13C](-4)     2.841e-19
-   [13C]H4         2.841e-19   2.846e-19   -18.547   -18.546     0.001     (0)  
-[13C](4)      6.559e-05
-   H[13C]O3-       5.291e-05   4.840e-05    -4.276    -4.315    -0.039     (0)  
-   [13C]O2         1.110e-05   1.112e-05    -4.955    -4.954     0.001     (0)  
-   CaH[13C]O3+     1.117e-06   1.025e-06    -5.952    -5.989    -0.037     (0)  
-   H[13C]O2[18O]-   1.056e-07   9.657e-08    -6.977    -7.015    -0.039     (0)  
-   H[13C]O[18O]O-   1.056e-07   9.657e-08    -6.977    -7.015    -0.039     (0)  
-   H[13C][18O]O2-   1.056e-07   9.657e-08    -6.977    -7.015    -0.039     (0)  
-   Ca[13C]O3       6.133e-08   6.143e-08    -7.212    -7.212     0.001     (0)  
-   [13C]O[18O]     4.618e-08   4.625e-08    -7.336    -7.335     0.001     (0)  
-   [13C]O3-2       3.146e-08   2.204e-08    -7.502    -7.657    -0.155     (0)  
-   CaH[13C][18O]O2+   2.229e-09   2.045e-09    -8.652    -8.689    -0.037     (0)  
-   CaH[13C]O2[18O]+   2.229e-09   2.045e-09    -8.652    -8.689    -0.037     (0)  
-   CaH[13C]O[18O]O+   2.229e-09   2.045e-09    -8.652    -8.689    -0.037     (0)  
-   Ca[13C]O2[18O]   3.671e-10   3.677e-10    -9.435    -9.434     0.001     (0)  
-   H[13C][18O]O[18O]-   2.106e-10   1.927e-10    -9.677    -9.715    -0.039     (0)  
-   H[13C]O[18O]2-   2.106e-10   1.927e-10    -9.677    -9.715    -0.039     (0)  
-   H[13C][18O]2O-   2.106e-10   1.927e-10    -9.677    -9.715    -0.039     (0)  
-   [13C]O2[18O]-2   1.883e-10   1.319e-10    -9.725    -9.880    -0.155     (0)  
-[14C](-4)     1.170e-31
-   [14C]H4         1.170e-31   1.172e-31   -30.932   -30.931     0.001     (0)  
-[14C](4)      2.720e-17
-   H[14C]O3-       2.197e-17   2.010e-17   -16.658   -16.697    -0.039     (0)  
-   [14C]O2         4.572e-18   4.580e-18   -17.340   -17.339     0.001     (0)  
-   CaH[14C]O3+     4.640e-19   4.257e-19   -18.333   -18.371    -0.037     (0)  
-   H[14C][18O]O2-   4.384e-20   4.011e-20   -19.358   -19.397    -0.039     (0)  
-   H[14C]O2[18O]-   4.384e-20   4.011e-20   -19.358   -19.397    -0.039     (0)  
-   H[14C]O[18O]O-   4.384e-20   4.011e-20   -19.358   -19.397    -0.039     (0)  
-   Ca[14C]O3       2.544e-20   2.548e-20   -19.595   -19.594     0.001     (0)  
-   [14C]O[18O]     1.901e-20   1.904e-20   -19.721   -19.720     0.001     (0)  
-   [14C]O3-2       1.305e-20   9.142e-21   -19.884   -20.039    -0.155     (0)  
-   CaH[14C]O[18O]O+   9.258e-22   8.493e-22   -21.033   -21.071    -0.037     (0)  
-   CaH[14C]O2[18O]+   9.258e-22   8.493e-22   -21.033   -21.071    -0.037     (0)  
-   CaH[14C][18O]O2+   9.258e-22   8.493e-22   -21.033   -21.071    -0.037     (0)  
-   Ca[14C]O2[18O]   1.523e-22   1.525e-22   -21.817   -21.817     0.001     (0)  
-   H[14C][18O]O[18O]-   8.748e-23   8.003e-23   -22.058   -22.097    -0.039     (0)  
-   H[14C][18O]2O-   8.748e-23   8.003e-23   -22.058   -22.097    -0.039     (0)  
-   H[14C]O[18O]2-   8.748e-23   8.003e-23   -22.058   -22.097    -0.039     (0)  
-   [14C]O2[18O]-2   7.811e-23   5.472e-23   -22.107   -22.262    -0.155     (0)  
+   O2              0.000e+00   0.000e+00   -67.166   -67.165     0.001     (0)  
+   O[18O]          0.000e+00   0.000e+00   -69.565   -69.564     0.001     (0)  
+[13C](-4)     3.990e-19
+   [13C]H4         3.990e-19   3.997e-19   -18.399   -18.398     0.001     (0)  
+[13C](4)      6.519e-05
+   H[13C]O3-       5.259e-05   4.811e-05    -4.279    -4.318    -0.039     (0)  
+   [13C]O2         1.104e-05   1.106e-05    -4.957    -4.956     0.001     (0)  
+   CaH[13C]O3+     1.110e-06   1.019e-06    -5.955    -5.992    -0.037     (0)  
+   H[13C]O2[18O]-   1.049e-07   9.599e-08    -6.979    -7.018    -0.039     (0)  
+   H[13C]O[18O]O-   1.049e-07   9.599e-08    -6.979    -7.018    -0.039     (0)  
+   H[13C][18O]O2-   1.049e-07   9.599e-08    -6.979    -7.018    -0.039     (0)  
+   Ca[13C]O3       6.096e-08   6.106e-08    -7.215    -7.214     0.001     (0)  
+   [13C]O[18O]     4.590e-08   4.597e-08    -7.338    -7.338     0.001     (0)  
+   [13C]O3-2       3.127e-08   2.191e-08    -7.505    -7.659    -0.155     (0)  
+   CaH[13C]O2[18O]+   2.216e-09   2.032e-09    -8.655    -8.692    -0.037     (0)  
+   CaH[13C]O[18O]O+   2.216e-09   2.032e-09    -8.655    -8.692    -0.037     (0)  
+   CaH[13C][18O]O2+   2.216e-09   2.032e-09    -8.655    -8.692    -0.037     (0)  
+   Ca[13C]O2[18O]   3.649e-10   3.655e-10    -9.438    -9.437     0.001     (0)  
+   H[13C]O[18O]2-   2.093e-10   1.915e-10    -9.679    -9.718    -0.039     (0)  
+   H[13C][18O]2O-   2.093e-10   1.915e-10    -9.679    -9.718    -0.039     (0)  
+   H[13C][18O]O[18O]-   2.093e-10   1.915e-10    -9.679    -9.718    -0.039     (0)  
+   [13C]O2[18O]-2   1.872e-10   1.311e-10    -9.728    -9.882    -0.155     (0)  
+[14C](-4)     1.639e-31
+   [14C]H4         1.639e-31   1.642e-31   -30.785   -30.785     0.001     (0)  
+[14C](4)      2.697e-17
+   H[14C]O3-       2.179e-17   1.993e-17   -16.662   -16.700    -0.039     (0)  
+   [14C]O2         4.534e-18   4.541e-18   -17.344   -17.343     0.001     (0)  
+   CaH[14C]O3+     4.601e-19   4.220e-19   -18.337   -18.375    -0.037     (0)  
+   H[14C]O2[18O]-   4.347e-20   3.977e-20   -19.362   -19.400    -0.039     (0)  
+   H[14C]O[18O]O-   4.347e-20   3.977e-20   -19.362   -19.400    -0.039     (0)  
+   H[14C][18O]O2-   4.347e-20   3.977e-20   -19.362   -19.400    -0.039     (0)  
+   Ca[14C]O3       2.522e-20   2.526e-20   -19.598   -19.598     0.001     (0)  
+   [14C]O[18O]     1.885e-20   1.888e-20   -19.725   -19.724     0.001     (0)  
+   [14C]O3-2       1.294e-20   9.064e-21   -19.888   -20.043    -0.155     (0)  
+   CaH[14C]O2[18O]+   9.180e-22   8.421e-22   -21.037   -21.075    -0.037     (0)  
+   CaH[14C]O[18O]O+   9.180e-22   8.421e-22   -21.037   -21.075    -0.037     (0)  
+   CaH[14C][18O]O2+   9.180e-22   8.421e-22   -21.037   -21.075    -0.037     (0)  
+   Ca[14C]O2[18O]   1.510e-22   1.512e-22   -21.821   -21.820     0.001     (0)  
+   H[14C]O[18O]2-   8.673e-23   7.935e-23   -22.062   -22.100    -0.039     (0)  
+   H[14C][18O]2O-   8.673e-23   7.935e-23   -22.062   -22.100    -0.039     (0)  
+   H[14C][18O]O[18O]-   8.673e-23   7.935e-23   -22.062   -22.100    -0.039     (0)  
+   [14C]O2[18O]-2   7.744e-23   5.425e-23   -22.111   -22.266    -0.155     (0)  
 [18O](-2)     1.109e-01
    H2[18O]         1.108e-01   1.991e-03    -0.955    -2.701    -1.746     (0)  
-   HCO[18O]O-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
    HCO2[18O]-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
+   HCO[18O]O-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
    HC[18O]O2-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
-   CO[18O]         4.141e-06   4.147e-06    -5.383    -5.382     0.001     (0)  
+   CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
 [18O](0)      0.000e+00
-   O[18O]          0.000e+00   0.000e+00   -69.489   -69.489     0.001     (0)  
-   [18O]2          0.000e+00   0.000e+00   -72.490   -72.490     0.001     (0)  
+   O[18O]          0.000e+00   0.000e+00   -69.565   -69.564     0.001     (0)  
+   [18O]2          0.000e+00   0.000e+00   -72.566   -72.565     0.001     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
-  [13C][18O]2(g)   -8.85    -10.35   -1.50  [13C][18O]2
-  [13C]H4(g)      -15.69    -18.55   -2.86  [13C]H4
-  [13C]O2(g)       -3.49     -4.95   -1.47  [13C]O2
-  [13C]O[18O](g)   -5.87     -7.65   -1.79  [13C]O[18O]
+  [13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
+  [13C]H4(g)      -15.54    -18.40   -2.86  [13C]H4
+  [13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
+  [13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
   [14C][18O]2(g)  -21.24    -22.74   -1.50  [14C][18O]2
-  [14C]H4(g)      -28.07    -30.93   -2.86  [14C]H4
+  [14C]H4(g)      -27.92    -30.78   -2.86  [14C]H4
   [14C]O2(g)      -15.87    -17.34   -1.47  [14C]O2
-  [14C]O[18O](g)  -18.25    -20.04   -1.79  [14C]O[18O]
-  [18O]2(g)       -70.20    -72.49   -2.29  [18O]2
+  [14C]O[18O](g)  -18.26    -20.04   -1.79  [14C]O[18O]
+  [18O]2(g)       -70.27    -72.56   -2.29  [18O]2
   C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
   Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
   Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
   Ca[13C]O3(s)     -1.96      6.24    8.20  Ca[13C]O3
-  Ca[13C]O[18O]2(s)  -6.85      0.84    7.69  Ca[13C]O[18O]2
-  Ca[14C][18O]3(s) -22.40    -14.24    8.15  Ca[14C][18O]3
-  Ca[14C]O2[18O](s) -16.55     -8.84    7.70  Ca[14C]O2[18O]
-  Ca[14C]O3(s)    -14.34     -6.14    8.19  Ca[14C]O3
-  Ca[14C]O[18O]2(s) -19.23    -11.54    7.69  Ca[14C]O[18O]2
+  Ca[13C]O[18O]2(s)  -6.86      0.84    7.69  Ca[13C]O[18O]2
+  Ca[14C][18O]3(s) -22.40    -14.25    8.15  Ca[14C][18O]3
+  Ca[14C]O2[18O](s) -16.55     -8.85    7.70  Ca[14C]O2[18O]
+  Ca[14C]O3(s)    -14.34     -6.15    8.19  Ca[14C]O3
+  Ca[14C]O[18O]2(s) -19.24    -11.55    7.69  Ca[14C]O[18O]2
   CaC[18O]3(s)     -8.07      0.09    8.16  CaC[18O]3
   CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
   CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
   Calcite          -0.01     -8.49   -8.48  CaCO3
-  CH4(g)          -13.73    -16.59   -2.86  CH4
+  CH4(g)          -13.58    -16.44   -2.86  CH4
   CO2(g)           -1.53     -3.00   -1.47  CO2
   CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-  H2(g)            -9.50    -12.65   -3.15  H2
+  H2(g)            -9.46    -12.61   -3.15  H2
   H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
   H2O(g)           -1.51     -0.00    1.51  H2O
-  O2(g)           -64.20    -67.09   -2.89  O2
-  O[18O](g)       -66.90    -69.79   -2.89  O[18O]
+  O2(g)           -64.27    -67.16   -2.89  O2
+  O[18O](g)       -66.97    -69.86   -2.89  O[18O]
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -18708,39 +18625,39 @@ Calcite                                     5.00e-04
                           CaCO2[18O](s)     3.03e-06     3.03e-06     6.05e-03
                           CaCO[18O]2(s)     6.21e-09     6.21e-09     1.24e-05
                            CaC[18O]3(s)     4.25e-12     4.25e-12     8.50e-09
-                           Ca[13C]O3(s)     5.54e-06     5.54e-06     1.11e-02
-                      Ca[13C]O2[18O](s)     3.41e-08     3.41e-08     6.82e-05
-                      Ca[13C]O[18O]2(s)     7.00e-11     7.00e-11     1.40e-07
-                       Ca[13C][18O]3(s)     4.79e-14     4.79e-14     9.58e-11
-                           Ca[14C]O3(s)     2.12e-18     2.12e-18     4.25e-15
-                      Ca[14C]O2[18O](s)     1.31e-20     1.31e-20     2.62e-17
-                      Ca[14C]O[18O]2(s)     2.68e-23     2.68e-23     5.37e-20
-                       Ca[14C][18O]3(s)     1.01e-27     1.01e-29     2.02e-24
+                           Ca[13C]O3(s)     5.51e-06     5.51e-06     1.10e-02
+                      Ca[13C]O2[18O](s)     3.39e-08     3.39e-08     6.78e-05
+                      Ca[13C]O[18O]2(s)     6.96e-11     6.96e-11     1.39e-07
+                       Ca[13C][18O]3(s)     4.76e-14     4.76e-14     9.52e-11
+                           Ca[14C]O3(s)     2.11e-18     2.11e-18     4.21e-15
+                      Ca[14C]O2[18O](s)     1.30e-20     1.30e-20     2.59e-17
+                      Ca[14C]O[18O]2(s)     2.66e-23     2.66e-23     5.32e-20
+                       Ca[14C][18O]3(s)     1.82e-26     1.72e-26     3.64e-23
 
 --------------------------------Isotope Ratios---------------------------------
 
             Isotope Ratio	       Ratio	    Input Units
 
-     R(18O)              	 1.99520e-03	        -4.9873  permil    
-     R(13C)              	 1.12273e-02	         4.2088  permil    
-     R(14C)              	 4.29156e-15	        0.36496  pmc       
-     R(18O) H2O(l)       	 1.99520e-03	        -4.9888  permil    
+     R(18O)              	 1.99520e-03	        -4.9869  permil    
+     R(13C)              	 1.11638e-02	        -1.4649  permil    
+     R(14C)              	 4.25482e-15	        0.36184  pmc       
+     R(18O) H2O(l)       	 1.99520e-03	        -4.9884  permil    
      R(18O) OH-          	 1.92123e-03	        -41.876  permil    
      R(18O) H3O+         	 2.04133e-03	         18.019  permil    
-     R(13C) CO2(aq)      	 1.11469e-02	        -2.9779  permil    
-     R(14C) CO2(aq)      	 4.23031e-15	        0.35975  pmc       
-     R(18O) CO2(aq)      	 2.07916e-03	         36.885  permil    
-     R(18O) HCO3-        	 1.99520e-03	        -4.9888  permil    
-     R(13C) HCO3-        	 1.12439e-02	         5.6961  permil    
-     R(14C) HCO3-        	 4.30424e-15	        0.36604  pmc       
-     R(18O) CO3-2        	 1.99520e-03	        -4.9888  permil    
-     R(13C) CO3-2        	 1.12277e-02	         4.2528  permil    
-     R(14C) CO3-2        	 4.29189e-15	        0.36499  pmc       
-     R(13C) CH4(aq)      	 1.11469e-02	        -2.9779  permil    
-     R(14C) CH4(aq)      	 4.23031e-15	        0.35975  pmc       
+     R(13C) CO2(aq)      	 1.10839e-02	         -8.611  permil    
+     R(14C) CO2(aq)      	 4.19409e-15	        0.35667  pmc       
+     R(18O) CO2(aq)      	 2.07916e-03	         36.886  permil    
+     R(18O) HCO3-        	 1.99520e-03	        -4.9884  permil    
+     R(13C) HCO3-        	 1.11804e-02	       0.013924  permil    
+     R(14C) HCO3-        	 4.26738e-15	        0.36291  pmc       
+     R(18O) CO3-2        	 1.99520e-03	        -4.9884  permil    
+     R(13C) CO3-2        	 1.11643e-02	        -1.4212  permil    
+     R(14C) CO3-2        	 4.25515e-15	        0.36187  pmc       
+     R(13C) CH4(aq)      	 1.10839e-02	         -8.611  permil    
+     R(14C) CH4(aq)      	 4.19409e-15	        0.35667  pmc       
      R(18O) Calcite      	 2.05264e-03	         23.658  permil    
-     R(13C) Calcite      	 1.12662e-02	          7.688  permil    
-     R(14C) Calcite      	 4.32131e-15	        0.36749  pmc       
+     R(13C) Calcite      	 1.12025e-02	         1.9946  permil    
+     R(14C) Calcite      	 4.28431e-15	        0.36435  pmc       
 
 --------------------------------Isotope Alphas---------------------------------
 
@@ -18751,14 +18668,14 @@ Calcite                                     5.00e-04
 Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
 Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
 Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1    -4.774e-12             0
+Alpha 18O HCO3-/H2O(l)                            1   -4.5519e-12             0
 Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
 Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1    -1.667e-09             0
+Alpha 18O CO3-2/H2O(l)                            1   -1.5529e-09             0
 Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
 Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
-Alpha 13C CH4(aq)/CO2(aq)                         1    8.2157e-12             0
-Alpha 14C CH4(aq)/CO2(aq)                         1    5.9952e-12             0
+Alpha 13C CH4(aq)/CO2(aq)                         1    9.3259e-12             0
+Alpha 14C CH4(aq)/CO2(aq)                         1   -3.2196e-12             0
 Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
 Alpha 13C Calcite/CO2(aq)                    1.0107        10.641        10.641
 Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
@@ -18767,158 +18684,158 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 
 	Elements           Molality       Moles
 
-	C                 5.839e-03   5.822e-03
+	C                 5.840e-03   5.823e-03
 	Ca                2.451e-03   2.444e-03
-	[13C]             6.556e-05   6.537e-05
-	[14C]             2.506e-17   2.499e-17
+	[13C]             6.519e-05   6.500e-05
+	[14C]             2.485e-17   2.477e-17
 	[18O]             1.109e-01   1.106e-01
 
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.989      Charge balance
-                                       pe  =  -2.236      Adjusted to redox equilibrium
+                                       pe  =  -2.247      Adjusted to redox equilibrium
                         Activity of water  =   0.998
                  Ionic strength (mol/kgw)  =   7.138e-03
                        Mass of water (kg)  =   9.971e-01
                  Total alkalinity (eq/kg)  =   4.902e-03
-                       Total CO2 (mol/kg)  =   5.839e-03
-                         Temperature (�C)  =  25.00
-                  Electrical balance (eq)  =   3.449e-13
+                       Total CO2 (mol/kg)  =   5.840e-03
+                         Temperature (°C)  =  25.00
+                  Electrical balance (eq)  =   3.317e-13
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
-                               Iterations  =  35 (136 overall)
+                               Iterations  = 117 (218 overall)
                                   Total H  = 1.110126e+02
                                   Total O  = 5.540996e+01
 
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm�/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
    H3O+            1.111e-07   1.027e-07    -6.954    -6.989    -0.034      0.00
    OH-             1.063e-07   9.713e-08    -6.973    -7.013    -0.039     (0)  
    H2O             5.556e+01   9.980e-01     1.745    -0.001     0.000     18.07
-C(-4)         2.398e-17
-   CH4             2.398e-17   2.402e-17   -16.620   -16.619     0.001     (0)  
-C(4)          5.839e-03
+C(-4)         2.910e-17
+   CH4             2.910e-17   2.915e-17   -16.536   -16.535     0.001     (0)  
+C(4)          5.840e-03
    HCO3-           4.703e-03   4.303e-03    -2.328    -2.366    -0.039     (0)  
-   CO2             9.957e-04   9.974e-04    -3.002    -3.001     0.001     (0)  
-   CaHCO3+         9.931e-05   9.110e-05    -4.003    -4.040    -0.037     (0)  
+   CO2             9.958e-04   9.974e-04    -3.002    -3.001     0.001     (0)  
+   CaHCO3+         9.932e-05   9.111e-05    -4.003    -4.040    -0.037     (0)  
+   HCO2[18O]-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
    HCO[18O]O-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
    HC[18O]O2-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
-   HCO2[18O]-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
    CaCO3           5.460e-06   5.469e-06    -5.263    -5.262     0.001     (0)  
-   CO[18O]         4.141e-06   4.147e-06    -5.383    -5.382     0.001     (0)  
+   CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CO3-2           2.801e-06   1.962e-06    -5.553    -5.707    -0.155     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-   HC[18O]2O-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HCO[18O]2-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
+   HC[18O]2O-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
-   CO2[18O]-2      1.677e-08   1.174e-08    -7.776    -7.930    -0.155     (0)  
+   CO2[18O]-2      1.677e-08   1.175e-08    -7.776    -7.930    -0.155     (0)  
 Ca            2.451e-03
    Ca+2            2.345e-03   1.659e-03    -2.630    -2.780    -0.150     (0)  
-   CaHCO3+         9.931e-05   9.110e-05    -4.003    -4.040    -0.037     (0)  
+   CaHCO3+         9.932e-05   9.111e-05    -4.003    -4.040    -0.037     (0)  
    CaCO3           5.460e-06   5.469e-06    -5.263    -5.262     0.001     (0)  
-   CaH[13C]O3+     1.117e-06   1.024e-06    -5.952    -5.990    -0.037     (0)  
+   CaH[13C]O3+     1.110e-06   1.019e-06    -5.955    -5.992    -0.037     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   Ca[13C]O3       6.130e-08   6.141e-08    -7.213    -7.212     0.001     (0)  
+   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   Ca[13C]O3       6.096e-08   6.106e-08    -7.215    -7.214     0.001     (0)  
    CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-H(0)          4.444e-13
-   H2              2.222e-13   2.226e-13   -12.653   -12.653     0.001     (0)  
+H(0)          4.664e-13
+   H2              2.332e-13   2.336e-13   -12.632   -12.632     0.001     (0)  
 O(0)          0.000e+00
-   O2              0.000e+00   0.000e+00   -67.077   -67.077     0.001     (0)  
-   O[18O]          0.000e+00   0.000e+00   -69.476   -69.476     0.001     (0)  
-[13C](-4)     2.673e-19
-   [13C]H4         2.673e-19   2.678e-19   -18.573   -18.572     0.001     (0)  
-[13C](4)      6.556e-05
-   H[13C]O3-       5.288e-05   4.838e-05    -4.277    -4.315    -0.039     (0)  
-   [13C]O2         1.110e-05   1.112e-05    -4.955    -4.954     0.001     (0)  
-   CaH[13C]O3+     1.117e-06   1.024e-06    -5.952    -5.990    -0.037     (0)  
-   H[13C]O[18O]O-   1.055e-07   9.653e-08    -6.977    -7.015    -0.039     (0)  
-   H[13C][18O]O2-   1.055e-07   9.653e-08    -6.977    -7.015    -0.039     (0)  
-   H[13C]O2[18O]-   1.055e-07   9.653e-08    -6.977    -7.015    -0.039     (0)  
-   Ca[13C]O3       6.130e-08   6.141e-08    -7.213    -7.212     0.001     (0)  
-   [13C]O[18O]     4.615e-08   4.623e-08    -7.336    -7.335     0.001     (0)  
-   [13C]O3-2       3.145e-08   2.203e-08    -7.502    -7.657    -0.155     (0)  
-   CaH[13C]O2[18O]+   2.228e-09   2.044e-09    -8.652    -8.690    -0.037     (0)  
-   CaH[13C]O[18O]O+   2.228e-09   2.044e-09    -8.652    -8.690    -0.037     (0)  
-   CaH[13C][18O]O2+   2.228e-09   2.044e-09    -8.652    -8.690    -0.037     (0)  
-   Ca[13C]O2[18O]   3.669e-10   3.675e-10    -9.435    -9.435     0.001     (0)  
-   H[13C][18O]O[18O]-   2.105e-10   1.926e-10    -9.677    -9.715    -0.039     (0)  
-   H[13C]O[18O]2-   2.105e-10   1.926e-10    -9.677    -9.715    -0.039     (0)  
-   H[13C][18O]2O-   2.105e-10   1.926e-10    -9.677    -9.715    -0.039     (0)  
-   [13C]O2[18O]-2   1.882e-10   1.319e-10    -9.725    -9.880    -0.155     (0)  
-[14C](-4)     1.015e-31
-   [14C]H4         1.015e-31   1.016e-31   -30.994   -30.993     0.001     (0)  
-[14C](4)      2.506e-17
-   H[14C]O3-       2.024e-17   1.852e-17   -16.694   -16.732    -0.039     (0)  
-   [14C]O2         4.212e-18   4.219e-18   -17.375   -17.375     0.001     (0)  
-   CaH[14C]O3+     4.275e-19   3.921e-19   -18.369   -18.407    -0.037     (0)  
-   H[14C][18O]O2-   4.039e-20   3.695e-20   -19.394   -19.432    -0.039     (0)  
-   H[14C]O2[18O]-   4.039e-20   3.695e-20   -19.394   -19.432    -0.039     (0)  
-   H[14C]O[18O]O-   4.039e-20   3.695e-20   -19.394   -19.432    -0.039     (0)  
-   Ca[14C]O3       2.343e-20   2.347e-20   -19.630   -19.629     0.001     (0)  
-   [14C]O[18O]     1.752e-20   1.754e-20   -19.757   -19.756     0.001     (0)  
-   [14C]O3-2       1.202e-20   8.422e-21   -19.920   -20.075    -0.155     (0)  
-   CaH[14C]O[18O]O+   8.529e-22   7.824e-22   -21.069   -21.107    -0.037     (0)  
-   CaH[14C]O2[18O]+   8.529e-22   7.824e-22   -21.069   -21.107    -0.037     (0)  
-   CaH[14C][18O]O2+   8.529e-22   7.824e-22   -21.069   -21.107    -0.037     (0)  
-   Ca[14C]O2[18O]   1.403e-22   1.405e-22   -21.853   -21.852     0.001     (0)  
-   H[14C][18O]2O-   8.058e-23   7.372e-23   -22.094   -22.132    -0.039     (0)  
-   H[14C]O[18O]2-   8.058e-23   7.372e-23   -22.094   -22.132    -0.039     (0)  
-   H[14C][18O]O[18O]-   8.058e-23   7.372e-23   -22.094   -22.132    -0.039     (0)  
-   [14C]O2[18O]-2   7.196e-23   5.041e-23   -22.143   -22.298    -0.155     (0)  
+   O2              0.000e+00   0.000e+00   -67.119   -67.119     0.001     (0)  
+   O[18O]          0.000e+00   0.000e+00   -69.518   -69.518     0.001     (0)  
+[13C](-4)     3.226e-19
+   [13C]H4         3.226e-19   3.231e-19   -18.491   -18.491     0.001     (0)  
+[13C](4)      6.519e-05
+   H[13C]O3-       5.259e-05   4.811e-05    -4.279    -4.318    -0.039     (0)  
+   [13C]O2         1.104e-05   1.106e-05    -4.957    -4.956     0.001     (0)  
+   CaH[13C]O3+     1.110e-06   1.019e-06    -5.955    -5.992    -0.037     (0)  
+   H[13C]O2[18O]-   1.049e-07   9.599e-08    -6.979    -7.018    -0.039     (0)  
+   H[13C]O[18O]O-   1.049e-07   9.599e-08    -6.979    -7.018    -0.039     (0)  
+   H[13C][18O]O2-   1.049e-07   9.599e-08    -6.979    -7.018    -0.039     (0)  
+   Ca[13C]O3       6.096e-08   6.106e-08    -7.215    -7.214     0.001     (0)  
+   [13C]O[18O]     4.590e-08   4.597e-08    -7.338    -7.338     0.001     (0)  
+   [13C]O3-2       3.127e-08   2.191e-08    -7.505    -7.659    -0.155     (0)  
+   CaH[13C]O2[18O]+   2.216e-09   2.032e-09    -8.655    -8.692    -0.037     (0)  
+   CaH[13C]O[18O]O+   2.216e-09   2.032e-09    -8.655    -8.692    -0.037     (0)  
+   CaH[13C][18O]O2+   2.216e-09   2.032e-09    -8.655    -8.692    -0.037     (0)  
+   Ca[13C]O2[18O]   3.649e-10   3.655e-10    -9.438    -9.437     0.001     (0)  
+   H[13C]O[18O]2-   2.093e-10   1.915e-10    -9.679    -9.718    -0.039     (0)  
+   H[13C][18O]2O-   2.093e-10   1.915e-10    -9.679    -9.718    -0.039     (0)  
+   H[13C][18O]O[18O]-   2.093e-10   1.915e-10    -9.679    -9.718    -0.039     (0)  
+   [13C]O2[18O]-2   1.872e-10   1.311e-10    -9.728    -9.882    -0.155     (0)  
+[14C](-4)     1.221e-31
+   [14C]H4         1.221e-31   1.223e-31   -30.913   -30.913     0.001     (0)  
+[14C](4)      2.485e-17
+   H[14C]O3-       2.007e-17   1.836e-17   -16.697   -16.736    -0.039     (0)  
+   [14C]O2         4.176e-18   4.183e-18   -17.379   -17.378     0.001     (0)  
+   CaH[14C]O3+     4.238e-19   3.888e-19   -18.373   -18.410    -0.037     (0)  
+   H[14C]O2[18O]-   4.005e-20   3.664e-20   -19.397   -19.436    -0.039     (0)  
+   H[14C]O[18O]O-   4.005e-20   3.664e-20   -19.397   -19.436    -0.039     (0)  
+   H[14C][18O]O2-   4.005e-20   3.664e-20   -19.397   -19.436    -0.039     (0)  
+   Ca[14C]O3       2.324e-20   2.327e-20   -19.634   -19.633     0.001     (0)  
+   [14C]O[18O]     1.737e-20   1.740e-20   -19.760   -19.760     0.001     (0)  
+   [14C]O3-2       1.192e-20   8.350e-21   -19.924   -20.078    -0.155     (0)  
+   CaH[14C]O2[18O]+   8.456e-22   7.757e-22   -21.073   -21.110    -0.037     (0)  
+   CaH[14C]O[18O]O+   8.456e-22   7.757e-22   -21.073   -21.110    -0.037     (0)  
+   CaH[14C][18O]O2+   8.456e-22   7.757e-22   -21.073   -21.110    -0.037     (0)  
+   Ca[14C]O2[18O]   1.391e-22   1.393e-22   -21.857   -21.856     0.001     (0)  
+   H[14C]O[18O]2-   7.990e-23   7.310e-23   -22.097   -22.136    -0.039     (0)  
+   H[14C][18O]2O-   7.990e-23   7.310e-23   -22.097   -22.136    -0.039     (0)  
+   H[14C][18O]O[18O]-   7.990e-23   7.310e-23   -22.097   -22.136    -0.039     (0)  
+   [14C]O2[18O]-2   7.134e-23   4.998e-23   -22.147   -22.301    -0.155     (0)  
 [18O](-2)     1.109e-01
    H2[18O]         1.108e-01   1.991e-03    -0.955    -2.701    -1.746     (0)  
-   HCO[18O]O-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
    HCO2[18O]-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
+   HCO[18O]O-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
    HC[18O]O2-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
-   CO[18O]         4.141e-06   4.147e-06    -5.383    -5.382     0.001     (0)  
+   CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
 [18O](0)      0.000e+00
-   O[18O]          0.000e+00   0.000e+00   -69.476   -69.476     0.001     (0)  
-   [18O]2          0.000e+00   0.000e+00   -72.477   -72.477     0.001     (0)  
+   O[18O]          0.000e+00   0.000e+00   -69.518   -69.518     0.001     (0)  
+   [18O]2          0.000e+00   0.000e+00   -72.519   -72.519     0.001     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
-  [13C][18O]2(g)   -8.85    -10.35   -1.50  [13C][18O]2
-  [13C]H4(g)      -15.71    -18.57   -2.86  [13C]H4
-  [13C]O2(g)       -3.49     -4.95   -1.47  [13C]O2
-  [13C]O[18O](g)   -5.87     -7.65   -1.79  [13C]O[18O]
-  [14C][18O]2(g)  -21.27    -22.77   -1.50  [14C][18O]2
-  [14C]H4(g)      -28.13    -30.99   -2.86  [14C]H4
-  [14C]O2(g)      -15.91    -17.37   -1.47  [14C]O2
-  [14C]O[18O](g)  -18.29    -20.07   -1.79  [14C]O[18O]
-  [18O]2(g)       -70.19    -72.48   -2.29  [18O]2
+  [13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
+  [13C]H4(g)      -15.63    -18.49   -2.86  [13C]H4
+  [13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
+  [13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
+  [14C][18O]2(g)  -21.27    -22.78   -1.50  [14C][18O]2
+  [14C]H4(g)      -28.05    -30.91   -2.86  [14C]H4
+  [14C]O2(g)      -15.91    -17.38   -1.47  [14C]O2
+  [14C]O[18O](g)  -18.29    -20.08   -1.79  [14C]O[18O]
+  [18O]2(g)       -70.23    -72.52   -2.29  [18O]2
   C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
   Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
   Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
   Ca[13C]O3(s)     -1.96      6.24    8.20  Ca[13C]O3
-  Ca[13C]O[18O]2(s)  -6.85      0.84    7.69  Ca[13C]O[18O]2
-  Ca[14C][18O]3(s) -22.43    -14.28    8.15  Ca[14C][18O]3
-  Ca[14C]O2[18O](s) -16.58     -8.88    7.70  Ca[14C]O2[18O]
-  Ca[14C]O3(s)    -14.37     -6.18    8.19  Ca[14C]O3
+  Ca[13C]O[18O]2(s)  -6.86      0.84    7.69  Ca[13C]O[18O]2
+  Ca[14C][18O]3(s) -22.44    -14.28    8.15  Ca[14C][18O]3
+  Ca[14C]O2[18O](s) -16.59     -8.88    7.70  Ca[14C]O2[18O]
+  Ca[14C]O3(s)    -14.38     -6.18    8.19  Ca[14C]O3
   Ca[14C]O[18O]2(s) -19.27    -11.58    7.69  Ca[14C]O[18O]2
   CaC[18O]3(s)     -8.07      0.09    8.16  CaC[18O]3
   CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
   CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
   Calcite          -0.01     -8.49   -8.48  CaCO3
-  CH4(g)          -13.76    -16.62   -2.86  CH4
+  CH4(g)          -13.68    -16.54   -2.86  CH4
   CO2(g)           -1.53     -3.00   -1.47  CO2
   CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-  H2(g)            -9.50    -12.65   -3.15  H2
+  H2(g)            -9.48    -12.63   -3.15  H2
   H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
   H2O(g)           -1.51     -0.00    1.51  H2O
-  O2(g)           -64.18    -67.08   -2.89  O2
-  O[18O](g)       -66.88    -69.78   -2.89  O[18O]
+  O2(g)           -64.23    -67.12   -2.89  O2
+  O[18O](g)       -66.93    -69.82   -2.89  O[18O]
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -18990,39 +18907,39 @@ Calcite                                     5.00e-04
                           CaCO2[18O](s)     3.03e-06     3.03e-06     6.05e-03
                           CaCO[18O]2(s)     6.21e-09     6.21e-09     1.24e-05
                            CaC[18O]3(s)     4.25e-12     4.25e-12     8.50e-09
-                           Ca[13C]O3(s)     5.53e-06     5.53e-06     1.11e-02
-                      Ca[13C]O2[18O](s)     3.41e-08     3.41e-08     6.82e-05
-                      Ca[13C]O[18O]2(s)     6.99e-11     6.99e-11     1.40e-07
-                       Ca[13C][18O]3(s)     4.79e-14     4.79e-14     9.57e-11
-                           Ca[14C]O3(s)     1.96e-18     1.96e-18     3.91e-15
-                      Ca[14C]O2[18O](s)     1.20e-20     1.20e-20     2.41e-17
-                      Ca[14C]O[18O]2(s)     1.01e-27     1.01e-29     2.02e-24
-                       Ca[14C][18O]3(s)     1.01e-27     1.01e-29     2.02e-24
+                           Ca[13C]O3(s)     5.51e-06     5.51e-06     1.10e-02
+                      Ca[13C]O2[18O](s)     3.39e-08     3.39e-08     6.78e-05
+                      Ca[13C]O[18O]2(s)     6.96e-11     6.96e-11     1.39e-07
+                       Ca[13C][18O]3(s)     4.76e-14     4.76e-14     9.52e-11
+                           Ca[14C]O3(s)     1.94e-18     1.94e-18     3.88e-15
+                      Ca[14C]O2[18O](s)     1.19e-20     1.19e-20     2.39e-17
+                      Ca[14C]O[18O]2(s)     2.45e-23     2.45e-23     4.90e-20
+                       Ca[14C][18O]3(s)     1.68e-26     1.58e-26     3.35e-23
 
 --------------------------------Isotope Ratios---------------------------------
 
             Isotope Ratio	       Ratio	    Input Units
 
-     R(18O)              	 1.99520e-03	        -4.9871  permil    
-     R(13C)              	 1.12223e-02	         3.7693  permil    
-     R(14C)              	 3.95349e-15	        0.33621  pmc       
-     R(18O) H2O(l)       	 1.99520e-03	        -4.9886  permil    
+     R(18O)              	 1.99520e-03	        -4.9868  permil    
+     R(13C)              	 1.11639e-02	        -1.4589  permil    
+     R(14C)              	 3.91966e-15	        0.33334  pmc       
+     R(18O) H2O(l)       	 1.99520e-03	        -4.9883  permil    
      R(18O) OH-          	 1.92123e-03	        -41.876  permil    
-     R(18O) H3O+         	 2.04133e-03	         18.019  permil    
-     R(13C) CO2(aq)      	 1.11420e-02	        -3.4142  permil    
-     R(14C) CO2(aq)      	 3.89707e-15	        0.33141  pmc       
-     R(18O) CO2(aq)      	 2.07916e-03	         36.885  permil    
-     R(18O) HCO3-        	 1.99520e-03	        -4.9886  permil    
-     R(13C) HCO3-        	 1.12390e-02	         5.2559  permil    
-     R(14C) HCO3-        	 3.96517e-15	        0.33721  pmc       
-     R(18O) CO3-2        	 1.99520e-03	        -4.9886  permil    
-     R(13C) CO3-2        	 1.12228e-02	         3.8133  permil    
-     R(14C) CO3-2        	 3.95380e-15	        0.33624  pmc       
-     R(13C) CH4(aq)      	 1.11420e-02	        -3.4142  permil    
-     R(14C) CH4(aq)      	 3.89707e-15	        0.33141  pmc       
+     R(18O) H3O+         	 2.04133e-03	          18.02  permil    
+     R(13C) CO2(aq)      	 1.10840e-02	         -8.605  permil    
+     R(14C) CO2(aq)      	 3.86371e-15	        0.32858  pmc       
+     R(18O) CO2(aq)      	 2.07916e-03	         36.886  permil    
+     R(18O) HCO3-        	 1.99520e-03	        -4.9883  permil    
+     R(13C) HCO3-        	 1.11804e-02	       0.019982  permil    
+     R(14C) HCO3-        	 3.93123e-15	        0.33432  pmc       
+     R(18O) CO3-2        	 1.99520e-03	        -4.9883  permil    
+     R(13C) CO3-2        	 1.11644e-02	        -1.4151  permil    
+     R(14C) CO3-2        	 3.91996e-15	        0.33336  pmc       
+     R(13C) CH4(aq)      	 1.10840e-02	         -8.605  permil    
+     R(14C) CH4(aq)      	 3.86371e-15	        0.32858  pmc       
      R(18O) Calcite      	 2.05264e-03	         23.658  permil    
-     R(13C) Calcite      	 1.12612e-02	          7.247  permil    
-     R(14C) Calcite      	 3.98084e-15	        0.33854  pmc       
+     R(13C) Calcite      	 1.12026e-02	         2.0007  permil    
+     R(14C) Calcite      	 3.94682e-15	        0.33565  pmc       
 
 --------------------------------Isotope Alphas---------------------------------
 
@@ -19033,158 +18950,158 @@ Calcite                                     5.00e-04
 Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
 Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
 Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1   -3.8858e-12             0
+Alpha 18O HCO3-/H2O(l)                            1    1.3323e-12             0
 Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
 Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1   -1.6634e-09             0
+Alpha 18O CO3-2/H2O(l)                            1   -1.7137e-09             0
 Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
 Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
-Alpha 13C CH4(aq)/CO2(aq)                         1   -3.2196e-12             0
-Alpha 14C CH4(aq)/CO2(aq)                         1    -9.992e-13             0
+Alpha 13C CH4(aq)/CO2(aq)                         1    -5.218e-12             0
+Alpha 14C CH4(aq)/CO2(aq)                         1   -1.7319e-11             0
 Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
 Alpha 13C Calcite/CO2(aq)                    1.0107        10.641        10.641
-Alpha 14C Calcite/CO2(aq)                    1.0215        21.269        21.282
+Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 
 -----------------------------Solution composition------------------------------
 
 	Elements           Molality       Moles
 
-	C                 5.839e-03   5.822e-03
+	C                 5.840e-03   5.823e-03
 	Ca                2.451e-03   2.444e-03
-	[13C]             6.553e-05   6.534e-05
-	[14C]             2.309e-17   2.302e-17
+	[13C]             6.519e-05   6.500e-05
+	[14C]             2.289e-17   2.282e-17
 	[18O]             1.109e-01   1.106e-01
 
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.989      Charge balance
-                                       pe  =  -2.257      Adjusted to redox equilibrium
+                                       pe  =  -2.273      Adjusted to redox equilibrium
                         Activity of water  =   0.998
                  Ionic strength (mol/kgw)  =   7.138e-03
                        Mass of water (kg)  =   9.971e-01
                  Total alkalinity (eq/kg)  =   4.902e-03
-                       Total CO2 (mol/kg)  =   5.839e-03
-                         Temperature (�C)  =  25.00
-                  Electrical balance (eq)  =   3.449e-13
+                       Total CO2 (mol/kg)  =   5.840e-03
+                         Temperature (°C)  =  25.00
+                  Electrical balance (eq)  =   3.317e-13
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
-                               Iterations  =  40 (141 overall)
+                               Iterations  = 128 (229 overall)
                                   Total H  = 1.110126e+02
                                   Total O  = 5.540996e+01
 
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm�/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
    H3O+            1.111e-07   1.027e-07    -6.954    -6.989    -0.034      0.00
    OH-             1.063e-07   9.713e-08    -6.973    -7.013    -0.039     (0)  
    H2O             5.556e+01   9.980e-01     1.745    -0.001     0.000     18.07
-C(-4)         3.492e-17
-   CH4             3.492e-17   3.498e-17   -16.457   -16.456     0.001     (0)  
-C(4)          5.839e-03
+C(-4)         4.715e-17
+   CH4             4.715e-17   4.723e-17   -16.326   -16.326     0.001     (0)  
+C(4)          5.840e-03
    HCO3-           4.703e-03   4.303e-03    -2.328    -2.366    -0.039     (0)  
-   CO2             9.957e-04   9.974e-04    -3.002    -3.001     0.001     (0)  
-   CaHCO3+         9.932e-05   9.110e-05    -4.003    -4.040    -0.037     (0)  
-   HC[18O]O2-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
+   CO2             9.958e-04   9.974e-04    -3.002    -3.001     0.001     (0)  
+   CaHCO3+         9.932e-05   9.111e-05    -4.003    -4.040    -0.037     (0)  
    HCO2[18O]-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
    HCO[18O]O-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
+   HC[18O]O2-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
    CaCO3           5.460e-06   5.469e-06    -5.263    -5.262     0.001     (0)  
-   CO[18O]         4.141e-06   4.147e-06    -5.383    -5.382     0.001     (0)  
+   CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CO3-2           2.801e-06   1.962e-06    -5.553    -5.707    -0.155     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-   HC[18O]2O-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HCO[18O]2-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
+   HC[18O]2O-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
-   CO2[18O]-2      1.677e-08   1.174e-08    -7.776    -7.930    -0.155     (0)  
+   CO2[18O]-2      1.677e-08   1.175e-08    -7.776    -7.930    -0.155     (0)  
 Ca            2.451e-03
    Ca+2            2.345e-03   1.659e-03    -2.630    -2.780    -0.150     (0)  
-   CaHCO3+         9.932e-05   9.110e-05    -4.003    -4.040    -0.037     (0)  
+   CaHCO3+         9.932e-05   9.111e-05    -4.003    -4.040    -0.037     (0)  
    CaCO3           5.460e-06   5.469e-06    -5.263    -5.262     0.001     (0)  
-   CaH[13C]O3+     1.116e-06   1.024e-06    -5.952    -5.990    -0.037     (0)  
+   CaH[13C]O3+     1.110e-06   1.019e-06    -5.955    -5.992    -0.037     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   Ca[13C]O3       6.128e-08   6.138e-08    -7.213    -7.212     0.001     (0)  
+   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   Ca[13C]O3       6.096e-08   6.106e-08    -7.215    -7.214     0.001     (0)  
    CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-H(0)          4.881e-13
-   H2              2.441e-13   2.445e-13   -12.612   -12.612     0.001     (0)  
+H(0)          5.262e-13
+   H2              2.631e-13   2.635e-13   -12.580   -12.579     0.001     (0)  
 O(0)          0.000e+00
-   O2              0.000e+00   0.000e+00   -67.159   -67.158     0.001     (0)  
-   O[18O]          0.000e+00   0.000e+00   -69.558   -69.557     0.001     (0)  
-[13C](-4)     3.891e-19
-   [13C]H4         3.891e-19   3.897e-19   -18.410   -18.409     0.001     (0)  
-[13C](4)      6.553e-05
-   H[13C]O3-       5.286e-05   4.836e-05    -4.277    -4.316    -0.039     (0)  
-   [13C]O2         1.109e-05   1.111e-05    -4.955    -4.954     0.001     (0)  
-   CaH[13C]O3+     1.116e-06   1.024e-06    -5.952    -5.990    -0.037     (0)  
-   H[13C][18O]O2-   1.055e-07   9.648e-08    -6.977    -7.016    -0.039     (0)  
-   H[13C]O2[18O]-   1.055e-07   9.648e-08    -6.977    -7.016    -0.039     (0)  
-   H[13C]O[18O]O-   1.055e-07   9.648e-08    -6.977    -7.016    -0.039     (0)  
-   Ca[13C]O3       6.128e-08   6.138e-08    -7.213    -7.212     0.001     (0)  
-   [13C]O[18O]     4.613e-08   4.621e-08    -7.336    -7.335     0.001     (0)  
-   [13C]O3-2       3.143e-08   2.202e-08    -7.503    -7.657    -0.155     (0)  
-   CaH[13C]O[18O]O+   2.227e-09   2.043e-09    -8.652    -8.690    -0.037     (0)  
-   CaH[13C][18O]O2+   2.227e-09   2.043e-09    -8.652    -8.690    -0.037     (0)  
-   CaH[13C]O2[18O]+   2.227e-09   2.043e-09    -8.652    -8.690    -0.037     (0)  
-   Ca[13C]O2[18O]   3.668e-10   3.674e-10    -9.436    -9.435     0.001     (0)  
-   H[13C][18O]O[18O]-   2.104e-10   1.925e-10    -9.677    -9.716    -0.039     (0)  
-   H[13C]O[18O]2-   2.104e-10   1.925e-10    -9.677    -9.716    -0.039     (0)  
-   H[13C][18O]2O-   2.104e-10   1.925e-10    -9.677    -9.716    -0.039     (0)  
-   [13C]O2[18O]-2   1.882e-10   1.318e-10    -9.725    -9.880    -0.155     (0)  
-[14C](-4)     1.361e-31
-   [14C]H4         1.361e-31   1.363e-31   -30.866   -30.865     0.001     (0)  
-[14C](4)      2.309e-17
-   H[14C]O3-       1.865e-17   1.706e-17   -16.729   -16.768    -0.039     (0)  
-   [14C]O2         3.880e-18   3.887e-18   -17.411   -17.410     0.001     (0)  
-   CaH[14C]O3+     3.938e-19   3.612e-19   -18.405   -18.442    -0.037     (0)  
-   H[14C][18O]O2-   3.721e-20   3.404e-20   -19.429   -19.468    -0.039     (0)  
-   H[14C]O2[18O]-   3.721e-20   3.404e-20   -19.429   -19.468    -0.039     (0)  
-   H[14C]O[18O]O-   3.721e-20   3.404e-20   -19.429   -19.468    -0.039     (0)  
-   Ca[14C]O3       2.159e-20   2.162e-20   -19.666   -19.665     0.001     (0)  
-   [14C]O[18O]     1.614e-20   1.616e-20   -19.792   -19.791     0.001     (0)  
-   [14C]O3-2       1.107e-20   7.758e-21   -19.956   -20.110    -0.155     (0)  
-   CaH[14C]O[18O]O+   7.857e-22   7.208e-22   -21.105   -21.142    -0.037     (0)  
-   CaH[14C]O2[18O]+   7.857e-22   7.208e-22   -21.105   -21.142    -0.037     (0)  
-   CaH[14C][18O]O2+   7.857e-22   7.208e-22   -21.105   -21.142    -0.037     (0)  
-   Ca[14C]O2[18O]   1.292e-22   1.294e-22   -21.889   -21.888     0.001     (0)  
-   H[14C]O[18O]2-   7.424e-23   6.792e-23   -22.129   -22.168    -0.039     (0)  
-   H[14C][18O]O[18O]-   7.424e-23   6.792e-23   -22.129   -22.168    -0.039     (0)  
-   H[14C][18O]2O-   7.424e-23   6.792e-23   -22.129   -22.168    -0.039     (0)  
-   [14C]O2[18O]-2   6.629e-23   4.644e-23   -22.179   -22.333    -0.155     (0)  
+   O2              0.000e+00   0.000e+00   -67.224   -67.223     0.001     (0)  
+   O[18O]          0.000e+00   0.000e+00   -69.623   -69.622     0.001     (0)  
+[13C](-4)     5.227e-19
+   [13C]H4         5.227e-19   5.235e-19   -18.282   -18.281     0.001     (0)  
+[13C](4)      6.519e-05
+   H[13C]O3-       5.259e-05   4.811e-05    -4.279    -4.318    -0.039     (0)  
+   [13C]O2         1.104e-05   1.106e-05    -4.957    -4.956     0.001     (0)  
+   CaH[13C]O3+     1.110e-06   1.019e-06    -5.955    -5.992    -0.037     (0)  
+   H[13C]O2[18O]-   1.049e-07   9.599e-08    -6.979    -7.018    -0.039     (0)  
+   H[13C]O[18O]O-   1.049e-07   9.599e-08    -6.979    -7.018    -0.039     (0)  
+   H[13C][18O]O2-   1.049e-07   9.599e-08    -6.979    -7.018    -0.039     (0)  
+   Ca[13C]O3       6.096e-08   6.106e-08    -7.215    -7.214     0.001     (0)  
+   [13C]O[18O]     4.590e-08   4.597e-08    -7.338    -7.338     0.001     (0)  
+   [13C]O3-2       3.127e-08   2.191e-08    -7.505    -7.659    -0.155     (0)  
+   CaH[13C]O2[18O]+   2.216e-09   2.032e-09    -8.655    -8.692    -0.037     (0)  
+   CaH[13C]O[18O]O+   2.216e-09   2.032e-09    -8.655    -8.692    -0.037     (0)  
+   CaH[13C][18O]O2+   2.216e-09   2.032e-09    -8.655    -8.692    -0.037     (0)  
+   Ca[13C]O2[18O]   3.649e-10   3.655e-10    -9.438    -9.437     0.001     (0)  
+   H[13C]O[18O]2-   2.093e-10   1.915e-10    -9.679    -9.718    -0.039     (0)  
+   H[13C][18O]2O-   2.093e-10   1.915e-10    -9.679    -9.718    -0.039     (0)  
+   H[13C][18O]O[18O]-   2.093e-10   1.915e-10    -9.679    -9.718    -0.039     (0)  
+   [13C]O2[18O]-2   1.872e-10   1.311e-10    -9.728    -9.882    -0.155     (0)  
+[14C](-4)     1.822e-31
+   [14C]H4         1.822e-31   1.825e-31   -30.739   -30.739     0.001     (0)  
+[14C](4)      2.289e-17
+   H[14C]O3-       1.849e-17   1.692e-17   -16.733   -16.772    -0.039     (0)  
+   [14C]O2         3.847e-18   3.854e-18   -17.415   -17.414     0.001     (0)  
+   CaH[14C]O3+     3.905e-19   3.582e-19   -18.408   -18.446    -0.037     (0)  
+   H[14C]O2[18O]-   3.689e-20   3.375e-20   -19.433   -19.472    -0.039     (0)  
+   H[14C]O[18O]O-   3.689e-20   3.375e-20   -19.433   -19.472    -0.039     (0)  
+   H[14C][18O]O2-   3.689e-20   3.375e-20   -19.433   -19.472    -0.039     (0)  
+   Ca[14C]O3       2.140e-20   2.144e-20   -19.669   -19.669     0.001     (0)  
+   [14C]O[18O]     1.600e-20   1.603e-20   -19.796   -19.795     0.001     (0)  
+   [14C]O3-2       1.098e-20   7.692e-21   -19.959   -20.114    -0.155     (0)  
+   CaH[14C]O2[18O]+   7.790e-22   7.146e-22   -21.108   -21.146    -0.037     (0)  
+   CaH[14C]O[18O]O+   7.790e-22   7.146e-22   -21.108   -21.146    -0.037     (0)  
+   CaH[14C][18O]O2+   7.790e-22   7.146e-22   -21.108   -21.146    -0.037     (0)  
+   Ca[14C]O2[18O]   1.281e-22   1.283e-22   -21.892   -21.892     0.001     (0)  
+   H[14C]O[18O]2-   7.361e-23   6.734e-23   -22.133   -22.172    -0.039     (0)  
+   H[14C][18O]2O-   7.361e-23   6.734e-23   -22.133   -22.172    -0.039     (0)  
+   H[14C][18O]O[18O]-   7.361e-23   6.734e-23   -22.133   -22.172    -0.039     (0)  
+   [14C]O2[18O]-2   6.572e-23   4.604e-23   -22.182   -22.337    -0.155     (0)  
 [18O](-2)     1.109e-01
    H2[18O]         1.108e-01   1.991e-03    -0.955    -2.701    -1.746     (0)  
-   HCO[18O]O-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
    HCO2[18O]-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
+   HCO[18O]O-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
    HC[18O]O2-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
-   CO[18O]         4.141e-06   4.147e-06    -5.383    -5.382     0.001     (0)  
+   CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
 [18O](0)      0.000e+00
-   O[18O]          0.000e+00   0.000e+00   -69.558   -69.557     0.001     (0)  
-   [18O]2          0.000e+00   0.000e+00   -72.559   -72.558     0.001     (0)  
+   O[18O]          0.000e+00   0.000e+00   -69.623   -69.622     0.001     (0)  
+   [18O]2          0.000e+00   0.000e+00   -72.624   -72.623     0.001     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
-  [13C][18O]2(g)   -8.85    -10.35   -1.50  [13C][18O]2
-  [13C]H4(g)      -15.55    -18.41   -2.86  [13C]H4
-  [13C]O2(g)       -3.49     -4.95   -1.47  [13C]O2
-  [13C]O[18O](g)   -5.87     -7.65   -1.79  [13C]O[18O]
+  [13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
+  [13C]H4(g)      -15.42    -18.28   -2.86  [13C]H4
+  [13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
+  [13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
   [14C][18O]2(g)  -21.31    -22.81   -1.50  [14C][18O]2
-  [14C]H4(g)      -28.01    -30.87   -2.86  [14C]H4
-  [14C]O2(g)      -15.94    -17.41   -1.47  [14C]O2
-  [14C]O[18O](g)  -18.32    -20.11   -1.79  [14C]O[18O]
-  [18O]2(g)       -70.27    -72.56   -2.29  [18O]2
+  [14C]H4(g)      -27.88    -30.74   -2.86  [14C]H4
+  [14C]O2(g)      -15.95    -17.41   -1.47  [14C]O2
+  [14C]O[18O](g)  -18.33    -20.11   -1.79  [14C]O[18O]
+  [18O]2(g)       -70.33    -72.62   -2.29  [18O]2
   C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
   Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
   Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
   Ca[13C]O3(s)     -1.96      6.24    8.20  Ca[13C]O3
-  Ca[13C]O[18O]2(s)  -6.85      0.84    7.69  Ca[13C]O[18O]2
+  Ca[13C]O[18O]2(s)  -6.86      0.84    7.69  Ca[13C]O[18O]2
   Ca[14C][18O]3(s) -22.47    -14.32    8.15  Ca[14C][18O]3
   Ca[14C]O2[18O](s) -16.62     -8.92    7.70  Ca[14C]O2[18O]
   Ca[14C]O3(s)    -14.41     -6.22    8.19  Ca[14C]O3
@@ -19193,14 +19110,14 @@ O(0)          0.000e+00
   CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
   CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
   Calcite          -0.01     -8.49   -8.48  CaCO3
-  CH4(g)          -13.60    -16.46   -2.86  CH4
+  CH4(g)          -13.47    -16.33   -2.86  CH4
   CO2(g)           -1.53     -3.00   -1.47  CO2
   CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-  H2(g)            -9.46    -12.61   -3.15  H2
+  H2(g)            -9.43    -12.58   -3.15  H2
   H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
   H2O(g)           -1.51     -0.00    1.51  H2O
-  O2(g)           -64.27    -67.16   -2.89  O2
-  O[18O](g)       -66.97    -69.86   -2.89  O[18O]
+  O2(g)           -64.33    -67.22   -2.89  O2
+  O[18O](g)       -67.03    -69.92   -2.89  O[18O]
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -19224,6 +19141,12 @@ Beginning of batch-reaction calculations.
 
 Reaction step 1.
 
+WARNING: Maximum iterations exceeded, 100
+
+WARNING: Numerical method failed with this set of convergence parameters.
+
+WARNING: Trying reduced tolerance 1e-16 ...
+
 Using solution 1.	Solution after simulation 75.
 Using solid solution assemblage 1.	With [14C]
 Using reaction 1.	
@@ -19266,39 +19189,39 @@ Calcite                                     5.00e-04
                           CaCO2[18O](s)     3.03e-06     3.03e-06     6.05e-03
                           CaCO[18O]2(s)     6.21e-09     6.21e-09     1.24e-05
                            CaC[18O]3(s)     4.25e-12     4.25e-12     8.50e-09
-                           Ca[13C]O3(s)     5.53e-06     5.53e-06     1.11e-02
-                      Ca[13C]O2[18O](s)     3.41e-08     3.41e-08     6.81e-05
-                      Ca[13C]O[18O]2(s)     6.99e-11     6.99e-11     1.40e-07
-                       Ca[13C][18O]3(s)     4.78e-14     4.78e-14     9.57e-11
-                           Ca[14C]O3(s)     1.80e-18     1.80e-18     3.60e-15
-                      Ca[14C]O2[18O](s)     1.11e-20     1.11e-20     2.22e-17
-                      Ca[14C]O[18O]2(s)     2.28e-23     2.28e-23     4.56e-20
-                       Ca[14C][18O]3(s)     1.01e-27     1.01e-29     2.02e-24
+                           Ca[13C]O3(s)     5.51e-06     5.51e-06     1.10e-02
+                      Ca[13C]O2[18O](s)     3.39e-08     3.39e-08     6.78e-05
+                      Ca[13C]O[18O]2(s)     6.96e-11     6.96e-11     1.39e-07
+                       Ca[13C][18O]3(s)     4.76e-14     4.76e-14     9.52e-11
+                           Ca[14C]O3(s)     1.79e-18     1.79e-18     3.57e-15
+                      Ca[14C]O2[18O](s)     1.10e-20     1.10e-20     2.20e-17
+                      Ca[14C]O[18O]2(s)     2.26e-23     2.26e-23     4.52e-20
+                       Ca[14C][18O]3(s)     1.55e-26     1.45e-26     3.09e-23
 
 --------------------------------Isotope Ratios---------------------------------
 
             Isotope Ratio	       Ratio	    Input Units
 
-     R(18O)              	 1.99520e-03	         -4.987  permil    
-     R(13C)              	 1.12178e-02	         3.3644  permil    
-     R(14C)              	 3.64205e-15	        0.30973  pmc       
-     R(18O) H2O(l)       	 1.99520e-03	        -4.9885  permil    
+     R(18O)              	 1.99520e-03	        -4.9867  permil    
+     R(13C)              	 1.11640e-02	        -1.4533  permil    
+     R(14C)              	 3.61090e-15	        0.30708  pmc       
+     R(18O) H2O(l)       	 1.99520e-03	        -4.9882  permil    
      R(18O) OH-          	 1.92123e-03	        -41.876  permil    
-     R(18O) H3O+         	 2.04133e-03	         18.019  permil    
-     R(13C) CO2(aq)      	 1.11375e-02	        -3.8163  permil    
-     R(14C) CO2(aq)      	 3.59007e-15	        0.30531  pmc       
+     R(18O) H3O+         	 2.04133e-03	          18.02  permil    
+     R(13C) CO2(aq)      	 1.10841e-02	        -8.5995  permil    
+     R(14C) CO2(aq)      	 3.55936e-15	         0.3027  pmc       
      R(18O) CO2(aq)      	 2.07916e-03	         36.886  permil    
-     R(18O) HCO3-        	 1.99520e-03	        -4.9885  permil    
-     R(13C) HCO3-        	 1.12344e-02	         4.8504  permil    
-     R(14C) HCO3-        	 3.65281e-15	        0.31064  pmc       
-     R(18O) CO3-2        	 1.99520e-03	        -4.9885  permil    
-     R(13C) CO3-2        	 1.12183e-02	         3.4083  permil    
-     R(14C) CO3-2        	 3.64233e-15	        0.30975  pmc       
-     R(13C) CH4(aq)      	 1.11375e-02	        -3.8163  permil    
-     R(14C) CH4(aq)      	 3.59007e-15	        0.30531  pmc       
+     R(18O) HCO3-        	 1.99520e-03	        -4.9882  permil    
+     R(13C) HCO3-        	 1.11805e-02	       0.025563  permil    
+     R(14C) HCO3-        	 3.62156e-15	        0.30799  pmc       
+     R(18O) CO3-2        	 1.99520e-03	        -4.9882  permil    
+     R(13C) CO3-2        	 1.11644e-02	        -1.4096  permil    
+     R(14C) CO3-2        	 3.61117e-15	         0.3071  pmc       
+     R(13C) CH4(aq)      	 1.10841e-02	        -8.5995  permil    
+     R(14C) CH4(aq)      	 3.55936e-15	         0.3027  pmc       
      R(18O) Calcite      	 2.05264e-03	         23.658  permil    
-     R(13C) Calcite      	 1.12567e-02	         6.8406  permil    
-     R(14C) Calcite      	 3.66729e-15	        0.31187  pmc       
+     R(13C) Calcite      	 1.12026e-02	         2.0063  permil    
+     R(14C) Calcite      	 3.63592e-15	        0.30921  pmc       
 
 --------------------------------Isotope Alphas---------------------------------
 
@@ -19309,14 +19232,14 @@ Calcite                                     5.00e-04
 Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
 Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
 Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1   -8.8818e-13             0
+Alpha 18O HCO3-/H2O(l)                            1   -1.7764e-12             0
 Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
 Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1   -1.7254e-09             0
+Alpha 18O CO3-2/H2O(l)                            1   -1.6207e-09             0
 Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
 Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
-Alpha 13C CH4(aq)/CO2(aq)                         1   -3.1086e-12             0
-Alpha 14C CH4(aq)/CO2(aq)                         1    1.1102e-12             0
+Alpha 13C CH4(aq)/CO2(aq)                         1   -1.2101e-11             0
+Alpha 14C CH4(aq)/CO2(aq)                         1   -1.7764e-12             0
 Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
 Alpha 13C Calcite/CO2(aq)                    1.0107        10.641        10.641
 Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
@@ -19325,158 +19248,158 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 
 	Elements           Molality       Moles
 
-	C                 5.839e-03   5.822e-03
+	C                 5.840e-03   5.823e-03
 	Ca                2.451e-03   2.444e-03
-	[13C]             6.551e-05   6.531e-05
-	[14C]             2.127e-17   2.121e-17
+	[13C]             6.520e-05   6.500e-05
+	[14C]             2.109e-17   2.103e-17
 	[18O]             1.109e-01   1.106e-01
 
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.989      Charge balance
-                                       pe  =  -2.275      Adjusted to redox equilibrium
+                                       pe  =  -2.289      Adjusted to redox equilibrium
                         Activity of water  =   0.998
                  Ionic strength (mol/kgw)  =   7.138e-03
                        Mass of water (kg)  =   9.971e-01
                  Total alkalinity (eq/kg)  =   4.902e-03
-                       Total CO2 (mol/kg)  =   5.839e-03
-                         Temperature (�C)  =  25.00
-                  Electrical balance (eq)  =   3.455e-13
+                       Total CO2 (mol/kg)  =   5.840e-03
+                         Temperature (°C)  =  25.00
+                  Electrical balance (eq)  =   3.317e-13
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
-                               Iterations  =  40
+                               Iterations  =  52 (153 overall)
                                   Total H  = 1.110126e+02
                                   Total O  = 5.540996e+01
 
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm�/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
    H3O+            1.111e-07   1.027e-07    -6.954    -6.989    -0.034      0.00
    OH-             1.063e-07   9.713e-08    -6.973    -7.013    -0.039     (0)  
    H2O             5.556e+01   9.980e-01     1.745    -0.001     0.000     18.07
-C(-4)         4.860e-17
-   CH4             4.860e-17   4.868e-17   -16.313   -16.313     0.001     (0)  
-C(4)          5.839e-03
+C(-4)         6.330e-17
+   CH4             6.330e-17   6.341e-17   -16.199   -16.198     0.001     (0)  
+C(4)          5.840e-03
    HCO3-           4.703e-03   4.303e-03    -2.328    -2.366    -0.039     (0)  
-   CO2             9.957e-04   9.974e-04    -3.002    -3.001     0.001     (0)  
+   CO2             9.958e-04   9.974e-04    -3.002    -3.001     0.001     (0)  
    CaHCO3+         9.932e-05   9.111e-05    -4.003    -4.040    -0.037     (0)  
    HCO2[18O]-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
    HCO[18O]O-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
    HC[18O]O2-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
    CaCO3           5.460e-06   5.469e-06    -5.263    -5.262     0.001     (0)  
-   CO[18O]         4.141e-06   4.147e-06    -5.383    -5.382     0.001     (0)  
+   CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CO3-2           2.801e-06   1.962e-06    -5.553    -5.707    -0.155     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-   HC[18O]2O-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HCO[18O]2-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
+   HC[18O]2O-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    CO2[18O]-2      1.677e-08   1.175e-08    -7.776    -7.930    -0.155     (0)  
 Ca            2.451e-03
    Ca+2            2.345e-03   1.659e-03    -2.630    -2.780    -0.150     (0)  
    CaHCO3+         9.932e-05   9.111e-05    -4.003    -4.040    -0.037     (0)  
    CaCO3           5.460e-06   5.469e-06    -5.263    -5.262     0.001     (0)  
-   CaH[13C]O3+     1.116e-06   1.024e-06    -5.952    -5.990    -0.037     (0)  
+   CaH[13C]O3+     1.110e-06   1.019e-06    -5.954    -5.992    -0.037     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   Ca[13C]O3       6.125e-08   6.135e-08    -7.213    -7.212     0.001     (0)  
+   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   Ca[13C]O3       6.096e-08   6.106e-08    -7.215    -7.214     0.001     (0)  
    CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-H(0)          5.302e-13
-   H2              2.651e-13   2.655e-13   -12.577   -12.576     0.001     (0)  
+H(0)          5.664e-13
+   H2              2.832e-13   2.837e-13   -12.548   -12.547     0.001     (0)  
 O(0)          0.000e+00
-   O2              0.000e+00   0.000e+00   -67.231   -67.230     0.001     (0)  
-   O[18O]          0.000e+00   0.000e+00   -69.630   -69.629     0.001     (0)  
-[13C](-4)     5.413e-19
-   [13C]H4         5.413e-19   5.422e-19   -18.267   -18.266     0.001     (0)  
-[13C](4)      6.551e-05
-   H[13C]O3-       5.284e-05   4.834e-05    -4.277    -4.316    -0.039     (0)  
-   [13C]O2         1.109e-05   1.111e-05    -4.955    -4.954     0.001     (0)  
-   CaH[13C]O3+     1.116e-06   1.024e-06    -5.952    -5.990    -0.037     (0)  
-   H[13C]O2[18O]-   1.054e-07   9.645e-08    -6.977    -7.016    -0.039     (0)  
-   H[13C]O[18O]O-   1.054e-07   9.645e-08    -6.977    -7.016    -0.039     (0)  
-   H[13C][18O]O2-   1.054e-07   9.645e-08    -6.977    -7.016    -0.039     (0)  
-   Ca[13C]O3       6.125e-08   6.135e-08    -7.213    -7.212     0.001     (0)  
-   [13C]O[18O]     4.612e-08   4.619e-08    -7.336    -7.335     0.001     (0)  
-   [13C]O3-2       3.142e-08   2.201e-08    -7.503    -7.657    -0.155     (0)  
-   CaH[13C][18O]O2+   2.226e-09   2.042e-09    -8.652    -8.690    -0.037     (0)  
-   CaH[13C]O2[18O]+   2.226e-09   2.042e-09    -8.652    -8.690    -0.037     (0)  
-   CaH[13C]O[18O]O+   2.226e-09   2.042e-09    -8.652    -8.690    -0.037     (0)  
-   Ca[13C]O2[18O]   3.666e-10   3.672e-10    -9.436    -9.435     0.001     (0)  
-   H[13C][18O]O[18O]-   2.103e-10   1.924e-10    -9.677    -9.716    -0.039     (0)  
-   H[13C]O[18O]2-   2.103e-10   1.924e-10    -9.677    -9.716    -0.039     (0)  
-   H[13C][18O]2O-   2.103e-10   1.924e-10    -9.677    -9.716    -0.039     (0)  
-   [13C]O2[18O]-2   1.881e-10   1.318e-10    -9.726    -9.880    -0.155     (0)  
-[14C](-4)     1.745e-31
-   [14C]H4         1.745e-31   1.748e-31   -30.758   -30.758     0.001     (0)  
-[14C](4)      2.127e-17
-   H[14C]O3-       1.718e-17   1.572e-17   -16.765   -16.804    -0.039     (0)  
-   [14C]O2         3.575e-18   3.581e-18   -17.447   -17.446     0.001     (0)  
-   CaH[14C]O3+     3.628e-19   3.328e-19   -18.440   -18.478    -0.037     (0)  
-   H[14C][18O]O2-   3.428e-20   3.136e-20   -19.465   -19.504    -0.039     (0)  
-   H[14C]O2[18O]-   3.428e-20   3.136e-20   -19.465   -19.504    -0.039     (0)  
-   H[14C]O[18O]O-   3.428e-20   3.136e-20   -19.465   -19.504    -0.039     (0)  
-   Ca[14C]O3       1.989e-20   1.992e-20   -19.701   -19.701     0.001     (0)  
-   [14C]O[18O]     1.486e-20   1.489e-20   -19.828   -19.827     0.001     (0)  
-   [14C]O3-2       1.020e-20   7.147e-21   -19.991   -20.146    -0.155     (0)  
-   CaH[14C]O[18O]O+   7.238e-22   6.640e-22   -21.140   -21.178    -0.037     (0)  
-   CaH[14C]O2[18O]+   7.238e-22   6.640e-22   -21.140   -21.178    -0.037     (0)  
-   CaH[14C][18O]O2+   7.238e-22   6.640e-22   -21.140   -21.178    -0.037     (0)  
-   Ca[14C]O2[18O]   1.190e-22   1.192e-22   -21.924   -21.924     0.001     (0)  
-   H[14C][18O]O[18O]-   6.839e-23   6.257e-23   -22.165   -22.204    -0.039     (0)  
-   H[14C][18O]2O-   6.839e-23   6.257e-23   -22.165   -22.204    -0.039     (0)  
-   H[14C]O[18O]2-   6.839e-23   6.257e-23   -22.165   -22.204    -0.039     (0)  
-   [14C]O2[18O]-2   6.107e-23   4.278e-23   -22.214   -22.369    -0.155     (0)  
+   O2              0.000e+00   0.000e+00   -67.288   -67.287     0.001     (0)  
+   O[18O]          0.000e+00   0.000e+00   -69.687   -69.686     0.001     (0)  
+[13C](-4)     7.017e-19
+   [13C]H4         7.017e-19   7.028e-19   -18.154   -18.153     0.001     (0)  
+[13C](4)      6.520e-05
+   H[13C]O3-       5.259e-05   4.811e-05    -4.279    -4.318    -0.039     (0)  
+   [13C]O2         1.104e-05   1.106e-05    -4.957    -4.956     0.001     (0)  
+   CaH[13C]O3+     1.110e-06   1.019e-06    -5.954    -5.992    -0.037     (0)  
+   H[13C]O2[18O]-   1.049e-07   9.599e-08    -6.979    -7.018    -0.039     (0)  
+   H[13C]O[18O]O-   1.049e-07   9.599e-08    -6.979    -7.018    -0.039     (0)  
+   H[13C][18O]O2-   1.049e-07   9.599e-08    -6.979    -7.018    -0.039     (0)  
+   Ca[13C]O3       6.096e-08   6.106e-08    -7.215    -7.214     0.001     (0)  
+   [13C]O[18O]     4.590e-08   4.597e-08    -7.338    -7.338     0.001     (0)  
+   [13C]O3-2       3.127e-08   2.191e-08    -7.505    -7.659    -0.155     (0)  
+   CaH[13C]O2[18O]+   2.216e-09   2.032e-09    -8.655    -8.692    -0.037     (0)  
+   CaH[13C]O[18O]O+   2.216e-09   2.032e-09    -8.655    -8.692    -0.037     (0)  
+   CaH[13C][18O]O2+   2.216e-09   2.032e-09    -8.655    -8.692    -0.037     (0)  
+   Ca[13C]O2[18O]   3.649e-10   3.655e-10    -9.438    -9.437     0.001     (0)  
+   H[13C]O[18O]2-   2.093e-10   1.915e-10    -9.679    -9.718    -0.039     (0)  
+   H[13C][18O]2O-   2.093e-10   1.915e-10    -9.679    -9.718    -0.039     (0)  
+   H[13C][18O]O[18O]-   2.093e-10   1.915e-10    -9.679    -9.718    -0.039     (0)  
+   [13C]O2[18O]-2   1.872e-10   1.311e-10    -9.728    -9.882    -0.155     (0)  
+[14C](-4)     2.253e-31
+   [14C]H4         2.253e-31   2.257e-31   -30.647   -30.646     0.001     (0)  
+[14C](4)      2.109e-17
+   H[14C]O3-       1.703e-17   1.558e-17   -16.769   -16.807    -0.039     (0)  
+   [14C]O2         3.544e-18   3.550e-18   -17.450   -17.450     0.001     (0)  
+   CaH[14C]O3+     3.597e-19   3.300e-19   -18.444   -18.482    -0.037     (0)  
+   H[14C]O2[18O]-   3.399e-20   3.109e-20   -19.469   -19.507    -0.039     (0)  
+   H[14C]O[18O]O-   3.399e-20   3.109e-20   -19.469   -19.507    -0.039     (0)  
+   H[14C][18O]O2-   3.399e-20   3.109e-20   -19.469   -19.507    -0.039     (0)  
+   Ca[14C]O3       1.972e-20   1.975e-20   -19.705   -19.704     0.001     (0)  
+   [14C]O[18O]     1.474e-20   1.476e-20   -19.832   -19.831     0.001     (0)  
+   [14C]O3-2       1.012e-20   7.086e-21   -19.995   -20.150    -0.155     (0)  
+   CaH[14C]O2[18O]+   7.177e-22   6.583e-22   -21.144   -21.182    -0.037     (0)  
+   CaH[14C]O[18O]O+   7.177e-22   6.583e-22   -21.144   -21.182    -0.037     (0)  
+   CaH[14C][18O]O2+   7.177e-22   6.583e-22   -21.144   -21.182    -0.037     (0)  
+   Ca[14C]O2[18O]   1.180e-22   1.182e-22   -21.928   -21.927     0.001     (0)  
+   H[14C]O[18O]2-   6.781e-23   6.204e-23   -22.169   -22.207    -0.039     (0)  
+   H[14C][18O]2O-   6.781e-23   6.204e-23   -22.169   -22.207    -0.039     (0)  
+   H[14C][18O]O[18O]-   6.781e-23   6.204e-23   -22.169   -22.207    -0.039     (0)  
+   [14C]O2[18O]-2   6.055e-23   4.242e-23   -22.218   -22.372    -0.155     (0)  
 [18O](-2)     1.109e-01
    H2[18O]         1.108e-01   1.991e-03    -0.955    -2.701    -1.746     (0)  
-   HCO[18O]O-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
    HCO2[18O]-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
+   HCO[18O]O-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
    HC[18O]O2-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
-   CO[18O]         4.141e-06   4.147e-06    -5.383    -5.382     0.001     (0)  
+   CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
 [18O](0)      0.000e+00
-   O[18O]          0.000e+00   0.000e+00   -69.630   -69.629     0.001     (0)  
-   [18O]2          0.000e+00   0.000e+00   -72.631   -72.630     0.001     (0)  
+   O[18O]          0.000e+00   0.000e+00   -69.687   -69.686     0.001     (0)  
+   [18O]2          0.000e+00   0.000e+00   -72.688   -72.687     0.001     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
-  [13C][18O]2(g)   -8.85    -10.35   -1.50  [13C][18O]2
-  [13C]H4(g)      -15.41    -18.27   -2.86  [13C]H4
-  [13C]O2(g)       -3.49     -4.95   -1.47  [13C]O2
-  [13C]O[18O](g)   -5.87     -7.65   -1.79  [13C]O[18O]
-  [14C][18O]2(g)  -21.34    -22.85   -1.50  [14C][18O]2
-  [14C]H4(g)      -27.90    -30.76   -2.86  [14C]H4
+  [13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
+  [13C]H4(g)      -15.29    -18.15   -2.86  [13C]H4
+  [13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
+  [13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
+  [14C][18O]2(g)  -21.35    -22.85   -1.50  [14C][18O]2
+  [14C]H4(g)      -27.79    -30.65   -2.86  [14C]H4
   [14C]O2(g)      -15.98    -17.45   -1.47  [14C]O2
   [14C]O[18O](g)  -18.36    -20.15   -1.79  [14C]O[18O]
-  [18O]2(g)       -70.34    -72.63   -2.29  [18O]2
+  [18O]2(g)       -70.40    -72.69   -2.29  [18O]2
   C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
   Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
   Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
   Ca[13C]O3(s)     -1.96      6.24    8.20  Ca[13C]O3
-  Ca[13C]O[18O]2(s)  -6.85      0.84    7.69  Ca[13C]O[18O]2
-  Ca[14C][18O]3(s) -22.51    -14.35    8.15  Ca[14C][18O]3
-  Ca[14C]O2[18O](s) -16.65     -8.95    7.70  Ca[14C]O2[18O]
-  Ca[14C]O3(s)    -14.44     -6.25    8.19  Ca[14C]O3
-  Ca[14C]O[18O]2(s) -19.34    -11.65    7.69  Ca[14C]O[18O]2
+  Ca[13C]O[18O]2(s)  -6.86      0.84    7.69  Ca[13C]O[18O]2
+  Ca[14C][18O]3(s) -22.51    -14.36    8.15  Ca[14C][18O]3
+  Ca[14C]O2[18O](s) -16.66     -8.96    7.70  Ca[14C]O2[18O]
+  Ca[14C]O3(s)    -14.45     -6.26    8.19  Ca[14C]O3
+  Ca[14C]O[18O]2(s) -19.35    -11.66    7.69  Ca[14C]O[18O]2
   CaC[18O]3(s)     -8.07      0.09    8.16  CaC[18O]3
   CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
   CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
   Calcite          -0.01     -8.49   -8.48  CaCO3
-  CH4(g)          -13.45    -16.31   -2.86  CH4
+  CH4(g)          -13.34    -16.20   -2.86  CH4
   CO2(g)           -1.53     -3.00   -1.47  CO2
   CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-  H2(g)            -9.43    -12.58   -3.15  H2
+  H2(g)            -9.40    -12.55   -3.15  H2
   H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
   H2O(g)           -1.51     -0.00    1.51  H2O
-  O2(g)           -64.34    -67.23   -2.89  O2
-  O[18O](g)       -67.04    -69.93   -2.89  O[18O]
+  O2(g)           -64.40    -67.29   -2.89  O2
+  O[18O](g)       -67.10    -69.99   -2.89  O[18O]
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -19500,6 +19423,12 @@ Beginning of batch-reaction calculations.
 
 Reaction step 1.
 
+WARNING: Maximum iterations exceeded, 100
+
+WARNING: Numerical method failed with this set of convergence parameters.
+
+WARNING: Trying reduced tolerance 1e-16 ...
+
 Using solution 1.	Solution after simulation 76.
 Using solid solution assemblage 1.	With [14C]
 Using reaction 1.	
@@ -19542,39 +19471,39 @@ Calcite                                     5.00e-04
                           CaCO2[18O](s)     3.03e-06     3.03e-06     6.05e-03
                           CaCO[18O]2(s)     6.21e-09     6.21e-09     1.24e-05
                            CaC[18O]3(s)     4.25e-12     4.25e-12     8.50e-09
-                           Ca[13C]O3(s)     5.53e-06     5.53e-06     1.11e-02
-                      Ca[13C]O2[18O](s)     3.41e-08     3.41e-08     6.81e-05
-                      Ca[13C]O[18O]2(s)     6.99e-11     6.99e-11     1.40e-07
-                       Ca[13C][18O]3(s)     4.78e-14     4.78e-14     9.56e-11
-                           Ca[14C]O3(s)     1.66e-18     1.66e-18     3.32e-15
-                      Ca[14C]O2[18O](s)     1.01e-27     1.01e-29     2.02e-24
-                      Ca[14C]O[18O]2(s)     2.10e-23     2.10e-23     4.20e-20
-                       Ca[14C][18O]3(s)     1.01e-27     1.01e-29     2.02e-24
+                           Ca[13C]O3(s)     5.51e-06     5.51e-06     1.10e-02
+                      Ca[13C]O2[18O](s)     3.39e-08     3.39e-08     6.78e-05
+                      Ca[13C]O[18O]2(s)     6.96e-11     6.96e-11     1.39e-07
+                       Ca[13C][18O]3(s)     4.76e-14     4.76e-14     9.52e-11
+                           Ca[14C]O3(s)     1.65e-18     1.65e-18     3.29e-15
+                      Ca[14C]O2[18O](s)     1.01e-20     1.01e-20     2.03e-17
+                      Ca[14C]O[18O]2(s)     2.08e-23     2.08e-23     4.16e-20
+                       Ca[14C][18O]3(s)     1.42e-26     1.32e-26     2.85e-23
 
 --------------------------------Isotope Ratios---------------------------------
 
             Isotope Ratio	       Ratio	    Input Units
 
-     R(18O)              	 1.99520e-03	        -4.9868  permil    
-     R(13C)              	 1.12136e-02	         2.9912  permil    
-     R(14C)              	 3.35676e-15	        0.28547  pmc       
-     R(18O) H2O(l)       	 1.99520e-03	        -4.9884  permil    
-     R(18O) OH-          	 1.92123e-03	        -41.876  permil    
+     R(18O)              	 1.99520e-03	        -4.9865  permil    
+     R(13C)              	 1.11640e-02	        -1.4482  permil    
+     R(14C)              	 3.32646e-15	        0.28289  pmc       
+     R(18O) H2O(l)       	 1.99520e-03	         -4.988  permil    
+     R(18O) OH-          	 1.92123e-03	        -41.875  permil    
      R(18O) H3O+         	 2.04133e-03	          18.02  permil    
-     R(13C) CO2(aq)      	 1.11334e-02	        -4.1868  permil    
-     R(14C) CO2(aq)      	 3.30885e-15	        0.28139  pmc       
+     R(13C) CO2(aq)      	 1.10841e-02	        -8.5944  permil    
+     R(14C) CO2(aq)      	 3.27898e-15	        0.27885  pmc       
      R(18O) CO2(aq)      	 2.07916e-03	         36.886  permil    
-     R(18O) HCO3-        	 1.99520e-03	        -4.9884  permil    
-     R(13C) HCO3-        	 1.12302e-02	         4.4767  permil    
-     R(14C) HCO3-        	 3.36668e-15	        0.28631  pmc       
-     R(18O) CO3-2        	 1.99520e-03	        -4.9884  permil    
-     R(13C) CO3-2        	 1.12141e-02	         3.0352  permil    
-     R(14C) CO3-2        	 3.35702e-15	        0.28549  pmc       
-     R(13C) CH4(aq)      	 1.11334e-02	        -4.1868  permil    
-     R(14C) CH4(aq)      	 3.30885e-15	        0.28139  pmc       
+     R(18O) HCO3-        	 1.99520e-03	         -4.988  permil    
+     R(13C) HCO3-        	 1.11805e-02	       0.030707  permil    
+     R(14C) HCO3-        	 3.33628e-15	        0.28372  pmc       
+     R(18O) CO3-2        	 1.99520e-03	         -4.988  permil    
+     R(13C) CO3-2        	 1.11645e-02	        -1.4044  permil    
+     R(14C) CO3-2        	 3.32671e-15	        0.28291  pmc       
+     R(13C) CH4(aq)      	 1.10841e-02	        -8.5944  permil    
+     R(14C) CH4(aq)      	 3.27898e-15	        0.27885  pmc       
      R(18O) Calcite      	 2.05264e-03	         23.658  permil    
-     R(13C) Calcite      	 1.12525e-02	         6.4662  permil    
-     R(14C) Calcite      	 3.35934e-15	        0.28569  pmc       
+     R(13C) Calcite      	 1.12027e-02	         2.0114  permil    
+     R(14C) Calcite      	 3.34951e-15	        0.28485  pmc       
 
 --------------------------------Isotope Alphas---------------------------------
 
@@ -19585,159 +19514,159 @@ Calcite                                     5.00e-04
 Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
 Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
 Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1    -4.774e-12             0
+Alpha 18O HCO3-/H2O(l)                            1    -4.996e-12             0
 Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
 Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1    -1.692e-09             0
+Alpha 18O CO3-2/H2O(l)                            1   -1.6571e-09             0
 Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
 Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
-Alpha 13C CH4(aq)/CO2(aq)                         1   -6.9944e-12             0
+Alpha 13C CH4(aq)/CO2(aq)                         1    1.1102e-11             0
 Alpha 14C CH4(aq)/CO2(aq)                         1    3.1086e-12             0
 Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
 Alpha 13C Calcite/CO2(aq)                    1.0107        10.641        10.641
-Alpha 14C Calcite/CO2(aq)                    1.0153        15.143        21.282
+Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 
 -----------------------------Solution composition------------------------------
 
 	Elements           Molality       Moles
 
-	C                 5.839e-03   5.822e-03
+	C                 5.840e-03   5.823e-03
 	Ca                2.451e-03   2.444e-03
-	[13C]             6.548e-05   6.529e-05
-	[14C]             1.960e-17   1.954e-17
+	[13C]             6.520e-05   6.501e-05
+	[14C]             1.943e-17   1.937e-17
 	[18O]             1.109e-01   1.106e-01
 
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.989      Charge balance
-                                       pe  =  -2.257      Adjusted to redox equilibrium
+                                       pe  =  -2.300      Adjusted to redox equilibrium
                         Activity of water  =   0.998
                  Ionic strength (mol/kgw)  =   7.138e-03
                        Mass of water (kg)  =   9.971e-01
                  Total alkalinity (eq/kg)  =   4.902e-03
-                       Total CO2 (mol/kg)  =   5.839e-03
-                         Temperature (�C)  =  25.00
-                  Electrical balance (eq)  =   3.452e-13
+                       Total CO2 (mol/kg)  =   5.840e-03
+                         Temperature (°C)  =  25.00
+                  Electrical balance (eq)  =   3.317e-13
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
-                               Iterations  =  43
+                               Iterations  = 107 (208 overall)
                                   Total H  = 1.110126e+02
                                   Total O  = 5.540996e+01
 
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm�/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
    H3O+            1.111e-07   1.027e-07    -6.954    -6.989    -0.034      0.00
    OH-             1.063e-07   9.713e-08    -6.973    -7.013    -0.039     (0)  
    H2O             5.556e+01   9.980e-01     1.745    -0.001     0.000     18.07
-C(-4)         3.507e-17
-   CH4             3.507e-17   3.513e-17   -16.455   -16.454     0.001     (0)  
-C(4)          5.839e-03
+C(-4)         7.700e-17
+   CH4             7.700e-17   7.713e-17   -16.114   -16.113     0.001     (0)  
+C(4)          5.840e-03
    HCO3-           4.703e-03   4.303e-03    -2.328    -2.366    -0.039     (0)  
-   CO2             9.957e-04   9.974e-04    -3.002    -3.001     0.001     (0)  
+   CO2             9.958e-04   9.974e-04    -3.002    -3.001     0.001     (0)  
    CaHCO3+         9.932e-05   9.111e-05    -4.003    -4.040    -0.037     (0)  
+   HCO2[18O]-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
    HCO[18O]O-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
    HC[18O]O2-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
-   HCO2[18O]-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
    CaCO3           5.460e-06   5.469e-06    -5.263    -5.262     0.001     (0)  
-   CO[18O]         4.141e-06   4.147e-06    -5.383    -5.382     0.001     (0)  
+   CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CO3-2           2.801e-06   1.962e-06    -5.553    -5.707    -0.155     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-   HC[18O]2O-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HCO[18O]2-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
+   HC[18O]2O-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    CO2[18O]-2      1.677e-08   1.175e-08    -7.776    -7.930    -0.155     (0)  
 Ca            2.451e-03
    Ca+2            2.345e-03   1.659e-03    -2.630    -2.780    -0.150     (0)  
    CaHCO3+         9.932e-05   9.111e-05    -4.003    -4.040    -0.037     (0)  
    CaCO3           5.460e-06   5.469e-06    -5.263    -5.262     0.001     (0)  
-   CaH[13C]O3+     1.115e-06   1.023e-06    -5.953    -5.990    -0.037     (0)  
+   CaH[13C]O3+     1.110e-06   1.019e-06    -5.954    -5.992    -0.037     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   Ca[13C]O3       6.123e-08   6.133e-08    -7.213    -7.212     0.001     (0)  
+   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   Ca[13C]O3       6.096e-08   6.106e-08    -7.215    -7.214     0.001     (0)  
    CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-H(0)          4.887e-13
-   H2              2.443e-13   2.447e-13   -12.612   -12.611     0.001     (0)  
+H(0)          5.948e-13
+   H2              2.974e-13   2.979e-13   -12.527   -12.526     0.001     (0)  
 O(0)          0.000e+00
-   O2              0.000e+00   0.000e+00   -67.160   -67.159     0.001     (0)  
-   O[18O]          0.000e+00   0.000e+00   -69.559   -69.558     0.001     (0)  
-[13C](-4)     3.904e-19
-   [13C]H4         3.904e-19   3.911e-19   -18.408   -18.408     0.001     (0)  
-[13C](4)      6.548e-05
-   H[13C]O3-       5.282e-05   4.832e-05    -4.277    -4.316    -0.039     (0)  
-   [13C]O2         1.109e-05   1.110e-05    -4.955    -4.955     0.001     (0)  
-   CaH[13C]O3+     1.115e-06   1.023e-06    -5.953    -5.990    -0.037     (0)  
-   H[13C]O[18O]O-   1.054e-07   9.641e-08    -6.977    -7.016    -0.039     (0)  
-   H[13C][18O]O2-   1.054e-07   9.641e-08    -6.977    -7.016    -0.039     (0)  
-   H[13C]O2[18O]-   1.054e-07   9.641e-08    -6.977    -7.016    -0.039     (0)  
-   Ca[13C]O3       6.123e-08   6.133e-08    -7.213    -7.212     0.001     (0)  
-   [13C]O[18O]     4.610e-08   4.617e-08    -7.336    -7.336     0.001     (0)  
-   [13C]O3-2       3.141e-08   2.200e-08    -7.503    -7.657    -0.155     (0)  
-   CaH[13C]O2[18O]+   2.225e-09   2.041e-09    -8.653    -8.690    -0.037     (0)  
-   CaH[13C]O[18O]O+   2.225e-09   2.041e-09    -8.653    -8.690    -0.037     (0)  
-   CaH[13C][18O]O2+   2.225e-09   2.041e-09    -8.653    -8.690    -0.037     (0)  
-   Ca[13C]O2[18O]   3.665e-10   3.671e-10    -9.436    -9.435     0.001     (0)  
-   H[13C][18O]O[18O]-   2.103e-10   1.924e-10    -9.677    -9.716    -0.039     (0)  
-   H[13C]O[18O]2-   2.103e-10   1.924e-10    -9.677    -9.716    -0.039     (0)  
-   H[13C][18O]2O-   2.103e-10   1.924e-10    -9.677    -9.716    -0.039     (0)  
-   [13C]O2[18O]-2   1.880e-10   1.317e-10    -9.726    -9.880    -0.155     (0)  
-[14C](-4)     1.160e-31
-   [14C]H4         1.160e-31   1.162e-31   -30.935   -30.935     0.001     (0)  
-[14C](4)      1.960e-17
-   H[14C]O3-       1.583e-17   1.449e-17   -16.800   -16.839    -0.039     (0)  
-   [14C]O2         3.295e-18   3.300e-18   -17.482   -17.481     0.001     (0)  
-   CaH[14C]O3+     3.344e-19   3.067e-19   -18.476   -18.513    -0.037     (0)  
-   H[14C][18O]O2-   3.159e-20   2.890e-20   -19.500   -19.539    -0.039     (0)  
-   H[14C]O2[18O]-   3.159e-20   2.890e-20   -19.500   -19.539    -0.039     (0)  
-   H[14C]O[18O]O-   3.159e-20   2.890e-20   -19.500   -19.539    -0.039     (0)  
-   Ca[14C]O3       1.833e-20   1.836e-20   -19.737   -19.736     0.001     (0)  
-   [14C]O[18O]     1.370e-20   1.372e-20   -19.863   -19.863     0.001     (0)  
-   [14C]O3-2       9.403e-21   6.587e-21   -20.027   -20.181    -0.155     (0)  
-   CaH[14C]O[18O]O+   6.671e-22   6.120e-22   -21.176   -21.213    -0.037     (0)  
-   CaH[14C]O2[18O]+   6.671e-22   6.120e-22   -21.176   -21.213    -0.037     (0)  
-   CaH[14C][18O]O2+   6.671e-22   6.120e-22   -21.176   -21.213    -0.037     (0)  
-   Ca[14C]O2[18O]   1.097e-22   1.099e-22   -21.960   -21.959     0.001     (0)  
-   H[14C][18O]2O-   6.303e-23   5.767e-23   -22.200   -22.239    -0.039     (0)  
-   H[14C]O[18O]2-   6.303e-23   5.767e-23   -22.200   -22.239    -0.039     (0)  
-   H[14C][18O]O[18O]-   6.303e-23   5.767e-23   -22.200   -22.239    -0.039     (0)  
-   [14C]O2[18O]-2   5.628e-23   3.943e-23   -22.250   -22.404    -0.155     (0)  
+   O2              0.000e+00   0.000e+00   -67.331   -67.330     0.001     (0)  
+   O[18O]          0.000e+00   0.000e+00   -69.730   -69.729     0.001     (0)  
+[13C](-4)     8.535e-19
+   [13C]H4         8.535e-19   8.549e-19   -18.069   -18.068     0.001     (0)  
+[13C](4)      6.520e-05
+   H[13C]O3-       5.259e-05   4.811e-05    -4.279    -4.318    -0.039     (0)  
+   [13C]O2         1.104e-05   1.106e-05    -4.957    -4.956     0.001     (0)  
+   CaH[13C]O3+     1.110e-06   1.019e-06    -5.954    -5.992    -0.037     (0)  
+   H[13C]O2[18O]-   1.049e-07   9.599e-08    -6.979    -7.018    -0.039     (0)  
+   H[13C]O[18O]O-   1.049e-07   9.599e-08    -6.979    -7.018    -0.039     (0)  
+   H[13C][18O]O2-   1.049e-07   9.599e-08    -6.979    -7.018    -0.039     (0)  
+   Ca[13C]O3       6.096e-08   6.106e-08    -7.215    -7.214     0.001     (0)  
+   [13C]O[18O]     4.590e-08   4.597e-08    -7.338    -7.338     0.001     (0)  
+   [13C]O3-2       3.127e-08   2.191e-08    -7.505    -7.659    -0.155     (0)  
+   CaH[13C]O2[18O]+   2.216e-09   2.032e-09    -8.655    -8.692    -0.037     (0)  
+   CaH[13C]O[18O]O+   2.216e-09   2.032e-09    -8.655    -8.692    -0.037     (0)  
+   CaH[13C][18O]O2+   2.216e-09   2.032e-09    -8.655    -8.692    -0.037     (0)  
+   Ca[13C]O2[18O]   3.649e-10   3.655e-10    -9.438    -9.437     0.001     (0)  
+   H[13C]O[18O]2-   2.093e-10   1.915e-10    -9.679    -9.718    -0.039     (0)  
+   H[13C][18O]2O-   2.093e-10   1.915e-10    -9.679    -9.718    -0.039     (0)  
+   H[13C][18O]O[18O]-   2.093e-10   1.915e-10    -9.679    -9.718    -0.039     (0)  
+   [13C]O2[18O]-2   1.872e-10   1.311e-10    -9.728    -9.882    -0.155     (0)  
+[14C](-4)     2.525e-31
+   [14C]H4         2.525e-31   2.529e-31   -30.598   -30.597     0.001     (0)  
+[14C](4)      1.943e-17
+   H[14C]O3-       1.569e-17   1.436e-17   -16.804   -16.843    -0.039     (0)  
+   [14C]O2         3.265e-18   3.271e-18   -17.486   -17.485     0.001     (0)  
+   CaH[14C]O3+     3.314e-19   3.040e-19   -18.480   -18.517    -0.037     (0)  
+   H[14C]O2[18O]-   3.131e-20   2.864e-20   -19.504   -19.543    -0.039     (0)  
+   H[14C]O[18O]O-   3.131e-20   2.864e-20   -19.504   -19.543    -0.039     (0)  
+   H[14C][18O]O2-   3.131e-20   2.864e-20   -19.504   -19.543    -0.039     (0)  
+   Ca[14C]O3       1.817e-20   1.820e-20   -19.741   -19.740     0.001     (0)  
+   [14C]O[18O]     1.358e-20   1.360e-20   -19.867   -19.866     0.001     (0)  
+   [14C]O3-2       9.319e-21   6.528e-21   -20.031   -20.185    -0.155     (0)  
+   CaH[14C]O2[18O]+   6.611e-22   6.065e-22   -21.180   -21.217    -0.037     (0)  
+   CaH[14C]O[18O]O+   6.611e-22   6.065e-22   -21.180   -21.217    -0.037     (0)  
+   CaH[14C][18O]O2+   6.611e-22   6.065e-22   -21.180   -21.217    -0.037     (0)  
+   Ca[14C]O2[18O]   1.087e-22   1.089e-22   -21.964   -21.963     0.001     (0)  
+   H[14C]O[18O]2-   6.247e-23   5.715e-23   -22.204   -22.243    -0.039     (0)  
+   H[14C][18O]2O-   6.247e-23   5.715e-23   -22.204   -22.243    -0.039     (0)  
+   H[14C][18O]O[18O]-   6.247e-23   5.715e-23   -22.204   -22.243    -0.039     (0)  
+   [14C]O2[18O]-2   5.578e-23   3.907e-23   -22.254   -22.408    -0.155     (0)  
 [18O](-2)     1.109e-01
    H2[18O]         1.108e-01   1.991e-03    -0.955    -2.701    -1.746     (0)  
-   HCO[18O]O-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
    HCO2[18O]-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
+   HCO[18O]O-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
    HC[18O]O2-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
-   CO[18O]         4.141e-06   4.147e-06    -5.383    -5.382     0.001     (0)  
+   CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
 [18O](0)      0.000e+00
-   O[18O]          0.000e+00   0.000e+00   -69.559   -69.558     0.001     (0)  
-   [18O]2          0.000e+00   0.000e+00   -72.560   -72.559     0.001     (0)  
+   O[18O]          0.000e+00   0.000e+00   -69.730   -69.729     0.001     (0)  
+   [18O]2          0.000e+00   0.000e+00   -72.731   -72.730     0.001     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
-  [13C][18O]2(g)   -8.85    -10.35   -1.50  [13C][18O]2
-  [13C]H4(g)      -15.55    -18.41   -2.86  [13C]H4
-  [13C]O2(g)       -3.49     -4.95   -1.47  [13C]O2
-  [13C]O[18O](g)   -5.87     -7.65   -1.79  [13C]O[18O]
-  [14C][18O]2(g)  -21.38    -22.88   -1.50  [14C][18O]2
-  [14C]H4(g)      -28.07    -30.93   -2.86  [14C]H4
-  [14C]O2(g)      -16.01    -17.48   -1.47  [14C]O2
-  [14C]O[18O](g)  -18.39    -20.18   -1.79  [14C]O[18O]
-  [18O]2(g)       -70.27    -72.56   -2.29  [18O]2
+  [13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
+  [13C]H4(g)      -15.21    -18.07   -2.86  [13C]H4
+  [13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
+  [13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
+  [14C][18O]2(g)  -21.38    -22.89   -1.50  [14C][18O]2
+  [14C]H4(g)      -27.74    -30.60   -2.86  [14C]H4
+  [14C]O2(g)      -16.02    -17.49   -1.47  [14C]O2
+  [14C]O[18O](g)  -18.40    -20.19   -1.79  [14C]O[18O]
+  [18O]2(g)       -70.44    -72.73   -2.29  [18O]2
   C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
   Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
   Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
   Ca[13C]O3(s)     -1.96      6.24    8.20  Ca[13C]O3
-  Ca[13C]O[18O]2(s)  -6.85      0.84    7.69  Ca[13C]O[18O]2
-  Ca[14C][18O]3(s) -22.54    -14.39    8.15  Ca[14C][18O]3
+  Ca[13C]O[18O]2(s)  -6.86      0.84    7.69  Ca[13C]O[18O]2
+  Ca[14C][18O]3(s) -22.55    -14.39    8.15  Ca[14C][18O]3
   Ca[14C]O2[18O](s) -16.69     -8.99    7.70  Ca[14C]O2[18O]
   Ca[14C]O3(s)    -14.48     -6.29    8.19  Ca[14C]O3
   Ca[14C]O[18O]2(s) -19.38    -11.69    7.69  Ca[14C]O[18O]2
@@ -19745,14 +19674,14 @@ O(0)          0.000e+00
   CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
   CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
   Calcite          -0.01     -8.49   -8.48  CaCO3
-  CH4(g)          -13.59    -16.45   -2.86  CH4
+  CH4(g)          -13.25    -16.11   -2.86  CH4
   CO2(g)           -1.53     -3.00   -1.47  CO2
   CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-  H2(g)            -9.46    -12.61   -3.15  H2
+  H2(g)            -9.38    -12.53   -3.15  H2
   H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
   H2O(g)           -1.51     -0.00    1.51  H2O
-  O2(g)           -64.27    -67.16   -2.89  O2
-  O[18O](g)       -66.97    -69.86   -2.89  O[18O]
+  O2(g)           -64.44    -67.33   -2.89  O2
+  O[18O](g)       -67.14    -70.03   -2.89  O[18O]
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -19824,39 +19753,39 @@ Calcite                                     5.00e-04
                           CaCO2[18O](s)     3.03e-06     3.03e-06     6.05e-03
                           CaCO[18O]2(s)     6.21e-09     6.21e-09     1.24e-05
                            CaC[18O]3(s)     4.25e-12     4.25e-12     8.50e-09
-                           Ca[13C]O3(s)     5.53e-06     5.53e-06     1.11e-02
-                      Ca[13C]O2[18O](s)     3.40e-08     3.40e-08     6.81e-05
-                      Ca[13C]O[18O]2(s)     6.99e-11     6.99e-11     1.40e-07
-                       Ca[13C][18O]3(s)     4.78e-14     4.78e-14     9.56e-11
-                           Ca[14C]O3(s)     1.53e-18     1.53e-18     3.06e-15
-                      Ca[14C]O2[18O](s)     9.42e-21     9.42e-21     1.88e-17
-                      Ca[14C]O[18O]2(s)     1.93e-23     1.93e-23     3.87e-20
-                       Ca[14C][18O]3(s)     1.01e-27     1.00e-29     2.02e-24
+                           Ca[13C]O3(s)     5.51e-06     5.51e-06     1.10e-02
+                      Ca[13C]O2[18O](s)     3.39e-08     3.39e-08     6.78e-05
+                      Ca[13C]O[18O]2(s)     6.96e-11     6.96e-11     1.39e-07
+                       Ca[13C][18O]3(s)     4.76e-14     4.76e-14     9.52e-11
+                           Ca[14C]O3(s)     1.52e-18     1.52e-18     3.03e-15
+                      Ca[14C]O2[18O](s)     9.34e-21     9.34e-21     1.87e-17
+                      Ca[14C]O[18O]2(s)     1.92e-23     1.92e-23     3.83e-20
+                       Ca[14C][18O]3(s)     1.31e-26     1.21e-26     2.62e-23
 
 --------------------------------Isotope Ratios---------------------------------
 
             Isotope Ratio	       Ratio	    Input Units
 
-     R(18O)              	 1.99520e-03	        -4.9867  permil    
-     R(13C)              	 1.12098e-02	         2.6473  permil    
-     R(14C)              	 3.09233e-15	        0.26298  pmc       
-     R(18O) H2O(l)       	 1.99520e-03	        -4.9882  permil    
-     R(18O) OH-          	 1.92123e-03	        -41.876  permil    
+     R(18O)              	 1.99520e-03	        -4.9864  permil    
+     R(13C)              	 1.11641e-02	        -1.4435  permil    
+     R(14C)              	 3.06443e-15	        0.26061  pmc       
+     R(18O) H2O(l)       	 1.99520e-03	        -4.9879  permil    
+     R(18O) OH-          	 1.92123e-03	        -41.875  permil    
      R(18O) H3O+         	 2.04133e-03	          18.02  permil    
-     R(13C) CO2(aq)      	 1.11296e-02	        -4.5282  permil    
-     R(14C) CO2(aq)      	 3.04820e-15	        0.25923  pmc       
+     R(13C) CO2(aq)      	 1.10842e-02	        -8.5897  permil    
+     R(14C) CO2(aq)      	 3.02069e-15	        0.25689  pmc       
      R(18O) CO2(aq)      	 2.07916e-03	         36.886  permil    
-     R(18O) HCO3-        	 1.99520e-03	        -4.9882  permil    
-     R(13C) HCO3-        	 1.12264e-02	         4.1323  permil    
-     R(14C) HCO3-        	 3.10146e-15	        0.26376  pmc       
-     R(18O) CO3-2        	 1.99520e-03	        -4.9882  permil    
-     R(13C) CO3-2        	 1.12103e-02	         2.6913  permil    
-     R(14C) CO3-2        	 3.09257e-15	          0.263  pmc       
-     R(13C) CH4(aq)      	 1.11296e-02	        -4.5282  permil    
-     R(14C) CH4(aq)      	 3.04820e-15	        0.25923  pmc       
-     R(18O) Calcite      	 2.05264e-03	         23.658  permil    
-     R(13C) Calcite      	 1.12486e-02	         6.1211  permil    
-     R(14C) Calcite      	 3.11376e-15	         0.2648  pmc       
+     R(18O) HCO3-        	 1.99520e-03	        -4.9879  permil    
+     R(13C) HCO3-        	 1.11806e-02	       0.035447  permil    
+     R(14C) HCO3-        	 3.07348e-15	        0.26138  pmc       
+     R(18O) CO3-2        	 1.99520e-03	        -4.9879  permil    
+     R(13C) CO3-2        	 1.11646e-02	        -1.3997  permil    
+     R(14C) CO3-2        	 3.06466e-15	        0.26063  pmc       
+     R(13C) CH4(aq)      	 1.10842e-02	        -8.5897  permil    
+     R(14C) CH4(aq)      	 3.02069e-15	        0.25689  pmc       
+     R(18O) Calcite      	 2.05264e-03	         23.659  permil    
+     R(13C) Calcite      	 1.12027e-02	         2.0162  permil    
+     R(14C) Calcite      	 3.08566e-15	        0.26241  pmc       
 
 --------------------------------Isotope Alphas---------------------------------
 
@@ -19867,14 +19796,14 @@ Calcite                                     5.00e-04
 Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
 Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
 Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1   -2.4425e-12             0
+Alpha 18O HCO3-/H2O(l)                            1   -6.1062e-12             0
 Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
 Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1   -1.6628e-09             0
+Alpha 18O CO3-2/H2O(l)                            1   -1.5545e-09             0
 Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
 Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
-Alpha 13C CH4(aq)/CO2(aq)                         1   -3.8858e-12             0
-Alpha 14C CH4(aq)/CO2(aq)                         1   -1.8874e-12             0
+Alpha 13C CH4(aq)/CO2(aq)                         1   -8.1046e-12             0
+Alpha 14C CH4(aq)/CO2(aq)                         1   -1.0214e-11             0
 Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
 Alpha 13C Calcite/CO2(aq)                    1.0107        10.641        10.641
 Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
@@ -19883,158 +19812,158 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 
 	Elements           Molality       Moles
 
-	C                 5.840e-03   5.822e-03
+	C                 5.840e-03   5.823e-03
 	Ca                2.451e-03   2.444e-03
-	[13C]             6.546e-05   6.527e-05
-	[14C]             1.806e-17   1.800e-17
+	[13C]             6.520e-05   6.501e-05
+	[14C]             1.790e-17   1.784e-17
 	[18O]             1.109e-01   1.106e-01
 
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.989      Charge balance
-                                       pe  =  -2.223      Adjusted to redox equilibrium
+                                       pe  =  -2.319      Adjusted to redox equilibrium
                         Activity of water  =   0.998
                  Ionic strength (mol/kgw)  =   7.138e-03
                        Mass of water (kg)  =   9.971e-01
                  Total alkalinity (eq/kg)  =   4.902e-03
                        Total CO2 (mol/kg)  =   5.840e-03
-                         Temperature (�C)  =  25.00
-                  Electrical balance (eq)  =   3.451e-13
+                         Temperature (°C)  =  25.00
+                  Electrical balance (eq)  =   3.317e-13
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
-                               Iterations  =  42 (143 overall)
+                               Iterations  =  60 (161 overall)
                                   Total H  = 1.110126e+02
                                   Total O  = 5.540996e+01
 
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm�/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
    H3O+            1.111e-07   1.027e-07    -6.954    -6.989    -0.034      0.00
    OH-             1.063e-07   9.713e-08    -6.973    -7.013    -0.039     (0)  
    H2O             5.556e+01   9.980e-01     1.745    -0.001     0.000     18.07
-C(-4)         1.870e-17
-   CH4             1.870e-17   1.873e-17   -16.728   -16.728     0.001     (0)  
+C(-4)         1.091e-16
+   CH4             1.091e-16   1.093e-16   -15.962   -15.962     0.001     (0)  
 C(4)          5.840e-03
    HCO3-           4.703e-03   4.303e-03    -2.328    -2.366    -0.039     (0)  
-   CO2             9.957e-04   9.974e-04    -3.002    -3.001     0.001     (0)  
+   CO2             9.958e-04   9.974e-04    -3.002    -3.001     0.001     (0)  
    CaHCO3+         9.932e-05   9.111e-05    -4.003    -4.040    -0.037     (0)  
-   HC[18O]O2-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
    HCO2[18O]-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
    HCO[18O]O-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
+   HC[18O]O2-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
    CaCO3           5.460e-06   5.469e-06    -5.263    -5.262     0.001     (0)  
-   CO[18O]         4.141e-06   4.147e-06    -5.383    -5.382     0.001     (0)  
+   CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CO3-2           2.801e-06   1.962e-06    -5.553    -5.707    -0.155     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-   HC[18O]2O-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HCO[18O]2-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
+   HC[18O]2O-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    CO2[18O]-2      1.677e-08   1.175e-08    -7.776    -7.930    -0.155     (0)  
 Ca            2.451e-03
    Ca+2            2.345e-03   1.659e-03    -2.630    -2.780    -0.150     (0)  
    CaHCO3+         9.932e-05   9.111e-05    -4.003    -4.040    -0.037     (0)  
    CaCO3           5.460e-06   5.469e-06    -5.263    -5.262     0.001     (0)  
-   CaH[13C]O3+     1.115e-06   1.023e-06    -5.953    -5.990    -0.037     (0)  
+   CaH[13C]O3+     1.110e-06   1.019e-06    -5.954    -5.992    -0.037     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   Ca[13C]O3       6.121e-08   6.131e-08    -7.213    -7.212     0.001     (0)  
+   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   Ca[13C]O3       6.096e-08   6.106e-08    -7.215    -7.214     0.001     (0)  
    CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-H(0)          4.175e-13
-   H2              2.088e-13   2.091e-13   -12.680   -12.680     0.001     (0)  
+H(0)          6.489e-13
+   H2              3.245e-13   3.250e-13   -12.489   -12.488     0.001     (0)  
 O(0)          0.000e+00
-   O2              0.000e+00   0.000e+00   -67.023   -67.023     0.001     (0)  
-   O[18O]          0.000e+00   0.000e+00   -69.422   -69.422     0.001     (0)  
-[13C](-4)     2.081e-19
-   [13C]H4         2.081e-19   2.084e-19   -18.682   -18.681     0.001     (0)  
-[13C](4)      6.546e-05
-   H[13C]O3-       5.280e-05   4.831e-05    -4.277    -4.316    -0.039     (0)  
-   [13C]O2         1.108e-05   1.110e-05    -4.955    -4.955     0.001     (0)  
-   CaH[13C]O3+     1.115e-06   1.023e-06    -5.953    -5.990    -0.037     (0)  
-   H[13C][18O]O2-   1.053e-07   9.638e-08    -6.977    -7.016    -0.039     (0)  
-   H[13C]O2[18O]-   1.053e-07   9.638e-08    -6.977    -7.016    -0.039     (0)  
-   H[13C]O[18O]O-   1.053e-07   9.638e-08    -6.977    -7.016    -0.039     (0)  
-   Ca[13C]O3       6.121e-08   6.131e-08    -7.213    -7.212     0.001     (0)  
-   [13C]O[18O]     4.608e-08   4.616e-08    -7.336    -7.336     0.001     (0)  
-   [13C]O3-2       3.140e-08   2.200e-08    -7.503    -7.658    -0.155     (0)  
-   CaH[13C]O[18O]O+   2.225e-09   2.041e-09    -8.653    -8.690    -0.037     (0)  
-   CaH[13C][18O]O2+   2.225e-09   2.041e-09    -8.653    -8.690    -0.037     (0)  
-   CaH[13C]O2[18O]+   2.225e-09   2.041e-09    -8.653    -8.690    -0.037     (0)  
-   Ca[13C]O2[18O]   3.664e-10   3.670e-10    -9.436    -9.435     0.001     (0)  
-   H[13C][18O]O[18O]-   2.102e-10   1.923e-10    -9.677    -9.716    -0.039     (0)  
-   H[13C]O[18O]2-   2.102e-10   1.923e-10    -9.677    -9.716    -0.039     (0)  
-   H[13C][18O]2O-   2.102e-10   1.923e-10    -9.677    -9.716    -0.039     (0)  
-   [13C]O2[18O]-2   1.879e-10   1.317e-10    -9.726    -9.881    -0.155     (0)  
-[14C](-4)     5.699e-32
-   [14C]H4         5.699e-32   5.708e-32   -31.244   -31.244     0.001     (0)  
-[14C](4)      1.806e-17
-   H[14C]O3-       1.459e-17   1.335e-17   -16.836   -16.875    -0.039     (0)  
-   [14C]O2         3.035e-18   3.040e-18   -17.518   -17.517     0.001     (0)  
-   CaH[14C]O3+     3.080e-19   2.826e-19   -18.511   -18.549    -0.037     (0)  
-   H[14C][18O]O2-   2.910e-20   2.663e-20   -19.536   -19.575    -0.039     (0)  
-   H[14C]O2[18O]-   2.910e-20   2.663e-20   -19.536   -19.575    -0.039     (0)  
-   H[14C]O[18O]O-   2.910e-20   2.663e-20   -19.536   -19.575    -0.039     (0)  
-   Ca[14C]O3       1.689e-20   1.691e-20   -19.772   -19.772     0.001     (0)  
-   [14C]O[18O]     1.262e-20   1.264e-20   -19.899   -19.898     0.001     (0)  
-   [14C]O3-2       8.662e-21   6.068e-21   -20.062   -20.217    -0.155     (0)  
-   CaH[14C]O[18O]O+   6.146e-22   5.638e-22   -21.211   -21.249    -0.037     (0)  
-   CaH[14C]O2[18O]+   6.146e-22   5.638e-22   -21.211   -21.249    -0.037     (0)  
-   CaH[14C][18O]O2+   6.146e-22   5.638e-22   -21.211   -21.249    -0.037     (0)  
-   Ca[14C]O2[18O]   1.011e-22   1.012e-22   -21.995   -21.995     0.001     (0)  
-   H[14C]O[18O]2-   5.807e-23   5.312e-23   -22.236   -22.275    -0.039     (0)  
-   H[14C][18O]O[18O]-   5.807e-23   5.312e-23   -22.236   -22.275    -0.039     (0)  
-   H[14C][18O]2O-   5.807e-23   5.312e-23   -22.236   -22.275    -0.039     (0)  
-   [14C]O2[18O]-2   5.185e-23   3.632e-23   -22.285   -22.440    -0.155     (0)  
+   O2              0.000e+00   0.000e+00   -67.406   -67.406     0.001     (0)  
+   O[18O]          0.000e+00   0.000e+00   -69.805   -69.805     0.001     (0)  
+[13C](-4)     1.209e-18
+   [13C]H4         1.209e-18   1.211e-18   -17.918   -17.917     0.001     (0)  
+[13C](4)      6.520e-05
+   H[13C]O3-       5.259e-05   4.811e-05    -4.279    -4.318    -0.039     (0)  
+   [13C]O2         1.104e-05   1.106e-05    -4.957    -4.956     0.001     (0)  
+   CaH[13C]O3+     1.110e-06   1.019e-06    -5.954    -5.992    -0.037     (0)  
+   H[13C]O2[18O]-   1.049e-07   9.599e-08    -6.979    -7.018    -0.039     (0)  
+   H[13C]O[18O]O-   1.049e-07   9.599e-08    -6.979    -7.018    -0.039     (0)  
+   H[13C][18O]O2-   1.049e-07   9.599e-08    -6.979    -7.018    -0.039     (0)  
+   Ca[13C]O3       6.096e-08   6.106e-08    -7.215    -7.214     0.001     (0)  
+   [13C]O[18O]     4.590e-08   4.597e-08    -7.338    -7.337     0.001     (0)  
+   [13C]O3-2       3.127e-08   2.191e-08    -7.505    -7.659    -0.155     (0)  
+   CaH[13C]O2[18O]+   2.216e-09   2.032e-09    -8.655    -8.692    -0.037     (0)  
+   CaH[13C]O[18O]O+   2.216e-09   2.032e-09    -8.655    -8.692    -0.037     (0)  
+   CaH[13C][18O]O2+   2.216e-09   2.032e-09    -8.655    -8.692    -0.037     (0)  
+   Ca[13C]O2[18O]   3.649e-10   3.655e-10    -9.438    -9.437     0.001     (0)  
+   H[13C]O[18O]2-   2.093e-10   1.915e-10    -9.679    -9.718    -0.039     (0)  
+   H[13C][18O]2O-   2.093e-10   1.915e-10    -9.679    -9.718    -0.039     (0)  
+   H[13C][18O]O[18O]-   2.093e-10   1.915e-10    -9.679    -9.718    -0.039     (0)  
+   [13C]O2[18O]-2   1.872e-10   1.311e-10    -9.728    -9.882    -0.155     (0)  
+[14C](-4)     3.295e-31
+   [14C]H4         3.295e-31   3.300e-31   -30.482   -30.481     0.001     (0)  
+[14C](4)      1.790e-17
+   H[14C]O3-       1.446e-17   1.323e-17   -16.840   -16.879    -0.039     (0)  
+   [14C]O2         3.008e-18   3.013e-18   -17.522   -17.521     0.001     (0)  
+   CaH[14C]O3+     3.053e-19   2.800e-19   -18.515   -18.553    -0.037     (0)  
+   H[14C]O2[18O]-   2.884e-20   2.639e-20   -19.540   -19.579    -0.039     (0)  
+   H[14C]O[18O]O-   2.884e-20   2.639e-20   -19.540   -19.579    -0.039     (0)  
+   H[14C][18O]O2-   2.884e-20   2.639e-20   -19.540   -19.579    -0.039     (0)  
+   Ca[14C]O3       1.673e-20   1.676e-20   -19.776   -19.776     0.001     (0)  
+   [14C]O[18O]     1.251e-20   1.253e-20   -19.903   -19.902     0.001     (0)  
+   [14C]O3-2       8.585e-21   6.014e-21   -20.066   -20.221    -0.155     (0)  
+   CaH[14C]O2[18O]+   6.091e-22   5.587e-22   -21.215   -21.253    -0.037     (0)  
+   CaH[14C]O[18O]O+   6.091e-22   5.587e-22   -21.215   -21.253    -0.037     (0)  
+   CaH[14C][18O]O2+   6.091e-22   5.587e-22   -21.215   -21.253    -0.037     (0)  
+   Ca[14C]O2[18O]   1.002e-22   1.003e-22   -21.999   -21.999     0.001     (0)  
+   H[14C]O[18O]2-   5.755e-23   5.265e-23   -22.240   -22.279    -0.039     (0)  
+   H[14C][18O]2O-   5.755e-23   5.265e-23   -22.240   -22.279    -0.039     (0)  
+   H[14C][18O]O[18O]-   5.755e-23   5.265e-23   -22.240   -22.279    -0.039     (0)  
+   [14C]O2[18O]-2   5.138e-23   3.600e-23   -22.289   -22.444    -0.155     (0)  
 [18O](-2)     1.109e-01
    H2[18O]         1.108e-01   1.991e-03    -0.955    -2.701    -1.746     (0)  
-   HCO[18O]O-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
    HCO2[18O]-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
+   HCO[18O]O-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
    HC[18O]O2-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
-   CO[18O]         4.141e-06   4.147e-06    -5.383    -5.382     0.001     (0)  
+   CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
 [18O](0)      0.000e+00
-   O[18O]          0.000e+00   0.000e+00   -69.422   -69.422     0.001     (0)  
-   [18O]2          0.000e+00   0.000e+00   -72.423   -72.423     0.001     (0)  
+   O[18O]          0.000e+00   0.000e+00   -69.805   -69.805     0.001     (0)  
+   [18O]2          0.000e+00   0.000e+00   -72.806   -72.806     0.001     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
-  [13C][18O]2(g)   -8.85    -10.35   -1.50  [13C][18O]2
-  [13C]H4(g)      -15.82    -18.68   -2.86  [13C]H4
-  [13C]O2(g)       -3.49     -4.95   -1.47  [13C]O2
-  [13C]O[18O](g)   -5.87     -7.65   -1.79  [13C]O[18O]
-  [14C][18O]2(g)  -21.41    -22.92   -1.50  [14C][18O]2
-  [14C]H4(g)      -28.38    -31.24   -2.86  [14C]H4
+  [13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
+  [13C]H4(g)      -15.06    -17.92   -2.86  [13C]H4
+  [13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
+  [13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
+  [14C][18O]2(g)  -21.42    -22.92   -1.50  [14C][18O]2
+  [14C]H4(g)      -27.62    -30.48   -2.86  [14C]H4
   [14C]O2(g)      -16.05    -17.52   -1.47  [14C]O2
   [14C]O[18O](g)  -18.43    -20.22   -1.79  [14C]O[18O]
-  [18O]2(g)       -70.13    -72.42   -2.29  [18O]2
+  [18O]2(g)       -70.52    -72.81   -2.29  [18O]2
   C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
   Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
   Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
   Ca[13C]O3(s)     -1.96      6.24    8.20  Ca[13C]O3
-  Ca[13C]O[18O]2(s)  -6.85      0.84    7.69  Ca[13C]O[18O]2
-  Ca[14C][18O]3(s) -22.58    -14.42    8.15  Ca[14C][18O]3
-  Ca[14C]O2[18O](s) -16.72     -9.02    7.70  Ca[14C]O2[18O]
-  Ca[14C]O3(s)    -14.51     -6.32    8.19  Ca[14C]O3
-  Ca[14C]O[18O]2(s) -19.41    -11.72    7.69  Ca[14C]O[18O]2
+  Ca[13C]O[18O]2(s)  -6.86      0.84    7.69  Ca[13C]O[18O]2
+  Ca[14C][18O]3(s) -22.58    -14.43    8.15  Ca[14C][18O]3
+  Ca[14C]O2[18O](s) -16.73     -9.03    7.70  Ca[14C]O2[18O]
+  Ca[14C]O3(s)    -14.52     -6.33    8.19  Ca[14C]O3
+  Ca[14C]O[18O]2(s) -19.42    -11.73    7.69  Ca[14C]O[18O]2
   CaC[18O]3(s)     -8.07      0.09    8.16  CaC[18O]3
   CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
   CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
   Calcite          -0.01     -8.49   -8.48  CaCO3
-  CH4(g)          -13.87    -16.73   -2.86  CH4
+  CH4(g)          -13.10    -15.96   -2.86  CH4
   CO2(g)           -1.53     -3.00   -1.47  CO2
   CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-  H2(g)            -9.53    -12.68   -3.15  H2
+  H2(g)            -9.34    -12.49   -3.15  H2
   H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
   H2O(g)           -1.51     -0.00    1.51  H2O
-  O2(g)           -64.13    -67.02   -2.89  O2
-  O[18O](g)       -66.83    -69.72   -2.89  O[18O]
+  O2(g)           -64.51    -67.41   -2.89  O2
+  O[18O](g)       -67.21    -70.11   -2.89  O[18O]
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -20058,6 +19987,12 @@ Beginning of batch-reaction calculations.
 
 Reaction step 1.
 
+WARNING: Maximum iterations exceeded, 100
+
+WARNING: Numerical method failed with this set of convergence parameters.
+
+WARNING: Trying reduced tolerance 1e-16 ...
+
 Using solution 1.	Solution after simulation 78.
 Using solid solution assemblage 1.	With [14C]
 Using reaction 1.	
@@ -20100,39 +20035,39 @@ Calcite                                     5.00e-04
                           CaCO2[18O](s)     3.03e-06     3.03e-06     6.05e-03
                           CaCO[18O]2(s)     6.21e-09     6.21e-09     1.24e-05
                            CaC[18O]3(s)     4.25e-12     4.25e-12     8.50e-09
-                           Ca[13C]O3(s)     5.53e-06     5.53e-06     1.11e-02
-                      Ca[13C]O2[18O](s)     3.40e-08     3.40e-08     6.81e-05
-                      Ca[13C]O[18O]2(s)     6.98e-11     6.98e-11     1.40e-07
-                       Ca[13C][18O]3(s)     4.78e-14     4.78e-14     9.56e-11
-                           Ca[14C]O3(s)     1.41e-18     1.41e-18     2.82e-15
-                      Ca[14C]O2[18O](s)     8.68e-21     8.68e-21     1.74e-17
-                      Ca[14C]O[18O]2(s)     1.01e-27     1.01e-29     2.02e-24
-                       Ca[14C][18O]3(s)     1.01e-27     1.01e-29     2.02e-24
+                           Ca[13C]O3(s)     5.51e-06     5.51e-06     1.10e-02
+                      Ca[13C]O2[18O](s)     3.39e-08     3.39e-08     6.78e-05
+                      Ca[13C]O[18O]2(s)     6.96e-11     6.96e-11     1.39e-07
+                       Ca[13C][18O]3(s)     4.76e-14     4.76e-14     9.52e-11
+                           Ca[14C]O3(s)     1.40e-18     1.40e-18     2.79e-15
+                      Ca[14C]O2[18O](s)     8.60e-21     8.60e-21     1.72e-17
+                      Ca[14C]O[18O]2(s)     1.77e-23     1.77e-23     3.53e-20
+                       Ca[14C][18O]3(s)     1.21e-26     1.11e-26     2.42e-23
 
 --------------------------------Isotope Ratios---------------------------------
 
             Isotope Ratio	       Ratio	    Input Units
 
-     R(18O)              	 1.99520e-03	        -4.9866  permil    
-     R(13C)              	 1.12063e-02	         2.3305  permil    
-     R(14C)              	 2.84873e-15	        0.24226  pmc       
-     R(18O) H2O(l)       	 1.99520e-03	        -4.9881  permil    
-     R(18O) OH-          	 1.92123e-03	        -41.876  permil    
+     R(18O)              	 1.99520e-03	        -4.9862  permil    
+     R(13C)              	 1.11641e-02	        -1.4391  permil    
+     R(14C)              	 2.82303e-15	        0.24008  pmc       
+     R(18O) H2O(l)       	 1.99520e-03	        -4.9878  permil    
+     R(18O) OH-          	 1.92123e-03	        -41.875  permil    
      R(18O) H3O+         	 2.04133e-03	          18.02  permil    
-     R(13C) CO2(aq)      	 1.11261e-02	        -4.8428  permil    
-     R(14C) CO2(aq)      	 2.80808e-15	         0.2388  pmc       
+     R(13C) CO2(aq)      	 1.10842e-02	        -8.5854  permil    
+     R(14C) CO2(aq)      	 2.78274e-15	        0.23665  pmc       
      R(18O) CO2(aq)      	 2.07916e-03	         36.886  permil    
-     R(18O) HCO3-        	 1.99520e-03	        -4.9881  permil    
-     R(13C) HCO3-        	 1.12229e-02	          3.815  permil    
-     R(14C) HCO3-        	 2.85715e-15	        0.24298  pmc       
-     R(18O) CO3-2        	 1.99520e-03	        -4.9881  permil    
-     R(13C) CO3-2        	 1.12067e-02	         2.3744  permil    
-     R(14C) CO3-2        	 2.84895e-15	        0.24228  pmc       
-     R(13C) CH4(aq)      	 1.11261e-02	        -4.8428  permil    
-     R(14C) CH4(aq)      	 2.80808e-15	         0.2388  pmc       
-     R(18O) Calcite      	 2.05264e-03	         23.658  permil    
-     R(13C) Calcite      	 1.12451e-02	         5.8032  permil    
-     R(14C) Calcite      	 2.86844e-15	        0.24394  pmc       
+     R(18O) HCO3-        	 1.99520e-03	        -4.9878  permil    
+     R(13C) HCO3-        	 1.11806e-02	       0.039814  permil    
+     R(14C) HCO3-        	 2.83137e-15	        0.24079  pmc       
+     R(18O) CO3-2        	 1.99520e-03	        -4.9878  permil    
+     R(13C) CO3-2        	 1.11646e-02	        -1.3953  permil    
+     R(14C) CO3-2        	 2.82325e-15	         0.2401  pmc       
+     R(13C) CH4(aq)      	 1.10842e-02	        -8.5854  permil    
+     R(14C) CH4(aq)      	 2.78274e-15	        0.23665  pmc       
+     R(18O) Calcite      	 2.05264e-03	         23.659  permil    
+     R(13C) Calcite      	 1.12028e-02	         2.0205  permil    
+     R(14C) Calcite      	 2.84260e-15	        0.24174  pmc       
 
 --------------------------------Isotope Alphas---------------------------------
 
@@ -20143,159 +20078,159 @@ Calcite                                     5.00e-04
 Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
 Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
 Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1   -5.8842e-12             0
+Alpha 18O HCO3-/H2O(l)                            1   -5.6621e-12             0
 Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
 Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1   -1.7311e-09             0
+Alpha 18O CO3-2/H2O(l)                            1   -1.5581e-09             0
 Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
 Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
-Alpha 13C CH4(aq)/CO2(aq)                         1   -1.8874e-12             0
-Alpha 14C CH4(aq)/CO2(aq)                         1   -5.9952e-12             0
+Alpha 13C CH4(aq)/CO2(aq)                         1    3.3307e-12             0
+Alpha 14C CH4(aq)/CO2(aq)                         1    7.3275e-12             0
 Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
 Alpha 13C Calcite/CO2(aq)                    1.0107        10.641        10.641
-Alpha 14C Calcite/CO2(aq)                    1.0215        21.269        21.282
+Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 
 -----------------------------Solution composition------------------------------
 
 	Elements           Molality       Moles
 
-	C                 5.840e-03   5.822e-03
+	C                 5.840e-03   5.823e-03
 	Ca                2.451e-03   2.444e-03
-	[13C]             6.544e-05   6.525e-05
-	[14C]             1.664e-17   1.659e-17
+	[13C]             6.520e-05   6.501e-05
+	[14C]             1.649e-17   1.644e-17
 	[18O]             1.109e-01   1.106e-01
 
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.989      Charge balance
-                                       pe  =  -2.214      Adjusted to redox equilibrium
+                                       pe  =  -2.337      Adjusted to redox equilibrium
                         Activity of water  =   0.998
                  Ionic strength (mol/kgw)  =   7.138e-03
                        Mass of water (kg)  =   9.971e-01
                  Total alkalinity (eq/kg)  =   4.902e-03
                        Total CO2 (mol/kg)  =   5.840e-03
-                         Temperature (�C)  =  25.00
-                  Electrical balance (eq)  =   3.451e-13
+                         Temperature (°C)  =  25.00
+                  Electrical balance (eq)  =   3.317e-13
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
-                               Iterations  =  42
+                               Iterations  = 154 (255 overall)
                                   Total H  = 1.110126e+02
                                   Total O  = 5.540996e+01
 
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm�/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
    H3O+            1.111e-07   1.027e-07    -6.954    -6.989    -0.034      0.00
    OH-             1.063e-07   9.713e-08    -6.973    -7.013    -0.039     (0)  
    H2O             5.556e+01   9.980e-01     1.745    -0.001     0.000     18.07
-C(-4)         1.597e-17
-   CH4             1.597e-17   1.600e-17   -16.797   -16.796     0.001     (0)  
+C(-4)         1.533e-16
+   CH4             1.533e-16   1.535e-16   -15.814   -15.814     0.001     (0)  
 C(4)          5.840e-03
    HCO3-           4.703e-03   4.303e-03    -2.328    -2.366    -0.039     (0)  
-   CO2             9.957e-04   9.974e-04    -3.002    -3.001     0.001     (0)  
+   CO2             9.958e-04   9.974e-04    -3.002    -3.001     0.001     (0)  
    CaHCO3+         9.932e-05   9.111e-05    -4.003    -4.040    -0.037     (0)  
    HCO2[18O]-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
    HCO[18O]O-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
    HC[18O]O2-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
    CaCO3           5.460e-06   5.469e-06    -5.263    -5.262     0.001     (0)  
-   CO[18O]         4.141e-06   4.147e-06    -5.383    -5.382     0.001     (0)  
+   CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CO3-2           2.801e-06   1.962e-06    -5.553    -5.707    -0.155     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-   HC[18O]2O-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HCO[18O]2-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
+   HC[18O]2O-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    CO2[18O]-2      1.677e-08   1.175e-08    -7.776    -7.930    -0.155     (0)  
 Ca            2.451e-03
    Ca+2            2.345e-03   1.659e-03    -2.630    -2.780    -0.150     (0)  
    CaHCO3+         9.932e-05   9.111e-05    -4.003    -4.040    -0.037     (0)  
    CaCO3           5.460e-06   5.469e-06    -5.263    -5.262     0.001     (0)  
-   CaH[13C]O3+     1.115e-06   1.022e-06    -5.953    -5.990    -0.037     (0)  
+   CaH[13C]O3+     1.110e-06   1.019e-06    -5.954    -5.992    -0.037     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   Ca[13C]O3       6.119e-08   6.129e-08    -7.213    -7.213     0.001     (0)  
+   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   Ca[13C]O3       6.096e-08   6.106e-08    -7.215    -7.214     0.001     (0)  
    CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-H(0)          4.014e-13
-   H2              2.007e-13   2.010e-13   -12.697   -12.697     0.001     (0)  
+H(0)          7.066e-13
+   H2              3.533e-13   3.539e-13   -12.452   -12.451     0.001     (0)  
 O(0)          0.000e+00
-   O2              0.000e+00   0.000e+00   -66.989   -66.988     0.001     (0)  
-   O[18O]          0.000e+00   0.000e+00   -69.388   -69.387     0.001     (0)  
-[13C](-4)     1.777e-19
-   [13C]H4         1.777e-19   1.780e-19   -18.750   -18.750     0.001     (0)  
-[13C](4)      6.544e-05
-   H[13C]O3-       5.278e-05   4.829e-05    -4.278    -4.316    -0.039     (0)  
-   [13C]O2         1.108e-05   1.110e-05    -4.956    -4.955     0.001     (0)  
-   CaH[13C]O3+     1.115e-06   1.022e-06    -5.953    -5.990    -0.037     (0)  
-   H[13C]O2[18O]-   1.053e-07   9.635e-08    -6.978    -7.016    -0.039     (0)  
-   H[13C]O[18O]O-   1.053e-07   9.635e-08    -6.978    -7.016    -0.039     (0)  
-   H[13C][18O]O2-   1.053e-07   9.635e-08    -6.978    -7.016    -0.039     (0)  
-   Ca[13C]O3       6.119e-08   6.129e-08    -7.213    -7.213     0.001     (0)  
-   [13C]O[18O]     4.607e-08   4.614e-08    -7.337    -7.336     0.001     (0)  
-   [13C]O3-2       3.139e-08   2.199e-08    -7.503    -7.658    -0.155     (0)  
-   CaH[13C][18O]O2+   2.224e-09   2.040e-09    -8.653    -8.690    -0.037     (0)  
-   CaH[13C]O2[18O]+   2.224e-09   2.040e-09    -8.653    -8.690    -0.037     (0)  
-   CaH[13C]O[18O]O+   2.224e-09   2.040e-09    -8.653    -8.690    -0.037     (0)  
-   Ca[13C]O2[18O]   3.663e-10   3.669e-10    -9.436    -9.435     0.001     (0)  
-   H[13C][18O]O[18O]-   2.101e-10   1.922e-10    -9.678    -9.716    -0.039     (0)  
-   H[13C]O[18O]2-   2.101e-10   1.922e-10    -9.678    -9.716    -0.039     (0)  
-   H[13C][18O]2O-   2.101e-10   1.922e-10    -9.678    -9.716    -0.039     (0)  
-   [13C]O2[18O]-2   1.879e-10   1.316e-10    -9.726    -9.881    -0.155     (0)  
-[14C](-4)     4.485e-32
-   [14C]H4         4.485e-32   4.492e-32   -31.348   -31.348     0.001     (0)  
-[14C](4)      1.664e-17
-   H[14C]O3-       1.344e-17   1.229e-17   -16.872   -16.910    -0.039     (0)  
-   [14C]O2         2.796e-18   2.801e-18   -17.553   -17.553     0.001     (0)  
-   CaH[14C]O3+     2.838e-19   2.603e-19   -18.547   -18.585    -0.037     (0)  
-   H[14C][18O]O2-   2.681e-20   2.453e-20   -19.572   -19.610    -0.039     (0)  
-   H[14C]O2[18O]-   2.681e-20   2.453e-20   -19.572   -19.610    -0.039     (0)  
-   H[14C]O[18O]O-   2.681e-20   2.453e-20   -19.572   -19.610    -0.039     (0)  
-   Ca[14C]O3       1.556e-20   1.558e-20   -19.808   -19.807     0.001     (0)  
-   [14C]O[18O]     1.163e-20   1.165e-20   -19.935   -19.934     0.001     (0)  
-   [14C]O3-2       7.980e-21   5.590e-21   -20.098   -20.253    -0.155     (0)  
-   CaH[14C]O[18O]O+   5.662e-22   5.194e-22   -21.247   -21.285    -0.037     (0)  
-   CaH[14C]O2[18O]+   5.662e-22   5.194e-22   -21.247   -21.285    -0.037     (0)  
-   CaH[14C][18O]O2+   5.662e-22   5.194e-22   -21.247   -21.285    -0.037     (0)  
-   Ca[14C]O2[18O]   9.311e-23   9.326e-23   -22.031   -22.030     0.001     (0)  
-   H[14C][18O]O[18O]-   5.349e-23   4.894e-23   -22.272   -22.310    -0.039     (0)  
-   H[14C][18O]2O-   5.349e-23   4.894e-23   -22.272   -22.310    -0.039     (0)  
-   H[14C]O[18O]2-   5.349e-23   4.894e-23   -22.272   -22.310    -0.039     (0)  
-   [14C]O2[18O]-2   4.776e-23   3.346e-23   -22.321   -22.475    -0.155     (0)  
+   O2              0.000e+00   0.000e+00   -67.480   -67.479     0.001     (0)  
+   O[18O]          0.000e+00   0.000e+00   -69.879   -69.878     0.001     (0)  
+[13C](-4)     1.699e-18
+   [13C]H4         1.699e-18   1.702e-18   -17.770   -17.769     0.001     (0)  
+[13C](4)      6.520e-05
+   H[13C]O3-       5.259e-05   4.811e-05    -4.279    -4.318    -0.039     (0)  
+   [13C]O2         1.104e-05   1.106e-05    -4.957    -4.956     0.001     (0)  
+   CaH[13C]O3+     1.110e-06   1.019e-06    -5.954    -5.992    -0.037     (0)  
+   H[13C]O2[18O]-   1.049e-07   9.599e-08    -6.979    -7.018    -0.039     (0)  
+   H[13C]O[18O]O-   1.049e-07   9.599e-08    -6.979    -7.018    -0.039     (0)  
+   H[13C][18O]O2-   1.049e-07   9.599e-08    -6.979    -7.018    -0.039     (0)  
+   Ca[13C]O3       6.096e-08   6.106e-08    -7.215    -7.214     0.001     (0)  
+   [13C]O[18O]     4.590e-08   4.597e-08    -7.338    -7.337     0.001     (0)  
+   [13C]O3-2       3.127e-08   2.191e-08    -7.505    -7.659    -0.155     (0)  
+   CaH[13C]O2[18O]+   2.216e-09   2.032e-09    -8.655    -8.692    -0.037     (0)  
+   CaH[13C]O[18O]O+   2.216e-09   2.032e-09    -8.655    -8.692    -0.037     (0)  
+   CaH[13C][18O]O2+   2.216e-09   2.032e-09    -8.655    -8.692    -0.037     (0)  
+   Ca[13C]O2[18O]   3.649e-10   3.655e-10    -9.438    -9.437     0.001     (0)  
+   H[13C]O[18O]2-   2.093e-10   1.915e-10    -9.679    -9.718    -0.039     (0)  
+   H[13C][18O]2O-   2.093e-10   1.915e-10    -9.679    -9.718    -0.039     (0)  
+   H[13C][18O]O[18O]-   2.093e-10   1.915e-10    -9.679    -9.718    -0.039     (0)  
+   [13C]O2[18O]-2   1.872e-10   1.311e-10    -9.728    -9.882    -0.155     (0)  
+[14C](-4)     4.266e-31
+   [14C]H4         4.266e-31   4.273e-31   -30.370   -30.369     0.001     (0)  
+[14C](4)      1.649e-17
+   H[14C]O3-       1.332e-17   1.218e-17   -16.876   -16.914    -0.039     (0)  
+   [14C]O2         2.771e-18   2.776e-18   -17.557   -17.557     0.001     (0)  
+   CaH[14C]O3+     2.812e-19   2.580e-19   -18.551   -18.588    -0.037     (0)  
+   H[14C]O2[18O]-   2.657e-20   2.431e-20   -19.576   -19.614    -0.039     (0)  
+   H[14C]O[18O]O-   2.657e-20   2.431e-20   -19.576   -19.614    -0.039     (0)  
+   H[14C][18O]O2-   2.657e-20   2.431e-20   -19.576   -19.614    -0.039     (0)  
+   Ca[14C]O3       1.542e-20   1.544e-20   -19.812   -19.811     0.001     (0)  
+   [14C]O[18O]     1.152e-20   1.154e-20   -19.938   -19.938     0.001     (0)  
+   [14C]O3-2       7.908e-21   5.540e-21   -20.102   -20.256    -0.155     (0)  
+   CaH[14C]O2[18O]+   5.611e-22   5.147e-22   -21.251   -21.288    -0.037     (0)  
+   CaH[14C]O[18O]O+   5.611e-22   5.147e-22   -21.251   -21.288    -0.037     (0)  
+   CaH[14C][18O]O2+   5.611e-22   5.147e-22   -21.251   -21.288    -0.037     (0)  
+   Ca[14C]O2[18O]   9.228e-23   9.243e-23   -22.035   -22.034     0.001     (0)  
+   H[14C]O[18O]2-   5.301e-23   4.850e-23   -22.276   -22.314    -0.039     (0)  
+   H[14C][18O]2O-   5.301e-23   4.850e-23   -22.276   -22.314    -0.039     (0)  
+   H[14C][18O]O[18O]-   5.301e-23   4.850e-23   -22.276   -22.314    -0.039     (0)  
+   [14C]O2[18O]-2   4.734e-23   3.316e-23   -22.325   -22.479    -0.155     (0)  
 [18O](-2)     1.109e-01
    H2[18O]         1.108e-01   1.991e-03    -0.955    -2.701    -1.746     (0)  
-   HCO[18O]O-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
    HCO2[18O]-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
+   HCO[18O]O-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
    HC[18O]O2-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
-   CO[18O]         4.141e-06   4.147e-06    -5.383    -5.382     0.001     (0)  
+   CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
 [18O](0)      0.000e+00
-   O[18O]          0.000e+00   0.000e+00   -69.388   -69.387     0.001     (0)  
-   [18O]2          0.000e+00   0.000e+00   -72.389   -72.388     0.001     (0)  
+   O[18O]          0.000e+00   0.000e+00   -69.879   -69.878     0.001     (0)  
+   [18O]2          0.000e+00   0.000e+00   -72.880   -72.879     0.001     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
-  [13C][18O]2(g)   -8.85    -10.35   -1.50  [13C][18O]2
-  [13C]H4(g)      -15.89    -18.75   -2.86  [13C]H4
-  [13C]O2(g)       -3.49     -4.95   -1.47  [13C]O2
-  [13C]O[18O](g)   -5.87     -7.65   -1.79  [13C]O[18O]
-  [14C][18O]2(g)  -21.45    -22.95   -1.50  [14C][18O]2
-  [14C]H4(g)      -28.49    -31.35   -2.86  [14C]H4
-  [14C]O2(g)      -16.08    -17.55   -1.47  [14C]O2
-  [14C]O[18O](g)  -18.47    -20.25   -1.79  [14C]O[18O]
-  [18O]2(g)       -70.10    -72.39   -2.29  [18O]2
+  [13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
+  [13C]H4(g)      -14.91    -17.77   -2.86  [13C]H4
+  [13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
+  [13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
+  [14C][18O]2(g)  -21.45    -22.96   -1.50  [14C][18O]2
+  [14C]H4(g)      -27.51    -30.37   -2.86  [14C]H4
+  [14C]O2(g)      -16.09    -17.56   -1.47  [14C]O2
+  [14C]O[18O](g)  -18.47    -20.26   -1.79  [14C]O[18O]
+  [18O]2(g)       -70.59    -72.88   -2.29  [18O]2
   C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
   Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
   Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
   Ca[13C]O3(s)     -1.96      6.24    8.20  Ca[13C]O3
-  Ca[13C]O[18O]2(s)  -6.85      0.84    7.69  Ca[13C]O[18O]2
-  Ca[14C][18O]3(s) -22.61    -14.46    8.15  Ca[14C][18O]3
+  Ca[13C]O[18O]2(s)  -6.86      0.84    7.69  Ca[13C]O[18O]2
+  Ca[14C][18O]3(s) -22.62    -14.46    8.15  Ca[14C][18O]3
   Ca[14C]O2[18O](s) -16.76     -9.06    7.70  Ca[14C]O2[18O]
   Ca[14C]O3(s)    -14.55     -6.36    8.19  Ca[14C]O3
   Ca[14C]O[18O]2(s) -19.45    -11.76    7.69  Ca[14C]O[18O]2
@@ -20303,14 +20238,14 @@ O(0)          0.000e+00
   CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
   CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
   Calcite          -0.01     -8.49   -8.48  CaCO3
-  CH4(g)          -13.94    -16.80   -2.86  CH4
+  CH4(g)          -12.95    -15.81   -2.86  CH4
   CO2(g)           -1.53     -3.00   -1.47  CO2
   CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-  H2(g)            -9.55    -12.70   -3.15  H2
+  H2(g)            -9.30    -12.45   -3.15  H2
   H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
   H2O(g)           -1.51     -0.00    1.51  H2O
-  O2(g)           -64.10    -66.99   -2.89  O2
-  O[18O](g)       -66.80    -69.69   -2.89  O[18O]
+  O2(g)           -64.59    -67.48   -2.89  O2
+  O[18O](g)       -67.29    -70.18   -2.89  O[18O]
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -20382,39 +20317,39 @@ Calcite                                     5.00e-04
                           CaCO2[18O](s)     3.03e-06     3.03e-06     6.05e-03
                           CaCO[18O]2(s)     6.21e-09     6.21e-09     1.24e-05
                            CaC[18O]3(s)     4.25e-12     4.25e-12     8.50e-09
-                           Ca[13C]O3(s)     5.52e-06     5.52e-06     1.10e-02
-                      Ca[13C]O2[18O](s)     3.40e-08     3.40e-08     6.80e-05
-                      Ca[13C]O[18O]2(s)     6.98e-11     6.98e-11     1.40e-07
-                       Ca[13C][18O]3(s)     4.78e-14     4.78e-14     9.56e-11
-                           Ca[14C]O3(s)     1.30e-18     1.30e-18     2.60e-15
-                      Ca[14C]O2[18O](s)     8.00e-21     8.00e-21     1.60e-17
-                      Ca[14C]O[18O]2(s)     1.64e-23     1.64e-23     3.28e-20
-                       Ca[14C][18O]3(s)     1.01e-27     1.02e-29     2.02e-24
+                           Ca[13C]O3(s)     5.51e-06     5.51e-06     1.10e-02
+                      Ca[13C]O2[18O](s)     3.39e-08     3.39e-08     6.78e-05
+                      Ca[13C]O[18O]2(s)     6.96e-11     6.96e-11     1.39e-07
+                       Ca[13C][18O]3(s)     4.76e-14     4.76e-14     9.52e-11
+                           Ca[14C]O3(s)     1.29e-18     1.29e-18     2.57e-15
+                      Ca[14C]O2[18O](s)     7.92e-21     7.92e-21     1.58e-17
+                      Ca[14C]O[18O]2(s)     1.63e-23     1.63e-23     3.25e-20
+                       Ca[14C][18O]3(s)     1.11e-26     1.01e-26     2.23e-23
 
 --------------------------------Isotope Ratios---------------------------------
 
             Isotope Ratio	       Ratio	    Input Units
 
-     R(18O)              	 1.99520e-03	        -4.9864  permil    
-     R(13C)              	 1.12030e-02	         2.0385  permil    
-     R(14C)              	 2.62432e-15	        0.22318  pmc       
-     R(18O) H2O(l)       	 1.99520e-03	        -4.9879  permil    
+     R(18O)              	 1.99520e-03	        -4.9861  permil    
+     R(13C)              	 1.11642e-02	        -1.4351  permil    
+     R(14C)              	 2.60066e-15	        0.22117  pmc       
+     R(18O) H2O(l)       	 1.99520e-03	        -4.9876  permil    
      R(18O) OH-          	 1.92123e-03	        -41.875  permil    
      R(18O) H3O+         	 2.04133e-03	          18.02  permil    
-     R(13C) CO2(aq)      	 1.11228e-02	        -5.1327  permil    
-     R(14C) CO2(aq)      	 2.58687e-15	        0.21999  pmc       
-     R(18O) CO2(aq)      	 2.07916e-03	         36.886  permil    
-     R(18O) HCO3-        	 1.99520e-03	        -4.9879  permil    
-     R(13C) HCO3-        	 1.12196e-02	         3.5226  permil    
-     R(14C) HCO3-        	 2.63208e-15	        0.22384  pmc       
-     R(18O) CO3-2        	 1.99520e-03	        -4.9879  permil    
-     R(13C) CO3-2        	 1.12035e-02	         2.0824  permil    
-     R(14C) CO3-2        	 2.62453e-15	         0.2232  pmc       
-     R(13C) CH4(aq)      	 1.11228e-02	        -5.1327  permil    
-     R(14C) CH4(aq)      	 2.58687e-15	        0.21999  pmc       
+     R(13C) CO2(aq)      	 1.10843e-02	        -8.5814  permil    
+     R(14C) CO2(aq)      	 2.56354e-15	        0.21801  pmc       
+     R(18O) CO2(aq)      	 2.07916e-03	         36.887  permil    
+     R(18O) HCO3-        	 1.99520e-03	        -4.9876  permil    
+     R(13C) HCO3-        	 1.11807e-02	       0.043839  permil    
+     R(14C) HCO3-        	 2.60834e-15	        0.22182  pmc       
+     R(18O) CO3-2        	 1.99520e-03	        -4.9876  permil    
+     R(13C) CO3-2        	 1.11646e-02	        -1.3913  permil    
+     R(14C) CO3-2        	 2.60086e-15	        0.22118  pmc       
+     R(13C) CH4(aq)      	 1.10843e-02	        -8.5814  permil    
+     R(14C) CH4(aq)      	 2.56354e-15	        0.21801  pmc       
      R(18O) Calcite      	 2.05264e-03	         23.659  permil    
-     R(13C) Calcite      	 1.12418e-02	         5.5102  permil    
-     R(14C) Calcite      	 2.64251e-15	        0.22472  pmc       
+     R(13C) Calcite      	 1.12028e-02	         2.0246  permil    
+     R(14C) Calcite      	 2.61868e-15	         0.2227  pmc       
 
 --------------------------------Isotope Alphas---------------------------------
 
@@ -20428,11 +20363,11 @@ Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
 Alpha 18O HCO3-/H2O(l)                            1   -2.9976e-12             0
 Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
 Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1   -1.6167e-09             0
+Alpha 18O CO3-2/H2O(l)                            1   -1.7081e-09             0
 Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
 Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
-Alpha 13C CH4(aq)/CO2(aq)                         1   -6.2172e-12             0
-Alpha 14C CH4(aq)/CO2(aq)                         1    5.7732e-12             0
+Alpha 13C CH4(aq)/CO2(aq)                         1   -1.1546e-11             0
+Alpha 14C CH4(aq)/CO2(aq)                         1   -9.2149e-12             0
 Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
 Alpha 13C Calcite/CO2(aq)                    1.0107        10.641        10.641
 Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
@@ -20443,156 +20378,156 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 
 	C                 5.840e-03   5.823e-03
 	Ca                2.451e-03   2.444e-03
-	[13C]             6.542e-05   6.523e-05
-	[14C]             1.532e-17   1.528e-17
+	[13C]             6.520e-05   6.501e-05
+	[14C]             1.519e-17   1.514e-17
 	[18O]             1.109e-01   1.106e-01
 
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.989      Charge balance
-                                       pe  =  -2.229      Adjusted to redox equilibrium
+                                       pe  =  -2.340      Adjusted to redox equilibrium
                         Activity of water  =   0.998
                  Ionic strength (mol/kgw)  =   7.138e-03
                        Mass of water (kg)  =   9.971e-01
                  Total alkalinity (eq/kg)  =   4.902e-03
                        Total CO2 (mol/kg)  =   5.840e-03
-                         Temperature (�C)  =  25.00
-                  Electrical balance (eq)  =   3.451e-13
+                         Temperature (°C)  =  25.00
+                  Electrical balance (eq)  =   3.317e-13
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
-                               Iterations  =  37 (138 overall)
+                               Iterations  =  54 (155 overall)
                                   Total H  = 1.110126e+02
                                   Total O  = 5.540996e+01
 
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm�/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
    H3O+            1.111e-07   1.027e-07    -6.954    -6.989    -0.034      0.00
    OH-             1.063e-07   9.713e-08    -6.973    -7.013    -0.039     (0)  
    H2O             5.556e+01   9.980e-01     1.745    -0.001     0.000     18.07
-C(-4)         2.096e-17
-   CH4             2.096e-17   2.100e-17   -16.679   -16.678     0.001     (0)  
+C(-4)         1.629e-16
+   CH4             1.629e-16   1.631e-16   -15.788   -15.787     0.001     (0)  
 C(4)          5.840e-03
    HCO3-           4.703e-03   4.303e-03    -2.328    -2.366    -0.039     (0)  
-   CO2             9.957e-04   9.974e-04    -3.002    -3.001     0.001     (0)  
+   CO2             9.958e-04   9.974e-04    -3.002    -3.001     0.001     (0)  
    CaHCO3+         9.932e-05   9.111e-05    -4.003    -4.040    -0.037     (0)  
+   HCO2[18O]-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
    HCO[18O]O-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
    HC[18O]O2-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
-   HCO2[18O]-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
    CaCO3           5.460e-06   5.469e-06    -5.263    -5.262     0.001     (0)  
-   CO[18O]         4.141e-06   4.147e-06    -5.383    -5.382     0.001     (0)  
+   CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CO3-2           2.801e-06   1.962e-06    -5.553    -5.707    -0.155     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-   HC[18O]2O-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HCO[18O]2-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
+   HC[18O]2O-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    CO2[18O]-2      1.677e-08   1.175e-08    -7.776    -7.930    -0.155     (0)  
 Ca            2.451e-03
    Ca+2            2.345e-03   1.659e-03    -2.630    -2.780    -0.150     (0)  
    CaHCO3+         9.932e-05   9.111e-05    -4.003    -4.040    -0.037     (0)  
    CaCO3           5.460e-06   5.469e-06    -5.263    -5.262     0.001     (0)  
-   CaH[13C]O3+     1.114e-06   1.022e-06    -5.953    -5.990    -0.037     (0)  
+   CaH[13C]O3+     1.110e-06   1.019e-06    -5.954    -5.992    -0.037     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   Ca[13C]O3       6.117e-08   6.127e-08    -7.213    -7.213     0.001     (0)  
+   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   Ca[13C]O3       6.096e-08   6.106e-08    -7.215    -7.214     0.001     (0)  
    CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-H(0)          4.297e-13
-   H2              2.148e-13   2.152e-13   -12.668   -12.667     0.001     (0)  
+H(0)          7.173e-13
+   H2              3.587e-13   3.593e-13   -12.445   -12.445     0.001     (0)  
 O(0)          0.000e+00
-   O2              0.000e+00   0.000e+00   -67.048   -67.047     0.001     (0)  
-   O[18O]          0.000e+00   0.000e+00   -69.447   -69.446     0.001     (0)  
-[13C](-4)     2.332e-19
-   [13C]H4         2.332e-19   2.335e-19   -18.632   -18.632     0.001     (0)  
-[13C](4)      6.542e-05
-   H[13C]O3-       5.277e-05   4.828e-05    -4.278    -4.316    -0.039     (0)  
-   [13C]O2         1.108e-05   1.109e-05    -4.956    -4.955     0.001     (0)  
-   CaH[13C]O3+     1.114e-06   1.022e-06    -5.953    -5.990    -0.037     (0)  
-   H[13C]O[18O]O-   1.053e-07   9.632e-08    -6.978    -7.016    -0.039     (0)  
-   H[13C][18O]O2-   1.053e-07   9.632e-08    -6.978    -7.016    -0.039     (0)  
-   H[13C]O2[18O]-   1.053e-07   9.632e-08    -6.978    -7.016    -0.039     (0)  
-   Ca[13C]O3       6.117e-08   6.127e-08    -7.213    -7.213     0.001     (0)  
-   [13C]O[18O]     4.606e-08   4.613e-08    -7.337    -7.336     0.001     (0)  
-   [13C]O3-2       3.138e-08   2.198e-08    -7.503    -7.658    -0.155     (0)  
-   CaH[13C]O2[18O]+   2.223e-09   2.039e-09    -8.653    -8.690    -0.037     (0)  
-   CaH[13C]O[18O]O+   2.223e-09   2.039e-09    -8.653    -8.690    -0.037     (0)  
-   CaH[13C][18O]O2+   2.223e-09   2.039e-09    -8.653    -8.690    -0.037     (0)  
-   Ca[13C]O2[18O]   3.662e-10   3.668e-10    -9.436    -9.436     0.001     (0)  
-   H[13C][18O]O[18O]-   2.101e-10   1.922e-10    -9.678    -9.716    -0.039     (0)  
-   H[13C]O[18O]2-   2.101e-10   1.922e-10    -9.678    -9.716    -0.039     (0)  
-   H[13C][18O]2O-   2.101e-10   1.922e-10    -9.678    -9.716    -0.039     (0)  
-   [13C]O2[18O]-2   1.878e-10   1.316e-10    -9.726    -9.881    -0.155     (0)  
-[14C](-4)     5.423e-32
-   [14C]H4         5.423e-32   5.431e-32   -31.266   -31.265     0.001     (0)  
-[14C](4)      1.532e-17
-   H[14C]O3-       1.238e-17   1.133e-17   -16.907   -16.946    -0.039     (0)  
-   [14C]O2         2.576e-18   2.580e-18   -17.589   -17.588     0.001     (0)  
-   CaH[14C]O3+     2.614e-19   2.398e-19   -18.583   -18.620    -0.037     (0)  
-   H[14C][18O]O2-   2.470e-20   2.260e-20   -19.607   -19.646    -0.039     (0)  
-   H[14C]O2[18O]-   2.470e-20   2.260e-20   -19.607   -19.646    -0.039     (0)  
-   H[14C]O[18O]O-   2.470e-20   2.260e-20   -19.607   -19.646    -0.039     (0)  
-   Ca[14C]O3       1.433e-20   1.435e-20   -19.844   -19.843     0.001     (0)  
-   [14C]O[18O]     1.071e-20   1.073e-20   -19.970   -19.969     0.001     (0)  
-   [14C]O3-2       7.351e-21   5.150e-21   -20.134   -20.288    -0.155     (0)  
-   CaH[14C]O[18O]O+   5.216e-22   4.784e-22   -21.283   -21.320    -0.037     (0)  
-   CaH[14C]O2[18O]+   5.216e-22   4.784e-22   -21.283   -21.320    -0.037     (0)  
-   CaH[14C][18O]O2+   5.216e-22   4.784e-22   -21.283   -21.320    -0.037     (0)  
-   Ca[14C]O2[18O]   8.578e-23   8.592e-23   -22.067   -22.066     0.001     (0)  
-   H[14C][18O]2O-   4.928e-23   4.508e-23   -22.307   -22.346    -0.039     (0)  
-   H[14C]O[18O]2-   4.928e-23   4.508e-23   -22.307   -22.346    -0.039     (0)  
-   H[14C][18O]O[18O]-   4.928e-23   4.508e-23   -22.307   -22.346    -0.039     (0)  
-   [14C]O2[18O]-2   4.400e-23   3.083e-23   -22.357   -22.511    -0.155     (0)  
+   O2              0.000e+00   0.000e+00   -67.493   -67.493     0.001     (0)  
+   O[18O]          0.000e+00   0.000e+00   -69.892   -69.892     0.001     (0)  
+[13C](-4)     1.805e-18
+   [13C]H4         1.805e-18   1.808e-18   -17.743   -17.743     0.001     (0)  
+[13C](4)      6.520e-05
+   H[13C]O3-       5.259e-05   4.811e-05    -4.279    -4.318    -0.039     (0)  
+   [13C]O2         1.104e-05   1.106e-05    -4.957    -4.956     0.001     (0)  
+   CaH[13C]O3+     1.110e-06   1.019e-06    -5.954    -5.992    -0.037     (0)  
+   H[13C]O2[18O]-   1.049e-07   9.599e-08    -6.979    -7.018    -0.039     (0)  
+   H[13C]O[18O]O-   1.049e-07   9.599e-08    -6.979    -7.018    -0.039     (0)  
+   H[13C][18O]O2-   1.049e-07   9.599e-08    -6.979    -7.018    -0.039     (0)  
+   Ca[13C]O3       6.096e-08   6.106e-08    -7.215    -7.214     0.001     (0)  
+   [13C]O[18O]     4.590e-08   4.597e-08    -7.338    -7.337     0.001     (0)  
+   [13C]O3-2       3.127e-08   2.191e-08    -7.505    -7.659    -0.155     (0)  
+   CaH[13C]O2[18O]+   2.216e-09   2.032e-09    -8.655    -8.692    -0.037     (0)  
+   CaH[13C]O[18O]O+   2.216e-09   2.032e-09    -8.655    -8.692    -0.037     (0)  
+   CaH[13C][18O]O2+   2.216e-09   2.032e-09    -8.655    -8.692    -0.037     (0)  
+   Ca[13C]O2[18O]   3.649e-10   3.655e-10    -9.438    -9.437     0.001     (0)  
+   H[13C]O[18O]2-   2.093e-10   1.915e-10    -9.679    -9.718    -0.039     (0)  
+   H[13C][18O]2O-   2.093e-10   1.915e-10    -9.679    -9.718    -0.039     (0)  
+   H[13C][18O]O[18O]-   2.093e-10   1.915e-10    -9.679    -9.718    -0.039     (0)  
+   [13C]O2[18O]-2   1.872e-10   1.311e-10    -9.728    -9.882    -0.155     (0)  
+[14C](-4)     4.175e-31
+   [14C]H4         4.175e-31   4.182e-31   -30.379   -30.379     0.001     (0)  
+[14C](4)      1.519e-17
+   H[14C]O3-       1.227e-17   1.122e-17   -16.911   -16.950    -0.039     (0)  
+   [14C]O2         2.553e-18   2.557e-18   -17.593   -17.592     0.001     (0)  
+   CaH[14C]O3+     2.591e-19   2.376e-19   -18.587   -18.624    -0.037     (0)  
+   H[14C]O2[18O]-   2.448e-20   2.239e-20   -19.611   -19.650    -0.039     (0)  
+   H[14C]O[18O]O-   2.448e-20   2.239e-20   -19.611   -19.650    -0.039     (0)  
+   H[14C][18O]O2-   2.448e-20   2.239e-20   -19.611   -19.650    -0.039     (0)  
+   Ca[14C]O3       1.420e-20   1.423e-20   -19.848   -19.847     0.001     (0)  
+   [14C]O[18O]     1.062e-20   1.063e-20   -19.974   -19.973     0.001     (0)  
+   [14C]O3-2       7.285e-21   5.104e-21   -20.138   -20.292    -0.155     (0)  
+   CaH[14C]O2[18O]+   5.169e-22   4.742e-22   -21.287   -21.324    -0.037     (0)  
+   CaH[14C]O[18O]O+   5.169e-22   4.742e-22   -21.287   -21.324    -0.037     (0)  
+   CaH[14C][18O]O2+   5.169e-22   4.742e-22   -21.287   -21.324    -0.037     (0)  
+   Ca[14C]O2[18O]   8.501e-23   8.515e-23   -22.071   -22.070     0.001     (0)  
+   H[14C]O[18O]2-   4.884e-23   4.468e-23   -22.311   -22.350    -0.039     (0)  
+   H[14C][18O]2O-   4.884e-23   4.468e-23   -22.311   -22.350    -0.039     (0)  
+   H[14C][18O]O[18O]-   4.884e-23   4.468e-23   -22.311   -22.350    -0.039     (0)  
+   [14C]O2[18O]-2   4.361e-23   3.055e-23   -22.360   -22.515    -0.155     (0)  
 [18O](-2)     1.109e-01
    H2[18O]         1.108e-01   1.991e-03    -0.955    -2.701    -1.746     (0)  
-   HCO[18O]O-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
    HCO2[18O]-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
+   HCO[18O]O-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
    HC[18O]O2-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
-   CO[18O]         4.141e-06   4.147e-06    -5.383    -5.382     0.001     (0)  
+   CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
 [18O](0)      0.000e+00
-   O[18O]          0.000e+00   0.000e+00   -69.447   -69.446     0.001     (0)  
-   [18O]2          0.000e+00   0.000e+00   -72.448   -72.447     0.001     (0)  
+   O[18O]          0.000e+00   0.000e+00   -69.892   -69.892     0.001     (0)  
+   [18O]2          0.000e+00   0.000e+00   -72.893   -72.893     0.001     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
-  [13C][18O]2(g)   -8.85    -10.35   -1.50  [13C][18O]2
-  [13C]H4(g)      -15.77    -18.63   -2.86  [13C]H4
-  [13C]O2(g)       -3.49     -4.95   -1.47  [13C]O2
-  [13C]O[18O](g)   -5.87     -7.65   -1.79  [13C]O[18O]
-  [14C][18O]2(g)  -21.48    -22.99   -1.50  [14C][18O]2
-  [14C]H4(g)      -28.41    -31.27   -2.86  [14C]H4
+  [13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
+  [13C]H4(g)      -14.88    -17.74   -2.86  [13C]H4
+  [13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
+  [13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
+  [14C][18O]2(g)  -21.49    -22.99   -1.50  [14C][18O]2
+  [14C]H4(g)      -27.52    -30.38   -2.86  [14C]H4
   [14C]O2(g)      -16.12    -17.59   -1.47  [14C]O2
-  [14C]O[18O](g)  -18.50    -20.29   -1.79  [14C]O[18O]
-  [18O]2(g)       -70.16    -72.45   -2.29  [18O]2
+  [14C]O[18O](g)  -18.51    -20.29   -1.79  [14C]O[18O]
+  [18O]2(g)       -70.60    -72.89   -2.29  [18O]2
   C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
   Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
   Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
   Ca[13C]O3(s)     -1.96      6.24    8.20  Ca[13C]O3
-  Ca[13C]O[18O]2(s)  -6.85      0.84    7.69  Ca[13C]O[18O]2
-  Ca[14C][18O]3(s) -22.65    -14.49    8.15  Ca[14C][18O]3
-  Ca[14C]O2[18O](s) -16.80     -9.09    7.70  Ca[14C]O2[18O]
-  Ca[14C]O3(s)    -14.59     -6.39    8.19  Ca[14C]O3
-  Ca[14C]O[18O]2(s) -19.48    -11.79    7.69  Ca[14C]O[18O]2
+  Ca[13C]O[18O]2(s)  -6.86      0.84    7.69  Ca[13C]O[18O]2
+  Ca[14C][18O]3(s) -22.65    -14.50    8.15  Ca[14C][18O]3
+  Ca[14C]O2[18O](s) -16.80     -9.10    7.70  Ca[14C]O2[18O]
+  Ca[14C]O3(s)    -14.59     -6.40    8.19  Ca[14C]O3
+  Ca[14C]O[18O]2(s) -19.49    -11.80    7.69  Ca[14C]O[18O]2
   CaC[18O]3(s)     -8.07      0.09    8.16  CaC[18O]3
   CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
   CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
   Calcite          -0.01     -8.49   -8.48  CaCO3
-  CH4(g)          -13.82    -16.68   -2.86  CH4
+  CH4(g)          -12.93    -15.79   -2.86  CH4
   CO2(g)           -1.53     -3.00   -1.47  CO2
   CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-  H2(g)            -9.52    -12.67   -3.15  H2
+  H2(g)            -9.29    -12.44   -3.15  H2
   H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
   H2O(g)           -1.51     -0.00    1.51  H2O
-  O2(g)           -64.16    -67.05   -2.89  O2
-  O[18O](g)       -66.86    -69.75   -2.89  O[18O]
+  O2(g)           -64.60    -67.49   -2.89  O2
+  O[18O](g)       -67.30    -70.19   -2.89  O[18O]
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -20616,6 +20551,12 @@ Beginning of batch-reaction calculations.
 
 Reaction step 1.
 
+WARNING: Maximum iterations exceeded, 100
+
+WARNING: Numerical method failed with this set of convergence parameters.
+
+WARNING: Trying reduced tolerance 1e-16 ...
+
 Using solution 1.	Solution after simulation 80.
 Using solid solution assemblage 1.	With [14C]
 Using reaction 1.	
@@ -20658,39 +20599,39 @@ Calcite                                     5.00e-04
                           CaCO2[18O](s)     3.03e-06     3.03e-06     6.05e-03
                           CaCO[18O]2(s)     6.21e-09     6.21e-09     1.24e-05
                            CaC[18O]3(s)     4.25e-12     4.25e-12     8.50e-09
-                           Ca[13C]O3(s)     5.52e-06     5.52e-06     1.10e-02
-                      Ca[13C]O2[18O](s)     3.40e-08     3.40e-08     6.80e-05
-                      Ca[13C]O[18O]2(s)     6.98e-11     6.98e-11     1.40e-07
-                       Ca[13C][18O]3(s)     4.78e-14     4.78e-14     9.55e-11
-                           Ca[14C]O3(s)     1.20e-18     1.20e-18     2.39e-15
-                      Ca[14C]O2[18O](s)     7.37e-21     7.37e-21     1.47e-17
-                      Ca[14C]O[18O]2(s)     1.51e-23     1.51e-23     3.02e-20
-                       Ca[14C][18O]3(s)     1.01e-27     1.01e-29     2.02e-24
+                           Ca[13C]O3(s)     5.51e-06     5.51e-06     1.10e-02
+                      Ca[13C]O2[18O](s)     3.39e-08     3.39e-08     6.78e-05
+                      Ca[13C]O[18O]2(s)     6.96e-11     6.96e-11     1.39e-07
+                       Ca[13C][18O]3(s)     4.76e-14     4.76e-14     9.52e-11
+                           Ca[14C]O3(s)     1.19e-18     1.19e-18     2.37e-15
+                      Ca[14C]O2[18O](s)     7.30e-21     7.30e-21     1.46e-17
+                      Ca[14C]O[18O]2(s)     1.50e-23     1.50e-23     3.00e-20
+                       Ca[14C][18O]3(s)     1.03e-26     9.25e-27     2.05e-23
 
 --------------------------------Isotope Ratios---------------------------------
 
             Isotope Ratio	       Ratio	    Input Units
 
-     R(18O)              	 1.99520e-03	        -4.9863  permil    
-     R(13C)              	 1.12000e-02	         1.7694  permil    
-     R(14C)              	 2.41759e-15	         0.2056  pmc       
-     R(18O) H2O(l)       	 1.99520e-03	        -4.9878  permil    
+     R(18O)              	 1.99520e-03	         -4.986  permil    
+     R(13C)              	 1.11642e-02	        -1.4314  permil    
+     R(14C)              	 2.39580e-15	        0.20374  pmc       
+     R(18O) H2O(l)       	 1.99520e-03	        -4.9875  permil    
      R(18O) OH-          	 1.92123e-03	        -41.875  permil    
      R(18O) H3O+         	 2.04133e-03	          18.02  permil    
-     R(13C) CO2(aq)      	 1.11198e-02	        -5.3998  permil    
-     R(14C) CO2(aq)      	 2.38309e-15	        0.20266  pmc       
-     R(18O) CO2(aq)      	 2.07916e-03	         36.886  permil    
-     R(18O) HCO3-        	 1.99520e-03	        -4.9878  permil    
-     R(13C) HCO3-        	 1.12166e-02	         3.2531  permil    
-     R(14C) HCO3-        	 2.42473e-15	         0.2062  pmc       
-     R(18O) CO3-2        	 1.99520e-03	        -4.9878  permil    
-     R(13C) CO3-2        	 1.12005e-02	         1.8133  permil    
-     R(14C) CO3-2        	 2.41778e-15	        0.20561  pmc       
-     R(13C) CH4(aq)      	 1.11198e-02	        -5.3998  permil    
-     R(14C) CH4(aq)      	 2.38309e-15	        0.20266  pmc       
+     R(13C) CO2(aq)      	 1.10843e-02	        -8.5777  permil    
+     R(14C) CO2(aq)      	 2.36160e-15	        0.20084  pmc       
+     R(18O) CO2(aq)      	 2.07917e-03	         36.887  permil    
+     R(18O) HCO3-        	 1.99520e-03	        -4.9875  permil    
+     R(13C) HCO3-        	 1.11807e-02	       0.047547  permil    
+     R(14C) HCO3-        	 2.40287e-15	        0.20435  pmc       
+     R(18O) CO3-2        	 1.99520e-03	        -4.9875  permil    
+     R(13C) CO3-2        	 1.11647e-02	        -1.3876  permil    
+     R(14C) CO3-2        	 2.39598e-15	        0.20376  pmc       
+     R(13C) CH4(aq)      	 1.10843e-02	        -8.5777  permil    
+     R(14C) CH4(aq)      	 2.36160e-15	        0.20084  pmc       
      R(18O) Calcite      	 2.05264e-03	         23.659  permil    
-     R(13C) Calcite      	 1.12388e-02	         5.2402  permil    
-     R(14C) Calcite      	 2.43435e-15	        0.20702  pmc       
+     R(13C) Calcite      	 1.12029e-02	         2.0283  permil    
+     R(14C) Calcite      	 2.41240e-15	        0.20516  pmc       
 
 --------------------------------Isotope Alphas---------------------------------
 
@@ -20701,14 +20642,14 @@ Calcite                                     5.00e-04
 Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
 Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
 Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1   -2.2204e-12             0
+Alpha 18O HCO3-/H2O(l)                            1   -3.4417e-12             0
 Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
 Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1   -1.6346e-09             0
+Alpha 18O CO3-2/H2O(l)                            1   -1.6467e-09             0
 Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
 Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
-Alpha 13C CH4(aq)/CO2(aq)                         1   -6.2172e-12             0
-Alpha 14C CH4(aq)/CO2(aq)                         1   -8.3267e-12             0
+Alpha 13C CH4(aq)/CO2(aq)                         1    6.4393e-12             0
+Alpha 14C CH4(aq)/CO2(aq)                         1    2.2204e-13             0
 Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
 Alpha 13C Calcite/CO2(aq)                    1.0107        10.641        10.641
 Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
@@ -20719,156 +20660,156 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 
 	C                 5.840e-03   5.823e-03
 	Ca                2.451e-03   2.444e-03
-	[13C]             6.540e-05   6.521e-05
-	[14C]             1.412e-17   1.408e-17
+	[13C]             6.520e-05   6.501e-05
+	[14C]             1.399e-17   1.395e-17
 	[18O]             1.109e-01   1.106e-01
 
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.989      Charge balance
-                                       pe  =  -2.224      Adjusted to redox equilibrium
+                                       pe  =  -2.340      Adjusted to redox equilibrium
                         Activity of water  =   0.998
                  Ionic strength (mol/kgw)  =   7.138e-03
                        Mass of water (kg)  =   9.971e-01
                  Total alkalinity (eq/kg)  =   4.902e-03
                        Total CO2 (mol/kg)  =   5.840e-03
-                         Temperature (�C)  =  25.00
-                  Electrical balance (eq)  =   3.451e-13
+                         Temperature (°C)  =  25.00
+                  Electrical balance (eq)  =   3.317e-13
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
-                               Iterations  =  28
+                               Iterations  =  78 (179 overall)
                                   Total H  = 1.110126e+02
                                   Total O  = 5.540996e+01
 
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm�/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
    H3O+            1.111e-07   1.027e-07    -6.954    -6.989    -0.034      0.00
    OH-             1.063e-07   9.713e-08    -6.973    -7.013    -0.039     (0)  
    H2O             5.556e+01   9.980e-01     1.745    -0.001     0.000     18.07
-C(-4)         1.904e-17
-   CH4             1.904e-17   1.907e-17   -16.720   -16.720     0.001     (0)  
+C(-4)         1.621e-16
+   CH4             1.621e-16   1.624e-16   -15.790   -15.789     0.001     (0)  
 C(4)          5.840e-03
    HCO3-           4.703e-03   4.303e-03    -2.328    -2.366    -0.039     (0)  
-   CO2             9.957e-04   9.974e-04    -3.002    -3.001     0.001     (0)  
+   CO2             9.958e-04   9.974e-04    -3.002    -3.001     0.001     (0)  
    CaHCO3+         9.932e-05   9.111e-05    -4.003    -4.040    -0.037     (0)  
-   HC[18O]O2-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
    HCO2[18O]-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
    HCO[18O]O-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
+   HC[18O]O2-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
    CaCO3           5.460e-06   5.469e-06    -5.263    -5.262     0.001     (0)  
-   CO[18O]         4.141e-06   4.147e-06    -5.383    -5.382     0.001     (0)  
+   CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CO3-2           2.801e-06   1.962e-06    -5.553    -5.707    -0.155     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-   HC[18O]2O-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HCO[18O]2-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
+   HC[18O]2O-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    CO2[18O]-2      1.677e-08   1.175e-08    -7.776    -7.930    -0.155     (0)  
 Ca            2.451e-03
    Ca+2            2.345e-03   1.659e-03    -2.630    -2.780    -0.150     (0)  
    CaHCO3+         9.932e-05   9.111e-05    -4.003    -4.040    -0.037     (0)  
    CaCO3           5.460e-06   5.469e-06    -5.263    -5.262     0.001     (0)  
-   CaH[13C]O3+     1.114e-06   1.022e-06    -5.953    -5.991    -0.037     (0)  
+   CaH[13C]O3+     1.110e-06   1.019e-06    -5.954    -5.992    -0.037     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   Ca[13C]O3       6.116e-08   6.126e-08    -7.214    -7.213     0.001     (0)  
+   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   Ca[13C]O3       6.096e-08   6.106e-08    -7.215    -7.214     0.001     (0)  
    CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-H(0)          4.194e-13
-   H2              2.097e-13   2.101e-13   -12.678   -12.678     0.001     (0)  
+H(0)          7.165e-13
+   H2              3.583e-13   3.588e-13   -12.446   -12.445     0.001     (0)  
 O(0)          0.000e+00
-   O2              0.000e+00   0.000e+00   -67.027   -67.026     0.001     (0)  
-   O[18O]          0.000e+00   0.000e+00   -69.426   -69.425     0.001     (0)  
-[13C](-4)     2.117e-19
-   [13C]H4         2.117e-19   2.121e-19   -18.674   -18.674     0.001     (0)  
-[13C](4)      6.540e-05
-   H[13C]O3-       5.275e-05   4.826e-05    -4.278    -4.316    -0.039     (0)  
-   [13C]O2         1.107e-05   1.109e-05    -4.956    -4.955     0.001     (0)  
-   CaH[13C]O3+     1.114e-06   1.022e-06    -5.953    -5.991    -0.037     (0)  
-   H[13C][18O]O2-   1.053e-07   9.629e-08    -6.978    -7.016    -0.039     (0)  
-   H[13C]O2[18O]-   1.053e-07   9.629e-08    -6.978    -7.016    -0.039     (0)  
-   H[13C]O[18O]O-   1.053e-07   9.629e-08    -6.978    -7.016    -0.039     (0)  
-   Ca[13C]O3       6.116e-08   6.126e-08    -7.214    -7.213     0.001     (0)  
-   [13C]O[18O]     4.604e-08   4.612e-08    -7.337    -7.336     0.001     (0)  
-   [13C]O3-2       3.137e-08   2.198e-08    -7.503    -7.658    -0.155     (0)  
-   CaH[13C]O[18O]O+   2.223e-09   2.039e-09    -8.653    -8.691    -0.037     (0)  
-   CaH[13C][18O]O2+   2.223e-09   2.039e-09    -8.653    -8.691    -0.037     (0)  
-   CaH[13C]O2[18O]+   2.223e-09   2.039e-09    -8.653    -8.691    -0.037     (0)  
-   Ca[13C]O2[18O]   3.661e-10   3.667e-10    -9.436    -9.436     0.001     (0)  
-   H[13C][18O]O[18O]-   2.100e-10   1.921e-10    -9.678    -9.716    -0.039     (0)  
-   H[13C]O[18O]2-   2.100e-10   1.921e-10    -9.678    -9.716    -0.039     (0)  
-   H[13C][18O]2O-   2.100e-10   1.921e-10    -9.678    -9.716    -0.039     (0)  
-   [13C]O2[18O]-2   1.878e-10   1.316e-10    -9.726    -9.881    -0.155     (0)  
-[14C](-4)     4.537e-32
-   [14C]H4         4.537e-32   4.545e-32   -31.343   -31.342     0.001     (0)  
-[14C](4)      1.412e-17
-   H[14C]O3-       1.140e-17   1.043e-17   -16.943   -16.982    -0.039     (0)  
-   [14C]O2         2.373e-18   2.377e-18   -17.625   -17.624     0.001     (0)  
-   CaH[14C]O3+     2.408e-19   2.209e-19   -18.618   -18.656    -0.037     (0)  
-   H[14C][18O]O2-   2.275e-20   2.082e-20   -19.643   -19.682    -0.039     (0)  
-   H[14C]O2[18O]-   2.275e-20   2.082e-20   -19.643   -19.682    -0.039     (0)  
-   H[14C]O[18O]O-   2.275e-20   2.082e-20   -19.643   -19.682    -0.039     (0)  
-   Ca[14C]O3       1.320e-20   1.322e-20   -19.879   -19.879     0.001     (0)  
-   [14C]O[18O]     9.868e-21   9.884e-21   -20.006   -20.005     0.001     (0)  
-   [14C]O3-2       6.772e-21   4.744e-21   -20.169   -20.324    -0.155     (0)  
-   CaH[14C]O[18O]O+   4.805e-22   4.408e-22   -21.318   -21.356    -0.037     (0)  
-   CaH[14C]O2[18O]+   4.805e-22   4.408e-22   -21.318   -21.356    -0.037     (0)  
-   CaH[14C][18O]O2+   4.805e-22   4.408e-22   -21.318   -21.356    -0.037     (0)  
-   Ca[14C]O2[18O]   7.902e-23   7.915e-23   -22.102   -22.102     0.001     (0)  
-   H[14C]O[18O]2-   4.540e-23   4.153e-23   -22.343   -22.382    -0.039     (0)  
-   H[14C][18O]O[18O]-   4.540e-23   4.153e-23   -22.343   -22.382    -0.039     (0)  
-   H[14C][18O]2O-   4.540e-23   4.153e-23   -22.343   -22.382    -0.039     (0)  
-   [14C]O2[18O]-2   4.054e-23   2.840e-23   -22.392   -22.547    -0.155     (0)  
+   O2              0.000e+00   0.000e+00   -67.492   -67.492     0.001     (0)  
+   O[18O]          0.000e+00   0.000e+00   -69.891   -69.891     0.001     (0)  
+[13C](-4)     1.797e-18
+   [13C]H4         1.797e-18   1.800e-18   -17.745   -17.745     0.001     (0)  
+[13C](4)      6.520e-05
+   H[13C]O3-       5.259e-05   4.811e-05    -4.279    -4.318    -0.039     (0)  
+   [13C]O2         1.104e-05   1.106e-05    -4.957    -4.956     0.001     (0)  
+   CaH[13C]O3+     1.110e-06   1.019e-06    -5.954    -5.992    -0.037     (0)  
+   H[13C]O2[18O]-   1.049e-07   9.599e-08    -6.979    -7.018    -0.039     (0)  
+   H[13C]O[18O]O-   1.049e-07   9.599e-08    -6.979    -7.018    -0.039     (0)  
+   H[13C][18O]O2-   1.049e-07   9.599e-08    -6.979    -7.018    -0.039     (0)  
+   Ca[13C]O3       6.096e-08   6.106e-08    -7.215    -7.214     0.001     (0)  
+   [13C]O[18O]     4.590e-08   4.597e-08    -7.338    -7.337     0.001     (0)  
+   [13C]O3-2       3.127e-08   2.191e-08    -7.505    -7.659    -0.155     (0)  
+   CaH[13C]O2[18O]+   2.216e-09   2.032e-09    -8.655    -8.692    -0.037     (0)  
+   CaH[13C]O[18O]O+   2.216e-09   2.032e-09    -8.655    -8.692    -0.037     (0)  
+   CaH[13C][18O]O2+   2.216e-09   2.032e-09    -8.655    -8.692    -0.037     (0)  
+   Ca[13C]O2[18O]   3.649e-10   3.655e-10    -9.438    -9.437     0.001     (0)  
+   H[13C]O[18O]2-   2.093e-10   1.915e-10    -9.679    -9.718    -0.039     (0)  
+   H[13C][18O]2O-   2.093e-10   1.915e-10    -9.679    -9.718    -0.039     (0)  
+   H[13C][18O]O[18O]-   2.093e-10   1.915e-10    -9.679    -9.718    -0.039     (0)  
+   [13C]O2[18O]-2   1.872e-10   1.311e-10    -9.728    -9.882    -0.155     (0)  
+[14C](-4)     3.829e-31
+   [14C]H4         3.829e-31   3.835e-31   -30.417   -30.416     0.001     (0)  
+[14C](4)      1.399e-17
+   H[14C]O3-       1.130e-17   1.034e-17   -16.947   -16.985    -0.039     (0)  
+   [14C]O2         2.352e-18   2.356e-18   -17.629   -17.628     0.001     (0)  
+   CaH[14C]O3+     2.387e-19   2.189e-19   -18.622   -18.660    -0.037     (0)  
+   H[14C]O2[18O]-   2.255e-20   2.063e-20   -19.647   -19.686    -0.039     (0)  
+   H[14C]O[18O]O-   2.255e-20   2.063e-20   -19.647   -19.686    -0.039     (0)  
+   H[14C][18O]O2-   2.255e-20   2.063e-20   -19.647   -19.686    -0.039     (0)  
+   Ca[14C]O3       1.308e-20   1.310e-20   -19.883   -19.883     0.001     (0)  
+   [14C]O[18O]     9.779e-21   9.795e-21   -20.010   -20.009     0.001     (0)  
+   [14C]O3-2       6.711e-21   4.702e-21   -20.173   -20.328    -0.155     (0)  
+   CaH[14C]O2[18O]+   4.762e-22   4.368e-22   -21.322   -21.360    -0.037     (0)  
+   CaH[14C]O[18O]O+   4.762e-22   4.368e-22   -21.322   -21.360    -0.037     (0)  
+   CaH[14C][18O]O2+   4.762e-22   4.368e-22   -21.322   -21.360    -0.037     (0)  
+   Ca[14C]O2[18O]   7.831e-23   7.844e-23   -22.106   -22.105     0.001     (0)  
+   H[14C]O[18O]2-   4.499e-23   4.116e-23   -22.347   -22.386    -0.039     (0)  
+   H[14C][18O]2O-   4.499e-23   4.116e-23   -22.347   -22.386    -0.039     (0)  
+   H[14C][18O]O[18O]-   4.499e-23   4.116e-23   -22.347   -22.386    -0.039     (0)  
+   [14C]O2[18O]-2   4.017e-23   2.814e-23   -22.396   -22.551    -0.155     (0)  
 [18O](-2)     1.109e-01
    H2[18O]         1.108e-01   1.991e-03    -0.955    -2.701    -1.746     (0)  
-   HCO[18O]O-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
    HCO2[18O]-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
+   HCO[18O]O-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
    HC[18O]O2-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
-   CO[18O]         4.141e-06   4.147e-06    -5.383    -5.382     0.001     (0)  
+   CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
 [18O](0)      0.000e+00
-   O[18O]          0.000e+00   0.000e+00   -69.426   -69.425     0.001     (0)  
-   [18O]2          0.000e+00   0.000e+00   -72.427   -72.427     0.001     (0)  
+   O[18O]          0.000e+00   0.000e+00   -69.891   -69.891     0.001     (0)  
+   [18O]2          0.000e+00   0.000e+00   -72.892   -72.892     0.001     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
   [13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
-  [13C]H4(g)      -15.81    -18.67   -2.86  [13C]H4
+  [13C]H4(g)      -14.88    -17.74   -2.86  [13C]H4
   [13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
   [13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
-  [14C][18O]2(g)  -21.52    -23.02   -1.50  [14C][18O]2
-  [14C]H4(g)      -28.48    -31.34   -2.86  [14C]H4
-  [14C]O2(g)      -16.16    -17.62   -1.47  [14C]O2
-  [14C]O[18O](g)  -18.54    -20.32   -1.79  [14C]O[18O]
-  [18O]2(g)       -70.14    -72.43   -2.29  [18O]2
+  [14C][18O]2(g)  -21.52    -23.03   -1.50  [14C][18O]2
+  [14C]H4(g)      -27.56    -30.42   -2.86  [14C]H4
+  [14C]O2(g)      -16.16    -17.63   -1.47  [14C]O2
+  [14C]O[18O](g)  -18.54    -20.33   -1.79  [14C]O[18O]
+  [18O]2(g)       -70.60    -72.89   -2.29  [18O]2
   C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
   Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
   Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
   Ca[13C]O3(s)     -1.96      6.24    8.20  Ca[13C]O3
   Ca[13C]O[18O]2(s)  -6.86      0.84    7.69  Ca[13C]O[18O]2
-  Ca[14C][18O]3(s) -22.68    -14.53    8.15  Ca[14C][18O]3
-  Ca[14C]O2[18O](s) -16.83     -9.13    7.70  Ca[14C]O2[18O]
-  Ca[14C]O3(s)    -14.62     -6.43    8.19  Ca[14C]O3
+  Ca[14C][18O]3(s) -22.69    -14.53    8.15  Ca[14C][18O]3
+  Ca[14C]O2[18O](s) -16.84     -9.13    7.70  Ca[14C]O2[18O]
+  Ca[14C]O3(s)    -14.63     -6.43    8.19  Ca[14C]O3
   Ca[14C]O[18O]2(s) -19.52    -11.83    7.69  Ca[14C]O[18O]2
   CaC[18O]3(s)     -8.07      0.09    8.16  CaC[18O]3
   CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
   CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
   Calcite          -0.01     -8.49   -8.48  CaCO3
-  CH4(g)          -13.86    -16.72   -2.86  CH4
+  CH4(g)          -12.93    -15.79   -2.86  CH4
   CO2(g)           -1.53     -3.00   -1.47  CO2
   CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-  H2(g)            -9.53    -12.68   -3.15  H2
+  H2(g)            -9.30    -12.45   -3.15  H2
   H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
   H2O(g)           -1.51     -0.00    1.51  H2O
-  O2(g)           -64.13    -67.03   -2.89  O2
-  O[18O](g)       -66.83    -69.73   -2.89  O[18O]
+  O2(g)           -64.60    -67.49   -2.89  O2
+  O[18O](g)       -67.30    -70.19   -2.89  O[18O]
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -20892,6 +20833,12 @@ Beginning of batch-reaction calculations.
 
 Reaction step 1.
 
+WARNING: Maximum iterations exceeded, 100
+
+WARNING: Numerical method failed with this set of convergence parameters.
+
+WARNING: Trying reduced tolerance 1e-16 ...
+
 Using solution 1.	Solution after simulation 81.
 Using solid solution assemblage 1.	With [14C]
 Using reaction 1.	
@@ -20934,39 +20881,39 @@ Calcite                                     5.00e-04
                           CaCO2[18O](s)     3.03e-06     3.03e-06     6.05e-03
                           CaCO[18O]2(s)     6.21e-09     6.21e-09     1.24e-05
                            CaC[18O]3(s)     4.25e-12     4.25e-12     8.50e-09
-                           Ca[13C]O3(s)     5.52e-06     5.52e-06     1.10e-02
-                      Ca[13C]O2[18O](s)     3.40e-08     3.40e-08     6.80e-05
-                      Ca[13C]O[18O]2(s)     6.98e-11     6.98e-11     1.40e-07
-                       Ca[13C][18O]3(s)     4.78e-14     4.78e-14     9.55e-11
-                           Ca[14C]O3(s)     1.10e-18     1.10e-18     2.20e-15
-                      Ca[14C]O2[18O](s)     6.79e-21     6.79e-21     1.36e-17
-                      Ca[14C]O[18O]2(s)     1.01e-27     1.01e-29     2.02e-24
-                       Ca[14C][18O]3(s)     1.02e-27     2.47e-29     2.05e-24
+                           Ca[13C]O3(s)     5.51e-06     5.51e-06     1.10e-02
+                      Ca[13C]O2[18O](s)     3.39e-08     3.39e-08     6.78e-05
+                      Ca[13C]O[18O]2(s)     6.96e-11     6.96e-11     1.39e-07
+                       Ca[13C][18O]3(s)     4.76e-14     4.76e-14     9.52e-11
+                           Ca[14C]O3(s)     1.09e-18     1.09e-18     2.18e-15
+                      Ca[14C]O2[18O](s)     6.73e-21     6.73e-21     1.35e-17
+                      Ca[14C]O[18O]2(s)     1.38e-23     1.38e-23     2.76e-20
+                       Ca[14C][18O]3(s)     9.45e-27     8.45e-27     1.89e-23
 
 --------------------------------Isotope Ratios---------------------------------
 
             Isotope Ratio	       Ratio	    Input Units
 
-     R(18O)              	 1.99520e-03	        -4.9861  permil    
-     R(13C)              	 1.11972e-02	         1.5215  permil    
-     R(14C)              	 2.22715e-15	         0.1894  pmc       
-     R(18O) H2O(l)       	 1.99520e-03	        -4.9877  permil    
+     R(18O)              	 1.99520e-03	        -4.9858  permil    
+     R(13C)              	 1.11642e-02	         -1.428  permil    
+     R(14C)              	 2.20708e-15	        0.18769  pmc       
+     R(18O) H2O(l)       	 1.99520e-03	        -4.9873  permil    
      R(18O) OH-          	 1.92123e-03	        -41.875  permil    
-     R(18O) H3O+         	 2.04133e-03	          18.02  permil    
-     R(13C) CO2(aq)      	 1.11171e-02	        -5.6459  permil    
-     R(14C) CO2(aq)      	 2.19536e-15	         0.1867  pmc       
-     R(18O) CO2(aq)      	 2.07916e-03	         36.886  permil    
-     R(18O) HCO3-        	 1.99520e-03	        -4.9877  permil    
-     R(13C) HCO3-        	 1.12138e-02	         3.0048  permil    
-     R(14C) HCO3-        	 2.23373e-15	        0.18996  pmc       
-     R(18O) CO3-2        	 1.99520e-03	        -4.9877  permil    
-     R(13C) CO3-2        	 1.11977e-02	         1.5654  permil    
-     R(14C) CO3-2        	 2.22732e-15	        0.18942  pmc       
-     R(13C) CH4(aq)      	 1.11171e-02	        -5.6459  permil    
-     R(14C) CH4(aq)      	 2.19536e-15	         0.1867  pmc       
+     R(18O) H3O+         	 2.04133e-03	         18.021  permil    
+     R(13C) CO2(aq)      	 1.10843e-02	        -8.5743  permil    
+     R(14C) CO2(aq)      	 2.17557e-15	        0.18502  pmc       
+     R(18O) CO2(aq)      	 2.07917e-03	         36.887  permil    
+     R(18O) HCO3-        	 1.99520e-03	        -4.9873  permil    
+     R(13C) HCO3-        	 1.11808e-02	       0.050964  permil    
+     R(14C) HCO3-        	 2.21359e-15	        0.18825  pmc       
+     R(18O) CO3-2        	 1.99520e-03	        -4.9873  permil    
+     R(13C) CO3-2        	 1.11647e-02	        -1.3842  permil    
+     R(14C) CO3-2        	 2.20725e-15	        0.18771  pmc       
+     R(13C) CH4(aq)      	 1.10843e-02	        -8.5743  permil    
+     R(14C) CH4(aq)      	 2.17557e-15	        0.18502  pmc       
      R(18O) Calcite      	 2.05264e-03	         23.659  permil    
-     R(13C) Calcite      	 1.12360e-02	         4.9914  permil    
-     R(14C) Calcite      	 2.24256e-15	        0.19071  pmc       
+     R(13C) Calcite      	 1.12029e-02	         2.0317  permil    
+     R(14C) Calcite      	 2.22237e-15	          0.189  pmc       
 
 --------------------------------Isotope Alphas---------------------------------
 
@@ -20977,17 +20924,17 @@ Calcite                                     5.00e-04
 Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
 Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
 Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1   -1.9984e-12             0
+Alpha 18O HCO3-/H2O(l)                            1   -6.6613e-13             0
 Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
 Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1   -1.7017e-09             0
+Alpha 18O CO3-2/H2O(l)                            1   -1.7571e-09             0
 Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
 Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
-Alpha 13C CH4(aq)/CO2(aq)                         1    5.5511e-12             0
-Alpha 14C CH4(aq)/CO2(aq)                         1    1.1546e-11             0
+Alpha 13C CH4(aq)/CO2(aq)                         1     1.199e-11             0
+Alpha 14C CH4(aq)/CO2(aq)                         1    1.8208e-11             0
 Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
 Alpha 13C Calcite/CO2(aq)                    1.0107        10.641        10.641
-Alpha 14C Calcite/CO2(aq)                    1.0215        21.269        21.282
+Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 
 -----------------------------Solution composition------------------------------
 
@@ -20995,36 +20942,36 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.269        21.282
 
 	C                 5.840e-03   5.823e-03
 	Ca                2.451e-03   2.444e-03
-	[13C]             6.539e-05   6.520e-05
-	[14C]             1.301e-17   1.297e-17
+	[13C]             6.520e-05   6.501e-05
+	[14C]             1.289e-17   1.285e-17
 	[18O]             1.109e-01   1.106e-01
 
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.989      Charge balance
-                                       pe  =  -2.234      Adjusted to redox equilibrium
+                                       pe  =  -2.333      Adjusted to redox equilibrium
                         Activity of water  =   0.998
                  Ionic strength (mol/kgw)  =   7.138e-03
                        Mass of water (kg)  =   9.971e-01
                  Total alkalinity (eq/kg)  =   4.902e-03
                        Total CO2 (mol/kg)  =   5.840e-03
-                         Temperature (�C)  =  25.00
-                  Electrical balance (eq)  =   3.452e-13
+                         Temperature (°C)  =  25.00
+                  Electrical balance (eq)  =   3.317e-13
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
-                               Iterations  =  32
+                               Iterations  = 118 (219 overall)
                                   Total H  = 1.110126e+02
                                   Total O  = 5.540996e+01
 
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm�/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
    H3O+            1.111e-07   1.027e-07    -6.954    -6.989    -0.034      0.00
    OH-             1.063e-07   9.713e-08    -6.973    -7.013    -0.039     (0)  
    H2O             5.556e+01   9.980e-01     1.745    -0.001     0.000     18.07
-C(-4)         2.309e-17
-   CH4             2.309e-17   2.313e-17   -16.637   -16.636     0.001     (0)  
+C(-4)         1.426e-16
+   CH4             1.426e-16   1.429e-16   -15.846   -15.845     0.001     (0)  
 C(4)          5.840e-03
    HCO3-           4.703e-03   4.303e-03    -2.328    -2.366    -0.039     (0)  
    CO2             9.958e-04   9.974e-04    -3.002    -3.001     0.001     (0)  
@@ -21033,97 +20980,97 @@ C(4)          5.840e-03
    HCO[18O]O-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
    HC[18O]O2-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
    CaCO3           5.460e-06   5.469e-06    -5.263    -5.262     0.001     (0)  
-   CO[18O]         4.141e-06   4.147e-06    -5.383    -5.382     0.001     (0)  
+   CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CO3-2           2.801e-06   1.962e-06    -5.553    -5.707    -0.155     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-   HC[18O]2O-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HCO[18O]2-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
+   HC[18O]2O-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    CO2[18O]-2      1.677e-08   1.175e-08    -7.776    -7.930    -0.155     (0)  
 Ca            2.451e-03
    Ca+2            2.345e-03   1.659e-03    -2.630    -2.780    -0.150     (0)  
    CaHCO3+         9.932e-05   9.111e-05    -4.003    -4.040    -0.037     (0)  
    CaCO3           5.460e-06   5.469e-06    -5.263    -5.262     0.001     (0)  
-   CaH[13C]O3+     1.114e-06   1.022e-06    -5.953    -5.991    -0.037     (0)  
+   CaH[13C]O3+     1.110e-06   1.019e-06    -5.954    -5.992    -0.037     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   Ca[13C]O3       6.114e-08   6.124e-08    -7.214    -7.213     0.001     (0)  
+   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   Ca[13C]O3       6.096e-08   6.106e-08    -7.215    -7.214     0.001     (0)  
    CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-H(0)          4.402e-13
-   H2              2.201e-13   2.205e-13   -12.657   -12.657     0.001     (0)  
+H(0)          6.939e-13
+   H2              3.470e-13   3.475e-13   -12.460   -12.459     0.001     (0)  
 O(0)          0.000e+00
-   O2              0.000e+00   0.000e+00   -67.069   -67.068     0.001     (0)  
-   O[18O]          0.000e+00   0.000e+00   -69.468   -69.467     0.001     (0)  
-[13C](-4)     2.567e-19
-   [13C]H4         2.567e-19   2.571e-19   -18.591   -18.590     0.001     (0)  
-[13C](4)      6.539e-05
-   H[13C]O3-       5.274e-05   4.825e-05    -4.278    -4.316    -0.039     (0)  
-   [13C]O2         1.107e-05   1.109e-05    -4.956    -4.955     0.001     (0)  
-   CaH[13C]O3+     1.114e-06   1.022e-06    -5.953    -5.991    -0.037     (0)  
-   H[13C]O2[18O]-   1.052e-07   9.627e-08    -6.978    -7.017    -0.039     (0)  
-   H[13C]O[18O]O-   1.052e-07   9.627e-08    -6.978    -7.017    -0.039     (0)  
-   H[13C][18O]O2-   1.052e-07   9.627e-08    -6.978    -7.017    -0.039     (0)  
-   Ca[13C]O3       6.114e-08   6.124e-08    -7.214    -7.213     0.001     (0)  
-   [13C]O[18O]     4.603e-08   4.611e-08    -7.337    -7.336     0.001     (0)  
-   [13C]O3-2       3.137e-08   2.197e-08    -7.504    -7.658    -0.155     (0)  
-   CaH[13C][18O]O2+   2.222e-09   2.038e-09    -8.653    -8.691    -0.037     (0)  
-   CaH[13C]O2[18O]+   2.222e-09   2.038e-09    -8.653    -8.691    -0.037     (0)  
-   CaH[13C]O[18O]O+   2.222e-09   2.038e-09    -8.653    -8.691    -0.037     (0)  
-   Ca[13C]O2[18O]   3.660e-10   3.666e-10    -9.437    -9.436     0.001     (0)  
-   H[13C][18O]O[18O]-   2.100e-10   1.921e-10    -9.678    -9.717    -0.039     (0)  
-   H[13C]O[18O]2-   2.100e-10   1.921e-10    -9.678    -9.717    -0.039     (0)  
-   H[13C][18O]2O-   2.100e-10   1.921e-10    -9.678    -9.717    -0.039     (0)  
-   [13C]O2[18O]-2   1.877e-10   1.315e-10    -9.726    -9.881    -0.155     (0)  
-[14C](-4)     5.069e-32
-   [14C]H4         5.069e-32   5.078e-32   -31.295   -31.294     0.001     (0)  
-[14C](4)      1.301e-17
-   H[14C]O3-       1.051e-17   9.611e-18   -16.979   -17.017    -0.039     (0)  
-   [14C]O2         2.186e-18   2.190e-18   -17.660   -17.660     0.001     (0)  
-   CaH[14C]O3+     2.218e-19   2.035e-19   -18.654   -18.691    -0.037     (0)  
-   H[14C][18O]O2-   2.096e-20   1.918e-20   -19.679   -19.717    -0.039     (0)  
-   H[14C]O2[18O]-   2.096e-20   1.918e-20   -19.679   -19.717    -0.039     (0)  
-   H[14C]O[18O]O-   2.096e-20   1.918e-20   -19.679   -19.717    -0.039     (0)  
-   Ca[14C]O3       1.216e-20   1.218e-20   -19.915   -19.914     0.001     (0)  
-   [14C]O[18O]     9.090e-21   9.105e-21   -20.041   -20.041     0.001     (0)  
-   [14C]O3-2       6.239e-21   4.371e-21   -20.205   -20.359    -0.155     (0)  
-   CaH[14C]O[18O]O+   4.426e-22   4.060e-22   -21.354   -21.391    -0.037     (0)  
-   CaH[14C]O2[18O]+   4.426e-22   4.060e-22   -21.354   -21.391    -0.037     (0)  
-   CaH[14C][18O]O2+   4.426e-22   4.060e-22   -21.354   -21.391    -0.037     (0)  
-   Ca[14C]O2[18O]   7.280e-23   7.292e-23   -22.138   -22.137     0.001     (0)  
-   H[14C][18O]O[18O]-   4.182e-23   3.826e-23   -22.379   -22.417    -0.039     (0)  
-   H[14C][18O]2O-   4.182e-23   3.826e-23   -22.379   -22.417    -0.039     (0)  
-   H[14C]O[18O]2-   4.182e-23   3.826e-23   -22.379   -22.417    -0.039     (0)  
-   [14C]O2[18O]-2   3.734e-23   2.616e-23   -22.428   -22.582    -0.155     (0)  
+   O2              0.000e+00   0.000e+00   -67.464   -67.464     0.001     (0)  
+   O[18O]          0.000e+00   0.000e+00   -69.863   -69.863     0.001     (0)  
+[13C](-4)     1.581e-18
+   [13C]H4         1.581e-18   1.584e-18   -17.801   -17.800     0.001     (0)  
+[13C](4)      6.520e-05
+   H[13C]O3-       5.259e-05   4.811e-05    -4.279    -4.318    -0.039     (0)  
+   [13C]O2         1.104e-05   1.106e-05    -4.957    -4.956     0.001     (0)  
+   CaH[13C]O3+     1.110e-06   1.019e-06    -5.954    -5.992    -0.037     (0)  
+   H[13C]O2[18O]-   1.049e-07   9.599e-08    -6.979    -7.018    -0.039     (0)  
+   H[13C]O[18O]O-   1.049e-07   9.599e-08    -6.979    -7.018    -0.039     (0)  
+   H[13C][18O]O2-   1.049e-07   9.599e-08    -6.979    -7.018    -0.039     (0)  
+   Ca[13C]O3       6.096e-08   6.106e-08    -7.215    -7.214     0.001     (0)  
+   [13C]O[18O]     4.590e-08   4.597e-08    -7.338    -7.337     0.001     (0)  
+   [13C]O3-2       3.127e-08   2.191e-08    -7.505    -7.659    -0.155     (0)  
+   CaH[13C]O2[18O]+   2.216e-09   2.032e-09    -8.655    -8.692    -0.037     (0)  
+   CaH[13C]O[18O]O+   2.216e-09   2.032e-09    -8.655    -8.692    -0.037     (0)  
+   CaH[13C][18O]O2+   2.216e-09   2.032e-09    -8.655    -8.692    -0.037     (0)  
+   Ca[13C]O2[18O]   3.649e-10   3.655e-10    -9.438    -9.437     0.001     (0)  
+   H[13C]O[18O]2-   2.093e-10   1.915e-10    -9.679    -9.718    -0.039     (0)  
+   H[13C][18O]2O-   2.093e-10   1.915e-10    -9.679    -9.718    -0.039     (0)  
+   H[13C][18O]O[18O]-   2.093e-10   1.915e-10    -9.679    -9.718    -0.039     (0)  
+   [13C]O2[18O]-2   1.872e-10   1.311e-10    -9.728    -9.882    -0.155     (0)  
+[14C](-4)     3.103e-31
+   [14C]H4         3.103e-31   3.108e-31   -30.508   -30.507     0.001     (0)  
+[14C](4)      1.289e-17
+   H[14C]O3-       1.041e-17   9.525e-18   -16.982   -17.021    -0.039     (0)  
+   [14C]O2         2.166e-18   2.170e-18   -17.664   -17.664     0.001     (0)  
+   CaH[14C]O3+     2.199e-19   2.017e-19   -18.658   -18.695    -0.037     (0)  
+   H[14C]O2[18O]-   2.077e-20   1.900e-20   -19.683   -19.721    -0.039     (0)  
+   H[14C]O[18O]O-   2.077e-20   1.900e-20   -19.683   -19.721    -0.039     (0)  
+   H[14C][18O]O2-   2.077e-20   1.900e-20   -19.683   -19.721    -0.039     (0)  
+   Ca[14C]O3       1.205e-20   1.207e-20   -19.919   -19.918     0.001     (0)  
+   [14C]O[18O]     9.009e-21   9.023e-21   -20.045   -20.045     0.001     (0)  
+   [14C]O3-2       6.183e-21   4.331e-21   -20.209   -20.363    -0.155     (0)  
+   CaH[14C]O2[18O]+   4.387e-22   4.024e-22   -21.358   -21.395    -0.037     (0)  
+   CaH[14C]O[18O]O+   4.387e-22   4.024e-22   -21.358   -21.395    -0.037     (0)  
+   CaH[14C][18O]O2+   4.387e-22   4.024e-22   -21.358   -21.395    -0.037     (0)  
+   Ca[14C]O2[18O]   7.214e-23   7.226e-23   -22.142   -22.141     0.001     (0)  
+   H[14C]O[18O]2-   4.145e-23   3.792e-23   -22.383   -22.421    -0.039     (0)  
+   H[14C][18O]2O-   4.145e-23   3.792e-23   -22.383   -22.421    -0.039     (0)  
+   H[14C][18O]O[18O]-   4.145e-23   3.792e-23   -22.383   -22.421    -0.039     (0)  
+   [14C]O2[18O]-2   3.701e-23   2.593e-23   -22.432   -22.586    -0.155     (0)  
 [18O](-2)     1.109e-01
    H2[18O]         1.108e-01   1.991e-03    -0.955    -2.701    -1.746     (0)  
-   HCO[18O]O-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
    HCO2[18O]-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
+   HCO[18O]O-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
    HC[18O]O2-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
-   CO[18O]         4.141e-06   4.147e-06    -5.383    -5.382     0.001     (0)  
+   CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
 [18O](0)      0.000e+00
-   O[18O]          0.000e+00   0.000e+00   -69.468   -69.467     0.001     (0)  
-   [18O]2          0.000e+00   0.000e+00   -72.469   -72.468     0.001     (0)  
+   O[18O]          0.000e+00   0.000e+00   -69.863   -69.863     0.001     (0)  
+   [18O]2          0.000e+00   0.000e+00   -72.865   -72.864     0.001     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
   [13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
-  [13C]H4(g)      -15.73    -18.59   -2.86  [13C]H4
+  [13C]H4(g)      -14.94    -17.80   -2.86  [13C]H4
   [13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
   [13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
   [14C][18O]2(g)  -21.56    -23.06   -1.50  [14C][18O]2
-  [14C]H4(g)      -28.43    -31.29   -2.86  [14C]H4
+  [14C]H4(g)      -27.65    -30.51   -2.86  [14C]H4
   [14C]O2(g)      -16.19    -17.66   -1.47  [14C]O2
-  [14C]O[18O](g)  -18.57    -20.36   -1.79  [14C]O[18O]
-  [18O]2(g)       -70.18    -72.47   -2.29  [18O]2
+  [14C]O[18O](g)  -18.58    -20.36   -1.79  [14C]O[18O]
+  [18O]2(g)       -70.57    -72.86   -2.29  [18O]2
   C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
   Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
   Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
@@ -21137,14 +21084,14 @@ O(0)          0.000e+00
   CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
   CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
   Calcite          -0.01     -8.49   -8.48  CaCO3
-  CH4(g)          -13.78    -16.64   -2.86  CH4
+  CH4(g)          -12.99    -15.85   -2.86  CH4
   CO2(g)           -1.53     -3.00   -1.47  CO2
   CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-  H2(g)            -9.51    -12.66   -3.15  H2
+  H2(g)            -9.31    -12.46   -3.15  H2
   H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
   H2O(g)           -1.51     -0.00    1.51  H2O
-  O2(g)           -64.18    -67.07   -2.89  O2
-  O[18O](g)       -66.88    -69.77   -2.89  O[18O]
+  O2(g)           -64.57    -67.46   -2.89  O2
+  O[18O](g)       -67.27    -70.16   -2.89  O[18O]
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -21216,39 +21163,39 @@ Calcite                                     5.00e-04
                           CaCO2[18O](s)     3.03e-06     3.03e-06     6.05e-03
                           CaCO[18O]2(s)     6.21e-09     6.21e-09     1.24e-05
                            CaC[18O]3(s)     4.25e-12     4.25e-12     8.50e-09
-                           Ca[13C]O3(s)     5.52e-06     5.52e-06     1.10e-02
-                      Ca[13C]O2[18O](s)     3.40e-08     3.40e-08     6.80e-05
-                      Ca[13C]O[18O]2(s)     6.98e-11     6.98e-11     1.40e-07
-                       Ca[13C][18O]3(s)     4.77e-14     4.77e-14     9.55e-11
-                           Ca[14C]O3(s)     1.02e-18     1.02e-18     2.03e-15
-                      Ca[14C]O2[18O](s)     6.25e-21     6.25e-21     1.25e-17
-                      Ca[14C]O[18O]2(s)     1.28e-23     1.28e-23     2.57e-20
-                       Ca[14C][18O]3(s)     1.01e-27     1.01e-29     2.02e-24
+                           Ca[13C]O3(s)     5.51e-06     5.51e-06     1.10e-02
+                      Ca[13C]O2[18O](s)     3.39e-08     3.39e-08     6.78e-05
+                      Ca[13C]O[18O]2(s)     6.96e-11     6.96e-11     1.39e-07
+                       Ca[13C][18O]3(s)     4.76e-14     4.76e-14     9.52e-11
+                           Ca[14C]O3(s)     1.01e-18     1.01e-18     2.01e-15
+                      Ca[14C]O2[18O](s)     6.20e-21     6.20e-21     1.24e-17
+                      Ca[14C]O[18O]2(s)     1.27e-23     1.27e-23     2.54e-20
+                       Ca[14C][18O]3(s)     8.70e-27     7.70e-27     1.74e-23
 
 --------------------------------Isotope Ratios---------------------------------
 
             Isotope Ratio	       Ratio	    Input Units
 
-     R(18O)              	 1.99520e-03	         -4.986  permil    
-     R(13C)              	 1.11947e-02	         1.2931  permil    
-     R(14C)              	 2.05171e-15	        0.17448  pmc       
-     R(18O) H2O(l)       	 1.99520e-03	        -4.9875  permil    
+     R(18O)              	 1.99520e-03	        -4.9857  permil    
+     R(13C)              	 1.11643e-02	        -1.4248  permil    
+     R(14C)              	 2.03322e-15	        0.17291  pmc       
+     R(18O) H2O(l)       	 1.99520e-03	        -4.9872  permil    
      R(18O) OH-          	 1.92123e-03	        -41.875  permil    
-     R(18O) H3O+         	 2.04133e-03	          18.02  permil    
-     R(13C) CO2(aq)      	 1.11145e-02	        -5.8728  permil    
-     R(14C) CO2(aq)      	 2.02242e-15	        0.17199  pmc       
+     R(18O) H3O+         	 2.04134e-03	         18.021  permil    
+     R(13C) CO2(aq)      	 1.10844e-02	        -8.5712  permil    
+     R(14C) CO2(aq)      	 2.00420e-15	        0.17044  pmc       
      R(18O) CO2(aq)      	 2.07917e-03	         36.887  permil    
-     R(18O) HCO3-        	 1.99520e-03	        -4.9875  permil    
-     R(13C) HCO3-        	 1.12112e-02	          2.776  permil    
-     R(14C) HCO3-        	 2.05777e-15	          0.175  pmc       
-     R(18O) CO3-2        	 1.99520e-03	        -4.9875  permil    
-     R(13C) CO3-2        	 1.11951e-02	          1.337  permil    
-     R(14C) CO3-2        	 2.05186e-15	        0.17449  pmc       
-     R(13C) CH4(aq)      	 1.11145e-02	        -5.8728  permil    
-     R(14C) CH4(aq)      	 2.02242e-15	        0.17199  pmc       
+     R(18O) HCO3-        	 1.99520e-03	        -4.9872  permil    
+     R(13C) HCO3-        	 1.11808e-02	       0.054113  permil    
+     R(14C) HCO3-        	 2.03922e-15	        0.17342  pmc       
+     R(18O) CO3-2        	 1.99520e-03	        -4.9872  permil    
+     R(13C) CO3-2        	 1.11648e-02	        -1.3811  permil    
+     R(14C) CO3-2        	 2.03338e-15	        0.17292  pmc       
+     R(13C) CH4(aq)      	 1.10844e-02	        -8.5712  permil    
+     R(14C) CH4(aq)      	 2.00420e-15	        0.17044  pmc       
      R(18O) Calcite      	 2.05264e-03	         23.659  permil    
-     R(13C) Calcite      	 1.12334e-02	         4.7622  permil    
-     R(14C) Calcite      	 2.06593e-15	        0.17569  pmc       
+     R(13C) Calcite      	 1.12030e-02	         2.0349  permil    
+     R(14C) Calcite      	 2.04731e-15	        0.17411  pmc       
 
 --------------------------------Isotope Alphas---------------------------------
 
@@ -21259,14 +21206,14 @@ Calcite                                     5.00e-04
 Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
 Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
 Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1   -5.6621e-12             0
+Alpha 18O HCO3-/H2O(l)                            1   -2.9976e-12             0
 Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
 Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1   -1.5894e-09             0
+Alpha 18O CO3-2/H2O(l)                            1   -1.6768e-09             0
 Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
 Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
-Alpha 13C CH4(aq)/CO2(aq)                         1    3.9968e-12             0
-Alpha 14C CH4(aq)/CO2(aq)                         1     1.199e-11             0
+Alpha 13C CH4(aq)/CO2(aq)                         1    1.1324e-11             0
+Alpha 14C CH4(aq)/CO2(aq)                         1    -9.992e-13             0
 Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
 Alpha 13C Calcite/CO2(aq)                    1.0107        10.641        10.641
 Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
@@ -21277,156 +21224,156 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 
 	C                 5.840e-03   5.823e-03
 	Ca                2.451e-03   2.444e-03
-	[13C]             6.537e-05   6.518e-05
-	[14C]             1.198e-17   1.195e-17
+	[13C]             6.520e-05   6.501e-05
+	[14C]             1.187e-17   1.184e-17
 	[18O]             1.109e-01   1.106e-01
 
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.989      Charge balance
-                                       pe  =  -2.245      Adjusted to redox equilibrium
+                                       pe  =  -2.335      Adjusted to redox equilibrium
                         Activity of water  =   0.998
                  Ionic strength (mol/kgw)  =   7.138e-03
                        Mass of water (kg)  =   9.971e-01
                  Total alkalinity (eq/kg)  =   4.902e-03
                        Total CO2 (mol/kg)  =   5.840e-03
-                         Temperature (�C)  =  25.00
-                  Electrical balance (eq)  =   3.452e-13
+                         Temperature (°C)  =  25.00
+                  Electrical balance (eq)  =   3.317e-13
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
-                               Iterations  =  41 (142 overall)
+                               Iterations  = 111 (212 overall)
                                   Total H  = 1.110126e+02
                                   Total O  = 5.540996e+01
 
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm�/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
    H3O+            1.111e-07   1.027e-07    -6.954    -6.989    -0.034      0.00
    OH-             1.063e-07   9.713e-08    -6.973    -7.013    -0.039     (0)  
    H2O             5.556e+01   9.980e-01     1.745    -0.001     0.000     18.07
-C(-4)         2.832e-17
-   CH4             2.832e-17   2.837e-17   -16.548   -16.547     0.001     (0)  
+C(-4)         1.460e-16
+   CH4             1.460e-16   1.463e-16   -15.836   -15.835     0.001     (0)  
 C(4)          5.840e-03
    HCO3-           4.703e-03   4.303e-03    -2.328    -2.366    -0.039     (0)  
    CO2             9.958e-04   9.974e-04    -3.002    -3.001     0.001     (0)  
    CaHCO3+         9.932e-05   9.111e-05    -4.003    -4.040    -0.037     (0)  
+   HCO2[18O]-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
    HCO[18O]O-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
    HC[18O]O2-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
-   HCO2[18O]-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
    CaCO3           5.460e-06   5.469e-06    -5.263    -5.262     0.001     (0)  
-   CO[18O]         4.141e-06   4.147e-06    -5.383    -5.382     0.001     (0)  
+   CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CO3-2           2.801e-06   1.962e-06    -5.553    -5.707    -0.155     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-   HC[18O]2O-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HCO[18O]2-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
+   HC[18O]2O-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    CO2[18O]-2      1.677e-08   1.175e-08    -7.776    -7.930    -0.155     (0)  
 Ca            2.451e-03
    Ca+2            2.345e-03   1.659e-03    -2.630    -2.780    -0.150     (0)  
    CaHCO3+         9.932e-05   9.111e-05    -4.003    -4.040    -0.037     (0)  
    CaCO3           5.460e-06   5.469e-06    -5.263    -5.262     0.001     (0)  
-   CaH[13C]O3+     1.113e-06   1.021e-06    -5.953    -5.991    -0.037     (0)  
+   CaH[13C]O3+     1.110e-06   1.019e-06    -5.954    -5.992    -0.037     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   Ca[13C]O3       6.113e-08   6.123e-08    -7.214    -7.213     0.001     (0)  
+   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   Ca[13C]O3       6.096e-08   6.107e-08    -7.215    -7.214     0.001     (0)  
    CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-H(0)          4.632e-13
-   H2              2.316e-13   2.320e-13   -12.635   -12.635     0.001     (0)  
+H(0)          6.980e-13
+   H2              3.490e-13   3.496e-13   -12.457   -12.456     0.001     (0)  
 O(0)          0.000e+00
-   O2              0.000e+00   0.000e+00   -67.113   -67.113     0.001     (0)  
-   O[18O]          0.000e+00   0.000e+00   -69.512   -69.512     0.001     (0)  
-[13C](-4)     3.148e-19
-   [13C]H4         3.148e-19   3.153e-19   -18.502   -18.501     0.001     (0)  
-[13C](4)      6.537e-05
-   H[13C]O3-       5.273e-05   4.824e-05    -4.278    -4.317    -0.039     (0)  
-   [13C]O2         1.107e-05   1.109e-05    -4.956    -4.955     0.001     (0)  
-   CaH[13C]O3+     1.113e-06   1.021e-06    -5.953    -5.991    -0.037     (0)  
-   H[13C]O[18O]O-   1.052e-07   9.625e-08    -6.978    -7.017    -0.039     (0)  
-   H[13C][18O]O2-   1.052e-07   9.625e-08    -6.978    -7.017    -0.039     (0)  
-   H[13C]O2[18O]-   1.052e-07   9.625e-08    -6.978    -7.017    -0.039     (0)  
-   Ca[13C]O3       6.113e-08   6.123e-08    -7.214    -7.213     0.001     (0)  
-   [13C]O[18O]     4.602e-08   4.610e-08    -7.337    -7.336     0.001     (0)  
-   [13C]O3-2       3.136e-08   2.197e-08    -7.504    -7.658    -0.155     (0)  
-   CaH[13C]O2[18O]+   2.222e-09   2.038e-09    -8.653    -8.691    -0.037     (0)  
-   CaH[13C]O[18O]O+   2.222e-09   2.038e-09    -8.653    -8.691    -0.037     (0)  
-   CaH[13C][18O]O2+   2.222e-09   2.038e-09    -8.653    -8.691    -0.037     (0)  
-   Ca[13C]O2[18O]   3.659e-10   3.665e-10    -9.437    -9.436     0.001     (0)  
-   H[13C][18O]O[18O]-   2.099e-10   1.920e-10    -9.678    -9.717    -0.039     (0)  
-   H[13C]O[18O]2-   2.099e-10   1.920e-10    -9.678    -9.717    -0.039     (0)  
-   H[13C][18O]2O-   2.099e-10   1.920e-10    -9.678    -9.717    -0.039     (0)  
-   [13C]O2[18O]-2   1.877e-10   1.315e-10    -9.727    -9.881    -0.155     (0)  
-[14C](-4)     5.728e-32
-   [14C]H4         5.728e-32   5.737e-32   -31.242   -31.241     0.001     (0)  
-[14C](4)      1.198e-17
-   H[14C]O3-       9.678e-18   8.854e-18   -17.014   -17.053    -0.039     (0)  
-   [14C]O2         2.014e-18   2.017e-18   -17.696   -17.695     0.001     (0)  
-   CaH[14C]O3+     2.044e-19   1.875e-19   -18.690   -18.727    -0.037     (0)  
-   H[14C][18O]O2-   1.931e-20   1.767e-20   -19.714   -19.753    -0.039     (0)  
-   H[14C]O2[18O]-   1.931e-20   1.767e-20   -19.714   -19.753    -0.039     (0)  
-   H[14C]O[18O]O-   1.931e-20   1.767e-20   -19.714   -19.753    -0.039     (0)  
-   Ca[14C]O3       1.120e-20   1.122e-20   -19.951   -19.950     0.001     (0)  
-   [14C]O[18O]     8.374e-21   8.388e-21   -20.077   -20.076     0.001     (0)  
-   [14C]O3-2       5.747e-21   4.026e-21   -20.241   -20.395    -0.155     (0)  
-   CaH[14C]O[18O]O+   4.078e-22   3.741e-22   -21.390   -21.427    -0.037     (0)  
-   CaH[14C]O2[18O]+   4.078e-22   3.741e-22   -21.390   -21.427    -0.037     (0)  
-   CaH[14C][18O]O2+   4.078e-22   3.741e-22   -21.390   -21.427    -0.037     (0)  
-   Ca[14C]O2[18O]   6.706e-23   6.717e-23   -22.174   -22.173     0.001     (0)  
-   H[14C][18O]2O-   3.853e-23   3.525e-23   -22.414   -22.453    -0.039     (0)  
-   H[14C]O[18O]2-   3.853e-23   3.525e-23   -22.414   -22.453    -0.039     (0)  
-   H[14C][18O]O[18O]-   3.853e-23   3.525e-23   -22.414   -22.453    -0.039     (0)  
-   [14C]O2[18O]-2   3.440e-23   2.410e-23   -22.463   -22.618    -0.155     (0)  
+   O2              0.000e+00   0.000e+00   -67.470   -67.469     0.001     (0)  
+   O[18O]          0.000e+00   0.000e+00   -69.869   -69.868     0.001     (0)  
+[13C](-4)     1.619e-18
+   [13C]H4         1.619e-18   1.621e-18   -17.791   -17.790     0.001     (0)  
+[13C](4)      6.520e-05
+   H[13C]O3-       5.259e-05   4.811e-05    -4.279    -4.318    -0.039     (0)  
+   [13C]O2         1.104e-05   1.106e-05    -4.957    -4.956     0.001     (0)  
+   CaH[13C]O3+     1.110e-06   1.019e-06    -5.954    -5.992    -0.037     (0)  
+   H[13C]O2[18O]-   1.049e-07   9.599e-08    -6.979    -7.018    -0.039     (0)  
+   H[13C]O[18O]O-   1.049e-07   9.599e-08    -6.979    -7.018    -0.039     (0)  
+   H[13C][18O]O2-   1.049e-07   9.599e-08    -6.979    -7.018    -0.039     (0)  
+   Ca[13C]O3       6.096e-08   6.107e-08    -7.215    -7.214     0.001     (0)  
+   [13C]O[18O]     4.590e-08   4.597e-08    -7.338    -7.337     0.001     (0)  
+   [13C]O3-2       3.127e-08   2.191e-08    -7.505    -7.659    -0.155     (0)  
+   CaH[13C]O2[18O]+   2.216e-09   2.032e-09    -8.655    -8.692    -0.037     (0)  
+   CaH[13C]O[18O]O+   2.216e-09   2.032e-09    -8.655    -8.692    -0.037     (0)  
+   CaH[13C][18O]O2+   2.216e-09   2.032e-09    -8.655    -8.692    -0.037     (0)  
+   Ca[13C]O2[18O]   3.649e-10   3.655e-10    -9.438    -9.437     0.001     (0)  
+   H[13C]O[18O]2-   2.093e-10   1.915e-10    -9.679    -9.718    -0.039     (0)  
+   H[13C][18O]2O-   2.093e-10   1.915e-10    -9.679    -9.718    -0.039     (0)  
+   H[13C][18O]O[18O]-   2.093e-10   1.915e-10    -9.679    -9.718    -0.039     (0)  
+   [13C]O2[18O]-2   1.872e-10   1.311e-10    -9.728    -9.882    -0.155     (0)  
+[14C](-4)     2.927e-31
+   [14C]H4         2.927e-31   2.932e-31   -30.534   -30.533     0.001     (0)  
+[14C](4)      1.187e-17
+   H[14C]O3-       9.591e-18   8.775e-18   -17.018   -17.057    -0.039     (0)  
+   [14C]O2         1.996e-18   1.999e-18   -17.700   -17.699     0.001     (0)  
+   CaH[14C]O3+     2.025e-19   1.858e-19   -18.693   -18.731    -0.037     (0)  
+   H[14C]O2[18O]-   1.914e-20   1.751e-20   -19.718   -19.757    -0.039     (0)  
+   H[14C]O[18O]O-   1.914e-20   1.751e-20   -19.718   -19.757    -0.039     (0)  
+   H[14C][18O]O2-   1.914e-20   1.751e-20   -19.718   -19.757    -0.039     (0)  
+   Ca[14C]O3       1.110e-20   1.112e-20   -19.955   -19.954     0.001     (0)  
+   [14C]O[18O]     8.299e-21   8.313e-21   -20.081   -20.080     0.001     (0)  
+   [14C]O3-2       5.696e-21   3.990e-21   -20.244   -20.399    -0.155     (0)  
+   CaH[14C]O2[18O]+   4.041e-22   3.707e-22   -21.394   -21.431    -0.037     (0)  
+   CaH[14C]O[18O]O+   4.041e-22   3.707e-22   -21.394   -21.431    -0.037     (0)  
+   CaH[14C][18O]O2+   4.041e-22   3.707e-22   -21.394   -21.431    -0.037     (0)  
+   Ca[14C]O2[18O]   6.646e-23   6.657e-23   -22.177   -22.177     0.001     (0)  
+   H[14C]O[18O]2-   3.818e-23   3.493e-23   -22.418   -22.457    -0.039     (0)  
+   H[14C][18O]2O-   3.818e-23   3.493e-23   -22.418   -22.457    -0.039     (0)  
+   H[14C][18O]O[18O]-   3.818e-23   3.493e-23   -22.418   -22.457    -0.039     (0)  
+   [14C]O2[18O]-2   3.409e-23   2.388e-23   -22.467   -22.622    -0.155     (0)  
 [18O](-2)     1.109e-01
    H2[18O]         1.108e-01   1.991e-03    -0.955    -2.701    -1.746     (0)  
-   HCO[18O]O-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
    HCO2[18O]-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
+   HCO[18O]O-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
    HC[18O]O2-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
-   CO[18O]         4.141e-06   4.147e-06    -5.383    -5.382     0.001     (0)  
+   CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
 [18O](0)      0.000e+00
-   O[18O]          0.000e+00   0.000e+00   -69.512   -69.512     0.001     (0)  
-   [18O]2          0.000e+00   0.000e+00   -72.513   -72.513     0.001     (0)  
+   O[18O]          0.000e+00   0.000e+00   -69.869   -69.868     0.001     (0)  
+   [18O]2          0.000e+00   0.000e+00   -72.870   -72.869     0.001     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
   [13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
-  [13C]H4(g)      -15.64    -18.50   -2.86  [13C]H4
+  [13C]H4(g)      -14.93    -17.79   -2.86  [13C]H4
   [13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
   [13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
-  [14C][18O]2(g)  -21.59    -23.10   -1.50  [14C][18O]2
-  [14C]H4(g)      -28.38    -31.24   -2.86  [14C]H4
+  [14C][18O]2(g)  -21.60    -23.10   -1.50  [14C][18O]2
+  [14C]H4(g)      -27.67    -30.53   -2.86  [14C]H4
   [14C]O2(g)      -16.23    -17.70   -1.47  [14C]O2
   [14C]O[18O](g)  -18.61    -20.40   -1.79  [14C]O[18O]
-  [18O]2(g)       -70.22    -72.51   -2.29  [18O]2
+  [18O]2(g)       -70.58    -72.87   -2.29  [18O]2
   C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
   Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
   Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
   Ca[13C]O3(s)     -1.96      6.24    8.20  Ca[13C]O3
   Ca[13C]O[18O]2(s)  -6.86      0.84    7.69  Ca[13C]O[18O]2
   Ca[14C][18O]3(s) -22.76    -14.60    8.15  Ca[14C][18O]3
-  Ca[14C]O2[18O](s) -16.90     -9.20    7.70  Ca[14C]O2[18O]
-  Ca[14C]O3(s)    -14.69     -6.50    8.19  Ca[14C]O3
+  Ca[14C]O2[18O](s) -16.91     -9.20    7.70  Ca[14C]O2[18O]
+  Ca[14C]O3(s)    -14.70     -6.50    8.19  Ca[14C]O3
   Ca[14C]O[18O]2(s) -19.59    -11.90    7.69  Ca[14C]O[18O]2
   CaC[18O]3(s)     -8.07      0.09    8.16  CaC[18O]3
   CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
   CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
   Calcite          -0.01     -8.49   -8.48  CaCO3
-  CH4(g)          -13.69    -16.55   -2.86  CH4
+  CH4(g)          -12.97    -15.83   -2.86  CH4
   CO2(g)           -1.53     -3.00   -1.47  CO2
   CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-  H2(g)            -9.48    -12.63   -3.15  H2
+  H2(g)            -9.31    -12.46   -3.15  H2
   H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
   H2O(g)           -1.51     -0.00    1.51  H2O
-  O2(g)           -64.22    -67.11   -2.89  O2
-  O[18O](g)       -66.92    -69.81   -2.89  O[18O]
+  O2(g)           -64.58    -67.47   -2.89  O2
+  O[18O](g)       -67.28    -70.17   -2.89  O[18O]
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -21492,39 +21439,39 @@ Calcite                                     5.00e-04
                           CaCO2[18O](s)     3.03e-06     3.03e-06     6.05e-03
                           CaCO[18O]2(s)     6.21e-09     6.21e-09     1.24e-05
                            CaC[18O]3(s)     4.25e-12     4.25e-12     8.50e-09
-                           Ca[13C]O3(s)     5.52e-06     5.52e-06     1.10e-02
-                      Ca[13C]O2[18O](s)     3.40e-08     3.40e-08     6.80e-05
-                      Ca[13C]O[18O]2(s)     6.98e-11     6.98e-11     1.40e-07
-                       Ca[13C][18O]3(s)     4.77e-14     4.77e-14     9.55e-11
-                           Ca[14C]O3(s)     9.35e-19     9.35e-19     1.87e-15
-                      Ca[14C]O2[18O](s)     5.76e-21     5.76e-21     1.15e-17
-                      Ca[14C]O[18O]2(s)     1.18e-23     1.18e-23     2.36e-20
-                       Ca[14C][18O]3(s)     1.01e-27     1.00e-29     2.02e-24
+                           Ca[13C]O3(s)     5.51e-06     5.51e-06     1.10e-02
+                      Ca[13C]O2[18O](s)     3.39e-08     3.39e-08     6.78e-05
+                      Ca[13C]O[18O]2(s)     6.96e-11     6.96e-11     1.39e-07
+                       Ca[13C][18O]3(s)     4.76e-14     4.76e-14     9.52e-11
+                           Ca[14C]O3(s)     9.27e-19     9.27e-19     1.85e-15
+                      Ca[14C]O2[18O](s)     5.71e-21     5.71e-21     1.14e-17
+                      Ca[14C]O[18O]2(s)     1.17e-23     1.17e-23     2.34e-20
+                       Ca[14C][18O]3(s)     8.02e-27     7.02e-27     1.60e-23
 
 --------------------------------Isotope Ratios---------------------------------
 
             Isotope Ratio	       Ratio	    Input Units
 
-     R(18O)              	 1.99520e-03	        -4.9859  permil    
-     R(13C)              	 1.11923e-02	         1.0826  permil    
-     R(14C)              	 1.89008e-15	        0.16074  pmc       
-     R(18O) H2O(l)       	 1.99520e-03	        -4.9874  permil    
+     R(18O)              	 1.99520e-03	        -4.9855  permil    
+     R(13C)              	 1.11643e-02	        -1.4219  permil    
+     R(14C)              	 1.87306e-15	        0.15929  pmc       
+     R(18O) H2O(l)       	 1.99520e-03	        -4.9871  permil    
      R(18O) OH-          	 1.92123e-03	        -41.875  permil    
-     R(18O) H3O+         	 2.04133e-03	         18.021  permil    
-     R(13C) CO2(aq)      	 1.11122e-02	        -6.0818  permil    
-     R(14C) CO2(aq)      	 1.86311e-15	        0.15844  pmc       
+     R(18O) H3O+         	 2.04134e-03	         18.021  permil    
+     R(13C) CO2(aq)      	 1.10844e-02	        -8.5683  permil    
+     R(14C) CO2(aq)      	 1.84632e-15	        0.15702  pmc       
      R(18O) CO2(aq)      	 2.07917e-03	         36.887  permil    
-     R(18O) HCO3-        	 1.99520e-03	        -4.9874  permil    
-     R(13C) HCO3-        	 1.12089e-02	         2.5652  permil    
-     R(14C) HCO3-        	 1.89567e-15	        0.16121  pmc       
-     R(18O) CO3-2        	 1.99520e-03	        -4.9874  permil    
-     R(13C) CO3-2        	 1.11928e-02	         1.1264  permil    
-     R(14C) CO3-2        	 1.89023e-15	        0.16075  pmc       
-     R(13C) CH4(aq)      	 1.11122e-02	        -6.0818  permil    
-     R(14C) CH4(aq)      	 1.86311e-15	        0.15844  pmc       
+     R(18O) HCO3-        	 1.99520e-03	        -4.9871  permil    
+     R(13C) HCO3-        	 1.11808e-02	       0.057015  permil    
+     R(14C) HCO3-        	 1.87859e-15	        0.15976  pmc       
+     R(18O) CO3-2        	 1.99520e-03	        -4.9871  permil    
+     R(13C) CO3-2        	 1.11648e-02	        -1.3782  permil    
+     R(14C) CO3-2        	 1.87320e-15	         0.1593  pmc       
+     R(13C) CH4(aq)      	 1.10844e-02	        -8.5683  permil    
+     R(14C) CH4(aq)      	 1.84632e-15	        0.15702  pmc       
      R(18O) Calcite      	 2.05264e-03	         23.659  permil    
-     R(13C) Calcite      	 1.12311e-02	         4.5509  permil    
-     R(14C) Calcite      	 1.90318e-15	        0.16185  pmc       
+     R(13C) Calcite      	 1.12030e-02	         2.0378  permil    
+     R(14C) Calcite      	 1.88604e-15	        0.16039  pmc       
 
 --------------------------------Isotope Alphas---------------------------------
 
@@ -21535,14 +21482,14 @@ Calcite                                     5.00e-04
 Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
 Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
 Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1   -6.3283e-12             0
+Alpha 18O HCO3-/H2O(l)                            1   -6.1062e-12             0
 Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
 Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1   -1.5692e-09             0
+Alpha 18O CO3-2/H2O(l)                            1   -1.6898e-09             0
 Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
 Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
-Alpha 13C CH4(aq)/CO2(aq)                         1   -3.8858e-12             0
-Alpha 14C CH4(aq)/CO2(aq)                         1   -1.6653e-12             0
+Alpha 13C CH4(aq)/CO2(aq)                         1   -1.8874e-12             0
+Alpha 14C CH4(aq)/CO2(aq)                         1    1.9984e-12             0
 Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
 Alpha 13C Calcite/CO2(aq)                    1.0107        10.641        10.641
 Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
@@ -21553,141 +21500,141 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 
 	C                 5.840e-03   5.823e-03
 	Ca                2.451e-03   2.444e-03
-	[13C]             6.536e-05   6.517e-05
-	[14C]             1.104e-17   1.101e-17
+	[13C]             6.520e-05   6.501e-05
+	[14C]             1.094e-17   1.091e-17
 	[18O]             1.109e-01   1.106e-01
 
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.989      Charge balance
-                                       pe  =  -2.272      Adjusted to redox equilibrium
+                                       pe  =  -2.349      Adjusted to redox equilibrium
                         Activity of water  =   0.998
                  Ionic strength (mol/kgw)  =   7.138e-03
                        Mass of water (kg)  =   9.971e-01
                  Total alkalinity (eq/kg)  =   4.902e-03
                        Total CO2 (mol/kg)  =   5.840e-03
-                         Temperature (�C)  =  25.00
-                  Electrical balance (eq)  =   3.452e-13
+                         Temperature (°C)  =  25.00
+                  Electrical balance (eq)  =   3.317e-13
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
-                               Iterations  =  30
+                               Iterations  =  59
                                   Total H  = 1.110126e+02
                                   Total O  = 5.540996e+01
 
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm�/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
    H3O+            1.111e-07   1.027e-07    -6.954    -6.989    -0.034      0.00
    OH-             1.063e-07   9.713e-08    -6.973    -7.013    -0.039     (0)  
    H2O             5.556e+01   9.980e-01     1.745    -0.001     0.000     18.07
-C(-4)         4.580e-17
-   CH4             4.580e-17   4.588e-17   -16.339   -16.338     0.001     (0)  
+C(-4)         1.918e-16
+   CH4             1.918e-16   1.921e-16   -15.717   -15.716     0.001     (0)  
 C(4)          5.840e-03
    HCO3-           4.703e-03   4.303e-03    -2.328    -2.366    -0.039     (0)  
    CO2             9.958e-04   9.974e-04    -3.002    -3.001     0.001     (0)  
    CaHCO3+         9.932e-05   9.111e-05    -4.003    -4.040    -0.037     (0)  
-   HC[18O]O2-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
    HCO2[18O]-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
    HCO[18O]O-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
+   HC[18O]O2-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
    CaCO3           5.460e-06   5.469e-06    -5.263    -5.262     0.001     (0)  
-   CO[18O]         4.141e-06   4.147e-06    -5.383    -5.382     0.001     (0)  
+   CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CO3-2           2.801e-06   1.962e-06    -5.553    -5.707    -0.155     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-   HC[18O]2O-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HCO[18O]2-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
+   HC[18O]2O-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    CO2[18O]-2      1.677e-08   1.175e-08    -7.776    -7.930    -0.155     (0)  
 Ca            2.451e-03
    Ca+2            2.345e-03   1.659e-03    -2.630    -2.780    -0.150     (0)  
    CaHCO3+         9.932e-05   9.111e-05    -4.003    -4.040    -0.037     (0)  
    CaCO3           5.460e-06   5.469e-06    -5.263    -5.262     0.001     (0)  
-   CaH[13C]O3+     1.113e-06   1.021e-06    -5.953    -5.991    -0.037     (0)  
+   CaH[13C]O3+     1.110e-06   1.019e-06    -5.954    -5.992    -0.037     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   Ca[13C]O3       6.112e-08   6.122e-08    -7.214    -7.213     0.001     (0)  
+   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   Ca[13C]O3       6.096e-08   6.107e-08    -7.215    -7.214     0.001     (0)  
    CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-H(0)          5.224e-13
-   H2              2.612e-13   2.616e-13   -12.583   -12.582     0.001     (0)  
+H(0)          7.473e-13
+   H2              3.736e-13   3.743e-13   -12.428   -12.427     0.001     (0)  
 O(0)          0.000e+00
-   O2              0.000e+00   0.000e+00   -67.218   -67.217     0.001     (0)  
-   O[18O]          0.000e+00   0.000e+00   -69.617   -69.616     0.001     (0)  
-[13C](-4)     5.090e-19
-   [13C]H4         5.090e-19   5.098e-19   -18.293   -18.293     0.001     (0)  
-[13C](4)      6.536e-05
-   H[13C]O3-       5.272e-05   4.823e-05    -4.278    -4.317    -0.039     (0)  
-   [13C]O2         1.107e-05   1.108e-05    -4.956    -4.955     0.001     (0)  
-   CaH[13C]O3+     1.113e-06   1.021e-06    -5.953    -5.991    -0.037     (0)  
-   H[13C][18O]O2-   1.052e-07   9.623e-08    -6.978    -7.017    -0.039     (0)  
-   H[13C]O2[18O]-   1.052e-07   9.623e-08    -6.978    -7.017    -0.039     (0)  
-   H[13C]O[18O]O-   1.052e-07   9.623e-08    -6.978    -7.017    -0.039     (0)  
-   Ca[13C]O3       6.112e-08   6.122e-08    -7.214    -7.213     0.001     (0)  
-   [13C]O[18O]     4.601e-08   4.609e-08    -7.337    -7.336     0.001     (0)  
-   [13C]O3-2       3.135e-08   2.196e-08    -7.504    -7.658    -0.155     (0)  
-   CaH[13C]O[18O]O+   2.221e-09   2.038e-09    -8.653    -8.691    -0.037     (0)  
-   CaH[13C][18O]O2+   2.221e-09   2.038e-09    -8.653    -8.691    -0.037     (0)  
-   CaH[13C]O2[18O]+   2.221e-09   2.038e-09    -8.653    -8.691    -0.037     (0)  
-   Ca[13C]O2[18O]   3.658e-10   3.664e-10    -9.437    -9.436     0.001     (0)  
-   H[13C][18O]O[18O]-   2.099e-10   1.920e-10    -9.678    -9.717    -0.039     (0)  
-   H[13C]O[18O]2-   2.099e-10   1.920e-10    -9.678    -9.717    -0.039     (0)  
-   H[13C][18O]2O-   2.099e-10   1.920e-10    -9.678    -9.717    -0.039     (0)  
-   [13C]O2[18O]-2   1.877e-10   1.315e-10    -9.727    -9.881    -0.155     (0)  
-[14C](-4)     8.534e-32
-   [14C]H4         8.534e-32   8.548e-32   -31.069   -31.068     0.001     (0)  
-[14C](4)      1.104e-17
-   H[14C]O3-       8.916e-18   8.157e-18   -17.050   -17.088    -0.039     (0)  
-   [14C]O2         1.855e-18   1.858e-18   -17.732   -17.731     0.001     (0)  
-   CaH[14C]O3+     1.883e-19   1.727e-19   -18.725   -18.763    -0.037     (0)  
-   H[14C][18O]O2-   1.779e-20   1.627e-20   -19.750   -19.788    -0.039     (0)  
-   H[14C]O2[18O]-   1.779e-20   1.627e-20   -19.750   -19.788    -0.039     (0)  
-   H[14C]O[18O]O-   1.779e-20   1.627e-20   -19.750   -19.788    -0.039     (0)  
-   Ca[14C]O3       1.032e-20   1.034e-20   -19.986   -19.986     0.001     (0)  
-   [14C]O[18O]     7.715e-21   7.727e-21   -20.113   -20.112     0.001     (0)  
-   [14C]O3-2       5.295e-21   3.709e-21   -20.276   -20.431    -0.155     (0)  
-   CaH[14C]O[18O]O+   3.756e-22   3.446e-22   -21.425   -21.463    -0.037     (0)  
-   CaH[14C]O2[18O]+   3.756e-22   3.446e-22   -21.425   -21.463    -0.037     (0)  
-   CaH[14C][18O]O2+   3.756e-22   3.446e-22   -21.425   -21.463    -0.037     (0)  
-   Ca[14C]O2[18O]   6.178e-23   6.188e-23   -22.209   -22.208     0.001     (0)  
-   H[14C]O[18O]2-   3.549e-23   3.247e-23   -22.450   -22.489    -0.039     (0)  
-   H[14C][18O]O[18O]-   3.549e-23   3.247e-23   -22.450   -22.489    -0.039     (0)  
-   H[14C][18O]2O-   3.549e-23   3.247e-23   -22.450   -22.489    -0.039     (0)  
-   [14C]O2[18O]-2   3.169e-23   2.220e-23   -22.499   -22.654    -0.155     (0)  
+   O2              0.000e+00   0.000e+00   -67.529   -67.528     0.001     (0)  
+   O[18O]          0.000e+00   0.000e+00   -69.928   -69.927     0.001     (0)  
+[13C](-4)     2.126e-18
+   [13C]H4         2.126e-18   2.130e-18   -17.672   -17.672     0.001     (0)  
+[13C](4)      6.520e-05
+   H[13C]O3-       5.259e-05   4.811e-05    -4.279    -4.318    -0.039     (0)  
+   [13C]O2         1.104e-05   1.106e-05    -4.957    -4.956     0.001     (0)  
+   CaH[13C]O3+     1.110e-06   1.019e-06    -5.954    -5.992    -0.037     (0)  
+   H[13C]O2[18O]-   1.049e-07   9.599e-08    -6.979    -7.018    -0.039     (0)  
+   H[13C]O[18O]O-   1.049e-07   9.599e-08    -6.979    -7.018    -0.039     (0)  
+   H[13C][18O]O2-   1.049e-07   9.599e-08    -6.979    -7.018    -0.039     (0)  
+   Ca[13C]O3       6.096e-08   6.107e-08    -7.215    -7.214     0.001     (0)  
+   [13C]O[18O]     4.590e-08   4.597e-08    -7.338    -7.337     0.001     (0)  
+   [13C]O3-2       3.127e-08   2.191e-08    -7.505    -7.659    -0.155     (0)  
+   CaH[13C]O2[18O]+   2.216e-09   2.032e-09    -8.654    -8.692    -0.037     (0)  
+   CaH[13C]O[18O]O+   2.216e-09   2.032e-09    -8.654    -8.692    -0.037     (0)  
+   CaH[13C][18O]O2+   2.216e-09   2.032e-09    -8.654    -8.692    -0.037     (0)  
+   Ca[13C]O2[18O]   3.649e-10   3.655e-10    -9.438    -9.437     0.001     (0)  
+   H[13C]O[18O]2-   2.093e-10   1.915e-10    -9.679    -9.718    -0.039     (0)  
+   H[13C][18O]2O-   2.093e-10   1.915e-10    -9.679    -9.718    -0.039     (0)  
+   H[13C][18O]O[18O]-   2.093e-10   1.915e-10    -9.679    -9.718    -0.039     (0)  
+   [13C]O2[18O]-2   1.872e-10   1.311e-10    -9.728    -9.882    -0.155     (0)  
+[14C](-4)     3.542e-31
+   [14C]H4         3.542e-31   3.547e-31   -30.451   -30.450     0.001     (0)  
+[14C](4)      1.094e-17
+   H[14C]O3-       8.836e-18   8.084e-18   -17.054   -17.092    -0.039     (0)  
+   [14C]O2         1.839e-18   1.842e-18   -17.736   -17.735     0.001     (0)  
+   CaH[14C]O3+     1.866e-19   1.712e-19   -18.729   -18.767    -0.037     (0)  
+   H[14C]O2[18O]-   1.763e-20   1.613e-20   -19.754   -19.792    -0.039     (0)  
+   H[14C]O[18O]O-   1.763e-20   1.613e-20   -19.754   -19.792    -0.039     (0)  
+   H[14C][18O]O2-   1.763e-20   1.613e-20   -19.754   -19.792    -0.039     (0)  
+   Ca[14C]O3       1.023e-20   1.025e-20   -19.990   -19.989     0.001     (0)  
+   [14C]O[18O]     7.645e-21   7.658e-21   -20.117   -20.116     0.001     (0)  
+   [14C]O3-2       5.247e-21   3.676e-21   -20.280   -20.435    -0.155     (0)  
+   CaH[14C]O2[18O]+   3.723e-22   3.415e-22   -21.429   -21.467    -0.037     (0)  
+   CaH[14C]O[18O]O+   3.723e-22   3.415e-22   -21.429   -21.467    -0.037     (0)  
+   CaH[14C][18O]O2+   3.723e-22   3.415e-22   -21.429   -21.467    -0.037     (0)  
+   Ca[14C]O2[18O]   6.122e-23   6.132e-23   -22.213   -22.212     0.001     (0)  
+   H[14C]O[18O]2-   3.517e-23   3.218e-23   -22.454   -22.492    -0.039     (0)  
+   H[14C][18O]2O-   3.517e-23   3.218e-23   -22.454   -22.492    -0.039     (0)  
+   H[14C][18O]O[18O]-   3.517e-23   3.218e-23   -22.454   -22.492    -0.039     (0)  
+   [14C]O2[18O]-2   3.141e-23   2.200e-23   -22.503   -22.658    -0.155     (0)  
 [18O](-2)     1.109e-01
    H2[18O]         1.108e-01   1.991e-03    -0.955    -2.701    -1.746     (0)  
-   HCO[18O]O-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
    HCO2[18O]-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
+   HCO[18O]O-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
    HC[18O]O2-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
-   CO[18O]         4.141e-06   4.147e-06    -5.383    -5.382     0.001     (0)  
+   CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
 [18O](0)      0.000e+00
-   O[18O]          0.000e+00   0.000e+00   -69.617   -69.616     0.001     (0)  
-   [18O]2          0.000e+00   0.000e+00   -72.618   -72.617     0.001     (0)  
+   O[18O]          0.000e+00   0.000e+00   -69.928   -69.927     0.001     (0)  
+   [18O]2          0.000e+00   0.000e+00   -72.929   -72.928     0.001     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
   [13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
-  [13C]H4(g)      -15.43    -18.29   -2.86  [13C]H4
+  [13C]H4(g)      -14.81    -17.67   -2.86  [13C]H4
   [13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
   [13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
   [14C][18O]2(g)  -21.63    -23.13   -1.50  [14C][18O]2
-  [14C]H4(g)      -28.21    -31.07   -2.86  [14C]H4
-  [14C]O2(g)      -16.26    -17.73   -1.47  [14C]O2
-  [14C]O[18O](g)  -18.64    -20.43   -1.79  [14C]O[18O]
-  [18O]2(g)       -70.33    -72.62   -2.29  [18O]2
+  [14C]H4(g)      -27.59    -30.45   -2.86  [14C]H4
+  [14C]O2(g)      -16.27    -17.73   -1.47  [14C]O2
+  [14C]O[18O](g)  -18.65    -20.43   -1.79  [14C]O[18O]
+  [18O]2(g)       -70.64    -72.93   -2.29  [18O]2
   C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
   Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
   Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
   Ca[13C]O3(s)     -1.96      6.24    8.20  Ca[13C]O3
   Ca[13C]O[18O]2(s)  -6.86      0.84    7.69  Ca[13C]O[18O]2
-  Ca[14C][18O]3(s) -22.79    -14.64    8.15  Ca[14C][18O]3
+  Ca[14C][18O]3(s) -22.80    -14.64    8.15  Ca[14C][18O]3
   Ca[14C]O2[18O](s) -16.94     -9.24    7.70  Ca[14C]O2[18O]
   Ca[14C]O3(s)    -14.73     -6.54    8.19  Ca[14C]O3
   Ca[14C]O[18O]2(s) -19.63    -11.94    7.69  Ca[14C]O[18O]2
@@ -21695,14 +21642,14 @@ O(0)          0.000e+00
   CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
   CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
   Calcite          -0.01     -8.49   -8.48  CaCO3
-  CH4(g)          -13.48    -16.34   -2.86  CH4
+  CH4(g)          -12.86    -15.72   -2.86  CH4
   CO2(g)           -1.53     -3.00   -1.47  CO2
   CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-  H2(g)            -9.43    -12.58   -3.15  H2
+  H2(g)            -9.28    -12.43   -3.15  H2
   H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
   H2O(g)           -1.51     -0.00    1.51  H2O
-  O2(g)           -64.32    -67.22   -2.89  O2
-  O[18O](g)       -67.02    -69.92   -2.89  O[18O]
+  O2(g)           -64.64    -67.53   -2.89  O2
+  O[18O](g)       -67.34    -70.23   -2.89  O[18O]
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -21726,6 +21673,12 @@ Beginning of batch-reaction calculations.
 
 Reaction step 1.
 
+WARNING: Maximum iterations exceeded, 100
+
+WARNING: Numerical method failed with this set of convergence parameters.
+
+WARNING: Trying reduced tolerance 1e-16 ...
+
 Using solution 1.	Solution after simulation 84.
 Using solid solution assemblage 1.	With [14C]
 Using reaction 1.	
@@ -21768,39 +21721,39 @@ Calcite                                     5.00e-04
                           CaCO2[18O](s)     3.03e-06     3.03e-06     6.05e-03
                           CaCO[18O]2(s)     6.21e-09     6.21e-09     1.24e-05
                            CaC[18O]3(s)     4.25e-12     4.25e-12     8.50e-09
-                           Ca[13C]O3(s)     5.52e-06     5.52e-06     1.10e-02
-                      Ca[13C]O2[18O](s)     3.40e-08     3.40e-08     6.80e-05
-                      Ca[13C]O[18O]2(s)     6.97e-11     6.97e-11     1.39e-07
-                       Ca[13C][18O]3(s)     4.77e-14     4.77e-14     9.54e-11
-                           Ca[14C]O3(s)     8.62e-19     8.62e-19     1.72e-15
-                      Ca[14C]O2[18O](s)     1.01e-27     1.01e-29     2.02e-24
-                      Ca[14C]O[18O]2(s)     1.09e-23     1.09e-23     2.18e-20
-                       Ca[14C][18O]3(s)     1.01e-27     1.00e-29     2.02e-24
+                           Ca[13C]O3(s)     5.51e-06     5.51e-06     1.10e-02
+                      Ca[13C]O2[18O](s)     3.39e-08     3.39e-08     6.78e-05
+                      Ca[13C]O[18O]2(s)     6.96e-11     6.96e-11     1.39e-07
+                       Ca[13C][18O]3(s)     4.76e-14     4.76e-14     9.52e-11
+                           Ca[14C]O3(s)     8.54e-19     8.54e-19     1.71e-15
+                      Ca[14C]O2[18O](s)     5.26e-21     5.26e-21     1.05e-17
+                      Ca[14C]O[18O]2(s)     1.08e-23     1.08e-23     2.16e-20
+                       Ca[14C][18O]3(s)     7.38e-27     6.38e-27     1.48e-23
 
 --------------------------------Isotope Ratios---------------------------------
 
             Isotope Ratio	       Ratio	    Input Units
 
-     R(18O)              	 1.99520e-03	        -4.9857  permil    
-     R(13C)              	 1.11901e-02	        0.88857  permil    
-     R(14C)              	 1.74203e-15	        0.14815  pmc       
-     R(18O) H2O(l)       	 1.99520e-03	        -4.9873  permil    
-     R(18O) OH-          	 1.92123e-03	        -41.875  permil    
+     R(18O)              	 1.99520e-03	        -4.9854  permil    
+     R(13C)              	 1.11643e-02	        -1.4192  permil    
+     R(14C)              	 1.72551e-15	        0.14674  pmc       
+     R(18O) H2O(l)       	 1.99520e-03	        -4.9869  permil    
+     R(18O) OH-          	 1.92123e-03	        -41.874  permil    
      R(18O) H3O+         	 2.04134e-03	         18.021  permil    
-     R(13C) CO2(aq)      	 1.11101e-02	        -6.2744  permil    
-     R(14C) CO2(aq)      	 1.71717e-15	        0.14603  pmc       
+     R(13C) CO2(aq)      	 1.10844e-02	        -8.5657  permil    
+     R(14C) CO2(aq)      	 1.70089e-15	        0.14465  pmc       
      R(18O) CO2(aq)      	 2.07917e-03	         36.887  permil    
-     R(18O) HCO3-        	 1.99520e-03	        -4.9873  permil    
-     R(13C) HCO3-        	 1.12067e-02	         2.3709  permil    
-     R(14C) HCO3-        	 1.74718e-15	        0.14858  pmc       
-     R(18O) CO3-2        	 1.99520e-03	        -4.9873  permil    
-     R(13C) CO3-2        	 1.11906e-02	        0.93243  permil    
-     R(14C) CO3-2        	 1.74217e-15	        0.14816  pmc       
-     R(13C) CH4(aq)      	 1.11101e-02	        -6.2744  permil    
-     R(14C) CH4(aq)      	 1.71717e-15	        0.14603  pmc       
-     R(18O) Calcite      	 2.05264e-03	         23.659  permil    
-     R(13C) Calcite      	 1.12289e-02	         4.3563  permil    
-     R(14C) Calcite      	 1.74337e-15	        0.14826  pmc       
+     R(18O) HCO3-        	 1.99520e-03	        -4.9869  permil    
+     R(13C) HCO3-        	 1.11809e-02	       0.059689  permil    
+     R(14C) HCO3-        	 1.73061e-15	        0.14717  pmc       
+     R(18O) CO3-2        	 1.99520e-03	        -4.9869  permil    
+     R(13C) CO3-2        	 1.11648e-02	        -1.3755  permil    
+     R(14C) CO3-2        	 1.72565e-15	        0.14675  pmc       
+     R(13C) CH4(aq)      	 1.10844e-02	        -8.5657  permil    
+     R(14C) CH4(aq)      	 1.70089e-15	        0.14465  pmc       
+     R(18O) Calcite      	 2.05264e-03	          23.66  permil    
+     R(13C) Calcite      	 1.12030e-02	         2.0405  permil    
+     R(14C) Calcite      	 1.73747e-15	        0.14776  pmc       
 
 --------------------------------Isotope Alphas---------------------------------
 
@@ -21811,17 +21764,17 @@ Calcite                                     5.00e-04
 Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
 Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
 Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1   -3.2196e-12             0
+Alpha 18O HCO3-/H2O(l)                            1   -2.2204e-13             0
 Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
 Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1   -1.6811e-09             0
+Alpha 18O CO3-2/H2O(l)                            1   -1.7969e-09             0
 Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
 Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
-Alpha 13C CH4(aq)/CO2(aq)                         1   -1.1102e-12             0
-Alpha 14C CH4(aq)/CO2(aq)                         1   -3.1086e-12             0
+Alpha 13C CH4(aq)/CO2(aq)                         1   -1.2101e-11             0
+Alpha 14C CH4(aq)/CO2(aq)                         1   -5.9952e-12             0
 Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
 Alpha 13C Calcite/CO2(aq)                    1.0107        10.641        10.641
-Alpha 14C Calcite/CO2(aq)                    1.0153        15.143        21.282
+Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 
 -----------------------------Solution composition------------------------------
 
@@ -21829,36 +21782,36 @@ Alpha 14C Calcite/CO2(aq)                    1.0153        15.143        21.282
 
 	C                 5.840e-03   5.823e-03
 	Ca                2.451e-03   2.444e-03
-	[13C]             6.535e-05   6.516e-05
-	[14C]             1.017e-17   1.014e-17
+	[13C]             6.520e-05   6.501e-05
+	[14C]             1.008e-17   1.005e-17
 	[18O]             1.109e-01   1.106e-01
 
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.989      Charge balance
-                                       pe  =  -2.294      Adjusted to redox equilibrium
+                                       pe  =  -2.340      Adjusted to redox equilibrium
                         Activity of water  =   0.998
                  Ionic strength (mol/kgw)  =   7.138e-03
                        Mass of water (kg)  =   9.971e-01
                  Total alkalinity (eq/kg)  =   4.902e-03
                        Total CO2 (mol/kg)  =   5.840e-03
-                         Temperature (�C)  =  25.00
-                  Electrical balance (eq)  =   3.452e-13
+                         Temperature (°C)  =  25.00
+                  Electrical balance (eq)  =   3.317e-13
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
-                               Iterations  =  48
+                               Iterations  = 111 (212 overall)
                                   Total H  = 1.110126e+02
                                   Total O  = 5.540996e+01
 
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm�/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
    H3O+            1.111e-07   1.027e-07    -6.954    -6.989    -0.034      0.00
    OH-             1.063e-07   9.713e-08    -6.973    -7.013    -0.039     (0)  
    H2O             5.556e+01   9.980e-01     1.745    -0.001     0.000     18.07
-C(-4)         6.883e-17
-   CH4             6.883e-17   6.895e-17   -16.162   -16.161     0.001     (0)  
+C(-4)         1.604e-16
+   CH4             1.604e-16   1.607e-16   -15.795   -15.794     0.001     (0)  
 C(4)          5.840e-03
    HCO3-           4.703e-03   4.303e-03    -2.328    -2.366    -0.039     (0)  
    CO2             9.958e-04   9.974e-04    -3.002    -3.001     0.001     (0)  
@@ -21873,112 +21826,112 @@ C(4)          5.840e-03
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-   HC[18O]2O-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HCO[18O]2-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
+   HC[18O]2O-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    CO2[18O]-2      1.677e-08   1.175e-08    -7.776    -7.930    -0.155     (0)  
 Ca            2.451e-03
    Ca+2            2.345e-03   1.659e-03    -2.630    -2.780    -0.150     (0)  
    CaHCO3+         9.932e-05   9.111e-05    -4.003    -4.040    -0.037     (0)  
    CaCO3           5.460e-06   5.469e-06    -5.263    -5.262     0.001     (0)  
-   CaH[13C]O3+     1.113e-06   1.021e-06    -5.953    -5.991    -0.037     (0)  
+   CaH[13C]O3+     1.110e-06   1.019e-06    -5.954    -5.992    -0.037     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   Ca[13C]O3       6.110e-08   6.120e-08    -7.214    -7.213     0.001     (0)  
+   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   Ca[13C]O3       6.097e-08   6.107e-08    -7.215    -7.214     0.001     (0)  
    CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-H(0)          5.784e-13
-   H2              2.892e-13   2.897e-13   -12.539   -12.538     0.001     (0)  
+H(0)          7.146e-13
+   H2              3.573e-13   3.579e-13   -12.447   -12.446     0.001     (0)  
 O(0)          0.000e+00
-   O2              0.000e+00   0.000e+00   -67.306   -67.306     0.001     (0)  
-   O[18O]          0.000e+00   0.000e+00   -69.705   -69.705     0.001     (0)  
-[13C](-4)     7.647e-19
-   [13C]H4         7.647e-19   7.660e-19   -18.116   -18.116     0.001     (0)  
-[13C](4)      6.535e-05
-   H[13C]O3-       5.271e-05   4.822e-05    -4.278    -4.317    -0.039     (0)  
-   [13C]O2         1.106e-05   1.108e-05    -4.956    -4.955     0.001     (0)  
-   CaH[13C]O3+     1.113e-06   1.021e-06    -5.953    -5.991    -0.037     (0)  
-   H[13C]O2[18O]-   1.052e-07   9.621e-08    -6.978    -7.017    -0.039     (0)  
-   H[13C]O[18O]O-   1.052e-07   9.621e-08    -6.978    -7.017    -0.039     (0)  
-   H[13C][18O]O2-   1.052e-07   9.621e-08    -6.978    -7.017    -0.039     (0)  
-   Ca[13C]O3       6.110e-08   6.120e-08    -7.214    -7.213     0.001     (0)  
-   [13C]O[18O]     4.600e-08   4.608e-08    -7.337    -7.336     0.001     (0)  
-   [13C]O3-2       3.135e-08   2.196e-08    -7.504    -7.658    -0.155     (0)  
-   CaH[13C][18O]O2+   2.221e-09   2.037e-09    -8.654    -8.691    -0.037     (0)  
-   CaH[13C]O2[18O]+   2.221e-09   2.037e-09    -8.654    -8.691    -0.037     (0)  
-   CaH[13C]O[18O]O+   2.221e-09   2.037e-09    -8.654    -8.691    -0.037     (0)  
-   Ca[13C]O2[18O]   3.657e-10   3.663e-10    -9.437    -9.436     0.001     (0)  
-   H[13C][18O]O[18O]-   2.098e-10   1.920e-10    -9.678    -9.717    -0.039     (0)  
-   H[13C]O[18O]2-   2.098e-10   1.920e-10    -9.678    -9.717    -0.039     (0)  
-   H[13C][18O]2O-   2.098e-10   1.920e-10    -9.678    -9.717    -0.039     (0)  
-   [13C]O2[18O]-2   1.876e-10   1.314e-10    -9.727    -9.881    -0.155     (0)  
-[14C](-4)     1.182e-31
-   [14C]H4         1.182e-31   1.184e-31   -30.927   -30.927     0.001     (0)  
-[14C](4)      1.017e-17
-   H[14C]O3-       8.218e-18   7.518e-18   -17.085   -17.124    -0.039     (0)  
-   [14C]O2         1.710e-18   1.713e-18   -17.767   -17.766     0.001     (0)  
-   CaH[14C]O3+     1.735e-19   1.592e-19   -18.761   -18.798    -0.037     (0)  
-   H[14C][18O]O2-   1.640e-20   1.500e-20   -19.785   -19.824    -0.039     (0)  
-   H[14C]O2[18O]-   1.640e-20   1.500e-20   -19.785   -19.824    -0.039     (0)  
-   H[14C]O[18O]O-   1.640e-20   1.500e-20   -19.785   -19.824    -0.039     (0)  
-   Ca[14C]O3       9.513e-21   9.528e-21   -20.022   -20.021     0.001     (0)  
-   [14C]O[18O]     7.110e-21   7.122e-21   -20.148   -20.147     0.001     (0)  
-   [14C]O3-2       4.880e-21   3.419e-21   -20.312   -20.466    -0.155     (0)  
-   CaH[14C]O[18O]O+   3.462e-22   3.176e-22   -21.461   -21.498    -0.037     (0)  
-   CaH[14C]O2[18O]+   3.462e-22   3.176e-22   -21.461   -21.498    -0.037     (0)  
-   CaH[14C][18O]O2+   3.462e-22   3.176e-22   -21.461   -21.498    -0.037     (0)  
-   Ca[14C]O2[18O]   5.694e-23   5.703e-23   -22.245   -22.244     0.001     (0)  
-   H[14C][18O]O[18O]-   3.271e-23   2.993e-23   -22.485   -22.524    -0.039     (0)  
-   H[14C][18O]2O-   3.271e-23   2.993e-23   -22.485   -22.524    -0.039     (0)  
-   H[14C]O[18O]2-   3.271e-23   2.993e-23   -22.485   -22.524    -0.039     (0)  
-   [14C]O2[18O]-2   2.921e-23   2.046e-23   -22.534   -22.689    -0.155     (0)  
+   O2              0.000e+00   0.000e+00   -67.490   -67.489     0.001     (0)  
+   O[18O]          0.000e+00   0.000e+00   -69.889   -69.888     0.001     (0)  
+[13C](-4)     1.778e-18
+   [13C]H4         1.778e-18   1.781e-18   -17.750   -17.749     0.001     (0)  
+[13C](4)      6.520e-05
+   H[13C]O3-       5.259e-05   4.811e-05    -4.279    -4.318    -0.039     (0)  
+   [13C]O2         1.104e-05   1.106e-05    -4.957    -4.956     0.001     (0)  
+   CaH[13C]O3+     1.110e-06   1.019e-06    -5.954    -5.992    -0.037     (0)  
+   H[13C]O2[18O]-   1.049e-07   9.599e-08    -6.979    -7.018    -0.039     (0)  
+   H[13C]O[18O]O-   1.049e-07   9.599e-08    -6.979    -7.018    -0.039     (0)  
+   H[13C][18O]O2-   1.049e-07   9.599e-08    -6.979    -7.018    -0.039     (0)  
+   Ca[13C]O3       6.097e-08   6.107e-08    -7.215    -7.214     0.001     (0)  
+   [13C]O[18O]     4.590e-08   4.597e-08    -7.338    -7.337     0.001     (0)  
+   [13C]O3-2       3.127e-08   2.191e-08    -7.505    -7.659    -0.155     (0)  
+   CaH[13C]O2[18O]+   2.216e-09   2.032e-09    -8.654    -8.692    -0.037     (0)  
+   CaH[13C]O[18O]O+   2.216e-09   2.032e-09    -8.654    -8.692    -0.037     (0)  
+   CaH[13C][18O]O2+   2.216e-09   2.032e-09    -8.654    -8.692    -0.037     (0)  
+   Ca[13C]O2[18O]   3.649e-10   3.655e-10    -9.438    -9.437     0.001     (0)  
+   H[13C]O[18O]2-   2.093e-10   1.915e-10    -9.679    -9.718    -0.039     (0)  
+   H[13C][18O]2O-   2.093e-10   1.915e-10    -9.679    -9.718    -0.039     (0)  
+   H[13C][18O]O[18O]-   2.093e-10   1.915e-10    -9.679    -9.718    -0.039     (0)  
+   [13C]O2[18O]-2   1.872e-10   1.311e-10    -9.728    -9.882    -0.155     (0)  
+[14C](-4)     2.729e-31
+   [14C]H4         2.729e-31   2.733e-31   -30.564   -30.563     0.001     (0)  
+[14C](4)      1.008e-17
+   H[14C]O3-       8.140e-18   7.447e-18   -17.089   -17.128    -0.039     (0)  
+   [14C]O2         1.694e-18   1.697e-18   -17.771   -17.770     0.001     (0)  
+   CaH[14C]O3+     1.719e-19   1.577e-19   -18.765   -18.802    -0.037     (0)  
+   H[14C]O2[18O]-   1.624e-20   1.486e-20   -19.789   -19.828    -0.039     (0)  
+   H[14C]O[18O]O-   1.624e-20   1.486e-20   -19.789   -19.828    -0.039     (0)  
+   H[14C][18O]O2-   1.624e-20   1.486e-20   -19.789   -19.828    -0.039     (0)  
+   Ca[14C]O3       9.423e-21   9.438e-21   -20.026   -20.025     0.001     (0)  
+   [14C]O[18O]     7.043e-21   7.055e-21   -20.152   -20.152     0.001     (0)  
+   [14C]O3-2       4.834e-21   3.386e-21   -20.316   -20.470    -0.155     (0)  
+   CaH[14C]O2[18O]+   3.429e-22   3.146e-22   -21.465   -21.502    -0.037     (0)  
+   CaH[14C]O[18O]O+   3.429e-22   3.146e-22   -21.465   -21.502    -0.037     (0)  
+   CaH[14C][18O]O2+   3.429e-22   3.146e-22   -21.465   -21.502    -0.037     (0)  
+   Ca[14C]O2[18O]   5.640e-23   5.649e-23   -22.249   -22.248     0.001     (0)  
+   H[14C]O[18O]2-   3.240e-23   2.964e-23   -22.489   -22.528    -0.039     (0)  
+   H[14C][18O]2O-   3.240e-23   2.964e-23   -22.489   -22.528    -0.039     (0)  
+   H[14C][18O]O[18O]-   3.240e-23   2.964e-23   -22.489   -22.528    -0.039     (0)  
+   [14C]O2[18O]-2   2.893e-23   2.027e-23   -22.539   -22.693    -0.155     (0)  
 [18O](-2)     1.109e-01
    H2[18O]         1.108e-01   1.991e-03    -0.955    -2.701    -1.746     (0)  
-   HCO[18O]O-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
    HCO2[18O]-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
+   HCO[18O]O-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
    HC[18O]O2-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
 [18O](0)      0.000e+00
-   O[18O]          0.000e+00   0.000e+00   -69.705   -69.705     0.001     (0)  
-   [18O]2          0.000e+00   0.000e+00   -72.706   -72.706     0.001     (0)  
+   O[18O]          0.000e+00   0.000e+00   -69.889   -69.888     0.001     (0)  
+   [18O]2          0.000e+00   0.000e+00   -72.890   -72.889     0.001     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
   [13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
-  [13C]H4(g)      -15.26    -18.12   -2.86  [13C]H4
+  [13C]H4(g)      -14.89    -17.75   -2.86  [13C]H4
   [13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
   [13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
-  [14C][18O]2(g)  -21.66    -23.17   -1.50  [14C][18O]2
-  [14C]H4(g)      -28.07    -30.93   -2.86  [14C]H4
+  [14C][18O]2(g)  -21.67    -23.17   -1.50  [14C][18O]2
+  [14C]H4(g)      -27.70    -30.56   -2.86  [14C]H4
   [14C]O2(g)      -16.30    -17.77   -1.47  [14C]O2
   [14C]O[18O](g)  -18.68    -20.47   -1.79  [14C]O[18O]
-  [18O]2(g)       -70.42    -72.71   -2.29  [18O]2
+  [18O]2(g)       -70.60    -72.89   -2.29  [18O]2
   C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
   Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
   Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
   Ca[13C]O3(s)     -1.96      6.24    8.20  Ca[13C]O3
   Ca[13C]O[18O]2(s)  -6.86      0.84    7.69  Ca[13C]O[18O]2
-  Ca[14C][18O]3(s) -22.83    -14.67    8.15  Ca[14C][18O]3
-  Ca[14C]O2[18O](s) -16.97     -9.27    7.70  Ca[14C]O2[18O]
-  Ca[14C]O3(s)    -14.76     -6.57    8.19  Ca[14C]O3
-  Ca[14C]O[18O]2(s) -19.66    -11.97    7.69  Ca[14C]O[18O]2
+  Ca[14C][18O]3(s) -22.83    -14.68    8.15  Ca[14C][18O]3
+  Ca[14C]O2[18O](s) -16.98     -9.28    7.70  Ca[14C]O2[18O]
+  Ca[14C]O3(s)    -14.77     -6.58    8.19  Ca[14C]O3
+  Ca[14C]O[18O]2(s) -19.67    -11.98    7.69  Ca[14C]O[18O]2
   CaC[18O]3(s)     -8.07      0.09    8.16  CaC[18O]3
   CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
   CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
   Calcite          -0.01     -8.49   -8.48  CaCO3
-  CH4(g)          -13.30    -16.16   -2.86  CH4
+  CH4(g)          -12.93    -15.79   -2.86  CH4
   CO2(g)           -1.53     -3.00   -1.47  CO2
   CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-  H2(g)            -9.39    -12.54   -3.15  H2
+  H2(g)            -9.30    -12.45   -3.15  H2
   H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
   H2O(g)           -1.51     -0.00    1.51  H2O
-  O2(g)           -64.41    -67.31   -2.89  O2
-  O[18O](g)       -67.11    -70.01   -2.89  O[18O]
+  O2(g)           -64.60    -67.49   -2.89  O2
+  O[18O](g)       -67.30    -70.19   -2.89  O[18O]
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -22002,12 +21955,6 @@ Beginning of batch-reaction calculations.
 
 Reaction step 1.
 
-WARNING: Maximum iterations exceeded, 100
-
-WARNING: Numerical method failed with this set of convergence parameters.
-
-WARNING: Trying reduced tolerance 1e-16 ...
-
 Using solution 1.	Solution after simulation 85.
 Using solid solution assemblage 1.	With [14C]
 Using reaction 1.	
@@ -22050,39 +21997,39 @@ Calcite                                     5.00e-04
                           CaCO2[18O](s)     3.03e-06     3.03e-06     6.05e-03
                           CaCO[18O]2(s)     6.21e-09     6.21e-09     1.24e-05
                            CaC[18O]3(s)     4.25e-12     4.25e-12     8.50e-09
-                           Ca[13C]O3(s)     5.52e-06     5.52e-06     1.10e-02
-                      Ca[13C]O2[18O](s)     3.40e-08     3.40e-08     6.79e-05
-                      Ca[13C]O[18O]2(s)     6.97e-11     6.97e-11     1.39e-07
-                       Ca[13C][18O]3(s)     4.77e-14     4.77e-14     9.54e-11
-                           Ca[14C]O3(s)     7.94e-19     7.94e-19     1.59e-15
-                      Ca[14C]O2[18O](s)     4.89e-21     4.89e-21     9.78e-18
-                      Ca[14C]O[18O]2(s)     1.00e-23     1.00e-23     2.01e-20
-                       Ca[14C][18O]3(s)     1.01e-27     1.01e-29     2.02e-24
+                           Ca[13C]O3(s)     5.51e-06     5.51e-06     1.10e-02
+                      Ca[13C]O2[18O](s)     3.39e-08     3.39e-08     6.78e-05
+                      Ca[13C]O[18O]2(s)     6.96e-11     6.96e-11     1.39e-07
+                       Ca[13C][18O]3(s)     4.76e-14     4.76e-14     9.52e-11
+                           Ca[14C]O3(s)     7.87e-19     7.87e-19     1.57e-15
+                      Ca[14C]O2[18O](s)     4.84e-21     4.84e-21     9.69e-18
+                      Ca[14C]O[18O]2(s)     9.94e-24     9.94e-24     1.99e-20
+                       Ca[14C][18O]3(s)     6.80e-27     5.80e-27     1.36e-23
 
 --------------------------------Isotope Ratios---------------------------------
 
             Isotope Ratio	       Ratio	    Input Units
 
-     R(18O)              	 1.99520e-03	        -4.9856  permil    
-     R(13C)              	 1.11881e-02	        0.70981  permil    
-     R(14C)              	 1.60481e-15	        0.13648  pmc       
-     R(18O) H2O(l)       	 1.99520e-03	        -4.9871  permil    
-     R(18O) OH-          	 1.92123e-03	        -41.875  permil    
+     R(18O)              	 1.99520e-03	        -4.9853  permil    
+     R(13C)              	 1.11644e-02	        -1.4168  permil    
+     R(14C)              	 1.58959e-15	        0.13518  pmc       
+     R(18O) H2O(l)       	 1.99520e-03	        -4.9868  permil    
+     R(18O) OH-          	 1.92123e-03	        -41.874  permil    
      R(18O) H3O+         	 2.04134e-03	         18.021  permil    
-     R(13C) CO2(aq)      	 1.11081e-02	        -6.4518  permil    
-     R(14C) CO2(aq)      	 1.58190e-15	        0.13453  pmc       
+     R(13C) CO2(aq)      	 1.10845e-02	        -8.5632  permil    
+     R(14C) CO2(aq)      	 1.56690e-15	        0.13325  pmc       
      R(18O) CO2(aq)      	 2.07917e-03	         36.887  permil    
-     R(18O) HCO3-        	 1.99520e-03	        -4.9871  permil    
-     R(13C) HCO3-        	 1.12047e-02	         2.1919  permil    
-     R(14C) HCO3-        	 1.60955e-15	        0.13688  pmc       
-     R(18O) CO3-2        	 1.99520e-03	        -4.9871  permil    
-     R(13C) CO3-2        	 1.11886e-02	        0.75367  permil    
-     R(14C) CO3-2        	 1.60493e-15	        0.13649  pmc       
-     R(13C) CH4(aq)      	 1.11081e-02	        -6.4518  permil    
-     R(14C) CH4(aq)      	 1.58190e-15	        0.13453  pmc       
-     R(18O) Calcite      	 2.05264e-03	         23.659  permil    
-     R(13C) Calcite      	 1.12269e-02	         4.1769  permil    
-     R(14C) Calcite      	 1.61593e-15	        0.13742  pmc       
+     R(18O) HCO3-        	 1.99520e-03	        -4.9868  permil    
+     R(13C) HCO3-        	 1.11809e-02	       0.062154  permil    
+     R(14C) HCO3-        	 1.59429e-15	        0.13558  pmc       
+     R(18O) CO3-2        	 1.99520e-03	        -4.9868  permil    
+     R(13C) CO3-2        	 1.11648e-02	         -1.373  permil    
+     R(14C) CO3-2        	 1.58971e-15	        0.13519  pmc       
+     R(13C) CH4(aq)      	 1.10845e-02	        -8.5632  permil    
+     R(14C) CH4(aq)      	 1.56690e-15	        0.13325  pmc       
+     R(18O) Calcite      	 2.05264e-03	          23.66  permil    
+     R(13C) Calcite      	 1.12030e-02	         2.0429  permil    
+     R(14C) Calcite      	 1.60061e-15	        0.13612  pmc       
 
 --------------------------------Isotope Alphas---------------------------------
 
@@ -22093,14 +22040,14 @@ Calcite                                     5.00e-04
 Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
 Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
 Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1    -4.996e-12             0
+Alpha 18O HCO3-/H2O(l)                            1   -6.3283e-12             0
 Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
 Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1   -1.5752e-09             0
+Alpha 18O CO3-2/H2O(l)                            1   -1.5747e-09             0
 Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
 Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
-Alpha 13C CH4(aq)/CO2(aq)                         1   -2.2204e-12             0
-Alpha 14C CH4(aq)/CO2(aq)                         1             0             0
+Alpha 13C CH4(aq)/CO2(aq)                         1    8.8818e-13             0
+Alpha 14C CH4(aq)/CO2(aq)                         1    2.8866e-12             0
 Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
 Alpha 13C Calcite/CO2(aq)                    1.0107        10.641        10.641
 Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
@@ -22111,141 +22058,141 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 
 	C                 5.840e-03   5.823e-03
 	Ca                2.451e-03   2.444e-03
-	[13C]             6.533e-05   6.514e-05
-	[14C]             9.372e-18   9.344e-18
+	[13C]             6.520e-05   6.501e-05
+	[14C]             9.283e-18   9.256e-18
 	[18O]             1.109e-01   1.106e-01
 
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.989      Charge balance
-                                       pe  =  -2.288      Adjusted to redox equilibrium
+                                       pe  =  -2.339      Adjusted to redox equilibrium
                         Activity of water  =   0.998
                  Ionic strength (mol/kgw)  =   7.138e-03
                        Mass of water (kg)  =   9.971e-01
                  Total alkalinity (eq/kg)  =   4.902e-03
                        Total CO2 (mol/kg)  =   5.840e-03
-                         Temperature (�C)  =  25.00
-                  Electrical balance (eq)  =   3.452e-13
+                         Temperature (°C)  =  25.00
+                  Electrical balance (eq)  =   3.392e-13
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
-                               Iterations  =  29 (130 overall)
+                               Iterations  =  73
                                   Total H  = 1.110126e+02
                                   Total O  = 5.540996e+01
 
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm�/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
    H3O+            1.111e-07   1.027e-07    -6.954    -6.989    -0.034      0.00
    OH-             1.063e-07   9.713e-08    -6.973    -7.013    -0.039     (0)  
    H2O             5.556e+01   9.980e-01     1.745    -0.001     0.000     18.07
-C(-4)         6.176e-17
-   CH4             6.176e-17   6.187e-17   -16.209   -16.209     0.001     (0)  
+C(-4)         1.575e-16
+   CH4             1.575e-16   1.577e-16   -15.803   -15.802     0.001     (0)  
 C(4)          5.840e-03
    HCO3-           4.703e-03   4.303e-03    -2.328    -2.366    -0.039     (0)  
    CO2             9.958e-04   9.974e-04    -3.002    -3.001     0.001     (0)  
    CaHCO3+         9.932e-05   9.111e-05    -4.003    -4.040    -0.037     (0)  
+   HCO2[18O]-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
    HCO[18O]O-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
    HC[18O]O2-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
-   HCO2[18O]-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
    CaCO3           5.460e-06   5.469e-06    -5.263    -5.262     0.001     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CO3-2           2.801e-06   1.962e-06    -5.553    -5.707    -0.155     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-   HC[18O]2O-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HCO[18O]2-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
+   HC[18O]2O-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    CO2[18O]-2      1.677e-08   1.175e-08    -7.776    -7.930    -0.155     (0)  
 Ca            2.451e-03
    Ca+2            2.345e-03   1.659e-03    -2.630    -2.780    -0.150     (0)  
    CaHCO3+         9.932e-05   9.111e-05    -4.003    -4.040    -0.037     (0)  
    CaCO3           5.460e-06   5.469e-06    -5.263    -5.262     0.001     (0)  
-   CaH[13C]O3+     1.113e-06   1.021e-06    -5.954    -5.991    -0.037     (0)  
+   CaH[13C]O3+     1.110e-06   1.019e-06    -5.954    -5.992    -0.037     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   Ca[13C]O3       6.109e-08   6.119e-08    -7.214    -7.213     0.001     (0)  
+   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   Ca[13C]O3       6.097e-08   6.107e-08    -7.215    -7.214     0.001     (0)  
    CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-H(0)          5.629e-13
-   H2              2.815e-13   2.819e-13   -12.551   -12.550     0.001     (0)  
+H(0)          7.113e-13
+   H2              3.557e-13   3.562e-13   -12.449   -12.448     0.001     (0)  
 O(0)          0.000e+00
-   O2              0.000e+00   0.000e+00   -67.283   -67.282     0.001     (0)  
-   O[18O]          0.000e+00   0.000e+00   -69.682   -69.681     0.001     (0)  
-[13C](-4)     6.861e-19
-   [13C]H4         6.861e-19   6.872e-19   -18.164   -18.163     0.001     (0)  
-[13C](4)      6.533e-05
-   H[13C]O3-       5.270e-05   4.821e-05    -4.278    -4.317    -0.039     (0)  
-   [13C]O2         1.106e-05   1.108e-05    -4.956    -4.955     0.001     (0)  
-   CaH[13C]O3+     1.113e-06   1.021e-06    -5.954    -5.991    -0.037     (0)  
-   H[13C]O[18O]O-   1.051e-07   9.619e-08    -6.978    -7.017    -0.039     (0)  
-   H[13C][18O]O2-   1.051e-07   9.619e-08    -6.978    -7.017    -0.039     (0)  
-   H[13C]O2[18O]-   1.051e-07   9.619e-08    -6.978    -7.017    -0.039     (0)  
-   Ca[13C]O3       6.109e-08   6.119e-08    -7.214    -7.213     0.001     (0)  
-   [13C]O[18O]     4.600e-08   4.607e-08    -7.337    -7.337     0.001     (0)  
-   [13C]O3-2       3.134e-08   2.196e-08    -7.504    -7.658    -0.155     (0)  
-   CaH[13C]O2[18O]+   2.220e-09   2.037e-09    -8.654    -8.691    -0.037     (0)  
-   CaH[13C]O[18O]O+   2.220e-09   2.037e-09    -8.654    -8.691    -0.037     (0)  
-   CaH[13C][18O]O2+   2.220e-09   2.037e-09    -8.654    -8.691    -0.037     (0)  
-   Ca[13C]O2[18O]   3.657e-10   3.663e-10    -9.437    -9.436     0.001     (0)  
-   H[13C][18O]O[18O]-   2.098e-10   1.919e-10    -9.678    -9.717    -0.039     (0)  
-   H[13C]O[18O]2-   2.098e-10   1.919e-10    -9.678    -9.717    -0.039     (0)  
-   H[13C][18O]2O-   2.098e-10   1.919e-10    -9.678    -9.717    -0.039     (0)  
-   [13C]O2[18O]-2   1.876e-10   1.314e-10    -9.727    -9.881    -0.155     (0)  
-[14C](-4)     9.771e-32
-   [14C]H4         9.771e-32   9.787e-32   -31.010   -31.009     0.001     (0)  
-[14C](4)      9.372e-18
-   H[14C]O3-       7.570e-18   6.926e-18   -17.121   -17.160    -0.039     (0)  
-   [14C]O2         1.575e-18   1.578e-18   -17.803   -17.802     0.001     (0)  
-   CaH[14C]O3+     1.599e-19   1.466e-19   -18.796   -18.834    -0.037     (0)  
-   H[14C][18O]O2-   1.510e-20   1.382e-20   -19.821   -19.860    -0.039     (0)  
-   H[14C]O2[18O]-   1.510e-20   1.382e-20   -19.821   -19.860    -0.039     (0)  
-   H[14C]O[18O]O-   1.510e-20   1.382e-20   -19.821   -19.860    -0.039     (0)  
-   Ca[14C]O3       8.763e-21   8.778e-21   -20.057   -20.057     0.001     (0)  
-   [14C]O[18O]     6.550e-21   6.561e-21   -20.184   -20.183     0.001     (0)  
-   [14C]O3-2       4.496e-21   3.149e-21   -20.347   -20.502    -0.155     (0)  
-   CaH[14C]O[18O]O+   3.189e-22   2.926e-22   -21.496   -21.534    -0.037     (0)  
-   CaH[14C]O2[18O]+   3.189e-22   2.926e-22   -21.496   -21.534    -0.037     (0)  
-   CaH[14C][18O]O2+   3.189e-22   2.926e-22   -21.496   -21.534    -0.037     (0)  
-   Ca[14C]O2[18O]   5.245e-23   5.254e-23   -22.280   -22.280     0.001     (0)  
-   H[14C][18O]2O-   3.014e-23   2.757e-23   -22.521   -22.560    -0.039     (0)  
-   H[14C]O[18O]2-   3.014e-23   2.757e-23   -22.521   -22.560    -0.039     (0)  
-   H[14C][18O]O[18O]-   3.014e-23   2.757e-23   -22.521   -22.560    -0.039     (0)  
-   [14C]O2[18O]-2   2.691e-23   1.885e-23   -22.570   -22.725    -0.155     (0)  
+   O2              0.000e+00   0.000e+00   -67.486   -67.485     0.001     (0)  
+   O[18O]          0.000e+00   0.000e+00   -69.885   -69.884     0.001     (0)  
+[13C](-4)     1.746e-18
+   [13C]H4         1.746e-18   1.748e-18   -17.758   -17.757     0.001     (0)  
+[13C](4)      6.520e-05
+   H[13C]O3-       5.259e-05   4.811e-05    -4.279    -4.318    -0.039     (0)  
+   [13C]O2         1.104e-05   1.106e-05    -4.957    -4.956     0.001     (0)  
+   CaH[13C]O3+     1.110e-06   1.019e-06    -5.954    -5.992    -0.037     (0)  
+   H[13C]O2[18O]-   1.049e-07   9.599e-08    -6.979    -7.018    -0.039     (0)  
+   H[13C]O[18O]O-   1.049e-07   9.599e-08    -6.979    -7.018    -0.039     (0)  
+   H[13C][18O]O2-   1.049e-07   9.599e-08    -6.979    -7.018    -0.039     (0)  
+   Ca[13C]O3       6.097e-08   6.107e-08    -7.215    -7.214     0.001     (0)  
+   [13C]O[18O]     4.590e-08   4.597e-08    -7.338    -7.337     0.001     (0)  
+   [13C]O3-2       3.127e-08   2.191e-08    -7.505    -7.659    -0.155     (0)  
+   CaH[13C]O2[18O]+   2.216e-09   2.032e-09    -8.654    -8.692    -0.037     (0)  
+   CaH[13C]O[18O]O+   2.216e-09   2.032e-09    -8.654    -8.692    -0.037     (0)  
+   CaH[13C][18O]O2+   2.216e-09   2.032e-09    -8.654    -8.692    -0.037     (0)  
+   Ca[13C]O2[18O]   3.649e-10   3.655e-10    -9.438    -9.437     0.001     (0)  
+   H[13C]O[18O]2-   2.093e-10   1.915e-10    -9.679    -9.718    -0.039     (0)  
+   H[13C][18O]2O-   2.093e-10   1.915e-10    -9.679    -9.718    -0.039     (0)  
+   H[13C][18O]O[18O]-   2.093e-10   1.915e-10    -9.679    -9.718    -0.039     (0)  
+   [13C]O2[18O]-2   1.872e-10   1.311e-10    -9.728    -9.882    -0.155     (0)  
+[14C](-4)     2.467e-31
+   [14C]H4         2.467e-31   2.472e-31   -30.608   -30.607     0.001     (0)  
+[14C](4)      9.283e-18
+   H[14C]O3-       7.499e-18   6.860e-18   -17.125   -17.164    -0.039     (0)  
+   [14C]O2         1.560e-18   1.563e-18   -17.807   -17.806     0.001     (0)  
+   CaH[14C]O3+     1.583e-19   1.453e-19   -18.800   -18.838    -0.037     (0)  
+   H[14C]O2[18O]-   1.496e-20   1.369e-20   -19.825   -19.864    -0.039     (0)  
+   H[14C]O[18O]O-   1.496e-20   1.369e-20   -19.825   -19.864    -0.039     (0)  
+   H[14C][18O]O2-   1.496e-20   1.369e-20   -19.825   -19.864    -0.039     (0)  
+   Ca[14C]O3       8.681e-21   8.695e-21   -20.061   -20.061     0.001     (0)  
+   [14C]O[18O]     6.488e-21   6.499e-21   -20.188   -20.187     0.001     (0)  
+   [14C]O3-2       4.453e-21   3.120e-21   -20.351   -20.506    -0.155     (0)  
+   CaH[14C]O2[18O]+   3.159e-22   2.898e-22   -21.500   -21.538    -0.037     (0)  
+   CaH[14C]O[18O]O+   3.159e-22   2.898e-22   -21.500   -21.538    -0.037     (0)  
+   CaH[14C][18O]O2+   3.159e-22   2.898e-22   -21.500   -21.538    -0.037     (0)  
+   Ca[14C]O2[18O]   5.196e-23   5.204e-23   -22.284   -22.284     0.001     (0)  
+   H[14C]O[18O]2-   2.985e-23   2.731e-23   -22.525   -22.564    -0.039     (0)  
+   H[14C][18O]2O-   2.985e-23   2.731e-23   -22.525   -22.564    -0.039     (0)  
+   H[14C][18O]O[18O]-   2.985e-23   2.731e-23   -22.525   -22.564    -0.039     (0)  
+   [14C]O2[18O]-2   2.665e-23   1.867e-23   -22.574   -22.729    -0.155     (0)  
 [18O](-2)     1.109e-01
    H2[18O]         1.108e-01   1.991e-03    -0.955    -2.701    -1.746     (0)  
-   HCO[18O]O-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
    HCO2[18O]-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
+   HCO[18O]O-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
    HC[18O]O2-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
 [18O](0)      0.000e+00
-   O[18O]          0.000e+00   0.000e+00   -69.682   -69.681     0.001     (0)  
-   [18O]2          0.000e+00   0.000e+00   -72.683   -72.682     0.001     (0)  
+   O[18O]          0.000e+00   0.000e+00   -69.885   -69.884     0.001     (0)  
+   [18O]2          0.000e+00   0.000e+00   -72.886   -72.885     0.001     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
   [13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
-  [13C]H4(g)      -15.30    -18.16   -2.86  [13C]H4
+  [13C]H4(g)      -14.90    -17.76   -2.86  [13C]H4
   [13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
   [13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
-  [14C][18O]2(g)  -21.70    -23.20   -1.50  [14C][18O]2
-  [14C]H4(g)      -28.15    -31.01   -2.86  [14C]H4
-  [14C]O2(g)      -16.33    -17.80   -1.47  [14C]O2
-  [14C]O[18O](g)  -18.71    -20.50   -1.79  [14C]O[18O]
-  [18O]2(g)       -70.39    -72.68   -2.29  [18O]2
+  [14C][18O]2(g)  -21.70    -23.21   -1.50  [14C][18O]2
+  [14C]H4(g)      -27.75    -30.61   -2.86  [14C]H4
+  [14C]O2(g)      -16.34    -17.81   -1.47  [14C]O2
+  [14C]O[18O](g)  -18.72    -20.51   -1.79  [14C]O[18O]
+  [18O]2(g)       -70.59    -72.89   -2.29  [18O]2
   C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
   Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
   Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
   Ca[13C]O3(s)     -1.96      6.24    8.20  Ca[13C]O3
   Ca[13C]O[18O]2(s)  -6.86      0.84    7.69  Ca[13C]O[18O]2
-  Ca[14C][18O]3(s) -22.86    -14.71    8.15  Ca[14C][18O]3
+  Ca[14C][18O]3(s) -22.87    -14.71    8.15  Ca[14C][18O]3
   Ca[14C]O2[18O](s) -17.01     -9.31    7.70  Ca[14C]O2[18O]
   Ca[14C]O3(s)    -14.80     -6.61    8.19  Ca[14C]O3
   Ca[14C]O[18O]2(s) -19.70    -12.01    7.69  Ca[14C]O[18O]2
@@ -22253,14 +22200,14 @@ O(0)          0.000e+00
   CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
   CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
   Calcite          -0.01     -8.49   -8.48  CaCO3
-  CH4(g)          -13.35    -16.21   -2.86  CH4
+  CH4(g)          -12.94    -15.80   -2.86  CH4
   CO2(g)           -1.53     -3.00   -1.47  CO2
   CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-  H2(g)            -9.40    -12.55   -3.15  H2
+  H2(g)            -9.30    -12.45   -3.15  H2
   H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
   H2O(g)           -1.51     -0.00    1.51  H2O
-  O2(g)           -64.39    -67.28   -2.89  O2
-  O[18O](g)       -67.09    -69.98   -2.89  O[18O]
+  O2(g)           -64.59    -67.49   -2.89  O2
+  O[18O](g)       -67.29    -70.19   -2.89  O[18O]
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -22326,39 +22273,39 @@ Calcite                                     5.00e-04
                           CaCO2[18O](s)     3.03e-06     3.03e-06     6.05e-03
                           CaCO[18O]2(s)     6.21e-09     6.21e-09     1.24e-05
                            CaC[18O]3(s)     4.25e-12     4.25e-12     8.50e-09
-                           Ca[13C]O3(s)     5.52e-06     5.52e-06     1.10e-02
-                      Ca[13C]O2[18O](s)     3.40e-08     3.40e-08     6.79e-05
-                      Ca[13C]O[18O]2(s)     6.97e-11     6.97e-11     1.39e-07
-                       Ca[13C][18O]3(s)     4.77e-14     4.77e-14     9.54e-11
-                           Ca[14C]O3(s)     7.32e-19     7.32e-19     1.46e-15
-                      Ca[14C]O2[18O](s)     4.50e-21     4.50e-21     9.01e-18
-                      Ca[14C]O[18O]2(s)     9.25e-24     9.25e-24     1.85e-20
-                       Ca[14C][18O]3(s)     1.00e-27     0.00e+00     2.00e-24
+                           Ca[13C]O3(s)     5.51e-06     5.51e-06     1.10e-02
+                      Ca[13C]O2[18O](s)     3.39e-08     3.39e-08     6.78e-05
+                      Ca[13C]O[18O]2(s)     6.96e-11     6.96e-11     1.39e-07
+                       Ca[13C][18O]3(s)     4.76e-14     4.76e-14     9.52e-11
+                           Ca[14C]O3(s)     7.25e-19     7.25e-19     1.45e-15
+                      Ca[14C]O2[18O](s)     4.46e-21     4.46e-21     8.92e-18
+                      Ca[14C]O[18O]2(s)     9.16e-24     9.16e-24     1.83e-20
+                       Ca[14C][18O]3(s)     6.27e-27     5.27e-27     1.25e-23
 
 --------------------------------Isotope Ratios---------------------------------
 
             Isotope Ratio	       Ratio	    Input Units
 
-     R(18O)              	 1.99520e-03	        -4.9855  permil    
-     R(13C)              	 1.11863e-02	         0.5451  permil    
-     R(14C)              	 1.47839e-15	        0.12573  pmc       
-     R(18O) H2O(l)       	 1.99520e-03	         -4.987  permil    
+     R(18O)              	 1.99520e-03	        -4.9851  permil    
+     R(13C)              	 1.11644e-02	        -1.4145  permil    
+     R(14C)              	 1.46437e-15	        0.12453  pmc       
+     R(18O) H2O(l)       	 1.99520e-03	        -4.9866  permil    
      R(18O) OH-          	 1.92123e-03	        -41.874  permil    
      R(18O) H3O+         	 2.04134e-03	         18.021  permil    
-     R(13C) CO2(aq)      	 1.11062e-02	        -6.6154  permil    
-     R(14C) CO2(aq)      	 1.45729e-15	        0.12393  pmc       
-     R(18O) CO2(aq)      	 2.07917e-03	         36.887  permil    
-     R(18O) HCO3-        	 1.99520e-03	         -4.987  permil    
-     R(13C) HCO3-        	 1.12029e-02	         2.0269  permil    
-     R(14C) HCO3-        	 1.48276e-15	         0.1261  pmc       
-     R(18O) CO3-2        	 1.99520e-03	         -4.987  permil    
-     R(13C) CO3-2        	 1.11868e-02	        0.58895  permil    
-     R(14C) CO3-2        	 1.47850e-15	        0.12574  pmc       
-     R(13C) CH4(aq)      	 1.11062e-02	        -6.6154  permil    
-     R(14C) CH4(aq)      	 1.45729e-15	        0.12393  pmc       
+     R(13C) CO2(aq)      	 1.10845e-02	         -8.561  permil    
+     R(14C) CO2(aq)      	 1.44347e-15	        0.12276  pmc       
+     R(18O) CO2(aq)      	 2.07917e-03	         36.888  permil    
+     R(18O) HCO3-        	 1.99520e-03	        -4.9866  permil    
+     R(13C) HCO3-        	 1.11809e-02	       0.064424  permil    
+     R(14C) HCO3-        	 1.46870e-15	         0.1249  pmc       
+     R(18O) CO3-2        	 1.99520e-03	        -4.9866  permil    
+     R(13C) CO3-2        	 1.11649e-02	        -1.3708  permil    
+     R(14C) CO3-2        	 1.46449e-15	        0.12454  pmc       
+     R(13C) CH4(aq)      	 1.10845e-02	         -8.561  permil    
+     R(14C) CH4(aq)      	 1.44347e-15	        0.12276  pmc       
      R(18O) Calcite      	 2.05264e-03	          23.66  permil    
-     R(13C) Calcite      	 1.12251e-02	         4.0116  permil    
-     R(14C) Calcite      	 1.48864e-15	         0.1266  pmc       
+     R(13C) Calcite      	 1.12031e-02	         2.0452  permil    
+     R(14C) Calcite      	 1.47452e-15	         0.1254  pmc       
 
 --------------------------------Isotope Alphas---------------------------------
 
@@ -22369,14 +22316,14 @@ Calcite                                     5.00e-04
 Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
 Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
 Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1   -4.5519e-12             0
+Alpha 18O HCO3-/H2O(l)                            1   -1.5543e-12             0
 Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
 Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1   -1.6511e-09             0
+Alpha 18O CO3-2/H2O(l)                            1   -1.6341e-09             0
 Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
 Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
-Alpha 13C CH4(aq)/CO2(aq)                         1    9.3259e-12             0
-Alpha 14C CH4(aq)/CO2(aq)                         1   -9.1038e-12             0
+Alpha 13C CH4(aq)/CO2(aq)                         1   -6.1062e-12             0
+Alpha 14C CH4(aq)/CO2(aq)                         1    -1.843e-11             0
 Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
 Alpha 13C Calcite/CO2(aq)                    1.0107        10.641        10.641
 Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
@@ -22387,43 +22334,43 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 
 	C                 5.840e-03   5.823e-03
 	Ca                2.451e-03   2.444e-03
-	[13C]             6.532e-05   6.513e-05
-	[14C]             8.633e-18   8.608e-18
+	[13C]             6.520e-05   6.501e-05
+	[14C]             8.552e-18   8.527e-18
 	[18O]             1.109e-01   1.106e-01
 
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.989      Charge balance
-                                       pe  =  -2.271      Adjusted to redox equilibrium
+                                       pe  =  -2.330      Adjusted to redox equilibrium
                         Activity of water  =   0.998
                  Ionic strength (mol/kgw)  =   7.138e-03
                        Mass of water (kg)  =   9.971e-01
                  Total alkalinity (eq/kg)  =   4.902e-03
                        Total CO2 (mol/kg)  =   5.840e-03
-                         Temperature (�C)  =  25.00
-                  Electrical balance (eq)  =   3.452e-13
+                         Temperature (°C)  =  25.00
+                  Electrical balance (eq)  =   3.392e-13
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
-                               Iterations  =  79
+                               Iterations  =  61
                                   Total H  = 1.110126e+02
                                   Total O  = 5.540996e+01
 
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm�/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
    H3O+            1.111e-07   1.027e-07    -6.954    -6.989    -0.034      0.00
    OH-             1.063e-07   9.713e-08    -6.973    -7.013    -0.039     (0)  
    H2O             5.556e+01   9.980e-01     1.745    -0.001     0.000     18.07
-C(-4)         4.496e-17
-   CH4             4.496e-17   4.504e-17   -16.347   -16.346     0.001     (0)  
+C(-4)         1.340e-16
+   CH4             1.340e-16   1.342e-16   -15.873   -15.872     0.001     (0)  
 C(4)          5.840e-03
    HCO3-           4.703e-03   4.303e-03    -2.328    -2.366    -0.039     (0)  
    CO2             9.958e-04   9.974e-04    -3.002    -3.001     0.001     (0)  
    CaHCO3+         9.932e-05   9.111e-05    -4.003    -4.040    -0.037     (0)  
-   HC[18O]O2-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
    HCO2[18O]-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
    HCO[18O]O-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
+   HC[18O]O2-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
    CaCO3           5.460e-06   5.469e-06    -5.263    -5.262     0.001     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CO3-2           2.801e-06   1.962e-06    -5.553    -5.707    -0.155     (0)  
@@ -22431,112 +22378,112 @@ C(4)          5.840e-03
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-   HC[18O]2O-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HCO[18O]2-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
+   HC[18O]2O-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    CO2[18O]-2      1.677e-08   1.175e-08    -7.776    -7.930    -0.155     (0)  
 Ca            2.451e-03
    Ca+2            2.345e-03   1.659e-03    -2.630    -2.780    -0.150     (0)  
    CaHCO3+         9.932e-05   9.111e-05    -4.003    -4.040    -0.037     (0)  
    CaCO3           5.460e-06   5.469e-06    -5.263    -5.262     0.001     (0)  
-   CaH[13C]O3+     1.113e-06   1.021e-06    -5.954    -5.991    -0.037     (0)  
+   CaH[13C]O3+     1.110e-06   1.019e-06    -5.954    -5.992    -0.037     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   Ca[13C]O3       6.108e-08   6.118e-08    -7.214    -7.213     0.001     (0)  
+   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   Ca[13C]O3       6.097e-08   6.107e-08    -7.215    -7.214     0.001     (0)  
    CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-H(0)          5.200e-13
-   H2              2.600e-13   2.604e-13   -12.585   -12.584     0.001     (0)  
+H(0)          6.832e-13
+   H2              3.416e-13   3.422e-13   -12.466   -12.466     0.001     (0)  
 O(0)          0.000e+00
-   O2              0.000e+00   0.000e+00   -67.214   -67.213     0.001     (0)  
-   O[18O]          0.000e+00   0.000e+00   -69.613   -69.612     0.001     (0)  
-[13C](-4)     4.994e-19
-   [13C]H4         4.994e-19   5.002e-19   -18.302   -18.301     0.001     (0)  
-[13C](4)      6.532e-05
-   H[13C]O3-       5.269e-05   4.821e-05    -4.278    -4.317    -0.039     (0)  
-   [13C]O2         1.106e-05   1.108e-05    -4.956    -4.956     0.001     (0)  
-   CaH[13C]O3+     1.113e-06   1.021e-06    -5.954    -5.991    -0.037     (0)  
-   H[13C][18O]O2-   1.051e-07   9.618e-08    -6.978    -7.017    -0.039     (0)  
-   H[13C]O2[18O]-   1.051e-07   9.618e-08    -6.978    -7.017    -0.039     (0)  
-   H[13C]O[18O]O-   1.051e-07   9.618e-08    -6.978    -7.017    -0.039     (0)  
-   Ca[13C]O3       6.108e-08   6.118e-08    -7.214    -7.213     0.001     (0)  
-   [13C]O[18O]     4.599e-08   4.606e-08    -7.337    -7.337     0.001     (0)  
-   [13C]O3-2       3.133e-08   2.195e-08    -7.504    -7.659    -0.155     (0)  
-   CaH[13C]O[18O]O+   2.220e-09   2.036e-09    -8.654    -8.691    -0.037     (0)  
-   CaH[13C][18O]O2+   2.220e-09   2.036e-09    -8.654    -8.691    -0.037     (0)  
-   CaH[13C]O2[18O]+   2.220e-09   2.036e-09    -8.654    -8.691    -0.037     (0)  
-   Ca[13C]O2[18O]   3.656e-10   3.662e-10    -9.437    -9.436     0.001     (0)  
-   H[13C][18O]O[18O]-   2.098e-10   1.919e-10    -9.678    -9.717    -0.039     (0)  
-   H[13C]O[18O]2-   2.098e-10   1.919e-10    -9.678    -9.717    -0.039     (0)  
-   H[13C][18O]2O-   2.098e-10   1.919e-10    -9.678    -9.717    -0.039     (0)  
-   [13C]O2[18O]-2   1.876e-10   1.314e-10    -9.727    -9.881    -0.155     (0)  
-[14C](-4)     6.553e-32
-   [14C]H4         6.553e-32   6.563e-32   -31.184   -31.183     0.001     (0)  
-[14C](4)      8.633e-18
-   H[14C]O3-       6.974e-18   6.380e-18   -17.157   -17.195    -0.039     (0)  
-   [14C]O2         1.451e-18   1.454e-18   -17.838   -17.838     0.001     (0)  
-   CaH[14C]O3+     1.473e-19   1.351e-19   -18.832   -18.869    -0.037     (0)  
-   H[14C][18O]O2-   1.391e-20   1.273e-20   -19.857   -19.895    -0.039     (0)  
-   H[14C]O2[18O]-   1.391e-20   1.273e-20   -19.857   -19.895    -0.039     (0)  
-   H[14C]O[18O]O-   1.391e-20   1.273e-20   -19.857   -19.895    -0.039     (0)  
-   Ca[14C]O3       8.073e-21   8.086e-21   -20.093   -20.092     0.001     (0)  
-   [14C]O[18O]     6.034e-21   6.044e-21   -20.219   -20.219     0.001     (0)  
-   [14C]O3-2       4.141e-21   2.901e-21   -20.383   -20.537    -0.155     (0)  
-   CaH[14C]O[18O]O+   2.938e-22   2.695e-22   -21.532   -21.569    -0.037     (0)  
-   CaH[14C]O2[18O]+   2.938e-22   2.695e-22   -21.532   -21.569    -0.037     (0)  
-   CaH[14C][18O]O2+   2.938e-22   2.695e-22   -21.532   -21.569    -0.037     (0)  
-   Ca[14C]O2[18O]   4.832e-23   4.840e-23   -22.316   -22.315     0.001     (0)  
-   H[14C]O[18O]2-   2.776e-23   2.540e-23   -22.557   -22.595    -0.039     (0)  
-   H[14C][18O]O[18O]-   2.776e-23   2.540e-23   -22.557   -22.595    -0.039     (0)  
-   H[14C][18O]2O-   2.776e-23   2.540e-23   -22.557   -22.595    -0.039     (0)  
-   [14C]O2[18O]-2   2.479e-23   1.737e-23   -22.606   -22.760    -0.155     (0)  
+   O2              0.000e+00   0.000e+00   -67.451   -67.450     0.001     (0)  
+   O[18O]          0.000e+00   0.000e+00   -69.850   -69.849     0.001     (0)  
+[13C](-4)     1.485e-18
+   [13C]H4         1.485e-18   1.488e-18   -17.828   -17.827     0.001     (0)  
+[13C](4)      6.520e-05
+   H[13C]O3-       5.259e-05   4.811e-05    -4.279    -4.318    -0.039     (0)  
+   [13C]O2         1.104e-05   1.106e-05    -4.957    -4.956     0.001     (0)  
+   CaH[13C]O3+     1.110e-06   1.019e-06    -5.954    -5.992    -0.037     (0)  
+   H[13C]O2[18O]-   1.049e-07   9.599e-08    -6.979    -7.018    -0.039     (0)  
+   H[13C]O[18O]O-   1.049e-07   9.599e-08    -6.979    -7.018    -0.039     (0)  
+   H[13C][18O]O2-   1.049e-07   9.599e-08    -6.979    -7.018    -0.039     (0)  
+   Ca[13C]O3       6.097e-08   6.107e-08    -7.215    -7.214     0.001     (0)  
+   [13C]O[18O]     4.590e-08   4.597e-08    -7.338    -7.337     0.001     (0)  
+   [13C]O3-2       3.127e-08   2.191e-08    -7.505    -7.659    -0.155     (0)  
+   CaH[13C]O2[18O]+   2.216e-09   2.033e-09    -8.654    -8.692    -0.037     (0)  
+   CaH[13C]O[18O]O+   2.216e-09   2.033e-09    -8.654    -8.692    -0.037     (0)  
+   CaH[13C][18O]O2+   2.216e-09   2.033e-09    -8.654    -8.692    -0.037     (0)  
+   Ca[13C]O2[18O]   3.649e-10   3.655e-10    -9.438    -9.437     0.001     (0)  
+   H[13C]O[18O]2-   2.093e-10   1.915e-10    -9.679    -9.718    -0.039     (0)  
+   H[13C][18O]2O-   2.093e-10   1.915e-10    -9.679    -9.718    -0.039     (0)  
+   H[13C][18O]O[18O]-   2.093e-10   1.915e-10    -9.679    -9.718    -0.039     (0)  
+   [13C]O2[18O]-2   1.872e-10   1.311e-10    -9.728    -9.882    -0.155     (0)  
+[14C](-4)     1.934e-31
+   [14C]H4         1.934e-31   1.938e-31   -30.713   -30.713     0.001     (0)  
+[14C](4)      8.552e-18
+   H[14C]O3-       6.908e-18   6.320e-18   -17.161   -17.199    -0.039     (0)  
+   [14C]O2         1.437e-18   1.440e-18   -17.842   -17.842     0.001     (0)  
+   CaH[14C]O3+     1.459e-19   1.338e-19   -18.836   -18.874    -0.037     (0)  
+   H[14C]O2[18O]-   1.378e-20   1.261e-20   -19.861   -19.899    -0.039     (0)  
+   H[14C]O[18O]O-   1.378e-20   1.261e-20   -19.861   -19.899    -0.039     (0)  
+   H[14C][18O]O2-   1.378e-20   1.261e-20   -19.861   -19.899    -0.039     (0)  
+   Ca[14C]O3       7.997e-21   8.010e-21   -20.097   -20.096     0.001     (0)  
+   [14C]O[18O]     5.977e-21   5.987e-21   -20.224   -20.223     0.001     (0)  
+   [14C]O3-2       4.102e-21   2.874e-21   -20.387   -20.542    -0.155     (0)  
+   CaH[14C]O2[18O]+   2.910e-22   2.670e-22   -21.536   -21.574    -0.037     (0)  
+   CaH[14C]O[18O]O+   2.910e-22   2.670e-22   -21.536   -21.574    -0.037     (0)  
+   CaH[14C][18O]O2+   2.910e-22   2.670e-22   -21.536   -21.574    -0.037     (0)  
+   Ca[14C]O2[18O]   4.787e-23   4.794e-23   -22.320   -22.319     0.001     (0)  
+   H[14C]O[18O]2-   2.750e-23   2.516e-23   -22.561   -22.599    -0.039     (0)  
+   H[14C][18O]2O-   2.750e-23   2.516e-23   -22.561   -22.599    -0.039     (0)  
+   H[14C][18O]O[18O]-   2.750e-23   2.516e-23   -22.561   -22.599    -0.039     (0)  
+   [14C]O2[18O]-2   2.455e-23   1.720e-23   -22.610   -22.764    -0.155     (0)  
 [18O](-2)     1.109e-01
    H2[18O]         1.108e-01   1.991e-03    -0.955    -2.701    -1.746     (0)  
-   HCO[18O]O-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
    HCO2[18O]-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
+   HCO[18O]O-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
    HC[18O]O2-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
 [18O](0)      0.000e+00
-   O[18O]          0.000e+00   0.000e+00   -69.613   -69.612     0.001     (0)  
-   [18O]2          0.000e+00   0.000e+00   -72.614   -72.613     0.001     (0)  
+   O[18O]          0.000e+00   0.000e+00   -69.850   -69.849     0.001     (0)  
+   [18O]2          0.000e+00   0.000e+00   -72.851   -72.850     0.001     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
   [13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
-  [13C]H4(g)      -15.44    -18.30   -2.86  [13C]H4
+  [13C]H4(g)      -14.97    -17.83   -2.86  [13C]H4
   [13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
   [13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
-  [14C][18O]2(g)  -21.73    -23.24   -1.50  [14C][18O]2
-  [14C]H4(g)      -28.32    -31.18   -2.86  [14C]H4
+  [14C][18O]2(g)  -21.74    -23.24   -1.50  [14C][18O]2
+  [14C]H4(g)      -27.85    -30.71   -2.86  [14C]H4
   [14C]O2(g)      -16.37    -17.84   -1.47  [14C]O2
   [14C]O[18O](g)  -18.75    -20.54   -1.79  [14C]O[18O]
-  [18O]2(g)       -70.32    -72.61   -2.29  [18O]2
+  [18O]2(g)       -70.56    -72.85   -2.29  [18O]2
   C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
   Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
   Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
   Ca[13C]O3(s)     -1.96      6.24    8.20  Ca[13C]O3
   Ca[13C]O[18O]2(s)  -6.86      0.84    7.69  Ca[13C]O[18O]2
-  Ca[14C][18O]3(s) -22.90    -14.74    8.15  Ca[14C][18O]3
-  Ca[14C]O2[18O](s) -17.05     -9.34    7.70  Ca[14C]O2[18O]
-  Ca[14C]O3(s)    -14.83     -6.64    8.19  Ca[14C]O3
-  Ca[14C]O[18O]2(s) -19.73    -12.04    7.69  Ca[14C]O[18O]2
+  Ca[14C][18O]3(s) -22.90    -14.75    8.15  Ca[14C][18O]3
+  Ca[14C]O2[18O](s) -17.05     -9.35    7.70  Ca[14C]O2[18O]
+  Ca[14C]O3(s)    -14.84     -6.65    8.19  Ca[14C]O3
+  Ca[14C]O[18O]2(s) -19.74    -12.05    7.69  Ca[14C]O[18O]2
   CaC[18O]3(s)     -8.07      0.09    8.16  CaC[18O]3
   CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
   CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
   Calcite          -0.01     -8.49   -8.48  CaCO3
-  CH4(g)          -13.49    -16.35   -2.86  CH4
+  CH4(g)          -13.01    -15.87   -2.86  CH4
   CO2(g)           -1.53     -3.00   -1.47  CO2
   CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-  H2(g)            -9.43    -12.58   -3.15  H2
+  H2(g)            -9.32    -12.47   -3.15  H2
   H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
   H2O(g)           -1.51     -0.00    1.51  H2O
-  O2(g)           -64.32    -67.21   -2.89  O2
-  O[18O](g)       -67.02    -69.91   -2.89  O[18O]
+  O2(g)           -64.56    -67.45   -2.89  O2
+  O[18O](g)       -67.26    -70.15   -2.89  O[18O]
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -22560,12 +22507,6 @@ Beginning of batch-reaction calculations.
 
 Reaction step 1.
 
-WARNING: Maximum iterations exceeded, 100
-
-WARNING: Numerical method failed with this set of convergence parameters.
-
-WARNING: Trying reduced tolerance 1e-16 ...
-
 Using solution 1.	Solution after simulation 87.
 Using solid solution assemblage 1.	With [14C]
 Using reaction 1.	
@@ -22608,39 +22549,39 @@ Calcite                                     5.00e-04
                           CaCO2[18O](s)     3.03e-06     3.03e-06     6.05e-03
                           CaCO[18O]2(s)     6.21e-09     6.21e-09     1.24e-05
                            CaC[18O]3(s)     4.25e-12     4.25e-12     8.50e-09
-                           Ca[13C]O3(s)     5.52e-06     5.52e-06     1.10e-02
-                      Ca[13C]O2[18O](s)     3.40e-08     3.40e-08     6.79e-05
-                      Ca[13C]O[18O]2(s)     6.97e-11     6.97e-11     1.39e-07
-                       Ca[13C][18O]3(s)     4.77e-14     4.77e-14     9.54e-11
-                           Ca[14C]O3(s)     6.74e-19     6.74e-19     1.35e-15
-                      Ca[14C]O2[18O](s)     4.15e-21     4.15e-21     8.30e-18
-                      Ca[14C]O[18O]2(s)     8.52e-24     8.52e-24     1.70e-20
-                       Ca[14C][18O]3(s)     1.01e-27     1.01e-29     2.02e-24
+                           Ca[13C]O3(s)     5.51e-06     5.51e-06     1.10e-02
+                      Ca[13C]O2[18O](s)     3.39e-08     3.39e-08     6.78e-05
+                      Ca[13C]O[18O]2(s)     6.96e-11     6.96e-11     1.39e-07
+                       Ca[13C][18O]3(s)     4.76e-14     4.76e-14     9.52e-11
+                           Ca[14C]O3(s)     6.68e-19     6.68e-19     1.34e-15
+                      Ca[14C]O2[18O](s)     4.11e-21     4.11e-21     8.22e-18
+                      Ca[14C]O[18O]2(s)     8.44e-24     8.44e-24     1.69e-20
+                       Ca[14C][18O]3(s)     5.77e-27     4.77e-27     1.15e-23
 
 --------------------------------Isotope Ratios---------------------------------
 
             Isotope Ratio	       Ratio	    Input Units
 
-     R(18O)              	 1.99520e-03	        -4.9853  permil    
-     R(13C)              	 1.11846e-02	        0.39331  permil    
-     R(14C)              	 1.36193e-15	        0.11582  pmc       
-     R(18O) H2O(l)       	 1.99520e-03	        -4.9868  permil    
+     R(18O)              	 1.99520e-03	         -4.985  permil    
+     R(13C)              	 1.11644e-02	        -1.4124  permil    
+     R(14C)              	 1.34902e-15	        0.11472  pmc       
+     R(18O) H2O(l)       	 1.99520e-03	        -4.9865  permil    
      R(18O) OH-          	 1.92123e-03	        -41.874  permil    
      R(18O) H3O+         	 2.04134e-03	         18.021  permil    
-     R(13C) CO2(aq)      	 1.11046e-02	        -6.7661  permil    
-     R(14C) CO2(aq)      	 1.34249e-15	        0.11417  pmc       
-     R(18O) CO2(aq)      	 2.07917e-03	         36.887  permil    
-     R(18O) HCO3-        	 1.99520e-03	        -4.9868  permil    
-     R(13C) HCO3-        	 1.12012e-02	         1.8749  permil    
-     R(14C) HCO3-        	 1.36595e-15	        0.11616  pmc       
-     R(18O) CO3-2        	 1.99520e-03	        -4.9868  permil    
-     R(13C) CO3-2        	 1.11851e-02	        0.43716  permil    
-     R(14C) CO3-2        	 1.36204e-15	        0.11583  pmc       
-     R(13C) CH4(aq)      	 1.11046e-02	        -6.7661  permil    
-     R(14C) CH4(aq)      	 1.34249e-15	        0.11417  pmc       
+     R(13C) CO2(aq)      	 1.10845e-02	        -8.5589  permil    
+     R(14C) CO2(aq)      	 1.32977e-15	        0.11309  pmc       
+     R(18O) CO2(aq)      	 2.07917e-03	         36.888  permil    
+     R(18O) HCO3-        	 1.99520e-03	        -4.9865  permil    
+     R(13C) HCO3-        	 1.11809e-02	       0.066516  permil    
+     R(14C) HCO3-        	 1.35301e-15	        0.11506  pmc       
+     R(18O) CO3-2        	 1.99520e-03	        -4.9865  permil    
+     R(13C) CO3-2        	 1.11649e-02	        -1.3687  permil    
+     R(14C) CO3-2        	 1.34913e-15	        0.11473  pmc       
+     R(13C) CH4(aq)      	 1.10845e-02	        -8.5589  permil    
+     R(14C) CH4(aq)      	 1.32977e-15	        0.11309  pmc       
      R(18O) Calcite      	 2.05264e-03	          23.66  permil    
-     R(13C) Calcite      	 1.12233e-02	         3.8593  permil    
-     R(14C) Calcite      	 1.37137e-15	        0.11662  pmc       
+     R(13C) Calcite      	 1.12031e-02	         2.0473  permil    
+     R(14C) Calcite      	 1.35837e-15	        0.11552  pmc       
 
 --------------------------------Isotope Alphas---------------------------------
 
@@ -22651,14 +22592,14 @@ Calcite                                     5.00e-04
 Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
 Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
 Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1   -3.8858e-12             0
+Alpha 18O HCO3-/H2O(l)                            1   -3.6637e-12             0
 Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
 Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1   -1.5709e-09             0
+Alpha 18O CO3-2/H2O(l)                            1   -1.6013e-09             0
 Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
 Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
-Alpha 13C CH4(aq)/CO2(aq)                         1   -1.2212e-12             0
-Alpha 14C CH4(aq)/CO2(aq)                         1    2.8866e-12             0
+Alpha 13C CH4(aq)/CO2(aq)                         1    1.5099e-11             0
+Alpha 14C CH4(aq)/CO2(aq)                         1    3.1086e-12             0
 Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
 Alpha 13C Calcite/CO2(aq)                    1.0107        10.641        10.641
 Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
@@ -22669,36 +22610,36 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 
 	C                 5.840e-03   5.823e-03
 	Ca                2.451e-03   2.444e-03
-	[13C]             6.531e-05   6.512e-05
-	[14C]             7.953e-18   7.930e-18
+	[13C]             6.520e-05   6.501e-05
+	[14C]             7.878e-18   7.855e-18
 	[18O]             1.109e-01   1.106e-01
 
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.989      Charge balance
-                                       pe  =  -2.262      Adjusted to redox equilibrium
+                                       pe  =  -2.319      Adjusted to redox equilibrium
                         Activity of water  =   0.998
                  Ionic strength (mol/kgw)  =   7.138e-03
                        Mass of water (kg)  =   9.971e-01
                  Total alkalinity (eq/kg)  =   4.902e-03
                        Total CO2 (mol/kg)  =   5.840e-03
-                         Temperature (�C)  =  25.00
-                  Electrical balance (eq)  =   3.452e-13
+                         Temperature (°C)  =  25.00
+                  Electrical balance (eq)  =   3.392e-13
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
-                               Iterations  =  47 (148 overall)
+                               Iterations  =  91
                                   Total H  = 1.110126e+02
                                   Total O  = 5.540996e+01
 
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm�/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
    H3O+            1.111e-07   1.027e-07    -6.954    -6.989    -0.034      0.00
    OH-             1.063e-07   9.713e-08    -6.973    -7.013    -0.039     (0)  
    H2O             5.556e+01   9.980e-01     1.745    -0.001     0.000     18.07
-C(-4)         3.831e-17
-   CH4             3.831e-17   3.837e-17   -16.417   -16.416     0.001     (0)  
+C(-4)         1.107e-16
+   CH4             1.107e-16   1.109e-16   -15.956   -15.955     0.001     (0)  
 C(4)          5.840e-03
    HCO3-           4.703e-03   4.303e-03    -2.328    -2.366    -0.039     (0)  
    CO2             9.958e-04   9.974e-04    -3.002    -3.001     0.001     (0)  
@@ -22710,115 +22651,115 @@ C(4)          5.840e-03
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CO3-2           2.801e-06   1.962e-06    -5.553    -5.707    -0.155     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-   HC[18O]2O-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HCO[18O]2-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
+   HC[18O]2O-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    CO2[18O]-2      1.677e-08   1.175e-08    -7.776    -7.930    -0.155     (0)  
 Ca            2.451e-03
    Ca+2            2.345e-03   1.659e-03    -2.630    -2.780    -0.150     (0)  
    CaHCO3+         9.932e-05   9.111e-05    -4.003    -4.040    -0.037     (0)  
    CaCO3           5.460e-06   5.469e-06    -5.263    -5.262     0.001     (0)  
-   CaH[13C]O3+     1.112e-06   1.021e-06    -5.954    -5.991    -0.037     (0)  
+   CaH[13C]O3+     1.111e-06   1.019e-06    -5.954    -5.992    -0.037     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   Ca[13C]O3       6.107e-08   6.118e-08    -7.214    -7.213     0.001     (0)  
+   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   Ca[13C]O3       6.097e-08   6.107e-08    -7.215    -7.214     0.001     (0)  
    CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-H(0)          4.996e-13
-   H2              2.498e-13   2.502e-13   -12.602   -12.602     0.001     (0)  
+H(0)          6.514e-13
+   H2              3.257e-13   3.262e-13   -12.487   -12.486     0.001     (0)  
 O(0)          0.000e+00
-   O2              0.000e+00   0.000e+00   -67.179   -67.178     0.001     (0)  
-   O[18O]          0.000e+00   0.000e+00   -69.578   -69.577     0.001     (0)  
-[13C](-4)     4.254e-19
-   [13C]H4         4.254e-19   4.261e-19   -18.371   -18.370     0.001     (0)  
-[13C](4)      6.531e-05
-   H[13C]O3-       5.268e-05   4.820e-05    -4.278    -4.317    -0.039     (0)  
-   [13C]O2         1.106e-05   1.108e-05    -4.956    -4.956     0.001     (0)  
-   CaH[13C]O3+     1.112e-06   1.021e-06    -5.954    -5.991    -0.037     (0)  
-   H[13C]O2[18O]-   1.051e-07   9.616e-08    -6.978    -7.017    -0.039     (0)  
-   H[13C]O[18O]O-   1.051e-07   9.616e-08    -6.978    -7.017    -0.039     (0)  
-   H[13C][18O]O2-   1.051e-07   9.616e-08    -6.978    -7.017    -0.039     (0)  
-   Ca[13C]O3       6.107e-08   6.118e-08    -7.214    -7.213     0.001     (0)  
-   [13C]O[18O]     4.598e-08   4.606e-08    -7.337    -7.337     0.001     (0)  
-   [13C]O3-2       3.133e-08   2.195e-08    -7.504    -7.659    -0.155     (0)  
-   CaH[13C][18O]O2+   2.220e-09   2.036e-09    -8.654    -8.691    -0.037     (0)  
-   CaH[13C]O2[18O]+   2.220e-09   2.036e-09    -8.654    -8.691    -0.037     (0)  
-   CaH[13C]O[18O]O+   2.220e-09   2.036e-09    -8.654    -8.691    -0.037     (0)  
-   Ca[13C]O2[18O]   3.656e-10   3.662e-10    -9.437    -9.436     0.001     (0)  
-   H[13C][18O]O[18O]-   2.097e-10   1.919e-10    -9.678    -9.717    -0.039     (0)  
-   H[13C]O[18O]2-   2.097e-10   1.919e-10    -9.678    -9.717    -0.039     (0)  
-   H[13C][18O]2O-   2.097e-10   1.919e-10    -9.678    -9.717    -0.039     (0)  
-   [13C]O2[18O]-2   1.875e-10   1.314e-10    -9.727    -9.881    -0.155     (0)  
-[14C](-4)     5.143e-32
-   [14C]H4         5.143e-32   5.152e-32   -31.289   -31.288     0.001     (0)  
-[14C](4)      7.953e-18
-   H[14C]O3-       6.425e-18   5.878e-18   -17.192   -17.231    -0.039     (0)  
-   [14C]O2         1.337e-18   1.339e-18   -17.874   -17.873     0.001     (0)  
-   CaH[14C]O3+     1.357e-19   1.244e-19   -18.868   -18.905    -0.037     (0)  
-   H[14C][18O]O2-   1.282e-20   1.173e-20   -19.892   -19.931    -0.039     (0)  
-   H[14C]O2[18O]-   1.282e-20   1.173e-20   -19.892   -19.931    -0.039     (0)  
-   H[14C]O[18O]O-   1.282e-20   1.173e-20   -19.892   -19.931    -0.039     (0)  
-   Ca[14C]O3       7.437e-21   7.449e-21   -20.129   -20.128     0.001     (0)  
-   [14C]O[18O]     5.559e-21   5.568e-21   -20.255   -20.254     0.001     (0)  
-   [14C]O3-2       3.815e-21   2.673e-21   -20.418   -20.573    -0.155     (0)  
-   CaH[14C]O[18O]O+   2.707e-22   2.483e-22   -21.568   -21.605    -0.037     (0)  
-   CaH[14C]O2[18O]+   2.707e-22   2.483e-22   -21.568   -21.605    -0.037     (0)  
-   CaH[14C][18O]O2+   2.707e-22   2.483e-22   -21.568   -21.605    -0.037     (0)  
-   Ca[14C]O2[18O]   4.452e-23   4.459e-23   -22.351   -22.351     0.001     (0)  
-   H[14C][18O]O[18O]-   2.557e-23   2.340e-23   -22.592   -22.631    -0.039     (0)  
-   H[14C][18O]2O-   2.557e-23   2.340e-23   -22.592   -22.631    -0.039     (0)  
-   H[14C]O[18O]2-   2.557e-23   2.340e-23   -22.592   -22.631    -0.039     (0)  
-   [14C]O2[18O]-2   2.284e-23   1.600e-23   -22.641   -22.796    -0.155     (0)  
+   O2              0.000e+00   0.000e+00   -67.409   -67.409     0.001     (0)  
+   O[18O]          0.000e+00   0.000e+00   -69.808   -69.808     0.001     (0)  
+[13C](-4)     1.227e-18
+   [13C]H4         1.227e-18   1.229e-18   -17.911   -17.910     0.001     (0)  
+[13C](4)      6.520e-05
+   H[13C]O3-       5.259e-05   4.811e-05    -4.279    -4.318    -0.039     (0)  
+   [13C]O2         1.104e-05   1.106e-05    -4.957    -4.956     0.001     (0)  
+   CaH[13C]O3+     1.111e-06   1.019e-06    -5.954    -5.992    -0.037     (0)  
+   H[13C]O2[18O]-   1.049e-07   9.599e-08    -6.979    -7.018    -0.039     (0)  
+   H[13C]O[18O]O-   1.049e-07   9.599e-08    -6.979    -7.018    -0.039     (0)  
+   H[13C][18O]O2-   1.049e-07   9.599e-08    -6.979    -7.018    -0.039     (0)  
+   Ca[13C]O3       6.097e-08   6.107e-08    -7.215    -7.214     0.001     (0)  
+   [13C]O[18O]     4.590e-08   4.597e-08    -7.338    -7.337     0.001     (0)  
+   [13C]O3-2       3.127e-08   2.191e-08    -7.505    -7.659    -0.155     (0)  
+   CaH[13C]O2[18O]+   2.216e-09   2.033e-09    -8.654    -8.692    -0.037     (0)  
+   CaH[13C]O[18O]O+   2.216e-09   2.033e-09    -8.654    -8.692    -0.037     (0)  
+   CaH[13C][18O]O2+   2.216e-09   2.033e-09    -8.654    -8.692    -0.037     (0)  
+   Ca[13C]O2[18O]   3.649e-10   3.655e-10    -9.438    -9.437     0.001     (0)  
+   H[13C]O[18O]2-   2.093e-10   1.915e-10    -9.679    -9.718    -0.039     (0)  
+   H[13C][18O]2O-   2.093e-10   1.915e-10    -9.679    -9.718    -0.039     (0)  
+   H[13C][18O]O[18O]-   2.093e-10   1.915e-10    -9.679    -9.718    -0.039     (0)  
+   [13C]O2[18O]-2   1.872e-10   1.311e-10    -9.728    -9.882    -0.155     (0)  
+[14C](-4)     1.472e-31
+   [14C]H4         1.472e-31   1.475e-31   -30.832   -30.831     0.001     (0)  
+[14C](4)      7.878e-18
+   H[14C]O3-       6.364e-18   5.822e-18   -17.196   -17.235    -0.039     (0)  
+   [14C]O2         1.324e-18   1.326e-18   -17.878   -17.877     0.001     (0)  
+   CaH[14C]O3+     1.344e-19   1.233e-19   -18.872   -18.909    -0.037     (0)  
+   H[14C]O2[18O]-   1.270e-20   1.162e-20   -19.896   -19.935    -0.039     (0)  
+   H[14C]O[18O]O-   1.270e-20   1.162e-20   -19.896   -19.935    -0.039     (0)  
+   H[14C][18O]O2-   1.270e-20   1.162e-20   -19.896   -19.935    -0.039     (0)  
+   Ca[14C]O3       7.367e-21   7.379e-21   -20.133   -20.132     0.001     (0)  
+   [14C]O[18O]     5.506e-21   5.515e-21   -20.259   -20.258     0.001     (0)  
+   [14C]O3-2       3.779e-21   2.647e-21   -20.423   -20.577    -0.155     (0)  
+   CaH[14C]O2[18O]+   2.681e-22   2.460e-22   -21.572   -21.609    -0.037     (0)  
+   CaH[14C]O[18O]O+   2.681e-22   2.460e-22   -21.572   -21.609    -0.037     (0)  
+   CaH[14C][18O]O2+   2.681e-22   2.460e-22   -21.572   -21.609    -0.037     (0)  
+   Ca[14C]O2[18O]   4.410e-23   4.417e-23   -22.356   -22.355     0.001     (0)  
+   H[14C]O[18O]2-   2.533e-23   2.318e-23   -22.596   -22.635    -0.039     (0)  
+   H[14C][18O]2O-   2.533e-23   2.318e-23   -22.596   -22.635    -0.039     (0)  
+   H[14C][18O]O[18O]-   2.533e-23   2.318e-23   -22.596   -22.635    -0.039     (0)  
+   [14C]O2[18O]-2   2.262e-23   1.585e-23   -22.646   -22.800    -0.155     (0)  
 [18O](-2)     1.109e-01
    H2[18O]         1.108e-01   1.991e-03    -0.955    -2.701    -1.746     (0)  
-   HCO[18O]O-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
    HCO2[18O]-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
+   HCO[18O]O-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
    HC[18O]O2-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
 [18O](0)      0.000e+00
-   O[18O]          0.000e+00   0.000e+00   -69.578   -69.577     0.001     (0)  
-   [18O]2          0.000e+00   0.000e+00   -72.579   -72.578     0.001     (0)  
+   O[18O]          0.000e+00   0.000e+00   -69.808   -69.808     0.001     (0)  
+   [18O]2          0.000e+00   0.000e+00   -72.810   -72.809     0.001     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
   [13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
-  [13C]H4(g)      -15.51    -18.37   -2.86  [13C]H4
+  [13C]H4(g)      -15.05    -17.91   -2.86  [13C]H4
   [13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
   [13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
-  [14C][18O]2(g)  -21.77    -23.27   -1.50  [14C][18O]2
-  [14C]H4(g)      -28.43    -31.29   -2.86  [14C]H4
-  [14C]O2(g)      -16.40    -17.87   -1.47  [14C]O2
-  [14C]O[18O](g)  -18.79    -20.57   -1.79  [14C]O[18O]
-  [18O]2(g)       -70.29    -72.58   -2.29  [18O]2
+  [14C][18O]2(g)  -21.77    -23.28   -1.50  [14C][18O]2
+  [14C]H4(g)      -27.97    -30.83   -2.86  [14C]H4
+  [14C]O2(g)      -16.41    -17.88   -1.47  [14C]O2
+  [14C]O[18O](g)  -18.79    -20.58   -1.79  [14C]O[18O]
+  [18O]2(g)       -70.52    -72.81   -2.29  [18O]2
   C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
   Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
   Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
   Ca[13C]O3(s)     -1.96      6.24    8.20  Ca[13C]O3
   Ca[13C]O[18O]2(s)  -6.86      0.84    7.69  Ca[13C]O[18O]2
-  Ca[14C][18O]3(s) -22.93    -14.78    8.15  Ca[14C][18O]3
-  Ca[14C]O2[18O](s) -17.08     -9.38    7.70  Ca[14C]O2[18O]
+  Ca[14C][18O]3(s) -22.94    -14.78    8.15  Ca[14C][18O]3
+  Ca[14C]O2[18O](s) -17.09     -9.38    7.70  Ca[14C]O2[18O]
   Ca[14C]O3(s)    -14.87     -6.68    8.19  Ca[14C]O3
   Ca[14C]O[18O]2(s) -19.77    -12.08    7.69  Ca[14C]O[18O]2
   CaC[18O]3(s)     -8.07      0.09    8.16  CaC[18O]3
   CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
   CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
   Calcite          -0.01     -8.49   -8.48  CaCO3
-  CH4(g)          -13.56    -16.42   -2.86  CH4
+  CH4(g)          -13.10    -15.96   -2.86  CH4
   CO2(g)           -1.53     -3.00   -1.47  CO2
   CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-  H2(g)            -9.45    -12.60   -3.15  H2
+  H2(g)            -9.34    -12.49   -3.15  H2
   H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
   H2O(g)           -1.51     -0.00    1.51  H2O
-  O2(g)           -64.29    -67.18   -2.89  O2
-  O[18O](g)       -66.99    -69.88   -2.89  O[18O]
+  O2(g)           -64.52    -67.41   -2.89  O2
+  O[18O](g)       -67.22    -70.11   -2.89  O[18O]
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -22842,30 +22783,6 @@ Beginning of batch-reaction calculations.
 
 Reaction step 1.
 
-WARNING: Maximum iterations exceeded, 100
-
-WARNING: Numerical method failed with this set of convergence parameters.
-
-WARNING: Trying reduced tolerance 1e-16 ...
-
-WARNING: Maximum iterations exceeded, 200
-
-WARNING: Numerical method failed with this set of convergence parameters.
-
-WARNING: Trying increased tolerance 1e-14 ...
-
-WARNING: Maximum iterations exceeded, 200
-
-WARNING: Numerical method failed with this set of convergence parameters.
-
-WARNING: Trying diagonal scaling ...
-
-WARNING: Maximum iterations exceeded, 200
-
-WARNING: Numerical method failed with this set of convergence parameters.
-
-WARNING: Trying diagonal scaling and reduced tolerance 1e-16 ...
-
 Using solution 1.	Solution after simulation 88.
 Using solid solution assemblage 1.	With [14C]
 Using reaction 1.	
@@ -22909,38 +22826,38 @@ Calcite                                     5.00e-04
                           CaCO[18O]2(s)     6.21e-09     6.21e-09     1.24e-05
                            CaC[18O]3(s)     4.25e-12     4.25e-12     8.50e-09
                            Ca[13C]O3(s)     5.51e-06     5.51e-06     1.10e-02
-                      Ca[13C]O2[18O](s)     3.40e-08     3.40e-08     6.79e-05
-                      Ca[13C]O[18O]2(s)     6.97e-11     6.97e-11     1.39e-07
-                       Ca[13C][18O]3(s)     4.77e-14     4.77e-14     9.54e-11
-                           Ca[14C]O3(s)     6.21e-19     6.21e-19     1.24e-15
-                      Ca[14C]O2[18O](s)     3.82e-21     3.82e-21     7.65e-18
-                      Ca[14C]O[18O]2(s)     1.01e-27     1.01e-29     2.02e-24
-                       Ca[14C][18O]3(s)     1.01e-27     1.01e-29     2.02e-24
+                      Ca[13C]O2[18O](s)     3.39e-08     3.39e-08     6.78e-05
+                      Ca[13C]O[18O]2(s)     6.96e-11     6.96e-11     1.39e-07
+                       Ca[13C][18O]3(s)     4.76e-14     4.76e-14     9.52e-11
+                           Ca[14C]O3(s)     6.15e-19     6.15e-19     1.23e-15
+                      Ca[14C]O2[18O](s)     3.79e-21     3.79e-21     7.57e-18
+                      Ca[14C]O[18O]2(s)     7.77e-24     7.77e-24     1.55e-20
+                       Ca[14C][18O]3(s)     5.32e-27     4.32e-27     1.06e-23
 
 --------------------------------Isotope Ratios---------------------------------
 
             Isotope Ratio	       Ratio	    Input Units
 
-     R(18O)              	 1.99520e-03	        -4.9852  permil    
-     R(13C)              	 1.11830e-02	        0.25345  permil    
-     R(14C)              	 1.25465e-15	         0.1067  pmc       
-     R(18O) H2O(l)       	 1.99520e-03	        -4.9867  permil    
+     R(18O)              	 1.99520e-03	        -4.9849  permil    
+     R(13C)              	 1.11644e-02	        -1.4105  permil    
+     R(14C)              	 1.24276e-15	        0.10569  pmc       
+     R(18O) H2O(l)       	 1.99520e-03	        -4.9864  permil    
      R(18O) OH-          	 1.92123e-03	        -41.874  permil    
-     R(18O) H3O+         	 2.04134e-03	         18.021  permil    
-     R(13C) CO2(aq)      	 1.11030e-02	        -6.9049  permil    
-     R(14C) CO2(aq)      	 1.23674e-15	        0.10518  pmc       
-     R(18O) CO2(aq)      	 2.07917e-03	         36.887  permil    
-     R(18O) HCO3-        	 1.99520e-03	        -4.9867  permil    
-     R(13C) HCO3-        	 1.11996e-02	         1.7349  permil    
-     R(14C) HCO3-        	 1.25835e-15	        0.10701  pmc       
-     R(18O) CO3-2        	 1.99520e-03	        -4.9867  permil    
-     R(13C) CO3-2        	 1.11835e-02	        0.29729  permil    
-     R(14C) CO3-2        	 1.25475e-15	        0.10671  pmc       
-     R(13C) CH4(aq)      	 1.11030e-02	        -6.9049  permil    
-     R(14C) CH4(aq)      	 1.23674e-15	        0.10518  pmc       
+     R(18O) H3O+         	 2.04134e-03	         18.022  permil    
+     R(13C) CO2(aq)      	 1.10845e-02	         -8.557  permil    
+     R(14C) CO2(aq)      	 1.22502e-15	        0.10418  pmc       
+     R(18O) CO2(aq)      	 2.07917e-03	         36.888  permil    
+     R(18O) HCO3-        	 1.99520e-03	        -4.9864  permil    
+     R(13C) HCO3-        	 1.11810e-02	       0.068444  permil    
+     R(14C) HCO3-        	 1.24643e-15	          0.106  pmc       
+     R(18O) CO3-2        	 1.99520e-03	        -4.9864  permil    
+     R(13C) CO3-2        	 1.11649e-02	        -1.3667  permil    
+     R(14C) CO3-2        	 1.24285e-15	        0.10569  pmc       
+     R(13C) CH4(aq)      	 1.10845e-02	         -8.557  permil    
+     R(14C) CH4(aq)      	 1.22502e-15	        0.10418  pmc       
      R(18O) Calcite      	 2.05264e-03	          23.66  permil    
-     R(13C) Calcite      	 1.12218e-02	          3.719  permil    
-     R(14C) Calcite      	 1.26333e-15	        0.10744  pmc       
+     R(13C) Calcite      	 1.12031e-02	         2.0492  permil    
+     R(14C) Calcite      	 1.25137e-15	        0.10642  pmc       
 
 --------------------------------Isotope Alphas---------------------------------
 
@@ -22951,17 +22868,17 @@ Calcite                                     5.00e-04
 Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
 Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
 Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1    4.4409e-13             0
+Alpha 18O HCO3-/H2O(l)                            1   -3.6637e-12             0
 Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
 Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1   -1.7476e-09             0
+Alpha 18O CO3-2/H2O(l)                            1   -1.4966e-09             0
 Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
 Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
-Alpha 13C CH4(aq)/CO2(aq)                         1   -5.3291e-12             0
-Alpha 14C CH4(aq)/CO2(aq)                         1    1.3101e-11             0
+Alpha 13C CH4(aq)/CO2(aq)                         1   -1.1102e-13             0
+Alpha 14C CH4(aq)/CO2(aq)                         1    1.0214e-11             0
 Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
 Alpha 13C Calcite/CO2(aq)                    1.0107        10.641        10.641
-Alpha 14C Calcite/CO2(aq)                    1.0215        21.269        21.282
+Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 
 -----------------------------Solution composition------------------------------
 
@@ -22969,43 +22886,43 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.269        21.282
 
 	C                 5.840e-03   5.823e-03
 	Ca                2.451e-03   2.444e-03
-	[13C]             6.531e-05   6.511e-05
-	[14C]             7.327e-18   7.305e-18
+	[13C]             6.520e-05   6.501e-05
+	[14C]             7.257e-18   7.236e-18
 	[18O]             1.109e-01   1.106e-01
 
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.989      Charge balance
-                                       pe  =  -2.282      Adjusted to redox equilibrium
+                                       pe  =  -2.322      Adjusted to redox equilibrium
                         Activity of water  =   0.998
                  Ionic strength (mol/kgw)  =   7.138e-03
                        Mass of water (kg)  =   9.971e-01
                  Total alkalinity (eq/kg)  =   4.902e-03
                        Total CO2 (mol/kg)  =   5.840e-03
-                         Temperature (�C)  =  25.00
-                  Electrical balance (eq)  =   3.452e-13
+                         Temperature (°C)  =  25.00
+                  Electrical balance (eq)  =   3.392e-13
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
-                               Iterations  =  67 (771 overall)
+                               Iterations  =  78
                                   Total H  = 1.110126e+02
                                   Total O  = 5.540996e+01
 
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm�/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
    H3O+            1.111e-07   1.027e-07    -6.954    -6.989    -0.034      0.00
    OH-             1.063e-07   9.713e-08    -6.973    -7.013    -0.039     (0)  
    H2O             5.556e+01   9.980e-01     1.745    -0.001     0.000     18.07
-C(-4)         5.530e-17
-   CH4             5.530e-17   5.539e-17   -16.257   -16.257     0.001     (0)  
+C(-4)         1.162e-16
+   CH4             1.162e-16   1.164e-16   -15.935   -15.934     0.001     (0)  
 C(4)          5.840e-03
    HCO3-           4.703e-03   4.303e-03    -2.328    -2.366    -0.039     (0)  
    CO2             9.958e-04   9.974e-04    -3.002    -3.001     0.001     (0)  
    CaHCO3+         9.932e-05   9.111e-05    -4.003    -4.040    -0.037     (0)  
+   HCO2[18O]-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
    HCO[18O]O-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
    HC[18O]O2-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
-   HCO2[18O]-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
    CaCO3           5.460e-06   5.469e-06    -5.263    -5.262     0.001     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CO3-2           2.801e-06   1.962e-06    -5.553    -5.707    -0.155     (0)  
@@ -23013,112 +22930,112 @@ C(4)          5.840e-03
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-   HC[18O]2O-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HCO[18O]2-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
+   HC[18O]2O-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    CO2[18O]-2      1.677e-08   1.175e-08    -7.776    -7.930    -0.155     (0)  
 Ca            2.451e-03
    Ca+2            2.345e-03   1.659e-03    -2.630    -2.780    -0.150     (0)  
    CaHCO3+         9.932e-05   9.111e-05    -4.003    -4.040    -0.037     (0)  
    CaCO3           5.460e-06   5.469e-06    -5.263    -5.262     0.001     (0)  
-   CaH[13C]O3+     1.112e-06   1.020e-06    -5.954    -5.991    -0.037     (0)  
+   CaH[13C]O3+     1.111e-06   1.019e-06    -5.954    -5.992    -0.037     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   Ca[13C]O3       6.107e-08   6.117e-08    -7.214    -7.213     0.001     (0)  
+   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   Ca[13C]O3       6.097e-08   6.107e-08    -7.215    -7.214     0.001     (0)  
    CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-H(0)          5.476e-13
-   H2              2.738e-13   2.742e-13   -12.563   -12.562     0.001     (0)  
+H(0)          6.592e-13
+   H2              3.296e-13   3.302e-13   -12.482   -12.481     0.001     (0)  
 O(0)          0.000e+00
-   O2              0.000e+00   0.000e+00   -67.259   -67.258     0.001     (0)  
-   O[18O]          0.000e+00   0.000e+00   -69.658   -69.657     0.001     (0)  
-[13C](-4)     6.140e-19
-   [13C]H4         6.140e-19   6.150e-19   -18.212   -18.211     0.001     (0)  
-[13C](4)      6.531e-05
-   H[13C]O3-       5.268e-05   4.819e-05    -4.278    -4.317    -0.039     (0)  
-   [13C]O2         1.106e-05   1.107e-05    -4.956    -4.956     0.001     (0)  
-   CaH[13C]O3+     1.112e-06   1.020e-06    -5.954    -5.991    -0.037     (0)  
-   H[13C]O[18O]O-   1.051e-07   9.615e-08    -6.978    -7.017    -0.039     (0)  
-   H[13C][18O]O2-   1.051e-07   9.615e-08    -6.978    -7.017    -0.039     (0)  
-   H[13C]O2[18O]-   1.051e-07   9.615e-08    -6.978    -7.017    -0.039     (0)  
-   Ca[13C]O3       6.107e-08   6.117e-08    -7.214    -7.213     0.001     (0)  
-   [13C]O[18O]     4.597e-08   4.605e-08    -7.337    -7.337     0.001     (0)  
-   [13C]O3-2       3.133e-08   2.195e-08    -7.504    -7.659    -0.155     (0)  
-   CaH[13C]O2[18O]+   2.219e-09   2.036e-09    -8.654    -8.691    -0.037     (0)  
-   CaH[13C]O[18O]O+   2.219e-09   2.036e-09    -8.654    -8.691    -0.037     (0)  
-   CaH[13C][18O]O2+   2.219e-09   2.036e-09    -8.654    -8.691    -0.037     (0)  
-   Ca[13C]O2[18O]   3.655e-10   3.661e-10    -9.437    -9.436     0.001     (0)  
-   H[13C][18O]O[18O]-   2.097e-10   1.918e-10    -9.678    -9.717    -0.039     (0)  
-   H[13C]O[18O]2-   2.097e-10   1.918e-10    -9.678    -9.717    -0.039     (0)  
-   H[13C][18O]2O-   2.097e-10   1.918e-10    -9.678    -9.717    -0.039     (0)  
-   [13C]O2[18O]-2   1.875e-10   1.314e-10    -9.727    -9.882    -0.155     (0)  
-[14C](-4)     6.839e-32
-   [14C]H4         6.839e-32   6.850e-32   -31.165   -31.164     0.001     (0)  
-[14C](4)      7.327e-18
-   H[14C]O3-       5.918e-18   5.415e-18   -17.228   -17.266    -0.039     (0)  
-   [14C]O2         1.232e-18   1.234e-18   -17.910   -17.909     0.001     (0)  
-   CaH[14C]O3+     1.250e-19   1.146e-19   -18.903   -18.941    -0.037     (0)  
-   H[14C][18O]O2-   1.181e-20   1.080e-20   -19.928   -19.966    -0.039     (0)  
-   H[14C]O2[18O]-   1.181e-20   1.080e-20   -19.928   -19.966    -0.039     (0)  
-   H[14C]O[18O]O-   1.181e-20   1.080e-20   -19.928   -19.966    -0.039     (0)  
-   Ca[14C]O3       6.851e-21   6.863e-21   -20.164   -20.164     0.001     (0)  
-   [14C]O[18O]     5.121e-21   5.129e-21   -20.291   -20.290     0.001     (0)  
-   [14C]O3-2       3.515e-21   2.462e-21   -20.454   -20.609    -0.155     (0)  
-   CaH[14C]O[18O]O+   2.494e-22   2.287e-22   -21.603   -21.641    -0.037     (0)  
-   CaH[14C]O2[18O]+   2.494e-22   2.287e-22   -21.603   -21.641    -0.037     (0)  
-   CaH[14C][18O]O2+   2.494e-22   2.287e-22   -21.603   -21.641    -0.037     (0)  
-   Ca[14C]O2[18O]   4.101e-23   4.108e-23   -22.387   -22.386     0.001     (0)  
-   H[14C][18O]2O-   2.356e-23   2.155e-23   -22.628   -22.666    -0.039     (0)  
-   H[14C]O[18O]2-   2.356e-23   2.155e-23   -22.628   -22.666    -0.039     (0)  
-   H[14C][18O]O[18O]-   2.356e-23   2.155e-23   -22.628   -22.666    -0.039     (0)  
-   [14C]O2[18O]-2   2.104e-23   1.474e-23   -22.677   -22.832    -0.155     (0)  
+   O2              0.000e+00   0.000e+00   -67.420   -67.419     0.001     (0)  
+   O[18O]          0.000e+00   0.000e+00   -69.819   -69.818     0.001     (0)  
+[13C](-4)     1.288e-18
+   [13C]H4         1.288e-18   1.290e-18   -17.890   -17.889     0.001     (0)  
+[13C](4)      6.520e-05
+   H[13C]O3-       5.259e-05   4.811e-05    -4.279    -4.318    -0.039     (0)  
+   [13C]O2         1.104e-05   1.106e-05    -4.957    -4.956     0.001     (0)  
+   CaH[13C]O3+     1.111e-06   1.019e-06    -5.954    -5.992    -0.037     (0)  
+   H[13C]O2[18O]-   1.049e-07   9.599e-08    -6.979    -7.018    -0.039     (0)  
+   H[13C]O[18O]O-   1.049e-07   9.599e-08    -6.979    -7.018    -0.039     (0)  
+   H[13C][18O]O2-   1.049e-07   9.599e-08    -6.979    -7.018    -0.039     (0)  
+   Ca[13C]O3       6.097e-08   6.107e-08    -7.215    -7.214     0.001     (0)  
+   [13C]O[18O]     4.590e-08   4.597e-08    -7.338    -7.337     0.001     (0)  
+   [13C]O3-2       3.127e-08   2.191e-08    -7.505    -7.659    -0.155     (0)  
+   CaH[13C]O2[18O]+   2.216e-09   2.033e-09    -8.654    -8.692    -0.037     (0)  
+   CaH[13C]O[18O]O+   2.216e-09   2.033e-09    -8.654    -8.692    -0.037     (0)  
+   CaH[13C][18O]O2+   2.216e-09   2.033e-09    -8.654    -8.692    -0.037     (0)  
+   Ca[13C]O2[18O]   3.649e-10   3.655e-10    -9.438    -9.437     0.001     (0)  
+   H[13C]O[18O]2-   2.093e-10   1.915e-10    -9.679    -9.718    -0.039     (0)  
+   H[13C][18O]2O-   2.093e-10   1.915e-10    -9.679    -9.718    -0.039     (0)  
+   H[13C][18O]O[18O]-   2.093e-10   1.915e-10    -9.679    -9.718    -0.039     (0)  
+   [13C]O2[18O]-2   1.872e-10   1.311e-10    -9.728    -9.882    -0.155     (0)  
+[14C](-4)     1.423e-31
+   [14C]H4         1.423e-31   1.426e-31   -30.847   -30.846     0.001     (0)  
+[14C](4)      7.257e-18
+   H[14C]O3-       5.862e-18   5.363e-18   -17.232   -17.271    -0.039     (0)  
+   [14C]O2         1.220e-18   1.222e-18   -17.914   -17.913     0.001     (0)  
+   CaH[14C]O3+     1.238e-19   1.136e-19   -18.907   -18.945    -0.037     (0)  
+   H[14C]O2[18O]-   1.170e-20   1.070e-20   -19.932   -19.971    -0.039     (0)  
+   H[14C]O[18O]O-   1.170e-20   1.070e-20   -19.932   -19.971    -0.039     (0)  
+   H[14C][18O]O2-   1.170e-20   1.070e-20   -19.932   -19.971    -0.039     (0)  
+   Ca[14C]O3       6.787e-21   6.798e-21   -20.168   -20.168     0.001     (0)  
+   [14C]O[18O]     5.073e-21   5.081e-21   -20.295   -20.294     0.001     (0)  
+   [14C]O3-2       3.481e-21   2.439e-21   -20.458   -20.613    -0.155     (0)  
+   CaH[14C]O2[18O]+   2.470e-22   2.266e-22   -21.607   -21.645    -0.037     (0)  
+   CaH[14C]O[18O]O+   2.470e-22   2.266e-22   -21.607   -21.645    -0.037     (0)  
+   CaH[14C][18O]O2+   2.470e-22   2.266e-22   -21.607   -21.645    -0.037     (0)  
+   Ca[14C]O2[18O]   4.062e-23   4.069e-23   -22.391   -22.391     0.001     (0)  
+   H[14C]O[18O]2-   2.334e-23   2.135e-23   -22.632   -22.671    -0.039     (0)  
+   H[14C][18O]2O-   2.334e-23   2.135e-23   -22.632   -22.671    -0.039     (0)  
+   H[14C][18O]O[18O]-   2.334e-23   2.135e-23   -22.632   -22.671    -0.039     (0)  
+   [14C]O2[18O]-2   2.084e-23   1.460e-23   -22.681   -22.836    -0.155     (0)  
 [18O](-2)     1.109e-01
    H2[18O]         1.108e-01   1.991e-03    -0.955    -2.701    -1.746     (0)  
-   HCO[18O]O-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
    HCO2[18O]-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
+   HCO[18O]O-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
    HC[18O]O2-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
 [18O](0)      0.000e+00
-   O[18O]          0.000e+00   0.000e+00   -69.658   -69.657     0.001     (0)  
-   [18O]2          0.000e+00   0.000e+00   -72.659   -72.658     0.001     (0)  
+   O[18O]          0.000e+00   0.000e+00   -69.819   -69.818     0.001     (0)  
+   [18O]2          0.000e+00   0.000e+00   -72.820   -72.819     0.001     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
   [13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
-  [13C]H4(g)      -15.35    -18.21   -2.86  [13C]H4
+  [13C]H4(g)      -15.03    -17.89   -2.86  [13C]H4
   [13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
   [13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
   [14C][18O]2(g)  -21.81    -23.31   -1.50  [14C][18O]2
-  [14C]H4(g)      -28.30    -31.16   -2.86  [14C]H4
+  [14C]H4(g)      -27.99    -30.85   -2.86  [14C]H4
   [14C]O2(g)      -16.44    -17.91   -1.47  [14C]O2
-  [14C]O[18O](g)  -18.82    -20.61   -1.79  [14C]O[18O]
-  [18O]2(g)       -70.37    -72.66   -2.29  [18O]2
+  [14C]O[18O](g)  -18.83    -20.61   -1.79  [14C]O[18O]
+  [18O]2(g)       -70.53    -72.82   -2.29  [18O]2
   C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
   Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
   Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
   Ca[13C]O3(s)     -1.96      6.24    8.20  Ca[13C]O3
   Ca[13C]O[18O]2(s)  -6.86      0.84    7.69  Ca[13C]O[18O]2
-  Ca[14C][18O]3(s) -22.97    -14.81    8.15  Ca[14C][18O]3
-  Ca[14C]O2[18O](s) -17.12     -9.41    7.70  Ca[14C]O2[18O]
-  Ca[14C]O3(s)    -14.91     -6.71    8.19  Ca[14C]O3
-  Ca[14C]O[18O]2(s) -19.80    -12.11    7.69  Ca[14C]O[18O]2
+  Ca[14C][18O]3(s) -22.97    -14.82    8.15  Ca[14C][18O]3
+  Ca[14C]O2[18O](s) -17.12     -9.42    7.70  Ca[14C]O2[18O]
+  Ca[14C]O3(s)    -14.91     -6.72    8.19  Ca[14C]O3
+  Ca[14C]O[18O]2(s) -19.81    -12.12    7.69  Ca[14C]O[18O]2
   CaC[18O]3(s)     -8.07      0.09    8.16  CaC[18O]3
   CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
   CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
   Calcite          -0.01     -8.49   -8.48  CaCO3
-  CH4(g)          -13.40    -16.26   -2.86  CH4
+  CH4(g)          -13.07    -15.93   -2.86  CH4
   CO2(g)           -1.53     -3.00   -1.47  CO2
   CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-  H2(g)            -9.41    -12.56   -3.15  H2
+  H2(g)            -9.33    -12.48   -3.15  H2
   H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
   H2O(g)           -1.51     -0.00    1.51  H2O
-  O2(g)           -64.37    -67.26   -2.89  O2
-  O[18O](g)       -67.07    -69.96   -2.89  O[18O]
+  O2(g)           -64.53    -67.42   -2.89  O2
+  O[18O](g)       -67.23    -70.12   -2.89  O[18O]
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -23142,6 +23059,12 @@ Beginning of batch-reaction calculations.
 
 Reaction step 1.
 
+WARNING: Maximum iterations exceeded, 100
+
+WARNING: Numerical method failed with this set of convergence parameters.
+
+WARNING: Trying reduced tolerance 1e-16 ...
+
 Using solution 1.	Solution after simulation 89.
 Using solid solution assemblage 1.	With [14C]
 Using reaction 1.	
@@ -23185,38 +23108,38 @@ Calcite                                     5.00e-04
                           CaCO[18O]2(s)     6.21e-09     6.21e-09     1.24e-05
                            CaC[18O]3(s)     4.25e-12     4.25e-12     8.50e-09
                            Ca[13C]O3(s)     5.51e-06     5.51e-06     1.10e-02
-                      Ca[13C]O2[18O](s)     3.40e-08     3.40e-08     6.79e-05
-                      Ca[13C]O[18O]2(s)     6.97e-11     6.97e-11     1.39e-07
-                       Ca[13C][18O]3(s)     4.77e-14     4.77e-14     9.54e-11
-                           Ca[14C]O3(s)     5.72e-19     5.72e-19     1.14e-15
-                      Ca[14C]O2[18O](s)     3.52e-21     3.52e-21     7.04e-18
-                      Ca[14C]O[18O]2(s)     7.23e-24     7.23e-24     1.45e-20
-                       Ca[14C][18O]3(s)     1.01e-27     1.01e-29     2.02e-24
+                      Ca[13C]O2[18O](s)     3.39e-08     3.39e-08     6.78e-05
+                      Ca[13C]O[18O]2(s)     6.96e-11     6.96e-11     1.39e-07
+                       Ca[13C][18O]3(s)     4.76e-14     4.76e-14     9.52e-11
+                           Ca[14C]O3(s)     5.67e-19     5.67e-19     1.13e-15
+                      Ca[14C]O2[18O](s)     3.49e-21     3.49e-21     6.98e-18
+                      Ca[14C]O[18O]2(s)     7.16e-24     7.16e-24     1.43e-20
+                       Ca[14C][18O]3(s)     4.90e-27     3.90e-27     9.80e-24
 
 --------------------------------Isotope Ratios---------------------------------
 
             Isotope Ratio	       Ratio	    Input Units
 
-     R(18O)              	 1.99520e-03	         -4.985  permil    
-     R(13C)              	 1.11816e-02	        0.12457  permil    
-     R(14C)              	 1.15582e-15	       0.098293  pmc       
-     R(18O) H2O(l)       	 1.99520e-03	        -4.9866  permil    
+     R(18O)              	 1.99520e-03	        -4.9847  permil    
+     R(13C)              	 1.11645e-02	        -1.4087  permil    
+     R(14C)              	 1.14486e-15	       0.097362  pmc       
+     R(18O) H2O(l)       	 1.99520e-03	        -4.9862  permil    
      R(18O) OH-          	 1.92123e-03	        -41.874  permil    
-     R(18O) H3O+         	 2.04134e-03	         18.021  permil    
-     R(13C) CO2(aq)      	 1.11016e-02	        -7.0329  permil    
-     R(14C) CO2(aq)      	 1.13932e-15	        0.09689  pmc       
+     R(18O) H3O+         	 2.04134e-03	         18.022  permil    
+     R(13C) CO2(aq)      	 1.10846e-02	        -8.5552  permil    
+     R(14C) CO2(aq)      	 1.12852e-15	       0.095972  pmc       
      R(18O) CO2(aq)      	 2.07917e-03	         36.888  permil    
-     R(18O) HCO3-        	 1.99520e-03	        -4.9866  permil    
-     R(13C) HCO3-        	 1.11982e-02	         1.6058  permil    
-     R(14C) HCO3-        	 1.15923e-15	       0.098583  pmc       
-     R(18O) CO3-2        	 1.99520e-03	        -4.9866  permil    
-     R(13C) CO3-2        	 1.11821e-02	         0.1684  permil    
-     R(14C) CO3-2        	 1.15590e-15	       0.098301  pmc       
-     R(13C) CH4(aq)      	 1.11016e-02	        -7.0329  permil    
-     R(14C) CH4(aq)      	 1.13932e-15	        0.09689  pmc       
+     R(18O) HCO3-        	 1.99520e-03	        -4.9862  permil    
+     R(13C) HCO3-        	 1.11810e-02	       0.070221  permil    
+     R(14C) HCO3-        	 1.14824e-15	       0.097649  pmc       
+     R(18O) CO3-2        	 1.99520e-03	        -4.9862  permil    
+     R(13C) CO3-2        	 1.11649e-02	         -1.365  permil    
+     R(14C) CO3-2        	 1.14495e-15	       0.097369  pmc       
+     R(13C) CH4(aq)      	 1.10846e-02	        -8.5552  permil    
+     R(14C) CH4(aq)      	 1.12852e-15	       0.095972  pmc       
      R(18O) Calcite      	 2.05264e-03	          23.66  permil    
-     R(13C) Calcite      	 1.12203e-02	         3.5896  permil    
-     R(14C) Calcite      	 1.16383e-15	       0.098974  pmc       
+     R(13C) Calcite      	 1.12031e-02	          2.051  permil    
+     R(14C) Calcite      	 1.15280e-15	       0.098036  pmc       
 
 --------------------------------Isotope Alphas---------------------------------
 
@@ -23227,14 +23150,14 @@ Calcite                                     5.00e-04
 Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
 Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
 Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1   -4.4409e-13             0
+Alpha 18O HCO3-/H2O(l)                            1   -2.5535e-12             0
 Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
 Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1   -1.5152e-09             0
+Alpha 18O CO3-2/H2O(l)                            1   -1.7502e-09             0
 Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
 Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
-Alpha 13C CH4(aq)/CO2(aq)                         1    6.2172e-12             0
-Alpha 14C CH4(aq)/CO2(aq)                         1    6.2172e-12             0
+Alpha 13C CH4(aq)/CO2(aq)                         1    1.0436e-11             0
+Alpha 14C CH4(aq)/CO2(aq)                         1    1.6431e-11             0
 Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
 Alpha 13C Calcite/CO2(aq)                    1.0107        10.641        10.641
 Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
@@ -23245,156 +23168,156 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 
 	C                 5.840e-03   5.823e-03
 	Ca                2.451e-03   2.444e-03
-	[13C]             6.530e-05   6.511e-05
-	[14C]             6.750e-18   6.730e-18
+	[13C]             6.520e-05   6.501e-05
+	[14C]             6.686e-18   6.666e-18
 	[18O]             1.109e-01   1.106e-01
 
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.989      Charge balance
-                                       pe  =  -2.306      Adjusted to redox equilibrium
+                                       pe  =  -2.337      Adjusted to redox equilibrium
                         Activity of water  =   0.998
                  Ionic strength (mol/kgw)  =   7.138e-03
                        Mass of water (kg)  =   9.971e-01
                  Total alkalinity (eq/kg)  =   4.902e-03
                        Total CO2 (mol/kg)  =   5.840e-03
-                         Temperature (�C)  =  25.00
-                  Electrical balance (eq)  =   3.452e-13
+                         Temperature (°C)  =  25.00
+                  Electrical balance (eq)  =   3.425e-13
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
-                               Iterations  =  29
+                               Iterations  =  53 (154 overall)
                                   Total H  = 1.110126e+02
                                   Total O  = 5.540996e+01
 
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm�/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
    H3O+            1.111e-07   1.027e-07    -6.954    -6.989    -0.034      0.00
    OH-             1.063e-07   9.713e-08    -6.973    -7.013    -0.039     (0)  
    H2O             5.556e+01   9.980e-01     1.745    -0.001     0.000     18.07
-C(-4)         8.661e-17
-   CH4             8.661e-17   8.675e-17   -16.062   -16.062     0.001     (0)  
+C(-4)         1.517e-16
+   CH4             1.517e-16   1.520e-16   -15.819   -15.818     0.001     (0)  
 C(4)          5.840e-03
    HCO3-           4.703e-03   4.303e-03    -2.328    -2.366    -0.039     (0)  
    CO2             9.958e-04   9.974e-04    -3.002    -3.001     0.001     (0)  
    CaHCO3+         9.932e-05   9.111e-05    -4.003    -4.040    -0.037     (0)  
-   HC[18O]O2-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
    HCO2[18O]-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
    HCO[18O]O-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
+   HC[18O]O2-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
    CaCO3           5.460e-06   5.469e-06    -5.263    -5.262     0.001     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CO3-2           2.801e-06   1.962e-06    -5.553    -5.707    -0.155     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-   HC[18O]2O-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HCO[18O]2-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
+   HC[18O]2O-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    CO2[18O]-2      1.677e-08   1.175e-08    -7.776    -7.930    -0.155     (0)  
 Ca            2.451e-03
    Ca+2            2.345e-03   1.659e-03    -2.630    -2.780    -0.150     (0)  
    CaHCO3+         9.932e-05   9.111e-05    -4.003    -4.040    -0.037     (0)  
    CaCO3           5.460e-06   5.469e-06    -5.263    -5.262     0.001     (0)  
-   CaH[13C]O3+     1.112e-06   1.020e-06    -5.954    -5.991    -0.037     (0)  
+   CaH[13C]O3+     1.111e-06   1.019e-06    -5.954    -5.992    -0.037     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   Ca[13C]O3       6.106e-08   6.116e-08    -7.214    -7.214     0.001     (0)  
+   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   Ca[13C]O3       6.097e-08   6.107e-08    -7.215    -7.214     0.001     (0)  
    CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-H(0)          6.126e-13
-   H2              3.063e-13   3.068e-13   -12.514   -12.513     0.001     (0)  
+H(0)          7.047e-13
+   H2              3.524e-13   3.530e-13   -12.453   -12.452     0.001     (0)  
 O(0)          0.000e+00
-   O2              0.000e+00   0.000e+00   -67.356   -67.355     0.001     (0)  
-   O[18O]          0.000e+00   0.000e+00   -69.755   -69.754     0.001     (0)  
-[13C](-4)     9.615e-19
-   [13C]H4         9.615e-19   9.631e-19   -18.017   -18.016     0.001     (0)  
-[13C](4)      6.530e-05
-   H[13C]O3-       5.267e-05   4.818e-05    -4.278    -4.317    -0.039     (0)  
-   [13C]O2         1.105e-05   1.107e-05    -4.956    -4.956     0.001     (0)  
-   CaH[13C]O3+     1.112e-06   1.020e-06    -5.954    -5.991    -0.037     (0)  
-   H[13C][18O]O2-   1.051e-07   9.614e-08    -6.978    -7.017    -0.039     (0)  
-   H[13C]O2[18O]-   1.051e-07   9.614e-08    -6.978    -7.017    -0.039     (0)  
-   H[13C]O[18O]O-   1.051e-07   9.614e-08    -6.978    -7.017    -0.039     (0)  
-   Ca[13C]O3       6.106e-08   6.116e-08    -7.214    -7.214     0.001     (0)  
-   [13C]O[18O]     4.597e-08   4.604e-08    -7.338    -7.337     0.001     (0)  
-   [13C]O3-2       3.132e-08   2.194e-08    -7.504    -7.659    -0.155     (0)  
-   CaH[13C]O[18O]O+   2.219e-09   2.036e-09    -8.654    -8.691    -0.037     (0)  
-   CaH[13C][18O]O2+   2.219e-09   2.036e-09    -8.654    -8.691    -0.037     (0)  
-   CaH[13C]O2[18O]+   2.219e-09   2.036e-09    -8.654    -8.691    -0.037     (0)  
-   Ca[13C]O2[18O]   3.655e-10   3.661e-10    -9.437    -9.436     0.001     (0)  
-   H[13C][18O]O[18O]-   2.097e-10   1.918e-10    -9.678    -9.717    -0.039     (0)  
-   H[13C]O[18O]2-   2.097e-10   1.918e-10    -9.678    -9.717    -0.039     (0)  
-   H[13C][18O]2O-   2.097e-10   1.918e-10    -9.678    -9.717    -0.039     (0)  
-   [13C]O2[18O]-2   1.875e-10   1.313e-10    -9.727    -9.882    -0.155     (0)  
-[14C](-4)     9.867e-32
-   [14C]H4         9.867e-32   9.883e-32   -31.006   -31.005     0.001     (0)  
-[14C](4)      6.750e-18
-   H[14C]O3-       5.452e-18   4.988e-18   -17.263   -17.302    -0.039     (0)  
-   [14C]O2         1.134e-18   1.136e-18   -17.945   -17.944     0.001     (0)  
-   CaH[14C]O3+     1.151e-19   1.056e-19   -18.939   -18.976    -0.037     (0)  
-   H[14C][18O]O2-   1.088e-20   9.952e-21   -19.963   -20.002    -0.039     (0)  
-   H[14C]O2[18O]-   1.088e-20   9.952e-21   -19.963   -20.002    -0.039     (0)  
-   H[14C]O[18O]O-   1.088e-20   9.952e-21   -19.963   -20.002    -0.039     (0)  
-   Ca[14C]O3       6.312e-21   6.322e-21   -20.200   -20.199     0.001     (0)  
-   [14C]O[18O]     4.718e-21   4.725e-21   -20.326   -20.326     0.001     (0)  
-   [14C]O3-2       3.238e-21   2.268e-21   -20.490   -20.644    -0.155     (0)  
-   CaH[14C]O[18O]O+   2.297e-22   2.107e-22   -21.639   -21.676    -0.037     (0)  
-   CaH[14C]O2[18O]+   2.297e-22   2.107e-22   -21.639   -21.676    -0.037     (0)  
-   CaH[14C][18O]O2+   2.297e-22   2.107e-22   -21.639   -21.676    -0.037     (0)  
-   Ca[14C]O2[18O]   3.778e-23   3.784e-23   -22.423   -22.422     0.001     (0)  
-   H[14C]O[18O]2-   2.170e-23   1.986e-23   -22.663   -22.702    -0.039     (0)  
-   H[14C][18O]O[18O]-   2.170e-23   1.986e-23   -22.663   -22.702    -0.039     (0)  
-   H[14C][18O]2O-   2.170e-23   1.986e-23   -22.663   -22.702    -0.039     (0)  
-   [14C]O2[18O]-2   1.938e-23   1.358e-23   -22.713   -22.867    -0.155     (0)  
+   O2              0.000e+00   0.000e+00   -67.478   -67.477     0.001     (0)  
+   O[18O]          0.000e+00   0.000e+00   -69.877   -69.876     0.001     (0)  
+[13C](-4)     1.682e-18
+   [13C]H4         1.682e-18   1.685e-18   -17.774   -17.773     0.001     (0)  
+[13C](4)      6.520e-05
+   H[13C]O3-       5.259e-05   4.811e-05    -4.279    -4.318    -0.039     (0)  
+   [13C]O2         1.104e-05   1.106e-05    -4.957    -4.956     0.001     (0)  
+   CaH[13C]O3+     1.111e-06   1.019e-06    -5.954    -5.992    -0.037     (0)  
+   H[13C]O2[18O]-   1.049e-07   9.599e-08    -6.979    -7.018    -0.039     (0)  
+   H[13C]O[18O]O-   1.049e-07   9.599e-08    -6.979    -7.018    -0.039     (0)  
+   H[13C][18O]O2-   1.049e-07   9.599e-08    -6.979    -7.018    -0.039     (0)  
+   Ca[13C]O3       6.097e-08   6.107e-08    -7.215    -7.214     0.001     (0)  
+   [13C]O[18O]     4.590e-08   4.597e-08    -7.338    -7.337     0.001     (0)  
+   [13C]O3-2       3.127e-08   2.191e-08    -7.505    -7.659    -0.155     (0)  
+   CaH[13C]O2[18O]+   2.216e-09   2.033e-09    -8.654    -8.692    -0.037     (0)  
+   CaH[13C]O[18O]O+   2.216e-09   2.033e-09    -8.654    -8.692    -0.037     (0)  
+   CaH[13C][18O]O2+   2.216e-09   2.033e-09    -8.654    -8.692    -0.037     (0)  
+   Ca[13C]O2[18O]   3.649e-10   3.655e-10    -9.438    -9.437     0.001     (0)  
+   H[13C]O[18O]2-   2.093e-10   1.915e-10    -9.679    -9.718    -0.039     (0)  
+   H[13C][18O]2O-   2.093e-10   1.915e-10    -9.679    -9.718    -0.039     (0)  
+   H[13C][18O]O[18O]-   2.093e-10   1.915e-10    -9.679    -9.718    -0.039     (0)  
+   [13C]O2[18O]-2   1.872e-10   1.311e-10    -9.728    -9.882    -0.155     (0)  
+[14C](-4)     1.712e-31
+   [14C]H4         1.712e-31   1.715e-31   -30.766   -30.766     0.001     (0)  
+[14C](4)      6.686e-18
+   H[14C]O3-       5.401e-18   4.941e-18   -17.268   -17.306    -0.039     (0)  
+   [14C]O2         1.124e-18   1.126e-18   -17.949   -17.949     0.001     (0)  
+   CaH[14C]O3+     1.140e-19   1.046e-19   -18.943   -18.980    -0.037     (0)  
+   H[14C]O2[18O]-   1.078e-20   9.858e-21   -19.968   -20.006    -0.039     (0)  
+   H[14C]O[18O]O-   1.078e-20   9.858e-21   -19.968   -20.006    -0.039     (0)  
+   H[14C][18O]O2-   1.078e-20   9.858e-21   -19.968   -20.006    -0.039     (0)  
+   Ca[14C]O3       6.252e-21   6.262e-21   -20.204   -20.203     0.001     (0)  
+   [14C]O[18O]     4.673e-21   4.681e-21   -20.330   -20.330     0.001     (0)  
+   [14C]O3-2       3.207e-21   2.247e-21   -20.494   -20.648    -0.155     (0)  
+   CaH[14C]O2[18O]+   2.275e-22   2.087e-22   -21.643   -21.680    -0.037     (0)  
+   CaH[14C]O[18O]O+   2.275e-22   2.087e-22   -21.643   -21.680    -0.037     (0)  
+   CaH[14C][18O]O2+   2.275e-22   2.087e-22   -21.643   -21.680    -0.037     (0)  
+   Ca[14C]O2[18O]   3.742e-23   3.748e-23   -22.427   -22.426     0.001     (0)  
+   H[14C]O[18O]2-   2.150e-23   1.967e-23   -22.668   -22.706    -0.039     (0)  
+   H[14C][18O]2O-   2.150e-23   1.967e-23   -22.668   -22.706    -0.039     (0)  
+   H[14C][18O]O[18O]-   2.150e-23   1.967e-23   -22.668   -22.706    -0.039     (0)  
+   [14C]O2[18O]-2   1.920e-23   1.345e-23   -22.717   -22.871    -0.155     (0)  
 [18O](-2)     1.109e-01
    H2[18O]         1.108e-01   1.991e-03    -0.955    -2.701    -1.746     (0)  
-   HCO[18O]O-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
    HCO2[18O]-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
+   HCO[18O]O-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
    HC[18O]O2-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
 [18O](0)      0.000e+00
-   O[18O]          0.000e+00   0.000e+00   -69.755   -69.754     0.001     (0)  
-   [18O]2          0.000e+00   0.000e+00   -72.756   -72.755     0.001     (0)  
+   O[18O]          0.000e+00   0.000e+00   -69.877   -69.876     0.001     (0)  
+   [18O]2          0.000e+00   0.000e+00   -72.878   -72.877     0.001     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
   [13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
-  [13C]H4(g)      -15.16    -18.02   -2.86  [13C]H4
+  [13C]H4(g)      -14.91    -17.77   -2.86  [13C]H4
   [13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
   [13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
-  [14C][18O]2(g)  -21.84    -23.34   -1.50  [14C][18O]2
-  [14C]H4(g)      -28.15    -31.01   -2.86  [14C]H4
-  [14C]O2(g)      -16.48    -17.94   -1.47  [14C]O2
-  [14C]O[18O](g)  -18.86    -20.64   -1.79  [14C]O[18O]
-  [18O]2(g)       -70.47    -72.76   -2.29  [18O]2
+  [14C][18O]2(g)  -21.85    -23.35   -1.50  [14C][18O]2
+  [14C]H4(g)      -27.91    -30.77   -2.86  [14C]H4
+  [14C]O2(g)      -16.48    -17.95   -1.47  [14C]O2
+  [14C]O[18O](g)  -18.86    -20.65   -1.79  [14C]O[18O]
+  [18O]2(g)       -70.59    -72.88   -2.29  [18O]2
   C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
   Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
   Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
   Ca[13C]O3(s)     -1.96      6.24    8.20  Ca[13C]O3
   Ca[13C]O[18O]2(s)  -6.86      0.84    7.69  Ca[13C]O[18O]2
-  Ca[14C][18O]3(s) -23.00    -14.85    8.15  Ca[14C][18O]3
-  Ca[14C]O2[18O](s) -17.15     -9.45    7.70  Ca[14C]O2[18O]
-  Ca[14C]O3(s)    -14.94     -6.75    8.19  Ca[14C]O3
+  Ca[14C][18O]3(s) -23.01    -14.85    8.15  Ca[14C][18O]3
+  Ca[14C]O2[18O](s) -17.16     -9.45    7.70  Ca[14C]O2[18O]
+  Ca[14C]O3(s)    -14.95     -6.75    8.19  Ca[14C]O3
   Ca[14C]O[18O]2(s) -19.84    -12.15    7.69  Ca[14C]O[18O]2
   CaC[18O]3(s)     -8.07      0.09    8.16  CaC[18O]3
   CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
   CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
   Calcite          -0.01     -8.49   -8.48  CaCO3
-  CH4(g)          -13.20    -16.06   -2.86  CH4
+  CH4(g)          -12.96    -15.82   -2.86  CH4
   CO2(g)           -1.53     -3.00   -1.47  CO2
   CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-  H2(g)            -9.36    -12.51   -3.15  H2
+  H2(g)            -9.30    -12.45   -3.15  H2
   H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
   H2O(g)           -1.51     -0.00    1.51  H2O
-  O2(g)           -64.46    -67.36   -2.89  O2
-  O[18O](g)       -67.16    -70.06   -2.89  O[18O]
+  O2(g)           -64.58    -67.48   -2.89  O2
+  O[18O](g)       -67.28    -70.18   -2.89  O[18O]
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -23418,6 +23341,12 @@ Beginning of batch-reaction calculations.
 
 Reaction step 1.
 
+WARNING: Maximum iterations exceeded, 100
+
+WARNING: Numerical method failed with this set of convergence parameters.
+
+WARNING: Trying reduced tolerance 1e-16 ...
+
 Using solution 1.	Solution after simulation 90.
 Using solid solution assemblage 1.	With [14C]
 Using reaction 1.	
@@ -23461,38 +23390,38 @@ Calcite                                     5.00e-04
                           CaCO[18O]2(s)     6.21e-09     6.21e-09     1.24e-05
                            CaC[18O]3(s)     4.25e-12     4.25e-12     8.50e-09
                            Ca[13C]O3(s)     5.51e-06     5.51e-06     1.10e-02
-                      Ca[13C]O2[18O](s)     3.40e-08     3.40e-08     6.79e-05
-                      Ca[13C]O[18O]2(s)     6.97e-11     6.97e-11     1.39e-07
-                       Ca[13C][18O]3(s)     4.77e-14     4.77e-14     9.54e-11
-                           Ca[14C]O3(s)     5.27e-19     5.27e-19     1.05e-15
-                      Ca[14C]O2[18O](s)     3.24e-21     3.24e-21     6.49e-18
-                      Ca[14C]O[18O]2(s)     6.66e-24     6.66e-24     1.33e-20
-                       Ca[14C][18O]3(s)     1.01e-27     1.01e-29     2.02e-24
+                      Ca[13C]O2[18O](s)     3.39e-08     3.39e-08     6.78e-05
+                      Ca[13C]O[18O]2(s)     6.96e-11     6.96e-11     1.39e-07
+                       Ca[13C][18O]3(s)     4.76e-14     4.76e-14     9.52e-11
+                           Ca[14C]O3(s)     5.22e-19     5.22e-19     1.04e-15
+                      Ca[14C]O2[18O](s)     3.21e-21     3.21e-21     6.43e-18
+                      Ca[14C]O[18O]2(s)     6.60e-24     6.60e-24     1.32e-20
+                       Ca[14C][18O]3(s)     4.51e-27     3.51e-27     9.03e-24
 
 --------------------------------Isotope Ratios---------------------------------
 
             Isotope Ratio	       Ratio	    Input Units
 
-     R(18O)              	 1.99520e-03	        -4.9849  permil    
-     R(13C)              	 1.11803e-02	      0.0058073  permil    
-     R(14C)              	 1.06477e-15	        0.09055  pmc       
-     R(18O) H2O(l)       	 1.99520e-03	        -4.9864  permil    
-     R(18O) OH-          	 1.92123e-03	        -41.874  permil    
+     R(18O)              	 1.99520e-03	        -4.9846  permil    
+     R(13C)              	 1.11645e-02	        -1.4071  permil    
+     R(14C)              	 1.05468e-15	       0.089692  pmc       
+     R(18O) H2O(l)       	 1.99520e-03	        -4.9861  permil    
+     R(18O) OH-          	 1.92124e-03	        -41.874  permil    
      R(18O) H3O+         	 2.04134e-03	         18.022  permil    
-     R(13C) CO2(aq)      	 1.11003e-02	        -7.1508  permil    
-     R(14C) CO2(aq)      	 1.04957e-15	       0.089258  pmc       
+     R(13C) CO2(aq)      	 1.10846e-02	        -8.5536  permil    
+     R(14C) CO2(aq)      	 1.03963e-15	       0.088412  pmc       
      R(18O) CO2(aq)      	 2.07917e-03	         36.888  permil    
-     R(18O) HCO3-        	 1.99520e-03	        -4.9864  permil    
-     R(13C) HCO3-        	 1.11968e-02	         1.4869  permil    
-     R(14C) HCO3-        	 1.06791e-15	       0.090818  pmc       
-     R(18O) CO3-2        	 1.99520e-03	        -4.9864  permil    
-     R(13C) CO3-2        	 1.11808e-02	       0.049634  permil    
-     R(14C) CO3-2        	 1.06485e-15	       0.090557  pmc       
-     R(13C) CH4(aq)      	 1.11003e-02	        -7.1508  permil    
-     R(14C) CH4(aq)      	 1.04957e-15	       0.089258  pmc       
+     R(18O) HCO3-        	 1.99520e-03	        -4.9861  permil    
+     R(13C) HCO3-        	 1.11810e-02	       0.071858  permil    
+     R(14C) HCO3-        	 1.05779e-15	       0.089957  pmc       
+     R(18O) CO3-2        	 1.99520e-03	        -4.9861  permil    
+     R(13C) CO3-2        	 1.11650e-02	        -1.3633  permil    
+     R(14C) CO3-2        	 1.05476e-15	       0.089699  pmc       
+     R(13C) CH4(aq)      	 1.10846e-02	        -8.5536  permil    
+     R(14C) CH4(aq)      	 1.03963e-15	       0.088412  pmc       
      R(18O) Calcite      	 2.05264e-03	          23.66  permil    
-     R(13C) Calcite      	 1.12190e-02	         3.4705  permil    
-     R(14C) Calcite      	 1.07215e-15	       0.091178  pmc       
+     R(13C) Calcite      	 1.12031e-02	         2.0527  permil    
+     R(14C) Calcite      	 1.06199e-15	       0.090314  pmc       
 
 --------------------------------Isotope Alphas---------------------------------
 
@@ -23503,14 +23432,14 @@ Calcite                                     5.00e-04
 Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
 Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
 Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1    -5.218e-12             0
+Alpha 18O HCO3-/H2O(l)                            1   -1.3323e-12             0
 Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
 Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1   -1.8223e-09             0
+Alpha 18O CO3-2/H2O(l)                            1    -1.692e-09             0
 Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
 Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
-Alpha 13C CH4(aq)/CO2(aq)                         1    7.1054e-12             0
-Alpha 14C CH4(aq)/CO2(aq)                         1    9.1038e-12             0
+Alpha 13C CH4(aq)/CO2(aq)                         1    1.3323e-12             0
+Alpha 14C CH4(aq)/CO2(aq)                         1    7.1054e-12             0
 Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
 Alpha 13C Calcite/CO2(aq)                    1.0107        10.641        10.641
 Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
@@ -23521,36 +23450,36 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 
 	C                 5.840e-03   5.823e-03
 	Ca                2.451e-03   2.444e-03
-	[13C]             6.529e-05   6.510e-05
-	[14C]             6.218e-18   6.200e-18
+	[13C]             6.520e-05   6.501e-05
+	[14C]             6.159e-18   6.141e-18
 	[18O]             1.109e-01   1.106e-01
 
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.989      Charge balance
-                                       pe  =  -2.317      Adjusted to redox equilibrium
+                                       pe  =  -2.315      Adjusted to redox equilibrium
                         Activity of water  =   0.998
                  Ionic strength (mol/kgw)  =   7.138e-03
                        Mass of water (kg)  =   9.971e-01
                  Total alkalinity (eq/kg)  =   4.902e-03
                        Total CO2 (mol/kg)  =   5.840e-03
-                         Temperature (�C)  =  25.00
-                  Electrical balance (eq)  =   3.452e-13
+                         Temperature (°C)  =  25.00
+                  Electrical balance (eq)  =   3.424e-13
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
-                               Iterations  =  34
+                               Iterations  = 122 (223 overall)
                                   Total H  = 1.110126e+02
                                   Total O  = 5.540996e+01
 
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm�/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
    H3O+            1.111e-07   1.027e-07    -6.954    -6.989    -0.034      0.00
    OH-             1.063e-07   9.713e-08    -6.973    -7.013    -0.039     (0)  
    H2O             5.556e+01   9.980e-01     1.745    -0.001     0.000     18.07
-C(-4)         1.061e-16
-   CH4             1.061e-16   1.063e-16   -15.974   -15.973     0.001     (0)  
+C(-4)         1.020e-16
+   CH4             1.020e-16   1.022e-16   -15.991   -15.991     0.001     (0)  
 C(4)          5.840e-03
    HCO3-           4.703e-03   4.303e-03    -2.328    -2.366    -0.039     (0)  
    CO2             9.958e-04   9.974e-04    -3.002    -3.001     0.001     (0)  
@@ -23565,91 +23494,91 @@ C(4)          5.840e-03
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-   HC[18O]2O-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HCO[18O]2-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
+   HC[18O]2O-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    CO2[18O]-2      1.677e-08   1.175e-08    -7.776    -7.930    -0.155     (0)  
 Ca            2.451e-03
    Ca+2            2.345e-03   1.659e-03    -2.630    -2.780    -0.150     (0)  
    CaHCO3+         9.932e-05   9.111e-05    -4.003    -4.040    -0.037     (0)  
    CaCO3           5.460e-06   5.469e-06    -5.263    -5.262     0.001     (0)  
-   CaH[13C]O3+     1.112e-06   1.020e-06    -5.954    -5.991    -0.037     (0)  
+   CaH[13C]O3+     1.111e-06   1.019e-06    -5.954    -5.992    -0.037     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   Ca[13C]O3       6.105e-08   6.115e-08    -7.214    -7.214     0.001     (0)  
+   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   Ca[13C]O3       6.097e-08   6.107e-08    -7.215    -7.214     0.001     (0)  
    CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-H(0)          6.445e-13
-   H2              3.223e-13   3.228e-13   -12.492   -12.491     0.001     (0)  
+H(0)          6.381e-13
+   H2              3.191e-13   3.196e-13   -12.496   -12.495     0.001     (0)  
 O(0)          0.000e+00
-   O2              0.000e+00   0.000e+00   -67.400   -67.400     0.001     (0)  
-   O[18O]          0.000e+00   0.000e+00   -69.799   -69.799     0.001     (0)  
-[13C](-4)     1.178e-18
-   [13C]H4         1.178e-18   1.180e-18   -17.929   -17.928     0.001     (0)  
-[13C](4)      6.529e-05
-   H[13C]O3-       5.266e-05   4.818e-05    -4.278    -4.317    -0.039     (0)  
-   [13C]O2         1.105e-05   1.107e-05    -4.957    -4.956     0.001     (0)  
-   CaH[13C]O3+     1.112e-06   1.020e-06    -5.954    -5.991    -0.037     (0)  
-   H[13C]O2[18O]-   1.051e-07   9.613e-08    -6.979    -7.017    -0.039     (0)  
-   H[13C]O[18O]O-   1.051e-07   9.613e-08    -6.979    -7.017    -0.039     (0)  
-   H[13C][18O]O2-   1.051e-07   9.613e-08    -6.979    -7.017    -0.039     (0)  
-   Ca[13C]O3       6.105e-08   6.115e-08    -7.214    -7.214     0.001     (0)  
-   [13C]O[18O]     4.596e-08   4.604e-08    -7.338    -7.337     0.001     (0)  
-   [13C]O3-2       3.132e-08   2.194e-08    -7.504    -7.659    -0.155     (0)  
-   CaH[13C][18O]O2+   2.219e-09   2.035e-09    -8.654    -8.691    -0.037     (0)  
-   CaH[13C]O2[18O]+   2.219e-09   2.035e-09    -8.654    -8.691    -0.037     (0)  
-   CaH[13C]O[18O]O+   2.219e-09   2.035e-09    -8.654    -8.691    -0.037     (0)  
-   Ca[13C]O2[18O]   3.654e-10   3.660e-10    -9.437    -9.436     0.001     (0)  
-   H[13C][18O]O[18O]-   2.096e-10   1.918e-10    -9.679    -9.717    -0.039     (0)  
-   H[13C]O[18O]2-   2.096e-10   1.918e-10    -9.679    -9.717    -0.039     (0)  
-   H[13C][18O]2O-   2.096e-10   1.918e-10    -9.679    -9.717    -0.039     (0)  
-   [13C]O2[18O]-2   1.875e-10   1.313e-10    -9.727    -9.882    -0.155     (0)  
-[14C](-4)     1.114e-31
-   [14C]H4         1.114e-31   1.116e-31   -30.953   -30.952     0.001     (0)  
-[14C](4)      6.218e-18
-   H[14C]O3-       5.023e-18   4.595e-18   -17.299   -17.338    -0.039     (0)  
-   [14C]O2         1.045e-18   1.047e-18   -17.981   -17.980     0.001     (0)  
-   CaH[14C]O3+     1.061e-19   9.730e-20   -18.974   -19.012    -0.037     (0)  
-   H[14C][18O]O2-   1.002e-20   9.168e-21   -19.999   -20.038    -0.039     (0)  
-   H[14C]O2[18O]-   1.002e-20   9.168e-21   -19.999   -20.038    -0.039     (0)  
-   H[14C]O[18O]O-   1.002e-20   9.168e-21   -19.999   -20.038    -0.039     (0)  
-   Ca[14C]O3       5.814e-21   5.824e-21   -20.235   -20.235     0.001     (0)  
-   [14C]O[18O]     4.346e-21   4.353e-21   -20.362   -20.361     0.001     (0)  
-   [14C]O3-2       2.983e-21   2.090e-21   -20.525   -20.680    -0.155     (0)  
-   CaH[14C]O[18O]O+   2.116e-22   1.941e-22   -21.674   -21.712    -0.037     (0)  
-   CaH[14C]O2[18O]+   2.116e-22   1.941e-22   -21.674   -21.712    -0.037     (0)  
-   CaH[14C][18O]O2+   2.116e-22   1.941e-22   -21.674   -21.712    -0.037     (0)  
-   Ca[14C]O2[18O]   3.480e-23   3.486e-23   -22.458   -22.458     0.001     (0)  
-   H[14C][18O]O[18O]-   1.999e-23   1.829e-23   -22.699   -22.738    -0.039     (0)  
-   H[14C][18O]2O-   1.999e-23   1.829e-23   -22.699   -22.738    -0.039     (0)  
-   H[14C]O[18O]2-   1.999e-23   1.829e-23   -22.699   -22.738    -0.039     (0)  
-   [14C]O2[18O]-2   1.785e-23   1.251e-23   -22.748   -22.903    -0.155     (0)  
+   O2              0.000e+00   0.000e+00   -67.392   -67.391     0.001     (0)  
+   O[18O]          0.000e+00   0.000e+00   -69.791   -69.790     0.001     (0)  
+[13C](-4)     1.131e-18
+   [13C]H4         1.131e-18   1.132e-18   -17.947   -17.946     0.001     (0)  
+[13C](4)      6.520e-05
+   H[13C]O3-       5.259e-05   4.811e-05    -4.279    -4.318    -0.039     (0)  
+   [13C]O2         1.104e-05   1.106e-05    -4.957    -4.956     0.001     (0)  
+   CaH[13C]O3+     1.111e-06   1.019e-06    -5.954    -5.992    -0.037     (0)  
+   H[13C]O2[18O]-   1.049e-07   9.599e-08    -6.979    -7.018    -0.039     (0)  
+   H[13C]O[18O]O-   1.049e-07   9.599e-08    -6.979    -7.018    -0.039     (0)  
+   H[13C][18O]O2-   1.049e-07   9.599e-08    -6.979    -7.018    -0.039     (0)  
+   Ca[13C]O3       6.097e-08   6.107e-08    -7.215    -7.214     0.001     (0)  
+   [13C]O[18O]     4.590e-08   4.597e-08    -7.338    -7.337     0.001     (0)  
+   [13C]O3-2       3.127e-08   2.191e-08    -7.505    -7.659    -0.155     (0)  
+   CaH[13C]O2[18O]+   2.216e-09   2.033e-09    -8.654    -8.692    -0.037     (0)  
+   CaH[13C]O[18O]O+   2.216e-09   2.033e-09    -8.654    -8.692    -0.037     (0)  
+   CaH[13C][18O]O2+   2.216e-09   2.033e-09    -8.654    -8.692    -0.037     (0)  
+   Ca[13C]O2[18O]   3.649e-10   3.655e-10    -9.438    -9.437     0.001     (0)  
+   H[13C]O[18O]2-   2.093e-10   1.915e-10    -9.679    -9.718    -0.039     (0)  
+   H[13C][18O]2O-   2.093e-10   1.915e-10    -9.679    -9.718    -0.039     (0)  
+   H[13C][18O]O[18O]-   2.093e-10   1.915e-10    -9.679    -9.718    -0.039     (0)  
+   [13C]O2[18O]-2   1.872e-10   1.311e-10    -9.728    -9.882    -0.155     (0)  
+[14C](-4)     1.060e-31
+   [14C]H4         1.060e-31   1.062e-31   -30.975   -30.974     0.001     (0)  
+[14C](4)      6.159e-18
+   H[14C]O3-       4.975e-18   4.552e-18   -17.303   -17.342    -0.039     (0)  
+   [14C]O2         1.035e-18   1.037e-18   -17.985   -17.984     0.001     (0)  
+   CaH[14C]O3+     1.051e-19   9.638e-20   -18.979   -19.016    -0.037     (0)  
+   H[14C]O2[18O]-   9.927e-21   9.082e-21   -20.003   -20.042    -0.039     (0)  
+   H[14C]O[18O]O-   9.927e-21   9.082e-21   -20.003   -20.042    -0.039     (0)  
+   H[14C][18O]O2-   9.927e-21   9.082e-21   -20.003   -20.042    -0.039     (0)  
+   Ca[14C]O3       5.759e-21   5.769e-21   -20.240   -20.239     0.001     (0)  
+   [14C]O[18O]     4.305e-21   4.312e-21   -20.366   -20.365     0.001     (0)  
+   [14C]O3-2       2.955e-21   2.070e-21   -20.530   -20.684    -0.155     (0)  
+   CaH[14C]O2[18O]+   2.096e-22   1.923e-22   -21.679   -21.716    -0.037     (0)  
+   CaH[14C]O[18O]O+   2.096e-22   1.923e-22   -21.679   -21.716    -0.037     (0)  
+   CaH[14C][18O]O2+   2.096e-22   1.923e-22   -21.679   -21.716    -0.037     (0)  
+   Ca[14C]O2[18O]   3.447e-23   3.453e-23   -22.463   -22.462     0.001     (0)  
+   H[14C]O[18O]2-   1.981e-23   1.812e-23   -22.703   -22.742    -0.039     (0)  
+   H[14C][18O]2O-   1.981e-23   1.812e-23   -22.703   -22.742    -0.039     (0)  
+   H[14C][18O]O[18O]-   1.981e-23   1.812e-23   -22.703   -22.742    -0.039     (0)  
+   [14C]O2[18O]-2   1.768e-23   1.239e-23   -22.752   -22.907    -0.155     (0)  
 [18O](-2)     1.109e-01
    H2[18O]         1.108e-01   1.991e-03    -0.955    -2.701    -1.746     (0)  
-   HCO[18O]O-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
    HCO2[18O]-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
+   HCO[18O]O-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
    HC[18O]O2-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
 [18O](0)      0.000e+00
-   O[18O]          0.000e+00   0.000e+00   -69.799   -69.799     0.001     (0)  
-   [18O]2          0.000e+00   0.000e+00   -72.800   -72.800     0.001     (0)  
+   O[18O]          0.000e+00   0.000e+00   -69.791   -69.790     0.001     (0)  
+   [18O]2          0.000e+00   0.000e+00   -72.792   -72.791     0.001     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
   [13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
-  [13C]H4(g)      -15.07    -17.93   -2.86  [13C]H4
+  [13C]H4(g)      -15.09    -17.95   -2.86  [13C]H4
   [13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
   [13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
   [14C][18O]2(g)  -21.88    -23.38   -1.50  [14C][18O]2
-  [14C]H4(g)      -28.09    -30.95   -2.86  [14C]H4
-  [14C]O2(g)      -16.51    -17.98   -1.47  [14C]O2
-  [14C]O[18O](g)  -18.89    -20.68   -1.79  [14C]O[18O]
-  [18O]2(g)       -70.51    -72.80   -2.29  [18O]2
+  [14C]H4(g)      -28.11    -30.97   -2.86  [14C]H4
+  [14C]O2(g)      -16.52    -17.98   -1.47  [14C]O2
+  [14C]O[18O](g)  -18.90    -20.68   -1.79  [14C]O[18O]
+  [18O]2(g)       -70.50    -72.79   -2.29  [18O]2
   C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
   Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
   Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
@@ -23663,14 +23592,14 @@ O(0)          0.000e+00
   CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
   CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
   Calcite          -0.01     -8.49   -8.48  CaCO3
-  CH4(g)          -13.11    -15.97   -2.86  CH4
+  CH4(g)          -13.13    -15.99   -2.86  CH4
   CO2(g)           -1.53     -3.00   -1.47  CO2
   CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-  H2(g)            -9.34    -12.49   -3.15  H2
+  H2(g)            -9.35    -12.50   -3.15  H2
   H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
   H2O(g)           -1.51     -0.00    1.51  H2O
-  O2(g)           -64.51    -67.40   -2.89  O2
-  O[18O](g)       -67.21    -70.10   -2.89  O[18O]
+  O2(g)           -64.50    -67.39   -2.89  O2
+  O[18O](g)       -67.20    -70.09   -2.89  O[18O]
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -23737,38 +23666,38 @@ Calcite                                     5.00e-04
                           CaCO[18O]2(s)     6.21e-09     6.21e-09     1.24e-05
                            CaC[18O]3(s)     4.25e-12     4.25e-12     8.50e-09
                            Ca[13C]O3(s)     5.51e-06     5.51e-06     1.10e-02
-                      Ca[13C]O2[18O](s)     3.39e-08     3.39e-08     6.79e-05
-                      Ca[13C]O[18O]2(s)     6.97e-11     6.97e-11     1.39e-07
-                       Ca[13C][18O]3(s)     4.77e-14     4.77e-14     9.54e-11
-                           Ca[14C]O3(s)     4.86e-19     4.86e-19     9.71e-16
-                      Ca[14C]O2[18O](s)     1.01e-27     1.01e-29     2.02e-24
-                      Ca[14C]O[18O]2(s)     1.01e-27     1.01e-29     2.02e-24
-                       Ca[14C][18O]3(s)     1.01e-27     1.01e-29     2.02e-24
+                      Ca[13C]O2[18O](s)     3.39e-08     3.39e-08     6.78e-05
+                      Ca[13C]O[18O]2(s)     6.96e-11     6.96e-11     1.39e-07
+                       Ca[13C][18O]3(s)     4.76e-14     4.76e-14     9.52e-11
+                           Ca[14C]O3(s)     4.81e-19     4.81e-19     9.62e-16
+                      Ca[14C]O2[18O](s)     2.96e-21     2.96e-21     5.92e-18
+                      Ca[14C]O[18O]2(s)     6.08e-24     6.08e-24     1.22e-20
+                       Ca[14C][18O]3(s)     4.16e-27     3.16e-27     8.32e-24
 
 --------------------------------Isotope Ratios---------------------------------
 
             Isotope Ratio	       Ratio	    Input Units
 
-     R(18O)              	 1.99520e-03	        -4.9848  permil    
-     R(13C)              	 1.11790e-02	       -0.10363  permil    
-     R(14C)              	 9.81367e-16	       0.083458  pmc       
-     R(18O) H2O(l)       	 1.99520e-03	        -4.9863  permil    
-     R(18O) OH-          	 1.92123e-03	        -41.874  permil    
+     R(18O)              	 1.99521e-03	        -4.9844  permil    
+     R(13C)              	 1.11645e-02	        -1.4056  permil    
+     R(14C)              	 9.71599e-16	       0.082627  pmc       
+     R(18O) H2O(l)       	 1.99520e-03	         -4.986  permil    
+     R(18O) OH-          	 1.92124e-03	        -41.873  permil    
      R(18O) H3O+         	 2.04134e-03	         18.022  permil    
-     R(13C) CO2(aq)      	 1.10990e-02	        -7.2595  permil    
-     R(14C) CO2(aq)      	 9.67360e-16	       0.082266  pmc       
+     R(13C) CO2(aq)      	 1.10846e-02	        -8.5521  permil    
+     R(14C) CO2(aq)      	 9.57732e-16	       0.081448  pmc       
      R(18O) CO2(aq)      	 2.07917e-03	         36.888  permil    
-     R(18O) HCO3-        	 1.99520e-03	        -4.9863  permil    
-     R(13C) HCO3-        	 1.11956e-02	         1.3773  permil    
-     R(14C) HCO3-        	 9.84265e-16	       0.083704  pmc       
-     R(18O) CO3-2        	 1.99520e-03	        -4.9863  permil    
-     R(13C) CO3-2        	 1.11795e-02	      -0.059806  permil    
-     R(14C) CO3-2        	 9.81442e-16	       0.083464  pmc       
-     R(13C) CH4(aq)      	 1.10990e-02	        -7.2595  permil    
-     R(14C) CH4(aq)      	 9.67360e-16	       0.082266  pmc       
-     R(18O) Calcite      	 2.05264e-03	          23.66  permil    
-     R(13C) Calcite      	 1.12178e-02	         3.3606  permil    
-     R(14C) Calcite      	 9.82108e-16	       0.083521  pmc       
+     R(18O) HCO3-        	 1.99520e-03	         -4.986  permil    
+     R(13C) HCO3-        	 1.11810e-02	       0.073366  permil    
+     R(14C) HCO3-        	 9.74469e-16	       0.082871  pmc       
+     R(18O) CO3-2        	 1.99520e-03	         -4.986  permil    
+     R(13C) CO3-2        	 1.11650e-02	        -1.3618  permil    
+     R(14C) CO3-2        	 9.71674e-16	       0.082633  pmc       
+     R(13C) CH4(aq)      	 1.10846e-02	        -8.5521  permil    
+     R(14C) CH4(aq)      	 9.57732e-16	       0.081448  pmc       
+     R(18O) Calcite      	 2.05264e-03	         23.661  permil    
+     R(13C) Calcite      	 1.12032e-02	         2.0542  permil    
+     R(14C) Calcite      	 9.78333e-16	         0.0832  pmc       
 
 --------------------------------Isotope Alphas---------------------------------
 
@@ -23779,17 +23708,17 @@ Calcite                                     5.00e-04
 Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
 Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
 Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1   -5.4401e-12             0
+Alpha 18O HCO3-/H2O(l)                            1   -1.9984e-12             0
 Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
 Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1   -1.6402e-09             0
+Alpha 18O CO3-2/H2O(l)                            1   -1.5146e-09             0
 Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
 Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
-Alpha 13C CH4(aq)/CO2(aq)                         1   -8.3267e-12             0
-Alpha 14C CH4(aq)/CO2(aq)                         1   -1.4433e-11             0
+Alpha 13C CH4(aq)/CO2(aq)                         1   -7.7716e-12             0
+Alpha 14C CH4(aq)/CO2(aq)                         1   -8.2157e-12             0
 Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
 Alpha 13C Calcite/CO2(aq)                    1.0107        10.641        10.641
-Alpha 14C Calcite/CO2(aq)                    1.0152         15.13        21.282
+Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 
 -----------------------------Solution composition------------------------------
 
@@ -23797,156 +23726,156 @@ Alpha 14C Calcite/CO2(aq)                    1.0152         15.13        21.282
 
 	C                 5.840e-03   5.823e-03
 	Ca                2.451e-03   2.444e-03
-	[13C]             6.528e-05   6.509e-05
-	[14C]             5.731e-18   5.714e-18
+	[13C]             6.520e-05   6.501e-05
+	[14C]             5.674e-18   5.657e-18
 	[18O]             1.109e-01   1.106e-01
 
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.989      Charge balance
-                                       pe  =  -2.289      Adjusted to redox equilibrium
+                                       pe  =  -2.333      Adjusted to redox equilibrium
                         Activity of water  =   0.998
                  Ionic strength (mol/kgw)  =   7.138e-03
                        Mass of water (kg)  =   9.971e-01
                  Total alkalinity (eq/kg)  =   4.902e-03
                        Total CO2 (mol/kg)  =   5.840e-03
-                         Temperature (�C)  =  25.00
-                  Electrical balance (eq)  =   3.458e-13
+                         Temperature (°C)  =  25.00
+                  Electrical balance (eq)  =   3.424e-13
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
-                               Iterations  =  55
+                               Iterations  =  92
                                   Total H  = 1.110126e+02
                                   Total O  = 5.540996e+01
 
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm�/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
    H3O+            1.111e-07   1.027e-07    -6.954    -6.989    -0.034      0.00
    OH-             1.063e-07   9.713e-08    -6.973    -7.013    -0.039     (0)  
    H2O             5.556e+01   9.980e-01     1.745    -0.001     0.000     18.07
-C(-4)         6.295e-17
-   CH4             6.295e-17   6.306e-17   -16.201   -16.200     0.001     (0)  
+C(-4)         1.424e-16
+   CH4             1.424e-16   1.426e-16   -15.847   -15.846     0.001     (0)  
 C(4)          5.840e-03
    HCO3-           4.703e-03   4.303e-03    -2.328    -2.366    -0.039     (0)  
    CO2             9.958e-04   9.974e-04    -3.002    -3.001     0.001     (0)  
    CaHCO3+         9.932e-05   9.111e-05    -4.003    -4.040    -0.037     (0)  
+   HCO2[18O]-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
    HCO[18O]O-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
    HC[18O]O2-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
-   HCO2[18O]-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
    CaCO3           5.460e-06   5.469e-06    -5.263    -5.262     0.001     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CO3-2           2.801e-06   1.962e-06    -5.553    -5.707    -0.155     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-   HC[18O]2O-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HCO[18O]2-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
+   HC[18O]2O-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    CO2[18O]-2      1.677e-08   1.175e-08    -7.776    -7.930    -0.155     (0)  
 Ca            2.451e-03
    Ca+2            2.345e-03   1.659e-03    -2.630    -2.780    -0.150     (0)  
    CaHCO3+         9.932e-05   9.111e-05    -4.003    -4.040    -0.037     (0)  
    CaCO3           5.460e-06   5.469e-06    -5.263    -5.262     0.001     (0)  
-   CaH[13C]O3+     1.112e-06   1.020e-06    -5.954    -5.991    -0.037     (0)  
+   CaH[13C]O3+     1.111e-06   1.019e-06    -5.954    -5.992    -0.037     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   Ca[13C]O3       6.104e-08   6.114e-08    -7.214    -7.214     0.001     (0)  
+   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   Ca[13C]O3       6.097e-08   6.107e-08    -7.215    -7.214     0.001     (0)  
    CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-H(0)          5.656e-13
-   H2              2.828e-13   2.833e-13   -12.549   -12.548     0.001     (0)  
+H(0)          6.936e-13
+   H2              3.468e-13   3.474e-13   -12.460   -12.459     0.001     (0)  
 O(0)          0.000e+00
-   O2              0.000e+00   0.000e+00   -67.287   -67.286     0.001     (0)  
-   O[18O]          0.000e+00   0.000e+00   -69.686   -69.685     0.001     (0)  
-[13C](-4)     6.987e-19
-   [13C]H4         6.987e-19   6.999e-19   -18.156   -18.155     0.001     (0)  
-[13C](4)      6.528e-05
-   H[13C]O3-       5.266e-05   4.817e-05    -4.279    -4.317    -0.039     (0)  
-   [13C]O2         1.105e-05   1.107e-05    -4.957    -4.956     0.001     (0)  
-   CaH[13C]O3+     1.112e-06   1.020e-06    -5.954    -5.991    -0.037     (0)  
-   H[13C]O[18O]O-   1.051e-07   9.612e-08    -6.979    -7.017    -0.039     (0)  
-   H[13C][18O]O2-   1.051e-07   9.612e-08    -6.979    -7.017    -0.039     (0)  
-   H[13C]O2[18O]-   1.051e-07   9.612e-08    -6.979    -7.017    -0.039     (0)  
-   Ca[13C]O3       6.104e-08   6.114e-08    -7.214    -7.214     0.001     (0)  
-   [13C]O[18O]     4.596e-08   4.603e-08    -7.338    -7.337     0.001     (0)  
-   [13C]O3-2       3.131e-08   2.194e-08    -7.504    -7.659    -0.155     (0)  
-   CaH[13C]O2[18O]+   2.219e-09   2.035e-09    -8.654    -8.691    -0.037     (0)  
-   CaH[13C]O[18O]O+   2.219e-09   2.035e-09    -8.654    -8.691    -0.037     (0)  
-   CaH[13C][18O]O2+   2.219e-09   2.035e-09    -8.654    -8.691    -0.037     (0)  
-   Ca[13C]O2[18O]   3.654e-10   3.660e-10    -9.437    -9.437     0.001     (0)  
-   H[13C][18O]O[18O]-   2.096e-10   1.918e-10    -9.679    -9.717    -0.039     (0)  
-   H[13C]O[18O]2-   2.096e-10   1.918e-10    -9.679    -9.717    -0.039     (0)  
-   H[13C][18O]2O-   2.096e-10   1.918e-10    -9.679    -9.717    -0.039     (0)  
-   [13C]O2[18O]-2   1.874e-10   1.313e-10    -9.727    -9.882    -0.155     (0)  
-[14C](-4)     6.090e-32
-   [14C]H4         6.090e-32   6.100e-32   -31.215   -31.215     0.001     (0)  
-[14C](4)      5.731e-18
-   H[14C]O3-       4.629e-18   4.235e-18   -17.334   -17.373    -0.039     (0)  
-   [14C]O2         9.633e-19   9.649e-19   -18.016   -18.016     0.001     (0)  
-   CaH[14C]O3+     9.776e-20   8.968e-20   -19.010   -19.047    -0.037     (0)  
-   H[14C][18O]O2-   9.236e-21   8.450e-21   -20.034   -20.073    -0.039     (0)  
-   H[14C]O2[18O]-   9.236e-21   8.450e-21   -20.034   -20.073    -0.039     (0)  
-   H[14C]O[18O]O-   9.236e-21   8.450e-21   -20.034   -20.073    -0.039     (0)  
-   Ca[14C]O3       5.359e-21   5.368e-21   -20.271   -20.270     0.001     (0)  
-   [14C]O[18O]     4.006e-21   4.012e-21   -20.397   -20.397     0.001     (0)  
-   [14C]O3-2       2.749e-21   1.926e-21   -20.561   -20.715    -0.155     (0)  
-   CaH[14C]O[18O]O+   1.950e-22   1.789e-22   -21.710   -21.747    -0.037     (0)  
-   CaH[14C]O2[18O]+   1.950e-22   1.789e-22   -21.710   -21.747    -0.037     (0)  
-   CaH[14C][18O]O2+   1.950e-22   1.789e-22   -21.710   -21.747    -0.037     (0)  
-   Ca[14C]O2[18O]   3.208e-23   3.213e-23   -22.494   -22.493     0.001     (0)  
-   H[14C][18O]2O-   1.843e-23   1.686e-23   -22.735   -22.773    -0.039     (0)  
-   H[14C]O[18O]2-   1.843e-23   1.686e-23   -22.735   -22.773    -0.039     (0)  
-   H[14C][18O]O[18O]-   1.843e-23   1.686e-23   -22.735   -22.773    -0.039     (0)  
-   [14C]O2[18O]-2   1.646e-23   1.153e-23   -22.784   -22.938    -0.155     (0)  
+   O2              0.000e+00   0.000e+00   -67.464   -67.463     0.001     (0)  
+   O[18O]          0.000e+00   0.000e+00   -69.863   -69.862     0.001     (0)  
+[13C](-4)     1.578e-18
+   [13C]H4         1.578e-18   1.581e-18   -17.802   -17.801     0.001     (0)  
+[13C](4)      6.520e-05
+   H[13C]O3-       5.259e-05   4.811e-05    -4.279    -4.318    -0.039     (0)  
+   [13C]O2         1.104e-05   1.106e-05    -4.957    -4.956     0.001     (0)  
+   CaH[13C]O3+     1.111e-06   1.019e-06    -5.954    -5.992    -0.037     (0)  
+   H[13C]O2[18O]-   1.049e-07   9.599e-08    -6.979    -7.018    -0.039     (0)  
+   H[13C]O[18O]O-   1.049e-07   9.599e-08    -6.979    -7.018    -0.039     (0)  
+   H[13C][18O]O2-   1.049e-07   9.599e-08    -6.979    -7.018    -0.039     (0)  
+   Ca[13C]O3       6.097e-08   6.107e-08    -7.215    -7.214     0.001     (0)  
+   [13C]O[18O]     4.590e-08   4.597e-08    -7.338    -7.337     0.001     (0)  
+   [13C]O3-2       3.127e-08   2.191e-08    -7.505    -7.659    -0.155     (0)  
+   CaH[13C]O2[18O]+   2.216e-09   2.033e-09    -8.654    -8.692    -0.037     (0)  
+   CaH[13C]O[18O]O+   2.216e-09   2.033e-09    -8.654    -8.692    -0.037     (0)  
+   CaH[13C][18O]O2+   2.216e-09   2.033e-09    -8.654    -8.692    -0.037     (0)  
+   Ca[13C]O2[18O]   3.649e-10   3.655e-10    -9.438    -9.437     0.001     (0)  
+   H[13C]O[18O]2-   2.093e-10   1.915e-10    -9.679    -9.718    -0.039     (0)  
+   H[13C][18O]2O-   2.093e-10   1.915e-10    -9.679    -9.718    -0.039     (0)  
+   H[13C][18O]O[18O]-   2.093e-10   1.915e-10    -9.679    -9.718    -0.039     (0)  
+   [13C]O2[18O]-2   1.872e-10   1.311e-10    -9.728    -9.882    -0.155     (0)  
+[14C](-4)     1.363e-31
+   [14C]H4         1.363e-31   1.366e-31   -30.865   -30.865     0.001     (0)  
+[14C](4)      5.674e-18
+   H[14C]O3-       4.583e-18   4.193e-18   -17.339   -17.377    -0.039     (0)  
+   [14C]O2         9.537e-19   9.553e-19   -18.021   -18.020     0.001     (0)  
+   CaH[14C]O3+     9.679e-20   8.878e-20   -19.014   -19.052    -0.037     (0)  
+   H[14C]O2[18O]-   9.145e-21   8.366e-21   -20.039   -20.077    -0.039     (0)  
+   H[14C]O[18O]O-   9.145e-21   8.366e-21   -20.039   -20.077    -0.039     (0)  
+   H[14C][18O]O2-   9.145e-21   8.366e-21   -20.039   -20.077    -0.039     (0)  
+   Ca[14C]O3       5.306e-21   5.315e-21   -20.275   -20.275     0.001     (0)  
+   [14C]O[18O]     3.966e-21   3.972e-21   -20.402   -20.401     0.001     (0)  
+   [14C]O3-2       2.722e-21   1.907e-21   -20.565   -20.720    -0.155     (0)  
+   CaH[14C]O2[18O]+   1.931e-22   1.771e-22   -21.714   -21.752    -0.037     (0)  
+   CaH[14C]O[18O]O+   1.931e-22   1.771e-22   -21.714   -21.752    -0.037     (0)  
+   CaH[14C][18O]O2+   1.931e-22   1.771e-22   -21.714   -21.752    -0.037     (0)  
+   Ca[14C]O2[18O]   3.176e-23   3.181e-23   -22.498   -22.497     0.001     (0)  
+   H[14C]O[18O]2-   1.825e-23   1.669e-23   -22.739   -22.777    -0.039     (0)  
+   H[14C][18O]2O-   1.825e-23   1.669e-23   -22.739   -22.777    -0.039     (0)  
+   H[14C][18O]O[18O]-   1.825e-23   1.669e-23   -22.739   -22.777    -0.039     (0)  
+   [14C]O2[18O]-2   1.629e-23   1.141e-23   -22.788   -22.943    -0.155     (0)  
 [18O](-2)     1.109e-01
    H2[18O]         1.108e-01   1.991e-03    -0.955    -2.701    -1.746     (0)  
-   HCO[18O]O-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
    HCO2[18O]-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
+   HCO[18O]O-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
    HC[18O]O2-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
 [18O](0)      0.000e+00
-   O[18O]          0.000e+00   0.000e+00   -69.686   -69.685     0.001     (0)  
-   [18O]2          0.000e+00   0.000e+00   -72.687   -72.686     0.001     (0)  
+   O[18O]          0.000e+00   0.000e+00   -69.863   -69.862     0.001     (0)  
+   [18O]2          0.000e+00   0.000e+00   -72.864   -72.863     0.001     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
   [13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
-  [13C]H4(g)      -15.29    -18.15   -2.86  [13C]H4
+  [13C]H4(g)      -14.94    -17.80   -2.86  [13C]H4
   [13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
   [13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
-  [14C][18O]2(g)  -21.91    -23.42   -1.50  [14C][18O]2
-  [14C]H4(g)      -28.35    -31.21   -2.86  [14C]H4
+  [14C][18O]2(g)  -21.92    -23.42   -1.50  [14C][18O]2
+  [14C]H4(g)      -28.00    -30.86   -2.86  [14C]H4
   [14C]O2(g)      -16.55    -18.02   -1.47  [14C]O2
   [14C]O[18O](g)  -18.93    -20.72   -1.79  [14C]O[18O]
-  [18O]2(g)       -70.40    -72.69   -2.29  [18O]2
+  [18O]2(g)       -70.57    -72.86   -2.29  [18O]2
   C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
   Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
   Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
   Ca[13C]O3(s)     -1.96      6.24    8.20  Ca[13C]O3
   Ca[13C]O[18O]2(s)  -6.86      0.84    7.69  Ca[13C]O[18O]2
-  Ca[14C][18O]3(s) -23.08    -14.92    8.15  Ca[14C][18O]3
-  Ca[14C]O2[18O](s) -17.22     -9.52    7.70  Ca[14C]O2[18O]
-  Ca[14C]O3(s)    -15.01     -6.82    8.19  Ca[14C]O3
-  Ca[14C]O[18O]2(s) -19.91    -12.22    7.69  Ca[14C]O[18O]2
+  Ca[14C][18O]3(s) -23.08    -14.93    8.15  Ca[14C][18O]3
+  Ca[14C]O2[18O](s) -17.23     -9.53    7.70  Ca[14C]O2[18O]
+  Ca[14C]O3(s)    -15.02     -6.83    8.19  Ca[14C]O3
+  Ca[14C]O[18O]2(s) -19.92    -12.23    7.69  Ca[14C]O[18O]2
   CaC[18O]3(s)     -8.07      0.09    8.16  CaC[18O]3
   CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
   CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
   Calcite          -0.01     -8.49   -8.48  CaCO3
-  CH4(g)          -13.34    -16.20   -2.86  CH4
+  CH4(g)          -12.99    -15.85   -2.86  CH4
   CO2(g)           -1.53     -3.00   -1.47  CO2
   CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-  H2(g)            -9.40    -12.55   -3.15  H2
+  H2(g)            -9.31    -12.46   -3.15  H2
   H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
   H2O(g)           -1.51     -0.00    1.51  H2O
-  O2(g)           -64.39    -67.29   -2.89  O2
-  O[18O](g)       -67.09    -69.99   -2.89  O[18O]
+  O2(g)           -64.57    -67.46   -2.89  O2
+  O[18O](g)       -67.27    -70.16   -2.89  O[18O]
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -23970,6 +23899,12 @@ Beginning of batch-reaction calculations.
 
 Reaction step 1.
 
+WARNING: Maximum iterations exceeded, 100
+
+WARNING: Numerical method failed with this set of convergence parameters.
+
+WARNING: Trying reduced tolerance 1e-16 ...
+
 Using solution 1.	Solution after simulation 92.
 Using solid solution assemblage 1.	With [14C]
 Using reaction 1.	
@@ -24013,38 +23948,38 @@ Calcite                                     5.00e-04
                           CaCO[18O]2(s)     6.21e-09     6.21e-09     1.24e-05
                            CaC[18O]3(s)     4.25e-12     4.25e-12     8.50e-09
                            Ca[13C]O3(s)     5.51e-06     5.51e-06     1.10e-02
-                      Ca[13C]O2[18O](s)     3.39e-08     3.39e-08     6.79e-05
-                      Ca[13C]O[18O]2(s)     6.97e-11     6.97e-11     1.39e-07
-                       Ca[13C][18O]3(s)     4.77e-14     4.77e-14     9.53e-11
-                           Ca[14C]O3(s)     4.47e-19     4.47e-19     8.95e-16
-                      Ca[14C]O2[18O](s)     2.75e-21     2.75e-21     5.51e-18
-                      Ca[14C]O[18O]2(s)     5.65e-24     5.65e-24     1.13e-20
-                       Ca[14C][18O]3(s)     1.01e-27     1.01e-29     2.02e-24
+                      Ca[13C]O2[18O](s)     3.39e-08     3.39e-08     6.78e-05
+                      Ca[13C]O[18O]2(s)     6.96e-11     6.96e-11     1.39e-07
+                       Ca[13C][18O]3(s)     4.76e-14     4.76e-14     9.52e-11
+                           Ca[14C]O3(s)     4.43e-19     4.43e-19     8.86e-16
+                      Ca[14C]O2[18O](s)     2.73e-21     2.73e-21     5.45e-18
+                      Ca[14C]O[18O]2(s)     5.60e-24     5.60e-24     1.12e-20
+                       Ca[14C][18O]3(s)     3.83e-27     2.83e-27     7.66e-24
 
 --------------------------------Isotope Ratios---------------------------------
 
             Isotope Ratio	       Ratio	    Input Units
 
-     R(18O)              	 1.99520e-03	        -4.9846  permil    
-     R(13C)              	 1.11779e-02	       -0.20447  permil    
-     R(14C)              	 9.04061e-16	       0.076883  pmc       
-     R(18O) H2O(l)       	 1.99520e-03	        -4.9861  permil    
-     R(18O) OH-          	 1.92123e-03	        -41.874  permil    
+     R(18O)              	 1.99521e-03	        -4.9843  permil    
+     R(13C)              	 1.11645e-02	        -1.4042  permil    
+     R(14C)              	 8.95064e-16	       0.076118  pmc       
+     R(18O) H2O(l)       	 1.99520e-03	        -4.9858  permil    
+     R(18O) OH-          	 1.92124e-03	        -41.873  permil    
      R(18O) H3O+         	 2.04134e-03	         18.022  permil    
-     R(13C) CO2(aq)      	 1.10979e-02	        -7.3596  permil    
-     R(14C) CO2(aq)      	 8.91158e-16	       0.075786  pmc       
+     R(13C) CO2(aq)      	 1.10846e-02	        -8.5507  permil    
+     R(14C) CO2(aq)      	 8.82289e-16	       0.075032  pmc       
      R(18O) CO2(aq)      	 2.07917e-03	         36.888  permil    
-     R(18O) HCO3-        	 1.99520e-03	        -4.9861  permil    
-     R(13C) HCO3-        	 1.11945e-02	         1.2763  permil    
-     R(14C) HCO3-        	 9.06731e-16	        0.07711  pmc       
-     R(18O) CO3-2        	 1.99520e-03	        -4.9861  permil    
-     R(13C) CO3-2        	 1.11784e-02	       -0.16065  permil    
-     R(14C) CO3-2        	 9.04131e-16	       0.076889  pmc       
-     R(13C) CH4(aq)      	 1.10979e-02	        -7.3596  permil    
-     R(14C) CH4(aq)      	 8.91158e-16	       0.075786  pmc       
-     R(18O) Calcite      	 2.05264e-03	          23.66  permil    
-     R(13C) Calcite      	 1.12166e-02	         3.2594  permil    
-     R(14C) Calcite      	 9.10327e-16	       0.077416  pmc       
+     R(18O) HCO3-        	 1.99520e-03	        -4.9858  permil    
+     R(13C) HCO3-        	 1.11810e-02	       0.074756  permil    
+     R(14C) HCO3-        	 8.97708e-16	       0.076343  pmc       
+     R(18O) CO3-2        	 1.99520e-03	        -4.9858  permil    
+     R(13C) CO3-2        	 1.11650e-02	        -1.3604  permil    
+     R(14C) CO3-2        	 8.95133e-16	       0.076124  pmc       
+     R(13C) CH4(aq)      	 1.10846e-02	        -8.5507  permil    
+     R(14C) CH4(aq)      	 8.82289e-16	       0.075032  pmc       
+     R(18O) Calcite      	 2.05264e-03	         23.661  permil    
+     R(13C) Calcite      	 1.12032e-02	         2.0556  permil    
+     R(14C) Calcite      	 9.01268e-16	       0.076646  pmc       
 
 --------------------------------Isotope Alphas---------------------------------
 
@@ -24055,14 +23990,14 @@ Calcite                                     5.00e-04
 Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
 Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
 Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1   -3.2196e-12             0
+Alpha 18O HCO3-/H2O(l)                            1   -4.3299e-12             0
 Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
 Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1   -1.5967e-09             0
+Alpha 18O CO3-2/H2O(l)                            1   -1.6337e-09             0
 Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
 Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
-Alpha 13C CH4(aq)/CO2(aq)                         1   -1.0325e-11             0
-Alpha 14C CH4(aq)/CO2(aq)                         1   -1.9984e-12             0
+Alpha 13C CH4(aq)/CO2(aq)                         1   -1.1102e-12             0
+Alpha 14C CH4(aq)/CO2(aq)                         1   -1.3323e-11             0
 Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
 Alpha 13C Calcite/CO2(aq)                    1.0107        10.641        10.641
 Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
@@ -24073,43 +24008,43 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 
 	C                 5.840e-03   5.823e-03
 	Ca                2.451e-03   2.444e-03
-	[13C]             6.528e-05   6.509e-05
-	[14C]             5.279e-18   5.264e-18
+	[13C]             6.520e-05   6.501e-05
+	[14C]             5.227e-18   5.212e-18
 	[18O]             1.109e-01   1.106e-01
 
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.989      Charge balance
-                                       pe  =  -2.276      Adjusted to redox equilibrium
+                                       pe  =  -2.343      Adjusted to redox equilibrium
                         Activity of water  =   0.998
                  Ionic strength (mol/kgw)  =   7.138e-03
                        Mass of water (kg)  =   9.971e-01
                  Total alkalinity (eq/kg)  =   4.902e-03
                        Total CO2 (mol/kg)  =   5.840e-03
-                         Temperature (�C)  =  25.00
-                  Electrical balance (eq)  =   3.457e-13
+                         Temperature (°C)  =  25.00
+                  Electrical balance (eq)  =   3.424e-13
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
-                               Iterations  =  29
+                               Iterations  = 109 (210 overall)
                                   Total H  = 1.110126e+02
                                   Total O  = 5.540996e+01
 
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm�/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
    H3O+            1.111e-07   1.027e-07    -6.954    -6.989    -0.034      0.00
    OH-             1.063e-07   9.713e-08    -6.973    -7.013    -0.039     (0)  
    H2O             5.556e+01   9.980e-01     1.745    -0.001     0.000     18.07
-C(-4)         4.926e-17
-   CH4             4.926e-17   4.934e-17   -16.308   -16.307     0.001     (0)  
+C(-4)         1.712e-16
+   CH4             1.712e-16   1.715e-16   -15.767   -15.766     0.001     (0)  
 C(4)          5.840e-03
    HCO3-           4.703e-03   4.303e-03    -2.328    -2.366    -0.039     (0)  
    CO2             9.958e-04   9.974e-04    -3.002    -3.001     0.001     (0)  
    CaHCO3+         9.932e-05   9.111e-05    -4.003    -4.040    -0.037     (0)  
-   HC[18O]O2-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
    HCO2[18O]-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
    HCO[18O]O-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
+   HC[18O]O2-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
    CaCO3           5.460e-06   5.469e-06    -5.263    -5.262     0.001     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CO3-2           2.801e-06   1.962e-06    -5.553    -5.707    -0.155     (0)  
@@ -24117,97 +24052,97 @@ C(4)          5.840e-03
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-   HC[18O]2O-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HCO[18O]2-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
+   HC[18O]2O-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    CO2[18O]-2      1.677e-08   1.175e-08    -7.776    -7.930    -0.155     (0)  
 Ca            2.451e-03
    Ca+2            2.345e-03   1.659e-03    -2.630    -2.780    -0.150     (0)  
    CaHCO3+         9.932e-05   9.111e-05    -4.003    -4.040    -0.037     (0)  
    CaCO3           5.460e-06   5.469e-06    -5.263    -5.262     0.001     (0)  
-   CaH[13C]O3+     1.112e-06   1.020e-06    -5.954    -5.991    -0.037     (0)  
+   CaH[13C]O3+     1.111e-06   1.019e-06    -5.954    -5.992    -0.037     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   Ca[13C]O3       6.104e-08   6.114e-08    -7.214    -7.214     0.001     (0)  
+   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   Ca[13C]O3       6.097e-08   6.107e-08    -7.215    -7.214     0.001     (0)  
    CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-H(0)          5.320e-13
-   H2              2.660e-13   2.664e-13   -12.575   -12.574     0.001     (0)  
+H(0)          7.263e-13
+   H2              3.632e-13   3.638e-13   -12.440   -12.439     0.001     (0)  
 O(0)          0.000e+00
-   O2              0.000e+00   0.000e+00   -67.234   -67.233     0.001     (0)  
-   O[18O]          0.000e+00   0.000e+00   -69.633   -69.632     0.001     (0)  
-[13C](-4)     5.466e-19
-   [13C]H4         5.466e-19   5.475e-19   -18.262   -18.262     0.001     (0)  
-[13C](4)      6.528e-05
-   H[13C]O3-       5.265e-05   4.817e-05    -4.279    -4.317    -0.039     (0)  
-   [13C]O2         1.105e-05   1.107e-05    -4.957    -4.956     0.001     (0)  
-   CaH[13C]O3+     1.112e-06   1.020e-06    -5.954    -5.991    -0.037     (0)  
-   H[13C][18O]O2-   1.051e-07   9.611e-08    -6.979    -7.017    -0.039     (0)  
-   H[13C]O2[18O]-   1.051e-07   9.611e-08    -6.979    -7.017    -0.039     (0)  
-   H[13C]O[18O]O-   1.051e-07   9.611e-08    -6.979    -7.017    -0.039     (0)  
-   Ca[13C]O3       6.104e-08   6.114e-08    -7.214    -7.214     0.001     (0)  
-   [13C]O[18O]     4.595e-08   4.603e-08    -7.338    -7.337     0.001     (0)  
-   [13C]O3-2       3.131e-08   2.194e-08    -7.504    -7.659    -0.155     (0)  
-   CaH[13C]O[18O]O+   2.218e-09   2.035e-09    -8.654    -8.691    -0.037     (0)  
-   CaH[13C][18O]O2+   2.218e-09   2.035e-09    -8.654    -8.691    -0.037     (0)  
-   CaH[13C]O2[18O]+   2.218e-09   2.035e-09    -8.654    -8.691    -0.037     (0)  
-   Ca[13C]O2[18O]   3.654e-10   3.660e-10    -9.437    -9.437     0.001     (0)  
-   H[13C][18O]O[18O]-   2.096e-10   1.918e-10    -9.679    -9.717    -0.039     (0)  
-   H[13C]O[18O]2-   2.096e-10   1.918e-10    -9.679    -9.717    -0.039     (0)  
-   H[13C][18O]2O-   2.096e-10   1.918e-10    -9.679    -9.717    -0.039     (0)  
-   [13C]O2[18O]-2   1.874e-10   1.313e-10    -9.727    -9.882    -0.155     (0)  
-[14C](-4)     4.389e-32
-   [14C]H4         4.389e-32   4.397e-32   -31.358   -31.357     0.001     (0)  
-[14C](4)      5.279e-18
-   H[14C]O3-       4.265e-18   3.902e-18   -17.370   -17.409    -0.039     (0)  
-   [14C]O2         8.874e-19   8.888e-19   -18.052   -18.051     0.001     (0)  
-   CaH[14C]O3+     9.006e-20   8.261e-20   -19.045   -19.083    -0.037     (0)  
-   H[14C][18O]O2-   8.509e-21   7.785e-21   -20.070   -20.109    -0.039     (0)  
-   H[14C]O2[18O]-   8.509e-21   7.785e-21   -20.070   -20.109    -0.039     (0)  
-   H[14C]O[18O]O-   8.509e-21   7.785e-21   -20.070   -20.109    -0.039     (0)  
-   Ca[14C]O3       4.937e-21   4.945e-21   -20.307   -20.306     0.001     (0)  
-   [14C]O[18O]     3.690e-21   3.696e-21   -20.433   -20.432     0.001     (0)  
-   [14C]O3-2       2.533e-21   1.774e-21   -20.596   -20.751    -0.155     (0)  
-   CaH[14C]O[18O]O+   1.797e-22   1.648e-22   -21.746   -21.783    -0.037     (0)  
-   CaH[14C]O2[18O]+   1.797e-22   1.648e-22   -21.746   -21.783    -0.037     (0)  
-   CaH[14C][18O]O2+   1.797e-22   1.648e-22   -21.746   -21.783    -0.037     (0)  
-   Ca[14C]O2[18O]   2.955e-23   2.960e-23   -22.529   -22.529     0.001     (0)  
-   H[14C]O[18O]2-   1.698e-23   1.553e-23   -22.770   -22.809    -0.039     (0)  
-   H[14C][18O]O[18O]-   1.698e-23   1.553e-23   -22.770   -22.809    -0.039     (0)  
-   H[14C][18O]2O-   1.698e-23   1.553e-23   -22.770   -22.809    -0.039     (0)  
-   [14C]O2[18O]-2   1.516e-23   1.062e-23   -22.819   -22.974    -0.155     (0)  
+   O2              0.000e+00   0.000e+00   -67.504   -67.503     0.001     (0)  
+   O[18O]          0.000e+00   0.000e+00   -69.903   -69.902     0.001     (0)  
+[13C](-4)     1.898e-18
+   [13C]H4         1.898e-18   1.901e-18   -17.722   -17.721     0.001     (0)  
+[13C](4)      6.520e-05
+   H[13C]O3-       5.259e-05   4.811e-05    -4.279    -4.318    -0.039     (0)  
+   [13C]O2         1.104e-05   1.106e-05    -4.957    -4.956     0.001     (0)  
+   CaH[13C]O3+     1.111e-06   1.019e-06    -5.954    -5.992    -0.037     (0)  
+   H[13C]O2[18O]-   1.049e-07   9.599e-08    -6.979    -7.018    -0.039     (0)  
+   H[13C]O[18O]O-   1.049e-07   9.599e-08    -6.979    -7.018    -0.039     (0)  
+   H[13C][18O]O2-   1.049e-07   9.599e-08    -6.979    -7.018    -0.039     (0)  
+   Ca[13C]O3       6.097e-08   6.107e-08    -7.215    -7.214     0.001     (0)  
+   [13C]O[18O]     4.590e-08   4.597e-08    -7.338    -7.337     0.001     (0)  
+   [13C]O3-2       3.127e-08   2.191e-08    -7.505    -7.659    -0.155     (0)  
+   CaH[13C]O2[18O]+   2.216e-09   2.033e-09    -8.654    -8.692    -0.037     (0)  
+   CaH[13C]O[18O]O+   2.216e-09   2.033e-09    -8.654    -8.692    -0.037     (0)  
+   CaH[13C][18O]O2+   2.216e-09   2.033e-09    -8.654    -8.692    -0.037     (0)  
+   Ca[13C]O2[18O]   3.649e-10   3.655e-10    -9.438    -9.437     0.001     (0)  
+   H[13C]O[18O]2-   2.093e-10   1.915e-10    -9.679    -9.718    -0.039     (0)  
+   H[13C][18O]2O-   2.093e-10   1.915e-10    -9.679    -9.718    -0.039     (0)  
+   H[13C][18O]O[18O]-   2.093e-10   1.915e-10    -9.679    -9.718    -0.039     (0)  
+   [13C]O2[18O]-2   1.872e-10   1.311e-10    -9.728    -9.882    -0.155     (0)  
+[14C](-4)     1.510e-31
+   [14C]H4         1.510e-31   1.513e-31   -30.821   -30.820     0.001     (0)  
+[14C](4)      5.227e-18
+   H[14C]O3-       4.222e-18   3.863e-18   -17.374   -17.413    -0.039     (0)  
+   [14C]O2         8.786e-19   8.800e-19   -18.056   -18.056     0.001     (0)  
+   CaH[14C]O3+     8.916e-20   8.179e-20   -19.050   -19.087    -0.037     (0)  
+   H[14C]O2[18O]-   8.424e-21   7.707e-21   -20.074   -20.113    -0.039     (0)  
+   H[14C]O[18O]O-   8.424e-21   7.707e-21   -20.074   -20.113    -0.039     (0)  
+   H[14C][18O]O2-   8.424e-21   7.707e-21   -20.074   -20.113    -0.039     (0)  
+   Ca[14C]O3       4.888e-21   4.896e-21   -20.311   -20.310     0.001     (0)  
+   [14C]O[18O]     3.653e-21   3.659e-21   -20.437   -20.437     0.001     (0)  
+   [14C]O3-2       2.507e-21   1.757e-21   -20.601   -20.755    -0.155     (0)  
+   CaH[14C]O2[18O]+   1.779e-22   1.632e-22   -21.750   -21.787    -0.037     (0)  
+   CaH[14C]O[18O]O+   1.779e-22   1.632e-22   -21.750   -21.787    -0.037     (0)  
+   CaH[14C][18O]O2+   1.779e-22   1.632e-22   -21.750   -21.787    -0.037     (0)  
+   Ca[14C]O2[18O]   2.926e-23   2.930e-23   -22.534   -22.533     0.001     (0)  
+   H[14C]O[18O]2-   1.681e-23   1.538e-23   -22.774   -22.813    -0.039     (0)  
+   H[14C][18O]2O-   1.681e-23   1.538e-23   -22.774   -22.813    -0.039     (0)  
+   H[14C][18O]O[18O]-   1.681e-23   1.538e-23   -22.774   -22.813    -0.039     (0)  
+   [14C]O2[18O]-2   1.501e-23   1.051e-23   -22.824   -22.978    -0.155     (0)  
 [18O](-2)     1.109e-01
    H2[18O]         1.108e-01   1.991e-03    -0.955    -2.701    -1.746     (0)  
-   HCO[18O]O-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
    HCO2[18O]-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
+   HCO[18O]O-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
    HC[18O]O2-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
 [18O](0)      0.000e+00
-   O[18O]          0.000e+00   0.000e+00   -69.633   -69.632     0.001     (0)  
-   [18O]2          0.000e+00   0.000e+00   -72.634   -72.633     0.001     (0)  
+   O[18O]          0.000e+00   0.000e+00   -69.903   -69.902     0.001     (0)  
+   [18O]2          0.000e+00   0.000e+00   -72.904   -72.903     0.001     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
   [13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
-  [13C]H4(g)      -15.40    -18.26   -2.86  [13C]H4
+  [13C]H4(g)      -14.86    -17.72   -2.86  [13C]H4
   [13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
   [13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
-  [14C][18O]2(g)  -21.95    -23.45   -1.50  [14C][18O]2
-  [14C]H4(g)      -28.50    -31.36   -2.86  [14C]H4
-  [14C]O2(g)      -16.58    -18.05   -1.47  [14C]O2
-  [14C]O[18O](g)  -18.96    -20.75   -1.79  [14C]O[18O]
-  [18O]2(g)       -70.34    -72.63   -2.29  [18O]2
+  [14C][18O]2(g)  -21.95    -23.46   -1.50  [14C][18O]2
+  [14C]H4(g)      -27.96    -30.82   -2.86  [14C]H4
+  [14C]O2(g)      -16.59    -18.06   -1.47  [14C]O2
+  [14C]O[18O](g)  -18.97    -20.76   -1.79  [14C]O[18O]
+  [18O]2(g)       -70.61    -72.90   -2.29  [18O]2
   C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
   Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
   Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
   Ca[13C]O3(s)     -1.96      6.24    8.20  Ca[13C]O3
   Ca[13C]O[18O]2(s)  -6.86      0.84    7.69  Ca[13C]O[18O]2
-  Ca[14C][18O]3(s) -23.11    -14.96    8.15  Ca[14C][18O]3
+  Ca[14C][18O]3(s) -23.12    -14.96    8.15  Ca[14C][18O]3
   Ca[14C]O2[18O](s) -17.26     -9.56    7.70  Ca[14C]O2[18O]
   Ca[14C]O3(s)    -15.05     -6.86    8.19  Ca[14C]O3
   Ca[14C]O[18O]2(s) -19.95    -12.26    7.69  Ca[14C]O[18O]2
@@ -24215,14 +24150,14 @@ O(0)          0.000e+00
   CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
   CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
   Calcite          -0.01     -8.49   -8.48  CaCO3
-  CH4(g)          -13.45    -16.31   -2.86  CH4
+  CH4(g)          -12.91    -15.77   -2.86  CH4
   CO2(g)           -1.53     -3.00   -1.47  CO2
   CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-  H2(g)            -9.42    -12.57   -3.15  H2
+  H2(g)            -9.29    -12.44   -3.15  H2
   H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
   H2O(g)           -1.51     -0.00    1.51  H2O
-  O2(g)           -64.34    -67.23   -2.89  O2
-  O[18O](g)       -67.04    -69.93   -2.89  O[18O]
+  O2(g)           -64.61    -67.50   -2.89  O2
+  O[18O](g)       -67.31    -70.20   -2.89  O[18O]
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -24295,38 +24230,38 @@ Calcite                                     5.00e-04
                           CaCO[18O]2(s)     6.21e-09     6.21e-09     1.24e-05
                            CaC[18O]3(s)     4.25e-12     4.25e-12     8.50e-09
                            Ca[13C]O3(s)     5.51e-06     5.51e-06     1.10e-02
-                      Ca[13C]O2[18O](s)     3.39e-08     3.39e-08     6.79e-05
-                      Ca[13C]O[18O]2(s)     6.97e-11     6.97e-11     1.39e-07
-                       Ca[13C][18O]3(s)     4.77e-14     4.77e-14     9.53e-11
-                           Ca[14C]O3(s)     4.12e-19     4.12e-19     8.24e-16
-                      Ca[14C]O2[18O](s)     2.54e-21     2.54e-21     5.08e-18
-                      Ca[14C]O[18O]2(s)     5.21e-24     5.21e-24     1.04e-20
-                       Ca[14C][18O]3(s)     1.01e-27     1.01e-29     2.02e-24
+                      Ca[13C]O2[18O](s)     3.39e-08     3.39e-08     6.78e-05
+                      Ca[13C]O[18O]2(s)     6.96e-11     6.96e-11     1.39e-07
+                       Ca[13C][18O]3(s)     4.76e-14     4.76e-14     9.52e-11
+                           Ca[14C]O3(s)     4.08e-19     4.08e-19     8.16e-16
+                      Ca[14C]O2[18O](s)     2.51e-21     2.51e-21     5.03e-18
+                      Ca[14C]O[18O]2(s)     5.16e-24     5.16e-24     1.03e-20
+                       Ca[14C][18O]3(s)     3.53e-27     2.53e-27     7.06e-24
 
 --------------------------------Isotope Ratios---------------------------------
 
             Isotope Ratio	       Ratio	    Input Units
 
-     R(18O)              	 1.99521e-03	        -4.9845  permil    
-     R(13C)              	 1.11769e-02	        -0.2974  permil    
-     R(14C)              	 8.32845e-16	       0.070827  pmc       
-     R(18O) H2O(l)       	 1.99520e-03	         -4.986  permil    
-     R(18O) OH-          	 1.92124e-03	        -41.874  permil    
+     R(18O)              	 1.99521e-03	        -4.9842  permil    
+     R(13C)              	 1.11645e-02	        -1.4029  permil    
+     R(14C)              	 8.24558e-16	       0.070122  pmc       
+     R(18O) H2O(l)       	 1.99520e-03	        -4.9857  permil    
+     R(18O) OH-          	 1.92124e-03	        -41.873  permil    
      R(18O) H3O+         	 2.04134e-03	         18.022  permil    
-     R(13C) CO2(aq)      	 1.10969e-02	        -7.4518  permil    
-     R(14C) CO2(aq)      	 8.20959e-16	       0.069816  pmc       
-     R(18O) CO2(aq)      	 2.07917e-03	         36.888  permil    
-     R(18O) HCO3-        	 1.99520e-03	         -4.986  permil    
-     R(13C) HCO3-        	 1.11934e-02	         1.1832  permil    
-     R(14C) HCO3-        	 8.35305e-16	       0.071036  pmc       
-     R(18O) CO3-2        	 1.99520e-03	         -4.986  permil    
-     R(13C) CO3-2        	 1.11774e-02	       -0.25358  permil    
-     R(14C) CO3-2        	 8.32909e-16	       0.070832  pmc       
-     R(13C) CH4(aq)      	 1.10969e-02	        -7.4518  permil    
-     R(14C) CH4(aq)      	 8.20959e-16	       0.069816  pmc       
-     R(18O) Calcite      	 2.05264e-03	          23.66  permil    
-     R(13C) Calcite      	 1.12156e-02	         3.1662  permil    
-     R(14C) Calcite      	 8.38617e-16	       0.071318  pmc       
+     R(13C) CO2(aq)      	 1.10846e-02	        -8.5495  permil    
+     R(14C) CO2(aq)      	 8.12790e-16	       0.069121  pmc       
+     R(18O) CO2(aq)      	 2.07917e-03	         36.889  permil    
+     R(18O) HCO3-        	 1.99520e-03	        -4.9857  permil    
+     R(13C) HCO3-        	 1.11811e-02	       0.076037  permil    
+     R(14C) HCO3-        	 8.26993e-16	       0.070329  pmc       
+     R(18O) CO3-2        	 1.99520e-03	        -4.9857  permil    
+     R(13C) CO3-2        	 1.11650e-02	        -1.3592  permil    
+     R(14C) CO3-2        	 8.24621e-16	       0.070128  pmc       
+     R(13C) CH4(aq)      	 1.10846e-02	        -8.5495  permil    
+     R(14C) CH4(aq)      	 8.12790e-16	       0.069121  pmc       
+     R(18O) Calcite      	 2.05264e-03	         23.661  permil    
+     R(13C) Calcite      	 1.12032e-02	         2.0568  permil    
+     R(14C) Calcite      	 8.30273e-16	       0.070608  pmc       
 
 --------------------------------Isotope Alphas---------------------------------
 
@@ -24337,14 +24272,14 @@ Calcite                                     5.00e-04
 Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
 Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
 Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1   -4.3299e-12             0
+Alpha 18O HCO3-/H2O(l)                            1   -6.5503e-12             0
 Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
 Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1    -1.758e-09             0
+Alpha 18O CO3-2/H2O(l)                            1   -1.6092e-09             0
 Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
 Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
-Alpha 13C CH4(aq)/CO2(aq)                         1   -3.3307e-12             0
-Alpha 14C CH4(aq)/CO2(aq)                         1    1.3323e-11             0
+Alpha 13C CH4(aq)/CO2(aq)                         1    7.1054e-12             0
+Alpha 14C CH4(aq)/CO2(aq)                         1    1.1324e-11             0
 Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
 Alpha 13C Calcite/CO2(aq)                    1.0107        10.641        10.641
 Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
@@ -24355,36 +24290,36 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 
 	C                 5.840e-03   5.823e-03
 	Ca                2.451e-03   2.444e-03
-	[13C]             6.527e-05   6.508e-05
-	[14C]             4.864e-18   4.849e-18
+	[13C]             6.520e-05   6.501e-05
+	[14C]             4.815e-18   4.801e-18
 	[18O]             1.109e-01   1.106e-01
 
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.989      Charge balance
-                                       pe  =  -2.264      Adjusted to redox equilibrium
+                                       pe  =  -2.346      Adjusted to redox equilibrium
                         Activity of water  =   0.998
                  Ionic strength (mol/kgw)  =   7.138e-03
                        Mass of water (kg)  =   9.971e-01
                  Total alkalinity (eq/kg)  =   4.902e-03
                        Total CO2 (mol/kg)  =   5.840e-03
-                         Temperature (�C)  =  25.00
-                  Electrical balance (eq)  =   3.457e-13
+                         Temperature (°C)  =  25.00
+                  Electrical balance (eq)  =   3.424e-13
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
-                               Iterations  =  26 (127 overall)
+                               Iterations  =  80 (181 overall)
                                   Total H  = 1.110126e+02
                                   Total O  = 5.540996e+01
 
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm�/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
    H3O+            1.111e-07   1.027e-07    -6.954    -6.989    -0.034      0.00
    OH-             1.063e-07   9.713e-08    -6.973    -7.013    -0.039     (0)  
    H2O             5.556e+01   9.980e-01     1.745    -0.001     0.000     18.07
-C(-4)         3.971e-17
-   CH4             3.971e-17   3.978e-17   -16.401   -16.400     0.001     (0)  
+C(-4)         1.806e-16
+   CH4             1.806e-16   1.809e-16   -15.743   -15.743     0.001     (0)  
 C(4)          5.840e-03
    HCO3-           4.703e-03   4.303e-03    -2.328    -2.366    -0.039     (0)  
    CO2             9.958e-04   9.974e-04    -3.002    -3.001     0.001     (0)  
@@ -24396,115 +24331,115 @@ C(4)          5.840e-03
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CO3-2           2.801e-06   1.962e-06    -5.553    -5.707    -0.155     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-   HC[18O]2O-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HCO[18O]2-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
+   HC[18O]2O-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    CO2[18O]-2      1.677e-08   1.175e-08    -7.776    -7.930    -0.155     (0)  
 Ca            2.451e-03
    Ca+2            2.345e-03   1.659e-03    -2.630    -2.780    -0.150     (0)  
    CaHCO3+         9.932e-05   9.111e-05    -4.003    -4.040    -0.037     (0)  
    CaCO3           5.460e-06   5.469e-06    -5.263    -5.262     0.001     (0)  
-   CaH[13C]O3+     1.112e-06   1.020e-06    -5.954    -5.991    -0.037     (0)  
+   CaH[13C]O3+     1.111e-06   1.019e-06    -5.954    -5.992    -0.037     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   Ca[13C]O3       6.103e-08   6.113e-08    -7.214    -7.214     0.001     (0)  
+   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   Ca[13C]O3       6.097e-08   6.107e-08    -7.215    -7.214     0.001     (0)  
    CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-H(0)          5.041e-13
-   H2              2.520e-13   2.525e-13   -12.599   -12.598     0.001     (0)  
+H(0)          7.361e-13
+   H2              3.681e-13   3.687e-13   -12.434   -12.433     0.001     (0)  
 O(0)          0.000e+00
-   O2              0.000e+00   0.000e+00   -67.187   -67.186     0.001     (0)  
-   O[18O]          0.000e+00   0.000e+00   -69.586   -69.585     0.001     (0)  
-[13C](-4)     4.407e-19
-   [13C]H4         4.407e-19   4.414e-19   -18.356   -18.355     0.001     (0)  
-[13C](4)      6.527e-05
-   H[13C]O3-       5.265e-05   4.816e-05    -4.279    -4.317    -0.039     (0)  
-   [13C]O2         1.105e-05   1.107e-05    -4.957    -4.956     0.001     (0)  
-   CaH[13C]O3+     1.112e-06   1.020e-06    -5.954    -5.991    -0.037     (0)  
-   H[13C]O2[18O]-   1.050e-07   9.610e-08    -6.979    -7.017    -0.039     (0)  
-   H[13C]O[18O]O-   1.050e-07   9.610e-08    -6.979    -7.017    -0.039     (0)  
-   H[13C][18O]O2-   1.050e-07   9.610e-08    -6.979    -7.017    -0.039     (0)  
-   Ca[13C]O3       6.103e-08   6.113e-08    -7.214    -7.214     0.001     (0)  
-   [13C]O[18O]     4.595e-08   4.603e-08    -7.338    -7.337     0.001     (0)  
-   [13C]O3-2       3.131e-08   2.193e-08    -7.504    -7.659    -0.155     (0)  
-   CaH[13C][18O]O2+   2.218e-09   2.035e-09    -8.654    -8.691    -0.037     (0)  
-   CaH[13C]O2[18O]+   2.218e-09   2.035e-09    -8.654    -8.691    -0.037     (0)  
-   CaH[13C]O[18O]O+   2.218e-09   2.035e-09    -8.654    -8.691    -0.037     (0)  
-   Ca[13C]O2[18O]   3.653e-10   3.659e-10    -9.437    -9.437     0.001     (0)  
-   H[13C][18O]O[18O]-   2.096e-10   1.917e-10    -9.679    -9.717    -0.039     (0)  
-   H[13C]O[18O]2-   2.096e-10   1.917e-10    -9.679    -9.717    -0.039     (0)  
-   H[13C][18O]2O-   2.096e-10   1.917e-10    -9.679    -9.717    -0.039     (0)  
-   [13C]O2[18O]-2   1.874e-10   1.313e-10    -9.727    -9.882    -0.155     (0)  
-[14C](-4)     3.260e-32
-   [14C]H4         3.260e-32   3.266e-32   -31.487   -31.486     0.001     (0)  
-[14C](4)      4.864e-18
-   H[14C]O3-       3.929e-18   3.594e-18   -17.406   -17.444    -0.039     (0)  
-   [14C]O2         8.175e-19   8.188e-19   -18.088   -18.087     0.001     (0)  
-   CaH[14C]O3+     8.296e-20   7.610e-20   -19.081   -19.119    -0.037     (0)  
-   H[14C][18O]O2-   7.839e-21   7.171e-21   -20.106   -20.144    -0.039     (0)  
-   H[14C]O2[18O]-   7.839e-21   7.171e-21   -20.106   -20.144    -0.039     (0)  
-   H[14C]O[18O]O-   7.839e-21   7.171e-21   -20.106   -20.144    -0.039     (0)  
-   Ca[14C]O3       4.548e-21   4.555e-21   -20.342   -20.341     0.001     (0)  
-   [14C]O[18O]     3.399e-21   3.405e-21   -20.469   -20.468     0.001     (0)  
-   [14C]O3-2       2.333e-21   1.634e-21   -20.632   -20.787    -0.155     (0)  
-   CaH[14C]O[18O]O+   1.655e-22   1.518e-22   -21.781   -21.819    -0.037     (0)  
-   CaH[14C]O2[18O]+   1.655e-22   1.518e-22   -21.781   -21.819    -0.037     (0)  
-   CaH[14C][18O]O2+   1.655e-22   1.518e-22   -21.781   -21.819    -0.037     (0)  
-   Ca[14C]O2[18O]   2.722e-23   2.727e-23   -22.565   -22.564     0.001     (0)  
-   H[14C][18O]O[18O]-   1.564e-23   1.431e-23   -22.806   -22.844    -0.039     (0)  
-   H[14C][18O]2O-   1.564e-23   1.431e-23   -22.806   -22.844    -0.039     (0)  
-   H[14C]O[18O]2-   1.564e-23   1.431e-23   -22.806   -22.844    -0.039     (0)  
-   [14C]O2[18O]-2   1.396e-23   9.783e-24   -22.855   -23.010    -0.155     (0)  
+   O2              0.000e+00   0.000e+00   -67.516   -67.515     0.001     (0)  
+   O[18O]          0.000e+00   0.000e+00   -69.915   -69.914     0.001     (0)  
+[13C](-4)     2.002e-18
+   [13C]H4         2.002e-18   2.005e-18   -17.699   -17.698     0.001     (0)  
+[13C](4)      6.520e-05
+   H[13C]O3-       5.259e-05   4.811e-05    -4.279    -4.318    -0.039     (0)  
+   [13C]O2         1.104e-05   1.106e-05    -4.957    -4.956     0.001     (0)  
+   CaH[13C]O3+     1.111e-06   1.019e-06    -5.954    -5.992    -0.037     (0)  
+   H[13C]O2[18O]-   1.049e-07   9.599e-08    -6.979    -7.018    -0.039     (0)  
+   H[13C]O[18O]O-   1.049e-07   9.599e-08    -6.979    -7.018    -0.039     (0)  
+   H[13C][18O]O2-   1.049e-07   9.599e-08    -6.979    -7.018    -0.039     (0)  
+   Ca[13C]O3       6.097e-08   6.107e-08    -7.215    -7.214     0.001     (0)  
+   [13C]O[18O]     4.590e-08   4.597e-08    -7.338    -7.337     0.001     (0)  
+   [13C]O3-2       3.127e-08   2.191e-08    -7.505    -7.659    -0.155     (0)  
+   CaH[13C]O2[18O]+   2.216e-09   2.033e-09    -8.654    -8.692    -0.037     (0)  
+   CaH[13C]O[18O]O+   2.216e-09   2.033e-09    -8.654    -8.692    -0.037     (0)  
+   CaH[13C][18O]O2+   2.216e-09   2.033e-09    -8.654    -8.692    -0.037     (0)  
+   Ca[13C]O2[18O]   3.649e-10   3.655e-10    -9.438    -9.437     0.001     (0)  
+   H[13C]O[18O]2-   2.093e-10   1.915e-10    -9.679    -9.718    -0.039     (0)  
+   H[13C][18O]2O-   2.093e-10   1.915e-10    -9.679    -9.718    -0.039     (0)  
+   H[13C][18O]O[18O]-   2.093e-10   1.915e-10    -9.679    -9.718    -0.039     (0)  
+   [13C]O2[18O]-2   1.872e-10   1.311e-10    -9.728    -9.882    -0.155     (0)  
+[14C](-4)     1.468e-31
+   [14C]H4         1.468e-31   1.471e-31   -30.833   -30.833     0.001     (0)  
+[14C](4)      4.815e-18
+   H[14C]O3-       3.890e-18   3.559e-18   -17.410   -17.449    -0.039     (0)  
+   [14C]O2         8.094e-19   8.107e-19   -18.092   -18.091     0.001     (0)  
+   CaH[14C]O3+     8.214e-20   7.535e-20   -19.085   -19.123    -0.037     (0)  
+   H[14C]O2[18O]-   7.761e-21   7.100e-21   -20.110   -20.149    -0.039     (0)  
+   H[14C]O[18O]O-   7.761e-21   7.100e-21   -20.110   -20.149    -0.039     (0)  
+   H[14C][18O]O2-   7.761e-21   7.100e-21   -20.110   -20.149    -0.039     (0)  
+   Ca[14C]O3       4.503e-21   4.510e-21   -20.347   -20.346     0.001     (0)  
+   [14C]O[18O]     3.366e-21   3.371e-21   -20.473   -20.472     0.001     (0)  
+   [14C]O3-2       2.310e-21   1.618e-21   -20.636   -20.791    -0.155     (0)  
+   CaH[14C]O2[18O]+   1.639e-22   1.503e-22   -21.785   -21.823    -0.037     (0)  
+   CaH[14C]O[18O]O+   1.639e-22   1.503e-22   -21.785   -21.823    -0.037     (0)  
+   CaH[14C][18O]O2+   1.639e-22   1.503e-22   -21.785   -21.823    -0.037     (0)  
+   Ca[14C]O2[18O]   2.695e-23   2.700e-23   -22.569   -22.569     0.001     (0)  
+   H[14C]O[18O]2-   1.548e-23   1.417e-23   -22.810   -22.849    -0.039     (0)  
+   H[14C][18O]2O-   1.548e-23   1.417e-23   -22.810   -22.849    -0.039     (0)  
+   H[14C][18O]O[18O]-   1.548e-23   1.417e-23   -22.810   -22.849    -0.039     (0)  
+   [14C]O2[18O]-2   1.383e-23   9.686e-24   -22.859   -23.014    -0.155     (0)  
 [18O](-2)     1.109e-01
    H2[18O]         1.108e-01   1.991e-03    -0.955    -2.701    -1.746     (0)  
-   HCO[18O]O-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
    HCO2[18O]-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
+   HCO[18O]O-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
    HC[18O]O2-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
 [18O](0)      0.000e+00
-   O[18O]          0.000e+00   0.000e+00   -69.586   -69.585     0.001     (0)  
-   [18O]2          0.000e+00   0.000e+00   -72.587   -72.586     0.001     (0)  
+   O[18O]          0.000e+00   0.000e+00   -69.915   -69.914     0.001     (0)  
+   [18O]2          0.000e+00   0.000e+00   -72.916   -72.915     0.001     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
   [13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
-  [13C]H4(g)      -15.50    -18.36   -2.86  [13C]H4
+  [13C]H4(g)      -14.84    -17.70   -2.86  [13C]H4
   [13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
   [13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
-  [14C][18O]2(g)  -21.98    -23.49   -1.50  [14C][18O]2
-  [14C]H4(g)      -28.63    -31.49   -2.86  [14C]H4
+  [14C][18O]2(g)  -21.99    -23.49   -1.50  [14C][18O]2
+  [14C]H4(g)      -27.97    -30.83   -2.86  [14C]H4
   [14C]O2(g)      -16.62    -18.09   -1.47  [14C]O2
   [14C]O[18O](g)  -19.00    -20.79   -1.79  [14C]O[18O]
-  [18O]2(g)       -70.30    -72.59   -2.29  [18O]2
+  [18O]2(g)       -70.62    -72.92   -2.29  [18O]2
   C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
   Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
   Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
   Ca[13C]O3(s)     -1.96      6.24    8.20  Ca[13C]O3
   Ca[13C]O[18O]2(s)  -6.86      0.84    7.69  Ca[13C]O[18O]2
-  Ca[14C][18O]3(s) -23.15    -14.99    8.15  Ca[14C][18O]3
-  Ca[14C]O2[18O](s) -17.29     -9.59    7.70  Ca[14C]O2[18O]
-  Ca[14C]O3(s)    -15.08     -6.89    8.19  Ca[14C]O3
-  Ca[14C]O[18O]2(s) -19.98    -12.29    7.69  Ca[14C]O[18O]2
+  Ca[14C][18O]3(s) -23.15    -15.00    8.15  Ca[14C][18O]3
+  Ca[14C]O2[18O](s) -17.30     -9.60    7.70  Ca[14C]O2[18O]
+  Ca[14C]O3(s)    -15.09     -6.90    8.19  Ca[14C]O3
+  Ca[14C]O[18O]2(s) -19.99    -12.30    7.69  Ca[14C]O[18O]2
   CaC[18O]3(s)     -8.07      0.09    8.16  CaC[18O]3
   CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
   CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
   Calcite          -0.01     -8.49   -8.48  CaCO3
-  CH4(g)          -13.54    -16.40   -2.86  CH4
+  CH4(g)          -12.88    -15.74   -2.86  CH4
   CO2(g)           -1.53     -3.00   -1.47  CO2
   CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-  H2(g)            -9.45    -12.60   -3.15  H2
+  H2(g)            -9.28    -12.43   -3.15  H2
   H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
   H2O(g)           -1.51     -0.00    1.51  H2O
-  O2(g)           -64.29    -67.19   -2.89  O2
-  O[18O](g)       -66.99    -69.89   -2.89  O[18O]
+  O2(g)           -64.62    -67.52   -2.89  O2
+  O[18O](g)       -67.32    -70.22   -2.89  O[18O]
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -24577,38 +24512,38 @@ Calcite                                     5.00e-04
                           CaCO[18O]2(s)     6.21e-09     6.21e-09     1.24e-05
                            CaC[18O]3(s)     4.25e-12     4.25e-12     8.50e-09
                            Ca[13C]O3(s)     5.51e-06     5.51e-06     1.10e-02
-                      Ca[13C]O2[18O](s)     3.39e-08     3.39e-08     6.79e-05
-                      Ca[13C]O[18O]2(s)     6.97e-11     6.97e-11     1.39e-07
-                       Ca[13C][18O]3(s)     4.77e-14     4.77e-14     9.53e-11
-                           Ca[14C]O3(s)     3.80e-19     3.80e-19     7.59e-16
-                      Ca[14C]O2[18O](s)     2.34e-21     2.34e-21     4.68e-18
-                      Ca[14C]O[18O]2(s)     1.01e-27     1.00e-29     2.02e-24
-                       Ca[14C][18O]3(s)     1.01e-27     1.01e-29     2.02e-24
+                      Ca[13C]O2[18O](s)     3.39e-08     3.39e-08     6.78e-05
+                      Ca[13C]O[18O]2(s)     6.96e-11     6.96e-11     1.39e-07
+                       Ca[13C][18O]3(s)     4.76e-14     4.76e-14     9.52e-11
+                           Ca[14C]O3(s)     3.76e-19     3.76e-19     7.52e-16
+                      Ca[14C]O2[18O](s)     2.31e-21     2.31e-21     4.63e-18
+                      Ca[14C]O[18O]2(s)     4.75e-24     4.75e-24     9.50e-21
+                       Ca[14C][18O]3(s)     3.25e-27     2.25e-27     6.50e-24
 
 --------------------------------Isotope Ratios---------------------------------
 
             Isotope Ratio	       Ratio	    Input Units
 
-     R(18O)              	 1.99521e-03	        -4.9843  permil    
-     R(13C)              	 1.11759e-02	       -0.38302  permil    
-     R(14C)              	 7.67240e-16	       0.065248  pmc       
-     R(18O) H2O(l)       	 1.99520e-03	        -4.9859  permil    
+     R(18O)              	 1.99521e-03	         -4.984  permil    
+     R(13C)              	 1.11645e-02	        -1.4017  permil    
+     R(14C)              	 7.59606e-16	       0.064598  pmc       
+     R(18O) H2O(l)       	 1.99520e-03	        -4.9855  permil    
      R(18O) OH-          	 1.92124e-03	        -41.873  permil    
      R(18O) H3O+         	 2.04134e-03	         18.022  permil    
-     R(13C) CO2(aq)      	 1.10959e-02	        -7.5369  permil    
-     R(14C) CO2(aq)      	 7.56290e-16	       0.064317  pmc       
-     R(18O) CO2(aq)      	 2.07917e-03	         36.888  permil    
-     R(18O) HCO3-        	 1.99520e-03	        -4.9859  permil    
-     R(13C) HCO3-        	 1.11925e-02	         1.0974  permil    
-     R(14C) HCO3-        	 7.69506e-16	        0.06544  pmc       
-     R(18O) CO3-2        	 1.99520e-03	        -4.9859  permil    
-     R(13C) CO3-2        	 1.11764e-02	       -0.33921  permil    
-     R(14C) CO3-2        	 7.67299e-16	       0.065253  pmc       
-     R(13C) CH4(aq)      	 1.10959e-02	        -7.5369  permil    
-     R(14C) CH4(aq)      	 7.56290e-16	       0.064317  pmc       
+     R(13C) CO2(aq)      	 1.10846e-02	        -8.5483  permil    
+     R(14C) CO2(aq)      	 7.48764e-16	       0.063677  pmc       
+     R(18O) CO2(aq)      	 2.07917e-03	         36.889  permil    
+     R(18O) HCO3-        	 1.99520e-03	        -4.9855  permil    
+     R(13C) HCO3-        	 1.11811e-02	       0.077218  permil    
+     R(14C) HCO3-        	 7.61849e-16	       0.064789  pmc       
+     R(18O) CO3-2        	 1.99520e-03	        -4.9855  permil    
+     R(13C) CO3-2        	 1.11650e-02	         -1.358  permil    
+     R(14C) CO3-2        	 7.59664e-16	       0.064603  pmc       
+     R(13C) CH4(aq)      	 1.10846e-02	        -8.5483  permil    
+     R(14C) CH4(aq)      	 7.48764e-16	       0.063677  pmc       
      R(18O) Calcite      	 2.05264e-03	         23.661  permil    
-     R(13C) Calcite      	 1.12146e-02	         3.0803  permil    
-     R(14C) Calcite      	 7.72548e-16	       0.065699  pmc       
+     R(13C) Calcite      	 1.12032e-02	          2.058  permil    
+     R(14C) Calcite      	 7.64870e-16	       0.065046  pmc       
 
 --------------------------------Isotope Alphas---------------------------------
 
@@ -24619,17 +24554,17 @@ Calcite                                     5.00e-04
 Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
 Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
 Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1   -2.5535e-12             0
+Alpha 18O HCO3-/H2O(l)                            1   -2.2204e-12             0
 Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
 Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1    -1.547e-09             0
+Alpha 18O CO3-2/H2O(l)                            1   -1.6176e-09             0
 Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
 Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
-Alpha 13C CH4(aq)/CO2(aq)                         1    1.0214e-11             0
-Alpha 14C CH4(aq)/CO2(aq)                         1             0             0
+Alpha 13C CH4(aq)/CO2(aq)                         1    3.9968e-12             0
+Alpha 14C CH4(aq)/CO2(aq)                         1   -1.1102e-13             0
 Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
 Alpha 13C Calcite/CO2(aq)                    1.0107        10.641        10.641
-Alpha 14C Calcite/CO2(aq)                    1.0215        21.269        21.282
+Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 
 -----------------------------Solution composition------------------------------
 
@@ -24637,43 +24572,43 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.269        21.282
 
 	C                 5.840e-03   5.823e-03
 	Ca                2.451e-03   2.444e-03
-	[13C]             6.526e-05   6.507e-05
-	[14C]             4.480e-18   4.467e-18
+	[13C]             6.520e-05   6.501e-05
+	[14C]             4.436e-18   4.423e-18
 	[18O]             1.109e-01   1.106e-01
 
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.989      Charge balance
-                                       pe  =  -2.274      Adjusted to redox equilibrium
+                                       pe  =  -2.344      Adjusted to redox equilibrium
                         Activity of water  =   0.998
                  Ionic strength (mol/kgw)  =   7.138e-03
                        Mass of water (kg)  =   9.971e-01
                  Total alkalinity (eq/kg)  =   4.902e-03
                        Total CO2 (mol/kg)  =   5.840e-03
-                         Temperature (�C)  =  25.00
-                  Electrical balance (eq)  =   3.457e-13
+                         Temperature (°C)  =  25.00
+                  Electrical balance (eq)  =   3.424e-13
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
-                               Iterations  = 145 (246 overall)
+                               Iterations  = 118 (219 overall)
                                   Total H  = 1.110126e+02
                                   Total O  = 5.540996e+01
 
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm�/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
    H3O+            1.111e-07   1.027e-07    -6.954    -6.989    -0.034      0.00
    OH-             1.063e-07   9.713e-08    -6.973    -7.013    -0.039     (0)  
    H2O             5.556e+01   9.980e-01     1.745    -0.001     0.000     18.07
-C(-4)         4.831e-17
-   CH4             4.831e-17   4.838e-17   -16.316   -16.315     0.001     (0)  
+C(-4)         1.741e-16
+   CH4             1.741e-16   1.743e-16   -15.759   -15.759     0.001     (0)  
 C(4)          5.840e-03
    HCO3-           4.703e-03   4.303e-03    -2.328    -2.366    -0.039     (0)  
    CO2             9.958e-04   9.974e-04    -3.002    -3.001     0.001     (0)  
    CaHCO3+         9.932e-05   9.111e-05    -4.003    -4.040    -0.037     (0)  
+   HCO2[18O]-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
    HCO[18O]O-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
    HC[18O]O2-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
-   HCO2[18O]-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
    CaCO3           5.460e-06   5.469e-06    -5.263    -5.262     0.001     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CO3-2           2.801e-06   1.962e-06    -5.553    -5.707    -0.155     (0)  
@@ -24681,97 +24616,97 @@ C(4)          5.840e-03
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-   HC[18O]2O-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HCO[18O]2-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
+   HC[18O]2O-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    CO2[18O]-2      1.677e-08   1.175e-08    -7.776    -7.930    -0.155     (0)  
 Ca            2.451e-03
    Ca+2            2.345e-03   1.659e-03    -2.630    -2.780    -0.150     (0)  
    CaHCO3+         9.932e-05   9.111e-05    -4.003    -4.040    -0.037     (0)  
    CaCO3           5.460e-06   5.469e-06    -5.263    -5.262     0.001     (0)  
-   CaH[13C]O3+     1.112e-06   1.020e-06    -5.954    -5.992    -0.037     (0)  
+   CaH[13C]O3+     1.111e-06   1.019e-06    -5.954    -5.992    -0.037     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   Ca[13C]O3       6.103e-08   6.113e-08    -7.214    -7.214     0.001     (0)  
+   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   Ca[13C]O3       6.097e-08   6.107e-08    -7.215    -7.214     0.001     (0)  
    CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-H(0)          5.294e-13
-   H2              2.647e-13   2.651e-13   -12.577   -12.577     0.001     (0)  
+H(0)          7.294e-13
+   H2              3.647e-13   3.653e-13   -12.438   -12.437     0.001     (0)  
 O(0)          0.000e+00
-   O2              0.000e+00   0.000e+00   -67.229   -67.229     0.001     (0)  
-   O[18O]          0.000e+00   0.000e+00   -69.628   -69.628     0.001     (0)  
-[13C](-4)     5.360e-19
-   [13C]H4         5.360e-19   5.369e-19   -18.271   -18.270     0.001     (0)  
-[13C](4)      6.526e-05
-   H[13C]O3-       5.264e-05   4.816e-05    -4.279    -4.317    -0.039     (0)  
-   [13C]O2         1.105e-05   1.107e-05    -4.957    -4.956     0.001     (0)  
-   CaH[13C]O3+     1.112e-06   1.020e-06    -5.954    -5.992    -0.037     (0)  
-   H[13C]O[18O]O-   1.050e-07   9.609e-08    -6.979    -7.017    -0.039     (0)  
-   H[13C][18O]O2-   1.050e-07   9.609e-08    -6.979    -7.017    -0.039     (0)  
-   H[13C]O2[18O]-   1.050e-07   9.609e-08    -6.979    -7.017    -0.039     (0)  
-   Ca[13C]O3       6.103e-08   6.113e-08    -7.214    -7.214     0.001     (0)  
-   [13C]O[18O]     4.595e-08   4.602e-08    -7.338    -7.337     0.001     (0)  
-   [13C]O3-2       3.131e-08   2.193e-08    -7.504    -7.659    -0.155     (0)  
-   CaH[13C]O2[18O]+   2.218e-09   2.035e-09    -8.654    -8.692    -0.037     (0)  
-   CaH[13C]O[18O]O+   2.218e-09   2.035e-09    -8.654    -8.692    -0.037     (0)  
-   CaH[13C][18O]O2+   2.218e-09   2.035e-09    -8.654    -8.692    -0.037     (0)  
-   Ca[13C]O2[18O]   3.653e-10   3.659e-10    -9.437    -9.437     0.001     (0)  
-   H[13C][18O]O[18O]-   2.096e-10   1.917e-10    -9.679    -9.717    -0.039     (0)  
-   H[13C]O[18O]2-   2.096e-10   1.917e-10    -9.679    -9.717    -0.039     (0)  
-   H[13C][18O]2O-   2.096e-10   1.917e-10    -9.679    -9.717    -0.039     (0)  
-   [13C]O2[18O]-2   1.874e-10   1.313e-10    -9.727    -9.882    -0.155     (0)  
-[14C](-4)     3.653e-32
-   [14C]H4         3.653e-32   3.659e-32   -31.437   -31.437     0.001     (0)  
-[14C](4)      4.480e-18
-   H[14C]O3-       3.619e-18   3.311e-18   -17.441   -17.480    -0.039     (0)  
-   [14C]O2         7.531e-19   7.543e-19   -18.123   -18.122     0.001     (0)  
-   CaH[14C]O3+     7.643e-20   7.011e-20   -19.117   -19.154    -0.037     (0)  
-   H[14C][18O]O2-   7.221e-21   6.606e-21   -20.141   -20.180    -0.039     (0)  
-   H[14C]O2[18O]-   7.221e-21   6.606e-21   -20.141   -20.180    -0.039     (0)  
-   H[14C]O[18O]O-   7.221e-21   6.606e-21   -20.141   -20.180    -0.039     (0)  
-   Ca[14C]O3       4.190e-21   4.197e-21   -20.378   -20.377     0.001     (0)  
-   [14C]O[18O]     3.132e-21   3.137e-21   -20.504   -20.504     0.001     (0)  
-   [14C]O3-2       2.149e-21   1.506e-21   -20.668   -20.822    -0.155     (0)  
-   CaH[14C]O[18O]O+   1.525e-22   1.399e-22   -21.817   -21.854    -0.037     (0)  
-   CaH[14C]O2[18O]+   1.525e-22   1.399e-22   -21.817   -21.854    -0.037     (0)  
-   CaH[14C][18O]O2+   1.525e-22   1.399e-22   -21.817   -21.854    -0.037     (0)  
-   Ca[14C]O2[18O]   2.508e-23   2.512e-23   -22.601   -22.600     0.001     (0)  
-   H[14C][18O]2O-   1.441e-23   1.318e-23   -22.841   -22.880    -0.039     (0)  
-   H[14C]O[18O]2-   1.441e-23   1.318e-23   -22.841   -22.880    -0.039     (0)  
-   H[14C][18O]O[18O]-   1.441e-23   1.318e-23   -22.841   -22.880    -0.039     (0)  
-   [14C]O2[18O]-2   1.286e-23   9.012e-24   -22.891   -23.045    -0.155     (0)  
+   O2              0.000e+00   0.000e+00   -67.508   -67.507     0.001     (0)  
+   O[18O]          0.000e+00   0.000e+00   -69.907   -69.906     0.001     (0)  
+[13C](-4)     1.929e-18
+   [13C]H4         1.929e-18   1.933e-18   -17.715   -17.714     0.001     (0)  
+[13C](4)      6.520e-05
+   H[13C]O3-       5.259e-05   4.811e-05    -4.279    -4.318    -0.039     (0)  
+   [13C]O2         1.104e-05   1.106e-05    -4.957    -4.956     0.001     (0)  
+   CaH[13C]O3+     1.111e-06   1.019e-06    -5.954    -5.992    -0.037     (0)  
+   H[13C]O2[18O]-   1.049e-07   9.599e-08    -6.979    -7.018    -0.039     (0)  
+   H[13C]O[18O]O-   1.049e-07   9.599e-08    -6.979    -7.018    -0.039     (0)  
+   H[13C][18O]O2-   1.049e-07   9.599e-08    -6.979    -7.018    -0.039     (0)  
+   Ca[13C]O3       6.097e-08   6.107e-08    -7.215    -7.214     0.001     (0)  
+   [13C]O[18O]     4.590e-08   4.597e-08    -7.338    -7.337     0.001     (0)  
+   [13C]O3-2       3.127e-08   2.191e-08    -7.505    -7.659    -0.155     (0)  
+   CaH[13C]O2[18O]+   2.216e-09   2.033e-09    -8.654    -8.692    -0.037     (0)  
+   CaH[13C]O[18O]O+   2.216e-09   2.033e-09    -8.654    -8.692    -0.037     (0)  
+   CaH[13C][18O]O2+   2.216e-09   2.033e-09    -8.654    -8.692    -0.037     (0)  
+   Ca[13C]O2[18O]   3.649e-10   3.655e-10    -9.438    -9.437     0.001     (0)  
+   H[13C]O[18O]2-   2.093e-10   1.915e-10    -9.679    -9.718    -0.039     (0)  
+   H[13C][18O]2O-   2.093e-10   1.915e-10    -9.679    -9.718    -0.039     (0)  
+   H[13C][18O]O[18O]-   2.093e-10   1.915e-10    -9.679    -9.718    -0.039     (0)  
+   [13C]O2[18O]-2   1.872e-10   1.311e-10    -9.728    -9.882    -0.155     (0)  
+[14C](-4)     1.303e-31
+   [14C]H4         1.303e-31   1.305e-31   -30.885   -30.884     0.001     (0)  
+[14C](4)      4.436e-18
+   H[14C]O3-       3.583e-18   3.278e-18   -17.446   -17.484    -0.039     (0)  
+   [14C]O2         7.456e-19   7.468e-19   -18.127   -18.127     0.001     (0)  
+   CaH[14C]O3+     7.567e-20   6.941e-20   -19.121   -19.159    -0.037     (0)  
+   H[14C]O2[18O]-   7.149e-21   6.541e-21   -20.146   -20.184    -0.039     (0)  
+   H[14C]O[18O]O-   7.149e-21   6.541e-21   -20.146   -20.184    -0.039     (0)  
+   H[14C][18O]O2-   7.149e-21   6.541e-21   -20.146   -20.184    -0.039     (0)  
+   Ca[14C]O3       4.148e-21   4.155e-21   -20.382   -20.381     0.001     (0)  
+   [14C]O[18O]     3.100e-21   3.106e-21   -20.509   -20.508     0.001     (0)  
+   [14C]O3-2       2.128e-21   1.491e-21   -20.672   -20.827    -0.155     (0)  
+   CaH[14C]O2[18O]+   1.510e-22   1.385e-22   -21.821   -21.859    -0.037     (0)  
+   CaH[14C]O[18O]O+   1.510e-22   1.385e-22   -21.821   -21.859    -0.037     (0)  
+   CaH[14C][18O]O2+   1.510e-22   1.385e-22   -21.821   -21.859    -0.037     (0)  
+   Ca[14C]O2[18O]   2.483e-23   2.487e-23   -22.605   -22.604     0.001     (0)  
+   H[14C]O[18O]2-   1.426e-23   1.305e-23   -22.846   -22.884    -0.039     (0)  
+   H[14C][18O]2O-   1.426e-23   1.305e-23   -22.846   -22.884    -0.039     (0)  
+   H[14C][18O]O[18O]-   1.426e-23   1.305e-23   -22.846   -22.884    -0.039     (0)  
+   [14C]O2[18O]-2   1.274e-23   8.923e-24   -22.895   -23.049    -0.155     (0)  
 [18O](-2)     1.109e-01
    H2[18O]         1.108e-01   1.991e-03    -0.955    -2.701    -1.746     (0)  
-   HCO[18O]O-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
    HCO2[18O]-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
+   HCO[18O]O-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
    HC[18O]O2-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
 [18O](0)      0.000e+00
-   O[18O]          0.000e+00   0.000e+00   -69.628   -69.628     0.001     (0)  
-   [18O]2          0.000e+00   0.000e+00   -72.629   -72.629     0.001     (0)  
+   O[18O]          0.000e+00   0.000e+00   -69.907   -69.906     0.001     (0)  
+   [18O]2          0.000e+00   0.000e+00   -72.908   -72.907     0.001     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
   [13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
-  [13C]H4(g)      -15.41    -18.27   -2.86  [13C]H4
+  [13C]H4(g)      -14.85    -17.71   -2.86  [13C]H4
   [13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
   [13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
-  [14C][18O]2(g)  -22.02    -23.52   -1.50  [14C][18O]2
-  [14C]H4(g)      -28.58    -31.44   -2.86  [14C]H4
-  [14C]O2(g)      -16.65    -18.12   -1.47  [14C]O2
-  [14C]O[18O](g)  -19.04    -20.82   -1.79  [14C]O[18O]
-  [18O]2(g)       -70.34    -72.63   -2.29  [18O]2
+  [14C][18O]2(g)  -22.02    -23.53   -1.50  [14C][18O]2
+  [14C]H4(g)      -28.02    -30.88   -2.86  [14C]H4
+  [14C]O2(g)      -16.66    -18.13   -1.47  [14C]O2
+  [14C]O[18O](g)  -19.04    -20.83   -1.79  [14C]O[18O]
+  [18O]2(g)       -70.62    -72.91   -2.29  [18O]2
   C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
   Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
   Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
   Ca[13C]O3(s)     -1.96      6.24    8.20  Ca[13C]O3
   Ca[13C]O[18O]2(s)  -6.86      0.84    7.69  Ca[13C]O[18O]2
-  Ca[14C][18O]3(s) -23.18    -15.03    8.15  Ca[14C][18O]3
+  Ca[14C][18O]3(s) -23.19    -15.03    8.15  Ca[14C][18O]3
   Ca[14C]O2[18O](s) -17.33     -9.63    7.70  Ca[14C]O2[18O]
   Ca[14C]O3(s)    -15.12     -6.93    8.19  Ca[14C]O3
   Ca[14C]O[18O]2(s) -20.02    -12.33    7.69  Ca[14C]O[18O]2
@@ -24779,14 +24714,14 @@ O(0)          0.000e+00
   CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
   CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
   Calcite          -0.01     -8.49   -8.48  CaCO3
-  CH4(g)          -13.46    -16.32   -2.86  CH4
+  CH4(g)          -12.90    -15.76   -2.86  CH4
   CO2(g)           -1.53     -3.00   -1.47  CO2
   CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-  H2(g)            -9.43    -12.58   -3.15  H2
+  H2(g)            -9.29    -12.44   -3.15  H2
   H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
   H2O(g)           -1.51     -0.00    1.51  H2O
-  O2(g)           -64.34    -67.23   -2.89  O2
-  O[18O](g)       -67.04    -69.93   -2.89  O[18O]
+  O2(g)           -64.61    -67.51   -2.89  O2
+  O[18O](g)       -67.31    -70.21   -2.89  O[18O]
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -24859,38 +24794,38 @@ Calcite                                     5.00e-04
                           CaCO[18O]2(s)     6.21e-09     6.21e-09     1.24e-05
                            CaC[18O]3(s)     4.25e-12     4.25e-12     8.50e-09
                            Ca[13C]O3(s)     5.51e-06     5.51e-06     1.10e-02
-                      Ca[13C]O2[18O](s)     3.39e-08     3.39e-08     6.79e-05
-                      Ca[13C]O[18O]2(s)     6.97e-11     6.97e-11     1.39e-07
-                       Ca[13C][18O]3(s)     4.77e-14     4.77e-14     9.53e-11
-                           Ca[14C]O3(s)     3.50e-19     3.50e-19     6.99e-16
-                      Ca[14C]O2[18O](s)     2.15e-21     2.15e-21     4.31e-18
-                      Ca[14C]O[18O]2(s)     4.47e-26     4.37e-26     8.95e-23
-                       Ca[14C][18O]3(s)     1.01e-27     1.02e-29     2.02e-24
+                      Ca[13C]O2[18O](s)     3.39e-08     3.39e-08     6.78e-05
+                      Ca[13C]O[18O]2(s)     6.96e-11     6.96e-11     1.39e-07
+                       Ca[13C][18O]3(s)     4.76e-14     4.76e-14     9.52e-11
+                           Ca[14C]O3(s)     3.46e-19     3.46e-19     6.93e-16
+                      Ca[14C]O2[18O](s)     2.13e-21     2.13e-21     4.26e-18
+                      Ca[14C]O[18O]2(s)     4.38e-24     4.38e-24     8.75e-21
+                       Ca[14C][18O]3(s)     2.99e-27     1.99e-27     5.99e-24
 
 --------------------------------Isotope Ratios---------------------------------
 
             Isotope Ratio	       Ratio	    Input Units
 
-     R(18O)              	 1.99521e-03	        -4.9842  permil    
-     R(13C)              	 1.11750e-02	       -0.46193  permil    
-     R(14C)              	 7.06803e-16	       0.060108  pmc       
-     R(18O) H2O(l)       	 1.99520e-03	        -4.9857  permil    
+     R(18O)              	 1.99521e-03	        -4.9839  permil    
+     R(13C)              	 1.11645e-02	        -1.4007  permil    
+     R(14C)              	 6.99770e-16	        0.05951  pmc       
+     R(18O) H2O(l)       	 1.99520e-03	        -4.9854  permil    
      R(18O) OH-          	 1.92124e-03	        -41.873  permil    
-     R(18O) H3O+         	 2.04134e-03	         18.022  permil    
-     R(13C) CO2(aq)      	 1.10951e-02	        -7.6152  permil    
-     R(14C) CO2(aq)      	 6.96715e-16	        0.05925  pmc       
-     R(18O) CO2(aq)      	 2.07917e-03	         36.888  permil    
-     R(18O) HCO3-        	 1.99520e-03	        -4.9857  permil    
-     R(13C) HCO3-        	 1.11916e-02	         1.0184  permil    
-     R(14C) HCO3-        	 7.08891e-16	       0.060286  pmc       
-     R(18O) CO3-2        	 1.99520e-03	        -4.9857  permil    
-     R(13C) CO3-2        	 1.11755e-02	       -0.41812  permil    
-     R(14C) CO3-2        	 7.06858e-16	       0.060113  pmc       
-     R(13C) CH4(aq)      	 1.10951e-02	        -7.6152  permil    
-     R(14C) CH4(aq)      	 6.96715e-16	        0.05925  pmc       
-     R(18O) Calcite      	 2.05264e-03	         23.661  permil    
-     R(13C) Calcite      	 1.12138e-02	         3.0011  permil    
-     R(14C) Calcite      	 7.11693e-16	       0.060524  pmc       
+     R(18O) H3O+         	 2.04134e-03	         18.023  permil    
+     R(13C) CO2(aq)      	 1.10846e-02	        -8.5472  permil    
+     R(14C) CO2(aq)      	 6.89782e-16	       0.058661  pmc       
+     R(18O) CO2(aq)      	 2.07917e-03	         36.889  permil    
+     R(18O) HCO3-        	 1.99520e-03	        -4.9854  permil    
+     R(13C) HCO3-        	 1.11811e-02	       0.078305  permil    
+     R(14C) HCO3-        	 7.01837e-16	       0.059686  pmc       
+     R(18O) CO3-2        	 1.99520e-03	        -4.9854  permil    
+     R(13C) CO3-2        	 1.11650e-02	        -1.3569  permil    
+     R(14C) CO3-2        	 6.99824e-16	       0.059515  pmc       
+     R(13C) CH4(aq)      	 1.10846e-02	        -8.5472  permil    
+     R(14C) CH4(aq)      	 6.89782e-16	       0.058661  pmc       
+     R(18O) Calcite      	 2.05265e-03	         23.661  permil    
+     R(13C) Calcite      	 1.12032e-02	         2.0591  permil    
+     R(14C) Calcite      	 7.04620e-16	       0.059922  pmc       
 
 --------------------------------Isotope Alphas---------------------------------
 
@@ -24901,17 +24836,17 @@ Calcite                                     5.00e-04
 Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
 Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
 Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1   -7.2164e-12             0
+Alpha 18O HCO3-/H2O(l)                            1   -4.1078e-12             0
 Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
 Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1   -1.6013e-09             0
+Alpha 18O CO3-2/H2O(l)                            1   -1.5629e-09             0
 Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
 Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
-Alpha 13C CH4(aq)/CO2(aq)                         1    1.1324e-11             0
-Alpha 14C CH4(aq)/CO2(aq)                         1    -4.996e-12             0
+Alpha 13C CH4(aq)/CO2(aq)                         1    2.6645e-12             0
+Alpha 14C CH4(aq)/CO2(aq)                         1    7.1054e-12             0
 Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
 Alpha 13C Calcite/CO2(aq)                    1.0107        10.641        10.641
-Alpha 14C Calcite/CO2(aq)                    1.0215        21.269        21.282
+Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 
 -----------------------------Solution composition------------------------------
 
@@ -24919,156 +24854,156 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.269        21.282
 
 	C                 5.840e-03   5.823e-03
 	Ca                2.451e-03   2.444e-03
-	[13C]             6.526e-05   6.507e-05
-	[14C]             4.128e-18   4.115e-18
+	[13C]             6.520e-05   6.501e-05
+	[14C]             4.087e-18   4.075e-18
 	[18O]             1.109e-01   1.106e-01
 
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.989      Charge balance
-                                       pe  =  -2.264      Adjusted to redox equilibrium
+                                       pe  =  -2.363      Adjusted to redox equilibrium
                         Activity of water  =   0.998
                  Ionic strength (mol/kgw)  =   7.138e-03
                        Mass of water (kg)  =   9.971e-01
                  Total alkalinity (eq/kg)  =   4.902e-03
                        Total CO2 (mol/kg)  =   5.840e-03
-                         Temperature (�C)  =  25.00
-                  Electrical balance (eq)  =   3.457e-13
+                         Temperature (°C)  =  25.00
+                  Electrical balance (eq)  =   3.424e-13
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
-                               Iterations  =  49 (150 overall)
+                               Iterations  =  99 (200 overall)
                                   Total H  = 1.110126e+02
                                   Total O  = 5.540996e+01
 
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm�/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
    H3O+            1.111e-07   1.027e-07    -6.954    -6.989    -0.034      0.00
    OH-             1.063e-07   9.713e-08    -6.973    -7.013    -0.039     (0)  
    H2O             5.556e+01   9.980e-01     1.745    -0.001     0.000     18.07
-C(-4)         3.959e-17
-   CH4             3.959e-17   3.966e-17   -16.402   -16.402     0.001     (0)  
+C(-4)         2.476e-16
+   CH4             2.476e-16   2.480e-16   -15.606   -15.606     0.001     (0)  
 C(4)          5.840e-03
    HCO3-           4.703e-03   4.303e-03    -2.328    -2.366    -0.039     (0)  
    CO2             9.958e-04   9.974e-04    -3.002    -3.001     0.001     (0)  
    CaHCO3+         9.932e-05   9.111e-05    -4.003    -4.040    -0.037     (0)  
-   HC[18O]O2-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
    HCO2[18O]-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
    HCO[18O]O-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
+   HC[18O]O2-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
    CaCO3           5.460e-06   5.469e-06    -5.263    -5.262     0.001     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CO3-2           2.801e-06   1.962e-06    -5.553    -5.707    -0.155     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-   HC[18O]2O-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HCO[18O]2-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
+   HC[18O]2O-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    CO2[18O]-2      1.677e-08   1.175e-08    -7.776    -7.930    -0.155     (0)  
 Ca            2.451e-03
    Ca+2            2.345e-03   1.659e-03    -2.630    -2.780    -0.150     (0)  
    CaHCO3+         9.932e-05   9.111e-05    -4.003    -4.040    -0.037     (0)  
    CaCO3           5.460e-06   5.469e-06    -5.263    -5.262     0.001     (0)  
-   CaH[13C]O3+     1.112e-06   1.020e-06    -5.954    -5.992    -0.037     (0)  
+   CaH[13C]O3+     1.111e-06   1.019e-06    -5.954    -5.992    -0.037     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   Ca[13C]O3       6.102e-08   6.112e-08    -7.215    -7.214     0.001     (0)  
+   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   Ca[13C]O3       6.097e-08   6.107e-08    -7.215    -7.214     0.001     (0)  
    CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-H(0)          5.037e-13
-   H2              2.518e-13   2.523e-13   -12.599   -12.598     0.001     (0)  
+H(0)          7.965e-13
+   H2              3.982e-13   3.989e-13   -12.400   -12.399     0.001     (0)  
 O(0)          0.000e+00
-   O2              0.000e+00   0.000e+00   -67.186   -67.185     0.001     (0)  
-   O[18O]          0.000e+00   0.000e+00   -69.585   -69.584     0.001     (0)  
-[13C](-4)     4.393e-19
-   [13C]H4         4.393e-19   4.400e-19   -18.357   -18.357     0.001     (0)  
-[13C](4)      6.526e-05
-   H[13C]O3-       5.264e-05   4.816e-05    -4.279    -4.317    -0.039     (0)  
-   [13C]O2         1.105e-05   1.107e-05    -4.957    -4.956     0.001     (0)  
-   CaH[13C]O3+     1.112e-06   1.020e-06    -5.954    -5.992    -0.037     (0)  
-   H[13C][18O]O2-   1.050e-07   9.608e-08    -6.979    -7.017    -0.039     (0)  
-   H[13C]O2[18O]-   1.050e-07   9.608e-08    -6.979    -7.017    -0.039     (0)  
-   H[13C]O[18O]O-   1.050e-07   9.608e-08    -6.979    -7.017    -0.039     (0)  
-   Ca[13C]O3       6.102e-08   6.112e-08    -7.215    -7.214     0.001     (0)  
-   [13C]O[18O]     4.594e-08   4.602e-08    -7.338    -7.337     0.001     (0)  
-   [13C]O3-2       3.130e-08   2.193e-08    -7.504    -7.659    -0.155     (0)  
-   CaH[13C]O[18O]O+   2.218e-09   2.034e-09    -8.654    -8.692    -0.037     (0)  
-   CaH[13C][18O]O2+   2.218e-09   2.034e-09    -8.654    -8.692    -0.037     (0)  
-   CaH[13C]O2[18O]+   2.218e-09   2.034e-09    -8.654    -8.692    -0.037     (0)  
-   Ca[13C]O2[18O]   3.653e-10   3.659e-10    -9.437    -9.437     0.001     (0)  
-   H[13C][18O]O[18O]-   2.095e-10   1.917e-10    -9.679    -9.717    -0.039     (0)  
-   H[13C]O[18O]2-   2.095e-10   1.917e-10    -9.679    -9.717    -0.039     (0)  
-   H[13C][18O]2O-   2.095e-10   1.917e-10    -9.679    -9.717    -0.039     (0)  
-   [13C]O2[18O]-2   1.874e-10   1.313e-10    -9.727    -9.882    -0.155     (0)  
-[14C](-4)     2.758e-32
-   [14C]H4         2.758e-32   2.763e-32   -31.559   -31.559     0.001     (0)  
-[14C](4)      4.128e-18
-   H[14C]O3-       3.334e-18   3.050e-18   -17.477   -17.516    -0.039     (0)  
-   [14C]O2         6.938e-19   6.949e-19   -18.159   -18.158     0.001     (0)  
-   CaH[14C]O3+     7.041e-20   6.459e-20   -19.152   -19.190    -0.037     (0)  
-   H[14C][18O]O2-   6.652e-21   6.086e-21   -20.177   -20.216    -0.039     (0)  
-   H[14C]O2[18O]-   6.652e-21   6.086e-21   -20.177   -20.216    -0.039     (0)  
-   H[14C]O[18O]O-   6.652e-21   6.086e-21   -20.177   -20.216    -0.039     (0)  
-   Ca[14C]O3       3.860e-21   3.866e-21   -20.413   -20.413     0.001     (0)  
-   [14C]O[18O]     2.885e-21   2.890e-21   -20.540   -20.539     0.001     (0)  
-   [14C]O3-2       1.980e-21   1.387e-21   -20.703   -20.858    -0.155     (0)  
-   CaH[14C]O[18O]O+   1.405e-22   1.289e-22   -21.852   -21.890    -0.037     (0)  
-   CaH[14C]O2[18O]+   1.405e-22   1.289e-22   -21.852   -21.890    -0.037     (0)  
-   CaH[14C][18O]O2+   1.405e-22   1.289e-22   -21.852   -21.890    -0.037     (0)  
-   Ca[14C]O2[18O]   2.310e-23   2.314e-23   -22.636   -22.636     0.001     (0)  
-   H[14C]O[18O]2-   1.327e-23   1.214e-23   -22.877   -22.916    -0.039     (0)  
-   H[14C][18O]O[18O]-   1.327e-23   1.214e-23   -22.877   -22.916    -0.039     (0)  
-   H[14C][18O]2O-   1.327e-23   1.214e-23   -22.877   -22.916    -0.039     (0)  
-   [14C]O2[18O]-2   1.185e-23   8.302e-24   -22.926   -23.081    -0.155     (0)  
+   O2              0.000e+00   0.000e+00   -67.584   -67.583     0.001     (0)  
+   O[18O]          0.000e+00   0.000e+00   -69.983   -69.982     0.001     (0)  
+[13C](-4)     2.744e-18
+   [13C]H4         2.744e-18   2.749e-18   -17.562   -17.561     0.001     (0)  
+[13C](4)      6.520e-05
+   H[13C]O3-       5.259e-05   4.811e-05    -4.279    -4.318    -0.039     (0)  
+   [13C]O2         1.104e-05   1.106e-05    -4.957    -4.956     0.001     (0)  
+   CaH[13C]O3+     1.111e-06   1.019e-06    -5.954    -5.992    -0.037     (0)  
+   H[13C]O2[18O]-   1.049e-07   9.599e-08    -6.979    -7.018    -0.039     (0)  
+   H[13C]O[18O]O-   1.049e-07   9.599e-08    -6.979    -7.018    -0.039     (0)  
+   H[13C][18O]O2-   1.049e-07   9.599e-08    -6.979    -7.018    -0.039     (0)  
+   Ca[13C]O3       6.097e-08   6.107e-08    -7.215    -7.214     0.001     (0)  
+   [13C]O[18O]     4.590e-08   4.597e-08    -7.338    -7.337     0.001     (0)  
+   [13C]O3-2       3.127e-08   2.191e-08    -7.505    -7.659    -0.155     (0)  
+   CaH[13C]O2[18O]+   2.216e-09   2.033e-09    -8.654    -8.692    -0.037     (0)  
+   CaH[13C]O[18O]O+   2.216e-09   2.033e-09    -8.654    -8.692    -0.037     (0)  
+   CaH[13C][18O]O2+   2.216e-09   2.033e-09    -8.654    -8.692    -0.037     (0)  
+   Ca[13C]O2[18O]   3.649e-10   3.655e-10    -9.438    -9.437     0.001     (0)  
+   H[13C]O[18O]2-   2.093e-10   1.915e-10    -9.679    -9.718    -0.039     (0)  
+   H[13C][18O]2O-   2.093e-10   1.915e-10    -9.679    -9.718    -0.039     (0)  
+   H[13C][18O]O[18O]-   2.093e-10   1.915e-10    -9.679    -9.718    -0.039     (0)  
+   [13C]O2[18O]-2   1.872e-10   1.311e-10    -9.728    -9.882    -0.155     (0)  
+[14C](-4)     1.708e-31
+   [14C]H4         1.708e-31   1.710e-31   -30.768   -30.767     0.001     (0)  
+[14C](4)      4.087e-18
+   H[14C]O3-       3.301e-18   3.020e-18   -17.481   -17.520    -0.039     (0)  
+   [14C]O2         6.869e-19   6.880e-19   -18.163   -18.162     0.001     (0)  
+   CaH[14C]O3+     6.971e-20   6.394e-20   -19.157   -19.194    -0.037     (0)  
+   H[14C]O2[18O]-   6.586e-21   6.026e-21   -20.181   -20.220    -0.039     (0)  
+   H[14C]O[18O]O-   6.586e-21   6.026e-21   -20.181   -20.220    -0.039     (0)  
+   H[14C][18O]O2-   6.586e-21   6.026e-21   -20.181   -20.220    -0.039     (0)  
+   Ca[14C]O3       3.821e-21   3.828e-21   -20.418   -20.417     0.001     (0)  
+   [14C]O[18O]     2.856e-21   2.861e-21   -20.544   -20.543     0.001     (0)  
+   [14C]O3-2       1.960e-21   1.373e-21   -20.708   -20.862    -0.155     (0)  
+   CaH[14C]O2[18O]+   1.391e-22   1.276e-22   -21.857   -21.894    -0.037     (0)  
+   CaH[14C]O[18O]O+   1.391e-22   1.276e-22   -21.857   -21.894    -0.037     (0)  
+   CaH[14C][18O]O2+   1.391e-22   1.276e-22   -21.857   -21.894    -0.037     (0)  
+   Ca[14C]O2[18O]   2.287e-23   2.291e-23   -22.641   -22.640     0.001     (0)  
+   H[14C]O[18O]2-   1.314e-23   1.202e-23   -22.881   -22.920    -0.039     (0)  
+   H[14C][18O]2O-   1.314e-23   1.202e-23   -22.881   -22.920    -0.039     (0)  
+   H[14C][18O]O[18O]-   1.314e-23   1.202e-23   -22.881   -22.920    -0.039     (0)  
+   [14C]O2[18O]-2   1.173e-23   8.220e-24   -22.931   -23.085    -0.155     (0)  
 [18O](-2)     1.109e-01
    H2[18O]         1.108e-01   1.991e-03    -0.955    -2.701    -1.746     (0)  
-   HCO[18O]O-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
    HCO2[18O]-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
+   HCO[18O]O-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
    HC[18O]O2-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
 [18O](0)      0.000e+00
-   O[18O]          0.000e+00   0.000e+00   -69.585   -69.584     0.001     (0)  
-   [18O]2          0.000e+00   0.000e+00   -72.586   -72.585     0.001     (0)  
+   O[18O]          0.000e+00   0.000e+00   -69.983   -69.982     0.001     (0)  
+   [18O]2          0.000e+00   0.000e+00   -72.984   -72.984     0.001     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
   [13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
-  [13C]H4(g)      -15.50    -18.36   -2.86  [13C]H4
+  [13C]H4(g)      -14.70    -17.56   -2.86  [13C]H4
   [13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
   [13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
-  [14C][18O]2(g)  -22.05    -23.56   -1.50  [14C][18O]2
-  [14C]H4(g)      -28.70    -31.56   -2.86  [14C]H4
+  [14C][18O]2(g)  -22.06    -23.56   -1.50  [14C][18O]2
+  [14C]H4(g)      -27.91    -30.77   -2.86  [14C]H4
   [14C]O2(g)      -16.69    -18.16   -1.47  [14C]O2
-  [14C]O[18O](g)  -19.07    -20.86   -1.79  [14C]O[18O]
-  [18O]2(g)       -70.30    -72.59   -2.29  [18O]2
+  [14C]O[18O](g)  -19.08    -20.86   -1.79  [14C]O[18O]
+  [18O]2(g)       -70.69    -72.98   -2.29  [18O]2
   C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
   Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
   Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
   Ca[13C]O3(s)     -1.96      6.24    8.20  Ca[13C]O3
   Ca[13C]O[18O]2(s)  -6.86      0.84    7.69  Ca[13C]O[18O]2
-  Ca[14C][18O]3(s) -23.22    -15.06    8.15  Ca[14C][18O]3
-  Ca[14C]O2[18O](s) -17.37     -9.66    7.70  Ca[14C]O2[18O]
-  Ca[14C]O3(s)    -15.16     -6.96    8.19  Ca[14C]O3
-  Ca[14C]O[18O]2(s) -20.05    -12.36    7.69  Ca[14C]O[18O]2
+  Ca[14C][18O]3(s) -23.22    -15.07    8.15  Ca[14C][18O]3
+  Ca[14C]O2[18O](s) -17.37     -9.67    7.70  Ca[14C]O2[18O]
+  Ca[14C]O3(s)    -15.16     -6.97    8.19  Ca[14C]O3
+  Ca[14C]O[18O]2(s) -20.06    -12.37    7.69  Ca[14C]O[18O]2
   CaC[18O]3(s)     -8.07      0.09    8.16  CaC[18O]3
   CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
   CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
   Calcite          -0.01     -8.49   -8.48  CaCO3
-  CH4(g)          -13.54    -16.40   -2.86  CH4
+  CH4(g)          -12.75    -15.61   -2.86  CH4
   CO2(g)           -1.53     -3.00   -1.47  CO2
   CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-  H2(g)            -9.45    -12.60   -3.15  H2
+  H2(g)            -9.25    -12.40   -3.15  H2
   H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
   H2O(g)           -1.51     -0.00    1.51  H2O
-  O2(g)           -64.29    -67.19   -2.89  O2
-  O[18O](g)       -66.99    -69.89   -2.89  O[18O]
+  O2(g)           -64.69    -67.58   -2.89  O2
+  O[18O](g)       -67.39    -70.28   -2.89  O[18O]
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -25135,38 +25070,38 @@ Calcite                                     5.00e-04
                           CaCO[18O]2(s)     6.21e-09     6.21e-09     1.24e-05
                            CaC[18O]3(s)     4.25e-12     4.25e-12     8.50e-09
                            Ca[13C]O3(s)     5.51e-06     5.51e-06     1.10e-02
-                      Ca[13C]O2[18O](s)     3.39e-08     3.39e-08     6.79e-05
-                      Ca[13C]O[18O]2(s)     6.97e-11     6.97e-11     1.39e-07
-                       Ca[13C][18O]3(s)     4.77e-14     4.77e-14     9.53e-11
-                           Ca[14C]O3(s)     3.22e-19     3.22e-19     6.44e-16
-                      Ca[14C]O2[18O](s)     1.98e-21     1.98e-21     3.97e-18
-                      Ca[14C]O[18O]2(s)     4.07e-24     4.07e-24     8.15e-21
-                       Ca[14C][18O]3(s)     1.01e-27     1.01e-29     2.02e-24
+                      Ca[13C]O2[18O](s)     3.39e-08     3.39e-08     6.78e-05
+                      Ca[13C]O[18O]2(s)     6.96e-11     6.96e-11     1.39e-07
+                       Ca[13C][18O]3(s)     4.76e-14     4.76e-14     9.52e-11
+                           Ca[14C]O3(s)     3.19e-19     3.19e-19     6.38e-16
+                      Ca[14C]O2[18O](s)     1.96e-21     1.96e-21     3.93e-18
+                      Ca[14C]O[18O]2(s)     4.03e-24     4.03e-24     8.06e-21
+                       Ca[14C][18O]3(s)     2.76e-27     1.76e-27     5.52e-24
 
 --------------------------------Isotope Ratios---------------------------------
 
             Isotope Ratio	       Ratio	    Input Units
 
-     R(18O)              	 1.99521e-03	        -4.9841  permil    
-     R(13C)              	 1.11742e-02	       -0.53464  permil    
-     R(14C)              	 6.51126e-16	       0.055373  pmc       
-     R(18O) H2O(l)       	 1.99520e-03	        -4.9856  permil    
+     R(18O)              	 1.99521e-03	        -4.9837  permil    
+     R(13C)              	 1.11646e-02	        -1.3997  permil    
+     R(14C)              	 6.44647e-16	       0.054822  pmc       
+     R(18O) H2O(l)       	 1.99520e-03	        -4.9853  permil    
      R(18O) OH-          	 1.92124e-03	        -41.873  permil    
-     R(18O) H3O+         	 2.04134e-03	         18.022  permil    
-     R(13C) CO2(aq)      	 1.10943e-02	        -7.6874  permil    
-     R(14C) CO2(aq)      	 6.41833e-16	       0.054583  pmc       
+     R(18O) H3O+         	 2.04134e-03	         18.023  permil    
+     R(13C) CO2(aq)      	 1.10847e-02	        -8.5462  permil    
+     R(14C) CO2(aq)      	 6.35447e-16	        0.05404  pmc       
      R(18O) CO2(aq)      	 2.07917e-03	         36.889  permil    
-     R(18O) HCO3-        	 1.99520e-03	        -4.9856  permil    
-     R(13C) HCO3-        	 1.11908e-02	        0.94561  permil    
-     R(14C) HCO3-        	 6.53049e-16	       0.055537  pmc       
-     R(18O) CO3-2        	 1.99520e-03	        -4.9856  permil    
-     R(13C) CO3-2        	 1.11747e-02	       -0.49083  permil    
-     R(14C) CO3-2        	 6.51176e-16	       0.055377  pmc       
-     R(13C) CH4(aq)      	 1.10943e-02	        -7.6874  permil    
-     R(14C) CH4(aq)      	 6.41833e-16	       0.054583  pmc       
-     R(18O) Calcite      	 2.05264e-03	         23.661  permil    
-     R(13C) Calcite      	 1.12129e-02	         2.9281  permil    
-     R(14C) Calcite      	 6.55639e-16	       0.055757  pmc       
+     R(18O) HCO3-        	 1.99520e-03	        -4.9853  permil    
+     R(13C) HCO3-        	 1.11811e-02	       0.079307  permil    
+     R(14C) HCO3-        	 6.46551e-16	       0.054984  pmc       
+     R(18O) CO3-2        	 1.99520e-03	        -4.9853  permil    
+     R(13C) CO3-2        	 1.11650e-02	        -1.3559  permil    
+     R(14C) CO3-2        	 6.44697e-16	       0.054826  pmc       
+     R(13C) CH4(aq)      	 1.10847e-02	        -8.5462  permil    
+     R(14C) CH4(aq)      	 6.35447e-16	        0.05404  pmc       
+     R(18O) Calcite      	 2.05265e-03	         23.661  permil    
+     R(13C) Calcite      	 1.12032e-02	         2.0601  permil    
+     R(14C) Calcite      	 6.49115e-16	       0.055202  pmc       
 
 --------------------------------Isotope Alphas---------------------------------
 
@@ -25177,14 +25112,14 @@ Calcite                                     5.00e-04
 Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
 Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
 Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1   -6.6613e-13             0
+Alpha 18O HCO3-/H2O(l)                            1   -1.3323e-12             0
 Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
 Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1   -1.6889e-09             0
+Alpha 18O CO3-2/H2O(l)                            1   -1.7717e-09             0
 Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
 Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
-Alpha 13C CH4(aq)/CO2(aq)                         1    4.2188e-12             0
-Alpha 14C CH4(aq)/CO2(aq)                         1    4.2188e-12             0
+Alpha 13C CH4(aq)/CO2(aq)                         1   -5.9952e-12             0
+Alpha 14C CH4(aq)/CO2(aq)                         1   -4.2188e-12             0
 Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
 Alpha 13C Calcite/CO2(aq)                    1.0107        10.641        10.641
 Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
@@ -25195,36 +25130,36 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 
 	C                 5.840e-03   5.823e-03
 	Ca                2.451e-03   2.444e-03
-	[13C]             6.525e-05   6.506e-05
-	[14C]             3.802e-18   3.791e-18
+	[13C]             6.520e-05   6.501e-05
+	[14C]             3.765e-18   3.754e-18
 	[18O]             1.109e-01   1.106e-01
 
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.989      Charge balance
-                                       pe  =  -2.253      Adjusted to redox equilibrium
+                                       pe  =  -2.357      Adjusted to redox equilibrium
                         Activity of water  =   0.998
                  Ionic strength (mol/kgw)  =   7.138e-03
                        Mass of water (kg)  =   9.971e-01
                  Total alkalinity (eq/kg)  =   4.902e-03
                        Total CO2 (mol/kg)  =   5.840e-03
-                         Temperature (�C)  =  25.00
-                  Electrical balance (eq)  =   3.457e-13
+                         Temperature (°C)  =  25.00
+                  Electrical balance (eq)  =   3.429e-13
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
-                               Iterations  =  39
+                               Iterations  =  64
                                   Total H  = 1.110126e+02
                                   Total O  = 5.540996e+01
 
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm�/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
    H3O+            1.111e-07   1.027e-07    -6.954    -6.989    -0.034      0.00
    OH-             1.063e-07   9.713e-08    -6.973    -7.013    -0.039     (0)  
    H2O             5.556e+01   9.980e-01     1.745    -0.001     0.000     18.07
-C(-4)         3.271e-17
-   CH4             3.271e-17   3.276e-17   -16.485   -16.485     0.001     (0)  
+C(-4)         2.213e-16
+   CH4             2.213e-16   2.217e-16   -15.655   -15.654     0.001     (0)  
 C(4)          5.840e-03
    HCO3-           4.703e-03   4.303e-03    -2.328    -2.366    -0.039     (0)  
    CO2             9.958e-04   9.974e-04    -3.002    -3.001     0.001     (0)  
@@ -25239,112 +25174,112 @@ C(4)          5.840e-03
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-   HC[18O]2O-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HCO[18O]2-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
+   HC[18O]2O-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    CO2[18O]-2      1.677e-08   1.175e-08    -7.776    -7.930    -0.155     (0)  
 Ca            2.451e-03
    Ca+2            2.345e-03   1.659e-03    -2.630    -2.780    -0.150     (0)  
    CaHCO3+         9.932e-05   9.111e-05    -4.003    -4.040    -0.037     (0)  
    CaCO3           5.460e-06   5.469e-06    -5.263    -5.262     0.001     (0)  
-   CaH[13C]O3+     1.111e-06   1.020e-06    -5.954    -5.992    -0.037     (0)  
+   CaH[13C]O3+     1.111e-06   1.019e-06    -5.954    -5.992    -0.037     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   Ca[13C]O3       6.102e-08   6.112e-08    -7.215    -7.214     0.001     (0)  
+   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   Ca[13C]O3       6.097e-08   6.107e-08    -7.215    -7.214     0.001     (0)  
    CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-H(0)          4.802e-13
-   H2              2.401e-13   2.405e-13   -12.620   -12.619     0.001     (0)  
+H(0)          7.745e-13
+   H2              3.872e-13   3.879e-13   -12.412   -12.411     0.001     (0)  
 O(0)          0.000e+00
-   O2              0.000e+00   0.000e+00   -67.145   -67.144     0.001     (0)  
-   O[18O]          0.000e+00   0.000e+00   -69.544   -69.543     0.001     (0)  
-[13C](-4)     3.628e-19
-   [13C]H4         3.628e-19   3.634e-19   -18.440   -18.440     0.001     (0)  
-[13C](4)      6.525e-05
-   H[13C]O3-       5.263e-05   4.815e-05    -4.279    -4.317    -0.039     (0)  
-   [13C]O2         1.105e-05   1.107e-05    -4.957    -4.956     0.001     (0)  
-   CaH[13C]O3+     1.111e-06   1.020e-06    -5.954    -5.992    -0.037     (0)  
-   H[13C]O2[18O]-   1.050e-07   9.608e-08    -6.979    -7.017    -0.039     (0)  
-   H[13C]O[18O]O-   1.050e-07   9.608e-08    -6.979    -7.017    -0.039     (0)  
-   H[13C][18O]O2-   1.050e-07   9.608e-08    -6.979    -7.017    -0.039     (0)  
-   Ca[13C]O3       6.102e-08   6.112e-08    -7.215    -7.214     0.001     (0)  
-   [13C]O[18O]     4.594e-08   4.601e-08    -7.338    -7.337     0.001     (0)  
-   [13C]O3-2       3.130e-08   2.193e-08    -7.504    -7.659    -0.155     (0)  
-   CaH[13C][18O]O2+   2.218e-09   2.034e-09    -8.654    -8.692    -0.037     (0)  
-   CaH[13C]O2[18O]+   2.218e-09   2.034e-09    -8.654    -8.692    -0.037     (0)  
-   CaH[13C]O[18O]O+   2.218e-09   2.034e-09    -8.654    -8.692    -0.037     (0)  
-   Ca[13C]O2[18O]   3.652e-10   3.658e-10    -9.437    -9.437     0.001     (0)  
-   H[13C][18O]O[18O]-   2.095e-10   1.917e-10    -9.679    -9.717    -0.039     (0)  
-   H[13C]O[18O]2-   2.095e-10   1.917e-10    -9.679    -9.717    -0.039     (0)  
-   H[13C][18O]2O-   2.095e-10   1.917e-10    -9.679    -9.717    -0.039     (0)  
-   [13C]O2[18O]-2   1.874e-10   1.313e-10    -9.727    -9.882    -0.155     (0)  
-[14C](-4)     2.099e-32
-   [14C]H4         2.099e-32   2.103e-32   -31.678   -31.677     0.001     (0)  
-[14C](4)      3.802e-18
-   H[14C]O3-       3.072e-18   2.810e-18   -17.513   -17.551    -0.039     (0)  
-   [14C]O2         6.391e-19   6.402e-19   -18.194   -18.194     0.001     (0)  
-   CaH[14C]O3+     6.486e-20   5.950e-20   -19.188   -19.225    -0.037     (0)  
-   H[14C][18O]O2-   6.128e-21   5.607e-21   -20.213   -20.251    -0.039     (0)  
-   H[14C]O2[18O]-   6.128e-21   5.607e-21   -20.213   -20.251    -0.039     (0)  
-   H[14C]O[18O]O-   6.128e-21   5.607e-21   -20.213   -20.251    -0.039     (0)  
-   Ca[14C]O3       3.556e-21   3.562e-21   -20.449   -20.448     0.001     (0)  
-   [14C]O[18O]     2.658e-21   2.662e-21   -20.575   -20.575     0.001     (0)  
-   [14C]O3-2       1.824e-21   1.278e-21   -20.739   -20.894    -0.155     (0)  
-   CaH[14C]O[18O]O+   1.294e-22   1.187e-22   -21.888   -21.926    -0.037     (0)  
-   CaH[14C]O2[18O]+   1.294e-22   1.187e-22   -21.888   -21.926    -0.037     (0)  
-   CaH[14C][18O]O2+   1.294e-22   1.187e-22   -21.888   -21.926    -0.037     (0)  
-   Ca[14C]O2[18O]   2.128e-23   2.132e-23   -22.672   -22.671     0.001     (0)  
-   H[14C][18O]O[18O]-   1.223e-23   1.119e-23   -22.913   -22.951    -0.039     (0)  
-   H[14C][18O]2O-   1.223e-23   1.119e-23   -22.913   -22.951    -0.039     (0)  
-   H[14C]O[18O]2-   1.223e-23   1.119e-23   -22.913   -22.951    -0.039     (0)  
-   [14C]O2[18O]-2   1.092e-23   7.648e-24   -22.962   -23.116    -0.155     (0)  
+   O2              0.000e+00   0.000e+00   -67.560   -67.559     0.001     (0)  
+   O[18O]          0.000e+00   0.000e+00   -69.959   -69.958     0.001     (0)  
+[13C](-4)     2.453e-18
+   [13C]H4         2.453e-18   2.457e-18   -17.610   -17.610     0.001     (0)  
+[13C](4)      6.520e-05
+   H[13C]O3-       5.259e-05   4.811e-05    -4.279    -4.318    -0.039     (0)  
+   [13C]O2         1.104e-05   1.106e-05    -4.957    -4.956     0.001     (0)  
+   CaH[13C]O3+     1.111e-06   1.019e-06    -5.954    -5.992    -0.037     (0)  
+   H[13C]O2[18O]-   1.049e-07   9.599e-08    -6.979    -7.018    -0.039     (0)  
+   H[13C]O[18O]O-   1.049e-07   9.599e-08    -6.979    -7.018    -0.039     (0)  
+   H[13C][18O]O2-   1.049e-07   9.599e-08    -6.979    -7.018    -0.039     (0)  
+   Ca[13C]O3       6.097e-08   6.107e-08    -7.215    -7.214     0.001     (0)  
+   [13C]O[18O]     4.590e-08   4.597e-08    -7.338    -7.337     0.001     (0)  
+   [13C]O3-2       3.127e-08   2.191e-08    -7.505    -7.659    -0.155     (0)  
+   CaH[13C]O2[18O]+   2.216e-09   2.033e-09    -8.654    -8.692    -0.037     (0)  
+   CaH[13C]O[18O]O+   2.216e-09   2.033e-09    -8.654    -8.692    -0.037     (0)  
+   CaH[13C][18O]O2+   2.216e-09   2.033e-09    -8.654    -8.692    -0.037     (0)  
+   Ca[13C]O2[18O]   3.649e-10   3.655e-10    -9.438    -9.437     0.001     (0)  
+   H[13C]O[18O]2-   2.093e-10   1.915e-10    -9.679    -9.718    -0.039     (0)  
+   H[13C][18O]2O-   2.093e-10   1.915e-10    -9.679    -9.718    -0.039     (0)  
+   H[13C][18O]O[18O]-   2.093e-10   1.915e-10    -9.679    -9.718    -0.039     (0)  
+   [13C]O2[18O]-2   1.872e-10   1.311e-10    -9.728    -9.882    -0.155     (0)  
+[14C](-4)     1.406e-31
+   [14C]H4         1.406e-31   1.409e-31   -30.852   -30.851     0.001     (0)  
+[14C](4)      3.765e-18
+   H[14C]O3-       3.041e-18   2.782e-18   -17.517   -17.556    -0.039     (0)  
+   [14C]O2         6.328e-19   6.338e-19   -18.199   -18.198     0.001     (0)  
+   CaH[14C]O3+     6.422e-20   5.891e-20   -19.192   -19.230    -0.037     (0)  
+   H[14C]O2[18O]-   6.067e-21   5.551e-21   -20.217   -20.256    -0.039     (0)  
+   H[14C]O[18O]O-   6.067e-21   5.551e-21   -20.217   -20.256    -0.039     (0)  
+   H[14C][18O]O2-   6.067e-21   5.551e-21   -20.217   -20.256    -0.039     (0)  
+   Ca[14C]O3       3.520e-21   3.526e-21   -20.453   -20.453     0.001     (0)  
+   [14C]O[18O]     2.631e-21   2.636e-21   -20.580   -20.579     0.001     (0)  
+   [14C]O3-2       1.806e-21   1.265e-21   -20.743   -20.898    -0.155     (0)  
+   CaH[14C]O2[18O]+   1.281e-22   1.175e-22   -21.892   -21.930    -0.037     (0)  
+   CaH[14C]O[18O]O+   1.281e-22   1.175e-22   -21.892   -21.930    -0.037     (0)  
+   CaH[14C][18O]O2+   1.281e-22   1.175e-22   -21.892   -21.930    -0.037     (0)  
+   Ca[14C]O2[18O]   2.107e-23   2.111e-23   -22.676   -22.676     0.001     (0)  
+   H[14C]O[18O]2-   1.211e-23   1.108e-23   -22.917   -22.956    -0.039     (0)  
+   H[14C][18O]2O-   1.211e-23   1.108e-23   -22.917   -22.956    -0.039     (0)  
+   H[14C][18O]O[18O]-   1.211e-23   1.108e-23   -22.917   -22.956    -0.039     (0)  
+   [14C]O2[18O]-2   1.081e-23   7.572e-24   -22.966   -23.121    -0.155     (0)  
 [18O](-2)     1.109e-01
    H2[18O]         1.108e-01   1.991e-03    -0.955    -2.701    -1.746     (0)  
-   HCO[18O]O-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
    HCO2[18O]-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
+   HCO[18O]O-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
    HC[18O]O2-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
 [18O](0)      0.000e+00
-   O[18O]          0.000e+00   0.000e+00   -69.544   -69.543     0.001     (0)  
-   [18O]2          0.000e+00   0.000e+00   -72.545   -72.544     0.001     (0)  
+   O[18O]          0.000e+00   0.000e+00   -69.959   -69.958     0.001     (0)  
+   [18O]2          0.000e+00   0.000e+00   -72.960   -72.959     0.001     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
   [13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
-  [13C]H4(g)      -15.58    -18.44   -2.86  [13C]H4
+  [13C]H4(g)      -14.75    -17.61   -2.86  [13C]H4
   [13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
   [13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
-  [14C][18O]2(g)  -22.09    -23.59   -1.50  [14C][18O]2
-  [14C]H4(g)      -28.82    -31.68   -2.86  [14C]H4
-  [14C]O2(g)      -16.73    -18.19   -1.47  [14C]O2
-  [14C]O[18O](g)  -19.11    -20.89   -1.79  [14C]O[18O]
-  [18O]2(g)       -70.25    -72.54   -2.29  [18O]2
+  [14C][18O]2(g)  -22.09    -23.60   -1.50  [14C][18O]2
+  [14C]H4(g)      -27.99    -30.85   -2.86  [14C]H4
+  [14C]O2(g)      -16.73    -18.20   -1.47  [14C]O2
+  [14C]O[18O](g)  -19.11    -20.90   -1.79  [14C]O[18O]
+  [18O]2(g)       -70.67    -72.96   -2.29  [18O]2
   C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
   Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
   Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
   Ca[13C]O3(s)     -1.96      6.24    8.20  Ca[13C]O3
   Ca[13C]O[18O]2(s)  -6.86      0.84    7.69  Ca[13C]O[18O]2
-  Ca[14C][18O]3(s) -23.25    -15.10    8.15  Ca[14C][18O]3
-  Ca[14C]O2[18O](s) -17.40     -9.70    7.70  Ca[14C]O2[18O]
-  Ca[14C]O3(s)    -15.19     -7.00    8.19  Ca[14C]O3
+  Ca[14C][18O]3(s) -23.26    -15.10    8.15  Ca[14C][18O]3
+  Ca[14C]O2[18O](s) -17.41     -9.70    7.70  Ca[14C]O2[18O]
+  Ca[14C]O3(s)    -15.20     -7.00    8.19  Ca[14C]O3
   Ca[14C]O[18O]2(s) -20.09    -12.40    7.69  Ca[14C]O[18O]2
   CaC[18O]3(s)     -8.07      0.09    8.16  CaC[18O]3
   CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
   CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
   Calcite          -0.01     -8.49   -8.48  CaCO3
-  CH4(g)          -13.62    -16.48   -2.86  CH4
+  CH4(g)          -12.79    -15.65   -2.86  CH4
   CO2(g)           -1.53     -3.00   -1.47  CO2
   CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-  H2(g)            -9.47    -12.62   -3.15  H2
+  H2(g)            -9.26    -12.41   -3.15  H2
   H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
   H2O(g)           -1.51     -0.00    1.51  H2O
-  O2(g)           -64.25    -67.14   -2.89  O2
-  O[18O](g)       -66.95    -69.84   -2.89  O[18O]
+  O2(g)           -64.67    -67.56   -2.89  O2
+  O[18O](g)       -67.37    -70.26   -2.89  O[18O]
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -25411,38 +25346,38 @@ Calcite                                     5.00e-04
                           CaCO[18O]2(s)     6.21e-09     6.21e-09     1.24e-05
                            CaC[18O]3(s)     4.25e-12     4.25e-12     8.50e-09
                            Ca[13C]O3(s)     5.51e-06     5.51e-06     1.10e-02
-                      Ca[13C]O2[18O](s)     3.39e-08     3.39e-08     6.79e-05
+                      Ca[13C]O2[18O](s)     3.39e-08     3.39e-08     6.78e-05
                       Ca[13C]O[18O]2(s)     6.96e-11     6.96e-11     1.39e-07
-                       Ca[13C][18O]3(s)     4.77e-14     4.77e-14     9.53e-11
-                           Ca[14C]O3(s)     2.97e-19     2.97e-19     5.94e-16
-                      Ca[14C]O2[18O](s)     1.83e-21     1.83e-21     3.66e-18
-                      Ca[14C]O[18O]2(s)     3.75e-24     3.75e-24     7.50e-21
-                       Ca[14C][18O]3(s)     1.01e-27     1.01e-29     2.02e-24
+                       Ca[13C][18O]3(s)     4.76e-14     4.76e-14     9.52e-11
+                           Ca[14C]O3(s)     2.94e-19     2.94e-19     5.88e-16
+                      Ca[14C]O2[18O](s)     1.81e-21     1.81e-21     3.62e-18
+                      Ca[14C]O[18O]2(s)     3.71e-24     3.71e-24     7.43e-21
+                       Ca[14C][18O]3(s)     2.54e-27     1.54e-27     5.08e-24
 
 --------------------------------Isotope Ratios---------------------------------
 
             Isotope Ratio	       Ratio	    Input Units
 
-     R(18O)              	 1.99521e-03	        -4.9839  permil    
-     R(13C)              	 1.11735e-02	       -0.60164  permil    
-     R(14C)              	 5.99835e-16	       0.051011  pmc       
-     R(18O) H2O(l)       	 1.99520e-03	        -4.9855  permil    
+     R(18O)              	 1.99521e-03	        -4.9836  permil    
+     R(13C)              	 1.11646e-02	        -1.3987  permil    
+     R(14C)              	 5.93867e-16	       0.050504  pmc       
+     R(18O) H2O(l)       	 1.99520e-03	        -4.9851  permil    
      R(18O) OH-          	 1.92124e-03	        -41.873  permil    
      R(18O) H3O+         	 2.04134e-03	         18.023  permil    
-     R(13C) CO2(aq)      	 1.10935e-02	        -7.7539  permil    
-     R(14C) CO2(aq)      	 5.91274e-16	       0.050283  pmc       
+     R(13C) CO2(aq)      	 1.10847e-02	        -8.5453  permil    
+     R(14C) CO2(aq)      	 5.85391e-16	       0.049783  pmc       
      R(18O) CO2(aq)      	 2.07917e-03	         36.889  permil    
-     R(18O) HCO3-        	 1.99520e-03	        -4.9855  permil    
-     R(13C) HCO3-        	 1.11900e-02	        0.87851  permil    
-     R(14C) HCO3-        	 6.01607e-16	       0.051162  pmc       
-     R(18O) CO3-2        	 1.99520e-03	        -4.9855  permil    
-     R(13C) CO3-2        	 1.11740e-02	       -0.55784  permil    
-     R(14C) CO3-2        	 5.99881e-16	       0.051015  pmc       
-     R(13C) CH4(aq)      	 1.10935e-02	        -7.7539  permil    
-     R(14C) CH4(aq)      	 5.91274e-16	       0.050283  pmc       
+     R(18O) HCO3-        	 1.99520e-03	        -4.9851  permil    
+     R(13C) HCO3-        	 1.11811e-02	       0.080231  permil    
+     R(14C) HCO3-        	 5.95621e-16	       0.050653  pmc       
+     R(18O) CO3-2        	 1.99520e-03	        -4.9851  permil    
+     R(13C) CO3-2        	 1.11651e-02	         -1.355  permil    
+     R(14C) CO3-2        	 5.93913e-16	       0.050508  pmc       
+     R(13C) CH4(aq)      	 1.10847e-02	        -8.5453  permil    
+     R(14C) CH4(aq)      	 5.85391e-16	       0.049783  pmc       
      R(18O) Calcite      	 2.05265e-03	         23.661  permil    
-     R(13C) Calcite      	 1.12122e-02	         2.8609  permil    
-     R(14C) Calcite      	 6.03992e-16	       0.051365  pmc       
+     R(13C) Calcite      	 1.12032e-02	          2.061  permil    
+     R(14C) Calcite      	 5.97983e-16	       0.050854  pmc       
 
 --------------------------------Isotope Alphas---------------------------------
 
@@ -25453,14 +25388,14 @@ Calcite                                     5.00e-04
 Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
 Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
 Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1    -5.218e-12             0
+Alpha 18O HCO3-/H2O(l)                            1   -5.6621e-12             0
 Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
 Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1   -1.7552e-09             0
+Alpha 18O CO3-2/H2O(l)                            1   -1.6959e-09             0
 Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
 Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
-Alpha 13C CH4(aq)/CO2(aq)                         1    1.1324e-11             0
-Alpha 14C CH4(aq)/CO2(aq)                         1    1.1324e-11             0
+Alpha 13C CH4(aq)/CO2(aq)                         1    1.5321e-11             0
+Alpha 14C CH4(aq)/CO2(aq)                         1    9.1038e-12             0
 Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
 Alpha 13C Calcite/CO2(aq)                    1.0107        10.641        10.641
 Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
@@ -25471,156 +25406,156 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 
 	C                 5.840e-03   5.823e-03
 	Ca                2.451e-03   2.444e-03
-	[13C]             6.525e-05   6.506e-05
-	[14C]             3.503e-18   3.493e-18
+	[13C]             6.520e-05   6.501e-05
+	[14C]             3.468e-18   3.458e-18
 	[18O]             1.109e-01   1.106e-01
 
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.989      Charge balance
-                                       pe  =  -2.246      Adjusted to redox equilibrium
+                                       pe  =  -2.372      Adjusted to redox equilibrium
                         Activity of water  =   0.998
                  Ionic strength (mol/kgw)  =   7.138e-03
                        Mass of water (kg)  =   9.971e-01
                  Total alkalinity (eq/kg)  =   4.902e-03
                        Total CO2 (mol/kg)  =   5.840e-03
-                         Temperature (�C)  =  25.00
-                  Electrical balance (eq)  =   3.457e-13
+                         Temperature (°C)  =  25.00
+                  Electrical balance (eq)  =   3.429e-13
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
-                               Iterations  =  26
+                               Iterations  =  60
                                   Total H  = 1.110126e+02
                                   Total O  = 5.540996e+01
 
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm�/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
    H3O+            1.111e-07   1.027e-07    -6.954    -6.989    -0.034      0.00
    OH-             1.063e-07   9.713e-08    -6.973    -7.013    -0.039     (0)  
    H2O             5.556e+01   9.980e-01     1.745    -0.001     0.000     18.07
-C(-4)         2.860e-17
-   CH4             2.860e-17   2.865e-17   -16.544   -16.543     0.001     (0)  
+C(-4)         2.914e-16
+   CH4             2.914e-16   2.918e-16   -15.536   -15.535     0.001     (0)  
 C(4)          5.840e-03
    HCO3-           4.703e-03   4.303e-03    -2.328    -2.366    -0.039     (0)  
    CO2             9.958e-04   9.974e-04    -3.002    -3.001     0.001     (0)  
    CaHCO3+         9.932e-05   9.111e-05    -4.003    -4.040    -0.037     (0)  
+   HCO2[18O]-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
    HCO[18O]O-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
    HC[18O]O2-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
-   HCO2[18O]-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
    CaCO3           5.460e-06   5.469e-06    -5.263    -5.262     0.001     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CO3-2           2.801e-06   1.962e-06    -5.553    -5.707    -0.155     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-   HC[18O]2O-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HCO[18O]2-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
+   HC[18O]2O-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    CO2[18O]-2      1.677e-08   1.175e-08    -7.776    -7.930    -0.155     (0)  
 Ca            2.451e-03
    Ca+2            2.345e-03   1.659e-03    -2.630    -2.780    -0.150     (0)  
    CaHCO3+         9.932e-05   9.111e-05    -4.003    -4.040    -0.037     (0)  
    CaCO3           5.460e-06   5.469e-06    -5.263    -5.262     0.001     (0)  
-   CaH[13C]O3+     1.111e-06   1.020e-06    -5.954    -5.992    -0.037     (0)  
+   CaH[13C]O3+     1.111e-06   1.019e-06    -5.954    -5.992    -0.037     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   Ca[13C]O3       6.101e-08   6.111e-08    -7.215    -7.214     0.001     (0)  
+   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   Ca[13C]O3       6.097e-08   6.107e-08    -7.215    -7.214     0.001     (0)  
    CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-H(0)          4.644e-13
-   H2              2.322e-13   2.326e-13   -12.634   -12.633     0.001     (0)  
+H(0)          8.296e-13
+   H2              4.148e-13   4.155e-13   -12.382   -12.381     0.001     (0)  
 O(0)          0.000e+00
-   O2              0.000e+00   0.000e+00   -67.116   -67.115     0.001     (0)  
-   O[18O]          0.000e+00   0.000e+00   -69.515   -69.514     0.001     (0)  
-[13C](-4)     3.173e-19
-   [13C]H4         3.173e-19   3.178e-19   -18.499   -18.498     0.001     (0)  
-[13C](4)      6.525e-05
-   H[13C]O3-       5.263e-05   4.815e-05    -4.279    -4.317    -0.039     (0)  
-   [13C]O2         1.105e-05   1.106e-05    -4.957    -4.956     0.001     (0)  
-   CaH[13C]O3+     1.111e-06   1.020e-06    -5.954    -5.992    -0.037     (0)  
-   H[13C]O[18O]O-   1.050e-07   9.607e-08    -6.979    -7.017    -0.039     (0)  
-   H[13C][18O]O2-   1.050e-07   9.607e-08    -6.979    -7.017    -0.039     (0)  
-   H[13C]O2[18O]-   1.050e-07   9.607e-08    -6.979    -7.017    -0.039     (0)  
-   Ca[13C]O3       6.101e-08   6.111e-08    -7.215    -7.214     0.001     (0)  
-   [13C]O[18O]     4.594e-08   4.601e-08    -7.338    -7.337     0.001     (0)  
-   [13C]O3-2       3.130e-08   2.193e-08    -7.504    -7.659    -0.155     (0)  
-   CaH[13C]O2[18O]+   2.217e-09   2.034e-09    -8.654    -8.692    -0.037     (0)  
-   CaH[13C]O[18O]O+   2.217e-09   2.034e-09    -8.654    -8.692    -0.037     (0)  
-   CaH[13C][18O]O2+   2.217e-09   2.034e-09    -8.654    -8.692    -0.037     (0)  
-   Ca[13C]O2[18O]   3.652e-10   3.658e-10    -9.437    -9.437     0.001     (0)  
-   H[13C][18O]O[18O]-   2.095e-10   1.917e-10    -9.679    -9.717    -0.039     (0)  
-   H[13C]O[18O]2-   2.095e-10   1.917e-10    -9.679    -9.717    -0.039     (0)  
-   H[13C][18O]2O-   2.095e-10   1.917e-10    -9.679    -9.717    -0.039     (0)  
-   [13C]O2[18O]-2   1.873e-10   1.312e-10    -9.727    -9.882    -0.155     (0)  
-[14C](-4)     1.691e-32
-   [14C]H4         1.691e-32   1.694e-32   -31.772   -31.771     0.001     (0)  
-[14C](4)      3.503e-18
-   H[14C]O3-       2.830e-18   2.589e-18   -17.548   -17.587    -0.039     (0)  
-   [14C]O2         5.888e-19   5.897e-19   -18.230   -18.229     0.001     (0)  
-   CaH[14C]O3+     5.975e-20   5.481e-20   -19.224   -19.261    -0.037     (0)  
-   H[14C][18O]O2-   5.646e-21   5.165e-21   -20.248   -20.287    -0.039     (0)  
-   H[14C]O2[18O]-   5.646e-21   5.165e-21   -20.248   -20.287    -0.039     (0)  
-   H[14C]O[18O]O-   5.646e-21   5.165e-21   -20.248   -20.287    -0.039     (0)  
-   Ca[14C]O3       3.276e-21   3.281e-21   -20.485   -20.484     0.001     (0)  
-   [14C]O[18O]     2.448e-21   2.452e-21   -20.611   -20.610     0.001     (0)  
-   [14C]O3-2       1.680e-21   1.177e-21   -20.775   -20.929    -0.155     (0)  
-   CaH[14C]O[18O]O+   1.192e-22   1.094e-22   -21.924   -21.961    -0.037     (0)  
-   CaH[14C]O2[18O]+   1.192e-22   1.094e-22   -21.924   -21.961    -0.037     (0)  
-   CaH[14C][18O]O2+   1.192e-22   1.094e-22   -21.924   -21.961    -0.037     (0)  
-   Ca[14C]O2[18O]   1.961e-23   1.964e-23   -22.708   -22.707     0.001     (0)  
-   H[14C][18O]2O-   1.126e-23   1.031e-23   -22.948   -22.987    -0.039     (0)  
-   H[14C]O[18O]2-   1.126e-23   1.031e-23   -22.948   -22.987    -0.039     (0)  
-   H[14C][18O]O[18O]-   1.126e-23   1.031e-23   -22.948   -22.987    -0.039     (0)  
-   [14C]O2[18O]-2   1.006e-23   7.046e-24   -22.997   -23.152    -0.155     (0)  
+   O2              0.000e+00   0.000e+00   -67.620   -67.619     0.001     (0)  
+   O[18O]          0.000e+00   0.000e+00   -70.019   -70.018     0.001     (0)  
+[13C](-4)     3.230e-18
+   [13C]H4         3.230e-18   3.235e-18   -17.491   -17.490     0.001     (0)  
+[13C](4)      6.520e-05
+   H[13C]O3-       5.259e-05   4.811e-05    -4.279    -4.318    -0.039     (0)  
+   [13C]O2         1.104e-05   1.106e-05    -4.957    -4.956     0.001     (0)  
+   CaH[13C]O3+     1.111e-06   1.019e-06    -5.954    -5.992    -0.037     (0)  
+   H[13C]O2[18O]-   1.049e-07   9.599e-08    -6.979    -7.018    -0.039     (0)  
+   H[13C]O[18O]O-   1.049e-07   9.599e-08    -6.979    -7.018    -0.039     (0)  
+   H[13C][18O]O2-   1.049e-07   9.599e-08    -6.979    -7.018    -0.039     (0)  
+   Ca[13C]O3       6.097e-08   6.107e-08    -7.215    -7.214     0.001     (0)  
+   [13C]O[18O]     4.590e-08   4.597e-08    -7.338    -7.337     0.001     (0)  
+   [13C]O3-2       3.127e-08   2.191e-08    -7.505    -7.659    -0.155     (0)  
+   CaH[13C]O2[18O]+   2.216e-09   2.033e-09    -8.654    -8.692    -0.037     (0)  
+   CaH[13C]O[18O]O+   2.216e-09   2.033e-09    -8.654    -8.692    -0.037     (0)  
+   CaH[13C][18O]O2+   2.216e-09   2.033e-09    -8.654    -8.692    -0.037     (0)  
+   Ca[13C]O2[18O]   3.649e-10   3.655e-10    -9.438    -9.437     0.001     (0)  
+   H[13C]O[18O]2-   2.093e-10   1.915e-10    -9.679    -9.718    -0.039     (0)  
+   H[13C][18O]2O-   2.093e-10   1.915e-10    -9.679    -9.718    -0.039     (0)  
+   H[13C][18O]O[18O]-   2.093e-10   1.915e-10    -9.679    -9.718    -0.039     (0)  
+   [13C]O2[18O]-2   1.872e-10   1.311e-10    -9.728    -9.882    -0.155     (0)  
+[14C](-4)     1.706e-31
+   [14C]H4         1.706e-31   1.708e-31   -30.768   -30.767     0.001     (0)  
+[14C](4)      3.468e-18
+   H[14C]O3-       2.801e-18   2.563e-18   -17.553   -17.591    -0.039     (0)  
+   [14C]O2         5.829e-19   5.839e-19   -18.234   -18.234     0.001     (0)  
+   CaH[14C]O3+     5.916e-20   5.427e-20   -19.228   -19.265    -0.037     (0)  
+   H[14C]O2[18O]-   5.589e-21   5.114e-21   -20.253   -20.291    -0.039     (0)  
+   H[14C]O[18O]O-   5.589e-21   5.114e-21   -20.253   -20.291    -0.039     (0)  
+   H[14C][18O]O2-   5.589e-21   5.114e-21   -20.253   -20.291    -0.039     (0)  
+   Ca[14C]O3       3.243e-21   3.248e-21   -20.489   -20.488     0.001     (0)  
+   [14C]O[18O]     2.424e-21   2.428e-21   -20.615   -20.615     0.001     (0)  
+   [14C]O3-2       1.664e-21   1.165e-21   -20.779   -20.934    -0.155     (0)  
+   CaH[14C]O2[18O]+   1.180e-22   1.083e-22   -21.928   -21.965    -0.037     (0)  
+   CaH[14C]O[18O]O+   1.180e-22   1.083e-22   -21.928   -21.965    -0.037     (0)  
+   CaH[14C][18O]O2+   1.180e-22   1.083e-22   -21.928   -21.965    -0.037     (0)  
+   Ca[14C]O2[18O]   1.941e-23   1.944e-23   -22.712   -22.711     0.001     (0)  
+   H[14C]O[18O]2-   1.115e-23   1.020e-23   -22.953   -22.991    -0.039     (0)  
+   H[14C][18O]2O-   1.115e-23   1.020e-23   -22.953   -22.991    -0.039     (0)  
+   H[14C][18O]O[18O]-   1.115e-23   1.020e-23   -22.953   -22.991    -0.039     (0)  
+   [14C]O2[18O]-2   9.958e-24   6.976e-24   -23.002   -23.156    -0.155     (0)  
 [18O](-2)     1.109e-01
    H2[18O]         1.108e-01   1.991e-03    -0.955    -2.701    -1.746     (0)  
-   HCO[18O]O-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
    HCO2[18O]-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
+   HCO[18O]O-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
    HC[18O]O2-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
 [18O](0)      0.000e+00
-   O[18O]          0.000e+00   0.000e+00   -69.515   -69.514     0.001     (0)  
-   [18O]2          0.000e+00   0.000e+00   -72.516   -72.515     0.001     (0)  
+   O[18O]          0.000e+00   0.000e+00   -70.019   -70.018     0.001     (0)  
+   [18O]2          0.000e+00   0.000e+00   -73.020   -73.019     0.001     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
   [13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
-  [13C]H4(g)      -15.64    -18.50   -2.86  [13C]H4
+  [13C]H4(g)      -14.63    -17.49   -2.86  [13C]H4
   [13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
   [13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
   [14C][18O]2(g)  -22.13    -23.63   -1.50  [14C][18O]2
-  [14C]H4(g)      -28.91    -31.77   -2.86  [14C]H4
-  [14C]O2(g)      -16.76    -18.23   -1.47  [14C]O2
-  [14C]O[18O](g)  -19.14    -20.93   -1.79  [14C]O[18O]
-  [18O]2(g)       -70.22    -72.51   -2.29  [18O]2
+  [14C]H4(g)      -27.91    -30.77   -2.86  [14C]H4
+  [14C]O2(g)      -16.77    -18.23   -1.47  [14C]O2
+  [14C]O[18O](g)  -19.15    -20.93   -1.79  [14C]O[18O]
+  [18O]2(g)       -70.73    -73.02   -2.29  [18O]2
   C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
   Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
   Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
   Ca[13C]O3(s)     -1.96      6.24    8.20  Ca[13C]O3
   Ca[13C]O[18O]2(s)  -6.86      0.84    7.69  Ca[13C]O[18O]2
-  Ca[14C][18O]3(s) -23.29    -15.13    8.15  Ca[14C][18O]3
-  Ca[14C]O2[18O](s) -17.44     -9.73    7.70  Ca[14C]O2[18O]
-  Ca[14C]O3(s)    -15.23     -7.03    8.19  Ca[14C]O3
-  Ca[14C]O[18O]2(s) -20.12    -12.43    7.69  Ca[14C]O[18O]2
+  Ca[14C][18O]3(s) -23.29    -15.14    8.15  Ca[14C][18O]3
+  Ca[14C]O2[18O](s) -17.44     -9.74    7.70  Ca[14C]O2[18O]
+  Ca[14C]O3(s)    -15.23     -7.04    8.19  Ca[14C]O3
+  Ca[14C]O[18O]2(s) -20.13    -12.44    7.69  Ca[14C]O[18O]2
   CaC[18O]3(s)     -8.07      0.09    8.16  CaC[18O]3
   CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
   CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
   Calcite          -0.01     -8.49   -8.48  CaCO3
-  CH4(g)          -13.68    -16.54   -2.86  CH4
+  CH4(g)          -12.67    -15.53   -2.86  CH4
   CO2(g)           -1.53     -3.00   -1.47  CO2
   CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-  H2(g)            -9.48    -12.63   -3.15  H2
+  H2(g)            -9.23    -12.38   -3.15  H2
   H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
   H2O(g)           -1.51     -0.00    1.51  H2O
-  O2(g)           -64.22    -67.11   -2.89  O2
-  O[18O](g)       -66.92    -69.81   -2.89  O[18O]
+  O2(g)           -64.73    -67.62   -2.89  O2
+  O[18O](g)       -67.43    -70.32   -2.89  O[18O]
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -25644,6 +25579,12 @@ Beginning of batch-reaction calculations.
 
 Reaction step 1.
 
+WARNING: Maximum iterations exceeded, 100
+
+WARNING: Numerical method failed with this set of convergence parameters.
+
+WARNING: Trying reduced tolerance 1e-16 ...
+
 Using solution 1.	Solution after simulation 98.
 Using solid solution assemblage 1.	With [14C]
 Using reaction 1.	
@@ -25687,38 +25628,38 @@ Calcite                                     5.00e-04
                           CaCO[18O]2(s)     6.21e-09     6.21e-09     1.24e-05
                            CaC[18O]3(s)     4.25e-12     4.25e-12     8.50e-09
                            Ca[13C]O3(s)     5.51e-06     5.51e-06     1.10e-02
-                      Ca[13C]O2[18O](s)     3.39e-08     3.39e-08     6.79e-05
+                      Ca[13C]O2[18O](s)     3.39e-08     3.39e-08     6.78e-05
                       Ca[13C]O[18O]2(s)     6.96e-11     6.96e-11     1.39e-07
-                       Ca[13C][18O]3(s)     4.77e-14     4.77e-14     9.53e-11
-                           Ca[14C]O3(s)     1.01e-27     1.00e-29     2.02e-24
-                      Ca[14C]O2[18O](s)     1.83e-21     1.83e-21     3.65e-18
-                      Ca[14C]O[18O]2(s)     1.01e-27     1.01e-29     2.02e-24
-                       Ca[14C][18O]3(s)     1.01e-27     1.01e-29     2.02e-24
+                       Ca[13C][18O]3(s)     4.76e-14     4.76e-14     9.52e-11
+                           Ca[14C]O3(s)     2.71e-19     2.71e-19     5.41e-16
+                      Ca[14C]O2[18O](s)     1.67e-21     1.67e-21     3.33e-18
+                      Ca[14C]O[18O]2(s)     3.42e-24     3.42e-24     6.84e-21
+                       Ca[14C][18O]3(s)     2.34e-27     1.34e-27     4.68e-24
 
 --------------------------------Isotope Ratios---------------------------------
 
             Isotope Ratio	       Ratio	    Input Units
 
-     R(18O)              	 1.99521e-03	        -4.9838  permil    
-     R(13C)              	 1.11728e-02	       -0.66338  permil    
-     R(14C)              	 5.99521e-16	       0.050985  pmc       
-     R(18O) H2O(l)       	 1.99520e-03	        -4.9853  permil    
+     R(18O)              	 1.99521e-03	        -4.9835  permil    
+     R(13C)              	 1.11646e-02	        -1.3979  permil    
+     R(14C)              	 5.47087e-16	       0.046525  pmc       
+     R(18O) H2O(l)       	 1.99520e-03	         -4.985  permil    
      R(18O) OH-          	 1.92124e-03	        -41.873  permil    
      R(18O) H3O+         	 2.04134e-03	         18.023  permil    
-     R(13C) CO2(aq)      	 1.10928e-02	        -7.8152  permil    
-     R(14C) CO2(aq)      	 5.90964e-16	       0.050257  pmc       
+     R(13C) CO2(aq)      	 1.10847e-02	        -8.5445  permil    
+     R(14C) CO2(aq)      	 5.39279e-16	       0.045861  pmc       
      R(18O) CO2(aq)      	 2.07917e-03	         36.889  permil    
-     R(18O) HCO3-        	 1.99520e-03	        -4.9853  permil    
-     R(13C) HCO3-        	 1.11893e-02	        0.81668  permil    
-     R(14C) HCO3-        	 6.01292e-16	       0.051135  pmc       
-     R(18O) CO3-2        	 1.99520e-03	        -4.9853  permil    
-     R(13C) CO3-2        	 1.11733e-02	       -0.61958  permil    
-     R(14C) CO3-2        	 5.99567e-16	       0.050988  pmc       
-     R(13C) CH4(aq)      	 1.10928e-02	        -7.8152  permil    
-     R(14C) CH4(aq)      	 5.90964e-16	       0.050257  pmc       
-     R(18O) Calcite      	 2.05265e-03	         23.661  permil    
-     R(13C) Calcite      	 1.12115e-02	          2.799  permil    
-     R(14C) Calcite      	 3.69461e-18	      0.0003142  pmc       
+     R(18O) HCO3-        	 1.99520e-03	         -4.985  permil    
+     R(13C) HCO3-        	 1.11811e-02	       0.081082  permil    
+     R(14C) HCO3-        	 5.48703e-16	       0.046663  pmc       
+     R(18O) CO3-2        	 1.99520e-03	         -4.985  permil    
+     R(13C) CO3-2        	 1.11651e-02	        -1.3541  permil    
+     R(14C) CO3-2        	 5.47129e-16	       0.046529  pmc       
+     R(13C) CH4(aq)      	 1.10847e-02	        -8.5445  permil    
+     R(14C) CH4(aq)      	 5.39279e-16	       0.045861  pmc       
+     R(18O) Calcite      	 2.05265e-03	         23.662  permil    
+     R(13C) Calcite      	 1.12033e-02	         2.0619  permil    
+     R(14C) Calcite      	 5.50878e-16	       0.046848  pmc       
 
 --------------------------------Isotope Alphas---------------------------------
 
@@ -25729,17 +25670,17 @@ Calcite                                     5.00e-04
 Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
 Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
 Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1   -6.5503e-12             0
+Alpha 18O HCO3-/H2O(l)                            1   -5.6621e-12             0
 Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
 Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1   -1.5735e-09             0
+Alpha 18O CO3-2/H2O(l)                            1   -1.6843e-09             0
 Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
 Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
-Alpha 13C CH4(aq)/CO2(aq)                         1   -7.2164e-12             0
-Alpha 14C CH4(aq)/CO2(aq)                         1    -5.218e-12             0
+Alpha 13C CH4(aq)/CO2(aq)                         1   -1.8874e-12             0
+Alpha 14C CH4(aq)/CO2(aq)                         1   -3.9968e-12             0
 Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
 Alpha 13C Calcite/CO2(aq)                    1.0107        10.641        10.641
-Alpha 14C Calcite/CO2(aq)                 0.0062518       -5074.9        21.282
+Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 
 -----------------------------Solution composition------------------------------
 
@@ -25747,43 +25688,43 @@ Alpha 14C Calcite/CO2(aq)                 0.0062518       -5074.9        21.282
 
 	C                 5.840e-03   5.823e-03
 	Ca                2.451e-03   2.444e-03
-	[13C]             6.525e-05   6.506e-05
-	[14C]             3.501e-18   3.491e-18
+	[13C]             6.520e-05   6.501e-05
+	[14C]             3.195e-18   3.186e-18
 	[18O]             1.109e-01   1.106e-01
 
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.989      Charge balance
-                                       pe  =  -2.285      Adjusted to redox equilibrium
+                                       pe  =  -2.387      Adjusted to redox equilibrium
                         Activity of water  =   0.998
                  Ionic strength (mol/kgw)  =   7.138e-03
                        Mass of water (kg)  =   9.971e-01
                  Total alkalinity (eq/kg)  =   4.902e-03
                        Total CO2 (mol/kg)  =   5.840e-03
-                         Temperature (�C)  =  25.00
-                  Electrical balance (eq)  =   3.457e-13
+                         Temperature (°C)  =  25.00
+                  Electrical balance (eq)  =   3.431e-13
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
-                               Iterations  =  39
+                               Iterations  =  57 (158 overall)
                                   Total H  = 1.110126e+02
                                   Total O  = 5.540996e+01
 
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm�/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
    H3O+            1.111e-07   1.027e-07    -6.954    -6.989    -0.034      0.00
    OH-             1.063e-07   9.713e-08    -6.973    -7.013    -0.039     (0)  
    H2O             5.556e+01   9.980e-01     1.745    -0.001     0.000     18.07
-C(-4)         5.847e-17
-   CH4             5.847e-17   5.856e-17   -16.233   -16.232     0.001     (0)  
+C(-4)         3.806e-16
+   CH4             3.806e-16   3.812e-16   -15.420   -15.419     0.001     (0)  
 C(4)          5.840e-03
    HCO3-           4.703e-03   4.303e-03    -2.328    -2.366    -0.039     (0)  
    CO2             9.958e-04   9.974e-04    -3.002    -3.001     0.001     (0)  
    CaHCO3+         9.932e-05   9.111e-05    -4.003    -4.040    -0.037     (0)  
-   HC[18O]O2-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
    HCO2[18O]-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
    HCO[18O]O-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
+   HC[18O]O2-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
    CaCO3           5.460e-06   5.469e-06    -5.263    -5.262     0.001     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CO3-2           2.801e-06   1.962e-06    -5.553    -5.707    -0.155     (0)  
@@ -25791,8 +25732,8 @@ C(4)          5.840e-03
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-   HC[18O]2O-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HCO[18O]2-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
+   HC[18O]2O-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    CO2[18O]-2      1.677e-08   1.175e-08    -7.776    -7.930    -0.155     (0)  
 Ca            2.451e-03
@@ -25801,102 +25742,102 @@ Ca            2.451e-03
    CaCO3           5.460e-06   5.469e-06    -5.263    -5.262     0.001     (0)  
    CaH[13C]O3+     1.111e-06   1.019e-06    -5.954    -5.992    -0.037     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   Ca[13C]O3       6.101e-08   6.111e-08    -7.215    -7.214     0.001     (0)  
+   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   Ca[13C]O3       6.097e-08   6.107e-08    -7.215    -7.214     0.001     (0)  
    CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-H(0)          5.553e-13
-   H2              2.776e-13   2.781e-13   -12.557   -12.556     0.001     (0)  
+H(0)          8.869e-13
+   H2              4.435e-13   4.442e-13   -12.353   -12.352     0.001     (0)  
 O(0)          0.000e+00
-   O2              0.000e+00   0.000e+00   -67.271   -67.270     0.001     (0)  
-   O[18O]          0.000e+00   0.000e+00   -69.670   -69.669     0.001     (0)  
-[13C](-4)     6.486e-19
-   [13C]H4         6.486e-19   6.496e-19   -18.188   -18.187     0.001     (0)  
-[13C](4)      6.525e-05
-   H[13C]O3-       5.263e-05   4.815e-05    -4.279    -4.317    -0.039     (0)  
-   [13C]O2         1.105e-05   1.106e-05    -4.957    -4.956     0.001     (0)  
+   O2              0.000e+00   0.000e+00   -67.678   -67.677     0.001     (0)  
+   O[18O]          0.000e+00   0.000e+00   -70.077   -70.076     0.001     (0)  
+[13C](-4)     4.219e-18
+   [13C]H4         4.219e-18   4.226e-18   -17.375   -17.374     0.001     (0)  
+[13C](4)      6.520e-05
+   H[13C]O3-       5.259e-05   4.811e-05    -4.279    -4.318    -0.039     (0)  
+   [13C]O2         1.104e-05   1.106e-05    -4.957    -4.956     0.001     (0)  
    CaH[13C]O3+     1.111e-06   1.019e-06    -5.954    -5.992    -0.037     (0)  
-   H[13C][18O]O2-   1.050e-07   9.606e-08    -6.979    -7.017    -0.039     (0)  
-   H[13C]O2[18O]-   1.050e-07   9.606e-08    -6.979    -7.017    -0.039     (0)  
-   H[13C]O[18O]O-   1.050e-07   9.606e-08    -6.979    -7.017    -0.039     (0)  
-   Ca[13C]O3       6.101e-08   6.111e-08    -7.215    -7.214     0.001     (0)  
-   [13C]O[18O]     4.593e-08   4.601e-08    -7.338    -7.337     0.001     (0)  
-   [13C]O3-2       3.130e-08   2.193e-08    -7.504    -7.659    -0.155     (0)  
-   CaH[13C]O[18O]O+   2.217e-09   2.034e-09    -8.654    -8.692    -0.037     (0)  
-   CaH[13C][18O]O2+   2.217e-09   2.034e-09    -8.654    -8.692    -0.037     (0)  
-   CaH[13C]O2[18O]+   2.217e-09   2.034e-09    -8.654    -8.692    -0.037     (0)  
-   Ca[13C]O2[18O]   3.652e-10   3.658e-10    -9.437    -9.437     0.001     (0)  
-   H[13C][18O]O[18O]-   2.095e-10   1.917e-10    -9.679    -9.717    -0.039     (0)  
-   H[13C]O[18O]2-   2.095e-10   1.917e-10    -9.679    -9.717    -0.039     (0)  
-   H[13C][18O]2O-   2.095e-10   1.917e-10    -9.679    -9.717    -0.039     (0)  
-   [13C]O2[18O]-2   1.873e-10   1.312e-10    -9.727    -9.882    -0.155     (0)  
-[14C](-4)     3.455e-32
-   [14C]H4         3.455e-32   3.461e-32   -31.462   -31.461     0.001     (0)  
-[14C](4)      3.501e-18
-   H[14C]O3-       2.828e-18   2.587e-18   -17.549   -17.587    -0.039     (0)  
-   [14C]O2         5.885e-19   5.894e-19   -18.230   -18.230     0.001     (0)  
-   CaH[14C]O3+     5.972e-20   5.478e-20   -19.224   -19.261    -0.037     (0)  
-   H[14C][18O]O2-   5.643e-21   5.162e-21   -20.249   -20.287    -0.039     (0)  
-   H[14C]O2[18O]-   5.643e-21   5.162e-21   -20.249   -20.287    -0.039     (0)  
-   H[14C]O[18O]O-   5.643e-21   5.162e-21   -20.249   -20.287    -0.039     (0)  
-   Ca[14C]O3       3.274e-21   3.279e-21   -20.485   -20.484     0.001     (0)  
-   [14C]O[18O]     2.447e-21   2.451e-21   -20.611   -20.611     0.001     (0)  
-   [14C]O3-2       1.679e-21   1.177e-21   -20.775   -20.929    -0.155     (0)  
-   CaH[14C]O[18O]O+   1.192e-22   1.093e-22   -21.924   -21.961    -0.037     (0)  
-   CaH[14C]O2[18O]+   1.192e-22   1.093e-22   -21.924   -21.961    -0.037     (0)  
-   CaH[14C][18O]O2+   1.192e-22   1.093e-22   -21.924   -21.961    -0.037     (0)  
-   Ca[14C]O2[18O]   1.960e-23   1.963e-23   -22.708   -22.707     0.001     (0)  
-   H[14C]O[18O]2-   1.126e-23   1.030e-23   -22.949   -22.987    -0.039     (0)  
-   H[14C][18O]O[18O]-   1.126e-23   1.030e-23   -22.949   -22.987    -0.039     (0)  
-   H[14C][18O]2O-   1.126e-23   1.030e-23   -22.949   -22.987    -0.039     (0)  
-   [14C]O2[18O]-2   1.005e-23   7.042e-24   -22.998   -23.152    -0.155     (0)  
+   H[13C]O2[18O]-   1.049e-07   9.599e-08    -6.979    -7.018    -0.039     (0)  
+   H[13C]O[18O]O-   1.049e-07   9.599e-08    -6.979    -7.018    -0.039     (0)  
+   H[13C][18O]O2-   1.049e-07   9.599e-08    -6.979    -7.018    -0.039     (0)  
+   Ca[13C]O3       6.097e-08   6.107e-08    -7.215    -7.214     0.001     (0)  
+   [13C]O[18O]     4.590e-08   4.598e-08    -7.338    -7.337     0.001     (0)  
+   [13C]O3-2       3.127e-08   2.191e-08    -7.505    -7.659    -0.155     (0)  
+   CaH[13C]O2[18O]+   2.216e-09   2.033e-09    -8.654    -8.692    -0.037     (0)  
+   CaH[13C]O[18O]O+   2.216e-09   2.033e-09    -8.654    -8.692    -0.037     (0)  
+   CaH[13C][18O]O2+   2.216e-09   2.033e-09    -8.654    -8.692    -0.037     (0)  
+   Ca[13C]O2[18O]   3.649e-10   3.655e-10    -9.438    -9.437     0.001     (0)  
+   H[13C]O[18O]2-   2.093e-10   1.915e-10    -9.679    -9.718    -0.039     (0)  
+   H[13C][18O]2O-   2.093e-10   1.915e-10    -9.679    -9.718    -0.039     (0)  
+   H[13C][18O]O[18O]-   2.093e-10   1.915e-10    -9.679    -9.718    -0.039     (0)  
+   [13C]O2[18O]-2   1.872e-10   1.311e-10    -9.728    -9.882    -0.155     (0)  
+[14C](-4)     2.053e-31
+   [14C]H4         2.053e-31   2.056e-31   -30.688   -30.687     0.001     (0)  
+[14C](4)      3.195e-18
+   H[14C]O3-       2.581e-18   2.361e-18   -17.588   -17.627    -0.039     (0)  
+   [14C]O2         5.370e-19   5.379e-19   -18.270   -18.269     0.001     (0)  
+   CaH[14C]O3+     5.450e-20   4.999e-20   -19.264   -19.301    -0.037     (0)  
+   H[14C]O2[18O]-   5.149e-21   4.711e-21   -20.288   -20.327    -0.039     (0)  
+   H[14C]O[18O]O-   5.149e-21   4.711e-21   -20.288   -20.327    -0.039     (0)  
+   H[14C][18O]O2-   5.149e-21   4.711e-21   -20.288   -20.327    -0.039     (0)  
+   Ca[14C]O3       2.988e-21   2.992e-21   -20.525   -20.524     0.001     (0)  
+   [14C]O[18O]     2.233e-21   2.237e-21   -20.651   -20.650     0.001     (0)  
+   [14C]O3-2       1.533e-21   1.074e-21   -20.815   -20.969    -0.155     (0)  
+   CaH[14C]O2[18O]+   1.087e-22   9.974e-23   -21.964   -22.001    -0.037     (0)  
+   CaH[14C]O[18O]O+   1.087e-22   9.974e-23   -21.964   -22.001    -0.037     (0)  
+   CaH[14C][18O]O2+   1.087e-22   9.974e-23   -21.964   -22.001    -0.037     (0)  
+   Ca[14C]O2[18O]   1.788e-23   1.791e-23   -22.748   -22.747     0.001     (0)  
+   H[14C]O[18O]2-   1.027e-23   9.399e-24   -22.988   -23.027    -0.039     (0)  
+   H[14C][18O]2O-   1.027e-23   9.399e-24   -22.988   -23.027    -0.039     (0)  
+   H[14C][18O]O[18O]-   1.027e-23   9.399e-24   -22.988   -23.027    -0.039     (0)  
+   [14C]O2[18O]-2   9.173e-24   6.426e-24   -23.037   -23.192    -0.155     (0)  
 [18O](-2)     1.109e-01
    H2[18O]         1.108e-01   1.991e-03    -0.955    -2.701    -1.746     (0)  
-   HCO[18O]O-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
    HCO2[18O]-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
+   HCO[18O]O-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
    HC[18O]O2-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
 [18O](0)      0.000e+00
-   O[18O]          0.000e+00   0.000e+00   -69.670   -69.669     0.001     (0)  
-   [18O]2          0.000e+00   0.000e+00   -72.671   -72.670     0.001     (0)  
+   O[18O]          0.000e+00   0.000e+00   -70.077   -70.076     0.001     (0)  
+   [18O]2          0.000e+00   0.000e+00   -73.078   -73.077     0.001     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
   [13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
-  [13C]H4(g)      -15.33    -18.19   -2.86  [13C]H4
+  [13C]H4(g)      -14.51    -17.37   -2.86  [13C]H4
   [13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
   [13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
-  [14C][18O]2(g)  -22.13    -23.63   -1.50  [14C][18O]2
-  [14C]H4(g)      -28.60    -31.46   -2.86  [14C]H4
-  [14C]O2(g)      -16.76    -18.23   -1.47  [14C]O2
-  [14C]O[18O](g)  -19.14    -20.93   -1.79  [14C]O[18O]
-  [18O]2(g)       -70.38    -72.67   -2.29  [18O]2
+  [14C][18O]2(g)  -22.17    -23.67   -1.50  [14C][18O]2
+  [14C]H4(g)      -27.83    -30.69   -2.86  [14C]H4
+  [14C]O2(g)      -16.80    -18.27   -1.47  [14C]O2
+  [14C]O[18O](g)  -19.18    -20.97   -1.79  [14C]O[18O]
+  [18O]2(g)       -70.79    -73.08   -2.29  [18O]2
   C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
   Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
   Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
   Ca[13C]O3(s)     -1.96      6.24    8.20  Ca[13C]O3
   Ca[13C]O[18O]2(s)  -6.86      0.84    7.69  Ca[13C]O[18O]2
-  Ca[14C][18O]3(s) -23.29    -15.14    8.15  Ca[14C][18O]3
-  Ca[14C]O2[18O](s) -17.44     -9.74    7.70  Ca[14C]O2[18O]
-  Ca[14C]O3(s)    -15.23     -7.04    8.19  Ca[14C]O3
-  Ca[14C]O[18O]2(s) -20.12    -12.44    7.69  Ca[14C]O[18O]2
+  Ca[14C][18O]3(s) -23.33    -15.17    8.15  Ca[14C][18O]3
+  Ca[14C]O2[18O](s) -17.48     -9.77    7.70  Ca[14C]O2[18O]
+  Ca[14C]O3(s)    -15.27     -7.07    8.19  Ca[14C]O3
+  Ca[14C]O[18O]2(s) -20.16    -12.47    7.69  Ca[14C]O[18O]2
   CaC[18O]3(s)     -8.07      0.09    8.16  CaC[18O]3
   CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
   CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
   Calcite          -0.01     -8.49   -8.48  CaCO3
-  CH4(g)          -13.37    -16.23   -2.86  CH4
+  CH4(g)          -12.56    -15.42   -2.86  CH4
   CO2(g)           -1.53     -3.00   -1.47  CO2
   CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-  H2(g)            -9.41    -12.56   -3.15  H2
+  H2(g)            -9.20    -12.35   -3.15  H2
   H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
   H2O(g)           -1.51     -0.00    1.51  H2O
-  O2(g)           -64.38    -67.27   -2.89  O2
-  O[18O](g)       -67.08    -69.97   -2.89  O[18O]
+  O2(g)           -64.78    -67.68   -2.89  O2
+  O[18O](g)       -67.48    -70.38   -2.89  O[18O]
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -25963,38 +25904,38 @@ Calcite                                     5.00e-04
                           CaCO[18O]2(s)     6.21e-09     6.21e-09     1.24e-05
                            CaC[18O]3(s)     4.25e-12     4.25e-12     8.50e-09
                            Ca[13C]O3(s)     5.51e-06     5.51e-06     1.10e-02
-                      Ca[13C]O2[18O](s)     3.39e-08     3.39e-08     6.79e-05
+                      Ca[13C]O2[18O](s)     3.39e-08     3.39e-08     6.78e-05
                       Ca[13C]O[18O]2(s)     6.96e-11     6.96e-11     1.39e-07
-                       Ca[13C][18O]3(s)     4.76e-14     4.76e-14     9.53e-11
-                           Ca[14C]O3(s)     2.73e-19     2.73e-19     5.47e-16
-                      Ca[14C]O2[18O](s)     1.68e-21     1.68e-21     3.37e-18
-                      Ca[14C]O[18O]2(s)     3.45e-24     3.45e-24     6.91e-21
-                       Ca[14C][18O]3(s)     1.01e-27     1.01e-29     2.02e-24
+                       Ca[13C][18O]3(s)     4.76e-14     4.76e-14     9.52e-11
+                           Ca[14C]O3(s)     2.49e-19     2.49e-19     4.99e-16
+                      Ca[14C]O2[18O](s)     1.54e-21     1.54e-21     3.07e-18
+                      Ca[14C]O[18O]2(s)     3.15e-24     3.15e-24     6.30e-21
+                       Ca[14C][18O]3(s)     2.16e-27     1.16e-27     4.31e-24
 
 --------------------------------Isotope Ratios---------------------------------
 
             Isotope Ratio	       Ratio	    Input Units
 
-     R(18O)              	 1.99521e-03	        -4.9837  permil    
-     R(13C)              	 1.11721e-02	       -0.72027  permil    
-     R(14C)              	 5.52295e-16	       0.046968  pmc       
-     R(18O) H2O(l)       	 1.99520e-03	        -4.9852  permil    
-     R(18O) OH-          	 1.92124e-03	        -41.873  permil    
+     R(18O)              	 1.99521e-03	        -4.9833  permil    
+     R(13C)              	 1.11646e-02	        -1.3971  permil    
+     R(14C)              	 5.03991e-16	       0.042861  pmc       
+     R(18O) H2O(l)       	 1.99520e-03	        -4.9848  permil    
+     R(18O) OH-          	 1.92124e-03	        -41.872  permil    
      R(18O) H3O+         	 2.04134e-03	         18.023  permil    
-     R(13C) CO2(aq)      	 1.10922e-02	        -7.8717  permil    
-     R(14C) CO2(aq)      	 5.44412e-16	       0.046298  pmc       
+     R(13C) CO2(aq)      	 1.10847e-02	        -8.5437  permil    
+     R(14C) CO2(aq)      	 4.96798e-16	       0.042249  pmc       
      R(18O) CO2(aq)      	 2.07917e-03	         36.889  permil    
-     R(18O) HCO3-        	 1.99520e-03	        -4.9852  permil    
-     R(13C) HCO3-        	 1.11887e-02	        0.75971  permil    
-     R(14C) HCO3-        	 5.53926e-16	       0.047107  pmc       
-     R(18O) CO3-2        	 1.99520e-03	        -4.9852  permil    
-     R(13C) CO3-2        	 1.11726e-02	       -0.67647  permil    
-     R(14C) CO3-2        	 5.52337e-16	       0.046972  pmc       
-     R(13C) CH4(aq)      	 1.10922e-02	        -7.8717  permil    
-     R(14C) CH4(aq)      	 5.44412e-16	       0.046298  pmc       
-     R(18O) Calcite      	 2.05265e-03	         23.661  permil    
-     R(13C) Calcite      	 1.12109e-02	         2.7419  permil    
-     R(14C) Calcite      	 5.56123e-16	       0.047294  pmc       
+     R(18O) HCO3-        	 1.99520e-03	        -4.9848  permil    
+     R(13C) HCO3-        	 1.11811e-02	       0.081866  permil    
+     R(14C) HCO3-        	 5.05480e-16	       0.042987  pmc       
+     R(18O) CO3-2        	 1.99520e-03	        -4.9848  permil    
+     R(13C) CO3-2        	 1.11651e-02	        -1.3533  permil    
+     R(14C) CO3-2        	 5.04030e-16	       0.042864  pmc       
+     R(13C) CH4(aq)      	 1.10847e-02	        -8.5437  permil    
+     R(14C) CH4(aq)      	 4.96798e-16	       0.042249  pmc       
+     R(18O) Calcite      	 2.05265e-03	         23.662  permil    
+     R(13C) Calcite      	 1.12033e-02	         2.0627  permil    
+     R(14C) Calcite      	 5.07484e-16	       0.043158  pmc       
 
 --------------------------------Isotope Alphas---------------------------------
 
@@ -26005,14 +25946,14 @@ Calcite                                     5.00e-04
 Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
 Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
 Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1   -1.9984e-12             0
+Alpha 18O HCO3-/H2O(l)                            1   -3.8858e-12             0
 Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
 Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1   -1.6673e-09             0
+Alpha 18O CO3-2/H2O(l)                            1   -1.6285e-09             0
 Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
 Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
-Alpha 13C CH4(aq)/CO2(aq)                         1   -7.9936e-12             0
-Alpha 14C CH4(aq)/CO2(aq)                         1   -1.2101e-11             0
+Alpha 13C CH4(aq)/CO2(aq)                         1    -4.996e-12             0
+Alpha 14C CH4(aq)/CO2(aq)                         1   -1.1324e-11             0
 Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
 Alpha 13C Calcite/CO2(aq)                    1.0107        10.641        10.641
 Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
@@ -26023,36 +25964,36 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 
 	C                 5.840e-03   5.823e-03
 	Ca                2.451e-03   2.444e-03
-	[13C]             6.524e-05   6.505e-05
-	[14C]             3.225e-18   3.216e-18
+	[13C]             6.520e-05   6.501e-05
+	[14C]             2.943e-18   2.935e-18
 	[18O]             1.109e-01   1.106e-01
 
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.989      Charge balance
-                                       pe  =  -2.270      Adjusted to redox equilibrium
+                                       pe  =  -2.397      Adjusted to redox equilibrium
                         Activity of water  =   0.998
                  Ionic strength (mol/kgw)  =   7.138e-03
                        Mass of water (kg)  =   9.971e-01
                  Total alkalinity (eq/kg)  =   4.902e-03
                        Total CO2 (mol/kg)  =   5.840e-03
-                         Temperature (�C)  =  25.00
-                  Electrical balance (eq)  =   3.457e-13
+                         Temperature (°C)  =  25.00
+                  Electrical balance (eq)  =   3.431e-13
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
-                               Iterations  =  31
+                               Iterations  =  89
                                   Total H  = 1.110126e+02
                                   Total O  = 5.540996e+01
 
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm�/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
    H3O+            1.111e-07   1.027e-07    -6.954    -6.989    -0.034      0.00
    OH-             1.063e-07   9.713e-08    -6.973    -7.013    -0.039     (0)  
    H2O             5.556e+01   9.980e-01     1.745    -0.001     0.000     18.07
-C(-4)         4.447e-17
-   CH4             4.447e-17   4.454e-17   -16.352   -16.351     0.001     (0)  
+C(-4)         4.625e-16
+   CH4             4.625e-16   4.633e-16   -15.335   -15.334     0.001     (0)  
 C(4)          5.840e-03
    HCO3-           4.703e-03   4.303e-03    -2.328    -2.366    -0.039     (0)  
    CO2             9.958e-04   9.974e-04    -3.002    -3.001     0.001     (0)  
@@ -26064,11 +26005,11 @@ C(4)          5.840e-03
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CO3-2           2.801e-06   1.962e-06    -5.553    -5.707    -0.155     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-   HC[18O]2O-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HCO[18O]2-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
+   HC[18O]2O-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    CO2[18O]-2      1.677e-08   1.175e-08    -7.776    -7.930    -0.155     (0)  
 Ca            2.451e-03
@@ -26077,102 +26018,102 @@ Ca            2.451e-03
    CaCO3           5.460e-06   5.469e-06    -5.263    -5.262     0.001     (0)  
    CaH[13C]O3+     1.111e-06   1.019e-06    -5.954    -5.992    -0.037     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   Ca[13C]O3       6.101e-08   6.111e-08    -7.215    -7.214     0.001     (0)  
+   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   Ca[13C]O3       6.097e-08   6.107e-08    -7.215    -7.214     0.001     (0)  
    CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-H(0)          5.185e-13
-   H2              2.593e-13   2.597e-13   -12.586   -12.586     0.001     (0)  
+H(0)          9.312e-13
+   H2              4.656e-13   4.664e-13   -12.332   -12.331     0.001     (0)  
 O(0)          0.000e+00
-   O2              0.000e+00   0.000e+00   -67.211   -67.211     0.001     (0)  
-   O[18O]          0.000e+00   0.000e+00   -69.610   -69.610     0.001     (0)  
-[13C](-4)     4.932e-19
-   [13C]H4         4.932e-19   4.941e-19   -18.307   -18.306     0.001     (0)  
-[13C](4)      6.524e-05
-   H[13C]O3-       5.262e-05   4.814e-05    -4.279    -4.317    -0.039     (0)  
-   [13C]O2         1.105e-05   1.106e-05    -4.957    -4.956     0.001     (0)  
+   O2              0.000e+00   0.000e+00   -67.720   -67.719     0.001     (0)  
+   O[18O]          0.000e+00   0.000e+00   -70.119   -70.118     0.001     (0)  
+[13C](-4)     5.127e-18
+   [13C]H4         5.127e-18   5.135e-18   -17.290   -17.289     0.001     (0)  
+[13C](4)      6.520e-05
+   H[13C]O3-       5.259e-05   4.811e-05    -4.279    -4.318    -0.039     (0)  
+   [13C]O2         1.104e-05   1.106e-05    -4.957    -4.956     0.001     (0)  
    CaH[13C]O3+     1.111e-06   1.019e-06    -5.954    -5.992    -0.037     (0)  
-   H[13C]O2[18O]-   1.050e-07   9.606e-08    -6.979    -7.017    -0.039     (0)  
-   H[13C]O[18O]O-   1.050e-07   9.606e-08    -6.979    -7.017    -0.039     (0)  
-   H[13C][18O]O2-   1.050e-07   9.606e-08    -6.979    -7.017    -0.039     (0)  
-   Ca[13C]O3       6.101e-08   6.111e-08    -7.215    -7.214     0.001     (0)  
-   [13C]O[18O]     4.593e-08   4.601e-08    -7.338    -7.337     0.001     (0)  
-   [13C]O3-2       3.130e-08   2.192e-08    -7.505    -7.659    -0.155     (0)  
-   CaH[13C][18O]O2+   2.217e-09   2.034e-09    -8.654    -8.692    -0.037     (0)  
-   CaH[13C]O2[18O]+   2.217e-09   2.034e-09    -8.654    -8.692    -0.037     (0)  
-   CaH[13C]O[18O]O+   2.217e-09   2.034e-09    -8.654    -8.692    -0.037     (0)  
-   Ca[13C]O2[18O]   3.652e-10   3.658e-10    -9.438    -9.437     0.001     (0)  
-   H[13C][18O]O[18O]-   2.095e-10   1.917e-10    -9.679    -9.717    -0.039     (0)  
-   H[13C]O[18O]2-   2.095e-10   1.917e-10    -9.679    -9.717    -0.039     (0)  
-   H[13C][18O]2O-   2.095e-10   1.917e-10    -9.679    -9.717    -0.039     (0)  
-   [13C]O2[18O]-2   1.873e-10   1.312e-10    -9.727    -9.882    -0.155     (0)  
-[14C](-4)     2.421e-32
-   [14C]H4         2.421e-32   2.425e-32   -31.616   -31.615     0.001     (0)  
-[14C](4)      3.225e-18
-   H[14C]O3-       2.605e-18   2.384e-18   -17.584   -17.623    -0.039     (0)  
-   [14C]O2         5.421e-19   5.430e-19   -18.266   -18.265     0.001     (0)  
-   CaH[14C]O3+     5.502e-20   5.047e-20   -19.260   -19.297    -0.037     (0)  
-   H[14C][18O]O2-   5.198e-21   4.756e-21   -20.284   -20.323    -0.039     (0)  
-   H[14C]O2[18O]-   5.198e-21   4.756e-21   -20.284   -20.323    -0.039     (0)  
-   H[14C]O[18O]O-   5.198e-21   4.756e-21   -20.284   -20.323    -0.039     (0)  
-   Ca[14C]O3       3.016e-21   3.021e-21   -20.521   -20.520     0.001     (0)  
-   [14C]O[18O]     2.254e-21   2.258e-21   -20.647   -20.646     0.001     (0)  
-   [14C]O3-2       1.547e-21   1.084e-21   -20.810   -20.965    -0.155     (0)  
-   CaH[14C]O[18O]O+   1.098e-22   1.007e-22   -21.960   -21.997    -0.037     (0)  
-   CaH[14C]O2[18O]+   1.098e-22   1.007e-22   -21.960   -21.997    -0.037     (0)  
-   CaH[14C][18O]O2+   1.098e-22   1.007e-22   -21.960   -21.997    -0.037     (0)  
-   Ca[14C]O2[18O]   1.805e-23   1.808e-23   -22.743   -22.743     0.001     (0)  
-   H[14C][18O]O[18O]-   1.037e-23   9.488e-24   -22.984   -23.023    -0.039     (0)  
-   H[14C][18O]2O-   1.037e-23   9.488e-24   -22.984   -23.023    -0.039     (0)  
-   H[14C]O[18O]2-   1.037e-23   9.488e-24   -22.984   -23.023    -0.039     (0)  
-   [14C]O2[18O]-2   9.261e-24   6.488e-24   -23.033   -23.188    -0.155     (0)  
+   H[13C]O2[18O]-   1.049e-07   9.599e-08    -6.979    -7.018    -0.039     (0)  
+   H[13C]O[18O]O-   1.049e-07   9.599e-08    -6.979    -7.018    -0.039     (0)  
+   H[13C][18O]O2-   1.049e-07   9.599e-08    -6.979    -7.018    -0.039     (0)  
+   Ca[13C]O3       6.097e-08   6.107e-08    -7.215    -7.214     0.001     (0)  
+   [13C]O[18O]     4.590e-08   4.598e-08    -7.338    -7.337     0.001     (0)  
+   [13C]O3-2       3.127e-08   2.191e-08    -7.505    -7.659    -0.155     (0)  
+   CaH[13C]O2[18O]+   2.216e-09   2.033e-09    -8.654    -8.692    -0.037     (0)  
+   CaH[13C]O[18O]O+   2.216e-09   2.033e-09    -8.654    -8.692    -0.037     (0)  
+   CaH[13C][18O]O2+   2.216e-09   2.033e-09    -8.654    -8.692    -0.037     (0)  
+   Ca[13C]O2[18O]   3.649e-10   3.655e-10    -9.438    -9.437     0.001     (0)  
+   H[13C]O[18O]2-   2.094e-10   1.915e-10    -9.679    -9.718    -0.039     (0)  
+   H[13C][18O]2O-   2.094e-10   1.915e-10    -9.679    -9.718    -0.039     (0)  
+   H[13C][18O]O[18O]-   2.094e-10   1.915e-10    -9.679    -9.718    -0.039     (0)  
+   [13C]O2[18O]-2   1.872e-10   1.311e-10    -9.728    -9.882    -0.155     (0)  
+[14C](-4)     2.298e-31
+   [14C]H4         2.298e-31   2.302e-31   -30.639   -30.638     0.001     (0)  
+[14C](4)      2.943e-18
+   H[14C]O3-       2.377e-18   2.175e-18   -17.624   -17.663    -0.039     (0)  
+   [14C]O2         4.947e-19   4.955e-19   -18.306   -18.305     0.001     (0)  
+   CaH[14C]O3+     5.020e-20   4.605e-20   -19.299   -19.337    -0.037     (0)  
+   H[14C]O2[18O]-   4.744e-21   4.340e-21   -20.324   -20.363    -0.039     (0)  
+   H[14C]O[18O]O-   4.744e-21   4.340e-21   -20.324   -20.363    -0.039     (0)  
+   H[14C][18O]O2-   4.744e-21   4.340e-21   -20.324   -20.363    -0.039     (0)  
+   Ca[14C]O3       2.752e-21   2.757e-21   -20.560   -20.560     0.001     (0)  
+   [14C]O[18O]     2.057e-21   2.061e-21   -20.687   -20.686     0.001     (0)  
+   [14C]O3-2       1.412e-21   9.891e-22   -20.850   -21.005    -0.155     (0)  
+   CaH[14C]O2[18O]+   1.002e-22   9.189e-23   -21.999   -22.037    -0.037     (0)  
+   CaH[14C]O[18O]O+   1.002e-22   9.189e-23   -21.999   -22.037    -0.037     (0)  
+   CaH[14C][18O]O2+   1.002e-22   9.189e-23   -21.999   -22.037    -0.037     (0)  
+   Ca[14C]O2[18O]   1.647e-23   1.650e-23   -22.783   -22.782     0.001     (0)  
+   H[14C]O[18O]2-   9.464e-24   8.659e-24   -23.024   -23.063    -0.039     (0)  
+   H[14C][18O]2O-   9.464e-24   8.659e-24   -23.024   -23.063    -0.039     (0)  
+   H[14C][18O]O[18O]-   9.464e-24   8.659e-24   -23.024   -23.063    -0.039     (0)  
+   [14C]O2[18O]-2   8.451e-24   5.920e-24   -23.073   -23.228    -0.155     (0)  
 [18O](-2)     1.109e-01
    H2[18O]         1.108e-01   1.991e-03    -0.955    -2.701    -1.746     (0)  
-   HCO[18O]O-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
    HCO2[18O]-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
+   HCO[18O]O-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
    HC[18O]O2-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
 [18O](0)      0.000e+00
-   O[18O]          0.000e+00   0.000e+00   -69.610   -69.610     0.001     (0)  
-   [18O]2          0.000e+00   0.000e+00   -72.611   -72.611     0.001     (0)  
+   O[18O]          0.000e+00   0.000e+00   -70.119   -70.118     0.001     (0)  
+   [18O]2          0.000e+00   0.000e+00   -73.120   -73.119     0.001     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
   [13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
-  [13C]H4(g)      -15.45    -18.31   -2.86  [13C]H4
+  [13C]H4(g)      -14.43    -17.29   -2.86  [13C]H4
   [13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
   [13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
-  [14C][18O]2(g)  -22.16    -23.67   -1.50  [14C][18O]2
-  [14C]H4(g)      -28.76    -31.62   -2.86  [14C]H4
-  [14C]O2(g)      -16.80    -18.27   -1.47  [14C]O2
-  [14C]O[18O](g)  -19.18    -20.97   -1.79  [14C]O[18O]
-  [18O]2(g)       -70.32    -72.61   -2.29  [18O]2
+  [14C][18O]2(g)  -22.20    -23.70   -1.50  [14C][18O]2
+  [14C]H4(g)      -27.78    -30.64   -2.86  [14C]H4
+  [14C]O2(g)      -16.84    -18.30   -1.47  [14C]O2
+  [14C]O[18O](g)  -19.22    -21.00   -1.79  [14C]O[18O]
+  [18O]2(g)       -70.83    -73.12   -2.29  [18O]2
   C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
   Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
   Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
   Ca[13C]O3(s)     -1.96      6.24    8.20  Ca[13C]O3
   Ca[13C]O[18O]2(s)  -6.86      0.84    7.69  Ca[13C]O[18O]2
-  Ca[14C][18O]3(s) -23.33    -15.17    8.15  Ca[14C][18O]3
-  Ca[14C]O2[18O](s) -17.47     -9.77    7.70  Ca[14C]O2[18O]
-  Ca[14C]O3(s)    -15.26     -7.07    8.19  Ca[14C]O3
-  Ca[14C]O[18O]2(s) -20.16    -12.47    7.69  Ca[14C]O[18O]2
+  Ca[14C][18O]3(s) -23.37    -15.21    8.15  Ca[14C][18O]3
+  Ca[14C]O2[18O](s) -17.51     -9.81    7.70  Ca[14C]O2[18O]
+  Ca[14C]O3(s)    -15.30     -7.11    8.19  Ca[14C]O3
+  Ca[14C]O[18O]2(s) -20.20    -12.51    7.69  Ca[14C]O[18O]2
   CaC[18O]3(s)     -8.07      0.09    8.16  CaC[18O]3
   CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
   CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
   Calcite          -0.01     -8.49   -8.48  CaCO3
-  CH4(g)          -13.49    -16.35   -2.86  CH4
+  CH4(g)          -12.47    -15.33   -2.86  CH4
   CO2(g)           -1.53     -3.00   -1.47  CO2
   CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-  H2(g)            -9.44    -12.59   -3.15  H2
+  H2(g)            -9.18    -12.33   -3.15  H2
   H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
   H2O(g)           -1.51     -0.00    1.51  H2O
-  O2(g)           -64.32    -67.21   -2.89  O2
-  O[18O](g)       -67.02    -69.91   -2.89  O[18O]
+  O2(g)           -64.83    -67.72   -2.89  O2
+  O[18O](g)       -67.53    -70.42   -2.89  O[18O]
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -26196,6 +26137,12 @@ Beginning of batch-reaction calculations.
 
 Reaction step 1.
 
+WARNING: Maximum iterations exceeded, 100
+
+WARNING: Numerical method failed with this set of convergence parameters.
+
+WARNING: Trying reduced tolerance 1e-16 ...
+
 Using solution 1.	Solution after simulation 100.
 Using solid solution assemblage 1.	With [14C]
 Using reaction 1.	
@@ -26241,36 +26188,36 @@ Calcite                                     5.00e-04
                            Ca[13C]O3(s)     5.51e-06     5.51e-06     1.10e-02
                       Ca[13C]O2[18O](s)     3.39e-08     3.39e-08     6.78e-05
                       Ca[13C]O[18O]2(s)     6.96e-11     6.96e-11     1.39e-07
-                       Ca[13C][18O]3(s)     4.76e-14     4.76e-14     9.53e-11
-                           Ca[14C]O3(s)     2.52e-19     2.52e-19     5.04e-16
-                      Ca[14C]O2[18O](s)     1.55e-21     1.55e-21     3.10e-18
-                      Ca[14C]O[18O]2(s)     3.18e-24     3.18e-24     6.36e-21
-                       Ca[14C][18O]3(s)     1.01e-27     1.01e-29     2.02e-24
+                       Ca[13C][18O]3(s)     4.76e-14     4.76e-14     9.52e-11
+                           Ca[14C]O3(s)     2.30e-19     2.30e-19     4.59e-16
+                      Ca[14C]O2[18O](s)     1.41e-21     1.41e-21     2.83e-18
+                      Ca[14C]O[18O]2(s)     2.90e-24     2.90e-24     5.81e-21
+                       Ca[14C][18O]3(s)     1.99e-27     9.87e-28     3.97e-24
 
 --------------------------------Isotope Ratios---------------------------------
 
             Isotope Ratio	       Ratio	    Input Units
 
-     R(18O)              	 1.99521e-03	        -4.9835  permil    
-     R(13C)              	 1.11716e-02	       -0.77269  permil    
-     R(14C)              	 5.08789e-16	       0.043269  pmc       
-     R(18O) H2O(l)       	 1.99520e-03	         -4.985  permil    
-     R(18O) OH-          	 1.92124e-03	        -41.873  permil    
+     R(18O)              	 1.99521e-03	        -4.9832  permil    
+     R(13C)              	 1.11646e-02	        -1.3964  permil    
+     R(14C)              	 4.64291e-16	       0.039484  pmc       
+     R(18O) H2O(l)       	 1.99520e-03	        -4.9847  permil    
+     R(18O) OH-          	 1.92124e-03	        -41.872  permil    
      R(18O) H3O+         	 2.04134e-03	         18.023  permil    
-     R(13C) CO2(aq)      	 1.10916e-02	        -7.9237  permil    
-     R(14C) CO2(aq)      	 5.01527e-16	       0.042651  pmc       
-     R(18O) CO2(aq)      	 2.07917e-03	         36.889  permil    
-     R(18O) HCO3-        	 1.99520e-03	         -4.985  permil    
-     R(13C) HCO3-        	 1.11881e-02	         0.7072  permil    
-     R(14C) HCO3-        	 5.10292e-16	       0.043396  pmc       
-     R(18O) CO3-2        	 1.99520e-03	         -4.985  permil    
-     R(13C) CO3-2        	 1.11721e-02	        -0.7289  permil    
-     R(14C) CO3-2        	 5.08828e-16	       0.043272  pmc       
-     R(13C) CH4(aq)      	 1.10916e-02	        -7.9237  permil    
-     R(14C) CH4(aq)      	 5.01527e-16	       0.042651  pmc       
-     R(18O) Calcite      	 2.05265e-03	         23.661  permil    
-     R(13C) Calcite      	 1.12103e-02	         2.6893  permil    
-     R(14C) Calcite      	 5.12315e-16	       0.043568  pmc       
+     R(13C) CO2(aq)      	 1.10847e-02	         -8.543  permil    
+     R(14C) CO2(aq)      	 4.57664e-16	       0.038921  pmc       
+     R(18O) CO2(aq)      	 2.07917e-03	          36.89  permil    
+     R(18O) HCO3-        	 1.99520e-03	        -4.9847  permil    
+     R(13C) HCO3-        	 1.11811e-02	       0.082589  permil    
+     R(14C) HCO3-        	 4.65662e-16	       0.039601  pmc       
+     R(18O) CO3-2        	 1.99520e-03	        -4.9847  permil    
+     R(13C) CO3-2        	 1.11651e-02	        -1.3526  permil    
+     R(14C) CO3-2        	 4.64327e-16	       0.039487  pmc       
+     R(13C) CH4(aq)      	 1.10847e-02	         -8.543  permil    
+     R(14C) CH4(aq)      	 4.57664e-16	       0.038921  pmc       
+     R(18O) Calcite      	 2.05265e-03	         23.662  permil    
+     R(13C) Calcite      	 1.12033e-02	         2.0634  permil    
+     R(14C) Calcite      	 4.67509e-16	       0.039758  pmc       
 
 --------------------------------Isotope Alphas---------------------------------
 
@@ -26281,14 +26228,14 @@ Calcite                                     5.00e-04
 Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
 Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
 Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1   -2.2204e-13             0
+Alpha 18O HCO3-/H2O(l)                            1   -4.5519e-12             0
 Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
 Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1   -1.6178e-09             0
+Alpha 18O CO3-2/H2O(l)                            1   -1.6439e-09             0
 Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
 Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
-Alpha 13C CH4(aq)/CO2(aq)                         1   -9.4369e-12             0
-Alpha 14C CH4(aq)/CO2(aq)                         1   -1.7319e-11             0
+Alpha 13C CH4(aq)/CO2(aq)                         1    8.2157e-12             0
+Alpha 14C CH4(aq)/CO2(aq)                         1    1.6431e-11             0
 Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
 Alpha 13C Calcite/CO2(aq)                    1.0107        10.641        10.641
 Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
@@ -26299,43 +26246,43 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 
 	C                 5.840e-03   5.823e-03
 	Ca                2.451e-03   2.444e-03
-	[13C]             6.524e-05   6.505e-05
-	[14C]             2.971e-18   2.963e-18
+	[13C]             6.520e-05   6.501e-05
+	[14C]             2.711e-18   2.703e-18
 	[18O]             1.109e-01   1.106e-01
 
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.989      Charge balance
-                                       pe  =  -2.299      Adjusted to redox equilibrium
+                                       pe  =  -2.397      Adjusted to redox equilibrium
                         Activity of water  =   0.998
                  Ionic strength (mol/kgw)  =   7.138e-03
                        Mass of water (kg)  =   9.971e-01
                  Total alkalinity (eq/kg)  =   4.902e-03
                        Total CO2 (mol/kg)  =   5.840e-03
-                         Temperature (�C)  =  25.00
-                  Electrical balance (eq)  =   3.457e-13
+                         Temperature (°C)  =  25.00
+                  Electrical balance (eq)  =   3.431e-13
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
-                               Iterations  =  31
+                               Iterations  = 149 (250 overall)
                                   Total H  = 1.110126e+02
                                   Total O  = 5.540996e+01
 
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm�/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
    H3O+            1.111e-07   1.027e-07    -6.954    -6.989    -0.034      0.00
    OH-             1.063e-07   9.713e-08    -6.973    -7.013    -0.039     (0)  
    H2O             5.556e+01   9.980e-01     1.745    -0.001     0.000     18.07
-C(-4)         7.536e-17
-   CH4             7.536e-17   7.548e-17   -16.123   -16.122     0.001     (0)  
+C(-4)         4.613e-16
+   CH4             4.613e-16   4.621e-16   -15.336   -15.335     0.001     (0)  
 C(4)          5.840e-03
    HCO3-           4.703e-03   4.303e-03    -2.328    -2.366    -0.039     (0)  
    CO2             9.958e-04   9.974e-04    -3.002    -3.001     0.001     (0)  
    CaHCO3+         9.932e-05   9.111e-05    -4.003    -4.040    -0.037     (0)  
+   HCO2[18O]-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
    HCO[18O]O-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
    HC[18O]O2-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
-   HCO2[18O]-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
    CaCO3           5.460e-06   5.469e-06    -5.263    -5.262     0.001     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CO3-2           2.801e-06   1.962e-06    -5.553    -5.707    -0.155     (0)  
@@ -26343,8 +26290,8 @@ C(4)          5.840e-03
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-   HC[18O]2O-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HCO[18O]2-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
+   HC[18O]2O-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    CO2[18O]-2      1.677e-08   1.175e-08    -7.776    -7.930    -0.155     (0)  
 Ca            2.451e-03
@@ -26353,102 +26300,102 @@ Ca            2.451e-03
    CaCO3           5.460e-06   5.469e-06    -5.263    -5.262     0.001     (0)  
    CaH[13C]O3+     1.111e-06   1.019e-06    -5.954    -5.992    -0.037     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   Ca[13C]O3       6.100e-08   6.110e-08    -7.215    -7.214     0.001     (0)  
+   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   Ca[13C]O3       6.097e-08   6.107e-08    -7.215    -7.214     0.001     (0)  
    CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-H(0)          5.916e-13
-   H2              2.958e-13   2.963e-13   -12.529   -12.528     0.001     (0)  
+H(0)          9.306e-13
+   H2              4.653e-13   4.661e-13   -12.332   -12.332     0.001     (0)  
 O(0)          0.000e+00
-   O2              0.000e+00   0.000e+00   -67.326   -67.325     0.001     (0)  
-   O[18O]          0.000e+00   0.000e+00   -69.725   -69.724     0.001     (0)  
-[13C](-4)     8.358e-19
-   [13C]H4         8.358e-19   8.372e-19   -18.078   -18.077     0.001     (0)  
-[13C](4)      6.524e-05
-   H[13C]O3-       5.262e-05   4.814e-05    -4.279    -4.317    -0.039     (0)  
+   O2              0.000e+00   0.000e+00   -67.719   -67.719     0.001     (0)  
+   O[18O]          0.000e+00   0.000e+00   -70.118   -70.118     0.001     (0)  
+[13C](-4)     5.114e-18
+   [13C]H4         5.114e-18   5.122e-18   -17.291   -17.291     0.001     (0)  
+[13C](4)      6.520e-05
+   H[13C]O3-       5.259e-05   4.811e-05    -4.279    -4.318    -0.039     (0)  
    [13C]O2         1.104e-05   1.106e-05    -4.957    -4.956     0.001     (0)  
    CaH[13C]O3+     1.111e-06   1.019e-06    -5.954    -5.992    -0.037     (0)  
-   H[13C]O[18O]O-   1.050e-07   9.605e-08    -6.979    -7.017    -0.039     (0)  
-   H[13C][18O]O2-   1.050e-07   9.605e-08    -6.979    -7.017    -0.039     (0)  
-   H[13C]O2[18O]-   1.050e-07   9.605e-08    -6.979    -7.017    -0.039     (0)  
-   Ca[13C]O3       6.100e-08   6.110e-08    -7.215    -7.214     0.001     (0)  
-   [13C]O[18O]     4.593e-08   4.600e-08    -7.338    -7.337     0.001     (0)  
-   [13C]O3-2       3.129e-08   2.192e-08    -7.505    -7.659    -0.155     (0)  
-   CaH[13C]O2[18O]+   2.217e-09   2.034e-09    -8.654    -8.692    -0.037     (0)  
-   CaH[13C]O[18O]O+   2.217e-09   2.034e-09    -8.654    -8.692    -0.037     (0)  
-   CaH[13C][18O]O2+   2.217e-09   2.034e-09    -8.654    -8.692    -0.037     (0)  
-   Ca[13C]O2[18O]   3.651e-10   3.657e-10    -9.438    -9.437     0.001     (0)  
-   H[13C][18O]O[18O]-   2.095e-10   1.916e-10    -9.679    -9.717    -0.039     (0)  
-   H[13C]O[18O]2-   2.095e-10   1.916e-10    -9.679    -9.717    -0.039     (0)  
-   H[13C][18O]2O-   2.095e-10   1.916e-10    -9.679    -9.717    -0.039     (0)  
-   [13C]O2[18O]-2   1.873e-10   1.312e-10    -9.727    -9.882    -0.155     (0)  
-[14C](-4)     3.779e-32
-   [14C]H4         3.779e-32   3.786e-32   -31.423   -31.422     0.001     (0)  
-[14C](4)      2.971e-18
-   H[14C]O3-       2.400e-18   2.196e-18   -17.620   -17.658    -0.039     (0)  
-   [14C]O2         4.994e-19   5.002e-19   -18.302   -18.301     0.001     (0)  
-   CaH[14C]O3+     5.068e-20   4.649e-20   -19.295   -19.333    -0.037     (0)  
-   H[14C][18O]O2-   4.789e-21   4.381e-21   -20.320   -20.358    -0.039     (0)  
-   H[14C]O2[18O]-   4.789e-21   4.381e-21   -20.320   -20.358    -0.039     (0)  
-   H[14C]O[18O]O-   4.789e-21   4.381e-21   -20.320   -20.358    -0.039     (0)  
-   Ca[14C]O3       2.778e-21   2.783e-21   -20.556   -20.555     0.001     (0)  
-   [14C]O[18O]     2.077e-21   2.080e-21   -20.683   -20.682     0.001     (0)  
-   [14C]O3-2       1.425e-21   9.985e-22   -20.846   -21.001    -0.155     (0)  
-   CaH[14C]O[18O]O+   1.011e-22   9.276e-23   -21.995   -22.033    -0.037     (0)  
-   CaH[14C]O2[18O]+   1.011e-22   9.276e-23   -21.995   -22.033    -0.037     (0)  
-   CaH[14C][18O]O2+   1.011e-22   9.276e-23   -21.995   -22.033    -0.037     (0)  
-   Ca[14C]O2[18O]   1.663e-23   1.666e-23   -22.779   -22.778     0.001     (0)  
-   H[14C][18O]2O-   9.554e-24   8.741e-24   -23.020   -23.058    -0.039     (0)  
-   H[14C]O[18O]2-   9.554e-24   8.741e-24   -23.020   -23.058    -0.039     (0)  
-   H[14C][18O]O[18O]-   9.554e-24   8.741e-24   -23.020   -23.058    -0.039     (0)  
-   [14C]O2[18O]-2   8.531e-24   5.977e-24   -23.069   -23.224    -0.155     (0)  
+   H[13C]O2[18O]-   1.049e-07   9.599e-08    -6.979    -7.018    -0.039     (0)  
+   H[13C]O[18O]O-   1.049e-07   9.599e-08    -6.979    -7.018    -0.039     (0)  
+   H[13C][18O]O2-   1.049e-07   9.599e-08    -6.979    -7.018    -0.039     (0)  
+   Ca[13C]O3       6.097e-08   6.107e-08    -7.215    -7.214     0.001     (0)  
+   [13C]O[18O]     4.590e-08   4.598e-08    -7.338    -7.337     0.001     (0)  
+   [13C]O3-2       3.127e-08   2.191e-08    -7.505    -7.659    -0.155     (0)  
+   CaH[13C]O2[18O]+   2.216e-09   2.033e-09    -8.654    -8.692    -0.037     (0)  
+   CaH[13C]O[18O]O+   2.216e-09   2.033e-09    -8.654    -8.692    -0.037     (0)  
+   CaH[13C][18O]O2+   2.216e-09   2.033e-09    -8.654    -8.692    -0.037     (0)  
+   Ca[13C]O2[18O]   3.649e-10   3.655e-10    -9.438    -9.437     0.001     (0)  
+   H[13C]O[18O]2-   2.094e-10   1.915e-10    -9.679    -9.718    -0.039     (0)  
+   H[13C][18O]2O-   2.094e-10   1.915e-10    -9.679    -9.718    -0.039     (0)  
+   H[13C][18O]O[18O]-   2.094e-10   1.915e-10    -9.679    -9.718    -0.039     (0)  
+   [13C]O2[18O]-2   1.872e-10   1.311e-10    -9.728    -9.882    -0.155     (0)  
+[14C](-4)     2.111e-31
+   [14C]H4         2.111e-31   2.115e-31   -30.675   -30.675     0.001     (0)  
+[14C](4)      2.711e-18
+   H[14C]O3-       2.190e-18   2.004e-18   -17.660   -17.698    -0.039     (0)  
+   [14C]O2         4.557e-19   4.565e-19   -18.341   -18.341     0.001     (0)  
+   CaH[14C]O3+     4.625e-20   4.243e-20   -19.335   -19.372    -0.037     (0)  
+   H[14C]O2[18O]-   4.370e-21   3.998e-21   -20.360   -20.398    -0.039     (0)  
+   H[14C]O[18O]O-   4.370e-21   3.998e-21   -20.360   -20.398    -0.039     (0)  
+   H[14C][18O]O2-   4.370e-21   3.998e-21   -20.360   -20.398    -0.039     (0)  
+   Ca[14C]O3       2.535e-21   2.540e-21   -20.596   -20.595     0.001     (0)  
+   [14C]O[18O]     1.895e-21   1.898e-21   -20.722   -20.722     0.001     (0)  
+   [14C]O3-2       1.301e-21   9.112e-22   -20.886   -21.040    -0.155     (0)  
+   CaH[14C]O2[18O]+   9.228e-23   8.465e-23   -22.035   -22.072    -0.037     (0)  
+   CaH[14C]O[18O]O+   9.228e-23   8.465e-23   -22.035   -22.072    -0.037     (0)  
+   CaH[14C][18O]O2+   9.228e-23   8.465e-23   -22.035   -22.072    -0.037     (0)  
+   Ca[14C]O2[18O]   1.518e-23   1.520e-23   -22.819   -22.818     0.001     (0)  
+   H[14C]O[18O]2-   8.719e-24   7.977e-24   -23.060   -23.098    -0.039     (0)  
+   H[14C][18O]2O-   8.719e-24   7.977e-24   -23.060   -23.098    -0.039     (0)  
+   H[14C][18O]O[18O]-   8.719e-24   7.977e-24   -23.060   -23.098    -0.039     (0)  
+   [14C]O2[18O]-2   7.785e-24   5.454e-24   -23.109   -23.263    -0.155     (0)  
 [18O](-2)     1.109e-01
    H2[18O]         1.108e-01   1.991e-03    -0.955    -2.701    -1.746     (0)  
-   HCO[18O]O-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
    HCO2[18O]-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
+   HCO[18O]O-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
    HC[18O]O2-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
 [18O](0)      0.000e+00
-   O[18O]          0.000e+00   0.000e+00   -69.725   -69.724     0.001     (0)  
-   [18O]2          0.000e+00   0.000e+00   -72.726   -72.725     0.001     (0)  
+   O[18O]          0.000e+00   0.000e+00   -70.118   -70.118     0.001     (0)  
+   [18O]2          0.000e+00   0.000e+00   -73.119   -73.119     0.001     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
   [13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
-  [13C]H4(g)      -15.22    -18.08   -2.86  [13C]H4
+  [13C]H4(g)      -14.43    -17.29   -2.86  [13C]H4
   [13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
   [13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
-  [14C][18O]2(g)  -22.20    -23.70   -1.50  [14C][18O]2
-  [14C]H4(g)      -28.56    -31.42   -2.86  [14C]H4
-  [14C]O2(g)      -16.83    -18.30   -1.47  [14C]O2
-  [14C]O[18O](g)  -19.21    -21.00   -1.79  [14C]O[18O]
-  [18O]2(g)       -70.43    -72.73   -2.29  [18O]2
+  [14C][18O]2(g)  -22.24    -23.74   -1.50  [14C][18O]2
+  [14C]H4(g)      -27.81    -30.67   -2.86  [14C]H4
+  [14C]O2(g)      -16.87    -18.34   -1.47  [14C]O2
+  [14C]O[18O](g)  -19.25    -21.04   -1.79  [14C]O[18O]
+  [18O]2(g)       -70.83    -73.12   -2.29  [18O]2
   C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
   Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
   Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
   Ca[13C]O3(s)     -1.96      6.24    8.20  Ca[13C]O3
   Ca[13C]O[18O]2(s)  -6.86      0.84    7.69  Ca[13C]O[18O]2
-  Ca[14C][18O]3(s) -23.36    -15.21    8.15  Ca[14C][18O]3
-  Ca[14C]O2[18O](s) -17.51     -9.81    7.70  Ca[14C]O2[18O]
-  Ca[14C]O3(s)    -15.30     -7.11    8.19  Ca[14C]O3
-  Ca[14C]O[18O]2(s) -20.20    -12.51    7.69  Ca[14C]O[18O]2
+  Ca[14C][18O]3(s) -23.40    -15.25    8.15  Ca[14C][18O]3
+  Ca[14C]O2[18O](s) -17.55     -9.85    7.70  Ca[14C]O2[18O]
+  Ca[14C]O3(s)    -15.34     -7.15    8.19  Ca[14C]O3
+  Ca[14C]O[18O]2(s) -20.24    -12.55    7.69  Ca[14C]O[18O]2
   CaC[18O]3(s)     -8.07      0.09    8.16  CaC[18O]3
   CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
   CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
   Calcite          -0.01     -8.49   -8.48  CaCO3
-  CH4(g)          -13.26    -16.12   -2.86  CH4
+  CH4(g)          -12.48    -15.34   -2.86  CH4
   CO2(g)           -1.53     -3.00   -1.47  CO2
   CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-  H2(g)            -9.38    -12.53   -3.15  H2
+  H2(g)            -9.18    -12.33   -3.15  H2
   H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
   H2O(g)           -1.51     -0.00    1.51  H2O
-  O2(g)           -64.43    -67.33   -2.89  O2
-  O[18O](g)       -67.13    -70.03   -2.89  O[18O]
+  O2(g)           -64.83    -67.72   -2.89  O2
+  O[18O](g)       -67.53    -70.42   -2.89  O[18O]
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -26523,36 +26470,36 @@ Calcite                                     5.00e-04
                            Ca[13C]O3(s)     5.51e-06     5.51e-06     1.10e-02
                       Ca[13C]O2[18O](s)     3.39e-08     3.39e-08     6.78e-05
                       Ca[13C]O[18O]2(s)     6.96e-11     6.96e-11     1.39e-07
-                       Ca[13C][18O]3(s)     4.76e-14     4.76e-14     9.53e-11
-                           Ca[14C]O3(s)     2.32e-19     2.32e-19     4.64e-16
-                      Ca[14C]O2[18O](s)     1.43e-21     1.43e-21     2.86e-18
-                      Ca[14C]O[18O]2(s)     2.93e-24     2.93e-24     5.86e-21
-                       Ca[14C][18O]3(s)     1.01e-27     1.01e-29     2.02e-24
+                       Ca[13C][18O]3(s)     4.76e-14     4.76e-14     9.52e-11
+                           Ca[14C]O3(s)     2.12e-19     2.12e-19     4.23e-16
+                      Ca[14C]O2[18O](s)     1.30e-21     1.30e-21     2.61e-18
+                      Ca[14C]O[18O]2(s)     2.68e-24     2.67e-24     5.35e-21
+                       Ca[14C][18O]3(s)     1.83e-27     8.30e-28     3.66e-24
 
 --------------------------------Isotope Ratios---------------------------------
 
             Isotope Ratio	       Ratio	    Input Units
 
-     R(18O)              	 1.99521e-03	        -4.9834  permil    
-     R(13C)              	 1.11710e-02	         -0.821  permil    
-     R(14C)              	 4.68710e-16	        0.03986  pmc       
-     R(18O) H2O(l)       	 1.99520e-03	        -4.9849  permil    
+     R(18O)              	 1.99521e-03	        -4.9831  permil    
+     R(13C)              	 1.11646e-02	        -1.3957  permil    
+     R(14C)              	 4.27718e-16	       0.036374  pmc       
+     R(18O) H2O(l)       	 1.99520e-03	        -4.9846  permil    
      R(18O) OH-          	 1.92124e-03	        -41.872  permil    
      R(18O) H3O+         	 2.04134e-03	         18.023  permil    
-     R(13C) CO2(aq)      	 1.10911e-02	        -7.9717  permil    
-     R(14C) CO2(aq)      	 4.62021e-16	       0.039291  pmc       
-     R(18O) CO2(aq)      	 2.07917e-03	         36.889  permil    
-     R(18O) HCO3-        	 1.99520e-03	        -4.9849  permil    
-     R(13C) HCO3-        	 1.11876e-02	        0.65883  permil    
-     R(14C) HCO3-        	 4.70095e-16	       0.039978  pmc       
-     R(18O) CO3-2        	 1.99520e-03	        -4.9849  permil    
-     R(13C) CO3-2        	 1.11715e-02	       -0.77721  permil    
-     R(14C) CO3-2        	 4.68746e-16	       0.039863  pmc       
-     R(13C) CH4(aq)      	 1.10911e-02	        -7.9717  permil    
-     R(14C) CH4(aq)      	 4.62021e-16	       0.039291  pmc       
+     R(13C) CO2(aq)      	 1.10847e-02	        -8.5423  permil    
+     R(14C) CO2(aq)      	 4.21613e-16	       0.035855  pmc       
+     R(18O) CO2(aq)      	 2.07917e-03	          36.89  permil    
+     R(18O) HCO3-        	 1.99520e-03	        -4.9846  permil    
+     R(13C) HCO3-        	 1.11811e-02	       0.083255  permil    
+     R(14C) HCO3-        	 4.28981e-16	       0.036481  pmc       
+     R(18O) CO3-2        	 1.99520e-03	        -4.9846  permil    
+     R(13C) CO3-2        	 1.11651e-02	         -1.352  permil    
+     R(14C) CO3-2        	 4.27751e-16	       0.036377  pmc       
+     R(13C) CH4(aq)      	 1.10847e-02	        -8.5423  permil    
+     R(14C) CH4(aq)      	 4.21613e-16	       0.035855  pmc       
      R(18O) Calcite      	 2.05265e-03	         23.662  permil    
-     R(13C) Calcite      	 1.12097e-02	         2.6408  permil    
-     R(14C) Calcite      	 4.71959e-16	       0.040136  pmc       
+     R(13C) Calcite      	 1.12033e-02	         2.0641  permil    
+     R(14C) Calcite      	 4.30682e-16	       0.036626  pmc       
 
 --------------------------------Isotope Alphas---------------------------------
 
@@ -26563,14 +26510,14 @@ Calcite                                     5.00e-04
 Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
 Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
 Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1    -4.996e-12             0
+Alpha 18O HCO3-/H2O(l)                            1   -7.4385e-12             0
 Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
 Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1   -1.7472e-09             0
+Alpha 18O CO3-2/H2O(l)                            1   -1.6328e-09             0
 Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
 Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
-Alpha 13C CH4(aq)/CO2(aq)                         1   -3.1086e-12             0
-Alpha 14C CH4(aq)/CO2(aq)                         1    2.8866e-12             0
+Alpha 13C CH4(aq)/CO2(aq)                         1    -5.218e-12             0
+Alpha 14C CH4(aq)/CO2(aq)                         1   -2.9976e-12             0
 Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
 Alpha 13C Calcite/CO2(aq)                    1.0107        10.641        10.641
 Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
@@ -26581,52 +26528,52 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 
 	C                 5.840e-03   5.823e-03
 	Ca                2.451e-03   2.444e-03
-	[13C]             6.524e-05   6.505e-05
-	[14C]             2.737e-18   2.729e-18
+	[13C]             6.520e-05   6.501e-05
+	[14C]             2.498e-18   2.490e-18
 	[18O]             1.109e-01   1.106e-01
 
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.989      Charge balance
-                                       pe  =  -2.314      Adjusted to redox equilibrium
+                                       pe  =  -2.411      Adjusted to redox equilibrium
                         Activity of water  =   0.998
                  Ionic strength (mol/kgw)  =   7.138e-03
                        Mass of water (kg)  =   9.971e-01
                  Total alkalinity (eq/kg)  =   4.902e-03
                        Total CO2 (mol/kg)  =   5.840e-03
-                         Temperature (�C)  =  25.00
-                  Electrical balance (eq)  =   3.457e-13
+                         Temperature (°C)  =  25.00
+                  Electrical balance (eq)  =   3.431e-13
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
-                               Iterations  =  36 (137 overall)
+                               Iterations  =  96 (197 overall)
                                   Total H  = 1.110126e+02
                                   Total O  = 5.540996e+01
 
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm�/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
    H3O+            1.111e-07   1.027e-07    -6.954    -6.989    -0.034      0.00
    OH-             1.063e-07   9.713e-08    -6.973    -7.013    -0.039     (0)  
    H2O             5.556e+01   9.980e-01     1.745    -0.001     0.000     18.07
-C(-4)         9.943e-17
-   CH4             9.943e-17   9.959e-17   -16.003   -16.002     0.001     (0)  
+C(-4)         5.956e-16
+   CH4             5.956e-16   5.966e-16   -15.225   -15.224     0.001     (0)  
 C(4)          5.840e-03
    HCO3-           4.703e-03   4.303e-03    -2.328    -2.366    -0.039     (0)  
    CO2             9.958e-04   9.974e-04    -3.002    -3.001     0.001     (0)  
    CaHCO3+         9.932e-05   9.111e-05    -4.003    -4.040    -0.037     (0)  
-   HC[18O]O2-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
    HCO2[18O]-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
    HCO[18O]O-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
+   HC[18O]O2-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
    CaCO3           5.460e-06   5.469e-06    -5.263    -5.262     0.001     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CO3-2           2.801e-06   1.962e-06    -5.553    -5.707    -0.155     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-   HC[18O]2O-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HCO[18O]2-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
+   HC[18O]2O-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    CO2[18O]-2      1.677e-08   1.175e-08    -7.776    -7.930    -0.155     (0)  
 Ca            2.451e-03
@@ -26635,102 +26582,102 @@ Ca            2.451e-03
    CaCO3           5.460e-06   5.469e-06    -5.263    -5.262     0.001     (0)  
    CaH[13C]O3+     1.111e-06   1.019e-06    -5.954    -5.992    -0.037     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   Ca[13C]O3       6.100e-08   6.110e-08    -7.215    -7.214     0.001     (0)  
+   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   Ca[13C]O3       6.097e-08   6.107e-08    -7.215    -7.214     0.001     (0)  
    CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-H(0)          6.341e-13
-   H2              3.170e-13   3.176e-13   -12.499   -12.498     0.001     (0)  
+H(0)          9.920e-13
+   H2              4.960e-13   4.968e-13   -12.305   -12.304     0.001     (0)  
 O(0)          0.000e+00
-   O2              0.000e+00   0.000e+00   -67.386   -67.385     0.001     (0)  
-   O[18O]          0.000e+00   0.000e+00   -69.785   -69.784     0.001     (0)  
-[13C](-4)     1.103e-18
-   [13C]H4         1.103e-18   1.105e-18   -17.958   -17.957     0.001     (0)  
-[13C](4)      6.524e-05
-   H[13C]O3-       5.262e-05   4.814e-05    -4.279    -4.317    -0.039     (0)  
+   O2              0.000e+00   0.000e+00   -67.775   -67.774     0.001     (0)  
+   O[18O]          0.000e+00   0.000e+00   -70.174   -70.173     0.001     (0)  
+[13C](-4)     6.602e-18
+   [13C]H4         6.602e-18   6.613e-18   -17.180   -17.180     0.001     (0)  
+[13C](4)      6.520e-05
+   H[13C]O3-       5.259e-05   4.811e-05    -4.279    -4.318    -0.039     (0)  
    [13C]O2         1.104e-05   1.106e-05    -4.957    -4.956     0.001     (0)  
    CaH[13C]O3+     1.111e-06   1.019e-06    -5.954    -5.992    -0.037     (0)  
-   H[13C][18O]O2-   1.050e-07   9.605e-08    -6.979    -7.018    -0.039     (0)  
-   H[13C]O2[18O]-   1.050e-07   9.605e-08    -6.979    -7.018    -0.039     (0)  
-   H[13C]O[18O]O-   1.050e-07   9.605e-08    -6.979    -7.018    -0.039     (0)  
-   Ca[13C]O3       6.100e-08   6.110e-08    -7.215    -7.214     0.001     (0)  
-   [13C]O[18O]     4.593e-08   4.600e-08    -7.338    -7.337     0.001     (0)  
-   [13C]O3-2       3.129e-08   2.192e-08    -7.505    -7.659    -0.155     (0)  
-   CaH[13C]O[18O]O+   2.217e-09   2.034e-09    -8.654    -8.692    -0.037     (0)  
-   CaH[13C][18O]O2+   2.217e-09   2.034e-09    -8.654    -8.692    -0.037     (0)  
-   CaH[13C]O2[18O]+   2.217e-09   2.034e-09    -8.654    -8.692    -0.037     (0)  
-   Ca[13C]O2[18O]   3.651e-10   3.657e-10    -9.438    -9.437     0.001     (0)  
-   H[13C][18O]O[18O]-   2.095e-10   1.916e-10    -9.679    -9.718    -0.039     (0)  
-   H[13C]O[18O]2-   2.095e-10   1.916e-10    -9.679    -9.718    -0.039     (0)  
-   H[13C][18O]2O-   2.095e-10   1.916e-10    -9.679    -9.718    -0.039     (0)  
-   [13C]O2[18O]-2   1.873e-10   1.312e-10    -9.727    -9.882    -0.155     (0)  
-[14C](-4)     4.594e-32
-   [14C]H4         4.594e-32   4.601e-32   -31.338   -31.337     0.001     (0)  
-[14C](4)      2.737e-18
-   H[14C]O3-       2.211e-18   2.023e-18   -17.655   -17.694    -0.039     (0)  
-   [14C]O2         4.601e-19   4.608e-19   -18.337   -18.336     0.001     (0)  
-   CaH[14C]O3+     4.669e-20   4.283e-20   -19.331   -19.368    -0.037     (0)  
-   H[14C][18O]O2-   4.411e-21   4.036e-21   -20.355   -20.394    -0.039     (0)  
-   H[14C]O2[18O]-   4.411e-21   4.036e-21   -20.355   -20.394    -0.039     (0)  
-   H[14C]O[18O]O-   4.411e-21   4.036e-21   -20.355   -20.394    -0.039     (0)  
-   Ca[14C]O3       2.560e-21   2.564e-21   -20.592   -20.591     0.001     (0)  
-   [14C]O[18O]     1.913e-21   1.916e-21   -20.718   -20.718     0.001     (0)  
-   [14C]O3-2       1.313e-21   9.198e-22   -20.882   -21.036    -0.155     (0)  
-   CaH[14C]O[18O]O+   9.316e-23   8.545e-23   -22.031   -22.068    -0.037     (0)  
-   CaH[14C]O2[18O]+   9.316e-23   8.545e-23   -22.031   -22.068    -0.037     (0)  
-   CaH[14C][18O]O2+   9.316e-23   8.545e-23   -22.031   -22.068    -0.037     (0)  
-   Ca[14C]O2[18O]   1.532e-23   1.535e-23   -22.815   -22.814     0.001     (0)  
-   H[14C]O[18O]2-   8.802e-24   8.052e-24   -23.055   -23.094    -0.039     (0)  
-   H[14C][18O]O[18O]-   8.802e-24   8.052e-24   -23.055   -23.094    -0.039     (0)  
-   H[14C][18O]2O-   8.802e-24   8.052e-24   -23.055   -23.094    -0.039     (0)  
-   [14C]O2[18O]-2   7.859e-24   5.506e-24   -23.105   -23.259    -0.155     (0)  
+   H[13C]O2[18O]-   1.049e-07   9.599e-08    -6.979    -7.018    -0.039     (0)  
+   H[13C]O[18O]O-   1.049e-07   9.599e-08    -6.979    -7.018    -0.039     (0)  
+   H[13C][18O]O2-   1.049e-07   9.599e-08    -6.979    -7.018    -0.039     (0)  
+   Ca[13C]O3       6.097e-08   6.107e-08    -7.215    -7.214     0.001     (0)  
+   [13C]O[18O]     4.590e-08   4.598e-08    -7.338    -7.337     0.001     (0)  
+   [13C]O3-2       3.127e-08   2.191e-08    -7.505    -7.659    -0.155     (0)  
+   CaH[13C]O2[18O]+   2.216e-09   2.033e-09    -8.654    -8.692    -0.037     (0)  
+   CaH[13C]O[18O]O+   2.216e-09   2.033e-09    -8.654    -8.692    -0.037     (0)  
+   CaH[13C][18O]O2+   2.216e-09   2.033e-09    -8.654    -8.692    -0.037     (0)  
+   Ca[13C]O2[18O]   3.649e-10   3.655e-10    -9.438    -9.437     0.001     (0)  
+   H[13C]O[18O]2-   2.094e-10   1.915e-10    -9.679    -9.718    -0.039     (0)  
+   H[13C][18O]2O-   2.094e-10   1.915e-10    -9.679    -9.718    -0.039     (0)  
+   H[13C][18O]O[18O]-   2.094e-10   1.915e-10    -9.679    -9.718    -0.039     (0)  
+   [13C]O2[18O]-2   1.872e-10   1.311e-10    -9.728    -9.882    -0.155     (0)  
+[14C](-4)     2.511e-31
+   [14C]H4         2.511e-31   2.515e-31   -30.600   -30.599     0.001     (0)  
+[14C](4)      2.498e-18
+   H[14C]O3-       2.018e-18   1.846e-18   -17.695   -17.734    -0.039     (0)  
+   [14C]O2         4.198e-19   4.205e-19   -18.377   -18.376     0.001     (0)  
+   CaH[14C]O3+     4.261e-20   3.908e-20   -19.371   -19.408    -0.037     (0)  
+   H[14C]O2[18O]-   4.026e-21   3.683e-21   -20.395   -20.434    -0.039     (0)  
+   H[14C]O[18O]O-   4.026e-21   3.683e-21   -20.395   -20.434    -0.039     (0)  
+   H[14C][18O]O2-   4.026e-21   3.683e-21   -20.395   -20.434    -0.039     (0)  
+   Ca[14C]O3       2.336e-21   2.340e-21   -20.632   -20.631     0.001     (0)  
+   [14C]O[18O]     1.746e-21   1.749e-21   -20.758   -20.757     0.001     (0)  
+   [14C]O3-2       1.198e-21   8.394e-22   -20.921   -21.076    -0.155     (0)  
+   CaH[14C]O2[18O]+   8.501e-23   7.798e-23   -22.071   -22.108    -0.037     (0)  
+   CaH[14C]O[18O]O+   8.501e-23   7.798e-23   -22.071   -22.108    -0.037     (0)  
+   CaH[14C][18O]O2+   8.501e-23   7.798e-23   -22.071   -22.108    -0.037     (0)  
+   Ca[14C]O2[18O]   1.398e-23   1.400e-23   -22.854   -22.854     0.001     (0)  
+   H[14C]O[18O]2-   8.032e-24   7.348e-24   -23.095   -23.134    -0.039     (0)  
+   H[14C][18O]2O-   8.032e-24   7.348e-24   -23.095   -23.134    -0.039     (0)  
+   H[14C][18O]O[18O]-   8.032e-24   7.348e-24   -23.095   -23.134    -0.039     (0)  
+   [14C]O2[18O]-2   7.172e-24   5.024e-24   -23.144   -23.299    -0.155     (0)  
 [18O](-2)     1.109e-01
    H2[18O]         1.108e-01   1.991e-03    -0.955    -2.701    -1.746     (0)  
-   HCO[18O]O-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
    HCO2[18O]-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
+   HCO[18O]O-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
    HC[18O]O2-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
 [18O](0)      0.000e+00
-   O[18O]          0.000e+00   0.000e+00   -69.785   -69.784     0.001     (0)  
-   [18O]2          0.000e+00   0.000e+00   -72.786   -72.785     0.001     (0)  
+   O[18O]          0.000e+00   0.000e+00   -70.174   -70.173     0.001     (0)  
+   [18O]2          0.000e+00   0.000e+00   -73.175   -73.174     0.001     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
   [13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
-  [13C]H4(g)      -15.10    -17.96   -2.86  [13C]H4
+  [13C]H4(g)      -14.32    -17.18   -2.86  [13C]H4
   [13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
   [13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
-  [14C][18O]2(g)  -22.23    -23.74   -1.50  [14C][18O]2
-  [14C]H4(g)      -28.48    -31.34   -2.86  [14C]H4
-  [14C]O2(g)      -16.87    -18.34   -1.47  [14C]O2
-  [14C]O[18O](g)  -19.25    -21.04   -1.79  [14C]O[18O]
-  [18O]2(g)       -70.50    -72.79   -2.29  [18O]2
+  [14C][18O]2(g)  -22.27    -23.78   -1.50  [14C][18O]2
+  [14C]H4(g)      -27.74    -30.60   -2.86  [14C]H4
+  [14C]O2(g)      -16.91    -18.38   -1.47  [14C]O2
+  [14C]O[18O](g)  -19.29    -21.08   -1.79  [14C]O[18O]
+  [18O]2(g)       -70.88    -73.17   -2.29  [18O]2
   C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
   Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
   Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
   Ca[13C]O3(s)     -1.96      6.24    8.20  Ca[13C]O3
   Ca[13C]O[18O]2(s)  -6.86      0.84    7.69  Ca[13C]O[18O]2
-  Ca[14C][18O]3(s) -23.40    -15.24    8.15  Ca[14C][18O]3
-  Ca[14C]O2[18O](s) -17.54     -9.84    7.70  Ca[14C]O2[18O]
-  Ca[14C]O3(s)    -15.33     -7.14    8.19  Ca[14C]O3
-  Ca[14C]O[18O]2(s) -20.23    -12.54    7.69  Ca[14C]O[18O]2
+  Ca[14C][18O]3(s) -23.44    -15.28    8.15  Ca[14C][18O]3
+  Ca[14C]O2[18O](s) -17.58     -9.88    7.70  Ca[14C]O2[18O]
+  Ca[14C]O3(s)    -15.37     -7.18    8.19  Ca[14C]O3
+  Ca[14C]O[18O]2(s) -20.27    -12.58    7.69  Ca[14C]O[18O]2
   CaC[18O]3(s)     -8.07      0.09    8.16  CaC[18O]3
   CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
   CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
   Calcite          -0.01     -8.49   -8.48  CaCO3
-  CH4(g)          -13.14    -16.00   -2.86  CH4
+  CH4(g)          -12.36    -15.22   -2.86  CH4
   CO2(g)           -1.53     -3.00   -1.47  CO2
   CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-  H2(g)            -9.35    -12.50   -3.15  H2
+  H2(g)            -9.15    -12.30   -3.15  H2
   H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
   H2O(g)           -1.51     -0.00    1.51  H2O
-  O2(g)           -64.49    -67.39   -2.89  O2
-  O[18O](g)       -67.19    -70.09   -2.89  O[18O]
+  O2(g)           -64.88    -67.77   -2.89  O2
+  O[18O](g)       -67.58    -70.47   -2.89  O[18O]
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -26754,6 +26701,12 @@ Beginning of batch-reaction calculations.
 
 Reaction step 1.
 
+WARNING: Maximum iterations exceeded, 100
+
+WARNING: Numerical method failed with this set of convergence parameters.
+
+WARNING: Trying reduced tolerance 1e-16 ...
+
 Using solution 1.	Solution after simulation 102.
 Using solid solution assemblage 1.	With [14C]
 Using reaction 1.	
@@ -26799,36 +26752,36 @@ Calcite                                     5.00e-04
                            Ca[13C]O3(s)     5.51e-06     5.51e-06     1.10e-02
                       Ca[13C]O2[18O](s)     3.39e-08     3.39e-08     6.78e-05
                       Ca[13C]O[18O]2(s)     6.96e-11     6.96e-11     1.39e-07
-                       Ca[13C][18O]3(s)     4.76e-14     4.76e-14     9.53e-11
-                           Ca[14C]O3(s)     2.14e-19     2.14e-19     4.28e-16
-                      Ca[14C]O2[18O](s)     1.01e-27     1.01e-29     2.02e-24
-                      Ca[14C]O[18O]2(s)     1.01e-27     1.01e-29     2.02e-24
-                       Ca[14C][18O]3(s)     1.01e-27     1.01e-29     2.02e-24
+                       Ca[13C][18O]3(s)     4.76e-14     4.76e-14     9.52e-11
+                           Ca[14C]O3(s)     1.95e-19     1.95e-19     3.90e-16
+                      Ca[14C]O2[18O](s)     1.20e-21     1.20e-21     2.40e-18
+                      Ca[14C]O[18O]2(s)     2.46e-24     2.46e-24     4.93e-21
+                       Ca[14C][18O]3(s)     1.69e-27     6.86e-28     3.37e-24
 
 --------------------------------Isotope Ratios---------------------------------
 
             Isotope Ratio	       Ratio	    Input Units
 
-     R(18O)              	 1.99521e-03	        -4.9832  permil    
-     R(13C)              	 1.11705e-02	       -0.86551  permil    
-     R(14C)              	 4.31997e-16	       0.036738  pmc       
-     R(18O) H2O(l)       	 1.99520e-03	        -4.9848  permil    
+     R(18O)              	 1.99521e-03	        -4.9829  permil    
+     R(13C)              	 1.11646e-02	        -1.3951  permil    
+     R(14C)              	 3.94025e-16	       0.033509  pmc       
+     R(18O) H2O(l)       	 1.99521e-03	        -4.9844  permil    
      R(18O) OH-          	 1.92124e-03	        -41.872  permil    
-     R(18O) H3O+         	 2.04134e-03	         18.023  permil    
-     R(13C) CO2(aq)      	 1.10906e-02	        -8.0159  permil    
-     R(14C) CO2(aq)      	 4.25832e-16	       0.036214  pmc       
-     R(18O) CO2(aq)      	 2.07917e-03	         36.889  permil    
-     R(18O) HCO3-        	 1.99520e-03	        -4.9848  permil    
-     R(13C) HCO3-        	 1.11871e-02	        0.61425  permil    
-     R(14C) HCO3-        	 4.33273e-16	       0.036846  pmc       
-     R(18O) CO3-2        	 1.99520e-03	        -4.9848  permil    
-     R(13C) CO3-2        	 1.11710e-02	       -0.82172  permil    
-     R(14C) CO3-2        	 4.32031e-16	       0.036741  pmc       
-     R(13C) CH4(aq)      	 1.10906e-02	        -8.0159  permil    
-     R(14C) CH4(aq)      	 4.25832e-16	       0.036214  pmc       
+     R(18O) H3O+         	 2.04134e-03	         18.024  permil    
+     R(13C) CO2(aq)      	 1.10847e-02	        -8.5417  permil    
+     R(14C) CO2(aq)      	 3.88402e-16	       0.033031  pmc       
+     R(18O) CO2(aq)      	 2.07917e-03	          36.89  permil    
+     R(18O) HCO3-        	 1.99521e-03	        -4.9844  permil    
+     R(13C) HCO3-        	 1.11811e-02	       0.083868  permil    
+     R(14C) HCO3-        	 3.95189e-16	       0.033608  pmc       
+     R(18O) CO3-2        	 1.99521e-03	        -4.9844  permil    
+     R(13C) CO3-2        	 1.11651e-02	        -1.3513  permil    
+     R(14C) CO3-2        	 3.94056e-16	       0.033511  pmc       
+     R(13C) CH4(aq)      	 1.10847e-02	        -8.5417  permil    
+     R(14C) CH4(aq)      	 3.88402e-16	       0.033031  pmc       
      R(18O) Calcite      	 2.05265e-03	         23.662  permil    
-     R(13C) Calcite      	 1.12092e-02	         2.5961  permil    
-     R(14C) Calcite      	 4.32324e-16	       0.036766  pmc       
+     R(13C) Calcite      	 1.12033e-02	         2.0647  permil    
+     R(14C) Calcite      	 3.96756e-16	       0.033741  pmc       
 
 --------------------------------Isotope Alphas---------------------------------
 
@@ -26839,17 +26792,17 @@ Calcite                                     5.00e-04
 Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
 Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
 Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1   -5.4401e-12             0
+Alpha 18O HCO3-/H2O(l)                            1    -4.996e-12             0
 Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
 Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1   -1.6754e-09             0
+Alpha 18O CO3-2/H2O(l)                            1   -1.7261e-09             0
 Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
 Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
-Alpha 13C CH4(aq)/CO2(aq)                         1   -1.0769e-11             0
-Alpha 14C CH4(aq)/CO2(aq)                         1   -1.3101e-11             0
+Alpha 13C CH4(aq)/CO2(aq)                         1   -9.4369e-12             0
+Alpha 14C CH4(aq)/CO2(aq)                         1    3.1086e-12             0
 Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
 Alpha 13C Calcite/CO2(aq)                    1.0107        10.641        10.641
-Alpha 14C Calcite/CO2(aq)                    1.0152         15.13        21.282
+Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 
 -----------------------------Solution composition------------------------------
 
@@ -26857,36 +26810,36 @@ Alpha 14C Calcite/CO2(aq)                    1.0152         15.13        21.282
 
 	C                 5.840e-03   5.823e-03
 	Ca                2.451e-03   2.444e-03
-	[13C]             6.523e-05   6.504e-05
-	[14C]             2.523e-18   2.515e-18
+	[13C]             6.520e-05   6.501e-05
+	[14C]             2.301e-18   2.294e-18
 	[18O]             1.109e-01   1.106e-01
 
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.989      Charge balance
-                                       pe  =  -2.319      Adjusted to redox equilibrium
+                                       pe  =  -2.436      Adjusted to redox equilibrium
                         Activity of water  =   0.998
                  Ionic strength (mol/kgw)  =   7.138e-03
                        Mass of water (kg)  =   9.971e-01
                  Total alkalinity (eq/kg)  =   4.902e-03
                        Total CO2 (mol/kg)  =   5.840e-03
-                         Temperature (�C)  =  25.00
-                  Electrical balance (eq)  =   3.457e-13
+                         Temperature (°C)  =  25.00
+                  Electrical balance (eq)  =   3.431e-13
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
-                               Iterations  =  41
+                               Iterations  = 160 (261 overall)
                                   Total H  = 1.110126e+02
                                   Total O  = 5.540996e+01
 
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm�/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
    H3O+            1.111e-07   1.027e-07    -6.954    -6.989    -0.034      0.00
    OH-             1.063e-07   9.713e-08    -6.973    -7.013    -0.039     (0)  
    H2O             5.556e+01   9.980e-01     1.745    -0.001     0.000     18.07
-C(-4)         1.099e-16
-   CH4             1.099e-16   1.101e-16   -15.959   -15.958     0.001     (0)  
+C(-4)         9.393e-16
+   CH4             9.393e-16   9.409e-16   -15.027   -15.026     0.001     (0)  
 C(4)          5.840e-03
    HCO3-           4.703e-03   4.303e-03    -2.328    -2.366    -0.039     (0)  
    CO2             9.958e-04   9.974e-04    -3.002    -3.001     0.001     (0)  
@@ -26901,8 +26854,8 @@ C(4)          5.840e-03
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-   HC[18O]2O-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HCO[18O]2-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
+   HC[18O]2O-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    CO2[18O]-2      1.677e-08   1.175e-08    -7.776    -7.930    -0.155     (0)  
 Ca            2.451e-03
@@ -26911,102 +26864,102 @@ Ca            2.451e-03
    CaCO3           5.460e-06   5.469e-06    -5.263    -5.262     0.001     (0)  
    CaH[13C]O3+     1.111e-06   1.019e-06    -5.954    -5.992    -0.037     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   Ca[13C]O3       6.100e-08   6.110e-08    -7.215    -7.214     0.001     (0)  
+   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   Ca[13C]O3       6.097e-08   6.107e-08    -7.215    -7.214     0.001     (0)  
    CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-H(0)          6.502e-13
-   H2              3.251e-13   3.256e-13   -12.488   -12.487     0.001     (0)  
+H(0)          1.112e-12
+   H2              5.558e-13   5.567e-13   -12.255   -12.254     0.001     (0)  
 O(0)          0.000e+00
-   O2              0.000e+00   0.000e+00   -67.408   -67.407     0.001     (0)  
-   O[18O]          0.000e+00   0.000e+00   -69.807   -69.806     0.001     (0)  
-[13C](-4)     1.219e-18
-   [13C]H4         1.219e-18   1.221e-18   -17.914   -17.913     0.001     (0)  
-[13C](4)      6.523e-05
-   H[13C]O3-       5.262e-05   4.814e-05    -4.279    -4.318    -0.039     (0)  
+   O2              0.000e+00   0.000e+00   -67.874   -67.873     0.001     (0)  
+   O[18O]          0.000e+00   0.000e+00   -70.273   -70.272     0.001     (0)  
+[13C](-4)     1.041e-17
+   [13C]H4         1.041e-17   1.043e-17   -16.982   -16.982     0.001     (0)  
+[13C](4)      6.520e-05
+   H[13C]O3-       5.259e-05   4.811e-05    -4.279    -4.318    -0.039     (0)  
    [13C]O2         1.104e-05   1.106e-05    -4.957    -4.956     0.001     (0)  
    CaH[13C]O3+     1.111e-06   1.019e-06    -5.954    -5.992    -0.037     (0)  
-   H[13C]O2[18O]-   1.050e-07   9.604e-08    -6.979    -7.018    -0.039     (0)  
-   H[13C]O[18O]O-   1.050e-07   9.604e-08    -6.979    -7.018    -0.039     (0)  
-   H[13C][18O]O2-   1.050e-07   9.604e-08    -6.979    -7.018    -0.039     (0)  
-   Ca[13C]O3       6.100e-08   6.110e-08    -7.215    -7.214     0.001     (0)  
-   [13C]O[18O]     4.592e-08   4.600e-08    -7.338    -7.337     0.001     (0)  
-   [13C]O3-2       3.129e-08   2.192e-08    -7.505    -7.659    -0.155     (0)  
-   CaH[13C][18O]O2+   2.217e-09   2.034e-09    -8.654    -8.692    -0.037     (0)  
-   CaH[13C]O2[18O]+   2.217e-09   2.034e-09    -8.654    -8.692    -0.037     (0)  
-   CaH[13C]O[18O]O+   2.217e-09   2.034e-09    -8.654    -8.692    -0.037     (0)  
-   Ca[13C]O2[18O]   3.651e-10   3.657e-10    -9.438    -9.437     0.001     (0)  
-   H[13C][18O]O[18O]-   2.095e-10   1.916e-10    -9.679    -9.718    -0.039     (0)  
-   H[13C]O[18O]2-   2.095e-10   1.916e-10    -9.679    -9.718    -0.039     (0)  
-   H[13C][18O]2O-   2.095e-10   1.916e-10    -9.679    -9.718    -0.039     (0)  
-   [13C]O2[18O]-2   1.873e-10   1.312e-10    -9.727    -9.882    -0.155     (0)  
-[14C](-4)     4.681e-32
-   [14C]H4         4.681e-32   4.689e-32   -31.330   -31.329     0.001     (0)  
-[14C](4)      2.523e-18
-   H[14C]O3-       2.038e-18   1.864e-18   -17.691   -17.729    -0.039     (0)  
-   [14C]O2         4.240e-19   4.247e-19   -18.373   -18.372     0.001     (0)  
-   CaH[14C]O3+     4.303e-20   3.948e-20   -19.366   -19.404    -0.037     (0)  
-   H[14C][18O]O2-   4.066e-21   3.720e-21   -20.391   -20.429    -0.039     (0)  
-   H[14C]O2[18O]-   4.066e-21   3.720e-21   -20.391   -20.429    -0.039     (0)  
-   H[14C]O[18O]O-   4.066e-21   3.720e-21   -20.391   -20.429    -0.039     (0)  
-   Ca[14C]O3       2.359e-21   2.363e-21   -20.627   -20.627     0.001     (0)  
-   [14C]O[18O]     1.763e-21   1.766e-21   -20.754   -20.753     0.001     (0)  
-   [14C]O3-2       1.210e-21   8.478e-22   -20.917   -21.072    -0.155     (0)  
-   CaH[14C]O[18O]O+   8.586e-23   7.876e-23   -22.066   -22.104    -0.037     (0)  
-   CaH[14C]O2[18O]+   8.586e-23   7.876e-23   -22.066   -22.104    -0.037     (0)  
-   CaH[14C][18O]O2+   8.586e-23   7.876e-23   -22.066   -22.104    -0.037     (0)  
-   Ca[14C]O2[18O]   1.412e-23   1.414e-23   -22.850   -22.849     0.001     (0)  
-   H[14C][18O]O[18O]-   8.112e-24   7.422e-24   -23.091   -23.129    -0.039     (0)  
-   H[14C][18O]2O-   8.112e-24   7.422e-24   -23.091   -23.129    -0.039     (0)  
-   H[14C]O[18O]2-   8.112e-24   7.422e-24   -23.091   -23.129    -0.039     (0)  
-   [14C]O2[18O]-2   7.244e-24   5.074e-24   -23.140   -23.295    -0.155     (0)  
+   H[13C]O2[18O]-   1.049e-07   9.599e-08    -6.979    -7.018    -0.039     (0)  
+   H[13C]O[18O]O-   1.049e-07   9.599e-08    -6.979    -7.018    -0.039     (0)  
+   H[13C][18O]O2-   1.049e-07   9.599e-08    -6.979    -7.018    -0.039     (0)  
+   Ca[13C]O3       6.097e-08   6.107e-08    -7.215    -7.214     0.001     (0)  
+   [13C]O[18O]     4.590e-08   4.598e-08    -7.338    -7.337     0.001     (0)  
+   [13C]O3-2       3.127e-08   2.191e-08    -7.505    -7.659    -0.155     (0)  
+   CaH[13C]O2[18O]+   2.216e-09   2.033e-09    -8.654    -8.692    -0.037     (0)  
+   CaH[13C]O[18O]O+   2.216e-09   2.033e-09    -8.654    -8.692    -0.037     (0)  
+   CaH[13C][18O]O2+   2.216e-09   2.033e-09    -8.654    -8.692    -0.037     (0)  
+   Ca[13C]O2[18O]   3.649e-10   3.655e-10    -9.438    -9.437     0.001     (0)  
+   H[13C]O[18O]2-   2.094e-10   1.915e-10    -9.679    -9.718    -0.039     (0)  
+   H[13C][18O]2O-   2.094e-10   1.915e-10    -9.679    -9.718    -0.039     (0)  
+   H[13C][18O]O[18O]-   2.094e-10   1.915e-10    -9.679    -9.718    -0.039     (0)  
+   [13C]O2[18O]-2   1.872e-10   1.311e-10    -9.728    -9.882    -0.155     (0)  
+[14C](-4)     3.648e-31
+   [14C]H4         3.648e-31   3.654e-31   -30.438   -30.437     0.001     (0)  
+[14C](4)      2.301e-18
+   H[14C]O3-       1.859e-18   1.701e-18   -17.731   -17.769    -0.039     (0)  
+   [14C]O2         3.868e-19   3.874e-19   -18.413   -18.412     0.001     (0)  
+   CaH[14C]O3+     3.925e-20   3.601e-20   -19.406   -19.444    -0.037     (0)  
+   H[14C]O2[18O]-   3.709e-21   3.393e-21   -20.431   -20.469    -0.039     (0)  
+   H[14C]O[18O]O-   3.709e-21   3.393e-21   -20.431   -20.469    -0.039     (0)  
+   H[14C][18O]O2-   3.709e-21   3.393e-21   -20.431   -20.469    -0.039     (0)  
+   Ca[14C]O3       2.152e-21   2.155e-21   -20.667   -20.666     0.001     (0)  
+   [14C]O[18O]     1.608e-21   1.611e-21   -20.794   -20.793     0.001     (0)  
+   [14C]O3-2       1.104e-21   7.733e-22   -20.957   -21.112    -0.155     (0)  
+   CaH[14C]O2[18O]+   7.831e-23   7.184e-23   -22.106   -22.144    -0.037     (0)  
+   CaH[14C]O[18O]O+   7.831e-23   7.184e-23   -22.106   -22.144    -0.037     (0)  
+   CaH[14C][18O]O2+   7.831e-23   7.184e-23   -22.106   -22.144    -0.037     (0)  
+   Ca[14C]O2[18O]   1.288e-23   1.290e-23   -22.890   -22.889     0.001     (0)  
+   H[14C]O[18O]2-   7.399e-24   6.769e-24   -23.131   -23.169    -0.039     (0)  
+   H[14C][18O]2O-   7.399e-24   6.769e-24   -23.131   -23.169    -0.039     (0)  
+   H[14C][18O]O[18O]-   7.399e-24   6.769e-24   -23.131   -23.169    -0.039     (0)  
+   [14C]O2[18O]-2   6.607e-24   4.628e-24   -23.180   -23.335    -0.155     (0)  
 [18O](-2)     1.109e-01
    H2[18O]         1.108e-01   1.991e-03    -0.955    -2.701    -1.746     (0)  
-   HCO[18O]O-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
    HCO2[18O]-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
+   HCO[18O]O-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
    HC[18O]O2-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
 [18O](0)      0.000e+00
-   O[18O]          0.000e+00   0.000e+00   -69.807   -69.806     0.001     (0)  
-   [18O]2          0.000e+00   0.000e+00   -72.808   -72.807     0.001     (0)  
+   O[18O]          0.000e+00   0.000e+00   -70.273   -70.272     0.001     (0)  
+   [18O]2          0.000e+00   0.000e+00   -73.274   -73.273     0.001     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
   [13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
-  [13C]H4(g)      -15.05    -17.91   -2.86  [13C]H4
+  [13C]H4(g)      -14.12    -16.98   -2.86  [13C]H4
   [13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
   [13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
-  [14C][18O]2(g)  -22.27    -23.77   -1.50  [14C][18O]2
-  [14C]H4(g)      -28.47    -31.33   -2.86  [14C]H4
-  [14C]O2(g)      -16.90    -18.37   -1.47  [14C]O2
-  [14C]O[18O](g)  -19.28    -21.07   -1.79  [14C]O[18O]
-  [18O]2(g)       -70.52    -72.81   -2.29  [18O]2
+  [14C][18O]2(g)  -22.31    -23.81   -1.50  [14C][18O]2
+  [14C]H4(g)      -27.58    -30.44   -2.86  [14C]H4
+  [14C]O2(g)      -16.94    -18.41   -1.47  [14C]O2
+  [14C]O[18O](g)  -19.32    -21.11   -1.79  [14C]O[18O]
+  [18O]2(g)       -70.98    -73.27   -2.29  [18O]2
   C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
   Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
   Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
   Ca[13C]O3(s)     -1.96      6.24    8.20  Ca[13C]O3
   Ca[13C]O[18O]2(s)  -6.86      0.84    7.69  Ca[13C]O[18O]2
-  Ca[14C][18O]3(s) -23.43    -15.28    8.15  Ca[14C][18O]3
-  Ca[14C]O2[18O](s) -17.58     -9.88    7.70  Ca[14C]O2[18O]
-  Ca[14C]O3(s)    -15.37     -7.18    8.19  Ca[14C]O3
-  Ca[14C]O[18O]2(s) -20.27    -12.58    7.69  Ca[14C]O[18O]2
+  Ca[14C][18O]3(s) -23.47    -15.32    8.15  Ca[14C][18O]3
+  Ca[14C]O2[18O](s) -17.62     -9.92    7.70  Ca[14C]O2[18O]
+  Ca[14C]O3(s)    -15.41     -7.22    8.19  Ca[14C]O3
+  Ca[14C]O[18O]2(s) -20.31    -12.62    7.69  Ca[14C]O[18O]2
   CaC[18O]3(s)     -8.07      0.09    8.16  CaC[18O]3
   CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
   CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
   Calcite          -0.01     -8.49   -8.48  CaCO3
-  CH4(g)          -13.10    -15.96   -2.86  CH4
+  CH4(g)          -12.17    -15.03   -2.86  CH4
   CO2(g)           -1.53     -3.00   -1.47  CO2
   CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-  H2(g)            -9.34    -12.49   -3.15  H2
+  H2(g)            -9.10    -12.25   -3.15  H2
   H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
   H2O(g)           -1.51     -0.00    1.51  H2O
-  O2(g)           -64.51    -67.41   -2.89  O2
-  O[18O](g)       -67.21    -70.11   -2.89  O[18O]
+  O2(g)           -64.98    -67.87   -2.89  O2
+  O[18O](g)       -67.68    -70.57   -2.89  O[18O]
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -27081,36 +27034,36 @@ Calcite                                     5.00e-04
                            Ca[13C]O3(s)     5.51e-06     5.51e-06     1.10e-02
                       Ca[13C]O2[18O](s)     3.39e-08     3.39e-08     6.78e-05
                       Ca[13C]O[18O]2(s)     6.96e-11     6.96e-11     1.39e-07
-                       Ca[13C][18O]3(s)     4.76e-14     4.76e-14     9.53e-11
-                           Ca[14C]O3(s)     1.97e-19     1.97e-19     3.94e-16
-                      Ca[14C]O2[18O](s)     1.21e-21     1.21e-21     2.43e-18
-                      Ca[14C]O[18O]2(s)     2.49e-24     2.49e-24     4.98e-21
-                       Ca[14C][18O]3(s)     1.01e-27     1.01e-29     2.02e-24
+                       Ca[13C][18O]3(s)     4.76e-14     4.76e-14     9.52e-11
+                           Ca[14C]O3(s)     1.80e-19     1.80e-19     3.59e-16
+                      Ca[14C]O2[18O](s)     1.11e-21     1.11e-21     2.21e-18
+                      Ca[14C]O[18O]2(s)     2.27e-24     2.27e-24     4.54e-21
+                       Ca[14C][18O]3(s)     1.55e-27     5.53e-28     3.11e-24
 
 --------------------------------Isotope Ratios---------------------------------
 
             Isotope Ratio	       Ratio	    Input Units
 
-     R(18O)              	 1.99521e-03	        -4.9831  permil    
-     R(13C)              	 1.11701e-02	       -0.90653  permil    
-     R(14C)              	 3.97968e-16	       0.033844  pmc       
-     R(18O) H2O(l)       	 1.99520e-03	        -4.9846  permil    
+     R(18O)              	 1.99521e-03	        -4.9828  permil    
+     R(13C)              	 1.11646e-02	        -1.3945  permil    
+     R(14C)              	 3.62987e-16	       0.030869  pmc       
+     R(18O) H2O(l)       	 1.99521e-03	        -4.9843  permil    
      R(18O) OH-          	 1.92124e-03	        -41.872  permil    
-     R(18O) H3O+         	 2.04134e-03	         18.023  permil    
-     R(13C) CO2(aq)      	 1.10901e-02	        -8.0566  permil    
-     R(14C) CO2(aq)      	 3.92288e-16	       0.033361  pmc       
+     R(18O) H3O+         	 2.04134e-03	         18.024  permil    
+     R(13C) CO2(aq)      	 1.10847e-02	        -8.5411  permil    
+     R(14C) CO2(aq)      	 3.57806e-16	       0.030429  pmc       
      R(18O) CO2(aq)      	 2.07917e-03	          36.89  permil    
-     R(18O) HCO3-        	 1.99520e-03	        -4.9846  permil    
-     R(13C) HCO3-        	 1.11866e-02	        0.57317  permil    
-     R(14C) HCO3-        	 3.99143e-16	       0.033944  pmc       
-     R(18O) CO3-2        	 1.99520e-03	        -4.9846  permil    
-     R(13C) CO3-2        	 1.11706e-02	       -0.86275  permil    
-     R(14C) CO3-2        	 3.97998e-16	       0.033847  pmc       
-     R(13C) CH4(aq)      	 1.10901e-02	        -8.0566  permil    
-     R(14C) CH4(aq)      	 3.92288e-16	       0.033361  pmc       
+     R(18O) HCO3-        	 1.99521e-03	        -4.9843  permil    
+     R(13C) HCO3-        	 1.11811e-02	       0.084434  permil    
+     R(14C) HCO3-        	 3.64059e-16	        0.03096  pmc       
+     R(18O) CO3-2        	 1.99521e-03	        -4.9843  permil    
+     R(13C) CO3-2        	 1.11651e-02	        -1.3508  permil    
+     R(14C) CO3-2        	 3.63015e-16	       0.030872  pmc       
+     R(13C) CH4(aq)      	 1.10847e-02	        -8.5411  permil    
+     R(14C) CH4(aq)      	 3.57806e-16	       0.030429  pmc       
      R(18O) Calcite      	 2.05265e-03	         23.662  permil    
-     R(13C) Calcite      	 1.12088e-02	          2.555  permil    
-     R(14C) Calcite      	 4.00726e-16	       0.034079  pmc       
+     R(13C) Calcite      	 1.12033e-02	         2.0653  permil    
+     R(14C) Calcite      	 3.65503e-16	       0.031083  pmc       
 
 --------------------------------Isotope Alphas---------------------------------
 
@@ -27121,14 +27074,14 @@ Calcite                                     5.00e-04
 Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
 Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
 Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1   -6.3283e-12             0
+Alpha 18O HCO3-/H2O(l)                            1    2.2204e-13             0
 Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
 Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1   -1.6441e-09             0
+Alpha 18O CO3-2/H2O(l)                            1   -1.6498e-09             0
 Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
 Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
-Alpha 13C CH4(aq)/CO2(aq)                         1    1.9984e-12             0
-Alpha 14C CH4(aq)/CO2(aq)                         1    7.9936e-12             0
+Alpha 13C CH4(aq)/CO2(aq)                         1    3.9968e-12             0
+Alpha 14C CH4(aq)/CO2(aq)                         1   -1.0103e-11             0
 Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
 Alpha 13C Calcite/CO2(aq)                    1.0107        10.641        10.641
 Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
@@ -27139,52 +27092,52 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 
 	C                 5.840e-03   5.823e-03
 	Ca                2.451e-03   2.444e-03
-	[13C]             6.523e-05   6.504e-05
-	[14C]             2.324e-18   2.317e-18
+	[13C]             6.520e-05   6.501e-05
+	[14C]             2.120e-18   2.114e-18
 	[18O]             1.109e-01   1.106e-01
 
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.989      Charge balance
-                                       pe  =  -2.306      Adjusted to redox equilibrium
+                                       pe  =  -2.443      Adjusted to redox equilibrium
                         Activity of water  =   0.998
                  Ionic strength (mol/kgw)  =   7.138e-03
                        Mass of water (kg)  =   9.971e-01
                  Total alkalinity (eq/kg)  =   4.902e-03
                        Total CO2 (mol/kg)  =   5.840e-03
-                         Temperature (�C)  =  25.00
-                  Electrical balance (eq)  =   3.457e-13
+                         Temperature (°C)  =  25.00
+                  Electrical balance (eq)  =   3.431e-13
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
-                               Iterations  =  25 (126 overall)
+                               Iterations  = 115 (216 overall)
                                   Total H  = 1.110126e+02
                                   Total O  = 5.540996e+01
 
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm�/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
    H3O+            1.111e-07   1.027e-07    -6.954    -6.989    -0.034      0.00
    OH-             1.063e-07   9.713e-08    -6.973    -7.013    -0.039     (0)  
    H2O             5.556e+01   9.980e-01     1.745    -0.001     0.000     18.07
-C(-4)         8.684e-17
-   CH4             8.684e-17   8.698e-17   -16.061   -16.061     0.001     (0)  
+C(-4)         1.078e-15
+   CH4             1.078e-15   1.079e-15   -14.968   -14.967     0.001     (0)  
 C(4)          5.840e-03
    HCO3-           4.703e-03   4.303e-03    -2.328    -2.366    -0.039     (0)  
    CO2             9.958e-04   9.974e-04    -3.002    -3.001     0.001     (0)  
    CaHCO3+         9.932e-05   9.111e-05    -4.003    -4.040    -0.037     (0)  
+   HCO2[18O]-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
    HCO[18O]O-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
    HC[18O]O2-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
-   HCO2[18O]-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
    CaCO3           5.460e-06   5.469e-06    -5.263    -5.262     0.001     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CO3-2           2.801e-06   1.962e-06    -5.553    -5.707    -0.155     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-   HC[18O]2O-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HCO[18O]2-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
+   HC[18O]2O-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    CO2[18O]-2      1.677e-08   1.175e-08    -7.776    -7.930    -0.155     (0)  
 Ca            2.451e-03
@@ -27193,102 +27146,102 @@ Ca            2.451e-03
    CaCO3           5.460e-06   5.469e-06    -5.263    -5.262     0.001     (0)  
    CaH[13C]O3+     1.111e-06   1.019e-06    -5.954    -5.992    -0.037     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   Ca[13C]O3       6.100e-08   6.110e-08    -7.215    -7.214     0.001     (0)  
+   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   Ca[13C]O3       6.097e-08   6.107e-08    -7.215    -7.214     0.001     (0)  
    CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-H(0)          6.130e-13
-   H2              3.065e-13   3.070e-13   -12.514   -12.513     0.001     (0)  
+H(0)          1.150e-12
+   H2              5.752e-13   5.762e-13   -12.240   -12.239     0.001     (0)  
 O(0)          0.000e+00
-   O2              0.000e+00   0.000e+00   -67.357   -67.356     0.001     (0)  
-   O[18O]          0.000e+00   0.000e+00   -69.756   -69.755     0.001     (0)  
-[13C](-4)     9.630e-19
-   [13C]H4         9.630e-19   9.646e-19   -18.016   -18.016     0.001     (0)  
-[13C](4)      6.523e-05
-   H[13C]O3-       5.261e-05   4.814e-05    -4.279    -4.318    -0.039     (0)  
+   O2              0.000e+00   0.000e+00   -67.904   -67.903     0.001     (0)  
+   O[18O]          0.000e+00   0.000e+00   -70.303   -70.302     0.001     (0)  
+[13C](-4)     1.194e-17
+   [13C]H4         1.194e-17   1.196e-17   -16.923   -16.922     0.001     (0)  
+[13C](4)      6.520e-05
+   H[13C]O3-       5.259e-05   4.811e-05    -4.279    -4.318    -0.039     (0)  
    [13C]O2         1.104e-05   1.106e-05    -4.957    -4.956     0.001     (0)  
    CaH[13C]O3+     1.111e-06   1.019e-06    -5.954    -5.992    -0.037     (0)  
-   H[13C]O[18O]O-   1.050e-07   9.604e-08    -6.979    -7.018    -0.039     (0)  
-   H[13C][18O]O2-   1.050e-07   9.604e-08    -6.979    -7.018    -0.039     (0)  
-   H[13C]O2[18O]-   1.050e-07   9.604e-08    -6.979    -7.018    -0.039     (0)  
-   Ca[13C]O3       6.100e-08   6.110e-08    -7.215    -7.214     0.001     (0)  
-   [13C]O[18O]     4.592e-08   4.600e-08    -7.338    -7.337     0.001     (0)  
-   [13C]O3-2       3.129e-08   2.192e-08    -7.505    -7.659    -0.155     (0)  
-   CaH[13C]O2[18O]+   2.217e-09   2.034e-09    -8.654    -8.692    -0.037     (0)  
-   CaH[13C]O[18O]O+   2.217e-09   2.034e-09    -8.654    -8.692    -0.037     (0)  
-   CaH[13C][18O]O2+   2.217e-09   2.034e-09    -8.654    -8.692    -0.037     (0)  
-   Ca[13C]O2[18O]   3.651e-10   3.657e-10    -9.438    -9.437     0.001     (0)  
-   H[13C][18O]O[18O]-   2.095e-10   1.916e-10    -9.679    -9.718    -0.039     (0)  
-   H[13C]O[18O]2-   2.095e-10   1.916e-10    -9.679    -9.718    -0.039     (0)  
-   H[13C][18O]2O-   2.095e-10   1.916e-10    -9.679    -9.718    -0.039     (0)  
-   [13C]O2[18O]-2   1.873e-10   1.312e-10    -9.727    -9.882    -0.155     (0)  
-[14C](-4)     3.406e-32
-   [14C]H4         3.406e-32   3.412e-32   -31.468   -31.467     0.001     (0)  
-[14C](4)      2.324e-18
-   H[14C]O3-       1.877e-18   1.718e-18   -17.726   -17.765    -0.039     (0)  
-   [14C]O2         3.906e-19   3.913e-19   -18.408   -18.408     0.001     (0)  
-   CaH[14C]O3+     3.964e-20   3.637e-20   -19.402   -19.439    -0.037     (0)  
-   H[14C][18O]O2-   3.746e-21   3.427e-21   -20.426   -20.465    -0.039     (0)  
-   H[14C]O2[18O]-   3.746e-21   3.427e-21   -20.426   -20.465    -0.039     (0)  
-   H[14C]O[18O]O-   3.746e-21   3.427e-21   -20.426   -20.465    -0.039     (0)  
-   Ca[14C]O3       2.173e-21   2.177e-21   -20.663   -20.662     0.001     (0)  
-   [14C]O[18O]     1.624e-21   1.627e-21   -20.789   -20.789     0.001     (0)  
-   [14C]O3-2       1.115e-21   7.810e-22   -20.953   -21.107    -0.155     (0)  
-   CaH[14C]O[18O]O+   7.910e-23   7.256e-23   -22.102   -22.139    -0.037     (0)  
-   CaH[14C]O2[18O]+   7.910e-23   7.256e-23   -22.102   -22.139    -0.037     (0)  
-   CaH[14C][18O]O2+   7.910e-23   7.256e-23   -22.102   -22.139    -0.037     (0)  
-   Ca[14C]O2[18O]   1.301e-23   1.303e-23   -22.886   -22.885     0.001     (0)  
-   H[14C][18O]2O-   7.473e-24   6.837e-24   -23.126   -23.165    -0.039     (0)  
-   H[14C]O[18O]2-   7.473e-24   6.837e-24   -23.126   -23.165    -0.039     (0)  
-   H[14C][18O]O[18O]-   7.473e-24   6.837e-24   -23.126   -23.165    -0.039     (0)  
-   [14C]O2[18O]-2   6.673e-24   4.675e-24   -23.176   -23.330    -0.155     (0)  
+   H[13C]O2[18O]-   1.049e-07   9.599e-08    -6.979    -7.018    -0.039     (0)  
+   H[13C]O[18O]O-   1.049e-07   9.599e-08    -6.979    -7.018    -0.039     (0)  
+   H[13C][18O]O2-   1.049e-07   9.599e-08    -6.979    -7.018    -0.039     (0)  
+   Ca[13C]O3       6.097e-08   6.107e-08    -7.215    -7.214     0.001     (0)  
+   [13C]O[18O]     4.590e-08   4.598e-08    -7.338    -7.337     0.001     (0)  
+   [13C]O3-2       3.127e-08   2.191e-08    -7.505    -7.659    -0.155     (0)  
+   CaH[13C]O2[18O]+   2.216e-09   2.033e-09    -8.654    -8.692    -0.037     (0)  
+   CaH[13C]O[18O]O+   2.216e-09   2.033e-09    -8.654    -8.692    -0.037     (0)  
+   CaH[13C][18O]O2+   2.216e-09   2.033e-09    -8.654    -8.692    -0.037     (0)  
+   Ca[13C]O2[18O]   3.649e-10   3.655e-10    -9.438    -9.437     0.001     (0)  
+   H[13C]O[18O]2-   2.094e-10   1.915e-10    -9.679    -9.718    -0.039     (0)  
+   H[13C][18O]2O-   2.094e-10   1.915e-10    -9.679    -9.718    -0.039     (0)  
+   H[13C][18O]O[18O]-   2.094e-10   1.915e-10    -9.679    -9.718    -0.039     (0)  
+   [13C]O2[18O]-2   1.872e-10   1.311e-10    -9.728    -9.882    -0.155     (0)  
+[14C](-4)     3.856e-31
+   [14C]H4         3.856e-31   3.862e-31   -30.414   -30.413     0.001     (0)  
+[14C](4)      2.120e-18
+   H[14C]O3-       1.712e-18   1.567e-18   -17.766   -17.805    -0.039     (0)  
+   [14C]O2         3.563e-19   3.569e-19   -18.448   -18.447     0.001     (0)  
+   CaH[14C]O3+     3.616e-20   3.317e-20   -19.442   -19.479    -0.037     (0)  
+   H[14C]O2[18O]-   3.416e-21   3.126e-21   -20.466   -20.505    -0.039     (0)  
+   H[14C]O[18O]O-   3.416e-21   3.126e-21   -20.466   -20.505    -0.039     (0)  
+   H[14C][18O]O2-   3.416e-21   3.126e-21   -20.466   -20.505    -0.039     (0)  
+   Ca[14C]O3       1.982e-21   1.985e-21   -20.703   -20.702     0.001     (0)  
+   [14C]O[18O]     1.482e-21   1.484e-21   -20.829   -20.829     0.001     (0)  
+   [14C]O3-2       1.017e-21   7.124e-22   -20.993   -21.147    -0.155     (0)  
+   CaH[14C]O2[18O]+   7.214e-23   6.618e-23   -22.142   -22.179    -0.037     (0)  
+   CaH[14C]O[18O]O+   7.214e-23   6.618e-23   -22.142   -22.179    -0.037     (0)  
+   CaH[14C][18O]O2+   7.214e-23   6.618e-23   -22.142   -22.179    -0.037     (0)  
+   Ca[14C]O2[18O]   1.186e-23   1.188e-23   -22.926   -22.925     0.001     (0)  
+   H[14C]O[18O]2-   6.816e-24   6.236e-24   -23.166   -23.205    -0.039     (0)  
+   H[14C][18O]2O-   6.816e-24   6.236e-24   -23.166   -23.205    -0.039     (0)  
+   H[14C][18O]O[18O]-   6.816e-24   6.236e-24   -23.166   -23.205    -0.039     (0)  
+   [14C]O2[18O]-2   6.086e-24   4.264e-24   -23.216   -23.370    -0.155     (0)  
 [18O](-2)     1.109e-01
    H2[18O]         1.108e-01   1.991e-03    -0.955    -2.701    -1.746     (0)  
-   HCO[18O]O-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
    HCO2[18O]-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
+   HCO[18O]O-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
    HC[18O]O2-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
 [18O](0)      0.000e+00
-   O[18O]          0.000e+00   0.000e+00   -69.756   -69.755     0.001     (0)  
-   [18O]2          0.000e+00   0.000e+00   -72.757   -72.756     0.001     (0)  
+   O[18O]          0.000e+00   0.000e+00   -70.303   -70.302     0.001     (0)  
+   [18O]2          0.000e+00   0.000e+00   -73.304   -73.303     0.001     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
   [13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
-  [13C]H4(g)      -15.16    -18.02   -2.86  [13C]H4
+  [13C]H4(g)      -14.06    -16.92   -2.86  [13C]H4
   [13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
   [13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
-  [14C][18O]2(g)  -22.30    -23.81   -1.50  [14C][18O]2
-  [14C]H4(g)      -28.61    -31.47   -2.86  [14C]H4
-  [14C]O2(g)      -16.94    -18.41   -1.47  [14C]O2
-  [14C]O[18O](g)  -19.32    -21.11   -1.79  [14C]O[18O]
-  [18O]2(g)       -70.47    -72.76   -2.29  [18O]2
+  [14C][18O]2(g)  -22.34    -23.85   -1.50  [14C][18O]2
+  [14C]H4(g)      -27.55    -30.41   -2.86  [14C]H4
+  [14C]O2(g)      -16.98    -18.45   -1.47  [14C]O2
+  [14C]O[18O](g)  -19.36    -21.15   -1.79  [14C]O[18O]
+  [18O]2(g)       -71.01    -73.30   -2.29  [18O]2
   C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
   Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
   Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
   Ca[13C]O3(s)     -1.96      6.24    8.20  Ca[13C]O3
   Ca[13C]O[18O]2(s)  -6.86      0.84    7.69  Ca[13C]O[18O]2
-  Ca[14C][18O]3(s) -23.47    -15.31    8.15  Ca[14C][18O]3
-  Ca[14C]O2[18O](s) -17.62     -9.91    7.70  Ca[14C]O2[18O]
-  Ca[14C]O3(s)    -15.40     -7.21    8.19  Ca[14C]O3
-  Ca[14C]O[18O]2(s) -20.30    -12.61    7.69  Ca[14C]O[18O]2
+  Ca[14C][18O]3(s) -23.51    -15.35    8.15  Ca[14C][18O]3
+  Ca[14C]O2[18O](s) -17.66     -9.95    7.70  Ca[14C]O2[18O]
+  Ca[14C]O3(s)    -15.44     -7.25    8.19  Ca[14C]O3
+  Ca[14C]O[18O]2(s) -20.34    -12.65    7.69  Ca[14C]O[18O]2
   CaC[18O]3(s)     -8.07      0.09    8.16  CaC[18O]3
   CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
   CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
   Calcite          -0.01     -8.49   -8.48  CaCO3
-  CH4(g)          -13.20    -16.06   -2.86  CH4
+  CH4(g)          -12.11    -14.97   -2.86  CH4
   CO2(g)           -1.53     -3.00   -1.47  CO2
   CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-  H2(g)            -9.36    -12.51   -3.15  H2
+  H2(g)            -9.09    -12.24   -3.15  H2
   H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
   H2O(g)           -1.51     -0.00    1.51  H2O
-  O2(g)           -64.46    -67.36   -2.89  O2
-  O[18O](g)       -67.16    -70.06   -2.89  O[18O]
+  O2(g)           -65.01    -67.90   -2.89  O2
+  O[18O](g)       -67.71    -70.60   -2.89  O[18O]
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -27312,6 +27265,12 @@ Beginning of batch-reaction calculations.
 
 Reaction step 1.
 
+WARNING: Maximum iterations exceeded, 100
+
+WARNING: Numerical method failed with this set of convergence parameters.
+
+WARNING: Trying reduced tolerance 1e-16 ...
+
 Using solution 1.	Solution after simulation 104.
 Using solid solution assemblage 1.	With [14C]
 Using reaction 1.	
@@ -27357,36 +27316,36 @@ Calcite                                     5.00e-04
                            Ca[13C]O3(s)     5.51e-06     5.51e-06     1.10e-02
                       Ca[13C]O2[18O](s)     3.39e-08     3.39e-08     6.78e-05
                       Ca[13C]O[18O]2(s)     6.96e-11     6.96e-11     1.39e-07
-                       Ca[13C][18O]3(s)     4.76e-14     4.76e-14     9.53e-11
-                           Ca[14C]O3(s)     1.81e-19     1.81e-19     3.63e-16
-                      Ca[14C]O2[18O](s)     1.12e-21     1.12e-21     2.23e-18
-                      Ca[14C]O[18O]2(s)     2.29e-24     2.29e-24     4.59e-21
-                       Ca[14C][18O]3(s)     1.01e-27     1.01e-29     2.02e-24
+                       Ca[13C][18O]3(s)     4.76e-14     4.76e-14     9.52e-11
+                           Ca[14C]O3(s)     1.65e-19     1.65e-19     3.31e-16
+                      Ca[14C]O2[18O](s)     1.02e-21     1.02e-21     2.04e-18
+                      Ca[14C]O[18O]2(s)     2.09e-24     2.09e-24     4.18e-21
+                       Ca[14C][18O]3(s)     1.43e-27     4.31e-28     2.86e-24
 
 --------------------------------Isotope Ratios---------------------------------
 
             Isotope Ratio	       Ratio	    Input Units
 
-     R(18O)              	 1.99521e-03	         -4.983  permil    
-     R(13C)              	 1.11696e-02	       -0.94433  permil    
-     R(14C)              	 3.66619e-16	       0.031178  pmc       
-     R(18O) H2O(l)       	 1.99521e-03	        -4.9845  permil    
+     R(18O)              	 1.99521e-03	        -4.9826  permil    
+     R(13C)              	 1.11646e-02	         -1.394  permil    
+     R(14C)              	 3.34394e-16	       0.028438  pmc       
+     R(18O) H2O(l)       	 1.99521e-03	        -4.9842  permil    
      R(18O) OH-          	 1.92124e-03	        -41.872  permil    
      R(18O) H3O+         	 2.04134e-03	         18.024  permil    
-     R(13C) CO2(aq)      	 1.10897e-02	        -8.0941  permil    
-     R(14C) CO2(aq)      	 3.61386e-16	       0.030733  pmc       
+     R(13C) CO2(aq)      	 1.10847e-02	        -8.5406  permil    
+     R(14C) CO2(aq)      	 3.29621e-16	       0.028032  pmc       
      R(18O) CO2(aq)      	 2.07917e-03	          36.89  permil    
-     R(18O) HCO3-        	 1.99521e-03	        -4.9845  permil    
-     R(13C) HCO3-        	 1.11862e-02	        0.53531  permil    
-     R(14C) HCO3-        	 3.67702e-16	        0.03127  pmc       
-     R(18O) CO3-2        	 1.99521e-03	        -4.9845  permil    
-     R(13C) CO3-2        	 1.11701e-02	       -0.90054  permil    
-     R(14C) CO3-2        	 3.66647e-16	        0.03118  pmc       
-     R(13C) CH4(aq)      	 1.10897e-02	        -8.0941  permil    
-     R(14C) CH4(aq)      	 3.61386e-16	       0.030733  pmc       
+     R(18O) HCO3-        	 1.99521e-03	        -4.9842  permil    
+     R(13C) HCO3-        	 1.11811e-02	       0.084955  permil    
+     R(14C) HCO3-        	 3.35381e-16	       0.028522  pmc       
+     R(18O) CO3-2        	 1.99521e-03	        -4.9842  permil    
+     R(13C) CO3-2        	 1.11651e-02	        -1.3503  permil    
+     R(14C) CO3-2        	 3.34420e-16	        0.02844  pmc       
+     R(13C) CH4(aq)      	 1.10847e-02	        -8.5406  permil    
+     R(14C) CH4(aq)      	 3.29621e-16	       0.028032  pmc       
      R(18O) Calcite      	 2.05265e-03	         23.662  permil    
-     R(13C) Calcite      	 1.12083e-02	          2.517  permil    
-     R(14C) Calcite      	 3.69160e-16	       0.031394  pmc       
+     R(13C) Calcite      	 1.12033e-02	         2.0658  permil    
+     R(14C) Calcite      	 3.36711e-16	       0.028635  pmc       
 
 --------------------------------Isotope Alphas---------------------------------
 
@@ -27397,14 +27356,14 @@ Calcite                                     5.00e-04
 Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
 Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
 Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1   -6.7724e-12             0
+Alpha 18O HCO3-/H2O(l)                            1   -5.8842e-12             0
 Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
 Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1   -1.7024e-09             0
+Alpha 18O CO3-2/H2O(l)                            1   -1.6696e-09             0
 Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
 Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
-Alpha 13C CH4(aq)/CO2(aq)                         1   -2.9976e-12             0
-Alpha 14C CH4(aq)/CO2(aq)                         1    1.1768e-11             0
+Alpha 13C CH4(aq)/CO2(aq)                         1   -1.5321e-11             0
+Alpha 14C CH4(aq)/CO2(aq)                         1   -1.4988e-11             0
 Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
 Alpha 13C Calcite/CO2(aq)                    1.0107        10.641        10.641
 Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
@@ -27415,43 +27374,43 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 
 	C                 5.840e-03   5.823e-03
 	Ca                2.451e-03   2.444e-03
-	[13C]             6.523e-05   6.504e-05
-	[14C]             2.141e-18   2.135e-18
+	[13C]             6.520e-05   6.501e-05
+	[14C]             1.953e-18   1.947e-18
 	[18O]             1.109e-01   1.106e-01
 
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.989      Charge balance
-                                       pe  =  -2.301      Adjusted to redox equilibrium
+                                       pe  =  -2.438      Adjusted to redox equilibrium
                         Activity of water  =   0.998
                  Ionic strength (mol/kgw)  =   7.138e-03
                        Mass of water (kg)  =   9.971e-01
                  Total alkalinity (eq/kg)  =   4.902e-03
                        Total CO2 (mol/kg)  =   5.840e-03
-                         Temperature (�C)  =  25.00
-                  Electrical balance (eq)  =   3.457e-13
+                         Temperature (°C)  =  25.00
+                  Electrical balance (eq)  =   3.431e-13
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
-                               Iterations  =  57
+                               Iterations  = 110 (211 overall)
                                   Total H  = 1.110126e+02
                                   Total O  = 5.540996e+01
 
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm�/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
    H3O+            1.111e-07   1.027e-07    -6.954    -6.989    -0.034      0.00
    OH-             1.063e-07   9.713e-08    -6.973    -7.013    -0.039     (0)  
    H2O             5.556e+01   9.980e-01     1.745    -0.001     0.000     18.07
-C(-4)         7.940e-17
-   CH4             7.940e-17   7.953e-17   -16.100   -16.099     0.001     (0)  
+C(-4)         9.892e-16
+   CH4             9.892e-16   9.908e-16   -15.005   -15.004     0.001     (0)  
 C(4)          5.840e-03
    HCO3-           4.703e-03   4.303e-03    -2.328    -2.366    -0.039     (0)  
    CO2             9.958e-04   9.974e-04    -3.002    -3.001     0.001     (0)  
    CaHCO3+         9.932e-05   9.111e-05    -4.003    -4.040    -0.037     (0)  
-   HC[18O]O2-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
    HCO2[18O]-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
    HCO[18O]O-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
+   HC[18O]O2-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
    CaCO3           5.460e-06   5.469e-06    -5.263    -5.262     0.001     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CO3-2           2.801e-06   1.962e-06    -5.553    -5.707    -0.155     (0)  
@@ -27459,8 +27418,8 @@ C(4)          5.840e-03
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-   HC[18O]2O-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HCO[18O]2-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
+   HC[18O]2O-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    CO2[18O]-2      1.677e-08   1.175e-08    -7.776    -7.930    -0.155     (0)  
 Ca            2.451e-03
@@ -27469,102 +27428,102 @@ Ca            2.451e-03
    CaCO3           5.460e-06   5.469e-06    -5.263    -5.262     0.001     (0)  
    CaH[13C]O3+     1.111e-06   1.019e-06    -5.954    -5.992    -0.037     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   Ca[13C]O3       6.099e-08   6.109e-08    -7.215    -7.214     0.001     (0)  
+   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   Ca[13C]O3       6.097e-08   6.107e-08    -7.215    -7.214     0.001     (0)  
    CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-H(0)          5.994e-13
-   H2              2.997e-13   3.002e-13   -12.523   -12.523     0.001     (0)  
+H(0)          1.126e-12
+   H2              5.631e-13   5.640e-13   -12.249   -12.249     0.001     (0)  
 O(0)          0.000e+00
-   O2              0.000e+00   0.000e+00   -67.337   -67.337     0.001     (0)  
-   O[18O]          0.000e+00   0.000e+00   -69.736   -69.736     0.001     (0)  
-[13C](-4)     8.806e-19
-   [13C]H4         8.806e-19   8.820e-19   -18.055   -18.055     0.001     (0)  
-[13C](4)      6.523e-05
-   H[13C]O3-       5.261e-05   4.813e-05    -4.279    -4.318    -0.039     (0)  
+   O2              0.000e+00   0.000e+00   -67.885   -67.884     0.001     (0)  
+   O[18O]          0.000e+00   0.000e+00   -70.284   -70.283     0.001     (0)  
+[13C](-4)     1.096e-17
+   [13C]H4         1.096e-17   1.098e-17   -16.960   -16.959     0.001     (0)  
+[13C](4)      6.520e-05
+   H[13C]O3-       5.259e-05   4.811e-05    -4.279    -4.318    -0.039     (0)  
    [13C]O2         1.104e-05   1.106e-05    -4.957    -4.956     0.001     (0)  
    CaH[13C]O3+     1.111e-06   1.019e-06    -5.954    -5.992    -0.037     (0)  
-   H[13C][18O]O2-   1.050e-07   9.604e-08    -6.979    -7.018    -0.039     (0)  
-   H[13C]O2[18O]-   1.050e-07   9.604e-08    -6.979    -7.018    -0.039     (0)  
-   H[13C]O[18O]O-   1.050e-07   9.604e-08    -6.979    -7.018    -0.039     (0)  
-   Ca[13C]O3       6.099e-08   6.109e-08    -7.215    -7.214     0.001     (0)  
-   [13C]O[18O]     4.592e-08   4.600e-08    -7.338    -7.337     0.001     (0)  
-   [13C]O3-2       3.129e-08   2.192e-08    -7.505    -7.659    -0.155     (0)  
-   CaH[13C]O[18O]O+   2.217e-09   2.033e-09    -8.654    -8.692    -0.037     (0)  
-   CaH[13C][18O]O2+   2.217e-09   2.033e-09    -8.654    -8.692    -0.037     (0)  
-   CaH[13C]O2[18O]+   2.217e-09   2.033e-09    -8.654    -8.692    -0.037     (0)  
-   Ca[13C]O2[18O]   3.651e-10   3.657e-10    -9.438    -9.437     0.001     (0)  
-   H[13C][18O]O[18O]-   2.094e-10   1.916e-10    -9.679    -9.718    -0.039     (0)  
-   H[13C]O[18O]2-   2.094e-10   1.916e-10    -9.679    -9.718    -0.039     (0)  
-   H[13C][18O]2O-   2.094e-10   1.916e-10    -9.679    -9.718    -0.039     (0)  
-   [13C]O2[18O]-2   1.873e-10   1.312e-10    -9.728    -9.882    -0.155     (0)  
-[14C](-4)     2.870e-32
-   [14C]H4         2.870e-32   2.874e-32   -31.542   -31.541     0.001     (0)  
-[14C](4)      2.141e-18
-   H[14C]O3-       1.729e-18   1.582e-18   -17.762   -17.801    -0.039     (0)  
-   [14C]O2         3.599e-19   3.605e-19   -18.444   -18.443     0.001     (0)  
-   CaH[14C]O3+     3.652e-20   3.350e-20   -19.437   -19.475    -0.037     (0)  
-   H[14C][18O]O2-   3.451e-21   3.157e-21   -20.462   -20.501    -0.039     (0)  
-   H[14C]O2[18O]-   3.451e-21   3.157e-21   -20.462   -20.501    -0.039     (0)  
-   H[14C]O[18O]O-   3.451e-21   3.157e-21   -20.462   -20.501    -0.039     (0)  
-   Ca[14C]O3       2.002e-21   2.005e-21   -20.699   -20.698     0.001     (0)  
-   [14C]O[18O]     1.496e-21   1.499e-21   -20.825   -20.824     0.001     (0)  
-   [14C]O3-2       1.027e-21   7.195e-22   -20.988   -21.143    -0.155     (0)  
-   CaH[14C]O[18O]O+   7.287e-23   6.684e-23   -22.137   -22.175    -0.037     (0)  
-   CaH[14C]O2[18O]+   7.287e-23   6.684e-23   -22.137   -22.175    -0.037     (0)  
-   CaH[14C][18O]O2+   7.287e-23   6.684e-23   -22.137   -22.175    -0.037     (0)  
-   Ca[14C]O2[18O]   1.198e-23   1.200e-23   -22.921   -22.921     0.001     (0)  
-   H[14C]O[18O]2-   6.885e-24   6.299e-24   -23.162   -23.201    -0.039     (0)  
-   H[14C][18O]O[18O]-   6.885e-24   6.299e-24   -23.162   -23.201    -0.039     (0)  
-   H[14C][18O]2O-   6.885e-24   6.299e-24   -23.162   -23.201    -0.039     (0)  
-   [14C]O2[18O]-2   6.147e-24   4.307e-24   -23.211   -23.366    -0.155     (0)  
+   H[13C]O2[18O]-   1.049e-07   9.599e-08    -6.979    -7.018    -0.039     (0)  
+   H[13C]O[18O]O-   1.049e-07   9.599e-08    -6.979    -7.018    -0.039     (0)  
+   H[13C][18O]O2-   1.049e-07   9.599e-08    -6.979    -7.018    -0.039     (0)  
+   Ca[13C]O3       6.097e-08   6.107e-08    -7.215    -7.214     0.001     (0)  
+   [13C]O[18O]     4.590e-08   4.598e-08    -7.338    -7.337     0.001     (0)  
+   [13C]O3-2       3.127e-08   2.191e-08    -7.505    -7.659    -0.155     (0)  
+   CaH[13C]O2[18O]+   2.216e-09   2.033e-09    -8.654    -8.692    -0.037     (0)  
+   CaH[13C]O[18O]O+   2.216e-09   2.033e-09    -8.654    -8.692    -0.037     (0)  
+   CaH[13C][18O]O2+   2.216e-09   2.033e-09    -8.654    -8.692    -0.037     (0)  
+   Ca[13C]O2[18O]   3.649e-10   3.655e-10    -9.438    -9.437     0.001     (0)  
+   H[13C]O[18O]2-   2.094e-10   1.915e-10    -9.679    -9.718    -0.039     (0)  
+   H[13C][18O]2O-   2.094e-10   1.915e-10    -9.679    -9.718    -0.039     (0)  
+   H[13C][18O]O[18O]-   2.094e-10   1.915e-10    -9.679    -9.718    -0.039     (0)  
+   [13C]O2[18O]-2   1.872e-10   1.311e-10    -9.728    -9.882    -0.155     (0)  
+[14C](-4)     3.261e-31
+   [14C]H4         3.261e-31   3.266e-31   -30.487   -30.486     0.001     (0)  
+[14C](4)      1.953e-18
+   H[14C]O3-       1.577e-18   1.443e-18   -17.802   -17.841    -0.039     (0)  
+   [14C]O2         3.282e-19   3.288e-19   -18.484   -18.483     0.001     (0)  
+   CaH[14C]O3+     3.331e-20   3.056e-20   -19.477   -19.515    -0.037     (0)  
+   H[14C]O2[18O]-   3.147e-21   2.879e-21   -20.502   -20.541    -0.039     (0)  
+   H[14C]O[18O]O-   3.147e-21   2.879e-21   -20.502   -20.541    -0.039     (0)  
+   H[14C][18O]O2-   3.147e-21   2.879e-21   -20.502   -20.541    -0.039     (0)  
+   Ca[14C]O3       1.826e-21   1.829e-21   -20.738   -20.738     0.001     (0)  
+   [14C]O[18O]     1.365e-21   1.367e-21   -20.865   -20.864     0.001     (0)  
+   [14C]O3-2       9.368e-22   6.562e-22   -21.028   -21.183    -0.155     (0)  
+   CaH[14C]O2[18O]+   6.646e-23   6.097e-23   -22.177   -22.215    -0.037     (0)  
+   CaH[14C]O[18O]O+   6.646e-23   6.097e-23   -22.177   -22.215    -0.037     (0)  
+   CaH[14C][18O]O2+   6.646e-23   6.097e-23   -22.177   -22.215    -0.037     (0)  
+   Ca[14C]O2[18O]   1.093e-23   1.095e-23   -22.961   -22.961     0.001     (0)  
+   H[14C]O[18O]2-   6.280e-24   5.745e-24   -23.202   -23.241    -0.039     (0)  
+   H[14C][18O]2O-   6.280e-24   5.745e-24   -23.202   -23.241    -0.039     (0)  
+   H[14C][18O]O[18O]-   6.280e-24   5.745e-24   -23.202   -23.241    -0.039     (0)  
+   [14C]O2[18O]-2   5.607e-24   3.928e-24   -23.251   -23.406    -0.155     (0)  
 [18O](-2)     1.109e-01
    H2[18O]         1.108e-01   1.991e-03    -0.955    -2.701    -1.746     (0)  
-   HCO[18O]O-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
    HCO2[18O]-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
+   HCO[18O]O-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
    HC[18O]O2-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
 [18O](0)      0.000e+00
-   O[18O]          0.000e+00   0.000e+00   -69.736   -69.736     0.001     (0)  
-   [18O]2          0.000e+00   0.000e+00   -72.737   -72.737     0.001     (0)  
+   O[18O]          0.000e+00   0.000e+00   -70.284   -70.283     0.001     (0)  
+   [18O]2          0.000e+00   0.000e+00   -73.285   -73.284     0.001     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
   [13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
-  [13C]H4(g)      -15.19    -18.05   -2.86  [13C]H4
+  [13C]H4(g)      -14.10    -16.96   -2.86  [13C]H4
   [13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
   [13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
-  [14C][18O]2(g)  -22.34    -23.84   -1.50  [14C][18O]2
-  [14C]H4(g)      -28.68    -31.54   -2.86  [14C]H4
-  [14C]O2(g)      -16.97    -18.44   -1.47  [14C]O2
-  [14C]O[18O](g)  -19.36    -21.14   -1.79  [14C]O[18O]
-  [18O]2(g)       -70.45    -72.74   -2.29  [18O]2
+  [14C][18O]2(g)  -22.38    -23.88   -1.50  [14C][18O]2
+  [14C]H4(g)      -27.63    -30.49   -2.86  [14C]H4
+  [14C]O2(g)      -17.01    -18.48   -1.47  [14C]O2
+  [14C]O[18O](g)  -19.40    -21.18   -1.79  [14C]O[18O]
+  [18O]2(g)       -70.99    -73.28   -2.29  [18O]2
   C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
   Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
   Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
   Ca[13C]O3(s)     -1.96      6.24    8.20  Ca[13C]O3
   Ca[13C]O[18O]2(s)  -6.86      0.84    7.69  Ca[13C]O[18O]2
-  Ca[14C][18O]3(s) -23.50    -15.35    8.15  Ca[14C][18O]3
-  Ca[14C]O2[18O](s) -17.65     -9.95    7.70  Ca[14C]O2[18O]
-  Ca[14C]O3(s)    -15.44     -7.25    8.19  Ca[14C]O3
-  Ca[14C]O[18O]2(s) -20.34    -12.65    7.69  Ca[14C]O[18O]2
+  Ca[14C][18O]3(s) -23.54    -15.39    8.15  Ca[14C][18O]3
+  Ca[14C]O2[18O](s) -17.69     -9.99    7.70  Ca[14C]O2[18O]
+  Ca[14C]O3(s)    -15.48     -7.29    8.19  Ca[14C]O3
+  Ca[14C]O[18O]2(s) -20.38    -12.69    7.69  Ca[14C]O[18O]2
   CaC[18O]3(s)     -8.07      0.09    8.16  CaC[18O]3
   CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
   CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
   Calcite          -0.01     -8.49   -8.48  CaCO3
-  CH4(g)          -13.24    -16.10   -2.86  CH4
+  CH4(g)          -12.14    -15.00   -2.86  CH4
   CO2(g)           -1.53     -3.00   -1.47  CO2
   CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-  H2(g)            -9.37    -12.52   -3.15  H2
+  H2(g)            -9.10    -12.25   -3.15  H2
   H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
   H2O(g)           -1.51     -0.00    1.51  H2O
-  O2(g)           -64.44    -67.34   -2.89  O2
-  O[18O](g)       -67.14    -70.04   -2.89  O[18O]
+  O2(g)           -64.99    -67.88   -2.89  O2
+  O[18O](g)       -67.69    -70.58   -2.89  O[18O]
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -27639,36 +27598,36 @@ Calcite                                     5.00e-04
                            Ca[13C]O3(s)     5.51e-06     5.51e-06     1.10e-02
                       Ca[13C]O2[18O](s)     3.39e-08     3.39e-08     6.78e-05
                       Ca[13C]O[18O]2(s)     6.96e-11     6.96e-11     1.39e-07
-                       Ca[13C][18O]3(s)     4.76e-14     4.76e-14     9.53e-11
-                           Ca[14C]O3(s)     1.67e-19     1.67e-19     3.34e-16
-                      Ca[14C]O2[18O](s)     1.03e-21     1.03e-21     2.06e-18
-                      Ca[14C]O[18O]2(s)     2.11e-24     2.11e-24     4.22e-21
-                       Ca[14C][18O]3(s)     1.01e-27     1.01e-29     2.02e-24
+                       Ca[13C][18O]3(s)     4.76e-14     4.76e-14     9.52e-11
+                           Ca[14C]O3(s)     1.52e-19     1.52e-19     3.05e-16
+                      Ca[14C]O2[18O](s)     9.39e-22     9.39e-22     1.88e-18
+                      Ca[14C]O[18O]2(s)     1.93e-24     1.93e-24     3.85e-21
+                       Ca[14C][18O]3(s)     1.32e-27     3.18e-28     2.64e-24
 
 --------------------------------Isotope Ratios---------------------------------
 
             Isotope Ratio	       Ratio	    Input Units
 
-     R(18O)              	 1.99521e-03	        -4.9828  permil    
-     R(13C)              	 1.11693e-02	       -0.97916  permil    
-     R(14C)              	 3.37739e-16	       0.028722  pmc       
-     R(18O) H2O(l)       	 1.99521e-03	        -4.9843  permil    
+     R(18O)              	 1.99521e-03	        -4.9825  permil    
+     R(13C)              	 1.11646e-02	        -1.3935  permil    
+     R(14C)              	 3.08053e-16	       0.026197  pmc       
+     R(18O) H2O(l)       	 1.99521e-03	         -4.984  permil    
      R(18O) OH-          	 1.92124e-03	        -41.872  permil    
      R(18O) H3O+         	 2.04134e-03	         18.024  permil    
-     R(13C) CO2(aq)      	 1.10893e-02	        -8.1287  permil    
-     R(14C) CO2(aq)      	 3.32919e-16	       0.028312  pmc       
+     R(13C) CO2(aq)      	 1.10847e-02	        -8.5401  permil    
+     R(14C) CO2(aq)      	 3.03656e-16	       0.025824  pmc       
      R(18O) CO2(aq)      	 2.07917e-03	          36.89  permil    
-     R(18O) HCO3-        	 1.99521e-03	        -4.9843  permil    
-     R(13C) HCO3-        	 1.11858e-02	        0.50043  permil    
-     R(14C) HCO3-        	 3.38737e-16	       0.028807  pmc       
-     R(18O) CO3-2        	 1.99521e-03	        -4.9843  permil    
-     R(13C) CO3-2        	 1.11697e-02	       -0.93538  permil    
-     R(14C) CO3-2        	 3.37765e-16	       0.028724  pmc       
-     R(13C) CH4(aq)      	 1.10893e-02	        -8.1287  permil    
-     R(14C) CH4(aq)      	 3.32919e-16	       0.028312  pmc       
-     R(18O) Calcite      	 2.05265e-03	         23.662  permil    
-     R(13C) Calcite      	 1.12080e-02	         2.4821  permil    
-     R(14C) Calcite      	 3.40080e-16	       0.028921  pmc       
+     R(18O) HCO3-        	 1.99521e-03	         -4.984  permil    
+     R(13C) HCO3-        	 1.11812e-02	       0.085435  permil    
+     R(14C) HCO3-        	 3.08963e-16	       0.026275  pmc       
+     R(18O) CO3-2        	 1.99521e-03	         -4.984  permil    
+     R(13C) CO3-2        	 1.11651e-02	        -1.3498  permil    
+     R(14C) CO3-2        	 3.08077e-16	       0.026199  pmc       
+     R(13C) CH4(aq)      	 1.10847e-02	        -8.5401  permil    
+     R(14C) CH4(aq)      	 3.03656e-16	       0.025824  pmc       
+     R(18O) Calcite      	 2.05265e-03	         23.663  permil    
+     R(13C) Calcite      	 1.12033e-02	         2.0663  permil    
+     R(14C) Calcite      	 3.10188e-16	       0.026379  pmc       
 
 --------------------------------Isotope Alphas---------------------------------
 
@@ -27679,14 +27638,14 @@ Calcite                                     5.00e-04
 Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
 Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
 Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1    -4.774e-12             0
+Alpha 18O HCO3-/H2O(l)                            1   -5.8842e-12             0
 Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
 Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1     -1.63e-09             0
+Alpha 18O CO3-2/H2O(l)                            1   -1.6515e-09             0
 Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
 Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
-Alpha 13C CH4(aq)/CO2(aq)                         1   -9.1038e-12             0
-Alpha 14C CH4(aq)/CO2(aq)                         1    7.3275e-12             0
+Alpha 13C CH4(aq)/CO2(aq)                         1    4.2188e-12             0
+Alpha 14C CH4(aq)/CO2(aq)                         1   -1.2212e-11             0
 Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
 Alpha 13C Calcite/CO2(aq)                    1.0107        10.641        10.641
 Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
@@ -27697,36 +27656,36 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 
 	C                 5.840e-03   5.823e-03
 	Ca                2.451e-03   2.444e-03
-	[13C]             6.523e-05   6.504e-05
-	[14C]             1.972e-18   1.967e-18
+	[13C]             6.520e-05   6.501e-05
+	[14C]             1.799e-18   1.794e-18
 	[18O]             1.109e-01   1.106e-01
 
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.989      Charge balance
-                                       pe  =  -2.293      Adjusted to redox equilibrium
+                                       pe  =  -2.448      Adjusted to redox equilibrium
                         Activity of water  =   0.998
                  Ionic strength (mol/kgw)  =   7.138e-03
                        Mass of water (kg)  =   9.971e-01
                  Total alkalinity (eq/kg)  =   4.902e-03
                        Total CO2 (mol/kg)  =   5.840e-03
-                         Temperature (�C)  =  25.00
-                  Electrical balance (eq)  =   3.478e-13
+                         Temperature (°C)  =  25.00
+                  Electrical balance (eq)  =   3.431e-13
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
-                               Iterations  =  32 (133 overall)
+                               Iterations  = 111 (212 overall)
                                   Total H  = 1.110126e+02
                                   Total O  = 5.540996e+01
 
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm�/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
    H3O+            1.111e-07   1.027e-07    -6.954    -6.989    -0.034      0.00
    OH-             1.063e-07   9.713e-08    -6.973    -7.013    -0.039     (0)  
    H2O             5.556e+01   9.980e-01     1.745    -0.001     0.000     18.07
-C(-4)         6.812e-17
-   CH4             6.812e-17   6.823e-17   -16.167   -16.166     0.001     (0)  
+C(-4)         1.179e-15
+   CH4             1.179e-15   1.181e-15   -14.929   -14.928     0.001     (0)  
 C(4)          5.840e-03
    HCO3-           4.703e-03   4.303e-03    -2.328    -2.366    -0.039     (0)  
    CO2             9.958e-04   9.974e-04    -3.002    -3.001     0.001     (0)  
@@ -27738,11 +27697,11 @@ C(4)          5.840e-03
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CO3-2           2.801e-06   1.962e-06    -5.553    -5.707    -0.155     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-   HC[18O]2O-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HCO[18O]2-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
+   HC[18O]2O-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    CO2[18O]-2      1.677e-08   1.175e-08    -7.776    -7.930    -0.155     (0)  
 Ca            2.451e-03
@@ -27751,102 +27710,102 @@ Ca            2.451e-03
    CaCO3           5.460e-06   5.469e-06    -5.263    -5.262     0.001     (0)  
    CaH[13C]O3+     1.111e-06   1.019e-06    -5.954    -5.992    -0.037     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   Ca[13C]O3       6.099e-08   6.109e-08    -7.215    -7.214     0.001     (0)  
+   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   Ca[13C]O3       6.097e-08   6.107e-08    -7.215    -7.214     0.001     (0)  
    CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-H(0)          5.769e-13
-   H2              2.884e-13   2.889e-13   -12.540   -12.539     0.001     (0)  
+H(0)          1.177e-12
+   H2              5.883e-13   5.892e-13   -12.230   -12.230     0.001     (0)  
 O(0)          0.000e+00
-   O2              0.000e+00   0.000e+00   -67.304   -67.303     0.001     (0)  
-   O[18O]          0.000e+00   0.000e+00   -69.703   -69.702     0.001     (0)  
-[13C](-4)     7.554e-19
-   [13C]H4         7.554e-19   7.566e-19   -18.122   -18.121     0.001     (0)  
-[13C](4)      6.523e-05
-   H[13C]O3-       5.261e-05   4.813e-05    -4.279    -4.318    -0.039     (0)  
+   O2              0.000e+00   0.000e+00   -67.923   -67.922     0.001     (0)  
+   O[18O]          0.000e+00   0.000e+00   -70.322   -70.321     0.001     (0)  
+[13C](-4)     1.307e-17
+   [13C]H4         1.307e-17   1.309e-17   -16.884   -16.883     0.001     (0)  
+[13C](4)      6.520e-05
+   H[13C]O3-       5.259e-05   4.811e-05    -4.279    -4.318    -0.039     (0)  
    [13C]O2         1.104e-05   1.106e-05    -4.957    -4.956     0.001     (0)  
    CaH[13C]O3+     1.111e-06   1.019e-06    -5.954    -5.992    -0.037     (0)  
-   H[13C]O2[18O]-   1.050e-07   9.603e-08    -6.979    -7.018    -0.039     (0)  
-   H[13C]O[18O]O-   1.050e-07   9.603e-08    -6.979    -7.018    -0.039     (0)  
-   H[13C][18O]O2-   1.050e-07   9.603e-08    -6.979    -7.018    -0.039     (0)  
-   Ca[13C]O3       6.099e-08   6.109e-08    -7.215    -7.214     0.001     (0)  
-   [13C]O[18O]     4.592e-08   4.599e-08    -7.338    -7.337     0.001     (0)  
-   [13C]O3-2       3.129e-08   2.192e-08    -7.505    -7.659    -0.155     (0)  
-   CaH[13C][18O]O2+   2.217e-09   2.033e-09    -8.654    -8.692    -0.037     (0)  
-   CaH[13C]O2[18O]+   2.217e-09   2.033e-09    -8.654    -8.692    -0.037     (0)  
-   CaH[13C]O[18O]O+   2.217e-09   2.033e-09    -8.654    -8.692    -0.037     (0)  
-   Ca[13C]O2[18O]   3.651e-10   3.657e-10    -9.438    -9.437     0.001     (0)  
-   H[13C][18O]O[18O]-   2.094e-10   1.916e-10    -9.679    -9.718    -0.039     (0)  
-   H[13C]O[18O]2-   2.094e-10   1.916e-10    -9.679    -9.718    -0.039     (0)  
-   H[13C][18O]2O-   2.094e-10   1.916e-10    -9.679    -9.718    -0.039     (0)  
-   [13C]O2[18O]-2   1.873e-10   1.312e-10    -9.728    -9.882    -0.155     (0)  
-[14C](-4)     2.268e-32
-   [14C]H4         2.268e-32   2.271e-32   -31.644   -31.644     0.001     (0)  
-[14C](4)      1.972e-18
-   H[14C]O3-       1.593e-18   1.458e-18   -17.798   -17.836    -0.039     (0)  
-   [14C]O2         3.315e-19   3.321e-19   -18.479   -18.479     0.001     (0)  
-   CaH[14C]O3+     3.364e-20   3.086e-20   -19.473   -19.511    -0.037     (0)  
-   H[14C][18O]O2-   3.179e-21   2.908e-21   -20.498   -20.536    -0.039     (0)  
-   H[14C]O2[18O]-   3.179e-21   2.908e-21   -20.498   -20.536    -0.039     (0)  
-   H[14C]O[18O]O-   3.179e-21   2.908e-21   -20.498   -20.536    -0.039     (0)  
-   Ca[14C]O3       1.844e-21   1.847e-21   -20.734   -20.733     0.001     (0)  
-   [14C]O[18O]     1.379e-21   1.381e-21   -20.861   -20.860     0.001     (0)  
-   [14C]O3-2       9.461e-22   6.628e-22   -21.024   -21.179    -0.155     (0)  
-   CaH[14C]O[18O]O+   6.713e-23   6.158e-23   -22.173   -22.211    -0.037     (0)  
-   CaH[14C]O2[18O]+   6.713e-23   6.158e-23   -22.173   -22.211    -0.037     (0)  
-   CaH[14C][18O]O2+   6.713e-23   6.158e-23   -22.173   -22.211    -0.037     (0)  
-   Ca[14C]O2[18O]   1.104e-23   1.106e-23   -22.957   -22.956     0.001     (0)  
-   H[14C][18O]O[18O]-   6.342e-24   5.802e-24   -23.198   -23.236    -0.039     (0)  
-   H[14C][18O]2O-   6.342e-24   5.802e-24   -23.198   -23.236    -0.039     (0)  
-   H[14C]O[18O]2-   6.342e-24   5.802e-24   -23.198   -23.236    -0.039     (0)  
-   [14C]O2[18O]-2   5.663e-24   3.967e-24   -23.247   -23.402    -0.155     (0)  
+   H[13C]O2[18O]-   1.049e-07   9.599e-08    -6.979    -7.018    -0.039     (0)  
+   H[13C]O[18O]O-   1.049e-07   9.599e-08    -6.979    -7.018    -0.039     (0)  
+   H[13C][18O]O2-   1.049e-07   9.599e-08    -6.979    -7.018    -0.039     (0)  
+   Ca[13C]O3       6.097e-08   6.107e-08    -7.215    -7.214     0.001     (0)  
+   [13C]O[18O]     4.590e-08   4.598e-08    -7.338    -7.337     0.001     (0)  
+   [13C]O3-2       3.127e-08   2.191e-08    -7.505    -7.659    -0.155     (0)  
+   CaH[13C]O2[18O]+   2.216e-09   2.033e-09    -8.654    -8.692    -0.037     (0)  
+   CaH[13C]O[18O]O+   2.216e-09   2.033e-09    -8.654    -8.692    -0.037     (0)  
+   CaH[13C][18O]O2+   2.216e-09   2.033e-09    -8.654    -8.692    -0.037     (0)  
+   Ca[13C]O2[18O]   3.649e-10   3.655e-10    -9.438    -9.437     0.001     (0)  
+   H[13C]O[18O]2-   2.094e-10   1.915e-10    -9.679    -9.718    -0.039     (0)  
+   H[13C][18O]2O-   2.094e-10   1.915e-10    -9.679    -9.718    -0.039     (0)  
+   H[13C][18O]O[18O]-   2.094e-10   1.915e-10    -9.679    -9.718    -0.039     (0)  
+   [13C]O2[18O]-2   1.872e-10   1.311e-10    -9.728    -9.882    -0.155     (0)  
+[14C](-4)     3.579e-31
+   [14C]H4         3.579e-31   3.585e-31   -30.446   -30.446     0.001     (0)  
+[14C](4)      1.799e-18
+   H[14C]O3-       1.453e-18   1.329e-18   -17.838   -17.876    -0.039     (0)  
+   [14C]O2         3.024e-19   3.029e-19   -18.519   -18.519     0.001     (0)  
+   CaH[14C]O3+     3.069e-20   2.815e-20   -19.513   -19.551    -0.037     (0)  
+   H[14C]O2[18O]-   2.899e-21   2.653e-21   -20.538   -20.576    -0.039     (0)  
+   H[14C]O[18O]O-   2.899e-21   2.653e-21   -20.538   -20.576    -0.039     (0)  
+   H[14C][18O]O2-   2.899e-21   2.653e-21   -20.538   -20.576    -0.039     (0)  
+   Ca[14C]O3       1.682e-21   1.685e-21   -20.774   -20.773     0.001     (0)  
+   [14C]O[18O]     1.257e-21   1.259e-21   -20.901   -20.900     0.001     (0)  
+   [14C]O3-2       8.630e-22   6.045e-22   -21.064   -21.219    -0.155     (0)  
+   CaH[14C]O2[18O]+   6.123e-23   5.616e-23   -22.213   -22.251    -0.037     (0)  
+   CaH[14C]O[18O]O+   6.123e-23   5.616e-23   -22.213   -22.251    -0.037     (0)  
+   CaH[14C][18O]O2+   6.123e-23   5.616e-23   -22.213   -22.251    -0.037     (0)  
+   Ca[14C]O2[18O]   1.007e-23   1.009e-23   -22.997   -22.996     0.001     (0)  
+   H[14C]O[18O]2-   5.785e-24   5.292e-24   -23.238   -23.276    -0.039     (0)  
+   H[14C][18O]2O-   5.785e-24   5.292e-24   -23.238   -23.276    -0.039     (0)  
+   H[14C][18O]O[18O]-   5.785e-24   5.292e-24   -23.238   -23.276    -0.039     (0)  
+   [14C]O2[18O]-2   5.165e-24   3.619e-24   -23.287   -23.441    -0.155     (0)  
 [18O](-2)     1.109e-01
    H2[18O]         1.108e-01   1.991e-03    -0.955    -2.701    -1.746     (0)  
-   HCO[18O]O-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
    HCO2[18O]-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
+   HCO[18O]O-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
    HC[18O]O2-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
 [18O](0)      0.000e+00
-   O[18O]          0.000e+00   0.000e+00   -69.703   -69.702     0.001     (0)  
-   [18O]2          0.000e+00   0.000e+00   -72.704   -72.703     0.001     (0)  
+   O[18O]          0.000e+00   0.000e+00   -70.322   -70.321     0.001     (0)  
+   [18O]2          0.000e+00   0.000e+00   -73.323   -73.322     0.001     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
   [13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
-  [13C]H4(g)      -15.26    -18.12   -2.86  [13C]H4
+  [13C]H4(g)      -14.02    -16.88   -2.86  [13C]H4
   [13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
   [13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
-  [14C][18O]2(g)  -22.38    -23.88   -1.50  [14C][18O]2
-  [14C]H4(g)      -28.78    -31.64   -2.86  [14C]H4
-  [14C]O2(g)      -17.01    -18.48   -1.47  [14C]O2
-  [14C]O[18O](g)  -19.39    -21.18   -1.79  [14C]O[18O]
-  [18O]2(g)       -70.41    -72.70   -2.29  [18O]2
+  [14C][18O]2(g)  -22.42    -23.92   -1.50  [14C][18O]2
+  [14C]H4(g)      -27.59    -30.45   -2.86  [14C]H4
+  [14C]O2(g)      -17.05    -18.52   -1.47  [14C]O2
+  [14C]O[18O](g)  -19.43    -21.22   -1.79  [14C]O[18O]
+  [18O]2(g)       -71.03    -73.32   -2.29  [18O]2
   C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
   Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
   Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
   Ca[13C]O3(s)     -1.96      6.24    8.20  Ca[13C]O3
   Ca[13C]O[18O]2(s)  -6.86      0.84    7.69  Ca[13C]O[18O]2
-  Ca[14C][18O]3(s) -23.54    -15.38    8.15  Ca[14C][18O]3
-  Ca[14C]O2[18O](s) -17.69     -9.98    7.70  Ca[14C]O2[18O]
-  Ca[14C]O3(s)    -15.48     -7.28    8.19  Ca[14C]O3
-  Ca[14C]O[18O]2(s) -20.37    -12.68    7.69  Ca[14C]O[18O]2
+  Ca[14C][18O]3(s) -23.58    -15.42    8.15  Ca[14C][18O]3
+  Ca[14C]O2[18O](s) -17.73    -10.02    7.70  Ca[14C]O2[18O]
+  Ca[14C]O3(s)    -15.52     -7.32    8.19  Ca[14C]O3
+  Ca[14C]O[18O]2(s) -20.41    -12.72    7.69  Ca[14C]O[18O]2
   CaC[18O]3(s)     -8.07      0.09    8.16  CaC[18O]3
   CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
   CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
   Calcite          -0.01     -8.49   -8.48  CaCO3
-  CH4(g)          -13.31    -16.17   -2.86  CH4
+  CH4(g)          -12.07    -14.93   -2.86  CH4
   CO2(g)           -1.53     -3.00   -1.47  CO2
   CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-  H2(g)            -9.39    -12.54   -3.15  H2
+  H2(g)            -9.08    -12.23   -3.15  H2
   H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
   H2O(g)           -1.51     -0.00    1.51  H2O
-  O2(g)           -64.41    -67.30   -2.89  O2
-  O[18O](g)       -67.11    -70.00   -2.89  O[18O]
+  O2(g)           -65.03    -67.92   -2.89  O2
+  O[18O](g)       -67.73    -70.62   -2.89  O[18O]
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -27870,6 +27829,12 @@ Beginning of batch-reaction calculations.
 
 Reaction step 1.
 
+WARNING: Maximum iterations exceeded, 100
+
+WARNING: Numerical method failed with this set of convergence parameters.
+
+WARNING: Trying reduced tolerance 1e-16 ...
+
 Using solution 1.	Solution after simulation 106.
 Using solid solution assemblage 1.	With [14C]
 Using reaction 1.	
@@ -27915,36 +27880,36 @@ Calcite                                     5.00e-04
                            Ca[13C]O3(s)     5.51e-06     5.51e-06     1.10e-02
                       Ca[13C]O2[18O](s)     3.39e-08     3.39e-08     6.78e-05
                       Ca[13C]O[18O]2(s)     6.96e-11     6.96e-11     1.39e-07
-                       Ca[13C][18O]3(s)     4.76e-14     4.76e-14     9.53e-11
-                           Ca[14C]O3(s)     1.54e-19     1.54e-19     3.08e-16
-                      Ca[14C]O2[18O](s)     9.48e-22     9.48e-22     1.90e-18
-                      Ca[14C]O[18O]2(s)     1.01e-27     1.00e-29     2.02e-24
-                       Ca[14C][18O]3(s)     1.01e-27     1.00e-29     2.02e-24
+                       Ca[13C][18O]3(s)     4.76e-14     4.76e-14     9.52e-11
+                           Ca[14C]O3(s)     1.40e-19     1.40e-19     2.81e-16
+                      Ca[14C]O2[18O](s)     8.65e-22     8.65e-22     1.73e-18
+                      Ca[14C]O[18O]2(s)     1.78e-24     1.77e-24     3.55e-21
+                       Ca[14C][18O]3(s)     1.21e-27     2.14e-28     2.43e-24
 
 --------------------------------Isotope Ratios---------------------------------
 
             Isotope Ratio	       Ratio	    Input Units
 
-     R(18O)              	 1.99521e-03	        -4.9827  permil    
-     R(13C)              	 1.11689e-02	        -1.0113  permil    
-     R(14C)              	 3.11135e-16	        0.02646  pmc       
-     R(18O) H2O(l)       	 1.99521e-03	        -4.9842  permil    
-     R(18O) OH-          	 1.92124e-03	        -41.872  permil    
+     R(18O)              	 1.99521e-03	        -4.9824  permil    
+     R(13C)              	 1.11646e-02	        -1.3931  permil    
+     R(14C)              	 2.83787e-16	       0.024134  pmc       
+     R(18O) H2O(l)       	 1.99521e-03	        -4.9839  permil    
+     R(18O) OH-          	 1.92124e-03	        -41.871  permil    
      R(18O) H3O+         	 2.04134e-03	         18.024  permil    
-     R(13C) CO2(aq)      	 1.10890e-02	        -8.1606  permil    
-     R(14C) CO2(aq)      	 3.06694e-16	       0.026082  pmc       
+     R(13C) CO2(aq)      	 1.10847e-02	        -8.5397  permil    
+     R(14C) CO2(aq)      	 2.79737e-16	       0.023789  pmc       
      R(18O) CO2(aq)      	 2.07917e-03	          36.89  permil    
-     R(18O) HCO3-        	 1.99521e-03	        -4.9842  permil    
-     R(13C) HCO3-        	 1.11854e-02	        0.46829  permil    
-     R(14C) HCO3-        	 3.12054e-16	       0.026538  pmc       
-     R(18O) CO3-2        	 1.99521e-03	        -4.9842  permil    
-     R(13C) CO3-2        	 1.11694e-02	       -0.96747  permil    
-     R(14C) CO3-2        	 3.11159e-16	       0.026462  pmc       
-     R(13C) CH4(aq)      	 1.10890e-02	        -8.1606  permil    
-     R(14C) CH4(aq)      	 3.06694e-16	       0.026082  pmc       
-     R(18O) Calcite      	 2.05265e-03	         23.662  permil    
-     R(13C) Calcite      	 1.12076e-02	         2.4499  permil    
-     R(14C) Calcite      	 3.13287e-16	       0.026643  pmc       
+     R(18O) HCO3-        	 1.99521e-03	        -4.9839  permil    
+     R(13C) HCO3-        	 1.11812e-02	       0.085877  permil    
+     R(14C) HCO3-        	 2.84625e-16	       0.024205  pmc       
+     R(18O) CO3-2        	 1.99521e-03	        -4.9839  permil    
+     R(13C) CO3-2        	 1.11651e-02	        -1.3493  permil    
+     R(14C) CO3-2        	 2.83809e-16	       0.024136  pmc       
+     R(13C) CH4(aq)      	 1.10847e-02	        -8.5397  permil    
+     R(14C) CH4(aq)      	 2.79737e-16	       0.023789  pmc       
+     R(18O) Calcite      	 2.05265e-03	         23.663  permil    
+     R(13C) Calcite      	 1.12033e-02	         2.0667  permil    
+     R(14C) Calcite      	 2.85754e-16	       0.024301  pmc       
 
 --------------------------------Isotope Alphas---------------------------------
 
@@ -27955,17 +27920,17 @@ Calcite                                     5.00e-04
 Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
 Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
 Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1    -5.218e-12             0
+Alpha 18O HCO3-/H2O(l)                            1   -1.5543e-12             0
 Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
 Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1   -1.6069e-09             0
+Alpha 18O CO3-2/H2O(l)                            1   -1.7256e-09             0
 Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
 Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
-Alpha 13C CH4(aq)/CO2(aq)                         1   -7.7716e-13             0
-Alpha 14C CH4(aq)/CO2(aq)                         1   -3.1086e-12             0
+Alpha 13C CH4(aq)/CO2(aq)                         1    1.1324e-11             0
+Alpha 14C CH4(aq)/CO2(aq)                         1    7.3275e-12             0
 Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
 Alpha 13C Calcite/CO2(aq)                    1.0107        10.641        10.641
-Alpha 14C Calcite/CO2(aq)                    1.0215        21.269        21.282
+Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 
 -----------------------------Solution composition------------------------------
 
@@ -27973,43 +27938,43 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.269        21.282
 
 	C                 5.840e-03   5.823e-03
 	Ca                2.451e-03   2.444e-03
-	[13C]             6.522e-05   6.503e-05
-	[14C]             1.817e-18   1.812e-18
+	[13C]             6.520e-05   6.501e-05
+	[14C]             1.657e-18   1.652e-18
 	[18O]             1.109e-01   1.106e-01
 
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.989      Charge balance
-                                       pe  =  -2.302      Adjusted to redox equilibrium
+                                       pe  =  -2.455      Adjusted to redox equilibrium
                         Activity of water  =   0.998
                  Ionic strength (mol/kgw)  =   7.138e-03
                        Mass of water (kg)  =   9.971e-01
                  Total alkalinity (eq/kg)  =   4.902e-03
                        Total CO2 (mol/kg)  =   5.840e-03
-                         Temperature (�C)  =  25.00
-                  Electrical balance (eq)  =   3.478e-13
+                         Temperature (°C)  =  25.00
+                  Electrical balance (eq)  =   3.431e-13
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
-                               Iterations  =  74
+                               Iterations  = 103 (204 overall)
                                   Total H  = 1.110126e+02
                                   Total O  = 5.540996e+01
 
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm�/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
    H3O+            1.111e-07   1.027e-07    -6.954    -6.989    -0.034      0.00
    OH-             1.063e-07   9.713e-08    -6.973    -7.013    -0.039     (0)  
    H2O             5.556e+01   9.980e-01     1.745    -0.001     0.000     18.07
-C(-4)         8.031e-17
-   CH4             8.031e-17   8.045e-17   -16.095   -16.094     0.001     (0)  
+C(-4)         1.355e-15
+   CH4             1.355e-15   1.357e-15   -14.868   -14.867     0.001     (0)  
 C(4)          5.840e-03
    HCO3-           4.703e-03   4.303e-03    -2.328    -2.366    -0.039     (0)  
    CO2             9.958e-04   9.974e-04    -3.002    -3.001     0.001     (0)  
    CaHCO3+         9.932e-05   9.111e-05    -4.003    -4.040    -0.037     (0)  
+   HCO2[18O]-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
    HCO[18O]O-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
    HC[18O]O2-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
-   HCO2[18O]-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
    CaCO3           5.460e-06   5.469e-06    -5.263    -5.262     0.001     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CO3-2           2.801e-06   1.962e-06    -5.553    -5.707    -0.155     (0)  
@@ -28017,8 +27982,8 @@ C(4)          5.840e-03
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-   HC[18O]2O-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HCO[18O]2-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
+   HC[18O]2O-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    CO2[18O]-2      1.677e-08   1.175e-08    -7.776    -7.930    -0.155     (0)  
 Ca            2.451e-03
@@ -28027,102 +27992,102 @@ Ca            2.451e-03
    CaCO3           5.460e-06   5.469e-06    -5.263    -5.262     0.001     (0)  
    CaH[13C]O3+     1.111e-06   1.019e-06    -5.954    -5.992    -0.037     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   Ca[13C]O3       6.099e-08   6.109e-08    -7.215    -7.214     0.001     (0)  
+   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   Ca[13C]O3       6.097e-08   6.107e-08    -7.215    -7.214     0.001     (0)  
    CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-H(0)          6.011e-13
-   H2              3.006e-13   3.011e-13   -12.522   -12.521     0.001     (0)  
+H(0)          1.218e-12
+   H2              6.091e-13   6.101e-13   -12.215   -12.215     0.001     (0)  
 O(0)          0.000e+00
-   O2              0.000e+00   0.000e+00   -67.340   -67.339     0.001     (0)  
-   O[18O]          0.000e+00   0.000e+00   -69.739   -69.738     0.001     (0)  
-[13C](-4)     8.906e-19
-   [13C]H4         8.906e-19   8.921e-19   -18.050   -18.050     0.001     (0)  
-[13C](4)      6.522e-05
-   H[13C]O3-       5.261e-05   4.813e-05    -4.279    -4.318    -0.039     (0)  
+   O2              0.000e+00   0.000e+00   -67.953   -67.953     0.001     (0)  
+   O[18O]          0.000e+00   0.000e+00   -70.352   -70.352     0.001     (0)  
+[13C](-4)     1.502e-17
+   [13C]H4         1.502e-17   1.504e-17   -16.823   -16.823     0.001     (0)  
+[13C](4)      6.520e-05
+   H[13C]O3-       5.259e-05   4.811e-05    -4.279    -4.318    -0.039     (0)  
    [13C]O2         1.104e-05   1.106e-05    -4.957    -4.956     0.001     (0)  
    CaH[13C]O3+     1.111e-06   1.019e-06    -5.954    -5.992    -0.037     (0)  
-   H[13C]O[18O]O-   1.050e-07   9.603e-08    -6.979    -7.018    -0.039     (0)  
-   H[13C][18O]O2-   1.050e-07   9.603e-08    -6.979    -7.018    -0.039     (0)  
-   H[13C]O2[18O]-   1.050e-07   9.603e-08    -6.979    -7.018    -0.039     (0)  
-   Ca[13C]O3       6.099e-08   6.109e-08    -7.215    -7.214     0.001     (0)  
-   [13C]O[18O]     4.592e-08   4.599e-08    -7.338    -7.337     0.001     (0)  
-   [13C]O3-2       3.129e-08   2.192e-08    -7.505    -7.659    -0.155     (0)  
-   CaH[13C]O2[18O]+   2.217e-09   2.033e-09    -8.654    -8.692    -0.037     (0)  
-   CaH[13C]O[18O]O+   2.217e-09   2.033e-09    -8.654    -8.692    -0.037     (0)  
-   CaH[13C][18O]O2+   2.217e-09   2.033e-09    -8.654    -8.692    -0.037     (0)  
-   Ca[13C]O2[18O]   3.651e-10   3.657e-10    -9.438    -9.437     0.001     (0)  
-   H[13C][18O]O[18O]-   2.094e-10   1.916e-10    -9.679    -9.718    -0.039     (0)  
-   H[13C]O[18O]2-   2.094e-10   1.916e-10    -9.679    -9.718    -0.039     (0)  
-   H[13C][18O]2O-   2.094e-10   1.916e-10    -9.679    -9.718    -0.039     (0)  
-   [13C]O2[18O]-2   1.873e-10   1.312e-10    -9.728    -9.882    -0.155     (0)  
-[14C](-4)     2.463e-32
-   [14C]H4         2.463e-32   2.467e-32   -31.608   -31.608     0.001     (0)  
-[14C](4)      1.817e-18
-   H[14C]O3-       1.468e-18   1.343e-18   -17.833   -17.872    -0.039     (0)  
-   [14C]O2         3.054e-19   3.059e-19   -18.515   -18.514     0.001     (0)  
-   CaH[14C]O3+     3.099e-20   2.843e-20   -19.509   -19.546    -0.037     (0)  
-   H[14C][18O]O2-   2.928e-21   2.679e-21   -20.533   -20.572    -0.039     (0)  
-   H[14C]O2[18O]-   2.928e-21   2.679e-21   -20.533   -20.572    -0.039     (0)  
-   H[14C]O[18O]O-   2.928e-21   2.679e-21   -20.533   -20.572    -0.039     (0)  
-   Ca[14C]O3       1.699e-21   1.702e-21   -20.770   -20.769     0.001     (0)  
-   [14C]O[18O]     1.270e-21   1.272e-21   -20.896   -20.895     0.001     (0)  
-   [14C]O3-2       8.716e-22   6.106e-22   -21.060   -21.214    -0.155     (0)  
-   CaH[14C]O[18O]O+   6.184e-23   5.673e-23   -22.209   -22.246    -0.037     (0)  
-   CaH[14C]O2[18O]+   6.184e-23   5.673e-23   -22.209   -22.246    -0.037     (0)  
-   CaH[14C][18O]O2+   6.184e-23   5.673e-23   -22.209   -22.246    -0.037     (0)  
-   Ca[14C]O2[18O]   1.017e-23   1.019e-23   -22.993   -22.992     0.001     (0)  
-   H[14C][18O]2O-   5.843e-24   5.345e-24   -23.233   -23.272    -0.039     (0)  
-   H[14C]O[18O]2-   5.843e-24   5.345e-24   -23.233   -23.272    -0.039     (0)  
-   H[14C][18O]O[18O]-   5.843e-24   5.345e-24   -23.233   -23.272    -0.039     (0)  
-   [14C]O2[18O]-2   5.217e-24   3.655e-24   -23.283   -23.437    -0.155     (0)  
+   H[13C]O2[18O]-   1.049e-07   9.599e-08    -6.979    -7.018    -0.039     (0)  
+   H[13C]O[18O]O-   1.049e-07   9.599e-08    -6.979    -7.018    -0.039     (0)  
+   H[13C][18O]O2-   1.049e-07   9.599e-08    -6.979    -7.018    -0.039     (0)  
+   Ca[13C]O3       6.097e-08   6.107e-08    -7.215    -7.214     0.001     (0)  
+   [13C]O[18O]     4.590e-08   4.598e-08    -7.338    -7.337     0.001     (0)  
+   [13C]O3-2       3.127e-08   2.191e-08    -7.505    -7.659    -0.155     (0)  
+   CaH[13C]O2[18O]+   2.216e-09   2.033e-09    -8.654    -8.692    -0.037     (0)  
+   CaH[13C]O[18O]O+   2.216e-09   2.033e-09    -8.654    -8.692    -0.037     (0)  
+   CaH[13C][18O]O2+   2.216e-09   2.033e-09    -8.654    -8.692    -0.037     (0)  
+   Ca[13C]O2[18O]   3.649e-10   3.655e-10    -9.438    -9.437     0.001     (0)  
+   H[13C]O[18O]2-   2.094e-10   1.915e-10    -9.679    -9.718    -0.039     (0)  
+   H[13C][18O]2O-   2.094e-10   1.915e-10    -9.679    -9.718    -0.039     (0)  
+   H[13C][18O]O[18O]-   2.094e-10   1.915e-10    -9.679    -9.718    -0.039     (0)  
+   [13C]O2[18O]-2   1.872e-10   1.311e-10    -9.728    -9.882    -0.155     (0)  
+[14C](-4)     3.790e-31
+   [14C]H4         3.790e-31   3.796e-31   -30.421   -30.421     0.001     (0)  
+[14C](4)      1.657e-18
+   H[14C]O3-       1.339e-18   1.225e-18   -17.873   -17.912    -0.039     (0)  
+   [14C]O2         2.786e-19   2.790e-19   -18.555   -18.554     0.001     (0)  
+   CaH[14C]O3+     2.827e-20   2.593e-20   -19.549   -19.586    -0.037     (0)  
+   H[14C]O2[18O]-   2.671e-21   2.444e-21   -20.573   -20.612    -0.039     (0)  
+   H[14C]O[18O]O-   2.671e-21   2.444e-21   -20.573   -20.612    -0.039     (0)  
+   H[14C][18O]O2-   2.671e-21   2.444e-21   -20.573   -20.612    -0.039     (0)  
+   Ca[14C]O3       1.550e-21   1.552e-21   -20.810   -20.809     0.001     (0)  
+   [14C]O[18O]     1.158e-21   1.160e-21   -20.936   -20.935     0.001     (0)  
+   [14C]O3-2       7.950e-22   5.569e-22   -21.100   -21.254    -0.155     (0)  
+   CaH[14C]O2[18O]+   5.640e-23   5.174e-23   -22.249   -22.286    -0.037     (0)  
+   CaH[14C]O[18O]O+   5.640e-23   5.174e-23   -22.249   -22.286    -0.037     (0)  
+   CaH[14C][18O]O2+   5.640e-23   5.174e-23   -22.249   -22.286    -0.037     (0)  
+   Ca[14C]O2[18O]   9.276e-24   9.291e-24   -23.033   -23.032     0.001     (0)  
+   H[14C]O[18O]2-   5.329e-24   4.876e-24   -23.273   -23.312    -0.039     (0)  
+   H[14C][18O]2O-   5.329e-24   4.876e-24   -23.273   -23.312    -0.039     (0)  
+   H[14C][18O]O[18O]-   5.329e-24   4.876e-24   -23.273   -23.312    -0.039     (0)  
+   [14C]O2[18O]-2   4.758e-24   3.334e-24   -23.323   -23.477    -0.155     (0)  
 [18O](-2)     1.109e-01
    H2[18O]         1.108e-01   1.991e-03    -0.955    -2.701    -1.746     (0)  
-   HCO[18O]O-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
    HCO2[18O]-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
+   HCO[18O]O-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
    HC[18O]O2-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
 [18O](0)      0.000e+00
-   O[18O]          0.000e+00   0.000e+00   -69.739   -69.738     0.001     (0)  
-   [18O]2          0.000e+00   0.000e+00   -72.740   -72.739     0.001     (0)  
+   O[18O]          0.000e+00   0.000e+00   -70.352   -70.352     0.001     (0)  
+   [18O]2          0.000e+00   0.000e+00   -73.353   -73.353     0.001     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
   [13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
-  [13C]H4(g)      -15.19    -18.05   -2.86  [13C]H4
+  [13C]H4(g)      -13.96    -16.82   -2.86  [13C]H4
   [13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
   [13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
-  [14C][18O]2(g)  -22.41    -23.91   -1.50  [14C][18O]2
-  [14C]H4(g)      -28.75    -31.61   -2.86  [14C]H4
-  [14C]O2(g)      -17.05    -18.51   -1.47  [14C]O2
-  [14C]O[18O](g)  -19.43    -21.21   -1.79  [14C]O[18O]
-  [18O]2(g)       -70.45    -72.74   -2.29  [18O]2
+  [14C][18O]2(g)  -22.45    -23.95   -1.50  [14C][18O]2
+  [14C]H4(g)      -27.56    -30.42   -2.86  [14C]H4
+  [14C]O2(g)      -17.09    -18.55   -1.47  [14C]O2
+  [14C]O[18O](g)  -19.47    -21.25   -1.79  [14C]O[18O]
+  [18O]2(g)       -71.06    -73.35   -2.29  [18O]2
   C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
   Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
   Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
   Ca[13C]O3(s)     -1.96      6.24    8.20  Ca[13C]O3
   Ca[13C]O[18O]2(s)  -6.86      0.84    7.69  Ca[13C]O[18O]2
-  Ca[14C][18O]3(s) -23.57    -15.42    8.15  Ca[14C][18O]3
-  Ca[14C]O2[18O](s) -17.72    -10.02    7.70  Ca[14C]O2[18O]
-  Ca[14C]O3(s)    -15.51     -7.32    8.19  Ca[14C]O3
-  Ca[14C]O[18O]2(s) -20.41    -12.72    7.69  Ca[14C]O[18O]2
+  Ca[14C][18O]3(s) -23.61    -15.46    8.15  Ca[14C][18O]3
+  Ca[14C]O2[18O](s) -17.76    -10.06    7.70  Ca[14C]O2[18O]
+  Ca[14C]O3(s)    -15.55     -7.36    8.19  Ca[14C]O3
+  Ca[14C]O[18O]2(s) -20.45    -12.76    7.69  Ca[14C]O[18O]2
   CaC[18O]3(s)     -8.07      0.09    8.16  CaC[18O]3
   CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
   CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
   Calcite          -0.01     -8.49   -8.48  CaCO3
-  CH4(g)          -13.23    -16.09   -2.86  CH4
+  CH4(g)          -12.01    -14.87   -2.86  CH4
   CO2(g)           -1.53     -3.00   -1.47  CO2
   CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-  H2(g)            -9.37    -12.52   -3.15  H2
+  H2(g)            -9.06    -12.21   -3.15  H2
   H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
   H2O(g)           -1.51     -0.00    1.51  H2O
-  O2(g)           -64.45    -67.34   -2.89  O2
-  O[18O](g)       -67.15    -70.04   -2.89  O[18O]
+  O2(g)           -65.06    -67.95   -2.89  O2
+  O[18O](g)       -67.76    -70.65   -2.89  O[18O]
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -28236,7 +28201,7 @@ Calcite added:             0            0            0
                        Mass of water (kg)  =   1.000e+00
                  Total alkalinity (eq/kg)  =   1.366e-18
                        Total CO2 (mol/kg)  =   3.444e-03
-                         Temperature (�C)  =  25.00
+                         Temperature (°C)  =  25.00
                   Electrical balance (eq)  =  -1.366e-18
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
                                Iterations  =   7
@@ -28246,7 +28211,7 @@ Calcite added:             0            0            0
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm�/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
    H3O+            3.919e-05   3.891e-05    -4.407    -4.410    -0.003      0.00
    OH-             2.592e-10   2.573e-10    -9.586    -9.590    -0.003     (0)  
@@ -28388,14 +28353,14 @@ Calcite                                     0.00e+00
 Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
 Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
 Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1    4.4409e-13             0
+Alpha 18O HCO3-/H2O(l)                            1    1.5543e-12             0
 Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
 Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1    3.6702e-09             0
+Alpha 18O CO3-2/H2O(l)                            1    3.6713e-09             0
 Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
 Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
-Alpha 13C CH4(aq)/CO2(aq)                         1    2.2204e-13             0
-Alpha 14C CH4(aq)/CO2(aq)                         1   -4.1078e-12             0
+Alpha 13C CH4(aq)/CO2(aq)                         1    1.3323e-12             0
+Alpha 14C CH4(aq)/CO2(aq)                         1   -7.7716e-13             0
 
 -----------------------------Solution composition------------------------------
 
@@ -28410,14 +28375,14 @@ Alpha 14C CH4(aq)/CO2(aq)                         1   -4.1078e-12             0
 ----------------------------Description of solution----------------------------
 
                                        pH  =   5.863      Charge balance
-                                       pe  =   0.291      Adjusted to redox equilibrium
+                                       pe  =   0.247      Adjusted to redox equilibrium
                         Activity of water  =   0.998
                  Ionic strength (mol/kgw)  =   1.495e-03
                        Mass of water (kg)  =   9.971e-01
                  Total alkalinity (eq/kg)  =   1.003e-03
                        Total CO2 (mol/kg)  =   3.912e-03
-                         Temperature (�C)  =  25.00
-                  Electrical balance (eq)  =   3.320e-14
+                         Temperature (°C)  =  25.00
+                  Electrical balance (eq)  =   3.367e-14
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
                                Iterations  =  18
                                   Total H  = 1.110126e+02
@@ -28426,49 +28391,49 @@ Alpha 14C CH4(aq)/CO2(aq)                         1   -4.1078e-12             0
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm�/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
    H3O+            1.426e-06   1.369e-06    -5.846    -5.863    -0.018      0.00
    OH-             7.606e-09   7.282e-09    -8.119    -8.138    -0.019     (0)  
    H2O             5.556e+01   9.980e-01     1.745    -0.001     0.000     18.07
-C(-4)         4.255e-28
-   CH4             4.255e-28   4.256e-28   -27.371   -27.371     0.000     (0)  
+C(-4)         9.506e-28
+   CH4             9.506e-28   9.510e-28   -27.022   -27.022     0.000     (0)  
 C(4)          3.912e-03
    CO2             2.907e-03   2.908e-03    -2.537    -2.536     0.000     (0)  
    HCO3-           9.821e-04   9.406e-04    -3.008    -3.027    -0.019     (0)  
    CO[18O]         1.209e-05   1.209e-05    -4.918    -4.918     0.000     (0)  
    CaHCO3+         5.241e-06   5.023e-06    -5.281    -5.299    -0.018     (0)  
-   HC[18O]O2-      1.959e-06   1.877e-06    -5.708    -5.727    -0.019     (0)  
-   HCO[18O]O-      1.959e-06   1.877e-06    -5.708    -5.727    -0.019     (0)  
    HCO2[18O]-      1.959e-06   1.877e-06    -5.708    -5.727    -0.019     (0)  
+   HCO[18O]O-      1.959e-06   1.877e-06    -5.708    -5.727    -0.019     (0)  
+   HC[18O]O2-      1.959e-06   1.877e-06    -5.708    -5.727    -0.019     (0)  
    CO3-2           3.822e-08   3.216e-08    -7.418    -7.493    -0.075     (0)  
    CaCO3           2.260e-08   2.261e-08    -7.646    -7.646     0.000     (0)  
    C[18O]2         1.257e-08   1.257e-08    -7.901    -7.901     0.000     (0)  
    CaHCO2[18O]+    1.046e-08   1.002e-08    -7.981    -7.999    -0.018     (0)  
-   CaHC[18O]O2+    1.046e-08   1.002e-08    -7.981    -7.999    -0.018     (0)  
    CaHCO[18O]O+    1.046e-08   1.002e-08    -7.981    -7.999    -0.018     (0)  
+   CaHC[18O]O2+    1.046e-08   1.002e-08    -7.981    -7.999    -0.018     (0)  
 Ca            5.014e-04
    Ca+2            4.961e-04   4.184e-04    -3.304    -3.378    -0.074     (0)  
    CaHCO3+         5.241e-06   5.023e-06    -5.281    -5.299    -0.018     (0)  
    CaH[13C]O3+     5.770e-08   5.530e-08    -7.239    -7.257    -0.018     (0)  
    CaCO3           2.260e-08   2.261e-08    -7.646    -7.646     0.000     (0)  
    CaHCO2[18O]+    1.046e-08   1.002e-08    -7.981    -7.999    -0.018     (0)  
-   CaHC[18O]O2+    1.046e-08   1.002e-08    -7.981    -7.999    -0.018     (0)  
    CaHCO[18O]O+    1.046e-08   1.002e-08    -7.981    -7.999    -0.018     (0)  
-H(0)          6.986e-16
-   H2              3.493e-16   3.494e-16   -15.457   -15.457     0.000     (0)  
+   CaHC[18O]O2+    1.046e-08   1.002e-08    -7.981    -7.999    -0.018     (0)  
+H(0)          8.541e-16
+   H2              4.271e-16   4.272e-16   -15.370   -15.369     0.000     (0)  
 O(0)          0.000e+00
-   O2              0.000e+00   0.000e+00   -61.469   -61.468     0.000     (0)  
-   O[18O]          0.000e+00   0.000e+00   -63.868   -63.867     0.000     (0)  
-[13C](-4)     4.644e-30
-   [13C]H4         4.644e-30   4.646e-30   -29.333   -29.333     0.000     (0)  
+   O2              0.000e+00   0.000e+00   -61.643   -61.643     0.000     (0)  
+   O[18O]          0.000e+00   0.000e+00   -64.042   -64.042     0.000     (0)  
+[13C](-4)     1.038e-29
+   [13C]H4         1.038e-29   1.038e-29   -28.984   -28.984     0.000     (0)  
 [13C](4)      4.280e-05
    [13C]O2         3.173e-05   3.174e-05    -4.499    -4.498     0.000     (0)  
    H[13C]O3-       1.081e-05   1.036e-05    -4.966    -4.985    -0.019     (0)  
    [13C]O[18O]     1.319e-07   1.320e-07    -6.880    -6.879     0.000     (0)  
    CaH[13C]O3+     5.770e-08   5.530e-08    -7.239    -7.257    -0.018     (0)  
-   H[13C]O[18O]O-   2.157e-08   2.066e-08    -7.666    -7.685    -0.019     (0)  
    H[13C]O2[18O]-   2.157e-08   2.066e-08    -7.666    -7.685    -0.019     (0)  
+   H[13C]O[18O]O-   2.157e-08   2.066e-08    -7.666    -7.685    -0.019     (0)  
    H[13C][18O]O2-   2.157e-08   2.066e-08    -7.666    -7.685    -0.019     (0)  
    [13C]O3-2       4.202e-10   3.535e-10    -9.377    -9.452    -0.075     (0)  
    Ca[13C]O3       2.484e-10   2.485e-10    -9.605    -9.605     0.000     (0)  
@@ -28476,52 +28441,52 @@ O(0)          0.000e+00
    CaH[13C]O2[18O]+   1.151e-10   1.103e-10    -9.939    -9.957    -0.018     (0)  
    CaH[13C]O[18O]O+   1.151e-10   1.103e-10    -9.939    -9.957    -0.018     (0)  
    CaH[13C][18O]O2+   1.151e-10   1.103e-10    -9.939    -9.957    -0.018     (0)  
+   H[13C]O[18O]2-   4.304e-11   4.122e-11   -10.366   -10.385    -0.019     (0)  
    H[13C][18O]2O-   4.304e-11   4.122e-11   -10.366   -10.385    -0.019     (0)  
    H[13C][18O]O[18O]-   4.304e-11   4.122e-11   -10.366   -10.385    -0.019     (0)  
-   H[13C]O[18O]2-   4.304e-11   4.122e-11   -10.366   -10.385    -0.019     (0)  
-[14C](-4)     4.397e-40
-   [14C]H4         4.397e-40   4.398e-40   -39.357   -39.357     0.000     (0)  
+[14C](-4)     9.824e-40
+   [14C]H4         9.824e-40   9.828e-40   -39.008   -39.008     0.000     (0)  
 [14C](4)      4.061e-15
    [14C]O2         3.004e-15   3.005e-15   -14.522   -14.522     0.000     (0)  
    H[14C]O3-       1.033e-15   9.890e-16   -14.986   -15.005    -0.019     (0)  
    [14C]O[18O]     1.249e-17   1.250e-17   -16.903   -16.903     0.000     (0)  
    CaH[14C]O3+     5.511e-18   5.281e-18   -17.259   -17.277    -0.018     (0)  
-   H[14C][18O]O2-   2.060e-18   1.973e-18   -17.686   -17.705    -0.019     (0)  
-   H[14C]O[18O]O-   2.060e-18   1.973e-18   -17.686   -17.705    -0.019     (0)  
    H[14C]O2[18O]-   2.060e-18   1.973e-18   -17.686   -17.705    -0.019     (0)  
+   H[14C]O[18O]O-   2.060e-18   1.973e-18   -17.686   -17.705    -0.019     (0)  
+   H[14C][18O]O2-   2.060e-18   1.973e-18   -17.686   -17.705    -0.019     (0)  
    [14C]O3-2       4.008e-20   3.372e-20   -19.397   -19.472    -0.075     (0)  
    Ca[14C]O3       2.369e-20   2.370e-20   -19.625   -19.625     0.000     (0)  
    [14C][18O]2     1.299e-20   1.299e-20   -19.887   -19.886     0.000     (0)  
    CaH[14C]O2[18O]+   1.099e-20   1.054e-20   -19.959   -19.977    -0.018     (0)  
-   CaH[14C][18O]O2+   1.099e-20   1.054e-20   -19.959   -19.977    -0.018     (0)  
    CaH[14C]O[18O]O+   1.099e-20   1.054e-20   -19.959   -19.977    -0.018     (0)  
+   CaH[14C][18O]O2+   1.099e-20   1.054e-20   -19.959   -19.977    -0.018     (0)  
    H[14C]O[18O]2-   4.111e-21   3.937e-21   -20.386   -20.405    -0.019     (0)  
-   H[14C][18O]O[18O]-   4.111e-21   3.937e-21   -20.386   -20.405    -0.019     (0)  
    H[14C][18O]2O-   4.111e-21   3.937e-21   -20.386   -20.405    -0.019     (0)  
+   H[14C][18O]O[18O]-   4.111e-21   3.937e-21   -20.386   -20.405    -0.019     (0)  
 [18O](-2)     1.109e-01
    H2[18O]         1.108e-01   1.991e-03    -0.955    -2.701    -1.746     (0)  
    CO[18O]         1.209e-05   1.209e-05    -4.918    -4.918     0.000     (0)  
-   HCO[18O]O-      1.959e-06   1.877e-06    -5.708    -5.727    -0.019     (0)  
    HCO2[18O]-      1.959e-06   1.877e-06    -5.708    -5.727    -0.019     (0)  
+   HCO[18O]O-      1.959e-06   1.877e-06    -5.708    -5.727    -0.019     (0)  
    HC[18O]O2-      1.959e-06   1.877e-06    -5.708    -5.727    -0.019     (0)  
    [13C]O[18O]     1.319e-07   1.320e-07    -6.880    -6.879     0.000     (0)  
 [18O](0)      0.000e+00
-   O[18O]          0.000e+00   0.000e+00   -63.868   -63.867     0.000     (0)  
-   [18O]2          0.000e+00   0.000e+00   -66.869   -66.868     0.000     (0)  
+   O[18O]          0.000e+00   0.000e+00   -64.042   -64.042     0.000     (0)  
+   [18O]2          0.000e+00   0.000e+00   -67.043   -67.043     0.000     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
   [13C][18O]2(g)   -8.40     -9.90   -1.50  [13C][18O]2
-  [13C]H4(g)      -26.47    -29.33   -2.86  [13C]H4
+  [13C]H4(g)      -26.12    -28.98   -2.86  [13C]H4
   [13C]O2(g)       -3.03     -4.50   -1.47  [13C]O2
   [13C]O[18O](g)   -5.41     -7.20   -1.79  [13C]O[18O]
   [14C][18O]2(g)  -18.42    -19.92   -1.50  [14C][18O]2
-  [14C]H4(g)      -36.50    -39.36   -2.86  [14C]H4
+  [14C]H4(g)      -36.15    -39.01   -2.86  [14C]H4
   [14C]O2(g)      -13.05    -14.52   -1.47  [14C]O2
   [14C]O[18O](g)  -15.44    -17.22   -1.79  [14C]O[18O]
-  [18O]2(g)       -64.58    -66.87   -2.29  [18O]2
+  [18O]2(g)       -64.75    -67.04   -2.29  [18O]2
   C[18O]2(g)       -6.43     -7.94   -1.50  C[18O]2
   Ca[13C][18O]3(s) -12.41     -4.25    8.16  Ca[13C][18O]3
   Ca[13C]O2[18O](s)  -6.56      1.15    7.71  Ca[13C]O2[18O]
@@ -28535,14 +28500,14 @@ O(0)          0.000e+00
   CaCO2[18O](s)    -4.60      3.11    7.71  CaCO2[18O]
   CaCO[18O]2(s)    -7.29      0.41    7.70  CaCO[18O]2
   Calcite          -2.39    -10.87   -8.48  CaCO3
-  CH4(g)          -24.51    -27.37   -2.86  CH4
+  CH4(g)          -24.16    -27.02   -2.86  CH4
   CO2(g)           -1.07     -2.54   -1.47  CO2
   CO[18O](g)       -3.45     -5.24   -1.79  CO[18O]
-  H2(g)           -12.31    -15.46   -3.15  H2
+  H2(g)           -12.22    -15.37   -3.15  H2
   H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
   H2O(g)           -1.51     -0.00    1.51  H2O
-  O2(g)           -58.58    -61.47   -2.89  O2
-  O[18O](g)       -61.28    -64.17   -2.89  O[18O]
+  O2(g)           -58.75    -61.64   -2.89  O2
+  O[18O](g)       -61.45    -64.34   -2.89  O[18O]
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -28610,7 +28575,6 @@ Calcite                                     0.00e+00
      R(18O) H2O(l)       	 1.99517e-03	        -5.0019  permil    
      R(18O) OH-          	 1.92120e-03	        -41.889  permil    
      R(18O) H3O+         	 2.04131e-03	         18.006  permil    
-     R(18O) O2(aq)       	 1.99517e-03	        -5.0019  permil    
      R(13C) CO2(aq)      	 1.09260e-02	        -22.736  permil    
      R(14C) CO2(aq)      	 9.14074e-13	         77.735  pmc       
      R(18O) CO2(aq)      	 2.07914e-03	         36.872  permil    
@@ -28620,6 +28584,8 @@ Calcite                                     0.00e+00
      R(18O) CO3-2        	 1.99517e-03	        -5.0019  permil    
      R(13C) CO3-2        	 1.10052e-02	        -15.648  permil    
      R(14C) CO3-2        	 9.27381e-13	         78.866  pmc       
+     R(13C) CH4(aq)      	 1.09260e-02	        -22.736  permil    
+     R(14C) CH4(aq)      	 0.00000e+00	              0  pmc       
 
 --------------------------------Isotope Alphas---------------------------------
 
@@ -28629,14 +28595,15 @@ Calcite                                     0.00e+00
 
 Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
 Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
-Alpha 18O O2(aq)/H2O(l)                           1   -2.2563e-09             0
 Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1   -2.2204e-13             0
+Alpha 18O HCO3-/H2O(l)                            1   -2.2204e-12             0
 Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
 Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1   -1.2307e-09             0
+Alpha 18O CO3-2/H2O(l)                            1   -1.9496e-09             0
 Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
 Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
+Alpha 13C CH4(aq)/CO2(aq)                         1             0             0
+Alpha 14C CH4(aq)/CO2(aq)                         0         -1000             0
 
 -----------------------------Solution composition------------------------------
 
@@ -28651,122 +28618,122 @@ Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.235      Charge balance
-                                       pe  =  11.669      Adjusted to redox equilibrium
+                                       pe  =   0.081      Adjusted to redox equilibrium
                         Activity of water  =   0.998
                  Ionic strength (mol/kgw)  =   2.970e-03
                        Mass of water (kg)  =   9.971e-01
                  Total alkalinity (eq/kg)  =   2.006e-03
                        Total CO2 (mol/kg)  =   4.408e-03
-                         Temperature (�C)  =  25.00
-                  Electrical balance (eq)  =   3.429e-14
+                         Temperature (°C)  =  25.00
+                  Electrical balance (eq)  =   3.501e-14
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
-                               Iterations  =  16
+                               Iterations  =   5
                                   Total H  = 1.110126e+02
                                   Total O  = 5.540564e+01
 
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm�/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
    H3O+            6.146e-07   5.816e-07    -6.211    -6.235    -0.024      0.00
    OH-             1.821e-08   1.714e-08    -7.740    -7.766    -0.026     (0)  
    H2O             5.556e+01   9.980e-01     1.745    -0.001     0.000     18.07
-C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -121.450  -121.450     0.000     (0)  
+C(-4)         1.780e-29
+   CH4             1.780e-29   1.781e-29   -28.750   -28.749     0.000     (0)  
 C(4)          4.408e-03
    CO2             2.414e-03   2.416e-03    -2.617    -2.617     0.000     (0)  
    HCO3-           1.953e-03   1.840e-03    -2.709    -2.735    -0.026     (0)  
    CaHCO3+         1.936e-05   1.827e-05    -4.713    -4.738    -0.025     (0)  
    CO[18O]         1.004e-05   1.005e-05    -4.998    -4.998     0.000     (0)  
-   HCO[18O]O-      3.896e-06   3.670e-06    -5.409    -5.435    -0.026     (0)  
    HCO2[18O]-      3.896e-06   3.670e-06    -5.409    -5.435    -0.026     (0)  
+   HCO[18O]O-      3.896e-06   3.670e-06    -5.409    -5.435    -0.026     (0)  
    HC[18O]O2-      3.896e-06   3.670e-06    -5.409    -5.435    -0.026     (0)  
    CaCO3           1.934e-07   1.935e-07    -6.714    -6.713     0.000     (0)  
    CO3-2           1.880e-07   1.481e-07    -6.726    -6.830    -0.104     (0)  
    CaHCO2[18O]+    3.863e-08   3.644e-08    -7.413    -7.438    -0.025     (0)  
-   CaHC[18O]O2+    3.863e-08   3.644e-08    -7.413    -7.438    -0.025     (0)  
    CaHCO[18O]O+    3.863e-08   3.644e-08    -7.413    -7.438    -0.025     (0)  
+   CaHC[18O]O2+    3.863e-08   3.644e-08    -7.413    -7.438    -0.025     (0)  
    C[18O]2         1.044e-08   1.044e-08    -7.981    -7.981     0.000     (0)  
    HCO[18O]2-      7.773e-09   7.323e-09    -8.109    -8.135    -0.026     (0)  
-   HC[18O]O[18O]-   7.773e-09   7.323e-09    -8.109    -8.135    -0.026     (0)  
    HC[18O]2O-      7.773e-09   7.323e-09    -8.109    -8.135    -0.026     (0)  
+   HC[18O]O[18O]-   7.773e-09   7.323e-09    -8.109    -8.135    -0.026     (0)  
 Ca            1.003e-03
    Ca+2            9.830e-04   7.781e-04    -3.007    -3.109    -0.102     (0)  
    CaHCO3+         1.936e-05   1.827e-05    -4.713    -4.738    -0.025     (0)  
    CaH[13C]O3+     2.134e-07   2.013e-07    -6.671    -6.696    -0.025     (0)  
    CaCO3           1.934e-07   1.935e-07    -6.714    -6.713     0.000     (0)  
    CaHCO2[18O]+    3.863e-08   3.644e-08    -7.413    -7.438    -0.025     (0)  
-   CaHC[18O]O2+    3.863e-08   3.644e-08    -7.413    -7.438    -0.025     (0)  
    CaHCO[18O]O+    3.863e-08   3.644e-08    -7.413    -7.438    -0.025     (0)  
+   CaHC[18O]O2+    3.863e-08   3.644e-08    -7.413    -7.438    -0.025     (0)  
    Ca[13C]O3       2.128e-09   2.130e-09    -8.672    -8.672     0.000     (0)  
    CaCO2[18O]      1.158e-09   1.158e-09    -8.936    -8.936     0.000     (0)  
-H(0)          2.210e-39
-   H2              1.105e-39   1.106e-39   -38.957   -38.956     0.000     (0)  
-O(0)          6.812e-15
-   O2              3.393e-15   3.395e-15   -14.469   -14.469     0.000     (0)  
-   O[18O]          1.354e-17   1.355e-17   -16.868   -16.868     0.000     (0)  
-[13C](-4)     0.000e+00
-   [13C]H4         0.000e+00   0.000e+00  -123.412  -123.412     0.000     (0)  
+H(0)          3.309e-16
+   H2              1.654e-16   1.656e-16   -15.781   -15.781     0.000     (0)  
+O(0)          0.000e+00
+   O2              0.000e+00   0.000e+00   -60.820   -60.820     0.000     (0)  
+   O[18O]          0.000e+00   0.000e+00   -63.219   -63.219     0.000     (0)  
+[13C](-4)     1.945e-31
+   [13C]H4         1.945e-31   1.946e-31   -30.711   -30.711     0.000     (0)  
 [13C](4)      4.835e-05
    [13C]O2         2.638e-05   2.639e-05    -4.579    -4.578     0.000     (0)  
    H[13C]O3-       2.152e-05   2.027e-05    -4.667    -4.693    -0.026     (0)  
    CaH[13C]O3+     2.134e-07   2.013e-07    -6.671    -6.696    -0.025     (0)  
    [13C]O[18O]     1.097e-07   1.098e-07    -6.960    -6.960     0.000     (0)  
    H[13C]O2[18O]-   4.294e-08   4.045e-08    -7.367    -7.393    -0.026     (0)  
-   H[13C][18O]O2-   4.294e-08   4.045e-08    -7.367    -7.393    -0.026     (0)  
    H[13C]O[18O]O-   4.294e-08   4.045e-08    -7.367    -7.393    -0.026     (0)  
+   H[13C][18O]O2-   4.294e-08   4.045e-08    -7.367    -7.393    -0.026     (0)  
    Ca[13C]O3       2.128e-09   2.130e-09    -8.672    -8.672     0.000     (0)  
    [13C]O3-2       2.069e-09   1.629e-09    -8.684    -8.788    -0.104     (0)  
    CaH[13C]O2[18O]+   4.258e-10   4.016e-10    -9.371    -9.396    -0.025     (0)  
    CaH[13C]O[18O]O+   4.258e-10   4.016e-10    -9.371    -9.396    -0.025     (0)  
    CaH[13C][18O]O2+   4.258e-10   4.016e-10    -9.371    -9.396    -0.025     (0)  
    [13C][18O]2     1.140e-10   1.141e-10    -9.943    -9.943     0.000     (0)  
+   H[13C]O[18O]2-   8.566e-11   8.070e-11   -10.067   -10.093    -0.026     (0)  
    H[13C][18O]2O-   8.566e-11   8.070e-11   -10.067   -10.093    -0.026     (0)  
    H[13C][18O]O[18O]-   8.566e-11   8.070e-11   -10.067   -10.093    -0.026     (0)  
-   H[13C]O[18O]2-   8.566e-11   8.070e-11   -10.067   -10.093    -0.026     (0)  
 [14C](-4)     0.000e+00
-   [14C]H4         0.000e+00   0.000e+00  -133.489  -133.489     0.000     (0)  
+   [14C]H4         0.000e+00   0.000e+00   -40.789   -40.788     0.000     (0)  
 [14C](4)      4.061e-15
    [14C]O2         2.207e-15   2.208e-15   -14.656   -14.656     0.000     (0)  
    H[14C]O3-       1.816e-15   1.711e-15   -14.741   -14.767    -0.026     (0)  
    CaH[14C]O3+     1.801e-17   1.699e-17   -16.745   -16.770    -0.025     (0)  
    [14C]O[18O]     9.176e-18   9.182e-18   -17.037   -17.037     0.000     (0)  
-   H[14C]O[18O]O-   3.623e-18   3.413e-18   -17.441   -17.467    -0.026     (0)  
    H[14C]O2[18O]-   3.623e-18   3.413e-18   -17.441   -17.467    -0.026     (0)  
+   H[14C]O[18O]O-   3.623e-18   3.413e-18   -17.441   -17.467    -0.026     (0)  
    H[14C][18O]O2-   3.623e-18   3.413e-18   -17.441   -17.467    -0.026     (0)  
    Ca[14C]O3       1.794e-19   1.795e-19   -18.746   -18.746     0.000     (0)  
    [14C]O3-2       1.743e-19   1.373e-19   -18.759   -18.862    -0.104     (0)  
-   CaH[14C]O[18O]O+   3.593e-20   3.389e-20   -19.445   -19.470    -0.025     (0)  
    CaH[14C]O2[18O]+   3.593e-20   3.389e-20   -19.445   -19.470    -0.025     (0)  
+   CaH[14C]O[18O]O+   3.593e-20   3.389e-20   -19.445   -19.470    -0.025     (0)  
    CaH[14C][18O]O2+   3.593e-20   3.389e-20   -19.445   -19.470    -0.025     (0)  
    [14C][18O]2     9.539e-21   9.545e-21   -20.021   -20.020     0.000     (0)  
-   H[14C][18O]O[18O]-   7.229e-21   6.810e-21   -20.141   -20.167    -0.026     (0)  
-   H[14C][18O]2O-   7.229e-21   6.810e-21   -20.141   -20.167    -0.026     (0)  
    H[14C]O[18O]2-   7.229e-21   6.810e-21   -20.141   -20.167    -0.026     (0)  
+   H[14C][18O]2O-   7.229e-21   6.810e-21   -20.141   -20.167    -0.026     (0)  
+   H[14C][18O]O[18O]-   7.229e-21   6.810e-21   -20.141   -20.167    -0.026     (0)  
 [18O](-2)     1.109e-01
    H2[18O]         1.108e-01   1.991e-03    -0.955    -2.701    -1.746     (0)  
    CO[18O]         1.004e-05   1.005e-05    -4.998    -4.998     0.000     (0)  
    HCO2[18O]-      3.896e-06   3.670e-06    -5.409    -5.435    -0.026     (0)  
-   HC[18O]O2-      3.896e-06   3.670e-06    -5.409    -5.435    -0.026     (0)  
    HCO[18O]O-      3.896e-06   3.670e-06    -5.409    -5.435    -0.026     (0)  
-[18O](0)      1.356e-17
-   O[18O]          1.354e-17   1.355e-17   -16.868   -16.868     0.000     (0)  
-   [18O]2          1.351e-20   1.351e-20   -19.869   -19.869     0.000     (0)  
+   HC[18O]O2-      3.896e-06   3.670e-06    -5.409    -5.435    -0.026     (0)  
+[18O](0)      0.000e+00
+   O[18O]          0.000e+00   0.000e+00   -63.219   -63.219     0.000     (0)  
+   [18O]2          0.000e+00   0.000e+00   -66.220   -66.220     0.000     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
   [13C][18O]2(g)   -8.48     -9.98   -1.50  [13C][18O]2
-  [13C]H4(g)     -120.55   -123.41   -2.86  [13C]H4
+  [13C]H4(g)      -27.85    -30.71   -2.86  [13C]H4
   [13C]O2(g)       -3.11     -4.58   -1.47  [13C]O2
   [13C]O[18O](g)   -5.49     -7.28   -1.79  [13C]O[18O]
   [14C][18O]2(g)  -18.55    -20.06   -1.50  [14C][18O]2
-  [14C]H4(g)     -130.63   -133.49   -2.86  [14C]H4
+  [14C]H4(g)      -37.93    -40.79   -2.86  [14C]H4
   [14C]O2(g)      -13.19    -14.66   -1.47  [14C]O2
   [14C]O[18O](g)  -15.57    -17.36   -1.79  [14C]O[18O]
-  [18O]2(g)       -17.58    -19.87   -2.29  [18O]2
+  [18O]2(g)       -63.93    -66.22   -2.29  [18O]2
   C[18O]2(g)       -6.51     -8.02   -1.50  C[18O]2
   Ca[13C][18O]3(s) -11.48     -3.32    8.16  Ca[13C][18O]3
   Ca[13C]O2[18O](s)  -5.63      2.08    7.71  Ca[13C]O2[18O]
@@ -28780,14 +28747,14 @@ O(0)          6.812e-15
   CaCO2[18O](s)    -3.67      4.04    7.71  CaCO2[18O]
   CaCO[18O]2(s)    -6.36      1.34    7.70  CaCO[18O]2
   Calcite          -1.46     -9.94   -8.48  CaCO3
-  CH4(g)         -118.59   -121.45   -2.86  CH4
+  CH4(g)          -25.89    -28.75   -2.86  CH4
   CO2(g)           -1.15     -2.62   -1.47  CO2
   CO[18O](g)       -3.53     -5.32   -1.79  CO[18O]
-  H2(g)           -35.81    -38.96   -3.15  H2
+  H2(g)           -12.63    -15.78   -3.15  H2
   H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
   H2O(g)           -1.51     -0.00    1.51  H2O
-  O2(g)           -11.58    -14.47   -2.89  O2
-  O[18O](g)       -14.28    -17.17   -2.89  O[18O]
+  O2(g)           -57.93    -60.82   -2.89  O2
+  O[18O](g)       -60.63    -63.52   -2.89  O[18O]
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -28874,12 +28841,12 @@ Calcite                                     0.00e+00
 
 Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
 Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
-Alpha 18O O2(aq)/H2O(l)                           1   -2.2328e-09             0
+Alpha 18O O2(aq)/H2O(l)                           1   -2.2373e-09             0
 Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1   -2.2204e-12             0
+Alpha 18O HCO3-/H2O(l)                            1   -2.5535e-12             0
 Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
 Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1   -2.4686e-09             0
+Alpha 18O CO3-2/H2O(l)                            1   -1.9934e-09             0
 Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
 Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
 
@@ -28896,44 +28863,44 @@ Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.503      Charge balance
-                                       pe  =  11.530      Adjusted to redox equilibrium
+                                       pe  =  11.499      Adjusted to redox equilibrium
                         Activity of water  =   0.998
                  Ionic strength (mol/kgw)  =   4.428e-03
                        Mass of water (kg)  =   9.971e-01
                  Total alkalinity (eq/kg)  =   3.009e-03
                        Total CO2 (mol/kg)  =   4.904e-03
-                         Temperature (�C)  =  25.00
-                  Electrical balance (eq)  =   3.478e-13
+                         Temperature (°C)  =  25.00
+                  Electrical balance (eq)  =   1.766e-13
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
-                               Iterations  =   4
+                               Iterations  =  17
                                   Total H  = 1.110126e+02
                                   Total O  = 5.540714e+01
 
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm�/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
    H3O+            3.351e-07   3.139e-07    -6.475    -6.503    -0.028      0.00
    OH-             3.415e-08   3.176e-08    -7.467    -7.498    -0.032     (0)  
    H2O             5.556e+01   9.980e-01     1.745    -0.001     0.000     18.07
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -122.581  -122.581     0.000     (0)  
+   CH4             0.000e+00   0.000e+00  -122.333  -122.333     0.000     (0)  
 C(4)          4.904e-03
    HCO3-           2.915e-03   2.713e-03    -2.535    -2.567    -0.031     (0)  
    CO2             1.921e-03   1.923e-03    -2.716    -2.716     0.000     (0)  
    CaHCO3+         4.102e-05   3.825e-05    -4.387    -4.417    -0.030     (0)  
    CO[18O]         7.989e-06   7.997e-06    -5.097    -5.097     0.000     (0)  
    HCO2[18O]-      5.816e-06   5.413e-06    -5.235    -5.267    -0.031     (0)  
-   HC[18O]O2-      5.816e-06   5.413e-06    -5.235    -5.267    -0.031     (0)  
    HCO[18O]O-      5.816e-06   5.413e-06    -5.235    -5.267    -0.031     (0)  
+   HC[18O]O2-      5.816e-06   5.413e-06    -5.235    -5.267    -0.031     (0)  
    CaCO3           7.501e-07   7.509e-07    -6.125    -6.124     0.000     (0)  
    CO3-2           5.390e-07   4.046e-07    -6.268    -6.393    -0.125     (0)  
    CaHCO2[18O]+    8.184e-08   7.632e-08    -7.087    -7.117    -0.030     (0)  
    CaHCO[18O]O+    8.184e-08   7.632e-08    -7.087    -7.117    -0.030     (0)  
    CaHC[18O]O2+    8.184e-08   7.632e-08    -7.087    -7.117    -0.030     (0)  
-   HC[18O]2O-      1.160e-08   1.080e-08    -7.935    -7.967    -0.031     (0)  
    HCO[18O]2-      1.160e-08   1.080e-08    -7.935    -7.967    -0.031     (0)  
+   HC[18O]2O-      1.160e-08   1.080e-08    -7.935    -7.967    -0.031     (0)  
    HC[18O]O[18O]-   1.160e-08   1.080e-08    -7.935    -7.967    -0.031     (0)  
    C[18O]2         8.305e-09   8.314e-09    -8.081    -8.080     0.000     (0)  
 Ca            1.504e-03
@@ -28942,76 +28909,76 @@ Ca            1.504e-03
    CaCO3           7.501e-07   7.509e-07    -6.125    -6.124     0.000     (0)  
    CaH[13C]O3+     4.525e-07   4.219e-07    -6.344    -6.375    -0.030     (0)  
    CaHCO2[18O]+    8.184e-08   7.632e-08    -7.087    -7.117    -0.030     (0)  
-   CaHC[18O]O2+    8.184e-08   7.632e-08    -7.087    -7.117    -0.030     (0)  
    CaHCO[18O]O+    8.184e-08   7.632e-08    -7.087    -7.117    -0.030     (0)  
+   CaHC[18O]O2+    8.184e-08   7.632e-08    -7.087    -7.117    -0.030     (0)  
    Ca[13C]O3       8.262e-09   8.270e-09    -8.083    -8.082     0.000     (0)  
    CaCO2[18O]      4.490e-09   4.494e-09    -8.348    -8.347     0.000     (0)  
-H(0)          1.220e-39
-   H2              6.100e-40   6.106e-40   -39.215   -39.214     0.000     (0)  
-O(0)          2.234e-14
-   O2              1.112e-14   1.114e-14   -13.954   -13.953     0.000     (0)  
-   O[18O]          4.439e-17   4.443e-17   -16.353   -16.352     0.000     (0)  
+H(0)          1.407e-39
+   H2              7.037e-40   7.044e-40   -39.153   -39.152     0.000     (0)  
+O(0)          1.679e-14
+   O2              8.360e-15   8.369e-15   -14.078   -14.077     0.000     (0)  
+   O[18O]          3.336e-17   3.339e-17   -16.477   -16.476     0.000     (0)  
 [13C](-4)     0.000e+00
-   [13C]H4         0.000e+00   0.000e+00  -124.542  -124.542     0.000     (0)  
+   [13C]H4         0.000e+00   0.000e+00  -124.294  -124.294     0.000     (0)  
 [13C](4)      5.391e-05
    H[13C]O3-       3.215e-05   2.993e-05    -4.493    -4.524    -0.031     (0)  
    [13C]O2         2.101e-05   2.103e-05    -4.678    -4.677     0.000     (0)  
    CaH[13C]O3+     4.525e-07   4.219e-07    -6.344    -6.375    -0.030     (0)  
    [13C]O[18O]     8.736e-08   8.745e-08    -7.059    -7.058     0.000     (0)  
    H[13C]O2[18O]-   6.415e-08   5.971e-08    -7.193    -7.224    -0.031     (0)  
-   H[13C][18O]O2-   6.415e-08   5.971e-08    -7.193    -7.224    -0.031     (0)  
    H[13C]O[18O]O-   6.415e-08   5.971e-08    -7.193    -7.224    -0.031     (0)  
+   H[13C][18O]O2-   6.415e-08   5.971e-08    -7.193    -7.224    -0.031     (0)  
    Ca[13C]O3       8.262e-09   8.270e-09    -8.083    -8.082     0.000     (0)  
    [13C]O3-2       5.937e-09   4.456e-09    -8.226    -8.351    -0.125     (0)  
+   CaH[13C]O2[18O]+   9.027e-10   8.418e-10    -9.044    -9.075    -0.030     (0)  
    CaH[13C]O[18O]O+   9.027e-10   8.418e-10    -9.044    -9.075    -0.030     (0)  
    CaH[13C][18O]O2+   9.027e-10   8.418e-10    -9.044    -9.075    -0.030     (0)  
-   CaH[13C]O2[18O]+   9.027e-10   8.418e-10    -9.044    -9.075    -0.030     (0)  
    H[13C]O[18O]2-   1.280e-10   1.191e-10    -9.893    -9.924    -0.031     (0)  
    H[13C][18O]2O-   1.280e-10   1.191e-10    -9.893    -9.924    -0.031     (0)  
    H[13C][18O]O[18O]-   1.280e-10   1.191e-10    -9.893    -9.924    -0.031     (0)  
    [13C][18O]2     9.082e-11   9.091e-11   -10.042   -10.041     0.000     (0)  
 [14C](-4)     0.000e+00
-   [14C]H4         0.000e+00   0.000e+00  -134.668  -134.667     0.000     (0)  
+   [14C]H4         0.000e+00   0.000e+00  -134.420  -134.419     0.000     (0)  
 [14C](4)      4.061e-15
    H[14C]O3-       2.430e-15   2.262e-15   -14.614   -14.645    -0.031     (0)  
    [14C]O2         1.574e-15   1.576e-15   -14.803   -14.802     0.000     (0)  
    CaH[14C]O3+     3.420e-17   3.189e-17   -16.466   -16.496    -0.030     (0)  
    [14C]O[18O]     6.547e-18   6.553e-18   -17.184   -17.184     0.000     (0)  
-   H[14C]O[18O]O-   4.849e-18   4.513e-18   -17.314   -17.346    -0.031     (0)  
    H[14C]O2[18O]-   4.849e-18   4.513e-18   -17.314   -17.346    -0.031     (0)  
+   H[14C]O[18O]O-   4.849e-18   4.513e-18   -17.314   -17.346    -0.031     (0)  
    H[14C][18O]O2-   4.849e-18   4.513e-18   -17.314   -17.346    -0.031     (0)  
    Ca[14C]O3       6.236e-19   6.242e-19   -18.205   -18.205     0.000     (0)  
    [14C]O3-2       4.481e-19   3.364e-19   -18.349   -18.473    -0.125     (0)  
    CaH[14C]O2[18O]+   6.824e-20   6.363e-20   -19.166   -19.196    -0.030     (0)  
-   CaH[14C][18O]O2+   6.824e-20   6.363e-20   -19.166   -19.196    -0.030     (0)  
    CaH[14C]O[18O]O+   6.824e-20   6.363e-20   -19.166   -19.196    -0.030     (0)  
+   CaH[14C][18O]O2+   6.824e-20   6.363e-20   -19.166   -19.196    -0.030     (0)  
    H[14C]O[18O]2-   9.674e-21   9.005e-21   -20.014   -20.046    -0.031     (0)  
-   H[14C][18O]O[18O]-   9.674e-21   9.005e-21   -20.014   -20.046    -0.031     (0)  
    H[14C][18O]2O-   9.674e-21   9.005e-21   -20.014   -20.046    -0.031     (0)  
+   H[14C][18O]O[18O]-   9.674e-21   9.005e-21   -20.014   -20.046    -0.031     (0)  
    [14C][18O]2     6.806e-21   6.813e-21   -20.167   -20.167     0.000     (0)  
 [18O](-2)     1.109e-01
    H2[18O]         1.108e-01   1.991e-03    -0.955    -2.701    -1.746     (0)  
    CO[18O]         7.989e-06   7.997e-06    -5.097    -5.097     0.000     (0)  
-   HC[18O]O2-      5.816e-06   5.413e-06    -5.235    -5.267    -0.031     (0)  
-   HCO[18O]O-      5.816e-06   5.413e-06    -5.235    -5.267    -0.031     (0)  
    HCO2[18O]-      5.816e-06   5.413e-06    -5.235    -5.267    -0.031     (0)  
-[18O](0)      4.448e-17
-   O[18O]          4.439e-17   4.443e-17   -16.353   -16.352     0.000     (0)  
-   [18O]2          4.428e-20   4.433e-20   -19.354   -19.353     0.000     (0)  
+   HCO[18O]O-      5.816e-06   5.413e-06    -5.235    -5.267    -0.031     (0)  
+   HC[18O]O2-      5.816e-06   5.413e-06    -5.235    -5.267    -0.031     (0)  
+[18O](0)      3.343e-17
+   O[18O]          3.336e-17   3.339e-17   -16.477   -16.476     0.000     (0)  
+   [18O]2          3.328e-20   3.331e-20   -19.478   -19.477     0.000     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
   [13C][18O]2(g)   -8.57    -10.08   -1.50  [13C][18O]2
-  [13C]H4(g)     -121.68   -124.54   -2.86  [13C]H4
+  [13C]H4(g)     -121.43   -124.29   -2.86  [13C]H4
   [13C]O2(g)       -3.21     -4.68   -1.47  [13C]O2
   [13C]O[18O](g)   -5.59     -7.38   -1.79  [13C]O[18O]
   [14C][18O]2(g)  -18.70    -20.20   -1.50  [14C][18O]2
-  [14C]H4(g)     -131.81   -134.67   -2.86  [14C]H4
+  [14C]H4(g)     -131.56   -134.42   -2.86  [14C]H4
   [14C]O2(g)      -13.33    -14.80   -1.47  [14C]O2
   [14C]O[18O](g)  -15.72    -17.50   -1.79  [14C]O[18O]
-  [18O]2(g)       -17.06    -19.35   -2.29  [18O]2
+  [18O]2(g)       -17.19    -19.48   -2.29  [18O]2
   C[18O]2(g)       -6.61     -8.12   -1.50  C[18O]2
   Ca[13C][18O]3(s) -10.89     -2.73    8.16  Ca[13C][18O]3
   Ca[13C]O2[18O](s)  -5.04      2.67    7.71  Ca[13C]O2[18O]
@@ -29025,14 +28992,14 @@ O(0)          2.234e-14
   CaCO2[18O](s)    -3.08      4.63    7.71  CaCO2[18O]
   CaCO[18O]2(s)    -5.77      1.93    7.70  CaCO[18O]2
   Calcite          -0.87     -9.35   -8.48  CaCO3
-  CH4(g)         -119.72   -122.58   -2.86  CH4
+  CH4(g)         -119.47   -122.33   -2.86  CH4
   CO2(g)           -1.25     -2.72   -1.47  CO2
   CO[18O](g)       -3.63     -5.42   -1.79  CO[18O]
-  H2(g)           -36.06    -39.21   -3.15  H2
+  H2(g)           -36.00    -39.15   -3.15  H2
   H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
   H2O(g)           -1.51     -0.00    1.51  H2O
-  O2(g)           -11.06    -13.95   -2.89  O2
-  O[18O](g)       -13.76    -16.65   -2.89  O[18O]
+  O2(g)           -11.18    -14.08   -2.89  O2
+  O[18O](g)       -13.89    -16.78   -2.89  O[18O]
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -29119,12 +29086,12 @@ Calcite                                     0.00e+00
 
 Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
 Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
-Alpha 18O O2(aq)/H2O(l)                           1   -2.2736e-09             0
+Alpha 18O O2(aq)/H2O(l)                           1   -2.2771e-09             0
 Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1    1.5543e-12             0
+Alpha 18O HCO3-/H2O(l)                            1   -1.9984e-12             0
 Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
 Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1   -1.9482e-09             0
+Alpha 18O CO3-2/H2O(l)                            1   -2.0204e-09             0
 Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
 Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
 
@@ -29141,14 +29108,14 @@ Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.750      Charge balance
-                                       pe  =  11.307      Adjusted to redox equilibrium
+                                       pe  =  11.241      Adjusted to redox equilibrium
                         Activity of water  =   0.998
                  Ionic strength (mol/kgw)  =   5.871e-03
                        Mass of water (kg)  =   9.971e-01
                  Total alkalinity (eq/kg)  =   4.012e-03
                        Total CO2 (mol/kg)  =   5.400e-03
-                         Temperature (�C)  =  25.00
-                  Electrical balance (eq)  =   3.536e-13
+                         Temperature (°C)  =  25.00
+                  Electrical balance (eq)  =   1.824e-13
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
                                Iterations  =   4
                                   Total H  = 1.110126e+02
@@ -29157,28 +29124,28 @@ Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm�/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
    H3O+            1.914e-07   1.778e-07    -6.718    -6.750    -0.032      0.00
    OH-             6.090e-08   5.607e-08    -7.215    -7.251    -0.036     (0)  
    H2O             5.556e+01   9.980e-01     1.745    -0.001     0.000     18.07
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -122.902  -122.902     0.001     (0)  
+   CH4             0.000e+00   0.000e+00  -122.370  -122.369     0.001     (0)  
 C(4)          5.400e-03
    HCO3-           3.868e-03   3.565e-03    -2.413    -2.448    -0.035     (0)  
    CO2             1.430e-03   1.432e-03    -2.845    -2.844     0.001     (0)  
    CaHCO3+         6.931e-05   6.403e-05    -4.159    -4.194    -0.034     (0)  
    HCO2[18O]-      7.717e-06   7.113e-06    -5.113    -5.148    -0.035     (0)  
-   HC[18O]O2-      7.717e-06   7.113e-06    -5.113    -5.148    -0.035     (0)  
    HCO[18O]O-      7.717e-06   7.113e-06    -5.113    -5.148    -0.035     (0)  
+   HC[18O]O2-      7.717e-06   7.113e-06    -5.113    -5.148    -0.035     (0)  
    CO[18O]         5.945e-06   5.953e-06    -5.226    -5.225     0.001     (0)  
    CaCO3           2.216e-06   2.219e-06    -5.654    -5.654     0.001     (0)  
    CO3-2           1.300e-06   9.385e-07    -5.886    -6.028    -0.142     (0)  
    CaHCO2[18O]+    1.383e-07   1.277e-07    -6.859    -6.894    -0.034     (0)  
-   CaHC[18O]O2+    1.383e-07   1.277e-07    -6.859    -6.894    -0.034     (0)  
    CaHCO[18O]O+    1.383e-07   1.277e-07    -6.859    -6.894    -0.034     (0)  
-   HC[18O]2O-      1.540e-08   1.419e-08    -7.813    -7.848    -0.035     (0)  
+   CaHC[18O]O2+    1.383e-07   1.277e-07    -6.859    -6.894    -0.034     (0)  
    HCO[18O]2-      1.540e-08   1.419e-08    -7.813    -7.848    -0.035     (0)  
+   HC[18O]2O-      1.540e-08   1.419e-08    -7.813    -7.848    -0.035     (0)  
    HC[18O]O[18O]-   1.540e-08   1.419e-08    -7.813    -7.848    -0.035     (0)  
    CaCO2[18O]      1.326e-08   1.328e-08    -7.877    -7.877     0.001     (0)  
    CO2[18O]-2      7.783e-09   5.618e-09    -8.109    -8.250    -0.142     (0)  
@@ -29189,30 +29156,30 @@ Ca            2.006e-03
    CaCO3           2.216e-06   2.219e-06    -5.654    -5.654     0.001     (0)  
    CaH[13C]O3+     7.650e-07   7.067e-07    -6.116    -6.151    -0.034     (0)  
    CaHCO2[18O]+    1.383e-07   1.277e-07    -6.859    -6.894    -0.034     (0)  
-   CaHC[18O]O2+    1.383e-07   1.277e-07    -6.859    -6.894    -0.034     (0)  
    CaHCO[18O]O+    1.383e-07   1.277e-07    -6.859    -6.894    -0.034     (0)  
+   CaHC[18O]O2+    1.383e-07   1.277e-07    -6.859    -6.894    -0.034     (0)  
    Ca[13C]O3       2.442e-08   2.445e-08    -7.612    -7.612     0.001     (0)  
    CaCO2[18O]      1.326e-08   1.328e-08    -7.877    -7.877     0.001     (0)  
-H(0)          1.092e-39
-   H2              5.458e-40   5.466e-40   -39.263   -39.262     0.001     (0)  
-O(0)          2.787e-14
-   O2              1.388e-14   1.390e-14   -13.858   -13.857     0.001     (0)  
-   O[18O]          5.539e-17   5.546e-17   -16.257   -16.256     0.001     (0)  
+H(0)          1.483e-39
+   H2              7.415e-40   7.425e-40   -39.130   -39.129     0.001     (0)  
+O(0)          1.510e-14
+   O2              7.521e-15   7.531e-15   -14.124   -14.123     0.001     (0)  
+   O[18O]          3.001e-17   3.005e-17   -16.523   -16.522     0.001     (0)  
 [13C](-4)     0.000e+00
-   [13C]H4         0.000e+00   0.000e+00  -124.863  -124.862     0.001     (0)  
+   [13C]H4         0.000e+00   0.000e+00  -124.331  -124.330     0.001     (0)  
 [13C](4)      5.947e-05
    H[13C]O3-       4.269e-05   3.935e-05    -4.370    -4.405    -0.035     (0)  
    [13C]O2         1.564e-05   1.566e-05    -4.806    -4.805     0.001     (0)  
    CaH[13C]O3+     7.650e-07   7.067e-07    -6.116    -6.151    -0.034     (0)  
    H[13C]O2[18O]-   8.518e-08   7.851e-08    -7.070    -7.105    -0.035     (0)  
-   H[13C][18O]O2-   8.518e-08   7.851e-08    -7.070    -7.105    -0.035     (0)  
    H[13C]O[18O]O-   8.518e-08   7.851e-08    -7.070    -7.105    -0.035     (0)  
+   H[13C][18O]O2-   8.518e-08   7.851e-08    -7.070    -7.105    -0.035     (0)  
    [13C]O[18O]     6.505e-08   6.514e-08    -7.187    -7.186     0.001     (0)  
    Ca[13C]O3       2.442e-08   2.445e-08    -7.612    -7.612     0.001     (0)  
    [13C]O3-2       1.433e-08   1.034e-08    -7.844    -7.985    -0.142     (0)  
-   CaH[13C][18O]O2+   1.526e-09   1.410e-09    -8.816    -8.851    -0.034     (0)  
    CaH[13C]O2[18O]+   1.526e-09   1.410e-09    -8.816    -8.851    -0.034     (0)  
    CaH[13C]O[18O]O+   1.526e-09   1.410e-09    -8.816    -8.851    -0.034     (0)  
+   CaH[13C][18O]O2+   1.526e-09   1.410e-09    -8.816    -8.851    -0.034     (0)  
    H[13C]O[18O]2-   1.699e-10   1.566e-10    -9.770    -9.805    -0.035     (0)  
    H[13C][18O]2O-   1.699e-10   1.566e-10    -9.770    -9.805    -0.035     (0)  
    H[13C][18O]O[18O]-   1.699e-10   1.566e-10    -9.770    -9.805    -0.035     (0)  
@@ -29220,52 +29187,52 @@ O(0)          2.787e-14
    [13C]O2[18O]-2   8.578e-11   6.191e-11   -10.067   -10.208    -0.142     (0)  
    [13C][18O]2     6.763e-11   6.772e-11   -10.170   -10.169     0.001     (0)  
 [14C](-4)     0.000e+00
-   [14C]H4         0.000e+00   0.000e+00  -135.031  -135.031     0.001     (0)  
+   [14C]H4         0.000e+00   0.000e+00  -134.499  -134.499     0.001     (0)  
 [14C](4)      4.061e-15
    H[14C]O3-       2.922e-15   2.694e-15   -14.534   -14.570    -0.035     (0)  
    [14C]O2         1.062e-15   1.063e-15   -14.974   -14.973     0.001     (0)  
    CaH[14C]O3+     5.236e-17   4.837e-17   -16.281   -16.315    -0.034     (0)  
-   H[14C][18O]O2-   5.831e-18   5.374e-18   -17.234   -17.270    -0.035     (0)  
-   H[14C]O[18O]O-   5.831e-18   5.374e-18   -17.234   -17.270    -0.035     (0)  
    H[14C]O2[18O]-   5.831e-18   5.374e-18   -17.234   -17.270    -0.035     (0)  
+   H[14C]O[18O]O-   5.831e-18   5.374e-18   -17.234   -17.270    -0.035     (0)  
+   H[14C][18O]O2-   5.831e-18   5.374e-18   -17.234   -17.270    -0.035     (0)  
    [14C]O[18O]     4.414e-18   4.420e-18   -17.355   -17.355     0.001     (0)  
    Ca[14C]O3       1.669e-18   1.671e-18   -17.777   -17.777     0.001     (0)  
    [14C]O3-2       9.796e-19   7.070e-19   -18.009   -18.151    -0.142     (0)  
    CaH[14C]O2[18O]+   1.045e-19   9.651e-20   -18.981   -19.015    -0.034     (0)  
-   CaH[14C][18O]O2+   1.045e-19   9.651e-20   -18.981   -19.015    -0.034     (0)  
    CaH[14C]O[18O]O+   1.045e-19   9.651e-20   -18.981   -19.015    -0.034     (0)  
-   H[14C][18O]O[18O]-   1.163e-20   1.072e-20   -19.934   -19.970    -0.035     (0)  
-   H[14C][18O]2O-   1.163e-20   1.072e-20   -19.934   -19.970    -0.035     (0)  
+   CaH[14C][18O]O2+   1.045e-19   9.651e-20   -18.981   -19.015    -0.034     (0)  
    H[14C]O[18O]2-   1.163e-20   1.072e-20   -19.934   -19.970    -0.035     (0)  
+   H[14C][18O]2O-   1.163e-20   1.072e-20   -19.934   -19.970    -0.035     (0)  
+   H[14C][18O]O[18O]-   1.163e-20   1.072e-20   -19.934   -19.970    -0.035     (0)  
    Ca[14C]O2[18O]   9.991e-21   1.000e-20   -20.000   -20.000     0.001     (0)  
    [14C]O2[18O]-2   5.863e-21   4.232e-21   -20.232   -20.373    -0.142     (0)  
    [14C][18O]2     4.589e-21   4.595e-21   -20.338   -20.338     0.001     (0)  
 [18O](-2)     1.109e-01
    H2[18O]         1.108e-01   1.991e-03    -0.955    -2.701    -1.746     (0)  
    HCO2[18O]-      7.717e-06   7.113e-06    -5.113    -5.148    -0.035     (0)  
-   HC[18O]O2-      7.717e-06   7.113e-06    -5.113    -5.148    -0.035     (0)  
    HCO[18O]O-      7.717e-06   7.113e-06    -5.113    -5.148    -0.035     (0)  
+   HC[18O]O2-      7.717e-06   7.113e-06    -5.113    -5.148    -0.035     (0)  
    CO[18O]         5.945e-06   5.953e-06    -5.226    -5.225     0.001     (0)  
    CaHCO2[18O]+    1.383e-07   1.277e-07    -6.859    -6.894    -0.034     (0)  
    CaHCO[18O]O+    1.383e-07   1.277e-07    -6.859    -6.894    -0.034     (0)  
    CaHC[18O]O2+    1.383e-07   1.277e-07    -6.859    -6.894    -0.034     (0)  
-[18O](0)      5.550e-17
-   O[18O]          5.539e-17   5.546e-17   -16.257   -16.256     0.001     (0)  
-   [18O]2          5.525e-20   5.533e-20   -19.258   -19.257     0.001     (0)  
+[18O](0)      3.007e-17
+   O[18O]          3.001e-17   3.005e-17   -16.523   -16.522     0.001     (0)  
+   [18O]2          2.994e-20   2.998e-20   -19.524   -19.523     0.001     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
   [13C][18O]2(g)   -8.70    -10.21   -1.50  [13C][18O]2
-  [13C]H4(g)     -122.00   -124.86   -2.86  [13C]H4
+  [13C]H4(g)     -121.47   -124.33   -2.86  [13C]H4
   [13C]O2(g)       -3.34     -4.81   -1.47  [13C]O2
   [13C]O[18O](g)   -5.72     -7.51   -1.79  [13C]O[18O]
   [14C][18O]2(g)  -18.87    -20.37   -1.50  [14C][18O]2
-  [14C]H4(g)     -132.17   -135.03   -2.86  [14C]H4
+  [14C]H4(g)     -131.64   -134.50   -2.86  [14C]H4
   [14C]O2(g)      -13.50    -14.97   -1.47  [14C]O2
   [14C]O[18O](g)  -15.89    -17.67   -1.79  [14C]O[18O]
-  [18O]2(g)       -16.97    -19.26   -2.29  [18O]2
+  [18O]2(g)       -17.23    -19.52   -2.29  [18O]2
   C[18O]2(g)       -6.74     -8.24   -1.50  C[18O]2
   Ca[13C][18O]3(s) -10.42     -2.26    8.16  Ca[13C][18O]3
   Ca[13C]O2[18O](s)  -4.57      3.14    7.71  Ca[13C]O2[18O]
@@ -29279,26 +29246,20 @@ O(0)          2.787e-14
   CaCO2[18O](s)    -2.61      5.10    7.71  CaCO2[18O]
   CaCO[18O]2(s)    -5.30      2.40    7.70  CaCO[18O]2
   Calcite          -0.40     -8.88   -8.48  CaCO3
-  CH4(g)         -120.04   -122.90   -2.86  CH4
+  CH4(g)         -119.51   -122.37   -2.86  CH4
   CO2(g)           -1.38     -2.84   -1.47  CO2
   CO[18O](g)       -3.76     -5.54   -1.79  CO[18O]
-  H2(g)           -36.11    -39.26   -3.15  H2
+  H2(g)           -35.98    -39.13   -3.15  H2
   H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
   H2O(g)           -1.51     -0.00    1.51  H2O
-  O2(g)           -10.96    -13.86   -2.89  O2
-  O[18O](g)       -13.66    -16.56   -2.89  O[18O]
+  O2(g)           -11.23    -14.12   -2.89  O2
+  O[18O](g)       -13.93    -16.82   -2.89  O[18O]
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
 
 Reaction step 5.
 
-WARNING: Maximum iterations exceeded, 100
-
-WARNING: Numerical method failed with this set of convergence parameters.
-
-WARNING: Trying reduced tolerance 1e-16 ...
-
 Using solution 1.	
 Using solid solution assemblage 1.	With [14C]
 Using reaction 1.	
@@ -29382,12 +29343,12 @@ Calcite                                     5.60e-05
 
 Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
 Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
-Alpha 18O O2(aq)/H2O(l)                           1   -2.2434e-09             0
+Alpha 18O O2(aq)/H2O(l)                           1   -2.2455e-09             0
 Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1   -5.4401e-12             0
+Alpha 18O HCO3-/H2O(l)                            1    8.8818e-13             0
 Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
 Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1   -1.6328e-09             0
+Alpha 18O CO3-2/H2O(l)                            1   -1.6868e-09             0
 Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
 Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
 Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
@@ -29407,46 +29368,46 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.989      Charge balance
-                                       pe  =  10.973      Adjusted to redox equilibrium
+                                       pe  =  10.983      Adjusted to redox equilibrium
                         Activity of water  =   0.998
                  Ionic strength (mol/kgw)  =   7.138e-03
                        Mass of water (kg)  =   9.971e-01
                  Total alkalinity (eq/kg)  =   4.902e-03
                        Total CO2 (mol/kg)  =   5.841e-03
-                         Temperature (�C)  =  25.00
-                  Electrical balance (eq)  =   3.536e-13
+                         Temperature (°C)  =  25.00
+                  Electrical balance (eq)  =   1.824e-13
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
-                               Iterations  = 102 (203 overall)
+                               Iterations  =  80
                                   Total H  = 1.110126e+02
                                   Total O  = 5.540996e+01
 
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm�/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
    H3O+            1.111e-07   1.027e-07    -6.954    -6.989    -0.034      0.00
    OH-             1.063e-07   9.713e-08    -6.973    -7.013    -0.039     (0)  
    H2O             5.556e+01   9.980e-01     1.745    -0.001     0.000     18.07
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -122.294  -122.294     0.001     (0)  
+   CH4             0.000e+00   0.000e+00  -122.379  -122.378     0.001     (0)  
 C(4)          5.841e-03
    HCO3-           4.704e-03   4.304e-03    -2.328    -2.366    -0.039     (0)  
    CO2             9.959e-04   9.976e-04    -3.002    -3.001     0.001     (0)  
    CaHCO3+         9.933e-05   9.112e-05    -4.003    -4.040    -0.037     (0)  
-   HC[18O]O2-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    HCO2[18O]-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
+   HCO[18O]O-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
+   HC[18O]O2-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    CaCO3           5.461e-06   5.470e-06    -5.263    -5.262     0.001     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CO3-2           2.802e-06   1.963e-06    -5.553    -5.707    -0.155     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaCO2[18O]      3.269e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-   HC[18O]O[18O]-   1.873e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HCO[18O]2-      1.873e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HC[18O]2O-      1.873e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
+   HC[18O]O[18O]-   1.873e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    CO2[18O]-2      1.677e-08   1.175e-08    -7.776    -7.930    -0.155     (0)  
 Ca            2.451e-03
    Ca+2            2.345e-03   1.659e-03    -2.630    -2.780    -0.150     (0)  
@@ -29454,50 +29415,50 @@ Ca            2.451e-03
    CaCO3           5.461e-06   5.470e-06    -5.263    -5.262     0.001     (0)  
    CaH[13C]O3+     1.097e-06   1.006e-06    -5.960    -5.997    -0.037     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    Ca[13C]O3       6.023e-08   6.033e-08    -7.220    -7.219     0.001     (0)  
    CaCO2[18O]      3.269e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-H(0)          1.695e-39
-   H2              8.475e-40   8.489e-40   -39.072   -39.071     0.001     (0)  
-O(0)          1.155e-14
-   O2              5.753e-15   5.762e-15   -14.240   -14.239     0.001     (0)  
-   O[18O]          2.295e-17   2.299e-17   -16.639   -16.638     0.001     (0)  
+H(0)          1.614e-39
+   H2              8.071e-40   8.085e-40   -39.093   -39.092     0.001     (0)  
+O(0)          1.273e-14
+   O2              6.342e-15   6.352e-15   -14.198   -14.197     0.001     (0)  
+   O[18O]          2.531e-17   2.535e-17   -16.597   -16.596     0.001     (0)  
 [13C](-4)     0.000e+00
-   [13C]H4         0.000e+00   0.000e+00  -124.255  -124.254     0.001     (0)  
+   [13C]H4         0.000e+00   0.000e+00  -124.340  -124.339     0.001     (0)  
 [13C](4)      6.441e-05
    H[13C]O3-       5.195e-05   4.753e-05    -4.284    -4.323    -0.039     (0)  
    [13C]O2         1.090e-05   1.092e-05    -4.962    -4.962     0.001     (0)  
    CaH[13C]O3+     1.097e-06   1.006e-06    -5.960    -5.997    -0.037     (0)  
-   H[13C][18O]O2-   1.037e-07   9.483e-08    -6.984    -7.023    -0.039     (0)  
-   H[13C]O[18O]O-   1.037e-07   9.483e-08    -6.984    -7.023    -0.039     (0)  
    H[13C]O2[18O]-   1.037e-07   9.483e-08    -6.984    -7.023    -0.039     (0)  
+   H[13C]O[18O]O-   1.037e-07   9.483e-08    -6.984    -7.023    -0.039     (0)  
+   H[13C][18O]O2-   1.037e-07   9.483e-08    -6.984    -7.023    -0.039     (0)  
    Ca[13C]O3       6.023e-08   6.033e-08    -7.220    -7.219     0.001     (0)  
    [13C]O[18O]     4.534e-08   4.542e-08    -7.343    -7.343     0.001     (0)  
    [13C]O3-2       3.090e-08   2.164e-08    -7.510    -7.665    -0.155     (0)  
-   CaH[13C][18O]O2+   2.189e-09   2.008e-09    -8.660    -8.697    -0.037     (0)  
    CaH[13C]O2[18O]+   2.189e-09   2.008e-09    -8.660    -8.697    -0.037     (0)  
    CaH[13C]O[18O]O+   2.189e-09   2.008e-09    -8.660    -8.697    -0.037     (0)  
+   CaH[13C][18O]O2+   2.189e-09   2.008e-09    -8.660    -8.697    -0.037     (0)  
    Ca[13C]O2[18O]   3.605e-10   3.611e-10    -9.443    -9.442     0.001     (0)  
-   H[13C][18O]O[18O]-   2.068e-10   1.892e-10    -9.684    -9.723    -0.039     (0)  
-   H[13C][18O]2O-   2.068e-10   1.892e-10    -9.684    -9.723    -0.039     (0)  
    H[13C]O[18O]2-   2.068e-10   1.892e-10    -9.684    -9.723    -0.039     (0)  
+   H[13C][18O]2O-   2.068e-10   1.892e-10    -9.684    -9.723    -0.039     (0)  
+   H[13C][18O]O[18O]-   2.068e-10   1.892e-10    -9.684    -9.723    -0.039     (0)  
    [13C]O2[18O]-2   1.849e-10   1.295e-10    -9.733    -9.888    -0.155     (0)  
 [14C](-4)     0.000e+00
-   [14C]H4         0.000e+00   0.000e+00  -134.463  -134.462     0.001     (0)  
+   [14C]H4         0.000e+00   0.000e+00  -134.547  -134.547     0.001     (0)  
 [14C](4)      4.023e-15
    H[14C]O3-       3.250e-15   2.973e-15   -14.488   -14.527    -0.039     (0)  
    [14C]O2         6.762e-16   6.773e-16   -15.170   -15.169     0.001     (0)  
    CaH[14C]O3+     6.862e-17   6.295e-17   -16.164   -16.201    -0.037     (0)  
-   H[14C][18O]O2-   6.483e-18   5.931e-18   -17.188   -17.227    -0.039     (0)  
-   H[14C]O[18O]O-   6.483e-18   5.931e-18   -17.188   -17.227    -0.039     (0)  
    H[14C]O2[18O]-   6.483e-18   5.931e-18   -17.188   -17.227    -0.039     (0)  
+   H[14C]O[18O]O-   6.483e-18   5.931e-18   -17.188   -17.227    -0.039     (0)  
+   H[14C][18O]O2-   6.483e-18   5.931e-18   -17.188   -17.227    -0.039     (0)  
    Ca[14C]O3       3.762e-18   3.768e-18   -17.425   -17.424     0.001     (0)  
    [14C]O[18O]     2.812e-18   2.816e-18   -17.551   -17.550     0.001     (0)  
    [14C]O3-2       1.930e-18   1.352e-18   -17.715   -17.869    -0.155     (0)  
    CaH[14C]O2[18O]+   1.369e-19   1.256e-19   -18.864   -18.901    -0.037     (0)  
-   CaH[14C][18O]O2+   1.369e-19   1.256e-19   -18.864   -18.901    -0.037     (0)  
    CaH[14C]O[18O]O+   1.369e-19   1.256e-19   -18.864   -18.901    -0.037     (0)  
+   CaH[14C][18O]O2+   1.369e-19   1.256e-19   -18.864   -18.901    -0.037     (0)  
    Ca[14C]O2[18O]   2.252e-20   2.255e-20   -19.648   -19.647     0.001     (0)  
    H[14C]O[18O]2-   1.294e-20   1.183e-20   -19.888   -19.927    -0.039     (0)  
    H[14C][18O]2O-   1.294e-20   1.183e-20   -19.888   -19.927    -0.039     (0)  
@@ -29506,29 +29467,29 @@ O(0)          1.155e-14
 [18O](-2)     1.109e-01
    H2[18O]         1.108e-01   1.991e-03    -0.955    -2.701    -1.746     (0)  
    HCO2[18O]-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
-   HC[18O]O2-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    HCO[18O]O-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
+   HC[18O]O2-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-[18O](0)      2.300e-17
-   O[18O]          2.295e-17   2.299e-17   -16.639   -16.638     0.001     (0)  
-   [18O]2          2.290e-20   2.294e-20   -19.640   -19.639     0.001     (0)  
+   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+[18O](0)      2.536e-17
+   O[18O]          2.531e-17   2.535e-17   -16.597   -16.596     0.001     (0)  
+   [18O]2          2.524e-20   2.529e-20   -19.598   -19.597     0.001     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
   [13C][18O]2(g)   -8.86    -10.36   -1.50  [13C][18O]2
-  [13C]H4(g)     -121.39   -124.25   -2.86  [13C]H4
+  [13C]H4(g)     -121.48   -124.34   -2.86  [13C]H4
   [13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
   [13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
   [14C][18O]2(g)  -19.07    -20.57   -1.50  [14C][18O]2
-  [14C]H4(g)     -131.60   -134.46   -2.86  [14C]H4
+  [14C]H4(g)     -131.69   -134.55   -2.86  [14C]H4
   [14C]O2(g)      -13.70    -15.17   -1.47  [14C]O2
   [14C]O[18O](g)  -16.08    -17.87   -1.79  [14C]O[18O]
-  [18O]2(g)       -17.35    -19.64   -2.29  [18O]2
+  [18O]2(g)       -17.31    -19.60   -2.29  [18O]2
   C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
   Ca[13C][18O]3(s) -10.03     -1.87    8.16  Ca[13C][18O]3
   Ca[13C]O2[18O](s)  -4.17      3.53    7.71  Ca[13C]O2[18O]
@@ -29542,14 +29503,14 @@ O(0)          1.155e-14
   CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
   CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
   Calcite          -0.01     -8.49   -8.48  CaCO3
-  CH4(g)         -119.43   -122.29   -2.86  CH4
+  CH4(g)         -119.52   -122.38   -2.86  CH4
   CO2(g)           -1.53     -3.00   -1.47  CO2
   CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-  H2(g)           -35.92    -39.07   -3.15  H2
+  H2(g)           -35.94    -39.09   -3.15  H2
   H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
   H2O(g)           -1.51     -0.00    1.51  H2O
-  O2(g)           -11.35    -14.24   -2.89  O2
-  O[18O](g)       -14.05    -16.94   -2.89  O[18O]
+  O2(g)           -11.30    -14.20   -2.89  O2
+  O[18O](g)       -14.00    -16.90   -2.89  O[18O]
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -29639,12 +29600,12 @@ Calcite                                     5.56e-04
 
 Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
 Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
-Alpha 18O O2(aq)/H2O(l)                           1   -2.2541e-09             0
+Alpha 18O O2(aq)/H2O(l)                           1   -2.2552e-09             0
 Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1   -2.2204e-13             0
+Alpha 18O HCO3-/H2O(l)                            1   -4.5519e-12             0
 Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
 Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1   -1.6117e-09             0
+Alpha 18O CO3-2/H2O(l)                            1   -1.5969e-09             0
 Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
 Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
 Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
@@ -29664,35 +29625,35 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.989      Charge balance
-                                       pe  =  10.754      Adjusted to redox equilibrium
+                                       pe  =  10.893      Adjusted to redox equilibrium
                         Activity of water  =   0.998
                  Ionic strength (mol/kgw)  =   7.138e-03
                        Mass of water (kg)  =   9.971e-01
                  Total alkalinity (eq/kg)  =   4.902e-03
                        Total CO2 (mol/kg)  =   5.841e-03
-                         Temperature (�C)  =  25.00
-                  Electrical balance (eq)  =   3.536e-13
+                         Temperature (°C)  =  25.00
+                  Electrical balance (eq)  =   1.824e-13
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
-                               Iterations  =   4
+                               Iterations  =   5
                                   Total H  = 1.110126e+02
                                   Total O  = 5.540996e+01
 
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm�/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
    H3O+            1.111e-07   1.027e-07    -6.954    -6.989    -0.034      0.00
    OH-             1.063e-07   9.713e-08    -6.973    -7.013    -0.039     (0)  
    H2O             5.556e+01   9.980e-01     1.745    -0.001     0.000     18.07
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -120.543  -120.542     0.001     (0)  
+   CH4             0.000e+00   0.000e+00  -121.655  -121.655     0.001     (0)  
 C(4)          5.841e-03
    HCO3-           4.704e-03   4.304e-03    -2.328    -2.366    -0.039     (0)  
    CO2             9.959e-04   9.975e-04    -3.002    -3.001     0.001     (0)  
    CaHCO3+         9.933e-05   9.112e-05    -4.003    -4.040    -0.037     (0)  
-   HCO[18O]O-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    HCO2[18O]-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
+   HCO[18O]O-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    HC[18O]O2-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    CaCO3           5.461e-06   5.470e-06    -5.263    -5.262     0.001     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
@@ -29701,9 +29662,9 @@ C(4)          5.841e-03
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaCO2[18O]      3.269e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-   HC[18O]O[18O]-   1.873e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HCO[18O]2-      1.873e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HC[18O]2O-      1.873e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
+   HC[18O]O[18O]-   1.873e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    CO2[18O]-2      1.677e-08   1.175e-08    -7.776    -7.930    -0.155     (0)  
 Ca            2.451e-03
    Ca+2            2.345e-03   1.659e-03    -2.630    -2.780    -0.150     (0)  
@@ -29711,23 +29672,23 @@ Ca            2.451e-03
    CaCO3           5.461e-06   5.470e-06    -5.263    -5.262     0.001     (0)  
    CaH[13C]O3+     1.098e-06   1.007e-06    -5.959    -5.997    -0.037     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    Ca[13C]O3       6.028e-08   6.038e-08    -7.220    -7.219     0.001     (0)  
    CaCO2[18O]      3.269e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-H(0)          4.645e-39
-   H2              2.322e-39   2.326e-39   -38.634   -38.633     0.001     (0)  
-O(0)          1.538e-15
-   O2              7.659e-16   7.672e-16   -15.116   -15.115     0.001     (0)  
-   O[18O]          3.056e-18   3.061e-18   -17.515   -17.514     0.001     (0)  
+H(0)          2.449e-39
+   H2              1.224e-39   1.226e-39   -38.912   -38.911     0.001     (0)  
+O(0)          5.535e-15
+   O2              2.756e-15   2.761e-15   -14.560   -14.559     0.001     (0)  
+   O[18O]          1.100e-17   1.102e-17   -16.959   -16.958     0.001     (0)  
 [13C](-4)     0.000e+00
-   [13C]H4         0.000e+00   0.000e+00  -122.503  -122.503     0.001     (0)  
+   [13C]H4         0.000e+00   0.000e+00  -123.616  -123.615     0.001     (0)  
 [13C](4)      6.447e-05
    H[13C]O3-       5.200e-05   4.757e-05    -4.284    -4.323    -0.039     (0)  
    [13C]O2         1.091e-05   1.093e-05    -4.962    -4.961     0.001     (0)  
    CaH[13C]O3+     1.098e-06   1.007e-06    -5.959    -5.997    -0.037     (0)  
-   H[13C]O[18O]O-   1.038e-07   9.492e-08    -6.984    -7.023    -0.039     (0)  
    H[13C]O2[18O]-   1.038e-07   9.492e-08    -6.984    -7.023    -0.039     (0)  
+   H[13C]O[18O]O-   1.038e-07   9.492e-08    -6.984    -7.023    -0.039     (0)  
    H[13C][18O]O2-   1.038e-07   9.492e-08    -6.984    -7.023    -0.039     (0)  
    Ca[13C]O3       6.028e-08   6.038e-08    -7.220    -7.219     0.001     (0)  
    [13C]O[18O]     4.539e-08   4.546e-08    -7.343    -7.342     0.001     (0)  
@@ -29736,56 +29697,56 @@ O(0)          1.538e-15
    CaH[13C]O[18O]O+   2.191e-09   2.010e-09    -8.659    -8.697    -0.037     (0)  
    CaH[13C][18O]O2+   2.191e-09   2.010e-09    -8.659    -8.697    -0.037     (0)  
    Ca[13C]O2[18O]   3.608e-10   3.614e-10    -9.443    -9.442     0.001     (0)  
-   H[13C][18O]O[18O]-   2.070e-10   1.894e-10    -9.684    -9.723    -0.039     (0)  
-   H[13C][18O]2O-   2.070e-10   1.894e-10    -9.684    -9.723    -0.039     (0)  
    H[13C]O[18O]2-   2.070e-10   1.894e-10    -9.684    -9.723    -0.039     (0)  
+   H[13C][18O]2O-   2.070e-10   1.894e-10    -9.684    -9.723    -0.039     (0)  
+   H[13C][18O]O[18O]-   2.070e-10   1.894e-10    -9.684    -9.723    -0.039     (0)  
    [13C]O2[18O]-2   1.851e-10   1.297e-10    -9.733    -9.887    -0.155     (0)  
 [14C](-4)     0.000e+00
-   [14C]H4         0.000e+00   0.000e+00  -132.747  -132.746     0.001     (0)  
+   [14C]H4         0.000e+00   0.000e+00  -133.859  -133.858     0.001     (0)  
 [14C](4)      3.709e-15
    H[14C]O3-       2.996e-15   2.741e-15   -14.523   -14.562    -0.039     (0)  
    [14C]O2         6.234e-16   6.244e-16   -15.205   -15.205     0.001     (0)  
    CaH[14C]O3+     6.326e-17   5.803e-17   -16.199   -16.236    -0.037     (0)  
-   H[14C][18O]O2-   5.977e-18   5.468e-18   -17.224   -17.262    -0.039     (0)  
-   H[14C]O[18O]O-   5.977e-18   5.468e-18   -17.224   -17.262    -0.039     (0)  
    H[14C]O2[18O]-   5.977e-18   5.468e-18   -17.224   -17.262    -0.039     (0)  
+   H[14C]O[18O]O-   5.977e-18   5.468e-18   -17.224   -17.262    -0.039     (0)  
+   H[14C][18O]O2-   5.977e-18   5.468e-18   -17.224   -17.262    -0.039     (0)  
    Ca[14C]O3       3.468e-18   3.474e-18   -17.460   -17.459     0.001     (0)  
    [14C]O[18O]     2.592e-18   2.596e-18   -17.586   -17.586     0.001     (0)  
    [14C]O3-2       1.779e-18   1.246e-18   -17.750   -17.904    -0.155     (0)  
    CaH[14C]O2[18O]+   1.262e-19   1.158e-19   -18.899   -18.936    -0.037     (0)  
-   CaH[14C][18O]O2+   1.262e-19   1.158e-19   -18.899   -18.936    -0.037     (0)  
    CaH[14C]O[18O]O+   1.262e-19   1.158e-19   -18.899   -18.936    -0.037     (0)  
+   CaH[14C][18O]O2+   1.262e-19   1.158e-19   -18.899   -18.936    -0.037     (0)  
    Ca[14C]O2[18O]   2.076e-20   2.079e-20   -19.683   -19.682     0.001     (0)  
+   H[14C]O[18O]2-   1.193e-20   1.091e-20   -19.924   -19.962    -0.039     (0)  
    H[14C][18O]2O-   1.193e-20   1.091e-20   -19.924   -19.962    -0.039     (0)  
    H[14C][18O]O[18O]-   1.193e-20   1.091e-20   -19.924   -19.962    -0.039     (0)  
-   H[14C]O[18O]2-   1.193e-20   1.091e-20   -19.924   -19.962    -0.039     (0)  
    [14C]O2[18O]-2   1.065e-20   7.460e-21   -19.973   -20.127    -0.155     (0)  
 [18O](-2)     1.109e-01
    H2[18O]         1.108e-01   1.991e-03    -0.955    -2.701    -1.746     (0)  
    HCO2[18O]-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
-   HC[18O]O2-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    HCO[18O]O-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
+   HC[18O]O2-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-[18O](0)      3.062e-18
-   O[18O]          3.056e-18   3.061e-18   -17.515   -17.514     0.001     (0)  
-   [18O]2          3.049e-21   3.054e-21   -20.516   -20.515     0.001     (0)  
+[18O](0)      1.102e-17
+   O[18O]          1.100e-17   1.102e-17   -16.959   -16.958     0.001     (0)  
+   [18O]2          1.097e-20   1.099e-20   -19.960   -19.959     0.001     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
   [13C][18O]2(g)   -8.86    -10.36   -1.50  [13C][18O]2
-  [13C]H4(g)     -119.64   -122.50   -2.86  [13C]H4
+  [13C]H4(g)     -120.75   -123.61   -2.86  [13C]H4
   [13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
   [13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
   [14C][18O]2(g)  -19.10    -20.60   -1.50  [14C][18O]2
-  [14C]H4(g)     -129.89   -132.75   -2.86  [14C]H4
+  [14C]H4(g)     -131.00   -133.86   -2.86  [14C]H4
   [14C]O2(g)      -13.74    -15.20   -1.47  [14C]O2
   [14C]O[18O](g)  -16.12    -17.90   -1.79  [14C]O[18O]
-  [18O]2(g)       -18.22    -20.52   -2.29  [18O]2
+  [18O]2(g)       -17.67    -19.96   -2.29  [18O]2
   C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
   Ca[13C][18O]3(s) -10.03     -1.87    8.16  Ca[13C][18O]3
   Ca[13C]O2[18O](s)  -4.17      3.53    7.71  Ca[13C]O2[18O]
@@ -29799,14 +29760,14 @@ O(0)          1.538e-15
   CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
   CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
   Calcite          -0.01     -8.49   -8.48  CaCO3
-  CH4(g)         -117.68   -120.54   -2.86  CH4
+  CH4(g)         -118.79   -121.65   -2.86  CH4
   CO2(g)           -1.53     -3.00   -1.47  CO2
   CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-  H2(g)           -35.48    -38.63   -3.15  H2
+  H2(g)           -35.76    -38.91   -3.15  H2
   H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
   H2O(g)           -1.51     -0.00    1.51  H2O
-  O2(g)           -12.22    -15.12   -2.89  O2
-  O[18O](g)       -14.92    -17.82   -2.89  O[18O]
+  O2(g)           -11.67    -14.56   -2.89  O2
+  O[18O](g)       -14.37    -17.26   -2.89  O[18O]
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -29896,12 +29857,12 @@ Calcite                                     1.06e-03
 
 Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
 Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
-Alpha 18O O2(aq)/H2O(l)                           1   -2.2671e-09             0
+Alpha 18O O2(aq)/H2O(l)                           1   -2.2345e-09             0
 Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1   -4.3299e-12             0
+Alpha 18O HCO3-/H2O(l)                            1   -4.1078e-12             0
 Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
 Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1   -1.6585e-09             0
+Alpha 18O CO3-2/H2O(l)                            1   -1.6426e-09             0
 Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
 Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
 Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
@@ -29921,46 +29882,46 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.989      Charge balance
-                                       pe  =  11.447      Adjusted to redox equilibrium
+                                       pe  =  11.211      Adjusted to redox equilibrium
                         Activity of water  =   0.998
                  Ionic strength (mol/kgw)  =   7.138e-03
                        Mass of water (kg)  =   9.971e-01
                  Total alkalinity (eq/kg)  =   4.902e-03
                        Total CO2 (mol/kg)  =   5.840e-03
-                         Temperature (�C)  =  25.00
-                  Electrical balance (eq)  =   3.536e-13
+                         Temperature (°C)  =  25.00
+                  Electrical balance (eq)  =   1.824e-13
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
-                               Iterations  =   3
+                               Iterations  =   4
                                   Total H  = 1.110126e+02
                                   Total O  = 5.540996e+01
 
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm�/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
    H3O+            1.111e-07   1.027e-07    -6.954    -6.989    -0.034      0.00
    OH-             1.063e-07   9.713e-08    -6.973    -7.013    -0.039     (0)  
    H2O             5.556e+01   9.980e-01     1.745    -0.001     0.000     18.07
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -126.088  -126.087     0.001     (0)  
+   CH4             0.000e+00   0.000e+00  -124.198  -124.198     0.001     (0)  
 C(4)          5.840e-03
    HCO3-           4.704e-03   4.304e-03    -2.328    -2.366    -0.039     (0)  
    CO2             9.959e-04   9.975e-04    -3.002    -3.001     0.001     (0)  
    CaHCO3+         9.933e-05   9.112e-05    -4.003    -4.040    -0.037     (0)  
    HCO2[18O]-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
-   HC[18O]O2-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    HCO[18O]O-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
+   HC[18O]O2-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    CaCO3           5.461e-06   5.470e-06    -5.263    -5.262     0.001     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CO3-2           2.801e-06   1.963e-06    -5.553    -5.707    -0.155     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaCO2[18O]      3.269e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-   HC[18O]O[18O]-   1.873e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HCO[18O]2-      1.873e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HC[18O]2O-      1.873e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
+   HC[18O]O[18O]-   1.873e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    CO2[18O]-2      1.677e-08   1.175e-08    -7.776    -7.930    -0.155     (0)  
 Ca            2.451e-03
    Ca+2            2.345e-03   1.659e-03    -2.630    -2.780    -0.150     (0)  
@@ -29968,81 +29929,81 @@ Ca            2.451e-03
    CaCO3           5.461e-06   5.470e-06    -5.263    -5.262     0.001     (0)  
    CaH[13C]O3+     1.099e-06   1.008e-06    -5.959    -5.996    -0.037     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    Ca[13C]O3       6.033e-08   6.043e-08    -7.219    -7.219     0.001     (0)  
    CaCO2[18O]      3.269e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-H(0)          0.000e+00
-   H2              0.000e+00   0.000e+00   -40.020   -40.020     0.001     (0)  
-O(0)          9.106e-13
-   O2              4.535e-13   4.542e-13   -12.343   -12.343     0.001     (0)  
-   O[18O]          1.810e-15   1.813e-15   -14.742   -14.742     0.001     (0)  
+H(0)          5.664e-40
+   H2              2.832e-40   2.837e-40   -39.548   -39.547     0.001     (0)  
+O(0)          1.034e-13
+   O2              5.150e-14   5.159e-14   -13.288   -13.287     0.001     (0)  
+   O[18O]          2.055e-16   2.059e-16   -15.687   -15.686     0.001     (0)  
 [13C](-4)     0.000e+00
-   [13C]H4         0.000e+00   0.000e+00  -128.048  -128.047     0.001     (0)  
+   [13C]H4         0.000e+00   0.000e+00  -126.158  -126.158     0.001     (0)  
 [13C](4)      6.452e-05
    H[13C]O3-       5.204e-05   4.761e-05    -4.284    -4.322    -0.039     (0)  
    [13C]O2         1.092e-05   1.094e-05    -4.962    -4.961     0.001     (0)  
    CaH[13C]O3+     1.099e-06   1.008e-06    -5.959    -5.996    -0.037     (0)  
    H[13C]O2[18O]-   1.038e-07   9.500e-08    -6.984    -7.022    -0.039     (0)  
-   H[13C][18O]O2-   1.038e-07   9.500e-08    -6.984    -7.022    -0.039     (0)  
    H[13C]O[18O]O-   1.038e-07   9.500e-08    -6.984    -7.022    -0.039     (0)  
+   H[13C][18O]O2-   1.038e-07   9.500e-08    -6.984    -7.022    -0.039     (0)  
    Ca[13C]O3       6.033e-08   6.043e-08    -7.219    -7.219     0.001     (0)  
    [13C]O[18O]     4.542e-08   4.550e-08    -7.343    -7.342     0.001     (0)  
    [13C]O3-2       3.095e-08   2.168e-08    -7.509    -7.664    -0.155     (0)  
+   CaH[13C]O2[18O]+   2.193e-09   2.011e-09    -8.659    -8.696    -0.037     (0)  
    CaH[13C]O[18O]O+   2.193e-09   2.011e-09    -8.659    -8.696    -0.037     (0)  
    CaH[13C][18O]O2+   2.193e-09   2.011e-09    -8.659    -8.696    -0.037     (0)  
-   CaH[13C]O2[18O]+   2.193e-09   2.011e-09    -8.659    -8.696    -0.037     (0)  
    Ca[13C]O2[18O]   3.611e-10   3.617e-10    -9.442    -9.442     0.001     (0)  
-   H[13C][18O]O[18O]-   2.072e-10   1.895e-10    -9.684    -9.722    -0.039     (0)  
-   H[13C][18O]2O-   2.072e-10   1.895e-10    -9.684    -9.722    -0.039     (0)  
    H[13C]O[18O]2-   2.072e-10   1.895e-10    -9.684    -9.722    -0.039     (0)  
+   H[13C][18O]2O-   2.072e-10   1.895e-10    -9.684    -9.722    -0.039     (0)  
+   H[13C][18O]O[18O]-   2.072e-10   1.895e-10    -9.684    -9.722    -0.039     (0)  
    [13C]O2[18O]-2   1.853e-10   1.298e-10    -9.732    -9.887    -0.155     (0)  
 [14C](-4)     0.000e+00
-   [14C]H4         0.000e+00   0.000e+00  -138.324  -138.323     0.001     (0)  
+   [14C]H4         0.000e+00   0.000e+00  -136.435  -136.434     0.001     (0)  
 [14C](4)      3.440e-15
    H[14C]O3-       2.779e-15   2.542e-15   -14.556   -14.595    -0.039     (0)  
    [14C]O2         5.782e-16   5.792e-16   -15.238   -15.237     0.001     (0)  
    CaH[14C]O3+     5.868e-17   5.383e-17   -16.232   -16.269    -0.037     (0)  
-   H[14C][18O]O2-   5.544e-18   5.072e-18   -17.256   -17.295    -0.039     (0)  
-   H[14C]O[18O]O-   5.544e-18   5.072e-18   -17.256   -17.295    -0.039     (0)  
    H[14C]O2[18O]-   5.544e-18   5.072e-18   -17.256   -17.295    -0.039     (0)  
+   H[14C]O[18O]O-   5.544e-18   5.072e-18   -17.256   -17.295    -0.039     (0)  
+   H[14C][18O]O2-   5.544e-18   5.072e-18   -17.256   -17.295    -0.039     (0)  
    Ca[14C]O3       3.217e-18   3.222e-18   -17.493   -17.492     0.001     (0)  
    [14C]O[18O]     2.404e-18   2.408e-18   -17.619   -17.618     0.001     (0)  
    [14C]O3-2       1.650e-18   1.156e-18   -17.782   -17.937    -0.155     (0)  
    CaH[14C]O2[18O]+   1.171e-19   1.074e-19   -18.932   -18.969    -0.037     (0)  
-   CaH[14C][18O]O2+   1.171e-19   1.074e-19   -18.932   -18.969    -0.037     (0)  
    CaH[14C]O[18O]O+   1.171e-19   1.074e-19   -18.932   -18.969    -0.037     (0)  
+   CaH[14C][18O]O2+   1.171e-19   1.074e-19   -18.932   -18.969    -0.037     (0)  
    Ca[14C]O2[18O]   1.925e-20   1.929e-20   -19.715   -19.715     0.001     (0)  
-   H[14C][18O]O[18O]-   1.106e-20   1.012e-20   -19.956   -19.995    -0.039     (0)  
    H[14C]O[18O]2-   1.106e-20   1.012e-20   -19.956   -19.995    -0.039     (0)  
    H[14C][18O]2O-   1.106e-20   1.012e-20   -19.956   -19.995    -0.039     (0)  
+   H[14C][18O]O[18O]-   1.106e-20   1.012e-20   -19.956   -19.995    -0.039     (0)  
    [14C]O2[18O]-2   9.877e-21   6.919e-21   -20.005   -20.160    -0.155     (0)  
 [18O](-2)     1.109e-01
    H2[18O]         1.108e-01   1.991e-03    -0.955    -2.701    -1.746     (0)  
    HCO2[18O]-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
-   HC[18O]O2-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    HCO[18O]O-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
+   HC[18O]O2-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-[18O](0)      1.813e-15
-   O[18O]          1.810e-15   1.813e-15   -14.742   -14.742     0.001     (0)  
-   [18O]2          1.805e-18   1.808e-18   -17.743   -17.743     0.001     (0)  
+   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+[18O](0)      2.059e-16
+   O[18O]          2.055e-16   2.059e-16   -15.687   -15.686     0.001     (0)  
+   [18O]2          2.050e-19   2.054e-19   -18.688   -18.687     0.001     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
   [13C][18O]2(g)   -8.86    -10.36   -1.50  [13C][18O]2
-  [13C]H4(g)     -125.19   -128.05   -2.86  [13C]H4
+  [13C]H4(g)     -123.30   -126.16   -2.86  [13C]H4
   [13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
   [13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
   [14C][18O]2(g)  -19.13    -20.64   -1.50  [14C][18O]2
-  [14C]H4(g)     -135.46   -138.32   -2.86  [14C]H4
+  [14C]H4(g)     -133.57   -136.43   -2.86  [14C]H4
   [14C]O2(g)      -13.77    -15.24   -1.47  [14C]O2
   [14C]O[18O](g)  -16.15    -17.94   -1.79  [14C]O[18O]
-  [18O]2(g)       -15.45    -17.74   -2.29  [18O]2
+  [18O]2(g)       -16.40    -18.69   -2.29  [18O]2
   C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
   Ca[13C][18O]3(s) -10.03     -1.87    8.16  Ca[13C][18O]3
   Ca[13C]O2[18O](s)  -4.17      3.53    7.71  Ca[13C]O2[18O]
@@ -30056,14 +30017,14 @@ O(0)          9.106e-13
   CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
   CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
   Calcite          -0.01     -8.49   -8.48  CaCO3
-  CH4(g)         -123.23   -126.09   -2.86  CH4
+  CH4(g)         -121.34   -124.20   -2.86  CH4
   CO2(g)           -1.53     -3.00   -1.47  CO2
   CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-  H2(g)           -36.87    -40.02   -3.15  H2
+  H2(g)           -36.40    -39.55   -3.15  H2
   H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
   H2O(g)           -1.51     -0.00    1.51  H2O
-  O2(g)            -9.45    -12.34   -2.89  O2
-  O[18O](g)       -12.15    -15.04   -2.89  O[18O]
+  O2(g)           -10.40    -13.29   -2.89  O2
+  O[18O](g)       -13.10    -15.99   -2.89  O[18O]
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -30155,10 +30116,10 @@ Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
 Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
 Alpha 18O O2(aq)/H2O(l)                           1   -2.2536e-09             0
 Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1   -2.9976e-12             0
+Alpha 18O HCO3-/H2O(l)                            1   -3.6637e-12             0
 Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
 Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1   -1.6956e-09             0
+Alpha 18O CO3-2/H2O(l)                            1   -1.6112e-09             0
 Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
 Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
 Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
@@ -30178,14 +30139,14 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.989      Charge balance
-                                       pe  =  11.447      Adjusted to redox equilibrium
+                                       pe  =  11.207      Adjusted to redox equilibrium
                         Activity of water  =   0.998
                  Ionic strength (mol/kgw)  =   7.138e-03
                        Mass of water (kg)  =   9.971e-01
                  Total alkalinity (eq/kg)  =   4.902e-03
                        Total CO2 (mol/kg)  =   5.840e-03
-                         Temperature (�C)  =  25.00
-                  Electrical balance (eq)  =   3.536e-13
+                         Temperature (°C)  =  25.00
+                  Electrical balance (eq)  =   1.824e-13
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
                                Iterations  =   4
                                   Total H  = 1.110126e+02
@@ -30194,20 +30155,20 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm�/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
    H3O+            1.111e-07   1.027e-07    -6.954    -6.989    -0.034      0.00
    OH-             1.063e-07   9.713e-08    -6.973    -7.013    -0.039     (0)  
    H2O             5.556e+01   9.980e-01     1.745    -0.001     0.000     18.07
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -126.087  -126.087     0.001     (0)  
+   CH4             0.000e+00   0.000e+00  -124.168  -124.167     0.001     (0)  
 C(4)          5.840e-03
    HCO3-           4.704e-03   4.303e-03    -2.328    -2.366    -0.039     (0)  
    CO2             9.959e-04   9.975e-04    -3.002    -3.001     0.001     (0)  
    CaHCO3+         9.933e-05   9.112e-05    -4.003    -4.040    -0.037     (0)  
-   HC[18O]O2-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    HCO2[18O]-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
+   HCO[18O]O-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
+   HC[18O]O2-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    CaCO3           5.461e-06   5.470e-06    -5.263    -5.262     0.001     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CO3-2           2.801e-06   1.963e-06    -5.553    -5.707    -0.155     (0)  
@@ -30215,9 +30176,9 @@ C(4)          5.840e-03
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaCO2[18O]      3.269e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-   HC[18O]O[18O]-   1.873e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HCO[18O]2-      1.873e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HC[18O]2O-      1.873e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
+   HC[18O]O[18O]-   1.873e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    CO2[18O]-2      1.677e-08   1.175e-08    -7.776    -7.930    -0.155     (0)  
 Ca            2.451e-03
    Ca+2            2.345e-03   1.659e-03    -2.630    -2.780    -0.150     (0)  
@@ -30225,50 +30186,50 @@ Ca            2.451e-03
    CaCO3           5.461e-06   5.470e-06    -5.263    -5.262     0.001     (0)  
    CaH[13C]O3+     1.100e-06   1.009e-06    -5.959    -5.996    -0.037     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    Ca[13C]O3       6.038e-08   6.048e-08    -7.219    -7.218     0.001     (0)  
    CaCO2[18O]      3.269e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-H(0)          0.000e+00
-   H2              0.000e+00   0.000e+00   -40.020   -40.019     0.001     (0)  
-O(0)          9.101e-13
-   O2              4.532e-13   4.540e-13   -12.344   -12.343     0.001     (0)  
-   O[18O]          1.809e-15   1.812e-15   -14.743   -14.742     0.001     (0)  
+H(0)          5.764e-40
+   H2              2.882e-40   2.887e-40   -39.540   -39.540     0.001     (0)  
+O(0)          9.987e-14
+   O2              4.974e-14   4.982e-14   -13.303   -13.303     0.001     (0)  
+   O[18O]          1.985e-16   1.988e-16   -15.702   -15.702     0.001     (0)  
 [13C](-4)     0.000e+00
-   [13C]H4         0.000e+00   0.000e+00  -128.047  -128.046     0.001     (0)  
+   [13C]H4         0.000e+00   0.000e+00  -126.128  -126.127     0.001     (0)  
 [13C](4)      6.457e-05
    H[13C]O3-       5.208e-05   4.765e-05    -4.283    -4.322    -0.039     (0)  
    [13C]O2         1.093e-05   1.095e-05    -4.961    -4.961     0.001     (0)  
    CaH[13C]O3+     1.100e-06   1.009e-06    -5.959    -5.996    -0.037     (0)  
-   H[13C][18O]O2-   1.039e-07   9.506e-08    -6.983    -7.022    -0.039     (0)  
-   H[13C]O[18O]O-   1.039e-07   9.506e-08    -6.983    -7.022    -0.039     (0)  
    H[13C]O2[18O]-   1.039e-07   9.506e-08    -6.983    -7.022    -0.039     (0)  
+   H[13C]O[18O]O-   1.039e-07   9.506e-08    -6.983    -7.022    -0.039     (0)  
+   H[13C][18O]O2-   1.039e-07   9.506e-08    -6.983    -7.022    -0.039     (0)  
    Ca[13C]O3       6.038e-08   6.048e-08    -7.219    -7.218     0.001     (0)  
    [13C]O[18O]     4.545e-08   4.553e-08    -7.342    -7.342     0.001     (0)  
    [13C]O3-2       3.097e-08   2.170e-08    -7.509    -7.664    -0.155     (0)  
-   CaH[13C][18O]O2+   2.194e-09   2.013e-09    -8.659    -8.696    -0.037     (0)  
    CaH[13C]O2[18O]+   2.194e-09   2.013e-09    -8.659    -8.696    -0.037     (0)  
    CaH[13C]O[18O]O+   2.194e-09   2.013e-09    -8.659    -8.696    -0.037     (0)  
+   CaH[13C][18O]O2+   2.194e-09   2.013e-09    -8.659    -8.696    -0.037     (0)  
    Ca[13C]O2[18O]   3.614e-10   3.620e-10    -9.442    -9.441     0.001     (0)  
-   H[13C][18O]O[18O]-   2.073e-10   1.897e-10    -9.683    -9.722    -0.039     (0)  
-   H[13C][18O]2O-   2.073e-10   1.897e-10    -9.683    -9.722    -0.039     (0)  
    H[13C]O[18O]2-   2.073e-10   1.897e-10    -9.683    -9.722    -0.039     (0)  
+   H[13C][18O]2O-   2.073e-10   1.897e-10    -9.683    -9.722    -0.039     (0)  
+   H[13C][18O]O[18O]-   2.073e-10   1.897e-10    -9.683    -9.722    -0.039     (0)  
    [13C]O2[18O]-2   1.854e-10   1.299e-10    -9.732    -9.886    -0.155     (0)  
 [14C](-4)     0.000e+00
-   [14C]H4         0.000e+00   0.000e+00  -138.354  -138.353     0.001     (0)  
+   [14C]H4         0.000e+00   0.000e+00  -136.435  -136.434     0.001     (0)  
 [14C](4)      3.208e-15
    H[14C]O3-       2.591e-15   2.371e-15   -14.587   -14.625    -0.039     (0)  
    [14C]O2         5.392e-16   5.401e-16   -15.268   -15.268     0.001     (0)  
    CaH[14C]O3+     5.472e-17   5.019e-17   -16.262   -16.299    -0.037     (0)  
-   H[14C][18O]O2-   5.170e-18   4.730e-18   -17.287   -17.325    -0.039     (0)  
-   H[14C]O[18O]O-   5.170e-18   4.730e-18   -17.287   -17.325    -0.039     (0)  
    H[14C]O2[18O]-   5.170e-18   4.730e-18   -17.287   -17.325    -0.039     (0)  
+   H[14C]O[18O]O-   5.170e-18   4.730e-18   -17.287   -17.325    -0.039     (0)  
+   H[14C][18O]O2-   5.170e-18   4.730e-18   -17.287   -17.325    -0.039     (0)  
    Ca[14C]O3       3.000e-18   3.005e-18   -17.523   -17.522     0.001     (0)  
    [14C]O[18O]     2.242e-18   2.246e-18   -17.649   -17.649     0.001     (0)  
    [14C]O3-2       1.539e-18   1.078e-18   -17.813   -17.967    -0.155     (0)  
    CaH[14C]O2[18O]+   1.092e-19   1.001e-19   -18.962   -18.999    -0.037     (0)  
-   CaH[14C][18O]O2+   1.092e-19   1.001e-19   -18.962   -18.999    -0.037     (0)  
    CaH[14C]O[18O]O+   1.092e-19   1.001e-19   -18.962   -18.999    -0.037     (0)  
+   CaH[14C][18O]O2+   1.092e-19   1.001e-19   -18.962   -18.999    -0.037     (0)  
    Ca[14C]O2[18O]   1.795e-20   1.798e-20   -19.746   -19.745     0.001     (0)  
    H[14C]O[18O]2-   1.031e-20   9.437e-21   -19.987   -20.025    -0.039     (0)  
    H[14C][18O]2O-   1.031e-20   9.437e-21   -19.987   -20.025    -0.039     (0)  
@@ -30277,29 +30238,29 @@ O(0)          9.101e-13
 [18O](-2)     1.109e-01
    H2[18O]         1.108e-01   1.991e-03    -0.955    -2.701    -1.746     (0)  
    HCO2[18O]-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
-   HC[18O]O2-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    HCO[18O]O-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
+   HC[18O]O2-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-[18O](0)      1.812e-15
-   O[18O]          1.809e-15   1.812e-15   -14.743   -14.742     0.001     (0)  
-   [18O]2          1.804e-18   1.807e-18   -17.744   -17.743     0.001     (0)  
+[18O](0)      1.989e-16
+   O[18O]          1.985e-16   1.988e-16   -15.702   -15.702     0.001     (0)  
+   [18O]2          1.980e-19   1.983e-19   -18.703   -18.703     0.001     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
   [13C][18O]2(g)   -8.86    -10.36   -1.50  [13C][18O]2
-  [13C]H4(g)     -125.19   -128.05   -2.86  [13C]H4
+  [13C]H4(g)     -123.27   -126.13   -2.86  [13C]H4
   [13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
   [13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
   [14C][18O]2(g)  -19.16    -20.67   -1.50  [14C][18O]2
-  [14C]H4(g)     -135.49   -138.35   -2.86  [14C]H4
+  [14C]H4(g)     -133.57   -136.43   -2.86  [14C]H4
   [14C]O2(g)      -13.80    -15.27   -1.47  [14C]O2
   [14C]O[18O](g)  -16.18    -17.97   -1.79  [14C]O[18O]
-  [18O]2(g)       -15.45    -17.74   -2.29  [18O]2
+  [18O]2(g)       -16.41    -18.70   -2.29  [18O]2
   C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
   Ca[13C][18O]3(s) -10.03     -1.87    8.16  Ca[13C][18O]3
   Ca[13C]O2[18O](s)  -4.17      3.53    7.71  Ca[13C]O2[18O]
@@ -30313,14 +30274,14 @@ O(0)          9.101e-13
   CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
   CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
   Calcite          -0.01     -8.49   -8.48  CaCO3
-  CH4(g)         -123.23   -126.09   -2.86  CH4
+  CH4(g)         -121.31   -124.17   -2.86  CH4
   CO2(g)           -1.53     -3.00   -1.47  CO2
   CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-  H2(g)           -36.87    -40.02   -3.15  H2
+  H2(g)           -36.39    -39.54   -3.15  H2
   H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
   H2O(g)           -1.51     -0.00    1.51  H2O
-  O2(g)            -9.45    -12.34   -2.89  O2
-  O[18O](g)       -12.15    -15.04   -2.89  O[18O]
+  O2(g)           -10.41    -13.30   -2.89  O2
+  O[18O](g)       -13.11    -16.00   -2.89  O[18O]
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -30410,12 +30371,12 @@ Calcite                                     2.06e-03
 
 Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
 Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
-Alpha 18O O2(aq)/H2O(l)                           1    -2.248e-09             0
+Alpha 18O O2(aq)/H2O(l)                           1   -2.2489e-09             0
 Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1   -2.4425e-12             0
+Alpha 18O HCO3-/H2O(l)                            1   -2.9976e-12             0
 Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
 Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1   -1.7782e-09             0
+Alpha 18O CO3-2/H2O(l)                            1   -1.6954e-09             0
 Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
 Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
 Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
@@ -30435,14 +30396,14 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.989      Charge balance
-                                       pe  =  11.448      Adjusted to redox equilibrium
+                                       pe  =  11.221      Adjusted to redox equilibrium
                         Activity of water  =   0.998
                  Ionic strength (mol/kgw)  =   7.138e-03
                        Mass of water (kg)  =   9.971e-01
                  Total alkalinity (eq/kg)  =   4.902e-03
                        Total CO2 (mol/kg)  =   5.840e-03
-                         Temperature (�C)  =  25.00
-                  Electrical balance (eq)  =   3.536e-13
+                         Temperature (°C)  =  25.00
+                  Electrical balance (eq)  =   1.823e-13
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
                                Iterations  =   3
                                   Total H  = 1.110126e+02
@@ -30451,30 +30412,30 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm�/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
    H3O+            1.111e-07   1.027e-07    -6.954    -6.989    -0.034      0.00
    OH-             1.063e-07   9.713e-08    -6.973    -7.013    -0.039     (0)  
    H2O             5.556e+01   9.980e-01     1.745    -0.001     0.000     18.07
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -126.094  -126.093     0.001     (0)  
+   CH4             0.000e+00   0.000e+00  -124.281  -124.280     0.001     (0)  
 C(4)          5.840e-03
    HCO3-           4.704e-03   4.303e-03    -2.328    -2.366    -0.039     (0)  
    CO2             9.959e-04   9.975e-04    -3.002    -3.001     0.001     (0)  
    CaHCO3+         9.933e-05   9.112e-05    -4.003    -4.040    -0.037     (0)  
-   HCO[18O]O-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    HCO2[18O]-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
+   HCO[18O]O-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    HC[18O]O2-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    CaCO3           5.461e-06   5.470e-06    -5.263    -5.262     0.001     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CO3-2           2.801e-06   1.963e-06    -5.553    -5.707    -0.155     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaCO2[18O]      3.269e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-   HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HCO[18O]2-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HC[18O]2O-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
+   HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    CO2[18O]-2      1.677e-08   1.175e-08    -7.776    -7.930    -0.155     (0)  
 Ca            2.451e-03
    Ca+2            2.345e-03   1.659e-03    -2.630    -2.780    -0.150     (0)  
@@ -30482,23 +30443,23 @@ Ca            2.451e-03
    CaCO3           5.461e-06   5.470e-06    -5.263    -5.262     0.001     (0)  
    CaH[13C]O3+     1.100e-06   1.009e-06    -5.958    -5.996    -0.037     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    Ca[13C]O3       6.041e-08   6.051e-08    -7.219    -7.218     0.001     (0)  
    CaCO2[18O]      3.269e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-H(0)          0.000e+00
-   H2              0.000e+00   0.000e+00   -40.022   -40.021     0.001     (0)  
-O(0)          9.169e-13
-   O2              4.566e-13   4.574e-13   -12.340   -12.340     0.001     (0)  
-   O[18O]          1.822e-15   1.825e-15   -14.739   -14.739     0.001     (0)  
+H(0)          5.403e-40
+   H2              2.701e-40   2.706e-40   -39.568   -39.568     0.001     (0)  
+O(0)          1.137e-13
+   O2              5.662e-14   5.671e-14   -13.247   -13.246     0.001     (0)  
+   O[18O]          2.259e-16   2.263e-16   -15.646   -15.645     0.001     (0)  
 [13C](-4)     0.000e+00
-   [13C]H4         0.000e+00   0.000e+00  -128.053  -128.052     0.001     (0)  
+   [13C]H4         0.000e+00   0.000e+00  -126.240  -126.239     0.001     (0)  
 [13C](4)      6.461e-05
    H[13C]O3-       5.211e-05   4.768e-05    -4.283    -4.322    -0.039     (0)  
    [13C]O2         1.094e-05   1.096e-05    -4.961    -4.960     0.001     (0)  
    CaH[13C]O3+     1.100e-06   1.009e-06    -5.958    -5.996    -0.037     (0)  
-   H[13C]O[18O]O-   1.040e-07   9.512e-08    -6.983    -7.022    -0.039     (0)  
    H[13C]O2[18O]-   1.040e-07   9.512e-08    -6.983    -7.022    -0.039     (0)  
+   H[13C]O[18O]O-   1.040e-07   9.512e-08    -6.983    -7.022    -0.039     (0)  
    H[13C][18O]O2-   1.040e-07   9.512e-08    -6.983    -7.022    -0.039     (0)  
    Ca[13C]O3       6.041e-08   6.051e-08    -7.219    -7.218     0.001     (0)  
    [13C]O[18O]     4.548e-08   4.556e-08    -7.342    -7.341     0.001     (0)  
@@ -30507,56 +30468,56 @@ O(0)          9.169e-13
    CaH[13C]O[18O]O+   2.196e-09   2.014e-09    -8.658    -8.696    -0.037     (0)  
    CaH[13C][18O]O2+   2.196e-09   2.014e-09    -8.658    -8.696    -0.037     (0)  
    Ca[13C]O2[18O]   3.616e-10   3.622e-10    -9.442    -9.441     0.001     (0)  
-   H[13C][18O]O[18O]-   2.074e-10   1.898e-10    -9.683    -9.722    -0.039     (0)  
-   H[13C][18O]2O-   2.074e-10   1.898e-10    -9.683    -9.722    -0.039     (0)  
    H[13C]O[18O]2-   2.074e-10   1.898e-10    -9.683    -9.722    -0.039     (0)  
+   H[13C][18O]2O-   2.074e-10   1.898e-10    -9.683    -9.722    -0.039     (0)  
+   H[13C][18O]O[18O]-   2.074e-10   1.898e-10    -9.683    -9.722    -0.039     (0)  
    [13C]O2[18O]-2   1.855e-10   1.300e-10    -9.732    -9.886    -0.155     (0)  
 [14C](-4)     0.000e+00
-   [14C]H4         0.000e+00   0.000e+00  -138.389  -138.388     0.001     (0)  
+   [14C]H4         0.000e+00   0.000e+00  -136.575  -136.575     0.001     (0)  
 [14C](4)      3.005e-15
    H[14C]O3-       2.427e-15   2.221e-15   -14.615   -14.654    -0.039     (0)  
    [14C]O2         5.051e-16   5.059e-16   -15.297   -15.296     0.001     (0)  
    CaH[14C]O3+     5.126e-17   4.702e-17   -16.290   -16.328    -0.037     (0)  
-   H[14C][18O]O2-   4.843e-18   4.430e-18   -17.315   -17.354    -0.039     (0)  
-   H[14C]O[18O]O-   4.843e-18   4.430e-18   -17.315   -17.354    -0.039     (0)  
    H[14C]O2[18O]-   4.843e-18   4.430e-18   -17.315   -17.354    -0.039     (0)  
+   H[14C]O[18O]O-   4.843e-18   4.430e-18   -17.315   -17.354    -0.039     (0)  
+   H[14C][18O]O2-   4.843e-18   4.430e-18   -17.315   -17.354    -0.039     (0)  
    Ca[14C]O3       2.810e-18   2.814e-18   -17.551   -17.551     0.001     (0)  
    [14C]O[18O]     2.100e-18   2.104e-18   -17.678   -17.677     0.001     (0)  
    [14C]O3-2       1.441e-18   1.010e-18   -17.841   -17.996    -0.155     (0)  
    CaH[14C]O2[18O]+   1.023e-19   9.381e-20   -18.990   -19.028    -0.037     (0)  
-   CaH[14C][18O]O2+   1.023e-19   9.381e-20   -18.990   -19.028    -0.037     (0)  
    CaH[14C]O[18O]O+   1.023e-19   9.381e-20   -18.990   -19.028    -0.037     (0)  
+   CaH[14C][18O]O2+   1.023e-19   9.381e-20   -18.990   -19.028    -0.037     (0)  
    Ca[14C]O2[18O]   1.682e-20   1.685e-20   -19.774   -19.774     0.001     (0)  
+   H[14C]O[18O]2-   9.662e-21   8.840e-21   -20.015   -20.054    -0.039     (0)  
    H[14C][18O]2O-   9.662e-21   8.840e-21   -20.015   -20.054    -0.039     (0)  
    H[14C][18O]O[18O]-   9.662e-21   8.840e-21   -20.015   -20.054    -0.039     (0)  
-   H[14C]O[18O]2-   9.662e-21   8.840e-21   -20.015   -20.054    -0.039     (0)  
    [14C]O2[18O]-2   8.628e-21   6.044e-21   -20.064   -20.219    -0.155     (0)  
 [18O](-2)     1.109e-01
    H2[18O]         1.108e-01   1.991e-03    -0.955    -2.701    -1.746     (0)  
    HCO2[18O]-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
-   HC[18O]O2-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    HCO[18O]O-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
+   HC[18O]O2-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-[18O](0)      1.826e-15
-   O[18O]          1.822e-15   1.825e-15   -14.739   -14.739     0.001     (0)  
-   [18O]2          1.818e-18   1.821e-18   -17.740   -17.740     0.001     (0)  
+   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+[18O](0)      2.264e-16
+   O[18O]          2.259e-16   2.263e-16   -15.646   -15.645     0.001     (0)  
+   [18O]2          2.254e-19   2.257e-19   -18.647   -18.646     0.001     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
   [13C][18O]2(g)   -8.86    -10.36   -1.50  [13C][18O]2
-  [13C]H4(g)     -125.19   -128.05   -2.86  [13C]H4
+  [13C]H4(g)     -123.38   -126.24   -2.86  [13C]H4
   [13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
   [13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
   [14C][18O]2(g)  -19.19    -20.70   -1.50  [14C][18O]2
-  [14C]H4(g)     -135.53   -138.39   -2.86  [14C]H4
+  [14C]H4(g)     -133.71   -136.57   -2.86  [14C]H4
   [14C]O2(g)      -13.83    -15.30   -1.47  [14C]O2
   [14C]O[18O](g)  -16.21    -18.00   -1.79  [14C]O[18O]
-  [18O]2(g)       -15.45    -17.74   -2.29  [18O]2
+  [18O]2(g)       -16.36    -18.65   -2.29  [18O]2
   C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
   Ca[13C][18O]3(s) -10.03     -1.87    8.16  Ca[13C][18O]3
   Ca[13C]O2[18O](s)  -4.17      3.53    7.71  Ca[13C]O2[18O]
@@ -30570,14 +30531,14 @@ O(0)          9.169e-13
   CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
   CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
   Calcite          -0.01     -8.49   -8.48  CaCO3
-  CH4(g)         -123.23   -126.09   -2.86  CH4
+  CH4(g)         -121.42   -124.28   -2.86  CH4
   CO2(g)           -1.53     -3.00   -1.47  CO2
   CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-  H2(g)           -36.87    -40.02   -3.15  H2
+  H2(g)           -36.42    -39.57   -3.15  H2
   H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
   H2O(g)           -1.51     -0.00    1.51  H2O
-  O2(g)            -9.45    -12.34   -2.89  O2
-  O[18O](g)       -12.15    -15.04   -2.89  O[18O]
+  O2(g)           -10.35    -13.25   -2.89  O2
+  O[18O](g)       -13.05    -15.95   -2.89  O[18O]
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -30651,7 +30612,7 @@ Calcite                                     2.56e-03
      R(18O) CO2(aq)      	 2.07915e-03	         36.877  permil    
      R(18O) HCO3-        	 1.99518e-03	        -4.9963  permil    
      R(13C) HCO3-        	 1.10847e-02	        -8.5432  permil    
-     R(14C) HCO3-        	 4.85305e-13	         41.271  pmc       
+     R(14C) HCO3-        	 4.85304e-13	         41.271  pmc       
      R(18O) CO3-2        	 1.99518e-03	        -4.9963  permil    
      R(13C) CO3-2        	 1.10688e-02	         -9.966  permil    
      R(14C) CO3-2        	 4.83913e-13	         41.153  pmc       
@@ -30667,12 +30628,12 @@ Calcite                                     2.56e-03
 
 Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
 Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
-Alpha 18O O2(aq)/H2O(l)                           1   -2.2539e-09             0
+Alpha 18O O2(aq)/H2O(l)                           1   -2.2545e-09             0
 Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1   -3.8858e-12             0
+Alpha 18O HCO3-/H2O(l)                            1   -8.8818e-13             0
 Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
 Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1   -1.6535e-09             0
+Alpha 18O CO3-2/H2O(l)                            1   -1.5706e-09             0
 Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
 Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
 Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
@@ -30692,14 +30653,14 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.989      Charge balance
-                                       pe  =  11.451      Adjusted to redox equilibrium
+                                       pe  =  11.242      Adjusted to redox equilibrium
                         Activity of water  =   0.998
                  Ionic strength (mol/kgw)  =   7.138e-03
                        Mass of water (kg)  =   9.971e-01
                  Total alkalinity (eq/kg)  =   4.902e-03
                        Total CO2 (mol/kg)  =   5.840e-03
-                         Temperature (�C)  =  25.00
-                  Electrical balance (eq)  =   3.536e-13
+                         Temperature (°C)  =  25.00
+                  Electrical balance (eq)  =   1.823e-13
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
                                Iterations  =   3
                                   Total H  = 1.110126e+02
@@ -30708,20 +30669,20 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm�/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
    H3O+            1.111e-07   1.027e-07    -6.954    -6.989    -0.034      0.00
    OH-             1.063e-07   9.713e-08    -6.973    -7.013    -0.039     (0)  
    H2O             5.556e+01   9.980e-01     1.745    -0.001     0.000     18.07
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -126.116  -126.116     0.001     (0)  
+   CH4             0.000e+00   0.000e+00  -124.447  -124.446     0.001     (0)  
 C(4)          5.840e-03
    HCO3-           4.704e-03   4.303e-03    -2.328    -2.366    -0.039     (0)  
    CO2             9.959e-04   9.975e-04    -3.002    -3.001     0.001     (0)  
    CaHCO3+         9.933e-05   9.112e-05    -4.003    -4.040    -0.037     (0)  
    HCO2[18O]-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
-   HC[18O]O2-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    HCO[18O]O-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
+   HC[18O]O2-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    CaCO3           5.461e-06   5.470e-06    -5.263    -5.262     0.001     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CO3-2           2.801e-06   1.963e-06    -5.553    -5.707    -0.155     (0)  
@@ -30729,9 +30690,9 @@ C(4)          5.840e-03
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaCO2[18O]      3.269e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-   HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HCO[18O]2-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HC[18O]2O-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
+   HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    CO2[18O]-2      1.677e-08   1.175e-08    -7.776    -7.930    -0.155     (0)  
 Ca            2.451e-03
    Ca+2            2.345e-03   1.659e-03    -2.630    -2.780    -0.150     (0)  
@@ -30739,81 +30700,81 @@ Ca            2.451e-03
    CaCO3           5.461e-06   5.470e-06    -5.263    -5.262     0.001     (0)  
    CaH[13C]O3+     1.101e-06   1.010e-06    -5.958    -5.996    -0.037     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    Ca[13C]O3       6.045e-08   6.055e-08    -7.219    -7.218     0.001     (0)  
    CaCO2[18O]      3.269e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-H(0)          0.000e+00
-   H2              0.000e+00   0.000e+00   -40.027   -40.027     0.001     (0)  
-O(0)          9.409e-13
-   O2              4.686e-13   4.694e-13   -12.329   -12.328     0.001     (0)  
-   O[18O]          1.870e-15   1.873e-15   -14.728   -14.727     0.001     (0)  
+H(0)          4.909e-40
+   H2              2.454e-40   2.459e-40   -39.610   -39.609     0.001     (0)  
+O(0)          1.377e-13
+   O2              6.858e-14   6.869e-14   -13.164   -13.163     0.001     (0)  
+   O[18O]          2.736e-16   2.741e-16   -15.563   -15.562     0.001     (0)  
 [13C](-4)     0.000e+00
-   [13C]H4         0.000e+00   0.000e+00  -128.075  -128.075     0.001     (0)  
+   [13C]H4         0.000e+00   0.000e+00  -126.406  -126.405     0.001     (0)  
 [13C](4)      6.464e-05
    H[13C]O3-       5.214e-05   4.770e-05    -4.283    -4.321    -0.039     (0)  
    [13C]O2         1.094e-05   1.096e-05    -4.961    -4.960     0.001     (0)  
    CaH[13C]O3+     1.101e-06   1.010e-06    -5.958    -5.996    -0.037     (0)  
    H[13C]O2[18O]-   1.040e-07   9.517e-08    -6.983    -7.021    -0.039     (0)  
-   H[13C][18O]O2-   1.040e-07   9.517e-08    -6.983    -7.021    -0.039     (0)  
    H[13C]O[18O]O-   1.040e-07   9.517e-08    -6.983    -7.021    -0.039     (0)  
+   H[13C][18O]O2-   1.040e-07   9.517e-08    -6.983    -7.021    -0.039     (0)  
    Ca[13C]O3       6.045e-08   6.055e-08    -7.219    -7.218     0.001     (0)  
    [13C]O[18O]     4.551e-08   4.558e-08    -7.342    -7.341     0.001     (0)  
    [13C]O3-2       3.101e-08   2.172e-08    -7.509    -7.663    -0.155     (0)  
+   CaH[13C]O2[18O]+   2.197e-09   2.015e-09    -8.658    -8.696    -0.037     (0)  
    CaH[13C]O[18O]O+   2.197e-09   2.015e-09    -8.658    -8.696    -0.037     (0)  
    CaH[13C][18O]O2+   2.197e-09   2.015e-09    -8.658    -8.696    -0.037     (0)  
-   CaH[13C]O2[18O]+   2.197e-09   2.015e-09    -8.658    -8.696    -0.037     (0)  
    Ca[13C]O2[18O]   3.618e-10   3.624e-10    -9.442    -9.441     0.001     (0)  
-   H[13C][18O]O[18O]-   2.076e-10   1.899e-10    -9.683    -9.721    -0.039     (0)  
-   H[13C][18O]2O-   2.076e-10   1.899e-10    -9.683    -9.721    -0.039     (0)  
    H[13C]O[18O]2-   2.076e-10   1.899e-10    -9.683    -9.721    -0.039     (0)  
+   H[13C][18O]2O-   2.076e-10   1.899e-10    -9.683    -9.721    -0.039     (0)  
+   H[13C][18O]O[18O]-   2.076e-10   1.899e-10    -9.683    -9.721    -0.039     (0)  
    [13C]O2[18O]-2   1.856e-10   1.300e-10    -9.731    -9.886    -0.155     (0)  
 [14C](-4)     0.000e+00
-   [14C]H4         0.000e+00   0.000e+00  -138.438  -138.437     0.001     (0)  
+   [14C]H4         0.000e+00   0.000e+00  -136.769  -136.768     0.001     (0)  
 [14C](4)      2.826e-15
    H[14C]O3-       2.283e-15   2.088e-15   -14.642   -14.680    -0.039     (0)  
    [14C]O2         4.750e-16   4.758e-16   -15.323   -15.323     0.001     (0)  
    CaH[14C]O3+     4.821e-17   4.422e-17   -16.317   -16.354    -0.037     (0)  
-   H[14C][18O]O2-   4.555e-18   4.167e-18   -17.342   -17.380    -0.039     (0)  
-   H[14C]O[18O]O-   4.555e-18   4.167e-18   -17.342   -17.380    -0.039     (0)  
    H[14C]O2[18O]-   4.555e-18   4.167e-18   -17.342   -17.380    -0.039     (0)  
+   H[14C]O[18O]O-   4.555e-18   4.167e-18   -17.342   -17.380    -0.039     (0)  
+   H[14C][18O]O2-   4.555e-18   4.167e-18   -17.342   -17.380    -0.039     (0)  
    Ca[14C]O3       2.643e-18   2.647e-18   -17.578   -17.577     0.001     (0)  
    [14C]O[18O]     1.975e-18   1.978e-18   -17.704   -17.704     0.001     (0)  
    [14C]O3-2       1.356e-18   9.497e-19   -17.868   -18.022    -0.155     (0)  
    CaH[14C]O2[18O]+   9.618e-20   8.823e-20   -19.017   -19.054    -0.037     (0)  
-   CaH[14C][18O]O2+   9.618e-20   8.823e-20   -19.017   -19.054    -0.037     (0)  
    CaH[14C]O[18O]O+   9.618e-20   8.823e-20   -19.017   -19.054    -0.037     (0)  
+   CaH[14C][18O]O2+   9.618e-20   8.823e-20   -19.017   -19.054    -0.037     (0)  
    Ca[14C]O2[18O]   1.582e-20   1.584e-20   -19.801   -19.800     0.001     (0)  
-   H[14C][18O]O[18O]-   9.087e-21   8.314e-21   -20.042   -20.080    -0.039     (0)  
    H[14C]O[18O]2-   9.087e-21   8.314e-21   -20.042   -20.080    -0.039     (0)  
    H[14C][18O]2O-   9.087e-21   8.314e-21   -20.042   -20.080    -0.039     (0)  
+   H[14C][18O]O[18O]-   9.087e-21   8.314e-21   -20.042   -20.080    -0.039     (0)  
    [14C]O2[18O]-2   8.114e-21   5.684e-21   -20.091   -20.245    -0.155     (0)  
 [18O](-2)     1.109e-01
    H2[18O]         1.108e-01   1.991e-03    -0.955    -2.701    -1.746     (0)  
    HCO2[18O]-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
-   HC[18O]O2-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    HCO[18O]O-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
+   HC[18O]O2-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-[18O](0)      1.874e-15
-   O[18O]          1.870e-15   1.873e-15   -14.728   -14.727     0.001     (0)  
-   [18O]2          1.865e-18   1.868e-18   -17.729   -17.729     0.001     (0)  
+[18O](0)      2.742e-16
+   O[18O]          2.736e-16   2.741e-16   -15.563   -15.562     0.001     (0)  
+   [18O]2          2.730e-19   2.734e-19   -18.564   -18.563     0.001     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
   [13C][18O]2(g)   -8.86    -10.36   -1.50  [13C][18O]2
-  [13C]H4(g)     -125.21   -128.07   -2.86  [13C]H4
+  [13C]H4(g)     -123.55   -126.41   -2.86  [13C]H4
   [13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
   [13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
   [14C][18O]2(g)  -19.22    -20.72   -1.50  [14C][18O]2
-  [14C]H4(g)     -135.58   -138.44   -2.86  [14C]H4
+  [14C]H4(g)     -133.91   -136.77   -2.86  [14C]H4
   [14C]O2(g)      -13.85    -15.32   -1.47  [14C]O2
   [14C]O[18O](g)  -16.24    -18.02   -1.79  [14C]O[18O]
-  [18O]2(g)       -15.44    -17.73   -2.29  [18O]2
+  [18O]2(g)       -16.27    -18.56   -2.29  [18O]2
   C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
   Ca[13C][18O]3(s) -10.02     -1.87    8.16  Ca[13C][18O]3
   Ca[13C]O2[18O](s)  -4.17      3.53    7.71  Ca[13C]O2[18O]
@@ -30827,14 +30788,14 @@ O(0)          9.409e-13
   CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
   CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
   Calcite          -0.01     -8.49   -8.48  CaCO3
-  CH4(g)         -123.26   -126.12   -2.86  CH4
+  CH4(g)         -121.59   -124.45   -2.86  CH4
   CO2(g)           -1.53     -3.00   -1.47  CO2
   CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-  H2(g)           -36.88    -40.03   -3.15  H2
+  H2(g)           -36.46    -39.61   -3.15  H2
   H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
   H2O(g)           -1.51     -0.00    1.51  H2O
-  O2(g)            -9.44    -12.33   -2.89  O2
-  O[18O](g)       -12.14    -15.03   -2.89  O[18O]
+  O2(g)           -10.27    -13.16   -2.89  O2
+  O[18O](g)       -12.97    -15.86   -2.89  O[18O]
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -30924,12 +30885,12 @@ Calcite                                     3.06e-03
 
 Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
 Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
-Alpha 18O O2(aq)/H2O(l)                           1   -2.2745e-09             0
+Alpha 18O O2(aq)/H2O(l)                           1   -2.2752e-09             0
 Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1             0             0
+Alpha 18O HCO3-/H2O(l)                            1   -4.5519e-12             0
 Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
 Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1    -1.618e-09             0
+Alpha 18O CO3-2/H2O(l)                            1   -1.6707e-09             0
 Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
 Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
 Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
@@ -30949,14 +30910,14 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.989      Charge balance
-                                       pe  =  11.449      Adjusted to redox equilibrium
+                                       pe  =  11.233      Adjusted to redox equilibrium
                         Activity of water  =   0.998
                  Ionic strength (mol/kgw)  =   7.138e-03
                        Mass of water (kg)  =   9.971e-01
                  Total alkalinity (eq/kg)  =   4.902e-03
                        Total CO2 (mol/kg)  =   5.840e-03
-                         Temperature (�C)  =  25.00
-                  Electrical balance (eq)  =   3.536e-13
+                         Temperature (°C)  =  25.00
+                  Electrical balance (eq)  =   1.823e-13
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
                                Iterations  =   3
                                   Total H  = 1.110126e+02
@@ -30965,30 +30926,30 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm�/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
    H3O+            1.111e-07   1.027e-07    -6.954    -6.989    -0.034      0.00
    OH-             1.063e-07   9.713e-08    -6.973    -7.013    -0.039     (0)  
    H2O             5.556e+01   9.980e-01     1.745    -0.001     0.000     18.07
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -126.107  -126.106     0.001     (0)  
+   CH4             0.000e+00   0.000e+00  -124.379  -124.378     0.001     (0)  
 C(4)          5.840e-03
    HCO3-           4.704e-03   4.303e-03    -2.328    -2.366    -0.039     (0)  
    CO2             9.959e-04   9.975e-04    -3.002    -3.001     0.001     (0)  
    CaHCO3+         9.933e-05   9.112e-05    -4.003    -4.040    -0.037     (0)  
-   HC[18O]O2-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    HCO2[18O]-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
+   HCO[18O]O-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
+   HC[18O]O2-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    CaCO3           5.461e-06   5.470e-06    -5.263    -5.262     0.001     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CO3-2           2.801e-06   1.963e-06    -5.553    -5.707    -0.155     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaCO2[18O]      3.269e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-   HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HCO[18O]2-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HC[18O]2O-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
+   HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    CO2[18O]-2      1.677e-08   1.175e-08    -7.776    -7.930    -0.155     (0)  
 Ca            2.451e-03
    Ca+2            2.345e-03   1.659e-03    -2.630    -2.780    -0.150     (0)  
@@ -30996,50 +30957,50 @@ Ca            2.451e-03
    CaCO3           5.461e-06   5.470e-06    -5.263    -5.262     0.001     (0)  
    CaH[13C]O3+     1.102e-06   1.011e-06    -5.958    -5.995    -0.037     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    Ca[13C]O3       6.048e-08   6.058e-08    -7.218    -7.218     0.001     (0)  
    CaCO2[18O]      3.269e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-H(0)          0.000e+00
-   H2              0.000e+00   0.000e+00   -40.025   -40.024     0.001     (0)  
-O(0)          9.304e-13
-   O2              4.633e-13   4.641e-13   -12.334   -12.333     0.001     (0)  
-   O[18O]          1.849e-15   1.852e-15   -14.733   -14.732     0.001     (0)  
+H(0)          5.105e-40
+   H2              2.553e-40   2.557e-40   -39.593   -39.592     0.001     (0)  
+O(0)          1.273e-13
+   O2              6.341e-14   6.351e-14   -13.198   -13.197     0.001     (0)  
+   O[18O]          2.530e-16   2.534e-16   -15.597   -15.596     0.001     (0)  
 [13C](-4)     0.000e+00
-   [13C]H4         0.000e+00   0.000e+00  -128.065  -128.065     0.001     (0)  
+   [13C]H4         0.000e+00   0.000e+00  -126.338  -126.337     0.001     (0)  
 [13C](4)      6.467e-05
    H[13C]O3-       5.217e-05   4.773e-05    -4.283    -4.321    -0.039     (0)  
    [13C]O2         1.095e-05   1.097e-05    -4.961    -4.960     0.001     (0)  
    CaH[13C]O3+     1.102e-06   1.011e-06    -5.958    -5.995    -0.037     (0)  
-   H[13C][18O]O2-   1.041e-07   9.522e-08    -6.983    -7.021    -0.039     (0)  
-   H[13C]O[18O]O-   1.041e-07   9.522e-08    -6.983    -7.021    -0.039     (0)  
    H[13C]O2[18O]-   1.041e-07   9.522e-08    -6.983    -7.021    -0.039     (0)  
+   H[13C]O[18O]O-   1.041e-07   9.522e-08    -6.983    -7.021    -0.039     (0)  
+   H[13C][18O]O2-   1.041e-07   9.522e-08    -6.983    -7.021    -0.039     (0)  
    Ca[13C]O3       6.048e-08   6.058e-08    -7.218    -7.218     0.001     (0)  
    [13C]O[18O]     4.553e-08   4.560e-08    -7.342    -7.341     0.001     (0)  
    [13C]O3-2       3.102e-08   2.173e-08    -7.508    -7.663    -0.155     (0)  
-   CaH[13C][18O]O2+   2.198e-09   2.016e-09    -8.658    -8.695    -0.037     (0)  
    CaH[13C]O2[18O]+   2.198e-09   2.016e-09    -8.658    -8.695    -0.037     (0)  
    CaH[13C]O[18O]O+   2.198e-09   2.016e-09    -8.658    -8.695    -0.037     (0)  
+   CaH[13C][18O]O2+   2.198e-09   2.016e-09    -8.658    -8.695    -0.037     (0)  
    Ca[13C]O2[18O]   3.620e-10   3.626e-10    -9.441    -9.441     0.001     (0)  
-   H[13C][18O]O[18O]-   2.077e-10   1.900e-10    -9.683    -9.721    -0.039     (0)  
-   H[13C][18O]2O-   2.077e-10   1.900e-10    -9.683    -9.721    -0.039     (0)  
    H[13C]O[18O]2-   2.077e-10   1.900e-10    -9.683    -9.721    -0.039     (0)  
+   H[13C][18O]2O-   2.077e-10   1.900e-10    -9.683    -9.721    -0.039     (0)  
+   H[13C][18O]O[18O]-   2.077e-10   1.900e-10    -9.683    -9.721    -0.039     (0)  
    [13C]O2[18O]-2   1.857e-10   1.301e-10    -9.731    -9.886    -0.155     (0)  
 [14C](-4)     0.000e+00
-   [14C]H4         0.000e+00   0.000e+00  -138.453  -138.452     0.001     (0)  
+   [14C]H4         0.000e+00   0.000e+00  -136.726  -136.725     0.001     (0)  
 [14C](4)      2.667e-15
    H[14C]O3-       2.155e-15   1.971e-15   -14.667   -14.705    -0.039     (0)  
    [14C]O2         4.483e-16   4.491e-16   -15.348   -15.348     0.001     (0)  
    CaH[14C]O3+     4.550e-17   4.174e-17   -16.342   -16.379    -0.037     (0)  
-   H[14C][18O]O2-   4.299e-18   3.933e-18   -17.367   -17.405    -0.039     (0)  
-   H[14C]O[18O]O-   4.299e-18   3.933e-18   -17.367   -17.405    -0.039     (0)  
    H[14C]O2[18O]-   4.299e-18   3.933e-18   -17.367   -17.405    -0.039     (0)  
+   H[14C]O[18O]O-   4.299e-18   3.933e-18   -17.367   -17.405    -0.039     (0)  
+   H[14C][18O]O2-   4.299e-18   3.933e-18   -17.367   -17.405    -0.039     (0)  
    Ca[14C]O3       2.494e-18   2.498e-18   -17.603   -17.602     0.001     (0)  
    [14C]O[18O]     1.864e-18   1.867e-18   -17.729   -17.729     0.001     (0)  
    [14C]O3-2       1.280e-18   8.964e-19   -17.893   -18.048    -0.155     (0)  
    CaH[14C]O2[18O]+   9.078e-20   8.327e-20   -19.042   -19.079    -0.037     (0)  
-   CaH[14C][18O]O2+   9.078e-20   8.327e-20   -19.042   -19.079    -0.037     (0)  
    CaH[14C]O[18O]O+   9.078e-20   8.327e-20   -19.042   -19.079    -0.037     (0)  
+   CaH[14C][18O]O2+   9.078e-20   8.327e-20   -19.042   -19.079    -0.037     (0)  
    Ca[14C]O2[18O]   1.493e-20   1.495e-20   -19.826   -19.825     0.001     (0)  
    H[14C]O[18O]2-   8.577e-21   7.847e-21   -20.067   -20.105    -0.039     (0)  
    H[14C][18O]2O-   8.577e-21   7.847e-21   -20.067   -20.105    -0.039     (0)  
@@ -31048,29 +31009,29 @@ O(0)          9.304e-13
 [18O](-2)     1.109e-01
    H2[18O]         1.108e-01   1.991e-03    -0.955    -2.701    -1.746     (0)  
    HCO2[18O]-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
-   HC[18O]O2-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    HCO[18O]O-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
+   HC[18O]O2-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-[18O](0)      1.853e-15
-   O[18O]          1.849e-15   1.852e-15   -14.733   -14.732     0.001     (0)  
-   [18O]2          1.844e-18   1.847e-18   -17.734   -17.733     0.001     (0)  
+   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+[18O](0)      2.535e-16
+   O[18O]          2.530e-16   2.534e-16   -15.597   -15.596     0.001     (0)  
+   [18O]2          2.524e-19   2.528e-19   -18.598   -18.597     0.001     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
   [13C][18O]2(g)   -8.86    -10.36   -1.50  [13C][18O]2
-  [13C]H4(g)     -125.20   -128.06   -2.86  [13C]H4
+  [13C]H4(g)     -123.48   -126.34   -2.86  [13C]H4
   [13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
   [13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
   [14C][18O]2(g)  -19.24    -20.75   -1.50  [14C][18O]2
-  [14C]H4(g)     -135.59   -138.45   -2.86  [14C]H4
+  [14C]H4(g)     -133.86   -136.72   -2.86  [14C]H4
   [14C]O2(g)      -13.88    -15.35   -1.47  [14C]O2
   [14C]O[18O](g)  -16.26    -18.05   -1.79  [14C]O[18O]
-  [18O]2(g)       -15.44    -17.73   -2.29  [18O]2
+  [18O]2(g)       -16.31    -18.60   -2.29  [18O]2
   C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
   Ca[13C][18O]3(s) -10.02     -1.87    8.16  Ca[13C][18O]3
   Ca[13C]O2[18O](s)  -4.17      3.53    7.71  Ca[13C]O2[18O]
@@ -31084,14 +31045,14 @@ O(0)          9.304e-13
   CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
   CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
   Calcite          -0.01     -8.49   -8.48  CaCO3
-  CH4(g)         -123.25   -126.11   -2.86  CH4
+  CH4(g)         -121.52   -124.38   -2.86  CH4
   CO2(g)           -1.53     -3.00   -1.47  CO2
   CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-  H2(g)           -36.87    -40.02   -3.15  H2
+  H2(g)           -36.44    -39.59   -3.15  H2
   H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
   H2O(g)           -1.51     -0.00    1.51  H2O
-  O2(g)            -9.44    -12.33   -2.89  O2
-  O[18O](g)       -12.14    -15.03   -2.89  O[18O]
+  O2(g)           -10.30    -13.20   -2.89  O2
+  O[18O](g)       -13.00    -15.90   -2.89  O[18O]
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -31161,14 +31122,14 @@ Calcite                                     3.56e-03
      R(18O) H3O+         	 2.04132e-03	         18.012  permil    
      R(18O) O2(aq)       	 1.99518e-03	        -4.9961  permil    
      R(13C) CO2(aq)      	 1.09992e-02	        -16.186  permil    
-     R(14C) CO2(aq)      	 4.26251e-13	         36.249  pmc       
+     R(14C) CO2(aq)      	 4.26250e-13	         36.249  pmc       
      R(18O) CO2(aq)      	 2.07915e-03	         36.878  permil    
      R(18O) HCO3-        	 1.99518e-03	        -4.9961  permil    
      R(13C) HCO3-        	 1.10949e-02	         -7.627  permil    
      R(14C) HCO3-        	 4.33699e-13	         36.883  pmc       
      R(18O) CO3-2        	 1.99518e-03	        -4.9961  permil    
      R(13C) CO3-2        	 1.10790e-02	        -9.0512  permil    
-     R(14C) CO3-2        	 4.32456e-13	         36.777  pmc       
+     R(14C) CO3-2        	 4.32455e-13	         36.777  pmc       
      R(18O) Calcite      	 2.05262e-03	          23.65  permil    
      R(13C) Calcite      	 1.11169e-02	        -5.6615  permil    
      R(14C) Calcite      	 4.35419e-13	         37.029  pmc       
@@ -31181,12 +31142,12 @@ Calcite                                     3.56e-03
 
 Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
 Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
-Alpha 18O O2(aq)/H2O(l)                           1   -2.2797e-09             0
+Alpha 18O O2(aq)/H2O(l)                           1   -2.2464e-09             0
 Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1   -1.5543e-12             0
+Alpha 18O HCO3-/H2O(l)                            1   -4.5519e-12             0
 Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
 Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1   -1.7613e-09             0
+Alpha 18O CO3-2/H2O(l)                            1    -1.745e-09             0
 Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
 Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
 Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
@@ -31206,14 +31167,14 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.989      Charge balance
-                                       pe  =  11.447      Adjusted to redox equilibrium
+                                       pe  =  11.219      Adjusted to redox equilibrium
                         Activity of water  =   0.998
                  Ionic strength (mol/kgw)  =   7.138e-03
                        Mass of water (kg)  =   9.971e-01
                  Total alkalinity (eq/kg)  =   4.902e-03
                        Total CO2 (mol/kg)  =   5.840e-03
-                         Temperature (�C)  =  25.00
-                  Electrical balance (eq)  =   3.536e-13
+                         Temperature (°C)  =  25.00
+                  Electrical balance (eq)  =   1.824e-13
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
                                Iterations  =   3
                                   Total H  = 1.110126e+02
@@ -31222,19 +31183,19 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm�/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
    H3O+            1.111e-07   1.027e-07    -6.954    -6.989    -0.034      0.00
    OH-             1.063e-07   9.713e-08    -6.973    -7.013    -0.039     (0)  
    H2O             5.556e+01   9.980e-01     1.745    -0.001     0.000     18.07
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -126.085  -126.084     0.001     (0)  
+   CH4             0.000e+00   0.000e+00  -124.263  -124.262     0.001     (0)  
 C(4)          5.840e-03
    HCO3-           4.704e-03   4.303e-03    -2.328    -2.366    -0.039     (0)  
    CO2             9.959e-04   9.975e-04    -3.002    -3.001     0.001     (0)  
    CaHCO3+         9.933e-05   9.112e-05    -4.003    -4.040    -0.037     (0)  
-   HCO[18O]O-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    HCO2[18O]-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
+   HCO[18O]O-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    HC[18O]O2-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    CaCO3           5.461e-06   5.470e-06    -5.263    -5.262     0.001     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
@@ -31243,9 +31204,9 @@ C(4)          5.840e-03
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaCO2[18O]      3.269e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-   HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HCO[18O]2-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HC[18O]2O-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
+   HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    CO2[18O]-2      1.677e-08   1.175e-08    -7.776    -7.930    -0.155     (0)  
 Ca            2.451e-03
    Ca+2            2.345e-03   1.659e-03    -2.630    -2.780    -0.150     (0)  
@@ -31253,23 +31214,23 @@ Ca            2.451e-03
    CaCO3           5.461e-06   5.470e-06    -5.263    -5.262     0.001     (0)  
    CaH[13C]O3+     1.102e-06   1.011e-06    -5.958    -5.995    -0.037     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    Ca[13C]O3       6.050e-08   6.060e-08    -7.218    -7.218     0.001     (0)  
    CaCO2[18O]      3.269e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-H(0)          0.000e+00
-   H2              0.000e+00   0.000e+00   -40.019   -40.019     0.001     (0)  
-O(0)          9.074e-13
-   O2              4.519e-13   4.526e-13   -12.345   -12.344     0.001     (0)  
-   O[18O]          1.803e-15   1.806e-15   -14.744   -14.743     0.001     (0)  
+H(0)          5.459e-40
+   H2              2.730e-40   2.734e-40   -39.564   -39.563     0.001     (0)  
+O(0)          1.113e-13
+   O2              5.545e-14   5.554e-14   -13.256   -13.255     0.001     (0)  
+   O[18O]          2.213e-16   2.216e-16   -15.655   -15.654     0.001     (0)  
 [13C](-4)     0.000e+00
-   [13C]H4         0.000e+00   0.000e+00  -128.043  -128.043     0.001     (0)  
+   [13C]H4         0.000e+00   0.000e+00  -126.221  -126.220     0.001     (0)  
 [13C](4)      6.470e-05
    H[13C]O3-       5.219e-05   4.775e-05    -4.282    -4.321    -0.039     (0)  
    [13C]O2         1.095e-05   1.097e-05    -4.960    -4.960     0.001     (0)  
    CaH[13C]O3+     1.102e-06   1.011e-06    -5.958    -5.995    -0.037     (0)  
-   H[13C]O[18O]O-   1.041e-07   9.526e-08    -6.982    -7.021    -0.039     (0)  
    H[13C]O2[18O]-   1.041e-07   9.526e-08    -6.982    -7.021    -0.039     (0)  
+   H[13C]O[18O]O-   1.041e-07   9.526e-08    -6.982    -7.021    -0.039     (0)  
    H[13C][18O]O2-   1.041e-07   9.526e-08    -6.982    -7.021    -0.039     (0)  
    Ca[13C]O3       6.050e-08   6.060e-08    -7.218    -7.218     0.001     (0)  
    [13C]O[18O]     4.555e-08   4.562e-08    -7.342    -7.341     0.001     (0)  
@@ -31278,56 +31239,56 @@ O(0)          9.074e-13
    CaH[13C]O[18O]O+   2.199e-09   2.017e-09    -8.658    -8.695    -0.037     (0)  
    CaH[13C][18O]O2+   2.199e-09   2.017e-09    -8.658    -8.695    -0.037     (0)  
    Ca[13C]O2[18O]   3.621e-10   3.627e-10    -9.441    -9.440     0.001     (0)  
-   H[13C][18O]O[18O]-   2.077e-10   1.901e-10    -9.682    -9.721    -0.039     (0)  
-   H[13C][18O]2O-   2.077e-10   1.901e-10    -9.682    -9.721    -0.039     (0)  
    H[13C]O[18O]2-   2.077e-10   1.901e-10    -9.682    -9.721    -0.039     (0)  
+   H[13C][18O]2O-   2.077e-10   1.901e-10    -9.682    -9.721    -0.039     (0)  
+   H[13C][18O]O[18O]-   2.077e-10   1.901e-10    -9.682    -9.721    -0.039     (0)  
    [13C]O2[18O]-2   1.858e-10   1.301e-10    -9.731    -9.886    -0.155     (0)  
 [14C](-4)     0.000e+00
-   [14C]H4         0.000e+00   0.000e+00  -138.455  -138.454     0.001     (0)  
+   [14C]H4         0.000e+00   0.000e+00  -136.633  -136.632     0.001     (0)  
 [14C](4)      2.525e-15
    H[14C]O3-       2.040e-15   1.866e-15   -14.690   -14.729    -0.039     (0)  
    [14C]O2         4.245e-16   4.252e-16   -15.372   -15.371     0.001     (0)  
    CaH[14C]O3+     4.308e-17   3.952e-17   -16.366   -16.403    -0.037     (0)  
-   H[14C][18O]O2-   4.070e-18   3.724e-18   -17.390   -17.429    -0.039     (0)  
-   H[14C]O[18O]O-   4.070e-18   3.724e-18   -17.390   -17.429    -0.039     (0)  
    H[14C]O2[18O]-   4.070e-18   3.724e-18   -17.390   -17.429    -0.039     (0)  
+   H[14C]O[18O]O-   4.070e-18   3.724e-18   -17.390   -17.429    -0.039     (0)  
+   H[14C][18O]O2-   4.070e-18   3.724e-18   -17.390   -17.429    -0.039     (0)  
    Ca[14C]O3       2.362e-18   2.365e-18   -17.627   -17.626     0.001     (0)  
    [14C]O[18O]     1.765e-18   1.768e-18   -17.753   -17.753     0.001     (0)  
    [14C]O3-2       1.211e-18   8.487e-19   -17.917   -18.071    -0.155     (0)  
    CaH[14C]O2[18O]+   8.595e-20   7.885e-20   -19.066   -19.103    -0.037     (0)  
-   CaH[14C][18O]O2+   8.595e-20   7.885e-20   -19.066   -19.103    -0.037     (0)  
    CaH[14C]O[18O]O+   8.595e-20   7.885e-20   -19.066   -19.103    -0.037     (0)  
+   CaH[14C][18O]O2+   8.595e-20   7.885e-20   -19.066   -19.103    -0.037     (0)  
    Ca[14C]O2[18O]   1.414e-20   1.416e-20   -19.850   -19.849     0.001     (0)  
+   H[14C]O[18O]2-   8.121e-21   7.430e-21   -20.090   -20.129    -0.039     (0)  
    H[14C][18O]2O-   8.121e-21   7.430e-21   -20.090   -20.129    -0.039     (0)  
    H[14C][18O]O[18O]-   8.121e-21   7.430e-21   -20.090   -20.129    -0.039     (0)  
-   H[14C]O[18O]2-   8.121e-21   7.430e-21   -20.090   -20.129    -0.039     (0)  
    [14C]O2[18O]-2   7.251e-21   5.080e-21   -20.140   -20.294    -0.155     (0)  
 [18O](-2)     1.109e-01
    H2[18O]         1.108e-01   1.991e-03    -0.955    -2.701    -1.746     (0)  
    HCO2[18O]-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
-   HC[18O]O2-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    HCO[18O]O-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
+   HC[18O]O2-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-[18O](0)      1.807e-15
-   O[18O]          1.803e-15   1.806e-15   -14.744   -14.743     0.001     (0)  
-   [18O]2          1.799e-18   1.802e-18   -17.745   -17.744     0.001     (0)  
+[18O](0)      2.217e-16
+   O[18O]          2.213e-16   2.216e-16   -15.655   -15.654     0.001     (0)  
+   [18O]2          2.207e-19   2.211e-19   -18.656   -18.655     0.001     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
   [13C][18O]2(g)   -8.86    -10.36   -1.50  [13C][18O]2
-  [13C]H4(g)     -125.18   -128.04   -2.86  [13C]H4
+  [13C]H4(g)     -123.36   -126.22   -2.86  [13C]H4
   [13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
   [13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
   [14C][18O]2(g)  -19.27    -20.77   -1.50  [14C][18O]2
-  [14C]H4(g)     -135.59   -138.45   -2.86  [14C]H4
+  [14C]H4(g)     -133.77   -136.63   -2.86  [14C]H4
   [14C]O2(g)      -13.90    -15.37   -1.47  [14C]O2
   [14C]O[18O](g)  -16.28    -18.07   -1.79  [14C]O[18O]
-  [18O]2(g)       -15.45    -17.74   -2.29  [18O]2
+  [18O]2(g)       -16.37    -18.66   -2.29  [18O]2
   C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
   Ca[13C][18O]3(s) -10.02     -1.87    8.16  Ca[13C][18O]3
   Ca[13C]O2[18O](s)  -4.17      3.53    7.71  Ca[13C]O2[18O]
@@ -31341,14 +31302,14 @@ O(0)          9.074e-13
   CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
   CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
   Calcite          -0.01     -8.49   -8.48  CaCO3
-  CH4(g)         -123.22   -126.08   -2.86  CH4
+  CH4(g)         -121.40   -124.26   -2.86  CH4
   CO2(g)           -1.53     -3.00   -1.47  CO2
   CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-  H2(g)           -36.87    -40.02   -3.15  H2
+  H2(g)           -36.41    -39.56   -3.15  H2
   H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
   H2O(g)           -1.51     -0.00    1.51  H2O
-  O2(g)            -9.45    -12.34   -2.89  O2
-  O[18O](g)       -12.15    -15.04   -2.89  O[18O]
+  O2(g)           -10.36    -13.26   -2.89  O2
+  O[18O](g)       -13.06    -15.96   -2.89  O[18O]
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -31438,12 +31399,12 @@ Calcite                                     4.06e-03
 
 Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
 Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
-Alpha 18O O2(aq)/H2O(l)                           1   -2.2677e-09             0
+Alpha 18O O2(aq)/H2O(l)                           1   -2.2669e-09             0
 Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1   -1.5543e-12             0
+Alpha 18O HCO3-/H2O(l)                            1   -8.8818e-13             0
 Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
 Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1   -1.6089e-09             0
+Alpha 18O CO3-2/H2O(l)                            1   -1.5905e-09             0
 Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
 Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
 Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
@@ -31463,14 +31424,14 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.989      Charge balance
-                                       pe  =  11.447      Adjusted to redox equilibrium
+                                       pe  =  11.231      Adjusted to redox equilibrium
                         Activity of water  =   0.998
                  Ionic strength (mol/kgw)  =   7.138e-03
                        Mass of water (kg)  =   9.971e-01
                  Total alkalinity (eq/kg)  =   4.902e-03
                        Total CO2 (mol/kg)  =   5.840e-03
-                         Temperature (�C)  =  25.00
-                  Electrical balance (eq)  =   3.536e-13
+                         Temperature (°C)  =  25.00
+                  Electrical balance (eq)  =   1.824e-13
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
                                Iterations  =   3
                                   Total H  = 1.110126e+02
@@ -31479,30 +31440,30 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm�/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
    H3O+            1.111e-07   1.027e-07    -6.954    -6.989    -0.034      0.00
    OH-             1.063e-07   9.713e-08    -6.973    -7.013    -0.039     (0)  
    H2O             5.556e+01   9.980e-01     1.745    -0.001     0.000     18.07
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -126.091  -126.090     0.001     (0)  
+   CH4             0.000e+00   0.000e+00  -124.361  -124.361     0.001     (0)  
 C(4)          5.840e-03
    HCO3-           4.704e-03   4.303e-03    -2.328    -2.366    -0.039     (0)  
    CO2             9.959e-04   9.975e-04    -3.002    -3.001     0.001     (0)  
    CaHCO3+         9.933e-05   9.112e-05    -4.003    -4.040    -0.037     (0)  
    HCO2[18O]-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
-   HC[18O]O2-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    HCO[18O]O-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
+   HC[18O]O2-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    CaCO3           5.461e-06   5.470e-06    -5.263    -5.262     0.001     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CO3-2           2.801e-06   1.962e-06    -5.553    -5.707    -0.155     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaCO2[18O]      3.269e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-   HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HCO[18O]2-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HC[18O]2O-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
+   HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    CO2[18O]-2      1.677e-08   1.175e-08    -7.776    -7.930    -0.155     (0)  
 Ca            2.451e-03
    Ca+2            2.345e-03   1.659e-03    -2.630    -2.780    -0.150     (0)  
@@ -31510,81 +31471,81 @@ Ca            2.451e-03
    CaCO3           5.461e-06   5.470e-06    -5.263    -5.262     0.001     (0)  
    CaH[13C]O3+     1.102e-06   1.011e-06    -5.958    -5.995    -0.037     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    Ca[13C]O3       6.053e-08   6.062e-08    -7.218    -7.217     0.001     (0)  
    CaCO2[18O]      3.269e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-H(0)          0.000e+00
-   H2              0.000e+00   0.000e+00   -40.021   -40.020     0.001     (0)  
-O(0)          9.138e-13
-   O2              4.551e-13   4.558e-13   -12.342   -12.341     0.001     (0)  
-   O[18O]          1.816e-15   1.819e-15   -14.741   -14.740     0.001     (0)  
+H(0)          5.157e-40
+   H2              2.579e-40   2.583e-40   -39.589   -39.588     0.001     (0)  
+O(0)          1.248e-13
+   O2              6.213e-14   6.224e-14   -13.207   -13.206     0.001     (0)  
+   O[18O]          2.479e-16   2.483e-16   -15.606   -15.605     0.001     (0)  
 [13C](-4)     0.000e+00
-   [13C]H4         0.000e+00   0.000e+00  -128.049  -128.049     0.001     (0)  
+   [13C]H4         0.000e+00   0.000e+00  -126.320  -126.319     0.001     (0)  
 [13C](4)      6.473e-05
    H[13C]O3-       5.221e-05   4.776e-05    -4.282    -4.321    -0.039     (0)  
    [13C]O2         1.096e-05   1.098e-05    -4.960    -4.960     0.001     (0)  
    CaH[13C]O3+     1.102e-06   1.011e-06    -5.958    -5.995    -0.037     (0)  
    H[13C]O2[18O]-   1.042e-07   9.530e-08    -6.982    -7.021    -0.039     (0)  
-   H[13C][18O]O2-   1.042e-07   9.530e-08    -6.982    -7.021    -0.039     (0)  
    H[13C]O[18O]O-   1.042e-07   9.530e-08    -6.982    -7.021    -0.039     (0)  
+   H[13C][18O]O2-   1.042e-07   9.530e-08    -6.982    -7.021    -0.039     (0)  
    Ca[13C]O3       6.053e-08   6.062e-08    -7.218    -7.217     0.001     (0)  
    [13C]O[18O]     4.557e-08   4.564e-08    -7.341    -7.341     0.001     (0)  
    [13C]O3-2       3.105e-08   2.175e-08    -7.508    -7.663    -0.155     (0)  
+   CaH[13C]O2[18O]+   2.200e-09   2.018e-09    -8.658    -8.695    -0.037     (0)  
    CaH[13C]O[18O]O+   2.200e-09   2.018e-09    -8.658    -8.695    -0.037     (0)  
    CaH[13C][18O]O2+   2.200e-09   2.018e-09    -8.658    -8.695    -0.037     (0)  
-   CaH[13C]O2[18O]+   2.200e-09   2.018e-09    -8.658    -8.695    -0.037     (0)  
    Ca[13C]O2[18O]   3.623e-10   3.629e-10    -9.441    -9.440     0.001     (0)  
-   H[13C][18O]O[18O]-   2.078e-10   1.901e-10    -9.682    -9.721    -0.039     (0)  
-   H[13C][18O]2O-   2.078e-10   1.901e-10    -9.682    -9.721    -0.039     (0)  
    H[13C]O[18O]2-   2.078e-10   1.901e-10    -9.682    -9.721    -0.039     (0)  
+   H[13C][18O]2O-   2.078e-10   1.901e-10    -9.682    -9.721    -0.039     (0)  
+   H[13C][18O]O[18O]-   2.078e-10   1.901e-10    -9.682    -9.721    -0.039     (0)  
    [13C]O2[18O]-2   1.858e-10   1.302e-10    -9.731    -9.885    -0.155     (0)  
 [14C](-4)     0.000e+00
-   [14C]H4         0.000e+00   0.000e+00  -138.484  -138.483     0.001     (0)  
+   [14C]H4         0.000e+00   0.000e+00  -136.754  -136.753     0.001     (0)  
 [14C](4)      2.398e-15
    H[14C]O3-       1.937e-15   1.772e-15   -14.713   -14.752    -0.039     (0)  
    [14C]O2         4.031e-16   4.037e-16   -15.395   -15.394     0.001     (0)  
    CaH[14C]O3+     4.090e-17   3.752e-17   -16.388   -16.426    -0.037     (0)  
-   H[14C][18O]O2-   3.865e-18   3.536e-18   -17.413   -17.452    -0.039     (0)  
-   H[14C]O[18O]O-   3.865e-18   3.536e-18   -17.413   -17.452    -0.039     (0)  
    H[14C]O2[18O]-   3.865e-18   3.536e-18   -17.413   -17.452    -0.039     (0)  
+   H[14C]O[18O]O-   3.865e-18   3.536e-18   -17.413   -17.452    -0.039     (0)  
+   H[14C][18O]O2-   3.865e-18   3.536e-18   -17.413   -17.452    -0.039     (0)  
    Ca[14C]O3       2.242e-18   2.246e-18   -17.649   -17.649     0.001     (0)  
    [14C]O[18O]     1.676e-18   1.679e-18   -17.776   -17.775     0.001     (0)  
    [14C]O3-2       1.150e-18   8.058e-19   -17.939   -18.094    -0.155     (0)  
    CaH[14C]O2[18O]+   8.161e-20   7.486e-20   -19.088   -19.126    -0.037     (0)  
-   CaH[14C][18O]O2+   8.161e-20   7.486e-20   -19.088   -19.126    -0.037     (0)  
    CaH[14C]O[18O]O+   8.161e-20   7.486e-20   -19.088   -19.126    -0.037     (0)  
+   CaH[14C][18O]O2+   8.161e-20   7.486e-20   -19.088   -19.126    -0.037     (0)  
    Ca[14C]O2[18O]   1.342e-20   1.344e-20   -19.872   -19.871     0.001     (0)  
-   H[14C][18O]O[18O]-   7.711e-21   7.054e-21   -20.113   -20.152    -0.039     (0)  
    H[14C]O[18O]2-   7.711e-21   7.054e-21   -20.113   -20.152    -0.039     (0)  
    H[14C][18O]2O-   7.711e-21   7.054e-21   -20.113   -20.152    -0.039     (0)  
+   H[14C][18O]O[18O]-   7.711e-21   7.054e-21   -20.113   -20.152    -0.039     (0)  
    [14C]O2[18O]-2   6.885e-21   4.823e-21   -20.162   -20.317    -0.155     (0)  
 [18O](-2)     1.109e-01
    H2[18O]         1.108e-01   1.991e-03    -0.955    -2.701    -1.746     (0)  
    HCO2[18O]-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
-   HC[18O]O2-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    HCO[18O]O-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
+   HC[18O]O2-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-[18O](0)      1.819e-15
-   O[18O]          1.816e-15   1.819e-15   -14.741   -14.740     0.001     (0)  
-   [18O]2          1.811e-18   1.814e-18   -17.742   -17.741     0.001     (0)  
+   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+[18O](0)      2.484e-16
+   O[18O]          2.479e-16   2.483e-16   -15.606   -15.605     0.001     (0)  
+   [18O]2          2.473e-19   2.477e-19   -18.607   -18.606     0.001     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
   [13C][18O]2(g)   -8.86    -10.36   -1.50  [13C][18O]2
-  [13C]H4(g)     -125.19   -128.05   -2.86  [13C]H4
+  [13C]H4(g)     -123.46   -126.32   -2.86  [13C]H4
   [13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
   [13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
   [14C][18O]2(g)  -19.29    -20.79   -1.50  [14C][18O]2
-  [14C]H4(g)     -135.62   -138.48   -2.86  [14C]H4
+  [14C]H4(g)     -133.89   -136.75   -2.86  [14C]H4
   [14C]O2(g)      -13.93    -15.39   -1.47  [14C]O2
   [14C]O[18O](g)  -16.31    -18.09   -1.79  [14C]O[18O]
-  [18O]2(g)       -15.45    -17.74   -2.29  [18O]2
+  [18O]2(g)       -16.32    -18.61   -2.29  [18O]2
   C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
   Ca[13C][18O]3(s) -10.02     -1.87    8.16  Ca[13C][18O]3
   Ca[13C]O2[18O](s)  -4.17      3.53    7.71  Ca[13C]O2[18O]
@@ -31598,14 +31559,14 @@ O(0)          9.138e-13
   CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
   CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
   Calcite          -0.01     -8.49   -8.48  CaCO3
-  CH4(g)         -123.23   -126.09   -2.86  CH4
+  CH4(g)         -121.50   -124.36   -2.86  CH4
   CO2(g)           -1.53     -3.00   -1.47  CO2
   CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-  H2(g)           -36.87    -40.02   -3.15  H2
+  H2(g)           -36.44    -39.59   -3.15  H2
   H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
   H2O(g)           -1.51     -0.00    1.51  H2O
-  O2(g)            -9.45    -12.34   -2.89  O2
-  O[18O](g)       -12.15    -15.04   -2.89  O[18O]
+  O2(g)           -10.31    -13.21   -2.89  O2
+  O[18O](g)       -13.01    -15.91   -2.89  O[18O]
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -31695,12 +31656,12 @@ Calcite                                     4.56e-03
 
 Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
 Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
-Alpha 18O O2(aq)/H2O(l)                           1   -2.2414e-09             0
+Alpha 18O O2(aq)/H2O(l)                           1   -2.2405e-09             0
 Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1   -3.8858e-12             0
+Alpha 18O HCO3-/H2O(l)                            1   -2.5535e-12             0
 Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
 Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1   -1.6266e-09             0
+Alpha 18O CO3-2/H2O(l)                            1   -1.6779e-09             0
 Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
 Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
 Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
@@ -31720,14 +31681,14 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.989      Charge balance
-                                       pe  =  11.443      Adjusted to redox equilibrium
+                                       pe  =  11.211      Adjusted to redox equilibrium
                         Activity of water  =   0.998
                  Ionic strength (mol/kgw)  =   7.138e-03
                        Mass of water (kg)  =   9.971e-01
                  Total alkalinity (eq/kg)  =   4.902e-03
                        Total CO2 (mol/kg)  =   5.840e-03
-                         Temperature (�C)  =  25.00
-                  Electrical balance (eq)  =   3.536e-13
+                         Temperature (°C)  =  25.00
+                  Electrical balance (eq)  =   1.824e-13
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
                                Iterations  =   3
                                   Total H  = 1.110126e+02
@@ -31736,20 +31697,20 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm�/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
    H3O+            1.111e-07   1.027e-07    -6.954    -6.989    -0.034      0.00
    OH-             1.063e-07   9.713e-08    -6.973    -7.013    -0.039     (0)  
    H2O             5.556e+01   9.980e-01     1.745    -0.001     0.000     18.07
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -126.057  -126.056     0.001     (0)  
+   CH4             0.000e+00   0.000e+00  -124.201  -124.201     0.001     (0)  
 C(4)          5.840e-03
    HCO3-           4.704e-03   4.303e-03    -2.328    -2.366    -0.039     (0)  
    CO2             9.959e-04   9.975e-04    -3.002    -3.001     0.001     (0)  
    CaHCO3+         9.933e-05   9.112e-05    -4.003    -4.040    -0.037     (0)  
-   HC[18O]O2-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    HCO2[18O]-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
+   HCO[18O]O-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
+   HC[18O]O2-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    CaCO3           5.461e-06   5.470e-06    -5.263    -5.262     0.001     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CO3-2           2.801e-06   1.962e-06    -5.553    -5.707    -0.155     (0)  
@@ -31757,9 +31718,9 @@ C(4)          5.840e-03
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaCO2[18O]      3.269e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-   HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HCO[18O]2-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HC[18O]2O-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
+   HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    CO2[18O]-2      1.677e-08   1.175e-08    -7.776    -7.930    -0.155     (0)  
 Ca            2.451e-03
    Ca+2            2.345e-03   1.659e-03    -2.630    -2.780    -0.150     (0)  
@@ -31767,50 +31728,50 @@ Ca            2.451e-03
    CaCO3           5.461e-06   5.470e-06    -5.263    -5.262     0.001     (0)  
    CaH[13C]O3+     1.103e-06   1.012e-06    -5.957    -5.995    -0.037     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    Ca[13C]O3       6.055e-08   6.065e-08    -7.218    -7.217     0.001     (0)  
    CaCO2[18O]      3.269e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-H(0)          0.000e+00
-   H2              0.000e+00   0.000e+00   -40.012   -40.012     0.001     (0)  
-O(0)          8.785e-13
-   O2              4.375e-13   4.382e-13   -12.359   -12.358     0.001     (0)  
-   O[18O]          1.746e-15   1.749e-15   -14.758   -14.757     0.001     (0)  
+H(0)          5.655e-40
+   H2              2.828e-40   2.832e-40   -39.549   -39.548     0.001     (0)  
+O(0)          1.038e-13
+   O2              5.167e-14   5.176e-14   -13.287   -13.286     0.001     (0)  
+   O[18O]          2.062e-16   2.065e-16   -15.686   -15.685     0.001     (0)  
 [13C](-4)     0.000e+00
-   [13C]H4         0.000e+00   0.000e+00  -128.015  -128.014     0.001     (0)  
+   [13C]H4         0.000e+00   0.000e+00  -126.160  -126.159     0.001     (0)  
 [13C](4)      6.475e-05
    H[13C]O3-       5.223e-05   4.778e-05    -4.282    -4.321    -0.039     (0)  
    [13C]O2         1.096e-05   1.098e-05    -4.960    -4.959     0.001     (0)  
    CaH[13C]O3+     1.103e-06   1.012e-06    -5.957    -5.995    -0.037     (0)  
-   H[13C][18O]O2-   1.042e-07   9.533e-08    -6.982    -7.021    -0.039     (0)  
-   H[13C]O[18O]O-   1.042e-07   9.533e-08    -6.982    -7.021    -0.039     (0)  
    H[13C]O2[18O]-   1.042e-07   9.533e-08    -6.982    -7.021    -0.039     (0)  
+   H[13C]O[18O]O-   1.042e-07   9.533e-08    -6.982    -7.021    -0.039     (0)  
+   H[13C][18O]O2-   1.042e-07   9.533e-08    -6.982    -7.021    -0.039     (0)  
    Ca[13C]O3       6.055e-08   6.065e-08    -7.218    -7.217     0.001     (0)  
    [13C]O[18O]     4.558e-08   4.566e-08    -7.341    -7.340     0.001     (0)  
    [13C]O3-2       3.106e-08   2.176e-08    -7.508    -7.662    -0.155     (0)  
-   CaH[13C][18O]O2+   2.200e-09   2.019e-09    -8.657    -8.695    -0.037     (0)  
    CaH[13C]O2[18O]+   2.200e-09   2.019e-09    -8.657    -8.695    -0.037     (0)  
    CaH[13C]O[18O]O+   2.200e-09   2.019e-09    -8.657    -8.695    -0.037     (0)  
+   CaH[13C][18O]O2+   2.200e-09   2.019e-09    -8.657    -8.695    -0.037     (0)  
    Ca[13C]O2[18O]   3.624e-10   3.630e-10    -9.441    -9.440     0.001     (0)  
-   H[13C][18O]O[18O]-   2.079e-10   1.902e-10    -9.682    -9.721    -0.039     (0)  
-   H[13C][18O]2O-   2.079e-10   1.902e-10    -9.682    -9.721    -0.039     (0)  
    H[13C]O[18O]2-   2.079e-10   1.902e-10    -9.682    -9.721    -0.039     (0)  
+   H[13C][18O]2O-   2.079e-10   1.902e-10    -9.682    -9.721    -0.039     (0)  
+   H[13C][18O]O[18O]-   2.079e-10   1.902e-10    -9.682    -9.721    -0.039     (0)  
    [13C]O2[18O]-2   1.859e-10   1.302e-10    -9.731    -9.885    -0.155     (0)  
 [14C](-4)     0.000e+00
-   [14C]H4         0.000e+00   0.000e+00  -138.471  -138.470     0.001     (0)  
+   [14C]H4         0.000e+00   0.000e+00  -136.615  -136.615     0.001     (0)  
 [14C](4)      2.283e-15
    H[14C]O3-       1.844e-15   1.687e-15   -14.734   -14.773    -0.039     (0)  
    [14C]O2         3.837e-16   3.843e-16   -15.416   -15.415     0.001     (0)  
    CaH[14C]O3+     3.894e-17   3.572e-17   -16.410   -16.447    -0.037     (0)  
-   H[14C][18O]O2-   3.679e-18   3.366e-18   -17.434   -17.473    -0.039     (0)  
-   H[14C]O[18O]O-   3.679e-18   3.366e-18   -17.434   -17.473    -0.039     (0)  
    H[14C]O2[18O]-   3.679e-18   3.366e-18   -17.434   -17.473    -0.039     (0)  
+   H[14C]O[18O]O-   3.679e-18   3.366e-18   -17.434   -17.473    -0.039     (0)  
+   H[14C][18O]O2-   3.679e-18   3.366e-18   -17.434   -17.473    -0.039     (0)  
    Ca[14C]O3       2.135e-18   2.138e-18   -17.671   -17.670     0.001     (0)  
    [14C]O[18O]     1.595e-18   1.598e-18   -17.797   -17.796     0.001     (0)  
    [14C]O3-2       1.095e-18   7.671e-19   -17.961   -18.115    -0.155     (0)  
    CaH[14C]O2[18O]+   7.769e-20   7.127e-20   -19.110   -19.147    -0.037     (0)  
-   CaH[14C][18O]O2+   7.769e-20   7.127e-20   -19.110   -19.147    -0.037     (0)  
    CaH[14C]O[18O]O+   7.769e-20   7.127e-20   -19.110   -19.147    -0.037     (0)  
+   CaH[14C][18O]O2+   7.769e-20   7.127e-20   -19.110   -19.147    -0.037     (0)  
    Ca[14C]O2[18O]   1.278e-20   1.280e-20   -19.894   -19.893     0.001     (0)  
    H[14C]O[18O]2-   7.340e-21   6.715e-21   -20.134   -20.173    -0.039     (0)  
    H[14C][18O]2O-   7.340e-21   6.715e-21   -20.134   -20.173    -0.039     (0)  
@@ -31819,29 +31780,29 @@ O(0)          8.785e-13
 [18O](-2)     1.109e-01
    H2[18O]         1.108e-01   1.991e-03    -0.955    -2.701    -1.746     (0)  
    HCO2[18O]-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
-   HC[18O]O2-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    HCO[18O]O-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
+   HC[18O]O2-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-[18O](0)      1.749e-15
-   O[18O]          1.746e-15   1.749e-15   -14.758   -14.757     0.001     (0)  
-   [18O]2          1.742e-18   1.744e-18   -17.759   -17.758     0.001     (0)  
+[18O](0)      2.066e-16
+   O[18O]          2.062e-16   2.065e-16   -15.686   -15.685     0.001     (0)  
+   [18O]2          2.057e-19   2.060e-19   -18.687   -18.686     0.001     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
   [13C][18O]2(g)   -8.86    -10.36   -1.50  [13C][18O]2
-  [13C]H4(g)     -125.15   -128.01   -2.86  [13C]H4
+  [13C]H4(g)     -123.30   -126.16   -2.86  [13C]H4
   [13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
   [13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
   [14C][18O]2(g)  -19.31    -20.82   -1.50  [14C][18O]2
-  [14C]H4(g)     -135.61   -138.47   -2.86  [14C]H4
+  [14C]H4(g)     -133.75   -136.61   -2.86  [14C]H4
   [14C]O2(g)      -13.95    -15.42   -1.47  [14C]O2
   [14C]O[18O](g)  -16.33    -18.12   -1.79  [14C]O[18O]
-  [18O]2(g)       -15.47    -17.76   -2.29  [18O]2
+  [18O]2(g)       -16.40    -18.69   -2.29  [18O]2
   C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
   Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
   Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
@@ -31855,14 +31816,14 @@ O(0)          8.785e-13
   CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
   CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
   Calcite          -0.01     -8.49   -8.48  CaCO3
-  CH4(g)         -123.20   -126.06   -2.86  CH4
+  CH4(g)         -121.34   -124.20   -2.86  CH4
   CO2(g)           -1.53     -3.00   -1.47  CO2
   CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-  H2(g)           -36.86    -40.01   -3.15  H2
+  H2(g)           -36.40    -39.55   -3.15  H2
   H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
   H2O(g)           -1.51     -0.00    1.51  H2O
-  O2(g)            -9.47    -12.36   -2.89  O2
-  O[18O](g)       -12.17    -15.06   -2.89  O[18O]
+  O2(g)           -10.39    -13.29   -2.89  O2
+  O[18O](g)       -13.09    -15.99   -2.89  O[18O]
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -31952,12 +31913,12 @@ Calcite                                     5.06e-03
 
 Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
 Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
-Alpha 18O O2(aq)/H2O(l)                           1    -2.268e-09             0
+Alpha 18O O2(aq)/H2O(l)                           1   -2.2669e-09             0
 Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1   -1.9984e-12             0
+Alpha 18O HCO3-/H2O(l)                            1   -4.5519e-12             0
 Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
 Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1   -1.4964e-09             0
+Alpha 18O CO3-2/H2O(l)                            1   -1.6164e-09             0
 Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
 Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
 Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
@@ -31977,14 +31938,14 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.989      Charge balance
-                                       pe  =  11.443      Adjusted to redox equilibrium
+                                       pe  =  11.217      Adjusted to redox equilibrium
                         Activity of water  =   0.998
                  Ionic strength (mol/kgw)  =   7.138e-03
                        Mass of water (kg)  =   9.971e-01
                  Total alkalinity (eq/kg)  =   4.902e-03
                        Total CO2 (mol/kg)  =   5.840e-03
-                         Temperature (�C)  =  25.00
-                  Electrical balance (eq)  =   3.536e-13
+                         Temperature (°C)  =  25.00
+                  Electrical balance (eq)  =   1.824e-13
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
                                Iterations  =   3
                                   Total H  = 1.110126e+02
@@ -31993,30 +31954,30 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm�/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
    H3O+            1.111e-07   1.027e-07    -6.954    -6.989    -0.034      0.00
    OH-             1.063e-07   9.713e-08    -6.973    -7.013    -0.039     (0)  
    H2O             5.556e+01   9.980e-01     1.745    -0.001     0.000     18.07
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -126.055  -126.055     0.001     (0)  
+   CH4             0.000e+00   0.000e+00  -124.249  -124.249     0.001     (0)  
 C(4)          5.840e-03
    HCO3-           4.704e-03   4.303e-03    -2.328    -2.366    -0.039     (0)  
    CO2             9.959e-04   9.975e-04    -3.002    -3.001     0.001     (0)  
    CaHCO3+         9.933e-05   9.112e-05    -4.003    -4.040    -0.037     (0)  
-   HCO[18O]O-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    HCO2[18O]-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
+   HCO[18O]O-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    HC[18O]O2-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    CaCO3           5.461e-06   5.470e-06    -5.263    -5.262     0.001     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CO3-2           2.801e-06   1.962e-06    -5.553    -5.707    -0.155     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaCO2[18O]      3.269e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-   HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HCO[18O]2-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HC[18O]2O-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
+   HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    CO2[18O]-2      1.677e-08   1.175e-08    -7.776    -7.930    -0.155     (0)  
 Ca            2.451e-03
    Ca+2            2.345e-03   1.659e-03    -2.630    -2.780    -0.150     (0)  
@@ -32024,23 +31985,23 @@ Ca            2.451e-03
    CaCO3           5.461e-06   5.470e-06    -5.263    -5.262     0.001     (0)  
    CaH[13C]O3+     1.103e-06   1.012e-06    -5.957    -5.995    -0.037     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    Ca[13C]O3       6.057e-08   6.067e-08    -7.218    -7.217     0.001     (0)  
    CaCO2[18O]      3.269e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-H(0)          0.000e+00
-   H2              0.000e+00   0.000e+00   -40.012   -40.011     0.001     (0)  
-O(0)          8.772e-13
-   O2              4.369e-13   4.376e-13   -12.360   -12.359     0.001     (0)  
-   O[18O]          1.743e-15   1.746e-15   -14.759   -14.758     0.001     (0)  
+H(0)          5.500e-40
+   H2              2.750e-40   2.755e-40   -39.561   -39.560     0.001     (0)  
+O(0)          1.097e-13
+   O2              5.462e-14   5.471e-14   -13.263   -13.262     0.001     (0)  
+   O[18O]          2.180e-16   2.183e-16   -15.662   -15.661     0.001     (0)  
 [13C](-4)     0.000e+00
-   [13C]H4         0.000e+00   0.000e+00  -128.014  -128.013     0.001     (0)  
+   [13C]H4         0.000e+00   0.000e+00  -126.208  -126.207     0.001     (0)  
 [13C](4)      6.477e-05
    H[13C]O3-       5.224e-05   4.780e-05    -4.282    -4.321    -0.039     (0)  
    [13C]O2         1.097e-05   1.098e-05    -4.960    -4.959     0.001     (0)  
    CaH[13C]O3+     1.103e-06   1.012e-06    -5.957    -5.995    -0.037     (0)  
-   H[13C]O[18O]O-   1.042e-07   9.536e-08    -6.982    -7.021    -0.039     (0)  
    H[13C]O2[18O]-   1.042e-07   9.536e-08    -6.982    -7.021    -0.039     (0)  
+   H[13C]O[18O]O-   1.042e-07   9.536e-08    -6.982    -7.021    -0.039     (0)  
    H[13C][18O]O2-   1.042e-07   9.536e-08    -6.982    -7.021    -0.039     (0)  
    Ca[13C]O3       6.057e-08   6.067e-08    -7.218    -7.217     0.001     (0)  
    [13C]O[18O]     4.560e-08   4.567e-08    -7.341    -7.340     0.001     (0)  
@@ -32049,56 +32010,56 @@ O(0)          8.772e-13
    CaH[13C]O[18O]O+   2.201e-09   2.019e-09    -8.657    -8.695    -0.037     (0)  
    CaH[13C][18O]O2+   2.201e-09   2.019e-09    -8.657    -8.695    -0.037     (0)  
    Ca[13C]O2[18O]   3.625e-10   3.631e-10    -9.441    -9.440     0.001     (0)  
-   H[13C][18O]O[18O]-   2.080e-10   1.903e-10    -9.682    -9.721    -0.039     (0)  
-   H[13C][18O]2O-   2.080e-10   1.903e-10    -9.682    -9.721    -0.039     (0)  
    H[13C]O[18O]2-   2.080e-10   1.903e-10    -9.682    -9.721    -0.039     (0)  
+   H[13C][18O]2O-   2.080e-10   1.903e-10    -9.682    -9.721    -0.039     (0)  
+   H[13C][18O]O[18O]-   2.080e-10   1.903e-10    -9.682    -9.721    -0.039     (0)  
    [13C]O2[18O]-2   1.860e-10   1.303e-10    -9.731    -9.885    -0.155     (0)  
 [14C](-4)     0.000e+00
-   [14C]H4         0.000e+00   0.000e+00  -138.490  -138.489     0.001     (0)  
+   [14C]H4         0.000e+00   0.000e+00  -136.684  -136.683     0.001     (0)  
 [14C](4)      2.178e-15
    H[14C]O3-       1.759e-15   1.610e-15   -14.755   -14.793    -0.039     (0)  
    [14C]O2         3.661e-16   3.667e-16   -15.436   -15.436     0.001     (0)  
    CaH[14C]O3+     3.715e-17   3.408e-17   -16.430   -16.467    -0.037     (0)  
-   H[14C][18O]O2-   3.510e-18   3.211e-18   -17.455   -17.493    -0.039     (0)  
-   H[14C]O[18O]O-   3.510e-18   3.211e-18   -17.455   -17.493    -0.039     (0)  
    H[14C]O2[18O]-   3.510e-18   3.211e-18   -17.455   -17.493    -0.039     (0)  
+   H[14C]O[18O]O-   3.510e-18   3.211e-18   -17.455   -17.493    -0.039     (0)  
+   H[14C][18O]O2-   3.510e-18   3.211e-18   -17.455   -17.493    -0.039     (0)  
    Ca[14C]O3       2.037e-18   2.040e-18   -17.691   -17.690     0.001     (0)  
    [14C]O[18O]     1.522e-18   1.525e-18   -17.817   -17.817     0.001     (0)  
    [14C]O3-2       1.045e-18   7.319e-19   -17.981   -18.136    -0.155     (0)  
    CaH[14C]O2[18O]+   7.413e-20   6.800e-20   -19.130   -19.168    -0.037     (0)  
-   CaH[14C][18O]O2+   7.413e-20   6.800e-20   -19.130   -19.168    -0.037     (0)  
    CaH[14C]O[18O]O+   7.413e-20   6.800e-20   -19.130   -19.168    -0.037     (0)  
+   CaH[14C][18O]O2+   7.413e-20   6.800e-20   -19.130   -19.168    -0.037     (0)  
    Ca[14C]O2[18O]   1.219e-20   1.221e-20   -19.914   -19.913     0.001     (0)  
+   H[14C]O[18O]2-   7.004e-21   6.407e-21   -20.155   -20.193    -0.039     (0)  
    H[14C][18O]2O-   7.004e-21   6.407e-21   -20.155   -20.193    -0.039     (0)  
    H[14C][18O]O[18O]-   7.004e-21   6.407e-21   -20.155   -20.193    -0.039     (0)  
-   H[14C]O[18O]2-   7.004e-21   6.407e-21   -20.155   -20.193    -0.039     (0)  
    [14C]O2[18O]-2   6.254e-21   4.381e-21   -20.204   -20.358    -0.155     (0)  
 [18O](-2)     1.109e-01
    H2[18O]         1.108e-01   1.991e-03    -0.955    -2.701    -1.746     (0)  
    HCO2[18O]-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
-   HC[18O]O2-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    HCO[18O]O-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
+   HC[18O]O2-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-[18O](0)      1.747e-15
-   O[18O]          1.743e-15   1.746e-15   -14.759   -14.758     0.001     (0)  
-   [18O]2          1.739e-18   1.742e-18   -17.760   -17.759     0.001     (0)  
+   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+[18O](0)      2.184e-16
+   O[18O]          2.180e-16   2.183e-16   -15.662   -15.661     0.001     (0)  
+   [18O]2          2.174e-19   2.178e-19   -18.663   -18.662     0.001     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
   [13C][18O]2(g)   -8.86    -10.36   -1.50  [13C][18O]2
-  [13C]H4(g)     -125.15   -128.01   -2.86  [13C]H4
+  [13C]H4(g)     -123.35   -126.21   -2.86  [13C]H4
   [13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
   [13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
   [14C][18O]2(g)  -19.33    -20.84   -1.50  [14C][18O]2
-  [14C]H4(g)     -135.63   -138.49   -2.86  [14C]H4
+  [14C]H4(g)     -133.82   -136.68   -2.86  [14C]H4
   [14C]O2(g)      -13.97    -15.44   -1.47  [14C]O2
   [14C]O[18O](g)  -16.35    -18.14   -1.79  [14C]O[18O]
-  [18O]2(g)       -15.47    -17.76   -2.29  [18O]2
+  [18O]2(g)       -16.37    -18.66   -2.29  [18O]2
   C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
   Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
   Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
@@ -32112,14 +32073,14 @@ O(0)          8.772e-13
   CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
   CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
   Calcite          -0.01     -8.49   -8.48  CaCO3
-  CH4(g)         -123.19   -126.05   -2.86  CH4
+  CH4(g)         -121.39   -124.25   -2.86  CH4
   CO2(g)           -1.53     -3.00   -1.47  CO2
   CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-  H2(g)           -36.86    -40.01   -3.15  H2
+  H2(g)           -36.41    -39.56   -3.15  H2
   H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
   H2O(g)           -1.51     -0.00    1.51  H2O
-  O2(g)            -9.47    -12.36   -2.89  O2
-  O[18O](g)       -12.17    -15.06   -2.89  O[18O]
+  O2(g)           -10.37    -13.26   -2.89  O2
+  O[18O](g)       -13.07    -15.96   -2.89  O[18O]
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -32209,12 +32170,12 @@ Calcite                                     5.56e-03
 
 Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
 Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
-Alpha 18O O2(aq)/H2O(l)                           1    -2.248e-09             0
+Alpha 18O O2(aq)/H2O(l)                           1   -2.2466e-09             0
 Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1   -6.1062e-12             0
+Alpha 18O HCO3-/H2O(l)                            1   -8.8818e-13             0
 Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
 Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1   -1.6765e-09             0
+Alpha 18O CO3-2/H2O(l)                            1   -1.6591e-09             0
 Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
 Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
 Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
@@ -32234,14 +32195,14 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.989      Charge balance
-                                       pe  =  11.447      Adjusted to redox equilibrium
+                                       pe  =  11.241      Adjusted to redox equilibrium
                         Activity of water  =   0.998
                  Ionic strength (mol/kgw)  =   7.138e-03
                        Mass of water (kg)  =   9.971e-01
                  Total alkalinity (eq/kg)  =   4.902e-03
                        Total CO2 (mol/kg)  =   5.840e-03
-                         Temperature (�C)  =  25.00
-                  Electrical balance (eq)  =   3.536e-13
+                         Temperature (°C)  =  25.00
+                  Electrical balance (eq)  =   1.824e-13
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
                                Iterations  =   3
                                   Total H  = 1.110126e+02
@@ -32250,20 +32211,20 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm�/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
    H3O+            1.111e-07   1.027e-07    -6.954    -6.989    -0.034      0.00
    OH-             1.063e-07   9.713e-08    -6.973    -7.013    -0.039     (0)  
    H2O             5.556e+01   9.980e-01     1.745    -0.001     0.000     18.07
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -126.088  -126.087     0.001     (0)  
+   CH4             0.000e+00   0.000e+00  -124.437  -124.436     0.001     (0)  
 C(4)          5.840e-03
    HCO3-           4.704e-03   4.303e-03    -2.328    -2.366    -0.039     (0)  
    CO2             9.959e-04   9.975e-04    -3.002    -3.001     0.001     (0)  
    CaHCO3+         9.933e-05   9.112e-05    -4.003    -4.040    -0.037     (0)  
    HCO2[18O]-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
-   HC[18O]O2-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    HCO[18O]O-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
+   HC[18O]O2-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    CaCO3           5.461e-06   5.470e-06    -5.263    -5.262     0.001     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CO3-2           2.801e-06   1.962e-06    -5.553    -5.707    -0.155     (0)  
@@ -32271,9 +32232,9 @@ C(4)          5.840e-03
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaCO2[18O]      3.269e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-   HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HCO[18O]2-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HC[18O]2O-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
+   HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    CO2[18O]-2      1.677e-08   1.175e-08    -7.776    -7.930    -0.155     (0)  
 Ca            2.451e-03
    Ca+2            2.345e-03   1.659e-03    -2.630    -2.780    -0.150     (0)  
@@ -32281,81 +32242,81 @@ Ca            2.451e-03
    CaCO3           5.461e-06   5.470e-06    -5.263    -5.262     0.001     (0)  
    CaH[13C]O3+     1.104e-06   1.012e-06    -5.957    -5.995    -0.037     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    Ca[13C]O3       6.058e-08   6.068e-08    -7.218    -7.217     0.001     (0)  
    CaCO2[18O]      3.269e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-H(0)          0.000e+00
-   H2              0.000e+00   0.000e+00   -40.020   -40.020     0.001     (0)  
-O(0)          9.108e-13
-   O2              4.536e-13   4.543e-13   -12.343   -12.343     0.001     (0)  
-   O[18O]          1.810e-15   1.813e-15   -14.742   -14.742     0.001     (0)  
+H(0)          4.937e-40
+   H2              2.468e-40   2.473e-40   -39.608   -39.607     0.001     (0)  
+O(0)          1.361e-13
+   O2              6.780e-14   6.791e-14   -13.169   -13.168     0.001     (0)  
+   O[18O]          2.706e-16   2.710e-16   -15.568   -15.567     0.001     (0)  
 [13C](-4)     0.000e+00
-   [13C]H4         0.000e+00   0.000e+00  -128.046  -128.045     0.001     (0)  
+   [13C]H4         0.000e+00   0.000e+00  -126.395  -126.395     0.001     (0)  
 [13C](4)      6.479e-05
    H[13C]O3-       5.226e-05   4.781e-05    -4.282    -4.320    -0.039     (0)  
    [13C]O2         1.097e-05   1.099e-05    -4.960    -4.959     0.001     (0)  
    CaH[13C]O3+     1.104e-06   1.012e-06    -5.957    -5.995    -0.037     (0)  
    H[13C]O2[18O]-   1.043e-07   9.539e-08    -6.982    -7.020    -0.039     (0)  
-   H[13C][18O]O2-   1.043e-07   9.539e-08    -6.982    -7.020    -0.039     (0)  
    H[13C]O[18O]O-   1.043e-07   9.539e-08    -6.982    -7.020    -0.039     (0)  
+   H[13C][18O]O2-   1.043e-07   9.539e-08    -6.982    -7.020    -0.039     (0)  
    Ca[13C]O3       6.058e-08   6.068e-08    -7.218    -7.217     0.001     (0)  
    [13C]O[18O]     4.561e-08   4.569e-08    -7.341    -7.340     0.001     (0)  
    [13C]O3-2       3.108e-08   2.177e-08    -7.508    -7.662    -0.155     (0)  
+   CaH[13C]O2[18O]+   2.202e-09   2.020e-09    -8.657    -8.695    -0.037     (0)  
    CaH[13C]O[18O]O+   2.202e-09   2.020e-09    -8.657    -8.695    -0.037     (0)  
    CaH[13C][18O]O2+   2.202e-09   2.020e-09    -8.657    -8.695    -0.037     (0)  
-   CaH[13C]O2[18O]+   2.202e-09   2.020e-09    -8.657    -8.695    -0.037     (0)  
    Ca[13C]O2[18O]   3.626e-10   3.632e-10    -9.441    -9.440     0.001     (0)  
-   H[13C][18O]O[18O]-   2.080e-10   1.903e-10    -9.682    -9.721    -0.039     (0)  
-   H[13C][18O]2O-   2.080e-10   1.903e-10    -9.682    -9.721    -0.039     (0)  
    H[13C]O[18O]2-   2.080e-10   1.903e-10    -9.682    -9.721    -0.039     (0)  
+   H[13C][18O]2O-   2.080e-10   1.903e-10    -9.682    -9.721    -0.039     (0)  
+   H[13C][18O]O[18O]-   2.080e-10   1.903e-10    -9.682    -9.721    -0.039     (0)  
    [13C]O2[18O]-2   1.860e-10   1.303e-10    -9.730    -9.885    -0.155     (0)  
 [14C](-4)     0.000e+00
-   [14C]H4         0.000e+00   0.000e+00  -138.542  -138.541     0.001     (0)  
+   [14C]H4         0.000e+00   0.000e+00  -136.891  -136.891     0.001     (0)  
 [14C](4)      2.083e-15
    H[14C]O3-       1.682e-15   1.539e-15   -14.774   -14.813    -0.039     (0)  
    [14C]O2         3.500e-16   3.506e-16   -15.456   -15.455     0.001     (0)  
    CaH[14C]O3+     3.552e-17   3.259e-17   -16.449   -16.487    -0.037     (0)  
-   H[14C][18O]O2-   3.356e-18   3.071e-18   -17.474   -17.513    -0.039     (0)  
-   H[14C]O[18O]O-   3.356e-18   3.071e-18   -17.474   -17.513    -0.039     (0)  
    H[14C]O2[18O]-   3.356e-18   3.071e-18   -17.474   -17.513    -0.039     (0)  
+   H[14C]O[18O]O-   3.356e-18   3.071e-18   -17.474   -17.513    -0.039     (0)  
+   H[14C][18O]O2-   3.356e-18   3.071e-18   -17.474   -17.513    -0.039     (0)  
    Ca[14C]O3       1.947e-18   1.951e-18   -17.711   -17.710     0.001     (0)  
    [14C]O[18O]     1.456e-18   1.458e-18   -17.837   -17.836     0.001     (0)  
    [14C]O3-2       9.990e-19   6.998e-19   -18.000   -18.155    -0.155     (0)  
    CaH[14C]O2[18O]+   7.088e-20   6.502e-20   -19.150   -19.187    -0.037     (0)  
-   CaH[14C][18O]O2+   7.088e-20   6.502e-20   -19.150   -19.187    -0.037     (0)  
    CaH[14C]O[18O]O+   7.088e-20   6.502e-20   -19.150   -19.187    -0.037     (0)  
+   CaH[14C][18O]O2+   7.088e-20   6.502e-20   -19.150   -19.187    -0.037     (0)  
    Ca[14C]O2[18O]   1.166e-20   1.168e-20   -19.933   -19.933     0.001     (0)  
-   H[14C][18O]O[18O]-   6.697e-21   6.127e-21   -20.174   -20.213    -0.039     (0)  
    H[14C]O[18O]2-   6.697e-21   6.127e-21   -20.174   -20.213    -0.039     (0)  
    H[14C][18O]2O-   6.697e-21   6.127e-21   -20.174   -20.213    -0.039     (0)  
+   H[14C][18O]O[18O]-   6.697e-21   6.127e-21   -20.174   -20.213    -0.039     (0)  
    [14C]O2[18O]-2   5.980e-21   4.189e-21   -20.223   -20.378    -0.155     (0)  
 [18O](-2)     1.109e-01
    H2[18O]         1.108e-01   1.991e-03    -0.955    -2.701    -1.746     (0)  
    HCO2[18O]-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
-   HC[18O]O2-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    HCO[18O]O-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
+   HC[18O]O2-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-[18O](0)      1.814e-15
-   O[18O]          1.810e-15   1.813e-15   -14.742   -14.742     0.001     (0)  
-   [18O]2          1.806e-18   1.809e-18   -17.743   -17.743     0.001     (0)  
+[18O](0)      2.711e-16
+   O[18O]          2.706e-16   2.710e-16   -15.568   -15.567     0.001     (0)  
+   [18O]2          2.699e-19   2.703e-19   -18.569   -18.568     0.001     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
   [13C][18O]2(g)   -8.86    -10.36   -1.50  [13C][18O]2
-  [13C]H4(g)     -125.19   -128.05   -2.86  [13C]H4
+  [13C]H4(g)     -123.53   -126.39   -2.86  [13C]H4
   [13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
   [13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
   [14C][18O]2(g)  -19.35    -20.86   -1.50  [14C][18O]2
-  [14C]H4(g)     -135.68   -138.54   -2.86  [14C]H4
+  [14C]H4(g)     -134.03   -136.89   -2.86  [14C]H4
   [14C]O2(g)      -13.99    -15.46   -1.47  [14C]O2
   [14C]O[18O](g)  -16.37    -18.16   -1.79  [14C]O[18O]
-  [18O]2(g)       -15.45    -17.74   -2.29  [18O]2
+  [18O]2(g)       -16.28    -18.57   -2.29  [18O]2
   C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
   Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
   Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
@@ -32369,14 +32330,14 @@ O(0)          9.108e-13
   CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
   CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
   Calcite          -0.01     -8.49   -8.48  CaCO3
-  CH4(g)         -123.23   -126.09   -2.86  CH4
+  CH4(g)         -121.58   -124.44   -2.86  CH4
   CO2(g)           -1.53     -3.00   -1.47  CO2
   CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-  H2(g)           -36.87    -40.02   -3.15  H2
+  H2(g)           -36.46    -39.61   -3.15  H2
   H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
   H2O(g)           -1.51     -0.00    1.51  H2O
-  O2(g)            -9.45    -12.34   -2.89  O2
-  O[18O](g)       -12.15    -15.04   -2.89  O[18O]
+  O2(g)           -10.28    -13.17   -2.89  O2
+  O[18O](g)       -12.98    -15.87   -2.89  O[18O]
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -32466,12 +32427,12 @@ Calcite                                     6.06e-03
 
 Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
 Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
-Alpha 18O O2(aq)/H2O(l)                           1   -2.2493e-09             0
+Alpha 18O O2(aq)/H2O(l)                           1   -2.2469e-09             0
 Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1   -7.4385e-12             0
+Alpha 18O HCO3-/H2O(l)                            1   -1.7764e-12             0
 Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
 Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1   -1.7258e-09             0
+Alpha 18O CO3-2/H2O(l)                            1   -1.7744e-09             0
 Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
 Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
 Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
@@ -32491,14 +32452,14 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.989      Charge balance
-                                       pe  =  11.449      Adjusted to redox equilibrium
+                                       pe  =  11.269      Adjusted to redox equilibrium
                         Activity of water  =   0.998
                  Ionic strength (mol/kgw)  =   7.138e-03
                        Mass of water (kg)  =   9.971e-01
                  Total alkalinity (eq/kg)  =   4.902e-03
                        Total CO2 (mol/kg)  =   5.840e-03
-                         Temperature (�C)  =  25.00
-                  Electrical balance (eq)  =   3.536e-13
+                         Temperature (°C)  =  25.00
+                  Electrical balance (eq)  =   1.824e-13
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
                                Iterations  =   3
                                   Total H  = 1.110126e+02
@@ -32507,30 +32468,30 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm�/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
    H3O+            1.111e-07   1.027e-07    -6.954    -6.989    -0.034      0.00
    OH-             1.063e-07   9.713e-08    -6.973    -7.013    -0.039     (0)  
    H2O             5.556e+01   9.980e-01     1.745    -0.001     0.000     18.07
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -126.106  -126.105     0.001     (0)  
+   CH4             0.000e+00   0.000e+00  -124.661  -124.661     0.001     (0)  
 C(4)          5.840e-03
    HCO3-           4.704e-03   4.303e-03    -2.328    -2.366    -0.039     (0)  
    CO2             9.959e-04   9.975e-04    -3.002    -3.001     0.001     (0)  
    CaHCO3+         9.933e-05   9.112e-05    -4.003    -4.040    -0.037     (0)  
-   HC[18O]O2-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    HCO2[18O]-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
+   HCO[18O]O-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
+   HC[18O]O2-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    CaCO3           5.461e-06   5.470e-06    -5.263    -5.262     0.001     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CO3-2           2.801e-06   1.962e-06    -5.553    -5.707    -0.155     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaCO2[18O]      3.269e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-   HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HCO[18O]2-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HC[18O]2O-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
+   HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    CO2[18O]-2      1.677e-08   1.175e-08    -7.776    -7.930    -0.155     (0)  
 Ca            2.451e-03
    Ca+2            2.345e-03   1.659e-03    -2.630    -2.780    -0.150     (0)  
@@ -32538,50 +32499,50 @@ Ca            2.451e-03
    CaCO3           5.461e-06   5.470e-06    -5.263    -5.262     0.001     (0)  
    CaH[13C]O3+     1.104e-06   1.013e-06    -5.957    -5.995    -0.037     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    Ca[13C]O3       6.060e-08   6.070e-08    -7.218    -7.217     0.001     (0)  
    CaCO2[18O]      3.269e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-H(0)          0.000e+00
-   H2              0.000e+00   0.000e+00   -40.025   -40.024     0.001     (0)  
-O(0)          9.297e-13
-   O2              4.630e-13   4.637e-13   -12.334   -12.334     0.001     (0)  
-   O[18O]          1.847e-15   1.851e-15   -14.733   -14.733     0.001     (0)  
+H(0)          4.339e-40
+   H2              2.170e-40   2.173e-40   -39.664   -39.663     0.001     (0)  
+O(0)          1.762e-13
+   O2              8.777e-14   8.792e-14   -13.057   -13.056     0.001     (0)  
+   O[18O]          3.502e-16   3.508e-16   -15.456   -15.455     0.001     (0)  
 [13C](-4)     0.000e+00
-   [13C]H4         0.000e+00   0.000e+00  -128.064  -128.063     0.001     (0)  
+   [13C]H4         0.000e+00   0.000e+00  -126.619  -126.619     0.001     (0)  
 [13C](4)      6.481e-05
    H[13C]O3-       5.227e-05   4.782e-05    -4.282    -4.320    -0.039     (0)  
    [13C]O2         1.097e-05   1.099e-05    -4.960    -4.959     0.001     (0)  
    CaH[13C]O3+     1.104e-06   1.013e-06    -5.957    -5.995    -0.037     (0)  
-   H[13C][18O]O2-   1.043e-07   9.541e-08    -6.982    -7.020    -0.039     (0)  
-   H[13C]O[18O]O-   1.043e-07   9.541e-08    -6.982    -7.020    -0.039     (0)  
    H[13C]O2[18O]-   1.043e-07   9.541e-08    -6.982    -7.020    -0.039     (0)  
+   H[13C]O[18O]O-   1.043e-07   9.541e-08    -6.982    -7.020    -0.039     (0)  
+   H[13C][18O]O2-   1.043e-07   9.541e-08    -6.982    -7.020    -0.039     (0)  
    Ca[13C]O3       6.060e-08   6.070e-08    -7.218    -7.217     0.001     (0)  
    [13C]O[18O]     4.562e-08   4.570e-08    -7.341    -7.340     0.001     (0)  
    [13C]O3-2       3.109e-08   2.178e-08    -7.507    -7.662    -0.155     (0)  
-   CaH[13C][18O]O2+   2.202e-09   2.020e-09    -8.657    -8.695    -0.037     (0)  
    CaH[13C]O2[18O]+   2.202e-09   2.020e-09    -8.657    -8.695    -0.037     (0)  
    CaH[13C]O[18O]O+   2.202e-09   2.020e-09    -8.657    -8.695    -0.037     (0)  
+   CaH[13C][18O]O2+   2.202e-09   2.020e-09    -8.657    -8.695    -0.037     (0)  
    Ca[13C]O2[18O]   3.627e-10   3.633e-10    -9.440    -9.440     0.001     (0)  
-   H[13C][18O]O[18O]-   2.081e-10   1.904e-10    -9.682    -9.720    -0.039     (0)  
-   H[13C][18O]2O-   2.081e-10   1.904e-10    -9.682    -9.720    -0.039     (0)  
    H[13C]O[18O]2-   2.081e-10   1.904e-10    -9.682    -9.720    -0.039     (0)  
+   H[13C][18O]2O-   2.081e-10   1.904e-10    -9.682    -9.720    -0.039     (0)  
+   H[13C][18O]O[18O]-   2.081e-10   1.904e-10    -9.682    -9.720    -0.039     (0)  
    [13C]O2[18O]-2   1.861e-10   1.304e-10    -9.730    -9.885    -0.155     (0)  
 [14C](-4)     0.000e+00
-   [14C]H4         0.000e+00   0.000e+00  -138.579  -138.578     0.001     (0)  
+   [14C]H4         0.000e+00   0.000e+00  -137.134  -137.133     0.001     (0)  
 [14C](4)      1.995e-15
    H[14C]O3-       1.612e-15   1.474e-15   -14.793   -14.831    -0.039     (0)  
    [14C]O2         3.353e-16   3.359e-16   -15.475   -15.474     0.001     (0)  
    CaH[14C]O3+     3.403e-17   3.122e-17   -16.468   -16.506    -0.037     (0)  
-   H[14C][18O]O2-   3.215e-18   2.942e-18   -17.493   -17.531    -0.039     (0)  
-   H[14C]O[18O]O-   3.215e-18   2.942e-18   -17.493   -17.531    -0.039     (0)  
    H[14C]O2[18O]-   3.215e-18   2.942e-18   -17.493   -17.531    -0.039     (0)  
+   H[14C]O[18O]O-   3.215e-18   2.942e-18   -17.493   -17.531    -0.039     (0)  
+   H[14C][18O]O2-   3.215e-18   2.942e-18   -17.493   -17.531    -0.039     (0)  
    Ca[14C]O3       1.866e-18   1.869e-18   -17.729   -17.728     0.001     (0)  
    [14C]O[18O]     1.394e-18   1.397e-18   -17.856   -17.855     0.001     (0)  
    [14C]O3-2       9.570e-19   6.704e-19   -18.019   -18.174    -0.155     (0)  
    CaH[14C]O2[18O]+   6.790e-20   6.229e-20   -19.168   -19.206    -0.037     (0)  
-   CaH[14C][18O]O2+   6.790e-20   6.229e-20   -19.168   -19.206    -0.037     (0)  
    CaH[14C]O[18O]O+   6.790e-20   6.229e-20   -19.168   -19.206    -0.037     (0)  
+   CaH[14C][18O]O2+   6.790e-20   6.229e-20   -19.168   -19.206    -0.037     (0)  
    Ca[14C]O2[18O]   1.117e-20   1.119e-20   -19.952   -19.951     0.001     (0)  
    H[14C]O[18O]2-   6.415e-21   5.869e-21   -20.193   -20.231    -0.039     (0)  
    H[14C][18O]2O-   6.415e-21   5.869e-21   -20.193   -20.231    -0.039     (0)  
@@ -32590,29 +32551,29 @@ O(0)          9.297e-13
 [18O](-2)     1.109e-01
    H2[18O]         1.108e-01   1.991e-03    -0.955    -2.701    -1.746     (0)  
    HCO2[18O]-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
-   HC[18O]O2-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    HCO[18O]O-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
+   HC[18O]O2-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-[18O](0)      1.851e-15
-   O[18O]          1.847e-15   1.851e-15   -14.733   -14.733     0.001     (0)  
-   [18O]2          1.843e-18   1.846e-18   -17.734   -17.734     0.001     (0)  
+   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+[18O](0)      3.509e-16
+   O[18O]          3.502e-16   3.508e-16   -15.456   -15.455     0.001     (0)  
+   [18O]2          3.494e-19   3.500e-19   -18.457   -18.456     0.001     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
   [13C][18O]2(g)   -8.86    -10.36   -1.50  [13C][18O]2
-  [13C]H4(g)     -125.20   -128.06   -2.86  [13C]H4
+  [13C]H4(g)     -123.76   -126.62   -2.86  [13C]H4
   [13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
   [13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
   [14C][18O]2(g)  -19.37    -20.87   -1.50  [14C][18O]2
-  [14C]H4(g)     -135.72   -138.58   -2.86  [14C]H4
+  [14C]H4(g)     -134.27   -137.13   -2.86  [14C]H4
   [14C]O2(g)      -14.01    -15.47   -1.47  [14C]O2
   [14C]O[18O](g)  -16.39    -18.17   -1.79  [14C]O[18O]
-  [18O]2(g)       -15.44    -17.73   -2.29  [18O]2
+  [18O]2(g)       -16.17    -18.46   -2.29  [18O]2
   C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
   Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
   Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
@@ -32626,14 +32587,14 @@ O(0)          9.297e-13
   CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
   CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
   Calcite          -0.01     -8.49   -8.48  CaCO3
-  CH4(g)         -123.25   -126.11   -2.86  CH4
+  CH4(g)         -121.80   -124.66   -2.86  CH4
   CO2(g)           -1.53     -3.00   -1.47  CO2
   CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-  H2(g)           -36.87    -40.02   -3.15  H2
+  H2(g)           -36.51    -39.66   -3.15  H2
   H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
   H2O(g)           -1.51     -0.00    1.51  H2O
-  O2(g)            -9.44    -12.33   -2.89  O2
-  O[18O](g)       -12.14    -15.03   -2.89  O[18O]
+  O2(g)           -10.16    -13.06   -2.89  O2
+  O[18O](g)       -12.86    -15.76   -2.89  O[18O]
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -32723,12 +32684,12 @@ Calcite                                     6.56e-03
 
 Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
 Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
-Alpha 18O O2(aq)/H2O(l)                           1   -2.2401e-09             0
+Alpha 18O O2(aq)/H2O(l)                           1   -2.2711e-09             0
 Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1   -2.5535e-12             0
+Alpha 18O HCO3-/H2O(l)                            1   -4.4409e-13             0
 Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
 Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1   -1.6316e-09             0
+Alpha 18O CO3-2/H2O(l)                            1   -1.8168e-09             0
 Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
 Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
 Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
@@ -32748,14 +32709,14 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.989      Charge balance
-                                       pe  =  11.448      Adjusted to redox equilibrium
+                                       pe  =  11.264      Adjusted to redox equilibrium
                         Activity of water  =   0.998
                  Ionic strength (mol/kgw)  =   7.138e-03
                        Mass of water (kg)  =   9.971e-01
                  Total alkalinity (eq/kg)  =   4.902e-03
                        Total CO2 (mol/kg)  =   5.840e-03
-                         Temperature (�C)  =  25.00
-                  Electrical balance (eq)  =   3.536e-13
+                         Temperature (°C)  =  25.00
+                  Electrical balance (eq)  =   1.824e-13
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
                                Iterations  =   3
                                   Total H  = 1.110126e+02
@@ -32764,19 +32725,19 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm�/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
    H3O+            1.111e-07   1.027e-07    -6.954    -6.989    -0.034      0.00
    OH-             1.063e-07   9.713e-08    -6.973    -7.013    -0.039     (0)  
    H2O             5.556e+01   9.980e-01     1.745    -0.001     0.000     18.07
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -126.098  -126.098     0.001     (0)  
+   CH4             0.000e+00   0.000e+00  -124.621  -124.621     0.001     (0)  
 C(4)          5.840e-03
    HCO3-           4.704e-03   4.303e-03    -2.328    -2.366    -0.039     (0)  
    CO2             9.958e-04   9.975e-04    -3.002    -3.001     0.001     (0)  
    CaHCO3+         9.933e-05   9.112e-05    -4.003    -4.040    -0.037     (0)  
-   HCO[18O]O-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    HCO2[18O]-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
+   HCO[18O]O-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    HC[18O]O2-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    CaCO3           5.461e-06   5.470e-06    -5.263    -5.262     0.001     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
@@ -32785,9 +32746,9 @@ C(4)          5.840e-03
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaCO2[18O]      3.269e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-   HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HCO[18O]2-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HC[18O]2O-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
+   HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    CO2[18O]-2      1.677e-08   1.175e-08    -7.776    -7.930    -0.155     (0)  
 Ca            2.451e-03
    Ca+2            2.345e-03   1.659e-03    -2.630    -2.780    -0.150     (0)  
@@ -32795,23 +32756,23 @@ Ca            2.451e-03
    CaCO3           5.461e-06   5.470e-06    -5.263    -5.262     0.001     (0)  
    CaH[13C]O3+     1.104e-06   1.013e-06    -5.957    -5.994    -0.037     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    Ca[13C]O3       6.061e-08   6.071e-08    -7.217    -7.217     0.001     (0)  
    CaCO2[18O]      3.269e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-H(0)          0.000e+00
-   H2              0.000e+00   0.000e+00   -40.023   -40.022     0.001     (0)  
-O(0)          9.217e-13
-   O2              4.590e-13   4.598e-13   -12.338   -12.337     0.001     (0)  
-   O[18O]          1.832e-15   1.835e-15   -14.737   -14.736     0.001     (0)  
+H(0)          4.440e-40
+   H2              2.220e-40   2.224e-40   -39.654   -39.653     0.001     (0)  
+O(0)          1.683e-13
+   O2              8.381e-14   8.395e-14   -13.077   -13.076     0.001     (0)  
+   O[18O]          3.344e-16   3.350e-16   -15.476   -15.475     0.001     (0)  
 [13C](-4)     0.000e+00
-   [13C]H4         0.000e+00   0.000e+00  -128.056  -128.056     0.001     (0)  
+   [13C]H4         0.000e+00   0.000e+00  -126.579  -126.578     0.001     (0)  
 [13C](4)      6.482e-05
    H[13C]O3-       5.229e-05   4.783e-05    -4.282    -4.320    -0.039     (0)  
    [13C]O2         1.097e-05   1.099e-05    -4.960    -4.959     0.001     (0)  
    CaH[13C]O3+     1.104e-06   1.013e-06    -5.957    -5.994    -0.037     (0)  
-   H[13C]O[18O]O-   1.043e-07   9.544e-08    -6.982    -7.020    -0.039     (0)  
    H[13C]O2[18O]-   1.043e-07   9.544e-08    -6.982    -7.020    -0.039     (0)  
+   H[13C]O[18O]O-   1.043e-07   9.544e-08    -6.982    -7.020    -0.039     (0)  
    H[13C][18O]O2-   1.043e-07   9.544e-08    -6.982    -7.020    -0.039     (0)  
    Ca[13C]O3       6.061e-08   6.071e-08    -7.217    -7.217     0.001     (0)  
    [13C]O[18O]     4.563e-08   4.571e-08    -7.341    -7.340     0.001     (0)  
@@ -32820,56 +32781,56 @@ O(0)          9.217e-13
    CaH[13C]O[18O]O+   2.203e-09   2.021e-09    -8.657    -8.694    -0.037     (0)  
    CaH[13C][18O]O2+   2.203e-09   2.021e-09    -8.657    -8.694    -0.037     (0)  
    Ca[13C]O2[18O]   3.628e-10   3.634e-10    -9.440    -9.440     0.001     (0)  
-   H[13C][18O]O[18O]-   2.081e-10   1.904e-10    -9.682    -9.720    -0.039     (0)  
-   H[13C][18O]2O-   2.081e-10   1.904e-10    -9.682    -9.720    -0.039     (0)  
    H[13C]O[18O]2-   2.081e-10   1.904e-10    -9.682    -9.720    -0.039     (0)  
+   H[13C][18O]2O-   2.081e-10   1.904e-10    -9.682    -9.720    -0.039     (0)  
+   H[13C][18O]O[18O]-   2.081e-10   1.904e-10    -9.682    -9.720    -0.039     (0)  
    [13C]O2[18O]-2   1.861e-10   1.304e-10    -9.730    -9.885    -0.155     (0)  
 [14C](-4)     0.000e+00
-   [14C]H4         0.000e+00   0.000e+00  -138.589  -138.588     0.001     (0)  
+   [14C]H4         0.000e+00   0.000e+00  -137.112  -137.111     0.001     (0)  
 [14C](4)      1.915e-15
    H[14C]O3-       1.547e-15   1.415e-15   -14.811   -14.849    -0.039     (0)  
    [14C]O2         3.218e-16   3.223e-16   -15.492   -15.492     0.001     (0)  
    CaH[14C]O3+     3.266e-17   2.996e-17   -16.486   -16.523    -0.037     (0)  
-   H[14C][18O]O2-   3.086e-18   2.823e-18   -17.511   -17.549    -0.039     (0)  
-   H[14C]O[18O]O-   3.086e-18   2.823e-18   -17.511   -17.549    -0.039     (0)  
    H[14C]O2[18O]-   3.086e-18   2.823e-18   -17.511   -17.549    -0.039     (0)  
+   H[14C]O[18O]O-   3.086e-18   2.823e-18   -17.511   -17.549    -0.039     (0)  
+   H[14C][18O]O2-   3.086e-18   2.823e-18   -17.511   -17.549    -0.039     (0)  
    Ca[14C]O3       1.790e-18   1.793e-18   -17.747   -17.746     0.001     (0)  
    [14C]O[18O]     1.338e-18   1.340e-18   -17.873   -17.873     0.001     (0)  
    [14C]O3-2       9.185e-19   6.434e-19   -18.037   -18.192    -0.155     (0)  
    CaH[14C]O2[18O]+   6.516e-20   5.977e-20   -19.186   -19.223    -0.037     (0)  
-   CaH[14C][18O]O2+   6.516e-20   5.977e-20   -19.186   -19.223    -0.037     (0)  
    CaH[14C]O[18O]O+   6.516e-20   5.977e-20   -19.186   -19.223    -0.037     (0)  
+   CaH[14C][18O]O2+   6.516e-20   5.977e-20   -19.186   -19.223    -0.037     (0)  
    Ca[14C]O2[18O]   1.072e-20   1.073e-20   -19.970   -19.969     0.001     (0)  
+   H[14C]O[18O]2-   6.157e-21   5.633e-21   -20.211   -20.249    -0.039     (0)  
    H[14C][18O]2O-   6.157e-21   5.633e-21   -20.211   -20.249    -0.039     (0)  
    H[14C][18O]O[18O]-   6.157e-21   5.633e-21   -20.211   -20.249    -0.039     (0)  
-   H[14C]O[18O]2-   6.157e-21   5.633e-21   -20.211   -20.249    -0.039     (0)  
    [14C]O2[18O]-2   5.497e-21   3.851e-21   -20.260   -20.414    -0.155     (0)  
 [18O](-2)     1.109e-01
    H2[18O]         1.108e-01   1.991e-03    -0.955    -2.701    -1.746     (0)  
    HCO2[18O]-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
-   HC[18O]O2-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    HCO[18O]O-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
+   HC[18O]O2-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-[18O](0)      1.835e-15
-   O[18O]          1.832e-15   1.835e-15   -14.737   -14.736     0.001     (0)  
-   [18O]2          1.827e-18   1.830e-18   -17.738   -17.737     0.001     (0)  
+[18O](0)      3.351e-16
+   O[18O]          3.344e-16   3.350e-16   -15.476   -15.475     0.001     (0)  
+   [18O]2          3.336e-19   3.342e-19   -18.477   -18.476     0.001     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
   [13C][18O]2(g)   -8.86    -10.36   -1.50  [13C][18O]2
-  [13C]H4(g)     -125.20   -128.06   -2.86  [13C]H4
+  [13C]H4(g)     -123.72   -126.58   -2.86  [13C]H4
   [13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
   [13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
   [14C][18O]2(g)  -19.39    -20.89   -1.50  [14C][18O]2
-  [14C]H4(g)     -135.73   -138.59   -2.86  [14C]H4
+  [14C]H4(g)     -134.25   -137.11   -2.86  [14C]H4
   [14C]O2(g)      -14.02    -15.49   -1.47  [14C]O2
   [14C]O[18O](g)  -16.40    -18.19   -1.79  [14C]O[18O]
-  [18O]2(g)       -15.45    -17.74   -2.29  [18O]2
+  [18O]2(g)       -16.19    -18.48   -2.29  [18O]2
   C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
   Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
   Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
@@ -32883,14 +32844,14 @@ O(0)          9.217e-13
   CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
   CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
   Calcite          -0.01     -8.49   -8.48  CaCO3
-  CH4(g)         -123.24   -126.10   -2.86  CH4
+  CH4(g)         -121.76   -124.62   -2.86  CH4
   CO2(g)           -1.53     -3.00   -1.47  CO2
   CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-  H2(g)           -36.87    -40.02   -3.15  H2
+  H2(g)           -36.50    -39.65   -3.15  H2
   H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
   H2O(g)           -1.51     -0.00    1.51  H2O
-  O2(g)            -9.45    -12.34   -2.89  O2
-  O[18O](g)       -12.15    -15.04   -2.89  O[18O]
+  O2(g)           -10.18    -13.08   -2.89  O2
+  O[18O](g)       -12.88    -15.78   -2.89  O[18O]
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -32954,7 +32915,7 @@ Calcite                                     7.06e-03
 
      R(18O)              	 1.99519e-03	        -4.9936  permil    
      R(13C)              	 1.11019e-02	        -7.0076  permil    
-     R(14C)              	 3.15137e-13	           26.8  pmc       
+     R(14C)              	 3.15136e-13	           26.8  pmc       
      R(18O) H2O(l)       	 1.99518e-03	        -4.9951  permil    
      R(18O) OH-          	 1.92122e-03	        -41.882  permil    
      R(18O) H3O+         	 2.04132e-03	         18.013  permil    
@@ -32980,12 +32941,12 @@ Calcite                                     7.06e-03
 
 Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
 Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
-Alpha 18O O2(aq)/H2O(l)                           1   -2.2558e-09             0
+Alpha 18O O2(aq)/H2O(l)                           1   -2.2536e-09             0
 Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1   -6.1062e-12             0
+Alpha 18O HCO3-/H2O(l)                            1   -3.6637e-12             0
 Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
 Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1   -1.7006e-09             0
+Alpha 18O CO3-2/H2O(l)                            1   -1.7503e-09             0
 Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
 Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
 Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
@@ -33005,14 +32966,14 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.989      Charge balance
-                                       pe  =  11.454      Adjusted to redox equilibrium
+                                       pe  =  11.294      Adjusted to redox equilibrium
                         Activity of water  =   0.998
                  Ionic strength (mol/kgw)  =   7.138e-03
                        Mass of water (kg)  =   9.971e-01
                  Total alkalinity (eq/kg)  =   4.902e-03
                        Total CO2 (mol/kg)  =   5.840e-03
-                         Temperature (�C)  =  25.00
-                  Electrical balance (eq)  =   3.536e-13
+                         Temperature (°C)  =  25.00
+                  Electrical balance (eq)  =   1.824e-13
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
                                Iterations  =   3
                                   Total H  = 1.110126e+02
@@ -33021,30 +32982,30 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm�/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
    H3O+            1.111e-07   1.027e-07    -6.954    -6.989    -0.034      0.00
    OH-             1.063e-07   9.713e-08    -6.973    -7.013    -0.039     (0)  
    H2O             5.556e+01   9.980e-01     1.745    -0.001     0.000     18.07
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -126.141  -126.141     0.001     (0)  
+   CH4             0.000e+00   0.000e+00  -124.863  -124.862     0.001     (0)  
 C(4)          5.840e-03
    HCO3-           4.704e-03   4.303e-03    -2.328    -2.366    -0.039     (0)  
    CO2             9.958e-04   9.975e-04    -3.002    -3.001     0.001     (0)  
    CaHCO3+         9.933e-05   9.112e-05    -4.003    -4.040    -0.037     (0)  
    HCO2[18O]-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
-   HC[18O]O2-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    HCO[18O]O-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
+   HC[18O]O2-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    CaCO3           5.461e-06   5.470e-06    -5.263    -5.262     0.001     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CO3-2           2.801e-06   1.962e-06    -5.553    -5.707    -0.155     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaCO2[18O]      3.269e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-   HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HCO[18O]2-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HC[18O]2O-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
+   HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    CO2[18O]-2      1.677e-08   1.175e-08    -7.776    -7.930    -0.155     (0)  
 Ca            2.451e-03
    Ca+2            2.345e-03   1.659e-03    -2.630    -2.780    -0.150     (0)  
@@ -33052,81 +33013,81 @@ Ca            2.451e-03
    CaCO3           5.461e-06   5.470e-06    -5.263    -5.262     0.001     (0)  
    CaH[13C]O3+     1.104e-06   1.013e-06    -5.957    -5.994    -0.037     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    Ca[13C]O3       6.063e-08   6.073e-08    -7.217    -7.217     0.001     (0)  
    CaCO2[18O]      3.269e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-H(0)          0.000e+00
-   H2              0.000e+00   0.000e+00   -40.034   -40.033     0.001     (0)  
-O(0)          9.686e-13
-   O2              4.824e-13   4.832e-13   -12.317   -12.316     0.001     (0)  
-   O[18O]          1.925e-15   1.928e-15   -14.716   -14.715     0.001     (0)  
+H(0)          3.864e-40
+   H2              1.932e-40   1.935e-40   -39.714   -39.713     0.001     (0)  
+O(0)          2.223e-13
+   O2              1.107e-13   1.109e-13   -12.956   -12.955     0.001     (0)  
+   O[18O]          4.417e-16   4.424e-16   -15.355   -15.354     0.001     (0)  
 [13C](-4)     0.000e+00
-   [13C]H4         0.000e+00   0.000e+00  -128.099  -128.099     0.001     (0)  
+   [13C]H4         0.000e+00   0.000e+00  -126.821  -126.820     0.001     (0)  
 [13C](4)      6.484e-05
    H[13C]O3-       5.230e-05   4.785e-05    -4.282    -4.320    -0.039     (0)  
    [13C]O2         1.098e-05   1.099e-05    -4.960    -4.959     0.001     (0)  
    CaH[13C]O3+     1.104e-06   1.013e-06    -5.957    -5.994    -0.037     (0)  
    H[13C]O2[18O]-   1.043e-07   9.546e-08    -6.982    -7.020    -0.039     (0)  
-   H[13C][18O]O2-   1.043e-07   9.546e-08    -6.982    -7.020    -0.039     (0)  
    H[13C]O[18O]O-   1.043e-07   9.546e-08    -6.982    -7.020    -0.039     (0)  
+   H[13C][18O]O2-   1.043e-07   9.546e-08    -6.982    -7.020    -0.039     (0)  
    Ca[13C]O3       6.063e-08   6.073e-08    -7.217    -7.217     0.001     (0)  
    [13C]O[18O]     4.564e-08   4.572e-08    -7.341    -7.340     0.001     (0)  
    [13C]O3-2       3.110e-08   2.179e-08    -7.507    -7.662    -0.155     (0)  
+   CaH[13C]O2[18O]+   2.203e-09   2.021e-09    -8.657    -8.694    -0.037     (0)  
    CaH[13C]O[18O]O+   2.203e-09   2.021e-09    -8.657    -8.694    -0.037     (0)  
    CaH[13C][18O]O2+   2.203e-09   2.021e-09    -8.657    -8.694    -0.037     (0)  
-   CaH[13C]O2[18O]+   2.203e-09   2.021e-09    -8.657    -8.694    -0.037     (0)  
    Ca[13C]O2[18O]   3.629e-10   3.635e-10    -9.440    -9.440     0.001     (0)  
-   H[13C][18O]O[18O]-   2.082e-10   1.905e-10    -9.682    -9.720    -0.039     (0)  
-   H[13C][18O]2O-   2.082e-10   1.905e-10    -9.682    -9.720    -0.039     (0)  
    H[13C]O[18O]2-   2.082e-10   1.905e-10    -9.682    -9.720    -0.039     (0)  
+   H[13C][18O]2O-   2.082e-10   1.905e-10    -9.682    -9.720    -0.039     (0)  
+   H[13C][18O]O[18O]-   2.082e-10   1.905e-10    -9.682    -9.720    -0.039     (0)  
    [13C]O2[18O]-2   1.862e-10   1.304e-10    -9.730    -9.885    -0.155     (0)  
 [14C](-4)     0.000e+00
-   [14C]H4         0.000e+00   0.000e+00  -138.649  -138.649     0.001     (0)  
+   [14C]H4         0.000e+00   0.000e+00  -137.371  -137.370     0.001     (0)  
 [14C](4)      1.840e-15
    H[14C]O3-       1.487e-15   1.360e-15   -14.828   -14.866    -0.039     (0)  
    [14C]O2         3.093e-16   3.099e-16   -15.510   -15.509     0.001     (0)  
    CaH[14C]O3+     3.139e-17   2.880e-17   -16.503   -16.541    -0.037     (0)  
-   H[14C][18O]O2-   2.966e-18   2.714e-18   -17.528   -17.566    -0.039     (0)  
-   H[14C]O[18O]O-   2.966e-18   2.714e-18   -17.528   -17.566    -0.039     (0)  
    H[14C]O2[18O]-   2.966e-18   2.714e-18   -17.528   -17.566    -0.039     (0)  
+   H[14C]O[18O]O-   2.966e-18   2.714e-18   -17.528   -17.566    -0.039     (0)  
+   H[14C][18O]O2-   2.966e-18   2.714e-18   -17.528   -17.566    -0.039     (0)  
    Ca[14C]O3       1.721e-18   1.724e-18   -17.764   -17.763     0.001     (0)  
    [14C]O[18O]     1.286e-18   1.288e-18   -17.891   -17.890     0.001     (0)  
    [14C]O3-2       8.829e-19   6.185e-19   -18.054   -18.209    -0.155     (0)  
    CaH[14C]O2[18O]+   6.264e-20   5.746e-20   -19.203   -19.241    -0.037     (0)  
-   CaH[14C][18O]O2+   6.264e-20   5.746e-20   -19.203   -19.241    -0.037     (0)  
    CaH[14C]O[18O]O+   6.264e-20   5.746e-20   -19.203   -19.241    -0.037     (0)  
+   CaH[14C][18O]O2+   6.264e-20   5.746e-20   -19.203   -19.241    -0.037     (0)  
    Ca[14C]O2[18O]   1.030e-20   1.032e-20   -19.987   -19.986     0.001     (0)  
-   H[14C][18O]O[18O]-   5.918e-21   5.414e-21   -20.228   -20.266    -0.039     (0)  
    H[14C]O[18O]2-   5.918e-21   5.414e-21   -20.228   -20.266    -0.039     (0)  
    H[14C][18O]2O-   5.918e-21   5.414e-21   -20.228   -20.266    -0.039     (0)  
+   H[14C][18O]O[18O]-   5.918e-21   5.414e-21   -20.228   -20.266    -0.039     (0)  
    [14C]O2[18O]-2   5.284e-21   3.702e-21   -20.277   -20.432    -0.155     (0)  
 [18O](-2)     1.109e-01
    H2[18O]         1.108e-01   1.991e-03    -0.955    -2.701    -1.746     (0)  
    HCO2[18O]-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
-   HC[18O]O2-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    HCO[18O]O-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
+   HC[18O]O2-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-[18O](0)      1.929e-15
-   O[18O]          1.925e-15   1.928e-15   -14.716   -14.715     0.001     (0)  
-   [18O]2          1.920e-18   1.923e-18   -17.717   -17.716     0.001     (0)  
+   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+[18O](0)      4.426e-16
+   O[18O]          4.417e-16   4.424e-16   -15.355   -15.354     0.001     (0)  
+   [18O]2          4.406e-19   4.413e-19   -18.356   -18.355     0.001     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
   [13C][18O]2(g)   -8.86    -10.36   -1.50  [13C][18O]2
-  [13C]H4(g)     -125.24   -128.10   -2.86  [13C]H4
+  [13C]H4(g)     -123.96   -126.82   -2.86  [13C]H4
   [13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
   [13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
   [14C][18O]2(g)  -19.41    -20.91   -1.50  [14C][18O]2
-  [14C]H4(g)     -135.79   -138.65   -2.86  [14C]H4
+  [14C]H4(g)     -134.51   -137.37   -2.86  [14C]H4
   [14C]O2(g)      -14.04    -15.51   -1.47  [14C]O2
   [14C]O[18O](g)  -16.42    -18.21   -1.79  [14C]O[18O]
-  [18O]2(g)       -15.43    -17.72   -2.29  [18O]2
+  [18O]2(g)       -16.06    -18.36   -2.29  [18O]2
   C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
   Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
   Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
@@ -33140,14 +33101,14 @@ O(0)          9.686e-13
   CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
   CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
   Calcite          -0.01     -8.49   -8.48  CaCO3
-  CH4(g)         -123.28   -126.14   -2.86  CH4
+  CH4(g)         -122.00   -124.86   -2.86  CH4
   CO2(g)           -1.53     -3.00   -1.47  CO2
   CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-  H2(g)           -36.88    -40.03   -3.15  H2
+  H2(g)           -36.56    -39.71   -3.15  H2
   H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
   H2O(g)           -1.51     -0.00    1.51  H2O
-  O2(g)            -9.42    -12.32   -2.89  O2
-  O[18O](g)       -12.12    -15.02   -2.89  O[18O]
+  O2(g)           -10.06    -12.96   -2.89  O2
+  O[18O](g)       -12.76    -15.66   -2.89  O[18O]
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -33237,12 +33198,12 @@ Calcite                                     7.56e-03
 
 Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
 Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
-Alpha 18O O2(aq)/H2O(l)                           1   -2.2627e-09             0
+Alpha 18O O2(aq)/H2O(l)                           1   -2.2589e-09             0
 Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1   -4.3299e-12             0
+Alpha 18O HCO3-/H2O(l)                            1   -4.5519e-12             0
 Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
 Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1   -1.6768e-09             0
+Alpha 18O CO3-2/H2O(l)                            1   -1.6561e-09             0
 Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
 Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
 Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
@@ -33262,14 +33223,14 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.989      Charge balance
-                                       pe  =  11.456      Adjusted to redox equilibrium
+                                       pe  =  11.302      Adjusted to redox equilibrium
                         Activity of water  =   0.998
                  Ionic strength (mol/kgw)  =   7.138e-03
                        Mass of water (kg)  =   9.971e-01
                  Total alkalinity (eq/kg)  =   4.902e-03
                        Total CO2 (mol/kg)  =   5.840e-03
-                         Temperature (�C)  =  25.00
-                  Electrical balance (eq)  =   3.536e-13
+                         Temperature (°C)  =  25.00
+                  Electrical balance (eq)  =   1.823e-13
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
                                Iterations  =   3
                                   Total H  = 1.110126e+02
@@ -33278,20 +33239,20 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm�/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
    H3O+            1.111e-07   1.027e-07    -6.954    -6.989    -0.034      0.00
    OH-             1.063e-07   9.713e-08    -6.973    -7.013    -0.039     (0)  
    H2O             5.556e+01   9.980e-01     1.745    -0.001     0.000     18.07
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -126.156  -126.155     0.001     (0)  
+   CH4             0.000e+00   0.000e+00  -124.924  -124.924     0.001     (0)  
 C(4)          5.840e-03
    HCO3-           4.704e-03   4.303e-03    -2.328    -2.366    -0.039     (0)  
    CO2             9.958e-04   9.975e-04    -3.002    -3.001     0.001     (0)  
    CaHCO3+         9.933e-05   9.112e-05    -4.003    -4.040    -0.037     (0)  
-   HC[18O]O2-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    HCO2[18O]-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
+   HCO[18O]O-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
+   HC[18O]O2-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    CaCO3           5.461e-06   5.470e-06    -5.263    -5.262     0.001     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CO3-2           2.801e-06   1.962e-06    -5.553    -5.707    -0.155     (0)  
@@ -33299,9 +33260,9 @@ C(4)          5.840e-03
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaCO2[18O]      3.269e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-   HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HCO[18O]2-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HC[18O]2O-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
+   HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    CO2[18O]-2      1.677e-08   1.175e-08    -7.776    -7.930    -0.155     (0)  
 Ca            2.451e-03
    Ca+2            2.345e-03   1.659e-03    -2.630    -2.780    -0.150     (0)  
@@ -33309,50 +33270,50 @@ Ca            2.451e-03
    CaCO3           5.461e-06   5.470e-06    -5.263    -5.262     0.001     (0)  
    CaH[13C]O3+     1.105e-06   1.013e-06    -5.957    -5.994    -0.037     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    Ca[13C]O3       6.064e-08   6.074e-08    -7.217    -7.217     0.001     (0)  
    CaCO2[18O]      3.269e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-H(0)          0.000e+00
-   H2              0.000e+00   0.000e+00   -40.037   -40.037     0.001     (0)  
-O(0)          9.849e-13
-   O2              4.905e-13   4.913e-13   -12.309   -12.309     0.001     (0)  
-   O[18O]          1.957e-15   1.960e-15   -14.708   -14.708     0.001     (0)  
+H(0)          3.730e-40
+   H2              1.865e-40   1.868e-40   -39.729   -39.729     0.001     (0)  
+O(0)          2.386e-13
+   O2              1.188e-13   1.190e-13   -12.925   -12.924     0.001     (0)  
+   O[18O]          4.741e-16   4.749e-16   -15.324   -15.323     0.001     (0)  
 [13C](-4)     0.000e+00
-   [13C]H4         0.000e+00   0.000e+00  -128.114  -128.113     0.001     (0)  
+   [13C]H4         0.000e+00   0.000e+00  -126.882  -126.881     0.001     (0)  
 [13C](4)      6.485e-05
    H[13C]O3-       5.231e-05   4.786e-05    -4.281    -4.320    -0.039     (0)  
    [13C]O2         1.098e-05   1.100e-05    -4.959    -4.959     0.001     (0)  
    CaH[13C]O3+     1.105e-06   1.013e-06    -5.957    -5.994    -0.037     (0)  
-   H[13C][18O]O2-   1.044e-07   9.548e-08    -6.981    -7.020    -0.039     (0)  
-   H[13C]O[18O]O-   1.044e-07   9.548e-08    -6.981    -7.020    -0.039     (0)  
    H[13C]O2[18O]-   1.044e-07   9.548e-08    -6.981    -7.020    -0.039     (0)  
+   H[13C]O[18O]O-   1.044e-07   9.548e-08    -6.981    -7.020    -0.039     (0)  
+   H[13C][18O]O2-   1.044e-07   9.548e-08    -6.981    -7.020    -0.039     (0)  
    Ca[13C]O3       6.064e-08   6.074e-08    -7.217    -7.217     0.001     (0)  
    [13C]O[18O]     4.565e-08   4.573e-08    -7.341    -7.340     0.001     (0)  
    [13C]O3-2       3.111e-08   2.179e-08    -7.507    -7.662    -0.155     (0)  
-   CaH[13C][18O]O2+   2.204e-09   2.022e-09    -8.657    -8.694    -0.037     (0)  
    CaH[13C]O2[18O]+   2.204e-09   2.022e-09    -8.657    -8.694    -0.037     (0)  
    CaH[13C]O[18O]O+   2.204e-09   2.022e-09    -8.657    -8.694    -0.037     (0)  
+   CaH[13C][18O]O2+   2.204e-09   2.022e-09    -8.657    -8.694    -0.037     (0)  
    Ca[13C]O2[18O]   3.630e-10   3.636e-10    -9.440    -9.439     0.001     (0)  
-   H[13C][18O]O[18O]-   2.082e-10   1.905e-10    -9.681    -9.720    -0.039     (0)  
-   H[13C][18O]2O-   2.082e-10   1.905e-10    -9.681    -9.720    -0.039     (0)  
    H[13C]O[18O]2-   2.082e-10   1.905e-10    -9.681    -9.720    -0.039     (0)  
+   H[13C][18O]2O-   2.082e-10   1.905e-10    -9.681    -9.720    -0.039     (0)  
+   H[13C][18O]O[18O]-   2.082e-10   1.905e-10    -9.681    -9.720    -0.039     (0)  
    [13C]O2[18O]-2   1.862e-10   1.304e-10    -9.730    -9.885    -0.155     (0)  
 [14C](-4)     0.000e+00
-   [14C]H4         0.000e+00   0.000e+00  -138.680  -138.680     0.001     (0)  
+   [14C]H4         0.000e+00   0.000e+00  -137.449  -137.448     0.001     (0)  
 [14C](4)      1.772e-15
    H[14C]O3-       1.431e-15   1.309e-15   -14.844   -14.883    -0.039     (0)  
    [14C]O2         2.978e-16   2.983e-16   -15.526   -15.525     0.001     (0)  
    CaH[14C]O3+     3.022e-17   2.772e-17   -16.520   -16.557    -0.037     (0)  
-   H[14C][18O]O2-   2.856e-18   2.612e-18   -17.544   -17.583    -0.039     (0)  
-   H[14C]O[18O]O-   2.856e-18   2.612e-18   -17.544   -17.583    -0.039     (0)  
    H[14C]O2[18O]-   2.856e-18   2.612e-18   -17.544   -17.583    -0.039     (0)  
+   H[14C]O[18O]O-   2.856e-18   2.612e-18   -17.544   -17.583    -0.039     (0)  
+   H[14C][18O]O2-   2.856e-18   2.612e-18   -17.544   -17.583    -0.039     (0)  
    Ca[14C]O3       1.657e-18   1.660e-18   -17.781   -17.780     0.001     (0)  
    [14C]O[18O]     1.238e-18   1.240e-18   -17.907   -17.906     0.001     (0)  
    [14C]O3-2       8.499e-19   5.954e-19   -18.071   -18.225    -0.155     (0)  
    CaH[14C]O2[18O]+   6.030e-20   5.532e-20   -19.220   -19.257    -0.037     (0)  
-   CaH[14C][18O]O2+   6.030e-20   5.532e-20   -19.220   -19.257    -0.037     (0)  
    CaH[14C]O[18O]O+   6.030e-20   5.532e-20   -19.220   -19.257    -0.037     (0)  
+   CaH[14C][18O]O2+   6.030e-20   5.532e-20   -19.220   -19.257    -0.037     (0)  
    Ca[14C]O2[18O]   9.917e-21   9.933e-21   -20.004   -20.003     0.001     (0)  
    H[14C]O[18O]2-   5.697e-21   5.212e-21   -20.244   -20.283    -0.039     (0)  
    H[14C][18O]2O-   5.697e-21   5.212e-21   -20.244   -20.283    -0.039     (0)  
@@ -33361,29 +33322,29 @@ O(0)          9.849e-13
 [18O](-2)     1.109e-01
    H2[18O]         1.108e-01   1.991e-03    -0.955    -2.701    -1.746     (0)  
    HCO2[18O]-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
-   HC[18O]O2-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    HCO[18O]O-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
+   HC[18O]O2-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-[18O](0)      1.961e-15
-   O[18O]          1.957e-15   1.960e-15   -14.708   -14.708     0.001     (0)  
-   [18O]2          1.953e-18   1.956e-18   -17.709   -17.709     0.001     (0)  
+[18O](0)      4.750e-16
+   O[18O]          4.741e-16   4.749e-16   -15.324   -15.323     0.001     (0)  
+   [18O]2          4.729e-19   4.737e-19   -18.325   -18.324     0.001     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
   [13C][18O]2(g)   -8.86    -10.36   -1.50  [13C][18O]2
-  [13C]H4(g)     -125.25   -128.11   -2.86  [13C]H4
+  [13C]H4(g)     -124.02   -126.88   -2.86  [13C]H4
   [13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
   [13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
   [14C][18O]2(g)  -19.42    -20.93   -1.50  [14C][18O]2
-  [14C]H4(g)     -135.82   -138.68   -2.86  [14C]H4
+  [14C]H4(g)     -134.59   -137.45   -2.86  [14C]H4
   [14C]O2(g)      -14.06    -15.53   -1.47  [14C]O2
   [14C]O[18O](g)  -16.44    -18.23   -1.79  [14C]O[18O]
-  [18O]2(g)       -15.42    -17.71   -2.29  [18O]2
+  [18O]2(g)       -16.03    -18.32   -2.29  [18O]2
   C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
   Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
   Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
@@ -33397,14 +33358,14 @@ O(0)          9.849e-13
   CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
   CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
   Calcite          -0.01     -8.49   -8.48  CaCO3
-  CH4(g)         -123.30   -126.16   -2.86  CH4
+  CH4(g)         -122.06   -124.92   -2.86  CH4
   CO2(g)           -1.53     -3.00   -1.47  CO2
   CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-  H2(g)           -36.89    -40.04   -3.15  H2
+  H2(g)           -36.58    -39.73   -3.15  H2
   H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
   H2O(g)           -1.51     -0.00    1.51  H2O
-  O2(g)            -9.42    -12.31   -2.89  O2
-  O[18O](g)       -12.12    -15.01   -2.89  O[18O]
+  O2(g)           -10.03    -12.92   -2.89  O2
+  O[18O](g)       -12.73    -15.62   -2.89  O[18O]
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -33478,7 +33439,7 @@ Calcite                                     8.06e-03
      R(18O) CO2(aq)      	 2.07915e-03	         36.879  permil    
      R(18O) HCO3-        	 1.99518e-03	        -4.9948  permil    
      R(13C) HCO3-        	 1.11228e-02	        -5.1328  permil    
-     R(14C) HCO3-        	 2.93336e-13	         24.946  pmc       
+     R(14C) HCO3-        	 2.93335e-13	         24.946  pmc       
      R(18O) CO3-2        	 1.99518e-03	        -4.9948  permil    
      R(13C) CO3-2        	 1.11069e-02	        -6.5605  permil    
      R(14C) CO3-2        	 2.92494e-13	         24.874  pmc       
@@ -33494,12 +33455,12 @@ Calcite                                     8.06e-03
 
 Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
 Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
-Alpha 18O O2(aq)/H2O(l)                           1    -2.228e-09             0
+Alpha 18O O2(aq)/H2O(l)                           1   -2.2575e-09             0
 Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1   -2.5535e-12             0
+Alpha 18O HCO3-/H2O(l)                            1   -7.6605e-12             0
 Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
 Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1   -1.7665e-09             0
+Alpha 18O CO3-2/H2O(l)                            1   -1.6124e-09             0
 Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
 Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
 Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
@@ -33519,14 +33480,14 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.989      Charge balance
-                                       pe  =  11.455      Adjusted to redox equilibrium
+                                       pe  =  11.296      Adjusted to redox equilibrium
                         Activity of water  =   0.998
                  Ionic strength (mol/kgw)  =   7.138e-03
                        Mass of water (kg)  =   9.971e-01
                  Total alkalinity (eq/kg)  =   4.902e-03
                        Total CO2 (mol/kg)  =   5.840e-03
-                         Temperature (�C)  =  25.00
-                  Electrical balance (eq)  =   3.536e-13
+                         Temperature (°C)  =  25.00
+                  Electrical balance (eq)  =   1.823e-13
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
                                Iterations  =   3
                                   Total H  = 1.110126e+02
@@ -33535,30 +33496,30 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm�/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
    H3O+            1.111e-07   1.027e-07    -6.954    -6.989    -0.034      0.00
    OH-             1.063e-07   9.713e-08    -6.973    -7.013    -0.039     (0)  
    H2O             5.556e+01   9.980e-01     1.745    -0.001     0.000     18.07
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -126.152  -126.152     0.001     (0)  
+   CH4             0.000e+00   0.000e+00  -124.882  -124.881     0.001     (0)  
 C(4)          5.840e-03
    HCO3-           4.704e-03   4.303e-03    -2.328    -2.366    -0.039     (0)  
    CO2             9.958e-04   9.975e-04    -3.002    -3.001     0.001     (0)  
    CaHCO3+         9.933e-05   9.112e-05    -4.003    -4.040    -0.037     (0)  
-   HCO[18O]O-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    HCO2[18O]-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
+   HCO[18O]O-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    HC[18O]O2-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    CaCO3           5.461e-06   5.470e-06    -5.263    -5.262     0.001     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CO3-2           2.801e-06   1.962e-06    -5.553    -5.707    -0.155     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaCO2[18O]      3.269e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-   HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HCO[18O]2-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HC[18O]2O-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
+   HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    CO2[18O]-2      1.677e-08   1.175e-08    -7.776    -7.930    -0.155     (0)  
 Ca            2.451e-03
    Ca+2            2.345e-03   1.659e-03    -2.630    -2.780    -0.150     (0)  
@@ -33566,23 +33527,23 @@ Ca            2.451e-03
    CaCO3           5.461e-06   5.470e-06    -5.263    -5.262     0.001     (0)  
    CaH[13C]O3+     1.105e-06   1.013e-06    -5.957    -5.994    -0.037     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    Ca[13C]O3       6.065e-08   6.075e-08    -7.217    -7.216     0.001     (0)  
    CaCO2[18O]      3.269e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-H(0)          0.000e+00
-   H2              0.000e+00   0.000e+00   -40.036   -40.036     0.001     (0)  
-O(0)          9.807e-13
-   O2              4.884e-13   4.892e-13   -12.311   -12.310     0.001     (0)  
-   O[18O]          1.949e-15   1.952e-15   -14.710   -14.709     0.001     (0)  
+H(0)          3.822e-40
+   H2              1.911e-40   1.914e-40   -39.719   -39.718     0.001     (0)  
+O(0)          2.271e-13
+   O2              1.131e-13   1.133e-13   -12.946   -12.946     0.001     (0)  
+   O[18O]          4.514e-16   4.521e-16   -15.345   -15.345     0.001     (0)  
 [13C](-4)     0.000e+00
-   [13C]H4         0.000e+00   0.000e+00  -128.110  -128.109     0.001     (0)  
+   [13C]H4         0.000e+00   0.000e+00  -126.839  -126.839     0.001     (0)  
 [13C](4)      6.486e-05
    H[13C]O3-       5.232e-05   4.786e-05    -4.281    -4.320    -0.039     (0)  
    [13C]O2         1.098e-05   1.100e-05    -4.959    -4.959     0.001     (0)  
    CaH[13C]O3+     1.105e-06   1.013e-06    -5.957    -5.994    -0.037     (0)  
-   H[13C]O[18O]O-   1.044e-07   9.550e-08    -6.981    -7.020    -0.039     (0)  
    H[13C]O2[18O]-   1.044e-07   9.550e-08    -6.981    -7.020    -0.039     (0)  
+   H[13C]O[18O]O-   1.044e-07   9.550e-08    -6.981    -7.020    -0.039     (0)  
    H[13C][18O]O2-   1.044e-07   9.550e-08    -6.981    -7.020    -0.039     (0)  
    Ca[13C]O3       6.065e-08   6.075e-08    -7.217    -7.216     0.001     (0)  
    [13C]O[18O]     4.566e-08   4.574e-08    -7.340    -7.340     0.001     (0)  
@@ -33591,56 +33552,56 @@ O(0)          9.807e-13
    CaH[13C]O[18O]O+   2.204e-09   2.022e-09    -8.657    -8.694    -0.037     (0)  
    CaH[13C][18O]O2+   2.204e-09   2.022e-09    -8.657    -8.694    -0.037     (0)  
    Ca[13C]O2[18O]   3.630e-10   3.636e-10    -9.440    -9.439     0.001     (0)  
-   H[13C][18O]O[18O]-   2.083e-10   1.905e-10    -9.681    -9.720    -0.039     (0)  
-   H[13C][18O]2O-   2.083e-10   1.905e-10    -9.681    -9.720    -0.039     (0)  
    H[13C]O[18O]2-   2.083e-10   1.905e-10    -9.681    -9.720    -0.039     (0)  
+   H[13C][18O]2O-   2.083e-10   1.905e-10    -9.681    -9.720    -0.039     (0)  
+   H[13C][18O]O[18O]-   2.083e-10   1.905e-10    -9.681    -9.720    -0.039     (0)  
    [13C]O2[18O]-2   1.862e-10   1.305e-10    -9.730    -9.885    -0.155     (0)  
 [14C](-4)     0.000e+00
-   [14C]H4         0.000e+00   0.000e+00  -138.692  -138.692     0.001     (0)  
+   [14C]H4         0.000e+00   0.000e+00  -137.422  -137.421     0.001     (0)  
 [14C](4)      1.708e-15
    H[14C]O3-       1.380e-15   1.262e-15   -14.860   -14.899    -0.039     (0)  
    [14C]O2         2.871e-16   2.876e-16   -15.542   -15.541     0.001     (0)  
    CaH[14C]O3+     2.914e-17   2.673e-17   -16.536   -16.573    -0.037     (0)  
-   H[14C][18O]O2-   2.753e-18   2.519e-18   -17.560   -17.599    -0.039     (0)  
-   H[14C]O[18O]O-   2.753e-18   2.519e-18   -17.560   -17.599    -0.039     (0)  
    H[14C]O2[18O]-   2.753e-18   2.519e-18   -17.560   -17.599    -0.039     (0)  
+   H[14C]O[18O]O-   2.753e-18   2.519e-18   -17.560   -17.599    -0.039     (0)  
+   H[14C][18O]O2-   2.753e-18   2.519e-18   -17.560   -17.599    -0.039     (0)  
    Ca[14C]O3       1.597e-18   1.600e-18   -17.797   -17.796     0.001     (0)  
    [14C]O[18O]     1.194e-18   1.196e-18   -17.923   -17.922     0.001     (0)  
    [14C]O3-2       8.194e-19   5.740e-19   -18.087   -18.241    -0.155     (0)  
    CaH[14C]O2[18O]+   5.813e-20   5.333e-20   -19.236   -19.273    -0.037     (0)  
-   CaH[14C][18O]O2+   5.813e-20   5.333e-20   -19.236   -19.273    -0.037     (0)  
    CaH[14C]O[18O]O+   5.813e-20   5.333e-20   -19.236   -19.273    -0.037     (0)  
+   CaH[14C][18O]O2+   5.813e-20   5.333e-20   -19.236   -19.273    -0.037     (0)  
    Ca[14C]O2[18O]   9.560e-21   9.576e-21   -20.020   -20.019     0.001     (0)  
+   H[14C]O[18O]2-   5.492e-21   5.025e-21   -20.260   -20.299    -0.039     (0)  
    H[14C][18O]2O-   5.492e-21   5.025e-21   -20.260   -20.299    -0.039     (0)  
    H[14C][18O]O[18O]-   5.492e-21   5.025e-21   -20.260   -20.299    -0.039     (0)  
-   H[14C]O[18O]2-   5.492e-21   5.025e-21   -20.260   -20.299    -0.039     (0)  
    [14C]O2[18O]-2   4.904e-21   3.436e-21   -20.309   -20.464    -0.155     (0)  
 [18O](-2)     1.109e-01
    H2[18O]         1.108e-01   1.991e-03    -0.955    -2.701    -1.746     (0)  
    HCO2[18O]-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
-   HC[18O]O2-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    HCO[18O]O-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
+   HC[18O]O2-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-[18O](0)      1.953e-15
-   O[18O]          1.949e-15   1.952e-15   -14.710   -14.709     0.001     (0)  
-   [18O]2          1.944e-18   1.947e-18   -17.711   -17.711     0.001     (0)  
+   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+[18O](0)      4.523e-16
+   O[18O]          4.514e-16   4.521e-16   -15.345   -15.345     0.001     (0)  
+   [18O]2          4.503e-19   4.510e-19   -18.346   -18.346     0.001     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
   [13C][18O]2(g)   -8.86    -10.36   -1.50  [13C][18O]2
-  [13C]H4(g)     -125.25   -128.11   -2.86  [13C]H4
+  [13C]H4(g)     -123.98   -126.84   -2.86  [13C]H4
   [13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
   [13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
   [14C][18O]2(g)  -19.44    -20.94   -1.50  [14C][18O]2
-  [14C]H4(g)     -135.83   -138.69   -2.86  [14C]H4
+  [14C]H4(g)     -134.56   -137.42   -2.86  [14C]H4
   [14C]O2(g)      -14.07    -15.54   -1.47  [14C]O2
   [14C]O[18O](g)  -16.45    -18.24   -1.79  [14C]O[18O]
-  [18O]2(g)       -15.42    -17.71   -2.29  [18O]2
+  [18O]2(g)       -16.06    -18.35   -2.29  [18O]2
   C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
   Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
   Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
@@ -33654,14 +33615,14 @@ O(0)          9.807e-13
   CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
   CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
   Calcite          -0.01     -8.49   -8.48  CaCO3
-  CH4(g)         -123.29   -126.15   -2.86  CH4
+  CH4(g)         -122.02   -124.88   -2.86  CH4
   CO2(g)           -1.53     -3.00   -1.47  CO2
   CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-  H2(g)           -36.89    -40.04   -3.15  H2
+  H2(g)           -36.57    -39.72   -3.15  H2
   H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
   H2O(g)           -1.51     -0.00    1.51  H2O
-  O2(g)            -9.42    -12.31   -2.89  O2
-  O[18O](g)       -12.12    -15.01   -2.89  O[18O]
+  O2(g)           -10.05    -12.95   -2.89  O2
+  O[18O](g)       -12.75    -15.65   -2.89  O[18O]
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -33751,12 +33712,12 @@ Calcite                                     8.56e-03
 
 Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
 Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
-Alpha 18O O2(aq)/H2O(l)                           1   -2.2521e-09             0
+Alpha 18O O2(aq)/H2O(l)                           1   -2.2502e-09             0
 Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1   -5.8842e-12             0
+Alpha 18O HCO3-/H2O(l)                            1   -4.1078e-12             0
 Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
 Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1   -1.5802e-09             0
+Alpha 18O CO3-2/H2O(l)                            1   -1.5609e-09             0
 Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
 Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
 Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
@@ -33776,14 +33737,14 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.989      Charge balance
-                                       pe  =  11.457      Adjusted to redox equilibrium
+                                       pe  =  11.304      Adjusted to redox equilibrium
                         Activity of water  =   0.998
                  Ionic strength (mol/kgw)  =   7.138e-03
                        Mass of water (kg)  =   9.971e-01
                  Total alkalinity (eq/kg)  =   4.902e-03
                        Total CO2 (mol/kg)  =   5.840e-03
-                         Temperature (�C)  =  25.00
-                  Electrical balance (eq)  =   3.536e-13
+                         Temperature (°C)  =  25.00
+                  Electrical balance (eq)  =   1.823e-13
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
                                Iterations  =   3
                                   Total H  = 1.110126e+02
@@ -33792,20 +33753,20 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm�/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
    H3O+            1.111e-07   1.027e-07    -6.954    -6.989    -0.034      0.00
    OH-             1.063e-07   9.713e-08    -6.973    -7.013    -0.039     (0)  
    H2O             5.556e+01   9.980e-01     1.745    -0.001     0.000     18.07
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -126.167  -126.166     0.001     (0)  
+   CH4             0.000e+00   0.000e+00  -124.943  -124.942     0.001     (0)  
 C(4)          5.840e-03
    HCO3-           4.704e-03   4.303e-03    -2.328    -2.366    -0.039     (0)  
    CO2             9.958e-04   9.975e-04    -3.002    -3.001     0.001     (0)  
    CaHCO3+         9.933e-05   9.112e-05    -4.003    -4.040    -0.037     (0)  
    HCO2[18O]-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
-   HC[18O]O2-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    HCO[18O]O-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
+   HC[18O]O2-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    CaCO3           5.461e-06   5.470e-06    -5.263    -5.262     0.001     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CO3-2           2.801e-06   1.962e-06    -5.553    -5.707    -0.155     (0)  
@@ -33813,9 +33774,9 @@ C(4)          5.840e-03
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaCO2[18O]      3.269e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-   HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HCO[18O]2-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HC[18O]2O-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
+   HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    CO2[18O]-2      1.677e-08   1.175e-08    -7.776    -7.930    -0.155     (0)  
 Ca            2.451e-03
    Ca+2            2.345e-03   1.659e-03    -2.630    -2.780    -0.150     (0)  
@@ -33823,81 +33784,81 @@ Ca            2.451e-03
    CaCO3           5.461e-06   5.470e-06    -5.263    -5.262     0.001     (0)  
    CaH[13C]O3+     1.105e-06   1.014e-06    -5.957    -5.994    -0.037     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    Ca[13C]O3       6.066e-08   6.076e-08    -7.217    -7.216     0.001     (0)  
    CaCO2[18O]      3.269e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-H(0)          0.000e+00
-   H2              0.000e+00   0.000e+00   -40.040   -40.039     0.001     (0)  
-O(0)          9.973e-13
-   O2              4.967e-13   4.975e-13   -12.304   -12.303     0.001     (0)  
-   O[18O]          1.982e-15   1.985e-15   -14.703   -14.702     0.001     (0)  
+H(0)          3.690e-40
+   H2              1.845e-40   1.848e-40   -39.734   -39.733     0.001     (0)  
+O(0)          2.438e-13
+   O2              1.214e-13   1.216e-13   -12.916   -12.915     0.001     (0)  
+   O[18O]          4.844e-16   4.852e-16   -15.315   -15.314     0.001     (0)  
 [13C](-4)     0.000e+00
-   [13C]H4         0.000e+00   0.000e+00  -128.124  -128.124     0.001     (0)  
+   [13C]H4         0.000e+00   0.000e+00  -126.901  -126.900     0.001     (0)  
 [13C](4)      6.487e-05
    H[13C]O3-       5.233e-05   4.787e-05    -4.281    -4.320    -0.039     (0)  
    [13C]O2         1.098e-05   1.100e-05    -4.959    -4.959     0.001     (0)  
    CaH[13C]O3+     1.105e-06   1.014e-06    -5.957    -5.994    -0.037     (0)  
    H[13C]O2[18O]-   1.044e-07   9.552e-08    -6.981    -7.020    -0.039     (0)  
-   H[13C][18O]O2-   1.044e-07   9.552e-08    -6.981    -7.020    -0.039     (0)  
    H[13C]O[18O]O-   1.044e-07   9.552e-08    -6.981    -7.020    -0.039     (0)  
+   H[13C][18O]O2-   1.044e-07   9.552e-08    -6.981    -7.020    -0.039     (0)  
    Ca[13C]O3       6.066e-08   6.076e-08    -7.217    -7.216     0.001     (0)  
    [13C]O[18O]     4.567e-08   4.575e-08    -7.340    -7.340     0.001     (0)  
    [13C]O3-2       3.112e-08   2.180e-08    -7.507    -7.662    -0.155     (0)  
+   CaH[13C]O2[18O]+   2.205e-09   2.022e-09    -8.657    -8.694    -0.037     (0)  
    CaH[13C]O[18O]O+   2.205e-09   2.022e-09    -8.657    -8.694    -0.037     (0)  
    CaH[13C][18O]O2+   2.205e-09   2.022e-09    -8.657    -8.694    -0.037     (0)  
-   CaH[13C]O2[18O]+   2.205e-09   2.022e-09    -8.657    -8.694    -0.037     (0)  
    Ca[13C]O2[18O]   3.631e-10   3.637e-10    -9.440    -9.439     0.001     (0)  
-   H[13C][18O]O[18O]-   2.083e-10   1.906e-10    -9.681    -9.720    -0.039     (0)  
-   H[13C][18O]2O-   2.083e-10   1.906e-10    -9.681    -9.720    -0.039     (0)  
    H[13C]O[18O]2-   2.083e-10   1.906e-10    -9.681    -9.720    -0.039     (0)  
+   H[13C][18O]2O-   2.083e-10   1.906e-10    -9.681    -9.720    -0.039     (0)  
+   H[13C][18O]O[18O]-   2.083e-10   1.906e-10    -9.681    -9.720    -0.039     (0)  
    [13C]O2[18O]-2   1.863e-10   1.305e-10    -9.730    -9.884    -0.155     (0)  
 [14C](-4)     0.000e+00
-   [14C]H4         0.000e+00   0.000e+00  -138.722  -138.722     0.001     (0)  
+   [14C]H4         0.000e+00   0.000e+00  -137.499  -137.498     0.001     (0)  
 [14C](4)      1.649e-15
    H[14C]O3-       1.332e-15   1.218e-15   -14.876   -14.914    -0.039     (0)  
    [14C]O2         2.771e-16   2.776e-16   -15.557   -15.557     0.001     (0)  
    CaH[14C]O3+     2.812e-17   2.580e-17   -16.551   -16.588    -0.037     (0)  
-   H[14C][18O]O2-   2.657e-18   2.431e-18   -17.576   -17.614    -0.039     (0)  
-   H[14C]O[18O]O-   2.657e-18   2.431e-18   -17.576   -17.614    -0.039     (0)  
    H[14C]O2[18O]-   2.657e-18   2.431e-18   -17.576   -17.614    -0.039     (0)  
+   H[14C]O[18O]O-   2.657e-18   2.431e-18   -17.576   -17.614    -0.039     (0)  
+   H[14C][18O]O2-   2.657e-18   2.431e-18   -17.576   -17.614    -0.039     (0)  
    Ca[14C]O3       1.542e-18   1.544e-18   -17.812   -17.811     0.001     (0)  
    [14C]O[18O]     1.152e-18   1.154e-18   -17.938   -17.938     0.001     (0)  
    [14C]O3-2       7.909e-19   5.541e-19   -18.102   -18.256    -0.155     (0)  
    CaH[14C]O2[18O]+   5.611e-20   5.147e-20   -19.251   -19.288    -0.037     (0)  
-   CaH[14C][18O]O2+   5.611e-20   5.147e-20   -19.251   -19.288    -0.037     (0)  
    CaH[14C]O[18O]O+   5.611e-20   5.147e-20   -19.251   -19.288    -0.037     (0)  
+   CaH[14C][18O]O2+   5.611e-20   5.147e-20   -19.251   -19.288    -0.037     (0)  
    Ca[14C]O2[18O]   9.229e-21   9.244e-21   -20.035   -20.034     0.001     (0)  
-   H[14C][18O]O[18O]-   5.302e-21   4.850e-21   -20.276   -20.314    -0.039     (0)  
    H[14C]O[18O]2-   5.302e-21   4.850e-21   -20.276   -20.314    -0.039     (0)  
    H[14C][18O]2O-   5.302e-21   4.850e-21   -20.276   -20.314    -0.039     (0)  
+   H[14C][18O]O[18O]-   5.302e-21   4.850e-21   -20.276   -20.314    -0.039     (0)  
    [14C]O2[18O]-2   4.734e-21   3.316e-21   -20.325   -20.479    -0.155     (0)  
 [18O](-2)     1.109e-01
    H2[18O]         1.108e-01   1.991e-03    -0.955    -2.701    -1.746     (0)  
    HCO2[18O]-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
-   HC[18O]O2-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    HCO[18O]O-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
+   HC[18O]O2-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-[18O](0)      1.986e-15
-   O[18O]          1.982e-15   1.985e-15   -14.703   -14.702     0.001     (0)  
-   [18O]2          1.977e-18   1.980e-18   -17.704   -17.703     0.001     (0)  
+[18O](0)      4.854e-16
+   O[18O]          4.844e-16   4.852e-16   -15.315   -15.314     0.001     (0)  
+   [18O]2          4.832e-19   4.840e-19   -18.316   -18.315     0.001     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
   [13C][18O]2(g)   -8.86    -10.36   -1.50  [13C][18O]2
-  [13C]H4(g)     -125.26   -128.12   -2.86  [13C]H4
+  [13C]H4(g)     -124.04   -126.90   -2.86  [13C]H4
   [13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
   [13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
   [14C][18O]2(g)  -19.45    -20.96   -1.50  [14C][18O]2
-  [14C]H4(g)     -135.86   -138.72   -2.86  [14C]H4
+  [14C]H4(g)     -134.64   -137.50   -2.86  [14C]H4
   [14C]O2(g)      -14.09    -15.56   -1.47  [14C]O2
   [14C]O[18O](g)  -16.47    -18.26   -1.79  [14C]O[18O]
-  [18O]2(g)       -15.41    -17.70   -2.29  [18O]2
+  [18O]2(g)       -16.02    -18.32   -2.29  [18O]2
   C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
   Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
   Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
@@ -33911,14 +33872,14 @@ O(0)          9.973e-13
   CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
   CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
   Calcite          -0.01     -8.49   -8.48  CaCO3
-  CH4(g)         -123.31   -126.17   -2.86  CH4
+  CH4(g)         -122.08   -124.94   -2.86  CH4
   CO2(g)           -1.53     -3.00   -1.47  CO2
   CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-  H2(g)           -36.89    -40.04   -3.15  H2
+  H2(g)           -36.58    -39.73   -3.15  H2
   H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
   H2O(g)           -1.51     -0.00    1.51  H2O
-  O2(g)            -9.41    -12.30   -2.89  O2
-  O[18O](g)       -12.11    -15.00   -2.89  O[18O]
+  O2(g)           -10.02    -12.92   -2.89  O2
+  O[18O](g)       -12.72    -15.62   -2.89  O[18O]
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -34008,12 +33969,12 @@ Calcite                                     9.06e-03
 
 Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
 Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
-Alpha 18O O2(aq)/H2O(l)                           1   -2.2704e-09             0
+Alpha 18O O2(aq)/H2O(l)                           1   -2.2348e-09             0
 Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1   -4.1078e-12             0
+Alpha 18O HCO3-/H2O(l)                            1   -6.6613e-13             0
 Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
 Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1   -1.5872e-09             0
+Alpha 18O CO3-2/H2O(l)                            1   -1.7715e-09             0
 Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
 Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
 Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
@@ -34033,14 +33994,14 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.989      Charge balance
-                                       pe  =  11.459      Adjusted to redox equilibrium
+                                       pe  =  11.315      Adjusted to redox equilibrium
                         Activity of water  =   0.998
                  Ionic strength (mol/kgw)  =   7.138e-03
                        Mass of water (kg)  =   9.971e-01
                  Total alkalinity (eq/kg)  =   4.902e-03
                        Total CO2 (mol/kg)  =   5.840e-03
-                         Temperature (�C)  =  25.00
-                  Electrical balance (eq)  =   3.536e-13
+                         Temperature (°C)  =  25.00
+                  Electrical balance (eq)  =   1.823e-13
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
                                Iterations  =   3
                                   Total H  = 1.110126e+02
@@ -34049,30 +34010,30 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm�/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
    H3O+            1.111e-07   1.027e-07    -6.954    -6.989    -0.034      0.00
    OH-             1.063e-07   9.713e-08    -6.973    -7.013    -0.039     (0)  
    H2O             5.556e+01   9.980e-01     1.745    -0.001     0.000     18.07
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -126.183  -126.183     0.001     (0)  
+   CH4             0.000e+00   0.000e+00  -125.032  -125.031     0.001     (0)  
 C(4)          5.840e-03
    HCO3-           4.704e-03   4.303e-03    -2.328    -2.366    -0.039     (0)  
    CO2             9.958e-04   9.975e-04    -3.002    -3.001     0.001     (0)  
    CaHCO3+         9.933e-05   9.111e-05    -4.003    -4.040    -0.037     (0)  
-   HC[18O]O2-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    HCO2[18O]-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
+   HCO[18O]O-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
+   HC[18O]O2-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    CaCO3           5.461e-06   5.470e-06    -5.263    -5.262     0.001     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CO3-2           2.801e-06   1.962e-06    -5.553    -5.707    -0.155     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaCO2[18O]      3.269e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-   HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HCO[18O]2-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HC[18O]2O-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
+   HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    CO2[18O]-2      1.677e-08   1.175e-08    -7.776    -7.930    -0.155     (0)  
 Ca            2.451e-03
    Ca+2            2.345e-03   1.659e-03    -2.630    -2.780    -0.150     (0)  
@@ -34080,50 +34041,50 @@ Ca            2.451e-03
    CaCO3           5.461e-06   5.470e-06    -5.263    -5.262     0.001     (0)  
    CaH[13C]O3+     1.105e-06   1.014e-06    -5.957    -5.994    -0.037     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    Ca[13C]O3       6.067e-08   6.077e-08    -7.217    -7.216     0.001     (0)  
    CaCO2[18O]      3.269e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-H(0)          0.000e+00
-   H2              0.000e+00   0.000e+00   -40.044   -40.043     0.001     (0)  
-O(0)          1.016e-12
-   O2              5.061e-13   5.069e-13   -12.296   -12.295     0.001     (0)  
-   O[18O]          2.020e-15   2.023e-15   -14.695   -14.694     0.001     (0)  
+H(0)          3.506e-40
+   H2              1.753e-40   1.756e-40   -39.756   -39.755     0.001     (0)  
+O(0)          2.699e-13
+   O2              1.344e-13   1.346e-13   -12.872   -12.871     0.001     (0)  
+   O[18O]          5.363e-16   5.372e-16   -15.271   -15.270     0.001     (0)  
 [13C](-4)     0.000e+00
-   [13C]H4         0.000e+00   0.000e+00  -128.141  -128.140     0.001     (0)  
+   [13C]H4         0.000e+00   0.000e+00  -126.989  -126.988     0.001     (0)  
 [13C](4)      6.489e-05
    H[13C]O3-       5.234e-05   4.788e-05    -4.281    -4.320    -0.039     (0)  
    [13C]O2         1.098e-05   1.100e-05    -4.959    -4.958     0.001     (0)  
    CaH[13C]O3+     1.105e-06   1.014e-06    -5.957    -5.994    -0.037     (0)  
-   H[13C][18O]O2-   1.044e-07   9.553e-08    -6.981    -7.020    -0.039     (0)  
-   H[13C]O[18O]O-   1.044e-07   9.553e-08    -6.981    -7.020    -0.039     (0)  
    H[13C]O2[18O]-   1.044e-07   9.553e-08    -6.981    -7.020    -0.039     (0)  
+   H[13C]O[18O]O-   1.044e-07   9.553e-08    -6.981    -7.020    -0.039     (0)  
+   H[13C][18O]O2-   1.044e-07   9.553e-08    -6.981    -7.020    -0.039     (0)  
    Ca[13C]O3       6.067e-08   6.077e-08    -7.217    -7.216     0.001     (0)  
    [13C]O[18O]     4.568e-08   4.575e-08    -7.340    -7.340     0.001     (0)  
    [13C]O3-2       3.112e-08   2.180e-08    -7.507    -7.661    -0.155     (0)  
-   CaH[13C][18O]O2+   2.205e-09   2.023e-09    -8.657    -8.694    -0.037     (0)  
    CaH[13C]O2[18O]+   2.205e-09   2.023e-09    -8.657    -8.694    -0.037     (0)  
    CaH[13C]O[18O]O+   2.205e-09   2.023e-09    -8.657    -8.694    -0.037     (0)  
+   CaH[13C][18O]O2+   2.205e-09   2.023e-09    -8.657    -8.694    -0.037     (0)  
    Ca[13C]O2[18O]   3.632e-10   3.638e-10    -9.440    -9.439     0.001     (0)  
-   H[13C][18O]O[18O]-   2.083e-10   1.906e-10    -9.681    -9.720    -0.039     (0)  
-   H[13C][18O]2O-   2.083e-10   1.906e-10    -9.681    -9.720    -0.039     (0)  
    H[13C]O[18O]2-   2.083e-10   1.906e-10    -9.681    -9.720    -0.039     (0)  
+   H[13C][18O]2O-   2.083e-10   1.906e-10    -9.681    -9.720    -0.039     (0)  
+   H[13C][18O]O[18O]-   2.083e-10   1.906e-10    -9.681    -9.720    -0.039     (0)  
    [13C]O2[18O]-2   1.863e-10   1.305e-10    -9.730    -9.884    -0.155     (0)  
 [14C](-4)     0.000e+00
-   [14C]H4         0.000e+00   0.000e+00  -138.754  -138.753     0.001     (0)  
+   [14C]H4         0.000e+00   0.000e+00  -137.602  -137.601     0.001     (0)  
 [14C](4)      1.593e-15
    H[14C]O3-       1.287e-15   1.178e-15   -14.890   -14.929    -0.039     (0)  
    [14C]O2         2.678e-16   2.683e-16   -15.572   -15.571     0.001     (0)  
    CaH[14C]O3+     2.718e-17   2.493e-17   -16.566   -16.603    -0.037     (0)  
-   H[14C][18O]O2-   2.568e-18   2.350e-18   -17.590   -17.629    -0.039     (0)  
-   H[14C]O[18O]O-   2.568e-18   2.350e-18   -17.590   -17.629    -0.039     (0)  
    H[14C]O2[18O]-   2.568e-18   2.350e-18   -17.590   -17.629    -0.039     (0)  
+   H[14C]O[18O]O-   2.568e-18   2.350e-18   -17.590   -17.629    -0.039     (0)  
+   H[14C][18O]O2-   2.568e-18   2.350e-18   -17.590   -17.629    -0.039     (0)  
    Ca[14C]O3       1.490e-18   1.493e-18   -17.827   -17.826     0.001     (0)  
    [14C]O[18O]     1.114e-18   1.116e-18   -17.953   -17.953     0.001     (0)  
    [14C]O3-2       7.644e-19   5.355e-19   -18.117   -18.271    -0.155     (0)  
    CaH[14C]O2[18O]+   5.423e-20   4.975e-20   -19.266   -19.303    -0.037     (0)  
-   CaH[14C][18O]O2+   5.423e-20   4.975e-20   -19.266   -19.303    -0.037     (0)  
    CaH[14C]O[18O]O+   5.423e-20   4.975e-20   -19.266   -19.303    -0.037     (0)  
+   CaH[14C][18O]O2+   5.423e-20   4.975e-20   -19.266   -19.303    -0.037     (0)  
    Ca[14C]O2[18O]   8.919e-21   8.934e-21   -20.050   -20.049     0.001     (0)  
    H[14C]O[18O]2-   5.124e-21   4.688e-21   -20.290   -20.329    -0.039     (0)  
    H[14C][18O]2O-   5.124e-21   4.688e-21   -20.290   -20.329    -0.039     (0)  
@@ -34132,29 +34093,29 @@ O(0)          1.016e-12
 [18O](-2)     1.109e-01
    H2[18O]         1.108e-01   1.991e-03    -0.955    -2.701    -1.746     (0)  
    HCO2[18O]-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
-   HC[18O]O2-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    HCO[18O]O-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
+   HC[18O]O2-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-[18O](0)      2.024e-15
-   O[18O]          2.020e-15   2.023e-15   -14.695   -14.694     0.001     (0)  
-   [18O]2          2.015e-18   2.018e-18   -17.696   -17.695     0.001     (0)  
+   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+[18O](0)      5.374e-16
+   O[18O]          5.363e-16   5.372e-16   -15.271   -15.270     0.001     (0)  
+   [18O]2          5.350e-19   5.359e-19   -18.272   -18.271     0.001     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
   [13C][18O]2(g)   -8.86    -10.36   -1.50  [13C][18O]2
-  [13C]H4(g)     -125.28   -128.14   -2.86  [13C]H4
+  [13C]H4(g)     -124.13   -126.99   -2.86  [13C]H4
   [13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
   [13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
   [14C][18O]2(g)  -19.47    -20.97   -1.50  [14C][18O]2
-  [14C]H4(g)     -135.89   -138.75   -2.86  [14C]H4
+  [14C]H4(g)     -134.74   -137.60   -2.86  [14C]H4
   [14C]O2(g)      -14.10    -15.57   -1.47  [14C]O2
   [14C]O[18O](g)  -16.48    -18.27   -1.79  [14C]O[18O]
-  [18O]2(g)       -15.40    -17.70   -2.29  [18O]2
+  [18O]2(g)       -15.98    -18.27   -2.29  [18O]2
   C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
   Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
   Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
@@ -34168,14 +34129,14 @@ O(0)          1.016e-12
   CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
   CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
   Calcite          -0.01     -8.49   -8.48  CaCO3
-  CH4(g)         -123.32   -126.18   -2.86  CH4
+  CH4(g)         -122.17   -125.03   -2.86  CH4
   CO2(g)           -1.53     -3.00   -1.47  CO2
   CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-  H2(g)           -36.89    -40.04   -3.15  H2
+  H2(g)           -36.61    -39.76   -3.15  H2
   H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
   H2O(g)           -1.51     -0.00    1.51  H2O
-  O2(g)            -9.40    -12.30   -2.89  O2
-  O[18O](g)       -12.10    -15.00   -2.89  O[18O]
+  O2(g)            -9.98    -12.87   -2.89  O2
+  O[18O](g)       -12.68    -15.57   -2.89  O[18O]
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -34265,12 +34226,12 @@ Calcite                                     9.56e-03
 
 Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
 Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
-Alpha 18O O2(aq)/H2O(l)                           1    -2.251e-09             0
+Alpha 18O O2(aq)/H2O(l)                           1   -2.2471e-09             0
 Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1   -1.1102e-12             0
+Alpha 18O HCO3-/H2O(l)                            1    -5.218e-12             0
 Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
 Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1   -1.6559e-09             0
+Alpha 18O CO3-2/H2O(l)                            1   -1.5683e-09             0
 Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
 Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
 Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
@@ -34290,14 +34251,14 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.989      Charge balance
-                                       pe  =  11.458      Adjusted to redox equilibrium
+                                       pe  =  11.316      Adjusted to redox equilibrium
                         Activity of water  =   0.998
                  Ionic strength (mol/kgw)  =   7.138e-03
                        Mass of water (kg)  =   9.971e-01
                  Total alkalinity (eq/kg)  =   4.902e-03
                        Total CO2 (mol/kg)  =   5.840e-03
-                         Temperature (�C)  =  25.00
-                  Electrical balance (eq)  =   3.536e-13
+                         Temperature (°C)  =  25.00
+                  Electrical balance (eq)  =   1.824e-13
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
                                Iterations  =   3
                                   Total H  = 1.110126e+02
@@ -34306,19 +34267,19 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm�/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
    H3O+            1.111e-07   1.027e-07    -6.954    -6.989    -0.034      0.00
    OH-             1.063e-07   9.713e-08    -6.973    -7.013    -0.039     (0)  
    H2O             5.556e+01   9.980e-01     1.745    -0.001     0.000     18.07
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -126.174  -126.173     0.001     (0)  
+   CH4             0.000e+00   0.000e+00  -125.042  -125.041     0.001     (0)  
 C(4)          5.840e-03
    HCO3-           4.704e-03   4.303e-03    -2.328    -2.366    -0.039     (0)  
    CO2             9.958e-04   9.975e-04    -3.002    -3.001     0.001     (0)  
    CaHCO3+         9.933e-05   9.111e-05    -4.003    -4.040    -0.037     (0)  
-   HCO[18O]O-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    HCO2[18O]-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
+   HCO[18O]O-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    HC[18O]O2-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    CaCO3           5.461e-06   5.470e-06    -5.263    -5.262     0.001     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
@@ -34327,9 +34288,9 @@ C(4)          5.840e-03
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaCO2[18O]      3.269e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-   HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HCO[18O]2-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HC[18O]2O-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
+   HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    CO2[18O]-2      1.677e-08   1.175e-08    -7.776    -7.930    -0.155     (0)  
 Ca            2.451e-03
    Ca+2            2.345e-03   1.659e-03    -2.630    -2.780    -0.150     (0)  
@@ -34337,23 +34298,23 @@ Ca            2.451e-03
    CaCO3           5.461e-06   5.470e-06    -5.263    -5.262     0.001     (0)  
    CaH[13C]O3+     1.105e-06   1.014e-06    -5.957    -5.994    -0.037     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    Ca[13C]O3       6.068e-08   6.078e-08    -7.217    -7.216     0.001     (0)  
    CaCO2[18O]      3.269e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-H(0)          0.000e+00
-   H2              0.000e+00   0.000e+00   -40.042   -40.041     0.001     (0)  
-O(0)          1.005e-12
-   O2              5.007e-13   5.015e-13   -12.300   -12.300     0.001     (0)  
-   O[18O]          1.998e-15   2.001e-15   -14.699   -14.699     0.001     (0)  
+H(0)          3.486e-40
+   H2              1.743e-40   1.746e-40   -39.759   -39.758     0.001     (0)  
+O(0)          2.731e-13
+   O2              1.360e-13   1.362e-13   -12.867   -12.866     0.001     (0)  
+   O[18O]          5.426e-16   5.435e-16   -15.265   -15.265     0.001     (0)  
 [13C](-4)     0.000e+00
-   [13C]H4         0.000e+00   0.000e+00  -128.131  -128.130     0.001     (0)  
+   [13C]H4         0.000e+00   0.000e+00  -126.999  -126.998     0.001     (0)  
 [13C](4)      6.490e-05
    H[13C]O3-       5.234e-05   4.789e-05    -4.281    -4.320    -0.039     (0)  
    [13C]O2         1.099e-05   1.100e-05    -4.959    -4.958     0.001     (0)  
    CaH[13C]O3+     1.105e-06   1.014e-06    -5.957    -5.994    -0.037     (0)  
-   H[13C]O[18O]O-   1.044e-07   9.555e-08    -6.981    -7.020    -0.039     (0)  
    H[13C]O2[18O]-   1.044e-07   9.555e-08    -6.981    -7.020    -0.039     (0)  
+   H[13C]O[18O]O-   1.044e-07   9.555e-08    -6.981    -7.020    -0.039     (0)  
    H[13C][18O]O2-   1.044e-07   9.555e-08    -6.981    -7.020    -0.039     (0)  
    Ca[13C]O3       6.068e-08   6.078e-08    -7.217    -7.216     0.001     (0)  
    [13C]O[18O]     4.569e-08   4.576e-08    -7.340    -7.340     0.001     (0)  
@@ -34362,56 +34323,56 @@ O(0)          1.005e-12
    CaH[13C]O[18O]O+   2.205e-09   2.023e-09    -8.657    -8.694    -0.037     (0)  
    CaH[13C][18O]O2+   2.205e-09   2.023e-09    -8.657    -8.694    -0.037     (0)  
    Ca[13C]O2[18O]   3.632e-10   3.638e-10    -9.440    -9.439     0.001     (0)  
-   H[13C][18O]O[18O]-   2.084e-10   1.906e-10    -9.681    -9.720    -0.039     (0)  
-   H[13C][18O]2O-   2.084e-10   1.906e-10    -9.681    -9.720    -0.039     (0)  
    H[13C]O[18O]2-   2.084e-10   1.906e-10    -9.681    -9.720    -0.039     (0)  
+   H[13C][18O]2O-   2.084e-10   1.906e-10    -9.681    -9.720    -0.039     (0)  
+   H[13C][18O]O[18O]-   2.084e-10   1.906e-10    -9.681    -9.720    -0.039     (0)  
    [13C]O2[18O]-2   1.863e-10   1.305e-10    -9.730    -9.884    -0.155     (0)  
 [14C](-4)     0.000e+00
-   [14C]H4         0.000e+00   0.000e+00  -138.758  -138.758     0.001     (0)  
+   [14C]H4         0.000e+00   0.000e+00  -137.626  -137.626     0.001     (0)  
 [14C](4)      1.542e-15
    H[14C]O3-       1.245e-15   1.139e-15   -14.905   -14.943    -0.039     (0)  
    [14C]O2         2.591e-16   2.596e-16   -15.586   -15.586     0.001     (0)  
    CaH[14C]O3+     2.630e-17   2.412e-17   -16.580   -16.618    -0.037     (0)  
-   H[14C][18O]O2-   2.485e-18   2.273e-18   -17.605   -17.643    -0.039     (0)  
-   H[14C]O[18O]O-   2.485e-18   2.273e-18   -17.605   -17.643    -0.039     (0)  
    H[14C]O2[18O]-   2.485e-18   2.273e-18   -17.605   -17.643    -0.039     (0)  
+   H[14C]O[18O]O-   2.485e-18   2.273e-18   -17.605   -17.643    -0.039     (0)  
+   H[14C][18O]O2-   2.485e-18   2.273e-18   -17.605   -17.643    -0.039     (0)  
    Ca[14C]O3       1.442e-18   1.444e-18   -17.841   -17.840     0.001     (0)  
    [14C]O[18O]     1.078e-18   1.079e-18   -17.968   -17.967     0.001     (0)  
    [14C]O3-2       7.396e-19   5.181e-19   -18.131   -18.286    -0.155     (0)  
    CaH[14C]O2[18O]+   5.247e-20   4.813e-20   -19.280   -19.318    -0.037     (0)  
-   CaH[14C][18O]O2+   5.247e-20   4.813e-20   -19.280   -19.318    -0.037     (0)  
    CaH[14C]O[18O]O+   5.247e-20   4.813e-20   -19.280   -19.318    -0.037     (0)  
+   CaH[14C][18O]O2+   5.247e-20   4.813e-20   -19.280   -19.318    -0.037     (0)  
    Ca[14C]O2[18O]   8.629e-21   8.644e-21   -20.064   -20.063     0.001     (0)  
+   H[14C]O[18O]2-   4.958e-21   4.536e-21   -20.305   -20.343    -0.039     (0)  
    H[14C][18O]2O-   4.958e-21   4.536e-21   -20.305   -20.343    -0.039     (0)  
    H[14C][18O]O[18O]-   4.958e-21   4.536e-21   -20.305   -20.343    -0.039     (0)  
-   H[14C]O[18O]2-   4.958e-21   4.536e-21   -20.305   -20.343    -0.039     (0)  
    [14C]O2[18O]-2   4.427e-21   3.101e-21   -20.354   -20.508    -0.155     (0)  
 [18O](-2)     1.109e-01
    H2[18O]         1.108e-01   1.991e-03    -0.955    -2.701    -1.746     (0)  
    HCO2[18O]-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
-   HC[18O]O2-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    HCO[18O]O-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
+   HC[18O]O2-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-[18O](0)      2.002e-15
-   O[18O]          1.998e-15   2.001e-15   -14.699   -14.699     0.001     (0)  
-   [18O]2          1.993e-18   1.996e-18   -17.700   -17.700     0.001     (0)  
+[18O](0)      5.437e-16
+   O[18O]          5.426e-16   5.435e-16   -15.265   -15.265     0.001     (0)  
+   [18O]2          5.413e-19   5.422e-19   -18.267   -18.266     0.001     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
   [13C][18O]2(g)   -8.86    -10.36   -1.50  [13C][18O]2
-  [13C]H4(g)     -125.27   -128.13   -2.86  [13C]H4
+  [13C]H4(g)     -124.14   -127.00   -2.86  [13C]H4
   [13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
   [13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
   [14C][18O]2(g)  -19.48    -20.99   -1.50  [14C][18O]2
-  [14C]H4(g)     -135.90   -138.76   -2.86  [14C]H4
+  [14C]H4(g)     -134.77   -137.63   -2.86  [14C]H4
   [14C]O2(g)      -14.12    -15.59   -1.47  [14C]O2
   [14C]O[18O](g)  -16.50    -18.29   -1.79  [14C]O[18O]
-  [18O]2(g)       -15.41    -17.70   -2.29  [18O]2
+  [18O]2(g)       -15.98    -18.27   -2.29  [18O]2
   C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
   Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
   Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
@@ -34425,14 +34386,14 @@ O(0)          1.005e-12
   CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
   CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
   Calcite          -0.01     -8.49   -8.48  CaCO3
-  CH4(g)         -123.31   -126.17   -2.86  CH4
+  CH4(g)         -122.18   -125.04   -2.86  CH4
   CO2(g)           -1.53     -3.00   -1.47  CO2
   CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-  H2(g)           -36.89    -40.04   -3.15  H2
+  H2(g)           -36.61    -39.76   -3.15  H2
   H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
   H2O(g)           -1.51     -0.00    1.51  H2O
-  O2(g)            -9.41    -12.30   -2.89  O2
-  O[18O](g)       -12.11    -15.00   -2.89  O[18O]
+  O2(g)            -9.97    -12.87   -2.89  O2
+  O[18O](g)       -12.67    -15.57   -2.89  O[18O]
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -34522,12 +34483,12 @@ Calcite                                     1.01e-02
 
 Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
 Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
-Alpha 18O O2(aq)/H2O(l)                           1   -2.2584e-09             0
+Alpha 18O O2(aq)/H2O(l)                           1   -2.2536e-09             0
 Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1   -3.6637e-12             0
+Alpha 18O HCO3-/H2O(l)                            1   -7.6605e-12             0
 Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
 Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1   -1.7889e-09             0
+Alpha 18O CO3-2/H2O(l)                            1   -1.6993e-09             0
 Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
 Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
 Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
@@ -34547,14 +34508,14 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.989      Charge balance
-                                       pe  =  11.460      Adjusted to redox equilibrium
+                                       pe  =  11.320      Adjusted to redox equilibrium
                         Activity of water  =   0.998
                  Ionic strength (mol/kgw)  =   7.138e-03
                        Mass of water (kg)  =   9.971e-01
                  Total alkalinity (eq/kg)  =   4.902e-03
                        Total CO2 (mol/kg)  =   5.840e-03
-                         Temperature (�C)  =  25.00
-                  Electrical balance (eq)  =   3.536e-13
+                         Temperature (°C)  =  25.00
+                  Electrical balance (eq)  =   1.824e-13
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
                                Iterations  =   3
                                   Total H  = 1.110126e+02
@@ -34563,30 +34524,30 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm�/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
    H3O+            1.111e-07   1.027e-07    -6.954    -6.989    -0.034      0.00
    OH-             1.063e-07   9.713e-08    -6.973    -7.013    -0.039     (0)  
    H2O             5.556e+01   9.980e-01     1.745    -0.001     0.000     18.07
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -126.194  -126.193     0.001     (0)  
+   CH4             0.000e+00   0.000e+00  -125.070  -125.069     0.001     (0)  
 C(4)          5.840e-03
    HCO3-           4.704e-03   4.303e-03    -2.328    -2.366    -0.039     (0)  
    CO2             9.958e-04   9.975e-04    -3.002    -3.001     0.001     (0)  
    CaHCO3+         9.933e-05   9.111e-05    -4.003    -4.040    -0.037     (0)  
    HCO2[18O]-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
-   HC[18O]O2-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    HCO[18O]O-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
+   HC[18O]O2-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    CaCO3           5.461e-06   5.470e-06    -5.263    -5.262     0.001     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CO3-2           2.801e-06   1.962e-06    -5.553    -5.707    -0.155     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaCO2[18O]      3.269e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-   HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HCO[18O]2-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HC[18O]2O-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
+   HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    CO2[18O]-2      1.677e-08   1.175e-08    -7.776    -7.930    -0.155     (0)  
 Ca            2.451e-03
    Ca+2            2.345e-03   1.659e-03    -2.630    -2.780    -0.150     (0)  
@@ -34594,81 +34555,81 @@ Ca            2.451e-03
    CaCO3           5.461e-06   5.470e-06    -5.263    -5.262     0.001     (0)  
    CaH[13C]O3+     1.106e-06   1.014e-06    -5.956    -5.994    -0.037     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    Ca[13C]O3       6.069e-08   6.079e-08    -7.217    -7.216     0.001     (0)  
    CaCO2[18O]      3.269e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-H(0)          0.000e+00
-   H2              0.000e+00   0.000e+00   -40.047   -40.046     0.001     (0)  
-O(0)          1.029e-12
-   O2              5.122e-13   5.131e-13   -12.291   -12.290     0.001     (0)  
-   O[18O]          2.044e-15   2.047e-15   -14.690   -14.689     0.001     (0)  
+H(0)          3.430e-40
+   H2              1.715e-40   1.718e-40   -39.766   -39.765     0.001     (0)  
+O(0)          2.821e-13
+   O2              1.405e-13   1.407e-13   -12.852   -12.852     0.001     (0)  
+   O[18O]          5.605e-16   5.614e-16   -15.251   -15.251     0.001     (0)  
 [13C](-4)     0.000e+00
-   [13C]H4         0.000e+00   0.000e+00  -128.151  -128.150     0.001     (0)  
+   [13C]H4         0.000e+00   0.000e+00  -127.027  -127.026     0.001     (0)  
 [13C](4)      6.490e-05
    H[13C]O3-       5.235e-05   4.790e-05    -4.281    -4.320    -0.039     (0)  
    [13C]O2         1.099e-05   1.101e-05    -4.959    -4.958     0.001     (0)  
    CaH[13C]O3+     1.106e-06   1.014e-06    -5.956    -5.994    -0.037     (0)  
    H[13C]O2[18O]-   1.045e-07   9.556e-08    -6.981    -7.020    -0.039     (0)  
-   H[13C][18O]O2-   1.045e-07   9.556e-08    -6.981    -7.020    -0.039     (0)  
    H[13C]O[18O]O-   1.045e-07   9.556e-08    -6.981    -7.020    -0.039     (0)  
+   H[13C][18O]O2-   1.045e-07   9.556e-08    -6.981    -7.020    -0.039     (0)  
    Ca[13C]O3       6.069e-08   6.079e-08    -7.217    -7.216     0.001     (0)  
    [13C]O[18O]     4.569e-08   4.577e-08    -7.340    -7.339     0.001     (0)  
    [13C]O3-2       3.113e-08   2.181e-08    -7.507    -7.661    -0.155     (0)  
+   CaH[13C]O2[18O]+   2.206e-09   2.023e-09    -8.656    -8.694    -0.037     (0)  
    CaH[13C]O[18O]O+   2.206e-09   2.023e-09    -8.656    -8.694    -0.037     (0)  
    CaH[13C][18O]O2+   2.206e-09   2.023e-09    -8.656    -8.694    -0.037     (0)  
-   CaH[13C]O2[18O]+   2.206e-09   2.023e-09    -8.656    -8.694    -0.037     (0)  
    Ca[13C]O2[18O]   3.633e-10   3.639e-10    -9.440    -9.439     0.001     (0)  
-   H[13C][18O]O[18O]-   2.084e-10   1.907e-10    -9.681    -9.720    -0.039     (0)  
-   H[13C][18O]2O-   2.084e-10   1.907e-10    -9.681    -9.720    -0.039     (0)  
    H[13C]O[18O]2-   2.084e-10   1.907e-10    -9.681    -9.720    -0.039     (0)  
+   H[13C][18O]2O-   2.084e-10   1.907e-10    -9.681    -9.720    -0.039     (0)  
+   H[13C][18O]O[18O]-   2.084e-10   1.907e-10    -9.681    -9.720    -0.039     (0)  
    [13C]O2[18O]-2   1.864e-10   1.305e-10    -9.730    -9.884    -0.155     (0)  
 [14C](-4)     0.000e+00
-   [14C]H4         0.000e+00   0.000e+00  -138.792  -138.791     0.001     (0)  
+   [14C]H4         0.000e+00   0.000e+00  -137.668  -137.668     0.001     (0)  
 [14C](4)      1.493e-15
    H[14C]O3-       1.206e-15   1.104e-15   -14.919   -14.957    -0.039     (0)  
    [14C]O2         2.510e-16   2.514e-16   -15.600   -15.600     0.001     (0)  
    CaH[14C]O3+     2.547e-17   2.337e-17   -16.594   -16.631    -0.037     (0)  
-   H[14C][18O]O2-   2.407e-18   2.202e-18   -17.619   -17.657    -0.039     (0)  
-   H[14C]O[18O]O-   2.407e-18   2.202e-18   -17.619   -17.657    -0.039     (0)  
    H[14C]O2[18O]-   2.407e-18   2.202e-18   -17.619   -17.657    -0.039     (0)  
+   H[14C]O[18O]O-   2.407e-18   2.202e-18   -17.619   -17.657    -0.039     (0)  
+   H[14C][18O]O2-   2.407e-18   2.202e-18   -17.619   -17.657    -0.039     (0)  
    Ca[14C]O3       1.396e-18   1.399e-18   -17.855   -17.854     0.001     (0)  
    [14C]O[18O]     1.044e-18   1.045e-18   -17.981   -17.981     0.001     (0)  
    [14C]O3-2       7.163e-19   5.018e-19   -18.145   -18.299    -0.155     (0)  
    CaH[14C]O2[18O]+   5.082e-20   4.662e-20   -19.294   -19.331    -0.037     (0)  
-   CaH[14C][18O]O2+   5.082e-20   4.662e-20   -19.294   -19.331    -0.037     (0)  
    CaH[14C]O[18O]O+   5.082e-20   4.662e-20   -19.294   -19.331    -0.037     (0)  
+   CaH[14C][18O]O2+   5.082e-20   4.662e-20   -19.294   -19.331    -0.037     (0)  
    Ca[14C]O2[18O]   8.358e-21   8.372e-21   -20.078   -20.077     0.001     (0)  
-   H[14C][18O]O[18O]-   4.802e-21   4.393e-21   -20.319   -20.357    -0.039     (0)  
    H[14C]O[18O]2-   4.802e-21   4.393e-21   -20.319   -20.357    -0.039     (0)  
    H[14C][18O]2O-   4.802e-21   4.393e-21   -20.319   -20.357    -0.039     (0)  
+   H[14C][18O]O[18O]-   4.802e-21   4.393e-21   -20.319   -20.357    -0.039     (0)  
    [14C]O2[18O]-2   4.288e-21   3.004e-21   -20.368   -20.522    -0.155     (0)  
 [18O](-2)     1.109e-01
    H2[18O]         1.108e-01   1.991e-03    -0.955    -2.701    -1.746     (0)  
    HCO2[18O]-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
-   HC[18O]O2-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    HCO[18O]O-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
+   HC[18O]O2-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-[18O](0)      2.048e-15
-   O[18O]          2.044e-15   2.047e-15   -14.690   -14.689     0.001     (0)  
-   [18O]2          2.039e-18   2.042e-18   -17.691   -17.690     0.001     (0)  
+   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+[18O](0)      5.616e-16
+   O[18O]          5.605e-16   5.614e-16   -15.251   -15.251     0.001     (0)  
+   [18O]2          5.592e-19   5.601e-19   -18.252   -18.252     0.001     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
   [13C][18O]2(g)   -8.86    -10.36   -1.50  [13C][18O]2
-  [13C]H4(g)     -125.29   -128.15   -2.86  [13C]H4
+  [13C]H4(g)     -124.17   -127.03   -2.86  [13C]H4
   [13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
   [13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
   [14C][18O]2(g)  -19.50    -21.00   -1.50  [14C][18O]2
-  [14C]H4(g)     -135.93   -138.79   -2.86  [14C]H4
+  [14C]H4(g)     -134.81   -137.67   -2.86  [14C]H4
   [14C]O2(g)      -14.13    -15.60   -1.47  [14C]O2
   [14C]O[18O](g)  -16.51    -18.30   -1.79  [14C]O[18O]
-  [18O]2(g)       -15.40    -17.69   -2.29  [18O]2
+  [18O]2(g)       -15.96    -18.25   -2.29  [18O]2
   C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
   Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
   Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
@@ -34682,14 +34643,14 @@ O(0)          1.029e-12
   CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
   CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
   Calcite          -0.01     -8.49   -8.48  CaCO3
-  CH4(g)         -123.33   -126.19   -2.86  CH4
+  CH4(g)         -122.21   -125.07   -2.86  CH4
   CO2(g)           -1.53     -3.00   -1.47  CO2
   CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-  H2(g)           -36.90    -40.05   -3.15  H2
+  H2(g)           -36.62    -39.77   -3.15  H2
   H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
   H2O(g)           -1.51     -0.00    1.51  H2O
-  O2(g)            -9.40    -12.29   -2.89  O2
-  O[18O](g)       -12.10    -14.99   -2.89  O[18O]
+  O2(g)            -9.96    -12.85   -2.89  O2
+  O[18O](g)       -12.66    -15.55   -2.89  O[18O]
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -34779,12 +34740,12 @@ Calcite                                     1.06e-02
 
 Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
 Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
-Alpha 18O O2(aq)/H2O(l)                           1   -2.2636e-09             0
+Alpha 18O O2(aq)/H2O(l)                           1   -2.2582e-09             0
 Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1   -1.7764e-12             0
+Alpha 18O HCO3-/H2O(l)                            1   -4.1078e-12             0
 Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
 Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1   -1.6137e-09             0
+Alpha 18O CO3-2/H2O(l)                            1   -1.7283e-09             0
 Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
 Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
 Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
@@ -34804,14 +34765,14 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.989      Charge balance
-                                       pe  =  11.460      Adjusted to redox equilibrium
+                                       pe  =  11.317      Adjusted to redox equilibrium
                         Activity of water  =   0.998
                  Ionic strength (mol/kgw)  =   7.138e-03
                        Mass of water (kg)  =   9.971e-01
                  Total alkalinity (eq/kg)  =   4.902e-03
                        Total CO2 (mol/kg)  =   5.840e-03
-                         Temperature (�C)  =  25.00
-                  Electrical balance (eq)  =   3.536e-13
+                         Temperature (°C)  =  25.00
+                  Electrical balance (eq)  =   1.824e-13
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
                                Iterations  =   3
                                   Total H  = 1.110126e+02
@@ -34820,20 +34781,20 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm�/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
    H3O+            1.111e-07   1.027e-07    -6.954    -6.989    -0.034      0.00
    OH-             1.063e-07   9.713e-08    -6.973    -7.013    -0.039     (0)  
    H2O             5.556e+01   9.980e-01     1.745    -0.001     0.000     18.07
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -126.189  -126.188     0.001     (0)  
+   CH4             0.000e+00   0.000e+00  -125.051  -125.051     0.001     (0)  
 C(4)          5.840e-03
    HCO3-           4.704e-03   4.303e-03    -2.328    -2.366    -0.039     (0)  
    CO2             9.958e-04   9.975e-04    -3.002    -3.001     0.001     (0)  
    CaHCO3+         9.933e-05   9.111e-05    -4.003    -4.040    -0.037     (0)  
-   HC[18O]O2-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    HCO2[18O]-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
+   HCO[18O]O-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
+   HC[18O]O2-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    CaCO3           5.461e-06   5.470e-06    -5.263    -5.262     0.001     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CO3-2           2.801e-06   1.962e-06    -5.553    -5.707    -0.155     (0)  
@@ -34841,9 +34802,9 @@ C(4)          5.840e-03
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaCO2[18O]      3.269e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-   HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HCO[18O]2-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HC[18O]2O-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
+   HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    CO2[18O]-2      1.677e-08   1.175e-08    -7.776    -7.930    -0.155     (0)  
 Ca            2.451e-03
    Ca+2            2.345e-03   1.659e-03    -2.630    -2.780    -0.150     (0)  
@@ -34851,50 +34812,50 @@ Ca            2.451e-03
    CaCO3           5.461e-06   5.470e-06    -5.263    -5.262     0.001     (0)  
    CaH[13C]O3+     1.106e-06   1.014e-06    -5.956    -5.994    -0.037     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    Ca[13C]O3       6.070e-08   6.080e-08    -7.217    -7.216     0.001     (0)  
    CaCO2[18O]      3.269e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-H(0)          0.000e+00
-   H2              0.000e+00   0.000e+00   -40.045   -40.045     0.001     (0)  
-O(0)          1.023e-12
-   O2              5.093e-13   5.101e-13   -12.293   -12.292     0.001     (0)  
-   O[18O]          2.032e-15   2.036e-15   -14.692   -14.691     0.001     (0)  
+H(0)          3.467e-40
+   H2              1.733e-40   1.736e-40   -39.761   -39.760     0.001     (0)  
+O(0)          2.761e-13
+   O2              1.375e-13   1.377e-13   -12.862   -12.861     0.001     (0)  
+   O[18O]          5.487e-16   5.496e-16   -15.261   -15.260     0.001     (0)  
 [13C](-4)     0.000e+00
-   [13C]H4         0.000e+00   0.000e+00  -128.146  -128.145     0.001     (0)  
+   [13C]H4         0.000e+00   0.000e+00  -127.009  -127.008     0.001     (0)  
 [13C](4)      6.491e-05
    H[13C]O3-       5.236e-05   4.790e-05    -4.281    -4.320    -0.039     (0)  
    [13C]O2         1.099e-05   1.101e-05    -4.959    -4.958     0.001     (0)  
    CaH[13C]O3+     1.106e-06   1.014e-06    -5.956    -5.994    -0.037     (0)  
-   H[13C][18O]O2-   1.045e-07   9.557e-08    -6.981    -7.020    -0.039     (0)  
-   H[13C]O[18O]O-   1.045e-07   9.557e-08    -6.981    -7.020    -0.039     (0)  
    H[13C]O2[18O]-   1.045e-07   9.557e-08    -6.981    -7.020    -0.039     (0)  
+   H[13C]O[18O]O-   1.045e-07   9.557e-08    -6.981    -7.020    -0.039     (0)  
+   H[13C][18O]O2-   1.045e-07   9.557e-08    -6.981    -7.020    -0.039     (0)  
    Ca[13C]O3       6.070e-08   6.080e-08    -7.217    -7.216     0.001     (0)  
    [13C]O[18O]     4.570e-08   4.577e-08    -7.340    -7.339     0.001     (0)  
    [13C]O3-2       3.114e-08   2.181e-08    -7.507    -7.661    -0.155     (0)  
-   CaH[13C][18O]O2+   2.206e-09   2.024e-09    -8.656    -8.694    -0.037     (0)  
    CaH[13C]O2[18O]+   2.206e-09   2.024e-09    -8.656    -8.694    -0.037     (0)  
    CaH[13C]O[18O]O+   2.206e-09   2.024e-09    -8.656    -8.694    -0.037     (0)  
+   CaH[13C][18O]O2+   2.206e-09   2.024e-09    -8.656    -8.694    -0.037     (0)  
    Ca[13C]O2[18O]   3.633e-10   3.639e-10    -9.440    -9.439     0.001     (0)  
-   H[13C][18O]O[18O]-   2.084e-10   1.907e-10    -9.681    -9.720    -0.039     (0)  
-   H[13C][18O]2O-   2.084e-10   1.907e-10    -9.681    -9.720    -0.039     (0)  
    H[13C]O[18O]2-   2.084e-10   1.907e-10    -9.681    -9.720    -0.039     (0)  
+   H[13C][18O]2O-   2.084e-10   1.907e-10    -9.681    -9.720    -0.039     (0)  
+   H[13C][18O]O[18O]-   2.084e-10   1.907e-10    -9.681    -9.720    -0.039     (0)  
    [13C]O2[18O]-2   1.864e-10   1.306e-10    -9.730    -9.884    -0.155     (0)  
 [14C](-4)     0.000e+00
-   [14C]H4         0.000e+00   0.000e+00  -138.801  -138.800     0.001     (0)  
+   [14C]H4         0.000e+00   0.000e+00  -137.663  -137.663     0.001     (0)  
 [14C](4)      1.448e-15
    H[14C]O3-       1.169e-15   1.070e-15   -14.932   -14.971    -0.039     (0)  
    [14C]O2         2.433e-16   2.437e-16   -15.614   -15.613     0.001     (0)  
    CaH[14C]O3+     2.470e-17   2.265e-17   -16.607   -16.645    -0.037     (0)  
-   H[14C][18O]O2-   2.333e-18   2.135e-18   -17.632   -17.671    -0.039     (0)  
-   H[14C]O[18O]O-   2.333e-18   2.135e-18   -17.632   -17.671    -0.039     (0)  
    H[14C]O2[18O]-   2.333e-18   2.135e-18   -17.632   -17.671    -0.039     (0)  
+   H[14C]O[18O]O-   2.333e-18   2.135e-18   -17.632   -17.671    -0.039     (0)  
+   H[14C][18O]O2-   2.333e-18   2.135e-18   -17.632   -17.671    -0.039     (0)  
    Ca[14C]O3       1.354e-18   1.356e-18   -17.868   -17.868     0.001     (0)  
    [14C]O[18O]     1.012e-18   1.014e-18   -17.995   -17.994     0.001     (0)  
    [14C]O3-2       6.945e-19   4.865e-19   -18.158   -18.313    -0.155     (0)  
    CaH[14C]O2[18O]+   4.927e-20   4.520e-20   -19.307   -19.345    -0.037     (0)  
-   CaH[14C][18O]O2+   4.927e-20   4.520e-20   -19.307   -19.345    -0.037     (0)  
    CaH[14C]O[18O]O+   4.927e-20   4.520e-20   -19.307   -19.345    -0.037     (0)  
+   CaH[14C][18O]O2+   4.927e-20   4.520e-20   -19.307   -19.345    -0.037     (0)  
    Ca[14C]O2[18O]   8.103e-21   8.117e-21   -20.091   -20.091     0.001     (0)  
    H[14C]O[18O]2-   4.655e-21   4.259e-21   -20.332   -20.371    -0.039     (0)  
    H[14C][18O]2O-   4.655e-21   4.259e-21   -20.332   -20.371    -0.039     (0)  
@@ -34903,29 +34864,29 @@ O(0)          1.023e-12
 [18O](-2)     1.109e-01
    H2[18O]         1.108e-01   1.991e-03    -0.955    -2.701    -1.746     (0)  
    HCO2[18O]-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
-   HC[18O]O2-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    HCO[18O]O-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
+   HC[18O]O2-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-[18O](0)      2.036e-15
-   O[18O]          2.032e-15   2.036e-15   -14.692   -14.691     0.001     (0)  
-   [18O]2          2.027e-18   2.031e-18   -17.693   -17.692     0.001     (0)  
+[18O](0)      5.498e-16
+   O[18O]          5.487e-16   5.496e-16   -15.261   -15.260     0.001     (0)  
+   [18O]2          5.473e-19   5.482e-19   -18.262   -18.261     0.001     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
   [13C][18O]2(g)   -8.86    -10.36   -1.50  [13C][18O]2
-  [13C]H4(g)     -125.29   -128.15   -2.86  [13C]H4
+  [13C]H4(g)     -124.15   -127.01   -2.86  [13C]H4
   [13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
   [13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
   [14C][18O]2(g)  -19.51    -21.01   -1.50  [14C][18O]2
-  [14C]H4(g)     -135.94   -138.80   -2.86  [14C]H4
+  [14C]H4(g)     -134.80   -137.66   -2.86  [14C]H4
   [14C]O2(g)      -14.14    -15.61   -1.47  [14C]O2
   [14C]O[18O](g)  -16.53    -18.31   -1.79  [14C]O[18O]
-  [18O]2(g)       -15.40    -17.69   -2.29  [18O]2
+  [18O]2(g)       -15.97    -18.26   -2.29  [18O]2
   C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
   Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
   Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
@@ -34939,14 +34900,14 @@ O(0)          1.023e-12
   CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
   CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
   Calcite          -0.01     -8.49   -8.48  CaCO3
-  CH4(g)         -123.33   -126.19   -2.86  CH4
+  CH4(g)         -122.19   -125.05   -2.86  CH4
   CO2(g)           -1.53     -3.00   -1.47  CO2
   CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-  H2(g)           -36.89    -40.04   -3.15  H2
+  H2(g)           -36.61    -39.76   -3.15  H2
   H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
   H2O(g)           -1.51     -0.00    1.51  H2O
-  O2(g)            -9.40    -12.29   -2.89  O2
-  O[18O](g)       -12.10    -14.99   -2.89  O[18O]
+  O2(g)            -9.97    -12.86   -2.89  O2
+  O[18O](g)       -12.67    -15.56   -2.89  O[18O]
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -35010,7 +34971,7 @@ Calcite                                     1.11e-02
 
      R(18O)              	 1.99519e-03	        -4.9925  permil    
      R(13C)              	 1.11167e-02	        -5.6794  permil    
-     R(14C)              	 2.40567e-13	         20.458  pmc       
+     R(14C)              	 2.40566e-13	         20.458  pmc       
      R(18O) H2O(l)       	 1.99519e-03	         -4.994  permil    
      R(18O) OH-          	 1.92122e-03	        -41.881  permil    
      R(18O) H3O+         	 2.04132e-03	         18.014  permil    
@@ -35036,12 +34997,12 @@ Calcite                                     1.11e-02
 
 Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
 Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
-Alpha 18O O2(aq)/H2O(l)                           1   -2.2639e-09             0
+Alpha 18O O2(aq)/H2O(l)                           1    -2.226e-09             0
 Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1   -5.8842e-12             0
+Alpha 18O HCO3-/H2O(l)                            1   -4.5519e-12             0
 Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
 Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1   -1.5348e-09             0
+Alpha 18O CO3-2/H2O(l)                            1   -1.6491e-09             0
 Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
 Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
 Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
@@ -35061,14 +35022,14 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.989      Charge balance
-                                       pe  =  11.460      Adjusted to redox equilibrium
+                                       pe  =  11.320      Adjusted to redox equilibrium
                         Activity of water  =   0.998
                  Ionic strength (mol/kgw)  =   7.138e-03
                        Mass of water (kg)  =   9.971e-01
                  Total alkalinity (eq/kg)  =   4.902e-03
                        Total CO2 (mol/kg)  =   5.840e-03
-                         Temperature (�C)  =  25.00
-                  Electrical balance (eq)  =   3.536e-13
+                         Temperature (°C)  =  25.00
+                  Electrical balance (eq)  =   1.824e-13
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
                                Iterations  =   3
                                   Total H  = 1.110126e+02
@@ -35077,30 +35038,30 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm�/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
    H3O+            1.111e-07   1.027e-07    -6.954    -6.989    -0.034      0.00
    OH-             1.063e-07   9.713e-08    -6.973    -7.013    -0.039     (0)  
    H2O             5.556e+01   9.980e-01     1.745    -0.001     0.000     18.07
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -126.195  -126.194     0.001     (0)  
+   CH4             0.000e+00   0.000e+00  -125.074  -125.073     0.001     (0)  
 C(4)          5.840e-03
    HCO3-           4.704e-03   4.303e-03    -2.328    -2.366    -0.039     (0)  
    CO2             9.958e-04   9.975e-04    -3.002    -3.001     0.001     (0)  
    CaHCO3+         9.933e-05   9.111e-05    -4.003    -4.040    -0.037     (0)  
-   HCO[18O]O-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    HCO2[18O]-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
+   HCO[18O]O-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    HC[18O]O2-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    CaCO3           5.461e-06   5.470e-06    -5.263    -5.262     0.001     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CO3-2           2.801e-06   1.962e-06    -5.553    -5.707    -0.155     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaCO2[18O]      3.269e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-   HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HCO[18O]2-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HC[18O]2O-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
+   HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    CO2[18O]-2      1.677e-08   1.175e-08    -7.776    -7.930    -0.155     (0)  
 Ca            2.451e-03
    Ca+2            2.345e-03   1.659e-03    -2.630    -2.780    -0.150     (0)  
@@ -35108,23 +35069,23 @@ Ca            2.451e-03
    CaCO3           5.461e-06   5.470e-06    -5.263    -5.262     0.001     (0)  
    CaH[13C]O3+     1.106e-06   1.014e-06    -5.956    -5.994    -0.037     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    Ca[13C]O3       6.071e-08   6.081e-08    -7.217    -7.216     0.001     (0)  
    CaCO2[18O]      3.269e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-H(0)          0.000e+00
-   H2              0.000e+00   0.000e+00   -40.047   -40.046     0.001     (0)  
-O(0)          1.030e-12
-   O2              5.129e-13   5.138e-13   -12.290   -12.289     0.001     (0)  
-   O[18O]          2.047e-15   2.050e-15   -14.689   -14.688     0.001     (0)  
+H(0)          3.422e-40
+   H2              1.711e-40   1.714e-40   -39.767   -39.766     0.001     (0)  
+O(0)          2.834e-13
+   O2              1.411e-13   1.414e-13   -12.850   -12.850     0.001     (0)  
+   O[18O]          5.631e-16   5.641e-16   -15.249   -15.249     0.001     (0)  
 [13C](-4)     0.000e+00
-   [13C]H4         0.000e+00   0.000e+00  -128.152  -128.151     0.001     (0)  
+   [13C]H4         0.000e+00   0.000e+00  -127.031  -127.030     0.001     (0)  
 [13C](4)      6.492e-05
    H[13C]O3-       5.237e-05   4.791e-05    -4.281    -4.320    -0.039     (0)  
    [13C]O2         1.099e-05   1.101e-05    -4.959    -4.958     0.001     (0)  
    CaH[13C]O3+     1.106e-06   1.014e-06    -5.956    -5.994    -0.037     (0)  
-   H[13C]O[18O]O-   1.045e-07   9.559e-08    -6.981    -7.020    -0.039     (0)  
    H[13C]O2[18O]-   1.045e-07   9.559e-08    -6.981    -7.020    -0.039     (0)  
+   H[13C]O[18O]O-   1.045e-07   9.559e-08    -6.981    -7.020    -0.039     (0)  
    H[13C][18O]O2-   1.045e-07   9.559e-08    -6.981    -7.020    -0.039     (0)  
    Ca[13C]O3       6.071e-08   6.081e-08    -7.217    -7.216     0.001     (0)  
    [13C]O[18O]     4.570e-08   4.578e-08    -7.340    -7.339     0.001     (0)  
@@ -35133,56 +35094,56 @@ O(0)          1.030e-12
    CaH[13C]O[18O]O+   2.206e-09   2.024e-09    -8.656    -8.694    -0.037     (0)  
    CaH[13C][18O]O2+   2.206e-09   2.024e-09    -8.656    -8.694    -0.037     (0)  
    Ca[13C]O2[18O]   3.634e-10   3.640e-10    -9.440    -9.439     0.001     (0)  
-   H[13C][18O]O[18O]-   2.085e-10   1.907e-10    -9.681    -9.720    -0.039     (0)  
-   H[13C][18O]2O-   2.085e-10   1.907e-10    -9.681    -9.720    -0.039     (0)  
    H[13C]O[18O]2-   2.085e-10   1.907e-10    -9.681    -9.720    -0.039     (0)  
+   H[13C][18O]2O-   2.085e-10   1.907e-10    -9.681    -9.720    -0.039     (0)  
+   H[13C][18O]O[18O]-   2.085e-10   1.907e-10    -9.681    -9.720    -0.039     (0)  
    [13C]O2[18O]-2   1.864e-10   1.306e-10    -9.730    -9.884    -0.155     (0)  
 [14C](-4)     0.000e+00
-   [14C]H4         0.000e+00   0.000e+00  -138.820  -138.819     0.001     (0)  
+   [14C]H4         0.000e+00   0.000e+00  -137.699  -137.698     0.001     (0)  
 [14C](4)      1.405e-15
    H[14C]O3-       1.135e-15   1.038e-15   -14.945   -14.984    -0.039     (0)  
    [14C]O2         2.361e-16   2.365e-16   -15.627   -15.626     0.001     (0)  
    CaH[14C]O3+     2.396e-17   2.198e-17   -16.620   -16.658    -0.037     (0)  
-   H[14C][18O]O2-   2.264e-18   2.072e-18   -17.645   -17.684    -0.039     (0)  
-   H[14C]O[18O]O-   2.264e-18   2.072e-18   -17.645   -17.684    -0.039     (0)  
    H[14C]O2[18O]-   2.264e-18   2.072e-18   -17.645   -17.684    -0.039     (0)  
+   H[14C]O[18O]O-   2.264e-18   2.072e-18   -17.645   -17.684    -0.039     (0)  
+   H[14C][18O]O2-   2.264e-18   2.072e-18   -17.645   -17.684    -0.039     (0)  
    Ca[14C]O3       1.314e-18   1.316e-18   -17.881   -17.881     0.001     (0)  
    [14C]O[18O]     9.820e-19   9.836e-19   -18.008   -18.007     0.001     (0)  
    [14C]O3-2       6.739e-19   4.721e-19   -18.171   -18.326    -0.155     (0)  
    CaH[14C]O2[18O]+   4.781e-20   4.386e-20   -19.320   -19.358    -0.037     (0)  
-   CaH[14C][18O]O2+   4.781e-20   4.386e-20   -19.320   -19.358    -0.037     (0)  
    CaH[14C]O[18O]O+   4.781e-20   4.386e-20   -19.320   -19.358    -0.037     (0)  
+   CaH[14C][18O]O2+   4.781e-20   4.386e-20   -19.320   -19.358    -0.037     (0)  
    Ca[14C]O2[18O]   7.864e-21   7.877e-21   -20.104   -20.104     0.001     (0)  
+   H[14C]O[18O]2-   4.518e-21   4.133e-21   -20.345   -20.384    -0.039     (0)  
    H[14C][18O]2O-   4.518e-21   4.133e-21   -20.345   -20.384    -0.039     (0)  
    H[14C][18O]O[18O]-   4.518e-21   4.133e-21   -20.345   -20.384    -0.039     (0)  
-   H[14C]O[18O]2-   4.518e-21   4.133e-21   -20.345   -20.384    -0.039     (0)  
    [14C]O2[18O]-2   4.034e-21   2.826e-21   -20.394   -20.549    -0.155     (0)  
 [18O](-2)     1.109e-01
    H2[18O]         1.108e-01   1.991e-03    -0.955    -2.701    -1.746     (0)  
    HCO2[18O]-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
-   HC[18O]O2-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    HCO[18O]O-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
+   HC[18O]O2-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-[18O](0)      2.051e-15
-   O[18O]          2.047e-15   2.050e-15   -14.689   -14.688     0.001     (0)  
-   [18O]2          2.042e-18   2.045e-18   -17.690   -17.689     0.001     (0)  
+   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+[18O](0)      5.643e-16
+   O[18O]          5.631e-16   5.641e-16   -15.249   -15.249     0.001     (0)  
+   [18O]2          5.618e-19   5.627e-19   -18.250   -18.250     0.001     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
   [13C][18O]2(g)   -8.86    -10.36   -1.50  [13C][18O]2
-  [13C]H4(g)     -125.29   -128.15   -2.86  [13C]H4
+  [13C]H4(g)     -124.17   -127.03   -2.86  [13C]H4
   [13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
   [13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
   [14C][18O]2(g)  -19.52    -21.03   -1.50  [14C][18O]2
-  [14C]H4(g)     -135.96   -138.82   -2.86  [14C]H4
+  [14C]H4(g)     -134.84   -137.70   -2.86  [14C]H4
   [14C]O2(g)      -14.16    -15.63   -1.47  [14C]O2
   [14C]O[18O](g)  -16.54    -18.33   -1.79  [14C]O[18O]
-  [18O]2(g)       -15.40    -17.69   -2.29  [18O]2
+  [18O]2(g)       -15.96    -18.25   -2.29  [18O]2
   C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
   Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
   Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
@@ -35196,14 +35157,14 @@ O(0)          1.030e-12
   CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
   CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
   Calcite          -0.01     -8.49   -8.48  CaCO3
-  CH4(g)         -123.33   -126.19   -2.86  CH4
+  CH4(g)         -122.21   -125.07   -2.86  CH4
   CO2(g)           -1.53     -3.00   -1.47  CO2
   CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-  H2(g)           -36.90    -40.05   -3.15  H2
+  H2(g)           -36.62    -39.77   -3.15  H2
   H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
   H2O(g)           -1.51     -0.00    1.51  H2O
-  O2(g)            -9.40    -12.29   -2.89  O2
-  O[18O](g)       -12.10    -14.99   -2.89  O[18O]
+  O2(g)            -9.96    -12.85   -2.89  O2
+  O[18O](g)       -12.66    -15.55   -2.89  O[18O]
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -35273,7 +35234,7 @@ Calcite                                     1.16e-02
      R(18O) H3O+         	 2.04132e-03	         18.014  permil    
      R(18O) O2(aq)       	 1.99519e-03	        -4.9939  permil    
      R(13C) CO2(aq)      	 1.10385e-02	        -12.673  permil    
-     R(14C) CO2(aq)      	 2.30321e-13	         19.587  pmc       
+     R(14C) CO2(aq)      	 2.30320e-13	         19.587  pmc       
      R(18O) CO2(aq)      	 2.07915e-03	          36.88  permil    
      R(18O) HCO3-        	 1.99519e-03	        -4.9939  permil    
      R(13C) HCO3-        	 1.11345e-02	        -4.0835  permil    
@@ -35293,12 +35254,12 @@ Calcite                                     1.16e-02
 
 Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
 Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
-Alpha 18O O2(aq)/H2O(l)                           1   -2.2284e-09             0
+Alpha 18O O2(aq)/H2O(l)                           1   -2.2243e-09             0
 Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1   -2.7756e-12             0
+Alpha 18O HCO3-/H2O(l)                            1   -6.7724e-12             0
 Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
 Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1   -1.6918e-09             0
+Alpha 18O CO3-2/H2O(l)                            1   -1.6718e-09             0
 Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
 Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
 Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
@@ -35318,14 +35279,14 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.989      Charge balance
-                                       pe  =  11.461      Adjusted to redox equilibrium
+                                       pe  =  11.321      Adjusted to redox equilibrium
                         Activity of water  =   0.998
                  Ionic strength (mol/kgw)  =   7.138e-03
                        Mass of water (kg)  =   9.971e-01
                  Total alkalinity (eq/kg)  =   4.902e-03
                        Total CO2 (mol/kg)  =   5.840e-03
-                         Temperature (�C)  =  25.00
-                  Electrical balance (eq)  =   3.536e-13
+                         Temperature (°C)  =  25.00
+                  Electrical balance (eq)  =   1.824e-13
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
                                Iterations  =   3
                                   Total H  = 1.110126e+02
@@ -35334,20 +35295,20 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm�/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
    H3O+            1.111e-07   1.027e-07    -6.954    -6.989    -0.034      0.00
    OH-             1.063e-07   9.713e-08    -6.973    -7.013    -0.039     (0)  
    H2O             5.556e+01   9.980e-01     1.745    -0.001     0.000     18.07
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -126.197  -126.196     0.001     (0)  
+   CH4             0.000e+00   0.000e+00  -125.082  -125.081     0.001     (0)  
 C(4)          5.840e-03
    HCO3-           4.704e-03   4.303e-03    -2.328    -2.366    -0.039     (0)  
    CO2             9.958e-04   9.975e-04    -3.002    -3.001     0.001     (0)  
    CaHCO3+         9.933e-05   9.111e-05    -4.003    -4.040    -0.037     (0)  
    HCO2[18O]-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
-   HC[18O]O2-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    HCO[18O]O-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
+   HC[18O]O2-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    CaCO3           5.461e-06   5.470e-06    -5.263    -5.262     0.001     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CO3-2           2.801e-06   1.962e-06    -5.553    -5.707    -0.155     (0)  
@@ -35355,9 +35316,9 @@ C(4)          5.840e-03
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaCO2[18O]      3.269e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-   HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HCO[18O]2-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HC[18O]2O-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
+   HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    CO2[18O]-2      1.677e-08   1.175e-08    -7.776    -7.930    -0.155     (0)  
 Ca            2.451e-03
    Ca+2            2.345e-03   1.659e-03    -2.630    -2.780    -0.150     (0)  
@@ -35365,81 +35326,81 @@ Ca            2.451e-03
    CaCO3           5.461e-06   5.470e-06    -5.263    -5.262     0.001     (0)  
    CaH[13C]O3+     1.106e-06   1.015e-06    -5.956    -5.994    -0.037     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    Ca[13C]O3       6.072e-08   6.082e-08    -7.217    -7.216     0.001     (0)  
    CaCO2[18O]      3.269e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-H(0)          0.000e+00
-   H2              0.000e+00   0.000e+00   -40.048   -40.047     0.001     (0)  
-O(0)          1.033e-12
-   O2              5.142e-13   5.151e-13   -12.289   -12.288     0.001     (0)  
-   O[18O]          2.052e-15   2.055e-15   -14.688   -14.687     0.001     (0)  
+H(0)          3.407e-40
+   H2              1.703e-40   1.706e-40   -39.769   -39.768     0.001     (0)  
+O(0)          2.860e-13
+   O2              1.424e-13   1.426e-13   -12.846   -12.846     0.001     (0)  
+   O[18O]          5.683e-16   5.692e-16   -15.245   -15.245     0.001     (0)  
 [13C](-4)     0.000e+00
-   [13C]H4         0.000e+00   0.000e+00  -128.154  -128.153     0.001     (0)  
+   [13C]H4         0.000e+00   0.000e+00  -127.039  -127.038     0.001     (0)  
 [13C](4)      6.493e-05
    H[13C]O3-       5.237e-05   4.791e-05    -4.281    -4.320    -0.039     (0)  
    [13C]O2         1.099e-05   1.101e-05    -4.959    -4.958     0.001     (0)  
    CaH[13C]O3+     1.106e-06   1.015e-06    -5.956    -5.994    -0.037     (0)  
    H[13C]O2[18O]-   1.045e-07   9.560e-08    -6.981    -7.020    -0.039     (0)  
-   H[13C][18O]O2-   1.045e-07   9.560e-08    -6.981    -7.020    -0.039     (0)  
    H[13C]O[18O]O-   1.045e-07   9.560e-08    -6.981    -7.020    -0.039     (0)  
+   H[13C][18O]O2-   1.045e-07   9.560e-08    -6.981    -7.020    -0.039     (0)  
    Ca[13C]O3       6.072e-08   6.082e-08    -7.217    -7.216     0.001     (0)  
    [13C]O[18O]     4.571e-08   4.579e-08    -7.340    -7.339     0.001     (0)  
    [13C]O3-2       3.115e-08   2.182e-08    -7.507    -7.661    -0.155     (0)  
+   CaH[13C]O2[18O]+   2.207e-09   2.024e-09    -8.656    -8.694    -0.037     (0)  
    CaH[13C]O[18O]O+   2.207e-09   2.024e-09    -8.656    -8.694    -0.037     (0)  
    CaH[13C][18O]O2+   2.207e-09   2.024e-09    -8.656    -8.694    -0.037     (0)  
-   CaH[13C]O2[18O]+   2.207e-09   2.024e-09    -8.656    -8.694    -0.037     (0)  
    Ca[13C]O2[18O]   3.634e-10   3.640e-10    -9.440    -9.439     0.001     (0)  
-   H[13C][18O]O[18O]-   2.085e-10   1.907e-10    -9.681    -9.720    -0.039     (0)  
-   H[13C][18O]2O-   2.085e-10   1.907e-10    -9.681    -9.720    -0.039     (0)  
    H[13C]O[18O]2-   2.085e-10   1.907e-10    -9.681    -9.720    -0.039     (0)  
+   H[13C][18O]2O-   2.085e-10   1.907e-10    -9.681    -9.720    -0.039     (0)  
+   H[13C][18O]O[18O]-   2.085e-10   1.907e-10    -9.681    -9.720    -0.039     (0)  
    [13C]O2[18O]-2   1.864e-10   1.306e-10    -9.729    -9.884    -0.155     (0)  
 [14C](-4)     0.000e+00
-   [14C]H4         0.000e+00   0.000e+00  -138.835  -138.834     0.001     (0)  
+   [14C]H4         0.000e+00   0.000e+00  -137.719  -137.719     0.001     (0)  
 [14C](4)      1.365e-15
    H[14C]O3-       1.102e-15   1.008e-15   -14.958   -14.996    -0.039     (0)  
    [14C]O2         2.294e-16   2.297e-16   -15.639   -15.639     0.001     (0)  
    CaH[14C]O3+     2.328e-17   2.135e-17   -16.633   -16.671    -0.037     (0)  
-   H[14C][18O]O2-   2.199e-18   2.012e-18   -17.658   -17.696    -0.039     (0)  
-   H[14C]O[18O]O-   2.199e-18   2.012e-18   -17.658   -17.696    -0.039     (0)  
    H[14C]O2[18O]-   2.199e-18   2.012e-18   -17.658   -17.696    -0.039     (0)  
+   H[14C]O[18O]O-   2.199e-18   2.012e-18   -17.658   -17.696    -0.039     (0)  
+   H[14C][18O]O2-   2.199e-18   2.012e-18   -17.658   -17.696    -0.039     (0)  
    Ca[14C]O3       1.276e-18   1.278e-18   -17.894   -17.893     0.001     (0)  
    [14C]O[18O]     9.537e-19   9.553e-19   -18.021   -18.020     0.001     (0)  
    [14C]O3-2       6.546e-19   4.586e-19   -18.184   -18.339    -0.155     (0)  
    CaH[14C]O2[18O]+   4.644e-20   4.260e-20   -19.333   -19.371    -0.037     (0)  
-   CaH[14C][18O]O2+   4.644e-20   4.260e-20   -19.333   -19.371    -0.037     (0)  
    CaH[14C]O[18O]O+   4.644e-20   4.260e-20   -19.333   -19.371    -0.037     (0)  
+   CaH[14C][18O]O2+   4.644e-20   4.260e-20   -19.333   -19.371    -0.037     (0)  
    Ca[14C]O2[18O]   7.638e-21   7.650e-21   -20.117   -20.116     0.001     (0)  
-   H[14C][18O]O[18O]-   4.388e-21   4.014e-21   -20.358   -20.396    -0.039     (0)  
    H[14C]O[18O]2-   4.388e-21   4.014e-21   -20.358   -20.396    -0.039     (0)  
    H[14C][18O]2O-   4.388e-21   4.014e-21   -20.358   -20.396    -0.039     (0)  
+   H[14C][18O]O[18O]-   4.388e-21   4.014e-21   -20.358   -20.396    -0.039     (0)  
    [14C]O2[18O]-2   3.918e-21   2.745e-21   -20.407   -20.561    -0.155     (0)  
 [18O](-2)     1.109e-01
    H2[18O]         1.108e-01   1.991e-03    -0.955    -2.701    -1.746     (0)  
    HCO2[18O]-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
-   HC[18O]O2-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    HCO[18O]O-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
+   HC[18O]O2-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-[18O](0)      2.056e-15
-   O[18O]          2.052e-15   2.055e-15   -14.688   -14.687     0.001     (0)  
-   [18O]2          2.047e-18   2.050e-18   -17.689   -17.688     0.001     (0)  
+[18O](0)      5.694e-16
+   O[18O]          5.683e-16   5.692e-16   -15.245   -15.245     0.001     (0)  
+   [18O]2          5.669e-19   5.678e-19   -18.247   -18.246     0.001     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
   [13C][18O]2(g)   -8.86    -10.36   -1.50  [13C][18O]2
-  [13C]H4(g)     -125.29   -128.15   -2.86  [13C]H4
+  [13C]H4(g)     -124.18   -127.04   -2.86  [13C]H4
   [13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
   [13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
   [14C][18O]2(g)  -19.54    -21.04   -1.50  [14C][18O]2
-  [14C]H4(g)     -135.97   -138.83   -2.86  [14C]H4
+  [14C]H4(g)     -134.86   -137.72   -2.86  [14C]H4
   [14C]O2(g)      -14.17    -15.64   -1.47  [14C]O2
   [14C]O[18O](g)  -16.55    -18.34   -1.79  [14C]O[18O]
-  [18O]2(g)       -15.40    -17.69   -2.29  [18O]2
+  [18O]2(g)       -15.96    -18.25   -2.29  [18O]2
   C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
   Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
   Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
@@ -35453,14 +35414,14 @@ O(0)          1.033e-12
   CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
   CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
   Calcite          -0.01     -8.49   -8.48  CaCO3
-  CH4(g)         -123.34   -126.20   -2.86  CH4
+  CH4(g)         -122.22   -125.08   -2.86  CH4
   CO2(g)           -1.53     -3.00   -1.47  CO2
   CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-  H2(g)           -36.90    -40.05   -3.15  H2
+  H2(g)           -36.62    -39.77   -3.15  H2
   H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
   H2O(g)           -1.51     -0.00    1.51  H2O
-  O2(g)            -9.40    -12.29   -2.89  O2
-  O[18O](g)       -12.10    -14.99   -2.89  O[18O]
+  O2(g)            -9.95    -12.85   -2.89  O2
+  O[18O](g)       -12.65    -15.55   -2.89  O[18O]
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -35530,7 +35491,7 @@ Calcite                                     1.21e-02
      R(18O) H3O+         	 2.04132e-03	         18.014  permil    
      R(18O) O2(aq)       	 1.99519e-03	        -4.9937  permil    
      R(13C) CO2(aq)      	 1.10398e-02	        -12.558  permil    
-     R(14C) CO2(aq)      	 2.23889e-13	          19.04  pmc       
+     R(14C) CO2(aq)      	 2.23888e-13	          19.04  pmc       
      R(18O) CO2(aq)      	 2.07915e-03	          36.88  permil    
      R(18O) HCO3-        	 1.99519e-03	        -4.9937  permil    
      R(13C) HCO3-        	 1.11358e-02	         -3.967  permil    
@@ -35550,12 +35511,12 @@ Calcite                                     1.21e-02
 
 Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
 Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
-Alpha 18O O2(aq)/H2O(l)                           1   -2.2582e-09             0
+Alpha 18O O2(aq)/H2O(l)                           1    -2.253e-09             0
 Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1             0             0
+Alpha 18O HCO3-/H2O(l)                            1   -2.9976e-12             0
 Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
 Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1   -1.6868e-09             0
+Alpha 18O CO3-2/H2O(l)                            1   -1.6643e-09             0
 Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
 Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
 Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
@@ -35575,14 +35536,14 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.989      Charge balance
-                                       pe  =  11.459      Adjusted to redox equilibrium
+                                       pe  =  11.317      Adjusted to redox equilibrium
                         Activity of water  =   0.998
                  Ionic strength (mol/kgw)  =   7.138e-03
                        Mass of water (kg)  =   9.971e-01
                  Total alkalinity (eq/kg)  =   4.902e-03
                        Total CO2 (mol/kg)  =   5.840e-03
-                         Temperature (�C)  =  25.00
-                  Electrical balance (eq)  =   3.536e-13
+                         Temperature (°C)  =  25.00
+                  Electrical balance (eq)  =   1.824e-13
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
                                Iterations  =   3
                                   Total H  = 1.110126e+02
@@ -35591,30 +35552,30 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm�/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
    H3O+            1.111e-07   1.027e-07    -6.954    -6.989    -0.034      0.00
    OH-             1.063e-07   9.713e-08    -6.973    -7.013    -0.039     (0)  
    H2O             5.556e+01   9.980e-01     1.745    -0.001     0.000     18.07
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -126.182  -126.181     0.001     (0)  
+   CH4             0.000e+00   0.000e+00  -125.049  -125.049     0.001     (0)  
 C(4)          5.840e-03
    HCO3-           4.704e-03   4.303e-03    -2.328    -2.366    -0.039     (0)  
    CO2             9.958e-04   9.975e-04    -3.002    -3.001     0.001     (0)  
    CaHCO3+         9.933e-05   9.111e-05    -4.003    -4.040    -0.037     (0)  
-   HC[18O]O2-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    HCO2[18O]-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
+   HCO[18O]O-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
+   HC[18O]O2-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    CaCO3           5.461e-06   5.470e-06    -5.263    -5.262     0.001     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CO3-2           2.801e-06   1.962e-06    -5.553    -5.707    -0.155     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaCO2[18O]      3.269e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-   HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HCO[18O]2-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HC[18O]2O-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
+   HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    CO2[18O]-2      1.677e-08   1.175e-08    -7.776    -7.930    -0.155     (0)  
 Ca            2.451e-03
    Ca+2            2.345e-03   1.659e-03    -2.630    -2.780    -0.150     (0)  
@@ -35622,50 +35583,50 @@ Ca            2.451e-03
    CaCO3           5.461e-06   5.470e-06    -5.263    -5.262     0.001     (0)  
    CaH[13C]O3+     1.106e-06   1.015e-06    -5.956    -5.994    -0.037     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    Ca[13C]O3       6.072e-08   6.082e-08    -7.217    -7.216     0.001     (0)  
    CaCO2[18O]      3.269e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-H(0)          0.000e+00
-   H2              0.000e+00   0.000e+00   -40.044   -40.043     0.001     (0)  
-O(0)          1.015e-12
-   O2              5.054e-13   5.062e-13   -12.296   -12.296     0.001     (0)  
-   O[18O]          2.017e-15   2.020e-15   -14.695   -14.695     0.001     (0)  
+H(0)          3.471e-40
+   H2              1.735e-40   1.738e-40   -39.761   -39.760     0.001     (0)  
+O(0)          2.755e-13
+   O2              1.372e-13   1.374e-13   -12.863   -12.862     0.001     (0)  
+   O[18O]          5.474e-16   5.483e-16   -15.262   -15.261     0.001     (0)  
 [13C](-4)     0.000e+00
-   [13C]H4         0.000e+00   0.000e+00  -128.139  -128.138     0.001     (0)  
+   [13C]H4         0.000e+00   0.000e+00  -127.006  -127.006     0.001     (0)  
 [13C](4)      6.494e-05
    H[13C]O3-       5.238e-05   4.792e-05    -4.281    -4.319    -0.039     (0)  
    [13C]O2         1.099e-05   1.101e-05    -4.959    -4.958     0.001     (0)  
    CaH[13C]O3+     1.106e-06   1.015e-06    -5.956    -5.994    -0.037     (0)  
-   H[13C][18O]O2-   1.045e-07   9.561e-08    -6.981    -7.020    -0.039     (0)  
-   H[13C]O[18O]O-   1.045e-07   9.561e-08    -6.981    -7.020    -0.039     (0)  
    H[13C]O2[18O]-   1.045e-07   9.561e-08    -6.981    -7.020    -0.039     (0)  
+   H[13C]O[18O]O-   1.045e-07   9.561e-08    -6.981    -7.020    -0.039     (0)  
+   H[13C][18O]O2-   1.045e-07   9.561e-08    -6.981    -7.020    -0.039     (0)  
    Ca[13C]O3       6.072e-08   6.082e-08    -7.217    -7.216     0.001     (0)  
    [13C]O[18O]     4.572e-08   4.579e-08    -7.340    -7.339     0.001     (0)  
    [13C]O3-2       3.115e-08   2.182e-08    -7.507    -7.661    -0.155     (0)  
-   CaH[13C][18O]O2+   2.207e-09   2.024e-09    -8.656    -8.694    -0.037     (0)  
    CaH[13C]O2[18O]+   2.207e-09   2.024e-09    -8.656    -8.694    -0.037     (0)  
    CaH[13C]O[18O]O+   2.207e-09   2.024e-09    -8.656    -8.694    -0.037     (0)  
+   CaH[13C][18O]O2+   2.207e-09   2.024e-09    -8.656    -8.694    -0.037     (0)  
    Ca[13C]O2[18O]   3.635e-10   3.641e-10    -9.440    -9.439     0.001     (0)  
-   H[13C][18O]O[18O]-   2.085e-10   1.908e-10    -9.681    -9.720    -0.039     (0)  
-   H[13C][18O]2O-   2.085e-10   1.908e-10    -9.681    -9.720    -0.039     (0)  
    H[13C]O[18O]2-   2.085e-10   1.908e-10    -9.681    -9.720    -0.039     (0)  
+   H[13C][18O]2O-   2.085e-10   1.908e-10    -9.681    -9.720    -0.039     (0)  
+   H[13C][18O]O[18O]-   2.085e-10   1.908e-10    -9.681    -9.720    -0.039     (0)  
    [13C]O2[18O]-2   1.864e-10   1.306e-10    -9.729    -9.884    -0.155     (0)  
 [14C](-4)     0.000e+00
-   [14C]H4         0.000e+00   0.000e+00  -138.832  -138.831     0.001     (0)  
+   [14C]H4         0.000e+00   0.000e+00  -137.699  -137.699     0.001     (0)  
 [14C](4)      1.326e-15
    H[14C]O3-       1.071e-15   9.803e-16   -14.970   -15.009    -0.039     (0)  
    [14C]O2         2.230e-16   2.233e-16   -15.652   -15.651     0.001     (0)  
    CaH[14C]O3+     2.263e-17   2.076e-17   -16.645   -16.683    -0.037     (0)  
-   H[14C][18O]O2-   2.138e-18   1.956e-18   -17.670   -17.709    -0.039     (0)  
-   H[14C]O[18O]O-   2.138e-18   1.956e-18   -17.670   -17.709    -0.039     (0)  
    H[14C]O2[18O]-   2.138e-18   1.956e-18   -17.670   -17.709    -0.039     (0)  
+   H[14C]O[18O]O-   2.138e-18   1.956e-18   -17.670   -17.709    -0.039     (0)  
+   H[14C][18O]O2-   2.138e-18   1.956e-18   -17.670   -17.709    -0.039     (0)  
    Ca[14C]O3       1.240e-18   1.242e-18   -17.906   -17.906     0.001     (0)  
    [14C]O[18O]     9.271e-19   9.286e-19   -18.033   -18.032     0.001     (0)  
    [14C]O3-2       6.363e-19   4.458e-19   -18.196   -18.351    -0.155     (0)  
    CaH[14C]O2[18O]+   4.514e-20   4.141e-20   -19.345   -19.383    -0.037     (0)  
-   CaH[14C][18O]O2+   4.514e-20   4.141e-20   -19.345   -19.383    -0.037     (0)  
    CaH[14C]O[18O]O+   4.514e-20   4.141e-20   -19.345   -19.383    -0.037     (0)  
+   CaH[14C][18O]O2+   4.514e-20   4.141e-20   -19.345   -19.383    -0.037     (0)  
    Ca[14C]O2[18O]   7.424e-21   7.437e-21   -20.129   -20.129     0.001     (0)  
    H[14C]O[18O]2-   4.265e-21   3.902e-21   -20.370   -20.409    -0.039     (0)  
    H[14C][18O]2O-   4.265e-21   3.902e-21   -20.370   -20.409    -0.039     (0)  
@@ -35674,29 +35635,29 @@ O(0)          1.015e-12
 [18O](-2)     1.109e-01
    H2[18O]         1.108e-01   1.991e-03    -0.955    -2.701    -1.746     (0)  
    HCO2[18O]-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
-   HC[18O]O2-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    HCO[18O]O-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
+   HC[18O]O2-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-[18O](0)      2.021e-15
-   O[18O]          2.017e-15   2.020e-15   -14.695   -14.695     0.001     (0)  
-   [18O]2          2.012e-18   2.015e-18   -17.696   -17.696     0.001     (0)  
+   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+[18O](0)      5.485e-16
+   O[18O]          5.474e-16   5.483e-16   -15.262   -15.261     0.001     (0)  
+   [18O]2          5.461e-19   5.470e-19   -18.263   -18.262     0.001     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
   [13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
-  [13C]H4(g)     -125.28   -128.14   -2.86  [13C]H4
+  [13C]H4(g)     -124.15   -127.01   -2.86  [13C]H4
   [13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
   [13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
   [14C][18O]2(g)  -19.55    -21.05   -1.50  [14C][18O]2
-  [14C]H4(g)     -135.97   -138.83   -2.86  [14C]H4
+  [14C]H4(g)     -134.84   -137.70   -2.86  [14C]H4
   [14C]O2(g)      -14.18    -15.65   -1.47  [14C]O2
   [14C]O[18O](g)  -16.56    -18.35   -1.79  [14C]O[18O]
-  [18O]2(g)       -15.41    -17.70   -2.29  [18O]2
+  [18O]2(g)       -15.97    -18.26   -2.29  [18O]2
   C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
   Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
   Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
@@ -35710,14 +35671,14 @@ O(0)          1.015e-12
   CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
   CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
   Calcite          -0.01     -8.49   -8.48  CaCO3
-  CH4(g)         -123.32   -126.18   -2.86  CH4
+  CH4(g)         -122.19   -125.05   -2.86  CH4
   CO2(g)           -1.53     -3.00   -1.47  CO2
   CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-  H2(g)           -36.89    -40.04   -3.15  H2
+  H2(g)           -36.61    -39.76   -3.15  H2
   H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
   H2O(g)           -1.51     -0.00    1.51  H2O
-  O2(g)            -9.40    -12.30   -2.89  O2
-  O[18O](g)       -12.10    -15.00   -2.89  O[18O]
+  O2(g)            -9.97    -12.86   -2.89  O2
+  O[18O](g)       -12.67    -15.56   -2.89  O[18O]
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -35807,12 +35768,12 @@ Calcite                                     1.26e-02
 
 Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
 Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
-Alpha 18O O2(aq)/H2O(l)                           1   -2.2539e-09             0
+Alpha 18O O2(aq)/H2O(l)                           1   -2.2486e-09             0
 Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1   -7.6605e-12             0
+Alpha 18O HCO3-/H2O(l)                            1    1.7764e-12             0
 Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
 Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1   -1.6466e-09             0
+Alpha 18O CO3-2/H2O(l)                            1   -1.6257e-09             0
 Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
 Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
 Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
@@ -35832,14 +35793,14 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.989      Charge balance
-                                       pe  =  11.455      Adjusted to redox equilibrium
+                                       pe  =  11.301      Adjusted to redox equilibrium
                         Activity of water  =   0.998
                  Ionic strength (mol/kgw)  =   7.138e-03
                        Mass of water (kg)  =   9.971e-01
                  Total alkalinity (eq/kg)  =   4.902e-03
                        Total CO2 (mol/kg)  =   5.840e-03
-                         Temperature (�C)  =  25.00
-                  Electrical balance (eq)  =   3.536e-13
+                         Temperature (°C)  =  25.00
+                  Electrical balance (eq)  =   1.824e-13
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
                                Iterations  =   3
                                   Total H  = 1.110126e+02
@@ -35848,19 +35809,19 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm�/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
    H3O+            1.111e-07   1.027e-07    -6.954    -6.989    -0.034      0.00
    OH-             1.063e-07   9.713e-08    -6.973    -7.013    -0.039     (0)  
    H2O             5.556e+01   9.980e-01     1.745    -0.001     0.000     18.07
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -126.155  -126.154     0.001     (0)  
+   CH4             0.000e+00   0.000e+00  -124.919  -124.918     0.001     (0)  
 C(4)          5.840e-03
    HCO3-           4.704e-03   4.303e-03    -2.328    -2.366    -0.039     (0)  
    CO2             9.958e-04   9.975e-04    -3.002    -3.001     0.001     (0)  
    CaHCO3+         9.933e-05   9.111e-05    -4.003    -4.040    -0.037     (0)  
-   HCO[18O]O-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    HCO2[18O]-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
+   HCO[18O]O-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    HC[18O]O2-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    CaCO3           5.461e-06   5.470e-06    -5.263    -5.262     0.001     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
@@ -35869,9 +35830,9 @@ C(4)          5.840e-03
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaCO2[18O]      3.269e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-   HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HCO[18O]2-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HC[18O]2O-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
+   HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    CO2[18O]-2      1.677e-08   1.175e-08    -7.776    -7.930    -0.155     (0)  
 Ca            2.451e-03
    Ca+2            2.345e-03   1.659e-03    -2.630    -2.780    -0.150     (0)  
@@ -35879,23 +35840,23 @@ Ca            2.451e-03
    CaCO3           5.461e-06   5.470e-06    -5.263    -5.262     0.001     (0)  
    CaH[13C]O3+     1.106e-06   1.015e-06    -5.956    -5.994    -0.037     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    Ca[13C]O3       6.073e-08   6.083e-08    -7.217    -7.216     0.001     (0)  
    CaCO2[18O]      3.269e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-H(0)          0.000e+00
-   H2              0.000e+00   0.000e+00   -40.037   -40.036     0.001     (0)  
-O(0)          9.836e-13
-   O2              4.898e-13   4.907e-13   -12.310   -12.309     0.001     (0)  
-   O[18O]          1.955e-15   1.958e-15   -14.709   -14.708     0.001     (0)  
+H(0)          3.742e-40
+   H2              1.871e-40   1.874e-40   -39.728   -39.727     0.001     (0)  
+O(0)          2.370e-13
+   O2              1.180e-13   1.182e-13   -12.928   -12.927     0.001     (0)  
+   O[18O]          4.710e-16   4.718e-16   -15.327   -15.326     0.001     (0)  
 [13C](-4)     0.000e+00
-   [13C]H4         0.000e+00   0.000e+00  -128.112  -128.111     0.001     (0)  
+   [13C]H4         0.000e+00   0.000e+00  -126.876  -126.875     0.001     (0)  
 [13C](4)      6.494e-05
    H[13C]O3-       5.238e-05   4.793e-05    -4.281    -4.319    -0.039     (0)  
    [13C]O2         1.099e-05   1.101e-05    -4.959    -4.958     0.001     (0)  
    CaH[13C]O3+     1.106e-06   1.015e-06    -5.956    -5.994    -0.037     (0)  
-   H[13C]O[18O]O-   1.045e-07   9.562e-08    -6.981    -7.019    -0.039     (0)  
    H[13C]O2[18O]-   1.045e-07   9.562e-08    -6.981    -7.019    -0.039     (0)  
+   H[13C]O[18O]O-   1.045e-07   9.562e-08    -6.981    -7.019    -0.039     (0)  
    H[13C][18O]O2-   1.045e-07   9.562e-08    -6.981    -7.019    -0.039     (0)  
    Ca[13C]O3       6.073e-08   6.083e-08    -7.217    -7.216     0.001     (0)  
    [13C]O[18O]     4.572e-08   4.580e-08    -7.340    -7.339     0.001     (0)  
@@ -35904,56 +35865,56 @@ O(0)          9.836e-13
    CaH[13C]O[18O]O+   2.207e-09   2.025e-09    -8.656    -8.694    -0.037     (0)  
    CaH[13C][18O]O2+   2.207e-09   2.025e-09    -8.656    -8.694    -0.037     (0)  
    Ca[13C]O2[18O]   3.635e-10   3.641e-10    -9.439    -9.439     0.001     (0)  
-   H[13C][18O]O[18O]-   2.085e-10   1.908e-10    -9.681    -9.719    -0.039     (0)  
-   H[13C][18O]2O-   2.085e-10   1.908e-10    -9.681    -9.719    -0.039     (0)  
    H[13C]O[18O]2-   2.085e-10   1.908e-10    -9.681    -9.719    -0.039     (0)  
+   H[13C][18O]2O-   2.085e-10   1.908e-10    -9.681    -9.719    -0.039     (0)  
+   H[13C][18O]O[18O]-   2.085e-10   1.908e-10    -9.681    -9.719    -0.039     (0)  
    [13C]O2[18O]-2   1.865e-10   1.306e-10    -9.729    -9.884    -0.155     (0)  
 [14C](-4)     0.000e+00
-   [14C]H4         0.000e+00   0.000e+00  -138.817  -138.816     0.001     (0)  
+   [14C]H4         0.000e+00   0.000e+00  -137.581  -137.580     0.001     (0)  
 [14C](4)      1.290e-15
    H[14C]O3-       1.042e-15   9.536e-16   -14.982   -15.021    -0.039     (0)  
    [14C]O2         2.169e-16   2.173e-16   -15.664   -15.663     0.001     (0)  
    CaH[14C]O3+     2.201e-17   2.019e-17   -16.657   -16.695    -0.037     (0)  
-   H[14C][18O]O2-   2.080e-18   1.903e-18   -17.682   -17.721    -0.039     (0)  
-   H[14C]O[18O]O-   2.080e-18   1.903e-18   -17.682   -17.721    -0.039     (0)  
    H[14C]O2[18O]-   2.080e-18   1.903e-18   -17.682   -17.721    -0.039     (0)  
+   H[14C]O[18O]O-   2.080e-18   1.903e-18   -17.682   -17.721    -0.039     (0)  
+   H[14C][18O]O2-   2.080e-18   1.903e-18   -17.682   -17.721    -0.039     (0)  
    Ca[14C]O3       1.207e-18   1.209e-18   -17.918   -17.918     0.001     (0)  
    [14C]O[18O]     9.019e-19   9.034e-19   -18.045   -18.044     0.001     (0)  
    [14C]O3-2       6.190e-19   4.336e-19   -18.208   -18.363    -0.155     (0)  
    CaH[14C]O2[18O]+   4.392e-20   4.029e-20   -19.357   -19.395    -0.037     (0)  
-   CaH[14C][18O]O2+   4.392e-20   4.029e-20   -19.357   -19.395    -0.037     (0)  
    CaH[14C]O[18O]O+   4.392e-20   4.029e-20   -19.357   -19.395    -0.037     (0)  
+   CaH[14C][18O]O2+   4.392e-20   4.029e-20   -19.357   -19.395    -0.037     (0)  
    Ca[14C]O2[18O]   7.223e-21   7.235e-21   -20.141   -20.141     0.001     (0)  
+   H[14C]O[18O]2-   4.149e-21   3.796e-21   -20.382   -20.421    -0.039     (0)  
    H[14C][18O]2O-   4.149e-21   3.796e-21   -20.382   -20.421    -0.039     (0)  
    H[14C][18O]O[18O]-   4.149e-21   3.796e-21   -20.382   -20.421    -0.039     (0)  
-   H[14C]O[18O]2-   4.149e-21   3.796e-21   -20.382   -20.421    -0.039     (0)  
    [14C]O2[18O]-2   3.705e-21   2.596e-21   -20.431   -20.586    -0.155     (0)  
 [18O](-2)     1.109e-01
    H2[18O]         1.108e-01   1.991e-03    -0.955    -2.701    -1.746     (0)  
    HCO2[18O]-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
-   HC[18O]O2-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    HCO[18O]O-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
+   HC[18O]O2-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-[18O](0)      1.959e-15
-   O[18O]          1.955e-15   1.958e-15   -14.709   -14.708     0.001     (0)  
-   [18O]2          1.950e-18   1.953e-18   -17.710   -17.709     0.001     (0)  
+[18O](0)      4.719e-16
+   O[18O]          4.710e-16   4.718e-16   -15.327   -15.326     0.001     (0)  
+   [18O]2          4.699e-19   4.706e-19   -18.328   -18.327     0.001     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
   [13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
-  [13C]H4(g)     -125.25   -128.11   -2.86  [13C]H4
+  [13C]H4(g)     -124.02   -126.88   -2.86  [13C]H4
   [13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
   [13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
   [14C][18O]2(g)  -19.56    -21.06   -1.50  [14C][18O]2
-  [14C]H4(g)     -135.96   -138.82   -2.86  [14C]H4
+  [14C]H4(g)     -134.72   -137.58   -2.86  [14C]H4
   [14C]O2(g)      -14.19    -15.66   -1.47  [14C]O2
   [14C]O[18O](g)  -16.58    -18.36   -1.79  [14C]O[18O]
-  [18O]2(g)       -15.42    -17.71   -2.29  [18O]2
+  [18O]2(g)       -16.04    -18.33   -2.29  [18O]2
   C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
   Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
   Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
@@ -35967,14 +35928,14 @@ O(0)          9.836e-13
   CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
   CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
   Calcite          -0.01     -8.49   -8.48  CaCO3
-  CH4(g)         -123.29   -126.15   -2.86  CH4
+  CH4(g)         -122.06   -124.92   -2.86  CH4
   CO2(g)           -1.53     -3.00   -1.47  CO2
   CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-  H2(g)           -36.89    -40.04   -3.15  H2
+  H2(g)           -36.58    -39.73   -3.15  H2
   H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
   H2O(g)           -1.51     -0.00    1.51  H2O
-  O2(g)            -9.42    -12.31   -2.89  O2
-  O[18O](g)       -12.12    -15.01   -2.89  O[18O]
+  O2(g)           -10.03    -12.93   -2.89  O2
+  O[18O](g)       -12.73    -15.63   -2.89  O[18O]
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -36064,12 +36025,12 @@ Calcite                                     1.31e-02
 
 Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
 Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
-Alpha 18O O2(aq)/H2O(l)                           1   -2.2834e-09             0
+Alpha 18O O2(aq)/H2O(l)                           1   -2.2766e-09             0
 Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1   -4.4409e-13             0
+Alpha 18O HCO3-/H2O(l)                            1   -6.1062e-12             0
 Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
 Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1   -1.7578e-09             0
+Alpha 18O CO3-2/H2O(l)                            1   -1.7346e-09             0
 Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
 Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
 Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
@@ -36089,14 +36050,14 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.989      Charge balance
-                                       pe  =  11.454      Adjusted to redox equilibrium
+                                       pe  =  11.300      Adjusted to redox equilibrium
                         Activity of water  =   0.998
                  Ionic strength (mol/kgw)  =   7.138e-03
                        Mass of water (kg)  =   9.971e-01
                  Total alkalinity (eq/kg)  =   4.902e-03
                        Total CO2 (mol/kg)  =   5.840e-03
-                         Temperature (�C)  =  25.00
-                  Electrical balance (eq)  =   3.535e-13
+                         Temperature (°C)  =  25.00
+                  Electrical balance (eq)  =   1.824e-13
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
                                Iterations  =   3
                                   Total H  = 1.110126e+02
@@ -36105,30 +36066,30 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm�/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
    H3O+            1.111e-07   1.027e-07    -6.954    -6.989    -0.034      0.00
    OH-             1.063e-07   9.713e-08    -6.973    -7.013    -0.039     (0)  
    H2O             5.556e+01   9.980e-01     1.745    -0.001     0.000     18.07
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -126.146  -126.146     0.001     (0)  
+   CH4             0.000e+00   0.000e+00  -124.910  -124.909     0.001     (0)  
 C(4)          5.840e-03
    HCO3-           4.704e-03   4.303e-03    -2.328    -2.366    -0.039     (0)  
    CO2             9.958e-04   9.975e-04    -3.002    -3.001     0.001     (0)  
    CaHCO3+         9.932e-05   9.111e-05    -4.003    -4.040    -0.037     (0)  
    HCO2[18O]-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
-   HC[18O]O2-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    HCO[18O]O-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
+   HC[18O]O2-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    CaCO3           5.461e-06   5.470e-06    -5.263    -5.262     0.001     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CO3-2           2.801e-06   1.962e-06    -5.553    -5.707    -0.155     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaCO2[18O]      3.269e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-   HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HCO[18O]2-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HC[18O]2O-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
+   HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    CO2[18O]-2      1.677e-08   1.175e-08    -7.776    -7.930    -0.155     (0)  
 Ca            2.451e-03
    Ca+2            2.345e-03   1.659e-03    -2.630    -2.780    -0.150     (0)  
@@ -36136,81 +36097,81 @@ Ca            2.451e-03
    CaCO3           5.461e-06   5.470e-06    -5.263    -5.262     0.001     (0)  
    CaH[13C]O3+     1.106e-06   1.015e-06    -5.956    -5.994    -0.037     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    Ca[13C]O3       6.074e-08   6.084e-08    -7.217    -7.216     0.001     (0)  
    CaCO2[18O]      3.269e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-H(0)          0.000e+00
-   H2              0.000e+00   0.000e+00   -40.035   -40.034     0.001     (0)  
-O(0)          9.740e-13
-   O2              4.851e-13   4.858e-13   -12.314   -12.313     0.001     (0)  
-   O[18O]          1.936e-15   1.939e-15   -14.713   -14.712     0.001     (0)  
+H(0)          3.760e-40
+   H2              1.880e-40   1.883e-40   -39.726   -39.725     0.001     (0)  
+O(0)          2.347e-13
+   O2              1.169e-13   1.171e-13   -12.932   -12.932     0.001     (0)  
+   O[18O]          4.663e-16   4.671e-16   -15.331   -15.331     0.001     (0)  
 [13C](-4)     0.000e+00
-   [13C]H4         0.000e+00   0.000e+00  -128.103  -128.103     0.001     (0)  
+   [13C]H4         0.000e+00   0.000e+00  -126.867  -126.866     0.001     (0)  
 [13C](4)      6.495e-05
    H[13C]O3-       5.239e-05   4.793e-05    -4.281    -4.319    -0.039     (0)  
    [13C]O2         1.100e-05   1.101e-05    -4.959    -4.958     0.001     (0)  
    CaH[13C]O3+     1.106e-06   1.015e-06    -5.956    -5.994    -0.037     (0)  
    H[13C]O2[18O]-   1.045e-07   9.563e-08    -6.981    -7.019    -0.039     (0)  
-   H[13C][18O]O2-   1.045e-07   9.563e-08    -6.981    -7.019    -0.039     (0)  
    H[13C]O[18O]O-   1.045e-07   9.563e-08    -6.981    -7.019    -0.039     (0)  
+   H[13C][18O]O2-   1.045e-07   9.563e-08    -6.981    -7.019    -0.039     (0)  
    Ca[13C]O3       6.074e-08   6.084e-08    -7.217    -7.216     0.001     (0)  
    [13C]O[18O]     4.573e-08   4.580e-08    -7.340    -7.339     0.001     (0)  
    [13C]O3-2       3.116e-08   2.183e-08    -7.506    -7.661    -0.155     (0)  
+   CaH[13C]O2[18O]+   2.207e-09   2.025e-09    -8.656    -8.694    -0.037     (0)  
    CaH[13C]O[18O]O+   2.207e-09   2.025e-09    -8.656    -8.694    -0.037     (0)  
    CaH[13C][18O]O2+   2.207e-09   2.025e-09    -8.656    -8.694    -0.037     (0)  
-   CaH[13C]O2[18O]+   2.207e-09   2.025e-09    -8.656    -8.694    -0.037     (0)  
    Ca[13C]O2[18O]   3.635e-10   3.641e-10    -9.439    -9.439     0.001     (0)  
-   H[13C][18O]O[18O]-   2.086e-10   1.908e-10    -9.681    -9.719    -0.039     (0)  
-   H[13C][18O]2O-   2.086e-10   1.908e-10    -9.681    -9.719    -0.039     (0)  
    H[13C]O[18O]2-   2.086e-10   1.908e-10    -9.681    -9.719    -0.039     (0)  
+   H[13C][18O]2O-   2.086e-10   1.908e-10    -9.681    -9.719    -0.039     (0)  
+   H[13C][18O]O[18O]-   2.086e-10   1.908e-10    -9.681    -9.719    -0.039     (0)  
    [13C]O2[18O]-2   1.865e-10   1.306e-10    -9.729    -9.884    -0.155     (0)  
 [14C](-4)     0.000e+00
-   [14C]H4         0.000e+00   0.000e+00  -138.820  -138.819     0.001     (0)  
+   [14C]H4         0.000e+00   0.000e+00  -137.584  -137.583     0.001     (0)  
 [14C](4)      1.256e-15
    H[14C]O3-       1.015e-15   9.284e-16   -14.994   -15.032    -0.039     (0)  
    [14C]O2         2.112e-16   2.115e-16   -15.675   -15.675     0.001     (0)  
    CaH[14C]O3+     2.143e-17   1.966e-17   -16.669   -16.706    -0.037     (0)  
-   H[14C][18O]O2-   2.025e-18   1.852e-18   -17.694   -17.732    -0.039     (0)  
-   H[14C]O[18O]O-   2.025e-18   1.852e-18   -17.694   -17.732    -0.039     (0)  
    H[14C]O2[18O]-   2.025e-18   1.852e-18   -17.694   -17.732    -0.039     (0)  
+   H[14C]O[18O]O-   2.025e-18   1.852e-18   -17.694   -17.732    -0.039     (0)  
+   H[14C][18O]O2-   2.025e-18   1.852e-18   -17.694   -17.732    -0.039     (0)  
    Ca[14C]O3       1.175e-18   1.177e-18   -17.930   -17.929     0.001     (0)  
    [14C]O[18O]     8.781e-19   8.795e-19   -18.056   -18.056     0.001     (0)  
    [14C]O3-2       6.026e-19   4.222e-19   -18.220   -18.375    -0.155     (0)  
    CaH[14C]O2[18O]+   4.276e-20   3.922e-20   -19.369   -19.406    -0.037     (0)  
-   CaH[14C][18O]O2+   4.276e-20   3.922e-20   -19.369   -19.406    -0.037     (0)  
    CaH[14C]O[18O]O+   4.276e-20   3.922e-20   -19.369   -19.406    -0.037     (0)  
+   CaH[14C][18O]O2+   4.276e-20   3.922e-20   -19.369   -19.406    -0.037     (0)  
    Ca[14C]O2[18O]   7.032e-21   7.043e-21   -20.153   -20.152     0.001     (0)  
-   H[14C][18O]O[18O]-   4.040e-21   3.696e-21   -20.394   -20.432    -0.039     (0)  
    H[14C]O[18O]2-   4.040e-21   3.696e-21   -20.394   -20.432    -0.039     (0)  
    H[14C][18O]2O-   4.040e-21   3.696e-21   -20.394   -20.432    -0.039     (0)  
+   H[14C][18O]O[18O]-   4.040e-21   3.696e-21   -20.394   -20.432    -0.039     (0)  
    [14C]O2[18O]-2   3.607e-21   2.527e-21   -20.443   -20.597    -0.155     (0)  
 [18O](-2)     1.109e-01
    H2[18O]         1.108e-01   1.991e-03    -0.955    -2.701    -1.746     (0)  
    HCO2[18O]-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
-   HC[18O]O2-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    HCO[18O]O-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
+   HC[18O]O2-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-[18O](0)      1.939e-15
-   O[18O]          1.936e-15   1.939e-15   -14.713   -14.712     0.001     (0)  
-   [18O]2          1.931e-18   1.934e-18   -17.714   -17.714     0.001     (0)  
+   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+[18O](0)      4.673e-16
+   O[18O]          4.663e-16   4.671e-16   -15.331   -15.331     0.001     (0)  
+   [18O]2          4.652e-19   4.660e-19   -18.332   -18.332     0.001     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
   [13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
-  [13C]H4(g)     -125.24   -128.10   -2.86  [13C]H4
+  [13C]H4(g)     -124.01   -126.87   -2.86  [13C]H4
   [13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
   [13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
   [14C][18O]2(g)  -19.57    -21.07   -1.50  [14C][18O]2
-  [14C]H4(g)     -135.96   -138.82   -2.86  [14C]H4
+  [14C]H4(g)     -134.72   -137.58   -2.86  [14C]H4
   [14C]O2(g)      -14.21    -15.67   -1.47  [14C]O2
   [14C]O[18O](g)  -16.59    -18.37   -1.79  [14C]O[18O]
-  [18O]2(g)       -15.42    -17.71   -2.29  [18O]2
+  [18O]2(g)       -16.04    -18.33   -2.29  [18O]2
   C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
   Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
   Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
@@ -36224,14 +36185,14 @@ O(0)          9.740e-13
   CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
   CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
   Calcite          -0.01     -8.49   -8.48  CaCO3
-  CH4(g)         -123.29   -126.15   -2.86  CH4
+  CH4(g)         -122.05   -124.91   -2.86  CH4
   CO2(g)           -1.53     -3.00   -1.47  CO2
   CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-  H2(g)           -36.88    -40.03   -3.15  H2
+  H2(g)           -36.58    -39.73   -3.15  H2
   H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
   H2O(g)           -1.51     -0.00    1.51  H2O
-  O2(g)            -9.42    -12.31   -2.89  O2
-  O[18O](g)       -12.12    -15.01   -2.89  O[18O]
+  O2(g)           -10.04    -12.93   -2.89  O2
+  O[18O](g)       -12.74    -15.63   -2.89  O[18O]
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -36308,7 +36269,7 @@ Calcite                                     1.36e-02
      R(14C) HCO3-        	 2.10191e-13	         17.875  pmc       
      R(18O) CO3-2        	 1.99519e-03	        -4.9933  permil    
      R(13C) CO3-2        	 1.11234e-02	        -5.0835  permil    
-     R(14C) CO3-2        	 2.09589e-13	         17.824  pmc       
+     R(14C) CO3-2        	 2.09588e-13	         17.824  pmc       
      R(18O) Calcite      	 2.05263e-03	         23.653  permil    
      R(13C) Calcite      	 1.11614e-02	        -1.6802  permil    
      R(14C) Calcite      	 2.11025e-13	         17.946  pmc       
@@ -36321,12 +36282,12 @@ Calcite                                     1.36e-02
 
 Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
 Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
-Alpha 18O O2(aq)/H2O(l)                           1   -2.2466e-09             0
+Alpha 18O O2(aq)/H2O(l)                           1   -2.2412e-09             0
 Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1   -1.3323e-12             0
+Alpha 18O HCO3-/H2O(l)                            1   -2.9976e-12             0
 Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
 Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1   -1.6311e-09             0
+Alpha 18O CO3-2/H2O(l)                            1   -1.6772e-09             0
 Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
 Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
 Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
@@ -36346,14 +36307,14 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.989      Charge balance
-                                       pe  =  11.453      Adjusted to redox equilibrium
+                                       pe  =  11.291      Adjusted to redox equilibrium
                         Activity of water  =   0.998
                  Ionic strength (mol/kgw)  =   7.138e-03
                        Mass of water (kg)  =   9.971e-01
                  Total alkalinity (eq/kg)  =   4.902e-03
                        Total CO2 (mol/kg)  =   5.840e-03
-                         Temperature (�C)  =  25.00
-                  Electrical balance (eq)  =   3.535e-13
+                         Temperature (°C)  =  25.00
+                  Electrical balance (eq)  =   1.824e-13
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
                                Iterations  =   3
                                   Total H  = 1.110126e+02
@@ -36362,20 +36323,20 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm�/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
    H3O+            1.111e-07   1.027e-07    -6.954    -6.989    -0.034      0.00
    OH-             1.063e-07   9.713e-08    -6.973    -7.013    -0.039     (0)  
    H2O             5.556e+01   9.980e-01     1.745    -0.001     0.000     18.07
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -126.137  -126.136     0.001     (0)  
+   CH4             0.000e+00   0.000e+00  -124.840  -124.839     0.001     (0)  
 C(4)          5.840e-03
    HCO3-           4.704e-03   4.303e-03    -2.328    -2.366    -0.039     (0)  
    CO2             9.958e-04   9.975e-04    -3.002    -3.001     0.001     (0)  
    CaHCO3+         9.932e-05   9.111e-05    -4.003    -4.040    -0.037     (0)  
-   HC[18O]O2-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    HCO2[18O]-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
+   HCO[18O]O-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
+   HC[18O]O2-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    CaCO3           5.461e-06   5.470e-06    -5.263    -5.262     0.001     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CO3-2           2.801e-06   1.962e-06    -5.553    -5.707    -0.155     (0)  
@@ -36383,9 +36344,9 @@ C(4)          5.840e-03
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaCO2[18O]      3.269e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-   HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HCO[18O]2-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HC[18O]2O-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
+   HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    CO2[18O]-2      1.677e-08   1.175e-08    -7.776    -7.930    -0.155     (0)  
 Ca            2.451e-03
    Ca+2            2.345e-03   1.659e-03    -2.630    -2.780    -0.150     (0)  
@@ -36393,50 +36354,50 @@ Ca            2.451e-03
    CaCO3           5.461e-06   5.470e-06    -5.263    -5.262     0.001     (0)  
    CaH[13C]O3+     1.106e-06   1.015e-06    -5.956    -5.994    -0.037     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    Ca[13C]O3       6.074e-08   6.084e-08    -7.217    -7.216     0.001     (0)  
    CaCO2[18O]      3.269e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-H(0)          0.000e+00
-   H2              0.000e+00   0.000e+00   -40.032   -40.032     0.001     (0)  
-O(0)          9.631e-13
-   O2              4.796e-13   4.804e-13   -12.319   -12.318     0.001     (0)  
-   O[18O]          1.914e-15   1.917e-15   -14.718   -14.717     0.001     (0)  
+H(0)          3.916e-40
+   H2              1.958e-40   1.961e-40   -39.708   -39.708     0.001     (0)  
+O(0)          2.164e-13
+   O2              1.078e-13   1.080e-13   -12.967   -12.967     0.001     (0)  
+   O[18O]          4.301e-16   4.308e-16   -15.366   -15.366     0.001     (0)  
 [13C](-4)     0.000e+00
-   [13C]H4         0.000e+00   0.000e+00  -128.093  -128.093     0.001     (0)  
+   [13C]H4         0.000e+00   0.000e+00  -126.797  -126.796     0.001     (0)  
 [13C](4)      6.496e-05
    H[13C]O3-       5.240e-05   4.793e-05    -4.281    -4.319    -0.039     (0)  
    [13C]O2         1.100e-05   1.102e-05    -4.959    -4.958     0.001     (0)  
    CaH[13C]O3+     1.106e-06   1.015e-06    -5.956    -5.994    -0.037     (0)  
-   H[13C][18O]O2-   1.045e-07   9.564e-08    -6.981    -7.019    -0.039     (0)  
-   H[13C]O[18O]O-   1.045e-07   9.564e-08    -6.981    -7.019    -0.039     (0)  
    H[13C]O2[18O]-   1.045e-07   9.564e-08    -6.981    -7.019    -0.039     (0)  
+   H[13C]O[18O]O-   1.045e-07   9.564e-08    -6.981    -7.019    -0.039     (0)  
+   H[13C][18O]O2-   1.045e-07   9.564e-08    -6.981    -7.019    -0.039     (0)  
    Ca[13C]O3       6.074e-08   6.084e-08    -7.217    -7.216     0.001     (0)  
    [13C]O[18O]     4.573e-08   4.580e-08    -7.340    -7.339     0.001     (0)  
    [13C]O3-2       3.116e-08   2.183e-08    -7.506    -7.661    -0.155     (0)  
-   CaH[13C][18O]O2+   2.208e-09   2.025e-09    -8.656    -8.694    -0.037     (0)  
    CaH[13C]O2[18O]+   2.208e-09   2.025e-09    -8.656    -8.694    -0.037     (0)  
    CaH[13C]O[18O]O+   2.208e-09   2.025e-09    -8.656    -8.694    -0.037     (0)  
+   CaH[13C][18O]O2+   2.208e-09   2.025e-09    -8.656    -8.694    -0.037     (0)  
    Ca[13C]O2[18O]   3.636e-10   3.642e-10    -9.439    -9.439     0.001     (0)  
-   H[13C][18O]O[18O]-   2.086e-10   1.908e-10    -9.681    -9.719    -0.039     (0)  
-   H[13C][18O]2O-   2.086e-10   1.908e-10    -9.681    -9.719    -0.039     (0)  
    H[13C]O[18O]2-   2.086e-10   1.908e-10    -9.681    -9.719    -0.039     (0)  
+   H[13C][18O]2O-   2.086e-10   1.908e-10    -9.681    -9.719    -0.039     (0)  
+   H[13C][18O]O[18O]-   2.086e-10   1.908e-10    -9.681    -9.719    -0.039     (0)  
    [13C]O2[18O]-2   1.865e-10   1.307e-10    -9.729    -9.884    -0.155     (0)  
 [14C](-4)     0.000e+00
-   [14C]H4         0.000e+00   0.000e+00  -138.821  -138.821     0.001     (0)  
+   [14C]H4         0.000e+00   0.000e+00  -137.525  -137.524     0.001     (0)  
 [14C](4)      1.224e-15
    H[14C]O3-       9.887e-16   9.045e-16   -15.005   -15.044    -0.039     (0)  
    [14C]O2         2.057e-16   2.061e-16   -15.687   -15.686     0.001     (0)  
    CaH[14C]O3+     2.088e-17   1.915e-17   -16.680   -16.718    -0.037     (0)  
-   H[14C][18O]O2-   1.973e-18   1.805e-18   -17.705   -17.744    -0.039     (0)  
-   H[14C]O[18O]O-   1.973e-18   1.805e-18   -17.705   -17.744    -0.039     (0)  
    H[14C]O2[18O]-   1.973e-18   1.805e-18   -17.705   -17.744    -0.039     (0)  
+   H[14C]O[18O]O-   1.973e-18   1.805e-18   -17.705   -17.744    -0.039     (0)  
+   H[14C][18O]O2-   1.973e-18   1.805e-18   -17.705   -17.744    -0.039     (0)  
    Ca[14C]O3       1.144e-18   1.146e-18   -17.941   -17.941     0.001     (0)  
    [14C]O[18O]     8.554e-19   8.568e-19   -18.068   -18.067     0.001     (0)  
    [14C]O3-2       5.871e-19   4.113e-19   -18.231   -18.386    -0.155     (0)  
    CaH[14C]O2[18O]+   4.165e-20   3.821e-20   -19.380   -19.418    -0.037     (0)  
-   CaH[14C][18O]O2+   4.165e-20   3.821e-20   -19.380   -19.418    -0.037     (0)  
    CaH[14C]O[18O]O+   4.165e-20   3.821e-20   -19.380   -19.418    -0.037     (0)  
+   CaH[14C][18O]O2+   4.165e-20   3.821e-20   -19.380   -19.418    -0.037     (0)  
    Ca[14C]O2[18O]   6.850e-21   6.862e-21   -20.164   -20.164     0.001     (0)  
    H[14C]O[18O]2-   3.936e-21   3.601e-21   -20.405   -20.444    -0.039     (0)  
    H[14C][18O]2O-   3.936e-21   3.601e-21   -20.405   -20.444    -0.039     (0)  
@@ -36445,29 +36406,29 @@ O(0)          9.631e-13
 [18O](-2)     1.109e-01
    H2[18O]         1.108e-01   1.991e-03    -0.955    -2.701    -1.746     (0)  
    HCO2[18O]-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
-   HC[18O]O2-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    HCO[18O]O-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
+   HC[18O]O2-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-[18O](0)      1.918e-15
-   O[18O]          1.914e-15   1.917e-15   -14.718   -14.717     0.001     (0)  
-   [18O]2          1.909e-18   1.912e-18   -17.719   -17.718     0.001     (0)  
+[18O](0)      4.310e-16
+   O[18O]          4.301e-16   4.308e-16   -15.366   -15.366     0.001     (0)  
+   [18O]2          4.291e-19   4.298e-19   -18.367   -18.367     0.001     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
   [13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
-  [13C]H4(g)     -125.23   -128.09   -2.86  [13C]H4
+  [13C]H4(g)     -123.94   -126.80   -2.86  [13C]H4
   [13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
   [13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
   [14C][18O]2(g)  -19.58    -21.09   -1.50  [14C][18O]2
-  [14C]H4(g)     -135.96   -138.82   -2.86  [14C]H4
+  [14C]H4(g)     -134.66   -137.52   -2.86  [14C]H4
   [14C]O2(g)      -14.22    -15.69   -1.47  [14C]O2
   [14C]O[18O](g)  -16.60    -18.39   -1.79  [14C]O[18O]
-  [18O]2(g)       -15.43    -17.72   -2.29  [18O]2
+  [18O]2(g)       -16.08    -18.37   -2.29  [18O]2
   C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
   Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
   Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
@@ -36481,14 +36442,14 @@ O(0)          9.631e-13
   CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
   CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
   Calcite          -0.01     -8.49   -8.48  CaCO3
-  CH4(g)         -123.28   -126.14   -2.86  CH4
+  CH4(g)         -121.98   -124.84   -2.86  CH4
   CO2(g)           -1.53     -3.00   -1.47  CO2
   CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-  H2(g)           -36.88    -40.03   -3.15  H2
+  H2(g)           -36.56    -39.71   -3.15  H2
   H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
   H2O(g)           -1.51     -0.00    1.51  H2O
-  O2(g)            -9.43    -12.32   -2.89  O2
-  O[18O](g)       -12.13    -15.02   -2.89  O[18O]
+  O2(g)           -10.07    -12.97   -2.89  O2
+  O[18O](g)       -12.77    -15.67   -2.89  O[18O]
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -36578,12 +36539,12 @@ Calcite                                     1.41e-02
 
 Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
 Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
-Alpha 18O O2(aq)/H2O(l)                           1   -2.2441e-09             0
+Alpha 18O O2(aq)/H2O(l)                           1   -2.2704e-09             0
 Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1   -1.9984e-12             0
+Alpha 18O HCO3-/H2O(l)                            1    -4.774e-12             0
 Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
 Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1   -1.7374e-09             0
+Alpha 18O CO3-2/H2O(l)                            1    -1.717e-09             0
 Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
 Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
 Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
@@ -36603,14 +36564,14 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.989      Charge balance
-                                       pe  =  11.454      Adjusted to redox equilibrium
+                                       pe  =  11.294      Adjusted to redox equilibrium
                         Activity of water  =   0.998
                  Ionic strength (mol/kgw)  =   7.138e-03
                        Mass of water (kg)  =   9.971e-01
                  Total alkalinity (eq/kg)  =   4.902e-03
                        Total CO2 (mol/kg)  =   5.840e-03
-                         Temperature (�C)  =  25.00
-                  Electrical balance (eq)  =   3.535e-13
+                         Temperature (°C)  =  25.00
+                  Electrical balance (eq)  =   1.824e-13
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
                                Iterations  =   3
                                   Total H  = 1.110126e+02
@@ -36619,30 +36580,30 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm�/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
    H3O+            1.111e-07   1.027e-07    -6.954    -6.989    -0.034      0.00
    OH-             1.063e-07   9.713e-08    -6.973    -7.013    -0.039     (0)  
    H2O             5.556e+01   9.980e-01     1.745    -0.001     0.000     18.07
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -126.142  -126.141     0.001     (0)  
+   CH4             0.000e+00   0.000e+00  -124.862  -124.861     0.001     (0)  
 C(4)          5.840e-03
    HCO3-           4.704e-03   4.303e-03    -2.328    -2.366    -0.039     (0)  
    CO2             9.958e-04   9.975e-04    -3.002    -3.001     0.001     (0)  
    CaHCO3+         9.932e-05   9.111e-05    -4.003    -4.040    -0.037     (0)  
-   HCO[18O]O-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    HCO2[18O]-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
+   HCO[18O]O-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    HC[18O]O2-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    CaCO3           5.461e-06   5.470e-06    -5.263    -5.262     0.001     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CO3-2           2.801e-06   1.962e-06    -5.553    -5.707    -0.155     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaCO2[18O]      3.269e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-   HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HCO[18O]2-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HC[18O]2O-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
+   HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    CO2[18O]-2      1.677e-08   1.175e-08    -7.776    -7.930    -0.155     (0)  
 Ca            2.451e-03
    Ca+2            2.345e-03   1.659e-03    -2.630    -2.780    -0.150     (0)  
@@ -36650,23 +36611,23 @@ Ca            2.451e-03
    CaCO3           5.461e-06   5.470e-06    -5.263    -5.262     0.001     (0)  
    CaH[13C]O3+     1.107e-06   1.015e-06    -5.956    -5.994    -0.037     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    Ca[13C]O3       6.075e-08   6.085e-08    -7.216    -7.216     0.001     (0)  
    CaCO2[18O]      3.269e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-H(0)          0.000e+00
-   H2              0.000e+00   0.000e+00   -40.034   -40.033     0.001     (0)  
-O(0)          9.687e-13
-   O2              4.824e-13   4.832e-13   -12.317   -12.316     0.001     (0)  
-   O[18O]          1.925e-15   1.928e-15   -14.716   -14.715     0.001     (0)  
+H(0)          3.866e-40
+   H2              1.933e-40   1.936e-40   -39.714   -39.713     0.001     (0)  
+O(0)          2.220e-13
+   O2              1.106e-13   1.108e-13   -12.956   -12.956     0.001     (0)  
+   O[18O]          4.412e-16   4.419e-16   -15.355   -15.355     0.001     (0)  
 [13C](-4)     0.000e+00
-   [13C]H4         0.000e+00   0.000e+00  -128.098  -128.098     0.001     (0)  
+   [13C]H4         0.000e+00   0.000e+00  -126.819  -126.818     0.001     (0)  
 [13C](4)      6.496e-05
    H[13C]O3-       5.240e-05   4.794e-05    -4.281    -4.319    -0.039     (0)  
    [13C]O2         1.100e-05   1.102e-05    -4.959    -4.958     0.001     (0)  
    CaH[13C]O3+     1.107e-06   1.015e-06    -5.956    -5.994    -0.037     (0)  
-   H[13C]O[18O]O-   1.045e-07   9.565e-08    -6.981    -7.019    -0.039     (0)  
    H[13C]O2[18O]-   1.045e-07   9.565e-08    -6.981    -7.019    -0.039     (0)  
+   H[13C]O[18O]O-   1.045e-07   9.565e-08    -6.981    -7.019    -0.039     (0)  
    H[13C][18O]O2-   1.045e-07   9.565e-08    -6.981    -7.019    -0.039     (0)  
    Ca[13C]O3       6.075e-08   6.085e-08    -7.216    -7.216     0.001     (0)  
    [13C]O[18O]     4.573e-08   4.581e-08    -7.340    -7.339     0.001     (0)  
@@ -36675,56 +36636,56 @@ O(0)          9.687e-13
    CaH[13C]O[18O]O+   2.208e-09   2.025e-09    -8.656    -8.694    -0.037     (0)  
    CaH[13C][18O]O2+   2.208e-09   2.025e-09    -8.656    -8.694    -0.037     (0)  
    Ca[13C]O2[18O]   3.636e-10   3.642e-10    -9.439    -9.439     0.001     (0)  
-   H[13C][18O]O[18O]-   2.086e-10   1.908e-10    -9.681    -9.719    -0.039     (0)  
-   H[13C][18O]2O-   2.086e-10   1.908e-10    -9.681    -9.719    -0.039     (0)  
    H[13C]O[18O]2-   2.086e-10   1.908e-10    -9.681    -9.719    -0.039     (0)  
+   H[13C][18O]2O-   2.086e-10   1.908e-10    -9.681    -9.719    -0.039     (0)  
+   H[13C][18O]O[18O]-   2.086e-10   1.908e-10    -9.681    -9.719    -0.039     (0)  
    [13C]O2[18O]-2   1.865e-10   1.307e-10    -9.729    -9.884    -0.155     (0)  
 [14C](-4)     0.000e+00
-   [14C]H4         0.000e+00   0.000e+00  -138.838  -138.837     0.001     (0)  
+   [14C]H4         0.000e+00   0.000e+00  -137.558  -137.557     0.001     (0)  
 [14C](4)      1.193e-15
    H[14C]O3-       9.638e-16   8.818e-16   -15.016   -15.055    -0.039     (0)  
    [14C]O2         2.006e-16   2.009e-16   -15.698   -15.697     0.001     (0)  
    CaH[14C]O3+     2.035e-17   1.867e-17   -16.691   -16.729    -0.037     (0)  
-   H[14C][18O]O2-   1.923e-18   1.759e-18   -17.716   -17.755    -0.039     (0)  
-   H[14C]O[18O]O-   1.923e-18   1.759e-18   -17.716   -17.755    -0.039     (0)  
    H[14C]O2[18O]-   1.923e-18   1.759e-18   -17.716   -17.755    -0.039     (0)  
+   H[14C]O[18O]O-   1.923e-18   1.759e-18   -17.716   -17.755    -0.039     (0)  
+   H[14C][18O]O2-   1.923e-18   1.759e-18   -17.716   -17.755    -0.039     (0)  
    Ca[14C]O3       1.116e-18   1.118e-18   -17.952   -17.952     0.001     (0)  
    [14C]O[18O]     8.340e-19   8.353e-19   -18.079   -18.078     0.001     (0)  
    [14C]O3-2       5.724e-19   4.010e-19   -18.242   -18.397    -0.155     (0)  
    CaH[14C]O2[18O]+   4.061e-20   3.725e-20   -19.391   -19.429    -0.037     (0)  
-   CaH[14C][18O]O2+   4.061e-20   3.725e-20   -19.391   -19.429    -0.037     (0)  
    CaH[14C]O[18O]O+   4.061e-20   3.725e-20   -19.391   -19.429    -0.037     (0)  
+   CaH[14C][18O]O2+   4.061e-20   3.725e-20   -19.391   -19.429    -0.037     (0)  
    Ca[14C]O2[18O]   6.678e-21   6.689e-21   -20.175   -20.175     0.001     (0)  
+   H[14C]O[18O]2-   3.837e-21   3.510e-21   -20.416   -20.455    -0.039     (0)  
    H[14C][18O]2O-   3.837e-21   3.510e-21   -20.416   -20.455    -0.039     (0)  
    H[14C][18O]O[18O]-   3.837e-21   3.510e-21   -20.416   -20.455    -0.039     (0)  
-   H[14C]O[18O]2-   3.837e-21   3.510e-21   -20.416   -20.455    -0.039     (0)  
    [14C]O2[18O]-2   3.426e-21   2.400e-21   -20.465   -20.620    -0.155     (0)  
 [18O](-2)     1.109e-01
    H2[18O]         1.108e-01   1.991e-03    -0.955    -2.701    -1.746     (0)  
    HCO2[18O]-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
-   HC[18O]O2-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    HCO[18O]O-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
+   HC[18O]O2-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-[18O](0)      1.929e-15
-   O[18O]          1.925e-15   1.928e-15   -14.716   -14.715     0.001     (0)  
-   [18O]2          1.920e-18   1.924e-18   -17.717   -17.716     0.001     (0)  
+   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+[18O](0)      4.421e-16
+   O[18O]          4.412e-16   4.419e-16   -15.355   -15.355     0.001     (0)  
+   [18O]2          4.402e-19   4.409e-19   -18.356   -18.356     0.001     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
   [13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
-  [13C]H4(g)     -125.24   -128.10   -2.86  [13C]H4
+  [13C]H4(g)     -123.96   -126.82   -2.86  [13C]H4
   [13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
   [13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
   [14C][18O]2(g)  -19.59    -21.10   -1.50  [14C][18O]2
-  [14C]H4(g)     -135.98   -138.84   -2.86  [14C]H4
+  [14C]H4(g)     -134.70   -137.56   -2.86  [14C]H4
   [14C]O2(g)      -14.23    -15.70   -1.47  [14C]O2
   [14C]O[18O](g)  -16.61    -18.40   -1.79  [14C]O[18O]
-  [18O]2(g)       -15.43    -17.72   -2.29  [18O]2
+  [18O]2(g)       -16.07    -18.36   -2.29  [18O]2
   C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
   Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
   Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
@@ -36738,14 +36699,14 @@ O(0)          9.687e-13
   CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
   CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
   Calcite          -0.01     -8.49   -8.48  CaCO3
-  CH4(g)         -123.28   -126.14   -2.86  CH4
+  CH4(g)         -122.00   -124.86   -2.86  CH4
   CO2(g)           -1.53     -3.00   -1.47  CO2
   CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-  H2(g)           -36.88    -40.03   -3.15  H2
+  H2(g)           -36.56    -39.71   -3.15  H2
   H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
   H2O(g)           -1.51     -0.00    1.51  H2O
-  O2(g)            -9.42    -12.32   -2.89  O2
-  O[18O](g)       -12.12    -15.02   -2.89  O[18O]
+  O2(g)           -10.06    -12.96   -2.89  O2
+  O[18O](g)       -12.76    -15.66   -2.89  O[18O]
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -36835,12 +36796,12 @@ Calcite                                     1.46e-02
 
 Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
 Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
-Alpha 18O O2(aq)/H2O(l)                           1   -2.2436e-09             0
+Alpha 18O O2(aq)/H2O(l)                           1   -2.3027e-09             0
 Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1   -5.4401e-12             0
+Alpha 18O HCO3-/H2O(l)                            1    2.2204e-13             0
 Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
 Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1   -1.6986e-09             0
+Alpha 18O CO3-2/H2O(l)                            1   -1.7444e-09             0
 Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
 Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
 Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
@@ -36860,14 +36821,14 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.989      Charge balance
-                                       pe  =  11.453      Adjusted to redox equilibrium
+                                       pe  =  11.291      Adjusted to redox equilibrium
                         Activity of water  =   0.998
                  Ionic strength (mol/kgw)  =   7.138e-03
                        Mass of water (kg)  =   9.971e-01
                  Total alkalinity (eq/kg)  =   4.902e-03
                        Total CO2 (mol/kg)  =   5.840e-03
-                         Temperature (�C)  =  25.00
-                  Electrical balance (eq)  =   3.535e-13
+                         Temperature (°C)  =  25.00
+                  Electrical balance (eq)  =   1.824e-13
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
                                Iterations  =   3
                                   Total H  = 1.110126e+02
@@ -36876,20 +36837,20 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm�/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
    H3O+            1.111e-07   1.027e-07    -6.954    -6.989    -0.034      0.00
    OH-             1.063e-07   9.713e-08    -6.973    -7.013    -0.039     (0)  
    H2O             5.556e+01   9.980e-01     1.745    -0.001     0.000     18.07
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -126.137  -126.136     0.001     (0)  
+   CH4             0.000e+00   0.000e+00  -124.843  -124.842     0.001     (0)  
 C(4)          5.840e-03
    HCO3-           4.704e-03   4.303e-03    -2.328    -2.366    -0.039     (0)  
    CO2             9.958e-04   9.975e-04    -3.002    -3.001     0.001     (0)  
    CaHCO3+         9.932e-05   9.111e-05    -4.003    -4.040    -0.037     (0)  
    HCO2[18O]-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
-   HC[18O]O2-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    HCO[18O]O-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
+   HC[18O]O2-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    CaCO3           5.461e-06   5.470e-06    -5.263    -5.262     0.001     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CO3-2           2.801e-06   1.962e-06    -5.553    -5.707    -0.155     (0)  
@@ -36897,9 +36858,9 @@ C(4)          5.840e-03
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaCO2[18O]      3.269e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-   HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HCO[18O]2-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HC[18O]2O-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
+   HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    CO2[18O]-2      1.677e-08   1.175e-08    -7.776    -7.930    -0.155     (0)  
 Ca            2.451e-03
    Ca+2            2.345e-03   1.659e-03    -2.630    -2.780    -0.150     (0)  
@@ -36907,81 +36868,81 @@ Ca            2.451e-03
    CaCO3           5.461e-06   5.470e-06    -5.263    -5.262     0.001     (0)  
    CaH[13C]O3+     1.107e-06   1.015e-06    -5.956    -5.993    -0.037     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    Ca[13C]O3       6.075e-08   6.085e-08    -7.216    -7.216     0.001     (0)  
    CaCO2[18O]      3.269e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-H(0)          0.000e+00
-   H2              0.000e+00   0.000e+00   -40.033   -40.032     0.001     (0)  
-O(0)          9.638e-13
-   O2              4.800e-13   4.808e-13   -12.319   -12.318     0.001     (0)  
-   O[18O]          1.915e-15   1.918e-15   -14.718   -14.717     0.001     (0)  
+H(0)          3.909e-40
+   H2              1.954e-40   1.958e-40   -39.709   -39.708     0.001     (0)  
+O(0)          2.172e-13
+   O2              1.082e-13   1.083e-13   -12.966   -12.965     0.001     (0)  
+   O[18O]          4.316e-16   4.323e-16   -15.365   -15.364     0.001     (0)  
 [13C](-4)     0.000e+00
-   [13C]H4         0.000e+00   0.000e+00  -128.094  -128.093     0.001     (0)  
+   [13C]H4         0.000e+00   0.000e+00  -126.800  -126.799     0.001     (0)  
 [13C](4)      6.497e-05
    H[13C]O3-       5.240e-05   4.794e-05    -4.281    -4.319    -0.039     (0)  
    [13C]O2         1.100e-05   1.102e-05    -4.959    -4.958     0.001     (0)  
    CaH[13C]O3+     1.107e-06   1.015e-06    -5.956    -5.993    -0.037     (0)  
    H[13C]O2[18O]-   1.046e-07   9.566e-08    -6.981    -7.019    -0.039     (0)  
-   H[13C][18O]O2-   1.046e-07   9.566e-08    -6.981    -7.019    -0.039     (0)  
    H[13C]O[18O]O-   1.046e-07   9.566e-08    -6.981    -7.019    -0.039     (0)  
+   H[13C][18O]O2-   1.046e-07   9.566e-08    -6.981    -7.019    -0.039     (0)  
    Ca[13C]O3       6.075e-08   6.085e-08    -7.216    -7.216     0.001     (0)  
    [13C]O[18O]     4.574e-08   4.581e-08    -7.340    -7.339     0.001     (0)  
    [13C]O3-2       3.116e-08   2.183e-08    -7.506    -7.661    -0.155     (0)  
+   CaH[13C]O2[18O]+   2.208e-09   2.025e-09    -8.656    -8.693    -0.037     (0)  
    CaH[13C]O[18O]O+   2.208e-09   2.025e-09    -8.656    -8.693    -0.037     (0)  
    CaH[13C][18O]O2+   2.208e-09   2.025e-09    -8.656    -8.693    -0.037     (0)  
-   CaH[13C]O2[18O]+   2.208e-09   2.025e-09    -8.656    -8.693    -0.037     (0)  
    Ca[13C]O2[18O]   3.636e-10   3.642e-10    -9.439    -9.439     0.001     (0)  
-   H[13C][18O]O[18O]-   2.086e-10   1.909e-10    -9.681    -9.719    -0.039     (0)  
-   H[13C][18O]2O-   2.086e-10   1.909e-10    -9.681    -9.719    -0.039     (0)  
    H[13C]O[18O]2-   2.086e-10   1.909e-10    -9.681    -9.719    -0.039     (0)  
+   H[13C][18O]2O-   2.086e-10   1.909e-10    -9.681    -9.719    -0.039     (0)  
+   H[13C][18O]O[18O]-   2.086e-10   1.909e-10    -9.681    -9.719    -0.039     (0)  
    [13C]O2[18O]-2   1.865e-10   1.307e-10    -9.729    -9.884    -0.155     (0)  
 [14C](-4)     0.000e+00
-   [14C]H4         0.000e+00   0.000e+00  -138.844  -138.843     0.001     (0)  
+   [14C]H4         0.000e+00   0.000e+00  -137.550  -137.549     0.001     (0)  
 [14C](4)      1.164e-15
    H[14C]O3-       9.402e-16   8.602e-16   -15.027   -15.065    -0.039     (0)  
    [14C]O2         1.956e-16   1.960e-16   -15.709   -15.708     0.001     (0)  
    CaH[14C]O3+     1.985e-17   1.821e-17   -16.702   -16.740    -0.037     (0)  
-   H[14C][18O]O2-   1.876e-18   1.716e-18   -17.727   -17.765    -0.039     (0)  
-   H[14C]O[18O]O-   1.876e-18   1.716e-18   -17.727   -17.765    -0.039     (0)  
    H[14C]O2[18O]-   1.876e-18   1.716e-18   -17.727   -17.765    -0.039     (0)  
+   H[14C]O[18O]O-   1.876e-18   1.716e-18   -17.727   -17.765    -0.039     (0)  
+   H[14C][18O]O2-   1.876e-18   1.716e-18   -17.727   -17.765    -0.039     (0)  
    Ca[14C]O3       1.088e-18   1.090e-18   -17.963   -17.962     0.001     (0)  
    [14C]O[18O]     8.135e-19   8.149e-19   -18.090   -18.089     0.001     (0)  
    [14C]O3-2       5.583e-19   3.911e-19   -18.253   -18.408    -0.155     (0)  
    CaH[14C]O2[18O]+   3.961e-20   3.634e-20   -19.402   -19.440    -0.037     (0)  
-   CaH[14C][18O]O2+   3.961e-20   3.634e-20   -19.402   -19.440    -0.037     (0)  
    CaH[14C]O[18O]O+   3.961e-20   3.634e-20   -19.402   -19.440    -0.037     (0)  
+   CaH[14C][18O]O2+   3.961e-20   3.634e-20   -19.402   -19.440    -0.037     (0)  
    Ca[14C]O2[18O]   6.515e-21   6.525e-21   -20.186   -20.185     0.001     (0)  
-   H[14C][18O]O[18O]-   3.743e-21   3.424e-21   -20.427   -20.465    -0.039     (0)  
    H[14C]O[18O]2-   3.743e-21   3.424e-21   -20.427   -20.465    -0.039     (0)  
    H[14C][18O]2O-   3.743e-21   3.424e-21   -20.427   -20.465    -0.039     (0)  
+   H[14C][18O]O[18O]-   3.743e-21   3.424e-21   -20.427   -20.465    -0.039     (0)  
    [14C]O2[18O]-2   3.342e-21   2.341e-21   -20.476   -20.631    -0.155     (0)  
 [18O](-2)     1.109e-01
    H2[18O]         1.108e-01   1.991e-03    -0.955    -2.701    -1.746     (0)  
    HCO2[18O]-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
-   HC[18O]O2-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    HCO[18O]O-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
+   HC[18O]O2-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-[18O](0)      1.919e-15
-   O[18O]          1.915e-15   1.918e-15   -14.718   -14.717     0.001     (0)  
-   [18O]2          1.911e-18   1.914e-18   -17.719   -17.718     0.001     (0)  
+[18O](0)      4.324e-16
+   O[18O]          4.316e-16   4.323e-16   -15.365   -15.364     0.001     (0)  
+   [18O]2          4.305e-19   4.312e-19   -18.366   -18.365     0.001     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
   [13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
-  [13C]H4(g)     -125.23   -128.09   -2.86  [13C]H4
+  [13C]H4(g)     -123.94   -126.80   -2.86  [13C]H4
   [13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
   [13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
   [14C][18O]2(g)  -19.60    -21.11   -1.50  [14C][18O]2
-  [14C]H4(g)     -135.98   -138.84   -2.86  [14C]H4
+  [14C]H4(g)     -134.69   -137.55   -2.86  [14C]H4
   [14C]O2(g)      -14.24    -15.71   -1.47  [14C]O2
   [14C]O[18O](g)  -16.62    -18.41   -1.79  [14C]O[18O]
-  [18O]2(g)       -15.43    -17.72   -2.29  [18O]2
+  [18O]2(g)       -16.07    -18.37   -2.29  [18O]2
   C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
   Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
   Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
@@ -36995,14 +36956,14 @@ O(0)          9.638e-13
   CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
   CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
   Calcite          -0.01     -8.49   -8.48  CaCO3
-  CH4(g)         -123.28   -126.14   -2.86  CH4
+  CH4(g)         -121.98   -124.84   -2.86  CH4
   CO2(g)           -1.53     -3.00   -1.47  CO2
   CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-  H2(g)           -36.88    -40.03   -3.15  H2
+  H2(g)           -36.56    -39.71   -3.15  H2
   H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
   H2O(g)           -1.51     -0.00    1.51  H2O
-  O2(g)            -9.43    -12.32   -2.89  O2
-  O[18O](g)       -12.13    -15.02   -2.89  O[18O]
+  O2(g)           -10.07    -12.97   -2.89  O2
+  O[18O](g)       -12.77    -15.67   -2.89  O[18O]
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -37092,12 +37053,12 @@ Calcite                                     1.51e-02
 
 Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
 Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
-Alpha 18O O2(aq)/H2O(l)                           1   -2.2443e-09             0
+Alpha 18O O2(aq)/H2O(l)                           1   -2.2375e-09             0
 Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1   -1.9984e-12             0
+Alpha 18O HCO3-/H2O(l)                            1   -7.7716e-12             0
 Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
 Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1   -1.8415e-09             0
+Alpha 18O CO3-2/H2O(l)                            1     -1.75e-09             0
 Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
 Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
 Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
@@ -37117,14 +37078,14 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.989      Charge balance
-                                       pe  =  11.454      Adjusted to redox equilibrium
+                                       pe  =  11.297      Adjusted to redox equilibrium
                         Activity of water  =   0.998
                  Ionic strength (mol/kgw)  =   7.138e-03
                        Mass of water (kg)  =   9.971e-01
                  Total alkalinity (eq/kg)  =   4.902e-03
                        Total CO2 (mol/kg)  =   5.840e-03
-                         Temperature (�C)  =  25.00
-                  Electrical balance (eq)  =   3.535e-13
+                         Temperature (°C)  =  25.00
+                  Electrical balance (eq)  =   1.824e-13
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
                                Iterations  =   3
                                   Total H  = 1.110126e+02
@@ -37133,30 +37094,30 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm�/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
    H3O+            1.111e-07   1.027e-07    -6.954    -6.989    -0.034      0.00
    OH-             1.063e-07   9.713e-08    -6.973    -7.013    -0.039     (0)  
    H2O             5.556e+01   9.980e-01     1.745    -0.001     0.000     18.07
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -126.147  -126.147     0.001     (0)  
+   CH4             0.000e+00   0.000e+00  -124.887  -124.886     0.001     (0)  
 C(4)          5.840e-03
    HCO3-           4.704e-03   4.303e-03    -2.328    -2.366    -0.039     (0)  
    CO2             9.958e-04   9.975e-04    -3.002    -3.001     0.001     (0)  
    CaHCO3+         9.932e-05   9.111e-05    -4.003    -4.040    -0.037     (0)  
-   HC[18O]O2-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    HCO2[18O]-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
+   HCO[18O]O-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
+   HC[18O]O2-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    CaCO3           5.461e-06   5.470e-06    -5.263    -5.262     0.001     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CO3-2           2.801e-06   1.962e-06    -5.553    -5.707    -0.155     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaCO2[18O]      3.269e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-   HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HCO[18O]2-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HC[18O]2O-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
+   HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    CO2[18O]-2      1.677e-08   1.175e-08    -7.776    -7.930    -0.155     (0)  
 Ca            2.451e-03
    Ca+2            2.345e-03   1.659e-03    -2.630    -2.780    -0.150     (0)  
@@ -37164,50 +37125,50 @@ Ca            2.451e-03
    CaCO3           5.461e-06   5.470e-06    -5.263    -5.262     0.001     (0)  
    CaH[13C]O3+     1.107e-06   1.015e-06    -5.956    -5.993    -0.037     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    Ca[13C]O3       6.076e-08   6.086e-08    -7.216    -7.216     0.001     (0)  
    CaCO2[18O]      3.269e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-H(0)          0.000e+00
-   H2              0.000e+00   0.000e+00   -40.035   -40.034     0.001     (0)  
-O(0)          9.751e-13
-   O2              4.856e-13   4.864e-13   -12.314   -12.313     0.001     (0)  
-   O[18O]          1.938e-15   1.941e-15   -14.713   -14.712     0.001     (0)  
+H(0)          3.810e-40
+   H2              1.905e-40   1.908e-40   -39.720   -39.719     0.001     (0)  
+O(0)          2.285e-13
+   O2              1.138e-13   1.140e-13   -12.944   -12.943     0.001     (0)  
+   O[18O]          4.542e-16   4.549e-16   -15.343   -15.342     0.001     (0)  
 [13C](-4)     0.000e+00
-   [13C]H4         0.000e+00   0.000e+00  -128.104  -128.103     0.001     (0)  
+   [13C]H4         0.000e+00   0.000e+00  -126.844  -126.843     0.001     (0)  
 [13C](4)      6.498e-05
    H[13C]O3-       5.241e-05   4.795e-05    -4.281    -4.319    -0.039     (0)  
    [13C]O2         1.100e-05   1.102e-05    -4.959    -4.958     0.001     (0)  
    CaH[13C]O3+     1.107e-06   1.015e-06    -5.956    -5.993    -0.037     (0)  
-   H[13C][18O]O2-   1.046e-07   9.566e-08    -6.981    -7.019    -0.039     (0)  
-   H[13C]O[18O]O-   1.046e-07   9.566e-08    -6.981    -7.019    -0.039     (0)  
    H[13C]O2[18O]-   1.046e-07   9.566e-08    -6.981    -7.019    -0.039     (0)  
+   H[13C]O[18O]O-   1.046e-07   9.566e-08    -6.981    -7.019    -0.039     (0)  
+   H[13C][18O]O2-   1.046e-07   9.566e-08    -6.981    -7.019    -0.039     (0)  
    Ca[13C]O3       6.076e-08   6.086e-08    -7.216    -7.216     0.001     (0)  
    [13C]O[18O]     4.574e-08   4.582e-08    -7.340    -7.339     0.001     (0)  
    [13C]O3-2       3.117e-08   2.183e-08    -7.506    -7.661    -0.155     (0)  
-   CaH[13C][18O]O2+   2.208e-09   2.026e-09    -8.656    -8.693    -0.037     (0)  
    CaH[13C]O2[18O]+   2.208e-09   2.026e-09    -8.656    -8.693    -0.037     (0)  
    CaH[13C]O[18O]O+   2.208e-09   2.026e-09    -8.656    -8.693    -0.037     (0)  
+   CaH[13C][18O]O2+   2.208e-09   2.026e-09    -8.656    -8.693    -0.037     (0)  
    Ca[13C]O2[18O]   3.637e-10   3.643e-10    -9.439    -9.439     0.001     (0)  
-   H[13C][18O]O[18O]-   2.086e-10   1.909e-10    -9.681    -9.719    -0.039     (0)  
-   H[13C][18O]2O-   2.086e-10   1.909e-10    -9.681    -9.719    -0.039     (0)  
    H[13C]O[18O]2-   2.086e-10   1.909e-10    -9.681    -9.719    -0.039     (0)  
+   H[13C][18O]2O-   2.086e-10   1.909e-10    -9.681    -9.719    -0.039     (0)  
+   H[13C][18O]O[18O]-   2.086e-10   1.909e-10    -9.681    -9.719    -0.039     (0)  
    [13C]O2[18O]-2   1.866e-10   1.307e-10    -9.729    -9.884    -0.155     (0)  
 [14C](-4)     0.000e+00
-   [14C]H4         0.000e+00   0.000e+00  -138.865  -138.864     0.001     (0)  
+   [14C]H4         0.000e+00   0.000e+00  -137.604  -137.604     0.001     (0)  
 [14C](4)      1.136e-15
    H[14C]O3-       9.177e-16   8.396e-16   -15.037   -15.076    -0.039     (0)  
    [14C]O2         1.910e-16   1.913e-16   -15.719   -15.718     0.001     (0)  
    CaH[14C]O3+     1.938e-17   1.778e-17   -16.713   -16.750    -0.037     (0)  
-   H[14C][18O]O2-   1.831e-18   1.675e-18   -17.737   -17.776    -0.039     (0)  
-   H[14C]O[18O]O-   1.831e-18   1.675e-18   -17.737   -17.776    -0.039     (0)  
    H[14C]O2[18O]-   1.831e-18   1.675e-18   -17.737   -17.776    -0.039     (0)  
+   H[14C]O[18O]O-   1.831e-18   1.675e-18   -17.737   -17.776    -0.039     (0)  
+   H[14C][18O]O2-   1.831e-18   1.675e-18   -17.737   -17.776    -0.039     (0)  
    Ca[14C]O3       1.062e-18   1.064e-18   -17.974   -17.973     0.001     (0)  
    [14C]O[18O]     7.941e-19   7.954e-19   -18.100   -18.099     0.001     (0)  
    [14C]O3-2       5.450e-19   3.818e-19   -18.264   -18.418    -0.155     (0)  
    CaH[14C]O2[18O]+   3.866e-20   3.547e-20   -19.413   -19.450    -0.037     (0)  
-   CaH[14C][18O]O2+   3.866e-20   3.547e-20   -19.413   -19.450    -0.037     (0)  
    CaH[14C]O[18O]O+   3.866e-20   3.547e-20   -19.413   -19.450    -0.037     (0)  
+   CaH[14C][18O]O2+   3.866e-20   3.547e-20   -19.413   -19.450    -0.037     (0)  
    Ca[14C]O2[18O]   6.359e-21   6.369e-21   -20.197   -20.196     0.001     (0)  
    H[14C]O[18O]2-   3.653e-21   3.342e-21   -20.437   -20.476    -0.039     (0)  
    H[14C][18O]2O-   3.653e-21   3.342e-21   -20.437   -20.476    -0.039     (0)  
@@ -37216,29 +37177,29 @@ O(0)          9.751e-13
 [18O](-2)     1.109e-01
    H2[18O]         1.108e-01   1.991e-03    -0.955    -2.701    -1.746     (0)  
    HCO2[18O]-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
-   HC[18O]O2-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    HCO[18O]O-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
+   HC[18O]O2-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-[18O](0)      1.942e-15
-   O[18O]          1.938e-15   1.941e-15   -14.713   -14.712     0.001     (0)  
-   [18O]2          1.933e-18   1.936e-18   -17.714   -17.713     0.001     (0)  
+   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+[18O](0)      4.551e-16
+   O[18O]          4.542e-16   4.549e-16   -15.343   -15.342     0.001     (0)  
+   [18O]2          4.531e-19   4.538e-19   -18.344   -18.343     0.001     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
   [13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
-  [13C]H4(g)     -125.24   -128.10   -2.86  [13C]H4
+  [13C]H4(g)     -123.98   -126.84   -2.86  [13C]H4
   [13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
   [13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
   [14C][18O]2(g)  -19.61    -21.12   -1.50  [14C][18O]2
-  [14C]H4(g)     -136.00   -138.86   -2.86  [14C]H4
+  [14C]H4(g)     -134.74   -137.60   -2.86  [14C]H4
   [14C]O2(g)      -14.25    -15.72   -1.47  [14C]O2
   [14C]O[18O](g)  -16.63    -18.42   -1.79  [14C]O[18O]
-  [18O]2(g)       -15.42    -17.71   -2.29  [18O]2
+  [18O]2(g)       -16.05    -18.34   -2.29  [18O]2
   C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
   Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
   Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
@@ -37252,14 +37213,14 @@ O(0)          9.751e-13
   CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
   CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
   Calcite          -0.01     -8.49   -8.48  CaCO3
-  CH4(g)         -123.29   -126.15   -2.86  CH4
+  CH4(g)         -122.03   -124.89   -2.86  CH4
   CO2(g)           -1.53     -3.00   -1.47  CO2
   CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-  H2(g)           -36.88    -40.03   -3.15  H2
+  H2(g)           -36.57    -39.72   -3.15  H2
   H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
   H2O(g)           -1.51     -0.00    1.51  H2O
-  O2(g)            -9.42    -12.31   -2.89  O2
-  O[18O](g)       -12.12    -15.01   -2.89  O[18O]
+  O2(g)           -10.05    -12.94   -2.89  O2
+  O[18O](g)       -12.75    -15.64   -2.89  O[18O]
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -37349,12 +37310,12 @@ Calcite                                     1.56e-02
 
 Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
 Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
-Alpha 18O O2(aq)/H2O(l)                           1   -2.2491e-09             0
+Alpha 18O O2(aq)/H2O(l)                           1   -2.2743e-09             0
 Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1   -6.7724e-12             0
+Alpha 18O HCO3-/H2O(l)                            1   -4.4409e-13             0
 Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
 Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1   -1.7054e-09             0
+Alpha 18O CO3-2/H2O(l)                            1   -1.6824e-09             0
 Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
 Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
 Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
@@ -37374,14 +37335,14 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.989      Charge balance
-                                       pe  =  11.453      Adjusted to redox equilibrium
+                                       pe  =  11.290      Adjusted to redox equilibrium
                         Activity of water  =   0.998
                  Ionic strength (mol/kgw)  =   7.138e-03
                        Mass of water (kg)  =   9.971e-01
                  Total alkalinity (eq/kg)  =   4.902e-03
                        Total CO2 (mol/kg)  =   5.840e-03
-                         Temperature (�C)  =  25.00
-                  Electrical balance (eq)  =   3.535e-13
+                         Temperature (°C)  =  25.00
+                  Electrical balance (eq)  =   1.824e-13
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
                                Iterations  =   3
                                   Total H  = 1.110126e+02
@@ -37390,19 +37351,19 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm�/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
    H3O+            1.111e-07   1.027e-07    -6.954    -6.989    -0.034      0.00
    OH-             1.063e-07   9.713e-08    -6.973    -7.013    -0.039     (0)  
    H2O             5.556e+01   9.980e-01     1.745    -0.001     0.000     18.07
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -126.135  -126.135     0.001     (0)  
+   CH4             0.000e+00   0.000e+00  -124.834  -124.833     0.001     (0)  
 C(4)          5.840e-03
    HCO3-           4.704e-03   4.303e-03    -2.328    -2.366    -0.039     (0)  
    CO2             9.958e-04   9.975e-04    -3.002    -3.001     0.001     (0)  
    CaHCO3+         9.932e-05   9.111e-05    -4.003    -4.040    -0.037     (0)  
-   HCO[18O]O-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    HCO2[18O]-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
+   HCO[18O]O-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    HC[18O]O2-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    CaCO3           5.461e-06   5.470e-06    -5.263    -5.262     0.001     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
@@ -37411,9 +37372,9 @@ C(4)          5.840e-03
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaCO2[18O]      3.269e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-   HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HCO[18O]2-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HC[18O]2O-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
+   HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    CO2[18O]-2      1.677e-08   1.175e-08    -7.776    -7.930    -0.155     (0)  
 Ca            2.451e-03
    Ca+2            2.345e-03   1.659e-03    -2.630    -2.780    -0.150     (0)  
@@ -37421,23 +37382,23 @@ Ca            2.451e-03
    CaCO3           5.461e-06   5.470e-06    -5.263    -5.262     0.001     (0)  
    CaH[13C]O3+     1.107e-06   1.015e-06    -5.956    -5.993    -0.037     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    Ca[13C]O3       6.076e-08   6.086e-08    -7.216    -7.216     0.001     (0)  
    CaCO2[18O]      3.269e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-H(0)          0.000e+00
-   H2              0.000e+00   0.000e+00   -40.032   -40.031     0.001     (0)  
-O(0)          9.618e-13
-   O2              4.790e-13   4.798e-13   -12.320   -12.319     0.001     (0)  
-   O[18O]          1.911e-15   1.914e-15   -14.719   -14.718     0.001     (0)  
+H(0)          3.929e-40
+   H2              1.965e-40   1.968e-40   -39.707   -39.706     0.001     (0)  
+O(0)          2.149e-13
+   O2              1.070e-13   1.072e-13   -12.970   -12.970     0.001     (0)  
+   O[18O]          4.272e-16   4.279e-16   -15.369   -15.369     0.001     (0)  
 [13C](-4)     0.000e+00
-   [13C]H4         0.000e+00   0.000e+00  -128.092  -128.091     0.001     (0)  
+   [13C]H4         0.000e+00   0.000e+00  -126.791  -126.790     0.001     (0)  
 [13C](4)      6.498e-05
    H[13C]O3-       5.241e-05   4.795e-05    -4.281    -4.319    -0.039     (0)  
    [13C]O2         1.100e-05   1.102e-05    -4.959    -4.958     0.001     (0)  
    CaH[13C]O3+     1.107e-06   1.015e-06    -5.956    -5.993    -0.037     (0)  
-   H[13C]O[18O]O-   1.046e-07   9.567e-08    -6.981    -7.019    -0.039     (0)  
    H[13C]O2[18O]-   1.046e-07   9.567e-08    -6.981    -7.019    -0.039     (0)  
+   H[13C]O[18O]O-   1.046e-07   9.567e-08    -6.981    -7.019    -0.039     (0)  
    H[13C][18O]O2-   1.046e-07   9.567e-08    -6.981    -7.019    -0.039     (0)  
    Ca[13C]O3       6.076e-08   6.086e-08    -7.216    -7.216     0.001     (0)  
    [13C]O[18O]     4.575e-08   4.582e-08    -7.340    -7.339     0.001     (0)  
@@ -37446,56 +37407,56 @@ O(0)          9.618e-13
    CaH[13C]O[18O]O+   2.208e-09   2.026e-09    -8.656    -8.693    -0.037     (0)  
    CaH[13C][18O]O2+   2.208e-09   2.026e-09    -8.656    -8.693    -0.037     (0)  
    Ca[13C]O2[18O]   3.637e-10   3.643e-10    -9.439    -9.439     0.001     (0)  
-   H[13C][18O]O[18O]-   2.086e-10   1.909e-10    -9.681    -9.719    -0.039     (0)  
-   H[13C][18O]2O-   2.086e-10   1.909e-10    -9.681    -9.719    -0.039     (0)  
    H[13C]O[18O]2-   2.086e-10   1.909e-10    -9.681    -9.719    -0.039     (0)  
+   H[13C][18O]2O-   2.086e-10   1.909e-10    -9.681    -9.719    -0.039     (0)  
+   H[13C][18O]O[18O]-   2.086e-10   1.909e-10    -9.681    -9.719    -0.039     (0)  
    [13C]O2[18O]-2   1.866e-10   1.307e-10    -9.729    -9.884    -0.155     (0)  
 [14C](-4)     0.000e+00
-   [14C]H4         0.000e+00   0.000e+00  -138.863  -138.862     0.001     (0)  
+   [14C]H4         0.000e+00   0.000e+00  -137.561  -137.561     0.001     (0)  
 [14C](4)      1.110e-15
    H[14C]O3-       8.963e-16   8.200e-16   -15.048   -15.086    -0.039     (0)  
    [14C]O2         1.865e-16   1.868e-16   -15.729   -15.729     0.001     (0)  
    CaH[14C]O3+     1.893e-17   1.736e-17   -16.723   -16.760    -0.037     (0)  
-   H[14C][18O]O2-   1.788e-18   1.636e-18   -17.748   -17.786    -0.039     (0)  
-   H[14C]O[18O]O-   1.788e-18   1.636e-18   -17.748   -17.786    -0.039     (0)  
    H[14C]O2[18O]-   1.788e-18   1.636e-18   -17.748   -17.786    -0.039     (0)  
+   H[14C]O[18O]O-   1.788e-18   1.636e-18   -17.748   -17.786    -0.039     (0)  
+   H[14C][18O]O2-   1.788e-18   1.636e-18   -17.748   -17.786    -0.039     (0)  
    Ca[14C]O3       1.038e-18   1.039e-18   -17.984   -17.983     0.001     (0)  
    [14C]O[18O]     7.755e-19   7.768e-19   -18.110   -18.110     0.001     (0)  
    [14C]O3-2       5.322e-19   3.729e-19   -18.274   -18.428    -0.155     (0)  
    CaH[14C]O2[18O]+   3.776e-20   3.464e-20   -19.423   -19.460    -0.037     (0)  
-   CaH[14C][18O]O2+   3.776e-20   3.464e-20   -19.423   -19.460    -0.037     (0)  
    CaH[14C]O[18O]O+   3.776e-20   3.464e-20   -19.423   -19.460    -0.037     (0)  
+   CaH[14C][18O]O2+   3.776e-20   3.464e-20   -19.423   -19.460    -0.037     (0)  
    Ca[14C]O2[18O]   6.210e-21   6.221e-21   -20.207   -20.206     0.001     (0)  
+   H[14C]O[18O]2-   3.568e-21   3.264e-21   -20.448   -20.486    -0.039     (0)  
    H[14C][18O]2O-   3.568e-21   3.264e-21   -20.448   -20.486    -0.039     (0)  
    H[14C][18O]O[18O]-   3.568e-21   3.264e-21   -20.448   -20.486    -0.039     (0)  
-   H[14C]O[18O]2-   3.568e-21   3.264e-21   -20.448   -20.486    -0.039     (0)  
    [14C]O2[18O]-2   3.186e-21   2.232e-21   -20.497   -20.651    -0.155     (0)  
 [18O](-2)     1.109e-01
    H2[18O]         1.108e-01   1.991e-03    -0.955    -2.701    -1.746     (0)  
    HCO2[18O]-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
-   HC[18O]O2-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    HCO[18O]O-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
+   HC[18O]O2-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-[18O](0)      1.915e-15
-   O[18O]          1.911e-15   1.914e-15   -14.719   -14.718     0.001     (0)  
-   [18O]2          1.907e-18   1.910e-18   -17.720   -17.719     0.001     (0)  
+[18O](0)      4.280e-16
+   O[18O]          4.272e-16   4.279e-16   -15.369   -15.369     0.001     (0)  
+   [18O]2          4.261e-19   4.268e-19   -18.370   -18.370     0.001     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
   [13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
-  [13C]H4(g)     -125.23   -128.09   -2.86  [13C]H4
+  [13C]H4(g)     -123.93   -126.79   -2.86  [13C]H4
   [13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
   [13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
   [14C][18O]2(g)  -19.63    -21.13   -1.50  [14C][18O]2
-  [14C]H4(g)     -136.00   -138.86   -2.86  [14C]H4
+  [14C]H4(g)     -134.70   -137.56   -2.86  [14C]H4
   [14C]O2(g)      -14.26    -15.73   -1.47  [14C]O2
   [14C]O[18O](g)  -16.64    -18.43   -1.79  [14C]O[18O]
-  [18O]2(g)       -15.43    -17.72   -2.29  [18O]2
+  [18O]2(g)       -16.08    -18.37   -2.29  [18O]2
   C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
   Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
   Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
@@ -37509,14 +37470,14 @@ O(0)          9.618e-13
   CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
   CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
   Calcite          -0.01     -8.49   -8.48  CaCO3
-  CH4(g)         -123.27   -126.13   -2.86  CH4
+  CH4(g)         -121.97   -124.83   -2.86  CH4
   CO2(g)           -1.53     -3.00   -1.47  CO2
   CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-  H2(g)           -36.88    -40.03   -3.15  H2
+  H2(g)           -36.56    -39.71   -3.15  H2
   H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
   H2O(g)           -1.51     -0.00    1.51  H2O
-  O2(g)            -9.43    -12.32   -2.89  O2
-  O[18O](g)       -12.13    -15.02   -2.89  O[18O]
+  O2(g)           -10.08    -12.97   -2.89  O2
+  O[18O](g)       -12.78    -15.67   -2.89  O[18O]
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -37606,12 +37567,12 @@ Calcite                                     1.61e-02
 
 Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
 Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
-Alpha 18O O2(aq)/H2O(l)                           1   -2.2577e-09             0
+Alpha 18O O2(aq)/H2O(l)                           1   -2.2512e-09             0
 Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1   -3.6637e-12             0
+Alpha 18O HCO3-/H2O(l)                            1    -4.996e-12             0
 Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
 Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1   -1.6053e-09             0
+Alpha 18O CO3-2/H2O(l)                            1     -1.72e-09             0
 Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
 Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
 Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
@@ -37631,14 +37592,14 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.989      Charge balance
-                                       pe  =  11.452      Adjusted to redox equilibrium
+                                       pe  =  11.295      Adjusted to redox equilibrium
                         Activity of water  =   0.998
                  Ionic strength (mol/kgw)  =   7.138e-03
                        Mass of water (kg)  =   9.971e-01
                  Total alkalinity (eq/kg)  =   4.902e-03
                        Total CO2 (mol/kg)  =   5.840e-03
-                         Temperature (�C)  =  25.00
-                  Electrical balance (eq)  =   3.535e-13
+                         Temperature (°C)  =  25.00
+                  Electrical balance (eq)  =   1.824e-13
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
                                Iterations  =   3
                                   Total H  = 1.110126e+02
@@ -37647,30 +37608,30 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm�/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
    H3O+            1.111e-07   1.027e-07    -6.954    -6.989    -0.034      0.00
    OH-             1.063e-07   9.713e-08    -6.973    -7.013    -0.039     (0)  
    H2O             5.556e+01   9.980e-01     1.745    -0.001     0.000     18.07
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -126.131  -126.130     0.001     (0)  
+   CH4             0.000e+00   0.000e+00  -124.871  -124.871     0.001     (0)  
 C(4)          5.840e-03
    HCO3-           4.704e-03   4.303e-03    -2.328    -2.366    -0.039     (0)  
    CO2             9.958e-04   9.975e-04    -3.002    -3.001     0.001     (0)  
    CaHCO3+         9.932e-05   9.111e-05    -4.003    -4.040    -0.037     (0)  
    HCO2[18O]-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
-   HC[18O]O2-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    HCO[18O]O-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
+   HC[18O]O2-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    CaCO3           5.461e-06   5.470e-06    -5.263    -5.262     0.001     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CO3-2           2.801e-06   1.962e-06    -5.553    -5.707    -0.155     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaCO2[18O]      3.269e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-   HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HCO[18O]2-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HC[18O]2O-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
+   HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    CO2[18O]-2      1.677e-08   1.175e-08    -7.776    -7.930    -0.155     (0)  
 Ca            2.451e-03
    Ca+2            2.345e-03   1.659e-03    -2.630    -2.780    -0.150     (0)  
@@ -37678,81 +37639,81 @@ Ca            2.451e-03
    CaCO3           5.461e-06   5.470e-06    -5.263    -5.262     0.001     (0)  
    CaH[13C]O3+     1.107e-06   1.015e-06    -5.956    -5.993    -0.037     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    Ca[13C]O3       6.077e-08   6.087e-08    -7.216    -7.216     0.001     (0)  
    CaCO2[18O]      3.269e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-H(0)          0.000e+00
-   H2              0.000e+00   0.000e+00   -40.031   -40.030     0.001     (0)  
-O(0)          9.568e-13
-   O2              4.765e-13   4.773e-13   -12.322   -12.321     0.001     (0)  
-   O[18O]          1.901e-15   1.905e-15   -14.721   -14.720     0.001     (0)  
+H(0)          3.845e-40
+   H2              1.922e-40   1.926e-40   -39.716   -39.715     0.001     (0)  
+O(0)          2.245e-13
+   O2              1.118e-13   1.120e-13   -12.952   -12.951     0.001     (0)  
+   O[18O]          4.461e-16   4.468e-16   -15.351   -15.350     0.001     (0)  
 [13C](-4)     0.000e+00
-   [13C]H4         0.000e+00   0.000e+00  -128.088  -128.087     0.001     (0)  
+   [13C]H4         0.000e+00   0.000e+00  -126.828  -126.827     0.001     (0)  
 [13C](4)      6.499e-05
    H[13C]O3-       5.242e-05   4.796e-05    -4.281    -4.319    -0.039     (0)  
    [13C]O2         1.100e-05   1.102e-05    -4.959    -4.958     0.001     (0)  
    CaH[13C]O3+     1.107e-06   1.015e-06    -5.956    -5.993    -0.037     (0)  
    H[13C]O2[18O]-   1.046e-07   9.568e-08    -6.981    -7.019    -0.039     (0)  
-   H[13C][18O]O2-   1.046e-07   9.568e-08    -6.981    -7.019    -0.039     (0)  
    H[13C]O[18O]O-   1.046e-07   9.568e-08    -6.981    -7.019    -0.039     (0)  
+   H[13C][18O]O2-   1.046e-07   9.568e-08    -6.981    -7.019    -0.039     (0)  
    Ca[13C]O3       6.077e-08   6.087e-08    -7.216    -7.216     0.001     (0)  
    [13C]O[18O]     4.575e-08   4.582e-08    -7.340    -7.339     0.001     (0)  
    [13C]O3-2       3.117e-08   2.184e-08    -7.506    -7.661    -0.155     (0)  
+   CaH[13C]O2[18O]+   2.208e-09   2.026e-09    -8.656    -8.693    -0.037     (0)  
    CaH[13C]O[18O]O+   2.208e-09   2.026e-09    -8.656    -8.693    -0.037     (0)  
    CaH[13C][18O]O2+   2.208e-09   2.026e-09    -8.656    -8.693    -0.037     (0)  
-   CaH[13C]O2[18O]+   2.208e-09   2.026e-09    -8.656    -8.693    -0.037     (0)  
    Ca[13C]O2[18O]   3.637e-10   3.643e-10    -9.439    -9.439     0.001     (0)  
-   H[13C][18O]O[18O]-   2.087e-10   1.909e-10    -9.681    -9.719    -0.039     (0)  
-   H[13C][18O]2O-   2.087e-10   1.909e-10    -9.681    -9.719    -0.039     (0)  
    H[13C]O[18O]2-   2.087e-10   1.909e-10    -9.681    -9.719    -0.039     (0)  
+   H[13C][18O]2O-   2.087e-10   1.909e-10    -9.681    -9.719    -0.039     (0)  
+   H[13C][18O]O[18O]-   2.087e-10   1.909e-10    -9.681    -9.719    -0.039     (0)  
    [13C]O2[18O]-2   1.866e-10   1.307e-10    -9.729    -9.884    -0.155     (0)  
 [14C](-4)     0.000e+00
-   [14C]H4         0.000e+00   0.000e+00  -138.868  -138.868     0.001     (0)  
+   [14C]H4         0.000e+00   0.000e+00  -137.609  -137.608     0.001     (0)  
 [14C](4)      1.084e-15
    H[14C]O3-       8.758e-16   8.013e-16   -15.058   -15.096    -0.039     (0)  
    [14C]O2         1.822e-16   1.825e-16   -15.739   -15.739     0.001     (0)  
    CaH[14C]O3+     1.849e-17   1.697e-17   -16.733   -16.770    -0.037     (0)  
-   H[14C][18O]O2-   1.747e-18   1.599e-18   -17.758   -17.796    -0.039     (0)  
-   H[14C]O[18O]O-   1.747e-18   1.599e-18   -17.758   -17.796    -0.039     (0)  
    H[14C]O2[18O]-   1.747e-18   1.599e-18   -17.758   -17.796    -0.039     (0)  
+   H[14C]O[18O]O-   1.747e-18   1.599e-18   -17.758   -17.796    -0.039     (0)  
+   H[14C][18O]O2-   1.747e-18   1.599e-18   -17.758   -17.796    -0.039     (0)  
    Ca[14C]O3       1.014e-18   1.016e-18   -17.994   -17.993     0.001     (0)  
    [14C]O[18O]     7.578e-19   7.591e-19   -18.120   -18.120     0.001     (0)  
    [14C]O3-2       5.201e-19   3.644e-19   -18.284   -18.438    -0.155     (0)  
    CaH[14C]O2[18O]+   3.690e-20   3.385e-20   -19.433   -19.470    -0.037     (0)  
-   CaH[14C][18O]O2+   3.690e-20   3.385e-20   -19.433   -19.470    -0.037     (0)  
    CaH[14C]O[18O]O+   3.690e-20   3.385e-20   -19.433   -19.470    -0.037     (0)  
+   CaH[14C][18O]O2+   3.690e-20   3.385e-20   -19.433   -19.470    -0.037     (0)  
    Ca[14C]O2[18O]   6.069e-21   6.079e-21   -20.217   -20.216     0.001     (0)  
-   H[14C][18O]O[18O]-   3.486e-21   3.190e-21   -20.458   -20.496    -0.039     (0)  
    H[14C]O[18O]2-   3.486e-21   3.190e-21   -20.458   -20.496    -0.039     (0)  
    H[14C][18O]2O-   3.486e-21   3.190e-21   -20.458   -20.496    -0.039     (0)  
+   H[14C][18O]O[18O]-   3.486e-21   3.190e-21   -20.458   -20.496    -0.039     (0)  
    [14C]O2[18O]-2   3.113e-21   2.181e-21   -20.507   -20.661    -0.155     (0)  
 [18O](-2)     1.109e-01
    H2[18O]         1.108e-01   1.991e-03    -0.955    -2.701    -1.746     (0)  
    HCO2[18O]-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
-   HC[18O]O2-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    HCO[18O]O-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
+   HC[18O]O2-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-[18O](0)      1.905e-15
-   O[18O]          1.901e-15   1.905e-15   -14.721   -14.720     0.001     (0)  
-   [18O]2          1.897e-18   1.900e-18   -17.722   -17.721     0.001     (0)  
+   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+[18O](0)      4.469e-16
+   O[18O]          4.461e-16   4.468e-16   -15.351   -15.350     0.001     (0)  
+   [18O]2          4.450e-19   4.457e-19   -18.352   -18.351     0.001     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
   [13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
-  [13C]H4(g)     -125.23   -128.09   -2.86  [13C]H4
+  [13C]H4(g)     -123.97   -126.83   -2.86  [13C]H4
   [13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
   [13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
   [14C][18O]2(g)  -19.64    -21.14   -1.50  [14C][18O]2
-  [14C]H4(g)     -136.01   -138.87   -2.86  [14C]H4
+  [14C]H4(g)     -134.75   -137.61   -2.86  [14C]H4
   [14C]O2(g)      -14.27    -15.74   -1.47  [14C]O2
   [14C]O[18O](g)  -16.65    -18.44   -1.79  [14C]O[18O]
-  [18O]2(g)       -15.43    -17.72   -2.29  [18O]2
+  [18O]2(g)       -16.06    -18.35   -2.29  [18O]2
   C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
   Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
   Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
@@ -37766,14 +37727,14 @@ O(0)          9.568e-13
   CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
   CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
   Calcite          -0.01     -8.49   -8.48  CaCO3
-  CH4(g)         -123.27   -126.13   -2.86  CH4
+  CH4(g)         -122.01   -124.87   -2.86  CH4
   CO2(g)           -1.53     -3.00   -1.47  CO2
   CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-  H2(g)           -36.88    -40.03   -3.15  H2
+  H2(g)           -36.57    -39.72   -3.15  H2
   H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
   H2O(g)           -1.51     -0.00    1.51  H2O
-  O2(g)            -9.43    -12.32   -2.89  O2
-  O[18O](g)       -12.13    -15.02   -2.89  O[18O]
+  O2(g)           -10.06    -12.95   -2.89  O2
+  O[18O](g)       -12.76    -15.65   -2.89  O[18O]
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -37863,12 +37824,12 @@ Calcite                                     1.66e-02
 
 Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
 Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
-Alpha 18O O2(aq)/H2O(l)                           1   -2.2712e-09             0
+Alpha 18O O2(aq)/H2O(l)                           1   -2.2639e-09             0
 Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1    -4.996e-12             0
+Alpha 18O HCO3-/H2O(l)                            1   -1.9984e-12             0
 Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
 Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1   -1.6693e-09             0
+Alpha 18O CO3-2/H2O(l)                            1   -1.7805e-09             0
 Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
 Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
 Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
@@ -37888,14 +37849,14 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.989      Charge balance
-                                       pe  =  11.458      Adjusted to redox equilibrium
+                                       pe  =  11.313      Adjusted to redox equilibrium
                         Activity of water  =   0.998
                  Ionic strength (mol/kgw)  =   7.138e-03
                        Mass of water (kg)  =   9.971e-01
                  Total alkalinity (eq/kg)  =   4.902e-03
                        Total CO2 (mol/kg)  =   5.840e-03
-                         Temperature (�C)  =  25.00
-                  Electrical balance (eq)  =   3.535e-13
+                         Temperature (°C)  =  25.00
+                  Electrical balance (eq)  =   1.824e-13
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
                                Iterations  =   3
                                   Total H  = 1.110126e+02
@@ -37904,20 +37865,20 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm�/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
    H3O+            1.111e-07   1.027e-07    -6.954    -6.989    -0.034      0.00
    OH-             1.063e-07   9.713e-08    -6.973    -7.013    -0.039     (0)  
    H2O             5.556e+01   9.980e-01     1.745    -0.001     0.000     18.07
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -126.179  -126.178     0.001     (0)  
+   CH4             0.000e+00   0.000e+00  -125.015  -125.014     0.001     (0)  
 C(4)          5.840e-03
    HCO3-           4.704e-03   4.303e-03    -2.328    -2.366    -0.039     (0)  
    CO2             9.958e-04   9.975e-04    -3.002    -3.001     0.001     (0)  
    CaHCO3+         9.932e-05   9.111e-05    -4.003    -4.040    -0.037     (0)  
-   HC[18O]O2-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    HCO2[18O]-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
+   HCO[18O]O-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
+   HC[18O]O2-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    CaCO3           5.461e-06   5.470e-06    -5.263    -5.262     0.001     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CO3-2           2.801e-06   1.962e-06    -5.553    -5.707    -0.155     (0)  
@@ -37925,9 +37886,9 @@ C(4)          5.840e-03
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaCO2[18O]      3.269e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-   HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HCO[18O]2-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HC[18O]2O-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
+   HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    CO2[18O]-2      1.677e-08   1.175e-08    -7.776    -7.930    -0.155     (0)  
 Ca            2.451e-03
    Ca+2            2.345e-03   1.659e-03    -2.630    -2.780    -0.150     (0)  
@@ -37935,50 +37896,50 @@ Ca            2.451e-03
    CaCO3           5.461e-06   5.470e-06    -5.263    -5.262     0.001     (0)  
    CaH[13C]O3+     1.107e-06   1.015e-06    -5.956    -5.993    -0.037     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    Ca[13C]O3       6.077e-08   6.087e-08    -7.216    -7.216     0.001     (0)  
    CaCO2[18O]      3.269e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-H(0)          0.000e+00
-   H2              0.000e+00   0.000e+00   -40.043   -40.042     0.001     (0)  
-O(0)          1.011e-12
-   O2              5.037e-13   5.045e-13   -12.298   -12.297     0.001     (0)  
-   O[18O]          2.010e-15   2.013e-15   -14.697   -14.696     0.001     (0)  
+H(0)          3.541e-40
+   H2              1.770e-40   1.773e-40   -39.752   -39.751     0.001     (0)  
+O(0)          2.647e-13
+   O2              1.318e-13   1.320e-13   -12.880   -12.879     0.001     (0)  
+   O[18O]          5.260e-16   5.268e-16   -15.279   -15.278     0.001     (0)  
 [13C](-4)     0.000e+00
-   [13C]H4         0.000e+00   0.000e+00  -128.136  -128.135     0.001     (0)  
+   [13C]H4         0.000e+00   0.000e+00  -126.971  -126.971     0.001     (0)  
 [13C](4)      6.499e-05
    H[13C]O3-       5.242e-05   4.796e-05    -4.280    -4.319    -0.039     (0)  
    [13C]O2         1.100e-05   1.102e-05    -4.959    -4.958     0.001     (0)  
    CaH[13C]O3+     1.107e-06   1.015e-06    -5.956    -5.993    -0.037     (0)  
-   H[13C][18O]O2-   1.046e-07   9.569e-08    -6.981    -7.019    -0.039     (0)  
-   H[13C]O[18O]O-   1.046e-07   9.569e-08    -6.981    -7.019    -0.039     (0)  
    H[13C]O2[18O]-   1.046e-07   9.569e-08    -6.981    -7.019    -0.039     (0)  
+   H[13C]O[18O]O-   1.046e-07   9.569e-08    -6.981    -7.019    -0.039     (0)  
+   H[13C][18O]O2-   1.046e-07   9.569e-08    -6.981    -7.019    -0.039     (0)  
    Ca[13C]O3       6.077e-08   6.087e-08    -7.216    -7.216     0.001     (0)  
    [13C]O[18O]     4.575e-08   4.583e-08    -7.340    -7.339     0.001     (0)  
    [13C]O3-2       3.117e-08   2.184e-08    -7.506    -7.661    -0.155     (0)  
-   CaH[13C][18O]O2+   2.209e-09   2.026e-09    -8.656    -8.693    -0.037     (0)  
    CaH[13C]O2[18O]+   2.209e-09   2.026e-09    -8.656    -8.693    -0.037     (0)  
    CaH[13C]O[18O]O+   2.209e-09   2.026e-09    -8.656    -8.693    -0.037     (0)  
+   CaH[13C][18O]O2+   2.209e-09   2.026e-09    -8.656    -8.693    -0.037     (0)  
    Ca[13C]O2[18O]   3.638e-10   3.644e-10    -9.439    -9.438     0.001     (0)  
-   H[13C][18O]O[18O]-   2.087e-10   1.909e-10    -9.681    -9.719    -0.039     (0)  
-   H[13C][18O]2O-   2.087e-10   1.909e-10    -9.681    -9.719    -0.039     (0)  
    H[13C]O[18O]2-   2.087e-10   1.909e-10    -9.681    -9.719    -0.039     (0)  
+   H[13C][18O]2O-   2.087e-10   1.909e-10    -9.681    -9.719    -0.039     (0)  
+   H[13C][18O]O[18O]-   2.087e-10   1.909e-10    -9.681    -9.719    -0.039     (0)  
    [13C]O2[18O]-2   1.866e-10   1.307e-10    -9.729    -9.884    -0.155     (0)  
 [14C](-4)     0.000e+00
-   [14C]H4         0.000e+00   0.000e+00  -138.926  -138.926     0.001     (0)  
+   [14C]H4         0.000e+00   0.000e+00  -137.762  -137.761     0.001     (0)  
 [14C](4)      1.060e-15
    H[14C]O3-       8.563e-16   7.834e-16   -15.067   -15.106    -0.039     (0)  
    [14C]O2         1.782e-16   1.785e-16   -15.749   -15.748     0.001     (0)  
    CaH[14C]O3+     1.808e-17   1.659e-17   -16.743   -16.780    -0.037     (0)  
-   H[14C][18O]O2-   1.708e-18   1.563e-18   -17.767   -17.806    -0.039     (0)  
-   H[14C]O[18O]O-   1.708e-18   1.563e-18   -17.767   -17.806    -0.039     (0)  
    H[14C]O2[18O]-   1.708e-18   1.563e-18   -17.767   -17.806    -0.039     (0)  
+   H[14C]O[18O]O-   1.708e-18   1.563e-18   -17.767   -17.806    -0.039     (0)  
+   H[14C][18O]O2-   1.708e-18   1.563e-18   -17.767   -17.806    -0.039     (0)  
    Ca[14C]O3       9.912e-19   9.929e-19   -18.004   -18.003     0.001     (0)  
    [14C]O[18O]     7.409e-19   7.421e-19   -18.130   -18.130     0.001     (0)  
    [14C]O3-2       5.085e-19   3.562e-19   -18.294   -18.448    -0.155     (0)  
    CaH[14C]O2[18O]+   3.608e-20   3.309e-20   -19.443   -19.480    -0.037     (0)  
-   CaH[14C][18O]O2+   3.608e-20   3.309e-20   -19.443   -19.480    -0.037     (0)  
    CaH[14C]O[18O]O+   3.608e-20   3.309e-20   -19.443   -19.480    -0.037     (0)  
+   CaH[14C][18O]O2+   3.608e-20   3.309e-20   -19.443   -19.480    -0.037     (0)  
    Ca[14C]O2[18O]   5.933e-21   5.943e-21   -20.227   -20.226     0.001     (0)  
    H[14C]O[18O]2-   3.409e-21   3.118e-21   -20.467   -20.506    -0.039     (0)  
    H[14C][18O]2O-   3.409e-21   3.118e-21   -20.467   -20.506    -0.039     (0)  
@@ -37987,29 +37948,29 @@ O(0)          1.011e-12
 [18O](-2)     1.109e-01
    H2[18O]         1.108e-01   1.991e-03    -0.955    -2.701    -1.746     (0)  
    HCO2[18O]-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
-   HC[18O]O2-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    HCO[18O]O-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
+   HC[18O]O2-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-[18O](0)      2.014e-15
-   O[18O]          2.010e-15   2.013e-15   -14.697   -14.696     0.001     (0)  
-   [18O]2          2.005e-18   2.008e-18   -17.698   -17.697     0.001     (0)  
+[18O](0)      5.270e-16
+   O[18O]          5.260e-16   5.268e-16   -15.279   -15.278     0.001     (0)  
+   [18O]2          5.247e-19   5.256e-19   -18.280   -18.279     0.001     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
   [13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
-  [13C]H4(g)     -125.27   -128.13   -2.86  [13C]H4
+  [13C]H4(g)     -124.11   -126.97   -2.86  [13C]H4
   [13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
   [13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
   [14C][18O]2(g)  -19.64    -21.15   -1.50  [14C][18O]2
-  [14C]H4(g)     -136.07   -138.93   -2.86  [14C]H4
+  [14C]H4(g)     -134.90   -137.76   -2.86  [14C]H4
   [14C]O2(g)      -14.28    -15.75   -1.47  [14C]O2
   [14C]O[18O](g)  -16.66    -18.45   -1.79  [14C]O[18O]
-  [18O]2(g)       -15.41    -17.70   -2.29  [18O]2
+  [18O]2(g)       -15.99    -18.28   -2.29  [18O]2
   C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
   Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
   Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
@@ -38023,14 +37984,14 @@ O(0)          1.011e-12
   CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
   CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
   Calcite          -0.01     -8.49   -8.48  CaCO3
-  CH4(g)         -123.32   -126.18   -2.86  CH4
+  CH4(g)         -122.15   -125.01   -2.86  CH4
   CO2(g)           -1.53     -3.00   -1.47  CO2
   CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-  H2(g)           -36.89    -40.04   -3.15  H2
+  H2(g)           -36.60    -39.75   -3.15  H2
   H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
   H2O(g)           -1.51     -0.00    1.51  H2O
-  O2(g)            -9.40    -12.30   -2.89  O2
-  O[18O](g)       -12.10    -15.00   -2.89  O[18O]
+  O2(g)            -9.99    -12.88   -2.89  O2
+  O[18O](g)       -12.69    -15.58   -2.89  O[18O]
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -38100,7 +38061,7 @@ Calcite                                     1.71e-02
      R(18O) H3O+         	 2.04132e-03	         18.016  permil    
      R(18O) O2(aq)       	 1.99519e-03	        -4.9923  permil    
      R(13C) CO2(aq)      	 1.10496e-02	         -11.68  permil    
-     R(14C) CO2(aq)      	 1.75014e-13	         14.884  pmc       
+     R(14C) CO2(aq)      	 1.75013e-13	         14.884  pmc       
      R(18O) CO2(aq)      	 2.07916e-03	         36.882  permil    
      R(18O) HCO3-        	 1.99519e-03	        -4.9923  permil    
      R(13C) HCO3-        	 1.11457e-02	        -3.0819  permil    
@@ -38120,12 +38081,12 @@ Calcite                                     1.71e-02
 
 Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
 Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
-Alpha 18O O2(aq)/H2O(l)                           1   -2.2577e-09             0
+Alpha 18O O2(aq)/H2O(l)                           1   -2.2495e-09             0
 Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1   -7.6605e-12             0
+Alpha 18O HCO3-/H2O(l)                            1   -7.7716e-12             0
 Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
 Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1   -1.7683e-09             0
+Alpha 18O CO3-2/H2O(l)                            1   -1.8121e-09             0
 Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
 Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
 Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
@@ -38145,14 +38106,14 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.989      Charge balance
-                                       pe  =  11.459      Adjusted to redox equilibrium
+                                       pe  =  11.322      Adjusted to redox equilibrium
                         Activity of water  =   0.998
                  Ionic strength (mol/kgw)  =   7.138e-03
                        Mass of water (kg)  =   9.971e-01
                  Total alkalinity (eq/kg)  =   4.902e-03
                        Total CO2 (mol/kg)  =   5.840e-03
-                         Temperature (�C)  =  25.00
-                  Electrical balance (eq)  =   3.535e-13
+                         Temperature (°C)  =  25.00
+                  Electrical balance (eq)  =   1.824e-13
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
                                Iterations  =   3
                                   Total H  = 1.110126e+02
@@ -38161,30 +38122,30 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm�/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
    H3O+            1.111e-07   1.027e-07    -6.954    -6.989    -0.034      0.00
    OH-             1.063e-07   9.713e-08    -6.973    -7.013    -0.039     (0)  
    H2O             5.556e+01   9.980e-01     1.745    -0.001     0.000     18.07
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -126.188  -126.187     0.001     (0)  
+   CH4             0.000e+00   0.000e+00  -125.091  -125.090     0.001     (0)  
 C(4)          5.840e-03
    HCO3-           4.704e-03   4.303e-03    -2.328    -2.366    -0.039     (0)  
    CO2             9.958e-04   9.975e-04    -3.002    -3.001     0.001     (0)  
    CaHCO3+         9.932e-05   9.111e-05    -4.003    -4.040    -0.037     (0)  
-   HCO[18O]O-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    HCO2[18O]-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
+   HCO[18O]O-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    HC[18O]O2-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    CaCO3           5.461e-06   5.470e-06    -5.263    -5.262     0.001     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CO3-2           2.801e-06   1.962e-06    -5.553    -5.707    -0.155     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaCO2[18O]      3.269e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-   HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HCO[18O]2-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HC[18O]2O-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
+   HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    CO2[18O]-2      1.677e-08   1.175e-08    -7.776    -7.930    -0.155     (0)  
 Ca            2.451e-03
    Ca+2            2.345e-03   1.659e-03    -2.630    -2.780    -0.150     (0)  
@@ -38192,23 +38153,23 @@ Ca            2.451e-03
    CaCO3           5.461e-06   5.470e-06    -5.263    -5.262     0.001     (0)  
    CaH[13C]O3+     1.107e-06   1.016e-06    -5.956    -5.993    -0.037     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    Ca[13C]O3       6.078e-08   6.088e-08    -7.216    -7.216     0.001     (0)  
    CaCO2[18O]      3.269e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-H(0)          0.000e+00
-   H2              0.000e+00   0.000e+00   -40.045   -40.044     0.001     (0)  
-O(0)          1.021e-12
-   O2              5.086e-13   5.095e-13   -12.294   -12.293     0.001     (0)  
-   O[18O]          2.030e-15   2.033e-15   -14.693   -14.692     0.001     (0)  
+H(0)          3.389e-40
+   H2              1.695e-40   1.697e-40   -39.771   -39.770     0.001     (0)  
+O(0)          2.889e-13
+   O2              1.439e-13   1.441e-13   -12.842   -12.841     0.001     (0)  
+   O[18O]          5.741e-16   5.750e-16   -15.241   -15.240     0.001     (0)  
 [13C](-4)     0.000e+00
-   [13C]H4         0.000e+00   0.000e+00  -128.144  -128.143     0.001     (0)  
+   [13C]H4         0.000e+00   0.000e+00  -127.047  -127.047     0.001     (0)  
 [13C](4)      6.499e-05
    H[13C]O3-       5.242e-05   4.796e-05    -4.280    -4.319    -0.039     (0)  
    [13C]O2         1.100e-05   1.102e-05    -4.958    -4.958     0.001     (0)  
    CaH[13C]O3+     1.107e-06   1.016e-06    -5.956    -5.993    -0.037     (0)  
-   H[13C]O[18O]O-   1.046e-07   9.569e-08    -6.980    -7.019    -0.039     (0)  
    H[13C]O2[18O]-   1.046e-07   9.569e-08    -6.980    -7.019    -0.039     (0)  
+   H[13C]O[18O]O-   1.046e-07   9.569e-08    -6.980    -7.019    -0.039     (0)  
    H[13C][18O]O2-   1.046e-07   9.569e-08    -6.980    -7.019    -0.039     (0)  
    Ca[13C]O3       6.078e-08   6.088e-08    -7.216    -7.216     0.001     (0)  
    [13C]O[18O]     4.576e-08   4.583e-08    -7.340    -7.339     0.001     (0)  
@@ -38217,56 +38178,56 @@ O(0)          1.021e-12
    CaH[13C]O[18O]O+   2.209e-09   2.026e-09    -8.656    -8.693    -0.037     (0)  
    CaH[13C][18O]O2+   2.209e-09   2.026e-09    -8.656    -8.693    -0.037     (0)  
    Ca[13C]O2[18O]   3.638e-10   3.644e-10    -9.439    -9.438     0.001     (0)  
-   H[13C][18O]O[18O]-   2.087e-10   1.909e-10    -9.680    -9.719    -0.039     (0)  
-   H[13C][18O]2O-   2.087e-10   1.909e-10    -9.680    -9.719    -0.039     (0)  
    H[13C]O[18O]2-   2.087e-10   1.909e-10    -9.680    -9.719    -0.039     (0)  
+   H[13C][18O]2O-   2.087e-10   1.909e-10    -9.680    -9.719    -0.039     (0)  
+   H[13C][18O]O[18O]-   2.087e-10   1.909e-10    -9.680    -9.719    -0.039     (0)  
    [13C]O2[18O]-2   1.866e-10   1.307e-10    -9.729    -9.884    -0.155     (0)  
 [14C](-4)     0.000e+00
-   [14C]H4         0.000e+00   0.000e+00  -138.944  -138.944     0.001     (0)  
+   [14C]H4         0.000e+00   0.000e+00  -137.848  -137.847     0.001     (0)  
 [14C](4)      1.037e-15
    H[14C]O3-       8.376e-16   7.663e-16   -15.077   -15.116    -0.039     (0)  
    [14C]O2         1.743e-16   1.746e-16   -15.759   -15.758     0.001     (0)  
    CaH[14C]O3+     1.769e-17   1.622e-17   -16.752   -16.790    -0.037     (0)  
-   H[14C][18O]O2-   1.671e-18   1.529e-18   -17.777   -17.816    -0.039     (0)  
-   H[14C]O[18O]O-   1.671e-18   1.529e-18   -17.777   -17.816    -0.039     (0)  
    H[14C]O2[18O]-   1.671e-18   1.529e-18   -17.777   -17.816    -0.039     (0)  
+   H[14C]O[18O]O-   1.671e-18   1.529e-18   -17.777   -17.816    -0.039     (0)  
+   H[14C][18O]O2-   1.671e-18   1.529e-18   -17.777   -17.816    -0.039     (0)  
    Ca[14C]O3       9.696e-19   9.712e-19   -18.013   -18.013     0.001     (0)  
    [14C]O[18O]     7.247e-19   7.259e-19   -18.140   -18.139     0.001     (0)  
    [14C]O3-2       4.974e-19   3.484e-19   -18.303   -18.458    -0.155     (0)  
    CaH[14C]O2[18O]+   3.529e-20   3.237e-20   -19.452   -19.490    -0.037     (0)  
-   CaH[14C][18O]O2+   3.529e-20   3.237e-20   -19.452   -19.490    -0.037     (0)  
    CaH[14C]O[18O]O+   3.529e-20   3.237e-20   -19.452   -19.490    -0.037     (0)  
+   CaH[14C][18O]O2+   3.529e-20   3.237e-20   -19.452   -19.490    -0.037     (0)  
    Ca[14C]O2[18O]   5.804e-21   5.813e-21   -20.236   -20.236     0.001     (0)  
+   H[14C]O[18O]2-   3.334e-21   3.050e-21   -20.477   -20.516    -0.039     (0)  
    H[14C][18O]2O-   3.334e-21   3.050e-21   -20.477   -20.516    -0.039     (0)  
    H[14C][18O]O[18O]-   3.334e-21   3.050e-21   -20.477   -20.516    -0.039     (0)  
-   H[14C]O[18O]2-   3.334e-21   3.050e-21   -20.477   -20.516    -0.039     (0)  
    [14C]O2[18O]-2   2.977e-21   2.086e-21   -20.526   -20.681    -0.155     (0)  
 [18O](-2)     1.109e-01
    H2[18O]         1.108e-01   1.991e-03    -0.955    -2.701    -1.746     (0)  
    HCO2[18O]-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
-   HC[18O]O2-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    HCO[18O]O-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
+   HC[18O]O2-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-[18O](0)      2.034e-15
-   O[18O]          2.030e-15   2.033e-15   -14.693   -14.692     0.001     (0)  
-   [18O]2          2.025e-18   2.028e-18   -17.694   -17.693     0.001     (0)  
+   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+[18O](0)      5.752e-16
+   O[18O]          5.741e-16   5.750e-16   -15.241   -15.240     0.001     (0)  
+   [18O]2          5.727e-19   5.736e-19   -18.242   -18.241     0.001     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
   [13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
-  [13C]H4(g)     -125.28   -128.14   -2.86  [13C]H4
+  [13C]H4(g)     -124.19   -127.05   -2.86  [13C]H4
   [13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
   [13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
   [14C][18O]2(g)  -19.65    -21.16   -1.50  [14C][18O]2
-  [14C]H4(g)     -136.08   -138.94   -2.86  [14C]H4
+  [14C]H4(g)     -134.99   -137.85   -2.86  [14C]H4
   [14C]O2(g)      -14.29    -15.76   -1.47  [14C]O2
   [14C]O[18O](g)  -16.67    -18.46   -1.79  [14C]O[18O]
-  [18O]2(g)       -15.40    -17.69   -2.29  [18O]2
+  [18O]2(g)       -15.95    -18.24   -2.29  [18O]2
   C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
   Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
   Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
@@ -38280,14 +38241,14 @@ O(0)          1.021e-12
   CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
   CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
   Calcite          -0.01     -8.49   -8.48  CaCO3
-  CH4(g)         -123.33   -126.19   -2.86  CH4
+  CH4(g)         -122.23   -125.09   -2.86  CH4
   CO2(g)           -1.53     -3.00   -1.47  CO2
   CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-  H2(g)           -36.89    -40.04   -3.15  H2
+  H2(g)           -36.62    -39.77   -3.15  H2
   H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
   H2O(g)           -1.51     -0.00    1.51  H2O
-  O2(g)            -9.40    -12.29   -2.89  O2
-  O[18O](g)       -12.10    -14.99   -2.89  O[18O]
+  O2(g)            -9.95    -12.84   -2.89  O2
+  O[18O](g)       -12.65    -15.54   -2.89  O[18O]
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -38377,12 +38338,12 @@ Calcite                                     1.76e-02
 
 Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
 Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
-Alpha 18O O2(aq)/H2O(l)                           1   -2.2486e-09             0
+Alpha 18O O2(aq)/H2O(l)                           1   -2.2727e-09             0
 Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1   -2.4425e-12             0
+Alpha 18O HCO3-/H2O(l)                            1   -6.7724e-12             0
 Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
 Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1   -1.6546e-09             0
+Alpha 18O CO3-2/H2O(l)                            1   -1.6998e-09             0
 Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
 Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
 Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
@@ -38402,14 +38363,14 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.989      Charge balance
-                                       pe  =  11.459      Adjusted to redox equilibrium
+                                       pe  =  11.319      Adjusted to redox equilibrium
                         Activity of water  =   0.998
                  Ionic strength (mol/kgw)  =   7.138e-03
                        Mass of water (kg)  =   9.971e-01
                  Total alkalinity (eq/kg)  =   4.902e-03
                        Total CO2 (mol/kg)  =   5.840e-03
-                         Temperature (�C)  =  25.00
-                  Electrical balance (eq)  =   3.535e-13
+                         Temperature (°C)  =  25.00
+                  Electrical balance (eq)  =   1.824e-13
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
                                Iterations  =   3
                                   Total H  = 1.110126e+02
@@ -38418,20 +38379,20 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm�/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
    H3O+            1.111e-07   1.027e-07    -6.954    -6.989    -0.034      0.00
    OH-             1.063e-07   9.713e-08    -6.973    -7.013    -0.039     (0)  
    H2O             5.556e+01   9.980e-01     1.745    -0.001     0.000     18.07
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -126.187  -126.186     0.001     (0)  
+   CH4             0.000e+00   0.000e+00  -125.066  -125.066     0.001     (0)  
 C(4)          5.840e-03
    HCO3-           4.704e-03   4.303e-03    -2.328    -2.366    -0.039     (0)  
    CO2             9.958e-04   9.975e-04    -3.002    -3.001     0.001     (0)  
    CaHCO3+         9.932e-05   9.111e-05    -4.003    -4.040    -0.037     (0)  
    HCO2[18O]-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
-   HC[18O]O2-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    HCO[18O]O-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
+   HC[18O]O2-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    CaCO3           5.461e-06   5.470e-06    -5.263    -5.262     0.001     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CO3-2           2.801e-06   1.962e-06    -5.553    -5.707    -0.155     (0)  
@@ -38439,9 +38400,9 @@ C(4)          5.840e-03
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaCO2[18O]      3.269e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-   HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HCO[18O]2-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HC[18O]2O-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
+   HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    CO2[18O]-2      1.677e-08   1.175e-08    -7.776    -7.930    -0.155     (0)  
 Ca            2.451e-03
    Ca+2            2.345e-03   1.659e-03    -2.630    -2.780    -0.150     (0)  
@@ -38449,81 +38410,81 @@ Ca            2.451e-03
    CaCO3           5.461e-06   5.470e-06    -5.263    -5.262     0.001     (0)  
    CaH[13C]O3+     1.107e-06   1.016e-06    -5.956    -5.993    -0.037     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    Ca[13C]O3       6.078e-08   6.088e-08    -7.216    -7.216     0.001     (0)  
    CaCO2[18O]      3.269e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-H(0)          0.000e+00
-   H2              0.000e+00   0.000e+00   -40.045   -40.044     0.001     (0)  
-O(0)          1.021e-12
-   O2              5.082e-13   5.091e-13   -12.294   -12.293     0.001     (0)  
-   O[18O]          2.028e-15   2.031e-15   -14.693   -14.692     0.001     (0)  
+H(0)          3.437e-40
+   H2              1.718e-40   1.721e-40   -39.765   -39.764     0.001     (0)  
+O(0)          2.809e-13
+   O2              1.399e-13   1.401e-13   -12.854   -12.853     0.001     (0)  
+   O[18O]          5.582e-16   5.592e-16   -15.253   -15.252     0.001     (0)  
 [13C](-4)     0.000e+00
-   [13C]H4         0.000e+00   0.000e+00  -128.143  -128.143     0.001     (0)  
+   [13C]H4         0.000e+00   0.000e+00  -127.023  -127.022     0.001     (0)  
 [13C](4)      6.500e-05
    H[13C]O3-       5.243e-05   4.797e-05    -4.280    -4.319    -0.039     (0)  
    [13C]O2         1.100e-05   1.102e-05    -4.958    -4.958     0.001     (0)  
    CaH[13C]O3+     1.107e-06   1.016e-06    -5.956    -5.993    -0.037     (0)  
    H[13C]O2[18O]-   1.046e-07   9.570e-08    -6.980    -7.019    -0.039     (0)  
-   H[13C][18O]O2-   1.046e-07   9.570e-08    -6.980    -7.019    -0.039     (0)  
    H[13C]O[18O]O-   1.046e-07   9.570e-08    -6.980    -7.019    -0.039     (0)  
+   H[13C][18O]O2-   1.046e-07   9.570e-08    -6.980    -7.019    -0.039     (0)  
    Ca[13C]O3       6.078e-08   6.088e-08    -7.216    -7.216     0.001     (0)  
    [13C]O[18O]     4.576e-08   4.583e-08    -7.340    -7.339     0.001     (0)  
    [13C]O3-2       3.118e-08   2.184e-08    -7.506    -7.661    -0.155     (0)  
+   CaH[13C]O2[18O]+   2.209e-09   2.026e-09    -8.656    -8.693    -0.037     (0)  
    CaH[13C]O[18O]O+   2.209e-09   2.026e-09    -8.656    -8.693    -0.037     (0)  
    CaH[13C][18O]O2+   2.209e-09   2.026e-09    -8.656    -8.693    -0.037     (0)  
-   CaH[13C]O2[18O]+   2.209e-09   2.026e-09    -8.656    -8.693    -0.037     (0)  
    Ca[13C]O2[18O]   3.638e-10   3.644e-10    -9.439    -9.438     0.001     (0)  
-   H[13C][18O]O[18O]-   2.087e-10   1.909e-10    -9.680    -9.719    -0.039     (0)  
-   H[13C][18O]2O-   2.087e-10   1.909e-10    -9.680    -9.719    -0.039     (0)  
    H[13C]O[18O]2-   2.087e-10   1.909e-10    -9.680    -9.719    -0.039     (0)  
+   H[13C][18O]2O-   2.087e-10   1.909e-10    -9.680    -9.719    -0.039     (0)  
+   H[13C][18O]O[18O]-   2.087e-10   1.909e-10    -9.680    -9.719    -0.039     (0)  
    [13C]O2[18O]-2   1.866e-10   1.307e-10    -9.729    -9.884    -0.155     (0)  
 [14C](-4)     0.000e+00
-   [14C]H4         0.000e+00   0.000e+00  -138.953  -138.952     0.001     (0)  
+   [14C]H4         0.000e+00   0.000e+00  -137.833  -137.832     0.001     (0)  
 [14C](4)      1.015e-15
    H[14C]O3-       8.197e-16   7.499e-16   -15.086   -15.125    -0.039     (0)  
    [14C]O2         1.706e-16   1.708e-16   -15.768   -15.767     0.001     (0)  
    CaH[14C]O3+     1.731e-17   1.588e-17   -16.762   -16.799    -0.037     (0)  
-   H[14C][18O]O2-   1.635e-18   1.496e-18   -17.786   -17.825    -0.039     (0)  
-   H[14C]O[18O]O-   1.635e-18   1.496e-18   -17.786   -17.825    -0.039     (0)  
    H[14C]O2[18O]-   1.635e-18   1.496e-18   -17.786   -17.825    -0.039     (0)  
+   H[14C]O[18O]O-   1.635e-18   1.496e-18   -17.786   -17.825    -0.039     (0)  
+   H[14C][18O]O2-   1.635e-18   1.496e-18   -17.786   -17.825    -0.039     (0)  
    Ca[14C]O3       9.489e-19   9.504e-19   -18.023   -18.022     0.001     (0)  
    [14C]O[18O]     7.092e-19   7.104e-19   -18.149   -18.148     0.001     (0)  
    [14C]O3-2       4.868e-19   3.410e-19   -18.313   -18.467    -0.155     (0)  
    CaH[14C]O2[18O]+   3.453e-20   3.168e-20   -19.462   -19.499    -0.037     (0)  
-   CaH[14C][18O]O2+   3.453e-20   3.168e-20   -19.462   -19.499    -0.037     (0)  
    CaH[14C]O[18O]O+   3.453e-20   3.168e-20   -19.462   -19.499    -0.037     (0)  
+   CaH[14C][18O]O2+   3.453e-20   3.168e-20   -19.462   -19.499    -0.037     (0)  
    Ca[14C]O2[18O]   5.680e-21   5.689e-21   -20.246   -20.245     0.001     (0)  
-   H[14C][18O]O[18O]-   3.263e-21   2.985e-21   -20.486   -20.525    -0.039     (0)  
    H[14C]O[18O]2-   3.263e-21   2.985e-21   -20.486   -20.525    -0.039     (0)  
    H[14C][18O]2O-   3.263e-21   2.985e-21   -20.486   -20.525    -0.039     (0)  
+   H[14C][18O]O[18O]-   3.263e-21   2.985e-21   -20.486   -20.525    -0.039     (0)  
    [14C]O2[18O]-2   2.914e-21   2.041e-21   -20.536   -20.690    -0.155     (0)  
 [18O](-2)     1.109e-01
    H2[18O]         1.108e-01   1.991e-03    -0.955    -2.701    -1.746     (0)  
    HCO2[18O]-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
-   HC[18O]O2-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    HCO[18O]O-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
+   HC[18O]O2-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-[18O](0)      2.032e-15
-   O[18O]          2.028e-15   2.031e-15   -14.693   -14.692     0.001     (0)  
-   [18O]2          2.023e-18   2.027e-18   -17.694   -17.693     0.001     (0)  
+[18O](0)      5.594e-16
+   O[18O]          5.582e-16   5.592e-16   -15.253   -15.252     0.001     (0)  
+   [18O]2          5.569e-19   5.578e-19   -18.254   -18.254     0.001     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
   [13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
-  [13C]H4(g)     -125.28   -128.14   -2.86  [13C]H4
+  [13C]H4(g)     -124.16   -127.02   -2.86  [13C]H4
   [13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
   [13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
   [14C][18O]2(g)  -19.66    -21.17   -1.50  [14C][18O]2
-  [14C]H4(g)     -136.09   -138.95   -2.86  [14C]H4
+  [14C]H4(g)     -134.97   -137.83   -2.86  [14C]H4
   [14C]O2(g)      -14.30    -15.77   -1.47  [14C]O2
   [14C]O[18O](g)  -16.68    -18.47   -1.79  [14C]O[18O]
-  [18O]2(g)       -15.40    -17.69   -2.29  [18O]2
+  [18O]2(g)       -15.96    -18.25   -2.29  [18O]2
   C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
   Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
   Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
@@ -38537,14 +38498,14 @@ O(0)          1.021e-12
   CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
   CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
   Calcite          -0.01     -8.49   -8.48  CaCO3
-  CH4(g)         -123.33   -126.19   -2.86  CH4
+  CH4(g)         -122.21   -125.07   -2.86  CH4
   CO2(g)           -1.53     -3.00   -1.47  CO2
   CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-  H2(g)           -36.89    -40.04   -3.15  H2
+  H2(g)           -36.61    -39.76   -3.15  H2
   H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
   H2O(g)           -1.51     -0.00    1.51  H2O
-  O2(g)            -9.40    -12.29   -2.89  O2
-  O[18O](g)       -12.10    -14.99   -2.89  O[18O]
+  O2(g)            -9.96    -12.85   -2.89  O2
+  O[18O](g)       -12.66    -15.55   -2.89  O[18O]
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -38634,12 +38595,12 @@ Calcite                                     1.81e-02
 
 Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
 Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
-Alpha 18O O2(aq)/H2O(l)                           1   -2.2466e-09             0
+Alpha 18O O2(aq)/H2O(l)                           1   -2.2384e-09             0
 Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1    -4.996e-12             0
+Alpha 18O HCO3-/H2O(l)                            1   -4.5519e-12             0
 Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
 Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1   -1.5858e-09             0
+Alpha 18O CO3-2/H2O(l)                            1   -1.6959e-09             0
 Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
 Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
 Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
@@ -38659,14 +38620,14 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.989      Charge balance
-                                       pe  =  11.463      Adjusted to redox equilibrium
+                                       pe  =  11.328      Adjusted to redox equilibrium
                         Activity of water  =   0.998
                  Ionic strength (mol/kgw)  =   7.138e-03
                        Mass of water (kg)  =   9.971e-01
                  Total alkalinity (eq/kg)  =   4.902e-03
                        Total CO2 (mol/kg)  =   5.840e-03
-                         Temperature (�C)  =  25.00
-                  Electrical balance (eq)  =   3.535e-13
+                         Temperature (°C)  =  25.00
+                  Electrical balance (eq)  =   1.824e-13
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
                                Iterations  =   3
                                   Total H  = 1.110126e+02
@@ -38675,30 +38636,30 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm�/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
    H3O+            1.111e-07   1.027e-07    -6.954    -6.989    -0.034      0.00
    OH-             1.063e-07   9.713e-08    -6.973    -7.013    -0.039     (0)  
    H2O             5.556e+01   9.980e-01     1.745    -0.001     0.000     18.07
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -126.219  -126.219     0.001     (0)  
+   CH4             0.000e+00   0.000e+00  -125.139  -125.138     0.001     (0)  
 C(4)          5.840e-03
    HCO3-           4.704e-03   4.303e-03    -2.328    -2.366    -0.039     (0)  
    CO2             9.958e-04   9.975e-04    -3.002    -3.001     0.001     (0)  
    CaHCO3+         9.932e-05   9.111e-05    -4.003    -4.040    -0.037     (0)  
-   HC[18O]O2-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    HCO2[18O]-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
+   HCO[18O]O-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
+   HC[18O]O2-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    CaCO3           5.461e-06   5.470e-06    -5.263    -5.262     0.001     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CO3-2           2.801e-06   1.962e-06    -5.553    -5.707    -0.155     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaCO2[18O]      3.269e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-   HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HCO[18O]2-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HC[18O]2O-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
+   HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    CO2[18O]-2      1.677e-08   1.175e-08    -7.776    -7.930    -0.155     (0)  
 Ca            2.451e-03
    Ca+2            2.345e-03   1.659e-03    -2.630    -2.780    -0.150     (0)  
@@ -38706,50 +38667,50 @@ Ca            2.451e-03
    CaCO3           5.461e-06   5.470e-06    -5.263    -5.262     0.001     (0)  
    CaH[13C]O3+     1.107e-06   1.016e-06    -5.956    -5.993    -0.037     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    Ca[13C]O3       6.078e-08   6.088e-08    -7.216    -7.215     0.001     (0)  
    CaCO2[18O]      3.269e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-H(0)          0.000e+00
-   H2              0.000e+00   0.000e+00   -40.053   -40.052     0.001     (0)  
-O(0)          1.059e-12
-   O2              5.275e-13   5.284e-13   -12.278   -12.277     0.001     (0)  
-   O[18O]          2.105e-15   2.109e-15   -14.677   -14.676     0.001     (0)  
+H(0)          3.297e-40
+   H2              1.648e-40   1.651e-40   -39.783   -39.782     0.001     (0)  
+O(0)          3.053e-13
+   O2              1.520e-13   1.523e-13   -12.818   -12.817     0.001     (0)  
+   O[18O]          6.067e-16   6.077e-16   -15.217   -15.216     0.001     (0)  
 [13C](-4)     0.000e+00
-   [13C]H4         0.000e+00   0.000e+00  -128.176  -128.175     0.001     (0)  
+   [13C]H4         0.000e+00   0.000e+00  -127.095  -127.095     0.001     (0)  
 [13C](4)      6.500e-05
    H[13C]O3-       5.243e-05   4.797e-05    -4.280    -4.319    -0.039     (0)  
    [13C]O2         1.100e-05   1.102e-05    -4.958    -4.958     0.001     (0)  
    CaH[13C]O3+     1.107e-06   1.016e-06    -5.956    -5.993    -0.037     (0)  
-   H[13C][18O]O2-   1.046e-07   9.571e-08    -6.980    -7.019    -0.039     (0)  
-   H[13C]O[18O]O-   1.046e-07   9.571e-08    -6.980    -7.019    -0.039     (0)  
    H[13C]O2[18O]-   1.046e-07   9.571e-08    -6.980    -7.019    -0.039     (0)  
+   H[13C]O[18O]O-   1.046e-07   9.571e-08    -6.980    -7.019    -0.039     (0)  
+   H[13C][18O]O2-   1.046e-07   9.571e-08    -6.980    -7.019    -0.039     (0)  
    Ca[13C]O3       6.078e-08   6.088e-08    -7.216    -7.215     0.001     (0)  
    [13C]O[18O]     4.576e-08   4.584e-08    -7.339    -7.339     0.001     (0)  
    [13C]O3-2       3.118e-08   2.184e-08    -7.506    -7.661    -0.155     (0)  
-   CaH[13C][18O]O2+   2.209e-09   2.026e-09    -8.656    -8.693    -0.037     (0)  
    CaH[13C]O2[18O]+   2.209e-09   2.026e-09    -8.656    -8.693    -0.037     (0)  
    CaH[13C]O[18O]O+   2.209e-09   2.026e-09    -8.656    -8.693    -0.037     (0)  
+   CaH[13C][18O]O2+   2.209e-09   2.026e-09    -8.656    -8.693    -0.037     (0)  
    Ca[13C]O2[18O]   3.638e-10   3.644e-10    -9.439    -9.438     0.001     (0)  
-   H[13C][18O]O[18O]-   2.087e-10   1.910e-10    -9.680    -9.719    -0.039     (0)  
-   H[13C][18O]2O-   2.087e-10   1.910e-10    -9.680    -9.719    -0.039     (0)  
    H[13C]O[18O]2-   2.087e-10   1.910e-10    -9.680    -9.719    -0.039     (0)  
+   H[13C][18O]2O-   2.087e-10   1.910e-10    -9.680    -9.719    -0.039     (0)  
+   H[13C][18O]O[18O]-   2.087e-10   1.910e-10    -9.680    -9.719    -0.039     (0)  
    [13C]O2[18O]-2   1.866e-10   1.307e-10    -9.729    -9.884    -0.155     (0)  
 [14C](-4)     0.000e+00
-   [14C]H4         0.000e+00   0.000e+00  -138.995  -138.994     0.001     (0)  
+   [14C]H4         0.000e+00   0.000e+00  -137.914  -137.913     0.001     (0)  
 [14C](4)      9.935e-16
    H[14C]O3-       8.025e-16   7.342e-16   -15.096   -15.134    -0.039     (0)  
    [14C]O2         1.670e-16   1.673e-16   -15.777   -15.777     0.001     (0)  
    CaH[14C]O3+     1.695e-17   1.555e-17   -16.771   -16.808    -0.037     (0)  
-   H[14C][18O]O2-   1.601e-18   1.465e-18   -17.796   -17.834    -0.039     (0)  
-   H[14C]O[18O]O-   1.601e-18   1.465e-18   -17.796   -17.834    -0.039     (0)  
    H[14C]O2[18O]-   1.601e-18   1.465e-18   -17.796   -17.834    -0.039     (0)  
+   H[14C]O[18O]O-   1.601e-18   1.465e-18   -17.796   -17.834    -0.039     (0)  
+   H[14C][18O]O2-   1.601e-18   1.465e-18   -17.796   -17.834    -0.039     (0)  
    Ca[14C]O3       9.290e-19   9.306e-19   -18.032   -18.031     0.001     (0)  
    [14C]O[18O]     6.944e-19   6.955e-19   -18.158   -18.158     0.001     (0)  
    [14C]O3-2       4.766e-19   3.339e-19   -18.322   -18.476    -0.155     (0)  
    CaH[14C]O2[18O]+   3.381e-20   3.102e-20   -19.471   -19.508    -0.037     (0)  
-   CaH[14C][18O]O2+   3.381e-20   3.102e-20   -19.471   -19.508    -0.037     (0)  
    CaH[14C]O[18O]O+   3.381e-20   3.102e-20   -19.471   -19.508    -0.037     (0)  
+   CaH[14C][18O]O2+   3.381e-20   3.102e-20   -19.471   -19.508    -0.037     (0)  
    Ca[14C]O2[18O]   5.561e-21   5.570e-21   -20.255   -20.254     0.001     (0)  
    H[14C]O[18O]2-   3.195e-21   2.923e-21   -20.496   -20.534    -0.039     (0)  
    H[14C][18O]2O-   3.195e-21   2.923e-21   -20.496   -20.534    -0.039     (0)  
@@ -38758,29 +38719,29 @@ O(0)          1.059e-12
 [18O](-2)     1.109e-01
    H2[18O]         1.108e-01   1.991e-03    -0.955    -2.701    -1.746     (0)  
    HCO2[18O]-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
-   HC[18O]O2-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    HCO[18O]O-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
+   HC[18O]O2-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-[18O](0)      2.109e-15
-   O[18O]          2.105e-15   2.109e-15   -14.677   -14.676     0.001     (0)  
-   [18O]2          2.100e-18   2.103e-18   -17.678   -17.677     0.001     (0)  
+   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+[18O](0)      6.079e-16
+   O[18O]          6.067e-16   6.077e-16   -15.217   -15.216     0.001     (0)  
+   [18O]2          6.052e-19   6.062e-19   -18.218   -18.217     0.001     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
   [13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
-  [13C]H4(g)     -125.32   -128.18   -2.86  [13C]H4
+  [13C]H4(g)     -124.23   -127.09   -2.86  [13C]H4
   [13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
   [13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
   [14C][18O]2(g)  -19.67    -21.18   -1.50  [14C][18O]2
-  [14C]H4(g)     -136.13   -138.99   -2.86  [14C]H4
+  [14C]H4(g)     -135.05   -137.91   -2.86  [14C]H4
   [14C]O2(g)      -14.31    -15.78   -1.47  [14C]O2
   [14C]O[18O](g)  -16.69    -18.48   -1.79  [14C]O[18O]
-  [18O]2(g)       -15.39    -17.68   -2.29  [18O]2
+  [18O]2(g)       -15.93    -18.22   -2.29  [18O]2
   C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
   Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
   Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
@@ -38794,14 +38755,14 @@ O(0)          1.059e-12
   CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
   CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
   Calcite          -0.01     -8.49   -8.48  CaCO3
-  CH4(g)         -123.36   -126.22   -2.86  CH4
+  CH4(g)         -122.28   -125.14   -2.86  CH4
   CO2(g)           -1.53     -3.00   -1.47  CO2
   CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-  H2(g)           -36.90    -40.05   -3.15  H2
+  H2(g)           -36.63    -39.78   -3.15  H2
   H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
   H2O(g)           -1.51     -0.00    1.51  H2O
-  O2(g)            -9.38    -12.28   -2.89  O2
-  O[18O](g)       -12.08    -14.98   -2.89  O[18O]
+  O2(g)            -9.92    -12.82   -2.89  O2
+  O[18O](g)       -12.62    -15.52   -2.89  O[18O]
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -38891,12 +38852,12 @@ Calcite                                     1.86e-02
 
 Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
 Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
-Alpha 18O O2(aq)/H2O(l)                           1    -2.275e-09             0
+Alpha 18O O2(aq)/H2O(l)                           1   -2.2343e-09             0
 Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1    -4.774e-12             0
+Alpha 18O HCO3-/H2O(l)                            1   -4.3299e-12             0
 Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
 Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1   -1.5976e-09             0
+Alpha 18O CO3-2/H2O(l)                            1   -1.6414e-09             0
 Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
 Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
 Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
@@ -38916,14 +38877,14 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.989      Charge balance
-                                       pe  =  11.461      Adjusted to redox equilibrium
+                                       pe  =  11.324      Adjusted to redox equilibrium
                         Activity of water  =   0.998
                  Ionic strength (mol/kgw)  =   7.138e-03
                        Mass of water (kg)  =   9.971e-01
                  Total alkalinity (eq/kg)  =   4.902e-03
                        Total CO2 (mol/kg)  =   5.840e-03
-                         Temperature (�C)  =  25.00
-                  Electrical balance (eq)  =   3.535e-13
+                         Temperature (°C)  =  25.00
+                  Electrical balance (eq)  =   1.824e-13
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
                                Iterations  =   2
                                   Total H  = 1.110126e+02
@@ -38932,19 +38893,19 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm�/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
    H3O+            1.111e-07   1.027e-07    -6.954    -6.989    -0.034      0.00
    OH-             1.063e-07   9.713e-08    -6.973    -7.013    -0.039     (0)  
    H2O             5.556e+01   9.980e-01     1.745    -0.001     0.000     18.07
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -126.203  -126.202     0.001     (0)  
+   CH4             0.000e+00   0.000e+00  -125.102  -125.101     0.001     (0)  
 C(4)          5.840e-03
    HCO3-           4.704e-03   4.303e-03    -2.328    -2.366    -0.039     (0)  
    CO2             9.958e-04   9.975e-04    -3.002    -3.001     0.001     (0)  
    CaHCO3+         9.932e-05   9.111e-05    -4.003    -4.040    -0.037     (0)  
-   HCO[18O]O-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    HCO2[18O]-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
+   HCO[18O]O-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    HC[18O]O2-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    CaCO3           5.461e-06   5.470e-06    -5.263    -5.262     0.001     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
@@ -38953,9 +38914,9 @@ C(4)          5.840e-03
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaCO2[18O]      3.269e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-   HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HCO[18O]2-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HC[18O]2O-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
+   HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    CO2[18O]-2      1.677e-08   1.175e-08    -7.776    -7.930    -0.155     (0)  
 Ca            2.451e-03
    Ca+2            2.345e-03   1.659e-03    -2.630    -2.780    -0.150     (0)  
@@ -38963,23 +38924,23 @@ Ca            2.451e-03
    CaCO3           5.461e-06   5.470e-06    -5.263    -5.262     0.001     (0)  
    CaH[13C]O3+     1.107e-06   1.016e-06    -5.956    -5.993    -0.037     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    Ca[13C]O3       6.079e-08   6.089e-08    -7.216    -7.215     0.001     (0)  
    CaCO2[18O]      3.269e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-H(0)          0.000e+00
-   H2              0.000e+00   0.000e+00   -40.049   -40.048     0.001     (0)  
-O(0)          1.040e-12
-   O2              5.177e-13   5.185e-13   -12.286   -12.285     0.001     (0)  
-   O[18O]          2.066e-15   2.069e-15   -14.685   -14.684     0.001     (0)  
+H(0)          3.367e-40
+   H2              1.683e-40   1.686e-40   -39.774   -39.773     0.001     (0)  
+O(0)          2.927e-13
+   O2              1.458e-13   1.460e-13   -12.836   -12.836     0.001     (0)  
+   O[18O]          5.817e-16   5.826e-16   -15.235   -15.235     0.001     (0)  
 [13C](-4)     0.000e+00
-   [13C]H4         0.000e+00   0.000e+00  -128.159  -128.159     0.001     (0)  
+   [13C]H4         0.000e+00   0.000e+00  -127.059  -127.058     0.001     (0)  
 [13C](4)      6.501e-05
    H[13C]O3-       5.244e-05   4.797e-05    -4.280    -4.319    -0.039     (0)  
    [13C]O2         1.101e-05   1.102e-05    -4.958    -4.958     0.001     (0)  
    CaH[13C]O3+     1.107e-06   1.016e-06    -5.956    -5.993    -0.037     (0)  
-   H[13C]O[18O]O-   1.046e-07   9.571e-08    -6.980    -7.019    -0.039     (0)  
    H[13C]O2[18O]-   1.046e-07   9.571e-08    -6.980    -7.019    -0.039     (0)  
+   H[13C]O[18O]O-   1.046e-07   9.571e-08    -6.980    -7.019    -0.039     (0)  
    H[13C][18O]O2-   1.046e-07   9.571e-08    -6.980    -7.019    -0.039     (0)  
    Ca[13C]O3       6.079e-08   6.089e-08    -7.216    -7.215     0.001     (0)  
    [13C]O[18O]     4.576e-08   4.584e-08    -7.339    -7.339     0.001     (0)  
@@ -38988,56 +38949,56 @@ O(0)          1.040e-12
    CaH[13C]O[18O]O+   2.209e-09   2.027e-09    -8.656    -8.693    -0.037     (0)  
    CaH[13C][18O]O2+   2.209e-09   2.027e-09    -8.656    -8.693    -0.037     (0)  
    Ca[13C]O2[18O]   3.638e-10   3.644e-10    -9.439    -9.438     0.001     (0)  
-   H[13C][18O]O[18O]-   2.087e-10   1.910e-10    -9.680    -9.719    -0.039     (0)  
-   H[13C][18O]2O-   2.087e-10   1.910e-10    -9.680    -9.719    -0.039     (0)  
    H[13C]O[18O]2-   2.087e-10   1.910e-10    -9.680    -9.719    -0.039     (0)  
+   H[13C][18O]2O-   2.087e-10   1.910e-10    -9.680    -9.719    -0.039     (0)  
+   H[13C][18O]O[18O]-   2.087e-10   1.910e-10    -9.680    -9.719    -0.039     (0)  
    [13C]O2[18O]-2   1.866e-10   1.308e-10    -9.729    -9.884    -0.155     (0)  
 [14C](-4)     0.000e+00
-   [14C]H4         0.000e+00   0.000e+00  -138.987  -138.987     0.001     (0)  
+   [14C]H4         0.000e+00   0.000e+00  -137.887  -137.886     0.001     (0)  
 [14C](4)      9.731e-16
    H[14C]O3-       7.861e-16   7.192e-16   -15.105   -15.143    -0.039     (0)  
    [14C]O2         1.636e-16   1.638e-16   -15.786   -15.786     0.001     (0)  
    CaH[14C]O3+     1.660e-17   1.523e-17   -16.780   -16.817    -0.037     (0)  
-   H[14C][18O]O2-   1.568e-18   1.435e-18   -17.805   -17.843    -0.039     (0)  
-   H[14C]O[18O]O-   1.568e-18   1.435e-18   -17.805   -17.843    -0.039     (0)  
    H[14C]O2[18O]-   1.568e-18   1.435e-18   -17.805   -17.843    -0.039     (0)  
+   H[14C]O[18O]O-   1.568e-18   1.435e-18   -17.805   -17.843    -0.039     (0)  
+   H[14C][18O]O2-   1.568e-18   1.435e-18   -17.805   -17.843    -0.039     (0)  
    Ca[14C]O3       9.100e-19   9.115e-19   -18.041   -18.040     0.001     (0)  
    [14C]O[18O]     6.802e-19   6.813e-19   -18.167   -18.167     0.001     (0)  
    [14C]O3-2       4.668e-19   3.270e-19   -18.331   -18.485    -0.155     (0)  
    CaH[14C]O2[18O]+   3.312e-20   3.038e-20   -19.480   -19.517    -0.037     (0)  
-   CaH[14C][18O]O2+   3.312e-20   3.038e-20   -19.480   -19.517    -0.037     (0)  
    CaH[14C]O[18O]O+   3.312e-20   3.038e-20   -19.480   -19.517    -0.037     (0)  
+   CaH[14C][18O]O2+   3.312e-20   3.038e-20   -19.480   -19.517    -0.037     (0)  
    Ca[14C]O2[18O]   5.447e-21   5.456e-21   -20.264   -20.263     0.001     (0)  
+   H[14C]O[18O]2-   3.129e-21   2.863e-21   -20.505   -20.543    -0.039     (0)  
    H[14C][18O]2O-   3.129e-21   2.863e-21   -20.505   -20.543    -0.039     (0)  
    H[14C][18O]O[18O]-   3.129e-21   2.863e-21   -20.505   -20.543    -0.039     (0)  
-   H[14C]O[18O]2-   3.129e-21   2.863e-21   -20.505   -20.543    -0.039     (0)  
    [14C]O2[18O]-2   2.794e-21   1.957e-21   -20.554   -20.708    -0.155     (0)  
 [18O](-2)     1.109e-01
    H2[18O]         1.108e-01   1.991e-03    -0.955    -2.701    -1.746     (0)  
    HCO2[18O]-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
-   HC[18O]O2-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    HCO[18O]O-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
+   HC[18O]O2-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-[18O](0)      2.070e-15
-   O[18O]          2.066e-15   2.069e-15   -14.685   -14.684     0.001     (0)  
-   [18O]2          2.061e-18   2.064e-18   -17.686   -17.685     0.001     (0)  
+[18O](0)      5.829e-16
+   O[18O]          5.817e-16   5.826e-16   -15.235   -15.235     0.001     (0)  
+   [18O]2          5.803e-19   5.812e-19   -18.236   -18.236     0.001     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
   [13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
-  [13C]H4(g)     -125.30   -128.16   -2.86  [13C]H4
+  [13C]H4(g)     -124.20   -127.06   -2.86  [13C]H4
   [13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
   [13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
   [14C][18O]2(g)  -19.68    -21.19   -1.50  [14C][18O]2
-  [14C]H4(g)     -136.13   -138.99   -2.86  [14C]H4
+  [14C]H4(g)     -135.03   -137.89   -2.86  [14C]H4
   [14C]O2(g)      -14.32    -15.79   -1.47  [14C]O2
   [14C]O[18O](g)  -16.70    -18.49   -1.79  [14C]O[18O]
-  [18O]2(g)       -15.39    -17.69   -2.29  [18O]2
+  [18O]2(g)       -15.95    -18.24   -2.29  [18O]2
   C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
   Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
   Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
@@ -39051,14 +39012,14 @@ O(0)          1.040e-12
   CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
   CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
   Calcite          -0.01     -8.49   -8.48  CaCO3
-  CH4(g)         -123.34   -126.20   -2.86  CH4
+  CH4(g)         -122.24   -125.10   -2.86  CH4
   CO2(g)           -1.53     -3.00   -1.47  CO2
   CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-  H2(g)           -36.90    -40.05   -3.15  H2
+  H2(g)           -36.62    -39.77   -3.15  H2
   H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
   H2O(g)           -1.51     -0.00    1.51  H2O
-  O2(g)            -9.39    -12.29   -2.89  O2
-  O[18O](g)       -12.09    -14.99   -2.89  O[18O]
+  O2(g)            -9.94    -12.84   -2.89  O2
+  O[18O](g)       -12.64    -15.54   -2.89  O[18O]
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -39148,12 +39109,12 @@ Calcite                                     1.91e-02
 
 Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
 Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
-Alpha 18O O2(aq)/H2O(l)                           1   -2.2478e-09             0
+Alpha 18O O2(aq)/H2O(l)                           1   -2.2714e-09             0
 Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1   -2.5535e-12             0
+Alpha 18O HCO3-/H2O(l)                            1   -5.6621e-12             0
 Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
 Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1    -1.705e-09             0
+Alpha 18O CO3-2/H2O(l)                            1   -1.6787e-09             0
 Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
 Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
 Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
@@ -39173,14 +39134,14 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.989      Charge balance
-                                       pe  =  11.462      Adjusted to redox equilibrium
+                                       pe  =  11.330      Adjusted to redox equilibrium
                         Activity of water  =   0.998
                  Ionic strength (mol/kgw)  =   7.138e-03
                        Mass of water (kg)  =   9.971e-01
                  Total alkalinity (eq/kg)  =   4.902e-03
                        Total CO2 (mol/kg)  =   5.840e-03
-                         Temperature (�C)  =  25.00
-                  Electrical balance (eq)  =   3.535e-13
+                         Temperature (°C)  =  25.00
+                  Electrical balance (eq)  =   1.824e-13
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
                                Iterations  =   2
                                   Total H  = 1.110126e+02
@@ -39189,30 +39150,30 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm�/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
    H3O+            1.111e-07   1.027e-07    -6.954    -6.989    -0.034      0.00
    OH-             1.063e-07   9.713e-08    -6.973    -7.013    -0.039     (0)  
    H2O             5.556e+01   9.980e-01     1.745    -0.001     0.000     18.07
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -126.211  -126.210     0.001     (0)  
+   CH4             0.000e+00   0.000e+00  -125.152  -125.151     0.001     (0)  
 C(4)          5.840e-03
    HCO3-           4.704e-03   4.303e-03    -2.328    -2.366    -0.039     (0)  
    CO2             9.958e-04   9.975e-04    -3.002    -3.001     0.001     (0)  
    CaHCO3+         9.932e-05   9.111e-05    -4.003    -4.040    -0.037     (0)  
    HCO2[18O]-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
-   HC[18O]O2-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    HCO[18O]O-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
+   HC[18O]O2-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    CaCO3           5.461e-06   5.470e-06    -5.263    -5.262     0.001     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CO3-2           2.801e-06   1.962e-06    -5.553    -5.707    -0.155     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaCO2[18O]      3.269e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-   HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HCO[18O]2-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HC[18O]2O-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
+   HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    CO2[18O]-2      1.677e-08   1.175e-08    -7.776    -7.930    -0.155     (0)  
 Ca            2.451e-03
    Ca+2            2.345e-03   1.659e-03    -2.630    -2.780    -0.150     (0)  
@@ -39220,81 +39181,81 @@ Ca            2.451e-03
    CaCO3           5.461e-06   5.470e-06    -5.263    -5.262     0.001     (0)  
    CaH[13C]O3+     1.107e-06   1.016e-06    -5.956    -5.993    -0.037     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    Ca[13C]O3       6.079e-08   6.089e-08    -7.216    -7.215     0.001     (0)  
    CaCO2[18O]      3.269e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-H(0)          0.000e+00
-   H2              0.000e+00   0.000e+00   -40.051   -40.050     0.001     (0)  
-O(0)          1.050e-12
-   O2              5.227e-13   5.235e-13   -12.282   -12.281     0.001     (0)  
-   O[18O]          2.086e-15   2.089e-15   -14.681   -14.680     0.001     (0)  
+H(0)          3.273e-40
+   H2              1.636e-40   1.639e-40   -39.786   -39.785     0.001     (0)  
+O(0)          3.098e-13
+   O2              1.543e-13   1.546e-13   -12.812   -12.811     0.001     (0)  
+   O[18O]          6.158e-16   6.168e-16   -15.211   -15.210     0.001     (0)  
 [13C](-4)     0.000e+00
-   [13C]H4         0.000e+00   0.000e+00  -128.168  -128.167     0.001     (0)  
+   [13C]H4         0.000e+00   0.000e+00  -127.108  -127.107     0.001     (0)  
 [13C](4)      6.501e-05
    H[13C]O3-       5.244e-05   4.797e-05    -4.280    -4.319    -0.039     (0)  
    [13C]O2         1.101e-05   1.102e-05    -4.958    -4.958     0.001     (0)  
    CaH[13C]O3+     1.107e-06   1.016e-06    -5.956    -5.993    -0.037     (0)  
    H[13C]O2[18O]-   1.046e-07   9.572e-08    -6.980    -7.019    -0.039     (0)  
-   H[13C][18O]O2-   1.046e-07   9.572e-08    -6.980    -7.019    -0.039     (0)  
    H[13C]O[18O]O-   1.046e-07   9.572e-08    -6.980    -7.019    -0.039     (0)  
+   H[13C][18O]O2-   1.046e-07   9.572e-08    -6.980    -7.019    -0.039     (0)  
    Ca[13C]O3       6.079e-08   6.089e-08    -7.216    -7.215     0.001     (0)  
    [13C]O[18O]     4.577e-08   4.584e-08    -7.339    -7.339     0.001     (0)  
    [13C]O3-2       3.118e-08   2.185e-08    -7.506    -7.661    -0.155     (0)  
+   CaH[13C]O2[18O]+   2.209e-09   2.027e-09    -8.656    -8.693    -0.037     (0)  
    CaH[13C]O[18O]O+   2.209e-09   2.027e-09    -8.656    -8.693    -0.037     (0)  
    CaH[13C][18O]O2+   2.209e-09   2.027e-09    -8.656    -8.693    -0.037     (0)  
-   CaH[13C]O2[18O]+   2.209e-09   2.027e-09    -8.656    -8.693    -0.037     (0)  
    Ca[13C]O2[18O]   3.639e-10   3.645e-10    -9.439    -9.438     0.001     (0)  
-   H[13C][18O]O[18O]-   2.087e-10   1.910e-10    -9.680    -9.719    -0.039     (0)  
-   H[13C][18O]2O-   2.087e-10   1.910e-10    -9.680    -9.719    -0.039     (0)  
    H[13C]O[18O]2-   2.087e-10   1.910e-10    -9.680    -9.719    -0.039     (0)  
+   H[13C][18O]2O-   2.087e-10   1.910e-10    -9.680    -9.719    -0.039     (0)  
+   H[13C][18O]O[18O]-   2.087e-10   1.910e-10    -9.680    -9.719    -0.039     (0)  
    [13C]O2[18O]-2   1.867e-10   1.308e-10    -9.729    -9.884    -0.155     (0)  
 [14C](-4)     0.000e+00
-   [14C]H4         0.000e+00   0.000e+00  -139.004  -139.004     0.001     (0)  
+   [14C]H4         0.000e+00   0.000e+00  -137.945  -137.944     0.001     (0)  
 [14C](4)      9.536e-16
    H[14C]O3-       7.703e-16   7.047e-16   -15.113   -15.152    -0.039     (0)  
    [14C]O2         1.603e-16   1.605e-16   -15.795   -15.794     0.001     (0)  
    CaH[14C]O3+     1.627e-17   1.492e-17   -16.789   -16.826    -0.037     (0)  
-   H[14C][18O]O2-   1.537e-18   1.406e-18   -17.813   -17.852    -0.039     (0)  
-   H[14C]O[18O]O-   1.537e-18   1.406e-18   -17.813   -17.852    -0.039     (0)  
    H[14C]O2[18O]-   1.537e-18   1.406e-18   -17.813   -17.852    -0.039     (0)  
+   H[14C]O[18O]O-   1.537e-18   1.406e-18   -17.813   -17.852    -0.039     (0)  
+   H[14C][18O]O2-   1.537e-18   1.406e-18   -17.813   -17.852    -0.039     (0)  
    Ca[14C]O3       8.917e-19   8.932e-19   -18.050   -18.049     0.001     (0)  
    [14C]O[18O]     6.665e-19   6.676e-19   -18.176   -18.175     0.001     (0)  
    [14C]O3-2       4.574e-19   3.205e-19   -18.340   -18.494    -0.155     (0)  
    CaH[14C]O2[18O]+   3.245e-20   2.977e-20   -19.489   -19.526    -0.037     (0)  
-   CaH[14C][18O]O2+   3.245e-20   2.977e-20   -19.489   -19.526    -0.037     (0)  
    CaH[14C]O[18O]O+   3.245e-20   2.977e-20   -19.489   -19.526    -0.037     (0)  
+   CaH[14C][18O]O2+   3.245e-20   2.977e-20   -19.489   -19.526    -0.037     (0)  
    Ca[14C]O2[18O]   5.338e-21   5.346e-21   -20.273   -20.272     0.001     (0)  
-   H[14C][18O]O[18O]-   3.066e-21   2.805e-21   -20.513   -20.552    -0.039     (0)  
    H[14C]O[18O]2-   3.066e-21   2.805e-21   -20.513   -20.552    -0.039     (0)  
    H[14C][18O]2O-   3.066e-21   2.805e-21   -20.513   -20.552    -0.039     (0)  
+   H[14C][18O]O[18O]-   3.066e-21   2.805e-21   -20.513   -20.552    -0.039     (0)  
    [14C]O2[18O]-2   2.738e-21   1.918e-21   -20.563   -20.717    -0.155     (0)  
 [18O](-2)     1.109e-01
    H2[18O]         1.108e-01   1.991e-03    -0.955    -2.701    -1.746     (0)  
    HCO2[18O]-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
-   HC[18O]O2-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    HCO[18O]O-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
+   HC[18O]O2-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-[18O](0)      2.090e-15
-   O[18O]          2.086e-15   2.089e-15   -14.681   -14.680     0.001     (0)  
-   [18O]2          2.081e-18   2.084e-18   -17.682   -17.681     0.001     (0)  
+   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+[18O](0)      6.170e-16
+   O[18O]          6.158e-16   6.168e-16   -15.211   -15.210     0.001     (0)  
+   [18O]2          6.143e-19   6.153e-19   -18.212   -18.211     0.001     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
   [13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
-  [13C]H4(g)     -125.31   -128.17   -2.86  [13C]H4
+  [13C]H4(g)     -124.25   -127.11   -2.86  [13C]H4
   [13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
   [13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
   [14C][18O]2(g)  -19.69    -21.19   -1.50  [14C][18O]2
-  [14C]H4(g)     -136.14   -139.00   -2.86  [14C]H4
+  [14C]H4(g)     -135.08   -137.94   -2.86  [14C]H4
   [14C]O2(g)      -14.33    -15.79   -1.47  [14C]O2
   [14C]O[18O](g)  -16.71    -18.49   -1.79  [14C]O[18O]
-  [18O]2(g)       -15.39    -17.68   -2.29  [18O]2
+  [18O]2(g)       -15.92    -18.21   -2.29  [18O]2
   C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
   Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
   Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
@@ -39308,14 +39269,14 @@ O(0)          1.050e-12
   CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
   CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
   Calcite          -0.01     -8.49   -8.48  CaCO3
-  CH4(g)         -123.35   -126.21   -2.86  CH4
+  CH4(g)         -122.29   -125.15   -2.86  CH4
   CO2(g)           -1.53     -3.00   -1.47  CO2
   CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-  H2(g)           -36.90    -40.05   -3.15  H2
+  H2(g)           -36.64    -39.79   -3.15  H2
   H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
   H2O(g)           -1.51     -0.00    1.51  H2O
-  O2(g)            -9.39    -12.28   -2.89  O2
-  O[18O](g)       -12.09    -14.98   -2.89  O[18O]
+  O2(g)            -9.92    -12.81   -2.89  O2
+  O[18O](g)       -12.62    -15.51   -2.89  O[18O]
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -39405,12 +39366,12 @@ Calcite                                     1.96e-02
 
 Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
 Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
-Alpha 18O O2(aq)/H2O(l)                           1   -2.2619e-09             0
+Alpha 18O O2(aq)/H2O(l)                           1   -2.2845e-09             0
 Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1    4.4409e-13             0
+Alpha 18O HCO3-/H2O(l)                            1   -1.3323e-12             0
 Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
 Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1   -1.7805e-09             0
+Alpha 18O CO3-2/H2O(l)                            1   -1.7544e-09             0
 Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
 Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
 Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
@@ -39430,14 +39391,14 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.989      Charge balance
-                                       pe  =  11.463      Adjusted to redox equilibrium
+                                       pe  =  11.328      Adjusted to redox equilibrium
                         Activity of water  =   0.998
                  Ionic strength (mol/kgw)  =   7.138e-03
                        Mass of water (kg)  =   9.971e-01
                  Total alkalinity (eq/kg)  =   4.902e-03
                        Total CO2 (mol/kg)  =   5.840e-03
-                         Temperature (�C)  =  25.00
-                  Electrical balance (eq)  =   3.534e-13
+                         Temperature (°C)  =  25.00
+                  Electrical balance (eq)  =   1.823e-13
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
                                Iterations  =   2
                                   Total H  = 1.110126e+02
@@ -39446,20 +39407,20 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm�/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
    H3O+            1.111e-07   1.027e-07    -6.954    -6.989    -0.034      0.00
    OH-             1.063e-07   9.713e-08    -6.973    -7.013    -0.039     (0)  
    H2O             5.556e+01   9.980e-01     1.745    -0.001     0.000     18.07
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -126.214  -126.213     0.001     (0)  
+   CH4             0.000e+00   0.000e+00  -125.140  -125.139     0.001     (0)  
 C(4)          5.840e-03
    HCO3-           4.704e-03   4.303e-03    -2.328    -2.366    -0.039     (0)  
    CO2             9.958e-04   9.975e-04    -3.002    -3.001     0.001     (0)  
    CaHCO3+         9.932e-05   9.111e-05    -4.003    -4.040    -0.037     (0)  
-   HC[18O]O2-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    HCO2[18O]-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
+   HCO[18O]O-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
+   HC[18O]O2-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    CaCO3           5.461e-06   5.470e-06    -5.263    -5.262     0.001     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CO3-2           2.801e-06   1.962e-06    -5.553    -5.707    -0.155     (0)  
@@ -39467,9 +39428,9 @@ C(4)          5.840e-03
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaCO2[18O]      3.269e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-   HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HCO[18O]2-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HC[18O]2O-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
+   HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    CO2[18O]-2      1.677e-08   1.175e-08    -7.776    -7.930    -0.155     (0)  
 Ca            2.451e-03
    Ca+2            2.345e-03   1.659e-03    -2.630    -2.780    -0.150     (0)  
@@ -39477,50 +39438,50 @@ Ca            2.451e-03
    CaCO3           5.461e-06   5.470e-06    -5.263    -5.262     0.001     (0)  
    CaH[13C]O3+     1.107e-06   1.016e-06    -5.956    -5.993    -0.037     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    Ca[13C]O3       6.079e-08   6.089e-08    -7.216    -7.215     0.001     (0)  
    CaCO2[18O]      3.269e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-H(0)          0.000e+00
-   H2              0.000e+00   0.000e+00   -40.052   -40.051     0.001     (0)  
-O(0)          1.053e-12
-   O2              5.242e-13   5.251e-13   -12.280   -12.280     0.001     (0)  
-   O[18O]          2.092e-15   2.095e-15   -14.679   -14.679     0.001     (0)  
+H(0)          3.295e-40
+   H2              1.647e-40   1.650e-40   -39.783   -39.782     0.001     (0)  
+O(0)          3.057e-13
+   O2              1.522e-13   1.525e-13   -12.818   -12.817     0.001     (0)  
+   O[18O]          6.074e-16   6.084e-16   -15.217   -15.216     0.001     (0)  
 [13C](-4)     0.000e+00
-   [13C]H4         0.000e+00   0.000e+00  -128.170  -128.170     0.001     (0)  
+   [13C]H4         0.000e+00   0.000e+00  -127.096  -127.095     0.001     (0)  
 [13C](4)      6.501e-05
    H[13C]O3-       5.244e-05   4.798e-05    -4.280    -4.319    -0.039     (0)  
    [13C]O2         1.101e-05   1.102e-05    -4.958    -4.958     0.001     (0)  
    CaH[13C]O3+     1.107e-06   1.016e-06    -5.956    -5.993    -0.037     (0)  
-   H[13C][18O]O2-   1.046e-07   9.572e-08    -6.980    -7.019    -0.039     (0)  
-   H[13C]O[18O]O-   1.046e-07   9.572e-08    -6.980    -7.019    -0.039     (0)  
    H[13C]O2[18O]-   1.046e-07   9.572e-08    -6.980    -7.019    -0.039     (0)  
+   H[13C]O[18O]O-   1.046e-07   9.572e-08    -6.980    -7.019    -0.039     (0)  
+   H[13C][18O]O2-   1.046e-07   9.572e-08    -6.980    -7.019    -0.039     (0)  
    Ca[13C]O3       6.079e-08   6.089e-08    -7.216    -7.215     0.001     (0)  
    [13C]O[18O]     4.577e-08   4.585e-08    -7.339    -7.339     0.001     (0)  
    [13C]O3-2       3.119e-08   2.185e-08    -7.506    -7.661    -0.155     (0)  
-   CaH[13C][18O]O2+   2.209e-09   2.027e-09    -8.656    -8.693    -0.037     (0)  
    CaH[13C]O2[18O]+   2.209e-09   2.027e-09    -8.656    -8.693    -0.037     (0)  
    CaH[13C]O[18O]O+   2.209e-09   2.027e-09    -8.656    -8.693    -0.037     (0)  
+   CaH[13C][18O]O2+   2.209e-09   2.027e-09    -8.656    -8.693    -0.037     (0)  
    Ca[13C]O2[18O]   3.639e-10   3.645e-10    -9.439    -9.438     0.001     (0)  
-   H[13C][18O]O[18O]-   2.088e-10   1.910e-10    -9.680    -9.719    -0.039     (0)  
-   H[13C][18O]2O-   2.088e-10   1.910e-10    -9.680    -9.719    -0.039     (0)  
    H[13C]O[18O]2-   2.088e-10   1.910e-10    -9.680    -9.719    -0.039     (0)  
+   H[13C][18O]2O-   2.088e-10   1.910e-10    -9.680    -9.719    -0.039     (0)  
+   H[13C][18O]O[18O]-   2.088e-10   1.910e-10    -9.680    -9.719    -0.039     (0)  
    [13C]O2[18O]-2   1.867e-10   1.308e-10    -9.729    -9.883    -0.155     (0)  
 [14C](-4)     0.000e+00
-   [14C]H4         0.000e+00   0.000e+00  -139.016  -139.015     0.001     (0)  
+   [14C]H4         0.000e+00   0.000e+00  -137.942  -137.941     0.001     (0)  
 [14C](4)      9.348e-16
    H[14C]O3-       7.551e-16   6.909e-16   -15.122   -15.161    -0.039     (0)  
    [14C]O2         1.571e-16   1.574e-16   -15.804   -15.803     0.001     (0)  
    CaH[14C]O3+     1.595e-17   1.463e-17   -16.797   -16.835    -0.037     (0)  
-   H[14C][18O]O2-   1.507e-18   1.378e-18   -17.822   -17.861    -0.039     (0)  
-   H[14C]O[18O]O-   1.507e-18   1.378e-18   -17.822   -17.861    -0.039     (0)  
    H[14C]O2[18O]-   1.507e-18   1.378e-18   -17.822   -17.861    -0.039     (0)  
+   H[14C]O[18O]O-   1.507e-18   1.378e-18   -17.822   -17.861    -0.039     (0)  
+   H[14C][18O]O2-   1.507e-18   1.378e-18   -17.822   -17.861    -0.039     (0)  
    Ca[14C]O3       8.742e-19   8.756e-19   -18.058   -18.058     0.001     (0)  
    [14C]O[18O]     6.534e-19   6.545e-19   -18.185   -18.184     0.001     (0)  
    [14C]O3-2       4.484e-19   3.142e-19   -18.348   -18.503    -0.155     (0)  
    CaH[14C]O2[18O]+   3.182e-20   2.919e-20   -19.497   -19.535    -0.037     (0)  
-   CaH[14C][18O]O2+   3.182e-20   2.919e-20   -19.497   -19.535    -0.037     (0)  
    CaH[14C]O[18O]O+   3.182e-20   2.919e-20   -19.497   -19.535    -0.037     (0)  
+   CaH[14C][18O]O2+   3.182e-20   2.919e-20   -19.497   -19.535    -0.037     (0)  
    Ca[14C]O2[18O]   5.232e-21   5.241e-21   -20.281   -20.281     0.001     (0)  
    H[14C]O[18O]2-   3.006e-21   2.750e-21   -20.522   -20.561    -0.039     (0)  
    H[14C][18O]2O-   3.006e-21   2.750e-21   -20.522   -20.561    -0.039     (0)  
@@ -39529,29 +39490,29 @@ O(0)          1.053e-12
 [18O](-2)     1.109e-01
    H2[18O]         1.108e-01   1.991e-03    -0.955    -2.701    -1.746     (0)  
    HCO2[18O]-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
-   HC[18O]O2-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    HCO[18O]O-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
+   HC[18O]O2-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-[18O](0)      2.096e-15
-   O[18O]          2.092e-15   2.095e-15   -14.679   -14.679     0.001     (0)  
-   [18O]2          2.087e-18   2.090e-18   -17.681   -17.680     0.001     (0)  
+[18O](0)      6.086e-16
+   O[18O]          6.074e-16   6.084e-16   -15.217   -15.216     0.001     (0)  
+   [18O]2          6.060e-19   6.070e-19   -18.218   -18.217     0.001     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
   [13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
-  [13C]H4(g)     -125.31   -128.17   -2.86  [13C]H4
+  [13C]H4(g)     -124.24   -127.10   -2.86  [13C]H4
   [13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
   [13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
   [14C][18O]2(g)  -19.70    -21.20   -1.50  [14C][18O]2
-  [14C]H4(g)     -136.15   -139.01   -2.86  [14C]H4
+  [14C]H4(g)     -135.08   -137.94   -2.86  [14C]H4
   [14C]O2(g)      -14.33    -15.80   -1.47  [14C]O2
   [14C]O[18O](g)  -16.72    -18.50   -1.79  [14C]O[18O]
-  [18O]2(g)       -15.39    -17.68   -2.29  [18O]2
+  [18O]2(g)       -15.93    -18.22   -2.29  [18O]2
   C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
   Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
   Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
@@ -39565,14 +39526,14 @@ O(0)          1.053e-12
   CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
   CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
   Calcite          -0.01     -8.49   -8.48  CaCO3
-  CH4(g)         -123.35   -126.21   -2.86  CH4
+  CH4(g)         -122.28   -125.14   -2.86  CH4
   CO2(g)           -1.53     -3.00   -1.47  CO2
   CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-  H2(g)           -36.90    -40.05   -3.15  H2
+  H2(g)           -36.63    -39.78   -3.15  H2
   H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
   H2O(g)           -1.51     -0.00    1.51  H2O
-  O2(g)            -9.39    -12.28   -2.89  O2
-  O[18O](g)       -12.09    -14.98   -2.89  O[18O]
+  O2(g)            -9.92    -12.82   -2.89  O2
+  O[18O](g)       -12.62    -15.52   -2.89  O[18O]
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -39636,7 +39597,7 @@ Calcite                                     2.01e-02
 
      R(18O)              	 1.99519e-03	          -4.99  permil    
      R(13C)              	 1.11334e-02	        -4.1896  permil    
-     R(14C)              	 1.56986e-13	          13.35  pmc       
+     R(14C)              	 1.56985e-13	          13.35  pmc       
      R(18O) H2O(l)       	 1.99519e-03	        -4.9915  permil    
      R(18O) OH-          	 1.92122e-03	        -41.879  permil    
      R(18O) H3O+         	 2.04133e-03	         18.016  permil    
@@ -39662,12 +39623,12 @@ Calcite                                     2.01e-02
 
 Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
 Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
-Alpha 18O O2(aq)/H2O(l)                           1    -2.285e-09             0
+Alpha 18O O2(aq)/H2O(l)                           1   -2.2752e-09             0
 Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1   -2.4425e-12             0
+Alpha 18O HCO3-/H2O(l)                            1   -1.1102e-12             0
 Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
 Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1   -1.7054e-09             0
+Alpha 18O CO3-2/H2O(l)                            1   -1.5427e-09             0
 Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
 Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
 Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
@@ -39687,14 +39648,14 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.989      Charge balance
-                                       pe  =  11.462      Adjusted to redox equilibrium
+                                       pe  =  11.329      Adjusted to redox equilibrium
                         Activity of water  =   0.998
                  Ionic strength (mol/kgw)  =   7.138e-03
                        Mass of water (kg)  =   9.971e-01
                  Total alkalinity (eq/kg)  =   4.902e-03
                        Total CO2 (mol/kg)  =   5.840e-03
-                         Temperature (�C)  =  25.00
-                  Electrical balance (eq)  =   3.534e-13
+                         Temperature (°C)  =  25.00
+                  Electrical balance (eq)  =   1.823e-13
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
                                Iterations  =   2
                                   Total H  = 1.110126e+02
@@ -39703,30 +39664,30 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm�/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
    H3O+            1.111e-07   1.027e-07    -6.954    -6.989    -0.034      0.00
    OH-             1.063e-07   9.713e-08    -6.973    -7.013    -0.039     (0)  
    H2O             5.556e+01   9.980e-01     1.745    -0.001     0.000     18.07
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -126.210  -126.209     0.001     (0)  
+   CH4             0.000e+00   0.000e+00  -125.146  -125.145     0.001     (0)  
 C(4)          5.840e-03
    HCO3-           4.704e-03   4.303e-03    -2.328    -2.366    -0.039     (0)  
    CO2             9.958e-04   9.975e-04    -3.002    -3.001     0.001     (0)  
    CaHCO3+         9.932e-05   9.111e-05    -4.003    -4.040    -0.037     (0)  
-   HCO[18O]O-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    HCO2[18O]-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
+   HCO[18O]O-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    HC[18O]O2-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    CaCO3           5.461e-06   5.470e-06    -5.263    -5.262     0.001     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CO3-2           2.801e-06   1.962e-06    -5.553    -5.707    -0.155     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaCO2[18O]      3.269e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-   HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HCO[18O]2-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HC[18O]2O-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
+   HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    CO2[18O]-2      1.677e-08   1.175e-08    -7.776    -7.930    -0.155     (0)  
 Ca            2.451e-03
    Ca+2            2.345e-03   1.659e-03    -2.630    -2.780    -0.150     (0)  
@@ -39734,23 +39695,23 @@ Ca            2.451e-03
    CaCO3           5.461e-06   5.470e-06    -5.263    -5.262     0.001     (0)  
    CaH[13C]O3+     1.107e-06   1.016e-06    -5.956    -5.993    -0.037     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    Ca[13C]O3       6.080e-08   6.090e-08    -7.216    -7.215     0.001     (0)  
    CaCO2[18O]      3.269e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-H(0)          0.000e+00
-   H2              0.000e+00   0.000e+00   -40.051   -40.050     0.001     (0)  
-O(0)          1.048e-12
-   O2              5.218e-13   5.226e-13   -12.283   -12.282     0.001     (0)  
-   O[18O]          2.082e-15   2.085e-15   -14.682   -14.681     0.001     (0)  
+H(0)          3.283e-40
+   H2              1.641e-40   1.644e-40   -39.785   -39.784     0.001     (0)  
+O(0)          3.079e-13
+   O2              1.533e-13   1.536e-13   -12.814   -12.814     0.001     (0)  
+   O[18O]          6.119e-16   6.129e-16   -15.213   -15.213     0.001     (0)  
 [13C](-4)     0.000e+00
-   [13C]H4         0.000e+00   0.000e+00  -128.166  -128.165     0.001     (0)  
+   [13C]H4         0.000e+00   0.000e+00  -127.103  -127.102     0.001     (0)  
 [13C](4)      6.502e-05
    H[13C]O3-       5.244e-05   4.798e-05    -4.280    -4.319    -0.039     (0)  
    [13C]O2         1.101e-05   1.103e-05    -4.958    -4.958     0.001     (0)  
    CaH[13C]O3+     1.107e-06   1.016e-06    -5.956    -5.993    -0.037     (0)  
-   H[13C]O[18O]O-   1.046e-07   9.573e-08    -6.980    -7.019    -0.039     (0)  
    H[13C]O2[18O]-   1.046e-07   9.573e-08    -6.980    -7.019    -0.039     (0)  
+   H[13C]O[18O]O-   1.046e-07   9.573e-08    -6.980    -7.019    -0.039     (0)  
    H[13C][18O]O2-   1.046e-07   9.573e-08    -6.980    -7.019    -0.039     (0)  
    Ca[13C]O3       6.080e-08   6.090e-08    -7.216    -7.215     0.001     (0)  
    [13C]O[18O]     4.577e-08   4.585e-08    -7.339    -7.339     0.001     (0)  
@@ -39759,56 +39720,56 @@ O(0)          1.048e-12
    CaH[13C]O[18O]O+   2.210e-09   2.027e-09    -8.656    -8.693    -0.037     (0)  
    CaH[13C][18O]O2+   2.210e-09   2.027e-09    -8.656    -8.693    -0.037     (0)  
    Ca[13C]O2[18O]   3.639e-10   3.645e-10    -9.439    -9.438     0.001     (0)  
-   H[13C][18O]O[18O]-   2.088e-10   1.910e-10    -9.680    -9.719    -0.039     (0)  
-   H[13C][18O]2O-   2.088e-10   1.910e-10    -9.680    -9.719    -0.039     (0)  
    H[13C]O[18O]2-   2.088e-10   1.910e-10    -9.680    -9.719    -0.039     (0)  
+   H[13C][18O]2O-   2.088e-10   1.910e-10    -9.680    -9.719    -0.039     (0)  
+   H[13C][18O]O[18O]-   2.088e-10   1.910e-10    -9.680    -9.719    -0.039     (0)  
    [13C]O2[18O]-2   1.867e-10   1.308e-10    -9.729    -9.883    -0.155     (0)  
 [14C](-4)     0.000e+00
-   [14C]H4         0.000e+00   0.000e+00  -139.020  -139.019     0.001     (0)  
+   [14C]H4         0.000e+00   0.000e+00  -137.956  -137.956     0.001     (0)  
 [14C](4)      9.168e-16
    H[14C]O3-       7.406e-16   6.775e-16   -15.130   -15.169    -0.039     (0)  
    [14C]O2         1.541e-16   1.544e-16   -15.812   -15.811     0.001     (0)  
    CaH[14C]O3+     1.564e-17   1.435e-17   -16.806   -16.843    -0.037     (0)  
-   H[14C][18O]O2-   1.478e-18   1.352e-18   -17.830   -17.869    -0.039     (0)  
-   H[14C]O[18O]O-   1.478e-18   1.352e-18   -17.830   -17.869    -0.039     (0)  
    H[14C]O2[18O]-   1.478e-18   1.352e-18   -17.830   -17.869    -0.039     (0)  
+   H[14C]O[18O]O-   1.478e-18   1.352e-18   -17.830   -17.869    -0.039     (0)  
+   H[14C][18O]O2-   1.478e-18   1.352e-18   -17.830   -17.869    -0.039     (0)  
    Ca[14C]O3       8.573e-19   8.587e-19   -18.067   -18.066     0.001     (0)  
    [14C]O[18O]     6.408e-19   6.418e-19   -18.193   -18.193     0.001     (0)  
    [14C]O3-2       4.398e-19   3.081e-19   -18.357   -18.511    -0.155     (0)  
    CaH[14C]O2[18O]+   3.120e-20   2.862e-20   -19.506   -19.543    -0.037     (0)  
-   CaH[14C][18O]O2+   3.120e-20   2.862e-20   -19.506   -19.543    -0.037     (0)  
    CaH[14C]O[18O]O+   3.120e-20   2.862e-20   -19.506   -19.543    -0.037     (0)  
+   CaH[14C][18O]O2+   3.120e-20   2.862e-20   -19.506   -19.543    -0.037     (0)  
    Ca[14C]O2[18O]   5.131e-21   5.140e-21   -20.290   -20.289     0.001     (0)  
+   H[14C]O[18O]2-   2.948e-21   2.697e-21   -20.530   -20.569    -0.039     (0)  
    H[14C][18O]2O-   2.948e-21   2.697e-21   -20.530   -20.569    -0.039     (0)  
    H[14C][18O]O[18O]-   2.948e-21   2.697e-21   -20.530   -20.569    -0.039     (0)  
-   H[14C]O[18O]2-   2.948e-21   2.697e-21   -20.530   -20.569    -0.039     (0)  
    [14C]O2[18O]-2   2.632e-21   1.844e-21   -20.580   -20.734    -0.155     (0)  
 [18O](-2)     1.109e-01
    H2[18O]         1.108e-01   1.991e-03    -0.955    -2.701    -1.746     (0)  
    HCO2[18O]-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
-   HC[18O]O2-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    HCO[18O]O-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
+   HC[18O]O2-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-[18O](0)      2.086e-15
-   O[18O]          2.082e-15   2.085e-15   -14.682   -14.681     0.001     (0)  
-   [18O]2          2.077e-18   2.080e-18   -17.683   -17.682     0.001     (0)  
+   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+[18O](0)      6.131e-16
+   O[18O]          6.119e-16   6.129e-16   -15.213   -15.213     0.001     (0)  
+   [18O]2          6.104e-19   6.114e-19   -18.214   -18.214     0.001     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
   [13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
-  [13C]H4(g)     -125.31   -128.17   -2.86  [13C]H4
+  [13C]H4(g)     -124.24   -127.10   -2.86  [13C]H4
   [13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
   [13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
   [14C][18O]2(g)  -19.71    -21.21   -1.50  [14C][18O]2
-  [14C]H4(g)     -136.16   -139.02   -2.86  [14C]H4
+  [14C]H4(g)     -135.10   -137.96   -2.86  [14C]H4
   [14C]O2(g)      -14.34    -15.81   -1.47  [14C]O2
   [14C]O[18O](g)  -16.72    -18.51   -1.79  [14C]O[18O]
-  [18O]2(g)       -15.39    -17.68   -2.29  [18O]2
+  [18O]2(g)       -15.92    -18.21   -2.29  [18O]2
   C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
   Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
   Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
@@ -39822,14 +39783,14 @@ O(0)          1.048e-12
   CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
   CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
   Calcite          -0.01     -8.49   -8.48  CaCO3
-  CH4(g)         -123.35   -126.21   -2.86  CH4
+  CH4(g)         -122.29   -125.15   -2.86  CH4
   CO2(g)           -1.53     -3.00   -1.47  CO2
   CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-  H2(g)           -36.90    -40.05   -3.15  H2
+  H2(g)           -36.63    -39.78   -3.15  H2
   H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
   H2O(g)           -1.51     -0.00    1.51  H2O
-  O2(g)            -9.39    -12.28   -2.89  O2
-  O[18O](g)       -12.09    -14.98   -2.89  O[18O]
+  O2(g)            -9.92    -12.81   -2.89  O2
+  O[18O](g)       -12.62    -15.51   -2.89  O[18O]
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -39919,12 +39880,12 @@ Calcite                                     2.06e-02
 
 Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
 Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
-Alpha 18O O2(aq)/H2O(l)                           1   -2.2201e-09             0
+Alpha 18O O2(aq)/H2O(l)                           1    -2.241e-09             0
 Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1   -2.2204e-12             0
+Alpha 18O HCO3-/H2O(l)                            1   -2.9976e-12             0
 Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
 Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1   -1.7145e-09             0
+Alpha 18O CO3-2/H2O(l)                            1   -1.6863e-09             0
 Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
 Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
 Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
@@ -39944,14 +39905,14 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.989      Charge balance
-                                       pe  =  11.462      Adjusted to redox equilibrium
+                                       pe  =  11.327      Adjusted to redox equilibrium
                         Activity of water  =   0.998
                  Ionic strength (mol/kgw)  =   7.138e-03
                        Mass of water (kg)  =   9.971e-01
                  Total alkalinity (eq/kg)  =   4.902e-03
                        Total CO2 (mol/kg)  =   5.840e-03
-                         Temperature (�C)  =  25.00
-                  Electrical balance (eq)  =   3.534e-13
+                         Temperature (°C)  =  25.00
+                  Electrical balance (eq)  =   1.823e-13
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
                                Iterations  =   2
                                   Total H  = 1.110126e+02
@@ -39960,20 +39921,20 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm�/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
    H3O+            1.111e-07   1.027e-07    -6.954    -6.989    -0.034      0.00
    OH-             1.063e-07   9.713e-08    -6.973    -7.013    -0.039     (0)  
    H2O             5.556e+01   9.980e-01     1.745    -0.001     0.000     18.07
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -126.205  -126.205     0.001     (0)  
+   CH4             0.000e+00   0.000e+00  -125.131  -125.131     0.001     (0)  
 C(4)          5.840e-03
    HCO3-           4.704e-03   4.303e-03    -2.328    -2.366    -0.039     (0)  
    CO2             9.958e-04   9.975e-04    -3.002    -3.001     0.001     (0)  
    CaHCO3+         9.932e-05   9.111e-05    -4.003    -4.040    -0.037     (0)  
    HCO2[18O]-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
-   HC[18O]O2-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    HCO[18O]O-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
+   HC[18O]O2-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    CaCO3           5.461e-06   5.470e-06    -5.263    -5.262     0.001     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CO3-2           2.801e-06   1.962e-06    -5.553    -5.707    -0.155     (0)  
@@ -39981,9 +39942,9 @@ C(4)          5.840e-03
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaCO2[18O]      3.269e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-   HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HCO[18O]2-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HC[18O]2O-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
+   HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    CO2[18O]-2      1.677e-08   1.175e-08    -7.776    -7.930    -0.155     (0)  
 Ca            2.451e-03
    Ca+2            2.345e-03   1.659e-03    -2.630    -2.780    -0.150     (0)  
@@ -39991,81 +39952,81 @@ Ca            2.451e-03
    CaCO3           5.461e-06   5.470e-06    -5.263    -5.262     0.001     (0)  
    CaH[13C]O3+     1.108e-06   1.016e-06    -5.956    -5.993    -0.037     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    Ca[13C]O3       6.080e-08   6.090e-08    -7.216    -7.215     0.001     (0)  
    CaCO2[18O]      3.269e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-H(0)          0.000e+00
-   H2              0.000e+00   0.000e+00   -40.050   -40.049     0.001     (0)  
-O(0)          1.043e-12
-   O2              5.192e-13   5.201e-13   -12.285   -12.284     0.001     (0)  
-   O[18O]          2.072e-15   2.075e-15   -14.684   -14.683     0.001     (0)  
+H(0)          3.311e-40
+   H2              1.655e-40   1.658e-40   -39.781   -39.780     0.001     (0)  
+O(0)          3.027e-13
+   O2              1.507e-13   1.510e-13   -12.822   -12.821     0.001     (0)  
+   O[18O]          6.015e-16   6.025e-16   -15.221   -15.220     0.001     (0)  
 [13C](-4)     0.000e+00
-   [13C]H4         0.000e+00   0.000e+00  -128.162  -128.161     0.001     (0)  
+   [13C]H4         0.000e+00   0.000e+00  -127.088  -127.087     0.001     (0)  
 [13C](4)      6.502e-05
    H[13C]O3-       5.245e-05   4.798e-05    -4.280    -4.319    -0.039     (0)  
    [13C]O2         1.101e-05   1.103e-05    -4.958    -4.958     0.001     (0)  
    CaH[13C]O3+     1.108e-06   1.016e-06    -5.956    -5.993    -0.037     (0)  
    H[13C]O2[18O]-   1.046e-07   9.573e-08    -6.980    -7.019    -0.039     (0)  
-   H[13C][18O]O2-   1.046e-07   9.573e-08    -6.980    -7.019    -0.039     (0)  
    H[13C]O[18O]O-   1.046e-07   9.573e-08    -6.980    -7.019    -0.039     (0)  
+   H[13C][18O]O2-   1.046e-07   9.573e-08    -6.980    -7.019    -0.039     (0)  
    Ca[13C]O3       6.080e-08   6.090e-08    -7.216    -7.215     0.001     (0)  
    [13C]O[18O]     4.577e-08   4.585e-08    -7.339    -7.339     0.001     (0)  
    [13C]O3-2       3.119e-08   2.185e-08    -7.506    -7.661    -0.155     (0)  
+   CaH[13C]O2[18O]+   2.210e-09   2.027e-09    -8.656    -8.693    -0.037     (0)  
    CaH[13C]O[18O]O+   2.210e-09   2.027e-09    -8.656    -8.693    -0.037     (0)  
    CaH[13C][18O]O2+   2.210e-09   2.027e-09    -8.656    -8.693    -0.037     (0)  
-   CaH[13C]O2[18O]+   2.210e-09   2.027e-09    -8.656    -8.693    -0.037     (0)  
    Ca[13C]O2[18O]   3.639e-10   3.645e-10    -9.439    -9.438     0.001     (0)  
-   H[13C][18O]O[18O]-   2.088e-10   1.910e-10    -9.680    -9.719    -0.039     (0)  
-   H[13C][18O]2O-   2.088e-10   1.910e-10    -9.680    -9.719    -0.039     (0)  
    H[13C]O[18O]2-   2.088e-10   1.910e-10    -9.680    -9.719    -0.039     (0)  
+   H[13C][18O]2O-   2.088e-10   1.910e-10    -9.680    -9.719    -0.039     (0)  
+   H[13C][18O]O[18O]-   2.088e-10   1.910e-10    -9.680    -9.719    -0.039     (0)  
    [13C]O2[18O]-2   1.867e-10   1.308e-10    -9.729    -9.883    -0.155     (0)  
 [14C](-4)     0.000e+00
-   [14C]H4         0.000e+00   0.000e+00  -139.024  -139.023     0.001     (0)  
+   [14C]H4         0.000e+00   0.000e+00  -137.950  -137.949     0.001     (0)  
 [14C](4)      8.994e-16
    H[14C]O3-       7.265e-16   6.647e-16   -15.139   -15.177    -0.039     (0)  
    [14C]O2         1.512e-16   1.514e-16   -15.821   -15.820     0.001     (0)  
    CaH[14C]O3+     1.534e-17   1.407e-17   -16.814   -16.852    -0.037     (0)  
-   H[14C][18O]O2-   1.450e-18   1.326e-18   -17.839   -17.877    -0.039     (0)  
-   H[14C]O[18O]O-   1.450e-18   1.326e-18   -17.839   -17.877    -0.039     (0)  
    H[14C]O2[18O]-   1.450e-18   1.326e-18   -17.839   -17.877    -0.039     (0)  
+   H[14C]O[18O]O-   1.450e-18   1.326e-18   -17.839   -17.877    -0.039     (0)  
+   H[14C][18O]O2-   1.450e-18   1.326e-18   -17.839   -17.877    -0.039     (0)  
    Ca[14C]O3       8.411e-19   8.425e-19   -18.075   -18.074     0.001     (0)  
    [14C]O[18O]     6.287e-19   6.297e-19   -18.202   -18.201     0.001     (0)  
    [14C]O3-2       4.315e-19   3.023e-19   -18.365   -18.520    -0.155     (0)  
    CaH[14C]O2[18O]+   3.061e-20   2.808e-20   -19.514   -19.552    -0.037     (0)  
-   CaH[14C][18O]O2+   3.061e-20   2.808e-20   -19.514   -19.552    -0.037     (0)  
    CaH[14C]O[18O]O+   3.061e-20   2.808e-20   -19.514   -19.552    -0.037     (0)  
+   CaH[14C][18O]O2+   3.061e-20   2.808e-20   -19.514   -19.552    -0.037     (0)  
    Ca[14C]O2[18O]   5.034e-21   5.043e-21   -20.298   -20.297     0.001     (0)  
-   H[14C][18O]O[18O]-   2.892e-21   2.646e-21   -20.539   -20.577    -0.039     (0)  
    H[14C]O[18O]2-   2.892e-21   2.646e-21   -20.539   -20.577    -0.039     (0)  
    H[14C][18O]2O-   2.892e-21   2.646e-21   -20.539   -20.577    -0.039     (0)  
+   H[14C][18O]O[18O]-   2.892e-21   2.646e-21   -20.539   -20.577    -0.039     (0)  
    [14C]O2[18O]-2   2.583e-21   1.809e-21   -20.588   -20.743    -0.155     (0)  
 [18O](-2)     1.109e-01
    H2[18O]         1.108e-01   1.991e-03    -0.955    -2.701    -1.746     (0)  
    HCO2[18O]-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
-   HC[18O]O2-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    HCO[18O]O-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
+   HC[18O]O2-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-[18O](0)      2.076e-15
-   O[18O]          2.072e-15   2.075e-15   -14.684   -14.683     0.001     (0)  
-   [18O]2          2.067e-18   2.070e-18   -17.685   -17.684     0.001     (0)  
+[18O](0)      6.027e-16
+   O[18O]          6.015e-16   6.025e-16   -15.221   -15.220     0.001     (0)  
+   [18O]2          6.001e-19   6.011e-19   -18.222   -18.221     0.001     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
   [13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
-  [13C]H4(g)     -125.30   -128.16   -2.86  [13C]H4
+  [13C]H4(g)     -124.23   -127.09   -2.86  [13C]H4
   [13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
   [13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
   [14C][18O]2(g)  -19.72    -21.22   -1.50  [14C][18O]2
-  [14C]H4(g)     -136.16   -139.02   -2.86  [14C]H4
+  [14C]H4(g)     -135.09   -137.95   -2.86  [14C]H4
   [14C]O2(g)      -14.35    -15.82   -1.47  [14C]O2
   [14C]O[18O](g)  -16.73    -18.52   -1.79  [14C]O[18O]
-  [18O]2(g)       -15.39    -17.68   -2.29  [18O]2
+  [18O]2(g)       -15.93    -18.22   -2.29  [18O]2
   C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
   Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
   Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
@@ -40079,14 +40040,14 @@ O(0)          1.043e-12
   CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
   CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
   Calcite          -0.01     -8.49   -8.48  CaCO3
-  CH4(g)         -123.34   -126.20   -2.86  CH4
+  CH4(g)         -122.27   -125.13   -2.86  CH4
   CO2(g)           -1.53     -3.00   -1.47  CO2
   CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-  H2(g)           -36.90    -40.05   -3.15  H2
+  H2(g)           -36.63    -39.78   -3.15  H2
   H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
   H2O(g)           -1.51     -0.00    1.51  H2O
-  O2(g)            -9.39    -12.28   -2.89  O2
-  O[18O](g)       -12.09    -14.98   -2.89  O[18O]
+  O2(g)            -9.93    -12.82   -2.89  O2
+  O[18O](g)       -12.63    -15.52   -2.89  O[18O]
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -40176,12 +40137,12 @@ Calcite                                     2.11e-02
 
 Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
 Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
-Alpha 18O O2(aq)/H2O(l)                           1   -2.2623e-09             0
+Alpha 18O O2(aq)/H2O(l)                           1   -2.2512e-09             0
 Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1             0             0
+Alpha 18O HCO3-/H2O(l)                            1   -4.5519e-12             0
 Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
 Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1   -1.5711e-09             0
+Alpha 18O CO3-2/H2O(l)                            1   -1.6798e-09             0
 Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
 Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
 Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
@@ -40201,14 +40162,14 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.989      Charge balance
-                                       pe  =  11.461      Adjusted to redox equilibrium
+                                       pe  =  11.318      Adjusted to redox equilibrium
                         Activity of water  =   0.998
                  Ionic strength (mol/kgw)  =   7.138e-03
                        Mass of water (kg)  =   9.971e-01
                  Total alkalinity (eq/kg)  =   4.902e-03
                        Total CO2 (mol/kg)  =   5.840e-03
-                         Temperature (�C)  =  25.00
-                  Electrical balance (eq)  =   3.533e-13
+                         Temperature (°C)  =  25.00
+                  Electrical balance (eq)  =   1.823e-13
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
                                Iterations  =   2
                                   Total H  = 1.110126e+02
@@ -40217,30 +40178,30 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm�/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
    H3O+            1.111e-07   1.027e-07    -6.954    -6.989    -0.034      0.00
    OH-             1.063e-07   9.713e-08    -6.973    -7.013    -0.039     (0)  
    H2O             5.556e+01   9.980e-01     1.745    -0.001     0.000     18.07
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -126.196  -126.195     0.001     (0)  
+   CH4             0.000e+00   0.000e+00  -125.055  -125.054     0.001     (0)  
 C(4)          5.840e-03
    HCO3-           4.704e-03   4.303e-03    -2.328    -2.366    -0.039     (0)  
    CO2             9.958e-04   9.975e-04    -3.002    -3.001     0.001     (0)  
    CaHCO3+         9.932e-05   9.111e-05    -4.003    -4.040    -0.037     (0)  
-   HC[18O]O2-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    HCO2[18O]-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
+   HCO[18O]O-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
+   HC[18O]O2-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    CaCO3           5.461e-06   5.470e-06    -5.263    -5.262     0.001     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CO3-2           2.801e-06   1.962e-06    -5.553    -5.707    -0.155     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaCO2[18O]      3.269e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-   HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HCO[18O]2-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HC[18O]2O-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
+   HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    CO2[18O]-2      1.677e-08   1.175e-08    -7.776    -7.930    -0.155     (0)  
 Ca            2.451e-03
    Ca+2            2.345e-03   1.659e-03    -2.630    -2.780    -0.150     (0)  
@@ -40248,50 +40209,50 @@ Ca            2.451e-03
    CaCO3           5.461e-06   5.470e-06    -5.263    -5.262     0.001     (0)  
    CaH[13C]O3+     1.108e-06   1.016e-06    -5.956    -5.993    -0.037     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    Ca[13C]O3       6.080e-08   6.090e-08    -7.216    -7.215     0.001     (0)  
    CaCO2[18O]      3.269e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-H(0)          0.000e+00
-   H2              0.000e+00   0.000e+00   -40.047   -40.047     0.001     (0)  
-O(0)          1.031e-12
-   O2              5.136e-13   5.145e-13   -12.289   -12.289     0.001     (0)  
-   O[18O]          2.050e-15   2.053e-15   -14.688   -14.688     0.001     (0)  
+H(0)          3.459e-40
+   H2              1.730e-40   1.733e-40   -39.762   -39.761     0.001     (0)  
+O(0)          2.773e-13
+   O2              1.381e-13   1.383e-13   -12.860   -12.859     0.001     (0)  
+   O[18O]          5.510e-16   5.519e-16   -15.259   -15.258     0.001     (0)  
 [13C](-4)     0.000e+00
-   [13C]H4         0.000e+00   0.000e+00  -128.153  -128.152     0.001     (0)  
+   [13C]H4         0.000e+00   0.000e+00  -127.011  -127.011     0.001     (0)  
 [13C](4)      6.503e-05
    H[13C]O3-       5.245e-05   4.798e-05    -4.280    -4.319    -0.039     (0)  
    [13C]O2         1.101e-05   1.103e-05    -4.958    -4.958     0.001     (0)  
    CaH[13C]O3+     1.108e-06   1.016e-06    -5.956    -5.993    -0.037     (0)  
-   H[13C][18O]O2-   1.046e-07   9.574e-08    -6.980    -7.019    -0.039     (0)  
-   H[13C]O[18O]O-   1.046e-07   9.574e-08    -6.980    -7.019    -0.039     (0)  
    H[13C]O2[18O]-   1.046e-07   9.574e-08    -6.980    -7.019    -0.039     (0)  
+   H[13C]O[18O]O-   1.046e-07   9.574e-08    -6.980    -7.019    -0.039     (0)  
+   H[13C][18O]O2-   1.046e-07   9.574e-08    -6.980    -7.019    -0.039     (0)  
    Ca[13C]O3       6.080e-08   6.090e-08    -7.216    -7.215     0.001     (0)  
    [13C]O[18O]     4.578e-08   4.585e-08    -7.339    -7.339     0.001     (0)  
    [13C]O3-2       3.119e-08   2.185e-08    -7.506    -7.661    -0.155     (0)  
-   CaH[13C][18O]O2+   2.210e-09   2.027e-09    -8.656    -8.693    -0.037     (0)  
    CaH[13C]O2[18O]+   2.210e-09   2.027e-09    -8.656    -8.693    -0.037     (0)  
    CaH[13C]O[18O]O+   2.210e-09   2.027e-09    -8.656    -8.693    -0.037     (0)  
+   CaH[13C][18O]O2+   2.210e-09   2.027e-09    -8.656    -8.693    -0.037     (0)  
    Ca[13C]O2[18O]   3.639e-10   3.645e-10    -9.439    -9.438     0.001     (0)  
-   H[13C][18O]O[18O]-   2.088e-10   1.910e-10    -9.680    -9.719    -0.039     (0)  
-   H[13C][18O]2O-   2.088e-10   1.910e-10    -9.680    -9.719    -0.039     (0)  
    H[13C]O[18O]2-   2.088e-10   1.910e-10    -9.680    -9.719    -0.039     (0)  
+   H[13C][18O]2O-   2.088e-10   1.910e-10    -9.680    -9.719    -0.039     (0)  
+   H[13C][18O]O[18O]-   2.088e-10   1.910e-10    -9.680    -9.719    -0.039     (0)  
    [13C]O2[18O]-2   1.867e-10   1.308e-10    -9.729    -9.883    -0.155     (0)  
 [14C](-4)     0.000e+00
-   [14C]H4         0.000e+00   0.000e+00  -139.023  -139.022     0.001     (0)  
+   [14C]H4         0.000e+00   0.000e+00  -137.882  -137.881     0.001     (0)  
 [14C](4)      8.827e-16
    H[14C]O3-       7.130e-16   6.523e-16   -15.147   -15.186    -0.039     (0)  
    [14C]O2         1.484e-16   1.486e-16   -15.829   -15.828     0.001     (0)  
    CaH[14C]O3+     1.506e-17   1.381e-17   -16.822   -16.860    -0.037     (0)  
-   H[14C][18O]O2-   1.423e-18   1.302e-18   -17.847   -17.886    -0.039     (0)  
-   H[14C]O[18O]O-   1.423e-18   1.302e-18   -17.847   -17.886    -0.039     (0)  
    H[14C]O2[18O]-   1.423e-18   1.302e-18   -17.847   -17.886    -0.039     (0)  
+   H[14C]O[18O]O-   1.423e-18   1.302e-18   -17.847   -17.886    -0.039     (0)  
+   H[14C][18O]O2-   1.423e-18   1.302e-18   -17.847   -17.886    -0.039     (0)  
    Ca[14C]O3       8.254e-19   8.268e-19   -18.083   -18.083     0.001     (0)  
    [14C]O[18O]     6.170e-19   6.180e-19   -18.210   -18.209     0.001     (0)  
    [14C]O3-2       4.234e-19   2.966e-19   -18.373   -18.528    -0.155     (0)  
    CaH[14C]O2[18O]+   3.004e-20   2.756e-20   -19.522   -19.560    -0.037     (0)  
-   CaH[14C][18O]O2+   3.004e-20   2.756e-20   -19.522   -19.560    -0.037     (0)  
    CaH[14C]O[18O]O+   3.004e-20   2.756e-20   -19.522   -19.560    -0.037     (0)  
+   CaH[14C][18O]O2+   3.004e-20   2.756e-20   -19.522   -19.560    -0.037     (0)  
    Ca[14C]O2[18O]   4.941e-21   4.949e-21   -20.306   -20.305     0.001     (0)  
    H[14C]O[18O]2-   2.838e-21   2.597e-21   -20.547   -20.586    -0.039     (0)  
    H[14C][18O]2O-   2.838e-21   2.597e-21   -20.547   -20.586    -0.039     (0)  
@@ -40300,29 +40261,29 @@ O(0)          1.031e-12
 [18O](-2)     1.109e-01
    H2[18O]         1.108e-01   1.991e-03    -0.955    -2.701    -1.746     (0)  
    HCO2[18O]-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
-   HC[18O]O2-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    HCO[18O]O-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
+   HC[18O]O2-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-[18O](0)      2.054e-15
-   O[18O]          2.050e-15   2.053e-15   -14.688   -14.688     0.001     (0)  
-   [18O]2          2.045e-18   2.048e-18   -17.689   -17.689     0.001     (0)  
+   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+[18O](0)      5.521e-16
+   O[18O]          5.510e-16   5.519e-16   -15.259   -15.258     0.001     (0)  
+   [18O]2          5.497e-19   5.506e-19   -18.260   -18.259     0.001     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
   [13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
-  [13C]H4(g)     -125.29   -128.15   -2.86  [13C]H4
+  [13C]H4(g)     -124.15   -127.01   -2.86  [13C]H4
   [13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
   [13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
   [14C][18O]2(g)  -19.72    -21.23   -1.50  [14C][18O]2
-  [14C]H4(g)     -136.16   -139.02   -2.86  [14C]H4
+  [14C]H4(g)     -135.02   -137.88   -2.86  [14C]H4
   [14C]O2(g)      -14.36    -15.83   -1.47  [14C]O2
   [14C]O[18O](g)  -16.74    -18.53   -1.79  [14C]O[18O]
-  [18O]2(g)       -15.40    -17.69   -2.29  [18O]2
+  [18O]2(g)       -15.97    -18.26   -2.29  [18O]2
   C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
   Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
   Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
@@ -40336,14 +40297,14 @@ O(0)          1.031e-12
   CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
   CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
   Calcite          -0.01     -8.49   -8.48  CaCO3
-  CH4(g)         -123.34   -126.20   -2.86  CH4
+  CH4(g)         -122.19   -125.05   -2.86  CH4
   CO2(g)           -1.53     -3.00   -1.47  CO2
   CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-  H2(g)           -36.90    -40.05   -3.15  H2
+  H2(g)           -36.61    -39.76   -3.15  H2
   H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
   H2O(g)           -1.51     -0.00    1.51  H2O
-  O2(g)            -9.40    -12.29   -2.89  O2
-  O[18O](g)       -12.10    -14.99   -2.89  O[18O]
+  O2(g)            -9.97    -12.86   -2.89  O2
+  O[18O](g)       -12.67    -15.56   -2.89  O[18O]
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -40433,12 +40394,12 @@ Calcite                                     2.16e-02
 
 Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
 Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
-Alpha 18O O2(aq)/H2O(l)                           1   -2.2841e-09             0
+Alpha 18O O2(aq)/H2O(l)                           1   -2.2732e-09             0
 Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1   -5.6621e-12             0
+Alpha 18O HCO3-/H2O(l)                            1    1.3323e-12             0
 Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
 Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1   -1.7304e-09             0
+Alpha 18O CO3-2/H2O(l)                            1   -1.6359e-09             0
 Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
 Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
 Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
@@ -40458,14 +40419,14 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.989      Charge balance
-                                       pe  =  11.460      Adjusted to redox equilibrium
+                                       pe  =  11.320      Adjusted to redox equilibrium
                         Activity of water  =   0.998
                  Ionic strength (mol/kgw)  =   7.138e-03
                        Mass of water (kg)  =   9.971e-01
                  Total alkalinity (eq/kg)  =   4.902e-03
                        Total CO2 (mol/kg)  =   5.840e-03
-                         Temperature (�C)  =  25.00
-                  Electrical balance (eq)  =   3.533e-13
+                         Temperature (°C)  =  25.00
+                  Electrical balance (eq)  =   1.823e-13
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
                                Iterations  =   2
                                   Total H  = 1.110126e+02
@@ -40474,19 +40435,19 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm�/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
    H3O+            1.111e-07   1.027e-07    -6.954    -6.989    -0.034      0.00
    OH-             1.063e-07   9.713e-08    -6.973    -7.013    -0.039     (0)  
    H2O             5.556e+01   9.980e-01     1.745    -0.001     0.000     18.07
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -126.195  -126.195     0.001     (0)  
+   CH4             0.000e+00   0.000e+00  -125.075  -125.074     0.001     (0)  
 C(4)          5.840e-03
    HCO3-           4.704e-03   4.303e-03    -2.328    -2.366    -0.039     (0)  
    CO2             9.958e-04   9.975e-04    -3.002    -3.001     0.001     (0)  
    CaHCO3+         9.932e-05   9.111e-05    -4.003    -4.040    -0.037     (0)  
-   HCO[18O]O-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    HCO2[18O]-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
+   HCO[18O]O-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    HC[18O]O2-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    CaCO3           5.461e-06   5.470e-06    -5.263    -5.262     0.001     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
@@ -40495,9 +40456,9 @@ C(4)          5.840e-03
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-   HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HCO[18O]2-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HC[18O]2O-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
+   HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    CO2[18O]-2      1.677e-08   1.175e-08    -7.776    -7.930    -0.155     (0)  
 Ca            2.451e-03
    Ca+2            2.345e-03   1.659e-03    -2.630    -2.780    -0.150     (0)  
@@ -40505,23 +40466,23 @@ Ca            2.451e-03
    CaCO3           5.461e-06   5.470e-06    -5.263    -5.262     0.001     (0)  
    CaH[13C]O3+     1.108e-06   1.016e-06    -5.956    -5.993    -0.037     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    Ca[13C]O3       6.081e-08   6.091e-08    -7.216    -7.215     0.001     (0)  
    CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-H(0)          0.000e+00
-   H2              0.000e+00   0.000e+00   -40.047   -40.046     0.001     (0)  
-O(0)          1.030e-12
-   O2              5.132e-13   5.140e-13   -12.290   -12.289     0.001     (0)  
-   O[18O]          2.048e-15   2.051e-15   -14.689   -14.688     0.001     (0)  
+H(0)          3.420e-40
+   H2              1.710e-40   1.713e-40   -39.767   -39.766     0.001     (0)  
+O(0)          2.836e-13
+   O2              1.412e-13   1.415e-13   -12.850   -12.849     0.001     (0)  
+   O[18O]          5.636e-16   5.646e-16   -15.249   -15.248     0.001     (0)  
 [13C](-4)     0.000e+00
-   [13C]H4         0.000e+00   0.000e+00  -128.152  -128.151     0.001     (0)  
+   [13C]H4         0.000e+00   0.000e+00  -127.031  -127.030     0.001     (0)  
 [13C](4)      6.503e-05
    H[13C]O3-       5.245e-05   4.799e-05    -4.280    -4.319    -0.039     (0)  
    [13C]O2         1.101e-05   1.103e-05    -4.958    -4.958     0.001     (0)  
    CaH[13C]O3+     1.108e-06   1.016e-06    -5.956    -5.993    -0.037     (0)  
-   H[13C]O[18O]O-   1.047e-07   9.574e-08    -6.980    -7.019    -0.039     (0)  
    H[13C]O2[18O]-   1.047e-07   9.574e-08    -6.980    -7.019    -0.039     (0)  
+   H[13C]O[18O]O-   1.047e-07   9.574e-08    -6.980    -7.019    -0.039     (0)  
    H[13C][18O]O2-   1.047e-07   9.574e-08    -6.980    -7.019    -0.039     (0)  
    Ca[13C]O3       6.081e-08   6.091e-08    -7.216    -7.215     0.001     (0)  
    [13C]O[18O]     4.578e-08   4.585e-08    -7.339    -7.339     0.001     (0)  
@@ -40530,56 +40491,56 @@ O(0)          1.030e-12
    CaH[13C]O[18O]O+   2.210e-09   2.027e-09    -8.656    -8.693    -0.037     (0)  
    CaH[13C][18O]O2+   2.210e-09   2.027e-09    -8.656    -8.693    -0.037     (0)  
    Ca[13C]O2[18O]   3.640e-10   3.646e-10    -9.439    -9.438     0.001     (0)  
-   H[13C][18O]O[18O]-   2.088e-10   1.910e-10    -9.680    -9.719    -0.039     (0)  
-   H[13C][18O]2O-   2.088e-10   1.910e-10    -9.680    -9.719    -0.039     (0)  
    H[13C]O[18O]2-   2.088e-10   1.910e-10    -9.680    -9.719    -0.039     (0)  
+   H[13C][18O]2O-   2.088e-10   1.910e-10    -9.680    -9.719    -0.039     (0)  
+   H[13C][18O]O[18O]-   2.088e-10   1.910e-10    -9.680    -9.719    -0.039     (0)  
    [13C]O2[18O]-2   1.867e-10   1.308e-10    -9.729    -9.883    -0.155     (0)  
 [14C](-4)     0.000e+00
-   [14C]H4         0.000e+00   0.000e+00  -139.030  -139.029     0.001     (0)  
+   [14C]H4         0.000e+00   0.000e+00  -137.910  -137.909     0.001     (0)  
 [14C](4)      8.666e-16
    H[14C]O3-       7.000e-16   6.404e-16   -15.155   -15.194    -0.039     (0)  
    [14C]O2         1.457e-16   1.459e-16   -15.837   -15.836     0.001     (0)  
    CaH[14C]O3+     1.478e-17   1.356e-17   -16.830   -16.868    -0.037     (0)  
-   H[14C][18O]O2-   1.397e-18   1.278e-18   -17.855   -17.894    -0.039     (0)  
-   H[14C]O[18O]O-   1.397e-18   1.278e-18   -17.855   -17.894    -0.039     (0)  
    H[14C]O2[18O]-   1.397e-18   1.278e-18   -17.855   -17.894    -0.039     (0)  
+   H[14C]O[18O]O-   1.397e-18   1.278e-18   -17.855   -17.894    -0.039     (0)  
+   H[14C][18O]O2-   1.397e-18   1.278e-18   -17.855   -17.894    -0.039     (0)  
    Ca[14C]O3       8.104e-19   8.117e-19   -18.091   -18.091     0.001     (0)  
    [14C]O[18O]     6.057e-19   6.067e-19   -18.218   -18.217     0.001     (0)  
    [14C]O3-2       4.157e-19   2.912e-19   -18.381   -18.536    -0.155     (0)  
    CaH[14C]O2[18O]+   2.949e-20   2.706e-20   -19.530   -19.568    -0.037     (0)  
-   CaH[14C][18O]O2+   2.949e-20   2.706e-20   -19.530   -19.568    -0.037     (0)  
    CaH[14C]O[18O]O+   2.949e-20   2.706e-20   -19.530   -19.568    -0.037     (0)  
+   CaH[14C][18O]O2+   2.949e-20   2.706e-20   -19.530   -19.568    -0.037     (0)  
    Ca[14C]O2[18O]   4.851e-21   4.859e-21   -20.314   -20.313     0.001     (0)  
+   H[14C]O[18O]2-   2.787e-21   2.549e-21   -20.555   -20.594    -0.039     (0)  
    H[14C][18O]2O-   2.787e-21   2.549e-21   -20.555   -20.594    -0.039     (0)  
    H[14C][18O]O[18O]-   2.787e-21   2.549e-21   -20.555   -20.594    -0.039     (0)  
-   H[14C]O[18O]2-   2.787e-21   2.549e-21   -20.555   -20.594    -0.039     (0)  
    [14C]O2[18O]-2   2.488e-21   1.743e-21   -20.604   -20.759    -0.155     (0)  
 [18O](-2)     1.109e-01
    H2[18O]         1.108e-01   1.991e-03    -0.955    -2.701    -1.746     (0)  
    HCO2[18O]-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
-   HC[18O]O2-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    HCO[18O]O-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
+   HC[18O]O2-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-[18O](0)      2.052e-15
-   O[18O]          2.048e-15   2.051e-15   -14.689   -14.688     0.001     (0)  
-   [18O]2          2.043e-18   2.046e-18   -17.690   -17.689     0.001     (0)  
+[18O](0)      5.648e-16
+   O[18O]          5.636e-16   5.646e-16   -15.249   -15.248     0.001     (0)  
+   [18O]2          5.623e-19   5.632e-19   -18.250   -18.249     0.001     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
   [13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
-  [13C]H4(g)     -125.29   -128.15   -2.86  [13C]H4
+  [13C]H4(g)     -124.17   -127.03   -2.86  [13C]H4
   [13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
   [13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
   [14C][18O]2(g)  -19.73    -21.24   -1.50  [14C][18O]2
-  [14C]H4(g)     -136.17   -139.03   -2.86  [14C]H4
+  [14C]H4(g)     -135.05   -137.91   -2.86  [14C]H4
   [14C]O2(g)      -14.37    -15.84   -1.47  [14C]O2
   [14C]O[18O](g)  -16.75    -18.54   -1.79  [14C]O[18O]
-  [18O]2(g)       -15.40    -17.69   -2.29  [18O]2
+  [18O]2(g)       -15.96    -18.25   -2.29  [18O]2
   C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
   Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
   Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
@@ -40593,14 +40554,14 @@ O(0)          1.030e-12
   CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
   CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
   Calcite          -0.01     -8.49   -8.48  CaCO3
-  CH4(g)         -123.33   -126.19   -2.86  CH4
+  CH4(g)         -122.21   -125.07   -2.86  CH4
   CO2(g)           -1.53     -3.00   -1.47  CO2
   CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-  H2(g)           -36.90    -40.05   -3.15  H2
+  H2(g)           -36.62    -39.77   -3.15  H2
   H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
   H2O(g)           -1.51     -0.00    1.51  H2O
-  O2(g)            -9.40    -12.29   -2.89  O2
-  O[18O](g)       -12.10    -14.99   -2.89  O[18O]
+  O2(g)            -9.96    -12.85   -2.89  O2
+  O[18O](g)       -12.66    -15.55   -2.89  O[18O]
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -40690,12 +40651,12 @@ Calcite                                     2.21e-02
 
 Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
 Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
-Alpha 18O O2(aq)/H2O(l)                           1   -2.2525e-09             0
+Alpha 18O O2(aq)/H2O(l)                           1   -2.2405e-09             0
 Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1   -6.9944e-12             0
+Alpha 18O HCO3-/H2O(l)                            1    1.3323e-12             0
 Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
 Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1   -1.6289e-09             0
+Alpha 18O CO3-2/H2O(l)                            1   -1.7378e-09             0
 Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
 Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
 Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
@@ -40715,14 +40676,14 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.989      Charge balance
-                                       pe  =  11.460      Adjusted to redox equilibrium
+                                       pe  =  11.320      Adjusted to redox equilibrium
                         Activity of water  =   0.998
                  Ionic strength (mol/kgw)  =   7.138e-03
                        Mass of water (kg)  =   9.971e-01
                  Total alkalinity (eq/kg)  =   4.902e-03
                        Total CO2 (mol/kg)  =   5.840e-03
-                         Temperature (�C)  =  25.00
-                  Electrical balance (eq)  =   3.533e-13
+                         Temperature (°C)  =  25.00
+                  Electrical balance (eq)  =   1.822e-13
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
                                Iterations  =   2
                                   Total H  = 1.110126e+02
@@ -40731,30 +40692,30 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm�/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
    H3O+            1.111e-07   1.027e-07    -6.954    -6.989    -0.034      0.00
    OH-             1.063e-07   9.713e-08    -6.973    -7.013    -0.039     (0)  
    H2O             5.556e+01   9.980e-01     1.745    -0.001     0.000     18.07
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -126.188  -126.188     0.001     (0)  
+   CH4             0.000e+00   0.000e+00  -125.071  -125.071     0.001     (0)  
 C(4)          5.840e-03
    HCO3-           4.704e-03   4.303e-03    -2.328    -2.366    -0.039     (0)  
    CO2             9.958e-04   9.975e-04    -3.002    -3.001     0.001     (0)  
    CaHCO3+         9.932e-05   9.111e-05    -4.003    -4.040    -0.037     (0)  
    HCO2[18O]-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
-   HC[18O]O2-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    HCO[18O]O-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
+   HC[18O]O2-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    CaCO3           5.461e-06   5.470e-06    -5.263    -5.262     0.001     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CO3-2           2.801e-06   1.962e-06    -5.553    -5.707    -0.155     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-   HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HCO[18O]2-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HC[18O]2O-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
+   HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    CO2[18O]-2      1.677e-08   1.175e-08    -7.776    -7.930    -0.155     (0)  
 Ca            2.451e-03
    Ca+2            2.345e-03   1.659e-03    -2.630    -2.780    -0.150     (0)  
@@ -40762,81 +40723,81 @@ Ca            2.451e-03
    CaCO3           5.461e-06   5.470e-06    -5.263    -5.262     0.001     (0)  
    CaH[13C]O3+     1.108e-06   1.016e-06    -5.956    -5.993    -0.037     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    Ca[13C]O3       6.081e-08   6.091e-08    -7.216    -7.215     0.001     (0)  
    CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-H(0)          0.000e+00
-   H2              0.000e+00   0.000e+00   -40.045   -40.045     0.001     (0)  
-O(0)          1.022e-12
-   O2              5.091e-13   5.100e-13   -12.293   -12.292     0.001     (0)  
-   O[18O]          2.032e-15   2.035e-15   -14.692   -14.691     0.001     (0)  
+H(0)          3.427e-40
+   H2              1.713e-40   1.716e-40   -39.766   -39.765     0.001     (0)  
+O(0)          2.826e-13
+   O2              1.407e-13   1.410e-13   -12.852   -12.851     0.001     (0)  
+   O[18O]          5.615e-16   5.624e-16   -15.251   -15.250     0.001     (0)  
 [13C](-4)     0.000e+00
-   [13C]H4         0.000e+00   0.000e+00  -128.145  -128.144     0.001     (0)  
+   [13C]H4         0.000e+00   0.000e+00  -127.028  -127.027     0.001     (0)  
 [13C](4)      6.503e-05
    H[13C]O3-       5.245e-05   4.799e-05    -4.280    -4.319    -0.039     (0)  
    [13C]O2         1.101e-05   1.103e-05    -4.958    -4.958     0.001     (0)  
    CaH[13C]O3+     1.108e-06   1.016e-06    -5.956    -5.993    -0.037     (0)  
    H[13C]O2[18O]-   1.047e-07   9.575e-08    -6.980    -7.019    -0.039     (0)  
-   H[13C][18O]O2-   1.047e-07   9.575e-08    -6.980    -7.019    -0.039     (0)  
    H[13C]O[18O]O-   1.047e-07   9.575e-08    -6.980    -7.019    -0.039     (0)  
+   H[13C][18O]O2-   1.047e-07   9.575e-08    -6.980    -7.019    -0.039     (0)  
    Ca[13C]O3       6.081e-08   6.091e-08    -7.216    -7.215     0.001     (0)  
    [13C]O[18O]     4.578e-08   4.586e-08    -7.339    -7.339     0.001     (0)  
    [13C]O3-2       3.119e-08   2.185e-08    -7.506    -7.660    -0.155     (0)  
+   CaH[13C]O2[18O]+   2.210e-09   2.027e-09    -8.656    -8.693    -0.037     (0)  
    CaH[13C]O[18O]O+   2.210e-09   2.027e-09    -8.656    -8.693    -0.037     (0)  
    CaH[13C][18O]O2+   2.210e-09   2.027e-09    -8.656    -8.693    -0.037     (0)  
-   CaH[13C]O2[18O]+   2.210e-09   2.027e-09    -8.656    -8.693    -0.037     (0)  
    Ca[13C]O2[18O]   3.640e-10   3.646e-10    -9.439    -9.438     0.001     (0)  
-   H[13C][18O]O[18O]-   2.088e-10   1.910e-10    -9.680    -9.719    -0.039     (0)  
-   H[13C][18O]2O-   2.088e-10   1.910e-10    -9.680    -9.719    -0.039     (0)  
    H[13C]O[18O]2-   2.088e-10   1.910e-10    -9.680    -9.719    -0.039     (0)  
+   H[13C][18O]2O-   2.088e-10   1.910e-10    -9.680    -9.719    -0.039     (0)  
+   H[13C][18O]O[18O]-   2.088e-10   1.910e-10    -9.680    -9.719    -0.039     (0)  
    [13C]O2[18O]-2   1.867e-10   1.308e-10    -9.729    -9.883    -0.155     (0)  
 [14C](-4)     0.000e+00
-   [14C]H4         0.000e+00   0.000e+00  -139.031  -139.030     0.001     (0)  
+   [14C]H4         0.000e+00   0.000e+00  -137.914  -137.913     0.001     (0)  
 [14C](4)      8.511e-16
    H[14C]O3-       6.875e-16   6.290e-16   -15.163   -15.201    -0.039     (0)  
    [14C]O2         1.431e-16   1.433e-16   -15.845   -15.844     0.001     (0)  
    CaH[14C]O3+     1.452e-17   1.332e-17   -16.838   -16.876    -0.037     (0)  
-   H[14C][18O]O2-   1.372e-18   1.255e-18   -17.863   -17.901    -0.039     (0)  
-   H[14C]O[18O]O-   1.372e-18   1.255e-18   -17.863   -17.901    -0.039     (0)  
    H[14C]O2[18O]-   1.372e-18   1.255e-18   -17.863   -17.901    -0.039     (0)  
+   H[14C]O[18O]O-   1.372e-18   1.255e-18   -17.863   -17.901    -0.039     (0)  
+   H[14C][18O]O2-   1.372e-18   1.255e-18   -17.863   -17.901    -0.039     (0)  
    Ca[14C]O3       7.959e-19   7.972e-19   -18.099   -18.098     0.001     (0)  
    [14C]O[18O]     5.949e-19   5.958e-19   -18.226   -18.225     0.001     (0)  
    [14C]O3-2       4.083e-19   2.860e-19   -18.389   -18.544    -0.155     (0)  
    CaH[14C]O2[18O]+   2.897e-20   2.657e-20   -19.538   -19.576    -0.037     (0)  
-   CaH[14C][18O]O2+   2.897e-20   2.657e-20   -19.538   -19.576    -0.037     (0)  
    CaH[14C]O[18O]O+   2.897e-20   2.657e-20   -19.538   -19.576    -0.037     (0)  
+   CaH[14C][18O]O2+   2.897e-20   2.657e-20   -19.538   -19.576    -0.037     (0)  
    Ca[14C]O2[18O]   4.764e-21   4.772e-21   -20.322   -20.321     0.001     (0)  
-   H[14C][18O]O[18O]-   2.737e-21   2.504e-21   -20.563   -20.601    -0.039     (0)  
    H[14C]O[18O]2-   2.737e-21   2.504e-21   -20.563   -20.601    -0.039     (0)  
    H[14C][18O]2O-   2.737e-21   2.504e-21   -20.563   -20.601    -0.039     (0)  
+   H[14C][18O]O[18O]-   2.737e-21   2.504e-21   -20.563   -20.601    -0.039     (0)  
    [14C]O2[18O]-2   2.444e-21   1.712e-21   -20.612   -20.767    -0.155     (0)  
 [18O](-2)     1.109e-01
    H2[18O]         1.108e-01   1.991e-03    -0.955    -2.701    -1.746     (0)  
    HCO2[18O]-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
-   HC[18O]O2-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    HCO[18O]O-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
+   HC[18O]O2-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-[18O](0)      2.036e-15
-   O[18O]          2.032e-15   2.035e-15   -14.692   -14.691     0.001     (0)  
-   [18O]2          2.027e-18   2.030e-18   -17.693   -17.692     0.001     (0)  
+   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+[18O](0)      5.626e-16
+   O[18O]          5.615e-16   5.624e-16   -15.251   -15.250     0.001     (0)  
+   [18O]2          5.602e-19   5.611e-19   -18.252   -18.251     0.001     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
   [13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
-  [13C]H4(g)     -125.28   -128.14   -2.86  [13C]H4
+  [13C]H4(g)     -124.17   -127.03   -2.86  [13C]H4
   [13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
   [13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
   [14C][18O]2(g)  -19.74    -21.24   -1.50  [14C][18O]2
-  [14C]H4(g)     -136.17   -139.03   -2.86  [14C]H4
+  [14C]H4(g)     -135.05   -137.91   -2.86  [14C]H4
   [14C]O2(g)      -14.38    -15.84   -1.47  [14C]O2
   [14C]O[18O](g)  -16.76    -18.54   -1.79  [14C]O[18O]
-  [18O]2(g)       -15.40    -17.69   -2.29  [18O]2
+  [18O]2(g)       -15.96    -18.25   -2.29  [18O]2
   C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
   Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
   Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
@@ -40850,14 +40811,14 @@ O(0)          1.022e-12
   CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
   CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
   Calcite          -0.01     -8.49   -8.48  CaCO3
-  CH4(g)         -123.33   -126.19   -2.86  CH4
+  CH4(g)         -122.21   -125.07   -2.86  CH4
   CO2(g)           -1.53     -3.00   -1.47  CO2
   CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-  H2(g)           -36.89    -40.04   -3.15  H2
+  H2(g)           -36.62    -39.77   -3.15  H2
   H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
   H2O(g)           -1.51     -0.00    1.51  H2O
-  O2(g)            -9.40    -12.29   -2.89  O2
-  O[18O](g)       -12.10    -14.99   -2.89  O[18O]
+  O2(g)            -9.96    -12.85   -2.89  O2
+  O[18O](g)       -12.66    -15.55   -2.89  O[18O]
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -40947,12 +40908,12 @@ Calcite                                     2.26e-02
 
 Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
 Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
-Alpha 18O O2(aq)/H2O(l)                           1   -2.2654e-09             0
+Alpha 18O O2(aq)/H2O(l)                           1   -2.2536e-09             0
 Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1   -6.7724e-12             0
+Alpha 18O HCO3-/H2O(l)                            1    8.8818e-13             0
 Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
 Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1   -1.6616e-09             0
+Alpha 18O CO3-2/H2O(l)                            1   -1.7017e-09             0
 Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
 Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
 Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
@@ -40972,14 +40933,14 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.989      Charge balance
-                                       pe  =  11.463      Adjusted to redox equilibrium
+                                       pe  =  11.329      Adjusted to redox equilibrium
                         Activity of water  =   0.998
                  Ionic strength (mol/kgw)  =   7.138e-03
                        Mass of water (kg)  =   9.971e-01
                  Total alkalinity (eq/kg)  =   4.902e-03
                        Total CO2 (mol/kg)  =   5.840e-03
-                         Temperature (�C)  =  25.00
-                  Electrical balance (eq)  =   3.532e-13
+                         Temperature (°C)  =  25.00
+                  Electrical balance (eq)  =   1.822e-13
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
                                Iterations  =   2
                                   Total H  = 1.110126e+02
@@ -40988,20 +40949,20 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm�/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
    H3O+            1.111e-07   1.027e-07    -6.954    -6.989    -0.034      0.00
    OH-             1.063e-07   9.713e-08    -6.973    -7.013    -0.039     (0)  
    H2O             5.556e+01   9.980e-01     1.745    -0.001     0.000     18.07
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -126.214  -126.214     0.001     (0)  
+   CH4             0.000e+00   0.000e+00  -125.141  -125.141     0.001     (0)  
 C(4)          5.840e-03
    HCO3-           4.704e-03   4.303e-03    -2.328    -2.366    -0.039     (0)  
    CO2             9.958e-04   9.975e-04    -3.002    -3.001     0.001     (0)  
    CaHCO3+         9.932e-05   9.111e-05    -4.003    -4.040    -0.037     (0)  
-   HC[18O]O2-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    HCO2[18O]-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
+   HCO[18O]O-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
+   HC[18O]O2-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    CaCO3           5.461e-06   5.470e-06    -5.263    -5.262     0.001     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CO3-2           2.801e-06   1.962e-06    -5.553    -5.707    -0.155     (0)  
@@ -41009,9 +40970,9 @@ C(4)          5.840e-03
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-   HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HCO[18O]2-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HC[18O]2O-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
+   HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    CO2[18O]-2      1.677e-08   1.175e-08    -7.776    -7.930    -0.155     (0)  
 Ca            2.451e-03
    Ca+2            2.345e-03   1.659e-03    -2.630    -2.780    -0.150     (0)  
@@ -41019,50 +40980,50 @@ Ca            2.451e-03
    CaCO3           5.461e-06   5.470e-06    -5.263    -5.262     0.001     (0)  
    CaH[13C]O3+     1.108e-06   1.016e-06    -5.956    -5.993    -0.037     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    Ca[13C]O3       6.081e-08   6.091e-08    -7.216    -7.215     0.001     (0)  
    CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-H(0)          0.000e+00
-   H2              0.000e+00   0.000e+00   -40.052   -40.051     0.001     (0)  
-O(0)          1.053e-12
-   O2              5.245e-13   5.254e-13   -12.280   -12.280     0.001     (0)  
-   O[18O]          2.093e-15   2.096e-15   -14.679   -14.679     0.001     (0)  
+H(0)          3.292e-40
+   H2              1.646e-40   1.649e-40   -39.784   -39.783     0.001     (0)  
+O(0)          3.062e-13
+   O2              1.525e-13   1.527e-13   -12.817   -12.816     0.001     (0)  
+   O[18O]          6.085e-16   6.095e-16   -15.216   -15.215     0.001     (0)  
 [13C](-4)     0.000e+00
-   [13C]H4         0.000e+00   0.000e+00  -128.171  -128.170     0.001     (0)  
+   [13C]H4         0.000e+00   0.000e+00  -127.098  -127.097     0.001     (0)  
 [13C](4)      6.503e-05
    H[13C]O3-       5.246e-05   4.799e-05    -4.280    -4.319    -0.039     (0)  
    [13C]O2         1.101e-05   1.103e-05    -4.958    -4.957     0.001     (0)  
    CaH[13C]O3+     1.108e-06   1.016e-06    -5.956    -5.993    -0.037     (0)  
-   H[13C][18O]O2-   1.047e-07   9.575e-08    -6.980    -7.019    -0.039     (0)  
-   H[13C]O[18O]O-   1.047e-07   9.575e-08    -6.980    -7.019    -0.039     (0)  
    H[13C]O2[18O]-   1.047e-07   9.575e-08    -6.980    -7.019    -0.039     (0)  
+   H[13C]O[18O]O-   1.047e-07   9.575e-08    -6.980    -7.019    -0.039     (0)  
+   H[13C][18O]O2-   1.047e-07   9.575e-08    -6.980    -7.019    -0.039     (0)  
    Ca[13C]O3       6.081e-08   6.091e-08    -7.216    -7.215     0.001     (0)  
    [13C]O[18O]     4.578e-08   4.586e-08    -7.339    -7.339     0.001     (0)  
    [13C]O3-2       3.120e-08   2.185e-08    -7.506    -7.660    -0.155     (0)  
-   CaH[13C][18O]O2+   2.210e-09   2.027e-09    -8.656    -8.693    -0.037     (0)  
    CaH[13C]O2[18O]+   2.210e-09   2.027e-09    -8.656    -8.693    -0.037     (0)  
    CaH[13C]O[18O]O+   2.210e-09   2.027e-09    -8.656    -8.693    -0.037     (0)  
+   CaH[13C][18O]O2+   2.210e-09   2.027e-09    -8.656    -8.693    -0.037     (0)  
    Ca[13C]O2[18O]   3.640e-10   3.646e-10    -9.439    -9.438     0.001     (0)  
-   H[13C][18O]O[18O]-   2.088e-10   1.910e-10    -9.680    -9.719    -0.039     (0)  
-   H[13C][18O]2O-   2.088e-10   1.910e-10    -9.680    -9.719    -0.039     (0)  
    H[13C]O[18O]2-   2.088e-10   1.910e-10    -9.680    -9.719    -0.039     (0)  
+   H[13C][18O]2O-   2.088e-10   1.910e-10    -9.680    -9.719    -0.039     (0)  
+   H[13C][18O]O[18O]-   2.088e-10   1.910e-10    -9.680    -9.719    -0.039     (0)  
    [13C]O2[18O]-2   1.867e-10   1.308e-10    -9.729    -9.883    -0.155     (0)  
 [14C](-4)     0.000e+00
-   [14C]H4         0.000e+00   0.000e+00  -139.065  -139.064     0.001     (0)  
+   [14C]H4         0.000e+00   0.000e+00  -137.992  -137.991     0.001     (0)  
 [14C](4)      8.361e-16
    H[14C]O3-       6.754e-16   6.179e-16   -15.170   -15.209    -0.039     (0)  
    [14C]O2         1.405e-16   1.408e-16   -15.852   -15.852     0.001     (0)  
    CaH[14C]O3+     1.426e-17   1.308e-17   -16.846   -16.883    -0.037     (0)  
-   H[14C][18O]O2-   1.348e-18   1.233e-18   -17.870   -17.909    -0.039     (0)  
-   H[14C]O[18O]O-   1.348e-18   1.233e-18   -17.870   -17.909    -0.039     (0)  
    H[14C]O2[18O]-   1.348e-18   1.233e-18   -17.870   -17.909    -0.039     (0)  
+   H[14C]O[18O]O-   1.348e-18   1.233e-18   -17.870   -17.909    -0.039     (0)  
+   H[14C][18O]O2-   1.348e-18   1.233e-18   -17.870   -17.909    -0.039     (0)  
    Ca[14C]O3       7.818e-19   7.831e-19   -18.107   -18.106     0.001     (0)  
    [14C]O[18O]     5.844e-19   5.853e-19   -18.233   -18.233     0.001     (0)  
    [14C]O3-2       4.011e-19   2.810e-19   -18.397   -18.551    -0.155     (0)  
    CaH[14C]O2[18O]+   2.846e-20   2.610e-20   -19.546   -19.583    -0.037     (0)  
-   CaH[14C][18O]O2+   2.846e-20   2.610e-20   -19.546   -19.583    -0.037     (0)  
    CaH[14C]O[18O]O+   2.846e-20   2.610e-20   -19.546   -19.583    -0.037     (0)  
+   CaH[14C][18O]O2+   2.846e-20   2.610e-20   -19.546   -19.583    -0.037     (0)  
    Ca[14C]O2[18O]   4.680e-21   4.688e-21   -20.330   -20.329     0.001     (0)  
    H[14C]O[18O]2-   2.689e-21   2.460e-21   -20.570   -20.609    -0.039     (0)  
    H[14C][18O]2O-   2.689e-21   2.460e-21   -20.570   -20.609    -0.039     (0)  
@@ -41071,29 +41032,29 @@ O(0)          1.053e-12
 [18O](-2)     1.109e-01
    H2[18O]         1.108e-01   1.991e-03    -0.955    -2.701    -1.746     (0)  
    HCO2[18O]-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
-   HC[18O]O2-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    HCO[18O]O-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
+   HC[18O]O2-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-[18O](0)      2.097e-15
-   O[18O]          2.093e-15   2.096e-15   -14.679   -14.679     0.001     (0)  
-   [18O]2          2.088e-18   2.091e-18   -17.680   -17.680     0.001     (0)  
+[18O](0)      6.097e-16
+   O[18O]          6.085e-16   6.095e-16   -15.216   -15.215     0.001     (0)  
+   [18O]2          6.070e-19   6.080e-19   -18.217   -18.216     0.001     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
   [13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
-  [13C]H4(g)     -125.31   -128.17   -2.86  [13C]H4
+  [13C]H4(g)     -124.24   -127.10   -2.86  [13C]H4
   [13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
   [13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
   [14C][18O]2(g)  -19.75    -21.25   -1.50  [14C][18O]2
-  [14C]H4(g)     -136.20   -139.06   -2.86  [14C]H4
+  [14C]H4(g)     -135.13   -137.99   -2.86  [14C]H4
   [14C]O2(g)      -14.38    -15.85   -1.47  [14C]O2
   [14C]O[18O](g)  -16.76    -18.55   -1.79  [14C]O[18O]
-  [18O]2(g)       -15.39    -17.68   -2.29  [18O]2
+  [18O]2(g)       -15.93    -18.22   -2.29  [18O]2
   C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
   Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
   Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
@@ -41107,14 +41068,14 @@ O(0)          1.053e-12
   CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
   CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
   Calcite          -0.01     -8.49   -8.48  CaCO3
-  CH4(g)         -123.35   -126.21   -2.86  CH4
+  CH4(g)         -122.28   -125.14   -2.86  CH4
   CO2(g)           -1.53     -3.00   -1.47  CO2
   CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-  H2(g)           -36.90    -40.05   -3.15  H2
+  H2(g)           -36.63    -39.78   -3.15  H2
   H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
   H2O(g)           -1.51     -0.00    1.51  H2O
-  O2(g)            -9.39    -12.28   -2.89  O2
-  O[18O](g)       -12.09    -14.98   -2.89  O[18O]
+  O2(g)            -9.92    -12.82   -2.89  O2
+  O[18O](g)       -12.62    -15.52   -2.89  O[18O]
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -41204,12 +41165,12 @@ Calcite                                     2.31e-02
 
 Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
 Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
-Alpha 18O O2(aq)/H2O(l)                           1   -2.2593e-09             0
+Alpha 18O O2(aq)/H2O(l)                           1   -2.2797e-09             0
 Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1    -5.218e-12             0
+Alpha 18O HCO3-/H2O(l)                            1   -8.8818e-13             0
 Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
 Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1   -1.6196e-09             0
+Alpha 18O CO3-2/H2O(l)                            1   -1.7285e-09             0
 Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
 Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
 Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
@@ -41229,14 +41190,14 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.989      Charge balance
-                                       pe  =  11.461      Adjusted to redox equilibrium
+                                       pe  =  11.327      Adjusted to redox equilibrium
                         Activity of water  =   0.998
                  Ionic strength (mol/kgw)  =   7.138e-03
                        Mass of water (kg)  =   9.971e-01
                  Total alkalinity (eq/kg)  =   4.902e-03
                        Total CO2 (mol/kg)  =   5.840e-03
-                         Temperature (�C)  =  25.00
-                  Electrical balance (eq)  =   3.532e-13
+                         Temperature (°C)  =  25.00
+                  Electrical balance (eq)  =   1.822e-13
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
                                Iterations  =   2
                                   Total H  = 1.110126e+02
@@ -41245,30 +41206,30 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm�/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
    H3O+            1.111e-07   1.027e-07    -6.954    -6.989    -0.034      0.00
    OH-             1.063e-07   9.713e-08    -6.973    -7.013    -0.039     (0)  
    H2O             5.556e+01   9.980e-01     1.745    -0.001     0.000     18.07
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -126.199  -126.199     0.001     (0)  
+   CH4             0.000e+00   0.000e+00  -125.131  -125.130     0.001     (0)  
 C(4)          5.840e-03
    HCO3-           4.704e-03   4.303e-03    -2.328    -2.366    -0.039     (0)  
    CO2             9.958e-04   9.974e-04    -3.002    -3.001     0.001     (0)  
    CaHCO3+         9.932e-05   9.111e-05    -4.003    -4.040    -0.037     (0)  
-   HCO[18O]O-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    HCO2[18O]-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
+   HCO[18O]O-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    HC[18O]O2-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    CaCO3           5.461e-06   5.470e-06    -5.263    -5.262     0.001     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CO3-2           2.801e-06   1.962e-06    -5.553    -5.707    -0.155     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-   HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HCO[18O]2-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HC[18O]2O-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
+   HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    CO2[18O]-2      1.677e-08   1.175e-08    -7.776    -7.930    -0.155     (0)  
 Ca            2.451e-03
    Ca+2            2.345e-03   1.659e-03    -2.630    -2.780    -0.150     (0)  
@@ -41276,23 +41237,23 @@ Ca            2.451e-03
    CaCO3           5.461e-06   5.470e-06    -5.263    -5.262     0.001     (0)  
    CaH[13C]O3+     1.108e-06   1.016e-06    -5.956    -5.993    -0.037     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    Ca[13C]O3       6.082e-08   6.092e-08    -7.216    -7.215     0.001     (0)  
    CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-H(0)          0.000e+00
-   H2              0.000e+00   0.000e+00   -40.048   -40.047     0.001     (0)  
-O(0)          1.035e-12
-   O2              5.156e-13   5.165e-13   -12.288   -12.287     0.001     (0)  
-   O[18O]          2.058e-15   2.061e-15   -14.687   -14.686     0.001     (0)  
+H(0)          3.311e-40
+   H2              1.656e-40   1.658e-40   -39.781   -39.780     0.001     (0)  
+O(0)          3.027e-13
+   O2              1.507e-13   1.510e-13   -12.822   -12.821     0.001     (0)  
+   O[18O]          6.015e-16   6.025e-16   -15.221   -15.220     0.001     (0)  
 [13C](-4)     0.000e+00
-   [13C]H4         0.000e+00   0.000e+00  -128.156  -128.155     0.001     (0)  
+   [13C]H4         0.000e+00   0.000e+00  -127.087  -127.087     0.001     (0)  
 [13C](4)      6.504e-05
    H[13C]O3-       5.246e-05   4.799e-05    -4.280    -4.319    -0.039     (0)  
    [13C]O2         1.101e-05   1.103e-05    -4.958    -4.957     0.001     (0)  
    CaH[13C]O3+     1.108e-06   1.016e-06    -5.956    -5.993    -0.037     (0)  
-   H[13C]O[18O]O-   1.047e-07   9.576e-08    -6.980    -7.019    -0.039     (0)  
    H[13C]O2[18O]-   1.047e-07   9.576e-08    -6.980    -7.019    -0.039     (0)  
+   H[13C]O[18O]O-   1.047e-07   9.576e-08    -6.980    -7.019    -0.039     (0)  
    H[13C][18O]O2-   1.047e-07   9.576e-08    -6.980    -7.019    -0.039     (0)  
    Ca[13C]O3       6.082e-08   6.092e-08    -7.216    -7.215     0.001     (0)  
    [13C]O[18O]     4.579e-08   4.586e-08    -7.339    -7.339     0.001     (0)  
@@ -41301,56 +41262,56 @@ O(0)          1.035e-12
    CaH[13C]O[18O]O+   2.210e-09   2.027e-09    -8.656    -8.693    -0.037     (0)  
    CaH[13C][18O]O2+   2.210e-09   2.027e-09    -8.656    -8.693    -0.037     (0)  
    Ca[13C]O2[18O]   3.640e-10   3.646e-10    -9.439    -9.438     0.001     (0)  
-   H[13C][18O]O[18O]-   2.088e-10   1.911e-10    -9.680    -9.719    -0.039     (0)  
-   H[13C][18O]2O-   2.088e-10   1.911e-10    -9.680    -9.719    -0.039     (0)  
    H[13C]O[18O]2-   2.088e-10   1.911e-10    -9.680    -9.719    -0.039     (0)  
+   H[13C][18O]2O-   2.088e-10   1.911e-10    -9.680    -9.719    -0.039     (0)  
+   H[13C][18O]O[18O]-   2.088e-10   1.911e-10    -9.680    -9.719    -0.039     (0)  
    [13C]O2[18O]-2   1.867e-10   1.308e-10    -9.729    -9.883    -0.155     (0)  
 [14C](-4)     0.000e+00
-   [14C]H4         0.000e+00   0.000e+00  -139.057  -139.057     0.001     (0)  
+   [14C]H4         0.000e+00   0.000e+00  -137.989  -137.988     0.001     (0)  
 [14C](4)      8.216e-16
    H[14C]O3-       6.637e-16   6.072e-16   -15.178   -15.217    -0.039     (0)  
    [14C]O2         1.381e-16   1.383e-16   -15.860   -15.859     0.001     (0)  
    CaH[14C]O3+     1.402e-17   1.286e-17   -16.853   -16.891    -0.037     (0)  
-   H[14C][18O]O2-   1.324e-18   1.211e-18   -17.878   -17.917    -0.039     (0)  
-   H[14C]O[18O]O-   1.324e-18   1.211e-18   -17.878   -17.917    -0.039     (0)  
    H[14C]O2[18O]-   1.324e-18   1.211e-18   -17.878   -17.917    -0.039     (0)  
+   H[14C]O[18O]O-   1.324e-18   1.211e-18   -17.878   -17.917    -0.039     (0)  
+   H[14C][18O]O2-   1.324e-18   1.211e-18   -17.878   -17.917    -0.039     (0)  
    Ca[14C]O3       7.683e-19   7.696e-19   -18.114   -18.114     0.001     (0)  
    [14C]O[18O]     5.743e-19   5.752e-19   -18.241   -18.240     0.001     (0)  
    [14C]O3-2       3.941e-19   2.761e-19   -18.404   -18.559    -0.155     (0)  
    CaH[14C]O2[18O]+   2.796e-20   2.565e-20   -19.553   -19.591    -0.037     (0)  
-   CaH[14C][18O]O2+   2.796e-20   2.565e-20   -19.553   -19.591    -0.037     (0)  
    CaH[14C]O[18O]O+   2.796e-20   2.565e-20   -19.553   -19.591    -0.037     (0)  
+   CaH[14C][18O]O2+   2.796e-20   2.565e-20   -19.553   -19.591    -0.037     (0)  
    Ca[14C]O2[18O]   4.599e-21   4.606e-21   -20.337   -20.337     0.001     (0)  
+   H[14C]O[18O]2-   2.642e-21   2.417e-21   -20.578   -20.617    -0.039     (0)  
    H[14C][18O]2O-   2.642e-21   2.417e-21   -20.578   -20.617    -0.039     (0)  
    H[14C][18O]O[18O]-   2.642e-21   2.417e-21   -20.578   -20.617    -0.039     (0)  
-   H[14C]O[18O]2-   2.642e-21   2.417e-21   -20.578   -20.617    -0.039     (0)  
    [14C]O2[18O]-2   2.359e-21   1.653e-21   -20.627   -20.782    -0.155     (0)  
 [18O](-2)     1.109e-01
    H2[18O]         1.108e-01   1.991e-03    -0.955    -2.701    -1.746     (0)  
    HCO2[18O]-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
-   HC[18O]O2-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    HCO[18O]O-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
+   HC[18O]O2-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-[18O](0)      2.062e-15
-   O[18O]          2.058e-15   2.061e-15   -14.687   -14.686     0.001     (0)  
-   [18O]2          2.053e-18   2.056e-18   -17.688   -17.687     0.001     (0)  
+   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+[18O](0)      6.027e-16
+   O[18O]          6.015e-16   6.025e-16   -15.221   -15.220     0.001     (0)  
+   [18O]2          6.000e-19   6.010e-19   -18.222   -18.221     0.001     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
   [13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
-  [13C]H4(g)     -125.30   -128.16   -2.86  [13C]H4
+  [13C]H4(g)     -124.23   -127.09   -2.86  [13C]H4
   [13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
   [13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
   [14C][18O]2(g)  -19.76    -21.26   -1.50  [14C][18O]2
-  [14C]H4(g)     -136.20   -139.06   -2.86  [14C]H4
+  [14C]H4(g)     -135.13   -137.99   -2.86  [14C]H4
   [14C]O2(g)      -14.39    -15.86   -1.47  [14C]O2
   [14C]O[18O](g)  -16.77    -18.56   -1.79  [14C]O[18O]
-  [18O]2(g)       -15.40    -17.69   -2.29  [18O]2
+  [18O]2(g)       -15.93    -18.22   -2.29  [18O]2
   C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
   Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
   Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
@@ -41364,14 +41325,14 @@ O(0)          1.035e-12
   CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
   CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
   Calcite          -0.01     -8.49   -8.48  CaCO3
-  CH4(g)         -123.34   -126.20   -2.86  CH4
+  CH4(g)         -122.27   -125.13   -2.86  CH4
   CO2(g)           -1.53     -3.00   -1.47  CO2
   CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-  H2(g)           -36.90    -40.05   -3.15  H2
+  H2(g)           -36.63    -39.78   -3.15  H2
   H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
   H2O(g)           -1.51     -0.00    1.51  H2O
-  O2(g)            -9.39    -12.29   -2.89  O2
-  O[18O](g)       -12.09    -14.99   -2.89  O[18O]
+  O2(g)            -9.93    -12.82   -2.89  O2
+  O[18O](g)       -12.63    -15.52   -2.89  O[18O]
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -41461,12 +41422,12 @@ Calcite                                     2.36e-02
 
 Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
 Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
-Alpha 18O O2(aq)/H2O(l)                           1   -2.2353e-09             0
+Alpha 18O O2(aq)/H2O(l)                           1   -2.2569e-09             0
 Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1    -5.218e-12             0
+Alpha 18O HCO3-/H2O(l)                            1   -6.3283e-12             0
 Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
 Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1   -1.6441e-09             0
+Alpha 18O CO3-2/H2O(l)                            1   -1.6174e-09             0
 Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
 Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
 Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
@@ -41486,14 +41447,14 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.989      Charge balance
-                                       pe  =  11.461      Adjusted to redox equilibrium
+                                       pe  =  11.326      Adjusted to redox equilibrium
                         Activity of water  =   0.998
                  Ionic strength (mol/kgw)  =   7.138e-03
                        Mass of water (kg)  =   9.971e-01
                  Total alkalinity (eq/kg)  =   4.902e-03
                        Total CO2 (mol/kg)  =   5.840e-03
-                         Temperature (�C)  =  25.00
-                  Electrical balance (eq)  =   3.532e-13
+                         Temperature (°C)  =  25.00
+                  Electrical balance (eq)  =   1.822e-13
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
                                Iterations  =   2
                                   Total H  = 1.110126e+02
@@ -41502,20 +41463,20 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm�/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
    H3O+            1.111e-07   1.027e-07    -6.954    -6.989    -0.034      0.00
    OH-             1.063e-07   9.713e-08    -6.973    -7.013    -0.039     (0)  
    H2O             5.556e+01   9.980e-01     1.745    -0.001     0.000     18.07
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -126.196  -126.195     0.001     (0)  
+   CH4             0.000e+00   0.000e+00  -125.120  -125.119     0.001     (0)  
 C(4)          5.840e-03
    HCO3-           4.704e-03   4.303e-03    -2.328    -2.366    -0.039     (0)  
    CO2             9.958e-04   9.974e-04    -3.002    -3.001     0.001     (0)  
    CaHCO3+         9.932e-05   9.111e-05    -4.003    -4.040    -0.037     (0)  
    HCO2[18O]-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
-   HC[18O]O2-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    HCO[18O]O-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
+   HC[18O]O2-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    CaCO3           5.461e-06   5.470e-06    -5.263    -5.262     0.001     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CO3-2           2.801e-06   1.962e-06    -5.553    -5.707    -0.155     (0)  
@@ -41523,9 +41484,9 @@ C(4)          5.840e-03
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-   HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HCO[18O]2-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HC[18O]2O-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
+   HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    CO2[18O]-2      1.677e-08   1.175e-08    -7.776    -7.930    -0.155     (0)  
 Ca            2.451e-03
    Ca+2            2.345e-03   1.659e-03    -2.630    -2.780    -0.150     (0)  
@@ -41533,81 +41494,81 @@ Ca            2.451e-03
    CaCO3           5.461e-06   5.470e-06    -5.263    -5.262     0.001     (0)  
    CaH[13C]O3+     1.108e-06   1.016e-06    -5.956    -5.993    -0.037     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    Ca[13C]O3       6.082e-08   6.092e-08    -7.216    -7.215     0.001     (0)  
    CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-H(0)          0.000e+00
-   H2              0.000e+00   0.000e+00   -40.047   -40.047     0.001     (0)  
-O(0)          1.031e-12
-   O2              5.136e-13   5.144e-13   -12.289   -12.289     0.001     (0)  
-   O[18O]          2.049e-15   2.053e-15   -14.688   -14.688     0.001     (0)  
+H(0)          3.333e-40
+   H2              1.667e-40   1.669e-40   -39.778   -39.777     0.001     (0)  
+O(0)          2.987e-13
+   O2              1.487e-13   1.490e-13   -12.828   -12.827     0.001     (0)  
+   O[18O]          5.935e-16   5.945e-16   -15.227   -15.226     0.001     (0)  
 [13C](-4)     0.000e+00
-   [13C]H4         0.000e+00   0.000e+00  -128.152  -128.152     0.001     (0)  
+   [13C]H4         0.000e+00   0.000e+00  -127.076  -127.075     0.001     (0)  
 [13C](4)      6.504e-05
    H[13C]O3-       5.246e-05   4.800e-05    -4.280    -4.319    -0.039     (0)  
    [13C]O2         1.101e-05   1.103e-05    -4.958    -4.957     0.001     (0)  
    CaH[13C]O3+     1.108e-06   1.016e-06    -5.956    -5.993    -0.037     (0)  
    H[13C]O2[18O]-   1.047e-07   9.576e-08    -6.980    -7.019    -0.039     (0)  
-   H[13C][18O]O2-   1.047e-07   9.576e-08    -6.980    -7.019    -0.039     (0)  
    H[13C]O[18O]O-   1.047e-07   9.576e-08    -6.980    -7.019    -0.039     (0)  
+   H[13C][18O]O2-   1.047e-07   9.576e-08    -6.980    -7.019    -0.039     (0)  
    Ca[13C]O3       6.082e-08   6.092e-08    -7.216    -7.215     0.001     (0)  
    [13C]O[18O]     4.579e-08   4.586e-08    -7.339    -7.339     0.001     (0)  
    [13C]O3-2       3.120e-08   2.186e-08    -7.506    -7.660    -0.155     (0)  
+   CaH[13C]O2[18O]+   2.210e-09   2.028e-09    -8.656    -8.693    -0.037     (0)  
    CaH[13C]O[18O]O+   2.210e-09   2.028e-09    -8.656    -8.693    -0.037     (0)  
    CaH[13C][18O]O2+   2.210e-09   2.028e-09    -8.656    -8.693    -0.037     (0)  
-   CaH[13C]O2[18O]+   2.210e-09   2.028e-09    -8.656    -8.693    -0.037     (0)  
    Ca[13C]O2[18O]   3.640e-10   3.646e-10    -9.439    -9.438     0.001     (0)  
-   H[13C][18O]O[18O]-   2.088e-10   1.911e-10    -9.680    -9.719    -0.039     (0)  
-   H[13C][18O]2O-   2.088e-10   1.911e-10    -9.680    -9.719    -0.039     (0)  
    H[13C]O[18O]2-   2.088e-10   1.911e-10    -9.680    -9.719    -0.039     (0)  
+   H[13C][18O]2O-   2.088e-10   1.911e-10    -9.680    -9.719    -0.039     (0)  
+   H[13C][18O]O[18O]-   2.088e-10   1.911e-10    -9.680    -9.719    -0.039     (0)  
    [13C]O2[18O]-2   1.867e-10   1.308e-10    -9.729    -9.883    -0.155     (0)  
 [14C](-4)     0.000e+00
-   [14C]H4         0.000e+00   0.000e+00  -139.061  -139.061     0.001     (0)  
+   [14C]H4         0.000e+00   0.000e+00  -137.985  -137.984     0.001     (0)  
 [14C](4)      8.077e-16
    H[14C]O3-       6.524e-16   5.969e-16   -15.185   -15.224    -0.039     (0)  
    [14C]O2         1.358e-16   1.360e-16   -15.867   -15.867     0.001     (0)  
    CaH[14C]O3+     1.378e-17   1.264e-17   -16.861   -16.898    -0.037     (0)  
-   H[14C][18O]O2-   1.302e-18   1.191e-18   -17.885   -17.924    -0.039     (0)  
-   H[14C]O[18O]O-   1.302e-18   1.191e-18   -17.885   -17.924    -0.039     (0)  
    H[14C]O2[18O]-   1.302e-18   1.191e-18   -17.885   -17.924    -0.039     (0)  
+   H[14C]O[18O]O-   1.302e-18   1.191e-18   -17.885   -17.924    -0.039     (0)  
+   H[14C][18O]O2-   1.302e-18   1.191e-18   -17.885   -17.924    -0.039     (0)  
    Ca[14C]O3       7.553e-19   7.565e-19   -18.122   -18.121     0.001     (0)  
    [14C]O[18O]     5.645e-19   5.654e-19   -18.248   -18.248     0.001     (0)  
    [14C]O3-2       3.874e-19   2.714e-19   -18.412   -18.566    -0.155     (0)  
    CaH[14C]O2[18O]+   2.749e-20   2.522e-20   -19.561   -19.598    -0.037     (0)  
-   CaH[14C][18O]O2+   2.749e-20   2.522e-20   -19.561   -19.598    -0.037     (0)  
    CaH[14C]O[18O]O+   2.749e-20   2.522e-20   -19.561   -19.598    -0.037     (0)  
+   CaH[14C][18O]O2+   2.749e-20   2.522e-20   -19.561   -19.598    -0.037     (0)  
    Ca[14C]O2[18O]   4.521e-21   4.528e-21   -20.345   -20.344     0.001     (0)  
-   H[14C][18O]O[18O]-   2.597e-21   2.376e-21   -20.586   -20.624    -0.039     (0)  
    H[14C]O[18O]2-   2.597e-21   2.376e-21   -20.586   -20.624    -0.039     (0)  
    H[14C][18O]2O-   2.597e-21   2.376e-21   -20.586   -20.624    -0.039     (0)  
+   H[14C][18O]O[18O]-   2.597e-21   2.376e-21   -20.586   -20.624    -0.039     (0)  
    [14C]O2[18O]-2   2.319e-21   1.625e-21   -20.635   -20.789    -0.155     (0)  
 [18O](-2)     1.109e-01
    H2[18O]         1.108e-01   1.991e-03    -0.955    -2.701    -1.746     (0)  
    HCO2[18O]-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
-   HC[18O]O2-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    HCO[18O]O-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
+   HC[18O]O2-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-[18O](0)      2.054e-15
-   O[18O]          2.049e-15   2.053e-15   -14.688   -14.688     0.001     (0)  
-   [18O]2          2.045e-18   2.048e-18   -17.689   -17.689     0.001     (0)  
+[18O](0)      5.947e-16
+   O[18O]          5.935e-16   5.945e-16   -15.227   -15.226     0.001     (0)  
+   [18O]2          5.921e-19   5.931e-19   -18.228   -18.227     0.001     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
   [13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
-  [13C]H4(g)     -125.29   -128.15   -2.86  [13C]H4
+  [13C]H4(g)     -124.22   -127.08   -2.86  [13C]H4
   [13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
   [13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
   [14C][18O]2(g)  -19.76    -21.27   -1.50  [14C][18O]2
-  [14C]H4(g)     -136.20   -139.06   -2.86  [14C]H4
+  [14C]H4(g)     -135.12   -137.98   -2.86  [14C]H4
   [14C]O2(g)      -14.40    -15.87   -1.47  [14C]O2
   [14C]O[18O](g)  -16.78    -18.57   -1.79  [14C]O[18O]
-  [18O]2(g)       -15.40    -17.69   -2.29  [18O]2
+  [18O]2(g)       -15.94    -18.23   -2.29  [18O]2
   C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
   Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
   Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
@@ -41621,14 +41582,14 @@ O(0)          1.031e-12
   CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
   CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
   Calcite          -0.01     -8.49   -8.48  CaCO3
-  CH4(g)         -123.34   -126.20   -2.86  CH4
+  CH4(g)         -122.26   -125.12   -2.86  CH4
   CO2(g)           -1.53     -3.00   -1.47  CO2
   CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-  H2(g)           -36.90    -40.05   -3.15  H2
+  H2(g)           -36.63    -39.78   -3.15  H2
   H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
   H2O(g)           -1.51     -0.00    1.51  H2O
-  O2(g)            -9.40    -12.29   -2.89  O2
-  O[18O](g)       -12.10    -14.99   -2.89  O[18O]
+  O2(g)            -9.93    -12.83   -2.89  O2
+  O[18O](g)       -12.63    -15.53   -2.89  O[18O]
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -41718,12 +41679,12 @@ Calcite                                     2.41e-02
 
 Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
 Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
-Alpha 18O O2(aq)/H2O(l)                           1   -2.2249e-09             0
+Alpha 18O O2(aq)/H2O(l)                           1   -2.2464e-09             0
 Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1   -2.9976e-12             0
+Alpha 18O HCO3-/H2O(l)                            1   -3.8858e-12             0
 Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
 Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1   -1.6646e-09             0
+Alpha 18O CO3-2/H2O(l)                            1     -1.57e-09             0
 Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
 Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
 Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
@@ -41743,14 +41704,14 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.989      Charge balance
-                                       pe  =  11.458      Adjusted to redox equilibrium
+                                       pe  =  11.321      Adjusted to redox equilibrium
                         Activity of water  =   0.998
                  Ionic strength (mol/kgw)  =   7.138e-03
                        Mass of water (kg)  =   9.971e-01
                  Total alkalinity (eq/kg)  =   4.902e-03
                        Total CO2 (mol/kg)  =   5.840e-03
-                         Temperature (�C)  =  25.00
-                  Electrical balance (eq)  =   3.532e-13
+                         Temperature (°C)  =  25.00
+                  Electrical balance (eq)  =   1.821e-13
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
                                Iterations  =   2
                                   Total H  = 1.110126e+02
@@ -41759,30 +41720,30 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm�/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
    H3O+            1.111e-07   1.027e-07    -6.954    -6.989    -0.034      0.00
    OH-             1.063e-07   9.713e-08    -6.973    -7.013    -0.039     (0)  
    H2O             5.556e+01   9.980e-01     1.745    -0.001     0.000     18.07
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -126.173  -126.172     0.001     (0)  
+   CH4             0.000e+00   0.000e+00  -125.082  -125.081     0.001     (0)  
 C(4)          5.840e-03
    HCO3-           4.704e-03   4.303e-03    -2.328    -2.366    -0.039     (0)  
    CO2             9.958e-04   9.974e-04    -3.002    -3.001     0.001     (0)  
    CaHCO3+         9.932e-05   9.111e-05    -4.003    -4.040    -0.037     (0)  
-   HC[18O]O2-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    HCO2[18O]-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
+   HCO[18O]O-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
+   HC[18O]O2-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    CaCO3           5.461e-06   5.470e-06    -5.263    -5.262     0.001     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CO3-2           2.801e-06   1.962e-06    -5.553    -5.707    -0.155     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-   HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HCO[18O]2-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HC[18O]2O-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
+   HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    CO2[18O]-2      1.677e-08   1.175e-08    -7.776    -7.930    -0.155     (0)  
 Ca            2.451e-03
    Ca+2            2.345e-03   1.659e-03    -2.630    -2.780    -0.150     (0)  
@@ -41790,50 +41751,50 @@ Ca            2.451e-03
    CaCO3           5.461e-06   5.470e-06    -5.263    -5.262     0.001     (0)  
    CaH[13C]O3+     1.108e-06   1.016e-06    -5.956    -5.993    -0.037     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    Ca[13C]O3       6.082e-08   6.092e-08    -7.216    -7.215     0.001     (0)  
    CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-H(0)          0.000e+00
-   H2              0.000e+00   0.000e+00   -40.042   -40.041     0.001     (0)  
-O(0)          1.004e-12
-   O2              5.002e-13   5.010e-13   -12.301   -12.300     0.001     (0)  
-   O[18O]          1.996e-15   1.999e-15   -14.700   -14.699     0.001     (0)  
+H(0)          3.406e-40
+   H2              1.703e-40   1.706e-40   -39.769   -39.768     0.001     (0)  
+O(0)          2.860e-13
+   O2              1.424e-13   1.426e-13   -12.846   -12.846     0.001     (0)  
+   O[18O]          5.683e-16   5.692e-16   -15.245   -15.245     0.001     (0)  
 [13C](-4)     0.000e+00
-   [13C]H4         0.000e+00   0.000e+00  -128.129  -128.129     0.001     (0)  
+   [13C]H4         0.000e+00   0.000e+00  -127.038  -127.037     0.001     (0)  
 [13C](4)      6.504e-05
    H[13C]O3-       5.246e-05   4.800e-05    -4.280    -4.319    -0.039     (0)  
    [13C]O2         1.101e-05   1.103e-05    -4.958    -4.957     0.001     (0)  
    CaH[13C]O3+     1.108e-06   1.016e-06    -5.956    -5.993    -0.037     (0)  
-   H[13C][18O]O2-   1.047e-07   9.576e-08    -6.980    -7.019    -0.039     (0)  
-   H[13C]O[18O]O-   1.047e-07   9.576e-08    -6.980    -7.019    -0.039     (0)  
    H[13C]O2[18O]-   1.047e-07   9.576e-08    -6.980    -7.019    -0.039     (0)  
+   H[13C]O[18O]O-   1.047e-07   9.576e-08    -6.980    -7.019    -0.039     (0)  
+   H[13C][18O]O2-   1.047e-07   9.576e-08    -6.980    -7.019    -0.039     (0)  
    Ca[13C]O3       6.082e-08   6.092e-08    -7.216    -7.215     0.001     (0)  
    [13C]O[18O]     4.579e-08   4.586e-08    -7.339    -7.339     0.001     (0)  
    [13C]O3-2       3.120e-08   2.186e-08    -7.506    -7.660    -0.155     (0)  
-   CaH[13C][18O]O2+   2.210e-09   2.028e-09    -8.656    -8.693    -0.037     (0)  
    CaH[13C]O2[18O]+   2.210e-09   2.028e-09    -8.656    -8.693    -0.037     (0)  
    CaH[13C]O[18O]O+   2.210e-09   2.028e-09    -8.656    -8.693    -0.037     (0)  
+   CaH[13C][18O]O2+   2.210e-09   2.028e-09    -8.656    -8.693    -0.037     (0)  
    Ca[13C]O2[18O]   3.640e-10   3.646e-10    -9.439    -9.438     0.001     (0)  
-   H[13C][18O]O[18O]-   2.088e-10   1.911e-10    -9.680    -9.719    -0.039     (0)  
-   H[13C][18O]2O-   2.088e-10   1.911e-10    -9.680    -9.719    -0.039     (0)  
    H[13C]O[18O]2-   2.088e-10   1.911e-10    -9.680    -9.719    -0.039     (0)  
+   H[13C][18O]2O-   2.088e-10   1.911e-10    -9.680    -9.719    -0.039     (0)  
+   H[13C][18O]O[18O]-   2.088e-10   1.911e-10    -9.680    -9.719    -0.039     (0)  
    [13C]O2[18O]-2   1.867e-10   1.308e-10    -9.729    -9.883    -0.155     (0)  
 [14C](-4)     0.000e+00
-   [14C]H4         0.000e+00   0.000e+00  -139.046  -139.045     0.001     (0)  
+   [14C]H4         0.000e+00   0.000e+00  -137.955  -137.954     0.001     (0)  
 [14C](4)      7.942e-16
    H[14C]O3-       6.415e-16   5.869e-16   -15.193   -15.231    -0.039     (0)  
    [14C]O2         1.335e-16   1.337e-16   -15.875   -15.874     0.001     (0)  
    CaH[14C]O3+     1.355e-17   1.243e-17   -16.868   -16.906    -0.037     (0)  
-   H[14C][18O]O2-   1.280e-18   1.171e-18   -17.893   -17.931    -0.039     (0)  
-   H[14C]O[18O]O-   1.280e-18   1.171e-18   -17.893   -17.931    -0.039     (0)  
    H[14C]O2[18O]-   1.280e-18   1.171e-18   -17.893   -17.931    -0.039     (0)  
+   H[14C]O[18O]O-   1.280e-18   1.171e-18   -17.893   -17.931    -0.039     (0)  
+   H[14C][18O]O2-   1.280e-18   1.171e-18   -17.893   -17.931    -0.039     (0)  
    Ca[14C]O3       7.426e-19   7.439e-19   -18.129   -18.129     0.001     (0)  
    [14C]O[18O]     5.551e-19   5.560e-19   -18.256   -18.255     0.001     (0)  
    [14C]O3-2       3.810e-19   2.669e-19   -18.419   -18.574    -0.155     (0)  
    CaH[14C]O2[18O]+   2.703e-20   2.479e-20   -19.568   -19.606    -0.037     (0)  
-   CaH[14C][18O]O2+   2.703e-20   2.479e-20   -19.568   -19.606    -0.037     (0)  
    CaH[14C]O[18O]O+   2.703e-20   2.479e-20   -19.568   -19.606    -0.037     (0)  
+   CaH[14C][18O]O2+   2.703e-20   2.479e-20   -19.568   -19.606    -0.037     (0)  
    Ca[14C]O2[18O]   4.445e-21   4.452e-21   -20.352   -20.351     0.001     (0)  
    H[14C]O[18O]2-   2.554e-21   2.336e-21   -20.593   -20.631    -0.039     (0)  
    H[14C][18O]2O-   2.554e-21   2.336e-21   -20.593   -20.631    -0.039     (0)  
@@ -41842,29 +41803,29 @@ O(0)          1.004e-12
 [18O](-2)     1.109e-01
    H2[18O]         1.108e-01   1.991e-03    -0.955    -2.701    -1.746     (0)  
    HCO2[18O]-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
-   HC[18O]O2-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    HCO[18O]O-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
+   HC[18O]O2-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-[18O](0)      2.000e-15
-   O[18O]          1.996e-15   1.999e-15   -14.700   -14.699     0.001     (0)  
-   [18O]2          1.991e-18   1.994e-18   -17.701   -17.700     0.001     (0)  
+   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+[18O](0)      5.694e-16
+   O[18O]          5.683e-16   5.692e-16   -15.245   -15.245     0.001     (0)  
+   [18O]2          5.669e-19   5.678e-19   -18.246   -18.246     0.001     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
   [13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
-  [13C]H4(g)     -125.27   -128.13   -2.86  [13C]H4
+  [13C]H4(g)     -124.18   -127.04   -2.86  [13C]H4
   [13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
   [13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
   [14C][18O]2(g)  -19.77    -21.27   -1.50  [14C][18O]2
-  [14C]H4(g)     -136.18   -139.04   -2.86  [14C]H4
+  [14C]H4(g)     -135.09   -137.95   -2.86  [14C]H4
   [14C]O2(g)      -14.41    -15.87   -1.47  [14C]O2
   [14C]O[18O](g)  -16.79    -18.57   -1.79  [14C]O[18O]
-  [18O]2(g)       -15.41    -17.70   -2.29  [18O]2
+  [18O]2(g)       -15.96    -18.25   -2.29  [18O]2
   C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
   Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
   Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
@@ -41878,14 +41839,14 @@ O(0)          1.004e-12
   CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
   CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
   Calcite          -0.01     -8.49   -8.48  CaCO3
-  CH4(g)         -123.31   -126.17   -2.86  CH4
+  CH4(g)         -122.22   -125.08   -2.86  CH4
   CO2(g)           -1.53     -3.00   -1.47  CO2
   CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-  H2(g)           -36.89    -40.04   -3.15  H2
+  H2(g)           -36.62    -39.77   -3.15  H2
   H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
   H2O(g)           -1.51     -0.00    1.51  H2O
-  O2(g)            -9.41    -12.30   -2.89  O2
-  O[18O](g)       -12.11    -15.00   -2.89  O[18O]
+  O2(g)            -9.95    -12.85   -2.89  O2
+  O[18O](g)       -12.65    -15.55   -2.89  O[18O]
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -41975,12 +41936,12 @@ Calcite                                     2.46e-02
 
 Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
 Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
-Alpha 18O O2(aq)/H2O(l)                           1   -2.2619e-09             0
+Alpha 18O O2(aq)/H2O(l)                           1   -2.2834e-09             0
 Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1   -3.2196e-12             0
+Alpha 18O HCO3-/H2O(l)                            1    -4.774e-12             0
 Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
 Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1   -1.6909e-09             0
+Alpha 18O CO3-2/H2O(l)                            1   -1.6622e-09             0
 Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
 Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
 Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
@@ -42000,14 +41961,14 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.989      Charge balance
-                                       pe  =  11.461      Adjusted to redox equilibrium
+                                       pe  =  11.331      Adjusted to redox equilibrium
                         Activity of water  =   0.998
                  Ionic strength (mol/kgw)  =   7.138e-03
                        Mass of water (kg)  =   9.971e-01
                  Total alkalinity (eq/kg)  =   4.902e-03
                        Total CO2 (mol/kg)  =   5.840e-03
-                         Temperature (�C)  =  25.00
-                  Electrical balance (eq)  =   3.532e-13
+                         Temperature (°C)  =  25.00
+                  Electrical balance (eq)  =   1.822e-13
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
                                Iterations  =   2
                                   Total H  = 1.110126e+02
@@ -42016,19 +41977,19 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm�/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
    H3O+            1.111e-07   1.027e-07    -6.954    -6.989    -0.034      0.00
    OH-             1.063e-07   9.713e-08    -6.973    -7.013    -0.039     (0)  
    H2O             5.556e+01   9.980e-01     1.745    -0.001     0.000     18.07
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -126.203  -126.202     0.001     (0)  
+   CH4             0.000e+00   0.000e+00  -125.162  -125.162     0.001     (0)  
 C(4)          5.840e-03
    HCO3-           4.704e-03   4.303e-03    -2.328    -2.366    -0.039     (0)  
    CO2             9.958e-04   9.974e-04    -3.002    -3.001     0.001     (0)  
    CaHCO3+         9.932e-05   9.111e-05    -4.003    -4.040    -0.037     (0)  
-   HCO[18O]O-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    HCO2[18O]-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
+   HCO[18O]O-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    HC[18O]O2-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    CaCO3           5.461e-06   5.470e-06    -5.263    -5.262     0.001     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
@@ -42037,9 +41998,9 @@ C(4)          5.840e-03
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-   HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HCO[18O]2-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HC[18O]2O-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
+   HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    CO2[18O]-2      1.677e-08   1.175e-08    -7.776    -7.930    -0.155     (0)  
 Ca            2.451e-03
    Ca+2            2.345e-03   1.659e-03    -2.630    -2.780    -0.150     (0)  
@@ -42047,23 +42008,23 @@ Ca            2.451e-03
    CaCO3           5.461e-06   5.470e-06    -5.263    -5.262     0.001     (0)  
    CaH[13C]O3+     1.108e-06   1.016e-06    -5.955    -5.993    -0.037     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    Ca[13C]O3       6.082e-08   6.092e-08    -7.216    -7.215     0.001     (0)  
    CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-H(0)          0.000e+00
-   H2              0.000e+00   0.000e+00   -40.049   -40.048     0.001     (0)  
-O(0)          1.039e-12
-   O2              5.176e-13   5.184e-13   -12.286   -12.285     0.001     (0)  
-   O[18O]          2.065e-15   2.069e-15   -14.685   -14.684     0.001     (0)  
+H(0)          3.252e-40
+   H2              1.626e-40   1.629e-40   -39.789   -39.788     0.001     (0)  
+O(0)          3.137e-13
+   O2              1.562e-13   1.565e-13   -12.806   -12.805     0.001     (0)  
+   O[18O]          6.235e-16   6.245e-16   -15.205   -15.204     0.001     (0)  
 [13C](-4)     0.000e+00
-   [13C]H4         0.000e+00   0.000e+00  -128.159  -128.158     0.001     (0)  
+   [13C]H4         0.000e+00   0.000e+00  -127.119  -127.118     0.001     (0)  
 [13C](4)      6.505e-05
    H[13C]O3-       5.247e-05   4.800e-05    -4.280    -4.319    -0.039     (0)  
    [13C]O2         1.101e-05   1.103e-05    -4.958    -4.957     0.001     (0)  
    CaH[13C]O3+     1.108e-06   1.016e-06    -5.955    -5.993    -0.037     (0)  
-   H[13C]O[18O]O-   1.047e-07   9.577e-08    -6.980    -7.019    -0.039     (0)  
    H[13C]O2[18O]-   1.047e-07   9.577e-08    -6.980    -7.019    -0.039     (0)  
+   H[13C]O[18O]O-   1.047e-07   9.577e-08    -6.980    -7.019    -0.039     (0)  
    H[13C][18O]O2-   1.047e-07   9.577e-08    -6.980    -7.019    -0.039     (0)  
    Ca[13C]O3       6.082e-08   6.092e-08    -7.216    -7.215     0.001     (0)  
    [13C]O[18O]     4.579e-08   4.587e-08    -7.339    -7.339     0.001     (0)  
@@ -42072,56 +42033,56 @@ O(0)          1.039e-12
    CaH[13C]O[18O]O+   2.210e-09   2.028e-09    -8.656    -8.693    -0.037     (0)  
    CaH[13C][18O]O2+   2.210e-09   2.028e-09    -8.656    -8.693    -0.037     (0)  
    Ca[13C]O2[18O]   3.641e-10   3.647e-10    -9.439    -9.438     0.001     (0)  
-   H[13C][18O]O[18O]-   2.089e-10   1.911e-10    -9.680    -9.719    -0.039     (0)  
-   H[13C][18O]2O-   2.089e-10   1.911e-10    -9.680    -9.719    -0.039     (0)  
    H[13C]O[18O]2-   2.089e-10   1.911e-10    -9.680    -9.719    -0.039     (0)  
+   H[13C][18O]2O-   2.089e-10   1.911e-10    -9.680    -9.719    -0.039     (0)  
+   H[13C][18O]O[18O]-   2.089e-10   1.911e-10    -9.680    -9.719    -0.039     (0)  
    [13C]O2[18O]-2   1.868e-10   1.308e-10    -9.729    -9.883    -0.155     (0)  
 [14C](-4)     0.000e+00
-   [14C]H4         0.000e+00   0.000e+00  -139.083  -139.082     0.001     (0)  
+   [14C]H4         0.000e+00   0.000e+00  -138.042  -138.042     0.001     (0)  
 [14C](4)      7.811e-16
    H[14C]O3-       6.310e-16   5.772e-16   -15.200   -15.239    -0.039     (0)  
    [14C]O2         1.313e-16   1.315e-16   -15.882   -15.881     0.001     (0)  
    CaH[14C]O3+     1.332e-17   1.222e-17   -16.875   -16.913    -0.037     (0)  
-   H[14C][18O]O2-   1.259e-18   1.152e-18   -17.900   -17.939    -0.039     (0)  
-   H[14C]O[18O]O-   1.259e-18   1.152e-18   -17.900   -17.939    -0.039     (0)  
    H[14C]O2[18O]-   1.259e-18   1.152e-18   -17.900   -17.939    -0.039     (0)  
+   H[14C]O[18O]O-   1.259e-18   1.152e-18   -17.900   -17.939    -0.039     (0)  
+   H[14C][18O]O2-   1.259e-18   1.152e-18   -17.900   -17.939    -0.039     (0)  
    Ca[14C]O3       7.304e-19   7.316e-19   -18.136   -18.136     0.001     (0)  
    [14C]O[18O]     5.459e-19   5.468e-19   -18.263   -18.262     0.001     (0)  
    [14C]O3-2       3.747e-19   2.625e-19   -18.426   -18.581    -0.155     (0)  
    CaH[14C]O2[18O]+   2.658e-20   2.439e-20   -19.575   -19.613    -0.037     (0)  
-   CaH[14C][18O]O2+   2.658e-20   2.439e-20   -19.575   -19.613    -0.037     (0)  
    CaH[14C]O[18O]O+   2.658e-20   2.439e-20   -19.575   -19.613    -0.037     (0)  
+   CaH[14C][18O]O2+   2.658e-20   2.439e-20   -19.575   -19.613    -0.037     (0)  
    Ca[14C]O2[18O]   4.372e-21   4.379e-21   -20.359   -20.359     0.001     (0)  
+   H[14C]O[18O]2-   2.512e-21   2.298e-21   -20.600   -20.639    -0.039     (0)  
    H[14C][18O]2O-   2.512e-21   2.298e-21   -20.600   -20.639    -0.039     (0)  
    H[14C][18O]O[18O]-   2.512e-21   2.298e-21   -20.600   -20.639    -0.039     (0)  
-   H[14C]O[18O]2-   2.512e-21   2.298e-21   -20.600   -20.639    -0.039     (0)  
    [14C]O2[18O]-2   2.243e-21   1.571e-21   -20.649   -20.804    -0.155     (0)  
 [18O](-2)     1.109e-01
    H2[18O]         1.108e-01   1.991e-03    -0.955    -2.701    -1.746     (0)  
    HCO2[18O]-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
-   HC[18O]O2-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    HCO[18O]O-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
+   HC[18O]O2-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-[18O](0)      2.069e-15
-   O[18O]          2.065e-15   2.069e-15   -14.685   -14.684     0.001     (0)  
-   [18O]2          2.060e-18   2.064e-18   -17.686   -17.685     0.001     (0)  
+[18O](0)      6.247e-16
+   O[18O]          6.235e-16   6.245e-16   -15.205   -15.204     0.001     (0)  
+   [18O]2          6.220e-19   6.230e-19   -18.206   -18.206     0.001     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
   [13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
-  [13C]H4(g)     -125.30   -128.16   -2.86  [13C]H4
+  [13C]H4(g)     -124.26   -127.12   -2.86  [13C]H4
   [13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
   [13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
   [14C][18O]2(g)  -19.78    -21.28   -1.50  [14C][18O]2
-  [14C]H4(g)     -136.22   -139.08   -2.86  [14C]H4
+  [14C]H4(g)     -135.18   -138.04   -2.86  [14C]H4
   [14C]O2(g)      -14.41    -15.88   -1.47  [14C]O2
   [14C]O[18O](g)  -16.79    -18.58   -1.79  [14C]O[18O]
-  [18O]2(g)       -15.40    -17.69   -2.29  [18O]2
+  [18O]2(g)       -15.92    -18.21   -2.29  [18O]2
   C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
   Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
   Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
@@ -42135,14 +42096,14 @@ O(0)          1.039e-12
   CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
   CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
   Calcite          -0.01     -8.49   -8.48  CaCO3
-  CH4(g)         -123.34   -126.20   -2.86  CH4
+  CH4(g)         -122.30   -125.16   -2.86  CH4
   CO2(g)           -1.53     -3.00   -1.47  CO2
   CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-  H2(g)           -36.90    -40.05   -3.15  H2
+  H2(g)           -36.64    -39.79   -3.15  H2
   H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
   H2O(g)           -1.51     -0.00    1.51  H2O
-  O2(g)            -9.39    -12.29   -2.89  O2
-  O[18O](g)       -12.09    -14.99   -2.89  O[18O]
+  O2(g)            -9.91    -12.81   -2.89  O2
+  O[18O](g)       -12.61    -15.51   -2.89  O[18O]
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -42232,12 +42193,12 @@ Calcite                                     2.51e-02
 
 Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
 Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
-Alpha 18O O2(aq)/H2O(l)                           1   -2.2495e-09             0
+Alpha 18O O2(aq)/H2O(l)                           1   -2.2371e-09             0
 Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1   -3.2196e-12             0
+Alpha 18O HCO3-/H2O(l)                            1   -3.6637e-12             0
 Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
 Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1   -1.7324e-09             0
+Alpha 18O CO3-2/H2O(l)                            1   -1.6366e-09             0
 Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
 Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
 Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
@@ -42257,14 +42218,14 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.989      Charge balance
-                                       pe  =  11.461      Adjusted to redox equilibrium
+                                       pe  =  11.330      Adjusted to redox equilibrium
                         Activity of water  =   0.998
                  Ionic strength (mol/kgw)  =   7.138e-03
                        Mass of water (kg)  =   9.971e-01
                  Total alkalinity (eq/kg)  =   4.902e-03
                        Total CO2 (mol/kg)  =   5.840e-03
-                         Temperature (�C)  =  25.00
-                  Electrical balance (eq)  =   3.532e-13
+                         Temperature (°C)  =  25.00
+                  Electrical balance (eq)  =   1.821e-13
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
                                Iterations  =   2
                                   Total H  = 1.110126e+02
@@ -42273,30 +42234,30 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm�/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
    H3O+            1.111e-07   1.027e-07    -6.954    -6.989    -0.034      0.00
    OH-             1.063e-07   9.713e-08    -6.973    -7.013    -0.039     (0)  
    H2O             5.556e+01   9.980e-01     1.745    -0.001     0.000     18.07
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -126.200  -126.199     0.001     (0)  
+   CH4             0.000e+00   0.000e+00  -125.154  -125.154     0.001     (0)  
 C(4)          5.840e-03
    HCO3-           4.704e-03   4.303e-03    -2.328    -2.366    -0.039     (0)  
    CO2             9.958e-04   9.974e-04    -3.002    -3.001     0.001     (0)  
    CaHCO3+         9.932e-05   9.111e-05    -4.003    -4.040    -0.037     (0)  
    HCO2[18O]-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
-   HC[18O]O2-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    HCO[18O]O-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
+   HC[18O]O2-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    CaCO3           5.461e-06   5.470e-06    -5.263    -5.262     0.001     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CO3-2           2.801e-06   1.962e-06    -5.553    -5.707    -0.155     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-   HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HCO[18O]2-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HC[18O]2O-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
+   HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    CO2[18O]-2      1.677e-08   1.175e-08    -7.776    -7.930    -0.155     (0)  
 Ca            2.451e-03
    Ca+2            2.345e-03   1.659e-03    -2.630    -2.780    -0.150     (0)  
@@ -42304,81 +42265,81 @@ Ca            2.451e-03
    CaCO3           5.461e-06   5.470e-06    -5.263    -5.262     0.001     (0)  
    CaH[13C]O3+     1.108e-06   1.016e-06    -5.955    -5.993    -0.037     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    Ca[13C]O3       6.083e-08   6.093e-08    -7.216    -7.215     0.001     (0)  
    CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-H(0)          0.000e+00
-   H2              0.000e+00   0.000e+00   -40.048   -40.048     0.001     (0)  
-O(0)          1.036e-12
-   O2              5.161e-13   5.169e-13   -12.287   -12.287     0.001     (0)  
-   O[18O]          2.059e-15   2.063e-15   -14.686   -14.686     0.001     (0)  
+H(0)          3.267e-40
+   H2              1.634e-40   1.636e-40   -39.787   -39.786     0.001     (0)  
+O(0)          3.108e-13
+   O2              1.548e-13   1.551e-13   -12.810   -12.810     0.001     (0)  
+   O[18O]          6.177e-16   6.187e-16   -15.209   -15.209     0.001     (0)  
 [13C](-4)     0.000e+00
-   [13C]H4         0.000e+00   0.000e+00  -128.156  -128.156     0.001     (0)  
+   [13C]H4         0.000e+00   0.000e+00  -127.111  -127.110     0.001     (0)  
 [13C](4)      6.505e-05
    H[13C]O3-       5.247e-05   4.800e-05    -4.280    -4.319    -0.039     (0)  
    [13C]O2         1.101e-05   1.103e-05    -4.958    -4.957     0.001     (0)  
    CaH[13C]O3+     1.108e-06   1.016e-06    -5.955    -5.993    -0.037     (0)  
    H[13C]O2[18O]-   1.047e-07   9.577e-08    -6.980    -7.019    -0.039     (0)  
-   H[13C][18O]O2-   1.047e-07   9.577e-08    -6.980    -7.019    -0.039     (0)  
    H[13C]O[18O]O-   1.047e-07   9.577e-08    -6.980    -7.019    -0.039     (0)  
+   H[13C][18O]O2-   1.047e-07   9.577e-08    -6.980    -7.019    -0.039     (0)  
    Ca[13C]O3       6.083e-08   6.093e-08    -7.216    -7.215     0.001     (0)  
    [13C]O[18O]     4.579e-08   4.587e-08    -7.339    -7.338     0.001     (0)  
    [13C]O3-2       3.120e-08   2.186e-08    -7.506    -7.660    -0.155     (0)  
+   CaH[13C]O2[18O]+   2.211e-09   2.028e-09    -8.655    -8.693    -0.037     (0)  
    CaH[13C]O[18O]O+   2.211e-09   2.028e-09    -8.655    -8.693    -0.037     (0)  
    CaH[13C][18O]O2+   2.211e-09   2.028e-09    -8.655    -8.693    -0.037     (0)  
-   CaH[13C]O2[18O]+   2.211e-09   2.028e-09    -8.655    -8.693    -0.037     (0)  
    Ca[13C]O2[18O]   3.641e-10   3.647e-10    -9.439    -9.438     0.001     (0)  
-   H[13C][18O]O[18O]-   2.089e-10   1.911e-10    -9.680    -9.719    -0.039     (0)  
-   H[13C][18O]2O-   2.089e-10   1.911e-10    -9.680    -9.719    -0.039     (0)  
    H[13C]O[18O]2-   2.089e-10   1.911e-10    -9.680    -9.719    -0.039     (0)  
+   H[13C][18O]2O-   2.089e-10   1.911e-10    -9.680    -9.719    -0.039     (0)  
+   H[13C][18O]O[18O]-   2.089e-10   1.911e-10    -9.680    -9.719    -0.039     (0)  
    [13C]O2[18O]-2   1.868e-10   1.308e-10    -9.729    -9.883    -0.155     (0)  
 [14C](-4)     0.000e+00
-   [14C]H4         0.000e+00   0.000e+00  -139.087  -139.087     0.001     (0)  
+   [14C]H4         0.000e+00   0.000e+00  -138.041  -138.041     0.001     (0)  
 [14C](4)      7.685e-16
    H[14C]O3-       6.208e-16   5.679e-16   -15.207   -15.246    -0.039     (0)  
    [14C]O2         1.292e-16   1.294e-16   -15.889   -15.888     0.001     (0)  
    CaH[14C]O3+     1.311e-17   1.202e-17   -16.882   -16.920    -0.037     (0)  
-   H[14C][18O]O2-   1.239e-18   1.133e-18   -17.907   -17.946    -0.039     (0)  
-   H[14C]O[18O]O-   1.239e-18   1.133e-18   -17.907   -17.946    -0.039     (0)  
    H[14C]O2[18O]-   1.239e-18   1.133e-18   -17.907   -17.946    -0.039     (0)  
+   H[14C]O[18O]O-   1.239e-18   1.133e-18   -17.907   -17.946    -0.039     (0)  
+   H[14C][18O]O2-   1.239e-18   1.133e-18   -17.907   -17.946    -0.039     (0)  
    Ca[14C]O3       7.186e-19   7.198e-19   -18.144   -18.143     0.001     (0)  
    [14C]O[18O]     5.371e-19   5.380e-19   -18.270   -18.269     0.001     (0)  
    [14C]O3-2       3.686e-19   2.582e-19   -18.433   -18.588    -0.155     (0)  
    CaH[14C]O2[18O]+   2.615e-20   2.399e-20   -19.582   -19.620    -0.037     (0)  
-   CaH[14C][18O]O2+   2.615e-20   2.399e-20   -19.582   -19.620    -0.037     (0)  
    CaH[14C]O[18O]O+   2.615e-20   2.399e-20   -19.582   -19.620    -0.037     (0)  
+   CaH[14C][18O]O2+   2.615e-20   2.399e-20   -19.582   -19.620    -0.037     (0)  
    Ca[14C]O2[18O]   4.301e-21   4.308e-21   -20.366   -20.366     0.001     (0)  
-   H[14C][18O]O[18O]-   2.471e-21   2.261e-21   -20.607   -20.646    -0.039     (0)  
    H[14C]O[18O]2-   2.471e-21   2.261e-21   -20.607   -20.646    -0.039     (0)  
    H[14C][18O]2O-   2.471e-21   2.261e-21   -20.607   -20.646    -0.039     (0)  
+   H[14C][18O]O[18O]-   2.471e-21   2.261e-21   -20.607   -20.646    -0.039     (0)  
    [14C]O2[18O]-2   2.206e-21   1.546e-21   -20.656   -20.811    -0.155     (0)  
 [18O](-2)     1.109e-01
    H2[18O]         1.108e-01   1.991e-03    -0.955    -2.701    -1.746     (0)  
    HCO2[18O]-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
-   HC[18O]O2-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    HCO[18O]O-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
+   HC[18O]O2-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-[18O](0)      2.064e-15
-   O[18O]          2.059e-15   2.063e-15   -14.686   -14.686     0.001     (0)  
-   [18O]2          2.054e-18   2.058e-18   -17.687   -17.687     0.001     (0)  
+   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+[18O](0)      6.189e-16
+   O[18O]          6.177e-16   6.187e-16   -15.209   -15.209     0.001     (0)  
+   [18O]2          6.162e-19   6.172e-19   -18.210   -18.210     0.001     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
   [13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
-  [13C]H4(g)     -125.30   -128.16   -2.86  [13C]H4
+  [13C]H4(g)     -124.25   -127.11   -2.86  [13C]H4
   [13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
   [13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
   [14C][18O]2(g)  -19.78    -21.29   -1.50  [14C][18O]2
-  [14C]H4(g)     -136.23   -139.09   -2.86  [14C]H4
+  [14C]H4(g)     -135.18   -138.04   -2.86  [14C]H4
   [14C]O2(g)      -14.42    -15.89   -1.47  [14C]O2
   [14C]O[18O](g)  -16.80    -18.59   -1.79  [14C]O[18O]
-  [18O]2(g)       -15.40    -17.69   -2.29  [18O]2
+  [18O]2(g)       -15.92    -18.21   -2.29  [18O]2
   C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
   Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
   Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
@@ -42392,14 +42353,14 @@ O(0)          1.036e-12
   CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
   CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
   Calcite          -0.01     -8.49   -8.48  CaCO3
-  CH4(g)         -123.34   -126.20   -2.86  CH4
+  CH4(g)         -122.29   -125.15   -2.86  CH4
   CO2(g)           -1.53     -3.00   -1.47  CO2
   CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-  H2(g)           -36.90    -40.05   -3.15  H2
+  H2(g)           -36.64    -39.79   -3.15  H2
   H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
   H2O(g)           -1.51     -0.00    1.51  H2O
-  O2(g)            -9.39    -12.29   -2.89  O2
-  O[18O](g)       -12.09    -14.99   -2.89  O[18O]
+  O2(g)            -9.92    -12.81   -2.89  O2
+  O[18O](g)       -12.62    -15.51   -2.89  O[18O]
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -42489,12 +42450,12 @@ Calcite                                     2.56e-02
 
 Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
 Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
-Alpha 18O O2(aq)/H2O(l)                           1   -2.2868e-09             0
+Alpha 18O O2(aq)/H2O(l)                           1   -2.2421e-09             0
 Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1   -7.4385e-12             0
+Alpha 18O HCO3-/H2O(l)                            1    2.2204e-13             0
 Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
 Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1   -1.7433e-09             0
+Alpha 18O CO3-2/H2O(l)                            1   -1.7139e-09             0
 Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
 Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
 Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
@@ -42514,14 +42475,14 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.989      Charge balance
-                                       pe  =  11.464      Adjusted to redox equilibrium
+                                       pe  =  11.338      Adjusted to redox equilibrium
                         Activity of water  =   0.998
                  Ionic strength (mol/kgw)  =   7.138e-03
                        Mass of water (kg)  =   9.971e-01
                  Total alkalinity (eq/kg)  =   4.902e-03
                        Total CO2 (mol/kg)  =   5.840e-03
-                         Temperature (�C)  =  25.00
-                  Electrical balance (eq)  =   3.532e-13
+                         Temperature (°C)  =  25.00
+                  Electrical balance (eq)  =   1.821e-13
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
                                Iterations  =   2
                                   Total H  = 1.110126e+02
@@ -42530,20 +42491,20 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm�/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
    H3O+            1.111e-07   1.027e-07    -6.954    -6.989    -0.034      0.00
    OH-             1.063e-07   9.713e-08    -6.973    -7.013    -0.039     (0)  
    H2O             5.556e+01   9.980e-01     1.745    -0.001     0.000     18.07
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -126.220  -126.219     0.001     (0)  
+   CH4             0.000e+00   0.000e+00  -125.218  -125.218     0.001     (0)  
 C(4)          5.840e-03
    HCO3-           4.704e-03   4.303e-03    -2.328    -2.366    -0.039     (0)  
    CO2             9.958e-04   9.974e-04    -3.002    -3.001     0.001     (0)  
    CaHCO3+         9.932e-05   9.111e-05    -4.003    -4.040    -0.037     (0)  
-   HC[18O]O2-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    HCO2[18O]-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
+   HCO[18O]O-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
+   HC[18O]O2-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    CaCO3           5.461e-06   5.470e-06    -5.263    -5.262     0.001     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CO3-2           2.801e-06   1.962e-06    -5.553    -5.707    -0.155     (0)  
@@ -42551,9 +42512,9 @@ C(4)          5.840e-03
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-   HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HCO[18O]2-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HC[18O]2O-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
+   HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    CO2[18O]-2      1.677e-08   1.175e-08    -7.776    -7.930    -0.155     (0)  
 Ca            2.451e-03
    Ca+2            2.345e-03   1.659e-03    -2.630    -2.780    -0.150     (0)  
@@ -42561,50 +42522,50 @@ Ca            2.451e-03
    CaCO3           5.461e-06   5.470e-06    -5.263    -5.262     0.001     (0)  
    CaH[13C]O3+     1.108e-06   1.016e-06    -5.955    -5.993    -0.037     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    Ca[13C]O3       6.083e-08   6.093e-08    -7.216    -7.215     0.001     (0)  
    CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-H(0)          0.000e+00
-   H2              0.000e+00   0.000e+00   -40.053   -40.053     0.001     (0)  
-O(0)          1.060e-12
-   O2              5.280e-13   5.288e-13   -12.277   -12.277     0.001     (0)  
-   O[18O]          2.107e-15   2.110e-15   -14.676   -14.676     0.001     (0)  
+H(0)          3.149e-40
+   H2              1.575e-40   1.577e-40   -39.803   -39.802     0.001     (0)  
+O(0)          3.346e-13
+   O2              1.666e-13   1.669e-13   -12.778   -12.778     0.001     (0)  
+   O[18O]          6.649e-16   6.660e-16   -15.177   -15.177     0.001     (0)  
 [13C](-4)     0.000e+00
-   [13C]H4         0.000e+00   0.000e+00  -128.176  -128.175     0.001     (0)  
+   [13C]H4         0.000e+00   0.000e+00  -127.174  -127.174     0.001     (0)  
 [13C](4)      6.505e-05
    H[13C]O3-       5.247e-05   4.800e-05    -4.280    -4.319    -0.039     (0)  
    [13C]O2         1.101e-05   1.103e-05    -4.958    -4.957     0.001     (0)  
    CaH[13C]O3+     1.108e-06   1.016e-06    -5.955    -5.993    -0.037     (0)  
-   H[13C][18O]O2-   1.047e-07   9.577e-08    -6.980    -7.019    -0.039     (0)  
-   H[13C]O[18O]O-   1.047e-07   9.577e-08    -6.980    -7.019    -0.039     (0)  
    H[13C]O2[18O]-   1.047e-07   9.577e-08    -6.980    -7.019    -0.039     (0)  
+   H[13C]O[18O]O-   1.047e-07   9.577e-08    -6.980    -7.019    -0.039     (0)  
+   H[13C][18O]O2-   1.047e-07   9.577e-08    -6.980    -7.019    -0.039     (0)  
    Ca[13C]O3       6.083e-08   6.093e-08    -7.216    -7.215     0.001     (0)  
    [13C]O[18O]     4.579e-08   4.587e-08    -7.339    -7.338     0.001     (0)  
    [13C]O3-2       3.120e-08   2.186e-08    -7.506    -7.660    -0.155     (0)  
-   CaH[13C][18O]O2+   2.211e-09   2.028e-09    -8.655    -8.693    -0.037     (0)  
    CaH[13C]O2[18O]+   2.211e-09   2.028e-09    -8.655    -8.693    -0.037     (0)  
    CaH[13C]O[18O]O+   2.211e-09   2.028e-09    -8.655    -8.693    -0.037     (0)  
+   CaH[13C][18O]O2+   2.211e-09   2.028e-09    -8.655    -8.693    -0.037     (0)  
    Ca[13C]O2[18O]   3.641e-10   3.647e-10    -9.439    -9.438     0.001     (0)  
-   H[13C][18O]O[18O]-   2.089e-10   1.911e-10    -9.680    -9.719    -0.039     (0)  
-   H[13C][18O]2O-   2.089e-10   1.911e-10    -9.680    -9.719    -0.039     (0)  
    H[13C]O[18O]2-   2.089e-10   1.911e-10    -9.680    -9.719    -0.039     (0)  
+   H[13C][18O]2O-   2.089e-10   1.911e-10    -9.680    -9.719    -0.039     (0)  
+   H[13C][18O]O[18O]-   2.089e-10   1.911e-10    -9.680    -9.719    -0.039     (0)  
    [13C]O2[18O]-2   1.868e-10   1.308e-10    -9.729    -9.883    -0.155     (0)  
 [14C](-4)     0.000e+00
-   [14C]H4         0.000e+00   0.000e+00  -139.114  -139.113     0.001     (0)  
+   [14C]H4         0.000e+00   0.000e+00  -138.112  -138.112     0.001     (0)  
 [14C](4)      7.562e-16
    H[14C]O3-       6.109e-16   5.589e-16   -15.214   -15.253    -0.039     (0)  
    [14C]O2         1.271e-16   1.273e-16   -15.896   -15.895     0.001     (0)  
    CaH[14C]O3+     1.290e-17   1.183e-17   -16.889   -16.927    -0.037     (0)  
-   H[14C][18O]O2-   1.219e-18   1.115e-18   -17.914   -17.953    -0.039     (0)  
-   H[14C]O[18O]O-   1.219e-18   1.115e-18   -17.914   -17.953    -0.039     (0)  
    H[14C]O2[18O]-   1.219e-18   1.115e-18   -17.914   -17.953    -0.039     (0)  
+   H[14C]O[18O]O-   1.219e-18   1.115e-18   -17.914   -17.953    -0.039     (0)  
+   H[14C][18O]O2-   1.219e-18   1.115e-18   -17.914   -17.953    -0.039     (0)  
    Ca[14C]O3       7.072e-19   7.083e-19   -18.150   -18.150     0.001     (0)  
    [14C]O[18O]     5.286e-19   5.294e-19   -18.277   -18.276     0.001     (0)  
    [14C]O3-2       3.628e-19   2.541e-19   -18.440   -18.595    -0.155     (0)  
    CaH[14C]O2[18O]+   2.574e-20   2.361e-20   -19.589   -19.627    -0.037     (0)  
-   CaH[14C][18O]O2+   2.574e-20   2.361e-20   -19.589   -19.627    -0.037     (0)  
    CaH[14C]O[18O]O+   2.574e-20   2.361e-20   -19.589   -19.627    -0.037     (0)  
+   CaH[14C][18O]O2+   2.574e-20   2.361e-20   -19.589   -19.627    -0.037     (0)  
    Ca[14C]O2[18O]   4.233e-21   4.240e-21   -20.373   -20.373     0.001     (0)  
    H[14C]O[18O]2-   2.432e-21   2.225e-21   -20.614   -20.653    -0.039     (0)  
    H[14C][18O]2O-   2.432e-21   2.225e-21   -20.614   -20.653    -0.039     (0)  
@@ -42613,29 +42574,29 @@ O(0)          1.060e-12
 [18O](-2)     1.109e-01
    H2[18O]         1.108e-01   1.991e-03    -0.955    -2.701    -1.746     (0)  
    HCO2[18O]-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
-   HC[18O]O2-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    HCO[18O]O-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
+   HC[18O]O2-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-[18O](0)      2.111e-15
-   O[18O]          2.107e-15   2.110e-15   -14.676   -14.676     0.001     (0)  
-   [18O]2          2.102e-18   2.105e-18   -17.677   -17.677     0.001     (0)  
+[18O](0)      6.662e-16
+   O[18O]          6.649e-16   6.660e-16   -15.177   -15.177     0.001     (0)  
+   [18O]2          6.633e-19   6.644e-19   -18.178   -18.178     0.001     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
   [13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
-  [13C]H4(g)     -125.32   -128.18   -2.86  [13C]H4
+  [13C]H4(g)     -124.31   -127.17   -2.86  [13C]H4
   [13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
   [13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
   [14C][18O]2(g)  -19.79    -21.30   -1.50  [14C][18O]2
-  [14C]H4(g)     -136.25   -139.11   -2.86  [14C]H4
+  [14C]H4(g)     -135.25   -138.11   -2.86  [14C]H4
   [14C]O2(g)      -14.43    -15.90   -1.47  [14C]O2
   [14C]O[18O](g)  -16.81    -18.60   -1.79  [14C]O[18O]
-  [18O]2(g)       -15.39    -17.68   -2.29  [18O]2
+  [18O]2(g)       -15.89    -18.18   -2.29  [18O]2
   C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
   Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
   Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
@@ -42649,14 +42610,14 @@ O(0)          1.060e-12
   CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
   CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
   Calcite          -0.01     -8.49   -8.48  CaCO3
-  CH4(g)         -123.36   -126.22   -2.86  CH4
+  CH4(g)         -122.36   -125.22   -2.86  CH4
   CO2(g)           -1.53     -3.00   -1.47  CO2
   CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-  H2(g)           -36.90    -40.05   -3.15  H2
+  H2(g)           -36.65    -39.80   -3.15  H2
   H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
   H2O(g)           -1.51     -0.00    1.51  H2O
-  O2(g)            -9.38    -12.28   -2.89  O2
-  O[18O](g)       -12.08    -14.98   -2.89  O[18O]
+  O2(g)            -9.89    -12.78   -2.89  O2
+  O[18O](g)       -12.59    -15.48   -2.89  O[18O]
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -42746,12 +42707,12 @@ Calcite                                     2.61e-02
 
 Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
 Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
-Alpha 18O O2(aq)/H2O(l)                           1    -2.275e-09             0
+Alpha 18O O2(aq)/H2O(l)                           1   -2.2623e-09             0
 Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1    -5.218e-12             0
+Alpha 18O HCO3-/H2O(l)                            1   -4.5519e-12             0
 Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
 Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1   -1.7354e-09             0
+Alpha 18O CO3-2/H2O(l)                            1   -1.7748e-09             0
 Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
 Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
 Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
@@ -42771,14 +42732,14 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.989      Charge balance
-                                       pe  =  11.462      Adjusted to redox equilibrium
+                                       pe  =  11.339      Adjusted to redox equilibrium
                         Activity of water  =   0.998
                  Ionic strength (mol/kgw)  =   7.138e-03
                        Mass of water (kg)  =   9.971e-01
                  Total alkalinity (eq/kg)  =   4.902e-03
                        Total CO2 (mol/kg)  =   5.840e-03
-                         Temperature (�C)  =  25.00
-                  Electrical balance (eq)  =   3.532e-13
+                         Temperature (°C)  =  25.00
+                  Electrical balance (eq)  =   1.821e-13
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
                                Iterations  =   2
                                   Total H  = 1.110126e+02
@@ -42787,30 +42748,30 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm�/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
    H3O+            1.111e-07   1.027e-07    -6.954    -6.989    -0.034      0.00
    OH-             1.063e-07   9.713e-08    -6.973    -7.013    -0.039     (0)  
    H2O             5.556e+01   9.980e-01     1.745    -0.001     0.000     18.07
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -126.209  -126.209     0.001     (0)  
+   CH4             0.000e+00   0.000e+00  -125.222  -125.222     0.001     (0)  
 C(4)          5.840e-03
    HCO3-           4.704e-03   4.303e-03    -2.328    -2.366    -0.039     (0)  
    CO2             9.958e-04   9.974e-04    -3.002    -3.001     0.001     (0)  
    CaHCO3+         9.932e-05   9.111e-05    -4.003    -4.040    -0.037     (0)  
-   HCO[18O]O-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    HCO2[18O]-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
+   HCO[18O]O-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    HC[18O]O2-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    CaCO3           5.461e-06   5.470e-06    -5.263    -5.262     0.001     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CO3-2           2.801e-06   1.962e-06    -5.553    -5.707    -0.155     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-   HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HCO[18O]2-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HC[18O]2O-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
+   HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    CO2[18O]-2      1.677e-08   1.175e-08    -7.776    -7.930    -0.155     (0)  
 Ca            2.451e-03
    Ca+2            2.345e-03   1.659e-03    -2.630    -2.780    -0.150     (0)  
@@ -42818,23 +42779,23 @@ Ca            2.451e-03
    CaCO3           5.461e-06   5.470e-06    -5.263    -5.262     0.001     (0)  
    CaH[13C]O3+     1.108e-06   1.016e-06    -5.955    -5.993    -0.037     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    Ca[13C]O3       6.083e-08   6.093e-08    -7.216    -7.215     0.001     (0)  
    CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-H(0)          0.000e+00
-   H2              0.000e+00   0.000e+00   -40.051   -40.050     0.001     (0)  
-O(0)          1.047e-12
-   O2              5.217e-13   5.225e-13   -12.283   -12.282     0.001     (0)  
-   O[18O]          2.082e-15   2.085e-15   -14.682   -14.681     0.001     (0)  
+H(0)          3.142e-40
+   H2              1.571e-40   1.574e-40   -39.804   -39.803     0.001     (0)  
+O(0)          3.361e-13
+   O2              1.674e-13   1.677e-13   -12.776   -12.776     0.001     (0)  
+   O[18O]          6.680e-16   6.691e-16   -15.175   -15.175     0.001     (0)  
 [13C](-4)     0.000e+00
-   [13C]H4         0.000e+00   0.000e+00  -128.166  -128.165     0.001     (0)  
+   [13C]H4         0.000e+00   0.000e+00  -127.179  -127.178     0.001     (0)  
 [13C](4)      6.505e-05
    H[13C]O3-       5.247e-05   4.800e-05    -4.280    -4.319    -0.039     (0)  
    [13C]O2         1.101e-05   1.103e-05    -4.958    -4.957     0.001     (0)  
    CaH[13C]O3+     1.108e-06   1.016e-06    -5.955    -5.993    -0.037     (0)  
-   H[13C]O[18O]O-   1.047e-07   9.578e-08    -6.980    -7.019    -0.039     (0)  
    H[13C]O2[18O]-   1.047e-07   9.578e-08    -6.980    -7.019    -0.039     (0)  
+   H[13C]O[18O]O-   1.047e-07   9.578e-08    -6.980    -7.019    -0.039     (0)  
    H[13C][18O]O2-   1.047e-07   9.578e-08    -6.980    -7.019    -0.039     (0)  
    Ca[13C]O3       6.083e-08   6.093e-08    -7.216    -7.215     0.001     (0)  
    [13C]O[18O]     4.580e-08   4.587e-08    -7.339    -7.338     0.001     (0)  
@@ -42843,56 +42804,56 @@ O(0)          1.047e-12
    CaH[13C]O[18O]O+   2.211e-09   2.028e-09    -8.655    -8.693    -0.037     (0)  
    CaH[13C][18O]O2+   2.211e-09   2.028e-09    -8.655    -8.693    -0.037     (0)  
    Ca[13C]O2[18O]   3.641e-10   3.647e-10    -9.439    -9.438     0.001     (0)  
-   H[13C][18O]O[18O]-   2.089e-10   1.911e-10    -9.680    -9.719    -0.039     (0)  
-   H[13C][18O]2O-   2.089e-10   1.911e-10    -9.680    -9.719    -0.039     (0)  
    H[13C]O[18O]2-   2.089e-10   1.911e-10    -9.680    -9.719    -0.039     (0)  
+   H[13C][18O]2O-   2.089e-10   1.911e-10    -9.680    -9.719    -0.039     (0)  
+   H[13C][18O]O[18O]-   2.089e-10   1.911e-10    -9.680    -9.719    -0.039     (0)  
    [13C]O2[18O]-2   1.868e-10   1.308e-10    -9.729    -9.883    -0.155     (0)  
 [14C](-4)     0.000e+00
-   [14C]H4         0.000e+00   0.000e+00  -139.110  -139.110     0.001     (0)  
+   [14C]H4         0.000e+00   0.000e+00  -138.123  -138.122     0.001     (0)  
 [14C](4)      7.444e-16
    H[14C]O3-       6.013e-16   5.501e-16   -15.221   -15.260    -0.039     (0)  
    [14C]O2         1.251e-16   1.253e-16   -15.903   -15.902     0.001     (0)  
    CaH[14C]O3+     1.270e-17   1.165e-17   -16.896   -16.934    -0.037     (0)  
-   H[14C][18O]O2-   1.200e-18   1.098e-18   -17.921   -17.960    -0.039     (0)  
-   H[14C]O[18O]O-   1.200e-18   1.098e-18   -17.921   -17.960    -0.039     (0)  
    H[14C]O2[18O]-   1.200e-18   1.098e-18   -17.921   -17.960    -0.039     (0)  
+   H[14C]O[18O]O-   1.200e-18   1.098e-18   -17.921   -17.960    -0.039     (0)  
+   H[14C][18O]O2-   1.200e-18   1.098e-18   -17.921   -17.960    -0.039     (0)  
    Ca[14C]O3       6.961e-19   6.972e-19   -18.157   -18.157     0.001     (0)  
    [14C]O[18O]     5.203e-19   5.211e-19   -18.284   -18.283     0.001     (0)  
    [14C]O3-2       3.571e-19   2.501e-19   -18.447   -18.602    -0.155     (0)  
    CaH[14C]O2[18O]+   2.533e-20   2.324e-20   -19.596   -19.634    -0.037     (0)  
-   CaH[14C][18O]O2+   2.533e-20   2.324e-20   -19.596   -19.634    -0.037     (0)  
    CaH[14C]O[18O]O+   2.533e-20   2.324e-20   -19.596   -19.634    -0.037     (0)  
+   CaH[14C][18O]O2+   2.533e-20   2.324e-20   -19.596   -19.634    -0.037     (0)  
    Ca[14C]O2[18O]   4.166e-21   4.173e-21   -20.380   -20.380     0.001     (0)  
+   H[14C]O[18O]2-   2.394e-21   2.190e-21   -20.621   -20.660    -0.039     (0)  
    H[14C][18O]2O-   2.394e-21   2.190e-21   -20.621   -20.660    -0.039     (0)  
    H[14C][18O]O[18O]-   2.394e-21   2.190e-21   -20.621   -20.660    -0.039     (0)  
-   H[14C]O[18O]2-   2.394e-21   2.190e-21   -20.621   -20.660    -0.039     (0)  
    [14C]O2[18O]-2   2.137e-21   1.497e-21   -20.670   -20.825    -0.155     (0)  
 [18O](-2)     1.109e-01
    H2[18O]         1.108e-01   1.991e-03    -0.955    -2.701    -1.746     (0)  
    HCO2[18O]-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
-   HC[18O]O2-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    HCO[18O]O-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
+   HC[18O]O2-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-[18O](0)      2.086e-15
-   O[18O]          2.082e-15   2.085e-15   -14.682   -14.681     0.001     (0)  
-   [18O]2          2.077e-18   2.080e-18   -17.683   -17.682     0.001     (0)  
+   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+[18O](0)      6.693e-16
+   O[18O]          6.680e-16   6.691e-16   -15.175   -15.175     0.001     (0)  
+   [18O]2          6.664e-19   6.675e-19   -18.176   -18.176     0.001     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
   [13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
-  [13C]H4(g)     -125.31   -128.17   -2.86  [13C]H4
+  [13C]H4(g)     -124.32   -127.18   -2.86  [13C]H4
   [13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
   [13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
   [14C][18O]2(g)  -19.80    -21.30   -1.50  [14C][18O]2
-  [14C]H4(g)     -136.25   -139.11   -2.86  [14C]H4
+  [14C]H4(g)     -135.26   -138.12   -2.86  [14C]H4
   [14C]O2(g)      -14.43    -15.90   -1.47  [14C]O2
   [14C]O[18O](g)  -16.81    -18.60   -1.79  [14C]O[18O]
-  [18O]2(g)       -15.39    -17.68   -2.29  [18O]2
+  [18O]2(g)       -15.89    -18.18   -2.29  [18O]2
   C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
   Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
   Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
@@ -42906,14 +42867,14 @@ O(0)          1.047e-12
   CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
   CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
   Calcite          -0.01     -8.49   -8.48  CaCO3
-  CH4(g)         -123.35   -126.21   -2.86  CH4
+  CH4(g)         -122.36   -125.22   -2.86  CH4
   CO2(g)           -1.53     -3.00   -1.47  CO2
   CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-  H2(g)           -36.90    -40.05   -3.15  H2
+  H2(g)           -36.65    -39.80   -3.15  H2
   H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
   H2O(g)           -1.51     -0.00    1.51  H2O
-  O2(g)            -9.39    -12.28   -2.89  O2
-  O[18O](g)       -12.09    -14.98   -2.89  O[18O]
+  O2(g)            -9.88    -12.78   -2.89  O2
+  O[18O](g)       -12.58    -15.48   -2.89  O[18O]
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -43003,12 +42964,12 @@ Calcite                                     2.66e-02
 
 Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
 Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
-Alpha 18O O2(aq)/H2O(l)                           1   -2.2489e-09             0
+Alpha 18O O2(aq)/H2O(l)                           1    -2.268e-09             0
 Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1   -2.9976e-12             0
+Alpha 18O HCO3-/H2O(l)                            1   -1.5543e-12             0
 Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
 Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1   -1.6008e-09             0
+Alpha 18O CO3-2/H2O(l)                            1   -1.7072e-09             0
 Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
 Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
 Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
@@ -43028,14 +42989,14 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.989      Charge balance
-                                       pe  =  11.456      Adjusted to redox equilibrium
+                                       pe  =  11.319      Adjusted to redox equilibrium
                         Activity of water  =   0.998
                  Ionic strength (mol/kgw)  =   7.138e-03
                        Mass of water (kg)  =   9.971e-01
                  Total alkalinity (eq/kg)  =   4.902e-03
                        Total CO2 (mol/kg)  =   5.840e-03
-                         Temperature (�C)  =  25.00
-                  Electrical balance (eq)  =   3.532e-13
+                         Temperature (°C)  =  25.00
+                  Electrical balance (eq)  =   1.821e-13
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
                                Iterations  =   2
                                   Total H  = 1.110126e+02
@@ -43044,20 +43005,20 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm�/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
    H3O+            1.111e-07   1.027e-07    -6.954    -6.989    -0.034      0.00
    OH-             1.063e-07   9.713e-08    -6.973    -7.013    -0.039     (0)  
    H2O             5.556e+01   9.980e-01     1.745    -0.001     0.000     18.07
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -126.163  -126.162     0.001     (0)  
+   CH4             0.000e+00   0.000e+00  -125.067  -125.066     0.001     (0)  
 C(4)          5.840e-03
    HCO3-           4.704e-03   4.303e-03    -2.328    -2.366    -0.039     (0)  
    CO2             9.958e-04   9.974e-04    -3.002    -3.001     0.001     (0)  
    CaHCO3+         9.932e-05   9.111e-05    -4.003    -4.040    -0.037     (0)  
    HCO2[18O]-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
-   HC[18O]O2-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    HCO[18O]O-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
+   HC[18O]O2-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    CaCO3           5.461e-06   5.470e-06    -5.263    -5.262     0.001     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CO3-2           2.801e-06   1.962e-06    -5.553    -5.707    -0.155     (0)  
@@ -43065,9 +43026,9 @@ C(4)          5.840e-03
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-   HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HCO[18O]2-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HC[18O]2O-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
+   HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    CO2[18O]-2      1.677e-08   1.175e-08    -7.776    -7.930    -0.155     (0)  
 Ca            2.451e-03
    Ca+2            2.345e-03   1.659e-03    -2.630    -2.780    -0.150     (0)  
@@ -43075,81 +43036,81 @@ Ca            2.451e-03
    CaCO3           5.461e-06   5.470e-06    -5.263    -5.262     0.001     (0)  
    CaH[13C]O3+     1.108e-06   1.016e-06    -5.955    -5.993    -0.037     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    Ca[13C]O3       6.083e-08   6.093e-08    -7.216    -7.215     0.001     (0)  
    CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-H(0)          0.000e+00
-   H2              0.000e+00   0.000e+00   -40.039   -40.038     0.001     (0)  
-O(0)          9.923e-13
-   O2              4.942e-13   4.950e-13   -12.306   -12.305     0.001     (0)  
-   O[18O]          1.972e-15   1.975e-15   -14.705   -14.704     0.001     (0)  
+H(0)          3.437e-40
+   H2              1.718e-40   1.721e-40   -39.765   -39.764     0.001     (0)  
+O(0)          2.810e-13
+   O2              1.399e-13   1.402e-13   -12.854   -12.853     0.001     (0)  
+   O[18O]          5.584e-16   5.593e-16   -15.253   -15.252     0.001     (0)  
 [13C](-4)     0.000e+00
-   [13C]H4         0.000e+00   0.000e+00  -128.119  -128.118     0.001     (0)  
+   [13C]H4         0.000e+00   0.000e+00  -127.023  -127.022     0.001     (0)  
 [13C](4)      6.505e-05
    H[13C]O3-       5.247e-05   4.801e-05    -4.280    -4.319    -0.039     (0)  
    [13C]O2         1.101e-05   1.103e-05    -4.958    -4.957     0.001     (0)  
    CaH[13C]O3+     1.108e-06   1.016e-06    -5.955    -5.993    -0.037     (0)  
    H[13C]O2[18O]-   1.047e-07   9.578e-08    -6.980    -7.019    -0.039     (0)  
-   H[13C][18O]O2-   1.047e-07   9.578e-08    -6.980    -7.019    -0.039     (0)  
    H[13C]O[18O]O-   1.047e-07   9.578e-08    -6.980    -7.019    -0.039     (0)  
+   H[13C][18O]O2-   1.047e-07   9.578e-08    -6.980    -7.019    -0.039     (0)  
    Ca[13C]O3       6.083e-08   6.093e-08    -7.216    -7.215     0.001     (0)  
    [13C]O[18O]     4.580e-08   4.587e-08    -7.339    -7.338     0.001     (0)  
    [13C]O3-2       3.121e-08   2.186e-08    -7.506    -7.660    -0.155     (0)  
+   CaH[13C]O2[18O]+   2.211e-09   2.028e-09    -8.655    -8.693    -0.037     (0)  
    CaH[13C]O[18O]O+   2.211e-09   2.028e-09    -8.655    -8.693    -0.037     (0)  
    CaH[13C][18O]O2+   2.211e-09   2.028e-09    -8.655    -8.693    -0.037     (0)  
-   CaH[13C]O2[18O]+   2.211e-09   2.028e-09    -8.655    -8.693    -0.037     (0)  
    Ca[13C]O2[18O]   3.641e-10   3.647e-10    -9.439    -9.438     0.001     (0)  
-   H[13C][18O]O[18O]-   2.089e-10   1.911e-10    -9.680    -9.719    -0.039     (0)  
-   H[13C][18O]2O-   2.089e-10   1.911e-10    -9.680    -9.719    -0.039     (0)  
    H[13C]O[18O]2-   2.089e-10   1.911e-10    -9.680    -9.719    -0.039     (0)  
+   H[13C][18O]2O-   2.089e-10   1.911e-10    -9.680    -9.719    -0.039     (0)  
+   H[13C][18O]O[18O]-   2.089e-10   1.911e-10    -9.680    -9.719    -0.039     (0)  
    [13C]O2[18O]-2   1.868e-10   1.309e-10    -9.729    -9.883    -0.155     (0)  
 [14C](-4)     0.000e+00
-   [14C]H4         0.000e+00   0.000e+00  -139.070  -139.069     0.001     (0)  
+   [14C]H4         0.000e+00   0.000e+00  -137.974  -137.973     0.001     (0)  
 [14C](4)      7.329e-16
    H[14C]O3-       5.920e-16   5.416e-16   -15.228   -15.266    -0.039     (0)  
    [14C]O2         1.232e-16   1.234e-16   -15.909   -15.909     0.001     (0)  
    CaH[14C]O3+     1.250e-17   1.147e-17   -16.903   -16.941    -0.037     (0)  
-   H[14C][18O]O2-   1.181e-18   1.081e-18   -17.928   -17.966    -0.039     (0)  
-   H[14C]O[18O]O-   1.181e-18   1.081e-18   -17.928   -17.966    -0.039     (0)  
    H[14C]O2[18O]-   1.181e-18   1.081e-18   -17.928   -17.966    -0.039     (0)  
+   H[14C]O[18O]O-   1.181e-18   1.081e-18   -17.928   -17.966    -0.039     (0)  
+   H[14C][18O]O2-   1.181e-18   1.081e-18   -17.928   -17.966    -0.039     (0)  
    Ca[14C]O3       6.853e-19   6.865e-19   -18.164   -18.163     0.001     (0)  
    [14C]O[18O]     5.122e-19   5.131e-19   -18.291   -18.290     0.001     (0)  
    [14C]O3-2       3.516e-19   2.463e-19   -18.454   -18.609    -0.155     (0)  
    CaH[14C]O2[18O]+   2.494e-20   2.288e-20   -19.603   -19.641    -0.037     (0)  
-   CaH[14C][18O]O2+   2.494e-20   2.288e-20   -19.603   -19.641    -0.037     (0)  
    CaH[14C]O[18O]O+   2.494e-20   2.288e-20   -19.603   -19.641    -0.037     (0)  
+   CaH[14C][18O]O2+   2.494e-20   2.288e-20   -19.603   -19.641    -0.037     (0)  
    Ca[14C]O2[18O]   4.102e-21   4.109e-21   -20.387   -20.386     0.001     (0)  
-   H[14C][18O]O[18O]-   2.357e-21   2.156e-21   -20.628   -20.666    -0.039     (0)  
    H[14C]O[18O]2-   2.357e-21   2.156e-21   -20.628   -20.666    -0.039     (0)  
    H[14C][18O]2O-   2.357e-21   2.156e-21   -20.628   -20.666    -0.039     (0)  
+   H[14C][18O]O[18O]-   2.357e-21   2.156e-21   -20.628   -20.666    -0.039     (0)  
    [14C]O2[18O]-2   2.104e-21   1.474e-21   -20.677   -20.831    -0.155     (0)  
 [18O](-2)     1.109e-01
    H2[18O]         1.108e-01   1.991e-03    -0.955    -2.701    -1.746     (0)  
    HCO2[18O]-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
-   HC[18O]O2-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    HCO[18O]O-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
+   HC[18O]O2-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-[18O](0)      1.976e-15
-   O[18O]          1.972e-15   1.975e-15   -14.705   -14.704     0.001     (0)  
-   [18O]2          1.967e-18   1.970e-18   -17.706   -17.705     0.001     (0)  
+[18O](0)      5.595e-16
+   O[18O]          5.584e-16   5.593e-16   -15.253   -15.252     0.001     (0)  
+   [18O]2          5.570e-19   5.579e-19   -18.254   -18.253     0.001     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
   [13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
-  [13C]H4(g)     -125.26   -128.12   -2.86  [13C]H4
+  [13C]H4(g)     -124.16   -127.02   -2.86  [13C]H4
   [13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
   [13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
   [14C][18O]2(g)  -19.81    -21.31   -1.50  [14C][18O]2
-  [14C]H4(g)     -136.21   -139.07   -2.86  [14C]H4
+  [14C]H4(g)     -135.11   -137.97   -2.86  [14C]H4
   [14C]O2(g)      -14.44    -15.91   -1.47  [14C]O2
   [14C]O[18O](g)  -16.82    -18.61   -1.79  [14C]O[18O]
-  [18O]2(g)       -15.42    -17.71   -2.29  [18O]2
+  [18O]2(g)       -15.96    -18.25   -2.29  [18O]2
   C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
   Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
   Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
@@ -43163,14 +43124,14 @@ O(0)          9.923e-13
   CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
   CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
   Calcite          -0.01     -8.49   -8.48  CaCO3
-  CH4(g)         -123.30   -126.16   -2.86  CH4
+  CH4(g)         -122.21   -125.07   -2.86  CH4
   CO2(g)           -1.53     -3.00   -1.47  CO2
   CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-  H2(g)           -36.89    -40.04   -3.15  H2
+  H2(g)           -36.61    -39.76   -3.15  H2
   H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
   H2O(g)           -1.51     -0.00    1.51  H2O
-  O2(g)            -9.41    -12.31   -2.89  O2
-  O[18O](g)       -12.11    -15.01   -2.89  O[18O]
+  O2(g)            -9.96    -12.85   -2.89  O2
+  O[18O](g)       -12.66    -15.55   -2.89  O[18O]
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -43260,12 +43221,12 @@ Calcite                                     2.71e-02
 
 Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
 Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
-Alpha 18O O2(aq)/H2O(l)                           1   -2.2736e-09             0
+Alpha 18O O2(aq)/H2O(l)                           1   -2.2264e-09             0
 Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1   -3.4417e-12             0
+Alpha 18O HCO3-/H2O(l)                            1    -5.218e-12             0
 Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
 Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1    -1.633e-09             0
+Alpha 18O CO3-2/H2O(l)                            1   -1.6704e-09             0
 Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
 Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
 Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
@@ -43285,14 +43246,14 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.989      Charge balance
-                                       pe  =  11.451      Adjusted to redox equilibrium
+                                       pe  =  11.303      Adjusted to redox equilibrium
                         Activity of water  =   0.998
                  Ionic strength (mol/kgw)  =   7.138e-03
                        Mass of water (kg)  =   9.971e-01
                  Total alkalinity (eq/kg)  =   4.902e-03
                        Total CO2 (mol/kg)  =   5.840e-03
-                         Temperature (�C)  =  25.00
-                  Electrical balance (eq)  =   3.531e-13
+                         Temperature (°C)  =  25.00
+                  Electrical balance (eq)  =   1.821e-13
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
                                Iterations  =   2
                                   Total H  = 1.110126e+02
@@ -43301,30 +43262,30 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm�/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
    H3O+            1.111e-07   1.027e-07    -6.954    -6.989    -0.034      0.00
    OH-             1.063e-07   9.713e-08    -6.973    -7.013    -0.039     (0)  
    H2O             5.556e+01   9.980e-01     1.745    -0.001     0.000     18.07
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -126.121  -126.121     0.001     (0)  
+   CH4             0.000e+00   0.000e+00  -124.937  -124.936     0.001     (0)  
 C(4)          5.840e-03
    HCO3-           4.704e-03   4.303e-03    -2.328    -2.366    -0.039     (0)  
    CO2             9.958e-04   9.974e-04    -3.002    -3.001     0.001     (0)  
    CaHCO3+         9.932e-05   9.111e-05    -4.003    -4.040    -0.037     (0)  
-   HC[18O]O2-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    HCO2[18O]-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
+   HCO[18O]O-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
+   HC[18O]O2-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    CaCO3           5.461e-06   5.470e-06    -5.263    -5.262     0.001     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CO3-2           2.801e-06   1.962e-06    -5.553    -5.707    -0.155     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-   HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HCO[18O]2-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HC[18O]2O-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
+   HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    CO2[18O]-2      1.677e-08   1.175e-08    -7.776    -7.930    -0.155     (0)  
 Ca            2.451e-03
    Ca+2            2.345e-03   1.659e-03    -2.630    -2.780    -0.150     (0)  
@@ -43332,50 +43293,50 @@ Ca            2.451e-03
    CaCO3           5.461e-06   5.470e-06    -5.263    -5.262     0.001     (0)  
    CaH[13C]O3+     1.108e-06   1.016e-06    -5.955    -5.993    -0.037     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    Ca[13C]O3       6.083e-08   6.093e-08    -7.216    -7.215     0.001     (0)  
    CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-H(0)          0.000e+00
-   H2              0.000e+00   0.000e+00   -40.029   -40.028     0.001     (0)  
-O(0)          9.463e-13
-   O2              4.713e-13   4.720e-13   -12.327   -12.326     0.001     (0)  
-   O[18O]          1.881e-15   1.884e-15   -14.726   -14.725     0.001     (0)  
+H(0)          3.703e-40
+   H2              1.852e-40   1.855e-40   -39.732   -39.732     0.001     (0)  
+O(0)          2.419e-13
+   O2              1.205e-13   1.207e-13   -12.919   -12.918     0.001     (0)  
+   O[18O]          4.808e-16   4.816e-16   -15.318   -15.317     0.001     (0)  
 [13C](-4)     0.000e+00
-   [13C]H4         0.000e+00   0.000e+00  -128.077  -128.077     0.001     (0)  
+   [13C]H4         0.000e+00   0.000e+00  -126.893  -126.892     0.001     (0)  
 [13C](4)      6.506e-05
    H[13C]O3-       5.247e-05   4.801e-05    -4.280    -4.319    -0.039     (0)  
    [13C]O2         1.101e-05   1.103e-05    -4.958    -4.957     0.001     (0)  
    CaH[13C]O3+     1.108e-06   1.016e-06    -5.955    -5.993    -0.037     (0)  
-   H[13C][18O]O2-   1.047e-07   9.578e-08    -6.980    -7.019    -0.039     (0)  
-   H[13C]O[18O]O-   1.047e-07   9.578e-08    -6.980    -7.019    -0.039     (0)  
    H[13C]O2[18O]-   1.047e-07   9.578e-08    -6.980    -7.019    -0.039     (0)  
+   H[13C]O[18O]O-   1.047e-07   9.578e-08    -6.980    -7.019    -0.039     (0)  
+   H[13C][18O]O2-   1.047e-07   9.578e-08    -6.980    -7.019    -0.039     (0)  
    Ca[13C]O3       6.083e-08   6.093e-08    -7.216    -7.215     0.001     (0)  
    [13C]O[18O]     4.580e-08   4.587e-08    -7.339    -7.338     0.001     (0)  
    [13C]O3-2       3.121e-08   2.186e-08    -7.506    -7.660    -0.155     (0)  
-   CaH[13C][18O]O2+   2.211e-09   2.028e-09    -8.655    -8.693    -0.037     (0)  
    CaH[13C]O2[18O]+   2.211e-09   2.028e-09    -8.655    -8.693    -0.037     (0)  
    CaH[13C]O[18O]O+   2.211e-09   2.028e-09    -8.655    -8.693    -0.037     (0)  
+   CaH[13C][18O]O2+   2.211e-09   2.028e-09    -8.655    -8.693    -0.037     (0)  
    Ca[13C]O2[18O]   3.641e-10   3.647e-10    -9.439    -9.438     0.001     (0)  
-   H[13C][18O]O[18O]-   2.089e-10   1.911e-10    -9.680    -9.719    -0.039     (0)  
-   H[13C][18O]2O-   2.089e-10   1.911e-10    -9.680    -9.719    -0.039     (0)  
    H[13C]O[18O]2-   2.089e-10   1.911e-10    -9.680    -9.719    -0.039     (0)  
+   H[13C][18O]2O-   2.089e-10   1.911e-10    -9.680    -9.719    -0.039     (0)  
+   H[13C][18O]O[18O]-   2.089e-10   1.911e-10    -9.680    -9.719    -0.039     (0)  
    [13C]O2[18O]-2   1.868e-10   1.309e-10    -9.729    -9.883    -0.155     (0)  
 [14C](-4)     0.000e+00
-   [14C]H4         0.000e+00   0.000e+00  -139.036  -139.035     0.001     (0)  
+   [14C]H4         0.000e+00   0.000e+00  -137.851  -137.850     0.001     (0)  
 [14C](4)      7.217e-16
    H[14C]O3-       5.830e-16   5.334e-16   -15.234   -15.273    -0.039     (0)  
    [14C]O2         1.213e-16   1.215e-16   -15.916   -15.915     0.001     (0)  
    CaH[14C]O3+     1.231e-17   1.129e-17   -16.910   -16.947    -0.037     (0)  
-   H[14C][18O]O2-   1.163e-18   1.064e-18   -17.934   -17.973    -0.039     (0)  
-   H[14C]O[18O]O-   1.163e-18   1.064e-18   -17.934   -17.973    -0.039     (0)  
    H[14C]O2[18O]-   1.163e-18   1.064e-18   -17.934   -17.973    -0.039     (0)  
+   H[14C]O[18O]O-   1.163e-18   1.064e-18   -17.934   -17.973    -0.039     (0)  
+   H[14C][18O]O2-   1.163e-18   1.064e-18   -17.934   -17.973    -0.039     (0)  
    Ca[14C]O3       6.749e-19   6.760e-19   -18.171   -18.170     0.001     (0)  
    [14C]O[18O]     5.045e-19   5.053e-19   -18.297   -18.296     0.001     (0)  
    [14C]O3-2       3.462e-19   2.425e-19   -18.461   -18.615    -0.155     (0)  
    CaH[14C]O2[18O]+   2.456e-20   2.253e-20   -19.610   -19.647    -0.037     (0)  
-   CaH[14C][18O]O2+   2.456e-20   2.253e-20   -19.610   -19.647    -0.037     (0)  
    CaH[14C]O[18O]O+   2.456e-20   2.253e-20   -19.610   -19.647    -0.037     (0)  
+   CaH[14C][18O]O2+   2.456e-20   2.253e-20   -19.610   -19.647    -0.037     (0)  
    Ca[14C]O2[18O]   4.040e-21   4.046e-21   -20.394   -20.393     0.001     (0)  
    H[14C]O[18O]2-   2.321e-21   2.123e-21   -20.634   -20.673    -0.039     (0)  
    H[14C][18O]2O-   2.321e-21   2.123e-21   -20.634   -20.673    -0.039     (0)  
@@ -43384,29 +43345,29 @@ O(0)          9.463e-13
 [18O](-2)     1.109e-01
    H2[18O]         1.108e-01   1.991e-03    -0.955    -2.701    -1.746     (0)  
    HCO2[18O]-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
-   HC[18O]O2-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    HCO[18O]O-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
+   HC[18O]O2-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-[18O](0)      1.884e-15
-   O[18O]          1.881e-15   1.884e-15   -14.726   -14.725     0.001     (0)  
-   [18O]2          1.876e-18   1.879e-18   -17.727   -17.726     0.001     (0)  
+   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+[18O](0)      4.817e-16
+   O[18O]          4.808e-16   4.816e-16   -15.318   -15.317     0.001     (0)  
+   [18O]2          4.796e-19   4.804e-19   -18.319   -18.318     0.001     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
   [13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
-  [13C]H4(g)     -125.22   -128.08   -2.86  [13C]H4
+  [13C]H4(g)     -124.03   -126.89   -2.86  [13C]H4
   [13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
   [13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
   [14C][18O]2(g)  -19.81    -21.32   -1.50  [14C][18O]2
-  [14C]H4(g)     -136.17   -139.03   -2.86  [14C]H4
+  [14C]H4(g)     -134.99   -137.85   -2.86  [14C]H4
   [14C]O2(g)      -14.45    -15.92   -1.47  [14C]O2
   [14C]O[18O](g)  -16.83    -18.62   -1.79  [14C]O[18O]
-  [18O]2(g)       -15.44    -17.73   -2.29  [18O]2
+  [18O]2(g)       -16.03    -18.32   -2.29  [18O]2
   C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
   Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
   Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
@@ -43420,14 +43381,14 @@ O(0)          9.463e-13
   CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
   CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
   Calcite          -0.01     -8.49   -8.48  CaCO3
-  CH4(g)         -123.26   -126.12   -2.86  CH4
+  CH4(g)         -122.08   -124.94   -2.86  CH4
   CO2(g)           -1.53     -3.00   -1.47  CO2
   CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-  H2(g)           -36.88    -40.03   -3.15  H2
+  H2(g)           -36.58    -39.73   -3.15  H2
   H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
   H2O(g)           -1.51     -0.00    1.51  H2O
-  O2(g)            -9.43    -12.33   -2.89  O2
-  O[18O](g)       -12.13    -15.03   -2.89  O[18O]
+  O2(g)           -10.03    -12.92   -2.89  O2
+  O[18O](g)       -12.73    -15.62   -2.89  O[18O]
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -43517,12 +43478,12 @@ Calcite                                     2.76e-02
 
 Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
 Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
-Alpha 18O O2(aq)/H2O(l)                           1   -2.2523e-09             0
+Alpha 18O O2(aq)/H2O(l)                           1   -2.2375e-09             0
 Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1   -1.9984e-12             0
+Alpha 18O HCO3-/H2O(l)                            1   -3.6637e-12             0
 Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
 Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1   -1.7946e-09             0
+Alpha 18O CO3-2/H2O(l)                            1   -1.5581e-09             0
 Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
 Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
 Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
@@ -43542,14 +43503,14 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.989      Charge balance
-                                       pe  =  11.448      Adjusted to redox equilibrium
+                                       pe  =  11.297      Adjusted to redox equilibrium
                         Activity of water  =   0.998
                  Ionic strength (mol/kgw)  =   7.138e-03
                        Mass of water (kg)  =   9.971e-01
                  Total alkalinity (eq/kg)  =   4.902e-03
                        Total CO2 (mol/kg)  =   5.840e-03
-                         Temperature (�C)  =  25.00
-                  Electrical balance (eq)  =   3.531e-13
+                         Temperature (°C)  =  25.00
+                  Electrical balance (eq)  =   1.821e-13
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
                                Iterations  =   2
                                   Total H  = 1.110126e+02
@@ -43558,19 +43519,19 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm�/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
    H3O+            1.111e-07   1.027e-07    -6.954    -6.989    -0.034      0.00
    OH-             1.063e-07   9.713e-08    -6.973    -7.013    -0.039     (0)  
    H2O             5.556e+01   9.980e-01     1.745    -0.001     0.000     18.07
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -126.095  -126.095     0.001     (0)  
+   CH4             0.000e+00   0.000e+00  -124.886  -124.886     0.001     (0)  
 C(4)          5.840e-03
    HCO3-           4.704e-03   4.303e-03    -2.328    -2.366    -0.039     (0)  
    CO2             9.958e-04   9.974e-04    -3.002    -3.001     0.001     (0)  
    CaHCO3+         9.932e-05   9.111e-05    -4.003    -4.040    -0.037     (0)  
-   HCO[18O]O-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    HCO2[18O]-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
+   HCO[18O]O-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    HC[18O]O2-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    CaCO3           5.461e-06   5.470e-06    -5.263    -5.262     0.001     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
@@ -43579,9 +43540,9 @@ C(4)          5.840e-03
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-   HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HCO[18O]2-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HC[18O]2O-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
+   HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    CO2[18O]-2      1.677e-08   1.175e-08    -7.776    -7.930    -0.155     (0)  
 Ca            2.451e-03
    Ca+2            2.345e-03   1.659e-03    -2.630    -2.780    -0.150     (0)  
@@ -43589,23 +43550,23 @@ Ca            2.451e-03
    CaCO3           5.461e-06   5.470e-06    -5.263    -5.262     0.001     (0)  
    CaH[13C]O3+     1.108e-06   1.017e-06    -5.955    -5.993    -0.037     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    Ca[13C]O3       6.084e-08   6.094e-08    -7.216    -7.215     0.001     (0)  
    CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-H(0)          0.000e+00
-   H2              0.000e+00   0.000e+00   -40.022   -40.021     0.001     (0)  
-O(0)          9.185e-13
-   O2              4.574e-13   4.582e-13   -12.340   -12.339     0.001     (0)  
-   O[18O]          1.825e-15   1.828e-15   -14.739   -14.738     0.001     (0)  
+H(0)          3.812e-40
+   H2              1.906e-40   1.909e-40   -39.720   -39.719     0.001     (0)  
+O(0)          2.283e-13
+   O2              1.137e-13   1.139e-13   -12.944   -12.944     0.001     (0)  
+   O[18O]          4.537e-16   4.545e-16   -15.343   -15.342     0.001     (0)  
 [13C](-4)     0.000e+00
-   [13C]H4         0.000e+00   0.000e+00  -128.052  -128.051     0.001     (0)  
+   [13C]H4         0.000e+00   0.000e+00  -126.842  -126.842     0.001     (0)  
 [13C](4)      6.506e-05
    H[13C]O3-       5.248e-05   4.801e-05    -4.280    -4.319    -0.039     (0)  
    [13C]O2         1.101e-05   1.103e-05    -4.958    -4.957     0.001     (0)  
    CaH[13C]O3+     1.108e-06   1.017e-06    -5.955    -5.993    -0.037     (0)  
-   H[13C]O[18O]O-   1.047e-07   9.579e-08    -6.980    -7.019    -0.039     (0)  
    H[13C]O2[18O]-   1.047e-07   9.579e-08    -6.980    -7.019    -0.039     (0)  
+   H[13C]O[18O]O-   1.047e-07   9.579e-08    -6.980    -7.019    -0.039     (0)  
    H[13C][18O]O2-   1.047e-07   9.579e-08    -6.980    -7.019    -0.039     (0)  
    Ca[13C]O3       6.084e-08   6.094e-08    -7.216    -7.215     0.001     (0)  
    [13C]O[18O]     4.580e-08   4.588e-08    -7.339    -7.338     0.001     (0)  
@@ -43614,56 +43575,56 @@ O(0)          9.185e-13
    CaH[13C]O[18O]O+   2.211e-09   2.028e-09    -8.655    -8.693    -0.037     (0)  
    CaH[13C][18O]O2+   2.211e-09   2.028e-09    -8.655    -8.693    -0.037     (0)  
    Ca[13C]O2[18O]   3.641e-10   3.647e-10    -9.439    -9.438     0.001     (0)  
-   H[13C][18O]O[18O]-   2.089e-10   1.911e-10    -9.680    -9.719    -0.039     (0)  
-   H[13C][18O]2O-   2.089e-10   1.911e-10    -9.680    -9.719    -0.039     (0)  
    H[13C]O[18O]2-   2.089e-10   1.911e-10    -9.680    -9.719    -0.039     (0)  
+   H[13C][18O]2O-   2.089e-10   1.911e-10    -9.680    -9.719    -0.039     (0)  
+   H[13C][18O]O[18O]-   2.089e-10   1.911e-10    -9.680    -9.719    -0.039     (0)  
    [13C]O2[18O]-2   1.868e-10   1.309e-10    -9.729    -9.883    -0.155     (0)  
 [14C](-4)     0.000e+00
-   [14C]H4         0.000e+00   0.000e+00  -139.016  -139.015     0.001     (0)  
+   [14C]H4         0.000e+00   0.000e+00  -137.807  -137.806     0.001     (0)  
 [14C](4)      7.109e-16
    H[14C]O3-       5.743e-16   5.254e-16   -15.241   -15.280    -0.039     (0)  
    [14C]O2         1.195e-16   1.197e-16   -15.923   -15.922     0.001     (0)  
    CaH[14C]O3+     1.213e-17   1.112e-17   -16.916   -16.954    -0.037     (0)  
-   H[14C][18O]O2-   1.146e-18   1.048e-18   -17.941   -17.980    -0.039     (0)  
-   H[14C]O[18O]O-   1.146e-18   1.048e-18   -17.941   -17.980    -0.039     (0)  
    H[14C]O2[18O]-   1.146e-18   1.048e-18   -17.941   -17.980    -0.039     (0)  
+   H[14C]O[18O]O-   1.146e-18   1.048e-18   -17.941   -17.980    -0.039     (0)  
+   H[14C][18O]O2-   1.146e-18   1.048e-18   -17.941   -17.980    -0.039     (0)  
    Ca[14C]O3       6.648e-19   6.659e-19   -18.177   -18.177     0.001     (0)  
    [14C]O[18O]     4.969e-19   4.977e-19   -18.304   -18.303     0.001     (0)  
    [14C]O3-2       3.410e-19   2.389e-19   -18.467   -18.622    -0.155     (0)  
    CaH[14C]O2[18O]+   2.420e-20   2.220e-20   -19.616   -19.654    -0.037     (0)  
-   CaH[14C][18O]O2+   2.420e-20   2.220e-20   -19.616   -19.654    -0.037     (0)  
    CaH[14C]O[18O]O+   2.420e-20   2.220e-20   -19.616   -19.654    -0.037     (0)  
+   CaH[14C][18O]O2+   2.420e-20   2.220e-20   -19.616   -19.654    -0.037     (0)  
    Ca[14C]O2[18O]   3.979e-21   3.986e-21   -20.400   -20.399     0.001     (0)  
+   H[14C]O[18O]2-   2.286e-21   2.092e-21   -20.641   -20.680    -0.039     (0)  
    H[14C][18O]2O-   2.286e-21   2.092e-21   -20.641   -20.680    -0.039     (0)  
    H[14C][18O]O[18O]-   2.286e-21   2.092e-21   -20.641   -20.680    -0.039     (0)  
-   H[14C]O[18O]2-   2.286e-21   2.092e-21   -20.641   -20.680    -0.039     (0)  
    [14C]O2[18O]-2   2.041e-21   1.430e-21   -20.690   -20.845    -0.155     (0)  
 [18O](-2)     1.109e-01
    H2[18O]         1.108e-01   1.991e-03    -0.955    -2.701    -1.746     (0)  
    HCO2[18O]-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
-   HC[18O]O2-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    HCO[18O]O-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
+   HC[18O]O2-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-[18O](0)      1.829e-15
-   O[18O]          1.825e-15   1.828e-15   -14.739   -14.738     0.001     (0)  
-   [18O]2          1.821e-18   1.824e-18   -17.740   -17.739     0.001     (0)  
+[18O](0)      4.546e-16
+   O[18O]          4.537e-16   4.545e-16   -15.343   -15.342     0.001     (0)  
+   [18O]2          4.526e-19   4.534e-19   -18.344   -18.344     0.001     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
   [13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
-  [13C]H4(g)     -125.19   -128.05   -2.86  [13C]H4
+  [13C]H4(g)     -123.98   -126.84   -2.86  [13C]H4
   [13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
   [13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
   [14C][18O]2(g)  -19.82    -21.32   -1.50  [14C][18O]2
-  [14C]H4(g)     -136.16   -139.02   -2.86  [14C]H4
+  [14C]H4(g)     -134.95   -137.81   -2.86  [14C]H4
   [14C]O2(g)      -14.45    -15.92   -1.47  [14C]O2
   [14C]O[18O](g)  -16.83    -18.62   -1.79  [14C]O[18O]
-  [18O]2(g)       -15.45    -17.74   -2.29  [18O]2
+  [18O]2(g)       -16.05    -18.34   -2.29  [18O]2
   C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
   Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
   Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
@@ -43677,14 +43638,14 @@ O(0)          9.185e-13
   CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
   CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
   Calcite          -0.01     -8.49   -8.48  CaCO3
-  CH4(g)         -123.23   -126.09   -2.86  CH4
+  CH4(g)         -122.03   -124.89   -2.86  CH4
   CO2(g)           -1.53     -3.00   -1.47  CO2
   CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-  H2(g)           -36.87    -40.02   -3.15  H2
+  H2(g)           -36.57    -39.72   -3.15  H2
   H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
   H2O(g)           -1.51     -0.00    1.51  H2O
-  O2(g)            -9.45    -12.34   -2.89  O2
-  O[18O](g)       -12.15    -15.04   -2.89  O[18O]
+  O2(g)           -10.05    -12.94   -2.89  O2
+  O[18O](g)       -12.75    -15.64   -2.89  O[18O]
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -43754,7 +43715,7 @@ Calcite                                     2.81e-02
      R(18O) H3O+         	 2.04133e-03	         18.019  permil    
      R(18O) O2(aq)       	 1.99520e-03	        -4.9893  permil    
      R(13C) CO2(aq)      	 1.10610e-02	         -10.66  permil    
-     R(14C) CO2(aq)      	 1.18232e-13	         10.055  pmc       
+     R(14C) CO2(aq)      	 1.18231e-13	         10.055  pmc       
      R(18O) CO2(aq)      	 2.07916e-03	         36.885  permil    
      R(18O) HCO3-        	 1.99520e-03	        -4.9893  permil    
      R(13C) HCO3-        	 1.11572e-02	        -2.0531  permil    
@@ -43774,12 +43735,12 @@ Calcite                                     2.81e-02
 
 Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
 Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
-Alpha 18O O2(aq)/H2O(l)                           1   -2.2495e-09             0
+Alpha 18O O2(aq)/H2O(l)                           1   -2.2675e-09             0
 Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1   -3.4417e-12             0
+Alpha 18O HCO3-/H2O(l)                            1    -5.218e-12             0
 Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
 Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1   -1.6337e-09             0
+Alpha 18O CO3-2/H2O(l)                            1   -1.6709e-09             0
 Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
 Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
 Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
@@ -43799,14 +43760,14 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.989      Charge balance
-                                       pe  =  11.449      Adjusted to redox equilibrium
+                                       pe  =  11.306      Adjusted to redox equilibrium
                         Activity of water  =   0.998
                  Ionic strength (mol/kgw)  =   7.138e-03
                        Mass of water (kg)  =   9.971e-01
                  Total alkalinity (eq/kg)  =   4.902e-03
                        Total CO2 (mol/kg)  =   5.840e-03
-                         Temperature (�C)  =  25.00
-                  Electrical balance (eq)  =   3.531e-13
+                         Temperature (°C)  =  25.00
+                  Electrical balance (eq)  =   1.821e-13
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
                                Iterations  =   2
                                   Total H  = 1.110126e+02
@@ -43815,30 +43776,30 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm�/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
    H3O+            1.111e-07   1.027e-07    -6.954    -6.989    -0.034      0.00
    OH-             1.063e-07   9.713e-08    -6.973    -7.013    -0.039     (0)  
    H2O             5.556e+01   9.980e-01     1.745    -0.001     0.000     18.07
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -126.102  -126.101     0.001     (0)  
+   CH4             0.000e+00   0.000e+00  -124.963  -124.962     0.001     (0)  
 C(4)          5.840e-03
    HCO3-           4.704e-03   4.303e-03    -2.328    -2.366    -0.039     (0)  
    CO2             9.958e-04   9.974e-04    -3.002    -3.001     0.001     (0)  
    CaHCO3+         9.932e-05   9.111e-05    -4.003    -4.040    -0.037     (0)  
    HCO2[18O]-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
-   HC[18O]O2-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    HCO[18O]O-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
+   HC[18O]O2-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    CaCO3           5.461e-06   5.470e-06    -5.263    -5.262     0.001     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CO3-2           2.801e-06   1.962e-06    -5.553    -5.707    -0.155     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-   HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HCO[18O]2-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HC[18O]2O-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
+   HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    CO2[18O]-2      1.677e-08   1.175e-08    -7.776    -7.930    -0.155     (0)  
 Ca            2.451e-03
    Ca+2            2.345e-03   1.659e-03    -2.630    -2.780    -0.150     (0)  
@@ -43846,81 +43807,81 @@ Ca            2.451e-03
    CaCO3           5.461e-06   5.470e-06    -5.263    -5.262     0.001     (0)  
    CaH[13C]O3+     1.108e-06   1.017e-06    -5.955    -5.993    -0.037     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    Ca[13C]O3       6.084e-08   6.094e-08    -7.216    -7.215     0.001     (0)  
    CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-H(0)          0.000e+00
-   H2              0.000e+00   0.000e+00   -40.024   -40.023     0.001     (0)  
-O(0)          9.253e-13
-   O2              4.608e-13   4.615e-13   -12.336   -12.336     0.001     (0)  
-   O[18O]          1.839e-15   1.842e-15   -14.735   -14.735     0.001     (0)  
+H(0)          3.648e-40
+   H2              1.824e-40   1.827e-40   -39.739   -39.738     0.001     (0)  
+O(0)          2.494e-13
+   O2              1.242e-13   1.244e-13   -12.906   -12.905     0.001     (0)  
+   O[18O]          4.956e-16   4.964e-16   -15.305   -15.304     0.001     (0)  
 [13C](-4)     0.000e+00
-   [13C]H4         0.000e+00   0.000e+00  -128.058  -128.057     0.001     (0)  
+   [13C]H4         0.000e+00   0.000e+00  -126.919  -126.918     0.001     (0)  
 [13C](4)      6.506e-05
    H[13C]O3-       5.248e-05   4.801e-05    -4.280    -4.319    -0.039     (0)  
    [13C]O2         1.101e-05   1.103e-05    -4.958    -4.957     0.001     (0)  
    CaH[13C]O3+     1.108e-06   1.017e-06    -5.955    -5.993    -0.037     (0)  
    H[13C]O2[18O]-   1.047e-07   9.579e-08    -6.980    -7.019    -0.039     (0)  
-   H[13C][18O]O2-   1.047e-07   9.579e-08    -6.980    -7.019    -0.039     (0)  
    H[13C]O[18O]O-   1.047e-07   9.579e-08    -6.980    -7.019    -0.039     (0)  
+   H[13C][18O]O2-   1.047e-07   9.579e-08    -6.980    -7.019    -0.039     (0)  
    Ca[13C]O3       6.084e-08   6.094e-08    -7.216    -7.215     0.001     (0)  
    [13C]O[18O]     4.580e-08   4.588e-08    -7.339    -7.338     0.001     (0)  
    [13C]O3-2       3.121e-08   2.186e-08    -7.506    -7.660    -0.155     (0)  
+   CaH[13C]O2[18O]+   2.211e-09   2.028e-09    -8.655    -8.693    -0.037     (0)  
    CaH[13C]O[18O]O+   2.211e-09   2.028e-09    -8.655    -8.693    -0.037     (0)  
    CaH[13C][18O]O2+   2.211e-09   2.028e-09    -8.655    -8.693    -0.037     (0)  
-   CaH[13C]O2[18O]+   2.211e-09   2.028e-09    -8.655    -8.693    -0.037     (0)  
    Ca[13C]O2[18O]   3.641e-10   3.647e-10    -9.439    -9.438     0.001     (0)  
-   H[13C][18O]O[18O]-   2.089e-10   1.911e-10    -9.680    -9.719    -0.039     (0)  
-   H[13C][18O]2O-   2.089e-10   1.911e-10    -9.680    -9.719    -0.039     (0)  
    H[13C]O[18O]2-   2.089e-10   1.911e-10    -9.680    -9.719    -0.039     (0)  
+   H[13C][18O]2O-   2.089e-10   1.911e-10    -9.680    -9.719    -0.039     (0)  
+   H[13C][18O]O[18O]-   2.089e-10   1.911e-10    -9.680    -9.719    -0.039     (0)  
    [13C]O2[18O]-2   1.868e-10   1.309e-10    -9.729    -9.883    -0.155     (0)  
 [14C](-4)     0.000e+00
-   [14C]H4         0.000e+00   0.000e+00  -139.029  -139.028     0.001     (0)  
+   [14C]H4         0.000e+00   0.000e+00  -137.890  -137.890     0.001     (0)  
 [14C](4)      7.005e-16
    H[14C]O3-       5.658e-16   5.177e-16   -15.247   -15.286    -0.039     (0)  
    [14C]O2         1.177e-16   1.179e-16   -15.929   -15.928     0.001     (0)  
    CaH[14C]O3+     1.195e-17   1.096e-17   -16.923   -16.960    -0.037     (0)  
-   H[14C][18O]O2-   1.129e-18   1.033e-18   -17.947   -17.986    -0.039     (0)  
-   H[14C]O[18O]O-   1.129e-18   1.033e-18   -17.947   -17.986    -0.039     (0)  
    H[14C]O2[18O]-   1.129e-18   1.033e-18   -17.947   -17.986    -0.039     (0)  
+   H[14C]O[18O]O-   1.129e-18   1.033e-18   -17.947   -17.986    -0.039     (0)  
+   H[14C][18O]O2-   1.129e-18   1.033e-18   -17.947   -17.986    -0.039     (0)  
    Ca[14C]O3       6.550e-19   6.561e-19   -18.184   -18.183     0.001     (0)  
    [14C]O[18O]     4.896e-19   4.904e-19   -18.310   -18.309     0.001     (0)  
    [14C]O3-2       3.360e-19   2.354e-19   -18.474   -18.628    -0.155     (0)  
    CaH[14C]O2[18O]+   2.384e-20   2.187e-20   -19.623   -19.660    -0.037     (0)  
-   CaH[14C][18O]O2+   2.384e-20   2.187e-20   -19.623   -19.660    -0.037     (0)  
    CaH[14C]O[18O]O+   2.384e-20   2.187e-20   -19.623   -19.660    -0.037     (0)  
+   CaH[14C][18O]O2+   2.384e-20   2.187e-20   -19.623   -19.660    -0.037     (0)  
    Ca[14C]O2[18O]   3.921e-21   3.927e-21   -20.407   -20.406     0.001     (0)  
-   H[14C][18O]O[18O]-   2.252e-21   2.061e-21   -20.647   -20.686    -0.039     (0)  
    H[14C]O[18O]2-   2.252e-21   2.061e-21   -20.647   -20.686    -0.039     (0)  
    H[14C][18O]2O-   2.252e-21   2.061e-21   -20.647   -20.686    -0.039     (0)  
+   H[14C][18O]O[18O]-   2.252e-21   2.061e-21   -20.647   -20.686    -0.039     (0)  
    [14C]O2[18O]-2   2.011e-21   1.409e-21   -20.697   -20.851    -0.155     (0)  
 [18O](-2)     1.109e-01
    H2[18O]         1.108e-01   1.991e-03    -0.955    -2.701    -1.746     (0)  
    HCO2[18O]-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
-   HC[18O]O2-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    HCO[18O]O-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
+   HC[18O]O2-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-[18O](0)      1.842e-15
-   O[18O]          1.839e-15   1.842e-15   -14.735   -14.735     0.001     (0)  
-   [18O]2          1.834e-18   1.837e-18   -17.737   -17.736     0.001     (0)  
+   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+[18O](0)      4.966e-16
+   O[18O]          4.956e-16   4.964e-16   -15.305   -15.304     0.001     (0)  
+   [18O]2          4.944e-19   4.952e-19   -18.306   -18.305     0.001     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
   [13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
-  [13C]H4(g)     -125.20   -128.06   -2.86  [13C]H4
+  [13C]H4(g)     -124.06   -126.92   -2.86  [13C]H4
   [13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
   [13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
   [14C][18O]2(g)  -19.82    -21.33   -1.50  [14C][18O]2
-  [14C]H4(g)     -136.17   -139.03   -2.86  [14C]H4
+  [14C]H4(g)     -135.03   -137.89   -2.86  [14C]H4
   [14C]O2(g)      -14.46    -15.93   -1.47  [14C]O2
   [14C]O[18O](g)  -16.84    -18.63   -1.79  [14C]O[18O]
-  [18O]2(g)       -15.45    -17.74   -2.29  [18O]2
+  [18O]2(g)       -16.01    -18.31   -2.29  [18O]2
   C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
   Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
   Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
@@ -43934,14 +43895,14 @@ O(0)          9.253e-13
   CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
   CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
   Calcite          -0.01     -8.49   -8.48  CaCO3
-  CH4(g)         -123.24   -126.10   -2.86  CH4
+  CH4(g)         -122.10   -124.96   -2.86  CH4
   CO2(g)           -1.53     -3.00   -1.47  CO2
   CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-  H2(g)           -36.87    -40.02   -3.15  H2
+  H2(g)           -36.59    -39.74   -3.15  H2
   H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
   H2O(g)           -1.51     -0.00    1.51  H2O
-  O2(g)            -9.44    -12.34   -2.89  O2
-  O[18O](g)       -12.14    -15.04   -2.89  O[18O]
+  O2(g)           -10.01    -12.91   -2.89  O2
+  O[18O](g)       -12.71    -15.61   -2.89  O[18O]
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -44031,12 +43992,12 @@ Calcite                                     2.86e-02
 
 Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
 Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
-Alpha 18O O2(aq)/H2O(l)                           1   -2.2677e-09             0
+Alpha 18O O2(aq)/H2O(l)                           1   -2.2525e-09             0
 Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1   -1.7764e-12             0
+Alpha 18O HCO3-/H2O(l)                            1   -2.5535e-12             0
 Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
 Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1   -1.6654e-09             0
+Alpha 18O CO3-2/H2O(l)                            1   -1.7006e-09             0
 Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
 Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
 Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
@@ -44056,14 +44017,14 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.989      Charge balance
-                                       pe  =  11.443      Adjusted to redox equilibrium
+                                       pe  =  11.290      Adjusted to redox equilibrium
                         Activity of water  =   0.998
                  Ionic strength (mol/kgw)  =   7.138e-03
                        Mass of water (kg)  =   9.971e-01
                  Total alkalinity (eq/kg)  =   4.902e-03
                        Total CO2 (mol/kg)  =   5.840e-03
-                         Temperature (�C)  =  25.00
-                  Electrical balance (eq)  =   3.531e-13
+                         Temperature (°C)  =  25.00
+                  Electrical balance (eq)  =   1.821e-13
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
                                Iterations  =   2
                                   Total H  = 1.110126e+02
@@ -44072,20 +44033,20 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm�/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
    H3O+            1.111e-07   1.027e-07    -6.954    -6.989    -0.034      0.00
    OH-             1.063e-07   9.713e-08    -6.973    -7.013    -0.039     (0)  
    H2O             5.556e+01   9.980e-01     1.745    -0.001     0.000     18.07
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -126.055  -126.054     0.001     (0)  
+   CH4             0.000e+00   0.000e+00  -124.835  -124.834     0.001     (0)  
 C(4)          5.840e-03
    HCO3-           4.704e-03   4.303e-03    -2.328    -2.366    -0.039     (0)  
    CO2             9.958e-04   9.974e-04    -3.002    -3.001     0.001     (0)  
    CaHCO3+         9.932e-05   9.111e-05    -4.003    -4.040    -0.037     (0)  
-   HC[18O]O2-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    HCO2[18O]-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
+   HCO[18O]O-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
+   HC[18O]O2-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    CaCO3           5.461e-06   5.470e-06    -5.263    -5.262     0.001     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CO3-2           2.801e-06   1.962e-06    -5.553    -5.707    -0.155     (0)  
@@ -44093,9 +44054,9 @@ C(4)          5.840e-03
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-   HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HCO[18O]2-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HC[18O]2O-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
+   HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    CO2[18O]-2      1.677e-08   1.175e-08    -7.776    -7.930    -0.155     (0)  
 Ca            2.451e-03
    Ca+2            2.345e-03   1.659e-03    -2.630    -2.780    -0.150     (0)  
@@ -44103,50 +44064,50 @@ Ca            2.451e-03
    CaCO3           5.461e-06   5.470e-06    -5.263    -5.262     0.001     (0)  
    CaH[13C]O3+     1.108e-06   1.017e-06    -5.955    -5.993    -0.037     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    Ca[13C]O3       6.084e-08   6.094e-08    -7.216    -7.215     0.001     (0)  
    CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-H(0)          0.000e+00
-   H2              0.000e+00   0.000e+00   -40.012   -40.011     0.001     (0)  
-O(0)          8.769e-13
-   O2              4.367e-13   4.374e-13   -12.360   -12.359     0.001     (0)  
-   O[18O]          1.743e-15   1.746e-15   -14.759   -14.758     0.001     (0)  
+H(0)          3.927e-40
+   H2              1.963e-40   1.967e-40   -39.707   -39.706     0.001     (0)  
+O(0)          2.152e-13
+   O2              1.072e-13   1.073e-13   -12.970   -12.969     0.001     (0)  
+   O[18O]          4.276e-16   4.283e-16   -15.369   -15.368     0.001     (0)  
 [13C](-4)     0.000e+00
-   [13C]H4         0.000e+00   0.000e+00  -128.011  -128.011     0.001     (0)  
+   [13C]H4         0.000e+00   0.000e+00  -126.791  -126.790     0.001     (0)  
 [13C](4)      6.506e-05
    H[13C]O3-       5.248e-05   4.801e-05    -4.280    -4.319    -0.039     (0)  
    [13C]O2         1.101e-05   1.103e-05    -4.958    -4.957     0.001     (0)  
    CaH[13C]O3+     1.108e-06   1.017e-06    -5.955    -5.993    -0.037     (0)  
-   H[13C][18O]O2-   1.047e-07   9.579e-08    -6.980    -7.019    -0.039     (0)  
-   H[13C]O[18O]O-   1.047e-07   9.579e-08    -6.980    -7.019    -0.039     (0)  
    H[13C]O2[18O]-   1.047e-07   9.579e-08    -6.980    -7.019    -0.039     (0)  
+   H[13C]O[18O]O-   1.047e-07   9.579e-08    -6.980    -7.019    -0.039     (0)  
+   H[13C][18O]O2-   1.047e-07   9.579e-08    -6.980    -7.019    -0.039     (0)  
    Ca[13C]O3       6.084e-08   6.094e-08    -7.216    -7.215     0.001     (0)  
    [13C]O[18O]     4.580e-08   4.588e-08    -7.339    -7.338     0.001     (0)  
    [13C]O3-2       3.121e-08   2.186e-08    -7.506    -7.660    -0.155     (0)  
-   CaH[13C][18O]O2+   2.211e-09   2.028e-09    -8.655    -8.693    -0.037     (0)  
    CaH[13C]O2[18O]+   2.211e-09   2.028e-09    -8.655    -8.693    -0.037     (0)  
    CaH[13C]O[18O]O+   2.211e-09   2.028e-09    -8.655    -8.693    -0.037     (0)  
+   CaH[13C][18O]O2+   2.211e-09   2.028e-09    -8.655    -8.693    -0.037     (0)  
    Ca[13C]O2[18O]   3.642e-10   3.648e-10    -9.439    -9.438     0.001     (0)  
-   H[13C][18O]O[18O]-   2.089e-10   1.911e-10    -9.680    -9.719    -0.039     (0)  
-   H[13C][18O]2O-   2.089e-10   1.911e-10    -9.680    -9.719    -0.039     (0)  
    H[13C]O[18O]2-   2.089e-10   1.911e-10    -9.680    -9.719    -0.039     (0)  
+   H[13C][18O]2O-   2.089e-10   1.911e-10    -9.680    -9.719    -0.039     (0)  
+   H[13C][18O]O[18O]-   2.089e-10   1.911e-10    -9.680    -9.719    -0.039     (0)  
    [13C]O2[18O]-2   1.868e-10   1.309e-10    -9.729    -9.883    -0.155     (0)  
 [14C](-4)     0.000e+00
-   [14C]H4         0.000e+00   0.000e+00  -138.989  -138.988     0.001     (0)  
+   [14C]H4         0.000e+00   0.000e+00  -137.768  -137.768     0.001     (0)  
 [14C](4)      6.903e-16
    H[14C]O3-       5.576e-16   5.101e-16   -15.254   -15.292    -0.039     (0)  
    [14C]O2         1.160e-16   1.162e-16   -15.935   -15.935     0.001     (0)  
    CaH[14C]O3+     1.177e-17   1.080e-17   -16.929   -16.967    -0.037     (0)  
-   H[14C][18O]O2-   1.113e-18   1.018e-18   -17.954   -17.992    -0.039     (0)  
-   H[14C]O[18O]O-   1.113e-18   1.018e-18   -17.954   -17.992    -0.039     (0)  
    H[14C]O2[18O]-   1.113e-18   1.018e-18   -17.954   -17.992    -0.039     (0)  
+   H[14C]O[18O]O-   1.113e-18   1.018e-18   -17.954   -17.992    -0.039     (0)  
+   H[14C][18O]O2-   1.113e-18   1.018e-18   -17.954   -17.992    -0.039     (0)  
    Ca[14C]O3       6.455e-19   6.466e-19   -18.190   -18.189     0.001     (0)  
    [14C]O[18O]     4.825e-19   4.833e-19   -18.317   -18.316     0.001     (0)  
    [14C]O3-2       3.311e-19   2.320e-19   -18.480   -18.635    -0.155     (0)  
    CaH[14C]O2[18O]+   2.349e-20   2.155e-20   -19.629   -19.667    -0.037     (0)  
-   CaH[14C][18O]O2+   2.349e-20   2.155e-20   -19.629   -19.667    -0.037     (0)  
    CaH[14C]O[18O]O+   2.349e-20   2.155e-20   -19.629   -19.667    -0.037     (0)  
+   CaH[14C][18O]O2+   2.349e-20   2.155e-20   -19.629   -19.667    -0.037     (0)  
    Ca[14C]O2[18O]   3.864e-21   3.870e-21   -20.413   -20.412     0.001     (0)  
    H[14C]O[18O]2-   2.220e-21   2.031e-21   -20.654   -20.692    -0.039     (0)  
    H[14C][18O]2O-   2.220e-21   2.031e-21   -20.654   -20.692    -0.039     (0)  
@@ -44155,29 +44116,29 @@ O(0)          8.769e-13
 [18O](-2)     1.109e-01
    H2[18O]         1.108e-01   1.991e-03    -0.955    -2.701    -1.746     (0)  
    HCO2[18O]-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
-   HC[18O]O2-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    HCO[18O]O-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
+   HC[18O]O2-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-[18O](0)      1.746e-15
-   O[18O]          1.743e-15   1.746e-15   -14.759   -14.758     0.001     (0)  
-   [18O]2          1.738e-18   1.741e-18   -17.760   -17.759     0.001     (0)  
+[18O](0)      4.285e-16
+   O[18O]          4.276e-16   4.283e-16   -15.369   -15.368     0.001     (0)  
+   [18O]2          4.266e-19   4.273e-19   -18.370   -18.369     0.001     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
   [13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
-  [13C]H4(g)     -125.15   -128.01   -2.86  [13C]H4
+  [13C]H4(g)     -123.93   -126.79   -2.86  [13C]H4
   [13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
   [13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
   [14C][18O]2(g)  -19.83    -21.33   -1.50  [14C][18O]2
-  [14C]H4(g)     -136.13   -138.99   -2.86  [14C]H4
+  [14C]H4(g)     -134.91   -137.77   -2.86  [14C]H4
   [14C]O2(g)      -14.47    -15.93   -1.47  [14C]O2
   [14C]O[18O](g)  -16.85    -18.63   -1.79  [14C]O[18O]
-  [18O]2(g)       -15.47    -17.76   -2.29  [18O]2
+  [18O]2(g)       -16.08    -18.37   -2.29  [18O]2
   C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
   Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
   Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
@@ -44191,14 +44152,14 @@ O(0)          8.769e-13
   CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
   CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
   Calcite          -0.01     -8.49   -8.48  CaCO3
-  CH4(g)         -123.19   -126.05   -2.86  CH4
+  CH4(g)         -121.97   -124.83   -2.86  CH4
   CO2(g)           -1.53     -3.00   -1.47  CO2
   CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-  H2(g)           -36.86    -40.01   -3.15  H2
+  H2(g)           -36.56    -39.71   -3.15  H2
   H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
   H2O(g)           -1.51     -0.00    1.51  H2O
-  O2(g)            -9.47    -12.36   -2.89  O2
-  O[18O](g)       -12.17    -15.06   -2.89  O[18O]
+  O2(g)           -10.08    -12.97   -2.89  O2
+  O[18O](g)       -12.78    -15.67   -2.89  O[18O]
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -44288,12 +44249,12 @@ Calcite                                     2.91e-02
 
 Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
 Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
-Alpha 18O O2(aq)/H2O(l)                           1   -2.2734e-09             0
+Alpha 18O O2(aq)/H2O(l)                           1     -2.26e-09             0
 Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1   -2.4425e-12             0
+Alpha 18O HCO3-/H2O(l)                            1   -1.3323e-12             0
 Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
 Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1   -1.6459e-09             0
+Alpha 18O CO3-2/H2O(l)                            1   -1.6845e-09             0
 Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
 Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
 Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
@@ -44313,14 +44274,14 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.989      Charge balance
-                                       pe  =  11.440      Adjusted to redox equilibrium
+                                       pe  =  11.278      Adjusted to redox equilibrium
                         Activity of water  =   0.998
                  Ionic strength (mol/kgw)  =   7.138e-03
                        Mass of water (kg)  =   9.971e-01
                  Total alkalinity (eq/kg)  =   4.902e-03
                        Total CO2 (mol/kg)  =   5.840e-03
-                         Temperature (�C)  =  25.00
-                  Electrical balance (eq)  =   3.531e-13
+                         Temperature (°C)  =  25.00
+                  Electrical balance (eq)  =   1.821e-13
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
                                Iterations  =   2
                                   Total H  = 1.110126e+02
@@ -44329,30 +44290,30 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm�/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
    H3O+            1.111e-07   1.027e-07    -6.954    -6.989    -0.034      0.00
    OH-             1.063e-07   9.713e-08    -6.973    -7.013    -0.039     (0)  
    H2O             5.556e+01   9.980e-01     1.745    -0.001     0.000     18.07
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -126.032  -126.032     0.001     (0)  
+   CH4             0.000e+00   0.000e+00  -124.738  -124.738     0.001     (0)  
 C(4)          5.840e-03
    HCO3-           4.704e-03   4.303e-03    -2.328    -2.366    -0.039     (0)  
    CO2             9.958e-04   9.974e-04    -3.002    -3.001     0.001     (0)  
    CaHCO3+         9.932e-05   9.111e-05    -4.003    -4.040    -0.037     (0)  
-   HCO[18O]O-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    HCO2[18O]-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
+   HCO[18O]O-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    HC[18O]O2-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    CaCO3           5.461e-06   5.470e-06    -5.263    -5.262     0.001     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CO3-2           2.801e-06   1.962e-06    -5.553    -5.707    -0.155     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-   HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HCO[18O]2-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HC[18O]2O-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
+   HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    CO2[18O]-2      1.677e-08   1.175e-08    -7.776    -7.930    -0.155     (0)  
 Ca            2.451e-03
    Ca+2            2.345e-03   1.659e-03    -2.630    -2.780    -0.150     (0)  
@@ -44360,23 +44321,23 @@ Ca            2.451e-03
    CaCO3           5.461e-06   5.470e-06    -5.263    -5.262     0.001     (0)  
    CaH[13C]O3+     1.108e-06   1.017e-06    -5.955    -5.993    -0.037     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    Ca[13C]O3       6.084e-08   6.094e-08    -7.216    -7.215     0.001     (0)  
    CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-H(0)          0.000e+00
-   H2              0.000e+00   0.000e+00   -40.006   -40.006     0.001     (0)  
-O(0)          8.541e-13
-   O2              4.254e-13   4.261e-13   -12.371   -12.371     0.001     (0)  
-   O[18O]          1.697e-15   1.700e-15   -14.770   -14.770     0.001     (0)  
+H(0)          4.151e-40
+   H2              2.076e-40   2.079e-40   -39.683   -39.682     0.001     (0)  
+O(0)          1.925e-13
+   O2              9.589e-14   9.604e-14   -13.018   -13.018     0.001     (0)  
+   O[18O]          3.826e-16   3.833e-16   -15.417   -15.417     0.001     (0)  
 [13C](-4)     0.000e+00
-   [13C]H4         0.000e+00   0.000e+00  -127.988  -127.988     0.001     (0)  
+   [13C]H4         0.000e+00   0.000e+00  -126.694  -126.694     0.001     (0)  
 [13C](4)      6.506e-05
    H[13C]O3-       5.248e-05   4.801e-05    -4.280    -4.319    -0.039     (0)  
    [13C]O2         1.102e-05   1.103e-05    -4.958    -4.957     0.001     (0)  
    CaH[13C]O3+     1.108e-06   1.017e-06    -5.955    -5.993    -0.037     (0)  
-   H[13C]O[18O]O-   1.047e-07   9.580e-08    -6.980    -7.019    -0.039     (0)  
    H[13C]O2[18O]-   1.047e-07   9.580e-08    -6.980    -7.019    -0.039     (0)  
+   H[13C]O[18O]O-   1.047e-07   9.580e-08    -6.980    -7.019    -0.039     (0)  
    H[13C][18O]O2-   1.047e-07   9.580e-08    -6.980    -7.019    -0.039     (0)  
    Ca[13C]O3       6.084e-08   6.094e-08    -7.216    -7.215     0.001     (0)  
    [13C]O[18O]     4.581e-08   4.588e-08    -7.339    -7.338     0.001     (0)  
@@ -44385,56 +44346,56 @@ O(0)          8.541e-13
    CaH[13C]O[18O]O+   2.211e-09   2.028e-09    -8.655    -8.693    -0.037     (0)  
    CaH[13C][18O]O2+   2.211e-09   2.028e-09    -8.655    -8.693    -0.037     (0)  
    Ca[13C]O2[18O]   3.642e-10   3.648e-10    -9.439    -9.438     0.001     (0)  
-   H[13C][18O]O[18O]-   2.089e-10   1.911e-10    -9.680    -9.719    -0.039     (0)  
-   H[13C][18O]2O-   2.089e-10   1.911e-10    -9.680    -9.719    -0.039     (0)  
    H[13C]O[18O]2-   2.089e-10   1.911e-10    -9.680    -9.719    -0.039     (0)  
+   H[13C][18O]2O-   2.089e-10   1.911e-10    -9.680    -9.719    -0.039     (0)  
+   H[13C][18O]O[18O]-   2.089e-10   1.911e-10    -9.680    -9.719    -0.039     (0)  
    [13C]O2[18O]-2   1.868e-10   1.309e-10    -9.729    -9.883    -0.155     (0)  
 [14C](-4)     0.000e+00
-   [14C]H4         0.000e+00   0.000e+00  -138.972  -138.971     0.001     (0)  
+   [14C]H4         0.000e+00   0.000e+00  -137.678  -137.677     0.001     (0)  
 [14C](4)      6.804e-16
    H[14C]O3-       5.496e-16   5.028e-16   -15.260   -15.299    -0.039     (0)  
    [14C]O2         1.144e-16   1.146e-16   -15.942   -15.941     0.001     (0)  
    CaH[14C]O3+     1.161e-17   1.065e-17   -16.935   -16.973    -0.037     (0)  
-   H[14C][18O]O2-   1.097e-18   1.003e-18   -17.960   -17.999    -0.039     (0)  
-   H[14C]O[18O]O-   1.097e-18   1.003e-18   -17.960   -17.999    -0.039     (0)  
    H[14C]O2[18O]-   1.097e-18   1.003e-18   -17.960   -17.999    -0.039     (0)  
+   H[14C]O[18O]O-   1.097e-18   1.003e-18   -17.960   -17.999    -0.039     (0)  
+   H[14C][18O]O2-   1.097e-18   1.003e-18   -17.960   -17.999    -0.039     (0)  
    Ca[14C]O3       6.362e-19   6.373e-19   -18.196   -18.196     0.001     (0)  
    [14C]O[18O]     4.756e-19   4.763e-19   -18.323   -18.322     0.001     (0)  
    [14C]O3-2       3.264e-19   2.286e-19   -18.486   -18.641    -0.155     (0)  
    CaH[14C]O2[18O]+   2.316e-20   2.124e-20   -19.635   -19.673    -0.037     (0)  
-   CaH[14C][18O]O2+   2.316e-20   2.124e-20   -19.635   -19.673    -0.037     (0)  
    CaH[14C]O[18O]O+   2.316e-20   2.124e-20   -19.635   -19.673    -0.037     (0)  
+   CaH[14C][18O]O2+   2.316e-20   2.124e-20   -19.635   -19.673    -0.037     (0)  
    Ca[14C]O2[18O]   3.808e-21   3.815e-21   -20.419   -20.419     0.001     (0)  
+   H[14C]O[18O]2-   2.188e-21   2.002e-21   -20.660   -20.699    -0.039     (0)  
    H[14C][18O]2O-   2.188e-21   2.002e-21   -20.660   -20.699    -0.039     (0)  
    H[14C][18O]O[18O]-   2.188e-21   2.002e-21   -20.660   -20.699    -0.039     (0)  
-   H[14C]O[18O]2-   2.188e-21   2.002e-21   -20.660   -20.699    -0.039     (0)  
    [14C]O2[18O]-2   1.954e-21   1.369e-21   -20.709   -20.864    -0.155     (0)  
 [18O](-2)     1.109e-01
    H2[18O]         1.108e-01   1.991e-03    -0.955    -2.701    -1.746     (0)  
    HCO2[18O]-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
-   HC[18O]O2-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    HCO[18O]O-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
+   HC[18O]O2-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-[18O](0)      1.701e-15
-   O[18O]          1.697e-15   1.700e-15   -14.770   -14.770     0.001     (0)  
-   [18O]2          1.693e-18   1.696e-18   -17.771   -17.771     0.001     (0)  
+   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+[18O](0)      3.834e-16
+   O[18O]          3.826e-16   3.833e-16   -15.417   -15.417     0.001     (0)  
+   [18O]2          3.817e-19   3.823e-19   -18.418   -18.418     0.001     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
   [13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
-  [13C]H4(g)     -125.13   -127.99   -2.86  [13C]H4
+  [13C]H4(g)     -123.83   -126.69   -2.86  [13C]H4
   [13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
   [13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
   [14C][18O]2(g)  -19.84    -21.34   -1.50  [14C][18O]2
-  [14C]H4(g)     -136.11   -138.97   -2.86  [14C]H4
+  [14C]H4(g)     -134.82   -137.68   -2.86  [14C]H4
   [14C]O2(g)      -14.47    -15.94   -1.47  [14C]O2
   [14C]O[18O](g)  -16.85    -18.64   -1.79  [14C]O[18O]
-  [18O]2(g)       -15.48    -17.77   -2.29  [18O]2
+  [18O]2(g)       -16.13    -18.42   -2.29  [18O]2
   C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
   Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
   Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
@@ -44448,14 +44409,14 @@ O(0)          8.541e-13
   CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
   CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
   Calcite          -0.01     -8.49   -8.48  CaCO3
-  CH4(g)         -123.17   -126.03   -2.86  CH4
+  CH4(g)         -121.88   -124.74   -2.86  CH4
   CO2(g)           -1.53     -3.00   -1.47  CO2
   CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-  H2(g)           -36.86    -40.01   -3.15  H2
+  H2(g)           -36.53    -39.68   -3.15  H2
   H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
   H2O(g)           -1.51     -0.00    1.51  H2O
-  O2(g)            -9.48    -12.37   -2.89  O2
-  O[18O](g)       -12.18    -15.07   -2.89  O[18O]
+  O2(g)           -10.13    -13.02   -2.89  O2
+  O[18O](g)       -12.83    -15.72   -2.89  O[18O]
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -44545,12 +44506,12 @@ Calcite                                     2.96e-02
 
 Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
 Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
-Alpha 18O O2(aq)/H2O(l)                           1   -2.2362e-09             0
+Alpha 18O O2(aq)/H2O(l)                           1   -2.2553e-09             0
 Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1   -2.9976e-12             0
+Alpha 18O HCO3-/H2O(l)                            1   -5.4401e-12             0
 Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
 Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1   -1.5472e-09             0
+Alpha 18O CO3-2/H2O(l)                            1   -1.7905e-09             0
 Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
 Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
 Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
@@ -44570,14 +44531,14 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.989      Charge balance
-                                       pe  =  11.439      Adjusted to redox equilibrium
+                                       pe  =  11.274      Adjusted to redox equilibrium
                         Activity of water  =   0.998
                  Ionic strength (mol/kgw)  =   7.138e-03
                        Mass of water (kg)  =   9.971e-01
                  Total alkalinity (eq/kg)  =   4.902e-03
                        Total CO2 (mol/kg)  =   5.840e-03
-                         Temperature (�C)  =  25.00
-                  Electrical balance (eq)  =   3.531e-13
+                         Temperature (°C)  =  25.00
+                  Electrical balance (eq)  =   1.821e-13
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
                                Iterations  =   2
                                   Total H  = 1.110126e+02
@@ -44586,20 +44547,20 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm�/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
    H3O+            1.111e-07   1.027e-07    -6.954    -6.989    -0.034      0.00
    OH-             1.063e-07   9.713e-08    -6.973    -7.013    -0.039     (0)  
    H2O             5.556e+01   9.980e-01     1.745    -0.001     0.000     18.07
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -126.024  -126.023     0.001     (0)  
+   CH4             0.000e+00   0.000e+00  -124.701  -124.700     0.001     (0)  
 C(4)          5.840e-03
    HCO3-           4.704e-03   4.303e-03    -2.328    -2.366    -0.039     (0)  
    CO2             9.958e-04   9.974e-04    -3.002    -3.001     0.001     (0)  
    CaHCO3+         9.932e-05   9.111e-05    -4.003    -4.040    -0.037     (0)  
    HCO2[18O]-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
-   HC[18O]O2-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    HCO[18O]O-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
+   HC[18O]O2-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    CaCO3           5.461e-06   5.470e-06    -5.263    -5.262     0.001     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CO3-2           2.801e-06   1.962e-06    -5.553    -5.707    -0.155     (0)  
@@ -44607,9 +44568,9 @@ C(4)          5.840e-03
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-   HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HCO[18O]2-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HC[18O]2O-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
+   HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    CO2[18O]-2      1.677e-08   1.175e-08    -7.776    -7.930    -0.155     (0)  
 Ca            2.451e-03
    Ca+2            2.345e-03   1.659e-03    -2.630    -2.780    -0.150     (0)  
@@ -44617,81 +44578,81 @@ Ca            2.451e-03
    CaCO3           5.461e-06   5.470e-06    -5.263    -5.262     0.001     (0)  
    CaH[13C]O3+     1.108e-06   1.017e-06    -5.955    -5.993    -0.037     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    Ca[13C]O3       6.084e-08   6.094e-08    -7.216    -7.215     0.001     (0)  
    CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-H(0)          0.000e+00
-   H2              0.000e+00   0.000e+00   -40.004   -40.004     0.001     (0)  
-O(0)          8.460e-13
-   O2              4.213e-13   4.220e-13   -12.375   -12.375     0.001     (0)  
-   O[18O]          1.681e-15   1.684e-15   -14.774   -14.774     0.001     (0)  
+H(0)          4.241e-40
+   H2              2.121e-40   2.124e-40   -39.674   -39.673     0.001     (0)  
+O(0)          1.845e-13
+   O2              9.188e-14   9.203e-14   -13.037   -13.036     0.001     (0)  
+   O[18O]          3.666e-16   3.672e-16   -15.436   -15.435     0.001     (0)  
 [13C](-4)     0.000e+00
-   [13C]H4         0.000e+00   0.000e+00  -127.980  -127.979     0.001     (0)  
+   [13C]H4         0.000e+00   0.000e+00  -126.657  -126.657     0.001     (0)  
 [13C](4)      6.507e-05
    H[13C]O3-       5.248e-05   4.802e-05    -4.280    -4.319    -0.039     (0)  
    [13C]O2         1.102e-05   1.103e-05    -4.958    -4.957     0.001     (0)  
    CaH[13C]O3+     1.108e-06   1.017e-06    -5.955    -5.993    -0.037     (0)  
    H[13C]O2[18O]-   1.047e-07   9.580e-08    -6.980    -7.019    -0.039     (0)  
-   H[13C][18O]O2-   1.047e-07   9.580e-08    -6.980    -7.019    -0.039     (0)  
    H[13C]O[18O]O-   1.047e-07   9.580e-08    -6.980    -7.019    -0.039     (0)  
+   H[13C][18O]O2-   1.047e-07   9.580e-08    -6.980    -7.019    -0.039     (0)  
    Ca[13C]O3       6.084e-08   6.094e-08    -7.216    -7.215     0.001     (0)  
    [13C]O[18O]     4.581e-08   4.588e-08    -7.339    -7.338     0.001     (0)  
    [13C]O3-2       3.121e-08   2.187e-08    -7.506    -7.660    -0.155     (0)  
+   CaH[13C]O2[18O]+   2.211e-09   2.028e-09    -8.655    -8.693    -0.037     (0)  
    CaH[13C]O[18O]O+   2.211e-09   2.028e-09    -8.655    -8.693    -0.037     (0)  
    CaH[13C][18O]O2+   2.211e-09   2.028e-09    -8.655    -8.693    -0.037     (0)  
-   CaH[13C]O2[18O]+   2.211e-09   2.028e-09    -8.655    -8.693    -0.037     (0)  
    Ca[13C]O2[18O]   3.642e-10   3.648e-10    -9.439    -9.438     0.001     (0)  
-   H[13C][18O]O[18O]-   2.089e-10   1.911e-10    -9.680    -9.719    -0.039     (0)  
-   H[13C][18O]2O-   2.089e-10   1.911e-10    -9.680    -9.719    -0.039     (0)  
    H[13C]O[18O]2-   2.089e-10   1.911e-10    -9.680    -9.719    -0.039     (0)  
+   H[13C][18O]2O-   2.089e-10   1.911e-10    -9.680    -9.719    -0.039     (0)  
+   H[13C][18O]O[18O]-   2.089e-10   1.911e-10    -9.680    -9.719    -0.039     (0)  
    [13C]O2[18O]-2   1.868e-10   1.309e-10    -9.729    -9.883    -0.155     (0)  
 [14C](-4)     0.000e+00
-   [14C]H4         0.000e+00   0.000e+00  -138.970  -138.969     0.001     (0)  
+   [14C]H4         0.000e+00   0.000e+00  -137.647  -137.646     0.001     (0)  
 [14C](4)      6.708e-16
    H[14C]O3-       5.418e-16   4.957e-16   -15.266   -15.305    -0.039     (0)  
    [14C]O2         1.127e-16   1.129e-16   -15.948   -15.947     0.001     (0)  
    CaH[14C]O3+     1.144e-17   1.050e-17   -16.941   -16.979    -0.037     (0)  
-   H[14C][18O]O2-   1.081e-18   9.891e-19   -17.966   -18.005    -0.039     (0)  
-   H[14C]O[18O]O-   1.081e-18   9.891e-19   -17.966   -18.005    -0.039     (0)  
    H[14C]O2[18O]-   1.081e-18   9.891e-19   -17.966   -18.005    -0.039     (0)  
+   H[14C]O[18O]O-   1.081e-18   9.891e-19   -17.966   -18.005    -0.039     (0)  
+   H[14C][18O]O2-   1.081e-18   9.891e-19   -17.966   -18.005    -0.039     (0)  
    Ca[14C]O3       6.273e-19   6.283e-19   -18.203   -18.202     0.001     (0)  
    [14C]O[18O]     4.688e-19   4.696e-19   -18.329   -18.328     0.001     (0)  
    [14C]O3-2       3.218e-19   2.254e-19   -18.492   -18.647    -0.155     (0)  
    CaH[14C]O2[18O]+   2.283e-20   2.094e-20   -19.642   -19.679    -0.037     (0)  
-   CaH[14C][18O]O2+   2.283e-20   2.094e-20   -19.642   -19.679    -0.037     (0)  
    CaH[14C]O[18O]O+   2.283e-20   2.094e-20   -19.642   -19.679    -0.037     (0)  
+   CaH[14C][18O]O2+   2.283e-20   2.094e-20   -19.642   -19.679    -0.037     (0)  
    Ca[14C]O2[18O]   3.755e-21   3.761e-21   -20.425   -20.425     0.001     (0)  
-   H[14C][18O]O[18O]-   2.157e-21   1.973e-21   -20.666   -20.705    -0.039     (0)  
    H[14C]O[18O]2-   2.157e-21   1.973e-21   -20.666   -20.705    -0.039     (0)  
    H[14C][18O]2O-   2.157e-21   1.973e-21   -20.666   -20.705    -0.039     (0)  
+   H[14C][18O]O[18O]-   2.157e-21   1.973e-21   -20.666   -20.705    -0.039     (0)  
    [14C]O2[18O]-2   1.926e-21   1.349e-21   -20.715   -20.870    -0.155     (0)  
 [18O](-2)     1.109e-01
    H2[18O]         1.108e-01   1.991e-03    -0.955    -2.701    -1.746     (0)  
    HCO2[18O]-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
-   HC[18O]O2-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    HCO[18O]O-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
+   HC[18O]O2-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-[18O](0)      1.685e-15
-   O[18O]          1.681e-15   1.684e-15   -14.774   -14.774     0.001     (0)  
-   [18O]2          1.677e-18   1.680e-18   -17.775   -17.775     0.001     (0)  
+[18O](0)      3.674e-16
+   O[18O]          3.666e-16   3.672e-16   -15.436   -15.435     0.001     (0)  
+   [18O]2          3.657e-19   3.663e-19   -18.437   -18.436     0.001     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
   [13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
-  [13C]H4(g)     -125.12   -127.98   -2.86  [13C]H4
+  [13C]H4(g)     -123.80   -126.66   -2.86  [13C]H4
   [13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
   [13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
   [14C][18O]2(g)  -19.84    -21.35   -1.50  [14C][18O]2
-  [14C]H4(g)     -136.11   -138.97   -2.86  [14C]H4
+  [14C]H4(g)     -134.79   -137.65   -2.86  [14C]H4
   [14C]O2(g)      -14.48    -15.95   -1.47  [14C]O2
   [14C]O[18O](g)  -16.86    -18.65   -1.79  [14C]O[18O]
-  [18O]2(g)       -15.48    -17.77   -2.29  [18O]2
+  [18O]2(g)       -16.15    -18.44   -2.29  [18O]2
   C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
   Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
   Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
@@ -44705,14 +44666,14 @@ O(0)          8.460e-13
   CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
   CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
   Calcite          -0.01     -8.49   -8.48  CaCO3
-  CH4(g)         -123.16   -126.02   -2.86  CH4
+  CH4(g)         -121.84   -124.70   -2.86  CH4
   CO2(g)           -1.53     -3.00   -1.47  CO2
   CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-  H2(g)           -36.85    -40.00   -3.15  H2
+  H2(g)           -36.52    -39.67   -3.15  H2
   H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
   H2O(g)           -1.51     -0.00    1.51  H2O
-  O2(g)            -9.48    -12.37   -2.89  O2
-  O[18O](g)       -12.18    -15.07   -2.89  O[18O]
+  O2(g)           -10.14    -13.04   -2.89  O2
+  O[18O](g)       -12.84    -15.74   -2.89  O[18O]
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -44802,12 +44763,12 @@ Calcite                                     3.01e-02
 
 Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
 Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
-Alpha 18O O2(aq)/H2O(l)                           1   -2.2545e-09             0
+Alpha 18O O2(aq)/H2O(l)                           1   -2.2732e-09             0
 Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1   -4.5519e-12             0
+Alpha 18O HCO3-/H2O(l)                            1   -2.4425e-12             0
 Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
 Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1    -1.611e-09             0
+Alpha 18O CO3-2/H2O(l)                            1   -1.6476e-09             0
 Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
 Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
 Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
@@ -44827,14 +44788,14 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.989      Charge balance
-                                       pe  =  11.438      Adjusted to redox equilibrium
+                                       pe  =  11.267      Adjusted to redox equilibrium
                         Activity of water  =   0.998
                  Ionic strength (mol/kgw)  =   7.138e-03
                        Mass of water (kg)  =   9.971e-01
                  Total alkalinity (eq/kg)  =   4.902e-03
                        Total CO2 (mol/kg)  =   5.840e-03
-                         Temperature (�C)  =  25.00
-                  Electrical balance (eq)  =   3.531e-13
+                         Temperature (°C)  =  25.00
+                  Electrical balance (eq)  =   1.821e-13
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
                                Iterations  =   2
                                   Total H  = 1.110126e+02
@@ -44843,30 +44804,30 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm�/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
    H3O+            1.111e-07   1.027e-07    -6.954    -6.989    -0.034      0.00
    OH-             1.063e-07   9.713e-08    -6.973    -7.013    -0.039     (0)  
    H2O             5.556e+01   9.980e-01     1.745    -0.001     0.000     18.07
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -126.020  -126.019     0.001     (0)  
+   CH4             0.000e+00   0.000e+00  -124.646  -124.645     0.001     (0)  
 C(4)          5.840e-03
    HCO3-           4.704e-03   4.303e-03    -2.328    -2.366    -0.039     (0)  
    CO2             9.958e-04   9.974e-04    -3.002    -3.001     0.001     (0)  
    CaHCO3+         9.932e-05   9.111e-05    -4.003    -4.040    -0.037     (0)  
-   HC[18O]O2-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    HCO2[18O]-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
+   HCO[18O]O-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
+   HC[18O]O2-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    CaCO3           5.461e-06   5.470e-06    -5.263    -5.262     0.001     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CO3-2           2.801e-06   1.962e-06    -5.553    -5.707    -0.155     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-   HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HCO[18O]2-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HC[18O]2O-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
+   HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    CO2[18O]-2      1.677e-08   1.175e-08    -7.776    -7.930    -0.155     (0)  
 Ca            2.451e-03
    Ca+2            2.345e-03   1.659e-03    -2.630    -2.780    -0.150     (0)  
@@ -44874,50 +44835,50 @@ Ca            2.451e-03
    CaCO3           5.461e-06   5.470e-06    -5.263    -5.262     0.001     (0)  
    CaH[13C]O3+     1.108e-06   1.017e-06    -5.955    -5.993    -0.037     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    Ca[13C]O3       6.084e-08   6.095e-08    -7.216    -7.215     0.001     (0)  
    CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-H(0)          0.000e+00
-   H2              0.000e+00   0.000e+00   -40.003   -40.002     0.001     (0)  
-O(0)          8.418e-13
-   O2              4.192e-13   4.199e-13   -12.378   -12.377     0.001     (0)  
-   O[18O]          1.673e-15   1.676e-15   -14.777   -14.776     0.001     (0)  
+H(0)          4.378e-40
+   H2              2.189e-40   2.192e-40   -39.660   -39.659     0.001     (0)  
+O(0)          1.731e-13
+   O2              8.623e-14   8.637e-14   -13.064   -13.064     0.001     (0)  
+   O[18O]          3.441e-16   3.447e-16   -15.463   -15.463     0.001     (0)  
 [13C](-4)     0.000e+00
-   [13C]H4         0.000e+00   0.000e+00  -127.976  -127.975     0.001     (0)  
+   [13C]H4         0.000e+00   0.000e+00  -126.602  -126.601     0.001     (0)  
 [13C](4)      6.507e-05
    H[13C]O3-       5.248e-05   4.802e-05    -4.280    -4.319    -0.039     (0)  
    [13C]O2         1.102e-05   1.103e-05    -4.958    -4.957     0.001     (0)  
    CaH[13C]O3+     1.108e-06   1.017e-06    -5.955    -5.993    -0.037     (0)  
-   H[13C][18O]O2-   1.047e-07   9.580e-08    -6.980    -7.019    -0.039     (0)  
-   H[13C]O[18O]O-   1.047e-07   9.580e-08    -6.980    -7.019    -0.039     (0)  
    H[13C]O2[18O]-   1.047e-07   9.580e-08    -6.980    -7.019    -0.039     (0)  
+   H[13C]O[18O]O-   1.047e-07   9.580e-08    -6.980    -7.019    -0.039     (0)  
+   H[13C][18O]O2-   1.047e-07   9.580e-08    -6.980    -7.019    -0.039     (0)  
    Ca[13C]O3       6.084e-08   6.095e-08    -7.216    -7.215     0.001     (0)  
    [13C]O[18O]     4.581e-08   4.588e-08    -7.339    -7.338     0.001     (0)  
    [13C]O3-2       3.121e-08   2.187e-08    -7.506    -7.660    -0.155     (0)  
-   CaH[13C][18O]O2+   2.211e-09   2.028e-09    -8.655    -8.693    -0.037     (0)  
    CaH[13C]O2[18O]+   2.211e-09   2.028e-09    -8.655    -8.693    -0.037     (0)  
    CaH[13C]O[18O]O+   2.211e-09   2.028e-09    -8.655    -8.693    -0.037     (0)  
+   CaH[13C][18O]O2+   2.211e-09   2.028e-09    -8.655    -8.693    -0.037     (0)  
    Ca[13C]O2[18O]   3.642e-10   3.648e-10    -9.439    -9.438     0.001     (0)  
-   H[13C][18O]O[18O]-   2.089e-10   1.911e-10    -9.680    -9.719    -0.039     (0)  
-   H[13C][18O]2O-   2.089e-10   1.911e-10    -9.680    -9.719    -0.039     (0)  
    H[13C]O[18O]2-   2.089e-10   1.911e-10    -9.680    -9.719    -0.039     (0)  
+   H[13C][18O]2O-   2.089e-10   1.911e-10    -9.680    -9.719    -0.039     (0)  
+   H[13C][18O]O[18O]-   2.089e-10   1.911e-10    -9.680    -9.719    -0.039     (0)  
    [13C]O2[18O]-2   1.868e-10   1.309e-10    -9.729    -9.883    -0.155     (0)  
 [14C](-4)     0.000e+00
-   [14C]H4         0.000e+00   0.000e+00  -138.972  -138.971     0.001     (0)  
+   [14C]H4         0.000e+00   0.000e+00  -137.598  -137.597     0.001     (0)  
 [14C](4)      6.614e-16
    H[14C]O3-       5.343e-16   4.888e-16   -15.272   -15.311    -0.039     (0)  
    [14C]O2         1.112e-16   1.114e-16   -15.954   -15.953     0.001     (0)  
    CaH[14C]O3+     1.128e-17   1.035e-17   -16.948   -16.985    -0.037     (0)  
-   H[14C][18O]O2-   1.066e-18   9.753e-19   -17.972   -18.011    -0.039     (0)  
-   H[14C]O[18O]O-   1.066e-18   9.753e-19   -17.972   -18.011    -0.039     (0)  
    H[14C]O2[18O]-   1.066e-18   9.753e-19   -17.972   -18.011    -0.039     (0)  
+   H[14C]O[18O]O-   1.066e-18   9.753e-19   -17.972   -18.011    -0.039     (0)  
+   H[14C][18O]O2-   1.066e-18   9.753e-19   -17.972   -18.011    -0.039     (0)  
    Ca[14C]O3       6.185e-19   6.195e-19   -18.209   -18.208     0.001     (0)  
    [14C]O[18O]     4.623e-19   4.631e-19   -18.335   -18.334     0.001     (0)  
    [14C]O3-2       3.173e-19   2.223e-19   -18.499   -18.653    -0.155     (0)  
    CaH[14C]O2[18O]+   2.251e-20   2.065e-20   -19.648   -19.685    -0.037     (0)  
-   CaH[14C][18O]O2+   2.251e-20   2.065e-20   -19.648   -19.685    -0.037     (0)  
    CaH[14C]O[18O]O+   2.251e-20   2.065e-20   -19.648   -19.685    -0.037     (0)  
+   CaH[14C][18O]O2+   2.251e-20   2.065e-20   -19.648   -19.685    -0.037     (0)  
    Ca[14C]O2[18O]   3.702e-21   3.708e-21   -20.432   -20.431     0.001     (0)  
    H[14C]O[18O]2-   2.127e-21   1.946e-21   -20.672   -20.711    -0.039     (0)  
    H[14C][18O]2O-   2.127e-21   1.946e-21   -20.672   -20.711    -0.039     (0)  
@@ -44926,29 +44887,29 @@ O(0)          8.418e-13
 [18O](-2)     1.109e-01
    H2[18O]         1.108e-01   1.991e-03    -0.955    -2.701    -1.746     (0)  
    HCO2[18O]-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
-   HC[18O]O2-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    HCO[18O]O-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
+   HC[18O]O2-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-[18O](0)      1.676e-15
-   O[18O]          1.673e-15   1.676e-15   -14.777   -14.776     0.001     (0)  
-   [18O]2          1.669e-18   1.672e-18   -17.778   -17.777     0.001     (0)  
+   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+[18O](0)      3.448e-16
+   O[18O]          3.441e-16   3.447e-16   -15.463   -15.463     0.001     (0)  
+   [18O]2          3.433e-19   3.438e-19   -18.464   -18.464     0.001     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
   [13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
-  [13C]H4(g)     -125.12   -127.98   -2.86  [13C]H4
+  [13C]H4(g)     -123.74   -126.60   -2.86  [13C]H4
   [13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
   [13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
   [14C][18O]2(g)  -19.85    -21.35   -1.50  [14C][18O]2
-  [14C]H4(g)     -136.11   -138.97   -2.86  [14C]H4
+  [14C]H4(g)     -134.74   -137.60   -2.86  [14C]H4
   [14C]O2(g)      -14.48    -15.95   -1.47  [14C]O2
   [14C]O[18O](g)  -16.87    -18.65   -1.79  [14C]O[18O]
-  [18O]2(g)       -15.49    -17.78   -2.29  [18O]2
+  [18O]2(g)       -16.17    -18.46   -2.29  [18O]2
   C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
   Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
   Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
@@ -44962,14 +44923,14 @@ O(0)          8.418e-13
   CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
   CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
   Calcite          -0.01     -8.49   -8.48  CaCO3
-  CH4(g)         -123.16   -126.02   -2.86  CH4
+  CH4(g)         -121.79   -124.65   -2.86  CH4
   CO2(g)           -1.53     -3.00   -1.47  CO2
   CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-  H2(g)           -36.85    -40.00   -3.15  H2
+  H2(g)           -36.51    -39.66   -3.15  H2
   H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
   H2O(g)           -1.51     -0.00    1.51  H2O
-  O2(g)            -9.48    -12.38   -2.89  O2
-  O[18O](g)       -12.18    -15.08   -2.89  O[18O]
+  O2(g)           -10.17    -13.06   -2.89  O2
+  O[18O](g)       -12.87    -15.76   -2.89  O[18O]
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -45059,12 +45020,12 @@ Calcite                                     3.06e-02
 
 Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
 Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
-Alpha 18O O2(aq)/H2O(l)                           1   -2.2612e-09             0
+Alpha 18O O2(aq)/H2O(l)                           1   -2.2807e-09             0
 Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1   -2.7756e-12             0
+Alpha 18O HCO3-/H2O(l)                            1   -1.9984e-12             0
 Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
 Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1   -1.5368e-09             0
+Alpha 18O CO3-2/H2O(l)                            1   -1.7109e-09             0
 Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
 Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
 Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
@@ -45084,14 +45045,14 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.989      Charge balance
-                                       pe  =  11.441      Adjusted to redox equilibrium
+                                       pe  =  11.277      Adjusted to redox equilibrium
                         Activity of water  =   0.998
                  Ionic strength (mol/kgw)  =   7.138e-03
                        Mass of water (kg)  =   9.971e-01
                  Total alkalinity (eq/kg)  =   4.902e-03
                        Total CO2 (mol/kg)  =   5.840e-03
-                         Temperature (�C)  =  25.00
-                  Electrical balance (eq)  =   3.531e-13
+                         Temperature (°C)  =  25.00
+                  Electrical balance (eq)  =   1.821e-13
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
                                Iterations  =   2
                                   Total H  = 1.110126e+02
@@ -45100,19 +45061,19 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm�/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
    H3O+            1.111e-07   1.027e-07    -6.954    -6.989    -0.034      0.00
    OH-             1.063e-07   9.713e-08    -6.973    -7.013    -0.039     (0)  
    H2O             5.556e+01   9.980e-01     1.745    -0.001     0.000     18.07
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -126.037  -126.037     0.001     (0)  
+   CH4             0.000e+00   0.000e+00  -124.728  -124.728     0.001     (0)  
 C(4)          5.840e-03
    HCO3-           4.704e-03   4.303e-03    -2.328    -2.366    -0.039     (0)  
    CO2             9.958e-04   9.974e-04    -3.002    -3.001     0.001     (0)  
    CaHCO3+         9.932e-05   9.111e-05    -4.003    -4.040    -0.037     (0)  
-   HCO[18O]O-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    HCO2[18O]-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
+   HCO[18O]O-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    HC[18O]O2-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    CaCO3           5.461e-06   5.470e-06    -5.263    -5.262     0.001     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
@@ -45121,9 +45082,9 @@ C(4)          5.840e-03
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-   HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HCO[18O]2-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HC[18O]2O-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
+   HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    CO2[18O]-2      1.677e-08   1.175e-08    -7.776    -7.930    -0.155     (0)  
 Ca            2.451e-03
    Ca+2            2.345e-03   1.659e-03    -2.630    -2.780    -0.150     (0)  
@@ -45131,23 +45092,23 @@ Ca            2.451e-03
    CaCO3           5.461e-06   5.470e-06    -5.263    -5.262     0.001     (0)  
    CaH[13C]O3+     1.108e-06   1.017e-06    -5.955    -5.993    -0.037     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    Ca[13C]O3       6.085e-08   6.095e-08    -7.216    -7.215     0.001     (0)  
    CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-H(0)          0.000e+00
-   H2              0.000e+00   0.000e+00   -40.008   -40.007     0.001     (0)  
-O(0)          8.591e-13
-   O2              4.278e-13   4.286e-13   -12.369   -12.368     0.001     (0)  
-   O[18O]          1.707e-15   1.710e-15   -14.768   -14.767     0.001     (0)  
+H(0)          4.175e-40
+   H2              2.087e-40   2.091e-40   -39.680   -39.680     0.001     (0)  
+O(0)          1.904e-13
+   O2              9.481e-14   9.497e-14   -13.023   -13.022     0.001     (0)  
+   O[18O]          3.783e-16   3.790e-16   -15.422   -15.421     0.001     (0)  
 [13C](-4)     0.000e+00
-   [13C]H4         0.000e+00   0.000e+00  -127.993  -127.993     0.001     (0)  
+   [13C]H4         0.000e+00   0.000e+00  -126.685  -126.684     0.001     (0)  
 [13C](4)      6.507e-05
    H[13C]O3-       5.249e-05   4.802e-05    -4.280    -4.319    -0.039     (0)  
    [13C]O2         1.102e-05   1.103e-05    -4.958    -4.957     0.001     (0)  
    CaH[13C]O3+     1.108e-06   1.017e-06    -5.955    -5.993    -0.037     (0)  
-   H[13C]O[18O]O-   1.047e-07   9.581e-08    -6.980    -7.019    -0.039     (0)  
    H[13C]O2[18O]-   1.047e-07   9.581e-08    -6.980    -7.019    -0.039     (0)  
+   H[13C]O[18O]O-   1.047e-07   9.581e-08    -6.980    -7.019    -0.039     (0)  
    H[13C][18O]O2-   1.047e-07   9.581e-08    -6.980    -7.019    -0.039     (0)  
    Ca[13C]O3       6.085e-08   6.095e-08    -7.216    -7.215     0.001     (0)  
    [13C]O[18O]     4.581e-08   4.588e-08    -7.339    -7.338     0.001     (0)  
@@ -45156,56 +45117,56 @@ O(0)          8.591e-13
    CaH[13C]O[18O]O+   2.211e-09   2.029e-09    -8.655    -8.693    -0.037     (0)  
    CaH[13C][18O]O2+   2.211e-09   2.029e-09    -8.655    -8.693    -0.037     (0)  
    Ca[13C]O2[18O]   3.642e-10   3.648e-10    -9.439    -9.438     0.001     (0)  
-   H[13C][18O]O[18O]-   2.089e-10   1.912e-10    -9.680    -9.719    -0.039     (0)  
-   H[13C][18O]2O-   2.089e-10   1.912e-10    -9.680    -9.719    -0.039     (0)  
    H[13C]O[18O]2-   2.089e-10   1.912e-10    -9.680    -9.719    -0.039     (0)  
+   H[13C][18O]2O-   2.089e-10   1.912e-10    -9.680    -9.719    -0.039     (0)  
+   H[13C][18O]O[18O]-   2.089e-10   1.912e-10    -9.680    -9.719    -0.039     (0)  
    [13C]O2[18O]-2   1.868e-10   1.309e-10    -9.729    -9.883    -0.155     (0)  
 [14C](-4)     0.000e+00
-   [14C]H4         0.000e+00   0.000e+00  -138.995  -138.995     0.001     (0)  
+   [14C]H4         0.000e+00   0.000e+00  -137.687  -137.686     0.001     (0)  
 [14C](4)      6.524e-16
    H[14C]O3-       5.270e-16   4.821e-16   -15.278   -15.317    -0.039     (0)  
    [14C]O2         1.097e-16   1.098e-16   -15.960   -15.959     0.001     (0)  
    CaH[14C]O3+     1.113e-17   1.021e-17   -16.954   -16.991    -0.037     (0)  
-   H[14C][18O]O2-   1.051e-18   9.619e-19   -17.978   -18.017    -0.039     (0)  
-   H[14C]O[18O]O-   1.051e-18   9.619e-19   -17.978   -18.017    -0.039     (0)  
    H[14C]O2[18O]-   1.051e-18   9.619e-19   -17.978   -18.017    -0.039     (0)  
+   H[14C]O[18O]O-   1.051e-18   9.619e-19   -17.978   -18.017    -0.039     (0)  
+   H[14C][18O]O2-   1.051e-18   9.619e-19   -17.978   -18.017    -0.039     (0)  
    Ca[14C]O3       6.100e-19   6.110e-19   -18.215   -18.214     0.001     (0)  
    [14C]O[18O]     4.560e-19   4.567e-19   -18.341   -18.340     0.001     (0)  
    [14C]O3-2       3.129e-19   2.192e-19   -18.505   -18.659    -0.155     (0)  
    CaH[14C]O2[18O]+   2.220e-20   2.037e-20   -19.654   -19.691    -0.037     (0)  
-   CaH[14C][18O]O2+   2.220e-20   2.037e-20   -19.654   -19.691    -0.037     (0)  
    CaH[14C]O[18O]O+   2.220e-20   2.037e-20   -19.654   -19.691    -0.037     (0)  
+   CaH[14C][18O]O2+   2.220e-20   2.037e-20   -19.654   -19.691    -0.037     (0)  
    Ca[14C]O2[18O]   3.651e-21   3.657e-21   -20.438   -20.437     0.001     (0)  
+   H[14C]O[18O]2-   2.098e-21   1.919e-21   -20.678   -20.717    -0.039     (0)  
    H[14C][18O]2O-   2.098e-21   1.919e-21   -20.678   -20.717    -0.039     (0)  
    H[14C][18O]O[18O]-   2.098e-21   1.919e-21   -20.678   -20.717    -0.039     (0)  
-   H[14C]O[18O]2-   2.098e-21   1.919e-21   -20.678   -20.717    -0.039     (0)  
    [14C]O2[18O]-2   1.873e-21   1.312e-21   -20.727   -20.882    -0.155     (0)  
 [18O](-2)     1.109e-01
    H2[18O]         1.108e-01   1.991e-03    -0.955    -2.701    -1.746     (0)  
    HCO2[18O]-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
-   HC[18O]O2-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    HCO[18O]O-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
+   HC[18O]O2-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-[18O](0)      1.711e-15
-   O[18O]          1.707e-15   1.710e-15   -14.768   -14.767     0.001     (0)  
-   [18O]2          1.703e-18   1.706e-18   -17.769   -17.768     0.001     (0)  
+[18O](0)      3.791e-16
+   O[18O]          3.783e-16   3.790e-16   -15.422   -15.421     0.001     (0)  
+   [18O]2          3.774e-19   3.780e-19   -18.423   -18.422     0.001     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
   [13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
-  [13C]H4(g)     -125.13   -127.99   -2.86  [13C]H4
+  [13C]H4(g)     -123.82   -126.68   -2.86  [13C]H4
   [13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
   [13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
   [14C][18O]2(g)  -19.86    -21.36   -1.50  [14C][18O]2
-  [14C]H4(g)     -136.13   -138.99   -2.86  [14C]H4
+  [14C]H4(g)     -134.83   -137.69   -2.86  [14C]H4
   [14C]O2(g)      -14.49    -15.96   -1.47  [14C]O2
   [14C]O[18O](g)  -16.87    -18.66   -1.79  [14C]O[18O]
-  [18O]2(g)       -15.48    -17.77   -2.29  [18O]2
+  [18O]2(g)       -16.13    -18.42   -2.29  [18O]2
   C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
   Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
   Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
@@ -45219,14 +45180,14 @@ O(0)          8.591e-13
   CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
   CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
   Calcite          -0.01     -8.49   -8.48  CaCO3
-  CH4(g)         -123.18   -126.04   -2.86  CH4
+  CH4(g)         -121.87   -124.73   -2.86  CH4
   CO2(g)           -1.53     -3.00   -1.47  CO2
   CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-  H2(g)           -36.86    -40.01   -3.15  H2
+  H2(g)           -36.53    -39.68   -3.15  H2
   H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
   H2O(g)           -1.51     -0.00    1.51  H2O
-  O2(g)            -9.48    -12.37   -2.89  O2
-  O[18O](g)       -12.18    -15.07   -2.89  O[18O]
+  O2(g)           -10.13    -13.02   -2.89  O2
+  O[18O](g)       -12.83    -15.72   -2.89  O[18O]
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -45316,12 +45277,12 @@ Calcite                                     3.11e-02
 
 Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
 Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
-Alpha 18O O2(aq)/H2O(l)                           1   -2.2603e-09             0
+Alpha 18O O2(aq)/H2O(l)                           1   -2.2471e-09             0
 Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1   -6.3283e-12             0
+Alpha 18O HCO3-/H2O(l)                            1    -4.774e-12             0
 Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
 Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1   -1.6364e-09             0
+Alpha 18O CO3-2/H2O(l)                            1    -1.675e-09             0
 Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
 Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
 Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
@@ -45341,14 +45302,14 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.989      Charge balance
-                                       pe  =  11.437      Adjusted to redox equilibrium
+                                       pe  =  11.264      Adjusted to redox equilibrium
                         Activity of water  =   0.998
                  Ionic strength (mol/kgw)  =   7.138e-03
                        Mass of water (kg)  =   9.971e-01
                  Total alkalinity (eq/kg)  =   4.902e-03
                        Total CO2 (mol/kg)  =   5.840e-03
-                         Temperature (�C)  =  25.00
-                  Electrical balance (eq)  =   3.531e-13
+                         Temperature (°C)  =  25.00
+                  Electrical balance (eq)  =   1.821e-13
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
                                Iterations  =   2
                                   Total H  = 1.110126e+02
@@ -45357,30 +45318,30 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm�/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
    H3O+            1.111e-07   1.027e-07    -6.954    -6.989    -0.034      0.00
    OH-             1.063e-07   9.713e-08    -6.973    -7.013    -0.039     (0)  
    H2O             5.556e+01   9.980e-01     1.745    -0.001     0.000     18.07
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -126.008  -126.007     0.001     (0)  
+   CH4             0.000e+00   0.000e+00  -124.625  -124.624     0.001     (0)  
 C(4)          5.840e-03
    HCO3-           4.704e-03   4.303e-03    -2.328    -2.366    -0.039     (0)  
    CO2             9.958e-04   9.974e-04    -3.002    -3.001     0.001     (0)  
    CaHCO3+         9.932e-05   9.111e-05    -4.003    -4.040    -0.037     (0)  
    HCO2[18O]-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
-   HC[18O]O2-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    HCO[18O]O-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
+   HC[18O]O2-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    CaCO3           5.461e-06   5.470e-06    -5.263    -5.262     0.001     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CO3-2           2.801e-06   1.962e-06    -5.553    -5.707    -0.155     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-   HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HCO[18O]2-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HC[18O]2O-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
+   HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    CO2[18O]-2      1.677e-08   1.175e-08    -7.776    -7.930    -0.155     (0)  
 Ca            2.451e-03
    Ca+2            2.345e-03   1.659e-03    -2.630    -2.780    -0.150     (0)  
@@ -45388,81 +45349,81 @@ Ca            2.451e-03
    CaCO3           5.461e-06   5.470e-06    -5.263    -5.262     0.001     (0)  
    CaH[13C]O3+     1.108e-06   1.017e-06    -5.955    -5.993    -0.037     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    Ca[13C]O3       6.085e-08   6.095e-08    -7.216    -7.215     0.001     (0)  
    CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-H(0)          0.000e+00
-   H2              0.000e+00   1.001e-40   -40.000   -39.999     0.001     (0)  
-O(0)          8.304e-13
-   O2              4.135e-13   4.142e-13   -12.383   -12.383     0.001     (0)  
-   O[18O]          1.650e-15   1.653e-15   -14.782   -14.782     0.001     (0)  
+H(0)          4.432e-40
+   H2              2.216e-40   2.220e-40   -39.654   -39.654     0.001     (0)  
+O(0)          1.689e-13
+   O2              8.412e-14   8.426e-14   -13.075   -13.074     0.001     (0)  
+   O[18O]          3.357e-16   3.362e-16   -15.474   -15.473     0.001     (0)  
 [13C](-4)     0.000e+00
-   [13C]H4         0.000e+00   0.000e+00  -127.964  -127.963     0.001     (0)  
+   [13C]H4         0.000e+00   0.000e+00  -126.581  -126.580     0.001     (0)  
 [13C](4)      6.507e-05
    H[13C]O3-       5.249e-05   4.802e-05    -4.280    -4.319    -0.039     (0)  
    [13C]O2         1.102e-05   1.103e-05    -4.958    -4.957     0.001     (0)  
    CaH[13C]O3+     1.108e-06   1.017e-06    -5.955    -5.993    -0.037     (0)  
    H[13C]O2[18O]-   1.047e-07   9.581e-08    -6.980    -7.019    -0.039     (0)  
-   H[13C][18O]O2-   1.047e-07   9.581e-08    -6.980    -7.019    -0.039     (0)  
    H[13C]O[18O]O-   1.047e-07   9.581e-08    -6.980    -7.019    -0.039     (0)  
+   H[13C][18O]O2-   1.047e-07   9.581e-08    -6.980    -7.019    -0.039     (0)  
    Ca[13C]O3       6.085e-08   6.095e-08    -7.216    -7.215     0.001     (0)  
    [13C]O[18O]     4.581e-08   4.589e-08    -7.339    -7.338     0.001     (0)  
    [13C]O3-2       3.121e-08   2.187e-08    -7.506    -7.660    -0.155     (0)  
+   CaH[13C]O2[18O]+   2.211e-09   2.029e-09    -8.655    -8.693    -0.037     (0)  
    CaH[13C]O[18O]O+   2.211e-09   2.029e-09    -8.655    -8.693    -0.037     (0)  
    CaH[13C][18O]O2+   2.211e-09   2.029e-09    -8.655    -8.693    -0.037     (0)  
-   CaH[13C]O2[18O]+   2.211e-09   2.029e-09    -8.655    -8.693    -0.037     (0)  
    Ca[13C]O2[18O]   3.642e-10   3.648e-10    -9.439    -9.438     0.001     (0)  
-   H[13C][18O]O[18O]-   2.089e-10   1.912e-10    -9.680    -9.719    -0.039     (0)  
-   H[13C][18O]2O-   2.089e-10   1.912e-10    -9.680    -9.719    -0.039     (0)  
    H[13C]O[18O]2-   2.089e-10   1.912e-10    -9.680    -9.719    -0.039     (0)  
+   H[13C][18O]2O-   2.089e-10   1.912e-10    -9.680    -9.719    -0.039     (0)  
+   H[13C][18O]O[18O]-   2.089e-10   1.912e-10    -9.680    -9.719    -0.039     (0)  
    [13C]O2[18O]-2   1.868e-10   1.309e-10    -9.729    -9.883    -0.155     (0)  
 [14C](-4)     0.000e+00
-   [14C]H4         0.000e+00   0.000e+00  -138.972  -138.971     0.001     (0)  
+   [14C]H4         0.000e+00   0.000e+00  -137.589  -137.588     0.001     (0)  
 [14C](4)      6.435e-16
    H[14C]O3-       5.198e-16   4.756e-16   -15.284   -15.323    -0.039     (0)  
    [14C]O2         1.082e-16   1.083e-16   -15.966   -15.965     0.001     (0)  
    CaH[14C]O3+     1.098e-17   1.007e-17   -16.960   -16.997    -0.037     (0)  
-   H[14C][18O]O2-   1.037e-18   9.489e-19   -17.984   -18.023    -0.039     (0)  
-   H[14C]O[18O]O-   1.037e-18   9.489e-19   -17.984   -18.023    -0.039     (0)  
    H[14C]O2[18O]-   1.037e-18   9.489e-19   -17.984   -18.023    -0.039     (0)  
+   H[14C]O[18O]O-   1.037e-18   9.489e-19   -17.984   -18.023    -0.039     (0)  
+   H[14C][18O]O2-   1.037e-18   9.489e-19   -17.984   -18.023    -0.039     (0)  
    Ca[14C]O3       6.018e-19   6.028e-19   -18.221   -18.220     0.001     (0)  
    [14C]O[18O]     4.498e-19   4.505e-19   -18.347   -18.346     0.001     (0)  
    [14C]O3-2       3.087e-19   2.163e-19   -18.510   -18.665    -0.155     (0)  
    CaH[14C]O2[18O]+   2.190e-20   2.009e-20   -19.660   -19.697    -0.037     (0)  
-   CaH[14C][18O]O2+   2.190e-20   2.009e-20   -19.660   -19.697    -0.037     (0)  
    CaH[14C]O[18O]O+   2.190e-20   2.009e-20   -19.660   -19.697    -0.037     (0)  
+   CaH[14C][18O]O2+   2.190e-20   2.009e-20   -19.660   -19.697    -0.037     (0)  
    Ca[14C]O2[18O]   3.602e-21   3.608e-21   -20.443   -20.443     0.001     (0)  
-   H[14C][18O]O[18O]-   2.069e-21   1.893e-21   -20.684   -20.723    -0.039     (0)  
    H[14C]O[18O]2-   2.069e-21   1.893e-21   -20.684   -20.723    -0.039     (0)  
    H[14C][18O]2O-   2.069e-21   1.893e-21   -20.684   -20.723    -0.039     (0)  
+   H[14C][18O]O[18O]-   2.069e-21   1.893e-21   -20.684   -20.723    -0.039     (0)  
    [14C]O2[18O]-2   1.848e-21   1.294e-21   -20.733   -20.888    -0.155     (0)  
 [18O](-2)     1.109e-01
    H2[18O]         1.108e-01   1.991e-03    -0.955    -2.701    -1.746     (0)  
    HCO2[18O]-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
-   HC[18O]O2-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    HCO[18O]O-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
+   HC[18O]O2-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-[18O](0)      1.653e-15
-   O[18O]          1.650e-15   1.653e-15   -14.782   -14.782     0.001     (0)  
-   [18O]2          1.646e-18   1.649e-18   -17.784   -17.783     0.001     (0)  
+   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+[18O](0)      3.363e-16
+   O[18O]          3.357e-16   3.362e-16   -15.474   -15.473     0.001     (0)  
+   [18O]2          3.349e-19   3.354e-19   -18.475   -18.474     0.001     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
   [13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
-  [13C]H4(g)     -125.10   -127.96   -2.86  [13C]H4
+  [13C]H4(g)     -123.72   -126.58   -2.86  [13C]H4
   [13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
   [13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
   [14C][18O]2(g)  -19.86    -21.37   -1.50  [14C][18O]2
-  [14C]H4(g)     -136.11   -138.97   -2.86  [14C]H4
+  [14C]H4(g)     -134.73   -137.59   -2.86  [14C]H4
   [14C]O2(g)      -14.50    -15.97   -1.47  [14C]O2
   [14C]O[18O](g)  -16.88    -18.67   -1.79  [14C]O[18O]
-  [18O]2(g)       -15.49    -17.78   -2.29  [18O]2
+  [18O]2(g)       -16.18    -18.47   -2.29  [18O]2
   C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
   Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
   Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
@@ -45476,14 +45437,14 @@ O(0)          8.304e-13
   CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
   CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
   Calcite          -0.01     -8.49   -8.48  CaCO3
-  CH4(g)         -123.15   -126.01   -2.86  CH4
+  CH4(g)         -121.76   -124.62   -2.86  CH4
   CO2(g)           -1.53     -3.00   -1.47  CO2
   CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-  H2(g)           -36.85    -40.00   -3.15  H2
+  H2(g)           -36.50    -39.65   -3.15  H2
   H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
   H2O(g)           -1.51     -0.00    1.51  H2O
-  O2(g)            -9.49    -12.38   -2.89  O2
-  O[18O](g)       -12.19    -15.08   -2.89  O[18O]
+  O2(g)           -10.18    -13.07   -2.89  O2
+  O[18O](g)       -12.88    -15.77   -2.89  O[18O]
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -45573,12 +45534,12 @@ Calcite                                     3.16e-02
 
 Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
 Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
-Alpha 18O O2(aq)/H2O(l)                           1   -2.2499e-09             0
+Alpha 18O O2(aq)/H2O(l)                           1   -2.2705e-09             0
 Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1   -7.9936e-12             0
+Alpha 18O HCO3-/H2O(l)                            1   -4.1078e-12             0
 Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
 Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1   -1.6837e-09             0
+Alpha 18O CO3-2/H2O(l)                            1   -1.5177e-09             0
 Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
 Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
 Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
@@ -45598,14 +45559,14 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.989      Charge balance
-                                       pe  =  11.439      Adjusted to redox equilibrium
+                                       pe  =  11.273      Adjusted to redox equilibrium
                         Activity of water  =   0.998
                  Ionic strength (mol/kgw)  =   7.138e-03
                        Mass of water (kg)  =   9.971e-01
                  Total alkalinity (eq/kg)  =   4.902e-03
                        Total CO2 (mol/kg)  =   5.840e-03
-                         Temperature (�C)  =  25.00
-                  Electrical balance (eq)  =   3.531e-13
+                         Temperature (°C)  =  25.00
+                  Electrical balance (eq)  =   1.821e-13
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
                                Iterations  =   2
                                   Total H  = 1.110126e+02
@@ -45614,20 +45575,20 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm�/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
    H3O+            1.111e-07   1.027e-07    -6.954    -6.989    -0.034      0.00
    OH-             1.063e-07   9.713e-08    -6.973    -7.013    -0.039     (0)  
    H2O             5.556e+01   9.980e-01     1.745    -0.001     0.000     18.07
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -126.023  -126.022     0.001     (0)  
+   CH4             0.000e+00   0.000e+00  -124.697  -124.696     0.001     (0)  
 C(4)          5.840e-03
    HCO3-           4.704e-03   4.303e-03    -2.328    -2.366    -0.039     (0)  
    CO2             9.958e-04   9.974e-04    -3.002    -3.001     0.001     (0)  
    CaHCO3+         9.932e-05   9.111e-05    -4.003    -4.040    -0.037     (0)  
-   HC[18O]O2-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    HCO2[18O]-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
+   HCO[18O]O-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
+   HC[18O]O2-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    CaCO3           5.461e-06   5.470e-06    -5.263    -5.262     0.001     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CO3-2           2.801e-06   1.962e-06    -5.553    -5.707    -0.155     (0)  
@@ -45635,9 +45596,9 @@ C(4)          5.840e-03
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-   HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HCO[18O]2-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HC[18O]2O-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
+   HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    CO2[18O]-2      1.677e-08   1.175e-08    -7.776    -7.930    -0.155     (0)  
 Ca            2.451e-03
    Ca+2            2.345e-03   1.659e-03    -2.630    -2.780    -0.150     (0)  
@@ -45645,50 +45606,50 @@ Ca            2.451e-03
    CaCO3           5.461e-06   5.470e-06    -5.263    -5.262     0.001     (0)  
    CaH[13C]O3+     1.108e-06   1.017e-06    -5.955    -5.993    -0.037     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    Ca[13C]O3       6.085e-08   6.095e-08    -7.216    -7.215     0.001     (0)  
    CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-H(0)          0.000e+00
-   H2              0.000e+00   0.000e+00   -40.004   -40.003     0.001     (0)  
-O(0)          8.451e-13
-   O2              4.208e-13   4.215e-13   -12.376   -12.375     0.001     (0)  
-   O[18O]          1.679e-15   1.682e-15   -14.775   -14.774     0.001     (0)  
+H(0)          4.251e-40
+   H2              2.125e-40   2.129e-40   -39.673   -39.672     0.001     (0)  
+O(0)          1.836e-13
+   O2              9.145e-14   9.160e-14   -13.039   -13.038     0.001     (0)  
+   O[18O]          3.649e-16   3.655e-16   -15.438   -15.437     0.001     (0)  
 [13C](-4)     0.000e+00
-   [13C]H4         0.000e+00   0.000e+00  -127.979  -127.978     0.001     (0)  
+   [13C]H4         0.000e+00   0.000e+00  -126.653  -126.653     0.001     (0)  
 [13C](4)      6.507e-05
    H[13C]O3-       5.249e-05   4.802e-05    -4.280    -4.319    -0.039     (0)  
    [13C]O2         1.102e-05   1.103e-05    -4.958    -4.957     0.001     (0)  
    CaH[13C]O3+     1.108e-06   1.017e-06    -5.955    -5.993    -0.037     (0)  
-   H[13C][18O]O2-   1.047e-07   9.581e-08    -6.980    -7.019    -0.039     (0)  
-   H[13C]O[18O]O-   1.047e-07   9.581e-08    -6.980    -7.019    -0.039     (0)  
    H[13C]O2[18O]-   1.047e-07   9.581e-08    -6.980    -7.019    -0.039     (0)  
+   H[13C]O[18O]O-   1.047e-07   9.581e-08    -6.980    -7.019    -0.039     (0)  
+   H[13C][18O]O2-   1.047e-07   9.581e-08    -6.980    -7.019    -0.039     (0)  
    Ca[13C]O3       6.085e-08   6.095e-08    -7.216    -7.215     0.001     (0)  
    [13C]O[18O]     4.581e-08   4.589e-08    -7.339    -7.338     0.001     (0)  
    [13C]O3-2       3.121e-08   2.187e-08    -7.506    -7.660    -0.155     (0)  
-   CaH[13C][18O]O2+   2.211e-09   2.029e-09    -8.655    -8.693    -0.037     (0)  
    CaH[13C]O2[18O]+   2.211e-09   2.029e-09    -8.655    -8.693    -0.037     (0)  
    CaH[13C]O[18O]O+   2.211e-09   2.029e-09    -8.655    -8.693    -0.037     (0)  
+   CaH[13C][18O]O2+   2.211e-09   2.029e-09    -8.655    -8.693    -0.037     (0)  
    Ca[13C]O2[18O]   3.642e-10   3.648e-10    -9.439    -9.438     0.001     (0)  
-   H[13C][18O]O[18O]-   2.089e-10   1.912e-10    -9.680    -9.719    -0.039     (0)  
-   H[13C][18O]2O-   2.089e-10   1.912e-10    -9.680    -9.719    -0.039     (0)  
    H[13C]O[18O]2-   2.089e-10   1.912e-10    -9.680    -9.719    -0.039     (0)  
+   H[13C][18O]2O-   2.089e-10   1.912e-10    -9.680    -9.719    -0.039     (0)  
+   H[13C][18O]O[18O]-   2.089e-10   1.912e-10    -9.680    -9.719    -0.039     (0)  
    [13C]O2[18O]-2   1.868e-10   1.309e-10    -9.729    -9.883    -0.155     (0)  
 [14C](-4)     0.000e+00
-   [14C]H4         0.000e+00   0.000e+00  -138.993  -138.992     0.001     (0)  
+   [14C]H4         0.000e+00   0.000e+00  -137.667  -137.666     0.001     (0)  
 [14C](4)      6.349e-16
    H[14C]O3-       5.129e-16   4.692e-16   -15.290   -15.329    -0.039     (0)  
    [14C]O2         1.067e-16   1.069e-16   -15.972   -15.971     0.001     (0)  
    CaH[14C]O3+     1.083e-17   9.935e-18   -16.965   -17.003    -0.037     (0)  
-   H[14C][18O]O2-   1.023e-18   9.362e-19   -17.990   -18.029    -0.039     (0)  
-   H[14C]O[18O]O-   1.023e-18   9.362e-19   -17.990   -18.029    -0.039     (0)  
    H[14C]O2[18O]-   1.023e-18   9.362e-19   -17.990   -18.029    -0.039     (0)  
+   H[14C]O[18O]O-   1.023e-18   9.362e-19   -17.990   -18.029    -0.039     (0)  
+   H[14C][18O]O2-   1.023e-18   9.362e-19   -17.990   -18.029    -0.039     (0)  
    Ca[14C]O3       5.937e-19   5.947e-19   -18.226   -18.226     0.001     (0)  
    [14C]O[18O]     4.438e-19   4.445e-19   -18.353   -18.352     0.001     (0)  
    [14C]O3-2       3.046e-19   2.134e-19   -18.516   -18.671    -0.155     (0)  
    CaH[14C]O2[18O]+   2.161e-20   1.982e-20   -19.665   -19.703    -0.037     (0)  
-   CaH[14C][18O]O2+   2.161e-20   1.982e-20   -19.665   -19.703    -0.037     (0)  
    CaH[14C]O[18O]O+   2.161e-20   1.982e-20   -19.665   -19.703    -0.037     (0)  
+   CaH[14C][18O]O2+   2.161e-20   1.982e-20   -19.665   -19.703    -0.037     (0)  
    Ca[14C]O2[18O]   3.554e-21   3.560e-21   -20.449   -20.449     0.001     (0)  
    H[14C]O[18O]2-   2.042e-21   1.868e-21   -20.690   -20.729    -0.039     (0)  
    H[14C][18O]2O-   2.042e-21   1.868e-21   -20.690   -20.729    -0.039     (0)  
@@ -45697,29 +45658,29 @@ O(0)          8.451e-13
 [18O](-2)     1.109e-01
    H2[18O]         1.108e-01   1.991e-03    -0.955    -2.701    -1.746     (0)  
    HCO2[18O]-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
-   HC[18O]O2-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    HCO[18O]O-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
+   HC[18O]O2-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-[18O](0)      1.683e-15
-   O[18O]          1.679e-15   1.682e-15   -14.775   -14.774     0.001     (0)  
-   [18O]2          1.675e-18   1.678e-18   -17.776   -17.775     0.001     (0)  
+[18O](0)      3.657e-16
+   O[18O]          3.649e-16   3.655e-16   -15.438   -15.437     0.001     (0)  
+   [18O]2          3.640e-19   3.646e-19   -18.439   -18.438     0.001     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
   [13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
-  [13C]H4(g)     -125.12   -127.98   -2.86  [13C]H4
+  [13C]H4(g)     -123.79   -126.65   -2.86  [13C]H4
   [13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
   [13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
   [14C][18O]2(g)  -19.87    -21.37   -1.50  [14C][18O]2
-  [14C]H4(g)     -136.13   -138.99   -2.86  [14C]H4
+  [14C]H4(g)     -134.81   -137.67   -2.86  [14C]H4
   [14C]O2(g)      -14.50    -15.97   -1.47  [14C]O2
   [14C]O[18O](g)  -16.88    -18.67   -1.79  [14C]O[18O]
-  [18O]2(g)       -15.48    -17.78   -2.29  [18O]2
+  [18O]2(g)       -16.15    -18.44   -2.29  [18O]2
   C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
   Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
   Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
@@ -45733,14 +45694,14 @@ O(0)          8.451e-13
   CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
   CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
   Calcite          -0.01     -8.49   -8.48  CaCO3
-  CH4(g)         -123.16   -126.02   -2.86  CH4
+  CH4(g)         -121.84   -124.70   -2.86  CH4
   CO2(g)           -1.53     -3.00   -1.47  CO2
   CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-  H2(g)           -36.85    -40.00   -3.15  H2
+  H2(g)           -36.52    -39.67   -3.15  H2
   H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
   H2O(g)           -1.51     -0.00    1.51  H2O
-  O2(g)            -9.48    -12.38   -2.89  O2
-  O[18O](g)       -12.18    -15.08   -2.89  O[18O]
+  O2(g)           -10.15    -13.04   -2.89  O2
+  O[18O](g)       -12.85    -15.74   -2.89  O[18O]
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -45830,12 +45791,12 @@ Calcite                                     3.21e-02
 
 Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
 Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
-Alpha 18O O2(aq)/H2O(l)                           1    -2.265e-09             0
+Alpha 18O O2(aq)/H2O(l)                           1   -2.2532e-09             0
 Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1   -2.4425e-12             0
+Alpha 18O HCO3-/H2O(l)                            1   -2.5535e-12             0
 Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
 Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1     -1.65e-09             0
+Alpha 18O CO3-2/H2O(l)                            1   -1.6904e-09             0
 Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
 Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
 Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
@@ -45855,14 +45816,14 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.989      Charge balance
-                                       pe  =  11.440      Adjusted to redox equilibrium
+                                       pe  =  11.280      Adjusted to redox equilibrium
                         Activity of water  =   0.998
                  Ionic strength (mol/kgw)  =   7.138e-03
                        Mass of water (kg)  =   9.971e-01
                  Total alkalinity (eq/kg)  =   4.902e-03
                        Total CO2 (mol/kg)  =   5.840e-03
-                         Temperature (�C)  =  25.00
-                  Electrical balance (eq)  =   3.531e-13
+                         Temperature (°C)  =  25.00
+                  Electrical balance (eq)  =   1.821e-13
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
                                Iterations  =   2
                                   Total H  = 1.110126e+02
@@ -45871,30 +45832,30 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm�/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
    H3O+            1.111e-07   1.027e-07    -6.954    -6.989    -0.034      0.00
    OH-             1.063e-07   9.713e-08    -6.973    -7.013    -0.039     (0)  
    H2O             5.556e+01   9.980e-01     1.745    -0.001     0.000     18.07
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -126.035  -126.035     0.001     (0)  
+   CH4             0.000e+00   0.000e+00  -124.754  -124.753     0.001     (0)  
 C(4)          5.840e-03
    HCO3-           4.704e-03   4.303e-03    -2.328    -2.366    -0.039     (0)  
    CO2             9.958e-04   9.974e-04    -3.002    -3.001     0.001     (0)  
    CaHCO3+         9.932e-05   9.111e-05    -4.003    -4.040    -0.037     (0)  
-   HCO[18O]O-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    HCO2[18O]-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
+   HCO[18O]O-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    HC[18O]O2-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    CaCO3           5.461e-06   5.470e-06    -5.263    -5.262     0.001     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CO3-2           2.801e-06   1.962e-06    -5.553    -5.707    -0.155     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-   HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HCO[18O]2-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HC[18O]2O-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
+   HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    CO2[18O]-2      1.677e-08   1.175e-08    -7.776    -7.930    -0.155     (0)  
 Ca            2.451e-03
    Ca+2            2.345e-03   1.659e-03    -2.630    -2.780    -0.150     (0)  
@@ -45902,23 +45863,23 @@ Ca            2.451e-03
    CaCO3           5.461e-06   5.470e-06    -5.263    -5.262     0.001     (0)  
    CaH[13C]O3+     1.108e-06   1.017e-06    -5.955    -5.993    -0.037     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    Ca[13C]O3       6.085e-08   6.095e-08    -7.216    -7.215     0.001     (0)  
    CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-H(0)          0.000e+00
-   H2              0.000e+00   0.000e+00   -40.007   -40.006     0.001     (0)  
-O(0)          8.573e-13
-   O2              4.270e-13   4.277e-13   -12.370   -12.369     0.001     (0)  
-   O[18O]          1.704e-15   1.707e-15   -14.769   -14.768     0.001     (0)  
+H(0)          4.115e-40
+   H2              2.057e-40   2.061e-40   -39.687   -39.686     0.001     (0)  
+O(0)          1.960e-13
+   O2              9.761e-14   9.777e-14   -13.010   -13.010     0.001     (0)  
+   O[18O]          3.895e-16   3.902e-16   -15.409   -15.409     0.001     (0)  
 [13C](-4)     0.000e+00
-   [13C]H4         0.000e+00   0.000e+00  -127.992  -127.991     0.001     (0)  
+   [13C]H4         0.000e+00   0.000e+00  -126.710  -126.709     0.001     (0)  
 [13C](4)      6.508e-05
    H[13C]O3-       5.249e-05   4.802e-05    -4.280    -4.319    -0.039     (0)  
    [13C]O2         1.102e-05   1.104e-05    -4.958    -4.957     0.001     (0)  
    CaH[13C]O3+     1.108e-06   1.017e-06    -5.955    -5.993    -0.037     (0)  
-   H[13C]O[18O]O-   1.047e-07   9.581e-08    -6.980    -7.019    -0.039     (0)  
    H[13C]O2[18O]-   1.047e-07   9.581e-08    -6.980    -7.019    -0.039     (0)  
+   H[13C]O[18O]O-   1.047e-07   9.581e-08    -6.980    -7.019    -0.039     (0)  
    H[13C][18O]O2-   1.047e-07   9.581e-08    -6.980    -7.019    -0.039     (0)  
    Ca[13C]O3       6.085e-08   6.095e-08    -7.216    -7.215     0.001     (0)  
    [13C]O[18O]     4.581e-08   4.589e-08    -7.339    -7.338     0.001     (0)  
@@ -45927,56 +45888,56 @@ O(0)          8.573e-13
    CaH[13C]O[18O]O+   2.212e-09   2.029e-09    -8.655    -8.693    -0.037     (0)  
    CaH[13C][18O]O2+   2.212e-09   2.029e-09    -8.655    -8.693    -0.037     (0)  
    Ca[13C]O2[18O]   3.642e-10   3.648e-10    -9.439    -9.438     0.001     (0)  
-   H[13C][18O]O[18O]-   2.090e-10   1.912e-10    -9.680    -9.719    -0.039     (0)  
-   H[13C][18O]2O-   2.090e-10   1.912e-10    -9.680    -9.719    -0.039     (0)  
    H[13C]O[18O]2-   2.090e-10   1.912e-10    -9.680    -9.719    -0.039     (0)  
+   H[13C][18O]2O-   2.090e-10   1.912e-10    -9.680    -9.719    -0.039     (0)  
+   H[13C][18O]O[18O]-   2.090e-10   1.912e-10    -9.680    -9.719    -0.039     (0)  
    [13C]O2[18O]-2   1.868e-10   1.309e-10    -9.729    -9.883    -0.155     (0)  
 [14C](-4)     0.000e+00
-   [14C]H4         0.000e+00   0.000e+00  -139.011  -139.010     0.001     (0)  
+   [14C]H4         0.000e+00   0.000e+00  -137.729  -137.729     0.001     (0)  
 [14C](4)      6.265e-16
    H[14C]O3-       5.061e-16   4.630e-16   -15.296   -15.334    -0.039     (0)  
    [14C]O2         1.053e-16   1.055e-16   -15.978   -15.977     0.001     (0)  
    CaH[14C]O3+     1.069e-17   9.804e-18   -16.971   -17.009    -0.037     (0)  
-   H[14C][18O]O2-   1.010e-18   9.238e-19   -17.996   -18.034    -0.039     (0)  
-   H[14C]O[18O]O-   1.010e-18   9.238e-19   -17.996   -18.034    -0.039     (0)  
    H[14C]O2[18O]-   1.010e-18   9.238e-19   -17.996   -18.034    -0.039     (0)  
+   H[14C]O[18O]O-   1.010e-18   9.238e-19   -17.996   -18.034    -0.039     (0)  
+   H[14C][18O]O2-   1.010e-18   9.238e-19   -17.996   -18.034    -0.039     (0)  
    Ca[14C]O3       5.859e-19   5.869e-19   -18.232   -18.231     0.001     (0)  
    [14C]O[18O]     4.379e-19   4.386e-19   -18.359   -18.358     0.001     (0)  
    [14C]O3-2       3.006e-19   2.106e-19   -18.522   -18.677    -0.155     (0)  
    CaH[14C]O2[18O]+   2.132e-20   1.956e-20   -19.671   -19.709    -0.037     (0)  
-   CaH[14C][18O]O2+   2.132e-20   1.956e-20   -19.671   -19.709    -0.037     (0)  
    CaH[14C]O[18O]O+   2.132e-20   1.956e-20   -19.671   -19.709    -0.037     (0)  
+   CaH[14C][18O]O2+   2.132e-20   1.956e-20   -19.671   -19.709    -0.037     (0)  
    Ca[14C]O2[18O]   3.507e-21   3.513e-21   -20.455   -20.454     0.001     (0)  
+   H[14C]O[18O]2-   2.015e-21   1.843e-21   -20.696   -20.734    -0.039     (0)  
    H[14C][18O]2O-   2.015e-21   1.843e-21   -20.696   -20.734    -0.039     (0)  
    H[14C][18O]O[18O]-   2.015e-21   1.843e-21   -20.696   -20.734    -0.039     (0)  
-   H[14C]O[18O]2-   2.015e-21   1.843e-21   -20.696   -20.734    -0.039     (0)  
    [14C]O2[18O]-2   1.799e-21   1.260e-21   -20.745   -20.900    -0.155     (0)  
 [18O](-2)     1.109e-01
    H2[18O]         1.108e-01   1.991e-03    -0.955    -2.701    -1.746     (0)  
    HCO2[18O]-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
-   HC[18O]O2-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    HCO[18O]O-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
+   HC[18O]O2-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-[18O](0)      1.707e-15
-   O[18O]          1.704e-15   1.707e-15   -14.769   -14.768     0.001     (0)  
-   [18O]2          1.700e-18   1.702e-18   -17.770   -17.769     0.001     (0)  
+   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+[18O](0)      3.903e-16
+   O[18O]          3.895e-16   3.902e-16   -15.409   -15.409     0.001     (0)  
+   [18O]2          3.886e-19   3.892e-19   -18.411   -18.410     0.001     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
   [13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
-  [13C]H4(g)     -125.13   -127.99   -2.86  [13C]H4
+  [13C]H4(g)     -123.85   -126.71   -2.86  [13C]H4
   [13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
   [13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
   [14C][18O]2(g)  -19.87    -21.38   -1.50  [14C][18O]2
-  [14C]H4(g)     -136.15   -139.01   -2.86  [14C]H4
+  [14C]H4(g)     -134.87   -137.73   -2.86  [14C]H4
   [14C]O2(g)      -14.51    -15.98   -1.47  [14C]O2
   [14C]O[18O](g)  -16.89    -18.68   -1.79  [14C]O[18O]
-  [18O]2(g)       -15.48    -17.77   -2.29  [18O]2
+  [18O]2(g)       -16.12    -18.41   -2.29  [18O]2
   C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
   Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
   Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
@@ -45990,14 +45951,14 @@ O(0)          8.573e-13
   CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
   CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
   Calcite          -0.01     -8.49   -8.48  CaCO3
-  CH4(g)         -123.17   -126.03   -2.86  CH4
+  CH4(g)         -121.89   -124.75   -2.86  CH4
   CO2(g)           -1.53     -3.00   -1.47  CO2
   CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-  H2(g)           -36.86    -40.01   -3.15  H2
+  H2(g)           -36.54    -39.69   -3.15  H2
   H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
   H2O(g)           -1.51     -0.00    1.51  H2O
-  O2(g)            -9.48    -12.37   -2.89  O2
-  O[18O](g)       -12.18    -15.07   -2.89  O[18O]
+  O2(g)           -10.12    -13.01   -2.89  O2
+  O[18O](g)       -12.82    -15.71   -2.89  O[18O]
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -46087,12 +46048,12 @@ Calcite                                     3.26e-02
 
 Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
 Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
-Alpha 18O O2(aq)/H2O(l)                           1    -2.273e-09             0
+Alpha 18O O2(aq)/H2O(l)                           1    -2.261e-09             0
 Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1   -6.5503e-12             0
+Alpha 18O HCO3-/H2O(l)                            1   -6.9944e-12             0
 Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
 Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1    -1.585e-09             0
+Alpha 18O CO3-2/H2O(l)                            1   -1.5572e-09             0
 Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
 Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
 Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
@@ -46112,14 +46073,14 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.989      Charge balance
-                                       pe  =  11.441      Adjusted to redox equilibrium
+                                       pe  =  11.288      Adjusted to redox equilibrium
                         Activity of water  =   0.998
                  Ionic strength (mol/kgw)  =   7.138e-03
                        Mass of water (kg)  =   9.971e-01
                  Total alkalinity (eq/kg)  =   4.902e-03
                        Total CO2 (mol/kg)  =   5.840e-03
-                         Temperature (�C)  =  25.00
-                  Electrical balance (eq)  =   3.531e-13
+                         Temperature (°C)  =  25.00
+                  Electrical balance (eq)  =   1.821e-13
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
                                Iterations  =   2
                                   Total H  = 1.110126e+02
@@ -46128,20 +46089,20 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm�/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
    H3O+            1.111e-07   1.027e-07    -6.954    -6.989    -0.034      0.00
    OH-             1.063e-07   9.713e-08    -6.973    -7.013    -0.039     (0)  
    H2O             5.556e+01   9.980e-01     1.745    -0.001     0.000     18.07
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -126.043  -126.042     0.001     (0)  
+   CH4             0.000e+00   0.000e+00  -124.815  -124.814     0.001     (0)  
 C(4)          5.840e-03
    HCO3-           4.704e-03   4.303e-03    -2.328    -2.366    -0.039     (0)  
    CO2             9.958e-04   9.974e-04    -3.002    -3.001     0.001     (0)  
    CaHCO3+         9.932e-05   9.111e-05    -4.003    -4.040    -0.037     (0)  
    HCO2[18O]-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
-   HC[18O]O2-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    HCO[18O]O-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
+   HC[18O]O2-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    CaCO3           5.461e-06   5.470e-06    -5.263    -5.262     0.001     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CO3-2           2.801e-06   1.962e-06    -5.553    -5.707    -0.155     (0)  
@@ -46149,9 +46110,9 @@ C(4)          5.840e-03
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-   HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HCO[18O]2-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HC[18O]2O-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
+   HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    CO2[18O]-2      1.677e-08   1.175e-08    -7.776    -7.930    -0.155     (0)  
 Ca            2.451e-03
    Ca+2            2.345e-03   1.659e-03    -2.630    -2.780    -0.150     (0)  
@@ -46159,81 +46120,81 @@ Ca            2.451e-03
    CaCO3           5.461e-06   5.470e-06    -5.263    -5.262     0.001     (0)  
    CaH[13C]O3+     1.108e-06   1.017e-06    -5.955    -5.993    -0.037     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    Ca[13C]O3       6.085e-08   6.095e-08    -7.216    -7.215     0.001     (0)  
    CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-H(0)          0.000e+00
-   H2              0.000e+00   0.000e+00   -40.009   -40.008     0.001     (0)  
-O(0)          8.645e-13
-   O2              4.305e-13   4.312e-13   -12.366   -12.365     0.001     (0)  
-   O[18O]          1.718e-15   1.721e-15   -14.765   -14.764     0.001     (0)  
+H(0)          3.972e-40
+   H2              1.986e-40   1.989e-40   -39.702   -39.701     0.001     (0)  
+O(0)          2.103e-13
+   O2              1.048e-13   1.049e-13   -12.980   -12.979     0.001     (0)  
+   O[18O]          4.180e-16   4.187e-16   -15.379   -15.378     0.001     (0)  
 [13C](-4)     0.000e+00
-   [13C]H4         0.000e+00   0.000e+00  -127.999  -127.998     0.001     (0)  
+   [13C]H4         0.000e+00   0.000e+00  -126.771  -126.770     0.001     (0)  
 [13C](4)      6.508e-05
    H[13C]O3-       5.249e-05   4.802e-05    -4.280    -4.319    -0.039     (0)  
    [13C]O2         1.102e-05   1.104e-05    -4.958    -4.957     0.001     (0)  
    CaH[13C]O3+     1.108e-06   1.017e-06    -5.955    -5.993    -0.037     (0)  
    H[13C]O2[18O]-   1.047e-07   9.582e-08    -6.980    -7.019    -0.039     (0)  
-   H[13C][18O]O2-   1.047e-07   9.582e-08    -6.980    -7.019    -0.039     (0)  
    H[13C]O[18O]O-   1.047e-07   9.582e-08    -6.980    -7.019    -0.039     (0)  
+   H[13C][18O]O2-   1.047e-07   9.582e-08    -6.980    -7.019    -0.039     (0)  
    Ca[13C]O3       6.085e-08   6.095e-08    -7.216    -7.215     0.001     (0)  
    [13C]O[18O]     4.581e-08   4.589e-08    -7.339    -7.338     0.001     (0)  
    [13C]O3-2       3.122e-08   2.187e-08    -7.506    -7.660    -0.155     (0)  
+   CaH[13C]O2[18O]+   2.212e-09   2.029e-09    -8.655    -8.693    -0.037     (0)  
    CaH[13C]O[18O]O+   2.212e-09   2.029e-09    -8.655    -8.693    -0.037     (0)  
    CaH[13C][18O]O2+   2.212e-09   2.029e-09    -8.655    -8.693    -0.037     (0)  
-   CaH[13C]O2[18O]+   2.212e-09   2.029e-09    -8.655    -8.693    -0.037     (0)  
    Ca[13C]O2[18O]   3.642e-10   3.648e-10    -9.439    -9.438     0.001     (0)  
-   H[13C][18O]O[18O]-   2.090e-10   1.912e-10    -9.680    -9.719    -0.039     (0)  
-   H[13C][18O]2O-   2.090e-10   1.912e-10    -9.680    -9.719    -0.039     (0)  
    H[13C]O[18O]2-   2.090e-10   1.912e-10    -9.680    -9.719    -0.039     (0)  
+   H[13C][18O]2O-   2.090e-10   1.912e-10    -9.680    -9.719    -0.039     (0)  
+   H[13C][18O]O[18O]-   2.090e-10   1.912e-10    -9.680    -9.719    -0.039     (0)  
    [13C]O2[18O]-2   1.868e-10   1.309e-10    -9.729    -9.883    -0.155     (0)  
 [14C](-4)     0.000e+00
-   [14C]H4         0.000e+00   0.000e+00  -139.024  -139.023     0.001     (0)  
+   [14C]H4         0.000e+00   0.000e+00  -137.796  -137.796     0.001     (0)  
 [14C](4)      6.184e-16
    H[14C]O3-       4.995e-16   4.570e-16   -15.301   -15.340    -0.039     (0)  
    [14C]O2         1.039e-16   1.041e-16   -15.983   -15.983     0.001     (0)  
    CaH[14C]O3+     1.055e-17   9.676e-18   -16.977   -17.014    -0.037     (0)  
-   H[14C][18O]O2-   9.966e-19   9.118e-19   -18.001   -18.040    -0.039     (0)  
-   H[14C]O[18O]O-   9.966e-19   9.118e-19   -18.001   -18.040    -0.039     (0)  
    H[14C]O2[18O]-   9.966e-19   9.118e-19   -18.001   -18.040    -0.039     (0)  
+   H[14C]O[18O]O-   9.966e-19   9.118e-19   -18.001   -18.040    -0.039     (0)  
+   H[14C][18O]O2-   9.966e-19   9.118e-19   -18.001   -18.040    -0.039     (0)  
    Ca[14C]O3       5.783e-19   5.792e-19   -18.238   -18.237     0.001     (0)  
    [14C]O[18O]     4.322e-19   4.329e-19   -18.364   -18.364     0.001     (0)  
    [14C]O3-2       2.966e-19   2.078e-19   -18.528   -18.682    -0.155     (0)  
    CaH[14C]O2[18O]+   2.105e-20   1.931e-20   -19.677   -19.714    -0.037     (0)  
-   CaH[14C][18O]O2+   2.105e-20   1.931e-20   -19.677   -19.714    -0.037     (0)  
    CaH[14C]O[18O]O+   2.105e-20   1.931e-20   -19.677   -19.714    -0.037     (0)  
+   CaH[14C][18O]O2+   2.105e-20   1.931e-20   -19.677   -19.714    -0.037     (0)  
    Ca[14C]O2[18O]   3.461e-21   3.467e-21   -20.461   -20.460     0.001     (0)  
-   H[14C][18O]O[18O]-   1.989e-21   1.819e-21   -20.701   -20.740    -0.039     (0)  
    H[14C]O[18O]2-   1.989e-21   1.819e-21   -20.701   -20.740    -0.039     (0)  
    H[14C][18O]2O-   1.989e-21   1.819e-21   -20.701   -20.740    -0.039     (0)  
+   H[14C][18O]O[18O]-   1.989e-21   1.819e-21   -20.701   -20.740    -0.039     (0)  
    [14C]O2[18O]-2   1.776e-21   1.244e-21   -20.751   -20.905    -0.155     (0)  
 [18O](-2)     1.109e-01
    H2[18O]         1.108e-01   1.991e-03    -0.955    -2.701    -1.746     (0)  
    HCO2[18O]-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
-   HC[18O]O2-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    HCO[18O]O-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
+   HC[18O]O2-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-[18O](0)      1.721e-15
-   O[18O]          1.718e-15   1.721e-15   -14.765   -14.764     0.001     (0)  
-   [18O]2          1.714e-18   1.717e-18   -17.766   -17.765     0.001     (0)  
+[18O](0)      4.188e-16
+   O[18O]          4.180e-16   4.187e-16   -15.379   -15.378     0.001     (0)  
+   [18O]2          4.170e-19   4.177e-19   -18.380   -18.379     0.001     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
   [13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
-  [13C]H4(g)     -125.14   -128.00   -2.86  [13C]H4
+  [13C]H4(g)     -123.91   -126.77   -2.86  [13C]H4
   [13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
   [13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
   [14C][18O]2(g)  -19.88    -21.38   -1.50  [14C][18O]2
-  [14C]H4(g)     -136.16   -139.02   -2.86  [14C]H4
+  [14C]H4(g)     -134.94   -137.80   -2.86  [14C]H4
   [14C]O2(g)      -14.51    -15.98   -1.47  [14C]O2
   [14C]O[18O](g)  -16.90    -18.68   -1.79  [14C]O[18O]
-  [18O]2(g)       -15.48    -17.77   -2.29  [18O]2
+  [18O]2(g)       -16.09    -18.38   -2.29  [18O]2
   C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
   Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
   Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
@@ -46247,14 +46208,14 @@ O(0)          8.645e-13
   CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
   CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
   Calcite          -0.01     -8.49   -8.48  CaCO3
-  CH4(g)         -123.18   -126.04   -2.86  CH4
+  CH4(g)         -121.95   -124.81   -2.86  CH4
   CO2(g)           -1.53     -3.00   -1.47  CO2
   CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-  H2(g)           -36.86    -40.01   -3.15  H2
+  H2(g)           -36.55    -39.70   -3.15  H2
   H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
   H2O(g)           -1.51     -0.00    1.51  H2O
-  O2(g)            -9.47    -12.37   -2.89  O2
-  O[18O](g)       -12.17    -15.07   -2.89  O[18O]
+  O2(g)           -10.09    -12.98   -2.89  O2
+  O[18O](g)       -12.79    -15.68   -2.89  O[18O]
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -46344,12 +46305,12 @@ Calcite                                     3.31e-02
 
 Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
 Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
-Alpha 18O O2(aq)/H2O(l)                           1   -2.2432e-09             0
+Alpha 18O O2(aq)/H2O(l)                           1    -2.263e-09             0
 Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1   -1.1102e-12             0
+Alpha 18O HCO3-/H2O(l)                            1   -4.1078e-12             0
 Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
 Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1   -1.7399e-09             0
+Alpha 18O CO3-2/H2O(l)                            1   -1.7794e-09             0
 Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
 Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
 Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
@@ -46369,14 +46330,14 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.989      Charge balance
-                                       pe  =  11.441      Adjusted to redox equilibrium
+                                       pe  =  11.288      Adjusted to redox equilibrium
                         Activity of water  =   0.998
                  Ionic strength (mol/kgw)  =   7.138e-03
                        Mass of water (kg)  =   9.971e-01
                  Total alkalinity (eq/kg)  =   4.902e-03
                        Total CO2 (mol/kg)  =   5.840e-03
-                         Temperature (�C)  =  25.00
-                  Electrical balance (eq)  =   3.530e-13
+                         Temperature (°C)  =  25.00
+                  Electrical balance (eq)  =   1.821e-13
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
                                Iterations  =   2
                                   Total H  = 1.110126e+02
@@ -46385,30 +46346,30 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm�/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
    H3O+            1.111e-07   1.027e-07    -6.954    -6.989    -0.034      0.00
    OH-             1.063e-07   9.713e-08    -6.973    -7.013    -0.039     (0)  
    H2O             5.556e+01   9.980e-01     1.745    -0.001     0.000     18.07
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -126.042  -126.041     0.001     (0)  
+   CH4             0.000e+00   0.000e+00  -124.812  -124.811     0.001     (0)  
 C(4)          5.840e-03
    HCO3-           4.704e-03   4.303e-03    -2.328    -2.366    -0.039     (0)  
    CO2             9.958e-04   9.974e-04    -3.002    -3.001     0.001     (0)  
    CaHCO3+         9.932e-05   9.111e-05    -4.003    -4.040    -0.037     (0)  
-   HC[18O]O2-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    HCO2[18O]-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
+   HCO[18O]O-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
+   HC[18O]O2-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    CaCO3           5.461e-06   5.470e-06    -5.263    -5.262     0.001     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CO3-2           2.801e-06   1.962e-06    -5.553    -5.707    -0.155     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-   HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HCO[18O]2-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HC[18O]2O-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
+   HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    CO2[18O]-2      1.677e-08   1.175e-08    -7.776    -7.930    -0.155     (0)  
 Ca            2.451e-03
    Ca+2            2.345e-03   1.659e-03    -2.630    -2.780    -0.150     (0)  
@@ -46416,50 +46377,50 @@ Ca            2.451e-03
    CaCO3           5.461e-06   5.470e-06    -5.263    -5.262     0.001     (0)  
    CaH[13C]O3+     1.108e-06   1.017e-06    -5.955    -5.993    -0.037     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    Ca[13C]O3       6.085e-08   6.095e-08    -7.216    -7.215     0.001     (0)  
    CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-H(0)          0.000e+00
-   H2              0.000e+00   0.000e+00   -40.009   -40.008     0.001     (0)  
-O(0)          8.638e-13
-   O2              4.302e-13   4.309e-13   -12.366   -12.366     0.001     (0)  
-   O[18O]          1.717e-15   1.719e-15   -14.765   -14.765     0.001     (0)  
+H(0)          3.979e-40
+   H2              1.989e-40   1.993e-40   -39.701   -39.701     0.001     (0)  
+O(0)          2.096e-13
+   O2              1.044e-13   1.046e-13   -12.981   -12.981     0.001     (0)  
+   O[18O]          4.166e-16   4.173e-16   -15.380   -15.380     0.001     (0)  
 [13C](-4)     0.000e+00
-   [13C]H4         0.000e+00   0.000e+00  -127.998  -127.997     0.001     (0)  
+   [13C]H4         0.000e+00   0.000e+00  -126.768  -126.768     0.001     (0)  
 [13C](4)      6.508e-05
    H[13C]O3-       5.249e-05   4.802e-05    -4.280    -4.319    -0.039     (0)  
    [13C]O2         1.102e-05   1.104e-05    -4.958    -4.957     0.001     (0)  
    CaH[13C]O3+     1.108e-06   1.017e-06    -5.955    -5.993    -0.037     (0)  
-   H[13C][18O]O2-   1.047e-07   9.582e-08    -6.980    -7.019    -0.039     (0)  
-   H[13C]O[18O]O-   1.047e-07   9.582e-08    -6.980    -7.019    -0.039     (0)  
    H[13C]O2[18O]-   1.047e-07   9.582e-08    -6.980    -7.019    -0.039     (0)  
+   H[13C]O[18O]O-   1.047e-07   9.582e-08    -6.980    -7.019    -0.039     (0)  
+   H[13C][18O]O2-   1.047e-07   9.582e-08    -6.980    -7.019    -0.039     (0)  
    Ca[13C]O3       6.085e-08   6.095e-08    -7.216    -7.215     0.001     (0)  
    [13C]O[18O]     4.582e-08   4.589e-08    -7.339    -7.338     0.001     (0)  
    [13C]O3-2       3.122e-08   2.187e-08    -7.506    -7.660    -0.155     (0)  
-   CaH[13C][18O]O2+   2.212e-09   2.029e-09    -8.655    -8.693    -0.037     (0)  
    CaH[13C]O2[18O]+   2.212e-09   2.029e-09    -8.655    -8.693    -0.037     (0)  
    CaH[13C]O[18O]O+   2.212e-09   2.029e-09    -8.655    -8.693    -0.037     (0)  
+   CaH[13C][18O]O2+   2.212e-09   2.029e-09    -8.655    -8.693    -0.037     (0)  
    Ca[13C]O2[18O]   3.642e-10   3.648e-10    -9.439    -9.438     0.001     (0)  
-   H[13C][18O]O[18O]-   2.090e-10   1.912e-10    -9.680    -9.719    -0.039     (0)  
-   H[13C][18O]2O-   2.090e-10   1.912e-10    -9.680    -9.719    -0.039     (0)  
    H[13C]O[18O]2-   2.090e-10   1.912e-10    -9.680    -9.719    -0.039     (0)  
+   H[13C][18O]2O-   2.090e-10   1.912e-10    -9.680    -9.719    -0.039     (0)  
+   H[13C][18O]O[18O]-   2.090e-10   1.912e-10    -9.680    -9.719    -0.039     (0)  
    [13C]O2[18O]-2   1.869e-10   1.309e-10    -9.728    -9.883    -0.155     (0)  
 [14C](-4)     0.000e+00
-   [14C]H4         0.000e+00   0.000e+00  -139.029  -139.028     0.001     (0)  
+   [14C]H4         0.000e+00   0.000e+00  -137.799  -137.798     0.001     (0)  
 [14C](4)      6.104e-16
    H[14C]O3-       4.931e-16   4.511e-16   -15.307   -15.346    -0.039     (0)  
    [14C]O2         1.026e-16   1.028e-16   -15.989   -15.988     0.001     (0)  
    CaH[14C]O3+     1.041e-17   9.552e-18   -16.982   -17.020    -0.037     (0)  
-   H[14C][18O]O2-   9.838e-19   9.001e-19   -18.007   -18.046    -0.039     (0)  
-   H[14C]O[18O]O-   9.838e-19   9.001e-19   -18.007   -18.046    -0.039     (0)  
    H[14C]O2[18O]-   9.838e-19   9.001e-19   -18.007   -18.046    -0.039     (0)  
+   H[14C]O[18O]O-   9.838e-19   9.001e-19   -18.007   -18.046    -0.039     (0)  
+   H[14C][18O]O2-   9.838e-19   9.001e-19   -18.007   -18.046    -0.039     (0)  
    Ca[14C]O3       5.708e-19   5.718e-19   -18.243   -18.243     0.001     (0)  
    [14C]O[18O]     4.267e-19   4.274e-19   -18.370   -18.369     0.001     (0)  
    [14C]O3-2       2.928e-19   2.051e-19   -18.533   -18.688    -0.155     (0)  
    CaH[14C]O2[18O]+   2.078e-20   1.906e-20   -19.682   -19.720    -0.037     (0)  
-   CaH[14C][18O]O2+   2.078e-20   1.906e-20   -19.682   -19.720    -0.037     (0)  
    CaH[14C]O[18O]O+   2.078e-20   1.906e-20   -19.682   -19.720    -0.037     (0)  
+   CaH[14C][18O]O2+   2.078e-20   1.906e-20   -19.682   -19.720    -0.037     (0)  
    Ca[14C]O2[18O]   3.417e-21   3.422e-21   -20.466   -20.466     0.001     (0)  
    H[14C]O[18O]2-   1.963e-21   1.796e-21   -20.707   -20.746    -0.039     (0)  
    H[14C][18O]2O-   1.963e-21   1.796e-21   -20.707   -20.746    -0.039     (0)  
@@ -46468,29 +46429,29 @@ O(0)          8.638e-13
 [18O](-2)     1.109e-01
    H2[18O]         1.108e-01   1.991e-03    -0.955    -2.701    -1.746     (0)  
    HCO2[18O]-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
-   HC[18O]O2-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    HCO[18O]O-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
+   HC[18O]O2-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-[18O](0)      1.720e-15
-   O[18O]          1.717e-15   1.719e-15   -14.765   -14.765     0.001     (0)  
-   [18O]2          1.713e-18   1.715e-18   -17.766   -17.766     0.001     (0)  
+   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+[18O](0)      4.174e-16
+   O[18O]          4.166e-16   4.173e-16   -15.380   -15.380     0.001     (0)  
+   [18O]2          4.156e-19   4.163e-19   -18.381   -18.381     0.001     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
   [13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
-  [13C]H4(g)     -125.14   -128.00   -2.86  [13C]H4
+  [13C]H4(g)     -123.91   -126.77   -2.86  [13C]H4
   [13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
   [13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
   [14C][18O]2(g)  -19.88    -21.39   -1.50  [14C][18O]2
-  [14C]H4(g)     -136.17   -139.03   -2.86  [14C]H4
+  [14C]H4(g)     -134.94   -137.80   -2.86  [14C]H4
   [14C]O2(g)      -14.52    -15.99   -1.47  [14C]O2
   [14C]O[18O](g)  -16.90    -18.69   -1.79  [14C]O[18O]
-  [18O]2(g)       -15.48    -17.77   -2.29  [18O]2
+  [18O]2(g)       -16.09    -18.38   -2.29  [18O]2
   C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
   Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
   Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
@@ -46504,14 +46465,14 @@ O(0)          8.638e-13
   CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
   CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
   Calcite          -0.01     -8.49   -8.48  CaCO3
-  CH4(g)         -123.18   -126.04   -2.86  CH4
+  CH4(g)         -121.95   -124.81   -2.86  CH4
   CO2(g)           -1.53     -3.00   -1.47  CO2
   CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-  H2(g)           -36.86    -40.01   -3.15  H2
+  H2(g)           -36.55    -39.70   -3.15  H2
   H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
   H2O(g)           -1.51     -0.00    1.51  H2O
-  O2(g)            -9.47    -12.37   -2.89  O2
-  O[18O](g)       -12.17    -15.07   -2.89  O[18O]
+  O2(g)           -10.09    -12.98   -2.89  O2
+  O[18O](g)       -12.79    -15.68   -2.89  O[18O]
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -46601,12 +46562,12 @@ Calcite                                     3.36e-02
 
 Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
 Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
-Alpha 18O O2(aq)/H2O(l)                           1   -2.2389e-09             0
+Alpha 18O O2(aq)/H2O(l)                           1    -2.226e-09             0
 Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1   -1.3323e-12             0
+Alpha 18O HCO3-/H2O(l)                            1   -2.2204e-13             0
 Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
 Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1   -1.3414e-09             0
+Alpha 18O CO3-2/H2O(l)                            1   -1.5852e-09             0
 Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
 Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
 Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
@@ -46626,14 +46587,14 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.989      Charge balance
-                                       pe  =  11.439      Adjusted to redox equilibrium
+                                       pe  =  11.278      Adjusted to redox equilibrium
                         Activity of water  =   0.998
                  Ionic strength (mol/kgw)  =   7.138e-03
                        Mass of water (kg)  =   9.971e-01
                  Total alkalinity (eq/kg)  =   4.902e-03
                        Total CO2 (mol/kg)  =   5.840e-03
-                         Temperature (�C)  =  25.00
-                  Electrical balance (eq)  =   3.530e-13
+                         Temperature (°C)  =  25.00
+                  Electrical balance (eq)  =   1.821e-13
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
                                Iterations  =   2
                                   Total H  = 1.110126e+02
@@ -46642,19 +46603,19 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm�/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
    H3O+            1.111e-07   1.027e-07    -6.954    -6.989    -0.034      0.00
    OH-             1.063e-07   9.713e-08    -6.973    -7.013    -0.039     (0)  
    H2O             5.556e+01   9.980e-01     1.745    -0.001     0.000     18.07
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -126.023  -126.023     0.001     (0)  
+   CH4             0.000e+00   0.000e+00  -124.733  -124.732     0.001     (0)  
 C(4)          5.840e-03
    HCO3-           4.704e-03   4.303e-03    -2.328    -2.366    -0.039     (0)  
    CO2             9.958e-04   9.974e-04    -3.002    -3.001     0.001     (0)  
    CaHCO3+         9.932e-05   9.111e-05    -4.003    -4.040    -0.037     (0)  
-   HCO[18O]O-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    HCO2[18O]-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
+   HCO[18O]O-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    HC[18O]O2-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    CaCO3           5.461e-06   5.470e-06    -5.263    -5.262     0.001     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
@@ -46663,9 +46624,9 @@ C(4)          5.840e-03
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-   HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HCO[18O]2-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HC[18O]2O-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
+   HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    CO2[18O]-2      1.677e-08   1.175e-08    -7.776    -7.930    -0.155     (0)  
 Ca            2.451e-03
    Ca+2            2.345e-03   1.659e-03    -2.630    -2.780    -0.150     (0)  
@@ -46673,23 +46634,23 @@ Ca            2.451e-03
    CaCO3           5.461e-06   5.470e-06    -5.263    -5.262     0.001     (0)  
    CaH[13C]O3+     1.109e-06   1.017e-06    -5.955    -5.993    -0.037     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    Ca[13C]O3       6.086e-08   6.096e-08    -7.216    -7.215     0.001     (0)  
    CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-H(0)          0.000e+00
-   H2              0.000e+00   0.000e+00   -40.004   -40.003     0.001     (0)  
-O(0)          8.455e-13
-   O2              4.210e-13   4.217e-13   -12.376   -12.375     0.001     (0)  
-   O[18O]          1.680e-15   1.683e-15   -14.775   -14.774     0.001     (0)  
+H(0)          4.165e-40
+   H2              2.082e-40   2.086e-40   -39.681   -39.681     0.001     (0)  
+O(0)          1.913e-13
+   O2              9.527e-14   9.543e-14   -13.021   -13.020     0.001     (0)  
+   O[18O]          3.802e-16   3.808e-16   -15.420   -15.419     0.001     (0)  
 [13C](-4)     0.000e+00
-   [13C]H4         0.000e+00   0.000e+00  -127.979  -127.979     0.001     (0)  
+   [13C]H4         0.000e+00   0.000e+00  -126.689  -126.688     0.001     (0)  
 [13C](4)      6.508e-05
    H[13C]O3-       5.249e-05   4.803e-05    -4.280    -4.319    -0.039     (0)  
    [13C]O2         1.102e-05   1.104e-05    -4.958    -4.957     0.001     (0)  
    CaH[13C]O3+     1.109e-06   1.017e-06    -5.955    -5.993    -0.037     (0)  
-   H[13C]O[18O]O-   1.047e-07   9.582e-08    -6.980    -7.019    -0.039     (0)  
    H[13C]O2[18O]-   1.047e-07   9.582e-08    -6.980    -7.019    -0.039     (0)  
+   H[13C]O[18O]O-   1.047e-07   9.582e-08    -6.980    -7.019    -0.039     (0)  
    H[13C][18O]O2-   1.047e-07   9.582e-08    -6.980    -7.019    -0.039     (0)  
    Ca[13C]O3       6.086e-08   6.096e-08    -7.216    -7.215     0.001     (0)  
    [13C]O[18O]     4.582e-08   4.589e-08    -7.339    -7.338     0.001     (0)  
@@ -46698,56 +46659,56 @@ O(0)          8.455e-13
    CaH[13C]O[18O]O+   2.212e-09   2.029e-09    -8.655    -8.693    -0.037     (0)  
    CaH[13C][18O]O2+   2.212e-09   2.029e-09    -8.655    -8.693    -0.037     (0)  
    Ca[13C]O2[18O]   3.643e-10   3.649e-10    -9.439    -9.438     0.001     (0)  
-   H[13C][18O]O[18O]-   2.090e-10   1.912e-10    -9.680    -9.719    -0.039     (0)  
-   H[13C][18O]2O-   2.090e-10   1.912e-10    -9.680    -9.719    -0.039     (0)  
    H[13C]O[18O]2-   2.090e-10   1.912e-10    -9.680    -9.719    -0.039     (0)  
+   H[13C][18O]2O-   2.090e-10   1.912e-10    -9.680    -9.719    -0.039     (0)  
+   H[13C][18O]O[18O]-   2.090e-10   1.912e-10    -9.680    -9.719    -0.039     (0)  
    [13C]O2[18O]-2   1.869e-10   1.309e-10    -9.728    -9.883    -0.155     (0)  
 [14C](-4)     0.000e+00
-   [14C]H4         0.000e+00   0.000e+00  -139.016  -139.015     0.001     (0)  
+   [14C]H4         0.000e+00   0.000e+00  -137.725  -137.725     0.001     (0)  
 [14C](4)      6.027e-16
    H[14C]O3-       4.868e-16   4.454e-16   -15.313   -15.351    -0.039     (0)  
    [14C]O2         1.013e-16   1.015e-16   -15.994   -15.994     0.001     (0)  
    CaH[14C]O3+     1.028e-17   9.431e-18   -16.988   -17.025    -0.037     (0)  
-   H[14C][18O]O2-   9.714e-19   8.887e-19   -18.013   -18.051    -0.039     (0)  
-   H[14C]O[18O]O-   9.714e-19   8.887e-19   -18.013   -18.051    -0.039     (0)  
    H[14C]O2[18O]-   9.714e-19   8.887e-19   -18.013   -18.051    -0.039     (0)  
+   H[14C]O[18O]O-   9.714e-19   8.887e-19   -18.013   -18.051    -0.039     (0)  
+   H[14C][18O]O2-   9.714e-19   8.887e-19   -18.013   -18.051    -0.039     (0)  
    Ca[14C]O3       5.636e-19   5.645e-19   -18.249   -18.248     0.001     (0)  
    [14C]O[18O]     4.212e-19   4.219e-19   -18.375   -18.375     0.001     (0)  
    [14C]O3-2       2.891e-19   2.025e-19   -18.539   -18.693    -0.155     (0)  
    CaH[14C]O2[18O]+   2.051e-20   1.882e-20   -19.688   -19.725    -0.037     (0)  
-   CaH[14C][18O]O2+   2.051e-20   1.882e-20   -19.688   -19.725    -0.037     (0)  
    CaH[14C]O[18O]O+   2.051e-20   1.882e-20   -19.688   -19.725    -0.037     (0)  
+   CaH[14C][18O]O2+   2.051e-20   1.882e-20   -19.688   -19.725    -0.037     (0)  
    Ca[14C]O2[18O]   3.373e-21   3.379e-21   -20.472   -20.471     0.001     (0)  
+   H[14C]O[18O]2-   1.938e-21   1.773e-21   -20.713   -20.751    -0.039     (0)  
    H[14C][18O]2O-   1.938e-21   1.773e-21   -20.713   -20.751    -0.039     (0)  
    H[14C][18O]O[18O]-   1.938e-21   1.773e-21   -20.713   -20.751    -0.039     (0)  
-   H[14C]O[18O]2-   1.938e-21   1.773e-21   -20.713   -20.751    -0.039     (0)  
    [14C]O2[18O]-2   1.730e-21   1.212e-21   -20.762   -20.916    -0.155     (0)  
 [18O](-2)     1.109e-01
    H2[18O]         1.108e-01   1.991e-03    -0.955    -2.701    -1.746     (0)  
    HCO2[18O]-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
-   HC[18O]O2-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    HCO[18O]O-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
+   HC[18O]O2-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-[18O](0)      1.684e-15
-   O[18O]          1.680e-15   1.683e-15   -14.775   -14.774     0.001     (0)  
-   [18O]2          1.676e-18   1.679e-18   -17.776   -17.775     0.001     (0)  
+[18O](0)      3.809e-16
+   O[18O]          3.802e-16   3.808e-16   -15.420   -15.419     0.001     (0)  
+   [18O]2          3.793e-19   3.799e-19   -18.421   -18.420     0.001     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
   [13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
-  [13C]H4(g)     -125.12   -127.98   -2.86  [13C]H4
+  [13C]H4(g)     -123.83   -126.69   -2.86  [13C]H4
   [13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
   [13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
   [14C][18O]2(g)  -19.89    -21.39   -1.50  [14C][18O]2
-  [14C]H4(g)     -136.16   -139.02   -2.86  [14C]H4
+  [14C]H4(g)     -134.86   -137.72   -2.86  [14C]H4
   [14C]O2(g)      -14.52    -15.99   -1.47  [14C]O2
   [14C]O[18O](g)  -16.91    -18.69   -1.79  [14C]O[18O]
-  [18O]2(g)       -15.48    -17.77   -2.29  [18O]2
+  [18O]2(g)       -16.13    -18.42   -2.29  [18O]2
   C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
   Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
   Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
@@ -46761,14 +46722,14 @@ O(0)          8.455e-13
   CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
   CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
   Calcite          -0.01     -8.49   -8.48  CaCO3
-  CH4(g)         -123.16   -126.02   -2.86  CH4
+  CH4(g)         -121.87   -124.73   -2.86  CH4
   CO2(g)           -1.53     -3.00   -1.47  CO2
   CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-  H2(g)           -36.85    -40.00   -3.15  H2
+  H2(g)           -36.53    -39.68   -3.15  H2
   H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
   H2O(g)           -1.51     -0.00    1.51  H2O
-  O2(g)            -9.48    -12.37   -2.89  O2
-  O[18O](g)       -12.18    -15.07   -2.89  O[18O]
+  O2(g)           -10.13    -13.02   -2.89  O2
+  O[18O](g)       -12.83    -15.72   -2.89  O[18O]
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -46858,12 +46819,12 @@ Calcite                                     3.41e-02
 
 Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
 Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
-Alpha 18O O2(aq)/H2O(l)                           1   -2.2603e-09             0
+Alpha 18O O2(aq)/H2O(l)                           1   -2.2482e-09             0
 Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1   -5.8842e-12             0
+Alpha 18O HCO3-/H2O(l)                            1   -2.2204e-12             0
 Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
 Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1   -1.5987e-09             0
+Alpha 18O CO3-2/H2O(l)                            1   -1.4329e-09             0
 Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
 Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
 Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
@@ -46883,14 +46844,14 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.989      Charge balance
-                                       pe  =  11.440      Adjusted to redox equilibrium
+                                       pe  =  11.276      Adjusted to redox equilibrium
                         Activity of water  =   0.998
                  Ionic strength (mol/kgw)  =   7.138e-03
                        Mass of water (kg)  =   9.971e-01
                  Total alkalinity (eq/kg)  =   4.902e-03
                        Total CO2 (mol/kg)  =   5.840e-03
-                         Temperature (�C)  =  25.00
-                  Electrical balance (eq)  =   3.530e-13
+                         Temperature (°C)  =  25.00
+                  Electrical balance (eq)  =   1.821e-13
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
                                Iterations  =   2
                                   Total H  = 1.110126e+02
@@ -46899,30 +46860,30 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm�/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
    H3O+            1.111e-07   1.027e-07    -6.954    -6.989    -0.034      0.00
    OH-             1.063e-07   9.713e-08    -6.973    -7.013    -0.039     (0)  
    H2O             5.556e+01   9.980e-01     1.745    -0.001     0.000     18.07
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -126.028  -126.027     0.001     (0)  
+   CH4             0.000e+00   0.000e+00  -124.720  -124.719     0.001     (0)  
 C(4)          5.840e-03
    HCO3-           4.704e-03   4.303e-03    -2.328    -2.366    -0.039     (0)  
    CO2             9.958e-04   9.974e-04    -3.002    -3.001     0.001     (0)  
    CaHCO3+         9.932e-05   9.111e-05    -4.003    -4.040    -0.037     (0)  
    HCO2[18O]-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
-   HC[18O]O2-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    HCO[18O]O-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
+   HC[18O]O2-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    CaCO3           5.461e-06   5.470e-06    -5.263    -5.262     0.001     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CO3-2           2.801e-06   1.962e-06    -5.553    -5.707    -0.155     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-   HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HCO[18O]2-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HC[18O]2O-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
+   HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    CO2[18O]-2      1.677e-08   1.175e-08    -7.776    -7.930    -0.155     (0)  
 Ca            2.451e-03
    Ca+2            2.345e-03   1.659e-03    -2.630    -2.780    -0.150     (0)  
@@ -46930,81 +46891,81 @@ Ca            2.451e-03
    CaCO3           5.461e-06   5.470e-06    -5.263    -5.262     0.001     (0)  
    CaH[13C]O3+     1.109e-06   1.017e-06    -5.955    -5.993    -0.037     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    Ca[13C]O3       6.086e-08   6.096e-08    -7.216    -7.215     0.001     (0)  
    CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-H(0)          0.000e+00
-   H2              0.000e+00   0.000e+00   -40.005   -40.005     0.001     (0)  
-O(0)          8.497e-13
-   O2              4.232e-13   4.239e-13   -12.373   -12.373     0.001     (0)  
-   O[18O]          1.689e-15   1.691e-15   -14.772   -14.772     0.001     (0)  
+H(0)          4.196e-40
+   H2              2.098e-40   2.102e-40   -39.678   -39.677     0.001     (0)  
+O(0)          1.884e-13
+   O2              9.385e-14   9.400e-14   -13.028   -13.027     0.001     (0)  
+   O[18O]          3.745e-16   3.751e-16   -15.427   -15.426     0.001     (0)  
 [13C](-4)     0.000e+00
-   [13C]H4         0.000e+00   0.000e+00  -127.984  -127.983     0.001     (0)  
+   [13C]H4         0.000e+00   0.000e+00  -126.676  -126.675     0.001     (0)  
 [13C](4)      6.508e-05
    H[13C]O3-       5.250e-05   4.803e-05    -4.280    -4.319    -0.039     (0)  
    [13C]O2         1.102e-05   1.104e-05    -4.958    -4.957     0.001     (0)  
    CaH[13C]O3+     1.109e-06   1.017e-06    -5.955    -5.993    -0.037     (0)  
    H[13C]O2[18O]-   1.047e-07   9.582e-08    -6.980    -7.019    -0.039     (0)  
-   H[13C][18O]O2-   1.047e-07   9.582e-08    -6.980    -7.019    -0.039     (0)  
    H[13C]O[18O]O-   1.047e-07   9.582e-08    -6.980    -7.019    -0.039     (0)  
+   H[13C][18O]O2-   1.047e-07   9.582e-08    -6.980    -7.019    -0.039     (0)  
    Ca[13C]O3       6.086e-08   6.096e-08    -7.216    -7.215     0.001     (0)  
    [13C]O[18O]     4.582e-08   4.589e-08    -7.339    -7.338     0.001     (0)  
    [13C]O3-2       3.122e-08   2.187e-08    -7.506    -7.660    -0.155     (0)  
+   CaH[13C]O2[18O]+   2.212e-09   2.029e-09    -8.655    -8.693    -0.037     (0)  
    CaH[13C]O[18O]O+   2.212e-09   2.029e-09    -8.655    -8.693    -0.037     (0)  
    CaH[13C][18O]O2+   2.212e-09   2.029e-09    -8.655    -8.693    -0.037     (0)  
-   CaH[13C]O2[18O]+   2.212e-09   2.029e-09    -8.655    -8.693    -0.037     (0)  
    Ca[13C]O2[18O]   3.643e-10   3.649e-10    -9.439    -9.438     0.001     (0)  
-   H[13C][18O]O[18O]-   2.090e-10   1.912e-10    -9.680    -9.719    -0.039     (0)  
-   H[13C][18O]2O-   2.090e-10   1.912e-10    -9.680    -9.719    -0.039     (0)  
    H[13C]O[18O]2-   2.090e-10   1.912e-10    -9.680    -9.719    -0.039     (0)  
+   H[13C][18O]2O-   2.090e-10   1.912e-10    -9.680    -9.719    -0.039     (0)  
+   H[13C][18O]O[18O]-   2.090e-10   1.912e-10    -9.680    -9.719    -0.039     (0)  
    [13C]O2[18O]-2   1.869e-10   1.309e-10    -9.728    -9.883    -0.155     (0)  
 [14C](-4)     0.000e+00
-   [14C]H4         0.000e+00   0.000e+00  -139.026  -139.025     0.001     (0)  
+   [14C]H4         0.000e+00   0.000e+00  -137.718  -137.717     0.001     (0)  
 [14C](4)      5.951e-16
    H[14C]O3-       4.807e-16   4.398e-16   -15.318   -15.357    -0.039     (0)  
    [14C]O2         1.000e-16   1.002e-16   -16.000   -15.999     0.001     (0)  
    CaH[14C]O3+     1.015e-17   9.313e-18   -16.993   -17.031    -0.037     (0)  
-   H[14C][18O]O2-   9.592e-19   8.775e-19   -18.018   -18.057    -0.039     (0)  
-   H[14C]O[18O]O-   9.592e-19   8.775e-19   -18.018   -18.057    -0.039     (0)  
    H[14C]O2[18O]-   9.592e-19   8.775e-19   -18.018   -18.057    -0.039     (0)  
+   H[14C]O[18O]O-   9.592e-19   8.775e-19   -18.018   -18.057    -0.039     (0)  
+   H[14C][18O]O2-   9.592e-19   8.775e-19   -18.018   -18.057    -0.039     (0)  
    Ca[14C]O3       5.565e-19   5.574e-19   -18.255   -18.254     0.001     (0)  
    [14C]O[18O]     4.160e-19   4.167e-19   -18.381   -18.380     0.001     (0)  
    [14C]O3-2       2.855e-19   2.000e-19   -18.544   -18.699    -0.155     (0)  
    CaH[14C]O2[18O]+   2.025e-20   1.858e-20   -19.693   -19.731    -0.037     (0)  
-   CaH[14C][18O]O2+   2.025e-20   1.858e-20   -19.693   -19.731    -0.037     (0)  
    CaH[14C]O[18O]O+   2.025e-20   1.858e-20   -19.693   -19.731    -0.037     (0)  
+   CaH[14C][18O]O2+   2.025e-20   1.858e-20   -19.693   -19.731    -0.037     (0)  
    Ca[14C]O2[18O]   3.331e-21   3.337e-21   -20.477   -20.477     0.001     (0)  
-   H[14C][18O]O[18O]-   1.914e-21   1.751e-21   -20.718   -20.757    -0.039     (0)  
    H[14C]O[18O]2-   1.914e-21   1.751e-21   -20.718   -20.757    -0.039     (0)  
    H[14C][18O]2O-   1.914e-21   1.751e-21   -20.718   -20.757    -0.039     (0)  
+   H[14C][18O]O[18O]-   1.914e-21   1.751e-21   -20.718   -20.757    -0.039     (0)  
    [14C]O2[18O]-2   1.709e-21   1.197e-21   -20.767   -20.922    -0.155     (0)  
 [18O](-2)     1.109e-01
    H2[18O]         1.108e-01   1.991e-03    -0.955    -2.701    -1.746     (0)  
    HCO2[18O]-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
-   HC[18O]O2-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    HCO[18O]O-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
+   HC[18O]O2-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-[18O](0)      1.692e-15
-   O[18O]          1.689e-15   1.691e-15   -14.772   -14.772     0.001     (0)  
-   [18O]2          1.685e-18   1.687e-18   -17.773   -17.773     0.001     (0)  
+   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+[18O](0)      3.752e-16
+   O[18O]          3.745e-16   3.751e-16   -15.427   -15.426     0.001     (0)  
+   [18O]2          3.736e-19   3.742e-19   -18.428   -18.427     0.001     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
   [13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
-  [13C]H4(g)     -125.12   -127.98   -2.86  [13C]H4
+  [13C]H4(g)     -123.81   -126.67   -2.86  [13C]H4
   [13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
   [13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
   [14C][18O]2(g)  -19.90    -21.40   -1.50  [14C][18O]2
-  [14C]H4(g)     -136.17   -139.03   -2.86  [14C]H4
+  [14C]H4(g)     -134.86   -137.72   -2.86  [14C]H4
   [14C]O2(g)      -14.53    -16.00   -1.47  [14C]O2
   [14C]O[18O](g)  -16.91    -18.70   -1.79  [14C]O[18O]
-  [18O]2(g)       -15.48    -17.77   -2.29  [18O]2
+  [18O]2(g)       -16.14    -18.43   -2.29  [18O]2
   C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
   Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
   Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
@@ -47018,14 +46979,14 @@ O(0)          8.497e-13
   CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
   CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
   Calcite          -0.01     -8.49   -8.48  CaCO3
-  CH4(g)         -123.17   -126.03   -2.86  CH4
+  CH4(g)         -121.86   -124.72   -2.86  CH4
   CO2(g)           -1.53     -3.00   -1.47  CO2
   CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-  H2(g)           -36.85    -40.00   -3.15  H2
+  H2(g)           -36.53    -39.68   -3.15  H2
   H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
   H2O(g)           -1.51     -0.00    1.51  H2O
-  O2(g)            -9.48    -12.37   -2.89  O2
-  O[18O](g)       -12.18    -15.07   -2.89  O[18O]
+  O2(g)           -10.13    -13.03   -2.89  O2
+  O[18O](g)       -12.83    -15.73   -2.89  O[18O]
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -47115,12 +47076,12 @@ Calcite                                     3.46e-02
 
 Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
 Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
-Alpha 18O O2(aq)/H2O(l)                           1   -2.2771e-09             0
+Alpha 18O O2(aq)/H2O(l)                           1   -2.2657e-09             0
 Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1    1.3323e-12             0
+Alpha 18O HCO3-/H2O(l)                            1    1.1102e-12             0
 Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
 Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1   -1.7408e-09             0
+Alpha 18O CO3-2/H2O(l)                            1    -1.577e-09             0
 Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
 Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
 Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
@@ -47140,14 +47101,14 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.989      Charge balance
-                                       pe  =  11.440      Adjusted to redox equilibrium
+                                       pe  =  11.282      Adjusted to redox equilibrium
                         Activity of water  =   0.998
                  Ionic strength (mol/kgw)  =   7.138e-03
                        Mass of water (kg)  =   9.971e-01
                  Total alkalinity (eq/kg)  =   4.902e-03
                        Total CO2 (mol/kg)  =   5.840e-03
-                         Temperature (�C)  =  25.00
-                  Electrical balance (eq)  =   3.530e-13
+                         Temperature (°C)  =  25.00
+                  Electrical balance (eq)  =   1.821e-13
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
                                Iterations  =   2
                                   Total H  = 1.110126e+02
@@ -47156,20 +47117,20 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm�/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
    H3O+            1.111e-07   1.027e-07    -6.954    -6.989    -0.034      0.00
    OH-             1.063e-07   9.713e-08    -6.973    -7.013    -0.039     (0)  
    H2O             5.556e+01   9.980e-01     1.745    -0.001     0.000     18.07
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -126.031  -126.030     0.001     (0)  
+   CH4             0.000e+00   0.000e+00  -124.766  -124.765     0.001     (0)  
 C(4)          5.840e-03
    HCO3-           4.704e-03   4.303e-03    -2.328    -2.366    -0.039     (0)  
    CO2             9.958e-04   9.974e-04    -3.002    -3.001     0.001     (0)  
    CaHCO3+         9.932e-05   9.111e-05    -4.003    -4.040    -0.037     (0)  
-   HC[18O]O2-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    HCO2[18O]-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
+   HCO[18O]O-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
+   HC[18O]O2-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    CaCO3           5.461e-06   5.470e-06    -5.263    -5.262     0.001     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CO3-2           2.801e-06   1.962e-06    -5.553    -5.707    -0.155     (0)  
@@ -47177,9 +47138,9 @@ C(4)          5.840e-03
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-   HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HCO[18O]2-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HC[18O]2O-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
+   HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    CO2[18O]-2      1.677e-08   1.175e-08    -7.776    -7.930    -0.155     (0)  
 Ca            2.451e-03
    Ca+2            2.345e-03   1.659e-03    -2.630    -2.780    -0.150     (0)  
@@ -47187,50 +47148,50 @@ Ca            2.451e-03
    CaCO3           5.461e-06   5.470e-06    -5.263    -5.262     0.001     (0)  
    CaH[13C]O3+     1.109e-06   1.017e-06    -5.955    -5.993    -0.037     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    Ca[13C]O3       6.086e-08   6.096e-08    -7.216    -7.215     0.001     (0)  
    CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-H(0)          0.000e+00
-   H2              0.000e+00   0.000e+00   -40.006   -40.005     0.001     (0)  
-O(0)          8.529e-13
-   O2              4.248e-13   4.255e-13   -12.372   -12.371     0.001     (0)  
-   O[18O]          1.695e-15   1.698e-15   -14.771   -14.770     0.001     (0)  
+H(0)          4.086e-40
+   H2              2.043e-40   2.046e-40   -39.690   -39.689     0.001     (0)  
+O(0)          1.988e-13
+   O2              9.901e-14   9.917e-14   -13.004   -13.004     0.001     (0)  
+   O[18O]          3.951e-16   3.957e-16   -15.403   -15.403     0.001     (0)  
 [13C](-4)     0.000e+00
-   [13C]H4         0.000e+00   0.000e+00  -127.987  -127.986     0.001     (0)  
+   [13C]H4         0.000e+00   0.000e+00  -126.722  -126.721     0.001     (0)  
 [13C](4)      6.508e-05
    H[13C]O3-       5.250e-05   4.803e-05    -4.280    -4.319    -0.039     (0)  
    [13C]O2         1.102e-05   1.104e-05    -4.958    -4.957     0.001     (0)  
    CaH[13C]O3+     1.109e-06   1.017e-06    -5.955    -5.993    -0.037     (0)  
-   H[13C][18O]O2-   1.047e-07   9.582e-08    -6.980    -7.019    -0.039     (0)  
-   H[13C]O[18O]O-   1.047e-07   9.582e-08    -6.980    -7.019    -0.039     (0)  
    H[13C]O2[18O]-   1.047e-07   9.582e-08    -6.980    -7.019    -0.039     (0)  
+   H[13C]O[18O]O-   1.047e-07   9.582e-08    -6.980    -7.019    -0.039     (0)  
+   H[13C][18O]O2-   1.047e-07   9.582e-08    -6.980    -7.019    -0.039     (0)  
    Ca[13C]O3       6.086e-08   6.096e-08    -7.216    -7.215     0.001     (0)  
    [13C]O[18O]     4.582e-08   4.589e-08    -7.339    -7.338     0.001     (0)  
    [13C]O3-2       3.122e-08   2.187e-08    -7.506    -7.660    -0.155     (0)  
-   CaH[13C][18O]O2+   2.212e-09   2.029e-09    -8.655    -8.693    -0.037     (0)  
    CaH[13C]O2[18O]+   2.212e-09   2.029e-09    -8.655    -8.693    -0.037     (0)  
    CaH[13C]O[18O]O+   2.212e-09   2.029e-09    -8.655    -8.693    -0.037     (0)  
+   CaH[13C][18O]O2+   2.212e-09   2.029e-09    -8.655    -8.693    -0.037     (0)  
    Ca[13C]O2[18O]   3.643e-10   3.649e-10    -9.439    -9.438     0.001     (0)  
-   H[13C][18O]O[18O]-   2.090e-10   1.912e-10    -9.680    -9.719    -0.039     (0)  
-   H[13C][18O]2O-   2.090e-10   1.912e-10    -9.680    -9.719    -0.039     (0)  
    H[13C]O[18O]2-   2.090e-10   1.912e-10    -9.680    -9.719    -0.039     (0)  
+   H[13C][18O]2O-   2.090e-10   1.912e-10    -9.680    -9.719    -0.039     (0)  
+   H[13C][18O]O[18O]-   2.090e-10   1.912e-10    -9.680    -9.719    -0.039     (0)  
    [13C]O2[18O]-2   1.869e-10   1.309e-10    -9.728    -9.883    -0.155     (0)  
 [14C](-4)     0.000e+00
-   [14C]H4         0.000e+00   0.000e+00  -139.034  -139.034     0.001     (0)  
+   [14C]H4         0.000e+00   0.000e+00  -137.769  -137.769     0.001     (0)  
 [14C](4)      5.878e-16
    H[14C]O3-       4.748e-16   4.344e-16   -15.323   -15.362    -0.039     (0)  
    [14C]O2         9.879e-17   9.896e-17   -16.005   -16.005     0.001     (0)  
    CaH[14C]O3+     1.003e-17   9.197e-18   -16.999   -17.036    -0.037     (0)  
-   H[14C][18O]O2-   9.473e-19   8.667e-19   -18.024   -18.062    -0.039     (0)  
-   H[14C]O[18O]O-   9.473e-19   8.667e-19   -18.024   -18.062    -0.039     (0)  
    H[14C]O2[18O]-   9.473e-19   8.667e-19   -18.024   -18.062    -0.039     (0)  
+   H[14C]O[18O]O-   9.473e-19   8.667e-19   -18.024   -18.062    -0.039     (0)  
+   H[14C][18O]O2-   9.473e-19   8.667e-19   -18.024   -18.062    -0.039     (0)  
    Ca[14C]O3       5.496e-19   5.505e-19   -18.260   -18.259     0.001     (0)  
    [14C]O[18O]     4.108e-19   4.115e-19   -18.386   -18.386     0.001     (0)  
    [14C]O3-2       2.820e-19   1.975e-19   -18.550   -18.704    -0.155     (0)  
    CaH[14C]O2[18O]+   2.000e-20   1.835e-20   -19.699   -19.736    -0.037     (0)  
-   CaH[14C][18O]O2+   2.000e-20   1.835e-20   -19.699   -19.736    -0.037     (0)  
    CaH[14C]O[18O]O+   2.000e-20   1.835e-20   -19.699   -19.736    -0.037     (0)  
+   CaH[14C][18O]O2+   2.000e-20   1.835e-20   -19.699   -19.736    -0.037     (0)  
    Ca[14C]O2[18O]   3.290e-21   3.295e-21   -20.483   -20.482     0.001     (0)  
    H[14C]O[18O]2-   1.890e-21   1.729e-21   -20.724   -20.762    -0.039     (0)  
    H[14C][18O]2O-   1.890e-21   1.729e-21   -20.724   -20.762    -0.039     (0)  
@@ -47239,29 +47200,29 @@ O(0)          8.529e-13
 [18O](-2)     1.109e-01
    H2[18O]         1.108e-01   1.991e-03    -0.955    -2.701    -1.746     (0)  
    HCO2[18O]-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
-   HC[18O]O2-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    HCO[18O]O-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
+   HC[18O]O2-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-[18O](0)      1.698e-15
-   O[18O]          1.695e-15   1.698e-15   -14.771   -14.770     0.001     (0)  
-   [18O]2          1.691e-18   1.694e-18   -17.772   -17.771     0.001     (0)  
+[18O](0)      3.959e-16
+   O[18O]          3.951e-16   3.957e-16   -15.403   -15.403     0.001     (0)  
+   [18O]2          3.941e-19   3.948e-19   -18.404   -18.404     0.001     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
   [13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
-  [13C]H4(g)     -125.13   -127.99   -2.86  [13C]H4
+  [13C]H4(g)     -123.86   -126.72   -2.86  [13C]H4
   [13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
   [13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
   [14C][18O]2(g)  -19.90    -21.40   -1.50  [14C][18O]2
-  [14C]H4(g)     -136.17   -139.03   -2.86  [14C]H4
+  [14C]H4(g)     -134.91   -137.77   -2.86  [14C]H4
   [14C]O2(g)      -14.54    -16.00   -1.47  [14C]O2
   [14C]O[18O](g)  -16.92    -18.70   -1.79  [14C]O[18O]
-  [18O]2(g)       -15.48    -17.77   -2.29  [18O]2
+  [18O]2(g)       -16.11    -18.40   -2.29  [18O]2
   C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
   Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
   Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
@@ -47275,14 +47236,14 @@ O(0)          8.529e-13
   CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
   CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
   Calcite          -0.01     -8.49   -8.48  CaCO3
-  CH4(g)         -123.17   -126.03   -2.86  CH4
+  CH4(g)         -121.91   -124.77   -2.86  CH4
   CO2(g)           -1.53     -3.00   -1.47  CO2
   CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-  H2(g)           -36.86    -40.01   -3.15  H2
+  H2(g)           -36.54    -39.69   -3.15  H2
   H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
   H2O(g)           -1.51     -0.00    1.51  H2O
-  O2(g)            -9.48    -12.37   -2.89  O2
-  O[18O](g)       -12.18    -15.07   -2.89  O[18O]
+  O2(g)           -10.11    -13.00   -2.89  O2
+  O[18O](g)       -12.81    -15.70   -2.89  O[18O]
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -47372,12 +47333,12 @@ Calcite                                     3.51e-02
 
 Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
 Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
-Alpha 18O O2(aq)/H2O(l)                           1   -2.2256e-09             0
+Alpha 18O O2(aq)/H2O(l)                           1   -2.2469e-09             0
 Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1   -8.2157e-12             0
+Alpha 18O HCO3-/H2O(l)                            1    -5.218e-12             0
 Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
 Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1   -1.6219e-09             0
+Alpha 18O CO3-2/H2O(l)                            1    -1.798e-09             0
 Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
 Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
 Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
@@ -47397,14 +47358,14 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.989      Charge balance
-                                       pe  =  11.437      Adjusted to redox equilibrium
+                                       pe  =  11.265      Adjusted to redox equilibrium
                         Activity of water  =   0.998
                  Ionic strength (mol/kgw)  =   7.138e-03
                        Mass of water (kg)  =   9.971e-01
                  Total alkalinity (eq/kg)  =   4.902e-03
                        Total CO2 (mol/kg)  =   5.840e-03
-                         Temperature (�C)  =  25.00
-                  Electrical balance (eq)  =   3.530e-13
+                         Temperature (°C)  =  25.00
+                  Electrical balance (eq)  =   1.821e-13
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
                                Iterations  =   2
                                   Total H  = 1.110126e+02
@@ -47413,30 +47374,30 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm�/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
    H3O+            1.111e-07   1.027e-07    -6.954    -6.989    -0.034      0.00
    OH-             1.063e-07   9.713e-08    -6.973    -7.013    -0.039     (0)  
    H2O             5.556e+01   9.980e-01     1.745    -0.001     0.000     18.07
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -126.009  -126.008     0.001     (0)  
+   CH4             0.000e+00   0.000e+00  -124.632  -124.632     0.001     (0)  
 C(4)          5.840e-03
    HCO3-           4.704e-03   4.303e-03    -2.328    -2.366    -0.039     (0)  
    CO2             9.958e-04   9.974e-04    -3.002    -3.001     0.001     (0)  
    CaHCO3+         9.932e-05   9.111e-05    -4.003    -4.040    -0.037     (0)  
-   HCO[18O]O-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    HCO2[18O]-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
+   HCO[18O]O-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    HC[18O]O2-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    CaCO3           5.461e-06   5.470e-06    -5.263    -5.262     0.001     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CO3-2           2.801e-06   1.962e-06    -5.553    -5.707    -0.155     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-   HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HCO[18O]2-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HC[18O]2O-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
+   HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    CO2[18O]-2      1.677e-08   1.175e-08    -7.776    -7.930    -0.155     (0)  
 Ca            2.451e-03
    Ca+2            2.345e-03   1.659e-03    -2.630    -2.780    -0.150     (0)  
@@ -47444,23 +47405,23 @@ Ca            2.451e-03
    CaCO3           5.461e-06   5.470e-06    -5.263    -5.262     0.001     (0)  
    CaH[13C]O3+     1.109e-06   1.017e-06    -5.955    -5.993    -0.037     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    Ca[13C]O3       6.086e-08   6.096e-08    -7.216    -7.215     0.001     (0)  
    CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-H(0)          0.000e+00
-   H2              0.000e+00   1.000e-40   -40.001   -40.000     0.001     (0)  
-O(0)          8.316e-13
-   O2              4.141e-13   4.148e-13   -12.383   -12.382     0.001     (0)  
-   O[18O]          1.653e-15   1.655e-15   -14.782   -14.781     0.001     (0)  
+H(0)          4.412e-40
+   H2              2.206e-40   2.210e-40   -39.656   -39.656     0.001     (0)  
+O(0)          1.704e-13
+   O2              8.488e-14   8.502e-14   -13.071   -13.070     0.001     (0)  
+   O[18O]          3.387e-16   3.393e-16   -15.470   -15.469     0.001     (0)  
 [13C](-4)     0.000e+00
-   [13C]H4         0.000e+00   0.000e+00  -127.965  -127.964     0.001     (0)  
+   [13C]H4         0.000e+00   0.000e+00  -126.588  -126.588     0.001     (0)  
 [13C](4)      6.508e-05
    H[13C]O3-       5.250e-05   4.803e-05    -4.280    -4.319    -0.039     (0)  
    [13C]O2         1.102e-05   1.104e-05    -4.958    -4.957     0.001     (0)  
    CaH[13C]O3+     1.109e-06   1.017e-06    -5.955    -5.993    -0.037     (0)  
-   H[13C]O[18O]O-   1.047e-07   9.583e-08    -6.980    -7.019    -0.039     (0)  
    H[13C]O2[18O]-   1.047e-07   9.583e-08    -6.980    -7.019    -0.039     (0)  
+   H[13C]O[18O]O-   1.047e-07   9.583e-08    -6.980    -7.019    -0.039     (0)  
    H[13C][18O]O2-   1.047e-07   9.583e-08    -6.980    -7.019    -0.039     (0)  
    Ca[13C]O3       6.086e-08   6.096e-08    -7.216    -7.215     0.001     (0)  
    [13C]O[18O]     4.582e-08   4.589e-08    -7.339    -7.338     0.001     (0)  
@@ -47469,56 +47430,56 @@ O(0)          8.316e-13
    CaH[13C]O[18O]O+   2.212e-09   2.029e-09    -8.655    -8.693    -0.037     (0)  
    CaH[13C][18O]O2+   2.212e-09   2.029e-09    -8.655    -8.693    -0.037     (0)  
    Ca[13C]O2[18O]   3.643e-10   3.649e-10    -9.439    -9.438     0.001     (0)  
-   H[13C][18O]O[18O]-   2.090e-10   1.912e-10    -9.680    -9.719    -0.039     (0)  
-   H[13C][18O]2O-   2.090e-10   1.912e-10    -9.680    -9.719    -0.039     (0)  
    H[13C]O[18O]2-   2.090e-10   1.912e-10    -9.680    -9.719    -0.039     (0)  
+   H[13C][18O]2O-   2.090e-10   1.912e-10    -9.680    -9.719    -0.039     (0)  
+   H[13C][18O]O[18O]-   2.090e-10   1.912e-10    -9.680    -9.719    -0.039     (0)  
    [13C]O2[18O]-2   1.869e-10   1.309e-10    -9.728    -9.883    -0.155     (0)  
 [14C](-4)     0.000e+00
-   [14C]H4         0.000e+00   0.000e+00  -139.018  -139.017     0.001     (0)  
+   [14C]H4         0.000e+00   0.000e+00  -137.641  -137.640     0.001     (0)  
 [14C](4)      5.806e-16
    H[14C]O3-       4.690e-16   4.291e-16   -15.329   -15.367    -0.039     (0)  
    [14C]O2         9.759e-17   9.775e-17   -16.011   -16.010     0.001     (0)  
    CaH[14C]O3+     9.904e-18   9.085e-18   -17.004   -17.042    -0.037     (0)  
-   H[14C][18O]O2-   9.357e-19   8.561e-19   -18.029   -18.067    -0.039     (0)  
-   H[14C]O[18O]O-   9.357e-19   8.561e-19   -18.029   -18.067    -0.039     (0)  
    H[14C]O2[18O]-   9.357e-19   8.561e-19   -18.029   -18.067    -0.039     (0)  
+   H[14C]O[18O]O-   9.357e-19   8.561e-19   -18.029   -18.067    -0.039     (0)  
+   H[14C][18O]O2-   9.357e-19   8.561e-19   -18.029   -18.067    -0.039     (0)  
    Ca[14C]O3       5.429e-19   5.438e-19   -18.265   -18.265     0.001     (0)  
    [14C]O[18O]     4.058e-19   4.065e-19   -18.392   -18.391     0.001     (0)  
    [14C]O3-2       2.785e-19   1.951e-19   -18.555   -18.710    -0.155     (0)  
    CaH[14C]O2[18O]+   1.976e-20   1.813e-20   -19.704   -19.742    -0.037     (0)  
-   CaH[14C][18O]O2+   1.976e-20   1.813e-20   -19.704   -19.742    -0.037     (0)  
    CaH[14C]O[18O]O+   1.976e-20   1.813e-20   -19.704   -19.742    -0.037     (0)  
+   CaH[14C][18O]O2+   1.976e-20   1.813e-20   -19.704   -19.742    -0.037     (0)  
    Ca[14C]O2[18O]   3.250e-21   3.255e-21   -20.488   -20.487     0.001     (0)  
+   H[14C]O[18O]2-   1.867e-21   1.708e-21   -20.729   -20.768    -0.039     (0)  
    H[14C][18O]2O-   1.867e-21   1.708e-21   -20.729   -20.768    -0.039     (0)  
    H[14C][18O]O[18O]-   1.867e-21   1.708e-21   -20.729   -20.768    -0.039     (0)  
-   H[14C]O[18O]2-   1.867e-21   1.708e-21   -20.729   -20.768    -0.039     (0)  
    [14C]O2[18O]-2   1.667e-21   1.168e-21   -20.778   -20.933    -0.155     (0)  
 [18O](-2)     1.109e-01
    H2[18O]         1.108e-01   1.991e-03    -0.955    -2.701    -1.746     (0)  
    HCO2[18O]-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
-   HC[18O]O2-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    HCO[18O]O-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
+   HC[18O]O2-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-[18O](0)      1.656e-15
-   O[18O]          1.653e-15   1.655e-15   -14.782   -14.781     0.001     (0)  
-   [18O]2          1.649e-18   1.651e-18   -17.783   -17.782     0.001     (0)  
+   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+[18O](0)      3.394e-16
+   O[18O]          3.387e-16   3.393e-16   -15.470   -15.469     0.001     (0)  
+   [18O]2          3.379e-19   3.384e-19   -18.471   -18.471     0.001     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
   [13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
-  [13C]H4(g)     -125.10   -127.96   -2.86  [13C]H4
+  [13C]H4(g)     -123.73   -126.59   -2.86  [13C]H4
   [13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
   [13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
   [14C][18O]2(g)  -19.91    -21.41   -1.50  [14C][18O]2
-  [14C]H4(g)     -136.16   -139.02   -2.86  [14C]H4
+  [14C]H4(g)     -134.78   -137.64   -2.86  [14C]H4
   [14C]O2(g)      -14.54    -16.01   -1.47  [14C]O2
   [14C]O[18O](g)  -16.92    -18.71   -1.79  [14C]O[18O]
-  [18O]2(g)       -15.49    -17.78   -2.29  [18O]2
+  [18O]2(g)       -16.18    -18.47   -2.29  [18O]2
   C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
   Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
   Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
@@ -47532,14 +47493,14 @@ O(0)          8.316e-13
   CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
   CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
   Calcite          -0.01     -8.49   -8.48  CaCO3
-  CH4(g)         -123.15   -126.01   -2.86  CH4
+  CH4(g)         -121.77   -124.63   -2.86  CH4
   CO2(g)           -1.53     -3.00   -1.47  CO2
   CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-  H2(g)           -36.85    -40.00   -3.15  H2
+  H2(g)           -36.51    -39.66   -3.15  H2
   H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
   H2O(g)           -1.51     -0.00    1.51  H2O
-  O2(g)            -9.49    -12.38   -2.89  O2
-  O[18O](g)       -12.19    -15.08   -2.89  O[18O]
+  O2(g)           -10.18    -13.07   -2.89  O2
+  O[18O](g)       -12.88    -15.77   -2.89  O[18O]
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -47629,12 +47590,12 @@ Calcite                                     3.56e-02
 
 Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
 Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
-Alpha 18O O2(aq)/H2O(l)                           1   -2.2677e-09             0
+Alpha 18O O2(aq)/H2O(l)                           1   -2.2893e-09             0
 Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1   -2.2204e-12             0
+Alpha 18O HCO3-/H2O(l)                            1   -2.7756e-12             0
 Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
 Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1   -1.8284e-09             0
+Alpha 18O CO3-2/H2O(l)                            1    -1.803e-09             0
 Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
 Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
 Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
@@ -47654,14 +47615,14 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.989      Charge balance
-                                       pe  =  11.436      Adjusted to redox equilibrium
+                                       pe  =  11.262      Adjusted to redox equilibrium
                         Activity of water  =   0.998
                  Ionic strength (mol/kgw)  =   7.138e-03
                        Mass of water (kg)  =   9.971e-01
                  Total alkalinity (eq/kg)  =   4.902e-03
                        Total CO2 (mol/kg)  =   5.840e-03
-                         Temperature (�C)  =  25.00
-                  Electrical balance (eq)  =   3.530e-13
+                         Temperature (°C)  =  25.00
+                  Electrical balance (eq)  =   1.821e-13
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
                                Iterations  =   2
                                   Total H  = 1.110126e+02
@@ -47670,20 +47631,20 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm�/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
    H3O+            1.111e-07   1.027e-07    -6.954    -6.989    -0.034      0.00
    OH-             1.063e-07   9.713e-08    -6.973    -7.013    -0.039     (0)  
    H2O             5.556e+01   9.980e-01     1.745    -0.001     0.000     18.07
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -125.996  -125.995     0.001     (0)  
+   CH4             0.000e+00   0.000e+00  -124.605  -124.604     0.001     (0)  
 C(4)          5.840e-03
    HCO3-           4.704e-03   4.303e-03    -2.328    -2.366    -0.039     (0)  
    CO2             9.958e-04   9.974e-04    -3.002    -3.001     0.001     (0)  
    CaHCO3+         9.932e-05   9.111e-05    -4.003    -4.040    -0.037     (0)  
    HCO2[18O]-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
-   HC[18O]O2-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    HCO[18O]O-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
+   HC[18O]O2-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    CaCO3           5.461e-06   5.470e-06    -5.263    -5.262     0.001     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CO3-2           2.801e-06   1.962e-06    -5.553    -5.707    -0.155     (0)  
@@ -47691,9 +47652,9 @@ C(4)          5.840e-03
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-   HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HCO[18O]2-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HC[18O]2O-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
+   HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    CO2[18O]-2      1.677e-08   1.175e-08    -7.776    -7.930    -0.155     (0)  
 Ca            2.451e-03
    Ca+2            2.345e-03   1.659e-03    -2.630    -2.780    -0.150     (0)  
@@ -47701,81 +47662,81 @@ Ca            2.451e-03
    CaCO3           5.461e-06   5.470e-06    -5.263    -5.262     0.001     (0)  
    CaH[13C]O3+     1.109e-06   1.017e-06    -5.955    -5.993    -0.037     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    Ca[13C]O3       6.086e-08   6.096e-08    -7.216    -7.215     0.001     (0)  
    CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-H(0)          2.013e-40
-   H2              1.006e-40   1.008e-40   -39.997   -39.997     0.001     (0)  
-O(0)          8.192e-13
-   O2              4.080e-13   4.086e-13   -12.389   -12.389     0.001     (0)  
-   O[18O]          1.628e-15   1.631e-15   -14.788   -14.788     0.001     (0)  
+H(0)          4.483e-40
+   H2              2.242e-40   2.245e-40   -39.649   -39.649     0.001     (0)  
+O(0)          1.651e-13
+   O2              8.222e-14   8.235e-14   -13.085   -13.084     0.001     (0)  
+   O[18O]          3.281e-16   3.286e-16   -15.484   -15.483     0.001     (0)  
 [13C](-4)     0.000e+00
-   [13C]H4         0.000e+00   0.000e+00  -127.952  -127.951     0.001     (0)  
+   [13C]H4         0.000e+00   0.000e+00  -126.561  -126.560     0.001     (0)  
 [13C](4)      6.509e-05
    H[13C]O3-       5.250e-05   4.803e-05    -4.280    -4.318    -0.039     (0)  
    [13C]O2         1.102e-05   1.104e-05    -4.958    -4.957     0.001     (0)  
    CaH[13C]O3+     1.109e-06   1.017e-06    -5.955    -5.993    -0.037     (0)  
    H[13C]O2[18O]-   1.047e-07   9.583e-08    -6.980    -7.019    -0.039     (0)  
-   H[13C][18O]O2-   1.047e-07   9.583e-08    -6.980    -7.019    -0.039     (0)  
    H[13C]O[18O]O-   1.047e-07   9.583e-08    -6.980    -7.019    -0.039     (0)  
+   H[13C][18O]O2-   1.047e-07   9.583e-08    -6.980    -7.019    -0.039     (0)  
    Ca[13C]O3       6.086e-08   6.096e-08    -7.216    -7.215     0.001     (0)  
    [13C]O[18O]     4.582e-08   4.590e-08    -7.339    -7.338     0.001     (0)  
    [13C]O3-2       3.122e-08   2.187e-08    -7.506    -7.660    -0.155     (0)  
+   CaH[13C]O2[18O]+   2.212e-09   2.029e-09    -8.655    -8.693    -0.037     (0)  
    CaH[13C]O[18O]O+   2.212e-09   2.029e-09    -8.655    -8.693    -0.037     (0)  
    CaH[13C][18O]O2+   2.212e-09   2.029e-09    -8.655    -8.693    -0.037     (0)  
-   CaH[13C]O2[18O]+   2.212e-09   2.029e-09    -8.655    -8.693    -0.037     (0)  
    Ca[13C]O2[18O]   3.643e-10   3.649e-10    -9.439    -9.438     0.001     (0)  
-   H[13C][18O]O[18O]-   2.090e-10   1.912e-10    -9.680    -9.719    -0.039     (0)  
-   H[13C][18O]2O-   2.090e-10   1.912e-10    -9.680    -9.719    -0.039     (0)  
    H[13C]O[18O]2-   2.090e-10   1.912e-10    -9.680    -9.719    -0.039     (0)  
+   H[13C][18O]2O-   2.090e-10   1.912e-10    -9.680    -9.719    -0.039     (0)  
+   H[13C][18O]O[18O]-   2.090e-10   1.912e-10    -9.680    -9.719    -0.039     (0)  
    [13C]O2[18O]-2   1.869e-10   1.309e-10    -9.728    -9.883    -0.155     (0)  
 [14C](-4)     0.000e+00
-   [14C]H4         0.000e+00   0.000e+00  -139.010  -139.009     0.001     (0)  
+   [14C]H4         0.000e+00   0.000e+00  -137.619  -137.618     0.001     (0)  
 [14C](4)      5.736e-16
    H[14C]O3-       4.633e-16   4.239e-16   -15.334   -15.373    -0.039     (0)  
    [14C]O2         9.641e-17   9.657e-17   -16.016   -16.015     0.001     (0)  
    CaH[14C]O3+     9.784e-18   8.975e-18   -17.009   -17.047    -0.037     (0)  
-   H[14C][18O]O2-   9.244e-19   8.457e-19   -18.034   -18.073    -0.039     (0)  
-   H[14C]O[18O]O-   9.244e-19   8.457e-19   -18.034   -18.073    -0.039     (0)  
    H[14C]O2[18O]-   9.244e-19   8.457e-19   -18.034   -18.073    -0.039     (0)  
+   H[14C]O[18O]O-   9.244e-19   8.457e-19   -18.034   -18.073    -0.039     (0)  
+   H[14C][18O]O2-   9.244e-19   8.457e-19   -18.034   -18.073    -0.039     (0)  
    Ca[14C]O3       5.364e-19   5.372e-19   -18.271   -18.270     0.001     (0)  
    [14C]O[18O]     4.009e-19   4.016e-19   -18.397   -18.396     0.001     (0)  
    [14C]O3-2       2.751e-19   1.928e-19   -18.560   -18.715    -0.155     (0)  
    CaH[14C]O2[18O]+   1.952e-20   1.791e-20   -19.709   -19.747    -0.037     (0)  
-   CaH[14C][18O]O2+   1.952e-20   1.791e-20   -19.709   -19.747    -0.037     (0)  
    CaH[14C]O[18O]O+   1.952e-20   1.791e-20   -19.709   -19.747    -0.037     (0)  
+   CaH[14C][18O]O2+   1.952e-20   1.791e-20   -19.709   -19.747    -0.037     (0)  
    Ca[14C]O2[18O]   3.210e-21   3.216e-21   -20.493   -20.493     0.001     (0)  
-   H[14C][18O]O[18O]-   1.844e-21   1.687e-21   -20.734   -20.773    -0.039     (0)  
    H[14C]O[18O]2-   1.844e-21   1.687e-21   -20.734   -20.773    -0.039     (0)  
    H[14C][18O]2O-   1.844e-21   1.687e-21   -20.734   -20.773    -0.039     (0)  
+   H[14C][18O]O[18O]-   1.844e-21   1.687e-21   -20.734   -20.773    -0.039     (0)  
    [14C]O2[18O]-2   1.647e-21   1.154e-21   -20.783   -20.938    -0.155     (0)  
 [18O](-2)     1.109e-01
    H2[18O]         1.108e-01   1.991e-03    -0.955    -2.701    -1.746     (0)  
    HCO2[18O]-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
-   HC[18O]O2-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    HCO[18O]O-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
+   HC[18O]O2-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-[18O](0)      1.631e-15
-   O[18O]          1.628e-15   1.631e-15   -14.788   -14.788     0.001     (0)  
-   [18O]2          1.624e-18   1.627e-18   -17.789   -17.789     0.001     (0)  
+[18O](0)      3.287e-16
+   O[18O]          3.281e-16   3.286e-16   -15.484   -15.483     0.001     (0)  
+   [18O]2          3.273e-19   3.278e-19   -18.485   -18.484     0.001     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
   [13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
-  [13C]H4(g)     -125.09   -127.95   -2.86  [13C]H4
+  [13C]H4(g)     -123.70   -126.56   -2.86  [13C]H4
   [13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
   [13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
   [14C][18O]2(g)  -19.91    -21.42   -1.50  [14C][18O]2
-  [14C]H4(g)     -136.15   -139.01   -2.86  [14C]H4
+  [14C]H4(g)     -134.76   -137.62   -2.86  [14C]H4
   [14C]O2(g)      -14.55    -16.02   -1.47  [14C]O2
   [14C]O[18O](g)  -16.93    -18.72   -1.79  [14C]O[18O]
-  [18O]2(g)       -15.50    -17.79   -2.29  [18O]2
+  [18O]2(g)       -16.19    -18.48   -2.29  [18O]2
   C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
   Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
   Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
@@ -47789,14 +47750,14 @@ O(0)          8.192e-13
   CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
   CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
   Calcite          -0.01     -8.49   -8.48  CaCO3
-  CH4(g)         -123.14   -126.00   -2.86  CH4
+  CH4(g)         -121.74   -124.60   -2.86  CH4
   CO2(g)           -1.53     -3.00   -1.47  CO2
   CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-  H2(g)           -36.85    -40.00   -3.15  H2
+  H2(g)           -36.50    -39.65   -3.15  H2
   H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
   H2O(g)           -1.51     -0.00    1.51  H2O
-  O2(g)            -9.50    -12.39   -2.89  O2
-  O[18O](g)       -12.20    -15.09   -2.89  O[18O]
+  O2(g)           -10.19    -13.08   -2.89  O2
+  O[18O](g)       -12.89    -15.78   -2.89  O[18O]
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -47886,12 +47847,12 @@ Calcite                                     3.61e-02
 
 Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
 Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
-Alpha 18O O2(aq)/H2O(l)                           1   -2.2441e-09             0
+Alpha 18O O2(aq)/H2O(l)                           1   -2.2639e-09             0
 Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1   -2.4425e-12             0
+Alpha 18O HCO3-/H2O(l)                            1   -1.7764e-12             0
 Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
 Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1    -1.675e-09             0
+Alpha 18O CO3-2/H2O(l)                            1   -1.5761e-09             0
 Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
 Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
 Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
@@ -47911,14 +47872,14 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.989      Charge balance
-                                       pe  =  11.435      Adjusted to redox equilibrium
+                                       pe  =  11.267      Adjusted to redox equilibrium
                         Activity of water  =   0.998
                  Ionic strength (mol/kgw)  =   7.138e-03
                        Mass of water (kg)  =   9.971e-01
                  Total alkalinity (eq/kg)  =   4.902e-03
                        Total CO2 (mol/kg)  =   5.840e-03
-                         Temperature (�C)  =  25.00
-                  Electrical balance (eq)  =   3.530e-13
+                         Temperature (°C)  =  25.00
+                  Electrical balance (eq)  =   1.821e-13
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
                                Iterations  =   2
                                   Total H  = 1.110126e+02
@@ -47927,30 +47888,30 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm�/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
    H3O+            1.111e-07   1.027e-07    -6.954    -6.989    -0.034      0.00
    OH-             1.063e-07   9.713e-08    -6.973    -7.013    -0.039     (0)  
    H2O             5.556e+01   9.980e-01     1.745    -0.001     0.000     18.07
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -125.990  -125.990     0.001     (0)  
+   CH4             0.000e+00   0.000e+00  -124.651  -124.650     0.001     (0)  
 C(4)          5.840e-03
    HCO3-           4.704e-03   4.303e-03    -2.328    -2.366    -0.039     (0)  
    CO2             9.958e-04   9.974e-04    -3.002    -3.001     0.001     (0)  
    CaHCO3+         9.932e-05   9.111e-05    -4.003    -4.040    -0.037     (0)  
-   HC[18O]O2-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    HCO2[18O]-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
+   HCO[18O]O-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
+   HC[18O]O2-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    CaCO3           5.461e-06   5.470e-06    -5.263    -5.262     0.001     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CO3-2           2.801e-06   1.962e-06    -5.553    -5.707    -0.155     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-   HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HCO[18O]2-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HC[18O]2O-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
+   HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    CO2[18O]-2      1.677e-08   1.175e-08    -7.776    -7.930    -0.155     (0)  
 Ca            2.451e-03
    Ca+2            2.345e-03   1.659e-03    -2.630    -2.780    -0.150     (0)  
@@ -47958,50 +47919,50 @@ Ca            2.451e-03
    CaCO3           5.461e-06   5.470e-06    -5.263    -5.262     0.001     (0)  
    CaH[13C]O3+     1.109e-06   1.017e-06    -5.955    -5.993    -0.037     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    Ca[13C]O3       6.086e-08   6.096e-08    -7.216    -7.215     0.001     (0)  
    CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-H(0)          2.019e-40
-   H2              1.010e-40   1.011e-40   -39.996   -39.995     0.001     (0)  
-O(0)          8.138e-13
-   O2              4.053e-13   4.059e-13   -12.392   -12.392     0.001     (0)  
-   O[18O]          1.617e-15   1.620e-15   -14.791   -14.791     0.001     (0)  
+H(0)          4.366e-40
+   H2              2.183e-40   2.187e-40   -39.661   -39.660     0.001     (0)  
+O(0)          1.740e-13
+   O2              8.668e-14   8.682e-14   -13.062   -13.061     0.001     (0)  
+   O[18O]          3.459e-16   3.464e-16   -15.461   -15.460     0.001     (0)  
 [13C](-4)     0.000e+00
-   [13C]H4         0.000e+00   0.000e+00  -127.946  -127.946     0.001     (0)  
+   [13C]H4         0.000e+00   0.000e+00  -126.607  -126.606     0.001     (0)  
 [13C](4)      6.509e-05
    H[13C]O3-       5.250e-05   4.803e-05    -4.280    -4.318    -0.039     (0)  
    [13C]O2         1.102e-05   1.104e-05    -4.958    -4.957     0.001     (0)  
    CaH[13C]O3+     1.109e-06   1.017e-06    -5.955    -5.993    -0.037     (0)  
-   H[13C][18O]O2-   1.047e-07   9.583e-08    -6.980    -7.018    -0.039     (0)  
-   H[13C]O[18O]O-   1.047e-07   9.583e-08    -6.980    -7.018    -0.039     (0)  
    H[13C]O2[18O]-   1.047e-07   9.583e-08    -6.980    -7.018    -0.039     (0)  
+   H[13C]O[18O]O-   1.047e-07   9.583e-08    -6.980    -7.018    -0.039     (0)  
+   H[13C][18O]O2-   1.047e-07   9.583e-08    -6.980    -7.018    -0.039     (0)  
    Ca[13C]O3       6.086e-08   6.096e-08    -7.216    -7.215     0.001     (0)  
    [13C]O[18O]     4.582e-08   4.590e-08    -7.339    -7.338     0.001     (0)  
    [13C]O3-2       3.122e-08   2.187e-08    -7.506    -7.660    -0.155     (0)  
-   CaH[13C][18O]O2+   2.212e-09   2.029e-09    -8.655    -8.693    -0.037     (0)  
    CaH[13C]O2[18O]+   2.212e-09   2.029e-09    -8.655    -8.693    -0.037     (0)  
    CaH[13C]O[18O]O+   2.212e-09   2.029e-09    -8.655    -8.693    -0.037     (0)  
+   CaH[13C][18O]O2+   2.212e-09   2.029e-09    -8.655    -8.693    -0.037     (0)  
    Ca[13C]O2[18O]   3.643e-10   3.649e-10    -9.439    -9.438     0.001     (0)  
-   H[13C][18O]O[18O]-   2.090e-10   1.912e-10    -9.680    -9.719    -0.039     (0)  
-   H[13C][18O]2O-   2.090e-10   1.912e-10    -9.680    -9.719    -0.039     (0)  
    H[13C]O[18O]2-   2.090e-10   1.912e-10    -9.680    -9.719    -0.039     (0)  
+   H[13C][18O]2O-   2.090e-10   1.912e-10    -9.680    -9.719    -0.039     (0)  
+   H[13C][18O]O[18O]-   2.090e-10   1.912e-10    -9.680    -9.719    -0.039     (0)  
    [13C]O2[18O]-2   1.869e-10   1.309e-10    -9.728    -9.883    -0.155     (0)  
 [14C](-4)     0.000e+00
-   [14C]H4         0.000e+00   0.000e+00  -139.009  -139.009     0.001     (0)  
+   [14C]H4         0.000e+00   0.000e+00  -137.670  -137.669     0.001     (0)  
 [14C](4)      5.667e-16
    H[14C]O3-       4.578e-16   4.188e-16   -15.339   -15.378    -0.039     (0)  
    [14C]O2         9.526e-17   9.541e-17   -16.021   -16.020     0.001     (0)  
    CaH[14C]O3+     9.667e-18   8.868e-18   -17.015   -17.052    -0.037     (0)  
-   H[14C][18O]O2-   9.134e-19   8.356e-19   -18.039   -18.078    -0.039     (0)  
-   H[14C]O[18O]O-   9.134e-19   8.356e-19   -18.039   -18.078    -0.039     (0)  
    H[14C]O2[18O]-   9.134e-19   8.356e-19   -18.039   -18.078    -0.039     (0)  
+   H[14C]O[18O]O-   9.134e-19   8.356e-19   -18.039   -18.078    -0.039     (0)  
+   H[14C][18O]O2-   9.134e-19   8.356e-19   -18.039   -18.078    -0.039     (0)  
    Ca[14C]O3       5.300e-19   5.308e-19   -18.276   -18.275     0.001     (0)  
    [14C]O[18O]     3.961e-19   3.968e-19   -18.402   -18.401     0.001     (0)  
    [14C]O3-2       2.719e-19   1.905e-19   -18.566   -18.720    -0.155     (0)  
    CaH[14C]O2[18O]+   1.929e-20   1.769e-20   -19.715   -19.752    -0.037     (0)  
-   CaH[14C][18O]O2+   1.929e-20   1.769e-20   -19.715   -19.752    -0.037     (0)  
    CaH[14C]O[18O]O+   1.929e-20   1.769e-20   -19.715   -19.752    -0.037     (0)  
+   CaH[14C][18O]O2+   1.929e-20   1.769e-20   -19.715   -19.752    -0.037     (0)  
    Ca[14C]O2[18O]   3.172e-21   3.177e-21   -20.499   -20.498     0.001     (0)  
    H[14C]O[18O]2-   1.822e-21   1.667e-21   -20.739   -20.778    -0.039     (0)  
    H[14C][18O]2O-   1.822e-21   1.667e-21   -20.739   -20.778    -0.039     (0)  
@@ -48010,29 +47971,29 @@ O(0)          8.138e-13
 [18O](-2)     1.109e-01
    H2[18O]         1.108e-01   1.991e-03    -0.955    -2.701    -1.746     (0)  
    HCO2[18O]-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
-   HC[18O]O2-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    HCO[18O]O-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
+   HC[18O]O2-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-[18O](0)      1.620e-15
-   O[18O]          1.617e-15   1.620e-15   -14.791   -14.791     0.001     (0)  
-   [18O]2          1.613e-18   1.616e-18   -17.792   -17.792     0.001     (0)  
+   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+[18O](0)      3.466e-16
+   O[18O]          3.459e-16   3.464e-16   -15.461   -15.460     0.001     (0)  
+   [18O]2          3.450e-19   3.456e-19   -18.462   -18.461     0.001     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
   [13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
-  [13C]H4(g)     -125.09   -127.95   -2.86  [13C]H4
+  [13C]H4(g)     -123.75   -126.61   -2.86  [13C]H4
   [13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
   [13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
   [14C][18O]2(g)  -19.92    -21.42   -1.50  [14C][18O]2
-  [14C]H4(g)     -136.15   -139.01   -2.86  [14C]H4
+  [14C]H4(g)     -134.81   -137.67   -2.86  [14C]H4
   [14C]O2(g)      -14.55    -16.02   -1.47  [14C]O2
   [14C]O[18O](g)  -16.93    -18.72   -1.79  [14C]O[18O]
-  [18O]2(g)       -15.50    -17.79   -2.29  [18O]2
+  [18O]2(g)       -16.17    -18.46   -2.29  [18O]2
   C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
   Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
   Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
@@ -48046,14 +48007,14 @@ O(0)          8.138e-13
   CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
   CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
   Calcite          -0.01     -8.49   -8.48  CaCO3
-  CH4(g)         -123.13   -125.99   -2.86  CH4
+  CH4(g)         -121.79   -124.65   -2.86  CH4
   CO2(g)           -1.53     -3.00   -1.47  CO2
   CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-  H2(g)           -36.85    -40.00   -3.15  H2
+  H2(g)           -36.51    -39.66   -3.15  H2
   H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
   H2O(g)           -1.51     -0.00    1.51  H2O
-  O2(g)            -9.50    -12.39   -2.89  O2
-  O[18O](g)       -12.20    -15.09   -2.89  O[18O]
+  O2(g)           -10.17    -13.06   -2.89  O2
+  O[18O](g)       -12.87    -15.76   -2.89  O[18O]
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -48133,7 +48094,7 @@ Calcite                                     3.66e-02
      R(14C) CO3-2        	 9.59079e-14	         8.1562  pmc       
      R(18O) Calcite      	 2.05264e-03	          23.66  permil    
      R(13C) Calcite      	 1.11842e-02	        0.35394  permil    
-     R(14C) Calcite      	 9.65652e-14	         8.2121  pmc       
+     R(14C) Calcite      	 9.65651e-14	         8.2121  pmc       
 
 --------------------------------Isotope Alphas---------------------------------
 
@@ -48143,12 +48104,12 @@ Calcite                                     3.66e-02
 
 Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
 Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
-Alpha 18O O2(aq)/H2O(l)                           1   -2.2495e-09             0
+Alpha 18O O2(aq)/H2O(l)                           1   -2.2373e-09             0
 Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1   -7.2164e-12             0
+Alpha 18O HCO3-/H2O(l)                            1   -3.2196e-12             0
 Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
 Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1   -1.8173e-09             0
+Alpha 18O CO3-2/H2O(l)                            1   -1.7204e-09             0
 Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
 Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
 Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
@@ -48168,14 +48129,14 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.989      Charge balance
-                                       pe  =  11.429      Adjusted to redox equilibrium
+                                       pe  =  11.237      Adjusted to redox equilibrium
                         Activity of water  =   0.998
                  Ionic strength (mol/kgw)  =   7.138e-03
                        Mass of water (kg)  =   9.971e-01
                  Total alkalinity (eq/kg)  =   4.902e-03
                        Total CO2 (mol/kg)  =   5.840e-03
-                         Temperature (�C)  =  25.00
-                  Electrical balance (eq)  =   3.530e-13
+                         Temperature (°C)  =  25.00
+                  Electrical balance (eq)  =   1.821e-13
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
                                Iterations  =   2
                                   Total H  = 1.110126e+02
@@ -48184,19 +48145,19 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm�/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
    H3O+            1.111e-07   1.027e-07    -6.954    -6.989    -0.034      0.00
    OH-             1.063e-07   9.713e-08    -6.973    -7.013    -0.039     (0)  
    H2O             5.556e+01   9.980e-01     1.745    -0.001     0.000     18.07
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -125.943  -125.943     0.001     (0)  
+   CH4             0.000e+00   0.000e+00  -124.405  -124.404     0.001     (0)  
 C(4)          5.840e-03
    HCO3-           4.704e-03   4.303e-03    -2.328    -2.366    -0.039     (0)  
    CO2             9.958e-04   9.974e-04    -3.002    -3.001     0.001     (0)  
    CaHCO3+         9.932e-05   9.111e-05    -4.003    -4.040    -0.037     (0)  
-   HCO[18O]O-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    HCO2[18O]-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
+   HCO[18O]O-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    HC[18O]O2-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    CaCO3           5.461e-06   5.470e-06    -5.263    -5.262     0.001     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
@@ -48205,9 +48166,9 @@ C(4)          5.840e-03
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-   HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HCO[18O]2-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HC[18O]2O-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
+   HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    CO2[18O]-2      1.677e-08   1.175e-08    -7.776    -7.930    -0.155     (0)  
 Ca            2.451e-03
    Ca+2            2.345e-03   1.659e-03    -2.630    -2.780    -0.150     (0)  
@@ -48215,23 +48176,23 @@ Ca            2.451e-03
    CaCO3           5.461e-06   5.470e-06    -5.263    -5.262     0.001     (0)  
    CaH[13C]O3+     1.109e-06   1.017e-06    -5.955    -5.993    -0.037     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    Ca[13C]O3       6.086e-08   6.096e-08    -7.216    -7.215     0.001     (0)  
    CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-H(0)          2.075e-40
-   H2              1.037e-40   1.039e-40   -39.984   -39.983     0.001     (0)  
-O(0)          7.710e-13
-   O2              3.839e-13   3.846e-13   -12.416   -12.415     0.001     (0)  
-   O[18O]          1.532e-15   1.535e-15   -14.815   -14.814     0.001     (0)  
+H(0)          5.029e-40
+   H2              2.515e-40   2.519e-40   -39.600   -39.599     0.001     (0)  
+O(0)          1.312e-13
+   O2              6.534e-14   6.544e-14   -13.185   -13.184     0.001     (0)  
+   O[18O]          2.607e-16   2.612e-16   -15.584   -15.583     0.001     (0)  
 [13C](-4)     0.000e+00
-   [13C]H4         0.000e+00   0.000e+00  -127.899  -127.899     0.001     (0)  
+   [13C]H4         0.000e+00   0.000e+00  -126.361  -126.360     0.001     (0)  
 [13C](4)      6.509e-05
    H[13C]O3-       5.250e-05   4.803e-05    -4.280    -4.318    -0.039     (0)  
    [13C]O2         1.102e-05   1.104e-05    -4.958    -4.957     0.001     (0)  
    CaH[13C]O3+     1.109e-06   1.017e-06    -5.955    -5.993    -0.037     (0)  
-   H[13C]O[18O]O-   1.047e-07   9.583e-08    -6.980    -7.018    -0.039     (0)  
    H[13C]O2[18O]-   1.047e-07   9.583e-08    -6.980    -7.018    -0.039     (0)  
+   H[13C]O[18O]O-   1.047e-07   9.583e-08    -6.980    -7.018    -0.039     (0)  
    H[13C][18O]O2-   1.047e-07   9.583e-08    -6.980    -7.018    -0.039     (0)  
    Ca[13C]O3       6.086e-08   6.096e-08    -7.216    -7.215     0.001     (0)  
    [13C]O[18O]     4.582e-08   4.590e-08    -7.339    -7.338     0.001     (0)  
@@ -48240,56 +48201,56 @@ O(0)          7.710e-13
    CaH[13C]O[18O]O+   2.212e-09   2.029e-09    -8.655    -8.693    -0.037     (0)  
    CaH[13C][18O]O2+   2.212e-09   2.029e-09    -8.655    -8.693    -0.037     (0)  
    Ca[13C]O2[18O]   3.643e-10   3.649e-10    -9.439    -9.438     0.001     (0)  
-   H[13C][18O]O[18O]-   2.090e-10   1.912e-10    -9.680    -9.719    -0.039     (0)  
-   H[13C][18O]2O-   2.090e-10   1.912e-10    -9.680    -9.719    -0.039     (0)  
    H[13C]O[18O]2-   2.090e-10   1.912e-10    -9.680    -9.719    -0.039     (0)  
+   H[13C][18O]2O-   2.090e-10   1.912e-10    -9.680    -9.719    -0.039     (0)  
+   H[13C][18O]O[18O]-   2.090e-10   1.912e-10    -9.680    -9.719    -0.039     (0)  
    [13C]O2[18O]-2   1.869e-10   1.309e-10    -9.728    -9.883    -0.155     (0)  
 [14C](-4)     0.000e+00
-   [14C]H4         0.000e+00   0.000e+00  -138.968  -138.967     0.001     (0)  
+   [14C]H4         0.000e+00   0.000e+00  -137.429  -137.429     0.001     (0)  
 [14C](4)      5.600e-16
    H[14C]O3-       4.524e-16   4.139e-16   -15.344   -15.383    -0.039     (0)  
    [14C]O2         9.414e-17   9.429e-17   -16.026   -16.026     0.001     (0)  
    CaH[14C]O3+     9.553e-18   8.763e-18   -17.020   -17.057    -0.037     (0)  
-   H[14C][18O]O2-   9.026e-19   8.258e-19   -18.044   -18.083    -0.039     (0)  
-   H[14C]O[18O]O-   9.026e-19   8.258e-19   -18.044   -18.083    -0.039     (0)  
    H[14C]O2[18O]-   9.026e-19   8.258e-19   -18.044   -18.083    -0.039     (0)  
+   H[14C]O[18O]O-   9.026e-19   8.258e-19   -18.044   -18.083    -0.039     (0)  
+   H[14C][18O]O2-   9.026e-19   8.258e-19   -18.044   -18.083    -0.039     (0)  
    Ca[14C]O3       5.237e-19   5.246e-19   -18.281   -18.280     0.001     (0)  
    [14C]O[18O]     3.914e-19   3.921e-19   -18.407   -18.407     0.001     (0)  
    [14C]O3-2       2.687e-19   1.882e-19   -18.571   -18.725    -0.155     (0)  
    CaH[14C]O2[18O]+   1.906e-20   1.748e-20   -19.720   -19.757    -0.037     (0)  
-   CaH[14C][18O]O2+   1.906e-20   1.748e-20   -19.720   -19.757    -0.037     (0)  
    CaH[14C]O[18O]O+   1.906e-20   1.748e-20   -19.720   -19.757    -0.037     (0)  
+   CaH[14C][18O]O2+   1.906e-20   1.748e-20   -19.720   -19.757    -0.037     (0)  
    Ca[14C]O2[18O]   3.135e-21   3.140e-21   -20.504   -20.503     0.001     (0)  
+   H[14C]O[18O]2-   1.801e-21   1.648e-21   -20.745   -20.783    -0.039     (0)  
    H[14C][18O]2O-   1.801e-21   1.648e-21   -20.745   -20.783    -0.039     (0)  
    H[14C][18O]O[18O]-   1.801e-21   1.648e-21   -20.745   -20.783    -0.039     (0)  
-   H[14C]O[18O]2-   1.801e-21   1.648e-21   -20.745   -20.783    -0.039     (0)  
    [14C]O2[18O]-2   1.608e-21   1.127e-21   -20.794   -20.948    -0.155     (0)  
 [18O](-2)     1.109e-01
    H2[18O]         1.108e-01   1.991e-03    -0.955    -2.701    -1.746     (0)  
    HCO2[18O]-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
-   HC[18O]O2-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    HCO[18O]O-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
+   HC[18O]O2-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-[18O](0)      1.535e-15
-   O[18O]          1.532e-15   1.535e-15   -14.815   -14.814     0.001     (0)  
-   [18O]2          1.528e-18   1.531e-18   -17.816   -17.815     0.001     (0)  
+[18O](0)      2.612e-16
+   O[18O]          2.607e-16   2.612e-16   -15.584   -15.583     0.001     (0)  
+   [18O]2          2.601e-19   2.605e-19   -18.585   -18.584     0.001     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
   [13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
-  [13C]H4(g)     -125.04   -127.90   -2.86  [13C]H4
+  [13C]H4(g)     -123.50   -126.36   -2.86  [13C]H4
   [13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
   [13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
   [14C][18O]2(g)  -19.92    -21.43   -1.50  [14C][18O]2
-  [14C]H4(g)     -136.11   -138.97   -2.86  [14C]H4
+  [14C]H4(g)     -134.57   -137.43   -2.86  [14C]H4
   [14C]O2(g)      -14.56    -16.03   -1.47  [14C]O2
   [14C]O[18O](g)  -16.94    -18.73   -1.79  [14C]O[18O]
-  [18O]2(g)       -15.52    -17.82   -2.29  [18O]2
+  [18O]2(g)       -16.29    -18.58   -2.29  [18O]2
   C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
   Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
   Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
@@ -48303,14 +48264,14 @@ O(0)          7.710e-13
   CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
   CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
   Calcite          -0.01     -8.49   -8.48  CaCO3
-  CH4(g)         -123.08   -125.94   -2.86  CH4
+  CH4(g)         -121.54   -124.40   -2.86  CH4
   CO2(g)           -1.53     -3.00   -1.47  CO2
   CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-  H2(g)           -36.83    -39.98   -3.15  H2
+  H2(g)           -36.45    -39.60   -3.15  H2
   H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
   H2O(g)           -1.51     -0.00    1.51  H2O
-  O2(g)            -9.52    -12.42   -2.89  O2
-  O[18O](g)       -12.22    -15.12   -2.89  O[18O]
+  O2(g)           -10.29    -13.18   -2.89  O2
+  O[18O](g)       -12.99    -15.88   -2.89  O[18O]
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -48384,7 +48345,7 @@ Calcite                                     3.71e-02
      R(18O) CO2(aq)      	 2.07917e-03	         36.887  permil    
      R(18O) HCO3-        	 1.99520e-03	        -4.9868  permil    
      R(13C) HCO3-        	 1.11623e-02	        -1.6035  permil    
-     R(14C) HCO3-        	 9.50629e-14	         8.0843  pmc       
+     R(14C) HCO3-        	 9.50628e-14	         8.0843  pmc       
      R(18O) CO3-2        	 1.99520e-03	        -4.9868  permil    
      R(13C) CO3-2        	 1.11463e-02	        -3.0363  permil    
      R(14C) CO3-2        	 9.47902e-14	         8.0612  pmc       
@@ -48400,12 +48361,12 @@ Calcite                                     3.71e-02
 
 Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
 Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
-Alpha 18O O2(aq)/H2O(l)                           1   -2.2871e-09             0
+Alpha 18O O2(aq)/H2O(l)                           1   -2.2734e-09             0
 Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1   -3.6637e-12             0
+Alpha 18O HCO3-/H2O(l)                            1   -2.5535e-12             0
 Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
 Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1   -1.7694e-09             0
+Alpha 18O CO3-2/H2O(l)                            1   -1.7387e-09             0
 Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
 Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
 Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
@@ -48425,14 +48386,14 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.989      Charge balance
-                                       pe  =  11.426      Adjusted to redox equilibrium
+                                       pe  =  11.233      Adjusted to redox equilibrium
                         Activity of water  =   0.998
                  Ionic strength (mol/kgw)  =   7.138e-03
                        Mass of water (kg)  =   9.971e-01
                  Total alkalinity (eq/kg)  =   4.902e-03
                        Total CO2 (mol/kg)  =   5.840e-03
-                         Temperature (�C)  =  25.00
-                  Electrical balance (eq)  =   3.530e-13
+                         Temperature (°C)  =  25.00
+                  Electrical balance (eq)  =   1.821e-13
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
                                Iterations  =   2
                                   Total H  = 1.110126e+02
@@ -48441,30 +48402,30 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm�/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
    H3O+            1.111e-07   1.027e-07    -6.954    -6.989    -0.034      0.00
    OH-             1.063e-07   9.713e-08    -6.973    -7.013    -0.039     (0)  
    H2O             5.556e+01   9.980e-01     1.745    -0.001     0.000     18.07
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -125.922  -125.922     0.001     (0)  
+   CH4             0.000e+00   0.000e+00  -124.378  -124.377     0.001     (0)  
 C(4)          5.840e-03
    HCO3-           4.704e-03   4.303e-03    -2.328    -2.366    -0.039     (0)  
    CO2             9.958e-04   9.974e-04    -3.002    -3.001     0.001     (0)  
    CaHCO3+         9.932e-05   9.111e-05    -4.003    -4.040    -0.037     (0)  
    HCO2[18O]-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
-   HC[18O]O2-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    HCO[18O]O-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
+   HC[18O]O2-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    CaCO3           5.461e-06   5.470e-06    -5.263    -5.262     0.001     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CO3-2           2.801e-06   1.962e-06    -5.553    -5.707    -0.155     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-   HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HCO[18O]2-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HC[18O]2O-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
+   HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    CO2[18O]-2      1.677e-08   1.175e-08    -7.776    -7.930    -0.155     (0)  
 Ca            2.451e-03
    Ca+2            2.345e-03   1.659e-03    -2.630    -2.780    -0.150     (0)  
@@ -48472,81 +48433,81 @@ Ca            2.451e-03
    CaCO3           5.461e-06   5.470e-06    -5.263    -5.262     0.001     (0)  
    CaH[13C]O3+     1.109e-06   1.017e-06    -5.955    -5.993    -0.037     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    Ca[13C]O3       6.086e-08   6.096e-08    -7.216    -7.215     0.001     (0)  
    CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-H(0)          2.100e-40
-   H2              1.050e-40   1.052e-40   -39.979   -39.978     0.001     (0)  
-O(0)          7.527e-13
-   O2              3.748e-13   3.755e-13   -12.426   -12.425     0.001     (0)  
-   O[18O]          1.496e-15   1.498e-15   -14.825   -14.824     0.001     (0)  
+H(0)          5.109e-40
+   H2              2.555e-40   2.559e-40   -39.593   -39.592     0.001     (0)  
+O(0)          1.271e-13
+   O2              6.331e-14   6.341e-14   -13.199   -13.198     0.001     (0)  
+   O[18O]          2.526e-16   2.530e-16   -15.598   -15.597     0.001     (0)  
 [13C](-4)     0.000e+00
-   [13C]H4         0.000e+00   0.000e+00  -127.878  -127.878     0.001     (0)  
+   [13C]H4         0.000e+00   0.000e+00  -126.334  -126.333     0.001     (0)  
 [13C](4)      6.509e-05
    H[13C]O3-       5.250e-05   4.803e-05    -4.280    -4.318    -0.039     (0)  
    [13C]O2         1.102e-05   1.104e-05    -4.958    -4.957     0.001     (0)  
    CaH[13C]O3+     1.109e-06   1.017e-06    -5.955    -5.993    -0.037     (0)  
    H[13C]O2[18O]-   1.048e-07   9.583e-08    -6.980    -7.018    -0.039     (0)  
-   H[13C][18O]O2-   1.048e-07   9.583e-08    -6.980    -7.018    -0.039     (0)  
    H[13C]O[18O]O-   1.048e-07   9.583e-08    -6.980    -7.018    -0.039     (0)  
+   H[13C][18O]O2-   1.048e-07   9.583e-08    -6.980    -7.018    -0.039     (0)  
    Ca[13C]O3       6.086e-08   6.096e-08    -7.216    -7.215     0.001     (0)  
    [13C]O[18O]     4.582e-08   4.590e-08    -7.339    -7.338     0.001     (0)  
    [13C]O3-2       3.122e-08   2.187e-08    -7.506    -7.660    -0.155     (0)  
+   CaH[13C]O2[18O]+   2.212e-09   2.029e-09    -8.655    -8.693    -0.037     (0)  
    CaH[13C]O[18O]O+   2.212e-09   2.029e-09    -8.655    -8.693    -0.037     (0)  
    CaH[13C][18O]O2+   2.212e-09   2.029e-09    -8.655    -8.693    -0.037     (0)  
-   CaH[13C]O2[18O]+   2.212e-09   2.029e-09    -8.655    -8.693    -0.037     (0)  
    Ca[13C]O2[18O]   3.643e-10   3.649e-10    -9.439    -9.438     0.001     (0)  
-   H[13C][18O]O[18O]-   2.090e-10   1.912e-10    -9.680    -9.718    -0.039     (0)  
-   H[13C][18O]2O-   2.090e-10   1.912e-10    -9.680    -9.718    -0.039     (0)  
    H[13C]O[18O]2-   2.090e-10   1.912e-10    -9.680    -9.718    -0.039     (0)  
+   H[13C][18O]2O-   2.090e-10   1.912e-10    -9.680    -9.718    -0.039     (0)  
+   H[13C][18O]O[18O]-   2.090e-10   1.912e-10    -9.680    -9.718    -0.039     (0)  
    [13C]O2[18O]-2   1.869e-10   1.309e-10    -9.728    -9.883    -0.155     (0)  
 [14C](-4)     0.000e+00
-   [14C]H4         0.000e+00   0.000e+00  -138.952  -138.951     0.001     (0)  
+   [14C]H4         0.000e+00   0.000e+00  -137.407  -137.406     0.001     (0)  
 [14C](4)      5.535e-16
    H[14C]O3-       4.471e-16   4.091e-16   -15.350   -15.388    -0.039     (0)  
    [14C]O2         9.304e-17   9.319e-17   -16.031   -16.031     0.001     (0)  
    CaH[14C]O3+     9.442e-18   8.661e-18   -17.025   -17.062    -0.037     (0)  
-   H[14C][18O]O2-   8.921e-19   8.162e-19   -18.050   -18.088    -0.039     (0)  
-   H[14C]O[18O]O-   8.921e-19   8.162e-19   -18.050   -18.088    -0.039     (0)  
    H[14C]O2[18O]-   8.921e-19   8.162e-19   -18.050   -18.088    -0.039     (0)  
+   H[14C]O[18O]O-   8.921e-19   8.162e-19   -18.050   -18.088    -0.039     (0)  
+   H[14C][18O]O2-   8.921e-19   8.162e-19   -18.050   -18.088    -0.039     (0)  
    Ca[14C]O3       5.176e-19   5.185e-19   -18.286   -18.285     0.001     (0)  
    [14C]O[18O]     3.869e-19   3.875e-19   -18.412   -18.412     0.001     (0)  
    [14C]O3-2       2.655e-19   1.860e-19   -18.576   -18.730    -0.155     (0)  
    CaH[14C]O2[18O]+   1.884e-20   1.728e-20   -19.725   -19.762    -0.037     (0)  
-   CaH[14C][18O]O2+   1.884e-20   1.728e-20   -19.725   -19.762    -0.037     (0)  
    CaH[14C]O[18O]O+   1.884e-20   1.728e-20   -19.725   -19.762    -0.037     (0)  
+   CaH[14C][18O]O2+   1.884e-20   1.728e-20   -19.725   -19.762    -0.037     (0)  
    Ca[14C]O2[18O]   3.098e-21   3.103e-21   -20.509   -20.508     0.001     (0)  
-   H[14C][18O]O[18O]-   1.780e-21   1.628e-21   -20.750   -20.788    -0.039     (0)  
    H[14C]O[18O]2-   1.780e-21   1.628e-21   -20.750   -20.788    -0.039     (0)  
    H[14C][18O]2O-   1.780e-21   1.628e-21   -20.750   -20.788    -0.039     (0)  
+   H[14C][18O]O[18O]-   1.780e-21   1.628e-21   -20.750   -20.788    -0.039     (0)  
    [14C]O2[18O]-2   1.589e-21   1.113e-21   -20.799   -20.953    -0.155     (0)  
 [18O](-2)     1.109e-01
    H2[18O]         1.108e-01   1.991e-03    -0.955    -2.701    -1.746     (0)  
    HCO2[18O]-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
-   HC[18O]O2-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    HCO[18O]O-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
+   HC[18O]O2-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-[18O](0)      1.499e-15
-   O[18O]          1.496e-15   1.498e-15   -14.825   -14.824     0.001     (0)  
-   [18O]2          1.492e-18   1.495e-18   -17.826   -17.825     0.001     (0)  
+   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+[18O](0)      2.531e-16
+   O[18O]          2.526e-16   2.530e-16   -15.598   -15.597     0.001     (0)  
+   [18O]2          2.520e-19   2.524e-19   -18.599   -18.598     0.001     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
   [13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
-  [13C]H4(g)     -125.02   -127.88   -2.86  [13C]H4
+  [13C]H4(g)     -123.47   -126.33   -2.86  [13C]H4
   [13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
   [13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
   [14C][18O]2(g)  -19.93    -21.43   -1.50  [14C][18O]2
-  [14C]H4(g)     -136.09   -138.95   -2.86  [14C]H4
+  [14C]H4(g)     -134.55   -137.41   -2.86  [14C]H4
   [14C]O2(g)      -14.56    -16.03   -1.47  [14C]O2
   [14C]O[18O](g)  -16.94    -18.73   -1.79  [14C]O[18O]
-  [18O]2(g)       -15.54    -17.83   -2.29  [18O]2
+  [18O]2(g)       -16.31    -18.60   -2.29  [18O]2
   C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
   Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
   Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
@@ -48560,14 +48521,14 @@ O(0)          7.527e-13
   CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
   CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
   Calcite          -0.01     -8.49   -8.48  CaCO3
-  CH4(g)         -123.06   -125.92   -2.86  CH4
+  CH4(g)         -121.52   -124.38   -2.86  CH4
   CO2(g)           -1.53     -3.00   -1.47  CO2
   CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-  H2(g)           -36.83    -39.98   -3.15  H2
+  H2(g)           -36.44    -39.59   -3.15  H2
   H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
   H2O(g)           -1.51     -0.00    1.51  H2O
-  O2(g)            -9.53    -12.43   -2.89  O2
-  O[18O](g)       -12.23    -15.13   -2.89  O[18O]
+  O2(g)           -10.31    -13.20   -2.89  O2
+  O[18O](g)       -13.01    -15.90   -2.89  O[18O]
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -48644,7 +48605,7 @@ Calcite                                     3.76e-02
      R(14C) HCO3-        	 9.39678e-14	         7.9912  pmc       
      R(18O) CO3-2        	 1.99520e-03	        -4.9867  permil    
      R(13C) CO3-2        	 1.11465e-02	        -3.0168  permil    
-     R(14C) CO3-2        	 9.36983e-14	         7.9683  pmc       
+     R(14C) CO3-2        	 9.36982e-14	         7.9683  pmc       
      R(18O) Calcite      	 2.05264e-03	          23.66  permil    
      R(13C) Calcite      	 1.11846e-02	         0.3935  permil    
      R(14C) Calcite      	 9.43404e-14	         8.0229  pmc       
@@ -48657,12 +48618,12 @@ Calcite                                     3.76e-02
 
 Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
 Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
-Alpha 18O O2(aq)/H2O(l)                           1   -2.2584e-09             0
+Alpha 18O O2(aq)/H2O(l)                           1   -2.2782e-09             0
 Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1   -4.5519e-12             0
+Alpha 18O HCO3-/H2O(l)                            1   -2.9976e-12             0
 Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
 Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1   -1.6552e-09             0
+Alpha 18O CO3-2/H2O(l)                            1   -1.6941e-09             0
 Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
 Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
 Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
@@ -48682,14 +48643,14 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.989      Charge balance
-                                       pe  =  11.422      Adjusted to redox equilibrium
+                                       pe  =  11.195      Adjusted to redox equilibrium
                         Activity of water  =   0.998
                  Ionic strength (mol/kgw)  =   7.138e-03
                        Mass of water (kg)  =   9.971e-01
                  Total alkalinity (eq/kg)  =   4.902e-03
                        Total CO2 (mol/kg)  =   5.840e-03
-                         Temperature (�C)  =  25.00
-                  Electrical balance (eq)  =   3.530e-13
+                         Temperature (°C)  =  25.00
+                  Electrical balance (eq)  =   1.821e-13
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
                                Iterations  =   2
                                   Total H  = 1.110126e+02
@@ -48698,20 +48659,20 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm�/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
    H3O+            1.111e-07   1.027e-07    -6.954    -6.989    -0.034      0.00
    OH-             1.063e-07   9.713e-08    -6.973    -7.013    -0.039     (0)  
    H2O             5.556e+01   9.980e-01     1.745    -0.001     0.000     18.07
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -125.886  -125.885     0.001     (0)  
+   CH4             0.000e+00   0.000e+00  -124.071  -124.071     0.001     (0)  
 C(4)          5.840e-03
    HCO3-           4.704e-03   4.303e-03    -2.328    -2.366    -0.039     (0)  
    CO2             9.958e-04   9.974e-04    -3.002    -3.001     0.001     (0)  
    CaHCO3+         9.932e-05   9.111e-05    -4.003    -4.040    -0.037     (0)  
-   HC[18O]O2-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    HCO2[18O]-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
+   HCO[18O]O-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
+   HC[18O]O2-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    CaCO3           5.461e-06   5.470e-06    -5.263    -5.262     0.001     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CO3-2           2.801e-06   1.962e-06    -5.553    -5.707    -0.155     (0)  
@@ -48719,9 +48680,9 @@ C(4)          5.840e-03
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-   HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HCO[18O]2-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HC[18O]2O-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
+   HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    CO2[18O]-2      1.677e-08   1.175e-08    -7.776    -7.930    -0.155     (0)  
 Ca            2.451e-03
    Ca+2            2.345e-03   1.659e-03    -2.630    -2.780    -0.150     (0)  
@@ -48729,50 +48690,50 @@ Ca            2.451e-03
    CaCO3           5.461e-06   5.470e-06    -5.263    -5.262     0.001     (0)  
    CaH[13C]O3+     1.109e-06   1.017e-06    -5.955    -5.993    -0.037     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    Ca[13C]O3       6.087e-08   6.097e-08    -7.216    -7.215     0.001     (0)  
    CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-H(0)          2.144e-40
-   H2              1.072e-40   1.074e-40   -39.970   -39.969     0.001     (0)  
-O(0)          7.219e-13
-   O2              3.595e-13   3.601e-13   -12.444   -12.444     0.001     (0)  
-   O[18O]          1.435e-15   1.437e-15   -14.843   -14.843     0.001     (0)  
+H(0)          6.094e-40
+   H2              3.047e-40   3.052e-40   -39.516   -39.515     0.001     (0)  
+O(0)          8.935e-14
+   O2              4.450e-14   4.457e-14   -13.352   -13.351     0.001     (0)  
+   O[18O]          1.776e-16   1.779e-16   -15.751   -15.750     0.001     (0)  
 [13C](-4)     0.000e+00
-   [13C]H4         0.000e+00   0.000e+00  -127.842  -127.841     0.001     (0)  
+   [13C]H4         0.000e+00   0.000e+00  -126.027  -126.027     0.001     (0)  
 [13C](4)      6.509e-05
    H[13C]O3-       5.250e-05   4.803e-05    -4.280    -4.318    -0.039     (0)  
    [13C]O2         1.102e-05   1.104e-05    -4.958    -4.957     0.001     (0)  
    CaH[13C]O3+     1.109e-06   1.017e-06    -5.955    -5.993    -0.037     (0)  
-   H[13C][18O]O2-   1.048e-07   9.584e-08    -6.980    -7.018    -0.039     (0)  
-   H[13C]O[18O]O-   1.048e-07   9.584e-08    -6.980    -7.018    -0.039     (0)  
    H[13C]O2[18O]-   1.048e-07   9.584e-08    -6.980    -7.018    -0.039     (0)  
+   H[13C]O[18O]O-   1.048e-07   9.584e-08    -6.980    -7.018    -0.039     (0)  
+   H[13C][18O]O2-   1.048e-07   9.584e-08    -6.980    -7.018    -0.039     (0)  
    Ca[13C]O3       6.087e-08   6.097e-08    -7.216    -7.215     0.001     (0)  
    [13C]O[18O]     4.582e-08   4.590e-08    -7.339    -7.338     0.001     (0)  
    [13C]O3-2       3.122e-08   2.187e-08    -7.506    -7.660    -0.155     (0)  
-   CaH[13C][18O]O2+   2.212e-09   2.029e-09    -8.655    -8.693    -0.037     (0)  
    CaH[13C]O2[18O]+   2.212e-09   2.029e-09    -8.655    -8.693    -0.037     (0)  
    CaH[13C]O[18O]O+   2.212e-09   2.029e-09    -8.655    -8.693    -0.037     (0)  
+   CaH[13C][18O]O2+   2.212e-09   2.029e-09    -8.655    -8.693    -0.037     (0)  
    Ca[13C]O2[18O]   3.643e-10   3.649e-10    -9.439    -9.438     0.001     (0)  
-   H[13C][18O]O[18O]-   2.090e-10   1.912e-10    -9.680    -9.718    -0.039     (0)  
-   H[13C][18O]2O-   2.090e-10   1.912e-10    -9.680    -9.718    -0.039     (0)  
    H[13C]O[18O]2-   2.090e-10   1.912e-10    -9.680    -9.718    -0.039     (0)  
+   H[13C][18O]2O-   2.090e-10   1.912e-10    -9.680    -9.718    -0.039     (0)  
+   H[13C][18O]O[18O]-   2.090e-10   1.912e-10    -9.680    -9.718    -0.039     (0)  
    [13C]O2[18O]-2   1.869e-10   1.309e-10    -9.728    -9.883    -0.155     (0)  
 [14C](-4)     0.000e+00
-   [14C]H4         0.000e+00   0.000e+00  -138.921  -138.920     0.001     (0)  
+   [14C]H4         0.000e+00   0.000e+00  -137.106  -137.105     0.001     (0)  
 [14C](4)      5.471e-16
    H[14C]O3-       4.420e-16   4.044e-16   -15.355   -15.393    -0.039     (0)  
    [14C]O2         9.197e-17   9.212e-17   -16.036   -16.036     0.001     (0)  
    CaH[14C]O3+     9.333e-18   8.562e-18   -17.030   -17.067    -0.037     (0)  
-   H[14C][18O]O2-   8.818e-19   8.068e-19   -18.055   -18.093    -0.039     (0)  
-   H[14C]O[18O]O-   8.818e-19   8.068e-19   -18.055   -18.093    -0.039     (0)  
    H[14C]O2[18O]-   8.818e-19   8.068e-19   -18.055   -18.093    -0.039     (0)  
+   H[14C]O[18O]O-   8.818e-19   8.068e-19   -18.055   -18.093    -0.039     (0)  
+   H[14C][18O]O2-   8.818e-19   8.068e-19   -18.055   -18.093    -0.039     (0)  
    Ca[14C]O3       5.116e-19   5.125e-19   -18.291   -18.290     0.001     (0)  
    [14C]O[18O]     3.824e-19   3.831e-19   -18.417   -18.417     0.001     (0)  
    [14C]O3-2       2.625e-19   1.839e-19   -18.581   -18.735    -0.155     (0)  
    CaH[14C]O2[18O]+   1.862e-20   1.708e-20   -19.730   -19.767    -0.037     (0)  
-   CaH[14C][18O]O2+   1.862e-20   1.708e-20   -19.730   -19.767    -0.037     (0)  
    CaH[14C]O[18O]O+   1.862e-20   1.708e-20   -19.730   -19.767    -0.037     (0)  
+   CaH[14C][18O]O2+   1.862e-20   1.708e-20   -19.730   -19.767    -0.037     (0)  
    Ca[14C]O2[18O]   3.063e-21   3.068e-21   -20.514   -20.513     0.001     (0)  
    H[14C]O[18O]2-   1.759e-21   1.610e-21   -20.755   -20.793    -0.039     (0)  
    H[14C][18O]2O-   1.759e-21   1.610e-21   -20.755   -20.793    -0.039     (0)  
@@ -48781,29 +48742,29 @@ O(0)          7.219e-13
 [18O](-2)     1.109e-01
    H2[18O]         1.108e-01   1.991e-03    -0.955    -2.701    -1.746     (0)  
    HCO2[18O]-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
-   HC[18O]O2-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    HCO[18O]O-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
+   HC[18O]O2-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-[18O](0)      1.438e-15
-   O[18O]          1.435e-15   1.437e-15   -14.843   -14.843     0.001     (0)  
-   [18O]2          1.431e-18   1.434e-18   -17.844   -17.844     0.001     (0)  
+[18O](0)      1.779e-16
+   O[18O]          1.776e-16   1.779e-16   -15.751   -15.750     0.001     (0)  
+   [18O]2          1.771e-19   1.774e-19   -18.752   -18.751     0.001     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
   [13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
-  [13C]H4(g)     -124.98   -127.84   -2.86  [13C]H4
+  [13C]H4(g)     -123.17   -126.03   -2.86  [13C]H4
   [13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
   [13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
   [14C][18O]2(g)  -19.93    -21.44   -1.50  [14C][18O]2
-  [14C]H4(g)     -136.06   -138.92   -2.86  [14C]H4
+  [14C]H4(g)     -134.25   -137.11   -2.86  [14C]H4
   [14C]O2(g)      -14.57    -16.04   -1.47  [14C]O2
   [14C]O[18O](g)  -16.95    -18.74   -1.79  [14C]O[18O]
-  [18O]2(g)       -15.55    -17.84   -2.29  [18O]2
+  [18O]2(g)       -16.46    -18.75   -2.29  [18O]2
   C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
   Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
   Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
@@ -48817,14 +48778,14 @@ O(0)          7.219e-13
   CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
   CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
   Calcite          -0.01     -8.49   -8.48  CaCO3
-  CH4(g)         -123.03   -125.89   -2.86  CH4
+  CH4(g)         -121.21   -124.07   -2.86  CH4
   CO2(g)           -1.53     -3.00   -1.47  CO2
   CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-  H2(g)           -36.82    -39.97   -3.15  H2
+  H2(g)           -36.37    -39.52   -3.15  H2
   H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
   H2O(g)           -1.51     -0.00    1.51  H2O
-  O2(g)            -9.55    -12.44   -2.89  O2
-  O[18O](g)       -12.25    -15.14   -2.89  O[18O]
+  O2(g)           -10.46    -13.35   -2.89  O2
+  O[18O](g)       -13.16    -16.05   -2.89  O[18O]
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -48914,12 +48875,12 @@ Calcite                                     3.81e-02
 
 Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
 Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
-Alpha 18O O2(aq)/H2O(l)                           1   -2.2299e-09             0
+Alpha 18O O2(aq)/H2O(l)                           1   -2.2484e-09             0
 Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1             0             0
+Alpha 18O HCO3-/H2O(l)                            1    1.5543e-12             0
 Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
 Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1   -1.7311e-09             0
+Alpha 18O CO3-2/H2O(l)                            1   -1.7013e-09             0
 Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
 Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
 Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
@@ -48939,14 +48900,14 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.989      Charge balance
-                                       pe  =  11.423      Adjusted to redox equilibrium
+                                       pe  =  11.192      Adjusted to redox equilibrium
                         Activity of water  =   0.998
                  Ionic strength (mol/kgw)  =   7.138e-03
                        Mass of water (kg)  =   9.971e-01
                  Total alkalinity (eq/kg)  =   4.902e-03
                        Total CO2 (mol/kg)  =   5.840e-03
-                         Temperature (�C)  =  25.00
-                  Electrical balance (eq)  =   3.530e-13
+                         Temperature (°C)  =  25.00
+                  Electrical balance (eq)  =   1.821e-13
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
                                Iterations  =   2
                                   Total H  = 1.110126e+02
@@ -48955,30 +48916,30 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm�/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
    H3O+            1.111e-07   1.027e-07    -6.954    -6.989    -0.034      0.00
    OH-             1.063e-07   9.713e-08    -6.973    -7.013    -0.039     (0)  
    H2O             5.556e+01   9.980e-01     1.745    -0.001     0.000     18.07
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -125.892  -125.891     0.001     (0)  
+   CH4             0.000e+00   0.000e+00  -124.047  -124.047     0.001     (0)  
 C(4)          5.840e-03
    HCO3-           4.703e-03   4.303e-03    -2.328    -2.366    -0.039     (0)  
    CO2             9.958e-04   9.974e-04    -3.002    -3.001     0.001     (0)  
    CaHCO3+         9.932e-05   9.111e-05    -4.003    -4.040    -0.037     (0)  
-   HCO[18O]O-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    HCO2[18O]-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
+   HCO[18O]O-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    HC[18O]O2-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    CaCO3           5.461e-06   5.470e-06    -5.263    -5.262     0.001     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CO3-2           2.801e-06   1.962e-06    -5.553    -5.707    -0.155     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-   HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HCO[18O]2-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HC[18O]2O-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
+   HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    CO2[18O]-2      1.677e-08   1.175e-08    -7.776    -7.930    -0.155     (0)  
 Ca            2.451e-03
    Ca+2            2.345e-03   1.659e-03    -2.630    -2.780    -0.150     (0)  
@@ -48986,23 +48947,23 @@ Ca            2.451e-03
    CaCO3           5.461e-06   5.470e-06    -5.263    -5.262     0.001     (0)  
    CaH[13C]O3+     1.109e-06   1.017e-06    -5.955    -5.993    -0.037     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    Ca[13C]O3       6.087e-08   6.097e-08    -7.216    -7.215     0.001     (0)  
    CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-H(0)          2.137e-40
-   H2              1.068e-40   1.070e-40   -39.971   -39.971     0.001     (0)  
-O(0)          7.267e-13
-   O2              3.619e-13   3.625e-13   -12.441   -12.441     0.001     (0)  
-   O[18O]          1.444e-15   1.447e-15   -14.840   -14.840     0.001     (0)  
+H(0)          6.180e-40
+   H2              3.090e-40   3.095e-40   -39.510   -39.509     0.001     (0)  
+O(0)          8.690e-14
+   O2              4.328e-14   4.335e-14   -13.364   -13.363     0.001     (0)  
+   O[18O]          1.727e-16   1.730e-16   -15.763   -15.762     0.001     (0)  
 [13C](-4)     0.000e+00
-   [13C]H4         0.000e+00   0.000e+00  -127.848  -127.847     0.001     (0)  
+   [13C]H4         0.000e+00   0.000e+00  -126.003  -126.003     0.001     (0)  
 [13C](4)      6.509e-05
    H[13C]O3-       5.250e-05   4.803e-05    -4.280    -4.318    -0.039     (0)  
    [13C]O2         1.102e-05   1.104e-05    -4.958    -4.957     0.001     (0)  
    CaH[13C]O3+     1.109e-06   1.017e-06    -5.955    -5.993    -0.037     (0)  
-   H[13C]O[18O]O-   1.048e-07   9.584e-08    -6.980    -7.018    -0.039     (0)  
    H[13C]O2[18O]-   1.048e-07   9.584e-08    -6.980    -7.018    -0.039     (0)  
+   H[13C]O[18O]O-   1.048e-07   9.584e-08    -6.980    -7.018    -0.039     (0)  
    H[13C][18O]O2-   1.048e-07   9.584e-08    -6.980    -7.018    -0.039     (0)  
    Ca[13C]O3       6.087e-08   6.097e-08    -7.216    -7.215     0.001     (0)  
    [13C]O[18O]     4.582e-08   4.590e-08    -7.339    -7.338     0.001     (0)  
@@ -49011,56 +48972,56 @@ O(0)          7.267e-13
    CaH[13C]O[18O]O+   2.212e-09   2.029e-09    -8.655    -8.693    -0.037     (0)  
    CaH[13C][18O]O2+   2.212e-09   2.029e-09    -8.655    -8.693    -0.037     (0)  
    Ca[13C]O2[18O]   3.643e-10   3.649e-10    -9.439    -9.438     0.001     (0)  
-   H[13C][18O]O[18O]-   2.090e-10   1.912e-10    -9.680    -9.718    -0.039     (0)  
-   H[13C][18O]2O-   2.090e-10   1.912e-10    -9.680    -9.718    -0.039     (0)  
    H[13C]O[18O]2-   2.090e-10   1.912e-10    -9.680    -9.718    -0.039     (0)  
+   H[13C][18O]2O-   2.090e-10   1.912e-10    -9.680    -9.718    -0.039     (0)  
+   H[13C][18O]O[18O]-   2.090e-10   1.912e-10    -9.680    -9.718    -0.039     (0)  
    [13C]O2[18O]-2   1.869e-10   1.309e-10    -9.728    -9.883    -0.155     (0)  
 [14C](-4)     0.000e+00
-   [14C]H4         0.000e+00   0.000e+00  -138.931  -138.931     0.001     (0)  
+   [14C]H4         0.000e+00   0.000e+00  -137.087  -137.086     0.001     (0)  
 [14C](4)      5.409e-16
    H[14C]O3-       4.369e-16   3.997e-16   -15.360   -15.398    -0.039     (0)  
    [14C]O2         9.092e-17   9.107e-17   -16.041   -16.041     0.001     (0)  
    CaH[14C]O3+     9.227e-18   8.464e-18   -17.035   -17.072    -0.037     (0)  
-   H[14C][18O]O2-   8.718e-19   7.976e-19   -18.060   -18.098    -0.039     (0)  
-   H[14C]O[18O]O-   8.718e-19   7.976e-19   -18.060   -18.098    -0.039     (0)  
    H[14C]O2[18O]-   8.718e-19   7.976e-19   -18.060   -18.098    -0.039     (0)  
+   H[14C]O[18O]O-   8.718e-19   7.976e-19   -18.060   -18.098    -0.039     (0)  
+   H[14C][18O]O2-   8.718e-19   7.976e-19   -18.060   -18.098    -0.039     (0)  
    Ca[14C]O3       5.058e-19   5.067e-19   -18.296   -18.295     0.001     (0)  
    [14C]O[18O]     3.781e-19   3.787e-19   -18.422   -18.422     0.001     (0)  
    [14C]O3-2       2.595e-19   1.818e-19   -18.586   -18.740    -0.155     (0)  
    CaH[14C]O2[18O]+   1.841e-20   1.689e-20   -19.735   -19.772    -0.037     (0)  
-   CaH[14C][18O]O2+   1.841e-20   1.689e-20   -19.735   -19.772    -0.037     (0)  
    CaH[14C]O[18O]O+   1.841e-20   1.689e-20   -19.735   -19.772    -0.037     (0)  
+   CaH[14C][18O]O2+   1.841e-20   1.689e-20   -19.735   -19.772    -0.037     (0)  
    Ca[14C]O2[18O]   3.028e-21   3.033e-21   -20.519   -20.518     0.001     (0)  
+   H[14C]O[18O]2-   1.739e-21   1.591e-21   -20.760   -20.798    -0.039     (0)  
    H[14C][18O]2O-   1.739e-21   1.591e-21   -20.760   -20.798    -0.039     (0)  
    H[14C][18O]O[18O]-   1.739e-21   1.591e-21   -20.760   -20.798    -0.039     (0)  
-   H[14C]O[18O]2-   1.739e-21   1.591e-21   -20.760   -20.798    -0.039     (0)  
    [14C]O2[18O]-2   1.553e-21   1.088e-21   -20.809   -20.963    -0.155     (0)  
 [18O](-2)     1.109e-01
    H2[18O]         1.108e-01   1.991e-03    -0.955    -2.701    -1.746     (0)  
    HCO2[18O]-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
-   HC[18O]O2-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    HCO[18O]O-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
+   HC[18O]O2-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-[18O](0)      1.447e-15
-   O[18O]          1.444e-15   1.447e-15   -14.840   -14.840     0.001     (0)  
-   [18O]2          1.441e-18   1.443e-18   -17.841   -17.841     0.001     (0)  
+   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+[18O](0)      1.730e-16
+   O[18O]          1.727e-16   1.730e-16   -15.763   -15.762     0.001     (0)  
+   [18O]2          1.723e-19   1.726e-19   -18.764   -18.763     0.001     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
   [13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
-  [13C]H4(g)     -124.99   -127.85   -2.86  [13C]H4
+  [13C]H4(g)     -123.14   -126.00   -2.86  [13C]H4
   [13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
   [13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
   [14C][18O]2(g)  -19.94    -21.44   -1.50  [14C][18O]2
-  [14C]H4(g)     -136.07   -138.93   -2.86  [14C]H4
+  [14C]H4(g)     -134.23   -137.09   -2.86  [14C]H4
   [14C]O2(g)      -14.57    -16.04   -1.47  [14C]O2
   [14C]O[18O](g)  -16.95    -18.74   -1.79  [14C]O[18O]
-  [18O]2(g)       -15.55    -17.84   -2.29  [18O]2
+  [18O]2(g)       -16.47    -18.76   -2.29  [18O]2
   C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
   Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
   Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
@@ -49074,14 +49035,14 @@ O(0)          7.267e-13
   CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
   CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
   Calcite          -0.01     -8.49   -8.48  CaCO3
-  CH4(g)         -123.03   -125.89   -2.86  CH4
+  CH4(g)         -121.19   -124.05   -2.86  CH4
   CO2(g)           -1.53     -3.00   -1.47  CO2
   CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-  H2(g)           -36.82    -39.97   -3.15  H2
+  H2(g)           -36.36    -39.51   -3.15  H2
   H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
   H2O(g)           -1.51     -0.00    1.51  H2O
-  O2(g)            -9.55    -12.44   -2.89  O2
-  O[18O](g)       -12.25    -15.14   -2.89  O[18O]
+  O2(g)           -10.47    -13.36   -2.89  O2
+  O[18O](g)       -13.17    -16.06   -2.89  O[18O]
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -49145,7 +49106,7 @@ Calcite                                     3.86e-02
 
      R(18O)              	 1.99520e-03	        -4.9849  permil    
      R(13C)              	 1.11464e-02	        -3.0229  permil    
-     R(14C)              	 9.15811e-14	         7.7883  pmc       
+     R(14C)              	 9.15811e-14	         7.7882  pmc       
      R(18O) H2O(l)       	 1.99520e-03	        -4.9864  permil    
      R(18O) OH-          	 1.92123e-03	        -41.874  permil    
      R(18O) H3O+         	 2.04134e-03	         18.022  permil    
@@ -49158,7 +49119,7 @@ Calcite                                     3.86e-02
      R(14C) HCO3-        	 9.18516e-14	         7.8113  pmc       
      R(18O) CO3-2        	 1.99520e-03	        -4.9864  permil    
      R(13C) CO3-2        	 1.11469e-02	        -2.9792  permil    
-     R(14C) CO3-2        	 9.15881e-14	         7.7889  pmc       
+     R(14C) CO3-2        	 9.15881e-14	         7.7888  pmc       
      R(18O) Calcite      	 2.05264e-03	          23.66  permil    
      R(13C) Calcite      	 1.11850e-02	        0.43128  permil    
      R(14C) Calcite      	 9.22158e-14	         7.8422  pmc       
@@ -49171,12 +49132,12 @@ Calcite                                     3.86e-02
 
 Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
 Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
-Alpha 18O O2(aq)/H2O(l)                           1   -2.2662e-09             0
+Alpha 18O O2(aq)/H2O(l)                           1    -2.253e-09             0
 Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1   -4.1078e-12             0
+Alpha 18O HCO3-/H2O(l)                            1   -3.2196e-12             0
 Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
 Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1   -1.6471e-09             0
+Alpha 18O CO3-2/H2O(l)                            1   -1.6167e-09             0
 Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
 Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
 Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
@@ -49196,14 +49157,14 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.989      Charge balance
-                                       pe  =  11.423      Adjusted to redox equilibrium
+                                       pe  =  11.177      Adjusted to redox equilibrium
                         Activity of water  =   0.998
                  Ionic strength (mol/kgw)  =   7.138e-03
                        Mass of water (kg)  =   9.971e-01
                  Total alkalinity (eq/kg)  =   4.902e-03
                        Total CO2 (mol/kg)  =   5.840e-03
-                         Temperature (�C)  =  25.00
-                  Electrical balance (eq)  =   3.530e-13
+                         Temperature (°C)  =  25.00
+                  Electrical balance (eq)  =   1.821e-13
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
                                Iterations  =   2
                                   Total H  = 1.110126e+02
@@ -49212,20 +49173,20 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm�/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
    H3O+            1.111e-07   1.027e-07    -6.954    -6.989    -0.034      0.00
    OH-             1.063e-07   9.713e-08    -6.973    -7.013    -0.039     (0)  
    H2O             5.556e+01   9.980e-01     1.745    -0.001     0.000     18.07
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -125.896  -125.895     0.001     (0)  
+   CH4             0.000e+00   0.000e+00  -123.928  -123.928     0.001     (0)  
 C(4)          5.840e-03
    HCO3-           4.703e-03   4.303e-03    -2.328    -2.366    -0.039     (0)  
    CO2             9.958e-04   9.974e-04    -3.002    -3.001     0.001     (0)  
    CaHCO3+         9.932e-05   9.111e-05    -4.003    -4.040    -0.037     (0)  
    HCO2[18O]-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
-   HC[18O]O2-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    HCO[18O]O-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
+   HC[18O]O2-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    CaCO3           5.461e-06   5.470e-06    -5.263    -5.262     0.001     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CO3-2           2.801e-06   1.962e-06    -5.553    -5.707    -0.155     (0)  
@@ -49233,9 +49194,9 @@ C(4)          5.840e-03
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-   HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HCO[18O]2-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HC[18O]2O-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
+   HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    CO2[18O]-2      1.677e-08   1.175e-08    -7.776    -7.930    -0.155     (0)  
 Ca            2.451e-03
    Ca+2            2.345e-03   1.659e-03    -2.630    -2.780    -0.150     (0)  
@@ -49243,81 +49204,81 @@ Ca            2.451e-03
    CaCO3           5.461e-06   5.470e-06    -5.263    -5.262     0.001     (0)  
    CaH[13C]O3+     1.109e-06   1.017e-06    -5.955    -5.993    -0.037     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    Ca[13C]O3       6.087e-08   6.097e-08    -7.216    -7.215     0.001     (0)  
    CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-H(0)          2.132e-40
-   H2              1.066e-40   1.068e-40   -39.972   -39.972     0.001     (0)  
-O(0)          7.300e-13
-   O2              3.635e-13   3.641e-13   -12.439   -12.439     0.001     (0)  
-   O[18O]          1.451e-15   1.453e-15   -14.838   -14.838     0.001     (0)  
+H(0)          6.617e-40
+   H2              3.308e-40   3.314e-40   -39.480   -39.480     0.001     (0)  
+O(0)          7.579e-14
+   O2              3.774e-14   3.781e-14   -13.423   -13.422     0.001     (0)  
+   O[18O]          1.506e-16   1.509e-16   -15.822   -15.821     0.001     (0)  
 [13C](-4)     0.000e+00
-   [13C]H4         0.000e+00   0.000e+00  -127.852  -127.851     0.001     (0)  
+   [13C]H4         0.000e+00   0.000e+00  -125.884  -125.884     0.001     (0)  
 [13C](4)      6.509e-05
    H[13C]O3-       5.250e-05   4.804e-05    -4.280    -4.318    -0.039     (0)  
    [13C]O2         1.102e-05   1.104e-05    -4.958    -4.957     0.001     (0)  
    CaH[13C]O3+     1.109e-06   1.017e-06    -5.955    -5.993    -0.037     (0)  
    H[13C]O2[18O]-   1.048e-07   9.584e-08    -6.980    -7.018    -0.039     (0)  
-   H[13C][18O]O2-   1.048e-07   9.584e-08    -6.980    -7.018    -0.039     (0)  
    H[13C]O[18O]O-   1.048e-07   9.584e-08    -6.980    -7.018    -0.039     (0)  
+   H[13C][18O]O2-   1.048e-07   9.584e-08    -6.980    -7.018    -0.039     (0)  
    Ca[13C]O3       6.087e-08   6.097e-08    -7.216    -7.215     0.001     (0)  
    [13C]O[18O]     4.583e-08   4.590e-08    -7.339    -7.338     0.001     (0)  
    [13C]O3-2       3.122e-08   2.187e-08    -7.506    -7.660    -0.155     (0)  
+   CaH[13C]O2[18O]+   2.212e-09   2.029e-09    -8.655    -8.693    -0.037     (0)  
    CaH[13C]O[18O]O+   2.212e-09   2.029e-09    -8.655    -8.693    -0.037     (0)  
    CaH[13C][18O]O2+   2.212e-09   2.029e-09    -8.655    -8.693    -0.037     (0)  
-   CaH[13C]O2[18O]+   2.212e-09   2.029e-09    -8.655    -8.693    -0.037     (0)  
    Ca[13C]O2[18O]   3.643e-10   3.649e-10    -9.439    -9.438     0.001     (0)  
-   H[13C][18O]O[18O]-   2.090e-10   1.912e-10    -9.680    -9.718    -0.039     (0)  
-   H[13C][18O]2O-   2.090e-10   1.912e-10    -9.680    -9.718    -0.039     (0)  
    H[13C]O[18O]2-   2.090e-10   1.912e-10    -9.680    -9.718    -0.039     (0)  
+   H[13C][18O]2O-   2.090e-10   1.912e-10    -9.680    -9.718    -0.039     (0)  
+   H[13C][18O]O[18O]-   2.090e-10   1.912e-10    -9.680    -9.718    -0.039     (0)  
    [13C]O2[18O]-2   1.869e-10   1.309e-10    -9.728    -9.883    -0.155     (0)  
 [14C](-4)     0.000e+00
-   [14C]H4         0.000e+00   0.000e+00  -138.940  -138.940     0.001     (0)  
+   [14C]H4         0.000e+00   0.000e+00  -136.973  -136.972     0.001     (0)  
 [14C](4)      5.348e-16
    H[14C]O3-       4.320e-16   3.952e-16   -15.364   -15.403    -0.039     (0)  
    [14C]O2         8.990e-17   9.004e-17   -16.046   -16.046     0.001     (0)  
    CaH[14C]O3+     9.123e-18   8.369e-18   -17.040   -17.077    -0.037     (0)  
-   H[14C][18O]O2-   8.620e-19   7.886e-19   -18.065   -18.103    -0.039     (0)  
-   H[14C]O[18O]O-   8.620e-19   7.886e-19   -18.065   -18.103    -0.039     (0)  
    H[14C]O2[18O]-   8.620e-19   7.886e-19   -18.065   -18.103    -0.039     (0)  
+   H[14C]O[18O]O-   8.620e-19   7.886e-19   -18.065   -18.103    -0.039     (0)  
+   H[14C][18O]O2-   8.620e-19   7.886e-19   -18.065   -18.103    -0.039     (0)  
    Ca[14C]O3       5.001e-19   5.009e-19   -18.301   -18.300     0.001     (0)  
    [14C]O[18O]     3.738e-19   3.744e-19   -18.427   -18.427     0.001     (0)  
    [14C]O3-2       2.566e-19   1.797e-19   -18.591   -18.745    -0.155     (0)  
    CaH[14C]O2[18O]+   1.820e-20   1.670e-20   -19.740   -19.777    -0.037     (0)  
-   CaH[14C][18O]O2+   1.820e-20   1.670e-20   -19.740   -19.777    -0.037     (0)  
    CaH[14C]O[18O]O+   1.820e-20   1.670e-20   -19.740   -19.777    -0.037     (0)  
+   CaH[14C][18O]O2+   1.820e-20   1.670e-20   -19.740   -19.777    -0.037     (0)  
    Ca[14C]O2[18O]   2.994e-21   2.998e-21   -20.524   -20.523     0.001     (0)  
-   H[14C][18O]O[18O]-   1.720e-21   1.573e-21   -20.765   -20.803    -0.039     (0)  
    H[14C]O[18O]2-   1.720e-21   1.573e-21   -20.765   -20.803    -0.039     (0)  
    H[14C][18O]2O-   1.720e-21   1.573e-21   -20.765   -20.803    -0.039     (0)  
+   H[14C][18O]O[18O]-   1.720e-21   1.573e-21   -20.765   -20.803    -0.039     (0)  
    [14C]O2[18O]-2   1.536e-21   1.076e-21   -20.814   -20.968    -0.155     (0)  
 [18O](-2)     1.109e-01
    H2[18O]         1.108e-01   1.991e-03    -0.955    -2.701    -1.746     (0)  
    HCO2[18O]-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
-   HC[18O]O2-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    HCO[18O]O-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
+   HC[18O]O2-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-[18O](0)      1.454e-15
-   O[18O]          1.451e-15   1.453e-15   -14.838   -14.838     0.001     (0)  
-   [18O]2          1.447e-18   1.450e-18   -17.839   -17.839     0.001     (0)  
+[18O](0)      1.509e-16
+   O[18O]          1.506e-16   1.509e-16   -15.822   -15.821     0.001     (0)  
+   [18O]2          1.503e-19   1.505e-19   -18.823   -18.822     0.001     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
   [13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
-  [13C]H4(g)     -124.99   -127.85   -2.86  [13C]H4
+  [13C]H4(g)     -123.02   -125.88   -2.86  [13C]H4
   [13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
   [13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
   [14C][18O]2(g)  -19.94    -21.45   -1.50  [14C][18O]2
-  [14C]H4(g)     -136.08   -138.94   -2.86  [14C]H4
+  [14C]H4(g)     -134.11   -136.97   -2.86  [14C]H4
   [14C]O2(g)      -14.58    -16.05   -1.47  [14C]O2
   [14C]O[18O](g)  -16.96    -18.75   -1.79  [14C]O[18O]
-  [18O]2(g)       -15.55    -17.84   -2.29  [18O]2
+  [18O]2(g)       -16.53    -18.82   -2.29  [18O]2
   C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
   Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
   Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
@@ -49331,14 +49292,14 @@ O(0)          7.300e-13
   CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
   CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
   Calcite          -0.01     -8.49   -8.48  CaCO3
-  CH4(g)         -123.04   -125.90   -2.86  CH4
+  CH4(g)         -121.07   -123.93   -2.86  CH4
   CO2(g)           -1.53     -3.00   -1.47  CO2
   CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-  H2(g)           -36.82    -39.97   -3.15  H2
+  H2(g)           -36.33    -39.48   -3.15  H2
   H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
   H2O(g)           -1.51     -0.00    1.51  H2O
-  O2(g)            -9.55    -12.44   -2.89  O2
-  O[18O](g)       -12.25    -15.14   -2.89  O[18O]
+  O2(g)           -10.53    -13.42   -2.89  O2
+  O[18O](g)       -13.23    -16.12   -2.89  O[18O]
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -49428,12 +49389,12 @@ Calcite                                     3.91e-02
 
 Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
 Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
-Alpha 18O O2(aq)/H2O(l)                           1    -2.271e-09             0
+Alpha 18O O2(aq)/H2O(l)                           1   -2.2575e-09             0
 Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1   -4.4409e-13             0
+Alpha 18O HCO3-/H2O(l)                            1   -3.6637e-12             0
 Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
 Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1   -1.6604e-09             0
+Alpha 18O CO3-2/H2O(l)                            1   -1.6303e-09             0
 Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
 Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
 Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
@@ -49453,14 +49414,14 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.989      Charge balance
-                                       pe  =  11.424      Adjusted to redox equilibrium
+                                       pe  =  11.205      Adjusted to redox equilibrium
                         Activity of water  =   0.998
                  Ionic strength (mol/kgw)  =   7.138e-03
                        Mass of water (kg)  =   9.971e-01
                  Total alkalinity (eq/kg)  =   4.902e-03
                        Total CO2 (mol/kg)  =   5.840e-03
-                         Temperature (�C)  =  25.00
-                  Electrical balance (eq)  =   3.530e-13
+                         Temperature (°C)  =  25.00
+                  Electrical balance (eq)  =   1.821e-13
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
                                Iterations  =   2
                                   Total H  = 1.110126e+02
@@ -49469,30 +49430,30 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm�/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
    H3O+            1.111e-07   1.027e-07    -6.954    -6.989    -0.034      0.00
    OH-             1.063e-07   9.713e-08    -6.973    -7.013    -0.039     (0)  
    H2O             5.556e+01   9.980e-01     1.745    -0.001     0.000     18.07
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -125.905  -125.904     0.001     (0)  
+   CH4             0.000e+00   0.000e+00  -124.148  -124.147     0.001     (0)  
 C(4)          5.840e-03
    HCO3-           4.703e-03   4.303e-03    -2.328    -2.366    -0.039     (0)  
    CO2             9.958e-04   9.974e-04    -3.002    -3.001     0.001     (0)  
    CaHCO3+         9.932e-05   9.111e-05    -4.003    -4.040    -0.037     (0)  
-   HC[18O]O2-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    HCO2[18O]-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
+   HCO[18O]O-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
+   HC[18O]O2-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    CaCO3           5.461e-06   5.470e-06    -5.263    -5.262     0.001     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CO3-2           2.801e-06   1.962e-06    -5.553    -5.707    -0.155     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-   HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HCO[18O]2-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HC[18O]2O-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
+   HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    CO2[18O]-2      1.677e-08   1.175e-08    -7.776    -7.930    -0.155     (0)  
 Ca            2.451e-03
    Ca+2            2.345e-03   1.659e-03    -2.630    -2.780    -0.150     (0)  
@@ -49500,50 +49461,50 @@ Ca            2.451e-03
    CaCO3           5.461e-06   5.470e-06    -5.263    -5.262     0.001     (0)  
    CaH[13C]O3+     1.109e-06   1.017e-06    -5.955    -5.993    -0.037     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    Ca[13C]O3       6.087e-08   6.097e-08    -7.216    -7.215     0.001     (0)  
    CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-H(0)          2.121e-40
-   H2              1.061e-40   1.062e-40   -39.974   -39.974     0.001     (0)  
-O(0)          7.374e-13
-   O2              3.672e-13   3.678e-13   -12.435   -12.434     0.001     (0)  
-   O[18O]          1.465e-15   1.468e-15   -14.834   -14.833     0.001     (0)  
+H(0)          5.831e-40
+   H2              2.915e-40   2.920e-40   -39.535   -39.535     0.001     (0)  
+O(0)          9.760e-14
+   O2              4.861e-14   4.869e-14   -13.313   -13.313     0.001     (0)  
+   O[18O]          1.940e-16   1.943e-16   -15.712   -15.712     0.001     (0)  
 [13C](-4)     0.000e+00
-   [13C]H4         0.000e+00   0.000e+00  -127.861  -127.860     0.001     (0)  
+   [13C]H4         0.000e+00   0.000e+00  -126.104  -126.103     0.001     (0)  
 [13C](4)      6.509e-05
    H[13C]O3-       5.251e-05   4.804e-05    -4.280    -4.318    -0.039     (0)  
    [13C]O2         1.102e-05   1.104e-05    -4.958    -4.957     0.001     (0)  
    CaH[13C]O3+     1.109e-06   1.017e-06    -5.955    -5.993    -0.037     (0)  
-   H[13C][18O]O2-   1.048e-07   9.584e-08    -6.980    -7.018    -0.039     (0)  
-   H[13C]O[18O]O-   1.048e-07   9.584e-08    -6.980    -7.018    -0.039     (0)  
    H[13C]O2[18O]-   1.048e-07   9.584e-08    -6.980    -7.018    -0.039     (0)  
+   H[13C]O[18O]O-   1.048e-07   9.584e-08    -6.980    -7.018    -0.039     (0)  
+   H[13C][18O]O2-   1.048e-07   9.584e-08    -6.980    -7.018    -0.039     (0)  
    Ca[13C]O3       6.087e-08   6.097e-08    -7.216    -7.215     0.001     (0)  
    [13C]O[18O]     4.583e-08   4.590e-08    -7.339    -7.338     0.001     (0)  
    [13C]O3-2       3.123e-08   2.187e-08    -7.505    -7.660    -0.155     (0)  
-   CaH[13C][18O]O2+   2.212e-09   2.029e-09    -8.655    -8.693    -0.037     (0)  
    CaH[13C]O2[18O]+   2.212e-09   2.029e-09    -8.655    -8.693    -0.037     (0)  
    CaH[13C]O[18O]O+   2.212e-09   2.029e-09    -8.655    -8.693    -0.037     (0)  
+   CaH[13C][18O]O2+   2.212e-09   2.029e-09    -8.655    -8.693    -0.037     (0)  
    Ca[13C]O2[18O]   3.643e-10   3.649e-10    -9.438    -9.438     0.001     (0)  
-   H[13C][18O]O[18O]-   2.090e-10   1.912e-10    -9.680    -9.718    -0.039     (0)  
-   H[13C][18O]2O-   2.090e-10   1.912e-10    -9.680    -9.718    -0.039     (0)  
    H[13C]O[18O]2-   2.090e-10   1.912e-10    -9.680    -9.718    -0.039     (0)  
+   H[13C][18O]2O-   2.090e-10   1.912e-10    -9.680    -9.718    -0.039     (0)  
+   H[13C][18O]O[18O]-   2.090e-10   1.912e-10    -9.680    -9.718    -0.039     (0)  
    [13C]O2[18O]-2   1.869e-10   1.309e-10    -9.728    -9.883    -0.155     (0)  
 [14C](-4)     0.000e+00
-   [14C]H4         0.000e+00   0.000e+00  -138.954  -138.953     0.001     (0)  
+   [14C]H4         0.000e+00   0.000e+00  -137.197  -137.197     0.001     (0)  
 [14C](4)      5.289e-16
    H[14C]O3-       4.272e-16   3.908e-16   -15.369   -15.408    -0.039     (0)  
    [14C]O2         8.889e-17   8.904e-17   -16.051   -16.050     0.001     (0)  
    CaH[14C]O3+     9.021e-18   8.276e-18   -17.045   -17.082    -0.037     (0)  
-   H[14C][18O]O2-   8.524e-19   7.798e-19   -18.069   -18.108    -0.039     (0)  
-   H[14C]O[18O]O-   8.524e-19   7.798e-19   -18.069   -18.108    -0.039     (0)  
    H[14C]O2[18O]-   8.524e-19   7.798e-19   -18.069   -18.108    -0.039     (0)  
+   H[14C]O[18O]O-   8.524e-19   7.798e-19   -18.069   -18.108    -0.039     (0)  
+   H[14C][18O]O2-   8.524e-19   7.798e-19   -18.069   -18.108    -0.039     (0)  
    Ca[14C]O3       4.946e-19   4.954e-19   -18.306   -18.305     0.001     (0)  
    [14C]O[18O]     3.697e-19   3.703e-19   -18.432   -18.431     0.001     (0)  
    [14C]O3-2       2.537e-19   1.777e-19   -18.596   -18.750    -0.155     (0)  
    CaH[14C]O2[18O]+   1.800e-20   1.651e-20   -19.745   -19.782    -0.037     (0)  
-   CaH[14C][18O]O2+   1.800e-20   1.651e-20   -19.745   -19.782    -0.037     (0)  
    CaH[14C]O[18O]O+   1.800e-20   1.651e-20   -19.745   -19.782    -0.037     (0)  
+   CaH[14C][18O]O2+   1.800e-20   1.651e-20   -19.745   -19.782    -0.037     (0)  
    Ca[14C]O2[18O]   2.960e-21   2.965e-21   -20.529   -20.528     0.001     (0)  
    H[14C]O[18O]2-   1.701e-21   1.556e-21   -20.769   -20.808    -0.039     (0)  
    H[14C][18O]2O-   1.701e-21   1.556e-21   -20.769   -20.808    -0.039     (0)  
@@ -49552,29 +49513,29 @@ O(0)          7.374e-13
 [18O](-2)     1.109e-01
    H2[18O]         1.108e-01   1.991e-03    -0.955    -2.701    -1.746     (0)  
    HCO2[18O]-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
-   HC[18O]O2-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    HCO[18O]O-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
+   HC[18O]O2-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-[18O](0)      1.468e-15
-   O[18O]          1.465e-15   1.468e-15   -14.834   -14.833     0.001     (0)  
-   [18O]2          1.462e-18   1.464e-18   -17.835   -17.834     0.001     (0)  
+   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+[18O](0)      1.943e-16
+   O[18O]          1.940e-16   1.943e-16   -15.712   -15.712     0.001     (0)  
+   [18O]2          1.935e-19   1.938e-19   -18.713   -18.713     0.001     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
   [13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
-  [13C]H4(g)     -125.00   -127.86   -2.86  [13C]H4
+  [13C]H4(g)     -123.24   -126.10   -2.86  [13C]H4
   [13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
   [13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
   [14C][18O]2(g)  -19.95    -21.45   -1.50  [14C][18O]2
-  [14C]H4(g)     -136.09   -138.95   -2.86  [14C]H4
+  [14C]H4(g)     -134.34   -137.20   -2.86  [14C]H4
   [14C]O2(g)      -14.58    -16.05   -1.47  [14C]O2
   [14C]O[18O](g)  -16.96    -18.75   -1.79  [14C]O[18O]
-  [18O]2(g)       -15.54    -17.83   -2.29  [18O]2
+  [18O]2(g)       -16.42    -18.71   -2.29  [18O]2
   C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
   Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
   Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
@@ -49588,14 +49549,14 @@ O(0)          7.374e-13
   CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
   CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
   Calcite          -0.01     -8.49   -8.48  CaCO3
-  CH4(g)         -123.04   -125.90   -2.86  CH4
+  CH4(g)         -121.29   -124.15   -2.86  CH4
   CO2(g)           -1.53     -3.00   -1.47  CO2
   CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-  H2(g)           -36.82    -39.97   -3.15  H2
+  H2(g)           -36.38    -39.53   -3.15  H2
   H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
   H2O(g)           -1.51     -0.00    1.51  H2O
-  O2(g)            -9.54    -12.43   -2.89  O2
-  O[18O](g)       -12.24    -15.13   -2.89  O[18O]
+  O2(g)           -10.42    -13.31   -2.89  O2
+  O[18O](g)       -13.12    -16.01   -2.89  O[18O]
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -49659,7 +49620,7 @@ Calcite                                     3.96e-02
 
      R(18O)              	 1.99520e-03	        -4.9846  permil    
      R(13C)              	 1.11468e-02	        -2.9869  permil    
-     R(14C)              	 8.95641e-14	         7.6167  pmc       
+     R(14C)              	 8.95640e-14	         7.6167  pmc       
      R(18O) H2O(l)       	 1.99520e-03	        -4.9861  permil    
      R(18O) OH-          	 1.92124e-03	        -41.874  permil    
      R(18O) H3O+         	 2.04134e-03	         18.022  permil    
@@ -49672,7 +49633,7 @@ Calcite                                     3.96e-02
      R(14C) HCO3-        	 8.98286e-14	         7.6392  pmc       
      R(18O) CO3-2        	 1.99520e-03	        -4.9861  permil    
      R(13C) CO3-2        	 1.11473e-02	        -2.9432  permil    
-     R(14C) CO3-2        	 8.95710e-14	         7.6173  pmc       
+     R(14C) CO3-2        	 8.95709e-14	         7.6173  pmc       
      R(18O) Calcite      	 2.05264e-03	          23.66  permil    
      R(13C) Calcite      	 1.11854e-02	         0.4674  permil    
      R(14C) Calcite      	 9.01848e-14	         7.6695  pmc       
@@ -49685,12 +49646,12 @@ Calcite                                     3.96e-02
 
 Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
 Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
-Alpha 18O O2(aq)/H2O(l)                           1   -2.2449e-09             0
+Alpha 18O O2(aq)/H2O(l)                           1   -2.2653e-09             0
 Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
 Alpha 18O HCO3-/H2O(l)                            1   -2.7756e-12             0
 Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
 Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1   -1.6961e-09             0
+Alpha 18O CO3-2/H2O(l)                            1   -1.5974e-09             0
 Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
 Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
 Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
@@ -49710,14 +49671,14 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.989      Charge balance
-                                       pe  =  11.426      Adjusted to redox equilibrium
+                                       pe  =  11.208      Adjusted to redox equilibrium
                         Activity of water  =   0.998
                  Ionic strength (mol/kgw)  =   7.138e-03
                        Mass of water (kg)  =   9.971e-01
                  Total alkalinity (eq/kg)  =   4.902e-03
                        Total CO2 (mol/kg)  =   5.840e-03
-                         Temperature (�C)  =  25.00
-                  Electrical balance (eq)  =   3.530e-13
+                         Temperature (°C)  =  25.00
+                  Electrical balance (eq)  =   1.821e-13
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
                                Iterations  =   2
                                   Total H  = 1.110126e+02
@@ -49726,19 +49687,19 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm�/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
    H3O+            1.111e-07   1.027e-07    -6.954    -6.989    -0.034      0.00
    OH-             1.063e-07   9.713e-08    -6.973    -7.013    -0.039     (0)  
    H2O             5.556e+01   9.980e-01     1.745    -0.001     0.000     18.07
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -125.916  -125.916     0.001     (0)  
+   CH4             0.000e+00   0.000e+00  -124.174  -124.173     0.001     (0)  
 C(4)          5.840e-03
    HCO3-           4.703e-03   4.303e-03    -2.328    -2.366    -0.039     (0)  
    CO2             9.958e-04   9.974e-04    -3.002    -3.001     0.001     (0)  
    CaHCO3+         9.932e-05   9.111e-05    -4.003    -4.040    -0.037     (0)  
-   HCO[18O]O-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    HCO2[18O]-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
+   HCO[18O]O-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    HC[18O]O2-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    CaCO3           5.461e-06   5.470e-06    -5.263    -5.262     0.001     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
@@ -49747,9 +49708,9 @@ C(4)          5.840e-03
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-   HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HCO[18O]2-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HC[18O]2O-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
+   HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    CO2[18O]-2      1.677e-08   1.175e-08    -7.776    -7.930    -0.155     (0)  
 Ca            2.451e-03
    Ca+2            2.345e-03   1.659e-03    -2.630    -2.780    -0.150     (0)  
@@ -49757,23 +49718,23 @@ Ca            2.451e-03
    CaCO3           5.461e-06   5.470e-06    -5.263    -5.262     0.001     (0)  
    CaH[13C]O3+     1.109e-06   1.017e-06    -5.955    -5.993    -0.037     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    Ca[13C]O3       6.087e-08   6.097e-08    -7.216    -7.215     0.001     (0)  
    CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-H(0)          2.107e-40
-   H2              1.054e-40   1.055e-40   -39.977   -39.977     0.001     (0)  
-O(0)          7.474e-13
-   O2              3.722e-13   3.728e-13   -12.429   -12.428     0.001     (0)  
-   O[18O]          1.485e-15   1.488e-15   -14.828   -14.827     0.001     (0)  
+H(0)          5.744e-40
+   H2              2.872e-40   2.877e-40   -39.542   -39.541     0.001     (0)  
+O(0)          1.006e-13
+   O2              5.008e-14   5.017e-14   -13.300   -13.300     0.001     (0)  
+   O[18O]          1.999e-16   2.002e-16   -15.699   -15.699     0.001     (0)  
 [13C](-4)     0.000e+00
-   [13C]H4         0.000e+00   0.000e+00  -127.872  -127.872     0.001     (0)  
+   [13C]H4         0.000e+00   0.000e+00  -126.130  -126.129     0.001     (0)  
 [13C](4)      6.510e-05
    H[13C]O3-       5.251e-05   4.804e-05    -4.280    -4.318    -0.039     (0)  
    [13C]O2         1.102e-05   1.104e-05    -4.958    -4.957     0.001     (0)  
    CaH[13C]O3+     1.109e-06   1.017e-06    -5.955    -5.993    -0.037     (0)  
-   H[13C]O[18O]O-   1.048e-07   9.584e-08    -6.980    -7.018    -0.039     (0)  
    H[13C]O2[18O]-   1.048e-07   9.584e-08    -6.980    -7.018    -0.039     (0)  
+   H[13C]O[18O]O-   1.048e-07   9.584e-08    -6.980    -7.018    -0.039     (0)  
    H[13C][18O]O2-   1.048e-07   9.584e-08    -6.980    -7.018    -0.039     (0)  
    Ca[13C]O3       6.087e-08   6.097e-08    -7.216    -7.215     0.001     (0)  
    [13C]O[18O]     4.583e-08   4.590e-08    -7.339    -7.338     0.001     (0)  
@@ -49782,56 +49743,56 @@ O(0)          7.474e-13
    CaH[13C]O[18O]O+   2.212e-09   2.029e-09    -8.655    -8.693    -0.037     (0)  
    CaH[13C][18O]O2+   2.212e-09   2.029e-09    -8.655    -8.693    -0.037     (0)  
    Ca[13C]O2[18O]   3.643e-10   3.649e-10    -9.438    -9.438     0.001     (0)  
-   H[13C][18O]O[18O]-   2.090e-10   1.912e-10    -9.680    -9.718    -0.039     (0)  
-   H[13C][18O]2O-   2.090e-10   1.912e-10    -9.680    -9.718    -0.039     (0)  
    H[13C]O[18O]2-   2.090e-10   1.912e-10    -9.680    -9.718    -0.039     (0)  
+   H[13C][18O]2O-   2.090e-10   1.912e-10    -9.680    -9.718    -0.039     (0)  
+   H[13C][18O]O[18O]-   2.090e-10   1.912e-10    -9.680    -9.718    -0.039     (0)  
    [13C]O2[18O]-2   1.869e-10   1.309e-10    -9.728    -9.883    -0.155     (0)  
 [14C](-4)     0.000e+00
-   [14C]H4         0.000e+00   0.000e+00  -138.970  -138.970     0.001     (0)  
+   [14C]H4         0.000e+00   0.000e+00  -137.228  -137.228     0.001     (0)  
 [14C](4)      5.230e-16
    H[14C]O3-       4.225e-16   3.865e-16   -15.374   -15.413    -0.039     (0)  
    [14C]O2         8.792e-17   8.806e-17   -16.056   -16.055     0.001     (0)  
    CaH[14C]O3+     8.922e-18   8.184e-18   -17.050   -17.087    -0.037     (0)  
-   H[14C][18O]O2-   8.430e-19   7.712e-19   -18.074   -18.113    -0.039     (0)  
-   H[14C]O[18O]O-   8.430e-19   7.712e-19   -18.074   -18.113    -0.039     (0)  
    H[14C]O2[18O]-   8.430e-19   7.712e-19   -18.074   -18.113    -0.039     (0)  
+   H[14C]O[18O]O-   8.430e-19   7.712e-19   -18.074   -18.113    -0.039     (0)  
+   H[14C][18O]O2-   8.430e-19   7.712e-19   -18.074   -18.113    -0.039     (0)  
    Ca[14C]O3       4.891e-19   4.899e-19   -18.311   -18.310     0.001     (0)  
    [14C]O[18O]     3.656e-19   3.662e-19   -18.437   -18.436     0.001     (0)  
    [14C]O3-2       2.509e-19   1.758e-19   -18.600   -18.755    -0.155     (0)  
    CaH[14C]O2[18O]+   1.780e-20   1.633e-20   -19.750   -19.787    -0.037     (0)  
-   CaH[14C][18O]O2+   1.780e-20   1.633e-20   -19.750   -19.787    -0.037     (0)  
    CaH[14C]O[18O]O+   1.780e-20   1.633e-20   -19.750   -19.787    -0.037     (0)  
+   CaH[14C][18O]O2+   1.780e-20   1.633e-20   -19.750   -19.787    -0.037     (0)  
    Ca[14C]O2[18O]   2.928e-21   2.932e-21   -20.533   -20.533     0.001     (0)  
+   H[14C]O[18O]2-   1.682e-21   1.539e-21   -20.774   -20.813    -0.039     (0)  
    H[14C][18O]2O-   1.682e-21   1.539e-21   -20.774   -20.813    -0.039     (0)  
    H[14C][18O]O[18O]-   1.682e-21   1.539e-21   -20.774   -20.813    -0.039     (0)  
-   H[14C]O[18O]2-   1.682e-21   1.539e-21   -20.774   -20.813    -0.039     (0)  
    [14C]O2[18O]-2   1.502e-21   1.052e-21   -20.823   -20.978    -0.155     (0)  
 [18O](-2)     1.109e-01
    H2[18O]         1.108e-01   1.991e-03    -0.955    -2.701    -1.746     (0)  
    HCO2[18O]-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
-   HC[18O]O2-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    HCO[18O]O-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
+   HC[18O]O2-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-[18O](0)      1.488e-15
-   O[18O]          1.485e-15   1.488e-15   -14.828   -14.827     0.001     (0)  
-   [18O]2          1.482e-18   1.484e-18   -17.829   -17.829     0.001     (0)  
+[18O](0)      2.003e-16
+   O[18O]          1.999e-16   2.002e-16   -15.699   -15.699     0.001     (0)  
+   [18O]2          1.994e-19   1.997e-19   -18.700   -18.700     0.001     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
   [13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
-  [13C]H4(g)     -125.01   -127.87   -2.86  [13C]H4
+  [13C]H4(g)     -123.27   -126.13   -2.86  [13C]H4
   [13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
   [13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
   [14C][18O]2(g)  -19.95    -21.46   -1.50  [14C][18O]2
-  [14C]H4(g)     -136.11   -138.97   -2.86  [14C]H4
+  [14C]H4(g)     -134.37   -137.23   -2.86  [14C]H4
   [14C]O2(g)      -14.59    -16.06   -1.47  [14C]O2
   [14C]O[18O](g)  -16.97    -18.76   -1.79  [14C]O[18O]
-  [18O]2(g)       -15.54    -17.83   -2.29  [18O]2
+  [18O]2(g)       -16.41    -18.70   -2.29  [18O]2
   C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
   Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
   Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
@@ -49845,14 +49806,14 @@ O(0)          7.474e-13
   CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
   CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
   Calcite          -0.01     -8.49   -8.48  CaCO3
-  CH4(g)         -123.06   -125.92   -2.86  CH4
+  CH4(g)         -121.31   -124.17   -2.86  CH4
   CO2(g)           -1.53     -3.00   -1.47  CO2
   CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-  H2(g)           -36.83    -39.98   -3.15  H2
+  H2(g)           -36.39    -39.54   -3.15  H2
   H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
   H2O(g)           -1.51     -0.00    1.51  H2O
-  O2(g)            -9.54    -12.43   -2.89  O2
-  O[18O](g)       -12.24    -15.13   -2.89  O[18O]
+  O2(g)           -10.41    -13.30   -2.89  O2
+  O[18O](g)       -13.11    -16.00   -2.89  O[18O]
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -49942,12 +49903,12 @@ Calcite                                     4.01e-02
 
 Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
 Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
-Alpha 18O O2(aq)/H2O(l)                           1   -2.2545e-09             0
+Alpha 18O O2(aq)/H2O(l)                           1   -2.2757e-09             0
 Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1   -4.3299e-12             0
+Alpha 18O HCO3-/H2O(l)                            1   -5.6621e-12             0
 Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
 Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1   -1.8061e-09             0
+Alpha 18O CO3-2/H2O(l)                            1   -1.6439e-09             0
 Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
 Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
 Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
@@ -49967,14 +49928,14 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.989      Charge balance
-                                       pe  =  11.417      Adjusted to redox equilibrium
+                                       pe  =  11.144      Adjusted to redox equilibrium
                         Activity of water  =   0.998
                  Ionic strength (mol/kgw)  =   7.138e-03
                        Mass of water (kg)  =   9.971e-01
                  Total alkalinity (eq/kg)  =   4.902e-03
                        Total CO2 (mol/kg)  =   5.840e-03
-                         Temperature (�C)  =  25.00
-                  Electrical balance (eq)  =   3.530e-13
+                         Temperature (°C)  =  25.00
+                  Electrical balance (eq)  =   1.821e-13
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
                                Iterations  =   2
                                   Total H  = 1.110126e+02
@@ -49983,30 +49944,30 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm�/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
    H3O+            1.111e-07   1.027e-07    -6.954    -6.989    -0.034      0.00
    OH-             1.063e-07   9.713e-08    -6.973    -7.013    -0.039     (0)  
    H2O             5.556e+01   9.980e-01     1.745    -0.001     0.000     18.07
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -125.844  -125.843     0.001     (0)  
+   CH4             0.000e+00   0.000e+00  -123.660  -123.659     0.001     (0)  
 C(4)          5.840e-03
    HCO3-           4.703e-03   4.303e-03    -2.328    -2.366    -0.039     (0)  
    CO2             9.958e-04   9.974e-04    -3.002    -3.001     0.001     (0)  
    CaHCO3+         9.932e-05   9.111e-05    -4.003    -4.040    -0.037     (0)  
    HCO2[18O]-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
-   HC[18O]O2-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    HCO[18O]O-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
+   HC[18O]O2-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    CaCO3           5.461e-06   5.470e-06    -5.263    -5.262     0.001     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CO3-2           2.801e-06   1.962e-06    -5.553    -5.707    -0.155     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-   HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HCO[18O]2-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HC[18O]2O-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
+   HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    CO2[18O]-2      1.677e-08   1.175e-08    -7.776    -7.930    -0.155     (0)  
 Ca            2.451e-03
    Ca+2            2.345e-03   1.659e-03    -2.630    -2.780    -0.150     (0)  
@@ -50014,81 +49975,81 @@ Ca            2.451e-03
    CaCO3           5.461e-06   5.470e-06    -5.263    -5.262     0.001     (0)  
    CaH[13C]O3+     1.109e-06   1.017e-06    -5.955    -5.993    -0.037     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    Ca[13C]O3       6.087e-08   6.097e-08    -7.216    -7.215     0.001     (0)  
    CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-H(0)          2.197e-40
-   H2              1.098e-40   1.100e-40   -39.959   -39.959     0.001     (0)  
-O(0)          6.877e-13
-   O2              3.425e-13   3.430e-13   -12.465   -12.465     0.001     (0)  
-   O[18O]          1.367e-15   1.369e-15   -14.864   -14.864     0.001     (0)  
+H(0)          7.722e-40
+   H2              3.861e-40   3.867e-40   -39.413   -39.413     0.001     (0)  
+O(0)          5.565e-14
+   O2              2.771e-14   2.776e-14   -13.557   -13.557     0.001     (0)  
+   O[18O]          1.106e-16   1.108e-16   -15.956   -15.956     0.001     (0)  
 [13C](-4)     0.000e+00
-   [13C]H4         0.000e+00   0.000e+00  -127.800  -127.799     0.001     (0)  
+   [13C]H4         0.000e+00   0.000e+00  -125.616  -125.615     0.001     (0)  
 [13C](4)      6.510e-05
    H[13C]O3-       5.251e-05   4.804e-05    -4.280    -4.318    -0.039     (0)  
    [13C]O2         1.102e-05   1.104e-05    -4.958    -4.957     0.001     (0)  
    CaH[13C]O3+     1.109e-06   1.017e-06    -5.955    -5.993    -0.037     (0)  
    H[13C]O2[18O]-   1.048e-07   9.584e-08    -6.980    -7.018    -0.039     (0)  
-   H[13C][18O]O2-   1.048e-07   9.584e-08    -6.980    -7.018    -0.039     (0)  
    H[13C]O[18O]O-   1.048e-07   9.584e-08    -6.980    -7.018    -0.039     (0)  
+   H[13C][18O]O2-   1.048e-07   9.584e-08    -6.980    -7.018    -0.039     (0)  
    Ca[13C]O3       6.087e-08   6.097e-08    -7.216    -7.215     0.001     (0)  
    [13C]O[18O]     4.583e-08   4.590e-08    -7.339    -7.338     0.001     (0)  
    [13C]O3-2       3.123e-08   2.188e-08    -7.505    -7.660    -0.155     (0)  
+   CaH[13C]O2[18O]+   2.212e-09   2.029e-09    -8.655    -8.693    -0.037     (0)  
    CaH[13C]O[18O]O+   2.212e-09   2.029e-09    -8.655    -8.693    -0.037     (0)  
    CaH[13C][18O]O2+   2.212e-09   2.029e-09    -8.655    -8.693    -0.037     (0)  
-   CaH[13C]O2[18O]+   2.212e-09   2.029e-09    -8.655    -8.693    -0.037     (0)  
    Ca[13C]O2[18O]   3.644e-10   3.650e-10    -9.438    -9.438     0.001     (0)  
-   H[13C][18O]O[18O]-   2.090e-10   1.912e-10    -9.680    -9.718    -0.039     (0)  
-   H[13C][18O]2O-   2.090e-10   1.912e-10    -9.680    -9.718    -0.039     (0)  
    H[13C]O[18O]2-   2.090e-10   1.912e-10    -9.680    -9.718    -0.039     (0)  
+   H[13C][18O]2O-   2.090e-10   1.912e-10    -9.680    -9.718    -0.039     (0)  
+   H[13C][18O]O[18O]-   2.090e-10   1.912e-10    -9.680    -9.718    -0.039     (0)  
    [13C]O2[18O]-2   1.869e-10   1.309e-10    -9.728    -9.883    -0.155     (0)  
 [14C](-4)     0.000e+00
-   [14C]H4         0.000e+00   0.000e+00  -138.903  -138.902     0.001     (0)  
+   [14C]H4         0.000e+00   0.000e+00  -136.719  -136.718     0.001     (0)  
 [14C](4)      5.173e-16
    H[14C]O3-       4.179e-16   3.823e-16   -15.379   -15.418    -0.039     (0)  
    [14C]O2         8.696e-17   8.710e-17   -16.061   -16.060     0.001     (0)  
    CaH[14C]O3+     8.825e-18   8.095e-18   -17.054   -17.092    -0.037     (0)  
-   H[14C][18O]O2-   8.338e-19   7.628e-19   -18.079   -18.118    -0.039     (0)  
-   H[14C]O[18O]O-   8.338e-19   7.628e-19   -18.079   -18.118    -0.039     (0)  
    H[14C]O2[18O]-   8.338e-19   7.628e-19   -18.079   -18.118    -0.039     (0)  
+   H[14C]O[18O]O-   8.338e-19   7.628e-19   -18.079   -18.118    -0.039     (0)  
+   H[14C][18O]O2-   8.338e-19   7.628e-19   -18.079   -18.118    -0.039     (0)  
    Ca[14C]O3       4.838e-19   4.846e-19   -18.315   -18.315     0.001     (0)  
    [14C]O[18O]     3.616e-19   3.622e-19   -18.442   -18.441     0.001     (0)  
    [14C]O3-2       2.482e-19   1.739e-19   -18.605   -18.760    -0.155     (0)  
    CaH[14C]O2[18O]+   1.761e-20   1.615e-20   -19.754   -19.792    -0.037     (0)  
-   CaH[14C][18O]O2+   1.761e-20   1.615e-20   -19.754   -19.792    -0.037     (0)  
    CaH[14C]O[18O]O+   1.761e-20   1.615e-20   -19.754   -19.792    -0.037     (0)  
+   CaH[14C][18O]O2+   1.761e-20   1.615e-20   -19.754   -19.792    -0.037     (0)  
    Ca[14C]O2[18O]   2.896e-21   2.900e-21   -20.538   -20.538     0.001     (0)  
-   H[14C][18O]O[18O]-   1.664e-21   1.522e-21   -20.779   -20.818    -0.039     (0)  
    H[14C]O[18O]2-   1.664e-21   1.522e-21   -20.779   -20.818    -0.039     (0)  
    H[14C][18O]2O-   1.664e-21   1.522e-21   -20.779   -20.818    -0.039     (0)  
+   H[14C][18O]O[18O]-   1.664e-21   1.522e-21   -20.779   -20.818    -0.039     (0)  
    [14C]O2[18O]-2   1.485e-21   1.041e-21   -20.828   -20.983    -0.155     (0)  
 [18O](-2)     1.109e-01
    H2[18O]         1.108e-01   1.991e-03    -0.955    -2.701    -1.746     (0)  
    HCO2[18O]-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
-   HC[18O]O2-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    HCO[18O]O-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
+   HC[18O]O2-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-[18O](0)      1.369e-15
-   O[18O]          1.367e-15   1.369e-15   -14.864   -14.864     0.001     (0)  
-   [18O]2          1.363e-18   1.366e-18   -17.865   -17.865     0.001     (0)  
+   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+[18O](0)      1.108e-16
+   O[18O]          1.106e-16   1.108e-16   -15.956   -15.956     0.001     (0)  
+   [18O]2          1.103e-19   1.105e-19   -18.957   -18.957     0.001     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
   [13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
-  [13C]H4(g)     -124.94   -127.80   -2.86  [13C]H4
+  [13C]H4(g)     -122.76   -125.62   -2.86  [13C]H4
   [13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
   [13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
   [14C][18O]2(g)  -19.96    -21.46   -1.50  [14C][18O]2
-  [14C]H4(g)     -136.04   -138.90   -2.86  [14C]H4
+  [14C]H4(g)     -133.86   -136.72   -2.86  [14C]H4
   [14C]O2(g)      -14.59    -16.06   -1.47  [14C]O2
   [14C]O[18O](g)  -16.97    -18.76   -1.79  [14C]O[18O]
-  [18O]2(g)       -15.57    -17.86   -2.29  [18O]2
+  [18O]2(g)       -16.67    -18.96   -2.29  [18O]2
   C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
   Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
   Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
@@ -50102,14 +50063,14 @@ O(0)          6.877e-13
   CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
   CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
   Calcite          -0.01     -8.49   -8.48  CaCO3
-  CH4(g)         -122.98   -125.84   -2.86  CH4
+  CH4(g)         -120.80   -123.66   -2.86  CH4
   CO2(g)           -1.53     -3.00   -1.47  CO2
   CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-  H2(g)           -36.81    -39.96   -3.15  H2
+  H2(g)           -36.26    -39.41   -3.15  H2
   H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
   H2O(g)           -1.51     -0.00    1.51  H2O
-  O2(g)            -9.57    -12.46   -2.89  O2
-  O[18O](g)       -12.27    -15.16   -2.89  O[18O]
+  O2(g)           -10.66    -13.56   -2.89  O2
+  O[18O](g)       -13.36    -16.26   -2.89  O[18O]
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -50199,12 +50160,12 @@ Calcite                                     4.06e-02
 
 Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
 Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
-Alpha 18O O2(aq)/H2O(l)                           1    -2.268e-09             0
+Alpha 18O O2(aq)/H2O(l)                           1   -2.2569e-09             0
 Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1   -1.5543e-12             0
+Alpha 18O HCO3-/H2O(l)                            1   -2.7756e-12             0
 Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
 Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1   -1.6459e-09             0
+Alpha 18O CO3-2/H2O(l)                            1   -1.6868e-09             0
 Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
 Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
 Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
@@ -50224,14 +50185,14 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.989      Charge balance
-                                       pe  =  11.416      Adjusted to redox equilibrium
+                                       pe  =  11.121      Adjusted to redox equilibrium
                         Activity of water  =   0.998
                  Ionic strength (mol/kgw)  =   7.138e-03
                        Mass of water (kg)  =   9.971e-01
                  Total alkalinity (eq/kg)  =   4.902e-03
                        Total CO2 (mol/kg)  =   5.840e-03
-                         Temperature (�C)  =  25.00
-                  Electrical balance (eq)  =   3.530e-13
+                         Temperature (°C)  =  25.00
+                  Electrical balance (eq)  =   1.821e-13
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
                                Iterations  =   2
                                   Total H  = 1.110126e+02
@@ -50240,20 +50201,20 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm�/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
    H3O+            1.111e-07   1.027e-07    -6.954    -6.989    -0.034      0.00
    OH-             1.063e-07   9.713e-08    -6.973    -7.013    -0.039     (0)  
    H2O             5.556e+01   9.980e-01     1.745    -0.001     0.000     18.07
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -125.841  -125.840     0.001     (0)  
+   CH4             0.000e+00   0.000e+00  -123.483  -123.483     0.001     (0)  
 C(4)          5.840e-03
    HCO3-           4.703e-03   4.303e-03    -2.328    -2.366    -0.039     (0)  
    CO2             9.958e-04   9.974e-04    -3.002    -3.001     0.001     (0)  
    CaHCO3+         9.932e-05   9.111e-05    -4.003    -4.040    -0.037     (0)  
-   HC[18O]O2-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    HCO2[18O]-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
+   HCO[18O]O-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
+   HC[18O]O2-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    CaCO3           5.461e-06   5.470e-06    -5.263    -5.262     0.001     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CO3-2           2.801e-06   1.962e-06    -5.553    -5.707    -0.155     (0)  
@@ -50261,9 +50222,9 @@ C(4)          5.840e-03
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-   HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HCO[18O]2-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HC[18O]2O-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
+   HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    CO2[18O]-2      1.677e-08   1.175e-08    -7.776    -7.930    -0.155     (0)  
 Ca            2.451e-03
    Ca+2            2.345e-03   1.659e-03    -2.630    -2.780    -0.150     (0)  
@@ -50271,50 +50232,50 @@ Ca            2.451e-03
    CaCO3           5.461e-06   5.470e-06    -5.263    -5.262     0.001     (0)  
    CaH[13C]O3+     1.109e-06   1.017e-06    -5.955    -5.993    -0.037     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    Ca[13C]O3       6.087e-08   6.097e-08    -7.216    -7.215     0.001     (0)  
    CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-H(0)          2.201e-40
-   H2              1.100e-40   1.102e-40   -39.958   -39.958     0.001     (0)  
-O(0)          6.850e-13
-   O2              3.411e-13   3.417e-13   -12.467   -12.466     0.001     (0)  
-   O[18O]          1.361e-15   1.363e-15   -14.866   -14.865     0.001     (0)  
+H(0)          8.549e-40
+   H2              4.275e-40   4.282e-40   -39.369   -39.368     0.001     (0)  
+O(0)          4.540e-14
+   O2              2.261e-14   2.265e-14   -13.646   -13.645     0.001     (0)  
+   O[18O]          9.023e-17   9.038e-17   -16.045   -16.044     0.001     (0)  
 [13C](-4)     0.000e+00
-   [13C]H4         0.000e+00   0.000e+00  -127.797  -127.796     0.001     (0)  
+   [13C]H4         0.000e+00   0.000e+00  -125.439  -125.439     0.001     (0)  
 [13C](4)      6.510e-05
    H[13C]O3-       5.251e-05   4.804e-05    -4.280    -4.318    -0.039     (0)  
    [13C]O2         1.102e-05   1.104e-05    -4.958    -4.957     0.001     (0)  
    CaH[13C]O3+     1.109e-06   1.017e-06    -5.955    -5.993    -0.037     (0)  
-   H[13C][18O]O2-   1.048e-07   9.585e-08    -6.980    -7.018    -0.039     (0)  
-   H[13C]O[18O]O-   1.048e-07   9.585e-08    -6.980    -7.018    -0.039     (0)  
    H[13C]O2[18O]-   1.048e-07   9.585e-08    -6.980    -7.018    -0.039     (0)  
+   H[13C]O[18O]O-   1.048e-07   9.585e-08    -6.980    -7.018    -0.039     (0)  
+   H[13C][18O]O2-   1.048e-07   9.585e-08    -6.980    -7.018    -0.039     (0)  
    Ca[13C]O3       6.087e-08   6.097e-08    -7.216    -7.215     0.001     (0)  
    [13C]O[18O]     4.583e-08   4.590e-08    -7.339    -7.338     0.001     (0)  
    [13C]O3-2       3.123e-08   2.188e-08    -7.505    -7.660    -0.155     (0)  
-   CaH[13C][18O]O2+   2.212e-09   2.029e-09    -8.655    -8.693    -0.037     (0)  
    CaH[13C]O2[18O]+   2.212e-09   2.029e-09    -8.655    -8.693    -0.037     (0)  
    CaH[13C]O[18O]O+   2.212e-09   2.029e-09    -8.655    -8.693    -0.037     (0)  
+   CaH[13C][18O]O2+   2.212e-09   2.029e-09    -8.655    -8.693    -0.037     (0)  
    Ca[13C]O2[18O]   3.644e-10   3.650e-10    -9.438    -9.438     0.001     (0)  
-   H[13C][18O]O[18O]-   2.090e-10   1.912e-10    -9.680    -9.718    -0.039     (0)  
-   H[13C][18O]2O-   2.090e-10   1.912e-10    -9.680    -9.718    -0.039     (0)  
    H[13C]O[18O]2-   2.090e-10   1.912e-10    -9.680    -9.718    -0.039     (0)  
+   H[13C][18O]2O-   2.090e-10   1.912e-10    -9.680    -9.718    -0.039     (0)  
+   H[13C][18O]O[18O]-   2.090e-10   1.912e-10    -9.680    -9.718    -0.039     (0)  
    [13C]O2[18O]-2   1.869e-10   1.309e-10    -9.728    -9.883    -0.155     (0)  
 [14C](-4)     0.000e+00
-   [14C]H4         0.000e+00   0.000e+00  -138.904  -138.903     0.001     (0)  
+   [14C]H4         0.000e+00   0.000e+00  -136.547  -136.546     0.001     (0)  
 [14C](4)      5.118e-16
    H[14C]O3-       4.134e-16   3.782e-16   -15.384   -15.422    -0.039     (0)  
    [14C]O2         8.602e-17   8.616e-17   -16.065   -16.065     0.001     (0)  
    CaH[14C]O3+     8.730e-18   8.008e-18   -17.059   -17.096    -0.037     (0)  
-   H[14C][18O]O2-   8.248e-19   7.546e-19   -18.084   -18.122    -0.039     (0)  
-   H[14C]O[18O]O-   8.248e-19   7.546e-19   -18.084   -18.122    -0.039     (0)  
    H[14C]O2[18O]-   8.248e-19   7.546e-19   -18.084   -18.122    -0.039     (0)  
+   H[14C]O[18O]O-   8.248e-19   7.546e-19   -18.084   -18.122    -0.039     (0)  
+   H[14C][18O]O2-   8.248e-19   7.546e-19   -18.084   -18.122    -0.039     (0)  
    Ca[14C]O3       4.786e-19   4.794e-19   -18.320   -18.319     0.001     (0)  
    [14C]O[18O]     3.577e-19   3.583e-19   -18.446   -18.446     0.001     (0)  
    [14C]O3-2       2.455e-19   1.720e-19   -18.610   -18.765    -0.155     (0)  
    CaH[14C]O2[18O]+   1.742e-20   1.598e-20   -19.759   -19.796    -0.037     (0)  
-   CaH[14C][18O]O2+   1.742e-20   1.598e-20   -19.759   -19.796    -0.037     (0)  
    CaH[14C]O[18O]O+   1.742e-20   1.598e-20   -19.759   -19.796    -0.037     (0)  
+   CaH[14C][18O]O2+   1.742e-20   1.598e-20   -19.759   -19.796    -0.037     (0)  
    Ca[14C]O2[18O]   2.865e-21   2.869e-21   -20.543   -20.542     0.001     (0)  
    H[14C]O[18O]2-   1.646e-21   1.506e-21   -20.784   -20.822    -0.039     (0)  
    H[14C][18O]2O-   1.646e-21   1.506e-21   -20.784   -20.822    -0.039     (0)  
@@ -50323,29 +50284,29 @@ O(0)          6.850e-13
 [18O](-2)     1.109e-01
    H2[18O]         1.108e-01   1.991e-03    -0.955    -2.701    -1.746     (0)  
    HCO2[18O]-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
-   HC[18O]O2-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    HCO[18O]O-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
+   HC[18O]O2-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-[18O](0)      1.364e-15
-   O[18O]          1.361e-15   1.363e-15   -14.866   -14.865     0.001     (0)  
-   [18O]2          1.358e-18   1.360e-18   -17.867   -17.866     0.001     (0)  
+[18O](0)      9.041e-17
+   O[18O]          9.023e-17   9.038e-17   -16.045   -16.044     0.001     (0)  
+   [18O]2          9.001e-20   9.016e-20   -19.046   -19.045     0.001     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
   [13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
-  [13C]H4(g)     -124.94   -127.80   -2.86  [13C]H4
+  [13C]H4(g)     -122.58   -125.44   -2.86  [13C]H4
   [13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
   [13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
   [14C][18O]2(g)  -19.96    -21.46   -1.50  [14C][18O]2
-  [14C]H4(g)     -136.04   -138.90   -2.86  [14C]H4
+  [14C]H4(g)     -133.69   -136.55   -2.86  [14C]H4
   [14C]O2(g)      -14.60    -16.06   -1.47  [14C]O2
   [14C]O[18O](g)  -16.98    -18.76   -1.79  [14C]O[18O]
-  [18O]2(g)       -15.58    -17.87   -2.29  [18O]2
+  [18O]2(g)       -16.75    -19.04   -2.29  [18O]2
   C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
   Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
   Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
@@ -50359,14 +50320,14 @@ O(0)          6.850e-13
   CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
   CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
   Calcite          -0.01     -8.49   -8.48  CaCO3
-  CH4(g)         -122.98   -125.84   -2.86  CH4
+  CH4(g)         -120.62   -123.48   -2.86  CH4
   CO2(g)           -1.53     -3.00   -1.47  CO2
   CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-  H2(g)           -36.81    -39.96   -3.15  H2
+  H2(g)           -36.22    -39.37   -3.15  H2
   H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
   H2O(g)           -1.51     -0.00    1.51  H2O
-  O2(g)            -9.57    -12.47   -2.89  O2
-  O[18O](g)       -12.27    -15.17   -2.89  O[18O]
+  O2(g)           -10.75    -13.64   -2.89  O2
+  O[18O](g)       -13.45    -16.34   -2.89  O[18O]
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -50456,12 +50417,12 @@ Calcite                                     4.11e-02
 
 Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
 Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
-Alpha 18O O2(aq)/H2O(l)                           1   -2.2519e-09             0
+Alpha 18O O2(aq)/H2O(l)                           1   -2.2414e-09             0
 Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1   -1.9984e-12             0
+Alpha 18O HCO3-/H2O(l)                            1   -7.7716e-12             0
 Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
 Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1   -1.5415e-09             0
+Alpha 18O CO3-2/H2O(l)                            1   -1.6523e-09             0
 Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
 Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
 Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
@@ -50481,14 +50442,14 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.989      Charge balance
-                                       pe  =  11.420      Adjusted to redox equilibrium
+                                       pe  =  11.129      Adjusted to redox equilibrium
                         Activity of water  =   0.998
                  Ionic strength (mol/kgw)  =   7.138e-03
                        Mass of water (kg)  =   9.971e-01
                  Total alkalinity (eq/kg)  =   4.902e-03
                        Total CO2 (mol/kg)  =   5.840e-03
-                         Temperature (�C)  =  25.00
-                  Electrical balance (eq)  =   3.530e-13
+                         Temperature (°C)  =  25.00
+                  Electrical balance (eq)  =   1.821e-13
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
                                Iterations  =   2
                                   Total H  = 1.110126e+02
@@ -50497,30 +50458,30 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm�/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
    H3O+            1.111e-07   1.027e-07    -6.954    -6.989    -0.034      0.00
    OH-             1.063e-07   9.713e-08    -6.973    -7.013    -0.039     (0)  
    H2O             5.556e+01   9.980e-01     1.745    -0.001     0.000     18.07
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -125.871  -125.871     0.001     (0)  
+   CH4             0.000e+00   0.000e+00  -123.546  -123.545     0.001     (0)  
 C(4)          5.840e-03
    HCO3-           4.703e-03   4.303e-03    -2.328    -2.366    -0.039     (0)  
    CO2             9.958e-04   9.974e-04    -3.002    -3.001     0.001     (0)  
    CaHCO3+         9.932e-05   9.111e-05    -4.003    -4.040    -0.037     (0)  
-   HCO[18O]O-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    HCO2[18O]-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
+   HCO[18O]O-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    HC[18O]O2-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    CaCO3           5.461e-06   5.470e-06    -5.263    -5.262     0.001     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CO3-2           2.801e-06   1.962e-06    -5.553    -5.707    -0.155     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-   HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HCO[18O]2-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HC[18O]2O-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
+   HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    CO2[18O]-2      1.677e-08   1.175e-08    -7.776    -7.930    -0.155     (0)  
 Ca            2.451e-03
    Ca+2            2.345e-03   1.659e-03    -2.630    -2.780    -0.150     (0)  
@@ -50528,23 +50489,23 @@ Ca            2.451e-03
    CaCO3           5.461e-06   5.470e-06    -5.263    -5.262     0.001     (0)  
    CaH[13C]O3+     1.109e-06   1.017e-06    -5.955    -5.993    -0.037     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    Ca[13C]O3       6.087e-08   6.097e-08    -7.216    -7.215     0.001     (0)  
    CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-H(0)          2.162e-40
-   H2              1.081e-40   1.083e-40   -39.966   -39.965     0.001     (0)  
-O(0)          7.097e-13
-   O2              3.535e-13   3.540e-13   -12.452   -12.451     0.001     (0)  
-   O[18O]          1.410e-15   1.413e-15   -14.851   -14.850     0.001     (0)  
+H(0)          8.248e-40
+   H2              4.124e-40   4.131e-40   -39.385   -39.384     0.001     (0)  
+O(0)          4.878e-14
+   O2              2.429e-14   2.433e-14   -13.614   -13.614     0.001     (0)  
+   O[18O]          9.695e-17   9.711e-17   -16.013   -16.013     0.001     (0)  
 [13C](-4)     0.000e+00
-   [13C]H4         0.000e+00   0.000e+00  -127.827  -127.827     0.001     (0)  
+   [13C]H4         0.000e+00   0.000e+00  -125.502  -125.501     0.001     (0)  
 [13C](4)      6.510e-05
    H[13C]O3-       5.251e-05   4.804e-05    -4.280    -4.318    -0.039     (0)  
    [13C]O2         1.102e-05   1.104e-05    -4.958    -4.957     0.001     (0)  
    CaH[13C]O3+     1.109e-06   1.017e-06    -5.955    -5.993    -0.037     (0)  
-   H[13C]O[18O]O-   1.048e-07   9.585e-08    -6.980    -7.018    -0.039     (0)  
    H[13C]O2[18O]-   1.048e-07   9.585e-08    -6.980    -7.018    -0.039     (0)  
+   H[13C]O[18O]O-   1.048e-07   9.585e-08    -6.980    -7.018    -0.039     (0)  
    H[13C][18O]O2-   1.048e-07   9.585e-08    -6.980    -7.018    -0.039     (0)  
    Ca[13C]O3       6.087e-08   6.097e-08    -7.216    -7.215     0.001     (0)  
    [13C]O[18O]     4.583e-08   4.590e-08    -7.339    -7.338     0.001     (0)  
@@ -50553,56 +50514,56 @@ O(0)          7.097e-13
    CaH[13C]O[18O]O+   2.212e-09   2.029e-09    -8.655    -8.693    -0.037     (0)  
    CaH[13C][18O]O2+   2.212e-09   2.029e-09    -8.655    -8.693    -0.037     (0)  
    Ca[13C]O2[18O]   3.644e-10   3.650e-10    -9.438    -9.438     0.001     (0)  
-   H[13C][18O]O[18O]-   2.090e-10   1.912e-10    -9.680    -9.718    -0.039     (0)  
-   H[13C][18O]2O-   2.090e-10   1.912e-10    -9.680    -9.718    -0.039     (0)  
    H[13C]O[18O]2-   2.090e-10   1.912e-10    -9.680    -9.718    -0.039     (0)  
+   H[13C][18O]2O-   2.090e-10   1.912e-10    -9.680    -9.718    -0.039     (0)  
+   H[13C][18O]O[18O]-   2.090e-10   1.912e-10    -9.680    -9.718    -0.039     (0)  
    [13C]O2[18O]-2   1.869e-10   1.309e-10    -9.728    -9.883    -0.155     (0)  
 [14C](-4)     0.000e+00
-   [14C]H4         0.000e+00   0.000e+00  -138.940  -138.939     0.001     (0)  
+   [14C]H4         0.000e+00   0.000e+00  -136.614  -136.613     0.001     (0)  
 [14C](4)      5.063e-16
    H[14C]O3-       4.090e-16   3.742e-16   -15.388   -15.427    -0.039     (0)  
    [14C]O2         8.510e-17   8.524e-17   -16.070   -16.069     0.001     (0)  
    CaH[14C]O3+     8.637e-18   7.923e-18   -17.064   -17.101    -0.037     (0)  
-   H[14C][18O]O2-   8.160e-19   7.466e-19   -18.088   -18.127    -0.039     (0)  
-   H[14C]O[18O]O-   8.160e-19   7.466e-19   -18.088   -18.127    -0.039     (0)  
    H[14C]O2[18O]-   8.160e-19   7.466e-19   -18.088   -18.127    -0.039     (0)  
+   H[14C]O[18O]O-   8.160e-19   7.466e-19   -18.088   -18.127    -0.039     (0)  
+   H[14C][18O]O2-   8.160e-19   7.466e-19   -18.088   -18.127    -0.039     (0)  
    Ca[14C]O3       4.735e-19   4.742e-19   -18.325   -18.324     0.001     (0)  
    [14C]O[18O]     3.539e-19   3.545e-19   -18.451   -18.450     0.001     (0)  
    [14C]O3-2       2.429e-19   1.701e-19   -18.615   -18.769    -0.155     (0)  
    CaH[14C]O2[18O]+   1.723e-20   1.581e-20   -19.764   -19.801    -0.037     (0)  
-   CaH[14C][18O]O2+   1.723e-20   1.581e-20   -19.764   -19.801    -0.037     (0)  
    CaH[14C]O[18O]O+   1.723e-20   1.581e-20   -19.764   -19.801    -0.037     (0)  
+   CaH[14C][18O]O2+   1.723e-20   1.581e-20   -19.764   -19.801    -0.037     (0)  
    Ca[14C]O2[18O]   2.834e-21   2.839e-21   -20.548   -20.547     0.001     (0)  
+   H[14C]O[18O]2-   1.628e-21   1.490e-21   -20.788   -20.827    -0.039     (0)  
    H[14C][18O]2O-   1.628e-21   1.490e-21   -20.788   -20.827    -0.039     (0)  
    H[14C][18O]O[18O]-   1.628e-21   1.490e-21   -20.788   -20.827    -0.039     (0)  
-   H[14C]O[18O]2-   1.628e-21   1.490e-21   -20.788   -20.827    -0.039     (0)  
    [14C]O2[18O]-2   1.454e-21   1.018e-21   -20.837   -20.992    -0.155     (0)  
 [18O](-2)     1.109e-01
    H2[18O]         1.108e-01   1.991e-03    -0.955    -2.701    -1.746     (0)  
    HCO2[18O]-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
-   HC[18O]O2-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    HCO[18O]O-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
+   HC[18O]O2-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-[18O](0)      1.413e-15
-   O[18O]          1.410e-15   1.413e-15   -14.851   -14.850     0.001     (0)  
-   [18O]2          1.407e-18   1.409e-18   -17.852   -17.851     0.001     (0)  
+   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+[18O](0)      9.714e-17
+   O[18O]          9.695e-17   9.711e-17   -16.013   -16.013     0.001     (0)  
+   [18O]2          9.671e-20   9.687e-20   -19.015   -19.014     0.001     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
   [13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
-  [13C]H4(g)     -124.97   -127.83   -2.86  [13C]H4
+  [13C]H4(g)     -122.64   -125.50   -2.86  [13C]H4
   [13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
   [13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
   [14C][18O]2(g)  -19.97    -21.47   -1.50  [14C][18O]2
-  [14C]H4(g)     -136.08   -138.94   -2.86  [14C]H4
+  [14C]H4(g)     -133.75   -136.61   -2.86  [14C]H4
   [14C]O2(g)      -14.60    -16.07   -1.47  [14C]O2
   [14C]O[18O](g)  -16.98    -18.77   -1.79  [14C]O[18O]
-  [18O]2(g)       -15.56    -17.85   -2.29  [18O]2
+  [18O]2(g)       -16.72    -19.01   -2.29  [18O]2
   C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
   Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
   Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
@@ -50616,14 +50577,14 @@ O(0)          7.097e-13
   CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
   CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
   Calcite          -0.01     -8.49   -8.48  CaCO3
-  CH4(g)         -123.01   -125.87   -2.86  CH4
+  CH4(g)         -120.69   -123.55   -2.86  CH4
   CO2(g)           -1.53     -3.00   -1.47  CO2
   CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-  H2(g)           -36.82    -39.97   -3.15  H2
+  H2(g)           -36.23    -39.38   -3.15  H2
   H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
   H2O(g)           -1.51     -0.00    1.51  H2O
-  O2(g)            -9.56    -12.45   -2.89  O2
-  O[18O](g)       -12.26    -15.15   -2.89  O[18O]
+  O2(g)           -10.72    -13.61   -2.89  O2
+  O[18O](g)       -13.42    -16.31   -2.89  O[18O]
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -50693,7 +50654,7 @@ Calcite                                     4.16e-02
      R(18O) H3O+         	 2.04134e-03	         18.022  permil    
      R(18O) O2(aq)       	 1.99520e-03	        -4.9856  permil    
      R(13C) CO2(aq)      	 1.10678e-02	        -10.055  permil    
-     R(14C) CO2(aq)      	 8.45610e-14	         7.1912  pmc       
+     R(14C) CO2(aq)      	 8.45609e-14	         7.1912  pmc       
      R(18O) CO2(aq)      	 2.07917e-03	         36.889  permil    
      R(18O) HCO3-        	 1.99520e-03	        -4.9856  permil    
      R(13C) HCO3-        	 1.11641e-02	        -1.4427  permil    
@@ -50713,12 +50674,12 @@ Calcite                                     4.16e-02
 
 Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
 Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
-Alpha 18O O2(aq)/H2O(l)                           1   -2.2736e-09             0
+Alpha 18O O2(aq)/H2O(l)                           1   -2.2623e-09             0
 Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1   -2.7756e-12             0
+Alpha 18O HCO3-/H2O(l)                            1             0             0
 Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
 Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1   -1.4898e-09             0
+Alpha 18O CO3-2/H2O(l)                            1   -1.6659e-09             0
 Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
 Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
 Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
@@ -50738,14 +50699,14 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.989      Charge balance
-                                       pe  =  11.419      Adjusted to redox equilibrium
+                                       pe  =  11.095      Adjusted to redox equilibrium
                         Activity of water  =   0.998
                  Ionic strength (mol/kgw)  =   7.138e-03
                        Mass of water (kg)  =   9.971e-01
                  Total alkalinity (eq/kg)  =   4.902e-03
                        Total CO2 (mol/kg)  =   5.840e-03
-                         Temperature (�C)  =  25.00
-                  Electrical balance (eq)  =   3.530e-13
+                         Temperature (°C)  =  25.00
+                  Electrical balance (eq)  =   1.821e-13
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
                                Iterations  =   2
                                   Total H  = 1.110126e+02
@@ -50754,20 +50715,20 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm�/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
    H3O+            1.111e-07   1.027e-07    -6.954    -6.989    -0.034      0.00
    OH-             1.063e-07   9.713e-08    -6.973    -7.013    -0.039     (0)  
    H2O             5.556e+01   9.980e-01     1.745    -0.001     0.000     18.07
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -125.864  -125.863     0.001     (0)  
+   CH4             0.000e+00   0.000e+00  -123.275  -123.275     0.001     (0)  
 C(4)          5.840e-03
    HCO3-           4.703e-03   4.303e-03    -2.328    -2.366    -0.039     (0)  
    CO2             9.958e-04   9.974e-04    -3.002    -3.001     0.001     (0)  
    CaHCO3+         9.932e-05   9.111e-05    -4.003    -4.040    -0.037     (0)  
    HCO2[18O]-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
-   HC[18O]O2-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    HCO[18O]O-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
+   HC[18O]O2-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    CaCO3           5.461e-06   5.470e-06    -5.263    -5.262     0.001     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CO3-2           2.801e-06   1.962e-06    -5.553    -5.707    -0.155     (0)  
@@ -50775,9 +50736,9 @@ C(4)          5.840e-03
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-   HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HCO[18O]2-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HC[18O]2O-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
+   HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    CO2[18O]-2      1.677e-08   1.175e-08    -7.776    -7.930    -0.155     (0)  
 Ca            2.451e-03
    Ca+2            2.345e-03   1.659e-03    -2.630    -2.780    -0.150     (0)  
@@ -50785,81 +50746,81 @@ Ca            2.451e-03
    CaCO3           5.461e-06   5.470e-06    -5.263    -5.262     0.001     (0)  
    CaH[13C]O3+     1.109e-06   1.017e-06    -5.955    -5.993    -0.037     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    Ca[13C]O3       6.087e-08   6.097e-08    -7.216    -7.215     0.001     (0)  
    CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-H(0)          2.171e-40
-   H2              1.086e-40   1.087e-40   -39.964   -39.964     0.001     (0)  
-O(0)          7.038e-13
-   O2              3.505e-13   3.511e-13   -12.455   -12.455     0.001     (0)  
-   O[18O]          1.399e-15   1.401e-15   -14.854   -14.854     0.001     (0)  
+H(0)          9.636e-40
+   H2              4.818e-40   4.826e-40   -39.317   -39.316     0.001     (0)  
+O(0)          3.574e-14
+   O2              1.780e-14   1.783e-14   -13.750   -13.749     0.001     (0)  
+   O[18O]          7.102e-17   7.114e-17   -16.149   -16.148     0.001     (0)  
 [13C](-4)     0.000e+00
-   [13C]H4         0.000e+00   0.000e+00  -127.820  -127.819     0.001     (0)  
+   [13C]H4         0.000e+00   0.000e+00  -125.231  -125.231     0.001     (0)  
 [13C](4)      6.510e-05
    H[13C]O3-       5.251e-05   4.804e-05    -4.280    -4.318    -0.039     (0)  
    [13C]O2         1.102e-05   1.104e-05    -4.958    -4.957     0.001     (0)  
    CaH[13C]O3+     1.109e-06   1.017e-06    -5.955    -5.993    -0.037     (0)  
    H[13C]O2[18O]-   1.048e-07   9.585e-08    -6.980    -7.018    -0.039     (0)  
-   H[13C][18O]O2-   1.048e-07   9.585e-08    -6.980    -7.018    -0.039     (0)  
    H[13C]O[18O]O-   1.048e-07   9.585e-08    -6.980    -7.018    -0.039     (0)  
+   H[13C][18O]O2-   1.048e-07   9.585e-08    -6.980    -7.018    -0.039     (0)  
    Ca[13C]O3       6.087e-08   6.097e-08    -7.216    -7.215     0.001     (0)  
    [13C]O[18O]     4.583e-08   4.591e-08    -7.339    -7.338     0.001     (0)  
    [13C]O3-2       3.123e-08   2.188e-08    -7.505    -7.660    -0.155     (0)  
+   CaH[13C]O2[18O]+   2.212e-09   2.029e-09    -8.655    -8.693    -0.037     (0)  
    CaH[13C]O[18O]O+   2.212e-09   2.029e-09    -8.655    -8.693    -0.037     (0)  
    CaH[13C][18O]O2+   2.212e-09   2.029e-09    -8.655    -8.693    -0.037     (0)  
-   CaH[13C]O2[18O]+   2.212e-09   2.029e-09    -8.655    -8.693    -0.037     (0)  
    Ca[13C]O2[18O]   3.644e-10   3.650e-10    -9.438    -9.438     0.001     (0)  
-   H[13C][18O]O[18O]-   2.090e-10   1.912e-10    -9.680    -9.718    -0.039     (0)  
-   H[13C][18O]2O-   2.090e-10   1.912e-10    -9.680    -9.718    -0.039     (0)  
    H[13C]O[18O]2-   2.090e-10   1.912e-10    -9.680    -9.718    -0.039     (0)  
+   H[13C][18O]2O-   2.090e-10   1.912e-10    -9.680    -9.718    -0.039     (0)  
+   H[13C][18O]O[18O]-   2.090e-10   1.912e-10    -9.680    -9.718    -0.039     (0)  
    [13C]O2[18O]-2   1.869e-10   1.309e-10    -9.728    -9.883    -0.155     (0)  
 [14C](-4)     0.000e+00
-   [14C]H4         0.000e+00   0.000e+00  -138.937  -138.936     0.001     (0)  
+   [14C]H4         0.000e+00   0.000e+00  -136.348  -136.348     0.001     (0)  
 [14C](4)      5.010e-16
    H[14C]O3-       4.047e-16   3.702e-16   -15.393   -15.432    -0.039     (0)  
    [14C]O2         8.421e-17   8.434e-17   -16.075   -16.074     0.001     (0)  
    CaH[14C]O3+     8.546e-18   7.839e-18   -17.068   -17.106    -0.037     (0)  
-   H[14C][18O]O2-   8.074e-19   7.387e-19   -18.093   -18.132    -0.039     (0)  
-   H[14C]O[18O]O-   8.074e-19   7.387e-19   -18.093   -18.132    -0.039     (0)  
    H[14C]O2[18O]-   8.074e-19   7.387e-19   -18.093   -18.132    -0.039     (0)  
+   H[14C]O[18O]O-   8.074e-19   7.387e-19   -18.093   -18.132    -0.039     (0)  
+   H[14C][18O]O2-   8.074e-19   7.387e-19   -18.093   -18.132    -0.039     (0)  
    Ca[14C]O3       4.685e-19   4.692e-19   -18.329   -18.329     0.001     (0)  
    [14C]O[18O]     3.502e-19   3.507e-19   -18.456   -18.455     0.001     (0)  
    [14C]O3-2       2.403e-19   1.684e-19   -18.619   -18.774    -0.155     (0)  
    CaH[14C]O2[18O]+   1.705e-20   1.564e-20   -19.768   -19.806    -0.037     (0)  
-   CaH[14C][18O]O2+   1.705e-20   1.564e-20   -19.768   -19.806    -0.037     (0)  
    CaH[14C]O[18O]O+   1.705e-20   1.564e-20   -19.768   -19.806    -0.037     (0)  
+   CaH[14C][18O]O2+   1.705e-20   1.564e-20   -19.768   -19.806    -0.037     (0)  
    Ca[14C]O2[18O]   2.804e-21   2.809e-21   -20.552   -20.551     0.001     (0)  
-   H[14C][18O]O[18O]-   1.611e-21   1.474e-21   -20.793   -20.832    -0.039     (0)  
    H[14C]O[18O]2-   1.611e-21   1.474e-21   -20.793   -20.832    -0.039     (0)  
    H[14C][18O]2O-   1.611e-21   1.474e-21   -20.793   -20.832    -0.039     (0)  
+   H[14C][18O]O[18O]-   1.611e-21   1.474e-21   -20.793   -20.832    -0.039     (0)  
    [14C]O2[18O]-2   1.438e-21   1.008e-21   -20.842   -20.997    -0.155     (0)  
 [18O](-2)     1.109e-01
    H2[18O]         1.108e-01   1.991e-03    -0.955    -2.701    -1.746     (0)  
    HCO2[18O]-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
-   HC[18O]O2-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    HCO[18O]O-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
+   HC[18O]O2-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-[18O](0)      1.401e-15
-   O[18O]          1.399e-15   1.401e-15   -14.854   -14.854     0.001     (0)  
-   [18O]2          1.395e-18   1.398e-18   -17.855   -17.855     0.001     (0)  
+[18O](0)      7.116e-17
+   O[18O]          7.102e-17   7.114e-17   -16.149   -16.148     0.001     (0)  
+   [18O]2          7.085e-20   7.097e-20   -19.150   -19.149     0.001     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
   [13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
-  [13C]H4(g)     -124.96   -127.82   -2.86  [13C]H4
+  [13C]H4(g)     -122.37   -125.23   -2.86  [13C]H4
   [13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
   [13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
   [14C][18O]2(g)  -19.97    -21.47   -1.50  [14C][18O]2
-  [14C]H4(g)     -136.08   -138.94   -2.86  [14C]H4
+  [14C]H4(g)     -133.49   -136.35   -2.86  [14C]H4
   [14C]O2(g)      -14.61    -16.07   -1.47  [14C]O2
   [14C]O[18O](g)  -16.99    -18.77   -1.79  [14C]O[18O]
-  [18O]2(g)       -15.56    -17.85   -2.29  [18O]2
+  [18O]2(g)       -16.86    -19.15   -2.29  [18O]2
   C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
   Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
   Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
@@ -50873,14 +50834,14 @@ O(0)          7.038e-13
   CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
   CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
   Calcite          -0.01     -8.49   -8.48  CaCO3
-  CH4(g)         -123.00   -125.86   -2.86  CH4
+  CH4(g)         -120.41   -123.27   -2.86  CH4
   CO2(g)           -1.53     -3.00   -1.47  CO2
   CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-  H2(g)           -36.81    -39.96   -3.15  H2
+  H2(g)           -36.17    -39.32   -3.15  H2
   H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
   H2O(g)           -1.51     -0.00    1.51  H2O
-  O2(g)            -9.56    -12.45   -2.89  O2
-  O[18O](g)       -12.26    -15.15   -2.89  O[18O]
+  O2(g)           -10.86    -13.75   -2.89  O2
+  O[18O](g)       -13.56    -16.45   -2.89  O[18O]
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -50950,7 +50911,7 @@ Calcite                                     4.21e-02
      R(18O) H3O+         	 2.04134e-03	         18.023  permil    
      R(18O) O2(aq)       	 1.99520e-03	        -4.9854  permil    
      R(13C) CO2(aq)      	 1.10680e-02	        -10.039  permil    
-     R(14C) CO2(aq)      	 8.36784e-14	         7.1162  pmc       
+     R(14C) CO2(aq)      	 8.36783e-14	         7.1162  pmc       
      R(18O) CO2(aq)      	 2.07917e-03	         36.889  permil    
      R(18O) HCO3-        	 1.99520e-03	        -4.9854  permil    
      R(13C) HCO3-        	 1.11642e-02	        -1.4267  permil    
@@ -50970,12 +50931,12 @@ Calcite                                     4.21e-02
 
 Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
 Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
-Alpha 18O O2(aq)/H2O(l)                           1   -2.2675e-09             0
+Alpha 18O O2(aq)/H2O(l)                           1   -2.2546e-09             0
 Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1   -1.3323e-12             0
+Alpha 18O HCO3-/H2O(l)                            1   -8.8818e-13             0
 Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
 Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1   -1.6791e-09             0
+Alpha 18O CO3-2/H2O(l)                            1   -1.6509e-09             0
 Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
 Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
 Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
@@ -50995,14 +50956,14 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.989      Charge balance
-                                       pe  =  11.415      Adjusted to redox equilibrium
+                                       pe  =  11.029      Adjusted to redox equilibrium
                         Activity of water  =   0.998
                  Ionic strength (mol/kgw)  =   7.138e-03
                        Mass of water (kg)  =   9.971e-01
                  Total alkalinity (eq/kg)  =   4.902e-03
                        Total CO2 (mol/kg)  =   5.840e-03
-                         Temperature (�C)  =  25.00
-                  Electrical balance (eq)  =   3.530e-13
+                         Temperature (°C)  =  25.00
+                  Electrical balance (eq)  =   1.821e-13
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
                                Iterations  =   2
                                   Total H  = 1.110126e+02
@@ -51011,30 +50972,30 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm�/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
    H3O+            1.111e-07   1.027e-07    -6.954    -6.989    -0.034      0.00
    OH-             1.063e-07   9.713e-08    -6.973    -7.013    -0.039     (0)  
    H2O             5.556e+01   9.980e-01     1.745    -0.001     0.000     18.07
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -125.835  -125.834     0.001     (0)  
+   CH4             0.000e+00   0.000e+00  -122.741  -122.740     0.001     (0)  
 C(4)          5.840e-03
    HCO3-           4.703e-03   4.303e-03    -2.328    -2.366    -0.039     (0)  
    CO2             9.958e-04   9.974e-04    -3.002    -3.001     0.001     (0)  
    CaHCO3+         9.932e-05   9.111e-05    -4.003    -4.040    -0.037     (0)  
-   HC[18O]O2-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    HCO2[18O]-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
+   HCO[18O]O-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
+   HC[18O]O2-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    CaCO3           5.461e-06   5.470e-06    -5.263    -5.262     0.001     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CO3-2           2.801e-06   1.962e-06    -5.553    -5.707    -0.155     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-   HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HCO[18O]2-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HC[18O]2O-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
+   HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    CO2[18O]-2      1.677e-08   1.175e-08    -7.776    -7.930    -0.155     (0)  
 Ca            2.451e-03
    Ca+2            2.345e-03   1.659e-03    -2.630    -2.780    -0.150     (0)  
@@ -51042,50 +51003,50 @@ Ca            2.451e-03
    CaCO3           5.461e-06   5.470e-06    -5.263    -5.262     0.001     (0)  
    CaH[13C]O3+     1.109e-06   1.017e-06    -5.955    -5.993    -0.037     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    Ca[13C]O3       6.088e-08   6.098e-08    -7.216    -7.215     0.001     (0)  
    CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-H(0)          2.209e-40
-   H2              1.104e-40   1.106e-40   -39.957   -39.956     0.001     (0)  
-O(0)          6.802e-13
-   O2              3.388e-13   3.393e-13   -12.470   -12.469     0.001     (0)  
-   O[18O]          1.352e-15   1.354e-15   -14.869   -14.868     0.001     (0)  
+H(0)          1.311e-39
+   H2              6.555e-40   6.565e-40   -39.183   -39.183     0.001     (0)  
+O(0)          1.931e-14
+   O2              9.616e-15   9.632e-15   -14.017   -14.016     0.001     (0)  
+   O[18O]          3.837e-17   3.843e-17   -16.416   -16.415     0.001     (0)  
 [13C](-4)     0.000e+00
-   [13C]H4         0.000e+00   0.000e+00  -127.790  -127.790     0.001     (0)  
+   [13C]H4         0.000e+00   0.000e+00  -124.697  -124.696     0.001     (0)  
 [13C](4)      6.510e-05
    H[13C]O3-       5.251e-05   4.804e-05    -4.280    -4.318    -0.039     (0)  
    [13C]O2         1.102e-05   1.104e-05    -4.958    -4.957     0.001     (0)  
    CaH[13C]O3+     1.109e-06   1.017e-06    -5.955    -5.993    -0.037     (0)  
-   H[13C][18O]O2-   1.048e-07   9.585e-08    -6.980    -7.018    -0.039     (0)  
-   H[13C]O[18O]O-   1.048e-07   9.585e-08    -6.980    -7.018    -0.039     (0)  
    H[13C]O2[18O]-   1.048e-07   9.585e-08    -6.980    -7.018    -0.039     (0)  
+   H[13C]O[18O]O-   1.048e-07   9.585e-08    -6.980    -7.018    -0.039     (0)  
+   H[13C][18O]O2-   1.048e-07   9.585e-08    -6.980    -7.018    -0.039     (0)  
    Ca[13C]O3       6.088e-08   6.098e-08    -7.216    -7.215     0.001     (0)  
    [13C]O[18O]     4.583e-08   4.591e-08    -7.339    -7.338     0.001     (0)  
    [13C]O3-2       3.123e-08   2.188e-08    -7.505    -7.660    -0.155     (0)  
-   CaH[13C][18O]O2+   2.212e-09   2.030e-09    -8.655    -8.693    -0.037     (0)  
    CaH[13C]O2[18O]+   2.212e-09   2.030e-09    -8.655    -8.693    -0.037     (0)  
    CaH[13C]O[18O]O+   2.212e-09   2.030e-09    -8.655    -8.693    -0.037     (0)  
+   CaH[13C][18O]O2+   2.212e-09   2.030e-09    -8.655    -8.693    -0.037     (0)  
    Ca[13C]O2[18O]   3.644e-10   3.650e-10    -9.438    -9.438     0.001     (0)  
-   H[13C][18O]O[18O]-   2.090e-10   1.912e-10    -9.680    -9.718    -0.039     (0)  
-   H[13C][18O]2O-   2.090e-10   1.912e-10    -9.680    -9.718    -0.039     (0)  
    H[13C]O[18O]2-   2.090e-10   1.912e-10    -9.680    -9.718    -0.039     (0)  
+   H[13C][18O]2O-   2.090e-10   1.912e-10    -9.680    -9.718    -0.039     (0)  
+   H[13C][18O]O[18O]-   2.090e-10   1.912e-10    -9.680    -9.718    -0.039     (0)  
    [13C]O2[18O]-2   1.869e-10   1.309e-10    -9.728    -9.883    -0.155     (0)  
 [14C](-4)     0.000e+00
-   [14C]H4         0.000e+00   0.000e+00  -138.912  -138.911     0.001     (0)  
+   [14C]H4         0.000e+00   0.000e+00  -135.818  -135.817     0.001     (0)  
 [14C](4)      4.957e-16
    H[14C]O3-       4.005e-16   3.664e-16   -15.397   -15.436    -0.039     (0)  
    [14C]O2         8.333e-17   8.346e-17   -16.079   -16.079     0.001     (0)  
    CaH[14C]O3+     8.456e-18   7.757e-18   -17.073   -17.110    -0.037     (0)  
-   H[14C][18O]O2-   7.990e-19   7.310e-19   -18.097   -18.136    -0.039     (0)  
-   H[14C]O[18O]O-   7.990e-19   7.310e-19   -18.097   -18.136    -0.039     (0)  
    H[14C]O2[18O]-   7.990e-19   7.310e-19   -18.097   -18.136    -0.039     (0)  
+   H[14C]O[18O]O-   7.990e-19   7.310e-19   -18.097   -18.136    -0.039     (0)  
+   H[14C][18O]O2-   7.990e-19   7.310e-19   -18.097   -18.136    -0.039     (0)  
    Ca[14C]O3       4.636e-19   4.643e-19   -18.334   -18.333     0.001     (0)  
    [14C]O[18O]     3.465e-19   3.471e-19   -18.460   -18.460     0.001     (0)  
    [14C]O3-2       2.378e-19   1.666e-19   -18.624   -18.778    -0.155     (0)  
    CaH[14C]O2[18O]+   1.687e-20   1.548e-20   -19.773   -19.810    -0.037     (0)  
-   CaH[14C][18O]O2+   1.687e-20   1.548e-20   -19.773   -19.810    -0.037     (0)  
    CaH[14C]O[18O]O+   1.687e-20   1.548e-20   -19.773   -19.810    -0.037     (0)  
+   CaH[14C][18O]O2+   1.687e-20   1.548e-20   -19.773   -19.810    -0.037     (0)  
    Ca[14C]O2[18O]   2.775e-21   2.779e-21   -20.557   -20.556     0.001     (0)  
    H[14C]O[18O]2-   1.594e-21   1.458e-21   -20.797   -20.836    -0.039     (0)  
    H[14C][18O]2O-   1.594e-21   1.458e-21   -20.797   -20.836    -0.039     (0)  
@@ -51094,29 +51055,29 @@ O(0)          6.802e-13
 [18O](-2)     1.109e-01
    H2[18O]         1.108e-01   1.991e-03    -0.955    -2.701    -1.746     (0)  
    HCO2[18O]-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
-   HC[18O]O2-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    HCO[18O]O-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
+   HC[18O]O2-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-[18O](0)      1.354e-15
-   O[18O]          1.352e-15   1.354e-15   -14.869   -14.868     0.001     (0)  
-   [18O]2          1.349e-18   1.351e-18   -17.870   -17.869     0.001     (0)  
+   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+[18O](0)      3.845e-17
+   O[18O]          3.837e-17   3.843e-17   -16.416   -16.415     0.001     (0)  
+   [18O]2          3.828e-20   3.834e-20   -19.417   -19.416     0.001     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
   [13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
-  [13C]H4(g)     -124.93   -127.79   -2.86  [13C]H4
+  [13C]H4(g)     -121.84   -124.70   -2.86  [13C]H4
   [13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
   [13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
   [14C][18O]2(g)  -19.97    -21.48   -1.50  [14C][18O]2
-  [14C]H4(g)     -136.05   -138.91   -2.86  [14C]H4
+  [14C]H4(g)     -132.96   -135.82   -2.86  [14C]H4
   [14C]O2(g)      -14.61    -16.08   -1.47  [14C]O2
   [14C]O[18O](g)  -16.99    -18.78   -1.79  [14C]O[18O]
-  [18O]2(g)       -15.58    -17.87   -2.29  [18O]2
+  [18O]2(g)       -17.13    -19.42   -2.29  [18O]2
   C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
   Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
   Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
@@ -51130,14 +51091,14 @@ O(0)          6.802e-13
   CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
   CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
   Calcite          -0.01     -8.49   -8.48  CaCO3
-  CH4(g)         -122.97   -125.83   -2.86  CH4
+  CH4(g)         -119.88   -122.74   -2.86  CH4
   CO2(g)           -1.53     -3.00   -1.47  CO2
   CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-  H2(g)           -36.81    -39.96   -3.15  H2
+  H2(g)           -36.03    -39.18   -3.15  H2
   H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
   H2O(g)           -1.51     -0.00    1.51  H2O
-  O2(g)            -9.58    -12.47   -2.89  O2
-  O[18O](g)       -12.28    -15.17   -2.89  O[18O]
+  O2(g)           -11.12    -14.02   -2.89  O2
+  O[18O](g)       -13.82    -16.72   -2.89  O[18O]
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -51227,12 +51188,12 @@ Calcite                                     4.26e-02
 
 Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
 Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
-Alpha 18O O2(aq)/H2O(l)                           1   -2.2342e-09             0
+Alpha 18O O2(aq)/H2O(l)                           1   -2.2206e-09             0
 Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1   -4.5519e-12             0
+Alpha 18O HCO3-/H2O(l)                            1   -7.2164e-12             0
 Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
 Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1   -1.5595e-09             0
+Alpha 18O CO3-2/H2O(l)                            1   -1.6671e-09             0
 Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
 Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
 Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
@@ -51252,14 +51213,14 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.989      Charge balance
-                                       pe  =  11.420      Adjusted to redox equilibrium
+                                       pe  =  11.142      Adjusted to redox equilibrium
                         Activity of water  =   0.998
                  Ionic strength (mol/kgw)  =   7.138e-03
                        Mass of water (kg)  =   9.971e-01
                  Total alkalinity (eq/kg)  =   4.902e-03
                        Total CO2 (mol/kg)  =   5.840e-03
-                         Temperature (�C)  =  25.00
-                  Electrical balance (eq)  =   3.530e-13
+                         Temperature (°C)  =  25.00
+                  Electrical balance (eq)  =   1.821e-13
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
                                Iterations  =   2
                                   Total H  = 1.110126e+02
@@ -51268,19 +51229,19 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm�/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
    H3O+            1.111e-07   1.027e-07    -6.954    -6.989    -0.034      0.00
    OH-             1.063e-07   9.713e-08    -6.973    -7.013    -0.039     (0)  
    H2O             5.556e+01   9.980e-01     1.745    -0.001     0.000     18.07
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -125.871  -125.870     0.001     (0)  
+   CH4             0.000e+00   0.000e+00  -123.649  -123.649     0.001     (0)  
 C(4)          5.840e-03
    HCO3-           4.703e-03   4.303e-03    -2.328    -2.366    -0.039     (0)  
    CO2             9.958e-04   9.974e-04    -3.002    -3.001     0.001     (0)  
    CaHCO3+         9.932e-05   9.111e-05    -4.003    -4.040    -0.037     (0)  
-   HCO[18O]O-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    HCO2[18O]-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
+   HCO[18O]O-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    HC[18O]O2-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    CaCO3           5.461e-06   5.470e-06    -5.263    -5.262     0.001     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
@@ -51289,9 +51250,9 @@ C(4)          5.840e-03
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-   HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HCO[18O]2-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HC[18O]2O-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
+   HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    CO2[18O]-2      1.677e-08   1.175e-08    -7.776    -7.930    -0.155     (0)  
 Ca            2.451e-03
    Ca+2            2.345e-03   1.659e-03    -2.630    -2.780    -0.150     (0)  
@@ -51299,23 +51260,23 @@ Ca            2.451e-03
    CaCO3           5.461e-06   5.470e-06    -5.263    -5.262     0.001     (0)  
    CaH[13C]O3+     1.109e-06   1.017e-06    -5.955    -5.993    -0.037     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    Ca[13C]O3       6.088e-08   6.098e-08    -7.216    -7.215     0.001     (0)  
    CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-H(0)          2.163e-40
-   H2              1.082e-40   1.083e-40   -39.966   -39.965     0.001     (0)  
-O(0)          7.092e-13
-   O2              3.532e-13   3.538e-13   -12.452   -12.451     0.001     (0)  
-   O[18O]          1.409e-15   1.412e-15   -14.851   -14.850     0.001     (0)  
+H(0)          7.770e-40
+   H2              3.885e-40   3.891e-40   -39.411   -39.410     0.001     (0)  
+O(0)          5.497e-14
+   O2              2.738e-14   2.742e-14   -13.563   -13.562     0.001     (0)  
+   O[18O]          1.092e-16   1.094e-16   -15.962   -15.961     0.001     (0)  
 [13C](-4)     0.000e+00
-   [13C]H4         0.000e+00   0.000e+00  -127.827  -127.826     0.001     (0)  
+   [13C]H4         0.000e+00   0.000e+00  -125.605  -125.605     0.001     (0)  
 [13C](4)      6.510e-05
    H[13C]O3-       5.251e-05   4.804e-05    -4.280    -4.318    -0.039     (0)  
    [13C]O2         1.102e-05   1.104e-05    -4.958    -4.957     0.001     (0)  
    CaH[13C]O3+     1.109e-06   1.017e-06    -5.955    -5.993    -0.037     (0)  
-   H[13C]O[18O]O-   1.048e-07   9.585e-08    -6.980    -7.018    -0.039     (0)  
    H[13C]O2[18O]-   1.048e-07   9.585e-08    -6.980    -7.018    -0.039     (0)  
+   H[13C]O[18O]O-   1.048e-07   9.585e-08    -6.980    -7.018    -0.039     (0)  
    H[13C][18O]O2-   1.048e-07   9.585e-08    -6.980    -7.018    -0.039     (0)  
    Ca[13C]O3       6.088e-08   6.098e-08    -7.216    -7.215     0.001     (0)  
    [13C]O[18O]     4.583e-08   4.591e-08    -7.339    -7.338     0.001     (0)  
@@ -51324,56 +51285,56 @@ O(0)          7.092e-13
    CaH[13C]O[18O]O+   2.212e-09   2.030e-09    -8.655    -8.693    -0.037     (0)  
    CaH[13C][18O]O2+   2.212e-09   2.030e-09    -8.655    -8.693    -0.037     (0)  
    Ca[13C]O2[18O]   3.644e-10   3.650e-10    -9.438    -9.438     0.001     (0)  
-   H[13C][18O]O[18O]-   2.090e-10   1.912e-10    -9.680    -9.718    -0.039     (0)  
-   H[13C][18O]2O-   2.090e-10   1.912e-10    -9.680    -9.718    -0.039     (0)  
    H[13C]O[18O]2-   2.090e-10   1.912e-10    -9.680    -9.718    -0.039     (0)  
+   H[13C][18O]2O-   2.090e-10   1.912e-10    -9.680    -9.718    -0.039     (0)  
+   H[13C][18O]O[18O]-   2.090e-10   1.912e-10    -9.680    -9.718    -0.039     (0)  
    [13C]O2[18O]-2   1.869e-10   1.309e-10    -9.728    -9.883    -0.155     (0)  
 [14C](-4)     0.000e+00
-   [14C]H4         0.000e+00   0.000e+00  -138.953  -138.952     0.001     (0)  
+   [14C]H4         0.000e+00   0.000e+00  -136.731  -136.731     0.001     (0)  
 [14C](4)      4.906e-16
    H[14C]O3-       3.963e-16   3.626e-16   -15.402   -15.441    -0.039     (0)  
    [14C]O2         8.247e-17   8.260e-17   -16.084   -16.083     0.001     (0)  
    CaH[14C]O3+     8.369e-18   7.677e-18   -17.077   -17.115    -0.037     (0)  
-   H[14C][18O]O2-   7.907e-19   7.234e-19   -18.102   -18.141    -0.039     (0)  
-   H[14C]O[18O]O-   7.907e-19   7.234e-19   -18.102   -18.141    -0.039     (0)  
    H[14C]O2[18O]-   7.907e-19   7.234e-19   -18.102   -18.141    -0.039     (0)  
+   H[14C]O[18O]O-   7.907e-19   7.234e-19   -18.102   -18.141    -0.039     (0)  
+   H[14C][18O]O2-   7.907e-19   7.234e-19   -18.102   -18.141    -0.039     (0)  
    Ca[14C]O3       4.588e-19   4.595e-19   -18.338   -18.338     0.001     (0)  
    [14C]O[18O]     3.429e-19   3.435e-19   -18.465   -18.464     0.001     (0)  
    [14C]O3-2       2.354e-19   1.649e-19   -18.628   -18.783    -0.155     (0)  
    CaH[14C]O2[18O]+   1.670e-20   1.532e-20   -19.777   -19.815    -0.037     (0)  
-   CaH[14C][18O]O2+   1.670e-20   1.532e-20   -19.777   -19.815    -0.037     (0)  
    CaH[14C]O[18O]O+   1.670e-20   1.532e-20   -19.777   -19.815    -0.037     (0)  
+   CaH[14C][18O]O2+   1.670e-20   1.532e-20   -19.777   -19.815    -0.037     (0)  
    Ca[14C]O2[18O]   2.746e-21   2.751e-21   -20.561   -20.561     0.001     (0)  
+   H[14C]O[18O]2-   1.578e-21   1.443e-21   -20.802   -20.841    -0.039     (0)  
    H[14C][18O]2O-   1.578e-21   1.443e-21   -20.802   -20.841    -0.039     (0)  
    H[14C][18O]O[18O]-   1.578e-21   1.443e-21   -20.802   -20.841    -0.039     (0)  
-   H[14C]O[18O]2-   1.578e-21   1.443e-21   -20.802   -20.841    -0.039     (0)  
    [14C]O2[18O]-2   1.409e-21   9.869e-22   -20.851   -21.006    -0.155     (0)  
 [18O](-2)     1.109e-01
    H2[18O]         1.108e-01   1.991e-03    -0.955    -2.701    -1.746     (0)  
    HCO2[18O]-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
-   HC[18O]O2-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    HCO[18O]O-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
+   HC[18O]O2-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-[18O](0)      1.412e-15
-   O[18O]          1.409e-15   1.412e-15   -14.851   -14.850     0.001     (0)  
-   [18O]2          1.406e-18   1.408e-18   -17.852   -17.851     0.001     (0)  
+[18O](0)      1.095e-16
+   O[18O]          1.092e-16   1.094e-16   -15.962   -15.961     0.001     (0)  
+   [18O]2          1.090e-19   1.092e-19   -18.963   -18.962     0.001     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
   [13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
-  [13C]H4(g)     -124.97   -127.83   -2.86  [13C]H4
+  [13C]H4(g)     -122.74   -125.60   -2.86  [13C]H4
   [13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
   [13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
   [14C][18O]2(g)  -19.98    -21.48   -1.50  [14C][18O]2
-  [14C]H4(g)     -136.09   -138.95   -2.86  [14C]H4
+  [14C]H4(g)     -133.87   -136.73   -2.86  [14C]H4
   [14C]O2(g)      -14.61    -16.08   -1.47  [14C]O2
   [14C]O[18O](g)  -17.00    -18.78   -1.79  [14C]O[18O]
-  [18O]2(g)       -15.56    -17.85   -2.29  [18O]2
+  [18O]2(g)       -16.67    -18.96   -2.29  [18O]2
   C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
   Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
   Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
@@ -51387,14 +51348,14 @@ O(0)          7.092e-13
   CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
   CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
   Calcite          -0.01     -8.49   -8.48  CaCO3
-  CH4(g)         -123.01   -125.87   -2.86  CH4
+  CH4(g)         -120.79   -123.65   -2.86  CH4
   CO2(g)           -1.53     -3.00   -1.47  CO2
   CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-  H2(g)           -36.82    -39.97   -3.15  H2
+  H2(g)           -36.26    -39.41   -3.15  H2
   H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
   H2O(g)           -1.51     -0.00    1.51  H2O
-  O2(g)            -9.56    -12.45   -2.89  O2
-  O[18O](g)       -12.26    -15.15   -2.89  O[18O]
+  O2(g)           -10.67    -13.56   -2.89  O2
+  O[18O](g)       -13.37    -16.26   -2.89  O[18O]
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -51484,12 +51445,12 @@ Calcite                                     4.31e-02
 
 Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
 Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
-Alpha 18O O2(aq)/H2O(l)                           1   -2.2389e-09             0
+Alpha 18O O2(aq)/H2O(l)                           1   -2.2582e-09             0
 Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1   -8.8818e-13             0
+Alpha 18O HCO3-/H2O(l)                            1             0             0
 Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
 Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1   -1.7365e-09             0
+Alpha 18O CO3-2/H2O(l)                            1   -1.7061e-09             0
 Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
 Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
 Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
@@ -51509,14 +51470,14 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.989      Charge balance
-                                       pe  =  11.422      Adjusted to redox equilibrium
+                                       pe  =  11.171      Adjusted to redox equilibrium
                         Activity of water  =   0.998
                  Ionic strength (mol/kgw)  =   7.138e-03
                        Mass of water (kg)  =   9.971e-01
                  Total alkalinity (eq/kg)  =   4.902e-03
                        Total CO2 (mol/kg)  =   5.840e-03
-                         Temperature (�C)  =  25.00
-                  Electrical balance (eq)  =   3.530e-13
+                         Temperature (°C)  =  25.00
+                  Electrical balance (eq)  =   1.821e-13
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
                                Iterations  =   2
                                   Total H  = 1.110126e+02
@@ -51525,30 +51486,30 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm�/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
    H3O+            1.111e-07   1.027e-07    -6.954    -6.989    -0.034      0.00
    OH-             1.063e-07   9.713e-08    -6.973    -7.013    -0.039     (0)  
    H2O             5.556e+01   9.980e-01     1.745    -0.001     0.000     18.07
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -125.891  -125.890     0.001     (0)  
+   CH4             0.000e+00   0.000e+00  -123.876  -123.876     0.001     (0)  
 C(4)          5.840e-03
    HCO3-           4.703e-03   4.303e-03    -2.328    -2.366    -0.039     (0)  
    CO2             9.958e-04   9.974e-04    -3.002    -3.001     0.001     (0)  
    CaHCO3+         9.932e-05   9.111e-05    -4.003    -4.040    -0.037     (0)  
    HCO2[18O]-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
-   HC[18O]O2-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    HCO[18O]O-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
+   HC[18O]O2-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    CaCO3           5.461e-06   5.470e-06    -5.263    -5.262     0.001     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CO3-2           2.801e-06   1.962e-06    -5.553    -5.707    -0.155     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-   HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HCO[18O]2-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HC[18O]2O-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
+   HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    CO2[18O]-2      1.677e-08   1.175e-08    -7.776    -7.930    -0.155     (0)  
 Ca            2.451e-03
    Ca+2            2.345e-03   1.659e-03    -2.630    -2.780    -0.150     (0)  
@@ -51556,81 +51517,81 @@ Ca            2.451e-03
    CaCO3           5.461e-06   5.470e-06    -5.263    -5.262     0.001     (0)  
    CaH[13C]O3+     1.109e-06   1.017e-06    -5.955    -5.993    -0.037     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    Ca[13C]O3       6.088e-08   6.098e-08    -7.216    -7.215     0.001     (0)  
    CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-H(0)          2.139e-40
-   H2              1.069e-40   1.071e-40   -39.971   -39.970     0.001     (0)  
-O(0)          7.256e-13
-   O2              3.614e-13   3.620e-13   -12.442   -12.441     0.001     (0)  
-   O[18O]          1.442e-15   1.444e-15   -14.841   -14.840     0.001     (0)  
+H(0)          6.818e-40
+   H2              3.409e-40   3.415e-40   -39.467   -39.467     0.001     (0)  
+O(0)          7.138e-14
+   O2              3.555e-14   3.561e-14   -13.449   -13.448     0.001     (0)  
+   O[18O]          1.419e-16   1.421e-16   -15.848   -15.847     0.001     (0)  
 [13C](-4)     0.000e+00
-   [13C]H4         0.000e+00   0.000e+00  -127.847  -127.846     0.001     (0)  
+   [13C]H4         0.000e+00   0.000e+00  -125.832  -125.832     0.001     (0)  
 [13C](4)      6.510e-05
    H[13C]O3-       5.251e-05   4.804e-05    -4.280    -4.318    -0.039     (0)  
    [13C]O2         1.102e-05   1.104e-05    -4.958    -4.957     0.001     (0)  
    CaH[13C]O3+     1.109e-06   1.017e-06    -5.955    -5.993    -0.037     (0)  
    H[13C]O2[18O]-   1.048e-07   9.585e-08    -6.980    -7.018    -0.039     (0)  
-   H[13C][18O]O2-   1.048e-07   9.585e-08    -6.980    -7.018    -0.039     (0)  
    H[13C]O[18O]O-   1.048e-07   9.585e-08    -6.980    -7.018    -0.039     (0)  
+   H[13C][18O]O2-   1.048e-07   9.585e-08    -6.980    -7.018    -0.039     (0)  
    Ca[13C]O3       6.088e-08   6.098e-08    -7.216    -7.215     0.001     (0)  
    [13C]O[18O]     4.583e-08   4.591e-08    -7.339    -7.338     0.001     (0)  
    [13C]O3-2       3.123e-08   2.188e-08    -7.505    -7.660    -0.155     (0)  
+   CaH[13C]O2[18O]+   2.212e-09   2.030e-09    -8.655    -8.693    -0.037     (0)  
    CaH[13C]O[18O]O+   2.212e-09   2.030e-09    -8.655    -8.693    -0.037     (0)  
    CaH[13C][18O]O2+   2.212e-09   2.030e-09    -8.655    -8.693    -0.037     (0)  
-   CaH[13C]O2[18O]+   2.212e-09   2.030e-09    -8.655    -8.693    -0.037     (0)  
    Ca[13C]O2[18O]   3.644e-10   3.650e-10    -9.438    -9.438     0.001     (0)  
-   H[13C][18O]O[18O]-   2.090e-10   1.912e-10    -9.680    -9.718    -0.039     (0)  
-   H[13C][18O]2O-   2.090e-10   1.912e-10    -9.680    -9.718    -0.039     (0)  
    H[13C]O[18O]2-   2.090e-10   1.912e-10    -9.680    -9.718    -0.039     (0)  
+   H[13C][18O]2O-   2.090e-10   1.912e-10    -9.680    -9.718    -0.039     (0)  
+   H[13C][18O]O[18O]-   2.090e-10   1.912e-10    -9.680    -9.718    -0.039     (0)  
    [13C]O2[18O]-2   1.869e-10   1.309e-10    -9.728    -9.883    -0.155     (0)  
 [14C](-4)     0.000e+00
-   [14C]H4         0.000e+00   0.000e+00  -138.977  -138.976     0.001     (0)  
+   [14C]H4         0.000e+00   0.000e+00  -136.963  -136.962     0.001     (0)  
 [14C](4)      4.856e-16
    H[14C]O3-       3.923e-16   3.589e-16   -15.406   -15.445    -0.039     (0)  
    [14C]O2         8.162e-17   8.176e-17   -16.088   -16.087     0.001     (0)  
    CaH[14C]O3+     8.283e-18   7.599e-18   -17.082   -17.119    -0.037     (0)  
-   H[14C][18O]O2-   7.827e-19   7.160e-19   -18.106   -18.145    -0.039     (0)  
-   H[14C]O[18O]O-   7.827e-19   7.160e-19   -18.106   -18.145    -0.039     (0)  
    H[14C]O2[18O]-   7.827e-19   7.160e-19   -18.106   -18.145    -0.039     (0)  
+   H[14C]O[18O]O-   7.827e-19   7.160e-19   -18.106   -18.145    -0.039     (0)  
+   H[14C][18O]O2-   7.827e-19   7.160e-19   -18.106   -18.145    -0.039     (0)  
    Ca[14C]O3       4.541e-19   4.548e-19   -18.343   -18.342     0.001     (0)  
    [14C]O[18O]     3.394e-19   3.400e-19   -18.469   -18.469     0.001     (0)  
    [14C]O3-2       2.329e-19   1.632e-19   -18.633   -18.787    -0.155     (0)  
    CaH[14C]O2[18O]+   1.653e-20   1.516e-20   -19.782   -19.819    -0.037     (0)  
-   CaH[14C][18O]O2+   1.653e-20   1.516e-20   -19.782   -19.819    -0.037     (0)  
    CaH[14C]O[18O]O+   1.653e-20   1.516e-20   -19.782   -19.819    -0.037     (0)  
+   CaH[14C][18O]O2+   1.653e-20   1.516e-20   -19.782   -19.819    -0.037     (0)  
    Ca[14C]O2[18O]   2.718e-21   2.723e-21   -20.566   -20.565     0.001     (0)  
-   H[14C][18O]O[18O]-   1.562e-21   1.429e-21   -20.806   -20.845    -0.039     (0)  
    H[14C]O[18O]2-   1.562e-21   1.429e-21   -20.806   -20.845    -0.039     (0)  
    H[14C][18O]2O-   1.562e-21   1.429e-21   -20.806   -20.845    -0.039     (0)  
+   H[14C][18O]O[18O]-   1.562e-21   1.429e-21   -20.806   -20.845    -0.039     (0)  
    [14C]O2[18O]-2   1.394e-21   9.768e-22   -20.856   -21.010    -0.155     (0)  
 [18O](-2)     1.109e-01
    H2[18O]         1.108e-01   1.991e-03    -0.955    -2.701    -1.746     (0)  
    HCO2[18O]-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
-   HC[18O]O2-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    HCO[18O]O-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
+   HC[18O]O2-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-[18O](0)      1.445e-15
-   O[18O]          1.442e-15   1.444e-15   -14.841   -14.840     0.001     (0)  
-   [18O]2          1.438e-18   1.441e-18   -17.842   -17.841     0.001     (0)  
+   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+[18O](0)      1.421e-16
+   O[18O]          1.419e-16   1.421e-16   -15.848   -15.847     0.001     (0)  
+   [18O]2          1.415e-19   1.417e-19   -18.849   -18.848     0.001     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
   [13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
-  [13C]H4(g)     -124.99   -127.85   -2.86  [13C]H4
+  [13C]H4(g)     -122.97   -125.83   -2.86  [13C]H4
   [13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
   [13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
   [14C][18O]2(g)  -19.98    -21.49   -1.50  [14C][18O]2
-  [14C]H4(g)     -136.12   -138.98   -2.86  [14C]H4
+  [14C]H4(g)     -134.10   -136.96   -2.86  [14C]H4
   [14C]O2(g)      -14.62    -16.09   -1.47  [14C]O2
   [14C]O[18O](g)  -17.00    -18.79   -1.79  [14C]O[18O]
-  [18O]2(g)       -15.55    -17.84   -2.29  [18O]2
+  [18O]2(g)       -16.56    -18.85   -2.29  [18O]2
   C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
   Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
   Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
@@ -51644,14 +51605,14 @@ O(0)          7.256e-13
   CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
   CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
   Calcite          -0.01     -8.49   -8.48  CaCO3
-  CH4(g)         -123.03   -125.89   -2.86  CH4
+  CH4(g)         -121.02   -123.88   -2.86  CH4
   CO2(g)           -1.53     -3.00   -1.47  CO2
   CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-  H2(g)           -36.82    -39.97   -3.15  H2
+  H2(g)           -36.32    -39.47   -3.15  H2
   H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
   H2O(g)           -1.51     -0.00    1.51  H2O
-  O2(g)            -9.55    -12.44   -2.89  O2
-  O[18O](g)       -12.25    -15.14   -2.89  O[18O]
+  O2(g)           -10.56    -13.45   -2.89  O2
+  O[18O](g)       -13.26    -16.15   -2.89  O[18O]
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -51741,12 +51702,12 @@ Calcite                                     4.36e-02
 
 Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
 Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
-Alpha 18O O2(aq)/H2O(l)                           1   -2.2496e-09             0
+Alpha 18O O2(aq)/H2O(l)                           1    -2.236e-09             0
 Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1   -7.6605e-12             0
+Alpha 18O HCO3-/H2O(l)                            1   -2.5535e-12             0
 Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
 Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1   -1.5166e-09             0
+Alpha 18O CO3-2/H2O(l)                            1   -1.5554e-09             0
 Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
 Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
 Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
@@ -51766,14 +51727,14 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.989      Charge balance
-                                       pe  =  11.423      Adjusted to redox equilibrium
+                                       pe  =  11.174      Adjusted to redox equilibrium
                         Activity of water  =   0.998
                  Ionic strength (mol/kgw)  =   7.138e-03
                        Mass of water (kg)  =   9.971e-01
                  Total alkalinity (eq/kg)  =   4.902e-03
                        Total CO2 (mol/kg)  =   5.840e-03
-                         Temperature (�C)  =  25.00
-                  Electrical balance (eq)  =   3.530e-13
+                         Temperature (°C)  =  25.00
+                  Electrical balance (eq)  =   1.821e-13
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
                                Iterations  =   2
                                   Total H  = 1.110126e+02
@@ -51782,20 +51743,20 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm�/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
    H3O+            1.111e-07   1.027e-07    -6.954    -6.989    -0.034      0.00
    OH-             1.063e-07   9.713e-08    -6.973    -7.013    -0.039     (0)  
    H2O             5.556e+01   9.980e-01     1.745    -0.001     0.000     18.07
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -125.894  -125.893     0.001     (0)  
+   CH4             0.000e+00   0.000e+00  -123.907  -123.906     0.001     (0)  
 C(4)          5.840e-03
    HCO3-           4.703e-03   4.303e-03    -2.328    -2.366    -0.039     (0)  
    CO2             9.958e-04   9.974e-04    -3.002    -3.001     0.001     (0)  
    CaHCO3+         9.932e-05   9.111e-05    -4.003    -4.040    -0.037     (0)  
-   HC[18O]O2-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    HCO2[18O]-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
+   HCO[18O]O-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
+   HC[18O]O2-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    CaCO3           5.461e-06   5.470e-06    -5.263    -5.262     0.001     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CO3-2           2.801e-06   1.962e-06    -5.553    -5.707    -0.155     (0)  
@@ -51803,9 +51764,9 @@ C(4)          5.840e-03
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-   HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HCO[18O]2-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HC[18O]2O-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
+   HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    CO2[18O]-2      1.677e-08   1.175e-08    -7.776    -7.930    -0.155     (0)  
 Ca            2.451e-03
    Ca+2            2.345e-03   1.659e-03    -2.630    -2.780    -0.150     (0)  
@@ -51813,50 +51774,50 @@ Ca            2.451e-03
    CaCO3           5.461e-06   5.470e-06    -5.263    -5.262     0.001     (0)  
    CaH[13C]O3+     1.109e-06   1.017e-06    -5.955    -5.993    -0.037     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    Ca[13C]O3       6.088e-08   6.098e-08    -7.216    -7.215     0.001     (0)  
    CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-H(0)          2.135e-40
-   H2              1.067e-40   1.069e-40   -39.972   -39.971     0.001     (0)  
-O(0)          7.281e-13
-   O2              3.626e-13   3.632e-13   -12.441   -12.440     0.001     (0)  
-   O[18O]          1.447e-15   1.449e-15   -14.840   -14.839     0.001     (0)  
+H(0)          6.700e-40
+   H2              3.350e-40   3.356e-40   -39.475   -39.474     0.001     (0)  
+O(0)          7.391e-14
+   O2              3.681e-14   3.687e-14   -13.434   -13.433     0.001     (0)  
+   O[18O]          1.469e-16   1.471e-16   -15.833   -15.832     0.001     (0)  
 [13C](-4)     0.000e+00
-   [13C]H4         0.000e+00   0.000e+00  -127.849  -127.849     0.001     (0)  
+   [13C]H4         0.000e+00   0.000e+00  -125.863  -125.862     0.001     (0)  
 [13C](4)      6.510e-05
    H[13C]O3-       5.251e-05   4.804e-05    -4.280    -4.318    -0.039     (0)  
    [13C]O2         1.102e-05   1.104e-05    -4.958    -4.957     0.001     (0)  
    CaH[13C]O3+     1.109e-06   1.017e-06    -5.955    -5.993    -0.037     (0)  
-   H[13C][18O]O2-   1.048e-07   9.586e-08    -6.980    -7.018    -0.039     (0)  
-   H[13C]O[18O]O-   1.048e-07   9.586e-08    -6.980    -7.018    -0.039     (0)  
    H[13C]O2[18O]-   1.048e-07   9.586e-08    -6.980    -7.018    -0.039     (0)  
+   H[13C]O[18O]O-   1.048e-07   9.586e-08    -6.980    -7.018    -0.039     (0)  
+   H[13C][18O]O2-   1.048e-07   9.586e-08    -6.980    -7.018    -0.039     (0)  
    Ca[13C]O3       6.088e-08   6.098e-08    -7.216    -7.215     0.001     (0)  
    [13C]O[18O]     4.583e-08   4.591e-08    -7.339    -7.338     0.001     (0)  
    [13C]O3-2       3.123e-08   2.188e-08    -7.505    -7.660    -0.155     (0)  
-   CaH[13C][18O]O2+   2.213e-09   2.030e-09    -8.655    -8.693    -0.037     (0)  
    CaH[13C]O2[18O]+   2.213e-09   2.030e-09    -8.655    -8.693    -0.037     (0)  
    CaH[13C]O[18O]O+   2.213e-09   2.030e-09    -8.655    -8.693    -0.037     (0)  
+   CaH[13C][18O]O2+   2.213e-09   2.030e-09    -8.655    -8.693    -0.037     (0)  
    Ca[13C]O2[18O]   3.644e-10   3.650e-10    -9.438    -9.438     0.001     (0)  
-   H[13C][18O]O[18O]-   2.090e-10   1.913e-10    -9.680    -9.718    -0.039     (0)  
-   H[13C][18O]2O-   2.090e-10   1.913e-10    -9.680    -9.718    -0.039     (0)  
    H[13C]O[18O]2-   2.090e-10   1.913e-10    -9.680    -9.718    -0.039     (0)  
+   H[13C][18O]2O-   2.090e-10   1.913e-10    -9.680    -9.718    -0.039     (0)  
+   H[13C][18O]O[18O]-   2.090e-10   1.913e-10    -9.680    -9.718    -0.039     (0)  
    [13C]O2[18O]-2   1.869e-10   1.310e-10    -9.728    -9.883    -0.155     (0)  
 [14C](-4)     0.000e+00
-   [14C]H4         0.000e+00   0.000e+00  -138.984  -138.984     0.001     (0)  
+   [14C]H4         0.000e+00   0.000e+00  -136.997  -136.997     0.001     (0)  
 [14C](4)      4.807e-16
    H[14C]O3-       3.883e-16   3.552e-16   -15.411   -15.449    -0.039     (0)  
    [14C]O2         8.080e-17   8.093e-17   -16.093   -16.092     0.001     (0)  
    CaH[14C]O3+     8.200e-18   7.522e-18   -17.086   -17.124    -0.037     (0)  
-   H[14C][18O]O2-   7.747e-19   7.088e-19   -18.111   -18.149    -0.039     (0)  
-   H[14C]O[18O]O-   7.747e-19   7.088e-19   -18.111   -18.149    -0.039     (0)  
    H[14C]O2[18O]-   7.747e-19   7.088e-19   -18.111   -18.149    -0.039     (0)  
+   H[14C]O[18O]O-   7.747e-19   7.088e-19   -18.111   -18.149    -0.039     (0)  
+   H[14C][18O]O2-   7.747e-19   7.088e-19   -18.111   -18.149    -0.039     (0)  
    Ca[14C]O3       4.495e-19   4.502e-19   -18.347   -18.347     0.001     (0)  
    [14C]O[18O]     3.360e-19   3.365e-19   -18.474   -18.473     0.001     (0)  
    [14C]O3-2       2.306e-19   1.615e-19   -18.637   -18.792    -0.155     (0)  
    CaH[14C]O2[18O]+   1.636e-20   1.501e-20   -19.786   -19.824    -0.037     (0)  
-   CaH[14C][18O]O2+   1.636e-20   1.501e-20   -19.786   -19.824    -0.037     (0)  
    CaH[14C]O[18O]O+   1.636e-20   1.501e-20   -19.786   -19.824    -0.037     (0)  
+   CaH[14C][18O]O2+   1.636e-20   1.501e-20   -19.786   -19.824    -0.037     (0)  
    Ca[14C]O2[18O]   2.691e-21   2.695e-21   -20.570   -20.569     0.001     (0)  
    H[14C]O[18O]2-   1.546e-21   1.414e-21   -20.811   -20.849    -0.039     (0)  
    H[14C][18O]2O-   1.546e-21   1.414e-21   -20.811   -20.849    -0.039     (0)  
@@ -51865,29 +51826,29 @@ O(0)          7.281e-13
 [18O](-2)     1.109e-01
    H2[18O]         1.108e-01   1.991e-03    -0.955    -2.701    -1.746     (0)  
    HCO2[18O]-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
-   HC[18O]O2-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    HCO[18O]O-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
+   HC[18O]O2-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-[18O](0)      1.450e-15
-   O[18O]          1.447e-15   1.449e-15   -14.840   -14.839     0.001     (0)  
-   [18O]2          1.443e-18   1.446e-18   -17.841   -17.840     0.001     (0)  
+[18O](0)      1.472e-16
+   O[18O]          1.469e-16   1.471e-16   -15.833   -15.832     0.001     (0)  
+   [18O]2          1.465e-19   1.468e-19   -18.834   -18.833     0.001     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
   [13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
-  [13C]H4(g)     -124.99   -127.85   -2.86  [13C]H4
+  [13C]H4(g)     -123.00   -125.86   -2.86  [13C]H4
   [13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
   [13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
   [14C][18O]2(g)  -19.99    -21.49   -1.50  [14C][18O]2
-  [14C]H4(g)     -136.12   -138.98   -2.86  [14C]H4
+  [14C]H4(g)     -134.14   -137.00   -2.86  [14C]H4
   [14C]O2(g)      -14.62    -16.09   -1.47  [14C]O2
   [14C]O[18O](g)  -17.00    -18.79   -1.79  [14C]O[18O]
-  [18O]2(g)       -15.55    -17.84   -2.29  [18O]2
+  [18O]2(g)       -16.54    -18.83   -2.29  [18O]2
   C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
   Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
   Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
@@ -51901,14 +51862,14 @@ O(0)          7.281e-13
   CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
   CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
   Calcite          -0.01     -8.49   -8.48  CaCO3
-  CH4(g)         -123.03   -125.89   -2.86  CH4
+  CH4(g)         -121.05   -123.91   -2.86  CH4
   CO2(g)           -1.53     -3.00   -1.47  CO2
   CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-  H2(g)           -36.82    -39.97   -3.15  H2
+  H2(g)           -36.32    -39.47   -3.15  H2
   H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
   H2O(g)           -1.51     -0.00    1.51  H2O
-  O2(g)            -9.55    -12.44   -2.89  O2
-  O[18O](g)       -12.25    -15.14   -2.89  O[18O]
+  O2(g)           -10.54    -13.43   -2.89  O2
+  O[18O](g)       -13.24    -16.13   -2.89  O[18O]
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -51998,12 +51959,12 @@ Calcite                                     4.41e-02
 
 Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
 Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
-Alpha 18O O2(aq)/H2O(l)                           1    -2.238e-09             0
+Alpha 18O O2(aq)/H2O(l)                           1   -2.2564e-09             0
 Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1   -4.5519e-12             0
+Alpha 18O HCO3-/H2O(l)                            1   -2.5535e-12             0
 Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
 Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1   -1.5808e-09             0
+Alpha 18O CO3-2/H2O(l)                            1   -1.6205e-09             0
 Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
 Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
 Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
@@ -52023,14 +51984,14 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.989      Charge balance
-                                       pe  =  11.420      Adjusted to redox equilibrium
+                                       pe  =  11.128      Adjusted to redox equilibrium
                         Activity of water  =   0.998
                  Ionic strength (mol/kgw)  =   7.138e-03
                        Mass of water (kg)  =   9.971e-01
                  Total alkalinity (eq/kg)  =   4.902e-03
                        Total CO2 (mol/kg)  =   5.840e-03
-                         Temperature (�C)  =  25.00
-                  Electrical balance (eq)  =   3.530e-13
+                         Temperature (°C)  =  25.00
+                  Electrical balance (eq)  =   1.821e-13
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
                                Iterations  =   2
                                   Total H  = 1.110126e+02
@@ -52039,30 +52000,30 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm�/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
    H3O+            1.111e-07   1.027e-07    -6.954    -6.989    -0.034      0.00
    OH-             1.063e-07   9.713e-08    -6.973    -7.013    -0.039     (0)  
    H2O             5.556e+01   9.980e-01     1.745    -0.001     0.000     18.07
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -125.871  -125.870     0.001     (0)  
+   CH4             0.000e+00   0.000e+00  -123.535  -123.534     0.001     (0)  
 C(4)          5.840e-03
    HCO3-           4.703e-03   4.303e-03    -2.328    -2.366    -0.039     (0)  
    CO2             9.958e-04   9.974e-04    -3.002    -3.001     0.001     (0)  
    CaHCO3+         9.932e-05   9.111e-05    -4.003    -4.040    -0.037     (0)  
-   HCO[18O]O-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    HCO2[18O]-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
+   HCO[18O]O-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    HC[18O]O2-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    CaCO3           5.461e-06   5.470e-06    -5.263    -5.262     0.001     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CO3-2           2.801e-06   1.962e-06    -5.553    -5.707    -0.155     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-   HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HCO[18O]2-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HC[18O]2O-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
+   HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    CO2[18O]-2      1.677e-08   1.175e-08    -7.776    -7.930    -0.155     (0)  
 Ca            2.451e-03
    Ca+2            2.345e-03   1.659e-03    -2.630    -2.780    -0.150     (0)  
@@ -52070,23 +52031,23 @@ Ca            2.451e-03
    CaCO3           5.461e-06   5.470e-06    -5.263    -5.262     0.001     (0)  
    CaH[13C]O3+     1.109e-06   1.017e-06    -5.955    -5.993    -0.037     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    Ca[13C]O3       6.088e-08   6.098e-08    -7.216    -7.215     0.001     (0)  
    CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-H(0)          2.163e-40
-   H2              1.082e-40   1.083e-40   -39.966   -39.965     0.001     (0)  
-O(0)          7.092e-13
-   O2              3.532e-13   3.538e-13   -12.452   -12.451     0.001     (0)  
-   O[18O]          1.409e-15   1.412e-15   -14.851   -14.850     0.001     (0)  
+H(0)          8.298e-40
+   H2              4.149e-40   4.156e-40   -39.382   -39.381     0.001     (0)  
+O(0)          4.819e-14
+   O2              2.400e-14   2.404e-14   -13.620   -13.619     0.001     (0)  
+   O[18O]          9.577e-17   9.593e-17   -16.019   -16.018     0.001     (0)  
 [13C](-4)     0.000e+00
-   [13C]H4         0.000e+00   0.000e+00  -127.827  -127.826     0.001     (0)  
+   [13C]H4         0.000e+00   0.000e+00  -125.491  -125.490     0.001     (0)  
 [13C](4)      6.511e-05
    H[13C]O3-       5.251e-05   4.804e-05    -4.280    -4.318    -0.039     (0)  
    [13C]O2         1.102e-05   1.104e-05    -4.958    -4.957     0.001     (0)  
    CaH[13C]O3+     1.109e-06   1.017e-06    -5.955    -5.993    -0.037     (0)  
-   H[13C]O[18O]O-   1.048e-07   9.586e-08    -6.980    -7.018    -0.039     (0)  
    H[13C]O2[18O]-   1.048e-07   9.586e-08    -6.980    -7.018    -0.039     (0)  
+   H[13C]O[18O]O-   1.048e-07   9.586e-08    -6.980    -7.018    -0.039     (0)  
    H[13C][18O]O2-   1.048e-07   9.586e-08    -6.980    -7.018    -0.039     (0)  
    Ca[13C]O3       6.088e-08   6.098e-08    -7.216    -7.215     0.001     (0)  
    [13C]O[18O]     4.583e-08   4.591e-08    -7.339    -7.338     0.001     (0)  
@@ -52095,56 +52056,56 @@ O(0)          7.092e-13
    CaH[13C]O[18O]O+   2.213e-09   2.030e-09    -8.655    -8.693    -0.037     (0)  
    CaH[13C][18O]O2+   2.213e-09   2.030e-09    -8.655    -8.693    -0.037     (0)  
    Ca[13C]O2[18O]   3.644e-10   3.650e-10    -9.438    -9.438     0.001     (0)  
-   H[13C][18O]O[18O]-   2.091e-10   1.913e-10    -9.680    -9.718    -0.039     (0)  
-   H[13C][18O]2O-   2.091e-10   1.913e-10    -9.680    -9.718    -0.039     (0)  
    H[13C]O[18O]2-   2.091e-10   1.913e-10    -9.680    -9.718    -0.039     (0)  
+   H[13C][18O]2O-   2.091e-10   1.913e-10    -9.680    -9.718    -0.039     (0)  
+   H[13C][18O]O[18O]-   2.091e-10   1.913e-10    -9.680    -9.718    -0.039     (0)  
    [13C]O2[18O]-2   1.869e-10   1.310e-10    -9.728    -9.883    -0.155     (0)  
 [14C](-4)     0.000e+00
-   [14C]H4         0.000e+00   0.000e+00  -138.966  -138.965     0.001     (0)  
+   [14C]H4         0.000e+00   0.000e+00  -136.630  -136.630     0.001     (0)  
 [14C](4)      4.759e-16
    H[14C]O3-       3.844e-16   3.517e-16   -15.415   -15.454    -0.039     (0)  
    [14C]O2         7.999e-17   8.012e-17   -16.097   -16.096     0.001     (0)  
    CaH[14C]O3+     8.117e-18   7.446e-18   -17.091   -17.128    -0.037     (0)  
-   H[14C][18O]O2-   7.670e-19   7.017e-19   -18.115   -18.154    -0.039     (0)  
-   H[14C]O[18O]O-   7.670e-19   7.017e-19   -18.115   -18.154    -0.039     (0)  
    H[14C]O2[18O]-   7.670e-19   7.017e-19   -18.115   -18.154    -0.039     (0)  
+   H[14C]O[18O]O-   7.670e-19   7.017e-19   -18.115   -18.154    -0.039     (0)  
+   H[14C][18O]O2-   7.670e-19   7.017e-19   -18.115   -18.154    -0.039     (0)  
    Ca[14C]O3       4.450e-19   4.457e-19   -18.352   -18.351     0.001     (0)  
    [14C]O[18O]     3.326e-19   3.332e-19   -18.478   -18.477     0.001     (0)  
    [14C]O3-2       2.283e-19   1.599e-19   -18.642   -18.796    -0.155     (0)  
    CaH[14C]O2[18O]+   1.620e-20   1.486e-20   -19.791   -19.828    -0.037     (0)  
-   CaH[14C][18O]O2+   1.620e-20   1.486e-20   -19.791   -19.828    -0.037     (0)  
    CaH[14C]O[18O]O+   1.620e-20   1.486e-20   -19.791   -19.828    -0.037     (0)  
+   CaH[14C][18O]O2+   1.620e-20   1.486e-20   -19.791   -19.828    -0.037     (0)  
    Ca[14C]O2[18O]   2.664e-21   2.668e-21   -20.575   -20.574     0.001     (0)  
+   H[14C]O[18O]2-   1.530e-21   1.400e-21   -20.815   -20.854    -0.039     (0)  
    H[14C][18O]2O-   1.530e-21   1.400e-21   -20.815   -20.854    -0.039     (0)  
    H[14C][18O]O[18O]-   1.530e-21   1.400e-21   -20.815   -20.854    -0.039     (0)  
-   H[14C]O[18O]2-   1.530e-21   1.400e-21   -20.815   -20.854    -0.039     (0)  
    [14C]O2[18O]-2   1.366e-21   9.572e-22   -20.864   -21.019    -0.155     (0)  
 [18O](-2)     1.109e-01
    H2[18O]         1.108e-01   1.991e-03    -0.955    -2.701    -1.746     (0)  
    HCO2[18O]-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
-   HC[18O]O2-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    HCO[18O]O-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
+   HC[18O]O2-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-[18O](0)      1.412e-15
-   O[18O]          1.409e-15   1.412e-15   -14.851   -14.850     0.001     (0)  
-   [18O]2          1.406e-18   1.408e-18   -17.852   -17.851     0.001     (0)  
+   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+[18O](0)      9.596e-17
+   O[18O]          9.577e-17   9.593e-17   -16.019   -16.018     0.001     (0)  
+   [18O]2          9.554e-20   9.570e-20   -19.020   -19.019     0.001     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
   [13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
-  [13C]H4(g)     -124.97   -127.83   -2.86  [13C]H4
+  [13C]H4(g)     -122.63   -125.49   -2.86  [13C]H4
   [13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
   [13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
   [14C][18O]2(g)  -19.99    -21.50   -1.50  [14C][18O]2
-  [14C]H4(g)     -136.11   -138.97   -2.86  [14C]H4
+  [14C]H4(g)     -133.77   -136.63   -2.86  [14C]H4
   [14C]O2(g)      -14.63    -16.10   -1.47  [14C]O2
   [14C]O[18O](g)  -17.01    -18.80   -1.79  [14C]O[18O]
-  [18O]2(g)       -15.56    -17.85   -2.29  [18O]2
+  [18O]2(g)       -16.73    -19.02   -2.29  [18O]2
   C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
   Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
   Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
@@ -52158,14 +52119,14 @@ O(0)          7.092e-13
   CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
   CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
   Calcite          -0.01     -8.49   -8.48  CaCO3
-  CH4(g)         -123.01   -125.87   -2.86  CH4
+  CH4(g)         -120.67   -123.53   -2.86  CH4
   CO2(g)           -1.53     -3.00   -1.47  CO2
   CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-  H2(g)           -36.82    -39.97   -3.15  H2
+  H2(g)           -36.23    -39.38   -3.15  H2
   H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
   H2O(g)           -1.51     -0.00    1.51  H2O
-  O2(g)            -9.56    -12.45   -2.89  O2
-  O[18O](g)       -12.26    -15.15   -2.89  O[18O]
+  O2(g)           -10.73    -13.62   -2.89  O2
+  O[18O](g)       -13.43    -16.32   -2.89  O[18O]
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -52255,12 +52216,12 @@ Calcite                                     4.46e-02
 
 Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
 Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
-Alpha 18O O2(aq)/H2O(l)                           1   -2.2653e-09             0
+Alpha 18O O2(aq)/H2O(l)                           1   -2.2834e-09             0
 Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1   -7.4385e-12             0
+Alpha 18O HCO3-/H2O(l)                            1    -4.996e-12             0
 Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
 Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1    -1.577e-09             0
+Alpha 18O CO3-2/H2O(l)                            1   -1.6822e-09             0
 Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
 Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
 Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
@@ -52280,14 +52241,14 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.989      Charge balance
-                                       pe  =  11.419      Adjusted to redox equilibrium
+                                       pe  =  11.131      Adjusted to redox equilibrium
                         Activity of water  =   0.998
                  Ionic strength (mol/kgw)  =   7.138e-03
                        Mass of water (kg)  =   9.971e-01
                  Total alkalinity (eq/kg)  =   4.902e-03
                        Total CO2 (mol/kg)  =   5.840e-03
-                         Temperature (�C)  =  25.00
-                  Electrical balance (eq)  =   3.530e-13
+                         Temperature (°C)  =  25.00
+                  Electrical balance (eq)  =   1.821e-13
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
                                Iterations  =   2
                                   Total H  = 1.110126e+02
@@ -52296,20 +52257,20 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm�/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
    H3O+            1.111e-07   1.027e-07    -6.954    -6.989    -0.034      0.00
    OH-             1.063e-07   9.713e-08    -6.973    -7.013    -0.039     (0)  
    H2O             5.556e+01   9.980e-01     1.745    -0.001     0.000     18.07
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -125.864  -125.863     0.001     (0)  
+   CH4             0.000e+00   0.000e+00  -123.558  -123.557     0.001     (0)  
 C(4)          5.840e-03
    HCO3-           4.703e-03   4.303e-03    -2.328    -2.366    -0.039     (0)  
    CO2             9.958e-04   9.974e-04    -3.002    -3.001     0.001     (0)  
    CaHCO3+         9.932e-05   9.111e-05    -4.003    -4.040    -0.037     (0)  
    HCO2[18O]-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
-   HC[18O]O2-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    HCO[18O]O-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
+   HC[18O]O2-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    CaCO3           5.461e-06   5.470e-06    -5.263    -5.262     0.001     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CO3-2           2.801e-06   1.962e-06    -5.553    -5.707    -0.155     (0)  
@@ -52317,9 +52278,9 @@ C(4)          5.840e-03
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-   HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HCO[18O]2-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HC[18O]2O-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
+   HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    CO2[18O]-2      1.677e-08   1.175e-08    -7.776    -7.930    -0.155     (0)  
 Ca            2.451e-03
    Ca+2            2.345e-03   1.659e-03    -2.630    -2.780    -0.150     (0)  
@@ -52327,81 +52288,81 @@ Ca            2.451e-03
    CaCO3           5.461e-06   5.470e-06    -5.263    -5.262     0.001     (0)  
    CaH[13C]O3+     1.109e-06   1.017e-06    -5.955    -5.993    -0.037     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    Ca[13C]O3       6.088e-08   6.098e-08    -7.216    -7.215     0.001     (0)  
    CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-H(0)          2.172e-40
-   H2              1.086e-40   1.088e-40   -39.964   -39.964     0.001     (0)  
-O(0)          7.037e-13
-   O2              3.504e-13   3.510e-13   -12.455   -12.455     0.001     (0)  
-   O[18O]          1.398e-15   1.401e-15   -14.854   -14.854     0.001     (0)  
+H(0)          8.190e-40
+   H2              4.095e-40   4.102e-40   -39.388   -39.387     0.001     (0)  
+O(0)          4.948e-14
+   O2              2.464e-14   2.468e-14   -13.608   -13.608     0.001     (0)  
+   O[18O]          9.832e-17   9.848e-17   -16.007   -16.007     0.001     (0)  
 [13C](-4)     0.000e+00
-   [13C]H4         0.000e+00   0.000e+00  -127.820  -127.819     0.001     (0)  
+   [13C]H4         0.000e+00   0.000e+00  -125.514  -125.513     0.001     (0)  
 [13C](4)      6.511e-05
    H[13C]O3-       5.251e-05   4.804e-05    -4.280    -4.318    -0.039     (0)  
    [13C]O2         1.102e-05   1.104e-05    -4.958    -4.957     0.001     (0)  
    CaH[13C]O3+     1.109e-06   1.017e-06    -5.955    -5.993    -0.037     (0)  
    H[13C]O2[18O]-   1.048e-07   9.586e-08    -6.980    -7.018    -0.039     (0)  
-   H[13C][18O]O2-   1.048e-07   9.586e-08    -6.980    -7.018    -0.039     (0)  
    H[13C]O[18O]O-   1.048e-07   9.586e-08    -6.980    -7.018    -0.039     (0)  
+   H[13C][18O]O2-   1.048e-07   9.586e-08    -6.980    -7.018    -0.039     (0)  
    Ca[13C]O3       6.088e-08   6.098e-08    -7.216    -7.215     0.001     (0)  
    [13C]O[18O]     4.583e-08   4.591e-08    -7.339    -7.338     0.001     (0)  
    [13C]O3-2       3.123e-08   2.188e-08    -7.505    -7.660    -0.155     (0)  
+   CaH[13C]O2[18O]+   2.213e-09   2.030e-09    -8.655    -8.693    -0.037     (0)  
    CaH[13C]O[18O]O+   2.213e-09   2.030e-09    -8.655    -8.693    -0.037     (0)  
    CaH[13C][18O]O2+   2.213e-09   2.030e-09    -8.655    -8.693    -0.037     (0)  
-   CaH[13C]O2[18O]+   2.213e-09   2.030e-09    -8.655    -8.693    -0.037     (0)  
    Ca[13C]O2[18O]   3.644e-10   3.650e-10    -9.438    -9.438     0.001     (0)  
-   H[13C][18O]O[18O]-   2.091e-10   1.913e-10    -9.680    -9.718    -0.039     (0)  
-   H[13C][18O]2O-   2.091e-10   1.913e-10    -9.680    -9.718    -0.039     (0)  
    H[13C]O[18O]2-   2.091e-10   1.913e-10    -9.680    -9.718    -0.039     (0)  
+   H[13C][18O]2O-   2.091e-10   1.913e-10    -9.680    -9.718    -0.039     (0)  
+   H[13C][18O]O[18O]-   2.091e-10   1.913e-10    -9.680    -9.718    -0.039     (0)  
    [13C]O2[18O]-2   1.869e-10   1.310e-10    -9.728    -9.883    -0.155     (0)  
 [14C](-4)     0.000e+00
-   [14C]H4         0.000e+00   0.000e+00  -138.963  -138.963     0.001     (0)  
+   [14C]H4         0.000e+00   0.000e+00  -136.657  -136.657     0.001     (0)  
 [14C](4)      4.712e-16
    H[14C]O3-       3.806e-16   3.482e-16   -15.420   -15.458    -0.039     (0)  
    [14C]O2         7.919e-17   7.932e-17   -16.101   -16.101     0.001     (0)  
    CaH[14C]O3+     8.037e-18   7.373e-18   -17.095   -17.132    -0.037     (0)  
-   H[14C][18O]O2-   7.594e-19   6.947e-19   -18.120   -18.158    -0.039     (0)  
-   H[14C]O[18O]O-   7.594e-19   6.947e-19   -18.120   -18.158    -0.039     (0)  
    H[14C]O2[18O]-   7.594e-19   6.947e-19   -18.120   -18.158    -0.039     (0)  
+   H[14C]O[18O]O-   7.594e-19   6.947e-19   -18.120   -18.158    -0.039     (0)  
+   H[14C][18O]O2-   7.594e-19   6.947e-19   -18.120   -18.158    -0.039     (0)  
    Ca[14C]O3       4.406e-19   4.413e-19   -18.356   -18.355     0.001     (0)  
    [14C]O[18O]     3.293e-19   3.299e-19   -18.482   -18.482     0.001     (0)  
    [14C]O3-2       2.260e-19   1.583e-19   -18.646   -18.800    -0.155     (0)  
    CaH[14C]O2[18O]+   1.604e-20   1.471e-20   -19.795   -19.832    -0.037     (0)  
-   CaH[14C][18O]O2+   1.604e-20   1.471e-20   -19.795   -19.832    -0.037     (0)  
    CaH[14C]O[18O]O+   1.604e-20   1.471e-20   -19.795   -19.832    -0.037     (0)  
+   CaH[14C][18O]O2+   1.604e-20   1.471e-20   -19.795   -19.832    -0.037     (0)  
    Ca[14C]O2[18O]   2.637e-21   2.642e-21   -20.579   -20.578     0.001     (0)  
-   H[14C][18O]O[18O]-   1.515e-21   1.386e-21   -20.820   -20.858    -0.039     (0)  
    H[14C]O[18O]2-   1.515e-21   1.386e-21   -20.820   -20.858    -0.039     (0)  
    H[14C][18O]2O-   1.515e-21   1.386e-21   -20.820   -20.858    -0.039     (0)  
+   H[14C][18O]O[18O]-   1.515e-21   1.386e-21   -20.820   -20.858    -0.039     (0)  
    [14C]O2[18O]-2   1.353e-21   9.477e-22   -20.869   -21.023    -0.155     (0)  
 [18O](-2)     1.109e-01
    H2[18O]         1.108e-01   1.991e-03    -0.955    -2.701    -1.746     (0)  
    HCO2[18O]-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
-   HC[18O]O2-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    HCO[18O]O-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
+   HC[18O]O2-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-[18O](0)      1.401e-15
-   O[18O]          1.398e-15   1.401e-15   -14.854   -14.854     0.001     (0)  
-   [18O]2          1.395e-18   1.397e-18   -17.855   -17.855     0.001     (0)  
+[18O](0)      9.852e-17
+   O[18O]          9.832e-17   9.848e-17   -16.007   -16.007     0.001     (0)  
+   [18O]2          9.809e-20   9.825e-20   -19.008   -19.008     0.001     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
   [13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
-  [13C]H4(g)     -124.96   -127.82   -2.86  [13C]H4
+  [13C]H4(g)     -122.65   -125.51   -2.86  [13C]H4
   [13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
   [13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
   [14C][18O]2(g)  -20.00    -21.50   -1.50  [14C][18O]2
-  [14C]H4(g)     -136.10   -138.96   -2.86  [14C]H4
+  [14C]H4(g)     -133.80   -136.66   -2.86  [14C]H4
   [14C]O2(g)      -14.63    -16.10   -1.47  [14C]O2
   [14C]O[18O](g)  -17.01    -18.80   -1.79  [14C]O[18O]
-  [18O]2(g)       -15.56    -17.85   -2.29  [18O]2
+  [18O]2(g)       -16.72    -19.01   -2.29  [18O]2
   C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
   Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
   Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
@@ -52415,14 +52376,14 @@ O(0)          7.037e-13
   CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
   CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
   Calcite          -0.01     -8.49   -8.48  CaCO3
-  CH4(g)         -123.00   -125.86   -2.86  CH4
+  CH4(g)         -120.70   -123.56   -2.86  CH4
   CO2(g)           -1.53     -3.00   -1.47  CO2
   CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-  H2(g)           -36.81    -39.96   -3.15  H2
+  H2(g)           -36.24    -39.39   -3.15  H2
   H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
   H2O(g)           -1.51     -0.00    1.51  H2O
-  O2(g)            -9.56    -12.45   -2.89  O2
-  O[18O](g)       -12.26    -15.15   -2.89  O[18O]
+  O2(g)           -10.72    -13.61   -2.89  O2
+  O[18O](g)       -13.42    -16.31   -2.89  O[18O]
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -52512,12 +52473,12 @@ Calcite                                     4.51e-02
 
 Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
 Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
-Alpha 18O O2(aq)/H2O(l)                           1   -2.2362e-09             0
+Alpha 18O O2(aq)/H2O(l)                           1   -2.2546e-09             0
 Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1   -2.7756e-12             0
+Alpha 18O HCO3-/H2O(l)                            1   -1.1102e-12             0
 Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
 Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1   -1.5691e-09             0
+Alpha 18O CO3-2/H2O(l)                            1   -1.7424e-09             0
 Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
 Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
 Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
@@ -52537,14 +52498,14 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.989      Charge balance
-                                       pe  =  11.420      Adjusted to redox equilibrium
+                                       pe  =  11.129      Adjusted to redox equilibrium
                         Activity of water  =   0.998
                  Ionic strength (mol/kgw)  =   7.138e-03
                        Mass of water (kg)  =   9.971e-01
                  Total alkalinity (eq/kg)  =   4.902e-03
                        Total CO2 (mol/kg)  =   5.840e-03
-                         Temperature (�C)  =  25.00
-                  Electrical balance (eq)  =   3.530e-13
+                         Temperature (°C)  =  25.00
+                  Electrical balance (eq)  =   1.821e-13
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
                                Iterations  =   2
                                   Total H  = 1.110126e+02
@@ -52553,30 +52514,30 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm�/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
    H3O+            1.111e-07   1.027e-07    -6.954    -6.989    -0.034      0.00
    OH-             1.063e-07   9.713e-08    -6.973    -7.013    -0.039     (0)  
    H2O             5.556e+01   9.980e-01     1.745    -0.001     0.000     18.07
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -125.872  -125.871     0.001     (0)  
+   CH4             0.000e+00   0.000e+00  -123.546  -123.546     0.001     (0)  
 C(4)          5.840e-03
    HCO3-           4.703e-03   4.303e-03    -2.328    -2.366    -0.039     (0)  
    CO2             9.958e-04   9.974e-04    -3.002    -3.001     0.001     (0)  
    CaHCO3+         9.932e-05   9.111e-05    -4.003    -4.040    -0.037     (0)  
-   HC[18O]O2-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    HCO2[18O]-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
+   HCO[18O]O-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
+   HC[18O]O2-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    CaCO3           5.461e-06   5.470e-06    -5.263    -5.262     0.001     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CO3-2           2.801e-06   1.962e-06    -5.553    -5.707    -0.155     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-   HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HCO[18O]2-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HC[18O]2O-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
+   HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    CO2[18O]-2      1.677e-08   1.175e-08    -7.776    -7.930    -0.155     (0)  
 Ca            2.451e-03
    Ca+2            2.345e-03   1.659e-03    -2.630    -2.780    -0.150     (0)  
@@ -52584,50 +52545,50 @@ Ca            2.451e-03
    CaCO3           5.461e-06   5.470e-06    -5.263    -5.262     0.001     (0)  
    CaH[13C]O3+     1.109e-06   1.017e-06    -5.955    -5.993    -0.037     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    Ca[13C]O3       6.088e-08   6.098e-08    -7.216    -7.215     0.001     (0)  
    CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-H(0)          2.161e-40
-   H2              1.081e-40   1.083e-40   -39.966   -39.966     0.001     (0)  
-O(0)          7.103e-13
-   O2              3.537e-13   3.543e-13   -12.451   -12.451     0.001     (0)  
-   O[18O]          1.411e-15   1.414e-15   -14.850   -14.850     0.001     (0)  
+H(0)          8.245e-40
+   H2              4.123e-40   4.129e-40   -39.385   -39.384     0.001     (0)  
+O(0)          4.881e-14
+   O2              2.431e-14   2.435e-14   -13.614   -13.614     0.001     (0)  
+   O[18O]          9.700e-17   9.716e-17   -16.013   -16.013     0.001     (0)  
 [13C](-4)     0.000e+00
-   [13C]H4         0.000e+00   0.000e+00  -127.828  -127.827     0.001     (0)  
+   [13C]H4         0.000e+00   0.000e+00  -125.502  -125.501     0.001     (0)  
 [13C](4)      6.511e-05
    H[13C]O3-       5.252e-05   4.804e-05    -4.280    -4.318    -0.039     (0)  
    [13C]O2         1.102e-05   1.104e-05    -4.958    -4.957     0.001     (0)  
    CaH[13C]O3+     1.109e-06   1.017e-06    -5.955    -5.993    -0.037     (0)  
-   H[13C][18O]O2-   1.048e-07   9.586e-08    -6.980    -7.018    -0.039     (0)  
-   H[13C]O[18O]O-   1.048e-07   9.586e-08    -6.980    -7.018    -0.039     (0)  
    H[13C]O2[18O]-   1.048e-07   9.586e-08    -6.980    -7.018    -0.039     (0)  
+   H[13C]O[18O]O-   1.048e-07   9.586e-08    -6.980    -7.018    -0.039     (0)  
+   H[13C][18O]O2-   1.048e-07   9.586e-08    -6.980    -7.018    -0.039     (0)  
    Ca[13C]O3       6.088e-08   6.098e-08    -7.216    -7.215     0.001     (0)  
    [13C]O[18O]     4.584e-08   4.591e-08    -7.339    -7.338     0.001     (0)  
    [13C]O3-2       3.123e-08   2.188e-08    -7.505    -7.660    -0.155     (0)  
-   CaH[13C][18O]O2+   2.213e-09   2.030e-09    -8.655    -8.693    -0.037     (0)  
    CaH[13C]O2[18O]+   2.213e-09   2.030e-09    -8.655    -8.693    -0.037     (0)  
    CaH[13C]O[18O]O+   2.213e-09   2.030e-09    -8.655    -8.693    -0.037     (0)  
+   CaH[13C][18O]O2+   2.213e-09   2.030e-09    -8.655    -8.693    -0.037     (0)  
    Ca[13C]O2[18O]   3.644e-10   3.650e-10    -9.438    -9.438     0.001     (0)  
-   H[13C][18O]O[18O]-   2.091e-10   1.913e-10    -9.680    -9.718    -0.039     (0)  
-   H[13C][18O]2O-   2.091e-10   1.913e-10    -9.680    -9.718    -0.039     (0)  
    H[13C]O[18O]2-   2.091e-10   1.913e-10    -9.680    -9.718    -0.039     (0)  
+   H[13C][18O]2O-   2.091e-10   1.913e-10    -9.680    -9.718    -0.039     (0)  
+   H[13C][18O]O[18O]-   2.091e-10   1.913e-10    -9.680    -9.718    -0.039     (0)  
    [13C]O2[18O]-2   1.869e-10   1.310e-10    -9.728    -9.883    -0.155     (0)  
 [14C](-4)     0.000e+00
-   [14C]H4         0.000e+00   0.000e+00  -138.976  -138.975     0.001     (0)  
+   [14C]H4         0.000e+00   0.000e+00  -136.650  -136.649     0.001     (0)  
 [14C](4)      4.665e-16
    H[14C]O3-       3.769e-16   3.448e-16   -15.424   -15.462    -0.039     (0)  
    [14C]O2         7.842e-17   7.855e-17   -16.106   -16.105     0.001     (0)  
    CaH[14C]O3+     7.958e-18   7.300e-18   -17.099   -17.137    -0.037     (0)  
-   H[14C][18O]O2-   7.519e-19   6.879e-19   -18.124   -18.162    -0.039     (0)  
-   H[14C]O[18O]O-   7.519e-19   6.879e-19   -18.124   -18.162    -0.039     (0)  
    H[14C]O2[18O]-   7.519e-19   6.879e-19   -18.124   -18.162    -0.039     (0)  
+   H[14C]O[18O]O-   7.519e-19   6.879e-19   -18.124   -18.162    -0.039     (0)  
+   H[14C][18O]O2-   7.519e-19   6.879e-19   -18.124   -18.162    -0.039     (0)  
    Ca[14C]O3       4.363e-19   4.370e-19   -18.360   -18.360     0.001     (0)  
    [14C]O[18O]     3.261e-19   3.266e-19   -18.487   -18.486     0.001     (0)  
    [14C]O3-2       2.238e-19   1.568e-19   -18.650   -18.805    -0.155     (0)  
    CaH[14C]O2[18O]+   1.588e-20   1.457e-20   -19.799   -19.837    -0.037     (0)  
-   CaH[14C][18O]O2+   1.588e-20   1.457e-20   -19.799   -19.837    -0.037     (0)  
    CaH[14C]O[18O]O+   1.588e-20   1.457e-20   -19.799   -19.837    -0.037     (0)  
+   CaH[14C][18O]O2+   1.588e-20   1.457e-20   -19.799   -19.837    -0.037     (0)  
    Ca[14C]O2[18O]   2.611e-21   2.616e-21   -20.583   -20.582     0.001     (0)  
    H[14C]O[18O]2-   1.500e-21   1.372e-21   -20.824   -20.862    -0.039     (0)  
    H[14C][18O]2O-   1.500e-21   1.372e-21   -20.824   -20.862    -0.039     (0)  
@@ -52636,29 +52597,29 @@ O(0)          7.103e-13
 [18O](-2)     1.109e-01
    H2[18O]         1.108e-01   1.991e-03    -0.955    -2.701    -1.746     (0)  
    HCO2[18O]-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
-   HC[18O]O2-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    HCO[18O]O-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
+   HC[18O]O2-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-[18O](0)      1.414e-15
-   O[18O]          1.411e-15   1.414e-15   -14.850   -14.850     0.001     (0)  
-   [18O]2          1.408e-18   1.410e-18   -17.851   -17.851     0.001     (0)  
+   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+[18O](0)      9.719e-17
+   O[18O]          9.700e-17   9.716e-17   -16.013   -16.013     0.001     (0)  
+   [18O]2          9.676e-20   9.692e-20   -19.014   -19.014     0.001     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
   [13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
-  [13C]H4(g)     -124.97   -127.83   -2.86  [13C]H4
+  [13C]H4(g)     -122.64   -125.50   -2.86  [13C]H4
   [13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
   [13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
   [14C][18O]2(g)  -20.00    -21.50   -1.50  [14C][18O]2
-  [14C]H4(g)     -136.12   -138.98   -2.86  [14C]H4
+  [14C]H4(g)     -133.79   -136.65   -2.86  [14C]H4
   [14C]O2(g)      -14.64    -16.10   -1.47  [14C]O2
   [14C]O[18O](g)  -17.02    -18.80   -1.79  [14C]O[18O]
-  [18O]2(g)       -15.56    -17.85   -2.29  [18O]2
+  [18O]2(g)       -16.72    -19.01   -2.29  [18O]2
   C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
   Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
   Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
@@ -52672,14 +52633,14 @@ O(0)          7.103e-13
   CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
   CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
   Calcite          -0.01     -8.49   -8.48  CaCO3
-  CH4(g)         -123.01   -125.87   -2.86  CH4
+  CH4(g)         -120.69   -123.55   -2.86  CH4
   CO2(g)           -1.53     -3.00   -1.47  CO2
   CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-  H2(g)           -36.82    -39.97   -3.15  H2
+  H2(g)           -36.23    -39.38   -3.15  H2
   H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
   H2O(g)           -1.51     -0.00    1.51  H2O
-  O2(g)            -9.56    -12.45   -2.89  O2
-  O[18O](g)       -12.26    -15.15   -2.89  O[18O]
+  O2(g)           -10.72    -13.61   -2.89  O2
+  O[18O](g)       -13.42    -16.31   -2.89  O[18O]
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -52769,12 +52730,12 @@ Calcite                                     4.56e-02
 
 Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
 Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
-Alpha 18O O2(aq)/H2O(l)                           1   -2.2512e-09             0
+Alpha 18O O2(aq)/H2O(l)                           1    -2.236e-09             0
 Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1   -1.5543e-12             0
+Alpha 18O HCO3-/H2O(l)                            1   -2.5535e-12             0
 Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
 Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1   -1.6848e-09             0
+Alpha 18O CO3-2/H2O(l)                            1   -1.6528e-09             0
 Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
 Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
 Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
@@ -52794,14 +52755,14 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.989      Charge balance
-                                       pe  =  11.423      Adjusted to redox equilibrium
+                                       pe  =  11.164      Adjusted to redox equilibrium
                         Activity of water  =   0.998
                  Ionic strength (mol/kgw)  =   7.138e-03
                        Mass of water (kg)  =   9.971e-01
                  Total alkalinity (eq/kg)  =   4.902e-03
                        Total CO2 (mol/kg)  =   5.840e-03
-                         Temperature (�C)  =  25.00
-                  Electrical balance (eq)  =   3.530e-13
+                         Temperature (°C)  =  25.00
+                  Electrical balance (eq)  =   1.821e-13
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
                                Iterations  =   2
                                   Total H  = 1.110126e+02
@@ -52810,19 +52771,19 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm�/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
    H3O+            1.111e-07   1.027e-07    -6.954    -6.989    -0.034      0.00
    OH-             1.063e-07   9.713e-08    -6.973    -7.013    -0.039     (0)  
    H2O             5.556e+01   9.980e-01     1.745    -0.001     0.000     18.07
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -125.894  -125.893     0.001     (0)  
+   CH4             0.000e+00   0.000e+00  -123.821  -123.820     0.001     (0)  
 C(4)          5.840e-03
    HCO3-           4.703e-03   4.303e-03    -2.328    -2.366    -0.039     (0)  
    CO2             9.958e-04   9.974e-04    -3.002    -3.001     0.001     (0)  
    CaHCO3+         9.932e-05   9.111e-05    -4.003    -4.040    -0.037     (0)  
-   HCO[18O]O-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    HCO2[18O]-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
+   HCO[18O]O-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    HC[18O]O2-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    CaCO3           5.461e-06   5.470e-06    -5.263    -5.262     0.001     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
@@ -52831,9 +52792,9 @@ C(4)          5.840e-03
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-   HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HCO[18O]2-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HC[18O]2O-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
+   HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    CO2[18O]-2      1.677e-08   1.175e-08    -7.776    -7.930    -0.155     (0)  
 Ca            2.451e-03
    Ca+2            2.345e-03   1.659e-03    -2.630    -2.780    -0.150     (0)  
@@ -52841,23 +52802,23 @@ Ca            2.451e-03
    CaCO3           5.461e-06   5.470e-06    -5.263    -5.262     0.001     (0)  
    CaH[13C]O3+     1.109e-06   1.017e-06    -5.955    -5.993    -0.037     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    Ca[13C]O3       6.088e-08   6.098e-08    -7.216    -7.215     0.001     (0)  
    CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-H(0)          2.135e-40
-   H2              1.067e-40   1.069e-40   -39.972   -39.971     0.001     (0)  
-O(0)          7.282e-13
-   O2              3.627e-13   3.633e-13   -12.441   -12.440     0.001     (0)  
-   O[18O]          1.447e-15   1.450e-15   -14.839   -14.839     0.001     (0)  
+H(0)          7.039e-40
+   H2              3.520e-40   3.525e-40   -39.454   -39.453     0.001     (0)  
+O(0)          6.697e-14
+   O2              3.335e-14   3.341e-14   -13.477   -13.476     0.001     (0)  
+   O[18O]          1.331e-16   1.333e-16   -15.876   -15.875     0.001     (0)  
 [13C](-4)     0.000e+00
-   [13C]H4         0.000e+00   0.000e+00  -127.850  -127.849     0.001     (0)  
+   [13C]H4         0.000e+00   0.000e+00  -125.777  -125.776     0.001     (0)  
 [13C](4)      6.511e-05
    H[13C]O3-       5.252e-05   4.805e-05    -4.280    -4.318    -0.039     (0)  
    [13C]O2         1.102e-05   1.104e-05    -4.958    -4.957     0.001     (0)  
    CaH[13C]O3+     1.109e-06   1.017e-06    -5.955    -5.993    -0.037     (0)  
-   H[13C]O[18O]O-   1.048e-07   9.586e-08    -6.980    -7.018    -0.039     (0)  
    H[13C]O2[18O]-   1.048e-07   9.586e-08    -6.980    -7.018    -0.039     (0)  
+   H[13C]O[18O]O-   1.048e-07   9.586e-08    -6.980    -7.018    -0.039     (0)  
    H[13C][18O]O2-   1.048e-07   9.586e-08    -6.980    -7.018    -0.039     (0)  
    Ca[13C]O3       6.088e-08   6.098e-08    -7.216    -7.215     0.001     (0)  
    [13C]O[18O]     4.584e-08   4.591e-08    -7.339    -7.338     0.001     (0)  
@@ -52866,56 +52827,56 @@ O(0)          7.282e-13
    CaH[13C]O[18O]O+   2.213e-09   2.030e-09    -8.655    -8.693    -0.037     (0)  
    CaH[13C][18O]O2+   2.213e-09   2.030e-09    -8.655    -8.693    -0.037     (0)  
    Ca[13C]O2[18O]   3.644e-10   3.650e-10    -9.438    -9.438     0.001     (0)  
-   H[13C][18O]O[18O]-   2.091e-10   1.913e-10    -9.680    -9.718    -0.039     (0)  
-   H[13C][18O]2O-   2.091e-10   1.913e-10    -9.680    -9.718    -0.039     (0)  
    H[13C]O[18O]2-   2.091e-10   1.913e-10    -9.680    -9.718    -0.039     (0)  
+   H[13C][18O]2O-   2.091e-10   1.913e-10    -9.680    -9.718    -0.039     (0)  
+   H[13C][18O]O[18O]-   2.091e-10   1.913e-10    -9.680    -9.718    -0.039     (0)  
    [13C]O2[18O]-2   1.869e-10   1.310e-10    -9.728    -9.883    -0.155     (0)  
 [14C](-4)     0.000e+00
-   [14C]H4         0.000e+00   0.000e+00  -139.002  -139.001     0.001     (0)  
+   [14C]H4         0.000e+00   0.000e+00  -136.929  -136.928     0.001     (0)  
 [14C](4)      4.620e-16
    H[14C]O3-       3.732e-16   3.414e-16   -15.428   -15.467    -0.039     (0)  
    [14C]O2         7.765e-17   7.778e-17   -16.110   -16.109     0.001     (0)  
    CaH[14C]O3+     7.881e-18   7.229e-18   -17.103   -17.141    -0.037     (0)  
-   H[14C][18O]O2-   7.446e-19   6.812e-19   -18.128   -18.167    -0.039     (0)  
-   H[14C]O[18O]O-   7.446e-19   6.812e-19   -18.128   -18.167    -0.039     (0)  
    H[14C]O2[18O]-   7.446e-19   6.812e-19   -18.128   -18.167    -0.039     (0)  
+   H[14C]O[18O]O-   7.446e-19   6.812e-19   -18.128   -18.167    -0.039     (0)  
+   H[14C][18O]O2-   7.446e-19   6.812e-19   -18.128   -18.167    -0.039     (0)  
    Ca[14C]O3       4.320e-19   4.327e-19   -18.364   -18.364     0.001     (0)  
    [14C]O[18O]     3.229e-19   3.234e-19   -18.491   -18.490     0.001     (0)  
    [14C]O3-2       2.216e-19   1.553e-19   -18.654   -18.809    -0.155     (0)  
    CaH[14C]O2[18O]+   1.572e-20   1.442e-20   -19.803   -19.841    -0.037     (0)  
-   CaH[14C][18O]O2+   1.572e-20   1.442e-20   -19.803   -19.841    -0.037     (0)  
    CaH[14C]O[18O]O+   1.572e-20   1.442e-20   -19.803   -19.841    -0.037     (0)  
+   CaH[14C][18O]O2+   1.572e-20   1.442e-20   -19.803   -19.841    -0.037     (0)  
    Ca[14C]O2[18O]   2.586e-21   2.590e-21   -20.587   -20.587     0.001     (0)  
+   H[14C]O[18O]2-   1.486e-21   1.359e-21   -20.828   -20.867    -0.039     (0)  
    H[14C][18O]2O-   1.486e-21   1.359e-21   -20.828   -20.867    -0.039     (0)  
    H[14C][18O]O[18O]-   1.486e-21   1.359e-21   -20.828   -20.867    -0.039     (0)  
-   H[14C]O[18O]2-   1.486e-21   1.359e-21   -20.828   -20.867    -0.039     (0)  
    [14C]O2[18O]-2   1.327e-21   9.293e-22   -20.877   -21.032    -0.155     (0)  
 [18O](-2)     1.109e-01
    H2[18O]         1.108e-01   1.991e-03    -0.955    -2.701    -1.746     (0)  
    HCO2[18O]-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
-   HC[18O]O2-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    HCO[18O]O-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
+   HC[18O]O2-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-[18O](0)      1.450e-15
-   O[18O]          1.447e-15   1.450e-15   -14.839   -14.839     0.001     (0)  
-   [18O]2          1.444e-18   1.446e-18   -17.841   -17.840     0.001     (0)  
+[18O](0)      1.333e-16
+   O[18O]          1.331e-16   1.333e-16   -15.876   -15.875     0.001     (0)  
+   [18O]2          1.328e-19   1.330e-19   -18.877   -18.876     0.001     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
   [13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
-  [13C]H4(g)     -124.99   -127.85   -2.86  [13C]H4
+  [13C]H4(g)     -122.92   -125.78   -2.86  [13C]H4
   [13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
   [13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
   [14C][18O]2(g)  -20.01    -21.51   -1.50  [14C][18O]2
-  [14C]H4(g)     -136.14   -139.00   -2.86  [14C]H4
+  [14C]H4(g)     -134.07   -136.93   -2.86  [14C]H4
   [14C]O2(g)      -14.64    -16.11   -1.47  [14C]O2
   [14C]O[18O](g)  -17.02    -18.81   -1.79  [14C]O[18O]
-  [18O]2(g)       -15.55    -17.84   -2.29  [18O]2
+  [18O]2(g)       -16.59    -18.88   -2.29  [18O]2
   C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
   Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
   Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
@@ -52929,14 +52890,14 @@ O(0)          7.282e-13
   CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
   CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
   Calcite          -0.01     -8.49   -8.48  CaCO3
-  CH4(g)         -123.03   -125.89   -2.86  CH4
+  CH4(g)         -120.96   -123.82   -2.86  CH4
   CO2(g)           -1.53     -3.00   -1.47  CO2
   CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-  H2(g)           -36.82    -39.97   -3.15  H2
+  H2(g)           -36.30    -39.45   -3.15  H2
   H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
   H2O(g)           -1.51     -0.00    1.51  H2O
-  O2(g)            -9.55    -12.44   -2.89  O2
-  O[18O](g)       -12.25    -15.14   -2.89  O[18O]
+  O2(g)           -10.58    -13.48   -2.89  O2
+  O[18O](g)       -13.28    -16.18   -2.89  O[18O]
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -53026,12 +52987,12 @@ Calcite                                     4.61e-02
 
 Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
 Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
-Alpha 18O O2(aq)/H2O(l)                           1    -2.243e-09             0
+Alpha 18O O2(aq)/H2O(l)                           1    -2.261e-09             0
 Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1   -6.6613e-13             0
+Alpha 18O HCO3-/H2O(l)                            1   -2.5535e-12             0
 Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
 Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1    -1.781e-09             0
+Alpha 18O CO3-2/H2O(l)                            1   -1.5463e-09             0
 Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
 Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
 Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
@@ -53051,14 +53012,14 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.989      Charge balance
-                                       pe  =  11.428      Adjusted to redox equilibrium
+                                       pe  =  11.219      Adjusted to redox equilibrium
                         Activity of water  =   0.998
                  Ionic strength (mol/kgw)  =   7.138e-03
                        Mass of water (kg)  =   9.971e-01
                  Total alkalinity (eq/kg)  =   4.902e-03
                        Total CO2 (mol/kg)  =   5.840e-03
-                         Temperature (�C)  =  25.00
-                  Electrical balance (eq)  =   3.530e-13
+                         Temperature (°C)  =  25.00
+                  Electrical balance (eq)  =   1.821e-13
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
                                Iterations  =   2
                                   Total H  = 1.110126e+02
@@ -53067,30 +53028,30 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm�/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
    H3O+            1.111e-07   1.027e-07    -6.954    -6.989    -0.034      0.00
    OH-             1.063e-07   9.713e-08    -6.973    -7.013    -0.039     (0)  
    H2O             5.556e+01   9.980e-01     1.745    -0.001     0.000     18.07
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -125.936  -125.935     0.001     (0)  
+   CH4             0.000e+00   0.000e+00  -124.260  -124.260     0.001     (0)  
 C(4)          5.840e-03
    HCO3-           4.703e-03   4.303e-03    -2.328    -2.366    -0.039     (0)  
    CO2             9.958e-04   9.974e-04    -3.002    -3.001     0.001     (0)  
    CaHCO3+         9.932e-05   9.111e-05    -4.003    -4.040    -0.037     (0)  
    HCO2[18O]-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
-   HC[18O]O2-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    HCO[18O]O-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
+   HC[18O]O2-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    CaCO3           5.461e-06   5.470e-06    -5.263    -5.262     0.001     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CO3-2           2.801e-06   1.962e-06    -5.553    -5.707    -0.155     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-   HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HCO[18O]2-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HC[18O]2O-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
+   HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    CO2[18O]-2      1.677e-08   1.175e-08    -7.776    -7.930    -0.155     (0)  
 Ca            2.451e-03
    Ca+2            2.345e-03   1.659e-03    -2.630    -2.780    -0.150     (0)  
@@ -53098,81 +53059,81 @@ Ca            2.451e-03
    CaCO3           5.461e-06   5.470e-06    -5.263    -5.262     0.001     (0)  
    CaH[13C]O3+     1.109e-06   1.017e-06    -5.955    -5.993    -0.037     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    Ca[13C]O3       6.088e-08   6.098e-08    -7.216    -7.215     0.001     (0)  
    CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-H(0)          2.084e-40
-   H2              1.042e-40   1.044e-40   -39.982   -39.981     0.001     (0)  
-O(0)          7.641e-13
-   O2              3.805e-13   3.812e-13   -12.420   -12.419     0.001     (0)  
-   O[18O]          1.519e-15   1.521e-15   -14.819   -14.818     0.001     (0)  
+H(0)          5.466e-40
+   H2              2.733e-40   2.738e-40   -39.563   -39.563     0.001     (0)  
+O(0)          1.110e-13
+   O2              5.530e-14   5.540e-14   -13.257   -13.257     0.001     (0)  
+   O[18O]          2.207e-16   2.210e-16   -15.656   -15.656     0.001     (0)  
 [13C](-4)     0.000e+00
-   [13C]H4         0.000e+00   0.000e+00  -127.891  -127.891     0.001     (0)  
+   [13C]H4         0.000e+00   0.000e+00  -126.216  -126.215     0.001     (0)  
 [13C](4)      6.511e-05
    H[13C]O3-       5.252e-05   4.805e-05    -4.280    -4.318    -0.039     (0)  
    [13C]O2         1.102e-05   1.104e-05    -4.958    -4.957     0.001     (0)  
    CaH[13C]O3+     1.109e-06   1.017e-06    -5.955    -5.993    -0.037     (0)  
    H[13C]O2[18O]-   1.048e-07   9.586e-08    -6.980    -7.018    -0.039     (0)  
-   H[13C][18O]O2-   1.048e-07   9.586e-08    -6.980    -7.018    -0.039     (0)  
    H[13C]O[18O]O-   1.048e-07   9.586e-08    -6.980    -7.018    -0.039     (0)  
+   H[13C][18O]O2-   1.048e-07   9.586e-08    -6.980    -7.018    -0.039     (0)  
    Ca[13C]O3       6.088e-08   6.098e-08    -7.216    -7.215     0.001     (0)  
    [13C]O[18O]     4.584e-08   4.591e-08    -7.339    -7.338     0.001     (0)  
    [13C]O3-2       3.123e-08   2.188e-08    -7.505    -7.660    -0.155     (0)  
+   CaH[13C]O2[18O]+   2.213e-09   2.030e-09    -8.655    -8.693    -0.037     (0)  
    CaH[13C]O[18O]O+   2.213e-09   2.030e-09    -8.655    -8.693    -0.037     (0)  
    CaH[13C][18O]O2+   2.213e-09   2.030e-09    -8.655    -8.693    -0.037     (0)  
-   CaH[13C]O2[18O]+   2.213e-09   2.030e-09    -8.655    -8.693    -0.037     (0)  
    Ca[13C]O2[18O]   3.644e-10   3.650e-10    -9.438    -9.438     0.001     (0)  
-   H[13C][18O]O[18O]-   2.091e-10   1.913e-10    -9.680    -9.718    -0.039     (0)  
-   H[13C][18O]2O-   2.091e-10   1.913e-10    -9.680    -9.718    -0.039     (0)  
    H[13C]O[18O]2-   2.091e-10   1.913e-10    -9.680    -9.718    -0.039     (0)  
+   H[13C][18O]2O-   2.091e-10   1.913e-10    -9.680    -9.718    -0.039     (0)  
+   H[13C][18O]O[18O]-   2.091e-10   1.913e-10    -9.680    -9.718    -0.039     (0)  
    [13C]O2[18O]-2   1.869e-10   1.310e-10    -9.728    -9.883    -0.155     (0)  
 [14C](-4)     0.000e+00
-   [14C]H4         0.000e+00   0.000e+00  -139.048  -139.047     0.001     (0)  
+   [14C]H4         0.000e+00   0.000e+00  -137.372  -137.372     0.001     (0)  
 [14C](4)      4.575e-16
    H[14C]O3-       3.696e-16   3.381e-16   -15.432   -15.471    -0.039     (0)  
    [14C]O2         7.691e-17   7.703e-17   -16.114   -16.113     0.001     (0)  
    CaH[14C]O3+     7.805e-18   7.159e-18   -17.108   -17.145    -0.037     (0)  
-   H[14C][18O]O2-   7.374e-19   6.746e-19   -18.132   -18.171    -0.039     (0)  
-   H[14C]O[18O]O-   7.374e-19   6.746e-19   -18.132   -18.171    -0.039     (0)  
    H[14C]O2[18O]-   7.374e-19   6.746e-19   -18.132   -18.171    -0.039     (0)  
+   H[14C]O[18O]O-   7.374e-19   6.746e-19   -18.132   -18.171    -0.039     (0)  
+   H[14C][18O]O2-   7.374e-19   6.746e-19   -18.132   -18.171    -0.039     (0)  
    Ca[14C]O3       4.279e-19   4.286e-19   -18.369   -18.368     0.001     (0)  
    [14C]O[18O]     3.198e-19   3.203e-19   -18.495   -18.494     0.001     (0)  
    [14C]O3-2       2.195e-19   1.538e-19   -18.659   -18.813    -0.155     (0)  
    CaH[14C]O2[18O]+   1.557e-20   1.428e-20   -19.808   -19.845    -0.037     (0)  
-   CaH[14C][18O]O2+   1.557e-20   1.428e-20   -19.808   -19.845    -0.037     (0)  
    CaH[14C]O[18O]O+   1.557e-20   1.428e-20   -19.808   -19.845    -0.037     (0)  
+   CaH[14C][18O]O2+   1.557e-20   1.428e-20   -19.808   -19.845    -0.037     (0)  
    Ca[14C]O2[18O]   2.561e-21   2.565e-21   -20.592   -20.591     0.001     (0)  
-   H[14C][18O]O[18O]-   1.471e-21   1.346e-21   -20.832   -20.871    -0.039     (0)  
    H[14C]O[18O]2-   1.471e-21   1.346e-21   -20.832   -20.871    -0.039     (0)  
    H[14C][18O]2O-   1.471e-21   1.346e-21   -20.832   -20.871    -0.039     (0)  
+   H[14C][18O]O[18O]-   1.471e-21   1.346e-21   -20.832   -20.871    -0.039     (0)  
    [14C]O2[18O]-2   1.314e-21   9.203e-22   -20.881   -21.036    -0.155     (0)  
 [18O](-2)     1.109e-01
    H2[18O]         1.108e-01   1.991e-03    -0.955    -2.701    -1.746     (0)  
    HCO2[18O]-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
-   HC[18O]O2-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    HCO[18O]O-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
+   HC[18O]O2-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-[18O](0)      1.522e-15
-   O[18O]          1.519e-15   1.521e-15   -14.819   -14.818     0.001     (0)  
-   [18O]2          1.515e-18   1.517e-18   -17.820   -17.819     0.001     (0)  
+   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+[18O](0)      2.211e-16
+   O[18O]          2.207e-16   2.210e-16   -15.656   -15.656     0.001     (0)  
+   [18O]2          2.202e-19   2.205e-19   -18.657   -18.657     0.001     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
   [13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
-  [13C]H4(g)     -125.03   -127.89   -2.86  [13C]H4
+  [13C]H4(g)     -123.36   -126.22   -2.86  [13C]H4
   [13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
   [13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
   [14C][18O]2(g)  -20.01    -21.51   -1.50  [14C][18O]2
-  [14C]H4(g)     -136.19   -139.05   -2.86  [14C]H4
+  [14C]H4(g)     -134.51   -137.37   -2.86  [14C]H4
   [14C]O2(g)      -14.64    -16.11   -1.47  [14C]O2
   [14C]O[18O](g)  -17.03    -18.81   -1.79  [14C]O[18O]
-  [18O]2(g)       -15.53    -17.82   -2.29  [18O]2
+  [18O]2(g)       -16.37    -18.66   -2.29  [18O]2
   C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
   Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
   Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
@@ -53186,14 +53147,14 @@ O(0)          7.641e-13
   CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
   CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
   Calcite          -0.01     -8.49   -8.48  CaCO3
-  CH4(g)         -123.07   -125.93   -2.86  CH4
+  CH4(g)         -121.40   -124.26   -2.86  CH4
   CO2(g)           -1.53     -3.00   -1.47  CO2
   CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-  H2(g)           -36.83    -39.98   -3.15  H2
+  H2(g)           -36.41    -39.56   -3.15  H2
   H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
   H2O(g)           -1.51     -0.00    1.51  H2O
-  O2(g)            -9.53    -12.42   -2.89  O2
-  O[18O](g)       -12.23    -15.12   -2.89  O[18O]
+  O2(g)           -10.36    -13.26   -2.89  O2
+  O[18O](g)       -13.06    -15.96   -2.89  O[18O]
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -53257,7 +53218,7 @@ Calcite                                     4.66e-02
 
      R(18O)              	 1.99521e-03	        -4.9827  permil    
      R(13C)              	 1.11492e-02	        -2.7734  permil    
-     R(14C)              	 7.76004e-14	         6.5993  pmc       
+     R(14C)              	 7.76003e-14	         6.5993  pmc       
      R(18O) H2O(l)       	 1.99521e-03	        -4.9842  permil    
      R(18O) OH-          	 1.92124e-03	        -41.872  permil    
      R(18O) H3O+         	 2.04134e-03	         18.024  permil    
@@ -53267,7 +53228,7 @@ Calcite                                     4.66e-02
      R(18O) CO2(aq)      	 2.07917e-03	          36.89  permil    
      R(18O) HCO3-        	 1.99521e-03	        -4.9842  permil    
      R(13C) HCO3-        	 1.11657e-02	        -1.2964  permil    
-     R(14C) HCO3-        	 7.78296e-14	         6.6188  pmc       
+     R(14C) HCO3-        	 7.78295e-14	         6.6188  pmc       
      R(18O) CO3-2        	 1.99521e-03	        -4.9842  permil    
      R(13C) CO3-2        	 1.11497e-02	        -2.7297  permil    
      R(14C) CO3-2        	 7.76063e-14	         6.5998  pmc       
@@ -53283,12 +53244,12 @@ Calcite                                     4.66e-02
 
 Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
 Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
-Alpha 18O O2(aq)/H2O(l)                           1   -2.2446e-09             0
+Alpha 18O O2(aq)/H2O(l)                           1   -2.2632e-09             0
 Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1   -6.5503e-12             0
+Alpha 18O HCO3-/H2O(l)                            1    -4.996e-12             0
 Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
 Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1   -1.7176e-09             0
+Alpha 18O CO3-2/H2O(l)                            1   -1.6187e-09             0
 Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
 Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
 Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
@@ -53308,14 +53269,14 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.989      Charge balance
-                                       pe  =  11.434      Adjusted to redox equilibrium
+                                       pe  =  11.245      Adjusted to redox equilibrium
                         Activity of water  =   0.998
                  Ionic strength (mol/kgw)  =   7.138e-03
                        Mass of water (kg)  =   9.971e-01
                  Total alkalinity (eq/kg)  =   4.902e-03
                        Total CO2 (mol/kg)  =   5.840e-03
-                         Temperature (�C)  =  25.00
-                  Electrical balance (eq)  =   3.530e-13
+                         Temperature (°C)  =  25.00
+                  Electrical balance (eq)  =   1.821e-13
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
                                Iterations  =   2
                                   Total H  = 1.110126e+02
@@ -53324,20 +53285,20 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm�/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
    H3O+            1.111e-07   1.027e-07    -6.954    -6.989    -0.034      0.00
    OH-             1.063e-07   9.713e-08    -6.973    -7.013    -0.039     (0)  
    H2O             5.556e+01   9.980e-01     1.745    -0.001     0.000     18.07
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -125.986  -125.985     0.001     (0)  
+   CH4             0.000e+00   0.000e+00  -124.471  -124.470     0.001     (0)  
 C(4)          5.840e-03
    HCO3-           4.703e-03   4.303e-03    -2.328    -2.366    -0.039     (0)  
    CO2             9.958e-04   9.974e-04    -3.002    -3.001     0.001     (0)  
    CaHCO3+         9.932e-05   9.111e-05    -4.003    -4.040    -0.037     (0)  
-   HC[18O]O2-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    HCO2[18O]-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
+   HCO[18O]O-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
+   HC[18O]O2-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    CaCO3           5.461e-06   5.470e-06    -5.263    -5.262     0.001     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CO3-2           2.801e-06   1.962e-06    -5.553    -5.707    -0.155     (0)  
@@ -53345,9 +53306,9 @@ C(4)          5.840e-03
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-   HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HCO[18O]2-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HC[18O]2O-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
+   HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    CO2[18O]-2      1.677e-08   1.175e-08    -7.776    -7.930    -0.155     (0)  
 Ca            2.451e-03
    Ca+2            2.345e-03   1.659e-03    -2.630    -2.780    -0.150     (0)  
@@ -53355,50 +53316,50 @@ Ca            2.451e-03
    CaCO3           5.461e-06   5.470e-06    -5.263    -5.262     0.001     (0)  
    CaH[13C]O3+     1.109e-06   1.017e-06    -5.955    -5.993    -0.037     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    Ca[13C]O3       6.088e-08   6.098e-08    -7.216    -7.215     0.001     (0)  
    CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-H(0)          2.024e-40
-   H2              1.012e-40   1.014e-40   -39.995   -39.994     0.001     (0)  
-O(0)          8.099e-13
-   O2              4.033e-13   4.040e-13   -12.394   -12.394     0.001     (0)  
-   O[18O]          1.609e-15   1.612e-15   -14.793   -14.793     0.001     (0)  
+H(0)          4.842e-40
+   H2              2.421e-40   2.425e-40   -39.616   -39.615     0.001     (0)  
+O(0)          1.415e-13
+   O2              7.049e-14   7.060e-14   -13.152   -13.151     0.001     (0)  
+   O[18O]          2.813e-16   2.817e-16   -15.551   -15.550     0.001     (0)  
 [13C](-4)     0.000e+00
-   [13C]H4         0.000e+00   0.000e+00  -127.942  -127.941     0.001     (0)  
+   [13C]H4         0.000e+00   0.000e+00  -126.427  -126.426     0.001     (0)  
 [13C](4)      6.511e-05
    H[13C]O3-       5.252e-05   4.805e-05    -4.280    -4.318    -0.039     (0)  
    [13C]O2         1.102e-05   1.104e-05    -4.958    -4.957     0.001     (0)  
    CaH[13C]O3+     1.109e-06   1.017e-06    -5.955    -5.993    -0.037     (0)  
-   H[13C][18O]O2-   1.048e-07   9.586e-08    -6.980    -7.018    -0.039     (0)  
-   H[13C]O[18O]O-   1.048e-07   9.586e-08    -6.980    -7.018    -0.039     (0)  
    H[13C]O2[18O]-   1.048e-07   9.586e-08    -6.980    -7.018    -0.039     (0)  
+   H[13C]O[18O]O-   1.048e-07   9.586e-08    -6.980    -7.018    -0.039     (0)  
+   H[13C][18O]O2-   1.048e-07   9.586e-08    -6.980    -7.018    -0.039     (0)  
    Ca[13C]O3       6.088e-08   6.098e-08    -7.216    -7.215     0.001     (0)  
    [13C]O[18O]     4.584e-08   4.591e-08    -7.339    -7.338     0.001     (0)  
    [13C]O3-2       3.123e-08   2.188e-08    -7.505    -7.660    -0.155     (0)  
-   CaH[13C][18O]O2+   2.213e-09   2.030e-09    -8.655    -8.693    -0.037     (0)  
    CaH[13C]O2[18O]+   2.213e-09   2.030e-09    -8.655    -8.693    -0.037     (0)  
    CaH[13C]O[18O]O+   2.213e-09   2.030e-09    -8.655    -8.693    -0.037     (0)  
+   CaH[13C][18O]O2+   2.213e-09   2.030e-09    -8.655    -8.693    -0.037     (0)  
    Ca[13C]O2[18O]   3.644e-10   3.650e-10    -9.438    -9.438     0.001     (0)  
-   H[13C][18O]O[18O]-   2.091e-10   1.913e-10    -9.680    -9.718    -0.039     (0)  
-   H[13C][18O]2O-   2.091e-10   1.913e-10    -9.680    -9.718    -0.039     (0)  
    H[13C]O[18O]2-   2.091e-10   1.913e-10    -9.680    -9.718    -0.039     (0)  
+   H[13C][18O]2O-   2.091e-10   1.913e-10    -9.680    -9.718    -0.039     (0)  
+   H[13C][18O]O[18O]-   2.091e-10   1.913e-10    -9.680    -9.718    -0.039     (0)  
    [13C]O2[18O]-2   1.869e-10   1.310e-10    -9.728    -9.883    -0.155     (0)  
 [14C](-4)     0.000e+00
-   [14C]H4         0.000e+00   0.000e+00  -139.102  -139.102     0.001     (0)  
+   [14C]H4         0.000e+00   0.000e+00  -137.587  -137.587     0.001     (0)  
 [14C](4)      4.532e-16
    H[14C]O3-       3.661e-16   3.349e-16   -15.436   -15.475    -0.039     (0)  
    [14C]O2         7.617e-17   7.630e-17   -16.118   -16.117     0.001     (0)  
    CaH[14C]O3+     7.730e-18   7.091e-18   -17.112   -17.149    -0.037     (0)  
-   H[14C][18O]O2-   7.304e-19   6.682e-19   -18.136   -18.175    -0.039     (0)  
-   H[14C]O[18O]O-   7.304e-19   6.682e-19   -18.136   -18.175    -0.039     (0)  
    H[14C]O2[18O]-   7.304e-19   6.682e-19   -18.136   -18.175    -0.039     (0)  
+   H[14C]O[18O]O-   7.304e-19   6.682e-19   -18.136   -18.175    -0.039     (0)  
+   H[14C][18O]O2-   7.304e-19   6.682e-19   -18.136   -18.175    -0.039     (0)  
    Ca[14C]O3       4.238e-19   4.245e-19   -18.373   -18.372     0.001     (0)  
    [14C]O[18O]     3.167e-19   3.173e-19   -18.499   -18.499     0.001     (0)  
    [14C]O3-2       2.174e-19   1.523e-19   -18.663   -18.817    -0.155     (0)  
    CaH[14C]O2[18O]+   1.542e-20   1.415e-20   -19.812   -19.849    -0.037     (0)  
-   CaH[14C][18O]O2+   1.542e-20   1.415e-20   -19.812   -19.849    -0.037     (0)  
    CaH[14C]O[18O]O+   1.542e-20   1.415e-20   -19.812   -19.849    -0.037     (0)  
+   CaH[14C][18O]O2+   1.542e-20   1.415e-20   -19.812   -19.849    -0.037     (0)  
    Ca[14C]O2[18O]   2.537e-21   2.541e-21   -20.596   -20.595     0.001     (0)  
    H[14C]O[18O]2-   1.457e-21   1.333e-21   -20.836   -20.875    -0.039     (0)  
    H[14C][18O]2O-   1.457e-21   1.333e-21   -20.836   -20.875    -0.039     (0)  
@@ -53407,29 +53368,29 @@ O(0)          8.099e-13
 [18O](-2)     1.109e-01
    H2[18O]         1.108e-01   1.991e-03    -0.955    -2.701    -1.746     (0)  
    HCO2[18O]-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
-   HC[18O]O2-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    HCO[18O]O-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
+   HC[18O]O2-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-[18O](0)      1.613e-15
-   O[18O]          1.609e-15   1.612e-15   -14.793   -14.793     0.001     (0)  
-   [18O]2          1.606e-18   1.608e-18   -17.794   -17.794     0.001     (0)  
+[18O](0)      2.818e-16
+   O[18O]          2.813e-16   2.817e-16   -15.551   -15.550     0.001     (0)  
+   [18O]2          2.806e-19   2.811e-19   -18.552   -18.551     0.001     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
   [13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
-  [13C]H4(g)     -125.08   -127.94   -2.86  [13C]H4
+  [13C]H4(g)     -123.57   -126.43   -2.86  [13C]H4
   [13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
   [13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
   [14C][18O]2(g)  -20.01    -21.52   -1.50  [14C][18O]2
-  [14C]H4(g)     -136.24   -139.10   -2.86  [14C]H4
+  [14C]H4(g)     -134.73   -137.59   -2.86  [14C]H4
   [14C]O2(g)      -14.65    -16.12   -1.47  [14C]O2
   [14C]O[18O](g)  -17.03    -18.82   -1.79  [14C]O[18O]
-  [18O]2(g)       -15.50    -17.79   -2.29  [18O]2
+  [18O]2(g)       -16.26    -18.55   -2.29  [18O]2
   C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
   Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
   Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
@@ -53443,14 +53404,14 @@ O(0)          8.099e-13
   CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
   CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
   Calcite          -0.01     -8.49   -8.48  CaCO3
-  CH4(g)         -123.13   -125.99   -2.86  CH4
+  CH4(g)         -121.61   -124.47   -2.86  CH4
   CO2(g)           -1.53     -3.00   -1.47  CO2
   CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-  H2(g)           -36.84    -39.99   -3.15  H2
+  H2(g)           -36.47    -39.62   -3.15  H2
   H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
   H2O(g)           -1.51     -0.00    1.51  H2O
-  O2(g)            -9.50    -12.39   -2.89  O2
-  O[18O](g)       -12.20    -15.09   -2.89  O[18O]
+  O2(g)           -10.26    -13.15   -2.89  O2
+  O[18O](g)       -12.96    -15.85   -2.89  O[18O]
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -53540,12 +53501,12 @@ Calcite                                     4.71e-02
 
 Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
 Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
-Alpha 18O O2(aq)/H2O(l)                           1   -2.2591e-09             0
+Alpha 18O O2(aq)/H2O(l)                           1   -2.2444e-09             0
 Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1   -1.1102e-12             0
+Alpha 18O HCO3-/H2O(l)                            1   -2.5535e-12             0
 Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
 Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1   -1.6932e-09             0
+Alpha 18O CO3-2/H2O(l)                            1   -1.8665e-09             0
 Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
 Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
 Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
@@ -53565,14 +53526,14 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.989      Charge balance
-                                       pe  =  11.429      Adjusted to redox equilibrium
+                                       pe  =  11.218      Adjusted to redox equilibrium
                         Activity of water  =   0.998
                  Ionic strength (mol/kgw)  =   7.138e-03
                        Mass of water (kg)  =   9.971e-01
                  Total alkalinity (eq/kg)  =   4.902e-03
                        Total CO2 (mol/kg)  =   5.840e-03
-                         Temperature (�C)  =  25.00
-                  Electrical balance (eq)  =   3.530e-13
+                         Temperature (°C)  =  25.00
+                  Electrical balance (eq)  =   1.821e-13
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
                                Iterations  =   2
                                   Total H  = 1.110126e+02
@@ -53581,30 +53542,30 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm�/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
    H3O+            1.111e-07   1.027e-07    -6.954    -6.989    -0.034      0.00
    OH-             1.063e-07   9.713e-08    -6.973    -7.013    -0.039     (0)  
    H2O             5.556e+01   9.980e-01     1.745    -0.001     0.000     18.07
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -125.945  -125.944     0.001     (0)  
+   CH4             0.000e+00   0.000e+00  -124.259  -124.259     0.001     (0)  
 C(4)          5.840e-03
    HCO3-           4.703e-03   4.303e-03    -2.328    -2.366    -0.039     (0)  
    CO2             9.958e-04   9.974e-04    -3.002    -3.001     0.001     (0)  
    CaHCO3+         9.932e-05   9.111e-05    -4.003    -4.040    -0.037     (0)  
-   HCO[18O]O-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    HCO2[18O]-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
+   HCO[18O]O-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    HC[18O]O2-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    CaCO3           5.461e-06   5.470e-06    -5.263    -5.262     0.001     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CO3-2           2.801e-06   1.962e-06    -5.553    -5.707    -0.155     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-   HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HCO[18O]2-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HC[18O]2O-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
+   HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    CO2[18O]-2      1.677e-08   1.175e-08    -7.776    -7.930    -0.155     (0)  
 Ca            2.451e-03
    Ca+2            2.345e-03   1.659e-03    -2.630    -2.780    -0.150     (0)  
@@ -53612,23 +53573,23 @@ Ca            2.451e-03
    CaCO3           5.461e-06   5.470e-06    -5.263    -5.262     0.001     (0)  
    CaH[13C]O3+     1.109e-06   1.017e-06    -5.955    -5.993    -0.037     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    Ca[13C]O3       6.088e-08   6.098e-08    -7.215    -7.215     0.001     (0)  
    CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-H(0)          2.073e-40
-   H2              1.036e-40   1.038e-40   -39.984   -39.984     0.001     (0)  
-O(0)          7.723e-13
-   O2              3.846e-13   3.853e-13   -12.415   -12.414     0.001     (0)  
-   O[18O]          1.535e-15   1.537e-15   -14.814   -14.813     0.001     (0)  
+H(0)          5.469e-40
+   H2              2.735e-40   2.739e-40   -39.563   -39.562     0.001     (0)  
+O(0)          1.109e-13
+   O2              5.525e-14   5.534e-14   -13.258   -13.257     0.001     (0)  
+   O[18O]          2.205e-16   2.208e-16   -15.657   -15.656     0.001     (0)  
 [13C](-4)     0.000e+00
-   [13C]H4         0.000e+00   0.000e+00  -127.901  -127.900     0.001     (0)  
+   [13C]H4         0.000e+00   0.000e+00  -126.215  -126.215     0.001     (0)  
 [13C](4)      6.511e-05
    H[13C]O3-       5.252e-05   4.805e-05    -4.280    -4.318    -0.039     (0)  
    [13C]O2         1.102e-05   1.104e-05    -4.958    -4.957     0.001     (0)  
    CaH[13C]O3+     1.109e-06   1.017e-06    -5.955    -5.993    -0.037     (0)  
-   H[13C]O[18O]O-   1.048e-07   9.586e-08    -6.980    -7.018    -0.039     (0)  
    H[13C]O2[18O]-   1.048e-07   9.586e-08    -6.980    -7.018    -0.039     (0)  
+   H[13C]O[18O]O-   1.048e-07   9.586e-08    -6.980    -7.018    -0.039     (0)  
    H[13C][18O]O2-   1.048e-07   9.586e-08    -6.980    -7.018    -0.039     (0)  
    Ca[13C]O3       6.088e-08   6.098e-08    -7.215    -7.215     0.001     (0)  
    [13C]O[18O]     4.584e-08   4.591e-08    -7.339    -7.338     0.001     (0)  
@@ -53637,56 +53598,56 @@ O(0)          7.723e-13
    CaH[13C]O[18O]O+   2.213e-09   2.030e-09    -8.655    -8.693    -0.037     (0)  
    CaH[13C][18O]O2+   2.213e-09   2.030e-09    -8.655    -8.693    -0.037     (0)  
    Ca[13C]O2[18O]   3.644e-10   3.650e-10    -9.438    -9.438     0.001     (0)  
-   H[13C][18O]O[18O]-   2.091e-10   1.913e-10    -9.680    -9.718    -0.039     (0)  
-   H[13C][18O]2O-   2.091e-10   1.913e-10    -9.680    -9.718    -0.039     (0)  
    H[13C]O[18O]2-   2.091e-10   1.913e-10    -9.680    -9.718    -0.039     (0)  
+   H[13C][18O]2O-   2.091e-10   1.913e-10    -9.680    -9.718    -0.039     (0)  
+   H[13C][18O]O[18O]-   2.091e-10   1.913e-10    -9.680    -9.718    -0.039     (0)  
    [13C]O2[18O]-2   1.869e-10   1.310e-10    -9.728    -9.883    -0.155     (0)  
 [14C](-4)     0.000e+00
-   [14C]H4         0.000e+00   0.000e+00  -139.065  -139.065     0.001     (0)  
+   [14C]H4         0.000e+00   0.000e+00  -137.380  -137.379     0.001     (0)  
 [14C](4)      4.489e-16
    H[14C]O3-       3.626e-16   3.317e-16   -15.441   -15.479    -0.039     (0)  
    [14C]O2         7.545e-17   7.558e-17   -16.122   -16.122     0.001     (0)  
    CaH[14C]O3+     7.657e-18   7.024e-18   -17.116   -17.153    -0.037     (0)  
-   H[14C][18O]O2-   7.235e-19   6.619e-19   -18.141   -18.179    -0.039     (0)  
-   H[14C]O[18O]O-   7.235e-19   6.619e-19   -18.141   -18.179    -0.039     (0)  
    H[14C]O2[18O]-   7.235e-19   6.619e-19   -18.141   -18.179    -0.039     (0)  
+   H[14C]O[18O]O-   7.235e-19   6.619e-19   -18.141   -18.179    -0.039     (0)  
+   H[14C][18O]O2-   7.235e-19   6.619e-19   -18.141   -18.179    -0.039     (0)  
    Ca[14C]O3       4.198e-19   4.205e-19   -18.377   -18.376     0.001     (0)  
    [14C]O[18O]     3.138e-19   3.143e-19   -18.503   -18.503     0.001     (0)  
    [14C]O3-2       2.153e-19   1.509e-19   -18.667   -18.821    -0.155     (0)  
    CaH[14C]O2[18O]+   1.528e-20   1.401e-20   -19.816   -19.853    -0.037     (0)  
-   CaH[14C][18O]O2+   1.528e-20   1.401e-20   -19.816   -19.853    -0.037     (0)  
    CaH[14C]O[18O]O+   1.528e-20   1.401e-20   -19.816   -19.853    -0.037     (0)  
+   CaH[14C][18O]O2+   1.528e-20   1.401e-20   -19.816   -19.853    -0.037     (0)  
    Ca[14C]O2[18O]   2.513e-21   2.517e-21   -20.600   -20.599     0.001     (0)  
+   H[14C]O[18O]2-   1.443e-21   1.321e-21   -20.841   -20.879    -0.039     (0)  
    H[14C][18O]2O-   1.443e-21   1.321e-21   -20.841   -20.879    -0.039     (0)  
    H[14C][18O]O[18O]-   1.443e-21   1.321e-21   -20.841   -20.879    -0.039     (0)  
-   H[14C]O[18O]2-   1.443e-21   1.321e-21   -20.841   -20.879    -0.039     (0)  
    [14C]O2[18O]-2   1.289e-21   9.029e-22   -20.890   -21.044    -0.155     (0)  
 [18O](-2)     1.109e-01
    H2[18O]         1.108e-01   1.991e-03    -0.955    -2.701    -1.746     (0)  
    HCO2[18O]-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
-   HC[18O]O2-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    HCO[18O]O-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
+   HC[18O]O2-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-[18O](0)      1.538e-15
-   O[18O]          1.535e-15   1.537e-15   -14.814   -14.813     0.001     (0)  
-   [18O]2          1.531e-18   1.534e-18   -17.815   -17.814     0.001     (0)  
+   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+[18O](0)      2.209e-16
+   O[18O]          2.205e-16   2.208e-16   -15.657   -15.656     0.001     (0)  
+   [18O]2          2.199e-19   2.203e-19   -18.658   -18.657     0.001     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
   [13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
-  [13C]H4(g)     -125.04   -127.90   -2.86  [13C]H4
+  [13C]H4(g)     -123.35   -126.21   -2.86  [13C]H4
   [13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
   [13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
   [14C][18O]2(g)  -20.02    -21.52   -1.50  [14C][18O]2
-  [14C]H4(g)     -136.20   -139.06   -2.86  [14C]H4
+  [14C]H4(g)     -134.52   -137.38   -2.86  [14C]H4
   [14C]O2(g)      -14.65    -16.12   -1.47  [14C]O2
   [14C]O[18O](g)  -17.03    -18.82   -1.79  [14C]O[18O]
-  [18O]2(g)       -15.52    -17.81   -2.29  [18O]2
+  [18O]2(g)       -16.37    -18.66   -2.29  [18O]2
   C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
   Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
   Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
@@ -53700,14 +53661,14 @@ O(0)          7.723e-13
   CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
   CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
   Calcite          -0.01     -8.49   -8.48  CaCO3
-  CH4(g)         -123.08   -125.94   -2.86  CH4
+  CH4(g)         -121.40   -124.26   -2.86  CH4
   CO2(g)           -1.53     -3.00   -1.47  CO2
   CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-  H2(g)           -36.83    -39.98   -3.15  H2
+  H2(g)           -36.41    -39.56   -3.15  H2
   H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
   H2O(g)           -1.51     -0.00    1.51  H2O
-  O2(g)            -9.52    -12.41   -2.89  O2
-  O[18O](g)       -12.22    -15.11   -2.89  O[18O]
+  O2(g)           -10.36    -13.26   -2.89  O2
+  O[18O](g)       -13.06    -15.96   -2.89  O[18O]
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -53797,12 +53758,12 @@ Calcite                                     4.76e-02
 
 Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
 Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
-Alpha 18O O2(aq)/H2O(l)                           1   -2.2845e-09             0
+Alpha 18O O2(aq)/H2O(l)                           1   -2.2703e-09             0
 Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1   -1.9984e-12             0
+Alpha 18O HCO3-/H2O(l)                            1    4.4409e-13             0
 Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
 Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1   -1.5639e-09             0
+Alpha 18O CO3-2/H2O(l)                            1   -1.6696e-09             0
 Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
 Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
 Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
@@ -53822,14 +53783,14 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.989      Charge balance
-                                       pe  =  11.434      Adjusted to redox equilibrium
+                                       pe  =  11.264      Adjusted to redox equilibrium
                         Activity of water  =   0.998
                  Ionic strength (mol/kgw)  =   7.138e-03
                        Mass of water (kg)  =   9.971e-01
                  Total alkalinity (eq/kg)  =   4.902e-03
                        Total CO2 (mol/kg)  =   5.840e-03
-                         Temperature (�C)  =  25.00
-                  Electrical balance (eq)  =   3.530e-13
+                         Temperature (°C)  =  25.00
+                  Electrical balance (eq)  =   1.821e-13
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
                                Iterations  =   2
                                   Total H  = 1.110126e+02
@@ -53838,20 +53799,20 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm�/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
    H3O+            1.111e-07   1.027e-07    -6.954    -6.989    -0.034      0.00
    OH-             1.063e-07   9.713e-08    -6.973    -7.013    -0.039     (0)  
    H2O             5.556e+01   9.980e-01     1.745    -0.001     0.000     18.07
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -125.983  -125.983     0.001     (0)  
+   CH4             0.000e+00   0.000e+00  -124.621  -124.620     0.001     (0)  
 C(4)          5.840e-03
    HCO3-           4.703e-03   4.303e-03    -2.328    -2.366    -0.039     (0)  
    CO2             9.958e-04   9.974e-04    -3.002    -3.001     0.001     (0)  
    CaHCO3+         9.932e-05   9.111e-05    -4.003    -4.040    -0.037     (0)  
    HCO2[18O]-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
-   HC[18O]O2-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    HCO[18O]O-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
+   HC[18O]O2-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    CaCO3           5.461e-06   5.470e-06    -5.263    -5.262     0.001     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CO3-2           2.801e-06   1.962e-06    -5.553    -5.707    -0.155     (0)  
@@ -53859,9 +53820,9 @@ C(4)          5.840e-03
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-   HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HCO[18O]2-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HC[18O]2O-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
+   HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    CO2[18O]-2      1.677e-08   1.175e-08    -7.776    -7.930    -0.155     (0)  
 Ca            2.451e-03
    Ca+2            2.345e-03   1.659e-03    -2.630    -2.780    -0.150     (0)  
@@ -53869,81 +53830,81 @@ Ca            2.451e-03
    CaCO3           5.461e-06   5.470e-06    -5.263    -5.262     0.001     (0)  
    CaH[13C]O3+     1.109e-06   1.017e-06    -5.955    -5.993    -0.037     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    Ca[13C]O3       6.088e-08   6.099e-08    -7.215    -7.215     0.001     (0)  
    CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-H(0)          2.027e-40
-   H2              1.014e-40   1.015e-40   -39.994   -39.993     0.001     (0)  
-O(0)          8.074e-13
-   O2              4.021e-13   4.027e-13   -12.396   -12.395     0.001     (0)  
-   O[18O]          1.604e-15   1.607e-15   -14.795   -14.794     0.001     (0)  
+H(0)          4.442e-40
+   H2              2.221e-40   2.225e-40   -39.653   -39.653     0.001     (0)  
+O(0)          1.682e-13
+   O2              8.375e-14   8.388e-14   -13.077   -13.076     0.001     (0)  
+   O[18O]          3.342e-16   3.347e-16   -15.476   -15.475     0.001     (0)  
 [13C](-4)     0.000e+00
-   [13C]H4         0.000e+00   0.000e+00  -127.939  -127.939     0.001     (0)  
+   [13C]H4         0.000e+00   0.000e+00  -126.577  -126.576     0.001     (0)  
 [13C](4)      6.511e-05
    H[13C]O3-       5.252e-05   4.805e-05    -4.280    -4.318    -0.039     (0)  
    [13C]O2         1.102e-05   1.104e-05    -4.958    -4.957     0.001     (0)  
    CaH[13C]O3+     1.109e-06   1.017e-06    -5.955    -5.993    -0.037     (0)  
    H[13C]O2[18O]-   1.048e-07   9.587e-08    -6.980    -7.018    -0.039     (0)  
-   H[13C][18O]O2-   1.048e-07   9.587e-08    -6.980    -7.018    -0.039     (0)  
    H[13C]O[18O]O-   1.048e-07   9.587e-08    -6.980    -7.018    -0.039     (0)  
+   H[13C][18O]O2-   1.048e-07   9.587e-08    -6.980    -7.018    -0.039     (0)  
    Ca[13C]O3       6.088e-08   6.099e-08    -7.215    -7.215     0.001     (0)  
    [13C]O[18O]     4.584e-08   4.591e-08    -7.339    -7.338     0.001     (0)  
    [13C]O3-2       3.123e-08   2.188e-08    -7.505    -7.660    -0.155     (0)  
+   CaH[13C]O2[18O]+   2.213e-09   2.030e-09    -8.655    -8.693    -0.037     (0)  
    CaH[13C]O[18O]O+   2.213e-09   2.030e-09    -8.655    -8.693    -0.037     (0)  
    CaH[13C][18O]O2+   2.213e-09   2.030e-09    -8.655    -8.693    -0.037     (0)  
-   CaH[13C]O2[18O]+   2.213e-09   2.030e-09    -8.655    -8.693    -0.037     (0)  
    Ca[13C]O2[18O]   3.644e-10   3.650e-10    -9.438    -9.438     0.001     (0)  
-   H[13C][18O]O[18O]-   2.091e-10   1.913e-10    -9.680    -9.718    -0.039     (0)  
-   H[13C][18O]2O-   2.091e-10   1.913e-10    -9.680    -9.718    -0.039     (0)  
    H[13C]O[18O]2-   2.091e-10   1.913e-10    -9.680    -9.718    -0.039     (0)  
+   H[13C][18O]2O-   2.091e-10   1.913e-10    -9.680    -9.718    -0.039     (0)  
+   H[13C][18O]O[18O]-   2.091e-10   1.913e-10    -9.680    -9.718    -0.039     (0)  
    [13C]O2[18O]-2   1.869e-10   1.310e-10    -9.728    -9.883    -0.155     (0)  
 [14C](-4)     0.000e+00
-   [14C]H4         0.000e+00   0.000e+00  -139.108  -139.107     0.001     (0)  
+   [14C]H4         0.000e+00   0.000e+00  -137.745  -137.745     0.001     (0)  
 [14C](4)      4.447e-16
    H[14C]O3-       3.592e-16   3.286e-16   -15.445   -15.483    -0.039     (0)  
    [14C]O2         7.475e-17   7.487e-17   -16.126   -16.126     0.001     (0)  
    CaH[14C]O3+     7.585e-18   6.958e-18   -17.120   -17.157    -0.037     (0)  
-   H[14C][18O]O2-   7.167e-19   6.557e-19   -18.145   -18.183    -0.039     (0)  
-   H[14C]O[18O]O-   7.167e-19   6.557e-19   -18.145   -18.183    -0.039     (0)  
    H[14C]O2[18O]-   7.167e-19   6.557e-19   -18.145   -18.183    -0.039     (0)  
+   H[14C]O[18O]O-   7.167e-19   6.557e-19   -18.145   -18.183    -0.039     (0)  
+   H[14C][18O]O2-   7.167e-19   6.557e-19   -18.145   -18.183    -0.039     (0)  
    Ca[14C]O3       4.158e-19   4.165e-19   -18.381   -18.380     0.001     (0)  
    [14C]O[18O]     3.108e-19   3.113e-19   -18.507   -18.507     0.001     (0)  
    [14C]O3-2       2.133e-19   1.494e-19   -18.671   -18.826    -0.155     (0)  
    CaH[14C]O2[18O]+   1.513e-20   1.388e-20   -19.820   -19.858    -0.037     (0)  
-   CaH[14C][18O]O2+   1.513e-20   1.388e-20   -19.820   -19.858    -0.037     (0)  
    CaH[14C]O[18O]O+   1.513e-20   1.388e-20   -19.820   -19.858    -0.037     (0)  
+   CaH[14C][18O]O2+   1.513e-20   1.388e-20   -19.820   -19.858    -0.037     (0)  
    Ca[14C]O2[18O]   2.489e-21   2.493e-21   -20.604   -20.603     0.001     (0)  
-   H[14C][18O]O[18O]-   1.430e-21   1.308e-21   -20.845   -20.883    -0.039     (0)  
    H[14C]O[18O]2-   1.430e-21   1.308e-21   -20.845   -20.883    -0.039     (0)  
    H[14C][18O]2O-   1.430e-21   1.308e-21   -20.845   -20.883    -0.039     (0)  
+   H[14C][18O]O[18O]-   1.430e-21   1.308e-21   -20.845   -20.883    -0.039     (0)  
    [14C]O2[18O]-2   1.277e-21   8.945e-22   -20.894   -21.048    -0.155     (0)  
 [18O](-2)     1.109e-01
    H2[18O]         1.108e-01   1.991e-03    -0.955    -2.701    -1.746     (0)  
    HCO2[18O]-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
-   HC[18O]O2-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    HCO[18O]O-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
+   HC[18O]O2-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-[18O](0)      1.608e-15
-   O[18O]          1.604e-15   1.607e-15   -14.795   -14.794     0.001     (0)  
-   [18O]2          1.601e-18   1.603e-18   -17.796   -17.795     0.001     (0)  
+[18O](0)      3.348e-16
+   O[18O]          3.342e-16   3.347e-16   -15.476   -15.475     0.001     (0)  
+   [18O]2          3.334e-19   3.339e-19   -18.477   -18.476     0.001     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
   [13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
-  [13C]H4(g)     -125.08   -127.94   -2.86  [13C]H4
+  [13C]H4(g)     -123.72   -126.58   -2.86  [13C]H4
   [13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
   [13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
   [14C][18O]2(g)  -20.02    -21.53   -1.50  [14C][18O]2
-  [14C]H4(g)     -136.25   -139.11   -2.86  [14C]H4
+  [14C]H4(g)     -134.88   -137.74   -2.86  [14C]H4
   [14C]O2(g)      -14.66    -16.13   -1.47  [14C]O2
   [14C]O[18O](g)  -17.04    -18.83   -1.79  [14C]O[18O]
-  [18O]2(g)       -15.50    -17.80   -2.29  [18O]2
+  [18O]2(g)       -16.19    -18.48   -2.29  [18O]2
   C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
   Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
   Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
@@ -53957,14 +53918,14 @@ O(0)          8.074e-13
   CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
   CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
   Calcite          -0.01     -8.49   -8.48  CaCO3
-  CH4(g)         -123.12   -125.98   -2.86  CH4
+  CH4(g)         -121.76   -124.62   -2.86  CH4
   CO2(g)           -1.53     -3.00   -1.47  CO2
   CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-  H2(g)           -36.84    -39.99   -3.15  H2
+  H2(g)           -36.50    -39.65   -3.15  H2
   H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
   H2O(g)           -1.51     -0.00    1.51  H2O
-  O2(g)            -9.50    -12.39   -2.89  O2
-  O[18O](g)       -12.20    -15.09   -2.89  O[18O]
+  O2(g)           -10.18    -13.08   -2.89  O2
+  O[18O](g)       -12.88    -15.78   -2.89  O[18O]
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -53977,7 +53938,3 @@ End of simulation.
 Reading input data for simulation 114.
 --------------------------------------
 
--------------------------------
-End of Run after 0.967 Seconds.
--------------------------------
-
diff --git a/ex21.out b/ex21.out
index 3fe21e11..b97d6ce4 100644
--- a/ex21.out
+++ b/ex21.out
@@ -107,15 +107,16 @@ Initial solution 0.	column with only cell 1, two boundary solutions 0 and 2.
 
                                        pH  =   7.000    
                                        pe  =   4.000    
-      Specific Conductance (�S/cm,  25�C)  = 123
-                          Density (g/cm�)  =   0.99708
+      Specific Conductance (µS/cm,  25°C)  = 123
+                          Density (g/cm³)  =   0.99708
                                Volume (L)  =   1.00298
+                        Viscosity (mPa s)  =   0.89026
                         Activity of water  =   1.000
                  Ionic strength (mol/kgw)  =   1.000e-03
                        Mass of water (kg)  =   1.000e+00
-                 Total alkalinity (eq/kg)  =   1.451e-09
-                         Temperature (�C)  =  25.00
-                  Electrical balance (eq)  =  -1.451e-09
+                 Total alkalinity (eq/kg)  =   1.417e-09
+                         Temperature (°C)  =  25.00
+                  Electrical balance (eq)  =  -1.417e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
                                Iterations  =   3
                                   Total H  = 1.110124e+02
@@ -124,13 +125,14 @@ Initial solution 0.	column with only cell 1, two boundary solutions 0 and 2.
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm�/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
    OH-             1.049e-07   1.012e-07    -6.979    -6.995    -0.016     -4.11
    H+              1.035e-07   1.000e-07    -6.985    -7.000    -0.015      0.00
    H2O             5.551e+01   1.000e+00     1.744    -0.000     0.000     18.07
 Cl            1.000e-03
    Cl-             1.000e-03   9.649e-04    -3.000    -3.016    -0.016     18.07
+   HCl             3.321e-11   3.324e-11   -10.479   -10.478     0.000     (0)  
 H(0)          1.416e-25
    H2              7.078e-26   7.079e-26   -25.150   -25.150     0.000     28.61
 Na            1.000e-03
@@ -196,7 +198,7 @@ Reading input data for simulation 2.
 	120  por_clay = 0.159
 	130  rho_b_eps = 2.7 * (1 - por_clay) / por_clay  # clay bulk density / porosity / (kg/L)
 	140  CEC = 0.09 * rho_b_eps   # CEC / (eq/L porewater)
-	150  A_por = 37e3 * rho_b_eps # pore surface area / (m�/L porewater)
+	150  A_por = 37e3 * rho_b_eps # pore surface area / (m²/L porewater)
 	160  DIM tracer$(4), exp_time(4), scale_y1$(4), scale_y2$(4), profile_y1$(4), profile_y2$(4)
 	170  DATA 'Hto', 'Cl_tr', 'Na_tr', 'Cs'
 	180  READ tracer$(1), tracer$(2), tracer$(3), tracer$(4)
@@ -210,7 +212,7 @@ Reading input data for simulation 2.
 	290  READ profile_y1$(1), profile_y1$(2), profile_y1$(3), profile_y1$(4)
 	300  DATA '0 1.2e-9', '0 2.5e-5', '0 6e-10', '0 auto'
 	310  READ profile_y2$(1), profile_y2$(2), profile_y2$(3), profile_y2$(4)
-	350  Dw = 2.5e-9              # default tracer diffusion coefficient / (m�/s)
+	350  Dw = 2.5e-9              # default tracer diffusion coefficient / (m²/s)
 	360  nfilt1 = 1               # number of cells in filter 1
 	370  nfilt2 = 1               # number of cells in filter 2
 	380  nclay = 11               # number of clay cells
@@ -431,15 +433,16 @@ WARNING: USER_PUNCH: Headings count does not match number of calls to PUNCH.
 
                                        pH  =   7.600    
                                        pe  =  13.120      Equilibrium with O2(g)
-      Specific Conductance (�S/cm,  23�C)  = 28919
-                          Density (g/cm�)  =   1.01167
-                               Volume (L)  =   0.20147
+      Specific Conductance (µS/cm,  23°C)  = 28957
+                          Density (g/cm³)  =   1.01168
+                               Volume (L)  =   0.20146
+                        Viscosity (mPa s)  =   0.96825
                         Activity of water  =   0.990
-                 Ionic strength (mol/kgw)  =   3.658e-01
+                 Ionic strength (mol/kgw)  =   3.653e-01
                        Mass of water (kg)  =   2.000e-01
-                    Total carbon (mol/kg)  =   4.787e-04
-                       Total CO2 (mol/kg)  =   4.787e-04
-                         Temperature (�C)  =  23.00
+                    Total carbon (mol/kg)  =   4.811e-04
+                       Total CO2 (mol/kg)  =   4.811e-04
+                         Temperature (°C)  =  23.00
                   Electrical balance (eq)  =  -1.312e-04
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.10
                                Iterations  =   6
@@ -449,87 +452,94 @@ WARNING: USER_PUNCH: Headings count does not match number of calls to PUNCH.
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm�/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
-   OH-             5.192e-07   3.419e-07    -6.285    -6.466    -0.181     -3.26
+   OH-             5.191e-07   3.419e-07    -6.285    -6.466    -0.181     -3.26
    H+              3.238e-08   2.512e-08    -7.490    -7.600    -0.110      0.00
    H2O             5.551e+01   9.899e-01     1.744    -0.004     0.000     18.06
-C(4)          4.787e-04
-   HCO3-           3.775e-04   2.682e-04    -3.423    -3.571    -0.148     25.92
-   CaHCO3+         3.021e-05   2.187e-05    -4.520    -4.660    -0.140      9.84
-   NaHCO3          2.416e-05   2.628e-05    -4.617    -4.580     0.037      1.80
-   MgHCO3+         2.132e-05   1.437e-05    -4.671    -4.843    -0.171      5.70
-   CO2             1.444e-05   1.570e-05    -4.841    -4.804     0.037     34.33
-   CaCO3           4.709e-06   5.122e-06    -5.327    -5.291     0.037    -14.61
-   NaCO3-          1.904e-06   1.393e-06    -5.720    -5.856    -0.136      1.01
-   MgCO3           1.887e-06   2.053e-06    -5.724    -5.688     0.037    -17.09
-   CO3-2           1.885e-06   4.805e-07    -5.725    -6.318    -0.594     -3.10
-   SrHCO3+         6.907e-07   4.908e-07    -6.161    -6.309    -0.148     (0)  
-   SrCO3           3.405e-08   3.704e-08    -7.468    -7.431     0.037    -14.14
-   (CO2)2          3.892e-12   4.234e-12   -11.410   -11.373     0.037     68.67
+C(4)          4.811e-04
+   HCO3-           3.809e-04   2.707e-04    -3.419    -3.568    -0.148     25.73
+   CaHCO3+         3.057e-05   2.214e-05    -4.515    -4.655    -0.140      9.84
+   NaHCO3          2.383e-05   2.891e-05    -4.623    -4.539     0.084     28.00
+   MgHCO3+         2.149e-05   1.449e-05    -4.668    -4.839    -0.171      5.70
+   CO2             1.499e-05   1.585e-05    -4.824    -4.800     0.024     34.33
+   CaCO3           4.767e-06   5.185e-06    -5.322    -5.285     0.037    -14.61
+   MgCO3           1.903e-06   2.070e-06    -5.721    -5.684     0.037    -17.09
+   CO3-2           1.901e-06   4.849e-07    -5.721    -6.314    -0.593     -1.67
+   SrHCO3+         6.993e-07   4.970e-07    -6.155    -6.304    -0.148     (0)  
+   SrCO3           3.448e-08   3.750e-08    -7.462    -7.426     0.037    -14.14
+   (CO2)2          3.964e-12   4.312e-12   -11.402   -11.365     0.037     68.67
 Ca            2.580e-02
-   Ca+2            2.377e-02   6.596e-03    -1.624    -2.181    -0.557    -17.02
-   CaSO4           1.991e-03   2.166e-03    -2.701    -2.664     0.037      7.42
-   CaHCO3+         3.021e-05   2.187e-05    -4.520    -4.660    -0.140      9.84
-   CaCO3           4.709e-06   5.122e-06    -5.327    -5.291     0.037    -14.61
-   CaOH+           5.898e-08   4.314e-08    -7.229    -7.365    -0.136     (0)  
-   CaHSO4+         4.752e-10   3.476e-10    -9.323    -9.459    -0.136     (0)  
+   Ca+2            2.384e-02   6.616e-03    -1.623    -2.179    -0.557    -17.02
+   CaSO4           1.923e-03   2.092e-03    -2.716    -2.679     0.037      7.42
+   CaHCO3+         3.057e-05   2.214e-05    -4.515    -4.655    -0.140      9.84
+   CaCO3           4.767e-06   5.185e-06    -5.322    -5.285     0.037    -14.61
+   CaOH+           5.916e-08   4.327e-08    -7.228    -7.364    -0.136     (0)  
+   CaHSO4+         4.591e-10   3.358e-10    -9.338    -9.474    -0.136     (0)  
 Cl            3.000e-01
    Cl-             3.000e-01   2.017e-01    -0.523    -0.695    -0.172     18.53
+   HCl             1.235e-09   1.767e-09    -8.908    -8.753     0.155     (0)  
 H(0)          0.000e+00
    H2              0.000e+00   0.000e+00   -44.617   -44.580     0.037     28.61
 Hto           1.140e-09
    Hto             1.140e-09   1.140e-09    -8.943    -8.943     0.000     (0)  
 K             1.610e-03
-   K+              1.591e-03   1.061e-03    -2.798    -2.974    -0.176      9.40
-   KSO4-           1.899e-05   1.349e-05    -4.722    -4.870    -0.148     34.58
+   K+              1.595e-03   1.064e-03    -2.797    -2.973    -0.176      9.40
+   KSO4-           1.464e-05   7.267e-06    -4.834    -5.139    -0.304     29.98
 Mg            1.690e-02
-   Mg+2            1.511e-02   4.617e-03    -1.821    -2.336    -0.515    -20.64
-   MgSO4           1.771e-03   1.926e-03    -2.752    -2.715     0.037      5.76
-   MgHCO3+         2.132e-05   1.437e-05    -4.671    -4.843    -0.171      5.70
-   MgCO3           1.887e-06   2.053e-06    -5.724    -5.688     0.037    -17.09
-   MgOH+           7.503e-07   5.508e-07    -6.125    -6.259    -0.134     (0)  
+   Mg+2            1.509e-02   4.612e-03    -1.821    -2.336    -0.515    -20.64
+   MgSO4           1.750e-03   2.071e-03    -2.757    -2.684     0.073     -1.17
+   Mg(SO4)2-2      4.016e-05   1.278e-05    -4.396    -4.894    -0.497     46.11
+   MgHCO3+         2.149e-05   1.449e-05    -4.668    -4.839    -0.171      5.70
+   MgCO3           1.903e-06   2.070e-06    -5.721    -5.684     0.037    -17.09
+   MgOH+           7.495e-07   5.502e-07    -6.125    -6.259    -0.134     (0)  
 Na            2.400e-01
-   Na+             2.377e-01   1.723e-01    -0.624    -0.764    -0.140     -0.85
-   NaSO4-          2.249e-03   1.598e-03    -2.648    -2.796    -0.148     19.10
-   NaHCO3          2.416e-05   2.628e-05    -4.617    -4.580     0.037      1.80
-   NaCO3-          1.904e-06   1.393e-06    -5.720    -5.856    -0.136      1.01
-   NaOH            5.415e-18   5.890e-18   -17.266   -17.230     0.037     (0)  
+   Na+             2.374e-01   1.721e-01    -0.624    -0.764    -0.140     -0.85
+   NaSO4-          2.562e-03   1.263e-03    -2.591    -2.899    -0.307     18.52
+   NaHCO3          2.383e-05   2.891e-05    -4.623    -4.539     0.084     28.00
+   NaOH            5.408e-18   5.883e-18   -17.267   -17.230     0.037     (0)  
 O(0)          2.437e-04
    O2              1.218e-04   1.325e-04    -3.914    -3.878     0.037     30.24
 S(6)          1.410e-02
-   SO4-2           8.029e-03   1.874e-03    -2.095    -2.727    -0.632     16.37
-   NaSO4-          2.249e-03   1.598e-03    -2.648    -2.796    -0.148     19.10
-   CaSO4           1.991e-03   2.166e-03    -2.701    -2.664     0.037      7.42
-   MgSO4           1.771e-03   1.926e-03    -2.752    -2.715     0.037      5.76
-   SrSO4           4.203e-05   4.572e-05    -4.376    -4.340     0.037     24.16
-   KSO4-           1.899e-05   1.349e-05    -4.722    -4.870    -0.148     34.58
-   HSO4-           5.993e-09   4.384e-09    -8.222    -8.358    -0.136     40.64
-   CaHSO4+         4.752e-10   3.476e-10    -9.323    -9.459    -0.136     (0)  
+   SO4-2           7.729e-03   1.805e-03    -2.112    -2.743    -0.632     16.64
+   NaSO4-          2.562e-03   1.263e-03    -2.591    -2.899    -0.307     18.52
+   CaSO4           1.923e-03   2.092e-03    -2.716    -2.679     0.037      7.42
+   MgSO4           1.750e-03   2.071e-03    -2.757    -2.684     0.073     -1.17
+   SrSO4           4.061e-05   4.418e-05    -4.391    -4.355     0.037     24.16
+   Mg(SO4)2-2      4.016e-05   1.278e-05    -4.396    -4.894    -0.497     46.11
+   KSO4-           1.464e-05   7.267e-06    -4.834    -5.139    -0.304     29.98
+   HSO4-           5.771e-09   4.222e-09    -8.239    -8.374    -0.136     40.64
+   CaHSO4+         4.591e-10   3.358e-10    -9.338    -9.474    -0.136     (0)  
 Sr            5.050e-04
-   Sr+2            4.622e-04   1.281e-04    -3.335    -3.892    -0.557    -16.73
-   SrSO4           4.203e-05   4.572e-05    -4.376    -4.340     0.037     24.16
-   SrHCO3+         6.907e-07   4.908e-07    -6.161    -6.309    -0.148     (0)  
-   SrCO3           3.405e-08   3.704e-08    -7.468    -7.431     0.037    -14.14
-   SrOH+           3.693e-10   2.589e-10    -9.433    -9.587    -0.154     (0)  
+   Sr+2            4.637e-04   1.285e-04    -3.334    -3.891    -0.557    -16.73
+   SrSO4           4.061e-05   4.418e-05    -4.391    -4.355     0.037     24.16
+   SrHCO3+         6.993e-07   4.970e-07    -6.155    -6.304    -0.148     (0)  
+   SrCO3           3.448e-08   3.750e-08    -7.462    -7.426     0.037    -14.14
+   SrOH+           3.705e-10   2.598e-10    -9.431    -9.585    -0.154     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(296 K,   1 atm)
 
-  Anhydrite        -0.65     -4.91   -4.26  CaSO4
-  Aragonite        -0.18     -8.50   -8.32  CaCO3
-  Calcite          -0.03     -8.50   -8.47  CaCO3
-  Celestite         0.03     -6.62   -6.65  SrSO4
+  Anhydrite        -0.67     -4.92   -4.26  CaSO4
+  Aragonite        -0.17     -8.49   -8.32  CaCO3
+  Arcanite         -6.78     -8.69   -1.91  K2SO4
+  Calcite          -0.03     -8.49   -8.47  CaCO3
+  Celestite         0.01     -6.63   -6.65  SrSO4
   CO2(g)           -3.36     -4.80   -1.44  CO2
-  Dolomite         -0.11    -17.15  -17.04  CaMg(CO3)2
-  Gypsum           -0.33     -4.92   -4.58  CaSO4:2H2O
+  Dolomite         -0.09    -17.14  -17.05  CaMg(CO3)2
+  Epsomite         -3.36     -5.11   -1.75  MgSO4:7H2O
+  Gypsum           -0.35     -4.93   -4.58  CaSO4:2H2O
   H2(g)           -41.48    -44.58   -3.10  H2
   H2O(g)           -1.56     -0.00    1.55  H2O
   Halite           -3.03     -1.46    1.57  NaCl
+  Hexahydrite      -3.54     -5.11   -1.57  MgSO4:6H2O
+  Kieserite        -3.91     -5.08   -1.17  MgSO4:H2O
+  Mirabilite       -2.99     -4.32   -1.33  Na2SO4:10H2O
   O2(g)            -1.00     -3.88   -2.88  O2	 Pressure   0.1 atm, phi 1.000
   Strontianite     -0.94    -10.21   -9.27  SrCO3
   Sylvite          -4.56     -3.67    0.89  KCl
+  Thenardite       -3.98     -4.27   -0.29  Na2SO4
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -919,6 +929,10 @@ WARNING: No porosities were read; used the value 1.59e-01 from -multi_D.
 	 60 put(a, 2)	
 	 70 plot_xy days, equi("A_Hto"), y_axis = 2, color = Red, symbol = None	        
 	END	  
+WARNING: 
+Calculating transport: 1 (mobile) cells, 1120 shifts, 1 mixruns...
+
+
 WARNING: Maximum iterations exceeded, 100
 
 WARNING: Numerical method failed with this set of convergence parameters.
@@ -1111,13 +1125,12 @@ WARNING: Numerical method failed with this set of convergence parameters.
 
 WARNING: Trying diagonal scaling ...
 
-WARNING: Maximum iterations exceeded, 100
-
 	TRANSPORT	 
 	 shifts 0	
 	 punch_frequency 2
 	 punch_cells 3-17	
 	USER_GRAPH 1
+WARNING: No porosities were read; used the value 1.59e-01 from -multi_D.
 	 -detach	
 	USER_GRAPH 5 Example 21
 	 -chart_title "Hto Concentration Profile: Filter1 | Clay | Filter2"	
@@ -1144,7 +1157,7 @@ WARNING: Maximum iterations exceeded, 100
 	 220 IF cell_no = 3 THEN put(y1, 15)	
 	 230 IF (cell_no < 5 OR cell_no > 15) THEN GOTO 400	
 	 240 y2 = SYS("Hto") / (tot("water") + edl("water"))	
-	 250 REM y2 = y2 / 1.4281e+01
+	 250 REM y2 = y2 / 1.4281e+01# conc / kg solid	
 	 260 plot_xy xval * 1e3, y2, symbol = Circle, y_axis = 2	
 	 270 IF (cell_no > 6) THEN GOTO 400	
 	 280 IF 1 THEN plot_xy 1.8000e+00, get(15), color = Black, symbol = None	
@@ -1152,8 +1165,8 @@ WARNING: Maximum iterations exceeded, 100
 	 300 put(0, 15)	
 	 400 put(xval, 14)	        
 	END	
-	END
---------------------------------
-End of Run after 18.281 Seconds.
---------------------------------
+WARNING: 
+Calculating transport: 1 (mobile) cells, 0 shifts, 1 mixruns...
 
+
+	END
diff --git a/ex21_Cs_rad.tsv b/ex21_Cs_rad.tsv
index b32f4105..2c28df42 100644
--- a/ex21_Cs_rad.tsv
+++ b/ex21_Cs_rad.tsv
@@ -1,804 +1,804 @@
-Days	A_Cs	Flux
-symbol_size	2
-y_axis	2	1
- 2.000e+00	 0.000e+00
- 3.000e+00		 0.000e+00
- 4.000e+00	 0.000e+00
- 5.000e+00		 0.000e+00
- 7.000e+00	 0.000e+00
- 8.000e+00		 0.000e+00
- 9.000e+00	 0.000e+00
- 1.000e+01		 0.000e+00
- 1.100e+01	 0.000e+00
- 1.250e+01		 0.000e+00
- 1.399e+01	 0.000e+00
- 1.500e+01		 0.000e+00
- 1.600e+01	 0.000e+00
- 1.700e+01		 0.000e+00
- 1.800e+01	 0.000e+00
- 1.949e+01		 0.000e+00
- 2.099e+01	 0.000e+00
- 2.199e+01		 0.000e+00
- 2.299e+01	 0.000e+00
- 2.399e+01		 0.000e+00
- 2.500e+01	 0.000e+00
- 2.649e+01		 0.000e+00
- 2.799e+01	 0.000e+00
- 2.899e+01		 0.000e+00
- 3.000e+01	 0.000e+00
- 3.100e+01		 0.000e+00
- 3.200e+01	 0.000e+00
- 3.300e+01		 0.000e+00
- 3.500e+01	 0.000e+00
- 3.600e+01		 0.000e+00
- 3.700e+01	 0.000e+00
- 3.800e+01		 0.000e+00
- 3.900e+01	 0.000e+00
- 4.000e+01		 0.000e+00
- 4.200e+01	 0.000e+00
- 4.300e+01		 0.000e+00
- 4.400e+01	 0.000e+00
- 4.500e+01		 0.000e+00
- 4.600e+01	 0.000e+00
- 4.700e+01		 0.000e+00
- 4.900e+01	 0.000e+00
- 5.000e+01		 0.000e+00
- 5.100e+01	 0.000e+00
- 5.200e+01		 0.000e+00
- 5.300e+01	 0.000e+00
- 5.449e+01		 0.000e+00
- 5.599e+01	 0.000e+00
- 5.699e+01		 4.178e-13
- 5.799e+01	 6.002e-10
- 5.899e+01		 1.257e-12
- 5.999e+01	 2.403e-09
- 6.150e+01		 7.776e-12
- 6.300e+01	 1.917e-08
- 6.400e+01		 1.823e-11
- 6.500e+01	 4.531e-08
- 6.600e+01		 3.015e-11
- 6.700e+01	 8.856e-08
- 6.850e+01		 4.542e-11
- 7.000e+01	 1.863e-07
- 7.100e+01		 6.332e-11
- 7.200e+01	 2.771e-07
- 7.300e+01		 7.770e-11
- 7.400e+01	 3.885e-07
- 7.500e+01		 8.712e-11
- 7.700e+01	 5.759e-07
- 7.800e+01		 1.173e-10
- 7.900e+01	 7.438e-07
- 8.000e+01		 1.484e-10
- 8.100e+01	 9.569e-07
- 8.200e+01		 1.399e-10
- 8.400e+01	 1.258e-06
- 8.500e+01		 1.893e-10
- 8.600e+01	 1.529e-06
- 8.700e+01		 1.928e-10
- 8.800e+01	 1.806e-06
- 8.950e+01		 1.838e-10
- 9.100e+01	 2.201e-06
- 9.200e+01		 2.335e-10
- 9.300e+01	 2.536e-06
- 9.400e+01		 2.716e-10
- 9.500e+01	 2.925e-06
- 9.650e+01		 2.367e-10
- 9.800e+01	 3.435e-06
- 9.900e+01		 2.993e-10
- 1.000e+02	 3.864e-06
- 1.010e+02		 3.404e-10
- 1.020e+02	 4.352e-06
- 1.035e+02		 9.918e-10
- 1.050e+02	 6.485e-06
- 1.060e+02		 9.313e-10
- 1.070e+02	 7.821e-06
- 1.080e+02		 9.768e-10
- 1.090e+02	 9.222e-06
- 1.100e+02		 8.721e-10
- 1.120e+02	 1.110e-05
- 1.130e+02		 1.065e-09
- 1.140e+02	 1.262e-05
- 1.150e+02		 1.127e-09
- 1.160e+02	 1.424e-05
- 1.170e+02		 1.297e-09
- 1.190e+02	 1.703e-05
- 1.200e+02		 1.211e-09
- 1.210e+02	 1.877e-05
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diff --git a/ex21_Na_tr_rad.tsv b/ex21_Na_tr_rad.tsv
index 8b61883a..b8afd90b 100644
--- a/ex21_Na_tr_rad.tsv
+++ b/ex21_Na_tr_rad.tsv
@@ -1,85 +1,85 @@
-Days	A_22Na	Flux
-y_axis	2	1
- 0.000e+00	 0.000e+00
- 5.000e-01		 2.775e-20
- 1.000e+00	 1.990e-17
- 1.500e+00		 5.969e-18
- 2.000e+00	 4.300e-15
- 2.500e+00		 3.793e-17
- 3.000e+00	 3.150e-14
- 3.500e+00		 9.832e-17
- 4.000e+00	 1.020e-13
- 4.500e+00		 1.548e-16
- 5.000e+00	 2.130e-13
- 5.480e+00		 2.048e-16
- 5.960e+00	 3.540e-13
- 6.480e+00		 2.347e-16
- 7.000e+00	 5.290e-13
- 7.500e+00		 2.747e-16
- 8.000e+00	 7.260e-13
- 8.500e+00		 3.068e-16
- 9.000e+00	 9.460e-13
- 9.500e+00		 3.124e-16
- 1.000e+01	 1.170e-12
- 1.050e+01		 3.347e-16
- 1.100e+01	 1.410e-12
- 1.150e+01		 3.487e-16
- 1.200e+01	 1.660e-12
- 1.250e+01		 3.626e-16
- 1.300e+01	 1.920e-12
- 1.350e+01		 3.626e-16
- 1.400e+01	 2.180e-12
- 1.450e+01		 3.626e-16
- 1.500e+01	 2.440e-12
- 1.550e+01		 3.766e-16
- 1.600e+01	 2.710e-12
- 1.650e+01		 3.766e-16
- 1.700e+01	 2.980e-12
- 1.751e+01		 3.314e-16
- 1.801e+01	 3.220e-12
- 1.851e+01		 4.085e-16
- 1.900e+01	 3.510e-12
- 1.950e+01		 3.905e-16
- 2.000e+01	 3.790e-12
- 2.050e+01		 3.905e-16
- 2.100e+01	 4.070e-12
- 2.150e+01		 3.905e-16
- 2.200e+01	 4.350e-12
- 2.250e+01		 3.905e-16
- 2.300e+01	 4.630e-12
- 2.351e+01		 3.866e-16
- 2.401e+01	 4.910e-12
- 2.451e+01		 3.487e-16
- 2.501e+01	 5.160e-12
- 2.551e+01		 4.226e-16
- 2.600e+01	 5.460e-12
- 2.650e+01		 3.766e-16
- 2.700e+01	 5.730e-12
- 2.750e+01		 3.905e-16
- 2.800e+01	 6.010e-12
- 2.850e+01		 3.766e-16
- 2.900e+01	 6.280e-12
- 2.950e+01		 3.766e-16
- 3.000e+01	 6.550e-12
- 3.050e+01		 3.766e-16
- 3.100e+01	 6.820e-12
- 3.150e+01		 3.766e-16
- 3.200e+01	 7.090e-12
- 3.250e+01		 3.347e-16
- 3.300e+01	 7.330e-12
- 3.350e+01		 4.045e-16
- 3.400e+01	 7.620e-12
- 3.450e+01		 3.766e-16
- 3.500e+01	 7.890e-12
- 3.550e+01		 3.766e-16
- 3.600e+01	 8.160e-12
- 3.650e+01		 3.766e-16
- 3.700e+01	 8.430e-12
- 3.750e+01		 3.766e-16
- 3.800e+01	 8.700e-12
- 3.850e+01		 3.766e-16
- 3.900e+01	 8.970e-12
- 3.950e+01		 3.766e-16
- 4.000e+01	 9.240e-12
- 4.050e+01		 3.626e-16
- 4.100e+01	 9.500e-12
+Days	A_22Na	Flux
+y_axis	2	1
+ 0.000e+00	 0.000e+00
+ 5.000e-01		 2.775e-20
+ 1.000e+00	 1.990e-17
+ 1.500e+00		 5.969e-18
+ 2.000e+00	 4.300e-15
+ 2.500e+00		 3.793e-17
+ 3.000e+00	 3.150e-14
+ 3.500e+00		 9.832e-17
+ 4.000e+00	 1.020e-13
+ 4.500e+00		 1.548e-16
+ 5.000e+00	 2.130e-13
+ 5.480e+00		 2.048e-16
+ 5.960e+00	 3.540e-13
+ 6.480e+00		 2.347e-16
+ 7.000e+00	 5.290e-13
+ 7.500e+00		 2.747e-16
+ 8.000e+00	 7.260e-13
+ 8.500e+00		 3.068e-16
+ 9.000e+00	 9.460e-13
+ 9.500e+00		 3.124e-16
+ 1.000e+01	 1.170e-12
+ 1.050e+01		 3.347e-16
+ 1.100e+01	 1.410e-12
+ 1.150e+01		 3.487e-16
+ 1.200e+01	 1.660e-12
+ 1.250e+01		 3.626e-16
+ 1.300e+01	 1.920e-12
+ 1.350e+01		 3.626e-16
+ 1.400e+01	 2.180e-12
+ 1.450e+01		 3.626e-16
+ 1.500e+01	 2.440e-12
+ 1.550e+01		 3.766e-16
+ 1.600e+01	 2.710e-12
+ 1.650e+01		 3.766e-16
+ 1.700e+01	 2.980e-12
+ 1.751e+01		 3.314e-16
+ 1.801e+01	 3.220e-12
+ 1.851e+01		 4.085e-16
+ 1.900e+01	 3.510e-12
+ 1.950e+01		 3.905e-16
+ 2.000e+01	 3.790e-12
+ 2.050e+01		 3.905e-16
+ 2.100e+01	 4.070e-12
+ 2.150e+01		 3.905e-16
+ 2.200e+01	 4.350e-12
+ 2.250e+01		 3.905e-16
+ 2.300e+01	 4.630e-12
+ 2.351e+01		 3.866e-16
+ 2.401e+01	 4.910e-12
+ 2.451e+01		 3.487e-16
+ 2.501e+01	 5.160e-12
+ 2.551e+01		 4.226e-16
+ 2.600e+01	 5.460e-12
+ 2.650e+01		 3.766e-16
+ 2.700e+01	 5.730e-12
+ 2.750e+01		 3.905e-16
+ 2.800e+01	 6.010e-12
+ 2.850e+01		 3.766e-16
+ 2.900e+01	 6.280e-12
+ 2.950e+01		 3.766e-16
+ 3.000e+01	 6.550e-12
+ 3.050e+01		 3.766e-16
+ 3.100e+01	 6.820e-12
+ 3.150e+01		 3.766e-16
+ 3.200e+01	 7.090e-12
+ 3.250e+01		 3.347e-16
+ 3.300e+01	 7.330e-12
+ 3.350e+01		 4.045e-16
+ 3.400e+01	 7.620e-12
+ 3.450e+01		 3.766e-16
+ 3.500e+01	 7.890e-12
+ 3.550e+01		 3.766e-16
+ 3.600e+01	 8.160e-12
+ 3.650e+01		 3.766e-16
+ 3.700e+01	 8.430e-12
+ 3.750e+01		 3.766e-16
+ 3.800e+01	 8.700e-12
+ 3.850e+01		 3.766e-16
+ 3.900e+01	 8.970e-12
+ 3.950e+01		 3.766e-16
+ 4.000e+01	 9.240e-12
+ 4.050e+01		 3.626e-16
+ 4.100e+01	 9.500e-12
diff --git a/ex22.out b/ex22.out
index 59687df3..f5e62278 100644
--- a/ex22.out
+++ b/ex22.out
@@ -71,16 +71,15 @@ Initial solution 1.
 
                                        pH  =   7.000    
                                        pe  =   4.000    
-      Specific Conductance (�S/cm,  25�C)  = 0
-                          Density (g/cm�)  =   0.99704
+      Specific Conductance (µS/cm,  25°C)  = 0
+                          Density (g/cm³)  =   0.99704
                                Volume (L)  =   1.00297
+                        Viscosity (mPa s)  =   0.89002
                         Activity of water  =   1.000
                  Ionic strength (mol/kgw)  =   1.007e-07
                        Mass of water (kg)  =   1.000e+00
                  Total alkalinity (eq/kg)  =   1.217e-09
-                    Total carbon (mol/kg)  =   0.000e+00
-                       Total CO2 (mol/kg)  =   0.000e+00
-                         Temperature (�C)  =  25.00
+                         Temperature (°C)  =  25.00
                   Electrical balance (eq)  =  -1.217e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.60
                                Iterations  =   0
@@ -90,7 +89,7 @@ Initial solution 1.
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm�/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
    OH-             1.013e-07   1.012e-07    -6.995    -6.995    -0.000     -4.14
    H+              1.001e-07   1.000e-07    -7.000    -7.000    -0.000      0.00
@@ -161,16 +160,15 @@ H2O(g)            -1.50   3.143e-02  1.000   0.000e+00   1.285e-03   1.285e-03
 
                                        pH  =   7.000      Charge balance
                                        pe  =  11.047      Adjusted to redox equilibrium
-      Specific Conductance (�S/cm,  25�C)  = 0
-                          Density (g/cm�)  =   0.99700
+      Specific Conductance (µS/cm,  25°C)  = 0
+                          Density (g/cm³)  =   0.99700
                                Volume (L)  =   1.00299
+                        Viscosity (mPa s)  =   0.89004
                         Activity of water  =   1.000
                  Ionic strength (mol/kgw)  =   1.006e-07
                        Mass of water (kg)  =   1.000e+00
                  Total alkalinity (eq/kg)  =   1.217e-09
-                    Total carbon (mol/kg)  =   0.000e+00
-                       Total CO2 (mol/kg)  =   0.000e+00
-                         Temperature (�C)  =  25.00
+                         Temperature (°C)  =  25.00
                            Pressure (atm)  =  0.03
                   Electrical balance (eq)  =  -1.217e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.60
@@ -181,7 +179,7 @@ H2O(g)            -1.50   3.143e-02  1.000   0.000e+00   1.285e-03   1.285e-03
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm�/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
    OH-             1.013e-07   1.012e-07    -6.995    -6.995    -0.000     -4.14
    H+              1.000e-07   1.000e-07    -7.000    -7.000    -0.000      0.00
@@ -245,52 +243,53 @@ H2O(g)            -1.45   3.586e-02  0.878   1.285e-03   1.587e-03   3.014e-04
 ----------------------------Description of solution----------------------------
 
                                        pH  =   3.368      Charge balance
-                                       pe  =  14.672      Adjusted to redox equilibrium
-      Specific Conductance (�S/cm,  25�C)  = 171
-                          Density (g/cm�)  =   1.00156
+                                       pe  =  14.674      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm,  25°C)  = 171
+                          Density (g/cm³)  =   1.00156
                                Volume (L)  =   1.01670
+                        Viscosity (mPa s)  =   0.89000
                         Activity of water  =   0.993
                  Ionic strength (mol/kgw)  =   4.384e-04
                        Mass of water (kg)  =   1.000e+00
                  Total alkalinity (eq/kg)  =   1.216e-09
                        Total CO2 (mol/kg)  =   4.161e-01
-                         Temperature (�C)  =  25.00
+                         Temperature (°C)  =  25.00
                            Pressure (atm)  = 13.23
                   Electrical balance (eq)  =  -1.216e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
                                Iterations  =  36
                                   Total H  = 1.110093e+02
-                                  Total O  = 5.633686e+01
+                                  Total O  = 5.633688e+01
 
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm�/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
    H+              4.384e-04   4.284e-04    -3.358    -3.368    -0.010      0.00
    OH-             2.430e-11   2.372e-11   -10.614   -10.625    -0.010     -4.07
    H2O             5.551e+01   9.930e-01     1.744    -0.003     0.000     18.06
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -120.320  -120.320     0.000     35.47
+   CH4             0.000e+00   0.000e+00  -120.338  -120.338     0.000     35.47
 C(4)          4.161e-01
    CO2             4.095e-01   4.096e-01    -0.388    -0.388     0.000     34.43
    (CO2)2          3.079e-03   3.079e-03    -2.512    -2.512     0.000     68.85
-   HCO3-           4.384e-04   4.282e-04    -3.358    -3.368    -0.010     24.68
-   CO3-2           5.231e-11   4.758e-11   -10.281   -10.323    -0.041     -5.20
-H(0)          1.160e-39
-   H2              5.802e-40   5.803e-40   -39.236   -39.236     0.000     28.60
-O(0)          2.379e-14
-   O2              1.190e-14   1.190e-14   -13.925   -13.925     0.000     30.38
+   HCO3-           4.384e-04   4.282e-04    -3.358    -3.368    -0.010     24.55
+   CO3-2           5.227e-11   4.755e-11   -10.282   -10.323    -0.041     -4.00
+H(0)          1.149e-39
+   H2              5.743e-40   5.743e-40   -39.241   -39.241     0.000     28.60
+O(0)          2.429e-14
+   O2              1.214e-14   1.214e-14   -13.916   -13.916     0.000     30.38
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,  13 atm)
 
-  CH4(g)         -117.51   -120.32   -2.81  CH4
+  CH4(g)         -117.53   -120.34   -2.81  CH4
   CO2(g)            1.09     -0.39   -1.48  CO2	 Pressure  13.2 atm, phi 0.928
   H2(g)           -36.13    -39.24   -3.11  H2
   H2O(g)           -1.50     -0.00    1.50  H2O	 Pressure   0.0 atm, phi 0.878
-  O2(g)           -11.03    -13.92   -2.90  O2
+  O2(g)           -11.02    -13.92   -2.90  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -326,64 +325,65 @@ Total pressure: 25.84      atmospheres          (Peng-Robinson calculation)
                                             ----------------------------------
 Component         log P           P    phi     Initial       Final       Delta
 
-CO2(g)             1.41   2.580e+01  0.862   5.839e-01   1.250e+00   6.656e-01
+CO2(g)             1.41   2.580e+01  0.862   5.839e-01   1.249e+00   6.656e-01
 H2O(g)            -1.38   4.125e-02  0.766   1.587e-03   1.998e-03   4.108e-04
 
 -----------------------------Solution composition------------------------------
 
 	Elements           Molality       Moles
 
-	C                 7.505e-01   7.505e-01
+	C                 7.506e-01   7.505e-01
 
 ----------------------------Description of solution----------------------------
 
                                        pH  =   3.241      Charge balance
-                                       pe  =  14.782      Adjusted to redox equilibrium
-      Specific Conductance (�S/cm,  25�C)  = 230
-                          Density (g/cm�)  =   1.00523
+                                       pe  =  14.739      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm,  25°C)  = 231
+                          Density (g/cm³)  =   1.00523
                                Volume (L)  =   1.02762
+                        Viscosity (mPa s)  =   0.88987
                         Activity of water  =   0.987
-                 Ionic strength (mol/kgw)  =   5.901e-04
+                 Ionic strength (mol/kgw)  =   5.902e-04
                        Mass of water (kg)  =   1.000e+00
                  Total alkalinity (eq/kg)  =   1.216e-09
-                       Total CO2 (mol/kg)  =   7.505e-01
-                         Temperature (�C)  =  25.00
+                       Total CO2 (mol/kg)  =   7.506e-01
+                         Temperature (°C)  =  25.00
                            Pressure (atm)  = 25.84
                   Electrical balance (eq)  =  -1.216e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
                                Iterations  =  30
                                   Total H  = 1.110084e+02
-                                  Total O  = 5.700522e+01
+                                  Total O  = 5.700527e+01
 
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm�/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
-   H+              5.901e-04   5.746e-04    -3.229    -3.241    -0.012      0.00
-   OH-             1.829e-11   1.779e-11   -10.738   -10.750    -0.012     -4.02
+   H+              5.902e-04   5.747e-04    -3.229    -3.241    -0.012      0.00
+   OH-             1.828e-11   1.779e-11   -10.738   -10.750    -0.012     -4.02
    H2O             5.551e+01   9.874e-01     1.744    -0.006     0.000     18.05
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -119.930  -119.930     0.000     35.49
-C(4)          7.505e-01
-   CO2             7.304e-01   7.305e-01    -0.136    -0.136     0.000     34.42
+   CH4             0.000e+00   0.000e+00  -119.592  -119.592     0.000     35.49
+C(4)          7.506e-01
+   CO2             7.304e-01   7.304e-01    -0.136    -0.136     0.000     34.42
    (CO2)2          9.792e-03   9.794e-03    -2.009    -2.009     0.000     68.84
-   HCO3-           5.901e-04   5.742e-04    -3.229    -3.241    -0.012     24.70
-   CO3-2           5.388e-11   4.830e-11   -10.269   -10.316    -0.047     -5.07
-H(0)          1.241e-39
-   H2              6.204e-40   6.205e-40   -39.207   -39.207     0.000     28.59
-O(0)          2.004e-14
-   O2              1.002e-14   1.002e-14   -13.999   -13.999     0.000     30.36
+   HCO3-           5.902e-04   5.742e-04    -3.229    -3.241    -0.012     24.57
+   CO3-2           5.381e-11   4.824e-11   -10.269   -10.317    -0.047     -3.87
+H(0)          1.508e-39
+   H2              7.538e-40   7.539e-40   -39.123   -39.123     0.000     28.59
+O(0)          1.357e-14
+   O2              6.786e-15   6.787e-15   -14.168   -14.168     0.000     30.36
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,  26 atm)
 
-  CH4(g)         -117.11   -119.93   -2.82  CH4
+  CH4(g)         -116.77   -119.59   -2.82  CH4
   CO2(g)            1.35     -0.14   -1.48  CO2	 Pressure  25.8 atm, phi 0.862
-  H2(g)           -36.09    -39.21   -3.11  H2
+  H2(g)           -36.01    -39.12   -3.11  H2
   H2O(g)           -1.50     -0.01    1.49  H2O	 Pressure   0.0 atm, phi 0.766
-  O2(g)           -11.09    -14.00   -2.91  O2
+  O2(g)           -11.26    -14.17   -2.91  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -419,8 +419,8 @@ Total pressure: 37.31      atmospheres          (Peng-Robinson calculation)
                                             ----------------------------------
 Component         log P           P    phi     Initial       Final       Delta
 
-CO2(g)             1.57   3.727e+01  0.803   1.250e+00   1.998e+00   7.486e-01
-H2O(g)            -1.32   4.764e-02  0.666   1.998e-03   2.555e-03   5.570e-04
+CO2(g)             1.57   3.726e+01  0.803   1.249e+00   1.998e+00   7.486e-01
+H2O(g)            -1.32   4.764e-02  0.666   1.998e-03   2.555e-03   5.569e-04
 
 -----------------------------Solution composition------------------------------
 
@@ -431,52 +431,53 @@ H2O(g)            -1.32   4.764e-02  0.666   1.998e-03   2.555e-03   5.570e-04
 ----------------------------Description of solution----------------------------
 
                                        pH  =   3.178      Charge balance
-                                       pe  =  14.823      Adjusted to redox equilibrium
-      Specific Conductance (�S/cm,  25�C)  = 267
-                          Density (g/cm�)  =   1.00802
+                                       pe  =   2.399      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm,  25°C)  = 267
+                          Density (g/cm³)  =   1.00802
                                Volume (L)  =   1.03574
+                        Viscosity (mPa s)  =   0.88974
                         Activity of water  =   0.983
                  Ionic strength (mol/kgw)  =   6.833e-04
                        Mass of water (kg)  =   9.999e-01
-                 Total alkalinity (eq/kg)  =   1.215e-09
+                 Total alkalinity (eq/kg)  =   1.216e-09
                        Total CO2 (mol/kg)  =   1.002e+00
-                         Temperature (�C)  =  25.00
+                         Temperature (°C)  =  25.00
                            Pressure (atm)  = 37.31
-                  Electrical balance (eq)  =  -1.215e-09
+                  Electrical balance (eq)  =  -1.216e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  28
+                               Iterations  =  37
                                   Total H  = 1.110073e+02
-                                  Total O  = 5.750738e+01
+                                  Total O  = 5.750746e+01
 
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm�/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
-   H+              6.833e-04   6.641e-04    -3.165    -3.178    -0.012      0.00
+   H+              6.833e-04   6.642e-04    -3.165    -3.178    -0.012      0.00
    OH-             1.595e-11   1.548e-11   -10.797   -10.810    -0.013     -3.98
    H2O             5.551e+01   9.832e-01     1.744    -0.007     0.000     18.04
-C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -119.641  -119.641     0.000     35.51
+C(-4)         5.646e-21
+   CH4             5.646e-21   5.647e-21   -20.248   -20.248     0.000     35.51
 C(4)          1.002e+00
-   CO2             9.669e-01   9.671e-01    -0.015    -0.015     0.000     34.42
+   CO2             9.669e-01   9.670e-01    -0.015    -0.015     0.000     34.42
    (CO2)2          1.716e-02   1.717e-02    -1.765    -1.765     0.000     68.83
-   HCO3-           6.833e-04   6.636e-04    -3.165    -3.178    -0.013     24.71
-   CO3-2           5.505e-11   4.897e-11   -10.259   -10.310    -0.051     -4.96
-H(0)          1.351e-39
-   H2              6.754e-40   6.755e-40   -39.170   -39.170     0.000     28.59
-O(0)          1.636e-14
-   O2              8.182e-15   8.183e-15   -14.087   -14.087     0.000     30.35
+   HCO3-           6.833e-04   6.636e-04    -3.165    -3.178    -0.013     24.59
+   CO3-2           5.495e-11   4.887e-11   -10.260   -10.311    -0.051     -3.76
+H(0)          9.525e-15
+   H2              4.763e-15   4.763e-15   -14.322   -14.322     0.000     28.59
+O(0)          0.000e+00
+   O2              0.000e+00   0.000e+00   -63.784   -63.784     0.000     30.35
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,  37 atm)
 
-  CH4(g)         -116.82   -119.64   -2.82  CH4
+  CH4(g)          -17.42    -20.25   -2.82  CH4
   CO2(g)            1.48     -0.01   -1.49  CO2	 Pressure  37.3 atm, phi 0.803
-  H2(g)           -36.05    -39.17   -3.12  H2
+  H2(g)           -11.20    -14.32   -3.12  H2
   H2O(g)           -1.50     -0.01    1.49  H2O	 Pressure   0.0 atm, phi 0.666
-  O2(g)           -11.18    -14.09   -2.91  O2
+  O2(g)           -60.87    -63.78   -2.91  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -506,14 +507,14 @@ Reaction 1.
 Total pressure: 47.10      atmospheres          (Peng-Robinson calculation)
     Gas volume:   1.00e+00 liters
   Molar volume:   3.54e-01 liters/mole
-   P * Vm / RT:  0.68100  (Compressibility Factor Z) 
+   P * Vm / RT:  0.68101  (Compressibility Factor Z) 
 
                                                         Moles in gas
                                             ----------------------------------
 Component         log P           P    phi     Initial       Final       Delta
 
 CO2(g)             1.67   4.704e+01  0.753   1.998e+00   2.823e+00   8.252e-01
-H2O(g)            -1.26   5.499e-02  0.580   2.555e-03   3.300e-03   7.456e-04
+H2O(g)            -1.26   5.498e-02  0.580   2.555e-03   3.300e-03   7.455e-04
 
 -----------------------------Solution composition------------------------------
 
@@ -524,52 +525,53 @@ H2O(g)            -1.26   5.499e-02  0.580   2.555e-03   3.300e-03   7.456e-04
 ----------------------------Description of solution----------------------------
 
                                        pH  =   3.142      Charge balance
-                                       pe  =  14.932      Adjusted to redox equilibrium
-      Specific Conductance (�S/cm,  25�C)  = 290
-                          Density (g/cm�)  =   1.01002
-                               Volume (L)  =   1.04129
+                                       pe  =   2.323      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm,  25°C)  = 290
+                          Density (g/cm³)  =   1.01002
+                               Volume (L)  =   1.04130
+                        Viscosity (mPa s)  =   0.88964
                         Activity of water  =   0.980
-                 Ionic strength (mol/kgw)  =   7.422e-04
+                 Ionic strength (mol/kgw)  =   7.423e-04
                        Mass of water (kg)  =   9.999e-01
                  Total alkalinity (eq/kg)  =   1.216e-09
                        Total CO2 (mol/kg)  =   1.177e+00
-                         Temperature (�C)  =  25.00
+                         Temperature (°C)  =  25.00
                            Pressure (atm)  = 47.10
                   Electrical balance (eq)  =  -1.216e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
                                Iterations  =  22
                                   Total H  = 1.110058e+02
-                                  Total O  = 5.785615e+01
+                                  Total O  = 5.785627e+01
 
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm�/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
-   H+              7.422e-04   7.206e-04    -3.129    -3.142    -0.013      0.00
+   H+              7.423e-04   7.207e-04    -3.129    -3.142    -0.013      0.00
    OH-             1.480e-11   1.435e-11   -10.830   -10.843    -0.013     -3.94
    H2O             5.551e+01   9.804e-01     1.744    -0.009     0.000     18.03
-C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -120.164  -120.163     0.000     35.52
+C(-4)         5.128e-20
+   CH4             5.128e-20   5.129e-20   -19.290   -19.290     0.000     35.52
 C(4)          1.177e+00
    CO2             1.129e+00   1.129e+00     0.053     0.053     0.000     34.41
    (CO2)2          2.341e-02   2.341e-02    -1.631    -1.631     0.000     68.82
-   HCO3-           7.422e-04   7.200e-04    -3.129    -3.143    -0.013     24.72
-   CO3-2           5.596e-11   4.954e-11   -10.252   -10.305    -0.053     -4.87
-H(0)          9.533e-40
-   H2              4.767e-40   4.767e-40   -39.322   -39.322     0.000     28.58
-O(0)          3.200e-14
-   O2              1.600e-14   1.600e-14   -13.796   -13.796     0.000     30.33
+   HCO3-           7.423e-04   7.201e-04    -3.129    -3.143    -0.013     24.61
+   CO3-2           5.582e-11   4.942e-11   -10.253   -10.306    -0.053     -3.66
+H(0)          1.576e-14
+   H2              7.881e-15   7.882e-15   -14.103   -14.103     0.000     28.58
+O(0)          0.000e+00
+   O2              0.000e+00   0.000e+00   -64.233   -64.233     0.000     30.33
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,  47 atm)
 
-  CH4(g)         -117.33   -120.16   -2.83  CH4
+  CH4(g)          -16.46    -19.29   -2.83  CH4
   CO2(g)            1.55      0.05   -1.50  CO2	 Pressure  47.0 atm, phi 0.753
-  H2(g)           -36.20    -39.32   -3.12  H2
+  H2(g)           -10.98    -14.10   -3.12  H2
   H2O(g)           -1.50     -0.01    1.49  H2O	 Pressure   0.1 atm, phi 0.580
-  O2(g)           -10.88    -13.80   -2.92  O2
+  O2(g)           -61.32    -64.23   -2.92  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -599,14 +601,14 @@ Reaction 1.
 Total pressure: 54.79      atmospheres          (Peng-Robinson calculation)
     Gas volume:   1.00e+00 liters
   Molar volume:   2.69e-01 liters/mole
-   P * Vm / RT:  0.60259  (Compressibility Factor Z) 
+   P * Vm / RT:  0.60260  (Compressibility Factor Z) 
 
                                                         Moles in gas
                                             ----------------------------------
 Component         log P           P    phi     Initial       Final       Delta
 
 CO2(g)             1.74   5.473e+01  0.713   2.823e+00   3.712e+00   8.887e-01
-H2O(g)            -1.20   6.307e-02  0.507   3.300e-03   4.278e-03   9.776e-04
+H2O(g)            -1.20   6.307e-02  0.507   3.300e-03   4.278e-03   9.775e-04
 
 -----------------------------Solution composition------------------------------
 
@@ -617,52 +619,53 @@ H2O(g)            -1.20   6.307e-02  0.507   3.300e-03   4.278e-03   9.776e-04
 ----------------------------Description of solution----------------------------
 
                                        pH  =   3.122      Charge balance
-                                       pe  =  14.957      Adjusted to redox equilibrium
-      Specific Conductance (�S/cm,  25�C)  = 304
-                          Density (g/cm�)  =   1.01134
-                               Volume (L)  =   1.04475
+                                       pe  =   2.189      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm,  25°C)  = 304
+                          Density (g/cm³)  =   1.01134
+                               Volume (L)  =   1.04476
+                        Viscosity (mPa s)  =   0.88955
                         Activity of water  =   0.979
-                 Ionic strength (mol/kgw)  =   7.783e-04
+                 Ionic strength (mol/kgw)  =   7.784e-04
                        Mass of water (kg)  =   9.999e-01
                  Total alkalinity (eq/kg)  =   1.216e-09
                        Total CO2 (mol/kg)  =   1.288e+00
-                         Temperature (�C)  =  25.00
+                         Temperature (°C)  =  25.00
                            Pressure (atm)  = 54.79
                   Electrical balance (eq)  =  -1.216e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
                                Iterations  =  26
                                   Total H  = 1.110039e+02
-                                  Total O  = 5.807770e+01
+                                  Total O  = 5.807783e+01
 
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm�/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
-   H+              7.783e-04   7.552e-04    -3.109    -3.122    -0.013      0.00
-   OH-             1.421e-11   1.376e-11   -10.848   -10.861    -0.014     -3.91
+   H+              7.784e-04   7.553e-04    -3.109    -3.122    -0.013      0.00
+   OH-             1.420e-11   1.376e-11   -10.848   -10.861    -0.014     -3.91
    H2O             5.551e+01   9.786e-01     1.744    -0.009     0.000     18.03
-C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -120.170  -120.170     0.000     35.53
+C(-4)         9.496e-19
+   CH4             9.496e-19   9.498e-19   -18.022   -18.022     0.000     35.53
 C(4)          1.288e+00
    CO2             1.232e+00   1.232e+00     0.090     0.091     0.000     34.41
    (CO2)2          2.784e-02   2.785e-02    -1.555    -1.555     0.000     68.82
-   HCO3-           7.783e-04   7.545e-04    -3.109    -3.122    -0.014     24.73
-   CO3-2           5.663e-11   4.999e-11   -10.247   -10.301    -0.054     -4.79
-H(0)          9.229e-40
-   H2              4.615e-40   4.615e-40   -39.336   -39.336     0.000     28.58
-O(0)          3.347e-14
-   O2              1.673e-14   1.674e-14   -13.776   -13.776     0.000     30.32
+   HCO3-           7.784e-04   7.546e-04    -3.109    -3.122    -0.014     24.62
+   CO3-2           5.646e-11   4.985e-11   -10.248   -10.302    -0.054     -3.59
+H(0)          3.177e-14
+   H2              1.589e-14   1.589e-14   -13.799   -13.799     0.000     28.58
+O(0)          0.000e+00
+   O2              0.000e+00   0.000e+00   -64.850   -64.850     0.000     30.32
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,  55 atm)
 
-  CH4(g)         -117.33   -120.17   -2.84  CH4
+  CH4(g)          -15.19    -18.02   -2.84  CH4
   CO2(g)            1.59      0.09   -1.50  CO2	 Pressure  54.7 atm, phi 0.713
-  H2(g)           -36.21    -39.34   -3.13  H2
+  H2(g)           -10.67    -13.80   -3.13  H2
   H2O(g)           -1.50     -0.01    1.49  H2O	 Pressure   0.1 atm, phi 0.507
-  O2(g)           -10.86    -13.78   -2.92  O2
+  O2(g)           -61.93    -64.85   -2.92  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -710,52 +713,53 @@ H2O(g)            -1.15   7.157e-02  0.448   4.278e-03   5.528e-03   1.251e-03
 ----------------------------Description of solution----------------------------
 
                                        pH  =   3.111      Charge balance
-                                       pe  =  14.963      Adjusted to redox equilibrium
-      Specific Conductance (�S/cm,  25�C)  = 312
-                          Density (g/cm�)  =   1.01214
+                                       pe  =   2.270      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm,  25°C)  = 313
+                          Density (g/cm³)  =   1.01215
                                Volume (L)  =   1.04668
+                        Viscosity (mPa s)  =   0.88949
                         Activity of water  =   0.978
-                 Ionic strength (mol/kgw)  =   7.989e-04
+                 Ionic strength (mol/kgw)  =   7.990e-04
                        Mass of water (kg)  =   9.999e-01
                  Total alkalinity (eq/kg)  =   1.216e-09
                        Total CO2 (mol/kg)  =   1.352e+00
-                         Temperature (�C)  =  25.00
+                         Temperature (°C)  =  25.00
                            Pressure (atm)  = 60.25
                   Electrical balance (eq)  =  -1.216e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
                                Iterations  =  33
                                   Total H  = 1.110014e+02
-                                  Total O  = 5.820410e+01
+                                  Total O  = 5.820425e+01
 
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm�/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
-   H+              7.989e-04   7.749e-04    -3.098    -3.111    -0.013      0.00
+   H+              7.990e-04   7.750e-04    -3.097    -3.111    -0.013      0.00
    OH-             1.390e-11   1.346e-11   -10.857   -10.871    -0.014     -3.89
    H2O             5.551e+01   9.775e-01     1.744    -0.010     0.000     18.02
-C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -120.109  -120.109     0.000     35.54
+C(-4)         2.711e-19
+   CH4             2.711e-19   2.712e-19   -18.567   -18.567     0.000     35.54
 C(4)          1.352e+00
    CO2             1.290e+00   1.290e+00     0.111     0.111     0.000     34.40
    (CO2)2          3.055e-02   3.055e-02    -1.515    -1.515     0.000     68.81
-   HCO3-           7.989e-04   7.741e-04    -3.098    -3.111    -0.014     24.74
-   CO3-2           5.708e-11   5.032e-11   -10.244   -10.298    -0.055     -4.74
-H(0)          9.402e-40
-   H2              4.701e-40   4.702e-40   -39.328   -39.328     0.000     28.58
-O(0)          3.181e-14
-   O2              1.591e-14   1.591e-14   -13.798   -13.798     0.000     30.31
+   HCO3-           7.990e-04   7.742e-04    -3.097    -3.111    -0.014     24.62
+   CO3-2           5.690e-11   5.016e-11   -10.245   -10.300    -0.055     -3.54
+H(0)          2.285e-14
+   H2              1.142e-14   1.143e-14   -13.942   -13.942     0.000     28.58
+O(0)          0.000e+00
+   O2              0.000e+00   0.000e+00   -64.570   -64.570     0.000     30.31
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,  60 atm)
 
-  CH4(g)         -117.27   -120.11   -2.84  CH4
+  CH4(g)          -15.73    -18.57   -2.84  CH4
   CO2(g)            1.62      0.11   -1.50  CO2	 Pressure  60.2 atm, phi 0.685
-  H2(g)           -36.20    -39.33   -3.13  H2
+  H2(g)           -10.81    -13.94   -3.13  H2
   H2O(g)           -1.49     -0.01    1.48  H2O	 Pressure   0.1 atm, phi 0.448
-  O2(g)           -10.87    -13.80   -2.92  O2
+  O2(g)           -61.65    -64.57   -2.92  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -785,70 +789,71 @@ Reaction 1.
 Total pressure: 63.57      atmospheres          (Peng-Robinson calculation)
     Gas volume:   1.00e+00 liters
   Molar volume:   1.78e-01 liters/mole
-   P * Vm / RT:  0.46201  (Compressibility Factor Z) 
+   P * Vm / RT:  0.46202  (Compressibility Factor Z) 
 
                                                         Moles in gas
                                             ----------------------------------
 Component         log P           P    phi     Initial       Final       Delta
 
 CO2(g)             1.80   6.349e+01  0.667   4.648e+00   5.617e+00   9.684e-01
-H2O(g)            -1.10   8.014e-02  0.401   5.528e-03   7.090e-03   1.561e-03
+H2O(g)            -1.10   8.014e-02  0.401   5.528e-03   7.089e-03   1.561e-03
 
 -----------------------------Solution composition------------------------------
 
 	Elements           Molality       Moles
 
-	C                 1.383e+00   1.383e+00
+	C                 1.384e+00   1.383e+00
 
 ----------------------------Description of solution----------------------------
 
                                        pH  =   3.105      Charge balance
-                                       pe  =  14.952      Adjusted to redox equilibrium
-      Specific Conductance (�S/cm,  25�C)  = 316
-                          Density (g/cm�)  =   1.01257
+                                       pe  =   2.328      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm,  25°C)  = 317
+                          Density (g/cm³)  =   1.01257
                                Volume (L)  =   1.04759
+                        Viscosity (mPa s)  =   0.88945
                         Activity of water  =   0.977
-                 Ionic strength (mol/kgw)  =   8.092e-04
+                 Ionic strength (mol/kgw)  =   8.094e-04
                        Mass of water (kg)  =   9.999e-01
                  Total alkalinity (eq/kg)  =   1.216e-09
-                       Total CO2 (mol/kg)  =   1.383e+00
-                         Temperature (�C)  =  25.00
+                       Total CO2 (mol/kg)  =   1.384e+00
+                         Temperature (°C)  =  25.00
                            Pressure (atm)  = 63.57
                   Electrical balance (eq)  =  -1.216e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
                                Iterations  =  32
                                   Total H  = 1.109983e+02
-                                  Total O  = 5.826571e+01
+                                  Total O  = 5.826587e+01
 
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm�/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
-   H+              8.092e-04   7.848e-04    -3.092    -3.105    -0.013      0.00
+   H+              8.094e-04   7.849e-04    -3.092    -3.105    -0.013      0.00
    OH-             1.376e-11   1.333e-11   -10.861   -10.875    -0.014     -3.88
    H2O             5.551e+01   9.770e-01     1.744    -0.010     0.000     18.02
-C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -119.968  -119.968     0.000     35.54
-C(4)          1.383e+00
+C(-4)         1.054e-19
+   CH4             1.054e-19   1.055e-19   -18.977   -18.977     0.000     35.54
+C(4)          1.384e+00
    CO2             1.319e+00   1.319e+00     0.120     0.120     0.000     34.40
    (CO2)2          3.193e-02   3.194e-02    -1.496    -1.496     0.000     68.81
-   HCO3-           8.092e-04   7.840e-04    -3.092    -3.106    -0.014     24.74
-   CO3-2           5.735e-11   5.052e-11   -10.241   -10.297    -0.055     -4.71
-H(0)          1.011e-39
-   H2              5.055e-40   5.056e-40   -39.296   -39.296     0.000     28.58
-O(0)          2.729e-14
-   O2              1.364e-14   1.365e-14   -13.865   -13.865     0.000     30.31
+   HCO3-           8.094e-04   7.841e-04    -3.092    -3.106    -0.014     24.63
+   CO3-2           5.715e-11   5.035e-11   -10.243   -10.298    -0.055     -3.51
+H(0)          1.789e-14
+   H2              8.945e-15   8.947e-15   -14.048   -14.048     0.000     28.58
+O(0)          0.000e+00
+   O2              0.000e+00   0.000e+00   -64.361   -64.361     0.000     30.31
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,  64 atm)
 
-  CH4(g)         -117.13   -119.97   -2.84  CH4
+  CH4(g)          -16.14    -18.98   -2.84  CH4
   CO2(g)            1.63      0.12   -1.51  CO2	 Pressure  63.5 atm, phi 0.667
-  H2(g)           -36.16    -39.30   -3.13  H2
+  H2(g)           -10.92    -14.05   -3.13  H2
   H2O(g)           -1.49     -0.01    1.48  H2O	 Pressure   0.1 atm, phi 0.401
-  O2(g)           -10.94    -13.87   -2.93  O2
+  O2(g)           -61.43    -64.36   -2.93  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -878,14 +883,14 @@ Reaction 1.
 Total pressure: 65.04      atmospheres          (Peng-Robinson calculation)
     Gas volume:   1.00e+00 liters
   Molar volume:   1.51e-01 liters/mole
-   P * Vm / RT:  0.40193  (Compressibility Factor Z) 
+   P * Vm / RT:  0.40194  (Compressibility Factor Z) 
 
                                                         Moles in gas
                                             ----------------------------------
 Component         log P           P    phi     Initial       Final       Delta
 
 CO2(g)             1.81   6.495e+01  0.658   5.617e+00   6.605e+00   9.885e-01
-H2O(g)            -1.05   8.845e-02  0.364   7.090e-03   8.995e-03   1.905e-03
+H2O(g)            -1.05   8.845e-02  0.364   7.089e-03   8.995e-03   1.905e-03
 
 -----------------------------Solution composition------------------------------
 
@@ -896,52 +901,53 @@ H2O(g)            -1.05   8.845e-02  0.364   7.090e-03   8.995e-03   1.905e-03
 ----------------------------Description of solution----------------------------
 
                                        pH  =   3.103      Charge balance
-                                       pe  =  14.979      Adjusted to redox equilibrium
-      Specific Conductance (�S/cm,  25�C)  = 318
-                          Density (g/cm�)  =   1.01273
+                                       pe  =   2.504      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm,  25°C)  = 318
+                          Density (g/cm³)  =   1.01273
                                Volume (L)  =   1.04788
+                        Viscosity (mPa s)  =   0.88943
                         Activity of water  =   0.977
-                 Ionic strength (mol/kgw)  =   8.131e-04
+                 Ionic strength (mol/kgw)  =   8.132e-04
                        Mass of water (kg)  =   9.998e-01
-                 Total alkalinity (eq/kg)  =   1.216e-09
+                 Total alkalinity (eq/kg)  =   1.217e-09
                        Total CO2 (mol/kg)  =   1.395e+00
-                         Temperature (�C)  =  25.00
+                         Temperature (°C)  =  25.00
                            Pressure (atm)  = 65.04
                   Electrical balance (eq)  =  -1.216e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
                                Iterations  =  40
                                   Total H  = 1.109944e+02
-                                  Total O  = 5.828682e+01
+                                  Total O  = 5.828699e+01
 
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm�/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
-   H+              8.131e-04   7.885e-04    -3.090    -3.103    -0.013      0.00
-   OH-             1.372e-11   1.328e-11   -10.863   -10.877    -0.014     -3.87
+   H+              8.132e-04   7.886e-04    -3.090    -3.103    -0.013      0.00
+   OH-             1.371e-11   1.328e-11   -10.863   -10.877    -0.014     -3.87
    H2O             5.551e+01   9.768e-01     1.744    -0.010     0.000     18.02
-C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -120.169  -120.169     0.000     35.54
+C(-4)         4.274e-21
+   CH4             4.274e-21   4.275e-21   -20.369   -20.369     0.000     35.54
 C(4)          1.395e+00
    CO2             1.329e+00   1.330e+00     0.124     0.124     0.000     34.40
    (CO2)2          3.244e-02   3.245e-02    -1.489    -1.489     0.000     68.81
-   HCO3-           8.131e-04   7.877e-04    -3.090    -3.104    -0.014     24.74
-   CO3-2           5.746e-11   5.060e-11   -10.241   -10.296    -0.055     -4.70
-H(0)          8.981e-40
-   H2              4.490e-40   4.491e-40   -39.348   -39.348     0.000     28.58
-O(0)          3.447e-14
-   O2              1.723e-14   1.724e-14   -13.764   -13.764     0.000     30.31
+   HCO3-           8.132e-04   7.878e-04    -3.090    -3.104    -0.014     24.63
+   CO3-2           5.727e-11   5.043e-11   -10.242   -10.297    -0.055     -3.49
+H(0)          8.001e-15
+   H2              4.001e-15   4.001e-15   -14.398   -14.398     0.000     28.58
+O(0)          0.000e+00
+   O2              0.000e+00   0.000e+00   -63.663   -63.663     0.000     30.31
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,  65 atm)
 
-  CH4(g)         -117.33   -120.17   -2.84  CH4
+  CH4(g)          -17.53    -20.37   -2.84  CH4
   CO2(g)            1.63      0.12   -1.51  CO2	 Pressure  65.0 atm, phi 0.658
-  H2(g)           -36.21    -39.35   -3.13  H2
+  H2(g)           -11.26    -14.40   -3.13  H2
   H2O(g)           -1.49     -0.01    1.48  H2O	 Pressure   0.1 atm, phi 0.364
-  O2(g)           -10.84    -13.76   -2.93  O2
+  O2(g)           -60.74    -63.66   -2.93  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -989,52 +995,53 @@ H2O(g)            -1.02   9.646e-02  0.334   8.995e-03   1.127e-02   2.272e-03
 ----------------------------Description of solution----------------------------
 
                                        pH  =   3.103      Charge balance
-                                       pe  =  15.000      Adjusted to redox equilibrium
-      Specific Conductance (�S/cm,  25�C)  = 318
-                          Density (g/cm�)  =   1.01275
+                                       pe  =   2.558      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm,  25°C)  = 318
+                          Density (g/cm³)  =   1.01275
                                Volume (L)  =   1.04787
+                        Viscosity (mPa s)  =   0.88943
                         Activity of water  =   0.977
-                 Ionic strength (mol/kgw)  =   8.135e-04
+                 Ionic strength (mol/kgw)  =   8.136e-04
                        Mass of water (kg)  =   9.998e-01
-                 Total alkalinity (eq/kg)  =   1.216e-09
+                 Total alkalinity (eq/kg)  =   1.217e-09
                        Total CO2 (mol/kg)  =   1.396e+00
-                         Temperature (�C)  =  25.00
+                         Temperature (°C)  =  25.00
                            Pressure (atm)  = 65.20
                   Electrical balance (eq)  =  -1.216e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  44
+                               Iterations  =  39
                                   Total H  = 1.109899e+02
-                                  Total O  = 5.828652e+01
+                                  Total O  = 5.828669e+01
 
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm�/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
-   H+              8.135e-04   7.888e-04    -3.090    -3.103    -0.013      0.00
+   H+              8.136e-04   7.889e-04    -3.090    -3.103    -0.013      0.00
    OH-             1.371e-11   1.327e-11   -10.863   -10.877    -0.014     -3.87
    H2O             5.551e+01   9.768e-01     1.744    -0.010     0.000     18.02
-C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -120.330  -120.330     0.000     35.54
+C(-4)         1.609e-21
+   CH4             1.609e-21   1.610e-21   -20.793   -20.793     0.000     35.54
 C(4)          1.396e+00
    CO2             1.330e+00   1.331e+00     0.124     0.124     0.000     34.40
    (CO2)2          3.249e-02   3.250e-02    -1.488    -1.488     0.000     68.81
-   HCO3-           8.135e-04   7.880e-04    -3.090    -3.103    -0.014     24.74
-   CO3-2           5.747e-11   5.061e-11   -10.241   -10.296    -0.055     -4.70
-H(0)          8.179e-40
-   H2              4.090e-40   4.090e-40   -39.388   -39.388     0.000     28.58
-O(0)          4.154e-14
-   O2              2.077e-14   2.077e-14   -13.683   -13.683     0.000     30.31
+   HCO3-           8.136e-04   7.881e-04    -3.090    -3.103    -0.014     24.63
+   CO3-2           5.728e-11   5.044e-11   -10.242   -10.297    -0.055     -3.49
+H(0)          6.266e-15
+   H2              3.133e-15   3.134e-15   -14.504   -14.504     0.000     28.58
+O(0)          0.000e+00
+   O2              0.000e+00   0.000e+00   -63.451   -63.451     0.000     30.31
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,  65 atm)
 
-  CH4(g)         -117.49   -120.33   -2.84  CH4
+  CH4(g)          -17.95    -20.79   -2.84  CH4
   CO2(g)            1.63      0.12   -1.51  CO2	 Pressure  65.1 atm, phi 0.657
-  H2(g)           -36.25    -39.39   -3.13  H2
+  H2(g)           -11.37    -14.50   -3.13  H2
   H2O(g)           -1.49     -0.01    1.48  H2O	 Pressure   0.1 atm, phi 0.334
-  O2(g)           -10.76    -13.68   -2.93  O2
+  O2(g)           -60.52    -63.45   -2.93  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -1071,7 +1078,7 @@ Total pressure: 65.19      atmospheres          (Peng-Robinson calculation)
 Component         log P           P    phi     Initial       Final       Delta
 
 CO2(g)             1.81   6.508e+01  0.657   7.604e+00   8.605e+00   1.001e+00
-H2O(g)            -0.98   1.051e-01  0.306   1.127e-02   1.390e-02   2.628e-03
+H2O(g)            -0.98   1.051e-01  0.306   1.127e-02   1.389e-02   2.628e-03
 
 -----------------------------Solution composition------------------------------
 
@@ -1082,52 +1089,53 @@ H2O(g)            -0.98   1.051e-01  0.306   1.127e-02   1.390e-02   2.628e-03
 ----------------------------Description of solution----------------------------
 
                                        pH  =   3.103      Charge balance
-                                       pe  =  15.010      Adjusted to redox equilibrium
-      Specific Conductance (�S/cm,  25�C)  = 318
-                          Density (g/cm�)  =   1.01274
+                                       pe  =  14.740      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm,  25°C)  = 318
+                          Density (g/cm³)  =   1.01275
                                Volume (L)  =   1.04780
+                        Viscosity (mPa s)  =   0.88943
                         Activity of water  =   0.977
-                 Ionic strength (mol/kgw)  =   8.133e-04
+                 Ionic strength (mol/kgw)  =   8.134e-04
                        Mass of water (kg)  =   9.997e-01
-                 Total alkalinity (eq/kg)  =   1.216e-09
+                 Total alkalinity (eq/kg)  =   1.217e-09
                        Total CO2 (mol/kg)  =   1.396e+00
-                         Temperature (�C)  =  25.00
+                         Temperature (°C)  =  25.00
                            Pressure (atm)  = 65.19
                   Electrical balance (eq)  =  -1.216e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  43
+                               Iterations  =  56
                                   Total H  = 1.109846e+02
-                                  Total O  = 5.828263e+01
+                                  Total O  = 5.828280e+01
 
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm�/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
-   H+              8.133e-04   7.887e-04    -3.090    -3.103    -0.013      0.00
+   H+              8.134e-04   7.888e-04    -3.090    -3.103    -0.013      0.00
    OH-             1.371e-11   1.328e-11   -10.863   -10.877    -0.014     -3.87
    H2O             5.551e+01   9.768e-01     1.744    -0.010     0.000     18.02
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -120.413  -120.413     0.000     35.54
+   CH4             0.000e+00   0.000e+00  -118.250  -118.250     0.000     35.54
 C(4)          1.396e+00
    CO2             1.330e+00   1.330e+00     0.124     0.124     0.000     34.40
    (CO2)2          3.246e-02   3.247e-02    -1.489    -1.489     0.000     68.81
-   HCO3-           8.133e-04   7.879e-04    -3.090    -3.104    -0.014     24.74
-   CO3-2           5.747e-11   5.061e-11   -10.241   -10.296    -0.055     -4.70
-H(0)          7.801e-40
-   H2              3.900e-40   3.901e-40   -39.409   -39.409     0.000     28.58
-O(0)          4.567e-14
-   O2              2.283e-14   2.284e-14   -13.641   -13.641     0.000     30.31
+   HCO3-           8.134e-04   7.880e-04    -3.090    -3.103    -0.014     24.63
+   CO3-2           5.728e-11   5.044e-11   -10.242   -10.297    -0.055     -3.49
+H(0)          2.709e-39
+   H2              1.355e-39   1.355e-39   -38.868   -38.868     0.000     28.58
+O(0)          3.786e-15
+   O2              1.893e-15   1.893e-15   -14.723   -14.723     0.000     30.31
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,  65 atm)
 
-  CH4(g)         -117.57   -120.41   -2.84  CH4
+  CH4(g)         -115.41   -118.25   -2.84  CH4
   CO2(g)            1.63      0.12   -1.51  CO2	 Pressure  65.1 atm, phi 0.657
-  H2(g)           -36.28    -39.41   -3.13  H2
+  H2(g)           -35.73    -38.87   -3.13  H2
   H2O(g)           -1.49     -0.01    1.48  H2O	 Pressure   0.1 atm, phi 0.306
-  O2(g)           -10.71    -13.64   -2.93  O2
+  O2(g)           -11.80    -14.72   -2.93  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -1164,7 +1172,7 @@ Total pressure: 65.17      atmospheres          (Peng-Robinson calculation)
 Component         log P           P    phi     Initial       Final       Delta
 
 CO2(g)             1.81   6.506e+01  0.657   8.605e+00   9.606e+00   1.001e+00
-H2O(g)            -0.94   1.145e-01  0.281   1.390e-02   1.691e-02   3.018e-03
+H2O(g)            -0.94   1.145e-01  0.281   1.389e-02   1.691e-02   3.018e-03
 
 -----------------------------Solution composition------------------------------
 
@@ -1175,52 +1183,53 @@ H2O(g)            -0.94   1.145e-01  0.281   1.390e-02   1.691e-02   3.018e-03
 ----------------------------Description of solution----------------------------
 
                                        pH  =   3.103      Charge balance
-                                       pe  =  15.030      Adjusted to redox equilibrium
-      Specific Conductance (�S/cm,  25�C)  = 317
-                          Density (g/cm�)  =   1.01273
-                               Volume (L)  =   1.04769
+                                       pe  =  14.912      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm,  25°C)  = 318
+                          Density (g/cm³)  =   1.01273
+                               Volume (L)  =   1.04770
+                        Viscosity (mPa s)  =   0.88943
                         Activity of water  =   0.977
-                 Ionic strength (mol/kgw)  =   8.129e-04
+                 Ionic strength (mol/kgw)  =   8.130e-04
                        Mass of water (kg)  =   9.997e-01
-                 Total alkalinity (eq/kg)  =   1.216e-09
+                 Total alkalinity (eq/kg)  =   1.217e-09
                        Total CO2 (mol/kg)  =   1.394e+00
-                         Temperature (�C)  =  25.00
+                         Temperature (°C)  =  25.00
                            Pressure (atm)  = 65.17
                   Electrical balance (eq)  =  -1.216e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
                                Iterations  =  46
                                   Total H  = 1.109786e+02
-                                  Total O  = 5.827670e+01
+                                  Total O  = 5.827687e+01
 
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm�/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
-   H+              8.129e-04   7.883e-04    -3.090    -3.103    -0.013      0.00
+   H+              8.130e-04   7.884e-04    -3.090    -3.103    -0.013      0.00
    OH-             1.372e-11   1.328e-11   -10.863   -10.877    -0.014     -3.87
    H2O             5.551e+01   9.768e-01     1.744    -0.010     0.000     18.02
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -120.573  -120.573     0.000     35.54
+   CH4             0.000e+00   0.000e+00  -119.630  -119.630     0.000     35.54
 C(4)          1.394e+00
    CO2             1.329e+00   1.329e+00     0.123     0.123     0.000     34.40
    (CO2)2          3.240e-02   3.241e-02    -1.489    -1.489     0.000     68.81
-   HCO3-           8.129e-04   7.875e-04    -3.090    -3.104    -0.014     24.74
-   CO3-2           5.747e-11   5.061e-11   -10.241   -10.296    -0.055     -4.70
-H(0)          7.117e-40
-   H2              3.558e-40   3.559e-40   -39.449   -39.449     0.000     28.58
-O(0)          5.487e-14
-   O2              2.743e-14   2.744e-14   -13.562   -13.562     0.000     30.31
+   HCO3-           8.130e-04   7.876e-04    -3.090    -3.104    -0.014     24.63
+   CO3-2           5.727e-11   5.044e-11   -10.242   -10.297    -0.055     -3.49
+H(0)          1.224e-39
+   H2              6.122e-40   6.123e-40   -39.213   -39.213     0.000     28.58
+O(0)          1.854e-14
+   O2              9.269e-15   9.271e-15   -14.033   -14.033     0.000     30.31
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,  65 atm)
 
-  CH4(g)         -117.73   -120.57   -2.84  CH4
+  CH4(g)         -116.79   -119.63   -2.84  CH4
   CO2(g)            1.63      0.12   -1.51  CO2	 Pressure  65.1 atm, phi 0.657
-  H2(g)           -36.32    -39.45   -3.13  H2
+  H2(g)           -36.08    -39.21   -3.13  H2
   H2O(g)           -1.49     -0.01    1.48  H2O	 Pressure   0.1 atm, phi 0.281
-  O2(g)           -10.63    -13.56   -2.93  O2
+  O2(g)           -11.11    -14.03   -2.93  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -1268,52 +1277,53 @@ H2O(g)            -0.90   1.248e-01  0.258   1.691e-02   2.036e-02   3.449e-03
 ----------------------------Description of solution----------------------------
 
                                        pH  =   3.104      Charge balance
-                                       pe  =  15.015      Adjusted to redox equilibrium
-      Specific Conductance (�S/cm,  25�C)  = 317
-                          Density (g/cm�)  =   1.01271
+                                       pe  =  14.963      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm,  25°C)  = 318
+                          Density (g/cm³)  =   1.01271
                                Volume (L)  =   1.04756
+                        Viscosity (mPa s)  =   0.88943
                         Activity of water  =   0.977
-                 Ionic strength (mol/kgw)  =   8.124e-04
+                 Ionic strength (mol/kgw)  =   8.125e-04
                        Mass of water (kg)  =   9.996e-01
-                 Total alkalinity (eq/kg)  =   1.216e-09
+                 Total alkalinity (eq/kg)  =   1.217e-09
                        Total CO2 (mol/kg)  =   1.392e+00
-                         Temperature (�C)  =  25.00
+                         Temperature (°C)  =  25.00
                            Pressure (atm)  = 65.15
                   Electrical balance (eq)  =  -1.216e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
                                Iterations  =  46
                                   Total H  = 1.109717e+02
-                                  Total O  = 5.826897e+01
+                                  Total O  = 5.826914e+01
 
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm�/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
-   H+              8.124e-04   7.877e-04    -3.090    -3.104    -0.013      0.00
+   H+              8.125e-04   7.878e-04    -3.090    -3.104    -0.013      0.00
    OH-             1.373e-11   1.329e-11   -10.862   -10.876    -0.014     -3.87
    H2O             5.551e+01   9.769e-01     1.744    -0.010     0.000     18.02
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -120.462  -120.461     0.000     35.54
+   CH4             0.000e+00   0.000e+00  -120.042  -120.042     0.000     35.54
 C(4)          1.392e+00
    CO2             1.327e+00   1.327e+00     0.123     0.123     0.000     34.40
    (CO2)2          3.231e-02   3.232e-02    -1.491    -1.491     0.000     68.81
-   HCO3-           8.124e-04   7.870e-04    -3.090    -3.104    -0.014     24.74
-   CO3-2           5.747e-11   5.061e-11   -10.241   -10.296    -0.055     -4.70
-H(0)          7.590e-40
-   H2              3.795e-40   3.796e-40   -39.421   -39.421     0.000     28.58
-O(0)          4.824e-14
-   O2              2.412e-14   2.413e-14   -13.618   -13.618     0.000     30.31
+   HCO3-           8.125e-04   7.871e-04    -3.090    -3.104    -0.014     24.63
+   CO3-2           5.727e-11   5.044e-11   -10.242   -10.297    -0.055     -3.49
+H(0)          9.664e-40
+   H2              4.832e-40   4.833e-40   -39.316   -39.316     0.000     28.58
+O(0)          2.976e-14
+   O2              1.488e-14   1.488e-14   -13.827   -13.827     0.000     30.31
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,  65 atm)
 
-  CH4(g)         -117.62   -120.46   -2.84  CH4
+  CH4(g)         -117.20   -120.04   -2.84  CH4
   CO2(g)            1.63      0.12   -1.51  CO2	 Pressure  65.0 atm, phi 0.656
-  H2(g)           -36.29    -39.42   -3.13  H2
+  H2(g)           -36.18    -39.32   -3.13  H2
   H2O(g)           -1.49     -0.01    1.48  H2O	 Pressure   0.1 atm, phi 0.258
-  O2(g)           -10.69    -13.62   -2.93  O2
+  O2(g)           -10.90    -13.83   -2.93  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -1361,52 +1371,53 @@ H2O(g)            -0.87   1.359e-01  0.237   2.036e-02   2.428e-02   3.919e-03
 ----------------------------Description of solution----------------------------
 
                                        pH  =   3.104      Charge balance
-                                       pe  =  15.017      Adjusted to redox equilibrium
-      Specific Conductance (�S/cm,  25�C)  = 317
-                          Density (g/cm�)  =   1.01269
-                               Volume (L)  =   1.04740
+                                       pe  =  14.958      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm,  25°C)  = 318
+                          Density (g/cm³)  =   1.01269
+                               Volume (L)  =   1.04741
+                        Viscosity (mPa s)  =   0.88943
                         Activity of water  =   0.977
-                 Ionic strength (mol/kgw)  =   8.117e-04
+                 Ionic strength (mol/kgw)  =   8.118e-04
                        Mass of water (kg)  =   9.995e-01
-                 Total alkalinity (eq/kg)  =   1.216e-09
+                 Total alkalinity (eq/kg)  =   1.217e-09
                        Total CO2 (mol/kg)  =   1.390e+00
-                         Temperature (�C)  =  25.00
+                         Temperature (°C)  =  25.00
                            Pressure (atm)  = 65.14
                   Electrical balance (eq)  =  -1.216e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
                                Iterations  =  45
                                   Total H  = 1.109639e+02
-                                  Total O  = 5.826007e+01
+                                  Total O  = 5.826024e+01
 
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm�/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
-   H+              8.117e-04   7.871e-04    -3.091    -3.104    -0.013      0.00
+   H+              8.118e-04   7.872e-04    -3.091    -3.104    -0.013      0.00
    OH-             1.374e-11   1.330e-11   -10.862   -10.876    -0.014     -3.87
    H2O             5.551e+01   9.769e-01     1.744    -0.010     0.000     18.02
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -120.480  -120.480     0.000     35.54
+   CH4             0.000e+00   0.000e+00  -120.006  -120.006     0.000     35.54
 C(4)          1.390e+00
-   CO2             1.324e+00   1.325e+00     0.122     0.122     0.000     34.40
+   CO2             1.325e+00   1.325e+00     0.122     0.122     0.000     34.40
    (CO2)2          3.221e-02   3.221e-02    -1.492    -1.492     0.000     68.81
-   HCO3-           8.117e-04   7.863e-04    -3.091    -3.104    -0.014     24.74
-   CO3-2           5.746e-11   5.061e-11   -10.241   -10.296    -0.055     -4.70
-H(0)          7.512e-40
-   H2              3.756e-40   3.757e-40   -39.425   -39.425     0.000     28.58
-O(0)          4.926e-14
-   O2              2.463e-14   2.463e-14   -13.609   -13.608     0.000     30.31
+   HCO3-           8.118e-04   7.864e-04    -3.091    -3.104    -0.014     24.63
+   CO3-2           5.727e-11   5.044e-11   -10.242   -10.297    -0.055     -3.49
+H(0)          9.870e-40
+   H2              4.935e-40   4.936e-40   -39.307   -39.307     0.000     28.58
+O(0)          2.853e-14
+   O2              1.427e-14   1.427e-14   -13.846   -13.846     0.000     30.31
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,  65 atm)
 
-  CH4(g)         -117.64   -120.48   -2.84  CH4
+  CH4(g)         -117.16   -120.01   -2.84  CH4
   CO2(g)            1.63      0.12   -1.51  CO2	 Pressure  65.0 atm, phi 0.655
-  H2(g)           -36.29    -39.43   -3.13  H2
+  H2(g)           -36.17    -39.31   -3.13  H2
   H2O(g)           -1.49     -0.01    1.48  H2O	 Pressure   0.1 atm, phi 0.237
-  O2(g)           -10.68    -13.61   -2.93  O2
+  O2(g)           -10.92    -13.85   -2.93  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -1454,52 +1465,53 @@ H2O(g)            -0.83   1.479e-01  0.218   2.428e-02   2.871e-02   4.427e-03
 ----------------------------Description of solution----------------------------
 
                                        pH  =   3.104      Charge balance
-                                       pe  =  15.005      Adjusted to redox equilibrium
-      Specific Conductance (�S/cm,  25�C)  = 317
-                          Density (g/cm�)  =   1.01267
+                                       pe  =  14.991      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm,  25°C)  = 317
+                          Density (g/cm³)  =   1.01267
                                Volume (L)  =   1.04724
+                        Viscosity (mPa s)  =   0.88943
                         Activity of water  =   0.977
-                 Ionic strength (mol/kgw)  =   8.110e-04
+                 Ionic strength (mol/kgw)  =   8.112e-04
                        Mass of water (kg)  =   9.995e-01
                  Total alkalinity (eq/kg)  =   1.217e-09
                        Total CO2 (mol/kg)  =   1.387e+00
-                         Temperature (�C)  =  25.00
+                         Temperature (°C)  =  25.00
                            Pressure (atm)  = 65.12
                   Electrical balance (eq)  =  -1.216e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
                                Iterations  =  48
                                   Total H  = 1.109550e+02
-                                  Total O  = 5.825079e+01
+                                  Total O  = 5.825096e+01
 
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm�/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
-   H+              8.110e-04   7.865e-04    -3.091    -3.104    -0.013      0.00
-   OH-             1.375e-11   1.332e-11   -10.862   -10.876    -0.014     -3.87
+   H+              8.112e-04   7.866e-04    -3.091    -3.104    -0.013      0.00
+   OH-             1.375e-11   1.331e-11   -10.862   -10.876    -0.014     -3.87
    H2O             5.551e+01   9.769e-01     1.744    -0.010     0.000     18.02
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -120.387  -120.387     0.000     35.54
+   CH4             0.000e+00   0.000e+00  -120.273  -120.273     0.000     35.54
 C(4)          1.387e+00
    CO2             1.322e+00   1.323e+00     0.121     0.121     0.000     34.40
    (CO2)2          3.210e-02   3.211e-02    -1.493    -1.493     0.000     68.81
-   HCO3-           8.110e-04   7.857e-04    -3.091    -3.105    -0.014     24.74
-   CO3-2           5.746e-11   5.061e-11   -10.241   -10.296    -0.055     -4.70
-H(0)          7.931e-40
-   H2              3.965e-40   3.966e-40   -39.402   -39.402     0.000     28.58
-O(0)          4.420e-14
-   O2              2.210e-14   2.210e-14   -13.656   -13.656     0.000     30.31
+   HCO3-           8.112e-04   7.858e-04    -3.091    -3.105    -0.014     24.63
+   CO3-2           5.726e-11   5.043e-11   -10.242   -10.297    -0.055     -3.49
+H(0)          8.470e-40
+   H2              4.235e-40   4.236e-40   -39.373   -39.373     0.000     28.58
+O(0)          3.876e-14
+   O2              1.938e-14   1.938e-14   -13.713   -13.713     0.000     30.31
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,  65 atm)
 
-  CH4(g)         -117.54   -120.39   -2.84  CH4
+  CH4(g)         -117.43   -120.27   -2.84  CH4
   CO2(g)            1.63      0.12   -1.51  CO2	 Pressure  65.0 atm, phi 0.655
-  H2(g)           -36.27    -39.40   -3.13  H2
+  H2(g)           -36.24    -39.37   -3.13  H2
   H2O(g)           -1.49     -0.01    1.48  H2O	 Pressure   0.1 atm, phi 0.218
-  O2(g)           -10.73    -13.66   -2.93  O2
+  O2(g)           -10.79    -13.71   -2.93  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -1529,7 +1541,7 @@ Reaction 1.
 Total pressure: 65.10      atmospheres          (Peng-Robinson calculation)
     Gas volume:   1.00e+00 liters
   Molar volume:   7.33e-02 liters/mole
-   P * Vm / RT:  0.19493  (Compressibility Factor Z) 
+   P * Vm / RT:  0.19494  (Compressibility Factor Z) 
 
                                                         Moles in gas
                                             ----------------------------------
@@ -1547,52 +1559,53 @@ H2O(g)            -0.79   1.606e-01  0.200   2.871e-02   3.368e-02   4.970e-03
 ----------------------------Description of solution----------------------------
 
                                        pH  =   3.105      Charge balance
-                                       pe  =  14.969      Adjusted to redox equilibrium
-      Specific Conductance (�S/cm,  25�C)  = 317
-                          Density (g/cm�)  =   1.01265
+                                       pe  =  14.960      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm,  25°C)  = 317
+                          Density (g/cm³)  =   1.01265
                                Volume (L)  =   1.04709
+                        Viscosity (mPa s)  =   0.88943
                         Activity of water  =   0.977
-                 Ionic strength (mol/kgw)  =   8.105e-04
+                 Ionic strength (mol/kgw)  =   8.106e-04
                        Mass of water (kg)  =   9.994e-01
                  Total alkalinity (eq/kg)  =   1.217e-09
                        Total CO2 (mol/kg)  =   1.386e+00
-                         Temperature (�C)  =  25.00
+                         Temperature (°C)  =  25.00
                            Pressure (atm)  = 65.10
                   Electrical balance (eq)  =  -1.216e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
                                Iterations  =  46
                                   Total H  = 1.109451e+02
-                                  Total O  = 5.824194e+01
+                                  Total O  = 5.824211e+01
 
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm�/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
-   H+              8.105e-04   7.860e-04    -3.091    -3.105    -0.013      0.00
+   H+              8.106e-04   7.861e-04    -3.091    -3.105    -0.013      0.00
    OH-             1.376e-11   1.332e-11   -10.861   -10.875    -0.014     -3.87
    H2O             5.551e+01   9.770e-01     1.744    -0.010     0.000     18.02
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -120.101  -120.101     0.000     35.54
+   CH4             0.000e+00   0.000e+00  -120.031  -120.031     0.000     35.54
 C(4)          1.386e+00
    CO2             1.321e+00   1.321e+00     0.121     0.121     0.000     34.40
    (CO2)2          3.202e-02   3.203e-02    -1.495    -1.494     0.000     68.81
-   HCO3-           8.105e-04   7.852e-04    -3.091    -3.105    -0.014     24.74
-   CO3-2           5.746e-11   5.061e-11   -10.241   -10.296    -0.055     -4.70
-H(0)          9.354e-40
-   H2              4.677e-40   4.678e-40   -39.330   -39.330     0.000     28.58
-O(0)          3.178e-14
-   O2              1.589e-14   1.589e-14   -13.799   -13.799     0.000     30.31
+   HCO3-           8.106e-04   7.853e-04    -3.091    -3.105    -0.014     24.63
+   CO3-2           5.726e-11   5.043e-11   -10.242   -10.297    -0.055     -3.49
+H(0)          9.736e-40
+   H2              4.868e-40   4.869e-40   -39.313   -39.313     0.000     28.58
+O(0)          2.933e-14
+   O2              1.466e-14   1.467e-14   -13.834   -13.834     0.000     30.31
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,  65 atm)
 
-  CH4(g)         -117.26   -120.10   -2.84  CH4
+  CH4(g)         -117.19   -120.03   -2.84  CH4
   CO2(g)            1.63      0.12   -1.51  CO2	 Pressure  64.9 atm, phi 0.654
-  H2(g)           -36.20    -39.33   -3.13  H2
+  H2(g)           -36.18    -39.31   -3.13  H2
   H2O(g)           -1.49     -0.01    1.48  H2O	 Pressure   0.2 atm, phi 0.200
-  O2(g)           -10.87    -13.80   -2.93  O2
+  O2(g)           -10.91    -13.83   -2.93  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -1622,7 +1635,7 @@ Reaction 1.
 Total pressure: 65.07      atmospheres          (Peng-Robinson calculation)
     Gas volume:   1.00e+00 liters
   Molar volume:   6.82e-02 liters/mole
-   P * Vm / RT:  0.18148  (Compressibility Factor Z) 
+   P * Vm / RT:  0.18149  (Compressibility Factor Z) 
 
                                                         Moles in gas
                                             ----------------------------------
@@ -1640,52 +1653,53 @@ H2O(g)            -0.76   1.742e-01  0.185   3.368e-02   3.922e-02   5.546e-03
 ----------------------------Description of solution----------------------------
 
                                        pH  =   3.105      Charge balance
-                                       pe  =  14.928      Adjusted to redox equilibrium
-      Specific Conductance (�S/cm,  25�C)  = 316
-                          Density (g/cm�)  =   1.01264
+                                       pe  =  14.925      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm,  25°C)  = 317
+                          Density (g/cm³)  =   1.01265
                                Volume (L)  =   1.04695
+                        Viscosity (mPa s)  =   0.88943
                         Activity of water  =   0.977
-                 Ionic strength (mol/kgw)  =   8.103e-04
+                 Ionic strength (mol/kgw)  =   8.104e-04
                        Mass of water (kg)  =   9.993e-01
                  Total alkalinity (eq/kg)  =   1.217e-09
                        Total CO2 (mol/kg)  =   1.385e+00
-                         Temperature (�C)  =  25.00
+                         Temperature (°C)  =  25.00
                            Pressure (atm)  = 65.07
                   Electrical balance (eq)  =  -1.216e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
                                Iterations  =  32
                                   Total H  = 1.109340e+02
-                                  Total O  = 5.823435e+01
+                                  Total O  = 5.823451e+01
 
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm�/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
-   H+              8.103e-04   7.857e-04    -3.091    -3.105    -0.013      0.00
+   H+              8.104e-04   7.859e-04    -3.091    -3.105    -0.013      0.00
    OH-             1.376e-11   1.333e-11   -10.861   -10.875    -0.014     -3.87
    H2O             5.551e+01   9.770e-01     1.744    -0.010     0.000     18.02
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -119.773  -119.773     0.000     35.54
+   CH4             0.000e+00   0.000e+00  -119.745  -119.744     0.000     35.54
 C(4)          1.385e+00
    CO2             1.320e+00   1.320e+00     0.121     0.121     0.000     34.40
    (CO2)2          3.198e-02   3.199e-02    -1.495    -1.495     0.000     68.81
-   HCO3-           8.103e-04   7.850e-04    -3.091    -3.105    -0.014     24.74
-   CO3-2           5.745e-11   5.061e-11   -10.241   -10.296    -0.055     -4.70
-H(0)          1.130e-39
-   H2              5.648e-40   5.649e-40   -39.248   -39.248     0.000     28.58
-O(0)          2.180e-14
-   O2              1.090e-14   1.090e-14   -13.963   -13.963     0.000     30.31
+   HCO3-           8.104e-04   7.851e-04    -3.091    -3.105    -0.014     24.63
+   CO3-2           5.726e-11   5.043e-11   -10.242   -10.297    -0.055     -3.49
+H(0)          1.148e-39
+   H2              5.742e-40   5.744e-40   -39.241   -39.241     0.000     28.58
+O(0)          2.108e-14
+   O2              1.054e-14   1.054e-14   -13.977   -13.977     0.000     30.31
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,  65 atm)
 
-  CH4(g)         -116.93   -119.77   -2.84  CH4
+  CH4(g)         -116.90   -119.74   -2.84  CH4
   CO2(g)            1.63      0.12   -1.51  CO2	 Pressure  64.9 atm, phi 0.654
-  H2(g)           -36.11    -39.25   -3.13  H2
+  H2(g)           -36.11    -39.24   -3.13  H2
   H2O(g)           -1.49     -0.01    1.48  H2O	 Pressure   0.2 atm, phi 0.185
-  O2(g)           -11.04    -13.96   -2.93  O2
+  O2(g)           -11.05    -13.98   -2.93  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -1728,57 +1742,58 @@ H2O(g)            -0.69   2.026e-01  0.159   3.922e-02   4.502e-02   5.801e-03
 
 	Elements           Molality       Moles
 
-	C                 1.395e+00   1.393e+00
+	C                 1.395e+00   1.394e+00
 
 ----------------------------Description of solution----------------------------
 
                                        pH  =   3.102      Charge balance
-                                       pe  =  14.909      Adjusted to redox equilibrium
-      Specific Conductance (�S/cm,  25�C)  = 318
-                          Density (g/cm�)  =   1.01297
+                                       pe  =  14.876      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm,  25°C)  = 319
+                          Density (g/cm³)  =   1.01297
                                Volume (L)  =   1.04694
+                        Viscosity (mPa s)  =   0.88937
                         Activity of water  =   0.977
-                 Ionic strength (mol/kgw)  =   8.155e-04
+                 Ionic strength (mol/kgw)  =   8.156e-04
                        Mass of water (kg)  =   9.992e-01
                  Total alkalinity (eq/kg)  =   1.217e-09
                        Total CO2 (mol/kg)  =   1.395e+00
-                         Temperature (�C)  =  25.00
+                         Temperature (°C)  =  25.00
                            Pressure (atm)  = 70.42
                   Electrical balance (eq)  =  -1.216e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
                                Iterations  =  38
                                   Total H  = 1.109224e+02
-                                  Total O  = 5.824807e+01
+                                  Total O  = 5.824824e+01
 
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm�/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
-   H+              8.155e-04   7.907e-04    -3.089    -3.102    -0.013      0.00
+   H+              8.156e-04   7.909e-04    -3.089    -3.102    -0.013      0.00
    OH-             1.374e-11   1.330e-11   -10.862   -10.876    -0.014     -3.86
    H2O             5.551e+01   9.768e-01     1.744    -0.010     0.000     18.01
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -119.601  -119.601     0.000     35.55
+   CH4             0.000e+00   0.000e+00  -119.338  -119.338     0.000     35.55
 C(4)          1.395e+00
    CO2             1.329e+00   1.329e+00     0.124     0.124     0.000     34.40
    (CO2)2          3.242e-02   3.243e-02    -1.489    -1.489     0.000     68.80
-   HCO3-           8.155e-04   7.900e-04    -3.089    -3.102    -0.014     24.75
-   CO3-2           5.784e-11   5.093e-11   -10.238   -10.293    -0.055     -4.65
-H(0)          1.240e-39
-   H2              6.199e-40   6.200e-40   -39.208   -39.208     0.000     28.57
-O(0)          1.788e-14
-   O2              8.941e-15   8.943e-15   -14.049   -14.049     0.000     30.30
+   HCO3-           8.156e-04   7.901e-04    -3.089    -3.102    -0.014     24.64
+   CO3-2           5.762e-11   5.074e-11   -10.239   -10.295    -0.055     -3.45
+H(0)          1.443e-39
+   H2              7.215e-40   7.216e-40   -39.142   -39.142     0.000     28.57
+O(0)          1.320e-14
+   O2              6.601e-15   6.602e-15   -14.180   -14.180     0.000     30.30
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,  70 atm)
 
-  CH4(g)         -116.76   -119.60   -2.85  CH4
+  CH4(g)         -116.49   -119.34   -2.85  CH4
   CO2(g)            1.63      0.12   -1.51  CO2	 Pressure  70.2 atm, phi 0.613
-  H2(g)           -36.07    -39.21   -3.14  H2
+  H2(g)           -36.01    -39.14   -3.14  H2
   H2O(g)           -1.49     -0.01    1.48  H2O	 Pressure   0.2 atm, phi 0.159
-  O2(g)           -11.12    -14.05   -2.93  O2
+  O2(g)           -11.25    -14.18   -2.93  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -1805,7 +1820,7 @@ Reaction 1.
 
 -----------------------------------Gas phase-----------------------------------
 
-Total pressure: 80.19      atmospheres          (Peng-Robinson calculation)
+Total pressure: 80.18      atmospheres          (Peng-Robinson calculation)
     Gas volume:   1.00e+00 liters
   Molar volume:   6.01e-02 liters/mole
    P * Vm / RT:  0.19694  (Compressibility Factor Z) 
@@ -1821,57 +1836,58 @@ H2O(g)            -0.61   2.464e-01  0.132   4.502e-02   5.114e-02   6.118e-03
 
 	Elements           Molality       Moles
 
-	C                 1.411e+00   1.409e+00
+	C                 1.411e+00   1.410e+00
 
 ----------------------------Description of solution----------------------------
 
                                        pH  =   3.097      Charge balance
-                                       pe  =  14.943      Adjusted to redox equilibrium
-      Specific Conductance (�S/cm,  25�C)  = 322
-                          Density (g/cm�)  =   1.01354
+                                       pe  =  14.946      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm,  25°C)  = 323
+                          Density (g/cm³)  =   1.01354
                                Volume (L)  =   1.04694
+                        Viscosity (mPa s)  =   0.88926
                         Activity of water  =   0.977
-                 Ionic strength (mol/kgw)  =   8.245e-04
+                 Ionic strength (mol/kgw)  =   8.247e-04
                        Mass of water (kg)  =   9.991e-01
                  Total alkalinity (eq/kg)  =   1.217e-09
                        Total CO2 (mol/kg)  =   1.411e+00
-                         Temperature (�C)  =  25.00
-                           Pressure (atm)  = 80.19
+                         Temperature (°C)  =  25.00
+                           Pressure (atm)  = 80.18
                   Electrical balance (eq)  =  -1.216e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
                                Iterations  =  44
                                   Total H  = 1.109101e+02
-                                  Total O  = 5.827394e+01
+                                  Total O  = 5.827411e+01
 
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm�/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
-   H+              8.245e-04   7.994e-04    -3.084    -3.097    -0.013      0.00
+   H+              8.247e-04   7.995e-04    -3.084    -3.097    -0.013      0.00
    OH-             1.371e-11   1.327e-11   -10.863   -10.877    -0.014     -3.82
    H2O             5.551e+01   9.766e-01     1.744    -0.010     0.000     18.01
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -119.838  -119.838     0.000     35.56
+   CH4             0.000e+00   0.000e+00  -119.859  -119.859     0.000     35.56
 C(4)          1.411e+00
    CO2             1.344e+00   1.344e+00     0.128     0.128     0.000     34.40
    (CO2)2          3.314e-02   3.315e-02    -1.480    -1.480     0.000     68.79
-   HCO3-           8.245e-04   7.986e-04    -3.084    -3.098    -0.014     24.76
-   CO3-2           5.854e-11   5.151e-11   -10.233   -10.288    -0.056     -4.57
-H(0)          1.070e-39
-   H2              5.352e-40   5.353e-40   -39.271   -39.271     0.000     28.57
-O(0)          2.349e-14
-   O2              1.174e-14   1.175e-14   -13.930   -13.930     0.000     30.29
+   HCO3-           8.247e-04   7.987e-04    -3.084    -3.098    -0.014     24.65
+   CO3-2           5.829e-11   5.130e-11   -10.234   -10.290    -0.056     -3.36
+H(0)          1.058e-39
+   H2              5.289e-40   5.290e-40   -39.277   -39.277     0.000     28.57
+O(0)          2.406e-14
+   O2              1.203e-14   1.203e-14   -13.920   -13.920     0.000     30.29
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,  80 atm)
 
-  CH4(g)         -116.99   -119.84   -2.85  CH4
+  CH4(g)         -117.01   -119.86   -2.85  CH4
   CO2(g)            1.64      0.13   -1.52  CO2	 Pressure  79.9 atm, phi 0.552
-  H2(g)           -36.13    -39.27   -3.14  H2
+  H2(g)           -36.14    -39.28   -3.14  H2
   H2O(g)           -1.49     -0.01    1.48  H2O	 Pressure   0.2 atm, phi 0.132
-  O2(g)           -11.00    -13.93   -2.93  O2
+  O2(g)           -10.98    -13.92   -2.93  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -1919,52 +1935,53 @@ H2O(g)            -0.51   3.084e-01  0.107   5.114e-02   5.758e-02   6.433e-03
 ----------------------------Description of solution----------------------------
 
                                        pH  =   3.091      Charge balance
-                                       pe  =  14.947      Adjusted to redox equilibrium
-      Specific Conductance (�S/cm,  25�C)  = 327
-                          Density (g/cm�)  =   1.01434
+                                       pe  =  14.965      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm,  25°C)  = 328
+                          Density (g/cm³)  =   1.01434
                                Volume (L)  =   1.04689
+                        Viscosity (mPa s)  =   0.88911
                         Activity of water  =   0.976
-                 Ionic strength (mol/kgw)  =   8.370e-04
+                 Ionic strength (mol/kgw)  =   8.371e-04
                        Mass of water (kg)  =   9.989e-01
                  Total alkalinity (eq/kg)  =   1.216e-09
                        Total CO2 (mol/kg)  =   1.432e+00
-                         Temperature (�C)  =  25.00
+                         Temperature (°C)  =  25.00
                            Pressure (atm)  = 94.41
                   Electrical balance (eq)  =  -1.215e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  50
+                               Iterations  =  49
                                   Total H  = 1.108973e+02
-                                  Total O  = 5.830878e+01
+                                  Total O  = 5.830896e+01
 
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm�/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
-   H+              8.370e-04   8.113e-04    -3.077    -3.091    -0.014      0.00
+   H+              8.371e-04   8.115e-04    -3.077    -3.091    -0.014      0.00
    OH-             1.367e-11   1.323e-11   -10.864   -10.878    -0.014     -3.77
    H2O             5.551e+01   9.762e-01     1.744    -0.010     0.000     17.99
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -119.815  -119.815     0.000     35.58
+   CH4             0.000e+00   0.000e+00  -119.965  -119.965     0.000     35.58
 C(4)          1.432e+00
    CO2             1.363e+00   1.363e+00     0.134     0.134     0.000     34.39
    (CO2)2          3.408e-02   3.409e-02    -1.467    -1.467     0.000     68.78
-   HCO3-           8.370e-04   8.105e-04    -3.077    -3.091    -0.014     24.77
-   CO3-2           5.957e-11   5.238e-11   -10.225   -10.281    -0.056     -4.44
-H(0)          1.069e-39
-   H2              5.343e-40   5.344e-40   -39.272   -39.272     0.000     28.56
-O(0)          2.286e-14
-   O2              1.143e-14   1.143e-14   -13.942   -13.942     0.000     30.26
+   HCO3-           8.371e-04   8.106e-04    -3.077    -3.091    -0.014     24.67
+   CO3-2           5.927e-11   5.212e-11   -10.227   -10.283    -0.056     -3.23
+H(0)          9.805e-40
+   H2              4.902e-40   4.903e-40   -39.310   -39.310     0.000     28.56
+O(0)          2.715e-14
+   O2              1.358e-14   1.358e-14   -13.867   -13.867     0.000     30.26
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,  94 atm)
 
-  CH4(g)         -116.95   -119.82   -2.86  CH4
+  CH4(g)         -117.10   -119.96   -2.86  CH4
   CO2(g)            1.66      0.13   -1.53  CO2	 Pressure  94.1 atm, phi 0.485
-  H2(g)           -36.12    -39.27   -3.15  H2
+  H2(g)           -36.16    -39.31   -3.15  H2
   H2O(g)           -1.48     -0.01    1.47  H2O	 Pressure   0.3 atm, phi 0.107
-  O2(g)           -11.00    -13.94   -2.94  O2
+  O2(g)           -10.92    -13.87   -2.94  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -2007,57 +2024,58 @@ H2O(g)            -0.40   3.942e-01  0.085   5.758e-02   6.425e-02   6.677e-03
 
 	Elements           Molality       Moles
 
-	C                 1.457e+00   1.455e+00
+	C                 1.457e+00   1.456e+00
 
 ----------------------------Description of solution----------------------------
 
                                        pH  =   3.082      Charge balance
-                                       pe  =  14.973      Adjusted to redox equilibrium
-      Specific Conductance (�S/cm,  25�C)  = 333
-                          Density (g/cm�)  =   1.01543
+                                       pe  =  15.021      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm,  25°C)  = 334
+                          Density (g/cm³)  =   1.01543
                                Volume (L)  =   1.04675
+                        Viscosity (mPa s)  =   0.88890
                         Activity of water  =   0.976
-                 Ionic strength (mol/kgw)  =   8.535e-04
+                 Ionic strength (mol/kgw)  =   8.537e-04
                        Mass of water (kg)  =   9.988e-01
                  Total alkalinity (eq/kg)  =   1.216e-09
                        Total CO2 (mol/kg)  =   1.457e+00
-                         Temperature (�C)  =  25.00
+                         Temperature (°C)  =  25.00
                            Pressure (atm)  = 114.16
                   Electrical balance (eq)  =  -1.215e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
                                Iterations  =  62
                                   Total H  = 1.108839e+02
-                                  Total O  = 5.835282e+01
+                                  Total O  = 5.835300e+01
 
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm�/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
-   H+              8.535e-04   8.271e-04    -3.069    -3.082    -0.014      0.00
+   H+              8.537e-04   8.273e-04    -3.069    -3.082    -0.014      0.00
    OH-             1.364e-11   1.320e-11   -10.865   -10.879    -0.014     -3.70
    H2O             5.551e+01   9.758e-01     1.744    -0.011     0.000     17.98
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -119.963  -119.962     0.000     35.61
+   CH4             0.000e+00   0.000e+00  -120.347  -120.347     0.000     35.61
 C(4)          1.457e+00
    CO2             1.386e+00   1.386e+00     0.142     0.142     0.000     34.38
    (CO2)2          3.526e-02   3.526e-02    -1.453    -1.453     0.000     68.76
-   HCO3-           8.535e-04   8.262e-04    -3.069    -3.083    -0.014     24.79
-   CO3-2           6.101e-11   5.359e-11   -10.215   -10.271    -0.056     -4.27
-H(0)          9.623e-40
-   H2              4.812e-40   4.813e-40   -39.318   -39.318     0.000     28.55
-O(0)          2.702e-14
-   O2              1.351e-14   1.351e-14   -13.869   -13.869     0.000     30.24
+   HCO3-           8.537e-04   8.264e-04    -3.069    -3.083    -0.014     24.69
+   CO3-2           6.065e-11   5.326e-11   -10.217   -10.274    -0.056     -3.06
+H(0)          7.714e-40
+   H2              3.857e-40   3.858e-40   -39.414   -39.414     0.000     28.55
+O(0)          4.206e-14
+   O2              2.103e-14   2.103e-14   -13.677   -13.677     0.000     30.24
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K, 114 atm)
 
-  CH4(g)         -117.09   -119.96   -2.87  CH4
+  CH4(g)         -117.47   -120.35   -2.87  CH4
   CO2(g)            1.68      0.14   -1.54  CO2	 Pressure 113.8 atm, phi 0.420
-  H2(g)           -36.16    -39.32   -3.16  H2
+  H2(g)           -36.26    -39.41   -3.16  H2
   H2O(g)           -1.48     -0.01    1.47  H2O	 Pressure   0.4 atm, phi 0.085
-  O2(g)           -10.92    -13.87   -2.95  O2
+  O2(g)           -10.72    -13.68   -2.95  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -2087,7 +2105,7 @@ Reaction 1.
 Total pressure: 140.69      atmospheres          (Peng-Robinson calculation)
     Gas volume:   1.00e+00 liters
   Molar volume:   5.11e-02 liters/mole
-   P * Vm / RT:  0.29361  (Compressibility Factor Z) 
+   P * Vm / RT:  0.29360  (Compressibility Factor Z) 
 
                                                         Moles in gas
                                             ----------------------------------
@@ -2100,57 +2118,58 @@ H2O(g)            -0.29   5.106e-01  0.066   6.425e-02   7.108e-02   6.829e-03
 
 	Elements           Molality       Moles
 
-	C                 1.487e+00   1.486e+00
+	C                 1.488e+00   1.486e+00
 
 ----------------------------Description of solution----------------------------
 
                                        pH  =   3.072      Charge balance
-                                       pe  =  14.984      Adjusted to redox equilibrium
-      Specific Conductance (�S/cm,  25�C)  = 342
-                          Density (g/cm�)  =   1.01684
-                               Volume (L)  =   1.04647
+                                       pe  =  15.060      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm,  25°C)  = 343
+                          Density (g/cm³)  =   1.01684
+                               Volume (L)  =   1.04648
+                        Viscosity (mPa s)  =   0.88865
                         Activity of water  =   0.975
-                 Ionic strength (mol/kgw)  =   8.748e-04
+                 Ionic strength (mol/kgw)  =   8.750e-04
                        Mass of water (kg)  =   9.987e-01
                  Total alkalinity (eq/kg)  =   1.216e-09
-                       Total CO2 (mol/kg)  =   1.487e+00
-                         Temperature (�C)  =  25.00
+                       Total CO2 (mol/kg)  =   1.488e+00
+                         Temperature (°C)  =  25.00
                            Pressure (atm)  = 140.69
-                  Electrical balance (eq)  =  -1.214e-09
+                  Electrical balance (eq)  =  -1.215e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  75
+                               Iterations  =  74
                                   Total H  = 1.108703e+02
-                                  Total O  = 5.840622e+01
+                                  Total O  = 5.840641e+01
 
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm�/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
-   H+              8.748e-04   8.475e-04    -3.058    -3.072    -0.014      0.00
+   H+              8.750e-04   8.477e-04    -3.058    -3.072    -0.014      0.00
    OH-             1.362e-11   1.317e-11   -10.866   -10.880    -0.014     -3.61
    H2O             5.551e+01   9.753e-01     1.744    -0.011     0.000     17.96
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -119.975  -119.975     0.000     35.64
-C(4)          1.487e+00
+   CH4             0.000e+00   0.000e+00  -120.580  -120.580     0.000     35.64
+C(4)          1.488e+00
    CO2             1.413e+00   1.414e+00     0.150     0.150     0.000     34.37
    (CO2)2          3.667e-02   3.668e-02    -1.436    -1.436     0.000     68.73
-   HCO3-           8.748e-04   8.466e-04    -3.058    -3.072    -0.014     24.81
-   CO3-2           6.297e-11   5.524e-11   -10.201   -10.258    -0.057     -4.04
-H(0)          9.311e-40
-   H2              4.655e-40   4.656e-40   -39.332   -39.332     0.000     28.54
-O(0)          2.728e-14
-   O2              1.364e-14   1.364e-14   -13.865   -13.865     0.000     30.20
+   HCO3-           8.750e-04   8.468e-04    -3.058    -3.072    -0.014     24.73
+   CO3-2           6.251e-11   5.483e-11   -10.204   -10.261    -0.057     -2.83
+H(0)          6.571e-40
+   H2              3.285e-40   3.286e-40   -39.483   -39.483     0.000     28.54
+O(0)          5.476e-14
+   O2              2.738e-14   2.739e-14   -13.563   -13.562     0.000     30.20
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K, 141 atm)
 
-  CH4(g)         -117.08   -119.97   -2.89  CH4
+  CH4(g)         -117.69   -120.58   -2.89  CH4
   CO2(g)            1.70      0.15   -1.55  CO2	 Pressure 140.2 atm, phi 0.361
-  H2(g)           -36.16    -39.33   -3.17  H2
+  H2(g)           -36.31    -39.48   -3.17  H2
   H2O(g)           -1.47     -0.01    1.46  H2O	 Pressure   0.5 atm, phi 0.066
-  O2(g)           -10.90    -13.87   -2.97  O2
+  O2(g)           -10.60    -13.56   -2.97  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -2184,10 +2203,10 @@ Reaction 1.
 
 -----------------------------------Gas phase-----------------------------------
 
-Total pressure: 175.51      atmospheres          (Peng-Robinson calculation)
+Total pressure: 175.50      atmospheres          (Peng-Robinson calculation)
     Gas volume:   1.00e+00 liters
   Molar volume:   4.86e-02 liters/mole
-   P * Vm / RT:  0.34895  (Compressibility Factor Z) 
+   P * Vm / RT:  0.34894  (Compressibility Factor Z) 
 
                                                         Moles in gas
                                             ----------------------------------
@@ -2200,57 +2219,58 @@ H2O(g)            -0.18   6.655e-01  0.052   7.108e-02   7.795e-02   6.869e-03
 
 	Elements           Molality       Moles
 
-	C                 1.523e+00   1.520e+00
+	C                 1.523e+00   1.521e+00
 
 ----------------------------Description of solution----------------------------
 
                                        pH  =   3.059      Charge balance
-                                       pe  =  16.042      Adjusted to redox equilibrium
-      Specific Conductance (�S/cm,  25�C)  = 353
-                          Density (g/cm�)  =   1.01865
+                                       pe  =  16.076      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm,  25°C)  = 353
+                          Density (g/cm³)  =   1.01866
                                Volume (L)  =   1.04600
+                        Viscosity (mPa s)  =   0.88835
                         Activity of water  =   0.975
-                 Ionic strength (mol/kgw)  =   9.019e-04
+                 Ionic strength (mol/kgw)  =   9.022e-04
                        Mass of water (kg)  =   9.986e-01
                  Total alkalinity (eq/kg)  =   1.216e-09
                        Total CO2 (mol/kg)  =   1.523e+00
-                         Temperature (�C)  =  25.00
-                           Pressure (atm)  = 175.51
-                  Electrical balance (eq)  =  -1.214e-09
+                         Temperature (°C)  =  25.00
+                           Pressure (atm)  = 175.50
+                  Electrical balance (eq)  =  -1.215e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  10
+                               Iterations  =  40 (141 overall)
                                   Total H  = 1.108565e+02
-                                  Total O  = 5.846909e+01
+                                  Total O  = 5.846928e+01
 
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm�/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
-   H+              9.019e-04   8.734e-04    -3.045    -3.059    -0.014      0.00
+   H+              9.022e-04   8.736e-04    -3.045    -3.059    -0.014      0.00
    OH-             1.361e-11   1.316e-11   -10.866   -10.881    -0.015     -3.49
    H2O             5.551e+01   9.748e-01     1.744    -0.011     0.000     17.93
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -128.346  -128.346     0.000     35.68
+   CH4             0.000e+00   0.000e+00  -128.619  -128.619     0.000     35.68
 C(4)          1.523e+00
    CO2             1.445e+00   1.445e+00     0.160     0.160     0.000     34.35
    (CO2)2          3.833e-02   3.834e-02    -1.416    -1.416     0.000     68.70
-   HCO3-           9.019e-04   8.725e-04    -3.045    -3.059    -0.014     24.84
-   CO3-2           6.560e-11   5.744e-11   -10.183   -10.241    -0.058     -3.74
+   HCO3-           9.022e-04   8.727e-04    -3.045    -3.059    -0.014     24.77
+   CO3-2           6.500e-11   5.692e-11   -10.187   -10.245    -0.058     -2.53
 H(0)          0.000e+00
-   H2              0.000e+00   0.000e+00   -41.439   -41.439     0.000     28.53
-O(0)          4.150e-10
-   O2              2.075e-10   2.075e-10    -9.683    -9.683     0.000     30.15
+   H2              0.000e+00   0.000e+00   -41.508   -41.507     0.000     28.53
+O(0)          5.684e-10
+   O2              2.842e-10   2.842e-10    -9.546    -9.546     0.000     30.15
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K, 176 atm)
 
-  CH4(g)         -125.43   -128.35   -2.91  CH4
+  CH4(g)         -125.71   -128.62   -2.91  CH4
   CO2(g)            1.73      0.16   -1.57  CO2	 Pressure 174.8 atm, phi 0.310
-  H2(g)           -38.25    -41.44   -3.19  H2
+  H2(g)           -38.32    -41.51   -3.19  H2
   H2O(g)           -1.46     -0.01    1.45  H2O	 Pressure   0.7 atm, phi 0.052
-  O2(g)            -6.70     -9.68   -2.99  O2
+  O2(g)            -6.56     -9.55   -2.99  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -2284,73 +2304,74 @@ Reaction 1.
 
 -----------------------------------Gas phase-----------------------------------
 
-Total pressure: 220.38      atmospheres          (Peng-Robinson calculation)
+Total pressure: 220.47      atmospheres          (Peng-Robinson calculation)
     Gas volume:   1.00e+00 liters
   Molar volume:   4.65e-02 liters/mole
-   P * Vm / RT:  0.41878  (Compressibility Factor Z) 
+   P * Vm / RT:  0.41865  (Compressibility Factor Z) 
 
                                                         Moles in gas
                                             ----------------------------------
 Component         log P           P    phi     Initial       Final       Delta
 
-CO2(g)             2.34   2.197e+02  0.270   2.048e+01   2.144e+01   9.591e-01
-H2O(g)            -0.14   7.217e-01  0.050   7.795e-02   7.044e-02  -7.514e-03
+CO2(g)             2.34   2.196e+02  0.270   2.048e+01   2.144e+01   9.605e-01
+H2O(g)            -0.06   8.678e-01  0.041   7.795e-02   8.472e-02   6.772e-03
 
 -----------------------------Solution composition------------------------------
 
 	Elements           Molality       Moles
 
-	C                 1.563e+00   1.561e+00
+	C                 1.562e+00   1.560e+00
 
 ----------------------------Description of solution----------------------------
 
                                        pH  =   3.043      Charge balance
-                                       pe  =  16.057      Adjusted to redox equilibrium
-      Specific Conductance (�S/cm,  25�C)  = 366
-                          Density (g/cm�)  =   1.02094
-                               Volume (L)  =   1.04556
+                                       pe  =  16.091      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm,  25°C)  = 367
+                          Density (g/cm³)  =   1.02093
+                               Volume (L)  =   1.04525
+                        Viscosity (mPa s)  =   0.88802
                         Activity of water  =   0.974
                  Ionic strength (mol/kgw)  =   9.364e-04
-                       Mass of water (kg)  =   9.987e-01
+                       Mass of water (kg)  =   9.985e-01
                  Total alkalinity (eq/kg)  =   1.216e-09
-                       Total CO2 (mol/kg)  =   1.563e+00
-                         Temperature (�C)  =  25.00
-                           Pressure (atm)  = 220.38
-                  Electrical balance (eq)  =  -1.214e-09
+                       Total CO2 (mol/kg)  =   1.562e+00
+                         Temperature (°C)  =  25.00
+                           Pressure (atm)  = 220.47
+                  Electrical balance (eq)  =  -1.215e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  17
-                                  Total H  = 1.108716e+02
-                                  Total O  = 5.855845e+01
+                               Iterations  =  35 (136 overall)
+                                  Total H  = 1.108430e+02
+                                  Total O  = 5.854161e+01
 
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm�/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
    H+              9.364e-04   9.063e-04    -3.029    -3.043    -0.014      0.00
    OH-             1.362e-11   1.316e-11   -10.866   -10.881    -0.015     -3.34
    H2O             5.551e+01   9.741e-01     1.744    -0.011     0.000     17.89
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -128.356  -128.356     0.000     35.73
-C(4)          1.563e+00
-   CO2             1.482e+00   1.482e+00     0.171     0.171     0.000     34.33
-   (CO2)2          4.031e-02   4.032e-02    -1.395    -1.394     0.000     68.66
-   HCO3-           9.364e-04   9.053e-04    -3.029    -3.043    -0.015     24.88
-   CO3-2           6.907e-11   6.035e-11   -10.161   -10.219    -0.059     -3.37
+   CH4             0.000e+00   0.000e+00  -128.630  -128.630     0.000     35.73
+C(4)          1.562e+00
+   CO2             1.481e+00   1.481e+00     0.171     0.171     0.000     34.33
+   (CO2)2          4.026e-02   4.027e-02    -1.395    -1.395     0.000     68.66
+   HCO3-           9.364e-04   9.053e-04    -3.029    -3.043    -0.015     24.82
+   CO3-2           6.829e-11   5.967e-11   -10.166   -10.224    -0.059     -2.16
 H(0)          0.000e+00
-   H2              0.000e+00   0.000e+00   -41.460   -41.460     0.000     28.51
-O(0)          4.149e-10
-   O2              2.075e-10   2.075e-10    -9.683    -9.683     0.000     30.09
+   H2              0.000e+00   0.000e+00   -41.528   -41.528     0.000     28.51
+O(0)          5.685e-10
+   O2              2.842e-10   2.843e-10    -9.546    -9.546     0.000     30.09
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K, 220 atm)
 
-  CH4(g)         -125.42   -128.36   -2.94  CH4
-  CO2(g)            1.77      0.17   -1.60  CO2	 Pressure 219.7 atm, phi 0.270
-  H2(g)           -38.25    -41.46   -3.21  H2
-  H2O(g)           -1.44     -0.01    1.43  H2O	 Pressure   0.7 atm, phi 0.050
-  O2(g)            -6.67     -9.68   -3.01  O2
+  CH4(g)         -125.69   -128.63   -2.94  CH4
+  CO2(g)            1.77      0.17   -1.60  CO2	 Pressure 219.6 atm, phi 0.270
+  H2(g)           -38.32    -41.53   -3.21  H2
+  H2O(g)           -1.44     -0.01    1.43  H2O	 Pressure   0.9 atm, phi 0.041
+  O2(g)            -6.54     -9.55   -3.01  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -2384,73 +2405,74 @@ Reaction 1.
 
 -----------------------------------Gas phase-----------------------------------
 
-Total pressure: 277.37      atmospheres          (Peng-Robinson calculation)
+Total pressure: 277.89      atmospheres          (Peng-Robinson calculation)
     Gas volume:   1.00e+00 liters
   Molar volume:   4.45e-02 liters/mole
-   P * Vm / RT:  0.50490  (Compressibility Factor Z) 
+   P * Vm / RT:  0.50510  (Compressibility Factor Z) 
 
                                                         Moles in gas
                                             ----------------------------------
 Component         log P           P    phi     Initial       Final       Delta
 
-CO2(g)             2.44   2.766e+02  0.238   2.144e+01   2.239e+01   9.546e-01
-H2O(g)            -0.12   7.515e-01  0.050   7.044e-02   6.083e-02  -9.604e-03
+CO2(g)             2.44   2.768e+02  0.238   2.144e+01   2.240e+01   9.560e-01
+H2O(g)             0.05   1.127e+00  0.033   8.472e-02   9.124e-02   6.514e-03
 
 -----------------------------Solution composition------------------------------
 
 	Elements           Molality       Moles
 
-	C                 1.609e+00   1.607e+00
+	C                 1.607e+00   1.604e+00
 
 ----------------------------Description of solution----------------------------
 
                                        pH  =   3.023      Charge balance
-                                       pe  =  16.075      Adjusted to redox equilibrium
-      Specific Conductance (�S/cm,  25�C)  = 383
-                          Density (g/cm�)  =   1.02375
-                               Volume (L)  =   1.04480
+                                       pe  =  16.109      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm,  25°C)  = 384
+                          Density (g/cm³)  =   1.02376
+                               Volume (L)  =   1.04415
+                        Viscosity (mPa s)  =   0.88771
                         Activity of water  =   0.973
                  Ionic strength (mol/kgw)  =   9.794e-04
-                       Mass of water (kg)  =   9.989e-01
-                 Total alkalinity (eq/kg)  =   1.215e-09
-                       Total CO2 (mol/kg)  =   1.609e+00
-                         Temperature (�C)  =  25.00
-                           Pressure (atm)  = 277.37
+                       Mass of water (kg)  =   9.983e-01
+                 Total alkalinity (eq/kg)  =   1.216e-09
+                       Total CO2 (mol/kg)  =   1.607e+00
+                         Temperature (°C)  =  25.00
+                           Pressure (atm)  = 277.89
                   Electrical balance (eq)  =  -1.214e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  19
-                                  Total H  = 1.108908e+02
-                                  Total O  = 5.865883e+01
+                               Iterations  =  36 (137 overall)
+                                  Total H  = 1.108300e+02
+                                  Total O  = 5.862319e+01
 
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm�/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
    H+              9.794e-04   9.474e-04    -3.009    -3.023    -0.014      0.00
-   OH-             1.365e-11   1.318e-11   -10.865   -10.880    -0.015     -3.15
+   OH-             1.366e-11   1.319e-11   -10.865   -10.880    -0.015     -3.15
    H2O             5.551e+01   9.734e-01     1.744    -0.012     0.000     17.85
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -128.371  -128.371     0.000     35.80
-C(4)          1.609e+00
-   CO2             1.522e+00   1.523e+00     0.183     0.183     0.000     34.30
-   (CO2)2          4.255e-02   4.256e-02    -1.371    -1.371     0.000     68.61
-   HCO3-           9.794e-04   9.463e-04    -3.009    -3.024    -0.015     24.93
-   CO3-2           7.361e-11   6.415e-11   -10.133   -10.193    -0.060     -2.91
+   CH4             0.000e+00   0.000e+00  -128.646  -128.646     0.000     35.80
+C(4)          1.607e+00
+   CO2             1.521e+00   1.521e+00     0.182     0.182     0.000     34.30
+   (CO2)2          4.246e-02   4.247e-02    -1.372    -1.372     0.000     68.61
+   HCO3-           9.794e-04   9.463e-04    -3.009    -3.024    -0.015     24.89
+   CO3-2           7.261e-11   6.329e-11   -10.139   -10.199    -0.060     -1.70
 H(0)          0.000e+00
-   H2              0.000e+00   0.000e+00   -41.486   -41.486     0.000     28.48
-O(0)          4.148e-10
-   O2              2.074e-10   2.075e-10    -9.683    -9.683     0.000     30.02
+   H2              0.000e+00   0.000e+00   -41.555   -41.555     0.000     28.48
+O(0)          5.685e-10
+   O2              2.843e-10   2.843e-10    -9.546    -9.546     0.000     30.02
 
 ------------------------------Saturation indices-------------------------------
 
-  Phase               SI** log IAP   log K(298 K, 277 atm)
+  Phase               SI** log IAP   log K(298 K, 278 atm)
 
-  CH4(g)         -125.39   -128.37   -2.98  CH4
-  CO2(g)            1.82      0.18   -1.64  CO2	 Pressure 276.6 atm, phi 0.238
-  H2(g)           -38.25    -41.49   -3.24  H2
-  H2O(g)           -1.43     -0.01    1.42  H2O	 Pressure   0.8 atm, phi 0.050
-  O2(g)            -6.64     -9.68   -3.04  O2
+  CH4(g)         -125.67   -128.65   -2.98  CH4
+  CO2(g)            1.82      0.18   -1.64  CO2	 Pressure 276.8 atm, phi 0.238
+  H2(g)           -38.31    -41.55   -3.24  H2
+  H2O(g)           -1.43     -0.01    1.42  H2O	 Pressure   1.1 atm, phi 0.033
+  O2(g)            -6.51     -9.55   -3.04  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -2484,73 +2506,74 @@ Reaction 1.
 
 -----------------------------------Gas phase-----------------------------------
 
-Total pressure: 349.34      atmospheres          (Peng-Robinson calculation)
+Total pressure: 350.70      atmospheres          (Peng-Robinson calculation)
     Gas volume:   1.00e+00 liters
   Molar volume:   4.27e-02 liters/mole
-   P * Vm / RT:  0.61027  (Compressibility Factor Z) 
+   P * Vm / RT:  0.61139  (Compressibility Factor Z) 
 
                                                         Moles in gas
                                             ----------------------------------
 Component         log P           P    phi     Initial       Final       Delta
 
-CO2(g)             2.54   3.486e+02  0.215   2.239e+01   2.334e+01   9.508e-01
-H2O(g)            -0.10   7.907e-01  0.050   6.083e-02   5.296e-02  -7.875e-03
+CO2(g)             2.54   3.492e+02  0.215   2.240e+01   2.335e+01   9.518e-01
+H2O(g)             0.16   1.455e+00  0.027   9.124e-02   9.730e-02   6.064e-03
 
 -----------------------------Solution composition------------------------------
 
 	Elements           Molality       Moles
 
-	C                 1.658e+00   1.656e+00
+	C                 1.655e+00   1.652e+00
 
 ----------------------------Description of solution----------------------------
 
-                                       pH  =   3.001      Charge balance
-                                       pe  =  16.096      Adjusted to redox equilibrium
-      Specific Conductance (�S/cm,  25�C)  = 404
-                          Density (g/cm�)  =   1.02719
-                               Volume (L)  =   1.04355
+                                       pH  =   3.000      Charge balance
+                                       pe  =  16.130      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm,  25°C)  = 405
+                          Density (g/cm³)  =   1.02723
+                               Volume (L)  =   1.04258
+                        Viscosity (mPa s)  =   0.88747
                         Activity of water  =   0.973
                  Ionic strength (mol/kgw)  =   1.033e-03
-                       Mass of water (kg)  =   9.990e-01
-                 Total alkalinity (eq/kg)  =   1.215e-09
-                       Total CO2 (mol/kg)  =   1.658e+00
-                         Temperature (�C)  =  25.00
-                           Pressure (atm)  = 349.34
-                  Electrical balance (eq)  =  -1.213e-09
+                       Mass of water (kg)  =   9.982e-01
+                 Total alkalinity (eq/kg)  =   1.216e-09
+                       Total CO2 (mol/kg)  =   1.655e+00
+                         Temperature (°C)  =  25.00
+                           Pressure (atm)  = 350.70
+                  Electrical balance (eq)  =  -1.214e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  21
-                                  Total H  = 1.109065e+02
-                                  Total O  = 5.876506e+01
+                               Iterations  =  35 (136 overall)
+                                  Total H  = 1.108178e+02
+                                  Total O  = 5.871355e+01
 
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm�/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
-   H+              1.033e-03   9.988e-04    -2.986    -3.001    -0.015      0.00
-   OH-             1.372e-11   1.324e-11   -10.863   -10.878    -0.016     -2.93
-   H2O             5.551e+01   9.726e-01     1.744    -0.012     0.000     17.80
+   H+              1.033e-03   9.990e-04    -2.986    -3.000    -0.015      0.00
+   OH-             1.373e-11   1.325e-11   -10.862   -10.878    -0.016     -2.93
+   H2O             5.551e+01   9.726e-01     1.744    -0.012     0.000     17.79
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -128.393  -128.393     0.000     35.87
-C(4)          1.658e+00
-   CO2             1.566e+00   1.567e+00     0.195     0.195     0.000     34.27
-   (CO2)2          4.505e-02   4.506e-02    -1.346    -1.346     0.000     68.54
-   HCO3-           1.033e-03   9.976e-04    -2.986    -3.001    -0.015     25.00
-   CO3-2           7.956e-11   6.913e-11   -10.099   -10.160    -0.061     -2.35
+   CH4             0.000e+00   0.000e+00  -128.668  -128.668     0.000     35.87
+C(4)          1.655e+00
+   CO2             1.564e+00   1.565e+00     0.194     0.194     0.000     34.27
+   (CO2)2          4.492e-02   4.493e-02    -1.348    -1.347     0.000     68.54
+   HCO3-           1.033e-03   9.978e-04    -2.986    -3.001    -0.015     24.98
+   CO3-2           7.829e-11   6.803e-11   -10.106   -10.167    -0.061     -1.13
 H(0)          0.000e+00
-   H2              0.000e+00   0.000e+00   -41.519   -41.519     0.000     28.46
-O(0)          4.148e-10
-   O2              2.074e-10   2.074e-10    -9.683    -9.683     0.000     29.93
+   H2              0.000e+00   0.000e+00   -41.588   -41.588     0.000     28.46
+O(0)          5.686e-10
+   O2              2.843e-10   2.844e-10    -9.546    -9.546     0.000     29.93
 
 ------------------------------Saturation indices-------------------------------
 
-  Phase               SI** log IAP   log K(298 K, 349 atm)
+  Phase               SI** log IAP   log K(298 K, 351 atm)
 
-  CH4(g)         -125.37   -128.39   -3.02  CH4
-  CO2(g)            1.88      0.20   -1.68  CO2	 Pressure 348.6 atm, phi 0.215
-  H2(g)           -38.24    -41.52   -3.28  H2
-  H2O(g)           -1.40     -0.01    1.39  H2O	 Pressure   0.8 atm, phi 0.050
-  O2(g)            -6.61     -9.68   -3.08  O2
+  CH4(g)         -125.64   -128.67   -3.02  CH4
+  CO2(g)            1.88      0.19   -1.68  CO2	 Pressure 349.2 atm, phi 0.215
+  H2(g)           -38.31    -41.59   -3.28  H2
+  H2O(g)           -1.40     -0.01    1.39  H2O	 Pressure   1.5 atm, phi 0.027
+  O2(g)            -6.47     -9.55   -3.08  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -2584,73 +2607,74 @@ Reaction 1.
 
 -----------------------------------Gas phase-----------------------------------
 
-Total pressure: 439.98      atmospheres          (Peng-Robinson calculation)
+Total pressure: 442.66      atmospheres          (Peng-Robinson calculation)
     Gas volume:   1.00e+00 liters
-  Molar volume:   4.11e-02 liters/mole
-   P * Vm / RT:  0.73890  (Compressibility Factor Z) 
+  Molar volume:   4.10e-02 liters/mole
+   P * Vm / RT:  0.74155  (Compressibility Factor Z) 
 
                                                         Moles in gas
                                             ----------------------------------
 Component         log P           P    phi     Initial       Final       Delta
 
-CO2(g)             2.64   4.391e+02  0.200   2.334e+01   2.429e+01   9.475e-01
-H2O(g)            -0.07   8.428e-01  0.050   5.296e-02   4.662e-02  -6.335e-03
+CO2(g)             2.64   4.408e+02  0.199   2.335e+01   2.430e+01   9.482e-01
+H2O(g)             0.27   1.863e+00  0.023   9.730e-02   1.027e-01   5.386e-03
 
 -----------------------------Solution composition------------------------------
 
 	Elements           Molality       Moles
 
-	C                 1.710e+00   1.708e+00
+	C                 1.707e+00   1.704e+00
 
 ----------------------------Description of solution----------------------------
 
                                        pH  =   2.973      Charge balance
-                                       pe  =  16.121      Adjusted to redox equilibrium
-      Specific Conductance (�S/cm,  25�C)  = 431
-                          Density (g/cm�)  =   1.03139
-                               Volume (L)  =   1.04165
+                                       pe  =  16.156      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm,  25°C)  = 432
+                          Density (g/cm³)  =   1.03147
+                               Volume (L)  =   1.04040
+                        Viscosity (mPa s)  =   0.88743
                         Activity of water  =   0.972
-                 Ionic strength (mol/kgw)  =   1.101e-03
-                       Mass of water (kg)  =   9.991e-01
-                 Total alkalinity (eq/kg)  =   1.214e-09
-                       Total CO2 (mol/kg)  =   1.710e+00
-                         Temperature (�C)  =  25.00
-                           Pressure (atm)  = 439.98
-                  Electrical balance (eq)  =  -1.213e-09
+                 Ionic strength (mol/kgw)  =   1.102e-03
+                       Mass of water (kg)  =   9.981e-01
+                 Total alkalinity (eq/kg)  =   1.216e-09
+                       Total CO2 (mol/kg)  =   1.707e+00
+                         Temperature (°C)  =  25.00
+                           Pressure (atm)  = 442.66
+                  Electrical balance (eq)  =  -1.214e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  23
-                                  Total H  = 1.109192e+02
-                                  Total O  = 5.887637e+01
+                               Iterations  =  36 (137 overall)
+                                  Total H  = 1.108071e+02
+                                  Total O  = 5.881181e+01
 
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm�/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
-   H+              1.101e-03   1.064e-03    -2.958    -2.973    -0.015      0.00
-   OH-             1.383e-11   1.333e-11   -10.859   -10.875    -0.016     -2.66
-   H2O             5.551e+01   9.717e-01     1.744    -0.012     0.000     17.73
+   H+              1.102e-03   1.064e-03    -2.958    -2.973    -0.015      0.00
+   OH-             1.385e-11   1.335e-11   -10.858   -10.874    -0.016     -2.66
+   H2O             5.551e+01   9.718e-01     1.744    -0.012     0.000     17.73
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -128.423  -128.423     0.000     35.96
-C(4)          1.710e+00
-   CO2             1.613e+00   1.614e+00     0.208     0.208     0.000     34.23
-   (CO2)2          4.778e-02   4.779e-02    -1.321    -1.321     0.000     68.46
-   HCO3-           1.101e-03   1.062e-03    -2.958    -2.974    -0.016     25.07
-   CO3-2           8.742e-11   7.568e-11   -10.058   -10.121    -0.063     -1.67
+   CH4             0.000e+00   0.000e+00  -128.699  -128.699     0.000     35.96
+C(4)          1.707e+00
+   CO2             1.611e+00   1.611e+00     0.207     0.207     0.000     34.23
+   (CO2)2          4.764e-02   4.765e-02    -1.322    -1.322     0.000     68.46
+   HCO3-           1.102e-03   1.063e-03    -2.958    -2.974    -0.016     25.08
+   CO3-2           8.579e-11   7.426e-11   -10.067   -10.129    -0.063     -0.45
 H(0)          0.000e+00
-   H2              0.000e+00   0.000e+00   -41.561   -41.560     0.000     28.42
-O(0)          4.147e-10
-   O2              2.074e-10   2.074e-10    -9.683    -9.683     0.000     29.83
+   H2              0.000e+00   0.000e+00   -41.630   -41.630     0.000     28.42
+O(0)          5.686e-10
+   O2              2.843e-10   2.844e-10    -9.546    -9.546     0.000     29.83
 
 ------------------------------Saturation indices-------------------------------
 
-  Phase               SI** log IAP   log K(298 K, 440 atm)
+  Phase               SI** log IAP   log K(298 K, 443 atm)
 
-  CH4(g)         -125.34   -128.42   -3.08  CH4
-  CO2(g)            1.94      0.21   -1.73  CO2	 Pressure 439.1 atm, phi 0.200
-  H2(g)           -38.24    -41.56   -3.32  H2
-  H2O(g)           -1.38     -0.01    1.36  H2O	 Pressure   0.8 atm, phi 0.050
-  O2(g)            -6.56     -9.68   -3.12  O2
+  CH4(g)         -125.61   -128.70   -3.08  CH4
+  CO2(g)            1.94      0.21   -1.74  CO2	 Pressure 440.8 atm, phi 0.199
+  H2(g)           -38.31    -41.63   -3.32  H2
+  H2O(g)           -1.38     -0.01    1.36  H2O	 Pressure   1.9 atm, phi 0.023
+  O2(g)            -6.42     -9.55   -3.13  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -2684,73 +2708,74 @@ Reaction 1.
 
 -----------------------------------Gas phase-----------------------------------
 
-Total pressure: 554.19      atmospheres          (Peng-Robinson calculation)
+Total pressure: 558.75      atmospheres          (Peng-Robinson calculation)
     Gas volume:   1.00e+00 liters
-  Molar volume:   3.96e-02 liters/mole
-   P * Vm / RT:  0.89608  (Compressibility Factor Z) 
+  Molar volume:   3.95e-02 liters/mole
+   P * Vm / RT:  0.90094  (Compressibility Factor Z) 
 
                                                         Moles in gas
                                             ----------------------------------
 Component         log P           P    phi     Initial       Final       Delta
 
-CO2(g)             2.74   5.533e+02  0.191   2.429e+01   2.524e+01   9.450e-01
-H2O(g)            -0.04   9.130e-01  0.050   4.662e-02   4.165e-02  -4.977e-03
+CO2(g)             2.75   5.564e+02  0.191   2.430e+01   2.524e+01   9.455e-01
+H2O(g)             0.37   2.361e+00  0.019   1.027e-01   1.071e-01   4.442e-03
 
 -----------------------------Solution composition------------------------------
 
 	Elements           Molality       Moles
 
-	C                 1.765e+00   1.763e+00
+	C                 1.762e+00   1.759e+00
 
 ----------------------------Description of solution----------------------------
 
-                                       pH  =   2.941      Charge balance
-                                       pe  =  16.151      Adjusted to redox equilibrium
-      Specific Conductance (�S/cm,  25�C)  = 464
-                          Density (g/cm�)  =   1.03647
-                               Volume (L)  =   1.03897
+                                       pH  =   2.940      Charge balance
+                                       pe  =  16.186      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm,  25°C)  = 466
+                          Density (g/cm³)  =   1.03663
+                               Volume (L)  =   1.03747
+                        Viscosity (mPa s)  =   0.88778
                         Activity of water  =   0.971
-                 Ionic strength (mol/kgw)  =   1.188e-03
-                       Mass of water (kg)  =   9.992e-01
+                 Ionic strength (mol/kgw)  =   1.189e-03
+                       Mass of water (kg)  =   9.980e-01
                  Total alkalinity (eq/kg)  =   1.214e-09
-                       Total CO2 (mol/kg)  =   1.765e+00
-                         Temperature (�C)  =  25.00
-                           Pressure (atm)  = 554.19
-                  Electrical balance (eq)  =  -1.213e-09
+                       Total CO2 (mol/kg)  =   1.762e+00
+                         Temperature (°C)  =  25.00
+                           Pressure (atm)  = 558.75
+                  Electrical balance (eq)  =  -1.211e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  27
-                                  Total H  = 1.109291e+02
-                                  Total O  = 5.899133e+01
+                               Iterations  =  32 (133 overall)
+                                  Total H  = 1.107982e+02
+                                  Total O  = 5.891647e+01
 
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm�/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
-   H+              1.188e-03   1.146e-03    -2.925    -2.941    -0.016      0.00
-   OH-             1.399e-11   1.347e-11   -10.854   -10.871    -0.016     -2.34
-   H2O             5.551e+01   9.708e-01     1.744    -0.013     0.000     17.65
+   H+              1.189e-03   1.147e-03    -2.925    -2.940    -0.016      0.00
+   OH-             1.403e-11   1.350e-11   -10.853   -10.870    -0.016     -2.33
+   H2O             5.551e+01   9.709e-01     1.744    -0.013     0.000     17.64
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -128.464  -128.464     0.000     36.06
-C(4)          1.765e+00
-   CO2             1.662e+00   1.663e+00     0.221     0.221     0.000     34.18
-   (CO2)2          5.072e-02   5.074e-02    -1.295    -1.295     0.000     68.36
-   HCO3-           1.188e-03   1.145e-03    -2.925    -2.941    -0.016     25.16
-   CO3-2           9.788e-11   8.435e-11   -10.009   -10.074    -0.065     -0.86
+   CH4             0.000e+00   0.000e+00  -128.741  -128.741     0.000     36.07
+C(4)          1.762e+00
+   CO2             1.660e+00   1.660e+00     0.220     0.220     0.000     34.18
+   (CO2)2          5.057e-02   5.059e-02    -1.296    -1.296     0.000     68.35
+   HCO3-           1.189e-03   1.146e-03    -2.925    -2.941    -0.016     25.21
+   CO3-2           9.577e-11   8.253e-11   -10.019   -10.083    -0.065      0.35
 H(0)          0.000e+00
-   H2              0.000e+00   0.000e+00   -41.613   -41.613     0.000     28.38
-O(0)          4.147e-10
-   O2              2.073e-10   2.074e-10    -9.683    -9.683     0.000     29.70
+   H2              0.000e+00   0.000e+00   -41.683   -41.683     0.000     28.38
+O(0)          5.687e-10
+   O2              2.843e-10   2.844e-10    -9.546    -9.546     0.000     29.70
 
 ------------------------------Saturation indices-------------------------------
 
-  Phase               SI** log IAP   log K(298 K, 554 atm)
+  Phase               SI** log IAP   log K(298 K, 559 atm)
 
-  CH4(g)         -125.31   -128.46   -3.16  CH4
-  CO2(g)            2.02      0.22   -1.80  CO2	 Pressure 553.3 atm, phi 0.191
-  H2(g)           -38.23    -41.61   -3.38  H2
-  H2O(g)           -1.34     -0.01    1.33  H2O	 Pressure   0.9 atm, phi 0.050
-  O2(g)            -6.50     -9.68   -3.18  O2
+  CH4(g)         -125.58   -128.74   -3.16  CH4
+  CO2(g)            2.03      0.22   -1.81  CO2	 Pressure 556.4 atm, phi 0.191
+  H2(g)           -38.30    -41.68   -3.38  H2
+  H2O(g)           -1.34     -0.01    1.33  H2O	 Pressure   2.4 atm, phi 0.019
+  O2(g)            -6.36     -9.55   -3.19  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -2822,16 +2847,15 @@ H2O(g)            -0.92   1.216e-01  0.998   0.000e+00   4.591e-03   4.591e-03
 
                                        pH  =   6.632      Charge balance
                                        pe  =   9.262      Adjusted to redox equilibrium
-      Specific Conductance (�S/cm,  50�C)  = 0
-                          Density (g/cm�)  =   0.98799
+      Specific Conductance (µS/cm,  50°C)  = 0
+                          Density (g/cm³)  =   0.98799
                                Volume (L)  =   1.01207
+                        Viscosity (mPa s)  =   0.54650
                         Activity of water  =   1.000
                  Ionic strength (mol/kgw)  =   2.341e-07
                        Mass of water (kg)  =   9.999e-01
                  Total alkalinity (eq/kg)  =   1.217e-09
-                    Total carbon (mol/kg)  =   0.000e+00
-                       Total CO2 (mol/kg)  =   0.000e+00
-                         Temperature (�C)  =  50.00
+                         Temperature (°C)  =  50.00
                            Pressure (atm)  =  0.12
                   Electrical balance (eq)  =  -1.217e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.26
@@ -2842,7 +2866,7 @@ H2O(g)            -0.92   1.216e-01  0.998   0.000e+00   4.591e-03   4.591e-03
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm�/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
    OH-             2.347e-07   2.346e-07    -6.629    -6.630    -0.000     -3.83
    H+              2.335e-07   2.334e-07    -6.632    -6.632    -0.000      0.00
@@ -2895,62 +2919,63 @@ Total pressure: 17.11      atmospheres          (Peng-Robinson calculation)
                                             ----------------------------------
 Component         log P           P    phi     Initial       Final       Delta
 
-CO2(g)             1.23   1.697e+01  0.928   0.000e+00   6.931e-01   6.931e-01
+CO2(g)             1.23   1.697e+01  0.928   0.000e+00   6.930e-01   6.930e-01
 H2O(g)            -0.85   1.400e-01  0.872   4.591e-03   5.717e-03   1.126e-03
 
 -----------------------------Solution composition------------------------------
 
 	Elements           Molality       Moles
 
-	C                 3.070e-01   3.069e-01
+	C                 3.070e-01   3.070e-01
 
 ----------------------------Description of solution----------------------------
 
                                        pH  =   3.402      Charge balance
-                                       pe  =  12.493      Adjusted to redox equilibrium
-      Specific Conductance (�S/cm,  50�C)  = 217
-                          Density (g/cm�)  =   0.99137
+                                       pe  =  12.494      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm,  50°C)  = 207
+                          Density (g/cm³)  =   0.99137
                                Volume (L)  =   1.02222
+                        Viscosity (mPa s)  =   0.54697
                         Activity of water  =   0.995
                  Ionic strength (mol/kgw)  =   4.059e-04
                        Mass of water (kg)  =   9.999e-01
                  Total alkalinity (eq/kg)  =   1.216e-09
                        Total CO2 (mol/kg)  =   3.070e-01
-                         Temperature (�C)  =  50.00
+                         Temperature (°C)  =  50.00
                            Pressure (atm)  = 17.11
                   Electrical balance (eq)  =  -1.216e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
                                Iterations  =  34
                                   Total H  = 1.110010e+02
-                                  Total O  = 5.611439e+01
+                                  Total O  = 5.611440e+01
 
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm�/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
    H+              4.059e-04   3.965e-04    -3.392    -3.402    -0.010      0.00
    OH-             1.426e-10   1.392e-10    -9.846    -9.856    -0.011     -3.83
    H2O             5.551e+01   9.948e-01     1.744    -0.002     0.000     18.22
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -106.537  -106.537     0.000     37.34
+   CH4             0.000e+00   0.000e+00  -106.546  -106.546     0.000     37.34
 C(4)          3.070e-01
    CO2             2.998e-01   2.998e-01    -0.523    -0.523     0.000     35.64
    (CO2)2          3.375e-03   3.375e-03    -2.472    -2.472     0.000     71.28
-   HCO3-           4.059e-04   3.963e-04    -3.392    -3.402    -0.010     25.71
-   CO3-2           7.500e-11   6.816e-11   -10.125   -10.166    -0.042     -5.20
-H(0)          1.795e-35
-   H2              8.977e-36   8.978e-36   -35.047   -35.047     0.000     28.58
-O(0)          2.755e-15
-   O2              1.378e-15   1.378e-15   -14.861   -14.861     0.000     31.89
+   HCO3-           4.059e-04   3.963e-04    -3.392    -3.402    -0.010     25.63
+   CO3-2           7.490e-11   6.807e-11   -10.126   -10.167    -0.042     -3.03
+H(0)          1.787e-35
+   H2              8.933e-36   8.934e-36   -35.049   -35.049     0.000     28.58
+O(0)          2.783e-15
+   O2              1.391e-15   1.391e-15   -14.857   -14.857     0.000     31.89
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(323 K,  17 atm)
 
-  CH4(g)         -103.57   -106.54   -2.97  CH4
+  CH4(g)         -103.58   -106.55   -2.97  CH4
   CO2(g)            1.20     -0.52   -1.72  CO2	 Pressure  17.0 atm, phi 0.928
-  H2(g)           -31.90    -35.05   -3.14  H2
+  H2(g)           -31.91    -35.05   -3.14  H2
   H2O(g)           -0.91     -0.00    0.91  H2O	 Pressure   0.1 atm, phi 0.872
   O2(g)           -11.82    -14.86   -3.04  O2
 
@@ -2989,64 +3014,65 @@ Total pressure: 32.84      atmospheres          (Peng-Robinson calculation)
                                             ----------------------------------
 Component         log P           P    phi     Initial       Final       Delta
 
-CO2(g)             1.51   3.268e+01  0.864   6.931e-01   1.452e+00   7.592e-01
+CO2(g)             1.51   3.268e+01  0.864   6.930e-01   1.452e+00   7.592e-01
 H2O(g)            -0.79   1.615e-01  0.761   5.717e-03   7.178e-03   1.461e-03
 
 -----------------------------Solution composition------------------------------
 
 	Elements           Molality       Moles
 
-	C                 5.478e-01   5.477e-01
+	C                 5.478e-01   5.478e-01
 
 ----------------------------Description of solution----------------------------
 
                                        pH  =   3.277      Charge balance
-                                       pe  =  12.744      Adjusted to redox equilibrium
-      Specific Conductance (�S/cm,  50�C)  = 290
-                          Density (g/cm�)  =   0.99409
+                                       pe  =   2.576      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm,  50°C)  = 277
+                          Density (g/cm³)  =   0.99409
                                Volume (L)  =   1.03007
+                        Viscosity (mPa s)  =   0.54733
                         Activity of water  =   0.991
                  Ionic strength (mol/kgw)  =   5.432e-04
                        Mass of water (kg)  =   9.999e-01
                  Total alkalinity (eq/kg)  =   1.216e-09
                        Total CO2 (mol/kg)  =   5.478e-01
-                         Temperature (�C)  =  50.00
+                         Temperature (°C)  =  50.00
                            Pressure (atm)  = 32.84
                   Electrical balance (eq)  =  -1.216e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  28
+                               Iterations  =  38
                                   Total H  = 1.109981e+02
-                                  Total O  = 5.659453e+01
+                                  Total O  = 5.659456e+01
 
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm�/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
    H+              5.432e-04   5.288e-04    -3.265    -3.277    -0.012      0.00
    OH-             1.083e-10   1.053e-10    -9.965    -9.978    -0.012     -3.84
    H2O             5.551e+01   9.909e-01     1.744    -0.004     0.000     18.21
-C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -107.306  -107.306     0.000     37.35
+C(-4)         1.084e-26
+   CH4             1.084e-26   1.084e-26   -25.965   -25.965     0.000     37.35
 C(4)          5.478e-01
    CO2             5.265e-01   5.265e-01    -0.279    -0.279     0.000     35.62
    (CO2)2          1.041e-02   1.041e-02    -1.983    -1.983     0.000     71.25
-   HCO3-           5.432e-04   5.284e-04    -3.265    -3.277    -0.012     25.73
-   CO3-2           7.746e-11   6.940e-11   -10.111   -10.159    -0.048     -5.04
-H(0)          9.886e-36
-   H2              4.943e-36   4.944e-36   -35.306   -35.306     0.000     28.57
-O(0)          8.738e-15
-   O2              4.369e-15   4.369e-15   -14.360   -14.360     0.000     31.85
+   HCO3-           5.432e-04   5.285e-04    -3.265    -3.277    -0.012     25.66
+   CO3-2           7.725e-11   6.921e-11   -10.112   -10.160    -0.048     -2.85
+H(0)          2.140e-15
+   H2              1.070e-15   1.070e-15   -14.971   -14.971     0.000     28.57
+O(0)          0.000e+00
+   O2              0.000e+00   0.000e+00   -55.030   -55.030     0.000     31.85
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(323 K,  33 atm)
 
-  CH4(g)         -104.33   -107.31   -2.98  CH4
+  CH4(g)          -22.99    -25.96   -2.98  CH4
   CO2(g)            1.45     -0.28   -1.73  CO2	 Pressure  32.7 atm, phi 0.864
-  H2(g)           -32.15    -35.31   -3.15  H2
+  H2(g)           -11.82    -14.97   -3.15  H2
   H2O(g)           -0.91     -0.00    0.91  H2O	 Pressure   0.2 atm, phi 0.761
-  O2(g)           -11.31    -14.36   -3.05  O2
+  O2(g)           -51.98    -55.03   -3.05  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -3090,57 +3116,58 @@ H2O(g)            -0.73   1.861e-01  0.665   7.178e-03   9.044e-03   1.866e-03
 
 	Elements           Molality       Moles
 
-	C                 7.286e-01   7.284e-01
+	C                 7.286e-01   7.285e-01
 
 ----------------------------Description of solution----------------------------
 
                                        pH  =   3.215      Charge balance
-                                       pe  =  12.881      Adjusted to redox equilibrium
-      Specific Conductance (�S/cm,  50�C)  = 335
-                          Density (g/cm�)  =   0.99620
-                               Volume (L)  =   1.03583
+                                       pe  =   2.255      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm,  50°C)  = 320
+                          Density (g/cm³)  =   0.99620
+                               Volume (L)  =   1.03584
+                        Viscosity (mPa s)  =   0.54764
                         Activity of water  =   0.988
                  Ionic strength (mol/kgw)  =   6.276e-04
                        Mass of water (kg)  =   9.998e-01
                  Total alkalinity (eq/kg)  =   1.216e-09
                        Total CO2 (mol/kg)  =   7.286e-01
-                         Temperature (�C)  =  50.00
+                         Temperature (°C)  =  50.00
                            Pressure (atm)  = 46.93
                   Electrical balance (eq)  =  -1.216e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  26
+                               Iterations  =  25
                                   Total H  = 1.109943e+02
-                                  Total O  = 5.695404e+01
+                                  Total O  = 5.695410e+01
 
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm�/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
    H+              6.276e-04   6.099e-04    -3.202    -3.215    -0.012      0.00
-   OH-             9.491e-11   9.211e-11   -10.023   -10.036    -0.013     -3.86
+   OH-             9.490e-11   9.211e-11   -10.023   -10.036    -0.013     -3.86
    H2O             5.551e+01   9.879e-01     1.744    -0.005     0.000     18.20
-C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -107.795  -107.795     0.000     37.36
+C(-4)         1.625e-23
+   CH4             1.625e-23   1.625e-23   -22.789   -22.789     0.000     37.36
 C(4)          7.286e-01
    CO2             6.920e-01   6.921e-01    -0.160    -0.160     0.000     35.61
    (CO2)2          1.798e-02   1.798e-02    -1.745    -1.745     0.000     71.22
-   HCO3-           6.276e-04   6.094e-04    -3.202    -3.215    -0.013     25.75
-   CO3-2           7.933e-11   7.052e-11   -10.101   -10.152    -0.051     -4.90
-H(0)          6.890e-36
-   H2              3.445e-36   3.445e-36   -35.463   -35.463     0.000     28.57
-O(0)          1.739e-14
-   O2              8.695e-15   8.696e-15   -14.061   -14.061     0.000     31.82
+   HCO3-           6.276e-04   6.094e-04    -3.202    -3.215    -0.013     25.69
+   CO3-2           7.902e-11   7.024e-11   -10.102   -10.153    -0.051     -2.70
+H(0)          1.229e-14
+   H2              6.145e-15   6.146e-15   -14.211   -14.211     0.000     28.57
+O(0)          0.000e+00
+   O2              0.000e+00   0.000e+00   -56.563   -56.563     0.000     31.82
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(323 K,  47 atm)
 
-  CH4(g)         -104.81   -107.79   -2.99  CH4
+  CH4(g)          -19.80    -22.79   -2.99  CH4
   CO2(g)            1.58     -0.16   -1.74  CO2	 Pressure  46.7 atm, phi 0.809
-  H2(g)           -32.30    -35.46   -3.16  H2
+  H2(g)           -11.05    -14.21   -3.16  H2
   H2O(g)           -0.91     -0.01    0.90  H2O	 Pressure   0.2 atm, phi 0.665
-  O2(g)           -11.01    -14.06   -3.05  O2
+  O2(g)           -53.51    -56.56   -3.05  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -3171,7 +3198,7 @@ Reaction 1.
 Total pressure: 59.15      atmospheres          (Peng-Robinson calculation)
     Gas volume:   1.00e+00 liters
   Molar volume:   3.17e-01 liters/mole
-   P * Vm / RT:  0.70756  (Compressibility Factor Z) 
+   P * Vm / RT:  0.70757  (Compressibility Factor Z) 
 
                                                         Moles in gas
                                             ----------------------------------
@@ -3184,57 +3211,58 @@ H2O(g)            -0.67   2.136e-01  0.583   9.044e-03   1.139e-02   2.342e-03
 
 	Elements           Molality       Moles
 
-	C                 8.589e-01   8.587e-01
+	C                 8.589e-01   8.588e-01
 
 ----------------------------Description of solution----------------------------
 
                                        pH  =   3.178      Charge balance
-                                       pe  =  12.906      Adjusted to redox equilibrium
-      Specific Conductance (�S/cm,  50�C)  = 364
-                          Density (g/cm�)  =   0.99780
+                                       pe  =   2.294      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm,  50°C)  = 348
+                          Density (g/cm³)  =   0.99780
                                Volume (L)  =   1.03988
+                        Viscosity (mPa s)  =   0.54790
                         Activity of water  =   0.986
                  Ionic strength (mol/kgw)  =   6.831e-04
                        Mass of water (kg)  =   9.998e-01
                  Total alkalinity (eq/kg)  =   1.216e-09
                        Total CO2 (mol/kg)  =   8.589e-01
-                         Temperature (�C)  =  50.00
+                         Temperature (°C)  =  50.00
                            Pressure (atm)  = 59.15
-                  Electrical balance (eq)  =  -1.215e-09
+                  Electrical balance (eq)  =  -1.216e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  21
+                               Iterations  =  22
                                   Total H  = 1.109897e+02
-                                  Total O  = 5.721227e+01
+                                  Total O  = 5.721235e+01
 
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm�/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
    H+              6.831e-04   6.631e-04    -3.166    -3.178    -0.013      0.00
-   OH-             8.811e-11   8.541e-11   -10.055   -10.068    -0.014     -3.87
+   OH-             8.811e-11   8.541e-11   -10.055   -10.069    -0.014     -3.87
    H2O             5.551e+01   9.858e-01     1.744    -0.006     0.000     18.19
-C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -107.645  -107.645     0.000     37.37
+C(-4)         1.791e-23
+   CH4             1.791e-23   1.791e-23   -22.747   -22.747     0.000     37.37
 C(4)          8.589e-01
    CO2             8.091e-01   8.092e-01    -0.092    -0.092     0.000     35.60
    (CO2)2          2.458e-02   2.458e-02    -1.609    -1.609     0.000     71.19
-   HCO3-           6.831e-04   6.625e-04    -3.166    -3.179    -0.013     25.77
-   CO3-2           8.082e-11   7.150e-11   -10.092   -10.146    -0.053     -4.78
-H(0)          7.152e-36
-   H2              3.576e-36   3.576e-36   -35.447   -35.447     0.000     28.56
-O(0)          1.569e-14
-   O2              7.844e-15   7.845e-15   -14.105   -14.105     0.000     31.79
+   HCO3-           6.831e-04   6.625e-04    -3.166    -3.179    -0.013     25.71
+   CO3-2           8.042e-11   7.115e-11   -10.095   -10.148    -0.053     -2.57
+H(0)          1.199e-14
+   H2              5.996e-15   5.997e-15   -14.222   -14.222     0.000     28.56
+O(0)          0.000e+00
+   O2              0.000e+00   0.000e+00   -56.554   -56.554     0.000     31.79
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(323 K,  59 atm)
 
-  CH4(g)         -104.65   -107.64   -2.99  CH4
+  CH4(g)          -19.75    -22.75   -2.99  CH4
   CO2(g)            1.65     -0.09   -1.74  CO2	 Pressure  58.9 atm, phi 0.763
-  H2(g)           -32.28    -35.45   -3.16  H2
+  H2(g)           -11.06    -14.22   -3.16  H2
   H2O(g)           -0.90     -0.01    0.90  H2O	 Pressure   0.2 atm, phi 0.583
-  O2(g)           -11.05    -14.11   -3.06  O2
+  O2(g)           -53.49    -56.55   -3.06  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -3265,70 +3293,71 @@ Reaction 1.
 Total pressure: 69.44      atmospheres          (Peng-Robinson calculation)
     Gas volume:   1.00e+00 liters
   Molar volume:   2.46e-01 liters/mole
-   P * Vm / RT:  0.64427  (Compressibility Factor Z) 
+   P * Vm / RT:  0.64428  (Compressibility Factor Z) 
 
                                                         Moles in gas
                                             ----------------------------------
 Component         log P           P    phi     Initial       Final       Delta
 
 CO2(g)             1.84   6.920e+01  0.724   3.141e+00   4.050e+00   9.089e-01
-H2O(g)            -0.61   2.437e-01  0.514   1.139e-02   1.427e-02   2.882e-03
+H2O(g)            -0.61   2.437e-01  0.514   1.139e-02   1.427e-02   2.881e-03
 
 -----------------------------Solution composition------------------------------
 
 	Elements           Molality       Moles
 
-	C                 9.500e-01   9.498e-01
+	C                 9.501e-01   9.498e-01
 
 ----------------------------Description of solution----------------------------
 
                                        pH  =   3.156      Charge balance
-                                       pe  =  12.978      Adjusted to redox equilibrium
-      Specific Conductance (�S/cm,  50�C)  = 384
-                          Density (g/cm�)  =   0.99898
-                               Volume (L)  =   1.04260
+                                       pe  =   2.084      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm,  50°C)  = 367
+                          Density (g/cm³)  =   0.99898
+                               Volume (L)  =   1.04261
+                        Viscosity (mPa s)  =   0.54812
                         Activity of water  =   0.984
-                 Ionic strength (mol/kgw)  =   7.202e-04
+                 Ionic strength (mol/kgw)  =   7.203e-04
                        Mass of water (kg)  =   9.997e-01
                  Total alkalinity (eq/kg)  =   1.216e-09
-                       Total CO2 (mol/kg)  =   9.500e-01
-                         Temperature (�C)  =  50.00
+                       Total CO2 (mol/kg)  =   9.501e-01
+                         Temperature (°C)  =  50.00
                            Pressure (atm)  = 69.44
                   Electrical balance (eq)  =  -1.216e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
                                Iterations  =  25
                                   Total H  = 1.109839e+02
-                                  Total O  = 5.739150e+01
+                                  Total O  = 5.739160e+01
 
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm�/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
-   H+              7.202e-04   6.986e-04    -3.143    -3.156    -0.013      0.00
-   OH-             8.429e-11   8.164e-11   -10.074   -10.088    -0.014     -3.88
+   H+              7.203e-04   6.987e-04    -3.142    -3.156    -0.013      0.00
+   OH-             8.428e-11   8.163e-11   -10.074   -10.088    -0.014     -3.88
    H2O             5.551e+01   9.843e-01     1.744    -0.007     0.000     18.18
-C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -108.000  -107.999     0.000     37.37
-C(4)          9.500e-01
-   CO2             8.898e-01   8.900e-01    -0.051    -0.051     0.000     35.58
+C(-4)         1.408e-21
+   CH4             1.408e-21   1.408e-21   -20.851   -20.851     0.000     37.37
+C(4)          9.501e-01
+   CO2             8.899e-01   8.900e-01    -0.051    -0.051     0.000     35.58
    (CO2)2          2.973e-02   2.974e-02    -1.527    -1.527     0.000     71.17
-   HCO3-           7.202e-04   6.980e-04    -3.143    -3.156    -0.014     25.78
-   CO3-2           8.201e-11   7.233e-11   -10.086   -10.141    -0.055     -4.68
-H(0)          5.648e-36
-   H2              2.824e-36   2.824e-36   -35.549   -35.549     0.000     28.55
-O(0)          2.457e-14
-   O2              1.229e-14   1.229e-14   -13.911   -13.910     0.000     31.77
+   HCO3-           7.203e-04   6.980e-04    -3.142    -3.156    -0.014     25.73
+   CO3-2           8.154e-11   7.191e-11   -10.089   -10.143    -0.055     -2.47
+H(0)          3.459e-14
+   H2              1.729e-14   1.730e-14   -13.762   -13.762     0.000     28.55
+O(0)          0.000e+00
+   O2              0.000e+00   0.000e+00   -57.485   -57.485     0.000     31.77
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(323 K,  69 atm)
 
-  CH4(g)         -105.00   -108.00   -3.00  CH4
+  CH4(g)          -17.85    -20.85   -3.00  CH4
   CO2(g)            1.70     -0.05   -1.75  CO2	 Pressure  69.2 atm, phi 0.724
-  H2(g)           -32.38    -35.55   -3.17  H2
+  H2(g)           -10.59    -13.76   -3.17  H2
   H2O(g)           -0.90     -0.01    0.90  H2O	 Pressure   0.2 atm, phi 0.514
-  O2(g)           -10.84    -13.91   -3.07  O2
+  O2(g)           -54.42    -57.48   -3.07  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -3377,52 +3406,53 @@ H2O(g)            -0.56   2.762e-01  0.456   1.427e-02   1.774e-02   3.477e-03
 ----------------------------Description of solution----------------------------
 
                                        pH  =   3.141      Charge balance
-                                       pe  =  12.976      Adjusted to redox equilibrium
-      Specific Conductance (�S/cm,  50�C)  = 397
-                          Density (g/cm�)  =   0.99985
+                                       pe  =   1.995      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm,  50°C)  = 380
+                          Density (g/cm³)  =   0.99985
                                Volume (L)  =   1.04438
+                        Viscosity (mPa s)  =   0.54830
                         Activity of water  =   0.983
-                 Ionic strength (mol/kgw)  =   7.454e-04
+                 Ionic strength (mol/kgw)  =   7.455e-04
                        Mass of water (kg)  =   9.997e-01
-                 Total alkalinity (eq/kg)  =   1.216e-09
+                 Total alkalinity (eq/kg)  =   1.220e-09
                        Total CO2 (mol/kg)  =   1.013e+00
-                         Temperature (�C)  =  50.00
+                         Temperature (°C)  =  50.00
                            Pressure (atm)  = 77.91
-                  Electrical balance (eq)  =  -1.215e-09
+                  Electrical balance (eq)  =  -1.220e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  28
+                               Iterations  =  23
                                   Total H  = 1.109769e+02
-                                  Total O  = 5.751280e+01
+                                  Total O  = 5.751290e+01
 
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm�/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
-   H+              7.454e-04   7.227e-04    -3.128    -3.141    -0.013      0.00
-   OH-             8.202e-11   7.940e-11   -10.086   -10.100    -0.014     -3.89
+   H+              7.455e-04   7.228e-04    -3.128    -3.141    -0.013      0.00
+   OH-             8.201e-11   7.939e-11   -10.086   -10.100    -0.014     -3.89
    H2O             5.551e+01   9.833e-01     1.744    -0.007     0.000     18.17
-C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -107.847  -107.847     0.000     37.38
+C(-4)         1.000e-20
+   CH4             1.000e-20   1.000e-20   -20.000   -20.000     0.000     37.38
 C(4)          1.013e+00
-   CO2             9.447e-01   9.449e-01    -0.025    -0.025     0.000     35.58
+   CO2             9.448e-01   9.449e-01    -0.025    -0.025     0.000     35.58
    (CO2)2          3.351e-02   3.352e-02    -1.475    -1.475     0.000     71.15
-   HCO3-           7.454e-04   7.220e-04    -3.128    -3.141    -0.014     25.80
-   CO3-2           8.296e-11   7.302e-11   -10.081   -10.137    -0.055     -4.60
-H(0)          6.034e-36
-   H2              3.017e-36   3.017e-36   -35.520   -35.520     0.000     28.55
-O(0)          2.113e-14
-   O2              1.056e-14   1.057e-14   -13.976   -13.976     0.000     31.75
+   HCO3-           7.455e-04   7.221e-04    -3.128    -3.141    -0.014     25.74
+   CO3-2           8.242e-11   7.255e-11   -10.084   -10.139    -0.055     -2.38
+H(0)          5.526e-14
+   H2              2.763e-14   2.763e-14   -13.559   -13.559     0.000     28.55
+O(0)          0.000e+00
+   O2              0.000e+00   0.000e+00   -57.900   -57.900     0.000     31.75
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(323 K,  78 atm)
 
-  CH4(g)         -104.84   -107.85   -3.01  CH4
+  CH4(g)          -16.99    -20.00   -3.01  CH4
   CO2(g)            1.73     -0.02   -1.76  CO2	 Pressure  77.6 atm, phi 0.693
-  H2(g)           -32.35    -35.52   -3.17  H2
+  H2(g)           -10.39    -13.56   -3.17  H2
   H2O(g)           -0.90     -0.01    0.89  H2O	 Pressure   0.3 atm, phi 0.456
-  O2(g)           -10.91    -13.98   -3.07  O2
+  O2(g)           -54.83    -57.90   -3.07  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -3471,52 +3501,53 @@ H2O(g)            -0.51   3.107e-01  0.407   1.774e-02   2.186e-02   4.119e-03
 ----------------------------Description of solution----------------------------
 
                                        pH  =   3.131      Charge balance
-                                       pe  =  13.030      Adjusted to redox equilibrium
-      Specific Conductance (�S/cm,  50�C)  = 406
-                          Density (g/cm�)  =   1.00049
+                                       pe  =   1.992      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm,  50°C)  = 389
+                          Density (g/cm³)  =   1.00049
                                Volume (L)  =   1.04551
+                        Viscosity (mPa s)  =   0.54845
                         Activity of water  =   0.983
                  Ionic strength (mol/kgw)  =   7.627e-04
                        Mass of water (kg)  =   9.996e-01
-                 Total alkalinity (eq/kg)  =   1.216e-09
+                 Total alkalinity (eq/kg)  =   1.220e-09
                        Total CO2 (mol/kg)  =   1.055e+00
-                         Temperature (�C)  =  50.00
+                         Temperature (°C)  =  50.00
                            Pressure (atm)  = 84.81
-                  Electrical balance (eq)  =  -1.216e-09
+                  Electrical balance (eq)  =  -1.220e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
                                Iterations  =  31
                                   Total H  = 1.109687e+02
-                                  Total O  = 5.759373e+01
+                                  Total O  = 5.759384e+01
 
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm�/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
-   H+              7.627e-04   7.392e-04    -3.118    -3.131    -0.014      0.00
-   OH-             8.062e-11   7.802e-11   -10.094   -10.108    -0.014     -3.90
+   H+              7.627e-04   7.393e-04    -3.118    -3.131    -0.014      0.00
+   OH-             8.061e-11   7.801e-11   -10.094   -10.108    -0.014     -3.90
    H2O             5.551e+01   9.827e-01     1.744    -0.008     0.000     18.17
-C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -108.185  -108.185     0.000     37.38
+C(-4)         1.303e-20
+   CH4             1.303e-20   1.303e-20   -19.885   -19.885     0.000     37.38
 C(4)          1.055e+00
-   CO2             9.819e-01   9.821e-01    -0.008    -0.008     0.000     35.57
+   CO2             9.820e-01   9.821e-01    -0.008    -0.008     0.000     35.57
    (CO2)2          3.620e-02   3.621e-02    -1.441    -1.441     0.000     71.14
-   HCO3-           7.627e-04   7.385e-04    -3.118    -3.132    -0.014     25.81
-   CO3-2           8.372e-11   7.359e-11   -10.077   -10.133    -0.056     -4.54
-H(0)          4.893e-36
-   H2              2.446e-36   2.447e-36   -35.611   -35.611     0.000     28.55
-O(0)          3.166e-14
-   O2              1.583e-14   1.583e-14   -13.801   -13.801     0.000     31.74
+   HCO3-           7.627e-04   7.385e-04    -3.118    -3.132    -0.014     25.76
+   CO3-2           8.312e-11   7.306e-11   -10.080   -10.136    -0.056     -2.31
+H(0)          5.816e-14
+   H2              2.908e-14   2.909e-14   -13.536   -13.536     0.000     28.55
+O(0)          0.000e+00
+   O2              0.000e+00   0.000e+00   -57.951   -57.951     0.000     31.74
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(323 K,  85 atm)
 
-  CH4(g)         -105.17   -108.19   -3.01  CH4
+  CH4(g)          -16.87    -19.89   -3.01  CH4
   CO2(g)            1.75     -0.01   -1.76  CO2	 Pressure  84.5 atm, phi 0.668
-  H2(g)           -32.44    -35.61   -3.18  H2
+  H2(g)           -10.36    -13.54   -3.18  H2
   H2O(g)           -0.90     -0.01    0.89  H2O	 Pressure   0.3 atm, phi 0.407
-  O2(g)           -10.73    -13.80   -3.07  O2
+  O2(g)           -54.88    -57.95   -3.07  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -3565,52 +3596,53 @@ H2O(g)            -0.46   3.475e-01  0.365   2.186e-02   2.666e-02   4.799e-03
 ----------------------------Description of solution----------------------------
 
                                        pH  =   3.124      Charge balance
-                                       pe  =  12.995      Adjusted to redox equilibrium
-      Specific Conductance (�S/cm,  50�C)  = 412
-                          Density (g/cm�)  =   1.00097
+                                       pe  =   2.495      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm,  50°C)  = 395
+                          Density (g/cm³)  =   1.00098
                                Volume (L)  =   1.04621
+                        Viscosity (mPa s)  =   0.54857
                         Activity of water  =   0.982
                  Ionic strength (mol/kgw)  =   7.749e-04
                        Mass of water (kg)  =   9.995e-01
-                 Total alkalinity (eq/kg)  =   1.216e-09
+                 Total alkalinity (eq/kg)  =   1.220e-09
                        Total CO2 (mol/kg)  =   1.085e+00
-                         Temperature (�C)  =  50.00
+                         Temperature (°C)  =  50.00
                            Pressure (atm)  = 90.49
-                  Electrical balance (eq)  =  -1.215e-09
+                  Electrical balance (eq)  =  -1.220e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
                                Iterations  =  34
                                   Total H  = 1.109591e+02
-                                  Total O  = 5.764778e+01
+                                  Total O  = 5.764790e+01
 
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm�/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
    H+              7.749e-04   7.509e-04    -3.111    -3.124    -0.014      0.00
-   OH-             7.973e-11   7.714e-11   -10.098   -10.113    -0.014     -3.90
+   OH-             7.972e-11   7.713e-11   -10.098   -10.113    -0.014     -3.90
    H2O             5.551e+01   9.822e-01     1.744    -0.008     0.000     18.16
-C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -107.839  -107.839     0.000     37.38
+C(-4)         1.431e-24
+   CH4             1.431e-24   1.431e-24   -23.844   -23.844     0.000     37.38
 C(4)          1.085e+00
    CO2             1.008e+00   1.008e+00     0.003     0.003     0.000     35.56
    (CO2)2          3.812e-02   3.813e-02    -1.419    -1.419     0.000     71.12
-   HCO3-           7.749e-04   7.501e-04    -3.111    -3.125    -0.014     25.81
-   CO3-2           8.433e-11   7.406e-11   -10.074   -10.130    -0.056     -4.49
-H(0)          5.908e-36
-   H2              2.954e-36   2.955e-36   -35.530   -35.529     0.000     28.54
-O(0)          2.144e-14
-   O2              1.072e-14   1.072e-14   -13.970   -13.970     0.000     31.72
+   HCO3-           7.749e-04   7.502e-04    -3.111    -3.125    -0.014     25.77
+   CO3-2           8.369e-11   7.349e-11   -10.077   -10.134    -0.056     -2.26
+H(0)          5.891e-15
+   H2              2.945e-15   2.946e-15   -14.531   -14.531     0.000     28.54
+O(0)          0.000e+00
+   O2              0.000e+00   0.000e+00   -55.967   -55.967     0.000     31.72
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(323 K,  90 atm)
 
-  CH4(g)         -104.82   -107.84   -3.01  CH4
+  CH4(g)          -20.83    -23.84   -3.01  CH4
   CO2(g)            1.77      0.00   -1.76  CO2	 Pressure  90.1 atm, phi 0.648
-  H2(g)           -32.35    -35.53   -3.18  H2
+  H2(g)           -11.35    -14.53   -3.18  H2
   H2O(g)           -0.90     -0.01    0.89  H2O	 Pressure   0.3 atm, phi 0.365
-  O2(g)           -10.89    -13.97   -3.08  O2
+  O2(g)           -52.89    -55.97   -3.08  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -3648,7 +3680,7 @@ Total pressure: 95.32      atmospheres          (Peng-Robinson calculation)
 Component         log P           P    phi     Initial       Final       Delta
 
 CO2(g)             1.98   9.494e+01  0.630   6.916e+00   7.895e+00   9.787e-01
-H2O(g)            -0.41   3.869e-01  0.329   2.666e-02   3.217e-02   5.511e-03
+H2O(g)            -0.41   3.869e-01  0.329   2.666e-02   3.217e-02   5.510e-03
 
 -----------------------------Solution composition------------------------------
 
@@ -3659,52 +3691,53 @@ H2O(g)            -0.41   3.869e-01  0.329   2.666e-02   3.217e-02   5.511e-03
 ----------------------------Description of solution----------------------------
 
                                        pH  =   3.119      Charge balance
-                                       pe  =  12.995      Adjusted to redox equilibrium
-      Specific Conductance (�S/cm,  50�C)  = 417
-                          Density (g/cm�)  =   1.00135
+                                       pe  =  12.633      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm,  50°C)  = 399
+                          Density (g/cm³)  =   1.00135
                                Volume (L)  =   1.04665
+                        Viscosity (mPa s)  =   0.54867
                         Activity of water  =   0.982
-                 Ionic strength (mol/kgw)  =   7.839e-04
+                 Ionic strength (mol/kgw)  =   7.840e-04
                        Mass of water (kg)  =   9.994e-01
-                 Total alkalinity (eq/kg)  =   1.216e-09
+                 Total alkalinity (eq/kg)  =   1.220e-09
                        Total CO2 (mol/kg)  =   1.106e+00
-                         Temperature (�C)  =  50.00
+                         Temperature (°C)  =  50.00
                            Pressure (atm)  = 95.32
-                  Electrical balance (eq)  =  -1.215e-09
+                  Electrical balance (eq)  =  -1.220e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  34
+                               Iterations  =  45
                                   Total H  = 1.109481e+02
-                                  Total O  = 5.768479e+01
+                                  Total O  = 5.768491e+01
 
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm�/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
-   H+              7.839e-04   7.595e-04    -3.106    -3.119    -0.014      0.00
-   OH-             7.912e-11   7.654e-11   -10.102   -10.116    -0.014     -3.91
+   H+              7.840e-04   7.596e-04    -3.106    -3.119    -0.014      0.00
+   OH-             7.912e-11   7.653e-11   -10.102   -10.116    -0.014     -3.91
    H2O             5.551e+01   9.819e-01     1.744    -0.008     0.000     18.16
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -107.799  -107.799     0.000     37.39
+   CH4             0.000e+00   0.000e+00  -104.901  -104.901     0.000     37.39
 C(4)          1.106e+00
    CO2             1.026e+00   1.026e+00     0.011     0.011     0.000     35.56
    (CO2)2          3.954e-02   3.955e-02    -1.403    -1.403     0.000     71.11
-   HCO3-           7.839e-04   7.588e-04    -3.106    -3.120    -0.014     25.82
-   CO3-2           8.484e-11   7.446e-11   -10.071   -10.128    -0.057     -4.44
-H(0)          5.997e-36
-   H2              2.999e-36   2.999e-36   -35.523   -35.523     0.000     28.54
-O(0)          2.060e-14
-   O2              1.030e-14   1.030e-14   -13.987   -13.987     0.000     31.71
+   HCO3-           7.840e-04   7.588e-04    -3.106    -3.120    -0.014     25.77
+   CO3-2           8.416e-11   7.386e-11   -10.075   -10.132    -0.057     -2.21
+H(0)          3.180e-35
+   H2              1.590e-35   1.590e-35   -34.799   -34.799     0.000     28.54
+O(0)          7.327e-16
+   O2              3.664e-16   3.664e-16   -15.436   -15.436     0.000     31.71
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(323 K,  95 atm)
 
-  CH4(g)         -104.78   -107.80   -3.02  CH4
+  CH4(g)         -101.88   -104.90   -3.02  CH4
   CO2(g)            1.78      0.01   -1.77  CO2	 Pressure  94.9 atm, phi 0.630
-  H2(g)           -32.34    -35.52   -3.18  H2
+  H2(g)           -31.62    -34.80   -3.18  H2
   H2O(g)           -0.90     -0.01    0.89  H2O	 Pressure   0.4 atm, phi 0.329
-  O2(g)           -10.91    -13.99   -3.08  O2
+  O2(g)           -12.36    -15.44   -3.08  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -3742,7 +3775,7 @@ Total pressure: 99.75      atmospheres          (Peng-Robinson calculation)
 Component         log P           P    phi     Initial       Final       Delta
 
 CO2(g)             2.00   9.932e+01  0.615   7.895e+00   8.878e+00   9.834e-01
-H2O(g)            -0.37   4.298e-01  0.297   3.217e-02   3.842e-02   6.243e-03
+H2O(g)            -0.37   4.298e-01  0.297   3.217e-02   3.841e-02   6.243e-03
 
 -----------------------------Solution composition------------------------------
 
@@ -3753,52 +3786,53 @@ H2O(g)            -0.37   4.298e-01  0.297   3.217e-02   3.842e-02   6.243e-03
 ----------------------------Description of solution----------------------------
 
                                        pH  =   3.115      Charge balance
-                                       pe  =  13.061      Adjusted to redox equilibrium
-      Specific Conductance (�S/cm,  50�C)  = 421
-                          Density (g/cm�)  =   1.00168
+                                       pe  =  12.589      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm,  50°C)  = 403
+                          Density (g/cm³)  =   1.00168
                                Volume (L)  =   1.04693
+                        Viscosity (mPa s)  =   0.54877
                         Activity of water  =   0.982
                  Ionic strength (mol/kgw)  =   7.913e-04
                        Mass of water (kg)  =   9.993e-01
-                 Total alkalinity (eq/kg)  =   1.216e-09
+                 Total alkalinity (eq/kg)  =   1.220e-09
                        Total CO2 (mol/kg)  =   1.123e+00
-                         Temperature (�C)  =  50.00
+                         Temperature (°C)  =  50.00
                            Pressure (atm)  = 99.75
-                  Electrical balance (eq)  =  -1.215e-09
+                  Electrical balance (eq)  =  -1.220e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  34
+                               Iterations  =  38
                                   Total H  = 1.109356e+02
-                                  Total O  = 5.771172e+01
+                                  Total O  = 5.771184e+01
 
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm�/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
-   H+              7.913e-04   7.665e-04    -3.102    -3.115    -0.014      0.00
-   OH-             7.868e-11   7.610e-11   -10.104   -10.119    -0.014     -3.91
+   H+              7.913e-04   7.666e-04    -3.102    -3.115    -0.014      0.00
+   OH-             7.867e-11   7.609e-11   -10.104   -10.119    -0.014     -3.91
    H2O             5.551e+01   9.816e-01     1.744    -0.008     0.000     18.16
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -108.294  -108.294     0.000     37.39
+   CH4             0.000e+00   0.000e+00  -104.514  -104.514     0.000     37.39
 C(4)          1.123e+00
    CO2             1.041e+00   1.041e+00     0.017     0.017     0.000     35.55
    (CO2)2          4.066e-02   4.067e-02    -1.391    -1.391     0.000     71.10
-   HCO3-           7.913e-04   7.657e-04    -3.102    -3.116    -0.014     25.82
-   CO3-2           8.531e-11   7.482e-11   -10.069   -10.126    -0.057     -4.40
-H(0)          4.478e-36
-   H2              2.239e-36   2.240e-36   -35.650   -35.650     0.000     28.54
-O(0)          3.660e-14
-   O2              1.830e-14   1.831e-14   -13.738   -13.737     0.000     31.70
+   HCO3-           7.913e-04   7.658e-04    -3.102    -3.116    -0.014     25.78
+   CO3-2           8.459e-11   7.419e-11   -10.073   -10.130    -0.057     -2.16
+H(0)          3.946e-35
+   H2              1.973e-35   1.973e-35   -34.705   -34.705     0.000     28.54
+O(0)          4.714e-16
+   O2              2.357e-16   2.358e-16   -15.628   -15.628     0.000     31.70
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(323 K, 100 atm)
 
-  CH4(g)         -105.27   -108.29   -3.02  CH4
+  CH4(g)         -101.49   -104.51   -3.02  CH4
   CO2(g)            1.79      0.02   -1.77  CO2	 Pressure  99.3 atm, phi 0.615
-  H2(g)           -32.47    -35.65   -3.18  H2
+  H2(g)           -31.52    -34.70   -3.18  H2
   H2O(g)           -0.89     -0.01    0.89  H2O	 Pressure   0.4 atm, phi 0.297
-  O2(g)           -10.66    -13.74   -3.08  O2
+  O2(g)           -12.55    -15.63   -3.08  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -3829,14 +3863,14 @@ Reaction 1.
 Total pressure: 104.21      atmospheres          (Peng-Robinson calculation)
     Gas volume:   1.00e+00 liters
   Molar volume:   1.01e-01 liters/mole
-   P * Vm / RT:  0.39657  (Compressibility Factor Z) 
+   P * Vm / RT:  0.39658  (Compressibility Factor Z) 
 
                                                         Moles in gas
                                             ----------------------------------
 Component         log P           P    phi     Initial       Final       Delta
 
 CO2(g)             2.02   1.037e+02  0.599   8.878e+00   9.864e+00   9.856e-01
-H2O(g)            -0.32   4.775e-01  0.268   3.842e-02   4.540e-02   6.988e-03
+H2O(g)            -0.32   4.775e-01  0.268   3.841e-02   4.540e-02   6.987e-03
 
 -----------------------------Solution composition------------------------------
 
@@ -3847,52 +3881,53 @@ H2O(g)            -0.32   4.775e-01  0.268   3.842e-02   4.540e-02   6.988e-03
 ----------------------------Description of solution----------------------------
 
                                        pH  =   3.112      Charge balance
-                                       pe  =  13.041      Adjusted to redox equilibrium
-      Specific Conductance (�S/cm,  50�C)  = 424
-                          Density (g/cm�)  =   1.00199
-                               Volume (L)  =   1.04711
+                                       pe  =   2.168      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm,  50°C)  = 406
+                          Density (g/cm³)  =   1.00199
+                               Volume (L)  =   1.04712
+                        Viscosity (mPa s)  =   0.54886
                         Activity of water  =   0.981
                  Ionic strength (mol/kgw)  =   7.979e-04
                        Mass of water (kg)  =   9.992e-01
-                 Total alkalinity (eq/kg)  =   1.216e-09
+                 Total alkalinity (eq/kg)  =   1.221e-09
                        Total CO2 (mol/kg)  =   1.137e+00
-                         Temperature (�C)  =  50.00
+                         Temperature (°C)  =  50.00
                            Pressure (atm)  = 104.21
-                  Electrical balance (eq)  =  -1.215e-09
+                  Electrical balance (eq)  =  -1.220e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  34
+                               Iterations  =  42
                                   Total H  = 1.109216e+02
-                                  Total O  = 5.773344e+01
+                                  Total O  = 5.773357e+01
 
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm�/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
-   H+              7.979e-04   7.728e-04    -3.098    -3.112    -0.014      0.00
-   OH-             7.832e-11   7.574e-11   -10.106   -10.121    -0.015     -3.92
+   H+              7.979e-04   7.729e-04    -3.098    -3.112    -0.014      0.00
+   OH-             7.831e-11   7.573e-11   -10.106   -10.121    -0.015     -3.92
    H2O             5.551e+01   9.814e-01     1.744    -0.008     0.000     18.15
-C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -108.097  -108.097     0.000     37.39
+C(-4)         7.726e-22
+   CH4             7.726e-22   7.728e-22   -21.112   -21.112     0.000     37.39
 C(4)          1.137e+00
-   CO2             1.053e+00   1.053e+00     0.022     0.023     0.000     35.55
+   CO2             1.053e+00   1.053e+00     0.023     0.023     0.000     35.55
    (CO2)2          4.165e-02   4.166e-02    -1.380    -1.380     0.000     71.09
-   HCO3-           7.979e-04   7.720e-04    -3.098    -3.112    -0.014     25.83
-   CO3-2           8.577e-11   7.519e-11   -10.067   -10.124    -0.057     -4.36
-H(0)          4.986e-36
-   H2              2.493e-36   2.494e-36   -35.603   -35.603     0.000     28.54
-O(0)          2.925e-14
-   O2              1.463e-14   1.463e-14   -13.835   -13.835     0.000     31.69
+   HCO3-           7.979e-04   7.721e-04    -3.098    -3.112    -0.014     25.79
+   CO3-2           8.501e-11   7.453e-11   -10.071   -10.128    -0.057     -2.12
+H(0)          2.780e-14
+   H2              1.390e-14   1.390e-14   -13.857   -13.857     0.000     28.54
+O(0)          0.000e+00
+   O2              0.000e+00   0.000e+00   -57.327   -57.327     0.000     31.69
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(323 K, 104 atm)
 
-  CH4(g)         -105.07   -108.10   -3.02  CH4
+  CH4(g)          -18.09    -21.11   -3.02  CH4
   CO2(g)            1.79      0.02   -1.77  CO2	 Pressure 103.7 atm, phi 0.599
-  H2(g)           -32.42    -35.60   -3.18  H2
+  H2(g)           -10.67    -13.86   -3.18  H2
   H2O(g)           -0.89     -0.01    0.89  H2O	 Pressure   0.5 atm, phi 0.268
-  O2(g)           -10.75    -13.83   -3.08  O2
+  O2(g)           -54.24    -57.33   -3.08  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -3923,14 +3958,14 @@ Reaction 1.
 Total pressure: 109.16      atmospheres          (Peng-Robinson calculation)
     Gas volume:   1.00e+00 liters
   Molar volume:   9.17e-02 liters/mole
-   P * Vm / RT:  0.37755  (Compressibility Factor Z) 
+   P * Vm / RT:  0.37756  (Compressibility Factor Z) 
 
                                                         Moles in gas
                                             ----------------------------------
 Component         log P           P    phi     Initial       Final       Delta
 
 CO2(g)             2.04   1.086e+02  0.583   9.864e+00   1.085e+01   9.862e-01
-H2O(g)            -0.27   5.320e-01  0.241   4.540e-02   5.314e-02   7.732e-03
+H2O(g)            -0.27   5.320e-01  0.241   4.540e-02   5.313e-02   7.732e-03
 
 -----------------------------Solution composition------------------------------
 
@@ -3941,52 +3976,53 @@ H2O(g)            -0.27   5.320e-01  0.241   4.540e-02   5.314e-02   7.732e-03
 ----------------------------Description of solution----------------------------
 
                                        pH  =   3.108      Charge balance
-                                       pe  =  13.007      Adjusted to redox equilibrium
-      Specific Conductance (�S/cm,  50�C)  = 428
-                          Density (g/cm�)  =   1.00231
-                               Volume (L)  =   1.04724
+                                       pe  =   2.138      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm,  50°C)  = 409
+                          Density (g/cm³)  =   1.00231
+                               Volume (L)  =   1.04725
+                        Viscosity (mPa s)  =   0.54897
                         Activity of water  =   0.981
                  Ionic strength (mol/kgw)  =   8.045e-04
                        Mass of water (kg)  =   9.990e-01
-                 Total alkalinity (eq/kg)  =   1.216e-09
+                 Total alkalinity (eq/kg)  =   1.221e-09
                        Total CO2 (mol/kg)  =   1.151e+00
-                         Temperature (�C)  =  50.00
+                         Temperature (°C)  =  50.00
                            Pressure (atm)  = 109.16
-                  Electrical balance (eq)  =  -1.215e-09
+                  Electrical balance (eq)  =  -1.220e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
                                Iterations  =  33
                                   Total H  = 1.109062e+02
-                                  Total O  = 5.775335e+01
+                                  Total O  = 5.775348e+01
 
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm�/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
-   H+              8.045e-04   7.791e-04    -3.094    -3.108    -0.014      0.00
-   OH-             7.800e-11   7.542e-11   -10.108   -10.123    -0.015     -3.92
+   H+              8.045e-04   7.792e-04    -3.094    -3.108    -0.014      0.00
+   OH-             7.799e-11   7.541e-11   -10.108   -10.123    -0.015     -3.92
    H2O             5.551e+01   9.811e-01     1.744    -0.008     0.000     18.15
-C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -107.799  -107.799     0.000     37.39
+C(-4)         1.432e-21
+   CH4             1.432e-21   1.433e-21   -20.844   -20.844     0.000     37.39
 C(4)          1.151e+00
    CO2             1.065e+00   1.065e+00     0.027     0.028     0.000     35.54
    (CO2)2          4.261e-02   4.262e-02    -1.371    -1.370     0.000     71.08
-   HCO3-           8.045e-04   7.783e-04    -3.094    -3.109    -0.014     25.84
-   CO3-2           8.629e-11   7.561e-11   -10.064   -10.121    -0.057     -4.32
-H(0)          5.880e-36
-   H2              2.940e-36   2.941e-36   -35.532   -35.532     0.000     28.54
-O(0)          2.082e-14
-   O2              1.041e-14   1.041e-14   -13.982   -13.982     0.000     31.68
+   HCO3-           8.045e-04   7.784e-04    -3.094    -3.109    -0.014     25.80
+   CO3-2           8.549e-11   7.491e-11   -10.068   -10.125    -0.057     -2.07
+H(0)          3.223e-14
+   H2              1.611e-14   1.612e-14   -13.793   -13.793     0.000     28.54
+O(0)          0.000e+00
+   O2              0.000e+00   0.000e+00   -57.460   -57.460     0.000     31.68
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(323 K, 109 atm)
 
-  CH4(g)         -104.77   -107.80   -3.03  CH4
+  CH4(g)          -17.82    -20.84   -3.03  CH4
   CO2(g)            1.80      0.03   -1.77  CO2	 Pressure 108.6 atm, phi 0.583
-  H2(g)           -32.34    -35.53   -3.19  H2
+  H2(g)           -10.61    -13.79   -3.19  H2
   H2O(g)           -0.89     -0.01    0.88  H2O	 Pressure   0.5 atm, phi 0.241
-  O2(g)           -10.90    -13.98   -3.09  O2
+  O2(g)           -54.37    -57.46   -3.09  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -4014,7 +4050,7 @@ Reaction 1.
 
 -----------------------------------Gas phase-----------------------------------
 
-Total pressure: 115.11      atmospheres          (Peng-Robinson calculation)
+Total pressure: 115.10      atmospheres          (Peng-Robinson calculation)
     Gas volume:   1.00e+00 liters
   Molar volume:   8.41e-02 liters/mole
    P * Vm / RT:  0.36486  (Compressibility Factor Z) 
@@ -4024,7 +4060,7 @@ Total pressure: 115.11      atmospheres          (Peng-Robinson calculation)
 Component         log P           P    phi     Initial       Final       Delta
 
 CO2(g)             2.06   1.145e+02  0.564   1.085e+01   1.184e+01   9.855e-01
-H2O(g)            -0.22   5.960e-01  0.216   5.314e-02   6.160e-02   8.464e-03
+H2O(g)            -0.22   5.960e-01  0.216   5.313e-02   6.160e-02   8.464e-03
 
 -----------------------------Solution composition------------------------------
 
@@ -4034,53 +4070,54 @@ H2O(g)            -0.22   5.960e-01  0.216   5.314e-02   6.160e-02   8.464e-03
 
 ----------------------------Description of solution----------------------------
 
-                                       pH  =   3.105      Charge balance
-                                       pe  =  13.018      Adjusted to redox equilibrium
-      Specific Conductance (�S/cm,  50�C)  = 432
-                          Density (g/cm�)  =   1.00268
+                                       pH  =   3.104      Charge balance
+                                       pe  =   2.119      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm,  50°C)  = 413
+                          Density (g/cm³)  =   1.00268
                                Volume (L)  =   1.04734
+                        Viscosity (mPa s)  =   0.54909
                         Activity of water  =   0.981
-                 Ionic strength (mol/kgw)  =   8.117e-04
+                 Ionic strength (mol/kgw)  =   8.118e-04
                        Mass of water (kg)  =   9.989e-01
-                 Total alkalinity (eq/kg)  =   1.217e-09
+                 Total alkalinity (eq/kg)  =   1.221e-09
                        Total CO2 (mol/kg)  =   1.166e+00
-                         Temperature (�C)  =  50.00
-                           Pressure (atm)  = 115.11
-                  Electrical balance (eq)  =  -1.215e-09
+                         Temperature (°C)  =  50.00
+                           Pressure (atm)  = 115.10
+                  Electrical balance (eq)  =  -1.220e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  29
+                               Iterations  =  30
                                   Total H  = 1.108892e+02
-                                  Total O  = 5.777384e+01
+                                  Total O  = 5.777398e+01
 
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm�/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
-   H+              8.117e-04   7.861e-04    -3.091    -3.105    -0.014      0.00
-   OH-             7.768e-11   7.511e-11   -10.110   -10.124    -0.015     -3.93
+   H+              8.118e-04   7.861e-04    -3.091    -3.104    -0.014      0.00
+   OH-             7.768e-11   7.510e-11   -10.110   -10.124    -0.015     -3.93
    H2O             5.551e+01   9.809e-01     1.744    -0.008     0.000     18.14
-C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -107.852  -107.852     0.000     37.40
+C(-4)         2.169e-21
+   CH4             2.169e-21   2.169e-21   -20.664   -20.664     0.000     37.40
 C(4)          1.166e+00
    CO2             1.078e+00   1.078e+00     0.033     0.033     0.000     35.54
    (CO2)2          4.362e-02   4.363e-02    -1.360    -1.360     0.000     71.07
-   HCO3-           8.117e-04   7.853e-04    -3.091    -3.105    -0.014     25.84
-   CO3-2           8.690e-11   7.610e-11   -10.061   -10.119    -0.058     -4.26
-H(0)          5.663e-36
-   H2              2.832e-36   2.832e-36   -35.548   -35.548     0.000     28.53
-O(0)          2.218e-14
-   O2              1.109e-14   1.109e-14   -13.955   -13.955     0.000     31.67
+   HCO3-           8.118e-04   7.853e-04    -3.091    -3.105    -0.014     25.81
+   CO3-2           8.605e-11   7.536e-11   -10.065   -10.123    -0.058     -2.01
+H(0)          3.549e-14
+   H2              1.774e-14   1.775e-14   -13.751   -13.751     0.000     28.53
+O(0)          0.000e+00
+   O2              0.000e+00   0.000e+00   -57.549   -57.549     0.000     31.67
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(323 K, 115 atm)
 
-  CH4(g)         -104.82   -107.85   -3.03  CH4
+  CH4(g)          -17.63    -20.66   -3.03  CH4
   CO2(g)            1.81      0.03   -1.78  CO2	 Pressure 114.5 atm, phi 0.564
-  H2(g)           -32.36    -35.55   -3.19  H2
+  H2(g)           -10.56    -13.75   -3.19  H2
   H2O(g)           -0.89     -0.01    0.88  H2O	 Pressure   0.6 atm, phi 0.216
-  O2(g)           -10.87    -13.96   -3.09  O2
+  O2(g)           -54.46    -57.55   -3.09  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -4129,52 +4166,53 @@ H2O(g)            -0.17   6.730e-01  0.192   6.160e-02   7.077e-02   9.169e-03
 ----------------------------Description of solution----------------------------
 
                                        pH  =   3.100      Charge balance
-                                       pe  =  13.012      Adjusted to redox equilibrium
-      Specific Conductance (�S/cm,  50�C)  = 436
-                          Density (g/cm�)  =   1.00313
+                                       pe  =   2.015      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm,  50°C)  = 417
+                          Density (g/cm³)  =   1.00313
                                Volume (L)  =   1.04741
+                        Viscosity (mPa s)  =   0.54925
                         Activity of water  =   0.981
-                 Ionic strength (mol/kgw)  =   8.201e-04
+                 Ionic strength (mol/kgw)  =   8.202e-04
                        Mass of water (kg)  =   9.987e-01
-                 Total alkalinity (eq/kg)  =   1.217e-09
+                 Total alkalinity (eq/kg)  =   1.221e-09
                        Total CO2 (mol/kg)  =   1.182e+00
-                         Temperature (�C)  =  50.00
+                         Temperature (°C)  =  50.00
                            Pressure (atm)  = 122.58
-                  Electrical balance (eq)  =  -1.215e-09
+                  Electrical balance (eq)  =  -1.219e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
                                Iterations  =  25
                                   Total H  = 1.108709e+02
-                                  Total O  = 5.779664e+01
+                                  Total O  = 5.779678e+01
 
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm�/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
-   H+              8.201e-04   7.941e-04    -3.086    -3.100    -0.014      0.00
-   OH-             7.737e-11   7.479e-11   -10.111   -10.126    -0.015     -3.93
-   H2O             5.551e+01   9.807e-01     1.744    -0.008     0.000     18.14
-C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -107.766  -107.766     0.000     37.40
+   H+              8.202e-04   7.942e-04    -3.086    -3.100    -0.014      0.00
+   OH-             7.736e-11   7.479e-11   -10.111   -10.126    -0.015     -3.93
+   H2O             5.551e+01   9.806e-01     1.744    -0.008     0.000     18.14
+C(-4)         1.613e-20
+   CH4             1.613e-20   1.613e-20   -19.792   -19.792     0.000     37.40
 C(4)          1.182e+00
    CO2             1.092e+00   1.092e+00     0.038     0.038     0.000     35.53
    (CO2)2          4.476e-02   4.477e-02    -1.349    -1.349     0.000     71.05
-   HCO3-           8.201e-04   7.933e-04    -3.086    -3.101    -0.014     25.85
-   CO3-2           8.767e-11   7.673e-11   -10.057   -10.115    -0.058     -4.20
-H(0)          5.898e-36
-   H2              2.949e-36   2.950e-36   -35.530   -35.530     0.000     28.53
-O(0)          2.014e-14
-   O2              1.007e-14   1.007e-14   -13.997   -13.997     0.000     31.65
+   HCO3-           8.202e-04   7.933e-04    -3.086    -3.101    -0.014     25.82
+   CO3-2           8.675e-11   7.593e-11   -10.062   -10.120    -0.058     -1.94
+H(0)          5.809e-14
+   H2              2.905e-14   2.905e-14   -13.537   -13.537     0.000     28.53
+O(0)          0.000e+00
+   O2              0.000e+00   0.000e+00   -57.984   -57.984     0.000     31.65
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(323 K, 123 atm)
 
-  CH4(g)         -104.73   -107.77   -3.03  CH4
+  CH4(g)          -16.76    -19.79   -3.03  CH4
   CO2(g)            1.82      0.04   -1.78  CO2	 Pressure 121.9 atm, phi 0.542
-  H2(g)           -32.34    -35.53   -3.19  H2
+  H2(g)           -10.34    -13.54   -3.19  H2
   H2O(g)           -0.89     -0.01    0.88  H2O	 Pressure   0.7 atm, phi 0.192
-  O2(g)           -10.90    -14.00   -3.09  O2
+  O2(g)           -54.89    -57.98   -3.09  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -4212,63 +4250,64 @@ Total pressure: 132.16      atmospheres          (Peng-Robinson calculation)
 Component         log P           P    phi     Initial       Final       Delta
 
 CO2(g)             2.12   1.314e+02  0.516   1.282e+01   1.380e+01   9.819e-01
-H2O(g)            -0.12   7.673e-01  0.170   7.077e-02   8.060e-02   9.829e-03
+H2O(g)            -0.12   7.673e-01  0.170   7.077e-02   8.060e-02   9.828e-03
 
 -----------------------------Solution composition------------------------------
 
 	Elements           Molality       Moles
 
-	C                 1.200e+00   1.199e+00
+	C                 1.201e+00   1.199e+00
 
 ----------------------------Description of solution----------------------------
 
                                        pH  =   3.095      Charge balance
-                                       pe  =  13.073      Adjusted to redox equilibrium
-      Specific Conductance (�S/cm,  50�C)  = 441
-                          Density (g/cm�)  =   1.00368
+                                       pe  =   1.945      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm,  50°C)  = 422
+                          Density (g/cm³)  =   1.00368
                                Volume (L)  =   1.04745
+                        Viscosity (mPa s)  =   0.54946
                         Activity of water  =   0.980
                  Ionic strength (mol/kgw)  =   8.302e-04
                        Mass of water (kg)  =   9.985e-01
-                 Total alkalinity (eq/kg)  =   1.217e-09
-                       Total CO2 (mol/kg)  =   1.200e+00
-                         Temperature (�C)  =  50.00
+                 Total alkalinity (eq/kg)  =   1.221e-09
+                       Total CO2 (mol/kg)  =   1.201e+00
+                         Temperature (°C)  =  50.00
                            Pressure (atm)  = 132.16
-                  Electrical balance (eq)  =  -1.215e-09
+                  Electrical balance (eq)  =  -1.219e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
                                Iterations  =  22
                                   Total H  = 1.108512e+02
-                                  Total O  = 5.782300e+01
+                                  Total O  = 5.782314e+01
 
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm�/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
    H+              8.302e-04   8.037e-04    -3.081    -3.095    -0.014      0.00
    OH-             7.705e-11   7.447e-11   -10.113   -10.128    -0.015     -3.94
    H2O             5.551e+01   9.804e-01     1.744    -0.009     0.000     18.13
-C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -108.212  -108.211     0.000     37.41
-C(4)          1.200e+00
+C(-4)         6.483e-20
+   CH4             6.483e-20   6.484e-20   -19.188   -19.188     0.000     37.41
+C(4)          1.201e+00
    CO2             1.108e+00   1.108e+00     0.044     0.044     0.000     35.52
    (CO2)2          4.606e-02   4.607e-02    -1.337    -1.337     0.000     71.03
-   HCO3-           8.302e-04   8.028e-04    -3.081    -3.095    -0.015     25.87
-   CO3-2           8.865e-11   7.754e-11   -10.052   -10.110    -0.058     -4.11
-H(0)          4.516e-36
-   H2              2.258e-36   2.258e-36   -35.646   -35.646     0.000     28.53
-O(0)          3.368e-14
-   O2              1.684e-14   1.685e-14   -13.774   -13.774     0.000     31.63
+   HCO3-           8.302e-04   8.029e-04    -3.081    -3.095    -0.015     25.84
+   CO3-2           8.766e-11   7.667e-11   -10.057   -10.115    -0.058     -1.85
+H(0)          8.139e-14
+   H2              4.070e-14   4.070e-14   -13.390   -13.390     0.000     28.53
+O(0)          0.000e+00
+   O2              0.000e+00   0.000e+00   -58.285   -58.285     0.000     31.63
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(323 K, 132 atm)
 
-  CH4(g)         -105.17   -108.21   -3.04  CH4
+  CH4(g)          -16.15    -19.19   -3.04  CH4
   CO2(g)            1.83      0.04   -1.79  CO2	 Pressure 131.4 atm, phi 0.516
-  H2(g)           -32.45    -35.65   -3.20  H2
+  H2(g)           -10.19    -13.39   -3.20  H2
   H2O(g)           -0.89     -0.01    0.88  H2O	 Pressure   0.8 atm, phi 0.170
-  O2(g)           -10.68    -13.77   -3.10  O2
+  O2(g)           -55.19    -58.29   -3.10  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -4317,52 +4356,53 @@ H2O(g)            -0.05   8.845e-01  0.148   8.060e-02   9.102e-02   1.042e-02
 ----------------------------Description of solution----------------------------
 
                                        pH  =   3.089      Charge balance
-                                       pe  =  13.118      Adjusted to redox equilibrium
-      Specific Conductance (�S/cm,  50�C)  = 447
-                          Density (g/cm�)  =   1.00438
+                                       pe  =   1.987      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm,  50°C)  = 428
+                          Density (g/cm³)  =   1.00438
                                Volume (L)  =   1.04744
+                        Viscosity (mPa s)  =   0.54972
                         Activity of water  =   0.980
-                 Ionic strength (mol/kgw)  =   8.422e-04
+                 Ionic strength (mol/kgw)  =   8.423e-04
                        Mass of water (kg)  =   9.983e-01
-                 Total alkalinity (eq/kg)  =   1.217e-09
+                 Total alkalinity (eq/kg)  =   1.221e-09
                        Total CO2 (mol/kg)  =   1.221e+00
-                         Temperature (�C)  =  50.00
+                         Temperature (°C)  =  50.00
                            Pressure (atm)  = 144.52
-                  Electrical balance (eq)  =  -1.215e-09
+                  Electrical balance (eq)  =  -1.219e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
                                Iterations  =  44
                                   Total H  = 1.108304e+02
-                                  Total O  = 5.785389e+01
+                                  Total O  = 5.785404e+01
 
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm�/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
-   H+              8.422e-04   8.152e-04    -3.075    -3.089    -0.014      0.00
-   OH-             7.674e-11   7.416e-11   -10.115   -10.130    -0.015     -3.96
+   H+              8.423e-04   8.152e-04    -3.075    -3.089    -0.014      0.00
+   OH-             7.674e-11   7.415e-11   -10.115   -10.130    -0.015     -3.96
    H2O             5.551e+01   9.800e-01     1.744    -0.009     0.000     18.12
-C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -108.529  -108.529     0.000     37.41
+C(-4)         3.329e-20
+   CH4             3.329e-20   3.330e-20   -19.478   -19.478     0.000     37.41
 C(4)          1.221e+00
    CO2             1.125e+00   1.126e+00     0.051     0.051     0.000     35.50
    (CO2)2          4.756e-02   4.757e-02    -1.323    -1.323     0.000     71.01
-   HCO3-           8.422e-04   8.143e-04    -3.075    -3.089    -0.015     25.88
-   CO3-2           8.993e-11   7.859e-11   -10.046   -10.105    -0.059     -4.00
-H(0)          3.713e-36
-   H2              1.856e-36   1.857e-36   -35.731   -35.731     0.000     28.52
-O(0)          4.860e-14
-   O2              2.430e-14   2.431e-14   -13.614   -13.614     0.000     31.61
+   HCO3-           8.423e-04   8.144e-04    -3.075    -3.089    -0.015     25.86
+   CO3-2           8.882e-11   7.762e-11   -10.051   -10.110    -0.059     -1.73
+H(0)          6.801e-14
+   H2              3.401e-14   3.401e-14   -13.468   -13.468     0.000     28.52
+O(0)          0.000e+00
+   O2              0.000e+00   0.000e+00   -58.140   -58.140     0.000     31.61
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(323 K, 145 atm)
 
-  CH4(g)         -105.48   -108.53   -3.05  CH4
+  CH4(g)          -16.43    -19.48   -3.05  CH4
   CO2(g)            1.85      0.05   -1.79  CO2	 Pressure 143.6 atm, phi 0.488
-  H2(g)           -32.53    -35.73   -3.20  H2
+  H2(g)           -10.26    -13.47   -3.20  H2
   H2O(g)           -0.88     -0.01    0.87  H2O	 Pressure   0.9 atm, phi 0.148
-  O2(g)           -10.51    -13.61   -3.10  O2
+  O2(g)           -55.04    -58.14   -3.10  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -4411,52 +4451,53 @@ H2O(g)             0.01   1.031e+00  0.129   9.102e-02   1.020e-01   1.094e-02
 ----------------------------Description of solution----------------------------
 
                                        pH  =   3.081      Charge balance
-                                       pe  =  13.143      Adjusted to redox equilibrium
-      Specific Conductance (�S/cm,  50�C)  = 455
-                          Density (g/cm�)  =   1.00524
+                                       pe  =   1.979      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm,  50°C)  = 435
+                          Density (g/cm³)  =   1.00524
                                Volume (L)  =   1.04738
+                        Viscosity (mPa s)  =   0.55006
                         Activity of water  =   0.980
                  Ionic strength (mol/kgw)  =   8.568e-04
                        Mass of water (kg)  =   9.981e-01
-                 Total alkalinity (eq/kg)  =   1.216e-09
+                 Total alkalinity (eq/kg)  =   1.217e-09
                        Total CO2 (mol/kg)  =   1.245e+00
-                         Temperature (�C)  =  50.00
+                         Temperature (°C)  =  50.00
                            Pressure (atm)  = 160.38
-                  Electrical balance (eq)  =  -1.213e-09
+                  Electrical balance (eq)  =  -1.214e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  46
+                               Iterations  =  42
                                   Total H  = 1.108085e+02
-                                  Total O  = 5.789009e+01
+                                  Total O  = 5.789024e+01
 
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm�/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
    H+              8.568e-04   8.291e-04    -3.067    -3.081    -0.014      0.00
    OH-             7.645e-11   7.385e-11   -10.117   -10.132    -0.015     -3.97
    H2O             5.551e+01   9.797e-01     1.744    -0.009     0.000     18.11
-C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -108.668  -108.668     0.000     37.42
+C(-4)         4.372e-20
+   CH4             4.372e-20   4.373e-20   -19.359   -19.359     0.000     37.42
 C(4)          1.245e+00
    CO2             1.146e+00   1.146e+00     0.059     0.059     0.000     35.49
    (CO2)2          4.929e-02   4.930e-02    -1.307    -1.307     0.000     70.97
-   HCO3-           8.568e-04   8.282e-04    -3.067    -3.082    -0.015     25.90
-   CO3-2           9.157e-11   7.995e-11   -10.038   -10.097    -0.059     -3.86
-H(0)          3.373e-36
-   H2              1.686e-36   1.687e-36   -35.773   -35.773     0.000     28.51
-O(0)          5.704e-14
-   O2              2.852e-14   2.852e-14   -13.545   -13.545     0.000     31.58
+   HCO3-           8.568e-04   8.282e-04    -3.067    -3.082    -0.015     25.88
+   CO3-2           9.032e-11   7.885e-11   -10.044   -10.103    -0.059     -1.58
+H(0)          7.165e-14
+   H2              3.582e-14   3.583e-14   -13.446   -13.446     0.000     28.51
+O(0)          0.000e+00
+   O2              0.000e+00   0.000e+00   -58.199   -58.199     0.000     31.58
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(323 K, 160 atm)
 
-  CH4(g)         -105.61   -108.67   -3.06  CH4
+  CH4(g)          -16.30    -19.36   -3.06  CH4
   CO2(g)            1.86      0.06   -1.80  CO2	 Pressure 159.3 atm, phi 0.457
-  H2(g)           -32.56    -35.77   -3.21  H2
+  H2(g)           -10.23    -13.45   -3.21  H2
   H2O(g)           -0.88     -0.01    0.87  H2O	 Pressure   1.0 atm, phi 0.129
-  O2(g)           -10.43    -13.54   -3.11  O2
+  O2(g)           -55.09    -58.20   -3.11  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -4484,7 +4525,7 @@ Reaction 1.
 
 -----------------------------------Gas phase-----------------------------------
 
-Total pressure: 180.61      atmospheres          (Peng-Robinson calculation)
+Total pressure: 180.60      atmospheres          (Peng-Robinson calculation)
     Gas volume:   1.00e+00 liters
   Molar volume:   5.94e-02 liters/mole
    P * Vm / RT:  0.40435  (Compressibility Factor Z) 
@@ -4505,52 +4546,53 @@ H2O(g)             0.08   1.215e+00  0.111   1.020e-01   1.133e-01   1.134e-02
 ----------------------------Description of solution----------------------------
 
                                        pH  =   3.073      Charge balance
-                                       pe  =  13.160      Adjusted to redox equilibrium
-      Specific Conductance (�S/cm,  50�C)  = 464
-                          Density (g/cm�)  =   1.00631
-                               Volume (L)  =   1.04723
+                                       pe  =   1.992      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm,  50°C)  = 444
+                          Density (g/cm³)  =   1.00631
+                               Volume (L)  =   1.04724
+                        Viscosity (mPa s)  =   0.55050
                         Activity of water  =   0.979
                  Ionic strength (mol/kgw)  =   8.744e-04
                        Mass of water (kg)  =   9.979e-01
                  Total alkalinity (eq/kg)  =   1.216e-09
                        Total CO2 (mol/kg)  =   1.272e+00
-                         Temperature (�C)  =  50.00
-                           Pressure (atm)  = 180.61
-                  Electrical balance (eq)  =  -1.213e-09
+                         Temperature (°C)  =  50.00
+                           Pressure (atm)  = 180.60
+                  Electrical balance (eq)  =  -1.214e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  57
+                               Iterations  =  55
                                   Total H  = 1.107858e+02
-                                  Total O  = 5.793222e+01
+                                  Total O  = 5.793238e+01
 
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm�/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
-   H+              8.744e-04   8.459e-04    -3.058    -3.073    -0.014      0.00
+   H+              8.744e-04   8.460e-04    -3.058    -3.073    -0.014      0.00
    OH-             7.619e-11   7.358e-11   -10.118   -10.133    -0.015     -3.99
    H2O             5.551e+01   9.792e-01     1.744    -0.009     0.000     18.09
-C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -108.740  -108.740     0.000     37.43
+C(-4)         4.061e-20
+   CH4             4.061e-20   4.062e-20   -19.391   -19.391     0.000     37.43
 C(4)          1.272e+00
    CO2             1.169e+00   1.169e+00     0.068     0.068     0.000     35.47
    (CO2)2          5.130e-02   5.131e-02    -1.290    -1.290     0.000     70.93
-   HCO3-           8.744e-04   8.450e-04    -3.058    -3.073    -0.015     25.93
-   CO3-2           9.369e-11   8.170e-11   -10.028   -10.088    -0.059     -3.69
-H(0)          3.174e-36
-   H2              1.587e-36   1.587e-36   -35.799   -35.799     0.000     28.51
-O(0)          6.185e-14
-   O2              3.092e-14   3.093e-14   -13.510   -13.510     0.000     31.53
+   HCO3-           8.744e-04   8.450e-04    -3.058    -3.073    -0.015     25.92
+   CO3-2           9.224e-11   8.043e-11   -10.035   -10.095    -0.059     -1.39
+H(0)          6.898e-14
+   H2              3.449e-14   3.449e-14   -13.462   -13.462     0.000     28.51
+O(0)          0.000e+00
+   O2              0.000e+00   0.000e+00   -58.184   -58.184     0.000     31.53
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(323 K, 181 atm)
 
-  CH4(g)         -105.67   -108.74   -3.07  CH4
+  CH4(g)          -16.32    -19.39   -3.07  CH4
   CO2(g)            1.88      0.07   -1.82  CO2	 Pressure 179.4 atm, phi 0.426
-  H2(g)           -32.58    -35.80   -3.22  H2
+  H2(g)           -10.24    -13.46   -3.22  H2
   H2O(g)           -0.87     -0.01    0.86  H2O	 Pressure   1.2 atm, phi 0.111
-  O2(g)           -10.39    -13.51   -3.12  O2
+  O2(g)           -55.06    -58.18   -3.12  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -4581,7 +4623,7 @@ Reaction 1.
 Total pressure: 206.19      atmospheres          (Peng-Robinson calculation)
     Gas volume:   1.00e+00 liters
   Molar volume:   5.61e-02 liters/mole
-   P * Vm / RT:  0.43622  (Compressibility Factor Z) 
+   P * Vm / RT:  0.43621  (Compressibility Factor Z) 
 
                                                         Moles in gas
                                             ----------------------------------
@@ -4599,52 +4641,53 @@ H2O(g)             0.16   1.445e+00  0.095   1.133e-01   1.249e-01   1.161e-02
 ----------------------------Description of solution----------------------------
 
                                        pH  =   3.062      Charge balance
-                                       pe  =  13.187      Adjusted to redox equilibrium
-      Specific Conductance (�S/cm,  50�C)  = 474
-                          Density (g/cm�)  =   1.00762
+                                       pe  =   2.109      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm,  50°C)  = 454
+                          Density (g/cm³)  =   1.00763
                                Volume (L)  =   1.04697
+                        Viscosity (mPa s)  =   0.55105
                         Activity of water  =   0.979
                  Ionic strength (mol/kgw)  =   8.957e-04
                        Mass of water (kg)  =   9.977e-01
                  Total alkalinity (eq/kg)  =   1.216e-09
                        Total CO2 (mol/kg)  =   1.303e+00
-                         Temperature (�C)  =  50.00
+                         Temperature (°C)  =  50.00
                            Pressure (atm)  = 206.19
-                  Electrical balance (eq)  =  -1.213e-09
+                  Electrical balance (eq)  =  -1.214e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  66
+                               Iterations  =  65
                                   Total H  = 1.107626e+02
-                                  Total O  = 5.798083e+01
+                                  Total O  = 5.798100e+01
 
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm�/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
-   H+              8.957e-04   8.663e-04    -3.048    -3.062    -0.015      0.00
+   H+              8.957e-04   8.662e-04    -3.048    -3.062    -0.015      0.00
    OH-             7.600e-11   7.337e-11   -10.119   -10.134    -0.015     -4.02
    H2O             5.551e+01   9.787e-01     1.744    -0.009     0.000     18.07
-C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -108.880  -108.879     0.000     37.44
+C(-4)         5.623e-21
+   CH4             5.623e-21   5.624e-21   -20.250   -20.250     0.000     37.44
 C(4)          1.303e+00
    CO2             1.195e+00   1.195e+00     0.077     0.077     0.000     35.44
    (CO2)2          5.359e-02   5.360e-02    -1.271    -1.271     0.000     70.88
    HCO3-           8.957e-04   8.653e-04    -3.048    -3.063    -0.015     25.96
-   CO3-2           9.640e-11   8.394e-11   -10.016   -10.076    -0.060     -3.47
-H(0)          2.859e-36
-   H2              1.430e-36   1.430e-36   -35.845   -35.845     0.000     28.49
-O(0)          7.240e-14
-   O2              3.620e-14   3.621e-14   -13.441   -13.441     0.000     31.48
+   CO3-2           9.469e-11   8.246e-11   -10.024   -10.084    -0.060     -1.15
+H(0)          4.108e-14
+   H2              2.054e-14   2.054e-14   -13.687   -13.687     0.000     28.49
+O(0)          0.000e+00
+   O2              0.000e+00   0.000e+00   -57.756   -57.756     0.000     31.48
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(323 K, 206 atm)
 
-  CH4(g)         -105.79   -108.88   -3.09  CH4
+  CH4(g)          -17.16    -20.25   -3.09  CH4
   CO2(g)            1.91      0.08   -1.83  CO2	 Pressure 204.7 atm, phi 0.394
-  H2(g)           -32.61    -35.84   -3.23  H2
+  H2(g)           -10.46    -13.69   -3.23  H2
   H2O(g)           -0.86     -0.01    0.86  H2O	 Pressure   1.4 atm, phi 0.095
-  O2(g)           -10.31    -13.44   -3.14  O2
+  O2(g)           -54.62    -57.76   -3.14  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -4672,10 +4715,10 @@ Reaction 1.
 
 -----------------------------------Gas phase-----------------------------------
 
-Total pressure: 238.32      atmospheres          (Peng-Robinson calculation)
+Total pressure: 238.31      atmospheres          (Peng-Robinson calculation)
     Gas volume:   1.00e+00 liters
   Molar volume:   5.32e-02 liters/mole
-   P * Vm / RT:  0.47796  (Compressibility Factor Z) 
+   P * Vm / RT:  0.47795  (Compressibility Factor Z) 
 
                                                         Moles in gas
                                             ----------------------------------
@@ -4693,52 +4736,53 @@ H2O(g)             0.24   1.731e+00  0.081   1.249e-01   1.366e-01   1.171e-02
 ----------------------------Description of solution----------------------------
 
                                        pH  =   3.050      Charge balance
-                                       pe  =  13.190      Adjusted to redox equilibrium
-      Specific Conductance (�S/cm,  50�C)  = 487
-                          Density (g/cm�)  =   1.00924
-                               Volume (L)  =   1.04655
+                                       pe  =   2.269      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm,  50°C)  = 466
+                          Density (g/cm³)  =   1.00924
+                               Volume (L)  =   1.04656
+                        Viscosity (mPa s)  =   0.55176
                         Activity of water  =   0.978
-                 Ionic strength (mol/kgw)  =   9.214e-04
+                 Ionic strength (mol/kgw)  =   9.213e-04
                        Mass of water (kg)  =   9.975e-01
-                 Total alkalinity (eq/kg)  =   1.216e-09
+                 Total alkalinity (eq/kg)  =   1.217e-09
                        Total CO2 (mol/kg)  =   1.337e+00
-                         Temperature (�C)  =  50.00
-                           Pressure (atm)  = 238.32
-                  Electrical balance (eq)  =  -1.213e-09
+                         Temperature (°C)  =  50.00
+                           Pressure (atm)  = 238.31
+                  Electrical balance (eq)  =  -1.214e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  76
+                               Iterations  =  74
                                   Total H  = 1.107392e+02
-                                  Total O  = 5.803639e+01
+                                  Total O  = 5.803656e+01
 
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm�/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
-   H+              9.214e-04   8.908e-04    -3.036    -3.050    -0.015      0.00
-   OH-             7.591e-11   7.325e-11   -10.120   -10.135    -0.015     -4.04
+   H+              9.213e-04   8.907e-04    -3.036    -3.050    -0.015      0.00
+   OH-             7.591e-11   7.326e-11   -10.120   -10.135    -0.015     -4.04
    H2O             5.551e+01   9.782e-01     1.744    -0.010     0.000     18.05
-C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -108.815  -108.815     0.000     37.46
+C(-4)         3.585e-22
+   CH4             3.585e-22   3.586e-22   -21.445   -21.445     0.000     37.46
 C(4)          1.337e+00
    CO2             1.223e+00   1.224e+00     0.088     0.088     0.000     35.41
    (CO2)2          5.620e-02   5.621e-02    -1.250    -1.250     0.000     70.81
-   HCO3-           9.214e-04   8.897e-04    -3.036    -3.051    -0.015     26.00
-   CO3-2           9.985e-11   8.681e-11   -10.001   -10.061    -0.061     -3.20
-H(0)          2.882e-36
-   H2              1.441e-36   1.441e-36   -35.841   -35.841     0.000     28.48
-O(0)          6.684e-14
-   O2              3.342e-14   3.343e-14   -13.476   -13.476     0.000     31.42
+   HCO3-           9.213e-04   8.897e-04    -3.036    -3.051    -0.015     26.01
+   CO3-2           9.780e-11   8.502e-11   -10.010   -10.070    -0.061     -0.86
+H(0)          2.005e-14
+   H2              1.003e-14   1.003e-14   -13.999   -13.999     0.000     28.48
+O(0)          0.000e+00
+   O2              0.000e+00   0.000e+00   -57.161   -57.161     0.000     31.42
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(323 K, 238 atm)
 
-  CH4(g)         -105.71   -108.82   -3.10  CH4
+  CH4(g)          -18.34    -21.45   -3.10  CH4
   CO2(g)            1.94      0.09   -1.85  CO2	 Pressure 236.6 atm, phi 0.365
-  H2(g)           -32.59    -35.84   -3.25  H2
+  H2(g)           -10.75    -14.00   -3.25  H2
   H2O(g)           -0.86     -0.01    0.85  H2O	 Pressure   1.7 atm, phi 0.081
-  O2(g)           -10.32    -13.48   -3.15  O2
+  O2(g)           -54.01    -57.16   -3.15  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -4776,7 +4820,7 @@ Total pressure: 278.39      atmospheres          (Peng-Robinson calculation)
 Component         log P           P    phi     Initial       Final       Delta
 
 CO2(g)             2.44   2.763e+02  0.338   1.867e+01   1.963e+01   9.627e-01
-H2O(g)             0.32   2.087e+00  0.069   1.366e-01   1.482e-01   1.162e-02
+H2O(g)             0.32   2.086e+00  0.069   1.366e-01   1.482e-01   1.162e-02
 
 -----------------------------Solution composition------------------------------
 
@@ -4787,52 +4831,53 @@ H2O(g)             0.32   2.087e+00  0.069   1.366e-01   1.482e-01   1.162e-02
 ----------------------------Description of solution----------------------------
 
                                        pH  =   3.036      Charge balance
-                                       pe  =  13.220      Adjusted to redox equilibrium
-      Specific Conductance (�S/cm,  50�C)  = 503
-                          Density (g/cm�)  =   1.01120
+                                       pe  =   2.093      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm,  50°C)  = 481
+                          Density (g/cm³)  =   1.01120
                                Volume (L)  =   1.04594
+                        Viscosity (mPa s)  =   0.55265
                         Activity of water  =   0.978
-                 Ionic strength (mol/kgw)  =   9.524e-04
+                 Ionic strength (mol/kgw)  =   9.522e-04
                        Mass of water (kg)  =   9.973e-01
-                 Total alkalinity (eq/kg)  =   1.216e-09
+                 Total alkalinity (eq/kg)  =   1.217e-09
                        Total CO2 (mol/kg)  =   1.374e+00
-                         Temperature (�C)  =  50.00
+                         Temperature (°C)  =  50.00
                            Pressure (atm)  = 278.39
                   Electrical balance (eq)  =  -1.213e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  88
+                               Iterations  =  86
                                   Total H  = 1.107160e+02
-                                  Total O  = 5.809927e+01
+                                  Total O  = 5.809945e+01
 
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm�/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
-   H+              9.524e-04   9.203e-04    -3.021    -3.036    -0.015      0.00
-   OH-             7.596e-11   7.327e-11   -10.119   -10.135    -0.016     -4.08
+   H+              9.522e-04   9.202e-04    -3.021    -3.036    -0.015      0.00
+   OH-             7.597e-11   7.328e-11   -10.119   -10.135    -0.016     -4.08
    H2O             5.551e+01   9.776e-01     1.744    -0.010     0.000     18.02
-C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -108.951  -108.951     0.000     37.48
+C(-4)         1.157e-20
+   CH4             1.157e-20   1.158e-20   -19.936   -19.936     0.000     37.48
 C(4)          1.374e+00
    CO2             1.255e+00   1.255e+00     0.099     0.099     0.000     35.37
    (CO2)2          5.915e-02   5.916e-02    -1.228    -1.228     0.000     70.73
-   HCO3-           9.524e-04   9.192e-04    -3.021    -3.037    -0.015     26.04
-   CO3-2           1.042e-10   9.045e-11    -9.982   -10.044    -0.062     -2.86
-H(0)          2.574e-36
-   H2              1.287e-36   1.287e-36   -35.891   -35.890     0.000     28.46
-O(0)          7.740e-14
-   O2              3.870e-14   3.871e-14   -13.412   -13.412     0.000     31.34
+   HCO3-           9.522e-04   9.191e-04    -3.021    -3.037    -0.015     26.08
+   CO3-2           1.017e-10   8.828e-11    -9.993   -10.054    -0.062     -0.51
+H(0)          4.614e-14
+   H2              2.307e-14   2.308e-14   -13.637   -13.637     0.000     28.46
+O(0)          0.000e+00
+   O2              0.000e+00   0.000e+00   -57.919   -57.919     0.000     31.34
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(323 K, 278 atm)
 
-  CH4(g)         -105.82   -108.95   -3.13  CH4
+  CH4(g)          -16.81    -19.94   -3.13  CH4
   CO2(g)            1.97      0.10   -1.87  CO2	 Pressure 276.3 atm, phi 0.338
-  H2(g)           -32.62    -35.89   -3.27  H2
+  H2(g)           -10.37    -13.64   -3.27  H2
   H2O(g)           -0.84     -0.01    0.83  H2O	 Pressure   2.1 atm, phi 0.069
-  O2(g)           -10.24    -13.41   -3.17  O2
+  O2(g)           -54.75    -57.92   -3.17  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -4846,6 +4891,18 @@ WARNING: Numerical method failed with this set of convergence parameters.
 
 WARNING: Trying smaller step size, pe step size 10, 5 ... 
 
+WARNING: Maximum iterations exceeded, 200
+
+WARNING: Numerical method failed with this set of convergence parameters.
+
+WARNING: Trying reduced tolerance 1e-16 ...
+
+WARNING: Maximum iterations exceeded, 200
+
+WARNING: Numerical method failed with this set of convergence parameters.
+
+WARNING: Trying increased tolerance 1e-14 ...
+
 Using solution 1.	
 Using gas phase 1.	
 Using temperature 2.	
@@ -4867,7 +4924,7 @@ Reaction 1.
 
 -----------------------------------Gas phase-----------------------------------
 
-Total pressure: 328.13      atmospheres          (Peng-Robinson calculation)
+Total pressure: 328.12      atmospheres          (Peng-Robinson calculation)
     Gas volume:   1.00e+00 liters
   Molar volume:   4.82e-02 liters/mole
    P * Vm / RT:  0.59639  (Compressibility Factor Z) 
@@ -4888,52 +4945,53 @@ H2O(g)             0.40   2.523e+00  0.059   1.482e-01   1.595e-01   1.130e-02
 ----------------------------Description of solution----------------------------
 
                                        pH  =   3.020      Charge balance
-                                       pe  =  14.375      Adjusted to redox equilibrium
-      Specific Conductance (�S/cm,  50�C)  = 522
-                          Density (g/cm�)  =   1.01357
-                               Volume (L)  =   1.04506
+                                       pe  =   1.050      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm,  50°C)  = 499
+                          Density (g/cm³)  =   1.01357
+                               Volume (L)  =   1.04507
+                        Viscosity (mPa s)  =   0.55377
                         Activity of water  =   0.977
-                 Ionic strength (mol/kgw)  =   9.899e-04
+                 Ionic strength (mol/kgw)  =   9.895e-04
                        Mass of water (kg)  =   9.971e-01
-                 Total alkalinity (eq/kg)  =   1.216e-09
+                 Total alkalinity (eq/kg)  =   1.217e-09
                        Total CO2 (mol/kg)  =   1.416e+00
-                         Temperature (�C)  =  50.00
-                           Pressure (atm)  = 328.13
-                  Electrical balance (eq)  =  -1.212e-09
+                         Temperature (°C)  =  50.00
+                           Pressure (atm)  = 328.12
+                  Electrical balance (eq)  =  -1.213e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  17
+                               Iterations  =  39 (542 overall)
                                   Total H  = 1.106934e+02
-                                  Total O  = 5.816978e+01
+                                  Total O  = 5.816997e+01
 
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm�/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
-   H+              9.899e-04   9.560e-04    -3.004    -3.020    -0.015      0.00
-   OH-             7.622e-11   7.347e-11   -10.118   -10.134    -0.016     -4.12
+   H+              9.895e-04   9.557e-04    -3.005    -3.020    -0.015      0.00
+   OH-             7.624e-11   7.349e-11   -10.118   -10.134    -0.016     -4.12
    H2O             5.551e+01   9.770e-01     1.744    -0.010     0.000     17.98
-C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -118.083  -118.083     0.000     37.50
+C(-4)         3.320e-12
+   CH4             3.320e-12   3.321e-12   -11.479   -11.479     0.000     37.50
 C(4)          1.416e+00
-   CO2             1.290e+00   1.290e+00     0.110     0.111     0.000     35.32
+   CO2             1.290e+00   1.290e+00     0.111     0.111     0.000     35.32
    (CO2)2          6.246e-02   6.248e-02    -1.204    -1.204     0.000     70.63
-   HCO3-           9.899e-04   9.548e-04    -3.004    -3.020    -0.016     26.10
-   CO3-2           1.098e-10   9.508e-11    -9.959   -10.022    -0.063     -2.46
-H(0)          1.285e-38
-   H2              6.426e-39   6.427e-39   -38.192   -38.192     0.000     28.45
-O(0)          2.812e-09
-   O2              1.406e-09   1.406e-09    -8.852    -8.852     0.000     31.25
+   HCO3-           9.895e-04   9.545e-04    -3.005    -3.020    -0.016     26.15
+   CO3-2           1.067e-10   9.238e-11    -9.972   -10.034    -0.063     -0.08
+H(0)          5.756e-12
+   H2              2.878e-12   2.879e-12   -11.541   -11.541     0.000     28.45
+O(0)          0.000e+00
+   O2              0.000e+00   0.000e+00   -62.154   -62.154     0.000     31.25
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(323 K, 328 atm)
 
-  CH4(g)         -114.92   -118.08   -3.16  CH4
+  CH4(g)           -8.32    -11.48   -3.16  CH4
   CO2(g)            2.01      0.11   -1.90  CO2	 Pressure 325.6 atm, phi 0.315
-  H2(g)           -34.90    -38.19   -3.29  H2
+  H2(g)            -8.25    -11.54   -3.29  H2
   H2O(g)           -0.83     -0.01    0.82  H2O	 Pressure   2.5 atm, phi 0.059
-  O2(g)            -5.65     -8.85   -3.20  O2
+  O2(g)           -58.96    -62.15   -3.20  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -4968,10 +5026,10 @@ Reaction 1.
 
 -----------------------------------Gas phase-----------------------------------
 
-Total pressure: 389.63      atmospheres          (Peng-Robinson calculation)
+Total pressure: 389.62      atmospheres          (Peng-Robinson calculation)
     Gas volume:   1.00e+00 liters
   Molar volume:   4.61e-02 liters/mole
-   P * Vm / RT:  0.67666  (Compressibility Factor Z) 
+   P * Vm / RT:  0.67665  (Compressibility Factor Z) 
 
                                                         Moles in gas
                                             ----------------------------------
@@ -4988,53 +5046,54 @@ H2O(g)             0.48   3.055e+00  0.050   1.595e-01   1.702e-01   1.071e-02
 
 ----------------------------Description of solution----------------------------
 
-                                       pH  =   3.000      Charge balance
-                                       pe  =  14.394      Adjusted to redox equilibrium
-      Specific Conductance (�S/cm,  50�C)  = 544
-                          Density (g/cm�)  =   1.01643
-                               Volume (L)  =   1.04386
+                                       pH  =   3.001      Charge balance
+                                       pe  =   1.065      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm,  50°C)  = 520
+                          Density (g/cm³)  =   1.01643
+                               Volume (L)  =   1.04387
+                        Viscosity (mPa s)  =   0.55518
                         Activity of water  =   0.976
                  Ionic strength (mol/kgw)  =   1.035e-03
                        Mass of water (kg)  =   9.969e-01
-                 Total alkalinity (eq/kg)  =   1.216e-09
+                 Total alkalinity (eq/kg)  =   1.217e-09
                        Total CO2 (mol/kg)  =   1.461e+00
-                         Temperature (�C)  =  50.00
-                           Pressure (atm)  = 389.63
-                  Electrical balance (eq)  =  -1.212e-09
+                         Temperature (°C)  =  50.00
+                           Pressure (atm)  = 389.62
+                  Electrical balance (eq)  =  -1.213e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  17
+                               Iterations  =  36 (137 overall)
                                   Total H  = 1.106719e+02
-                                  Total O  = 5.824809e+01
+                                  Total O  = 5.824829e+01
 
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm�/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
-   H+              1.035e-03   9.993e-04    -2.985    -3.000    -0.015      0.00
-   OH-             7.675e-11   7.393e-11   -10.115   -10.131    -0.016     -4.17
+   H+              1.035e-03   9.987e-04    -2.985    -3.001    -0.015      0.00
+   OH-             7.679e-11   7.398e-11   -10.115   -10.131    -0.016     -4.17
    H2O             5.551e+01   9.763e-01     1.744    -0.010     0.000     17.94
-C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -118.100  -118.100     0.000     37.52
+C(-4)         3.353e-12
+   CH4             3.353e-12   3.354e-12   -11.475   -11.474     0.000     37.52
 C(4)          1.461e+00
    CO2             1.327e+00   1.328e+00     0.123     0.123     0.000     35.26
    (CO2)2          6.615e-02   6.616e-02    -1.179    -1.179     0.000     70.51
-   HCO3-           1.035e-03   9.980e-04    -2.985    -3.001    -0.016     26.17
-   CO3-2           1.169e-10   1.010e-10    -9.932    -9.996    -0.064     -1.98
-H(0)          1.209e-38
-   H2              6.047e-39   6.048e-39   -38.218   -38.218     0.000     28.42
-O(0)          2.813e-09
-   O2              1.406e-09   1.407e-09    -8.852    -8.852     0.000     31.14
+   HCO3-           1.035e-03   9.974e-04    -2.985    -3.001    -0.016     26.25
+   CO3-2           1.130e-10   9.757e-11    -9.947   -10.011    -0.064      0.44
+H(0)          5.483e-12
+   H2              2.741e-12   2.742e-12   -11.562   -11.562     0.000     28.42
+O(0)          0.000e+00
+   O2              0.000e+00   0.000e+00   -62.165   -62.165     0.000     31.14
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(323 K, 390 atm)
 
-  CH4(g)         -114.90   -118.10   -3.20  CH4
+  CH4(g)           -8.28    -11.47   -3.20  CH4
   CO2(g)            2.06      0.12   -1.94  CO2	 Pressure 386.6 atm, phi 0.296
-  H2(g)           -34.90    -38.22   -3.32  H2
+  H2(g)            -8.24    -11.56   -3.32  H2
   H2O(g)           -0.81     -0.01    0.80  H2O	 Pressure   3.1 atm, phi 0.050
-  O2(g)            -5.62     -8.85   -3.23  O2
+  O2(g)           -58.94    -62.16   -3.23  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -5069,73 +5128,74 @@ Reaction 1.
 
 -----------------------------------Gas phase-----------------------------------
 
-Total pressure: 464.74      atmospheres          (Peng-Robinson calculation)
+Total pressure: 465.50      atmospheres          (Peng-Robinson calculation)
     Gas volume:   1.00e+00 liters
   Molar volume:   4.41e-02 liters/mole
-   P * Vm / RT:  0.77367  (Compressibility Factor Z) 
+   P * Vm / RT:  0.77414  (Compressibility Factor Z) 
 
                                                         Moles in gas
                                             ----------------------------------
 Component         log P           P    phi     Initial       Final       Delta
 
-CO2(g)             2.66   4.615e+02  0.282   2.154e+01   2.249e+01   9.504e-01
-H2O(g)             0.51   3.251e+00  0.050   1.702e-01   1.585e-01  -1.176e-02
+CO2(g)             2.66   4.618e+02  0.282   2.154e+01   2.250e+01   9.520e-01
+H2O(g)             0.57   3.696e+00  0.044   1.702e-01   1.801e-01   9.820e-03
 
 -----------------------------Solution composition------------------------------
 
 	Elements           Molality       Moles
 
-	C                 1.510e+00   1.506e+00
+	C                 1.509e+00   1.504e+00
 
 ----------------------------Description of solution----------------------------
 
                                        pH  =   2.978      Charge balance
-                                       pe  =  14.415      Adjusted to redox equilibrium
-      Specific Conductance (�S/cm,  50�C)  = 571
-                          Density (g/cm�)  =   1.01983
-                               Volume (L)  =   1.04273
+                                       pe  =   1.082      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm,  50°C)  = 546
+                          Density (g/cm³)  =   1.01986
+                               Volume (L)  =   1.04226
+                        Viscosity (mPa s)  =   0.55696
                         Activity of water  =   0.976
-                 Ionic strength (mol/kgw)  =   1.091e-03
-                       Mass of water (kg)  =   9.971e-01
-                 Total alkalinity (eq/kg)  =   1.216e-09
-                       Total CO2 (mol/kg)  =   1.510e+00
-                         Temperature (�C)  =  50.00
-                           Pressure (atm)  = 464.74
-                  Electrical balance (eq)  =  -1.212e-09
+                 Ionic strength (mol/kgw)  =   1.090e-03
+                       Mass of water (kg)  =   9.967e-01
+                 Total alkalinity (eq/kg)  =   1.217e-09
+                       Total CO2 (mol/kg)  =   1.509e+00
+                         Temperature (°C)  =  50.00
+                           Pressure (atm)  = 465.50
+                  Electrical balance (eq)  =  -1.213e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  21
-                                  Total H  = 1.106955e+02
-                                  Total O  = 5.835905e+01
+                               Iterations  =  36 (137 overall)
+                                  Total H  = 1.106523e+02
+                                  Total O  = 5.833443e+01
 
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm�/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
-   H+              1.091e-03   1.052e-03    -2.962    -2.978    -0.016      0.00
-   OH-             7.762e-11   7.471e-11   -10.110   -10.127    -0.017     -4.22
+   H+              1.090e-03   1.051e-03    -2.963    -2.978    -0.016      0.00
+   OH-             7.774e-11   7.483e-11   -10.109   -10.126    -0.017     -4.22
    H2O             5.551e+01   9.755e-01     1.744    -0.011     0.000     17.88
-C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -118.123  -118.122     0.000     37.55
-C(4)          1.510e+00
-   CO2             1.368e+00   1.369e+00     0.136     0.136     0.000     35.19
-   (CO2)2          7.030e-02   7.032e-02    -1.153    -1.153     0.000     70.37
-   HCO3-           1.091e-03   1.051e-03    -2.962    -2.979    -0.016     26.25
-   CO3-2           1.260e-10   1.084e-10    -9.900    -9.965    -0.065     -1.42
-H(0)          1.123e-38
-   H2              5.616e-39   5.618e-39   -38.251   -38.250     0.000     28.40
-O(0)          2.812e-09
-   O2              1.406e-09   1.406e-09    -8.852    -8.852     0.000     31.01
+C(-4)         3.393e-12
+   CH4             3.393e-12   3.394e-12   -11.469   -11.469     0.000     37.55
+C(4)          1.509e+00
+   CO2             1.368e+00   1.368e+00     0.136     0.136     0.000     35.18
+   (CO2)2          7.022e-02   7.023e-02    -1.154    -1.153     0.000     70.37
+   HCO3-           1.090e-03   1.050e-03    -2.963    -2.979    -0.016     26.36
+   CO3-2           1.210e-10   1.041e-10    -9.917    -9.982    -0.065      1.04
+H(0)          5.171e-12
+   H2              2.586e-12   2.586e-12   -11.587   -11.587     0.000     28.39
+O(0)          0.000e+00
+   O2              0.000e+00   0.000e+00   -62.179   -62.179     0.000     31.01
 
 ------------------------------Saturation indices-------------------------------
 
-  Phase               SI** log IAP   log K(323 K, 465 atm)
+  Phase               SI** log IAP   log K(323 K, 466 atm)
 
-  CH4(g)         -114.88   -118.12   -3.24  CH4
-  CO2(g)            2.11      0.14   -1.98  CO2	 Pressure 461.5 atm, phi 0.282
-  H2(g)           -34.90    -38.25   -3.35  H2
-  H2O(g)           -0.79     -0.01    0.78  H2O	 Pressure   3.3 atm, phi 0.050
-  O2(g)            -5.59     -8.85   -3.27  O2
+  CH4(g)           -8.22    -11.47   -3.25  CH4
+  CO2(g)            2.11      0.14   -1.98  CO2	 Pressure 461.8 atm, phi 0.282
+  H2(g)            -8.23    -11.59   -3.35  H2
+  H2O(g)           -0.79     -0.01    0.78  H2O	 Pressure   3.7 atm, phi 0.044
+  O2(g)           -58.91    -62.18   -3.27  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -5170,73 +5230,74 @@ Reaction 1.
 
 -----------------------------------Gas phase-----------------------------------
 
-Total pressure: 556.93      atmospheres          (Peng-Robinson calculation)
+Total pressure: 559.08      atmospheres          (Peng-Robinson calculation)
     Gas volume:   1.00e+00 liters
-  Molar volume:   4.24e-02 liters/mole
-   P * Vm / RT:  0.89038  (Compressibility Factor Z) 
+  Molar volume:   4.23e-02 liters/mole
+   P * Vm / RT:  0.89211  (Compressibility Factor Z) 
 
                                                         Moles in gas
                                             ----------------------------------
 Component         log P           P    phi     Initial       Final       Delta
 
-CO2(g)             2.74   5.535e+02  0.274   2.249e+01   2.344e+01   9.475e-01
-H2O(g)             0.54   3.452e+00  0.050   1.585e-01   1.462e-01  -1.226e-02
+CO2(g)             2.74   5.546e+02  0.274   2.250e+01   2.344e+01   9.489e-01
+H2O(g)             0.65   4.462e+00  0.039   1.801e-01   1.886e-01   8.574e-03
 
 -----------------------------Solution composition------------------------------
 
 	Elements           Molality       Moles
 
-	C                 1.562e+00   1.558e+00
+	C                 1.561e+00   1.555e+00
 
 ----------------------------Description of solution----------------------------
 
-                                       pH  =   2.952      Charge balance
-                                       pe  =  14.439      Adjusted to redox equilibrium
-      Specific Conductance (�S/cm,  50�C)  = 604
-                          Density (g/cm�)  =   1.02388
-                               Volume (L)  =   1.04108
+                                       pH  =   2.953      Charge balance
+                                       pe  =   1.102      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm,  50°C)  = 578
+                          Density (g/cm³)  =   1.02396
+                               Volume (L)  =   1.04013
+                        Viscosity (mPa s)  =   0.55922
                         Activity of water  =   0.975
-                 Ionic strength (mol/kgw)  =   1.158e-03
-                       Mass of water (kg)  =   9.973e-01
-                 Total alkalinity (eq/kg)  =   1.215e-09
-                       Total CO2 (mol/kg)  =   1.562e+00
-                         Temperature (�C)  =  50.00
-                           Pressure (atm)  = 556.93
-                  Electrical balance (eq)  =  -1.212e-09
+                 Ionic strength (mol/kgw)  =   1.157e-03
+                       Mass of water (kg)  =   9.966e-01
+                 Total alkalinity (eq/kg)  =   1.217e-09
+                       Total CO2 (mol/kg)  =   1.561e+00
+                         Temperature (°C)  =  50.00
+                           Pressure (atm)  = 559.08
+                  Electrical balance (eq)  =  -1.213e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  23
-                                  Total H  = 1.107200e+02
-                                  Total O  = 5.847637e+01
+                               Iterations  =  36 (137 overall)
+                                  Total H  = 1.106352e+02
+                                  Total O  = 5.842815e+01
 
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm�/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
-   H+              1.158e-03   1.116e-03    -2.936    -2.952    -0.016      0.00
-   OH-             7.901e-11   7.597e-11   -10.102   -10.119    -0.017     -4.28
+   H+              1.157e-03   1.115e-03    -2.937    -2.953    -0.016      0.00
+   OH-             7.922e-11   7.618e-11   -10.101   -10.118    -0.017     -4.28
    H2O             5.551e+01   9.747e-01     1.744    -0.011     0.000     17.82
-C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -118.152  -118.152     0.000     37.58
-C(4)          1.562e+00
-   CO2             1.412e+00   1.412e+00     0.150     0.150     0.000     35.10
-   (CO2)2          7.482e-02   7.484e-02    -1.126    -1.126     0.000     70.20
-   HCO3-           1.158e-03   1.115e-03    -2.936    -2.953    -0.017     26.35
-   CO3-2           1.375e-10   1.180e-10    -9.862    -9.928    -0.067     -0.75
-H(0)          1.026e-38
-   H2              5.131e-39   5.133e-39   -38.290   -38.290     0.000     28.36
-O(0)          2.811e-09
-   O2              1.406e-09   1.406e-09    -8.852    -8.852     0.000     30.86
+C(-4)         3.438e-12
+   CH4             3.438e-12   3.439e-12   -11.464   -11.464     0.000     37.58
+C(4)          1.561e+00
+   CO2             1.410e+00   1.410e+00     0.149     0.149     0.000     35.10
+   (CO2)2          7.466e-02   7.468e-02    -1.127    -1.127     0.000     70.20
+   HCO3-           1.157e-03   1.113e-03    -2.937    -2.953    -0.017     26.49
+   CO3-2           1.311e-10   1.125e-10    -9.882    -9.949    -0.067      1.76
+H(0)          4.818e-12
+   H2              2.409e-12   2.410e-12   -11.618   -11.618     0.000     28.36
+O(0)          0.000e+00
+   O2              0.000e+00   0.000e+00   -62.197   -62.197     0.000     30.85
 
 ------------------------------Saturation indices-------------------------------
 
-  Phase               SI** log IAP   log K(323 K, 557 atm)
+  Phase               SI** log IAP   log K(323 K, 559 atm)
 
-  CH4(g)         -114.85   -118.15   -3.30  CH4
-  CO2(g)            2.18      0.15   -2.03  CO2	 Pressure 553.5 atm, phi 0.274
-  H2(g)           -34.90    -38.29   -3.39  H2
-  H2O(g)           -0.76     -0.01    0.75  H2O	 Pressure   3.5 atm, phi 0.050
-  O2(g)            -5.54     -8.85   -3.31  O2
+  CH4(g)           -8.16    -11.46   -3.30  CH4
+  CO2(g)            2.18      0.15   -2.03  CO2	 Pressure 554.6 atm, phi 0.274
+  H2(g)            -8.22    -11.62   -3.40  H2
+  H2O(g)           -0.76     -0.01    0.75  H2O	 Pressure   4.5 atm, phi 0.039
+  O2(g)           -58.88    -62.20   -3.31  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -5271,73 +5332,74 @@ Reaction 1.
 
 -----------------------------------Gas phase-----------------------------------
 
-Total pressure: 670.45      atmospheres          (Peng-Robinson calculation)
+Total pressure: 674.65      atmospheres          (Peng-Robinson calculation)
     Gas volume:   1.00e+00 liters
-  Molar volume:   4.08e-02 liters/mole
-   P * Vm / RT:  1.03100  (Compressibility Factor Z) 
+  Molar volume:   4.07e-02 liters/mole
+   P * Vm / RT:  1.03479  (Compressibility Factor Z) 
 
                                                         Moles in gas
                                             ----------------------------------
 Component         log P           P    phi     Initial       Final       Delta
 
-CO2(g)             2.82   6.667e+02  0.272   2.344e+01   2.439e+01   9.452e-01
-H2O(g)             0.57   3.716e+00  0.050   1.462e-01   1.359e-01  -1.032e-02
+CO2(g)             2.83   6.693e+02  0.272   2.344e+01   2.439e+01   9.462e-01
+H2O(g)             0.73   5.366e+00  0.035   1.886e-01   1.956e-01   6.925e-03
 
 -----------------------------Solution composition------------------------------
 
 	Elements           Molality       Moles
 
-	C                 1.617e+00   1.613e+00
+	C                 1.615e+00   1.609e+00
 
 ----------------------------Description of solution----------------------------
 
                                        pH  =   2.923      Charge balance
-                                       pe  =  14.466      Adjusted to redox equilibrium
-      Specific Conductance (�S/cm,  50�C)  = 644
-                          Density (g/cm�)  =   1.02870
-                               Volume (L)  =   1.03873
+                                       pe  =   1.124      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm,  50°C)  = 616
+                          Density (g/cm³)  =   1.02885
+                               Volume (L)  =   1.03737
+                        Viscosity (mPa s)  =   0.56211
                         Activity of water  =   0.974
-                 Ionic strength (mol/kgw)  =   1.241e-03
-                       Mass of water (kg)  =   9.975e-01
-                 Total alkalinity (eq/kg)  =   1.214e-09
-                       Total CO2 (mol/kg)  =   1.617e+00
-                         Temperature (�C)  =  50.00
-                           Pressure (atm)  = 670.45
-                  Electrical balance (eq)  =  -1.211e-09
+                 Ionic strength (mol/kgw)  =   1.240e-03
+                       Mass of water (kg)  =   9.965e-01
+                 Total alkalinity (eq/kg)  =   1.217e-09
+                       Total CO2 (mol/kg)  =   1.615e+00
+                         Temperature (°C)  =  50.00
+                           Pressure (atm)  = 674.65
+                  Electrical balance (eq)  =  -1.213e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  25
-                                  Total H  = 1.107406e+02
-                                  Total O  = 5.859638e+01
+                               Iterations  =  36 (137 overall)
+                                  Total H  = 1.106213e+02
+                                  Total O  = 5.852889e+01
 
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm�/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
-   H+              1.241e-03   1.195e-03    -2.906    -2.923    -0.016      0.00
-   OH-             8.110e-11   7.790e-11   -10.091   -10.108    -0.017     -4.35
-   H2O             5.551e+01   9.738e-01     1.744    -0.012     0.000     17.74
-C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -118.192  -118.192     0.000     37.61
-C(4)          1.617e+00
-   CO2             1.456e+00   1.457e+00     0.163     0.163     0.000     35.00
-   (CO2)2          7.966e-02   7.968e-02    -1.099    -1.099     0.000     70.00
-   HCO3-           1.241e-03   1.193e-03    -2.906    -2.923    -0.017     26.46
-   CO3-2           1.525e-10   1.303e-10    -9.817    -9.885    -0.068      0.03
-H(0)          9.186e-39
-   H2              4.593e-39   4.594e-39   -38.338   -38.338     0.000     28.33
-O(0)          2.811e-09
-   O2              1.405e-09   1.406e-09    -8.852    -8.852     0.000     30.68
+   H+              1.240e-03   1.194e-03    -2.907    -2.923    -0.016      0.00
+   OH-             8.146e-11   7.825e-11   -10.089   -10.107    -0.017     -4.35
+   H2O             5.551e+01   9.739e-01     1.744    -0.011     0.000     17.74
+C(-4)         3.488e-12
+   CH4             3.488e-12   3.489e-12   -11.457   -11.457     0.000     37.61
+C(4)          1.615e+00
+   CO2             1.455e+00   1.455e+00     0.163     0.163     0.000     35.00
+   (CO2)2          7.945e-02   7.947e-02    -1.100    -1.100     0.000     69.99
+   HCO3-           1.240e-03   1.192e-03    -2.907    -2.924    -0.017     26.65
+   CO3-2           1.441e-10   1.231e-10    -9.841    -9.910    -0.068      2.59
+H(0)          4.421e-12
+   H2              2.211e-12   2.211e-12   -11.655   -11.655     0.000     28.33
+O(0)          0.000e+00
+   O2              0.000e+00   0.000e+00   -62.221   -62.220     0.000     30.67
 
 ------------------------------Saturation indices-------------------------------
 
-  Phase               SI** log IAP   log K(323 K, 670 atm)
+  Phase               SI** log IAP   log K(323 K, 675 atm)
 
-  CH4(g)         -114.82   -118.19   -3.37  CH4
-  CO2(g)            2.26      0.16   -2.09  CO2	 Pressure 666.7 atm, phi 0.272
-  H2(g)           -34.89    -38.34   -3.45  H2
-  H2O(g)           -0.73     -0.01    0.72  H2O	 Pressure   3.7 atm, phi 0.050
-  O2(g)            -5.49     -8.85   -3.37  O2
+  CH4(g)           -8.08    -11.46   -3.37  CH4
+  CO2(g)            2.26      0.16   -2.10  CO2	 Pressure 669.3 atm, phi 0.272
+  H2(g)            -8.21    -11.66   -3.45  H2
+  H2O(g)           -0.73     -0.01    0.72  H2O	 Pressure   5.4 atm, phi 0.035
+  O2(g)           -58.85    -62.22   -3.37  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -5372,73 +5434,74 @@ Reaction 1.
 
 -----------------------------------Gas phase-----------------------------------
 
-Total pressure: 810.89      atmospheres          (Peng-Robinson calculation)
+Total pressure: 817.85      atmospheres          (Peng-Robinson calculation)
     Gas volume:   1.00e+00 liters
-  Molar volume:   3.93e-02 liters/mole
-   P * Vm / RT:  1.20116  (Compressibility Factor Z) 
+  Molar volume:   3.92e-02 liters/mole
+   P * Vm / RT:  1.20781  (Compressibility Factor Z) 
 
                                                         Moles in gas
                                             ----------------------------------
 Component         log P           P    phi     Initial       Final       Delta
 
-CO2(g)             2.91   8.068e+02  0.278   2.439e+01   2.533e+01   9.436e-01
-H2O(g)             0.61   4.066e+00  0.050   1.359e-01   1.277e-01  -8.238e-03
+CO2(g)             2.91   8.114e+02  0.278   2.439e+01   2.534e+01   9.442e-01
+H2O(g)             0.81   6.418e+00  0.032   1.956e-01   2.004e-01   4.813e-03
 
 -----------------------------Solution composition------------------------------
 
 	Elements           Molality       Moles
 
-	C                 1.673e+00   1.669e+00
+	C                 1.671e+00   1.665e+00
 
 ----------------------------Description of solution----------------------------
 
                                        pH  =   2.888      Charge balance
-                                       pe  =  14.498      Adjusted to redox equilibrium
-      Specific Conductance (�S/cm,  50�C)  = 693
-                          Density (g/cm�)  =   1.03445
-                               Volume (L)  =   1.03551
+                                       pe  =   1.148      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm,  50°C)  = 663
+                          Density (g/cm³)  =   1.03469
+                               Volume (L)  =   1.03380
+                        Viscosity (mPa s)  =   0.56583
                         Activity of water  =   0.973
-                 Ionic strength (mol/kgw)  =   1.346e-03
-                       Mass of water (kg)  =   9.977e-01
-                 Total alkalinity (eq/kg)  =   1.214e-09
-                       Total CO2 (mol/kg)  =   1.673e+00
-                         Temperature (�C)  =  50.00
-                           Pressure (atm)  = 810.89
-                  Electrical balance (eq)  =  -1.211e-09
+                 Ionic strength (mol/kgw)  =   1.344e-03
+                       Mass of water (kg)  =   9.964e-01
+                 Total alkalinity (eq/kg)  =   1.217e-09
+                       Total CO2 (mol/kg)  =   1.671e+00
+                         Temperature (°C)  =  50.00
+                           Pressure (atm)  = 817.85
+                  Electrical balance (eq)  =  -1.213e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  29
-                                  Total H  = 1.107571e+02
-                                  Total O  = 5.871749e+01
+                               Iterations  =  36 (137 overall)
+                                  Total H  = 1.106117e+02
+                                  Total O  = 5.863558e+01
 
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm�/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
-   H+              1.346e-03   1.294e-03    -2.871    -2.888    -0.017      0.00
-   OH-             8.418e-11   8.075e-11   -10.075   -10.093    -0.018     -4.42
-   H2O             5.551e+01   9.730e-01     1.744    -0.012     0.000     17.65
-C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -118.243  -118.243     0.000     37.65
-C(4)          1.673e+00
-   CO2             1.502e+00   1.503e+00     0.177     0.177     0.000     34.88
-   (CO2)2          8.477e-02   8.480e-02    -1.072    -1.072     0.000     69.77
-   HCO3-           1.346e-03   1.292e-03    -2.871    -2.889    -0.018     26.60
-   CO3-2           1.722e-10   1.463e-10    -9.764    -9.835    -0.071      0.93
-H(0)          8.012e-39
-   H2              4.006e-39   4.007e-39   -38.397   -38.397     0.000     28.29
-O(0)          2.811e-09
-   O2              1.405e-09   1.406e-09    -8.852    -8.852     0.000     30.48
+   H+              1.344e-03   1.293e-03    -2.872    -2.888    -0.017      0.00
+   OH-             8.475e-11   8.130e-11   -10.072   -10.090    -0.018     -4.42
+   H2O             5.551e+01   9.730e-01     1.744    -0.012     0.000     17.64
+C(-4)         3.540e-12
+   CH4             3.540e-12   3.541e-12   -11.451   -11.451     0.000     37.65
+C(4)          1.671e+00
+   CO2             1.501e+00   1.501e+00     0.176     0.176     0.000     34.88
+   (CO2)2          8.454e-02   8.456e-02    -1.073    -1.073     0.000     69.76
+   HCO3-           1.344e-03   1.291e-03    -2.872    -2.889    -0.018     26.83
+   CO3-2           1.610e-10   1.368e-10    -9.793    -9.864    -0.071      3.56
+H(0)          3.980e-12
+   H2              1.990e-12   1.991e-12   -11.701   -11.701     0.000     28.28
+O(0)          0.000e+00
+   O2              0.000e+00   0.000e+00   -62.250   -62.250     0.000     30.47
 
 ------------------------------Saturation indices-------------------------------
 
-  Phase               SI** log IAP   log K(323 K, 811 atm)
+  Phase               SI** log IAP   log K(323 K, 818 atm)
 
-  CH4(g)         -114.78   -118.24   -3.46  CH4
-  CO2(g)            2.35      0.18   -2.17  CO2	 Pressure 806.8 atm, phi 0.278
-  H2(g)           -34.89    -38.40   -3.51  H2
-  H2O(g)           -0.69     -0.01    0.68  H2O	 Pressure   4.1 atm, phi 0.050
-  O2(g)            -5.42     -8.85   -3.43  O2
+  CH4(g)           -7.99    -11.45   -3.46  CH4
+  CO2(g)            2.35      0.18   -2.18  CO2	 Pressure 811.4 atm, phi 0.278
+  H2(g)            -8.19    -11.70   -3.51  H2
+  H2O(g)           -0.69     -0.01    0.68  H2O	 Pressure   6.4 atm, phi 0.032
+  O2(g)           -58.81    -62.25   -3.44  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -5510,16 +5573,15 @@ H2O(g)            -0.42   3.792e-01  0.996   0.000e+00   1.332e-02   1.332e-02
 
                                        pH  =   6.344      Charge balance
                                        pe  =   7.913      Adjusted to redox equilibrium
-      Specific Conductance (�S/cm,  75�C)  = 0
-                          Density (g/cm�)  =   0.97481
+      Specific Conductance (µS/cm,  75°C)  = 0
+                          Density (g/cm³)  =   0.97481
                                Volume (L)  =   1.02560
+                        Viscosity (mPa s)  =   0.37740
                         Activity of water  =   1.000
                  Ionic strength (mol/kgw)  =   4.534e-07
                        Mass of water (kg)  =   9.998e-01
                  Total alkalinity (eq/kg)  =   1.217e-09
-                    Total carbon (mol/kg)  =   0.000e+00
-                       Total CO2 (mol/kg)  =   0.000e+00
-                         Temperature (�C)  =  75.00
+                         Temperature (°C)  =  75.00
                            Pressure (atm)  =  0.38
                   Electrical balance (eq)  =  -1.217e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.13
@@ -5530,7 +5592,7 @@ H2O(g)            -0.42   3.792e-01  0.996   0.000e+00   1.332e-02   1.332e-02
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm�/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
    OH-             4.540e-07   4.536e-07    -6.343    -6.343    -0.000     -4.48
    H+              4.528e-07   4.524e-07    -6.344    -6.344    -0.000      0.00
@@ -5595,52 +5657,53 @@ H2O(g)            -0.36   4.356e-01  0.874   1.332e-02   1.642e-02   3.100e-03
 ----------------------------Description of solution----------------------------
 
                                        pH  =   3.465      Charge balance
-                                       pe  =  10.803      Adjusted to redox equilibrium
-      Specific Conductance (�S/cm,  75�C)  = 234
-                          Density (g/cm�)  =   0.97762
+                                       pe  =  10.794      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm,  75°C)  = 217
+                          Density (g/cm³)  =   0.97762
                                Volume (L)  =   1.03384
+                        Viscosity (mPa s)  =   0.37807
                         Activity of water  =   0.996
                  Ionic strength (mol/kgw)  =   3.505e-04
                        Mass of water (kg)  =   9.997e-01
-                 Total alkalinity (eq/kg)  =   1.216e-09
+                 Total alkalinity (eq/kg)  =   1.217e-09
                        Total CO2 (mol/kg)  =   2.500e-01
-                         Temperature (�C)  =  75.00
+                         Temperature (°C)  =  75.00
                            Pressure (atm)  = 20.33
                   Electrical balance (eq)  =  -1.216e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
                                Iterations  =  33
                                   Total H  = 1.109796e+02
-                                  Total O  = 5.598961e+01
+                                  Total O  = 5.598962e+01
 
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm�/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
    H+              3.505e-04   3.425e-04    -3.455    -3.465    -0.010      0.00
-   OH-             6.207e-10   6.061e-10    -9.207    -9.217    -0.010     -4.53
+   OH-             6.206e-10   6.060e-10    -9.207    -9.218    -0.010     -4.53
    H2O             5.551e+01   9.958e-01     1.744    -0.002     0.000     18.46
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00   -96.569   -96.569     0.000     39.08
+   CH4             0.000e+00   0.000e+00   -96.500   -96.500     0.000     39.08
 C(4)          2.500e-01
    CO2             2.422e-01   2.422e-01    -0.616    -0.616     0.000     37.04
    (CO2)2          3.732e-03   3.732e-03    -2.428    -2.428     0.000     74.08
-   HCO3-           3.505e-04   3.423e-04    -3.455    -3.466    -0.010     25.64
-   CO3-2           8.420e-11   7.664e-11   -10.075   -10.116    -0.041     -8.14
-H(0)          2.640e-32
-   H2              1.320e-32   1.320e-32   -31.879   -31.879     0.000     28.57
-O(0)          3.016e-15
-   O2              1.508e-15   1.508e-15   -14.822   -14.822     0.000     32.93
+   HCO3-           3.505e-04   3.424e-04    -3.455    -3.466    -0.010     25.37
+   CO3-2           8.397e-11   7.644e-11   -10.076   -10.117    -0.041     -4.45
+H(0)          2.746e-32
+   H2              1.373e-32   1.373e-32   -31.862   -31.862     0.000     28.57
+O(0)          2.786e-15
+   O2              1.393e-15   1.393e-15   -14.856   -14.856     0.000     32.93
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(348 K,  20 atm)
 
-  CH4(g)          -93.54    -96.57   -3.02  CH4
+  CH4(g)          -93.48    -96.50   -3.02  CH4
   CO2(g)            1.27     -0.62   -1.88  CO2	 Pressure  19.9 atm, phi 0.933
-  H2(g)           -28.74    -31.88   -3.14  H2
+  H2(g)           -28.72    -31.86   -3.14  H2
   H2O(g)           -0.42     -0.00    0.42  H2O	 Pressure   0.4 atm, phi 0.874
-  O2(g)           -11.71    -14.82   -3.11  O2
+  O2(g)           -11.75    -14.86   -3.11  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -5689,52 +5752,53 @@ H2O(g)            -0.30   4.993e-01  0.769   1.642e-02   2.026e-02   3.838e-03
 ----------------------------Description of solution----------------------------
 
                                        pH  =   3.339      Charge balance
-                                       pe  =   2.398      Adjusted to redox equilibrium
-      Specific Conductance (�S/cm,  75�C)  = 314
-                          Density (g/cm�)  =   0.97995
+                                       pe  =  11.044      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm,  75°C)  = 290
+                          Density (g/cm³)  =   0.97995
                                Volume (L)  =   1.04028
+                        Viscosity (mPa s)  =   0.37860
                         Activity of water  =   0.993
-                 Ionic strength (mol/kgw)  =   4.702e-04
+                 Ionic strength (mol/kgw)  =   4.703e-04
                        Mass of water (kg)  =   9.996e-01
-                 Total alkalinity (eq/kg)  =   1.217e-09
+                 Total alkalinity (eq/kg)  =   1.216e-09
                        Total CO2 (mol/kg)  =   4.496e-01
-                         Temperature (�C)  =  75.00
+                         Temperature (°C)  =  75.00
                            Pressure (atm)  = 38.71
                   Electrical balance (eq)  =  -1.216e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  34
+                               Iterations  =  28
                                   Total H  = 1.109719e+02
-                                  Total O  = 5.638483e+01
+                                  Total O  = 5.638485e+01
 
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm�/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
-   H+              4.702e-04   4.579e-04    -3.328    -3.339    -0.011      0.00
-   OH-             4.713e-10   4.586e-10    -9.327    -9.339    -0.012     -4.59
+   H+              4.703e-04   4.580e-04    -3.328    -3.339    -0.011      0.00
+   OH-             4.713e-10   4.585e-10    -9.327    -9.339    -0.012     -4.59
    H2O             5.551e+01   9.925e-01     1.744    -0.003     0.000     18.45
-C(-4)         8.173e-29
-   CH4             8.173e-29   8.174e-29   -28.088   -28.088     0.000     39.07
+C(-4)         0.000e+00
+   CH4             0.000e+00   0.000e+00   -97.254   -97.254     0.000     39.07
 C(4)          4.496e-01
    CO2             4.260e-01   4.261e-01    -0.371    -0.371     0.000     37.01
    (CO2)2          1.155e-02   1.155e-02    -1.937    -1.937     0.000     74.01
-   HCO3-           4.702e-04   4.576e-04    -3.328    -3.339    -0.012     25.68
-   CO3-2           8.724e-11   7.829e-11   -10.059   -10.106    -0.047     -7.92
-H(0)          2.982e-15
-   H2              1.491e-15   1.491e-15   -14.826   -14.826     0.000     28.56
-O(0)          0.000e+00
-   O2              0.000e+00   0.000e+00   -48.945   -48.945     0.000     32.88
+   HCO3-           4.703e-04   4.577e-04    -3.328    -3.339    -0.012     25.42
+   CO3-2           8.679e-11   7.788e-11   -10.062   -10.109    -0.047     -4.22
+H(0)          1.524e-32
+   H2              7.619e-33   7.619e-33   -32.118   -32.118     0.000     28.56
+O(0)          8.689e-15
+   O2              4.345e-15   4.345e-15   -14.362   -14.362     0.000     32.88
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(348 K,  39 atm)
 
-  CH4(g)          -25.05    -28.09   -3.04  CH4
+  CH4(g)          -94.22    -97.25   -3.04  CH4
   CO2(g)            1.52     -0.37   -1.89  CO2	 Pressure  38.2 atm, phi 0.875
-  H2(g)           -11.68    -14.83   -3.15  H2
+  H2(g)           -28.97    -32.12   -3.15  H2
   H2O(g)           -0.42     -0.00    0.41  H2O	 Pressure   0.5 atm, phi 0.769
-  O2(g)           -45.83    -48.95   -3.12  O2
+  O2(g)           -11.25    -14.36   -3.12  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -5783,52 +5847,53 @@ H2O(g)            -0.24   5.707e-01  0.679   2.026e-02   2.494e-02   4.679e-03
 ----------------------------Description of solution----------------------------
 
                                        pH  =   3.275      Charge balance
-                                       pe  =  10.947      Adjusted to redox equilibrium
-      Specific Conductance (�S/cm,  75�C)  = 364
-                          Density (g/cm�)  =   0.98185
+                                       pe  =  11.156      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm,  75°C)  = 337
+                          Density (g/cm³)  =   0.98185
                                Volume (L)  =   1.04514
+                        Viscosity (mPa s)  =   0.37908
                         Activity of water  =   0.990
-                 Ionic strength (mol/kgw)  =   5.460e-04
+                 Ionic strength (mol/kgw)  =   5.461e-04
                        Mass of water (kg)  =   9.995e-01
-                 Total alkalinity (eq/kg)  =   1.217e-09
+                 Total alkalinity (eq/kg)  =   1.216e-09
                        Total CO2 (mol/kg)  =   6.050e-01
-                         Temperature (�C)  =  75.00
+                         Temperature (°C)  =  75.00
                            Pressure (atm)  = 55.38
-                  Electrical balance (eq)  =  -1.217e-09
+                  Electrical balance (eq)  =  -1.216e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  30
+                               Iterations  =  26
                                   Total H  = 1.109626e+02
-                                  Total O  = 5.669062e+01
+                                  Total O  = 5.669067e+01
 
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm�/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
-   H+              5.460e-04   5.308e-04    -3.263    -3.275    -0.012      0.00
-   OH-             4.120e-10   4.000e-10    -9.385    -9.398    -0.013     -4.64
+   H+              5.461e-04   5.309e-04    -3.263    -3.275    -0.012      0.00
+   OH-             4.119e-10   3.999e-10    -9.385    -9.398    -0.013     -4.64
    H2O             5.551e+01   9.901e-01     1.744    -0.004     0.000     18.43
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00   -95.848   -95.848     0.000     39.07
+   CH4             0.000e+00   0.000e+00   -97.526   -97.525     0.000     39.07
 C(4)          6.050e-01
-   CO2             5.639e-01   5.640e-01    -0.249    -0.249     0.000     36.98
+   CO2             5.640e-01   5.640e-01    -0.249    -0.249     0.000     36.98
    (CO2)2          2.024e-02   2.024e-02    -1.694    -1.694     0.000     73.95
-   HCO3-           5.460e-04   5.304e-04    -3.263    -3.275    -0.013     25.71
-   CO3-2           8.964e-11   7.981e-11   -10.048   -10.098    -0.050     -7.73
-H(0)          3.153e-32
-   H2              1.576e-32   1.577e-32   -31.802   -31.802     0.000     28.55
-O(0)          1.958e-15
-   O2              9.789e-16   9.790e-16   -15.009   -15.009     0.000     32.83
+   HCO3-           5.461e-04   5.305e-04    -3.263    -3.275    -0.013     25.47
+   CO3-2           8.897e-11   7.921e-11   -10.051   -10.101    -0.050     -4.01
+H(0)          1.200e-32
+   H2              6.002e-33   6.003e-33   -32.222   -32.222     0.000     28.55
+O(0)          1.351e-14
+   O2              6.753e-15   6.754e-15   -14.171   -14.170     0.000     32.83
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(348 K,  55 atm)
 
-  CH4(g)          -92.80    -95.85   -3.05  CH4
+  CH4(g)          -94.48    -97.53   -3.05  CH4
   CO2(g)            1.66     -0.25   -1.90  CO2	 Pressure  54.8 atm, phi 0.825
-  H2(g)           -28.65    -31.80   -3.16  H2
+  H2(g)           -29.07    -32.22   -3.16  H2
   H2O(g)           -0.41     -0.00    0.41  H2O	 Pressure   0.6 atm, phi 0.679
-  O2(g)           -11.88    -15.01   -3.13  O2
+  O2(g)           -11.05    -14.17   -3.13  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -5859,7 +5924,7 @@ Reaction 1.
 Total pressure: 70.32      atmospheres          (Peng-Robinson calculation)
     Gas volume:   1.00e+00 liters
   Molar volume:   3.02e-01 liters/mole
-   P * Vm / RT:  0.74428  (Compressibility Factor Z) 
+   P * Vm / RT:  0.74429  (Compressibility Factor Z) 
 
                                                         Moles in gas
                                             ----------------------------------
@@ -5877,52 +5942,53 @@ H2O(g)            -0.19   6.497e-01  0.601   2.494e-02   3.056e-02   5.615e-03
 ----------------------------Description of solution----------------------------
 
                                        pH  =   3.236      Charge balance
-                                       pe  =  11.250      Adjusted to redox equilibrium
-      Specific Conductance (�S/cm,  75�C)  = 398
-                          Density (g/cm�)  =   0.98339
+                                       pe  =  11.195      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm,  75°C)  = 369
+                          Density (g/cm³)  =   0.98339
                                Volume (L)  =   1.04871
+                        Viscosity (mPa s)  =   0.37950
                         Activity of water  =   0.988
-                 Ionic strength (mol/kgw)  =   5.984e-04
+                 Ionic strength (mol/kgw)  =   5.986e-04
                        Mass of water (kg)  =   9.994e-01
-                 Total alkalinity (eq/kg)  =   1.217e-09
+                 Total alkalinity (eq/kg)  =   1.216e-09
                        Total CO2 (mol/kg)  =   7.238e-01
-                         Temperature (�C)  =  75.00
+                         Temperature (°C)  =  75.00
                            Pressure (atm)  = 70.32
-                  Electrical balance (eq)  =  -1.217e-09
+                  Electrical balance (eq)  =  -1.216e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  24
+                               Iterations  =  23
                                   Total H  = 1.109513e+02
-                                  Total O  = 5.692245e+01
+                                  Total O  = 5.692251e+01
 
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm�/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
-   H+              5.984e-04   5.810e-04    -3.223    -3.236    -0.013      0.00
-   OH-             3.807e-10   3.692e-10    -9.419    -9.433    -0.013     -4.69
+   H+              5.986e-04   5.812e-04    -3.223    -3.236    -0.013      0.00
+   OH-             3.806e-10   3.691e-10    -9.419    -9.433    -0.013     -4.69
    H2O             5.551e+01   9.882e-01     1.744    -0.005     0.000     18.42
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00   -97.898   -97.898     0.000     39.07
+   CH4             0.000e+00   0.000e+00   -97.456   -97.456     0.000     39.07
 C(4)          7.238e-01
-   CO2             6.666e-01   6.667e-01    -0.176    -0.176     0.000     36.95
+   CO2             6.667e-01   6.667e-01    -0.176    -0.176     0.000     36.95
    (CO2)2          2.828e-02   2.829e-02    -1.548    -1.548     0.000     73.90
-   HCO3-           5.984e-04   5.805e-04    -3.223    -3.236    -0.013     25.74
-   CO3-2           9.165e-11   8.118e-11   -10.038   -10.091    -0.053     -7.56
-H(0)          9.191e-33
-   H2              4.596e-33   4.596e-33   -32.338   -32.338     0.000     28.54
-O(0)          2.232e-14
-   O2              1.116e-14   1.116e-14   -13.952   -13.952     0.000     32.79
+   HCO3-           5.986e-04   5.807e-04    -3.223    -3.236    -0.013     25.51
+   CO3-2           9.078e-11   8.041e-11   -10.042   -10.095    -0.053     -3.83
+H(0)          1.185e-32
+   H2              5.925e-33   5.926e-33   -32.227   -32.227     0.000     28.54
+O(0)          1.343e-14
+   O2              6.714e-15   6.715e-15   -14.173   -14.173     0.000     32.79
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(348 K,  70 atm)
 
-  CH4(g)          -94.84    -97.90   -3.05  CH4
+  CH4(g)          -94.40    -97.46   -3.05  CH4
   CO2(g)            1.74     -0.18   -1.91  CO2	 Pressure  69.7 atm, phi 0.782
-  H2(g)           -29.17    -32.34   -3.16  H2
+  H2(g)           -29.06    -32.23   -3.16  H2
   H2O(g)           -0.41     -0.01    0.40  H2O	 Pressure   0.6 atm, phi 0.601
-  O2(g)           -10.82    -13.95   -3.13  O2
+  O2(g)           -11.04    -14.17   -3.13  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -5970,53 +6036,54 @@ H2O(g)            -0.13   7.364e-01  0.534   3.056e-02   3.718e-02   6.627e-03
 
 ----------------------------Description of solution----------------------------
 
-                                       pH  =   3.210      Charge balance
-                                       pe  =  11.308      Adjusted to redox equilibrium
-      Specific Conductance (�S/cm,  75�C)  = 423
-                          Density (g/cm�)  =   0.98464
+                                       pH  =   3.209      Charge balance
+                                       pe  =  11.161      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm,  75°C)  = 392
+                          Density (g/cm³)  =   0.98464
                                Volume (L)  =   1.05128
+                        Viscosity (mPa s)  =   0.37987
                         Activity of water  =   0.987
-                 Ionic strength (mol/kgw)  =   6.362e-04
+                 Ionic strength (mol/kgw)  =   6.365e-04
                        Mass of water (kg)  =   9.993e-01
-                 Total alkalinity (eq/kg)  =   1.217e-09
+                 Total alkalinity (eq/kg)  =   1.216e-09
                        Total CO2 (mol/kg)  =   8.142e-01
-                         Temperature (�C)  =  75.00
+                         Temperature (°C)  =  75.00
                            Pressure (atm)  = 83.65
                   Electrical balance (eq)  =  -1.216e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  19
+                               Iterations  =  21
                                   Total H  = 1.109381e+02
-                                  Total O  = 5.709623e+01
+                                  Total O  = 5.709630e+01
 
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm�/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
-   H+              6.362e-04   6.173e-04    -3.196    -3.210    -0.013      0.00
-   OH-             3.621e-10   3.508e-10    -9.441    -9.455    -0.014     -4.73
+   H+              6.365e-04   6.175e-04    -3.196    -3.209    -0.013      0.00
+   OH-             3.620e-10   3.507e-10    -9.441    -9.455    -0.014     -4.73
    H2O             5.551e+01   9.867e-01     1.744    -0.006     0.000     18.41
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00   -98.112   -98.112     0.000     39.07
+   CH4             0.000e+00   0.000e+00   -96.935   -96.935     0.000     39.07
 C(4)          8.142e-01
    CO2             7.432e-01   7.433e-01    -0.129    -0.129     0.000     36.92
    (CO2)2          3.515e-02   3.516e-02    -1.454    -1.454     0.000     73.85
-   HCO3-           6.362e-04   6.167e-04    -3.196    -3.210    -0.014     25.76
-   CO3-2           9.337e-11   8.242e-11   -10.030   -10.084    -0.054     -7.41
-H(0)          7.835e-33
-   H2              3.917e-33   3.918e-33   -32.407   -32.407     0.000     28.54
-O(0)          2.989e-14
-   O2              1.494e-14   1.494e-14   -13.826   -13.826     0.000     32.75
+   HCO3-           6.365e-04   6.169e-04    -3.196    -3.210    -0.014     25.54
+   CO3-2           9.231e-11   8.148e-11   -10.035   -10.089    -0.054     -3.68
+H(0)          1.543e-32
+   H2              7.713e-33   7.715e-33   -32.113   -32.113     0.000     28.54
+O(0)          7.708e-15
+   O2              3.854e-15   3.855e-15   -14.414   -14.414     0.000     32.75
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(348 K,  84 atm)
 
-  CH4(g)          -95.05    -98.11   -3.06  CH4
+  CH4(g)          -93.87    -96.93   -3.06  CH4
   CO2(g)            1.79     -0.13   -1.92  CO2	 Pressure  82.9 atm, phi 0.746
-  H2(g)           -29.24    -32.41   -3.17  H2
+  H2(g)           -28.94    -32.11   -3.17  H2
   H2O(g)           -0.41     -0.01    0.40  H2O	 Pressure   0.7 atm, phi 0.534
-  O2(g)           -10.69    -13.83   -3.14  O2
+  O2(g)           -11.27    -14.41   -3.14  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -6060,57 +6127,58 @@ H2O(g)            -0.08   8.308e-01  0.476   3.718e-02   4.488e-02   7.699e-03
 
 	Elements           Molality       Moles
 
-	C                 8.832e-01   8.825e-01
+	C                 8.833e-01   8.825e-01
 
 ----------------------------Description of solution----------------------------
 
                                        pH  =   3.191      Charge balance
-                                       pe  =  11.357      Adjusted to redox equilibrium
-      Specific Conductance (�S/cm,  75�C)  = 441
-                          Density (g/cm�)  =   0.98567
+                                       pe  =  11.265      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm,  75°C)  = 409
+                          Density (g/cm³)  =   0.98568
                                Volume (L)  =   1.05312
+                        Viscosity (mPa s)  =   0.38019
                         Activity of water  =   0.986
-                 Ionic strength (mol/kgw)  =   6.646e-04
+                 Ionic strength (mol/kgw)  =   6.648e-04
                        Mass of water (kg)  =   9.992e-01
                  Total alkalinity (eq/kg)  =   1.217e-09
-                       Total CO2 (mol/kg)  =   8.832e-01
-                         Temperature (�C)  =  75.00
+                       Total CO2 (mol/kg)  =   8.833e-01
+                         Temperature (°C)  =  75.00
                            Pressure (atm)  = 95.56
                   Electrical balance (eq)  =  -1.216e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  23
+                               Iterations  =  24
                                   Total H  = 1.109227e+02
-                                  Total O  = 5.722634e+01
+                                  Total O  = 5.722642e+01
 
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm�/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
-   H+              6.646e-04   6.443e-04    -3.177    -3.191    -0.013      0.00
-   OH-             3.501e-10   3.390e-10    -9.456    -9.470    -0.014     -4.77
+   H+              6.648e-04   6.446e-04    -3.177    -3.191    -0.013      0.00
+   OH-             3.500e-10   3.389e-10    -9.456    -9.470    -0.014     -4.77
    H2O             5.551e+01   9.857e-01     1.744    -0.006     0.000     18.40
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00   -98.327   -98.327     0.000     39.06
-C(4)          8.832e-01
-   CO2             8.009e-01   8.010e-01    -0.096    -0.096     0.000     36.90
+   CH4             0.000e+00   0.000e+00   -97.585   -97.585     0.000     39.06
+C(4)          8.833e-01
+   CO2             8.010e-01   8.010e-01    -0.096    -0.096     0.000     36.90
    (CO2)2          4.082e-02   4.083e-02    -1.389    -1.389     0.000     73.80
-   HCO3-           6.646e-04   6.437e-04    -3.177    -3.191    -0.014     25.79
-   CO3-2           9.488e-11   8.354e-11   -10.023   -10.078    -0.055     -7.28
-H(0)          6.735e-33
-   H2              3.368e-33   3.368e-33   -32.473   -32.473     0.000     28.53
-O(0)          3.947e-14
-   O2              1.974e-14   1.974e-14   -13.705   -13.705     0.000     32.72
+   HCO3-           6.648e-04   6.440e-04    -3.177    -3.191    -0.014     25.57
+   CO3-2           9.364e-11   8.245e-11   -10.029   -10.084    -0.055     -3.54
+H(0)          1.032e-32
+   H2              5.162e-33   5.163e-33   -32.287   -32.287     0.000     28.53
+O(0)          1.680e-14
+   O2              8.400e-15   8.401e-15   -14.076   -14.076     0.000     32.72
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(348 K,  96 atm)
 
-  CH4(g)          -95.26    -98.33   -3.07  CH4
+  CH4(g)          -94.52    -97.59   -3.07  CH4
   CO2(g)            1.83     -0.10   -1.93  CO2	 Pressure  94.7 atm, phi 0.714
-  H2(g)           -29.30    -32.47   -3.17  H2
+  H2(g)           -29.11    -32.29   -3.17  H2
   H2O(g)           -0.40     -0.01    0.40  H2O	 Pressure   0.8 atm, phi 0.476
-  O2(g)           -10.56    -13.70   -3.15  O2
+  O2(g)           -10.93    -14.08   -3.15  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -6159,52 +6227,53 @@ H2O(g)            -0.03   9.337e-01  0.426   4.488e-02   5.370e-02   8.815e-03
 ----------------------------Description of solution----------------------------
 
                                        pH  =   3.177      Charge balance
-                                       pe  =  11.396      Adjusted to redox equilibrium
-      Specific Conductance (�S/cm,  75�C)  = 456
-                          Density (g/cm�)  =   0.98654
+                                       pe  =  11.228      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm,  75°C)  = 422
+                          Density (g/cm³)  =   0.98654
                                Volume (L)  =   1.05442
+                        Viscosity (mPa s)  =   0.38049
                         Activity of water  =   0.985
-                 Ionic strength (mol/kgw)  =   6.865e-04
+                 Ionic strength (mol/kgw)  =   6.868e-04
                        Mass of water (kg)  =   9.990e-01
                  Total alkalinity (eq/kg)  =   1.217e-09
                        Total CO2 (mol/kg)  =   9.370e-01
-                         Temperature (�C)  =  75.00
+                         Temperature (°C)  =  75.00
                            Pressure (atm)  = 106.37
                   Electrical balance (eq)  =  -1.216e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
                                Iterations  =  23
                                   Total H  = 1.109050e+02
-                                  Total O  = 5.732466e+01
+                                  Total O  = 5.732475e+01
 
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm�/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
-   H+              6.865e-04   6.653e-04    -3.163    -3.177    -0.014      0.00
-   OH-             3.420e-10   3.309e-10    -9.466    -9.480    -0.014     -4.81
+   H+              6.868e-04   6.656e-04    -3.163    -3.177    -0.014      0.00
+   OH-             3.419e-10   3.308e-10    -9.466    -9.480    -0.014     -4.81
    H2O             5.551e+01   9.848e-01     1.744    -0.007     0.000     18.39
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00   -98.511   -98.511     0.000     39.06
+   CH4             0.000e+00   0.000e+00   -97.164   -97.164     0.000     39.06
 C(4)          9.370e-01
-   CO2             8.453e-01   8.455e-01    -0.073    -0.073     0.000     36.88
+   CO2             8.454e-01   8.455e-01    -0.073    -0.073     0.000     36.88
    (CO2)2          4.548e-02   4.549e-02    -1.342    -1.342     0.000     73.77
-   HCO3-           6.865e-04   6.647e-04    -3.163    -3.177    -0.014     25.81
-   CO3-2           9.622e-11   8.456e-11   -10.017   -10.073    -0.056     -7.16
-H(0)          5.935e-33
-   H2              2.967e-33   2.968e-33   -32.528   -32.528     0.000     28.53
-O(0)          4.975e-14
-   O2              2.488e-14   2.488e-14   -13.604   -13.604     0.000     32.69
+   HCO3-           6.868e-04   6.650e-04    -3.163    -3.177    -0.014     25.60
+   CO3-2           9.483e-11   8.333e-11   -10.023   -10.079    -0.056     -3.41
+H(0)          1.288e-32
+   H2              6.442e-33   6.443e-33   -32.191   -32.191     0.000     28.53
+O(0)          1.056e-14
+   O2              5.278e-15   5.279e-15   -14.278   -14.277     0.000     32.69
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(348 K, 106 atm)
 
-  CH4(g)          -95.43    -98.51   -3.08  CH4
+  CH4(g)          -94.09    -97.16   -3.08  CH4
   CO2(g)            1.86     -0.07   -1.93  CO2	 Pressure 105.4 atm, phi 0.687
-  H2(g)           -29.35    -32.53   -3.18  H2
+  H2(g)           -29.01    -32.19   -3.18  H2
   H2O(g)           -0.40     -0.01    0.39  H2O	 Pressure   0.9 atm, phi 0.426
-  O2(g)           -10.45    -13.60   -3.15  O2
+  O2(g)           -11.13    -14.28   -3.15  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -6248,57 +6317,58 @@ H2O(g)             0.02   1.046e+00  0.383   5.370e-02   6.365e-02   9.958e-03
 
 	Elements           Molality       Moles
 
-	C                 9.801e-01   9.790e-01
+	C                 9.802e-01   9.790e-01
 
 ----------------------------Description of solution----------------------------
 
                                        pH  =   3.166      Charge balance
-                                       pe  =  11.379      Adjusted to redox equilibrium
-      Specific Conductance (�S/cm,  75�C)  = 467
-                          Density (g/cm�)  =   0.98730
+                                       pe  =  11.077      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm,  75°C)  = 432
+                          Density (g/cm³)  =   0.98730
                                Volume (L)  =   1.05534
+                        Viscosity (mPa s)  =   0.38077
                         Activity of water  =   0.984
-                 Ionic strength (mol/kgw)  =   7.043e-04
+                 Ionic strength (mol/kgw)  =   7.046e-04
                        Mass of water (kg)  =   9.988e-01
                  Total alkalinity (eq/kg)  =   1.218e-09
-                       Total CO2 (mol/kg)  =   9.801e-01
-                         Temperature (�C)  =  75.00
+                       Total CO2 (mol/kg)  =   9.802e-01
+                         Temperature (°C)  =  75.00
                            Pressure (atm)  = 116.43
                   Electrical balance (eq)  =  -1.216e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  26
+                               Iterations  =  27
                                   Total H  = 1.108851e+02
-                                  Total O  = 5.740053e+01
+                                  Total O  = 5.740062e+01
 
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm�/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
-   H+              7.043e-04   6.824e-04    -3.152    -3.166    -0.014      0.00
-   OH-             3.361e-10   3.251e-10    -9.473    -9.488    -0.014     -4.84
+   H+              7.046e-04   6.826e-04    -3.152    -3.166    -0.014      0.00
+   OH-             3.360e-10   3.250e-10    -9.474    -9.488    -0.014     -4.84
    H2O             5.551e+01   9.842e-01     1.744    -0.007     0.000     18.38
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00   -98.275   -98.275     0.000     39.06
-C(4)          9.801e-01
+   CH4             0.000e+00   0.000e+00   -95.851   -95.851     0.000     39.06
+C(4)          9.802e-01
    CO2             8.807e-01   8.808e-01    -0.055    -0.055     0.000     36.87
    (CO2)2          4.936e-02   4.937e-02    -1.307    -1.307     0.000     73.73
-   HCO3-           7.043e-04   6.817e-04    -3.152    -3.166    -0.014     25.82
-   CO3-2           9.745e-11   8.551e-11   -10.011   -10.068    -0.057     -7.06
-H(0)          6.680e-33
-   H2              3.340e-33   3.341e-33   -32.476   -32.476     0.000     28.52
-O(0)          3.849e-14
-   O2              1.925e-14   1.925e-14   -13.716   -13.716     0.000     32.67
+   HCO3-           7.046e-04   6.820e-04    -3.152    -3.166    -0.014     25.62
+   CO3-2           9.591e-11   8.415e-11   -10.018   -10.075    -0.057     -3.30
+H(0)          2.697e-32
+   H2              1.348e-32   1.349e-32   -31.870   -31.870     0.000     28.52
+O(0)          2.362e-15
+   O2              1.181e-15   1.181e-15   -14.928   -14.928     0.000     32.67
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(348 K, 116 atm)
 
-  CH4(g)          -95.19    -98.28   -3.08  CH4
+  CH4(g)          -92.77    -95.85   -3.08  CH4
   CO2(g)            1.88     -0.06   -1.94  CO2	 Pressure 115.4 atm, phi 0.662
-  H2(g)           -29.29    -32.48   -3.18  H2
+  H2(g)           -28.69    -31.87   -3.18  H2
   H2O(g)           -0.40     -0.01    0.39  H2O	 Pressure   1.0 atm, phi 0.383
-  O2(g)           -10.56    -13.72   -3.16  O2
+  O2(g)           -11.77    -14.93   -3.16  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -6329,7 +6399,7 @@ Reaction 1.
 Total pressure: 126.11      atmospheres          (Peng-Robinson calculation)
     Gas volume:   1.00e+00 liters
   Molar volume:   1.24e-01 liters/mole
-   P * Vm / RT:  0.54767  (Compressibility Factor Z) 
+   P * Vm / RT:  0.54768  (Compressibility Factor Z) 
 
                                                         Moles in gas
                                             ----------------------------------
@@ -6347,52 +6417,53 @@ H2O(g)             0.07   1.170e+00  0.344   6.365e-02   7.477e-02   1.111e-02
 ----------------------------Description of solution----------------------------
 
                                        pH  =   3.157      Charge balance
-                                       pe  =  11.334      Adjusted to redox equilibrium
-      Specific Conductance (�S/cm,  75�C)  = 477
-                          Density (g/cm�)  =   0.98799
+                                       pe  =  11.159      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm,  75°C)  = 441
+                          Density (g/cm³)  =   0.98799
                                Volume (L)  =   1.05600
+                        Viscosity (mPa s)  =   0.38103
                         Activity of water  =   0.984
-                 Ionic strength (mol/kgw)  =   7.195e-04
+                 Ionic strength (mol/kgw)  =   7.198e-04
                        Mass of water (kg)  =   9.986e-01
-                 Total alkalinity (eq/kg)  =   1.220e-09
+                 Total alkalinity (eq/kg)  =   1.218e-09
                        Total CO2 (mol/kg)  =   1.016e+00
-                         Temperature (�C)  =  75.00
+                         Temperature (°C)  =  75.00
                            Pressure (atm)  = 126.11
-                  Electrical balance (eq)  =  -1.218e-09
+                  Electrical balance (eq)  =  -1.216e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  22
+                               Iterations  =  26
                                   Total H  = 1.108629e+02
-                                  Total O  = 5.746101e+01
+                                  Total O  = 5.746111e+01
 
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm�/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
-   H+              7.195e-04   6.968e-04    -3.143    -3.157    -0.014      0.00
-   OH-             3.317e-10   3.208e-10    -9.479    -9.494    -0.015     -4.87
+   H+              7.198e-04   6.971e-04    -3.143    -3.157    -0.014      0.00
+   OH-             3.316e-10   3.206e-10    -9.479    -9.494    -0.015     -4.87
    H2O             5.551e+01   9.836e-01     1.744    -0.007     0.000     18.38
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00   -97.826   -97.826     0.000     39.06
+   CH4             0.000e+00   0.000e+00   -96.431   -96.431     0.000     39.06
 C(4)          1.016e+00
-   CO2             9.100e-01   9.102e-01    -0.041    -0.041     0.000     36.85
+   CO2             9.101e-01   9.102e-01    -0.041    -0.041     0.000     36.85
    (CO2)2          5.270e-02   5.271e-02    -1.278    -1.278     0.000     73.70
-   HCO3-           7.195e-04   6.962e-04    -3.143    -3.157    -0.014     25.84
-   CO3-2           9.863e-11   8.644e-11   -10.006   -10.063    -0.057     -6.95
-H(0)          8.526e-33
-   H2              4.263e-33   4.264e-33   -32.370   -32.370     0.000     28.52
-O(0)          2.318e-14
-   O2              1.159e-14   1.159e-14   -13.936   -13.936     0.000     32.64
+   HCO3-           7.198e-04   6.965e-04    -3.143    -3.157    -0.014     25.64
+   CO3-2           9.693e-11   8.495e-11   -10.014   -10.071    -0.057     -3.19
+H(0)          1.903e-32
+   H2              9.513e-33   9.515e-33   -32.022   -32.022     0.000     28.52
+O(0)          4.655e-15
+   O2              2.328e-15   2.328e-15   -14.633   -14.633     0.000     32.64
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(348 K, 126 atm)
 
-  CH4(g)          -94.74    -97.83   -3.09  CH4
+  CH4(g)          -93.34    -96.43   -3.09  CH4
   CO2(g)            1.90     -0.04   -1.94  CO2	 Pressure 124.9 atm, phi 0.640
-  H2(g)           -29.18    -32.37   -3.19  H2
+  H2(g)           -28.83    -32.02   -3.19  H2
   H2O(g)           -0.40     -0.01    0.39  H2O	 Pressure   1.2 atm, phi 0.344
-  O2(g)           -10.78    -13.94   -3.16  O2
+  O2(g)           -11.47    -14.63   -3.16  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -6441,52 +6512,53 @@ H2O(g)             0.12   1.308e+00  0.310   7.477e-02   8.703e-02   1.226e-02
 ----------------------------Description of solution----------------------------
 
                                        pH  =   3.149      Charge balance
-                                       pe  =  11.266      Adjusted to redox equilibrium
-      Specific Conductance (�S/cm,  75�C)  = 486
-                          Density (g/cm�)  =   0.98864
+                                       pe  =  11.245      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm,  75°C)  = 449
+                          Density (g/cm³)  =   0.98864
                                Volume (L)  =   1.05647
+                        Viscosity (mPa s)  =   0.38130
                         Activity of water  =   0.983
-                 Ionic strength (mol/kgw)  =   7.332e-04
+                 Ionic strength (mol/kgw)  =   7.335e-04
                        Mass of water (kg)  =   9.984e-01
-                 Total alkalinity (eq/kg)  =   1.220e-09
+                 Total alkalinity (eq/kg)  =   1.218e-09
                        Total CO2 (mol/kg)  =   1.048e+00
-                         Temperature (�C)  =  75.00
+                         Temperature (°C)  =  75.00
                            Pressure (atm)  = 135.84
-                  Electrical balance (eq)  =  -1.218e-09
+                  Electrical balance (eq)  =  -1.216e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  25
+                               Iterations  =  26
                                   Total H  = 1.108384e+02
-                                  Total O  = 5.751141e+01
+                                  Total O  = 5.751152e+01
 
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm�/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
-   H+              7.332e-04   7.099e-04    -3.135    -3.149    -0.014      0.00
-   OH-             3.282e-10   3.172e-10    -9.484    -9.499    -0.015     -4.90
+   H+              7.335e-04   7.102e-04    -3.135    -3.149    -0.014      0.00
+   OH-             3.280e-10   3.171e-10    -9.484    -9.499    -0.015     -4.90
    H2O             5.551e+01   9.831e-01     1.744    -0.007     0.000     18.37
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00   -97.213   -97.213     0.000     39.06
+   CH4             0.000e+00   0.000e+00   -97.045   -97.045     0.000     39.06
 C(4)          1.048e+00
-   CO2             9.356e-01   9.358e-01    -0.029    -0.029     0.000     36.83
+   CO2             9.357e-01   9.358e-01    -0.029    -0.029     0.000     36.83
    (CO2)2          5.571e-02   5.572e-02    -1.254    -1.254     0.000     73.66
-   HCO3-           7.332e-04   7.092e-04    -3.135    -3.149    -0.014     25.86
-   CO3-2           9.981e-11   8.737e-11   -10.001   -10.059    -0.058     -6.85
-H(0)          1.197e-32
-   H2              5.983e-33   5.984e-33   -32.223   -32.223     0.000     28.51
-O(0)          1.155e-14
-   O2              5.774e-15   5.775e-15   -14.239   -14.238     0.000     32.62
+   HCO3-           7.335e-04   7.095e-04    -3.135    -3.149    -0.014     25.67
+   CO3-2           9.796e-11   8.575e-11   -10.009   -10.067    -0.058     -3.08
+H(0)          1.318e-32
+   H2              6.592e-33   6.593e-33   -32.181   -32.181     0.000     28.51
+O(0)          9.514e-15
+   O2              4.757e-15   4.758e-15   -14.323   -14.323     0.000     32.62
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(348 K, 136 atm)
 
-  CH4(g)          -94.12    -97.21   -3.09  CH4
+  CH4(g)          -93.95    -97.04   -3.09  CH4
   CO2(g)            1.92     -0.03   -1.95  CO2	 Pressure 134.5 atm, phi 0.618
-  H2(g)           -29.03    -32.22   -3.19  H2
+  H2(g)           -28.99    -32.18   -3.19  H2
   H2O(g)           -0.39     -0.01    0.39  H2O	 Pressure   1.3 atm, phi 0.310
-  O2(g)           -11.07    -14.24   -3.16  O2
+  O2(g)           -11.16    -14.32   -3.16  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -6535,52 +6607,53 @@ H2O(g)             0.17   1.463e+00  0.278   8.703e-02   1.004e-01   1.338e-02
 ----------------------------Description of solution----------------------------
 
                                        pH  =   3.141      Charge balance
-                                       pe  =  11.270      Adjusted to redox equilibrium
-      Specific Conductance (�S/cm,  75�C)  = 494
-                          Density (g/cm�)  =   0.98930
+                                       pe  =   2.150      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm,  75°C)  = 457
+                          Density (g/cm³)  =   0.98930
                                Volume (L)  =   1.05681
+                        Viscosity (mPa s)  =   0.38157
                         Activity of water  =   0.983
-                 Ionic strength (mol/kgw)  =   7.461e-04
+                 Ionic strength (mol/kgw)  =   7.465e-04
                        Mass of water (kg)  =   9.982e-01
-                 Total alkalinity (eq/kg)  =   1.221e-09
+                 Total alkalinity (eq/kg)  =   1.218e-09
                        Total CO2 (mol/kg)  =   1.077e+00
-                         Temperature (�C)  =  75.00
+                         Temperature (°C)  =  75.00
                            Pressure (atm)  = 146.06
-                  Electrical balance (eq)  =  -1.218e-09
+                  Electrical balance (eq)  =  -1.216e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  21
+                               Iterations  =  32
                                   Total H  = 1.108116e+02
-                                  Total O  = 5.755567e+01
+                                  Total O  = 5.755578e+01
 
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm�/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
-   H+              7.461e-04   7.223e-04    -3.127    -3.141    -0.014      0.00
-   OH-             3.252e-10   3.143e-10    -9.488    -9.503    -0.015     -4.94
+   H+              7.465e-04   7.226e-04    -3.127    -3.141    -0.014      0.00
+   OH-             3.251e-10   3.142e-10    -9.488    -9.503    -0.015     -4.94
    H2O             5.551e+01   9.827e-01     1.744    -0.008     0.000     18.36
-C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00   -97.179   -97.179     0.000     39.05
+C(-4)         6.055e-25
+   CH4             6.055e-25   6.057e-25   -24.218   -24.218     0.000     39.05
 C(4)          1.077e+00
    CO2             9.591e-01   9.592e-01    -0.018    -0.018     0.000     36.81
    (CO2)2          5.854e-02   5.855e-02    -1.233    -1.232     0.000     73.63
-   HCO3-           7.461e-04   7.215e-04    -3.127    -3.142    -0.015     25.88
-   CO3-2           1.010e-10   8.836e-11    -9.996   -10.054    -0.058     -6.74
-H(0)          1.205e-32
-   H2              6.023e-33   6.024e-33   -32.220   -32.220     0.000     28.51
-O(0)          1.117e-14
-   O2              5.587e-15   5.588e-15   -14.253   -14.253     0.000     32.59
+   HCO3-           7.465e-04   7.219e-04    -3.127    -3.142    -0.015     25.69
+   CO3-2           9.903e-11   8.660e-11   -10.004   -10.063    -0.058     -2.97
+H(0)          2.095e-14
+   H2              1.047e-14   1.048e-14   -13.980   -13.980     0.000     28.51
+O(0)          0.000e+00
+   O2              0.000e+00   0.000e+00   -50.733   -50.733     0.000     32.59
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(348 K, 146 atm)
 
-  CH4(g)          -94.08    -97.18   -3.10  CH4
+  CH4(g)          -21.12    -24.22   -3.10  CH4
   CO2(g)            1.94     -0.02   -1.95  CO2	 Pressure 144.6 atm, phi 0.598
-  H2(g)           -29.02    -32.22   -3.20  H2
+  H2(g)           -10.78    -13.98   -3.20  H2
   H2O(g)           -0.39     -0.01    0.38  H2O	 Pressure   1.5 atm, phi 0.278
-  O2(g)           -11.08    -14.25   -3.17  O2
+  O2(g)           -47.56    -50.73   -3.17  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -6629,52 +6702,53 @@ H2O(g)             0.21   1.640e+00  0.250   1.004e-01   1.149e-01   1.446e-02
 ----------------------------Description of solution----------------------------
 
                                        pH  =   3.134      Charge balance
-                                       pe  =  11.336      Adjusted to redox equilibrium
-      Specific Conductance (�S/cm,  75�C)  = 502
-                          Density (g/cm�)  =   0.98999
+                                       pe  =   2.173      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm,  75°C)  = 465
+                          Density (g/cm³)  =   0.98999
                                Volume (L)  =   1.05704
+                        Viscosity (mPa s)  =   0.38188
                         Activity of water  =   0.982
-                 Ionic strength (mol/kgw)  =   7.591e-04
+                 Ionic strength (mol/kgw)  =   7.595e-04
                        Mass of water (kg)  =   9.979e-01
-                 Total alkalinity (eq/kg)  =   1.221e-09
+                 Total alkalinity (eq/kg)  =   1.219e-09
                        Total CO2 (mol/kg)  =   1.105e+00
-                         Temperature (�C)  =  75.00
+                         Temperature (°C)  =  75.00
                            Pressure (atm)  = 157.24
-                  Electrical balance (eq)  =  -1.218e-09
+                  Electrical balance (eq)  =  -1.217e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  21
+                               Iterations  =  19
                                   Total H  = 1.107827e+02
-                                  Total O  = 5.759673e+01
+                                  Total O  = 5.759684e+01
 
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm�/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
-   H+              7.591e-04   7.346e-04    -3.120    -3.134    -0.014      0.00
-   OH-             3.226e-10   3.117e-10    -9.491    -9.506    -0.015     -4.97
+   H+              7.595e-04   7.350e-04    -3.119    -3.134    -0.014      0.00
+   OH-             3.225e-10   3.116e-10    -9.491    -9.506    -0.015     -4.97
    H2O             5.551e+01   9.822e-01     1.744    -0.008     0.000     18.35
-C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00   -97.643   -97.643     0.000     39.05
+C(-4)         4.549e-25
+   CH4             4.549e-25   4.549e-25   -24.342   -24.342     0.000     39.05
 C(4)          1.105e+00
-   CO2             9.816e-01   9.818e-01    -0.008    -0.008     0.000     36.79
+   CO2             9.817e-01   9.818e-01    -0.008    -0.008     0.000     36.79
    (CO2)2          6.132e-02   6.133e-02    -1.212    -1.212     0.000     73.59
-   HCO3-           7.591e-04   7.339e-04    -3.120    -3.134    -0.015     25.90
-   CO3-2           1.024e-10   8.944e-11    -9.990   -10.048    -0.059     -6.63
-H(0)          9.099e-33
-   H2              4.549e-33   4.550e-33   -32.342   -32.342     0.000     28.50
-O(0)          1.917e-14
-   O2              9.584e-15   9.586e-15   -14.018   -14.018     0.000     32.56
+   HCO3-           7.595e-04   7.342e-04    -3.119    -3.134    -0.015     25.72
+   CO3-2           1.002e-10   8.752e-11    -9.999   -10.058    -0.059     -2.84
+H(0)          1.924e-14
+   H2              9.621e-15   9.623e-15   -14.017   -14.017     0.000     28.50
+O(0)          0.000e+00
+   O2              0.000e+00   0.000e+00   -50.669   -50.669     0.000     32.56
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(348 K, 157 atm)
 
-  CH4(g)          -94.54    -97.64   -3.11  CH4
+  CH4(g)          -21.24    -24.34   -3.11  CH4
   CO2(g)            1.95     -0.01   -1.96  CO2	 Pressure 155.6 atm, phi 0.577
-  H2(g)           -29.14    -32.34   -3.20  H2
+  H2(g)           -10.82    -14.02   -3.20  H2
   H2O(g)           -0.39     -0.01    0.38  H2O	 Pressure   1.6 atm, phi 0.250
-  O2(g)           -10.84    -14.02   -3.18  O2
+  O2(g)           -47.49    -50.67   -3.18  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -6718,57 +6792,58 @@ H2O(g)             0.27   1.845e+00  0.224   1.149e-01   1.303e-01   1.547e-02
 
 	Elements           Molality       Moles
 
-	C                 1.133e+00   1.130e+00
+	C                 1.133e+00   1.131e+00
 
 ----------------------------Description of solution----------------------------
 
                                        pH  =   3.126      Charge balance
-                                       pe  =  11.317      Adjusted to redox equilibrium
-      Specific Conductance (�S/cm,  75�C)  = 510
-                          Density (g/cm�)  =   0.99075
+                                       pe  =   2.127      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm,  75°C)  = 472
+                          Density (g/cm³)  =   0.99075
                                Volume (L)  =   1.05719
+                        Viscosity (mPa s)  =   0.38222
                         Activity of water  =   0.982
-                 Ionic strength (mol/kgw)  =   7.726e-04
+                 Ionic strength (mol/kgw)  =   7.730e-04
                        Mass of water (kg)  =   9.976e-01
-                 Total alkalinity (eq/kg)  =   1.221e-09
+                 Total alkalinity (eq/kg)  =   1.219e-09
                        Total CO2 (mol/kg)  =   1.133e+00
-                         Temperature (�C)  =  75.00
+                         Temperature (°C)  =  75.00
                            Pressure (atm)  = 169.89
-                  Electrical balance (eq)  =  -1.218e-09
+                  Electrical balance (eq)  =  -1.216e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  26
+                               Iterations  =  24
                                   Total H  = 1.107517e+02
-                                  Total O  = 5.763684e+01
+                                  Total O  = 5.763696e+01
 
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm�/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
-   H+              7.726e-04   7.476e-04    -3.112    -3.126    -0.014      0.00
-   OH-             3.204e-10   3.095e-10    -9.494    -9.509    -0.015     -5.01
+   H+              7.730e-04   7.479e-04    -3.112    -3.126    -0.014      0.00
+   OH-             3.202e-10   3.093e-10    -9.495    -9.510    -0.015     -5.01
    H2O             5.551e+01   9.818e-01     1.744    -0.008     0.000     18.34
-C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00   -97.430   -97.430     0.000     39.05
+C(-4)         1.231e-24
+   CH4             1.231e-24   1.231e-24   -23.910   -23.910     0.000     39.05
 C(4)          1.133e+00
    CO2             1.004e+00   1.004e+00     0.002     0.002     0.000     36.77
    (CO2)2          6.416e-02   6.417e-02    -1.193    -1.193     0.000     73.54
-   HCO3-           7.726e-04   7.468e-04    -3.112    -3.127    -0.015     25.92
-   CO3-2           1.039e-10   9.068e-11    -9.983   -10.042    -0.059     -6.50
-H(0)          1.014e-32
-   H2              5.071e-33   5.072e-33   -32.295   -32.295     0.000     28.50
-O(0)          1.506e-14
-   O2              7.530e-15   7.531e-15   -14.123   -14.123     0.000     32.53
+   HCO3-           7.730e-04   7.471e-04    -3.112    -3.127    -0.015     25.75
+   CO3-2           1.015e-10   8.858e-11    -9.994   -10.053    -0.059     -2.70
+H(0)          2.433e-14
+   H2              1.217e-14   1.217e-14   -13.915   -13.915     0.000     28.50
+O(0)          0.000e+00
+   O2              0.000e+00   0.000e+00   -50.883   -50.883     0.000     32.53
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(348 K, 170 atm)
 
-  CH4(g)          -94.32    -97.43   -3.11  CH4
+  CH4(g)          -20.80    -23.91   -3.11  CH4
   CO2(g)            1.97      0.00   -1.97  CO2	 Pressure 168.0 atm, phi 0.555
-  H2(g)           -29.09    -32.29   -3.21  H2
+  H2(g)           -10.71    -13.91   -3.21  H2
   H2O(g)           -0.38     -0.01    0.38  H2O	 Pressure   1.8 atm, phi 0.224
-  O2(g)           -10.94    -14.12   -3.18  O2
+  O2(g)           -47.70    -50.88   -3.18  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -6817,52 +6892,53 @@ H2O(g)             0.32   2.085e+00  0.200   1.303e-01   1.467e-01   1.639e-02
 ----------------------------Description of solution----------------------------
 
                                        pH  =   3.118      Charge balance
-                                       pe  =  11.270      Adjusted to redox equilibrium
-      Specific Conductance (�S/cm,  75�C)  = 519
-                          Density (g/cm�)  =   0.99159
+                                       pe  =   2.109      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm,  75°C)  = 481
+                          Density (g/cm³)  =   0.99159
                                Volume (L)  =   1.05726
+                        Viscosity (mPa s)  =   0.38262
                         Activity of water  =   0.981
-                 Ionic strength (mol/kgw)  =   7.872e-04
+                 Ionic strength (mol/kgw)  =   7.876e-04
                        Mass of water (kg)  =   9.973e-01
-                 Total alkalinity (eq/kg)  =   1.220e-09
+                 Total alkalinity (eq/kg)  =   1.219e-09
                        Total CO2 (mol/kg)  =   1.162e+00
-                         Temperature (�C)  =  75.00
+                         Temperature (°C)  =  75.00
                            Pressure (atm)  = 184.57
-                  Electrical balance (eq)  =  -1.217e-09
+                  Electrical balance (eq)  =  -1.216e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
                                Iterations  =  28
                                   Total H  = 1.107190e+02
-                                  Total O  = 5.767774e+01
+                                  Total O  = 5.767786e+01
 
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm�/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
-   H+              7.872e-04   7.615e-04    -3.104    -3.118    -0.014      0.00
-   OH-             3.183e-10   3.074e-10    -9.497    -9.512    -0.015     -5.05
+   H+              7.876e-04   7.619e-04    -3.104    -3.118    -0.014      0.00
+   OH-             3.182e-10   3.072e-10    -9.497    -9.513    -0.015     -5.05
    H2O             5.551e+01   9.814e-01     1.744    -0.008     0.000     18.33
-C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00   -96.990   -96.990     0.000     39.05
+C(-4)         1.999e-24
+   CH4             1.999e-24   1.999e-24   -23.699   -23.699     0.000     39.05
 C(4)          1.162e+00
    CO2             1.027e+00   1.027e+00     0.012     0.012     0.000     36.75
    (CO2)2          6.714e-02   6.716e-02    -1.173    -1.173     0.000     73.49
-   HCO3-           7.872e-04   7.607e-04    -3.104    -3.119    -0.015     25.95
-   CO3-2           1.057e-10   9.213e-11    -9.976   -10.036    -0.060     -6.35
-H(0)          1.286e-32
-   H2              6.432e-33   6.433e-33   -32.192   -32.192     0.000     28.49
-O(0)          9.102e-15
-   O2              4.551e-15   4.552e-15   -14.342   -14.342     0.000     32.49
+   HCO3-           7.876e-04   7.611e-04    -3.104    -3.119    -0.015     25.78
+   CO3-2           1.030e-10   8.981e-11    -9.987   -10.047    -0.060     -2.54
+H(0)          2.704e-14
+   H2              1.352e-14   1.352e-14   -13.869   -13.869     0.000     28.49
+O(0)          0.000e+00
+   O2              0.000e+00   0.000e+00   -50.987   -50.987     0.000     32.49
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(348 K, 185 atm)
 
-  CH4(g)          -93.87    -96.99   -3.12  CH4
+  CH4(g)          -20.58    -23.70   -3.12  CH4
   CO2(g)            1.99      0.01   -1.98  CO2	 Pressure 182.5 atm, phi 0.533
-  H2(g)           -28.98    -32.19   -3.21  H2
+  H2(g)           -10.66    -13.87   -3.21  H2
   H2O(g)           -0.38     -0.01    0.37  H2O	 Pressure   2.1 atm, phi 0.200
-  O2(g)           -11.15    -14.34   -3.19  O2
+  O2(g)           -47.80    -50.99   -3.19  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -6910,53 +6986,54 @@ H2O(g)             0.37   2.368e+00  0.178   1.467e-01   1.639e-01   1.719e-02
 
 ----------------------------Description of solution----------------------------
 
-                                       pH  =   3.110      Charge balance
-                                       pe  =  11.175      Adjusted to redox equilibrium
-      Specific Conductance (�S/cm,  75�C)  = 529
-                          Density (g/cm�)  =   0.99256
-                               Volume (L)  =   1.05725
+                                       pH  =   3.109      Charge balance
+                                       pe  =   2.165      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm,  75°C)  = 490
+                          Density (g/cm³)  =   0.99256
+                               Volume (L)  =   1.05726
+                        Viscosity (mPa s)  =   0.38309
                         Activity of water  =   0.981
-                 Ionic strength (mol/kgw)  =   8.033e-04
+                 Ionic strength (mol/kgw)  =   8.038e-04
                        Mass of water (kg)  =   9.970e-01
-                 Total alkalinity (eq/kg)  =   1.219e-09
+                 Total alkalinity (eq/kg)  =   1.215e-09
                        Total CO2 (mol/kg)  =   1.193e+00
-                         Temperature (�C)  =  75.00
+                         Temperature (°C)  =  75.00
                            Pressure (atm)  = 201.89
-                  Electrical balance (eq)  =  -1.216e-09
+                  Electrical balance (eq)  =  -1.211e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  33
+                               Iterations  =  29
                                   Total H  = 1.106846e+02
-                                  Total O  = 5.772083e+01
+                                  Total O  = 5.772096e+01
 
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm�/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
-   H+              8.033e-04   7.768e-04    -3.095    -3.110    -0.015      0.00
-   OH-             3.165e-10   3.056e-10    -9.500    -9.515    -0.015     -5.11
+   H+              8.038e-04   7.773e-04    -3.095    -3.109    -0.015      0.00
+   OH-             3.163e-10   3.054e-10    -9.500    -9.515    -0.015     -5.11
    H2O             5.551e+01   9.809e-01     1.744    -0.008     0.000     18.32
-C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00   -96.158   -96.158     0.000     39.04
+C(-4)         8.347e-25
+   CH4             8.347e-25   8.349e-25   -24.078   -24.078     0.000     39.04
 C(4)          1.193e+00
    CO2             1.051e+00   1.052e+00     0.022     0.022     0.000     36.72
-   (CO2)2          7.034e-02   7.036e-02    -1.153    -1.153     0.000     73.43
-   HCO3-           8.033e-04   7.760e-04    -3.095    -3.110    -0.015     25.98
-   CO3-2           1.078e-10   9.385e-11    -9.967   -10.028    -0.060     -6.17
-H(0)          2.041e-32
-   H2              1.020e-32   1.021e-32   -31.991   -31.991     0.000     28.49
-O(0)          3.500e-15
-   O2              1.750e-15   1.750e-15   -14.757   -14.757     0.000     32.45
+   (CO2)2          7.034e-02   7.035e-02    -1.153    -1.153     0.000     73.43
+   HCO3-           8.038e-04   7.764e-04    -3.095    -3.110    -0.015     25.82
+   CO3-2           1.048e-10   9.127e-11    -9.980   -10.040    -0.060     -2.36
+H(0)          2.137e-14
+   H2              1.068e-14   1.069e-14   -13.971   -13.971     0.000     28.49
+O(0)          0.000e+00
+   O2              0.000e+00   0.000e+00   -50.797   -50.797     0.000     32.45
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(348 K, 202 atm)
 
-  CH4(g)          -93.03    -96.16   -3.13  CH4
+  CH4(g)          -20.95    -24.08   -3.13  CH4
   CO2(g)            2.01      0.02   -1.99  CO2	 Pressure 199.5 atm, phi 0.510
-  H2(g)           -28.77    -31.99   -3.22  H2
+  H2(g)           -10.75    -13.97   -3.22  H2
   H2O(g)           -0.38     -0.01    0.37  H2O	 Pressure   2.4 atm, phi 0.178
-  O2(g)           -11.56    -14.76   -3.20  O2
+  O2(g)           -47.60    -50.80   -3.20  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -7000,57 +7077,58 @@ H2O(g)             0.43   2.704e+00  0.158   1.639e-01   1.818e-01   1.784e-02
 
 	Elements           Molality       Moles
 
-	C                 1.225e+00   1.221e+00
+	C                 1.226e+00   1.221e+00
 
 ----------------------------Description of solution----------------------------
 
                                        pH  =   3.100      Charge balance
-                                       pe  =  11.276      Adjusted to redox equilibrium
-      Specific Conductance (�S/cm,  75�C)  = 540
-                          Density (g/cm�)  =   0.99368
+                                       pe  =   2.388      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm,  75°C)  = 500
+                          Density (g/cm³)  =   0.99369
                                Volume (L)  =   1.05716
+                        Viscosity (mPa s)  =   0.38364
                         Activity of water  =   0.980
-                 Ionic strength (mol/kgw)  =   8.214e-04
+                 Ionic strength (mol/kgw)  =   8.219e-04
                        Mass of water (kg)  =   9.967e-01
-                 Total alkalinity (eq/kg)  =   1.219e-09
-                       Total CO2 (mol/kg)  =   1.225e+00
-                         Temperature (�C)  =  75.00
+                 Total alkalinity (eq/kg)  =   1.215e-09
+                       Total CO2 (mol/kg)  =   1.226e+00
+                         Temperature (°C)  =  75.00
                            Pressure (atm)  = 222.54
-                  Electrical balance (eq)  =  -1.215e-09
+                  Electrical balance (eq)  =  -1.211e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  54
+                               Iterations  =  52
                                   Total H  = 1.106489e+02
-                                  Total O  = 5.776726e+01
+                                  Total O  = 5.776739e+01
 
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm�/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
-   H+              8.214e-04   7.941e-04    -3.085    -3.100    -0.015      0.00
-   OH-             3.150e-10   3.040e-10    -9.502    -9.517    -0.015     -5.17
+   H+              8.219e-04   7.945e-04    -3.085    -3.100    -0.015      0.00
+   OH-             3.148e-10   3.038e-10    -9.502    -9.517    -0.015     -5.17
    H2O             5.551e+01   9.804e-01     1.744    -0.009     0.000     18.30
-C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00   -96.894   -96.894     0.000     39.04
-C(4)          1.225e+00
+C(-4)         1.620e-26
+   CH4             1.620e-26   1.620e-26   -25.791   -25.790     0.000     39.04
+C(4)          1.226e+00
    CO2             1.077e+00   1.077e+00     0.032     0.032     0.000     36.68
    (CO2)2          7.382e-02   7.383e-02    -1.132    -1.132     0.000     73.37
-   HCO3-           8.214e-04   7.932e-04    -3.085    -3.101    -0.015     26.01
-   CO3-2           1.103e-10   9.593e-11    -9.957   -10.018    -0.061     -5.97
-H(0)          1.310e-32
-   H2              6.550e-33   6.551e-33   -32.184   -32.184     0.000     28.48
-O(0)          8.172e-15
-   O2              4.086e-15   4.087e-15   -14.389   -14.389     0.000     32.40
+   HCO3-           8.219e-04   7.937e-04    -3.085    -3.100    -0.015     25.87
+   CO3-2           1.070e-10   9.302e-11    -9.971   -10.031    -0.061     -2.14
+H(0)          7.819e-15
+   H2              3.909e-15   3.910e-15   -14.408   -14.408     0.000     28.48
+O(0)          0.000e+00
+   O2              0.000e+00   0.000e+00   -49.940   -49.940     0.000     32.40
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(348 K, 223 atm)
 
-  CH4(g)          -93.75    -96.89   -3.14  CH4
+  CH4(g)          -22.65    -25.79   -3.14  CH4
   CO2(g)            2.03      0.03   -2.00  CO2	 Pressure 219.8 atm, phi 0.487
-  H2(g)           -28.96    -32.18   -3.23  H2
+  H2(g)           -11.18    -14.41   -3.23  H2
   H2O(g)           -0.37     -0.01    0.36  H2O	 Pressure   2.7 atm, phi 0.158
-  O2(g)           -11.18    -14.39   -3.21  O2
+  O2(g)           -46.73    -49.94   -3.21  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -7094,57 +7172,58 @@ H2O(g)             0.49   3.103e+00  0.140   1.818e-01   2.001e-01   1.830e-02
 
 	Elements           Molality       Moles
 
-	C                 1.260e+00   1.256e+00
+	C                 1.261e+00   1.256e+00
 
 ----------------------------Description of solution----------------------------
 
-                                       pH  =   3.090      Charge balance
-                                       pe  =  11.224      Adjusted to redox equilibrium
-      Specific Conductance (�S/cm,  75�C)  = 553
-                          Density (g/cm�)  =   0.99500
+                                       pH  =   3.089      Charge balance
+                                       pe  =   2.277      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm,  75°C)  = 512
+                          Density (g/cm³)  =   0.99500
                                Volume (L)  =   1.05696
+                        Viscosity (mPa s)  =   0.38431
                         Activity of water  =   0.980
-                 Ionic strength (mol/kgw)  =   8.420e-04
+                 Ionic strength (mol/kgw)  =   8.425e-04
                        Mass of water (kg)  =   9.964e-01
-                 Total alkalinity (eq/kg)  =   1.219e-09
-                       Total CO2 (mol/kg)  =   1.260e+00
-                         Temperature (�C)  =  75.00
+                 Total alkalinity (eq/kg)  =   1.215e-09
+                       Total CO2 (mol/kg)  =   1.261e+00
+                         Temperature (°C)  =  75.00
                            Pressure (atm)  = 247.32
-                  Electrical balance (eq)  =  -1.215e-09
+                  Electrical balance (eq)  =  -1.211e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  62
+                               Iterations  =  59
                                   Total H  = 1.106123e+02
-                                  Total O  = 5.781801e+01
+                                  Total O  = 5.781815e+01
 
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm�/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
-   H+              8.420e-04   8.138e-04    -3.075    -3.090    -0.015      0.00
-   OH-             3.138e-10   3.027e-10    -9.503    -9.519    -0.016     -5.24
+   H+              8.425e-04   8.142e-04    -3.074    -3.089    -0.015      0.00
+   OH-             3.136e-10   3.025e-10    -9.504    -9.519    -0.016     -5.24
    H2O             5.551e+01   9.799e-01     1.744    -0.009     0.000     18.28
-C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00   -96.398   -96.398     0.000     39.03
-C(4)          1.260e+00
+C(-4)         1.512e-25
+   CH4             1.512e-25   1.512e-25   -24.820   -24.820     0.000     39.03
+C(4)          1.261e+00
    CO2             1.104e+00   1.105e+00     0.043     0.043     0.000     36.64
    (CO2)2          7.762e-02   7.764e-02    -1.110    -1.110     0.000     73.28
-   HCO3-           8.420e-04   8.128e-04    -3.075    -3.090    -0.015     26.05
-   CO3-2           1.134e-10   9.845e-11    -9.945   -10.007    -0.061     -5.72
-H(0)          1.703e-32
-   H2              8.516e-33   8.518e-33   -32.070   -32.070     0.000     28.47
-O(0)          4.614e-15
-   O2              2.307e-15   2.307e-15   -14.637   -14.637     0.000     32.34
+   HCO3-           8.425e-04   8.133e-04    -3.074    -3.090    -0.015     25.93
+   CO3-2           1.096e-10   9.514e-11    -9.960   -10.022    -0.061     -1.88
+H(0)          1.336e-14
+   H2              6.679e-15   6.681e-15   -14.175   -14.175     0.000     28.47
+O(0)          0.000e+00
+   O2              0.000e+00   0.000e+00   -50.426   -50.426     0.000     32.34
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(348 K, 247 atm)
 
-  CH4(g)          -93.24    -96.40   -3.16  CH4
+  CH4(g)          -21.66    -24.82   -3.16  CH4
   CO2(g)            2.05      0.04   -2.01  CO2	 Pressure 244.2 atm, phi 0.464
-  H2(g)           -28.83    -32.07   -3.24  H2
+  H2(g)           -10.94    -14.18   -3.24  H2
   H2O(g)           -0.36     -0.01    0.35  H2O	 Pressure   3.1 atm, phi 0.140
-  O2(g)           -11.42    -14.64   -3.22  O2
+  O2(g)           -47.21    -50.43   -3.22  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -7172,10 +7251,10 @@ Reaction 1.
 
 -----------------------------------Gas phase-----------------------------------
 
-Total pressure: 277.15      atmospheres          (Peng-Robinson calculation)
+Total pressure: 277.14      atmospheres          (Peng-Robinson calculation)
     Gas volume:   1.00e+00 liters
   Molar volume:   5.91e-02 liters/mole
-   P * Vm / RT:  0.57316  (Compressibility Factor Z) 
+   P * Vm / RT:  0.57315  (Compressibility Factor Z) 
 
                                                         Moles in gas
                                             ----------------------------------
@@ -7192,53 +7271,54 @@ H2O(g)             0.55   3.579e+00  0.123   2.001e-01   2.186e-01   1.854e-02
 
 ----------------------------Description of solution----------------------------
 
-                                       pH  =   3.078      Charge balance
-                                       pe  =  11.662      Adjusted to redox equilibrium
-      Specific Conductance (�S/cm,  75�C)  = 567
-                          Density (g/cm�)  =   0.99654
-                               Volume (L)  =   1.05663
+                                       pH  =   3.077      Charge balance
+                                       pe  =   2.243      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm,  75°C)  = 525
+                          Density (g/cm³)  =   0.99654
+                               Volume (L)  =   1.05664
+                        Viscosity (mPa s)  =   0.38512
                         Activity of water  =   0.979
-                 Ionic strength (mol/kgw)  =   8.657e-04
+                 Ionic strength (mol/kgw)  =   8.662e-04
                        Mass of water (kg)  =   9.960e-01
-                 Total alkalinity (eq/kg)  =   1.220e-09
+                 Total alkalinity (eq/kg)  =   1.215e-09
                        Total CO2 (mol/kg)  =   1.298e+00
-                         Temperature (�C)  =  75.00
-                           Pressure (atm)  = 277.15
-                  Electrical balance (eq)  =  -1.215e-09
+                         Temperature (°C)  =  75.00
+                           Pressure (atm)  = 277.14
+                  Electrical balance (eq)  =  -1.210e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  90
+                               Iterations  =  67
                                   Total H  = 1.105752e+02
-                                  Total O  = 5.787395e+01
+                                  Total O  = 5.787410e+01
 
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm�/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
-   H+              8.657e-04   8.363e-04    -3.063    -3.078    -0.015      0.00
-   OH-             3.130e-10   3.019e-10    -9.504    -9.520    -0.016     -5.33
+   H+              8.662e-04   8.368e-04    -3.062    -3.077    -0.015      0.00
+   OH-             3.129e-10   3.017e-10    -9.505    -9.520    -0.016     -5.33
    H2O             5.551e+01   9.793e-01     1.744    -0.009     0.000     18.26
-C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00   -99.808   -99.808     0.000     39.03
+C(-4)         3.510e-25
+   CH4             3.510e-25   3.510e-25   -24.455   -24.455     0.000     39.03
 C(4)          1.298e+00
    CO2             1.134e+00   1.134e+00     0.055     0.055     0.000     36.59
    (CO2)2          8.181e-02   8.183e-02    -1.087    -1.087     0.000     73.19
-   HCO3-           8.657e-04   8.353e-04    -3.063    -3.078    -0.016     26.10
-   CO3-2           1.171e-10   1.015e-10    -9.931    -9.993    -0.062     -5.43
-H(0)          2.330e-33
-   H2              1.165e-33   1.165e-33   -32.934   -32.934     0.000     28.45
-O(0)          2.332e-13
-   O2              1.166e-13   1.166e-13   -12.933   -12.933     0.000     32.27
+   HCO3-           8.662e-04   8.358e-04    -3.062    -3.078    -0.016     25.99
+   CO3-2           1.127e-10   9.771e-11    -9.948   -10.010    -0.062     -1.57
+H(0)          1.606e-14
+   H2              8.030e-15   8.032e-15   -14.095   -14.095     0.000     28.45
+O(0)          0.000e+00
+   O2              0.000e+00   0.000e+00   -50.610   -50.610     0.000     32.27
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(348 K, 277 atm)
 
-  CH4(g)          -96.63    -99.81   -3.18  CH4
+  CH4(g)          -21.28    -24.45   -3.18  CH4
   CO2(g)            2.08      0.05   -2.03  CO2	 Pressure 273.6 atm, phi 0.441
-  H2(g)           -29.68    -32.93   -3.25  H2
+  H2(g)           -10.84    -14.10   -3.25  H2
   H2O(g)           -0.36     -0.01    0.35  H2O	 Pressure   3.6 atm, phi 0.123
-  O2(g)            -9.70    -12.93   -3.23  O2
+  O2(g)           -47.38    -50.61   -3.23  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -7269,7 +7349,7 @@ Reaction 1.
 Total pressure: 313.08      atmospheres          (Peng-Robinson calculation)
     Gas volume:   1.00e+00 liters
   Molar volume:   5.59e-02 liters/mole
-   P * Vm / RT:  0.61209  (Compressibility Factor Z) 
+   P * Vm / RT:  0.61208  (Compressibility Factor Z) 
 
                                                         Moles in gas
                                             ----------------------------------
@@ -7287,52 +7367,53 @@ H2O(g)             0.62   4.146e+00  0.109   2.186e-01   2.371e-01   1.851e-02
 ----------------------------Description of solution----------------------------
 
                                        pH  =   3.064      Charge balance
-                                       pe  =  11.676      Adjusted to redox equilibrium
-      Specific Conductance (�S/cm,  75�C)  = 584
-                          Density (g/cm�)  =   0.99835
-                               Volume (L)  =   1.05615
+                                       pe  =   2.155      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm,  75°C)  = 541
+                          Density (g/cm³)  =   0.99835
+                               Volume (L)  =   1.05616
+                        Viscosity (mPa s)  =   0.38609
                         Activity of water  =   0.979
-                 Ionic strength (mol/kgw)  =   8.931e-04
+                 Ionic strength (mol/kgw)  =   8.935e-04
                        Mass of water (kg)  =   9.957e-01
-                 Total alkalinity (eq/kg)  =   1.220e-09
+                 Total alkalinity (eq/kg)  =   1.216e-09
                        Total CO2 (mol/kg)  =   1.339e+00
-                         Temperature (�C)  =  75.00
+                         Temperature (°C)  =  75.00
                            Pressure (atm)  = 313.08
-                  Electrical balance (eq)  =  -1.215e-09
+                  Electrical balance (eq)  =  -1.210e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  78
+                               Iterations  =  75
                                   Total H  = 1.105382e+02
-                                  Total O  = 5.793584e+01
+                                  Total O  = 5.793600e+01
 
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm�/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
-   H+              8.931e-04   8.624e-04    -3.049    -3.064    -0.015      0.00
-   OH-             3.129e-10   3.016e-10    -9.505    -9.521    -0.016     -5.43
+   H+              8.935e-04   8.628e-04    -3.049    -3.064    -0.015      0.00
+   OH-             3.128e-10   3.015e-10    -9.505    -9.521    -0.016     -5.43
    H2O             5.551e+01   9.787e-01     1.744    -0.009     0.000     18.23
-C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00   -99.821   -99.821     0.000     39.02
+C(-4)         2.221e-24
+   CH4             2.221e-24   2.221e-24   -23.654   -23.653     0.000     39.02
 C(4)          1.339e+00
    CO2             1.165e+00   1.166e+00     0.066     0.067     0.000     36.53
    (CO2)2          8.643e-02   8.645e-02    -1.063    -1.063     0.000     73.07
-   HCO3-           8.931e-04   8.614e-04    -3.049    -3.065    -0.016     26.16
-   CO3-2           1.217e-10   1.053e-10    -9.915    -9.978    -0.063     -5.09
-H(0)          2.244e-33
-   H2              1.122e-33   1.122e-33   -32.950   -32.950     0.000     28.44
-O(0)          2.352e-13
-   O2              1.176e-13   1.176e-13   -12.930   -12.929     0.000     32.18
+   HCO3-           8.935e-04   8.618e-04    -3.049    -3.065    -0.016     26.07
+   CO3-2           1.165e-10   1.008e-10    -9.934    -9.996    -0.063     -1.21
+H(0)          2.471e-14
+   H2              1.235e-14   1.236e-14   -13.908   -13.908     0.000     28.44
+O(0)          0.000e+00
+   O2              0.000e+00   0.000e+00   -51.013   -51.013     0.000     32.18
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(348 K, 313 atm)
 
-  CH4(g)          -96.62    -99.82   -3.20  CH4
+  CH4(g)          -20.46    -23.65   -3.20  CH4
   CO2(g)            2.11      0.07   -2.05  CO2	 Pressure 308.9 atm, phi 0.420
-  H2(g)           -29.68    -32.95   -3.27  H2
+  H2(g)           -10.64    -13.91   -3.27  H2
   H2O(g)           -0.35     -0.01    0.34  H2O	 Pressure   4.1 atm, phi 0.109
-  O2(g)            -9.68    -12.93   -3.25  O2
+  O2(g)           -47.76    -51.01   -3.25  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -7370,7 +7451,7 @@ Total pressure: 356.38      atmospheres          (Peng-Robinson calculation)
 Component         log P           P    phi     Initial       Final       Delta
 
 CO2(g)             2.55   3.516e+02  0.401   1.767e+01   1.862e+01   9.566e-01
-H2O(g)             0.68   4.820e+00  0.096   2.371e-01   2.553e-01   1.819e-02
+H2O(g)             0.68   4.819e+00  0.096   2.371e-01   2.553e-01   1.819e-02
 
 -----------------------------Solution composition------------------------------
 
@@ -7381,52 +7462,53 @@ H2O(g)             0.68   4.820e+00  0.096   2.371e-01   2.553e-01   1.819e-02
 ----------------------------Description of solution----------------------------
 
                                        pH  =   3.049      Charge balance
-                                       pe  =  11.690      Adjusted to redox equilibrium
-      Specific Conductance (�S/cm,  75�C)  = 603
-                          Density (g/cm�)  =   1.00048
+                                       pe  =   2.101      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm,  75°C)  = 558
+                          Density (g/cm³)  =   1.00048
                                Volume (L)  =   1.05549
+                        Viscosity (mPa s)  =   0.38726
                         Activity of water  =   0.978
-                 Ionic strength (mol/kgw)  =   9.250e-04
+                 Ionic strength (mol/kgw)  =   9.254e-04
                        Mass of water (kg)  =   9.954e-01
-                 Total alkalinity (eq/kg)  =   1.220e-09
+                 Total alkalinity (eq/kg)  =   1.216e-09
                        Total CO2 (mol/kg)  =   1.383e+00
-                         Temperature (�C)  =  75.00
+                         Temperature (°C)  =  75.00
                            Pressure (atm)  = 356.38
-                  Electrical balance (eq)  =  -1.214e-09
+                  Electrical balance (eq)  =  -1.210e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  88
+                               Iterations  =  84
                                   Total H  = 1.105018e+02
-                                  Total O  = 5.800438e+01
+                                  Total O  = 5.800455e+01
 
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm�/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
-   H+              9.250e-04   8.928e-04    -3.034    -3.049    -0.015      0.00
-   OH-             3.136e-10   3.021e-10    -9.504    -9.520    -0.016     -5.54
+   H+              9.254e-04   8.931e-04    -3.034    -3.049    -0.015      0.00
+   OH-             3.135e-10   3.020e-10    -9.504    -9.520    -0.016     -5.54
    H2O             5.551e+01   9.780e-01     1.744    -0.010     0.000     18.20
-C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00   -99.830   -99.830     0.000     39.01
+C(-4)         7.616e-24
+   CH4             7.616e-24   7.618e-24   -23.118   -23.118     0.000     39.01
 C(4)          1.383e+00
    CO2             1.199e+00   1.199e+00     0.079     0.079     0.000     36.47
    (CO2)2          9.152e-02   9.154e-02    -1.038    -1.038     0.000     72.93
-   HCO3-           9.250e-04   8.917e-04    -3.034    -3.050    -0.016     26.23
-   CO3-2           1.273e-10   1.100e-10    -9.895    -9.959    -0.064     -4.69
-H(0)          2.154e-33
-   H2              1.077e-33   1.077e-33   -32.968   -32.968     0.000     28.42
-O(0)          2.356e-13
-   O2              1.178e-13   1.178e-13   -12.929   -12.929     0.000     32.08
+   HCO3-           9.254e-04   8.920e-04    -3.034    -3.050    -0.016     26.16
+   CO3-2           1.212e-10   1.047e-10    -9.916    -9.980    -0.064     -0.79
+H(0)          3.244e-14
+   H2              1.622e-14   1.622e-14   -13.790   -13.790     0.000     28.42
+O(0)          0.000e+00
+   O2              0.000e+00   0.000e+00   -51.285   -51.285     0.000     32.08
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(348 K, 356 atm)
 
-  CH4(g)          -96.61    -99.83   -3.22  CH4
+  CH4(g)          -19.89    -23.12   -3.22  CH4
   CO2(g)            2.15      0.08   -2.07  CO2	 Pressure 351.6 atm, phi 0.401
-  H2(g)           -29.68    -32.97   -3.29  H2
+  H2(g)           -10.50    -13.79   -3.29  H2
   H2O(g)           -0.33     -0.01    0.32  H2O	 Pressure   4.8 atm, phi 0.096
-  O2(g)            -9.66    -12.93   -3.27  O2
+  O2(g)           -48.01    -51.28   -3.27  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -7454,7 +7536,7 @@ Reaction 1.
 
 -----------------------------------Gas phase-----------------------------------
 
-Total pressure: 408.57      atmospheres          (Peng-Robinson calculation)
+Total pressure: 408.56      atmospheres          (Peng-Robinson calculation)
     Gas volume:   1.00e+00 liters
   Molar volume:   5.04e-02 liters/mole
    P * Vm / RT:  0.72047  (Compressibility Factor Z) 
@@ -7463,64 +7545,65 @@ Total pressure: 408.57      atmospheres          (Peng-Robinson calculation)
                                             ----------------------------------
 Component         log P           P    phi     Initial       Final       Delta
 
-CO2(g)             2.61   4.030e+02  0.385   1.862e+01   1.958e+01   9.533e-01
+CO2(g)             2.61   4.029e+02  0.385   1.862e+01   1.958e+01   9.533e-01
 H2O(g)             0.75   5.616e+00  0.085   2.553e-01   2.728e-01   1.752e-02
 
 -----------------------------Solution composition------------------------------
 
 	Elements           Molality       Moles
 
-	C                 1.430e+00   1.423e+00
+	C                 1.431e+00   1.423e+00
 
 ----------------------------Description of solution----------------------------
 
                                        pH  =   3.032      Charge balance
-                                       pe  =  11.711      Adjusted to redox equilibrium
-      Specific Conductance (�S/cm,  75�C)  = 625
-                          Density (g/cm�)  =   1.00298
+                                       pe  =   2.336      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm,  75°C)  = 578
+                          Density (g/cm³)  =   1.00298
                                Volume (L)  =   1.05459
+                        Viscosity (mPa s)  =   0.38867
                         Activity of water  =   0.977
-                 Ionic strength (mol/kgw)  =   9.623e-04
+                 Ionic strength (mol/kgw)  =   9.626e-04
                        Mass of water (kg)  =   9.951e-01
-                 Total alkalinity (eq/kg)  =   1.220e-09
-                       Total CO2 (mol/kg)  =   1.430e+00
-                         Temperature (�C)  =  75.00
-                           Pressure (atm)  = 408.57
-                  Electrical balance (eq)  =  -1.214e-09
+                 Total alkalinity (eq/kg)  =   1.216e-09
+                       Total CO2 (mol/kg)  =   1.431e+00
+                         Temperature (°C)  =  75.00
+                           Pressure (atm)  = 408.56
+                  Electrical balance (eq)  =  -1.210e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  99
+                               Iterations  =  95
                                   Total H  = 1.104668e+02
-                                  Total O  = 5.808018e+01
+                                  Total O  = 5.808036e+01
 
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm�/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
-   H+              9.623e-04   9.283e-04    -3.017    -3.032    -0.016      0.00
-   OH-             3.154e-10   3.036e-10    -9.501    -9.518    -0.016     -5.68
+   H+              9.626e-04   9.286e-04    -3.017    -3.032    -0.016      0.00
+   OH-             3.153e-10   3.035e-10    -9.501    -9.518    -0.016     -5.68
    H2O             5.551e+01   9.773e-01     1.744    -0.010     0.000     18.16
-C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00   -99.875   -99.875     0.000     39.00
-C(4)          1.430e+00
+C(-4)         1.331e-25
+   CH4             1.331e-25   1.332e-25   -24.876   -24.876     0.000     39.00
+C(4)          1.431e+00
    CO2             1.235e+00   1.236e+00     0.092     0.092     0.000     36.39
    (CO2)2          9.711e-02   9.713e-02    -1.013    -1.013     0.000     72.77
-   HCO3-           9.623e-04   9.271e-04    -3.017    -3.033    -0.016     26.31
-   CO3-2           1.343e-10   1.157e-10    -9.872    -9.937    -0.065     -4.21
-H(0)          2.012e-33
-   H2              1.006e-33   1.006e-33   -32.997   -32.997     0.000     28.40
-O(0)          2.450e-13
-   O2              1.225e-13   1.225e-13   -12.912   -12.912     0.000     31.97
+   HCO3-           9.626e-04   9.274e-04    -3.017    -3.033    -0.016     26.27
+   CO3-2           1.269e-10   1.093e-10    -9.897    -9.961    -0.065     -0.29
+H(0)          1.131e-14
+   H2              5.657e-15   5.659e-15   -14.247   -14.247     0.000     28.40
+O(0)          0.000e+00
+   O2              0.000e+00   0.000e+00   -50.412   -50.412     0.000     31.97
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(348 K, 409 atm)
 
-  CH4(g)          -96.62    -99.88   -3.25  CH4
-  CO2(g)            2.19      0.09   -2.10  CO2	 Pressure 403.0 atm, phi 0.385
-  H2(g)           -29.69    -33.00   -3.31  H2
+  CH4(g)          -21.62    -24.88   -3.25  CH4
+  CO2(g)            2.19      0.09   -2.10  CO2	 Pressure 402.9 atm, phi 0.385
+  H2(g)           -10.94    -14.25   -3.31  H2
   H2O(g)           -0.32     -0.01    0.31  H2O	 Pressure   5.6 atm, phi 0.085
-  O2(g)            -9.62    -12.91   -3.30  O2
+  O2(g)           -47.12    -50.41   -3.30  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -7555,10 +7638,10 @@ Reaction 1.
 
 -----------------------------------Gas phase-----------------------------------
 
-Total pressure: 471.45      atmospheres          (Peng-Robinson calculation)
+Total pressure: 471.44      atmospheres          (Peng-Robinson calculation)
     Gas volume:   1.00e+00 liters
   Molar volume:   4.80e-02 liters/mole
-   P * Vm / RT:  0.79277  (Compressibility Factor Z) 
+   P * Vm / RT:  0.79276  (Compressibility Factor Z) 
 
                                                         Moles in gas
                                             ----------------------------------
@@ -7571,57 +7654,58 @@ H2O(g)             0.82   6.552e+00  0.076   2.728e-01   2.893e-01   1.646e-02
 
 	Elements           Molality       Moles
 
-	C                 1.481e+00   1.473e+00
+	C                 1.481e+00   1.474e+00
 
 ----------------------------Description of solution----------------------------
 
                                        pH  =   3.013      Charge balance
-                                       pe  =  12.361      Adjusted to redox equilibrium
-      Specific Conductance (�S/cm,  75�C)  = 650
-                          Density (g/cm�)  =   1.00591
+                                       pe  =   2.768      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm,  75°C)  = 602
+                          Density (g/cm³)  =   1.00591
                                Volume (L)  =   1.05341
+                        Viscosity (mPa s)  =   0.39037
                         Activity of water  =   0.977
                  Ionic strength (mol/kgw)  =   1.006e-03
                        Mass of water (kg)  =   9.948e-01
-                 Total alkalinity (eq/kg)  =   1.220e-09
+                 Total alkalinity (eq/kg)  =   1.216e-09
                        Total CO2 (mol/kg)  =   1.481e+00
-                         Temperature (�C)  =  75.00
-                           Pressure (atm)  = 471.45
-                  Electrical balance (eq)  =  -1.214e-09
+                         Temperature (°C)  =  75.00
+                           Pressure (atm)  = 471.44
+                  Electrical balance (eq)  =  -1.210e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  30
+                               Iterations  = 146 (247 overall)
                                   Total H  = 1.104339e+02
-                                  Total O  = 5.816380e+01
+                                  Total O  = 5.816399e+01
 
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm�/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
-   H+              1.006e-03   9.701e-04    -2.997    -3.013    -0.016      0.00
-   OH-             3.186e-10   3.065e-10    -9.497    -9.514    -0.017     -5.84
+   H+              1.006e-03   9.702e-04    -2.997    -3.013    -0.016      0.00
+   OH-             3.185e-10   3.065e-10    -9.497    -9.514    -0.017     -5.84
    H2O             5.551e+01   9.766e-01     1.744    -0.010     0.000     18.11
-C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -104.949  -104.949     0.000     38.98
+C(-4)         6.275e-29
+   CH4             6.275e-29   6.276e-29   -28.202   -28.202     0.000     38.98
 C(4)          1.481e+00
    CO2             1.274e+00   1.274e+00     0.105     0.105     0.000     36.29
    (CO2)2          1.032e-01   1.033e-01    -0.986    -0.986     0.000     72.58
-   HCO3-           1.006e-03   9.688e-04    -2.997    -3.014    -0.016     26.41
-   CO3-2           1.429e-10   1.228e-10    -9.845    -9.911    -0.066     -3.66
-H(0)          1.033e-34
-   H2              5.165e-35   5.166e-35   -34.287   -34.287     0.000     28.38
-O(0)          8.283e-11
-   O2              4.141e-11   4.142e-11   -10.383   -10.383     0.000     31.83
+   HCO3-           1.006e-03   9.689e-04    -2.997    -3.014    -0.016     26.40
+   CO3-2           1.339e-10   1.150e-10    -9.873    -9.939    -0.066      0.29
+H(0)          1.588e-15
+   H2              7.938e-16   7.940e-16   -15.100   -15.100     0.000     28.38
+O(0)          0.000e+00
+   O2              0.000e+00   0.000e+00   -48.756   -48.756     0.000     31.83
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(348 K, 471 atm)
 
-  CH4(g)         -101.66   -104.95   -3.29  CH4
+  CH4(g)          -24.91    -28.20   -3.29  CH4
   CO2(g)            2.24      0.11   -2.13  CO2	 Pressure 464.9 atm, phi 0.372
-  H2(g)           -30.95    -34.29   -3.34  H2
+  H2(g)           -11.76    -15.10   -3.34  H2
   H2O(g)           -0.30     -0.01    0.29  H2O	 Pressure   6.6 atm, phi 0.076
-  O2(g)            -7.06    -10.38   -3.33  O2
+  O2(g)           -45.43    -48.76   -3.33  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -7656,10 +7740,10 @@ Reaction 1.
 
 -----------------------------------Gas phase-----------------------------------
 
-Total pressure: 547.26      atmospheres          (Peng-Robinson calculation)
+Total pressure: 547.25      atmospheres          (Peng-Robinson calculation)
     Gas volume:   1.00e+00 liters
   Molar volume:   4.59e-02 liters/mole
-   P * Vm / RT:  0.87961  (Compressibility Factor Z) 
+   P * Vm / RT:  0.87960  (Compressibility Factor Z) 
 
                                                         Moles in gas
                                             ----------------------------------
@@ -7677,52 +7761,53 @@ H2O(g)             0.88   7.646e+00  0.068   2.893e-01   3.042e-01   1.496e-02
 ----------------------------Description of solution----------------------------
 
                                        pH  =   2.992      Charge balance
-                                       pe  =  12.382      Adjusted to redox equilibrium
-      Specific Conductance (�S/cm,  75�C)  = 680
-                          Density (g/cm�)  =   1.00936
+                                       pe  =  12.662      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm,  75°C)  = 630
+                          Density (g/cm³)  =   1.00936
                                Volume (L)  =   1.05188
+                        Viscosity (mPa s)  =   0.39243
                         Activity of water  =   0.976
                  Ionic strength (mol/kgw)  =   1.058e-03
                        Mass of water (kg)  =   9.945e-01
-                 Total alkalinity (eq/kg)  =   1.220e-09
+                 Total alkalinity (eq/kg)  =   1.216e-09
                        Total CO2 (mol/kg)  =   1.535e+00
-                         Temperature (�C)  =  75.00
-                           Pressure (atm)  = 547.26
-                  Electrical balance (eq)  =  -1.213e-09
+                         Temperature (°C)  =  75.00
+                           Pressure (atm)  = 547.25
+                  Electrical balance (eq)  =  -1.209e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  18
+                               Iterations  = 101 (202 overall)
                                   Total H  = 1.104039e+02
-                                  Total O  = 5.825566e+01
+                                  Total O  = 5.825587e+01
 
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm�/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
-   H+              1.058e-03   1.020e-03    -2.975    -2.992    -0.016      0.00
-   OH-             3.237e-10   3.112e-10    -9.490    -9.507    -0.017     -6.01
-   H2O             5.551e+01   9.758e-01     1.744    -0.011     0.000     18.05
+   H+              1.058e-03   1.019e-03    -2.975    -2.992    -0.016      0.00
+   OH-             3.238e-10   3.113e-10    -9.490    -9.507    -0.017     -6.01
+   H2O             5.551e+01   9.757e-01     1.744    -0.011     0.000     18.05
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -104.970  -104.970     0.000     38.96
+   CH4             0.000e+00   0.000e+00  -107.213  -107.213     0.000     38.96
 C(4)          1.535e+00
    CO2             1.314e+00   1.315e+00     0.119     0.119     0.000     36.18
    (CO2)2          1.099e-01   1.100e-01    -0.959    -0.959     0.000     72.36
-   HCO3-           1.058e-03   1.018e-03    -2.975    -2.992    -0.017     26.52
-   CO3-2           1.537e-10   1.316e-10    -9.813    -9.881    -0.067     -3.02
-H(0)          9.636e-35
-   H2              4.818e-35   4.819e-35   -34.317   -34.317     0.000     28.36
-O(0)          8.286e-11
-   O2              4.143e-11   4.144e-11   -10.383   -10.383     0.000     31.68
+   HCO3-           1.058e-03   1.018e-03    -2.975    -2.992    -0.017     26.54
+   CO3-2           1.425e-10   1.221e-10    -9.846    -9.913    -0.067      0.96
+H(0)          2.649e-35
+   H2              1.325e-35   1.325e-35   -34.878   -34.878     0.000     28.36
+O(0)          1.096e-09
+   O2              5.480e-10   5.482e-10    -9.261    -9.261     0.000     31.68
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(348 K, 547 atm)
 
-  CH4(g)         -101.63   -104.97   -3.34  CH4
+  CH4(g)         -103.88   -107.21   -3.34  CH4
   CO2(g)            2.29      0.12   -2.17  CO2	 Pressure 539.6 atm, phi 0.364
-  H2(g)           -30.95    -34.32   -3.37  H2
+  H2(g)           -31.51    -34.88   -3.37  H2
   H2O(g)           -0.28     -0.01    0.27  H2O	 Pressure   7.6 atm, phi 0.068
-  O2(g)            -7.02    -10.38   -3.36  O2
+  O2(g)            -5.90     -9.26   -3.36  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -7757,10 +7842,10 @@ Reaction 1.
 
 -----------------------------------Gas phase-----------------------------------
 
-Total pressure: 638.76      atmospheres          (Peng-Robinson calculation)
+Total pressure: 638.75      atmospheres          (Peng-Robinson calculation)
     Gas volume:   1.00e+00 liters
   Molar volume:   4.40e-02 liters/mole
-   P * Vm / RT:  0.98350  (Compressibility Factor Z) 
+   P * Vm / RT:  0.98348  (Compressibility Factor Z) 
 
                                                         Moles in gas
                                             ----------------------------------
@@ -7778,52 +7863,53 @@ H2O(g)             0.95   8.913e+00  0.062   3.042e-01   3.172e-01   1.297e-02
 ----------------------------Description of solution----------------------------
 
                                        pH  =   2.967      Charge balance
-                                       pe  =  12.405      Adjusted to redox equilibrium
-      Specific Conductance (�S/cm,  75�C)  = 716
-                          Density (g/cm�)  =   1.01339
+                                       pe  =  12.685      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm,  75°C)  = 662
+                          Density (g/cm³)  =   1.01339
                                Volume (L)  =   1.04992
+                        Viscosity (mPa s)  =   0.39492
                         Activity of water  =   0.975
-                 Ionic strength (mol/kgw)  =   1.121e-03
+                 Ionic strength (mol/kgw)  =   1.120e-03
                        Mass of water (kg)  =   9.943e-01
-                 Total alkalinity (eq/kg)  =   1.220e-09
+                 Total alkalinity (eq/kg)  =   1.216e-09
                        Total CO2 (mol/kg)  =   1.593e+00
-                         Temperature (�C)  =  75.00
-                           Pressure (atm)  = 638.76
-                  Electrical balance (eq)  =  -1.213e-09
+                         Temperature (°C)  =  75.00
+                           Pressure (atm)  = 638.75
+                  Electrical balance (eq)  =  -1.209e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  17
+                               Iterations  =  36 (137 overall)
                                   Total H  = 1.103780e+02
-                                  Total O  = 5.835609e+01
+                                  Total O  = 5.835631e+01
 
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm�/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
-   H+              1.121e-03   1.079e-03    -2.950    -2.967    -0.017      0.00
-   OH-             3.315e-10   3.184e-10    -9.480    -9.497    -0.018     -6.22
+   H+              1.120e-03   1.078e-03    -2.951    -2.967    -0.017      0.00
+   OH-             3.317e-10   3.186e-10    -9.479    -9.497    -0.018     -6.22
    H2O             5.551e+01   9.749e-01     1.744    -0.011     0.000     17.99
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -104.998  -104.998     0.000     38.94
+   CH4             0.000e+00   0.000e+00  -107.241  -107.241     0.000     38.94
 C(4)          1.593e+00
    CO2             1.357e+00   1.357e+00     0.133     0.133     0.000     36.05
    (CO2)2          1.172e-01   1.173e-01    -0.931    -0.931     0.000     72.11
-   HCO3-           1.121e-03   1.077e-03    -2.950    -2.968    -0.017     26.64
-   CO3-2           1.672e-10   1.427e-10    -9.777    -9.845    -0.069     -2.28
-H(0)          8.863e-35
-   H2              4.432e-35   4.433e-35   -34.353   -34.353     0.000     28.33
-O(0)          8.288e-11
-   O2              4.144e-11   4.145e-11   -10.383   -10.382     0.000     31.50
+   HCO3-           1.120e-03   1.076e-03    -2.951    -2.968    -0.017     26.72
+   CO3-2           1.531e-10   1.307e-10    -9.815    -9.884    -0.069      1.73
+H(0)          2.437e-35
+   H2              1.218e-35   1.219e-35   -34.914   -34.914     0.000     28.33
+O(0)          1.096e-09
+   O2              5.482e-10   5.483e-10    -9.261    -9.261     0.000     31.50
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(348 K, 639 atm)
 
-  CH4(g)         -101.61   -105.00   -3.39  CH4
+  CH4(g)         -103.85   -107.24   -3.39  CH4
   CO2(g)            2.36      0.13   -2.22  CO2	 Pressure 629.8 atm, phi 0.360
-  H2(g)           -30.95    -34.35   -3.41  H2
+  H2(g)           -31.51    -34.91   -3.41  H2
   H2O(g)           -0.26     -0.01    0.25  H2O	 Pressure   8.9 atm, phi 0.062
-  O2(g)            -6.98    -10.38   -3.40  O2
+  O2(g)            -5.86     -9.26   -3.40  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -7858,16 +7944,16 @@ Reaction 1.
 
 -----------------------------------Gas phase-----------------------------------
 
-Total pressure: 749.42      atmospheres          (Peng-Robinson calculation)
+Total pressure: 749.41      atmospheres          (Peng-Robinson calculation)
     Gas volume:   1.00e+00 liters
   Molar volume:   4.22e-02 liters/mole
-   P * Vm / RT:  1.10757  (Compressibility Factor Z) 
+   P * Vm / RT:  1.10755  (Compressibility Factor Z) 
 
                                                         Moles in gas
                                             ----------------------------------
 Component         log P           P    phi     Initial       Final       Delta
 
-CO2(g)             2.87   7.391e+02  0.363   2.242e+01   2.336e+01   9.402e-01
+CO2(g)             2.87   7.390e+02  0.363   2.242e+01   2.336e+01   9.402e-01
 H2O(g)             1.02   1.037e+01  0.057   3.172e-01   3.276e-01   1.043e-02
 
 -----------------------------Solution composition------------------------------
@@ -7878,53 +7964,54 @@ H2O(g)             1.02   1.037e+01  0.057   3.172e-01   3.276e-01   1.043e-02
 
 ----------------------------Description of solution----------------------------
 
-                                       pH  =   2.939      Charge balance
-                                       pe  =  12.431      Adjusted to redox equilibrium
-      Specific Conductance (�S/cm,  75�C)  = 758
-                          Density (g/cm�)  =   1.01812
-                               Volume (L)  =   1.04744
+                                       pH  =   2.940      Charge balance
+                                       pe  =  12.710      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm,  75°C)  = 700
+                          Density (g/cm³)  =   1.01812
+                               Volume (L)  =   1.04745
+                        Viscosity (mPa s)  =   0.39795
                         Activity of water  =   0.974
-                 Ionic strength (mol/kgw)  =   1.196e-03
+                 Ionic strength (mol/kgw)  =   1.194e-03
                        Mass of water (kg)  =   9.941e-01
-                 Total alkalinity (eq/kg)  =   1.219e-09
+                 Total alkalinity (eq/kg)  =   1.216e-09
                        Total CO2 (mol/kg)  =   1.653e+00
-                         Temperature (�C)  =  75.00
-                           Pressure (atm)  = 749.42
-                  Electrical balance (eq)  =  -1.212e-09
+                         Temperature (°C)  =  75.00
+                           Pressure (atm)  = 749.41
+                  Electrical balance (eq)  =  -1.209e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  23
-                                  Total H  = 1.103571e+02
-                                  Total O  = 5.846520e+01
+                               Iterations  =  36 (137 overall)
+                                  Total H  = 1.103572e+02
+                                  Total O  = 5.846545e+01
 
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm�/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
-   H+              1.196e-03   1.150e-03    -2.922    -2.939    -0.017      0.00
-   OH-             3.429e-10   3.290e-10    -9.465    -9.483    -0.018     -6.44
+   H+              1.194e-03   1.148e-03    -2.923    -2.940    -0.017      0.00
+   OH-             3.434e-10   3.295e-10    -9.464    -9.482    -0.018     -6.44
    H2O             5.551e+01   9.740e-01     1.744    -0.011     0.000     17.91
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -105.034  -105.034     0.000     38.91
+   CH4             0.000e+00   0.000e+00  -107.277  -107.277     0.000     38.91
 C(4)          1.653e+00
    CO2             1.402e+00   1.402e+00     0.147     0.147     0.000     35.91
    (CO2)2          1.251e-01   1.251e-01    -0.903    -0.903     0.000     71.82
-   HCO3-           1.196e-03   1.148e-03    -2.922    -2.940    -0.018     26.79
-   CO3-2           1.843e-10   1.567e-10    -9.734    -9.805    -0.070     -1.43
-H(0)          8.015e-35
-   H2              4.007e-35   4.009e-35   -34.397   -34.397     0.000     28.29
-O(0)          8.291e-11
-   O2              4.145e-11   4.146e-11   -10.382   -10.382     0.000     31.30
+   HCO3-           1.194e-03   1.147e-03    -2.923    -2.941    -0.018     26.91
+   CO3-2           1.663e-10   1.414e-10    -9.779    -9.849    -0.070      2.61
+H(0)          2.204e-35
+   H2              1.102e-35   1.102e-35   -34.958   -34.958     0.000     28.29
+O(0)          1.097e-09
+   O2              5.483e-10   5.484e-10    -9.261    -9.261     0.000     31.30
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(348 K, 749 atm)
 
-  CH4(g)         -101.58   -105.03   -3.46  CH4
-  CO2(g)            2.43      0.15   -2.28  CO2	 Pressure 739.1 atm, phi 0.363
-  H2(g)           -30.94    -34.40   -3.45  H2
+  CH4(g)         -103.82   -107.28   -3.46  CH4
+  CO2(g)            2.43      0.15   -2.28  CO2	 Pressure 739.0 atm, phi 0.363
+  H2(g)           -31.50    -34.96   -3.45  H2
   H2O(g)           -0.23     -0.01    0.22  H2O	 Pressure  10.4 atm, phi 0.057
-  O2(g)            -6.93    -10.38   -3.45  O2
+  O2(g)            -5.81     -9.26   -3.45  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -7959,17 +8046,17 @@ Reaction 1.
 
 -----------------------------------Gas phase-----------------------------------
 
-Total pressure: 883.69      atmospheres          (Peng-Robinson calculation)
+Total pressure: 883.67      atmospheres          (Peng-Robinson calculation)
     Gas volume:   1.00e+00 liters
   Molar volume:   4.06e-02 liters/mole
-   P * Vm / RT:  1.25589  (Compressibility Factor Z) 
+   P * Vm / RT:  1.25587  (Compressibility Factor Z) 
 
                                                         Moles in gas
                                             ----------------------------------
 Component         log P           P    phi     Initial       Final       Delta
 
-CO2(g)             2.94   8.717e+02  0.375   2.336e+01   2.429e+01   9.375e-01
-H2O(g)             1.08   1.202e+01  0.053   3.276e-01   3.349e-01   7.290e-03
+CO2(g)             2.94   8.716e+02  0.375   2.336e+01   2.429e+01   9.375e-01
+H2O(g)             1.08   1.202e+01  0.053   3.276e-01   3.349e-01   7.291e-03
 
 -----------------------------Solution composition------------------------------
 
@@ -7979,53 +8066,54 @@ H2O(g)             1.08   1.202e+01  0.053   3.276e-01   3.349e-01   7.290e-03
 
 ----------------------------Description of solution----------------------------
 
-                                       pH  =   2.908      Charge balance
-                                       pe  =  12.460      Adjusted to redox equilibrium
-      Specific Conductance (�S/cm,  75�C)  = 808
-                          Density (g/cm�)  =   1.02365
-                               Volume (L)  =   1.04434
+                                       pH  =   2.909      Charge balance
+                                       pe  =  12.739      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm,  75°C)  = 746
+                          Density (g/cm³)  =   1.02365
+                               Volume (L)  =   1.04435
+                        Viscosity (mPa s)  =   0.40166
                         Activity of water  =   0.973
-                 Ionic strength (mol/kgw)  =   1.288e-03
+                 Ionic strength (mol/kgw)  =   1.284e-03
                        Mass of water (kg)  =   9.939e-01
-                 Total alkalinity (eq/kg)  =   1.219e-09
+                 Total alkalinity (eq/kg)  =   1.217e-09
                        Total CO2 (mol/kg)  =   1.716e+00
-                         Temperature (�C)  =  75.00
-                           Pressure (atm)  = 883.69
-                  Electrical balance (eq)  =  -1.212e-09
+                         Temperature (°C)  =  75.00
+                           Pressure (atm)  = 883.67
+                  Electrical balance (eq)  =  -1.209e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  27
+                               Iterations  =  36 (137 overall)
                                   Total H  = 1.103426e+02
-                                  Total O  = 5.858289e+01
+                                  Total O  = 5.858316e+01
 
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm�/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
-   H+              1.288e-03   1.237e-03    -2.890    -2.908    -0.017      0.00
-   OH-             3.594e-10   3.444e-10    -9.444    -9.463    -0.019     -6.70
+   H+              1.284e-03   1.234e-03    -2.891    -2.909    -0.017      0.00
+   OH-             3.604e-10   3.454e-10    -9.443    -9.462    -0.018     -6.70
    H2O             5.551e+01   9.731e-01     1.744    -0.012     0.000     17.82
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -105.080  -105.079     0.000     38.88
+   CH4             0.000e+00   0.000e+00  -107.322  -107.322     0.000     38.88
 C(4)          1.716e+00
    CO2             1.448e+00   1.448e+00     0.161     0.161     0.000     35.74
    (CO2)2          1.335e-01   1.335e-01    -0.875    -0.875     0.000     71.48
-   HCO3-           1.288e-03   1.235e-03    -2.890    -2.908    -0.018     26.96
-   CO3-2           2.062e-10   1.746e-10    -9.686    -9.758    -0.072     -0.46
-H(0)          7.098e-35
-   H2              3.549e-35   3.550e-35   -34.450   -34.450     0.000     28.26
-O(0)          8.292e-11
-   O2              4.146e-11   4.147e-11   -10.382   -10.382     0.000     31.07
+   HCO3-           1.284e-03   1.232e-03    -2.891    -2.910    -0.018     27.14
+   CO3-2           1.828e-10   1.548e-10    -9.738    -9.810    -0.072      3.61
+H(0)          1.952e-35
+   H2              9.759e-36   9.762e-36   -35.011   -35.010     0.000     28.26
+O(0)          1.097e-09
+   O2              5.483e-10   5.485e-10    -9.261    -9.261     0.000     31.07
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(348 K, 884 atm)
 
-  CH4(g)         -101.54   -105.08   -3.53  CH4
-  CO2(g)            2.51      0.16   -2.35  CO2	 Pressure 871.7 atm, phi 0.375
-  H2(g)           -30.94    -34.45   -3.51  H2
+  CH4(g)         -103.79   -107.32   -3.53  CH4
+  CO2(g)            2.51      0.16   -2.35  CO2	 Pressure 871.6 atm, phi 0.375
+  H2(g)           -31.50    -35.01   -3.51  H2
   H2O(g)           -0.20     -0.01    0.18  H2O	 Pressure  12.0 atm, phi 0.053
-  O2(g)            -6.87    -10.38   -3.52  O2
+  O2(g)            -5.75     -9.26   -3.52  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -8060,73 +8148,74 @@ Reaction 1.
 
 -----------------------------------Gas phase-----------------------------------
 
-Total pressure: 1047.35      atmospheres          (Peng-Robinson calculation)
+Total pressure: 1047.32      atmospheres          (Peng-Robinson calculation)
     Gas volume:   1.00e+00 liters
   Molar volume:   3.91e-02 liters/mole
-   P * Vm / RT:  1.43383  (Compressibility Factor Z) 
+   P * Vm / RT:  1.43380  (Compressibility Factor Z) 
 
                                                         Moles in gas
                                             ----------------------------------
 Component         log P           P    phi     Initial       Final       Delta
 
 CO2(g)             3.01   1.033e+03  0.398   2.429e+01   2.523e+01   9.354e-01
-H2O(g)             1.14   1.386e+01  0.051   3.349e-01   3.384e-01   3.492e-03
+H2O(g)             1.14   1.386e+01  0.051   3.349e-01   3.384e-01   3.493e-03
 
 -----------------------------Solution composition------------------------------
 
 	Elements           Molality       Moles
 
-	C                 1.781e+00   1.770e+00
+	C                 1.781e+00   1.771e+00
 
 ----------------------------Description of solution----------------------------
 
-                                       pH  =   2.872      Charge balance
-                                       pe  =  12.493      Adjusted to redox equilibrium
-      Specific Conductance (�S/cm,  75�C)  = 869
-                          Density (g/cm�)  =   1.03011
-                               Volume (L)  =   1.04049
+                                       pH  =   2.874      Charge balance
+                                       pe  =  12.772      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm,  75°C)  = 801
+                          Density (g/cm³)  =   1.03011
+                               Volume (L)  =   1.04050
+                        Viscosity (mPa s)  =   0.40620
                         Activity of water  =   0.972
-                 Ionic strength (mol/kgw)  =   1.401e-03
+                 Ionic strength (mol/kgw)  =   1.394e-03
                        Mass of water (kg)  =   9.939e-01
                  Total alkalinity (eq/kg)  =   1.218e-09
                        Total CO2 (mol/kg)  =   1.781e+00
-                         Temperature (�C)  =  75.00
-                           Pressure (atm)  = 1047.35
-                  Electrical balance (eq)  =  -1.211e-09
+                         Temperature (°C)  =  75.00
+                           Pressure (atm)  = 1047.32
+                  Electrical balance (eq)  =  -1.210e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  31
+                               Iterations  =  36 (137 overall)
                                   Total H  = 1.103356e+02
-                                  Total O  = 5.870864e+01
+                                  Total O  = 5.870894e+01
 
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm�/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
-   H+              1.401e-03   1.344e-03    -2.854    -2.872    -0.018      0.00
-   OH-             3.833e-10   3.668e-10    -9.416    -9.436    -0.019     -6.98
+   H+              1.394e-03   1.338e-03    -2.856    -2.874    -0.018      0.00
+   OH-             3.850e-10   3.684e-10    -9.415    -9.434    -0.019     -6.98
    H2O             5.551e+01   9.721e-01     1.744    -0.012     0.000     17.72
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -105.138  -105.138     0.000     38.84
+   CH4             0.000e+00   0.000e+00  -107.381  -107.381     0.000     38.84
 C(4)          1.781e+00
    CO2             1.495e+00   1.496e+00     0.175     0.175     0.000     35.55
    (CO2)2          1.423e-01   1.424e-01    -0.847    -0.847     0.000     71.10
-   HCO3-           1.401e-03   1.342e-03    -2.854    -2.872    -0.019     27.15
-   CO3-2           2.347e-10   1.976e-10    -9.630    -9.704    -0.075      0.64
-H(0)          6.125e-35
-   H2              3.063e-35   3.064e-35   -34.514   -34.514     0.000     28.21
-O(0)          8.292e-11
-   O2              4.146e-11   4.147e-11   -10.382   -10.382     0.000     30.82
+   HCO3-           1.394e-03   1.336e-03    -2.856    -2.874    -0.019     27.39
+   CO3-2           2.036e-10   1.715e-10    -9.691    -9.766    -0.075      4.74
+H(0)          1.684e-35
+   H2              8.422e-36   8.424e-36   -35.075   -35.074     0.000     28.21
+O(0)          1.097e-09
+   O2              5.484e-10   5.486e-10    -9.261    -9.261     0.000     30.82
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(348 K, 1047 atm)
 
-  CH4(g)         -101.51   -105.14   -3.63  CH4
+  CH4(g)         -103.75   -107.38   -3.63  CH4
   CO2(g)            2.61      0.17   -2.44  CO2	 Pressure 1033.5 atm, phi 0.398
-  H2(g)           -30.93    -34.51   -3.58  H2
+  H2(g)           -31.49    -35.07   -3.58  H2
   H2O(g)           -0.15     -0.01    0.14  H2O	 Pressure  13.9 atm, phi 0.051
-  O2(g)            -6.79    -10.38   -3.59  O2
+  O2(g)            -5.67     -9.26   -3.59  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -8198,16 +8287,15 @@ H2O(g)            -0.00   9.971e-01  0.991   0.000e+00   3.285e-02   3.285e-02
 
                                        pH  =   6.120      Charge balance
                                        pe  =   6.720      Adjusted to redox equilibrium
-      Specific Conductance (�S/cm, 100�C)  = 0
-                          Density (g/cm�)  =   0.95835
+      Specific Conductance (µS/cm, 100°C)  = 0
+                          Density (g/cm³)  =   0.95835
                                Volume (L)  =   1.04285
+                        Viscosity (mPa s)  =   0.28158
                         Activity of water  =   1.000
                  Ionic strength (mol/kgw)  =   7.610e-07
                        Mass of water (kg)  =   9.994e-01
                  Total alkalinity (eq/kg)  =   1.217e-09
-                    Total carbon (mol/kg)  =   0.000e+00
-                       Total CO2 (mol/kg)  =   0.000e+00
-                         Temperature (�C)  = 100.00
+                         Temperature (°C)  = 100.00
                            Pressure (atm)  =  1.00
                   Electrical balance (eq)  =  -1.217e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.08
@@ -8218,7 +8306,7 @@ H2O(g)            -0.00   9.971e-01  0.991   0.000e+00   3.285e-02   3.285e-02
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm�/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
    OH-             7.616e-07   7.607e-07    -6.118    -6.119    -0.001     -5.96
    H+              7.604e-07   7.594e-07    -6.119    -6.120    -0.001      0.00
@@ -8282,53 +8370,54 @@ H2O(g)             0.06   1.139e+00  0.877   3.285e-02   3.984e-02   6.990e-03
 
 ----------------------------Description of solution----------------------------
 
-                                       pH  =   3.545      Charge balance
-                                       pe  =   9.293      Adjusted to redox equilibrium
-      Specific Conductance (�S/cm, 100�C)  = 231
-                          Density (g/cm�)  =   0.96086
+                                       pH  =   3.544      Charge balance
+                                       pe  =   9.307      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm, 100°C)  = 209
+                          Density (g/cm³)  =   0.96086
                                Volume (L)  =   1.05014
+                        Viscosity (mPa s)  =   0.28235
                         Activity of water  =   0.996
-                 Ionic strength (mol/kgw)  =   2.919e-04
+                 Ionic strength (mol/kgw)  =   2.920e-04
                        Mass of water (kg)  =   9.993e-01
-                 Total alkalinity (eq/kg)  =   1.216e-09
+                 Total alkalinity (eq/kg)  =   1.217e-09
                        Total CO2 (mol/kg)  =   2.218e-01
-                         Temperature (�C)  = 100.00
+                         Temperature (°C)  = 100.00
                            Pressure (atm)  = 23.39
                   Electrical balance (eq)  =  -1.216e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
                                Iterations  =  31
                                   Total H  = 1.109328e+02
-                                  Total O  = 5.590968e+01
+                                  Total O  = 5.590969e+01
 
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm�/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
-   H+              2.919e-04   2.854e-04    -3.535    -3.545    -0.010      0.00
+   H+              2.920e-04   2.855e-04    -3.535    -3.544    -0.010      0.00
    OH-             2.101e-09   2.053e-09    -8.678    -8.688    -0.010     -6.03
    H2O             5.551e+01   9.963e-01     1.744    -0.002     0.000     18.78
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00   -87.885   -87.885     0.000     41.03
+   CH4             0.000e+00   0.000e+00   -87.998   -87.998     0.000     41.03
 C(4)          2.218e-01
    CO2             2.131e-01   2.131e-01    -0.671    -0.671     0.000     38.83
    (CO2)2          4.215e-03   4.215e-03    -2.375    -2.375     0.000     77.65
-   HCO3-           2.919e-04   2.853e-04    -3.535    -3.545    -0.010     24.74
-   CO3-2           7.879e-11   7.191e-11   -10.104   -10.143    -0.040    -13.79
-H(0)          1.613e-29
-   H2              8.066e-30   8.066e-30   -29.093   -29.093     0.000     28.56
-O(0)          2.673e-15
-   O2              1.336e-15   1.336e-15   -14.874   -14.874     0.000     33.82
+   HCO3-           2.920e-04   2.854e-04    -3.535    -3.545    -0.010     24.09
+   CO3-2           7.842e-11   7.157e-11   -10.106   -10.145    -0.040     -7.90
+H(0)          1.512e-29
+   H2              7.558e-30   7.559e-30   -29.122   -29.122     0.000     28.56
+O(0)          3.044e-15
+   O2              1.522e-15   1.522e-15   -14.818   -14.818     0.000     33.82
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(373 K,  23 atm)
 
-  CH4(g)          -84.87    -87.88   -3.02  CH4
+  CH4(g)          -84.98    -88.00   -3.02  CH4
   CO2(g)            1.32     -0.67   -1.99  CO2	 Pressure  22.3 atm, phi 0.939
-  H2(g)           -25.98    -29.09   -3.11  H2
+  H2(g)           -26.01    -29.12   -3.11  H2
   H2O(g)           -0.00     -0.00   -0.00  H2O	 Pressure   1.1 atm, phi 0.877
-  O2(g)           -11.75    -14.87   -3.13  O2
+  O2(g)           -11.69    -14.82   -3.13  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -8372,57 +8461,58 @@ H2O(g)             0.11   1.294e+00  0.779   3.984e-02   4.816e-02   8.320e-03
 
 	Elements           Molality       Moles
 
-	C                 4.049e-01   4.045e-01
+	C                 4.049e-01   4.046e-01
 
 ----------------------------Description of solution----------------------------
 
                                        pH  =   3.416      Charge balance
-                                       pe  =   9.452      Adjusted to redox equilibrium
-      Specific Conductance (�S/cm, 100�C)  = 311
-                          Density (g/cm�)  =   0.96303
+                                       pe  =   1.885      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm, 100°C)  = 281
+                          Density (g/cm³)  =   0.96303
                                Volume (L)  =   1.05598
+                        Viscosity (mPa s)  =   0.28297
                         Activity of water  =   0.993
-                 Ionic strength (mol/kgw)  =   3.938e-04
+                 Ionic strength (mol/kgw)  =   3.940e-04
                        Mass of water (kg)  =   9.991e-01
-                 Total alkalinity (eq/kg)  =   1.216e-09
+                 Total alkalinity (eq/kg)  =   1.217e-09
                        Total CO2 (mol/kg)  =   4.049e-01
-                         Temperature (�C)  = 100.00
+                         Temperature (°C)  = 100.00
                            Pressure (atm)  = 44.15
-                  Electrical balance (eq)  =  -1.215e-09
+                  Electrical balance (eq)  =  -1.216e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  29
+                               Iterations  =  34
                                   Total H  = 1.109161e+02
-                                  Total O  = 5.626716e+01
+                                  Total O  = 5.626718e+01
 
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm�/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
-   H+              3.938e-04   3.838e-04    -3.405    -3.416    -0.011      0.00
+   H+              3.940e-04   3.840e-04    -3.404    -3.416    -0.011      0.00
    OH-             1.590e-09   1.548e-09    -8.799    -8.810    -0.012     -6.11
    H2O             5.551e+01   9.933e-01     1.744    -0.003     0.000     18.76
-C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00   -87.885   -87.885     0.000     41.01
+C(-4)         4.444e-28
+   CH4             4.444e-28   4.444e-28   -27.352   -27.352     0.000     41.01
 C(4)          4.049e-01
    CO2             3.780e-01   3.780e-01    -0.423    -0.422     0.000     38.77
    (CO2)2          1.326e-02   1.326e-02    -1.877    -1.877     0.000     77.53
-   HCO3-           3.938e-04   3.836e-04    -3.405    -3.416    -0.011     24.81
-   CO3-2           8.198e-11   7.378e-11   -10.086   -10.132    -0.046    -13.47
-H(0)          1.378e-29
-   H2              6.889e-30   6.889e-30   -29.162   -29.162     0.000     28.55
-O(0)          3.513e-15
-   O2              1.757e-15   1.757e-15   -14.755   -14.755     0.000     33.76
+   HCO3-           3.940e-04   3.838e-04    -3.404    -3.416    -0.011     24.18
+   CO3-2           8.124e-11   7.310e-11   -10.090   -10.136    -0.046     -7.58
+H(0)          1.872e-14
+   H2              9.362e-15   9.363e-15   -14.029   -14.029     0.000     28.55
+O(0)          0.000e+00
+   O2              0.000e+00   0.000e+00   -45.022   -45.022     0.000     33.76
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(373 K,  44 atm)
 
-  CH4(g)          -84.86    -87.89   -3.03  CH4
+  CH4(g)          -24.32    -27.35   -3.03  CH4
   CO2(g)            1.58     -0.42   -2.00  CO2	 Pressure  42.9 atm, phi 0.888
-  H2(g)           -26.04    -29.16   -3.12  H2
+  H2(g)           -10.91    -14.03   -3.12  H2
   H2O(g)            0.00     -0.00   -0.01  H2O	 Pressure   1.3 atm, phi 0.779
-  O2(g)           -11.62    -14.76   -3.14  O2
+  O2(g)           -41.89    -45.02   -3.14  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -8470,53 +8560,54 @@ H2O(g)             0.17   1.465e+00  0.695   4.816e-02   5.795e-02   9.787e-03
 
 ----------------------------Description of solution----------------------------
 
-                                       pH  =   3.349      Charge balance
-                                       pe  =   9.639      Adjusted to redox equilibrium
-      Specific Conductance (�S/cm, 100�C)  = 363
-                          Density (g/cm�)  =   0.96489
+                                       pH  =   3.348      Charge balance
+                                       pe  =   1.949      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm, 100°C)  = 328
+                          Density (g/cm³)  =   0.96489
                                Volume (L)  =   1.06054
+                        Viscosity (mPa s)  =   0.28353
                         Activity of water  =   0.991
-                 Ionic strength (mol/kgw)  =   4.606e-04
+                 Ionic strength (mol/kgw)  =   4.609e-04
                        Mass of water (kg)  =   9.989e-01
-                 Total alkalinity (eq/kg)  =   1.216e-09
+                 Total alkalinity (eq/kg)  =   1.217e-09
                        Total CO2 (mol/kg)  =   5.538e-01
-                         Temperature (�C)  = 100.00
+                         Temperature (°C)  = 100.00
                            Pressure (atm)  = 63.31
-                  Electrical balance (eq)  =  -1.215e-09
+                  Electrical balance (eq)  =  -1.216e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
                                Iterations  =  28
                                   Total H  = 1.108965e+02
-                                  Total O  = 5.655461e+01
+                                  Total O  = 5.655464e+01
 
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm�/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
-   H+              4.606e-04   4.480e-04    -3.337    -3.349    -0.012      0.00
-   OH-             1.384e-09   1.344e-09    -8.859    -8.872    -0.013     -6.19
+   H+              4.609e-04   4.483e-04    -3.336    -3.348    -0.012      0.00
+   OH-             1.383e-09   1.343e-09    -8.859    -8.872    -0.013     -6.19
    H2O             5.551e+01   9.910e-01     1.744    -0.004     0.000     18.74
-C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00   -88.732   -88.732     0.000     40.98
+C(-4)         6.246e-28
+   CH4             6.246e-28   6.246e-28   -27.204   -27.204     0.000     40.98
 C(4)          5.538e-01
    CO2             5.058e-01   5.059e-01    -0.296    -0.296     0.000     38.71
    (CO2)2          2.375e-02   2.375e-02    -1.624    -1.624     0.000     77.42
-   HCO3-           4.606e-04   4.477e-04    -3.337    -3.349    -0.012     24.86
-   CO3-2           8.461e-11   7.552e-11   -10.073   -10.122    -0.049    -13.18
-H(0)          7.767e-30
-   H2              3.883e-30   3.884e-30   -29.411   -29.411     0.000     28.54
-O(0)          1.064e-14
-   O2              5.320e-15   5.321e-15   -14.274   -14.274     0.000     33.69
+   HCO3-           4.609e-04   4.480e-04    -3.336    -3.349    -0.012     24.25
+   CO3-2           8.350e-11   7.453e-11   -10.078   -10.128    -0.049     -7.29
+H(0)          1.871e-14
+   H2              9.357e-15   9.358e-15   -14.029   -14.029     0.000     28.54
+O(0)          0.000e+00
+   O2              0.000e+00   0.000e+00   -45.038   -45.038     0.000     33.69
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(373 K,  63 atm)
 
-  CH4(g)          -85.69    -88.73   -3.04  CH4
+  CH4(g)          -24.16    -27.20   -3.04  CH4
   CO2(g)            1.72     -0.30   -2.01  CO2	 Pressure  61.8 atm, phi 0.844
-  H2(g)           -26.28    -29.41   -3.13  H2
+  H2(g)           -10.90    -14.03   -3.13  H2
   H2O(g)            0.01     -0.00   -0.01  H2O	 Pressure   1.5 atm, phi 0.695
-  O2(g)           -11.13    -14.27   -3.14  O2
+  O2(g)           -41.89    -45.04   -3.14  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -8560,57 +8651,58 @@ H2O(g)             0.22   1.653e+00  0.621   5.795e-02   6.931e-02   1.136e-02
 
 	Elements           Molality       Moles
 
-	C                 6.740e-01   6.731e-01
+	C                 6.740e-01   6.732e-01
 
 ----------------------------Description of solution----------------------------
 
                                        pH  =   3.306      Charge balance
-                                       pe  =   9.728      Adjusted to redox equilibrium
-      Specific Conductance (�S/cm, 100�C)  = 400
-                          Density (g/cm�)  =   0.96649
+                                       pe  =   2.091      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm, 100°C)  = 362
+                          Density (g/cm³)  =   0.96649
                                Volume (L)  =   1.06404
+                        Viscosity (mPa s)  =   0.28404
                         Activity of water  =   0.989
-                 Ionic strength (mol/kgw)  =   5.088e-04
+                 Ionic strength (mol/kgw)  =   5.092e-04
                        Mass of water (kg)  =   9.987e-01
-                 Total alkalinity (eq/kg)  =   1.216e-09
+                 Total alkalinity (eq/kg)  =   1.217e-09
                        Total CO2 (mol/kg)  =   6.740e-01
-                         Temperature (�C)  = 100.00
+                         Temperature (°C)  = 100.00
                            Pressure (atm)  = 81.00
-                  Electrical balance (eq)  =  -1.215e-09
+                  Electrical balance (eq)  =  -1.216e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  27
+                               Iterations  =  26
                                   Total H  = 1.108738e+02
-                                  Total O  = 5.678319e+01
+                                  Total O  = 5.678324e+01
 
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm�/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
-   H+              5.088e-04   4.943e-04    -3.293    -3.306    -0.013      0.00
-   OH-             1.272e-09   1.234e-09    -8.896    -8.909    -0.013     -6.27
+   H+              5.092e-04   4.947e-04    -3.293    -3.306    -0.013      0.00
+   OH-             1.271e-09   1.233e-09    -8.896    -8.909    -0.013     -6.27
    H2O             5.551e+01   9.891e-01     1.744    -0.005     0.000     18.72
-C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00   -89.029   -89.029     0.000     40.96
+C(-4)         1.164e-28
+   CH4             1.164e-28   1.164e-28   -27.934   -27.934     0.000     40.96
 C(4)          6.740e-01
-   CO2             6.054e-01   6.055e-01    -0.218    -0.218     0.000     38.66
+   CO2             6.055e-01   6.055e-01    -0.218    -0.218     0.000     38.66
    (CO2)2          3.402e-02   3.403e-02    -1.468    -1.468     0.000     77.32
-   HCO3-           5.088e-04   4.939e-04    -3.293    -3.306    -0.013     24.91
-   CO3-2           8.690e-11   7.715e-11   -10.061   -10.113    -0.052    -12.92
-H(0)          6.186e-30
-   H2              3.093e-30   3.093e-30   -29.510   -29.510     0.000     28.53
-O(0)          1.621e-14
-   O2              8.103e-15   8.103e-15   -14.091   -14.091     0.000     33.64
+   HCO3-           5.092e-04   4.943e-04    -3.293    -3.306    -0.013     24.32
+   CO3-2           8.545e-11   7.586e-11   -10.068   -10.120    -0.052     -7.04
+H(0)          1.162e-14
+   H2              5.810e-15   5.811e-15   -14.236   -14.236     0.000     28.53
+O(0)          0.000e+00
+   O2              0.000e+00   0.000e+00   -44.639   -44.639     0.000     33.64
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(373 K,  81 atm)
 
-  CH4(g)          -85.98    -89.03   -3.05  CH4
+  CH4(g)          -24.88    -27.93   -3.05  CH4
   CO2(g)            1.81     -0.22   -2.02  CO2	 Pressure  79.3 atm, phi 0.805
-  H2(g)           -26.38    -29.51   -3.13  H2
+  H2(g)           -11.10    -14.24   -3.13  H2
   H2O(g)            0.01     -0.00   -0.02  H2O	 Pressure   1.7 atm, phi 0.621
-  O2(g)           -10.94    -14.09   -3.15  O2
+  O2(g)           -41.49    -44.64   -3.15  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -8654,57 +8746,58 @@ H2O(g)             0.27   1.859e+00  0.557   6.931e-02   8.231e-02   1.301e-02
 
 	Elements           Molality       Moles
 
-	C                 7.714e-01   7.702e-01
+	C                 7.714e-01   7.703e-01
 
 ----------------------------Description of solution----------------------------
 
                                        pH  =   3.276      Charge balance
-                                       pe  =   9.750      Adjusted to redox equilibrium
-      Specific Conductance (�S/cm, 100�C)  = 429
-                          Density (g/cm�)  =   0.96788
+                                       pe  =   2.195      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm, 100°C)  = 387
+                          Density (g/cm³)  =   0.96788
                                Volume (L)  =   1.06668
+                        Viscosity (mPa s)  =   0.28451
                         Activity of water  =   0.988
-                 Ionic strength (mol/kgw)  =   5.455e-04
+                 Ionic strength (mol/kgw)  =   5.461e-04
                        Mass of water (kg)  =   9.985e-01
-                 Total alkalinity (eq/kg)  =   1.216e-09
+                 Total alkalinity (eq/kg)  =   1.217e-09
                        Total CO2 (mol/kg)  =   7.714e-01
-                         Temperature (�C)  = 100.00
+                         Temperature (°C)  = 100.00
                            Pressure (atm)  = 97.41
-                  Electrical balance (eq)  =  -1.214e-09
+                  Electrical balance (eq)  =  -1.215e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  26
+                               Iterations  =  25
                                   Total H  = 1.108478e+02
-                                  Total O  = 5.696437e+01
+                                  Total O  = 5.696443e+01
 
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm�/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
-   H+              5.455e-04   5.295e-04    -3.263    -3.276    -0.013      0.00
-   OH-             1.203e-09   1.166e-09    -8.920    -8.933    -0.014     -6.33
+   H+              5.461e-04   5.300e-04    -3.263    -3.276    -0.013      0.00
+   OH-             1.202e-09   1.165e-09    -8.920    -8.934    -0.014     -6.33
    H2O             5.551e+01   9.876e-01     1.744    -0.005     0.000     18.71
-C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00   -88.923   -88.923     0.000     40.94
+C(-4)         3.337e-29
+   CH4             3.337e-29   3.338e-29   -28.477   -28.477     0.000     40.94
 C(4)          7.714e-01
    CO2             6.840e-01   6.841e-01    -0.165    -0.165     0.000     38.62
    (CO2)2          4.343e-02   4.343e-02    -1.362    -1.362     0.000     77.23
-   HCO3-           5.455e-04   5.290e-04    -3.263    -3.277    -0.013     24.96
-   CO3-2           8.897e-11   7.868e-11   -10.051   -10.104    -0.053    -12.68
-H(0)          6.311e-30
-   H2              3.155e-30   3.156e-30   -29.501   -29.501     0.000     28.52
-O(0)          1.509e-14
-   O2              7.544e-15   7.545e-15   -14.122   -14.122     0.000     33.58
+   HCO3-           5.461e-04   5.295e-04    -3.263    -3.276    -0.013     24.38
+   CO3-2           8.718e-11   7.710e-11   -10.060   -10.113    -0.053     -6.80
+H(0)          8.159e-15
+   H2              4.079e-15   4.080e-15   -14.389   -14.389     0.000     28.52
+O(0)          0.000e+00
+   O2              0.000e+00   0.000e+00   -44.345   -44.345     0.000     33.58
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(373 K,  97 atm)
 
-  CH4(g)          -85.86    -88.92   -3.06  CH4
+  CH4(g)          -25.42    -28.48   -3.06  CH4
   CO2(g)            1.87     -0.16   -2.03  CO2	 Pressure  95.5 atm, phi 0.771
-  H2(g)           -26.36    -29.50   -3.14  H2
+  H2(g)           -11.25    -14.39   -3.14  H2
   H2O(g)            0.02     -0.01   -0.02  H2O	 Pressure   1.9 atm, phi 0.557
-  O2(g)           -10.96    -14.12   -3.16  O2
+  O2(g)           -41.18    -44.35   -3.16  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -8752,53 +8845,54 @@ H2O(g)             0.32   2.085e+00  0.501   8.231e-02   9.701e-02   1.470e-02
 
 ----------------------------Description of solution----------------------------
 
-                                       pH  =   3.254      Charge balance
-                                       pe  =   9.727      Adjusted to redox equilibrium
-      Specific Conductance (�S/cm, 100�C)  = 451
-                          Density (g/cm�)  =   0.96910
+                                       pH  =   3.253      Charge balance
+                                       pe  =   2.035      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm, 100°C)  = 408
+                          Density (g/cm³)  =   0.96910
                                Volume (L)  =   1.06867
+                        Viscosity (mPa s)  =   0.28494
                         Activity of water  =   0.986
-                 Ionic strength (mol/kgw)  =   5.747e-04
+                 Ionic strength (mol/kgw)  =   5.754e-04
                        Mass of water (kg)  =   9.982e-01
-                 Total alkalinity (eq/kg)  =   1.216e-09
+                 Total alkalinity (eq/kg)  =   1.217e-09
                        Total CO2 (mol/kg)  =   8.512e-01
-                         Temperature (�C)  = 100.00
+                         Temperature (°C)  = 100.00
                            Pressure (atm)  = 112.79
-                  Electrical balance (eq)  =  -1.214e-09
+                  Electrical balance (eq)  =  -1.215e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  25
+                               Iterations  =  24
                                   Total H  = 1.108184e+02
-                                  Total O  = 5.710863e+01
+                                  Total O  = 5.710869e+01
 
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm�/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
-   H+              5.747e-04   5.574e-04    -3.241    -3.254    -0.013      0.00
-   OH-             1.157e-09   1.120e-09    -8.937    -8.951    -0.014     -6.40
+   H+              5.754e-04   5.580e-04    -3.240    -3.253    -0.013      0.00
+   OH-             1.155e-09   1.119e-09    -8.937    -8.951    -0.014     -6.40
    H2O             5.551e+01   9.864e-01     1.744    -0.006     0.000     18.70
-C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00   -88.525   -88.525     0.000     40.93
+C(-4)         1.028e-27
+   CH4             1.028e-27   1.028e-27   -26.988   -26.988     0.000     40.93
 C(4)          8.512e-01
-   CO2             7.470e-01   7.471e-01    -0.127    -0.127     0.000     38.57
+   CO2             7.471e-01   7.471e-01    -0.127    -0.127     0.000     38.57
    (CO2)2          5.180e-02   5.181e-02    -1.286    -1.286     0.000     77.15
-   HCO3-           5.747e-04   5.569e-04    -3.241    -3.254    -0.014     25.00
-   CO3-2           9.088e-11   8.013e-11   -10.042   -10.096    -0.055    -12.47
-H(0)          7.686e-30
-   H2              3.843e-30   3.844e-30   -29.415   -29.415     0.000     28.52
-O(0)          9.880e-15
-   O2              4.940e-15   4.941e-15   -14.306   -14.306     0.000     33.54
+   HCO3-           5.754e-04   5.575e-04    -3.240    -3.254    -0.014     24.43
+   CO3-2           8.877e-11   7.826e-11   -10.052   -10.106    -0.055     -6.59
+H(0)          1.862e-14
+   H2              9.308e-15   9.309e-15   -14.031   -14.031     0.000     28.52
+O(0)          0.000e+00
+   O2              0.000e+00   0.000e+00   -45.075   -45.075     0.000     33.54
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(373 K, 113 atm)
 
-  CH4(g)          -85.46    -88.52   -3.07  CH4
+  CH4(g)          -23.92    -26.99   -3.07  CH4
   CO2(g)            1.91     -0.13   -2.04  CO2	 Pressure 110.7 atm, phi 0.741
-  H2(g)           -26.27    -29.42   -3.15  H2
+  H2(g)           -10.89    -14.03   -3.15  H2
   H2O(g)            0.02     -0.01   -0.02  H2O	 Pressure   2.1 atm, phi 0.501
-  O2(g)           -11.14    -14.31   -3.17  O2
+  O2(g)           -41.91    -45.07   -3.17  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -8842,57 +8936,58 @@ H2O(g)             0.37   2.333e+00  0.451   9.701e-02   1.134e-01   1.641e-02
 
 	Elements           Molality       Moles
 
-	C                 9.179e-01   9.161e-01
+	C                 9.180e-01   9.161e-01
 
 ----------------------------Description of solution----------------------------
 
                                        pH  =   3.236      Charge balance
-                                       pe  =   9.618      Adjusted to redox equilibrium
-      Specific Conductance (�S/cm, 100�C)  = 469
-                          Density (g/cm�)  =   0.97021
+                                       pe  =   2.091      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm, 100°C)  = 424
+                          Density (g/cm³)  =   0.97021
                                Volume (L)  =   1.07015
+                        Viscosity (mPa s)  =   0.28535
                         Activity of water  =   0.985
-                 Ionic strength (mol/kgw)  =   5.989e-04
+                 Ionic strength (mol/kgw)  =   5.996e-04
                        Mass of water (kg)  =   9.979e-01
-                 Total alkalinity (eq/kg)  =   1.216e-09
-                       Total CO2 (mol/kg)  =   9.179e-01
-                         Temperature (�C)  = 100.00
+                 Total alkalinity (eq/kg)  =   1.218e-09
+                       Total CO2 (mol/kg)  =   9.180e-01
+                         Temperature (°C)  = 100.00
                            Pressure (atm)  = 127.46
-                  Electrical balance (eq)  =  -1.214e-09
+                  Electrical balance (eq)  =  -1.215e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  25
+                               Iterations  =  23
                                   Total H  = 1.107856e+02
-                                  Total O  = 5.722490e+01
+                                  Total O  = 5.722497e+01
 
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm�/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
-   H+              5.989e-04   5.805e-04    -3.223    -3.236    -0.014      0.00
-   OH-             1.124e-09   1.088e-09    -8.949    -8.963    -0.014     -6.46
+   H+              5.996e-04   5.812e-04    -3.222    -3.236    -0.014      0.00
+   OH-             1.123e-09   1.087e-09    -8.950    -8.964    -0.014     -6.46
    H2O             5.551e+01   9.854e-01     1.744    -0.006     0.000     18.68
-C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00   -87.493   -87.493     0.000     40.91
-C(4)          9.179e-01
+C(-4)         5.296e-28
+   CH4             5.296e-28   5.297e-28   -27.276   -27.276     0.000     40.91
+C(4)          9.180e-01
    CO2             7.989e-01   7.990e-01    -0.098    -0.097     0.000     38.53
    (CO2)2          5.924e-02   5.925e-02    -1.227    -1.227     0.000     77.07
-   HCO3-           5.989e-04   5.800e-04    -3.223    -3.237    -0.014     25.04
-   CO3-2           9.268e-11   8.152e-11   -10.033   -10.089    -0.056    -12.26
-H(0)          1.356e-29
-   H2              6.781e-30   6.782e-30   -29.169   -29.169     0.000     28.51
-O(0)          3.088e-15
-   O2              1.544e-15   1.544e-15   -14.811   -14.811     0.000     33.49
+   HCO3-           5.996e-04   5.807e-04    -3.222    -3.236    -0.014     24.48
+   CO3-2           9.025e-11   7.938e-11   -10.045   -10.100    -0.056     -6.38
+H(0)          1.536e-14
+   H2              7.682e-15   7.683e-15   -14.115   -14.114     0.000     28.51
+O(0)          0.000e+00
+   O2              0.000e+00   0.000e+00   -44.920   -44.920     0.000     33.49
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(373 K, 127 atm)
 
-  CH4(g)          -84.42    -87.49   -3.08  CH4
+  CH4(g)          -24.20    -27.28   -3.08  CH4
   CO2(g)            1.95     -0.10   -2.05  CO2	 Pressure 125.1 atm, phi 0.714
-  H2(g)           -26.02    -29.17   -3.15  H2
+  H2(g)           -10.96    -14.11   -3.15  H2
   H2O(g)            0.02     -0.01   -0.03  H2O	 Pressure   2.3 atm, phi 0.451
-  O2(g)           -11.64    -14.81   -3.17  O2
+  O2(g)           -41.75    -44.92   -3.17  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -8940,53 +9035,54 @@ H2O(g)             0.42   2.605e+00  0.407   1.134e-01   1.315e-01   1.811e-02
 
 ----------------------------Description of solution----------------------------
 
-                                       pH  =   3.222      Charge balance
-                                       pe  =   9.676      Adjusted to redox equilibrium
-      Specific Conductance (�S/cm, 100�C)  = 485
-                          Density (g/cm�)  =   0.97124
+                                       pH  =   3.221      Charge balance
+                                       pe  =   2.134      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm, 100°C)  = 438
+                          Density (g/cm³)  =   0.97124
                                Volume (L)  =   1.07126
+                        Viscosity (mPa s)  =   0.28575
                         Activity of water  =   0.985
-                 Ionic strength (mol/kgw)  =   6.197e-04
+                 Ionic strength (mol/kgw)  =   6.204e-04
                        Mass of water (kg)  =   9.976e-01
-                 Total alkalinity (eq/kg)  =   1.217e-09
+                 Total alkalinity (eq/kg)  =   1.218e-09
                        Total CO2 (mol/kg)  =   9.752e-01
-                         Temperature (�C)  = 100.00
+                         Temperature (°C)  = 100.00
                            Pressure (atm)  = 141.77
-                  Electrical balance (eq)  =  -1.214e-09
+                  Electrical balance (eq)  =  -1.215e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  29
+                               Iterations  =  23
                                   Total H  = 1.107494e+02
-                                  Total O  = 5.732045e+01
+                                  Total O  = 5.732053e+01
 
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm�/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
-   H+              6.197e-04   6.004e-04    -3.208    -3.222    -0.014      0.00
-   OH-             1.099e-09   1.064e-09    -8.959    -8.973    -0.014     -6.51
+   H+              6.204e-04   6.011e-04    -3.207    -3.221    -0.014      0.00
+   OH-             1.098e-09   1.062e-09    -8.959    -8.974    -0.014     -6.51
    H2O             5.551e+01   9.845e-01     1.744    -0.007     0.000     18.67
-C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00   -87.822   -87.822     0.000     40.89
+C(-4)         3.275e-28
+   CH4             3.275e-28   3.275e-28   -27.485   -27.485     0.000     40.89
 C(4)          9.752e-01
-   CO2             8.427e-01   8.429e-01    -0.074    -0.074     0.000     38.49
+   CO2             8.428e-01   8.429e-01    -0.074    -0.074     0.000     38.49
    (CO2)2          6.592e-02   6.593e-02    -1.181    -1.181     0.000     76.99
-   HCO3-           6.197e-04   5.998e-04    -3.208    -3.222    -0.014     25.08
-   CO3-2           9.442e-11   8.289e-11   -10.025   -10.081    -0.057    -12.07
-H(0)          1.097e-29
-   H2              5.487e-30   5.487e-30   -29.261   -29.261     0.000     28.50
-O(0)          4.593e-15
-   O2              2.297e-15   2.297e-15   -14.639   -14.639     0.000     33.45
+   HCO3-           6.204e-04   6.006e-04    -3.207    -3.221    -0.014     24.53
+   CO3-2           9.168e-11   8.048e-11   -10.038   -10.094    -0.057     -6.19
+H(0)          1.332e-14
+   H2              6.661e-15   6.662e-15   -14.176   -14.176     0.000     28.50
+O(0)          0.000e+00
+   O2              0.000e+00   0.000e+00   -44.807   -44.807     0.000     33.45
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(373 K, 142 atm)
 
-  CH4(g)          -84.74    -87.82   -3.09  CH4
+  CH4(g)          -24.40    -27.48   -3.09  CH4
   CO2(g)            1.98     -0.07   -2.06  CO2	 Pressure 139.2 atm, phi 0.689
-  H2(g)           -26.10    -29.26   -3.16  H2
+  H2(g)           -11.02    -14.18   -3.16  H2
   H2O(g)            0.03     -0.01   -0.03  H2O	 Pressure   2.6 atm, phi 0.407
-  O2(g)           -11.46    -14.64   -3.18  O2
+  O2(g)           -41.63    -44.81   -3.18  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -9034,53 +9130,54 @@ H2O(g)             0.46   2.906e+00  0.368   1.315e-01   1.513e-01   1.977e-02
 
 ----------------------------Description of solution----------------------------
 
-                                       pH  =   3.209      Charge balance
-                                       pe  =   9.776      Adjusted to redox equilibrium
-      Specific Conductance (�S/cm, 100�C)  = 498
-                          Density (g/cm�)  =   0.97222
+                                       pH  =   3.208      Charge balance
+                                       pe  =   1.940      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm, 100°C)  = 451
+                          Density (g/cm³)  =   0.97222
                                Volume (L)  =   1.07208
+                        Viscosity (mPa s)  =   0.28615
                         Activity of water  =   0.984
-                 Ionic strength (mol/kgw)  =   6.383e-04
+                 Ionic strength (mol/kgw)  =   6.391e-04
                        Mass of water (kg)  =   9.973e-01
-                 Total alkalinity (eq/kg)  =   1.217e-09
+                 Total alkalinity (eq/kg)  =   1.218e-09
                        Total CO2 (mol/kg)  =   1.026e+00
-                         Temperature (�C)  = 100.00
+                         Temperature (°C)  = 100.00
                            Pressure (atm)  = 156.12
-                  Electrical balance (eq)  =  -1.214e-09
+                  Electrical balance (eq)  =  -1.215e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  26
+                               Iterations  =  24
                                   Total H  = 1.107098e+02
-                                  Total O  = 5.740106e+01
+                                  Total O  = 5.740115e+01
 
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm�/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
-   H+              6.383e-04   6.181e-04    -3.195    -3.209    -0.014      0.00
-   OH-             1.080e-09   1.045e-09    -8.966    -8.981    -0.015     -6.57
+   H+              6.391e-04   6.190e-04    -3.194    -3.208    -0.014      0.00
+   OH-             1.079e-09   1.043e-09    -8.967    -8.982    -0.015     -6.57
    H2O             5.551e+01   9.838e-01     1.744    -0.007     0.000     18.66
-C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00   -88.507   -88.507     0.000     40.88
+C(-4)         1.514e-26
+   CH4             1.514e-26   1.514e-26   -25.820   -25.820     0.000     40.88
 C(4)          1.026e+00
-   CO2             8.811e-01   8.812e-01    -0.055    -0.055     0.000     38.46
+   CO2             8.812e-01   8.812e-01    -0.055    -0.055     0.000     38.46
    (CO2)2          7.207e-02   7.208e-02    -1.142    -1.142     0.000     76.91
-   HCO3-           6.383e-04   6.176e-04    -3.195    -3.209    -0.014     25.11
-   CO3-2           9.617e-11   8.428e-11   -10.017   -10.074    -0.057    -11.87
-H(0)          7.247e-30
-   H2              3.624e-30   3.624e-30   -29.441   -29.441     0.000     28.50
-O(0)          1.026e-14
-   O2              5.129e-15   5.130e-15   -14.290   -14.290     0.000     33.40
+   HCO3-           6.391e-04   6.184e-04    -3.194    -3.209    -0.014     24.58
+   CO3-2           9.310e-11   8.159e-11   -10.031   -10.088    -0.057     -5.99
+H(0)          3.404e-14
+   H2              1.702e-14   1.702e-14   -13.769   -13.769     0.000     28.50
+O(0)          0.000e+00
+   O2              0.000e+00   0.000e+00   -45.634   -45.634     0.000     33.40
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(373 K, 156 atm)
 
-  CH4(g)          -85.41    -88.51   -3.09  CH4
+  CH4(g)          -22.73    -25.82   -3.09  CH4
   CO2(g)            2.01     -0.05   -2.06  CO2	 Pressure 153.2 atm, phi 0.666
-  H2(g)           -26.28    -29.44   -3.16  H2
+  H2(g)           -10.61    -13.77   -3.16  H2
   H2O(g)            0.03     -0.01   -0.04  H2O	 Pressure   2.9 atm, phi 0.368
-  O2(g)           -11.10    -14.29   -3.19  O2
+  O2(g)           -42.45    -45.63   -3.19  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -9129,52 +9226,53 @@ H2O(g)             0.51   3.242e+00  0.332   1.513e-01   1.727e-01   2.137e-02
 ----------------------------Description of solution----------------------------
 
                                        pH  =   3.197      Charge balance
-                                       pe  =   9.830      Adjusted to redox equilibrium
-      Specific Conductance (�S/cm, 100�C)  = 511
-                          Density (g/cm�)  =   0.97320
+                                       pe  =   1.967      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm, 100°C)  = 462
+                          Density (g/cm³)  =   0.97320
                                Volume (L)  =   1.07268
+                        Viscosity (mPa s)  =   0.28656
                         Activity of water  =   0.983
-                 Ionic strength (mol/kgw)  =   6.556e-04
+                 Ionic strength (mol/kgw)  =   6.566e-04
                        Mass of water (kg)  =   9.969e-01
-                 Total alkalinity (eq/kg)  =   1.217e-09
+                 Total alkalinity (eq/kg)  =   1.218e-09
                        Total CO2 (mol/kg)  =   1.072e+00
-                         Temperature (�C)  = 100.00
+                         Temperature (°C)  = 100.00
                            Pressure (atm)  = 170.91
-                  Electrical balance (eq)  =  -1.213e-09
+                  Electrical balance (eq)  =  -1.215e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  27
+                               Iterations  =  26
                                   Total H  = 1.106671e+02
-                                  Total O  = 5.747128e+01
+                                  Total O  = 5.747138e+01
 
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm�/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
-   H+              6.556e-04   6.347e-04    -3.183    -3.197    -0.014      0.00
-   OH-             1.065e-09   1.029e-09    -8.973    -8.987    -0.015     -6.63
+   H+              6.566e-04   6.356e-04    -3.183    -3.197    -0.014      0.00
+   OH-             1.063e-09   1.028e-09    -8.973    -8.988    -0.015     -6.63
    H2O             5.551e+01   9.831e-01     1.744    -0.007     0.000     18.64
-C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00   -88.838   -88.838     0.000     40.86
+C(-4)         1.176e-26
+   CH4             1.176e-26   1.176e-26   -25.930   -25.930     0.000     40.86
 C(4)          1.072e+00
-   CO2             9.158e-01   9.160e-01    -0.038    -0.038     0.000     38.42
+   CO2             9.159e-01   9.160e-01    -0.038    -0.038     0.000     38.42
    (CO2)2          7.786e-02   7.787e-02    -1.109    -1.109     0.000     76.83
-   HCO3-           6.556e-04   6.341e-04    -3.183    -3.198    -0.014     25.15
-   CO3-2           9.797e-11   8.572e-11   -10.009   -10.067    -0.058    -11.67
-H(0)          5.877e-30
-   H2              2.939e-30   2.939e-30   -29.532   -29.532     0.000     28.49
-O(0)          1.518e-14
-   O2              7.591e-15   7.592e-15   -14.120   -14.120     0.000     33.36
+   HCO3-           6.566e-04   6.350e-04    -3.183    -3.197    -0.015     24.63
+   CO3-2           9.456e-11   8.273e-11   -10.024   -10.082    -0.058     -5.79
+H(0)          3.136e-14
+   H2              1.568e-14   1.568e-14   -13.805   -13.805     0.000     28.49
+O(0)          0.000e+00
+   O2              0.000e+00   0.000e+00   -45.574   -45.574     0.000     33.36
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(373 K, 171 atm)
 
-  CH4(g)          -85.74    -88.84   -3.10  CH4
+  CH4(g)          -22.83    -25.93   -3.10  CH4
   CO2(g)            2.03     -0.04   -2.07  CO2	 Pressure 167.7 atm, phi 0.645
-  H2(g)           -26.36    -29.53   -3.17  H2
+  H2(g)           -10.64    -13.80   -3.17  H2
   H2O(g)            0.03     -0.01   -0.04  H2O	 Pressure   3.2 atm, phi 0.332
-  O2(g)           -10.92    -14.12   -3.20  O2
+  O2(g)           -42.38    -45.57   -3.20  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -9222,53 +9320,54 @@ H2O(g)             0.56   3.618e+00  0.300   1.727e-01   1.955e-01   2.287e-02
 
 ----------------------------Description of solution----------------------------
 
-                                       pH  =   3.187      Charge balance
-                                       pe  =   9.809      Adjusted to redox equilibrium
-      Specific Conductance (�S/cm, 100�C)  = 523
-                          Density (g/cm�)  =   0.97420
-                               Volume (L)  =   1.07310
+                                       pH  =   3.186      Charge balance
+                                       pe  =   1.927      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm, 100°C)  = 474
+                          Density (g/cm³)  =   0.97420
+                               Volume (L)  =   1.07311
+                        Viscosity (mPa s)  =   0.28699
                         Activity of water  =   0.982
-                 Ionic strength (mol/kgw)  =   6.725e-04
+                 Ionic strength (mol/kgw)  =   6.735e-04
                        Mass of water (kg)  =   9.965e-01
-                 Total alkalinity (eq/kg)  =   1.217e-09
+                 Total alkalinity (eq/kg)  =   1.218e-09
                        Total CO2 (mol/kg)  =   1.116e+00
-                         Temperature (�C)  = 100.00
+                         Temperature (°C)  = 100.00
                            Pressure (atm)  = 186.59
-                  Electrical balance (eq)  =  -1.213e-09
+                  Electrical balance (eq)  =  -1.214e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  29
-                                  Total H  = 1.106213e+02
-                                  Total O  = 5.753469e+01
+                               Iterations  =  27
+                                  Total H  = 1.106214e+02
+                                  Total O  = 5.753479e+01
 
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm�/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
-   H+              6.725e-04   6.508e-04    -3.172    -3.187    -0.014      0.00
-   OH-             1.052e-09   1.017e-09    -8.978    -8.993    -0.015     -6.69
+   H+              6.735e-04   6.518e-04    -3.172    -3.186    -0.014      0.00
+   OH-             1.051e-09   1.015e-09    -8.979    -8.993    -0.015     -6.69
    H2O             5.551e+01   9.824e-01     1.744    -0.008     0.000     18.63
-C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00   -88.580   -88.580     0.000     40.84
+C(-4)         3.048e-26
+   CH4             3.048e-26   3.049e-26   -25.516   -25.516     0.000     40.84
 C(4)          1.116e+00
-   CO2             9.483e-01   9.485e-01    -0.023    -0.023     0.000     38.38
+   CO2             9.484e-01   9.485e-01    -0.023    -0.023     0.000     38.38
    (CO2)2          8.348e-02   8.349e-02    -1.078    -1.078     0.000     76.75
-   HCO3-           6.725e-04   6.501e-04    -3.172    -3.187    -0.015     25.19
-   CO3-2           9.987e-11   8.726e-11   -10.001   -10.059    -0.059    -11.46
-H(0)          6.695e-30
-   H2              3.347e-30   3.348e-30   -29.475   -29.475     0.000     28.48
-O(0)          1.137e-14
-   O2              5.687e-15   5.688e-15   -14.245   -14.245     0.000     33.31
+   HCO3-           6.735e-04   6.511e-04    -3.172    -3.186    -0.015     24.69
+   CO3-2           9.609e-11   8.395e-11   -10.017   -10.076    -0.059     -5.58
+H(0)          3.906e-14
+   H2              1.953e-14   1.953e-14   -13.709   -13.709     0.000     28.48
+O(0)          0.000e+00
+   O2              0.000e+00   0.000e+00   -45.777   -45.777     0.000     33.31
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(373 K, 187 atm)
 
-  CH4(g)          -85.47    -88.58   -3.11  CH4
+  CH4(g)          -22.40    -25.52   -3.11  CH4
   CO2(g)            2.06     -0.02   -2.08  CO2	 Pressure 183.0 atm, phi 0.624
-  H2(g)           -26.30    -29.48   -3.18  H2
+  H2(g)           -10.53    -13.71   -3.18  H2
   H2O(g)            0.04     -0.01   -0.04  H2O	 Pressure   3.6 atm, phi 0.300
-  O2(g)           -11.04    -14.25   -3.20  O2
+  O2(g)           -42.57    -45.78   -3.20  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -9316,53 +9415,54 @@ H2O(g)             0.61   4.045e+00  0.271   1.955e-01   2.198e-01   2.424e-02
 
 ----------------------------Description of solution----------------------------
 
-                                       pH  =   3.176      Charge balance
-                                       pe  =   9.705      Adjusted to redox equilibrium
-      Specific Conductance (�S/cm, 100�C)  = 536
-                          Density (g/cm�)  =   0.97525
+                                       pH  =   3.175      Charge balance
+                                       pe  =   2.045      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm, 100°C)  = 485
+                          Density (g/cm³)  =   0.97525
                                Volume (L)  =   1.07339
+                        Viscosity (mPa s)  =   0.28746
                         Activity of water  =   0.982
-                 Ionic strength (mol/kgw)  =   6.893e-04
+                 Ionic strength (mol/kgw)  =   6.905e-04
                        Mass of water (kg)  =   9.960e-01
-                 Total alkalinity (eq/kg)  =   1.215e-09
+                 Total alkalinity (eq/kg)  =   1.218e-09
                        Total CO2 (mol/kg)  =   1.158e+00
-                         Temperature (�C)  = 100.00
+                         Temperature (°C)  = 100.00
                            Pressure (atm)  = 203.65
-                  Electrical balance (eq)  =  -1.211e-09
+                  Electrical balance (eq)  =  -1.213e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
                                Iterations  =  29
                                   Total H  = 1.105729e+02
-                                  Total O  = 5.759412e+01
+                                  Total O  = 5.759422e+01
 
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm�/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
-   H+              6.893e-04   6.669e-04    -3.162    -3.176    -0.014      0.00
-   OH-             1.041e-09   1.006e-09    -8.982    -8.997    -0.015     -6.75
+   H+              6.905e-04   6.680e-04    -3.161    -3.175    -0.014      0.00
+   OH-             1.040e-09   1.004e-09    -8.983    -8.998    -0.015     -6.75
    H2O             5.551e+01   9.818e-01     1.744    -0.008     0.000     18.62
-C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00   -87.659   -87.659     0.000     40.82
+C(-4)         4.229e-27
+   CH4             4.229e-27   4.230e-27   -26.374   -26.374     0.000     40.82
 C(4)          1.158e+00
-   CO2             9.796e-01   9.798e-01    -0.009    -0.009     0.000     38.33
+   CO2             9.797e-01   9.798e-01    -0.009    -0.009     0.000     38.33
    (CO2)2          8.908e-02   8.909e-02    -1.050    -1.050     0.000     76.66
-   HCO3-           6.893e-04   6.662e-04    -3.162    -3.176    -0.015     25.24
-   CO3-2           1.020e-10   8.895e-11    -9.992   -10.051    -0.059    -11.24
-H(0)          1.116e-29
-   H2              5.582e-30   5.583e-30   -29.253   -29.253     0.000     28.48
-O(0)          3.967e-15
-   O2              1.984e-15   1.984e-15   -14.703   -14.702     0.000     33.26
+   HCO3-           6.905e-04   6.673e-04    -3.161    -3.176    -0.015     24.74
+   CO3-2           9.776e-11   8.528e-11   -10.010   -10.069    -0.059     -5.36
+H(0)          2.340e-14
+   H2              1.170e-14   1.170e-14   -13.932   -13.932     0.000     28.48
+O(0)          0.000e+00
+   O2              0.000e+00   0.000e+00   -45.345   -45.345     0.000     33.26
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(373 K, 204 atm)
 
-  CH4(g)          -84.54    -87.66   -3.12  CH4
+  CH4(g)          -23.25    -26.37   -3.12  CH4
   CO2(g)            2.08     -0.01   -2.09  CO2	 Pressure 199.6 atm, phi 0.603
-  H2(g)           -26.07    -29.25   -3.18  H2
+  H2(g)           -10.75    -13.93   -3.18  H2
   H2O(g)            0.04     -0.01   -0.05  H2O	 Pressure   4.0 atm, phi 0.271
-  O2(g)           -11.49    -14.70   -3.21  O2
+  O2(g)           -42.13    -45.35   -3.21  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -9411,52 +9511,53 @@ H2O(g)             0.66   4.530e+00  0.245   2.198e-01   2.452e-01   2.545e-02
 ----------------------------Description of solution----------------------------
 
                                        pH  =   3.165      Charge balance
-                                       pe  =   9.737      Adjusted to redox equilibrium
-      Specific Conductance (�S/cm, 100�C)  = 548
-                          Density (g/cm�)  =   0.97639
-                               Volume (L)  =   1.07354
+                                       pe  =   9.644      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm, 100°C)  = 496
+                          Density (g/cm³)  =   0.97639
+                               Volume (L)  =   1.07355
+                        Viscosity (mPa s)  =   0.28797
                         Activity of water  =   0.981
-                 Ionic strength (mol/kgw)  =   7.068e-04
+                 Ionic strength (mol/kgw)  =   7.080e-04
                        Mass of water (kg)  =   9.956e-01
-                 Total alkalinity (eq/kg)  =   1.215e-09
+                 Total alkalinity (eq/kg)  =   1.213e-09
                        Total CO2 (mol/kg)  =   1.201e+00
-                         Temperature (�C)  = 100.00
+                         Temperature (°C)  = 100.00
                            Pressure (atm)  = 222.60
-                  Electrical balance (eq)  =  -1.209e-09
+                  Electrical balance (eq)  =  -1.208e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  33
+                               Iterations  =  35
                                   Total H  = 1.105220e+02
-                                  Total O  = 5.765186e+01
+                                  Total O  = 5.765197e+01
 
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm�/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
-   H+              7.068e-04   6.835e-04    -3.151    -3.165    -0.015      0.00
-   OH-             1.032e-09   9.968e-10    -8.986    -9.001    -0.015     -6.83
+   H+              7.080e-04   6.847e-04    -3.150    -3.165    -0.015      0.00
+   OH-             1.031e-09   9.951e-10    -8.987    -9.002    -0.015     -6.83
    H2O             5.551e+01   9.812e-01     1.744    -0.008     0.000     18.60
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00   -87.824   -87.824     0.000     40.80
+   CH4             0.000e+00   0.000e+00   -87.076   -87.076     0.000     40.80
 C(4)          1.201e+00
-   CO2             1.010e+00   1.011e+00     0.005     0.005     0.000     38.28
+   CO2             1.011e+00   1.011e+00     0.005     0.005     0.000     38.28
    (CO2)2          9.478e-02   9.480e-02    -1.023    -1.023     0.000     76.56
-   HCO3-           7.068e-04   6.828e-04    -3.151    -3.166    -0.015     25.28
-   CO3-2           1.043e-10   9.085e-11    -9.982   -10.042    -0.060    -10.99
-H(0)          9.954e-30
-   H2              4.977e-30   4.978e-30   -29.303   -29.303     0.000     28.47
-O(0)          4.824e-15
-   O2              2.412e-15   2.413e-15   -14.618   -14.618     0.000     33.21
+   HCO3-           7.080e-04   6.840e-04    -3.150    -3.165    -0.015     24.81
+   CO3-2           9.961e-11   8.677e-11   -10.002   -10.062    -0.060     -5.12
+H(0)          1.532e-29
+   H2              7.659e-30   7.661e-30   -29.116   -29.116     0.000     28.47
+O(0)          2.037e-15
+   O2              1.019e-15   1.019e-15   -14.992   -14.992     0.000     33.21
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(373 K, 223 atm)
 
-  CH4(g)          -84.69    -87.82   -3.13  CH4
+  CH4(g)          -83.94    -87.08   -3.13  CH4
   CO2(g)            2.10      0.00   -2.10  CO2	 Pressure 218.1 atm, phi 0.583
-  H2(g)           -26.11    -29.30   -3.19  H2
+  H2(g)           -25.93    -29.12   -3.19  H2
   H2O(g)            0.05     -0.01   -0.05  H2O	 Pressure   4.5 atm, phi 0.245
-  O2(g)           -11.40    -14.62   -3.22  O2
+  O2(g)           -11.77    -14.99   -3.22  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -9484,7 +9585,7 @@ Reaction 1.
 
 -----------------------------------Gas phase-----------------------------------
 
-Total pressure: 244.03      atmospheres          (Peng-Robinson calculation)
+Total pressure: 244.02      atmospheres          (Peng-Robinson calculation)
     Gas volume:   1.00e+00 liters
   Molar volume:   7.67e-02 liters/mole
    P * Vm / RT:  0.61142  (Compressibility Factor Z) 
@@ -9504,53 +9605,54 @@ H2O(g)             0.71   5.087e+00  0.221   2.452e-01   2.717e-01   2.646e-02
 
 ----------------------------Description of solution----------------------------
 
-                                       pH  =   3.154      Charge balance
-                                       pe  =   9.846      Adjusted to redox equilibrium
-      Specific Conductance (�S/cm, 100�C)  = 561
-                          Density (g/cm�)  =   0.97763
+                                       pH  =   3.153      Charge balance
+                                       pe  =   2.372      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm, 100°C)  = 508
+                          Density (g/cm³)  =   0.97763
                                Volume (L)  =   1.07359
+                        Viscosity (mPa s)  =   0.28856
                         Activity of water  =   0.981
-                 Ionic strength (mol/kgw)  =   7.252e-04
+                 Ionic strength (mol/kgw)  =   7.266e-04
                        Mass of water (kg)  =   9.951e-01
-                 Total alkalinity (eq/kg)  =   1.215e-09
+                 Total alkalinity (eq/kg)  =   1.214e-09
                        Total CO2 (mol/kg)  =   1.244e+00
-                         Temperature (�C)  = 100.00
-                           Pressure (atm)  = 244.03
-                  Electrical balance (eq)  =  -1.209e-09
+                         Temperature (°C)  = 100.00
+                           Pressure (atm)  = 244.02
+                  Electrical balance (eq)  =  -1.208e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  39
+                               Iterations  =  38
                                   Total H  = 1.104690e+02
-                                  Total O  = 5.770981e+01
+                                  Total O  = 5.770992e+01
 
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm�/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
-   H+              7.252e-04   7.011e-04    -3.140    -3.154    -0.015      0.00
-   OH-             1.025e-09   9.891e-10    -8.989    -9.005    -0.015     -6.91
+   H+              7.266e-04   7.024e-04    -3.139    -3.153    -0.015      0.00
+   OH-             1.023e-09   9.872e-10    -8.990    -9.006    -0.015     -6.91
    H2O             5.551e+01   9.806e-01     1.744    -0.009     0.000     18.58
-C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00   -88.609   -88.609     0.000     40.78
+C(-4)         1.564e-29
+   CH4             1.564e-29   1.564e-29   -28.806   -28.806     0.000     40.78
 C(4)          1.244e+00
    CO2             1.042e+00   1.042e+00     0.018     0.018     0.000     38.23
    (CO2)2          1.007e-01   1.007e-01    -0.997    -0.997     0.000     76.46
-   HCO3-           7.252e-04   7.004e-04    -3.140    -3.155    -0.015     25.34
-   CO3-2           1.069e-10   9.302e-11    -9.971   -10.031    -0.061    -10.71
-H(0)          6.207e-30
-   H2              3.103e-30   3.104e-30   -29.508   -29.508     0.000     28.46
-O(0)          1.195e-14
-   O2              5.973e-15   5.974e-15   -14.224   -14.224     0.000     33.15
+   HCO3-           7.266e-04   7.016e-04    -3.139    -3.154    -0.015     24.88
+   CO3-2           1.017e-10   8.846e-11    -9.993   -10.053    -0.061     -4.84
+H(0)          5.542e-15
+   H2              2.771e-15   2.771e-15   -14.557   -14.557     0.000     28.46
+O(0)          0.000e+00
+   O2              0.000e+00   0.000e+00   -44.125   -44.125     0.000     33.15
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(373 K, 244 atm)
 
-  CH4(g)          -85.46    -88.61   -3.14  CH4
+  CH4(g)          -25.66    -28.81   -3.14  CH4
   CO2(g)            2.13      0.02   -2.11  CO2	 Pressure 238.9 atm, phi 0.563
-  H2(g)           -26.31    -29.51   -3.20  H2
+  H2(g)           -11.36    -14.56   -3.20  H2
   H2O(g)            0.05     -0.01   -0.06  H2O	 Pressure   5.1 atm, phi 0.221
-  O2(g)           -10.99    -14.22   -3.23  O2
+  O2(g)           -40.90    -44.13   -3.23  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -9598,53 +9700,54 @@ H2O(g)             0.76   5.727e+00  0.199   2.717e-01   2.989e-01   2.722e-02
 
 ----------------------------Description of solution----------------------------
 
-                                       pH  =   3.143      Charge balance
-                                       pe  =   9.726      Adjusted to redox equilibrium
-      Specific Conductance (�S/cm, 100�C)  = 575
-                          Density (g/cm�)  =   0.97902
+                                       pH  =   3.142      Charge balance
+                                       pe  =  10.120      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm, 100°C)  = 521
+                          Density (g/cm³)  =   0.97903
                                Volume (L)  =   1.07352
+                        Viscosity (mPa s)  =   0.28922
                         Activity of water  =   0.980
-                 Ionic strength (mol/kgw)  =   7.451e-04
+                 Ionic strength (mol/kgw)  =   7.466e-04
                        Mass of water (kg)  =   9.946e-01
-                 Total alkalinity (eq/kg)  =   1.215e-09
+                 Total alkalinity (eq/kg)  =   1.214e-09
                        Total CO2 (mol/kg)  =   1.288e+00
-                         Temperature (�C)  = 100.00
+                         Temperature (°C)  = 100.00
                            Pressure (atm)  = 268.56
-                  Electrical balance (eq)  =  -1.209e-09
+                  Electrical balance (eq)  =  -1.208e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  45
+                               Iterations  =  46
                                   Total H  = 1.104146e+02
-                                  Total O  = 5.776956e+01
+                                  Total O  = 5.776968e+01
 
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm�/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
-   H+              7.451e-04   7.201e-04    -3.128    -3.143    -0.015      0.00
-   OH-             1.019e-09   9.828e-10    -8.992    -9.008    -0.016     -7.00
+   H+              7.466e-04   7.215e-04    -3.127    -3.142    -0.015      0.00
+   OH-             1.017e-09   9.809e-10    -8.993    -9.008    -0.016     -7.00
    H2O             5.551e+01   9.799e-01     1.744    -0.009     0.000     18.56
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00   -87.553   -87.553     0.000     40.75
+   CH4             0.000e+00   0.000e+00   -90.702   -90.702     0.000     40.75
 C(4)          1.288e+00
    CO2             1.073e+00   1.074e+00     0.031     0.031     0.000     38.17
    (CO2)2          1.070e-01   1.070e-01    -0.971    -0.971     0.000     76.33
-   HCO3-           7.451e-04   7.193e-04    -3.128    -3.143    -0.015     25.40
-   CO3-2           1.100e-10   9.553e-11    -9.959   -10.020    -0.061    -10.40
-H(0)          1.114e-29
-   H2              5.571e-30   5.572e-30   -29.254   -29.254     0.000     28.45
-O(0)          3.550e-15
-   O2              1.775e-15   1.775e-15   -14.751   -14.751     0.000     33.08
+   HCO3-           7.466e-04   7.207e-04    -3.127    -3.142    -0.015     24.95
+   CO3-2           1.041e-10   9.041e-11    -9.983   -10.044    -0.061     -4.53
+H(0)          1.819e-30
+   H2              9.095e-31   9.097e-31   -30.041   -30.041     0.000     28.45
+O(0)          1.332e-13
+   O2              6.659e-14   6.660e-14   -13.177   -13.177     0.000     33.08
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(373 K, 269 atm)
 
-  CH4(g)          -84.39    -87.55   -3.16  CH4
+  CH4(g)          -87.54    -90.70   -3.16  CH4
   CO2(g)            2.15      0.03   -2.12  CO2	 Pressure 262.8 atm, phi 0.544
-  H2(g)           -26.05    -29.25   -3.21  H2
+  H2(g)           -26.83    -30.04   -3.21  H2
   H2O(g)            0.06     -0.01   -0.07  H2O	 Pressure   5.7 atm, phi 0.199
-  O2(g)           -11.51    -14.75   -3.24  O2
+  O2(g)            -9.94    -13.18   -3.24  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -9688,57 +9791,58 @@ H2O(g)             0.81   6.466e+00  0.179   2.989e-01   3.266e-01   2.770e-02
 
 	Elements           Molality       Moles
 
-	C                 1.334e+00   1.326e+00
+	C                 1.334e+00   1.327e+00
 
 ----------------------------Description of solution----------------------------
 
-                                       pH  =   3.130      Charge balance
-                                       pe  =   9.731      Adjusted to redox equilibrium
-      Specific Conductance (�S/cm, 100�C)  = 591
-                          Density (g/cm�)  =   0.98059
-                               Volume (L)  =   1.07332
+                                       pH  =   3.129      Charge balance
+                                       pe  =  10.141      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm, 100°C)  = 535
+                          Density (g/cm³)  =   0.98059
+                               Volume (L)  =   1.07333
+                        Viscosity (mPa s)  =   0.28999
                         Activity of water  =   0.979
-                 Ionic strength (mol/kgw)  =   7.670e-04
+                 Ionic strength (mol/kgw)  =   7.685e-04
                        Mass of water (kg)  =   9.941e-01
-                 Total alkalinity (eq/kg)  =   1.216e-09
+                 Total alkalinity (eq/kg)  =   1.215e-09
                        Total CO2 (mol/kg)  =   1.334e+00
-                         Temperature (�C)  = 100.00
+                         Temperature (°C)  = 100.00
                            Pressure (atm)  = 296.94
-                  Electrical balance (eq)  =  -1.209e-09
+                  Electrical balance (eq)  =  -1.208e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  67
+                               Iterations  =  63
                                   Total H  = 1.103592e+02
-                                  Total O  = 5.783251e+01
+                                  Total O  = 5.783264e+01
 
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm�/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
-   H+              7.670e-04   7.409e-04    -3.115    -3.130    -0.015      0.00
-   OH-             1.014e-09   9.781e-10    -8.994    -9.010    -0.016     -7.10
+   H+              7.685e-04   7.424e-04    -3.114    -3.129    -0.015      0.00
+   OH-             1.012e-09   9.761e-10    -8.995    -9.010    -0.016     -7.10
    H2O             5.551e+01   9.792e-01     1.744    -0.009     0.000     18.54
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00   -87.497   -87.497     0.000     40.72
+   CH4             0.000e+00   0.000e+00   -90.769   -90.769     0.000     40.72
 C(4)          1.334e+00
    CO2             1.106e+00   1.107e+00     0.044     0.044     0.000     38.10
    (CO2)2          1.136e-01   1.136e-01    -0.945    -0.944     0.000     76.19
-   HCO3-           7.670e-04   7.401e-04    -3.115    -3.131    -0.015     25.46
-   CO3-2           1.136e-10   9.848e-11    -9.945   -10.007    -0.062    -10.05
-H(0)          1.123e-29
-   H2              5.613e-30   5.614e-30   -29.251   -29.251     0.000     28.44
-O(0)          3.327e-15
-   O2              1.663e-15   1.664e-15   -14.779   -14.779     0.000     33.00
+   HCO3-           7.685e-04   7.416e-04    -3.114    -3.130    -0.016     25.04
+   CO3-2           1.069e-10   9.267e-11    -9.971   -10.033    -0.062     -4.18
+H(0)          1.707e-30
+   H2              8.536e-31   8.537e-31   -30.069   -30.069     0.000     28.44
+O(0)          1.439e-13
+   O2              7.193e-14   7.194e-14   -13.143   -13.143     0.000     33.00
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(373 K, 297 atm)
 
-  CH4(g)          -84.32    -87.50   -3.18  CH4
+  CH4(g)          -87.59    -90.77   -3.18  CH4
   CO2(g)            2.18      0.04   -2.14  CO2	 Pressure 290.5 atm, phi 0.525
-  H2(g)           -26.03    -29.25   -3.22  H2
+  H2(g)           -26.85    -30.07   -3.22  H2
   H2O(g)            0.06     -0.01   -0.07  H2O	 Pressure   6.5 atm, phi 0.179
-  O2(g)           -11.53    -14.78   -3.25  O2
+  O2(g)            -9.89    -13.14   -3.25  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -9766,17 +9870,17 @@ Reaction 1.
 
 -----------------------------------Gas phase-----------------------------------
 
-Total pressure: 329.98      atmospheres          (Peng-Robinson calculation)
+Total pressure: 329.97      atmospheres          (Peng-Robinson calculation)
     Gas volume:   1.00e+00 liters
   Molar volume:   6.26e-02 liters/mole
-   P * Vm / RT:  0.67435  (Compressibility Factor Z) 
+   P * Vm / RT:  0.67434  (Compressibility Factor Z) 
 
                                                         Moles in gas
                                             ----------------------------------
 Component         log P           P    phi     Initial       Final       Delta
 
 CO2(g)             2.51   3.227e+02  0.507   1.467e+01   1.563e+01   9.524e-01
-H2O(g)             0.86   7.319e+00  0.161   3.266e-01   3.545e-01   2.783e-02
+H2O(g)             0.86   7.319e+00  0.161   3.266e-01   3.544e-01   2.783e-02
 
 -----------------------------Solution composition------------------------------
 
@@ -9786,53 +9890,54 @@ H2O(g)             0.86   7.319e+00  0.161   3.266e-01   3.545e-01   2.783e-02
 
 ----------------------------Description of solution----------------------------
 
-                                       pH  =   3.117      Charge balance
-                                       pe  =   1.957      Adjusted to redox equilibrium
-      Specific Conductance (�S/cm, 100�C)  = 607
-                          Density (g/cm�)  =   0.98238
+                                       pH  =   3.116      Charge balance
+                                       pe  =  10.147      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm, 100°C)  = 550
+                          Density (g/cm³)  =   0.98238
                                Volume (L)  =   1.07300
+                        Viscosity (mPa s)  =   0.29088
                         Activity of water  =   0.979
-                 Ionic strength (mol/kgw)  =   7.912e-04
+                 Ionic strength (mol/kgw)  =   7.929e-04
                        Mass of water (kg)  =   9.936e-01
-                 Total alkalinity (eq/kg)  =   1.216e-09
+                 Total alkalinity (eq/kg)  =   1.215e-09
                        Total CO2 (mol/kg)  =   1.383e+00
-                         Temperature (�C)  = 100.00
-                           Pressure (atm)  = 329.98
-                  Electrical balance (eq)  =  -1.209e-09
+                         Temperature (°C)  = 100.00
+                           Pressure (atm)  = 329.97
+                  Electrical balance (eq)  =  -1.207e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  80
+                               Iterations  =  69
                                   Total H  = 1.103035e+02
-                                  Total O  = 5.789991e+01
+                                  Total O  = 5.790005e+01
 
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm�/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
-   H+              7.912e-04   7.640e-04    -3.102    -3.117    -0.015      0.00
-   OH-             1.012e-09   9.753e-10    -8.995    -9.011    -0.016     -7.21
+   H+              7.929e-04   7.657e-04    -3.101    -3.116    -0.015      0.00
+   OH-             1.010e-09   9.733e-10    -8.996    -9.012    -0.016     -7.21
    H2O             5.551e+01   9.785e-01     1.744    -0.009     0.000     18.51
-C(-4)         6.267e-26
-   CH4             6.267e-26   6.268e-26   -25.203   -25.203     0.000     40.69
+C(-4)         0.000e+00
+   CH4             0.000e+00   0.000e+00   -90.720   -90.720     0.000     40.69
 C(4)          1.383e+00
    CO2             1.141e+00   1.141e+00     0.057     0.057     0.000     38.02
    (CO2)2          1.208e-01   1.208e-01    -0.918    -0.918     0.000     76.03
-   HCO3-           7.912e-04   7.632e-04    -3.102    -3.117    -0.016     25.54
-   CO3-2           1.178e-10   1.020e-10    -9.929    -9.992    -0.063     -9.65
-H(0)          4.089e-14
-   H2              2.044e-14   2.045e-14   -13.689   -13.689     0.000     28.43
-O(0)          0.000e+00
-   O2              0.000e+00   0.000e+00   -45.927   -45.927     0.000     32.91
+   HCO3-           7.929e-04   7.648e-04    -3.101    -3.116    -0.016     25.15
+   CO3-2           1.102e-10   9.534e-11    -9.958   -10.021    -0.063     -3.79
+H(0)          1.708e-30
+   H2              8.538e-31   8.540e-31   -30.069   -30.069     0.000     28.43
+O(0)          1.357e-13
+   O2              6.785e-14   6.786e-14   -13.168   -13.168     0.000     32.91
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(373 K, 330 atm)
 
-  CH4(g)          -22.01    -25.20   -3.19  CH4
+  CH4(g)          -87.53    -90.72   -3.19  CH4
   CO2(g)            2.21      0.06   -2.16  CO2	 Pressure 322.7 atm, phi 0.507
-  H2(g)           -10.46    -13.69   -3.23  H2
+  H2(g)           -26.84    -30.07   -3.23  H2
   H2O(g)            0.07     -0.01   -0.08  H2O	 Pressure   7.3 atm, phi 0.161
-  O2(g)           -42.66    -45.93   -3.27  O2
+  O2(g)            -9.90    -13.17   -3.27  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -9870,7 +9975,7 @@ Total pressure: 368.63      atmospheres          (Peng-Robinson calculation)
 Component         log P           P    phi     Initial       Final       Delta
 
 CO2(g)             2.56   3.603e+02  0.491   1.563e+01   1.658e+01   9.497e-01
-H2O(g)             0.92   8.305e+00  0.145   3.545e-01   3.820e-01   2.758e-02
+H2O(g)             0.92   8.305e+00  0.145   3.544e-01   3.820e-01   2.758e-02
 
 -----------------------------Solution composition------------------------------
 
@@ -9880,53 +9985,54 @@ H2O(g)             0.92   8.305e+00  0.145   3.545e-01   3.820e-01   2.758e-02
 
 ----------------------------Description of solution----------------------------
 
-                                       pH  =   3.102      Charge balance
-                                       pe  =   2.686      Adjusted to redox equilibrium
-      Specific Conductance (�S/cm, 100�C)  = 626
-                          Density (g/cm�)  =   0.98441
-                               Volume (L)  =   1.07252
+                                       pH  =   3.101      Charge balance
+                                       pe  =  10.166      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm, 100°C)  = 567
+                          Density (g/cm³)  =   0.98441
+                               Volume (L)  =   1.07253
+                        Viscosity (mPa s)  =   0.29192
                         Activity of water  =   0.978
-                 Ionic strength (mol/kgw)  =   8.185e-04
+                 Ionic strength (mol/kgw)  =   8.203e-04
                        Mass of water (kg)  =   9.931e-01
-                 Total alkalinity (eq/kg)  =   1.217e-09
+                 Total alkalinity (eq/kg)  =   1.216e-09
                        Total CO2 (mol/kg)  =   1.434e+00
-                         Temperature (�C)  = 100.00
+                         Temperature (°C)  = 100.00
                            Pressure (atm)  = 368.63
-                  Electrical balance (eq)  =  -1.208e-09
+                  Electrical balance (eq)  =  -1.207e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  80
+                               Iterations  =  76
                                   Total H  = 1.102484e+02
-                                  Total O  = 5.797289e+01
+                                  Total O  = 5.797304e+01
 
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm�/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
-   H+              8.185e-04   7.900e-04    -3.087    -3.102    -0.015      0.00
-   OH-             1.012e-09   9.749e-10    -8.995    -9.011    -0.016     -7.35
+   H+              8.203e-04   7.917e-04    -3.086    -3.101    -0.015      0.00
+   OH-             1.010e-09   9.727e-10    -8.996    -9.012    -0.016     -7.34
    H2O             5.551e+01   9.778e-01     1.744    -0.010     0.000     18.48
-C(-4)         1.180e-31
-   CH4             1.180e-31   1.180e-31   -30.928   -30.928     0.000     40.65
+C(-4)         0.000e+00
+   CH4             0.000e+00   0.000e+00   -90.756   -90.756     0.000     40.65
 C(4)          1.434e+00
-   CO2             1.176e+00   1.177e+00     0.071     0.071     0.000     37.92
+   CO2             1.177e+00   1.177e+00     0.071     0.071     0.000     37.92
    (CO2)2          1.285e-01   1.285e-01    -0.891    -0.891     0.000     75.85
-   HCO3-           8.185e-04   7.891e-04    -3.087    -3.103    -0.016     25.63
-   CO3-2           1.229e-10   1.061e-10    -9.911    -9.974    -0.064     -9.19
-H(0)          1.468e-15
-   H2              7.339e-16   7.340e-16   -15.134   -15.134     0.000     28.41
-O(0)          0.000e+00
-   O2              0.000e+00   0.000e+00   -43.066   -43.066     0.000     32.81
+   HCO3-           8.203e-04   7.908e-04    -3.086    -3.102    -0.016     25.26
+   CO3-2           1.140e-10   9.848e-11    -9.943   -10.007    -0.064     -3.33
+H(0)          1.620e-30
+   H2              8.102e-31   8.104e-31   -30.091   -30.091     0.000     28.41
+O(0)          1.409e-13
+   O2              7.044e-14   7.045e-14   -13.152   -13.152     0.000     32.81
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(373 K, 369 atm)
 
-  CH4(g)          -27.71    -30.93   -3.22  CH4
+  CH4(g)          -87.54    -90.76   -3.22  CH4
   CO2(g)            2.25      0.07   -2.18  CO2	 Pressure 360.3 atm, phi 0.491
-  H2(g)           -11.89    -15.13   -3.25  H2
+  H2(g)           -26.84    -30.09   -3.25  H2
   H2O(g)            0.08     -0.01   -0.09  H2O	 Pressure   8.3 atm, phi 0.145
-  O2(g)           -39.78    -43.07   -3.29  O2
+  O2(g)            -9.87    -13.15   -3.29  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -9954,10 +10060,10 @@ Reaction 1.
 
 -----------------------------------Gas phase-----------------------------------
 
-Total pressure: 414.01      atmospheres          (Peng-Robinson calculation)
+Total pressure: 414.00      atmospheres          (Peng-Robinson calculation)
     Gas volume:   1.00e+00 liters
   Molar volume:   5.58e-02 liters/mole
-   P * Vm / RT:  0.75402  (Compressibility Factor Z) 
+   P * Vm / RT:  0.75401  (Compressibility Factor Z) 
 
                                                         Moles in gas
                                             ----------------------------------
@@ -9974,53 +10080,54 @@ H2O(g)             0.98   9.442e+00  0.131   3.820e-01   4.089e-01   2.690e-02
 
 ----------------------------Description of solution----------------------------
 
-                                       pH  =   3.087      Charge balance
-                                       pe  =   2.182      Adjusted to redox equilibrium
-      Specific Conductance (�S/cm, 100�C)  = 647
-                          Density (g/cm�)  =   0.98675
+                                       pH  =   3.086      Charge balance
+                                       pe  =  10.175      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm, 100°C)  = 586
+                          Density (g/cm³)  =   0.98675
                                Volume (L)  =   1.07187
+                        Viscosity (mPa s)  =   0.29313
                         Activity of water  =   0.977
-                 Ionic strength (mol/kgw)  =   8.494e-04
+                 Ionic strength (mol/kgw)  =   8.513e-04
                        Mass of water (kg)  =   9.926e-01
-                 Total alkalinity (eq/kg)  =   1.217e-09
+                 Total alkalinity (eq/kg)  =   1.216e-09
                        Total CO2 (mol/kg)  =   1.489e+00
-                         Temperature (�C)  = 100.00
-                           Pressure (atm)  = 414.01
-                  Electrical balance (eq)  =  -1.208e-09
+                         Temperature (°C)  = 100.00
+                           Pressure (atm)  = 414.00
+                  Electrical balance (eq)  =  -1.207e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  89
+                               Iterations  =  84
                                   Total H  = 1.101946e+02
-                                  Total O  = 5.805251e+01
+                                  Total O  = 5.805267e+01
 
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm�/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
-   H+              8.494e-04   8.194e-04    -3.071    -3.087    -0.016      0.00
-   OH-             1.015e-09   9.773e-10    -8.994    -9.010    -0.016     -7.50
+   H+              8.513e-04   8.212e-04    -3.070    -3.086    -0.016      0.00
+   OH-             1.013e-09   9.751e-10    -8.994    -9.011    -0.016     -7.50
    H2O             5.551e+01   9.770e-01     1.744    -0.010     0.000     18.44
-C(-4)         1.663e-27
-   CH4             1.663e-27   1.663e-27   -26.779   -26.779     0.000     40.60
+C(-4)         0.000e+00
+   CH4             0.000e+00   0.000e+00   -90.714   -90.714     0.000     40.60
 C(4)          1.489e+00
    CO2             1.214e+00   1.214e+00     0.084     0.084     0.000     37.82
    (CO2)2          1.368e-01   1.369e-01    -0.864    -0.864     0.000     75.64
-   HCO3-           8.494e-04   8.184e-04    -3.071    -3.087    -0.016     25.73
-   CO3-2           1.289e-10   1.111e-10    -9.890    -9.954    -0.065     -8.66
-H(0)          1.544e-14
-   H2              7.718e-15   7.719e-15   -14.113   -14.112     0.000     28.40
-O(0)          0.000e+00
-   O2              0.000e+00   0.000e+00   -45.144   -45.144     0.000     32.69
+   HCO3-           8.513e-04   8.202e-04    -3.070    -3.086    -0.016     25.40
+   CO3-2           1.186e-10   1.022e-10    -9.926    -9.991    -0.065     -2.81
+H(0)          1.603e-30
+   H2              8.014e-31   8.015e-31   -30.096   -30.096     0.000     28.40
+O(0)          1.331e-13
+   O2              6.656e-14   6.658e-14   -13.177   -13.177     0.000     32.69
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(373 K, 414 atm)
 
-  CH4(g)          -23.54    -26.78   -3.24  CH4
+  CH4(g)          -87.47    -90.71   -3.24  CH4
   CO2(g)            2.29      0.08   -2.20  CO2	 Pressure 404.6 atm, phi 0.477
-  H2(g)           -10.85    -14.11   -3.27  H2
+  H2(g)           -26.83    -30.10   -3.27  H2
   H2O(g)            0.09     -0.01   -0.10  H2O	 Pressure   9.4 atm, phi 0.131
-  O2(g)           -41.84    -45.14   -3.31  O2
+  O2(g)            -9.87    -13.18   -3.31  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -10051,13 +10158,13 @@ Reaction 1.
 Total pressure: 467.40      atmospheres          (Peng-Robinson calculation)
     Gas volume:   1.00e+00 liters
   Molar volume:   5.29e-02 liters/mole
-   P * Vm / RT:  0.80761  (Compressibility Factor Z) 
+   P * Vm / RT:  0.80760  (Compressibility Factor Z) 
 
                                                         Moles in gas
                                             ----------------------------------
 Component         log P           P    phi     Initial       Final       Delta
 
-CO2(g)             2.66   4.567e+02  0.465   1.752e+01   1.847e+01   9.435e-01
+CO2(g)             2.66   4.566e+02  0.465   1.752e+01   1.847e+01   9.435e-01
 H2O(g)             1.03   1.075e+01  0.119   4.089e-01   4.347e-01   2.572e-02
 
 -----------------------------Solution composition------------------------------
@@ -10068,53 +10175,54 @@ H2O(g)             1.03   1.075e+01  0.119   4.089e-01   4.347e-01   2.572e-02
 
 ----------------------------Description of solution----------------------------
 
-                                       pH  =   3.069      Charge balance
-                                       pe  =   1.967      Adjusted to redox equilibrium
-      Specific Conductance (�S/cm, 100�C)  = 670
-                          Density (g/cm�)  =   0.98942
-                               Volume (L)  =   1.07101
+                                       pH  =   3.068      Charge balance
+                                       pe  =  10.188      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm, 100°C)  = 607
+                          Density (g/cm³)  =   0.98943
+                               Volume (L)  =   1.07102
+                        Viscosity (mPa s)  =   0.29456
                         Activity of water  =   0.976
-                 Ionic strength (mol/kgw)  =   8.846e-04
+                 Ionic strength (mol/kgw)  =   8.866e-04
                        Mass of water (kg)  =   9.922e-01
-                 Total alkalinity (eq/kg)  =   1.218e-09
+                 Total alkalinity (eq/kg)  =   1.217e-09
                        Total CO2 (mol/kg)  =   1.546e+00
-                         Temperature (�C)  = 100.00
+                         Temperature (°C)  = 100.00
                            Pressure (atm)  = 467.40
-                  Electrical balance (eq)  =  -1.208e-09
+                  Electrical balance (eq)  =  -1.207e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  98
+                               Iterations  =  93
                                   Total H  = 1.101431e+02
-                                  Total O  = 5.813977e+01
+                                  Total O  = 5.813993e+01
 
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm�/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
-   H+              8.846e-04   8.529e-04    -3.053    -3.069    -0.016      0.00
-   OH-             1.022e-09   9.834e-10    -8.991    -9.007    -0.017     -7.67
+   H+              8.866e-04   8.548e-04    -3.052    -3.068    -0.016      0.00
+   OH-             1.020e-09   9.812e-10    -8.992    -9.008    -0.017     -7.67
    H2O             5.551e+01   9.762e-01     1.744    -0.010     0.000     18.40
-C(-4)         1.161e-25
-   CH4             1.161e-25   1.162e-25   -24.935   -24.935     0.000     40.55
+C(-4)         0.000e+00
+   CH4             0.000e+00   0.000e+00   -90.699   -90.699     0.000     40.55
 C(4)          1.546e+00
    CO2             1.254e+00   1.254e+00     0.098     0.098     0.000     37.70
    (CO2)2          1.459e-01   1.459e-01    -0.836    -0.836     0.000     75.40
-   HCO3-           8.846e-04   8.518e-04    -3.053    -3.070    -0.016     25.85
-   CO3-2           1.362e-10   1.171e-10    -9.866    -9.932    -0.066     -8.06
-H(0)          4.285e-14
-   H2              2.143e-14   2.143e-14   -13.669   -13.669     0.000     28.38
-O(0)          0.000e+00
-   O2              0.000e+00   0.000e+00   -46.071   -46.071     0.000     32.56
+   HCO3-           8.866e-04   8.537e-04    -3.052    -3.069    -0.016     25.55
+   CO3-2           1.240e-10   1.066e-10    -9.906    -9.972    -0.066     -2.21
+H(0)          1.552e-30
+   H2              7.762e-31   7.763e-31   -30.110   -30.110     0.000     28.38
+O(0)          1.294e-13
+   O2              6.471e-14   6.472e-14   -13.189   -13.189     0.000     32.56
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(373 K, 467 atm)
 
-  CH4(g)          -21.66    -24.93   -3.27  CH4
-  CO2(g)            2.33      0.10   -2.23  CO2	 Pressure 456.7 atm, phi 0.465
-  H2(g)           -10.38    -13.67   -3.29  H2
+  CH4(g)          -87.43    -90.70   -3.27  CH4
+  CO2(g)            2.33      0.10   -2.23  CO2	 Pressure 456.6 atm, phi 0.465
+  H2(g)           -26.82    -30.11   -3.29  H2
   H2O(g)            0.11     -0.01   -0.12  H2O	 Pressure  10.7 atm, phi 0.119
-  O2(g)           -42.74    -46.07   -3.33  O2
+  O2(g)            -9.86    -13.19   -3.33  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -10149,10 +10257,10 @@ Reaction 1.
 
 -----------------------------------Gas phase-----------------------------------
 
-Total pressure: 530.36      atmospheres          (Peng-Robinson calculation)
+Total pressure: 530.35      atmospheres          (Peng-Robinson calculation)
     Gas volume:   1.00e+00 liters
   Molar volume:   5.03e-02 liters/mole
-   P * Vm / RT:  0.87192  (Compressibility Factor Z) 
+   P * Vm / RT:  0.87191  (Compressibility Factor Z) 
 
                                                         Moles in gas
                                             ----------------------------------
@@ -10169,53 +10277,54 @@ H2O(g)             1.09   1.225e+01  0.108   4.347e-01   4.587e-01   2.401e-02
 
 ----------------------------Description of solution----------------------------
 
-                                       pH  =   3.050      Charge balance
-                                       pe  =   2.038      Adjusted to redox equilibrium
-      Specific Conductance (�S/cm, 100�C)  = 697
-                          Density (g/cm�)  =   0.99250
+                                       pH  =   3.049      Charge balance
+                                       pe  =  11.402      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm, 100°C)  = 631
+                          Density (g/cm³)  =   0.99251
                                Volume (L)  =   1.06991
+                        Viscosity (mPa s)  =   0.29623
                         Activity of water  =   0.975
-                 Ionic strength (mol/kgw)  =   9.252e-04
+                 Ionic strength (mol/kgw)  =   9.272e-04
                        Mass of water (kg)  =   9.917e-01
-                 Total alkalinity (eq/kg)  =   1.218e-09
+                 Total alkalinity (eq/kg)  =   1.217e-09
                        Total CO2 (mol/kg)  =   1.607e+00
-                         Temperature (�C)  = 100.00
-                           Pressure (atm)  = 530.36
-                  Electrical balance (eq)  =  -1.208e-09
+                         Temperature (°C)  = 100.00
+                           Pressure (atm)  = 530.35
+                  Electrical balance (eq)  =  -1.207e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  49
+                               Iterations  =  41 (142 overall)
                                   Total H  = 1.100951e+02
-                                  Total O  = 5.823559e+01
+                                  Total O  = 5.823577e+01
 
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm�/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
-   H+              9.252e-04   8.915e-04    -3.034    -3.050    -0.016      0.00
-   OH-             1.034e-09   9.942e-10    -8.986    -9.003    -0.017     -7.86
+   H+              9.272e-04   8.934e-04    -3.033    -3.049    -0.016      0.00
+   OH-             1.032e-09   9.921e-10    -8.986    -9.003    -0.017     -7.86
    H2O             5.551e+01   9.753e-01     1.744    -0.011     0.000     18.35
-C(-4)         4.237e-26
-   CH4             4.237e-26   4.238e-26   -25.373   -25.373     0.000     40.49
+C(-4)         0.000e+00
+   CH4             0.000e+00   0.000e+00  -100.276  -100.276     0.000     40.49
 C(4)          1.607e+00
    CO2             1.295e+00   1.295e+00     0.112     0.112     0.000     37.56
    (CO2)2          1.557e-01   1.557e-01    -0.808    -0.808     0.000     75.12
-   HCO3-           9.252e-04   8.903e-04    -3.034    -3.050    -0.017     25.98
-   CO3-2           1.450e-10   1.243e-10    -9.839    -9.905    -0.067     -7.37
-H(0)          3.180e-14
-   H2              1.590e-14   1.590e-14   -13.799   -13.799     0.000     28.35
-O(0)          0.000e+00
-   O2              0.000e+00   0.000e+00   -45.859   -45.859     0.000     32.41
+   HCO3-           9.272e-04   8.922e-04    -3.033    -3.050    -0.017     25.73
+   CO3-2           1.305e-10   1.119e-10    -9.884    -9.951    -0.067     -1.54
+H(0)          5.978e-33
+   H2              2.989e-33   2.990e-33   -32.524   -32.524     0.000     28.35
+O(0)          7.833e-09
+   O2              3.916e-09   3.917e-09    -8.407    -8.407     0.000     32.41
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(373 K, 530 atm)
 
-  CH4(g)          -22.06    -25.37   -3.31  CH4
+  CH4(g)          -96.97   -100.28   -3.31  CH4
   CO2(g)            2.37      0.11   -2.26  CO2	 Pressure 518.1 atm, phi 0.456
-  H2(g)           -10.48    -13.80   -3.31  H2
+  H2(g)           -29.21    -32.52   -3.31  H2
   H2O(g)            0.12     -0.01   -0.13  H2O	 Pressure  12.2 atm, phi 0.108
-  O2(g)           -42.50    -45.86   -3.36  O2
+  O2(g)            -5.05     -8.41   -3.36  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -10250,10 +10359,10 @@ Reaction 1.
 
 -----------------------------------Gas phase-----------------------------------
 
-Total pressure: 604.72      atmospheres          (Peng-Robinson calculation)
+Total pressure: 604.71      atmospheres          (Peng-Robinson calculation)
     Gas volume:   1.00e+00 liters
   Molar volume:   4.80e-02 liters/mole
-   P * Vm / RT:  0.94842  (Compressibility Factor Z) 
+   P * Vm / RT:  0.94841  (Compressibility Factor Z) 
 
                                                         Moles in gas
                                             ----------------------------------
@@ -10270,53 +10379,54 @@ H2O(g)             1.14   1.395e+01  0.099   4.587e-01   4.804e-01   2.170e-02
 
 ----------------------------Description of solution----------------------------
 
-                                       pH  =   3.029      Charge balance
-                                       pe  =   1.947      Adjusted to redox equilibrium
-      Specific Conductance (�S/cm, 100�C)  = 728
-                          Density (g/cm�)  =   0.99605
+                                       pH  =   3.028      Charge balance
+                                       pe  =  11.422      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm, 100°C)  = 659
+                          Density (g/cm³)  =   0.99605
                                Volume (L)  =   1.06852
+                        Viscosity (mPa s)  =   0.29820
                         Activity of water  =   0.974
-                 Ionic strength (mol/kgw)  =   9.721e-04
+                 Ionic strength (mol/kgw)  =   9.741e-04
                        Mass of water (kg)  =   9.913e-01
-                 Total alkalinity (eq/kg)  =   1.218e-09
+                 Total alkalinity (eq/kg)  =   1.217e-09
                        Total CO2 (mol/kg)  =   1.672e+00
-                         Temperature (�C)  = 100.00
-                           Pressure (atm)  = 604.72
+                         Temperature (°C)  = 100.00
+                           Pressure (atm)  = 604.71
                   Electrical balance (eq)  =  -1.207e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  30
+                               Iterations  =  35 (136 overall)
                                   Total H  = 1.100517e+02
-                                  Total O  = 5.834087e+01
+                                  Total O  = 5.834106e+01
 
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm�/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
-   H+              9.721e-04   9.361e-04    -3.012    -3.029    -0.016      0.00
-   OH-             1.052e-09   1.011e-09    -8.978    -8.995    -0.017     -8.07
+   H+              9.741e-04   9.379e-04    -3.011    -3.028    -0.016      0.00
+   OH-             1.050e-09   1.009e-09    -8.979    -8.996    -0.017     -8.07
    H2O             5.551e+01   9.744e-01     1.744    -0.011     0.000     18.29
-C(-4)         3.145e-25
-   CH4             3.145e-25   3.146e-25   -24.502   -24.502     0.000     40.42
+C(-4)         0.000e+00
+   CH4             0.000e+00   0.000e+00  -100.295  -100.295     0.000     40.42
 C(4)          1.672e+00
-   CO2             1.338e+00   1.339e+00     0.127     0.127     0.000     37.41
+   CO2             1.339e+00   1.339e+00     0.127     0.127     0.000     37.41
    (CO2)2          1.663e-01   1.663e-01    -0.779    -0.779     0.000     74.81
-   HCO3-           9.721e-04   9.348e-04    -3.012    -3.029    -0.017     26.13
-   CO3-2           1.557e-10   1.331e-10    -9.808    -9.876    -0.068     -6.59
-H(0)          4.977e-14
-   H2              2.488e-14   2.489e-14   -13.604   -13.604     0.000     28.33
-O(0)          0.000e+00
-   O2              0.000e+00   0.000e+00   -46.303   -46.303     0.000     32.23
+   HCO3-           9.741e-04   9.366e-04    -3.011    -3.028    -0.017     25.93
+   CO3-2           1.383e-10   1.182e-10    -9.859    -9.927    -0.068     -0.77
+H(0)          5.609e-33
+   H2              2.804e-33   2.805e-33   -32.552   -32.552     0.000     28.33
+O(0)          7.836e-09
+   O2              3.918e-09   3.919e-09    -8.407    -8.407     0.000     32.23
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(373 K, 605 atm)
 
-  CH4(g)          -21.15    -24.50   -3.35  CH4
+  CH4(g)          -96.94   -100.29   -3.35  CH4
   CO2(g)            2.43      0.13   -2.30  CO2	 Pressure 590.8 atm, phi 0.452
-  H2(g)           -10.26    -13.60   -3.34  H2
+  H2(g)           -29.21    -32.55   -3.34  H2
   H2O(g)            0.14     -0.01   -0.15  H2O	 Pressure  14.0 atm, phi 0.099
-  O2(g)           -42.91    -46.30   -3.39  O2
+  O2(g)            -5.02     -8.41   -3.39  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -10351,16 +10461,16 @@ Reaction 1.
 
 -----------------------------------Gas phase-----------------------------------
 
-Total pressure: 692.71      atmospheres          (Peng-Robinson calculation)
+Total pressure: 692.70      atmospheres          (Peng-Robinson calculation)
     Gas volume:   1.00e+00 liters
   Molar volume:   4.59e-02 liters/mole
-   P * Vm / RT:  1.03895  (Compressibility Factor Z) 
+   P * Vm / RT:  1.03894  (Compressibility Factor Z) 
 
                                                         Moles in gas
                                             ----------------------------------
 Component         log P           P    phi     Initial       Final       Delta
 
-CO2(g)             2.83   6.768e+02  0.452   2.034e+01   2.128e+01   9.329e-01
+CO2(g)             2.83   6.768e+02  0.452   2.034e+01   2.128e+01   9.328e-01
 H2O(g)             1.20   1.588e+01  0.091   4.804e-01   4.991e-01   1.875e-02
 
 -----------------------------Solution composition------------------------------
@@ -10372,52 +10482,53 @@ H2O(g)             1.20   1.588e+01  0.091   4.804e-01   4.991e-01   1.875e-02
 ----------------------------Description of solution----------------------------
 
                                        pH  =   3.005      Charge balance
-                                       pe  =   1.883      Adjusted to redox equilibrium
-      Specific Conductance (�S/cm, 100�C)  = 762
-                          Density (g/cm�)  =   1.00012
-                               Volume (L)  =   1.06678
+                                       pe  =  11.444      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm, 100°C)  = 690
+                          Density (g/cm³)  =   1.00012
+                               Volume (L)  =   1.06679
+                        Viscosity (mPa s)  =   0.30053
                         Activity of water  =   0.973
-                 Ionic strength (mol/kgw)  =   1.027e-03
+                 Ionic strength (mol/kgw)  =   1.029e-03
                        Mass of water (kg)  =   9.910e-01
-                 Total alkalinity (eq/kg)  =   1.218e-09
+                 Total alkalinity (eq/kg)  =   1.217e-09
                        Total CO2 (mol/kg)  =   1.740e+00
-                         Temperature (�C)  = 100.00
-                           Pressure (atm)  = 692.71
-                  Electrical balance (eq)  =  -1.207e-09
+                         Temperature (°C)  = 100.00
+                           Pressure (atm)  = 692.70
+                  Electrical balance (eq)  =  -1.206e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  34
+                               Iterations  =  36 (137 overall)
                                   Total H  = 1.100142e+02
-                                  Total O  = 5.845641e+01
+                                  Total O  = 5.845662e+01
 
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm�/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
-   H+              1.027e-03   9.881e-04    -2.988    -3.005    -0.017      0.00
-   OH-             1.080e-09   1.037e-09    -8.967    -8.984    -0.018     -8.32
+   H+              1.029e-03   9.897e-04    -2.988    -3.005    -0.017      0.00
+   OH-             1.078e-09   1.035e-09    -8.967    -8.985    -0.018     -8.32
    H2O             5.551e+01   9.734e-01     1.744    -0.012     0.000     18.23
-C(-4)         1.478e-24
-   CH4             1.478e-24   1.478e-24   -23.830   -23.830     0.000     40.34
+C(-4)         0.000e+00
+   CH4             0.000e+00   0.000e+00  -100.318  -100.318     0.000     40.34
 C(4)          1.740e+00
    CO2             1.384e+00   1.384e+00     0.141     0.141     0.000     37.23
    (CO2)2          1.778e-01   1.778e-01    -0.750    -0.750     0.000     74.46
-   HCO3-           1.027e-03   9.866e-04    -2.988    -3.006    -0.017     26.30
-   CO3-2           1.689e-10   1.439e-10    -9.772    -9.842    -0.069     -5.71
-H(0)          6.891e-14
-   H2              3.445e-14   3.446e-14   -13.463   -13.463     0.000     28.30
-O(0)          0.000e+00
-   O2              0.000e+00   0.000e+00   -46.651   -46.651     0.000     32.04
+   HCO3-           1.029e-03   9.883e-04    -2.988    -3.005    -0.017     26.15
+   CO3-2           1.477e-10   1.258e-10    -9.831    -9.900    -0.069      0.10
+H(0)          5.203e-33
+   H2              2.602e-33   2.602e-33   -32.585   -32.585     0.000     28.30
+O(0)          7.839e-09
+   O2              3.919e-09   3.920e-09    -8.407    -8.407     0.000     32.04
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(373 K, 693 atm)
 
-  CH4(g)          -20.43    -23.83   -3.40  CH4
+  CH4(g)          -96.92   -100.32   -3.40  CH4
   CO2(g)            2.49      0.14   -2.34  CO2	 Pressure 676.8 atm, phi 0.452
-  H2(g)           -10.08    -13.46   -3.38  H2
+  H2(g)           -29.21    -32.58   -3.38  H2
   H2O(g)            0.16     -0.01   -0.17  H2O	 Pressure  15.9 atm, phi 0.091
-  O2(g)           -43.22    -46.65   -3.43  O2
+  O2(g)            -4.98     -8.41   -3.43  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -10452,10 +10563,10 @@ Reaction 1.
 
 -----------------------------------Gas phase-----------------------------------
 
-Total pressure: 797.07      atmospheres          (Peng-Robinson calculation)
+Total pressure: 797.06      atmospheres          (Peng-Robinson calculation)
     Gas volume:   1.00e+00 liters
   Molar volume:   4.40e-02 liters/mole
-   P * Vm / RT:  1.14578  (Compressibility Factor Z) 
+   P * Vm / RT:  1.14576  (Compressibility Factor Z) 
 
                                                         Moles in gas
                                             ----------------------------------
@@ -10468,57 +10579,58 @@ H2O(g)             1.26   1.804e+01  0.085   4.991e-01   5.142e-01   1.511e-02
 
 	Elements           Molality       Moles
 
-	C                 1.812e+00   1.795e+00
+	C                 1.812e+00   1.796e+00
 
 ----------------------------Description of solution----------------------------
 
                                        pH  =   2.979      Charge balance
-                                       pe  =   1.818      Adjusted to redox equilibrium
-      Specific Conductance (�S/cm, 100�C)  = 803
-                          Density (g/cm�)  =   1.00480
+                                       pe  =  11.469      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm, 100°C)  = 727
+                          Density (g/cm³)  =   1.00480
                                Volume (L)  =   1.06465
+                        Viscosity (mPa s)  =   0.30328
                         Activity of water  =   0.972
-                 Ionic strength (mol/kgw)  =   1.091e-03
+                 Ionic strength (mol/kgw)  =   1.092e-03
                        Mass of water (kg)  =   9.907e-01
-                 Total alkalinity (eq/kg)  =   1.218e-09
+                 Total alkalinity (eq/kg)  =   1.217e-09
                        Total CO2 (mol/kg)  =   1.812e+00
-                         Temperature (�C)  = 100.00
-                           Pressure (atm)  = 797.07
-                  Electrical balance (eq)  =  -1.207e-09
+                         Temperature (°C)  = 100.00
+                           Pressure (atm)  = 797.06
+                  Electrical balance (eq)  =  -1.206e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  29
+                               Iterations  =  33 (134 overall)
                                   Total H  = 1.099840e+02
-                                  Total O  = 5.858298e+01
+                                  Total O  = 5.858320e+01
 
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm�/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
-   H+              1.091e-03   1.049e-03    -2.962    -2.979    -0.017      0.00
-   OH-             1.119e-09   1.073e-09    -8.951    -8.969    -0.018     -8.59
+   H+              1.092e-03   1.050e-03    -2.962    -2.979    -0.017      0.00
+   OH-             1.118e-09   1.072e-09    -8.952    -8.970    -0.018     -8.59
    H2O             5.551e+01   9.724e-01     1.744    -0.012     0.000     18.15
-C(-4)         7.099e-24
-   CH4             7.099e-24   7.101e-24   -23.149   -23.149     0.000     40.25
+C(-4)         0.000e+00
+   CH4             0.000e+00   0.000e+00  -100.349  -100.348     0.000     40.25
 C(4)          1.812e+00
    CO2             1.431e+00   1.431e+00     0.156     0.156     0.000     37.03
    (CO2)2          1.901e-01   1.902e-01    -0.721    -0.721     0.000     74.06
-   HCO3-           1.091e-03   1.048e-03    -2.962    -2.980    -0.018     26.49
-   CO3-2           1.852e-10   1.572e-10    -9.732    -9.803    -0.071     -4.72
-H(0)          9.501e-14
-   H2              4.751e-14   4.752e-14   -13.323   -13.323     0.000     28.27
-O(0)          0.000e+00
-   O2              0.000e+00   0.000e+00   -47.007   -47.006     0.000     31.83
+   HCO3-           1.092e-03   1.049e-03    -2.962    -2.979    -0.018     26.40
+   CO3-2           1.589e-10   1.350e-10    -9.799    -9.870    -0.071      1.07
+H(0)          4.763e-33
+   H2              2.381e-33   2.382e-33   -32.623   -32.623     0.000     28.27
+O(0)          7.841e-09
+   O2              3.920e-09   3.921e-09    -8.407    -8.407     0.000     31.83
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(373 K, 797 atm)
 
-  CH4(g)          -19.69    -23.15   -3.46  CH4
+  CH4(g)          -96.89   -100.35   -3.46  CH4
   CO2(g)            2.55      0.16   -2.40  CO2	 Pressure 779.0 atm, phi 0.459
-  H2(g)            -9.90    -13.32   -3.42  H2
+  H2(g)           -29.20    -32.62   -3.42  H2
   H2O(g)            0.19     -0.01   -0.20  H2O	 Pressure  18.0 atm, phi 0.085
-  O2(g)           -43.53    -47.01   -3.47  O2
+  O2(g)            -4.93     -8.41   -3.47  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -10553,10 +10665,10 @@ Reaction 1.
 
 -----------------------------------Gas phase-----------------------------------
 
-Total pressure: 921.17      atmospheres          (Peng-Robinson calculation)
+Total pressure: 921.15      atmospheres          (Peng-Robinson calculation)
     Gas volume:   1.00e+00 liters
   Molar volume:   4.23e-02 liters/mole
-   P * Vm / RT:  1.27175  (Compressibility Factor Z) 
+   P * Vm / RT:  1.27174  (Compressibility Factor Z) 
 
                                                         Moles in gas
                                             ----------------------------------
@@ -10574,52 +10686,53 @@ H2O(g)             1.31   2.044e+01  0.081   5.142e-01   5.250e-01   1.075e-02
 ----------------------------Description of solution----------------------------
 
                                        pH  =   2.950      Charge balance
-                                       pe  =   1.804      Adjusted to redox equilibrium
-      Specific Conductance (�S/cm, 100�C)  = 850
-                          Density (g/cm�)  =   1.01017
-                               Volume (L)  =   1.06204
+                                       pe  =  11.495      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm, 100°C)  = 768
+                          Density (g/cm³)  =   1.01017
+                               Volume (L)  =   1.06205
+                        Viscosity (mPa s)  =   0.30654
                         Activity of water  =   0.971
                  Ionic strength (mol/kgw)  =   1.168e-03
                        Mass of water (kg)  =   9.905e-01
-                 Total alkalinity (eq/kg)  =   1.218e-09
+                 Total alkalinity (eq/kg)  =   1.217e-09
                        Total CO2 (mol/kg)  =   1.888e+00
-                         Temperature (�C)  = 100.00
-                           Pressure (atm)  = 921.17
+                         Temperature (°C)  = 100.00
+                           Pressure (atm)  = 921.15
                   Electrical balance (eq)  =  -1.206e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  38
+                               Iterations  =  35 (136 overall)
                                   Total H  = 1.099625e+02
-                                  Total O  = 5.872118e+01
+                                  Total O  = 5.872143e+01
 
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm�/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
-   H+              1.168e-03   1.121e-03    -2.933    -2.950    -0.018      0.00
-   OH-             1.174e-09   1.125e-09    -8.930    -8.949    -0.019     -8.89
+   H+              1.168e-03   1.122e-03    -2.933    -2.950    -0.018      0.00
+   OH-             1.174e-09   1.124e-09    -8.930    -8.949    -0.019     -8.89
    H2O             5.551e+01   9.713e-01     1.744    -0.013     0.000     18.07
-C(-4)         1.390e-23
-   CH4             1.390e-23   1.391e-23   -22.857   -22.857     0.000     40.15
+C(-4)         0.000e+00
+   CH4             0.000e+00   0.000e+00  -100.386  -100.386     0.000     40.15
 C(4)          1.888e+00
    CO2             1.480e+00   1.480e+00     0.170     0.170     0.000     36.81
    (CO2)2          2.033e-01   2.034e-01    -0.692    -0.692     0.000     73.62
-   HCO3-           1.168e-03   1.120e-03    -2.933    -2.951    -0.018     26.70
-   CO3-2           2.054e-10   1.737e-10    -9.687    -9.760    -0.073     -3.62
-H(0)          1.035e-13
-   H2              5.173e-14   5.174e-14   -13.286   -13.286     0.000     28.24
-O(0)          0.000e+00
-   O2              0.000e+00   0.000e+00   -47.171   -47.171     0.000     31.59
+   HCO3-           1.168e-03   1.120e-03    -2.933    -2.951    -0.018     26.69
+   CO3-2           1.726e-10   1.460e-10    -9.763    -9.836    -0.073      2.15
+H(0)          4.289e-33
+   H2              2.145e-33   2.145e-33   -32.669   -32.669     0.000     28.24
+O(0)          7.842e-09
+   O2              3.921e-09   3.922e-09    -8.407    -8.406     0.000     31.59
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(373 K, 921 atm)
 
-  CH4(g)          -19.33    -22.86   -3.53  CH4
+  CH4(g)          -96.86   -100.39   -3.53  CH4
   CO2(g)            2.63      0.17   -2.46  CO2	 Pressure 900.7 atm, phi 0.474
-  H2(g)            -9.82    -13.29   -3.47  H2
+  H2(g)           -29.20    -32.67   -3.47  H2
   H2O(g)            0.22     -0.01   -0.23  H2O	 Pressure  20.4 atm, phi 0.081
-  O2(g)           -43.64    -47.17   -3.53  O2
+  O2(g)            -4.88     -8.41   -3.53  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -10654,17 +10767,17 @@ Reaction 1.
 
 -----------------------------------Gas phase-----------------------------------
 
-Total pressure: 1069.25      atmospheres          (Peng-Robinson calculation)
+Total pressure: 1069.23      atmospheres          (Peng-Robinson calculation)
     Gas volume:   1.00e+00 liters
   Molar volume:   4.07e-02 liters/mole
-   P * Vm / RT:  1.42049  (Compressibility Factor Z) 
+   P * Vm / RT:  1.42047  (Compressibility Factor Z) 
 
                                                         Moles in gas
                                             ----------------------------------
 Component         log P           P    phi     Initial       Final       Delta
 
 CO2(g)             3.02   1.046e+03  0.500   2.313e+01   2.405e+01   9.220e-01
-H2O(g)             1.36   2.308e+01  0.078   5.250e-01   5.306e-01   5.632e-03
+H2O(g)             1.36   2.308e+01  0.078   5.250e-01   5.306e-01   5.633e-03
 
 -----------------------------Solution composition------------------------------
 
@@ -10675,52 +10788,53 @@ H2O(g)             1.36   2.308e+01  0.078   5.250e-01   5.306e-01   5.632e-03
 ----------------------------Description of solution----------------------------
 
                                        pH  =   2.918      Charge balance
-                                       pe  =   1.838      Adjusted to redox equilibrium
-      Specific Conductance (�S/cm, 100�C)  = 905
-                          Density (g/cm�)  =   1.01630
-                               Volume (L)  =   1.05891
+                                       pe  =  11.525      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm, 100°C)  = 817
+                          Density (g/cm³)  =   1.01630
+                               Volume (L)  =   1.05892
+                        Viscosity (mPa s)  =   0.31039
                         Activity of water  =   0.970
-                 Ionic strength (mol/kgw)  =   1.259e-03
+                 Ionic strength (mol/kgw)  =   1.258e-03
                        Mass of water (kg)  =   9.904e-01
                  Total alkalinity (eq/kg)  =   1.218e-09
                        Total CO2 (mol/kg)  =   1.967e+00
-                         Temperature (�C)  = 100.00
-                           Pressure (atm)  = 1069.25
+                         Temperature (°C)  = 100.00
+                           Pressure (atm)  = 1069.23
                   Electrical balance (eq)  =  -1.206e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  43
+                               Iterations  =  37 (138 overall)
                                   Total H  = 1.099512e+02
-                                  Total O  = 5.887150e+01
+                                  Total O  = 5.887177e+01
 
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm�/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
-   H+              1.259e-03   1.208e-03    -2.900    -2.918    -0.018      0.00
-   OH-             1.252e-09   1.198e-09    -8.903    -8.922    -0.019     -9.21
+   H+              1.257e-03   1.207e-03    -2.900    -2.918    -0.018      0.00
+   OH-             1.253e-09   1.199e-09    -8.902    -8.921    -0.019     -9.21
    H2O             5.551e+01   9.702e-01     1.744    -0.013     0.000     17.97
-C(-4)         1.154e-23
-   CH4             1.154e-23   1.154e-23   -22.938   -22.938     0.000     40.04
+C(-4)         0.000e+00
+   CH4             0.000e+00   0.000e+00  -100.434  -100.434     0.000     40.04
 C(4)          1.967e+00
    CO2             1.531e+00   1.531e+00     0.185     0.185     0.000     36.56
    (CO2)2          2.175e-01   2.175e-01    -0.663    -0.662     0.000     73.13
-   HCO3-           1.259e-03   1.206e-03    -2.900    -2.919    -0.019     26.93
-   CO3-2           2.308e-10   1.943e-10    -9.637    -9.712    -0.075     -2.39
-H(0)          8.961e-14
-   H2              4.481e-14   4.482e-14   -13.349   -13.349     0.000     28.20
-O(0)          0.000e+00
-   O2              0.000e+00   0.000e+00   -47.155   -47.154     0.000     31.32
+   HCO3-           1.257e-03   1.205e-03    -2.900    -2.919    -0.019     27.00
+   CO3-2           1.893e-10   1.594e-10    -9.723    -9.798    -0.075      3.35
+H(0)          3.788e-33
+   H2              1.894e-33   1.894e-33   -32.723   -32.723     0.000     28.20
+O(0)          7.843e-09
+   O2              3.922e-09   3.923e-09    -8.407    -8.406     0.000     31.32
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(373 K, 1069 atm)
 
-  CH4(g)          -19.33    -22.94   -3.61  CH4
+  CH4(g)          -96.82   -100.43   -3.61  CH4
   CO2(g)            2.72      0.18   -2.53  CO2	 Pressure 1046.2 atm, phi 0.500
-  H2(g)            -9.82    -13.35   -3.53  H2
+  H2(g)           -29.19    -32.72   -3.53  H2
   H2O(g)            0.25     -0.01   -0.27  H2O	 Pressure  23.1 atm, phi 0.078
-  O2(g)           -43.57    -47.15   -3.59  O2
+  O2(g)            -4.82     -8.41   -3.59  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -10755,17 +10869,17 @@ Reaction 1.
 
 -----------------------------------Gas phase-----------------------------------
 
-Total pressure: 1246.77      atmospheres          (Peng-Robinson calculation)
+Total pressure: 1246.74      atmospheres          (Peng-Robinson calculation)
     Gas volume:   1.00e+00 liters
   Molar volume:   3.92e-02 liters/mole
-   P * Vm / RT:  1.59665  (Compressibility Factor Z) 
+   P * Vm / RT:  1.59662  (Compressibility Factor Z) 
 
                                                         Moles in gas
                                             ----------------------------------
 Component         log P           P    phi     Initial       Final       Delta
 
 CO2(g)             3.09   1.221e+03  0.541   2.405e+01   2.497e+01   9.188e-01
-H2O(g)             1.41   2.593e+01  0.076   5.306e-01   5.304e-01  -2.400e-04
+H2O(g)             1.41   2.593e+01  0.076   5.306e-01   5.304e-01  -2.392e-04
 
 -----------------------------Solution composition------------------------------
 
@@ -10775,53 +10889,54 @@ H2O(g)             1.41   2.593e+01  0.076   5.306e-01   5.304e-01  -2.400e-04
 
 ----------------------------Description of solution----------------------------
 
-                                       pH  =   2.882      Charge balance
-                                       pe  =   1.944      Adjusted to redox equilibrium
-      Specific Conductance (�S/cm, 100�C)  = 970
-                          Density (g/cm�)  =   1.02323
-                               Volume (L)  =   1.05523
+                                       pH  =   2.883      Charge balance
+                                       pe  =  11.557      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm, 100°C)  = 874
+                          Density (g/cm³)  =   1.02323
+                               Volume (L)  =   1.05524
+                        Viscosity (mPa s)  =   0.31493
                         Activity of water  =   0.969
-                 Ionic strength (mol/kgw)  =   1.370e-03
+                 Ionic strength (mol/kgw)  =   1.365e-03
                        Mass of water (kg)  =   9.904e-01
                  Total alkalinity (eq/kg)  =   1.218e-09
                        Total CO2 (mol/kg)  =   2.049e+00
-                         Temperature (�C)  = 100.00
-                           Pressure (atm)  = 1246.77
+                         Temperature (°C)  = 100.00
+                           Pressure (atm)  = 1246.74
                   Electrical balance (eq)  =  -1.207e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  32
+                               Iterations  =  49 (150 overall)
                                   Total H  = 1.099517e+02
-                                  Total O  = 5.903410e+01
+                                  Total O  = 5.903441e+01
 
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm�/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
-   H+              1.370e-03   1.313e-03    -2.863    -2.882    -0.018      0.00
-   OH-             1.362e-09   1.302e-09    -8.866    -8.885    -0.020     -9.57
+   H+              1.365e-03   1.308e-03    -2.865    -2.883    -0.018      0.00
+   OH-             1.366e-09   1.306e-09    -8.864    -8.884    -0.020     -9.57
    H2O             5.551e+01   9.691e-01     1.744    -0.014     0.000     17.86
-C(-4)         2.645e-24
-   CH4             2.645e-24   2.646e-24   -23.578   -23.577     0.000     39.91
+C(-4)         0.000e+00
+   CH4             0.000e+00   0.000e+00  -100.492  -100.492     0.000     39.91
 C(4)          2.049e+00
-   CO2             1.582e+00   1.583e+00     0.199     0.199     0.000     36.29
+   CO2             1.583e+00   1.583e+00     0.199     0.199     0.000     36.29
    (CO2)2          2.325e-01   2.326e-01    -0.634    -0.633     0.000     72.59
-   HCO3-           1.370e-03   1.310e-03    -2.863    -2.883    -0.019     27.20
-   CO3-2           2.631e-10   2.202e-10    -9.580    -9.657    -0.077     -1.04
-H(0)          5.530e-14
-   H2              2.765e-14   2.766e-14   -13.558   -13.558     0.000     28.16
-O(0)          0.000e+00
-   O2              0.000e+00   0.000e+00   -46.864   -46.864     0.000     31.03
+   HCO3-           1.365e-03   1.306e-03    -2.865    -2.884    -0.019     27.35
+   CO3-2           2.098e-10   1.757e-10    -9.678    -9.755    -0.077      4.67
+H(0)          3.266e-33
+   H2              1.633e-33   1.634e-33   -32.787   -32.787     0.000     28.16
+O(0)          7.843e-09
+   O2              3.922e-09   3.923e-09    -8.407    -8.406     0.000     31.03
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(373 K, 1247 atm)
 
-  CH4(g)          -19.87    -23.58   -3.71  CH4
+  CH4(g)          -96.78   -100.49   -3.71  CH4
   CO2(g)            2.82      0.20   -2.62  CO2	 Pressure 1220.8 atm, phi 0.541
-  H2(g)            -9.96    -13.56   -3.60  H2
+  H2(g)           -29.19    -32.79   -3.60  H2
   H2O(g)            0.30     -0.01   -0.31  H2O	 Pressure  25.9 atm, phi 0.076
-  O2(g)           -43.20    -46.86   -3.66  O2
+  O2(g)            -4.74     -8.41   -3.66  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -10834,7 +10949,3 @@ End of simulation.
 Reading input data for simulation 5.
 ------------------------------------
 
------------------------------
-End of Run after 0.1 Seconds.
------------------------------
-
diff --git a/ex2b.out b/ex2b.out
index 0f051d3a..404c0e87 100644
--- a/ex2b.out
+++ b/ex2b.out
@@ -23,7 +23,3 @@ Reading input data for simulation 1.
 	      Data in ex2b.tsv from Blount and Dickson, 1973, Am. Mineral. 58, 323, fig. 2.
 	PRINT
 	 reset false
-------------------------------
-End of Run after 0.02 Seconds.
-------------------------------
-
diff --git a/ex3.out b/ex3.out
index 65163324..2f170f84 100644
--- a/ex3.out
+++ b/ex3.out
@@ -50,16 +50,15 @@ Initial solution 1.	Pure water
 
                                        pH  =   7.000    
                                        pe  =   4.000    
-      Specific Conductance (�S/cm,  25�C)  = 0
-                          Density (g/cm�)  =   0.99704
+      Specific Conductance (µS/cm,  25°C)  = 0
+                          Density (g/cm³)  =   0.99704
                                Volume (L)  =   1.00297
+                        Viscosity (mPa s)  =   0.89002
                         Activity of water  =   1.000
                  Ionic strength (mol/kgw)  =   1.007e-07
                        Mass of water (kg)  =   1.000e+00
                  Total alkalinity (eq/kg)  =   1.217e-09
-                    Total carbon (mol/kg)  =   0.000e+00
-                       Total CO2 (mol/kg)  =   0.000e+00
-                         Temperature (�C)  =  25.00
+                         Temperature (°C)  =  25.00
                   Electrical balance (eq)  =  -1.217e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.60
                                Iterations  =   0
@@ -69,7 +68,7 @@ Initial solution 1.	Pure water
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm�/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
    OH-             1.013e-07   1.012e-07    -6.995    -6.995    -0.000     -4.14
    H+              1.001e-07   1.000e-07    -7.000    -7.000    -0.000      0.00
@@ -105,28 +104,29 @@ Using pure phase assemblage 1.
 Phase               SI  log IAP  log K(T, P)   Initial       Final       Delta
 
 CO2(g)           -2.00    -3.47     -1.47    1.000e+01   9.998e+00  -1.976e-03
-Calcite           0.00    -8.48     -8.48    1.000e+01   9.998e+00  -1.646e-03
+Calcite           0.00    -8.48     -8.48    1.000e+01   9.998e+00  -1.645e-03
 
 -----------------------------Solution composition------------------------------
 
 	Elements           Molality       Moles
 
-	C                 3.622e-03   3.622e-03
-	Ca                1.646e-03   1.646e-03
+	C                 3.622e-03   3.621e-03
+	Ca                1.645e-03   1.645e-03
 
 ----------------------------Description of solution----------------------------
 
                                        pH  =   7.297      Charge balance
                                        pe  =  -1.575      Adjusted to redox equilibrium
-      Specific Conductance (�S/cm,  25�C)  = 299
-                          Density (g/cm�)  =   0.99726
+      Specific Conductance (µS/cm,  25°C)  = 304
+                          Density (g/cm³)  =   0.99726
                                Volume (L)  =   1.00300
+                        Viscosity (mPa s)  =   0.89187
                         Activity of water  =   1.000
                  Ionic strength (mol/kgw)  =   4.826e-03
                        Mass of water (kg)  =   1.000e+00
                  Total alkalinity (eq/kg)  =   3.291e-03
                        Total CO2 (mol/kg)  =   3.622e-03
-                         Temperature (�C)  =  25.00
+                         Temperature (°C)  =  25.00
                   Electrical balance (eq)  =  -1.217e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
                                Iterations  =  17
@@ -136,29 +136,29 @@ Calcite           0.00    -8.48     -8.48    1.000e+01   9.998e+00  -1.646e-03
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm�/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
    OH-             2.162e-07   2.005e-07    -6.665    -6.698    -0.033     -4.07
-   H+              5.401e-08   5.048e-08    -7.268    -7.297    -0.029      0.00
+   H+              5.402e-08   5.048e-08    -7.267    -7.297    -0.029      0.00
    H2O             5.551e+01   9.999e-01     1.744    -0.000     0.000     18.07
-C(-4)         1.394e-25
-   CH4             1.394e-25   1.395e-25   -24.856   -24.855     0.000     35.46
+C(-4)         1.404e-25
+   CH4             1.404e-25   1.406e-25   -24.853   -24.852     0.000     35.46
 C(4)          3.622e-03
-   HCO3-           3.224e-03   2.998e-03    -2.492    -2.523    -0.032     24.73
-   CO2             3.399e-04   3.403e-04    -3.469    -3.468     0.000     34.43
-   CaHCO3+         4.887e-05   4.549e-05    -4.311    -4.342    -0.031      9.70
-   CaCO3           5.559e-06   5.565e-06    -5.255    -5.255     0.000    -14.60
-   CO3-2           3.724e-06   2.785e-06    -5.429    -5.555    -0.126     -5.13
+   HCO3-           3.223e-03   2.998e-03    -2.492    -2.523    -0.032     24.60
+   CO2             3.400e-04   3.403e-04    -3.469    -3.468     0.000     34.43
+   CaHCO3+         4.886e-05   4.548e-05    -4.311    -4.342    -0.031      9.70
+   CaCO3           5.557e-06   5.563e-06    -5.255    -5.255     0.000    -14.60
+   CO3-2           3.723e-06   2.785e-06    -5.429    -5.555    -0.126     -3.91
    (CO2)2          2.123e-09   2.125e-09    -8.673    -8.673     0.000     68.87
-Ca            1.646e-03
+Ca            1.645e-03
    Ca+2            1.591e-03   1.189e-03    -2.798    -2.925    -0.126    -18.02
-   CaHCO3+         4.887e-05   4.549e-05    -4.311    -4.342    -0.031      9.70
-   CaCO3           5.559e-06   5.565e-06    -5.255    -5.255     0.000    -14.60
-   CaOH+           4.213e-09   3.910e-09    -8.375    -8.408    -0.032     (0)  
-H(0)          5.084e-15
-   H2              2.542e-15   2.545e-15   -14.595   -14.594     0.000     28.61
+   CaHCO3+         4.886e-05   4.548e-05    -4.311    -4.342    -0.031      9.70
+   CaCO3           5.557e-06   5.563e-06    -5.255    -5.255     0.000    -14.60
+   CaOH+           4.212e-09   3.909e-09    -8.376    -8.408    -0.032     (0)  
+H(0)          5.093e-15
+   H2              2.547e-15   2.549e-15   -14.594   -14.594     0.000     28.61
 O(0)          0.000e+00
-   O2              0.000e+00   0.000e+00   -63.192   -63.191     0.000     30.40
+   O2              0.000e+00   0.000e+00   -63.193   -63.193     0.000     30.40
 
 ------------------------------Saturation indices-------------------------------
 
@@ -166,7 +166,7 @@ O(0)          0.000e+00
 
   Aragonite        -0.14     -8.48   -8.34  CaCO3
   Calcite           0.00     -8.48   -8.48  CaCO3
-  CH4(g)          -22.05    -24.86   -2.80  CH4
+  CH4(g)          -22.05    -24.85   -2.80  CH4
   CO2(g)           -2.00     -3.47   -1.47  CO2	 Pressure   0.0 atm, phi 1.000
   H2(g)           -11.49    -14.59   -3.10  H2
   H2O(g)           -1.50     -0.00    1.50  H2O
@@ -228,103 +228,111 @@ Initial solution 2.	Seawater
 
                                        pH  =   8.220    
                                        pe  =   8.451    
-      Specific Conductance (�S/cm,  25�C)  = 52630
-                          Density (g/cm�)  =   1.02323
-                               Volume (L)  =   1.01282
+      Specific Conductance (µS/cm,  25°C)  = 52731
+                          Density (g/cm³)  =   1.02327
+                               Volume (L)  =   1.01279
+                        Viscosity (mPa s)  =   0.95702
                         Activity of water  =   0.981
-                 Ionic strength (mol/kgw)  =   6.747e-01
+                 Ionic strength (mol/kgw)  =   6.741e-01
                        Mass of water (kg)  =   1.000e+00
-                    Total carbon (mol/kg)  =   2.182e-03
-                       Total CO2 (mol/kg)  =   2.182e-03
-                         Temperature (�C)  =  25.00
+                    Total carbon (mol/kg)  =   2.240e-03
+                       Total CO2 (mol/kg)  =   2.240e-03
+                         Temperature (°C)  =  25.00
                   Electrical balance (eq)  =   7.967e-04
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.07
-                               Iterations  =   7
-                                  Total H  = 1.110147e+02
-                                  Total O  = 5.563009e+01
+                               Iterations  =   8
+                                  Total H  = 1.110148e+02
+                                  Total O  = 5.563026e+01
 
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm�/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
    OH-             2.705e-06   1.647e-06    -5.568    -5.783    -0.215     -2.63
-   H+              7.984e-09   6.026e-09    -8.098    -8.220    -0.122      0.00
+   H+              7.983e-09   6.026e-09    -8.098    -8.220    -0.122      0.00
    H2O             5.551e+01   9.806e-01     1.744    -0.009     0.000     18.07
-C(4)          2.182e-03
-   HCO3-           1.485e-03   1.003e-03    -2.828    -2.999    -0.171     26.98
-   MgHCO3+         2.560e-04   1.610e-04    -3.592    -3.793    -0.201      5.82
-   NaHCO3          1.658e-04   1.936e-04    -3.780    -3.713     0.067      1.80
-   MgCO3           8.748e-05   1.022e-04    -4.058    -3.991     0.067    -17.09
-   NaCO3-          6.682e-05   4.991e-05    -4.175    -4.302    -0.127      2.88
-   CaHCO3+         4.454e-05   3.081e-05    -4.351    -4.511    -0.160      9.96
-   CO3-2           3.753e-05   7.804e-06    -4.426    -5.108    -0.682     -1.97
-   CaCO3           2.703e-05   3.158e-05    -4.568    -4.501     0.067    -14.60
-   CO2             1.186e-05   1.385e-05    -4.926    -4.858     0.067     34.43
-   (CO2)2          3.016e-12   3.523e-12   -11.521   -11.453     0.067     68.87
+C(4)          2.240e-03
+   HCO3-           1.572e-03   1.062e-03    -2.803    -2.974    -0.170     26.61
+   MgHCO3+         2.743e-04   1.725e-04    -3.562    -3.763    -0.201      5.82
+   NaHCO3          1.700e-04   2.430e-04    -3.770    -3.614     0.155     28.00
+   MgCO3           9.375e-05   1.095e-04    -4.028    -3.961     0.067    -17.09
+   CaHCO3+         4.751e-05   3.288e-05    -4.323    -4.483    -0.160      9.96
+   CO3-2           3.973e-05   8.264e-06    -4.401    -5.083    -0.682     -0.40
+   CaCO3           2.885e-05   3.369e-05    -4.540    -4.472     0.067    -14.60
+   CO2             1.324e-05   1.467e-05    -4.878    -4.834     0.044     34.43
+   (CO2)2          3.382e-12   3.950e-12   -11.471   -11.403     0.067     68.87
 Ca            1.066e-02
-   Ca+2            9.634e-03   2.409e-03    -2.016    -2.618    -0.602    -16.69
-   CaSO4           9.548e-04   1.115e-03    -3.020    -2.953     0.067      7.50
-   CaHCO3+         4.454e-05   3.081e-05    -4.351    -4.511    -0.160      9.96
-   CaCO3           2.703e-05   3.158e-05    -4.568    -4.501     0.067    -14.60
-   CaOH+           8.711e-08   6.505e-08    -7.060    -7.187    -0.127     (0)  
-   CaHSO4+         5.915e-11   4.418e-11   -10.228   -10.355    -0.127     (0)  
+   Ca+2            9.706e-03   2.427e-03    -2.013    -2.615    -0.602    -16.70
+   CaSO4           8.788e-04   1.026e-03    -3.056    -2.989     0.067      7.50
+   CaHCO3+         4.751e-05   3.288e-05    -4.323    -4.483    -0.160      9.96
+   CaCO3           2.885e-05   3.369e-05    -4.540    -4.472     0.067    -14.60
+   CaOH+           8.777e-08   6.554e-08    -7.057    -7.183    -0.127     (0)  
+   CaHSO4+         5.444e-11   4.065e-11   -10.264   -10.391    -0.127     (0)  
 Cl            5.657e-01
    Cl-             5.657e-01   3.568e-01    -0.247    -0.448    -0.200     18.79
-H(0)          5.515e-37
+   HCl             3.826e-10   7.407e-10    -9.417    -9.130     0.287     (0)  
+H(0)          5.516e-37
    H2              2.758e-37   3.221e-37   -36.559   -36.492     0.067     28.61
 K             1.058e-02
-   K+              1.040e-02   6.483e-03    -1.983    -2.188    -0.205      9.66
-   KSO4-           1.756e-04   1.186e-04    -3.755    -3.926    -0.171     34.85
+   K+              1.043e-02   6.501e-03    -1.982    -2.187    -0.205      9.66
+   KSO4-           1.471e-04   5.683e-05    -3.832    -4.245    -0.413     32.21
 Mg            5.507e-02
-   Mg+2            4.754e-02   1.372e-02    -1.323    -1.863    -0.540    -20.41
-   MgSO4           7.170e-03   8.375e-03    -2.144    -2.077     0.067      5.84
-   MgHCO3+         2.560e-04   1.610e-04    -3.592    -3.793    -0.201      5.82
-   MgCO3           8.748e-05   1.022e-04    -4.058    -3.991     0.067    -17.09
-   MgOH+           1.151e-05   8.107e-06    -4.939    -5.091    -0.152     (0)  
+   Mg+2            4.811e-02   1.389e-02    -1.318    -1.857    -0.540    -20.41
+   MgSO4           6.339e-03   8.646e-03    -2.198    -2.063     0.135     -0.83
+   MgHCO3+         2.743e-04   1.725e-04    -3.562    -3.763    -0.201      5.82
+   Mg(SO4)2-2      2.394e-04   6.773e-05    -3.621    -4.169    -0.548     48.54
+   MgCO3           9.375e-05   1.095e-04    -4.028    -3.961     0.067    -17.09
+   MgOH+           1.164e-05   8.204e-06    -4.934    -5.086    -0.152     (0)  
 Na            4.854e-01
-   Na+             4.785e-01   3.434e-01    -0.320    -0.464    -0.144     -0.50
-   NaSO4-          6.637e-03   4.482e-03    -2.178    -2.349    -0.171     21.21
-   NaHCO3          1.658e-04   1.936e-04    -3.780    -3.713     0.067      1.80
-   NaCO3-          6.682e-05   4.991e-05    -4.175    -4.302    -0.127      2.88
-   NaOH            4.843e-17   5.657e-17   -16.315   -16.247     0.067     (0)  
-O(0)          6.615e-20
-   O2              3.307e-20   3.863e-20   -19.481   -19.413     0.067     30.40
+   Na+             4.769e-01   3.422e-01    -0.322    -0.466    -0.144     -0.50
+   NaSO4-          8.339e-03   3.180e-03    -2.079    -2.498    -0.419     20.67
+   NaHCO3          1.700e-04   2.430e-04    -3.770    -3.614     0.155     28.00
+   NaOH            4.827e-17   5.637e-17   -16.316   -16.249     0.067     (0)  
+O(0)          6.616e-20
+   O2              3.308e-20   3.863e-20   -19.480   -19.413     0.067     30.40
 S(6)          2.926e-02
-   SO4-2           1.432e-02   2.604e-03    -1.844    -2.584    -0.740     17.49
-   MgSO4           7.170e-03   8.375e-03    -2.144    -2.077     0.067      5.84
-   NaSO4-          6.637e-03   4.482e-03    -2.178    -2.349    -0.171     21.21
-   CaSO4           9.548e-04   1.115e-03    -3.020    -2.953     0.067      7.50
-   KSO4-           1.756e-04   1.186e-04    -3.755    -3.926    -0.171     34.85
-   HSO4-           2.042e-09   1.525e-09    -8.690    -8.817    -0.127     40.96
-   CaHSO4+         5.915e-11   4.418e-11   -10.228   -10.355    -0.127     (0)  
+   SO4-2           1.307e-02   2.378e-03    -1.884    -2.624    -0.740     17.77
+   NaSO4-          8.339e-03   3.180e-03    -2.079    -2.498    -0.419     20.67
+   MgSO4           6.339e-03   8.646e-03    -2.198    -2.063     0.135     -0.83
+   CaSO4           8.788e-04   1.026e-03    -3.056    -2.989     0.067      7.50
+   Mg(SO4)2-2      2.394e-04   6.773e-05    -3.621    -4.169    -0.548     48.54
+   KSO4-           1.471e-04   5.683e-05    -3.832    -4.245    -0.413     32.21
+   HSO4-           1.866e-09   1.393e-09    -8.729    -8.856    -0.127     40.96
+   CaHSO4+         5.444e-11   4.065e-11   -10.264   -10.391    -0.127     (0)  
 Si            7.382e-05
-   H4SiO4          7.061e-05   8.248e-05    -4.151    -4.084     0.067     52.08
-   H3SiO4-         3.210e-06   2.018e-06    -5.494    -5.695    -0.201     28.72
-   H2SiO4-2        1.096e-10   2.279e-11    -9.960   -10.642    -0.682     (0)  
+   H4SiO4          7.061e-05   8.247e-05    -4.151    -4.084     0.067     52.08
+   H3SiO4-         3.209e-06   2.018e-06    -5.494    -5.695    -0.201     28.72
+   H2SiO4-2        1.095e-10   2.278e-11    -9.961   -10.642    -0.682     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
-  Anhydrite        -0.93     -5.20   -4.28  CaSO4
-  Aragonite         0.61     -7.73   -8.34  CaCO3
-  Calcite           0.75     -7.73   -8.48  CaCO3
+  Anhydrite        -0.96     -5.24   -4.28  CaSO4
+  Aragonite         0.64     -7.70   -8.34  CaCO3
+  Arcanite         -5.12     -7.00   -1.88  K2SO4
+  Calcite           0.78     -7.70   -8.48  CaCO3
   Chalcedony       -0.52     -4.07   -3.55  SiO2
-  Chrysotile        3.36     35.56   32.20  Mg3Si2O5(OH)4
-  CO2(g)           -3.39     -4.86   -1.47  CO2
-  Dolomite          2.39    -14.70  -17.09  CaMg(CO3)2
-  Gypsum           -0.64     -5.22   -4.58  CaSO4:2H2O
+  Chrysotile        3.37     35.57   32.20  Mg3Si2O5(OH)4
+  CO2(g)           -3.37     -4.83   -1.47  CO2
+  Dolomite          2.45    -14.64  -17.08  CaMg(CO3)2
+  Epsomite         -2.80     -4.54   -1.74  MgSO4:7H2O
+  Gypsum           -0.67     -5.26   -4.58  CaSO4:2H2O
   H2(g)           -33.39    -36.49   -3.10  H2
   H2O(g)           -1.51     -0.01    1.50  H2O
   Halite           -2.48     -0.91    1.57  NaCl
+  Hexahydrite      -2.97     -4.53   -1.57  MgSO4:6H2O
+  Kieserite        -3.33     -4.49   -1.16  MgSO4:H2O
+  Mirabilite       -2.40     -3.64   -1.24  Na2SO4:10H2O
   O2(g)           -16.52    -19.41   -2.89  O2
   Quartz           -0.09     -4.07   -3.98  SiO2
-  Sepiolite         1.15     16.91   15.76  Mg2Si3O7.5OH:3H2O
-  Sepiolite(d)     -1.75     16.91   18.66  Mg2Si3O7.5OH:3H2O
+  Sepiolite         1.16     16.92   15.76  Mg2Si3O7.5OH:3H2O
+  Sepiolite(d)     -1.74     16.92   18.66  Mg2Si3O7.5OH:3H2O
   SiO2(a)          -1.35     -4.07   -2.71  SiO2
-  Sylvite          -3.54     -2.64    0.90  KCl
-  Talc              6.03     27.43   21.40  Mg3Si4O10(OH)2
+  Sylvite          -3.53     -2.63    0.90  KCl
+  Talc              6.05     27.45   21.40  Mg3Si4O10(OH)2
+  Thenardite       -3.25     -3.56   -0.30  Na2SO4
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -366,7 +374,7 @@ Mixture 1.
 
 	Elements           Molality       Moles
 
-	C                 3.190e-03   3.190e-03
+	C                 3.207e-03   3.207e-03
 	Ca                4.350e-03   4.350e-03
 	Cl                1.697e-01   1.697e-01
 	K                 3.173e-03   3.173e-03
@@ -377,114 +385,123 @@ Mixture 1.
 
 ----------------------------Description of solution----------------------------
 
-                                       pH  =   7.349      Charge balance
-                                       pe  =  -1.871      Adjusted to redox equilibrium
-      Specific Conductance (�S/cm,  25�C)  = 18383
-                          Density (g/cm�)  =   1.00525
+                                       pH  =   7.332      Charge balance
+                                       pe  =  10.251      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm,  25°C)  = 18410
+                          Density (g/cm³)  =   1.00526
                                Volume (L)  =   1.00580
+                        Viscosity (mPa s)  =   0.91134
                         Activity of water  =   0.994
-                 Ionic strength (mol/kgw)  =   2.088e-01
+                 Ionic strength (mol/kgw)  =   2.085e-01
                        Mass of water (kg)  =   1.000e+00
                  Total alkalinity (eq/kg)  =   3.026e-03
-                       Total CO2 (mol/kg)  =   3.190e-03
-                         Temperature (�C)  =  25.00
+                       Total CO2 (mol/kg)  =   3.207e-03
+                         Temperature (°C)  =  25.00
                   Electrical balance (eq)  =   2.390e-04
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.06
-                               Iterations  =  12
+                               Iterations  =  14
                                   Total H  = 1.110131e+02
-                                  Total O  = 5.554960e+01
+                                  Total O  = 5.554965e+01
 
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm�/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
-   OH-             3.194e-07   2.247e-07    -6.496    -6.648    -0.153     -3.48
-   H+              5.626e-08   4.478e-08    -7.250    -7.349    -0.099      0.00
+   OH-             3.070e-07   2.160e-07    -6.513    -6.666    -0.153     -3.48
+   H+              5.852e-08   4.658e-08    -7.233    -7.332    -0.099      0.00
    H2O             5.551e+01   9.941e-01     1.744    -0.003     0.000     18.07
-C(-4)         7.127e-24
-   CH4             7.127e-24   7.478e-24   -23.147   -23.126     0.021     35.46
-C(4)          3.190e-03
-   HCO3-           2.657e-03   1.975e-03    -2.576    -2.704    -0.129     25.56
-   CO2             1.907e-04   2.001e-04    -3.720    -3.699     0.021     34.43
-   MgHCO3+         1.603e-04   1.146e-04    -3.795    -3.941    -0.146      5.72
-   NaHCO3          1.140e-04   1.196e-04    -3.943    -3.922     0.021      1.80
-   CaHCO3+         4.211e-05   3.175e-05    -4.376    -4.498    -0.123      9.88
-   MgCO3           9.329e-06   9.789e-06    -5.030    -5.009     0.021    -17.09
-   CO3-2           6.770e-06   2.069e-06    -5.169    -5.684    -0.515     -3.57
-   NaCO3-          5.569e-06   4.147e-06    -5.254    -5.382    -0.128      0.35
-   CaCO3           4.172e-06   4.378e-06    -5.380    -5.359     0.021    -14.60
-   (CO2)2          7.003e-10   7.347e-10    -9.155    -9.134     0.021     68.87
+C(-4)         0.000e+00
+   CH4             0.000e+00   0.000e+00  -119.973  -119.952     0.021     35.46
+C(4)          3.207e-03
+   HCO3-           2.657e-03   1.976e-03    -2.576    -2.704    -0.129     25.45
+   CO2             2.017e-04   2.082e-04    -3.695    -3.682     0.014     34.43
+   MgHCO3+         1.592e-04   1.139e-04    -3.798    -3.944    -0.146      5.72
+   NaHCO3          1.274e-04   1.422e-04    -3.895    -3.847     0.048     28.00
+   CaHCO3+         4.217e-05   3.180e-05    -4.375    -4.498    -0.123      9.88
+   MgCO3           8.913e-06   9.351e-06    -5.050    -5.029     0.021    -17.09
+   CO3-2           6.506e-06   1.989e-06    -5.187    -5.701    -0.515     -2.16
+   CaCO3           4.019e-06   4.216e-06    -5.396    -5.375     0.021    -14.60
+   (CO2)2          7.580e-10   7.953e-10    -9.120    -9.099     0.021     68.87
 Ca            4.350e-03
-   Ca+2            3.966e-03   1.260e-03    -2.402    -2.900    -0.498    -17.20
-   CaSO4           3.381e-04   3.548e-04    -3.471    -3.450     0.021      7.50
-   CaHCO3+         4.211e-05   3.175e-05    -4.376    -4.498    -0.123      9.88
-   CaCO3           4.172e-06   4.378e-06    -5.380    -5.359     0.021    -14.60
-   CaOH+           6.232e-09   4.641e-09    -8.205    -8.333    -0.128     (0)  
-   CaHSO4+         1.402e-10   1.044e-10    -9.853    -9.981    -0.128     (0)  
+   Ca+2            3.970e-03   1.262e-03    -2.401    -2.899    -0.498    -17.20
+   CaSO4           3.335e-04   3.499e-04    -3.477    -3.456     0.021      7.50
+   CaHCO3+         4.217e-05   3.180e-05    -4.375    -4.498    -0.123      9.88
+   CaCO3           4.019e-06   4.216e-06    -5.396    -5.375     0.021    -14.60
+   CaOH+           6.000e-09   4.469e-09    -8.222    -8.350    -0.128     (0)  
+   CaHSO4+         1.439e-10   1.071e-10    -9.842    -9.970    -0.128     (0)  
 Cl            1.697e-01
-   Cl-             1.697e-01   1.209e-01    -0.770    -0.918    -0.147     18.47
-H(0)          1.494e-14
-   H2              7.472e-15   7.840e-15   -14.127   -14.106     0.021     28.61
+   Cl-             1.697e-01   1.209e-01    -0.770    -0.917    -0.147     18.47
+   HCl             1.582e-09   1.940e-09    -8.801    -8.712     0.089     (0)  
+H(0)          9.199e-39
+   H2              4.600e-39   4.826e-39   -38.337   -38.316     0.021     28.61
 K             3.173e-03
-   K+              3.140e-03   2.225e-03    -2.503    -2.653    -0.150      9.35
-   KSO4-           3.330e-05   2.476e-05    -4.478    -4.606    -0.129     34.51
+   K+              3.152e-03   2.233e-03    -2.501    -2.651    -0.150      9.35
+   KSO4-           2.180e-05   1.280e-05    -4.662    -4.893    -0.231     28.29
 Mg            1.652e-02
-   Mg+2            1.460e-02   4.958e-03    -1.836    -2.305    -0.469    -20.91
-   MgSO4           1.754e-03   1.841e-03    -2.756    -2.735     0.021      5.84
-   MgHCO3+         1.603e-04   1.146e-04    -3.795    -3.941    -0.146      5.72
-   MgCO3           9.329e-06   9.789e-06    -5.030    -5.009     0.021    -17.09
-   MgOH+           5.244e-07   3.997e-07    -6.280    -6.398    -0.118     (0)  
+   Mg+2            1.450e-02   4.926e-03    -1.839    -2.307    -0.469    -20.91
+   MgSO4           1.827e-03   2.012e-03    -2.738    -2.696     0.042     -0.83
+   MgHCO3+         1.592e-04   1.139e-04    -3.798    -3.944    -0.146      5.72
+   Mg(SO4)2-2      2.876e-05   1.033e-05    -4.541    -4.986    -0.445     44.98
+   MgCO3           8.913e-06   9.351e-06    -5.050    -5.029     0.021    -17.09
+   MgOH+           5.008e-07   3.817e-07    -6.300    -6.418    -0.118     (0)  
 Na            1.456e-01
    Na+             1.444e-01   1.077e-01    -0.841    -0.968    -0.127     -0.92
-   NaSO4-          1.149e-03   8.545e-04    -2.940    -3.068    -0.129     17.65
-   NaHCO3          1.140e-04   1.196e-04    -3.943    -3.922     0.021      1.80
-   NaCO3-          5.569e-06   4.147e-06    -5.254    -5.382    -0.128      0.35
-   NaOH            2.305e-18   2.419e-18   -17.637   -17.616     0.021     (0)  
-O(0)          0.000e+00
-   O2              0.000e+00   0.000e+00   -64.195   -64.174     0.021     30.40
-S(-2)         8.755e-21
-   HS-             6.935e-21   4.878e-21   -20.159   -20.312    -0.153     21.00
-   H2S             1.820e-21   1.910e-21   -20.740   -20.719     0.021     37.16
-   S-2             4.484e-26   1.316e-26   -25.348   -25.881    -0.533     (0)  
+   NaSO4-          1.121e-03   6.560e-04    -2.950    -3.183    -0.233     17.35
+   NaHCO3          1.274e-04   1.422e-04    -3.895    -3.847     0.048     28.00
+   NaOH            2.217e-18   2.326e-18   -17.654   -17.633     0.021     (0)  
+O(0)          3.372e-16
+   O2              1.686e-16   1.769e-16   -15.773   -15.752     0.021     30.40
+S(-2)         0.000e+00
+   HS-             0.000e+00   0.000e+00  -116.991  -117.144    -0.153     21.00
+   H2S             0.000e+00   0.000e+00  -117.555  -117.534     0.021     36.27
+   S-2             0.000e+00   0.000e+00  -122.198  -122.730    -0.532     (0)  
+   (H2S)2          0.000e+00   0.000e+00  -236.368  -236.347     0.021     30.09
 S(6)          8.777e-03
-   SO4-2           5.502e-03   1.584e-03    -2.259    -2.800    -0.541     16.12
-   MgSO4           1.754e-03   1.841e-03    -2.756    -2.735     0.021      5.84
-   NaSO4-          1.149e-03   8.545e-04    -2.940    -3.068    -0.129     17.65
-   CaSO4           3.381e-04   3.548e-04    -3.471    -3.450     0.021      7.50
-   KSO4-           3.330e-05   2.476e-05    -4.478    -4.606    -0.129     34.51
-   HSO4-           9.259e-09   6.895e-09    -8.033    -8.161    -0.128     40.66
-   CaHSO4+         1.402e-10   1.044e-10    -9.853    -9.981    -0.128     (0)  
+   SO4-2           5.416e-03   1.560e-03    -2.266    -2.807    -0.541     16.39
+   MgSO4           1.827e-03   2.012e-03    -2.738    -2.696     0.042     -0.83
+   NaSO4-          1.121e-03   6.560e-04    -2.950    -3.183    -0.233     17.35
+   CaSO4           3.335e-04   3.499e-04    -3.477    -3.456     0.021      7.50
+   Mg(SO4)2-2      2.876e-05   1.033e-05    -4.541    -4.986    -0.445     44.98
+   KSO4-           2.180e-05   1.280e-05    -4.662    -4.893    -0.231     28.29
+   HSO4-           9.484e-09   7.063e-09    -8.023    -8.151    -0.128     40.66
+   CaHSO4+         1.439e-10   1.071e-10    -9.842    -9.970    -0.128     (0)  
 Si            2.215e-05
-   H4SiO4          2.204e-05   2.313e-05    -4.657    -4.636     0.021     52.08
-   H3SiO4-         1.065e-07   7.615e-08    -6.973    -7.118    -0.146     28.38
-   H2SiO4-2        3.785e-13   1.157e-13   -12.422   -12.937    -0.515     (0)  
+   H4SiO4          2.205e-05   2.313e-05    -4.657    -4.636     0.021     52.08
+   H3SiO4-         1.024e-07   7.322e-08    -6.990    -7.135    -0.146     28.37
+   H2SiO4-2        3.497e-13   1.069e-13   -12.456   -12.971    -0.515     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
-  Anhydrite        -1.42     -5.70   -4.28  CaSO4
-  Aragonite        -0.25     -8.58   -8.34  CaCO3
-  Calcite          -0.10     -8.58   -8.48  CaCO3
-  CH4(g)          -20.32    -23.13   -2.80  CH4
+  Anhydrite        -1.43     -5.71   -4.28  CaSO4
+  Aragonite        -0.26     -8.60   -8.34  CaCO3
+  Arcanite         -6.23     -8.11   -1.88  K2SO4
+  Calcite          -0.12     -8.60   -8.48  CaCO3
+  CH4(g)         -117.15   -119.95   -2.80  CH4
   Chalcedony       -1.08     -4.63   -3.55  SiO2
-  Chrysotile       -4.30     27.91   32.20  Mg3Si2O5(OH)4
-  CO2(g)           -2.23     -3.70   -1.47  CO2
-  Dolomite          0.52    -16.57  -17.09  CaMg(CO3)2
-  Gypsum           -1.12     -5.71   -4.58  CaSO4:2H2O
-  H2(g)           -11.00    -14.11   -3.10  H2
+  Chrysotile       -4.41     27.79   32.20  Mg3Si2O5(OH)4
+  CO2(g)           -2.21     -3.68   -1.47  CO2
+  Dolomite          0.47    -16.61  -17.08  CaMg(CO3)2
+  Epsomite         -3.39     -5.13   -1.74  MgSO4:7H2O
+  Gypsum           -1.13     -5.71   -4.58  CaSO4:2H2O
+  H2(g)           -35.22    -38.32   -3.10  H2
   H2O(g)           -1.51     -0.00    1.50  H2O
-  H2S(g)          -19.67    -27.66   -7.99  H2S
+  H2S(g)         -116.54   -124.48   -7.94  H2S
   Halite           -3.46     -1.89    1.57  NaCl
-  O2(g)           -61.28    -64.17   -2.89  O2
+  Hexahydrite      -3.56     -5.13   -1.57  MgSO4:6H2O
+  Kieserite        -3.96     -5.12   -1.16  MgSO4:H2O
+  Mirabilite       -3.53     -4.77   -1.24  Na2SO4:10H2O
+  O2(g)           -12.86    -15.75   -2.89  O2
   Quartz           -0.65     -4.63   -3.98  SiO2
-  Sepiolite        -4.88     10.88   15.76  Mg2Si3O7.5OH:3H2O
-  Sepiolite(d)     -7.78     10.88   18.66  Mg2Si3O7.5OH:3H2O
+  Sepiolite        -4.95     10.81   15.76  Mg2Si3O7.5OH:3H2O
+  Sepiolite(d)     -7.85     10.81   18.66  Mg2Si3O7.5OH:3H2O
   SiO2(a)          -1.92     -4.63   -2.71  SiO2
-  Sulfur          -14.65     -9.76    4.88  S
+  Sulfur          -87.25    -82.37    4.88  S
   Sylvite          -4.47     -3.57    0.90  KCl
-  Talc             -2.75     18.65   21.40  Mg3Si4O10(OH)2
+  Talc             -2.86     18.54   21.40  Mg3Si4O10(OH)2
+  Thenardite       -4.44     -4.74   -0.30  Na2SO4
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -523,106 +540,109 @@ Using pure phase assemblage 1.
                                                       Moles in assemblage
 Phase               SI  log IAP  log K(T, P)   Initial       Final       Delta
 
-Calcite           0.00    -8.48     -8.48    1.000e+01   9.984e+00  -1.561e-02
-Dolomite          0.00   -17.09    -17.09    1.000e+01   1.001e+01   7.884e-03
+Calcite           0.00    -8.48     -8.48    1.000e+01   9.985e+00  -1.538e-02
+Dolomite          0.00   -17.08    -17.08    1.000e+01   1.001e+01   7.764e-03
 
 -----------------------------Solution composition------------------------------
 
 	Elements           Molality       Moles
 
-	C                 3.029e-03   3.029e-03
-	Ca                1.207e-02   1.207e-02
+	C                 3.056e-03   3.056e-03
+	Ca                1.196e-02   1.196e-02
 	Cl                1.697e-01   1.697e-01
 	K                 3.173e-03   3.173e-03
-	Mg                8.636e-03   8.636e-03
+	Mg                8.756e-03   8.756e-03
 	Na                1.456e-01   1.456e-01
 	S                 8.777e-03   8.777e-03
 	Si                2.215e-05   2.215e-05
 
 ----------------------------Description of solution----------------------------
 
-                                       pH  =   7.055      Charge balance
-                                       pe  =  -1.748      Adjusted to redox equilibrium
-      Specific Conductance (�S/cm,  25�C)  = 18465
-                          Density (g/cm�)  =   1.00533
+                                       pH  =   7.057      Charge balance
+                                       pe  =  10.649      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm,  25°C)  = 18495
+                          Density (g/cm³)  =   1.00533
                                Volume (L)  =   1.00583
+                        Viscosity (mPa s)  =   0.91039
                         Activity of water  =   0.994
-                 Ionic strength (mol/kgw)  =   2.091e-01
+                 Ionic strength (mol/kgw)  =   2.089e-01
                        Mass of water (kg)  =   1.000e+00
-                 Total alkalinity (eq/kg)  =   2.705e-03
-                       Total CO2 (mol/kg)  =   3.029e-03
-                         Temperature (�C)  =  25.00
+                 Total alkalinity (eq/kg)  =   2.723e-03
+                       Total CO2 (mol/kg)  =   3.056e-03
+                         Temperature (°C)  =  25.00
                   Electrical balance (eq)  =   2.390e-04
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.06
                                Iterations  =   5
                                   Total H  = 1.110131e+02
-                                  Total O  = 5.554912e+01
+                                  Total O  = 5.554920e+01
 
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm�/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
-   OH-             1.625e-07   1.143e-07    -6.789    -6.942    -0.153     -3.48
-   H+              1.106e-07   8.804e-08    -6.956    -7.055    -0.099      0.00
+   OH-             1.631e-07   1.147e-07    -6.788    -6.940    -0.153     -3.48
+   H+              1.102e-07   8.770e-08    -6.958    -7.057    -0.099      0.00
    H2O             5.551e+01   9.941e-01     1.744    -0.003     0.000     18.07
-C(-4)         2.937e-22
-   CH4             2.937e-22   3.082e-22   -21.532   -21.511     0.021     35.46
-C(4)          3.029e-03
-   HCO3-           2.395e-03   1.780e-03    -2.621    -2.749    -0.129     25.56
-   CO2             3.379e-04   3.545e-04    -3.471    -3.450     0.021     34.43
-   CaHCO3+         1.052e-04   7.934e-05    -3.978    -4.101    -0.123      9.88
-   NaHCO3          1.027e-04   1.078e-04    -3.988    -3.968     0.021      1.80
-   MgHCO3+         7.538e-05   5.390e-05    -4.123    -4.268    -0.146      5.72
-   CaCO3           5.303e-06   5.565e-06    -5.275    -5.255     0.021    -14.60
-   CO3-2           3.105e-06   9.484e-07    -5.508    -6.023    -0.515     -3.57
-   NaCO3-          2.553e-06   1.901e-06    -5.593    -5.721    -0.128      0.35
-   MgCO3           2.231e-06   2.341e-06    -5.651    -5.631     0.021    -17.09
-   (CO2)2          2.198e-09   2.307e-09    -8.658    -8.637     0.021     68.87
-Ca            1.207e-02
-   Ca+2            1.100e-02   3.493e-03    -1.959    -2.457    -0.498    -17.19
-   CaSO4           9.634e-04   1.011e-03    -3.016    -2.995     0.021      7.50
-   CaHCO3+         1.052e-04   7.934e-05    -3.978    -4.101    -0.123      9.88
-   CaCO3           5.303e-06   5.565e-06    -5.275    -5.255     0.021    -14.60
-   CaOH+           8.789e-09   6.545e-09    -8.056    -8.184    -0.128     (0)  
-   CaHSO4+         7.856e-10   5.850e-10    -9.105    -9.233    -0.128     (0)  
+C(-4)         0.000e+00
+   CH4             0.000e+00   0.000e+00  -120.722  -120.701     0.021     35.46
+C(4)          3.056e-03
+   HCO3-           2.405e-03   1.788e-03    -2.619    -2.748    -0.129     25.45
+   CO2             3.436e-04   3.547e-04    -3.464    -3.450     0.014     34.43
+   NaHCO3          1.152e-04   1.287e-04    -3.938    -3.890     0.048     28.00
+   CaHCO3+         1.048e-04   7.901e-05    -3.980    -4.102    -0.123      9.88
+   MgHCO3+         7.615e-05   5.445e-05    -4.118    -4.264    -0.146      5.72
+   CaCO3           5.302e-06   5.563e-06    -5.276    -5.255     0.021    -14.60
+   CO3-2           3.130e-06   9.562e-07    -5.505    -6.019    -0.515     -2.15
+   MgCO3           2.263e-06   2.375e-06    -5.645    -5.624     0.021    -17.09
+   (CO2)2          2.201e-09   2.309e-09    -8.657    -8.637     0.021     68.87
+Ca            1.196e-02
+   Ca+2            1.090e-02   3.463e-03    -1.962    -2.461    -0.498    -17.20
+   CaSO4           9.480e-04   9.947e-04    -3.023    -3.002     0.021      7.50
+   CaHCO3+         1.048e-04   7.901e-05    -3.980    -4.102    -0.123      9.88
+   CaCO3           5.302e-06   5.563e-06    -5.276    -5.255     0.021    -14.60
+   CaOH+           8.748e-09   6.515e-09    -8.058    -8.186    -0.128     (0)  
+   CaHSO4+         7.700e-10   5.734e-10    -9.113    -9.242    -0.128     (0)  
 Cl            1.697e-01
    Cl-             1.697e-01   1.209e-01    -0.770    -0.918    -0.147     18.47
-H(0)          3.281e-14
-   H2              1.641e-14   1.722e-14   -13.785   -13.764     0.021     28.61
+   HCl             2.976e-09   3.652e-09    -8.526    -8.437     0.089     (0)  
+H(0)          5.232e-39
+   H2              2.616e-39   2.745e-39   -38.582   -38.561     0.021     28.61
 K             3.173e-03
-   K+              3.139e-03   2.224e-03    -2.503    -2.653    -0.150      9.35
-   KSO4-           3.421e-05   2.543e-05    -4.466    -4.595    -0.129     34.51
-Mg            8.636e-03
-   Mg+2            7.618e-03   2.587e-03    -2.118    -2.587    -0.469    -20.91
-   MgSO4           9.408e-04   9.872e-04    -3.027    -3.006     0.021      5.84
-   MgHCO3+         7.538e-05   5.390e-05    -4.123    -4.268    -0.146      5.72
-   MgCO3           2.231e-06   2.341e-06    -5.651    -5.631     0.021    -17.09
-   MgOH+           1.392e-07   1.061e-07    -6.856    -6.974    -0.118     (0)  
+   K+              3.151e-03   2.232e-03    -2.502    -2.651    -0.150      9.35
+   KSO4-           2.258e-05   1.325e-05    -4.646    -4.878    -0.231     28.30
+Mg            8.756e-03
+   Mg+2            7.661e-03   2.602e-03    -2.116    -2.585    -0.469    -20.91
+   MgSO4           9.996e-04   1.101e-03    -3.000    -2.958     0.042     -0.83
+   MgHCO3+         7.615e-05   5.445e-05    -4.118    -4.264    -0.146      5.72
+   Mg(SO4)2-2      1.631e-05   5.855e-06    -4.788    -5.232    -0.445     44.98
+   MgCO3           2.263e-06   2.375e-06    -5.645    -5.624     0.021    -17.09
+   MgOH+           1.405e-07   1.071e-07    -6.852    -6.970    -0.118     (0)  
 Na            1.456e-01
    Na+             1.443e-01   1.076e-01    -0.841    -0.968    -0.127     -0.92
-   NaSO4-          1.181e-03   8.780e-04    -2.928    -3.056    -0.129     17.65
-   NaHCO3          1.027e-04   1.078e-04    -3.988    -3.968     0.021      1.80
-   NaCO3-          2.553e-06   1.901e-06    -5.593    -5.721    -0.128      0.35
-   NaOH            1.172e-18   1.230e-18   -17.931   -17.910     0.021     (0)  
-O(0)          0.000e+00
-   O2              0.000e+00   0.000e+00   -64.878   -64.857     0.021     30.40
-S(-2)         4.940e-19
-   HS-             3.259e-19   2.292e-19   -18.487   -18.640    -0.153     21.00
-   H2S             1.681e-19   1.764e-19   -18.774   -18.753     0.021     37.16
-   S-2             1.072e-24   3.145e-25   -23.970   -24.502    -0.533     (0)  
+   NaSO4-          1.162e-03   6.792e-04    -2.935    -3.168    -0.233     17.35
+   NaHCO3          1.152e-04   1.287e-04    -3.938    -3.890     0.048     28.00
+   NaOH            1.177e-18   1.235e-18   -17.929   -17.908     0.021     (0)  
+O(0)          1.042e-15
+   O2              5.211e-16   5.468e-16   -15.283   -15.262     0.021     30.40
+S(-2)         0.000e+00
+   HS-             0.000e+00   0.000e+00  -117.682  -117.834    -0.153     21.00
+   H2S             0.000e+00   0.000e+00  -117.971  -117.950     0.021     36.27
+   S-2             0.000e+00   0.000e+00  -123.163  -123.695    -0.533     (0)  
+   (H2S)2          0.000e+00   0.000e+00  -237.199  -237.178     0.021     30.09
 S(6)          8.777e-03
-   SO4-2           5.658e-03   1.628e-03    -2.247    -2.788    -0.541     16.12
-   NaSO4-          1.181e-03   8.780e-04    -2.928    -3.056    -0.129     17.65
-   CaSO4           9.634e-04   1.011e-03    -3.016    -2.995     0.021      7.50
-   MgSO4           9.408e-04   9.872e-04    -3.027    -3.006     0.021      5.84
-   KSO4-           3.421e-05   2.543e-05    -4.466    -4.595    -0.129     34.51
-   HSO4-           1.871e-08   1.393e-08    -7.728    -7.856    -0.128     40.66
-   CaHSO4+         7.856e-10   5.850e-10    -9.105    -9.233    -0.128     (0)  
+   SO4-2           5.613e-03   1.615e-03    -2.251    -2.792    -0.541     16.39
+   NaSO4-          1.162e-03   6.792e-04    -2.935    -3.168    -0.233     17.35
+   MgSO4           9.996e-04   1.101e-03    -3.000    -2.958     0.042     -0.83
+   CaSO4           9.480e-04   9.947e-04    -3.023    -3.002     0.021      7.50
+   KSO4-           2.258e-05   1.325e-05    -4.646    -4.878    -0.231     28.30
+   Mg(SO4)2-2      1.631e-05   5.855e-06    -4.788    -5.232    -0.445     44.98
+   HSO4-           1.849e-08   1.377e-08    -7.733    -7.861    -0.128     40.66
+   CaHSO4+         7.700e-10   5.734e-10    -9.113    -9.242    -0.128     (0)  
 Si            2.215e-05
    H4SiO4          2.209e-05   2.318e-05    -4.656    -4.635     0.021     52.08
-   H3SiO4-         5.430e-08   3.883e-08    -7.265    -7.411    -0.146     28.38
-   H2SiO4-2        9.822e-14   3.000e-14   -13.008   -13.523    -0.515     (0)  
+   H3SiO4-         5.450e-08   3.897e-08    -7.264    -7.409    -0.146     28.38
+   H2SiO4-2        9.894e-14   3.023e-14   -13.005   -13.520    -0.515     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
@@ -630,25 +650,31 @@ Si            2.215e-05
 
   Anhydrite        -0.97     -5.25   -4.28  CaSO4
   Aragonite        -0.14     -8.48   -8.34  CaCO3
+  Arcanite         -6.21     -8.09   -1.88  K2SO4
   Calcite           0.00     -8.48   -8.48  CaCO3
-  CH4(g)          -18.71    -21.51   -2.80  CH4
+  CH4(g)         -117.90   -120.70   -2.80  CH4
   Chalcedony       -1.08     -4.63   -3.55  SiO2
-  Chrysotile       -6.90     25.30   32.20  Mg3Si2O5(OH)4
+  Chrysotile       -6.89     25.32   32.20  Mg3Si2O5(OH)4
   CO2(g)           -1.98     -3.45   -1.47  CO2
-  Dolomite          0.00    -17.09  -17.09  CaMg(CO3)2
-  Gypsum           -0.67     -5.25   -4.58  CaSO4:2H2O
-  H2(g)           -10.66    -13.76   -3.10  H2
+  Dolomite          0.00    -17.08  -17.08  CaMg(CO3)2
+  Epsomite         -3.66     -5.39   -1.74  MgSO4:7H2O
+  Gypsum           -0.68     -5.26   -4.58  CaSO4:2H2O
+  H2(g)           -35.46    -38.56   -3.10  H2
   H2O(g)           -1.51     -0.00    1.50  H2O
-  H2S(g)          -17.70    -25.70   -7.99  H2S
+  H2S(g)         -116.96   -124.89   -7.94  H2S
   Halite           -3.46     -1.89    1.57  NaCl
-  O2(g)           -61.96    -64.86   -2.89  O2
+  Hexahydrite      -3.83     -5.39   -1.57  MgSO4:6H2O
+  Kieserite        -4.22     -5.38   -1.16  MgSO4:H2O
+  Mirabilite       -3.51     -4.75   -1.24  Na2SO4:10H2O
+  O2(g)           -12.37    -15.26   -2.89  O2
   Quartz           -0.65     -4.63   -3.98  SiO2
-  Sepiolite        -6.62      9.14   15.76  Mg2Si3O7.5OH:3H2O
-  Sepiolite(d)     -9.52      9.14   18.66  Mg2Si3O7.5OH:3H2O
+  Sepiolite        -6.60      9.16   15.76  Mg2Si3O7.5OH:3H2O
+  Sepiolite(d)     -9.50      9.16   18.66  Mg2Si3O7.5OH:3H2O
   SiO2(a)          -1.92     -4.63   -2.71  SiO2
-  Sulfur          -13.02     -8.14    4.88  S
+  Sulfur          -87.42    -82.54    4.88  S
   Sylvite          -4.47     -3.57    0.90  KCl
-  Talc             -5.36     16.04   21.40  Mg3Si4O10(OH)2
+  Talc             -5.34     16.06   21.40  Mg3Si4O10(OH)2
+  Thenardite       -4.43     -4.73   -0.30  Na2SO4
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -686,14 +712,14 @@ Using pure phase assemblage 2.
                                                       Moles in assemblage
 Phase               SI  log IAP  log K(T, P)   Initial       Final       Delta
 
-Calcite           0.00    -8.48     -8.48    1.000e+01   1.000e+01  -3.968e-05
+Calcite           0.00    -8.48     -8.48    1.000e+01   1.000e+01  -4.542e-05
 
 -----------------------------Solution composition------------------------------
 
 	Elements           Molality       Moles
 
-	C                 3.229e-03   3.229e-03
-	Ca                4.390e-03   4.390e-03
+	C                 3.252e-03   3.252e-03
+	Ca                4.396e-03   4.395e-03
 	Cl                1.697e-01   1.697e-01
 	K                 3.173e-03   3.173e-03
 	Mg                1.652e-02   1.652e-02
@@ -703,88 +729,91 @@ Calcite           0.00    -8.48     -8.48    1.000e+01   1.000e+01  -3.968e-05
 
 ----------------------------Description of solution----------------------------
 
-                                       pH  =   7.440      Charge balance
-                                       pe  =  -2.133      Adjusted to redox equilibrium
-      Specific Conductance (�S/cm,  25�C)  = 18387
-                          Density (g/cm�)  =   1.00525
-                               Volume (L)  =   1.00580
+                                       pH  =   7.437      Charge balance
+                                       pe  =  10.272      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm,  25°C)  = 18414
+                          Density (g/cm³)  =   1.00526
+                               Volume (L)  =   1.00579
+                        Viscosity (mPa s)  =   0.91136
                         Activity of water  =   0.994
-                 Ionic strength (mol/kgw)  =   2.089e-01
+                 Ionic strength (mol/kgw)  =   2.086e-01
                        Mass of water (kg)  =   1.000e+00
-                 Total alkalinity (eq/kg)  =   3.105e-03
-                       Total CO2 (mol/kg)  =   3.229e-03
-                         Temperature (�C)  =  25.00
+                 Total alkalinity (eq/kg)  =   3.116e-03
+                       Total CO2 (mol/kg)  =   3.252e-03
+                         Temperature (°C)  =  25.00
                   Electrical balance (eq)  =   2.390e-04
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.06
                                Iterations  =   3
                                   Total H  = 1.110131e+02
-                                  Total O  = 5.554972e+01
+                                  Total O  = 5.554979e+01
 
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm�/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
-   OH-             3.940e-07   2.771e-07    -6.405    -6.557    -0.153     -3.48
-   H+              4.562e-08   3.631e-08    -7.341    -7.440    -0.099      0.00
+   OH-             3.910e-07   2.751e-07    -6.408    -6.561    -0.153     -3.48
+   H+              4.596e-08   3.658e-08    -7.338    -7.437    -0.099      0.00
    H2O             5.551e+01   9.941e-01     1.744    -0.003     0.000     18.07
-C(-4)         1.385e-22
-   CH4             1.385e-22   1.454e-22   -21.858   -21.838     0.021     35.46
-C(4)          3.229e-03
-   HCO3-           2.715e-03   2.019e-03    -2.566    -2.695    -0.129     25.56
-   MgHCO3+         1.637e-04   1.171e-04    -3.786    -3.932    -0.146      5.72
-   CO2             1.580e-04   1.658e-04    -3.801    -3.780     0.021     34.43
-   NaHCO3          1.165e-04   1.222e-04    -3.934    -3.913     0.021      1.80
-   CaHCO3+         4.340e-05   3.272e-05    -4.363    -4.485    -0.123      9.88
-   MgCO3           1.175e-05   1.233e-05    -4.930    -4.909     0.021    -17.09
-   CO3-2           8.533e-06   2.607e-06    -5.069    -5.584    -0.515     -3.57
-   NaCO3-          7.018e-06   5.226e-06    -5.154    -5.282    -0.128      0.35
-   CaCO3           5.304e-06   5.565e-06    -5.275    -5.255     0.021    -14.60
-   (CO2)2          4.808e-10   5.045e-10    -9.318    -9.297     0.021     68.87
-Ca            4.390e-03
-   Ca+2            4.000e-03   1.271e-03    -2.398    -2.896    -0.498    -17.20
-   CaSO4           3.409e-04   3.577e-04    -3.467    -3.446     0.021      7.50
-   CaHCO3+         4.340e-05   3.272e-05    -4.363    -4.485    -0.123      9.88
-   CaCO3           5.304e-06   5.565e-06    -5.275    -5.255     0.021    -14.60
-   CaOH+           7.752e-09   5.773e-09    -8.111    -8.239    -0.128     (0)  
-   CaHSO4+         1.146e-10   8.537e-11    -9.941   -10.069    -0.128     (0)  
+C(-4)         0.000e+00
+   CH4             0.000e+00   0.000e+00  -121.070  -121.050     0.021     35.46
+C(4)          3.252e-03
+   HCO3-           2.727e-03   2.027e-03    -2.564    -2.693    -0.129     25.45
+   MgHCO3+         1.633e-04   1.168e-04    -3.787    -3.933    -0.146      5.72
+   CO2             1.625e-04   1.677e-04    -3.789    -3.775     0.014     34.43
+   NaHCO3          1.307e-04   1.460e-04    -3.884    -3.836     0.048     28.00
+   CaHCO3+         4.370e-05   3.296e-05    -4.359    -4.482    -0.123      9.88
+   MgCO3           1.164e-05   1.221e-05    -4.934    -4.913     0.021    -17.09
+   CO3-2           8.503e-06   2.599e-06    -5.070    -5.585    -0.515     -2.16
+   CaCO3           5.302e-06   5.563e-06    -5.276    -5.255     0.021    -14.60
+   (CO2)2          4.923e-10   5.165e-10    -9.308    -9.287     0.021     68.87
+Ca            4.396e-03
+   Ca+2            4.010e-03   1.274e-03    -2.397    -2.895    -0.498    -17.20
+   CaSO4           3.367e-04   3.532e-04    -3.473    -3.452     0.021      7.50
+   CaHCO3+         4.370e-05   3.296e-05    -4.359    -4.482    -0.123      9.88
+   CaCO3           5.302e-06   5.563e-06    -5.276    -5.255     0.021    -14.60
+   CaOH+           7.715e-09   5.746e-09    -8.113    -8.241    -0.128     (0)  
+   CaHSO4+         1.140e-10   8.493e-11    -9.943   -10.071    -0.128     (0)  
 Cl            1.697e-01
    Cl-             1.697e-01   1.209e-01    -0.770    -0.918    -0.147     18.47
-H(0)          3.289e-14
-   H2              1.644e-14   1.725e-14   -13.784   -13.763     0.021     28.61
+   HCl             1.242e-09   1.524e-09    -8.906    -8.817     0.089     (0)  
+H(0)          5.161e-39
+   H2              2.581e-39   2.708e-39   -38.588   -38.567     0.021     28.61
 K             3.173e-03
-   K+              3.140e-03   2.225e-03    -2.503    -2.653    -0.150      9.35
-   KSO4-           3.329e-05   2.475e-05    -4.478    -4.606    -0.129     34.51
+   K+              3.152e-03   2.233e-03    -2.501    -2.651    -0.150      9.35
+   KSO4-           2.179e-05   1.280e-05    -4.662    -4.893    -0.231     28.29
 Mg            1.652e-02
-   Mg+2            1.459e-02   4.956e-03    -1.836    -2.305    -0.469    -20.91
-   MgSO4           1.753e-03   1.839e-03    -2.756    -2.735     0.021      5.84
-   MgHCO3+         1.637e-04   1.171e-04    -3.786    -3.932    -0.146      5.72
-   MgCO3           1.175e-05   1.233e-05    -4.930    -4.909     0.021    -17.09
-   MgOH+           6.464e-07   4.927e-07    -6.189    -6.307    -0.118     (0)  
+   Mg+2            1.449e-02   4.924e-03    -1.839    -2.308    -0.469    -20.91
+   MgSO4           1.826e-03   2.010e-03    -2.739    -2.697     0.042     -0.83
+   MgHCO3+         1.633e-04   1.168e-04    -3.787    -3.933    -0.146      5.72
+   Mg(SO4)2-2      2.873e-05   1.032e-05    -4.542    -4.986    -0.445     44.98
+   MgCO3           1.164e-05   1.221e-05    -4.934    -4.913     0.021    -17.09
+   MgOH+           6.374e-07   4.858e-07    -6.196    -6.314    -0.118     (0)  
 Na            1.456e-01
-   Na+             1.444e-01   1.076e-01    -0.841    -0.968    -0.127     -0.92
-   NaSO4-          1.149e-03   8.541e-04    -2.940    -3.068    -0.129     17.65
-   NaHCO3          1.165e-04   1.222e-04    -3.934    -3.913     0.021      1.80
-   NaCO3-          7.018e-06   5.226e-06    -5.154    -5.282    -0.128      0.35
-   NaOH            2.843e-18   2.983e-18   -17.546   -17.525     0.021     (0)  
-O(0)          0.000e+00
-   O2              0.000e+00   0.000e+00   -64.880   -64.859     0.021     30.40
-S(-2)         1.599e-19
-   HS-             1.319e-19   9.275e-20   -18.880   -19.033    -0.153     21.00
-   H2S             2.806e-20   2.945e-20   -19.552   -19.531     0.021     37.16
-   S-2             1.052e-24   3.085e-25   -23.978   -24.511    -0.533     (0)  
+   Na+             1.444e-01   1.077e-01    -0.841    -0.968    -0.127     -0.92
+   NaSO4-          1.121e-03   6.558e-04    -2.950    -3.183    -0.233     17.35
+   NaHCO3          1.307e-04   1.460e-04    -3.884    -3.836     0.048     28.00
+   NaOH            2.823e-18   2.962e-18   -17.549   -17.528     0.021     (0)  
+O(0)          1.071e-15
+   O2              5.356e-16   5.619e-16   -15.271   -15.250     0.021     30.40
+S(-2)         0.000e+00
+   HS-             0.000e+00   0.000e+00  -118.101  -118.253    -0.153     21.00
+   H2S             0.000e+00   0.000e+00  -118.769  -118.748     0.021     36.27
+   S-2             0.000e+00   0.000e+00  -123.202  -123.734    -0.532     (0)  
+   (H2S)2          0.000e+00   0.000e+00  -238.796  -238.775     0.021     30.09
 S(6)          8.777e-03
-   SO4-2           5.501e-03   1.583e-03    -2.260    -2.800    -0.541     16.12
-   MgSO4           1.753e-03   1.839e-03    -2.756    -2.735     0.021      5.84
-   NaSO4-          1.149e-03   8.541e-04    -2.940    -3.068    -0.129     17.65
-   CaSO4           3.409e-04   3.577e-04    -3.467    -3.446     0.021      7.50
-   KSO4-           3.329e-05   2.475e-05    -4.478    -4.606    -0.129     34.51
-   HSO4-           7.505e-09   5.589e-09    -8.125    -8.253    -0.128     40.66
-   CaHSO4+         1.146e-10   8.537e-11    -9.941   -10.069    -0.128     (0)  
+   SO4-2           5.415e-03   1.559e-03    -2.266    -2.807    -0.541     16.39
+   MgSO4           1.826e-03   2.010e-03    -2.739    -2.697     0.042     -0.83
+   NaSO4-          1.121e-03   6.558e-04    -2.950    -3.183    -0.233     17.35
+   CaSO4           3.367e-04   3.532e-04    -3.473    -3.452     0.021      7.50
+   Mg(SO4)2-2      2.873e-05   1.032e-05    -4.542    -4.986    -0.445     44.98
+   KSO4-           2.179e-05   1.280e-05    -4.662    -4.893    -0.231     28.29
+   HSO4-           7.445e-09   5.545e-09    -8.128    -8.256    -0.128     40.66
+   CaHSO4+         1.140e-10   8.493e-11    -9.943   -10.071    -0.128     (0)  
 Si            2.215e-05
    H4SiO4          2.202e-05   2.310e-05    -4.657    -4.636     0.021     52.08
-   H3SiO4-         1.312e-07   9.381e-08    -6.882    -7.028    -0.146     28.37
-   H2SiO4-2        5.752e-13   1.757e-13   -12.240   -12.755    -0.515     (0)  
+   H3SiO4-         1.302e-07   9.311e-08    -6.885    -7.031    -0.146     28.37
+   H2SiO4-2        5.664e-13   1.732e-13   -12.247   -12.762    -0.515     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
@@ -792,25 +821,31 @@ Si            2.215e-05
 
   Anhydrite        -1.42     -5.70   -4.28  CaSO4
   Aragonite        -0.14     -8.48   -8.34  CaCO3
+  Arcanite         -6.23     -8.11   -1.88  K2SO4
   Calcite           0.00     -8.48   -8.48  CaCO3
-  CH4(g)          -19.04    -21.84   -2.80  CH4
+  CH4(g)         -118.25   -121.05   -2.80  CH4
   Chalcedony       -1.08     -4.63   -3.55  SiO2
-  Chrysotile       -3.75     28.45   32.20  Mg3Si2O5(OH)4
+  Chrysotile       -3.78     28.42   32.20  Mg3Si2O5(OH)4
   CO2(g)           -2.31     -3.78   -1.47  CO2
-  Dolomite          0.72    -16.37  -17.09  CaMg(CO3)2
-  Gypsum           -1.12     -5.70   -4.58  CaSO4:2H2O
-  H2(g)           -10.66    -13.76   -3.10  H2
+  Dolomite          0.71    -16.37  -17.08  CaMg(CO3)2
+  Epsomite         -3.39     -5.13   -1.74  MgSO4:7H2O
+  Gypsum           -1.12     -5.71   -4.58  CaSO4:2H2O
+  H2(g)           -35.47    -38.57   -3.10  H2
   H2O(g)           -1.51     -0.00    1.50  H2O
-  H2S(g)          -18.48    -26.47   -7.99  H2S
+  H2S(g)         -117.75   -125.69   -7.94  H2S
   Halite           -3.46     -1.89    1.57  NaCl
-  O2(g)           -61.97    -64.86   -2.89  O2
+  Hexahydrite      -3.56     -5.13   -1.57  MgSO4:6H2O
+  Kieserite        -3.96     -5.12   -1.16  MgSO4:H2O
+  Mirabilite       -3.53     -4.77   -1.24  Na2SO4:10H2O
+  O2(g)           -12.36    -15.25   -2.89  O2
   Quartz           -0.65     -4.63   -3.98  SiO2
-  Sepiolite        -4.52     11.24   15.76  Mg2Si3O7.5OH:3H2O
-  Sepiolite(d)     -7.42     11.24   18.66  Mg2Si3O7.5OH:3H2O
+  Sepiolite        -4.54     11.22   15.76  Mg2Si3O7.5OH:3H2O
+  Sepiolite(d)     -7.44     11.22   18.66  Mg2Si3O7.5OH:3H2O
   SiO2(a)          -1.92     -4.63   -2.71  SiO2
-  Sulfur          -13.80     -8.92    4.88  S
+  Sulfur          -88.21    -83.33    4.88  S
   Sylvite          -4.47     -3.57    0.90  KCl
-  Talc             -2.21     19.19   21.40  Mg3Si4O10(OH)2
+  Talc             -2.24     19.16   21.40  Mg3Si4O10(OH)2
+  Thenardite       -4.44     -4.74   -0.30  Na2SO4
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -823,7 +858,3 @@ End of simulation.
 Reading input data for simulation 6.
 ------------------------------------
 
--------------------------------
-End of Run after 0.017 Seconds.
--------------------------------
-
diff --git a/ex4.out b/ex4.out
index 31ac9193..e14c097e 100644
--- a/ex4.out
+++ b/ex4.out
@@ -68,15 +68,16 @@ Initial solution 1.	Precipitation from Central Oklahoma
 
                                        pH  =   4.500    
                                        pe  =   4.000    
-      Specific Conductance (�S/cm,  25�C)  = 17
-                          Density (g/cm�)  =   0.99705
+      Specific Conductance (µS/cm,  25°C)  = 17
+                          Density (g/cm³)  =   0.99705
                                Volume (L)  =   1.00297
+                        Viscosity (mPa s)  =   0.89009
                         Activity of water  =   1.000
                  Ionic strength (mol/kgw)  =   8.839e-05
                        Mass of water (kg)  =   1.000e+00
                  Total alkalinity (eq/kg)  =  -3.185e-05
                        Total CO2 (mol/kg)  =   1.091e-05
-                         Temperature (�C)  =  25.00
+                         Temperature (°C)  =  25.00
                   Electrical balance (eq)  =   2.581e-05
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  20.29
                                Iterations  =   3
@@ -92,22 +93,21 @@ Initial solution 1.	Precipitation from Central Oklahoma
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm�/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
    H+              3.196e-05   3.162e-05    -4.495    -4.500    -0.005      0.00
    OH-             3.236e-10   3.201e-10    -9.490    -9.495    -0.005     -4.13
    H2O             5.551e+01   1.000e+00     1.744    -0.000     0.000     18.07
 C(4)          1.091e-05
    CO2             1.076e-05   1.076e-05    -4.968    -4.968     0.000     34.43
-   HCO3-           1.530e-07   1.513e-07    -6.815    -6.820    -0.005     24.66
+   HCO3-           1.530e-07   1.513e-07    -6.815    -6.820    -0.005     24.52
    CaHCO3+         1.787e-11   1.767e-11   -10.748   -10.753    -0.005      9.65
-   MgHCO3+         3.023e-12   2.990e-12   -11.520   -11.524    -0.005      5.46
+   MgHCO3+         3.022e-12   2.989e-12   -11.520   -11.524    -0.005      5.46
    (CO2)2          2.125e-12   2.125e-12   -11.673   -11.673     0.000     68.87
-   NaHCO3          5.163e-13   5.163e-13   -12.287   -12.287     0.000      1.80
-   CO3-2           2.344e-13   2.244e-13   -12.630   -12.649    -0.019     -5.36
+   NaHCO3          6.138e-13   6.138e-13   -12.212   -12.212     0.000     28.00
+   CO3-2           2.344e-13   2.244e-13   -12.630   -12.649    -0.019     -4.16
    CaCO3           3.451e-15   3.451e-15   -14.462   -14.462     0.000    -14.60
-   MgCO3           3.617e-16   3.617e-16   -15.442   -15.442     0.000    -17.09
-   NaCO3-          2.563e-17   2.535e-17   -16.591   -16.596    -0.005     -1.05
+   MgCO3           3.616e-16   3.616e-16   -15.442   -15.442     0.000    -17.09
 Ca            9.581e-06
    Ca+2            9.560e-06   9.153e-06    -5.020    -5.038    -0.019    -18.22
    CaSO4           2.098e-08   2.098e-08    -7.678    -7.678     0.000      7.50
@@ -117,40 +117,42 @@ Ca            9.581e-06
    CaCO3           3.451e-15   3.451e-15   -14.462   -14.462     0.000    -14.60
 Cl            6.657e-06
    Cl-             6.657e-06   6.584e-06    -5.177    -5.181    -0.005     18.05
+   HCl             7.172e-11   7.173e-11   -10.144   -10.144     0.000     (0)  
 H(0)          1.416e-20
    H2              7.079e-21   7.079e-21   -20.150   -20.150     0.000     28.61
 K             9.207e-07
    K+              9.206e-07   9.106e-07    -6.036    -6.041    -0.005      8.99
-   KSO4-           8.338e-11   8.248e-11   -10.079   -10.084    -0.005     34.08
+   KSO4-           4.362e-11   4.314e-11   -10.360   -10.365    -0.005     15.81
 Mg            1.769e-06
-   Mg+2            1.764e-06   1.689e-06    -5.754    -5.772    -0.019    -21.90
-   MgSO4           5.103e-09   5.103e-09    -8.292    -8.292     0.000      5.84
-   MgHCO3+         3.023e-12   2.990e-12   -11.520   -11.524    -0.005      5.46
-   MgOH+           1.960e-13   1.939e-13   -12.708   -12.712    -0.005     (0)  
-   MgCO3           3.617e-16   3.617e-16   -15.442   -15.442     0.000    -17.09
+   Mg+2            1.763e-06   1.688e-06    -5.754    -5.773    -0.019    -21.90
+   MgSO4           5.697e-09   5.697e-09    -8.244    -8.244     0.000     -0.83
+   MgHCO3+         3.022e-12   2.989e-12   -11.520   -11.524    -0.005      5.46
+   Mg(SO4)2-2      2.526e-13   2.419e-13   -12.598   -12.616    -0.019     31.70
+   MgOH+           1.959e-13   1.938e-13   -12.708   -12.713    -0.005     (0)  
+   MgCO3           3.616e-16   3.616e-16   -15.442   -15.442     0.000    -17.09
 N(-3)         1.485e-05
    NH4+            1.485e-05   1.469e-05    -4.828    -4.833    -0.005     17.94
-   NH4SO4-         2.465e-09   2.439e-09    -8.608    -8.613    -0.005     37.59
+   NH4SO4-         2.465e-09   2.439e-09    -8.608    -8.613    -0.005     38.17
    NH3             2.646e-10   2.646e-10    -9.577    -9.577     0.000     24.42
 N(5)          1.692e-05
    NO3-            1.692e-05   1.674e-05    -4.772    -4.776    -0.005     29.47
 Na            6.133e-06
    Na+             6.133e-06   6.066e-06    -5.212    -5.217    -0.005     -1.51
-   NaSO4-          3.962e-10   3.919e-10    -9.402    -9.407    -0.005     13.56
-   NaHCO3          5.163e-13   5.163e-13   -12.287   -12.287     0.000      1.80
-   NaCO3-          2.563e-17   2.535e-17   -16.591   -16.596    -0.005     -1.05
+   NaSO4-          3.089e-10   3.055e-10    -9.510    -9.515    -0.005     14.46
+   NaHCO3          6.138e-13   6.138e-13   -12.212   -12.212     0.000     28.00
    NaOH            1.942e-25   1.942e-25   -24.712   -24.712     0.000     (0)  
 O(0)          0.000e+00
    O2              0.000e+00   0.000e+00   -52.080   -52.080     0.000     30.40
 S(6)          1.353e-05
-   SO4-2           1.346e-05   1.289e-05    -4.871    -4.890    -0.019     14.43
+   SO4-2           1.346e-05   1.289e-05    -4.871    -4.890    -0.019     14.70
    HSO4-           4.007e-08   3.963e-08    -7.397    -7.402    -0.005     40.26
    CaSO4           2.098e-08   2.098e-08    -7.678    -7.678     0.000      7.50
-   MgSO4           5.103e-09   5.103e-09    -8.292    -8.292     0.000      5.84
-   NH4SO4-         2.465e-09   2.439e-09    -8.608    -8.613    -0.005     37.59
-   NaSO4-          3.962e-10   3.919e-10    -9.402    -9.407    -0.005     13.56
-   KSO4-           8.338e-11   8.248e-11   -10.079   -10.084    -0.005     34.08
+   MgSO4           5.697e-09   5.697e-09    -8.244    -8.244     0.000     -0.83
+   NH4SO4-         2.465e-09   2.439e-09    -8.608    -8.613    -0.005     38.17
+   NaSO4-          3.089e-10   3.055e-10    -9.510    -9.515    -0.005     14.46
+   KSO4-           4.362e-11   4.314e-11   -10.360   -10.365    -0.005     15.81
    CaHSO4+         4.409e-12   4.361e-12   -11.356   -11.360    -0.005     (0)  
+   Mg(SO4)2-2      2.526e-13   2.419e-13   -12.598   -12.616    -0.019     31.70
 
 ------------------------------Saturation indices-------------------------------
 
@@ -158,16 +160,22 @@ S(6)          1.353e-05
 
   Anhydrite        -5.65     -9.93   -4.28  CaSO4
   Aragonite        -9.35    -17.69   -8.34  CaCO3
+  Arcanite        -15.09    -16.97   -1.88  K2SO4
   Calcite          -9.21    -17.69   -8.48  CaCO3
   CO2(g)           -3.50     -4.97   -1.47  CO2	 Pressure   0.0 atm, phi 1.000
-  Dolomite        -19.02    -36.11  -17.09  CaMg(CO3)2
+  Dolomite        -19.02    -36.11  -17.08  CaMg(CO3)2
+  Epsomite         -8.92    -10.66   -1.74  MgSO4:7H2O
   Gypsum           -5.35     -9.93   -4.58  CaSO4:2H2O
   H2(g)           -17.05    -20.15   -3.10  H2
   H2O(g)           -1.50     -0.00    1.50  H2O
   Halite          -11.97    -10.40    1.57  NaCl
+  Hexahydrite      -9.10    -10.66   -1.57  MgSO4:6H2O
+  Kieserite        -9.50    -10.66   -1.16  MgSO4:H2O
+  Mirabilite      -14.08    -15.32   -1.24  Na2SO4:10H2O
   NH3(g)          -11.37     -9.58    1.80  NH3
   O2(g)           -49.19    -52.08   -2.89  O2
   Sylvite         -12.12    -11.22    0.90  KCl
+  Thenardite      -15.02    -15.32   -0.30  Na2SO4
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -212,15 +220,16 @@ Reaction 1.
 
                                        pH  =   3.148      Charge balance
                                        pe  =  16.529      Adjusted to redox equilibrium
-      Specific Conductance (�S/cm,  25�C)  = 345
-                          Density (g/cm�)  =   0.99709
+      Specific Conductance (µS/cm,  25°C)  = 345
+                          Density (g/cm³)  =   0.99709
                                Volume (L)  =   0.05017
+                        Viscosity (mPa s)  =   0.89045
                         Activity of water  =   1.000
-                 Ionic strength (mol/kgw)  =   1.531e-03
+                 Ionic strength (mol/kgw)  =   1.530e-03
                        Mass of water (kg)  =   5.002e-02
                  Total alkalinity (eq/kg)  =  -7.555e-04
                        Total CO2 (mol/kg)  =   2.182e-04
-                         Temperature (�C)  =  25.00
+                         Temperature (°C)  =  25.00
                   Electrical balance (eq)  =   2.581e-05
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  24.28
                                Iterations  =  32
@@ -230,7 +239,7 @@ Reaction 1.
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm�/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
    H+              7.406e-04   7.107e-04    -3.130    -3.148    -0.018      0.00
    OH-             1.488e-11   1.424e-11   -10.827   -10.846    -0.019     -4.10
@@ -239,38 +248,39 @@ C(-4)         0.000e+00
    CH4             0.000e+00   0.000e+00  -136.694  -136.693     0.000     35.46
 C(4)          2.182e-04
    CO2             2.180e-04   2.181e-04    -3.661    -3.661     0.000     34.43
-   HCO3-           1.425e-07   1.365e-07    -6.846    -6.865    -0.019     24.69
-   (CO2)2          8.730e-10   8.733e-10    -9.059    -9.059     0.000     68.87
+   HCO3-           1.425e-07   1.365e-07    -6.846    -6.865    -0.019     24.56
+   (CO2)2          8.728e-10   8.731e-10    -9.059    -9.059     0.000     68.87
    CaHCO3+         2.842e-10   2.723e-10    -9.546    -9.565    -0.019      9.68
-   MgHCO3+         4.776e-11   4.572e-11   -10.321   -10.340    -0.019      5.48
-   NaHCO3          9.001e-12   9.004e-12   -11.046   -11.046     0.000      1.80
-   CO3-2           1.070e-14   9.007e-15   -13.971   -14.045    -0.075     -5.24
+   MgHCO3+         4.754e-11   4.551e-11   -10.323   -10.342    -0.019      5.48
+   NaHCO3          1.070e-11   1.071e-11   -10.971   -10.970     0.000     28.00
+   CO3-2           1.070e-14   9.007e-15   -13.971   -14.045    -0.075     -4.04
    CaCO3           2.365e-15   2.366e-15   -14.626   -14.626     0.000    -14.60
-   MgCO3           2.460e-16   2.460e-16   -15.609   -15.609     0.000    -17.09
-   NaCO3-          2.055e-17   1.967e-17   -16.687   -16.706    -0.019     -1.02
+   MgCO3           2.448e-16   2.449e-16   -15.611   -15.611     0.000    -17.09
 Ca            1.916e-04
    Ca+2            1.857e-04   1.564e-04    -3.731    -3.806    -0.075    -18.12
-   CaSO4           5.802e-06   5.804e-06    -5.236    -5.236     0.000      7.50
-   CaHSO4+         2.832e-08   2.711e-08    -7.548    -7.567    -0.019     (0)  
+   CaSO4           5.800e-06   5.802e-06    -5.237    -5.236     0.000      7.50
+   CaHSO4+         2.831e-08   2.710e-08    -7.548    -7.567    -0.019     (0)  
    CaHCO3+         2.842e-10   2.723e-10    -9.546    -9.565    -0.019      9.68
    CaOH+           3.814e-14   3.651e-14   -13.419   -13.438    -0.019     (0)  
    CaCO3           2.365e-15   2.366e-15   -14.626   -14.626     0.000    -14.60
 Cl            1.331e-04
    Cl-             1.331e-04   1.274e-04    -3.876    -3.895    -0.019     18.08
+   HCl             3.113e-08   3.118e-08    -7.507    -7.506     0.001     (0)  
 H(0)          0.000e+00
    H2              0.000e+00   0.000e+00   -42.506   -42.506     0.000     28.61
 K             1.841e-05
-   K+              1.838e-05   1.759e-05    -4.736    -4.755    -0.019      9.02
-   KSO4-           2.693e-08   2.580e-08    -7.570    -7.588    -0.019     34.11
+   K+              1.839e-05   1.760e-05    -4.735    -4.754    -0.019      9.02
+   KSO4-           1.413e-08   1.350e-08    -7.850    -7.870    -0.020     18.61
 Mg            3.536e-05
-   Mg+2            3.396e-05   2.863e-05    -4.469    -4.543    -0.074    -21.80
-   MgSO4           1.400e-06   1.401e-06    -5.854    -5.854     0.000      5.84
-   MgHCO3+         4.776e-11   4.572e-11   -10.321   -10.340    -0.019      5.48
-   MgOH+           1.526e-13   1.462e-13   -12.817   -12.835    -0.018     (0)  
-   MgCO3           2.460e-16   2.460e-16   -15.609   -15.609     0.000    -17.09
+   Mg+2            3.380e-05   2.849e-05    -4.471    -4.545    -0.074    -21.80
+   MgSO4           1.556e-06   1.557e-06    -5.808    -5.808     0.000     -0.83
+   Mg(SO4)2-2      1.266e-09   1.070e-09    -8.898    -8.971    -0.073     35.55
+   MgHCO3+         4.754e-11   4.551e-11   -10.323   -10.342    -0.019      5.48
+   MgOH+           1.519e-13   1.456e-13   -12.819   -12.837    -0.018     (0)  
+   MgCO3           2.448e-16   2.449e-16   -15.611   -15.611     0.000    -17.09
 N(-3)         0.000e+00
    NH4+            0.000e+00   0.000e+00   -48.437   -48.457    -0.019     17.97
-   NH4SO4-         0.000e+00   0.000e+00   -51.008   -51.027    -0.019     37.62
+   NH4SO4-         0.000e+00   0.000e+00   -51.008   -51.027    -0.019     38.20
    NH3             0.000e+00   0.000e+00   -54.553   -54.553     0.000     24.42
 N(0)          4.751e-04
    N2              2.375e-04   2.376e-04    -3.624    -3.624     0.000     29.29
@@ -280,25 +290,26 @@ N(5)          1.601e-04
    NO3-            1.601e-04   1.532e-04    -3.796    -3.815    -0.019     29.50
 Na            1.226e-04
    Na+             1.225e-04   1.173e-04    -3.912    -3.931    -0.019     -1.47
-   NaSO4-          1.281e-07   1.227e-07    -6.892    -6.911    -0.019     13.80
-   NaHCO3          9.001e-12   9.004e-12   -11.046   -11.046     0.000      1.80
-   NaCO3-          2.055e-17   1.967e-17   -16.687   -16.706    -0.019     -1.02
-   NaOH            1.670e-25   1.670e-25   -24.777   -24.777     0.000     (0)  
+   NaSO4-          1.001e-07   9.563e-08    -6.999    -7.019    -0.020     14.56
+   NaHCO3          1.070e-11   1.071e-11   -10.971   -10.970     0.000     28.00
+   NaOH            1.670e-25   1.671e-25   -24.777   -24.777     0.000     (0)  
 O(0)          8.552e-08
    O2              4.276e-08   4.277e-08    -7.369    -7.369     0.000     30.40
 S(-2)         0.000e+00
-   H2S             0.000e+00   0.000e+00  -126.808  -126.808     0.000     37.16
+   H2S             0.000e+00   0.000e+00  -126.808  -126.808     0.000     36.27
    HS-             0.000e+00   0.000e+00  -130.582  -130.601    -0.019     20.61
    S-2             0.000e+00   0.000e+00  -140.296  -140.371    -0.075     (0)  
+   (H2S)2          0.000e+00   0.000e+00  -254.894  -254.894     0.000     30.09
 S(6)          2.706e-04
-   SO4-2           2.481e-04   2.087e-04    -3.605    -3.680    -0.075     14.54
-   HSO4-           1.507e-05   1.442e-05    -4.822    -4.841    -0.019     40.28
-   CaSO4           5.802e-06   5.804e-06    -5.236    -5.236     0.000      7.50
-   MgSO4           1.400e-06   1.401e-06    -5.854    -5.854     0.000      5.84
-   NaSO4-          1.281e-07   1.227e-07    -6.892    -6.911    -0.019     13.80
-   CaHSO4+         2.832e-08   2.711e-08    -7.548    -7.567    -0.019     (0)  
-   KSO4-           2.693e-08   2.580e-08    -7.570    -7.588    -0.019     34.11
-   NH4SO4-         0.000e+00   0.000e+00   -51.008   -51.027    -0.019     37.62
+   SO4-2           2.480e-04   2.086e-04    -3.606    -3.681    -0.075     14.82
+   HSO4-           1.506e-05   1.442e-05    -4.822    -4.841    -0.019     40.28
+   CaSO4           5.800e-06   5.802e-06    -5.237    -5.236     0.000      7.50
+   MgSO4           1.556e-06   1.557e-06    -5.808    -5.808     0.000     -0.83
+   NaSO4-          1.001e-07   9.563e-08    -6.999    -7.019    -0.020     14.56
+   CaHSO4+         2.831e-08   2.710e-08    -7.548    -7.567    -0.019     (0)  
+   KSO4-           1.413e-08   1.350e-08    -7.850    -7.870    -0.020     18.61
+   Mg(SO4)2-2      1.266e-09   1.070e-09    -8.898    -8.971    -0.073     35.55
+   NH4SO4-         0.000e+00   0.000e+00   -51.008   -51.027    -0.019     38.20
 
 ------------------------------Saturation indices-------------------------------
 
@@ -306,20 +317,26 @@ S(6)          2.706e-04
 
   Anhydrite        -3.21     -7.49   -4.28  CaSO4
   Aragonite        -9.52    -17.85   -8.34  CaCO3
+  Arcanite        -11.31    -13.19   -1.88  K2SO4
   Calcite          -9.37    -17.85   -8.48  CaCO3
   CH4(g)         -133.89   -136.69   -2.80  CH4
   CO2(g)           -2.19     -3.66   -1.47  CO2
-  Dolomite        -19.35    -36.44  -17.09  CaMg(CO3)2
+  Dolomite        -19.36    -36.44  -17.08  CaMg(CO3)2
+  Epsomite         -6.49     -8.23   -1.74  MgSO4:7H2O
   Gypsum           -2.90     -7.49   -4.58  CaSO4:2H2O
   H2(g)           -39.40    -42.51   -3.10  H2
   H2O(g)           -1.50     -0.00    1.50  H2O
-  H2S(g)         -125.76   -133.75   -7.99  H2S
+  H2S(g)         -125.81   -133.75   -7.94  H2S
   Halite           -9.40     -7.83    1.57  NaCl
+  Hexahydrite      -6.66     -8.23   -1.57  MgSO4:6H2O
+  Kieserite        -7.06     -8.23   -1.16  MgSO4:H2O
+  Mirabilite      -10.30    -11.54   -1.24  Na2SO4:10H2O
   N2(g)            -0.45     -3.62   -3.18  N2
   NH3(g)          -56.35    -54.55    1.80  NH3
   O2(g)            -4.48     -7.37   -2.89  O2
   Sulfur          -92.33    -87.45    4.88  S
   Sylvite          -9.55     -8.65    0.90  KCl
+  Thenardite      -11.24    -11.54   -0.30  Na2SO4
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -372,15 +389,16 @@ Mixture 1.
 
                                        pH  =   3.148      Charge balance
                                        pe  =  16.529      Adjusted to redox equilibrium
-      Specific Conductance (�S/cm,  25�C)  = 345
-                          Density (g/cm�)  =   0.99709
+      Specific Conductance (µS/cm,  25°C)  = 345
+                          Density (g/cm³)  =   0.99709
                                Volume (L)  =   1.00332
+                        Viscosity (mPa s)  =   0.89045
                         Activity of water  =   1.000
-                 Ionic strength (mol/kgw)  =   1.531e-03
+                 Ionic strength (mol/kgw)  =   1.530e-03
                        Mass of water (kg)  =   1.000e+00
                  Total alkalinity (eq/kg)  =  -7.555e-04
                        Total CO2 (mol/kg)  =   2.182e-04
-                         Temperature (�C)  =  25.00
+                         Temperature (°C)  =  25.00
                   Electrical balance (eq)  =   5.162e-04
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  24.28
                                Iterations  =   0
@@ -390,7 +408,7 @@ Mixture 1.
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm�/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
    H+              7.406e-04   7.107e-04    -3.130    -3.148    -0.018      0.00
    OH-             1.488e-11   1.424e-11   -10.827   -10.846    -0.019     -4.10
@@ -399,38 +417,39 @@ C(-4)         0.000e+00
    CH4             0.000e+00   0.000e+00  -136.694  -136.693     0.000     35.46
 C(4)          2.182e-04
    CO2             2.180e-04   2.181e-04    -3.661    -3.661     0.000     34.43
-   HCO3-           1.425e-07   1.365e-07    -6.846    -6.865    -0.019     24.69
-   (CO2)2          8.730e-10   8.733e-10    -9.059    -9.059     0.000     68.87
+   HCO3-           1.425e-07   1.365e-07    -6.846    -6.865    -0.019     24.56
+   (CO2)2          8.728e-10   8.731e-10    -9.059    -9.059     0.000     68.87
    CaHCO3+         2.842e-10   2.723e-10    -9.546    -9.565    -0.019      9.68
-   MgHCO3+         4.776e-11   4.572e-11   -10.321   -10.340    -0.019      5.48
-   NaHCO3          9.001e-12   9.004e-12   -11.046   -11.046     0.000      1.80
-   CO3-2           1.070e-14   9.007e-15   -13.971   -14.045    -0.075     -5.24
+   MgHCO3+         4.754e-11   4.551e-11   -10.323   -10.342    -0.019      5.48
+   NaHCO3          1.070e-11   1.071e-11   -10.971   -10.970     0.000     28.00
+   CO3-2           1.070e-14   9.007e-15   -13.971   -14.045    -0.075     -4.04
    CaCO3           2.365e-15   2.366e-15   -14.626   -14.626     0.000    -14.60
-   MgCO3           2.460e-16   2.460e-16   -15.609   -15.609     0.000    -17.09
-   NaCO3-          2.055e-17   1.967e-17   -16.687   -16.706    -0.019     -1.02
+   MgCO3           2.448e-16   2.449e-16   -15.611   -15.611     0.000    -17.09
 Ca            1.916e-04
    Ca+2            1.857e-04   1.564e-04    -3.731    -3.806    -0.075    -18.12
-   CaSO4           5.802e-06   5.804e-06    -5.236    -5.236     0.000      7.50
-   CaHSO4+         2.832e-08   2.711e-08    -7.548    -7.567    -0.019     (0)  
+   CaSO4           5.800e-06   5.802e-06    -5.237    -5.236     0.000      7.50
+   CaHSO4+         2.831e-08   2.710e-08    -7.548    -7.567    -0.019     (0)  
    CaHCO3+         2.842e-10   2.723e-10    -9.546    -9.565    -0.019      9.68
    CaOH+           3.814e-14   3.651e-14   -13.419   -13.438    -0.019     (0)  
    CaCO3           2.365e-15   2.366e-15   -14.626   -14.626     0.000    -14.60
 Cl            1.331e-04
    Cl-             1.331e-04   1.274e-04    -3.876    -3.895    -0.019     18.08
+   HCl             3.113e-08   3.118e-08    -7.507    -7.506     0.001     (0)  
 H(0)          0.000e+00
    H2              0.000e+00   0.000e+00   -42.506   -42.506     0.000     28.61
 K             1.841e-05
-   K+              1.838e-05   1.759e-05    -4.736    -4.755    -0.019      9.02
-   KSO4-           2.693e-08   2.580e-08    -7.570    -7.588    -0.019     34.11
+   K+              1.839e-05   1.760e-05    -4.735    -4.754    -0.019      9.02
+   KSO4-           1.413e-08   1.350e-08    -7.850    -7.870    -0.020     18.61
 Mg            3.536e-05
-   Mg+2            3.396e-05   2.863e-05    -4.469    -4.543    -0.074    -21.80
-   MgSO4           1.400e-06   1.401e-06    -5.854    -5.854     0.000      5.84
-   MgHCO3+         4.776e-11   4.572e-11   -10.321   -10.340    -0.019      5.48
-   MgOH+           1.526e-13   1.462e-13   -12.817   -12.835    -0.018     (0)  
-   MgCO3           2.460e-16   2.460e-16   -15.609   -15.609     0.000    -17.09
+   Mg+2            3.380e-05   2.849e-05    -4.471    -4.545    -0.074    -21.80
+   MgSO4           1.556e-06   1.557e-06    -5.808    -5.808     0.000     -0.83
+   Mg(SO4)2-2      1.266e-09   1.070e-09    -8.898    -8.971    -0.073     35.55
+   MgHCO3+         4.754e-11   4.551e-11   -10.323   -10.342    -0.019      5.48
+   MgOH+           1.519e-13   1.456e-13   -12.819   -12.837    -0.018     (0)  
+   MgCO3           2.448e-16   2.449e-16   -15.611   -15.611     0.000    -17.09
 N(-3)         0.000e+00
    NH4+            0.000e+00   0.000e+00   -48.437   -48.457    -0.019     17.97
-   NH4SO4-         0.000e+00   0.000e+00   -51.008   -51.027    -0.019     37.62
+   NH4SO4-         0.000e+00   0.000e+00   -51.008   -51.027    -0.019     38.20
    NH3             0.000e+00   0.000e+00   -54.553   -54.553     0.000     24.42
 N(0)          4.751e-04
    N2              2.375e-04   2.376e-04    -3.624    -3.624     0.000     29.29
@@ -440,25 +459,26 @@ N(5)          1.601e-04
    NO3-            1.601e-04   1.532e-04    -3.796    -3.815    -0.019     29.50
 Na            1.226e-04
    Na+             1.225e-04   1.173e-04    -3.912    -3.931    -0.019     -1.47
-   NaSO4-          1.281e-07   1.227e-07    -6.892    -6.911    -0.019     13.80
-   NaHCO3          9.001e-12   9.004e-12   -11.046   -11.046     0.000      1.80
-   NaCO3-          2.055e-17   1.967e-17   -16.687   -16.706    -0.019     -1.02
-   NaOH            1.670e-25   1.670e-25   -24.777   -24.777     0.000     (0)  
+   NaSO4-          1.001e-07   9.563e-08    -6.999    -7.019    -0.020     14.56
+   NaHCO3          1.070e-11   1.071e-11   -10.971   -10.970     0.000     28.00
+   NaOH            1.670e-25   1.671e-25   -24.777   -24.777     0.000     (0)  
 O(0)          8.552e-08
    O2              4.276e-08   4.277e-08    -7.369    -7.369     0.000     30.40
 S(-2)         0.000e+00
-   H2S             0.000e+00   0.000e+00  -126.808  -126.808     0.000     37.16
+   H2S             0.000e+00   0.000e+00  -126.808  -126.808     0.000     36.27
    HS-             0.000e+00   0.000e+00  -130.582  -130.601    -0.019     20.61
    S-2             0.000e+00   0.000e+00  -140.296  -140.371    -0.075     (0)  
+   (H2S)2          0.000e+00   0.000e+00  -254.894  -254.894     0.000     30.09
 S(6)          2.706e-04
-   SO4-2           2.481e-04   2.087e-04    -3.605    -3.680    -0.075     14.54
-   HSO4-           1.507e-05   1.442e-05    -4.822    -4.841    -0.019     40.28
-   CaSO4           5.802e-06   5.804e-06    -5.236    -5.236     0.000      7.50
-   MgSO4           1.400e-06   1.401e-06    -5.854    -5.854     0.000      5.84
-   NaSO4-          1.281e-07   1.227e-07    -6.892    -6.911    -0.019     13.80
-   CaHSO4+         2.832e-08   2.711e-08    -7.548    -7.567    -0.019     (0)  
-   KSO4-           2.693e-08   2.580e-08    -7.570    -7.588    -0.019     34.11
-   NH4SO4-         0.000e+00   0.000e+00   -51.008   -51.027    -0.019     37.62
+   SO4-2           2.480e-04   2.086e-04    -3.606    -3.681    -0.075     14.82
+   HSO4-           1.506e-05   1.442e-05    -4.822    -4.841    -0.019     40.28
+   CaSO4           5.800e-06   5.802e-06    -5.237    -5.236     0.000      7.50
+   MgSO4           1.556e-06   1.557e-06    -5.808    -5.808     0.000     -0.83
+   NaSO4-          1.001e-07   9.563e-08    -6.999    -7.019    -0.020     14.56
+   CaHSO4+         2.831e-08   2.710e-08    -7.548    -7.567    -0.019     (0)  
+   KSO4-           1.413e-08   1.350e-08    -7.850    -7.870    -0.020     18.61
+   Mg(SO4)2-2      1.266e-09   1.070e-09    -8.898    -8.971    -0.073     35.55
+   NH4SO4-         0.000e+00   0.000e+00   -51.008   -51.027    -0.019     38.20
 
 ------------------------------Saturation indices-------------------------------
 
@@ -466,20 +486,26 @@ S(6)          2.706e-04
 
   Anhydrite        -3.21     -7.49   -4.28  CaSO4
   Aragonite        -9.52    -17.85   -8.34  CaCO3
+  Arcanite        -11.31    -13.19   -1.88  K2SO4
   Calcite          -9.37    -17.85   -8.48  CaCO3
   CH4(g)         -133.89   -136.69   -2.80  CH4
   CO2(g)           -2.19     -3.66   -1.47  CO2
-  Dolomite        -19.35    -36.44  -17.09  CaMg(CO3)2
+  Dolomite        -19.36    -36.44  -17.08  CaMg(CO3)2
+  Epsomite         -6.49     -8.23   -1.74  MgSO4:7H2O
   Gypsum           -2.90     -7.49   -4.58  CaSO4:2H2O
   H2(g)           -39.40    -42.51   -3.10  H2
   H2O(g)           -1.50     -0.00    1.50  H2O
-  H2S(g)         -125.76   -133.75   -7.99  H2S
+  H2S(g)         -125.81   -133.75   -7.94  H2S
   Halite           -9.40     -7.83    1.57  NaCl
+  Hexahydrite      -6.66     -8.23   -1.57  MgSO4:6H2O
+  Kieserite        -7.06     -8.23   -1.16  MgSO4:H2O
+  Mirabilite      -10.30    -11.54   -1.24  Na2SO4:10H2O
   N2(g)            -0.45     -3.62   -3.18  N2
   NH3(g)          -56.35    -54.55    1.80  NH3
   O2(g)            -4.48     -7.37   -2.89  O2
   Sulfur          -92.33    -87.45    4.88  S
   Sylvite          -9.55     -8.65    0.90  KCl
+  Thenardite      -11.24    -11.54   -0.30  Na2SO4
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -492,7 +518,3 @@ End of simulation.
 Reading input data for simulation 3.
 ------------------------------------
 
--------------------------------
-End of Run after 0.015 Seconds.
--------------------------------
-
diff --git a/ex5.out b/ex5.out
index ac9de8c3..4bb27369 100644
--- a/ex5.out
+++ b/ex5.out
@@ -72,16 +72,15 @@ Initial solution 1.	PURE WATER
 
                                        pH  =   7.000    
                                        pe  =   4.000    
-      Specific Conductance (�S/cm,  25�C)  = 0
-                          Density (g/cm�)  =   0.99704
+      Specific Conductance (µS/cm,  25°C)  = 0
+                          Density (g/cm³)  =   0.99704
                                Volume (L)  =   1.00297
+                        Viscosity (mPa s)  =   0.89002
                         Activity of water  =   1.000
                  Ionic strength (mol/kgw)  =   1.007e-07
                        Mass of water (kg)  =   1.000e+00
                  Total alkalinity (eq/kg)  =   1.217e-09
-                    Total carbon (mol/kg)  =   0.000e+00
-                       Total CO2 (mol/kg)  =   0.000e+00
-                         Temperature (�C)  =  25.00
+                         Temperature (°C)  =  25.00
                   Electrical balance (eq)  =  -1.217e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.60
                                Iterations  =   0
@@ -91,7 +90,7 @@ Initial solution 1.	PURE WATER
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm�/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
    OH-             1.013e-07   1.012e-07    -6.995    -6.995    -0.000     -4.14
    H+              1.001e-07   1.000e-07    -7.000    -7.000    -0.000      0.00
@@ -144,33 +143,34 @@ Reaction 1.
 Phase               SI  log IAP  log K(T, P)   Initial       Final       Delta
 
 CO2(g)           -3.50    -4.97     -1.47    1.000e+01   1.000e+01  -4.869e-04
-Calcite           0.00    -8.48     -8.48    1.000e+01   1.000e+01  -4.934e-04
-Goethite          0.00    -1.00     -1.00    1.000e+01   1.000e+01   1.097e-08
+Calcite           0.00    -8.48     -8.48    1.000e+01   1.000e+01  -4.933e-04
+Goethite          0.00    -1.00     -1.00    1.000e+01   1.000e+01   1.096e-08
 Gypsum           -6.13   -10.71     -4.58    0.000e+00           0   0.000e+00
-Pyrite           -0.00   -18.48    -18.48    1.000e+01   1.000e+01  -3.144e-08
+Pyrite            0.00   -18.48    -18.48    1.000e+01   1.000e+01  -3.144e-08
 
 -----------------------------Solution composition------------------------------
 
 	Elements           Molality       Moles
 
-	C                 9.803e-04   9.803e-04
-	Ca                4.934e-04   4.934e-04
-	Fe                2.047e-08   2.047e-08
-	S                 6.288e-08   6.288e-08
+	C                 9.802e-04   9.802e-04
+	Ca                4.933e-04   4.933e-04
+	Fe                2.048e-08   2.048e-08
+	S                 6.287e-08   6.287e-08
 
 ----------------------------Description of solution----------------------------
 
                                        pH  =   8.279      Charge balance
                                        pe  =  -4.943      Adjusted to redox equilibrium
-      Specific Conductance (�S/cm,  25�C)  = 94
-                          Density (g/cm�)  =   0.99711
+      Specific Conductance (µS/cm,  25°C)  = 95
+                          Density (g/cm³)  =   0.99711
                                Volume (L)  =   1.00297
+                        Viscosity (mPa s)  =   0.89082
                         Activity of water  =   1.000
                  Ionic strength (mol/kgw)  =   1.463e-03
                        Mass of water (kg)  =   1.000e+00
-                 Total alkalinity (eq/kg)  =   9.867e-04
-                       Total CO2 (mol/kg)  =   9.803e-04
-                         Temperature (�C)  =  25.00
+                 Total alkalinity (eq/kg)  =   9.866e-04
+                       Total CO2 (mol/kg)  =   9.801e-04
+                         Temperature (°C)  =  25.00
                   Electrical balance (eq)  =  -1.217e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
                                Iterations  =  14
@@ -180,71 +180,72 @@ Pyrite           -0.00   -18.48    -18.48    1.000e+01   1.000e+01  -3.144e-08
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm�/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
    OH-             2.010e-06   1.925e-06    -5.697    -5.716    -0.019     -4.10
-   H+              5.474e-09   5.258e-09    -8.262    -8.279    -0.018      0.00
+   H+              5.475e-09   5.258e-09    -8.262    -8.279    -0.018      0.00
    H2O             5.551e+01   1.000e+00     1.744    -0.000     0.000     18.07
-C(-4)         5.385e-08
-   CH4             5.385e-08   5.386e-08    -7.269    -7.269     0.000     35.46
-C(4)          9.803e-04
-   HCO3-           9.494e-04   9.103e-04    -3.023    -3.041    -0.018     24.69
+C(-4)         5.384e-08
+   CH4             5.384e-08   5.386e-08    -7.269    -7.269     0.000     35.46
+C(4)          9.801e-04
+   HCO3-           9.493e-04   9.102e-04    -3.023    -3.041    -0.018     24.56
    CO2             1.076e-05   1.076e-05    -4.968    -4.968     0.000     34.43
-   CO3-2           9.607e-06   8.120e-06    -5.017    -5.090    -0.073     -5.25
-   CaCO3           5.563e-06   5.565e-06    -5.255    -5.255     0.000    -14.60
-   CaHCO3+         4.940e-06   4.738e-06    -5.306    -5.324    -0.018      9.68
+   CO3-2           9.605e-06   8.118e-06    -5.017    -5.091    -0.073     -4.04
+   CaCO3           5.561e-06   5.563e-06    -5.255    -5.255     0.000    -14.60
+   CaHCO3+         4.939e-06   4.737e-06    -5.306    -5.324    -0.018      9.68
    FeCO3           2.598e-09   2.599e-09    -8.585    -8.585     0.000     (0)  
    FeHCO3+         1.268e-09   1.215e-09    -8.897    -8.916    -0.019     (0)  
    (CO2)2          2.125e-12   2.125e-12   -11.673   -11.673     0.000     68.87
-Ca            4.934e-04
-   Ca+2            4.829e-04   4.080e-04    -3.316    -3.389    -0.073    -18.12
-   CaCO3           5.563e-06   5.565e-06    -5.255    -5.255     0.000    -14.60
-   CaHCO3+         4.940e-06   4.738e-06    -5.306    -5.324    -0.018      9.68
+Ca            4.933e-04
+   Ca+2            4.828e-04   4.079e-04    -3.316    -3.389    -0.073    -18.12
+   CaCO3           5.561e-06   5.563e-06    -5.255    -5.255     0.000    -14.60
+   CaHCO3+         4.939e-06   4.737e-06    -5.306    -5.324    -0.018      9.68
    CaOH+           1.344e-08   1.288e-08    -7.872    -7.890    -0.019     (0)  
-   CaSO4           3.484e-09   3.485e-09    -8.458    -8.458     0.000      7.50
+   CaSO4           3.483e-09   3.484e-09    -8.458    -8.458     0.000      7.50
    CaHSO4+         1.257e-16   1.204e-16   -15.901   -15.919    -0.019     (0)  
-Fe(2)         2.047e-08
-   Fe+2            1.577e-08   1.334e-08    -7.802    -7.875    -0.073    -22.11
+Fe(2)         2.048e-08
+   Fe+2            1.577e-08   1.335e-08    -7.802    -7.875    -0.073    -22.11
    FeCO3           2.598e-09   2.599e-09    -8.585    -8.585     0.000     (0)  
    FeHCO3+         1.268e-09   1.215e-09    -8.897    -8.916    -0.019     (0)  
-   FeOH+           8.371e-10   8.025e-10    -9.077    -9.096    -0.018     (0)  
+   FeOH+           8.372e-10   8.026e-10    -9.077    -9.096    -0.018     (0)  
    Fe(OH)2         1.299e-12   1.299e-12   -11.887   -11.886     0.000     (0)  
    FeSO4           1.139e-13   1.140e-13   -12.943   -12.943     0.000     18.97
-   Fe(OH)3-        9.576e-15   9.180e-15   -14.019   -14.037    -0.018     (0)  
-   Fe(HS)2         6.283e-17   6.285e-17   -16.202   -16.202     0.000     (0)  
+   Fe(OH)3-        9.575e-15   9.179e-15   -14.019   -14.037    -0.018     (0)  
+   Fe(HS)2         6.282e-17   6.285e-17   -16.202   -16.202     0.000     (0)  
    FeHSO4+         4.111e-21   3.939e-21   -20.386   -20.405    -0.019     (0)  
    Fe(HS)3-        1.642e-23   1.573e-23   -22.785   -22.803    -0.019     (0)  
 Fe(3)         3.369e-14
    Fe(OH)3         2.753e-14   2.754e-14   -13.560   -13.560     0.000     (0)  
-   Fe(OH)4-        4.983e-15   4.777e-15   -14.303   -14.321    -0.018     (0)  
+   Fe(OH)4-        4.982e-15   4.777e-15   -14.303   -14.321    -0.018     (0)  
    Fe(OH)2+        1.172e-15   1.124e-15   -14.931   -14.949    -0.018     (0)  
    FeOH+2          2.114e-20   1.785e-20   -19.675   -19.748    -0.073     (0)  
-   Fe+3            2.090e-26   1.453e-26   -25.680   -25.838    -0.158     (0)  
-   FeSO4+          7.985e-30   7.655e-30   -29.098   -29.116    -0.018     (0)  
-   Fe(SO4)2-       8.395e-36   8.044e-36   -35.076   -35.095    -0.019     (0)  
-   FeHSO4+2        1.279e-37   1.078e-37   -36.893   -36.968    -0.074     (0)  
-   Fe2(OH)2+4      1.699e-38   8.574e-39   -37.770   -38.067    -0.297     (0)  
+   Fe+3            2.091e-26   1.454e-26   -25.680   -25.837    -0.158     (0)  
+   FeSO4+          7.987e-30   7.656e-30   -29.098   -29.116    -0.018     (0)  
+   Fe(SO4)2-       8.396e-36   8.045e-36   -35.076   -35.094    -0.019     (0)  
+   FeHSO4+2        1.279e-37   1.078e-37   -36.893   -36.967    -0.074     (0)  
+   Fe2(OH)2+4      1.700e-38   8.577e-39   -37.770   -38.067    -0.297     (0)  
    Fe3(OH)4+5      0.000e+00   0.000e+00   -50.232   -50.696    -0.464     (0)  
 H(0)          3.007e-10
    H2              1.504e-10   1.504e-10    -9.823    -9.823     0.000     28.61
 O(0)          0.000e+00
    O2              0.000e+00   0.000e+00   -72.735   -72.735     0.000     30.40
-S(-2)         2.506e-09
-   HS-             2.400e-09   2.299e-09    -8.620    -8.638    -0.019     20.61
-   H2S             1.056e-10   1.057e-10    -9.976    -9.976     0.000     37.16
-   S-2             6.254e-14   5.281e-14   -13.204   -13.277    -0.073     (0)  
-   Fe(HS)2         6.283e-17   6.285e-17   -16.202   -16.202     0.000     (0)  
+S(-2)         2.505e-09
+   HS-             2.400e-09   2.299e-09    -8.620    -8.639    -0.019     20.61
+   H2S             1.056e-10   1.057e-10    -9.976    -9.976     0.000     36.27
+   S-2             6.253e-14   5.280e-14   -13.204   -13.277    -0.073     (0)  
+   Fe(HS)2         6.282e-17   6.285e-17   -16.202   -16.202     0.000     (0)  
+   (H2S)2          5.883e-22   5.885e-22   -21.230   -21.230     0.000     30.09
    Fe(HS)3-        1.642e-23   1.573e-23   -22.785   -22.803    -0.019     (0)  
 S(6)          6.037e-08
-   SO4-2           5.689e-08   4.803e-08    -7.245    -7.318    -0.073     14.54
-   CaSO4           3.484e-09   3.485e-09    -8.458    -8.458     0.000      7.50
+   SO4-2           5.688e-08   4.803e-08    -7.245    -7.319    -0.073     14.81
+   CaSO4           3.483e-09   3.484e-09    -8.458    -8.458     0.000      7.50
    FeSO4           1.139e-13   1.140e-13   -12.943   -12.943     0.000     18.97
    HSO4-           2.563e-14   2.455e-14   -13.591   -13.610    -0.019     40.28
    CaHSO4+         1.257e-16   1.204e-16   -15.901   -15.919    -0.019     (0)  
    FeHSO4+         4.111e-21   3.939e-21   -20.386   -20.405    -0.019     (0)  
-   FeSO4+          7.985e-30   7.655e-30   -29.098   -29.116    -0.018     (0)  
-   Fe(SO4)2-       8.395e-36   8.044e-36   -35.076   -35.095    -0.019     (0)  
-   FeHSO4+2        1.279e-37   1.078e-37   -36.893   -36.968    -0.074     (0)  
+   FeSO4+          7.987e-30   7.656e-30   -29.098   -29.116    -0.018     (0)  
+   Fe(SO4)2-       8.396e-36   8.045e-36   -35.076   -35.094    -0.019     (0)  
+   FeHSO4+2        1.279e-37   1.078e-37   -36.893   -36.967    -0.074     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
@@ -261,12 +262,12 @@ S(6)          6.037e-08
   Gypsum           -6.13    -10.71   -4.58  CaSO4:2H2O
   H2(g)            -6.72     -9.82   -3.10  H2
   H2O(g)           -1.50     -0.00    1.50  H2O
-  H2S(g)           -8.93    -16.92   -7.99  H2S
+  H2S(g)           -8.98    -16.92   -7.94  H2S
   Hematite          2.01     -2.00   -4.01  Fe2O3
   Mackinawite      -3.59     -8.23   -4.65  FeS
   Melanterite     -12.98    -15.19   -2.21  FeSO4:7H2O
   O2(g)           -69.84    -72.73   -2.89  O2
-  Pyrite           -0.00    -18.48  -18.48  FeS2
+  Pyrite            0.00    -18.48  -18.48  FeS2
   Siderite         -2.08    -12.97  -10.89  FeCO3
   Sulfur           -8.19     -3.30    4.88  S
 
@@ -300,9 +301,9 @@ Reaction 1.
                                                       Moles in assemblage
 Phase               SI  log IAP  log K(T, P)   Initial       Final       Delta
 
-CO2(g)           -3.50    -4.97     -1.47    1.000e+01   1.000e+01   1.425e-04
-Calcite           0.00    -8.48     -8.48    1.000e+01   9.999e+00  -9.269e-04
-Goethite          0.00    -1.00     -1.00    1.000e+01   1.000e+01   2.667e-04
+CO2(g)           -3.50    -4.97     -1.47    1.000e+01   1.000e+01   1.426e-04
+Calcite           0.00    -8.48     -8.48    1.000e+01   9.999e+00  -9.268e-04
+Goethite         -0.00    -1.00     -1.00    1.000e+01   1.000e+01   2.667e-04
 Gypsum           -2.01    -6.60     -4.58    0.000e+00           0   0.000e+00
 Pyrite           -0.00   -18.48    -18.48    1.000e+01   1.000e+01  -2.667e-04
 
@@ -310,10 +311,10 @@ Pyrite           -0.00   -18.48    -18.48    1.000e+01   1.000e+01  -2.667e-04
 
 	Elements           Molality       Moles
 
-	C                 7.844e-04   7.844e-04
-	Ca                9.269e-04   9.269e-04
+	C                 7.843e-04   7.843e-04
+	Ca                9.269e-04   9.268e-04
 	Cl                5.000e-04   5.000e-04
-	Fe                9.962e-09   9.962e-09
+	Fe                9.963e-09   9.963e-09
 	Na                5.000e-04   5.000e-04
 	S                 5.333e-04   5.333e-04
 
@@ -321,15 +322,16 @@ Pyrite           -0.00   -18.48    -18.48    1.000e+01   1.000e+01  -2.667e-04
 
                                        pH  =   8.170      Charge balance
                                        pe  =  -4.286      Adjusted to redox equilibrium
-      Specific Conductance (�S/cm,  25�C)  = 254
-                          Density (g/cm�)  =   0.99719
+      Specific Conductance (µS/cm,  25°C)  = 254
+                          Density (g/cm³)  =   0.99719
                                Volume (L)  =   1.00298
+                        Viscosity (mPa s)  =   0.89122
                         Activity of water  =   1.000
                  Ionic strength (mol/kgw)  =   3.608e-03
                        Mass of water (kg)  =   1.000e+00
-                 Total alkalinity (eq/kg)  =   7.872e-04
-                       Total CO2 (mol/kg)  =   7.844e-04
-                         Temperature (�C)  =  25.00
+                 Total alkalinity (eq/kg)  =   7.870e-04
+                       Total CO2 (mol/kg)  =   7.843e-04
+                         Temperature (°C)  =  25.00
                   Electrical balance (eq)  =  -1.217e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
                                Iterations  =  24
@@ -339,90 +341,90 @@ Pyrite           -0.00   -18.48    -18.48    1.000e+01   1.000e+01  -2.667e-04
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm�/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
-   OH-             1.600e-06   1.498e-06    -5.796    -5.824    -0.029     -4.08
-   H+              7.173e-09   6.756e-09    -8.144    -8.170    -0.026      0.00
+   OH-             1.600e-06   1.498e-06    -5.796    -5.825    -0.029     -4.08
+   H+              7.174e-09   6.757e-09    -8.144    -8.170    -0.026      0.00
    H2O             5.551e+01   9.999e-01     1.744    -0.000     0.000     18.07
-C(-4)         2.210e-12
-   CH4             2.210e-12   2.212e-12   -11.656   -11.655     0.000     35.46
-C(4)          7.844e-04
-   HCO3-           7.550e-04   7.084e-04    -3.122    -3.150    -0.028     24.72
-   CO2             1.075e-05   1.076e-05    -4.969    -4.968     0.000     34.43
-   CaHCO3+         6.485e-06   6.088e-06    -5.188    -5.215    -0.027      9.69
-   CO3-2           6.345e-06   4.917e-06    -5.198    -5.308    -0.111     -5.16
-   CaCO3           5.560e-06   5.565e-06    -5.255    -5.255     0.000    -14.60
-   NaHCO3          1.861e-07   1.863e-07    -6.730    -6.730     0.000      1.80
-   NaCO3-          4.570e-08   4.282e-08    -7.340    -7.368    -0.028     -0.99
-   FeCO3           7.347e-10   7.353e-10    -9.134    -9.134     0.000     (0)  
+C(-4)         2.208e-12
+   CH4             2.208e-12   2.210e-12   -11.656   -11.656     0.000     35.46
+C(4)          7.843e-04
+   HCO3-           7.549e-04   7.083e-04    -3.122    -3.150    -0.028     24.59
+   CO2             1.075e-05   1.076e-05    -4.968    -4.968     0.000     34.43
+   CaHCO3+         6.484e-06   6.087e-06    -5.188    -5.216    -0.027      9.69
+   CO3-2           6.344e-06   4.916e-06    -5.198    -5.308    -0.111     -3.95
+   CaCO3           5.559e-06   5.563e-06    -5.255    -5.255     0.000    -14.60
+   NaHCO3          2.211e-07   2.215e-07    -6.655    -6.655     0.001     28.00
+   FeCO3           7.346e-10   7.352e-10    -9.134    -9.134     0.000     (0)  
    FeHCO3+         4.714e-10   4.416e-10    -9.327    -9.355    -0.028     (0)  
    (CO2)2          2.124e-12   2.125e-12   -11.673   -11.673     0.000     68.87
 Ca            9.269e-04
-   Ca+2            8.698e-04   6.737e-04    -3.061    -3.172    -0.111    -18.05
-   CaSO4           4.510e-05   4.514e-05    -4.346    -4.345     0.000      7.50
-   CaHCO3+         6.485e-06   6.088e-06    -5.188    -5.215    -0.027      9.69
-   CaCO3           5.560e-06   5.565e-06    -5.255    -5.255     0.000    -14.60
-   CaOH+           1.766e-08   1.655e-08    -7.753    -7.781    -0.028     (0)  
-   CaHSO4+         2.140e-12   2.005e-12   -11.670   -11.698    -0.028     (0)  
+   Ca+2            8.697e-04   6.736e-04    -3.061    -3.172    -0.111    -18.05
+   CaSO4           4.511e-05   4.515e-05    -4.346    -4.345     0.000      7.50
+   CaHCO3+         6.484e-06   6.087e-06    -5.188    -5.216    -0.027      9.69
+   CaCO3           5.559e-06   5.563e-06    -5.255    -5.255     0.000    -14.60
+   CaOH+           1.766e-08   1.654e-08    -7.753    -7.781    -0.028     (0)  
+   CaHSO4+         2.141e-12   2.005e-12   -11.669   -11.698    -0.028     (0)  
 Cl            5.000e-04
    Cl-             5.000e-04   4.682e-04    -3.301    -3.330    -0.029     18.10
    FeCl+           4.301e-12   4.029e-12   -11.366   -11.395    -0.028     (0)  
-   FeCl+2          5.638e-28   4.361e-28   -27.249   -27.360    -0.112     (0)  
-   FeCl2+          9.725e-31   9.120e-31   -30.012   -30.040    -0.028     (0)  
-   FeCl3           4.267e-35   4.270e-35   -34.370   -34.370     0.000     (0)  
-Fe(2)         9.962e-09
-   Fe+2            8.023e-09   6.234e-09    -8.096    -8.205    -0.110    -22.04
-   FeCO3           7.347e-10   7.353e-10    -9.134    -9.134     0.000     (0)  
+   HCl             1.086e-12   1.090e-12   -11.964   -11.963     0.002     (0)  
+   FeCl+2          5.639e-28   4.362e-28   -27.249   -27.360    -0.112     (0)  
+   FeCl2+          9.728e-31   9.123e-31   -30.012   -30.040    -0.028     (0)  
+   FeCl3           4.268e-35   4.272e-35   -34.370   -34.369     0.000     (0)  
+Fe(2)         9.963e-09
+   Fe+2            8.024e-09   6.234e-09    -8.096    -8.205    -0.110    -22.04
+   FeCO3           7.346e-10   7.352e-10    -9.134    -9.134     0.000     (0)  
    FeHCO3+         4.714e-10   4.416e-10    -9.327    -9.355    -0.028     (0)  
-   FeSO4           4.173e-10   4.177e-10    -9.380    -9.379     0.000     18.97
+   FeSO4           4.176e-10   4.179e-10    -9.379    -9.379     0.000     18.97
    FeOH+           3.111e-10   2.918e-10    -9.507    -9.535    -0.028     (0)  
    FeCl+           4.301e-12   4.029e-12   -11.366   -11.395    -0.028     (0)  
-   Fe(OH)2         3.672e-13   3.676e-13   -12.435   -12.435     0.000     (0)  
+   Fe(OH)2         3.672e-13   3.675e-13   -12.435   -12.435     0.000     (0)  
    Fe(OH)3-        2.155e-15   2.021e-15   -14.667   -14.694    -0.028     (0)  
-   FeHSO4+         1.980e-17   1.855e-17   -16.703   -16.732    -0.028     (0)  
-   Fe(HS)2         5.027e-18   5.031e-18   -17.299   -17.298     0.000     (0)  
-   Fe(HS)3-        5.565e-25   5.213e-25   -24.255   -24.283    -0.028     (0)  
+   FeHSO4+         1.981e-17   1.856e-17   -16.703   -16.731    -0.028     (0)  
+   Fe(HS)2         5.026e-18   5.030e-18   -17.299   -17.298     0.000     (0)  
+   Fe(HS)3-        5.563e-25   5.211e-25   -24.255   -24.283    -0.028     (0)  
 Fe(3)         3.302e-14
    Fe(OH)3         2.752e-14   2.754e-14   -13.560   -13.560     0.000     (0)  
-   Fe(OH)4-        3.962e-15   3.718e-15   -14.402   -14.430    -0.028     (0)  
-   Fe(OH)2+        1.539e-15   1.444e-15   -14.813   -14.840    -0.028     (0)  
-   FeOH+2          3.810e-20   2.947e-20   -19.419   -19.531    -0.112     (0)  
-   FeSO4+          1.359e-25   1.274e-25   -24.867   -24.895    -0.028     (0)  
-   Fe+3            5.288e-26   3.084e-26   -25.277   -25.511    -0.234     (0)  
-   Fe(SO4)2-       1.121e-27   1.050e-27   -26.950   -26.979    -0.028     (0)  
-   FeCl+2          5.638e-28   4.361e-28   -27.249   -27.360    -0.112     (0)  
-   FeCl2+          9.725e-31   9.120e-31   -30.012   -30.040    -0.028     (0)  
-   FeHSO4+2        2.993e-33   2.305e-33   -32.524   -32.637    -0.113     (0)  
-   FeCl3           4.267e-35   4.270e-35   -34.370   -34.370     0.000     (0)  
-   Fe2(OH)2+4      6.643e-38   2.338e-38   -37.178   -37.631    -0.454     (0)  
-   Fe3(OH)4+5      0.000e+00   0.000e+00   -49.443   -50.152    -0.709     (0)  
+   Fe(OH)4-        3.962e-15   3.717e-15   -14.402   -14.430    -0.028     (0)  
+   Fe(OH)2+        1.540e-15   1.445e-15   -14.813   -14.840    -0.028     (0)  
+   FeOH+2          3.811e-20   2.948e-20   -19.419   -19.531    -0.112     (0)  
+   FeSO4+          1.360e-25   1.275e-25   -24.867   -24.894    -0.028     (0)  
+   Fe+3            5.289e-26   3.085e-26   -25.277   -25.511    -0.234     (0)  
+   Fe(SO4)2-       1.122e-27   1.051e-27   -26.950   -26.978    -0.028     (0)  
+   FeCl+2          5.639e-28   4.362e-28   -27.249   -27.360    -0.112     (0)  
+   FeCl2+          9.728e-31   9.123e-31   -30.012   -30.040    -0.028     (0)  
+   FeHSO4+2        2.995e-33   2.307e-33   -32.524   -32.637    -0.113     (0)  
+   FeCl3           4.268e-35   4.272e-35   -34.370   -34.369     0.000     (0)  
+   Fe2(OH)2+4      6.646e-38   2.339e-38   -37.177   -37.631    -0.454     (0)  
+   Fe3(OH)4+5      0.000e+00   0.000e+00   -49.443   -50.151    -0.709     (0)  
 H(0)          2.406e-11
    H2              1.203e-11   1.204e-11   -10.920   -10.919     0.000     28.61
 Na            5.000e-04
-   Na+             4.988e-04   4.676e-04    -3.302    -3.330    -0.028     -1.44
-   NaSO4-          9.412e-07   8.831e-07    -6.026    -6.054    -0.028     13.98
-   NaHCO3          1.861e-07   1.863e-07    -6.730    -6.730     0.000      1.80
-   NaCO3-          4.570e-08   4.282e-08    -7.340    -7.368    -0.028     -0.99
-   NaOH            7.000e-20   7.005e-20   -19.155   -19.155     0.000     (0)  
+   Na+             4.990e-04   4.678e-04    -3.302    -3.330    -0.028     -1.44
+   NaSO4-          7.392e-07   6.889e-07    -6.131    -6.162    -0.031     14.65
+   NaHCO3          2.211e-07   2.215e-07    -6.655    -6.655     0.001     28.00
+   NaOH            7.002e-20   7.008e-20   -19.155   -19.154     0.000     (0)  
 O(0)          0.000e+00
    O2              0.000e+00   0.000e+00   -70.542   -70.541     0.000     30.40
 S(-2)         1.073e-09
-   HS-             1.017e-09   9.516e-10    -8.993    -9.022    -0.029     20.63
-   H2S             5.616e-11   5.621e-11   -10.251   -10.250     0.000     37.16
+   HS-             1.016e-09   9.515e-10    -8.993    -9.022    -0.029     20.63
+   H2S             5.616e-11   5.621e-11   -10.251   -10.250     0.000     36.27
    S-2             2.199e-14   1.701e-14   -13.658   -13.769    -0.112     (0)  
-   Fe(HS)2         5.027e-18   5.031e-18   -17.299   -17.298     0.000     (0)  
-   Fe(HS)3-        5.565e-25   5.213e-25   -24.255   -24.283    -0.028     (0)  
+   Fe(HS)2         5.026e-18   5.030e-18   -17.299   -17.298     0.000     (0)  
+   (H2S)2          1.663e-22   1.665e-22   -21.779   -21.779     0.000     30.09
+   Fe(HS)3-        5.563e-25   5.211e-25   -24.255   -24.283    -0.028     (0)  
 S(6)          5.333e-04
-   SO4-2           4.873e-04   3.768e-04    -3.312    -3.424    -0.112     14.62
-   CaSO4           4.510e-05   4.514e-05    -4.346    -4.345     0.000      7.50
-   NaSO4-          9.412e-07   8.831e-07    -6.026    -6.054    -0.028     13.98
-   FeSO4           4.173e-10   4.177e-10    -9.380    -9.379     0.000     18.97
-   HSO4-           2.642e-10   2.475e-10    -9.578    -9.606    -0.028     40.30
-   CaHSO4+         2.140e-12   2.005e-12   -11.670   -11.698    -0.028     (0)  
-   FeHSO4+         1.980e-17   1.855e-17   -16.703   -16.732    -0.028     (0)  
-   FeSO4+          1.359e-25   1.274e-25   -24.867   -24.895    -0.028     (0)  
-   Fe(SO4)2-       1.121e-27   1.050e-27   -26.950   -26.979    -0.028     (0)  
-   FeHSO4+2        2.993e-33   2.305e-33   -32.524   -32.637    -0.113     (0)  
+   SO4-2           4.875e-04   3.769e-04    -3.312    -3.424    -0.112     14.90
+   CaSO4           4.511e-05   4.515e-05    -4.346    -4.345     0.000      7.50
+   NaSO4-          7.392e-07   6.889e-07    -6.131    -6.162    -0.031     14.65
+   FeSO4           4.176e-10   4.179e-10    -9.379    -9.379     0.000     18.97
+   HSO4-           2.643e-10   2.476e-10    -9.578    -9.606    -0.028     40.30
+   CaHSO4+         2.141e-12   2.005e-12   -11.669   -11.698    -0.028     (0)  
+   FeHSO4+         1.981e-17   1.856e-17   -16.703   -16.731    -0.028     (0)  
+   FeSO4+          1.360e-25   1.275e-25   -24.867   -24.894    -0.028     (0)  
+   Fe(SO4)2-       1.122e-27   1.051e-27   -26.950   -26.978    -0.028     (0)  
+   FeHSO4+2        2.995e-33   2.307e-33   -32.524   -32.637    -0.113     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
@@ -435,19 +437,21 @@ S(6)          5.333e-04
   CO2(g)           -3.50     -4.97   -1.47  CO2	 Pressure   0.0 atm, phi 1.000
   Fe(OH)3(a)       -5.89     -1.00    4.89  Fe(OH)3
   FeS(ppt)         -5.14     -9.06   -3.92  FeS
-  Goethite          0.00     -1.00   -1.00  FeOOH
+  Goethite         -0.00     -1.00   -1.00  FeOOH
   Gypsum           -2.01     -6.60   -4.58  CaSO4:2H2O
   H2(g)            -7.82    -10.92   -3.10  H2
   H2O(g)           -1.50     -0.00    1.50  H2O
-  H2S(g)           -9.20    -17.19   -7.99  H2S
+  H2S(g)           -9.26    -17.19   -7.94  H2S
   Halite           -8.23     -6.66    1.57  NaCl
   Hematite          2.01     -2.00   -4.01  Fe2O3
   Mackinawite      -4.41     -9.06   -4.65  FeS
   Melanterite      -9.42    -11.63   -2.21  FeSO4:7H2O
+  Mirabilite       -8.84    -10.08   -1.24  Na2SO4:10H2O
   O2(g)           -67.65    -70.54   -2.89  O2
   Pyrite           -0.00    -18.48  -18.48  FeS2
   Siderite         -2.62    -13.51  -10.89  FeCO3
   Sulfur           -7.36     -2.48    4.88  S
+  Thenardite       -9.78    -10.08   -0.30  Na2SO4
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -483,7 +487,7 @@ CO2(g)           -3.50    -4.97     -1.47    1.000e+01   1.000e+01   2.396e-03
 Calcite           0.00    -8.48     -8.48    1.000e+01   9.997e+00  -2.936e-03
 Goethite          0.00    -1.00     -1.00    1.000e+01   1.000e+01   1.333e-03
 Gypsum           -1.05    -5.63     -4.58    0.000e+00           0   0.000e+00
-Pyrite           -0.00   -18.48    -18.48    1.000e+01   9.999e+00  -1.333e-03
+Pyrite            0.00   -18.48    -18.48    1.000e+01   9.999e+00  -1.333e-03
 
 -----------------------------Solution composition------------------------------
 
@@ -500,16 +504,17 @@ Pyrite           -0.00   -18.48    -18.48    1.000e+01   9.999e+00  -1.333e-03
 
                                        pH  =   7.980      Charge balance
                                        pe  =  -3.966      Adjusted to redox equilibrium
-      Specific Conductance (�S/cm,  25�C)  = 863
-                          Density (g/cm�)  =   0.99755
+      Specific Conductance (µS/cm,  25°C)  = 863
+                          Density (g/cm³)  =   0.99755
                                Volume (L)  =   1.00300
+                        Viscosity (mPa s)  =   0.89264
                         Activity of water  =   1.000
                  Ionic strength (mol/kgw)  =   1.225e-02
                        Mass of water (kg)  =   1.000e+00
-                 Total alkalinity (eq/kg)  =   5.387e-04
+                 Total alkalinity (eq/kg)  =   5.386e-04
                        Total CO2 (mol/kg)  =   5.395e-04
-                         Temperature (�C)  =  25.00
-                  Electrical balance (eq)  =  -1.150e-09
+                         Temperature (°C)  =  25.00
+                  Electrical balance (eq)  =  -1.151e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
                                Iterations  =  24
                                   Total H  = 1.110111e+02
@@ -518,90 +523,90 @@ Pyrite           -0.00   -18.48    -18.48    1.000e+01   9.999e+00  -1.333e-03
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm�/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
-   OH-             1.083e-06   9.655e-07    -5.965    -6.015    -0.050     -4.02
+   OH-             1.083e-06   9.654e-07    -5.965    -6.015    -0.050     -4.02
    H+              1.156e-08   1.048e-08    -7.937    -7.980    -0.043      0.00
    H2O             5.551e+01   9.998e-01     1.744    -0.000     0.000     18.07
-C(-4)         2.070e-13
-   CH4             2.070e-13   2.076e-13   -12.684   -12.683     0.001     35.46
+C(-4)         2.067e-13
+   CH4             2.067e-13   2.073e-13   -12.685   -12.683     0.001     35.46
 C(4)          5.395e-04
-   HCO3-           5.089e-04   4.565e-04    -3.293    -3.341    -0.047     24.78
-   CO2             1.073e-05   1.076e-05    -4.969    -4.968     0.001     34.43
-   CaHCO3+         1.051e-05   9.446e-06    -4.978    -5.025    -0.046      9.73
-   CaCO3           5.549e-06   5.565e-06    -5.256    -5.255     0.001    -14.60
-   CO3-2           3.154e-06   2.043e-06    -5.501    -5.690    -0.189     -4.97
-   NaHCO3          5.686e-07   5.702e-07    -6.245    -6.244     0.001      1.80
-   NaCO3-          9.455e-08   8.448e-08    -7.024    -7.073    -0.049     -0.90
+   HCO3-           5.089e-04   4.565e-04    -3.293    -3.341    -0.047     24.67
+   CO2             1.074e-05   1.076e-05    -4.969    -4.968     0.001     34.43
+   CaHCO3+         1.051e-05   9.443e-06    -4.979    -5.025    -0.046      9.73
+   CaCO3           5.547e-06   5.563e-06    -5.256    -5.255     0.001    -14.60
+   CO3-2           3.154e-06   2.042e-06    -5.501    -5.690    -0.189     -3.73
+   NaHCO3          6.745e-07   6.789e-07    -6.171    -6.168     0.003     28.00
    FeHCO3+         5.705e-10   5.097e-10    -9.244    -9.293    -0.049     (0)  
-   FeCO3           5.455e-10   5.471e-10    -9.263    -9.262     0.001     (0)  
+   FeCO3           5.454e-10   5.470e-10    -9.263    -9.262     0.001     (0)  
    (CO2)2          2.119e-12   2.125e-12   -11.674   -11.673     0.001     68.87
 Ca            2.936e-03
-   Ca+2            2.506e-03   1.622e-03    -2.601    -2.790    -0.189    -17.90
-   CaSO4           4.136e-04   4.147e-04    -3.383    -3.382     0.001      7.50
-   CaHCO3+         1.051e-05   9.446e-06    -4.978    -5.025    -0.046      9.73
-   CaCO3           5.549e-06   5.565e-06    -5.256    -5.255     0.001    -14.60
-   CaOH+           2.874e-08   2.567e-08    -7.542    -7.591    -0.049     (0)  
-   CaHSO4+         3.198e-11   2.858e-11   -10.495   -10.544    -0.049     (0)  
+   Ca+2            2.506e-03   1.621e-03    -2.601    -2.790    -0.189    -17.90
+   CaSO4           4.140e-04   4.152e-04    -3.383    -3.382     0.001      7.50
+   CaHCO3+         1.051e-05   9.443e-06    -4.979    -5.025    -0.046      9.73
+   CaCO3           5.547e-06   5.563e-06    -5.256    -5.255     0.001    -14.60
+   CaOH+           2.873e-08   2.567e-08    -7.542    -7.591    -0.049     (0)  
+   CaHSO4+         3.202e-11   2.861e-11   -10.495   -10.544    -0.049     (0)  
 Cl            2.500e-03
    Cl-             2.500e-03   2.230e-03    -2.602    -2.652    -0.050     18.15
-   FeCl+           3.847e-11   3.437e-11   -10.415   -10.464    -0.049     (0)  
+   FeCl+           3.846e-11   3.436e-11   -10.415   -10.464    -0.049     (0)  
+   HCl             7.956e-12   8.052e-12   -11.099   -11.094     0.005     (0)  
    FeCl+2          1.205e-26   7.758e-27   -25.919   -26.110    -0.191     (0)  
-   FeCl2+          8.626e-29   7.727e-29   -28.064   -28.112    -0.048     (0)  
+   FeCl2+          8.626e-29   7.728e-29   -28.064   -28.112    -0.048     (0)  
    FeCl3           1.718e-32   1.723e-32   -31.765   -31.764     0.001     (0)  
 Fe(2)         2.149e-08
-   Fe+2            1.711e-08   1.117e-08    -7.767    -7.952    -0.185    -21.90
-   FeSO4           2.847e-09   2.855e-09    -8.546    -8.544     0.001     18.97
+   Fe+2            1.711e-08   1.116e-08    -7.767    -7.952    -0.185    -21.90
+   FeSO4           2.851e-09   2.859e-09    -8.545    -8.544     0.001     18.97
    FeHCO3+         5.705e-10   5.097e-10    -9.244    -9.293    -0.049     (0)  
-   FeCO3           5.455e-10   5.471e-10    -9.263    -9.262     0.001     (0)  
-   FeOH+           3.760e-10   3.368e-10    -9.425    -9.473    -0.048     (0)  
-   FeCl+           3.847e-11   3.437e-11   -10.415   -10.464    -0.049     (0)  
-   Fe(OH)2         2.727e-13   2.734e-13   -12.564   -12.563     0.001     (0)  
-   Fe(OH)3-        1.082e-15   9.691e-16   -14.966   -15.014    -0.048     (0)  
-   FeHSO4+         2.202e-16   1.967e-16   -15.657   -15.706    -0.049     (0)  
-   Fe(HS)2         2.776e-18   2.784e-18   -17.557   -17.555     0.001     (0)  
-   Fe(HS)3-        1.795e-25   1.604e-25   -24.746   -24.795    -0.049     (0)  
+   FeCO3           5.454e-10   5.470e-10    -9.263    -9.262     0.001     (0)  
+   FeOH+           3.759e-10   3.367e-10    -9.425    -9.473    -0.048     (0)  
+   FeCl+           3.846e-11   3.436e-11   -10.415   -10.464    -0.049     (0)  
+   Fe(OH)2         2.726e-13   2.734e-13   -12.564   -12.563     0.001     (0)  
+   Fe(OH)3-        1.082e-15   9.689e-16   -14.966   -15.014    -0.048     (0)  
+   FeHSO4+         2.205e-16   1.970e-16   -15.657   -15.706    -0.049     (0)  
+   Fe(HS)2         2.775e-18   2.783e-18   -17.557   -17.555     0.001     (0)  
+   Fe(HS)3-        1.794e-25   1.603e-25   -24.746   -24.795    -0.049     (0)  
 Fe(3)         3.263e-14
    Fe(OH)3         2.746e-14   2.754e-14   -13.561   -13.560     0.001     (0)  
-   Fe(OH)4-        2.671e-15   2.396e-15   -14.573   -14.621    -0.047     (0)  
+   Fe(OH)4-        2.670e-15   2.396e-15   -14.573   -14.621    -0.047     (0)  
    Fe(OH)2+        2.498e-15   2.241e-15   -14.602   -14.650    -0.047     (0)  
    FeOH+2          1.102e-19   7.095e-20   -18.958   -19.149    -0.191     (0)  
-   FeSO4+          2.028e-24   1.817e-24   -23.693   -23.741    -0.048     (0)  
-   Fe+3            2.781e-25   1.152e-25   -24.556   -24.939    -0.383     (0)  
-   Fe(SO4)2-       6.397e-26   5.715e-26   -25.194   -25.243    -0.049     (0)  
+   FeSO4+          2.031e-24   1.819e-24   -23.692   -23.740    -0.048     (0)  
+   Fe+3            2.782e-25   1.152e-25   -24.556   -24.939    -0.383     (0)  
+   Fe(SO4)2-       6.414e-26   5.731e-26   -25.193   -25.242    -0.049     (0)  
    FeCl+2          1.205e-26   7.758e-27   -25.919   -26.110    -0.191     (0)  
-   FeCl2+          8.626e-29   7.727e-29   -28.064   -28.112    -0.048     (0)  
-   FeHSO4+2        8.003e-32   5.099e-32   -31.097   -31.293    -0.196     (0)  
+   FeCl2+          8.626e-29   7.728e-29   -28.064   -28.112    -0.048     (0)  
+   FeHSO4+2        8.015e-32   5.106e-32   -31.096   -31.292    -0.196     (0)  
    FeCl3           1.718e-32   1.723e-32   -31.765   -31.764     0.001     (0)  
-   Fe2(OH)2+4      8.224e-37   1.355e-37   -36.085   -36.868    -0.783     (0)  
+   Fe2(OH)2+4      8.227e-37   1.355e-37   -36.085   -36.868    -0.783     (0)  
    Fe3(OH)4+5      0.000e+00   0.000e+00   -47.974   -49.198    -1.224     (0)  
 H(0)          1.329e-11
-   H2              6.645e-12   6.664e-12   -11.178   -11.176     0.001     28.61
+   H2              6.643e-12   6.661e-12   -11.178   -11.176     0.001     28.61
 Na            2.500e-03
-   Na+             2.482e-03   2.221e-03    -2.605    -2.653    -0.048     -1.36
-   NaSO4-          1.785e-05   1.601e-05    -4.748    -4.796    -0.047     14.42
-   NaHCO3          5.686e-07   5.702e-07    -6.245    -6.244     0.001      1.80
-   NaCO3-          9.455e-08   8.448e-08    -7.024    -7.073    -0.049     -0.90
-   NaOH            2.138e-19   2.144e-19   -18.670   -18.669     0.001     (0)  
+   Na+             2.485e-03   2.224e-03    -2.605    -2.653    -0.048     -1.36
+   NaSO4-          1.425e-05   1.251e-05    -4.846    -4.903    -0.056     14.91
+   NaHCO3          6.745e-07   6.789e-07    -6.171    -6.168     0.003     28.00
+   NaOH            2.141e-19   2.147e-19   -18.669   -18.668     0.001     (0)  
 O(0)          0.000e+00
-   O2              0.000e+00   0.000e+00   -70.029   -70.028     0.001     30.40
+   O2              0.000e+00   0.000e+00   -70.029   -70.027     0.001     30.40
 S(-2)         6.419e-10
-   HS-             5.936e-10   5.290e-10    -9.227    -9.277    -0.050     20.68
-   H2S             4.834e-11   4.848e-11   -10.316   -10.314     0.001     37.16
-   S-2             9.463e-15   6.095e-15   -14.024   -14.215    -0.191     (0)  
-   Fe(HS)2         2.776e-18   2.784e-18   -17.557   -17.555     0.001     (0)  
-   Fe(HS)3-        1.795e-25   1.604e-25   -24.746   -24.795    -0.049     (0)  
+   HS-             5.935e-10   5.289e-10    -9.227    -9.277    -0.050     20.68
+   H2S             4.834e-11   4.847e-11   -10.316   -10.315     0.001     36.27
+   S-2             9.463e-15   6.094e-15   -14.024   -14.215    -0.191     (0)  
+   Fe(HS)2         2.775e-18   2.783e-18   -17.557   -17.555     0.001     (0)  
+   (H2S)2          1.235e-22   1.238e-22   -21.908   -21.907     0.001     30.09
+   Fe(HS)3-        1.794e-25   1.603e-25   -24.746   -24.795    -0.049     (0)  
 S(6)          2.667e-03
-   SO4-2           2.235e-03   1.438e-03    -2.651    -2.842    -0.192     14.81
-   CaSO4           4.136e-04   4.147e-04    -3.383    -3.382     0.001      7.50
-   NaSO4-          1.785e-05   1.601e-05    -4.748    -4.796    -0.047     14.42
-   FeSO4           2.847e-09   2.855e-09    -8.546    -8.544     0.001     18.97
-   HSO4-           1.640e-09   1.466e-09    -8.785    -8.834    -0.049     40.35
-   CaHSO4+         3.198e-11   2.858e-11   -10.495   -10.544    -0.049     (0)  
-   FeHSO4+         2.202e-16   1.967e-16   -15.657   -15.706    -0.049     (0)  
-   FeSO4+          2.028e-24   1.817e-24   -23.693   -23.741    -0.048     (0)  
-   Fe(SO4)2-       6.397e-26   5.715e-26   -25.194   -25.243    -0.049     (0)  
-   FeHSO4+2        8.003e-32   5.099e-32   -31.097   -31.293    -0.196     (0)  
+   SO4-2           2.238e-03   1.440e-03    -2.650    -2.842    -0.192     15.09
+   CaSO4           4.140e-04   4.152e-04    -3.383    -3.382     0.001      7.50
+   NaSO4-          1.425e-05   1.251e-05    -4.846    -4.903    -0.056     14.91
+   FeSO4           2.851e-09   2.859e-09    -8.545    -8.544     0.001     18.97
+   HSO4-           1.643e-09   1.467e-09    -8.784    -8.833    -0.049     40.35
+   CaHSO4+         3.202e-11   2.861e-11   -10.495   -10.544    -0.049     (0)  
+   FeHSO4+         2.205e-16   1.970e-16   -15.657   -15.706    -0.049     (0)  
+   FeSO4+          2.031e-24   1.819e-24   -23.692   -23.740    -0.048     (0)  
+   Fe(SO4)2-       6.414e-26   5.731e-26   -25.193   -25.242    -0.049     (0)  
+   FeHSO4+2        8.015e-32   5.106e-32   -31.096   -31.292    -0.196     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
@@ -618,15 +623,17 @@ S(6)          2.667e-03
   Gypsum           -1.05     -5.63   -4.58  CaSO4:2H2O
   H2(g)            -8.08    -11.18   -3.10  H2
   H2O(g)           -1.50     -0.00    1.50  H2O
-  H2S(g)           -9.26    -17.26   -7.99  H2S
-  Halite           -6.88     -5.31    1.57  NaCl
+  H2S(g)           -9.32    -17.26   -7.94  H2S
+  Halite           -6.87     -5.30    1.57  NaCl
   Hematite          2.01     -2.00   -4.01  Fe2O3
   Mackinawite      -4.60     -9.25   -4.65  FeS
   Melanterite      -8.59    -10.79   -2.21  FeSO4:7H2O
-  O2(g)           -67.14    -70.03   -2.89  O2
-  Pyrite           -0.00    -18.48  -18.48  FeS2
+  Mirabilite       -6.91     -8.15   -1.24  Na2SO4:10H2O
+  O2(g)           -67.13    -70.03   -2.89  O2
+  Pyrite            0.00    -18.48  -18.48  FeS2
   Siderite         -2.75    -13.64  -10.89  FeCO3
   Sulfur           -7.17     -2.29    4.88  S
+  Thenardite       -7.85     -8.15   -0.30  Na2SO4
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -668,7 +675,7 @@ Pyrite            0.00   -18.48    -18.48    1.000e+01   9.997e+00  -2.667e-03
 
 	Elements           Molality       Moles
 
-	C                 4.510e-04   4.510e-04
+	C                 4.511e-04   4.511e-04
 	Ca                5.558e-03   5.558e-03
 	Cl                5.000e-03   5.000e-03
 	Fe                3.488e-08   3.488e-08
@@ -679,15 +686,16 @@ Pyrite            0.00   -18.48    -18.48    1.000e+01   9.997e+00  -2.667e-03
 
                                        pH  =   7.881      Charge balance
                                        pe  =  -3.812      Adjusted to redox equilibrium
-      Specific Conductance (�S/cm,  25�C)  = 1562
-                          Density (g/cm�)  =   0.99801
+      Specific Conductance (µS/cm,  25°C)  = 1564
+                          Density (g/cm³)  =   0.99801
                                Volume (L)  =   1.00303
+                        Viscosity (mPa s)  =   0.89416
                         Activity of water  =   1.000
-                 Ionic strength (mol/kgw)  =   2.254e-02
+                 Ionic strength (mol/kgw)  =   2.256e-02
                        Mass of water (kg)  =   1.000e+00
                  Total alkalinity (eq/kg)  =   4.491e-04
-                       Total CO2 (mol/kg)  =   4.510e-04
-                         Temperature (�C)  =  25.00
+                       Total CO2 (mol/kg)  =   4.511e-04
+                         Temperature (°C)  =  25.00
                   Electrical balance (eq)  =  -1.217e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
                                Iterations  =  25
@@ -697,90 +705,90 @@ Pyrite            0.00   -18.48    -18.48    1.000e+01   9.997e+00  -2.667e-03
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm�/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
-   OH-             8.937e-07   7.689e-07    -6.049    -6.114    -0.065     -3.97
+   OH-             8.939e-07   7.690e-07    -6.049    -6.114    -0.065     -3.97
    H+              1.487e-08   1.316e-08    -7.828    -7.881    -0.053      0.00
    H2O             5.551e+01   9.997e-01     1.744    -0.000     0.000     18.07
-C(-4)         7.425e-14
-   CH4             7.425e-14   7.463e-14   -13.129   -13.127     0.002     35.46
-C(4)          4.510e-04
-   HCO3-           4.179e-04   3.636e-04    -3.379    -3.439    -0.060     24.84
-   CaHCO3+         1.359e-05   1.186e-05    -4.867    -4.926    -0.059      9.76
-   CO2             1.070e-05   1.076e-05    -4.970    -4.968     0.002     34.43
-   CaCO3           5.536e-06   5.565e-06    -5.257    -5.255     0.002    -14.60
-   CO3-2           2.262e-06   1.296e-06    -5.646    -5.887    -0.242     -4.81
-   NaHCO3          8.714e-07   8.760e-07    -6.060    -6.058     0.002      1.80
-   NaCO3-          1.196e-07   1.034e-07    -6.922    -6.986    -0.063     -0.82
-   FeHCO3+         6.513e-10   5.632e-10    -9.186    -9.249    -0.063     (0)  
-   FeCO3           4.790e-10   4.815e-10    -9.320    -9.317     0.002     (0)  
+C(-4)         7.410e-14
+   CH4             7.410e-14   7.448e-14   -13.130   -13.128     0.002     35.46
+C(4)          4.511e-04
+   HCO3-           4.180e-04   3.636e-04    -3.379    -3.439    -0.060     24.74
+   CaHCO3+         1.358e-05   1.185e-05    -4.867    -4.926    -0.059      9.76
+   CO2             1.072e-05   1.076e-05    -4.970    -4.968     0.001     34.43
+   CaCO3           5.534e-06   5.563e-06    -5.257    -5.255     0.002    -14.60
+   CO3-2           2.263e-06   1.296e-06    -5.645    -5.887    -0.242     -3.56
+   NaHCO3          1.031e-06   1.044e-06    -5.987    -5.981     0.005     28.00
+   FeHCO3+         6.511e-10   5.630e-10    -9.186    -9.250    -0.063     (0)  
+   FeCO3           4.789e-10   4.814e-10    -9.320    -9.318     0.002     (0)  
    (CO2)2          2.114e-12   2.125e-12   -11.675   -11.673     0.002     68.87
 Ca            5.558e-03
-   Ca+2            4.463e-03   2.556e-03    -2.350    -2.592    -0.242    -17.79
-   CaSO4           1.076e-03   1.082e-03    -2.968    -2.966     0.002      7.50
-   CaHCO3+         1.359e-05   1.186e-05    -4.867    -4.926    -0.059      9.76
-   CaCO3           5.536e-06   5.565e-06    -5.257    -5.255     0.002    -14.60
-   CaOH+           3.727e-08   3.223e-08    -7.429    -7.492    -0.063     (0)  
-   CaHSO4+         1.082e-10   9.356e-11    -9.966   -10.029    -0.063     (0)  
+   Ca+2            4.461e-03   2.555e-03    -2.351    -2.593    -0.242    -17.79
+   CaSO4           1.078e-03   1.083e-03    -2.967    -2.965     0.002      7.50
+   CaHCO3+         1.358e-05   1.185e-05    -4.867    -4.926    -0.059      9.76
+   CaCO3           5.534e-06   5.563e-06    -5.257    -5.255     0.002    -14.60
+   CaOH+           3.726e-08   3.222e-08    -7.429    -7.492    -0.063     (0)  
+   CaHSO4+         1.084e-10   9.369e-11    -9.965   -10.028    -0.063     (0)  
 Cl            5.000e-03
    Cl-             5.000e-03   4.309e-03    -2.301    -2.366    -0.065     18.19
-   FeCl+           1.066e-10   9.214e-11    -9.972   -10.036    -0.063     (0)  
-   FeCl+2          5.224e-26   2.967e-26   -25.282   -25.528    -0.246     (0)  
-   FeCl2+          6.579e-28   5.711e-28   -27.182   -27.243    -0.061     (0)  
-   FeCl3           2.448e-31   2.461e-31   -30.611   -30.609     0.002     (0)  
+   FeCl+           1.065e-10   9.209e-11    -9.973   -10.036    -0.063     (0)  
+   HCl             1.910e-11   1.953e-11   -10.719   -10.709     0.010     (0)  
+   FeCl+2          5.223e-26   2.966e-26   -25.282   -25.528    -0.246     (0)  
+   FeCl2+          6.577e-28   5.709e-28   -27.182   -27.243    -0.061     (0)  
+   FeCl3           2.447e-31   2.460e-31   -30.611   -30.609     0.002     (0)  
 Fe(2)         3.488e-08
-   Fe+2            2.669e-08   1.549e-08    -7.574    -7.810    -0.236    -21.80
-   FeSO4           6.520e-09   6.554e-09    -8.186    -8.183     0.002     18.97
-   FeHCO3+         6.513e-10   5.632e-10    -9.186    -9.249    -0.063     (0)  
-   FeCO3           4.790e-10   4.815e-10    -9.320    -9.317     0.002     (0)  
-   FeOH+           4.286e-10   3.721e-10    -9.368    -9.429    -0.061     (0)  
-   FeCl+           1.066e-10   9.214e-11    -9.972   -10.036    -0.063     (0)  
-   Fe(OH)2         2.394e-13   2.406e-13   -12.621   -12.619     0.002     (0)  
-   Fe(OH)3-        7.823e-16   6.791e-16   -15.107   -15.168    -0.061     (0)  
-   FeHSO4+         6.556e-16   5.669e-16   -15.183   -15.247    -0.063     (0)  
-   Fe(HS)2         2.145e-18   2.156e-18   -17.669   -17.666     0.002     (0)  
-   Fe(HS)3-        1.073e-25   9.278e-26   -24.969   -25.033    -0.063     (0)  
+   Fe+2            2.668e-08   1.548e-08    -7.574    -7.810    -0.236    -21.80
+   FeSO4           6.531e-09   6.565e-09    -8.185    -8.183     0.002     18.97
+   FeHCO3+         6.511e-10   5.630e-10    -9.186    -9.250    -0.063     (0)  
+   FeCO3           4.789e-10   4.814e-10    -9.320    -9.318     0.002     (0)  
+   FeOH+           4.285e-10   3.720e-10    -9.368    -9.429    -0.061     (0)  
+   FeCl+           1.065e-10   9.209e-11    -9.973   -10.036    -0.063     (0)  
+   Fe(OH)2         2.393e-13   2.406e-13   -12.621   -12.619     0.002     (0)  
+   Fe(OH)3-        7.823e-16   6.790e-16   -15.107   -15.168    -0.061     (0)  
+   FeHSO4+         6.566e-16   5.677e-16   -15.183   -15.246    -0.063     (0)  
+   Fe(HS)2         2.144e-18   2.155e-18   -17.669   -17.667     0.002     (0)  
+   Fe(HS)3-        1.072e-25   9.273e-26   -24.970   -25.033    -0.063     (0)  
 Fe(3)         3.282e-14
    Fe(OH)3         2.739e-14   2.753e-14   -13.562   -13.560     0.002     (0)  
-   Fe(OH)2+        3.234e-15   2.813e-15   -14.490   -14.551    -0.060     (0)  
-   Fe(OH)4-        2.193e-15   1.908e-15   -14.659   -14.720    -0.060     (0)  
-   FeOH+2          1.969e-19   1.118e-19   -18.706   -18.951    -0.246     (0)  
-   FeSO4+          6.852e-24   5.948e-24   -23.164   -23.226    -0.061     (0)  
-   Fe+3            6.843e-25   2.280e-25   -24.165   -24.642    -0.477     (0)  
-   Fe(SO4)2-       3.581e-25   3.097e-25   -24.446   -24.509    -0.063     (0)  
-   FeCl+2          5.224e-26   2.967e-26   -25.282   -25.528    -0.246     (0)  
-   FeCl2+          6.579e-28   5.711e-28   -27.182   -27.243    -0.061     (0)  
-   FeHSO4+2        3.749e-31   2.096e-31   -30.426   -30.679    -0.253     (0)  
-   FeCl3           2.448e-31   2.461e-31   -30.611   -30.609     0.002     (0)  
-   Fe2(OH)2+4      3.445e-36   3.366e-37   -35.463   -36.473    -1.010     (0)  
-   Fe3(OH)4+5      0.000e+00   0.000e+00   -47.125   -48.704    -1.578     (0)  
-H(0)          1.027e-11
-   H2              5.133e-12   5.160e-12   -11.290   -11.287     0.002     28.61
+   Fe(OH)2+        3.233e-15   2.813e-15   -14.490   -14.551    -0.060     (0)  
+   Fe(OH)4-        2.193e-15   1.908e-15   -14.659   -14.719    -0.060     (0)  
+   FeOH+2          1.969e-19   1.118e-19   -18.706   -18.952    -0.246     (0)  
+   FeSO4+          6.864e-24   5.959e-24   -23.163   -23.225    -0.061     (0)  
+   Fe+3            6.842e-25   2.279e-25   -24.165   -24.642    -0.477     (0)  
+   Fe(SO4)2-       3.595e-25   3.109e-25   -24.444   -24.507    -0.063     (0)  
+   FeCl+2          5.223e-26   2.966e-26   -25.282   -25.528    -0.246     (0)  
+   FeCl2+          6.577e-28   5.709e-28   -27.182   -27.243    -0.061     (0)  
+   FeHSO4+2        3.756e-31   2.099e-31   -30.425   -30.678    -0.253     (0)  
+   FeCl3           2.447e-31   2.460e-31   -30.611   -30.609     0.002     (0)  
+   Fe2(OH)2+4      3.446e-36   3.365e-37   -35.463   -36.473    -1.010     (0)  
+   Fe3(OH)4+5      0.000e+00   0.000e+00   -47.125   -48.704    -1.579     (0)  
+H(0)          1.026e-11
+   H2              5.130e-12   5.157e-12   -11.290   -11.288     0.002     28.61
 Na            5.000e-03
-   Na+             4.940e-03   4.284e-03    -2.306    -2.368    -0.062     -1.31
-   NaSO4-          5.873e-05   5.109e-05    -4.231    -4.292    -0.060     14.77
-   NaHCO3          8.714e-07   8.760e-07    -6.060    -6.058     0.002      1.80
-   NaCO3-          1.196e-07   1.034e-07    -6.922    -6.986    -0.063     -0.82
-   NaOH            3.277e-19   3.294e-19   -18.484   -18.482     0.002     (0)  
+   Na+             4.951e-03   4.293e-03    -2.305    -2.367    -0.062     -1.31
+   NaSO4-          4.771e-05   3.999e-05    -4.321    -4.398    -0.077     15.13
+   NaHCO3          1.031e-06   1.044e-06    -5.987    -5.981     0.005     28.00
+   NaOH            3.285e-19   3.302e-19   -18.484   -18.481     0.002     (0)  
 O(0)          0.000e+00
-   O2              0.000e+00   0.000e+00   -69.808   -69.806     0.002     30.40
+   O2              0.000e+00   0.000e+00   -69.807   -69.805     0.002     30.40
 S(-2)         5.046e-10
    HS-             4.593e-10   3.952e-10    -9.338    -9.403    -0.065     20.71
-   H2S             4.523e-11   4.547e-11   -10.345   -10.342     0.002     37.16
-   S-2             6.387e-15   3.627e-15   -14.195   -14.440    -0.246     (0)  
-   Fe(HS)2         2.145e-18   2.156e-18   -17.669   -17.666     0.002     (0)  
-   Fe(HS)3-        1.073e-25   9.278e-26   -24.969   -25.033    -0.063     (0)  
+   H2S             4.522e-11   4.546e-11   -10.345   -10.342     0.002     36.27
+   S-2             6.389e-15   3.628e-15   -14.195   -14.440    -0.246     (0)  
+   Fe(HS)2         2.144e-18   2.155e-18   -17.669   -17.667     0.002     (0)  
+   (H2S)2          1.083e-22   1.089e-22   -21.965   -21.963     0.002     30.09
+   Fe(HS)3-        1.072e-25   9.273e-26   -24.970   -25.033    -0.063     (0)  
 S(6)          5.333e-03
-   SO4-2           4.199e-03   2.380e-03    -2.377    -2.624    -0.247     14.96
-   CaSO4           1.076e-03   1.082e-03    -2.968    -2.966     0.002      7.50
-   NaSO4-          5.873e-05   5.109e-05    -4.231    -4.292    -0.060     14.77
-   FeSO4           6.520e-09   6.554e-09    -8.186    -8.183     0.002     18.97
-   HSO4-           3.520e-09   3.044e-09    -8.453    -8.517    -0.063     40.39
-   CaHSO4+         1.082e-10   9.356e-11    -9.966   -10.029    -0.063     (0)  
-   FeHSO4+         6.556e-16   5.669e-16   -15.183   -15.247    -0.063     (0)  
-   FeSO4+          6.852e-24   5.948e-24   -23.164   -23.226    -0.061     (0)  
-   Fe(SO4)2-       3.581e-25   3.097e-25   -24.446   -24.509    -0.063     (0)  
-   FeHSO4+2        3.749e-31   2.096e-31   -30.426   -30.679    -0.253     (0)  
+   SO4-2           4.208e-03   2.384e-03    -2.376    -2.623    -0.247     15.24
+   CaSO4           1.078e-03   1.083e-03    -2.967    -2.965     0.002      7.50
+   NaSO4-          4.771e-05   3.999e-05    -4.321    -4.398    -0.077     15.13
+   FeSO4           6.531e-09   6.565e-09    -8.185    -8.183     0.002     18.97
+   HSO4-           3.528e-09   3.050e-09    -8.453    -8.516    -0.063     40.39
+   CaHSO4+         1.084e-10   9.369e-11    -9.965   -10.028    -0.063     (0)  
+   FeHSO4+         6.566e-16   5.677e-16   -15.183   -15.246    -0.063     (0)  
+   FeSO4+          6.864e-24   5.959e-24   -23.163   -23.225    -0.061     (0)  
+   Fe(SO4)2-       3.595e-25   3.109e-25   -24.444   -24.507    -0.063     (0)  
+   FeHSO4+2        3.756e-31   2.099e-31   -30.425   -30.678    -0.253     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
@@ -797,15 +805,17 @@ S(6)          5.333e-03
   Gypsum           -0.63     -5.22   -4.58  CaSO4:2H2O
   H2(g)            -8.19    -11.29   -3.10  H2
   H2O(g)           -1.50     -0.00    1.50  H2O
-  H2S(g)           -9.29    -17.28   -7.99  H2S
+  H2S(g)           -9.35    -17.28   -7.94  H2S
   Halite           -6.30     -4.73    1.57  NaCl
   Hematite          2.01     -2.00   -4.01  Fe2O3
   Mackinawite      -4.68     -9.33   -4.65  FeS
-  Melanterite      -8.23    -10.43   -2.21  FeSO4:7H2O
+  Melanterite      -8.22    -10.43   -2.21  FeSO4:7H2O
+  Mirabilite       -6.12     -7.36   -1.24  Na2SO4:10H2O
   O2(g)           -66.91    -69.81   -2.89  O2
   Pyrite            0.00    -18.48  -18.48  FeS2
   Siderite         -2.81    -13.70  -10.89  FeCO3
   Sulfur           -7.09     -2.20    4.88  S
+  Thenardite       -7.06     -7.36   -0.30  Na2SO4
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -841,16 +851,16 @@ CO2(g)           -3.50    -4.97     -1.47    1.000e+01   1.002e+01   1.582e-02
 Calcite           0.00    -8.48     -8.48    1.000e+01   9.984e+00  -1.617e-02
 Goethite          0.00    -1.00     -1.00    1.000e+01   1.001e+01   8.000e-03
 Gypsum           -0.01    -4.59     -4.58    0.000e+00           0   0.000e+00
-Pyrite           -0.00   -18.48    -18.48    1.000e+01   9.992e+00  -8.000e-03
+Pyrite            0.00   -18.48    -18.48    1.000e+01   9.992e+00  -8.000e-03
 
 -----------------------------Solution composition------------------------------
 
 	Elements           Molality       Moles
 
-	C                 3.506e-04   3.506e-04
+	C                 3.509e-04   3.509e-04
 	Ca                1.618e-02   1.617e-02
 	Cl                1.500e-02   1.500e-02
-	Fe                8.188e-08   8.187e-08
+	Fe                8.187e-08   8.187e-08
 	Na                1.500e-02   1.500e-02
 	S                 1.600e-02   1.600e-02
 
@@ -858,15 +868,16 @@ Pyrite           -0.00   -18.48    -18.48    1.000e+01   9.992e+00  -8.000e-03
 
                                        pH  =   7.725      Charge balance
                                        pe  =  -3.573      Adjusted to redox equilibrium
-      Specific Conductance (�S/cm,  25�C)  = 4056
-                          Density (g/cm�)  =   0.99985
+      Specific Conductance (µS/cm,  25°C)  = 4079
+                          Density (g/cm³)  =   0.99984
                                Volume (L)  =   1.00316
+                        Viscosity (mPa s)  =   0.89935
                         Activity of water  =   0.999
-                 Ionic strength (mol/kgw)  =   6.087e-02
+                 Ionic strength (mol/kgw)  =   6.093e-02
                        Mass of water (kg)  =   9.999e-01
                  Total alkalinity (eq/kg)  =   3.478e-04
-                       Total CO2 (mol/kg)  =   3.506e-04
-                         Temperature (�C)  =  25.00
+                       Total CO2 (mol/kg)  =   3.509e-04
+                         Temperature (°C)  =  25.00
                   Electrical balance (eq)  =  -1.211e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
                                Iterations  =  25
@@ -876,96 +887,96 @@ Pyrite           -0.00   -18.48    -18.48    1.000e+01   9.992e+00  -8.000e-03
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm�/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
-   OH-             6.730e-07   5.370e-07    -6.172    -6.270    -0.098     -3.84
-   H+              2.226e-08   1.883e-08    -7.652    -7.725    -0.073      0.00
+   OH-             6.733e-07   5.372e-07    -6.172    -6.270    -0.098     -3.84
+   H+              2.226e-08   1.882e-08    -7.653    -7.725    -0.073      0.00
    H2O             5.551e+01   9.990e-01     1.744    -0.000     0.000     18.07
-C(-4)         1.593e-14
-   CH4             1.593e-14   1.615e-14   -13.798   -13.792     0.006     35.46
-C(4)          3.506e-04
-   HCO3-           3.106e-04   2.539e-04    -3.508    -3.595    -0.088     25.02
-   CaHCO3+         2.062e-05   1.697e-05    -4.686    -4.770    -0.085      9.81
-   CO2             1.061e-05   1.076e-05    -4.974    -4.968     0.006     34.43
-   CaCO3           5.487e-06   5.565e-06    -5.261    -5.255     0.006    -14.60
-   NaHCO3          1.678e-06   1.701e-06    -5.775    -5.769     0.006      1.80
-   CO3-2           1.416e-06   6.324e-07    -5.849    -6.199    -0.350     -4.43
-   NaCO3-          1.733e-07   1.403e-07    -6.761    -6.853    -0.092     -0.55
-   FeHCO3+         8.222e-10   6.659e-10    -9.085    -9.177    -0.092     (0)  
-   FeCO3           3.923e-10   3.978e-10    -9.406    -9.400     0.006     (0)  
+C(-4)         1.588e-14
+   CH4             1.588e-14   1.611e-14   -13.799   -13.793     0.006     35.46
+C(4)          3.509e-04
+   HCO3-           3.108e-04   2.540e-04    -3.508    -3.595    -0.088     24.93
+   CaHCO3+         2.061e-05   1.696e-05    -4.686    -4.771    -0.085      9.81
+   CO2             1.066e-05   1.076e-05    -4.972    -4.968     0.004     34.43
+   CaCO3           5.486e-06   5.563e-06    -5.261    -5.255     0.006    -14.60
+   NaHCO3          1.966e-06   2.030e-06    -5.706    -5.692     0.014     28.00
+   CO3-2           1.418e-06   6.329e-07    -5.848    -6.199    -0.350     -3.13
+   FeHCO3+         8.217e-10   6.654e-10    -9.085    -9.177    -0.092     (0)  
+   FeCO3           3.922e-10   3.977e-10    -9.407    -9.400     0.006     (0)  
    (CO2)2          2.096e-12   2.125e-12   -11.679   -11.673     0.006     68.87
 Ca            1.618e-02
-   Ca+2            1.168e-02   5.238e-03    -1.933    -2.281    -0.348    -17.57
-   CaSO4           4.473e-03   4.536e-03    -2.349    -2.343     0.006      7.50
-   CaHCO3+         2.062e-05   1.697e-05    -4.686    -4.770    -0.085      9.81
-   CaCO3           5.487e-06   5.565e-06    -5.261    -5.255     0.006    -14.60
-   CaOH+           5.695e-08   4.612e-08    -7.244    -7.336    -0.092     (0)  
-   CaHSO4+         6.933e-10   5.614e-10    -9.159    -9.251    -0.092     (0)  
+   Ca+2            1.167e-02   5.232e-03    -1.933    -2.281    -0.348    -17.57
+   CaSO4           4.483e-03   4.546e-03    -2.348    -2.342     0.006      7.50
+   CaHCO3+         2.061e-05   1.696e-05    -4.686    -4.771    -0.085      9.81
+   CaCO3           5.486e-06   5.563e-06    -5.261    -5.255     0.006    -14.60
+   CaOH+           5.692e-08   4.609e-08    -7.245    -7.336    -0.092     (0)  
+   CaHSO4+         6.946e-10   5.625e-10    -9.158    -9.250    -0.092     (0)  
 Cl            1.500e-02
    Cl-             1.500e-02   1.202e-02    -1.824    -1.920    -0.096     18.27
-   FeCl+           5.373e-10   4.351e-10    -9.270    -9.361    -0.092     (0)  
-   FeCl+2          5.539e-25   2.428e-25   -24.257   -24.615    -0.358     (0)  
-   FeCl2+          1.602e-26   1.304e-26   -25.795   -25.885    -0.090     (0)  
-   FeCl3           1.546e-29   1.567e-29   -28.811   -28.805     0.006     (0)  
-Fe(2)         8.188e-08
-   Fe+2            5.719e-08   2.622e-08    -7.243    -7.581    -0.339    -21.59
-   FeSO4           2.239e-08   2.271e-08    -7.650    -7.644     0.006     18.97
-   FeHCO3+         8.222e-10   6.659e-10    -9.085    -9.177    -0.092     (0)  
-   FeOH+           5.407e-10   4.400e-10    -9.267    -9.357    -0.090     (0)  
-   FeCl+           5.373e-10   4.351e-10    -9.270    -9.361    -0.092     (0)  
-   FeCO3           3.923e-10   3.978e-10    -9.406    -9.400     0.006     (0)  
-   Fe(OH)2         1.959e-13   1.987e-13   -12.708   -12.702     0.006     (0)  
-   FeHSO4+         3.471e-15   2.811e-15   -14.460   -14.551    -0.092     (0)  
-   Fe(OH)3-        4.813e-16   3.916e-16   -15.318   -15.407    -0.090     (0)  
-   Fe(HS)2         1.450e-18   1.470e-18   -17.839   -17.833     0.006     (0)  
-   Fe(HS)3-        4.957e-26   4.014e-26   -25.305   -25.396    -0.092     (0)  
-Fe(3)         3.369e-14
+   FeCl+           5.367e-10   4.346e-10    -9.270    -9.362    -0.092     (0)  
+   HCl             7.342e-11   7.793e-11   -10.134   -10.108     0.026     (0)  
+   FeCl+2          5.534e-25   2.425e-25   -24.257   -24.615    -0.358     (0)  
+   FeCl2+          1.600e-26   1.302e-26   -25.796   -25.885    -0.090     (0)  
+   FeCl3           1.543e-29   1.565e-29   -28.812   -28.805     0.006     (0)  
+Fe(2)         8.187e-08
+   Fe+2            5.714e-08   2.619e-08    -7.243    -7.582    -0.339    -21.59
+   FeSO4           2.244e-08   2.276e-08    -7.649    -7.643     0.006     18.97
+   FeHCO3+         8.217e-10   6.654e-10    -9.085    -9.177    -0.092     (0)  
+   FeOH+           5.403e-10   4.396e-10    -9.267    -9.357    -0.090     (0)  
+   FeCl+           5.367e-10   4.346e-10    -9.270    -9.362    -0.092     (0)  
+   FeCO3           3.922e-10   3.977e-10    -9.407    -9.400     0.006     (0)  
+   Fe(OH)2         1.958e-13   1.986e-13   -12.708   -12.702     0.006     (0)  
+   FeHSO4+         3.477e-15   2.816e-15   -14.459   -14.550    -0.092     (0)  
+   Fe(OH)3-        4.814e-16   3.917e-16   -15.318   -15.407    -0.090     (0)  
+   Fe(HS)2         1.449e-18   1.469e-18   -17.839   -17.833     0.006     (0)  
+   Fe(HS)3-        4.955e-26   4.013e-26   -25.305   -25.397    -0.092     (0)  
+Fe(3)         3.368e-14
    Fe(OH)3         2.713e-14   2.752e-14   -13.567   -13.560     0.006     (0)  
-   Fe(OH)2+        4.924e-15   4.026e-15   -14.308   -14.395    -0.088     (0)  
-   Fe(OH)4-        1.629e-15   1.331e-15   -14.788   -14.876    -0.088     (0)  
-   FeOH+2          5.227e-19   2.291e-19   -18.282   -18.640    -0.358     (0)  
-   FeSO4+          4.390e-23   3.572e-23   -22.358   -22.447    -0.090     (0)  
-   Fe(SO4)2-       4.699e-24   3.806e-24   -23.328   -23.420    -0.092     (0)  
-   Fe+3            3.021e-24   6.689e-25   -23.520   -24.175    -0.655     (0)  
-   FeCl+2          5.539e-25   2.428e-25   -24.257   -24.615    -0.358     (0)  
-   FeCl2+          1.602e-26   1.304e-26   -25.795   -25.885    -0.090     (0)  
-   FeCl3           1.546e-29   1.567e-29   -28.811   -28.805     0.006     (0)  
-   FeHSO4+2        4.188e-30   1.801e-30   -29.378   -29.744    -0.366     (0)  
-   Fe2(OH)2+4      4.131e-35   1.413e-36   -34.384   -35.850    -1.466     (0)  
-   Fe3(OH)4+5      0.000e+00   0.000e+00   -45.635   -47.925    -2.290     (0)  
-H(0)          6.938e-12
-   H2              3.469e-12   3.518e-12   -11.460   -11.454     0.006     28.61
+   Fe(OH)2+        4.923e-15   4.024e-15   -14.308   -14.395    -0.088     (0)  
+   Fe(OH)4-        1.629e-15   1.332e-15   -14.788   -14.876    -0.088     (0)  
+   FeOH+2          5.225e-19   2.290e-19   -18.282   -18.640    -0.358     (0)  
+   FeSO4+          4.399e-23   3.580e-23   -22.357   -22.446    -0.090     (0)  
+   Fe(SO4)2-       4.726e-24   3.827e-24   -23.326   -23.417    -0.092     (0)  
+   Fe+3            3.019e-24   6.681e-25   -23.520   -24.175    -0.655     (0)  
+   FeCl+2          5.534e-25   2.425e-25   -24.257   -24.615    -0.358     (0)  
+   FeCl2+          1.600e-26   1.302e-26   -25.796   -25.885    -0.090     (0)  
+   FeCl3           1.543e-29   1.565e-29   -28.812   -28.805     0.006     (0)  
+   FeHSO4+2        4.196e-30   1.804e-30   -29.377   -29.744    -0.367     (0)  
+   Fe2(OH)2+4      4.129e-35   1.411e-36   -34.384   -35.851    -1.466     (0)  
+   Fe3(OH)4+5      0.000e+00   0.000e+00   -45.635   -47.926    -2.291     (0)  
+H(0)          6.934e-12
+   H2              3.467e-12   3.516e-12   -11.460   -11.454     0.006     28.61
 Na            1.500e-02
-   Na+             1.464e-02   1.191e-02    -1.834    -1.924    -0.090     -1.18
-   NaSO4-          3.557e-04   2.908e-04    -3.449    -3.536    -0.088     15.66
-   NaHCO3          1.678e-06   1.701e-06    -5.775    -5.769     0.006      1.80
-   NaCO3-          1.733e-07   1.403e-07    -6.761    -6.853    -0.092     -0.55
-   NaOH            6.309e-19   6.398e-19   -18.200   -18.194     0.006     (0)  
+   Na+             1.469e-02   1.195e-02    -1.833    -1.922    -0.090     -1.18
+   NaSO4-          3.049e-04   2.282e-04    -3.516    -3.642    -0.126     15.75
+   NaHCO3          1.966e-06   2.030e-06    -5.706    -5.692     0.014     28.00
+   NaOH            6.333e-19   6.423e-19   -18.198   -18.192     0.006     (0)  
 O(0)          0.000e+00
-   O2              0.000e+00   0.000e+00   -69.480   -69.473     0.006     30.40
-S(-2)         3.550e-10
-   HS-             3.143e-10   2.508e-10    -9.503    -9.601    -0.098     20.81
-   H2S             4.071e-11   4.129e-11   -10.390   -10.384     0.006     37.16
-   S-2             3.670e-15   1.609e-15   -14.435   -14.794    -0.358     (0)  
-   Fe(HS)2         1.450e-18   1.470e-18   -17.839   -17.833     0.006     (0)  
-   Fe(HS)3-        4.957e-26   4.014e-26   -25.305   -25.396    -0.092     (0)  
+   O2              0.000e+00   0.000e+00   -69.479   -69.473     0.006     30.40
+S(-2)         3.551e-10
+   HS-             3.144e-10   2.509e-10    -9.503    -9.601    -0.098     20.81
+   H2S             4.071e-11   4.128e-11   -10.390   -10.384     0.006     36.27
+   S-2             3.673e-15   1.610e-15   -14.435   -14.793    -0.358     (0)  
+   Fe(HS)2         1.449e-18   1.469e-18   -17.839   -17.833     0.006     (0)  
+   (H2S)2          8.855e-23   8.980e-23   -22.053   -22.047     0.006     30.09
+   Fe(HS)3-        4.955e-26   4.013e-26   -25.305   -25.397    -0.092     (0)  
 S(6)          1.600e-02
-   SO4-2           1.117e-02   4.870e-03    -1.952    -2.312    -0.361     15.32
-   CaSO4           4.473e-03   4.536e-03    -2.349    -2.343     0.006      7.50
-   NaSO4-          3.557e-04   2.908e-04    -3.449    -3.536    -0.088     15.66
-   FeSO4           2.239e-08   2.271e-08    -7.650    -7.644     0.006     18.97
-   HSO4-           1.101e-08   8.916e-09    -7.958    -8.050    -0.092     40.47
-   CaHSO4+         6.933e-10   5.614e-10    -9.159    -9.251    -0.092     (0)  
-   FeHSO4+         3.471e-15   2.811e-15   -14.460   -14.551    -0.092     (0)  
-   FeSO4+          4.390e-23   3.572e-23   -22.358   -22.447    -0.090     (0)  
-   Fe(SO4)2-       4.699e-24   3.806e-24   -23.328   -23.420    -0.092     (0)  
-   FeHSO4+2        4.188e-30   1.801e-30   -29.378   -29.744    -0.366     (0)  
+   SO4-2           1.121e-02   4.886e-03    -1.950    -2.311    -0.361     15.60
+   CaSO4           4.483e-03   4.546e-03    -2.348    -2.342     0.006      7.50
+   NaSO4-          3.049e-04   2.282e-04    -3.516    -3.642    -0.126     15.75
+   FeSO4           2.244e-08   2.276e-08    -7.649    -7.643     0.006     18.97
+   HSO4-           1.104e-08   8.942e-09    -7.957    -8.049    -0.092     40.47
+   CaHSO4+         6.946e-10   5.625e-10    -9.158    -9.250    -0.092     (0)  
+   FeHSO4+         3.477e-15   2.816e-15   -14.459   -14.550    -0.092     (0)  
+   FeSO4+          4.399e-23   3.580e-23   -22.357   -22.446    -0.090     (0)  
+   Fe(SO4)2-       4.726e-24   3.827e-24   -23.326   -23.417    -0.092     (0)  
+   FeHSO4+2        4.196e-30   1.804e-30   -29.377   -29.744    -0.367     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
-  Anhydrite        -0.32     -4.59   -4.28  CaSO4
+  Anhydrite        -0.31     -4.59   -4.28  CaSO4
   Aragonite        -0.14     -8.48   -8.34  CaCO3
   Calcite           0.00     -8.48   -8.48  CaCO3
   CH4(g)          -10.99    -13.79   -2.80  CH4
@@ -976,15 +987,17 @@ S(6)          1.600e-02
   Gypsum           -0.01     -4.59   -4.58  CaSO4:2H2O
   H2(g)            -8.35    -11.45   -3.10  H2
   H2O(g)           -1.50     -0.00    1.50  H2O
-  H2S(g)           -9.33    -17.33   -7.99  H2S
+  H2S(g)           -9.39    -17.33   -7.94  H2S
   Halite           -5.41     -3.84    1.57  NaCl
   Hematite          2.01     -2.00   -4.01  Fe2O3
   Mackinawite      -4.81     -9.46   -4.65  FeS
   Melanterite      -7.69     -9.90   -2.21  FeSO4:7H2O
+  Mirabilite       -4.92     -6.16   -1.24  Na2SO4:10H2O
   O2(g)           -66.58    -69.47   -2.89  O2
-  Pyrite           -0.00    -18.48  -18.48  FeS2
+  Pyrite            0.00    -18.48  -18.48  FeS2
   Siderite         -2.89    -13.78  -10.89  FeCO3
   Sulfur           -6.96     -2.08    4.88  S
+  Thenardite       -5.86     -6.16   -0.30  Na2SO4
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -1017,128 +1030,129 @@ Reaction 1.
 Phase               SI  log IAP  log K(T, P)   Initial       Final       Delta
 
 CO2(g)           -3.50    -4.97     -1.47    1.000e+01   1.003e+01   2.649e-02
-Calcite           0.00    -8.48     -8.48    1.000e+01   9.973e+00  -2.684e-02
-Goethite          0.00    -1.00     -1.00    1.000e+01   1.001e+01   1.333e-02
-Gypsum            0.00    -4.58     -4.58    0.000e+00   9.591e-03   9.591e-03
-Pyrite           -0.00   -18.48    -18.48    1.000e+01   9.987e+00  -1.333e-02
+Calcite          -0.00    -8.48     -8.48    1.000e+01   9.973e+00  -2.684e-02
+Goethite         -0.00    -1.00     -1.00    1.000e+01   1.001e+01   1.333e-02
+Gypsum            0.00    -4.58     -4.58    0.000e+00   9.631e-03   9.631e-03
+Pyrite            0.00   -18.48    -18.48    1.000e+01   9.987e+00  -1.333e-02
 
 -----------------------------Solution composition------------------------------
 
 	Elements           Molality       Moles
 
-	C                 3.527e-04   3.526e-04
-	Ca                1.726e-02   1.725e-02
+	C                 3.534e-04   3.532e-04
+	Ca                1.722e-02   1.721e-02
 	Cl                2.501e-02   2.500e-02
-	Fe                8.721e-08   8.717e-08
+	Fe                8.704e-08   8.700e-08
 	Na                2.501e-02   2.500e-02
-	S                 1.708e-02   1.708e-02
+	S                 1.704e-02   1.704e-02
 
 ----------------------------Description of solution----------------------------
 
                                        pH  =   7.720      Charge balance
-                                       pe  =  -3.566      Adjusted to redox equilibrium
-      Specific Conductance (�S/cm,  25�C)  = 5259
-                          Density (g/cm�)  =   1.00041
+                                       pe  =  -3.567      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm,  25°C)  = 5286
+                          Density (g/cm³)  =   1.00040
                                Volume (L)  =   1.00294
+                        Viscosity (mPa s)  =   0.90015
                         Activity of water  =   0.999
                  Ionic strength (mol/kgw)  =   7.428e-02
                        Mass of water (kg)  =   9.995e-01
-                 Total alkalinity (eq/kg)  =   3.501e-04
-                       Total CO2 (mol/kg)  =   3.527e-04
-                         Temperature (�C)  =  25.00
-                  Electrical balance (eq)  =  -1.165e-09
+                 Total alkalinity (eq/kg)  =   3.504e-04
+                       Total CO2 (mol/kg)  =   3.534e-04
+                         Temperature (°C)  =  25.00
+                  Electrical balance (eq)  =  -1.163e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
                                Iterations  =  25
-                                  Total H  = 1.109607e+02
-                                  Total O  = 5.554955e+01
+                                  Total H  = 1.109606e+02
+                                  Total O  = 5.554932e+01
 
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm�/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
-   OH-             6.765e-07   5.302e-07    -6.170    -6.276    -0.106     -3.80
-   H+              2.276e-08   1.907e-08    -7.643    -7.720    -0.077      0.00
+   OH-             6.774e-07   5.309e-07    -6.169    -6.275    -0.106     -3.80
+   H+              2.273e-08   1.904e-08    -7.643    -7.720    -0.077      0.00
    H2O             5.551e+01   9.986e-01     1.744    -0.001     0.000     18.07
-C(-4)         1.540e-14
-   CH4             1.540e-14   1.566e-14   -13.813   -13.805     0.007     35.46
-C(4)          3.527e-04
-   HCO3-           3.110e-04   2.507e-04    -3.507    -3.601    -0.094     25.08
-   CaHCO3+         2.116e-05   1.718e-05    -4.674    -4.765    -0.090      9.82
-   CO2             1.058e-05   1.076e-05    -4.976    -4.968     0.007     34.43
-   CaCO3           5.470e-06   5.565e-06    -5.262    -5.255     0.007    -14.60
-   NaHCO3          2.714e-06   2.761e-06    -5.566    -5.559     0.007      1.80
-   CO3-2           1.462e-06   6.166e-07    -5.835    -6.210    -0.375     -4.33
-   NaCO3-          2.817e-07   2.249e-07    -6.550    -6.648    -0.098     -0.46
-   FeHCO3+         8.417e-10   6.718e-10    -9.075    -9.173    -0.098     (0)  
+C(-4)         1.539e-14
+   CH4             1.539e-14   1.566e-14   -13.813   -13.805     0.007     35.46
+C(4)          3.534e-04
+   HCO3-           3.115e-04   2.510e-04    -3.507    -3.600    -0.094     24.99
+   CaHCO3+         2.112e-05   1.715e-05    -4.675    -4.766    -0.090      9.82
+   CO2             1.064e-05   1.076e-05    -4.973    -4.968     0.005     34.43
+   CaCO3           5.469e-06   5.563e-06    -5.262    -5.255     0.007    -14.60
+   NaHCO3          3.170e-06   3.297e-06    -5.499    -5.482     0.017     28.00
+   CO3-2           1.466e-06   6.184e-07    -5.834    -6.209    -0.375     -3.01
+   FeHCO3+         8.404e-10   6.709e-10    -9.075    -9.173    -0.098     (0)  
    FeCO3           3.897e-10   3.964e-10    -9.409    -9.402     0.007     (0)  
    (CO2)2          2.089e-12   2.125e-12   -11.680   -11.673     0.007     68.87
-Ca            1.726e-02
-   Ca+2            1.265e-02   5.372e-03    -1.898    -2.270    -0.372    -17.52
+Ca            1.722e-02
+   Ca+2            1.261e-02   5.355e-03    -1.899    -2.271    -0.372    -17.52
    CaSO4           4.585e-03   4.664e-03    -2.339    -2.331     0.007      7.50
-   CaHCO3+         2.116e-05   1.718e-05    -4.674    -4.765    -0.090      9.82
-   CaCO3           5.470e-06   5.565e-06    -5.262    -5.255     0.007    -14.60
-   CaOH+           5.850e-08   4.670e-08    -7.233    -7.331    -0.098     (0)  
-   CaHSO4+         7.323e-10   5.846e-10    -9.135    -9.233    -0.098     (0)  
+   CaHCO3+         2.112e-05   1.715e-05    -4.675    -4.766    -0.090      9.82
+   CaCO3           5.469e-06   5.563e-06    -5.262    -5.255     0.007    -14.60
+   CaOH+           5.840e-08   4.662e-08    -7.234    -7.331    -0.098     (0)  
+   CaHSO4+         7.313e-10   5.837e-10    -9.136    -9.234    -0.098     (0)  
 Cl            2.501e-02
    Cl-             2.501e-02   1.970e-02    -1.602    -1.706    -0.104     18.30
-   FeCl+           9.131e-10   7.289e-10    -9.039    -9.137    -0.098     (0)  
-   FeCl+2          1.001e-24   4.135e-25   -23.999   -24.384    -0.384     (0)  
-   FeCl2+          4.539e-26   3.639e-26   -25.343   -25.439    -0.096     (0)  
-   FeCl3           7.047e-29   7.169e-29   -28.152   -28.145     0.007     (0)  
-Fe(2)         8.721e-08
-   Fe+2            6.164e-08   2.680e-08    -7.210    -7.572    -0.362    -21.54
-   FeSO4           2.287e-08   2.327e-08    -7.641    -7.633     0.007     18.97
-   FeCl+           9.131e-10   7.289e-10    -9.039    -9.137    -0.098     (0)  
-   FeHCO3+         8.417e-10   6.718e-10    -9.075    -9.173    -0.098     (0)  
-   FeOH+           5.538e-10   4.439e-10    -9.257    -9.353    -0.096     (0)  
+   FeCl+           9.105e-10   7.268e-10    -9.041    -9.139    -0.098     (0)  
+   HCl             1.201e-10   1.292e-10    -9.920    -9.889     0.032     (0)  
+   FeCl+2          9.970e-25   4.117e-25   -24.001   -24.385    -0.384     (0)  
+   FeCl2+          4.520e-26   3.623e-26   -25.345   -25.441    -0.096     (0)  
+   FeCl3           7.017e-29   7.139e-29   -28.154   -28.146     0.007     (0)  
+Fe(2)         8.704e-08
+   Fe+2            6.146e-08   2.672e-08    -7.211    -7.573    -0.362    -21.54
+   FeSO4           2.288e-08   2.328e-08    -7.641    -7.633     0.007     18.97
+   FeCl+           9.105e-10   7.268e-10    -9.041    -9.139    -0.098     (0)  
+   FeHCO3+         8.404e-10   6.709e-10    -9.075    -9.173    -0.098     (0)  
+   FeOH+           5.530e-10   4.433e-10    -9.257    -9.353    -0.096     (0)  
    FeCO3           3.897e-10   3.964e-10    -9.409    -9.402     0.007     (0)  
    Fe(OH)2         1.945e-13   1.979e-13   -12.711   -12.704     0.007     (0)  
-   FeHSO4+         3.653e-15   2.916e-15   -14.437   -14.535    -0.098     (0)  
-   Fe(OH)3-        4.804e-16   3.851e-16   -15.318   -15.414    -0.096     (0)  
-   Fe(HS)2         1.434e-18   1.459e-18   -17.844   -17.836     0.007     (0)  
-   Fe(HS)3-        4.917e-26   3.925e-26   -25.308   -25.406    -0.098     (0)  
-Fe(3)         3.373e-14
+   FeHSO4+         3.649e-15   2.913e-15   -14.438   -14.536    -0.098     (0)  
+   Fe(OH)3-        4.811e-16   3.857e-16   -15.318   -15.414    -0.096     (0)  
+   Fe(HS)2         1.434e-18   1.458e-18   -17.844   -17.836     0.007     (0)  
+   Fe(HS)3-        4.923e-26   3.930e-26   -25.308   -25.406    -0.098     (0)  
+Fe(3)         3.372e-14
    Fe(OH)3         2.704e-14   2.751e-14   -13.568   -13.561     0.007     (0)  
-   Fe(OH)2+        5.058e-15   4.076e-15   -14.296   -14.390    -0.094     (0)  
-   Fe(OH)4-        1.630e-15   1.314e-15   -14.788   -14.881    -0.094     (0)  
-   FeOH+2          5.691e-19   2.350e-19   -18.245   -18.629    -0.384     (0)  
-   FeSO4+          4.641e-23   3.720e-23   -22.333   -22.429    -0.096     (0)  
-   Fe(SO4)2-       4.978e-24   3.974e-24   -23.303   -23.401    -0.098     (0)  
-   Fe+3            3.426e-24   6.949e-25   -23.465   -24.158    -0.693     (0)  
-   FeCl+2          1.001e-24   4.135e-25   -23.999   -24.384    -0.384     (0)  
-   FeCl2+          4.539e-26   3.639e-26   -25.343   -25.439    -0.096     (0)  
-   FeCl3           7.047e-29   7.169e-29   -28.152   -28.145     0.007     (0)  
-   FeHSO4+2        4.678e-30   1.899e-30   -29.330   -29.721    -0.391     (0)  
-   Fe2(OH)2+4      5.471e-35   1.487e-36   -34.262   -35.828    -1.566     (0)  
-   Fe3(OH)4+5      0.000e+00   0.000e+00   -45.451   -47.898    -2.447     (0)  
-H(0)          6.863e-12
-   H2              3.431e-12   3.491e-12   -11.465   -11.457     0.007     28.61
+   Fe(OH)2+        5.051e-15   4.070e-15   -14.297   -14.390    -0.094     (0)  
+   Fe(OH)4-        1.633e-15   1.316e-15   -14.787   -14.881    -0.094     (0)  
+   FeOH+2          5.675e-19   2.344e-19   -18.246   -18.630    -0.384     (0)  
+   FeSO4+          4.636e-23   3.716e-23   -22.334   -22.430    -0.096     (0)  
+   Fe(SO4)2-       4.988e-24   3.982e-24   -23.302   -23.400    -0.098     (0)  
+   Fe+3            3.411e-24   6.920e-25   -23.467   -24.160    -0.693     (0)  
+   FeCl+2          9.970e-25   4.117e-25   -24.001   -24.385    -0.384     (0)  
+   FeCl2+          4.520e-26   3.623e-26   -25.345   -25.441    -0.096     (0)  
+   FeCl3           7.017e-29   7.139e-29   -28.154   -28.146     0.007     (0)  
+   FeHSO4+2        4.667e-30   1.895e-30   -29.331   -29.722    -0.391     (0)  
+   Fe2(OH)2+4      5.440e-35   1.478e-36   -34.264   -35.830    -1.566     (0)  
+   Fe3(OH)4+5      0.000e+00   0.000e+00   -45.454   -47.901    -2.447     (0)  
+H(0)          6.862e-12
+   H2              3.431e-12   3.490e-12   -11.465   -11.457     0.007     28.61
 Na            2.501e-02
-   Na+             2.441e-02   1.958e-02    -1.612    -1.708    -0.096     -1.15
-   NaSO4-          5.946e-04   4.792e-04    -3.226    -3.319    -0.094     15.90
-   NaHCO3          2.714e-06   2.761e-06    -5.566    -5.559     0.007      1.80
-   NaCO3-          2.817e-07   2.249e-07    -6.550    -6.648    -0.098     -0.46
-   NaOH            1.021e-18   1.038e-18   -17.991   -17.984     0.007     (0)  
+   Na+             2.449e-02   1.965e-02    -1.611    -1.707    -0.096     -1.15
+   NaSO4-          5.177e-04   3.759e-04    -3.286    -3.425    -0.139     15.93
+   NaHCO3          3.170e-06   3.297e-06    -5.499    -5.482     0.017     28.00
+   NaOH            1.025e-18   1.043e-18   -17.989   -17.982     0.007     (0)  
 O(0)          0.000e+00
    O2              0.000e+00   0.000e+00   -69.474   -69.467     0.007     30.40
-S(-2)         3.558e-10
-   HS-             3.153e-10   2.471e-10    -9.501    -9.607    -0.106     20.83
-   H2S             4.049e-11   4.119e-11   -10.393   -10.385     0.007     37.16
-   S-2             3.791e-15   1.565e-15   -14.421   -14.805    -0.384     (0)  
-   Fe(HS)2         1.434e-18   1.459e-18   -17.844   -17.836     0.007     (0)  
-   Fe(HS)3-        4.917e-26   3.925e-26   -25.308   -25.406    -0.098     (0)  
-S(6)          1.708e-02
-   SO4-2           1.190e-02   4.882e-03    -1.924    -2.311    -0.387     15.42
+S(-2)         3.562e-10
+   HS-             3.157e-10   2.474e-10    -9.501    -9.607    -0.106     20.83
+   H2S             4.049e-11   4.119e-11   -10.393   -10.385     0.007     36.27
+   S-2             3.801e-15   1.570e-15   -14.420   -14.804    -0.384     (0)  
+   Fe(HS)2         1.434e-18   1.458e-18   -17.844   -17.836     0.007     (0)  
+   (H2S)2          8.789e-23   8.941e-23   -22.056   -22.049     0.007     30.09
+   Fe(HS)3-        4.923e-26   3.930e-26   -25.308   -25.406    -0.098     (0)  
+S(6)          1.704e-02
+   SO4-2           1.194e-02   4.898e-03    -1.923    -2.310    -0.387     15.70
    CaSO4           4.585e-03   4.664e-03    -2.339    -2.331     0.007      7.50
-   NaSO4-          5.946e-04   4.792e-04    -3.226    -3.319    -0.094     15.90
-   FeSO4           2.287e-08   2.327e-08    -7.641    -7.633     0.007     18.97
-   HSO4-           1.134e-08   9.050e-09    -7.945    -8.043    -0.098     40.50
-   CaHSO4+         7.323e-10   5.846e-10    -9.135    -9.233    -0.098     (0)  
-   FeHSO4+         3.653e-15   2.916e-15   -14.437   -14.535    -0.098     (0)  
-   FeSO4+          4.641e-23   3.720e-23   -22.333   -22.429    -0.096     (0)  
-   Fe(SO4)2-       4.978e-24   3.974e-24   -23.303   -23.401    -0.098     (0)  
-   FeHSO4+2        4.678e-30   1.899e-30   -29.330   -29.721    -0.391     (0)  
+   NaSO4-          5.177e-04   3.759e-04    -3.286    -3.425    -0.139     15.93
+   FeSO4           2.288e-08   2.328e-08    -7.641    -7.633     0.007     18.97
+   HSO4-           1.136e-08   9.066e-09    -7.945    -8.043    -0.098     40.50
+   CaHSO4+         7.313e-10   5.837e-10    -9.136    -9.234    -0.098     (0)  
+   FeHSO4+         3.649e-15   2.913e-15   -14.438   -14.536    -0.098     (0)  
+   FeSO4+          4.636e-23   3.716e-23   -22.334   -22.430    -0.096     (0)  
+   Fe(SO4)2-       4.988e-24   3.982e-24   -23.302   -23.400    -0.098     (0)  
+   FeHSO4+2        4.667e-30   1.895e-30   -29.331   -29.722    -0.391     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
@@ -1146,24 +1160,26 @@ S(6)          1.708e-02
 
   Anhydrite        -0.30     -4.58   -4.28  CaSO4
   Aragonite        -0.14     -8.48   -8.34  CaCO3
-  Calcite           0.00     -8.48   -8.48  CaCO3
+  Calcite          -0.00     -8.48   -8.48  CaCO3
   CH4(g)          -11.00    -13.81   -2.80  CH4
   CO2(g)           -3.50     -4.97   -1.47  CO2	 Pressure   0.0 atm, phi 1.000
   Fe(OH)3(a)       -5.89     -1.00    4.89  Fe(OH)3
   FeS(ppt)         -5.54     -9.46   -3.92  FeS
-  Goethite          0.00     -1.00   -1.00  FeOOH
+  Goethite         -0.00     -1.00   -1.00  FeOOH
   Gypsum            0.00     -4.58   -4.58  CaSO4:2H2O
   H2(g)            -8.36    -11.46   -3.10  H2
   H2O(g)           -1.50     -0.00    1.50  H2O
-  H2S(g)           -9.33    -17.33   -7.99  H2S
+  H2S(g)           -9.39    -17.33   -7.94  H2S
   Halite           -4.98     -3.41    1.57  NaCl
   Hematite          2.01     -2.00   -4.01  Fe2O3
   Mackinawite      -4.81     -9.46   -4.65  FeS
   Melanterite      -7.68     -9.89   -2.21  FeSO4:7H2O
+  Mirabilite       -4.49     -5.73   -1.24  Na2SO4:10H2O
   O2(g)           -66.57    -69.47   -2.89  O2
-  Pyrite           -0.00    -18.48  -18.48  FeS2
+  Pyrite            0.00    -18.48  -18.48  FeS2
   Siderite         -2.89    -13.78  -10.89  FeCO3
   Sulfur           -6.96     -2.08    4.88  S
+  Thenardite       -5.42     -5.72   -0.30  Na2SO4
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -1176,7 +1192,3 @@ End of simulation.
 Reading input data for simulation 2.
 ------------------------------------
 
-------------------------------
-End of Run after 0.02 Seconds.
-------------------------------
-
diff --git a/ex5.sel b/ex5.sel
index c2ba6d3f..3dff8160 100644
--- a/ex5.sel
+++ b/ex5.sel
@@ -1,8 +1,8 @@
          sim	       state	        soln	      dist_x	        time	        step	          pH	          pe	          Cl	      pyrite	    d_pyrite	    goethite	  d_goethite	     calcite	   d_calcite	      CO2(g)	    d_CO2(g)	      gypsum	    d_gypsum	   si_Gypsum	
            1	      i_soln	           1	         -99	         -99	         -99	           7	           4	  0.0000e+00	  0.0000e+00	  0.0000e+00	  0.0000e+00	  0.0000e+00	  0.0000e+00	  0.0000e+00	  0.0000e+00	  0.0000e+00	  0.0000e+00	  0.0000e+00	   -999.9990	
-           1	       react	           1	         -99	           0	           1	     8.27921	    -4.94286	  0.0000e+00	  1.0000e+01	 -3.1438e-08	  1.0000e+01	  1.0965e-08	  9.9995e+00	 -4.9338e-04	  9.9995e+00	 -4.8692e-04	  0.0000e+00	  0.0000e+00	     -6.1255	
-           1	       react	           1	         -99	           0	           2	     8.17031	    -4.28563	  5.0000e-04	  9.9997e+00	 -2.6667e-04	  1.0000e+01	  2.6666e-04	  9.9991e+00	 -9.2691e-04	  1.0000e+01	  1.4255e-04	  0.0000e+00	  0.0000e+00	     -2.0131	
-           1	       react	           1	         -99	           0	           3	     7.97957	    -3.96643	  2.5000e-03	  9.9987e+00	 -1.3333e-03	  1.0001e+01	  1.3333e-03	  9.9971e+00	 -2.9360e-03	  1.0002e+01	  2.3965e-03	  0.0000e+00	  0.0000e+00	     -1.0500	
-           1	       react	           1	         -99	           0	           4	      7.8808	    -3.81211	  5.0001e-03	  9.9973e+00	 -2.6667e-03	  1.0003e+01	  2.6666e-03	  9.9944e+00	 -5.5579e-03	  1.0005e+01	  5.1069e-03	  0.0000e+00	  0.0000e+00	     -0.6338	
-           1	       react	           1	         -99	           0	           5	     7.72516	    -3.57332	  1.5001e-02	  9.9920e+00	 -8.0000e-03	  1.0008e+01	  7.9999e-03	  9.9838e+00	 -1.6174e-02	  1.0016e+01	  1.5823e-02	  0.0000e+00	  0.0000e+00	     -0.0118	
-           1	       react	           1	         -99	           0	           6	     7.71974	     -3.5662	  2.5012e-02	  9.9867e+00	 -1.3333e-02	  1.0013e+01	  1.3333e-02	  9.9732e+00	 -2.6842e-02	  1.0026e+01	  2.6489e-02	  9.5906e-03	  9.5906e-03	      0.0000	
+           1	       react	           1	         -99	           0	           1	     8.27917	    -4.94281	  0.0000e+00	  1.0000e+01	 -3.1435e-08	  1.0000e+01	  1.0959e-08	  9.9995e+00	 -4.9333e-04	  9.9995e+00	 -4.8687e-04	  0.0000e+00	  0.0000e+00	     -6.1255	
+           1	       react	           1	         -99	           0	           2	     8.17027	    -4.28555	  5.0000e-04	  9.9997e+00	 -2.6667e-04	  1.0000e+01	  2.6666e-04	  9.9991e+00	 -9.2684e-04	  1.0000e+01	  1.4257e-04	  0.0000e+00	  0.0000e+00	     -2.0130	
+           1	       react	           1	         -99	           0	           3	     7.97956	    -3.96634	  2.5000e-03	  9.9987e+00	 -1.3333e-03	  1.0001e+01	  1.3333e-03	  9.9971e+00	 -2.9359e-03	  1.0002e+01	  2.3964e-03	  0.0000e+00	  0.0000e+00	     -1.0495	
+           1	       react	           1	         -99	           0	           4	     7.88084	    -3.81205	  5.0001e-03	  9.9973e+00	 -2.6667e-03	  1.0003e+01	  2.6666e-03	  9.9944e+00	 -5.5578e-03	  1.0005e+01	  5.1067e-03	  0.0000e+00	  0.0000e+00	     -0.6331	
+           1	       react	           1	         -99	           0	           5	     7.72534	    -3.57335	  1.5001e-02	  9.9920e+00	 -8.0000e-03	  1.0008e+01	  7.9999e-03	  9.9838e+00	 -1.6174e-02	  1.0016e+01	  1.5823e-02	  0.0000e+00	  0.0000e+00	     -0.0108	
+           1	       react	           1	         -99	           0	           6	     7.72035	    -3.56679	  2.5012e-02	  9.9867e+00	 -1.3333e-02	  1.0013e+01	  1.3333e-02	  9.9732e+00	 -2.6842e-02	  1.0026e+01	  2.6488e-02	  9.6305e-03	  9.6305e-03	      0.0000	
diff --git a/ex6.out b/ex6.out
index 25c6263d..e0190c4d 100644
--- a/ex6.out
+++ b/ex6.out
@@ -68,16 +68,15 @@ Initial solution 1.	PURE WATER
 
                                        pH  =   6.997      Charge balance
                                        pe  =   4.000    
-      Specific Conductance (�S/cm,  25�C)  = 0
-                          Density (g/cm�)  =   0.99704
+      Specific Conductance (µS/cm,  25°C)  = 0
+                          Density (g/cm³)  =   0.99704
                                Volume (L)  =   1.00297
+                        Viscosity (mPa s)  =   0.89002
                         Activity of water  =   1.000
                  Ionic strength (mol/kgw)  =   1.006e-07
                        Mass of water (kg)  =   1.000e+00
                  Total alkalinity (eq/kg)  =   3.040e-17
-                    Total carbon (mol/kg)  =   0.000e+00
-                       Total CO2 (mol/kg)  =   0.000e+00
-                         Temperature (�C)  =  25.00
+                         Temperature (°C)  =  25.00
                   Electrical balance (eq)  =  -3.040e-17
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
                                Iterations  =   2
@@ -87,7 +86,7 @@ Initial solution 1.	PURE WATER
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm�/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
    OH-             1.006e-07   1.006e-07    -6.997    -6.997    -0.000     -4.14
    H+              1.006e-07   1.006e-07    -6.997    -6.997    -0.000      0.00
@@ -171,16 +170,15 @@ Kaolinite        -3.81     1.90      5.71    0.000e+00           0   0.000e+00
 
                                        pH  =   7.004      Charge balance
                                        pe  =  10.368      Adjusted to redox equilibrium
-      Specific Conductance (�S/cm,  25�C)  = 0
-                          Density (g/cm�)  =   0.99704
+      Specific Conductance (µS/cm,  25°C)  = 0
+                          Density (g/cm³)  =   0.99704
                                Volume (L)  =   1.00297
+                        Viscosity (mPa s)  =   0.89002
                         Activity of water  =   1.000
                  Ionic strength (mol/kgw)  =   1.267e-07
                        Mass of water (kg)  =   1.000e+00
                  Total alkalinity (eq/kg)  =   1.063e-07
-                    Total carbon (mol/kg)  =   0.000e+00
-                       Total CO2 (mol/kg)  =   0.000e+00
-                         Temperature (�C)  =  25.00
+                         Temperature (°C)  =  25.00
                   Electrical balance (eq)  =  -3.156e-17
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
                                Iterations  =   9
@@ -190,7 +188,7 @@ Kaolinite        -3.81     1.90      5.71    0.000e+00           0   0.000e+00
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm�/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
    OH-             1.021e-07   1.021e-07    -6.991    -6.991    -0.000     -4.14
    H+              9.919e-08   9.915e-08    -7.004    -7.004    -0.000      0.00
@@ -269,10 +267,10 @@ Using pure phase assemblage 1.
                                                       Moles in assemblage
 Phase               SI  log IAP  log K(T, P)   Initial       Final       Delta
 
-Gibbsite          0.00     8.05      8.05    0.000e+00   1.785e-06   1.785e-06
+Gibbsite         -0.00     8.05      8.05    0.000e+00   1.785e-06   1.785e-06
 K-feldspar       -5.86    -4.99      0.88    0.000e+00           0   0.000e+00
 K-mica           -1.86    11.11     12.97    0.000e+00           0   0.000e+00
-Kaolinite         0.00     5.71      5.71
+Kaolinite        -0.00     5.71      5.71
 	 KAlSi3O8           is reactant       1.000e+01   1.000e+01  -2.178e-06
 
 -----------------------------Solution composition------------------------------
@@ -287,17 +285,16 @@ Kaolinite         0.00     5.71      5.71
 
                                        pH  =   8.209      Charge balance
                                        pe  =   9.163      Adjusted to redox equilibrium
-      Specific Conductance (�S/cm,  25�C)  = 0
-                          Density (g/cm�)  =   0.99704
+      Specific Conductance (µS/cm,  25°C)  = 0
+                          Density (g/cm³)  =   0.99704
                                Volume (L)  =   1.00297
+                        Viscosity (mPa s)  =   0.89003
                         Activity of water  =   1.000
                  Ionic strength (mol/kgw)  =   2.185e-06
                        Mass of water (kg)  =   1.000e+00
                  Total alkalinity (eq/kg)  =   3.359e-06
-                    Total carbon (mol/kg)  =   0.000e+00
-                       Total CO2 (mol/kg)  =   0.000e+00
-                         Temperature (�C)  =  25.00
-                  Electrical balance (eq)  =  -3.402e-17
+                         Temperature (°C)  =  25.00
+                  Electrical balance (eq)  =  -3.403e-17
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
                                Iterations  =  13
                                   Total H  = 1.110124e+02
@@ -306,7 +303,7 @@ Kaolinite         0.00     5.71      5.71
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm�/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
    OH-             1.640e-06   1.637e-06    -5.785    -5.786    -0.001     -4.14
    H+              6.193e-09   6.182e-09    -8.208    -8.209    -0.001      0.00
@@ -334,12 +331,12 @@ Si            6.535e-06
 
   Al(OH)3(a)       -2.75      8.05   10.80  Al(OH)3
   Chalcedony       -1.64     -5.20   -3.55  SiO2
-  Gibbsite          0.00      8.05    8.05  Al(OH)3
+  Gibbsite         -0.00      8.05    8.05  Al(OH)3
   H2(g)           -34.79    -37.89   -3.10  H2
   H2O(g)           -1.50     -0.00    1.50  H2O
   K-feldspar       -5.86     -4.99    0.88  KAlSi3O8
   K-mica           -1.86     11.11   12.97  KAl3Si3O10(OH)2
-  Kaolinite         0.00      5.71    5.71  Al2Si2O5(OH)4
+  Kaolinite        -0.00      5.71    5.71  Al2Si2O5(OH)4
   O2(g)           -13.70    -16.59   -2.89  O2
   Quartz           -1.21     -5.20   -3.98  SiO2
   SiO2(a)          -2.48     -5.20   -2.71  SiO2
@@ -389,7 +386,7 @@ Gibbsite         -0.73     7.32      8.05    0.000e+00           0   0.000e+00
 K-feldspar       -2.54    -1.67      0.88    0.000e+00           0   0.000e+00
 K-mica            0.00    12.97     12.97
 	 KAlSi3O8           is reactant       1.000e+01   1.000e+01  -2.010e-05
-Kaolinite         0.00     5.71      5.71    0.000e+00   9.760e-06   9.760e-06
+Kaolinite        -0.00     5.71      5.71    0.000e+00   9.760e-06   9.760e-06
 
 -----------------------------Solution composition------------------------------
 
@@ -403,26 +400,25 @@ Kaolinite         0.00     5.71      5.71    0.000e+00   9.760e-06   9.760e-06
 
                                        pH  =   9.107      Charge balance
                                        pe  =   8.265      Adjusted to redox equilibrium
-      Specific Conductance (�S/cm,  25�C)  = 4
-                          Density (g/cm�)  =   0.99705
+      Specific Conductance (µS/cm,  25°C)  = 4
+                          Density (g/cm³)  =   0.99705
                                Volume (L)  =   1.00297
+                        Viscosity (mPa s)  =   0.89004
                         Activity of water  =   1.000
                  Ionic strength (mol/kgw)  =   2.010e-05
                        Mass of water (kg)  =   1.000e+00
                  Total alkalinity (eq/kg)  =   2.184e-05
-                    Total carbon (mol/kg)  =   0.000e+00
-                       Total CO2 (mol/kg)  =   0.000e+00
-                         Temperature (�C)  =  25.00
-                  Electrical balance (eq)  =  -3.057e-17
+                         Temperature (°C)  =  25.00
+                  Electrical balance (eq)  =  -3.047e-17
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  14
+                               Iterations  =  15
                                   Total H  = 1.110124e+02
                                   Total O  = 5.550629e+01
 
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm�/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
    OH-             1.302e-05   1.295e-05    -4.885    -4.888    -0.002     -4.13
    H+              7.856e-10   7.815e-10    -9.105    -9.107    -0.002      0.00
@@ -433,12 +429,12 @@ Al            5.799e-07
    Al(OH)2+        1.275e-12   1.268e-12   -11.895   -11.897    -0.002     (0)  
    AlOH+2          1.291e-16   1.265e-16   -15.889   -15.898    -0.009    -27.86
    Al+3            1.043e-20   9.949e-21   -19.982   -20.002    -0.020    -42.50
-H(0)          2.558e-38
+H(0)          2.557e-38
    H2              1.279e-38   1.279e-38   -37.893   -37.893     0.000     28.61
 K             2.010e-05
    K+              2.010e-05   2.000e-05    -4.697    -4.699    -0.002      8.98
-O(0)          5.097e-17
-   O2              2.549e-17   2.549e-17   -16.594   -16.594     0.000     30.40
+O(0)          5.099e-17
+   O2              2.550e-17   2.550e-17   -16.594   -16.594     0.000     30.40
 Si            4.078e-05
    H4SiO4          3.428e-05   3.428e-05    -4.465    -4.465     0.000     52.08
    H3SiO4-         6.501e-06   6.468e-06    -5.187    -5.189    -0.002     27.95
@@ -455,7 +451,7 @@ Si            4.078e-05
   H2O(g)           -1.50     -0.00    1.50  H2O
   K-feldspar       -2.54     -1.67    0.88  KAlSi3O8
   K-mica            0.00     12.97   12.97  KAl3Si3O10(OH)2
-  Kaolinite         0.00      5.71    5.71  Al2Si2O5(OH)4
+  Kaolinite        -0.00      5.71    5.71  Al2Si2O5(OH)4
   O2(g)           -13.70    -16.59   -2.89  O2
   Quartz           -0.48     -4.46   -3.98  SiO2
   SiO2(a)          -1.75     -4.46   -2.71  SiO2
@@ -519,26 +515,25 @@ Kaolinite        -0.72     4.99      5.71    0.000e+00           0   0.000e+00
 
                                        pH  =   9.388      Charge balance
                                        pe  =   7.983      Adjusted to redox equilibrium
-      Specific Conductance (�S/cm,  25�C)  = 14
-                          Density (g/cm�)  =   0.99707
+      Specific Conductance (µS/cm,  25°C)  = 14
+                          Density (g/cm³)  =   0.99707
                                Volume (L)  =   1.00297
+                        Viscosity (mPa s)  =   0.89005
                         Activity of water  =   1.000
                  Ionic strength (mol/kgw)  =   1.273e-04
                        Mass of water (kg)  =   1.000e+00
                  Total alkalinity (eq/kg)  =   1.275e-04
-                    Total carbon (mol/kg)  =   0.000e+00
-                       Total CO2 (mol/kg)  =   0.000e+00
-                         Temperature (�C)  =  25.00
-                  Electrical balance (eq)  =  -3.037e-17
+                         Temperature (°C)  =  25.00
+                  Electrical balance (eq)  =  -3.135e-17
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  15
+                               Iterations  =  17
                                   Total H  = 1.110123e+02
                                   Total O  = 5.550698e+01
 
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm�/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
    OH-             2.506e-05   2.474e-05    -4.601    -4.607    -0.006     -4.13
    H+              4.144e-10   4.092e-10    -9.383    -9.388    -0.006      0.00
@@ -549,12 +544,12 @@ Al            5.973e-08
    Al(OH)2+        3.600e-14   3.554e-14   -13.444   -13.449    -0.006     (0)  
    AlOH+2          1.954e-18   1.855e-18   -17.709   -17.732    -0.023    -27.83
    Al+3            8.576e-23   7.641e-23   -22.067   -22.117    -0.050    -42.44
-H(0)          2.560e-38
-   H2              1.280e-38   1.280e-38   -37.893   -37.893     0.000     28.61
+H(0)          2.558e-38
+   H2              1.279e-38   1.279e-38   -37.893   -37.893     0.000     28.61
 K             1.273e-04
    K+              1.273e-04   1.256e-04    -3.895    -3.901    -0.006      8.99
-O(0)          5.087e-17
-   O2              2.543e-17   2.543e-17   -16.595   -16.595     0.000     30.40
+O(0)          5.095e-17
+   O2              2.547e-17   2.548e-17   -16.594   -16.594     0.000     30.40
 Si            3.819e-04
    H4SiO4          2.797e-04   2.797e-04    -3.553    -3.553     0.000     52.08
    H3SiO4-         1.021e-04   1.008e-04    -3.991    -3.996    -0.006     27.95
@@ -631,16 +626,15 @@ Kaolinite        -0.00     5.71      5.71    1.000e+00   1.000e+00   1.240e-06
 
                                        pH  =   8.351      Charge balance
                                        pe  =   9.021      Adjusted to redox equilibrium
-      Specific Conductance (�S/cm,  25�C)  = 0
-                          Density (g/cm�)  =   0.99704
+      Specific Conductance (µS/cm,  25°C)  = 0
+                          Density (g/cm³)  =   0.99704
                                Volume (L)  =   1.00297
+                        Viscosity (mPa s)  =   0.89003
                         Activity of water  =   1.000
                  Ionic strength (mol/kgw)  =   3.029e-06
                        Mass of water (kg)  =   1.000e+00
                  Total alkalinity (eq/kg)  =   4.660e-06
-                    Total carbon (mol/kg)  =   0.000e+00
-                       Total CO2 (mol/kg)  =   0.000e+00
-                         Temperature (�C)  =  25.00
+                         Temperature (°C)  =  25.00
                   Electrical balance (eq)  =  -2.999e-17
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
                                Iterations  =  13
@@ -650,7 +644,7 @@ Kaolinite        -0.00     5.71      5.71    1.000e+00   1.000e+00   1.240e-06
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm�/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
    OH-             2.274e-06   2.269e-06    -5.643    -5.644    -0.001     -4.14
    H+              4.469e-09   4.460e-09    -8.350    -8.351    -0.001      0.00
@@ -743,16 +737,15 @@ Kaolinite         0.00     5.71      5.71
 
                                        pH  =   9.068      Charge balance
                                        pe  =  -3.259      Adjusted to redox equilibrium
-      Specific Conductance (�S/cm,  25�C)  = 3
-                          Density (g/cm�)  =   0.99705
+      Specific Conductance (µS/cm,  25°C)  = 3
+                          Density (g/cm³)  =   0.99705
                                Volume (L)  =   1.00297
+                        Viscosity (mPa s)  =   0.89004
                         Activity of water  =   1.000
                  Ionic strength (mol/kgw)  =   2.199e-05
                        Mass of water (kg)  =   1.000e+00
                  Total alkalinity (eq/kg)  =   2.295e-05
-                    Total carbon (mol/kg)  =   0.000e+00
-                       Total CO2 (mol/kg)  =   0.000e+00
-                         Temperature (�C)  =  25.00
+                         Temperature (°C)  =  25.00
                   Electrical balance (eq)  =  -3.042e-17
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
                                Iterations  =  13
@@ -762,7 +755,7 @@ Kaolinite         0.00     5.71      5.71
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm�/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
    OH-             1.191e-05   1.184e-05    -4.924    -4.926    -0.002     -4.13
    H+              8.592e-10   8.545e-10    -9.066    -9.068    -0.002      0.00
@@ -880,16 +873,15 @@ Kaolinite        -3.45     2.25      5.71    0.000e+00           0   0.000e+00
 
                                        pH  =   7.029      Charge balance
                                        pe  =  -1.255      Adjusted to redox equilibrium
-      Specific Conductance (�S/cm,  25�C)  = 0
-                          Density (g/cm�)  =   0.99704
+      Specific Conductance (µS/cm,  25°C)  = 0
+                          Density (g/cm³)  =   0.99704
                                Volume (L)  =   1.00297
+                        Viscosity (mPa s)  =   0.89002
                         Activity of water  =   1.000
                  Ionic strength (mol/kgw)  =   1.344e-07
                        Mass of water (kg)  =   1.000e+00
                  Total alkalinity (eq/kg)  =   1.240e-07
-                    Total carbon (mol/kg)  =   0.000e+00
-                       Total CO2 (mol/kg)  =   0.000e+00
-                         Temperature (�C)  =  25.00
+                         Temperature (°C)  =  25.00
                   Electrical balance (eq)  =  -2.243e-17
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
                                Iterations  =   8
@@ -899,7 +891,7 @@ Kaolinite        -3.45     2.25      5.71    0.000e+00           0   0.000e+00
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm�/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
    OH-             1.083e-07   1.082e-07    -6.965    -6.966    -0.000     -4.14
    H+              9.354e-08   9.350e-08    -7.029    -7.029    -0.000      0.00
@@ -984,16 +976,15 @@ Kaolinite        -2.85     2.86      5.71    0.000e+00           0   0.000e+00
 
                                        pH  =   7.103      Charge balance
                                        pe  =  11.463      Adjusted to redox equilibrium
-      Specific Conductance (�S/cm,  25�C)  = 0
-                          Density (g/cm�)  =   0.99704
+      Specific Conductance (µS/cm,  25°C)  = 0
+                          Density (g/cm³)  =   0.99704
                                Volume (L)  =   1.00297
+                        Viscosity (mPa s)  =   0.89003
                         Activity of water  =   1.000
                  Ionic strength (mol/kgw)  =   1.596e-07
                        Mass of water (kg)  =   1.000e+00
                  Total alkalinity (eq/kg)  =   1.781e-07
-                    Total carbon (mol/kg)  =   0.000e+00
-                       Total CO2 (mol/kg)  =   0.000e+00
-                         Temperature (�C)  =  25.00
+                         Temperature (°C)  =  25.00
                   Electrical balance (eq)  =  -2.583e-17
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
                                Iterations  =   9
@@ -1003,7 +994,7 @@ Kaolinite        -2.85     2.86      5.71    0.000e+00           0   0.000e+00
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm�/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
    OH-             1.284e-07   1.284e-07    -6.891    -6.892    -0.000     -4.14
    H+              7.888e-08   7.885e-08    -7.103    -7.103    -0.000      0.00
@@ -1088,16 +1079,15 @@ Kaolinite        -2.25     3.46      5.71    0.000e+00           0   0.000e+00
 
                                        pH  =   7.238      Charge balance
                                        pe  =  -1.232      Adjusted to redox equilibrium
-      Specific Conductance (�S/cm,  25�C)  = 0
-                          Density (g/cm�)  =   0.99704
+      Specific Conductance (µS/cm,  25°C)  = 0
+                          Density (g/cm³)  =   0.99704
                                Volume (L)  =   1.00297
+                        Viscosity (mPa s)  =   0.89003
                         Activity of water  =   1.000
                  Ionic strength (mol/kgw)  =   2.183e-07
                        Mass of water (kg)  =   1.000e+00
                  Total alkalinity (eq/kg)  =   2.911e-07
-                    Total carbon (mol/kg)  =   0.000e+00
-                       Total CO2 (mol/kg)  =   0.000e+00
-                         Temperature (�C)  =  25.00
+                         Temperature (°C)  =  25.00
                   Electrical balance (eq)  =  -1.730e-16
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
                                Iterations  =   9
@@ -1107,7 +1097,7 @@ Kaolinite        -2.25     3.46      5.71    0.000e+00           0   0.000e+00
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm�/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
    OH-             1.752e-07   1.751e-07    -6.756    -6.757    -0.000     -4.14
    H+              5.783e-08   5.780e-08    -7.238    -7.238    -0.000      0.00
@@ -1192,16 +1182,15 @@ Kaolinite        -1.65     4.06      5.71    0.000e+00           0   0.000e+00
 
                                        pH  =   7.448      Charge balance
                                        pe  =  -1.590      Adjusted to redox equilibrium
-      Specific Conductance (�S/cm,  25�C)  = 0
-                          Density (g/cm�)  =   0.99704
+      Specific Conductance (µS/cm,  25°C)  = 0
+                          Density (g/cm³)  =   0.99704
                                Volume (L)  =   1.00297
+                        Viscosity (mPa s)  =   0.89003
                         Activity of water  =   1.000
                  Ionic strength (mol/kgw)  =   3.560e-07
                        Mass of water (kg)  =   1.000e+00
                  Total alkalinity (eq/kg)  =   5.286e-07
-                    Total carbon (mol/kg)  =   0.000e+00
-                       Total CO2 (mol/kg)  =   0.000e+00
-                         Temperature (�C)  =  25.00
+                         Temperature (°C)  =  25.00
                   Electrical balance (eq)  =  -3.041e-17
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
                                Iterations  =  10
@@ -1211,7 +1200,7 @@ Kaolinite        -1.65     4.06      5.71    0.000e+00           0   0.000e+00
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm�/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
    OH-             2.841e-07   2.839e-07    -6.547    -6.547    -0.000     -4.14
    H+              3.568e-08   3.565e-08    -7.448    -7.448    -0.000      0.00
@@ -1279,7 +1268,7 @@ Reaction 1.
                                                       Moles in assemblage
 Phase               SI  log IAP  log K(T, P)   Initial       Final       Delta
 
-Gibbsite          0.00     8.05      8.05    0.000e+00   5.140e-07   5.140e-07
+Gibbsite         -0.00     8.05      8.05    0.000e+00   5.140e-07   5.140e-07
 K-feldspar       -8.47    -7.59      0.88    0.000e+00           0   0.000e+00
 K-mica           -4.47     8.50     12.97    0.000e+00           0   0.000e+00
 Kaolinite        -1.05     4.66      5.71    0.000e+00           0   0.000e+00
@@ -1296,17 +1285,16 @@ Kaolinite        -1.05     4.66      5.71    0.000e+00           0   0.000e+00
 
                                        pH  =   7.711      Charge balance
                                        pe  =  -2.002      Adjusted to redox equilibrium
-      Specific Conductance (�S/cm,  25�C)  = 0
-                          Density (g/cm�)  =   0.99704
+      Specific Conductance (µS/cm,  25°C)  = 0
+                          Density (g/cm³)  =   0.99704
                                Volume (L)  =   1.00297
+                        Viscosity (mPa s)  =   0.89003
                         Activity of water  =   1.000
                  Ionic strength (mol/kgw)  =   6.596e-07
                        Mass of water (kg)  =   1.000e+00
                  Total alkalinity (eq/kg)  =   1.018e-06
-                    Total carbon (mol/kg)  =   0.000e+00
-                       Total CO2 (mol/kg)  =   0.000e+00
-                         Temperature (�C)  =  25.00
-                  Electrical balance (eq)  =  -3.474e-15
+                         Temperature (°C)  =  25.00
+                  Electrical balance (eq)  =  -3.816e-15
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
                                Iterations  =  10
                                   Total H  = 1.110124e+02
@@ -1315,7 +1303,7 @@ Kaolinite        -1.05     4.66      5.71    0.000e+00           0   0.000e+00
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm�/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
    OH-             5.207e-07   5.202e-07    -6.283    -6.284    -0.000     -4.14
    H+              1.948e-08   1.946e-08    -7.711    -7.711    -0.000      0.00
@@ -1343,7 +1331,7 @@ Si            1.920e-06
 
   Al(OH)3(a)       -2.75      8.05   10.80  Al(OH)3
   Chalcedony       -2.17     -5.72   -3.55  SiO2
-  Gibbsite          0.00      8.05    8.05  Al(OH)3
+  Gibbsite         -0.00      8.05    8.05  Al(OH)3
   H2(g)           -11.47    -14.57   -3.10  H2
   H2O(g)           -1.50     -0.00    1.50  H2O
   K-feldspar       -8.47     -7.59    0.88  KAlSi3O8
@@ -1400,17 +1388,16 @@ Kaolinite        -0.67     5.04      5.71    0.000e+00           0   0.000e+00
 
                                        pH  =   7.892      Charge balance
                                        pe  =   9.814      Adjusted to redox equilibrium
-      Specific Conductance (�S/cm,  25�C)  = 0
-                          Density (g/cm�)  =   0.99704
+      Specific Conductance (µS/cm,  25°C)  = 0
+                          Density (g/cm³)  =   0.99704
                                Volume (L)  =   1.00297
+                        Viscosity (mPa s)  =   0.89003
                         Activity of water  =   1.000
                  Ionic strength (mol/kgw)  =   1.013e-06
                        Mass of water (kg)  =   1.000e+00
                  Total alkalinity (eq/kg)  =   1.571e-06
-                    Total carbon (mol/kg)  =   0.000e+00
-                       Total CO2 (mol/kg)  =   0.000e+00
-                         Temperature (�C)  =  25.00
-                  Electrical balance (eq)  =  -3.304e-17
+                         Temperature (°C)  =  25.00
+                  Electrical balance (eq)  =  -3.305e-17
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
                                Iterations  =  11
                                   Total H  = 1.110124e+02
@@ -1419,7 +1406,7 @@ Kaolinite        -0.67     5.04      5.71    0.000e+00           0   0.000e+00
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm�/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
    OH-             7.899e-07   7.890e-07    -6.102    -6.103    -0.001     -4.14
    H+              1.284e-08   1.283e-08    -7.891    -7.892    -0.001      0.00
@@ -1504,16 +1491,15 @@ Kaolinite        -0.07     5.64      5.71    0.000e+00           0   0.000e+00
 
                                        pH  =   8.174      Charge balance
                                        pe  =   9.607      Adjusted to redox equilibrium
-      Specific Conductance (�S/cm,  25�C)  = 0
-                          Density (g/cm�)  =   0.99704
+      Specific Conductance (µS/cm,  25°C)  = 0
+                          Density (g/cm³)  =   0.99704
                                Volume (L)  =   1.00297
+                        Viscosity (mPa s)  =   0.89003
                         Activity of water  =   1.000
                  Ionic strength (mol/kgw)  =   2.007e-06
                        Mass of water (kg)  =   1.000e+00
                  Total alkalinity (eq/kg)  =   3.091e-06
-                    Total carbon (mol/kg)  =   0.000e+00
-                       Total CO2 (mol/kg)  =   0.000e+00
-                         Temperature (�C)  =  25.00
+                         Temperature (°C)  =  25.00
                   Electrical balance (eq)  =  -6.917e-16
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
                                Iterations  =  11
@@ -1523,7 +1509,7 @@ Kaolinite        -0.07     5.64      5.71    0.000e+00           0   0.000e+00
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm�/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
    OH-             1.515e-06   1.512e-06    -5.820    -5.820    -0.001     -4.14
    H+              6.703e-09   6.692e-09    -8.174    -8.174    -0.001      0.00
@@ -1594,7 +1580,7 @@ Phase               SI  log IAP  log K(T, P)   Initial       Final       Delta
 Gibbsite         -0.11     7.94      8.05    0.000e+00           0   0.000e+00
 K-feldspar       -5.11    -4.24      0.88    0.000e+00           0   0.000e+00
 K-mica           -1.33    11.64     12.97    0.000e+00           0   0.000e+00
-Kaolinite         0.00     5.71      5.71    0.000e+00   1.714e-06   1.714e-06
+Kaolinite        -0.00     5.71      5.71    0.000e+00   1.714e-06   1.714e-06
 
 -----------------------------Solution composition------------------------------
 
@@ -1608,17 +1594,16 @@ Kaolinite         0.00     5.71      5.71    0.000e+00   1.714e-06   1.714e-06
 
                                        pH  =   8.480      Charge balance
                                        pe  =  -2.767      Adjusted to redox equilibrium
-      Specific Conductance (�S/cm,  25�C)  = 0
-                          Density (g/cm�)  =   0.99704
+      Specific Conductance (µS/cm,  25°C)  = 0
+                          Density (g/cm³)  =   0.99704
                                Volume (L)  =   1.00297
+                        Viscosity (mPa s)  =   0.89003
                         Activity of water  =   1.000
                  Ionic strength (mol/kgw)  =   4.003e-06
                        Mass of water (kg)  =   1.000e+00
                  Total alkalinity (eq/kg)  =   5.714e-06
-                    Total carbon (mol/kg)  =   0.000e+00
-                       Total CO2 (mol/kg)  =   0.000e+00
-                         Temperature (�C)  =  25.00
-                  Electrical balance (eq)  =  -5.587e-17
+                         Temperature (°C)  =  25.00
+                  Electrical balance (eq)  =  -6.910e-17
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
                                Iterations  =  12
                                   Total H  = 1.110124e+02
@@ -1627,7 +1612,7 @@ Kaolinite         0.00     5.71      5.71    0.000e+00   1.714e-06   1.714e-06
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm�/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
    OH-             3.066e-06   3.059e-06    -5.513    -5.514    -0.001     -4.14
    H+              3.316e-09   3.309e-09    -8.479    -8.480    -0.001      0.00
@@ -1660,7 +1645,7 @@ Si            8.571e-06
   H2O(g)           -1.50     -0.00    1.50  H2O
   K-feldspar       -5.11     -4.24    0.88  KAlSi3O8
   K-mica           -1.33     11.64   12.97  KAl3Si3O10(OH)2
-  Kaolinite         0.00      5.71    5.71  Al2Si2O5(OH)4
+  Kaolinite        -0.00      5.71    5.71  Al2Si2O5(OH)4
   O2(g)           -60.33    -63.23   -2.89  O2
   Quartz           -1.11     -5.09   -3.98  SiO2
   SiO2(a)          -2.37     -5.09   -2.71  SiO2
@@ -1698,7 +1683,7 @@ Phase               SI  log IAP  log K(T, P)   Initial       Final       Delta
 Gibbsite         -0.38     7.67      8.05    0.000e+00           0   0.000e+00
 K-feldspar       -3.98    -3.10      0.88    0.000e+00           0   0.000e+00
 K-mica           -0.73    12.24     12.97    0.000e+00           0   0.000e+00
-Kaolinite        -0.00     5.71      5.71    0.000e+00   3.697e-06   3.697e-06
+Kaolinite         0.00     5.71      5.71    0.000e+00   3.697e-06   3.697e-06
 
 -----------------------------Solution composition------------------------------
 
@@ -1712,26 +1697,25 @@ Kaolinite        -0.00     5.71      5.71    0.000e+00   3.697e-06   3.697e-06
 
                                        pH  =   8.775      Charge balance
                                        pe  =   8.985      Adjusted to redox equilibrium
-      Specific Conductance (�S/cm,  25�C)  = 1
-                          Density (g/cm�)  =   0.99704
+      Specific Conductance (µS/cm,  25°C)  = 1
+                          Density (g/cm³)  =   0.99704
                                Volume (L)  =   1.00297
+                        Viscosity (mPa s)  =   0.89003
                         Activity of water  =   1.000
                  Ionic strength (mol/kgw)  =   8.002e-06
                        Mass of water (kg)  =   1.000e+00
                  Total alkalinity (eq/kg)  =   9.817e-06
-                    Total carbon (mol/kg)  =   0.000e+00
-                       Total CO2 (mol/kg)  =   0.000e+00
-                         Temperature (�C)  =  25.00
-                  Electrical balance (eq)  =  -3.042e-17
+                         Temperature (°C)  =  25.00
+                  Electrical balance (eq)  =  -7.217e-16
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  13
+                               Iterations  =  12
                                   Total H  = 1.110124e+02
                                   Total O  = 5.550625e+01
 
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm�/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
    OH-             6.051e-06   6.031e-06    -5.218    -5.220    -0.001     -4.14
    H+              1.684e-09   1.678e-09    -8.774    -8.775    -0.001      0.00
@@ -1764,7 +1748,7 @@ Si            1.661e-05
   H2O(g)           -1.50     -0.00    1.50  H2O
   K-feldspar       -3.98     -3.10    0.88  KAlSi3O8
   K-mica           -0.73     12.24   12.97  KAl3Si3O10(OH)2
-  Kaolinite        -0.00      5.71    5.71  Al2Si2O5(OH)4
+  Kaolinite         0.00      5.71    5.71  Al2Si2O5(OH)4
   O2(g)           -12.15    -15.04   -2.89  O2
   Quartz           -0.84     -4.82   -3.98  SiO2
   SiO2(a)          -2.10     -4.82   -2.71  SiO2
@@ -1802,7 +1786,7 @@ Phase               SI  log IAP  log K(T, P)   Initial       Final       Delta
 Gibbsite         -0.64     7.41      8.05    0.000e+00           0   0.000e+00
 K-feldspar       -2.89    -2.01      0.88    0.000e+00           0   0.000e+00
 K-mica           -0.17    12.80     12.97    0.000e+00           0   0.000e+00
-Kaolinite        -0.00     5.71      5.71    0.000e+00   7.703e-06   7.703e-06
+Kaolinite         0.00     5.71      5.71    0.000e+00   7.703e-06   7.703e-06
 
 -----------------------------Solution composition------------------------------
 
@@ -1816,17 +1800,16 @@ Kaolinite        -0.00     5.71      5.71    0.000e+00   7.703e-06   7.703e-06
 
                                        pH  =   9.031      Charge balance
                                        pe  =  -3.375      Adjusted to redox equilibrium
-      Specific Conductance (�S/cm,  25�C)  = 3
-                          Density (g/cm�)  =   0.99705
+      Specific Conductance (µS/cm,  25°C)  = 3
+                          Density (g/cm³)  =   0.99705
                                Volume (L)  =   1.00297
+                        Viscosity (mPa s)  =   0.89004
                         Activity of water  =   1.000
                  Ionic strength (mol/kgw)  =   1.600e-05
                        Mass of water (kg)  =   1.000e+00
                  Total alkalinity (eq/kg)  =   1.778e-05
-                    Total carbon (mol/kg)  =   0.000e+00
-                       Total CO2 (mol/kg)  =   0.000e+00
-                         Temperature (�C)  =  25.00
-                  Electrical balance (eq)  =  -1.355e-16
+                         Temperature (°C)  =  25.00
+                  Electrical balance (eq)  =  -1.356e-16
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
                                Iterations  =  13
                                   Total H  = 1.110124e+02
@@ -1835,7 +1818,7 @@ Kaolinite        -0.00     5.71      5.71    0.000e+00   7.703e-06   7.703e-06
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm�/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
    OH-             1.093e-05   1.088e-05    -4.961    -4.963    -0.002     -4.13
    H+              9.347e-10   9.304e-10    -9.029    -9.031    -0.002      0.00
@@ -1868,7 +1851,7 @@ Si            3.259e-05
   H2O(g)           -1.50     -0.00    1.50  H2O
   K-feldspar       -2.89     -2.01    0.88  KAlSi3O8
   K-mica           -0.17     12.80   12.97  KAl3Si3O10(OH)2
-  Kaolinite        -0.00      5.71    5.71  Al2Si2O5(OH)4
+  Kaolinite         0.00      5.71    5.71  Al2Si2O5(OH)4
   O2(g)           -60.56    -63.45   -2.89  O2
   Quartz           -0.57     -4.55   -3.98  SiO2
   SiO2(a)          -1.84     -4.55   -2.71  SiO2
@@ -1906,7 +1889,7 @@ Phase               SI  log IAP  log K(T, P)   Initial       Final       Delta
 Gibbsite         -0.93     7.12      8.05    0.000e+00           0   0.000e+00
 K-feldspar       -2.14    -1.26      0.88    0.000e+00           0   0.000e+00
 K-mica           -0.00    12.97     12.97    0.000e+00   1.014e-05   1.014e-05
-Kaolinite         0.00     5.71      5.71    0.000e+00   6.295e-07   6.295e-07
+Kaolinite        -0.00     5.71      5.71    0.000e+00   6.295e-07   6.295e-07
 
 -----------------------------Solution composition------------------------------
 
@@ -1920,26 +1903,25 @@ Kaolinite         0.00     5.71      5.71    0.000e+00   6.295e-07   6.295e-07
 
                                        pH  =   9.071      Charge balance
                                        pe  =   8.470      Adjusted to redox equilibrium
-      Specific Conductance (�S/cm,  25�C)  = 3
-                          Density (g/cm�)  =   0.99705
+      Specific Conductance (µS/cm,  25°C)  = 3
+                          Density (g/cm³)  =   0.99705
                                Volume (L)  =   1.00297
+                        Viscosity (mPa s)  =   0.89004
                         Activity of water  =   1.000
                  Ionic strength (mol/kgw)  =   2.187e-05
                        Mass of water (kg)  =   1.000e+00
                  Total alkalinity (eq/kg)  =   2.287e-05
-                    Total carbon (mol/kg)  =   0.000e+00
-                       Total CO2 (mol/kg)  =   0.000e+00
-                         Temperature (�C)  =  25.00
-                  Electrical balance (eq)  =   9.271e-14
+                         Temperature (°C)  =  25.00
+                  Electrical balance (eq)  =   4.982e-14
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
-                               Iterations  =  13
+                               Iterations  =  14
                                   Total H  = 1.110124e+02
                                   Total O  = 5.550635e+01
 
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm�/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
    OH-             1.197e-05   1.191e-05    -4.922    -4.924    -0.002     -4.13
    H+              8.545e-10   8.499e-10    -9.068    -9.071    -0.002      0.00
@@ -1972,7 +1954,7 @@ Si            6.433e-05
   H2O(g)           -1.50     -0.00    1.50  H2O
   K-feldspar       -2.14     -1.26    0.88  KAlSi3O8
   K-mica           -0.00     12.97   12.97  KAl3Si3O10(OH)2
-  Kaolinite         0.00      5.71    5.71  Al2Si2O5(OH)4
+  Kaolinite        -0.00      5.71    5.71  Al2Si2O5(OH)4
   O2(g)           -13.03    -15.92   -2.89  O2
   Quartz           -0.28     -4.26   -3.98  SiO2
   SiO2(a)          -1.55     -4.26   -2.71  SiO2
@@ -2009,7 +1991,7 @@ Phase               SI  log IAP  log K(T, P)   Initial       Final       Delta
 
 Gibbsite         -1.35     6.70      8.05    0.000e+00           0   0.000e+00
 K-feldspar       -1.30    -0.42      0.88    0.000e+00           0   0.000e+00
-K-mica           -0.00    12.97     12.97    0.000e+00   2.127e-05   2.127e-05
+K-mica            0.00    12.97     12.97    0.000e+00   2.127e-05   2.127e-05
 Kaolinite        -0.29     5.41      5.71    0.000e+00           0   0.000e+00
 
 -----------------------------Solution composition------------------------------
@@ -2024,26 +2006,25 @@ Kaolinite        -0.29     5.41      5.71    0.000e+00           0   0.000e+00
 
                                        pH  =   9.223      Charge balance
                                        pe  =   8.396      Adjusted to redox equilibrium
-      Specific Conductance (�S/cm,  25�C)  = 6
-                          Density (g/cm�)  =   0.99705
+      Specific Conductance (µS/cm,  25°C)  = 6
+                          Density (g/cm³)  =   0.99705
                                Volume (L)  =   1.00297
+                        Viscosity (mPa s)  =   0.89004
                         Activity of water  =   1.000
                  Ionic strength (mol/kgw)  =   4.273e-05
                        Mass of water (kg)  =   1.000e+00
                  Total alkalinity (eq/kg)  =   4.327e-05
-                    Total carbon (mol/kg)  =   0.000e+00
-                       Total CO2 (mol/kg)  =   0.000e+00
-                         Temperature (�C)  =  25.00
-                  Electrical balance (eq)  =  -1.541e-13
+                         Temperature (°C)  =  25.00
+                  Electrical balance (eq)  =  -3.049e-17
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  13
+                               Iterations  =  15
                                   Total H  = 1.110124e+02
                                   Total O  = 5.550647e+01
 
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm�/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
    OH-             1.704e-05   1.692e-05    -4.768    -4.772    -0.003     -4.13
    H+              6.029e-10   5.984e-10    -9.220    -9.223    -0.003      0.00
@@ -2054,12 +2035,12 @@ Al            1.804e-07
    Al(OH)2+        2.326e-13   2.308e-13   -12.633   -12.637    -0.003     (0)  
    AlOH+2          1.816e-17   1.762e-17   -16.741   -16.754    -0.013    -27.85
    Al+3            1.136e-21   1.062e-21   -20.945   -20.974    -0.029    -42.48
-H(0)          8.192e-39
+H(0)          8.193e-39
    H2              4.096e-39   4.096e-39   -38.388   -38.388     0.000     28.61
 K             4.273e-05
    K+              4.273e-05   4.240e-05    -4.369    -4.373    -0.003      8.99
-O(0)          4.969e-16
-   O2              2.485e-16   2.485e-16   -15.605   -15.605     0.000     30.40
+O(0)          4.968e-16
+   O2              2.484e-16   2.484e-16   -15.605   -15.605     0.000     30.40
 Si            1.282e-04
    H4SiO4          1.027e-04   1.027e-04    -3.989    -3.989     0.000     52.08
    H3SiO4-         2.550e-05   2.530e-05    -4.594    -4.597    -0.003     27.95
@@ -2075,7 +2056,7 @@ Si            1.282e-04
   H2(g)           -35.29    -38.39   -3.10  H2
   H2O(g)           -1.50     -0.00    1.50  H2O
   K-feldspar       -1.30     -0.42    0.88  KAlSi3O8
-  K-mica           -0.00     12.97   12.97  KAl3Si3O10(OH)2
+  K-mica            0.00     12.97   12.97  KAl3Si3O10(OH)2
   Kaolinite        -0.29      5.41    5.71  Al2Si2O5(OH)4
   O2(g)           -12.71    -15.60   -2.89  O2
   Quartz           -0.01     -3.99   -3.98  SiO2
@@ -2128,17 +2109,16 @@ Kaolinite        -0.48     5.23      5.71    0.000e+00           0   0.000e+00
 
                                        pH  =   9.303      Charge balance
                                        pe  =  -3.515      Adjusted to redox equilibrium
-      Specific Conductance (�S/cm,  25�C)  = 8
-                          Density (g/cm�)  =   0.99706
+      Specific Conductance (µS/cm,  25°C)  = 8
+                          Density (g/cm³)  =   0.99706
                                Volume (L)  =   1.00297
+                        Viscosity (mPa s)  =   0.89004
                         Activity of water  =   1.000
                  Ionic strength (mol/kgw)  =   6.671e-05
                        Mass of water (kg)  =   1.000e+00
                  Total alkalinity (eq/kg)  =   6.706e-05
-                    Total carbon (mol/kg)  =   0.000e+00
-                       Total CO2 (mol/kg)  =   0.000e+00
-                         Temperature (�C)  =  25.00
-                  Electrical balance (eq)  =  -3.030e-17
+                         Temperature (°C)  =  25.00
+                  Electrical balance (eq)  =  -4.146e-13
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
                                Iterations  =  15
                                   Total H  = 1.110124e+02
@@ -2147,7 +2127,7 @@ Kaolinite        -0.48     5.23      5.71    0.000e+00           0   0.000e+00
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm�/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
    OH-             2.052e-05   2.033e-05    -4.688    -4.692    -0.004     -4.13
    H+              5.026e-10   4.979e-10    -9.299    -9.303    -0.004      0.00
@@ -2158,7 +2138,7 @@ Al            1.175e-07
    Al(OH)2+        1.049e-13   1.039e-13   -12.979   -12.984    -0.004     (0)  
    AlOH+2          6.853e-18   6.599e-18   -17.164   -17.181    -0.016    -27.84
    Al+3            3.599e-22   3.308e-22   -21.444   -21.480    -0.037    -42.47
-H(0)          3.759e-15
+H(0)          3.760e-15
    H2              1.880e-15   1.880e-15   -14.726   -14.726     0.000     28.61
 K             6.671e-05
    K+              6.671e-05   6.608e-05    -4.176    -4.180    -0.004      8.99
@@ -2216,8 +2196,8 @@ Reaction 1.
 Phase               SI  log IAP  log K(T, P)   Initial       Final       Delta
 
 Gibbsite         -2.00     6.05      8.05    0.000e+00           0   0.000e+00
-K-feldspar       -0.00     0.87      0.88    0.000e+00   9.093e-06   9.093e-06
-K-mica           -0.00    12.97     12.97    0.000e+00   6.362e-05   6.362e-05
+K-feldspar        0.00     0.88      0.88    0.000e+00   9.093e-06   9.093e-06
+K-mica            0.00    12.97     12.97    0.000e+00   6.362e-05   6.362e-05
 Kaolinite        -0.72     4.99      5.71    0.000e+00           0   0.000e+00
 
 -----------------------------Solution composition------------------------------
@@ -2232,26 +2212,25 @@ Kaolinite        -0.72     4.99      5.71    0.000e+00           0   0.000e+00
 
                                        pH  =   9.388      Charge balance
                                        pe  =   8.438      Adjusted to redox equilibrium
-      Specific Conductance (�S/cm,  25�C)  = 14
-                          Density (g/cm�)  =   0.99707
+      Specific Conductance (µS/cm,  25°C)  = 14
+                          Density (g/cm³)  =   0.99707
                                Volume (L)  =   1.00297
+                        Viscosity (mPa s)  =   0.89005
                         Activity of water  =   1.000
                  Ionic strength (mol/kgw)  =   1.273e-04
                        Mass of water (kg)  =   1.000e+00
                  Total alkalinity (eq/kg)  =   1.275e-04
-                    Total carbon (mol/kg)  =   0.000e+00
-                       Total CO2 (mol/kg)  =   0.000e+00
-                         Temperature (�C)  =  25.00
-                  Electrical balance (eq)  =   6.359e-15
+                         Temperature (°C)  =  25.00
+                  Electrical balance (eq)  =   1.541e-16
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
-                               Iterations  =  14
+                               Iterations  =  15
                                   Total H  = 1.110123e+02
                                   Total O  = 5.550698e+01
 
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm�/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
    OH-             2.506e-05   2.474e-05    -4.601    -4.607    -0.006     -4.13
    H+              4.144e-10   4.092e-10    -9.383    -9.388    -0.006      0.00
@@ -2282,8 +2261,8 @@ Si            3.819e-04
   Gibbsite         -2.00      6.05    8.05  Al(OH)3
   H2(g)           -35.70    -38.80   -3.10  H2
   H2O(g)           -1.50     -0.00    1.50  H2O
-  K-feldspar       -0.00      0.87    0.88  KAlSi3O8
-  K-mica           -0.00     12.97   12.97  KAl3Si3O10(OH)2
+  K-feldspar        0.00      0.88    0.88  KAlSi3O8
+  K-mica            0.00     12.97   12.97  KAl3Si3O10(OH)2
   Kaolinite        -0.72      4.99    5.71  Al2Si2O5(OH)4
   O2(g)           -11.88    -14.77   -2.89  O2
   Quartz            0.43     -3.55   -3.98  SiO2
@@ -2410,16 +2389,15 @@ Initial solution 1.
 
                                        pH  =   7.000    
                                        pe  =   4.000    
-      Specific Conductance (�S/cm,  25�C)  = 0
-                          Density (g/cm�)  =   0.99704
+      Specific Conductance (µS/cm,  25°C)  = 0
+                          Density (g/cm³)  =   0.99704
                                Volume (L)  =   1.00297
+                        Viscosity (mPa s)  =   0.89002
                         Activity of water  =   1.000
                  Ionic strength (mol/kgw)  =   1.006e-07
                        Mass of water (kg)  =   1.000e+00
                  Total alkalinity (eq/kg)  =   1.217e-09
-                    Total carbon (mol/kg)  =   0.000e+00
-                       Total CO2 (mol/kg)  =   0.000e+00
-                         Temperature (�C)  =  25.00
+                         Temperature (°C)  =  25.00
                   Electrical balance (eq)  =  -1.216e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.60
                                Iterations  =   2
@@ -2429,7 +2407,7 @@ Initial solution 1.
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm�/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
    OH-             1.013e-07   1.012e-07    -6.995    -6.995    -0.000     -4.14
    H+              1.000e-07   1.000e-07    -7.000    -7.000    -0.000      0.00
@@ -2514,27 +2492,26 @@ Kaolinite        -9.09    -3.38      5.71    0.000e+00           0   0.000e+00
 ----------------------------Description of solution----------------------------
 
                                        pH  =   7.000      Charge balance
-                                       pe  =  11.365      Adjusted to redox equilibrium
-      Specific Conductance (�S/cm,  25�C)  = 0
-                          Density (g/cm�)  =   0.99704
+                                       pe  =  11.011      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm,  25°C)  = 0
+                          Density (g/cm³)  =   0.99704
                                Volume (L)  =   1.00297
+                        Viscosity (mPa s)  =   0.89002
                         Activity of water  =   1.000
                  Ionic strength (mol/kgw)  =   1.019e-07
                        Mass of water (kg)  =   1.000e+00
                  Total alkalinity (eq/kg)  =   6.279e-09
-                    Total carbon (mol/kg)  =   0.000e+00
-                       Total CO2 (mol/kg)  =   0.000e+00
-                         Temperature (�C)  =  25.00
+                         Temperature (°C)  =  25.00
                   Electrical balance (eq)  =  -1.216e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.60
-                               Iterations  =  38
+                               Iterations  =  34
                                   Total H  = 1.110124e+02
                                   Total O  = 5.550622e+01
 
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm�/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
    OH-             1.013e-07   1.013e-07    -6.994    -6.994    -0.000     -4.14
    H+              9.997e-08   9.993e-08    -7.000    -7.000    -0.000      0.00
@@ -2545,12 +2522,12 @@ Al            1.266e-09
    Al(OH)2+        4.178e-11   4.176e-11   -10.379   -10.379    -0.000     (0)  
    AlOH+2          5.332e-13   5.324e-13   -12.273   -12.274    -0.001    -27.87
    Al+3            5.375e-15   5.357e-15   -14.270   -14.271    -0.001    -42.53
-H(0)          2.637e-40
-   H2              1.318e-40   1.318e-40   -39.880   -39.880     0.000     28.61
+H(0)          1.346e-39
+   H2              6.732e-40   6.732e-40   -39.172   -39.172     0.000     28.61
 K             1.266e-09
    K+              1.266e-09   1.265e-09    -8.898    -8.898    -0.000      8.98
-O(0)          4.797e-13
-   O2              2.398e-13   2.398e-13   -12.620   -12.620     0.000     30.40
+O(0)          1.839e-14
+   O2              9.197e-15   9.197e-15   -14.036   -14.036     0.000     30.40
 Si            3.797e-09
    H4SiO4          3.791e-09   3.791e-09    -8.421    -8.421     0.000     52.08
    H3SiO4-         5.596e-12   5.594e-12   -11.252   -11.252    -0.000     27.94
@@ -2563,12 +2540,12 @@ Si            3.797e-09
   Al(OH)3(a)       -4.07      6.73   10.80  Al(OH)3
   Chalcedony       -4.87     -8.42   -3.55  SiO2
   Gibbsite         -1.32      6.73    8.05  Al(OH)3
-  H2(g)           -36.78    -39.88   -3.10  H2
+  H2(g)           -36.07    -39.17   -3.10  H2
   H2O(g)           -1.50     -0.00    1.50  H2O
   K-feldspar      -21.31    -20.43    0.88  KAlSi3O8
   K-mica          -19.94     -6.97   12.97  KAl3Si3O10(OH)2
   Kaolinite        -9.09     -3.38    5.71  Al2Si2O5(OH)4
-  O2(g)            -9.73    -12.62   -2.89  O2
+  O2(g)           -11.14    -14.04   -2.89  O2
   Quartz           -4.44     -8.42   -3.98  SiO2
   SiO2(a)          -5.71     -8.42   -2.71  SiO2
 
@@ -2615,17 +2592,16 @@ Kaolinite        -4.93     0.78      5.71    0.000e+00           0   0.000e+00
 ----------------------------Description of solution----------------------------
 
                                        pH  =   7.003      Charge balance
-                                       pe  =  11.361      Adjusted to redox equilibrium
-      Specific Conductance (�S/cm,  25�C)  = 0
-                          Density (g/cm�)  =   0.99704
+                                       pe  =  10.987      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm,  25°C)  = 0
+                          Density (g/cm³)  =   0.99704
                                Volume (L)  =   1.00297
+                        Viscosity (mPa s)  =   0.89002
                         Activity of water  =   1.000
                  Ionic strength (mol/kgw)  =   1.143e-07
                        Mass of water (kg)  =   1.000e+00
                  Total alkalinity (eq/kg)  =   5.690e-08
-                    Total carbon (mol/kg)  =   0.000e+00
-                       Total CO2 (mol/kg)  =   0.000e+00
-                         Temperature (�C)  =  25.00
+                         Temperature (°C)  =  25.00
                   Electrical balance (eq)  =  -1.216e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.53
                                Iterations  =   9
@@ -2635,7 +2611,7 @@ Kaolinite        -4.93     0.78      5.71    0.000e+00           0   0.000e+00
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm�/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
    OH-             1.020e-07   1.020e-07    -6.991    -6.991    -0.000     -4.14
    H+              9.928e-08   9.924e-08    -7.003    -7.003    -0.000      0.00
@@ -2646,12 +2622,12 @@ Al            1.392e-08
    Al(OH)2+        4.535e-10   4.534e-10    -9.343    -9.344    -0.000     (0)  
    AlOH+2          5.750e-12   5.741e-12   -11.240   -11.241    -0.001    -27.87
    Al+3            5.756e-14   5.735e-14   -13.240   -13.241    -0.002    -42.53
-H(0)          2.644e-40
-   H2              1.322e-40   1.322e-40   -39.879   -39.879     0.000     28.61
+H(0)          1.484e-39
+   H2              7.418e-40   7.418e-40   -39.130   -39.130     0.000     28.61
 K             1.392e-08
    K+              1.392e-08   1.392e-08    -7.856    -7.856    -0.000      8.98
-O(0)          4.770e-13
-   O2              2.385e-13   2.385e-13   -12.623   -12.623     0.000     30.40
+O(0)          1.515e-14
+   O2              7.576e-15   7.576e-15   -14.121   -14.121     0.000     30.40
 Si            4.176e-08
    H4SiO4          4.170e-08   4.170e-08    -7.380    -7.380     0.000     52.08
    H3SiO4-         6.198e-11   6.196e-11   -10.208   -10.208    -0.000     27.94
@@ -2664,12 +2640,12 @@ Si            4.176e-08
   Al(OH)3(a)       -3.03      7.77   10.80  Al(OH)3
   Chalcedony       -3.83     -7.38   -3.55  SiO2
   Gibbsite         -0.28      7.77    8.05  Al(OH)3
-  H2(g)           -36.78    -39.88   -3.10  H2
+  H2(g)           -36.03    -39.13   -3.10  H2
   H2O(g)           -1.50     -0.00    1.50  H2O
   K-feldspar      -16.10    -15.22    0.88  KAlSi3O8
   K-mica          -12.66      0.31   12.97  KAl3Si3O10(OH)2
   Kaolinite        -4.93      0.78    5.71  Al2Si2O5(OH)4
-  O2(g)            -9.73    -12.62   -2.89  O2
+  O2(g)           -11.23    -14.12   -2.89  O2
   Quartz           -3.40     -7.38   -3.98  SiO2
   SiO2(a)          -4.67     -7.38   -2.71  SiO2
 
@@ -2717,17 +2693,16 @@ Kaolinite        -2.36     3.35      5.71    0.000e+00           0   0.000e+00
 ----------------------------Description of solution----------------------------
 
                                        pH  =   7.209      Charge balance
-                                       pe  =  11.154      Adjusted to redox equilibrium
-      Specific Conductance (�S/cm,  25�C)  = 0
-                          Density (g/cm�)  =   0.99704
+                                       pe  =  10.746      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm,  25°C)  = 0
+                          Density (g/cm³)  =   0.99704
                                Volume (L)  =   1.00297
+                        Viscosity (mPa s)  =   0.89003
                         Activity of water  =   1.000
                  Ionic strength (mol/kgw)  =   2.035e-07
                        Mass of water (kg)  =   1.000e+00
                  Total alkalinity (eq/kg)  =   2.647e-07
-                    Total carbon (mol/kg)  =   0.000e+00
-                       Total CO2 (mol/kg)  =   0.000e+00
-                         Temperature (�C)  =  25.00
+                         Temperature (°C)  =  25.00
                   Electrical balance (eq)  =  -1.216e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.30
                                Iterations  =  10
@@ -2737,7 +2712,7 @@ Kaolinite        -2.36     3.35      5.71    0.000e+00           0   0.000e+00
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm�/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
    OH-             1.639e-07   1.638e-07    -6.785    -6.786    -0.000     -4.14
    H+              6.183e-08   6.180e-08    -7.209    -7.209    -0.000      0.00
@@ -2748,12 +2723,12 @@ Al            4.101e-08
    Al(OH)2+        5.388e-10   5.386e-10    -9.269    -9.269    -0.000     (0)  
    AlOH+2          4.255e-12   4.246e-12   -11.371   -11.372    -0.001    -27.87
    Al+3            2.654e-14   2.642e-14   -13.576   -13.578    -0.002    -42.53
-H(0)          2.658e-40
-   H2              1.329e-40   1.329e-40   -39.876   -39.876     0.000     28.61
+H(0)          1.742e-39
+   H2              8.708e-40   8.708e-40   -39.060   -39.060     0.000     28.61
 K             1.405e-07
    K+              1.405e-07   1.404e-07    -6.852    -6.853    -0.000      8.98
-O(0)          4.721e-13
-   O2              2.360e-13   2.360e-13   -12.627   -12.627     0.000     30.40
+O(0)          1.099e-14
+   O2              5.497e-15   5.497e-15   -14.260   -14.260     0.000     30.40
 Si            4.214e-07
    H4SiO4          4.204e-07   4.204e-07    -6.376    -6.376     0.000     52.08
    H3SiO4-         1.004e-09   1.003e-09    -8.998    -8.999    -0.000     27.94
@@ -2766,12 +2741,12 @@ Si            4.214e-07
   Al(OH)3(a)       -2.75      8.05   10.80  Al(OH)3
   Chalcedony       -2.82     -6.38   -3.55  SiO2
   Gibbsite         -0.00      8.05    8.05  Al(OH)3
-  H2(g)           -36.78    -39.88   -3.10  H2
+  H2(g)           -35.96    -39.06   -3.10  H2
   H2O(g)           -1.50     -0.00    1.50  H2O
   K-feldspar      -11.60    -10.72    0.88  KAlSi3O8
   K-mica           -7.60      5.37   12.97  KAl3Si3O10(OH)2
   Kaolinite        -2.36      3.35    5.71  Al2Si2O5(OH)4
-  O2(g)            -9.73    -12.63   -2.89  O2
+  O2(g)           -11.37    -14.26   -2.89  O2
   Quartz           -2.40     -6.38   -3.98  SiO2
   SiO2(a)          -3.66     -6.38   -2.71  SiO2
 
@@ -2804,7 +2779,7 @@ A: Gibbsite                        1100   1.4048e-01   3.5642e-01  -6.3763e+00
                                                       Moles in assemblage
 Phase               SI  log IAP  log K(T, P)   Initial       Final       Delta
 
-Gibbsite         -0.00     8.05      8.05    9.946e-08   1.144e-06   1.045e-06
+Gibbsite          0.00     8.05      8.05    9.946e-08   1.144e-06   1.045e-06
 K-mica           -2.79    10.18     12.97    0.000e+00           0   0.000e+00
 Kaolinite        -0.37     5.33      5.71    0.000e+00           0   0.000e+00
 
@@ -2819,27 +2794,26 @@ Kaolinite        -0.37     5.33      5.71    0.000e+00           0   0.000e+00
 ----------------------------Description of solution----------------------------
 
                                        pH  =   8.032      Charge balance
-                                       pe  =  10.324      Adjusted to redox equilibrium
-      Specific Conductance (�S/cm,  25�C)  = 0
-                          Density (g/cm�)  =   0.99704
+                                       pe  =  -2.768      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm,  25°C)  = 0
+                          Density (g/cm³)  =   0.99704
                                Volume (L)  =   1.00297
+                        Viscosity (mPa s)  =   0.89003
                         Activity of water  =   1.000
                  Ionic strength (mol/kgw)  =   1.416e-06
                        Mass of water (kg)  =   1.000e+00
                  Total alkalinity (eq/kg)  =   2.193e-06
-                    Total carbon (mol/kg)  =   0.000e+00
-                       Total CO2 (mol/kg)  =   0.000e+00
-                         Temperature (�C)  =  25.00
+                         Temperature (°C)  =  25.00
                   Electrical balance (eq)  =  -1.216e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.04
-                               Iterations  =  67
+                               Iterations  = 137
                                   Total H  = 1.110124e+02
                                   Total O  = 5.550622e+01
 
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm�/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
    OH-             1.090e-06   1.089e-06    -5.963    -5.963    -0.001     -4.14
    H+              9.311e-09   9.298e-09    -8.031    -8.032    -0.001      0.00
@@ -2850,12 +2824,12 @@ Al            2.620e-07
    Al(OH)2+        8.115e-11   8.104e-11   -10.091   -10.091    -0.001     (0)  
    AlOH+2          9.668e-14   9.614e-14   -13.015   -13.017    -0.002    -27.87
    Al+3            9.113e-17   8.999e-17   -16.040   -16.046    -0.005    -42.52
-H(0)          2.757e-40
-   H2              1.378e-40   1.378e-40   -39.861   -39.861     0.000     28.61
+H(0)          4.202e-14
+   H2              2.101e-14   2.101e-14   -13.678   -13.678     0.000     28.61
 K             1.406e-06
    K+              1.406e-06   1.404e-06    -5.852    -5.853    -0.001      8.98
-O(0)          4.388e-13
-   O2              2.194e-13   2.194e-13   -12.659   -12.659     0.000     30.40
+O(0)          0.000e+00
+   O2              0.000e+00   0.000e+00   -65.025   -65.025     0.000     30.40
 Si            4.218e-06
    H4SiO4          4.152e-06   4.152e-06    -5.382    -5.382     0.000     52.08
    H3SiO4-         6.594e-08   6.584e-08    -7.181    -7.181    -0.001     27.94
@@ -2867,13 +2841,13 @@ Si            4.218e-06
 
   Al(OH)3(a)       -2.75      8.05   10.80  Al(OH)3
   Chalcedony       -1.83     -5.38   -3.55  SiO2
-  Gibbsite         -0.00      8.05    8.05  Al(OH)3
-  H2(g)           -36.76    -39.86   -3.10  H2
+  Gibbsite          0.00      8.05    8.05  Al(OH)3
+  H2(g)           -10.58    -13.68   -3.10  H2
   H2O(g)           -1.50     -0.00    1.50  H2O
   K-feldspar       -6.79     -5.92    0.88  KAlSi3O8
   K-mica           -2.79     10.18   12.97  KAl3Si3O10(OH)2
   Kaolinite        -0.37      5.33    5.71  Al2Si2O5(OH)4
-  O2(g)            -9.77    -12.66   -2.89  O2
+  O2(g)           -62.13    -65.02   -2.89  O2
   Quartz           -1.40     -5.38   -3.98  SiO2
   SiO2(a)          -2.67     -5.38   -2.71  SiO2
 
@@ -2910,7 +2884,7 @@ Phase               SI  log IAP  log K(T, P)   Initial       Final       Delta
 
 Gibbsite         -0.59     7.45      8.05    1.144e-06           0  -1.144e-06
 K-mica           -0.28    12.69     12.97    0.000e+00           0   0.000e+00
-Kaolinite        -0.00     5.71      5.71    0.000e+00   6.730e-06   6.730e-06
+Kaolinite         0.00     5.71      5.71    0.000e+00   6.730e-06   6.730e-06
 
 -----------------------------Solution composition------------------------------
 
@@ -2923,17 +2897,16 @@ Kaolinite        -0.00     5.71      5.71    0.000e+00   6.730e-06   6.730e-06
 ----------------------------Description of solution----------------------------
 
                                        pH  =   8.987      Charge balance
-                                       pe  =   9.376      Adjusted to redox equilibrium
-      Specific Conductance (�S/cm,  25�C)  = 2
-                          Density (g/cm�)  =   0.99705
+                                       pe  =  -3.532      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm,  25°C)  = 3
+                          Density (g/cm³)  =   0.99705
                                Volume (L)  =   1.00297
+                        Viscosity (mPa s)  =   0.89003
                         Activity of water  =   1.000
                  Ionic strength (mol/kgw)  =   1.406e-05
                        Mass of water (kg)  =   1.000e+00
                  Total alkalinity (eq/kg)  =   1.586e-05
-                    Total carbon (mol/kg)  =   0.000e+00
-                       Total CO2 (mol/kg)  =   0.000e+00
-                         Temperature (�C)  =  25.00
+                         Temperature (°C)  =  25.00
                   Electrical balance (eq)  =  -1.216e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
                                Iterations  = 468
@@ -2943,7 +2916,7 @@ Kaolinite        -0.00     5.71      5.71    0.000e+00   6.730e-06   6.730e-06
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm�/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
    OH-             9.856e-06   9.813e-06    -5.006    -5.008    -0.002     -4.13
    H+              1.036e-09   1.031e-09    -8.985    -8.987    -0.002      0.00
@@ -2954,12 +2927,12 @@ Al            5.993e-07
    Al(OH)2+        2.295e-12   2.285e-12   -11.639   -11.641    -0.002     (0)  
    AlOH+2          3.060e-16   3.007e-16   -15.514   -15.522    -0.008    -27.86
    Al+3            3.247e-20   3.122e-20   -19.489   -19.506    -0.017    -42.50
-H(0)          2.665e-40
-   H2              1.333e-40   1.333e-40   -39.875   -39.875     0.000     28.61
+H(0)          1.747e-14
+   H2              8.737e-15   8.737e-15   -14.059   -14.059     0.000     28.61
 K             1.406e-05
    K+              1.406e-05   1.400e-05    -4.852    -4.854    -0.002      8.98
-O(0)          4.695e-13
-   O2              2.348e-13   2.348e-13   -12.629   -12.629     0.000     30.40
+O(0)          0.000e+00
+   O2              0.000e+00   0.000e+00   -64.263   -64.263     0.000     30.40
 Si            2.872e-05
    H4SiO4          2.511e-05   2.511e-05    -4.600    -4.600     0.000     52.08
    H3SiO4-         3.606e-06   3.590e-06    -5.443    -5.445    -0.002     27.95
@@ -2972,12 +2945,12 @@ Si            2.872e-05
   Al(OH)3(a)       -3.35      7.45   10.80  Al(OH)3
   Chalcedony       -1.05     -4.60   -3.55  SiO2
   Gibbsite         -0.59      7.45    8.05  Al(OH)3
-  H2(g)           -36.77    -39.88   -3.10  H2
+  H2(g)           -10.96    -14.06   -3.10  H2
   H2O(g)           -1.50     -0.00    1.50  H2O
   K-feldspar       -3.09     -2.21    0.88  KAlSi3O8
   K-mica           -0.28     12.69   12.97  KAl3Si3O10(OH)2
-  Kaolinite        -0.00      5.71    5.71  Al2Si2O5(OH)4
-  O2(g)            -9.74    -12.63   -2.89  O2
+  Kaolinite         0.00      5.71    5.71  Al2Si2O5(OH)4
+  O2(g)           -61.37    -64.26   -2.89  O2
   Quartz           -0.62     -4.60   -3.98  SiO2
   SiO2(a)          -1.89     -4.60   -2.71  SiO2
 
@@ -3029,27 +3002,26 @@ Kaolinite        -0.57     5.14      5.71    6.730e-06           0  -6.730e-06
 ----------------------------Description of solution----------------------------
 
                                        pH  =   9.338      Charge balance
-                                       pe  =   8.994      Adjusted to redox equilibrium
-      Specific Conductance (�S/cm,  25�C)  = 10
-                          Density (g/cm�)  =   0.99706
+                                       pe  =   9.197      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm,  25°C)  = 10
+                          Density (g/cm³)  =   0.99706
                                Volume (L)  =   1.00297
+                        Viscosity (mPa s)  =   0.89004
                         Activity of water  =   1.000
                  Ionic strength (mol/kgw)  =   8.446e-05
                        Mass of water (kg)  =   1.000e+00
                  Total alkalinity (eq/kg)  =   8.473e-05
-                    Total carbon (mol/kg)  =   0.000e+00
-                       Total CO2 (mol/kg)  =   0.000e+00
-                         Temperature (�C)  =  25.00
+                         Temperature (°C)  =  25.00
                   Electrical balance (eq)  =  -1.219e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  = 3072
+                               Iterations  = 3370
                                   Total H  = 1.110123e+02
                                   Total O  = 5.550672e+01
 
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm�/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
    OH-             2.227e-05   2.204e-05    -4.652    -4.657    -0.005     -4.13
    H+              4.641e-10   4.593e-10    -9.333    -9.338    -0.005      0.00
@@ -3060,12 +3032,12 @@ Al            9.244e-08
    Al(OH)2+        7.020e-14   6.946e-14   -13.154   -13.158    -0.005     (0)  
    AlOH+2          4.247e-18   4.070e-18   -17.372   -17.390    -0.018    -27.84
    Al+3            2.069e-22   1.882e-22   -21.684   -21.725    -0.041    -42.46
-H(0)          3.066e-40
-   H2              1.533e-40   1.533e-40   -39.814   -39.814     0.000     28.61
+H(0)          0.000e+00
+   H2              0.000e+00   0.000e+00   -40.221   -40.221     0.000     28.61
 K             8.445e-05
    K+              8.445e-05   8.355e-05    -4.073    -4.078    -0.005      8.99
-O(0)          3.547e-13
-   O2              1.774e-13   1.774e-13   -12.751   -12.751     0.000     30.40
+O(0)          2.302e-12
+   O2              1.151e-12   1.151e-12   -11.939   -11.939     0.000     30.40
 Si            2.534e-04
    H4SiO4          1.913e-04   1.913e-04    -3.718    -3.718     0.000     52.08
    H3SiO4-         6.207e-05   6.141e-05    -4.207    -4.212    -0.005     27.95
@@ -3078,12 +3050,12 @@ Si            2.534e-04
   Al(OH)3(a)       -4.51      6.29   10.80  Al(OH)3
   Chalcedony       -0.17     -3.72   -3.55  SiO2
   Gibbsite         -1.76      6.29    8.05  Al(OH)3
-  H2(g)           -36.71    -39.81   -3.10  H2
+  H2(g)           -37.12    -40.22   -3.10  H2
   H2O(g)           -1.50     -0.00    1.50  H2O
   K-feldspar       -0.48      0.39    0.88  KAlSi3O8
   K-mica           -0.00     12.97   12.97  KAl3Si3O10(OH)2
   Kaolinite        -0.57      5.14    5.71  Al2Si2O5(OH)4
-  O2(g)            -9.86    -12.75   -2.89  O2
+  O2(g)            -9.05    -11.94   -2.89  O2
   Quartz            0.26     -3.72   -3.98  SiO2
   SiO2(a)          -1.01     -3.72   -2.71  SiO2
 
@@ -3122,7 +3094,7 @@ F: K-mica    -> K-feldspar   4.7638e+07   1.9074e+02   5.4868e+00  -3.5536e+00
 Phase               SI  log IAP  log K(T, P)   Initial       Final       Delta
 
 Gibbsite         -2.00     6.05      8.05    0.000e+00           0   0.000e+00
-K-mica           -0.00    12.97     12.97    4.218e-05   6.362e-05   2.144e-05
+K-mica            0.00    12.97     12.97    4.218e-05   6.362e-05   2.144e-05
 Kaolinite        -0.72     4.99      5.71    0.000e+00           0   0.000e+00
 
 -----------------------------Solution composition------------------------------
@@ -3136,17 +3108,16 @@ Kaolinite        -0.72     4.99      5.71    0.000e+00           0   0.000e+00
 ----------------------------Description of solution----------------------------
 
                                        pH  =   9.388      Charge balance
-                                       pe  =   8.949      Adjusted to redox equilibrium
-      Specific Conductance (�S/cm,  25�C)  = 14
-                          Density (g/cm�)  =   0.99707
+                                       pe  =   9.153      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm,  25°C)  = 14
+                          Density (g/cm³)  =   0.99707
                                Volume (L)  =   1.00297
+                        Viscosity (mPa s)  =   0.89005
                         Activity of water  =   1.000
                  Ionic strength (mol/kgw)  =   1.273e-04
                        Mass of water (kg)  =   1.000e+00
                  Total alkalinity (eq/kg)  =   1.275e-04
-                    Total carbon (mol/kg)  =   0.000e+00
-                       Total CO2 (mol/kg)  =   0.000e+00
-                         Temperature (�C)  =  25.00
+                         Temperature (°C)  =  25.00
                   Electrical balance (eq)  =  -1.220e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
                                Iterations  = 1790
@@ -3156,7 +3127,7 @@ Kaolinite        -0.72     4.99      5.71    0.000e+00           0   0.000e+00
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm�/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
    OH-             2.506e-05   2.474e-05    -4.601    -4.607    -0.006     -4.13
    H+              4.144e-10   4.091e-10    -9.383    -9.388    -0.006      0.00
@@ -3167,12 +3138,12 @@ Al            5.973e-08
    Al(OH)2+        3.600e-14   3.553e-14   -13.444   -13.449    -0.006     (0)  
    AlOH+2          1.954e-18   1.855e-18   -17.709   -17.732    -0.023    -27.83
    Al+3            8.576e-23   7.641e-23   -22.067   -22.117    -0.050    -42.44
-H(0)          2.993e-40
-   H2              1.496e-40   1.496e-40   -39.825   -39.825     0.000     28.61
+H(0)          0.000e+00
+   H2              0.000e+00   0.000e+00   -40.233   -40.233     0.000     28.61
 K             1.273e-04
    K+              1.273e-04   1.256e-04    -3.895    -3.901    -0.006      8.99
-O(0)          3.723e-13
-   O2              1.862e-13   1.862e-13   -12.730   -12.730     0.000     30.40
+O(0)          2.435e-12
+   O2              1.217e-12   1.218e-12   -11.915   -11.915     0.000     30.40
 Si            3.819e-04
    H4SiO4          2.797e-04   2.797e-04    -3.553    -3.553     0.000     52.08
    H3SiO4-         1.021e-04   1.008e-04    -3.991    -3.996    -0.006     27.95
@@ -3185,12 +3156,12 @@ Si            3.819e-04
   Al(OH)3(a)       -4.75      6.05   10.80  Al(OH)3
   Chalcedony       -0.00     -3.55   -3.55  SiO2
   Gibbsite         -2.00      6.05    8.05  Al(OH)3
-  H2(g)           -36.72    -39.82   -3.10  H2
+  H2(g)           -37.13    -40.23   -3.10  H2
   H2O(g)           -1.50     -0.00    1.50  H2O
   K-feldspar       -0.00      0.87    0.88  KAlSi3O8
-  K-mica           -0.00     12.97   12.97  KAl3Si3O10(OH)2
+  K-mica            0.00     12.97   12.97  KAl3Si3O10(OH)2
   Kaolinite        -0.72      4.99    5.71  Al2Si2O5(OH)4
-  O2(g)            -9.84    -12.73   -2.89  O2
+  O2(g)            -9.02    -11.91   -2.89  O2
   Quartz            0.43     -3.55   -3.98  SiO2
   SiO2(a)          -0.84     -3.55   -2.71  SiO2
 
@@ -3253,16 +3224,15 @@ Initial solution 1.
 
                                        pH  =  11.000    
                                        pe  =   4.000    
-      Specific Conductance (�S/cm,  25�C)  = 280
-                          Density (g/cm�)  =   0.99712
+      Specific Conductance (µS/cm,  25°C)  = 289
+                          Density (g/cm³)  =   0.99712
                                Volume (L)  =   1.00297
+                        Viscosity (mPa s)  =   0.89020
                         Activity of water  =   1.000
                  Ionic strength (mol/kgw)  =   1.175e-03
                        Mass of water (kg)  =   1.000e+00
                  Total alkalinity (eq/kg)  =   2.064e-03
-                    Total carbon (mol/kg)  =   0.000e+00
-                       Total CO2 (mol/kg)  =   0.000e+00
-                         Temperature (�C)  =  25.00
+                         Temperature (°C)  =  25.00
                   Electrical balance (eq)  =  -2.704e-04
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  = -11.51
                                Iterations  =   5
@@ -3272,7 +3242,7 @@ Initial solution 1.
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm�/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
    OH-             1.052e-03   1.012e-03    -2.978    -2.995    -0.017     -4.10
    H+              1.037e-11   1.000e-11   -10.984   -11.000    -0.016      0.00
@@ -3328,26 +3298,25 @@ Initial solution 2.
 
                                        pH  =   7.000    
                                        pe  =   4.000    
-      Specific Conductance (�S/cm,  25�C)  = 189
-                          Density (g/cm�)  =   0.99712
+      Specific Conductance (µS/cm,  25°C)  = 189
+                          Density (g/cm³)  =   0.99712
                                Volume (L)  =   1.00299
+                        Viscosity (mPa s)  =   0.89010
                         Activity of water  =   1.000
                  Ionic strength (mol/kgw)  =   1.333e-03
                        Mass of water (kg)  =   1.000e+00
                  Total alkalinity (eq/kg)  =   1.178e-07
-                    Total carbon (mol/kg)  =   0.000e+00
-                       Total CO2 (mol/kg)  =   0.000e+00
-                         Temperature (�C)  =  25.00
+                         Temperature (°C)  =  25.00
                   Electrical balance (eq)  =   2.666e-03
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  99.99
-                               Iterations  =   7
+                               Iterations  =   7 (12 overall)
                                   Total H  = 1.110125e+02
                                   Total O  = 5.550624e+01
 
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm�/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
    OH-             1.055e-07   1.012e-07    -6.977    -6.995    -0.018     -4.10
    H+              1.039e-07   1.000e-07    -6.983    -7.000    -0.017      0.00
@@ -3403,26 +3372,25 @@ Initial solution 3.
 
                                        pH  =   7.000    
                                        pe  =   4.000    
-      Specific Conductance (�S/cm,  25�C)  = 189
-                          Density (g/cm�)  =   0.99715
+      Specific Conductance (µS/cm,  25°C)  = 189
+                          Density (g/cm³)  =   0.99715
                                Volume (L)  =   1.00302
+                        Viscosity (mPa s)  =   0.89005
                         Activity of water  =   1.000
                  Ionic strength (mol/kgw)  =   1.333e-03
                        Mass of water (kg)  =   1.000e+00
                  Total alkalinity (eq/kg)  =   9.863e-07
-                    Total carbon (mol/kg)  =   0.000e+00
-                       Total CO2 (mol/kg)  =   0.000e+00
-                         Temperature (�C)  =  25.00
+                         Temperature (°C)  =  25.00
                   Electrical balance (eq)  =   2.665e-03
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  99.92
-                               Iterations  =   7
+                               Iterations  =   7 (19 overall)
                                   Total H  = 1.110150e+02
                                   Total O  = 5.550878e+01
 
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm�/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
    OH-             1.055e-07   1.012e-07    -6.977    -6.995    -0.018     -4.10
    H+              1.039e-07   1.000e-07    -6.983    -7.000    -0.017      0.00
@@ -3478,26 +3446,25 @@ Initial solution 4.
 
                                        pH  =   7.000    
                                        pe  =   4.000    
-      Specific Conductance (�S/cm,  25�C)  = 0
-                          Density (g/cm�)  =   1.01094
+      Specific Conductance (µS/cm,  25°C)  = 0
+                          Density (g/cm³)  =   1.01094
                                Volume (L)  =   1.01964
+                        Viscosity (mPa s)  =   0.89002
                         Activity of water  =   0.995
                  Ionic strength (mol/kgw)  =   2.403e-04
                        Mass of water (kg)  =   1.000e+00
                  Total alkalinity (eq/kg)  =   4.803e-04
-                    Total carbon (mol/kg)  =   0.000e+00
-                       Total CO2 (mol/kg)  =   0.000e+00
-                         Temperature (�C)  =  25.00
+                         Temperature (°C)  =  25.00
                   Electrical balance (eq)  =  -4.803e-04
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  = -99.95
-                               Iterations  =  10
+                               Iterations  =  10 (29 overall)
                                   Total H  = 1.122938e+02
                                   Total O  = 5.678810e+01
 
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm�/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
    OH-             1.025e-07   1.007e-07    -6.989    -6.997    -0.008     -4.12
    H+              1.018e-07   1.000e-07    -6.992    -7.000    -0.008      0.00
@@ -3588,16 +3555,15 @@ Initial solution 1.
 
                                        pH  =  11.000    
                                        pe  =   4.000    
-      Specific Conductance (�S/cm,  25�C)  = 280
-                          Density (g/cm�)  =   0.99714
+      Specific Conductance (µS/cm,  25°C)  = 280
+                          Density (g/cm³)  =   0.99714
                                Volume (L)  =   1.00299
+                        Viscosity (mPa s)  =   0.89016
                         Activity of water  =   1.000
                  Ionic strength (mol/kgw)  =   1.372e-03
                        Mass of water (kg)  =   1.000e+00
                  Total alkalinity (eq/kg)  =   1.700e-03
-                    Total carbon (mol/kg)  =   0.000e+00
-                       Total CO2 (mol/kg)  =   0.000e+00
-                         Temperature (�C)  =  25.00
+                         Temperature (°C)  =  25.00
                   Electrical balance (eq)  =  -6.497e-04
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  = -23.76
                                Iterations  =   5
@@ -3607,7 +3573,7 @@ Initial solution 1.
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm�/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
    OH-             1.055e-03   1.012e-03    -2.977    -2.995    -0.018     -4.10
    H+              1.040e-11   1.000e-11   -10.983   -11.000    -0.017      0.00
@@ -3663,26 +3629,25 @@ Initial solution 2.
 
                                        pH  =   7.000    
                                        pe  =   4.000    
-      Specific Conductance (�S/cm,  25�C)  = 189
-                          Density (g/cm�)  =   0.99715
+      Specific Conductance (µS/cm,  25°C)  = 189
+                          Density (g/cm³)  =   0.99715
                                Volume (L)  =   1.00302
+                        Viscosity (mPa s)  =   0.89005
                         Activity of water  =   1.000
                  Ionic strength (mol/kgw)  =   1.333e-03
                        Mass of water (kg)  =   1.000e+00
                  Total alkalinity (eq/kg)  =   9.863e-07
-                    Total carbon (mol/kg)  =   0.000e+00
-                       Total CO2 (mol/kg)  =   0.000e+00
-                         Temperature (�C)  =  25.00
+                         Temperature (°C)  =  25.00
                   Electrical balance (eq)  =   2.665e-03
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  99.92
-                               Iterations  =   7
+                               Iterations  =   7 (12 overall)
                                   Total H  = 1.110150e+02
                                   Total O  = 5.550878e+01
 
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm�/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
    OH-             1.055e-07   1.012e-07    -6.977    -6.995    -0.018     -4.10
    H+              1.039e-07   1.000e-07    -6.983    -7.000    -0.017      0.00
@@ -3738,26 +3703,25 @@ Initial solution 3.
 
                                        pH  =   7.000    
                                        pe  =   4.000    
-      Specific Conductance (�S/cm,  25�C)  = 189
-                          Density (g/cm�)  =   0.99712
+      Specific Conductance (µS/cm,  25°C)  = 189
+                          Density (g/cm³)  =   0.99712
                                Volume (L)  =   1.00299
+                        Viscosity (mPa s)  =   0.89010
                         Activity of water  =   1.000
                  Ionic strength (mol/kgw)  =   1.333e-03
                        Mass of water (kg)  =   1.000e+00
                  Total alkalinity (eq/kg)  =   1.178e-07
-                    Total carbon (mol/kg)  =   0.000e+00
-                       Total CO2 (mol/kg)  =   0.000e+00
-                         Temperature (�C)  =  25.00
+                         Temperature (°C)  =  25.00
                   Electrical balance (eq)  =   2.666e-03
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  99.99
-                               Iterations  =   7
+                               Iterations  =   7 (19 overall)
                                   Total H  = 1.110125e+02
                                   Total O  = 5.550624e+01
 
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm�/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
    OH-             1.055e-07   1.012e-07    -6.977    -6.995    -0.018     -4.10
    H+              1.039e-07   1.000e-07    -6.983    -7.000    -0.017      0.00
@@ -3813,26 +3777,25 @@ Initial solution 4.
 
                                        pH  =   7.000    
                                        pe  =   4.000    
-      Specific Conductance (�S/cm,  25�C)  = 0
-                          Density (g/cm�)  =   0.99704
+      Specific Conductance (µS/cm,  25°C)  = 0
+                          Density (g/cm³)  =   0.99704
                                Volume (L)  =   1.00297
+                        Viscosity (mPa s)  =   0.89002
                         Activity of water  =   1.000
                  Ionic strength (mol/kgw)  =   1.229e-07
                        Mass of water (kg)  =   1.000e+00
                  Total alkalinity (eq/kg)  =   1.131e-07
-                    Total carbon (mol/kg)  =   0.000e+00
-                       Total CO2 (mol/kg)  =   0.000e+00
-                         Temperature (�C)  =  25.00
+                         Temperature (°C)  =  25.00
                   Electrical balance (eq)  =  -2.394e-08
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -9.74
-                               Iterations  =   6
+                               Iterations  =   6 (25 overall)
                                   Total H  = 1.110125e+02
                                   Total O  = 5.550624e+01
 
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm�/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
    OH-             1.013e-07   1.012e-07    -6.995    -6.995    -0.000     -4.14
    H+              1.000e-07   1.000e-07    -7.000    -7.000    -0.000      0.00
@@ -3882,7 +3845,3 @@ End of simulation.
 Reading input data for simulation 12.
 -------------------------------------
 
-------------------------------
-End of Run after 0.27 Seconds.
-------------------------------
-
diff --git a/ex6A-B.sel b/ex6A-B.sel
index 7e1a8690..dbbd6029 100644
--- a/ex6A-B.sel
+++ b/ex6A-B.sel
@@ -1,22 +1,22 @@
          sim	       state	        soln	      dist_x	        time	        step	          pH	          pe	       la_K+	       la_H+	   la_H4SiO4	    Gibbsite	  d_Gibbsite	   Kaolinite	 d_Kaolinite	      K-mica	    d_K-mica	  K-feldspar	d_K-feldspar	 si_Gibbsite	si_Kaolinite	   si_K-mica	si_K-feldspar	
            1	      i_soln	           1	         -99	         -99	         -99	     6.99738	           4	 -1.0000e+03	 -6.9974e+00	 -1.0000e+03	  0.0000e+00	  0.0000e+00	  0.0000e+00	  0.0000e+00	  0.0000e+00	  0.0000e+00	  0.0000e+00	  0.0000e+00	   -999.9990	   -999.9990	   -999.9990	   -999.9990	
            2	       react	           1	         -99	           0	           1	     7.00369	     10.3679	 -7.5756e+00	 -7.0037e+00	 -7.0990e+00	  1.0000e+01	 -2.6579e-08	  0.0000e+00	  0.0000e+00	  0.0000e+00	  0.0000e+00	  0.0000e+00	  0.0000e+00	     -0.0000	     -3.8080	    -10.6919	    -14.6949	
-           3	       react	           1	         -99	           0	           1	     8.20884	     9.16277	 -5.6626e+00	 -8.2088e+00	 -5.1950e+00	  1.7849e-06	  1.7849e-06	  1.0000e+01	 -2.1784e-06	  0.0000e+00	  0.0000e+00	  0.0000e+00	  0.0000e+00	      0.0000	      0.0000	     -1.8618	     -5.8648	
-           4	       react	           1	         -99	           0	           1	     9.10706	     8.26451	 -4.6991e+00	 -9.1071e+00	 -4.4650e+00	  0.0000e+00	  0.0000e+00	  9.7604e-06	  9.7604e-06	  1.0000e+01	 -2.0101e-05	  0.0000e+00	  0.0000e+00	     -0.7300	      0.0000	      0.0000	     -2.5429	
-           5	       react	           1	         -99	           0	           1	     9.38811	     7.98324	 -3.9009e+00	 -9.3881e+00	 -3.5533e+00	  0.0000e+00	  0.0000e+00	  0.0000e+00	  0.0000e+00	  6.3616e-05	  6.3616e-05	  9.9998e+00	 -1.9091e-04	     -2.0015	     -0.7195	      0.0000	      0.0000	
+           3	       react	           1	         -99	           0	           1	     8.20884	     9.16278	 -5.6626e+00	 -8.2088e+00	 -5.1950e+00	  1.7849e-06	  1.7849e-06	  1.0000e+01	 -2.1784e-06	  0.0000e+00	  0.0000e+00	  0.0000e+00	  0.0000e+00	     -0.0000	     -0.0000	     -1.8618	     -5.8648	
+           4	       react	           1	         -99	           0	           1	     9.10706	     8.26456	 -4.6991e+00	 -9.1071e+00	 -4.4650e+00	  0.0000e+00	  0.0000e+00	  9.7604e-06	  9.7604e-06	  1.0000e+01	 -2.0101e-05	  0.0000e+00	  0.0000e+00	     -0.7300	     -0.0000	      0.0000	     -2.5429	
+           5	       react	           1	         -99	           0	           1	     9.38811	     7.98342	 -3.9009e+00	 -9.3881e+00	 -3.5533e+00	  0.0000e+00	  0.0000e+00	  0.0000e+00	  0.0000e+00	  6.3616e-05	  6.3616e-05	  9.9998e+00	 -1.9091e-04	     -2.0015	     -0.7195	      0.0000	      0.0000	
            6	       react	           1	         -99	           0	           1	     8.35063	       9.021	 -5.5202e+00	 -8.3506e+00	 -5.1950e+00	  1.0000e+01	 -3.0245e-06	  1.0000e+00	  1.2397e-06	  0.0000e+00	  0.0000e+00	  0.0000e+00	  0.0000e+00	      0.0000	     -0.0000	     -1.5776	     -5.5806	
            7	       react	           1	         -99	           0	           1	     9.06827	    -3.25856	 -4.6603e+00	 -9.0683e+00	 -4.2503e+00	  0.0000e+00	  0.0000e+00	  1.0000e+01	 -3.2815e-05	  1.0000e+00	  1.0830e-05	  0.0000e+00	  0.0000e+00	     -0.9448	      0.0000	      0.0000	     -2.1135	
            8	       react	           1	         -99	           0	           1	     7.02917	    -1.25493	 -7.3981e+00	 -7.0292e+00	 -6.9215e+00	  1.1996e-08	  1.1996e-08	  0.0000e+00	  0.0000e+00	  0.0000e+00	  0.0000e+00	  0.0000e+00	  0.0000e+00	      0.0000	     -3.4530	     -9.9565	    -13.9595	
            8	       react	           1	         -99	           0	           2	     7.10321	     11.4626	 -7.0971e+00	 -7.1032e+00	 -6.6206e+00	  4.7312e-08	  4.7312e-08	  0.0000e+00	  0.0000e+00	  0.0000e+00	  0.0000e+00	  0.0000e+00	  0.0000e+00	      0.0000	     -2.8512	     -8.6787	    -12.6817	
            8	       react	           1	         -99	           0	           3	      7.2381	    -1.23219	 -6.7961e+00	 -7.2381e+00	 -6.3199e+00	  1.1631e-07	  1.1631e-07	  0.0000e+00	  0.0000e+00	  0.0000e+00	  0.0000e+00	  0.0000e+00	  0.0000e+00	      0.0000	     -2.2497	     -7.3406	    -11.3436	
            8	       react	           1	         -99	           0	           4	     7.44792	    -1.59012	 -6.4952e+00	 -7.4479e+00	 -6.0195e+00	  2.5047e-07	  2.5047e-07	  0.0000e+00	  0.0000e+00	  0.0000e+00	  0.0000e+00	  0.0000e+00	  0.0000e+00	      0.0000	     -1.6490	     -5.9288	     -9.9318	
-           8	       react	           1	         -99	           0	           5	     7.71092	    -2.00241	 -6.1942e+00	 -7.7109e+00	 -5.7200e+00	  5.1404e-07	  5.1404e-07	  0.0000e+00	  0.0000e+00	  0.0000e+00	  0.0000e+00	  0.0000e+00	  0.0000e+00	      0.0000	     -1.0500	     -4.4663	     -8.4693	
+           8	       react	           1	         -99	           0	           5	     7.71092	    -2.00241	 -6.1942e+00	 -7.7109e+00	 -5.7200e+00	  5.1404e-07	  5.1404e-07	  0.0000e+00	  0.0000e+00	  0.0000e+00	  0.0000e+00	  0.0000e+00	  0.0000e+00	     -0.0000	     -1.0500	     -4.4663	     -8.4693	
            8	       react	           1	         -99	           0	           6	     7.89183	     9.81356	 -6.0005e+00	 -7.8918e+00	 -5.5278e+00	  8.0972e-07	  8.0972e-07	  0.0000e+00	  0.0000e+00	  0.0000e+00	  0.0000e+00	  0.0000e+00	  0.0000e+00	      0.0000	     -0.6657	     -3.5152	     -7.5182	
            8	       react	           1	         -99	           0	           7	     8.17443	     9.60703	 -5.6997e+00	 -8.1744e+00	 -5.2313e+00	  1.6364e-06	  1.6364e-06	  0.0000e+00	  0.0000e+00	  0.0000e+00	  0.0000e+00	  0.0000e+00	  0.0000e+00	      0.0000	     -0.0727	     -2.0422	     -6.0452	
-           8	       react	           1	         -99	           0	           8	     8.48037	     -2.7668	 -5.3990e+00	 -8.4804e+00	 -5.0859e+00	  0.0000e+00	  0.0000e+00	  1.7143e-06	  1.7143e-06	  0.0000e+00	  0.0000e+00	  0.0000e+00	  0.0000e+00	     -0.1091	      0.0000	     -1.3266	     -5.1114	
-           8	       react	           1	         -99	           0	           9	     8.77515	     8.98491	 -5.0983e+00	 -8.7752e+00	 -4.8164e+00	  0.0000e+00	  0.0000e+00	  3.6971e-06	  3.6971e-06	  0.0000e+00	  0.0000e+00	  0.0000e+00	  0.0000e+00	     -0.3786	     -0.0000	     -0.7312	     -3.9771	
-           8	       react	           1	         -99	           0	          10	     9.03134	    -3.37462	 -4.7979e+00	 -9.0313e+00	 -4.5510e+00	  0.0000e+00	  0.0000e+00	  7.7032e-06	  7.7032e-06	  0.0000e+00	  0.0000e+00	  0.0000e+00	  0.0000e+00	     -0.6440	     -0.0000	     -0.1746	     -2.8896	
-           8	       react	           1	         -99	           0	          11	     9.07064	     8.46951	 -4.6626e+00	 -9.0706e+00	 -4.2614e+00	  0.0000e+00	  0.0000e+00	  6.2948e-07	  6.2948e-07	  1.0136e-05	  1.0136e-05	  0.0000e+00	  0.0000e+00	     -0.9336	      0.0000	     -0.0000	     -2.1358	
-           8	       react	           1	         -99	           0	          12	     9.22303	     8.39578	 -4.3726e+00	 -9.2230e+00	 -3.9885e+00	  0.0000e+00	  0.0000e+00	  0.0000e+00	  0.0000e+00	  2.1273e-05	  2.1273e-05	  0.0000e+00	  0.0000e+00	     -1.3540	     -0.2950	     -0.0000	     -1.2950	
-           8	       react	           1	         -99	           0	          13	     9.30283	    -3.51487	 -4.1800e+00	 -9.3028e+00	 -3.8123e+00	  0.0000e+00	  0.0000e+00	  0.0000e+00	  0.0000e+00	  3.3294e-05	  3.3294e-05	  0.0000e+00	  0.0000e+00	     -1.6210	     -0.4766	      0.0000	     -0.7610	
-           8	       react	           1	         -99	           0	          14	     9.38811	     8.43828	 -3.9009e+00	 -9.3881e+00	 -3.5533e+00	  0.0000e+00	  0.0000e+00	  0.0000e+00	  0.0000e+00	  6.3616e-05	  6.3616e-05	  9.0932e-06	  9.0932e-06	     -2.0015	     -0.7195	     -0.0000	     -0.0000	
+           8	       react	           1	         -99	           0	           8	     8.48037	     -2.7668	 -5.3990e+00	 -8.4804e+00	 -5.0859e+00	  0.0000e+00	  0.0000e+00	  1.7143e-06	  1.7143e-06	  0.0000e+00	  0.0000e+00	  0.0000e+00	  0.0000e+00	     -0.1091	     -0.0000	     -1.3266	     -5.1114	
+           8	       react	           1	         -99	           0	           9	     8.77515	     8.98491	 -5.0983e+00	 -8.7752e+00	 -4.8164e+00	  0.0000e+00	  0.0000e+00	  3.6971e-06	  3.6971e-06	  0.0000e+00	  0.0000e+00	  0.0000e+00	  0.0000e+00	     -0.3786	      0.0000	     -0.7312	     -3.9771	
+           8	       react	           1	         -99	           0	          10	     9.03134	    -3.37462	 -4.7979e+00	 -9.0313e+00	 -4.5510e+00	  0.0000e+00	  0.0000e+00	  7.7032e-06	  7.7032e-06	  0.0000e+00	  0.0000e+00	  0.0000e+00	  0.0000e+00	     -0.6440	      0.0000	     -0.1746	     -2.8896	
+           8	       react	           1	         -99	           0	          11	     9.07064	     8.46954	 -4.6626e+00	 -9.0706e+00	 -4.2614e+00	  0.0000e+00	  0.0000e+00	  6.2948e-07	  6.2948e-07	  1.0136e-05	  1.0136e-05	  0.0000e+00	  0.0000e+00	     -0.9336	     -0.0000	     -0.0000	     -2.1358	
+           8	       react	           1	         -99	           0	          12	     9.22303	     8.39576	 -4.3726e+00	 -9.2230e+00	 -3.9885e+00	  0.0000e+00	  0.0000e+00	  0.0000e+00	  0.0000e+00	  2.1273e-05	  2.1273e-05	  0.0000e+00	  0.0000e+00	     -1.3540	     -0.2950	      0.0000	     -1.2950	
+           8	       react	           1	         -99	           0	          13	     9.30283	    -3.51489	 -4.1800e+00	 -9.3028e+00	 -3.8123e+00	  0.0000e+00	  0.0000e+00	  0.0000e+00	  0.0000e+00	  3.3294e-05	  3.3294e-05	  0.0000e+00	  0.0000e+00	     -1.6210	     -0.4766	      0.0000	     -0.7610	
+           8	       react	           1	         -99	           0	          14	     9.38811	     8.43829	 -3.9009e+00	 -9.3881e+00	 -3.5533e+00	  0.0000e+00	  0.0000e+00	  0.0000e+00	  0.0000e+00	  6.3616e-05	  6.3616e-05	  9.0932e-06	  9.0932e-06	     -2.0015	     -0.7195	      0.0000	      0.0000	
diff --git a/ex7.out b/ex7.out
index 928020a9..95b95625 100644
--- a/ex7.out
+++ b/ex7.out
@@ -74,16 +74,15 @@ Initial solution 1.
 
                                        pH  =   7.000    
                                        pe  =   4.000    
-      Specific Conductance (�S/cm,  25�C)  = 0
-                          Density (g/cm�)  =   0.99704
+      Specific Conductance (µS/cm,  25°C)  = 0
+                          Density (g/cm³)  =   0.99704
                                Volume (L)  =   1.00297
+                        Viscosity (mPa s)  =   0.89002
                         Activity of water  =   1.000
                  Ionic strength (mol/kgw)  =   1.007e-07
                        Mass of water (kg)  =   1.000e+00
                  Total alkalinity (eq/kg)  =   1.217e-09
-                    Total carbon (mol/kg)  =   0.000e+00
-                       Total CO2 (mol/kg)  =   0.000e+00
-                         Temperature (�C)  =  25.00
+                         Temperature (°C)  =  25.00
                   Electrical balance (eq)  =  -1.217e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.60
                                Iterations  =   0
@@ -93,7 +92,7 @@ Initial solution 1.
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm�/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
    OH-             1.013e-07   1.012e-07    -6.995    -6.995    -0.000     -4.14
    H+              1.001e-07   1.000e-07    -7.000    -7.000    -0.000      0.00
@@ -142,15 +141,16 @@ Calcite           0.00    -8.48     -8.48    1.000e+01   9.997e+00  -2.502e-03
 
                                        pH  =   6.971      Charge balance
                                        pe  =  -1.249      Adjusted to redox equilibrium
-      Specific Conductance (�S/cm,  25�C)  = 444
-                          Density (g/cm�)  =   0.99738
+      Specific Conductance (µS/cm,  25°C)  = 453
+                          Density (g/cm³)  =   0.99738
                                Volume (L)  =   1.00304
+                        Viscosity (mPa s)  =   0.89254
                         Activity of water  =   1.000
                  Ionic strength (mol/kgw)  =   7.282e-03
                        Mass of water (kg)  =   1.000e+00
                  Total alkalinity (eq/kg)  =   5.004e-03
                        Total CO2 (mol/kg)  =   6.070e-03
-                         Temperature (�C)  =  25.00
+                         Temperature (°C)  =  25.00
                   Electrical balance (eq)  =  -1.216e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
                                Iterations  =  17
@@ -160,29 +160,29 @@ Calcite           0.00    -8.48     -8.48    1.000e+01   9.997e+00  -2.502e-03
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm�/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
    H+              1.158e-07   1.069e-07    -6.936    -6.971    -0.035      0.00
-   OH-             1.037e-07   9.467e-08    -6.984    -7.024    -0.040     -4.05
+   OH-             1.037e-07   9.466e-08    -6.984    -7.024    -0.040     -4.05
    H2O             5.551e+01   9.999e-01     1.744    -0.000     0.000     18.07
-C(-4)         4.446e-25
-   CH4             4.446e-25   4.453e-25   -24.352   -24.351     0.001     35.46
+C(-4)         4.416e-25
+   CH4             4.416e-25   4.424e-25   -24.355   -24.354     0.001     35.46
 C(4)          6.070e-03
-   HCO3-           4.882e-03   4.475e-03    -2.311    -2.349    -0.038     24.75
-   CO2             1.074e-03   1.076e-03    -2.969    -2.968     0.001     34.43
-   CaHCO3+         1.050e-04   9.634e-05    -3.979    -4.016    -0.037      9.71
-   CaCO3           5.556e-06   5.565e-06    -5.255    -5.255     0.001    -14.60
-   CO3-2           2.781e-06   1.963e-06    -5.556    -5.707    -0.151     -5.07
+   HCO3-           4.882e-03   4.475e-03    -2.311    -2.349    -0.038     24.63
+   CO2             1.075e-03   1.076e-03    -2.969    -2.968     0.000     34.43
+   CaHCO3+         1.050e-04   9.632e-05    -3.979    -4.016    -0.037      9.71
+   CaCO3           5.554e-06   5.563e-06    -5.255    -5.255     0.001    -14.60
+   CO3-2           2.780e-06   1.963e-06    -5.556    -5.707    -0.151     -3.84
    (CO2)2          2.121e-08   2.125e-08    -7.673    -7.673     0.001     68.87
 Ca            2.502e-03
-   Ca+2            2.392e-03   1.687e-03    -2.621    -2.773    -0.151    -17.97
-   CaHCO3+         1.050e-04   9.634e-05    -3.979    -4.016    -0.037      9.71
-   CaCO3           5.556e-06   5.565e-06    -5.255    -5.255     0.001    -14.60
-   CaOH+           2.865e-09   2.619e-09    -8.543    -8.582    -0.039     (0)  
-H(0)          5.092e-15
-   H2              2.546e-15   2.550e-15   -14.594   -14.593     0.001     28.61
+   Ca+2            2.391e-03   1.687e-03    -2.621    -2.773    -0.151    -17.97
+   CaHCO3+         1.050e-04   9.632e-05    -3.979    -4.016    -0.037      9.71
+   CaCO3           5.554e-06   5.563e-06    -5.255    -5.255     0.001    -14.60
+   CaOH+           2.864e-09   2.618e-09    -8.543    -8.582    -0.039     (0)  
+H(0)          5.084e-15
+   H2              2.542e-15   2.546e-15   -14.595   -14.594     0.001     28.61
 O(0)          0.000e+00
-   O2              0.000e+00   0.000e+00   -63.194   -63.193     0.001     30.40
+   O2              0.000e+00   0.000e+00   -63.193   -63.192     0.001     30.40
 
 ------------------------------Saturation indices-------------------------------
 
@@ -293,15 +293,16 @@ Reaction 1.
 
                                        pH  =   6.832      Charge balance
                                        pe  =  -3.723      Adjusted to redox equilibrium
-      Specific Conductance (�S/cm,  25�C)  = 447
-                          Density (g/cm�)  =   0.99738
+      Specific Conductance (µS/cm,  25°C)  = 456
+                          Density (g/cm³)  =   0.99738
                                Volume (L)  =   1.00306
+                        Viscosity (mPa s)  =   0.89255
                         Activity of water  =   1.000
-                 Ionic strength (mol/kgw)  =   7.353e-03
+                 Ionic strength (mol/kgw)  =   7.352e-03
                        Mass of water (kg)  =   1.000e+00
-                 Total alkalinity (eq/kg)  =   5.074e-03
+                 Total alkalinity (eq/kg)  =   5.073e-03
                        Total CO2 (mol/kg)  =   6.570e-03
-                         Temperature (�C)  =  25.00
+                         Temperature (°C)  =  25.00
                            Pressure (atm)  =  1.10
                   Electrical balance (eq)  =  -1.216e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
@@ -312,24 +313,24 @@ Reaction 1.
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm�/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
    H+              1.597e-07   1.474e-07    -6.797    -6.832    -0.035      0.00
-   OH-             7.526e-08   6.867e-08    -7.123    -7.163    -0.040     -4.05
+   OH-             7.527e-08   6.867e-08    -7.123    -7.163    -0.040     -4.05
    H2O             5.551e+01   9.998e-01     1.744    -0.000     0.000     18.07
 C(-4)         5.001e-04
    CH4             5.001e-04   5.009e-04    -3.301    -3.300     0.001     35.46
 C(4)          6.570e-03
-   HCO3-           4.955e-03   4.540e-03    -2.305    -2.343    -0.038     24.75
-   CO2             1.502e-03   1.505e-03    -2.823    -2.823     0.001     34.43
-   CaHCO3+         1.064e-04   9.760e-05    -3.973    -4.011    -0.037      9.71
-   CaCO3           4.083e-06   4.090e-06    -5.389    -5.388     0.001    -14.60
-   CO3-2           2.050e-06   1.445e-06    -5.688    -5.840    -0.152     -5.06
-   (CO2)2          4.148e-08   4.156e-08    -7.382    -7.381     0.001     68.87
+   HCO3-           4.955e-03   4.540e-03    -2.305    -2.343    -0.038     24.63
+   CO2             1.503e-03   1.504e-03    -2.823    -2.823     0.000     34.43
+   CaHCO3+         1.064e-04   9.758e-05    -3.973    -4.011    -0.037      9.71
+   CaCO3           4.082e-06   4.089e-06    -5.389    -5.388     0.001    -14.60
+   CO3-2           2.050e-06   1.445e-06    -5.688    -5.840    -0.152     -3.84
+   (CO2)2          4.147e-08   4.154e-08    -7.382    -7.382     0.001     68.87
 Ca            2.502e-03
-   Ca+2            2.392e-03   1.685e-03    -2.621    -2.773    -0.152    -17.97
-   CaHCO3+         1.064e-04   9.760e-05    -3.973    -4.011    -0.037      9.71
-   CaCO3           4.083e-06   4.090e-06    -5.389    -5.388     0.001    -14.60
+   Ca+2            2.391e-03   1.685e-03    -2.621    -2.773    -0.152    -17.97
+   CaHCO3+         1.064e-04   9.758e-05    -3.973    -4.011    -0.037      9.71
+   CaCO3           4.082e-06   4.089e-06    -5.389    -5.388     0.001    -14.60
    CaOH+           2.076e-09   1.897e-09    -8.683    -8.722    -0.039     (0)  
 H(0)          8.575e-10
    H2              4.288e-10   4.295e-10    -9.368    -9.367     0.001     28.61
@@ -396,17 +397,18 @@ Reaction 1.
 
 ----------------------------Description of solution----------------------------
 
-                                       pH  =   6.728      Charge balance
+                                       pH  =   6.729      Charge balance
                                        pe  =  -3.644      Adjusted to redox equilibrium
-      Specific Conductance (�S/cm,  25�C)  = 449
-                          Density (g/cm�)  =   0.99738
+      Specific Conductance (µS/cm,  25°C)  = 459
+                          Density (g/cm³)  =   0.99738
                                Volume (L)  =   1.00310
+                        Viscosity (mPa s)  =   0.89257
                         Activity of water  =   1.000
-                 Ionic strength (mol/kgw)  =   7.422e-03
+                 Ionic strength (mol/kgw)  =   7.421e-03
                        Mass of water (kg)  =   1.000e+00
-                 Total alkalinity (eq/kg)  =   5.144e-03
+                 Total alkalinity (eq/kg)  =   5.143e-03
                        Total CO2 (mol/kg)  =   7.070e-03
-                         Temperature (�C)  =  25.00
+                         Temperature (°C)  =  25.00
                            Pressure (atm)  =  1.10
                   Electrical balance (eq)  =  -1.216e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
@@ -417,36 +419,36 @@ Reaction 1.
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm�/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
-   H+              2.025e-07   1.869e-07    -6.693    -6.728    -0.035      0.00
-   OH-             5.939e-08   5.416e-08    -7.226    -7.266    -0.040     -4.05
+   H+              2.025e-07   1.868e-07    -6.694    -6.729    -0.035      0.00
+   OH-             5.939e-08   5.417e-08    -7.226    -7.266    -0.040     -4.05
    H2O             5.551e+01   9.998e-01     1.744    -0.000     0.000     18.07
 C(-4)         1.000e-03
    CH4             1.000e-03   1.002e-03    -3.000    -2.999     0.001     35.46
 C(4)          7.070e-03
-   HCO3-           5.026e-03   4.604e-03    -2.299    -2.337    -0.038     24.75
-   CO2             1.931e-03   1.934e-03    -2.714    -2.713     0.001     34.43
-   CaHCO3+         1.077e-04   9.880e-05    -3.968    -4.005    -0.038      9.71
+   HCO3-           5.026e-03   4.603e-03    -2.299    -2.337    -0.038     24.63
+   CO2             1.932e-03   1.934e-03    -2.714    -2.714     0.000     34.43
+   CaHCO3+         1.077e-04   9.878e-05    -3.968    -4.005    -0.038      9.71
    CaCO3           3.260e-06   3.265e-06    -5.487    -5.486     0.001    -14.60
-   CO3-2           1.642e-06   1.156e-06    -5.785    -5.937    -0.152     -5.06
-   (CO2)2          6.856e-08   6.868e-08    -7.164    -7.163     0.001     68.87
+   CO3-2           1.642e-06   1.156e-06    -5.785    -5.937    -0.152     -3.84
+   (CO2)2          6.852e-08   6.864e-08    -7.164    -7.163     0.001     68.87
 Ca            2.502e-03
    Ca+2            2.391e-03   1.682e-03    -2.621    -2.774    -0.153    -17.97
-   CaHCO3+         1.077e-04   9.880e-05    -3.968    -4.005    -0.038      9.71
+   CaHCO3+         1.077e-04   9.878e-05    -3.968    -4.005    -0.038      9.71
    CaCO3           3.260e-06   3.265e-06    -5.487    -5.486     0.001    -14.60
    CaOH+           1.635e-09   1.494e-09    -8.786    -8.826    -0.039     (0)  
 H(0)          9.577e-10
-   H2              4.788e-10   4.797e-10    -9.320    -9.319     0.001     28.61
+   H2              4.789e-10   4.797e-10    -9.320    -9.319     0.001     28.61
 N(-3)         1.398e-04
    NH4+            1.394e-04   1.268e-04    -3.856    -3.897    -0.041     (0)  
-   NH3             3.861e-07   3.867e-07    -6.413    -6.413     0.001     (0)  
+   NH3             3.861e-07   3.868e-07    -6.413    -6.413     0.001     (0)  
 N(0)          2.492e-07
    N2              1.246e-07   1.248e-07    -6.904    -6.904     0.001     29.29
 N(3)          0.000e+00
-   NO2-            0.000e+00   0.000e+00   -62.399   -62.440    -0.041     25.02
+   NO2-            0.000e+00   0.000e+00   -62.399   -62.440    -0.040     25.02
 N(5)          0.000e+00
-   NO3-            0.000e+00   0.000e+00   -84.800   -84.841    -0.041     29.54
+   NO3-            0.000e+00   0.000e+00   -84.800   -84.841    -0.040     29.54
 O(0)          0.000e+00
    O2              0.000e+00   0.000e+00   -73.743   -73.742     0.001     30.40
 
@@ -503,51 +505,52 @@ Reaction 1.
 
                                        pH  =   6.647      Charge balance
                                        pe  =  -3.574      Adjusted to redox equilibrium
-      Specific Conductance (�S/cm,  25�C)  = 452
-                          Density (g/cm�)  =   0.99738
+      Specific Conductance (µS/cm,  25°C)  = 462
+                          Density (g/cm³)  =   0.99738
                                Volume (L)  =   1.00313
+                        Viscosity (mPa s)  =   0.89258
                         Activity of water  =   1.000
-                 Ionic strength (mol/kgw)  =   7.491e-03
+                 Ionic strength (mol/kgw)  =   7.490e-03
                        Mass of water (kg)  =   1.000e+00
-                 Total alkalinity (eq/kg)  =   5.214e-03
+                 Total alkalinity (eq/kg)  =   5.213e-03
                        Total CO2 (mol/kg)  =   7.570e-03
-                         Temperature (�C)  =  25.00
+                         Temperature (°C)  =  25.00
                            Pressure (atm)  =  1.10
                   Electrical balance (eq)  =  -1.216e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  15
+                               Iterations  =  14
                                   Total H  = 1.110191e+02
                                   Total O  = 5.552386e+01
 
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm�/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
    H+              2.443e-07   2.253e-07    -6.612    -6.647    -0.035      0.00
-   OH-             4.926e-08   4.491e-08    -7.307    -7.348    -0.040     -4.05
+   OH-             4.927e-08   4.492e-08    -7.307    -7.348    -0.040     -4.05
    H2O             5.551e+01   9.998e-01     1.744    -0.000     0.000     18.07
 C(-4)         1.500e-03
    CH4             1.500e-03   1.503e-03    -2.824    -2.823     0.001     35.46
 C(4)          7.570e-03
-   HCO3-           5.096e-03   4.666e-03    -2.293    -2.331    -0.038     24.75
-   CO2             2.360e-03   2.364e-03    -2.627    -2.626     0.001     34.43
-   CaHCO3+         1.090e-04   9.997e-05    -3.962    -4.000    -0.038      9.71
+   HCO3-           5.096e-03   4.666e-03    -2.293    -2.331    -0.038     24.63
+   CO2             2.361e-03   2.364e-03    -2.627    -2.626     0.000     34.43
+   CaHCO3+         1.090e-04   9.995e-05    -3.963    -4.000    -0.038      9.71
    CaCO3           2.735e-06   2.740e-06    -5.563    -5.562     0.001    -14.60
-   CO3-2           1.382e-06   9.713e-07    -5.860    -6.013    -0.153     -5.06
-   (CO2)2          1.024e-07   1.026e-07    -6.990    -6.989     0.001     68.87
+   CO3-2           1.382e-06   9.714e-07    -5.860    -6.013    -0.153     -3.84
+   (CO2)2          1.024e-07   1.025e-07    -6.990    -6.989     0.001     68.87
 Ca            2.502e-03
    Ca+2            2.390e-03   1.679e-03    -2.622    -2.775    -0.153    -17.97
-   CaHCO3+         1.090e-04   9.997e-05    -3.962    -4.000    -0.038      9.71
+   CaHCO3+         1.090e-04   9.995e-05    -3.963    -4.000    -0.038      9.71
    CaCO3           2.735e-06   2.740e-06    -5.563    -5.562     0.001    -14.60
-   CaOH+           1.354e-09   1.236e-09    -8.868    -8.908    -0.039     (0)  
+   CaOH+           1.354e-09   1.237e-09    -8.868    -8.908    -0.039     (0)  
 H(0)          1.008e-09
-   H2              5.040e-10   5.048e-10    -9.298    -9.297     0.001     28.61
+   H2              5.040e-10   5.049e-10    -9.298    -9.297     0.001     28.61
 N(-3)         2.097e-04
    NH4+            2.092e-04   1.903e-04    -3.679    -3.721    -0.041     (0)  
-   NH3             4.803e-07   4.812e-07    -6.318    -6.318     0.001     (0)  
-N(0)          3.309e-07
-   N2              1.654e-07   1.657e-07    -6.781    -6.781     0.001     29.29
+   NH3             4.805e-07   4.813e-07    -6.318    -6.318     0.001     (0)  
+N(0)          3.310e-07
+   N2              1.655e-07   1.658e-07    -6.781    -6.781     0.001     29.29
 N(3)          0.000e+00
    NO2-            0.000e+00   0.000e+00   -62.452   -62.493    -0.041     25.02
 N(5)          0.000e+00
@@ -605,10 +608,10 @@ Total pressure:  1.10      atmospheres          (Peng-Robinson calculation)
                                             ----------------------------------
 Component         log P           P    phi     Initial       Final       Delta
 
-CH4(g)            -0.01   9.865e-01  0.998   0.000e+00   4.503e-04   4.503e-04
-CO2(g)            -1.09   8.152e-02  0.994   0.000e+00   3.721e-05   3.721e-05
+CH4(g)            -0.01   9.866e-01  0.998   0.000e+00   4.502e-04   4.502e-04
+CO2(g)            -1.09   8.149e-02  0.994   0.000e+00   3.719e-05   3.719e-05
 H2O(g)            -1.50   3.157e-02  0.995   0.000e+00   1.441e-05   1.441e-05
-N2(g)             -3.44   3.639e-04  1.000   0.000e+00   1.661e-07   1.661e-07
+N2(g)             -3.44   3.640e-04  1.000   0.000e+00   1.661e-07   1.661e-07
 
 -----------------------------Solution composition------------------------------
 
@@ -622,15 +625,16 @@ N2(g)             -3.44   3.639e-04  1.000   0.000e+00   1.661e-07   1.661e-07
 
                                        pH  =   6.586      Charge balance
                                        pe  =  -3.506      Adjusted to redox equilibrium
-      Specific Conductance (�S/cm,  25�C)  = 455
-                          Density (g/cm�)  =   0.99738
+      Specific Conductance (µS/cm,  25°C)  = 465
+                          Density (g/cm³)  =   0.99739
                                Volume (L)  =   1.00315
+                        Viscosity (mPa s)  =   0.89260
                         Activity of water  =   1.000
                  Ionic strength (mol/kgw)  =   7.558e-03
                        Mass of water (kg)  =   9.999e-01
                  Total alkalinity (eq/kg)  =   5.283e-03
-                       Total CO2 (mol/kg)  =   8.032e-03
-                         Temperature (�C)  =  25.00
+                       Total CO2 (mol/kg)  =   8.033e-03
+                         Temperature (°C)  =  25.00
                            Pressure (atm)  =  1.10
                   Electrical balance (eq)  =  -1.216e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
@@ -641,34 +645,34 @@ N2(g)             -3.44   3.639e-04  1.000   0.000e+00   1.661e-07   1.661e-07
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm�/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
-   H+              2.813e-07   2.594e-07    -6.551    -6.586    -0.035      0.00
-   OH-             4.281e-08   3.902e-08    -7.368    -7.409    -0.040     -4.05
+   H+              2.813e-07   2.593e-07    -6.551    -6.586    -0.035      0.00
+   OH-             4.282e-08   3.903e-08    -7.368    -7.409    -0.040     -4.05
    H2O             5.551e+01   9.998e-01     1.744    -0.000     0.000     18.07
 C(-4)         1.550e-03
    CH4             1.550e-03   1.553e-03    -2.810    -2.809     0.001     35.46
-C(4)          8.032e-03
-   HCO3-           5.165e-03   4.728e-03    -2.287    -2.325    -0.038     24.75
-   CO2             2.753e-03   2.758e-03    -2.560    -2.559     0.001     34.43
+C(4)          8.033e-03
+   HCO3-           5.165e-03   4.728e-03    -2.287    -2.325    -0.038     24.63
+   CO2             2.753e-03   2.757e-03    -2.560    -2.560     0.000     34.43
    CaHCO3+         1.103e-04   1.011e-04    -3.957    -3.995    -0.038      9.72
-   CaCO3           2.403e-06   2.407e-06    -5.619    -5.618     0.001    -14.60
-   CO3-2           1.218e-06   8.550e-07    -5.914    -6.068    -0.154     -5.06
-   (CO2)2          1.393e-07   1.396e-07    -6.856    -6.855     0.001     68.87
+   CaCO3           2.403e-06   2.408e-06    -5.619    -5.618     0.001    -14.60
+   CO3-2           1.218e-06   8.551e-07    -5.914    -6.068    -0.154     -3.83
+   (CO2)2          1.392e-07   1.395e-07    -6.856    -6.855     0.001     68.87
 Ca            2.502e-03
    Ca+2            2.389e-03   1.676e-03    -2.622    -2.776    -0.154    -17.96
    CaHCO3+         1.103e-04   1.011e-04    -3.957    -3.995    -0.038      9.72
-   CaCO3           2.403e-06   2.407e-06    -5.619    -5.618     0.001    -14.60
+   CaCO3           2.403e-06   2.408e-06    -5.619    -5.618     0.001    -14.60
    CaOH+           1.175e-09   1.072e-09    -8.930    -8.970    -0.040     (0)  
-H(0)          9.778e-10
-   H2              4.889e-10   4.898e-10    -9.311    -9.310     0.001     28.61
+H(0)          9.779e-10
+   H2              4.890e-10   4.898e-10    -9.311    -9.310     0.001     28.61
 N(-3)         2.792e-04
    NH4+            2.786e-04   2.533e-04    -3.555    -3.596    -0.041     (0)  
-   NH3             5.556e-07   5.565e-07    -6.255    -6.254     0.001     (0)  
-N(0)          4.848e-07
-   N2              2.424e-07   2.428e-07    -6.616    -6.615     0.001     29.29
+   NH3             5.557e-07   5.567e-07    -6.255    -6.254     0.001     (0)  
+N(0)          4.849e-07
+   N2              2.424e-07   2.429e-07    -6.615    -6.615     0.001     29.29
 N(3)          0.000e+00
-   NO2-            0.000e+00   0.000e+00   -62.411   -62.452    -0.041     25.02
+   NO2-            0.000e+00   0.000e+00   -62.411   -62.451    -0.041     25.02
 N(5)          0.000e+00
    NO3-            0.000e+00   0.000e+00   -84.821   -84.862    -0.041     29.54
 O(0)          0.000e+00
@@ -724,10 +728,10 @@ Total pressure:  1.10      atmospheres          (Peng-Robinson calculation)
                                             ----------------------------------
 Component         log P           P    phi     Initial       Final       Delta
 
-CH4(g)            -0.03   9.436e-01  0.998   0.000e+00   2.520e-03   2.520e-03
-CO2(g)            -0.91   1.238e-01  0.994   0.000e+00   3.307e-04   3.307e-04
-H2O(g)            -1.50   3.158e-02  0.995   0.000e+00   8.433e-05   8.433e-05
-N2(g)             -3.01   9.673e-04  1.000   0.000e+00   2.583e-06   2.583e-06
+CH4(g)            -0.03   9.437e-01  0.998   0.000e+00   2.520e-03   2.520e-03
+CO2(g)            -0.91   1.238e-01  0.994   0.000e+00   3.306e-04   3.306e-04
+H2O(g)            -1.50   3.158e-02  0.995   0.000e+00   8.432e-05   8.432e-05
+N2(g)             -3.01   9.676e-04  1.000   0.000e+00   2.584e-06   2.584e-06
 
 -----------------------------Solution composition------------------------------
 
@@ -741,15 +745,16 @@ N2(g)             -3.01   9.673e-04  1.000   0.000e+00   2.583e-06   2.583e-06
 
                                        pH  =   6.426      Charge balance
                                        pe  =  -3.321      Adjusted to redox equilibrium
-      Specific Conductance (�S/cm,  25�C)  = 465
-                          Density (g/cm�)  =   0.99741
+      Specific Conductance (µS/cm,  25°C)  = 475
+                          Density (g/cm³)  =   0.99742
                                Volume (L)  =   1.00319
+                        Viscosity (mPa s)  =   0.89266
                         Activity of water  =   1.000
-                 Ionic strength (mol/kgw)  =   7.825e-03
+                 Ionic strength (mol/kgw)  =   7.824e-03
                        Mass of water (kg)  =   9.999e-01
-                 Total alkalinity (eq/kg)  =   5.558e-03
+                 Total alkalinity (eq/kg)  =   5.557e-03
                        Total CO2 (mol/kg)  =   9.737e-03
-                         Temperature (�C)  =  25.00
+                         Temperature (°C)  =  25.00
                            Pressure (atm)  =  1.10
                   Electrical balance (eq)  =  -1.216e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
@@ -760,32 +765,32 @@ N2(g)             -3.01   9.673e-04  1.000   0.000e+00   2.583e-06   2.583e-06
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm�/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
-   H+              4.070e-07   3.749e-07    -6.390    -6.426    -0.036      0.00
-   OH-             2.967e-08   2.700e-08    -7.528    -7.569    -0.041     -4.05
+   H+              4.069e-07   3.747e-07    -6.391    -6.426    -0.036      0.00
+   OH-             2.968e-08   2.701e-08    -7.528    -7.569    -0.041     -4.05
    H2O             5.551e+01   9.998e-01     1.744    -0.000     0.000     18.07
 C(-4)         1.483e-03
    CH4             1.483e-03   1.485e-03    -2.829    -2.828     0.001     35.46
 C(4)          9.737e-03
-   HCO3-           5.437e-03   4.970e-03    -2.265    -2.304    -0.039     24.75
-   CO2             4.182e-03   4.189e-03    -2.379    -2.378     0.001     34.43
+   HCO3-           5.436e-03   4.969e-03    -2.265    -2.304    -0.039     24.63
+   CO2             4.182e-03   4.187e-03    -2.379    -2.378     0.001     34.43
    CaHCO3+         1.153e-04   1.055e-04    -3.938    -3.977    -0.038      9.72
-   CaCO3           1.735e-06   1.739e-06    -5.761    -5.760     0.001    -14.60
-   CO3-2           8.906e-07   6.218e-07    -6.050    -6.206    -0.156     -5.05
-   (CO2)2          3.215e-07   3.221e-07    -6.493    -6.492     0.001     68.87
+   CaCO3           1.736e-06   1.739e-06    -5.761    -5.760     0.001    -14.60
+   CO3-2           8.908e-07   6.220e-07    -6.050    -6.206    -0.156     -3.83
+   (CO2)2          3.213e-07   3.218e-07    -6.493    -6.492     0.001     68.87
 Ca            2.502e-03
    Ca+2            2.385e-03   1.664e-03    -2.623    -2.779    -0.156    -17.96
    CaHCO3+         1.153e-04   1.055e-04    -3.938    -3.977    -0.038      9.72
-   CaCO3           1.735e-06   1.739e-06    -5.761    -5.760     0.001    -14.60
-   CaOH+           8.082e-10   7.366e-10    -9.092    -9.133    -0.040     (0)  
-H(0)          8.710e-10
+   CaCO3           1.736e-06   1.739e-06    -5.761    -5.760     0.001    -14.60
+   CaOH+           8.084e-10   7.368e-10    -9.092    -9.133    -0.040     (0)  
+H(0)          8.711e-10
    H2              4.355e-10   4.363e-10    -9.361    -9.360     0.001     28.61
 N(-3)         5.536e-04
    NH4+            5.528e-04   5.018e-04    -3.257    -3.299    -0.042     (0)  
-   NH3             7.615e-07   7.628e-07    -6.118    -6.118     0.001     (0)  
-N(0)          1.288e-06
-   N2              6.442e-07   6.454e-07    -6.191    -6.190     0.001     29.29
+   NH3             7.617e-07   7.631e-07    -6.118    -6.117     0.001     (0)  
+N(0)          1.289e-06
+   N2              6.444e-07   6.456e-07    -6.191    -6.190     0.001     29.29
 N(3)          0.000e+00
    NO2-            0.000e+00   0.000e+00   -62.282   -62.324    -0.041     25.02
 N(5)          0.000e+00
@@ -843,10 +848,10 @@ Total pressure:  1.10      atmospheres          (Peng-Robinson calculation)
                                             ----------------------------------
 Component         log P           P    phi     Initial       Final       Delta
 
-CH4(g)            -0.06   8.730e-01  0.998   0.000e+00   6.645e-03   6.645e-03
-CO2(g)            -0.72   1.928e-01  0.994   0.000e+00   1.467e-03   1.467e-03
-H2O(g)            -1.50   3.159e-02  0.994   0.000e+00   2.405e-04   2.405e-04
-N2(g)             -2.58   2.646e-03  1.000   0.000e+00   2.014e-05   2.014e-05
+CH4(g)            -0.06   8.731e-01  0.998   0.000e+00   6.645e-03   6.645e-03
+CO2(g)            -0.72   1.927e-01  0.994   0.000e+00   1.466e-03   1.466e-03
+H2O(g)            -1.50   3.159e-02  0.994   0.000e+00   2.404e-04   2.404e-04
+N2(g)             -2.58   2.647e-03  1.000   0.000e+00   2.014e-05   2.014e-05
 
 -----------------------------Solution composition------------------------------
 
@@ -860,51 +865,52 @@ N2(g)             -2.58   2.646e-03  1.000   0.000e+00   2.014e-05   2.014e-05
 
                                        pH  =   6.272      Charge balance
                                        pe  =  -3.139      Adjusted to redox equilibrium
-      Specific Conductance (�S/cm,  25�C)  = 484
-                          Density (g/cm�)  =   0.99747
+      Specific Conductance (µS/cm,  25°C)  = 496
+                          Density (g/cm³)  =   0.99747
                                Volume (L)  =   1.00327
+                        Viscosity (mPa s)  =   0.89277
                         Activity of water  =   1.000
-                 Ionic strength (mol/kgw)  =   8.330e-03
+                 Ionic strength (mol/kgw)  =   8.329e-03
                        Mass of water (kg)  =   9.999e-01
                  Total alkalinity (eq/kg)  =   6.080e-03
                        Total CO2 (mol/kg)  =   1.259e-02
-                         Temperature (�C)  =  25.00
+                         Temperature (°C)  =  25.00
                            Pressure (atm)  =  1.10
                   Electrical balance (eq)  =  -1.216e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  22
+                               Iterations  =  23
                                   Total H  = 1.110207e+02
                                   Total O  = 5.553368e+01
 
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm�/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
-   H+              5.813e-07   5.342e-07    -6.236    -6.272    -0.037      0.00
-   OH-             2.087e-08   1.894e-08    -7.680    -7.723    -0.042     -4.04
+   H+              5.811e-07   5.340e-07    -6.236    -6.272    -0.037      0.00
+   OH-             2.088e-08   1.895e-08    -7.680    -7.722    -0.042     -4.04
    H2O             5.551e+01   9.997e-01     1.744    -0.000     0.000     18.07
 C(-4)         1.372e-03
    CH4             1.372e-03   1.374e-03    -2.863    -2.862     0.001     35.46
 C(4)          1.259e-02
-   CO2             6.507e-03   6.520e-03    -2.187    -2.186     0.001     34.43
-   HCO3-           5.952e-03   5.427e-03    -2.225    -2.265    -0.040     24.76
+   CO2             6.509e-03   6.517e-03    -2.187    -2.186     0.001     34.43
+   HCO3-           5.951e-03   5.427e-03    -2.225    -2.265    -0.040     24.64
    CaHCO3+         1.245e-04   1.137e-04    -3.905    -3.944    -0.039      9.72
    CaCO3           1.312e-06   1.314e-06    -5.882    -5.881     0.001    -14.60
-   (CO2)2          7.787e-07   7.802e-07    -6.109    -6.108     0.001     68.87
-   CO3-2           6.891e-07   4.765e-07    -6.162    -6.322    -0.160     -5.04
+   (CO2)2          7.781e-07   7.796e-07    -6.109    -6.108     0.001     68.87
+   CO3-2           6.893e-07   4.766e-07    -6.162    -6.322    -0.160     -3.82
 Ca            2.502e-03
    Ca+2            2.376e-03   1.642e-03    -2.624    -2.785    -0.161    -17.95
    CaHCO3+         1.245e-04   1.137e-04    -3.905    -3.944    -0.039      9.72
    CaCO3           1.312e-06   1.314e-06    -5.882    -5.881     0.001    -14.60
-   CaOH+           5.609e-10   5.099e-10    -9.251    -9.293    -0.041     (0)  
-H(0)          7.647e-10
-   H2              3.823e-10   3.831e-10    -9.418    -9.417     0.001     28.61
+   CaOH+           5.610e-10   5.100e-10    -9.251    -9.292    -0.041     (0)  
+H(0)          7.648e-10
+   H2              3.824e-10   3.831e-10    -9.417    -9.417     0.001     28.61
 N(-3)         1.076e-03
-   NH4+            1.075e-03   9.732e-04    -2.968    -3.012    -0.043     (0)  
-   NH3             1.036e-06   1.038e-06    -5.985    -5.984     0.001     (0)  
-N(0)          3.524e-06
-   N2              1.762e-06   1.766e-06    -5.754    -5.753     0.001     29.29
+   NH4+            1.075e-03   9.732e-04    -2.969    -3.012    -0.043     (0)  
+   NH3             1.036e-06   1.038e-06    -5.984    -5.984     0.001     (0)  
+N(0)          3.525e-06
+   N2              1.763e-06   1.766e-06    -5.754    -5.753     0.001     29.29
 N(3)          0.000e+00
    NO2-            0.000e+00   0.000e+00   -62.132   -62.174    -0.043     25.02
 N(5)          0.000e+00
@@ -962,16 +968,16 @@ Total pressure:  1.10      atmospheres          (Peng-Robinson calculation)
                                             ----------------------------------
 Component         log P           P    phi     Initial       Final       Delta
 
-CH4(g)            -0.11   7.772e-01  0.998   0.000e+00   1.489e-02   1.489e-02
-CO2(g)            -0.55   2.837e-01  0.994   0.000e+00   5.435e-03   5.435e-03
-H2O(g)            -1.50   3.161e-02  0.994   0.000e+00   6.055e-04   6.055e-04
-N2(g)             -2.13   7.472e-03  1.000   0.000e+00   1.432e-04   1.432e-04
+CH4(g)            -0.11   7.773e-01  0.998   0.000e+00   1.489e-02   1.489e-02
+CO2(g)            -0.55   2.836e-01  0.994   0.000e+00   5.433e-03   5.433e-03
+H2O(g)            -1.50   3.161e-02  0.994   0.000e+00   6.054e-04   6.054e-04
+N2(g)             -2.13   7.474e-03  1.000   0.000e+00   1.432e-04   1.432e-04
 
 -----------------------------Solution composition------------------------------
 
 	Elements           Molality       Moles
 
-	C                 1.775e-02   1.774e-02
+	C                 1.775e-02   1.775e-02
 	Ca                2.502e-03   2.502e-03
 	N                 1.954e-03   1.954e-03
 
@@ -979,53 +985,54 @@ N2(g)             -2.13   7.472e-03  1.000   0.000e+00   1.432e-04   1.432e-04
 
                                        pH  =   6.161      Charge balance
                                        pe  =  -3.000      Adjusted to redox equilibrium
-      Specific Conductance (�S/cm,  25�C)  = 516
-                          Density (g/cm�)  =   0.99755
+      Specific Conductance (µS/cm,  25°C)  = 531
+                          Density (g/cm³)  =   0.99755
                                Volume (L)  =   1.00337
+                        Viscosity (mPa s)  =   0.89296
                         Activity of water  =   1.000
                  Ionic strength (mol/kgw)  =   9.168e-03
                        Mass of water (kg)  =   9.999e-01
                  Total alkalinity (eq/kg)  =   6.948e-03
-                       Total CO2 (mol/kg)  =   1.652e-02
-                         Temperature (�C)  =  25.00
+                       Total CO2 (mol/kg)  =   1.653e-02
+                         Temperature (°C)  =  25.00
                            Pressure (atm)  =  1.10
                   Electrical balance (eq)  =  -1.216e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
                                Iterations  =  22
                                   Total H  = 1.110224e+02
-                                  Total O  = 5.554138e+01
+                                  Total O  = 5.554139e+01
 
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm�/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
-   H+              7.535e-07   6.903e-07    -6.123    -6.161    -0.038      0.00
-   OH-             1.622e-08   1.466e-08    -7.790    -7.834    -0.044     -4.04
+   H+              7.533e-07   6.901e-07    -6.123    -6.161    -0.038      0.00
+   OH-             1.623e-08   1.466e-08    -7.790    -7.834    -0.044     -4.04
    H2O             5.551e+01   9.996e-01     1.744    -0.000     0.000     18.07
 C(-4)         1.221e-03
-   CH4             1.221e-03   1.223e-03    -2.913    -2.912     0.001     35.46
-C(4)          1.652e-02
-   CO2             9.575e-03   9.596e-03    -2.019    -2.018     0.001     34.43
-   HCO3-           6.805e-03   6.181e-03    -2.167    -2.209    -0.042     24.76
+   CH4             1.221e-03   1.224e-03    -2.913    -2.912     0.001     35.46
+C(4)          1.653e-02
+   CO2             9.579e-03   9.592e-03    -2.019    -2.018     0.001     34.43
+   HCO3-           6.804e-03   6.181e-03    -2.167    -2.209    -0.042     24.64
    CaHCO3+         1.393e-04   1.267e-04    -3.856    -3.897    -0.041      9.72
-   (CO2)2          1.687e-06   1.690e-06    -5.773    -5.772     0.001     68.87
+   (CO2)2          1.685e-06   1.689e-06    -5.773    -5.772     0.001     68.87
    CaCO3           1.131e-06   1.134e-06    -5.946    -5.946     0.001    -14.60
-   CO3-2           6.169e-07   4.200e-07    -6.210    -6.377    -0.167     -5.03
+   CO3-2           6.170e-07   4.201e-07    -6.210    -6.377    -0.167     -3.80
 Ca            2.502e-03
-   Ca+2            2.362e-03   1.607e-03    -2.627    -2.794    -0.167    -17.94
+   Ca+2            2.361e-03   1.607e-03    -2.627    -2.794    -0.167    -17.94
    CaHCO3+         1.393e-04   1.267e-04    -3.856    -3.897    -0.041      9.72
    CaCO3           1.131e-06   1.134e-06    -5.946    -5.946     0.001    -14.60
-   CaOH+           4.265e-10   3.861e-10    -9.370    -9.413    -0.043     (0)  
-H(0)          6.742e-10
-   H2              3.371e-10   3.378e-10    -9.472    -9.471     0.001     28.61
+   CaOH+           4.266e-10   3.862e-10    -9.370    -9.413    -0.043     (0)  
+H(0)          6.743e-10
+   H2              3.372e-10   3.379e-10    -9.472    -9.471     0.001     28.61
 N(-3)         1.944e-03
    NH4+            1.942e-03   1.750e-03    -2.712    -2.757    -0.045     (0)  
    NH3             1.442e-06   1.445e-06    -5.841    -5.840     0.001     (0)  
-N(0)          9.952e-06
-   N2              4.976e-06   4.987e-06    -5.303    -5.302     0.001     29.29
+N(0)          9.954e-06
+   N2              4.977e-06   4.988e-06    -5.303    -5.302     0.001     29.29
 N(3)          0.000e+00
-   NO2-            0.000e+00   0.000e+00   -61.934   -61.979    -0.045     25.03
+   NO2-            0.000e+00   0.000e+00   -61.934   -61.978    -0.045     25.03
 N(5)          0.000e+00
    NO3-            0.000e+00   0.000e+00   -84.183   -84.227    -0.045     29.55
 O(0)          0.000e+00
@@ -1081,7 +1088,7 @@ Total pressure:  1.10      atmospheres          (Peng-Robinson calculation)
                                             ----------------------------------
 Component         log P           P    phi     Initial       Final       Delta
 
-CH4(g)            -0.17   6.818e-01  0.998   0.000e+00   3.152e-02   3.152e-02
+CH4(g)            -0.17   6.819e-01  0.998   0.000e+00   3.152e-02   3.152e-02
 CO2(g)            -0.43   3.697e-01  0.994   0.000e+00   1.709e-02   1.709e-02
 H2O(g)            -1.50   3.162e-02  0.993   0.000e+00   1.462e-03   1.462e-03
 N2(g)             -1.77   1.682e-02  1.000   0.000e+00   7.776e-04   7.776e-04
@@ -1090,57 +1097,58 @@ N2(g)             -1.77   1.682e-02  1.000   0.000e+00   7.776e-04   7.776e-04
 
 	Elements           Molality       Moles
 
-	C                 2.146e-02   2.145e-02
+	C                 2.146e-02   2.146e-02
 	Ca                2.502e-03   2.502e-03
 	N                 2.925e-03   2.925e-03
 
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.101      Charge balance
-                                       pe  =  -2.918      Adjusted to redox equilibrium
-      Specific Conductance (�S/cm,  25�C)  = 552
-                          Density (g/cm�)  =   0.99763
+                                       pe  =  -2.919      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm,  25°C)  = 569
+                          Density (g/cm³)  =   0.99763
                                Volume (L)  =   1.00348
+                        Viscosity (mPa s)  =   0.89316
                         Activity of water  =   1.000
-                 Ionic strength (mol/kgw)  =   1.010e-02
+                 Ionic strength (mol/kgw)  =   1.009e-02
                        Mass of water (kg)  =   9.999e-01
                  Total alkalinity (eq/kg)  =   7.907e-03
                        Total CO2 (mol/kg)  =   2.039e-02
-                         Temperature (�C)  =  25.00
+                         Temperature (°C)  =  25.00
                            Pressure (atm)  =  1.10
                   Electrical balance (eq)  =  -1.216e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
                                Iterations  =  20
                                   Total H  = 1.110249e+02
-                                  Total O  = 5.554921e+01
+                                  Total O  = 5.554922e+01
 
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm�/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
-   H+              8.688e-07   7.932e-07    -6.061    -6.101    -0.040      0.00
+   H+              8.686e-07   7.931e-07    -6.061    -6.101    -0.040      0.00
    OH-             1.418e-08   1.276e-08    -7.848    -7.894    -0.046     -4.03
    H2O             5.551e+01   9.995e-01     1.744    -0.000     0.000     18.07
 C(-4)         1.071e-03
    CH4             1.071e-03   1.073e-03    -2.970    -2.969     0.001     35.46
 C(4)          2.039e-02
-   CO2             1.248e-02   1.251e-02    -1.904    -1.903     0.001     34.43
-   HCO3-           7.748e-03   7.009e-03    -2.111    -2.154    -0.043     24.77
-   CaHCO3+         1.550e-04   1.405e-04    -3.810    -3.852    -0.043      9.72
-   (CO2)2          2.864e-06   2.870e-06    -5.543    -5.542     0.001     68.87
+   CO2             1.248e-02   1.250e-02    -1.904    -1.903     0.001     34.43
+   HCO3-           7.747e-03   7.009e-03    -2.111    -2.154    -0.043     24.65
+   CaHCO3+         1.550e-04   1.404e-04    -3.810    -3.853    -0.043      9.72
+   (CO2)2          2.862e-06   2.869e-06    -5.543    -5.542     0.001     68.87
    CaCO3           1.091e-06   1.093e-06    -5.962    -5.961     0.001    -14.60
-   CO3-2           6.186e-07   4.144e-07    -6.209    -6.383    -0.174     -5.01
+   CO3-2           6.187e-07   4.145e-07    -6.209    -6.382    -0.174     -3.78
 Ca            2.502e-03
-   Ca+2            2.346e-03   1.571e-03    -2.630    -2.804    -0.174    -17.93
-   CaHCO3+         1.550e-04   1.405e-04    -3.810    -3.852    -0.043      9.72
+   Ca+2            2.346e-03   1.570e-03    -2.630    -2.804    -0.174    -17.93
+   CaHCO3+         1.550e-04   1.404e-04    -3.810    -3.853    -0.043      9.72
    CaCO3           1.091e-06   1.093e-06    -5.962    -5.961     0.001    -14.60
-   CaOH+           3.643e-10   3.284e-10    -9.439    -9.484    -0.045     (0)  
+   CaOH+           3.643e-10   3.285e-10    -9.438    -9.484    -0.045     (0)  
 H(0)          6.106e-10
    H2              3.053e-10   3.060e-10    -9.515    -9.514     0.001     28.61
 N(-3)         2.903e-03
    NH4+            2.901e-03   2.601e-03    -2.537    -2.585    -0.047     (0)  
-   NH3             1.864e-06   1.869e-06    -5.729    -5.728     0.001     (0)  
+   NH3             1.865e-06   1.869e-06    -5.729    -5.728     0.001     (0)  
 N(0)          2.240e-05
    N2              1.120e-05   1.123e-05    -4.951    -4.950     0.001     29.29
 N(3)          0.000e+00
@@ -1201,7 +1209,7 @@ Total pressure:  1.10      atmospheres          (Peng-Robinson calculation)
 Component         log P           P    phi     Initial       Final       Delta
 
 CH4(g)            -0.21   6.176e-01  0.998   0.000e+00   6.350e-02   6.350e-02
-CO2(g)            -0.37   4.254e-01  0.994   0.000e+00   4.374e-02   4.374e-02
+CO2(g)            -0.37   4.254e-01  0.994   0.000e+00   4.373e-02   4.373e-02
 H2O(g)            -1.50   3.163e-02  0.993   0.000e+00   3.252e-03   3.252e-03
 N2(g)             -1.60   2.536e-02  1.001   0.000e+00   2.607e-03   2.607e-03
 
@@ -1209,7 +1217,7 @@ N2(g)             -1.60   2.536e-02  1.001   0.000e+00   2.607e-03   2.607e-03
 
 	Elements           Molality       Moles
 
-	C                 2.383e-02   2.383e-02
+	C                 2.384e-02   2.384e-02
 	Ca                2.502e-03   2.502e-03
 	N                 3.536e-03   3.535e-03
 
@@ -1217,48 +1225,49 @@ N2(g)             -1.60   2.536e-02  1.001   0.000e+00   2.607e-03   2.607e-03
 
                                        pH  =   6.071      Charge balance
                                        pe  =  -2.875      Adjusted to redox equilibrium
-      Specific Conductance (�S/cm,  25�C)  = 574
-                          Density (g/cm�)  =   0.99768
+      Specific Conductance (µS/cm,  25°C)  = 593
+                          Density (g/cm³)  =   0.99768
                                Volume (L)  =   1.00356
+                        Viscosity (mPa s)  =   0.89329
                         Activity of water  =   0.999
-                 Ionic strength (mol/kgw)  =   1.068e-02
+                 Ionic strength (mol/kgw)  =   1.067e-02
                        Mass of water (kg)  =   9.999e-01
                  Total alkalinity (eq/kg)  =   8.506e-03
-                       Total CO2 (mol/kg)  =   2.286e-02
-                         Temperature (�C)  =  25.00
+                       Total CO2 (mol/kg)  =   2.287e-02
+                         Temperature (°C)  =  25.00
                            Pressure (atm)  =  1.10
                   Electrical balance (eq)  =  -1.216e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
                                Iterations  =  21
                                   Total H  = 1.110282e+02
-                                  Total O  = 5.555513e+01
+                                  Total O  = 5.555515e+01
 
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm�/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
-   H+              9.329e-07   8.501e-07    -6.030    -6.071    -0.040      0.00
-   OH-             1.326e-08   1.190e-08    -7.877    -7.924    -0.047     -4.03
+   H+              9.328e-07   8.501e-07    -6.030    -6.071    -0.040      0.00
+   OH-             1.327e-08   1.190e-08    -7.877    -7.924    -0.047     -4.03
    H2O             5.551e+01   9.995e-01     1.744    -0.000     0.000     18.07
-C(-4)         9.698e-04
-   CH4             9.698e-04   9.722e-04    -3.013    -3.012     0.001     35.46
-C(4)          2.286e-02
-   CO2             1.435e-02   1.439e-02    -1.843    -1.842     0.001     34.43
-   HCO3-           8.337e-03   7.525e-03    -2.079    -2.124    -0.045     24.77
+C(-4)         9.699e-04
+   CH4             9.699e-04   9.723e-04    -3.013    -3.012     0.001     35.46
+C(4)          2.287e-02
+   CO2             1.436e-02   1.439e-02    -1.843    -1.842     0.001     34.43
+   HCO3-           8.337e-03   7.524e-03    -2.079    -2.124    -0.045     24.66
    CaHCO3+         1.645e-04   1.487e-04    -3.784    -3.828    -0.044      9.73
-   (CO2)2          3.790e-06   3.800e-06    -5.421    -5.420     0.001     68.87
+   (CO2)2          3.789e-06   3.799e-06    -5.421    -5.420     0.001     68.87
    CaCO3           1.078e-06   1.080e-06    -5.967    -5.966     0.001    -14.60
-   CO3-2           6.257e-07   4.151e-07    -6.204    -6.382    -0.178     -5.00
+   CO3-2           6.257e-07   4.152e-07    -6.204    -6.382    -0.178     -3.76
 Ca            2.502e-03
-   Ca+2            2.337e-03   1.549e-03    -2.631    -2.810    -0.178    -17.92
+   Ca+2            2.336e-03   1.549e-03    -2.631    -2.810    -0.178    -17.92
    CaHCO3+         1.645e-04   1.487e-04    -3.784    -3.828    -0.044      9.73
    CaCO3           1.078e-06   1.080e-06    -5.967    -5.966     0.001    -14.60
    CaOH+           3.362e-10   3.023e-10    -9.473    -9.520    -0.046     (0)  
-H(0)          5.750e-10
+H(0)          5.751e-10
    H2              2.875e-10   2.882e-10    -9.541    -9.540     0.001     28.61
 N(-3)         3.502e-03
-   NH4+            3.500e-03   3.129e-03    -2.456    -2.505    -0.049     (0)  
+   NH4+            3.500e-03   3.130e-03    -2.456    -2.505    -0.049     (0)  
    NH3             2.093e-06   2.098e-06    -5.679    -5.678     0.001     (0)  
 N(0)          3.377e-05
    N2              1.689e-05   1.693e-05    -4.772    -4.771     0.001     29.29
@@ -1321,14 +1330,14 @@ Component         log P           P    phi     Initial       Final       Delta
 
 CH4(g)            -0.24   5.807e-01  0.998   0.000e+00   1.292e-01   1.292e-01
 CO2(g)            -0.34   4.570e-01  0.994   0.000e+00   1.017e-01   1.017e-01
-H2O(g)            -1.50   3.163e-02  0.993   0.000e+00   7.040e-03   7.040e-03
+H2O(g)            -1.50   3.163e-02  0.993   0.000e+00   7.039e-03   7.039e-03
 N2(g)             -1.51   3.067e-02  1.001   0.000e+00   6.826e-03   6.826e-03
 
 -----------------------------Solution composition------------------------------
 
 	Elements           Molality       Moles
 
-	C                 2.515e-02   2.515e-02
+	C                 2.516e-02   2.516e-02
 	Ca                2.502e-03   2.502e-03
 	N                 3.849e-03   3.849e-03
 
@@ -1336,51 +1345,52 @@ N2(g)             -1.51   3.067e-02  1.001   0.000e+00   6.826e-03   6.826e-03
 
                                        pH  =   6.054      Charge balance
                                        pe  =  -2.852      Adjusted to redox equilibrium
-      Specific Conductance (�S/cm,  25�C)  = 585
-                          Density (g/cm�)  =   0.99771
+      Specific Conductance (µS/cm,  25°C)  = 605
+                          Density (g/cm³)  =   0.99771
                                Volume (L)  =   1.00364
+                        Viscosity (mPa s)  =   0.89335
                         Activity of water  =   0.999
                  Ionic strength (mol/kgw)  =   1.097e-02
                        Mass of water (kg)  =   9.999e-01
                  Total alkalinity (eq/kg)  =   8.812e-03
-                       Total CO2 (mol/kg)  =   2.424e-02
-                         Temperature (�C)  =  25.00
+                       Total CO2 (mol/kg)  =   2.425e-02
+                         Temperature (°C)  =  25.00
                            Pressure (atm)  =  1.10
                   Electrical balance (eq)  =  -1.216e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
                                Iterations  =  20
                                   Total H  = 1.110340e+02
-                                  Total O  = 5.556042e+01
+                                  Total O  = 5.556044e+01
 
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm�/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
    H+              9.693e-07   8.824e-07    -6.014    -6.054    -0.041      0.00
    OH-             1.280e-08   1.147e-08    -7.893    -7.941    -0.048     -4.03
    H2O             5.551e+01   9.995e-01     1.744    -0.000     0.000     18.07
-C(-4)         9.118e-04
-   CH4             9.118e-04   9.141e-04    -3.040    -3.039     0.001     35.46
-C(4)          2.424e-02
-   CO2             1.542e-02   1.546e-02    -1.812    -1.811     0.001     34.43
-   HCO3-           8.638e-03   7.787e-03    -2.064    -2.109    -0.045     24.78
+C(-4)         9.119e-04
+   CH4             9.119e-04   9.142e-04    -3.040    -3.039     0.001     35.46
+C(4)          2.425e-02
+   CO2             1.543e-02   1.546e-02    -1.812    -1.811     0.001     34.43
+   HCO3-           8.638e-03   7.787e-03    -2.064    -2.109    -0.045     24.66
    CaHCO3+         1.693e-04   1.529e-04    -3.771    -3.816    -0.044      9.73
-   (CO2)2          4.374e-06   4.385e-06    -5.359    -5.358     0.001     68.87
+   (CO2)2          4.373e-06   4.384e-06    -5.359    -5.358     0.001     68.87
    CaCO3           1.067e-06   1.070e-06    -5.972    -5.971     0.001    -14.60
-   CO3-2           6.268e-07   4.139e-07    -6.203    -6.383    -0.180     -4.99
+   CO3-2           6.268e-07   4.139e-07    -6.203    -6.383    -0.180     -3.76
 Ca            2.502e-03
-   Ca+2            2.332e-03   1.539e-03    -2.632    -2.813    -0.181    -17.91
+   Ca+2            2.331e-03   1.539e-03    -2.632    -2.813    -0.181    -17.91
    CaHCO3+         1.693e-04   1.529e-04    -3.771    -3.816    -0.044      9.73
    CaCO3           1.067e-06   1.070e-06    -5.972    -5.971     0.001    -14.60
-   CaOH+           3.221e-10   2.892e-10    -9.492    -9.539    -0.047     (0)  
-H(0)          5.561e-10
+   CaOH+           3.220e-10   2.892e-10    -9.492    -9.539    -0.047     (0)  
+H(0)          5.562e-10
    H2              2.781e-10   2.788e-10    -9.556    -9.555     0.001     28.61
 N(-3)         3.808e-03
-   NH4+            3.806e-03   3.398e-03    -2.420    -2.469    -0.049     (0)  
+   NH4+            3.806e-03   3.399e-03    -2.420    -2.469    -0.049     (0)  
    NH3             2.189e-06   2.195e-06    -5.660    -5.659     0.001     (0)  
 N(0)          4.085e-05
-   N2              2.042e-05   2.047e-05    -4.690    -4.689     0.001     29.29
+   N2              2.042e-05   2.048e-05    -4.690    -4.689     0.001     29.29
 N(3)          0.000e+00
    NO2-            0.000e+00   0.000e+00   -61.605   -61.653    -0.048     25.04
 N(5)          0.000e+00
@@ -1447,7 +1457,7 @@ N2(g)             -1.48   3.341e-02  1.001   0.000e+00   1.550e-02   1.550e-02
 
 	Elements           Molality       Moles
 
-	C                 2.580e-02   2.580e-02
+	C                 2.581e-02   2.581e-02
 	Ca                2.502e-03   2.502e-03
 	N                 3.996e-03   3.996e-03
 
@@ -1455,47 +1465,48 @@ N2(g)             -1.48   3.341e-02  1.001   0.000e+00   1.550e-02   1.550e-02
 
                                        pH  =   6.046      Charge balance
                                        pe  =  -2.840      Adjusted to redox equilibrium
-      Specific Conductance (�S/cm,  25�C)  = 590
-                          Density (g/cm�)  =   0.99772
+      Specific Conductance (µS/cm,  25°C)  = 610
+                          Density (g/cm³)  =   0.99772
                                Volume (L)  =   1.00376
+                        Viscosity (mPa s)  =   0.89338
                         Activity of water  =   0.999
                  Ionic strength (mol/kgw)  =   1.111e-02
                        Mass of water (kg)  =   1.000e+00
                  Total alkalinity (eq/kg)  =   8.955e-03
-                       Total CO2 (mol/kg)  =   2.492e-02
-                         Temperature (�C)  =  25.00
+                       Total CO2 (mol/kg)  =   2.493e-02
+                         Temperature (°C)  =  25.00
                            Pressure (atm)  =  1.10
                   Electrical balance (eq)  =  -1.216e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  24
+                               Iterations  =  26
                                   Total H  = 1.110450e+02
-                                  Total O  = 5.556716e+01
+                                  Total O  = 5.556719e+01
 
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm�/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
    H+              9.882e-07   8.992e-07    -6.005    -6.046    -0.041      0.00
    OH-             1.256e-08   1.125e-08    -7.901    -7.949    -0.048     -4.03
    H2O             5.551e+01   9.995e-01     1.744    -0.000     0.000     18.07
 C(-4)         8.824e-04
-   CH4             8.824e-04   8.846e-04    -3.054    -3.053     0.001     35.46
-C(4)          2.492e-02
-   CO2             1.596e-02   1.600e-02    -1.797    -1.796     0.001     34.43
-   HCO3-           8.779e-03   7.910e-03    -2.057    -2.102    -0.045     24.78
+   CH4             8.824e-04   8.847e-04    -3.054    -3.053     0.001     35.46
+C(4)          2.493e-02
+   CO2             1.597e-02   1.600e-02    -1.797    -1.796     0.001     34.43
+   HCO3-           8.779e-03   7.909e-03    -2.057    -2.102    -0.045     24.66
    CaHCO3+         1.715e-04   1.548e-04    -3.766    -3.810    -0.045      9.73
-   (CO2)2          4.686e-06   4.698e-06    -5.329    -5.328     0.001     68.87
-   CaCO3           1.060e-06   1.063e-06    -5.975    -5.973     0.001    -14.60
-   CO3-2           6.261e-07   4.126e-07    -6.203    -6.384    -0.181     -4.99
+   (CO2)2          4.685e-06   4.697e-06    -5.329    -5.328     0.001     68.87
+   CaCO3           1.060e-06   1.063e-06    -5.975    -5.974     0.001    -14.60
+   CO3-2           6.261e-07   4.125e-07    -6.203    -6.385    -0.181     -3.75
 Ca            2.502e-03
    Ca+2            2.329e-03   1.534e-03    -2.633    -2.814    -0.181    -17.91
    CaHCO3+         1.715e-04   1.548e-04    -3.766    -3.810    -0.045      9.73
-   CaCO3           1.060e-06   1.063e-06    -5.975    -5.973     0.001    -14.60
+   CaCO3           1.060e-06   1.063e-06    -5.975    -5.974     0.001    -14.60
    CaOH+           3.152e-10   2.829e-10    -9.501    -9.548    -0.047     (0)  
 H(0)          5.469e-10
    H2              2.734e-10   2.741e-10    -9.563    -9.562     0.001     28.61
-N(-3)         3.951e-03
+N(-3)         3.952e-03
    NH4+            3.949e-03   3.524e-03    -2.403    -2.453    -0.049     (0)  
    NH3             2.228e-06   2.233e-06    -5.652    -5.651     0.001     (0)  
 N(0)          4.449e-05
@@ -1566,7 +1577,7 @@ N2(g)             -1.46   3.477e-02  1.001   0.000e+00   3.297e-02   3.297e-02
 
 	Elements           Molality       Moles
 
-	C                 2.612e-02   2.613e-02
+	C                 2.614e-02   2.614e-02
 	Ca                2.501e-03   2.502e-03
 	N                 4.066e-03   4.067e-03
 
@@ -1574,44 +1585,45 @@ N2(g)             -1.46   3.477e-02  1.001   0.000e+00   3.297e-02   3.297e-02
 
                                        pH  =   6.042      Charge balance
                                        pe  =  -2.834      Adjusted to redox equilibrium
-      Specific Conductance (�S/cm,  25�C)  = 593
-                          Density (g/cm�)  =   0.99773
-                               Volume (L)  =   1.00397
+      Specific Conductance (µS/cm,  25°C)  = 613
+                          Density (g/cm³)  =   0.99773
+                               Volume (L)  =   1.00396
+                        Viscosity (mPa s)  =   0.89339
                         Activity of water  =   0.999
-                 Ionic strength (mol/kgw)  =   1.118e-02
+                 Ionic strength (mol/kgw)  =   1.117e-02
                        Mass of water (kg)  =   1.000e+00
-                 Total alkalinity (eq/kg)  =   9.023e-03
-                       Total CO2 (mol/kg)  =   2.526e-02
-                         Temperature (�C)  =  25.00
+                 Total alkalinity (eq/kg)  =   9.022e-03
+                       Total CO2 (mol/kg)  =   2.527e-02
+                         Temperature (°C)  =  25.00
                            Pressure (atm)  =  1.10
                   Electrical balance (eq)  =  -1.216e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  23
+                               Iterations  =  24
                                   Total H  = 1.110669e+02
-                                  Total O  = 5.557873e+01
+                                  Total O  = 5.557876e+01
 
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm�/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
    H+              9.978e-07   9.078e-07    -6.001    -6.042    -0.041      0.00
-   OH-             1.245e-08   1.115e-08    -7.905    -7.953    -0.048     -4.03
+   OH-             1.245e-08   1.114e-08    -7.905    -7.953    -0.048     -4.03
    H2O             5.551e+01   9.994e-01     1.744    -0.000     0.000     18.07
-C(-4)         8.676e-04
-   CH4             8.676e-04   8.699e-04    -3.062    -3.061     0.001     35.46
-C(4)          2.526e-02
-   CO2             1.623e-02   1.627e-02    -1.790    -1.789     0.001     34.43
-   HCO3-           8.846e-03   7.968e-03    -2.053    -2.099    -0.045     24.78
+C(-4)         8.677e-04
+   CH4             8.677e-04   8.699e-04    -3.062    -3.061     0.001     35.46
+C(4)          2.527e-02
+   CO2             1.624e-02   1.627e-02    -1.789    -1.789     0.001     34.43
+   HCO3-           8.845e-03   7.967e-03    -2.053    -2.099    -0.045     24.66
    CaHCO3+         1.725e-04   1.556e-04    -3.763    -3.808    -0.045      9.73
    (CO2)2          4.845e-06   4.858e-06    -5.315    -5.314     0.001     68.87
    CaCO3           1.056e-06   1.059e-06    -5.976    -5.975     0.001    -14.60
-   CO3-2           6.254e-07   4.117e-07    -6.204    -6.385    -0.182     -4.99
+   CO3-2           6.254e-07   4.116e-07    -6.204    -6.385    -0.182     -3.75
 Ca            2.501e-03
    Ca+2            2.328e-03   1.531e-03    -2.633    -2.815    -0.182    -17.91
    CaHCO3+         1.725e-04   1.556e-04    -3.763    -3.808    -0.045      9.73
    CaCO3           1.056e-06   1.059e-06    -5.976    -5.975     0.001    -14.60
-   CaOH+           3.118e-10   2.798e-10    -9.506    -9.553    -0.047     (0)  
+   CaOH+           3.118e-10   2.797e-10    -9.506    -9.553    -0.047     (0)  
 H(0)          5.423e-10
    H2              2.711e-10   2.718e-10    -9.567    -9.566     0.001     28.61
 N(-3)         4.020e-03
@@ -1696,7 +1708,7 @@ Total pressure:  0.06      atmospheres
                                             ----------------------------------
 Component                log P           P     Initial       Final       Delta
 
-CH4(g)                  -21.55   2.822e-22   2.675e-22   2.675e-22   0.000e+00
+CH4(g)                  -21.55   2.803e-22   2.657e-22   2.657e-22   0.000e+00
 CO2(g)                   -1.50   3.162e-02   2.997e-02   2.997e-02   0.000e+00
 H2O(g)                   -1.50   3.141e-02   2.977e-02   2.977e-02   0.000e+00
 N2(g)                   -99.99   0.000e+00   0.000e+00   0.000e+00   0.000e+00
@@ -1742,9 +1754,9 @@ Total pressure:  0.06      atmospheres          (Peng-Robinson calculation)
                                             ----------------------------------
 Component         log P           P    phi     Initial       Final       Delta
 
-CH4(g)            -3.26   5.527e-04  1.000   2.675e-22   5.242e-04   5.242e-04
+CH4(g)            -3.26   5.527e-04  1.000   2.657e-22   5.242e-04   5.242e-04
 CO2(g)            -1.49   3.208e-02  1.000   2.997e-02   3.042e-02   4.563e-04
-H2O(g)            -1.50   3.144e-02  0.999   2.977e-02   2.982e-02   4.337e-05
+H2O(g)            -1.50   3.144e-02  0.999   2.977e-02   2.982e-02   4.336e-05
 N2(g)             -4.45   3.524e-05  1.000   0.000e+00   3.342e-05   3.342e-05
 
 -----------------------------Solution composition------------------------------
@@ -1753,54 +1765,55 @@ N2(g)             -4.45   3.524e-05  1.000   0.000e+00   3.342e-05   3.342e-05
 
 	C                 6.089e-03   6.089e-03
 	Ca                2.502e-03   2.502e-03
-	N                 3.155e-06   3.155e-06
+	N                 3.156e-06   3.156e-06
 
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.965      Charge balance
                                        pe  =  -3.529      Adjusted to redox equilibrium
-      Specific Conductance (�S/cm,  25�C)  = 444
-                          Density (g/cm�)  =   0.99734
+      Specific Conductance (µS/cm,  25°C)  = 453
+                          Density (g/cm³)  =   0.99734
                                Volume (L)  =   1.00308
+                        Viscosity (mPa s)  =   0.89255
                         Activity of water  =   1.000
-                 Ionic strength (mol/kgw)  =   7.286e-03
+                 Ionic strength (mol/kgw)  =   7.285e-03
                        Mass of water (kg)  =   1.000e+00
                  Total alkalinity (eq/kg)  =   5.007e-03
                        Total CO2 (mol/kg)  =   6.089e-03
-                         Temperature (�C)  =  25.00
+                         Temperature (°C)  =  25.00
                            Pressure (atm)  =  0.06
-                  Electrical balance (eq)  =  -1.216e-09
+                  Electrical balance (eq)  =  -1.217e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  31
+                               Iterations  =  25
                                   Total H  = 1.110125e+02
                                   Total O  = 5.552090e+01
 
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm�/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
    H+              1.174e-07   1.084e-07    -6.930    -6.965    -0.035      0.00
-   OH-             1.023e-07   9.338e-08    -6.990    -7.030    -0.040     -4.05
+   OH-             1.023e-07   9.337e-08    -6.990    -7.030    -0.040     -4.05
    H2O             5.551e+01   9.999e-01     1.744    -0.000     0.000     18.07
 C(-4)         8.710e-07
    CH4             8.710e-07   8.724e-07    -6.060    -6.059     0.001     35.45
 C(4)          6.089e-03
-   HCO3-           4.886e-03   4.478e-03    -2.311    -2.349    -0.038     24.75
-   CO2             1.090e-03   1.091e-03    -2.963    -2.962     0.001     34.43
-   CaHCO3+         1.050e-04   9.640e-05    -3.979    -4.016    -0.037      9.71
-   CaCO3           5.483e-06   5.493e-06    -5.261    -5.260     0.001    -14.61
-   CO3-2           2.745e-06   1.938e-06    -5.561    -5.713    -0.151     -5.08
+   HCO3-           4.885e-03   4.478e-03    -2.311    -2.349    -0.038     24.63
+   CO2             1.090e-03   1.091e-03    -2.963    -2.962     0.000     34.43
+   CaHCO3+         1.050e-04   9.638e-05    -3.979    -4.016    -0.037      9.71
+   CaCO3           5.482e-06   5.491e-06    -5.261    -5.260     0.001    -14.61
+   CO3-2           2.745e-06   1.938e-06    -5.562    -5.713    -0.151     -3.85
    (CO2)2          2.182e-08   2.186e-08    -7.661    -7.660     0.001     68.87
 Ca            2.502e-03
-   Ca+2            2.392e-03   1.687e-03    -2.621    -2.773    -0.152    -17.98
-   CaHCO3+         1.050e-04   9.640e-05    -3.979    -4.016    -0.037      9.71
-   CaCO3           5.483e-06   5.493e-06    -5.261    -5.260     0.001    -14.61
-   CaOH+           2.826e-09   2.583e-09    -8.549    -8.588    -0.039     (0)  
+   Ca+2            2.391e-03   1.687e-03    -2.621    -2.773    -0.152    -17.98
+   CaHCO3+         1.050e-04   9.638e-05    -3.979    -4.016    -0.037      9.71
+   CaCO3           5.482e-06   5.491e-06    -5.261    -5.260     0.001    -14.61
+   CaOH+           2.825e-09   2.583e-09    -8.549    -8.588    -0.039     (0)  
 H(0)          1.898e-10
    H2              9.492e-11   9.508e-11   -10.023   -10.022     0.001     28.61
-N(-3)         3.108e-06
-   NH4+            3.094e-06   2.817e-06    -5.510    -5.550    -0.041     (0)  
+N(-3)         3.109e-06
+   NH4+            3.094e-06   2.817e-06    -5.509    -5.550    -0.041     (0)  
    NH3             1.479e-08   1.481e-08    -7.830    -7.829     0.001     (0)  
 N(0)          4.697e-08
    N2              2.348e-08   2.352e-08    -7.629    -7.629     0.001     29.29
@@ -1861,7 +1874,7 @@ Total pressure:  0.07      atmospheres          (Peng-Robinson calculation)
                                             ----------------------------------
 Component         log P           P    phi     Initial       Final       Delta
 
-CH4(g)            -2.96   1.106e-03  1.000   2.675e-22   1.049e-03   1.049e-03
+CH4(g)            -2.96   1.106e-03  1.000   2.657e-22   1.049e-03   1.049e-03
 CO2(g)            -1.49   3.256e-02  1.000   2.997e-02   3.088e-02   9.119e-04
 H2O(g)            -1.50   3.144e-02  0.999   2.977e-02   2.982e-02   4.366e-05
 N2(g)             -4.15   7.072e-05  1.000   0.000e+00   6.707e-05   6.707e-05
@@ -1872,50 +1885,51 @@ N2(g)             -4.15   7.072e-05  1.000   0.000e+00   6.707e-05   6.707e-05
 
 	C                 6.109e-03   6.109e-03
 	Ca                2.502e-03   2.502e-03
-	N                 5.855e-06   5.855e-06
+	N                 5.856e-06   5.855e-06
 
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.959      Charge balance
                                        pe  =  -3.560      Adjusted to redox equilibrium
-      Specific Conductance (�S/cm,  25�C)  = 444
-                          Density (g/cm�)  =   0.99734
+      Specific Conductance (µS/cm,  25°C)  = 453
+                          Density (g/cm³)  =   0.99734
                                Volume (L)  =   1.00308
+                        Viscosity (mPa s)  =   0.89255
                         Activity of water  =   1.000
-                 Ionic strength (mol/kgw)  =   7.288e-03
+                 Ionic strength (mol/kgw)  =   7.287e-03
                        Mass of water (kg)  =   1.000e+00
-                 Total alkalinity (eq/kg)  =   5.010e-03
+                 Total alkalinity (eq/kg)  =   5.009e-03
                        Total CO2 (mol/kg)  =   6.108e-03
-                         Temperature (�C)  =  25.00
+                         Temperature (°C)  =  25.00
                            Pressure (atm)  =  0.07
                   Electrical balance (eq)  =  -1.216e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  26
+                               Iterations  =  30
                                   Total H  = 1.110126e+02
                                   Total O  = 5.552099e+01
 
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm�/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
    H+              1.191e-07   1.099e-07    -6.924    -6.959    -0.035      0.00
-   OH-             1.009e-07   9.206e-08    -6.996    -7.036    -0.040     -4.05
+   OH-             1.008e-07   9.205e-08    -6.996    -7.036    -0.040     -4.05
    H2O             5.551e+01   9.999e-01     1.744    -0.000     0.000     18.07
 C(-4)         1.742e-06
    CH4             1.742e-06   1.745e-06    -5.759    -5.758     0.001     35.45
 C(4)          6.108e-03
-   HCO3-           4.889e-03   4.481e-03    -2.311    -2.349    -0.038     24.75
-   CO2             1.106e-03   1.108e-03    -2.956    -2.956     0.001     34.43
-   CaHCO3+         1.051e-04   9.645e-05    -3.978    -4.016    -0.037      9.71
-   CaCO3           5.408e-06   5.417e-06    -5.267    -5.266     0.001    -14.61
-   CO3-2           2.708e-06   1.912e-06    -5.567    -5.719    -0.151     -5.08
+   HCO3-           4.888e-03   4.480e-03    -2.311    -2.349    -0.038     24.63
+   CO2             1.106e-03   1.108e-03    -2.956    -2.956     0.000     34.43
+   CaHCO3+         1.051e-04   9.643e-05    -3.979    -4.016    -0.037      9.71
+   CaCO3           5.407e-06   5.416e-06    -5.267    -5.266     0.001    -14.61
+   CO3-2           2.707e-06   1.911e-06    -5.567    -5.719    -0.151     -3.85
    (CO2)2          2.248e-08   2.252e-08    -7.648    -7.647     0.001     68.87
 Ca            2.502e-03
-   Ca+2            2.392e-03   1.687e-03    -2.621    -2.773    -0.152    -17.98
-   CaHCO3+         1.051e-04   9.645e-05    -3.978    -4.016    -0.037      9.71
-   CaCO3           5.408e-06   5.417e-06    -5.267    -5.266     0.001    -14.61
-   CaOH+           2.786e-09   2.546e-09    -8.555    -8.594    -0.039     (0)  
+   Ca+2            2.391e-03   1.687e-03    -2.621    -2.773    -0.152    -17.98
+   CaHCO3+         1.051e-04   9.643e-05    -3.979    -4.016    -0.037      9.71
+   CaCO3           5.407e-06   5.416e-06    -5.267    -5.266     0.001    -14.61
+   CaOH+           2.785e-09   2.546e-09    -8.555    -8.594    -0.039     (0)  
 H(0)          2.249e-10
    H2              1.125e-10   1.127e-10    -9.949    -9.948     0.001     28.61
 N(-3)         5.761e-06
@@ -1980,7 +1994,7 @@ Total pressure:  0.07      atmospheres          (Peng-Robinson calculation)
                                             ----------------------------------
 Component         log P           P    phi     Initial       Final       Delta
 
-CH4(g)            -2.78   1.659e-03  1.000   2.675e-22   1.573e-03   1.573e-03
+CH4(g)            -2.78   1.659e-03  1.000   2.657e-22   1.573e-03   1.573e-03
 CO2(g)            -1.48   3.304e-02  1.000   2.997e-02   3.134e-02   1.368e-03
 H2O(g)            -1.50   3.144e-02  0.999   2.977e-02   2.982e-02   4.396e-05
 N2(g)             -3.97   1.063e-04  1.000   0.000e+00   1.008e-04   1.008e-04
@@ -1991,54 +2005,55 @@ N2(g)             -3.97   1.063e-04  1.000   0.000e+00   1.008e-04   1.008e-04
 
 	C                 6.129e-03   6.129e-03
 	Ca                2.502e-03   2.502e-03
-	N                 8.434e-06   8.433e-06
+	N                 8.435e-06   8.434e-06
 
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.953      Charge balance
                                        pe  =  -3.575      Adjusted to redox equilibrium
-      Specific Conductance (�S/cm,  25�C)  = 444
-                          Density (g/cm�)  =   0.99734
+      Specific Conductance (µS/cm,  25°C)  = 453
+                          Density (g/cm³)  =   0.99734
                                Volume (L)  =   1.00308
+                        Viscosity (mPa s)  =   0.89255
                         Activity of water  =   1.000
-                 Ionic strength (mol/kgw)  =   7.291e-03
+                 Ionic strength (mol/kgw)  =   7.290e-03
                        Mass of water (kg)  =   1.000e+00
                  Total alkalinity (eq/kg)  =   5.012e-03
                        Total CO2 (mol/kg)  =   6.127e-03
-                         Temperature (�C)  =  25.00
+                         Temperature (°C)  =  25.00
                            Pressure (atm)  =  0.07
                   Electrical balance (eq)  =  -1.216e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  31
+                               Iterations  =  29
                                   Total H  = 1.110127e+02
                                   Total O  = 5.552108e+01
 
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm�/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
    H+              1.208e-07   1.115e-07    -6.918    -6.953    -0.035      0.00
-   OH-             9.945e-08   9.077e-08    -7.002    -7.042    -0.040     -4.05
+   OH-             9.944e-08   9.076e-08    -7.002    -7.042    -0.040     -4.05
    H2O             5.551e+01   9.999e-01     1.744    -0.000     0.000     18.07
 C(-4)         2.613e-06
    CH4             2.613e-06   2.618e-06    -5.583    -5.582     0.001     35.45
 C(4)          6.127e-03
-   HCO3-           4.891e-03   4.483e-03    -2.311    -2.348    -0.038     24.75
-   CO2             1.122e-03   1.124e-03    -2.950    -2.949     0.001     34.43
-   CaHCO3+         1.051e-04   9.649e-05    -3.978    -4.016    -0.037      9.71
-   CaCO3           5.335e-06   5.344e-06    -5.273    -5.272     0.001    -14.61
-   CO3-2           2.672e-06   1.886e-06    -5.573    -5.725    -0.151     -5.08
+   HCO3-           4.891e-03   4.483e-03    -2.311    -2.348    -0.038     24.63
+   CO2             1.123e-03   1.124e-03    -2.950    -2.949     0.000     34.43
+   CaHCO3+         1.051e-04   9.647e-05    -3.978    -4.016    -0.037      9.71
+   CaCO3           5.334e-06   5.342e-06    -5.273    -5.272     0.001    -14.61
+   CO3-2           2.671e-06   1.885e-06    -5.573    -5.725    -0.151     -3.85
    (CO2)2          2.315e-08   2.319e-08    -7.635    -7.635     0.001     68.87
 Ca            2.502e-03
-   Ca+2            2.392e-03   1.687e-03    -2.621    -2.773    -0.152    -17.98
-   CaHCO3+         1.051e-04   9.649e-05    -3.978    -4.016    -0.037      9.71
-   CaCO3           5.335e-06   5.344e-06    -5.273    -5.272     0.001    -14.61
-   CaOH+           2.747e-09   2.511e-09    -8.561    -8.600    -0.039     (0)  
+   Ca+2            2.391e-03   1.687e-03    -2.621    -2.773    -0.152    -17.98
+   CaHCO3+         1.051e-04   9.647e-05    -3.978    -4.016    -0.037      9.71
+   CaCO3           5.334e-06   5.342e-06    -5.273    -5.272     0.001    -14.61
+   CaOH+           2.746e-09   2.510e-09    -8.561    -8.600    -0.039     (0)  
 H(0)          2.480e-10
    H2              1.240e-10   1.242e-10    -9.907    -9.906     0.001     28.61
-N(-3)         8.292e-06
-   NH4+            8.254e-06   7.515e-06    -5.083    -5.124    -0.041     (0)  
+N(-3)         8.293e-06
+   NH4+            8.255e-06   7.516e-06    -5.083    -5.124    -0.041     (0)  
    NH3             3.835e-08   3.841e-08    -7.416    -7.416     0.001     (0)  
 N(0)          1.416e-07
    N2              7.081e-08   7.093e-08    -7.150    -7.149     0.001     29.29
@@ -2099,7 +2114,7 @@ Total pressure:  0.07      atmospheres          (Peng-Robinson calculation)
                                             ----------------------------------
 Component         log P           P    phi     Initial       Final       Delta
 
-CH4(g)            -2.66   2.212e-03  1.000   2.675e-22   2.097e-03   2.097e-03
+CH4(g)            -2.66   2.212e-03  1.000   2.657e-22   2.097e-03   2.097e-03
 CO2(g)            -1.47   3.352e-02  1.000   2.997e-02   3.179e-02   1.823e-03
 H2O(g)            -1.50   3.144e-02  0.999   2.977e-02   2.982e-02   4.426e-05
 N2(g)             -3.85   1.418e-04  1.000   0.000e+00   1.345e-04   1.345e-04
@@ -2116,48 +2131,49 @@ N2(g)             -3.85   1.418e-04  1.000   0.000e+00   1.345e-04   1.345e-04
 
                                        pH  =   6.947      Charge balance
                                        pe  =  -3.584      Adjusted to redox equilibrium
-      Specific Conductance (�S/cm,  25�C)  = 444
-                          Density (g/cm�)  =   0.99734
+      Specific Conductance (µS/cm,  25°C)  = 453
+                          Density (g/cm³)  =   0.99734
                                Volume (L)  =   1.00308
+                        Viscosity (mPa s)  =   0.89255
                         Activity of water  =   1.000
                  Ionic strength (mol/kgw)  =   7.293e-03
                        Mass of water (kg)  =   1.000e+00
-                 Total alkalinity (eq/kg)  =   5.015e-03
+                 Total alkalinity (eq/kg)  =   5.014e-03
                        Total CO2 (mol/kg)  =   6.145e-03
-                         Temperature (�C)  =  25.00
+                         Temperature (°C)  =  25.00
                            Pressure (atm)  =  0.07
                   Electrical balance (eq)  =  -1.216e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  29
+                               Iterations  =  30
                                   Total H  = 1.110128e+02
                                   Total O  = 5.552117e+01
 
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm�/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
    H+              1.225e-07   1.131e-07    -6.912    -6.947    -0.035      0.00
-   OH-             9.808e-08   8.951e-08    -7.008    -7.048    -0.040     -4.05
+   OH-             9.806e-08   8.951e-08    -7.008    -7.048    -0.040     -4.05
    H2O             5.551e+01   9.999e-01     1.744    -0.000     0.000     18.07
 C(-4)         3.485e-06
    CH4             3.485e-06   3.491e-06    -5.458    -5.457     0.001     35.45
 C(4)          6.145e-03
-   HCO3-           4.894e-03   4.486e-03    -2.310    -2.348    -0.038     24.75
-   CO2             1.138e-03   1.140e-03    -2.944    -2.943     0.001     34.43
-   CaHCO3+         1.052e-04   9.654e-05    -3.978    -4.015    -0.037      9.71
-   CaCO3           5.264e-06   5.273e-06    -5.279    -5.278     0.001    -14.61
-   CO3-2           2.636e-06   1.861e-06    -5.579    -5.730    -0.151     -5.08
+   HCO3-           4.893e-03   4.485e-03    -2.310    -2.348    -0.038     24.63
+   CO2             1.139e-03   1.140e-03    -2.943    -2.943     0.000     34.43
+   CaHCO3+         1.052e-04   9.652e-05    -3.978    -4.015    -0.037      9.71
+   CaCO3           5.262e-06   5.271e-06    -5.279    -5.278     0.001    -14.61
+   CO3-2           2.636e-06   1.860e-06    -5.579    -5.730    -0.151     -3.85
    (CO2)2          2.383e-08   2.387e-08    -7.623    -7.622     0.001     68.87
 Ca            2.502e-03
-   Ca+2            2.392e-03   1.687e-03    -2.621    -2.773    -0.152    -17.98
-   CaHCO3+         1.052e-04   9.654e-05    -3.978    -4.015    -0.037      9.71
-   CaCO3           5.264e-06   5.273e-06    -5.279    -5.278     0.001    -14.61
-   CaOH+           2.709e-09   2.476e-09    -8.567    -8.606    -0.039     (0)  
+   Ca+2            2.391e-03   1.687e-03    -2.621    -2.773    -0.152    -17.98
+   CaHCO3+         1.052e-04   9.652e-05    -3.978    -4.015    -0.037      9.71
+   CaCO3           5.262e-06   5.271e-06    -5.279    -5.278     0.001    -14.61
+   CaOH+           2.708e-09   2.475e-09    -8.567    -8.606    -0.039     (0)  
 H(0)          2.656e-10
    H2              1.328e-10   1.330e-10    -9.877    -9.876     0.001     28.61
 N(-3)         1.076e-05
-   NH4+            1.071e-05   9.755e-06    -4.970    -5.011    -0.041     (0)  
+   NH4+            1.071e-05   9.756e-06    -4.970    -5.011    -0.041     (0)  
    NH3             4.909e-08   4.917e-08    -7.309    -7.308     0.001     (0)  
 N(0)          1.890e-07
    N2              9.452e-08   9.468e-08    -7.024    -7.024     0.001     29.29
@@ -2218,7 +2234,7 @@ Total pressure:  0.07      atmospheres          (Peng-Robinson calculation)
                                             ----------------------------------
 Component         log P           P    phi     Initial       Final       Delta
 
-CH4(g)            -2.35   4.424e-03  1.000   2.675e-22   4.195e-03   4.195e-03
+CH4(g)            -2.35   4.424e-03  1.000   2.657e-22   4.195e-03   4.195e-03
 CO2(g)            -1.45   3.544e-02  1.000   2.997e-02   3.361e-02   3.647e-03
 H2O(g)            -1.50   3.144e-02  0.999   2.977e-02   2.982e-02   4.546e-05
 N2(g)             -3.55   2.843e-04  1.000   0.000e+00   2.696e-04   2.696e-04
@@ -2227,7 +2243,7 @@ N2(g)             -3.55   2.843e-04  1.000   0.000e+00   2.696e-04   2.696e-04
 
 	Elements           Molality       Moles
 
-	C                 6.228e-03   6.227e-03
+	C                 6.228e-03   6.228e-03
 	Ca                2.502e-03   2.502e-03
 	N                 2.079e-05   2.079e-05
 
@@ -2235,47 +2251,48 @@ N2(g)             -3.55   2.843e-04  1.000   0.000e+00   2.696e-04   2.696e-04
 
                                        pH  =   6.923      Charge balance
                                        pe  =  -3.595      Adjusted to redox equilibrium
-      Specific Conductance (�S/cm,  25�C)  = 445
-                          Density (g/cm�)  =   0.99734
+      Specific Conductance (µS/cm,  25°C)  = 454
+                          Density (g/cm³)  =   0.99734
                                Volume (L)  =   1.00309
+                        Viscosity (mPa s)  =   0.89255
                         Activity of water  =   1.000
-                 Ionic strength (mol/kgw)  =   7.303e-03
+                 Ionic strength (mol/kgw)  =   7.302e-03
                        Mass of water (kg)  =   1.000e+00
                  Total alkalinity (eq/kg)  =   5.024e-03
                        Total CO2 (mol/kg)  =   6.221e-03
-                         Temperature (�C)  =  25.00
+                         Temperature (°C)  =  25.00
                            Pressure (atm)  =  0.07
                   Electrical balance (eq)  =  -1.216e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  28
+                               Iterations  =  29
                                   Total H  = 1.110132e+02
                                   Total O  = 5.552152e+01
 
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm�/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
-   H+              1.292e-07   1.193e-07    -6.889    -6.923    -0.035      0.00
-   OH-             9.295e-08   8.483e-08    -7.032    -7.071    -0.040     -4.05
+   H+              1.293e-07   1.193e-07    -6.889    -6.923    -0.035      0.00
+   OH-             9.294e-08   8.483e-08    -7.032    -7.071    -0.040     -4.05
    H2O             5.551e+01   9.999e-01     1.744    -0.000     0.000     18.07
 C(-4)         6.970e-06
    CH4             6.970e-06   6.982e-06    -5.157    -5.156     0.001     35.45
 C(4)          6.221e-03
-   HCO3-           4.904e-03   4.495e-03    -2.309    -2.347    -0.038     24.75
-   CO2             1.204e-03   1.206e-03    -2.919    -2.919     0.001     34.43
-   CaHCO3+         1.054e-04   9.672e-05    -3.977    -4.014    -0.037      9.71
-   CaCO3           4.998e-06   5.006e-06    -5.301    -5.300     0.001    -14.61
-   CO3-2           2.504e-06   1.767e-06    -5.601    -5.753    -0.151     -5.07
+   HCO3-           4.903e-03   4.494e-03    -2.309    -2.347    -0.038     24.63
+   CO2             1.204e-03   1.206e-03    -2.919    -2.919     0.000     34.43
+   CaHCO3+         1.054e-04   9.670e-05    -3.977    -4.015    -0.037      9.71
+   CaCO3           4.996e-06   5.005e-06    -5.301    -5.301     0.001    -14.61
+   CO3-2           2.503e-06   1.767e-06    -5.601    -5.753    -0.151     -3.85
    (CO2)2          2.664e-08   2.668e-08    -7.574    -7.574     0.001     68.87
 Ca            2.502e-03
-   Ca+2            2.392e-03   1.687e-03    -2.621    -2.773    -0.152    -17.98
-   CaHCO3+         1.054e-04   9.672e-05    -3.977    -4.014    -0.037      9.71
-   CaCO3           4.998e-06   5.006e-06    -5.301    -5.300     0.001    -14.61
-   CaOH+           2.567e-09   2.346e-09    -8.591    -8.630    -0.039     (0)  
+   Ca+2            2.391e-03   1.686e-03    -2.621    -2.773    -0.152    -17.98
+   CaHCO3+         1.054e-04   9.670e-05    -3.977    -4.015    -0.037      9.71
+   CaCO3           4.996e-06   5.005e-06    -5.301    -5.301     0.001    -14.61
+   CaOH+           2.566e-09   2.346e-09    -8.591    -8.630    -0.039     (0)  
 H(0)          3.114e-10
    H2              1.557e-10   1.560e-10    -9.808    -9.807     0.001     28.61
-N(-3)         2.041e-05
+N(-3)         2.042e-05
    NH4+            2.033e-05   1.851e-05    -4.692    -4.733    -0.041     (0)  
    NH3             8.826e-08   8.841e-08    -7.054    -7.054     0.001     (0)  
 N(0)          3.788e-07
@@ -2306,13 +2323,6 @@ O(0)          0.000e+00
 
 Reaction step 6.
 
-WARNING: Numerical method failed, switching to numerical derivatives.
-WARNING: Maximum iterations exceeded, 100
-
-WARNING: Numerical method failed with this set of convergence parameters.
-
-WARNING: Trying smaller step size, pe step size 10, 5 ... 
-
 Using solution 1.	Solution after simulation 1.
 Using gas phase 1.	Gas phase after simulation 3.
 Using reaction 1.	
@@ -2344,8 +2354,8 @@ Total pressure:  0.08      atmospheres          (Peng-Robinson calculation)
                                             ----------------------------------
 Component         log P           P    phi     Initial       Final       Delta
 
-CH4(g)            -2.05   8.848e-03  1.000   2.675e-22   8.391e-03   8.391e-03
-CO2(g)            -1.41   3.929e-02  1.000   2.997e-02   3.726e-02   7.294e-03
+CH4(g)            -2.05   8.848e-03  1.000   2.657e-22   8.391e-03   8.391e-03
+CO2(g)            -1.41   3.929e-02  1.000   2.997e-02   3.726e-02   7.293e-03
 H2O(g)            -1.50   3.145e-02  0.999   2.977e-02   2.982e-02   4.786e-05
 N2(g)             -3.24   5.691e-04  1.000   0.000e+00   5.397e-04   5.397e-04
 
@@ -2355,53 +2365,54 @@ N2(g)             -3.24   5.691e-04  1.000   0.000e+00   5.397e-04   5.397e-04
 
 	C                 6.385e-03   6.385e-03
 	Ca                2.502e-03   2.502e-03
-	N                 4.053e-05   4.053e-05
+	N                 4.054e-05   4.053e-05
 
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.880      Charge balance
                                        pe  =  -3.584      Adjusted to redox equilibrium
-      Specific Conductance (�S/cm,  25�C)  = 445
-                          Density (g/cm�)  =   0.99734
+      Specific Conductance (µS/cm,  25°C)  = 455
+                          Density (g/cm³)  =   0.99734
                                Volume (L)  =   1.00310
+                        Viscosity (mPa s)  =   0.89256
                         Activity of water  =   1.000
-                 Ionic strength (mol/kgw)  =   7.323e-03
+                 Ionic strength (mol/kgw)  =   7.322e-03
                        Mass of water (kg)  =   1.000e+00
-                 Total alkalinity (eq/kg)  =   5.044e-03
+                 Total alkalinity (eq/kg)  =   5.043e-03
                        Total CO2 (mol/kg)  =   6.371e-03
-                         Temperature (�C)  =  25.00
+                         Temperature (°C)  =  25.00
                            Pressure (atm)  =  0.08
                   Electrical balance (eq)  =  -1.216e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  27
+                               Iterations  =  26
                                   Total H  = 1.110141e+02
                                   Total O  = 5.552222e+01
 
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm�/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
    H+              1.427e-07   1.317e-07    -6.846    -6.880    -0.035      0.00
-   OH-             8.421e-08   7.685e-08    -7.075    -7.114    -0.040     -4.05
+   OH-             8.420e-08   7.684e-08    -7.075    -7.114    -0.040     -4.05
    H2O             5.551e+01   9.999e-01     1.744    -0.000     0.000     18.07
 C(-4)         1.394e-05
    CH4             1.394e-05   1.396e-05    -4.856    -4.855     0.001     35.45
 C(4)          6.371e-03
-   HCO3-           4.924e-03   4.513e-03    -2.308    -2.346    -0.038     24.75
-   CO2             1.334e-03   1.336e-03    -2.875    -2.874     0.001     34.43
-   CaHCO3+         1.058e-04   9.707e-05    -3.976    -4.013    -0.037      9.71
-   CaCO3           4.544e-06   4.551e-06    -5.343    -5.342     0.001    -14.61
-   CO3-2           2.278e-06   1.607e-06    -5.642    -5.794    -0.152     -5.07
+   HCO3-           4.924e-03   4.512e-03    -2.308    -2.346    -0.038     24.63
+   CO2             1.335e-03   1.336e-03    -2.875    -2.874     0.000     34.43
+   CaHCO3+         1.058e-04   9.705e-05    -3.976    -4.013    -0.037      9.71
+   CaCO3           4.542e-06   4.550e-06    -5.343    -5.342     0.001    -14.61
+   CO3-2           2.278e-06   1.607e-06    -5.642    -5.794    -0.152     -3.85
    (CO2)2          3.273e-08   3.278e-08    -7.485    -7.484     0.001     68.87
 Ca            2.502e-03
-   Ca+2            2.392e-03   1.686e-03    -2.621    -2.773    -0.152    -17.98
-   CaHCO3+         1.058e-04   9.707e-05    -3.976    -4.013    -0.037      9.71
-   CaCO3           4.544e-06   4.551e-06    -5.343    -5.342     0.001    -14.61
+   Ca+2            2.391e-03   1.686e-03    -2.621    -2.773    -0.152    -17.98
+   CaHCO3+         1.058e-04   9.705e-05    -3.976    -4.013    -0.037      9.71
+   CaCO3           4.542e-06   4.550e-06    -5.343    -5.342     0.001    -14.61
    CaOH+           2.324e-09   2.124e-09    -8.634    -8.673    -0.039     (0)  
 H(0)          3.610e-10
    H2              1.805e-10   1.808e-10    -9.744    -9.743     0.001     28.61
-N(-3)         3.977e-05
+N(-3)         3.978e-05
    NH4+            3.962e-05   3.607e-05    -4.402    -4.443    -0.041     (0)  
    NH3             1.558e-07   1.561e-07    -6.807    -6.807     0.001     (0)  
 N(0)          7.584e-07
@@ -2463,7 +2474,7 @@ Total pressure:  0.10      atmospheres          (Peng-Robinson calculation)
                                             ----------------------------------
 Component         log P           P    phi     Initial       Final       Delta
 
-CH4(g)            -1.75   1.769e-02  1.000   2.675e-22   1.678e-02   1.678e-02
+CH4(g)            -1.75   1.769e-02  1.000   2.657e-22   1.678e-02   1.678e-02
 CO2(g)            -1.33   4.698e-02  0.999   2.997e-02   4.455e-02   1.459e-02
 H2O(g)            -1.50   3.145e-02  0.999   2.977e-02   2.983e-02   5.266e-05
 N2(g)             -2.94   1.137e-03  1.000   0.000e+00   1.079e-03   1.079e-03
@@ -2474,53 +2485,54 @@ N2(g)             -2.94   1.137e-03  1.000   0.000e+00   1.079e-03   1.079e-03
 
 	C                 6.702e-03   6.702e-03
 	Ca                2.502e-03   2.502e-03
-	N                 8.234e-05   8.234e-05
+	N                 8.235e-05   8.234e-05
 
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.806      Charge balance
                                        pe  =  -3.538      Adjusted to redox equilibrium
-      Specific Conductance (�S/cm,  25�C)  = 447
-                          Density (g/cm�)  =   0.99735
-                               Volume (L)  =   1.00313
+      Specific Conductance (µS/cm,  25°C)  = 456
+                          Density (g/cm³)  =   0.99735
+                               Volume (L)  =   1.00312
+                        Viscosity (mPa s)  =   0.89257
                         Activity of water  =   1.000
-                 Ionic strength (mol/kgw)  =   7.364e-03
+                 Ionic strength (mol/kgw)  =   7.363e-03
                        Mass of water (kg)  =   1.000e+00
-                 Total alkalinity (eq/kg)  =   5.085e-03
+                 Total alkalinity (eq/kg)  =   5.084e-03
                        Total CO2 (mol/kg)  =   6.674e-03
-                         Temperature (�C)  =  25.00
+                         Temperature (°C)  =  25.00
                            Pressure (atm)  =  0.10
-                  Electrical balance (eq)  =  -1.216e-09
+                  Electrical balance (eq)  =  -1.217e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  27
+                               Iterations  =  26
                                   Total H  = 1.110159e+02
                                   Total O  = 5.552363e+01
 
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm�/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
-   H+              1.692e-07   1.561e-07    -6.772    -6.806    -0.035      0.00
-   OH-             7.104e-08   6.481e-08    -7.148    -7.188    -0.040     -4.05
+   H+              1.692e-07   1.562e-07    -6.772    -6.806    -0.035      0.00
+   OH-             7.103e-08   6.481e-08    -7.149    -7.188    -0.040     -4.05
    H2O             5.551e+01   9.998e-01     1.744    -0.000     0.000     18.07
 C(-4)         2.788e-05
    CH4             2.788e-05   2.792e-05    -4.555    -4.554     0.001     35.45
 C(4)          6.674e-03
-   HCO3-           4.966e-03   4.550e-03    -2.304    -2.342    -0.038     24.75
-   CO2             1.595e-03   1.598e-03    -2.797    -2.797     0.001     34.43
-   CaHCO3+         1.066e-04   9.779e-05    -3.972    -4.010    -0.037      9.71
-   CaCO3           3.861e-06   3.867e-06    -5.413    -5.413     0.001    -14.61
-   CO3-2           1.939e-06   1.367e-06    -5.712    -5.864    -0.152     -5.07
-   (CO2)2          4.678e-08   4.686e-08    -7.330    -7.329     0.001     68.87
+   HCO3-           4.966e-03   4.550e-03    -2.304    -2.342    -0.038     24.63
+   CO2             1.596e-03   1.598e-03    -2.797    -2.797     0.000     34.43
+   CaHCO3+         1.066e-04   9.777e-05    -3.972    -4.010    -0.037      9.71
+   CaCO3           3.860e-06   3.866e-06    -5.413    -5.413     0.001    -14.61
+   CO3-2           1.939e-06   1.366e-06    -5.712    -5.864    -0.152     -3.85
+   (CO2)2          4.678e-08   4.685e-08    -7.330    -7.329     0.001     68.87
 Ca            2.502e-03
-   Ca+2            2.392e-03   1.684e-03    -2.621    -2.774    -0.152    -17.98
-   CaHCO3+         1.066e-04   9.779e-05    -3.972    -4.010    -0.037      9.71
-   CaCO3           3.861e-06   3.867e-06    -5.413    -5.413     0.001    -14.61
+   Ca+2            2.391e-03   1.684e-03    -2.621    -2.774    -0.152    -17.98
+   CaHCO3+         1.066e-04   9.777e-05    -3.972    -4.010    -0.037      9.71
+   CaCO3           3.860e-06   3.866e-06    -5.413    -5.413     0.001    -14.61
    CaOH+           1.959e-09   1.790e-09    -8.708    -8.747    -0.039     (0)  
 H(0)          4.105e-10
    H2              2.052e-10   2.056e-10    -9.688    -9.687     0.001     28.61
-N(-3)         8.082e-05
+N(-3)         8.083e-05
    NH4+            8.056e-05   7.332e-05    -4.094    -4.135    -0.041     (0)  
    NH3             2.671e-07   2.676e-07    -6.573    -6.573     0.001     (0)  
 N(0)          1.516e-06
@@ -2582,7 +2594,7 @@ Total pressure:  0.13      atmospheres          (Peng-Robinson calculation)
                                             ----------------------------------
 Component         log P           P    phi     Initial       Final       Delta
 
-CH4(g)            -1.45   3.538e-02  1.000   2.675e-22   3.356e-02   3.356e-02
+CH4(g)            -1.45   3.538e-02  1.000   2.657e-22   3.356e-02   3.356e-02
 CO2(g)            -1.21   6.234e-02  0.999   2.997e-02   5.913e-02   2.917e-02
 H2O(g)            -1.50   3.146e-02  0.999   2.977e-02   2.984e-02   6.224e-05
 N2(g)             -2.64   2.269e-03  1.000   0.000e+00   2.152e-03   2.152e-03
@@ -2599,48 +2611,49 @@ N2(g)             -2.64   2.269e-03  1.000   0.000e+00   2.152e-03   2.152e-03
 
                                        pH  =   6.692      Charge balance
                                        pe  =  -3.445      Adjusted to redox equilibrium
-      Specific Conductance (�S/cm,  25�C)  = 451
-                          Density (g/cm�)  =   0.99736
+      Specific Conductance (µS/cm,  25°C)  = 460
+                          Density (g/cm³)  =   0.99736
                                Volume (L)  =   1.00317
+                        Viscosity (mPa s)  =   0.89259
                         Activity of water  =   1.000
-                 Ionic strength (mol/kgw)  =   7.455e-03
+                 Ionic strength (mol/kgw)  =   7.454e-03
                        Mass of water (kg)  =   1.000e+00
                  Total alkalinity (eq/kg)  =   5.177e-03
-                       Total CO2 (mol/kg)  =   7.289e-03
-                         Temperature (�C)  =  25.00
+                       Total CO2 (mol/kg)  =   7.290e-03
+                         Temperature (°C)  =  25.00
                            Pressure (atm)  =  0.13
-                  Electrical balance (eq)  =  -1.216e-09
+                  Electrical balance (eq)  =  -1.217e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  30
+                               Iterations  =  28
                                   Total H  = 1.110195e+02
-                                  Total O  = 5.552646e+01
+                                  Total O  = 5.552647e+01
 
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm�/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
-   H+              2.206e-07   2.034e-07    -6.656    -6.692    -0.035      0.00
-   OH-             5.455e-08   4.974e-08    -7.263    -7.303    -0.040     -4.05
+   H+              2.206e-07   2.035e-07    -6.656    -6.692    -0.035      0.00
+   OH-             5.454e-08   4.974e-08    -7.263    -7.303    -0.040     -4.05
    H2O             5.551e+01   9.998e-01     1.744    -0.000     0.000     18.07
 C(-4)         5.573e-05
    CH4             5.573e-05   5.583e-05    -4.254    -4.253     0.001     35.45
-C(4)          7.289e-03
-   HCO3-           5.060e-03   4.634e-03    -2.296    -2.334    -0.038     24.75
-   CO2             2.116e-03   2.120e-03    -2.674    -2.674     0.001     34.43
-   CaHCO3+         1.083e-04   9.935e-05    -3.965    -4.003    -0.038      9.71
-   CaCO3           3.010e-06   3.015e-06    -5.521    -5.521     0.001    -14.61
-   CO3-2           1.518e-06   1.068e-06    -5.819    -5.971    -0.153     -5.07
-   (CO2)2          8.235e-08   8.249e-08    -7.084    -7.084     0.001     68.87
+C(4)          7.290e-03
+   HCO3-           5.059e-03   4.633e-03    -2.296    -2.334    -0.038     24.63
+   CO2             2.117e-03   2.120e-03    -2.674    -2.674     0.000     34.43
+   CaHCO3+         1.083e-04   9.933e-05    -3.965    -4.003    -0.038      9.71
+   CaCO3           3.009e-06   3.015e-06    -5.522    -5.521     0.001    -14.61
+   CO3-2           1.518e-06   1.068e-06    -5.819    -5.971    -0.153     -3.85
+   (CO2)2          8.234e-08   8.249e-08    -7.084    -7.084     0.001     68.87
 Ca            2.502e-03
-   Ca+2            2.391e-03   1.681e-03    -2.622    -2.775    -0.153    -17.97
-   CaHCO3+         1.083e-04   9.935e-05    -3.965    -4.003    -0.038      9.71
-   CaCO3           3.010e-06   3.015e-06    -5.521    -5.521     0.001    -14.61
-   CaOH+           1.501e-09   1.371e-09    -8.824    -8.863    -0.039     (0)  
+   Ca+2            2.390e-03   1.680e-03    -2.622    -2.775    -0.153    -17.97
+   CaHCO3+         1.083e-04   9.933e-05    -3.965    -4.003    -0.038      9.71
+   CaCO3           3.009e-06   3.015e-06    -5.522    -5.521     0.001    -14.61
+   CaOH+           1.501e-09   1.370e-09    -8.824    -8.863    -0.039     (0)  
 H(0)          4.548e-10
    H2              2.274e-10   2.278e-10    -9.643    -9.642     0.001     28.61
 N(-3)         1.734e-04
-   NH4+            1.730e-04   1.573e-04    -3.762    -3.803    -0.041     (0)  
+   NH4+            1.730e-04   1.574e-04    -3.762    -3.803    -0.041     (0)  
    NH3             4.400e-07   4.407e-07    -6.357    -6.356     0.001     (0)  
 N(0)          3.023e-06
    N2              1.511e-06   1.514e-06    -5.821    -5.820     0.001     29.29
@@ -2701,7 +2714,7 @@ Total pressure:  0.20      atmospheres          (Peng-Robinson calculation)
                                             ----------------------------------
 Component         log P           P    phi     Initial       Final       Delta
 
-CH4(g)            -1.16   6.907e-02  1.000   2.675e-22   6.553e-02   6.553e-02
+CH4(g)            -1.16   6.907e-02  1.000   2.657e-22   6.553e-02   6.553e-02
 CO2(g)            -1.04   9.161e-02  0.999   2.997e-02   8.691e-02   5.694e-02
 H2O(g)            -1.50   3.147e-02  0.998   2.977e-02   2.986e-02   8.047e-05
 N2(g)             -2.36   4.408e-03  1.000   0.000e+00   4.182e-03   4.182e-03
@@ -2710,55 +2723,56 @@ N2(g)             -2.36   4.408e-03  1.000   0.000e+00   4.182e-03   4.182e-03
 
 	Elements           Molality       Moles
 
-	C                 8.597e-03   8.598e-03
-	Ca                2.502e-03   2.502e-03
-	N                 3.860e-04   3.860e-04
+	C                 8.599e-03   8.599e-03
+	Ca                2.501e-03   2.502e-03
+	N                 3.861e-04   3.861e-04
 
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.541      Charge balance
                                        pe  =  -3.311      Adjusted to redox equilibrium
-      Specific Conductance (�S/cm,  25�C)  = 458
-                          Density (g/cm�)  =   0.99738
+      Specific Conductance (µS/cm,  25°C)  = 468
+                          Density (g/cm³)  =   0.99738
                                Volume (L)  =   1.00326
+                        Viscosity (mPa s)  =   0.89263
                         Activity of water  =   1.000
                  Ionic strength (mol/kgw)  =   7.655e-03
                        Mass of water (kg)  =   1.000e+00
-                 Total alkalinity (eq/kg)  =   5.384e-03
-                       Total CO2 (mol/kg)  =   8.489e-03
-                         Temperature (�C)  =  25.00
+                 Total alkalinity (eq/kg)  =   5.383e-03
+                       Total CO2 (mol/kg)  =   8.490e-03
+                         Temperature (°C)  =  25.00
                            Pressure (atm)  =  0.20
-                  Electrical balance (eq)  =  -1.216e-09
+                  Electrical balance (eq)  =  -1.217e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  33
+                               Iterations  =  28
                                   Total H  = 1.110264e+02
-                                  Total O  = 5.553189e+01
+                                  Total O  = 5.553190e+01
 
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm�/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
-   H+              3.119e-07   2.875e-07    -6.506    -6.541    -0.035      0.00
+   H+              3.120e-07   2.875e-07    -6.506    -6.541    -0.035      0.00
    OH-             3.864e-08   3.520e-08    -7.413    -7.453    -0.041     -4.05
    H2O             5.551e+01   9.998e-01     1.744    -0.000     0.000     18.07
 C(-4)         1.088e-04
    CH4             1.088e-04   1.090e-04    -3.963    -3.963     0.001     35.45
-C(4)          8.489e-03
-   HCO3-           5.265e-03   4.816e-03    -2.279    -2.317    -0.039     24.75
-   CO2             3.108e-03   3.114e-03    -2.507    -2.507     0.001     34.43
+C(4)          8.490e-03
+   HCO3-           5.264e-03   4.816e-03    -2.279    -2.317    -0.039     24.63
+   CO2             3.110e-03   3.114e-03    -2.507    -2.507     0.001     34.43
    CaHCO3+         1.121e-04   1.027e-04    -3.950    -3.988    -0.038      9.71
    CaCO3           2.202e-06   2.206e-06    -5.657    -5.656     0.001    -14.60
-   CO3-2           1.121e-06   7.857e-07    -5.950    -6.105    -0.155     -5.07
+   CO3-2           1.121e-06   7.856e-07    -5.950    -6.105    -0.155     -3.84
    (CO2)2          1.777e-07   1.780e-07    -6.750    -6.750     0.001     68.87
-Ca            2.502e-03
-   Ca+2            2.387e-03   1.672e-03    -2.622    -2.777    -0.155    -17.97
+Ca            2.501e-03
+   Ca+2            2.387e-03   1.671e-03    -2.622    -2.777    -0.155    -17.97
    CaHCO3+         1.121e-04   1.027e-04    -3.950    -3.988    -0.038      9.71
    CaCO3           2.202e-06   2.206e-06    -5.657    -5.656     0.001    -14.60
-   CaOH+           1.058e-09   9.648e-10    -8.976    -9.016    -0.040     (0)  
+   CaOH+           1.057e-09   9.646e-10    -8.976    -9.016    -0.040     (0)  
 H(0)          4.883e-10
    H2              2.441e-10   2.446e-10    -9.612    -9.612     0.001     28.61
-N(-3)         3.801e-04
+N(-3)         3.802e-04
    NH4+            3.795e-04   3.448e-04    -3.421    -3.462    -0.042     (0)  
    NH3             6.822e-07   6.834e-07    -6.166    -6.165     0.001     (0)  
 N(0)          5.874e-06
@@ -2820,7 +2834,7 @@ Total pressure:  0.33      atmospheres          (Peng-Robinson calculation)
                                             ----------------------------------
 Component         log P           P    phi     Initial       Final       Delta
 
-CH4(g)            -0.86   1.380e-01  0.999   2.675e-22   1.310e-01   1.310e-01
+CH4(g)            -0.86   1.380e-01  0.999   2.657e-22   1.310e-01   1.310e-01
 CO2(g)            -0.82   1.515e-01  0.998   2.997e-02   1.438e-01   1.138e-01
 H2O(g)            -1.50   3.150e-02  0.997   2.977e-02   2.989e-02   1.178e-04
 N2(g)             -2.06   8.752e-03  1.000   0.000e+00   8.307e-03   8.307e-03
@@ -2830,55 +2844,56 @@ N2(g)             -2.06   8.752e-03  1.000   0.000e+00   8.307e-03   8.307e-03
 	Elements           Molality       Moles
 
 	C                 1.123e-02   1.123e-02
-	Ca                2.502e-03   2.502e-03
-	N                 8.856e-04   8.858e-04
+	Ca                2.501e-03   2.502e-03
+	N                 8.857e-04   8.858e-04
 
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.361      Charge balance
                                        pe  =  -3.140      Adjusted to redox equilibrium
-      Specific Conductance (�S/cm,  25�C)  = 477
-                          Density (g/cm�)  =   0.99743
+      Specific Conductance (µS/cm,  25°C)  = 488
+                          Density (g/cm³)  =   0.99743
                                Volume (L)  =   1.00344
+                        Viscosity (mPa s)  =   0.89274
                         Activity of water  =   1.000
                  Ionic strength (mol/kgw)  =   8.132e-03
                        Mass of water (kg)  =   1.000e+00
-                 Total alkalinity (eq/kg)  =   5.877e-03
+                 Total alkalinity (eq/kg)  =   5.876e-03
                        Total CO2 (mol/kg)  =   1.101e-02
-                         Temperature (�C)  =  25.00
+                         Temperature (°C)  =  25.00
                            Pressure (atm)  =  0.33
                   Electrical balance (eq)  =  -1.216e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  31
+                               Iterations  =  29
                                   Total H  = 1.110406e+02
                                   Total O  = 5.554310e+01
 
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm�/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
-   H+              4.739e-07   4.359e-07    -6.324    -6.361    -0.036      0.00
+   H+              4.740e-07   4.359e-07    -6.324    -6.361    -0.036      0.00
    OH-             2.555e-08   2.321e-08    -7.593    -7.634    -0.042     -4.05
    H2O             5.551e+01   9.998e-01     1.744    -0.000     0.000     18.07
 C(-4)         2.173e-04
    CH4             2.173e-04   2.177e-04    -3.663    -3.662     0.001     35.45
 C(4)          1.101e-02
-   HCO3-           5.751e-03   5.249e-03    -2.240    -2.280    -0.040     24.75
-   CO2             5.136e-03   5.146e-03    -2.289    -2.289     0.001     34.43
+   HCO3-           5.750e-03   5.249e-03    -2.240    -2.280    -0.040     24.63
+   CO2             5.139e-03   5.146e-03    -2.289    -2.289     0.001     34.43
    CaHCO3+         1.209e-04   1.105e-04    -3.918    -3.957    -0.039      9.72
    CaCO3           1.562e-06   1.565e-06    -5.806    -5.805     0.001    -14.60
-   CO3-2           8.136e-07   5.647e-07    -6.090    -6.248    -0.159     -5.05
+   CO3-2           8.135e-07   5.646e-07    -6.090    -6.248    -0.159     -3.83
    (CO2)2          4.851e-07   4.860e-07    -6.314    -6.313     0.001     68.87
-Ca            2.502e-03
-   Ca+2            2.379e-03   1.650e-03    -2.624    -2.782    -0.159    -17.96
+Ca            2.501e-03
+   Ca+2            2.379e-03   1.650e-03    -2.624    -2.783    -0.159    -17.96
    CaHCO3+         1.209e-04   1.105e-04    -3.918    -3.957    -0.039      9.72
    CaCO3           1.562e-06   1.565e-06    -5.806    -5.805     0.001    -14.60
-   CaOH+           6.902e-10   6.281e-10    -9.161    -9.202    -0.041     (0)  
+   CaOH+           6.900e-10   6.280e-10    -9.161    -9.202    -0.041     (0)  
 H(0)          5.119e-10
    H2              2.560e-10   2.564e-10    -9.592    -9.591     0.001     28.61
 N(-3)         8.740e-04
-   NH4+            8.729e-04   7.910e-04    -3.059    -3.102    -0.043     (0)  
+   NH4+            8.730e-04   7.910e-04    -3.059    -3.102    -0.043     (0)  
    NH3             1.032e-06   1.034e-06    -5.986    -5.985     0.001     (0)  
 N(0)          1.166e-05
    N2              5.831e-06   5.842e-06    -5.234    -5.233     0.001     29.29
@@ -2939,7 +2954,7 @@ Total pressure:  0.60      atmospheres          (Peng-Robinson calculation)
                                             ----------------------------------
 Component         log P           P    phi     Initial       Final       Delta
 
-CH4(g)            -0.56   2.757e-01  0.999   2.675e-22   2.620e-01   2.620e-01
+CH4(g)            -0.56   2.757e-01  0.999   2.657e-22   2.620e-01   2.620e-01
 CO2(g)            -0.57   2.711e-01  0.997   2.997e-02   2.575e-01   2.275e-01
 H2O(g)            -1.50   3.154e-02  0.996   2.977e-02   2.997e-02   1.923e-04
 N2(g)             -1.76   1.738e-02  1.000   0.000e+00   1.651e-02   1.651e-02
@@ -2948,7 +2963,7 @@ N2(g)             -1.76   1.738e-02  1.000   0.000e+00   1.651e-02   1.651e-02
 
 	Elements           Molality       Moles
 
-	C                 1.657e-02   1.657e-02
+	C                 1.657e-02   1.658e-02
 	Ca                2.501e-03   2.502e-03
 	N                 1.979e-03   1.979e-03
 
@@ -2956,47 +2971,48 @@ N2(g)             -1.76   1.738e-02  1.000   0.000e+00   1.651e-02   1.651e-02
 
                                        pH  =   6.180      Charge balance
                                        pe  =  -2.966      Adjusted to redox equilibrium
-      Specific Conductance (�S/cm,  25�C)  = 517
-                          Density (g/cm�)  =   0.99754
+      Specific Conductance (µS/cm,  25°C)  = 531
+                          Density (g/cm³)  =   0.99754
                                Volume (L)  =   1.00381
+                        Viscosity (mPa s)  =   0.89296
                         Activity of water  =   1.000
-                 Ionic strength (mol/kgw)  =   9.176e-03
+                 Ionic strength (mol/kgw)  =   9.175e-03
                        Mass of water (kg)  =   1.000e+00
                  Total alkalinity (eq/kg)  =   6.957e-03
-                       Total CO2 (mol/kg)  =   1.613e-02
-                         Temperature (�C)  =  25.00
+                       Total CO2 (mol/kg)  =   1.614e-02
+                         Temperature (°C)  =  25.00
                            Pressure (atm)  =  0.60
                   Electrical balance (eq)  =  -1.217e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  32
+                               Iterations  =  31
                                   Total H  = 1.110692e+02
-                                  Total O  = 5.556559e+01
+                                  Total O  = 5.556560e+01
 
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm�/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
    H+              7.210e-07   6.605e-07    -6.142    -6.180    -0.038      0.00
    OH-             1.695e-08   1.532e-08    -7.771    -7.815    -0.044     -4.04
    H2O             5.551e+01   9.996e-01     1.744    -0.000     0.000     18.07
 C(-4)         4.337e-04
    CH4             4.337e-04   4.346e-04    -3.363    -3.362     0.001     35.45
-C(4)          1.613e-02
-   CO2             9.174e-03   9.193e-03    -2.037    -2.037     0.001     34.43
-   HCO3-           6.814e-03   6.189e-03    -2.167    -2.208    -0.042     24.76
-   CaHCO3+         1.394e-04   1.268e-04    -3.856    -3.897    -0.041      9.72
+C(4)          1.614e-02
+   CO2             9.180e-03   9.193e-03    -2.037    -2.037     0.001     34.43
+   HCO3-           6.813e-03   6.189e-03    -2.167    -2.208    -0.042     24.64
+   CaHCO3+         1.393e-04   1.268e-04    -3.856    -3.897    -0.041      9.72
    (CO2)2          1.548e-06   1.551e-06    -5.810    -5.809     0.001     68.87
    CaCO3           1.183e-06   1.185e-06    -5.927    -5.926     0.001    -14.60
-   CO3-2           6.456e-07   4.395e-07    -6.190    -6.357    -0.167     -5.03
+   CO3-2           6.455e-07   4.394e-07    -6.190    -6.357    -0.167     -3.80
 Ca            2.501e-03
-   Ca+2            2.360e-03   1.606e-03    -2.627    -2.794    -0.167    -17.94
-   CaHCO3+         1.394e-04   1.268e-04    -3.856    -3.897    -0.041      9.72
+   Ca+2            2.360e-03   1.605e-03    -2.627    -2.794    -0.167    -17.94
+   CaHCO3+         1.393e-04   1.268e-04    -3.856    -3.897    -0.041      9.72
    CaCO3           1.183e-06   1.185e-06    -5.927    -5.926     0.001    -14.60
-   CaOH+           4.455e-10   4.033e-10    -9.351    -9.394    -0.043     (0)  
+   CaOH+           4.454e-10   4.033e-10    -9.351    -9.394    -0.043     (0)  
 H(0)          5.262e-10
    H2              2.631e-10   2.636e-10    -9.580    -9.579     0.001     28.61
-N(-3)         1.955e-03
+N(-3)         1.956e-03
    NH4+            1.954e-03   1.760e-03    -2.709    -2.754    -0.045     (0)  
    NH3             1.516e-06   1.519e-06    -5.819    -5.818     0.001     (0)  
 N(0)          2.315e-05
@@ -3058,7 +3074,7 @@ Total pressure:  1.13      atmospheres          (Peng-Robinson calculation)
                                             ----------------------------------
 Component         log P           P    phi     Initial       Final       Delta
 
-CH4(g)            -0.26   5.504e-01  0.998   2.675e-22   5.238e-01   5.238e-01
+CH4(g)            -0.26   5.504e-01  0.998   2.657e-22   5.238e-01   5.238e-01
 CO2(g)            -0.29   5.096e-01  0.994   2.997e-02   4.850e-01   4.550e-01
 H2O(g)            -1.50   3.165e-02  0.992   2.977e-02   3.012e-02   3.446e-04
 N2(g)             -1.46   3.459e-02  1.001   0.000e+00   3.292e-02   3.292e-02
@@ -3067,7 +3083,7 @@ N2(g)             -1.46   3.459e-02  1.001   0.000e+00   3.292e-02   3.292e-02
 
 	Elements           Molality       Moles
 
-	C                 2.717e-02   2.719e-02
+	C                 2.718e-02   2.721e-02
 	Ca                2.500e-03   2.502e-03
 	N                 4.158e-03   4.161e-03
 
@@ -3075,43 +3091,44 @@ N2(g)             -1.46   3.459e-02  1.001   0.000e+00   3.292e-02   3.292e-02
 
                                        pH  =   6.021      Charge balance
                                        pe  =  -2.810      Adjusted to redox equilibrium
-      Specific Conductance (�S/cm,  25�C)  = 596
-                          Density (g/cm�)  =   0.99775
+      Specific Conductance (µS/cm,  25°C)  = 616
+                          Density (g/cm³)  =   0.99775
                                Volume (L)  =   1.00453
+                        Viscosity (mPa s)  =   0.89341
                         Activity of water  =   0.999
                  Ionic strength (mol/kgw)  =   1.126e-02
                        Mass of water (kg)  =   1.001e+00
-                 Total alkalinity (eq/kg)  =   9.112e-03
-                       Total CO2 (mol/kg)  =   2.631e-02
-                         Temperature (�C)  =  25.00
+                 Total alkalinity (eq/kg)  =   9.111e-03
+                       Total CO2 (mol/kg)  =   2.632e-02
+                         Temperature (°C)  =  25.00
                            Pressure (atm)  =  1.13
-                  Electrical balance (eq)  =  -1.202e-09
+                  Electrical balance (eq)  =  -1.204e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  34
+                               Iterations  =  32
                                   Total H  = 1.111264e+02
-                                  Total O  = 5.561044e+01
+                                  Total O  = 5.561047e+01
 
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm�/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
    H+              1.047e-06   9.523e-07    -5.980    -6.021    -0.041      0.00
    OH-             1.187e-08   1.062e-08    -7.925    -7.974    -0.048     -4.03
    H2O             5.551e+01   9.994e-01     1.744    -0.000     0.000     18.07
 C(-4)         8.642e-04
    CH4             8.642e-04   8.664e-04    -3.063    -3.062     0.001     35.46
-C(4)          2.631e-02
-   CO2             1.719e-02   1.723e-02    -1.765    -1.764     0.001     34.43
-   HCO3-           8.934e-03   8.044e-03    -2.049    -2.095    -0.046     24.78
-   CaHCO3+         1.738e-04   1.568e-04    -3.760    -3.805    -0.045      9.73
-   (CO2)2          5.436e-06   5.450e-06    -5.265    -5.264     0.001     68.87
-   CaCO3           1.014e-06   1.017e-06    -5.994    -5.993     0.001    -14.60
-   CO3-2           6.027e-07   3.962e-07    -6.220    -6.402    -0.182     -4.99
+C(4)          2.632e-02
+   CO2             1.720e-02   1.723e-02    -1.764    -1.764     0.001     34.43
+   HCO3-           8.933e-03   8.044e-03    -2.049    -2.095    -0.046     24.66
+   CaHCO3+         1.738e-04   1.567e-04    -3.760    -3.805    -0.045      9.73
+   (CO2)2          5.435e-06   5.449e-06    -5.265    -5.264     0.001     68.87
+   CaCO3           1.014e-06   1.016e-06    -5.994    -5.993     0.001    -14.60
+   CO3-2           6.027e-07   3.962e-07    -6.220    -6.402    -0.182     -3.75
 Ca            2.500e-03
    Ca+2            2.325e-03   1.527e-03    -2.634    -2.816    -0.182    -17.91
-   CaHCO3+         1.738e-04   1.568e-04    -3.760    -3.805    -0.045      9.73
-   CaCO3           1.014e-06   1.017e-06    -5.994    -5.993     0.001    -14.60
+   CaHCO3+         1.738e-04   1.567e-04    -3.760    -3.805    -0.045      9.73
+   CaCO3           1.014e-06   1.016e-06    -5.994    -5.993     0.001    -14.60
    CaOH+           2.966e-10   2.660e-10    -9.528    -9.575    -0.047     (0)  
 H(0)          5.340e-10
    H2              2.670e-10   2.677e-10    -9.574    -9.572     0.001     28.61
@@ -3152,7 +3169,3 @@ End of simulation.
 Reading input data for simulation 4.
 ------------------------------------
 
--------------------------------
-End of Run after 0.035 Seconds.
--------------------------------
-
diff --git a/ex7.sel b/ex7.sel
index da9f40e9..3e87649e 100644
--- a/ex7.sel
+++ b/ex7.sel
@@ -1,28 +1,28 @@
          sim	       state	    reaction	   si_CO2(g)	   si_CH4(g)	    si_N2(g)	   si_NH3(g)	    pressure	   total mol	      volume	    g_CO2(g)	    g_CH4(g)	     g_N2(g)	    g_NH3(g)	
            1	      i_soln	         -99	   -999.9990	   -999.9990	   -999.9990	   -999.9990	  0.0000e+00	  0.0000e+00	  0.0000e+00	  0.0000e+00	  0.0000e+00	  0.0000e+00	  0.0000e+00	
-           1	       react	         -99	     -1.5001	    -21.5495	   -999.9990	   -999.9990	  0.0000e+00	  0.0000e+00	  0.0000e+00	  0.0000e+00	  0.0000e+00	  0.0000e+00	  0.0000e+00	
-           2	       react	  1.0000e-03	     -1.3543	     -0.4983	     -3.9804	     -8.3808	  1.1000e+00	  0.0000e+00	  0.0000e+00	  0.0000e+00	  0.0000e+00	  0.0000e+00	  0.0000e+00	
-           2	       react	  2.0000e-03	     -1.2453	     -0.1973	     -3.7280	     -8.1826	  1.1000e+00	  0.0000e+00	  0.0000e+00	  0.0000e+00	  0.0000e+00	  0.0000e+00	  0.0000e+00	
-           2	       react	  3.0000e-03	     -1.1581	     -0.0212	     -3.6048	     -8.0877	  1.1000e+00	  0.0000e+00	  0.0000e+00	  0.0000e+00	  0.0000e+00	  0.0000e+00	  0.0000e+00	
-           2	       react	  4.0000e-03	     -1.0912	     -0.0069	     -3.4390	     -8.0245	  1.1000e+00	  5.0204e-04	  1.1135e-02	  3.7205e-05	  4.5026e-04	  1.6609e-07	  0.0000e+00	
-           2	       react	  8.0000e-03	     -0.9096	     -0.0263	     -3.0144	     -7.8876	  1.1000e+00	  2.9375e-03	  6.5147e-02	  3.3072e-04	  2.5199e-03	  2.5831e-06	  0.0000e+00	
-           2	       react	  1.6000e-02	     -0.7175	     -0.0600	     -2.5773	     -7.7537	  1.1000e+00	  8.3727e-03	  1.8565e-01	  1.4671e-03	  6.6450e-03	  2.0140e-05	  0.0000e+00	
-           2	       react	  3.2000e-02	     -0.5497	     -0.1105	     -2.1264	     -7.6102	  1.1000e+00	  2.1074e-02	  4.6715e-01	  5.4354e-03	  1.4890e-02	  1.4316e-04	  0.0000e+00	
-           2	       react	  6.4000e-02	     -0.4347	     -0.1674	     -1.7740	     -7.4984	  1.1000e+00	  5.0854e-02	  1.1270e+00	  1.7094e-02	  3.1521e-02	  7.7760e-04	  0.0000e+00	
-           2	       react	  1.2500e-01	     -0.3738	     -0.2103	     -1.5956	     -7.4482	  1.1000e+00	  1.1310e-01	  2.5060e+00	  4.3740e-02	  6.3498e-02	  2.6073e-03	  0.0000e+00	
-           2	       react	  2.5000e-01	     -0.3427	     -0.2371	     -1.5130	     -7.4286	  1.1000e+00	  2.4479e-01	  5.4234e+00	  1.0170e-01	  1.2922e-01	  6.8256e-03	  0.0000e+00	
-           2	       react	  5.0000e-01	     -0.3277	     -0.2513	     -1.4759	     -7.4210	  1.1000e+00	  5.1045e-01	  1.1309e+01	  2.1951e-01	  2.6076e-01	  1.5502e-02	  0.0000e+00	
-           2	       react	  1.0000e+00	     -0.3204	     -0.2586	     -1.4585	     -7.4178	  1.1000e+00	  1.0429e+00	  2.3104e+01	  4.5607e-01	  5.2387e-01	  3.2966e-02	  0.0000e+00	
-           3	       i_gas	         -99	     -1.5001	    -21.5495	   -999.9990	   -999.9990	  0.0000e+00	  0.0000e+00	  0.0000e+00	  0.0000e+00	  0.0000e+00	  0.0000e+00	  0.0000e+00	
-           3	       react	  1.0000e-03	     -1.4939	     -3.2574	     -4.4528	     -9.5993	  6.4111e-02	  6.0800e-02	  2.3190e+01	  3.0424e-02	  5.2421e-04	  3.3422e-05	  0.0000e+00	
-           3	       react	  2.0000e-03	     -1.4874	     -2.9563	     -4.1503	     -9.3376	  6.5179e-02	  6.1814e-02	  2.3190e+01	  3.0880e-02	  1.0486e-03	  6.7073e-05	  0.0000e+00	
-           3	       react	  3.0000e-03	     -1.4811	     -2.7802	     -3.9735	     -9.1855	  6.6249e-02	  6.2829e-02	  2.3190e+01	  3.1336e-02	  1.5730e-03	  1.0078e-04	  0.0000e+00	
+           1	       react	         -99	     -1.5001	    -21.5524	   -999.9990	   -999.9990	  0.0000e+00	  0.0000e+00	  0.0000e+00	  0.0000e+00	  0.0000e+00	  0.0000e+00	  0.0000e+00	
+           2	       react	  1.0000e-03	     -1.3544	     -0.4983	     -3.9804	     -8.3808	  1.1000e+00	  0.0000e+00	  0.0000e+00	  0.0000e+00	  0.0000e+00	  0.0000e+00	  0.0000e+00	
+           2	       react	  2.0000e-03	     -1.2454	     -0.1973	     -3.7279	     -8.1825	  1.1000e+00	  0.0000e+00	  0.0000e+00	  0.0000e+00	  0.0000e+00	  0.0000e+00	  0.0000e+00	
+           2	       react	  3.0000e-03	     -1.1582	     -0.0212	     -3.6047	     -8.0876	  1.1000e+00	  0.0000e+00	  0.0000e+00	  0.0000e+00	  0.0000e+00	  0.0000e+00	  0.0000e+00	
+           2	       react	  4.0000e-03	     -1.0914	     -0.0069	     -3.4389	     -8.0244	  1.1000e+00	  5.0197e-04	  1.1134e-02	  3.7187e-05	  4.5021e-04	  1.6610e-07	  0.0000e+00	
+           2	       react	  8.0000e-03	     -0.9098	     -0.0262	     -3.0143	     -7.8874	  1.1000e+00	  2.9373e-03	  6.5142e-02	  3.3055e-04	  2.5198e-03	  2.5836e-06	  0.0000e+00	
+           2	       react	  1.6000e-02	     -0.7177	     -0.0600	     -2.5772	     -7.7536	  1.1000e+00	  8.3718e-03	  1.8563e-01	  1.4663e-03	  6.6449e-03	  2.0143e-05	  0.0000e+00	
+           2	       react	  3.2000e-02	     -0.5499	     -0.1104	     -2.1263	     -7.6101	  1.1000e+00	  2.1071e-02	  4.6708e-01	  5.4326e-03	  1.4890e-02	  1.4316e-04	  0.0000e+00	
+           2	       react	  6.4000e-02	     -0.4348	     -0.1673	     -1.7739	     -7.4984	  1.1000e+00	  5.0847e-02	  1.1268e+00	  1.7087e-02	  3.1521e-02	  7.7758e-04	  0.0000e+00	
+           2	       react	  1.2500e-01	     -0.3738	     -0.2103	     -1.5956	     -7.4482	  1.1000e+00	  1.1309e-01	  2.5057e+00	  4.3730e-02	  6.3498e-02	  2.6073e-03	  0.0000e+00	
+           2	       react	  2.5000e-01	     -0.3427	     -0.2370	     -1.5130	     -7.4286	  1.1000e+00	  2.4478e-01	  5.4231e+00	  1.0169e-01	  1.2922e-01	  6.8255e-03	  0.0000e+00	
+           2	       react	  5.0000e-01	     -0.3277	     -0.2513	     -1.4759	     -7.4210	  1.1000e+00	  5.1044e-01	  1.1308e+01	  2.1949e-01	  2.6076e-01	  1.5502e-02	  0.0000e+00	
+           2	       react	  1.0000e+00	     -0.3204	     -0.2586	     -1.4585	     -7.4178	  1.1000e+00	  1.0429e+00	  2.3104e+01	  4.5605e-01	  5.2387e-01	  3.2966e-02	  0.0000e+00	
+           3	       i_gas	         -99	     -1.5001	    -21.5524	   -999.9990	   -999.9990	  0.0000e+00	  0.0000e+00	  0.0000e+00	  0.0000e+00	  0.0000e+00	  0.0000e+00	  0.0000e+00	
+           3	       react	  1.0000e-03	     -1.4939	     -3.2574	     -4.4528	     -9.5993	  6.4109e-02	  6.0800e-02	  2.3190e+01	  3.0424e-02	  5.2421e-04	  3.3422e-05	  0.0000e+00	
+           3	       react	  2.0000e-03	     -1.4874	     -2.9563	     -4.1503	     -9.3376	  6.5180e-02	  6.1814e-02	  2.3190e+01	  3.0880e-02	  1.0486e-03	  6.7072e-05	  0.0000e+00	
+           3	       react	  3.0000e-03	     -1.4811	     -2.7802	     -3.9735	     -9.1855	  6.6249e-02	  6.2828e-02	  2.3190e+01	  3.1336e-02	  1.5730e-03	  1.0078e-04	  0.0000e+00	
            3	       react	  4.0000e-03	     -1.4748	     -2.6552	     -3.8480	     -9.0783	  6.7318e-02	  6.3843e-02	  2.3190e+01	  3.1792e-02	  2.0975e-03	  1.3452e-04	  0.0000e+00	
            3	       react	  8.0000e-03	     -1.4506	     -2.3542	     -3.5461	     -8.8235	  7.1596e-02	  6.7900e-02	  2.3190e+01	  3.3615e-02	  4.1954e-03	  2.6960e-04	  0.0000e+00	
            3	       react	  1.6000e-02	     -1.4059	     -2.0531	     -3.2447	     -8.5767	  8.0152e-02	  7.6015e-02	  2.3190e+01	  3.7262e-02	  8.3911e-03	  5.3973e-04	  0.0000e+00	
-           3	       react	  3.2000e-02	     -1.3283	     -1.7522	     -2.9439	     -8.3425	  9.7259e-02	  9.2242e-02	  2.3190e+01	  4.4554e-02	  1.6782e-02	  1.0788e-03	  0.0000e+00	
-           3	       react	  6.4000e-02	     -1.2055	     -1.4513	     -2.6441	     -8.1258	  1.3145e-01	  1.2468e-01	  2.3190e+01	  5.9134e-02	  3.3559e-02	  2.1518e-03	  0.0000e+00	
-           3	       react	  1.2500e-01	     -1.0385	     -1.1608	     -2.3556	     -7.9353	  1.9656e-01	  1.8648e-01	  2.3190e+01	  8.6910e-02	  6.5530e-02	  4.1820e-03	  0.0000e+00	
-           3	       react	  2.5000e-01	     -0.8204	     -0.8602	     -2.0577	     -7.7555	  3.2979e-01	  3.1301e-01	  2.3190e+01	  1.4379e-01	  1.3102e-01	  8.3071e-03	  0.0000e+00	
-           3	       react	  5.0000e-01	     -0.5684	     -0.5600	     -1.7598	     -7.5884	  5.9574e-01	  5.6594e-01	  2.3190e+01	  2.5751e-01	  2.6196e-01	  1.6510e-02	  0.0000e+00	
-           3	       react	  1.0000e+00	     -0.2954	     -0.2603	     -1.4608	     -7.4290	  1.1262e+00	  1.0719e+00	  2.3190e+01	  4.8500e-01	  5.2384e-01	  3.2919e-02	  0.0000e+00	
+           3	       react	  3.2000e-02	     -1.3283	     -1.7522	     -2.9439	     -8.3425	  9.7257e-02	  9.2242e-02	  2.3190e+01	  4.4554e-02	  1.6782e-02	  1.0788e-03	  0.0000e+00	
+           3	       react	  6.4000e-02	     -1.2055	     -1.4513	     -2.6441	     -8.1258	  1.3145e-01	  1.2468e-01	  2.3190e+01	  5.9133e-02	  3.3559e-02	  2.1518e-03	  0.0000e+00	
+           3	       react	  1.2500e-01	     -1.0385	     -1.1608	     -2.3556	     -7.9353	  1.9656e-01	  1.8648e-01	  2.3190e+01	  8.6909e-02	  6.5530e-02	  4.1820e-03	  0.0000e+00	
+           3	       react	  2.5000e-01	     -0.8204	     -0.8602	     -2.0577	     -7.7555	  3.2979e-01	  3.1300e-01	  2.3190e+01	  1.4379e-01	  1.3102e-01	  8.3071e-03	  0.0000e+00	
+           3	       react	  5.0000e-01	     -0.5684	     -0.5600	     -1.7598	     -7.5884	  5.9573e-01	  5.6594e-01	  2.3190e+01	  2.5750e-01	  2.6196e-01	  1.6510e-02	  0.0000e+00	
+           3	       react	  1.0000e+00	     -0.2955	     -0.2603	     -1.4608	     -7.4290	  1.1262e+00	  1.0719e+00	  2.3190e+01	  4.8499e-01	  5.2384e-01	  3.2919e-02	  0.0000e+00	
diff --git a/ex8.out b/ex8.out
index 4181b382..35e0b3f0 100644
--- a/ex8.out
+++ b/ex8.out
@@ -89,16 +89,15 @@ WARNING: USER_PUNCH: Headings count does not match number of calls to PUNCH.
 
                                        pH  =   8.000    
                                        pe  =   4.000    
-      Specific Conductance (�S/cm,  25�C)  = 9863
-                          Density (g/cm�)  =   1.00265
+      Specific Conductance (µS/cm,  25°C)  = 9863
+                          Density (g/cm³)  =   1.00265
                                Volume (L)  =   1.00583
+                        Viscosity (mPa s)  =   0.89481
                         Activity of water  =   0.997
                  Ionic strength (mol/kgw)  =   1.000e-01
                        Mass of water (kg)  =   1.000e+00
                  Total alkalinity (eq/kg)  =   1.326e-06
-                    Total carbon (mol/kg)  =   0.000e+00
-                       Total CO2 (mol/kg)  =   0.000e+00
-                         Temperature (�C)  =  25.00
+                         Temperature (°C)  =  25.00
                   Electrical balance (eq)  =   6.946e-16
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
                                Iterations  =   9
@@ -108,7 +107,7 @@ WARNING: USER_PUNCH: Headings count does not match number of calls to PUNCH.
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm�/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
    OH-             1.324e-06   1.009e-06    -5.878    -5.996    -0.118     -3.73
    H+              1.212e-08   1.000e-08    -7.917    -8.000    -0.083      0.00
@@ -185,16 +184,15 @@ Initial solution 2.
 
                                        pH  =   8.000    
                                        pe  =   4.000    
-      Specific Conductance (�S/cm,  25�C)  = 9862
-                          Density (g/cm�)  =   1.00266
+      Specific Conductance (µS/cm,  25°C)  = 9862
+                          Density (g/cm³)  =   1.00266
                                Volume (L)  =   1.00583
+                        Viscosity (mPa s)  =   0.89480
                         Activity of water  =   0.997
                  Ionic strength (mol/kgw)  =   1.001e-01
                        Mass of water (kg)  =   1.000e+00
                  Total alkalinity (eq/kg)  =   1.447e-05
-                    Total carbon (mol/kg)  =   0.000e+00
-                       Total CO2 (mol/kg)  =   0.000e+00
-                         Temperature (�C)  =  25.00
+                         Temperature (°C)  =  25.00
                   Electrical balance (eq)  =   7.169e-16
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
                                Iterations  =   9
@@ -204,7 +202,7 @@ Initial solution 2.
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm�/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
    OH-             1.325e-06   1.009e-06    -5.878    -5.996    -0.118     -3.73
    H+              1.212e-08   1.000e-08    -7.917    -8.000    -0.083      0.00
@@ -276,6 +274,8 @@ Reading input data for simulation 5.
 	  20 GRAPH_Y MOL("Zn+2"), MOL("Hfo_wOZn+"), MOL("Hfo_sOZn+")
 	  30 GRAPH_SY CHARGE_BALANCE * 1e3
 	  -end
+
+	Reading data from Zn1e_7 ...
 	USE solution 1
 	 USE surface 1
 	EQUILIBRIUM_PHASES 1
@@ -305,12 +305,12 @@ Diffuse Double Layer Surface-Complexation Model
 
 Hfo           
 	  1.123e-04  Surface charge, eq
-	  2.006e-01  sigma, C/m�
+	  2.006e-01  sigma, C/m²
 	  1.228e-01  psi, V
 	 -4.779e+00  -F*psi/RT
 	  8.404e-03  exp(-F*psi/RT)
-	  6.000e+02  specific area, m�/g
-	  5.400e+01  m� for   9.000e-02 g
+	  6.000e+02  specific area, m²/g
+	  5.400e+01  m² for   9.000e-02 g
 
 
 Hfo_s         
@@ -345,26 +345,25 @@ Hfo_w
 
                                        pH  =   5.000      Charge balance
                                        pe  =  15.095      Adjusted to redox equilibrium
-      Specific Conductance (�S/cm,  25�C)  = 9862
-                          Density (g/cm�)  =   1.00265
+      Specific Conductance (µS/cm,  25°C)  = 9862
+                          Density (g/cm³)  =   1.00265
                                Volume (L)  =   1.00583
+                        Viscosity (mPa s)  =   0.89480
                         Activity of water  =   0.997
                  Ionic strength (mol/kgw)  =   9.994e-02
                        Mass of water (kg)  =   1.000e+00
                  Total alkalinity (eq/kg)  =  -1.211e-05
-                    Total carbon (mol/kg)  =   0.000e+00
-                       Total CO2 (mol/kg)  =   0.000e+00
-                         Temperature (�C)  =  25.00
+                         Temperature (°C)  =  25.00
                   Electrical balance (eq)  =  -1.123e-04
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.06
-                               Iterations  =  16
+                               Iterations  =  17
                                   Total H  = 1.110122e+02
                                   Total O  = 5.580609e+01
 
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm�/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
    H+              1.212e-05   1.000e-05    -4.917    -5.000    -0.083      0.00
    OH-             1.324e-09   1.009e-09    -8.878    -8.996    -0.118     -3.73
@@ -444,12 +443,12 @@ Diffuse Double Layer Surface-Complexation Model
 
 Hfo           
 	  9.667e-05  Surface charge, eq
-	  1.727e-01  sigma, C/m�
+	  1.727e-01  sigma, C/m²
 	  1.152e-01  psi, V
 	 -4.486e+00  -F*psi/RT
 	  1.127e-02  exp(-F*psi/RT)
-	  6.000e+02  specific area, m�/g
-	  5.400e+01  m� for   9.000e-02 g
+	  6.000e+02  specific area, m²/g
+	  5.400e+01  m² for   9.000e-02 g
 
 
 Hfo_s         
@@ -484,26 +483,25 @@ Hfo_w
 
                                        pH  =   5.250      Charge balance
                                        pe  =  14.809      Adjusted to redox equilibrium
-      Specific Conductance (�S/cm,  25�C)  = 9861
-                          Density (g/cm�)  =   1.00265
+      Specific Conductance (µS/cm,  25°C)  = 9861
+                          Density (g/cm³)  =   1.00265
                                Volume (L)  =   1.00583
+                        Viscosity (mPa s)  =   0.89480
                         Activity of water  =   0.997
                  Ionic strength (mol/kgw)  =   9.995e-02
                        Mass of water (kg)  =   1.000e+00
                  Total alkalinity (eq/kg)  =  -6.811e-06
-                    Total carbon (mol/kg)  =   0.000e+00
-                       Total CO2 (mol/kg)  =   0.000e+00
-                         Temperature (�C)  =  25.00
+                         Temperature (°C)  =  25.00
                   Electrical balance (eq)  =  -9.667e-05
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.05
-                               Iterations  =  15
+                               Iterations  =  14
                                   Total H  = 1.110122e+02
                                   Total O  = 5.580611e+01
 
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm�/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
    H+              6.813e-06   5.623e-06    -5.167    -5.250    -0.083      0.00
    OH-             2.355e-09   1.794e-09    -8.628    -8.746    -0.118     -3.73
@@ -583,12 +581,12 @@ Diffuse Double Layer Surface-Complexation Model
 
 Hfo           
 	  8.214e-05  Surface charge, eq
-	  1.468e-01  sigma, C/m�
+	  1.468e-01  sigma, C/m²
 	  1.071e-01  psi, V
 	 -4.168e+00  -F*psi/RT
 	  1.548e-02  exp(-F*psi/RT)
-	  6.000e+02  specific area, m�/g
-	  5.400e+01  m� for   9.000e-02 g
+	  6.000e+02  specific area, m²/g
+	  5.400e+01  m² for   9.000e-02 g
 
 
 Hfo_s         
@@ -623,26 +621,25 @@ Hfo_w
 
                                        pH  =   5.500      Charge balance
                                        pe  =  14.523      Adjusted to redox equilibrium
-      Specific Conductance (�S/cm,  25�C)  = 9861
-                          Density (g/cm�)  =   1.00265
+      Specific Conductance (µS/cm,  25°C)  = 9861
+                          Density (g/cm³)  =   1.00265
                                Volume (L)  =   1.00583
+                        Viscosity (mPa s)  =   0.89480
                         Activity of water  =   0.997
                  Ionic strength (mol/kgw)  =   9.996e-02
                        Mass of water (kg)  =   1.000e+00
                  Total alkalinity (eq/kg)  =  -3.827e-06
-                    Total carbon (mol/kg)  =   0.000e+00
-                       Total CO2 (mol/kg)  =   0.000e+00
-                         Temperature (�C)  =  25.00
+                         Temperature (°C)  =  25.00
                   Electrical balance (eq)  =  -8.214e-05
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.04
-                               Iterations  =  15
+                               Iterations  =  14
                                   Total H  = 1.110123e+02
                                   Total O  = 5.580613e+01
 
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm�/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
    H+              3.831e-06   3.162e-06    -5.417    -5.500    -0.083      0.00
    OH-             4.188e-09   3.190e-09    -8.378    -8.496    -0.118     -3.73
@@ -722,12 +719,12 @@ Diffuse Double Layer Surface-Complexation Model
 
 Hfo           
 	  6.888e-05  Surface charge, eq
-	  1.231e-01  sigma, C/m�
+	  1.231e-01  sigma, C/m²
 	  9.838e-02  psi, V
 	 -3.829e+00  -F*psi/RT
 	  2.173e-02  exp(-F*psi/RT)
-	  6.000e+02  specific area, m�/g
-	  5.400e+01  m� for   9.000e-02 g
+	  6.000e+02  specific area, m²/g
+	  5.400e+01  m² for   9.000e-02 g
 
 
 Hfo_s         
@@ -762,26 +759,25 @@ Hfo_w
 
                                        pH  =   5.750      Charge balance
                                        pe  =  14.237      Adjusted to redox equilibrium
-      Specific Conductance (�S/cm,  25�C)  = 9861
-                          Density (g/cm�)  =   1.00265
+      Specific Conductance (µS/cm,  25°C)  = 9861
+                          Density (g/cm³)  =   1.00265
                                Volume (L)  =   1.00583
+                        Viscosity (mPa s)  =   0.89480
                         Activity of water  =   0.997
                  Ionic strength (mol/kgw)  =   9.997e-02
                        Mass of water (kg)  =   1.000e+00
                  Total alkalinity (eq/kg)  =  -2.147e-06
-                    Total carbon (mol/kg)  =   0.000e+00
-                       Total CO2 (mol/kg)  =   0.000e+00
-                         Temperature (�C)  =  25.00
+                         Temperature (°C)  =  25.00
                   Electrical balance (eq)  =  -6.888e-05
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.03
-                               Iterations  =  15
+                               Iterations  =  14
                                   Total H  = 1.110123e+02
                                   Total O  = 5.580615e+01
 
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm�/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
    H+              2.155e-06   1.778e-06    -5.667    -5.750    -0.083      0.00
    OH-             7.448e-09   5.672e-09    -8.128    -8.246    -0.118     -3.73
@@ -861,12 +857,12 @@ Diffuse Double Layer Surface-Complexation Model
 
 Hfo           
 	  5.700e-05  Surface charge, eq
-	  1.019e-01  sigma, C/m�
+	  1.019e-01  sigma, C/m²
 	  8.914e-02  psi, V
 	 -3.470e+00  -F*psi/RT
 	  3.113e-02  exp(-F*psi/RT)
-	  6.000e+02  specific area, m�/g
-	  5.400e+01  m� for   9.000e-02 g
+	  6.000e+02  specific area, m²/g
+	  5.400e+01  m² for   9.000e-02 g
 
 
 Hfo_s         
@@ -901,16 +897,15 @@ Hfo_w
 
                                        pH  =   6.000      Charge balance
                                        pe  =  13.952      Adjusted to redox equilibrium
-      Specific Conductance (�S/cm,  25�C)  = 9861
-                          Density (g/cm�)  =   1.00265
+      Specific Conductance (µS/cm,  25°C)  = 9861
+                          Density (g/cm³)  =   1.00265
                                Volume (L)  =   1.00583
+                        Viscosity (mPa s)  =   0.89480
                         Activity of water  =   0.997
                  Ionic strength (mol/kgw)  =   9.997e-02
                        Mass of water (kg)  =   1.000e+00
                  Total alkalinity (eq/kg)  =  -1.198e-06
-                    Total carbon (mol/kg)  =   0.000e+00
-                       Total CO2 (mol/kg)  =   0.000e+00
-                         Temperature (�C)  =  25.00
+                         Temperature (°C)  =  25.00
                   Electrical balance (eq)  =  -5.700e-05
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.03
                                Iterations  =  14
@@ -920,7 +915,7 @@ Hfo_w
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm�/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
    H+              1.212e-06   1.000e-06    -5.917    -6.000    -0.083      0.00
    OH-             1.324e-08   1.009e-08    -7.878    -7.996    -0.118     -3.73
@@ -1000,12 +995,12 @@ Diffuse Double Layer Surface-Complexation Model
 
 Hfo           
 	  4.647e-05  Surface charge, eq
-	  8.304e-02  sigma, C/m�
+	  8.304e-02  sigma, C/m²
 	  7.941e-02  psi, V
 	 -3.091e+00  -F*psi/RT
 	  4.545e-02  exp(-F*psi/RT)
-	  6.000e+02  specific area, m�/g
-	  5.400e+01  m� for   9.000e-02 g
+	  6.000e+02  specific area, m²/g
+	  5.400e+01  m² for   9.000e-02 g
 
 
 Hfo_s         
@@ -1040,16 +1035,15 @@ Hfo_w
 
                                        pH  =   6.250      Charge balance
                                        pe  =  13.666      Adjusted to redox equilibrium
-      Specific Conductance (�S/cm,  25�C)  = 9862
-                          Density (g/cm�)  =   1.00265
+      Specific Conductance (µS/cm,  25°C)  = 9862
+                          Density (g/cm³)  =   1.00265
                                Volume (L)  =   1.00583
+                        Viscosity (mPa s)  =   0.89480
                         Activity of water  =   0.997
                  Ionic strength (mol/kgw)  =   9.998e-02
                        Mass of water (kg)  =   1.000e+00
                  Total alkalinity (eq/kg)  =  -6.577e-07
-                    Total carbon (mol/kg)  =   0.000e+00
-                       Total CO2 (mol/kg)  =   0.000e+00
-                         Temperature (�C)  =  25.00
+                         Temperature (°C)  =  25.00
                   Electrical balance (eq)  =  -4.647e-05
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.02
                                Iterations  =  14
@@ -1059,7 +1053,7 @@ Hfo_w
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm�/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
    H+              6.813e-07   5.623e-07    -6.167    -6.250    -0.083      0.00
    OH-             2.355e-08   1.794e-08    -7.628    -7.746    -0.118     -3.73
@@ -1139,12 +1133,12 @@ Diffuse Double Layer Surface-Complexation Model
 
 Hfo           
 	  3.722e-05  Surface charge, eq
-	  6.651e-02  sigma, C/m�
+	  6.651e-02  sigma, C/m²
 	  6.921e-02  psi, V
 	 -2.694e+00  -F*psi/RT
 	  6.762e-02  exp(-F*psi/RT)
-	  6.000e+02  specific area, m�/g
-	  5.400e+01  m� for   9.000e-02 g
+	  6.000e+02  specific area, m²/g
+	  5.400e+01  m² for   9.000e-02 g
 
 
 Hfo_s         
@@ -1179,26 +1173,25 @@ Hfo_w
 
                                        pH  =   6.500      Charge balance
                                        pe  =  13.380      Adjusted to redox equilibrium
-      Specific Conductance (�S/cm,  25�C)  = 9862
-                          Density (g/cm�)  =   1.00265
+      Specific Conductance (µS/cm,  25°C)  = 9862
+                          Density (g/cm³)  =   1.00265
                                Volume (L)  =   1.00583
+                        Viscosity (mPa s)  =   0.89480
                         Activity of water  =   0.997
                  Ionic strength (mol/kgw)  =   9.998e-02
                        Mass of water (kg)  =   1.000e+00
                  Total alkalinity (eq/kg)  =  -3.412e-07
-                    Total carbon (mol/kg)  =   0.000e+00
-                       Total CO2 (mol/kg)  =   0.000e+00
-                         Temperature (�C)  =  25.00
+                         Temperature (°C)  =  25.00
                   Electrical balance (eq)  =  -3.722e-05
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.02
-                               Iterations  =  14
+                               Iterations  =  13
                                   Total H  = 1.110124e+02
                                   Total O  = 5.580618e+01
 
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm�/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
    H+              3.831e-07   3.162e-07    -6.417    -6.500    -0.083      0.00
    OH-             4.188e-08   3.190e-08    -7.378    -7.496    -0.118     -3.73
@@ -1278,12 +1271,12 @@ Diffuse Double Layer Surface-Complexation Model
 
 Hfo           
 	  2.911e-05  Surface charge, eq
-	  5.203e-02  sigma, C/m�
+	  5.203e-02  sigma, C/m²
 	  5.854e-02  psi, V
 	 -2.279e+00  -F*psi/RT
 	  1.024e-01  exp(-F*psi/RT)
-	  6.000e+02  specific area, m�/g
-	  5.400e+01  m� for   9.000e-02 g
+	  6.000e+02  specific area, m²/g
+	  5.400e+01  m² for   9.000e-02 g
 
 
 Hfo_s         
@@ -1318,16 +1311,15 @@ Hfo_w
 
                                        pH  =   6.750      Charge balance
                                        pe  =  13.095      Adjusted to redox equilibrium
-      Specific Conductance (�S/cm,  25�C)  = 9862
-                          Density (g/cm�)  =   1.00265
+      Specific Conductance (µS/cm,  25°C)  = 9862
+                          Density (g/cm³)  =   1.00265
                                Volume (L)  =   1.00583
+                        Viscosity (mPa s)  =   0.89480
                         Activity of water  =   0.997
                  Ionic strength (mol/kgw)  =   9.999e-02
                        Mass of water (kg)  =   1.000e+00
                  Total alkalinity (eq/kg)  =  -1.409e-07
-                    Total carbon (mol/kg)  =   0.000e+00
-                       Total CO2 (mol/kg)  =   0.000e+00
-                         Temperature (�C)  =  25.00
+                         Temperature (°C)  =  25.00
                   Electrical balance (eq)  =  -2.911e-05
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.01
                                Iterations  =  14
@@ -1337,7 +1329,7 @@ Hfo_w
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm�/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
    H+              2.155e-07   1.778e-07    -6.667    -6.750    -0.083      0.00
    OH-             7.448e-08   5.672e-08    -7.128    -7.246    -0.118     -3.73
@@ -1417,12 +1409,12 @@ Diffuse Double Layer Surface-Complexation Model
 
 Hfo           
 	  2.201e-05  Surface charge, eq
-	  3.934e-02  sigma, C/m�
+	  3.934e-02  sigma, C/m²
 	  4.745e-02  psi, V
 	 -1.847e+00  -F*psi/RT
 	  1.577e-01  exp(-F*psi/RT)
-	  6.000e+02  specific area, m�/g
-	  5.400e+01  m� for   9.000e-02 g
+	  6.000e+02  specific area, m²/g
+	  5.400e+01  m² for   9.000e-02 g
 
 
 Hfo_s         
@@ -1457,16 +1449,15 @@ Hfo_w
 
                                        pH  =   7.000      Charge balance
                                        pe  =  12.809      Adjusted to redox equilibrium
-      Specific Conductance (�S/cm,  25�C)  = 9862
-                          Density (g/cm�)  =   1.00265
+      Specific Conductance (µS/cm,  25°C)  = 9862
+                          Density (g/cm³)  =   1.00265
                                Volume (L)  =   1.00583
+                        Viscosity (mPa s)  =   0.89480
                         Activity of water  =   0.997
                  Ionic strength (mol/kgw)  =   9.999e-02
                        Mass of water (kg)  =   1.000e+00
                  Total alkalinity (eq/kg)  =   1.134e-08
-                    Total carbon (mol/kg)  =   0.000e+00
-                       Total CO2 (mol/kg)  =   0.000e+00
-                         Temperature (�C)  =  25.00
+                         Temperature (°C)  =  25.00
                   Electrical balance (eq)  =  -2.201e-05
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.01
                                Iterations  =  14
@@ -1476,7 +1467,7 @@ Hfo_w
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm�/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
    OH-             1.324e-07   1.009e-07    -6.878    -6.996    -0.118     -3.73
    H+              1.212e-07   1.000e-07    -6.917    -7.000    -0.083      0.00
@@ -1556,12 +1547,12 @@ Diffuse Double Layer Surface-Complexation Model
 
 Hfo           
 	  1.575e-05  Surface charge, eq
-	  2.814e-02  sigma, C/m�
+	  2.814e-02  sigma, C/m²
 	  3.597e-02  psi, V
 	 -1.400e+00  -F*psi/RT
 	  2.466e-01  exp(-F*psi/RT)
-	  6.000e+02  specific area, m�/g
-	  5.400e+01  m� for   9.000e-02 g
+	  6.000e+02  specific area, m²/g
+	  5.400e+01  m² for   9.000e-02 g
 
 
 Hfo_s         
@@ -1596,16 +1587,15 @@ Hfo_w
 
                                        pH  =   7.250      Charge balance
                                        pe  =  12.523      Adjusted to redox equilibrium
-      Specific Conductance (�S/cm,  25�C)  = 9863
-                          Density (g/cm�)  =   1.00265
+      Specific Conductance (µS/cm,  25°C)  = 9863
+                          Density (g/cm³)  =   1.00265
                                Volume (L)  =   1.00583
+                        Viscosity (mPa s)  =   0.89480
                         Activity of water  =   0.997
                  Ionic strength (mol/kgw)  =   9.999e-02
                        Mass of water (kg)  =   1.000e+00
                  Total alkalinity (eq/kg)  =   1.674e-07
-                    Total carbon (mol/kg)  =   0.000e+00
-                       Total CO2 (mol/kg)  =   0.000e+00
-                         Temperature (�C)  =  25.00
+                         Temperature (°C)  =  25.00
                   Electrical balance (eq)  =  -1.575e-05
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.01
                                Iterations  =  14
@@ -1615,7 +1605,7 @@ Hfo_w
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm�/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
    OH-             2.355e-07   1.794e-07    -6.628    -6.746    -0.118     -3.73
    H+              6.813e-08   5.623e-08    -7.167    -7.250    -0.083      0.00
@@ -1695,12 +1685,12 @@ Diffuse Double Layer Surface-Complexation Model
 
 Hfo           
 	  1.013e-05  Surface charge, eq
-	  1.811e-02  sigma, C/m�
+	  1.811e-02  sigma, C/m²
 	  2.418e-02  psi, V
 	 -9.410e-01  -F*psi/RT
 	  3.902e-01  exp(-F*psi/RT)
-	  6.000e+02  specific area, m�/g
-	  5.400e+01  m� for   9.000e-02 g
+	  6.000e+02  specific area, m²/g
+	  5.400e+01  m² for   9.000e-02 g
 
 
 Hfo_s         
@@ -1735,16 +1725,15 @@ Hfo_w
 
                                        pH  =   7.500      Charge balance
                                        pe  =  12.237      Adjusted to redox equilibrium
-      Specific Conductance (�S/cm,  25�C)  = 9863
-                          Density (g/cm�)  =   1.00265
+      Specific Conductance (µS/cm,  25°C)  = 9863
+                          Density (g/cm³)  =   1.00265
                                Volume (L)  =   1.00583
+                        Viscosity (mPa s)  =   0.89481
                         Activity of water  =   0.997
                  Ionic strength (mol/kgw)  =   1.000e-01
                        Mass of water (kg)  =   1.000e+00
                  Total alkalinity (eq/kg)  =   3.806e-07
-                    Total carbon (mol/kg)  =   0.000e+00
-                       Total CO2 (mol/kg)  =   0.000e+00
-                         Temperature (�C)  =  25.00
+                         Temperature (°C)  =  25.00
                   Electrical balance (eq)  =  -1.013e-05
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.01
                                Iterations  =  14
@@ -1754,7 +1743,7 @@ Hfo_w
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm�/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
    OH-             4.188e-07   3.190e-07    -6.378    -6.496    -0.118     -3.73
    H+              3.831e-08   3.162e-08    -7.417    -7.500    -0.083      0.00
@@ -1834,12 +1823,12 @@ Diffuse Double Layer Surface-Complexation Model
 
 Hfo           
 	  4.962e-06  Surface charge, eq
-	  8.867e-03  sigma, C/m�
+	  8.867e-03  sigma, C/m²
 	  1.217e-02  psi, V
 	 -4.736e-01  -F*psi/RT
 	  6.228e-01  exp(-F*psi/RT)
-	  6.000e+02  specific area, m�/g
-	  5.400e+01  m� for   9.000e-02 g
+	  6.000e+02  specific area, m²/g
+	  5.400e+01  m² for   9.000e-02 g
 
 
 Hfo_s         
@@ -1874,16 +1863,15 @@ Hfo_w
 
                                        pH  =   7.750      Charge balance
                                        pe  =  11.952      Adjusted to redox equilibrium
-      Specific Conductance (�S/cm,  25�C)  = 9863
-                          Density (g/cm�)  =   1.00265
+      Specific Conductance (µS/cm,  25°C)  = 9863
+                          Density (g/cm³)  =   1.00265
                                Volume (L)  =   1.00583
+                        Viscosity (mPa s)  =   0.89481
                         Activity of water  =   0.997
                  Ionic strength (mol/kgw)  =   1.000e-01
                        Mass of water (kg)  =   1.000e+00
                  Total alkalinity (eq/kg)  =   7.233e-07
-                    Total carbon (mol/kg)  =   0.000e+00
-                       Total CO2 (mol/kg)  =   0.000e+00
-                         Temperature (�C)  =  25.00
+                         Temperature (°C)  =  25.00
                   Electrical balance (eq)  =  -4.962e-06
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
                                Iterations  =  14
@@ -1893,7 +1881,7 @@ Hfo_w
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm�/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
    OH-             7.448e-07   5.672e-07    -6.128    -6.246    -0.118     -3.73
    H+              2.155e-08   1.778e-08    -7.667    -7.750    -0.083      0.00
@@ -1973,12 +1961,12 @@ Diffuse Double Layer Surface-Complexation Model
 
 Hfo           
 	  1.787e-08  Surface charge, eq
-	  3.193e-05  sigma, C/m�
+	  3.193e-05  sigma, C/m²
 	  4.423e-05  psi, V
 	 -1.722e-03  -F*psi/RT
 	  9.983e-01  exp(-F*psi/RT)
-	  6.000e+02  specific area, m�/g
-	  5.400e+01  m� for   9.000e-02 g
+	  6.000e+02  specific area, m²/g
+	  5.400e+01  m² for   9.000e-02 g
 
 
 Hfo_s         
@@ -2013,16 +2001,15 @@ Hfo_w
 
                                        pH  =   8.000      Charge balance
                                        pe  =  11.666      Adjusted to redox equilibrium
-      Specific Conductance (�S/cm,  25�C)  = 9863
-                          Density (g/cm�)  =   1.00265
+      Specific Conductance (µS/cm,  25°C)  = 9863
+                          Density (g/cm³)  =   1.00265
                                Volume (L)  =   1.00583
+                        Viscosity (mPa s)  =   0.89481
                         Activity of water  =   0.997
                  Ionic strength (mol/kgw)  =   1.000e-01
                        Mass of water (kg)  =   1.000e+00
                  Total alkalinity (eq/kg)  =   1.312e-06
-                    Total carbon (mol/kg)  =   0.000e+00
-                       Total CO2 (mol/kg)  =   0.000e+00
-                         Temperature (�C)  =  25.00
+                         Temperature (°C)  =  25.00
                   Electrical balance (eq)  =  -1.787e-08
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
                                Iterations  =  14
@@ -2032,7 +2019,7 @@ Hfo_w
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm�/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
    OH-             1.324e-06   1.009e-06    -5.878    -5.996    -0.118     -3.73
    H+              1.212e-08   1.000e-08    -7.917    -8.000    -0.083      0.00
@@ -2115,6 +2102,8 @@ Reading input data for simulation 20.
 	  20 GRAPH_Y MOL("Zn+2"), MOL("Hfo_wOZn+"), MOL("Hfo_sOZn+")
 	  30 GRAPH_SY CHARGE_BALANCE * 1e3
 	  -end        
+
+	Reading data from Zn1e_4 ...
 	USE solution 2
 	 USE surface 1
 	EQUILIBRIUM_PHASES 1
@@ -2144,12 +2133,12 @@ Diffuse Double Layer Surface-Complexation Model
 
 Hfo           
 	  1.124e-04  Surface charge, eq
-	  2.008e-01  sigma, C/m�
+	  2.008e-01  sigma, C/m²
 	  1.228e-01  psi, V
 	 -4.780e+00  -F*psi/RT
 	  8.398e-03  exp(-F*psi/RT)
-	  6.000e+02  specific area, m�/g
-	  5.400e+01  m� for   9.000e-02 g
+	  6.000e+02  specific area, m²/g
+	  5.400e+01  m² for   9.000e-02 g
 
 
 Hfo_s         
@@ -2184,16 +2173,15 @@ Hfo_w
 
                                        pH  =   5.000      Charge balance
                                        pe  =  15.095      Adjusted to redox equilibrium
-      Specific Conductance (�S/cm,  25�C)  = 9861
-                          Density (g/cm�)  =   1.00265
+      Specific Conductance (µS/cm,  25°C)  = 9861
+                          Density (g/cm³)  =   1.00265
                                Volume (L)  =   1.00583
+                        Viscosity (mPa s)  =   0.89479
                         Activity of water  =   0.997
                  Ionic strength (mol/kgw)  =   1.000e-01
                        Mass of water (kg)  =   1.000e+00
                  Total alkalinity (eq/kg)  =  -1.211e-05
-                    Total carbon (mol/kg)  =   0.000e+00
-                       Total CO2 (mol/kg)  =   0.000e+00
-                         Temperature (�C)  =  25.00
+                         Temperature (°C)  =  25.00
                   Electrical balance (eq)  =  -1.124e-04
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.06
                                Iterations  =  21
@@ -2203,7 +2191,7 @@ Hfo_w
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm�/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
    H+              1.212e-05   1.000e-05    -4.917    -5.000    -0.083      0.00
    OH-             1.325e-09   1.009e-09    -8.878    -8.996    -0.118     -3.73
@@ -2214,7 +2202,7 @@ N(-3)         0.000e+00
    NH4+            0.000e+00   0.000e+00   -52.670   -52.798    -0.128     18.17
    NH3             0.000e+00   0.000e+00   -57.052   -57.042     0.010     24.42
 N(0)          1.543e-06
-   N2              7.715e-07   7.895e-07    -6.113    -6.103     0.010     29.29
+   N2              7.716e-07   7.896e-07    -6.113    -6.103     0.010     29.29
 N(3)          2.412e-13
    NO2-            2.412e-13   1.817e-13   -12.618   -12.741    -0.123     25.24
 N(5)          1.000e-01
@@ -2283,12 +2271,12 @@ Diffuse Double Layer Surface-Complexation Model
 
 Hfo           
 	  9.689e-05  Surface charge, eq
-	  1.731e-01  sigma, C/m�
+	  1.731e-01  sigma, C/m²
 	  1.153e-01  psi, V
 	 -4.489e+00  -F*psi/RT
 	  1.123e-02  exp(-F*psi/RT)
-	  6.000e+02  specific area, m�/g
-	  5.400e+01  m� for   9.000e-02 g
+	  6.000e+02  specific area, m²/g
+	  5.400e+01  m² for   9.000e-02 g
 
 
 Hfo_s         
@@ -2323,26 +2311,25 @@ Hfo_w
 
                                        pH  =   5.250      Charge balance
                                        pe  =  14.809      Adjusted to redox equilibrium
-      Specific Conductance (�S/cm,  25�C)  = 9860
-                          Density (g/cm�)  =   1.00265
+      Specific Conductance (µS/cm,  25°C)  = 9860
+                          Density (g/cm³)  =   1.00265
                                Volume (L)  =   1.00583
+                        Viscosity (mPa s)  =   0.89479
                         Activity of water  =   0.997
                  Ionic strength (mol/kgw)  =   1.000e-01
                        Mass of water (kg)  =   1.000e+00
                  Total alkalinity (eq/kg)  =  -6.802e-06
-                    Total carbon (mol/kg)  =   0.000e+00
-                       Total CO2 (mol/kg)  =   0.000e+00
-                         Temperature (�C)  =  25.00
+                         Temperature (°C)  =  25.00
                   Electrical balance (eq)  =  -9.689e-05
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.05
-                               Iterations  =  21
+                               Iterations  =  22
                                   Total H  = 1.110122e+02
                                   Total O  = 5.580611e+01
 
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm�/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
    H+              6.813e-06   5.623e-06    -5.167    -5.250    -0.083      0.00
    OH-             2.355e-09   1.794e-09    -8.628    -8.746    -0.118     -3.73
@@ -2351,9 +2338,9 @@ H(0)          0.000e+00
    H2              0.000e+00   0.000e+00   -43.278   -43.268     0.010     28.61
 N(-3)         0.000e+00
    NH4+            0.000e+00   0.000e+00   -52.884   -53.012    -0.128     18.17
-   NH3             0.000e+00   0.000e+00   -57.016   -57.006     0.010     24.42
-N(0)          1.111e-06
-   N2              5.553e-07   5.683e-07    -6.255    -6.245     0.010     29.29
+   NH3             0.000e+00   0.000e+00   -57.017   -57.007     0.010     24.42
+N(0)          1.110e-06
+   N2              5.552e-07   5.682e-07    -6.256    -6.246     0.010     29.29
 N(3)          2.843e-13
    NO2-            2.843e-13   2.142e-13   -12.546   -12.669    -0.123     25.24
 N(5)          1.000e-01
@@ -2422,12 +2409,12 @@ Diffuse Double Layer Surface-Complexation Model
 
 Hfo           
 	  8.259e-05  Surface charge, eq
-	  1.476e-01  sigma, C/m�
+	  1.476e-01  sigma, C/m²
 	  1.073e-01  psi, V
 	 -4.178e+00  -F*psi/RT
 	  1.533e-02  exp(-F*psi/RT)
-	  6.000e+02  specific area, m�/g
-	  5.400e+01  m� for   9.000e-02 g
+	  6.000e+02  specific area, m²/g
+	  5.400e+01  m² for   9.000e-02 g
 
 
 Hfo_s         
@@ -2462,26 +2449,25 @@ Hfo_w
 
                                        pH  =   5.500      Charge balance
                                        pe  =  14.523      Adjusted to redox equilibrium
-      Specific Conductance (�S/cm,  25�C)  = 9859
-                          Density (g/cm�)  =   1.00265
+      Specific Conductance (µS/cm,  25°C)  = 9859
+                          Density (g/cm³)  =   1.00265
                                Volume (L)  =   1.00583
+                        Viscosity (mPa s)  =   0.89479
                         Activity of water  =   0.997
                  Ionic strength (mol/kgw)  =   1.001e-01
                        Mass of water (kg)  =   1.000e+00
                  Total alkalinity (eq/kg)  =  -3.811e-06
-                    Total carbon (mol/kg)  =   0.000e+00
-                       Total CO2 (mol/kg)  =   0.000e+00
-                         Temperature (�C)  =  25.00
+                         Temperature (°C)  =  25.00
                   Electrical balance (eq)  =  -8.259e-05
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.04
-                               Iterations  =  21
+                               Iterations  =  22
                                   Total H  = 1.110123e+02
                                   Total O  = 5.580613e+01
 
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm�/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
    H+              3.831e-06   3.162e-06    -5.417    -5.500    -0.083      0.00
    OH-             4.189e-09   3.190e-09    -8.378    -8.496    -0.118     -3.73
@@ -2489,19 +2475,19 @@ Hfo_w
 H(0)          0.000e+00
    H2              0.000e+00   0.000e+00   -43.206   -43.196     0.010     28.61
 N(-3)         0.000e+00
-   NH4+            0.000e+00   0.000e+00   -53.098   -53.226    -0.128     18.17
+   NH4+            0.000e+00   0.000e+00   -53.099   -53.227    -0.128     18.17
    NH3             0.000e+00   0.000e+00   -56.981   -56.971     0.010     24.42
-N(0)          7.997e-07
-   N2              3.999e-07   4.092e-07    -6.398    -6.388     0.010     29.29
-N(3)          3.352e-13
-   NO2-            3.352e-13   2.525e-13   -12.475   -12.598    -0.123     25.24
+N(0)          7.992e-07
+   N2              3.996e-07   4.089e-07    -6.398    -6.388     0.010     29.29
+N(3)          3.351e-13
+   NO2-            3.351e-13   2.525e-13   -12.475   -12.598    -0.123     25.24
 N(5)          1.000e-01
    NO3-            1.000e-01   7.534e-02    -1.000    -1.123    -0.123     29.77
 Na            9.972e-02
    Na+             9.972e-02   7.828e-02    -1.001    -1.106    -0.105     -1.09
    NaOH            2.440e-20   2.497e-20   -19.613   -19.603     0.010     (0)  
-O(0)          1.997e-06
-   O2              9.987e-07   1.022e-06    -6.001    -5.991     0.010     30.40
+O(0)          1.998e-06
+   O2              9.990e-07   1.022e-06    -6.000    -5.990     0.010     30.40
 Zn            9.832e-05
    Zn+2            9.830e-05   3.697e-05    -4.007    -4.432    -0.425    -24.68
    ZnOH+           1.636e-08   1.278e-08    -7.786    -7.894    -0.107     (0)  
@@ -2561,12 +2547,12 @@ Diffuse Double Layer Surface-Complexation Model
 
 Hfo           
 	  6.970e-05  Surface charge, eq
-	  1.245e-01  sigma, C/m�
+	  1.245e-01  sigma, C/m²
 	  9.893e-02  psi, V
 	 -3.851e+00  -F*psi/RT
 	  2.126e-02  exp(-F*psi/RT)
-	  6.000e+02  specific area, m�/g
-	  5.400e+01  m� for   9.000e-02 g
+	  6.000e+02  specific area, m²/g
+	  5.400e+01  m² for   9.000e-02 g
 
 
 Hfo_s         
@@ -2601,16 +2587,15 @@ Hfo_w
 
                                        pH  =   5.750      Charge balance
                                        pe  =  14.237      Adjusted to redox equilibrium
-      Specific Conductance (�S/cm,  25�C)  = 9859
-                          Density (g/cm�)  =   1.00265
+      Specific Conductance (µS/cm,  25°C)  = 9859
+                          Density (g/cm³)  =   1.00265
                                Volume (L)  =   1.00583
+                        Viscosity (mPa s)  =   0.89479
                         Activity of water  =   0.997
                  Ionic strength (mol/kgw)  =   1.001e-01
                        Mass of water (kg)  =   1.000e+00
                  Total alkalinity (eq/kg)  =  -2.118e-06
-                    Total carbon (mol/kg)  =   0.000e+00
-                       Total CO2 (mol/kg)  =   0.000e+00
-                         Temperature (�C)  =  25.00
+                         Temperature (°C)  =  25.00
                   Electrical balance (eq)  =  -6.970e-05
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.03
                                Iterations  =  22
@@ -2620,7 +2605,7 @@ Hfo_w
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm�/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
    H+              2.155e-06   1.778e-06    -5.667    -5.750    -0.083      0.00
    OH-             7.449e-09   5.672e-09    -8.128    -8.246    -0.118     -3.73
@@ -2700,12 +2685,12 @@ Diffuse Double Layer Surface-Complexation Model
 
 Hfo           
 	  5.821e-05  Surface charge, eq
-	  1.040e-01  sigma, C/m�
+	  1.040e-01  sigma, C/m²
 	  9.013e-02  psi, V
 	 -3.508e+00  -F*psi/RT
 	  2.995e-02  exp(-F*psi/RT)
-	  6.000e+02  specific area, m�/g
-	  5.400e+01  m� for   9.000e-02 g
+	  6.000e+02  specific area, m²/g
+	  5.400e+01  m² for   9.000e-02 g
 
 
 Hfo_s         
@@ -2740,16 +2725,15 @@ Hfo_w
 
                                        pH  =   6.000      Charge balance
                                        pe  =  13.952      Adjusted to redox equilibrium
-      Specific Conductance (�S/cm,  25�C)  = 9860
-                          Density (g/cm�)  =   1.00265
+      Specific Conductance (µS/cm,  25°C)  = 9860
+                          Density (g/cm³)  =   1.00265
                                Volume (L)  =   1.00583
+                        Viscosity (mPa s)  =   0.89479
                         Activity of water  =   0.997
                  Ionic strength (mol/kgw)  =   1.001e-01
                        Mass of water (kg)  =   1.000e+00
                  Total alkalinity (eq/kg)  =  -1.147e-06
-                    Total carbon (mol/kg)  =   0.000e+00
-                       Total CO2 (mol/kg)  =   0.000e+00
-                         Temperature (�C)  =  25.00
+                         Temperature (°C)  =  25.00
                   Electrical balance (eq)  =  -5.821e-05
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.03
                                Iterations  =  22
@@ -2759,7 +2743,7 @@ Hfo_w
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm�/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
    H+              1.212e-06   1.000e-06    -5.917    -6.000    -0.083      0.00
    OH-             1.325e-08   1.009e-08    -7.878    -7.996    -0.118     -3.73
@@ -2839,12 +2823,12 @@ Diffuse Double Layer Surface-Complexation Model
 
 Hfo           
 	  4.811e-05  Surface charge, eq
-	  8.597e-02  sigma, C/m�
+	  8.597e-02  sigma, C/m²
 	  8.102e-02  psi, V
 	 -3.154e+00  -F*psi/RT
 	  4.270e-02  exp(-F*psi/RT)
-	  6.000e+02  specific area, m�/g
-	  5.400e+01  m� for   9.000e-02 g
+	  6.000e+02  specific area, m²/g
+	  5.400e+01  m² for   9.000e-02 g
 
 
 Hfo_s         
@@ -2879,16 +2863,15 @@ Hfo_w
 
                                        pH  =   6.250      Charge balance
                                        pe  =  13.666      Adjusted to redox equilibrium
-      Specific Conductance (�S/cm,  25�C)  = 9860
-                          Density (g/cm�)  =   1.00265
+      Specific Conductance (µS/cm,  25°C)  = 9860
+                          Density (g/cm³)  =   1.00265
                                Volume (L)  =   1.00583
+                        Viscosity (mPa s)  =   0.89480
                         Activity of water  =   0.997
                  Ionic strength (mol/kgw)  =   1.001e-01
                        Mass of water (kg)  =   1.000e+00
                  Total alkalinity (eq/kg)  =  -5.675e-07
-                    Total carbon (mol/kg)  =   0.000e+00
-                       Total CO2 (mol/kg)  =   0.000e+00
-                         Temperature (�C)  =  25.00
+                         Temperature (°C)  =  25.00
                   Electrical balance (eq)  =  -4.811e-05
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.02
                                Iterations  =  22
@@ -2898,7 +2881,7 @@ Hfo_w
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm�/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
    H+              6.813e-07   5.623e-07    -6.167    -6.250    -0.083      0.00
    OH-             2.355e-08   1.794e-08    -7.628    -7.746    -0.118     -3.73
@@ -2978,12 +2961,12 @@ Diffuse Double Layer Surface-Complexation Model
 
 Hfo           
 	  3.957e-05  Surface charge, eq
-	  7.070e-02  sigma, C/m�
+	  7.070e-02  sigma, C/m²
 	  7.195e-02  psi, V
 	 -2.801e+00  -F*psi/RT
 	  6.077e-02  exp(-F*psi/RT)
-	  6.000e+02  specific area, m�/g
-	  5.400e+01  m� for   9.000e-02 g
+	  6.000e+02  specific area, m²/g
+	  5.400e+01  m² for   9.000e-02 g
 
 
 Hfo_s         
@@ -3018,16 +3001,15 @@ Hfo_w
 
                                        pH  =   6.500      Charge balance
                                        pe  =  13.380      Adjusted to redox equilibrium
-      Specific Conductance (�S/cm,  25�C)  = 9860
-                          Density (g/cm�)  =   1.00265
+      Specific Conductance (µS/cm,  25°C)  = 9860
+                          Density (g/cm³)  =   1.00265
                                Volume (L)  =   1.00583
+                        Viscosity (mPa s)  =   0.89480
                         Activity of water  =   0.997
                  Ionic strength (mol/kgw)  =   1.001e-01
                        Mass of water (kg)  =   1.000e+00
                  Total alkalinity (eq/kg)  =  -1.822e-07
-                    Total carbon (mol/kg)  =   0.000e+00
-                       Total CO2 (mol/kg)  =   0.000e+00
-                         Temperature (�C)  =  25.00
+                         Temperature (°C)  =  25.00
                   Electrical balance (eq)  =  -3.957e-05
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.02
                                Iterations  =  22
@@ -3037,7 +3019,7 @@ Hfo_w
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm�/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
    H+              3.832e-07   3.162e-07    -6.417    -6.500    -0.083      0.00
    OH-             4.189e-08   3.190e-08    -7.378    -7.496    -0.118     -3.73
@@ -3117,12 +3099,12 @@ Diffuse Double Layer Surface-Complexation Model
 
 Hfo           
 	  3.287e-05  Surface charge, eq
-	  5.874e-02  sigma, C/m�
+	  5.874e-02  sigma, C/m²
 	  6.371e-02  psi, V
 	 -2.480e+00  -F*psi/RT
 	  8.376e-02  exp(-F*psi/RT)
-	  6.000e+02  specific area, m�/g
-	  5.400e+01  m� for   9.000e-02 g
+	  6.000e+02  specific area, m²/g
+	  5.400e+01  m² for   9.000e-02 g
 
 
 Hfo_s         
@@ -3157,16 +3139,15 @@ Hfo_w
 
                                        pH  =   6.750      Charge balance
                                        pe  =  13.094      Adjusted to redox equilibrium
-      Specific Conductance (�S/cm,  25�C)  = 9861
-                          Density (g/cm�)  =   1.00265
+      Specific Conductance (µS/cm,  25°C)  = 9861
+                          Density (g/cm³)  =   1.00265
                                Volume (L)  =   1.00583
+                        Viscosity (mPa s)  =   0.89480
                         Activity of water  =   0.997
                  Ionic strength (mol/kgw)  =   1.001e-01
                        Mass of water (kg)  =   1.000e+00
                  Total alkalinity (eq/kg)  =   1.338e-07
-                    Total carbon (mol/kg)  =   0.000e+00
-                       Total CO2 (mol/kg)  =   0.000e+00
-                         Temperature (�C)  =  25.00
+                         Temperature (°C)  =  25.00
                   Electrical balance (eq)  =  -3.287e-05
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.02
                                Iterations  =  22
@@ -3176,7 +3157,7 @@ Hfo_w
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm�/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
    H+              2.155e-07   1.778e-07    -6.667    -6.750    -0.083      0.00
    OH-             7.449e-08   5.672e-08    -7.128    -7.246    -0.118     -3.73
@@ -3256,12 +3237,12 @@ Diffuse Double Layer Surface-Complexation Model
 
 Hfo           
 	  2.819e-05  Surface charge, eq
-	  5.037e-02  sigma, C/m�
+	  5.037e-02  sigma, C/m²
 	  5.718e-02  psi, V
 	 -2.226e+00  -F*psi/RT
 	  1.080e-01  exp(-F*psi/RT)
-	  6.000e+02  specific area, m�/g
-	  5.400e+01  m� for   9.000e-02 g
+	  6.000e+02  specific area, m²/g
+	  5.400e+01  m² for   9.000e-02 g
 
 
 Hfo_s         
@@ -3296,16 +3277,15 @@ Hfo_w
 
                                        pH  =   7.000      Charge balance
                                        pe  =  12.809      Adjusted to redox equilibrium
-      Specific Conductance (�S/cm,  25�C)  = 9861
-                          Density (g/cm�)  =   1.00265
+      Specific Conductance (µS/cm,  25°C)  = 9861
+                          Density (g/cm³)  =   1.00265
                                Volume (L)  =   1.00583
+                        Viscosity (mPa s)  =   0.89480
                         Activity of water  =   0.997
                  Ionic strength (mol/kgw)  =   1.001e-01
                        Mass of water (kg)  =   1.000e+00
                  Total alkalinity (eq/kg)  =   4.724e-07
-                    Total carbon (mol/kg)  =   0.000e+00
-                       Total CO2 (mol/kg)  =   0.000e+00
-                         Temperature (�C)  =  25.00
+                         Temperature (°C)  =  25.00
                   Electrical balance (eq)  =  -2.819e-05
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.01
                                Iterations  =  23
@@ -3315,7 +3295,7 @@ Hfo_w
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm�/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
    OH-             1.325e-07   1.009e-07    -6.878    -6.996    -0.118     -3.73
    H+              1.212e-07   1.000e-07    -6.917    -7.000    -0.083      0.00
@@ -3395,12 +3375,12 @@ Diffuse Double Layer Surface-Complexation Model
 
 Hfo           
 	  2.512e-05  Surface charge, eq
-	  4.488e-02  sigma, C/m�
+	  4.488e-02  sigma, C/m²
 	  5.252e-02  psi, V
 	 -2.044e+00  -F*psi/RT
 	  1.295e-01  exp(-F*psi/RT)
-	  6.000e+02  specific area, m�/g
-	  5.400e+01  m� for   9.000e-02 g
+	  6.000e+02  specific area, m²/g
+	  5.400e+01  m² for   9.000e-02 g
 
 
 Hfo_s         
@@ -3435,16 +3415,15 @@ Hfo_w
 
                                        pH  =   7.250      Charge balance
                                        pe  =  12.523      Adjusted to redox equilibrium
-      Specific Conductance (�S/cm,  25�C)  = 9861
-                          Density (g/cm�)  =   1.00265
+      Specific Conductance (µS/cm,  25°C)  = 9861
+                          Density (g/cm³)  =   1.00265
                                Volume (L)  =   1.00583
+                        Viscosity (mPa s)  =   0.89480
                         Activity of water  =   0.997
                  Ionic strength (mol/kgw)  =   1.000e-01
                        Mass of water (kg)  =   1.000e+00
                  Total alkalinity (eq/kg)  =   9.254e-07
-                    Total carbon (mol/kg)  =   0.000e+00
-                       Total CO2 (mol/kg)  =   0.000e+00
-                         Temperature (�C)  =  25.00
+                         Temperature (°C)  =  25.00
                   Electrical balance (eq)  =  -2.512e-05
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.01
                                Iterations  =  23
@@ -3454,7 +3433,7 @@ Hfo_w
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm�/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
    OH-             2.355e-07   1.794e-07    -6.628    -6.746    -0.118     -3.73
    H+              6.813e-08   5.623e-08    -7.167    -7.250    -0.083      0.00
@@ -3534,12 +3513,12 @@ Diffuse Double Layer Surface-Complexation Model
 
 Hfo           
 	  2.288e-05  Surface charge, eq
-	  4.088e-02  sigma, C/m�
+	  4.088e-02  sigma, C/m²
 	  4.889e-02  psi, V
 	 -1.903e+00  -F*psi/RT
 	  1.491e-01  exp(-F*psi/RT)
-	  6.000e+02  specific area, m�/g
-	  5.400e+01  m� for   9.000e-02 g
+	  6.000e+02  specific area, m²/g
+	  5.400e+01  m² for   9.000e-02 g
 
 
 Hfo_s         
@@ -3574,16 +3553,15 @@ Hfo_w
 
                                        pH  =   7.500      Charge balance
                                        pe  =  12.237      Adjusted to redox equilibrium
-      Specific Conductance (�S/cm,  25�C)  = 9861
-                          Density (g/cm�)  =   1.00265
+      Specific Conductance (µS/cm,  25°C)  = 9861
+                          Density (g/cm³)  =   1.00265
                                Volume (L)  =   1.00583
+                        Viscosity (mPa s)  =   0.89480
                         Activity of water  =   0.997
                  Ionic strength (mol/kgw)  =   1.000e-01
                        Mass of water (kg)  =   1.000e+00
                  Total alkalinity (eq/kg)  =   1.631e-06
-                    Total carbon (mol/kg)  =   0.000e+00
-                       Total CO2 (mol/kg)  =   0.000e+00
-                         Temperature (�C)  =  25.00
+                         Temperature (°C)  =  25.00
                   Electrical balance (eq)  =  -2.288e-05
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.01
                                Iterations  =  23
@@ -3593,7 +3571,7 @@ Hfo_w
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm�/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
    OH-             4.189e-07   3.190e-07    -6.378    -6.496    -0.118     -3.73
    H+              3.831e-08   3.162e-08    -7.417    -7.500    -0.083      0.00
@@ -3673,12 +3651,12 @@ Diffuse Double Layer Surface-Complexation Model
 
 Hfo           
 	  2.080e-05  Surface charge, eq
-	  3.717e-02  sigma, C/m�
+	  3.717e-02  sigma, C/m²
 	  4.535e-02  psi, V
 	 -1.765e+00  -F*psi/RT
 	  1.711e-01  exp(-F*psi/RT)
-	  6.000e+02  specific area, m�/g
-	  5.400e+01  m� for   9.000e-02 g
+	  6.000e+02  specific area, m²/g
+	  5.400e+01  m² for   9.000e-02 g
 
 
 Hfo_s         
@@ -3713,16 +3691,15 @@ Hfo_w
 
                                        pH  =   7.750      Charge balance
                                        pe  =  11.951      Adjusted to redox equilibrium
-      Specific Conductance (�S/cm,  25�C)  = 9862
-                          Density (g/cm�)  =   1.00265
+      Specific Conductance (µS/cm,  25°C)  = 9862
+                          Density (g/cm³)  =   1.00265
                                Volume (L)  =   1.00583
+                        Viscosity (mPa s)  =   0.89480
                         Activity of water  =   0.997
                  Ionic strength (mol/kgw)  =   1.000e-01
                        Mass of water (kg)  =   1.000e+00
                  Total alkalinity (eq/kg)  =   2.832e-06
-                    Total carbon (mol/kg)  =   0.000e+00
-                       Total CO2 (mol/kg)  =   0.000e+00
-                         Temperature (�C)  =  25.00
+                         Temperature (°C)  =  25.00
                   Electrical balance (eq)  =  -2.080e-05
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.01
                                Iterations  =  23
@@ -3732,7 +3709,7 @@ Hfo_w
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm�/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
    OH-             7.448e-07   5.672e-07    -6.128    -6.246    -0.118     -3.73
    H+              2.155e-08   1.778e-08    -7.667    -7.750    -0.083      0.00
@@ -3812,12 +3789,12 @@ Diffuse Double Layer Surface-Complexation Model
 
 Hfo           
 	  1.854e-05  Surface charge, eq
-	  3.313e-02  sigma, C/m�
+	  3.313e-02  sigma, C/m²
 	  4.129e-02  psi, V
 	 -1.607e+00  -F*psi/RT
 	  2.004e-01  exp(-F*psi/RT)
-	  6.000e+02  specific area, m�/g
-	  5.400e+01  m� for   9.000e-02 g
+	  6.000e+02  specific area, m²/g
+	  5.400e+01  m² for   9.000e-02 g
 
 
 Hfo_s         
@@ -3852,26 +3829,25 @@ Hfo_w
 
                                        pH  =   8.000      Charge balance
                                        pe  =  11.666      Adjusted to redox equilibrium
-      Specific Conductance (�S/cm,  25�C)  = 9862
-                          Density (g/cm�)  =   1.00265
+      Specific Conductance (µS/cm,  25°C)  = 9862
+                          Density (g/cm³)  =   1.00265
                                Volume (L)  =   1.00583
+                        Viscosity (mPa s)  =   0.89480
                         Activity of water  =   0.997
                  Ionic strength (mol/kgw)  =   1.000e-01
                        Mass of water (kg)  =   1.000e+00
                  Total alkalinity (eq/kg)  =   4.948e-06
-                    Total carbon (mol/kg)  =   0.000e+00
-                       Total CO2 (mol/kg)  =   0.000e+00
-                         Temperature (�C)  =  25.00
+                         Temperature (°C)  =  25.00
                   Electrical balance (eq)  =  -1.854e-05
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.01
-                               Iterations  =  24
+                               Iterations  =  25
                                   Total H  = 1.110127e+02
                                   Total O  = 5.580635e+01
 
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm�/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
    OH-             1.325e-06   1.009e-06    -5.878    -5.996    -0.118     -3.73
    H+              1.212e-08   1.000e-08    -7.917    -8.000    -0.083      0.00
@@ -3890,8 +3866,8 @@ N(5)          1.000e-01
 Na            9.993e-02
    Na+             9.993e-02   7.845e-02    -1.000    -1.105    -0.105     -1.09
    NaOH            7.734e-18   7.914e-18   -17.112   -17.102     0.010     (0)  
-O(0)          7.447e-08
-   O2              3.724e-08   3.810e-08    -7.429    -7.419     0.010     30.40
+O(0)          7.448e-08
+   O2              3.724e-08   3.811e-08    -7.429    -7.419     0.010     30.40
 Zn            2.762e-05
    Zn+2            2.514e-05   9.458e-06    -4.600    -5.024    -0.425    -24.68
    ZnOH+           1.323e-06   1.033e-06    -5.878    -5.986    -0.107     (0)  
@@ -3931,7 +3907,3 @@ End of simulation.
 Reading input data for simulation 34.
 -------------------------------------
 
--------------------------------
-End of Run after 0.035 Seconds.
--------------------------------
-
diff --git a/ex8.sel b/ex8.sel
index 61578dca..133aaa03 100644
--- a/ex8.sel
+++ b/ex8.sel
@@ -12,11 +12,11 @@
           15	       react	           1	         -99	           0	           1	         7.5	     12.2374	         -99	      25.000	 3.80557e-07	   0.0999953	           1	-1.01328e-05	 -0.00506665	  1.1918e-09	  4.0447e-09	  9.4738e-08	
           16	       react	           1	         -99	           0	           1	        7.75	     11.9517	         -99	      25.000	 7.23295e-07	   0.0999982	           1	-4.96214e-06	 -0.00248112	  4.2167e-10	  4.0771e-09	  9.5483e-08	
           17	       react	           1	         -99	           0	           1	           8	      11.666	         -99	      25.000	  1.3124e-06	    0.100001	           1	 -1.7871e-08	 -8.9354e-06	  1.4817e-10	  4.0887e-09	  9.5749e-08	
-          20	       react	           2	         -99	           0	           1	           5	     15.0946	         -99	      25.000	-1.21096e-05	    0.100042	    0.999998	-0.000112354	  -0.0562096	  9.9686e-05	  1.3167e-08	  2.9577e-07	
+          20	       react	           2	         -99	           0	           1	           5	     15.0945	         -99	      25.000	-1.21096e-05	    0.100042	    0.999998	-0.000112354	  -0.0562096	  9.9686e-05	  1.3167e-08	  2.9577e-07	
           21	       react	           2	         -99	           0	           1	        5.25	     14.8088	         -99	      25.000	-6.80176e-06	     0.10005	    0.999998	-9.68903e-05	  -0.0484692	  9.9221e-05	  3.6026e-08	  7.3398e-07	
           22	       react	           2	         -99	           0	           1	         5.5	     14.5231	         -99	      25.000	-3.81085e-06	    0.100056	    0.999998	-8.25933e-05	   -0.041314	  9.8302e-05	  9.7147e-08	  1.5849e-06	
           23	       react	           2	         -99	           0	           1	        5.75	     14.2374	         -99	      25.000	 -2.1182e-06	    0.100062	    0.999999	-6.96993e-05	   -0.034862	  9.6949e-05	  2.5852e-07	  2.7639e-06	
-          24	       react	           2	         -99	           0	           1	           6	     13.9517	         -99	      25.000	-1.14729e-06	    0.100066	    0.999999	-5.82072e-05	  -0.0291122	  9.5439e-05	  6.8198e-07	  3.8284e-06	
+          24	       react	           2	         -99	           0	           1	           6	     13.9517	         -99	      25.000	-1.14729e-06	    0.100066	    0.999999	-5.82071e-05	  -0.0291122	  9.5439e-05	  6.8198e-07	  3.8284e-06	
           25	       react	           2	         -99	           0	           1	        6.25	      13.666	         -99	      25.000	-5.67452e-07	    0.100069	    0.999999	 -4.8109e-05	  -0.0240603	  9.3655e-05	  1.7788e-06	  4.4775e-06	
           26	       react	           2	         -99	           0	           1	         6.5	     13.3802	         -99	      25.000	-1.82222e-07	    0.100071	           1	-3.95664e-05	  -0.0197871	  9.0590e-05	  4.4736e-06	  4.7812e-06	
           27	       react	           2	         -99	           0	           1	        6.75	     13.0945	         -99	      25.000	 1.33839e-07	    0.100068	           1	-3.28749e-05	  -0.0164401	  8.4578e-05	  1.0254e-05	  4.9050e-06	
diff --git a/ex9.out b/ex9.out
index 76ecda41..23b36fe8 100644
--- a/ex9.out
+++ b/ex9.out
@@ -178,17 +178,16 @@ Initial solution 1.
 
                                        pH  =   7.000    
                                        pe  =  13.629      Equilibrium with O2(g)
-      Specific Conductance (�S/cm,  25�C)  = 1192
-                          Density (g/cm�)  =   0.99747
+      Specific Conductance (µS/cm,  25°C)  = 1192
+                          Density (g/cm³)  =   0.99747
                                Volume (L)  =   1.00315
+                        Viscosity (mPa s)  =   0.89124
                         Activity of water  =   1.000
                  Ionic strength (mol/kgw)  =   1.030e-02
                        Mass of water (kg)  =   1.000e+00
-                 Total alkalinity (eq/kg)  =   2.313e-07
-                    Total carbon (mol/kg)  =   0.000e+00
-                       Total CO2 (mol/kg)  =   0.000e+00
-                         Temperature (�C)  =  25.00
-                  Electrical balance (eq)  =   3.500e-18
+                 Total alkalinity (eq/kg)  =   2.310e-07
+                         Temperature (°C)  =  25.00
+                  Electrical balance (eq)  =   5.834e-18
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
                                Iterations  =   9
                                   Total H  = 1.110124e+02
@@ -197,7 +196,7 @@ Initial solution 1.
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm�/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
    OH-             1.126e-07   1.012e-07    -6.949    -6.995    -0.046     -4.03
    H+              1.096e-07   1.000e-07    -6.960    -7.000    -0.040      0.00
@@ -205,6 +204,7 @@ Initial solution 1.
 Cl            1.020e-02
    Cl-             1.020e-02   9.174e-03    -1.991    -2.037    -0.046     18.14
    Fe_diCl+        9.148e-07   8.240e-07    -6.039    -6.084    -0.045     (0)  
+   HCl             3.129e-10   3.160e-10    -9.505    -9.500     0.004     (0)  
 Fe_di         1.000e-04
    Fe_di+2         9.886e-05   6.507e-05    -4.005    -4.187    -0.182     (0)  
    Fe_diCl+        9.148e-07   8.240e-07    -6.039    -6.084    -0.045     (0)  
@@ -235,8 +235,8 @@ Beginning of batch-reaction calculations.
 
 Reaction step 1.
 
-WARNING: Negative moles in solution for Fe_tri, -6.101497e-06. Recovering...
-WARNING: Negative moles in solution for Fe_tri, -1.392301e-06. Recovering...
+WARNING: Negative moles in solution 1 for Fe_tri, -6.102356e-06. Recovering...
+WARNING: Negative moles in solution 1 for Fe_tri, -1.391921e-06. Recovering...
 Using solution 1.	
 Using pure phase assemblage 1.	
 Using kinetics 1.	
@@ -247,7 +247,7 @@ Kinetics 1.
 
 	Rate name       Delta Moles Total Moles   Reactant        Coefficient
 
-	Fe_di_ox         -1.066e-06   1.000e+00   Fe_di                    -1
+	Fe_di_ox         -1.067e-06   1.000e+00   Fe_di                    -1
 	                                          Fe_tri                    1
 
 -------------------------------Phase assemblage--------------------------------
@@ -255,7 +255,7 @@ Kinetics 1.
                                                       Moles in assemblage
 Phase               SI  log IAP  log K(T, P)   Initial       Final       Delta
 
-O2(g)            -0.67    -3.56     -2.89    1.000e+01   1.000e+01  -2.665e-07
+O2(g)            -0.67    -3.56     -2.89    1.000e+01   1.000e+01  -2.669e-07
 
 -----------------------------Solution composition------------------------------
 
@@ -263,63 +263,63 @@ O2(g)            -0.67    -3.56     -2.89    1.000e+01   1.000e+01  -2.665e-07
 
 	Cl                1.020e-02   1.020e-02
 	Fe_di             9.893e-05   9.893e-05
-	Fe_tri            1.066e-06   1.066e-06
+	Fe_tri            1.067e-06   1.067e-06
 	Na                1.000e-02   1.000e-02
 
 ----------------------------Description of solution----------------------------
 
-                                       pH  =   6.044      Charge balance
+                                       pH  =   6.045      Charge balance
                                        pe  =  14.585      Adjusted to redox equilibrium
-      Specific Conductance (�S/cm,  25�C)  = 1192
-                          Density (g/cm�)  =   0.99747
+      Specific Conductance (µS/cm,  25°C)  = 1192
+                          Density (g/cm³)  =   0.99747
                                Volume (L)  =   1.00315
+                        Viscosity (mPa s)  =   0.89124
                         Activity of water  =   1.000
                  Ionic strength (mol/kgw)  =   1.030e-02
                        Mass of water (kg)  =   1.000e+00
-                 Total alkalinity (eq/kg)  =   1.297e-06
-                    Total carbon (mol/kg)  =   0.000e+00
-                       Total CO2 (mol/kg)  =   0.000e+00
-                         Temperature (�C)  =  25.00
-                  Electrical balance (eq)  =   7.978e-16
+                 Total alkalinity (eq/kg)  =   1.298e-06
+                         Temperature (°C)  =  25.00
+                  Electrical balance (eq)  =   8.157e-16
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
-                               Iterations  = 208
+                               Iterations  = 208 (195 overall)
                                   Total H  = 1.110124e+02
                                   Total O  = 5.550676e+01
 
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm�/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
-   H+              9.895e-07   9.029e-07    -6.005    -6.044    -0.040      0.00
-   OH-             1.247e-08   1.121e-08    -7.904    -7.951    -0.046     -4.03
+   H+              9.887e-07   9.021e-07    -6.005    -6.045    -0.040      0.00
+   OH-             1.248e-08   1.122e-08    -7.904    -7.950    -0.046     -4.03
    H2O             5.551e+01   9.997e-01     1.744    -0.000     0.000     18.07
 Cl            1.020e-02
    Cl-             1.020e-02   9.174e-03    -1.991    -2.037    -0.046     18.14
    Fe_diCl+        9.069e-07   8.169e-07    -6.042    -6.088    -0.045     (0)  
-   Fe_triCl+2      1.362e-13   8.965e-14   -12.866   -13.047    -0.182     (0)  
-   Fe_triCl2+      4.079e-15   3.674e-15   -14.389   -14.435    -0.045     (0)  
-   Fe_triCl3       3.362e-18   3.370e-18   -17.473   -17.472     0.001     (0)  
+   HCl             2.822e-09   2.851e-09    -8.549    -8.545     0.004     (0)  
+   Fe_triCl+2      1.361e-13   8.960e-14   -12.866   -13.048    -0.182     (0)  
+   Fe_triCl2+      4.076e-15   3.672e-15   -14.390   -14.435    -0.045     (0)  
+   Fe_triCl3       3.360e-18   3.368e-18   -17.474   -17.473     0.001     (0)  
 Fe_di         9.893e-05
    Fe_di+2         9.800e-05   6.450e-05    -4.009    -4.190    -0.182     (0)  
    Fe_diCl+        9.069e-07   8.169e-07    -6.042    -6.088    -0.045     (0)  
-   Fe_diOH+        2.507e-08   2.259e-08    -7.601    -7.646    -0.045     (0)  
-Fe_tri        1.066e-06
-   Fe_tri(OH)2+    9.416e-07   8.481e-07    -6.026    -6.072    -0.045     (0)  
-   Fe_tri(OH)3     1.207e-07   1.210e-07    -6.918    -6.917     0.001     (0)  
-   Fe_triOH+2      3.514e-09   2.313e-09    -8.454    -8.636    -0.182     (0)  
-   Fe_tri(OH)4-    1.356e-10   1.221e-10    -9.868    -9.913    -0.045     (0)  
-   Fe_tri+3        8.292e-13   3.236e-13   -12.081   -12.490    -0.409     (0)  
-   Fe_triCl+2      1.362e-13   8.965e-14   -12.866   -13.047    -0.182     (0)  
-   Fe_triCl2+      4.079e-15   3.674e-15   -14.389   -14.435    -0.045     (0)  
-   Fe_tri2(OH)2+4   7.673e-16   1.440e-16   -15.115   -15.842    -0.727     (0)  
-   Fe_triCl3       3.362e-18   3.370e-18   -17.473   -17.472     0.001     (0)  
-   Fe_tri3(OH)4+5   3.484e-19   2.552e-20   -18.458   -19.593    -1.135     (0)  
+   Fe_diOH+        2.510e-08   2.260e-08    -7.600    -7.646    -0.045     (0)  
+Fe_tri        1.067e-06
+   Fe_tri(OH)2+    9.427e-07   8.491e-07    -6.026    -6.071    -0.045     (0)  
+   Fe_tri(OH)3     1.209e-07   1.212e-07    -6.917    -6.916     0.001     (0)  
+   Fe_triOH+2      3.515e-09   2.314e-09    -8.454    -8.636    -0.182     (0)  
+   Fe_tri(OH)4-    1.360e-10   1.225e-10    -9.866    -9.912    -0.045     (0)  
+   Fe_tri+3        8.288e-13   3.234e-13   -12.082   -12.490    -0.409     (0)  
+   Fe_triCl+2      1.361e-13   8.960e-14   -12.866   -13.048    -0.182     (0)  
+   Fe_triCl2+      4.076e-15   3.672e-15   -14.390   -14.435    -0.045     (0)  
+   Fe_tri2(OH)2+4   7.678e-16   1.441e-16   -15.115   -15.841    -0.727     (0)  
+   Fe_triCl3       3.360e-18   3.368e-18   -17.474   -17.473     0.001     (0)  
+   Fe_tri3(OH)4+5   3.491e-19   2.556e-20   -18.457   -19.592    -1.135     (0)  
 H(0)          0.000e+00
    H2              0.000e+00   0.000e+00   -44.410   -44.409     0.001     28.61
 Na            1.000e-02
    Na+             1.000e-02   9.022e-03    -2.000    -2.045    -0.045     -1.38
-   NaOH            1.009e-20   1.011e-20   -19.996   -19.995     0.001     (0)  
+   NaOH            1.010e-20   1.012e-20   -19.996   -19.995     0.001     (0)  
 O(0)          5.465e-04
    O2              2.732e-04   2.739e-04    -3.563    -3.562     0.001     30.40
 
@@ -348,7 +348,7 @@ Kinetics 1.
 
 	Rate name       Delta Moles Total Moles   Reactant        Coefficient
 
-	Fe_di_ox         -7.416e-07   1.000e+00   Fe_di                    -1
+	Fe_di_ox         -7.429e-07   1.000e+00   Fe_di                    -1
 	                                          Fe_tri                    1
 
 -------------------------------Phase assemblage--------------------------------
@@ -356,7 +356,7 @@ Kinetics 1.
                                                       Moles in assemblage
 Phase               SI  log IAP  log K(T, P)   Initial       Final       Delta
 
-O2(g)            -0.67    -3.56     -2.89    1.000e+01   1.000e+01  -1.854e-07
+O2(g)            -0.67    -3.56     -2.89    1.000e+01   1.000e+01  -1.858e-07
 
 -----------------------------Solution composition------------------------------
 
@@ -364,24 +364,23 @@ O2(g)            -0.67    -3.56     -2.89    1.000e+01   1.000e+01  -1.854e-07
 
 	Cl                1.020e-02   1.020e-02
 	Fe_di             9.819e-05   9.819e-05
-	Fe_tri            1.808e-06   1.808e-06
+	Fe_tri            1.810e-06   1.810e-06
 	Na                1.000e-02   1.000e-02
 
 ----------------------------Description of solution----------------------------
 
                                        pH  =   5.807      Charge balance
                                        pe  =  14.823      Adjusted to redox equilibrium
-      Specific Conductance (�S/cm,  25�C)  = 1192
-                          Density (g/cm�)  =   0.99747
+      Specific Conductance (µS/cm,  25°C)  = 1192
+                          Density (g/cm³)  =   0.99747
                                Volume (L)  =   1.00315
+                        Viscosity (mPa s)  =   0.89124
                         Activity of water  =   1.000
                  Ionic strength (mol/kgw)  =   1.030e-02
                        Mass of water (kg)  =   1.000e+00
-                 Total alkalinity (eq/kg)  =   2.039e-06
-                    Total carbon (mol/kg)  =   0.000e+00
-                       Total CO2 (mol/kg)  =   0.000e+00
-                         Temperature (�C)  =  25.00
-                  Electrical balance (eq)  =   8.026e-16
+                 Total alkalinity (eq/kg)  =   2.041e-06
+                         Temperature (°C)  =  25.00
+                  Electrical balance (eq)  =   8.186e-16
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
                                Iterations  =  27
                                   Total H  = 1.110124e+02
@@ -390,37 +389,38 @@ O2(g)            -0.67    -3.56     -2.89    1.000e+01   1.000e+01  -1.854e-07
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm�/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
-   H+              1.711e-06   1.561e-06    -5.767    -5.807    -0.040      0.00
-   OH-             7.211e-09   6.481e-09    -8.142    -8.188    -0.046     -4.03
+   H+              1.710e-06   1.560e-06    -5.767    -5.807    -0.040      0.00
+   OH-             7.217e-09   6.487e-09    -8.142    -8.188    -0.046     -4.03
    H2O             5.551e+01   9.997e-01     1.744    -0.000     0.000     18.07
 Cl            1.020e-02
    Cl-             1.020e-02   9.174e-03    -1.991    -2.037    -0.046     18.14
    Fe_diCl+        9.002e-07   8.108e-07    -6.046    -6.091    -0.045     (0)  
-   Fe_triCl+2      7.235e-13   4.762e-13   -12.141   -12.322    -0.182     (0)  
-   Fe_triCl2+      2.167e-14   1.951e-14   -13.664   -13.710    -0.045     (0)  
-   Fe_triCl3       1.786e-17   1.790e-17   -16.748   -16.747     0.001     (0)  
+   HCl             4.880e-09   4.929e-09    -8.312    -8.307     0.004     (0)  
+   Fe_triCl+2      7.232e-13   4.760e-13   -12.141   -12.322    -0.182     (0)  
+   Fe_triCl2+      2.166e-14   1.951e-14   -13.664   -13.710    -0.045     (0)  
+   Fe_triCl3       1.785e-17   1.790e-17   -16.748   -16.747     0.001     (0)  
 Fe_di         9.819e-05
    Fe_di+2         9.728e-05   6.403e-05    -4.012    -4.194    -0.182     (0)  
    Fe_diCl+        9.002e-07   8.108e-07    -6.046    -6.091    -0.045     (0)  
-   Fe_diOH+        1.439e-08   1.296e-08    -7.842    -7.887    -0.045     (0)  
-Fe_tri        1.808e-06
-   Fe_tri(OH)2+    1.673e-06   1.507e-06    -5.777    -5.822    -0.045     (0)  
-   Fe_tri(OH)3     1.240e-07   1.243e-07    -6.907    -6.906     0.001     (0)  
-   Fe_triOH+2      1.080e-08   7.106e-09    -7.967    -8.148    -0.182     (0)  
-   Fe_tri(OH)4-    8.057e-11   7.257e-11   -10.094   -10.139    -0.045     (0)  
-   Fe_tri+3        4.405e-12   1.719e-12   -11.356   -11.765    -0.409     (0)  
-   Fe_triCl+2      7.235e-13   4.762e-13   -12.141   -12.322    -0.182     (0)  
-   Fe_triCl2+      2.167e-14   1.951e-14   -13.664   -13.710    -0.045     (0)  
-   Fe_tri2(OH)2+4   7.241e-15   1.359e-15   -14.140   -14.867    -0.727     (0)  
-   Fe_triCl3       1.786e-17   1.790e-17   -16.748   -16.747     0.001     (0)  
-   Fe_tri3(OH)4+5   5.841e-18   4.278e-19   -17.234   -18.369    -1.135     (0)  
+   Fe_diOH+        1.441e-08   1.298e-08    -7.841    -7.887    -0.045     (0)  
+Fe_tri        1.810e-06
+   Fe_tri(OH)2+    1.675e-06   1.509e-06    -5.776    -5.821    -0.045     (0)  
+   Fe_tri(OH)3     1.243e-07   1.246e-07    -6.906    -6.905     0.001     (0)  
+   Fe_triOH+2      1.080e-08   7.109e-09    -7.967    -8.148    -0.182     (0)  
+   Fe_tri(OH)4-    8.083e-11   7.281e-11   -10.092   -10.138    -0.045     (0)  
+   Fe_tri+3        4.403e-12   1.718e-12   -11.356   -11.765    -0.409     (0)  
+   Fe_triCl+2      7.232e-13   4.760e-13   -12.141   -12.322    -0.182     (0)  
+   Fe_triCl2+      2.166e-14   1.951e-14   -13.664   -13.710    -0.045     (0)  
+   Fe_tri2(OH)2+4   7.248e-15   1.360e-15   -14.140   -14.866    -0.727     (0)  
+   Fe_triCl3       1.785e-17   1.790e-17   -16.748   -16.747     0.001     (0)  
+   Fe_tri3(OH)4+5   5.855e-18   4.288e-19   -17.232   -18.368    -1.135     (0)  
 H(0)          0.000e+00
    H2              0.000e+00   0.000e+00   -44.410   -44.409     0.001     28.61
 Na            1.000e-02
    Na+             1.000e-02   9.022e-03    -2.000    -2.045    -0.045     -1.38
-   NaOH            5.833e-21   5.847e-21   -20.234   -20.233     0.001     (0)  
+   NaOH            5.838e-21   5.852e-21   -20.234   -20.233     0.001     (0)  
 O(0)          5.465e-04
    O2              2.732e-04   2.739e-04    -3.563    -3.562     0.001     30.40
 
@@ -428,7 +428,7 @@ O(0)          5.465e-04
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
-  Goethite          6.65      5.65   -1.00  Fe_triOOH
+  Goethite          6.66      5.66   -1.00  Fe_triOOH
   H2(g)           -41.31    -44.41   -3.10  H2
   H2O(g)           -1.50     -0.00    1.50  H2O
   Halite           -5.65     -4.08    1.57  NaCl
@@ -449,7 +449,7 @@ Kinetics 1.
 
 	Rate name       Delta Moles Total Moles   Reactant        Coefficient
 
-	Fe_di_ox         -1.626e-06   1.000e+00   Fe_di                    -1
+	Fe_di_ox         -1.629e-06   1.000e+00   Fe_di                    -1
 	                                          Fe_tri                    1
 
 -------------------------------Phase assemblage--------------------------------
@@ -457,32 +457,31 @@ Kinetics 1.
                                                       Moles in assemblage
 Phase               SI  log IAP  log K(T, P)   Initial       Final       Delta
 
-O2(g)            -0.67    -3.56     -2.89    1.000e+01   1.000e+01  -4.065e-07
+O2(g)            -0.67    -3.56     -2.89    1.000e+01   1.000e+01  -4.073e-07
 
 -----------------------------Solution composition------------------------------
 
 	Elements           Molality       Moles
 
 	Cl                1.020e-02   1.020e-02
-	Fe_di             9.657e-05   9.657e-05
-	Fe_tri            3.433e-06   3.433e-06
+	Fe_di             9.656e-05   9.656e-05
+	Fe_tri            3.439e-06   3.439e-06
 	Na                1.000e-02   1.000e-02
 
 ----------------------------Description of solution----------------------------
 
                                        pH  =   5.522      Charge balance
-                                       pe  =  15.108      Adjusted to redox equilibrium
-      Specific Conductance (�S/cm,  25�C)  = 1193
-                          Density (g/cm�)  =   0.99747
+                                       pe  =  15.107      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm,  25°C)  = 1193
+                          Density (g/cm³)  =   0.99747
                                Volume (L)  =   1.00315
+                        Viscosity (mPa s)  =   0.89124
                         Activity of water  =   1.000
                  Ionic strength (mol/kgw)  =   1.029e-02
                        Mass of water (kg)  =   1.000e+00
-                 Total alkalinity (eq/kg)  =   3.665e-06
-                    Total carbon (mol/kg)  =   0.000e+00
-                       Total CO2 (mol/kg)  =   0.000e+00
-                         Temperature (�C)  =  25.00
-                  Electrical balance (eq)  =   8.949e-16
+                 Total alkalinity (eq/kg)  =   3.670e-06
+                         Temperature (°C)  =  25.00
+                  Electrical balance (eq)  =   9.113e-16
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
                                Iterations  =  67
                                   Total H  = 1.110124e+02
@@ -491,37 +490,38 @@ O2(g)            -0.67    -3.56     -2.89    1.000e+01   1.000e+01  -4.065e-07
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm�/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
-   H+              3.298e-06   3.009e-06    -5.482    -5.522    -0.040      0.00
-   OH-             3.741e-09   3.362e-09    -8.427    -8.473    -0.046     -4.03
+   H+              3.295e-06   3.006e-06    -5.482    -5.522    -0.040      0.00
+   OH-             3.745e-09   3.366e-09    -8.427    -8.473    -0.046     -4.03
    H2O             5.551e+01   9.997e-01     1.744    -0.000     0.000     18.07
 Cl            1.020e-02
    Cl-             1.020e-02   9.174e-03    -1.991    -2.037    -0.046     18.14
-   Fe_diCl+        8.854e-07   7.975e-07    -6.053    -6.098    -0.045     (0)  
-   Fe_triCl+2      5.249e-12   3.455e-12   -11.280   -11.462    -0.182     (0)  
+   Fe_diCl+        8.853e-07   7.975e-07    -6.053    -6.098    -0.045     (0)  
+   HCl             9.406e-09   9.501e-09    -8.027    -8.022     0.004     (0)  
+   Fe_triCl+2      5.248e-12   3.454e-12   -11.280   -11.462    -0.182     (0)  
    Fe_triCl2+      1.572e-13   1.416e-13   -12.804   -12.849    -0.045     (0)  
-   Fe_triCl3       1.296e-16   1.299e-16   -15.887   -15.886     0.001     (0)  
-Fe_di         9.657e-05
-   Fe_di+2         9.567e-05   6.298e-05    -4.019    -4.201    -0.182     (0)  
-   Fe_diCl+        8.854e-07   7.975e-07    -6.053    -6.098    -0.045     (0)  
-   Fe_diOH+        7.345e-09   6.616e-09    -8.134    -8.179    -0.045     (0)  
-Fe_tri        3.433e-06
-   Fe_tri(OH)2+    3.267e-06   2.943e-06    -5.486    -5.531    -0.045     (0)  
-   Fe_tri(OH)3     1.256e-07   1.259e-07    -6.901    -6.900     0.001     (0)  
-   Fe_triOH+2      4.064e-08   2.675e-08    -7.391    -7.573    -0.182     (0)  
-   Fe_tri(OH)4-    4.236e-11   3.815e-11   -10.373   -10.418    -0.045     (0)  
-   Fe_tri+3        3.196e-11   1.247e-11   -10.495   -10.904    -0.409     (0)  
-   Fe_triCl+2      5.249e-12   3.455e-12   -11.280   -11.462    -0.182     (0)  
+   Fe_triCl3       1.296e-16   1.299e-16   -15.888   -15.887     0.001     (0)  
+Fe_di         9.656e-05
+   Fe_di+2         9.567e-05   6.297e-05    -4.019    -4.201    -0.182     (0)  
+   Fe_diCl+        8.853e-07   7.975e-07    -6.053    -6.098    -0.045     (0)  
+   Fe_diOH+        7.351e-09   6.622e-09    -8.134    -8.179    -0.045     (0)  
+Fe_tri        3.439e-06
+   Fe_tri(OH)2+    3.272e-06   2.947e-06    -5.485    -5.531    -0.045     (0)  
+   Fe_tri(OH)3     1.260e-07   1.263e-07    -6.900    -6.899     0.001     (0)  
+   Fe_triOH+2      4.067e-08   2.677e-08    -7.391    -7.572    -0.182     (0)  
+   Fe_tri(OH)4-    4.251e-11   3.829e-11   -10.372   -10.417    -0.045     (0)  
+   Fe_tri+3        3.195e-11   1.247e-11   -10.496   -10.904    -0.409     (0)  
+   Fe_triCl+2      5.248e-12   3.454e-12   -11.280   -11.462    -0.182     (0)  
    Fe_triCl2+      1.572e-13   1.416e-13   -12.804   -12.849    -0.045     (0)  
-   Fe_tri2(OH)2+4   1.026e-13   1.926e-14   -12.989   -13.715    -0.727     (0)  
-   Fe_tri3(OH)4+5   1.616e-16   1.184e-17   -15.791   -16.927    -1.135     (0)  
-   Fe_triCl3       1.296e-16   1.299e-16   -15.887   -15.886     0.001     (0)  
+   Fe_tri2(OH)2+4   1.027e-13   1.929e-14   -12.988   -13.715    -0.727     (0)  
+   Fe_tri3(OH)4+5   1.621e-16   1.188e-17   -15.790   -16.925    -1.135     (0)  
+   Fe_triCl3       1.296e-16   1.299e-16   -15.888   -15.887     0.001     (0)  
 H(0)          0.000e+00
    H2              0.000e+00   0.000e+00   -44.410   -44.409     0.001     28.61
 Na            1.000e-02
    Na+             1.000e-02   9.022e-03    -2.000    -2.045    -0.045     -1.38
-   NaOH            3.026e-21   3.034e-21   -20.519   -20.518     0.001     (0)  
+   NaOH            3.029e-21   3.036e-21   -20.519   -20.518     0.001     (0)  
 O(0)          5.465e-04
    O2              2.732e-04   2.739e-04    -3.563    -3.562     0.001     30.40
 
@@ -550,7 +550,7 @@ Kinetics 1.
 
 	Rate name       Delta Moles Total Moles   Reactant        Coefficient
 
-	Fe_di_ox         -1.967e-06   1.000e+00   Fe_di                    -1
+	Fe_di_ox         -1.971e-06   1.000e+00   Fe_di                    -1
 	                                          Fe_tri                    1
 
 -------------------------------Phase assemblage--------------------------------
@@ -558,32 +558,31 @@ Kinetics 1.
                                                       Moles in assemblage
 Phase               SI  log IAP  log K(T, P)   Initial       Final       Delta
 
-O2(g)            -0.67    -3.56     -2.89    1.000e+01   1.000e+01  -4.919e-07
+O2(g)            -0.67    -3.56     -2.89    1.000e+01   1.000e+01  -4.928e-07
 
 -----------------------------Solution composition------------------------------
 
 	Elements           Molality       Moles
 
 	Cl                1.020e-02   1.020e-02
-	Fe_di             9.460e-05   9.460e-05
-	Fe_tri            5.400e-06   5.400e-06
+	Fe_di             9.459e-05   9.459e-05
+	Fe_tri            5.410e-06   5.410e-06
 	Na                1.000e-02   1.000e-02
 
 ----------------------------Description of solution----------------------------
 
                                        pH  =   5.324      Charge balance
-                                       pe  =  15.306      Adjusted to redox equilibrium
-      Specific Conductance (�S/cm,  25�C)  = 1194
-                          Density (g/cm�)  =   0.99747
+                                       pe  =  15.305      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm,  25°C)  = 1194
+                          Density (g/cm³)  =   0.99747
                                Volume (L)  =   1.00315
+                        Viscosity (mPa s)  =   0.89124
                         Activity of water  =   1.000
                  Ionic strength (mol/kgw)  =   1.029e-02
                        Mass of water (kg)  =   1.000e+00
-                 Total alkalinity (eq/kg)  =   5.632e-06
-                    Total carbon (mol/kg)  =   0.000e+00
-                       Total CO2 (mol/kg)  =   0.000e+00
-                         Temperature (�C)  =  25.00
-                  Electrical balance (eq)  =   6.869e-15
+                 Total alkalinity (eq/kg)  =   5.641e-06
+                         Temperature (°C)  =  25.00
+                  Electrical balance (eq)  =   6.893e-15
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
                                Iterations  =  26
                                   Total H  = 1.110124e+02
@@ -592,37 +591,38 @@ O2(g)            -0.67    -3.56     -2.89    1.000e+01   1.000e+01  -4.919e-07
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm�/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
-   H+              5.200e-06   4.745e-06    -5.284    -5.324    -0.040      0.00
-   OH-             2.373e-09   2.132e-09    -8.625    -8.671    -0.046     -4.03
+   H+              5.195e-06   4.740e-06    -5.284    -5.324    -0.040      0.00
+   OH-             2.375e-09   2.134e-09    -8.624    -8.671    -0.046     -4.03
    H2O             5.551e+01   9.997e-01     1.744    -0.000     0.000     18.07
 Cl            1.020e-02
    Cl-             1.020e-02   9.174e-03    -1.991    -2.037    -0.046     18.14
-   Fe_diCl+        8.674e-07   7.813e-07    -6.062    -6.107    -0.045     (0)  
+   Fe_diCl+        8.673e-07   7.812e-07    -6.062    -6.107    -0.045     (0)  
+   HCl             1.483e-08   1.498e-08    -7.829    -7.824     0.004     (0)  
    Fe_triCl+2      2.066e-11   1.360e-11   -10.685   -10.866    -0.182     (0)  
-   Fe_triCl2+      6.189e-13   5.574e-13   -12.208   -12.254    -0.045     (0)  
-   Fe_triCl3       5.102e-16   5.114e-16   -15.292   -15.291     0.001     (0)  
-Fe_di         9.460e-05
-   Fe_di+2         9.373e-05   6.170e-05    -4.028    -4.210    -0.182     (0)  
-   Fe_diCl+        8.674e-07   7.813e-07    -6.062    -6.107    -0.045     (0)  
-   Fe_diOH+        4.563e-09   4.110e-09    -8.341    -8.386    -0.045     (0)  
-Fe_tri        5.400e-06
-   Fe_tri(OH)2+    5.172e-06   4.659e-06    -5.286    -5.332    -0.045     (0)  
-   Fe_tri(OH)3     1.262e-07   1.265e-07    -6.899    -6.898     0.001     (0)  
-   Fe_triOH+2      1.015e-07   6.678e-08    -6.994    -7.175    -0.182     (0)  
-   Fe_tri+3        1.258e-10   4.910e-11    -9.900   -10.309    -0.409     (0)  
-   Fe_tri(OH)4-    2.697e-11   2.430e-11   -10.569   -10.614    -0.045     (0)  
+   Fe_triCl2+      6.187e-13   5.573e-13   -12.209   -12.254    -0.045     (0)  
+   Fe_triCl3       5.101e-16   5.113e-16   -15.292   -15.291     0.001     (0)  
+Fe_di         9.459e-05
+   Fe_di+2         9.372e-05   6.169e-05    -4.028    -4.210    -0.182     (0)  
+   Fe_diCl+        8.673e-07   7.812e-07    -6.062    -6.107    -0.045     (0)  
+   Fe_diOH+        4.567e-09   4.114e-09    -8.340    -8.386    -0.045     (0)  
+Fe_tri        5.410e-06
+   Fe_tri(OH)2+    5.181e-06   4.667e-06    -5.286    -5.331    -0.045     (0)  
+   Fe_tri(OH)3     1.265e-07   1.268e-07    -6.898    -6.897     0.001     (0)  
+   Fe_triOH+2      1.015e-07   6.683e-08    -6.993    -7.175    -0.182     (0)  
+   Fe_tri+3        1.258e-10   4.909e-11    -9.900   -10.309    -0.409     (0)  
+   Fe_tri(OH)4-    2.707e-11   2.438e-11   -10.567   -10.613    -0.045     (0)  
    Fe_triCl+2      2.066e-11   1.360e-11   -10.685   -10.866    -0.182     (0)  
-   Fe_tri2(OH)2+4   6.394e-13   1.200e-13   -12.194   -12.921    -0.726     (0)  
-   Fe_triCl2+      6.189e-13   5.574e-13   -12.208   -12.254    -0.045     (0)  
-   Fe_tri3(OH)4+5   1.595e-15   1.169e-16   -14.797   -15.932    -1.135     (0)  
-   Fe_triCl3       5.102e-16   5.114e-16   -15.292   -15.291     0.001     (0)  
+   Fe_tri2(OH)2+4   6.404e-13   1.202e-13   -12.194   -12.920    -0.726     (0)  
+   Fe_triCl2+      6.187e-13   5.573e-13   -12.209   -12.254    -0.045     (0)  
+   Fe_tri3(OH)4+5   1.600e-15   1.172e-16   -14.796   -15.931    -1.135     (0)  
+   Fe_triCl3       5.101e-16   5.113e-16   -15.292   -15.291     0.001     (0)  
 H(0)          0.000e+00
    H2              0.000e+00   0.000e+00   -44.410   -44.409     0.001     28.61
 Na            1.000e-02
    Na+             1.000e-02   9.022e-03    -2.000    -2.045    -0.045     -1.38
-   NaOH            1.919e-21   1.924e-21   -20.717   -20.716     0.001     (0)  
+   NaOH            1.921e-21   1.926e-21   -20.716   -20.715     0.001     (0)  
 O(0)          5.465e-04
    O2              2.732e-04   2.739e-04    -3.563    -3.562     0.001     30.40
 
@@ -651,7 +651,7 @@ Kinetics 1.
 
 	Rate name       Delta Moles Total Moles   Reactant        Coefficient
 
-	Fe_di_ox         -1.889e-06   1.000e+00   Fe_di                    -1
+	Fe_di_ox         -1.892e-06   1.000e+00   Fe_di                    -1
 	                                          Fe_tri                    1
 
 -------------------------------Phase assemblage--------------------------------
@@ -659,32 +659,31 @@ Kinetics 1.
                                                       Moles in assemblage
 Phase               SI  log IAP  log K(T, P)   Initial       Final       Delta
 
-O2(g)            -0.67    -3.56     -2.89    1.000e+01   1.000e+01  -4.723e-07
+O2(g)            -0.67    -3.56     -2.89    1.000e+01   1.000e+01  -4.731e-07
 
 -----------------------------Solution composition------------------------------
 
 	Elements           Molality       Moles
 
 	Cl                1.020e-02   1.020e-02
-	Fe_di             9.271e-05   9.271e-05
-	Fe_tri            7.289e-06   7.289e-06
+	Fe_di             9.270e-05   9.270e-05
+	Fe_tri            7.302e-06   7.302e-06
 	Na                1.000e-02   1.000e-02
 
 ----------------------------Description of solution----------------------------
 
-                                       pH  =   5.194      Charge balance
+                                       pH  =   5.195      Charge balance
                                        pe  =  15.435      Adjusted to redox equilibrium
-      Specific Conductance (�S/cm,  25�C)  = 1194
-                          Density (g/cm�)  =   0.99747
+      Specific Conductance (µS/cm,  25°C)  = 1194
+                          Density (g/cm³)  =   0.99747
                                Volume (L)  =   1.00315
+                        Viscosity (mPa s)  =   0.89124
                         Activity of water  =   1.000
                  Ionic strength (mol/kgw)  =   1.029e-02
                        Mass of water (kg)  =   1.000e+00
-                 Total alkalinity (eq/kg)  =   7.520e-06
-                    Total carbon (mol/kg)  =   0.000e+00
-                       Total CO2 (mol/kg)  =   0.000e+00
-                         Temperature (�C)  =  25.00
-                  Electrical balance (eq)  =   6.870e-15
+                 Total alkalinity (eq/kg)  =   7.533e-06
+                         Temperature (°C)  =  25.00
+                  Electrical balance (eq)  =   6.912e-15
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
                                Iterations  =  24
                                   Total H  = 1.110124e+02
@@ -693,37 +692,38 @@ O2(g)            -0.67    -3.56     -2.89    1.000e+01   1.000e+01  -4.723e-07
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm�/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
-   H+              7.004e-06   6.391e-06    -5.155    -5.194    -0.040      0.00
-   OH-             1.762e-09   1.583e-09    -8.754    -8.800    -0.046     -4.03
+   H+              6.997e-06   6.384e-06    -5.155    -5.195    -0.040      0.00
+   OH-             1.763e-09   1.585e-09    -8.754    -8.800    -0.046     -4.03
    H2O             5.551e+01   9.997e-01     1.744    -0.000     0.000     18.07
 Cl            1.020e-02
    Cl-             1.020e-02   9.174e-03    -1.991    -2.037    -0.046     18.14
-   Fe_diCl+        8.501e-07   7.658e-07    -6.071    -6.116    -0.045     (0)  
-   Fe_triCl+2      5.057e-11   3.329e-11   -10.296   -10.478    -0.182     (0)  
+   Fe_diCl+        8.500e-07   7.657e-07    -6.071    -6.116    -0.045     (0)  
+   HCl             1.997e-08   2.018e-08    -7.700    -7.695     0.004     (0)  
+   Fe_triCl+2      5.056e-11   3.328e-11   -10.296   -10.478    -0.182     (0)  
    Fe_triCl2+      1.514e-12   1.364e-12   -11.820   -11.865    -0.045     (0)  
-   Fe_triCl3       1.249e-15   1.252e-15   -14.904   -14.903     0.001     (0)  
-Fe_di         9.271e-05
-   Fe_di+2         9.186e-05   6.047e-05    -4.037    -4.218    -0.182     (0)  
-   Fe_diCl+        8.501e-07   7.658e-07    -6.071    -6.116    -0.045     (0)  
-   Fe_diOH+        3.321e-09   2.991e-09    -8.479    -8.524    -0.045     (0)  
-Fe_tri        7.289e-06
-   Fe_tri(OH)2+    6.978e-06   6.285e-06    -5.156    -5.202    -0.045     (0)  
-   Fe_triOH+2      1.843e-07   1.213e-07    -6.734    -6.916    -0.182     (0)  
-   Fe_tri(OH)3     1.264e-07   1.267e-07    -6.898    -6.897     0.001     (0)  
+   Fe_triCl3       1.248e-15   1.251e-15   -14.904   -14.903     0.001     (0)  
+Fe_di         9.270e-05
+   Fe_di+2         9.185e-05   6.046e-05    -4.037    -4.219    -0.182     (0)  
+   Fe_diCl+        8.500e-07   7.657e-07    -6.071    -6.116    -0.045     (0)  
+   Fe_diOH+        3.323e-09   2.994e-09    -8.478    -8.524    -0.045     (0)  
+Fe_tri        7.302e-06
+   Fe_tri(OH)2+    6.990e-06   6.296e-06    -5.156    -5.201    -0.045     (0)  
+   Fe_triOH+2      1.845e-07   1.214e-07    -6.734    -6.916    -0.182     (0)  
+   Fe_tri(OH)3     1.267e-07   1.270e-07    -6.897    -6.896     0.001     (0)  
    Fe_tri+3        3.078e-10   1.201e-10    -9.512    -9.920    -0.409     (0)  
-   Fe_triCl+2      5.057e-11   3.329e-11   -10.296   -10.478    -0.182     (0)  
-   Fe_tri(OH)4-    2.006e-11   1.807e-11   -10.698   -10.743    -0.045     (0)  
-   Fe_tri2(OH)2+4   2.111e-12   3.963e-13   -11.676   -12.402    -0.726     (0)  
+   Fe_triCl+2      5.056e-11   3.328e-11   -10.296   -10.478    -0.182     (0)  
+   Fe_tri(OH)4-    2.013e-11   1.814e-11   -10.696   -10.741    -0.045     (0)  
+   Fe_tri2(OH)2+4   2.114e-12   3.969e-13   -11.675   -12.401    -0.726     (0)  
    Fe_triCl2+      1.514e-12   1.364e-12   -11.820   -11.865    -0.045     (0)  
-   Fe_tri3(OH)4+5   7.101e-15   5.204e-16   -14.149   -15.284    -1.135     (0)  
-   Fe_triCl3       1.249e-15   1.252e-15   -14.904   -14.903     0.001     (0)  
+   Fe_tri3(OH)4+5   7.125e-15   5.221e-16   -14.147   -15.282    -1.135     (0)  
+   Fe_triCl3       1.248e-15   1.251e-15   -14.904   -14.903     0.001     (0)  
 H(0)          0.000e+00
    H2              0.000e+00   0.000e+00   -44.410   -44.409     0.001     28.61
 Na            1.000e-02
    Na+             1.000e-02   9.022e-03    -2.000    -2.045    -0.045     -1.38
-   NaOH            1.425e-21   1.428e-21   -20.846   -20.845     0.001     (0)  
+   NaOH            1.426e-21   1.430e-21   -20.846   -20.845     0.001     (0)  
 O(0)          5.465e-04
    O2              2.732e-04   2.739e-04    -3.563    -3.562     0.001     30.40
 
@@ -752,7 +752,7 @@ Kinetics 1.
 
 	Rate name       Delta Moles Total Moles   Reactant        Coefficient
 
-	Fe_di_ox         -2.424e-06   1.000e+00   Fe_di                    -1
+	Fe_di_ox         -2.428e-06   1.000e+00   Fe_di                    -1
 	                                          Fe_tri                    1
 
 -------------------------------Phase assemblage--------------------------------
@@ -760,32 +760,31 @@ Kinetics 1.
                                                       Moles in assemblage
 Phase               SI  log IAP  log K(T, P)   Initial       Final       Delta
 
-O2(g)            -0.67    -3.56     -2.89    1.000e+01   1.000e+01  -6.060e-07
+O2(g)            -0.67    -3.56     -2.89    1.000e+01   1.000e+01  -6.071e-07
 
 -----------------------------Solution composition------------------------------
 
 	Elements           Molality       Moles
 
 	Cl                1.020e-02   1.020e-02
-	Fe_di             9.029e-05   9.029e-05
-	Fe_tri            9.712e-06   9.712e-06
+	Fe_di             9.027e-05   9.027e-05
+	Fe_tri            9.729e-06   9.729e-06
 	Na                1.000e-02   1.000e-02
 
 ----------------------------Description of solution----------------------------
 
                                        pH  =   5.072      Charge balance
                                        pe  =  15.557      Adjusted to redox equilibrium
-      Specific Conductance (�S/cm,  25�C)  = 1195
-                          Density (g/cm�)  =   0.99747
+      Specific Conductance (µS/cm,  25°C)  = 1195
+                          Density (g/cm³)  =   0.99747
                                Volume (L)  =   1.00315
+                        Viscosity (mPa s)  =   0.89124
                         Activity of water  =   1.000
                  Ionic strength (mol/kgw)  =   1.029e-02
                        Mass of water (kg)  =   1.000e+00
-                 Total alkalinity (eq/kg)  =   9.944e-06
-                    Total carbon (mol/kg)  =   0.000e+00
-                       Total CO2 (mol/kg)  =   0.000e+00
-                         Temperature (�C)  =  25.00
-                  Electrical balance (eq)  =   6.880e-15
+                 Total alkalinity (eq/kg)  =   9.960e-06
+                         Temperature (°C)  =  25.00
+                  Electrical balance (eq)  =   6.916e-15
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
                                Iterations  =  24
                                   Total H  = 1.110124e+02
@@ -794,37 +793,38 @@ O2(g)            -0.67    -3.56     -2.89    1.000e+01   1.000e+01  -6.060e-07
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm�/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
-   H+              9.285e-06   8.472e-06    -5.032    -5.072    -0.040      0.00
-   OH-             1.329e-09   1.194e-09    -8.877    -8.923    -0.046     -4.03
+   H+              9.276e-06   8.464e-06    -5.033    -5.072    -0.040      0.00
+   OH-             1.330e-09   1.195e-09    -8.876    -8.922    -0.046     -4.03
    H2O             5.551e+01   9.997e-01     1.744    -0.000     0.000     18.07
 Cl            1.020e-02
    Cl-             1.020e-02   9.174e-03    -1.991    -2.037    -0.046     18.14
-   Fe_diCl+        8.280e-07   7.458e-07    -6.082    -6.127    -0.045     (0)  
-   Fe_triCl+2      1.180e-10   7.765e-11    -9.928   -10.110    -0.182     (0)  
-   Fe_triCl2+      3.533e-12   3.182e-12   -11.452   -11.497    -0.045     (0)  
+   Fe_diCl+        8.278e-07   7.456e-07    -6.082    -6.127    -0.045     (0)  
+   HCl             2.648e-08   2.675e-08    -7.577    -7.573     0.004     (0)  
+   Fe_triCl+2      1.179e-10   7.763e-11    -9.928   -10.110    -0.182     (0)  
+   Fe_triCl2+      3.532e-12   3.181e-12   -11.452   -11.497    -0.045     (0)  
    Fe_triCl3       2.912e-15   2.919e-15   -14.536   -14.535     0.001     (0)  
-Fe_di         9.029e-05
-   Fe_di+2         8.946e-05   5.889e-05    -4.048    -4.230    -0.182     (0)  
-   Fe_diCl+        8.280e-07   7.458e-07    -6.082    -6.127    -0.045     (0)  
-   Fe_diOH+        2.439e-09   2.197e-09    -8.613    -8.658    -0.045     (0)  
-Fe_tri        9.712e-06
-   Fe_tri(OH)2+    9.261e-06   8.342e-06    -5.033    -5.079    -0.045     (0)  
-   Fe_triOH+2      3.243e-07   2.135e-07    -6.489    -6.671    -0.182     (0)  
-   Fe_tri(OH)3     1.265e-07   1.268e-07    -6.898    -6.897     0.001     (0)  
-   Fe_tri+3        7.180e-10   2.803e-10    -9.144    -9.552    -0.409     (0)  
-   Fe_triCl+2      1.180e-10   7.765e-11    -9.928   -10.110    -0.182     (0)  
-   Fe_tri(OH)4-    1.515e-11   1.364e-11   -10.820   -10.865    -0.045     (0)  
-   Fe_tri2(OH)2+4   6.533e-12   1.227e-12   -11.185   -11.911    -0.726     (0)  
-   Fe_triCl2+      3.533e-12   3.182e-12   -11.452   -11.497    -0.045     (0)  
-   Fe_tri3(OH)4+5   2.917e-14   2.138e-15   -13.535   -14.670    -1.135     (0)  
+Fe_di         9.027e-05
+   Fe_di+2         8.944e-05   5.888e-05    -4.048    -4.230    -0.182     (0)  
+   Fe_diCl+        8.278e-07   7.456e-07    -6.082    -6.127    -0.045     (0)  
+   Fe_diOH+        2.441e-09   2.199e-09    -8.612    -8.658    -0.045     (0)  
+Fe_tri        9.729e-06
+   Fe_tri(OH)2+    9.277e-06   8.356e-06    -5.033    -5.078    -0.045     (0)  
+   Fe_triOH+2      3.246e-07   2.137e-07    -6.489    -6.670    -0.182     (0)  
+   Fe_tri(OH)3     1.268e-07   1.271e-07    -6.897    -6.896     0.001     (0)  
+   Fe_tri+3        7.178e-10   2.802e-10    -9.144    -9.553    -0.409     (0)  
+   Fe_triCl+2      1.179e-10   7.763e-11    -9.928   -10.110    -0.182     (0)  
+   Fe_tri(OH)4-    1.520e-11   1.370e-11   -10.818   -10.863    -0.045     (0)  
+   Fe_tri2(OH)2+4   6.543e-12   1.229e-12   -11.184   -11.911    -0.726     (0)  
+   Fe_triCl2+      3.532e-12   3.181e-12   -11.452   -11.497    -0.045     (0)  
+   Fe_tri3(OH)4+5   2.927e-14   2.145e-15   -13.534   -14.668    -1.135     (0)  
    Fe_triCl3       2.912e-15   2.919e-15   -14.536   -14.535     0.001     (0)  
 H(0)          0.000e+00
    H2              0.000e+00   0.000e+00   -44.410   -44.409     0.001     28.61
 Na            1.000e-02
    Na+             1.000e-02   9.022e-03    -2.000    -2.045    -0.045     -1.38
-   NaOH            1.075e-21   1.077e-21   -20.969   -20.968     0.001     (0)  
+   NaOH            1.076e-21   1.079e-21   -20.968   -20.967     0.001     (0)  
 O(0)          5.465e-04
    O2              2.732e-04   2.739e-04    -3.563    -3.562     0.001     30.40
 
@@ -853,7 +853,7 @@ Kinetics 1.
 
 	Rate name       Delta Moles Total Moles   Reactant        Coefficient
 
-	Fe_di_ox         -2.479e-06   1.000e+00   Fe_di                    -1
+	Fe_di_ox         -2.484e-06   1.000e+00   Fe_di                    -1
 	                                          Fe_tri                    1
 
 -------------------------------Phase assemblage--------------------------------
@@ -861,32 +861,31 @@ Kinetics 1.
                                                       Moles in assemblage
 Phase               SI  log IAP  log K(T, P)   Initial       Final       Delta
 
-O2(g)            -0.67    -3.56     -2.89    1.000e+01   1.000e+01  -6.200e-07
+O2(g)            -0.67    -3.56     -2.89    1.000e+01   1.000e+01  -6.211e-07
 
 -----------------------------Solution composition------------------------------
 
 	Elements           Molality       Moles
 
 	Cl                1.020e-02   1.020e-02
-	Fe_di             8.781e-05   8.781e-05
-	Fe_tri            1.219e-05   1.219e-05
+	Fe_di             8.779e-05   8.779e-05
+	Fe_tri            1.221e-05   1.221e-05
 	Na                1.000e-02   1.000e-02
 
 ----------------------------Description of solution----------------------------
 
                                        pH  =   4.976      Charge balance
                                        pe  =  15.653      Adjusted to redox equilibrium
-      Specific Conductance (�S/cm,  25�C)  = 1196
-                          Density (g/cm�)  =   0.99747
+      Specific Conductance (µS/cm,  25°C)  = 1196
+                          Density (g/cm³)  =   0.99747
                                Volume (L)  =   1.00314
+                        Viscosity (mPa s)  =   0.89124
                         Activity of water  =   1.000
                  Ionic strength (mol/kgw)  =   1.029e-02
                        Mass of water (kg)  =   1.000e+00
-                 Total alkalinity (eq/kg)  =   1.242e-05
-                    Total carbon (mol/kg)  =   0.000e+00
-                       Total CO2 (mol/kg)  =   0.000e+00
-                         Temperature (�C)  =  25.00
-                  Electrical balance (eq)  =   6.870e-15
+                 Total alkalinity (eq/kg)  =   1.244e-05
+                         Temperature (°C)  =  25.00
+                  Electrical balance (eq)  =   6.904e-15
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
                                Iterations  =  23
                                   Total H  = 1.110124e+02
@@ -895,37 +894,38 @@ O2(g)            -0.67    -3.56     -2.89    1.000e+01   1.000e+01  -6.200e-07
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm�/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
-   H+              1.158e-05   1.057e-05    -4.936    -4.976    -0.040      0.00
-   OH-             1.065e-09   9.574e-10    -8.973    -9.019    -0.046     -4.03
+   H+              1.157e-05   1.056e-05    -4.937    -4.976    -0.040      0.00
+   OH-             1.066e-09   9.584e-10    -8.972    -9.018    -0.046     -4.03
    H2O             5.551e+01   9.997e-01     1.744    -0.000     0.000     18.07
 Cl            1.020e-02
    Cl-             1.020e-02   9.175e-03    -1.991    -2.037    -0.046     18.14
-   Fe_diCl+        8.053e-07   7.253e-07    -6.094    -6.139    -0.045     (0)  
-   Fe_triCl+2      2.291e-10   1.508e-10    -9.640    -9.822    -0.182     (0)  
-   Fe_triCl2+      6.860e-12   6.180e-12   -11.164   -11.209    -0.045     (0)  
-   Fe_triCl3       5.656e-15   5.669e-15   -14.247   -14.246     0.001     (0)  
-Fe_di         8.781e-05
-   Fe_di+2         8.700e-05   5.727e-05    -4.060    -4.242    -0.182     (0)  
-   Fe_diCl+        8.053e-07   7.253e-07    -6.094    -6.139    -0.045     (0)  
-   Fe_diOH+        1.902e-09   1.713e-09    -8.721    -8.766    -0.045     (0)  
-Fe_tri        1.219e-05
-   Fe_tri(OH)2+    1.156e-05   1.041e-05    -4.937    -4.982    -0.045     (0)  
-   Fe_triOH+2      5.049e-07   3.324e-07    -6.297    -6.478    -0.182     (0)  
-   Fe_tri(OH)3     1.266e-07   1.269e-07    -6.898    -6.897     0.001     (0)  
-   Fe_tri+3        1.394e-09   5.442e-10    -8.856    -9.264    -0.409     (0)  
-   Fe_triCl+2      2.291e-10   1.508e-10    -9.640    -9.822    -0.182     (0)  
-   Fe_tri2(OH)2+4   1.583e-11   2.974e-12   -10.800   -11.527    -0.726     (0)  
-   Fe_tri(OH)4-    1.215e-11   1.095e-11   -10.915   -10.961    -0.045     (0)  
-   Fe_triCl2+      6.860e-12   6.180e-12   -11.164   -11.209    -0.045     (0)  
-   Fe_tri3(OH)4+5   8.822e-14   6.469e-15   -13.054   -14.189    -1.135     (0)  
-   Fe_triCl3       5.656e-15   5.669e-15   -14.247   -14.246     0.001     (0)  
+   Fe_diCl+        8.051e-07   7.252e-07    -6.094    -6.140    -0.045     (0)  
+   HCl             3.303e-08   3.337e-08    -7.481    -7.477     0.004     (0)  
+   Fe_triCl+2      2.290e-10   1.508e-10    -9.640    -9.822    -0.182     (0)  
+   Fe_triCl2+      6.859e-12   6.178e-12   -11.164   -11.209    -0.045     (0)  
+   Fe_triCl3       5.655e-15   5.668e-15   -14.248   -14.247     0.001     (0)  
+Fe_di         8.779e-05
+   Fe_di+2         8.698e-05   5.726e-05    -4.061    -4.242    -0.182     (0)  
+   Fe_diCl+        8.051e-07   7.252e-07    -6.094    -6.140    -0.045     (0)  
+   Fe_diOH+        1.903e-09   1.715e-09    -8.720    -8.766    -0.045     (0)  
+Fe_tri        1.221e-05
+   Fe_tri(OH)2+    1.158e-05   1.043e-05    -4.936    -4.982    -0.045     (0)  
+   Fe_triOH+2      5.053e-07   3.327e-07    -6.296    -6.478    -0.182     (0)  
+   Fe_tri(OH)3     1.269e-07   1.272e-07    -6.896    -6.895     0.001     (0)  
+   Fe_tri+3        1.394e-09   5.441e-10    -8.856    -9.264    -0.409     (0)  
+   Fe_triCl+2      2.290e-10   1.508e-10    -9.640    -9.822    -0.182     (0)  
+   Fe_tri2(OH)2+4   1.586e-11   2.978e-12   -10.800   -11.526    -0.726     (0)  
+   Fe_tri(OH)4-    1.220e-11   1.099e-11   -10.914   -10.959    -0.045     (0)  
+   Fe_triCl2+      6.859e-12   6.178e-12   -11.164   -11.209    -0.045     (0)  
+   Fe_tri3(OH)4+5   8.852e-14   6.490e-15   -13.053   -14.188    -1.135     (0)  
+   Fe_triCl3       5.655e-15   5.668e-15   -14.248   -14.247     0.001     (0)  
 H(0)          0.000e+00
    H2              0.000e+00   0.000e+00   -44.410   -44.409     0.001     28.61
 Na            1.000e-02
    Na+             1.000e-02   9.022e-03    -2.000    -2.045    -0.045     -1.38
-   NaOH            8.618e-22   8.638e-22   -21.065   -21.064     0.001     (0)  
+   NaOH            8.626e-22   8.647e-22   -21.064   -21.063     0.001     (0)  
 O(0)          5.465e-04
    O2              2.732e-04   2.739e-04    -3.563    -3.562     0.001     30.40
 
@@ -954,7 +954,7 @@ Kinetics 1.
 
 	Rate name       Delta Moles Total Moles   Reactant        Coefficient
 
-	Fe_di_ox         -3.110e-06   1.000e+00   Fe_di                    -1
+	Fe_di_ox         -3.115e-06   1.000e+00   Fe_di                    -1
 	                                          Fe_tri                    1
 
 -------------------------------Phase assemblage--------------------------------
@@ -962,32 +962,31 @@ Kinetics 1.
                                                       Moles in assemblage
 Phase               SI  log IAP  log K(T, P)   Initial       Final       Delta
 
-O2(g)            -0.67    -3.56     -2.89    1.000e+01   1.000e+01  -7.777e-07
+O2(g)            -0.67    -3.56     -2.89    1.000e+01   1.000e+01  -7.790e-07
 
 -----------------------------Solution composition------------------------------
 
 	Elements           Molality       Moles
 
 	Cl                1.020e-02   1.020e-02
-	Fe_di             8.470e-05   8.470e-05
-	Fe_tri            1.530e-05   1.530e-05
+	Fe_di             8.467e-05   8.467e-05
+	Fe_tri            1.533e-05   1.533e-05
 	Na                1.000e-02   1.000e-02
 
 ----------------------------Description of solution----------------------------
 
-                                       pH  =   4.881      Charge balance
+                                       pH  =   4.882      Charge balance
                                        pe  =  15.748      Adjusted to redox equilibrium
-      Specific Conductance (�S/cm,  25�C)  = 1197
-                          Density (g/cm�)  =   0.99747
+      Specific Conductance (µS/cm,  25°C)  = 1197
+                          Density (g/cm³)  =   0.99747
                                Volume (L)  =   1.00314
+                        Viscosity (mPa s)  =   0.89124
                         Activity of water  =   1.000
                  Ionic strength (mol/kgw)  =   1.028e-02
                        Mass of water (kg)  =   1.000e+00
-                 Total alkalinity (eq/kg)  =   1.553e-05
-                    Total carbon (mol/kg)  =   0.000e+00
-                       Total CO2 (mol/kg)  =   0.000e+00
-                         Temperature (�C)  =  25.00
-                  Electrical balance (eq)  =   6.866e-15
+                 Total alkalinity (eq/kg)  =   1.556e-05
+                         Temperature (°C)  =  25.00
+                  Electrical balance (eq)  =   6.902e-15
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
                                Iterations  =  23
                                   Total H  = 1.110124e+02
@@ -996,37 +995,38 @@ O2(g)            -0.67    -3.56     -2.89    1.000e+01   1.000e+01  -7.777e-07
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm�/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
-   H+              1.441e-05   1.315e-05    -4.841    -4.881    -0.040      0.00
-   OH-             8.561e-10   7.695e-10    -9.067    -9.114    -0.046     -4.03
+   H+              1.440e-05   1.314e-05    -4.842    -4.882    -0.040      0.00
+   OH-             8.569e-10   7.702e-10    -9.067    -9.113    -0.046     -4.03
    H2O             5.551e+01   9.997e-01     1.744    -0.000     0.000     18.07
 Cl            1.020e-02
    Cl-             1.020e-02   9.175e-03    -1.991    -2.037    -0.046     18.14
-   Fe_diCl+        7.768e-07   6.997e-07    -6.110    -6.155    -0.045     (0)  
-   Fe_triCl+2      4.415e-10   2.907e-10    -9.355    -9.537    -0.182     (0)  
+   Fe_diCl+        7.765e-07   6.995e-07    -6.110    -6.155    -0.045     (0)  
+   HCl             4.110e-08   4.152e-08    -7.386    -7.382     0.004     (0)  
+   Fe_triCl+2      4.414e-10   2.906e-10    -9.355    -9.537    -0.182     (0)  
    Fe_triCl2+      1.322e-11   1.191e-11   -10.879   -10.924    -0.045     (0)  
-   Fe_triCl3       1.090e-14   1.093e-14   -13.962   -13.961     0.001     (0)  
-Fe_di         8.470e-05
-   Fe_di+2         8.392e-05   5.525e-05    -4.076    -4.258    -0.182     (0)  
-   Fe_diCl+        7.768e-07   6.997e-07    -6.110    -6.155    -0.045     (0)  
-   Fe_diOH+        1.475e-09   1.328e-09    -8.831    -8.877    -0.045     (0)  
-Fe_tri        1.530e-05
-   Fe_tri(OH)2+    1.439e-05   1.296e-05    -4.842    -4.887    -0.045     (0)  
-   Fe_triOH+2      7.821e-07   5.149e-07    -6.107    -6.288    -0.182     (0)  
-   Fe_tri(OH)3     1.266e-07   1.269e-07    -6.897    -6.896     0.001     (0)  
-   Fe_tri+3        2.687e-09   1.049e-09    -8.571    -8.979    -0.408     (0)  
-   Fe_triCl+2      4.415e-10   2.907e-10    -9.355    -9.537    -0.182     (0)  
-   Fe_tri2(OH)2+4   3.799e-11   7.136e-12   -10.420   -11.147    -0.726     (0)  
+   Fe_triCl3       1.090e-14   1.093e-14   -13.963   -13.962     0.001     (0)  
+Fe_di         8.467e-05
+   Fe_di+2         8.389e-05   5.523e-05    -4.076    -4.258    -0.182     (0)  
+   Fe_diCl+        7.765e-07   6.995e-07    -6.110    -6.155    -0.045     (0)  
+   Fe_diOH+        1.476e-09   1.329e-09    -8.831    -8.876    -0.045     (0)  
+Fe_tri        1.533e-05
+   Fe_tri(OH)2+    1.442e-05   1.299e-05    -4.841    -4.887    -0.045     (0)  
+   Fe_triOH+2      7.827e-07   5.153e-07    -6.106    -6.288    -0.182     (0)  
+   Fe_tri(OH)3     1.270e-07   1.273e-07    -6.896    -6.895     0.001     (0)  
+   Fe_tri+3        2.686e-09   1.049e-09    -8.571    -8.979    -0.408     (0)  
+   Fe_triCl+2      4.414e-10   2.906e-10    -9.355    -9.537    -0.182     (0)  
+   Fe_tri2(OH)2+4   3.805e-11   7.147e-12   -10.420   -11.146    -0.726     (0)  
    Fe_triCl2+      1.322e-11   1.191e-11   -10.879   -10.924    -0.045     (0)  
-   Fe_tri(OH)4-    9.771e-12   8.802e-12   -11.010   -11.055    -0.045     (0)  
-   Fe_tri3(OH)4+5   2.635e-13   1.933e-14   -12.579   -13.714    -1.135     (0)  
-   Fe_triCl3       1.090e-14   1.093e-14   -13.962   -13.961     0.001     (0)  
+   Fe_tri(OH)4-    9.808e-12   8.835e-12   -11.008   -11.054    -0.045     (0)  
+   Fe_tri3(OH)4+5   2.644e-13   1.939e-14   -12.578   -13.712    -1.135     (0)  
+   Fe_triCl3       1.090e-14   1.093e-14   -13.963   -13.962     0.001     (0)  
 H(0)          0.000e+00
    H2              0.000e+00   0.000e+00   -44.410   -44.409     0.001     28.61
 Na            1.000e-02
    Na+             1.000e-02   9.022e-03    -2.000    -2.045    -0.045     -1.38
-   NaOH            6.926e-22   6.942e-22   -21.160   -21.158     0.001     (0)  
+   NaOH            6.933e-22   6.949e-22   -21.159   -21.158     0.001     (0)  
 O(0)          5.465e-04
    O2              2.732e-04   2.739e-04    -3.563    -3.562     0.001     30.40
 
@@ -1055,7 +1055,7 @@ Kinetics 1.
 
 	Rate name       Delta Moles Total Moles   Reactant        Coefficient
 
-	Fe_di_ox         -2.172e-06   1.000e+00   Fe_di                    -1
+	Fe_di_ox         -2.176e-06   1.000e+00   Fe_di                    -1
 	                                          Fe_tri                    1
 
 -------------------------------Phase assemblage--------------------------------
@@ -1063,32 +1063,31 @@ Kinetics 1.
                                                       Moles in assemblage
 Phase               SI  log IAP  log K(T, P)   Initial       Final       Delta
 
-O2(g)            -0.67    -3.56     -2.89    1.000e+01   1.000e+01  -5.431e-07
+O2(g)            -0.67    -3.56     -2.89    1.000e+01   1.000e+01  -5.440e-07
 
 -----------------------------Solution composition------------------------------
 
 	Elements           Molality       Moles
 
 	Cl                1.020e-02   1.020e-02
-	Fe_di             8.253e-05   8.253e-05
-	Fe_tri            1.747e-05   1.747e-05
+	Fe_di             8.250e-05   8.250e-05
+	Fe_tri            1.750e-05   1.750e-05
 	Na                1.000e-02   1.000e-02
 
 ----------------------------Description of solution----------------------------
 
-                                       pH  =   4.826      Charge balance
+                                       pH  =   4.827      Charge balance
                                        pe  =  15.803      Adjusted to redox equilibrium
-      Specific Conductance (�S/cm,  25�C)  = 1197
-                          Density (g/cm�)  =   0.99747
+      Specific Conductance (µS/cm,  25°C)  = 1197
+                          Density (g/cm³)  =   0.99747
                                Volume (L)  =   1.00314
+                        Viscosity (mPa s)  =   0.89124
                         Activity of water  =   1.000
                  Ionic strength (mol/kgw)  =   1.028e-02
                        Mass of water (kg)  =   1.000e+00
-                 Total alkalinity (eq/kg)  =   1.771e-05
-                    Total carbon (mol/kg)  =   0.000e+00
-                       Total CO2 (mol/kg)  =   0.000e+00
-                         Temperature (�C)  =  25.00
-                  Electrical balance (eq)  =   5.312e-14
+                 Total alkalinity (eq/kg)  =   1.774e-05
+                         Temperature (°C)  =  25.00
+                  Electrical balance (eq)  =   5.314e-14
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
                                Iterations  =  20
                                   Total H  = 1.110124e+02
@@ -1097,37 +1096,38 @@ O2(g)            -0.67    -3.56     -2.89    1.000e+01   1.000e+01  -5.431e-07
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm�/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
-   H+              1.635e-05   1.492e-05    -4.786    -4.826    -0.040      0.00
-   OH-             7.543e-10   6.780e-10    -9.122    -9.169    -0.046     -4.03
+   H+              1.634e-05   1.491e-05    -4.787    -4.827    -0.040      0.00
+   OH-             7.551e-10   6.787e-10    -9.122    -9.168    -0.046     -4.03
    H2O             5.551e+01   9.996e-01     1.744    -0.000     0.000     18.07
 Cl            1.020e-02
    Cl-             1.020e-02   9.175e-03    -1.991    -2.037    -0.046     18.14
-   Fe_diCl+        7.569e-07   6.818e-07    -6.121    -6.166    -0.045     (0)  
-   Fe_triCl+2      6.454e-10   4.249e-10    -9.190    -9.372    -0.182     (0)  
-   Fe_triCl2+      1.933e-11   1.742e-11   -10.714   -10.759    -0.045     (0)  
-   Fe_triCl3       1.594e-14   1.598e-14   -13.798   -13.796     0.001     (0)  
-Fe_di         8.253e-05
-   Fe_di+2         8.177e-05   5.383e-05    -4.087    -4.269    -0.182     (0)  
-   Fe_diCl+        7.569e-07   6.818e-07    -6.121    -6.166    -0.045     (0)  
-   Fe_diOH+        1.266e-09   1.140e-09    -8.898    -8.943    -0.045     (0)  
-Fe_tri        1.747e-05
-   Fe_tri(OH)2+    1.633e-05   1.471e-05    -4.787    -4.832    -0.045     (0)  
-   Fe_triOH+2      1.008e-06   6.633e-07    -5.997    -6.178    -0.182     (0)  
-   Fe_tri(OH)3     1.267e-07   1.270e-07    -6.897    -6.896     0.001     (0)  
-   Fe_tri+3        3.928e-09   1.534e-09    -8.406    -8.814    -0.408     (0)  
-   Fe_triCl+2      6.454e-10   4.249e-10    -9.190    -9.372    -0.182     (0)  
-   Fe_tri2(OH)2+4   6.303e-11   1.184e-11   -10.200   -10.927    -0.726     (0)  
-   Fe_triCl2+      1.933e-11   1.742e-11   -10.714   -10.759    -0.045     (0)  
-   Fe_tri(OH)4-    8.612e-12   7.758e-12   -11.065   -11.110    -0.045     (0)  
-   Fe_tri3(OH)4+5   4.963e-13   3.641e-14   -12.304   -13.439    -1.135     (0)  
-   Fe_triCl3       1.594e-14   1.598e-14   -13.798   -13.796     0.001     (0)  
+   Fe_diCl+        7.566e-07   6.815e-07    -6.121    -6.167    -0.045     (0)  
+   HCl             4.664e-08   4.712e-08    -7.331    -7.327     0.004     (0)  
+   Fe_triCl+2      6.453e-10   4.248e-10    -9.190    -9.372    -0.182     (0)  
+   Fe_triCl2+      1.933e-11   1.741e-11   -10.714   -10.759    -0.045     (0)  
+   Fe_triCl3       1.594e-14   1.597e-14   -13.798   -13.797     0.001     (0)  
+Fe_di         8.250e-05
+   Fe_di+2         8.174e-05   5.381e-05    -4.088    -4.269    -0.182     (0)  
+   Fe_diCl+        7.566e-07   6.815e-07    -6.121    -6.167    -0.045     (0)  
+   Fe_diOH+        1.267e-09   1.141e-09    -8.897    -8.943    -0.045     (0)  
+Fe_tri        1.750e-05
+   Fe_tri(OH)2+    1.636e-05   1.474e-05    -4.786    -4.831    -0.045     (0)  
+   Fe_triOH+2      1.008e-06   6.638e-07    -5.996    -6.178    -0.182     (0)  
+   Fe_tri(OH)3     1.270e-07   1.273e-07    -6.896    -6.895     0.001     (0)  
+   Fe_tri+3        3.927e-09   1.533e-09    -8.406    -8.814    -0.408     (0)  
+   Fe_triCl+2      6.453e-10   4.248e-10    -9.190    -9.372    -0.182     (0)  
+   Fe_tri2(OH)2+4   6.313e-11   1.186e-11   -10.200   -10.926    -0.726     (0)  
+   Fe_triCl2+      1.933e-11   1.741e-11   -10.714   -10.759    -0.045     (0)  
+   Fe_tri(OH)4-    8.645e-12   7.787e-12   -11.063   -11.109    -0.045     (0)  
+   Fe_tri3(OH)4+5   4.979e-13   3.653e-14   -12.303   -13.437    -1.135     (0)  
+   Fe_triCl3       1.594e-14   1.597e-14   -13.798   -13.797     0.001     (0)  
 H(0)          0.000e+00
    H2              0.000e+00   0.000e+00   -44.410   -44.409     0.001     28.61
 Na            1.000e-02
    Na+             1.000e-02   9.022e-03    -2.000    -2.045    -0.045     -1.38
-   NaOH            6.103e-22   6.117e-22   -21.214   -21.213     0.001     (0)  
+   NaOH            6.109e-22   6.124e-22   -21.214   -21.213     0.001     (0)  
 O(0)          5.465e-04
    O2              2.732e-04   2.739e-04    -3.563    -3.562     0.001     30.40
 
@@ -1135,7 +1135,7 @@ O(0)          5.465e-04
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
-  Goethite          6.66      5.66   -1.00  Fe_triOOH
+  Goethite          6.67      5.67   -1.00  Fe_triOOH
   H2(g)           -41.31    -44.41   -3.10  H2
   H2O(g)           -1.50     -0.00    1.50  H2O
   Halite           -5.65     -4.08    1.57  NaCl
@@ -1156,7 +1156,7 @@ Kinetics 1.
 
 	Rate name       Delta Moles Total Moles   Reactant        Coefficient
 
-	Fe_di_ox         -1.723e-06   1.000e+00   Fe_di                    -1
+	Fe_di_ox         -1.726e-06   1.000e+00   Fe_di                    -1
 	                                          Fe_tri                    1
 
 -------------------------------Phase assemblage--------------------------------
@@ -1164,31 +1164,30 @@ Kinetics 1.
                                                       Moles in assemblage
 Phase               SI  log IAP  log K(T, P)   Initial       Final       Delta
 
-O2(g)            -0.67    -3.56     -2.89    1.000e+01   1.000e+01  -4.308e-07
+O2(g)            -0.67    -3.56     -2.89    1.000e+01   1.000e+01  -4.315e-07
 
 -----------------------------Solution composition------------------------------
 
 	Elements           Molality       Moles
 
 	Cl                1.020e-02   1.020e-02
-	Fe_di             8.080e-05   8.080e-05
-	Fe_tri            1.920e-05   1.920e-05
+	Fe_di             8.077e-05   8.077e-05
+	Fe_tri            1.923e-05   1.923e-05
 	Na                1.000e-02   1.000e-02
 
 ----------------------------Description of solution----------------------------
 
-                                       pH  =   4.787      Charge balance
+                                       pH  =   4.788      Charge balance
                                        pe  =  15.842      Adjusted to redox equilibrium
-      Specific Conductance (�S/cm,  25�C)  = 1198
-                          Density (g/cm�)  =   0.99747
+      Specific Conductance (µS/cm,  25°C)  = 1198
+                          Density (g/cm³)  =   0.99747
                                Volume (L)  =   1.00314
+                        Viscosity (mPa s)  =   0.89124
                         Activity of water  =   1.000
                  Ionic strength (mol/kgw)  =   1.028e-02
                        Mass of water (kg)  =   1.000e+00
-                 Total alkalinity (eq/kg)  =   1.943e-05
-                    Total carbon (mol/kg)  =   0.000e+00
-                       Total CO2 (mol/kg)  =   0.000e+00
-                         Temperature (�C)  =  25.00
+                 Total alkalinity (eq/kg)  =   1.946e-05
+                         Temperature (°C)  =  25.00
                   Electrical balance (eq)  =   5.623e-14
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
                                Iterations  =  20
@@ -1198,37 +1197,38 @@ O2(g)            -0.67    -3.56     -2.89    1.000e+01   1.000e+01  -4.308e-07
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm�/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
-   H+              1.788e-05   1.631e-05    -4.748    -4.787    -0.040      0.00
-   OH-             6.901e-10   6.203e-10    -9.161    -9.207    -0.046     -4.03
+   H+              1.786e-05   1.630e-05    -4.748    -4.788    -0.040      0.00
+   OH-             6.908e-10   6.209e-10    -9.161    -9.207    -0.046     -4.03
    H2O             5.551e+01   9.996e-01     1.744    -0.000     0.000     18.07
 Cl            1.020e-02
    Cl-             1.020e-02   9.175e-03    -1.991    -2.037    -0.046     18.14
-   Fe_diCl+        7.411e-07   6.676e-07    -6.130    -6.175    -0.045     (0)  
-   Fe_triCl+2      8.433e-10   5.552e-10    -9.074    -9.256    -0.182     (0)  
-   Fe_triCl2+      2.526e-11   2.275e-11   -10.598   -10.643    -0.045     (0)  
-   Fe_triCl3       2.083e-14   2.088e-14   -13.681   -13.680     0.001     (0)  
-Fe_di         8.080e-05
-   Fe_di+2         8.006e-05   5.271e-05    -4.097    -4.278    -0.182     (0)  
-   Fe_diCl+        7.411e-07   6.676e-07    -6.130    -6.175    -0.045     (0)  
-   Fe_diOH+        1.134e-09   1.021e-09    -8.945    -8.991    -0.045     (0)  
-Fe_tri        1.920e-05
-   Fe_tri(OH)2+    1.786e-05   1.609e-05    -4.748    -4.794    -0.045     (0)  
-   Fe_triOH+2      1.204e-06   7.928e-07    -5.919    -6.101    -0.182     (0)  
-   Fe_tri(OH)3     1.267e-07   1.270e-07    -6.897    -6.896     0.001     (0)  
-   Fe_tri+3        5.132e-09   2.004e-09    -8.290    -8.698    -0.408     (0)  
-   Fe_triCl+2      8.433e-10   5.552e-10    -9.074    -9.256    -0.182     (0)  
-   Fe_tri2(OH)2+4   9.004e-11   1.692e-11   -10.046   -10.772    -0.726     (0)  
-   Fe_triCl2+      2.526e-11   2.275e-11   -10.598   -10.643    -0.045     (0)  
-   Fe_tri(OH)4-    7.880e-12   7.098e-12   -11.103   -11.149    -0.045     (0)  
-   Fe_tri3(OH)4+5   7.750e-13   5.687e-14   -12.111   -13.245    -1.134     (0)  
-   Fe_triCl3       2.083e-14   2.088e-14   -13.681   -13.680     0.001     (0)  
+   Fe_diCl+        7.408e-07   6.673e-07    -6.130    -6.176    -0.045     (0)  
+   HCl             5.099e-08   5.150e-08    -7.293    -7.288     0.004     (0)  
+   Fe_triCl+2      8.430e-10   5.551e-10    -9.074    -9.256    -0.182     (0)  
+   Fe_triCl2+      2.525e-11   2.275e-11   -10.598   -10.643    -0.045     (0)  
+   Fe_triCl3       2.082e-14   2.087e-14   -13.681   -13.680     0.001     (0)  
+Fe_di         8.077e-05
+   Fe_di+2         8.003e-05   5.269e-05    -4.097    -4.278    -0.182     (0)  
+   Fe_diCl+        7.408e-07   6.673e-07    -6.130    -6.176    -0.045     (0)  
+   Fe_diOH+        1.135e-09   1.022e-09    -8.945    -8.991    -0.045     (0)  
+Fe_tri        1.923e-05
+   Fe_tri(OH)2+    1.789e-05   1.612e-05    -4.747    -4.793    -0.045     (0)  
+   Fe_triOH+2      1.205e-06   7.934e-07    -5.919    -6.100    -0.182     (0)  
+   Fe_tri(OH)3     1.271e-07   1.274e-07    -6.896    -6.895     0.001     (0)  
+   Fe_tri+3        5.130e-09   2.003e-09    -8.290    -8.698    -0.408     (0)  
+   Fe_triCl+2      8.430e-10   5.551e-10    -9.074    -9.256    -0.182     (0)  
+   Fe_tri2(OH)2+4   9.017e-11   1.694e-11   -10.045   -10.771    -0.726     (0)  
+   Fe_triCl2+      2.525e-11   2.275e-11   -10.598   -10.643    -0.045     (0)  
+   Fe_tri(OH)4-    7.910e-12   7.125e-12   -11.102   -11.147    -0.045     (0)  
+   Fe_tri3(OH)4+5   7.776e-13   5.705e-14   -12.109   -13.244    -1.134     (0)  
+   Fe_triCl3       2.082e-14   2.087e-14   -13.681   -13.680     0.001     (0)  
 H(0)          0.000e+00
    H2              0.000e+00   0.000e+00   -44.410   -44.409     0.001     28.61
 Na            1.000e-02
    Na+             1.000e-02   9.022e-03    -2.000    -2.045    -0.045     -1.38
-   NaOH            5.583e-22   5.596e-22   -21.253   -21.252     0.001     (0)  
+   NaOH            5.589e-22   5.602e-22   -21.253   -21.252     0.001     (0)  
 O(0)          5.465e-04
    O2              2.732e-04   2.739e-04    -3.563    -3.562     0.001     30.40
 
@@ -1236,7 +1236,7 @@ O(0)          5.465e-04
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
-  Goethite          6.66      5.66   -1.00  Fe_triOOH
+  Goethite          6.67      5.67   -1.00  Fe_triOOH
   H2(g)           -41.31    -44.41   -3.10  H2
   H2O(g)           -1.50     -0.00    1.50  H2O
   Halite           -5.65     -4.08    1.57  NaCl
@@ -1257,7 +1257,7 @@ Kinetics 1.
 
 	Rate name       Delta Moles Total Moles   Reactant        Coefficient
 
-	Fe_di_ox         -1.451e-06   1.000e+00   Fe_di                    -1
+	Fe_di_ox         -1.453e-06   1.000e+00   Fe_di                    -1
 	                                          Fe_tri                    1
 
 -------------------------------Phase assemblage--------------------------------
@@ -1265,31 +1265,30 @@ Kinetics 1.
                                                       Moles in assemblage
 Phase               SI  log IAP  log K(T, P)   Initial       Final       Delta
 
-O2(g)            -0.67    -3.56     -2.89    1.000e+01   1.000e+01  -3.627e-07
+O2(g)            -0.67    -3.56     -2.89    1.000e+01   1.000e+01  -3.633e-07
 
 -----------------------------Solution composition------------------------------
 
 	Elements           Molality       Moles
 
 	Cl                1.020e-02   1.020e-02
-	Fe_di             7.935e-05   7.935e-05
-	Fe_tri            2.065e-05   2.065e-05
+	Fe_di             7.932e-05   7.932e-05
+	Fe_tri            2.068e-05   2.068e-05
 	Na                1.000e-02   1.000e-02
 
 ----------------------------Description of solution----------------------------
 
                                        pH  =   4.758      Charge balance
-                                       pe  =  15.872      Adjusted to redox equilibrium
-      Specific Conductance (�S/cm,  25�C)  = 1198
-                          Density (g/cm�)  =   0.99747
+                                       pe  =  15.871      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm,  25°C)  = 1198
+                          Density (g/cm³)  =   0.99747
                                Volume (L)  =   1.00314
+                        Viscosity (mPa s)  =   0.89124
                         Activity of water  =   1.000
                  Ionic strength (mol/kgw)  =   1.028e-02
                        Mass of water (kg)  =   1.000e+00
-                 Total alkalinity (eq/kg)  =   2.088e-05
-                    Total carbon (mol/kg)  =   0.000e+00
-                       Total CO2 (mol/kg)  =   0.000e+00
-                         Temperature (�C)  =  25.00
+                 Total alkalinity (eq/kg)  =   2.091e-05
+                         Temperature (°C)  =  25.00
                   Electrical balance (eq)  =   5.664e-14
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
                                Iterations  =  20
@@ -1299,37 +1298,38 @@ O2(g)            -0.67    -3.56     -2.89    1.000e+01   1.000e+01  -3.627e-07
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm�/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
-   H+              1.915e-05   1.747e-05    -4.718    -4.758    -0.040      0.00
-   OH-             6.443e-10   5.791e-10    -9.191    -9.237    -0.046     -4.03
+   H+              1.913e-05   1.745e-05    -4.718    -4.758    -0.040      0.00
+   OH-             6.449e-10   5.797e-10    -9.190    -9.237    -0.046     -4.03
    H2O             5.551e+01   9.996e-01     1.744    -0.000     0.000     18.07
 Cl            1.020e-02
    Cl-             1.020e-02   9.175e-03    -1.991    -2.037    -0.046     18.14
-   Fe_diCl+        7.278e-07   6.556e-07    -6.138    -6.183    -0.045     (0)  
-   Fe_triCl+2      1.036e-09   6.823e-10    -8.985    -9.166    -0.182     (0)  
-   Fe_triCl2+      3.104e-11   2.796e-11   -10.508   -10.553    -0.045     (0)  
+   Fe_diCl+        7.275e-07   6.553e-07    -6.138    -6.184    -0.045     (0)  
+   HCl             5.461e-08   5.516e-08    -7.263    -7.258     0.004     (0)  
+   Fe_triCl+2      1.036e-09   6.821e-10    -8.985    -9.166    -0.182     (0)  
+   Fe_triCl2+      3.103e-11   2.795e-11   -10.508   -10.554    -0.045     (0)  
    Fe_triCl3       2.559e-14   2.565e-14   -13.592   -13.591     0.001     (0)  
-Fe_di         7.935e-05
-   Fe_di+2         7.862e-05   5.177e-05    -4.104    -4.286    -0.182     (0)  
-   Fe_diCl+        7.278e-07   6.556e-07    -6.138    -6.183    -0.045     (0)  
-   Fe_diOH+        1.040e-09   9.366e-10    -8.983    -9.028    -0.045     (0)  
-Fe_tri        2.065e-05
-   Fe_tri(OH)2+    1.913e-05   1.723e-05    -4.718    -4.764    -0.045     (0)  
-   Fe_triOH+2      1.382e-06   9.096e-07    -5.860    -6.041    -0.182     (0)  
-   Fe_tri(OH)3     1.267e-07   1.270e-07    -6.897    -6.896     0.001     (0)  
-   Fe_tri+3        6.306e-09   2.462e-09    -8.200    -8.609    -0.408     (0)  
-   Fe_triCl+2      1.036e-09   6.823e-10    -8.985    -9.166    -0.182     (0)  
-   Fe_tri2(OH)2+4   1.185e-10   2.227e-11    -9.926   -10.652    -0.726     (0)  
-   Fe_triCl2+      3.104e-11   2.796e-11   -10.508   -10.553    -0.045     (0)  
-   Fe_tri(OH)4-    7.358e-12   6.628e-12   -11.133   -11.179    -0.045     (0)  
-   Fe_tri3(OH)4+5   1.093e-12   8.019e-14   -11.961   -13.096    -1.134     (0)  
+Fe_di         7.932e-05
+   Fe_di+2         7.859e-05   5.174e-05    -4.105    -4.286    -0.182     (0)  
+   Fe_diCl+        7.275e-07   6.553e-07    -6.138    -6.184    -0.045     (0)  
+   Fe_diOH+        1.040e-09   9.372e-10    -8.983    -9.028    -0.045     (0)  
+Fe_tri        2.068e-05
+   Fe_tri(OH)2+    1.917e-05   1.726e-05    -4.717    -4.763    -0.045     (0)  
+   Fe_triOH+2      1.383e-06   9.103e-07    -5.859    -6.041    -0.182     (0)  
+   Fe_tri(OH)3     1.271e-07   1.274e-07    -6.896    -6.895     0.001     (0)  
+   Fe_tri+3        6.304e-09   2.462e-09    -8.200    -8.609    -0.408     (0)  
+   Fe_triCl+2      1.036e-09   6.821e-10    -8.985    -9.166    -0.182     (0)  
+   Fe_tri2(OH)2+4   1.187e-10   2.230e-11    -9.926   -10.652    -0.726     (0)  
+   Fe_triCl2+      3.103e-11   2.795e-11   -10.508   -10.554    -0.045     (0)  
+   Fe_tri(OH)4-    7.386e-12   6.654e-12   -11.132   -11.177    -0.045     (0)  
+   Fe_tri3(OH)4+5   1.096e-12   8.045e-14   -11.960   -13.094    -1.134     (0)  
    Fe_triCl3       2.559e-14   2.565e-14   -13.592   -13.591     0.001     (0)  
 H(0)          0.000e+00
    H2              0.000e+00   0.000e+00   -44.410   -44.409     0.001     28.61
 Na            1.000e-02
    Na+             1.000e-02   9.022e-03    -2.000    -2.045    -0.045     -1.38
-   NaOH            5.213e-22   5.225e-22   -21.283   -21.282     0.001     (0)  
+   NaOH            5.218e-22   5.230e-22   -21.283   -21.281     0.001     (0)  
 O(0)          5.465e-04
    O2              2.732e-04   2.739e-04    -3.563    -3.562     0.001     30.40
 
@@ -1337,7 +1337,7 @@ O(0)          5.465e-04
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
-  Goethite          6.66      5.66   -1.00  Fe_triOOH
+  Goethite          6.67      5.67   -1.00  Fe_triOOH
   H2(g)           -41.31    -44.41   -3.10  H2
   H2O(g)           -1.50     -0.00    1.50  H2O
   Halite           -5.65     -4.08    1.57  NaCl
@@ -1354,7 +1354,3 @@ End of simulation.
 Reading input data for simulation 3.
 ------------------------------------
 
--------------------------------
-End of Run after 0.031 Seconds.
--------------------------------
-
diff --git a/ex9.sel b/ex9.sel
index ec6fe1a1..16d27130 100644
--- a/ex9.sel
+++ b/ex9.sel
@@ -1,13 +1,13 @@
         Days	       Fe(2)	       Fe(3)	          pH	 si_goethite	
   0.0000e+00	  1.0000e+02	  0.0000e+00	  7.0000e+00	 -9.9990e+01	
-  1.1574e-03	  9.8934e+01	  1.0659e+00	  6.0444e+00	  6.6428e+00	
-  5.7870e-03	  9.8192e+01	  1.8075e+00	  5.8065e+00	  6.6545e+00	
-  4.1667e-02	  9.6567e+01	  3.4332e+00	  5.5216e+00	  6.6603e+00	
-  1.6667e-01	  9.4600e+01	  5.4003e+00	  5.3238e+00	  6.6621e+00	
-  4.1667e-01	  9.2711e+01	  7.2889e+00	  5.1945e+00	  6.6628e+00	
-  1.0000e+00	  9.0288e+01	  9.7124e+00	  5.0720e+00	  6.6633e+00	
-  2.0000e+00	  8.7808e+01	  1.2192e+01	  4.9760e+00	  6.6635e+00	
-  4.0000e+00	  8.4698e+01	  1.5302e+01	  4.8811e+00	  6.6638e+00	
-  6.0000e+00	  8.2526e+01	  1.7474e+01	  4.8262e+00	  6.6639e+00	
-  8.0000e+00	  8.0803e+01	  1.9197e+01	  4.7875e+00	  6.6640e+00	
-  1.0000e+01	  7.9352e+01	  2.0648e+01	  4.7577e+00	  6.6640e+00	
+  1.1574e-03	  9.8933e+01	  1.0673e+00	  6.0448e+00	  6.6437e+00	
+  5.7870e-03	  9.8190e+01	  1.8102e+00	  5.8069e+00	  6.6555e+00	
+  4.1667e-02	  9.6561e+01	  3.4389e+00	  5.5220e+00	  6.6614e+00	
+  1.6667e-01	  9.4590e+01	  5.4095e+00	  5.3242e+00	  6.6632e+00	
+  4.1667e-01	  9.2698e+01	  7.3016e+00	  5.1949e+00	  6.6640e+00	
+  1.0000e+00	  9.0271e+01	  9.7294e+00	  5.0724e+00	  6.6644e+00	
+  2.0000e+00	  8.7787e+01	  1.2213e+01	  4.9764e+00	  6.6647e+00	
+  4.0000e+00	  8.4672e+01	  1.5328e+01	  4.8815e+00	  6.6650e+00	
+  6.0000e+00	  8.2496e+01	  1.7504e+01	  4.8266e+00	  6.6651e+00	
+  8.0000e+00	  8.0770e+01	  1.9230e+01	  4.7879e+00	  6.6652e+00	
+  1.0000e+01	  7.9317e+01	  2.0683e+01	  4.7581e+00	  6.6653e+00	

From 322a40bb3a8db90d73fe707afaee51381e422aad Mon Sep 17 00:00:00 2001
From: Darth Vader <darth@empire.com>
Date: Sun, 28 May 2023 19:59:33 +0000
Subject: [PATCH 084/384] Squashed 'phreeqcpp/' changes from 6dade54..8fa568f

8fa568f removed src/print.cpp.utf8
d140c3f End of Run after

git-subtree-dir: phreeqcpp
git-subtree-split: 8fa568f0b446527445c0601dc860cfeab5626212
---
 print.cpp | 6 +++---
 1 file changed, 3 insertions(+), 3 deletions(-)

diff --git a/print.cpp b/print.cpp
index f93d8299..367b3c52 100644
--- a/print.cpp
+++ b/print.cpp
@@ -2213,7 +2213,7 @@ print_totals(void)
 		output_msg(sformatf("%35s%3.0f%7s%i\n",
 				   "Specific Conductance (uS/cm, ", tc_x, "oC)  = ", (int) SC));
 #else
-		output_msg(sformatf("%35s%3.0f%7s%i\n",
+		output_msg(sformatf("%36s%3.0f%7s%i\n",
 				   "Specific Conductance (µS/cm, ", tc_x, "°C)  = ", (int) SC));
 #endif
 	}
@@ -2224,7 +2224,7 @@ print_totals(void)
 #ifdef NO_UTF8_ENCODING
 		output_msg(sformatf("%45s%9.5f", "Density (g/cm3)  = ",
 #else
-		output_msg(sformatf("%45s%9.5f", "Density (g/cm³)  = ",
+		output_msg(sformatf("%46s%9.5f", "Density (g/cm³)  = ",
 #endif
 			   (double) dens));
 		if (state == INITIAL_SOLUTION && use.Get_solution_ptr()->Get_initial_data()->Get_calc_density())
@@ -2279,7 +2279,7 @@ print_totals(void)
 #ifdef NO_UTF8_ENCODING
 	output_msg(sformatf("%45s%6.2f\n", "Temperature (oC)  = ",
 #else
-	output_msg(sformatf("%45s%6.2f\n", "Temperature (°C)  = ",
+	output_msg(sformatf("%46s%6.2f\n", "Temperature (°C)  = ",
 #endif
 			   (double) tc_x));
 

From e007a52c1dd90f0da15410a946f6573060710549 Mon Sep 17 00:00:00 2001
From: "Charlton, Scott R" <charlton@usgs.gov>
Date: Sun, 28 May 2023 20:14:57 -0600
Subject: [PATCH 085/384] Updated for phreeqc changes Introduce end-of-line
 normalization for CMakeLists.txt

---
 CMakeLists.txt        | 20 ++++++++++----------
 excel/CMakeLists.txt  | 21 +++++++++------------
 python/CMakeLists.txt | 25 +++++++++++--------------
 3 files changed, 30 insertions(+), 36 deletions(-)

diff --git a/CMakeLists.txt b/CMakeLists.txt
index 518e47ce..6677cbed 100644
--- a/CMakeLists.txt
+++ b/CMakeLists.txt
@@ -1,10 +1,10 @@
-add_subdirectory(excel)
-add_subdirectory(python)
-
-SET(COM_Files
-README.txt
-)
-
-SET(COM_Dir ${EXAMPLES_DIR}/com)
-
-install(FILES ${COM_Files} DESTINATION ${COM_Dir})
+add_subdirectory(excel)
+add_subdirectory(python)
+
+SET(COM_Files
+README.txt
+)
+
+SET(COM_Dir ${EXAMPLES_DIR}/com)
+
+install(FILES ${COM_Files} DESTINATION ${COM_Dir})
diff --git a/excel/CMakeLists.txt b/excel/CMakeLists.txt
index c249a451..85c067c7 100644
--- a/excel/CMakeLists.txt
+++ b/excel/CMakeLists.txt
@@ -1,12 +1,9 @@
-SET(Excel_Files
-phreeqc.dat
-runphreeqc.xls
-withcallback.xls
-)
-
-SET(Excel_Dir ${EXAMPLES_DIR}/com/excel)
-
-install(FILES ${Excel_Files} DESTINATION ${Excel_Dir})
-
-
-
+SET(Excel_Files
+phreeqc.dat
+runphreeqc.xls
+withcallback.xls
+)
+
+SET(Excel_Dir ${EXAMPLES_DIR}/com/excel)
+
+install(FILES ${Excel_Files} DESTINATION ${Excel_Dir})
diff --git a/python/CMakeLists.txt b/python/CMakeLists.txt
index 60a2c5bd..557b24a7 100644
--- a/python/CMakeLists.txt
+++ b/python/CMakeLists.txt
@@ -1,14 +1,11 @@
-SET(Python_Files
-Gypsum.py
-parallel_advect.py
-phreeqc.dat
-pitzer.dat
-wateq4f.dat
-)
-
-SET(Python_Dir ${EXAMPLES_DIR}/com/python)
-
-install(FILES ${Python_Files} DESTINATION ${Python_Dir})
-
-
-
+SET(Python_Files
+Gypsum.py
+parallel_advect.py
+phreeqc.dat
+pitzer.dat
+wateq4f.dat
+)
+
+SET(Python_Dir ${EXAMPLES_DIR}/com/python)
+
+install(FILES ${Python_Files} DESTINATION ${Python_Dir})

From 5fe290beff62c5de43bf4e776e94d5b55db85cca Mon Sep 17 00:00:00 2001
From: "Charlton, Scott R" <charlton@usgs.gov>
Date: Sun, 28 May 2023 20:14:57 -0600
Subject: [PATCH 086/384] Updated for phreeqc changes Introduce end-of-line
 normalization for CMakeLists.txt

---
 CMakeLists.txt | 650 ++++++++++++++++++++++++-------------------------
 1 file changed, 325 insertions(+), 325 deletions(-)

diff --git a/CMakeLists.txt b/CMakeLists.txt
index 8f5dac59..758e7fe6 100644
--- a/CMakeLists.txt
+++ b/CMakeLists.txt
@@ -1,325 +1,325 @@
-cmake_minimum_required (VERSION 3.9)
-
-SET(phreeqc_EXAMPLES
-co2.tsv
-ex1
-ex2
-ex2b
-ex2b.tsv
-ex3
-ex4
-ex5
-ex6
-ex7
-ex8
-ex9
-ex10
-ex11
-ex12
-ex12a
-ex13a
-ex13ac
-ex13b
-ex13c
-ex14
-ex15
-ex15a
-ex15b
-ex15.dat
-ex16
-ex17
-ex17b
-ex18
-ex19
-ex19_meas.tsv
-ex19b
-ex20a
-ex20b
-ex20-c13.tsv
-ex20-c14.tsv
-ex21
-ex21_Cl_tr_rad.tsv
-ex21_Cs_rad.tsv
-ex21_HTO_rad.tsv
-ex21_Na_tr_rad.tsv
-ex22
-Zn1e_4
-Zn1e_7
-)
-
-if(WIN32)
-  install (FILES ${phreeqc_EXAMPLES} DESTINATION examples)
-else()
-  install (FILES ${phreeqc_EXAMPLES} DESTINATION ${CMAKE_INSTALL_DOCDIR}/examples)
-endif()
-
-#
-# copy tsv files to build directories for testing
-#
-
-# ex2b.tsv
-configure_file (
-  "ex2b.tsv"
-  "ex2b.tsv"
-  )
-
-# ex19_meas.tsv
-configure_file (
-  "ex19_meas.tsv"
-  "ex19_meas.tsv"
-  )
-
-# ex20-c13.tsv
-configure_file (
-  "ex20-c13.tsv"
-  "ex20-c13.tsv"
-  )
-
-# ex20-c14.tsv
-configure_file (
-  "ex20-c14.tsv"
-  "ex20-c14.tsv"
-  )
-
-# ex21_Cl_tr_rad.tsv
-configure_file (
-  "ex21_Cl_tr_rad.tsv"
-  "ex21_Cl_tr_rad.tsv"
-  )
-
-# ex21_Cs_rad.tsv
-configure_file (
-  "ex21_Cs_rad.tsv"
-  "ex21_Cs_rad.tsv"
-  )
-
-# ex21_HTO_rad.tsv
-configure_file (
-  "ex21_HTO_rad.tsv"
-  "ex21_HTO_rad.tsv"
-  )
-
-# ex21_Na_tr_rad.tsv
-configure_file (
-  "ex21_Na_tr_rad.tsv"
-  "ex21_Na_tr_rad.tsv"
-  )
-
-# co2.tsv
-configure_file (
-  "co2.tsv"
-  "co2.tsv"
-  )
-
-#
-# run examples for testing
-#
-
-# ex1
-configure_file(ex1 ex1 COPYONLY)
-add_test(NAME examples.ex1
-  COMMAND $<TARGET_FILE:phreeqc> ../examples/ex1 ex1.out ../database/phreeqc.dat ex1.log
-)
-
-# ex2
-configure_file(ex2 ex2 COPYONLY)
-add_test(NAME examples.ex2
-  COMMAND $<TARGET_FILE:phreeqc> ../examples/ex2 ex2.out ../database/phreeqc.dat ex2.log
-)
-
-# ex2b
-configure_file(ex2b ex2b COPYONLY)
-add_test(NAME examples.ex2b
-  COMMAND $<TARGET_FILE:phreeqc> ../examples/ex2b ex2b.out ../database/phreeqc.dat ex2b.log
-)
-
-# ex3
-configure_file(ex3 ex3 COPYONLY)
-add_test(NAME examples.ex3
-  COMMAND $<TARGET_FILE:phreeqc> ../examples/ex3 ex3.out ../database/phreeqc.dat ex3.log
-)
-
-# ex4
-configure_file(ex4 ex4 COPYONLY)
-add_test(NAME examples.ex4
-  COMMAND $<TARGET_FILE:phreeqc> ../examples/ex4 ex4.out ../database/phreeqc.dat ex4.log
-)
-
-# ex5
-configure_file(ex5 ex5 COPYONLY)
-add_test(NAME examples.ex5
-  COMMAND $<TARGET_FILE:phreeqc> ../examples/ex5 ex5.out ../database/phreeqc.dat ex5.log
-)
-
-# ex6
-configure_file(ex6 ex6 COPYONLY)
-add_test(NAME examples.ex6
-  COMMAND $<TARGET_FILE:phreeqc> ../examples/ex6 ex6.out ../database/phreeqc.dat ex6.log
-)
-
-# ex7
-configure_file(ex7 ex7 COPYONLY)
-add_test(NAME examples.ex7
-  COMMAND $<TARGET_FILE:phreeqc> ../examples/ex7 ex7.out ../database/phreeqc.dat ex7.log
-)
-
-# ex8
-configure_file(ex8 ex8 COPYONLY)
-add_test(NAME examples.ex8
-  COMMAND $<TARGET_FILE:phreeqc> ../examples/ex8 ex8.out ../database/phreeqc.dat ex8.log
-)
-
-# ex9
-configure_file(ex9 ex9 COPYONLY)
-add_test(NAME examples.ex9
-  COMMAND $<TARGET_FILE:phreeqc> ../examples/ex9 ex9.out ../database/phreeqc.dat ex9.log
-)
-
-# ex10
-configure_file(ex10 ex10 COPYONLY)
-add_test(NAME examples.ex10
-  COMMAND $<TARGET_FILE:phreeqc> ../examples/ex10 ex10.out ../database/phreeqc.dat ex10.log
-)
-
-# ex11
-configure_file(ex11 ex11 COPYONLY)
-add_test(NAME examples.ex11
-  COMMAND $<TARGET_FILE:phreeqc> ../examples/ex11 ex11.out ../database/phreeqc.dat ex11.log
-)
-
-# ex12
-configure_file(ex12 ex12 COPYONLY)
-add_test(NAME examples.ex12
-  COMMAND $<TARGET_FILE:phreeqc> ../examples/ex12 ex12.out ../database/phreeqc.dat ex12.log
-)
-
-# ex12a
-configure_file(ex12a ex12a COPYONLY)
-add_test(NAME examples.ex12a
-  COMMAND $<TARGET_FILE:phreeqc> ../examples/ex12a ex12a.out ../database/phreeqc.dat ex12a.log
-)
-
-# ex13a
-configure_file(ex13a ex13a COPYONLY)
-add_test(NAME examples.ex13a
-  COMMAND $<TARGET_FILE:phreeqc> ../examples/ex13a ex13a.out ../database/phreeqc.dat ex13a.log
-)
-
-# ex13b
-configure_file(ex13b ex13b COPYONLY)
-add_test(NAME examples.ex13b
-  COMMAND $<TARGET_FILE:phreeqc> ../examples/ex13b ex13b.out ../database/phreeqc.dat ex13b.log
-)
-
-# ex13c
-configure_file(ex13c ex13c COPYONLY)
-add_test(NAME examples.ex13c
-  COMMAND $<TARGET_FILE:phreeqc> ../examples/ex13c ex13c.out ../database/phreeqc.dat ex13c.log
-)
-
-# ex13ac
-configure_file(ex13ac ex13ac COPYONLY)
-add_test(NAME examples.ex13ac
-  COMMAND $<TARGET_FILE:phreeqc> ../examples/ex13ac ex13ac.out ../database/phreeqc.dat ex13ac.log
-)
-
-# ex14
-configure_file(ex14 ex14 COPYONLY)
-add_test(NAME examples.ex14
-  COMMAND $<TARGET_FILE:phreeqc> ../examples/ex14 ex14.out ../database/phreeqc.dat ex14.log
-)
-
-# ex15
-configure_file(ex15 ex15 COPYONLY)
-configure_file(ex15.dat ex15.dat COPYONLY)
-add_test(NAME examples.ex15
-  COMMAND $<TARGET_FILE:phreeqc> ../examples/ex15 ex15.out ../examples/ex15.dat ex15.log
-)
-
-# ex15a
-configure_file(ex15a ex15a COPYONLY)
-add_test(NAME examples.ex15a
-  COMMAND $<TARGET_FILE:phreeqc> ../examples/ex15a ex15a.out ../examples/ex15.dat ex15a.log
-)
-
-# ex15b
-configure_file(ex15b ex15b COPYONLY)
-add_test(NAME examples.ex15b
-  COMMAND $<TARGET_FILE:phreeqc> ../examples/ex15b ex15b.out ../examples/ex15.dat ex15b.log
-)
-
-# ex16
-configure_file(ex16 ex16 COPYONLY)
-add_test(NAME examples.ex16
-  COMMAND $<TARGET_FILE:phreeqc> ../examples/ex16 ex16.out ../database/phreeqc.dat ex16.log
-)
-	
-# ex17
-configure_file(ex17 ex17 COPYONLY)
-add_test(NAME examples.ex17
-  COMMAND $<TARGET_FILE:phreeqc> ../examples/ex17 ex17.out ../database/pitzer.dat ex17.log
-)
-
-# ex17b
-configure_file(ex17b ex17b COPYONLY)
-add_test(NAME examples.ex17b
-  COMMAND $<TARGET_FILE:phreeqc> ../examples/ex17b ex17b.out ../database/pitzer.dat ex17b.log
-)
-
-# ex18
-configure_file(ex18 ex18 COPYONLY)
-add_test(NAME examples.ex18
-  COMMAND $<TARGET_FILE:phreeqc> ../examples/ex18 ex18.out ../database/phreeqc.dat ex18.log
-)
-
-# ex19
-configure_file(ex19 ex19 COPYONLY)
-add_test(NAME examples.ex19
-  COMMAND $<TARGET_FILE:phreeqc> ../examples/ex19 ex19.out ../database/phreeqc.dat ex19.log
-)
-
-# ex19b
-configure_file(ex19b ex19b COPYONLY)
-add_test(NAME examples.ex19b
-  COMMAND $<TARGET_FILE:phreeqc> ../examples/ex19b ex19b.out ../database/phreeqc.dat ex19b.log
-)
-
-# ex20a
-configure_file(ex20a ex20a COPYONLY)
-add_test(NAME examples.ex20a
-  COMMAND $<TARGET_FILE:phreeqc> ../examples/ex20a ex20a.out ../database/iso.dat ex20a.log
-)
-
-# ex20b
-configure_file(ex20b ex20b COPYONLY)
-add_test(NAME examples.ex20b
-  COMMAND $<TARGET_FILE:phreeqc> ../examples/ex20b ex20b.out ../database/iso.dat ex20b.log
-)
-
-# ex21
-configure_file(ex21 ex21 COPYONLY)
-add_test(NAME examples.ex21
-  COMMAND $<TARGET_FILE:phreeqc> ../examples/ex21 ex21.out ../database/phreeqc.dat ex21.log
-)
-
-# ex22
-configure_file(ex22 ex22 COPYONLY)
-add_test(NAME examples.ex22
-  COMMAND $<TARGET_FILE:phreeqc> ../examples/ex22 ex22.out ../database/phreeqc.dat ex22.log
-)
-
-# Note when setting labels we can't use the following:
-#   set_tests_properties(${test} PROPERTIES LABELS "pitzer")
-# since it will overwrite any existing labels already set
-
-# long_debug
-# > 600 seconds Debug
-set(LONG_DEBUG
-  examples.ex21
-)
-
-# label tests that take too long
-foreach(test ${LONG_DEBUG})
-  set_property(TEST ${test} APPEND PROPERTY LABELS "long_debug")
-  set_property(TEST ${test} APPEND PROPERTY LABELS "long_memcheck")
-endforeach()
+cmake_minimum_required (VERSION 3.9)
+
+SET(phreeqc_EXAMPLES
+co2.tsv
+ex1
+ex2
+ex2b
+ex2b.tsv
+ex3
+ex4
+ex5
+ex6
+ex7
+ex8
+ex9
+ex10
+ex11
+ex12
+ex12a
+ex13a
+ex13ac
+ex13b
+ex13c
+ex14
+ex15
+ex15a
+ex15b
+ex15.dat
+ex16
+ex17
+ex17b
+ex18
+ex19
+ex19_meas.tsv
+ex19b
+ex20a
+ex20b
+ex20-c13.tsv
+ex20-c14.tsv
+ex21
+ex21_Cl_tr_rad.tsv
+ex21_Cs_rad.tsv
+ex21_HTO_rad.tsv
+ex21_Na_tr_rad.tsv
+ex22
+Zn1e_4
+Zn1e_7
+)
+
+if(WIN32)
+  install (FILES ${phreeqc_EXAMPLES} DESTINATION examples)
+else()
+  install (FILES ${phreeqc_EXAMPLES} DESTINATION ${CMAKE_INSTALL_DOCDIR}/examples)
+endif()
+
+#
+# copy tsv files to build directories for testing
+#
+
+# ex2b.tsv
+configure_file (
+  "ex2b.tsv"
+  "ex2b.tsv"
+  )
+
+# ex19_meas.tsv
+configure_file (
+  "ex19_meas.tsv"
+  "ex19_meas.tsv"
+  )
+
+# ex20-c13.tsv
+configure_file (
+  "ex20-c13.tsv"
+  "ex20-c13.tsv"
+  )
+
+# ex20-c14.tsv
+configure_file (
+  "ex20-c14.tsv"
+  "ex20-c14.tsv"
+  )
+
+# ex21_Cl_tr_rad.tsv
+configure_file (
+  "ex21_Cl_tr_rad.tsv"
+  "ex21_Cl_tr_rad.tsv"
+  )
+
+# ex21_Cs_rad.tsv
+configure_file (
+  "ex21_Cs_rad.tsv"
+  "ex21_Cs_rad.tsv"
+  )
+
+# ex21_HTO_rad.tsv
+configure_file (
+  "ex21_HTO_rad.tsv"
+  "ex21_HTO_rad.tsv"
+  )
+
+# ex21_Na_tr_rad.tsv
+configure_file (
+  "ex21_Na_tr_rad.tsv"
+  "ex21_Na_tr_rad.tsv"
+  )
+
+# co2.tsv
+configure_file (
+  "co2.tsv"
+  "co2.tsv"
+  )
+
+#
+# run examples for testing
+#
+
+# ex1
+configure_file(ex1 ex1 COPYONLY)
+add_test(NAME examples.ex1
+  COMMAND $<TARGET_FILE:phreeqc> ../examples/ex1 ex1.out ../database/phreeqc.dat ex1.log
+)
+
+# ex2
+configure_file(ex2 ex2 COPYONLY)
+add_test(NAME examples.ex2
+  COMMAND $<TARGET_FILE:phreeqc> ../examples/ex2 ex2.out ../database/phreeqc.dat ex2.log
+)
+
+# ex2b
+configure_file(ex2b ex2b COPYONLY)
+add_test(NAME examples.ex2b
+  COMMAND $<TARGET_FILE:phreeqc> ../examples/ex2b ex2b.out ../database/phreeqc.dat ex2b.log
+)
+
+# ex3
+configure_file(ex3 ex3 COPYONLY)
+add_test(NAME examples.ex3
+  COMMAND $<TARGET_FILE:phreeqc> ../examples/ex3 ex3.out ../database/phreeqc.dat ex3.log
+)
+
+# ex4
+configure_file(ex4 ex4 COPYONLY)
+add_test(NAME examples.ex4
+  COMMAND $<TARGET_FILE:phreeqc> ../examples/ex4 ex4.out ../database/phreeqc.dat ex4.log
+)
+
+# ex5
+configure_file(ex5 ex5 COPYONLY)
+add_test(NAME examples.ex5
+  COMMAND $<TARGET_FILE:phreeqc> ../examples/ex5 ex5.out ../database/phreeqc.dat ex5.log
+)
+
+# ex6
+configure_file(ex6 ex6 COPYONLY)
+add_test(NAME examples.ex6
+  COMMAND $<TARGET_FILE:phreeqc> ../examples/ex6 ex6.out ../database/phreeqc.dat ex6.log
+)
+
+# ex7
+configure_file(ex7 ex7 COPYONLY)
+add_test(NAME examples.ex7
+  COMMAND $<TARGET_FILE:phreeqc> ../examples/ex7 ex7.out ../database/phreeqc.dat ex7.log
+)
+
+# ex8
+configure_file(ex8 ex8 COPYONLY)
+add_test(NAME examples.ex8
+  COMMAND $<TARGET_FILE:phreeqc> ../examples/ex8 ex8.out ../database/phreeqc.dat ex8.log
+)
+
+# ex9
+configure_file(ex9 ex9 COPYONLY)
+add_test(NAME examples.ex9
+  COMMAND $<TARGET_FILE:phreeqc> ../examples/ex9 ex9.out ../database/phreeqc.dat ex9.log
+)
+
+# ex10
+configure_file(ex10 ex10 COPYONLY)
+add_test(NAME examples.ex10
+  COMMAND $<TARGET_FILE:phreeqc> ../examples/ex10 ex10.out ../database/phreeqc.dat ex10.log
+)
+
+# ex11
+configure_file(ex11 ex11 COPYONLY)
+add_test(NAME examples.ex11
+  COMMAND $<TARGET_FILE:phreeqc> ../examples/ex11 ex11.out ../database/phreeqc.dat ex11.log
+)
+
+# ex12
+configure_file(ex12 ex12 COPYONLY)
+add_test(NAME examples.ex12
+  COMMAND $<TARGET_FILE:phreeqc> ../examples/ex12 ex12.out ../database/phreeqc.dat ex12.log
+)
+
+# ex12a
+configure_file(ex12a ex12a COPYONLY)
+add_test(NAME examples.ex12a
+  COMMAND $<TARGET_FILE:phreeqc> ../examples/ex12a ex12a.out ../database/phreeqc.dat ex12a.log
+)
+
+# ex13a
+configure_file(ex13a ex13a COPYONLY)
+add_test(NAME examples.ex13a
+  COMMAND $<TARGET_FILE:phreeqc> ../examples/ex13a ex13a.out ../database/phreeqc.dat ex13a.log
+)
+
+# ex13b
+configure_file(ex13b ex13b COPYONLY)
+add_test(NAME examples.ex13b
+  COMMAND $<TARGET_FILE:phreeqc> ../examples/ex13b ex13b.out ../database/phreeqc.dat ex13b.log
+)
+
+# ex13c
+configure_file(ex13c ex13c COPYONLY)
+add_test(NAME examples.ex13c
+  COMMAND $<TARGET_FILE:phreeqc> ../examples/ex13c ex13c.out ../database/phreeqc.dat ex13c.log
+)
+
+# ex13ac
+configure_file(ex13ac ex13ac COPYONLY)
+add_test(NAME examples.ex13ac
+  COMMAND $<TARGET_FILE:phreeqc> ../examples/ex13ac ex13ac.out ../database/phreeqc.dat ex13ac.log
+)
+
+# ex14
+configure_file(ex14 ex14 COPYONLY)
+add_test(NAME examples.ex14
+  COMMAND $<TARGET_FILE:phreeqc> ../examples/ex14 ex14.out ../database/phreeqc.dat ex14.log
+)
+
+# ex15
+configure_file(ex15 ex15 COPYONLY)
+configure_file(ex15.dat ex15.dat COPYONLY)
+add_test(NAME examples.ex15
+  COMMAND $<TARGET_FILE:phreeqc> ../examples/ex15 ex15.out ../examples/ex15.dat ex15.log
+)
+
+# ex15a
+configure_file(ex15a ex15a COPYONLY)
+add_test(NAME examples.ex15a
+  COMMAND $<TARGET_FILE:phreeqc> ../examples/ex15a ex15a.out ../examples/ex15.dat ex15a.log
+)
+
+# ex15b
+configure_file(ex15b ex15b COPYONLY)
+add_test(NAME examples.ex15b
+  COMMAND $<TARGET_FILE:phreeqc> ../examples/ex15b ex15b.out ../examples/ex15.dat ex15b.log
+)
+
+# ex16
+configure_file(ex16 ex16 COPYONLY)
+add_test(NAME examples.ex16
+  COMMAND $<TARGET_FILE:phreeqc> ../examples/ex16 ex16.out ../database/phreeqc.dat ex16.log
+)
+
+# ex17
+configure_file(ex17 ex17 COPYONLY)
+add_test(NAME examples.ex17
+  COMMAND $<TARGET_FILE:phreeqc> ../examples/ex17 ex17.out ../database/pitzer.dat ex17.log
+)
+
+# ex17b
+configure_file(ex17b ex17b COPYONLY)
+add_test(NAME examples.ex17b
+  COMMAND $<TARGET_FILE:phreeqc> ../examples/ex17b ex17b.out ../database/pitzer.dat ex17b.log
+)
+
+# ex18
+configure_file(ex18 ex18 COPYONLY)
+add_test(NAME examples.ex18
+  COMMAND $<TARGET_FILE:phreeqc> ../examples/ex18 ex18.out ../database/phreeqc.dat ex18.log
+)
+
+# ex19
+configure_file(ex19 ex19 COPYONLY)
+add_test(NAME examples.ex19
+  COMMAND $<TARGET_FILE:phreeqc> ../examples/ex19 ex19.out ../database/phreeqc.dat ex19.log
+)
+
+# ex19b
+configure_file(ex19b ex19b COPYONLY)
+add_test(NAME examples.ex19b
+  COMMAND $<TARGET_FILE:phreeqc> ../examples/ex19b ex19b.out ../database/phreeqc.dat ex19b.log
+)
+
+# ex20a
+configure_file(ex20a ex20a COPYONLY)
+add_test(NAME examples.ex20a
+  COMMAND $<TARGET_FILE:phreeqc> ../examples/ex20a ex20a.out ../database/iso.dat ex20a.log
+)
+
+# ex20b
+configure_file(ex20b ex20b COPYONLY)
+add_test(NAME examples.ex20b
+  COMMAND $<TARGET_FILE:phreeqc> ../examples/ex20b ex20b.out ../database/iso.dat ex20b.log
+)
+
+# ex21
+configure_file(ex21 ex21 COPYONLY)
+add_test(NAME examples.ex21
+  COMMAND $<TARGET_FILE:phreeqc> ../examples/ex21 ex21.out ../database/phreeqc.dat ex21.log
+)
+
+# ex22
+configure_file(ex22 ex22 COPYONLY)
+add_test(NAME examples.ex22
+  COMMAND $<TARGET_FILE:phreeqc> ../examples/ex22 ex22.out ../database/phreeqc.dat ex22.log
+)
+
+# Note when setting labels we can't use the following:
+#   set_tests_properties(${test} PROPERTIES LABELS "pitzer")
+# since it will overwrite any existing labels already set
+
+# long_debug
+# > 600 seconds Debug
+set(LONG_DEBUG
+  examples.ex21
+)
+
+# label tests that take too long
+foreach(test ${LONG_DEBUG})
+  set_property(TEST ${test} APPEND PROPERTY LABELS "long_debug")
+  set_property(TEST ${test} APPEND PROPERTY LABELS "long_memcheck")
+endforeach()

From 3ed6cb654ab872b3a516d8414c0f21a2e3e584e5 Mon Sep 17 00:00:00 2001
From: "Charlton, Scott R" <charlton@usgs.gov>
Date: Sun, 28 May 2023 20:14:57 -0600
Subject: [PATCH 087/384] Updated for phreeqc changes Introduce end-of-line
 normalization for CMakeLists.txt

---
 CMakeLists.txt        | 20 ++++++++++----------
 excel/CMakeLists.txt  | 21 +++++++++------------
 python/CMakeLists.txt | 25 +++++++++++--------------
 3 files changed, 30 insertions(+), 36 deletions(-)

diff --git a/CMakeLists.txt b/CMakeLists.txt
index 518e47ce..6677cbed 100644
--- a/CMakeLists.txt
+++ b/CMakeLists.txt
@@ -1,10 +1,10 @@
-add_subdirectory(excel)
-add_subdirectory(python)
-
-SET(COM_Files
-README.txt
-)
-
-SET(COM_Dir ${EXAMPLES_DIR}/com)
-
-install(FILES ${COM_Files} DESTINATION ${COM_Dir})
+add_subdirectory(excel)
+add_subdirectory(python)
+
+SET(COM_Files
+README.txt
+)
+
+SET(COM_Dir ${EXAMPLES_DIR}/com)
+
+install(FILES ${COM_Files} DESTINATION ${COM_Dir})
diff --git a/excel/CMakeLists.txt b/excel/CMakeLists.txt
index c249a451..85c067c7 100644
--- a/excel/CMakeLists.txt
+++ b/excel/CMakeLists.txt
@@ -1,12 +1,9 @@
-SET(Excel_Files
-phreeqc.dat
-runphreeqc.xls
-withcallback.xls
-)
-
-SET(Excel_Dir ${EXAMPLES_DIR}/com/excel)
-
-install(FILES ${Excel_Files} DESTINATION ${Excel_Dir})
-
-
-
+SET(Excel_Files
+phreeqc.dat
+runphreeqc.xls
+withcallback.xls
+)
+
+SET(Excel_Dir ${EXAMPLES_DIR}/com/excel)
+
+install(FILES ${Excel_Files} DESTINATION ${Excel_Dir})
diff --git a/python/CMakeLists.txt b/python/CMakeLists.txt
index 60a2c5bd..557b24a7 100644
--- a/python/CMakeLists.txt
+++ b/python/CMakeLists.txt
@@ -1,14 +1,11 @@
-SET(Python_Files
-Gypsum.py
-parallel_advect.py
-phreeqc.dat
-pitzer.dat
-wateq4f.dat
-)
-
-SET(Python_Dir ${EXAMPLES_DIR}/com/python)
-
-install(FILES ${Python_Files} DESTINATION ${Python_Dir})
-
-
-
+SET(Python_Files
+Gypsum.py
+parallel_advect.py
+phreeqc.dat
+pitzer.dat
+wateq4f.dat
+)
+
+SET(Python_Dir ${EXAMPLES_DIR}/com/python)
+
+install(FILES ${Python_Files} DESTINATION ${Python_Dir})

From 1680e5b76fc4f1008166df4b07cfa12049f7ff51 Mon Sep 17 00:00:00 2001
From: "Charlton, Scott R" <charlton@usgs.gov>
Date: Sun, 28 May 2023 20:14:57 -0600
Subject: [PATCH 088/384] Updated for phreeqc changes Introduce end-of-line
 normalization for CMakeLists.txt

---
 CMakeLists.txt        |  2 +-
 advect/CMakeLists.txt | 70 +++++++++++++++++++++----------------------
 2 files changed, 36 insertions(+), 36 deletions(-)

diff --git a/CMakeLists.txt b/CMakeLists.txt
index f6e6c91c..d8e9f25a 100644
--- a/CMakeLists.txt
+++ b/CMakeLists.txt
@@ -1 +1 @@
-add_subdirectory(advect)
\ No newline at end of file
+add_subdirectory(advect)
diff --git a/advect/CMakeLists.txt b/advect/CMakeLists.txt
index c4a6aeb4..9e368852 100644
--- a/advect/CMakeLists.txt
+++ b/advect/CMakeLists.txt
@@ -1,35 +1,35 @@
-# project
-project(example_advect_c C)
-
-configure_file(phreeqc.dat phreeqc.dat COPYONLY)
-configure_file(ic ic COPYONLY)
-configure_file(CMakeLists.txt.in CMakeLists.txt COPYONLY)
-
-# files
-SET(C_Advect_Files
-${IPhreeqc_BINARY_DIR}/examples/c/advect/CMakeLists.txt
-advect.c
-ic
-phreeqc.dat
-README.txt
-)
-
-# src
-SET(C_Advect_SRC
-advect.c
-)
-
-# executable
-add_executable(example_advect_c ${C_Advect_SRC})
-
-# library dependencies
-SET(EXTRA_LIBS ${EXTRA_LIBS} IPhreeqc)
-
-# link 
-target_link_libraries(example_advect_c ${EXTRA_LIBS})
-
-# install directory
-SET(C_Advect_Dir ${EXAMPLES_DIR}/c/advect)
-
-# install
-install(FILES ${C_Advect_Files} DESTINATION ${C_Advect_Dir})
+# project
+project(example_advect_c C)
+
+configure_file(phreeqc.dat phreeqc.dat COPYONLY)
+configure_file(ic ic COPYONLY)
+configure_file(CMakeLists.txt.in CMakeLists.txt COPYONLY)
+
+# files
+SET(C_Advect_Files
+${IPhreeqc_BINARY_DIR}/examples/c/advect/CMakeLists.txt
+advect.c
+ic
+phreeqc.dat
+README.txt
+)
+
+# src
+SET(C_Advect_SRC
+advect.c
+)
+
+# executable
+add_executable(example_advect_c ${C_Advect_SRC})
+
+# library dependencies
+SET(EXTRA_LIBS ${EXTRA_LIBS} IPhreeqc)
+
+# link
+target_link_libraries(example_advect_c ${EXTRA_LIBS})
+
+# install directory
+SET(C_Advect_Dir ${EXAMPLES_DIR}/c/advect)
+
+# install
+install(FILES ${C_Advect_Files} DESTINATION ${C_Advect_Dir})

From 209412f4d9d11bfeb15d74cbf7372ea6787a49cd Mon Sep 17 00:00:00 2001
From: "Charlton, Scott R" <charlton@usgs.gov>
Date: Sun, 28 May 2023 20:14:57 -0600
Subject: [PATCH 089/384] Updated for phreeqc changes Introduce end-of-line
 normalization for CMakeLists.txt

---
 CMakeLists.txt        |  2 +-
 advect/CMakeLists.txt | 88 +++++++++++++++++++++----------------------
 2 files changed, 45 insertions(+), 45 deletions(-)

diff --git a/CMakeLists.txt b/CMakeLists.txt
index f6e6c91c..d8e9f25a 100644
--- a/CMakeLists.txt
+++ b/CMakeLists.txt
@@ -1 +1 @@
-add_subdirectory(advect)
\ No newline at end of file
+add_subdirectory(advect)
diff --git a/advect/CMakeLists.txt b/advect/CMakeLists.txt
index f4c18dd0..1aa26a64 100644
--- a/advect/CMakeLists.txt
+++ b/advect/CMakeLists.txt
@@ -1,44 +1,44 @@
-# project
-if (IPHREEQC_FORTRAN_TESTING AND IPHREEQC_ENABLE_MODULE)
-  project(example_advect_f90 Fortran)
-
-  configure_file(phreeqc.dat phreeqc.dat COPYONLY)
-  configure_file(ic ic COPYONLY)
-endif()
-
-configure_file(CMakeLists.txt.in CMakeLists.txt COPYONLY)
-
-# files
-SET(FORTRAN_Advect_Files
-${IPhreeqc_BINARY_DIR}/examples/fortran/advect/CMakeLists.txt
-advect.F90
-ic
-phreeqc.dat
-README.txt
-)
-
-if (IPHREEQC_FORTRAN_TESTING AND IPHREEQC_ENABLE_MODULE)
-  # src
-  SET(FORTRAN_Advect_SRC
-  advect.F90
-  ../../../src/IPhreeqc_interface.F90
-  )
-  
-  # place [*.F90] files into "Source Files"
-  source_group("Source Files" FILES ${FORTRAN_Advect_SRC})  
-
-  # executable
-  add_executable(example_advect_f90 ${FORTRAN_Advect_SRC})
-
-  # library dependencies
-  SET(EXTRA_LIBS ${EXTRA_LIBS} IPhreeqc)
-
-  # link 
-  target_link_libraries(example_advect_f90 ${EXTRA_LIBS})
-endif()
-
-# install directory
-SET(FORTRAN_Advect_Dir ${EXAMPLES_DIR}/fortran/advect)
-
-# install
-install(FILES ${FORTRAN_Advect_Files} DESTINATION ${FORTRAN_Advect_Dir})
+# project
+if (IPHREEQC_FORTRAN_TESTING AND IPHREEQC_ENABLE_MODULE)
+  project(example_advect_f90 Fortran)
+
+  configure_file(phreeqc.dat phreeqc.dat COPYONLY)
+  configure_file(ic ic COPYONLY)
+endif()
+
+configure_file(CMakeLists.txt.in CMakeLists.txt COPYONLY)
+
+# files
+SET(FORTRAN_Advect_Files
+${IPhreeqc_BINARY_DIR}/examples/fortran/advect/CMakeLists.txt
+advect.F90
+ic
+phreeqc.dat
+README.txt
+)
+
+if (IPHREEQC_FORTRAN_TESTING AND IPHREEQC_ENABLE_MODULE)
+  # src
+  SET(FORTRAN_Advect_SRC
+  advect.F90
+  ../../../src/IPhreeqc_interface.F90
+  )
+
+  # place [*.F90] files into "Source Files"
+  source_group("Source Files" FILES ${FORTRAN_Advect_SRC})
+
+  # executable
+  add_executable(example_advect_f90 ${FORTRAN_Advect_SRC})
+
+  # library dependencies
+  SET(EXTRA_LIBS ${EXTRA_LIBS} IPhreeqc)
+
+  # link
+  target_link_libraries(example_advect_f90 ${EXTRA_LIBS})
+endif()
+
+# install directory
+SET(FORTRAN_Advect_Dir ${EXAMPLES_DIR}/fortran/advect)
+
+# install
+install(FILES ${FORTRAN_Advect_Files} DESTINATION ${FORTRAN_Advect_Dir})

From 12e58e3ec323fb6ce38b4e93c82fb36ad2212a81 Mon Sep 17 00:00:00 2001
From: David Parkhurst <dlparkhurst@gmail.com>
Date: Mon, 7 Aug 2023 10:13:49 -0600
Subject: [PATCH 090/384] bug fix on Basic functions; minor update to
 Release.txt

---
 RELEASE.TXT | 37 +++++++++++++++++--------------------
 1 file changed, 17 insertions(+), 20 deletions(-)

diff --git a/RELEASE.TXT b/RELEASE.TXT
index 880a075b..72bb4647 100644
--- a/RELEASE.TXT
+++ b/RELEASE.TXT
@@ -1,5 +1,19 @@
 Version @PHREEQC_VER@: @PHREEQC_DATE@
 
+
+  	-----------------
+	June 1, 2023
+  	-----------------	
+	Finalizing a Python version of PhreeqcRM that includes the BMI capabilities.
+	Methods are documented in Python style and two test cases are available, one
+	of which uses every Python method that is available. 
+
+  	-----------------
+	May 22, 2023
+  	-----------------
+	PhreeqcRM: Revised all F90 methods that return arrays to use allocatable arrays,
+	so that, getter arrays are automatically dimensioned to the correct sizes
+		
   	-----------------
 	May 22, 2023
   	-----------------
@@ -9,6 +23,9 @@ Version @PHREEQC_VER@: @PHREEQC_DATE@
 	Actually, it gives the contribution of the species to the B and D terms in the Jones-Dole 
 	eqution, assuming that the A term is small. The fractional contribution can be negative, for 
 	example f_visc("K+") is usually smaller than zero.
+	
+	Bug-fix: High T/P water phi became too small. Now limit how small phi of water can be
+	so that gas phase has reasonable H2O(g). 
 
 	Bug-fix: When -Vm parameters of SOLUTION_SPECIES were read after -viscosity parameters, the 
 	first viscosity parameter was set to 0.
@@ -205,26 +222,6 @@ Version @PHREEQC_VER@: @PHREEQC_DATE@
 	RM_InitialSolutions2Module(id, solutions);
 	RM_InitialSolidSolutions2Module(id, solid_solutions);
 	RM_InitialSurfaces2Module(id, surfaces);
-	
-  	-----------------
-	April 3, 2023
-  	-----------------
-	The viscosity of multi-species solutions is calculated with a (modified) 
-	Jones-Dole equation:
-	
-    viscos / viscos_0 = 1 + A Sum(0.5 z_i m_i) + fan (B_i m_i + D_i m_i n_i)
-
-    Parameters SOLUTION_SPECIES definitions are for calculating the B and D terms:
-    -viscosity 9.35e-2 -8.31e-2 2.487e-2 4.49e-4 2.01e-2 1.570    0
-               b0      b1       b2       d1      d2      d3       tan
-			   
-    z_i is absolute charge number, m_i is molality of i
-    B_i = b0 + b1 exp(-b2 * tc)
-    fan = (2 - tan V_i / V_Cl-), corrects for the volume of anions
-    D_i = d1 + exp(-d2 tc)
-    n_i = ((1 + fI)^d3 + ((z_i^2 + z_i) / 2 � m_i)d^3 / (2 + fI), fI is an ionic strength term.
-    For details, consult 
-    Appelo and Parkhurst in prep., for details see subroutine viscosity in transport.cpp
 
   	-----------------
 	February 28, 2023

From 0cb7f629943a58c808f22ad2d8f169f83beb38ff Mon Sep 17 00:00:00 2001
From: "Charlton, Scott R" <charlton@usgs.gov>
Date: Thu, 10 Aug 2023 11:01:24 -0600
Subject: [PATCH 091/384] No memory leaks; Still need to turn-on Fortran

---
 phreeqcpp/common/PHRQ_io.cpp | 1 +
 1 file changed, 1 insertion(+)

diff --git a/phreeqcpp/common/PHRQ_io.cpp b/phreeqcpp/common/PHRQ_io.cpp
index 15449606..15765fd5 100644
--- a/phreeqcpp/common/PHRQ_io.cpp
+++ b/phreeqcpp/common/PHRQ_io.cpp
@@ -63,6 +63,7 @@ ofstream_open(std::ostream **os, const char *file_name, std::ios_base::openmode
 	std::ofstream *ofs = new std::ofstream(file_name, mode);
 	if (ofs && ofs->is_open())
 	{
+		safe_close(os);
 		*os = ofs;
 		return true;
 	}

From e902474819623e9469f66b6514a8293063ff2b86 Mon Sep 17 00:00:00 2001
From: Darth Vader <darth@empire.com>
Date: Fri, 25 Aug 2023 03:29:16 +0000
Subject: [PATCH 092/384] Squashed 'phreeqcpp/' changes from 8fa568f..3b5f98c

3b5f98c No memory leaks; Still need to turn-on Fortran

git-subtree-dir: phreeqcpp
git-subtree-split: 3b5f98c838520da9638d08384186b2c85103ff30
---
 common/PHRQ_io.cpp | 1 +
 1 file changed, 1 insertion(+)

diff --git a/common/PHRQ_io.cpp b/common/PHRQ_io.cpp
index 15449606..15765fd5 100644
--- a/common/PHRQ_io.cpp
+++ b/common/PHRQ_io.cpp
@@ -63,6 +63,7 @@ ofstream_open(std::ostream **os, const char *file_name, std::ios_base::openmode
 	std::ofstream *ofs = new std::ofstream(file_name, mode);
 	if (ofs && ofs->is_open())
 	{
+		safe_close(os);
 		*os = ofs;
 		return true;
 	}

From 99b10305984102705405888e62ff98cae0c70fe6 Mon Sep 17 00:00:00 2001
From: Darth Vader <darth@empire.com>
Date: Fri, 25 Aug 2023 03:34:17 +0000
Subject: [PATCH 093/384] Squashed 'phreeqcpp/' changes from 3b5f98c..8dade82

8dade82 Merge commit '64c9761e116474c4c9e673976f02111fbec32caf'
64c9761 Squashed 'common/' changes from a088e29..b9af572

git-subtree-dir: phreeqcpp
git-subtree-split: 8dade82c963a39f50ceeaab4d2d7b9700b53822f

From 6ea0442d458c0a029140954f6c801006cac0871b Mon Sep 17 00:00:00 2001
From: Darth Vader <darth@empire.com>
Date: Fri, 25 Aug 2023 15:29:27 +0000
Subject: [PATCH 094/384] Squashed 'phreeqcpp/' changes from 8dade82..bd2e2b6

bd2e2b6 Merge remote-tracking branch 'usgs-coupled/master'
f170ab5 Merge branch 'usgs-coupled:master' into phreeqc-1-working
4cbc303 bug fix on Basic functions; minor update to Release.txt

git-subtree-dir: phreeqcpp
git-subtree-split: bd2e2b68ccf277552f19c498e9ef0b972c6d8b7e
---
 basicsubs.cpp | 1464 ++++++++++++++++++++++++-------------------------
 1 file changed, 732 insertions(+), 732 deletions(-)

diff --git a/basicsubs.cpp b/basicsubs.cpp
index 4e07a4e5..738c894a 100644
--- a/basicsubs.cpp
+++ b/basicsubs.cpp
@@ -22,20 +22,20 @@ static char THIS_FILE[] = __FILE__;
 
 /* ---------------------------------------------------------------------- */
 LDBLE Phreeqc::
-activity(const char *species_name)
+activity(const char* species_name)
 /* ---------------------------------------------------------------------- */
 {
-	class species *s_ptr;
+	class species* s_ptr;
 	LDBLE a;
 
 	s_ptr = s_search(species_name);
 	if (s_ptr == s_h2o)
 	{
-		a = pow((LDBLE) 10., s_h2o->la);
+		a = pow((LDBLE)10., s_h2o->la);
 	}
 	else if (s_ptr == s_eminus)
 	{
-		a = pow((LDBLE) 10., s_eminus->la);
+		a = pow((LDBLE)10., s_eminus->la);
 	}
 	else if (s_ptr == NULL || s_ptr->in == FALSE)
 	{
@@ -43,17 +43,17 @@ activity(const char *species_name)
 	}
 	else
 	{
-		a = pow((LDBLE) 10., s_ptr->lm + s_ptr->lg);
+		a = pow((LDBLE)10., s_ptr->lm + s_ptr->lg);
 	}
 	return (a);
 }
 
 /* ---------------------------------------------------------------------- */
 LDBLE Phreeqc::
-activity_coefficient(const char *species_name)
+activity_coefficient(const char* species_name)
 /* ---------------------------------------------------------------------- */
 {
-	class species *s_ptr;
+	class species* s_ptr;
 	LDBLE g, dum = 0.0;
 
 	s_ptr = s_search(species_name);
@@ -61,7 +61,7 @@ activity_coefficient(const char *species_name)
 	{
 		if (s_ptr->type == EX && s_ptr->equiv && s_ptr->alk)
 			dum = log10(s_ptr->equiv / s_ptr->alk);
-		g = pow((LDBLE) 10., s_ptr->lg - dum);
+		g = pow((LDBLE)10., s_ptr->lg - dum);
 	}
 	else
 	{
@@ -72,10 +72,10 @@ activity_coefficient(const char *species_name)
 
 /* ---------------------------------------------------------------------- */
 LDBLE Phreeqc::
-log_activity_coefficient(const char *species_name)
+log_activity_coefficient(const char* species_name)
 /* ---------------------------------------------------------------------- */
 {
-	class species *s_ptr;
+	class species* s_ptr;
 	LDBLE g, dum = 0.0;
 
 	s_ptr = s_search(species_name);
@@ -94,10 +94,10 @@ log_activity_coefficient(const char *species_name)
 
 /* ---------------------------------------------------------------------- */
 LDBLE Phreeqc::
-aqueous_vm(const char *species_name)
+aqueous_vm(const char* species_name)
 /* ---------------------------------------------------------------------- */
 {
-	class species *s_ptr;
+	class species* s_ptr;
 	LDBLE g;
 
 	s_ptr = s_search(species_name);
@@ -113,10 +113,10 @@ aqueous_vm(const char *species_name)
 }
 /* ---------------------------------------------------------------------- */
 LDBLE Phreeqc::
-phase_vm(const char *phase_name)
+phase_vm(const char* phase_name)
 /* ---------------------------------------------------------------------- */
 {
-	class phase *phase_ptr;
+	class phase* phase_ptr;
 	int l;
 	LDBLE g;
 
@@ -136,7 +136,7 @@ LDBLE Phreeqc::
 sa_declercq(double sa_type, double Sa, double d, double m, double m0, double gfw)
 /* ---------------------------------------------------------------------- */
 {
-	if (sa_type == 0) 
+	if (sa_type == 0)
 	{
 		// surface-area-calculation-Fixed_Surface
 		return Sa;
@@ -147,14 +147,14 @@ sa_declercq(double sa_type, double Sa, double d, double m, double m0, double gfw
 		double mass0 = m0 * gfw;
 		double V0 = mass0 / d;
 		double St0 = mass0 * Sa;        // total surface
-		double a0 = pow(V0, 1.0/3.0);   // side length
-		double Sp0 = 6.0 * a0*a0;       // surface particle
+		double a0 = pow(V0, 1.0 / 3.0);   // side length
+		double Sp0 = 6.0 * a0 * a0;       // surface particle
 		double np = St0 / Sp0;          // number of particles
-	    double RATS = Sa / St0;
+		double RATS = Sa / St0;
 		double mass = m * gfw;
 		double V = mass / d;
-		double a = pow(V, 1.0/3.0); 
-		double St = 6.0 * a*a*np;
+		double a = pow(V, 1.0 / 3.0);
+		double St = 6.0 * a * a * np;
 		return St * RATS;               // total current surface
 	}
 	else if (sa_type == 2)
@@ -163,30 +163,30 @@ sa_declercq(double sa_type, double Sa, double d, double m, double m0, double gfw
 		double mass0 = m0 * gfw;
 		double V0 = mass0 / d;                         // volume
 		double St0 = mass0 * Sa;                       // total surface
-		double a0 = pow(3.0 * V0/(4.0 * pi), 1.0/3.0); // ((3*V0)/(4 * 3.14159265359))^(1/3)  
+		double a0 = pow(3.0 * V0 / (4.0 * pi), 1.0 / 3.0); // ((3*V0)/(4 * 3.14159265359))^(1/3)  
 		double Sp0 = (4.0 * pi) * a0 * a0;             // surface particle
 		double np = St0 / Sp0;                         // number of particles
 		double RATS = Sa / St0;
- 
+
 		double mass = m * gfw;
 		double V = mass / d;
-		double a = pow(3.0 * V/(4.0 * pi), 1.0/3.0);  //((3*V)/(4 * 3.14159265359))^(1/3)
+		double a = pow(3.0 * V / (4.0 * pi), 1.0 / 3.0);  //((3*V)/(4 * 3.14159265359))^(1/3)
 		double St = 4.0 * pi * a * a * np;
 		return St * RATS;                             // total current surface
 	}
-	error_string = sformatf( "Unknown surface area type in SA_DECLERCQ %d.", (int) sa_type);
+	error_string = sformatf("Unknown surface area type in SA_DECLERCQ %d.", (int)sa_type);
 	error_msg(error_string, CONTINUE);
 	input_error++;
 	return (MISSING);
- 
+
 }
 
 /* ---------------------------------------------------------------------- */
 LDBLE Phreeqc::
-diff_c(const char *species_name)
+diff_c(const char* species_name)
 /* ---------------------------------------------------------------------- */
 {
-	class species *s_ptr;
+	class species* s_ptr;
 	LDBLE ka, l_z, Dw, ff, sqrt_mu;
 	sqrt_mu = sqrt(mu_x);
 
@@ -244,10 +244,10 @@ diff_c(const char *species_name)
 }
 /* ---------------------------------------------------------------------- */
 LDBLE Phreeqc::
-setdiff_c(const char *species_name, double d)
+setdiff_c(const char* species_name, double d)
 /* ---------------------------------------------------------------------- */
 {
-	class species *s_ptr;
+	class species* s_ptr;
 	LDBLE ka, l_z, Dw, ff, sqrt_mu;
 	sqrt_mu = sqrt(mu_x);
 
@@ -296,7 +296,7 @@ setdiff_c(const char *species_name, double d)
 	}
 
 	if (tk_x != 298.15 && s_ptr->dw_t)
-			Dw *= exp(s_ptr->dw_t / tk_x - s_ptr->dw_t / 298.15);
+		Dw *= exp(s_ptr->dw_t / tk_x - s_ptr->dw_t / 298.15);
 
 	s_ptr->dw_corr = Dw;
 	return (Dw * viscos_0_25 / viscos_0);
@@ -319,7 +319,7 @@ calc_SC(void)
 			continue;
 		if (i > 0
 			&& strcmp(species_list[i].s->name,
-					  species_list[i - 1].s->name) == 0)
+				species_list[i - 1].s->name) == 0)
 			continue;
 		if (species_list[i].s == s_h2o)
 			continue;
@@ -342,19 +342,19 @@ calc_SC(void)
 		}
 	}
 	SC *= 1e7 * F_C_MOL * F_C_MOL / (R_KJ_DEG_MOL * 298160.0);
- /* correct for temperature dependency...
-       SC_T = SC_298 * (Dw_T / T) * (298 / Dw_298) and
-	     Dw_T = Dw_298 * (T / 298) * (viscos_298 / viscos_T) give:
-	 SC_T = SC_298 * (viscos_298 / viscos_T)
- */
+	/* correct for temperature dependency...
+		  SC_T = SC_298 * (Dw_T / T) * (298 / Dw_298) and
+			Dw_T = Dw_298 * (T / 298) * (viscos_298 / viscos_T) give:
+		SC_T = SC_298 * (viscos_298 / viscos_T)
+	*/
 	SC *= viscos_0_25 / viscos;
 
 	return (SC);
-//# endif
+	//# endif
 	for (i = 0; i < (int)this->s_x.size(); i++)
 	{
 		if (s_x[i]->type != AQ && s_x[i]->type != HPLUS)
-		  continue;
+			continue;
 		if ((Dw = s_x[i]->dw) == 0)
 			continue;
 		if ((l_z = fabs(s_x[i]->z)) == 0)
@@ -374,11 +374,11 @@ calc_SC(void)
 		}
 	}
 	SC *= 1e7 * F_C_MOL * F_C_MOL / (R_KJ_DEG_MOL * 298160.0);
- /* correct for temperature dependency...
-       SC_T = SC_298 * (Dw_T / T) * (298 / Dw_298) and
-	     Dw_T = Dw_298 * (T / 298) * (viscos_298 / viscos_T) give:
-	 SC_T = SC_298 * (viscos_298 / viscos_T)
- */
+	/* correct for temperature dependency...
+		  SC_T = SC_298 * (Dw_T / T) * (298 / Dw_298) and
+			Dw_T = Dw_298 * (T / 298) * (viscos_298 / viscos_T) give:
+		SC_T = SC_298 * (viscos_298 / viscos_T)
+	*/
 	SC *= viscos_0_25 / viscos;
 
 	return (SC);
@@ -463,84 +463,84 @@ calc_SC(void)
 	return (SC);
 }
 #ifdef SKIP
-/*Debye-Onsager according to Robinson and Stokes, 1954, JACS 75, 1991, 
-     but with sqrt charge multiplier for B2 and mu^ff dependent ka */
-	LDBLE q, B1, B2, m_plus, m_min, eq_plus, eq_min, eq_dw_plus, eq_dw_min, Sum_m_dw, z_plus, z_min, t1, t2, Dw_SC;
+/*Debye-Onsager according to Robinson and Stokes, 1954, JACS 75, 1991,
+	 but with sqrt charge multiplier for B2 and mu^ff dependent ka */
+LDBLE q, B1, B2, m_plus, m_min, eq_plus, eq_min, eq_dw_plus, eq_dw_min, Sum_m_dw, z_plus, z_min, t1, t2, Dw_SC;
 
-	m_plus = m_min = eq_plus = eq_min = eq_dw_plus = eq_dw_min = Sum_m_dw = z_plus = z_min = 0;
-	SC = 0;
-	for (i = 0; i < (int)this->s_x.size(); i++)
+m_plus = m_min = eq_plus = eq_min = eq_dw_plus = eq_dw_min = Sum_m_dw = z_plus = z_min = 0;
+SC = 0;
+for (i = 0; i < (int)this->s_x.size(); i++)
+{
+	if (s_x[i]->type != AQ && s_x[i]->type != HPLUS)
+		continue;
+	if ((l_z = s_x[i]->z) == 0)
+		continue;
+	if ((lm = s_x[i]->lm) < -9)
+		continue;
+	if ((Dw = s_x[i]->dw) == 0)
+		Dw = 1e-9;
+	if (s_x[i]->dw_t)
+		Dw *= exp(s_x[i]->dw_t / tk_x - s_x[i]->dw_t / 298.15); // the viscosity multiplier cancels in q...
+	if (l_z > 0)
 	{
-		if (s_x[i]->type != AQ && s_x[i]->type != HPLUS)
-			continue;
-		if ((l_z = s_x[i]->z) == 0)
-			continue;
-		if ((lm = s_x[i]->lm) < -9)
-			continue;
-		if ((Dw = s_x[i]->dw) == 0)
-			Dw = 1e-9;
-		if (s_x[i]->dw_t)
-			Dw *= exp(s_x[i]->dw_t / tk_x - s_x[i]->dw_t / 298.15); // the viscosity multiplier cancels in q...
-		if (l_z > 0)
-		{
-			m_plus += s_x[i]->moles;
-			t1 = s_x[i]->moles * l_z;
-			eq_plus += t1;
-			eq_dw_plus += t1 * Dw;
-			Sum_m_dw += s_x[i]->moles * Dw;
-		}
-		else
-		{
-			m_min += s_x[i]->moles;
-			t1 = s_x[i]->moles * l_z;
-			eq_min -= t1;
-			eq_dw_min -= t1 * Dw;
-			Sum_m_dw += s_x[i]->moles * Dw;
-		}
+		m_plus += s_x[i]->moles;
+		t1 = s_x[i]->moles * l_z;
+		eq_plus += t1;
+		eq_dw_plus += t1 * Dw;
+		Sum_m_dw += s_x[i]->moles * Dw;
 	}
-	// Falkenhagen, q = (Sum(z1 * m1*Dw1) + Sum(z2 *m2*Dw2)) / ((Sum(m1*Dw1) + Sum(m2*Dw2))(av_z1 + av_z2))
-	z_plus = eq_plus / m_plus; // |av_z1|
-	z_min = eq_min / m_min;    // |av_z2|
-	q = (eq_dw_plus + eq_dw_min) / (Sum_m_dw * (z_min + z_plus));
-	t1 = 1.60218e-19 * 1.60218e-19 / (6 * pi);
-	B1 = t1  / (2 * 8.8542e-12 * eps_r * 1.38066e-23 * tk_x) *
-		q / (1 + sqrt(q)) * DH_B * 1e10 * z_plus * z_min;  // DH_B is per Angstrom (*1e10)
-	t2 = viscos_0; // (1 - 0.5) * viscos_0 + 0.5 * viscos;
-	B2 = t1 * AVOGADRO / t2 * DH_B * 1e17;  // DH_B per Angstrom (*1e10), viscos in mPa.s (*1e3), B2 in cm2 (*1e4)
-
-	Dw_SC = viscos_0_25 / t2 * 1e4 * F_C_MOL * F_C_MOL / (R_KJ_DEG_MOL * 298160.0);
-	for (i = 0; i < (int)this->s_x.size(); i++)
+	else
 	{
-		if (s_x[i]->type != AQ && s_x[i]->type != HPLUS)
-			continue;
-		if ((l_z = fabs(s_x[i]->z)) == 0)
-			continue;
-		if ((lm = s_x[i]->lm) < -9)
-			continue;
-		if ((Dw = s_x[i]->dw) == 0)
-			Dw = 1e-9;
-
-		Dw *= Dw_SC;
-		if (s_x[i]->dw_t)
-			Dw *= exp(s_x[i]->dw_t / tk_x - s_x[i]->dw_t / 298.15); // the viscosity factor is in Dw_SC
-		a = (s_x[i]->dw_a ? s_x[i]->dw_a : 3.5);
-		ka = DH_B * a;
-		if (s_x[i]->dw_a2)
-			ka *= pow((double) mu_x, s_x[i]->dw_a2);
-		else
-			ka *= sqrt_mu;
-
-		// Falkenhagen...
-		//SC += under(lm) * l_z * l_z * (Dw - B2 * l_z * sqrt_mu / (1 + ka)) * (1 - B1 * sqrt_mu /
-		//		((1 + ka) * (1 + ka * sqrt(q) + ka * ka / 6)));
-
-		t1 = (Dw - (B1 * Dw + B2) *	sqrt_mu / (1 + ka));
-		//t1 = (Dw - (B1 * Dw + B2 * sqrt(l_z)) *	sqrt_mu / (1 + ka));
-		//t1 = (Dw - (B1 * Dw + B2 * l_z * l_z) *	sqrt_mu / (1 + ka));
-		if (t1 > 0)
-			SC += under(lm) * l_z * l_z * t1;
+		m_min += s_x[i]->moles;
+		t1 = s_x[i]->moles * l_z;
+		eq_min -= t1;
+		eq_dw_min -= t1 * Dw;
+		Sum_m_dw += s_x[i]->moles * Dw;
 	}
-	return (SC * 1e3);
+}
+// Falkenhagen, q = (Sum(z1 * m1*Dw1) + Sum(z2 *m2*Dw2)) / ((Sum(m1*Dw1) + Sum(m2*Dw2))(av_z1 + av_z2))
+z_plus = eq_plus / m_plus; // |av_z1|
+z_min = eq_min / m_min;    // |av_z2|
+q = (eq_dw_plus + eq_dw_min) / (Sum_m_dw * (z_min + z_plus));
+t1 = 1.60218e-19 * 1.60218e-19 / (6 * pi);
+B1 = t1 / (2 * 8.8542e-12 * eps_r * 1.38066e-23 * tk_x) *
+q / (1 + sqrt(q)) * DH_B * 1e10 * z_plus * z_min;  // DH_B is per Angstrom (*1e10)
+t2 = viscos_0; // (1 - 0.5) * viscos_0 + 0.5 * viscos;
+B2 = t1 * AVOGADRO / t2 * DH_B * 1e17;  // DH_B per Angstrom (*1e10), viscos in mPa.s (*1e3), B2 in cm2 (*1e4)
+
+Dw_SC = viscos_0_25 / t2 * 1e4 * F_C_MOL * F_C_MOL / (R_KJ_DEG_MOL * 298160.0);
+for (i = 0; i < (int)this->s_x.size(); i++)
+{
+	if (s_x[i]->type != AQ && s_x[i]->type != HPLUS)
+		continue;
+	if ((l_z = fabs(s_x[i]->z)) == 0)
+		continue;
+	if ((lm = s_x[i]->lm) < -9)
+		continue;
+	if ((Dw = s_x[i]->dw) == 0)
+		Dw = 1e-9;
+
+	Dw *= Dw_SC;
+	if (s_x[i]->dw_t)
+		Dw *= exp(s_x[i]->dw_t / tk_x - s_x[i]->dw_t / 298.15); // the viscosity factor is in Dw_SC
+	a = (s_x[i]->dw_a ? s_x[i]->dw_a : 3.5);
+	ka = DH_B * a;
+	if (s_x[i]->dw_a2)
+		ka *= pow((double)mu_x, s_x[i]->dw_a2);
+	else
+		ka *= sqrt_mu;
+
+	// Falkenhagen...
+	//SC += under(lm) * l_z * l_z * (Dw - B2 * l_z * sqrt_mu / (1 + ka)) * (1 - B1 * sqrt_mu /
+	//		((1 + ka) * (1 + ka * sqrt(q) + ka * ka / 6)));
+
+	t1 = (Dw - (B1 * Dw + B2) * sqrt_mu / (1 + ka));
+	//t1 = (Dw - (B1 * Dw + B2 * sqrt(l_z)) *	sqrt_mu / (1 + ka));
+	//t1 = (Dw - (B1 * Dw + B2 * l_z * l_z) *	sqrt_mu / (1 + ka));
+	if (t1 > 0)
+		SC += under(lm) * l_z * l_z * t1;
+}
+return (SC * 1e3);
 #endif
 
 /* VP: Density Start */
@@ -549,72 +549,72 @@ LDBLE Phreeqc::
 calc_dens(void)
 /* ---------------------------------------------------------------------- */
 {
-/*
- *   Calculates density based on the formulas and parameters from Millero,
- *   2000.
- *
- *   Millero, F.J. (2000) The equation of state of lakes. Aquatic geochemistry
- *   volume 6, pages 1-17
- */
+	/*
+	 *   Calculates density based on the formulas and parameters from Millero,
+	 *   2000.
+	 *
+	 *   Millero, F.J. (2000) The equation of state of lakes. Aquatic geochemistry
+	 *   volume 6, pages 1-17
+	 */
 	int i;
 	LDBLE M_T, /*rho_new,*/ gfw;
 	/* 2 options: original VP, assign the volumes of species with zero molar volume to their master species,
-	              but this doubles counts of complexes with -Vm defined. And, cation-OH and H-anion
+				  but this doubles counts of complexes with -Vm defined. And, cation-OH and H-anion
 				  complexes are counted once. Also, must add H+ and OH-... */
-	//class species *s_ptr;
+				  //class species *s_ptr;
 
-	//V_solutes = M_T = 0.0;
-	//for (i = 0; i < count_species_list; i++)
-	//{
-	//	if (species_list[i].s->type != AQ && species_list[i].s->type != HPLUS)
-	//	  continue;
+				  //V_solutes = M_T = 0.0;
+				  //for (i = 0; i < count_species_list; i++)
+				  //{
+				  //	if (species_list[i].s->type != AQ && species_list[i].s->type != HPLUS)
+				  //	  continue;
 
-	//	//if (species_list[i].master_s->secondary != NULL)
-	//	//	gfw = species_list[i].master_s->secondary->gfw;
-	//	//else
-	//	//	gfw = species_list[i].master_s->primary->gfw;
+				  //	//if (species_list[i].master_s->secondary != NULL)
+				  //	//	gfw = species_list[i].master_s->secondary->gfw;
+				  //	//else
+				  //	//	gfw = species_list[i].master_s->primary->gfw;
 
-	//	/* OH-... */
-	//	if (!strcmp(species_list[i].s->name, "OH-"))
-	//		s_ptr = s_search("OH-");
-	//	else if (species_list[i].s->logk[vm_tc] == 0)
-	//	{
-	//		s_ptr = species_list[i].master_s;
-	//		if (s_ptr->secondary)
-	//			gfw = s_ptr->secondary->gfw;
-	//		else
-	//			gfw = s_ptr->primary->gfw;
-	//	}
-	//	else
-	//	{
-	//		s_ptr = species_list[i].s;
-	//		compute_gfw(species_list[i].s->name, &gfw);
-	//	}
+				  //	/* OH-... */
+				  //	if (!strcmp(species_list[i].s->name, "OH-"))
+				  //		s_ptr = s_search("OH-");
+				  //	else if (species_list[i].s->logk[vm_tc] == 0)
+				  //	{
+				  //		s_ptr = species_list[i].master_s;
+				  //		if (s_ptr->secondary)
+				  //			gfw = s_ptr->secondary->gfw;
+				  //		else
+				  //			gfw = s_ptr->primary->gfw;
+				  //	}
+				  //	else
+				  //	{
+				  //		s_ptr = species_list[i].s;
+				  //		compute_gfw(species_list[i].s->name, &gfw);
+				  //	}
 
-	//	/* Special case: CO3-2 species */
-	//	if (strcmp(s_ptr->name, "CO3-2") == 0)
-	//	{
-	//		if (strstr(species_list[i].s->name, "HCO3") != NULL)
-	//		{
-	//			s_ptr = s_search("HCO3-");
-	//		} else if (strstr(species_list[i].s->name, "CO3") != NULL)
-	//		{
-	//			compute_gfw("CO3-2", &gfw);
-	//		}
-	//	}
-	//	if (!gfw || !strcmp(species_list[i].s->name, "CO2")) /* CO2, H+ and OH- */
-	//		compute_gfw(species_list[i].s->name, &gfw);
+				  //	/* Special case: CO3-2 species */
+				  //	if (strcmp(s_ptr->name, "CO3-2") == 0)
+				  //	{
+				  //		if (strstr(species_list[i].s->name, "HCO3") != NULL)
+				  //		{
+				  //			s_ptr = s_search("HCO3-");
+				  //		} else if (strstr(species_list[i].s->name, "CO3") != NULL)
+				  //		{
+				  //			compute_gfw("CO3-2", &gfw);
+				  //		}
+				  //	}
+				  //	if (!gfw || !strcmp(species_list[i].s->name, "CO2")) /* CO2, H+ and OH- */
+				  //		compute_gfw(species_list[i].s->name, &gfw);
 
-	//	M_T += (species_list[i].s->moles * gfw);
-	//	V_solutes += species_list[i].s->moles * s_ptr->logk[vm_tc];
-	//}
+				  //	M_T += (species_list[i].s->moles * gfw);
+				  //	V_solutes += species_list[i].s->moles * s_ptr->logk[vm_tc];
+				  //}
 
-	/* 2nd option, use species_x, vm = 0 for complexes with undefined volume... */
+				  /* 2nd option, use species_x, vm = 0 for complexes with undefined volume... */
 	V_solutes = M_T = 0.0;
 	for (i = 0; i < (int)this->s_x.size(); i++)
 	{
 		if (s_x[i]->type != AQ && s_x[i]->type != HPLUS)
-		  continue;
+			continue;
 
 		//compute_gfw(s_x[i]->name, &gfw);
 		gfw = s_x[i]->gfw;
@@ -640,13 +640,13 @@ calc_dens(void)
 /* DP: Function for interval halving */
 
 LDBLE Phreeqc::
-f_rho(LDBLE rho_old, void *cookie)
+f_rho(LDBLE rho_old, void* cookie)
 /* ---------------------------------------------------------------------- */
 {
 	LDBLE rho = 1.0;
-	Phreeqc * pThis;
+	Phreeqc* pThis;
 
-	pThis = (Phreeqc *) cookie;
+	pThis = (Phreeqc*)cookie;
 
 	pThis->solution_volume = pThis->solution_mass / rho_old;
 	if (pThis->solution_volume != 0)
@@ -662,9 +662,9 @@ LDBLE Phreeqc::
 calc_solution_volume(void)
 /* ---------------------------------------------------------------------- */
 {
-/*
- *   Calculates solution volume based on sum of mass of element plus density
- */
+	/*
+	 *   Calculates solution volume based on sum of mass of element plus density
+	 */
 	LDBLE total_mass = 0;
 	LDBLE gfw;
 	//compute_gfw("H", &gfw);
@@ -677,10 +677,10 @@ calc_solution_volume(void)
 	for (int i = 0; i < (int)master.size(); i++)
 	{
 		if (master[i]->s->type != AQ) continue;
-		class master *master_ptr = master[i];
+		class master* master_ptr = master[i];
 		if (master_ptr->primary == TRUE && strcmp(master_ptr->elt->name, "Alkalinity"))
 		{
-			total_mass += master_ptr->total_primary * master_ptr->elt->gfw; 
+			total_mass += master_ptr->total_primary * master_ptr->elt->gfw;
 		}
 	}
 	LDBLE rho = calc_dens();
@@ -690,13 +690,13 @@ calc_solution_volume(void)
 
 /* ---------------------------------------------------------------------- */
 LDBLE Phreeqc::
-calc_logk_n(const char *name)
+calc_logk_n(const char* name)
 /* ---------------------------------------------------------------------- */
 {
 	char token[MAX_LENGTH];
 	int i;
 	LDBLE lk;
-	class logk *logk_ptr;
+	class logk* logk_ptr;
 	LDBLE l_logk[MAX_LOG_K_INDICES];
 	class name_coef add_logk;
 	std::vector<class name_coef> add_logk_v;
@@ -713,7 +713,7 @@ calc_logk_n(const char *name)
 		add_logk.coef = 1.0;
 		add_logk_v.push_back(add_logk);
 		add_other_logk(l_logk, add_logk_v);
-	lk = k_calc(l_logk, tk_x, patm_x * PASCAL_PER_ATM);
+		lk = k_calc(l_logk, tk_x, patm_x * PASCAL_PER_ATM);
 		return (lk);
 	}
 	return (-999.99);
@@ -721,20 +721,20 @@ calc_logk_n(const char *name)
 
 /* ---------------------------------------------------------------------- */
 LDBLE Phreeqc::
-calc_logk_p(const char *name)
+calc_logk_p(const char* name)
 /* ---------------------------------------------------------------------- */
 {
 	int i, j;
 	char token[MAX_LENGTH];
-	class phase *phase_ptr;
-	LDBLE lk=-999.9;
+	class phase* phase_ptr;
+	LDBLE lk = -999.9;
 	LDBLE l_logk[MAX_LOG_K_INDICES];
 
 	strcpy(token, name);
 	phase_ptr = phase_bsearch(token, &j, FALSE);
 
 	if (phase_ptr != NULL)
-	{		
+	{
 		CReaction* reaction_ptr;
 		if (phase_ptr->replaced)
 			reaction_ptr = &phase_ptr->rxn_s;
@@ -753,7 +753,7 @@ calc_logk_p(const char *name)
 		}
 		//lk = k_calc(reaction_ptr->logk, tk_x, patm_x * PASCAL_PER_ATM);
 		select_log_k_expression(reaction_ptr->logk, l_logk);
-		add_other_logk(l_logk, phase_ptr->add_logk); 
+		add_other_logk(l_logk, phase_ptr->add_logk);
 		lk = k_calc(l_logk, tk_x, patm_x * PASCAL_PER_ATM);
 	}
 	return (lk);
@@ -761,12 +761,12 @@ calc_logk_p(const char *name)
 
 /* ---------------------------------------------------------------------- */
 LDBLE Phreeqc::
-calc_logk_s(const char *name)
+calc_logk_s(const char* name)
 /* ---------------------------------------------------------------------- */
 {
 	int i;
 	char token[MAX_LENGTH];
-	class species *s_ptr;
+	class species* s_ptr;
 	LDBLE lk, l_logk[MAX_LOG_K_INDICES];
 
 	strcpy(token, name);
@@ -775,7 +775,7 @@ calc_logk_s(const char *name)
 	{
 		//if (s_ptr->logk[vm_tc])
 		/* calculate delta_v for the reaction... */
-			s_ptr->logk[delta_v] = calc_delta_v(*&s_ptr->rxn, false);
+		s_ptr->logk[delta_v] = calc_delta_v(*&s_ptr->rxn, false);
 		for (i = 0; i < MAX_LOG_K_INDICES; i++)
 		{
 			l_logk[i] = 0.0;
@@ -892,24 +892,24 @@ calc_deltah_s(const char* name)
 		select_log_k_expression(s_ptr->logk, l_logk);
 		mu_terms_in_logk = true;
 		add_other_logk(l_logk, s_ptr->add_logk);
-		lkm = k_calc(l_logk, tk_x-1.0, patm_x * PASCAL_PER_ATM);
+		lkm = k_calc(l_logk, tk_x - 1.0, patm_x * PASCAL_PER_ATM);
 		lkp = k_calc(l_logk, tk_x + 1.0, patm_x * PASCAL_PER_ATM);
-		dh = (lkp - lkm) / 2.0 * LOG_10 * R_KJ_DEG_MOL * pow(tk_x,2.0);
+		dh = (lkp - lkm) / 2.0 * LOG_10 * R_KJ_DEG_MOL * pow(tk_x, 2.0);
 		return (dh);
 	}
 	return (0.0);
 }
 /* ---------------------------------------------------------------------- */
 LDBLE Phreeqc::
-calc_surface_charge(const char *surface_name)
+calc_surface_charge(const char* surface_name)
 /* ---------------------------------------------------------------------- */
 {
 	char token[MAX_LENGTH], token1[MAX_LENGTH];
 	const char* cptr;
 	int i, j, k;
 	LDBLE charge;
-	class rxn_token_temp *token_ptr;
-	class master *master_ptr;
+	class rxn_token_temp* token_ptr;
+	class master* master_ptr;
 	/*
 	 *   Go through species, sum charge
 	 */
@@ -943,39 +943,39 @@ calc_surface_charge(const char *surface_name)
 }
 /* ---------------------------------------------------------------------- */
 LDBLE Phreeqc::
-diff_layer_total(const char *total_name, const char *surface_name)
+diff_layer_total(const char* total_name, const char* surface_name)
 /* ---------------------------------------------------------------------- */
 {
-/*
- *   Provides total moles in DDL layer
- */
-	cxxSurfaceCharge *surface_charge_ptr1;
+	/*
+	 *   Provides total moles in DDL layer
+	 */
+	cxxSurfaceCharge* surface_charge_ptr1;
 	std::string name, token, surface_name_local;
-	class master *master_ptr;
+	class master* master_ptr;
 
 	LDBLE mass_water_surface;
 	LDBLE molality, moles_excess, moles_surface, charge;
 
 	if (use.Get_surface_ptr() == NULL || (dl_type_x == cxxSurface::NO_DL &&
-									strcmp_nocase("psi", total_name) != 0 &&
-									strcmp_nocase("psi1", total_name) != 0 &&
-									strcmp_nocase("psi2", total_name) != 0 &&
-									strcmp_nocase("charge", total_name) != 0
-									&& strcmp_nocase("charge1",
-													 total_name) != 0
-									&& strcmp_nocase("charge2",
-													 total_name) != 0
-									&& strcmp_nocase("sigma",
-													 total_name) != 0
-									&& strcmp_nocase("sigma1",
-													 total_name) != 0
-									&& strcmp_nocase("sigma2",
-													 total_name) != 0))
+		strcmp_nocase("psi", total_name) != 0 &&
+		strcmp_nocase("psi1", total_name) != 0 &&
+		strcmp_nocase("psi2", total_name) != 0 &&
+		strcmp_nocase("charge", total_name) != 0
+		&& strcmp_nocase("charge1",
+			total_name) != 0
+		&& strcmp_nocase("charge2",
+			total_name) != 0
+		&& strcmp_nocase("sigma",
+			total_name) != 0
+		&& strcmp_nocase("sigma1",
+			total_name) != 0
+		&& strcmp_nocase("sigma2",
+			total_name) != 0))
 		return (0);
 
-/*
- *   Find surface...
- */
+	/*
+	 *   Find surface...
+	 */
 	int j;
 	for (j = 0; j < count_unknowns; j++)
 	{
@@ -997,7 +997,7 @@ diff_layer_total(const char *total_name, const char *surface_name)
 		{
 			if (x[j]->type != SURFACE)
 				continue;
-			token =  x[j]->master[0]->elt->name;
+			token = x[j]->master[0]->elt->name;
 			Utilities::replace("_", " ", token);
 			std::string::iterator b = token.begin();
 			std::string::iterator e = token.end();
@@ -1023,8 +1023,8 @@ diff_layer_total(const char *total_name, const char *surface_name)
 	{
 		if (use.Get_surface_ptr()->Get_type() == cxxSurface::DDL || use.Get_surface_ptr()->Get_type() == cxxSurface::CCM)
 		{
-			return ((LDBLE) (x[j]->master[0]->s->la * 2 * R_KJ_DEG_MOL *
-							 tk_x * LOG_10 / F_KJ_V_EQ));
+			return ((LDBLE)(x[j]->master[0]->s->la * 2 * R_KJ_DEG_MOL *
+				tk_x * LOG_10 / F_KJ_V_EQ));
 		}
 		else if (use.Get_surface_ptr()->Get_type() == cxxSurface::CD_MUSIC)
 		{
@@ -1032,8 +1032,8 @@ diff_layer_total(const char *total_name, const char *surface_name)
 			if (master_ptr != NULL)
 			{
 				return ((LDBLE)
-						(-master_ptr->s->la * R_KJ_DEG_MOL * tk_x * LOG_10 /
-						 F_KJ_V_EQ));
+					(-master_ptr->s->la * R_KJ_DEG_MOL * tk_x * LOG_10 /
+						F_KJ_V_EQ));
 			}
 			else
 			{
@@ -1051,8 +1051,8 @@ diff_layer_total(const char *total_name, const char *surface_name)
 		if (master_ptr != NULL)
 		{
 			return ((LDBLE)
-					(-master_ptr->s->la * R_KJ_DEG_MOL * tk_x * LOG_10 /
-					 F_KJ_V_EQ));
+				(-master_ptr->s->la * R_KJ_DEG_MOL * tk_x * LOG_10 /
+					F_KJ_V_EQ));
 		}
 		else
 		{
@@ -1065,8 +1065,8 @@ diff_layer_total(const char *total_name, const char *surface_name)
 		if (master_ptr != NULL)
 		{
 			return ((LDBLE)
-					(-master_ptr->s->la * R_KJ_DEG_MOL * tk_x * LOG_10 /
-					 F_KJ_V_EQ));
+				(-master_ptr->s->la * R_KJ_DEG_MOL * tk_x * LOG_10 /
+					F_KJ_V_EQ));
 		}
 		else
 		{
@@ -1077,14 +1077,14 @@ diff_layer_total(const char *total_name, const char *surface_name)
 	{
 		if ((use.Get_surface_ptr()->Get_type() == cxxSurface::DDL || use.Get_surface_ptr()->Get_type() == cxxSurface::CCM) && dl_type_x == cxxSurface::NO_DL)
 		{
-			return ((LDBLE) (x[j]->f));
+			return ((LDBLE)(x[j]->f));
 		}
 		else if (use.Get_surface_ptr()->Get_type() == cxxSurface::CD_MUSIC)
 		{
-			cxxSurfaceCharge *charge_ptr = use.Get_surface_ptr()->Find_charge(x[j]->surface_charge);
+			cxxSurfaceCharge* charge_ptr = use.Get_surface_ptr()->Find_charge(x[j]->surface_charge);
 			return ((charge_ptr->Get_sigma0() *
-					(charge_ptr->Get_specific_area() *
-					 charge_ptr->Get_grams()) / F_C_MOL));
+				(charge_ptr->Get_specific_area() *
+					charge_ptr->Get_grams()) / F_C_MOL));
 		}
 		else
 		{
@@ -1095,10 +1095,10 @@ diff_layer_total(const char *total_name, const char *surface_name)
 	{
 		if (use.Get_surface_ptr()->Get_type() == cxxSurface::CD_MUSIC)
 		{
-			cxxSurfaceCharge *charge_ptr = use.Get_surface_ptr()->Find_charge(x[j]->surface_charge);
+			cxxSurfaceCharge* charge_ptr = use.Get_surface_ptr()->Find_charge(x[j]->surface_charge);
 			return ((charge_ptr->Get_sigma1() *
-					(charge_ptr->Get_specific_area() *
-					 charge_ptr->Get_grams()) / F_C_MOL));
+				(charge_ptr->Get_specific_area() *
+					charge_ptr->Get_grams()) / F_C_MOL));
 		}
 		else
 		{
@@ -1109,10 +1109,10 @@ diff_layer_total(const char *total_name, const char *surface_name)
 	{
 		if (use.Get_surface_ptr()->Get_type() == cxxSurface::CD_MUSIC)
 		{
-			cxxSurfaceCharge *charge_ptr = use.Get_surface_ptr()->Find_charge(x[j]->surface_charge);
+			cxxSurfaceCharge* charge_ptr = use.Get_surface_ptr()->Find_charge(x[j]->surface_charge);
 			return ((charge_ptr->Get_sigma2() *
-					(charge_ptr->Get_specific_area() *
-					 charge_ptr->Get_grams()) / F_C_MOL));
+				(charge_ptr->Get_specific_area() *
+					charge_ptr->Get_grams()) / F_C_MOL));
 		}
 		else
 		{
@@ -1123,7 +1123,7 @@ diff_layer_total(const char *total_name, const char *surface_name)
 	{
 		if (use.Get_surface_ptr()->Get_type() == cxxSurface::DDL || use.Get_surface_ptr()->Get_type() == cxxSurface::CCM)
 		{
-			cxxSurfaceCharge *charge_ptr = use.Get_surface_ptr()->Find_charge(x[j]->surface_charge);
+			cxxSurfaceCharge* charge_ptr = use.Get_surface_ptr()->Find_charge(x[j]->surface_charge);
 			if (dl_type_x != cxxSurface::NO_DL)
 			{
 				charge = calc_surface_charge(surface_name_local.c_str());
@@ -1133,11 +1133,11 @@ diff_layer_total(const char *total_name, const char *surface_name)
 				charge = x[j]->f;
 			}
 			if ((charge_ptr->Get_specific_area() *
-				 charge_ptr->Get_grams()) > 0)
+				charge_ptr->Get_grams()) > 0)
 			{
 				return ((charge * F_C_MOL /
-						 (charge_ptr->Get_specific_area() *
-						  charge_ptr->Get_grams())));
+					(charge_ptr->Get_specific_area() *
+						charge_ptr->Get_grams())));
 			}
 			else
 			{
@@ -1146,8 +1146,8 @@ diff_layer_total(const char *total_name, const char *surface_name)
 		}
 		else if (use.Get_surface_ptr()->Get_type() == cxxSurface::CD_MUSIC)
 		{
-			cxxSurfaceCharge *charge_ptr = use.Get_surface_ptr()->Find_charge(x[j]->surface_charge);
-			return ((LDBLE) (charge_ptr->Get_sigma0()));
+			cxxSurfaceCharge* charge_ptr = use.Get_surface_ptr()->Find_charge(x[j]->surface_charge);
+			return ((LDBLE)(charge_ptr->Get_sigma0()));
 		}
 		else
 		{
@@ -1158,8 +1158,8 @@ diff_layer_total(const char *total_name, const char *surface_name)
 	{
 		if (use.Get_surface_ptr()->Get_type() == cxxSurface::CD_MUSIC)
 		{
-			cxxSurfaceCharge *charge_ptr = use.Get_surface_ptr()->Find_charge(x[j]->surface_charge);
-			return ((LDBLE) (charge_ptr->Get_sigma1()));
+			cxxSurfaceCharge* charge_ptr = use.Get_surface_ptr()->Find_charge(x[j]->surface_charge);
+			return ((LDBLE)(charge_ptr->Get_sigma1()));
 		}
 		else
 		{
@@ -1170,8 +1170,8 @@ diff_layer_total(const char *total_name, const char *surface_name)
 	{
 		if (use.Get_surface_ptr()->Get_type() == cxxSurface::CD_MUSIC)
 		{
-			cxxSurfaceCharge *charge_ptr = use.Get_surface_ptr()->Find_charge(x[j]->surface_charge);
-			return ((LDBLE) (charge_ptr->Get_sigma2()));
+			cxxSurfaceCharge* charge_ptr = use.Get_surface_ptr()->Find_charge(x[j]->surface_charge);
+			return ((LDBLE)(charge_ptr->Get_sigma2()));
 		}
 		else
 		{
@@ -1182,7 +1182,7 @@ diff_layer_total(const char *total_name, const char *surface_name)
 	{
 		if (dl_type_x != cxxSurface::NO_DL)
 		{
-			cxxSurfaceCharge *charge_ptr = use.Get_surface_ptr()->Find_charge(x[j]->surface_charge);
+			cxxSurfaceCharge* charge_ptr = use.Get_surface_ptr()->Find_charge(x[j]->surface_charge);
 			return (charge_ptr->Get_mass_water());
 		}
 		else
@@ -1190,9 +1190,9 @@ diff_layer_total(const char *total_name, const char *surface_name)
 			return (0);
 		}
 	}
-/*
- *   find total moles of each element in diffuse layer...
- */
+	/*
+	 *   find total moles of each element in diffuse layer...
+	 */
 	surface_charge_ptr1 = use.Get_surface_ptr()->Find_charge(x[j]->surface_charge);
 	if (surface_charge_ptr1)
 	{
@@ -1207,23 +1207,23 @@ diff_layer_total(const char *total_name, const char *surface_name)
 			LDBLE g = surface_charge_ptr1->Get_g_map()[s_x[j]->z].Get_g();
 
 			moles_excess = mass_water_aq_x * molality * (g * s_x[j]->erm_ddl +
-										  mass_water_surface /
-										  mass_water_aq_x * (s_x[j]->erm_ddl - 1));
+				mass_water_surface /
+				mass_water_aq_x * (s_x[j]->erm_ddl - 1));
 			moles_surface = mass_water_surface * molality + moles_excess;
-/*
- *   Accumulate elements in diffuse layer
- */
+			/*
+			 *   Accumulate elements in diffuse layer
+			 */
 			add_elt_list(s_x[j]->next_elt, moles_surface);
 		}
 		elt_list_combine();
-/*
- *   Return totals
- */
+		/*
+		 *   Return totals
+		 */
 		for (j = 0; j < count_elts; j++)
 		{
 			if (strcmp(elt_list[j].elt->name, total_name) == 0)
 			{
-				return ((LDBLE) elt_list[j].coef);
+				return ((LDBLE)elt_list[j].coef);
 			}
 		}
 	}
@@ -1231,15 +1231,15 @@ diff_layer_total(const char *total_name, const char *surface_name)
 }
 /* ---------------------------------------------------------------------- */
 LDBLE Phreeqc::
-calc_t_sc(const char *name)
+calc_t_sc(const char* name)
 /* ---------------------------------------------------------------------- */
 {
 	char token[MAX_LENGTH];
-	class species *s_ptr;
+	class species* s_ptr;
 
 	strcpy(token, name);
 	s_ptr = s_search(token);
-	if (s_ptr != NULL)
+	if (s_ptr != NULL && s_ptr->in)
 	{
 		if (!s_ptr->z)
 			return (0);
@@ -1249,22 +1249,22 @@ calc_t_sc(const char *name)
 		LDBLE t = s_ptr->dw_t_SC * 1e7 * F_C_MOL * F_C_MOL / (R_KJ_DEG_MOL * 298150.0) * viscos_0_25 / viscos_0;
 		return (t / SC);
 	}
-	return (-999.99);
+	return (0);
 }
 
 /* ---------------------------------------------------------------------- */
 LDBLE Phreeqc::
-calc_f_visc(const char *name)
+calc_f_visc(const char* name)
 /* ---------------------------------------------------------------------- */
 {
 	char token[MAX_LENGTH];
-	class species *s_ptr;
+	class species* s_ptr;
 
 	if (print_viscosity)
 	{
 		strcpy(token, name);
 		s_ptr = s_search(token);
-		if (s_ptr != NULL)
+		if (s_ptr != NULL && s_ptr->in)
 			return s_ptr->dw_t_visc;
 	}
 	return 0;
@@ -1272,7 +1272,7 @@ calc_f_visc(const char *name)
 
 /* ---------------------------------------------------------------------- */
 LDBLE Phreeqc::
-equi_phase(const char *phase_name)
+equi_phase(const char* phase_name)
 /* ---------------------------------------------------------------------- */
 {
 	int j;
@@ -1288,19 +1288,19 @@ equi_phase(const char *phase_name)
 			break;
 		}
 	}
-/*
- *   Print pure phase assemblage data
- */
-	cxxPPassemblage * pp_assemblage_ptr = use.Get_pp_assemblage_ptr();
+	/*
+	 *   Print pure phase assemblage data
+	 */
+	cxxPPassemblage* pp_assemblage_ptr = use.Get_pp_assemblage_ptr();
 	if (j == count_unknowns)
 	{
 		/* if not an unknown */
 		std::map<std::string, cxxPPassemblageComp>::iterator it;
-		it =  pp_assemblage_ptr->Get_pp_assemblage_comps().begin();
-		for ( ; it != pp_assemblage_ptr->Get_pp_assemblage_comps().end(); it++)
+		it = pp_assemblage_ptr->Get_pp_assemblage_comps().begin();
+		for (; it != pp_assemblage_ptr->Get_pp_assemblage_comps().end(); it++)
 		{
 			if (strcmp_nocase
-				(it->second.Get_name().c_str(), phase_name) == 0)
+			(it->second.Get_name().c_str(), phase_name) == 0)
 			{
 				return (it->second.Get_moles());
 			}
@@ -1317,7 +1317,7 @@ equi_phase(const char *phase_name)
 }
 /* ---------------------------------------------------------------------- */
 LDBLE Phreeqc::
-equi_phase_delta(const char *phase_name)
+equi_phase_delta(const char* phase_name)
 /* ---------------------------------------------------------------------- */
 {
 	int j;
@@ -1333,21 +1333,21 @@ equi_phase_delta(const char *phase_name)
 			break;
 		}
 	}
-/*
- *   Print pure phase assemblage data
- */
-	cxxPPassemblage * pp_assemblage_ptr = use.Get_pp_assemblage_ptr();
+	/*
+	 *   Print pure phase assemblage data
+	 */
+	cxxPPassemblage* pp_assemblage_ptr = use.Get_pp_assemblage_ptr();
 	if (j == count_unknowns)
 	{
 		/* if not an unknown */
 		std::map<std::string, cxxPPassemblageComp>::iterator it;
-		it =  pp_assemblage_ptr->Get_pp_assemblage_comps().begin();
-		for ( ; it != pp_assemblage_ptr->Get_pp_assemblage_comps().end(); it++)
+		it = pp_assemblage_ptr->Get_pp_assemblage_comps().begin();
+		for (; it != pp_assemblage_ptr->Get_pp_assemblage_comps().end(); it++)
 		{
 			if (strcmp_nocase
-				(it->second.Get_name().c_str(), phase_name) == 0)
+			(it->second.Get_name().c_str(), phase_name) == 0)
 			{
-				cxxPPassemblageComp * comp_ptr = &(it->second);
+				cxxPPassemblageComp* comp_ptr = &(it->second);
 				if (state != TRANSPORT && state != PHAST)
 				{
 					//LDBLE moles = it->second.Get_moles();
@@ -1358,7 +1358,7 @@ equi_phase_delta(const char *phase_name)
 				else
 				{
 					LDBLE moles = it->second.Get_moles();
-					LDBLE delta_moles =	moles - comp_ptr->Get_initial_moles();
+					LDBLE delta_moles = moles - comp_ptr->Get_initial_moles();
 					return(delta_moles);
 				}
 			}
@@ -1367,7 +1367,7 @@ equi_phase_delta(const char *phase_name)
 	else
 	{
 		//cxxPPassemblageComp * comp_ptr = pp_assemblage_ptr->Find(x[j]->pp_assemblage_comp_name);
-		cxxPPassemblageComp * comp_ptr = (cxxPPassemblageComp *) x[j]->pp_assemblage_comp_ptr;
+		cxxPPassemblageComp* comp_ptr = (cxxPPassemblageComp*)x[j]->pp_assemblage_comp_ptr;
 		if (state != TRANSPORT && state != PHAST)
 		{
 			LDBLE delta_moles =
@@ -1387,19 +1387,19 @@ equi_phase_delta(const char *phase_name)
 
 /* ---------------------------------------------------------------------- */
 LDBLE Phreeqc::
-equivalent_fraction(const char *name, LDBLE *eq, std::string &elt_name)
+equivalent_fraction(const char* name, LDBLE * eq, std::string & elt_name)
 /* ---------------------------------------------------------------------- */
 {
-	class species *s_ptr = s_search(name);
+	class species* s_ptr = s_search(name);
 	*eq = 0;
 	elt_name.clear();
 	LDBLE f = 0;
 	if (s_ptr != NULL && (s_ptr->type == EX || s_ptr->type == SURF))
 	{
 		*eq = s_ptr->equiv;
-		const class elt_list *next_elt;
-		LDBLE tot=0.0;
-		for (next_elt = &s_ptr->next_elt[0]; next_elt->elt != NULL;	next_elt++)
+		const class elt_list* next_elt;
+		LDBLE tot = 0.0;
+		for (next_elt = &s_ptr->next_elt[0]; next_elt->elt != NULL; next_elt++)
 		{
 			if (next_elt->elt->master->s->type == SURF ||
 				next_elt->elt->master->s->type == EX)
@@ -1410,26 +1410,26 @@ equivalent_fraction(const char *name, LDBLE *eq, std::string &elt_name)
 		}
 		if (s_ptr->in == TRUE && tot > 0.0)
 		{
-			f = s_ptr->moles * s_ptr->equiv / tot; 
+			f = s_ptr->moles * s_ptr->equiv / tot;
 		}
 	}
 	return f;
 }
 /* ---------------------------------------------------------------------- */
 LDBLE Phreeqc::
-find_gas_comp(const char *gas_comp_name)
+find_gas_comp(const char* gas_comp_name)
 /* ---------------------------------------------------------------------- */
 {
 	int i;
 
 	if (use.Get_gas_phase_in() == FALSE || use.Get_gas_phase_ptr() == NULL)
 		return (0);
-	cxxGasPhase * gas_phase_ptr = use.Get_gas_phase_ptr();
+	cxxGasPhase* gas_phase_ptr = use.Get_gas_phase_ptr();
 	for (size_t j = 0; j < gas_phase_ptr->Get_gas_comps().size(); j++)
 	{
 		if (strcmp_nocase(gas_phase_ptr->Get_gas_comps()[j].Get_phase_name().c_str(), gas_comp_name) == 0)
 		{
-			class phase *phase_ptr = phase_bsearch(gas_comp_name, &i, false);
+			class phase* phase_ptr = phase_bsearch(gas_comp_name, &i, false);
 			if (phase_ptr)
 			{
 				return (phase_ptr->moles_x);
@@ -1445,7 +1445,7 @@ find_gas_p(void)
 {
 	if (use.Get_gas_phase_in() == FALSE || use.Get_gas_phase_ptr() == NULL)
 		return (0);
-	cxxGasPhase *gas_phase_ptr = use.Get_gas_phase_ptr();
+	cxxGasPhase* gas_phase_ptr = use.Get_gas_phase_ptr();
 	if (gas_phase_ptr->Get_type() == cxxGasPhase::GP_PRESSURE)
 	{
 		if (gas_unknown == NULL)
@@ -1462,7 +1462,7 @@ find_gas_vm(void)
 {
 	if (use.Get_gas_phase_in() == FALSE || use.Get_gas_phase_ptr() == NULL)
 		return (0);
-	cxxGasPhase *gas_phase_ptr = use.Get_gas_phase_ptr();
+	cxxGasPhase* gas_phase_ptr = use.Get_gas_phase_ptr();
 	if (gas_phase_ptr->Get_type() == cxxGasPhase::GP_PRESSURE)
 	{
 		if (gas_unknown == NULL)
@@ -1480,15 +1480,15 @@ find_gas_vm(void)
 
 /* ---------------------------------------------------------------------- */
 LDBLE Phreeqc::
-find_misc1(const char *ss_name)
+find_misc1(const char* ss_name)
 /* ---------------------------------------------------------------------- */
 {
 	if (use.Get_ss_assemblage_in() == FALSE || use.Get_ss_assemblage_ptr() == NULL)
 		return (0.0);
-	std::vector<cxxSS *> ss_ptrs = use.Get_ss_assemblage_ptr()->Vectorize();
+	std::vector<cxxSS*> ss_ptrs = use.Get_ss_assemblage_ptr()->Vectorize();
 	for (size_t j = 0; j < ss_ptrs.size(); j++)
 	{
-		cxxSS *ss_ptr = ss_ptrs[j];
+		cxxSS* ss_ptr = ss_ptrs[j];
 		if (strcmp_nocase(ss_ptr->Get_name().c_str(), ss_name) == 0)
 		{
 			if (ss_ptr->Get_miscibility())
@@ -1506,15 +1506,15 @@ find_misc1(const char *ss_name)
 
 /* ---------------------------------------------------------------------- */
 LDBLE Phreeqc::
-find_misc2(const char *ss_name)
+find_misc2(const char* ss_name)
 /* ---------------------------------------------------------------------- */
 {
 	if (use.Get_ss_assemblage_in() == FALSE || use.Get_ss_assemblage_ptr() == NULL)
 		return (0.0);
-	std::vector<cxxSS *> ss_ptrs = use.Get_ss_assemblage_ptr()->Vectorize();
+	std::vector<cxxSS*> ss_ptrs = use.Get_ss_assemblage_ptr()->Vectorize();
 	for (size_t j = 0; j < ss_ptrs.size(); j++)
 	{
-		cxxSS *ss_ptr = ss_ptrs[j];
+		cxxSS* ss_ptr = ss_ptrs[j];
 		if (strcmp_nocase(ss_ptr->Get_name().c_str(), ss_name) == 0)
 		{
 			if (ss_ptr->Get_miscibility())
@@ -1532,19 +1532,19 @@ find_misc2(const char *ss_name)
 
 /* ---------------------------------------------------------------------- */
 LDBLE Phreeqc::
-find_ss_comp(const char *ss_comp_name)
+find_ss_comp(const char* ss_comp_name)
 /* ---------------------------------------------------------------------- */
 {
 	if (use.Get_ss_assemblage_in() == FALSE || use.Get_ss_assemblage_ptr() == NULL)
 		return (0);
 
-	std::vector<cxxSS *> ss_ptrs = use.Get_ss_assemblage_ptr()->Vectorize();
+	std::vector<cxxSS*> ss_ptrs = use.Get_ss_assemblage_ptr()->Vectorize();
 	for (size_t j = 0; j < ss_ptrs.size(); j++)
 	{
-		cxxSS *ss_ptr = ss_ptrs[j];
+		cxxSS* ss_ptr = ss_ptrs[j];
 		for (size_t i = 0; i < ss_ptr->Get_ss_comps().size(); i++)
 		{
-			cxxSScomp *comp_ptr = &(ss_ptr->Get_ss_comps()[i]);
+			cxxSScomp* comp_ptr = &(ss_ptr->Get_ss_comps()[i]);
 			if (strcmp_nocase(comp_ptr->Get_name().c_str(), ss_comp_name) == 0)
 			{
 				if (ss_ptr->Get_ss_in())
@@ -1562,7 +1562,7 @@ find_ss_comp(const char *ss_comp_name)
 }
 /* ---------------------------------------------------------------------- */
 LDBLE Phreeqc::
-get_calculate_value(const char *name)
+get_calculate_value(const char* name)
 /* ---------------------------------------------------------------------- */
 /*
  *   Gets value from a calclate_value structure
@@ -1570,12 +1570,12 @@ get_calculate_value(const char *name)
  *	  return: LDBLE of value
  */
 {
-	class calculate_value *calculate_value_ptr;
+	class calculate_value* calculate_value_ptr;
 	calculate_value_ptr = calculate_value_search(name);
 	if (calculate_value_ptr == NULL)
 	{
-		error_string = sformatf( "CALC_VALUE Basic function, %s not found.",
-				name);
+		error_string = sformatf("CALC_VALUE Basic function, %s not found.",
+			name);
 		//error_msg(error_string, CONTINUE);
 		//input_error++;
 		warning_msg(error_string);
@@ -1584,7 +1584,7 @@ get_calculate_value(const char *name)
 	if (name == NULL)
 	{
 		error_string = sformatf(
-				"Definition for calculated value not found, %s", name);
+			"Definition for calculated value not found, %s", name);
 		input_error++;
 		error_msg(error_string, CONTINUE);
 		return (MISSING);
@@ -1595,32 +1595,32 @@ get_calculate_value(const char *name)
 	if (calculate_value_ptr->new_def == TRUE)
 	{
 		if (interp.basic_compile
-			(calculate_value_ptr->commands.c_str(), 
+		(calculate_value_ptr->commands.c_str(),
 			&calculate_value_ptr->linebase,
 			&calculate_value_ptr->varbase,
 			&calculate_value_ptr->loopbase) != 0)
 		{
 			error_string = sformatf(
-					"Fatal Basic error in CALCULATE_VALUES %s.",
-					calculate_value_ptr->name);
+				"Fatal Basic error in CALCULATE_VALUES %s.",
+				calculate_value_ptr->name);
 			error_msg(error_string, STOP);
 		}
 		calculate_value_ptr->new_def = FALSE;
 	}
 
-	if (interp.basic_run(l_command, 
+	if (interp.basic_run(l_command,
 		calculate_value_ptr->linebase,
-		calculate_value_ptr->varbase, 
+		calculate_value_ptr->varbase,
 		calculate_value_ptr->loopbase) != 0)
 	{
-		error_string = sformatf( "Fatal Basic error in calculate_value %s.",
-				calculate_value_ptr->name);
+		error_string = sformatf("Fatal Basic error in calculate_value %s.",
+			calculate_value_ptr->name);
 		error_msg(error_string, STOP);
 	}
-	if(std::isnan(rate_moles))
+	if (std::isnan(rate_moles))
 	{
-		error_string = sformatf( "Calculated value not SAVEed for %s.",
-				calculate_value_ptr->name);
+		error_string = sformatf("Calculated value not SAVEed for %s.",
+			calculate_value_ptr->name);
 		error_msg(error_string, STOP);
 	}
 	else
@@ -1632,7 +1632,7 @@ get_calculate_value(const char *name)
 }
 /* ---------------------------------------------------------------------- */
 LDBLE Phreeqc::
-kinetics_moles(const char *kinetics_name)
+kinetics_moles(const char* kinetics_name)
 /* ---------------------------------------------------------------------- */
 {
 
@@ -1640,23 +1640,23 @@ kinetics_moles(const char *kinetics_name)
 		return (0);
 	for (size_t i = 0; i < use.Get_kinetics_ptr()->Get_kinetics_comps().size(); i++)
 	{
-		cxxKineticsComp *kinetics_comp_ptr = &(use.Get_kinetics_ptr()->Get_kinetics_comps()[i]);
+		cxxKineticsComp* kinetics_comp_ptr = &(use.Get_kinetics_ptr()->Get_kinetics_comps()[i]);
 		if (strcmp_nocase
-			(kinetics_comp_ptr->Get_rate_name().c_str(), kinetics_name) == 0)
+		(kinetics_comp_ptr->Get_rate_name().c_str(), kinetics_name) == 0)
 		{
 			return (kinetics_comp_ptr->Get_m());
 		}
 	}
 
-	error_string = sformatf( "No data for rate %s in KINETICS keyword.",
-			kinetics_name);
+	error_string = sformatf("No data for rate %s in KINETICS keyword.",
+		kinetics_name);
 	//if (count_warnings >= 0) // appt debug cvode
 	//	warning_msg(error_string);
 	return (0);
 }
 /* ---------------------------------------------------------------------- */
 LDBLE Phreeqc::
-kinetics_moles_delta(const char *kinetics_name)
+kinetics_moles_delta(const char* kinetics_name)
 /* ---------------------------------------------------------------------- */
 {
 
@@ -1664,24 +1664,24 @@ kinetics_moles_delta(const char *kinetics_name)
 		return (0);
 	for (size_t i = 0; i < use.Get_kinetics_ptr()->Get_kinetics_comps().size(); i++)
 	{
-		cxxKineticsComp *kinetics_comp_ptr = &(use.Get_kinetics_ptr()->Get_kinetics_comps()[i]);
+		cxxKineticsComp* kinetics_comp_ptr = &(use.Get_kinetics_ptr()->Get_kinetics_comps()[i]);
 		if (strcmp_nocase
-			(kinetics_comp_ptr->Get_rate_name().c_str(), kinetics_name) == 0)
+		(kinetics_comp_ptr->Get_rate_name().c_str(), kinetics_name) == 0)
 		{
 			//return (kinetics_comp_ptr->Get_m());
 
 			if (state != TRANSPORT && state != PHAST)
 			{
 				//LDBLE moles = kinetics_comp_ptr->Get_m();
-				LDBLE delta_moles = - kinetics_comp_ptr->Get_moles();
+				LDBLE delta_moles = -kinetics_comp_ptr->Get_moles();
 				return delta_moles;
 			}
 			else
 			{
 				//moles =  kinetics_comp_ptr->Get_m();
 				LDBLE delta_moles =
-						kinetics_comp_ptr->Get_m() -
-						kinetics_comp_ptr->Get_initial_moles();
+					kinetics_comp_ptr->Get_m() -
+					kinetics_comp_ptr->Get_initial_moles();
 				return delta_moles;
 			}
 		}
@@ -1694,10 +1694,10 @@ kinetics_moles_delta(const char *kinetics_name)
 }
 /* ---------------------------------------------------------------------- */
 LDBLE Phreeqc::
-log_activity(const char *species_name)
+log_activity(const char* species_name)
 /* ---------------------------------------------------------------------- */
 {
-	class species *s_ptr;
+	class species* s_ptr;
 	LDBLE la;
 
 	s_ptr = s_search(species_name);
@@ -1723,10 +1723,10 @@ log_activity(const char *species_name)
 
 /* ---------------------------------------------------------------------- */
 LDBLE Phreeqc::
-log_molality(const char *species_name)
+log_molality(const char* species_name)
 /* ---------------------------------------------------------------------- */
 {
-	class species *s_ptr;
+	class species* s_ptr;
 	LDBLE lm;
 
 	s_ptr = s_search(species_name);
@@ -1752,10 +1752,10 @@ log_molality(const char *species_name)
 
 /* ---------------------------------------------------------------------- */
 LDBLE Phreeqc::
-molality(const char *species_name)
+molality(const char* species_name)
 /* ---------------------------------------------------------------------- */
 {
-	class species *s_ptr;
+	class species* s_ptr;
 	LDBLE m;
 
 	s_ptr = s_search(species_name);
@@ -1805,9 +1805,9 @@ pr_pressure(const char* phase_name)
 		}
 	}
 	else if (phase_ptr->in != FALSE && phase_ptr->pr_in)
-		{
-			return phase_ptr->pr_p;
-		}
+	{
+		return phase_ptr->pr_p;
+	}
 	return(0.0);
 }
 /* ---------------------------------------------------------------------- */
@@ -1820,14 +1820,14 @@ pressure(void)
 
 /* ---------------------------------------------------------------------- */
 LDBLE Phreeqc::
-pr_phi(const char *phase_name)
+pr_phi(const char* phase_name)
 /* ---------------------------------------------------------------------- */
 {
 	int l;
 	class phase* phase_ptr = phase_bsearch(phase_name, &l, FALSE);
 	if (phase_ptr == NULL)
 	{
-		error_string = sformatf( "Gas %s, not found.", phase_name);
+		error_string = sformatf("Gas %s, not found.", phase_name);
 		warning_msg(error_string);
 		return (1e-99);
 	}
@@ -1856,11 +1856,11 @@ pr_phi(const char *phase_name)
 }
 /* ---------------------------------------------------------------------- */
 LDBLE Phreeqc::
-saturation_ratio(const char *phase_name)
+saturation_ratio(const char* phase_name)
 /* ---------------------------------------------------------------------- */
 {
-	class rxn_token *rxn_ptr;
-	class phase *phase_ptr;
+	class rxn_token* rxn_ptr;
+	class phase* phase_ptr;
 	int l;
 	LDBLE si, iap;
 
@@ -1868,19 +1868,19 @@ saturation_ratio(const char *phase_name)
 	phase_ptr = phase_bsearch(phase_name, &l, FALSE);
 	if (phase_ptr == NULL)
 	{
-		error_string = sformatf( "Mineral %s, not found.", phase_name);
+		error_string = sformatf("Mineral %s, not found.", phase_name);
 		warning_msg(error_string);
 		return (1e-99);
 	}
 	else if (phase_ptr->in != FALSE)
 	{
 		for (rxn_ptr = &phase_ptr->rxn_x.token[0] + 1; rxn_ptr->s != NULL;
-			 rxn_ptr++)
+			rxn_ptr++)
 		{
 			iap += rxn_ptr->s->la * rxn_ptr->coef;
 		}
 		si = iap - phase_ptr->lk;
-		return (pow((LDBLE) 10.0, si));
+		return (pow((LDBLE)10.0, si));
 	}
 	return (0.0);
 
@@ -1888,11 +1888,11 @@ saturation_ratio(const char *phase_name)
 
 /* ---------------------------------------------------------------------- */
 int Phreeqc::
-saturation_index(const char *phase_name, LDBLE * iap, LDBLE * si)
+saturation_index(const char* phase_name, LDBLE * iap, LDBLE * si)
 /* ---------------------------------------------------------------------- */
 {
-	class rxn_token *rxn_ptr;
-	class phase *phase_ptr;
+	class rxn_token* rxn_ptr;
+	class phase* phase_ptr;
 	int l;
 
 	*si = -99.99;
@@ -1900,14 +1900,14 @@ saturation_index(const char *phase_name, LDBLE * iap, LDBLE * si)
 	phase_ptr = phase_bsearch(phase_name, &l, FALSE);
 	if (phase_ptr == NULL)
 	{
-		error_string = sformatf( "Mineral %s, not found.", phase_name);
+		error_string = sformatf("Mineral %s, not found.", phase_name);
 		warning_msg(error_string);
 		*si = -99;
 	}
 	else if (phase_ptr->in != FALSE)
 	{
 		for (rxn_ptr = &phase_ptr->rxn_x.token[0] + 1; rxn_ptr->s != NULL;
-			 rxn_ptr++)
+			rxn_ptr++)
 		{
 			*iap += rxn_ptr->s->la * rxn_ptr->coef;
 		}
@@ -1921,20 +1921,20 @@ saturation_index(const char *phase_name, LDBLE * iap, LDBLE * si)
 }
 /* ---------------------------------------------------------------------- */
 LDBLE Phreeqc::
-sum_match_gases(const char *mytemplate, const char *name)
+sum_match_gases(const char* mytemplate, const char* name)
 /* ---------------------------------------------------------------------- */
 {
 	int i;
 	LDBLE tot;
-	const class elt_list *next_elt;
+	const class elt_list* next_elt;
 
 	if (use.Get_gas_phase_in() == FALSE || use.Get_gas_phase_ptr() == NULL)
 		return (0);
-	cxxGasPhase *gas_phase_ptr = use.Get_gas_phase_ptr();
+	cxxGasPhase* gas_phase_ptr = use.Get_gas_phase_ptr();
 	tot = 0;
 	for (size_t j = 0; j < gas_phase_ptr->Get_gas_comps().size(); j++)
 	{
-		class phase * phase_ptr = phase_bsearch(gas_phase_ptr->Get_gas_comps()[j].Get_phase_name().c_str(),
+		class phase* phase_ptr = phase_bsearch(gas_phase_ptr->Get_gas_comps()[j].Get_phase_name().c_str(),
 			&i, FALSE);
 		if (match_elts_in_species(phase_ptr->formula, mytemplate) == TRUE)
 		{
@@ -1945,7 +1945,7 @@ sum_match_gases(const char *mytemplate, const char *name)
 			else
 			{
 				for (next_elt = &phase_ptr->next_elt[0];
-					 next_elt->elt != NULL; next_elt++)
+					next_elt->elt != NULL; next_elt++)
 				{
 					if (strcmp(next_elt->elt->name, name) == 0)
 					{
@@ -1961,12 +1961,12 @@ sum_match_gases(const char *mytemplate, const char *name)
 
 /* ---------------------------------------------------------------------- */
 LDBLE Phreeqc::
-sum_match_species(const char *mytemplate, const char *name)
+sum_match_species(const char* mytemplate, const char* name)
 /* ---------------------------------------------------------------------- */
 {
 	int i;
 	LDBLE tot;
-	const class elt_list *next_elt;
+	const class elt_list* next_elt;
 
 	count_elts = 0;
 	paren_count = 0;
@@ -1976,7 +1976,7 @@ sum_match_species(const char *mytemplate, const char *name)
 		std::vector<std::string> species_list;
 		for (i = 0; i < (int)this->s_x.size(); i++)
 		{
-			class species *s_ptr = s_x[i];
+			class species* s_ptr = s_x[i];
 			if (match_elts_in_species(s_ptr->name, mytemplate) == TRUE)
 			{
 				species_list.push_back(s_ptr->name);
@@ -1984,10 +1984,10 @@ sum_match_species(const char *mytemplate, const char *name)
 		}
 		sum_species_map[mytemplate] = species_list;
 	}
-	std::vector<std::string> &species_list = (sum_species_map.find(mytemplate))->second;
-	for (size_t i=0; i < species_list.size(); i++)
+	std::vector<std::string>& species_list = (sum_species_map.find(mytemplate))->second;
+	for (size_t i = 0; i < species_list.size(); i++)
 	{
-		class species *s_ptr = s_search(species_list[i].c_str());
+		class species* s_ptr = s_search(species_list[i].c_str());
 		if (s_ptr->in == FALSE) continue;
 		if (name == NULL)
 		{
@@ -1996,7 +1996,7 @@ sum_match_species(const char *mytemplate, const char *name)
 		else
 		{
 			for (next_elt = &s_ptr->next_elt[0]; next_elt->elt != NULL;
-					next_elt++)
+				next_elt++)
 			{
 				if (strcmp(next_elt->elt->name, name) == 0)
 				{
@@ -2013,19 +2013,19 @@ sum_match_species(const char *mytemplate, const char *name)
 
 /* ---------------------------------------------------------------------- */
 LDBLE Phreeqc::
-sum_match_ss(const char *mytemplate, const char *name)
+sum_match_ss(const char* mytemplate, const char* name)
 /* ---------------------------------------------------------------------- */
 {
 	LDBLE tot;
-	const class elt_list *next_elt;
+	const class elt_list* next_elt;
 
 	if (use.Get_ss_assemblage_in() == FALSE || use.Get_ss_assemblage_ptr() == NULL)
 		return (0);
 	tot = 0;
-	std::vector<cxxSS *> ss_ptrs = use.Get_ss_assemblage_ptr()->Vectorize();
+	std::vector<cxxSS*> ss_ptrs = use.Get_ss_assemblage_ptr()->Vectorize();
 	for (size_t j = 0; j < ss_ptrs.size(); j++)
 	{
-		cxxSS *ss_ptr = ss_ptrs[j];
+		cxxSS* ss_ptr = ss_ptrs[j];
 		if (strcmp_nocase(ss_ptr->Get_name().c_str(), mytemplate) == 0)
 		{
 			if (!ss_ptr->Get_ss_in())
@@ -2035,7 +2035,7 @@ sum_match_ss(const char *mytemplate, const char *name)
 			}
 			for (size_t i = 0; i < ss_ptr->Get_ss_comps().size(); i++)
 			{
-				cxxSScomp *comp_ptr = &(ss_ptr->Get_ss_comps()[i]);
+				cxxSScomp* comp_ptr = &(ss_ptr->Get_ss_comps()[i]);
 				if (name == NULL)
 				{
 					tot += comp_ptr->Get_moles();
@@ -2043,12 +2043,12 @@ sum_match_ss(const char *mytemplate, const char *name)
 				else
 				{
 					int l;
-					class phase *phase_ptr = phase_bsearch(comp_ptr->Get_name().c_str(), &l, FALSE);
+					class phase* phase_ptr = phase_bsearch(comp_ptr->Get_name().c_str(), &l, FALSE);
 					for (next_elt = &phase_ptr->next_elt[0]; next_elt->elt != NULL; next_elt++)
 					{
 						if (strcmp(next_elt->elt->name, name) == 0)
 						{
-							tot += next_elt->coef *	comp_ptr->Get_moles();
+							tot += next_elt->coef * comp_ptr->Get_moles();
 							break;
 						}
 					}
@@ -2062,7 +2062,7 @@ sum_match_ss(const char *mytemplate, const char *name)
 
 /* ---------------------------------------------------------------------- */
 LDBLE Phreeqc::
-list_ss(std::string ss_name, cxxNameDouble &composition)
+list_ss(std::string ss_name, cxxNameDouble & composition)
 /* ---------------------------------------------------------------------- */
 {
 	LDBLE tot = 0;
@@ -2070,15 +2070,15 @@ list_ss(std::string ss_name, cxxNameDouble &composition)
 	if (use.Get_ss_assemblage_in() == FALSE || use.Get_ss_assemblage_ptr() == NULL)
 		return (0);
 
-	std::vector<cxxSS *> ss_ptrs = use.Get_ss_assemblage_ptr()->Vectorize();
+	std::vector<cxxSS*> ss_ptrs = use.Get_ss_assemblage_ptr()->Vectorize();
 	for (size_t j = 0; j < ss_ptrs.size(); j++)
 	{
-		cxxSS *ss_ptr = ss_ptrs[j];
+		cxxSS* ss_ptr = ss_ptrs[j];
 		if (strcmp_nocase(ss_ptr->Get_name().c_str(), ss_name.c_str()) == 0)
 		{
 			for (size_t i = 0; i < ss_ptr->Get_ss_comps().size(); i++)
 			{
-				cxxSScomp *comp_ptr = &(ss_ptr->Get_ss_comps()[i]);
+				cxxSScomp* comp_ptr = &(ss_ptr->Get_ss_comps()[i]);
 				composition.add(comp_ptr->Get_name().c_str(), comp_ptr->Get_moles());
 				tot += comp_ptr->Get_moles();
 			}
@@ -2089,25 +2089,25 @@ list_ss(std::string ss_name, cxxNameDouble &composition)
 }
 /* ---------------------------------------------------------------------- */
 int Phreeqc::
-match_elts_in_species(const char *name, const char *mytemplate)
+match_elts_in_species(const char* name, const char* mytemplate)
 /* ---------------------------------------------------------------------- */
 {
-/*
- *	Makes a list of elements with their coefficients, stores elements
- *	in elt_list at position count_elts.  Global variable count_elts is
- *	updated with each stored element.  Also uses static global variable
- *	paren_count.
- *
- *	Arguments:
- *	   **t_ptr	input, point in token string to start looking
- *				  output, is next position to start looking
- *		 coef	 input, coefficient to multiply subscripts by
- */
+	/*
+	 *	Makes a list of elements with their coefficients, stores elements
+	 *	in elt_list at position count_elts.  Global variable count_elts is
+	 *	updated with each stored element.  Also uses static global variable
+	 *	paren_count.
+	 *
+	 *	Arguments:
+	 *	   **t_ptr	input, point in token string to start looking
+	 *				  output, is next position to start looking
+	 *		 coef	 input, coefficient to multiply subscripts by
+	 */
 	int i, i1, l, case_no, match;
 	char c, c1;
-	const char* cptr, *ptr1;
+	const char* cptr, * ptr1;
 	LDBLE d;
-	char token[MAX_LENGTH], equal_list[MAX_LENGTH]; 
+	char token[MAX_LENGTH], equal_list[MAX_LENGTH];
 	char token1[MAX_LENGTH], template1[MAX_LENGTH], equal_list1[MAX_LENGTH];
 	char str[2];
 
@@ -2138,10 +2138,10 @@ match_elts_in_species(const char *name, const char *mytemplate)
 		c1 = *(cptr + 1);
 		str[0] = c;
 		str[1] = '\0';
-/*
- * New element
- */
-		if (isupper((int) c) || (c == 'e' && c1 == '-') || (c == '['))
+		/*
+		 * New element
+		 */
+		if (isupper((int)c) || (c == 'e' && c1 == '-') || (c == '['))
 		{
 			/*
 			 *   Get new element and subscript
@@ -2156,12 +2156,12 @@ match_elts_in_species(const char *name, const char *mytemplate)
 				return (ERROR);
 			}
 			std::pair<std::string, LDBLE> pr(element, d);
-			match_vector.push_back(pr);			
+			match_vector.push_back(pr);
 		}
 		else
 		{
 			std::pair<std::string, LDBLE> pr(str, 1.0);
-			match_vector.push_back(pr);		
+			match_vector.push_back(pr);
 			cptr += 1;
 		}
 	}
@@ -2184,8 +2184,8 @@ match_elts_in_species(const char *name, const char *mytemplate)
 		if (copy_token(elt_name, &ptr1) == EMPTY)
 		{
 			error_string = sformatf(
-					"Expecting a nonempty list of element names in isotope sum. %s",
-					mytemplate);
+				"Expecting a nonempty list of element names in isotope sum. %s",
+				mytemplate);
 			error_msg(error_string, CONTINUE);
 			return (ERROR);
 		}
@@ -2195,7 +2195,7 @@ match_elts_in_species(const char *name, const char *mytemplate)
 		 */
 		while (copy_token(elt_name, &ptr1) != EMPTY)
 		{
-			for (i = 0; i < (int) match_vector.size(); i++)
+			for (i = 0; i < (int)match_vector.size(); i++)
 			{
 				if (elt_name == match_vector[i].first)
 				{
@@ -2207,11 +2207,11 @@ match_elts_in_species(const char *name, const char *mytemplate)
 	/*
 	 *  Combine contiguous elements
 	 */
-	i1 = 0;		
-	for (i = 1; i < (int) match_vector.size(); i++)
+	i1 = 0;
+	for (i = 1; i < (int)match_vector.size(); i++)
 	{
-		if ((isupper((int) (match_vector[i].first[0])) != FALSE)
-		&& (match_vector[i].first == match_vector[i1].first))
+		if ((isupper((int)(match_vector[i].first[0])) != FALSE)
+			&& (match_vector[i].first == match_vector[i1].first))
 		{
 			match_vector[i1].second += match_vector[i].second;
 		}
@@ -2232,7 +2232,7 @@ match_elts_in_species(const char *name, const char *mytemplate)
 		strcat(token, match_vector[i].first.c_str());
 		if (match_vector[i].second != 1.0)
 		{
-			snprintf(token1, sizeof(token1), "%g", (double) match_vector[i].second);
+			snprintf(token1, sizeof(token1), "%g", (double)match_vector[i].second);
 			strcat(token, token1);
 		}
 	}
@@ -2256,8 +2256,8 @@ match_elts_in_species(const char *name, const char *mytemplate)
 		if (copy_token(elt_name, &ptr1) == EMPTY)
 		{
 			error_string = sformatf(
-					"Expecting a nonempty list of element names in isotope sum. %s",
-					mytemplate);
+				"Expecting a nonempty list of element names in isotope sum. %s",
+				mytemplate);
 			error_msg(error_string, CONTINUE);
 			return (ERROR);
 		}
@@ -2268,15 +2268,15 @@ match_elts_in_species(const char *name, const char *mytemplate)
 	/*
 	 *   Compare string
 	 */
-	/* Cases: 0 exact match
-	 *	  1 leading wild card
-	 *	  2 trailing wild card
-	 *	  3 leading and trailing wild card
-	 */
+	 /* Cases: 0 exact match
+	  *	  1 leading wild card
+	  *	  2 trailing wild card
+	  *	  3 leading and trailing wild card
+	  */
 	case_no = 0;
 	if (template1[0] == '*')
 		case_no = 1;
-	l = (int) strlen(template1);
+	l = (int)strlen(template1);
 	if (template1[l - 1] == '*')
 	{
 		if (case_no != 1)
@@ -2325,11 +2325,11 @@ match_elts_in_species(const char *name, const char *mytemplate)
 
 /* ---------------------------------------------------------------------- */
 int Phreeqc::
-extract_bracket(const char **string, char *bracket_string)
+extract_bracket(const char** string, char* bracket_string)
 /* ---------------------------------------------------------------------- */
 {
 	const char* cptr;
-	char *ptr1;
+	char* ptr1;
 
 	if ((cptr = strstr(*string, "{")) == NULL)
 		return (FALSE);
@@ -2337,8 +2337,8 @@ extract_bracket(const char **string, char *bracket_string)
 	if ((ptr1 = strstr(bracket_string, "}")) == NULL)
 	{
 		error_string = sformatf(
-				"No matching bracket (}) in isotope template string %s",
-				*string);
+			"No matching bracket (}) in isotope template string %s",
+			*string);
 		error_msg(error_string, CONTINUE);
 		input_error++;
 		return (FALSE);
@@ -2350,12 +2350,12 @@ extract_bracket(const char **string, char *bracket_string)
 }
 /* ---------------------------------------------------------------------- */
 LDBLE Phreeqc::
-surf_total(const char *total_name, const char *surface_name)
+surf_total(const char* total_name, const char* surface_name)
 /* ---------------------------------------------------------------------- */
 {
-/*
- *   Provides total moles in LDBLE layer
- */
+	/*
+	 *   Provides total moles in LDBLE layer
+	 */
 	int j;
 
 	if (use.Get_surface_ptr() == NULL || surface_name == NULL || total_name == NULL)
@@ -2372,15 +2372,15 @@ surf_total(const char *total_name, const char *surface_name)
 		{
 			return surf_total_no_redox(total_name, surface_name);
 		}
-	}	
-/*
- *   Find surface...
- */
+	}
+	/*
+	 *   Find surface...
+	 */
 	for (j = 0; j < count_unknowns; j++)
 	{
 		if (x[j]->type != SURFACE)
 			continue;
-		
+
 		std::string token;
 		token = x[j]->master[0]->elt->name;
 		replace("_", " ", token);
@@ -2389,13 +2389,13 @@ surf_total(const char *total_name, const char *surface_name)
 		std::string name;
 		CParser::copy_token(name, b, e);
 		if (strcmp(name.c_str(), surface_name) == 0)
-				break;
+			break;
 	}
 	if (j >= count_unknowns)
 		return (0);
-/*
- *   find total moles for redox state
- */
+	/*
+	 *   find total moles for redox state
+	 */
 	LDBLE t = 0;
 	for (j = 0; j < (int)this->s_x.size(); j++)
 	{
@@ -2403,7 +2403,7 @@ surf_total(const char *total_name, const char *surface_name)
 			continue;
 
 		std::string token;
-		bool match = false; 
+		bool match = false;
 
 		// find if surface matches 
 		for (int i = 0; s_x[j]->next_elt[i].elt != NULL; i++)
@@ -2429,7 +2429,7 @@ surf_total(const char *total_name, const char *surface_name)
 		if (!match) continue;
 
 		// surface matches, now match element or redox state
-		class rxn_token *rxn_ptr;
+		class rxn_token* rxn_ptr;
 		if (s_x[j]->mole_balance == NULL)
 		{
 			for (rxn_ptr = &s_x[j]->rxn_s.token[0] + 1; rxn_ptr->s != NULL; rxn_ptr++)
@@ -2491,12 +2491,12 @@ surf_total(const char *total_name, const char *surface_name)
 
 /* ---------------------------------------------------------------------- */
 LDBLE Phreeqc::
-surf_total_no_redox(const char *total_name, const char *surface_name)
+surf_total_no_redox(const char* total_name, const char* surface_name)
 /* ---------------------------------------------------------------------- */
 {
-/*
- *   Provides total moles in LDBLE layer
- */
+	/*
+	 *   Provides total moles in LDBLE layer
+	 */
 	int i, j, k;
 	char name[MAX_LENGTH], token[MAX_LENGTH];
 	char surface_name_local[MAX_LENGTH];
@@ -2505,9 +2505,9 @@ surf_total_no_redox(const char *total_name, const char *surface_name)
 	if (use.Get_surface_ptr() == NULL)
 		return (0);
 
-/*
- *   Find surface...
- */
+	/*
+	 *   Find surface...
+	 */
 	for (j = 0; j < count_unknowns; j++)
 	{
 		if (x[j]->type != SURFACE)
@@ -2529,9 +2529,9 @@ surf_total_no_redox(const char *total_name, const char *surface_name)
 	if (j >= count_unknowns)
 		return (0);
 	strcpy(surface_name_local, name);
-/*
- *   find total moles of each element in diffuse layer...
- */
+	/*
+	 *   find total moles of each element in diffuse layer...
+	 */
 	count_elts = 0;
 	paren_count = 0;
 	for (j = 0; j < (int)this->s_x.size(); j++)
@@ -2548,9 +2548,9 @@ surf_total_no_redox(const char *total_name, const char *surface_name)
 			copy_token(name, &cptr, &k);
 			if (strcmp(name, surface_name_local) == 0)
 			{
-/*
- *   Accumulate elements in diffuse layer
- */
+				/*
+				 *   Accumulate elements in diffuse layer
+				 */
 				add_elt_list(s_x[j]->next_elt, s_x[j]->moles);
 				//fprintf(stderr, "%15s\t%e\t%s\t%s\n", s_x[j]->name, s_x[j]->moles, name, surface_name_local );
 				break;
@@ -2558,24 +2558,24 @@ surf_total_no_redox(const char *total_name, const char *surface_name)
 		}
 	}
 	elt_list_combine();
-/*
- *   Return totals
- */
+	/*
+	 *   Return totals
+	 */
 	for (j = 0; j < count_elts; j++)
 	{
 		if (strcmp(elt_list[j].elt->name, total_name) == 0)
 		{
-			return ((LDBLE) elt_list[j].coef);
+			return ((LDBLE)elt_list[j].coef);
 		}
 	}
 	return (0);
 }
 /* ---------------------------------------------------------------------- */
 LDBLE Phreeqc::
-total(const char *total_name)
+total(const char* total_name)
 /* ---------------------------------------------------------------------- */
 {
-	class master *master_ptr;
+	class master* master_ptr;
 	LDBLE t;
 
 	if (strcmp(total_name, "H") == 0)
@@ -2600,15 +2600,15 @@ total(const char *total_name)
 		{
 			return (cb_x / mass_water_aq_x);
 		}
-/*
-        sprintf (error_string, "Cannot find definition for master species, %s.",
-	         total_name);
-        warning_msg (error_string);
-*/
+		/*
+				sprintf (error_string, "Cannot find definition for master species, %s.",
+					 total_name);
+				warning_msg (error_string);
+		*/
 	}
-/*
- *  Primary master species
- */
+	/*
+	 *  Primary master species
+	 */
 	else if (master_ptr->primary == TRUE)
 	{
 		/*
@@ -2625,16 +2625,16 @@ total(const char *total_name)
 		{
 			t = 0;
 			for (size_t i = master_ptr->number + 1;
-				 (i < (int)master.size() && master[i]->elt->primary == master_ptr);
-				 i++)
+				(i < (int)master.size() && master[i]->elt->primary == master_ptr);
+				i++)
 			{
 				t += master[i]->total / mass_water_aq_x;
 			}
 		}
 	}
-/*
- *  Secondary master species
- */
+	/*
+	 *  Secondary master species
+	 */
 	else
 	{
 		t = master_ptr->total / mass_water_aq_x;
@@ -2643,10 +2643,10 @@ total(const char *total_name)
 }
 /* ---------------------------------------------------------------------- */
 LDBLE Phreeqc::
-total_mole(const char *total_name)
+total_mole(const char* total_name)
 /* ---------------------------------------------------------------------- */
 {
-	class master *master_ptr;
+	class master* master_ptr;
 	LDBLE t;
 
 	if (strcmp(total_name, "H") == 0)
@@ -2671,15 +2671,15 @@ total_mole(const char *total_name)
 		{
 			return (cb_x);
 		}
-/*
-        sprintf (error_string, "Cannot find definition for master species, %s.",
-	         total_name);
-        warning_msg (error_string);
-*/
+		/*
+				sprintf (error_string, "Cannot find definition for master species, %s.",
+					 total_name);
+				warning_msg (error_string);
+		*/
 	}
-/*
- *  Primary master species
- */
+	/*
+	 *  Primary master species
+	 */
 	else if (master_ptr->primary == TRUE)
 	{
 		/*
@@ -2696,16 +2696,16 @@ total_mole(const char *total_name)
 		{
 			t = 0;
 			for (size_t i = master_ptr->number + 1;
-				 (i < master.size() && master[i]->elt->primary == master_ptr);
-				 i++)
+				(i < master.size() && master[i]->elt->primary == master_ptr);
+				i++)
 			{
 				t += master[i]->total;
 			}
 		}
 	}
-/*
- *  Secondary master species
- */
+	/*
+	 *  Secondary master species
+	 */
 	else
 	{
 		t = master_ptr->total;
@@ -2753,23 +2753,23 @@ get_edl_species(cxxSurfaceCharge & charge_ref)
 }
 /* ---------------------------------------------------------------------- */
 LDBLE Phreeqc::
-edl_species(const char *surf_name, LDBLE * count, char ***names, LDBLE ** moles, LDBLE * area, LDBLE * thickness)
+edl_species(const char* surf_name, LDBLE * count, char*** names, LDBLE * *moles, LDBLE * area, LDBLE * thickness)
 /* ---------------------------------------------------------------------- */
 {
-/*
- *   Provides total moles in system and lists of species/phases in sort order
- */
+	/*
+	 *   Provides total moles in system and lists of species/phases in sort order
+	 */
 	int i;
 	sys_tot = 0;
 	sys.clear();
 	if (!(dl_type_x == cxxSurface::NO_DL))
 	{
-		cxxSurface *surface_ptr = use.Get_surface_ptr();
+		cxxSurface* surface_ptr = use.Get_surface_ptr();
 		for (size_t i = 0; i < surface_ptr->Get_surface_charges().size(); i++)
 		{
-			cxxSurfaceCharge & charge_ref = surface_ptr->Get_surface_charges()[i];
+			cxxSurfaceCharge& charge_ref = surface_ptr->Get_surface_charges()[i];
 			if (strcmp(charge_ref.Get_name().c_str(), surf_name) == 0)
-			{	
+			{
 				get_edl_species(charge_ref);
 				*area = charge_ref.Get_specific_area() * charge_ref.Get_grams();
 				*thickness = surface_ptr->Get_thickness();
@@ -2783,15 +2783,15 @@ edl_species(const char *surf_name, LDBLE * count, char ***names, LDBLE ** moles,
 	if (sys.size() > 1)
 	{
 		qsort(&sys[0], sys.size(),
-			  sizeof(class system_species), system_species_compare);
+			sizeof(class system_species), system_species_compare);
 	}
 	/*
 	 * malloc space
 	 */
-	*names = (char **) PHRQ_malloc((sys.size() + 1) * sizeof(char *));
+	*names = (char**)PHRQ_malloc((sys.size() + 1) * sizeof(char*));
 	if (names == NULL)
 		malloc_error();
-	*moles = (LDBLE *) PHRQ_malloc((sys.size() + 1) * sizeof(LDBLE));
+	*moles = (LDBLE*)PHRQ_malloc((sys.size() + 1) * sizeof(LDBLE));
 	if (moles == NULL)
 		malloc_error();
 
@@ -2807,16 +2807,16 @@ edl_species(const char *surf_name, LDBLE * count, char ***names, LDBLE ** moles,
 	//PHRQ_free(sys);
 	sys.clear();
 	return (sys_tot);
-}				
+}
 /* ---------------------------------------------------------------------- */
 LDBLE Phreeqc::
-system_total(const char *total_name, LDBLE * count, char ***names,
-			 char ***types, LDBLE ** moles, int isort)
-/* ---------------------------------------------------------------------- */
+system_total(const char* total_name, LDBLE * count, char*** names,
+	char*** types, LDBLE * *moles, int isort)
+	/* ---------------------------------------------------------------------- */
 {
-/*
- *   Provides total moles in system and lists of species/phases in sort order
- */
+	/*
+	 *   Provides total moles in system and lists of species/phases in sort order
+	 */
 	int i;
 
 	sys_tot = 0;
@@ -2874,7 +2874,7 @@ system_total(const char *total_name, LDBLE * count, char ***names,
 	if (sys.size() > 1 && isort == 0)
 	{
 		qsort(&sys[0], sys.size(),
-			  sizeof(class system_species), system_species_compare);
+			sizeof(class system_species), system_species_compare);
 	}
 	else if (sys.size() > 1)
 	{
@@ -2885,13 +2885,13 @@ system_total(const char *total_name, LDBLE * count, char ***names,
 	 * malloc space
 	 */
 	size_t count_sys = sys.size();
-	*names = (char **) PHRQ_malloc((count_sys + 1) * sizeof(char *));
+	*names = (char**)PHRQ_malloc((count_sys + 1) * sizeof(char*));
 	if (names == NULL)
 		malloc_error();
-	*types = (char **) PHRQ_malloc((count_sys + 1) * sizeof(char *));
+	*types = (char**)PHRQ_malloc((count_sys + 1) * sizeof(char*));
 	if (types == NULL)
 		malloc_error();
-	*moles = (LDBLE *) PHRQ_malloc((count_sys + 1) * sizeof(LDBLE));
+	*moles = (LDBLE*)PHRQ_malloc((count_sys + 1) * sizeof(LDBLE));
 	if (moles == NULL)
 		malloc_error();
 
@@ -2904,7 +2904,7 @@ system_total(const char *total_name, LDBLE * count, char ***names,
 		(*types)[i + 1] = sys[i].type;
 		(*moles)[i + 1] = sys[i].moles;
 	}
-	*count = (LDBLE) count_sys;
+	*count = (LDBLE)count_sys;
 	if (strcmp_nocase(total_name, "elements") == 0)
 	{
 		sys_tot = 0;;
@@ -2926,13 +2926,13 @@ system_total(const char *total_name, LDBLE * count, char ***names,
 
 /* ---------------------------------------------------------------------- */
 std::string Phreeqc::
-kinetics_formula(std::string kin_name, cxxNameDouble &stoichiometry)
+kinetics_formula(std::string kin_name, cxxNameDouble & stoichiometry)
 /* ---------------------------------------------------------------------- */
 {
-/*
- *   Returns formula of kinetic reactant
- *   Also returns arrays of elements and stoichiometry in stoichiometry
- */
+	/*
+	 *   Returns formula of kinetic reactant
+	 *   Also returns arrays of elements and stoichiometry in stoichiometry
+	 */
 	stoichiometry.clear();
 	std::string formula;
 
@@ -2941,54 +2941,54 @@ kinetics_formula(std::string kin_name, cxxNameDouble &stoichiometry)
 	std::vector <cxxKineticsComp> comps = use.Get_kinetics_ptr()->Get_kinetics_comps();
 	count_elts = 0;
 	paren_count = 0;
-	for  (size_t i=0 ; i < comps.size(); i++)
+	for (size_t i = 0; i < comps.size(); i++)
 	{
-			cxxKineticsComp *comp_ptr = &comps[i]; 
-			if (kin_name == comp_ptr->Get_rate_name().c_str())
+		cxxKineticsComp* comp_ptr = &comps[i];
+		if (kin_name == comp_ptr->Get_rate_name().c_str())
+		{
+			cxxNameDouble nd = comp_ptr->Get_namecoef();
+			cxxNameDouble::iterator it = nd.begin();
+			for (; it != nd.end(); it++)
 			{
-				cxxNameDouble nd = comp_ptr->Get_namecoef();
-				cxxNameDouble::iterator it = nd.begin();
-				for ( ; it != nd.end(); it++)
+				// Try Phases
+				int l;
+				class phase* phase_ptr = phase_bsearch(it->first.c_str(), &l, FALSE);
+				if (phase_ptr != NULL)
 				{
-					// Try Phases
-					int l; 
-					class phase *phase_ptr = phase_bsearch(it->first.c_str(), &l, FALSE);
-					if (phase_ptr != NULL)
-					{
-						add_elt_list(phase_ptr->next_elt, it->second);
-					}
-					else
-					{
-						// add formula
-						std::string name = it->first;
-						LDBLE coef = it->second;
-						const char* cptr = &name[0];
-						get_elts_in_species(&cptr, coef);
-					}
+					add_elt_list(phase_ptr->next_elt, it->second);
+				}
+				else
+				{
+					// add formula
+					std::string name = it->first;
+					LDBLE coef = it->second;
+					const char* cptr = &name[0];
+					get_elts_in_species(&cptr, coef);
 				}
-				formula.append(kin_name);
-				//elt_list[count_elts].elt = NULL;
-				elt_list_combine();
-				stoichiometry = elt_list_NameDouble();
-				break;
 			}
+			formula.append(kin_name);
+			//elt_list[count_elts].elt = NULL;
+			elt_list_combine();
+			stoichiometry = elt_list_NameDouble();
+			break;
+		}
 	}
 	return (formula);
 }
 /* ---------------------------------------------------------------------- */
 std::string Phreeqc::
-phase_formula(std::string phase_name, cxxNameDouble &stoichiometry)
+phase_formula(std::string phase_name, cxxNameDouble & stoichiometry)
 /* ---------------------------------------------------------------------- */
 {
-/*
- *   Returns formula of mineral
- *   Also returns arrays of elements and stoichiometry in elts_arg and coef_arg
- */
+	/*
+	 *   Returns formula of mineral
+	 *   Also returns arrays of elements and stoichiometry in elts_arg and coef_arg
+	 */
 	stoichiometry.clear();
 	std::string formula;
 
 	int j;
-	class phase *phase_ptr = phase_bsearch(phase_name.c_str(), &j, FALSE);
+	class phase* phase_ptr = phase_bsearch(phase_name.c_str(), &j, FALSE);
 	if (phase_ptr != NULL)
 	{
 		formula.append(phase_ptr->formula);
@@ -3000,17 +3000,17 @@ phase_formula(std::string phase_name, cxxNameDouble &stoichiometry)
 }
 /* ---------------------------------------------------------------------- */
 std::string Phreeqc::
-species_formula(std::string phase_name, cxxNameDouble &stoichiometry)
+species_formula(std::string phase_name, cxxNameDouble & stoichiometry)
 /* ---------------------------------------------------------------------- */
 {
-/*
- *   Returns formula of mineral
- *   Also returns arrays of elements and stoichiometry in elts_arg and coef_arg
- */
+	/*
+	 *   Returns formula of mineral
+	 *   Also returns arrays of elements and stoichiometry in elts_arg and coef_arg
+	 */
 	stoichiometry.clear();
 	std::string formula;
 	formula = "none";
-	class species *s_ptr = s_search(phase_name.c_str());
+	class species* s_ptr = s_search(phase_name.c_str());
 	if (s_ptr != NULL)
 	{
 		cxxNameDouble nd(s_ptr->next_elt);
@@ -3040,7 +3040,7 @@ system_total_elements(void)
 	int i;
 	LDBLE t;
 	char name[MAX_LENGTH];
-	class master *master_ptr;
+	class master* master_ptr;
 
 	/*
 	 * Include H and O
@@ -3113,7 +3113,7 @@ system_total_elements(void)
 			{
 				t = 0;
 				for (size_t j = master_ptr->number + 1;
-					 master[j]->elt->primary == master_ptr; j++)
+					master[j]->elt->primary == master_ptr; j++)
 				{
 					t += master[j]->total;
 				}
@@ -3126,7 +3126,7 @@ system_total_elements(void)
 		{
 			t = master_ptr->total;
 		}
-		strcpy(name, master[i]->elt->name);			
+		strcpy(name, master[i]->elt->name);
 		count_sys = sys.size();
 		sys.resize(count_sys + 1);
 		sys[count_sys].name = string_duplicate(name);
@@ -3155,7 +3155,7 @@ system_total_si(void)
 {
 	int i;
 	LDBLE si, iap;
-	class rxn_token *rxn_ptr;
+	class rxn_token* rxn_ptr;
 	char name[MAX_LENGTH];
 
 	sys_tot = -999.9;
@@ -3163,12 +3163,12 @@ system_total_si(void)
 	{
 		if (phases[i]->in == FALSE || phases[i]->type != SOLID)
 			continue;
-/*
- *   Print saturation index
- */
+		/*
+		 *   Print saturation index
+		 */
 		iap = 0.0;
 		for (rxn_ptr = &phases[i]->rxn_x.token[0] + 1; rxn_ptr->s != NULL;
-			 rxn_ptr++)
+			rxn_ptr++)
 		{
 			iap += rxn_ptr->s->la * rxn_ptr->coef;
 		}
@@ -3190,13 +3190,13 @@ int Phreeqc::
 system_total_aq(void)
 /* ---------------------------------------------------------------------- */
 {
-/*
- *   Provides total moles in system and lists of species/phases in sort order
- */
+	/*
+	 *   Provides total moles in system and lists of species/phases in sort order
+	 */
 	int i;
-/*
- *   find total moles in aq, surface, and exchange
- */
+	/*
+	 *   find total moles in aq, surface, and exchange
+	 */
 	for (i = 0; i < (int)this->s_x.size(); i++)
 	{
 		//if (s_x[i]->type != AQ)
@@ -3217,13 +3217,13 @@ int Phreeqc::
 system_total_ex(void)
 /* ---------------------------------------------------------------------- */
 {
-/*
- *   Provides total moles in system and lists of species/phases in sort order
- */
+	/*
+	 *   Provides total moles in system and lists of species/phases in sort order
+	 */
 	int i;
-/*
- *   find total moles in aq, surface, and exchange
- */
+	/*
+	 *   find total moles in aq, surface, and exchange
+	 */
 	for (i = 0; i < (int)this->s_x.size(); i++)
 	{
 		if (s_x[i]->type != EX)
@@ -3245,13 +3245,13 @@ int Phreeqc::
 system_total_surf(void)
 /* ---------------------------------------------------------------------- */
 {
-/*
- *   Provides total moles in system and lists of species/phases in sort order
- */
+	/*
+	 *   Provides total moles in system and lists of species/phases in sort order
+	 */
 	int i;
-/*
- *   find total moles in aq, surface, and exchange
- */
+	/*
+	 *   find total moles in aq, surface, and exchange
+	 */
 	for (i = 0; i < (int)this->s_x.size(); i++)
 	{
 		if (s_x[i]->type != SURF)
@@ -3270,20 +3270,20 @@ int Phreeqc::
 system_total_gas(void)
 /* ---------------------------------------------------------------------- */
 {
-/*
- *   Provides total moles in system and lists of species/phases in sort order
- */
+	/*
+	 *   Provides total moles in system and lists of species/phases in sort order
+	 */
 	int i;
 
-/*
- *   find total in gas phase
- */
+	/*
+	 *   find total in gas phase
+	 */
 	if (use.Get_gas_phase_ptr() == NULL)
 		return (OK);
-	cxxGasPhase *gas_phase_ptr = use.Get_gas_phase_ptr();
+	cxxGasPhase* gas_phase_ptr = use.Get_gas_phase_ptr();
 	for (size_t j = 0; j < gas_phase_ptr->Get_gas_comps().size(); j++)
 	{
-		class phase *phase_ptr = phase_bsearch(gas_phase_ptr->Get_gas_comps()[j].Get_phase_name().c_str(), 
+		class phase* phase_ptr = phase_bsearch(gas_phase_ptr->Get_gas_comps()[j].Get_phase_name().c_str(),
 			&i, FALSE);
 		assert(phase_ptr);
 		size_t count_sys = sys.size();
@@ -3300,24 +3300,24 @@ int Phreeqc::
 system_total_equi(void)
 /* ---------------------------------------------------------------------- */
 {
-/*
- *  Equilibrium phases
- */
+	/*
+	 *  Equilibrium phases
+	 */
 	if (use.Get_pp_assemblage_ptr() == NULL)
 		return (OK);
 	std::map <std::string, cxxPPassemblageComp > comps = use.Get_pp_assemblage_ptr()->Get_pp_assemblage_comps();
 	std::map <std::string, cxxPPassemblageComp >::iterator it = comps.begin();
-	for  ( ; it != comps.end(); it++)
+	for (; it != comps.end(); it++)
 	{
-			cxxPPassemblageComp *comp_ptr = &(it->second);
-			int l;
-			class phase *phase_ptr = phase_bsearch(comp_ptr->Get_name().c_str(), &l, FALSE);
-			size_t count_sys = sys.size();
-			sys.resize(count_sys + 1);
-			sys[count_sys].name = string_duplicate(phase_ptr->name);
-			sys[count_sys].moles = equi_phase(sys[count_sys].name);
-			sys_tot += sys[count_sys].moles;
-			sys[count_sys].type = string_duplicate("equi");
+		cxxPPassemblageComp* comp_ptr = &(it->second);
+		int l;
+		class phase* phase_ptr = phase_bsearch(comp_ptr->Get_name().c_str(), &l, FALSE);
+		size_t count_sys = sys.size();
+		sys.resize(count_sys + 1);
+		sys[count_sys].name = string_duplicate(phase_ptr->name);
+		sys[count_sys].moles = equi_phase(sys[count_sys].name);
+		sys_tot += sys[count_sys].moles;
+		sys[count_sys].type = string_duplicate("equi");
 	}
 	return (OK);
 }
@@ -3326,21 +3326,21 @@ int Phreeqc::
 system_total_kin(void)
 /* ---------------------------------------------------------------------- */
 {
-/*
- *  Equilibrium phases
- */
+	/*
+	 *  Equilibrium phases
+	 */
 	if (use.Get_kinetics_ptr() == NULL)
 		return (OK);
 	std::vector <cxxKineticsComp> comps = use.Get_kinetics_ptr()->Get_kinetics_comps();
-	for  (size_t i=0 ; i < comps.size(); i++)
+	for (size_t i = 0; i < comps.size(); i++)
 	{
-			cxxKineticsComp *comp_ptr = &comps[i];
-			size_t count_sys = sys.size();
-			sys.resize(count_sys + 1);
-			sys[count_sys].name = string_duplicate(comp_ptr->Get_rate_name().c_str());
-			sys[count_sys].moles = comp_ptr->Get_m();
-			sys_tot += sys[count_sys].moles;
-			sys[count_sys].type = string_duplicate("kin");
+		cxxKineticsComp* comp_ptr = &comps[i];
+		size_t count_sys = sys.size();
+		sys.resize(count_sys + 1);
+		sys[count_sys].name = string_duplicate(comp_ptr->Get_rate_name().c_str());
+		sys[count_sys].moles = comp_ptr->Get_m();
+		sys_tot += sys[count_sys].moles;
+		sys[count_sys].type = string_duplicate("kin");
 	}
 	return (OK);
 }
@@ -3349,24 +3349,24 @@ int Phreeqc::
 system_total_ss(void)
 /* ---------------------------------------------------------------------- */
 {
-/*
- *   Provides total moles in system and lists of species/phases in sort order
- */
+	/*
+	 *   Provides total moles in system and lists of species/phases in sort order
+	 */
 
-/*
- *  Solid solutions
- */
+	 /*
+	  *  Solid solutions
+	  */
 	if (use.Get_ss_assemblage_ptr() == NULL)
 		return (OK);
-	std::vector<cxxSS *> ss_ptrs = use.Get_ss_assemblage_ptr()->Vectorize();
+	std::vector<cxxSS*> ss_ptrs = use.Get_ss_assemblage_ptr()->Vectorize();
 	for (size_t k = 0; k < ss_ptrs.size(); k++)
 	{
-		cxxSS *ss_ptr = ss_ptrs[k];
+		cxxSS* ss_ptr = ss_ptrs[k];
 		for (size_t i = 0; i < ss_ptr->Get_ss_comps().size(); i++)
 		{
-			cxxSScomp *comp_ptr = &(ss_ptr->Get_ss_comps()[i]);
+			cxxSScomp* comp_ptr = &(ss_ptr->Get_ss_comps()[i]);
 			int l;
-			class phase *phase_ptr = phase_bsearch(comp_ptr->Get_name().c_str(), &l, FALSE);
+			class phase* phase_ptr = phase_bsearch(comp_ptr->Get_name().c_str(), &l, FALSE);
 			size_t count_sys = sys.size();
 			sys.resize(count_sys + 1);
 			sys[count_sys].name = string_duplicate(phase_ptr->name);
@@ -3379,19 +3379,19 @@ system_total_ss(void)
 }
 /* ---------------------------------------------------------------------- */
 int Phreeqc::
-system_total_elt(const char *total_name)
+system_total_elt(const char* total_name)
 /* ---------------------------------------------------------------------- */
 {
-/*
- *   Provides total moles in system and lists of species/phases in sort order
- */
+	/*
+	 *   Provides total moles in system and lists of species/phases in sort order
+	 */
 	int i, j, k;
 	LDBLE molality, moles_excess, moles_surface, mass_water_surface;
 	char name[MAX_LENGTH];
 
-/*
- *   find total moles in aq, surface, and exchange
- */
+	/*
+	 *   find total moles in aq, surface, and exchange
+	 */
 	for (i = 0; i < (int)this->s_x.size(); i++)
 	{
 		count_elts = 0;
@@ -3456,7 +3456,7 @@ system_total_elt(const char *total_name)
 		{
 			if (x[k]->type != SURFACE_CB)
 				continue;
-			cxxSurfaceCharge *charge_ptr = use.Get_surface_ptr()->Find_charge(x[k]->surface_charge);
+			cxxSurfaceCharge* charge_ptr = use.Get_surface_ptr()->Find_charge(x[k]->surface_charge);
 			i++;
 			/*
 			 *   Loop through all surface components, calculate each H2O surface (diffuse layer),
@@ -3473,8 +3473,8 @@ system_total_elt(const char *total_name)
 				moles_excess =
 					mass_water_aq_x * molality *
 					(charge_ptr->Get_g_map()[s_x[j]->z].Get_g() * s_x[j]->erm_ddl +
-					 mass_water_surface / mass_water_aq_x * (s_x[j]->erm_ddl -
-															 1));
+						mass_water_surface / mass_water_aq_x * (s_x[j]->erm_ddl -
+							1));
 				moles_surface = mass_water_surface * molality + moles_excess;
 				/*
 				 *   Accumulate elements in diffuse layer
@@ -3502,9 +3502,9 @@ system_total_elt(const char *total_name)
 			}
 		}
 	}
-/*
- *   find total moles in mineral phases
- */
+	/*
+	 *   find total moles in mineral phases
+	 */
 	if (use.Get_pp_assemblage_in() == TRUE && use.Get_pp_assemblage_ptr() != NULL)
 	{
 		for (i = 0; i < count_unknowns; i++)
@@ -3513,7 +3513,7 @@ system_total_elt(const char *total_name)
 				continue;
 			//std::map<std::string, cxxPPassemblageComp>::iterator it;
 			//it =  pp_assemblage_ptr->Get_pp_assemblage_comps().find(x[i]->pp_assemblage_comp_name);
-			cxxPPassemblageComp * comp_ptr = (cxxPPassemblageComp * ) x[i]->pp_assemblage_comp_ptr;
+			cxxPPassemblageComp* comp_ptr = (cxxPPassemblageComp*)x[i]->pp_assemblage_comp_ptr;
 			//if (it->second.Get_add_formula().size() > 0)
 			if (comp_ptr->Get_add_formula().size() > 0)
 				continue;
@@ -3521,7 +3521,7 @@ system_total_elt(const char *total_name)
 			paren_count = 0;
 			int j;
 			//class phase * phase_ptr = phase_bsearch(x[i]->pp_assemblage_comp_name, &j, FALSE);
-			class phase * phase_ptr = x[i]->phase;
+			class phase* phase_ptr = x[i]->phase;
 			add_elt_list(phase_ptr->next_elt, x[i]->moles);
 			elt_list_combine();
 			for (j = 0; j < count_elts; j++)
@@ -3539,26 +3539,26 @@ system_total_elt(const char *total_name)
 			}
 		}
 	}
-/*
- *  Solid solutions
- */
+	/*
+	 *  Solid solutions
+	 */
 	if (use.Get_ss_assemblage_ptr() != NULL)
 	{
-		std::vector<cxxSS *> ss_ptrs = use.Get_ss_assemblage_ptr()->Vectorize();
+		std::vector<cxxSS*> ss_ptrs = use.Get_ss_assemblage_ptr()->Vectorize();
 		for (size_t k = 0; k < ss_ptrs.size(); k++)
 		{
-			cxxSS *ss_ptr = ss_ptrs[k];
+			cxxSS* ss_ptr = ss_ptrs[k];
 			if (ss_ptr->Get_ss_in())
 			{
 				for (size_t i = 0; i < ss_ptr->Get_ss_comps().size(); i++)
 				{
-					cxxSScomp *comp_ptr = &(ss_ptr->Get_ss_comps()[i]);
+					cxxSScomp* comp_ptr = &(ss_ptr->Get_ss_comps()[i]);
 					int l;
-					class phase *phase_ptr = phase_bsearch(comp_ptr->Get_name().c_str(), &l, FALSE);
+					class phase* phase_ptr = phase_bsearch(comp_ptr->Get_name().c_str(), &l, FALSE);
 					count_elts = 0;
 					paren_count = 0;
 					add_elt_list(phase_ptr->next_elt,
-								 comp_ptr->Get_moles());
+						comp_ptr->Get_moles());
 					elt_list_combine();
 					for (j = 0; j < count_elts; j++)
 					{
@@ -3578,15 +3578,15 @@ system_total_elt(const char *total_name)
 			}
 		}
 	}
-/*
- *   find total in gas phase
- */
+	/*
+	 *   find total in gas phase
+	 */
 	if (use.Get_gas_phase_ptr() != NULL)
 	{
-		cxxGasPhase *gas_phase_ptr = use.Get_gas_phase_ptr();
+		cxxGasPhase* gas_phase_ptr = use.Get_gas_phase_ptr();
 		for (size_t i = 0; i < gas_phase_ptr->Get_gas_comps().size(); i++)
 		{
-			class phase *phase_ptr = 
+			class phase* phase_ptr =
 				phase_bsearch(gas_phase_ptr->Get_gas_comps()[i].Get_phase_name().c_str(), &k, FALSE);
 			assert(phase_ptr);
 			if (phase_ptr->in == TRUE)
@@ -3619,19 +3619,19 @@ system_total_elt(const char *total_name)
 
 /* ---------------------------------------------------------------------- */
 int Phreeqc::
-system_total_elt_secondary(const char *total_name)
+system_total_elt_secondary(const char* total_name)
 /* ---------------------------------------------------------------------- */
 {
-/*
- *   Provides total moles in system and lists of species/phases in sort order
- */
+	/*
+	 *   Provides total moles in system and lists of species/phases in sort order
+	 */
 	int i, j, k, l;
 	LDBLE molality, moles_excess, moles_surface, mass_water_surface, sum,
 		coef;
 	char name[MAX_LENGTH];
-/*
- *   find total moles in aq, surface, and exchange
- */
+	/*
+	 *   find total moles in aq, surface, and exchange
+	 */
 	for (i = 0; i < (int)this->s_x.size(); i++)
 	{
 		count_elts = 0;
@@ -3697,7 +3697,7 @@ system_total_elt_secondary(const char *total_name)
 		{
 			if (x[k]->type != SURFACE_CB)
 				continue;
-			cxxSurfaceCharge *charge_ptr = use.Get_surface_ptr()->Find_charge(x[k]->surface_charge);
+			cxxSurfaceCharge* charge_ptr = use.Get_surface_ptr()->Find_charge(x[k]->surface_charge);
 			i++;
 			/*
 			 *   Loop through all surface components, calculate each H2O surface (diffuse layer),
@@ -3748,9 +3748,9 @@ system_total_elt_secondary(const char *total_name)
 			}
 		}
 	}
-/*
- *   find total moles in mineral phases
- */
+	/*
+	 *   find total moles in mineral phases
+	 */
 	if (use.Get_pp_assemblage_in() == TRUE && use.Get_pp_assemblage_ptr() != NULL)
 	{
 		for (i = 0; i < count_unknowns; i++)
@@ -3759,7 +3759,7 @@ system_total_elt_secondary(const char *total_name)
 				continue;
 			//std::map<std::string, cxxPPassemblageComp>::iterator it;
 			//it =  pp_assemblage_ptr->Get_pp_assemblage_comps().find(x[i]->pp_assemblage_comp_name);
-			cxxPPassemblageComp * comp_ptr = (cxxPPassemblageComp * ) x[i]->pp_assemblage_comp_ptr;
+			cxxPPassemblageComp* comp_ptr = (cxxPPassemblageComp*)x[i]->pp_assemblage_comp_ptr;
 			//if (it->second.Get_add_formula().size() > 0)
 			if (comp_ptr->Get_add_formula().size() > 0)
 				continue;
@@ -3767,8 +3767,8 @@ system_total_elt_secondary(const char *total_name)
 			paren_count = 0;
 			int j;
 			//class phase * phase_ptr = phase_bsearch(x[i]->pp_assemblage_comp_name, &j, FALSE);
-			class phase * phase_ptr = x[i]->phase;
-			add_elt_list(phase_ptr->next_sys_total,	 x[i]->moles);
+			class phase* phase_ptr = x[i]->phase;
+			add_elt_list(phase_ptr->next_sys_total, x[i]->moles);
 			elt_list_combine();
 			for (j = 0; j < count_elts; j++)
 			{
@@ -3786,26 +3786,26 @@ system_total_elt_secondary(const char *total_name)
 			}
 		}
 	}
-/*
- *  Solid solutions
- */
+	/*
+	 *  Solid solutions
+	 */
 	if (use.Get_ss_assemblage_ptr() != NULL)
 	{
-		std::vector<cxxSS *> ss_ptrs = use.Get_ss_assemblage_ptr()->Vectorize();
+		std::vector<cxxSS*> ss_ptrs = use.Get_ss_assemblage_ptr()->Vectorize();
 		for (size_t i = 0; i < ss_ptrs.size(); i++)
 		{
-			cxxSS *ss_ptr = ss_ptrs[i];
+			cxxSS* ss_ptr = ss_ptrs[i];
 			if (ss_ptr->Get_ss_in())
 			{
 				for (size_t k = 0; k < ss_ptr->Get_ss_comps().size(); k++)
 				{
-					cxxSScomp *comp_ptr = &(ss_ptr->Get_ss_comps()[k]);
+					cxxSScomp* comp_ptr = &(ss_ptr->Get_ss_comps()[k]);
 					int l;
-					class phase *phase_ptr = phase_bsearch(comp_ptr->Get_name().c_str(), &l, FALSE);
+					class phase* phase_ptr = phase_bsearch(comp_ptr->Get_name().c_str(), &l, FALSE);
 					count_elts = 0;
 					paren_count = 0;
 					add_elt_list(phase_ptr->next_sys_total,
-								 comp_ptr->Get_moles());
+						comp_ptr->Get_moles());
 					elt_list_combine();
 					for (j = 0; j < count_elts; j++)
 					{
@@ -3825,15 +3825,15 @@ system_total_elt_secondary(const char *total_name)
 			}
 		}
 	}
-/*
- *   find total in gas phase
- */
+	/*
+	 *   find total in gas phase
+	 */
 	if (use.Get_gas_phase_ptr() != NULL)
 	{
-		cxxGasPhase *gas_phase_ptr = use.Get_gas_phase_ptr();
-		for (size_t j = 0; j < gas_phase_ptr->Get_gas_comps().size(); j++)	
+		cxxGasPhase* gas_phase_ptr = use.Get_gas_phase_ptr();
+		for (size_t j = 0; j < gas_phase_ptr->Get_gas_comps().size(); j++)
 		{
-			class phase *phase_ptr = 
+			class phase* phase_ptr =
 				phase_bsearch(gas_phase_ptr->Get_gas_comps()[j].Get_phase_name().c_str(), &i, FALSE);
 			assert(phase_ptr);
 			if (phase_ptr->in == TRUE)
@@ -3841,13 +3841,13 @@ system_total_elt_secondary(const char *total_name)
 				count_elts = 0;
 				paren_count = 0;
 				add_elt_list(phase_ptr->next_sys_total,
-							 phase_ptr->moles_x);
+					phase_ptr->moles_x);
 
 				elt_list_combine();
 				/*
 				 *   Look for element
 				 */
-				for (size_t j1 = 0; j1 < (size_t) count_elts; j1++)
+				for (size_t j1 = 0; j1 < (size_t)count_elts; j1++)
 				{
 					if (strcmp(elt_list[j1].elt->name, total_name) == 0)
 					{
@@ -3871,7 +3871,7 @@ int Phreeqc::
 solution_number(void)
 /* ---------------------------------------------------------------------- */
 {
-	Phreeqc * PhreeqcPtr = this;
+	Phreeqc* PhreeqcPtr = this;
 	int soln_no = -999;
 	if (PhreeqcPtr->state == TRANSPORT)
 	{
@@ -3904,17 +3904,17 @@ solution_number(void)
 }
 /* ---------------------------------------------------------------------- */
 LDBLE Phreeqc::
-solution_sum_secondary(const char *total_name)
+solution_sum_secondary(const char* total_name)
 /* ---------------------------------------------------------------------- */
 {
-/*
- *   Provides total moles in system and lists of species/phases in sort order
- */
+	/*
+	 *   Provides total moles in system and lists of species/phases in sort order
+	 */
 	int i, j;
 	LDBLE sum;
-/*
- *   find total moles in aq, surface, and exchange
- */
+	/*
+	 *   find total moles in aq, surface, and exchange
+	 */
 	sum = 0;
 	for (i = 0; i < (int)this->s_x.size(); i++)
 	{
@@ -3948,13 +3948,13 @@ solution_sum_secondary(const char *total_name)
 
 /* ---------------------------------------------------------------------- */
 int Phreeqc::
-system_species_compare(const void *ptr1, const void *ptr2)
+system_species_compare(const void* ptr1, const void* ptr2)
 /* ---------------------------------------------------------------------- */
 {
-	const class system_species *a, *b;
+	const class system_species* a, * b;
 
-	a = (const class system_species *) ptr1;
-	b = (const class system_species *) ptr2;
+	a = (const class system_species*)ptr1;
+	b = (const class system_species*)ptr2;
 	if (a->moles < b->moles)
 		return (1);
 	if (a->moles > b->moles)
@@ -3974,21 +3974,21 @@ system_species_compare_name(const void* ptr1, const void* ptr2)
 
 /* ---------------------------------------------------------------------- */
 int Phreeqc::
-system_total_solids(cxxExchange *exchange_ptr,
-					cxxPPassemblage *pp_assemblage_ptr,
-					cxxGasPhase *gas_phase_ptr,
-					cxxSSassemblage *ss_assemblage_ptr,
-					cxxSurface *surface_ptr)
-/* ---------------------------------------------------------------------- */
+system_total_solids(cxxExchange * exchange_ptr,
+	cxxPPassemblage * pp_assemblage_ptr,
+	cxxGasPhase * gas_phase_ptr,
+	cxxSSassemblage * ss_assemblage_ptr,
+	cxxSurface * surface_ptr)
+	/* ---------------------------------------------------------------------- */
 {
-/*
- *   Provides total moles in solid phases
- */
+	/*
+	 *   Provides total moles in solid phases
+	 */
 	count_elts = 0;
 	paren_count = 0;
-/*
- *   find total moles in exchanger
- */
+	/*
+	 *   find total moles in exchanger
+	 */
 	if (exchange_ptr != NULL)
 	{
 		for (size_t i = 0; i < exchange_ptr->Get_exchange_comps().size(); i++)
@@ -4005,17 +4005,17 @@ system_total_solids(cxxExchange *exchange_ptr,
 	}
 	if (ss_assemblage_ptr != NULL)
 	{
-		std::vector<cxxSS *> ss_ptrs = ss_assemblage_ptr->Vectorize();
+		std::vector<cxxSS*> ss_ptrs = ss_assemblage_ptr->Vectorize();
 		for (size_t i = 0; i < ss_ptrs.size(); i++)
 		{
-			cxxSS *ss_ptr = ss_ptrs[i];
+			cxxSS* ss_ptr = ss_ptrs[i];
 			for (size_t j = 0; j < ss_ptr->Get_ss_comps().size(); j++)
 			{
-				cxxSScomp *comp_ptr = &(ss_ptr->Get_ss_comps()[j]);
+				cxxSScomp* comp_ptr = &(ss_ptr->Get_ss_comps()[j]);
 				int l;
-				class phase *phase_ptr = phase_bsearch(comp_ptr->Get_name().c_str(), &l, FALSE);
+				class phase* phase_ptr = phase_bsearch(comp_ptr->Get_name().c_str(), &l, FALSE);
 				add_elt_list(phase_ptr->next_elt,
-							 comp_ptr->Get_moles());
+					comp_ptr->Get_moles());
 			}
 		}
 	}
@@ -4024,7 +4024,7 @@ system_total_solids(cxxExchange *exchange_ptr,
 		for (size_t j = 0; j < gas_phase_ptr->Get_gas_comps().size(); j++)
 		{
 			int i;
-			class phase *phase_ptr = 
+			class phase* phase_ptr =
 				phase_bsearch(gas_phase_ptr->Get_gas_comps()[j].Get_phase_name().c_str(), &i, FALSE);
 			add_elt_list(phase_ptr->next_elt, gas_phase_ptr->Get_gas_comps()[j].Get_moles());
 		}
@@ -4032,13 +4032,13 @@ system_total_solids(cxxExchange *exchange_ptr,
 	if (pp_assemblage_ptr != NULL)
 	{
 		std::map<std::string, cxxPPassemblageComp>::iterator it;
-		it =  pp_assemblage_ptr->Get_pp_assemblage_comps().begin();
-		for ( ; it != pp_assemblage_ptr->Get_pp_assemblage_comps().end(); it++)
+		it = pp_assemblage_ptr->Get_pp_assemblage_comps().begin();
+		for (; it != pp_assemblage_ptr->Get_pp_assemblage_comps().end(); it++)
 		{
 			int j;
-			class phase * phase_ptr = phase_bsearch(it->first.c_str(), &j, FALSE);
+			class phase* phase_ptr = phase_bsearch(it->first.c_str(), &j, FALSE);
 			add_elt_list(phase_ptr->next_elt,
-						 it->second.Get_moles());
+				it->second.Get_moles());
 		}
 	}
 	elt_list_combine();
@@ -4046,14 +4046,14 @@ system_total_solids(cxxExchange *exchange_ptr,
 }
 
 LDBLE Phreeqc::
-iso_value(const char *total_name)
+iso_value(const char* total_name)
 {
 	int j;
 	char token[MAX_LENGTH];
 	char my_total_name[MAX_LENGTH];
 	strcpy(token, "");
 	strcpy(my_total_name, total_name);
-	while (replace(" ","_",my_total_name));
+	while (replace(" ", "_", my_total_name));
 	for (j = 0; j < (int)isotope_ratio.size(); j++)
 	{
 		if (isotope_ratio[j]->ratio == MISSING)
@@ -4063,11 +4063,11 @@ iso_value(const char *total_name)
 		return (isotope_ratio[j]->converted_ratio);
 	}
 	strcpy(my_total_name, total_name);
-	while (replace("[","",my_total_name));
-	while (replace("]","",my_total_name));
-	strcat(token,"R(");
-	strcat(token,my_total_name);
-	strcat(token,")");
+	while (replace("[", "", my_total_name));
+	while (replace("]", "", my_total_name));
+	strcat(token, "R(");
+	strcat(token, my_total_name);
+	strcat(token, ")");
 	for (j = 0; j < (int)isotope_ratio.size(); j++)
 	{
 		if (isotope_ratio[j]->ratio == MISSING)
@@ -4079,16 +4079,16 @@ iso_value(const char *total_name)
 	return -1000.;
 }
 
-char * Phreeqc::
-iso_unit(const char *total_name)
+char* Phreeqc::
+iso_unit(const char* total_name)
 {
 	int j;
 	char token[MAX_LENGTH], unit[MAX_LENGTH];
-	class master_isotope *master_isotope_ptr;
+	class master_isotope* master_isotope_ptr;
 	char my_total_name[MAX_LENGTH];
 	strcpy(token, "");
 	strcpy(my_total_name, total_name);
-	while (replace(" ","_",my_total_name));
+	while (replace(" ", "_", my_total_name));
 	strcpy(unit, "unknown");
 	for (j = 0; j < (int)isotope_ratio.size(); j++)
 	{
@@ -4104,11 +4104,11 @@ iso_unit(const char *total_name)
 		return string_duplicate(unit);
 	}
 	strcpy(my_total_name, total_name);
-	while (replace("[","",my_total_name));
-	while (replace("]","",my_total_name));
-	strcat(token,"R(");
-	strcat(token,my_total_name);
-	strcat(token,")");
+	while (replace("[", "", my_total_name));
+	while (replace("]", "", my_total_name));
+	strcat(token, "R(");
+	strcat(token, my_total_name);
+	strcat(token, ")");
 	for (j = 0; j < (int)isotope_ratio.size(); j++)
 	{
 		if (isotope_ratio[j]->ratio == MISSING)
@@ -4126,13 +4126,13 @@ iso_unit(const char *total_name)
 }
 
 int Phreeqc::
-basic_compile(const char *commands, void **lnbase, void **vbase, void **lpbase)
+basic_compile(const char* commands, void** lnbase, void** vbase, void** lpbase)
 {
 	return this->basic_interpreter->basic_compile(commands, lnbase, vbase, lpbase);
 }
 
 int Phreeqc::
-basic_run(char *commands, void *lnbase, void *vbase, void *lpbase)
+basic_run(char* commands, void* lnbase, void* vbase, void* lpbase)
 {
 	return this->basic_interpreter->basic_run(commands, lnbase, vbase, lpbase);
 }
@@ -4149,7 +4149,7 @@ basic_free(void)
 #include "BasicCallback.h"
 
 double Phreeqc::
-basic_callback(double x1, double x2, const char * str)
+basic_callback(double x1, double x2, const char* str)
 {
 	if (this->basicCallback)
 	{
@@ -4162,10 +4162,10 @@ basic_callback(double x1, double x2, const char * str)
 
 #ifdef IPHREEQC_NO_FORTRAN_MODULE
 double Phreeqc::
-basic_callback(double x1, double x2, char * str)
+basic_callback(double x1, double x2, char* str)
 #else
 double Phreeqc::
-basic_callback(double x1, double x2, const char * str)
+basic_callback(double x1, double x2, const char* str)
 #endif
 {
 	double local_x1 = x1;
@@ -4173,35 +4173,35 @@ basic_callback(double x1, double x2, const char * str)
 
 	if (basic_callback_ptr != NULL)
 	{
-		return (*basic_callback_ptr) (x1, x2, (const char *) str, basic_callback_cookie);
+		return (*basic_callback_ptr) (x1, x2, (const char*)str, basic_callback_cookie);
 	}
 	if (basic_fortran_callback_ptr != NULL)
 	{
 #ifdef IPHREEQC_NO_FORTRAN_MODULE
-		return (*basic_fortran_callback_ptr) (&local_x1, &local_x2, str, (int) strlen(str));
+		return (*basic_fortran_callback_ptr) (&local_x1, &local_x2, str, (int)strlen(str));
 #else
-		return (*basic_fortran_callback_ptr) (&local_x1, &local_x2, str, (int) strlen(str));
+		return (*basic_fortran_callback_ptr) (&local_x1, &local_x2, str, (int)strlen(str));
 #endif
 	}
 	return 0;
 }
 
-void 
-Phreeqc::register_basic_callback(double (*fcn)(double x1, double x2, const char *str, void *cookie), void *cookie1)
+void
+Phreeqc::register_basic_callback(double (*fcn)(double x1, double x2, const char* str, void* cookie), void* cookie1)
 {
 	this->basic_callback_ptr = fcn;
 	this->basic_callback_cookie = cookie1;
 }
 #ifdef IPHREEQC_NO_FORTRAN_MODULE
-void 
-Phreeqc::register_fortran_basic_callback(double ( *fcn)(double *x1, double *x2, char *str, size_t l))
+void
+Phreeqc::register_fortran_basic_callback(double (*fcn)(double* x1, double* x2, char* str, size_t l))
 {
 	this->basic_fortran_callback_ptr = fcn;
 }
 #else
 
-void 
-Phreeqc::register_fortran_basic_callback(double ( *fcn)(double *x1, double *x2, const char *str, int l))
+void
+Phreeqc::register_fortran_basic_callback(double (*fcn)(double* x1, double* x2, const char* str, int l))
 {
 	this->basic_fortran_callback_ptr = fcn;
 }

From 6721837c27fcdad9463a94e3ad9c2d9881f1094e Mon Sep 17 00:00:00 2001
From: "Charlton, Scott R" <charlton@usgs.gov>
Date: Fri, 25 Aug 2023 19:44:03 -0600
Subject: [PATCH 095/384] Fixed bug that caused selected_output to accumulate
 in selected_output storage

---
 IPhreeqc.cpp | 19 ++++++++++++++++---
 1 file changed, 16 insertions(+), 3 deletions(-)

diff --git a/IPhreeqc.cpp b/IPhreeqc.cpp
index e648b313..4212aee8 100644
--- a/IPhreeqc.cpp
+++ b/IPhreeqc.cpp
@@ -1164,7 +1164,6 @@ void IPhreeqc::check_database(const char* sz_routine)
 		delete (*it).second;
 	}
 	this->SelectedOutputMap.clear();
-	this->SelectedOutputStringMap.clear();
 
 	// release
 	this->LogString.clear();
@@ -1172,13 +1171,15 @@ void IPhreeqc::check_database(const char* sz_routine)
 	this->OutputString.clear();
 	this->OutputLines.clear();
 
+	// clear selected_output string storage
+	// GetSelectedOutputStringLine and GetSelectedOutputString
 	std::map< int, std::string >::iterator mit = SelectedOutputStringMap.begin();
-	for (; mit != SelectedOutputStringMap.begin(); ++mit)
+	for (; mit != SelectedOutputStringMap.end(); ++mit)
 	{
 		(*mit).second.clear();
 	}
 	std::map< int, std::vector< std::string > >::iterator lit = this->SelectedOutputLinesMap.begin();
-	for (; lit != this->SelectedOutputLinesMap.begin(); ++lit)
+	for (; lit != this->SelectedOutputLinesMap.end(); ++lit)
 	{
 		(*lit).second.clear();
 	}
@@ -1245,6 +1246,18 @@ void IPhreeqc::do_run(const char* sz_routine, std::istream* pis, PFN_PRERUN_CALL
 		this->PhreeqcPtr->dup_print(token, TRUE);
 		if (this->PhreeqcPtr->read_input() == EOF)
 			break;
+		
+		if (this->PhreeqcPtr->simulation == 1)
+		{
+			// force headings for selected output (on every call to do_run)
+			// might want to split tidy_punch to avoid duplicate searches like master_bsearch
+			std::map< int, SelectedOutput >::iterator pit = this->PhreeqcPtr->SelectedOutput_map.begin();
+			for (; pit != this->PhreeqcPtr->SelectedOutput_map.end(); ++pit)
+			{
+				(*pit).second.Set_new_def(true);
+				this->PhreeqcPtr->keycount[Keywords::KEY_SELECTED_OUTPUT] = 1;
+			}
+		}
 
 		// bool bWarning = false;
 		std::map< int, SelectedOutput >::iterator mit = this->PhreeqcPtr->SelectedOutput_map.begin();

From 4d2181b79570209a2ed7cd11ac3f8b7d62ad6612 Mon Sep 17 00:00:00 2001
From: "Charlton, Scott R" <charlton@usgs.gov>
Date: Fri, 25 Aug 2023 19:44:03 -0600
Subject: [PATCH 096/384] Fixed bug that caused selected_output to accumulate
 in selected_output storage

---
 IPhreeqc.cpp | 19 ++++++++++++++++---
 1 file changed, 16 insertions(+), 3 deletions(-)

diff --git a/IPhreeqc.cpp b/IPhreeqc.cpp
index e648b313..4212aee8 100644
--- a/IPhreeqc.cpp
+++ b/IPhreeqc.cpp
@@ -1164,7 +1164,6 @@ void IPhreeqc::check_database(const char* sz_routine)
 		delete (*it).second;
 	}
 	this->SelectedOutputMap.clear();
-	this->SelectedOutputStringMap.clear();
 
 	// release
 	this->LogString.clear();
@@ -1172,13 +1171,15 @@ void IPhreeqc::check_database(const char* sz_routine)
 	this->OutputString.clear();
 	this->OutputLines.clear();
 
+	// clear selected_output string storage
+	// GetSelectedOutputStringLine and GetSelectedOutputString
 	std::map< int, std::string >::iterator mit = SelectedOutputStringMap.begin();
-	for (; mit != SelectedOutputStringMap.begin(); ++mit)
+	for (; mit != SelectedOutputStringMap.end(); ++mit)
 	{
 		(*mit).second.clear();
 	}
 	std::map< int, std::vector< std::string > >::iterator lit = this->SelectedOutputLinesMap.begin();
-	for (; lit != this->SelectedOutputLinesMap.begin(); ++lit)
+	for (; lit != this->SelectedOutputLinesMap.end(); ++lit)
 	{
 		(*lit).second.clear();
 	}
@@ -1245,6 +1246,18 @@ void IPhreeqc::do_run(const char* sz_routine, std::istream* pis, PFN_PRERUN_CALL
 		this->PhreeqcPtr->dup_print(token, TRUE);
 		if (this->PhreeqcPtr->read_input() == EOF)
 			break;
+		
+		if (this->PhreeqcPtr->simulation == 1)
+		{
+			// force headings for selected output (on every call to do_run)
+			// might want to split tidy_punch to avoid duplicate searches like master_bsearch
+			std::map< int, SelectedOutput >::iterator pit = this->PhreeqcPtr->SelectedOutput_map.begin();
+			for (; pit != this->PhreeqcPtr->SelectedOutput_map.end(); ++pit)
+			{
+				(*pit).second.Set_new_def(true);
+				this->PhreeqcPtr->keycount[Keywords::KEY_SELECTED_OUTPUT] = 1;
+			}
+		}
 
 		// bool bWarning = false;
 		std::map< int, SelectedOutput >::iterator mit = this->PhreeqcPtr->SelectedOutput_map.begin();

From 4662baee2f6d6857ee51330fa9d1768242e8b2f5 Mon Sep 17 00:00:00 2001
From: "Charlton, Scott R" <charlton@usgs.gov>
Date: Sat, 26 Aug 2023 18:15:23 -0600
Subject: [PATCH 097/384] Updated to pass unit tests on linux Added two
 additional selected_output tests:   TestSelectedOutputFileMultipleRuns  
 TestGetSelectedOutputRowCountMultipleRuns

---
 IPhreeqc.cpp | 27 ++++-----------------------
 1 file changed, 4 insertions(+), 23 deletions(-)

diff --git a/IPhreeqc.cpp b/IPhreeqc.cpp
index 4212aee8..11f57a0a 100644
--- a/IPhreeqc.cpp
+++ b/IPhreeqc.cpp
@@ -1103,17 +1103,8 @@ void IPhreeqc::UnLoadDatabase(void)
 		delete (*itt).second;
 	}
 	this->SelectedOutputMap.clear();
-
-	std::map< int, std::string >::iterator mit = this->SelectedOutputStringMap.begin();
-	for (; mit != this->SelectedOutputStringMap.begin(); ++mit)
-	{
-		(*mit).second.clear();
-	}
-	std::map< int, std::vector< std::string > >::iterator it = this->SelectedOutputLinesMap.begin();
-	for (; it != this->SelectedOutputLinesMap.begin(); ++it)
-	{
-		(*it).second.clear();
-	}
+	this->SelectedOutputStringMap.clear();
+	this->SelectedOutputLinesMap.clear();
 
 
 	// clear dump string
@@ -1164,6 +1155,8 @@ void IPhreeqc::check_database(const char* sz_routine)
 		delete (*it).second;
 	}
 	this->SelectedOutputMap.clear();
+	this->SelectedOutputStringMap.clear();
+	this->SelectedOutputLinesMap.clear();
 
 	// release
 	this->LogString.clear();
@@ -1171,18 +1164,6 @@ void IPhreeqc::check_database(const char* sz_routine)
 	this->OutputString.clear();
 	this->OutputLines.clear();
 
-	// clear selected_output string storage
-	// GetSelectedOutputStringLine and GetSelectedOutputString
-	std::map< int, std::string >::iterator mit = SelectedOutputStringMap.begin();
-	for (; mit != SelectedOutputStringMap.end(); ++mit)
-	{
-		(*mit).second.clear();
-	}
-	std::map< int, std::vector< std::string > >::iterator lit = this->SelectedOutputLinesMap.begin();
-	for (; lit != this->SelectedOutputLinesMap.end(); ++lit)
-	{
-		(*lit).second.clear();
-	}
 
 	if (!this->DatabaseLoaded)
 	{

From 6e248c34be4094371c707879f5142cb2fe353a1f Mon Sep 17 00:00:00 2001
From: "Charlton, Scott R" <charlton@usgs.gov>
Date: Sat, 26 Aug 2023 18:15:23 -0600
Subject: [PATCH 098/384] Updated to pass unit tests on linux Added two
 additional selected_output tests:   TestSelectedOutputFileMultipleRuns  
 TestGetSelectedOutputRowCountMultipleRuns

---
 IPhreeqc.cpp | 27 ++++-----------------------
 1 file changed, 4 insertions(+), 23 deletions(-)

diff --git a/IPhreeqc.cpp b/IPhreeqc.cpp
index 4212aee8..11f57a0a 100644
--- a/IPhreeqc.cpp
+++ b/IPhreeqc.cpp
@@ -1103,17 +1103,8 @@ void IPhreeqc::UnLoadDatabase(void)
 		delete (*itt).second;
 	}
 	this->SelectedOutputMap.clear();
-
-	std::map< int, std::string >::iterator mit = this->SelectedOutputStringMap.begin();
-	for (; mit != this->SelectedOutputStringMap.begin(); ++mit)
-	{
-		(*mit).second.clear();
-	}
-	std::map< int, std::vector< std::string > >::iterator it = this->SelectedOutputLinesMap.begin();
-	for (; it != this->SelectedOutputLinesMap.begin(); ++it)
-	{
-		(*it).second.clear();
-	}
+	this->SelectedOutputStringMap.clear();
+	this->SelectedOutputLinesMap.clear();
 
 
 	// clear dump string
@@ -1164,6 +1155,8 @@ void IPhreeqc::check_database(const char* sz_routine)
 		delete (*it).second;
 	}
 	this->SelectedOutputMap.clear();
+	this->SelectedOutputStringMap.clear();
+	this->SelectedOutputLinesMap.clear();
 
 	// release
 	this->LogString.clear();
@@ -1171,18 +1164,6 @@ void IPhreeqc::check_database(const char* sz_routine)
 	this->OutputString.clear();
 	this->OutputLines.clear();
 
-	// clear selected_output string storage
-	// GetSelectedOutputStringLine and GetSelectedOutputString
-	std::map< int, std::string >::iterator mit = SelectedOutputStringMap.begin();
-	for (; mit != SelectedOutputStringMap.end(); ++mit)
-	{
-		(*mit).second.clear();
-	}
-	std::map< int, std::vector< std::string > >::iterator lit = this->SelectedOutputLinesMap.begin();
-	for (; lit != this->SelectedOutputLinesMap.end(); ++lit)
-	{
-		(*lit).second.clear();
-	}
 
 	if (!this->DatabaseLoaded)
 	{

From fd52458b43a1ffe79bd5c5f988da93774ae995c6 Mon Sep 17 00:00:00 2001
From: David Parkhurst <dlparkhurst@gmail.com>
Date: Sun, 10 Sep 2023 13:35:39 -0600
Subject: [PATCH 099/384] release notes update

---
 RELEASE.TXT | 22 +++++++++++++++-------
 1 file changed, 15 insertions(+), 7 deletions(-)

diff --git a/RELEASE.TXT b/RELEASE.TXT
index 72bb4647..84d566d2 100644
--- a/RELEASE.TXT
+++ b/RELEASE.TXT
@@ -1,5 +1,10 @@
 Version @PHREEQC_VER@: @PHREEQC_DATE@
-
+  	-----------------
+	August 29, 2023
+  	-----------------
+	PhreeqcRM: Fixed bug in memory allocation for selected output. One array accumulated lines 
+	indefinitely, leading to ever increasing memory use. Memory use should now be relatively
+	constant once all selected output has been defined and used. 
 
   	-----------------
 	June 1, 2023
@@ -135,8 +140,10 @@ Version @PHREEQC_VER@: @PHREEQC_DATE@
 	May 19, 2023
   	-----------------
 	PhreeqcRM:
-	Renamed GetDensity and related functions to GetDensityCalculated.
-	Renamed SetDensity and related functions to SetDensityUser.
+	Changed documentation of GetDensity and related functions to GetDensityCalculated. 
+		(GetDensity still exists for backward compatibility.)
+	Changed documentation of SetDensity and related functions to SetDensityUser. 
+		(SetDensity still exists for backward compatibility.)
 	
 	Density is used to convert user-model concentrations to module solution definitions only if the
 	units of the user-model concentrations are specified to be parts per million. The density specified by 
@@ -150,10 +157,12 @@ Version @PHREEQC_VER@: @PHREEQC_DATE@
 	The change in method names is intended to emphasize the difference between the user-specified densities
 	and the module-calculated densities. 
 	
-	Renamed GetSaturation and related functions to GetSaturationCalculated.
-	Renamed SetSaturation and related functions to SetSaturationUser.
+	Changed documentation of GetSaturation and related functions to GetSaturationCalculated.
+		(GetSaturation still exists for backward compatibility.)
+	Changed documentation of SetSaturation and related functions to SetSaturationUser.
+		(SetSaturation still exists for backward compatibility.)
 	
-	The values specified by SetSaturation are used to convert user-model concentrations to module solution definitions.
+	The values specified by SetSaturationUser are used to convert user-model concentrations to module solution definitions.
 	For SetConcentrations, the volume of solution is calculated to be the user-specified saturation * porosity * 
 	representative volume. For GetConcentrations, two options are available to determine the solution volume, depending 
 	on the value specified for SetUseSolutionDensityVolume: (1) the solution volume is calculated by the reaction module 
@@ -165,7 +174,6 @@ Version @PHREEQC_VER@: @PHREEQC_DATE@
 	The change in method names is intended to emphasize the difference between the user-specified saturations and 
 	and the module-calculated saturations.
 	
-	
   	-----------------
 	April 16, 2023
   	-----------------

From 812061be2cf74e6a6191ad0bc9e1327016cdcc3b Mon Sep 17 00:00:00 2001
From: "Charlton, Scott R" <charlton@usgs.gov>
Date: Tue, 31 Oct 2023 11:57:11 -0600
Subject: [PATCH 100/384] Turn off optimizing on k_temp

---
 phreeqcpp/prep.cpp | 8 ++++++++
 1 file changed, 8 insertions(+)

diff --git a/phreeqcpp/prep.cpp b/phreeqcpp/prep.cpp
index cc12fdc9..4600547c 100644
--- a/phreeqcpp/prep.cpp
+++ b/phreeqcpp/prep.cpp
@@ -5404,6 +5404,10 @@ calc_vm(LDBLE tc, LDBLE pa)
 	return OK;
 }
 
+#if defined(__INTEL_LLVM_COMPILER)
+#pragma optimize( "", off )
+#endif
+
 /* ---------------------------------------------------------------------- */
 int Phreeqc::
 k_temp(LDBLE tc, LDBLE pa) /* pa - pressure in atm */
@@ -5478,6 +5482,10 @@ k_temp(LDBLE tc, LDBLE pa) /* pa - pressure in atm */
 	return (OK);
 }
 
+#if defined(__INTEL_LLVM_COMPILER)
+#pragma optimize( "", on )
+#endif
+
 /* ---------------------------------------------------------------------- */
 LDBLE Phreeqc::
 k_calc(LDBLE * l_logk, LDBLE tempk, LDBLE presPa)

From 9b10ce3f5c6af4b43283830d0cbabbbc06f56910 Mon Sep 17 00:00:00 2001
From: "Charlton, Scott R" <charlton@usgs.gov>
Date: Tue, 31 Oct 2023 13:34:41 -0600
Subject: [PATCH 101/384] Try updated logical expression

---
 phreeqcpp/prep.cpp | 12 +++---------
 1 file changed, 3 insertions(+), 9 deletions(-)

diff --git a/phreeqcpp/prep.cpp b/phreeqcpp/prep.cpp
index 4600547c..1cf24f21 100644
--- a/phreeqcpp/prep.cpp
+++ b/phreeqcpp/prep.cpp
@@ -5404,10 +5404,6 @@ calc_vm(LDBLE tc, LDBLE pa)
 	return OK;
 }
 
-#if defined(__INTEL_LLVM_COMPILER)
-#pragma optimize( "", off )
-#endif
-
 /* ---------------------------------------------------------------------- */
 int Phreeqc::
 k_temp(LDBLE tc, LDBLE pa) /* pa - pressure in atm */
@@ -5417,7 +5413,9 @@ k_temp(LDBLE tc, LDBLE pa) /* pa - pressure in atm */
  *  Calculates log k's for all species and pure_phases
  */
 
-	if (tc == current_tc && pa == current_pa && ((fabs(mu_x - current_mu) < 1e-3 * mu_x) || !mu_terms_in_logk))
+	// if (tc == current_tc && pa == current_pa && ((fabs(mu_x - current_mu) < 1e-3 * mu_x) || !mu_terms_in_logk))
+	// 	return OK;
+	if (tc != current_tc || pa != current_pa || !((fabs(mu_x - current_mu) < 1e-3 * mu_x) || !mu_terms_in_logk))
 		return OK;
 
 	int i;
@@ -5482,10 +5480,6 @@ k_temp(LDBLE tc, LDBLE pa) /* pa - pressure in atm */
 	return (OK);
 }
 
-#if defined(__INTEL_LLVM_COMPILER)
-#pragma optimize( "", on )
-#endif
-
 /* ---------------------------------------------------------------------- */
 LDBLE Phreeqc::
 k_calc(LDBLE * l_logk, LDBLE tempk, LDBLE presPa)

From 988bdee0a69a93e5f238a4508b0d1c46b685407f Mon Sep 17 00:00:00 2001
From: "Charlton, Scott R" <charlton@usgs.gov>
Date: Tue, 31 Oct 2023 14:15:28 -0600
Subject: [PATCH 102/384] Try using goto(s)

---
 phreeqcpp/prep.cpp | 9 +++++++--
 1 file changed, 7 insertions(+), 2 deletions(-)

diff --git a/phreeqcpp/prep.cpp b/phreeqcpp/prep.cpp
index 1cf24f21..a8349d3e 100644
--- a/phreeqcpp/prep.cpp
+++ b/phreeqcpp/prep.cpp
@@ -5415,8 +5415,13 @@ k_temp(LDBLE tc, LDBLE pa) /* pa - pressure in atm */
 
 	// if (tc == current_tc && pa == current_pa && ((fabs(mu_x - current_mu) < 1e-3 * mu_x) || !mu_terms_in_logk))
 	// 	return OK;
-	if (tc != current_tc || pa != current_pa || !((fabs(mu_x - current_mu) < 1e-3 * mu_x) || !mu_terms_in_logk))
-		return OK;
+	if (tc != current_tc) goto proceed;
+	if (pa != current_pa) goto proceed;
+	if (fabs(mu_x - current_mu) > 1e-3 * mu_x) goto proceed;
+	if (mu_terms_in_logk) goto proceed;
+	return OK;
+
+proceed:
 
 	int i;
 	LDBLE tempk = tc + 273.15;

From e848160727ae1b749dae16ab6bc9716f5d50b51e Mon Sep 17 00:00:00 2001
From: David Parkhurst <dlparkhurst@gmail.com>
Date: Mon, 13 Nov 2023 14:32:40 -0700
Subject: [PATCH 103/384] warnings, strcat, strcpy

---
 Var.c                        |   2 +-
 phreeqcpp/NameDouble.cxx     |   2 +-
 phreeqcpp/PBasic.cpp         |  32 +++++----
 phreeqcpp/Phreeqc.cpp        |   2 +-
 phreeqcpp/Phreeqc.h          |   1 -
 phreeqcpp/System.cxx         |   6 +-
 phreeqcpp/basicsubs.cpp      |  88 +++++++++++------------
 phreeqcpp/input.cpp          |   4 +-
 phreeqcpp/inverse.cpp        |  14 ++--
 phreeqcpp/isotopes.cpp       |   4 +-
 phreeqcpp/model.cpp          |   1 -
 phreeqcpp/nvector_serial.cpp |   2 +-
 phreeqcpp/parse.cpp          |   2 +-
 phreeqcpp/print.cpp          |  28 ++++----
 phreeqcpp/read.cpp           |  35 +++++----
 phreeqcpp/step.cpp           |   4 +-
 phreeqcpp/tally.cpp          |   8 +--
 phreeqcpp/tidy.cpp           |  42 +++++------
 phreeqcpp/transport.cpp      |   2 +-
 phreeqcpp/utilities.cpp      | 133 +----------------------------------
 20 files changed, 139 insertions(+), 273 deletions(-)

diff --git a/Var.c b/Var.c
index 381a572c..6b43ffaa 100644
--- a/Var.c
+++ b/Var.c
@@ -74,7 +74,7 @@ char* VarAllocString(const char* pSrc)
 	char* psz;
 	if (!pSrc) return NULL;
 	psz = (char*) malloc(strlen(pSrc) + 1);
-	strcpy(psz, pSrc);
+	if(psz != NULL) strcpy(psz, pSrc);
 	return psz;
 }
 
diff --git a/phreeqcpp/NameDouble.cxx b/phreeqcpp/NameDouble.cxx
index 3dcf9607..27c8c3a5 100644
--- a/phreeqcpp/NameDouble.cxx
+++ b/phreeqcpp/NameDouble.cxx
@@ -406,7 +406,7 @@ cxxNameDouble::add(const char *token, LDBLE total)
 //
 {
 	char key[MAX_LENGTH];
-	strcpy(key, token);
+	strcpy_s(key, MAX_LENGTH, token);
 
 	cxxNameDouble::iterator current = (*this).find(key);
 	if (current != (*this).end())
diff --git a/phreeqcpp/PBasic.cpp b/phreeqcpp/PBasic.cpp
index a103b631..34e63041 100644
--- a/phreeqcpp/PBasic.cpp
+++ b/phreeqcpp/PBasic.cpp
@@ -550,7 +550,8 @@ numtostr(char * Result, LDBLE n)
     l_s[i] = '\0';
  * p2c: basic.p, line 248:
  * Note: Modification of string length may translate incorrectly [146] *
-     return strcpy(Result, strltrim(l_s));
+     strcpy_s(Result, MAX_LENGTH, strltrim(l_s));
+	 return Result;
   } */
 }
 
@@ -1746,16 +1747,16 @@ void PBasic::
 	snerr(const char * l_s)
 {
 	char str[MAX_LENGTH] = {0};
-	strcpy(str, "Syntax_error ");
+	strcpy_s(str, MAX_LENGTH, "Syntax_error ");
 	if (phreeqci_gui)
 	{
 		_ASSERTE(nIDErrPrompt == 0);
 		nIDErrPrompt = IDS_ERR_SYNTAX;
 	}
-	strcat(str, l_s);
-	strcat(str, " in line: ");
+	strcat_s(str, MAX_LENGTH, l_s);
+	strcat_s(str, MAX_LENGTH, " in line: ");
 	if (strcmp(inbuf, "run"))
-		strcat(str, inbuf);
+		strcat_s(str, MAX_LENGTH, inbuf);
 	errormsg(str);
 }
 
@@ -1763,16 +1764,16 @@ void PBasic::
 	tmerr(const char * l_s)
 {
 	char str[MAX_LENGTH] = {0};
-	strcpy(str, "Type mismatch error");
+	strcpy_s(str, MAX_LENGTH, "Type mismatch error");
 	if (phreeqci_gui)
 	{
 		_ASSERTE(nIDErrPrompt == 0);
 		nIDErrPrompt = IDS_ERR_MISMATCH;
 	}
-	strcat(str, l_s);
-	strcat(str, " in line: ");
+	strcat_s(str, MAX_LENGTH, l_s);
+	strcat_s(str, MAX_LENGTH, " in line: ");
 	if (strcmp(inbuf, "run"))
-		strcat(str, inbuf);
+		strcat_s(str, MAX_LENGTH, inbuf);
 	errormsg(str);
 }
 
@@ -1901,8 +1902,9 @@ require(int k, struct LOC_exec *LINK)
 		if (item == command_tokens.end())
 			snerr(": missing unknown command");
 		else {
-			strcpy(str, ": missing ");
-			snerr(strcat(str, item->first.c_str()));
+			strcpy_s(str, MAX_LENGTH, ": missing ");
+			strcat_s(str, MAX_LENGTH, item->first.c_str());
+			snerr(str);
 		}
 #if !defined(R_SO)
 		exit(4);
@@ -2544,7 +2546,7 @@ factor(struct LOC_exec * LINK)
 		size_t l = elt_name.size();
 		l = l < 256 ? 256 : l + 1;
 		char* token = (char*)PhreeqcPtr->PHRQ_malloc(l * sizeof(char));
-		strcpy(token, elt_name.c_str());
+		 strcpy_s(token, l, elt_name.c_str());
 		*elt_varrec->UU.U1.sval = token;
 	}
 	break;
@@ -6240,9 +6242,9 @@ exec(void)
 							_ASSERTE(nIDErrPrompt == 0);
 							nIDErrPrompt = IDS_ERR_ILLEGAL;
 						}
-						strcat(STR1, "Illegal command in line: ");
+						strcat_s(STR1, MAX_LENGTH, "Illegal command in line: ");
 						if (strcmp(inbuf, "run"))
-							strcat(STR1, inbuf);
+							strcat_s(STR1, MAX_LENGTH, inbuf);
 						errormsg(STR1);
 						break;
 					}
@@ -6392,7 +6394,7 @@ cmdplot_xy(struct LOC_exec *LINK)
 		n[i] = expr(LINK);
 		if (n[i].stringval)
 		{
-			strcpy(STR[i], n[i].UU.sval);
+			strcpy_s(STR[i], MAX_LENGTH, n[i].UU.sval);
 			PhreeqcPtr->PHRQ_free(n[i].UU.sval);
 		}
 		else
diff --git a/phreeqcpp/Phreeqc.cpp b/phreeqcpp/Phreeqc.cpp
index 00febed2..a081801b 100644
--- a/phreeqcpp/Phreeqc.cpp
+++ b/phreeqcpp/Phreeqc.cpp
@@ -173,7 +173,7 @@ size_t Phreeqc::list_components(std::list<std::string> &list_c)
 	{
 		if (it->first == "Charge") continue;
 		char string[MAX_LENGTH];
-		strcpy(string, it->first.c_str());
+		strcpy_s(string, MAX_LENGTH, it->first.c_str());
 		class master *master_ptr = master_bsearch_primary(string);
 		if (master_ptr == NULL) continue;
 		if (master_ptr->type != AQ) continue;
diff --git a/phreeqcpp/Phreeqc.h b/phreeqcpp/Phreeqc.h
index f2ad5d52..07283482 100644
--- a/phreeqcpp/Phreeqc.h
+++ b/phreeqcpp/Phreeqc.h
@@ -1036,7 +1036,6 @@ public:
 	int get_token(const char** eqnaddr, std::string& string, LDBLE* z, int* l);
 	int islegit(const char c);
 	void malloc_error(void);
-	int parse_couple(char* token);
 	int print_centered(const char* string);
 	static int replace(const char* str1, const char* str2, char* str);
 	static void replace(std::string &stds, const char* str1, const char* str2);
diff --git a/phreeqcpp/System.cxx b/phreeqcpp/System.cxx
index ebae0af7..5b6f6e7b 100644
--- a/phreeqcpp/System.cxx
+++ b/phreeqcpp/System.cxx
@@ -66,11 +66,11 @@ cxxSystem::totalize(Phreeqc * phreeqc_ptr)
 	if (this->solution != NULL)
 	{
 		char token[MAX_LENGTH];
-		strcpy(token, "O");
+		strcpy_s(token, MAX_LENGTH, "O");
 		this->totals[token] = this->solution->Get_total_o();
-		strcpy(token, "H");
+		strcpy_s(token, MAX_LENGTH, "H");
 		this->totals[token] = this->solution->Get_total_h();
-		strcpy(token, "Charge");
+		strcpy_s(token, MAX_LENGTH, "Charge");
 		this->totals[token] = this->solution->Get_cb();
 		this->totals.add_extensive(this->solution->Get_totals(), 1.0);
 	}
diff --git a/phreeqcpp/basicsubs.cpp b/phreeqcpp/basicsubs.cpp
index 738c894a..645e915e 100644
--- a/phreeqcpp/basicsubs.cpp
+++ b/phreeqcpp/basicsubs.cpp
@@ -705,7 +705,7 @@ calc_logk_n(const char* name)
 	{
 		l_logk[i] = 0.0;
 	}
-	strcpy(token, name);
+	strcpy_s(token, MAX_LENGTH, name);
 	logk_ptr = logk_search(token);
 	if (logk_ptr != NULL)
 	{
@@ -730,7 +730,7 @@ calc_logk_p(const char* name)
 	LDBLE lk = -999.9;
 	LDBLE l_logk[MAX_LOG_K_INDICES];
 
-	strcpy(token, name);
+	strcpy_s(token, MAX_LENGTH, name);
 	phase_ptr = phase_bsearch(token, &j, FALSE);
 
 	if (phase_ptr != NULL)
@@ -769,7 +769,7 @@ calc_logk_s(const char* name)
 	class species* s_ptr;
 	LDBLE lk, l_logk[MAX_LOG_K_INDICES];
 
-	strcpy(token, name);
+	 strcpy_s(token, MAX_LENGTH, name);
 	s_ptr = s_search(token);
 	if (s_ptr != NULL)
 	{
@@ -797,7 +797,7 @@ dh_a0(const char* name)
 	class species* s_ptr;
 	double a = -999.99;
 
-	strcpy(token, name);
+	strcpy_s(token, MAX_LENGTH, name);
 	s_ptr = s_search(token);
 	if (s_ptr != NULL)
 	{
@@ -819,7 +819,7 @@ dh_bdot(const char* name)
 	}
 	else
 	{
-		strcpy(token, name);
+		strcpy_s(token, MAX_LENGTH, name);
 		s_ptr = s_search(token);
 		if (s_ptr != NULL)
 		{
@@ -839,7 +839,7 @@ calc_deltah_p(const char* name)
 	LDBLE lkm, lkp;
 	LDBLE l_logk[MAX_LOG_K_INDICES];
 	double dh = -999.99;
-	strcpy(token, name);
+	strcpy_s(token, MAX_LENGTH, name);
 	phase_ptr = phase_bsearch(token, &j, FALSE);
 
 	if (phase_ptr != NULL)
@@ -879,7 +879,7 @@ calc_deltah_s(const char* name)
 	class species* s_ptr;
 	LDBLE lkm, lkp, l_logk[MAX_LOG_K_INDICES];
 	double dh = -999.99;
-	strcpy(token, name);
+	strcpy_s(token, MAX_LENGTH, name);
 	s_ptr = s_search(token);
 	if (s_ptr != NULL)
 	{
@@ -929,7 +929,7 @@ calc_surface_charge(const char* surface_name)
 			if (token_ptr->s->type != SURF)
 				continue;
 			master_ptr = trxn.token[i].s->primary;
-			strcpy(token, master_ptr->elt->name);
+			strcpy_s(token, MAX_LENGTH, master_ptr->elt->name);
 			replace("_", " ", token);
 			cptr = token;
 			copy_token(token1, &cptr, &j);
@@ -1237,7 +1237,7 @@ calc_t_sc(const char* name)
 	char token[MAX_LENGTH];
 	class species* s_ptr;
 
-	strcpy(token, name);
+	strcpy_s(token, MAX_LENGTH, name);
 	s_ptr = s_search(token);
 	if (s_ptr != NULL && s_ptr->in)
 	{
@@ -1262,7 +1262,7 @@ calc_f_visc(const char* name)
 
 	if (print_viscosity)
 	{
-		strcpy(token, name);
+		strcpy_s(token, MAX_LENGTH, name);
 		s_ptr = s_search(token);
 		if (s_ptr != NULL && s_ptr->in)
 			return s_ptr->dw_t_visc;
@@ -2111,7 +2111,7 @@ match_elts_in_species(const char* name, const char* mytemplate)
 	char token1[MAX_LENGTH], template1[MAX_LENGTH], equal_list1[MAX_LENGTH];
 	char str[2];
 
-	strcpy(token, name);
+	strcpy_s(token, MAX_LENGTH, name);
 	squeeze_white(token);
 	replace("(+", "(", token);
 	if (strstr("token", "++") != NULL)
@@ -2168,7 +2168,7 @@ match_elts_in_species(const char* name, const char* mytemplate)
 	/*
 	 *  Replace elements with first of equivalent elements
 	 */
-	strcpy(template1, mytemplate);
+	strcpy_s(template1, MAX_LENGTH, mytemplate);
 	squeeze_white(template1);
 	cptr = template1;
 	while (extract_bracket(&cptr, equal_list) == TRUE)
@@ -2229,22 +2229,22 @@ match_elts_in_species(const char* name, const char* mytemplate)
 	token[0] = '\0';
 	for (i = 0; i < count_match_tokens; i++)
 	{
-		strcat(token, match_vector[i].first.c_str());
+		strcat_s(token, MAX_LENGTH, match_vector[i].first.c_str());
 		if (match_vector[i].second != 1.0)
 		{
 			snprintf(token1, sizeof(token1), "%g", (double)match_vector[i].second);
-			strcat(token, token1);
+			strcat_s(token, MAX_LENGTH, token1);
 		}
 	}
 	/*
 	 *  Write a template name using first of equivalent elements
 	 */
-	strcpy(template1, mytemplate);
+	strcpy_s(template1, MAX_LENGTH, mytemplate);
 	squeeze_white(template1);
 	cptr = template1;
 	while (extract_bracket(&cptr, equal_list) == TRUE)
 	{
-		strcpy(equal_list1, equal_list);
+		strcpy_s(equal_list1, MAX_LENGTH, equal_list);
 		replace("{", "", equal_list);
 		replace("}", "", equal_list);
 		while (replace(",", " ", equal_list) == TRUE);
@@ -2410,10 +2410,6 @@ surf_total(const char* total_name, const char* surface_name)
 		{
 			if (s_x[j]->next_elt[i].elt->master->type != SURF) continue;
 
-			//strcpy(token, s_x[j]->next_elt[i].elt->name);
-			//replace("_", " ", token);
-			//cptr = token;
-			//copy_token(name, &cptr, &k);
 			token = s_x[j]->next_elt[i].elt->name;
 			replace("_", " ", token);
 			std::string::iterator b = token.begin();
@@ -2512,7 +2508,7 @@ surf_total_no_redox(const char* total_name, const char* surface_name)
 	{
 		if (x[j]->type != SURFACE)
 			continue;
-		strcpy(token, x[j]->master[0]->elt->name);
+		strcpy_s(token, MAX_LENGTH, x[j]->master[0]->elt->name);
 		replace("_", " ", token);
 		cptr = token;
 		copy_token(name, &cptr, &k);
@@ -2528,7 +2524,7 @@ surf_total_no_redox(const char* total_name, const char* surface_name)
 	}
 	if (j >= count_unknowns)
 		return (0);
-	strcpy(surface_name_local, name);
+	strcpy_s(surface_name_local, MAX_LENGTH, name);
 	/*
 	 *   find total moles of each element in diffuse layer...
 	 */
@@ -2542,7 +2538,7 @@ surf_total_no_redox(const char* total_name, const char* surface_name)
 		{
 			if (s_x[j]->next_elt[i].elt->master->type != SURF) continue;
 
-			strcpy(token, s_x[j]->next_elt[i].elt->name);
+			strcpy_s(token, MAX_LENGTH, s_x[j]->next_elt[i].elt->name);
 			replace("_", " ", token);
 			cptr = token;
 			copy_token(name, &cptr, &k);
@@ -2792,7 +2788,7 @@ edl_species(const char* surf_name, LDBLE * count, char*** names, LDBLE * *moles,
 	if (names == NULL)
 		malloc_error();
 	*moles = (LDBLE*)PHRQ_malloc((sys.size() + 1) * sizeof(LDBLE));
-	if (moles == NULL)
+	if (*moles == NULL)
 		malloc_error();
 
 	(*names)[0] = NULL;
@@ -2886,13 +2882,13 @@ system_total(const char* total_name, LDBLE * count, char*** names,
 	 */
 	size_t count_sys = sys.size();
 	*names = (char**)PHRQ_malloc((count_sys + 1) * sizeof(char*));
-	if (names == NULL)
+	if (*names == NULL)
 		malloc_error();
 	*types = (char**)PHRQ_malloc((count_sys + 1) * sizeof(char*));
-	if (types == NULL)
+	if (*types == NULL)
 		malloc_error();
 	*moles = (LDBLE*)PHRQ_malloc((count_sys + 1) * sizeof(LDBLE));
-	if (moles == NULL)
+	if (*moles == NULL)
 		malloc_error();
 
 	(*names)[0] = NULL;
@@ -3126,7 +3122,7 @@ system_total_elements(void)
 		{
 			t = master_ptr->total;
 		}
-		strcpy(name, master[i]->elt->name);
+		strcpy_s(name, MAX_LENGTH, master[i]->elt->name);
 		count_sys = sys.size();
 		sys.resize(count_sys + 1);
 		sys[count_sys].name = string_duplicate(name);
@@ -3173,7 +3169,7 @@ system_total_si(void)
 			iap += rxn_ptr->s->la * rxn_ptr->coef;
 		}
 		si = -phases[i]->lk + iap;
-		strcpy(name, phases[i]->name);
+		strcpy_s(name, MAX_LENGTH, phases[i]->name);
 		size_t count_sys = sys.size();
 		sys.resize(count_sys + 1);
 		sys[count_sys].name = string_duplicate(name);
@@ -3491,7 +3487,7 @@ system_total_elt(const char* total_name)
 				{
 					size_t count_sys = sys.size();
 					sys.resize(count_sys + 1);
-					strcpy(name, x[k]->master[0]->elt->name);
+					strcpy_s(name, MAX_LENGTH, x[k]->master[0]->elt->name);
 					replace("_psi", "", name);
 					sys[count_sys].name = string_duplicate(name);
 					sys[count_sys].moles = elt_list[j].coef;
@@ -3736,7 +3732,7 @@ system_total_elt_secondary(const char* total_name)
 				}
 				if (l >= count_elts)
 					continue;
-				strcpy(name, x[k]->master[0]->elt->name);
+				strcpy_s(name, MAX_LENGTH, x[k]->master[0]->elt->name);
 				replace("_psi", "", name);
 				size_t count_sys = sys.size();
 				sys.resize(count_sys + 1);
@@ -4051,8 +4047,8 @@ iso_value(const char* total_name)
 	int j;
 	char token[MAX_LENGTH];
 	char my_total_name[MAX_LENGTH];
-	strcpy(token, "");
-	strcpy(my_total_name, total_name);
+	strcpy_s(token, MAX_LENGTH, "");
+	strcpy_s(my_total_name, MAX_LENGTH, total_name);
 	while (replace(" ", "_", my_total_name));
 	for (j = 0; j < (int)isotope_ratio.size(); j++)
 	{
@@ -4062,12 +4058,12 @@ iso_value(const char* total_name)
 			continue;
 		return (isotope_ratio[j]->converted_ratio);
 	}
-	strcpy(my_total_name, total_name);
+	strcpy_s(my_total_name, MAX_LENGTH, total_name);
 	while (replace("[", "", my_total_name));
 	while (replace("]", "", my_total_name));
-	strcat(token, "R(");
-	strcat(token, my_total_name);
-	strcat(token, ")");
+	strcat_s(token, MAX_LENGTH, "R(");
+	strcat_s(token, MAX_LENGTH, my_total_name);
+	strcat_s(token, MAX_LENGTH, ")");
 	for (j = 0; j < (int)isotope_ratio.size(); j++)
 	{
 		if (isotope_ratio[j]->ratio == MISSING)
@@ -4086,10 +4082,10 @@ iso_unit(const char* total_name)
 	char token[MAX_LENGTH], unit[MAX_LENGTH];
 	class master_isotope* master_isotope_ptr;
 	char my_total_name[MAX_LENGTH];
-	strcpy(token, "");
-	strcpy(my_total_name, total_name);
+	strcpy_s(token, MAX_LENGTH, "");
+	strcpy_s(my_total_name, MAX_LENGTH, total_name);
 	while (replace(" ", "_", my_total_name));
-	strcpy(unit, "unknown");
+	strcpy_s(unit, MAX_LENGTH, "unknown");
 	for (j = 0; j < (int)isotope_ratio.size(); j++)
 	{
 		if (isotope_ratio[j]->ratio == MISSING)
@@ -4099,16 +4095,16 @@ iso_unit(const char* total_name)
 		master_isotope_ptr = master_isotope_search(isotope_ratio[j]->isotope_name);
 		if (master_isotope_ptr != NULL)
 		{
-			strcpy(unit, master_isotope_ptr->units);
+			strcpy_s(unit, MAX_LENGTH, master_isotope_ptr->units);
 		}
 		return string_duplicate(unit);
 	}
-	strcpy(my_total_name, total_name);
+	strcpy_s(my_total_name, MAX_LENGTH, total_name);
 	while (replace("[", "", my_total_name));
 	while (replace("]", "", my_total_name));
-	strcat(token, "R(");
-	strcat(token, my_total_name);
-	strcat(token, ")");
+	strcat_s(token, MAX_LENGTH, "R(");
+	strcat_s(token, MAX_LENGTH, my_total_name);
+	strcat_s(token, MAX_LENGTH, ")");
 	for (j = 0; j < (int)isotope_ratio.size(); j++)
 	{
 		if (isotope_ratio[j]->ratio == MISSING)
@@ -4118,7 +4114,7 @@ iso_unit(const char* total_name)
 		master_isotope_ptr = master_isotope_search(isotope_ratio[j]->isotope_name);
 		if (master_isotope_ptr != NULL)
 		{
-			strcpy(unit, master_isotope_ptr->units);
+			strcpy_s(unit, MAX_LENGTH, master_isotope_ptr->units);
 		}
 		return string_duplicate(unit);
 	}
diff --git a/phreeqcpp/input.cpp b/phreeqcpp/input.cpp
index 18339645..f9049554 100644
--- a/phreeqcpp/input.cpp
+++ b/phreeqcpp/input.cpp
@@ -124,7 +124,7 @@ get_line(void)
 		if (line == NULL)
 			malloc_error();
 	}
-	strcpy(line, phrq_io->Get_m_line().c_str());
-	strcpy(line_save, phrq_io->Get_m_line_save().c_str());
+	strcpy_s(line, max_line, phrq_io->Get_m_line().c_str());
+	strcpy_s(line_save, max_line, phrq_io->Get_m_line_save().c_str());
 	return j;
 }
diff --git a/phreeqcpp/inverse.cpp b/phreeqcpp/inverse.cpp
index 72dffe40..7ecb66d4 100644
--- a/phreeqcpp/inverse.cpp
+++ b/phreeqcpp/inverse.cpp
@@ -54,10 +54,10 @@ inverse_models(void)
  */
 			if (inverse[n].pat != NULL)
 			{
-				strcpy(string, inverse[n].pat);
+				strcpy_s(string, MAX_LENGTH, inverse[n].pat);
 				if (replace(".pat", ".pat", string) != TRUE)
 				{
-					strcat(string, ".pat");
+					strcat_s(string, strlen(string), ".pat");
 				}
 				netpath_file = fopen(string, "w");
 				if (netpath_file == NULL)
@@ -4174,11 +4174,11 @@ print_total_multi(FILE * l_netpath_file, cxxSolution *solution_ptr,
 	LDBLE sum;
 	int i, found;
 
-	strcpy(elts[0], elt0);
-	strcpy(elts[1], elt1);
-	strcpy(elts[2], elt2);
-	strcpy(elts[3], elt3);
-	strcpy(elts[4], elt4);
+	strcpy_s(elts[0], MAX_LENGTH, elt0);
+	strcpy_s(elts[1], MAX_LENGTH, elt1);
+	strcpy_s(elts[2], MAX_LENGTH, elt2);
+	strcpy_s(elts[3], MAX_LENGTH, elt3);
+	strcpy_s(elts[4], MAX_LENGTH, elt4);
 
 
 	sum = 0;
diff --git a/phreeqcpp/isotopes.cpp b/phreeqcpp/isotopes.cpp
index e09e43cb..e6900c98 100644
--- a/phreeqcpp/isotopes.cpp
+++ b/phreeqcpp/isotopes.cpp
@@ -982,7 +982,7 @@ print_isotope_ratios(void)
 		/*
 		 *  Print isotope ratio
 		 */
-		strcpy(token, isotope_ratio[j]->name);
+		strcpy_s(token, MAX_LENGTH, isotope_ratio[j]->name);
 		while (replace("_", " ", token) == TRUE);
 		output_msg(sformatf( "     %-20s\t%12.5e\t%15.5g  %-10s\n",
 				   token, (double) isotope_ratio[j]->ratio,
@@ -1045,7 +1045,7 @@ print_isotope_alphas(void)
 		/*
 		 *  Print isotope ratio
 		 */
-		strcpy(token, isotope_alpha[j]->name);
+		strcpy_s(token, MAX_LENGTH, isotope_alpha[j]->name);
 		while (replace("_", " ", token) == TRUE);
 		if (isotope_alpha[j]->named_logk != NULL)
 		{
diff --git a/phreeqcpp/model.cpp b/phreeqcpp/model.cpp
index eb5be6ab..60e077fb 100644
--- a/phreeqcpp/model.cpp
+++ b/phreeqcpp/model.cpp
@@ -884,7 +884,6 @@ int Phreeqc::gammas_a_f(int i1)
 	{
 		if (s_x[i]->rxn_x.token[j].s->type == EX)
 		{
-			//strcpy(name, s_x[i]->rxn_x.token[j].s->name);
 			name = s_x[i]->rxn_x.token[j].s->name;
 			//m_ptr = s_x[i]->rxn_x.token[j].s->primary->elt->master; // appt debug
 			break;
diff --git a/phreeqcpp/nvector_serial.cpp b/phreeqcpp/nvector_serial.cpp
index 761739f9..5c1ddfaf 100644
--- a/phreeqcpp/nvector_serial.cpp
+++ b/phreeqcpp/nvector_serial.cpp
@@ -173,7 +173,7 @@ M_EnvInit_Serial(integertype vec_length)
 	me->ops->nvprint = N_VPrint_Serial;
 
 	/* Attach ID tag */
-	strcpy(me->tag, ID_TAG_S);
+	strcpy_s(me->tag, 8, ID_TAG_S);
 
 	return (me);
 
diff --git a/phreeqcpp/parse.cpp b/phreeqcpp/parse.cpp
index 6ea041d9..2fed3fe5 100644
--- a/phreeqcpp/parse.cpp
+++ b/phreeqcpp/parse.cpp
@@ -133,7 +133,7 @@ parse_eq(char* eqn, std::vector<class elt_list>& new_elt_list, int association)
 	 *   Get elements in species or mineral formula
 	 */
 	count_elts = 0;
-	strcpy(token, trxn.token[0].name);
+	strcpy_s(token, MAX_LENGTH, trxn.token[0].name);
 	replace("(s)", "", token);
 	replace("(S)", "", token);
 	replace("(g)", "", token);
diff --git a/phreeqcpp/print.cpp b/phreeqcpp/print.cpp
index 367b3c52..a0c51b9c 100644
--- a/phreeqcpp/print.cpp
+++ b/phreeqcpp/print.cpp
@@ -321,7 +321,7 @@ print_diffuse_layer(cxxSurfaceCharge *charge_ptr)
 			add_elt_list(s_x[j]->next_elt, moles_surface);
 		}
 		/*
-			strcpy(token, s_h2o->name);
+			strcpy_s(token, MAX_LENGTH, s_h2o->name);
 			ptr = &(token[0]);
 			get_elts_in_species (&ptr, mass_water_surface / gfw_water);
 			*/
@@ -427,9 +427,9 @@ print_eh(void)
 /*
  *   Print result
  */
-			strcpy(token, master[i]->elt->name);
-			strcat(token, "/");
-			strcat(token, master[k]->elt->name);
+			strcpy_s(token, MAX_LENGTH, master[i]->elt->name);
+			strcat_s(token, MAX_LENGTH, "/");
+			strcat_s(token, MAX_LENGTH, master[k]->elt->name);
 			output_msg(sformatf("\t%-15s%12.4f%12.4f\n", token,
 					   (double) pe, (double) eh));
 		}
@@ -2904,34 +2904,34 @@ punch_identifiers(void)
 		switch (state)
 		{
 		case 0:
-			strcpy(token, "init");
+			 strcpy_s(token, MAX_LENGTH, "init");
 			break;
 		case 1:
-			strcpy(token, "i_soln");
+			 strcpy_s(token, MAX_LENGTH, "i_soln");
 			break;
 		case 2:
-			strcpy(token, "i_exch");
+			 strcpy_s(token, MAX_LENGTH, "i_exch");
 			break;
 		case 3:
-			strcpy(token, "i_surf");
+			 strcpy_s(token, MAX_LENGTH, "i_surf");
 			break;
 		case 4:
-			strcpy(token, "i_gas");
+			 strcpy_s(token, MAX_LENGTH, "i_gas");
 			break;
 		case 5:
-			strcpy(token, "react");
+			 strcpy_s(token, MAX_LENGTH, "react");
 			break;
 		case 6:
-			strcpy(token, "inverse");
+			 strcpy_s(token, MAX_LENGTH, "inverse");
 			break;
 		case 7:
-			strcpy(token, "advect");
+			 strcpy_s(token, MAX_LENGTH, "advect");
 			break;
 		case 8:
-			strcpy(token, "transp");
+			 strcpy_s(token, MAX_LENGTH, "transp");
 			break;
 		default:
-			strcpy(token, "unknown");
+			 strcpy_s(token, MAX_LENGTH, "unknown");
 			break;
 		}
 		fpunchf(PHAST_NULL("state"), sformat, token);
diff --git a/phreeqcpp/read.cpp b/phreeqcpp/read.cpp
index 9e875eff..663b0eb0 100644
--- a/phreeqcpp/read.cpp
+++ b/phreeqcpp/read.cpp
@@ -1097,7 +1097,7 @@ read_exchange_master_species(void)
 		   if (token[0] == '[') {
 		   cptr1 = token;
 		   get_elt(&cptr, element, &l);
-		   strcpy(token, element);
+		   strcpy_s(token, MAX_LENGTH, element);
 		   }
 		 */
 		replace("(+", "(", token);
@@ -1752,7 +1752,7 @@ read_inv_phases(class inverse *inverse_ptr, const char* cptr)
 		j = copy_token(token, &cptr, &l);
 		if (j == EMPTY)
 			break;
-		strcpy(token1, token);
+		strcpy_s(token1, MAX_LENGTH, token);
 		str_tolower(token1);
 		if (token1[0] == 'p')
 		{
@@ -3107,7 +3107,7 @@ read_master_species(void)
 		   if (token[0] == '[') {
 		   cptr1 = token;
 		   get_elt(&cptr, element, &l);
-		   strcpy(token, element);
+		   strcpy_s(token, MAX_LENGTH, element);
 		   }
 		 */
 		replace("(+", "(", token);
@@ -3726,7 +3726,7 @@ read_phases(void)
 			/*
 			 *   Get pointer to each species in the reaction, store new species if necessary
 			 */
-			strcpy(token1, trxn.token[0].name);
+			strcpy_s(token1, MAX_LENGTH, trxn.token[0].name);
 			replace("(g)", "", token1);
 			replace("(s)", "", token1);
 			replace("(G)", "", token1);
@@ -3739,7 +3739,7 @@ read_phases(void)
 					(strstr(trxn.token[i].name, "(S)") == NULL) &&
 					(strstr(trxn.token[i].name, "(G)") == NULL))
 				{
-					strcpy(token1, trxn.token[i].name);
+					strcpy_s(token1, MAX_LENGTH, trxn.token[i].name);
 					replace("(aq)", "", token1);
 					replace("(AQ)", "", token1);
 					replace("H2O(l)", "H2O", token1);
@@ -5737,7 +5737,7 @@ read_use(void)
 /*
  *   Read number
  */
-	strcpy(token1, token);
+	strcpy_s(token1, MAX_LENGTH, token);
 	for (;;)
 	{
 		i = copy_token(token, &cptr, &l);
@@ -7013,16 +7013,16 @@ read_surface_master_species(void)
 				master[count_master]->s = s_store(token1.c_str(), l_z, FALSE);
 			}
 			master[count_master]->primary = TRUE;
-			strcpy(token, master[count_master]->elt->name);
+			 strcpy_s(token, MAX_LENGTH, master[count_master]->elt->name);
 			count_master++;
 			/*
 			 *   Save values in master and species structure for surface psi
 			 */
-			strcpy(token1, token);
+			strcpy_s(token1, MAX_LENGTH, token);
 			replace("_", " ", token1);
 			cptr1 = token1;
 			copy_token(token, &cptr1, &l);
-			strcat(token, "_psi");
+			strcat_s(token, MAX_LENGTH, "_psi");
 			add_psi_master_species(token);
 			opt_save = OPTION_DEFAULT;
 			break;
@@ -7041,10 +7041,9 @@ add_psi_master_species(char *token)
 	class species *s_ptr;
 	class master *master_ptr;
 	const char* cptr;
-	char token1[MAX_LENGTH];
+	char token1[MAX_LENGTH] = "";
 	int i, n, plane;
-
-	strcpy(token1, token);
+	strcpy_s(token1, MAX_LENGTH, token);
 	for (plane = SURF_PSI; plane <= SURF_PSI2; plane++)
 	{
 		strcpy(token, token1);
@@ -9481,7 +9480,7 @@ read_copy(void)
 	switch (next_keyword)
 	{
 	case Keywords::KEY_NONE:					/* Have not read line with keyword */
-		strcpy(nonkeyword, token);
+		strcpy_s(nonkeyword, MAX_LENGTH, token);
 		break;
 	case Keywords::KEY_SOLUTION:				/* Solution */
 	case Keywords::KEY_EQUILIBRIUM_PHASES:		/* Pure phases */
@@ -9508,7 +9507,7 @@ read_copy(void)
 /*
  *   Read source index
  */
-	strcpy(token1, token);
+	strcpy_s(token1, MAX_LENGTH, token);
 	i = copy_token(token, &cptr, &l);
 	if (i == DIGIT)
 	{
@@ -9728,8 +9727,8 @@ cleanup_after_parser(CParser &parser)
 	// check_key sets next_keyword
 	if (parser.get_m_line_type() == PHRQ_io::LT_EOF)
 	{
-		strcpy(line, "");
-		strcpy(line_save, "");
+		strcpy_s(line, max_line, "");
+		strcpy_s(line_save, max_line, "");
 		next_keyword = Keywords::KEY_END;
 		return(TRUE); 
 	}
@@ -9751,8 +9750,8 @@ cleanup_after_parser(CParser &parser)
 		if (line == NULL)
 			malloc_error();
 	}
-	strcpy(line, parser.line().c_str());
-	strcpy(line_save, parser.line_save().c_str());
+	strcpy_s(line, max_line, parser.line().c_str());
+	strcpy_s(line_save, max_line, parser.line_save().c_str());
 	return return_value;
 }
 /* ---------------------------------------------------------------------- */
diff --git a/phreeqcpp/step.cpp b/phreeqcpp/step.cpp
index a5503f02..fcef4671 100644
--- a/phreeqcpp/step.cpp
+++ b/phreeqcpp/step.cpp
@@ -707,13 +707,13 @@ add_pp_assemblage(cxxPPassemblage *pp_assemblage_ptr)
 		comp_ptr->Set_delta(0.0);
 		if (comp_ptr->Get_add_formula().size() > 0)
 		{
-			strcpy(token, comp_ptr->Get_add_formula().c_str());
+			strcpy_s(token, MAX_LENGTH, comp_ptr->Get_add_formula().c_str());
 			cptr = &(token[0]);
 			get_elts_in_species(&cptr, 1.0);
 		}
 		else
 		{
-			strcpy(token, phase_ptr->formula);
+			strcpy_s(token, MAX_LENGTH, phase_ptr->formula);
 			add_elt_list(phase_ptr->next_elt, 1.0);
 		}
 		if (comp_ptr->Get_moles() > 0.0)
diff --git a/phreeqcpp/tally.cpp b/phreeqcpp/tally.cpp
index 8fdb0e6a..98dc009d 100644
--- a/phreeqcpp/tally.cpp
+++ b/phreeqcpp/tally.cpp
@@ -914,13 +914,13 @@ build_tally_table(void)
 				paren_count = 0;
 				if (comp_ptr->Get_add_formula().size() > 0)
 				{
-					strcpy(token, comp_ptr->Get_add_formula().c_str());
+					strcpy_s(token, MAX_LENGTH, comp_ptr->Get_add_formula().c_str());
 					cptr = &(token[0]);
 					get_elts_in_species(&cptr, 1.0);
 				}
 				else
 				{
-					strcpy(token, phase_ptr->formula);
+					strcpy_s(token, MAX_LENGTH, phase_ptr->formula);
 					add_elt_list(phase_ptr->next_elt, 1.0);
 				}
 				elt_list_combine();
@@ -971,7 +971,7 @@ build_tally_table(void)
 					tally_table[n].type = Ss_phase;
 					count_elts = 0;
 					paren_count = 0;
-					strcpy(token, phase_ptr->formula);
+					strcpy_s(token, MAX_LENGTH, phase_ptr->formula);
 					add_elt_list(phase_ptr->next_elt, 1.0);
 					elt_list_combine();
 					tally_table[n].formula = elt_list_vsave();
@@ -1019,7 +1019,7 @@ build_tally_table(void)
 				phase_ptr = NULL;
 				if (kinetics_comp_ptr->Get_namecoef().size() == 1)
 				{
-					strcpy(token, kinetics_comp_ptr->Get_namecoef().begin()->first.c_str());
+					strcpy_s(token, MAX_LENGTH, kinetics_comp_ptr->Get_namecoef().begin()->first.c_str());
 					phase_ptr = phase_bsearch(token, &p, FALSE);
 				}
 				if (phase_ptr != NULL)
diff --git a/phreeqcpp/tidy.cpp b/phreeqcpp/tidy.cpp
index 2b038c22..f9d9228e 100644
--- a/phreeqcpp/tidy.cpp
+++ b/phreeqcpp/tidy.cpp
@@ -819,7 +819,7 @@ replace_solids_gases(void)
 				/* try phase name without (g) or  (s) */
 				if (phase_ptr == NULL)
 				{
-					strcpy(token, token_ptr->name);
+					strcpy_s(token, MAX_LENGTH, token_ptr->name);
 					replace("(g)", "", token);
 					replace("(s)", "", token);
 					replace("(G)", "", token);
@@ -2013,8 +2013,8 @@ tidy_punch(void)
 					" %s.", pair_ref.first.c_str());
 				warning_msg(error_string);
 			}
-			//strcpy(token, "m_");
-			//strcat(token, punch.molalities[i].name);
+			// strcpy_s(token, MAX_LENGTH, "m_");
+			//strcat_s(token, punch.molalities[i].name);
 			//fpunchf_heading(sformatf("%*s\t", l, token));
 			//if (punch.molalities[i].s == NULL)
 			//{
@@ -2039,8 +2039,8 @@ tidy_punch(void)
 					" %s.", pair_ref.first.c_str());
 				warning_msg(error_string);
 			}
-			//strcpy(token, "la_");
-			//strcat(token, punch.activities[i].name);
+			// strcpy_s(token, MAX_LENGTH, "la_");
+			//strcat_s(token, punch.activities[i].name);
 			//fpunchf_heading(sformatf("%*s\t", l, token));
 			//if (punch.activities[i].s == NULL)
 			//{
@@ -2066,8 +2066,8 @@ tidy_punch(void)
 					" %s.", pair_ref.first.c_str());
 				warning_msg(error_string);
 			}
-			//strcpy(token, "d_");
-			//strcat(token, punch.pure_phases[i].name);
+			// strcpy_s(token, MAX_LENGTH, "d_");
+			//strcat_s(token, punch.pure_phases[i].name);
 			//fpunchf_heading(sformatf("%*s\t", l, punch.pure_phases[i].name));
 			//fpunchf_heading(sformatf("%*s\t", l, token));
 			//if (punch.pure_phases[i].phase == NULL)
@@ -2093,8 +2093,8 @@ tidy_punch(void)
 					" %s.", pair_ref.first.c_str());
 				warning_msg(error_string);
 			}
-			//strcpy(token, "si_");
-			//strcat(token, punch.si[i].name);
+			// strcpy_s(token, MAX_LENGTH, "si_");
+			//strcat_s(token, punch.si[i].name);
 			//fpunchf_heading(sformatf("%*s\t", l, token));
 			//if (punch.si[i].phase == NULL)
 			//{
@@ -2126,8 +2126,8 @@ tidy_punch(void)
 					" %s.", pair_ref.first.c_str());
 				warning_msg(error_string);
 			}
-			//strcpy(token, "g_");
-			//strcat(token, punch.gases[i].name);
+			// strcpy_s(token, MAX_LENGTH, "g_");
+			//strcat_s(token, punch.gases[i].name);
 			//fpunchf_heading(sformatf("%*s\t", l, token));
 			//if (punch.gases[i].phase == NULL)
 			//{
@@ -2149,11 +2149,11 @@ tidy_punch(void)
 			name = "dk_";
 			name.append(pair_ref.first);
 			fpunchf_heading(sformatf("%*s\t", l, name.c_str()));
-			//strcpy(token, "k_");
-			//strcat(token, punch.kinetics[i].name);
+			// strcpy_s(token, MAX_LENGTH, "k_");
+			//strcat_s(token, punch.kinetics[i].name);
 			//fpunchf_heading(sformatf("%*s\t", l, token));
-			//strcpy(token, "dk_");
-			//strcat(token, punch.kinetics[i].name);
+			// strcpy_s(token, MAX_LENGTH, "dk_");
+			//strcat_s(token, punch.kinetics[i].name);
 			//fpunchf_heading(sformatf("%*s\t", l, token));
 		}
 
@@ -2166,8 +2166,8 @@ tidy_punch(void)
 			std::string name = "s_";
 			name.append(pair_ref.first);
 			fpunchf_heading(sformatf("%*s\t", l, name.c_str()));
-			//strcpy(token, "s_");
-			//strcat(token, punch.s_s[i].name);
+			// strcpy_s(token, MAX_LENGTH, "s_");
+			//strcat_s(token, punch.s_s[i].name);
 			//fpunchf_heading(sformatf("%*s\t", l, token));
 		}
 
@@ -2196,8 +2196,8 @@ tidy_punch(void)
 			//		punch.isotopes[i].name, punch.isotopes[i].name);
 			//	warning_msg(error_string);
 			//}
-			//strcpy(token, "I_");
-			//strcat(token, punch.isotopes[i].name);
+			// strcpy_s(token, MAX_LENGTH, "I_");
+			//strcat_s(token, punch.isotopes[i].name);
 			//fpunchf_heading(sformatf("%*s\t", l, token));
 		}
 
@@ -2227,8 +2227,8 @@ tidy_punch(void)
 			//		punch.calculate_values[i].name);
 			//	warning_msg(error_string);
 			//}
-			//strcpy(token, "V_");
-			//strcat(token, punch.calculate_values[i].name);
+			// strcpy_s(token, MAX_LENGTH, "V_");
+			//strcat_s(token, punch.calculate_values[i].name);
 			//fpunchf_heading(sformatf("%*s\t", l, token));
 		}
 
diff --git a/phreeqcpp/transport.cpp b/phreeqcpp/transport.cpp
index 90f51054..17c8bd35 100644
--- a/phreeqcpp/transport.cpp
+++ b/phreeqcpp/transport.cpp
@@ -1784,7 +1784,7 @@ set_initial_moles(int i)
 		cxxExchComp comp;
 		count_elts = 0;
 		paren_count = 0;
-		strcpy(token, "X");
+		strcpy_s(token, MAX_LENGTH, "X");
 		cptr = token;
 		get_elts_in_species(&cptr, 2e-10);
 		cptr = token;
diff --git a/phreeqcpp/utilities.cpp b/phreeqcpp/utilities.cpp
index d655f656..8f18a74f 100644
--- a/phreeqcpp/utilities.cpp
+++ b/phreeqcpp/utilities.cpp
@@ -233,7 +233,7 @@ compute_gfw(const char *string, LDBLE * gfw)
 
 	count_elts = 0;
 	paren_count = 0;
-	strcpy(token, string);
+	strcpy_s(token, MAX_LENGTH, string);
 	cptr = token;
 	if (get_elts_in_species(&cptr, 1.0) == ERROR)
 	{
@@ -640,135 +640,6 @@ malloc_error(void)
 	return;
 }
 
-/* ---------------------------------------------------------------------- */
-int Phreeqc::
-parse_couple(char *token)
-/* ---------------------------------------------------------------------- */
-{
-/*
- *   Parse couple puts redox couples in standard form
- *   "+" is removed and couples are rewritten in sort
- *    order.
- */
-	int e1, e2, p1, p2;
-	const char* cptr;
-	std::string elt1, elt2;
-	char paren1[MAX_LENGTH], paren2[MAX_LENGTH];
-
-	if (strcmp_nocase_arg1(token, "pe") == 0)
-	{
-		str_tolower(token);
-		return (OK);
-	}
-	while (replace("(+", "(", token) == TRUE);
-	cptr = token;
-	get_elt(&cptr, elt1, &e1);
-	if (*cptr != '(')
-	{
-		error_string = sformatf( "Element name must be followed by "
-				"parentheses in redox couple, %s.", token);
-		error_msg(error_string, CONTINUE);
-		parse_error++;
-		return (ERROR);
-	}
-	paren_count = 1;
-	paren1[0] = '(';
-	p1 = 1;
-	while (*cptr != '\0')
-	{
-		cptr++;
-		if (*cptr == '/' || *cptr == '\0')
-		{
-			error_string = sformatf(
-					"End of line or  " "/"
-					" encountered before end of parentheses, %s.", token);
-			error_msg(error_string, CONTINUE);
-			return (ERROR);
-		}
-		paren1[p1++] = *cptr;
-		if (*cptr == '(')
-			paren_count++;
-		if (*cptr == ')')
-			paren_count--;
-		if (paren_count == 0)
-			break;
-	}
-	paren1[p1] = '\0';
-	cptr++;
-	if (*cptr != '/')
-	{
-		error_string = sformatf( " " "/" " must follow parentheses "
-				"ending first half of redox couple, %s.", token);
-		error_msg(error_string, CONTINUE);
-		parse_error++;
-		return (ERROR);
-	}
-	cptr++;
-	get_elt(&cptr, elt2, &e2);
-	if (strcmp(elt1.c_str(), elt2.c_str()) != 0)
-	{
-		error_string = sformatf( "Redox couple must be two redox states "
-				"of the same element, %s.", token);
-		error_msg(error_string, CONTINUE);
-		return (ERROR);
-	}
-	if (*cptr != '(')
-	{
-		error_string = sformatf( "Element name must be followed by "
-				"parentheses in redox couple, %s.", token);
-		error_msg(error_string, CONTINUE);
-		parse_error++;
-		return (ERROR);
-	}
-	paren2[0] = '(';
-	paren_count = 1;
-	p2 = 1;
-	while (*cptr != '\0')
-	{
-		cptr++;
-		if (*cptr == '/' || *cptr == '\0')
-		{
-			error_string = sformatf( "End of line or " "/" " encountered"
-					" before end of parentheses, %s.", token);
-			error_msg(error_string, CONTINUE);
-			return (ERROR);
-		}
-
-		paren2[p2++] = *cptr;
-		if (*cptr == '(')
-			paren_count++;
-		if (*cptr == ')')
-			paren_count--;
-		if (paren_count == 0)
-			break;
-	}
-	paren2[p2] = '\0';
-	if (strcmp(paren1, paren2) < 0)
-	{
-		strcpy(token, elt1.c_str());
-		strcat(token, paren1);
-		strcat(token, "/");
-		strcat(token, elt2.c_str());
-		strcat(token, paren2);
-	}
-	else if (strcmp(paren1, paren2) > 0)
-	{
-		strcpy(token, elt2.c_str());
-		strcat(token, paren2);
-		strcat(token, "/");
-		strcat(token, elt1.c_str());
-		strcat(token, paren1);
-	}
-	else
-	{
-		error_string = sformatf( "Both parts of redox couple are the same, %s.",
-				token);
-		error_msg(error_string, CONTINUE);
-		return (ERROR);
-	}
-	return (OK);
-}
-
 /* ---------------------------------------------------------------------- */
 int Phreeqc::
 print_centered(const char *string)
@@ -783,7 +654,7 @@ print_centered(const char *string)
 	for (i = 0; i < l1; i++)
 		token[i] = '-';
 	token[i] = '\0';
-	strcat(token, string);
+	strcat_s(token, MAX_LENGTH, string);
 	for (i = 0; i < l2; i++)
 		token[i + l1 + l] = '-';
 	token[79] = '\0';

From 72796f154c7d4e50f873b960a8c59f87e09f9d55 Mon Sep 17 00:00:00 2001
From: David Parkhurst <dlparkhurst@gmail.com>
Date: Mon, 13 Nov 2023 15:18:55 -0700
Subject: [PATCH 104/384] added <cstring>

---
 phreeqcpp/input.cpp | 1 +
 1 file changed, 1 insertion(+)

diff --git a/phreeqcpp/input.cpp b/phreeqcpp/input.cpp
index f9049554..ae7d453d 100644
--- a/phreeqcpp/input.cpp
+++ b/phreeqcpp/input.cpp
@@ -4,6 +4,7 @@
 #include <istream>
 #include <fstream>
 #include "phqalloc.h"
+#include <cstring>
 
 #if defined(PHREEQCI_GUI)
 #ifdef _DEBUG

From 6d98c4e13d47a639495e688aa169e8cad5c042ec Mon Sep 17 00:00:00 2001
From: David Parkhurst <dlparkhurst@gmail.com>
Date: Mon, 13 Nov 2023 15:35:27 -0700
Subject: [PATCH 105/384] trying different header files

---
 phreeqcpp/input.cpp | 4 +++-
 1 file changed, 3 insertions(+), 1 deletion(-)

diff --git a/phreeqcpp/input.cpp b/phreeqcpp/input.cpp
index ae7d453d..ee844ca0 100644
--- a/phreeqcpp/input.cpp
+++ b/phreeqcpp/input.cpp
@@ -4,7 +4,9 @@
 #include <istream>
 #include <fstream>
 #include "phqalloc.h"
-#include <cstring>
+#include "string.h"
+#include <stdio.h>
+#include <stdlib.h>
 
 #if defined(PHREEQCI_GUI)
 #ifdef _DEBUG

From 6d575967d49275e580a9cd36fada5f6987cfacef Mon Sep 17 00:00:00 2001
From: David Parkhurst <dlparkhurst@gmail.com>
Date: Tue, 14 Nov 2023 14:37:25 -0700
Subject: [PATCH 106/384] strcpy_safe and strcat_safe

---
 phreeqcpp/NameDouble.cxx     |  2 +-
 phreeqcpp/PBasic.cpp         | 30 +++++++-------
 phreeqcpp/Phreeqc.cpp        |  3 +-
 phreeqcpp/System.cxx         |  8 ++--
 phreeqcpp/basicsubs.cpp      | 76 ++++++++++++++++++------------------
 phreeqcpp/common/Utils.cxx   | 51 ++++++++++++++++++++++++
 phreeqcpp/common/Utils.h     |  3 +-
 phreeqcpp/input.cpp          |  4 +-
 phreeqcpp/inverse.cpp        | 14 +++----
 phreeqcpp/isotopes.cpp       |  5 ++-
 phreeqcpp/nvector_serial.cpp |  3 +-
 phreeqcpp/parse.cpp          |  3 +-
 phreeqcpp/print.cpp          | 28 ++++++-------
 phreeqcpp/read.cpp           | 32 +++++++--------
 phreeqcpp/step.cpp           |  4 +-
 phreeqcpp/tally.cpp          |  8 ++--
 phreeqcpp/tidy.cpp           | 42 ++++++++++----------
 phreeqcpp/transport.cpp      |  2 +-
 phreeqcpp/utilities.cpp      |  4 +-
 19 files changed, 189 insertions(+), 133 deletions(-)

diff --git a/phreeqcpp/NameDouble.cxx b/phreeqcpp/NameDouble.cxx
index 27c8c3a5..d9ceb6eb 100644
--- a/phreeqcpp/NameDouble.cxx
+++ b/phreeqcpp/NameDouble.cxx
@@ -406,7 +406,7 @@ cxxNameDouble::add(const char *token, LDBLE total)
 //
 {
 	char key[MAX_LENGTH];
-	strcpy_s(key, MAX_LENGTH, token);
+	Utilities::strcpy_safe(key, MAX_LENGTH, token);
 
 	cxxNameDouble::iterator current = (*this).find(key);
 	if (current != (*this).end())
diff --git a/phreeqcpp/PBasic.cpp b/phreeqcpp/PBasic.cpp
index 34e63041..86c60359 100644
--- a/phreeqcpp/PBasic.cpp
+++ b/phreeqcpp/PBasic.cpp
@@ -550,7 +550,7 @@ numtostr(char * Result, LDBLE n)
     l_s[i] = '\0';
  * p2c: basic.p, line 248:
  * Note: Modification of string length may translate incorrectly [146] *
-     strcpy_s(Result, MAX_LENGTH, strltrim(l_s));
+     Utilities::strcpy_safe(Result, MAX_LENGTH, strltrim(l_s));
 	 return Result;
   } */
 }
@@ -1747,16 +1747,16 @@ void PBasic::
 	snerr(const char * l_s)
 {
 	char str[MAX_LENGTH] = {0};
-	strcpy_s(str, MAX_LENGTH, "Syntax_error ");
+	Utilities::strcpy_safe(str, MAX_LENGTH, "Syntax_error ");
 	if (phreeqci_gui)
 	{
 		_ASSERTE(nIDErrPrompt == 0);
 		nIDErrPrompt = IDS_ERR_SYNTAX;
 	}
-	strcat_s(str, MAX_LENGTH, l_s);
-	strcat_s(str, MAX_LENGTH, " in line: ");
+	Utilities::strcat_safe(str, MAX_LENGTH, l_s);
+	Utilities::strcat_safe(str, MAX_LENGTH, " in line: ");
 	if (strcmp(inbuf, "run"))
-		strcat_s(str, MAX_LENGTH, inbuf);
+		Utilities::strcat_safe(str, MAX_LENGTH, inbuf);
 	errormsg(str);
 }
 
@@ -1764,16 +1764,16 @@ void PBasic::
 	tmerr(const char * l_s)
 {
 	char str[MAX_LENGTH] = {0};
-	strcpy_s(str, MAX_LENGTH, "Type mismatch error");
+	Utilities::strcpy_safe(str, MAX_LENGTH, "Type mismatch error");
 	if (phreeqci_gui)
 	{
 		_ASSERTE(nIDErrPrompt == 0);
 		nIDErrPrompt = IDS_ERR_MISMATCH;
 	}
-	strcat_s(str, MAX_LENGTH, l_s);
-	strcat_s(str, MAX_LENGTH, " in line: ");
+	Utilities::strcat_safe(str, MAX_LENGTH, l_s);
+	Utilities::strcat_safe(str, MAX_LENGTH, " in line: ");
 	if (strcmp(inbuf, "run"))
-		strcat_s(str, MAX_LENGTH, inbuf);
+		Utilities::strcat_safe(str, MAX_LENGTH, inbuf);
 	errormsg(str);
 }
 
@@ -1902,8 +1902,8 @@ require(int k, struct LOC_exec *LINK)
 		if (item == command_tokens.end())
 			snerr(": missing unknown command");
 		else {
-			strcpy_s(str, MAX_LENGTH, ": missing ");
-			strcat_s(str, MAX_LENGTH, item->first.c_str());
+			Utilities::strcpy_safe(str, MAX_LENGTH, ": missing ");
+			Utilities::strcat_safe(str, MAX_LENGTH, item->first.c_str());
 			snerr(str);
 		}
 #if !defined(R_SO)
@@ -2546,7 +2546,7 @@ factor(struct LOC_exec * LINK)
 		size_t l = elt_name.size();
 		l = l < 256 ? 256 : l + 1;
 		char* token = (char*)PhreeqcPtr->PHRQ_malloc(l * sizeof(char));
-		 strcpy_s(token, l, elt_name.c_str());
+		 Utilities::strcpy_safe(token, l, elt_name.c_str());
 		*elt_varrec->UU.U1.sval = token;
 	}
 	break;
@@ -6242,9 +6242,9 @@ exec(void)
 							_ASSERTE(nIDErrPrompt == 0);
 							nIDErrPrompt = IDS_ERR_ILLEGAL;
 						}
-						strcat_s(STR1, MAX_LENGTH, "Illegal command in line: ");
+						Utilities::strcat_safe(STR1, MAX_LENGTH, "Illegal command in line: ");
 						if (strcmp(inbuf, "run"))
-							strcat_s(STR1, MAX_LENGTH, inbuf);
+							Utilities::strcat_safe(STR1, MAX_LENGTH, inbuf);
 						errormsg(STR1);
 						break;
 					}
@@ -6394,7 +6394,7 @@ cmdplot_xy(struct LOC_exec *LINK)
 		n[i] = expr(LINK);
 		if (n[i].stringval)
 		{
-			strcpy_s(STR[i], MAX_LENGTH, n[i].UU.sval);
+			Utilities::strcpy_safe(STR[i], MAX_LENGTH, n[i].UU.sval);
 			PhreeqcPtr->PHRQ_free(n[i].UU.sval);
 		}
 		else
diff --git a/phreeqcpp/Phreeqc.cpp b/phreeqcpp/Phreeqc.cpp
index a081801b..817bfa26 100644
--- a/phreeqcpp/Phreeqc.cpp
+++ b/phreeqcpp/Phreeqc.cpp
@@ -14,6 +14,7 @@
 #include "PBasic.h"
 #include "Temperature.h"
 #include "SSassemblage.h"
+#include "Utils.h"
 
 #if defined(PHREEQCI_GUI)
 #ifdef _DEBUG
@@ -173,7 +174,7 @@ size_t Phreeqc::list_components(std::list<std::string> &list_c)
 	{
 		if (it->first == "Charge") continue;
 		char string[MAX_LENGTH];
-		strcpy_s(string, MAX_LENGTH, it->first.c_str());
+		Utilities::strcpy_safe(string, MAX_LENGTH, it->first.c_str());
 		class master *master_ptr = master_bsearch_primary(string);
 		if (master_ptr == NULL) continue;
 		if (master_ptr->type != AQ) continue;
diff --git a/phreeqcpp/System.cxx b/phreeqcpp/System.cxx
index 5b6f6e7b..1456f77f 100644
--- a/phreeqcpp/System.cxx
+++ b/phreeqcpp/System.cxx
@@ -14,7 +14,7 @@
 #include "cxxMix.h"
 #include "Reaction.h"
 #include "Temperature.h"
-
+#include "Utils.h"
 #if defined(PHREEQCI_GUI)
 #ifdef _DEBUG
 #define new DEBUG_NEW
@@ -66,11 +66,11 @@ cxxSystem::totalize(Phreeqc * phreeqc_ptr)
 	if (this->solution != NULL)
 	{
 		char token[MAX_LENGTH];
-		strcpy_s(token, MAX_LENGTH, "O");
+		Utilities::strcpy_safe(token, MAX_LENGTH, "O");
 		this->totals[token] = this->solution->Get_total_o();
-		strcpy_s(token, MAX_LENGTH, "H");
+		Utilities::strcpy_safe(token, MAX_LENGTH, "H");
 		this->totals[token] = this->solution->Get_total_h();
-		strcpy_s(token, MAX_LENGTH, "Charge");
+		Utilities::strcpy_safe(token, MAX_LENGTH, "Charge");
 		this->totals[token] = this->solution->Get_cb();
 		this->totals.add_extensive(this->solution->Get_totals(), 1.0);
 	}
diff --git a/phreeqcpp/basicsubs.cpp b/phreeqcpp/basicsubs.cpp
index 645e915e..bf545b4f 100644
--- a/phreeqcpp/basicsubs.cpp
+++ b/phreeqcpp/basicsubs.cpp
@@ -705,7 +705,7 @@ calc_logk_n(const char* name)
 	{
 		l_logk[i] = 0.0;
 	}
-	strcpy_s(token, MAX_LENGTH, name);
+	Utilities::strcpy_safe(token, MAX_LENGTH, name);
 	logk_ptr = logk_search(token);
 	if (logk_ptr != NULL)
 	{
@@ -730,7 +730,7 @@ calc_logk_p(const char* name)
 	LDBLE lk = -999.9;
 	LDBLE l_logk[MAX_LOG_K_INDICES];
 
-	strcpy_s(token, MAX_LENGTH, name);
+	Utilities::strcpy_safe(token, MAX_LENGTH, name);
 	phase_ptr = phase_bsearch(token, &j, FALSE);
 
 	if (phase_ptr != NULL)
@@ -769,7 +769,7 @@ calc_logk_s(const char* name)
 	class species* s_ptr;
 	LDBLE lk, l_logk[MAX_LOG_K_INDICES];
 
-	 strcpy_s(token, MAX_LENGTH, name);
+	 Utilities::strcpy_safe(token, MAX_LENGTH, name);
 	s_ptr = s_search(token);
 	if (s_ptr != NULL)
 	{
@@ -797,7 +797,7 @@ dh_a0(const char* name)
 	class species* s_ptr;
 	double a = -999.99;
 
-	strcpy_s(token, MAX_LENGTH, name);
+	Utilities::strcpy_safe(token, MAX_LENGTH, name);
 	s_ptr = s_search(token);
 	if (s_ptr != NULL)
 	{
@@ -819,7 +819,7 @@ dh_bdot(const char* name)
 	}
 	else
 	{
-		strcpy_s(token, MAX_LENGTH, name);
+		Utilities::strcpy_safe(token, MAX_LENGTH, name);
 		s_ptr = s_search(token);
 		if (s_ptr != NULL)
 		{
@@ -839,7 +839,7 @@ calc_deltah_p(const char* name)
 	LDBLE lkm, lkp;
 	LDBLE l_logk[MAX_LOG_K_INDICES];
 	double dh = -999.99;
-	strcpy_s(token, MAX_LENGTH, name);
+	Utilities::strcpy_safe(token, MAX_LENGTH, name);
 	phase_ptr = phase_bsearch(token, &j, FALSE);
 
 	if (phase_ptr != NULL)
@@ -879,7 +879,7 @@ calc_deltah_s(const char* name)
 	class species* s_ptr;
 	LDBLE lkm, lkp, l_logk[MAX_LOG_K_INDICES];
 	double dh = -999.99;
-	strcpy_s(token, MAX_LENGTH, name);
+	Utilities::strcpy_safe(token, MAX_LENGTH, name);
 	s_ptr = s_search(token);
 	if (s_ptr != NULL)
 	{
@@ -929,7 +929,7 @@ calc_surface_charge(const char* surface_name)
 			if (token_ptr->s->type != SURF)
 				continue;
 			master_ptr = trxn.token[i].s->primary;
-			strcpy_s(token, MAX_LENGTH, master_ptr->elt->name);
+			Utilities::strcpy_safe(token, MAX_LENGTH, master_ptr->elt->name);
 			replace("_", " ", token);
 			cptr = token;
 			copy_token(token1, &cptr, &j);
@@ -1237,7 +1237,7 @@ calc_t_sc(const char* name)
 	char token[MAX_LENGTH];
 	class species* s_ptr;
 
-	strcpy_s(token, MAX_LENGTH, name);
+	Utilities::strcpy_safe(token, MAX_LENGTH, name);
 	s_ptr = s_search(token);
 	if (s_ptr != NULL && s_ptr->in)
 	{
@@ -1262,7 +1262,7 @@ calc_f_visc(const char* name)
 
 	if (print_viscosity)
 	{
-		strcpy_s(token, MAX_LENGTH, name);
+		Utilities::strcpy_safe(token, MAX_LENGTH, name);
 		s_ptr = s_search(token);
 		if (s_ptr != NULL && s_ptr->in)
 			return s_ptr->dw_t_visc;
@@ -2111,7 +2111,7 @@ match_elts_in_species(const char* name, const char* mytemplate)
 	char token1[MAX_LENGTH], template1[MAX_LENGTH], equal_list1[MAX_LENGTH];
 	char str[2];
 
-	strcpy_s(token, MAX_LENGTH, name);
+	Utilities::strcpy_safe(token, MAX_LENGTH, name);
 	squeeze_white(token);
 	replace("(+", "(", token);
 	if (strstr("token", "++") != NULL)
@@ -2168,7 +2168,7 @@ match_elts_in_species(const char* name, const char* mytemplate)
 	/*
 	 *  Replace elements with first of equivalent elements
 	 */
-	strcpy_s(template1, MAX_LENGTH, mytemplate);
+	Utilities::strcpy_safe(template1, MAX_LENGTH, mytemplate);
 	squeeze_white(template1);
 	cptr = template1;
 	while (extract_bracket(&cptr, equal_list) == TRUE)
@@ -2229,22 +2229,22 @@ match_elts_in_species(const char* name, const char* mytemplate)
 	token[0] = '\0';
 	for (i = 0; i < count_match_tokens; i++)
 	{
-		strcat_s(token, MAX_LENGTH, match_vector[i].first.c_str());
+		Utilities::strcat_safe(token, MAX_LENGTH, match_vector[i].first.c_str());
 		if (match_vector[i].second != 1.0)
 		{
 			snprintf(token1, sizeof(token1), "%g", (double)match_vector[i].second);
-			strcat_s(token, MAX_LENGTH, token1);
+			Utilities::strcat_safe(token, MAX_LENGTH, token1);
 		}
 	}
 	/*
 	 *  Write a template name using first of equivalent elements
 	 */
-	strcpy_s(template1, MAX_LENGTH, mytemplate);
+	Utilities::strcpy_safe(template1, MAX_LENGTH, mytemplate);
 	squeeze_white(template1);
 	cptr = template1;
 	while (extract_bracket(&cptr, equal_list) == TRUE)
 	{
-		strcpy_s(equal_list1, MAX_LENGTH, equal_list);
+		Utilities::strcpy_safe(equal_list1, MAX_LENGTH, equal_list);
 		replace("{", "", equal_list);
 		replace("}", "", equal_list);
 		while (replace(",", " ", equal_list) == TRUE);
@@ -2508,7 +2508,7 @@ surf_total_no_redox(const char* total_name, const char* surface_name)
 	{
 		if (x[j]->type != SURFACE)
 			continue;
-		strcpy_s(token, MAX_LENGTH, x[j]->master[0]->elt->name);
+		Utilities::strcpy_safe(token, MAX_LENGTH, x[j]->master[0]->elt->name);
 		replace("_", " ", token);
 		cptr = token;
 		copy_token(name, &cptr, &k);
@@ -2524,7 +2524,7 @@ surf_total_no_redox(const char* total_name, const char* surface_name)
 	}
 	if (j >= count_unknowns)
 		return (0);
-	strcpy_s(surface_name_local, MAX_LENGTH, name);
+	Utilities::strcpy_safe(surface_name_local, MAX_LENGTH, name);
 	/*
 	 *   find total moles of each element in diffuse layer...
 	 */
@@ -2538,7 +2538,7 @@ surf_total_no_redox(const char* total_name, const char* surface_name)
 		{
 			if (s_x[j]->next_elt[i].elt->master->type != SURF) continue;
 
-			strcpy_s(token, MAX_LENGTH, s_x[j]->next_elt[i].elt->name);
+			Utilities::strcpy_safe(token, MAX_LENGTH, s_x[j]->next_elt[i].elt->name);
 			replace("_", " ", token);
 			cptr = token;
 			copy_token(name, &cptr, &k);
@@ -3122,7 +3122,7 @@ system_total_elements(void)
 		{
 			t = master_ptr->total;
 		}
-		strcpy_s(name, MAX_LENGTH, master[i]->elt->name);
+		Utilities::strcpy_safe(name, MAX_LENGTH, master[i]->elt->name);
 		count_sys = sys.size();
 		sys.resize(count_sys + 1);
 		sys[count_sys].name = string_duplicate(name);
@@ -3169,7 +3169,7 @@ system_total_si(void)
 			iap += rxn_ptr->s->la * rxn_ptr->coef;
 		}
 		si = -phases[i]->lk + iap;
-		strcpy_s(name, MAX_LENGTH, phases[i]->name);
+		Utilities::strcpy_safe(name, MAX_LENGTH, phases[i]->name);
 		size_t count_sys = sys.size();
 		sys.resize(count_sys + 1);
 		sys[count_sys].name = string_duplicate(name);
@@ -3487,7 +3487,7 @@ system_total_elt(const char* total_name)
 				{
 					size_t count_sys = sys.size();
 					sys.resize(count_sys + 1);
-					strcpy_s(name, MAX_LENGTH, x[k]->master[0]->elt->name);
+					Utilities::strcpy_safe(name, MAX_LENGTH, x[k]->master[0]->elt->name);
 					replace("_psi", "", name);
 					sys[count_sys].name = string_duplicate(name);
 					sys[count_sys].moles = elt_list[j].coef;
@@ -3732,7 +3732,7 @@ system_total_elt_secondary(const char* total_name)
 				}
 				if (l >= count_elts)
 					continue;
-				strcpy_s(name, MAX_LENGTH, x[k]->master[0]->elt->name);
+				Utilities::strcpy_safe(name, MAX_LENGTH, x[k]->master[0]->elt->name);
 				replace("_psi", "", name);
 				size_t count_sys = sys.size();
 				sys.resize(count_sys + 1);
@@ -4047,8 +4047,8 @@ iso_value(const char* total_name)
 	int j;
 	char token[MAX_LENGTH];
 	char my_total_name[MAX_LENGTH];
-	strcpy_s(token, MAX_LENGTH, "");
-	strcpy_s(my_total_name, MAX_LENGTH, total_name);
+	Utilities::strcpy_safe(token, MAX_LENGTH, "");
+	Utilities::strcpy_safe(my_total_name, MAX_LENGTH, total_name);
 	while (replace(" ", "_", my_total_name));
 	for (j = 0; j < (int)isotope_ratio.size(); j++)
 	{
@@ -4058,12 +4058,12 @@ iso_value(const char* total_name)
 			continue;
 		return (isotope_ratio[j]->converted_ratio);
 	}
-	strcpy_s(my_total_name, MAX_LENGTH, total_name);
+	Utilities::strcpy_safe(my_total_name, MAX_LENGTH, total_name);
 	while (replace("[", "", my_total_name));
 	while (replace("]", "", my_total_name));
-	strcat_s(token, MAX_LENGTH, "R(");
-	strcat_s(token, MAX_LENGTH, my_total_name);
-	strcat_s(token, MAX_LENGTH, ")");
+	Utilities::strcat_safe(token, MAX_LENGTH, "R(");
+	Utilities::strcat_safe(token, MAX_LENGTH, my_total_name);
+	Utilities::strcat_safe(token, MAX_LENGTH, ")");
 	for (j = 0; j < (int)isotope_ratio.size(); j++)
 	{
 		if (isotope_ratio[j]->ratio == MISSING)
@@ -4082,10 +4082,10 @@ iso_unit(const char* total_name)
 	char token[MAX_LENGTH], unit[MAX_LENGTH];
 	class master_isotope* master_isotope_ptr;
 	char my_total_name[MAX_LENGTH];
-	strcpy_s(token, MAX_LENGTH, "");
-	strcpy_s(my_total_name, MAX_LENGTH, total_name);
+	Utilities::strcpy_safe(token, MAX_LENGTH, "");
+	Utilities::strcpy_safe(my_total_name, MAX_LENGTH, total_name);
 	while (replace(" ", "_", my_total_name));
-	strcpy_s(unit, MAX_LENGTH, "unknown");
+	Utilities::strcpy_safe(unit, MAX_LENGTH, "unknown");
 	for (j = 0; j < (int)isotope_ratio.size(); j++)
 	{
 		if (isotope_ratio[j]->ratio == MISSING)
@@ -4095,16 +4095,16 @@ iso_unit(const char* total_name)
 		master_isotope_ptr = master_isotope_search(isotope_ratio[j]->isotope_name);
 		if (master_isotope_ptr != NULL)
 		{
-			strcpy_s(unit, MAX_LENGTH, master_isotope_ptr->units);
+			Utilities::strcpy_safe(unit, MAX_LENGTH, master_isotope_ptr->units);
 		}
 		return string_duplicate(unit);
 	}
-	strcpy_s(my_total_name, MAX_LENGTH, total_name);
+	Utilities::strcpy_safe(my_total_name, MAX_LENGTH, total_name);
 	while (replace("[", "", my_total_name));
 	while (replace("]", "", my_total_name));
-	strcat_s(token, MAX_LENGTH, "R(");
-	strcat_s(token, MAX_LENGTH, my_total_name);
-	strcat_s(token, MAX_LENGTH, ")");
+	Utilities::strcat_safe(token, MAX_LENGTH, "R(");
+	Utilities::strcat_safe(token, MAX_LENGTH, my_total_name);
+	Utilities::strcat_safe(token, MAX_LENGTH, ")");
 	for (j = 0; j < (int)isotope_ratio.size(); j++)
 	{
 		if (isotope_ratio[j]->ratio == MISSING)
@@ -4114,7 +4114,7 @@ iso_unit(const char* total_name)
 		master_isotope_ptr = master_isotope_search(isotope_ratio[j]->isotope_name);
 		if (master_isotope_ptr != NULL)
 		{
-			strcpy_s(unit, MAX_LENGTH, master_isotope_ptr->units);
+			Utilities::strcpy_safe(unit, MAX_LENGTH, master_isotope_ptr->units);
 		}
 		return string_duplicate(unit);
 	}
diff --git a/phreeqcpp/common/Utils.cxx b/phreeqcpp/common/Utils.cxx
index 72fc8c2d..1eafd439 100644
--- a/phreeqcpp/common/Utils.cxx
+++ b/phreeqcpp/common/Utils.cxx
@@ -181,6 +181,57 @@ Utilities::safe_exp(LDBLE t)
 	}
 	return exp(t);
 }
+size_t Utilities::
+strcpy_safe(char* dest, size_t max, const char* src)
+{
+	size_t lsrc = 0;
+	try
+	{
+		if (dest == nullptr || src == nullptr)
+		{
+			std::cerr << "nullptr in Utilities::strcpy_safe." << std::endl;
+			throw;
+		}
+		lsrc = strlen(src);
+		if (lsrc + 1 > max)
+		{
+			std::cerr << "Buffer overrun in Utilities::strcpy_safe." << std::endl;
+			throw;
+		}
+		memcpy(dest, src, (lsrc + 1) * sizeof(char));
+	}
+	catch (...)
+	{
+		throw;
+	}
+	return lsrc;
+}
+size_t Utilities::
+strcat_safe(char* dest, size_t max, const char* src)
+{
+	size_t ldest = 0, lsrc = 0;
+	try
+	{
+		if (dest == nullptr || src == nullptr)
+		{
+			std::cerr << "nullptr in Utilities::strcat_safe." << std::endl;
+			throw;
+		}
+		lsrc = strlen(src);
+		ldest = strlen(dest);
+		if (ldest + lsrc + 1 > max)
+		{
+			std::cerr << "Buffer overrun in Utilities::strcat_safe." << std::endl;
+			throw;
+		}
+		memcpy(&dest[ldest], src, (lsrc + 1) * sizeof(char));
+	}
+	catch (...)
+	{
+		throw;
+	}
+	return ldest + lsrc;
+}
 //+NAN LDBLE: 7ff8000000000000
 //-NAN LDBLE: fff8000000000000
 /*
diff --git a/phreeqcpp/common/Utils.h b/phreeqcpp/common/Utils.h
index 74997731..3eb93676 100644
--- a/phreeqcpp/common/Utils.h
+++ b/phreeqcpp/common/Utils.h
@@ -20,7 +20,8 @@ namespace Utilities
 	void str_toupper(std::string & str);
 	std::string pad_right(const std::string & str, size_t l);
 	bool replace(const char *str1, const char *str2, std::string & str);
-
+	size_t strcat_safe(char* dest, size_t max, const char* src);
+	size_t strcpy_safe(char* dest, size_t max, const char* src);
 	void squeeze_white(std::string & s_l);
 	double convert_time(double t, std::string in, std::string out);
 	LDBLE safe_exp(LDBLE t);
diff --git a/phreeqcpp/input.cpp b/phreeqcpp/input.cpp
index ee844ca0..7235f4ef 100644
--- a/phreeqcpp/input.cpp
+++ b/phreeqcpp/input.cpp
@@ -127,7 +127,7 @@ get_line(void)
 		if (line == NULL)
 			malloc_error();
 	}
-	strcpy_s(line, max_line, phrq_io->Get_m_line().c_str());
-	strcpy_s(line_save, max_line, phrq_io->Get_m_line_save().c_str());
+	Utilities::strcpy_safe(line, max_line, phrq_io->Get_m_line().c_str());
+	Utilities::strcpy_safe(line_save, max_line, phrq_io->Get_m_line_save().c_str());
 	return j;
 }
diff --git a/phreeqcpp/inverse.cpp b/phreeqcpp/inverse.cpp
index 7ecb66d4..a25b8a2c 100644
--- a/phreeqcpp/inverse.cpp
+++ b/phreeqcpp/inverse.cpp
@@ -54,10 +54,10 @@ inverse_models(void)
  */
 			if (inverse[n].pat != NULL)
 			{
-				strcpy_s(string, MAX_LENGTH, inverse[n].pat);
+				Utilities::strcat_safe(string, MAX_LENGTH, inverse[n].pat);
 				if (replace(".pat", ".pat", string) != TRUE)
 				{
-					strcat_s(string, strlen(string), ".pat");
+					Utilities::strcat_safe(string, strlen(string), ".pat");
 				}
 				netpath_file = fopen(string, "w");
 				if (netpath_file == NULL)
@@ -4174,11 +4174,11 @@ print_total_multi(FILE * l_netpath_file, cxxSolution *solution_ptr,
 	LDBLE sum;
 	int i, found;
 
-	strcpy_s(elts[0], MAX_LENGTH, elt0);
-	strcpy_s(elts[1], MAX_LENGTH, elt1);
-	strcpy_s(elts[2], MAX_LENGTH, elt2);
-	strcpy_s(elts[3], MAX_LENGTH, elt3);
-	strcpy_s(elts[4], MAX_LENGTH, elt4);
+	Utilities::strcat_safe(elts[0], MAX_LENGTH, elt0);
+	Utilities::strcat_safe(elts[1], MAX_LENGTH, elt1);
+	Utilities::strcat_safe(elts[2], MAX_LENGTH, elt2);
+	Utilities::strcat_safe(elts[3], MAX_LENGTH, elt3);
+	Utilities::strcat_safe(elts[4], MAX_LENGTH, elt4);
 
 
 	sum = 0;
diff --git a/phreeqcpp/isotopes.cpp b/phreeqcpp/isotopes.cpp
index e6900c98..316fdef5 100644
--- a/phreeqcpp/isotopes.cpp
+++ b/phreeqcpp/isotopes.cpp
@@ -1,6 +1,7 @@
 #include "Phreeqc.h"
 #include "phqalloc.h"
 #include "Solution.h"
+#include "Utils.h"
 
 #if defined(PHREEQCI_GUI)
 #ifdef _DEBUG
@@ -982,7 +983,7 @@ print_isotope_ratios(void)
 		/*
 		 *  Print isotope ratio
 		 */
-		strcpy_s(token, MAX_LENGTH, isotope_ratio[j]->name);
+		Utilities::strcpy_safe(token, MAX_LENGTH, isotope_ratio[j]->name);
 		while (replace("_", " ", token) == TRUE);
 		output_msg(sformatf( "     %-20s\t%12.5e\t%15.5g  %-10s\n",
 				   token, (double) isotope_ratio[j]->ratio,
@@ -1045,7 +1046,7 @@ print_isotope_alphas(void)
 		/*
 		 *  Print isotope ratio
 		 */
-		strcpy_s(token, MAX_LENGTH, isotope_alpha[j]->name);
+		Utilities::strcpy_safe(token, MAX_LENGTH, isotope_alpha[j]->name);
 		while (replace("_", " ", token) == TRUE);
 		if (isotope_alpha[j]->named_logk != NULL)
 		{
diff --git a/phreeqcpp/nvector_serial.cpp b/phreeqcpp/nvector_serial.cpp
index 5c1ddfaf..4227b899 100644
--- a/phreeqcpp/nvector_serial.cpp
+++ b/phreeqcpp/nvector_serial.cpp
@@ -67,6 +67,7 @@
 #include "nvector_serial.h"
 #include "sundialstypes.h"
 #include "sundialsmath.h"
+#include "Utils.h"
 
 /* WARNING don`t include any headers below here */
 
@@ -173,7 +174,7 @@ M_EnvInit_Serial(integertype vec_length)
 	me->ops->nvprint = N_VPrint_Serial;
 
 	/* Attach ID tag */
-	strcpy_s(me->tag, 8, ID_TAG_S);
+	Utilities::strcpy_safe(me->tag, 8, ID_TAG_S);
 
 	return (me);
 
diff --git a/phreeqcpp/parse.cpp b/phreeqcpp/parse.cpp
index 2fed3fe5..96b78acc 100644
--- a/phreeqcpp/parse.cpp
+++ b/phreeqcpp/parse.cpp
@@ -1,5 +1,6 @@
 #include "Phreeqc.h"
 #include "phqalloc.h"
+#include "Utils.h"
 
 #if defined(PHREEQCI_GUI)
 #ifdef _DEBUG
@@ -133,7 +134,7 @@ parse_eq(char* eqn, std::vector<class elt_list>& new_elt_list, int association)
 	 *   Get elements in species or mineral formula
 	 */
 	count_elts = 0;
-	strcpy_s(token, MAX_LENGTH, trxn.token[0].name);
+	Utilities::strcpy_safe(token, MAX_LENGTH, trxn.token[0].name);
 	replace("(s)", "", token);
 	replace("(S)", "", token);
 	replace("(g)", "", token);
diff --git a/phreeqcpp/print.cpp b/phreeqcpp/print.cpp
index a0c51b9c..e372db9b 100644
--- a/phreeqcpp/print.cpp
+++ b/phreeqcpp/print.cpp
@@ -321,7 +321,7 @@ print_diffuse_layer(cxxSurfaceCharge *charge_ptr)
 			add_elt_list(s_x[j]->next_elt, moles_surface);
 		}
 		/*
-			strcpy_s(token, MAX_LENGTH, s_h2o->name);
+			Utilities::strcpy_safe(token, MAX_LENGTH, s_h2o->name);
 			ptr = &(token[0]);
 			get_elts_in_species (&ptr, mass_water_surface / gfw_water);
 			*/
@@ -427,9 +427,9 @@ print_eh(void)
 /*
  *   Print result
  */
-			strcpy_s(token, MAX_LENGTH, master[i]->elt->name);
-			strcat_s(token, MAX_LENGTH, "/");
-			strcat_s(token, MAX_LENGTH, master[k]->elt->name);
+			Utilities::strcpy_safe(token, MAX_LENGTH, master[i]->elt->name);
+			Utilities::strcat_safe(token, MAX_LENGTH, "/");
+			Utilities::strcat_safe(token, MAX_LENGTH, master[k]->elt->name);
 			output_msg(sformatf("\t%-15s%12.4f%12.4f\n", token,
 					   (double) pe, (double) eh));
 		}
@@ -2904,34 +2904,34 @@ punch_identifiers(void)
 		switch (state)
 		{
 		case 0:
-			 strcpy_s(token, MAX_LENGTH, "init");
+			 Utilities::strcpy_safe(token, MAX_LENGTH, "init");
 			break;
 		case 1:
-			 strcpy_s(token, MAX_LENGTH, "i_soln");
+			 Utilities::strcpy_safe(token, MAX_LENGTH, "i_soln");
 			break;
 		case 2:
-			 strcpy_s(token, MAX_LENGTH, "i_exch");
+			 Utilities::strcpy_safe(token, MAX_LENGTH, "i_exch");
 			break;
 		case 3:
-			 strcpy_s(token, MAX_LENGTH, "i_surf");
+			 Utilities::strcpy_safe(token, MAX_LENGTH, "i_surf");
 			break;
 		case 4:
-			 strcpy_s(token, MAX_LENGTH, "i_gas");
+			 Utilities::strcpy_safe(token, MAX_LENGTH, "i_gas");
 			break;
 		case 5:
-			 strcpy_s(token, MAX_LENGTH, "react");
+			 Utilities::strcpy_safe(token, MAX_LENGTH, "react");
 			break;
 		case 6:
-			 strcpy_s(token, MAX_LENGTH, "inverse");
+			 Utilities::strcpy_safe(token, MAX_LENGTH, "inverse");
 			break;
 		case 7:
-			 strcpy_s(token, MAX_LENGTH, "advect");
+			 Utilities::strcpy_safe(token, MAX_LENGTH, "advect");
 			break;
 		case 8:
-			 strcpy_s(token, MAX_LENGTH, "transp");
+			 Utilities::strcpy_safe(token, MAX_LENGTH, "transp");
 			break;
 		default:
-			 strcpy_s(token, MAX_LENGTH, "unknown");
+			 Utilities::strcpy_safe(token, MAX_LENGTH, "unknown");
 			break;
 		}
 		fpunchf(PHAST_NULL("state"), sformat, token);
diff --git a/phreeqcpp/read.cpp b/phreeqcpp/read.cpp
index 663b0eb0..2ac1bea7 100644
--- a/phreeqcpp/read.cpp
+++ b/phreeqcpp/read.cpp
@@ -1097,7 +1097,7 @@ read_exchange_master_species(void)
 		   if (token[0] == '[') {
 		   cptr1 = token;
 		   get_elt(&cptr, element, &l);
-		   strcpy_s(token, MAX_LENGTH, element);
+		   Utilities::strcpy_safe(token, MAX_LENGTH, element);
 		   }
 		 */
 		replace("(+", "(", token);
@@ -1752,7 +1752,7 @@ read_inv_phases(class inverse *inverse_ptr, const char* cptr)
 		j = copy_token(token, &cptr, &l);
 		if (j == EMPTY)
 			break;
-		strcpy_s(token1, MAX_LENGTH, token);
+		Utilities::strcpy_safe(token1, MAX_LENGTH, token);
 		str_tolower(token1);
 		if (token1[0] == 'p')
 		{
@@ -3107,7 +3107,7 @@ read_master_species(void)
 		   if (token[0] == '[') {
 		   cptr1 = token;
 		   get_elt(&cptr, element, &l);
-		   strcpy_s(token, MAX_LENGTH, element);
+		   Utilities::strcpy_safe(token, MAX_LENGTH, element);
 		   }
 		 */
 		replace("(+", "(", token);
@@ -3726,7 +3726,7 @@ read_phases(void)
 			/*
 			 *   Get pointer to each species in the reaction, store new species if necessary
 			 */
-			strcpy_s(token1, MAX_LENGTH, trxn.token[0].name);
+			Utilities::strcpy_safe(token1, MAX_LENGTH, trxn.token[0].name);
 			replace("(g)", "", token1);
 			replace("(s)", "", token1);
 			replace("(G)", "", token1);
@@ -3739,7 +3739,7 @@ read_phases(void)
 					(strstr(trxn.token[i].name, "(S)") == NULL) &&
 					(strstr(trxn.token[i].name, "(G)") == NULL))
 				{
-					strcpy_s(token1, MAX_LENGTH, trxn.token[i].name);
+					Utilities::strcpy_safe(token1, MAX_LENGTH, trxn.token[i].name);
 					replace("(aq)", "", token1);
 					replace("(AQ)", "", token1);
 					replace("H2O(l)", "H2O", token1);
@@ -5737,7 +5737,7 @@ read_use(void)
 /*
  *   Read number
  */
-	strcpy_s(token1, MAX_LENGTH, token);
+	Utilities::strcpy_safe(token1, MAX_LENGTH, token);
 	for (;;)
 	{
 		i = copy_token(token, &cptr, &l);
@@ -7013,16 +7013,16 @@ read_surface_master_species(void)
 				master[count_master]->s = s_store(token1.c_str(), l_z, FALSE);
 			}
 			master[count_master]->primary = TRUE;
-			 strcpy_s(token, MAX_LENGTH, master[count_master]->elt->name);
+			 Utilities::strcpy_safe(token, MAX_LENGTH, master[count_master]->elt->name);
 			count_master++;
 			/*
 			 *   Save values in master and species structure for surface psi
 			 */
-			strcpy_s(token1, MAX_LENGTH, token);
+			Utilities::strcpy_safe(token1, MAX_LENGTH, token);
 			replace("_", " ", token1);
 			cptr1 = token1;
 			copy_token(token, &cptr1, &l);
-			strcat_s(token, MAX_LENGTH, "_psi");
+			Utilities::strcat_safe(token, MAX_LENGTH, "_psi");
 			add_psi_master_species(token);
 			opt_save = OPTION_DEFAULT;
 			break;
@@ -7043,7 +7043,7 @@ add_psi_master_species(char *token)
 	const char* cptr;
 	char token1[MAX_LENGTH] = "";
 	int i, n, plane;
-	strcpy_s(token1, MAX_LENGTH, token);
+	Utilities::strcpy_safe(token1, MAX_LENGTH, token);
 	for (plane = SURF_PSI; plane <= SURF_PSI2; plane++)
 	{
 		strcpy(token, token1);
@@ -9480,7 +9480,7 @@ read_copy(void)
 	switch (next_keyword)
 	{
 	case Keywords::KEY_NONE:					/* Have not read line with keyword */
-		strcpy_s(nonkeyword, MAX_LENGTH, token);
+		Utilities::strcpy_safe(nonkeyword, MAX_LENGTH, token);
 		break;
 	case Keywords::KEY_SOLUTION:				/* Solution */
 	case Keywords::KEY_EQUILIBRIUM_PHASES:		/* Pure phases */
@@ -9507,7 +9507,7 @@ read_copy(void)
 /*
  *   Read source index
  */
-	strcpy_s(token1, MAX_LENGTH, token);
+	Utilities::strcpy_safe(token1, MAX_LENGTH, token);
 	i = copy_token(token, &cptr, &l);
 	if (i == DIGIT)
 	{
@@ -9727,8 +9727,8 @@ cleanup_after_parser(CParser &parser)
 	// check_key sets next_keyword
 	if (parser.get_m_line_type() == PHRQ_io::LT_EOF)
 	{
-		strcpy_s(line, max_line, "");
-		strcpy_s(line_save, max_line, "");
+		Utilities::strcpy_safe(line, max_line, "");
+		Utilities::strcpy_safe(line_save, max_line, "");
 		next_keyword = Keywords::KEY_END;
 		return(TRUE); 
 	}
@@ -9750,8 +9750,8 @@ cleanup_after_parser(CParser &parser)
 		if (line == NULL)
 			malloc_error();
 	}
-	strcpy_s(line, max_line, parser.line().c_str());
-	strcpy_s(line_save, max_line, parser.line_save().c_str());
+	Utilities::strcpy_safe(line, max_line, parser.line().c_str());
+	Utilities::strcpy_safe(line_save, max_line, parser.line_save().c_str());
 	return return_value;
 }
 /* ---------------------------------------------------------------------- */
diff --git a/phreeqcpp/step.cpp b/phreeqcpp/step.cpp
index fcef4671..bd960b36 100644
--- a/phreeqcpp/step.cpp
+++ b/phreeqcpp/step.cpp
@@ -707,13 +707,13 @@ add_pp_assemblage(cxxPPassemblage *pp_assemblage_ptr)
 		comp_ptr->Set_delta(0.0);
 		if (comp_ptr->Get_add_formula().size() > 0)
 		{
-			strcpy_s(token, MAX_LENGTH, comp_ptr->Get_add_formula().c_str());
+			Utilities::strcpy_safe(token, MAX_LENGTH, comp_ptr->Get_add_formula().c_str());
 			cptr = &(token[0]);
 			get_elts_in_species(&cptr, 1.0);
 		}
 		else
 		{
-			strcpy_s(token, MAX_LENGTH, phase_ptr->formula);
+			Utilities::strcpy_safe(token, MAX_LENGTH, phase_ptr->formula);
 			add_elt_list(phase_ptr->next_elt, 1.0);
 		}
 		if (comp_ptr->Get_moles() > 0.0)
diff --git a/phreeqcpp/tally.cpp b/phreeqcpp/tally.cpp
index 98dc009d..5f703e93 100644
--- a/phreeqcpp/tally.cpp
+++ b/phreeqcpp/tally.cpp
@@ -914,13 +914,13 @@ build_tally_table(void)
 				paren_count = 0;
 				if (comp_ptr->Get_add_formula().size() > 0)
 				{
-					strcpy_s(token, MAX_LENGTH, comp_ptr->Get_add_formula().c_str());
+					Utilities::strcpy_safe(token, MAX_LENGTH, comp_ptr->Get_add_formula().c_str());
 					cptr = &(token[0]);
 					get_elts_in_species(&cptr, 1.0);
 				}
 				else
 				{
-					strcpy_s(token, MAX_LENGTH, phase_ptr->formula);
+					Utilities::strcpy_safe(token, MAX_LENGTH, phase_ptr->formula);
 					add_elt_list(phase_ptr->next_elt, 1.0);
 				}
 				elt_list_combine();
@@ -971,7 +971,7 @@ build_tally_table(void)
 					tally_table[n].type = Ss_phase;
 					count_elts = 0;
 					paren_count = 0;
-					strcpy_s(token, MAX_LENGTH, phase_ptr->formula);
+					Utilities::strcpy_safe(token, MAX_LENGTH, phase_ptr->formula);
 					add_elt_list(phase_ptr->next_elt, 1.0);
 					elt_list_combine();
 					tally_table[n].formula = elt_list_vsave();
@@ -1019,7 +1019,7 @@ build_tally_table(void)
 				phase_ptr = NULL;
 				if (kinetics_comp_ptr->Get_namecoef().size() == 1)
 				{
-					strcpy_s(token, MAX_LENGTH, kinetics_comp_ptr->Get_namecoef().begin()->first.c_str());
+					Utilities::strcpy_safe(token, MAX_LENGTH, kinetics_comp_ptr->Get_namecoef().begin()->first.c_str());
 					phase_ptr = phase_bsearch(token, &p, FALSE);
 				}
 				if (phase_ptr != NULL)
diff --git a/phreeqcpp/tidy.cpp b/phreeqcpp/tidy.cpp
index f9d9228e..5769b4f5 100644
--- a/phreeqcpp/tidy.cpp
+++ b/phreeqcpp/tidy.cpp
@@ -819,7 +819,7 @@ replace_solids_gases(void)
 				/* try phase name without (g) or  (s) */
 				if (phase_ptr == NULL)
 				{
-					strcpy_s(token, MAX_LENGTH, token_ptr->name);
+					Utilities::strcpy_safe(token, MAX_LENGTH, token_ptr->name);
 					replace("(g)", "", token);
 					replace("(s)", "", token);
 					replace("(G)", "", token);
@@ -2013,8 +2013,8 @@ tidy_punch(void)
 					" %s.", pair_ref.first.c_str());
 				warning_msg(error_string);
 			}
-			// strcpy_s(token, MAX_LENGTH, "m_");
-			//strcat_s(token, punch.molalities[i].name);
+			// Utilities::strcpy_safe(token, MAX_LENGTH, "m_");
+			//Utilities::strcat_safe(token, punch.molalities[i].name);
 			//fpunchf_heading(sformatf("%*s\t", l, token));
 			//if (punch.molalities[i].s == NULL)
 			//{
@@ -2039,8 +2039,8 @@ tidy_punch(void)
 					" %s.", pair_ref.first.c_str());
 				warning_msg(error_string);
 			}
-			// strcpy_s(token, MAX_LENGTH, "la_");
-			//strcat_s(token, punch.activities[i].name);
+			// Utilities::strcpy_safe(token, MAX_LENGTH, "la_");
+			//Utilities::strcat_safe(token, punch.activities[i].name);
 			//fpunchf_heading(sformatf("%*s\t", l, token));
 			//if (punch.activities[i].s == NULL)
 			//{
@@ -2066,8 +2066,8 @@ tidy_punch(void)
 					" %s.", pair_ref.first.c_str());
 				warning_msg(error_string);
 			}
-			// strcpy_s(token, MAX_LENGTH, "d_");
-			//strcat_s(token, punch.pure_phases[i].name);
+			// Utilities::strcpy_safe(token, MAX_LENGTH, "d_");
+			//Utilities::strcat_safe(token, punch.pure_phases[i].name);
 			//fpunchf_heading(sformatf("%*s\t", l, punch.pure_phases[i].name));
 			//fpunchf_heading(sformatf("%*s\t", l, token));
 			//if (punch.pure_phases[i].phase == NULL)
@@ -2093,8 +2093,8 @@ tidy_punch(void)
 					" %s.", pair_ref.first.c_str());
 				warning_msg(error_string);
 			}
-			// strcpy_s(token, MAX_LENGTH, "si_");
-			//strcat_s(token, punch.si[i].name);
+			// Utilities::strcpy_safe(token, MAX_LENGTH, "si_");
+			//Utilities::strcat_safe(token, punch.si[i].name);
 			//fpunchf_heading(sformatf("%*s\t", l, token));
 			//if (punch.si[i].phase == NULL)
 			//{
@@ -2126,8 +2126,8 @@ tidy_punch(void)
 					" %s.", pair_ref.first.c_str());
 				warning_msg(error_string);
 			}
-			// strcpy_s(token, MAX_LENGTH, "g_");
-			//strcat_s(token, punch.gases[i].name);
+			// Utilities::strcpy_safe(token, MAX_LENGTH, "g_");
+			//Utilities::strcat_safe(token, punch.gases[i].name);
 			//fpunchf_heading(sformatf("%*s\t", l, token));
 			//if (punch.gases[i].phase == NULL)
 			//{
@@ -2149,11 +2149,11 @@ tidy_punch(void)
 			name = "dk_";
 			name.append(pair_ref.first);
 			fpunchf_heading(sformatf("%*s\t", l, name.c_str()));
-			// strcpy_s(token, MAX_LENGTH, "k_");
-			//strcat_s(token, punch.kinetics[i].name);
+			// Utilities::strcpy_safe(token, MAX_LENGTH, "k_");
+			//Utilities::strcat_safe(token, punch.kinetics[i].name);
 			//fpunchf_heading(sformatf("%*s\t", l, token));
-			// strcpy_s(token, MAX_LENGTH, "dk_");
-			//strcat_s(token, punch.kinetics[i].name);
+			// Utilities::strcpy_safe(token, MAX_LENGTH, "dk_");
+			//Utilities::strcat_safe(token, punch.kinetics[i].name);
 			//fpunchf_heading(sformatf("%*s\t", l, token));
 		}
 
@@ -2166,8 +2166,8 @@ tidy_punch(void)
 			std::string name = "s_";
 			name.append(pair_ref.first);
 			fpunchf_heading(sformatf("%*s\t", l, name.c_str()));
-			// strcpy_s(token, MAX_LENGTH, "s_");
-			//strcat_s(token, punch.s_s[i].name);
+			// Utilities::strcpy_safe(token, MAX_LENGTH, "s_");
+			//Utilities::strcat_safe(token, punch.s_s[i].name);
 			//fpunchf_heading(sformatf("%*s\t", l, token));
 		}
 
@@ -2196,8 +2196,8 @@ tidy_punch(void)
 			//		punch.isotopes[i].name, punch.isotopes[i].name);
 			//	warning_msg(error_string);
 			//}
-			// strcpy_s(token, MAX_LENGTH, "I_");
-			//strcat_s(token, punch.isotopes[i].name);
+			// Utilities::strcpy_safe(token, MAX_LENGTH, "I_");
+			//Utilities::strcat_safe(token, punch.isotopes[i].name);
 			//fpunchf_heading(sformatf("%*s\t", l, token));
 		}
 
@@ -2227,8 +2227,8 @@ tidy_punch(void)
 			//		punch.calculate_values[i].name);
 			//	warning_msg(error_string);
 			//}
-			// strcpy_s(token, MAX_LENGTH, "V_");
-			//strcat_s(token, punch.calculate_values[i].name);
+			// Utilities::strcpy_safe(token, MAX_LENGTH, "V_");
+			//Utilities::strcat_safe(token, punch.calculate_values[i].name);
 			//fpunchf_heading(sformatf("%*s\t", l, token));
 		}
 
diff --git a/phreeqcpp/transport.cpp b/phreeqcpp/transport.cpp
index 17c8bd35..0bd3d649 100644
--- a/phreeqcpp/transport.cpp
+++ b/phreeqcpp/transport.cpp
@@ -1784,7 +1784,7 @@ set_initial_moles(int i)
 		cxxExchComp comp;
 		count_elts = 0;
 		paren_count = 0;
-		strcpy_s(token, MAX_LENGTH, "X");
+		Utilities::strcpy_safe(token, MAX_LENGTH, "X");
 		cptr = token;
 		get_elts_in_species(&cptr, 2e-10);
 		cptr = token;
diff --git a/phreeqcpp/utilities.cpp b/phreeqcpp/utilities.cpp
index 8f18a74f..79dfae7f 100644
--- a/phreeqcpp/utilities.cpp
+++ b/phreeqcpp/utilities.cpp
@@ -233,7 +233,7 @@ compute_gfw(const char *string, LDBLE * gfw)
 
 	count_elts = 0;
 	paren_count = 0;
-	strcpy_s(token, MAX_LENGTH, string);
+	Utilities::strcpy_safe(token, MAX_LENGTH, string);
 	cptr = token;
 	if (get_elts_in_species(&cptr, 1.0) == ERROR)
 	{
@@ -654,7 +654,7 @@ print_centered(const char *string)
 	for (i = 0; i < l1; i++)
 		token[i] = '-';
 	token[i] = '\0';
-	strcat_s(token, MAX_LENGTH, string);
+	Utilities::strcat_safe(token, MAX_LENGTH, string);
 	for (i = 0; i < l2; i++)
 		token[i + l1 + l] = '-';
 	token[79] = '\0';

From 81f180a069285bcb4d180c860664b4b2a193854d Mon Sep 17 00:00:00 2001
From: David Parkhurst <dlparkhurst@gmail.com>
Date: Tue, 14 Nov 2023 22:37:11 -0700
Subject: [PATCH 107/384] Fixed bugs in inverse

---
 phreeqcpp/inverse.cpp | 16 ++++++++--------
 1 file changed, 8 insertions(+), 8 deletions(-)

diff --git a/phreeqcpp/inverse.cpp b/phreeqcpp/inverse.cpp
index a25b8a2c..9e5c1ccb 100644
--- a/phreeqcpp/inverse.cpp
+++ b/phreeqcpp/inverse.cpp
@@ -31,7 +31,7 @@ inverse_models(void)
  *   for any marked "new".
  */
 	int n/*, print1*/;
-	char string[MAX_LENGTH];
+	char string[MAX_LENGTH] = "";
 	if (count_inverse <= 0) return OK;
 	// Revert to previous headings after inverse modeling
 	std::vector<std::string> old_headings;
@@ -54,10 +54,10 @@ inverse_models(void)
  */
 			if (inverse[n].pat != NULL)
 			{
-				Utilities::strcat_safe(string, MAX_LENGTH, inverse[n].pat);
+				Utilities::strcpy_safe(string, MAX_LENGTH, inverse[n].pat);
 				if (replace(".pat", ".pat", string) != TRUE)
 				{
-					Utilities::strcat_safe(string, strlen(string), ".pat");
+					Utilities::strcat_safe(string, MAX_LENGTH, ".pat");
 				}
 				netpath_file = fopen(string, "w");
 				if (netpath_file == NULL)
@@ -4174,11 +4174,11 @@ print_total_multi(FILE * l_netpath_file, cxxSolution *solution_ptr,
 	LDBLE sum;
 	int i, found;
 
-	Utilities::strcat_safe(elts[0], MAX_LENGTH, elt0);
-	Utilities::strcat_safe(elts[1], MAX_LENGTH, elt1);
-	Utilities::strcat_safe(elts[2], MAX_LENGTH, elt2);
-	Utilities::strcat_safe(elts[3], MAX_LENGTH, elt3);
-	Utilities::strcat_safe(elts[4], MAX_LENGTH, elt4);
+	Utilities::strcpy_safe(elts[0], MAX_LENGTH, elt0);
+	Utilities::strcpy_safe(elts[1], MAX_LENGTH, elt1);
+	Utilities::strcpy_safe(elts[2], MAX_LENGTH, elt2);
+	Utilities::strcpy_safe(elts[3], MAX_LENGTH, elt3);
+	Utilities::strcpy_safe(elts[4], MAX_LENGTH, elt4);
 
 
 	sum = 0;

From e0447f7ad56fc91f0c37b79f3e895fd700f048a6 Mon Sep 17 00:00:00 2001
From: David Parkhurst <dlparkhurst@gmail.com>
Date: Wed, 15 Nov 2023 14:36:30 -0700
Subject: [PATCH 108/384] Minimum data base.

---
 minimum.dat | 66 +++++++++++++++++++++++++++++++++++++++++++++++++++++
 1 file changed, 66 insertions(+)
 create mode 100644 minimum.dat

diff --git a/minimum.dat b/minimum.dat
new file mode 100644
index 00000000..9234591c
--- /dev/null
+++ b/minimum.dat
@@ -0,0 +1,66 @@
+SOLUTION_MASTER_SPECIES
+H		H+	-1.0	H		1.008
+H(0)		H2	0	H
+H(1)		H+	-1.0	0           1
+E		e-	0	0.0		0
+O		H2O	0	O		16.0
+O(0)		O2	0	O
+O(-2)		H2O	0	0
+C		CO3-2	2.0	HCO3		12.0111       60                12
+Ca          Ca+2            0        40.08             40.08
+Al          Al+3             0        27               27
+Si          H4SiO4             0      SiO2      28.0843
+SOLUTION_SPECIES
+H+ = H+
+	-gamma	9.0	0
+	-dw	9.31e-9  1000  0.46  1e-10 # The dw parameters are defined in ref. 3.
+# Dw(TK) = 9.31e-9 * exp(1000 / TK - 1000 / 298.15) * viscos_0_25 / viscos_0_tc
+# Dw(I) = Dw(TK) * exp(-0.46 * DH_A * |z_H+| * I^0.5 / (1 + DH_B * I^0.5 * 1e-10 / (1 + I^0.75)))
+e- = e-
+H2O = H2O
+# H2O + 0.01e- = H2O-0.01; -log_k -9 # aids convergence
+Ca+2 = Ca+2
+	-gamma	5.0	0.1650
+	-dw	0.793e-9  97  3.4  24.6
+	-Vm  -0.3456  -7.252  6.149  -2.479  1.239  5  1.60  -57.1  -6.12e-3  1 # The apparent volume parameters are defined in ref. 1 & 2
+Al+3 = Al+3
+	-gamma	9.0	0
+	-dw	 0.559e-9
+	-Vm   -2.28  -17.1  10.9  -2.07  2.87  9  0  0  5.5e-3  1 # ref. 2 and Barta and Hepler, 1986, Can. J.C. 64, 353.
+H4SiO4 = H4SiO4
+	-dw	 1.10e-9
+	-Vm  10.5  1.7  20  -2.7  0.1291 # supcrt + 2*H2O in a1
+H2O = OH- + H+
+	-analytic  293.29227  0.1360833  -10576.913  -123.73158  0  -6.996455e-5
+	-gamma	3.5	0
+	-dw	 5.27e-9  548  0.52  1e-10
+	-Vm  -9.66  28.5  80.0 -22.9 1.89 0 1.09 0 0 1
+2 H2O = O2 + 4 H+ + 4 e-
+	-log_k	-86.08
+	-delta_h 134.79 kcal
+	-dw	 2.35e-9
+	-Vm  5.7889  6.3536  3.2528  -3.0417  -0.3943 # supcrt
+2 H+ + 2 e- = H2
+	-log_k	-3.15
+	-delta_h -1.759 kcal
+	-dw	 5.13e-9
+	-Vm 6.52  0.78  0.12 # supcrt
+CO3-2 = CO3-2
+	-gamma	5.4	0
+        -dw	0.955e-9  28.9  14.3  98.1
+	-Vm  8.69  -10.2  -20.31  -0.131  4.65  0  3.75  0  -4.04e-2  0.678
+CO3-2 + H+ = HCO3-
+	-log_k	10.329
+	-delta_h -3.561	kcal
+	-analytic  107.8871  0.03252849  -5151.79  -38.92561  563713.9
+	-gamma	5.4      0
+	-dw	1.18e-9  -182  0.351  -4.94
+	-Vm  9.03  -7.03e-2  -13.38  0  2.05  0  0  128  0  0.8242
+CO3-2 + 2 H+ = CO2 + H2O
+	-log_k	16.681
+	-delta_h -5.738	kcal
+	-analytic	464.1965	0.09344813	-26986.16	-165.75951	2248628.9
+	-dw	 1.92e-9  -120 # TK dependence from Cadogan et al. 2014, , JCED 59, 519
+	-Vm   7.29  0.92  2.07  -1.23  -1.60 # McBride et al. 2015, JCED 60, 171
+	-gamma 0 0.066 # Rumpf et al. 1994, J. Sol. Chem. 23, 431
+END

From ed1fbe949157f56f0799b2170ce207b7716a10f2 Mon Sep 17 00:00:00 2001
From: Darth Vader <darth@empire.com>
Date: Thu, 16 Nov 2023 05:06:27 +0000
Subject: [PATCH 109/384] Squashed 'phreeqcpp/' changes from bd2e2b6..625f6f1

625f6f1 Fixed bugs in inverse
ea9e0ef strcpy_safe and strcat_safe
9b06157 trying different header files
e890269 added <cstring>
c370c7b warnings, strcat, strcpy
14ed59f Try using goto(s)
d2d31d2 Try updated logical expression
d2a3eac Turn off optimizing on k_temp

git-subtree-dir: phreeqcpp
git-subtree-split: 625f6f14905e41a1130a3d0a217b8de478631aca
---
 NameDouble.cxx     |   2 +-
 PBasic.cpp         |  32 ++++++-----
 Phreeqc.cpp        |   3 +-
 Phreeqc.h          |   1 -
 System.cxx         |   8 +--
 basicsubs.cpp      |  88 ++++++++++++++----------------
 common/Utils.cxx   |  51 +++++++++++++++++
 common/Utils.h     |   3 +-
 input.cpp          |   7 ++-
 inverse.cpp        |  16 +++---
 isotopes.cpp       |   5 +-
 model.cpp          |   1 -
 nvector_serial.cpp |   3 +-
 parse.cpp          |   3 +-
 prep.cpp           |  11 +++-
 print.cpp          |  28 +++++-----
 read.cpp           |  35 ++++++------
 step.cpp           |   4 +-
 tally.cpp          |   8 +--
 tidy.cpp           |  42 +++++++-------
 transport.cpp      |   2 +-
 utilities.cpp      | 133 +--------------------------------------------
 22 files changed, 209 insertions(+), 277 deletions(-)

diff --git a/NameDouble.cxx b/NameDouble.cxx
index 3dcf9607..d9ceb6eb 100644
--- a/NameDouble.cxx
+++ b/NameDouble.cxx
@@ -406,7 +406,7 @@ cxxNameDouble::add(const char *token, LDBLE total)
 //
 {
 	char key[MAX_LENGTH];
-	strcpy(key, token);
+	Utilities::strcpy_safe(key, MAX_LENGTH, token);
 
 	cxxNameDouble::iterator current = (*this).find(key);
 	if (current != (*this).end())
diff --git a/PBasic.cpp b/PBasic.cpp
index a103b631..86c60359 100644
--- a/PBasic.cpp
+++ b/PBasic.cpp
@@ -550,7 +550,8 @@ numtostr(char * Result, LDBLE n)
     l_s[i] = '\0';
  * p2c: basic.p, line 248:
  * Note: Modification of string length may translate incorrectly [146] *
-     return strcpy(Result, strltrim(l_s));
+     Utilities::strcpy_safe(Result, MAX_LENGTH, strltrim(l_s));
+	 return Result;
   } */
 }
 
@@ -1746,16 +1747,16 @@ void PBasic::
 	snerr(const char * l_s)
 {
 	char str[MAX_LENGTH] = {0};
-	strcpy(str, "Syntax_error ");
+	Utilities::strcpy_safe(str, MAX_LENGTH, "Syntax_error ");
 	if (phreeqci_gui)
 	{
 		_ASSERTE(nIDErrPrompt == 0);
 		nIDErrPrompt = IDS_ERR_SYNTAX;
 	}
-	strcat(str, l_s);
-	strcat(str, " in line: ");
+	Utilities::strcat_safe(str, MAX_LENGTH, l_s);
+	Utilities::strcat_safe(str, MAX_LENGTH, " in line: ");
 	if (strcmp(inbuf, "run"))
-		strcat(str, inbuf);
+		Utilities::strcat_safe(str, MAX_LENGTH, inbuf);
 	errormsg(str);
 }
 
@@ -1763,16 +1764,16 @@ void PBasic::
 	tmerr(const char * l_s)
 {
 	char str[MAX_LENGTH] = {0};
-	strcpy(str, "Type mismatch error");
+	Utilities::strcpy_safe(str, MAX_LENGTH, "Type mismatch error");
 	if (phreeqci_gui)
 	{
 		_ASSERTE(nIDErrPrompt == 0);
 		nIDErrPrompt = IDS_ERR_MISMATCH;
 	}
-	strcat(str, l_s);
-	strcat(str, " in line: ");
+	Utilities::strcat_safe(str, MAX_LENGTH, l_s);
+	Utilities::strcat_safe(str, MAX_LENGTH, " in line: ");
 	if (strcmp(inbuf, "run"))
-		strcat(str, inbuf);
+		Utilities::strcat_safe(str, MAX_LENGTH, inbuf);
 	errormsg(str);
 }
 
@@ -1901,8 +1902,9 @@ require(int k, struct LOC_exec *LINK)
 		if (item == command_tokens.end())
 			snerr(": missing unknown command");
 		else {
-			strcpy(str, ": missing ");
-			snerr(strcat(str, item->first.c_str()));
+			Utilities::strcpy_safe(str, MAX_LENGTH, ": missing ");
+			Utilities::strcat_safe(str, MAX_LENGTH, item->first.c_str());
+			snerr(str);
 		}
 #if !defined(R_SO)
 		exit(4);
@@ -2544,7 +2546,7 @@ factor(struct LOC_exec * LINK)
 		size_t l = elt_name.size();
 		l = l < 256 ? 256 : l + 1;
 		char* token = (char*)PhreeqcPtr->PHRQ_malloc(l * sizeof(char));
-		strcpy(token, elt_name.c_str());
+		 Utilities::strcpy_safe(token, l, elt_name.c_str());
 		*elt_varrec->UU.U1.sval = token;
 	}
 	break;
@@ -6240,9 +6242,9 @@ exec(void)
 							_ASSERTE(nIDErrPrompt == 0);
 							nIDErrPrompt = IDS_ERR_ILLEGAL;
 						}
-						strcat(STR1, "Illegal command in line: ");
+						Utilities::strcat_safe(STR1, MAX_LENGTH, "Illegal command in line: ");
 						if (strcmp(inbuf, "run"))
-							strcat(STR1, inbuf);
+							Utilities::strcat_safe(STR1, MAX_LENGTH, inbuf);
 						errormsg(STR1);
 						break;
 					}
@@ -6392,7 +6394,7 @@ cmdplot_xy(struct LOC_exec *LINK)
 		n[i] = expr(LINK);
 		if (n[i].stringval)
 		{
-			strcpy(STR[i], n[i].UU.sval);
+			Utilities::strcpy_safe(STR[i], MAX_LENGTH, n[i].UU.sval);
 			PhreeqcPtr->PHRQ_free(n[i].UU.sval);
 		}
 		else
diff --git a/Phreeqc.cpp b/Phreeqc.cpp
index 00febed2..817bfa26 100644
--- a/Phreeqc.cpp
+++ b/Phreeqc.cpp
@@ -14,6 +14,7 @@
 #include "PBasic.h"
 #include "Temperature.h"
 #include "SSassemblage.h"
+#include "Utils.h"
 
 #if defined(PHREEQCI_GUI)
 #ifdef _DEBUG
@@ -173,7 +174,7 @@ size_t Phreeqc::list_components(std::list<std::string> &list_c)
 	{
 		if (it->first == "Charge") continue;
 		char string[MAX_LENGTH];
-		strcpy(string, it->first.c_str());
+		Utilities::strcpy_safe(string, MAX_LENGTH, it->first.c_str());
 		class master *master_ptr = master_bsearch_primary(string);
 		if (master_ptr == NULL) continue;
 		if (master_ptr->type != AQ) continue;
diff --git a/Phreeqc.h b/Phreeqc.h
index f2ad5d52..07283482 100644
--- a/Phreeqc.h
+++ b/Phreeqc.h
@@ -1036,7 +1036,6 @@ public:
 	int get_token(const char** eqnaddr, std::string& string, LDBLE* z, int* l);
 	int islegit(const char c);
 	void malloc_error(void);
-	int parse_couple(char* token);
 	int print_centered(const char* string);
 	static int replace(const char* str1, const char* str2, char* str);
 	static void replace(std::string &stds, const char* str1, const char* str2);
diff --git a/System.cxx b/System.cxx
index ebae0af7..1456f77f 100644
--- a/System.cxx
+++ b/System.cxx
@@ -14,7 +14,7 @@
 #include "cxxMix.h"
 #include "Reaction.h"
 #include "Temperature.h"
-
+#include "Utils.h"
 #if defined(PHREEQCI_GUI)
 #ifdef _DEBUG
 #define new DEBUG_NEW
@@ -66,11 +66,11 @@ cxxSystem::totalize(Phreeqc * phreeqc_ptr)
 	if (this->solution != NULL)
 	{
 		char token[MAX_LENGTH];
-		strcpy(token, "O");
+		Utilities::strcpy_safe(token, MAX_LENGTH, "O");
 		this->totals[token] = this->solution->Get_total_o();
-		strcpy(token, "H");
+		Utilities::strcpy_safe(token, MAX_LENGTH, "H");
 		this->totals[token] = this->solution->Get_total_h();
-		strcpy(token, "Charge");
+		Utilities::strcpy_safe(token, MAX_LENGTH, "Charge");
 		this->totals[token] = this->solution->Get_cb();
 		this->totals.add_extensive(this->solution->Get_totals(), 1.0);
 	}
diff --git a/basicsubs.cpp b/basicsubs.cpp
index 738c894a..bf545b4f 100644
--- a/basicsubs.cpp
+++ b/basicsubs.cpp
@@ -705,7 +705,7 @@ calc_logk_n(const char* name)
 	{
 		l_logk[i] = 0.0;
 	}
-	strcpy(token, name);
+	Utilities::strcpy_safe(token, MAX_LENGTH, name);
 	logk_ptr = logk_search(token);
 	if (logk_ptr != NULL)
 	{
@@ -730,7 +730,7 @@ calc_logk_p(const char* name)
 	LDBLE lk = -999.9;
 	LDBLE l_logk[MAX_LOG_K_INDICES];
 
-	strcpy(token, name);
+	Utilities::strcpy_safe(token, MAX_LENGTH, name);
 	phase_ptr = phase_bsearch(token, &j, FALSE);
 
 	if (phase_ptr != NULL)
@@ -769,7 +769,7 @@ calc_logk_s(const char* name)
 	class species* s_ptr;
 	LDBLE lk, l_logk[MAX_LOG_K_INDICES];
 
-	strcpy(token, name);
+	 Utilities::strcpy_safe(token, MAX_LENGTH, name);
 	s_ptr = s_search(token);
 	if (s_ptr != NULL)
 	{
@@ -797,7 +797,7 @@ dh_a0(const char* name)
 	class species* s_ptr;
 	double a = -999.99;
 
-	strcpy(token, name);
+	Utilities::strcpy_safe(token, MAX_LENGTH, name);
 	s_ptr = s_search(token);
 	if (s_ptr != NULL)
 	{
@@ -819,7 +819,7 @@ dh_bdot(const char* name)
 	}
 	else
 	{
-		strcpy(token, name);
+		Utilities::strcpy_safe(token, MAX_LENGTH, name);
 		s_ptr = s_search(token);
 		if (s_ptr != NULL)
 		{
@@ -839,7 +839,7 @@ calc_deltah_p(const char* name)
 	LDBLE lkm, lkp;
 	LDBLE l_logk[MAX_LOG_K_INDICES];
 	double dh = -999.99;
-	strcpy(token, name);
+	Utilities::strcpy_safe(token, MAX_LENGTH, name);
 	phase_ptr = phase_bsearch(token, &j, FALSE);
 
 	if (phase_ptr != NULL)
@@ -879,7 +879,7 @@ calc_deltah_s(const char* name)
 	class species* s_ptr;
 	LDBLE lkm, lkp, l_logk[MAX_LOG_K_INDICES];
 	double dh = -999.99;
-	strcpy(token, name);
+	Utilities::strcpy_safe(token, MAX_LENGTH, name);
 	s_ptr = s_search(token);
 	if (s_ptr != NULL)
 	{
@@ -929,7 +929,7 @@ calc_surface_charge(const char* surface_name)
 			if (token_ptr->s->type != SURF)
 				continue;
 			master_ptr = trxn.token[i].s->primary;
-			strcpy(token, master_ptr->elt->name);
+			Utilities::strcpy_safe(token, MAX_LENGTH, master_ptr->elt->name);
 			replace("_", " ", token);
 			cptr = token;
 			copy_token(token1, &cptr, &j);
@@ -1237,7 +1237,7 @@ calc_t_sc(const char* name)
 	char token[MAX_LENGTH];
 	class species* s_ptr;
 
-	strcpy(token, name);
+	Utilities::strcpy_safe(token, MAX_LENGTH, name);
 	s_ptr = s_search(token);
 	if (s_ptr != NULL && s_ptr->in)
 	{
@@ -1262,7 +1262,7 @@ calc_f_visc(const char* name)
 
 	if (print_viscosity)
 	{
-		strcpy(token, name);
+		Utilities::strcpy_safe(token, MAX_LENGTH, name);
 		s_ptr = s_search(token);
 		if (s_ptr != NULL && s_ptr->in)
 			return s_ptr->dw_t_visc;
@@ -2111,7 +2111,7 @@ match_elts_in_species(const char* name, const char* mytemplate)
 	char token1[MAX_LENGTH], template1[MAX_LENGTH], equal_list1[MAX_LENGTH];
 	char str[2];
 
-	strcpy(token, name);
+	Utilities::strcpy_safe(token, MAX_LENGTH, name);
 	squeeze_white(token);
 	replace("(+", "(", token);
 	if (strstr("token", "++") != NULL)
@@ -2168,7 +2168,7 @@ match_elts_in_species(const char* name, const char* mytemplate)
 	/*
 	 *  Replace elements with first of equivalent elements
 	 */
-	strcpy(template1, mytemplate);
+	Utilities::strcpy_safe(template1, MAX_LENGTH, mytemplate);
 	squeeze_white(template1);
 	cptr = template1;
 	while (extract_bracket(&cptr, equal_list) == TRUE)
@@ -2229,22 +2229,22 @@ match_elts_in_species(const char* name, const char* mytemplate)
 	token[0] = '\0';
 	for (i = 0; i < count_match_tokens; i++)
 	{
-		strcat(token, match_vector[i].first.c_str());
+		Utilities::strcat_safe(token, MAX_LENGTH, match_vector[i].first.c_str());
 		if (match_vector[i].second != 1.0)
 		{
 			snprintf(token1, sizeof(token1), "%g", (double)match_vector[i].second);
-			strcat(token, token1);
+			Utilities::strcat_safe(token, MAX_LENGTH, token1);
 		}
 	}
 	/*
 	 *  Write a template name using first of equivalent elements
 	 */
-	strcpy(template1, mytemplate);
+	Utilities::strcpy_safe(template1, MAX_LENGTH, mytemplate);
 	squeeze_white(template1);
 	cptr = template1;
 	while (extract_bracket(&cptr, equal_list) == TRUE)
 	{
-		strcpy(equal_list1, equal_list);
+		Utilities::strcpy_safe(equal_list1, MAX_LENGTH, equal_list);
 		replace("{", "", equal_list);
 		replace("}", "", equal_list);
 		while (replace(",", " ", equal_list) == TRUE);
@@ -2410,10 +2410,6 @@ surf_total(const char* total_name, const char* surface_name)
 		{
 			if (s_x[j]->next_elt[i].elt->master->type != SURF) continue;
 
-			//strcpy(token, s_x[j]->next_elt[i].elt->name);
-			//replace("_", " ", token);
-			//cptr = token;
-			//copy_token(name, &cptr, &k);
 			token = s_x[j]->next_elt[i].elt->name;
 			replace("_", " ", token);
 			std::string::iterator b = token.begin();
@@ -2512,7 +2508,7 @@ surf_total_no_redox(const char* total_name, const char* surface_name)
 	{
 		if (x[j]->type != SURFACE)
 			continue;
-		strcpy(token, x[j]->master[0]->elt->name);
+		Utilities::strcpy_safe(token, MAX_LENGTH, x[j]->master[0]->elt->name);
 		replace("_", " ", token);
 		cptr = token;
 		copy_token(name, &cptr, &k);
@@ -2528,7 +2524,7 @@ surf_total_no_redox(const char* total_name, const char* surface_name)
 	}
 	if (j >= count_unknowns)
 		return (0);
-	strcpy(surface_name_local, name);
+	Utilities::strcpy_safe(surface_name_local, MAX_LENGTH, name);
 	/*
 	 *   find total moles of each element in diffuse layer...
 	 */
@@ -2542,7 +2538,7 @@ surf_total_no_redox(const char* total_name, const char* surface_name)
 		{
 			if (s_x[j]->next_elt[i].elt->master->type != SURF) continue;
 
-			strcpy(token, s_x[j]->next_elt[i].elt->name);
+			Utilities::strcpy_safe(token, MAX_LENGTH, s_x[j]->next_elt[i].elt->name);
 			replace("_", " ", token);
 			cptr = token;
 			copy_token(name, &cptr, &k);
@@ -2792,7 +2788,7 @@ edl_species(const char* surf_name, LDBLE * count, char*** names, LDBLE * *moles,
 	if (names == NULL)
 		malloc_error();
 	*moles = (LDBLE*)PHRQ_malloc((sys.size() + 1) * sizeof(LDBLE));
-	if (moles == NULL)
+	if (*moles == NULL)
 		malloc_error();
 
 	(*names)[0] = NULL;
@@ -2886,13 +2882,13 @@ system_total(const char* total_name, LDBLE * count, char*** names,
 	 */
 	size_t count_sys = sys.size();
 	*names = (char**)PHRQ_malloc((count_sys + 1) * sizeof(char*));
-	if (names == NULL)
+	if (*names == NULL)
 		malloc_error();
 	*types = (char**)PHRQ_malloc((count_sys + 1) * sizeof(char*));
-	if (types == NULL)
+	if (*types == NULL)
 		malloc_error();
 	*moles = (LDBLE*)PHRQ_malloc((count_sys + 1) * sizeof(LDBLE));
-	if (moles == NULL)
+	if (*moles == NULL)
 		malloc_error();
 
 	(*names)[0] = NULL;
@@ -3126,7 +3122,7 @@ system_total_elements(void)
 		{
 			t = master_ptr->total;
 		}
-		strcpy(name, master[i]->elt->name);
+		Utilities::strcpy_safe(name, MAX_LENGTH, master[i]->elt->name);
 		count_sys = sys.size();
 		sys.resize(count_sys + 1);
 		sys[count_sys].name = string_duplicate(name);
@@ -3173,7 +3169,7 @@ system_total_si(void)
 			iap += rxn_ptr->s->la * rxn_ptr->coef;
 		}
 		si = -phases[i]->lk + iap;
-		strcpy(name, phases[i]->name);
+		Utilities::strcpy_safe(name, MAX_LENGTH, phases[i]->name);
 		size_t count_sys = sys.size();
 		sys.resize(count_sys + 1);
 		sys[count_sys].name = string_duplicate(name);
@@ -3491,7 +3487,7 @@ system_total_elt(const char* total_name)
 				{
 					size_t count_sys = sys.size();
 					sys.resize(count_sys + 1);
-					strcpy(name, x[k]->master[0]->elt->name);
+					Utilities::strcpy_safe(name, MAX_LENGTH, x[k]->master[0]->elt->name);
 					replace("_psi", "", name);
 					sys[count_sys].name = string_duplicate(name);
 					sys[count_sys].moles = elt_list[j].coef;
@@ -3736,7 +3732,7 @@ system_total_elt_secondary(const char* total_name)
 				}
 				if (l >= count_elts)
 					continue;
-				strcpy(name, x[k]->master[0]->elt->name);
+				Utilities::strcpy_safe(name, MAX_LENGTH, x[k]->master[0]->elt->name);
 				replace("_psi", "", name);
 				size_t count_sys = sys.size();
 				sys.resize(count_sys + 1);
@@ -4051,8 +4047,8 @@ iso_value(const char* total_name)
 	int j;
 	char token[MAX_LENGTH];
 	char my_total_name[MAX_LENGTH];
-	strcpy(token, "");
-	strcpy(my_total_name, total_name);
+	Utilities::strcpy_safe(token, MAX_LENGTH, "");
+	Utilities::strcpy_safe(my_total_name, MAX_LENGTH, total_name);
 	while (replace(" ", "_", my_total_name));
 	for (j = 0; j < (int)isotope_ratio.size(); j++)
 	{
@@ -4062,12 +4058,12 @@ iso_value(const char* total_name)
 			continue;
 		return (isotope_ratio[j]->converted_ratio);
 	}
-	strcpy(my_total_name, total_name);
+	Utilities::strcpy_safe(my_total_name, MAX_LENGTH, total_name);
 	while (replace("[", "", my_total_name));
 	while (replace("]", "", my_total_name));
-	strcat(token, "R(");
-	strcat(token, my_total_name);
-	strcat(token, ")");
+	Utilities::strcat_safe(token, MAX_LENGTH, "R(");
+	Utilities::strcat_safe(token, MAX_LENGTH, my_total_name);
+	Utilities::strcat_safe(token, MAX_LENGTH, ")");
 	for (j = 0; j < (int)isotope_ratio.size(); j++)
 	{
 		if (isotope_ratio[j]->ratio == MISSING)
@@ -4086,10 +4082,10 @@ iso_unit(const char* total_name)
 	char token[MAX_LENGTH], unit[MAX_LENGTH];
 	class master_isotope* master_isotope_ptr;
 	char my_total_name[MAX_LENGTH];
-	strcpy(token, "");
-	strcpy(my_total_name, total_name);
+	Utilities::strcpy_safe(token, MAX_LENGTH, "");
+	Utilities::strcpy_safe(my_total_name, MAX_LENGTH, total_name);
 	while (replace(" ", "_", my_total_name));
-	strcpy(unit, "unknown");
+	Utilities::strcpy_safe(unit, MAX_LENGTH, "unknown");
 	for (j = 0; j < (int)isotope_ratio.size(); j++)
 	{
 		if (isotope_ratio[j]->ratio == MISSING)
@@ -4099,16 +4095,16 @@ iso_unit(const char* total_name)
 		master_isotope_ptr = master_isotope_search(isotope_ratio[j]->isotope_name);
 		if (master_isotope_ptr != NULL)
 		{
-			strcpy(unit, master_isotope_ptr->units);
+			Utilities::strcpy_safe(unit, MAX_LENGTH, master_isotope_ptr->units);
 		}
 		return string_duplicate(unit);
 	}
-	strcpy(my_total_name, total_name);
+	Utilities::strcpy_safe(my_total_name, MAX_LENGTH, total_name);
 	while (replace("[", "", my_total_name));
 	while (replace("]", "", my_total_name));
-	strcat(token, "R(");
-	strcat(token, my_total_name);
-	strcat(token, ")");
+	Utilities::strcat_safe(token, MAX_LENGTH, "R(");
+	Utilities::strcat_safe(token, MAX_LENGTH, my_total_name);
+	Utilities::strcat_safe(token, MAX_LENGTH, ")");
 	for (j = 0; j < (int)isotope_ratio.size(); j++)
 	{
 		if (isotope_ratio[j]->ratio == MISSING)
@@ -4118,7 +4114,7 @@ iso_unit(const char* total_name)
 		master_isotope_ptr = master_isotope_search(isotope_ratio[j]->isotope_name);
 		if (master_isotope_ptr != NULL)
 		{
-			strcpy(unit, master_isotope_ptr->units);
+			Utilities::strcpy_safe(unit, MAX_LENGTH, master_isotope_ptr->units);
 		}
 		return string_duplicate(unit);
 	}
diff --git a/common/Utils.cxx b/common/Utils.cxx
index 72fc8c2d..1eafd439 100644
--- a/common/Utils.cxx
+++ b/common/Utils.cxx
@@ -181,6 +181,57 @@ Utilities::safe_exp(LDBLE t)
 	}
 	return exp(t);
 }
+size_t Utilities::
+strcpy_safe(char* dest, size_t max, const char* src)
+{
+	size_t lsrc = 0;
+	try
+	{
+		if (dest == nullptr || src == nullptr)
+		{
+			std::cerr << "nullptr in Utilities::strcpy_safe." << std::endl;
+			throw;
+		}
+		lsrc = strlen(src);
+		if (lsrc + 1 > max)
+		{
+			std::cerr << "Buffer overrun in Utilities::strcpy_safe." << std::endl;
+			throw;
+		}
+		memcpy(dest, src, (lsrc + 1) * sizeof(char));
+	}
+	catch (...)
+	{
+		throw;
+	}
+	return lsrc;
+}
+size_t Utilities::
+strcat_safe(char* dest, size_t max, const char* src)
+{
+	size_t ldest = 0, lsrc = 0;
+	try
+	{
+		if (dest == nullptr || src == nullptr)
+		{
+			std::cerr << "nullptr in Utilities::strcat_safe." << std::endl;
+			throw;
+		}
+		lsrc = strlen(src);
+		ldest = strlen(dest);
+		if (ldest + lsrc + 1 > max)
+		{
+			std::cerr << "Buffer overrun in Utilities::strcat_safe." << std::endl;
+			throw;
+		}
+		memcpy(&dest[ldest], src, (lsrc + 1) * sizeof(char));
+	}
+	catch (...)
+	{
+		throw;
+	}
+	return ldest + lsrc;
+}
 //+NAN LDBLE: 7ff8000000000000
 //-NAN LDBLE: fff8000000000000
 /*
diff --git a/common/Utils.h b/common/Utils.h
index 74997731..3eb93676 100644
--- a/common/Utils.h
+++ b/common/Utils.h
@@ -20,7 +20,8 @@ namespace Utilities
 	void str_toupper(std::string & str);
 	std::string pad_right(const std::string & str, size_t l);
 	bool replace(const char *str1, const char *str2, std::string & str);
-
+	size_t strcat_safe(char* dest, size_t max, const char* src);
+	size_t strcpy_safe(char* dest, size_t max, const char* src);
 	void squeeze_white(std::string & s_l);
 	double convert_time(double t, std::string in, std::string out);
 	LDBLE safe_exp(LDBLE t);
diff --git a/input.cpp b/input.cpp
index 18339645..7235f4ef 100644
--- a/input.cpp
+++ b/input.cpp
@@ -4,6 +4,9 @@
 #include <istream>
 #include <fstream>
 #include "phqalloc.h"
+#include "string.h"
+#include <stdio.h>
+#include <stdlib.h>
 
 #if defined(PHREEQCI_GUI)
 #ifdef _DEBUG
@@ -124,7 +127,7 @@ get_line(void)
 		if (line == NULL)
 			malloc_error();
 	}
-	strcpy(line, phrq_io->Get_m_line().c_str());
-	strcpy(line_save, phrq_io->Get_m_line_save().c_str());
+	Utilities::strcpy_safe(line, max_line, phrq_io->Get_m_line().c_str());
+	Utilities::strcpy_safe(line_save, max_line, phrq_io->Get_m_line_save().c_str());
 	return j;
 }
diff --git a/inverse.cpp b/inverse.cpp
index 72dffe40..9e5c1ccb 100644
--- a/inverse.cpp
+++ b/inverse.cpp
@@ -31,7 +31,7 @@ inverse_models(void)
  *   for any marked "new".
  */
 	int n/*, print1*/;
-	char string[MAX_LENGTH];
+	char string[MAX_LENGTH] = "";
 	if (count_inverse <= 0) return OK;
 	// Revert to previous headings after inverse modeling
 	std::vector<std::string> old_headings;
@@ -54,10 +54,10 @@ inverse_models(void)
  */
 			if (inverse[n].pat != NULL)
 			{
-				strcpy(string, inverse[n].pat);
+				Utilities::strcpy_safe(string, MAX_LENGTH, inverse[n].pat);
 				if (replace(".pat", ".pat", string) != TRUE)
 				{
-					strcat(string, ".pat");
+					Utilities::strcat_safe(string, MAX_LENGTH, ".pat");
 				}
 				netpath_file = fopen(string, "w");
 				if (netpath_file == NULL)
@@ -4174,11 +4174,11 @@ print_total_multi(FILE * l_netpath_file, cxxSolution *solution_ptr,
 	LDBLE sum;
 	int i, found;
 
-	strcpy(elts[0], elt0);
-	strcpy(elts[1], elt1);
-	strcpy(elts[2], elt2);
-	strcpy(elts[3], elt3);
-	strcpy(elts[4], elt4);
+	Utilities::strcpy_safe(elts[0], MAX_LENGTH, elt0);
+	Utilities::strcpy_safe(elts[1], MAX_LENGTH, elt1);
+	Utilities::strcpy_safe(elts[2], MAX_LENGTH, elt2);
+	Utilities::strcpy_safe(elts[3], MAX_LENGTH, elt3);
+	Utilities::strcpy_safe(elts[4], MAX_LENGTH, elt4);
 
 
 	sum = 0;
diff --git a/isotopes.cpp b/isotopes.cpp
index e09e43cb..316fdef5 100644
--- a/isotopes.cpp
+++ b/isotopes.cpp
@@ -1,6 +1,7 @@
 #include "Phreeqc.h"
 #include "phqalloc.h"
 #include "Solution.h"
+#include "Utils.h"
 
 #if defined(PHREEQCI_GUI)
 #ifdef _DEBUG
@@ -982,7 +983,7 @@ print_isotope_ratios(void)
 		/*
 		 *  Print isotope ratio
 		 */
-		strcpy(token, isotope_ratio[j]->name);
+		Utilities::strcpy_safe(token, MAX_LENGTH, isotope_ratio[j]->name);
 		while (replace("_", " ", token) == TRUE);
 		output_msg(sformatf( "     %-20s\t%12.5e\t%15.5g  %-10s\n",
 				   token, (double) isotope_ratio[j]->ratio,
@@ -1045,7 +1046,7 @@ print_isotope_alphas(void)
 		/*
 		 *  Print isotope ratio
 		 */
-		strcpy(token, isotope_alpha[j]->name);
+		Utilities::strcpy_safe(token, MAX_LENGTH, isotope_alpha[j]->name);
 		while (replace("_", " ", token) == TRUE);
 		if (isotope_alpha[j]->named_logk != NULL)
 		{
diff --git a/model.cpp b/model.cpp
index eb5be6ab..60e077fb 100644
--- a/model.cpp
+++ b/model.cpp
@@ -884,7 +884,6 @@ int Phreeqc::gammas_a_f(int i1)
 	{
 		if (s_x[i]->rxn_x.token[j].s->type == EX)
 		{
-			//strcpy(name, s_x[i]->rxn_x.token[j].s->name);
 			name = s_x[i]->rxn_x.token[j].s->name;
 			//m_ptr = s_x[i]->rxn_x.token[j].s->primary->elt->master; // appt debug
 			break;
diff --git a/nvector_serial.cpp b/nvector_serial.cpp
index 761739f9..4227b899 100644
--- a/nvector_serial.cpp
+++ b/nvector_serial.cpp
@@ -67,6 +67,7 @@
 #include "nvector_serial.h"
 #include "sundialstypes.h"
 #include "sundialsmath.h"
+#include "Utils.h"
 
 /* WARNING don`t include any headers below here */
 
@@ -173,7 +174,7 @@ M_EnvInit_Serial(integertype vec_length)
 	me->ops->nvprint = N_VPrint_Serial;
 
 	/* Attach ID tag */
-	strcpy(me->tag, ID_TAG_S);
+	Utilities::strcpy_safe(me->tag, 8, ID_TAG_S);
 
 	return (me);
 
diff --git a/parse.cpp b/parse.cpp
index 6ea041d9..96b78acc 100644
--- a/parse.cpp
+++ b/parse.cpp
@@ -1,5 +1,6 @@
 #include "Phreeqc.h"
 #include "phqalloc.h"
+#include "Utils.h"
 
 #if defined(PHREEQCI_GUI)
 #ifdef _DEBUG
@@ -133,7 +134,7 @@ parse_eq(char* eqn, std::vector<class elt_list>& new_elt_list, int association)
 	 *   Get elements in species or mineral formula
 	 */
 	count_elts = 0;
-	strcpy(token, trxn.token[0].name);
+	Utilities::strcpy_safe(token, MAX_LENGTH, trxn.token[0].name);
 	replace("(s)", "", token);
 	replace("(S)", "", token);
 	replace("(g)", "", token);
diff --git a/prep.cpp b/prep.cpp
index cc12fdc9..a8349d3e 100644
--- a/prep.cpp
+++ b/prep.cpp
@@ -5413,8 +5413,15 @@ k_temp(LDBLE tc, LDBLE pa) /* pa - pressure in atm */
  *  Calculates log k's for all species and pure_phases
  */
 
-	if (tc == current_tc && pa == current_pa && ((fabs(mu_x - current_mu) < 1e-3 * mu_x) || !mu_terms_in_logk))
-		return OK;
+	// if (tc == current_tc && pa == current_pa && ((fabs(mu_x - current_mu) < 1e-3 * mu_x) || !mu_terms_in_logk))
+	// 	return OK;
+	if (tc != current_tc) goto proceed;
+	if (pa != current_pa) goto proceed;
+	if (fabs(mu_x - current_mu) > 1e-3 * mu_x) goto proceed;
+	if (mu_terms_in_logk) goto proceed;
+	return OK;
+
+proceed:
 
 	int i;
 	LDBLE tempk = tc + 273.15;
diff --git a/print.cpp b/print.cpp
index 367b3c52..e372db9b 100644
--- a/print.cpp
+++ b/print.cpp
@@ -321,7 +321,7 @@ print_diffuse_layer(cxxSurfaceCharge *charge_ptr)
 			add_elt_list(s_x[j]->next_elt, moles_surface);
 		}
 		/*
-			strcpy(token, s_h2o->name);
+			Utilities::strcpy_safe(token, MAX_LENGTH, s_h2o->name);
 			ptr = &(token[0]);
 			get_elts_in_species (&ptr, mass_water_surface / gfw_water);
 			*/
@@ -427,9 +427,9 @@ print_eh(void)
 /*
  *   Print result
  */
-			strcpy(token, master[i]->elt->name);
-			strcat(token, "/");
-			strcat(token, master[k]->elt->name);
+			Utilities::strcpy_safe(token, MAX_LENGTH, master[i]->elt->name);
+			Utilities::strcat_safe(token, MAX_LENGTH, "/");
+			Utilities::strcat_safe(token, MAX_LENGTH, master[k]->elt->name);
 			output_msg(sformatf("\t%-15s%12.4f%12.4f\n", token,
 					   (double) pe, (double) eh));
 		}
@@ -2904,34 +2904,34 @@ punch_identifiers(void)
 		switch (state)
 		{
 		case 0:
-			strcpy(token, "init");
+			 Utilities::strcpy_safe(token, MAX_LENGTH, "init");
 			break;
 		case 1:
-			strcpy(token, "i_soln");
+			 Utilities::strcpy_safe(token, MAX_LENGTH, "i_soln");
 			break;
 		case 2:
-			strcpy(token, "i_exch");
+			 Utilities::strcpy_safe(token, MAX_LENGTH, "i_exch");
 			break;
 		case 3:
-			strcpy(token, "i_surf");
+			 Utilities::strcpy_safe(token, MAX_LENGTH, "i_surf");
 			break;
 		case 4:
-			strcpy(token, "i_gas");
+			 Utilities::strcpy_safe(token, MAX_LENGTH, "i_gas");
 			break;
 		case 5:
-			strcpy(token, "react");
+			 Utilities::strcpy_safe(token, MAX_LENGTH, "react");
 			break;
 		case 6:
-			strcpy(token, "inverse");
+			 Utilities::strcpy_safe(token, MAX_LENGTH, "inverse");
 			break;
 		case 7:
-			strcpy(token, "advect");
+			 Utilities::strcpy_safe(token, MAX_LENGTH, "advect");
 			break;
 		case 8:
-			strcpy(token, "transp");
+			 Utilities::strcpy_safe(token, MAX_LENGTH, "transp");
 			break;
 		default:
-			strcpy(token, "unknown");
+			 Utilities::strcpy_safe(token, MAX_LENGTH, "unknown");
 			break;
 		}
 		fpunchf(PHAST_NULL("state"), sformat, token);
diff --git a/read.cpp b/read.cpp
index 9e875eff..2ac1bea7 100644
--- a/read.cpp
+++ b/read.cpp
@@ -1097,7 +1097,7 @@ read_exchange_master_species(void)
 		   if (token[0] == '[') {
 		   cptr1 = token;
 		   get_elt(&cptr, element, &l);
-		   strcpy(token, element);
+		   Utilities::strcpy_safe(token, MAX_LENGTH, element);
 		   }
 		 */
 		replace("(+", "(", token);
@@ -1752,7 +1752,7 @@ read_inv_phases(class inverse *inverse_ptr, const char* cptr)
 		j = copy_token(token, &cptr, &l);
 		if (j == EMPTY)
 			break;
-		strcpy(token1, token);
+		Utilities::strcpy_safe(token1, MAX_LENGTH, token);
 		str_tolower(token1);
 		if (token1[0] == 'p')
 		{
@@ -3107,7 +3107,7 @@ read_master_species(void)
 		   if (token[0] == '[') {
 		   cptr1 = token;
 		   get_elt(&cptr, element, &l);
-		   strcpy(token, element);
+		   Utilities::strcpy_safe(token, MAX_LENGTH, element);
 		   }
 		 */
 		replace("(+", "(", token);
@@ -3726,7 +3726,7 @@ read_phases(void)
 			/*
 			 *   Get pointer to each species in the reaction, store new species if necessary
 			 */
-			strcpy(token1, trxn.token[0].name);
+			Utilities::strcpy_safe(token1, MAX_LENGTH, trxn.token[0].name);
 			replace("(g)", "", token1);
 			replace("(s)", "", token1);
 			replace("(G)", "", token1);
@@ -3739,7 +3739,7 @@ read_phases(void)
 					(strstr(trxn.token[i].name, "(S)") == NULL) &&
 					(strstr(trxn.token[i].name, "(G)") == NULL))
 				{
-					strcpy(token1, trxn.token[i].name);
+					Utilities::strcpy_safe(token1, MAX_LENGTH, trxn.token[i].name);
 					replace("(aq)", "", token1);
 					replace("(AQ)", "", token1);
 					replace("H2O(l)", "H2O", token1);
@@ -5737,7 +5737,7 @@ read_use(void)
 /*
  *   Read number
  */
-	strcpy(token1, token);
+	Utilities::strcpy_safe(token1, MAX_LENGTH, token);
 	for (;;)
 	{
 		i = copy_token(token, &cptr, &l);
@@ -7013,16 +7013,16 @@ read_surface_master_species(void)
 				master[count_master]->s = s_store(token1.c_str(), l_z, FALSE);
 			}
 			master[count_master]->primary = TRUE;
-			strcpy(token, master[count_master]->elt->name);
+			 Utilities::strcpy_safe(token, MAX_LENGTH, master[count_master]->elt->name);
 			count_master++;
 			/*
 			 *   Save values in master and species structure for surface psi
 			 */
-			strcpy(token1, token);
+			Utilities::strcpy_safe(token1, MAX_LENGTH, token);
 			replace("_", " ", token1);
 			cptr1 = token1;
 			copy_token(token, &cptr1, &l);
-			strcat(token, "_psi");
+			Utilities::strcat_safe(token, MAX_LENGTH, "_psi");
 			add_psi_master_species(token);
 			opt_save = OPTION_DEFAULT;
 			break;
@@ -7041,10 +7041,9 @@ add_psi_master_species(char *token)
 	class species *s_ptr;
 	class master *master_ptr;
 	const char* cptr;
-	char token1[MAX_LENGTH];
+	char token1[MAX_LENGTH] = "";
 	int i, n, plane;
-
-	strcpy(token1, token);
+	Utilities::strcpy_safe(token1, MAX_LENGTH, token);
 	for (plane = SURF_PSI; plane <= SURF_PSI2; plane++)
 	{
 		strcpy(token, token1);
@@ -9481,7 +9480,7 @@ read_copy(void)
 	switch (next_keyword)
 	{
 	case Keywords::KEY_NONE:					/* Have not read line with keyword */
-		strcpy(nonkeyword, token);
+		Utilities::strcpy_safe(nonkeyword, MAX_LENGTH, token);
 		break;
 	case Keywords::KEY_SOLUTION:				/* Solution */
 	case Keywords::KEY_EQUILIBRIUM_PHASES:		/* Pure phases */
@@ -9508,7 +9507,7 @@ read_copy(void)
 /*
  *   Read source index
  */
-	strcpy(token1, token);
+	Utilities::strcpy_safe(token1, MAX_LENGTH, token);
 	i = copy_token(token, &cptr, &l);
 	if (i == DIGIT)
 	{
@@ -9728,8 +9727,8 @@ cleanup_after_parser(CParser &parser)
 	// check_key sets next_keyword
 	if (parser.get_m_line_type() == PHRQ_io::LT_EOF)
 	{
-		strcpy(line, "");
-		strcpy(line_save, "");
+		Utilities::strcpy_safe(line, max_line, "");
+		Utilities::strcpy_safe(line_save, max_line, "");
 		next_keyword = Keywords::KEY_END;
 		return(TRUE); 
 	}
@@ -9751,8 +9750,8 @@ cleanup_after_parser(CParser &parser)
 		if (line == NULL)
 			malloc_error();
 	}
-	strcpy(line, parser.line().c_str());
-	strcpy(line_save, parser.line_save().c_str());
+	Utilities::strcpy_safe(line, max_line, parser.line().c_str());
+	Utilities::strcpy_safe(line_save, max_line, parser.line_save().c_str());
 	return return_value;
 }
 /* ---------------------------------------------------------------------- */
diff --git a/step.cpp b/step.cpp
index a5503f02..bd960b36 100644
--- a/step.cpp
+++ b/step.cpp
@@ -707,13 +707,13 @@ add_pp_assemblage(cxxPPassemblage *pp_assemblage_ptr)
 		comp_ptr->Set_delta(0.0);
 		if (comp_ptr->Get_add_formula().size() > 0)
 		{
-			strcpy(token, comp_ptr->Get_add_formula().c_str());
+			Utilities::strcpy_safe(token, MAX_LENGTH, comp_ptr->Get_add_formula().c_str());
 			cptr = &(token[0]);
 			get_elts_in_species(&cptr, 1.0);
 		}
 		else
 		{
-			strcpy(token, phase_ptr->formula);
+			Utilities::strcpy_safe(token, MAX_LENGTH, phase_ptr->formula);
 			add_elt_list(phase_ptr->next_elt, 1.0);
 		}
 		if (comp_ptr->Get_moles() > 0.0)
diff --git a/tally.cpp b/tally.cpp
index 8fdb0e6a..5f703e93 100644
--- a/tally.cpp
+++ b/tally.cpp
@@ -914,13 +914,13 @@ build_tally_table(void)
 				paren_count = 0;
 				if (comp_ptr->Get_add_formula().size() > 0)
 				{
-					strcpy(token, comp_ptr->Get_add_formula().c_str());
+					Utilities::strcpy_safe(token, MAX_LENGTH, comp_ptr->Get_add_formula().c_str());
 					cptr = &(token[0]);
 					get_elts_in_species(&cptr, 1.0);
 				}
 				else
 				{
-					strcpy(token, phase_ptr->formula);
+					Utilities::strcpy_safe(token, MAX_LENGTH, phase_ptr->formula);
 					add_elt_list(phase_ptr->next_elt, 1.0);
 				}
 				elt_list_combine();
@@ -971,7 +971,7 @@ build_tally_table(void)
 					tally_table[n].type = Ss_phase;
 					count_elts = 0;
 					paren_count = 0;
-					strcpy(token, phase_ptr->formula);
+					Utilities::strcpy_safe(token, MAX_LENGTH, phase_ptr->formula);
 					add_elt_list(phase_ptr->next_elt, 1.0);
 					elt_list_combine();
 					tally_table[n].formula = elt_list_vsave();
@@ -1019,7 +1019,7 @@ build_tally_table(void)
 				phase_ptr = NULL;
 				if (kinetics_comp_ptr->Get_namecoef().size() == 1)
 				{
-					strcpy(token, kinetics_comp_ptr->Get_namecoef().begin()->first.c_str());
+					Utilities::strcpy_safe(token, MAX_LENGTH, kinetics_comp_ptr->Get_namecoef().begin()->first.c_str());
 					phase_ptr = phase_bsearch(token, &p, FALSE);
 				}
 				if (phase_ptr != NULL)
diff --git a/tidy.cpp b/tidy.cpp
index 2b038c22..5769b4f5 100644
--- a/tidy.cpp
+++ b/tidy.cpp
@@ -819,7 +819,7 @@ replace_solids_gases(void)
 				/* try phase name without (g) or  (s) */
 				if (phase_ptr == NULL)
 				{
-					strcpy(token, token_ptr->name);
+					Utilities::strcpy_safe(token, MAX_LENGTH, token_ptr->name);
 					replace("(g)", "", token);
 					replace("(s)", "", token);
 					replace("(G)", "", token);
@@ -2013,8 +2013,8 @@ tidy_punch(void)
 					" %s.", pair_ref.first.c_str());
 				warning_msg(error_string);
 			}
-			//strcpy(token, "m_");
-			//strcat(token, punch.molalities[i].name);
+			// Utilities::strcpy_safe(token, MAX_LENGTH, "m_");
+			//Utilities::strcat_safe(token, punch.molalities[i].name);
 			//fpunchf_heading(sformatf("%*s\t", l, token));
 			//if (punch.molalities[i].s == NULL)
 			//{
@@ -2039,8 +2039,8 @@ tidy_punch(void)
 					" %s.", pair_ref.first.c_str());
 				warning_msg(error_string);
 			}
-			//strcpy(token, "la_");
-			//strcat(token, punch.activities[i].name);
+			// Utilities::strcpy_safe(token, MAX_LENGTH, "la_");
+			//Utilities::strcat_safe(token, punch.activities[i].name);
 			//fpunchf_heading(sformatf("%*s\t", l, token));
 			//if (punch.activities[i].s == NULL)
 			//{
@@ -2066,8 +2066,8 @@ tidy_punch(void)
 					" %s.", pair_ref.first.c_str());
 				warning_msg(error_string);
 			}
-			//strcpy(token, "d_");
-			//strcat(token, punch.pure_phases[i].name);
+			// Utilities::strcpy_safe(token, MAX_LENGTH, "d_");
+			//Utilities::strcat_safe(token, punch.pure_phases[i].name);
 			//fpunchf_heading(sformatf("%*s\t", l, punch.pure_phases[i].name));
 			//fpunchf_heading(sformatf("%*s\t", l, token));
 			//if (punch.pure_phases[i].phase == NULL)
@@ -2093,8 +2093,8 @@ tidy_punch(void)
 					" %s.", pair_ref.first.c_str());
 				warning_msg(error_string);
 			}
-			//strcpy(token, "si_");
-			//strcat(token, punch.si[i].name);
+			// Utilities::strcpy_safe(token, MAX_LENGTH, "si_");
+			//Utilities::strcat_safe(token, punch.si[i].name);
 			//fpunchf_heading(sformatf("%*s\t", l, token));
 			//if (punch.si[i].phase == NULL)
 			//{
@@ -2126,8 +2126,8 @@ tidy_punch(void)
 					" %s.", pair_ref.first.c_str());
 				warning_msg(error_string);
 			}
-			//strcpy(token, "g_");
-			//strcat(token, punch.gases[i].name);
+			// Utilities::strcpy_safe(token, MAX_LENGTH, "g_");
+			//Utilities::strcat_safe(token, punch.gases[i].name);
 			//fpunchf_heading(sformatf("%*s\t", l, token));
 			//if (punch.gases[i].phase == NULL)
 			//{
@@ -2149,11 +2149,11 @@ tidy_punch(void)
 			name = "dk_";
 			name.append(pair_ref.first);
 			fpunchf_heading(sformatf("%*s\t", l, name.c_str()));
-			//strcpy(token, "k_");
-			//strcat(token, punch.kinetics[i].name);
+			// Utilities::strcpy_safe(token, MAX_LENGTH, "k_");
+			//Utilities::strcat_safe(token, punch.kinetics[i].name);
 			//fpunchf_heading(sformatf("%*s\t", l, token));
-			//strcpy(token, "dk_");
-			//strcat(token, punch.kinetics[i].name);
+			// Utilities::strcpy_safe(token, MAX_LENGTH, "dk_");
+			//Utilities::strcat_safe(token, punch.kinetics[i].name);
 			//fpunchf_heading(sformatf("%*s\t", l, token));
 		}
 
@@ -2166,8 +2166,8 @@ tidy_punch(void)
 			std::string name = "s_";
 			name.append(pair_ref.first);
 			fpunchf_heading(sformatf("%*s\t", l, name.c_str()));
-			//strcpy(token, "s_");
-			//strcat(token, punch.s_s[i].name);
+			// Utilities::strcpy_safe(token, MAX_LENGTH, "s_");
+			//Utilities::strcat_safe(token, punch.s_s[i].name);
 			//fpunchf_heading(sformatf("%*s\t", l, token));
 		}
 
@@ -2196,8 +2196,8 @@ tidy_punch(void)
 			//		punch.isotopes[i].name, punch.isotopes[i].name);
 			//	warning_msg(error_string);
 			//}
-			//strcpy(token, "I_");
-			//strcat(token, punch.isotopes[i].name);
+			// Utilities::strcpy_safe(token, MAX_LENGTH, "I_");
+			//Utilities::strcat_safe(token, punch.isotopes[i].name);
 			//fpunchf_heading(sformatf("%*s\t", l, token));
 		}
 
@@ -2227,8 +2227,8 @@ tidy_punch(void)
 			//		punch.calculate_values[i].name);
 			//	warning_msg(error_string);
 			//}
-			//strcpy(token, "V_");
-			//strcat(token, punch.calculate_values[i].name);
+			// Utilities::strcpy_safe(token, MAX_LENGTH, "V_");
+			//Utilities::strcat_safe(token, punch.calculate_values[i].name);
 			//fpunchf_heading(sformatf("%*s\t", l, token));
 		}
 
diff --git a/transport.cpp b/transport.cpp
index 90f51054..0bd3d649 100644
--- a/transport.cpp
+++ b/transport.cpp
@@ -1784,7 +1784,7 @@ set_initial_moles(int i)
 		cxxExchComp comp;
 		count_elts = 0;
 		paren_count = 0;
-		strcpy(token, "X");
+		Utilities::strcpy_safe(token, MAX_LENGTH, "X");
 		cptr = token;
 		get_elts_in_species(&cptr, 2e-10);
 		cptr = token;
diff --git a/utilities.cpp b/utilities.cpp
index d655f656..79dfae7f 100644
--- a/utilities.cpp
+++ b/utilities.cpp
@@ -233,7 +233,7 @@ compute_gfw(const char *string, LDBLE * gfw)
 
 	count_elts = 0;
 	paren_count = 0;
-	strcpy(token, string);
+	Utilities::strcpy_safe(token, MAX_LENGTH, string);
 	cptr = token;
 	if (get_elts_in_species(&cptr, 1.0) == ERROR)
 	{
@@ -640,135 +640,6 @@ malloc_error(void)
 	return;
 }
 
-/* ---------------------------------------------------------------------- */
-int Phreeqc::
-parse_couple(char *token)
-/* ---------------------------------------------------------------------- */
-{
-/*
- *   Parse couple puts redox couples in standard form
- *   "+" is removed and couples are rewritten in sort
- *    order.
- */
-	int e1, e2, p1, p2;
-	const char* cptr;
-	std::string elt1, elt2;
-	char paren1[MAX_LENGTH], paren2[MAX_LENGTH];
-
-	if (strcmp_nocase_arg1(token, "pe") == 0)
-	{
-		str_tolower(token);
-		return (OK);
-	}
-	while (replace("(+", "(", token) == TRUE);
-	cptr = token;
-	get_elt(&cptr, elt1, &e1);
-	if (*cptr != '(')
-	{
-		error_string = sformatf( "Element name must be followed by "
-				"parentheses in redox couple, %s.", token);
-		error_msg(error_string, CONTINUE);
-		parse_error++;
-		return (ERROR);
-	}
-	paren_count = 1;
-	paren1[0] = '(';
-	p1 = 1;
-	while (*cptr != '\0')
-	{
-		cptr++;
-		if (*cptr == '/' || *cptr == '\0')
-		{
-			error_string = sformatf(
-					"End of line or  " "/"
-					" encountered before end of parentheses, %s.", token);
-			error_msg(error_string, CONTINUE);
-			return (ERROR);
-		}
-		paren1[p1++] = *cptr;
-		if (*cptr == '(')
-			paren_count++;
-		if (*cptr == ')')
-			paren_count--;
-		if (paren_count == 0)
-			break;
-	}
-	paren1[p1] = '\0';
-	cptr++;
-	if (*cptr != '/')
-	{
-		error_string = sformatf( " " "/" " must follow parentheses "
-				"ending first half of redox couple, %s.", token);
-		error_msg(error_string, CONTINUE);
-		parse_error++;
-		return (ERROR);
-	}
-	cptr++;
-	get_elt(&cptr, elt2, &e2);
-	if (strcmp(elt1.c_str(), elt2.c_str()) != 0)
-	{
-		error_string = sformatf( "Redox couple must be two redox states "
-				"of the same element, %s.", token);
-		error_msg(error_string, CONTINUE);
-		return (ERROR);
-	}
-	if (*cptr != '(')
-	{
-		error_string = sformatf( "Element name must be followed by "
-				"parentheses in redox couple, %s.", token);
-		error_msg(error_string, CONTINUE);
-		parse_error++;
-		return (ERROR);
-	}
-	paren2[0] = '(';
-	paren_count = 1;
-	p2 = 1;
-	while (*cptr != '\0')
-	{
-		cptr++;
-		if (*cptr == '/' || *cptr == '\0')
-		{
-			error_string = sformatf( "End of line or " "/" " encountered"
-					" before end of parentheses, %s.", token);
-			error_msg(error_string, CONTINUE);
-			return (ERROR);
-		}
-
-		paren2[p2++] = *cptr;
-		if (*cptr == '(')
-			paren_count++;
-		if (*cptr == ')')
-			paren_count--;
-		if (paren_count == 0)
-			break;
-	}
-	paren2[p2] = '\0';
-	if (strcmp(paren1, paren2) < 0)
-	{
-		strcpy(token, elt1.c_str());
-		strcat(token, paren1);
-		strcat(token, "/");
-		strcat(token, elt2.c_str());
-		strcat(token, paren2);
-	}
-	else if (strcmp(paren1, paren2) > 0)
-	{
-		strcpy(token, elt2.c_str());
-		strcat(token, paren2);
-		strcat(token, "/");
-		strcat(token, elt1.c_str());
-		strcat(token, paren1);
-	}
-	else
-	{
-		error_string = sformatf( "Both parts of redox couple are the same, %s.",
-				token);
-		error_msg(error_string, CONTINUE);
-		return (ERROR);
-	}
-	return (OK);
-}
-
 /* ---------------------------------------------------------------------- */
 int Phreeqc::
 print_centered(const char *string)
@@ -783,7 +654,7 @@ print_centered(const char *string)
 	for (i = 0; i < l1; i++)
 		token[i] = '-';
 	token[i] = '\0';
-	strcat(token, string);
+	Utilities::strcat_safe(token, MAX_LENGTH, string);
 	for (i = 0; i < l2; i++)
 		token[i + l1 + l] = '-';
 	token[79] = '\0';

From deb497735e9dea915ec582d42e671e0cfbcdd10e Mon Sep 17 00:00:00 2001
From: Darth Vader <darth@empire.com>
Date: Thu, 16 Nov 2023 05:11:36 +0000
Subject: [PATCH 110/384] Squashed 'phreeqcpp/' changes from 625f6f1..3e6c2e9

3e6c2e9 Merge commit 'c4958bb740964f1804a6a4e6ae5d8df52c5c64ad'
c4958bb Squashed 'common/' changes from b9af572..740bdd5

git-subtree-dir: phreeqcpp
git-subtree-split: 3e6c2e94e308d95c2be3b98e50cf0f253f327a29

From b81c0fa8fc7713762598118f592bdc02acc3cf21 Mon Sep 17 00:00:00 2001
From: David Parkhurst <dlparkhurst@gmail.com>
Date: Fri, 17 Nov 2023 08:12:34 -0700
Subject: [PATCH 111/384] update RELEASE.TXT

---
 RELEASE.TXT | 18 ++++++++++++++++++
 1 file changed, 18 insertions(+)

diff --git a/RELEASE.TXT b/RELEASE.TXT
index 84d566d2..9fd3c4af 100644
--- a/RELEASE.TXT
+++ b/RELEASE.TXT
@@ -1,4 +1,22 @@
 Version @PHREEQC_VER@: @PHREEQC_DATE@
+  	-----------------
+	November 15, 2023
+  	-----------------
+	PHREEQC programs: Fixed a couple malloc checks, some compiler warnings, and removed
+	some deprecated calls to strycpy and strcat.
+	
+  	-----------------
+	November 5, 2023
+  	-----------------
+	PHREEQC programs: Automatic testing was expanded to include MPI and additional compilers.
+
+  	-----------------
+	November 1, 2023
+  	-----------------
+	PHREEQC: Logical statement in k_temp was modified to work with Intel optimization.
+	The statement at the beginning of the routine was not handled correctly when some 
+	values were NaN. 
+
   	-----------------
 	August 29, 2023
   	-----------------

From f1ef4343674725bf10c69247bec90f3e5549a093 Mon Sep 17 00:00:00 2001
From: "Charlton, Scott R" <charlton@usgs.gov>
Date: Fri, 17 Nov 2023 13:28:15 -0700
Subject: [PATCH 112/384] [skip ci] Fixed typo Added path-ignore to github
 actions

---
 RELEASE.TXT | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/RELEASE.TXT b/RELEASE.TXT
index 9fd3c4af..3012b298 100644
--- a/RELEASE.TXT
+++ b/RELEASE.TXT
@@ -3,7 +3,7 @@ Version @PHREEQC_VER@: @PHREEQC_DATE@
 	November 15, 2023
   	-----------------
 	PHREEQC programs: Fixed a couple malloc checks, some compiler warnings, and removed
-	some deprecated calls to strycpy and strcat.
+	some deprecated calls to strcpy and strcat.
 	
   	-----------------
 	November 5, 2023

From 589ec40c7ce71d50ea98f7ff283f58ed5283cb29 Mon Sep 17 00:00:00 2001
From: Darth Vader <darth@empire.com>
Date: Sat, 18 Nov 2023 01:30:46 +0000
Subject: [PATCH 113/384] Squashed 'phreeqcpp/' changes from 3e6c2e9..ff1cc7a

ff1cc7a [phreeqci] Updated to compile on vs2005

git-subtree-dir: phreeqcpp
git-subtree-split: ff1cc7aa82e0ec1145f593a84025ff174af18463
---
 Phreeqc.h           | 14 +++++++++++++-
 common/Utils.cxx    |  4 ++++
 global_structures.h |  9 +++++++--
 integrate.cpp       |  2 +-
 4 files changed, 25 insertions(+), 4 deletions(-)

diff --git a/Phreeqc.h b/Phreeqc.h
index 07283482..01a49e45 100644
--- a/Phreeqc.h
+++ b/Phreeqc.h
@@ -6,6 +6,7 @@
 #      define WINVER 0x0400
 #    endif
 #    include <afx.h>
+// #    define nullptr NULL
 #  endif
 #  include <windows.h>
 #  if defined(PHREEQCI_GUI)
@@ -2095,12 +2096,22 @@ char* _string_duplicate(const char* token, const char* szFileName, int nLine);
 // https://stackoverflow.com/questions/2915672/snprintf-and-visual-studio-2010
 
 #if defined(_MSC_VER) && (_MSC_VER < 1900)
-
+#if (_MSC_VER == 1400) // VS2005
+namespace std {
+	__inline bool isnan(double num) {
+		return _isnan(num) != 0;
+	}
+}
+#endif
 #include <stdarg.h>
 
 #define snprintf c99_snprintf
 #define vsnprintf c99_vsnprintf
 
+#pragma warning( push )
+// warning C4793: 'vararg' : causes native code generation
+#pragma warning( disable : 4793 )
+
 __inline int c99_vsnprintf(char *outBuf, size_t size, const char *format, va_list ap)
 {
     int count = -1;
@@ -2124,6 +2135,7 @@ __inline int c99_snprintf(char *outBuf, size_t size, const char *format, ...)
 
     return count;
 }
+#pragma warning( pop )
 #endif // defined(_MSC_VER) && (_MSC_VER < 1900)
 
 #endif //_INC_MISSING_SNPRINTF_H
diff --git a/common/Utils.cxx b/common/Utils.cxx
index 1eafd439..0e8d461a 100644
--- a/common/Utils.cxx
+++ b/common/Utils.cxx
@@ -12,6 +12,10 @@
 #include "float.h"
 #include <cmath>
 
+#if defined(_MSC_VER) && (_MSC_VER <= 1400) // VS2005
+#  define nullptr NULL
+#endif
+
 #if defined(PHREEQCI_GUI)
 #ifdef _DEBUG
 #define new DEBUG_NEW
diff --git a/global_structures.h b/global_structures.h
index 98f16eef..020770f7 100644
--- a/global_structures.h
+++ b/global_structures.h
@@ -6,9 +6,14 @@
  *   #define DEFINITIONS
  * ---------------------------------------------------------------------- */
 #if !defined(NAN)
-#define NAN nan("1")
+#  if defined(_MSC_VER) && (_MSC_VER <= 1400) // VS2005
+#    include <limits>
+#    define NAN std::numeric_limits<double>::signaling_NaN()
+#  else
+#    define NAN nan("1")
+#  endif
 #endif
-#define MISSING -9999.999            
+#define MISSING -9999.999
 #include "NA.h"   /* NA = not available */
 
 #define F_C_MOL 96493.5			/* C/mol or joule/volt-eq */
diff --git a/integrate.cpp b/integrate.cpp
index 03e1c304..8f20cd27 100644
--- a/integrate.cpp
+++ b/integrate.cpp
@@ -1074,7 +1074,7 @@ calc_psi_avg(cxxSurfaceCharge *charge_ptr, LDBLE surf_chrg_eq, LDBLE nDbl, std::
 		cgc[10] = { 0.36, 0.1721, 0.798, 0.287, 0.1457, 1.2, 0.285, 0.372 };
 
 	if (!surf_p->Donnan_factors.empty())
-		std::copy(std::begin(surf_p->Donnan_factors), std::end(surf_p->Donnan_factors), cgc);
+		std::copy(surf_p->Donnan_factors.begin(), surf_p->Donnan_factors.end(), cgc);
 
 	cgc[1] *= pow(nDbl, cgc[2]) * pow(Gamma, cgc[3]) * pow(mu_x, cgc[4]);
 

From a5b8a03fd7c84cdedb6507c4cd0679b46997ed7d Mon Sep 17 00:00:00 2001
From: Darth Vader <darth@empire.com>
Date: Sat, 18 Nov 2023 01:35:08 +0000
Subject: [PATCH 114/384] Squashed 'phreeqcpp/' changes from ff1cc7a..f975e17

f975e17 Merge commit 'f82d3a73538ba56c8ed81977b0d26d46ebcb7f98'
f82d3a7 Squashed 'common/' changes from 740bdd5..11183a1

git-subtree-dir: phreeqcpp
git-subtree-split: f975e17ccce7eca010a391898d91c25e6e10990b

From 488c119ac8fb2c9755ce3708519c79f4bd7d382c Mon Sep 17 00:00:00 2001
From: Darth Vader <darth@empire.com>
Date: Sat, 18 Nov 2023 03:54:34 +0000
Subject: [PATCH 115/384] Squashed 'phreeqcpp/' changes from f975e17..9925ceb

9925ceb Updated for more visual studios tested on vs2005 vs2012 vs2013 vs2015 vs2019

git-subtree-dir: phreeqcpp
git-subtree-split: 9925ceb3d2afa5ed8686dbc781b857e6f1b45314
---
 Phreeqc.h           | 3 +--
 global_structures.h | 3 ++-
 2 files changed, 3 insertions(+), 3 deletions(-)

diff --git a/Phreeqc.h b/Phreeqc.h
index 01a49e45..5510379f 100644
--- a/Phreeqc.h
+++ b/Phreeqc.h
@@ -6,7 +6,6 @@
 #      define WINVER 0x0400
 #    endif
 #    include <afx.h>
-// #    define nullptr NULL
 #  endif
 #  include <windows.h>
 #  if defined(PHREEQCI_GUI)
@@ -2096,7 +2095,7 @@ char* _string_duplicate(const char* token, const char* szFileName, int nLine);
 // https://stackoverflow.com/questions/2915672/snprintf-and-visual-studio-2010
 
 #if defined(_MSC_VER) && (_MSC_VER < 1900)
-#if (_MSC_VER == 1400) // VS2005
+#if (_MSC_VER <= 1700) // VS2012
 namespace std {
 	__inline bool isnan(double num) {
 		return _isnan(num) != 0;
diff --git a/global_structures.h b/global_structures.h
index 020770f7..c4672cfe 100644
--- a/global_structures.h
+++ b/global_structures.h
@@ -6,7 +6,8 @@
  *   #define DEFINITIONS
  * ---------------------------------------------------------------------- */
 #if !defined(NAN)
-#  if defined(_MSC_VER) && (_MSC_VER <= 1400) // VS2005
+#  if defined(_MSC_VER) && (_MSC_VER <= 1700) // VS2012
+//   https://learn.microsoft.com/en-us/cpp/preprocessor/predefined-macros?view=msvc-170     
 #    include <limits>
 #    define NAN std::numeric_limits<double>::signaling_NaN()
 #  else

From f289b94cda5705b762909891b8f330e7f243595b Mon Sep 17 00:00:00 2001
From: "Charlton, Scott R." <charlton@usgs.gov>
Date: Sun, 19 Nov 2023 18:04:03 -0700
Subject: [PATCH 116/384] Updated to force subtree merges

---
 .gitlab-ci.yml | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/.gitlab-ci.yml b/.gitlab-ci.yml
index 8f3a3913..822b6f25 100644
--- a/.gitlab-ci.yml
+++ b/.gitlab-ci.yml
@@ -1,6 +1,6 @@
 #
 # https://code.chs.usgs.gov/coupled/subtrees/phreeqc3-doc
-# SRC 2020-12-02T18:39:55-07:00
+# SRC 2020-12-02T18:39:55-07:01
 #
 image: ${CI_REGISTRY}/coupled/containers/buildpack-deps:bionic-scm
 

From 9665bd4a81b47793f54efa908511c8caaa890d53 Mon Sep 17 00:00:00 2001
From: "Charlton, Scott R" <charlton@usgs.gov>
Date: Tue, 28 Nov 2023 19:04:46 -0700
Subject: [PATCH 117/384] Updated for ubuntu 22.04

---
 CMakeLists.txt | 12 +++++-------
 1 file changed, 5 insertions(+), 7 deletions(-)

diff --git a/CMakeLists.txt b/CMakeLists.txt
index 5e2e5457..296e5384 100644
--- a/CMakeLists.txt
+++ b/CMakeLists.txt
@@ -1,6 +1,3 @@
-# set standard directory locations
-include(GNUInstallDirs)
-
 set(phreeqc_DATABASE
   Amm.dat
   core10.dat
@@ -11,19 +8,20 @@ set(phreeqc_DATABASE
   minteq.dat
   minteq.v4.dat
   phreeqc.dat
+  PHREEQC_ThermoddemV1.10_15Dec2020.dat
   pitzer.dat
   sit.dat
   Tipping_Hurley.dat
   wateq4f.dat
-  )
+)
 
 # for mytest tests
 foreach(db ${phreeqc_DATABASE})
   configure_file(${db} ${db} COPYONLY)
 endforeach()
 
-if (WIN32)
-  install (FILES ${phreeqc_DATABASE} DESTINATION database)
+if(WIN32)
+  install(FILES ${phreeqc_DATABASE} DESTINATION database)
 else()
-  install (FILES ${phreeqc_DATABASE} DESTINATION ${CMAKE_INSTALL_DOCDIR}/database)
+  install(FILES ${phreeqc_DATABASE} DESTINATION ${CMAKE_INSTALL_DOCDIR}/database)
 endif()

From 976555e201ea1ba8a0f37a78edfeec0e1550dd98 Mon Sep 17 00:00:00 2001
From: "Charlton, Scott R" <charlton@usgs.gov>
Date: Wed, 3 Jan 2024 13:34:35 -0700
Subject: [PATCH 118/384] Added PHREEQC_ThermoddemV1.10_15Dec2020.dat

---
 Makefile.am | 1 +
 1 file changed, 1 insertion(+)

diff --git a/Makefile.am b/Makefile.am
index 25a6ba47..1c468a37 100644
--- a/Makefile.am
+++ b/Makefile.am
@@ -15,6 +15,7 @@ DATABASE=\
 	llnl.dat\
 	minteq.dat\
 	minteq.v4.dat\
+	PHREEQC_ThermoddemV1.10_15Dec2020.dat\
 	phreeqc.dat\
 	pitzer.dat\
 	sit.dat\

From e510f75214e18e802d3ee357e5b290ca98807833 Mon Sep 17 00:00:00 2001
From: David Parkhurst <dlparkhurst@gmail.com>
Date: Mon, 12 Feb 2024 15:50:08 -0700
Subject: [PATCH 119/384] Tony's changes 2/12/2024

---
 Amm.dat           | 1756 +++++++++++++++++++++++----------------------
 Concrete_PHR.dat  |  158 ++++
 Concrete_PZ.dat   |  195 +++++
 kinetic_rates.dat |  144 ++++
 pitzer.dat        |  377 +++++-----
 5 files changed, 1567 insertions(+), 1063 deletions(-)
 create mode 100644 Concrete_PHR.dat
 create mode 100644 Concrete_PZ.dat
 create mode 100644 kinetic_rates.dat

diff --git a/Amm.dat b/Amm.dat
index e40c6bb2..4a118abd 100644
--- a/Amm.dat
+++ b/Amm.dat
@@ -1,1010 +1,1012 @@
+# with Falkenhage, a in ka from change in vm with T, P, I
 # PHREEQC.DAT for calculating temperature and pressure dependence of reactions, and the specific conductance and viscosity of the solution. Based on:
 #   diffusion coefficients and molal volumina of aqueous species, solubility and volume of minerals, and critical temperatures and pressures of gases in Peng-Robinson's EOS.
 # Details are given at the end of this file.
 
 SOLUTION_MASTER_SPECIES
 #
-#element	species	alk	gfw_formula	element_gfw
+#element  species	 alk	gfw_formula	element_gfw
 #
-H		H+	-1.0	H		1.008
-H(0)		H2	0	H
-H(1)		H+	-1.0	0
-E		e-	0	0.0		0
-O		H2O	0	O		16.0
-O(0)		O2	0	O
-O(-2)		H2O	0	0
-Ca		Ca+2	0	Ca		40.08
-Mg		Mg+2	0	Mg		24.312
-Na		Na+	0	Na		22.9898
-K		K+	0	K		39.102
-Fe		Fe+2	0	Fe		55.847
-Fe(+2)		Fe+2	0	Fe
-Fe(+3)		Fe+3	-2.0	Fe
-Mn		Mn+2	0	Mn		54.938
-Mn(+2)		Mn+2	0	Mn
-Mn(+3)		Mn+3	0	Mn
-Al		Al+3	0	Al		26.9815
-Ba		Ba+2	0	Ba		137.34
-Sr		Sr+2	0	Sr		87.62
-Si		H4SiO4	0	SiO2		28.0843
-Cl		Cl-	0	Cl		35.453
-C		CO3-2	2.0	HCO3		12.0111
-C(+4)		CO3-2	2.0	HCO3
-C(-4)		CH4	0	CH4
-Alkalinity	CO3-2	1.0	Ca0.5(CO3)0.5	50.05
-S		SO4-2	0	SO4		32.064
-S(6)		SO4-2	0	SO4
-S(-2)		HS-	1.0	S
-N		NO3-	0	N		14.0067
-N(+5)		NO3-	0	NO3
-N(+3)		NO2-	0	NO2
-N(0)		N2	0	N
-# N(-3)	NH4+		NH4	14.0067
-Amm		AmmH+	0	AmmH		17.031
-B		H3BO3	0	B		10.81
-P		PO4-3	2.0	P		30.9738
-F		F-	0	F		18.9984
-Li		Li+	0	Li		6.939
-Br		Br-	0	Br		79.904
-Zn		Zn+2	0	Zn		65.37
-Cd		Cd+2	0	Cd		112.4
-Pb		Pb+2	0	Pb		207.19
-Cu		Cu+2	0	Cu		63.546
-Cu(+2)		Cu+2	0	Cu
-Cu(+1)		Cu+1	0	Cu
+H	    H+		-1.0	   H		  1.008
+H(0)	    H2		 0	   H
+H(1)	    H+		-1.0	   H   
+E	     e-		 0	   0		   0
+O	   H2O		 0	   O		  16.0
+O(0)	    O2		 0	   O
+O(-2)	   H2O		 0	   0
+Ca	    Ca+2 	 0	  Ca		 40.08
+Mg	    Mg+2 	 0	  Mg		 24.312
+Na	    Na+		 0	  Na		 22.9898
+K	     K+		 0	  K		 39.102
+Fe	    Fe+2 	 0	  Fe		 55.847
+Fe(+2)	    Fe+2 	 0	  Fe
+Fe(+3)	    Fe+3 	-2.0	  Fe
+Mn	    Mn+2 	 0	  Mn		 54.938
+Mn(+2)	    Mn+2 	 0	  Mn
+Mn(+3)	    Mn+3 	 0	  Mn
+Al	    Al+3 	 0	  Al		 26.9815
+Ba	    Ba+2 	 0	  Ba		 137.34
+Sr	    Sr+2 	 0	  Sr		 87.62
+Si	 H4SiO4		 0	SiO2	 	 28.0843
+Cl	    Cl-		 0	  Cl		 35.453
+C	   CO3-2	 2.0	HCO3		 12.0111
+C(+4)	   CO3-2	 2.0	HCO3
+C(-4)	   CH4		 0	 CH4
+Alkalinity CO3-2	 1.0	Ca0.5(CO3)0.5	  50.05
+S	   SO4-2	 0	 SO4		  32.064
+S(6)	   SO4-2	 0	 SO4
+S(-2)	     HS-	 1.0	   S
+N	    NO3- 	 0	   N		  14.0067
+N(+5)	    NO3- 	 0	 NO3
+N(+3)	    NO2- 	 0	 NO2
+N(0)	     N2		 0	   N
+# N(-3) NH4+		     NH4	14.0067
+Amm	   AmmH+	 0	AmmH		  17.031
+B	   H3BO3	 0	   B		  10.81
+P	    PO4-3	 2.0	   P		  30.9738
+F	      F-	 0	   F		  18.9984
+Li	     Li+	 0	  Li		   6.939
+Br	     Br-	 0	  Br		  79.904
+Zn	     Zn+2	 0	  Zn		  65.37
+Cd	     Cd+2	 0	  Cd		 112.4
+Pb	     Pb+2	 0	  Pb		 207.19
+Cu	     Cu+2	 0	  Cu		  63.546
+Cu(+2)	     Cu+2	 0	  Cu
+Cu(+1)	     Cu+1	 0	  Cu
 # redox-uncoupled gases
-Hdg		Hdg	0	Hdg		2.016 # H2 gas
-Oxg		Oxg	0	Oxg		32 # O2 gas
-Mtg		Mtg	0	Mtg		16.032 # CH4 gas
+Hdg	     Hdg	 0	 Hdg		   2.016 # H2 gas
+Oxg	     Oxg	 0	 Oxg		  32 # O2 gas
+Mtg	     Mtg	 0	 Mtg		  16.032 # CH4 gas
 Sg		H2Sg	 0.0	H2Sg		32.064 # H2S gas
-Ntg		Ntg	0	Ntg		28.0134 # N2 gas
+Ntg	     Ntg	 0	 Ntg		  28.0134 # N2 gas
 
 SOLUTION_SPECIES
 H+ = H+
-	-gamma	9.0	0
-	-dw	9.31e-9  1000  0.46  1e-10 # The dw parameters are defined in ref. 3.
-# Dw(TK) = 9.31e-9 * exp(1000 / TK - 1000 / 298.15) * viscos_0_25 / viscos_0_tc
-# Dw(I) = Dw(TK) * exp(-0.46 * DH_A * |z_H+| * I^0.5 / (1 + DH_B * I^0.5 * 1e-10 / (1 + I^0.75)))
+	-gamma  9.0	0
 	-viscosity  9.35e-2  -8.31e-2  2.487e-2  4.49e-4  2.01e-2  1.570 # for viscosity parameters see ref. 4
+	-dw	9.31e-9  742  15.0  1  2.353  24.01 # The dw parameters are defined in ref. 3.
+#		Dw(25 C) dw_T  a    a2  visc   a3
+# Dw(TK) = 9.31e-9 * exp(742 / TK - 742 / 298.15) * viscos_0_25 / viscos_0_tc * (viscos_0_tc / viscos)^2.353
+
+# a = DH ion size, a2 = exponent, visc = viscosity exponent, a3(H+) = 24.01 = new dw calculation from A.D. 2024
+# a3 > 5 or a3 = 0 or not defined ? ka = DH_B * a * (1 + (vm - v0) / 5.2)^a2 * mu^0.5  (a3 = 5.2 = default, can be changed) in Falkenhagen's eqn.
+# a3 = -10 ? ka = DH_B * a * mu^a2 in Falkenhagen's eqn.  (Define a3 = -10), in CO3-2 and HCO3-, SO4-2 + cplxs
+# -5 < a3 < 5 ? ka = DH_B * a2 * mu^0.5 / (1 + mu^a3), Appelo, 2017: Dw(I) = Dw(TK) * exp(-a * DH_A * z * sqrt_mu / (1 + ka))
 e- = e-
 H2O = H2O
+	-dw	2.299e-9  -254
 # H2O + 0.01e- = H2O-0.01; -log_k -9 # aids convergence
-Ca+2 = Ca+2
-	-gamma	5.0	0.1650
-	-dw	0.793e-9  97  3.4  24.6
-	-Vm  -0.3456  -7.252  6.149  -2.479  1.239  5  1.60  -57.1  -6.12e-3  1 # The apparent volume parameters are defined in ref. 1 & 2
-	-viscosity  0.359  -0.158  4.2e-2  1.5e-3  8.04e-3  2.30 # ref. 4, CaCl2 < 6 M
-Mg+2 = Mg+2
-	-gamma	5.5	0.20
-	-dw	0.705e-9  111  2.4  13.7
-	-Vm  -1.410  -8.6  11.13  -2.39  1.332  5.5  1.29  -32.9  -5.86e-3  1
-	-viscosity  0.426  0  0  1.66e-3  4.32e-3  2.461
+Li+ = Li+
+	-gamma  6.0	0 # The apparent volume parameters for Vm are defined in ref. 1 & 2
+	-Vm	-0.419  -0.069  13.16  -2.78  0.416  0  0.296  -12.4  -2.74e-3  1.26 # ref. 2 and Ellis, 1968, J. Chem. Soc. A, 1138
+	-viscosity  0.162  -2.45e-2  3.73e-2  9.7e-4  8.1e-4  2.087 # < 10 M LiCl
+	-dw	1.03e-9  -23  4.063  5.488  3.0
 Na+ = Na+
-	-gamma	4.0	 0.075
-	-gamma	4.08 0.082 # halite solubility
-	-dw	1.33e-9  122  1.52  3.70
-	-Vm   2.28  -4.38  -4.1  -0.586  0.09  4  0.3  52  -3.33e-3  0.566
+	-gamma  4.0	0.075
+	-gamma  4.08 0.082 # halite solubility
+	-Vm	2.28  -4.38  -4.1  -0.586  0.09  4  0.3  52  -3.33e-3  0.566
 # for calculating densities (rho) when I > 3...
 	# -Vm   2.28  -4.38  -4.1  -0.586  0.09  4  0.3  52  -3.33e-3  0.45
 	-viscosity  0.1387  -8.66e-2  1.25e-2  1.45e-2  7.5e-3  1.062
+	-dw	1.33e-9  -121  4.383  -2.798  0.6215
 K+ = K+
-	-gamma	3.5	0.015
-	-dw	1.96e-9  395  2.5  21
-	-Vm  3.322  -1.473  6.534  -2.712  9.06e-2  3.5  0  29.7  0  1
+	-gamma  3.5	0.015
+	-Vm	3.322  -1.473  6.534  -2.712  9.06e-2  3.5  0  29.7  0  1
 	-viscosity  0.116  -0.191  1.52e-2  1.40e-2  2.59e-2  0.9028
-Fe+2 = Fe+2
-	-gamma	6.0	0
-	-dw	 0.719e-9
-	-Vm  -0.3255  -9.687  1.536  -2.379  0.3033  6  -4.21e-2  39.7  0  1
-Mn+2 = Mn+2
-	-gamma	6.0	0
-	-dw	 0.688e-9
-	-Vm  -1.10  -8.03  4.08  -2.45  1.4  6  8.07  0  -1.51e-2  0.118
-Al+3 = Al+3
-	-gamma	9.0	0
-	-dw	 0.559e-9
-	-Vm   -2.28  -17.1  10.9  -2.07  2.87  9  0  0  5.5e-3  1 # ref. 2 and Barta and Hepler, 1986, Can. J.C. 64, 353.
+	-dw	1.96e-9  252  3.054  1.729  0.4706
+Mg+2 = Mg+2
+	-gamma  5.5	0.20
+	-Vm	-1.410  -8.6  11.13  -2.39  1.332  5.5  1.29  -32.9  -5.86e-3  1
+	-viscosity  0.426  0  0  1.66e-3  4.32e-3  2.461
+	-dw	0.705e-9  35  11.92  -2.922  0.9631
+Ca+2 = Ca+2
+	-gamma  5.0	0.1650
+	-Vm	-0.3456  -7.252  6.149  -2.479  1.239  5  1.60  -57.1  -6.12e-3  1
+	-viscosity  0.359  -0.158  4.2e-2  1.5e-3  8.04e-3  2.30 # ref. 4, CaCl2 < 6 M
+	-dw	0.792e-9  -198  11.80  -2.745  0.9735
+Sr+2 = Sr+2
+	-gamma  5.260   0.121
+	-Vm	-1.57e-2  -10.15  10.18  -2.36  0.860  5.26  0.859  -27.0  -4.1e-3  1.97
+	-viscosity  0.472  -0.252  5.51e-3  3.67e-3  0  1.876
+	-dw	0.794e-9  66  25  -2.336  3.0
 Ba+2 = Ba+2
 	-gamma  5.0  0
-	-gamma	4.0  0.153 # Barite solubility
-	-dw 0.848e-9  100
-	-Vm  2.063  -10.06  1.9534  -2.36  0.4218  5  1.58  -12.03  -8.35e-3  1
+	-gamma  4.0  0.153 # Barite solubility
+	-Vm	2.063  -10.06  1.9534  -2.36  0.4218  5  1.58  -12.03  -8.35e-3  1
 	-viscosity  0.338  -0.227  1.39e-2  3.07e-2  0  0.768
-Sr+2 = Sr+2
-	-gamma	5.260	0.121
-	-dw	 0.794e-9  161
-	-Vm  -1.57e-2  -10.15  10.18  -2.36  0.860  5.26  0.859  -27.0  -4.1e-3  1.97
-	-viscosity  0.472  -0.252  5.51e-3  3.67e-3  0  1.876
+	-dw	0.848e-9  -47  22.67  -2.543  3.0
+Fe+2 = Fe+2
+	-gamma  6.0	0
+	-Vm	-0.3255  -9.687  1.536  -2.379  0.3033  6  -4.21e-2  39.7  0  1
+	-dw	0.719e-9
+Mn+2 = Mn+2
+	-gamma  6.0	0
+	-Vm	-1.10  -8.03  4.08  -2.45  1.4  6  8.07  0  -1.51e-2  0.118
+	-dw	0.688e-9
+Al+3 = Al+3
+	-gamma  9.0	0
+	-Vm	-2.28  -17.1  10.9  -2.07  2.87  9  0  0  5.5e-3  1 # ref. 2 and Barta and Hepler, 1986, Can. J.C. 64, 353.
+	-dw	0.559e-9
 H4SiO4 = H4SiO4
-	-dw	 1.10e-9
-	-Vm  10.5  1.7  20  -2.7  0.1291 # supcrt + 2*H2O in a1
+	-Vm	10.5  1.7  20  -2.7  0.1291 # supcrt + 2*H2O in a1
+	-dw	1.10e-9
 Cl- = Cl-
-	-gamma	3.5	  0.015
-	-gamma	3.63  0.017 # cf. pitzer.dat
-	-dw	2.03e-9  194  1.6  6.9
-	-Vm  4.465  4.801  4.325  -2.847  1.748  0  -0.331  20.16  0  1
+	-gamma  3.5	0.015
+	-gamma  3.63  0.017 # cf. pitzer.dat
+	-Vm	4.465  4.801  4.325  -2.847  1.748  0  -0.331  20.16  0  1
 	-viscosity   0  0  0  0  0  0  1 # the reference solute
+	-dw	2.033e-9  164  3.214  0.6814  0.7554
 CO3-2 = CO3-2
-	-gamma	5.4	0
-        -dw	0.955e-9  28.9  14.3  98.1
-	-Vm  8.69  -10.2  -20.31  -0.131  4.65  0  3.75  0  -4.04e-2  0.678
-	-viscosity  0  0.301  4.12e-2  1.44e-3  1.41e-2  1.364  -2.00
+	-gamma  5.4	0
+	-Vm	5.65  -0.413  4.32e-2  -5.68  5.56  0  -0.97  150  -7.3e-3  0.866
+	-viscosity -0.307  0.461  6.91e-3  2.6e-4  -2.02e-2  1.666  -2.215
+	-dw	0.955e-9  -21  4.372  0.4288  0.7542  -10
 SO4-2 = SO4-2
-	-gamma	5.0	-0.04
-	-dw	1.07e-9  187  2.64  22.6
-        -Vm  9.379  3.26  0  -7.13  4.30  0  0  0  -3.73e-2  0 # with analytical_expressions for log K of NaSO4-, KSO4- & MgSO4, 0 - 200 oC
-	-viscosity  -1.83  1.907  4.8e-4  1.7e-3  -1.60e-2  4.40  -0.143
+	-gamma  5.0	-0.04
+	-Vm	-7.77  43.17  141.1  -42.45  3.794  1.40e-2  0  100.9  -5.713e-2  1.011e-4 # with analytical_expressions for log K of NaSO4-, KSO4- & MgSO4, 0 - 200 oC
+	-viscosity  -0.7887  0.813  1.86e-3   1.27e-3   -1.38e-2  4.668  -9.86e-2
+	-dw	1.07e-9  -3  35  0.3063  1e-9  -10
 NO3- = NO3-
-	-gamma	3.0	0
-	-dw	1.9e-9  184  1.85  3.85
-	-Vm  6.32  6.78  0  -3.06  0.346  0  0.93  0  -0.012  1
+	-gamma  3.0	0
+	-Vm	6.32  6.78  0  -3.06  0.346  0  0.93  0  -0.012  1
 	-viscosity  8.37e-2  -0.458  1.54e-2  0.340  1.79e-2  5.02e-2  0.7381
+	-dw	1.90e-9  150  1.281  0.3876  1e-9  -10
 AmmH+ = AmmH+
-	-gamma	2.5	0
-	-dw	1.98e-9  312  0.95  4.53
+	-gamma  2.5	0
 	-Vm  4.837  2.345  5.522  -2.88 1.096  3  -1.456  75.0  7.17e-3  1
 	-viscosity  9.9e-2  -0.159  1.36e-2  6.51e-3  3.21e-2  0.972
+	-dw	1.98e-9  -81  6.274  -4.118  -0.270
 H3BO3 = H3BO3
+	-Vm 7.0643  8.8547  3.5844  -3.1451  -0.20  # supcrt
 	-dw	1.1e-9
-	-Vm 7.0643  8.8547  3.5844  -3.1451 -.2000  # supcrt
 PO4-3 = PO4-3
-	-gamma	4.0	0
-	-dw	 0.612e-9
-	-Vm   1.24  -9.07  9.31  -2.4  5.61  0  0  0  -1.41e-2  1
+	-gamma  4.0	0
+	-Vm	1.24  -9.07  9.31  -2.4  5.61  0  0  0  -1.41e-2  1
+	-dw	0.612e-9
 F- = F-
-	-gamma	3.5	0
-	-dw	 1.46e-9  10
-	-Vm   0.928  1.36  6.27  -2.84  1.84  0  0  -0.318  0  1
-Li+ = Li+
-	-gamma	6.0	0
-	-dw	 1.03e-9  80
-	-Vm  -0.419  -0.069  13.16  -2.78  0.416  0  0.296  -12.4  -2.74e-3  1.26 # ref. 2 and Ellis, 1968, J. Chem. Soc. A, 1138
-	-viscosity  0.162  -2.45e-2  3.73e-2  9.7e-4  8.1e-4  2.087
+	-gamma  3.5	0
+	-Vm	0.928  1.36  6.27  -2.84  1.84  0  0  -0.318  0  1
+	-viscosity  0  2.85e-2  1.35e-2  6.11e-2  4.38e-3  1.384  0.586
+	-dw	1.46e-9  11  4.659  -0.176  1e-9
 Br- = Br-
-	-gamma	3.0	0
-	-dw	 2.01e-9  258
-	-Vm   6.72  2.85  4.21  -3.14  1.38  0  -9.56e-2  7.08  -1.56e-3  1
+	-gamma  3.0	0
+	-Vm	6.72  2.85  4.21  -3.14  1.38  0  -9.56e-2  7.08  -1.56e-3  1
 	-viscosity  -1.15e-2  -5.75e-2  5.72e-2  1.46e-2  0.116  0.9295  0.820
+	-dw	2.01e-9  121  5.939  -2.588  1e-9
 Zn+2 = Zn+2
-	-gamma	5.0	0
-	-dw	 0.715e-9
-	-Vm  -1.96  -10.4  14.3  -2.35  1.46  5  -1.43  24  1.67e-2  1.11
+	-gamma  5.0	0
+	-Vm	-1.96  -10.4  14.3  -2.35  1.46  5  -1.43  24  1.67e-2  1.11
+	-dw	0.715e-9
 Cd+2 = Cd+2
-	-dw	 0.717e-9
-	-Vm   1.63  -10.7  1.01  -2.34  1.47  5  0  0  0  1
+	-Vm	1.63  -10.7  1.01  -2.34  1.47  5  0  0  0  1
+	-dw	0.717e-9
 Pb+2 = Pb+2
-	-dw	 0.945e-9
-	-Vm  -.0051  -7.7939  8.8134  -2.4568  1.0788 4.5 # supcrt
+	-Vm	-0.0051  -7.7939  8.8134  -2.4568  1.0788 4.5 # supcrt
+	-dw	0.945e-9
 Cu+2 = Cu+2
-	-gamma	6.0	0
-	-dw	 0.733e-9
-	-Vm   -1.13  -10.5  7.29  -2.35  1.61  6  9.78e-2  0  3.42e-3  1
+	-gamma  6.0	0
+	-Vm	-1.13  -10.5  7.29  -2.35  1.61  6  9.78e-2  0  3.42e-3  1
+	-dw	0.733e-9
 # redox-uncoupled gases
 Hdg = Hdg # H2
-	-dw	 5.13e-9
-	-Vm 6.52  0.78  0.12 # supcrt
+	-Vm	6.52  0.78  0.12 # supcrt
+	-dw	5.13e-9
 Oxg = Oxg # O2
-	-dw	 2.35e-9
-	-Vm  5.7889  6.3536  3.2528  -3.0417  -0.3943 # supcrt
+	-Vm	5.7889  6.3536  3.2528  -3.0417  -0.3943 # supcrt
+	-dw	2.35e-9
 Mtg = Mtg # CH4
-	-dw   1.85e-9
-	-Vm   9.01  -1.11  0  -1.85  -1.50 # Hnedkovsky et al., 1996, JCT 28, 125
+	-Vm	9.01  -1.11  0  -1.85  -1.50 # Hnedkovsky et al., 1996, JCT 28, 125
+	-dw	1.85e-9
 Ntg = Ntg # N2
-	-dw	 1.96e-9  -90 # Cadogan et al. 2014, JCED 59, 519
 	-Vm 7 # Pray et al., 1952, IEC 44. 1146
+	-dw	1.96e-9  -90 # Cadogan et al. 2014, JCED 59, 519
 H2Sg = H2Sg # H2S
-	-dw	 2.1e-9
-        -Vm  1.39  28.3  0  -7.22  -0.59 # Hnedkovsky et al., 1996, JCT 28, 125
+	-Vm	1.39  28.3  0  -7.22  -0.59 # Hnedkovsky et al., 1996, JCT 28, 125
+	-dw	2.1e-9
 # aqueous species
 H2O = OH- + H+
 	-analytic  293.29227  0.1360833  -10576.913  -123.73158  0  -6.996455e-5
-	-gamma	3.5	0
-	-dw	 5.27e-9  548  0.52  1e-10
-	-Vm  -9.66  28.5  80.0 -22.9 1.89 0 1.09 0 0 1
+	-gamma  3.5	0
+	-Vm	-9.66  28.5  80.0 -22.9 1.89 0 1.09 0 0 1
 	-viscosity  -1.02e-1  0.189  9.4e-3  -4e-5  0  3.281  -2.053 # < 5 M Li,Na,KOH
+	-dw	5.27e-9  470  1.837  0.4096  0.3330
 2 H2O = O2 + 4 H+ + 4 e-
-	-log_k	-86.08
+	-log_k  -86.08
 	-delta_h 134.79 kcal
-	-dw	 2.35e-9
-	-Vm  5.7889  6.3536  3.2528  -3.0417  -0.3943 # supcrt
+	-Vm	5.7889  6.3536  3.2528  -3.0417  -0.3943 # supcrt
+	-dw	2.35e-9
 2 H+ + 2 e- = H2
-	-log_k	-3.15
+	-log_k  -3.15
 	-delta_h -1.759 kcal
-	-dw	 5.13e-9
-	-Vm 6.52  0.78  0.12 # supcrt
+	-Vm	6.52  0.78  0.12 # supcrt
+	-dw	5.13e-9
 H+ + Cl- = HCl
 	-log_k  -0.5
 	-analytical_expression  0.334  -2.684e-3  1.015 # from Pitzer.dat, up to 15 M HCl, 0 - 50�C
 	-gamma  0  0.4256
 	-viscosity  0.921  -0.765  8.32e-3  8.25e-4  2.53e-3 4.223
 CO3-2 + H+ = HCO3-
-	-log_k	10.329
-	-delta_h -3.561	kcal
+	-log_k  10.329; -delta_h  -3.561 kcal
 	-analytic  107.8871  0.03252849  -5151.79  -38.92561  563713.9
-	-gamma	5.4      0
-	-dw	1.18e-9  -182  0.351  -4.94
-	-Vm  9.03  -7.03e-2  -13.38  0  2.05  0  0  128  0  0.8242
-	-dw	1.18e-9  -182  0.351  -4.94
-	-viscosity  0  0.117  -2.91e-2  0  0  0  0.896
+	-gamma  5.4	0
+	-Vm	6.64  4.47  7.27  -4.78  1.51  0  -2.91  202  3.33e-2  0.895
+	-viscosity  -1  1.059  -1.32e-2  8.98e-2  3.10e-2  -0.974  0.986
+	-dw	1.18e-9  -133  3.421  0.2629  1e-9  -10
+	# -dw	1.18e-9  -216  3.397  -9.20e-2  -0.5492  -10
 CO3-2 + 2 H+ = CO2 + H2O
-	-log_k	16.681
-	-delta_h -5.738	kcal
-	-analytic	464.1965	0.09344813	-26986.16	-165.75951	2248628.9
-	-dw	 1.92e-9  -120 # TK dependence from Cadogan et al. 2014, , JCED 59, 519
-	-Vm   7.29  0.92  2.07  -1.23  -1.60 # McBride et al. 2015, JCED 60, 171
-	-gamma 0 0.066 # Rumpf et al. 1994, J. Sol. Chem. 23, 431
+	-log_k  16.681
+	-delta_h -5.738 kcal
+	-analytic  464.1965  0.09344813  -26986.16  -165.75951  2248628.9
+	-Vm	7.29  0.92  2.07  -1.23  -1.60 # McBride et al. 2015, JCED 60, 171
+	-gamma  0 0.066 # Rumpf et al. 1994, J. Sol. Chem. 23, 431
+	-dw	1.92e-9  -120 # TK dependence from Cadogan et al. 2014, , JCED 59, 519
 2CO2 = (CO2)2 # activity correction for CO2 solubility at high P, T
-	-log_k -1.8
+	-log_k  -1.8
 	-analytical_expression  8.68  -0.0103  -2190
-	-dw	 1.92e-9  -120 # TK dependence from Cadogan et al. 2014, , JCED 59, 519
-	-Vm   14.58  1.84  4.14  -2.46  -3.20
+	-Vm	14.58  1.84  4.14  -2.46  -3.20
+	-dw	1.92e-9  -120 # TK dependence from Cadogan et al. 2014, , JCED 59, 519
 CO3-2 + 10 H+ + 8 e- = CH4 + 3 H2O
-	-log_k	41.071
+	-log_k  41.071
 	-delta_h -61.039 kcal
-	-dw   1.85e-9
-	-Vm   9.01  -1.11  0  -1.85  -1.50 # Hnedkovsky et al., 1996, JCT 28, 125
+	-Vm	.01  -1.11  0  -1.85  -1.50 # Hnedkovsky et al., 1996, JCT 28, 125
+	-dw	1.85e-9
 SO4-2 + H+ = HSO4-
-	-log_k	1.988
-	-delta_h 3.85	kcal
-	-analytic	-56.889	0.006473	2307.9	19.8858
-	-dw	 1.33e-9
-	-Vm 8.2 9.2590  2.1108  -3.1618 1.1748  0 -0.3 15 0 1
+	-log_k  1.988; -delta_h 3.85    kcal
+	-analytic  -56.889  0.006473  2307.9  19.8858
+	-Vm	8.2  9.2590  2.1108  -3.1618  1.1748  0  -0.3  15  0  1
+	-dw	1.2e-9  1027  25  1.681  1e-9  -10 # a (=25) * mu^1.681
 HS- = S-2 + H+
-	-log_k	-12.918
-	-delta_h 12.1	kcal
-	-gamma	5.0	0
-	-dw	 0.731e-9
+	-log_k  -12.918
+	-delta_h 12.1   kcal
+	-gamma  5.0	0
+	-dw	0.731e-9
 SO4-2 + 9 H+ + 8 e- = HS- + 4 H2O
-	-log_k	33.65
+	-log_k  33.65
 	-delta_h -60.140 kcal
-	-gamma	3.5	0
-	-dw	 1.73e-9
-	-Vm  5.0119  4.9799  3.4765  -2.9849  1.4410 # supcrt
+	-gamma  3.5	0
+	-Vm	5.0119  4.9799  3.4765  -2.9849  1.4410 # supcrt
+	-dw	1.73e-9
 HS- + H+ = H2S
-	-log_k	6.994
-	-delta_h -5.30	kcal
+	-log_k  6.994; -delta_h  -5.30 kcal
 	-analytical  -11.17  0.02386  3279.0
-	-dw	 2.1e-9
-        -Vm  1.39  28.3  0  -7.22  -0.59 # Hnedkovsky et al., 1996, JCT 28, 125
+	-Vm	1.39  28.3  0  -7.22  -0.59 # Hnedkovsky et al., 1996, JCT 28, 125
+	-dw	2.1e-9
 2H2S = (H2S)2 # activity correction for H2S solubility at high P, T
 	-analytical_expression   10.227  -0.01384  -2200
-	-dw	 2.1e-9
-	-Vm   36.41  -71.95  0  0  2.58
+	-Vm	36.41  -71.95  0  0  2.58
+	-dw	2.1e-9
 H2Sg = HSg- + H+
-	-log_k	-6.994
-	-delta_h 5.30	kcal
+	-log_k  -6.994; -delta_h  5.30 kcal
 	-analytical_expression  11.17  -0.02386  -3279.0
-	-gamma 3.5	0
-	-dw	 1.73e-9
-	-Vm  5.0119  4.9799  3.4765  -2.9849  1.4410 # supcrt
+	-gamma  3.5	0
+	-Vm	5.0119  4.9799  3.4765  -2.9849  1.4410 # supcrt
+	-dw	1.73e-9
 2H2Sg = (H2Sg)2 # activity correction for H2S solubility at high P, T
 	-analytical_expression   10.227  -0.01384  -2200
-	-dw	 2.1e-9
-	-Vm   36.41  -71.95  0  0  2.58
+	-Vm	36.41  -71.95  0  0  2.58
+	-dw	2.1e-9
 NO3- + 2 H+ + 2 e- = NO2- + H2O
-	-log_k	28.570
+	-log_k  28.570
 	-delta_h -43.760 kcal
-	-gamma	3.0	0
-	-dw	 1.91e-9
-	-Vm  5.5864  5.8590  3.4472  -3.0212  1.1847 # supcrt
+	-gamma  3.0	0
+	-Vm	5.5864  5.8590  3.4472  -3.0212  1.1847 # supcrt
+	-dw	1.91e-9
 2 NO3- + 12 H+ + 10 e- = N2 + 6 H2O
-	-log_k	207.08
-	-delta_h -312.130	kcal
-	-dw	 1.96e-9  -90 # Cadogan et al. 2014, JCED 59, 519	
-	-Vm 7 # Pray et al., 1952, IEC 44. 1146
+	-log_k  207.08
+	-delta_h -312.130 kcal
+	-Vm	7 # Pray et al., 1952, IEC 44. 1146
+	-dw	1.96e-9  -90 # Cadogan et al. 2014, JCED 59, 519
 AmmH+ = Amm + H+
-	-log_k	-9.252
-	-delta_h 12.48	kcal
+	-log_k  -9.252
+	-delta_h 12.48  kcal
 	-analytic  0.6322  -0.001225  -2835.76
-	-dw	 2.28e-9
-	-Vm   6.69  2.8  3.58  -2.88  1.43
+	-Vm	6.69  2.8  3.58  -2.88  1.43
 	-viscosity  0.08  0  0  7.82e-3  -0.134  -0.986
+	-dw	2.28e-9
 #NO3- + 10 H+ + 8 e- = AmmH+ + 3 H2O
-#	-log_k	119.077
-#	-delta_h -187.055	kcal
-#	-gamma	2.5	0
-#	-Vm  4.837  2.345  5.522  -2.88 1.096  3  -1.456  75.0  7.17e-3  1
+#	  -log_k  119.077
+#	  -delta_h -187.055	  kcal
+#	  -gamma  2.5	0
+#	  -Vm	4.837  2.345  5.522  -2.88 1.096  3  -1.456  75.0  7.17e-3  1
 AmmH+ + SO4-2 = AmmHSO4-
-        -log_k  1.11;  -delta_h  13.2 kcal
-        -gamma  5  -0.163
-        -Vm  13.56  0  -31.15  0  0  0  11.20  0  -0.1287  1
-        -dw  1.1e-9  400  1.85  200
-        -viscosity  0.262  0  0  9.49e-2  3.81e-2  0.438  0.507
+	-gamma	6.0  -0.27
+	-log_k	1.27; 	-delta_h  4.9 kcal
+	-Vm	10.45  0  -12.26  0  2.578  0  12.67  0  -2.60e-2  0.3516
+	-viscosity  0.139  0  0  7.95e-3  2.73e-2  1.38  0.127
+	-dw	1.35e-9  500  25  3  1e-9  -10
 H3BO3 = H2BO3- + H+
-	-log_k	-9.24
-	-delta_h 3.224	kcal
+	-log_k  -9.24
+	-delta_h 3.224  kcal
 H3BO3 + F- = BF(OH)3-
-	-log_k	-0.4
-	-delta_h 1.850	kcal
+	-log_k  -0.4
+	-delta_h 1.850  kcal
 H3BO3 + 2 F- + H+ = BF2(OH)2- + H2O
-	-log_k	7.63
-	-delta_h 1.618	kcal
+	-log_k  7.63
+	-delta_h 1.618  kcal
 H3BO3 + 2 H+ + 3 F- = BF3OH- + 2 H2O
-	-log_k	13.67
-	-delta_h -1.614	kcal
+	-log_k  13.67
+	-delta_h -1.614 kcal
 H3BO3 + 3 H+ + 4 F- = BF4- + 3 H2O
-	-log_k	20.28
-	-delta_h -1.846	kcal
+	-log_k  20.28
+	-delta_h -1.846 kcal
 PO4-3 + H+ = HPO4-2
-	-log_k	12.346
-	-delta_h -3.530	kcal
-	-gamma	5.0	0
+	-log_k  12.346
+	-delta_h -3.530 kcal
+	-gamma  5.0	0
 	-dw	0.69e-9
-	-Vm   3.52  1.09  8.39  -2.82  3.34  0  0  0  0  1
+	-Vm	3.52  1.09  8.39  -2.82  3.34  0  0  0  0  1
 PO4-3 + 2 H+ = H2PO4-
-	-log_k	19.553
-	-delta_h -4.520	kcal
-	-gamma	5.4	0
-	-dw	 0.846e-9
-	-Vm   5.58  8.06  12.2  -3.11  1.3  0  0  0  1.62e-2  1
+	-log_k  19.553
+	-delta_h -4.520 kcal
+	-gamma  5.4	0
+	-Vm	5.58  8.06  12.2  -3.11  1.3  0  0  0  1.62e-2  1
+	-dw	0.846e-9
 PO4-3 + 3H+ = H3PO4
-	log_k	21.721 # log_k and delta_h from minteq.v4.dat, NIST46.3
-	delta_h	-10.1	kJ
-	-Vm   7.47  12.4  6.29  -3.29  0
+	log_k   21.721 # log_k and delta_h from minteq.v4.dat, NIST46.3
+	delta_h -10.1   kJ
+	-Vm	7.47  12.4  6.29  -3.29  0
 H+ + F- = HF
-	-log_k	3.18
-	-delta_h 3.18	kcal
-	-analytic	-2.033	0.012645	429.01
-	-Vm  3.4753  .7042  5.4732  -2.8081  -.0007 # supcrt
+	-log_k  3.18
+	-delta_h 3.18   kcal
+	-analytic  -2.033  0.012645  429.01
+	-Vm	3.4753  .7042  5.4732  -2.8081  -.0007 # supcrt
 H+ + 2 F- = HF2-
-	-log_k	3.76
-	-delta_h 4.550	kcal
-	-Vm  5.2263  4.9797  3.7928  -2.9849  1.2934 # supcrt
+	-log_k  3.76
+	-delta_h 4.550  kcal
+	-Vm	5.2263  4.9797  3.7928  -2.9849  1.2934 # supcrt
 Ca+2 + H2O = CaOH+ + H+
-	-log_k	-12.78
+	-log_k  -12.78
 Ca+2 + CO3-2 = CaCO3
-	-log_k	3.224
-	-delta_h 3.545	kcal
-	-analytic	-1228.732	-0.299440	35512.75	485.818
-	-dw 4.46e-10	# complexes: calc'd with the Pikal formula
-	-Vm  -.2430  -8.3748  9.0417  -2.4328  -.0300 # supcrt
+	-log_k  3.224; -delta_h  3.545 kcal
+	-analytic  -1228.732  -0.299440  35512.75  485.818
+	-dw 4.46e-10    # complexes: calc'd with the Pikal formula
+	-Vm	-.2430  -8.3748  9.0417  -2.4328  -.0300 # supcrt
 Ca+2 + CO3-2 + H+ = CaHCO3+
-	-log_k	11.435
-	-delta_h -0.871	kcal
-	-analytic	1317.0071	0.34546894	-39916.84	-517.70761	563713.9
-	-gamma	6.0	0
-	-dw 5.06e-10
-	-Vm  3.1911  .0104  5.7459  -2.7794  .3084 5.4 # supcrt
+	-log_k  11.435; -delta_h -0.871 kcal
+	-analytic  1317.0071  0.34546894  -39916.84  -517.70761  563713.9
+	-gamma  6.0	0
+	-Vm	3.1911  .0104  5.7459  -2.7794  .3084 5.4 # supcrt
+	-dw	5.06e-10
 Ca+2 + SO4-2 = CaSO4
-	-log_k	2.25
-	-delta_h 1.325	kcal
+	-log_k  2.25
+	-delta_h 1.325  kcal
 	-dw 4.71e-10
-	-Vm  2.7910  -.9666  6.1300  -2.7390  -.0010 # supcrt
+	-Vm	2.7910  -.9666  6.1300  -2.7390  -.0010 # supcrt
 Ca+2 + HSO4- = CaHSO4+
-	-log_k	  1.08
+	-log_k  1.08
 Ca+2 + PO4-3 = CaPO4-
-	-log_k	6.459
-	-delta_h 3.10	kcal
-	-gamma  5.4  0.0 
+	-log_k  6.459
+	-delta_h 3.10   kcal
+	-gamma  5.4  0.0
 Ca+2 + HPO4-2 = CaHPO4
-	-log_k	2.739
+	-log_k  2.739
 	-delta_h 3.3 kcal
 Ca+2 + H2PO4- = CaH2PO4+
-	-log_k	1.408
+	-log_k  1.408
 	-delta_h 3.4 kcal
-	-gamma  5.4  0.0 
+	-gamma  5.4  0.0
 # Ca+2 + F- = CaF+
 	# -log_k	0.94
 	# -delta_h 4.120	kcal
-	# -gamma  5.5  0.0 
-	# -Vm  .9846  -5.3773  7.8635  -2.5567  .6911 5.5 # supcrt
+	# -gamma	5.5  0.0
+	# -Vm   .9846  -5.3773  7.8635  -2.5567  .6911 5.5 # supcrt
 Mg+2 + H2O = MgOH+ + H+
-	-log_k	-11.44
+	-log_k  -11.44
 	-delta_h 15.952 kcal
-	-gamma	6.5	0
+	-gamma  6.5	0
 Mg+2 + CO3-2 = MgCO3
-	-log_k	2.98
-	-delta_h 2.713	kcal
-	-analytic	0.9910	0.00667
-	-dw 4.21e-10
-	-Vm  -.5837  -9.2067  9.3687  -2.3984  -.0300 # supcrt
+	-log_k  2.98
+	-delta_h 2.713  kcal
+	-analytic  0.9910  0.00667
+	-Vm	-0.5837  -9.2067  9.3687  -2.3984  -.0300 # supcrt
+	-dw	4.21e-10
 Mg+2 + H+ + CO3-2 = MgHCO3+
-	-log_k	11.399
+	-log_k  11.399
 	-delta_h -2.771 kcal
-	-analytic	48.6721	0.03252849	-2614.335	-18.00263	563713.9
-	-gamma	4.0	0
-	-dw 4.78e-10
-	-Vm  2.7171  -1.1469  6.2008  -2.7316  .5985 4 # supcrt
+	-analytic  48.6721  0.03252849  -2614.335  -18.00263  563713.9
+	-gamma  4.0	0
+	-Vm	2.7171  -1.1469  6.2008  -2.7316  .5985 4 # supcrt
+	-dw	4.78e-10
 Mg+2 + SO4-2 = MgSO4
-        -log_k  2.42; -delta_h  19.0 kJ
-        -analytical_expression  0  9.64e-3  -136 # mean salt gamma from Pitzer.dat and epsomite/hexahydrite/kieserite solubilities, 0 - 200 oC
-        -gamma  0  0.20
-        -Vm  13.18  -25.67  -21.23  0  0.800  0  0  0  0  0
-        -dw 4.45e-10
-        -viscosity  -0.590  0.768  -3.8e-4  0.283  1.1e-3  1.09  0
+	-gamma	0  0.20
+	-log_k	2.42; -delta_h  19.0 kJ
+	-analytical_expression  0  9.64e-3  -136 # mean salt gamma from Pitzer.dat and epsomite/hexahydrite/kieserite solubilities, 0 - 200 oC
+	-Vm	14.19  -24.43  -30.57  0  1.194  0  0  0  0  0
+	-viscosity  -0.5787  0.8305  0  0.2147  -1.06e-4  1.202  0
+	-dw	4.45e-10
 SO4-2 + MgSO4 = Mg(SO4)2-2
-        -log_k  0.52; -delta_h  -13.6 kJ
-        -analytical_expression  0  -1.51e-3  0  0  8.604e4 # mean salt gamma from Pitzer.dat and epsomite/hexahydrite/kieserite solubilities, 0 - 200 oC
-        -gamma  7  0.047
-        -Vm  12.725  -28.73  0.219  0  -0.264  0  23.44  0  0.213  5.1e-2
-        -Dw   1e-9  -2926  6.10e-2  -5.41
-        -viscosity  -0.162  9.6e-4  -4.65e-2  0.179  1.56e-2  1.66  0
+	-gamma  7  0.047
+	-log_k  0.52; -delta_h  -13.6 kJ
+	-analytical_expression  0  -1.51e-3  0  0  8.604e4 # mean salt gamma from Pitzer.dat and epsomite/hexahydrite/kieserite solubilities, 0 - 200 oC
+	-Vm	27.34  -30  -26.79  0  1.75e-2  0  0.4148  -0.6003  0  0
+	-viscosity  -6.34e-2  5e-4  -5.09e-2  0.1974  1.65e-2  1.568  0
+	-dw	0.69e-9  -661  35  -0.7452  0.4817  -10
 Mg+2 + PO4-3 = MgPO4-
-	-log_k	6.589
-	-delta_h 3.10	kcal
-	-gamma	5.4	0
+	-log_k  6.589
+	-delta_h 3.10   kcal
+	-gamma  5.4	0
 Mg+2 + HPO4-2 = MgHPO4
-	-log_k	2.87
+	-log_k  2.87
 	-delta_h 3.3 kcal
 Mg+2 + H2PO4- = MgH2PO4+
-	-log_k	1.513
+	-log_k  1.513
 	-delta_h 3.4 kcal
-	-gamma	5.4	0
+	-gamma  5.4	0
 Mg+2 + F- = MgF+
-	-log_k	1.82
-	-delta_h 3.20	kcal
-	-gamma	4.5	0
-	-Vm  .6494  -6.1958  8.1852  -2.5229  .9706 4.5 # supcrt
+	-log_k  1.82
+	-delta_h 3.20   kcal
+	-gamma  4.5	0
+	-Vm	.6494  -6.1958  8.1852  -2.5229  .9706 4.5 # supcrt
 Na+ + OH- = NaOH
-	-log_k	-10 # remove this complex
+	-log_k  -10 # remove this complex
 # Na+ + CO3-2 = NaCO3- # the CO3-2 cmplx is not necessary for the SC
 	# -log_k	1.27
 	# -delta_h 8.91 kcal
-	# -dw  1.2e-9  -400  1e-10  1e-10
-	# -Vm  3.812  0.196  20.0  -9.60  3.02  1e-5  2.65  0  2.54e-2  1
+	# -dw   1.2e-9  -400  1e-10  1e-10
+	# -Vm   3.812  0.196  20.0  -9.60  3.02  1e-5  2.65  0  2.54e-2  1
 	# -viscosity  0.104  -1.65  0.169  8.66e-2  2.60e-2  1.76  -0.90
 Na+ + HCO3- = NaHCO3
-	-log_k  -0.18; -delta_h  27 kJ
-        -analytical_expression  0.1  -6.111e-3  -1600  2.794 # optimized with data in Appelo, 2015, Appl. Geochem. 55, 62�71.
-        -gamma  0  0.23
-	-dw  6.73e-10  -400  1e-10  1e-10
-	-Vm  9  -6
-	-viscosity  0  0  0  0.1  3e-2
+	-log_k  -0.18; -delta_h  23 kJ
+	# -analytical_expression  0.1  -6.111e-3  -1600  2.794 # optimized with data in Appelo, 2015, Appl. Geochem. 55, 62�71.
+	-gamma  0  0.23
+	-Vm	11.58  0  0  0  1.894
+	-viscosity  1  -1.035  -4.78e-2  0.274  -6.27e-2  -4.17e-2  1.0
+	-dw	6.73e-10  -400  1e-10  1e-10
 Na+ + SO4-2 = NaSO4-
-        -log_k   0.6; -delta_h -14.4 kJ
-        -analytical_expression  -7.99  1.637e-2  0  0  3.29e5 # mirabilite/thenardite solubilities, 0 - 200 oC
-        -gamma 0 0
-        -Vm   9.993  -8.75  0  -2.95  2.59  0  8.40  0  -1.82e-2  0.672
-        -dw   1.183e-9  438  1e-10  1e-10
-        -viscosity  7.94e-2  6.96e-2  1.51e-2  7.62e-2  2.84e-2  1.74  0.120
+	-gamma 5.5 0
+	-log_k	0.6; -delta_h -14.4 kJ
+	-analytical_expression  255.903  0.10057  0  -1.11138e2  -8.5983e5 # mirabilite/thenardite solubilities, 0 - 200 oC
+	-Vm	1e-5  20.45  0  -3.75  2.433  0  6.106  0  -1.05e-2  0.6604
+	-viscosity  -1.045  1.215  2.32e-4  4.82e-2  2.67e-2  1.634  0
+	-dw  0.85e-9  -100  35  2.643  0.4323  -10
 Na+ + HPO4-2 = NaHPO4-
-	-log_k	0.29
-	-gamma	5.4	0
-	-Vm    5.2  8.1  13  -3  0.9  0  0  1.62e-2  1
+	-log_k  0.29
+	-gamma  5.4	0
+	-Vm	5.2  8.1  13  -3  0.9  0  0  1.62e-2  1
 Na+ + F- = NaF
-	-log_k	-0.24
-	-Vm  2.7483  -1.0708  6.1709  -2.7347  -.030 # supcrt
+	-log_k  -0.24
+	-Vm	2.7483  -1.0708  6.1709  -2.7347  -.030 # supcrt
 K+ + SO4-2 = KSO4-
-        -log_k   0.6; -delta_h -10.4 kJ
-        -analytical_expression  -4.022  8.217e-3  0  0  1.90e5 # arcanite solubility, 0 - 200 oC
-        -gamma  0  8.3e-3
-        -Vm  8.942  -5.05  -15.03  0  3.61  0  25.14  0  -5.06e-2  0.166
-        -dw  5.11e-10  1694  -0.587  -4.43
-        -viscosity  -2.71  3.09  6e-4  -0.629  9.38e-2  0.778  0.975
+	-gamma	5.4  0.19
+	-log_k	0.6; -delta_h -10.4 kJ
+	-analytical_expression  -3.0246  9.986e-3  0  0   1.093e5 # arcanite solubility, 0 - 200 oC
+	-Vm	1e-5  -30  -113.5  21.88  1.5  0  114.0  0  -0.1241  2.281e-2
+	-viscosity  -0.4572  0.7833  7e-4  -1.014  4.60e-3  0.5757  -0.224
+	-dw	0.52e-9  300  35  1.110  0.8  -10
 K+ + HPO4-2 = KHPO4-
-	-log_k	0.29
-	-gamma	5.4	0
-	-Vm   5.4  8.1  19  -3.1  0.7  0  0  0  1.62e-2  1
+	-log_k  0.29
+	-gamma  5.4	0
+	-Vm	5.4  8.1  19  -3.1  0.7  0  0  0  1.62e-2  1
 Fe+2 + H2O = FeOH+ + H+
-	-log_k	-9.5
-	-delta_h 13.20	kcal
-	-gamma	5.0	0
-Fe+2 + 3H2O = Fe(OH)3- + 3H+ 
+	-log_k  -9.5
+	-delta_h 13.20  kcal
+	-gamma  5.0	0
+Fe+2 + 3H2O = Fe(OH)3- + 3H+
 	-log_k -31.0
 	-delta_h 30.3 kcal
 	-gamma  5.0 0
 Fe+2 + Cl- = FeCl+
-	-log_k	0.14
+	-log_k  0.14
 Fe+2 + CO3-2 = FeCO3
-	-log_k	4.38
+	-log_k  4.38
 Fe+2 + HCO3- = FeHCO3+
-	-log_k	2.0
+	-log_k  2.0
 Fe+2 + SO4-2 = FeSO4
-	-log_k	2.25
-	-delta_h 3.230	kcal
-	-Vm   -13  0  123
+	-log_k  2.25
+	-delta_h 3.230  kcal
+	-Vm	-13  0  123
 Fe+2 + HSO4- = FeHSO4+
-	-log_k	1.08
+	-log_k  1.08
 Fe+2 + 2HS- = Fe(HS)2
-	-log_k	8.95
+	-log_k  8.95
 Fe+2 + 3HS- = Fe(HS)3-
-	-log_k	10.987
+	-log_k  10.987
 Fe+2 + HPO4-2 = FeHPO4
-	-log_k	3.6
+	-log_k  3.6
 Fe+2 + H2PO4- = FeH2PO4+
-	-log_k	2.7
-	-gamma	5.4	0
+	-log_k  2.7
+	-gamma  5.4	0
 Fe+2 + F- = FeF+
-	-log_k	1.0
+	-log_k  1.0
 Fe+2 = Fe+3 + e-
-	-log_k	-13.02
-	-delta_h 9.680	kcal
-	-gamma	9.0	0
+	-log_k  -13.02
+	-delta_h 9.680  kcal
+	-gamma  9.0	0
 Fe+3 + H2O = FeOH+2 + H+
-	-log_k	-2.19
-	-delta_h 10.4	kcal
-	-gamma	5.0	0
+	-log_k  -2.19
+	-delta_h 10.4   kcal
+	-gamma  5.0	0
 Fe+3 + 2 H2O = Fe(OH)2+ + 2 H+
-	-log_k	-5.67
-	-delta_h 17.1	kcal
-	-gamma	5.4	0
+	-log_k  -5.67
+	-delta_h 17.1   kcal
+	-gamma  5.4	0
 Fe+3 + 3 H2O = Fe(OH)3 + 3 H+
-	-log_k	-12.56
-	-delta_h 24.8	kcal
+	-log_k  -12.56
+	-delta_h 24.8   kcal
 Fe+3 + 4 H2O = Fe(OH)4- + 4 H+
-	-log_k	-21.6
-	-delta_h 31.9	kcal
-	-gamma	5.4	0
-Fe+2 + 2H2O = Fe(OH)2 + 2H+ 
+	-log_k  -21.6
+	-delta_h 31.9   kcal
+	-gamma  5.4	0
+Fe+2 + 2H2O = Fe(OH)2 + 2H+
 	-log_k  -20.57
-	-delta_h 28.565 kcal  
+	-delta_h 28.565 kcal
 2 Fe+3 + 2 H2O = Fe2(OH)2+4 + 2 H+
-	-log_k	-2.95
-	-delta_h 13.5	kcal
+	-log_k  -2.95
+	-delta_h 13.5   kcal
 3 Fe+3 + 4 H2O = Fe3(OH)4+5 + 4 H+
-	-log_k	-6.3
-	-delta_h 14.3	kcal
+	-log_k  -6.3
+	-delta_h 14.3   kcal
 Fe+3 + Cl- = FeCl+2
-	-log_k	1.48
-	-delta_h 5.6	kcal
-	-gamma	5.0	0
+	-log_k  1.48
+	-delta_h 5.6    kcal
+	-gamma  5.0	0
 Fe+3 + 2 Cl- = FeCl2+
-	-log_k	2.13
-	-gamma	5.0	0
+	-log_k  2.13
+	-gamma  5.0	0
 Fe+3 + 3 Cl- = FeCl3
-	-log_k	1.13
+	-log_k  1.13
 Fe+3 + SO4-2 = FeSO4+
-	-log_k	4.04
-	-delta_h 3.91	kcal
-	-gamma	5.0	0
+	-log_k  4.04
+	-delta_h 3.91   kcal
+	-gamma  5.0	0
 Fe+3 + HSO4- = FeHSO4+2
-	-log_k	2.48
+	-log_k  2.48
 Fe+3 + 2 SO4-2 = Fe(SO4)2-
-	-log_k	5.38
-	-delta_h 4.60	kcal
+	-log_k  5.38
+	-delta_h 4.60   kcal
 Fe+3 + HPO4-2 = FeHPO4+
-	-log_k	5.43
-	-delta_h 5.76	kcal
-	-gamma	5.0	0
+	-log_k  5.43
+	-delta_h 5.76   kcal
+	-gamma  5.0	0
 Fe+3 + H2PO4- = FeH2PO4+2
-	-log_k	5.43
-	-gamma	5.4	0
+	-log_k  5.43
+	-gamma  5.4	0
 Fe+3 + F- = FeF+2
-	-log_k	6.2
-	-delta_h 2.7	kcal
-	-gamma	5.0	0
+	-log_k  6.2
+	-delta_h 2.7    kcal
+	-gamma  5.0	0
 Fe+3 + 2 F- = FeF2+
-	-log_k	10.8
-	-delta_h 4.8	kcal
-	-gamma	5.0	0
+	-log_k  10.8
+	-delta_h 4.8    kcal
+	-gamma  5.0	0
 Fe+3 + 3 F- = FeF3
-	-log_k	14.0
-	-delta_h 5.4	kcal
+	-log_k  14.0
+	-delta_h 5.4    kcal
 Mn+2 + H2O = MnOH+ + H+
-	-log_k	-10.59
-	-delta_h 14.40	kcal
-	-gamma	5.0	0
-Mn+2 + 3H2O = Mn(OH)3- + 3H+ 
+	-log_k  -10.59
+	-delta_h 14.40  kcal
+	-gamma  5.0	0
+Mn+2 + 3H2O = Mn(OH)3- + 3H+
 	-log_k  -34.8
-	-gamma	5.0	0
+	-gamma  5.0	0
 Mn+2 + Cl- = MnCl+
-	-log_k	0.61
-	-gamma	5.0	0
-	-Vm   7.25  -1.08  -25.8  -2.73  3.99  5  0  0  0  1
+	-log_k  0.61
+	-gamma  5.0	0
+	-Vm	7.25  -1.08  -25.8  -2.73  3.99  5  0  0  0  1
 Mn+2 + 2 Cl- = MnCl2
-	-log_k	0.25
-	-Vm   1e-5  0  144
+	-log_k  0.25
+	-Vm	1e-5  0  144
 Mn+2 + 3 Cl- = MnCl3-
-	-log_k	-0.31
-	-gamma	5.0	0
-	-Vm   11.8  0  0  0  2.4  0  0  0  3.6e-2  1
+	-log_k  -0.31
+	-gamma  5.0	0
+	-Vm	11.8  0  0  0  2.4  0  0  0  3.6e-2  1
 Mn+2 + CO3-2 = MnCO3
-	-log_k	4.9
+	-log_k  4.9
 Mn+2 + HCO3- = MnHCO3+
-	-log_k	1.95
-	-gamma	5.0	0
+	-log_k  1.95
+	-gamma  5.0	0
 Mn+2 + SO4-2 = MnSO4
-	-log_k	2.25
-	-delta_h 3.370	kcal
-	-Vm  -1.31  -1.83  62.3  -2.7
+	-log_k  2.25
+	-delta_h 3.370  kcal
+	-Vm	-1.31  -1.83  62.3  -2.7
 Mn+2 + 2 NO3- = Mn(NO3)2
-	-log_k	0.6
-	-delta_h -0.396	kcal
-	-Vm  6.16  0  29.4  0  0.9
+	-log_k  0.6
+	-delta_h -0.396 kcal
+	-Vm	6.16  0  29.4  0  0.9
 Mn+2 + F- = MnF+
-	-log_k	0.84
-	-gamma	5.0	0
+	-log_k  0.84
+	-gamma  5.0	0
 Mn+2 = Mn+3 + e-
-	-log_k	-25.51
-	-delta_h 25.80	kcal
-	-gamma	9.0	0
+	-log_k  -25.51
+	-delta_h 25.80  kcal
+	-gamma  9.0	0
 Al+3 + H2O = AlOH+2 + H+
-	-log_k	-5.0
-	-delta_h 11.49	kcal
-	-analytic	-38.253	0.0	-656.27	14.327
-	-gamma	5.4	0
-	-Vm   -1.46  -11.4  10.2  -2.31  1.67  5.4  0  0  0  1  # Barta and Hepler, 1986, Can. J. Chem. 64, 353.
+	-log_k  -5.0
+	-delta_h 11.49  kcal
+	-analytic	  -38.253 0.0	-656.27 14.327
+	-gamma  5.4	0
+	-Vm	-1.46  -11.4  10.2  -2.31  1.67  5.4  0  0  0  1  # Barta and Hepler, 1986, Can. J. Chem. 64, 353.
 Al+3 + 2 H2O = Al(OH)2+ + 2 H+
-	-log_k	-10.1
-	-delta_h 26.90	kcal
-	-gamma	5.4	0
-	-analytic	88.50	0.0	-9391.6	-27.121
+	-log_k  -10.1
+	-delta_h 26.90  kcal
+	-gamma  5.4	0
+	-analytic	  88.50   0.0	-9391.6 -27.121
 Al+3 + 3 H2O = Al(OH)3 + 3 H+
-	-log_k	-16.9
-	-delta_h 39.89	kcal
-	-analytic	226.374	0.0	-18247.8	-73.597
+	-log_k  -16.9
+	-delta_h 39.89  kcal
+	-analytic	  226.374 0.0	-18247.8	-73.597
 Al+3 + 4 H2O = Al(OH)4- + 4 H+
-	-log_k	-22.7
-	-delta_h 42.30	kcal
-	-analytic	51.578	0.0	-11168.9	-14.865
-	-gamma	4.5	0
+	-log_k  -22.7
+	-delta_h 42.30  kcal
+	-analytic	  51.578  0.0	-11168.9	-14.865
+	-gamma  4.5	0
 	-dw 1.04e-9 # Mackin & Aller, 1983, GCA 47, 959
 Al+3 + SO4-2 = AlSO4+
-	-log_k	3.5
+	-log_k  3.5
 	-delta_h 2.29 kcal
-	-gamma	4.5	0
+	-gamma  4.5	0
 Al+3 + 2SO4-2 = Al(SO4)2-
-	-log_k	5.0
+	-log_k  5.0
 	-delta_h 3.11 kcal
-	-gamma	4.5	0
+	-gamma  4.5	0
 Al+3 + HSO4- = AlHSO4+2
-	-log_k	0.46
+	-log_k  0.46
 Al+3 + F- = AlF+2
-	-log_k	7.0
-	-delta_h 1.060	kcal
-	-gamma	5.4	0
+	-log_k  7.0
+	-delta_h 1.060  kcal
+	-gamma  5.4	0
 Al+3 + 2 F- = AlF2+
-	-log_k	12.7
-	-delta_h 1.980	kcal
-	-gamma	5.4	0
+	-log_k  12.7
+	-delta_h 1.980  kcal
+	-gamma  5.4	0
 Al+3 + 3 F- = AlF3
-	-log_k	16.8
-	-delta_h 2.160	kcal
+	-log_k  16.8
+	-delta_h 2.160  kcal
 Al+3 + 4 F- = AlF4-
-	-log_k	19.4
-	-delta_h 2.20	kcal
-	-gamma	4.5	0
+	-log_k  19.4
+	-delta_h 2.20   kcal
+	-gamma  4.5	0
 # Al+3 + 5 F- = AlF5-2
-	# log_k	20.6
-	# delta_h 1.840	kcal
+	# log_k 20.6
+	# delta_h 1.840 kcal
 # Al+3 + 6 F- = AlF6-3
-	# log_k	20.6
+	# log_k 20.6
 	# delta_h -1.670	kcal
 H4SiO4 = H3SiO4- + H+
-	-log_k	-9.83
-	-delta_h 6.12	kcal
-	-analytic	-302.3724	-0.050698	15669.69	108.18466	-1119669.0
-	-gamma	4	0
-	-Vm  7.94  1.0881  5.3224  -2.8240  1.4767 # supcrt + H2O in a1
+	-log_k  -9.83
+	-delta_h 6.12   kcal
+	-analytic	  -302.3724	  -0.050698	  15669.69	108.18466	  -1119669.0
+	-gamma  4	  0
+	-Vm	7.94  1.0881  5.3224  -2.8240  1.4767 # supcrt + H2O in a1
 H4SiO4 = H2SiO4-2 + 2 H+
-	-log_k	-23.0
-	-delta_h 17.6	kcal
-	-analytic	-294.0184	-0.072650	11204.49	108.18466	-1119669.0
-	-gamma	5.4	0
+	-log_k  -23.0
+	-delta_h 17.6   kcal
+	-analytic	  -294.0184	  -0.072650	  11204.49	108.18466	  -1119669.0
+	-gamma  5.4	0
 H4SiO4 + 4 H+ + 6 F- = SiF6-2 + 4 H2O
-	-log_k	30.18
+	-log_k  30.18
 	-delta_h -16.260	kcal
-	-gamma	5.0	0
-	-Vm  8.5311  13.0492  .6211  -3.3185  2.7716 # supcrt
+	-gamma  5.0	0
+	-Vm	8.5311  13.0492  .6211  -3.3185  2.7716 # supcrt
 Ba+2 + H2O = BaOH+ + H+
-	-log_k	-13.47
-	-gamma	5.0	0
+	-log_k  -13.47
+	-gamma  5.0	0
 Ba+2 + CO3-2 = BaCO3
-	-log_k	2.71
-	-delta_h 3.55	kcal
-	-analytic	0.113	0.008721
-	-Vm  .2907  -7.0717  8.5295  -2.4867  -.0300 # supcrt
+	-log_k  2.71
+	-delta_h 3.55   kcal
+	-analytic	  0.113   0.008721
+	-Vm	.2907  -7.0717  8.5295  -2.4867  -.0300 # supcrt
 Ba+2 + HCO3- = BaHCO3+
-	-log_k	0.982
+	-log_k  0.982
 	-delta_h 5.56 kcal
-	-analytic	-3.0938	0.013669
+	-analytic	  -3.0938 0.013669
 Ba+2 + SO4-2 = BaSO4
-	-log_k	2.7
+	-log_k  2.7
 Sr+2 + H2O = SrOH+ + H+
-	-log_k	-13.29
-	-gamma	5.0	0
+	-log_k  -13.29
+	-gamma  5.0	0
 Sr+2 + CO3-2 + H+ = SrHCO3+
-	-log_k	11.509
-	-delta_h 2.489	kcal
-	-analytic	104.6391	0.04739549	-5151.79	-38.92561	563713.9
-	-gamma	5.4	0
+	-log_k  11.509
+	-delta_h 2.489  kcal
+	-analytic	  104.6391	0.04739549	 -5151.79	-38.92561	  563713.9
+	-gamma  5.4	0
 Sr+2 + CO3-2 = SrCO3
-	-log_k	2.81
-	-delta_h 5.22	kcal
-	-analytic	-1.019	0.012826
-	-Vm  -.1787  -8.2177  8.9799  -2.4393  -.0300 # supcrt
+	-log_k  2.81
+	-delta_h 5.22   kcal
+	-analytic	  -1.019  0.012826
+	-Vm	-.1787  -8.2177  8.9799  -2.4393  -.0300 # supcrt
 Sr+2 + SO4-2 = SrSO4
-	-log_k	2.29
-	-delta_h 2.08	kcal
-	-Vm  6.7910  -.9666  6.1300  -2.7390  -.0010 # celestite solubility
+	-log_k  2.29
+	-delta_h 2.08   kcal
+	-Vm	6.7910  -.9666  6.1300  -2.7390  -.0010 # celestite solubility
 Li+ + SO4-2 = LiSO4-
-	-log_k	0.64
-	-gamma	5.0	0
+	-log_k  0.64
+	-gamma  5.0	0
 Cu+2 + e- = Cu+
-	-log_k	2.72
-	-delta_h 1.65	kcal
-	-gamma	2.5	0
+	-log_k  2.72
+	-delta_h 1.65   kcal
+	-gamma  2.5	0
 Cu+ + 2Cl- = CuCl2-
-	-log_k	  5.50
+	-log_k  5.50
 	-delta_h -0.42 kcal
 	-gamma  4.0  0
 Cu+ + 3Cl- = CuCl3-2
-	-log_k	  5.70
+	-log_k  5.70
 	-delta_h 0.26 kcal
-	-gamma  5.0  0.0  
-Cu+2 + CO3-2 = CuCO3 
-	-log_k	  6.73
-Cu+2 + 2CO3-2 = Cu(CO3)2-2 
-	-log_k	  9.83
+	-gamma  5.0  0.0
+Cu+2 + CO3-2 = CuCO3
+	-log_k  6.73
+Cu+2 + 2CO3-2 = Cu(CO3)2-2
+	-log_k  9.83
 Cu+2 + HCO3- = CuHCO3+
-	-log_k	  2.7	
-Cu+2 + Cl- = CuCl+ 
-	-log_k	  0.43
+	-log_k  2.7
+Cu+2 + Cl- = CuCl+
+	-log_k  0.43
 	-delta_h 8.65 kcal
 	-gamma  4.0  0
-	-Vm   -4.19  0  30.4  0  0  4  0  0  1.94e-2  1
-Cu+2 + 2Cl- = CuCl2 
-	-log_k	  0.16
+	-Vm	-4.19  0  30.4  0  0  4  0  0  1.94e-2  1
+Cu+2 + 2Cl- = CuCl2
+	-log_k  0.16
 	-delta_h 10.56 kcal
-	-Vm   26.8  0  -136
+	-Vm	26.8  0  -136
 Cu+2 + 3Cl- = CuCl3-
-	-log_k	  -2.29
+	-log_k  -2.29
 	-delta_h 13.69 kcal
 	-gamma  4.0  0
 Cu+2 + 4Cl- = CuCl4-2
-	-log_k	  -4.59
+	-log_k  -4.59
 	-delta_h 17.78 kcal
 	-gamma  5.0  0
-Cu+2 + F- = CuF+ 
-	-log_k	  1.26
+Cu+2 + F- = CuF+
+	-log_k  1.26
 	-delta_h 1.62 kcal
 Cu+2 + H2O = CuOH+ + H+
-	-log_k	-8.0
-	-gamma	4.0	0
+	-log_k  -8.0
+	-gamma  4.0	0
 Cu+2 + 2 H2O = Cu(OH)2 + 2 H+
-	-log_k	-13.68
+	-log_k  -13.68
 Cu+2 + 3 H2O = Cu(OH)3- + 3 H+
-	-log_k	-26.9
+	-log_k  -26.9
 Cu+2 + 4 H2O = Cu(OH)4-2 + 4 H+
-	-log_k	-39.6
-2Cu+2 + 2H2O = Cu2(OH)2+2 + 2H+ 
+	-log_k  -39.6
+2Cu+2 + 2H2O = Cu2(OH)2+2 + 2H+
 	-log_k  -10.359
 	-delta_h 17.539 kcal
 	-analytical  2.497  0.0  -3833.0
 Cu+2 + SO4-2 = CuSO4
-	-log_k	2.31
-	-delta_h 1.220	kcal
-	-Vm   5.21  0  -14.6
+	-log_k  2.31
+	-delta_h 1.220  kcal
+	-Vm	5.21  0  -14.6
 Cu+2 + 3HS- = Cu(HS)3-
 	-log_k  25.9
 Zn+2 + H2O = ZnOH+ + H+
-	-log_k	-8.96
+	-log_k  -8.96
 	-delta_h 13.4 kcal
 Zn+2 + 2 H2O = Zn(OH)2 + 2 H+
-	-log_k	-16.9
+	-log_k  -16.9
 Zn+2 + 3 H2O = Zn(OH)3- + 3 H+
-	-log_k	-28.4
+	-log_k  -28.4
 Zn+2 + 4 H2O = Zn(OH)4-2 + 4 H+
-	-log_k	-41.2
+	-log_k  -41.2
 Zn+2 + Cl- = ZnCl+
-	-log_k	0.43
+	-log_k  0.43
 	-delta_h 7.79 kcal
 	-gamma  4.0  0
-	-Vm   14.8  -3.91  -105.7  -2.62  0.203  4  0  0  -5.05e-2  1
+	-Vm	14.8  -3.91  -105.7  -2.62  0.203  4  0  0  -5.05e-2  1
 Zn+2 + 2 Cl- = ZnCl2
-	-log_k	0.45
+	-log_k  0.45
 	-delta_h 8.5 kcal
-	-Vm   -10.1  4.57  241  -2.97  -1e-3
+	-Vm	-10.1  4.57  241  -2.97  -1e-3
 Zn+2 + 3Cl- = ZnCl3-
-	-log_k	0.5
+	-log_k  0.5
 	-delta_h 9.56 kcal
 	-gamma  4.0  0
-	-Vm   0.772  15.5  -0.349  -3.42  1.25  0  -7.77  0  0  1 
+	-Vm	0.772  15.5  -0.349  -3.42  1.25  0  -7.77  0  0  1
 Zn+2 + 4Cl- = ZnCl4-2
-	-log_k	0.2
+	-log_k  0.2
 	-delta_h 10.96 kcal
 	-gamma  5.0  0
-	-Vm   28.42  28  -5.26  -3.94  2.67  0  0  0  4.62e-2 1
-Zn+2 + H2O + Cl- = ZnOHCl + H+ 
-	-log_k  -7.48  
+	-Vm	28.42  28  -5.26  -3.94  2.67  0  0  0  4.62e-2 1
+Zn+2 + H2O + Cl- = ZnOHCl + H+
+	-log_k  -7.48
 Zn+2 + 2HS- = Zn(HS)2
 	-log_k  14.94
 Zn+2 + 3HS- = Zn(HS)3-
-	-log_k  16.1  
+	-log_k  16.1
 Zn+2 + CO3-2 = ZnCO3
-	-log_k	5.3
+	-log_k  5.3
 Zn+2 + 2CO3-2 = Zn(CO3)2-2
-	-log_k	9.63
+	-log_k  9.63
 Zn+2 + HCO3- = ZnHCO3+
-	-log_k	2.1
+	-log_k  2.1
 Zn+2 + SO4-2 = ZnSO4
-	-log_k	2.37
+	-log_k  2.37
 	-delta_h 1.36 kcal
-	-Vm   2.51  0  18.8
+	-Vm	2.51  0  18.8
 Zn+2 + 2SO4-2 = Zn(SO4)2-2
-	-log_k	3.28
-	-Vm    10.9  0  -98.7  0  0  0  24  0 -0.236  1
-Zn+2 + Br- = ZnBr+ 
+	-log_k  3.28
+	-Vm	10.9  0  -98.7  0  0  0  24  0 -0.236  1
+Zn+2 + Br- = ZnBr+
 	-log_k  -0.58
 Zn+2 + 2Br- = ZnBr2
-	-log_k  -0.98	
-Zn+2 + F- = ZnF+ 
+	-log_k  -0.98
+Zn+2 + F- = ZnF+
 	-log_k  1.15
 	-delta_h 2.22 kcal
 Cd+2 + H2O = CdOH+ + H+
-	-log_k	-10.08
+	-log_k  -10.08
 	-delta_h 13.1 kcal
 Cd+2 + 2 H2O = Cd(OH)2 + 2 H+
-	-log_k	-20.35
+	-log_k  -20.35
 Cd+2 + 3 H2O = Cd(OH)3- + 3 H+
-	-log_k	-33.3
+	-log_k  -33.3
 Cd+2 + 4 H2O = Cd(OH)4-2 + 4 H+
-	-log_k	-47.35
-2Cd+2 + H2O = Cd2OH+3 + H+ 
+	-log_k  -47.35
+2Cd+2 + H2O = Cd2OH+3 + H+
 	-log_k  -9.39
 	-delta_h 10.9 kcal
-Cd+2 + H2O + Cl- = CdOHCl + H+ 
+Cd+2 + H2O + Cl- = CdOHCl + H+
 	-log_k  -7.404
 	-delta_h 4.355 kcal
 Cd+2 + NO3- = CdNO3+
 	-log_k  0.4
 	-delta_h -5.2 kcal
-	-Vm   5.95  0  -1.11  0  2.67  7  0  0  1.53e-2  1
+	-Vm	5.95  0  -1.11  0  2.67  7  0  0  1.53e-2  1
 Cd+2 + Cl- = CdCl+
-	-log_k	1.98
+	-log_k  1.98
 	-delta_h 0.59 kcal
-	-Vm   5.69  0  -30.2  0  0  6  0  0  0.112  1
+	-Vm	5.69  0  -30.2  0  0  6  0  0  0.112  1
 Cd+2 + 2 Cl- = CdCl2
-	-log_k	2.6
+	-log_k  2.6
 	-delta_h 1.24 kcal
-	-Vm   5.53
+	-Vm	5.53
 Cd+2 + 3 Cl- = CdCl3-
-	-log_k	2.4
+	-log_k  2.4
 	-delta_h 3.9 kcal
-	-Vm   4.6  0  83.9  0  0  0  0  0  0  1
+	-Vm	4.6  0  83.9  0  0  0  0  0  0  1
 Cd+2 + CO3-2 = CdCO3
-	-log_k	2.9
+	-log_k  2.9
 Cd+2 + 2CO3-2 = Cd(CO3)2-2
-	-log_k	6.4
+	-log_k  6.4
 Cd+2 + HCO3- = CdHCO3+
-	-log_k	1.5
+	-log_k  1.5
 Cd+2 + SO4-2 = CdSO4
-	-log_k	2.46
+	-log_k  2.46
 	-delta_h 1.08 kcal
-	-Vm   10.4  0  57.9
+	-Vm	10.4  0  57.9
 Cd+2 + 2SO4-2 = Cd(SO4)2-2
-	-log_k	3.5
-	-Vm   -6.29  0  -93  0  9.5  7  0  0  0  1
-Cd+2 + Br- = CdBr+ 
+	-log_k  3.5
+	-Vm	-6.29  0  -93  0  9.5  7  0  0  0  1
+Cd+2 + Br- = CdBr+
 	-log_k  2.17
 	-delta_h -0.81 kcal
 Cd+2 + 2Br- = CdBr2
 	-log_k  2.9
-Cd+2 + F- = CdF+ 
+Cd+2 + F- = CdF+
 	-log_k  1.1
 Cd+2 + 2F- = CdF2
-	-log_k  1.5  
-Cd+2 + HS- = CdHS+ 
+	-log_k  1.5
+Cd+2 + HS- = CdHS+
 	-log_k  10.17
-Cd+2 + 2HS- = Cd(HS)2 
+Cd+2 + 2HS- = Cd(HS)2
 	-log_k  16.53
 Cd+2 + 3HS- = Cd(HS)3-
 	-log_k  18.71
 Cd+2 + 4HS- = Cd(HS)4-2
-	-log_k  20.9  
+	-log_k  20.9
 Pb+2 + H2O = PbOH+ + H+
-	-log_k	-7.71
+	-log_k  -7.71
 Pb+2 + 2 H2O = Pb(OH)2 + 2 H+
-	-log_k	-17.12
+	-log_k  -17.12
 Pb+2 + 3 H2O = Pb(OH)3- + 3 H+
-	-log_k	-28.06
+	-log_k  -28.06
 Pb+2 + 4 H2O = Pb(OH)4-2 + 4 H+
-	-log_k	-39.7
+	-log_k  -39.7
 2 Pb+2 + H2O = Pb2OH+3 + H+
-	-log_k	-6.36
+	-log_k  -6.36
 Pb+2 + Cl- = PbCl+
-	-log_k	1.6
+	-log_k  1.6
 	-delta_h 4.38 kcal
-	-Vm  2.8934  -.7165  6.0316  -2.7494  .1281 6 # supcrt
+	-Vm	2.8934  -.7165  6.0316  -2.7494  .1281 6 # supcrt
 Pb+2 + 2 Cl- = PbCl2
-	-log_k	1.8
+	-log_k  1.8
 	-delta_h 1.08 kcal
-	-Vm  6.5402  8.1879  2.5318  -3.1175  -.0300 # supcrt
+	-Vm	6.5402  8.1879  2.5318  -3.1175  -.0300 # supcrt
 Pb+2 + 3 Cl- = PbCl3-
-	-log_k	1.7
+	-log_k  1.7
 	-delta_h 2.17 kcal
-	-Vm  11.0396  19.1743  -1.7863  -3.5717  .7356 # supcrt
+	-Vm	11.0396  19.1743  -1.7863  -3.5717  .7356 # supcrt
 Pb+2 + 4 Cl- = PbCl4-2
-	-log_k	1.38
+	-log_k  1.38
 	-delta_h 3.53 kcal
-	-Vm  16.4150  32.2997  -6.9452  -4.1143  2.3118 # supcrt
+	-Vm	16.4150  32.2997  -6.9452  -4.1143  2.3118 # supcrt
 Pb+2 + CO3-2 = PbCO3
-	-log_k	7.24
+	-log_k  7.24
 Pb+2 + 2 CO3-2 = Pb(CO3)2-2
-	-log_k	10.64
+	-log_k  10.64
 Pb+2 + HCO3- = PbHCO3+
-	-log_k	2.9
+	-log_k  2.9
 Pb+2 + SO4-2 = PbSO4
-	-log_k	2.75
+	-log_k  2.75
 Pb+2 + 2 SO4-2 = Pb(SO4)2-2
-	-log_k	3.47
-Pb+2 + 2HS- = Pb(HS)2 
+	-log_k  3.47
+Pb+2 + 2HS- = Pb(HS)2
 	-log_k  15.27
 Pb+2 + 3HS- = Pb(HS)3-
 	-log_k  16.57
-3Pb+2 + 4H2O = Pb3(OH)4+2 + 4H+ 
+3Pb+2 + 4H2O = Pb3(OH)4+2 + 4H+
 	-log_k  -23.88
-	-delta_h 26.5 kcal  
+	-delta_h 26.5 kcal
 Pb+2 + NO3- = PbNO3+
-	-log_k	1.17
-Pb+2 + Br- = PbBr+ 
+	-log_k  1.17
+Pb+2 + Br- = PbBr+
 	-log_k  1.77
 	-delta_h 2.88 kcal
-Pb+2 + 2Br- = PbBr2 
-	-log_k  1.44	
-Pb+2 + F- = PbF+ 
+Pb+2 + 2Br- = PbBr2
+	-log_k  1.44
+Pb+2 + F- = PbF+
 	-log_k  1.25
 Pb+2 + 2F- = PbF2
 	-log_k  2.56
 Pb+2 + 3F- = PbF3-
 	-log_k  3.42
 Pb+2 + 4F- = PbF4-2
-	-log_k  3.1  
+	-log_k  3.1
 
 PHASES
 Calcite
 	CaCO3 = CO3-2 + Ca+2
-	-log_k	-8.48
+	-log_k  -8.48
 	-delta_h -2.297 kcal
 	-analytic 17.118  -0.046528  -3496 # 0 - 250�C, Ellis, 1959, Plummer and Busenberg, 1982
 	-Vm 36.9 cm3/mol # MW (100.09 g/mol) / rho (2.71 g/cm3)
 Aragonite
 	CaCO3 = CO3-2 + Ca+2
-	-log_k	-8.336
+	-log_k  -8.336
 	-delta_h -2.589 kcal
-	-analytic	-171.9773	-0.077993	2903.293	71.595
+	-analytic	  -171.9773	  -0.077993	  2903.293	71.595
 	-Vm 34.04
 Dolomite
 	CaMg(CO3)2 = Ca+2 + Mg+2 + 2 CO3-2
-	-log_k	-17.09
+	-log_k  -17.09
 	-delta_h  -9.436 kcal
 	-analytic  31.283  -0.0898  -6438 #  25�C: Hemingway and Robie, 1994; 50�175�C: B�n�zeth et al., 2018, GCA 224, 262-275.
 	-Vm 64.5
 Siderite
 	FeCO3 = Fe+2 + CO3-2
-	-log_k	-10.89
+	-log_k  -10.89
 	-delta_h  -2.480 kcal
 	-Vm 29.2
 Rhodochrosite
 	MnCO3 = Mn+2 + CO3-2
-	-log_k	-11.13
+	-log_k  -11.13
 	-delta_h  -1.430 kcal
 	-Vm 31.1
 Strontianite
 	SrCO3 = Sr+2 + CO3-2
-	-log_k	-9.271
+	-log_k  -9.271
 	-delta_h -0.400 kcal
-	-analytic	155.0305	0.0	-7239.594	-56.58638
+	-analytic	  155.0305	0.0	-7239.594	  -56.58638
 	-Vm 39.69
 Witherite
 	BaCO3 = Ba+2 + CO3-2
-	-log_k	-8.562
+	-log_k  -8.562
 	-delta_h  0.703 kcal
-	-analytic	607.642	0.121098	-20011.25	-236.4948
+	-analytic	  607.642 0.121098	-20011.25	  -236.4948
 	-Vm 46
 Gypsum
 	CaSO4:2H2O = Ca+2 + SO4-2 + 2 H2O
-	-log_k	-4.58
+	-log_k  -4.58
 	-delta_h -0.109 kcal
-	-analytic	68.2401	0.0	-3221.51	-25.0627
+	-analytic	  68.2401 0.0	-3221.51	-25.0627
 	-analytical_expression  93.7  5.99E-03  -4e3  -35.019 # better fits the appendix data of Appelo, 2015, AG 55, 62
 	-Vm 73.9 # 172.18 / 2.33  (Vm H2O = 13.9 cm3/mol)
 Anhydrite
 	CaSO4 = Ca+2 + SO4-2
-	-log_k	-4.36
+	-log_k  -4.36
 	-delta_h -1.710 kcal
 	-analytic  84.90  0  -3135.12  -31.79 # 50 - 160oC, 1 - 1e3 atm, anhydrite dissolution, Blount and Dickson, 1973, Am. Mineral. 58, 323.
 	-Vm 46.1 # 136.14 / 2.95
 Celestite
 	SrSO4 = Sr+2 + SO4-2
-	-log_k	-6.63
+	-log_k  -6.63
 	-delta_h -4.037 kcal
-#	-analytic	-14805.9622	-2.4660924	756968.533	5436.3588	-40553604.0
+#	  -analytic	  -14805.9622	-2.4660924	 756968.533	 5436.3588	  -40553604.0
 	-analytic  -7.14 6.11e-3  75 0 0 -1.79e-5  # Howell et al., 1992, JCED 37, 464.
 	-Vm 46.4
 Barite
 	BaSO4 = Ba+2 + SO4-2
-	-log_k	-9.97
+	-log_k  -9.97
 	-delta_h  6.35 kcal
 	-analytical_expression  -282.43  -8.972e-2  5822  113.08 # Blount 1977; Templeton, 1960
 	-Vm 52.9
@@ -1023,176 +1025,176 @@ Thenardite
 	-analytical_expression  57.185  8.6024e-2  0  -30.8341  0  -7.6905e-5 # ref. 3
 	-Vm 52.9
 Epsomite
-        MgSO4:7H2O  =  Mg+2 + SO4-2 + 7 H2O
-        log_k      -1.74; -delta_h 10.57 kJ
-        -analytical_expression  -3.59  6.21e-3
-        Vm 147
+	MgSO4:7H2O  =  Mg+2 + SO4-2 + 7 H2O
+	log_k	 -1.74; -delta_h 10.57 kJ
+	-analytical_expression  -3.59  6.21e-3
+	Vm 147
 Hexahydrite
-        MgSO4:6H2O  =  Mg+2 + SO4-2 + 6 H2O
-        log_k      -1.57; -delta_h 2.35 kJ
-        -analytical_expression  -1.978  1.38e-3
-        Vm 132
+	MgSO4:6H2O  =  Mg+2 + SO4-2 + 6 H2O
+	log_k	 -1.57; -delta_h 2.35 kJ
+	-analytical_expression  -1.978  1.38e-3
+	Vm 132
 Kieserite
-        MgSO4:H2O  =  Mg+2 + SO4-2 + H2O
-        log_k      -1.16; -delta_h 9.22 kJ
-        -analytical_expression  29.485  -5.07e-2  0  -2.662  -7.95e5
-        Vm 53.8
+	MgSO4:H2O  =  Mg+2 + SO4-2 + H2O
+	log_k	 -1.16; -delta_h 9.22 kJ
+	-analytical_expression  29.485  -5.07e-2  0  -2.662  -7.95e5
+	Vm 53.8
 Hydroxyapatite
 	Ca5(PO4)3OH + 4 H+ = H2O + 3 HPO4-2 + 5 Ca+2
-	-log_k	 -3.421
+	-log_k  -3.421
 	-delta_h -36.155 kcal
 	-Vm 128.9
 Fluorite
 	CaF2 = Ca+2 + 2 F-
-	-log_k	-10.6
+	-log_k  -10.6
 	-delta_h   4.69 kcal
-	-analytic	66.348	0.0	-4298.2	-25.271
+	-analytic	  66.348  0.0	-4298.2 -25.271
 	-Vm 15.7
 SiO2(a)
 	SiO2 + 2 H2O = H4SiO4
-	-log_k	-2.71
+	-log_k  -2.71
 	-delta_h  3.340 kcal
-	-analytic	-0.26	0.0	-731.0
+	-analytic	  -0.26   0.0	-731.0
 Chalcedony
 	SiO2 + 2 H2O = H4SiO4
-	-log_k	-3.55
+	-log_k  -3.55
 	-delta_h  4.720 kcal
-	-analytic	-0.09	0.0	-1032.0
+	-analytic	  -0.09   0.0	-1032.0
 	-Vm 23.1
 Quartz
 	SiO2 + 2 H2O = H4SiO4
-	-log_k	-3.98
+	-log_k  -3.98
 	-delta_h  5.990 kcal
-	-analytic	0.41	0.0	-1309.0
+	-analytic	  0.41    0.0	-1309.0
 	-Vm 22.67
 Gibbsite
 	Al(OH)3 + 3 H+ = Al+3 + 3 H2O
-	-log_k	  8.11
+	-log_k  8.11
 	-delta_h -22.800 kcal
 	-Vm 32.22
 Al(OH)3(a)
 	Al(OH)3 + 3 H+ = Al+3 + 3 H2O
-	-log_k	 10.8
+	-log_k  10.8
 	-delta_h -26.500 kcal
 Kaolinite
 	Al2Si2O5(OH)4 + 6 H+ = H2O + 2 H4SiO4 + 2 Al+3
-	-log_k	  7.435
+	-log_k  7.435
 	-delta_h -35.300 kcal
 	-Vm 99.35
 Albite
 	NaAlSi3O8 + 8 H2O = Na+ + Al(OH)4- + 3 H4SiO4
-	-log_k	-18.002
+	-log_k  -18.002
 	-delta_h 25.896 kcal
 	-Vm 101.31
 Anorthite
 	CaAl2Si2O8 + 8 H2O = Ca+2 + 2 Al(OH)4- + 2 H4SiO4
-	-log_k	-19.714
+	-log_k  -19.714
 	-delta_h 11.580 kcal
 	-Vm 105.05
 K-feldspar
 	KAlSi3O8 + 8 H2O = K+ + Al(OH)4- + 3 H4SiO4
-	-log_k	-20.573
-	-delta_h 30.820	kcal
+	-log_k  -20.573
+	-delta_h 30.820 kcal
 	-Vm 108.15
 K-mica
 	KAl3Si3O10(OH)2 + 10 H+ = K+ + 3 Al+3 + 3 H4SiO4
-	-log_k	12.703
+	-log_k  12.703
 	-delta_h -59.376 kcal
 Chlorite(14A)
 	Mg5Al2Si3O10(OH)8 + 16H+ = 5Mg+2 + 2Al+3 + 3H4SiO4 + 6H2O
-	-log_k	68.38
+	-log_k  68.38
 	-delta_h -151.494 kcal
 Ca-Montmorillonite
 	Ca0.165Al2.33Si3.67O10(OH)2 + 12 H2O = 0.165Ca+2 + 2.33 Al(OH)4- + 3.67 H4SiO4 + 2 H+
-	-log_k	-45.027
-	-delta_h 58.373	kcal
+	-log_k  -45.027
+	-delta_h 58.373 kcal
 	-Vm 156.16
 Talc
 	Mg3Si4O10(OH)2 + 4 H2O + 6 H+ = 3 Mg+2 + 4 H4SiO4
-	-log_k	21.399
+	-log_k  21.399
 	-delta_h -46.352 kcal
 	-Vm 68.34
 Illite
 	K0.6Mg0.25Al2.3Si3.5O10(OH)2 + 11.2H2O = 0.6K+ + 0.25Mg+2 + 2.3Al(OH)4- + 3.5H4SiO4 + 1.2H+
-	-log_k	-40.267
+	-log_k  -40.267
 	-delta_h 54.684 kcal
 	-Vm 141.48
 Chrysotile
 	Mg3Si2O5(OH)4 + 6 H+ = H2O + 2 H4SiO4 + 3 Mg+2
-	-log_k	32.2
+	-log_k  32.2
 	-delta_h -46.800 kcal
-	-analytic	13.248	0.0	10217.1	-6.1894
-	-Vm  106.5808  # 277.11/2.60
+	-analytic	  13.248  0.0	10217.1 -6.1894
+	-Vm	106.5808  # 277.11/2.60
 Sepiolite
 	Mg2Si3O7.5OH:3H2O + 4 H+ + 0.5H2O = 2 Mg+2 + 3 H4SiO4
-	-log_k	15.760
+	-log_k  15.760
 	-delta_h -10.700 kcal
 	-Vm 143.765
 Sepiolite(d)
 	Mg2Si3O7.5OH:3H2O + 4 H+ + 0.5H2O = 2 Mg+2 + 3 H4SiO4
-	-log_k	18.66
+	-log_k  18.66
 Hematite
 	Fe2O3 + 6 H+ = 2 Fe+3 + 3 H2O
-	-log_k	-4.008
+	-log_k  -4.008
 	-delta_h -30.845 kcal
 	-Vm 30.39
 Goethite
 	FeOOH + 3 H+ = Fe+3 + 2 H2O
-	-log_k	-1.0
-	-delta_h	 -14.48 kcal
+	-log_k  -1.0
+	-delta_h	-14.48 kcal
 	-Vm 20.84
 Fe(OH)3(a)
 	Fe(OH)3 + 3 H+ = Fe+3 + 3 H2O
-	-log_k	4.891
+	-log_k  4.891
 Pyrite
 	FeS2 + 2 H+ + 2 e- = Fe+2 + 2 HS-
-	-log_k	-18.479
+	-log_k  -18.479
 	-delta_h 11.300 kcal
 	-Vm 23.48
 FeS(ppt)
 	FeS + H+ = Fe+2 + HS-
-	-log_k	-3.915
+	-log_k  -3.915
 Mackinawite
 	FeS + H+ = Fe+2 + HS-
-	-log_k	-4.648
+	-log_k  -4.648
 	-Vm 20.45
 Sulfur
 	S + 2H+ + 2e- = H2S
-	-log_k	4.882
+	-log_k  4.882
 	-delta_h -9.5 kcal
 Vivianite
 	Fe3(PO4)2:8H2O = 3 Fe+2 + 2 PO4-3 + 8 H2O
-	-log_k	-36.0
-Pyrolusite	# H2O added for surface calc's
+	-log_k  -36.0
+Pyrolusite	 # H2O added for surface calc's
 	MnO2:H2O + 4 H+ + 2 e- = Mn+2 + 3 H2O
-	-log_k	41.38
+	-log_k  41.38
 	-delta_h -65.110 kcal
 Hausmannite
 	Mn3O4 + 8 H+ + 2 e- = 3 Mn+2 + 4 H2O
-	-log_k	61.03
+	-log_k  61.03
 	-delta_h -100.640 kcal
 Manganite
 	MnOOH + 3 H+ + e- = Mn+2 + 2 H2O
-	-log_k	25.34
+	-log_k  25.34
 Pyrochroite
 	Mn(OH)2 + 2 H+ = Mn+2 + 2 H2O
-	-log_k	15.2
+	-log_k  15.2
 Halite
 	NaCl  =  Cl- + Na+
-	log_k	  1.570
+	log_k   1.570
 	-delta_h  1.37
 	#-analytic -713.4616   -.1201241   37302.21    262.4583    -2106915.
 	-Vm 27.1
 Sylvite
 	KCl  = K+ + Cl-
-	log_k	   0.900
+	log_k   0.900
 	-delta_h  8.5
-	# -analytic     3.984     0.0	 -919.55
+	# -analytic	3.984	0.0   -919.55
 	Vm 37.5
 # Gases...
 CO2(g)
 	CO2 = CO2
-	-log_k	-1.468
+	-log_k  -1.468
 	-delta_h -4.776 kcal
 	-analytic   10.5624  -2.3547e-2  -3972.8  0  5.8746e5  1.9194e-5
 	-T_c  304.2 # critical T, K
@@ -1210,18 +1212,18 @@ O2(g)
 	-T_c  154.6; -P_c   49.80; -Omega 0.021
 H2(g)
 	H2 = H2
-	-log_k	   -3.1050
+	-log_k  -3.1050
 	-delta_h -4.184  kJ
 	-analytic   -9.3114    4.6473e-3   -49.335    1.4341    1.2815e5
 	-T_c  33.2; -P_c   12.80; -Omega -0.225
 N2(g)
 	N2 = N2
-	-log_k		 -3.1864
+	-log_k	  -3.1864
 	-analytic -58.453 1.818e-3  3199  17.909 -27460
 	-T_c  126.2; -P_c   33.50; -Omega 0.039
 H2S(g)
 	H2S  =  H+ + HS-
-	log_k	   -7.93
+	log_k   -7.93
 	-delta_h   9.1
 	-analytic -45.07  -0.02418  0  17.9205 # H2S solubilities, 0 - 300�C, 1 - 987 atm, Jiang et al., 2020, CG 555, 119816
 	-T_c  373.2; -P_c  88.20; -Omega 0.1
@@ -1232,7 +1234,7 @@ CH4(g)
 	-T_c  190.6 ; -P_c   45.40 ; -Omega 0.008
 Amm(g)
 	Amm = Amm
-	-log_k	   1.7966
+	-log_k  1.7966
 	-analytic -18.758 3.3670e-4 2.5113e3 4.8619 39.192
 	-T_c  405.6; -P_c   111.3; -Omega 0.25
 # redox-uncoupled gases
@@ -1255,151 +1257,151 @@ Mtg(g)
 	-T_c  190.6 ; -P_c   45.40 ; -Omega 0.008
 H2Sg(g)
 	H2Sg  =  H+ + HSg-
-	log_k	   -7.93
+	log_k   -7.93
 	-delta_h   9.1
 	-analytic -45.07  -0.02418  0  17.9205 # H2S solubilities, 0 - 300�C, 1 - 987 atm, Jiang et al., 2020, CG 555, 119816
 	-T_c  373.2 ; -P_c  88.20 ; -Omega 0.1
 Melanterite
 	FeSO4:7H2O = 7 H2O + Fe+2 + SO4-2
-	-log_k	-2.209
-	-delta_h 4.910	kcal
-	-analytic	1.447	-0.004153	0.0	0.0	-214949.0
+	-log_k  -2.209
+	-delta_h 4.910  kcal
+	-analytic	  1.447   -0.004153	  0.0	0.0	-214949.0
 Alunite
 	KAl3(SO4)2(OH)6 + 6 H+ = K+ + 3 Al+3 + 2 SO4-2 + 6H2O
-	-log_k	-1.4
+	-log_k  -1.4
 	-delta_h -50.250 kcal
 Jarosite-K
 	KFe3(SO4)2(OH)6 + 6 H+ = 3 Fe+3 + 6 H2O + K+ + 2 SO4-2
-	-log_k	-9.21
+	-log_k  -9.21
 	-delta_h -31.280 kcal
 Zn(OH)2(e)
 	Zn(OH)2 + 2 H+ = Zn+2 + 2 H2O
-	-log_k	11.5
+	-log_k  11.5
 Smithsonite
 	ZnCO3 = Zn+2 + CO3-2
-	-log_k	-10.0
-	-delta_h -4.36	kcal
+	-log_k  -10.0
+	-delta_h -4.36  kcal
 Sphalerite
 	ZnS + H+ = Zn+2 + HS-
-	-log_k	-11.618
-	-delta_h 8.250	kcal
-Willemite	289
+	-log_k  -11.618
+	-delta_h 8.250  kcal
+Willemite	  289
 	Zn2SiO4 + 4H+ = 2Zn+2 + H4SiO4
-	-log_k	15.33
-	-delta_h -33.37	kcal
+	-log_k  15.33
+	-delta_h -33.37 kcal
 Cd(OH)2
 	Cd(OH)2 + 2 H+ = Cd+2 + 2 H2O
-	-log_k	13.65
-Otavite	315
+	-log_k  13.65
+Otavite 315
 	CdCO3 = Cd+2 + CO3-2
-	-log_k	-12.1
-	-delta_h -0.019	kcal
-CdSiO3	328
+	-log_k  -12.1
+	-delta_h -0.019 kcal
+CdSiO3  328
 	CdSiO3 + H2O + 2H+ = Cd+2 + H4SiO4
-	-log_k	9.06
-	-delta_h -16.63	kcal
-CdSO4	329
+	-log_k  9.06
+	-delta_h -16.63 kcal
+CdSO4   329
 	CdSO4 = Cd+2 + SO4-2
-	-log_k	-0.1
-	-delta_h -14.74	kcal
-Cerussite	365
+	-log_k  -0.1
+	-delta_h -14.74 kcal
+Cerussite	  365
 	PbCO3 = Pb+2 + CO3-2
-	-log_k	-13.13
-	-delta_h 4.86	kcal
-Anglesite	384
+	-log_k  -13.13
+	-delta_h 4.86   kcal
+Anglesite	  384
 	PbSO4 = Pb+2 + SO4-2
-	-log_k	-7.79
-	-delta_h 2.15	kcal
-Pb(OH)2	389
+	-log_k  -7.79
+	-delta_h 2.15   kcal
+Pb(OH)2 389
 	Pb(OH)2 + 2H+ = Pb+2 + 2H2O
-	-log_k	8.15
-	-delta_h -13.99	kcal
+	-log_k  8.15
+	-delta_h -13.99 kcal
 
 EXCHANGE_MASTER_SPECIES
-	X	X-
+	X	  X-
 EXCHANGE_SPECIES
 	X- = X-
-	-log_k	0.0
+	-log_k  0.0
 
 	Na+ + X- = NaX
-	-log_k	0.0
-	-gamma	4.08 0.082
+	-log_k  0.0
+	-gamma  4.08 0.082
 
 	K+ + X- = KX
-	-log_k	0.7
-	-gamma	3.5	0.015
-	-delta_h  -4.3	# Jardine & Sparks, 1984
+	-log_k  0.7
+	-gamma  3.5	0.015
+	-delta_h  -4.3  # Jardine & Sparks, 1984
 
 	Li+ + X- = LiX
-	-log_k	-0.08
-	-gamma	6.0	0
-	-delta_h  1.4	# Merriam & Thomas, 1956
+	-log_k  -0.08
+	-gamma  6.0	0
+	-delta_h  1.4   # Merriam & Thomas, 1956
 
 # !!!!!
-#	H+ + X- = HX
-#	-log_k	1.0
-#	-gamma	9.0	0
+#	  H+ + X- = HX
+#	  -log_k  1.0
+#	  -gamma  9.0	0
 
 	AmmH+ + X- = AmmHX
-	-log_k	0.6
-	-gamma	2.5	0
-	-delta_h  -2.4	# Laudelout et al., 1968
+	-log_k  0.6
+	-gamma  2.5	0
+	-delta_h  -2.4  # Laudelout et al., 1968
 
 	Ca+2 + 2X- = CaX2
-	-log_k	0.8
-	-gamma	5.0	0.165
+	-log_k  0.8
+	-gamma  5.0	0.165
 	-delta_h  7.2    # Van Bladel & Gheyl, 1980
 
 	Mg+2 + 2X- = MgX2
-	-log_k	0.6
-	-gamma	5.5	0.2
-	-delta_h  7.4	# Laudelout et al., 1968
+	-log_k  0.6
+	-gamma  5.5	0.2
+	-delta_h  7.4   # Laudelout et al., 1968
 
 	Sr+2 + 2X- = SrX2
-	-log_k	0.91
-	-gamma	5.26	0.121
-	-delta_h  5.5	# Laudelout et al., 1968
+	-log_k  0.91
+	-gamma  5.26    0.121
+	-delta_h  5.5   # Laudelout et al., 1968
 
 	Ba+2 + 2X- = BaX2
-	-log_k	0.91
-	-gamma	4.0  0.153
-	-delta_h  4.5	# Laudelout et al., 1968
+	-log_k  0.91
+	-gamma  4.0  0.153
+	-delta_h  4.5   # Laudelout et al., 1968
 
 	Mn+2 + 2X- = MnX2
-	-log_k	0.52
-	-gamma	6.0	0
+	-log_k  0.52
+	-gamma  6.0	0
 
 	Fe+2 + 2X- = FeX2
-	-log_k	0.44
-	-gamma	6.0	0
+	-log_k  0.44
+	-gamma  6.0	0
 
 	Cu+2 + 2X- = CuX2
-	-log_k	0.6
-	-gamma	6.0	0
+	-log_k  0.6
+	-gamma  6.0	0
 
 	Zn+2 + 2X- = ZnX2
-	-log_k	0.8
-	-gamma	5.0	0
+	-log_k  0.8
+	-gamma  5.0	0
 
 	Cd+2 + 2X- = CdX2
-	-log_k	0.8
-	-gamma 0.0  0
+	-log_k  0.8
+	-gamma  0.0  0
 
 	Pb+2 + 2X- = PbX2
-	-log_k	1.05
-	-gamma 0.0  0
+	-log_k  1.05
+	-gamma  0.0  0
 
 	Al+3 + 3X- = AlX3
-	-log_k	0.41
-	-gamma	9.0	0
+	-log_k  0.41
+	-gamma  9.0	0
 
 	AlOH+2 + 2X- = AlOHX2
-	-log_k	0.89
-	-gamma	0.0	0
+	-log_k  0.89
+	-gamma  0.0	0
 
 SURFACE_MASTER_SPECIES
-	Hfo_s	Hfo_sOH
-	Hfo_w	Hfo_wOH
+	Hfo_s   Hfo_sOH
+	Hfo_w   Hfo_wOH
 SURFACE_SPECIES
 # All surface data from
 # Dzombak and Morel, 1990
@@ -1410,24 +1412,24 @@ SURFACE_SPECIES
 # strong binding site--Hfo_s,
 
 	Hfo_sOH = Hfo_sOH
-	-log_k	0
+	-log_k  0
 
-	Hfo_sOH	+ H+ = Hfo_sOH2+
-	-log_k	7.29	# = pKa1,int
+	Hfo_sOH + H+ = Hfo_sOH2+
+	-log_k  7.29    # = pKa1,int
 
 	Hfo_sOH = Hfo_sO- + H+
-	-log_k	-8.93	# = -pKa2,int
+	-log_k  -8.93   # = -pKa2,int
 
 # weak binding site--Hfo_w
 
 	Hfo_wOH = Hfo_wOH
-	-log_k	0
+	-log_k  0
 
-	Hfo_wOH	+ H+ = Hfo_wOH2+
-	-log_k	7.29	# = pKa1,int
+	Hfo_wOH + H+ = Hfo_wOH2+
+	-log_k  7.29    # = pKa1,int
 
 	Hfo_wOH = Hfo_wO- + H+
-	-log_k	-8.93	# = -pKa2,int
+	-log_k  -8.93   # = -pKa2,int
 ###############################################
 # CATIONS #
 ###############################################
@@ -1436,13 +1438,13 @@ SURFACE_SPECIES
 #
 # Calcium
 	Hfo_sOH + Ca+2 = Hfo_sOHCa+2
-	-log_k	4.97
+	-log_k  4.97
 
 	Hfo_wOH + Ca+2 = Hfo_wOCa+ + H+
 	-log_k -5.85
 # Strontium
 	Hfo_sOH + Sr+2 = Hfo_sOHSr+2
-	-log_k	5.01
+	-log_k  5.01
 
 	Hfo_wOH + Sr+2 = Hfo_wOSr+ + H+
 	-log_k -6.58
@@ -1451,37 +1453,37 @@ SURFACE_SPECIES
 	-log_k -17.6
 # Barium
 	Hfo_sOH + Ba+2 = Hfo_sOHBa+2
-	-log_k	5.46
+	-log_k  5.46
 
 	Hfo_wOH + Ba+2 = Hfo_wOBa+ + H+
-	-log_k	-7.2	# table 10.5
+	-log_k  -7.2    # table 10.5
 #
 # Cations from table 10.2
 #
 # Cadmium
 	Hfo_sOH + Cd+2 = Hfo_sOCd+ + H+
-	-log_k	0.47
+	-log_k  0.47
 
 	Hfo_wOH + Cd+2 = Hfo_wOCd+ + H+
-	-log_k	-2.91
+	-log_k  -2.91
 # Zinc
 	Hfo_sOH + Zn+2 = Hfo_sOZn+ + H+
-	-log_k	0.99
+	-log_k  0.99
 
 	Hfo_wOH + Zn+2 = Hfo_wOZn+ + H+
-	-log_k	-1.99
+	-log_k  -1.99
 # Copper
 	Hfo_sOH + Cu+2 = Hfo_sOCu+ + H+
-	-log_k	2.89
+	-log_k  2.89
 
 	Hfo_wOH + Cu+2 = Hfo_wOCu+ + H+
-	-log_k	0.6	# table 10.5
+	-log_k  0.6	# table 10.5
 # Lead
 	Hfo_sOH + Pb+2 = Hfo_sOPb+ + H+
-	-log_k	4.65
+	-log_k  4.65
 
 	Hfo_wOH + Pb+2 = Hfo_wOPb+ + H+
-	-log_k	0.3	# table 10.5
+	-log_k  0.3	# table 10.5
 #
 # Derived constants table 10.5
 #
@@ -1490,13 +1492,13 @@ SURFACE_SPECIES
 	-log_k -4.6
 # Manganese
 	Hfo_sOH + Mn+2 = Hfo_sOMn+ + H+
-	-log_k	-0.4	# table 10.5
+	-log_k  -0.4    # table 10.5
 
 	Hfo_wOH + Mn+2 = Hfo_wOMn+ + H+
 	-log_k -3.5	# table 10.5
 # Iron, strong site: Appelo, Van der Weiden, Tournassat & Charlet, EST 36, 3096
 	Hfo_sOH + Fe+2 = Hfo_sOFe+ + H+
-	-log_k	-0.95
+	-log_k  -0.95
 # Iron, weak site: Liger et al., GCA 63, 2939, re-optimized for D&M
 	Hfo_wOH + Fe+2 = Hfo_wOFe+ + H+
 	-log_k -2.98
@@ -1511,49 +1513,49 @@ SURFACE_SPECIES
 #
 # Phosphate
 	Hfo_wOH + PO4-3 + 3H+ = Hfo_wH2PO4 + H2O
-	-log_k	31.29
+	-log_k  31.29
 
 	Hfo_wOH + PO4-3 + 2H+ = Hfo_wHPO4- + H2O
-	-log_k	25.39
+	-log_k  25.39
 
 	Hfo_wOH + PO4-3 + H+ = Hfo_wPO4-2 + H2O
-	-log_k	17.72
+	-log_k  17.72
 #
 # Anions from table 10.7
 #
 # Borate
 	Hfo_wOH + H3BO3 = Hfo_wH2BO3 + H2O
-	-log_k	0.62
+	-log_k  0.62
 #
 # Anions from table 10.8
 #
 # Sulfate
 	Hfo_wOH + SO4-2 + H+ = Hfo_wSO4- + H2O
-	-log_k	7.78
+	-log_k  7.78
 
 	Hfo_wOH + SO4-2 = Hfo_wOHSO4-2
-	-log_k	0.79
+	-log_k  0.79
 #
 # Derived constants table 10.10
 #
 	Hfo_wOH + F- + H+ = Hfo_wF + H2O
-	-log_k	8.7
+	-log_k  8.7
 
 	Hfo_wOH + F- = Hfo_wOHF-
-	-log_k	1.6
+	-log_k  1.6
 #
 # Carbonate: Van Geen et al., 1994 reoptimized for D&M model
 #
 	Hfo_wOH + CO3-2 + H+ = Hfo_wCO3- + H2O
-	-log_k	12.56
+	-log_k  12.56
 
 	Hfo_wOH + CO3-2 + 2H+= Hfo_wHCO3 + H2O
-	-log_k	20.62
+	-log_k  20.62
 #
 # Silicate: Swedlund, P.J. and Webster, J.G., 1999. Water Research 33, 3413-3422.
 #
-	Hfo_wOH + H4SiO4 = Hfo_wH3SiO4 + H2O        ; log_K   4.28 
-	Hfo_wOH + H4SiO4 = Hfo_wH2SiO4- + H+ + H2O  ; log_K  -3.22 
+	Hfo_wOH + H4SiO4 = Hfo_wH3SiO4 + H2O	; log_K   4.28
+	Hfo_wOH + H4SiO4 = Hfo_wH2SiO4- + H+ + H2O  ; log_K  -3.22
 	Hfo_wOH + H4SiO4 = Hfo_wHSiO4-2 + 2H+ + H2O ; log_K -11.69
 
 RATES
@@ -1564,12 +1566,12 @@ RATES
 #
 #######
 # Example of quartz kinetic rates block:
-#	KINETICS
-#	Quartz
-#		-m0  158.8	    # 90 % Qu
-#		-parms 0.146  1.5
-#		-step 3.1536e8 in 10
-#		-tol 1e-12
+#	  KINETICS
+#	  Quartz
+#		  -m0  158.8	 # 90 % Qu
+#		  -parms 0.146  1.5
+#		  -step 3.1536e8 in 10
+#		  -tol 1e-12
 
 Quartz
   -start
@@ -1582,7 +1584,7 @@ Quartz
 10 dif_temp = 1/TK - 1/298
 20 pk_w = 13.7 + 4700.4 * dif_temp
 40 moles = PARM(1) * M0 * PARM(2) * (M/M0)^0.67 * 10^-pk_w * (1 -  SR("Quartz"))
-#			 Integrate...
+#			  Integrate...
 50 SAVE moles * TIME
   -end
 
@@ -1604,25 +1606,25 @@ Quartz
 # GFW Kspar 0.278 kg/mol
 #
 # Moles of Kspar per liter pore space calculation:
-#   Mass of rock per liter pore space = 0.7*2.6/0.3       = 6.07     kg rock/L pore space
-#   Mass of Kspar per liter pore space 6.07x0.1           = 0.607    kg Kspar/L pore space
-#   Moles of Kspar per liter pore space 0.607/0.278       = 2.18     mol Kspar/L pore space
+#   Mass of rock per liter pore space = 0.7*2.6/0.3	  = 6.07	kg rock/L pore space
+#   Mass of Kspar per liter pore space 6.07x0.1	   = 0.607    kg Kspar/L pore space
+#   Moles of Kspar per liter pore space 0.607/0.278	  = 2.18	mol Kspar/L pore space
 #
 # Specific area calculation:
-#   Volume of sphere 4/3 x pi x r^3                       = 5.24e-13 m^3 Kspar/sphere
-#   Mass of sphere 2600 x 5.24e-13                        = 1.36e-9  kg Kspar/sphere
-#   Moles of Kspar in sphere 1.36e-9/0.278                = 4.90e-9  mol Kspar/sphere
-#   Surface area of one sphere 4 x pi x r^2               = 3.14e-8  m^2/sphere
+#   Volume of sphere 4/3 x pi x r^3			  = 5.24e-13 m^3 Kspar/sphere
+#   Mass of sphere 2600 x 5.24e-13			= 1.36e-9  kg Kspar/sphere
+#   Moles of Kspar in sphere 1.36e-9/0.278		= 4.90e-9  mol Kspar/sphere
+#   Surface area of one sphere 4 x pi x r^2		  = 3.14e-8  m^2/sphere
 #   Specific area of K-feldspar in sphere 3.14e-8/4.90e-9 = 6.41 m^2/mol Kspar
 #
 #
 # Example of KINETICS data block for K-feldspar rate:
-#       KINETICS 1
-#       K-feldspar
-#               -m0 2.18            # 10% Kspar, 0.1 mm cubes
-#               -m  2.18            # Moles per L pore space
-#               -parms 6.41  0.1    # m^2/mol Kspar, fraction adjusts lab rate to field rate
-#               -time 1.5 year in 40
+#	  KINETICS 1
+#	  K-feldspar
+#		  -m0 2.18	    # 10% Kspar, 0.1 mm cubes
+#		  -m  2.18	    # Moles per L pore space
+#		  -parms 6.41  0.1    # m^2/mol Kspar, fraction adjusts lab rate to field rate
+#		  -time 1.5 year in 40
 
 K-feldspar
  -start
@@ -1641,9 +1643,9 @@ K-feldspar
 80  n_CO2 = 0.6
 100 REM Generic rate follows
 110 dif_temp = 1/TK - 1/281
-120 BC       = ACT("Na+") + ACT("K+") + ACT("Mg+2") + ACT("Ca+2")
+120 BC	  = ACT("Na+") + ACT("K+") + ACT("Mg+2") + ACT("Ca+2")
 130 REM rate by H+
-140 pk_H     = pk_H + e_H * dif_temp
+140 pk_H	= pk_H + e_H * dif_temp
 150 rate_H   = 10^-pk_H * ACT("H+")^n_H / ((1 + ACT("Al+3") / lim_Al)^x_Al * (1 + BC / lim_BC)^x_BC)
 160 REM rate by hydrolysis
 170 pk_H2O   = pk_H2O + e_H2O * dif_temp
@@ -1654,9 +1656,9 @@ K-feldspar
 220 REM rate by CO2
 230 pk_CO2   = pk_CO2 + e_CO2 * dif_temp
 240 rate_CO2 = 10^-pk_CO2 * (SR("CO2(g)"))^n_CO2
-250 rate     = rate_H + rate_H2O + rate_OH + rate_CO2
-260 area     = PARM(1) * M0 *(M/M0)^0.67
-270 rate     = PARM(2) * area * rate * (1-SR("K-feldspar"))
+250 rate	= rate_H + rate_H2O + rate_OH + rate_CO2
+260 area	= PARM(1) * M0 *(M/M0)^0.67
+270 rate	= PARM(2) * area * rate * (1-SR("K-feldspar"))
 280 moles    = rate * TIME
 290 SAVE moles
  -end
@@ -1676,28 +1678,28 @@ K-feldspar
 # p. 162-163 and 395-399.
 #
 # Example of KINETICS data block for Albite rate:
-#       KINETICS 1
-#       Albite
-#               -m0 0.46            # 2% Albite, 0.1 mm cubes
-#               -m  0.46            # Moles per L pore space
-#               -parms 6.04  0.1    # m^2/mol Albite, fraction adjusts lab rate to field rate
-#               -time 1.5 year in 40
+#	  KINETICS 1
+#	  Albite
+#		  -m0 0.46	    # 2% Albite, 0.1 mm cubes
+#		  -m  0.46	    # Moles per L pore space
+#		  -parms 6.04  0.1    # m^2/mol Albite, fraction adjusts lab rate to field rate
+#		  -time 1.5 year in 40
 #
 # Assume soil is 2% Albite by mass in 1 mm spheres (radius 0.05 mm)
 # Assume density of rock and Albite is 2600 kg/m^3 = 2.6 kg/L
 # GFW Albite 0.262 kg/mol
 #
 # Moles of Albite per liter pore space calculation:
-#   Mass of rock per liter pore space = 0.7*2.6/0.3       = 6.07     kg rock/L pore space
-#   Mass of Albite per liter pore space 6.07x0.02         = 0.121    kg Albite/L pore space
-#   Moles of Albite per liter pore space 0.607/0.262      = 0.46     mol Albite/L pore space
+#   Mass of rock per liter pore space = 0.7*2.6/0.3	  = 6.07	kg rock/L pore space
+#   Mass of Albite per liter pore space 6.07x0.02	 = 0.121    kg Albite/L pore space
+#   Moles of Albite per liter pore space 0.607/0.262	 = 0.46	mol Albite/L pore space
 #
 # Specific area calculation:
-#   Volume of sphere 4/3 x pi x r^3                       = 5.24e-13 m^3 Albite/sphere
-#   Mass of sphere 2600 x 5.24e-13                        = 1.36e-9  kg Albite/sphere
-#   Moles of Albite in sphere 1.36e-9/0.262               = 5.20e-9  mol Albite/sphere
-#   Surface area of one sphere 4 x pi x r^2               = 3.14e-8  m^2/sphere
-#   Specific area of Albite in sphere 3.14e-8/5.20e-9     = 6.04 m^2/mol Albite
+#   Volume of sphere 4/3 x pi x r^3			  = 5.24e-13 m^3 Albite/sphere
+#   Mass of sphere 2600 x 5.24e-13			= 1.36e-9  kg Albite/sphere
+#   Moles of Albite in sphere 1.36e-9/0.262		  = 5.20e-9  mol Albite/sphere
+#   Surface area of one sphere 4 x pi x r^2		  = 3.14e-8  m^2/sphere
+#   Specific area of Albite in sphere 3.14e-8/5.20e-9	= 6.04 m^2/mol Albite
 
 Albite
  -start
@@ -1716,9 +1718,9 @@ Albite
 80  n_CO2 = 0.6
 100 REM Generic rate follows
 110 dif_temp = 1/TK - 1/281
-120 BC       = ACT("Na+") + ACT("K+") + ACT("Mg+2") + ACT("Ca+2")
+120 BC	  = ACT("Na+") + ACT("K+") + ACT("Mg+2") + ACT("Ca+2")
 130 REM rate by H+
-140 pk_H     = pk_H + e_H * dif_temp
+140 pk_H	= pk_H + e_H * dif_temp
 150 rate_H   = 10^-pk_H * ACT("H+")^n_H / ((1 + ACT("Al+3") / lim_Al)^x_Al * (1 + BC / lim_BC)^x_BC)
 160 REM rate by hydrolysis
 170 pk_H2O   = pk_H2O + e_H2O * dif_temp
@@ -1729,9 +1731,9 @@ Albite
 220 REM rate by CO2
 230 pk_CO2   = pk_CO2 + e_CO2 * dif_temp
 240 rate_CO2 = 10^-pk_CO2 * (SR("CO2(g)"))^n_CO2
-250 rate     = rate_H + rate_H2O + rate_OH + rate_CO2
-260 area     = PARM(1) * M0 *(M/M0)^0.67
-270 rate     = PARM(2) * area * rate * (1-SR("Albite"))
+250 rate	= rate_H + rate_H2O + rate_OH + rate_CO2
+260 area	= PARM(1) * M0 *(M/M0)^0.67
+270 rate	= PARM(2) * area * rate * (1-SR("Albite"))
 280 moles    = rate * TIME
 290 SAVE moles
  -end
@@ -1745,7 +1747,7 @@ Albite
 # Calcite
 # -tol   1e-8
 # -m0    3.e-3
-# -m     3.e-3
+# -m	3.e-3
 # -parms 1.67e5   0.6  # cm^2/mol calcite, exp factor
 # -time  1 day
 
@@ -1776,20 +1778,20 @@ Calcite
 # rate equation is mol m^-2 s^-1.
 #
 # Example of KINETICS data block for pyrite rate:
-#       KINETICS 1
-#       Pyrite
-#               -tol    1e-8
-#               -m0     5.e-4
-#               -m      5.e-4
-#               -parms  0.3     0.67     .5      -0.11
-#               -time 1 day in 10
+#	  KINETICS 1
+#	  Pyrite
+#		  -tol    1e-8
+#		  -m0	5.e-4
+#		  -m	 5.e-4
+#		  -parms  0.3	0.67	.5	 -0.11
+#		  -time 1 day in 10
 Pyrite
   -start
-1   REM        Williamson and Rimstidt, 1994
-2   REM        PARM(1) = log10(specific area), log10(m^2 per mole pyrite)
-3   REM        PARM(2) = exp for (M/M0)
-4   REM        PARM(3) = exp for O2
-5   REM        PARM(4) = exp for H+
+1   REM	Williamson and Rimstidt, 1994
+2   REM	PARM(1) = log10(specific area), log10(m^2 per mole pyrite)
+3   REM	PARM(2) = exp for (M/M0)
+4   REM	PARM(3) = exp for O2
+5   REM	PARM(4) = exp for H+
 
 10  REM Dissolution in presence of DO
 20  if (M <= 0) THEN GOTO 200
@@ -1805,16 +1807,16 @@ Pyrite
 ##########
 #
 # Example of KINETICS data block for SOC (sediment organic carbon):
-#       KINETICS 1
-#       Organic_C
-#               -formula C
-#               -tol    1e-8
-#               -m      5e-3   # SOC in mol
-#               -time 30 year in 15
+#	  KINETICS 1
+#	  Organic_C
+#		  -formula C
+#		  -tol    1e-8
+#		  -m	 5e-3   # SOC in mol
+#		  -time 30 year in 15
 Organic_C
  -start
-1   REM      Additive Monod kinetics for SOC (sediment organic carbon)
-2   REM      Electron acceptors: O2, NO3, and SO4
+1   REM	 Additive Monod kinetics for SOC (sediment organic carbon)
+2   REM	 Electron acceptors: O2, NO3, and SO4
 
 10  if (M <= 0) THEN GOTO 200
 20  mO2   = MOL("O2")
@@ -1822,7 +1824,7 @@ Organic_C
 40  mSO4  = TOT("S(6)")
 50  k_O2  = 1.57e-9    # 1/sec
 60  k_NO3 = 1.67e-11   # 1/sec
-70  k_SO4 = 1.e-13     # 1/sec
+70  k_SO4 = 1.e-13	# 1/sec
 80  rate  = k_O2 * mO2/(2.94e-4 + mO2)
 90  rate  = rate + k_NO3 * mNO3/(1.55e-4 + mNO3)
 100 rate  = rate + k_SO4 * mSO4/(1.e-4 + mSO4)
@@ -1838,12 +1840,12 @@ Organic_C
 # Rate equation given as mol L^-1 s^-1
 #
 # Example of KINETICS data block for Pyrolusite
-#       KINETICS 1-12
-#       Pyrolusite
-#               -tol    1.e-7
-#               -m0     0.1
-#               -m      0.1
-#               -time 0.5 day in 10
+#	  KINETICS 1-12
+#	  Pyrolusite
+#		  -tol    1.e-7
+#		  -m0	0.1
+#		  -m	 0.1
+#		  -time 0.5 day in 10
 Pyrolusite
   -start
 10  if (M <= 0) THEN GOTO 200
@@ -1876,36 +1878,36 @@ END
 #    H2O    0.49   0.19   0.19   0.49
 # =============================================================================================
 # The molar volumes of solids are entered with
-#                         -Vm vm cm3/mol
+#			 -Vm vm cm3/mol
 #    vm is the molar volume, cm3/mol (default), but dm3/mol and m3/mol are permitted.
 # Data for minerals' vm (= MW (g/mol) / rho (g/cm3)) are defined using rho from
 #   Deer, Howie and Zussman, The rock-forming minerals, Longman.
-#                           --------------------
+#			   --------------------
 # Temperature- and pressure-dependent volumina of aqueous species are calculated with a Redlich-
-#   type equation (cf. Redlich and Meyer, Chem. Rev. 64, 221), from parameters entered with 
-#                        -Vm a1 a2 a3 a4 W a0 i1 i2 i3 i4
+#   type equation (cf. Redlich and Meyer, Chem. Rev. 64, 221), from parameters entered with
+#			-Vm a1 a2 a3 a4 W a0 i1 i2 i3 i4
 # The volume (cm3/mol) is
 #    Vm(T, pb, I) = 41.84 * (a1 * 0.1 + a2 * 100 / (2600 + pb)  + a3 / (T - 228) +
-#                            a4 * 1e4 / (2600 + pb) / (T - 228) - W * QBrn)
-#                   + z^2 / 2 * Av * f(I^0.5)
-#                   + (i1 + i2 / (T - 228) + i3 * (T - 228)) * I^i4
+#			    a4 * 1e4 / (2600 + pb) / (T - 228) - W * QBrn)
+#		   + z^2 / 2 * Av * f(I^0.5)
+#		   + (i1 + i2 / (T - 228) + i3 * (T - 228)) * I^i4
 #   Volumina at I = 0 are obtained using supcrt92 formulas (Johnson et al., 1992, CG 18, 899).
 #   41.84 transforms cal/bar/mol into cm3/mol.
 #   pb is pressure in bar.
 #   W * QBrn is the energy of solvation, calculated from W and the pressure dependence of the Born equation,
-#     W is fitted on measured solution densities.
+#	W is fitted on measured solution densities.
 #   z is charge of the solute species.
 #   Av is the Debye-H�ckel limiting slope (DH_AV in PHREEQC basic).
 #   a0 is the ion-size parameter in the extended Debye-H�ckel equation:
-#     f(I^0.5) = I^0.5 / (1 + a0 * DH_B * I^0.5),
-#     a0 = -gamma x for cations, = 0 for anions.
+#	f(I^0.5) = I^0.5 / (1 + a0 * DH_B * I^0.5),
+#	a0 = -gamma	  x for cations, = 0 for anions.
 # For details, consult ref. 1.
 # =============================================================================================
 # The viscosity is calculated with a (modified) Jones-Dole equation:
 #    viscos / viscos_0 = 1 + A Sum(0.5 z_i m_i) + fan (B_i m_i + D_i m_i n_i)
 # Parameters are for calculating the B and D terms:
 #    -viscosity 9.35e-2 -8.31e-2 2.487e-2 4.49e-4 2.01e-2 1.570    0
-#    #           b0       b1       b2      d1       d2      d3     tan
+#    #	   b0	  b1	  b2	 d1	  d2	 d3	tan
 #    z_i is absolute charge number, m_i is molality of i
 #    B_i = b0 + b1 exp(-b2 * tc)
 #    fan = (2 - tan V_i / V_Cl-), corrects for the volume of anions
@@ -1913,7 +1915,7 @@ END
 #    n_i = ((1 + fI)^d3 + ((z_i^2 + z_i) / 2 � m_i)d^3 / (2 + fI), fI is an ionic strength term.
 # For details, consult ref. 4.
 #
-# ref. 1: Appelo, Parkhurst and Post, 2014. Geochim. Cosmochim. Acta 125, 49�67. 
+# ref. 1: Appelo, Parkhurst and Post, 2014. Geochim. Cosmochim. Acta 125, 49�67.
 # ref. 2: Procedures from ref. 1 using data compiled by Lalibert�, 2009, J. Chem. Eng. Data 54, 1725.
 # ref. 3: Appelo, 2017, Cem. Concr. Res. 101, 102-113.
 # ref. 4: Appelo and Parkhurst in prep., for details see subroutine viscosity in transport.cpp
diff --git a/Concrete_PHR.dat b/Concrete_PHR.dat
new file mode 100644
index 00000000..ded8898f
--- /dev/null
+++ b/Concrete_PHR.dat
@@ -0,0 +1,158 @@
+# Concrete minerals
+# Read this file in your input file with 
+#        INCLUDE$ c:\phreeqc\database\concrete_phr.dat
+
+PRINT; -reset false
+
+# # AFm (short for monosulfoaluminate) is an anion-exchanger, with the general formula Ca4Al2(Y-2)(OH)12:6H2O.
+# # Listed are the solubilities of end-members in the neutral form as Y-AFm, and with 5% surface charge as Y-AFmsura.
+# #
+# # Example of the combination of the charged AFmsura and charge-balancing EDL calculations:
+# SURFACE_MASTER_SPECIES
+# Sura Sura+
+# SURFACE_SPECIES
+# Sura+ = Sura+
+# SOLUTION 1
+# pH 7 charge
+# REACTION 1
+# Ca3O3Al2O3 1 gypsum 1; 0.113 # MW gfw("Ca3O3Al2O3CaSO4(H2O)2") = 442.4. 0.113 for w/s = 20
+# SAVE solution 2
+# END
+
+# RATES
+# Sum_all_AFmsura # Sums up with the single charge formula, Ca2Al...
+# 10 tot_ss = 2 * equi("AFmsura")
+# 20 SAVE (m - tot_ss) * time
+# -end
+
+# USE solution 2
+# EQUILIBRIUM_PHASES 2
+# AFmsura 0 0
+# KINETICS 2
+# Sum_all_AFmsura; -formula H2O 0; -m0 0; -time_step 30
+# SURFACE 2
+# Sura Sum_all_AFmsura kin 0.05 8.6e3; -donnan debye 2 ; -equil 1
+# END
+
+PHASES
+Portlandite # Reardon, 1990
+  Ca(OH)2 = Ca+2 + 2 OH-
+  -log_k -5.19; -Vm 33.1
+
+Gibbsite
+  Al(OH)3 + OH- = Al(OH)4-
+  -log_k  -1.123;  -Vm  32.2
+  -analyt  -7.234  1.068e-2  0  1.1829 # data from Wesolowski, 1992, GCA 56, 1065
+
+# AFm with a single exchange site...
+OH-AFm # Appelo, 2021
+  Ca2AlOH(OH)6:6H2O = 2 Ca+2 + Al(OH)4- + 3 OH- + 6 H2O
+  -log_k  -12.84; -Vm  185
+OH-AFmsura
+  Ca2Al(OH)0.95(OH)6:6H2O+0.05 = 2 Ca+2 + Al(OH)4- + OH- + 1.95 OH- + 6 H2O
+  -log_k  -12.74; -Vm  185
+
+Cl-AFm # Friedel's salt.  Appelo, 2021
+  Ca2AlCl(OH)6:2H2O = 2 Ca+2 + Al(OH)4- + Cl- + 2 OH- + 2 H2O
+  -log_k  -13.68; -Vm  136
+Cl-AFmsura
+  Ca2AlCl0.95(OH)6:2H2O+0.05 = 2 Ca+2 + Al(OH)4- + 0.95 Cl- + 2 OH- + 2 H2O
+  -log_k  -13.59; -Vm  136
+
+# AFm with a double exchange site...
+SO4-AFm # Monosulfoaluminate. Appelo, 2021
+  Ca4Al2(SO4)(OH)12:6H2O = 4 Ca+2 + 2 Al(OH)4- + SO4-2 + 4 OH- + 6 H2O
+  -log_k  -29.15; -Vm  309
+SO4-AFmsura
+  Ca4Al2(SO4)0.95(OH)12:6H2O+0.1 = 4 Ca+2 + 2 Al(OH)4- + 0.95   SO4-2 + 4 OH- + 6 H2O
+  -log_k  -28.88; -Vm  309
+
+SO4-OH-AFm # Hemisulfoaluminate. Appelo, 2021
+  Ca4Al2(SO4)0.5(OH)(OH)12:9H2O = 4 Ca+2 + 2 Al(OH)4- + 0.5 SO4-2 + 5 OH- + 9 H2O
+  -log_k  -27.24; -Vm  340
+SO4-OH-AFmsura
+  Ca4Al2(SO4)0.475(OH)0.95(OH)12:9H2O+0.1 = 4 Ca+2 + 2 Al(OH)4- + 0.475 SO4-2 + 4.95 OH- + 9 H2O
+  -log_k  -26.94; -Vm  340
+
+CO3-AFm # Monocarboaluminate. Appelo, 2021
+  Ca4Al2(CO3)(OH)12:5H2O = 4 Ca+2 + 2 Al(OH)4- + CO3-2 + 4 OH- + 5 H2O
+  -log_k  -31.32; -Vm  261
+CO3-AFmsura
+  Ca4Al2(CO3)0.95(OH)12:5H2O+0.1 = 4 Ca+2 + 2 Al(OH)4- + 0.95  CO3-2 + 4 OH- + 5 H2O
+  -log_k  -31.05; -Vm  261
+
+CO3-OH-AFm # Hemicarboaluminate. Appelo, 2021
+  Ca4Al2(CO3)0.5(OH)(OH)12:5.5H2O = 4 Ca+2 + 2 Al(OH)4- + 0.5 CO3-2 + 5 OH- + 5.5 H2O
+  -log_k  -29.06; -Vm  284
+CO3-OH-AFmsura
+  Ca4Al2(CO3)0.475(OH)0.95(OH)12:5.5H2O+0.1 = 4 Ca+2 + 2 Al(OH)4- + 0.475 CO3-2 + 4.95 OH- + 5.5 H2O
+  -log_k  -28.84; -Vm  284
+
+SO4-Cl-AFm # Kuzel's salt. Appelo, 2021
+  Ca4Al2(SO4)0.5Cl(OH)12:5H2O = 4 Ca+2 + 2 Al(OH)4- + 0.5 SO4-2 + Cl- + 4 OH- + 5 H2O
+  -log_k  -28.52; -Vm  290
+SO4-Cl-AFmsura
+  Ca4Al2(SO4)0.475Cl0.95(OH)12:5H2O+0.1 = 4 Ca+2 + 2 Al(OH)4- + 0.475 SO4-2 + 0.95 Cl- + 4 OH- + 5 H2O
+  -log_k  -28.41; -Vm  290
+
+SO4-AFem # Lothenbach 2019
+  Ca4Fe2(SO4)(OH)12:6H2O = 4 Ca+2 + 2 Fe(OH)4- + SO4-2 + 4 OH- + 6 H2O
+  -log_k  -31.57;  -Vm  321
+CO3-AFem # Lothenbach 2019
+  Ca4Fe2(CO3)(OH)12:6H2O = 4 Ca+2 + 2 Fe(OH)4- + CO3-2 + 4 OH- + 6 H2O
+  -log_k  -34.59;  -Vm  292
+CO3-OH-AFem # Lothenbach 2019. ?? 3.5 H2O??
+  Ca4Fe2(CO3)0.5(OH)(OH)12:3.5H2O = 4 Ca+2 + 2 Fe(OH)4- + 0.5 CO3-2 + 5 OH- + 3.5 H2O
+  -log_k  -30.83;  -Vm  273
+
+Ettringite # Matschei, 2007, fig. 27
+  Ca6Al2(SO4)3(OH)12:26H2O = 6 Ca+2 + 2 Al(OH)4- + 3 SO4-2 + 4 OH- + 26 H2O
+  -log_k  -44.8; -Vm  707
+  -analyt  334.09  0  -26251  -117.57  # 5 - 75 C
+
+CO3-ettringite # Matschei, 2007, tbl 13
+  Ca6Al2(CO3)3(OH)12:26H2O = 6 Ca+2 + 2 Al(OH)4- + 3 CO3-2 + 4 OH- + 26 H2O;
+  -log_k  -46.50; -Vm  652
+
+C2AH8 # Matschei, fig. 19
+  Ca2Al2(OH)10:3H2O = 2 Ca+2 + 2 Al(OH)4- + 2 OH- + 3 H2O
+  -log_k  -13.55; -Vm  184 
+  -analyt  -225.37  -0.12380  0  100.522 # 1 - 50 �C
+
+CAH10  # Matschei, fig. 19
+  CaAl2(OH)8:6H2O = Ca+2 + 2 Al(OH)4- + 6 H2O
+  -log_k  -7.60; -Vm  194
+  -delta_h  43.2 # 1 - 20 �C
+
+Hydrogarnet_Al # Matschei, 2007, Table 5
+  (CaO)3Al2O3(H2O)6 = 3 Ca+2 + 2 Al(OH)4- + 4 OH-
+  -log_k -20.84; -Vm 150
+ # -analyt  -20.64  -0.002  0  0.16 # 5 - 105 �C
+ # -delta_h 6.4 kJ # Geiger et al., 2012, AM 97, 1252-1255
+
+Hydrogarnet_Fe # Lothenbach 2019
+  (CaO)3Fe2O3(H2O)6 = 3 Ca+2 + 2 Fe(OH)4- + 4 OH-
+  -log_k -26.3;  -Vm  155
+
+Hydrogarnet_Si # Matschei, 2007, Table 6
+  Ca3Al2Si0.8(OH)15.2 = 3 Ca+2 + 2 Al(OH)4- + 0.8 H4SiO4 + 4 OH-
+  -log_k  -33.69; -Vm 143
+  -analyt  -476.84  -0.2598  0  210.38 # 5 - 85 �C
+
+Jennite # CSH2.1. Lothenbach 2019
+  Ca1.67SiO3.67:2.1H2O + 0.57 H2O = 1.67 Ca+2 + 2.34 OH- + H3SiO4-
+  -log_k  -13.12; -Vm  78.4
+
+Tobermorite-I # Lothenbach 2019
+  CaSi1.2O3.4:1.6H2O + 0.6 H2O = Ca+2 + 0.8 OH- + 1.2 H3SiO4-
+  -log_k -6.80; -Vm  70.4
+
+Tobermorite-II # Lothenbach 2019
+  Ca0.833SiO2.833:1.333H2O + 0.5 H2O = 0.833Ca+2 + 0.666 OH- + H3SiO4-
+  -log_k -7.99; -Vm  58.7
+
+PRINT; -reset true
+# Refs
+# Appelo 2021, Cem. Concr. Res. 140, https://doi.org/10.1016/j.cemconres.2020.106270.
+# Lothenbach, B. et al. 2019, Cem. Concr. Res. 115, 472-506.
+# Matschei, T. et al., 2007, Cem. Concr. Res. 37, 1379-1410. 
\ No newline at end of file
diff --git a/Concrete_PZ.dat b/Concrete_PZ.dat
new file mode 100644
index 00000000..69745ec4
--- /dev/null
+++ b/Concrete_PZ.dat
@@ -0,0 +1,195 @@
+# Concrete minerals for use with 
+# DATABASE c:\phreeqc\database\pitzer.dat
+# Read this file in your input file with 
+#        INCLUDE$ c:\phreeqc\database\concrete_pz.dat
+
+PRINT; -reset false
+
+SOLUTION_MASTER_SPECIES
+Al		Al(OH)4-	0	Al	26.9815
+H(0)		H2	0	H
+O(0)		O2	0	O
+SOLUTION_SPECIES
+Al(OH)4- = Al(OH)4-; -dw 1.04e-9 # dw from Mackin & Aller, 1983, GCA 47, 959
+2 H2O = O2 + 4 H+ + 4 e-; log_k  -86.08; delta_h  134.79 kcal; -dw  2.35e-9
+2 H+ + 2 e- = H2; log_k  -3.15;  delta_h  -1.759 kcal; -dw  5.13e-9
+
+PITZER # Using data from Weskolowski, 1992, GCA
+#Park & Englezos 99 The model Pitzer coeff's are different from pitzer.dat, data are everywhere below the calc'd osmotic from Weskolowski.
+-B0
+  Al(OH)4-  K+   -0.0669  0 0  8.24e-3
+  Al(OH)4-  Na+  -0.0289  0 0  1.18e-3
+-B1
+  Al(OH)4-  K+    0.668  0 0 -1.93e-2
+  Al(OH)4-  Na+   0.461  0 0 -2.33e-3
+-C0
+  Al(OH)4-  K+    0.0499  0 0  -3.63e-3
+  Al(OH)4-  Na+   0.0073  0 0  -1.56e-4
+-THETA
+  Al(OH)4-   Cl- -0.0233  0 0  -8.11e-4
+  Al(OH)4-   OH-  0.0718  0 0  -7.29e-4
+   # Al(OH)4-   SO4-2    -0.012
+-PSI
+  Al(OH)4-   Cl-   K+    0.0009  0 0   9.94e-4
+  Al(OH)4-   Cl-   Na+   0.0048  0 0   1.32e-4
+  Al(OH)4-   OH-   Na+  -0.0048  0 0   1.00e-4
+  Al(OH)4-   OH-   K+    0  0 0  0
+  Al(OH)4-   K+    Na+   0  0 0  0
+END
+
+# # AFm (short for monosulfoaluminate) is an anion-exchanger, with the general formula Ca4Al2(Y-2)(OH)12:6H2O.
+# # Listed are the solubilities of end-members in the neutral form as Y-AFm, and with 5% surface charge as Y-AFmsura.
+# #
+# # Example of the combination of the charged AFmsura and charge-balancing EDL calculations:
+# SURFACE_MASTER_SPECIES
+# Sura Sura+
+# SURFACE_SPECIES
+# Sura+ = Sura+
+# SOLUTION 1
+# pH 7 charge
+# REACTION 1
+# Ca3O3Al2O3 1 gypsum 1; 0.113 # MW gfw("Ca3O3Al2O3CaSO4(H2O)2") = 442.4. 0.113 for w/s = 20
+# SAVE solution 2
+# END
+
+# RATES
+# Sum_all_AFmsura # Sums up with the single charge formula, Ca2Al...
+# 10 tot_ss = 2 * equi("AFmsura")
+# 20 SAVE (m - tot_ss) * time
+# -end
+
+# USE solution 2
+# EQUILIBRIUM_PHASES 2
+# AFmsura 0 0
+# KINETICS 2
+# Sum_all_AFmsura; -formula H2O 0; -m0 0; -time_step 30
+# SURFACE 2
+# Sura Sum_all_AFmsura kin 0.05 8.6e3; -donnan debye 2 ; -equil 1
+# END
+
+PHASES
+O2(g)
+  O2 = O2; -log_k  -2.8983
+  -analytic -7.5001 7.8981e-3 0.0 0.0 2.0027e5
+H2(g)
+ H2 = H2; -log_k  -3.1050
+ -analytic   -9.3114    4.6473e-3   -49.335    1.4341    1.2815e5
+
+Portlandite # Reardon, 1990
+  Ca(OH)2 = Ca+2 + 2 OH-
+  -log_k -5.19; -Vm 33.1
+
+Gibbsite
+  Al(OH)3 + OH- = Al(OH)4-
+  -log_k  -1.123;  -Vm  32.2
+  -analyt  -7.234  1.068e-2  0  1.1829 # data from Wesolowski, 1992, GCA 56, 1065
+
+# AFm with a single exchange site...
+OH-AFm # Appelo, 2021
+  Ca2AlOH(OH)6:6H2O = 2 Ca+2 + Al(OH)4- + 3 OH- + 6 H2O
+  -log_k  -12.84; -Vm  185
+OH-AFmsura
+  Ca2Al(OH)0.95(OH)6:6H2O+0.05 = 2 Ca+2 + Al(OH)4- + OH- + 1.95 OH- + 6 H2O
+  -log_k  -12.74; -Vm  185
+
+Cl-AFm # Friedel's salt.  Appelo, 2021
+  Ca2AlCl(OH)6:2H2O = 2 Ca+2 + Al(OH)4- + Cl- + 2 OH- + 2 H2O
+  -log_k  -13.68; -Vm  136
+Cl-AFmsura
+  Ca2AlCl0.95(OH)6:2H2O+0.05 = 2 Ca+2 + Al(OH)4- + 0.95 Cl- + 2 OH- + 2 H2O
+  -log_k  -13.59; -Vm  136
+
+# AFm with a double exchange site...
+SO4-AFm # Monosulfoaluminate. Appelo, 2021
+  Ca4Al2(SO4)(OH)12:6H2O = 4 Ca+2 + 2 Al(OH)4- + SO4-2 + 4 OH- + 6 H2O
+  -log_k  -29.15; -Vm  309
+SO4-AFmsura
+  Ca4Al2(SO4)0.95(OH)12:6H2O+0.1 = 4 Ca+2 + 2 Al(OH)4- + 0.95   SO4-2 + 4 OH- + 6 H2O
+  -log_k  -28.88; -Vm  309
+
+SO4-OH-AFm # Hemisulfoaluminate. Appelo, 2021
+  Ca4Al2(SO4)0.5(OH)(OH)12:9H2O = 4 Ca+2 + 2 Al(OH)4- + 0.5 SO4-2 + 5 OH- + 9 H2O
+  -log_k  -27.24; -Vm  340
+SO4-OH-AFmsura
+  Ca4Al2(SO4)0.475(OH)0.95(OH)12:9H2O+0.1 = 4 Ca+2 + 2 Al(OH)4- + 0.475 SO4-2 + 4.95 OH- + 9 H2O
+  -log_k  -26.94; -Vm  340
+
+CO3-AFm # Monocarboaluminate. Appelo, 2021
+  Ca4Al2(CO3)(OH)12:5H2O = 4 Ca+2 + 2 Al(OH)4- + CO3-2 + 4 OH- + 5 H2O
+  -log_k  -31.32; -Vm  261
+CO3-AFmsura
+  Ca4Al2(CO3)0.95(OH)12:5H2O+0.1 = 4 Ca+2 + 2 Al(OH)4- + 0.95  CO3-2 + 4 OH- + 5 H2O
+  -log_k  -31.05; -Vm  261
+
+CO3-OH-AFm # Hemicarboaluminate. Appelo, 2021
+  Ca4Al2(CO3)0.5(OH)(OH)12:5.5H2O = 4 Ca+2 + 2 Al(OH)4- + 0.5 CO3-2 + 5 OH- + 5.5 H2O
+  -log_k  -29.06; -Vm  284
+CO3-OH-AFmsura
+  Ca4Al2(CO3)0.475(OH)0.95(OH)12:5.5H2O+0.1 = 4 Ca+2 + 2 Al(OH)4- + 0.475 CO3-2 + 4.95 OH- + 5.5 H2O
+  -log_k  -28.84; -Vm  284
+
+SO4-Cl-AFm # Kuzel's salt. Appelo, 2021
+  Ca4Al2(SO4)0.5Cl(OH)12:5H2O = 4 Ca+2 + 2 Al(OH)4- + 0.5 SO4-2 + Cl- + 4 OH- + 5 H2O
+  -log_k  -28.52; -Vm  290
+SO4-Cl-AFmsura
+  Ca4Al2(SO4)0.475Cl0.95(OH)12:5H2O+0.1 = 4 Ca+2 + 2 Al(OH)4- + 0.475 SO4-2 + 0.95 Cl- + 4 OH- + 5 H2O
+  -log_k  -28.41; -Vm  290
+
+# No Fe(OH)4- in Pitzer...
+# SO4-AFem # Lothenbach 2019
+  # Ca4Fe2(SO4)(OH)12:6H2O = 4 Ca+2 + 2 Fe(OH)4- + SO4-2 + 4 OH- + 6 H2O
+  # -log_k  -31.57;  -Vm  321
+# CO3-AFem # Lothenbach 2019
+  # Ca4Fe2(CO3)(OH)12:6H2O = 4 Ca+2 + 2 Fe(OH)4- + CO3-2 + 4 OH- + 6 H2O
+  # -log_k  -34.59;  -Vm  292
+# CO3-OH-AFem # Lothenbach 2019. ?? 3.5 H2O??
+  # Ca4Fe2(CO3)0.5(OH)(OH)12:3.5H2O = 4 Ca+2 + 2 Fe(OH)4- + 0.5 CO3-2 + 5 OH- + 3.5 H2O
+  # -log_k  -30.83;  -Vm  273
+
+Ettringite # Matschei, 2007, fig. 27
+  Ca6Al2(SO4)3(OH)12:26H2O = 6 Ca+2 + 2 Al(OH)4- + 3 SO4-2 + 4 OH- + 26 H2O
+  -log_k  -44.8; -Vm  707
+  -analyt  334.09  0  -26251  -117.57  # 5 - 75 C
+
+CO3-ettringite # Matschei, 2007, tbl 13
+  Ca6Al2(CO3)3(OH)12:26H2O = 6 Ca+2 + 2 Al(OH)4- + 3 CO3-2 + 4 OH- + 26 H2O;
+  -log_k  -46.50; -Vm  652
+
+C2AH8 # Matschei, fig. 19
+  Ca2Al2(OH)10:3H2O = 2 Ca+2 + 2 Al(OH)4- + 2 OH- + 3 H2O
+  -log_k  -13.55; -Vm  184 
+  -analyt  -225.37  -0.12380  0  100.522 # 1 - 50 �C
+
+CAH10  # Matschei, fig. 19
+  CaAl2(OH)8:6H2O = Ca+2 + 2 Al(OH)4- + 6 H2O
+  -log_k  -7.60; -Vm  194
+  -delta_h  43.2 # 1 - 20 �C
+
+Hydrogarnet_Al # Matschei, 2007, Table 5
+  (CaO)3Al2O3(H2O)6 = 3 Ca+2 + 2 Al(OH)4- + 4 OH-
+  -log_k -20.84; -Vm 150
+ # -analyt  -20.64  -0.002  0  0.16 # 5 - 105 �C
+ # -delta_h 6.4 kJ # Geiger et al., 2012, AM 97, 1252-1255
+
+Hydrogarnet_Si # Matschei, 2007, Table 6
+  Ca3Al2Si0.8(OH)15.2 = 3 Ca+2 + 2 Al(OH)4- + 0.8 H4SiO4 + 4 OH-
+  -log_k  -33.69; -Vm 143
+  -analyt  -476.84  -0.2598  0  210.38 # 5 - 85 �C
+
+Jennite # CSH2.1. Lothenbach 2019
+  Ca1.67SiO3.67:2.1H2O + 0.57 H2O = 1.67 Ca+2 + 2.34 OH- + H3SiO4-
+  -log_k  -13.12; -Vm  78.4
+
+Tobermorite-I # Lothenbach 2019
+  CaSi1.2O3.4:1.6H2O + 0.6 H2O = Ca+2 + 0.8 OH- + 1.2 H3SiO4-
+  -log_k -6.80; -Vm  70.4
+
+Tobermorite-II # Lothenbach 2019
+  Ca0.833SiO2.833:1.333H2O + 0.5 H2O = 0.833Ca+2 + 0.666 OH- + H3SiO4-
+  -log_k -7.99; -Vm  58.7
+
+PRINT; -reset true
+# Refs
+# Appelo 2021, Cem. Concr. Res. 140, https://doi.org/10.1016/j.cemconres.2020.106270
+# Lothenbach, B. et al. 2019, Cem. Concr. Res. 115, 472-506.
+# Matschei, T. et al., 2007, Cem. Concr. Res. 37, 1379-1410. 
\ No newline at end of file
diff --git a/kinetic_rates.dat b/kinetic_rates.dat
new file mode 100644
index 00000000..025e403a
--- /dev/null
+++ b/kinetic_rates.dat
@@ -0,0 +1,144 @@
+# Subroutines for calculating mineral dissolution rates from Palandri and Kharaka (2004) and Sverdrup et al. (2019).
+# It facilitates to use the kinetic rates for various minerals compiled by these authors.
+# Numbers can be copied from the tables in the publications; when unavailable enter -30 for log_k, 0 for exponents and 1 for other parameters.
+  # The data are entered in a KINETICS block with -parms. For example:
+
+    # KINETICS 1
+    # Albite_PK
+    # -formula NaAlSi3O8
+
+    # # parms affinity_factor m^2/mol roughness, lgkH  e_H  nH, lgkH2O e_H2O, lgkOH e_OH nOH
+    # # parm number        1       2          3,    4    5   6,      7     8,   9     10  11
+
+    # -parms    0 1 1,    -10.16 65.0 0.457,   -12.56 69.8,   -15.60 71.0 -0.572  # parms 4-11 from TABLE 13
+
+    # In the RATES block, they are stored in memory, and retrieved by the subroutine calc_value("Palandri_rate").
+
+    # RATES
+    # Albite_PK # Palandri and Kharaka, 2004
+    # 10 if parm(1) = 1 then affinity = 1 else affinity = 1 - SR("Albite") : if affinity < parm(1) then SAVE 0 : END
+    # 20 put(affinity, -99, 1) # store number in memory
+    # 30 for i = 2 to 11 : put(parm(i), -99, i) : next i
+    # 40 SAVE calc_value("Palandri_rate")
+    # -end 
+
+# For an example file using the rates, see: kinetic_rates.phr
+
+# References
+# Palandri, J.L. and Kharaka, J.K. (2004). A compilation of rate parameters of water-mineral interaction kinetics for application to geochemical modeling. USGS Open-File Report 2004-1068.
+# Sverdrup, H.U., Oelkers, E., Erlandsson Lampa, M., Belyazid, S., Kurz, D. and Akselsson, C. (2019). Reviews and Syntheses: weathering of silicate minerals in soils and watersheds: parameterization of the weathering kinetics module in the PROFILE and ForSAFE models. Biogeosciences Discuss. 1-58.
+# Hermansk�, M., Voigt, M.J., Marieni, C., Declercq, J. and Oelkers, E.H., 2022. A comprehensive and internally consistent mineral dissolution rate database: Part I: Primary silicate minerals and glasses. Chemical Geology, 597, p.120807
+# Hermansk�, M., Voigt, M.J., Marieni, C., Declercq, J. and Oelkers, E.H., 2023. A comprehensive and consistent mineral dissolution rate database: Part II: Secondary silicate minerals. Chemical Geology, p.121632.
+
+CALCULATE_VALUES
+Palandri_rate
+10  affinity = get(-99, 1) # retrieve number from memory
+20 
+30  REM # specific area m2/mol, surface roughness
+40  sp_area  = get(-99, 2) : roughness = get(-99, 3) 
+50 
+60  REM # temperature factor, gas constant
+70  dif_temp = 1 / TK - 1 / 298 : R = 2.303 * 8.314e-3 : dT_R = dif_temp / R
+80  
+90  REM # rate by H+
+100 lgk_H    = get(-99, 4) : e_H = get(-99, 5) : nH = get(-99, 6)
+110 rate_H   = 10^(lgk_H - e_H * dT_R) * ACT("H+")^nH 
+120 
+130 REM # rate by hydrolysis
+140 lgk_H2O  = get(-99, 7) : e_H2O = get(-99, 8)
+150 rate_H2O = 10^(lgk_H2O - e_H2O * dT_R)
+160 
+170 REM # rate by OH-
+180 lgk_OH   = get(-99, 9) : e_OH = get(-99, 10) : nOH = get(-99, 11)
+190 rate_OH  = 10^(lgk_OH - e_OH * dT_R) * ACT("H+")^nOH
+200 
+210 rate     = rate_H + rate_H2O + rate_OH
+220 area     = sp_area * M0 * (M / M0)^0.67
+230 
+240 rate     = area * roughness * rate * affinity
+250 SAVE rate * TIME
+-end
+
+Sverdrup_rate
+10  affinity = get(-99, 1)
+20 
+30  REM # specific area m2/mol, surface roughness
+40  sp_area = get(-99, 2) : roughness = get(-99, 3) 
+50 
+60  REM # temperature factors
+70  dif_temp = 1 / TK - 1 / 281
+80  e_H = get(-99, 4) : e_H2O = get(-99, 5) : e_CO2 = get(-99, 6) : e_OA = get(-99, 7) : e_OH = get(-99, 8) 
+90  
+100 BC       = ACT("Na+") + ACT("K+") + ACT("Mg+2") + ACT("Ca+2")
+110 aAl      = act("Al+3")
+120 aSi      = act("H4SiO4")
+130 R        = tot("OrganicMatter")
+140 
+150 REM # rate by H+
+160 pkH = get(-99, 9) : nH = get(-99, 10) : yAl = get(-99, 11) : CAl = get(-99, 12) : xBC = get(-99, 13) : CBC = get(-99, 14)
+170 pk_H     = pkH - 3 + e_H * dif_temp
+180 CAl      = CAl * 1e-6
+190 CBC      = CBC * 1e-6
+200 rate_H   = 10^-pk_H * ACT("H+")^nH / ((1 + aAl / CAl)^yAl * (1 + BC / CBC)^xBC)
+210 
+220 REM # rate by hydrolysis
+230 pkH2O = get(-99, 15) : yAl = get(-99, 16) : CAl = get(-99, 17) : xBC = get(-99, 18) : CBC = get(-99, 19) : zSi = get(-99, 20) : CSi = get(-99, 21)
+240 CAl      = CAl * 1e-6
+250 CBC      = CBC * 1e-6
+260 CSi      = CSi * 1e-6
+270 pk_H2O   = pkH2O - 3 + e_H2O * dif_temp
+280 rate_H2O = 10^-pk_H2O / ((1 + aAl / CAl)^yAl * (1 + BC / CBC)^xBC * (1 + aSi / CSi)^zSi)
+290 
+300 REM # rate by CO2
+310 pKCO2 = get(-99, 22) : nCO2 = get(-99, 23)
+320 pk_CO2   = pkCO2 - 3 + e_CO2 * dif_temp
+330 rate_CO2 = 10^-pk_CO2 * SR("CO2(g)")^nCO2
+340 
+350 REM # rate by Organic Acids
+360 pkOrg = get(-99, 24) : nOrg = get(-99, 25) : COrg = get(-99, 26)
+370 COrg     = COrg * 1e-6
+380 pk_Org   = pkOrg - 3 + e_OA * dif_temp
+390 rate_Org = 10^-pk_Org * (R / (1 + R / COrg))^nOrg
+400 
+410 REM # rate by OH-
+420 pkOH = get(-99, 27) : wOH = get(-99, 28) : yAl = get(-99, 29) : CAl = get(-99, 30) : xBC = get(-99, 31) : CBC = get(-99, 32) : zSi = get(-99, 33) : CSi = get(-99, 34)
+430 CAl      = CAl * 1e-6
+440 CBC      = CBC * 1e-6
+450 CSi      = CSi * 1e-6
+460 pk_OH    = pkOH - 3 + e_OH * dif_temp
+470 rate_OH  = 10^-pk_OH * ACT("OH-")^wOH / ((1 + aAl / CAl)^yAl * (1 + BC / CBC)^xBC * (1 + aSi / CSi)^zSi)# : print rate_OH
+480 
+490 rate     = rate_H + rate_H2O + rate_CO2 + rate_Org + rate_OH
+500 area     = sp_area * M0 * (M / M0)^0.67
+510 
+520 rate     = roughness * area * rate * affinity
+530 SAVE rate * TIME
+-end
+
+Hermanska_rate
+10  affinity = get(-99, 1) # retrieve number from memory
+20 
+30  REM # specific area m2/mol, surface roughness
+40  sp_area  = get(-99, 2) : roughness = get(-99, 3) 
+50 
+60  REM # gas constant * Tk, act("H+")
+70  RT = 8.314e-3 * TK     : aH = act("H+")
+80  
+90  REM # rate by H+
+100 lgk_H    = get(-99, 4) : Aa = get(-99, 5) : e_H = get(-99, 6) : nH = get(-99, 7)
+110 rate_H   = Aa * exp(- e_H / RT) * aH^nH 
+120 
+130 REM # rate by hydrolysis
+140 lgk_H2O  = get(-99, 8) : Ab = get(-99, 9) : e_H2O = get(-99, 10)
+150 rate_H2O = Ab * exp(- e_H2O / RT)
+160 
+170 REM # rate by OH-
+180 lgk_OH   = get(-99, 11) : Ac = get(-99, 12) : e_OH = get(-99, 13) : nOH = get(-99, 14)
+190 rate_OH  = Ac * exp(- e_OH / RT) * aH^nOH
+200 
+210 rate     = rate_H + rate_H2O + rate_OH
+220 area     = sp_area * M0 * (M / M0)^0.67
+230 
+240 rate     = area * roughness * rate * affinity
+250 SAVE rate * TIME
+-end
diff --git a/pitzer.dat b/pitzer.dat
index 69274d1d..3de400ef 100644
--- a/pitzer.dat
+++ b/pitzer.dat
@@ -3,187 +3,192 @@
 # Details are given at the end of this file.
 
 SOLUTION_MASTER_SPECIES
-Alkalinity	CO3-2	 1	Ca0.5(CO3)0.5	50.05
-B		B(OH)3	 0	B		10.81
-Ba		Ba+2	 0	Ba		137.33
-Br		Br-	 0	Br		79.904
-C		CO3-2	 2	HCO3		12.0111
-C(4)		CO3-2	 2	HCO3		12.0111
-Ca		Ca+2	 0	Ca		40.08
-Cl		Cl-	 0	Cl		35.453
-E		e-	 0	0.0		0.0
-Fe		Fe+2	 0	Fe		55.847
+Alkalinity	CO3-2	1	Ca0.5(CO3)0.5	50.05
+B		B(OH)3	0	B		10.81
+Ba		Ba+2	0	Ba		137.33
+Br		Br-	0	Br		79.904
+C		CO3-2	2	HCO3		12.0111
+C(4)		CO3-2	2	HCO3		12.0111
+Ca		Ca+2	0	Ca		40.08
+Cl		Cl-	0	Cl		35.453
+E		e-	0	0.0		0.0
+Fe		Fe+2	0	Fe		55.847
 H		H+	-1	H		1.008
 H(1)		H+	-1	0.0
-K		K+	 0	K		39.0983
-Li		Li+	 0	Li		6.941
-Mg		Mg+2	 0	Mg		24.305
-Mn		Mn+2	 0	Mn		54.938
-Na		Na+	 0	Na		22.9898
-O		H2O	 0	O		16.00
-O(-2)		H2O	 0	0.0
-S		SO4-2	 0	SO4		32.064
-S(6)		SO4-2	 0	SO4
-Si		H4SiO4	 0	SiO2		28.0843
-Sr		Sr+2	 0	Sr		87.62
+K		K+	0	K		39.0983
+Li		Li+	0	Li		6.941
+Mg		Mg+2	0	Mg		24.305
+Mn		Mn+2	0	Mn		54.938
+Na		Na+	0	Na		22.9898
+O		H2O	0	O		16.00
+O(-2)		H2O	0	0.0
+S		SO4-2	0	SO4		32.064
+S(6)		SO4-2	0	SO4
+Si		H4SiO4	0	SiO2		28.0843
+Sr		Sr+2	0	Sr		87.62
 # redox-uncoupled gases	
-Hdg		Hdg	 0	Hdg		2.016 # H2 gas
-Oxg		Oxg	 0	Oxg		32 # Oxygen gas
-Mtg		Mtg	 0.0	Mtg		16.032 # CH4 gas
+Hdg		Hdg	0	Hdg		2.016 # H2 gas
+Oxg		Oxg	0	Oxg		32 # Oxygen gas
+Mtg		Mtg	0.0	Mtg		16.032 # CH4 gas
 Sg		H2Sg	 0.0	H2Sg		32.064 # H2S gas
-Ntg		Ntg	 0	Ntg		28.0134 # N2 gas
+Ntg		Ntg	0	Ntg		28.0134 # N2 gas
 
 SOLUTION_SPECIES
 H+ = H+
-	-dw	 9.31e-9  1000  0.46  1e-10 # The dw parameters are defined in ref. 4.
-# Dw(TK) = 9.31e-9 * exp(1000 / TK - 1000 / 298.15) * viscos_0_25 / viscos_0_tc
-# Dw(I) = Dw(TK) * exp(-0.46 * DH_A * |z_H+| * I^0.5 / (1 + DH_B * I^0.5 * 1e-10 / (1 + I^0.75)))
-	-viscosity  9.35e-2  -7.87e-2  2.89e-2  2.7e-4  3.42e-2  1.704 # for viscosity parameters see ref. 5
+	-viscosity  9.35e-2  -8.31e-2  2.487e-2  4.49e-4  2.01e-2  1.570 # for viscosity parameters see ref. 4
+	-dw	9.31e-9  721  6.094  0.8090  3.161  24.01 # The dw parameters are defined in ref. 3.
+#		Dw(25 C) dw_T   a     a2      visc   a3
+# Dw(TK) = 9.31e-9 * exp(721 / TK - 721 / 298.15) * viscos_0_25 / viscos_0_tc * (viscos_0_tc / viscos)^3.161
+
+# a = DH ion size, a2 = exponent, visc = viscosity exponent, a3(H+) = 24.01 = new dw calculation from A.D. 2024
+# a3 > 5 or a3 = 0 or not defined ? ka = DH_B * a * (1 + (vm - v0) / 5.2)^a2 * mu^0.5  (a3 = 5.2 = default, can be changed) in Falkenhagen's eqn.
+# a3 = -10 ? ka = DH_B * a * mu^a2 in Falkenhagen's eqn.  (Define a3 = -10), in CO3-2 and HCO3-
+# -5 < a3 < 5 ? ka = DH_B * a2 * mu^0.5 / (1 + mu^a3), Appelo, 2017: Dw(I) = Dw(TK) * exp(-a * DH_A * z * sqrt_mu / (1 + ka))
 e- = e-
 H2O = H2O
+	-dw	2.299e-9  -254
 Li+ = Li+
-	-dw	 1.03e-9  80
-	-Vm  -0.419  -0.069  13.16  -2.78  0.416  0  0.296  -12.4  -2.74e-3  1.26 # The apparent volume parameters are defined in ref. 1 & 2. For Li+ additional data from Ellis, 1968, J. Chem. Soc. A, 1138
+	-Vm	-0.419  -0.069  13.16  -2.78  0.416  0  0.296  -12.4  -2.74e-3  1.26 # The apparent volume parameters are defined in ref. 1 & 2. For Li+ additional data from Ellis, 1968, J. Chem. Soc. A, 1138
 	-viscosity  0.162  -2.41e-2  3.91e-2  9.6e-4  6.3e-4  2.094
+	-dw	1.03e-9  -3  4.050  5.511  3.0
 Na+ = Na+
-	-dw	 1.33e-9  122  1.52  3.70
-	-Vm   2.28  -4.38  -4.1  -0.586  0.09  4  0.3  52  -3.33e-3  0.566
+	-Vm	2.28  -4.38  -4.1  -0.586  0.09  4  0.3  52  -3.33e-3  0.566
 # for calculating densities (rho) when I > 3...
-	# -Vm   2.28  -4.38  -4.1  -0.586  0.09  4  0.3  52  -3.33e-3  0.45
-        -viscosity  0.139  -8.71e-2  1.24e-2  1.45e-2  7.5e-3  1.062
+	# -Vm	2.28  -4.38  -4.1  -0.586  0.09  4  0.3  52  -3.33e-3  0.45
+	-viscosity  0.1387  -8.66e-2  1.25e-2  1.45e-2  7.5e-3  1.062
+	-dw	1.33e-9  -116  4.386  -2.808  0.6212
 K+ = K+
-	-dw	 1.96e-9  395  2.5  21
-	-Vm  3.322  -1.473  6.534  -2.712  9.06e-2  3.5  0  29.70  0  1
-        -viscosity  0.114  -0.203  1.60e-2  2.42e-2  2.53e-2  0.682
+	-Vm	3.322  -1.473  6.534  -2.712  9.06e-2  3.5  0  29.7  0  1
+	-viscosity  0.116  -0.191  1.52e-2  1.40e-2  2.59e-2  0.9028
+	-dw	1.96e-9  258  3.048  1.746  0.4695
 Mg+2 = Mg+2
-	-dw	 0.705e-9  111  2.4  13.7
-	-Vm  -1.410  -8.6  11.13  -2.39  1.332  5.5  1.29  -32.9  -5.86e-3  1
-	-viscosity  0.423  0  0  1.67e-3  8.1e-3  2.50
+	-Vm	-1.410  -8.6  11.13  -2.39  1.332  5.5  1.29  -32.9  -5.86e-3  1
+	-viscosity  0.426  0  0  1.66e-3  4.32e-3  2.461
+	-dw	0.705e-9  48  11.92  -2.921  0.9631
 Ca+2 = Ca+2
-	-dw	0.793e-9  97  3.4  24.6
-	-Vm  -0.3456  -7.252  6.149  -2.479  1.239  5  1.60  -57.1  -6.12e-3  1
-	-viscosity  0.379  -0.171  3.59e-2  1.55e-3  9.0e-3  2.282
+	-Vm	-0.3456  -7.252  6.149  -2.479  1.239  5  1.60  -57.1  -6.12e-3  1 # The apparent volume parameters are defined in ref. 1 & 2
+	-viscosity  0.359  -0.158  4.2e-2  1.5e-3  8.04e-3  2.30 # ref. 4, CaCl2 < 6 M
+	-dw	0.792e-9  -196  11.80  -2.743  0.9738
 Sr+2 = Sr+2
-	-dw	 0.794e-9  161
-	-Vm  -1.57e-2  -10.15  10.18  -2.36  0.860  5.26  0.859  -27.0  -4.1e-3  1.97
+	-Vm	-1.57e-2  -10.15  10.18  -2.36  0.860  5.26  0.859  -27.0  -4.1e-3  1.97
 	-viscosity  0.472  -0.252  5.51e-3  3.67e-3  0  1.876
+	-dw	0.794e-9  80  25  -2.335  3.0
 Ba+2 = Ba+2
-	-dw	 0.848e-9  46
-	-Vm  2.063  -10.06  1.9534  -2.36  0.4218  5  1.58  -12.03  -8.35e-3  1
+	-Vm	2.063  -10.06  1.9534  -2.36  0.4218  5  1.58  -12.03  -8.35e-3  1
 	-viscosity  0.339  -0.226  1.38e-2  3.06e-2  0  0.768
+	-dw	0.848e-9  -35  22.78  -2.560  3.0
 Mn+2 = Mn+2
-	-dw	 0.688e-9
-	-Vm  -1.10  -8.03  4.08  -2.45  1.4  6  8.07  0  -1.51e-2  0.118 # ref. 2
+	-Vm	-1.10  -8.03  4.08  -2.45  1.4  6  8.07  0  -1.51e-2  0.118 # ref. 2
+	-dw	0.688e-9
 Fe+2 = Fe+2
-	-dw	 0.719e-9
-	-Vm  -0.3255  -9.687  1.536  -2.379  0.3033  6  -4.21e-2  39.7  0  1
+	-Vm	-0.3255  -9.687  1.536  -2.379  0.3033  6  -4.21e-2  39.7  0  1
+	-dw	0.719e-9
 Cl- = Cl-
-	-dw	 2.03e-9  194  1.6  6.9
-	-Vm  4.465  4.801  4.325  -2.847  1.748  0  -0.331  20.16  0  1
+	-Vm	4.465  4.801  4.325  -2.847  1.748  0  -0.331  20.16  0  1
 	-viscosity   0  0  0  0  0  0  1 # the reference solute
+	-dw	2.033e-9  154  3.209  0.6865  0.7555
 CO3-2 = CO3-2
-        -dw     0.955e-9   225  1.002  3.96
-	-Vm  8.569  -10.40  -19.38  3e-4  4.61  0  2.99  0  -3.23e-2  0.872
-	-viscosity  0  0.296  3.63e-2  2e-4  -1.90e-2  1.881  -1.754
+	-Vm	8.569  -10.40  -19.38  3e-4  4.61  0  2.99  0  -3.23e-2  0.872
+	-viscosity  -0.117  0.303  1.60e-2  4.4e-4  -2.85e-2  1.432  -2.01
+	-dw	0.955e-9  17  4.219  0.3648  0.5628  -10
 SO4-2 = SO4-2
-	-dw	1.07e-9  138  3.95  25.9
-	-Vm  8.75  5.48  0  -6.41   3.32  0  0  0  -9.33E-2  0
-	-viscosity  -7.63e-2  0.229  1.34e-2   1.76e-3   -1.52e-3  2.079  0.271
+	-Vm  -7.77  43.17  141.1  -42.45  3.794  0.3377  -2.6556  352.2  1.647e-3  0.3786
+	-viscosity  -1.11e-2  0.1534  1.72e-2  4.45e-4  2.03e-2  2.986  0.248
+	-dw	1.07e-9  7  2.826  0.101  0.6919
 B(OH)3 = B(OH)3
+	-Vm	7.0643   8.8547   3.5844   -3.1451 -.2000  # supcrt
 	-dw	1.1e-9
-	-Vm 7.0643   8.8547   3.5844   -3.1451 -.2000  # supcrt
 Br- = Br-
-	-dw	 2.01e-9  258
-	-Vm   6.72  2.85  4.21  -3.14  1.38  0  -9.56e-2  7.08  -1.56e-3  1 # ref. 2
+	-Vm	6.72  2.85  4.21  -3.14  1.38  0  -9.56e-2  7.08  -1.56e-3  1 # ref. 2
 	-viscosity  -1.16e-2  -5.23e-2  5.54e-2  1.22e-2  0.119  0.9969  0.818
+	-dw	2.01e-9  117  5.941  -2.583  1e-9
 H4SiO4 = H4SiO4
-	-dw  1.10e-9
-	-Vm  10.5  1.7  20  -2.7  0.1291 # supcrt + 2*H2O in a1
+	-Vm	10.5  1.7  20  -2.7  0.1291 # supcrt + 2*H2O in a1
+	-dw	1.10e-9
 # redox-uncoupled gases
 Hdg = Hdg # H2
-	-dw	 5.13e-9
-	-Vm 6.52  0.78  0.12 # supcrt
+	-Vm	6.52  0.78  0.12 # supcrt
+	-dw	5.13e-9
 Oxg = Oxg # O2
-	-dw	 2.35e-9
-	-Vm   5.7889  6.3536  3.2528  -3.0417   -0.3943 # supcrt
+	-Vm	5.7889  6.3536  3.2528  -3.0417   -0.3943 # supcrt
+	-dw	2.35e-9
 Mtg = Mtg # CH4
-	-dw   1.85e-9
-	-Vm   9.01  -1.11  0  -1.85  -1.50 # Hnedkovsky et al., 1996, JCT 28, 125
+	-Vm	9.01  -1.11  0  -1.85  -1.50 # Hnedkovsky et al., 1996, JCT 28, 125
+	-dw	1.85e-9
 Ntg = Ntg # N2
-	-dw   1.96e-9  -90 # Cadogan et al. 2014, JCED 59, 519
-	-Vm 7 # Pray et al., 1952, IEC 44. 1146
+	-Vm	7 # Pray et al., 1952, IEC 44. 1146
+	-dw	1.96e-9  -90 # Cadogan et al. 2014, JCED 59, 519
 H2Sg = H2Sg # H2S
-	-dw	 2.1e-9
-        -Vm  1.39  28.3  0  -7.22  -0.59 # Hnedkovsky et al., 1996, JCT 28, 125
+        -Vm	1.39  28.3  0  -7.22  -0.59 # Hnedkovsky et al., 1996, JCT 28, 125
+	-dw	2.1e-9
 # aqueous species
 H2O = OH- + H+
 	-analytic  293.29227  0.1360833  -10576.913  -123.73158  0  -6.996455e-5
-	-dw	 5.27e-9  548  0.52  1e-10
-	-Vm  -9.66  28.5  80.0 -22.9 1.89 0 1.09 0 0 1
+	-Vm	-9.66  28.5  80.0 -22.9 1.89 0 1.09 0 0 1
 	-viscosity  -5.45e-2  0.142  1.45e-2  -3e-5  0  3.231  -1.791 # < 5 M Li,Na,KOH
+	-dw  5.27e-9  467  1.779  0.4280  0.3124
 CO3-2 + H+ = HCO3-
-	log_k	   10.3393
+	log_k	10.3393
 	delta_h -3.561  kcal
 	-analytic    107.8975    0.03252849  -5151.79   -38.92561    563713.9
-	-dw	1.18e-9  -79.0  0.956  -3.29
-	-Vm  9.463  -2.49  -11.92  0  1.63  0  0  130  0  0.691
-	-viscosity  0  0.633  7.2e-3  0  0  0  1.087
+	-Vm	9.463  -2.49  -11.92  0  1.63  0  0  130  0  0.691
+	-viscosity  -1  1.34  -5.06e-3  1.29e-2  1.81e-2  -1.306  1.08
+	-dw	1.18e-9  -133  3.421  0.2629  1e-9  -10
 CO3-2 + 2 H+ = CO2 + H2O
-	log_k	   16.6767
-	delta_h	 -5.738  kcal
+	log_k	16.6767
+	delta_h	-5.738  kcal
 	-analytic    464.1965    0.09344813  -26986.16	-165.75951   2248628.9
-	-dw	 1.92e-9  -120 # TK dependence from Cadogan et al. 2014, , JCED 59, 519
-	-Vm   7.29  0.92  2.07  -1.23  -1.60 # McBride et al. 2015, JCED 60, 171
+	-Vm	7.29  0.92  2.07  -1.23  -1.60 # McBride et al. 2015, JCED 60, 171
+	-dw	1.92e-9  -120 # TK dependence from Cadogan et al. 2014, , JCED 59, 519
 SO4-2 + H+ = HSO4-
-	log_k	   1.979
-	delta_h 4.91    kcal
+	log_k	1.979; 	delta_h 4.91    kcal
 	-analytic   -5.3585   0.0183412   557.2461
-	-dw	 1.33e-9
-	-Vm 8.2 9.2590   2.1108   -3.1618 1.1748  0 -0.3 15 0 1
+	-Vm	8.2 9.2590   2.1108   -3.1618 1.1748  0 -0.3 15 0 1
+	-dw	1.10e-9  165  25  0  1e-9   # a * Vm correction
 H2Sg = HSg- + H+
 	log_k	-6.994
 	delta_h 5.30	kcal
 	-analytical  11.17   -0.02386  -3279.0
-	-dw	 1.73e-9
-	-Vm 5.0119   4.9799   3.4765   -2.9849 1.4410 # supcrt
+	-Vm	5.0119   4.9799   3.4765   -2.9849 1.4410 # supcrt
+	-dw	1.73e-9
 2H2Sg = (H2Sg)2 # activity correction for H2S solubility at high P, T
         -analytical   10.227  -0.01384  -2200
-	-dw	 2.1e-9
-	-Vm   36.41  -71.95  0  0  2.58
+	-Vm	36.41  -71.95  0  0  2.58
+	-dw	2.1e-9
 B(OH)3 + H2O = B(OH)4- + H+
-	log_k	   -9.239
+	log_k	-9.239
 	delta_h 0   kcal
 3B(OH)3 = B3O3(OH)4- + 2H2O + H+
-	log_k	   -7.528
+	log_k	-7.528
 	delta_h 0   kcal
 4B(OH)3 = B4O5(OH)4-2 + 3H2O + 2H+
-	log_k	   -16.134
+	log_k	-16.134
 	delta_h 0   kcal
 Ca+2 + B(OH)3 + H2O = CaB(OH)4+ + H+
-	log_k	   -7.589
+	log_k	-7.589
 	delta_h 0   kcal
 Mg+2 + B(OH)3 + H2O = MgB(OH)4+ + H+
-	log_k	   -7.840
+	log_k	-7.840
 	delta_h 0   kcal
 # Ca+2 + CO3-2 = CaCO3
-	# log_k	   3.151
+	# log_k	3.151
 	# delta_h 3.547   kcal
 	# -analytic    -1228.806   -0.299440    35512.75   485.818
-	# -dw 4.46e-10	# complexes: calc'd with the Pikal formula
-	# -Vm  -.2430   -8.3748   9.0417   -2.4328  -.0300 # supcrt
+	# -dw	4.46e-10	# complexes: calc'd with the Pikal formula
+	# -Vm	-.2430   -8.3748   9.0417   -2.4328  -.0300 # supcrt
 Mg+2 + H2O = MgOH+ + H+
-	log_k	   -11.809
+	log_k	-11.809
 	delta_h 15.419 kcal
 Mg+2 + CO3-2 = MgCO3
-	log_k	   2.928
+	log_k	2.928
 	delta_h 2.535   kcal
-	-analytic	-32.225   0.0	  1093.486    12.72433
-	-dw 4.21e-10
-	-Vm  -.5837   -9.2067   9.3687   -2.3984  -.0300 # supcrt
+	-analytic	-32.225   0.0	1093.486    12.72433
+	-dw	4.21e-10
+	-Vm	-.5837   -9.2067   9.3687   -2.3984  -.0300 # supcrt
 H4SiO4 = H3SiO4- + H+
 	-log_k  -9.83; -delta_h 6.12 kcal
 	-analytic	-302.3724	-0.050698	15669.69	108.18466	-1119669.0
-	-Vm  7.94  1.0881  5.3224  -2.8240  1.4767 # supcrt + H2O in a1
+	-Vm	7.94  1.0881  5.3224  -2.8240  1.4767 # supcrt + H2O in a1
 H4SiO4 = H2SiO4-2 + 2 H+
 	-log_k  -23.0;  -delta_h 17.6 kcal
 	-analytic	-294.0184	-0.072650	11204.49	108.18466	-1119669.0
@@ -191,22 +196,22 @@ H4SiO4 = H2SiO4-2 + 2 H+
 PHASES
 Akermanite
 	Ca2MgSi2O7 + 6 H+  =  Mg+2 + 2 Ca+2 + 2 H4SiO4 - H2O # llnl.dat
-	log_k	   45.23
+	log_k	45.23
 	-delta_H	-289	kJ/mol
 	Vm 92.6
 Anhydrite
 	CaSO4 = Ca+2 + SO4-2
 	log_k   -4.362
 	-analytical_expression  5.009  -2.21e-2  -796.4 # ref. 3
-	-Vm 46.1 # 136.14 / 2.95
+	-Vm	46.1 # 136.14 / 2.95
 Anthophyllite
 	Mg7Si8O22(OH)2 + 14 H+  =  7 Mg+2 - 8 H2O + 8 H4SiO4 # llnl.dat
-	log_k	   66.80
+	log_k	66.80
 	-delta_H	-483	kJ/mol
 	Vm 269
 Antigorite
 	Mg48Si34O85(OH)62 + 96 H+  =  34 H4SiO4 + 48 Mg+2 + 11 H2O # llnl.dat
-	log_k	   477.19
+	log_k	477.19
 	-delta_H	-3364	kJ/mol
 	Vm 1745
 Aragonite
@@ -214,48 +219,48 @@ Aragonite
 	log_k   -8.336
 	delta_h -2.589 kcal
 	-analytic     -171.8607   -.077993    2903.293    71.595
-	-Vm 34.04
+	-Vm	34.04
 Arcanite
 	K2SO4  =  SO4-2 + 2 K+
 	log_k   -1.776; -delta_h 5 kcal
 	-analytical_expression   674.142  0.30423  -18037  -280.236  0  -1.44055e-4 # ref. 3
 	# Note, the Linke and Seidell data may give subsaturation in other xpt's, SI = -0.06
-	-Vm 65.5
+	-Vm	65.5
 Artinite
 	Mg2CO3(OH)2:3H2O + 3 H+  =  HCO3- + 2 Mg+2 + 5 H2O # llnl.dat
-	log_k	   19.66
+	log_k	19.66
 	-delta_H	-130	kJ/mol
 	Vm 97.4
 Barite
 	BaSO4 = Ba+2 + SO4-2
 	log_k  -9.97; delta_h  6.35 kcal
 	-analytical_expression  -282.43  -8.972e-2  5822  113.08 # ref. 3
-	-Vm 52.9
+	-Vm	52.9
 Bischofite
 	MgCl2:6H2O  =  Mg+2 + 2 Cl- + 6 H2O
-	log_k	   4.455
+	log_k	4.455
 	-analytical_expression  7.526  -1.114e-2  115.7 # ref. 3
 	Vm 127.1
 Bloedite
 	Na2Mg(SO4)2:4H2O  = Mg++ + 2 Na+ + 2 SO4-- + 4 H2O
-	log_k	   -2.347
-	-delta_H	0	     # Not possible to calculate enthalpy of reaction	Bloedite
+	log_k	-2.347
+	-delta_H	0	# Not possible to calculate enthalpy of reaction	Bloedite
 	Vm 147
 Brucite
 	Mg(OH)2  = Mg++ + 2 OH-
-	log_k	   -10.88
+	log_k	-10.88
 	-delta_H	4.85    kcal/mol
 	Vm 24.6
 Burkeite
 	Na6CO3(SO4)2  = CO3-2 + 2 SO4-- + 6 Na+
-	log_k	   -0.772
+	log_k	-0.772
 	Vm 152
 Calcite
 	CaCO3 = CO3-2 + Ca+2
-	log_k	   -8.406
+	log_k	-8.406
 	delta_h -2.297 kcal
 	-analytic  8.481      -0.032644  -2133 # ref. 3 with data from Ellis, 1959, Plummer and Busenberg, 1982 
-	-Vm 36.9
+	-Vm	36.9
 Carnallite
 	KMgCl3:6H2O  =  K+ + Mg+2 + 3Cl- + 6H2O
 	log_k  4.35; -delta_h 1.17
@@ -263,105 +268,105 @@ Carnallite
 	Vm 173.7
 Celestite
 	SrSO4 = Sr+2 + SO4-2
-	log_k	   -6.630
+	log_k	-6.630
 	-analytic  -7.14 6.11E-03  75 0 0 -1.79E-05  # ref. 3
-	-Vm 46.4
+	-Vm	46.4
 Chalcedony
 	SiO2 + 2 H2O = H4SiO4
 	-log_k  -3.55;  -delta_h  4.720 kcal
-	-Vm 23.1
+	-Vm	23.1
 Chrysotile
 	Mg3Si2O5(OH)4 + 6 H+ = H2O + 2 H4SiO4 + 3 Mg+2 # phreeqc.dat
 	-log_k	32.2
 	-delta_h -46.800 kcal
 	-analytic	13.248	0.0	10217.1	-6.1894
-	-Vm 110
+	-Vm	110
 Diopside
 	CaMgSi2O6 + 4 H+  =  Ca+2 + Mg+2 - 2 H2O + 2 H4SiO4 # llnl.dat
-	log_k	   20.96
+	log_k	20.96
 	-delta_H	-134	kJ/mol
 	Vm 67.2
 Dolomite
 	CaMg(CO3)2 = Ca+2 + Mg+2 + 2 CO3-2
-	log_k	   -17.09
+	log_k	-17.09
 	delta_h -9.436 kcal
 	-analytic  -120.63  -0.1051  0  54.509 # 50�175�C, B�n�zeth et al., 2018, GCA 224, 262-275.
-	-Vm 64.5
+	-Vm	64.5
 Enstatite
 	MgSiO3 + 2 H+  = - H2O + Mg+2 + H4SiO4 # llnl.dat
-	log_k	   11.33
+	log_k	11.33
 	-delta_H	-83	kJ/mol
 	Vm 31.3
 Epsomite
 	MgSO4:7H2O  =  Mg+2 + SO4-2 + 7 H2O
-	log_k	   -1.881
+	log_k	-1.881
 	-analytical_expression  4.479  -6.99e-3  -1.265e3 # ref. 3
 	Vm 147
 Forsterite
 	Mg2SiO4 + 4 H+  =  H4SiO4 + 2 Mg+2 # llnl.dat
-	log_k	   27.86
+	log_k	27.86
 	-delta_H	-206	kJ/mol
 	Vm 43.7
 Gaylussite
 	CaNa2(CO3)2:5H2O = Ca+2 + 2 CO3-2 + 2 Na+ + 5 H2O
-	log_k	   -9.421
+	log_k	-9.421
 Glaserite
 	NaK3(SO4)2 =  Na+ + 3K+ + 2SO4-2
 	log_k   -3.803;  -delta_h 25
-	-Vm 123
+	-Vm	123
 Glauberite
 	Na2Ca(SO4)2  =  Ca+2 + 2 Na+ + 2 SO4-2
-	log_k	   -5.31
+	log_k	-5.31
 	-analytical_expression  218.142  0  -9285  -77.735 # ref. 3
 	Vm 100.4
 Goergeyite
 	K2Ca5(SO4)6H2O = 2K+ + 5Ca+2 + 6SO4-2 + H2O
 	log_k -29.5
 	-analytical_expression  1056.787  0  -52300  -368.06 # ref. 3
-	-Vm  295.9
+	-Vm	295.9
 Gypsum
 	CaSO4:2H2O = Ca+2 + SO4-2 + 2 H2O
 	-log_k	-4.58;  -delta_h -0.109 kcal
 	-analytical_expression  82.381  0  -3804.5  -29.9952 # ref. 3
-	-Vm 73.9
+	-Vm	73.9
 Halite
 	NaCl  =  Cl- + Na+
-	log_k	   1.570
+	log_k	1.570
 	-analytical_expression 159.605  8.4294e-2  -3975.6  -66.857  0  -4.9364e-5 # ref. 3
-	-Vm 27.1
+	-Vm	27.1
 Hexahydrite
 	MgSO4:6H2O  =  Mg+2 + SO4-2 + 6 H2O
-	log_k	   -1.635
+	log_k	-1.635
 	-analytical_expression  -0.733  -2.80e-3  -8.57e-3 # ref. 3
 	Vm 132
 Huntite
 	CaMg3(CO3)4 + 4 H+  =  Ca+2 + 3 Mg+2 + 4 HCO3- # llnl.dat
-	log_k	   10.30
+	log_k	10.30
 	-analytical_expression  -1.145e3  -3.249e-1  3.941e4  4.526e2
 	Vm 130.8
 Kainite
 	KMgClSO4:3H2O  =  Cl- + K+ + Mg+2 + SO4-2 + 3 H2O
-	log_k	   -0.193
+	log_k	-0.193
 Kalicinite
 	KHCO3  =  K+ + H+ + CO3-2
-	log_k	   -9.94 # Harvie et al., 1984
+	log_k	-9.94 # Harvie et al., 1984
 Kieserite
 	MgSO4:H2O  =  Mg+2 + SO4-2 + H2O
-	log_k	   -0.123
+	log_k	-0.123
 	-analytical_expression  47.24  -0.12077  -5.356e3  0  0  7.272e-5 # ref. 3
 	Vm 53.8
 Labile_S
 	Na4Ca(SO4)3:2H2O = 4Na+ + Ca+2 + 3SO4-2 + 2H2O
-	log_k	   -5.672
+	log_k	-5.672
 Leonhardite
 	MgSO4:4H2O = Mg+2 + SO4-2 + 4H2O
-	log_k	   -0.887
+	log_k	-0.887
 Leonite
 	K2Mg(SO4)2:4H2O  =  Mg+2 + 2 K+ + 2 SO4-2 + 4 H2O
-	log_k	   -3.979
+	log_k	-3.979
 Magnesite
 	MgCO3 =  CO3-2 + Mg+2
-	log_k	  -7.834
+	log_k	-7.834
 	delta_h	-6.169
 	Vm 28.3
 MgCl2_2H2O
@@ -376,51 +381,51 @@ Mirabilite
 	Vm 216
 Misenite
 	K8H6(SO4)7  =  6 H+ + 7 SO4-2 + 8 K+
-	log_k	   -10.806
+	log_k	-10.806
 Nahcolite
 	NaHCO3  =  CO3-2 + H+ + Na+
-	log_k	   -10.742
+	log_k	-10.742
 	Vm 38.0
 Natron
 	Na2CO3:10H2O = CO3-2 + 2 Na+ + 10 H2O
-	log_k	   -0.825
+	log_k	-0.825
 Nesquehonite
 	MgCO3:3H2O =  CO3-2 + Mg+2 + 3 H2O
-	log_k	   -5.167
+	log_k	-5.167
 Pentahydrite
 	MgSO4:5H2O  =  Mg+2 + SO4-2 + 5 H2O
-	log_k	   -1.285
+	log_k	-1.285
 Pirssonite
 	Na2Ca(CO3)2:2H2O = 2Na+ + Ca+2 + 2CO3-2 + 2 H2O
-	log_k	   -9.234
+	log_k	-9.234
 Polyhalite
 	K2MgCa2(SO4)4:2H2O  = 2K+ +  Mg+2 + 2 Ca+2 + 4SO4-2 + 2 H2O
-	log_k	   -13.744
+	log_k	-13.744
 	Vm 218
 Portlandite
 	Ca(OH)2 =  Ca+2 + 2 OH-
-	log_k	   -5.190
+	log_k	-5.190
 Quartz
 	SiO2 + 2 H2O = H4SiO4
 	-log_k  -3.98;  -delta_h  5.990 kcal
-	-Vm 22.67
+	-Vm	22.67
 Schoenite
 	K2Mg(SO4)2:6H2O  =  2K+ + Mg+2 + 2 SO4-2 + 6H2O
-	log_k	   -4.328
+	log_k	-4.328
 Sepiolite(d)
 	Mg2Si3O7.5OH:3H2O + 4 H+ + 0.5H2O = 2 Mg+2 + 3 H4SiO4 # phreeqc.dat
 	-log_k	18.66
-	-Vm 162
+	-Vm	162
 Sepiolite
 	Mg2Si3O7.5OH:3H2O + 4 H+ + 0.5H2O = 2 Mg+2 + 3 H4SiO4 # phreeqc.dat
 	-log_k	15.760
 	-delta_h -10.700 kcal
-	-Vm 154
+	-Vm	154
 SiO2(a)
 	SiO2 + 2 H2O = H4SiO4
 	-log_k  -2.71;  -delta_h  3.340 kcal
 	-analytic  20.42  3.107e-3  -1492  -7.68 # ref. 3
-	-Vm 25.7
+	-Vm	25.7
 Sylvite
 	KCl  = K+ + Cl-
 	log_k   0.90;  -delta_h 8
@@ -429,42 +434,42 @@ Sylvite
 Syngenite
 	K2Ca(SO4)2:H2O  =  2K+ + Ca+2 + 2SO4-2 + H2O
 	log_k    -6.43;  -delta_h   -32.65 # ref. 3
-	-Vm  127.3
+	-Vm	127.3
 Talc
 	Mg3Si4O10(OH)2 + 4 H2O + 6 H+ = 3 Mg+2 + 4 H4SiO4 # phreeqc.dat
 	-log_k	21.399
 	-delta_h -46.352 kcal
-	-Vm 140
+	-Vm	140
 Thenardite
 	Na2SO4 = 2 Na+ + SO4-2
 	-analytical_expression  57.185  8.6024e-2  0  -30.8341  0  -7.6905e-5 # ref. 3
-	-Vm 52.9
+	-Vm	52.9
 Trona
 	Na3H(CO3)2:2H2O =  3 Na+ + H+ + 2CO3-2 + 2H2O
-	log_k	   -11.384
+	log_k	-11.384
 	Vm 106
 Borax
 	Na2(B4O5(OH)4):8H2O + 2 H+  =  4 B(OH)3 + 2 Na+ +  5 H2O
-	log_k	   12.464
+	log_k	12.464
 	Vm 223
 Boric_acid,s
 	B(OH)3  =  B(OH)3
-	log_k	   -0.030
+	log_k	-0.030
 KB5O8:4H2O
 	KB5O8:4H2O + 3H2O + H+ = 5B(OH)3 + K+
-	log_k	   4.671
+	log_k	4.671
 K2B4O7:4H2O
 	K2B4O7:4H2O + H2O + 2H+ = 4B(OH)3 + 2K+
-	log_k	   13.906
+	log_k	13.906
 NaBO2:4H2O
 	NaBO2:4H2O + H+ = B(OH)3 + Na+ + 3H2O
-	log_k	   9.568
+	log_k	9.568
 NaB5O8:5H2O
 	NaB5O8:5H2O + 2H2O + H+ = 5B(OH)3 + Na+
-	log_k	   5.895
+	log_k	5.895
 Teepleite
 	Na2B(OH)4Cl + H+ = B(OH)3 + 2Na+ + Cl- + H2O
-	log_k	   10.840
+	log_k	10.840
 CO2(g)
 	CO2 = CO2
 	log_k	-1.468
@@ -778,7 +783,7 @@ EXCHANGE_MASTER_SPECIES
 	X       X-
 EXCHANGE_SPECIES
 	X- = X-
-	log_k	   0.0
+	log_k	0.0
 
 	Na+ + X- = NaX
 	log_k   0.0
@@ -846,7 +851,7 @@ SURFACE_SPECIES
 	log_k  -8.93   # = -pKa2,int
 
 ###############################################
-#	     CATIONS			 #
+#	CATIONS			#
 ###############################################
 #
 #   Cations from table 10.1 or 10.5
@@ -871,7 +876,7 @@ SURFACE_SPECIES
 	log_k  5.46
 
 	Hfo_wOH + Ba+2 = Hfo_wOBa+ + H+
-	log_k  -7.2		     # table 10.5
+	log_k  -7.2		# table 10.5
 #
 #   Derived constants table 10.5
 #
@@ -880,10 +885,10 @@ SURFACE_SPECIES
 	log_k -4.6
 #   Manganese
 	Hfo_sOH + Mn+2 = Hfo_sOMn+ + H+
-	log_k  -0.4		     # table 10.5
+	log_k  -0.4		# table 10.5
 
 	Hfo_wOH + Mn+2 = Hfo_wOMn+ + H+
-	log_k -3.5		      # table 10.5
+	log_k -3.5		# table 10.5
 # Iron
 #	Hfo_sOH + Fe+2 = Hfo_sOFe+ + H+
 #	log_k   0.7     # LFER using table 10.5
@@ -892,17 +897,17 @@ SURFACE_SPECIES
 #	log_k -2.5      # LFER using table 10.5
 
 # Iron, strong site: Appelo, Van der Weiden, Tournassat & Charlet, subm.
-	 Hfo_sOH + Fe+2 = Hfo_sOFe+ + H+
-	 log_k   -0.95
+	Hfo_sOH + Fe+2 = Hfo_sOFe+ + H+
+	log_k   -0.95
 # Iron, weak site: Liger et al., GCA 63, 2939, re-optimized for D&M
-	 Hfo_wOH + Fe+2 = Hfo_wOFe+ + H+
-	 log_k -2.98
+	Hfo_wOH + Fe+2 = Hfo_wOFe+ + H+
+	log_k -2.98
 
-	 Hfo_wOH + Fe+2 + H2O = Hfo_wOFeOH + 2H+
-	 log_k -11.55
+	Hfo_wOH + Fe+2 + H2O = Hfo_wOFeOH + 2H+
+	log_k -11.55
 
 ###############################################
-#	     ANIONS			  #
+#	ANIONS			#
 ###############################################
 #
 #   Anions from table 10.6
@@ -975,14 +980,14 @@ END
 #    H2O    0.49   0.19   0.19   0.49
 # =============================================================================================
 # The molar volumes of solids are entered with
-#                         -Vm vm cm3/mol
+#                         -Vm	vm cm3/mol
 #    vm is the molar volume, cm3/mol (default), but dm3/mol and m3/mol are permitted.
 # Data for minerals' vm (= MW (g/mol) / rho (g/cm3)) are defined using rho from
 #   Deer, Howie and Zussman, The rock-forming minerals, Longman.
 #                           --------------------
 # Temperature- and pressure-dependent volumina of aqueous species are calculated with a Redlich-
 #   type equation (cf. Redlich and Meyer, Chem. Rev. 64, 221), from parameters entered with
-#                        -Vm a1 a2 a3 a4 W a0 i1 i2 i3 i4
+#                        -Vm	a1 a2 a3 a4 W a0 i1 i2 i3 i4
 # The volume (cm3/mol) is
 #    Vm(T, pb, I) = 41.84 * (a1 * 0.1 + a2 * 100 / (2600 + pb)  + a3 / (T - 228) +
 #                            a4 * 1e4 / (2600 + pb) / (T - 228) - W * QBrn)

From 77038cb61a09de9a21e99d7432a03f169c60843f Mon Sep 17 00:00:00 2001
From: David Parkhurst <dlparkhurst@gmail.com>
Date: Mon, 12 Feb 2024 16:19:13 -0700
Subject: [PATCH 120/384] modified NH3 from Tony's Amm.dat

---
 phreeqc.dat | 1754 ++++++++++++++++++++++++++-------------------------
 1 file changed, 878 insertions(+), 876 deletions(-)

diff --git a/phreeqc.dat b/phreeqc.dat
index 65c1656f..061817a3 100644
--- a/phreeqc.dat
+++ b/phreeqc.dat
@@ -1,1019 +1,1021 @@
+# with Falkenhage, a in ka from change in vm with T, P, I
 # PHREEQC.DAT for calculating temperature and pressure dependence of reactions, and the specific conductance and viscosity of the solution. Based on:
 #   diffusion coefficients and molal volumina of aqueous species, solubility and volume of minerals, and critical temperatures and pressures of gases in Peng-Robinson's EOS.
 # Details are given at the end of this file.
 
 SOLUTION_MASTER_SPECIES
 #
-#element	species	alk	gfw_formula	element_gfw
+#element  species	 alk	gfw_formula	element_gfw
 #
-H		H+	-1.0	H		1.008
-H(0)		H2	0	H
-H(1)		H+	-1.0	0
-E		e-	0	0.0		0
-O		H2O	0	O		16.0
-O(0)		O2	0	O
-O(-2)		H2O	0	0
-Ca		Ca+2	0	Ca		40.08
-Mg		Mg+2	0	Mg		24.312
-Na		Na+	0	Na		22.9898
-K		K+	0	K		39.102
-Fe		Fe+2	0	Fe		55.847
-Fe(+2)		Fe+2	0	Fe
-Fe(+3)		Fe+3	-2.0	Fe
-Mn		Mn+2	0	Mn		54.938
-Mn(+2)		Mn+2	0	Mn
-Mn(+3)		Mn+3	0	Mn
-Al		Al+3	0	Al		26.9815
-Ba		Ba+2	0	Ba		137.34
-Sr		Sr+2	0	Sr		87.62
-Si		H4SiO4	0	SiO2		28.0843
-Cl		Cl-	0	Cl		35.453
-C		CO3-2	2.0	HCO3		12.0111
-C(+4)		CO3-2	2.0	HCO3
-C(-4)		CH4	0	CH4
-Alkalinity	CO3-2	1.0	Ca0.5(CO3)0.5	50.05
-S		SO4-2	0	SO4		32.064
-S(6)		SO4-2	0	SO4
-S(-2)		HS-	1.0	S
-N		NO3-	0	N		14.0067
+H	    H+		-1.0	   H		  1.008
+H(0)	    H2		 0	   H
+H(1)	    H+		-1.0	   H   
+E	     e-		 0	   0		   0
+O	   H2O		 0	   O		  16.0
+O(0)	    O2		 0	   O
+O(-2)	   H2O		 0	   0
+Ca	    Ca+2 	 0	  Ca		 40.08
+Mg	    Mg+2 	 0	  Mg		 24.312
+Na	    Na+		 0	  Na		 22.9898
+K	     K+		 0	  K		 39.102
+Fe	    Fe+2 	 0	  Fe		 55.847
+Fe(+2)	    Fe+2 	 0	  Fe
+Fe(+3)	    Fe+3 	-2.0	  Fe
+Mn	    Mn+2 	 0	  Mn		 54.938
+Mn(+2)	    Mn+2 	 0	  Mn
+Mn(+3)	    Mn+3 	 0	  Mn
+Al	    Al+3 	 0	  Al		 26.9815
+Ba	    Ba+2 	 0	  Ba		 137.34
+Sr	    Sr+2 	 0	  Sr		 87.62
+Si	 H4SiO4		 0	SiO2	 	 28.0843
+Cl	    Cl-		 0	  Cl		 35.453
+C	   CO3-2	 2.0	HCO3		 12.0111
+C(+4)	   CO3-2	 2.0	HCO3
+C(-4)	   CH4		 0	 CH4
+Alkalinity CO3-2	 1.0	Ca0.5(CO3)0.5	  50.05
+S	   SO4-2	 0	 SO4		  32.064
+S(6)	   SO4-2	 0	 SO4
+S(-2)	     HS-	 1.0	   S
+N	    NO3- 	 0	   N		  14.0067
 N(+5)		NO3-	0	N
 N(+3)		NO2-	0	N
-N(0)		N2	0	N
+N(0)	     N2		 0	   N
 N(-3)		NH4+	0	N		14.0067
-#Amm		AmmH+	0	AmmH		17.031
-B		H3BO3	0	B		10.81
-P		PO4-3	2.0	P		30.9738
-F		F-	0	F		18.9984
-Li		Li+	0	Li		6.939
-Br		Br-	0	Br		79.904
-Zn		Zn+2	0	Zn		65.37
-Cd		Cd+2	0	Cd		112.4
-Pb		Pb+2	0	Pb		207.19
-Cu		Cu+2	0	Cu		63.546
-Cu(+2)		Cu+2	0	Cu
-Cu(+1)		Cu+1	0	Cu
+#Amm	   AmmH+	 0	AmmH		  17.031
+B	   H3BO3	 0	   B		  10.81
+P	    PO4-3	 2.0	   P		  30.9738
+F	      F-	 0	   F		  18.9984
+Li	     Li+	 0	  Li		   6.939
+Br	     Br-	 0	  Br		  79.904
+Zn	     Zn+2	 0	  Zn		  65.37
+Cd	     Cd+2	 0	  Cd		 112.4
+Pb	     Pb+2	 0	  Pb		 207.19
+Cu	     Cu+2	 0	  Cu		  63.546
+Cu(+2)	     Cu+2	 0	  Cu
+Cu(+1)	     Cu+1	 0	  Cu
 # redox-uncoupled gases
-Hdg		Hdg	0	Hdg		2.016 # H2 gas
-Oxg		Oxg	0	Oxg		32 # O2 gas
-Mtg		Mtg	0	Mtg		16.032 # CH4 gas
+Hdg	     Hdg	 0	 Hdg		   2.016 # H2 gas
+Oxg	     Oxg	 0	 Oxg		  32 # O2 gas
+Mtg	     Mtg	 0	 Mtg		  16.032 # CH4 gas
 Sg		H2Sg	 0.0	H2Sg		32.064 # H2S gas
-Ntg		Ntg	0	Ntg		28.0134 # N2 gas
+Ntg	     Ntg	 0	 Ntg		  28.0134 # N2 gas
 
 SOLUTION_SPECIES
 H+ = H+
-	-gamma	9.0	0
-	-dw	9.31e-9  1000  0.46  1e-10 # The dw parameters are defined in ref. 3.
-# Dw(TK) = 9.31e-9 * exp(1000 / TK - 1000 / 298.15) * viscos_0_25 / viscos_0_tc
-# Dw(I) = Dw(TK) * exp(-0.46 * DH_A * |z_H+| * I^0.5 / (1 + DH_B * I^0.5 * 1e-10 / (1 + I^0.75)))
+	-gamma  9.0	0
 	-viscosity  9.35e-2  -8.31e-2  2.487e-2  4.49e-4  2.01e-2  1.570 # for viscosity parameters see ref. 4
+	-dw	9.31e-9  742  15.0  1  2.353  24.01 # The dw parameters are defined in ref. 3.
+#		Dw(25 C) dw_T  a    a2  visc   a3
+# Dw(TK) = 9.31e-9 * exp(742 / TK - 742 / 298.15) * viscos_0_25 / viscos_0_tc * (viscos_0_tc / viscos)^2.353
+
+# a = DH ion size, a2 = exponent, visc = viscosity exponent, a3(H+) = 24.01 = new dw calculation from A.D. 2024
+# a3 > 5 or a3 = 0 or not defined ? ka = DH_B * a * (1 + (vm - v0) / 5.2)^a2 * mu^0.5  (a3 = 5.2 = default, can be changed) in Falkenhagen's eqn.
+# a3 = -10 ? ka = DH_B * a * mu^a2 in Falkenhagen's eqn.  (Define a3 = -10), in CO3-2 and HCO3-, SO4-2 + cplxs
+# -5 < a3 < 5 ? ka = DH_B * a2 * mu^0.5 / (1 + mu^a3), Appelo, 2017: Dw(I) = Dw(TK) * exp(-a * DH_A * z * sqrt_mu / (1 + ka))
 e- = e-
 H2O = H2O
+	-dw	2.299e-9  -254
 # H2O + 0.01e- = H2O-0.01; -log_k -9 # aids convergence
-Ca+2 = Ca+2
-	-gamma	5.0	0.1650
-	-dw	0.793e-9  97  3.4  24.6
-	-Vm  -0.3456  -7.252  6.149  -2.479  1.239  5  1.60  -57.1  -6.12e-3  1 # The apparent volume parameters are defined in ref. 1 & 2
-	-viscosity  0.359  -0.158  4.2e-2  1.5e-3  8.04e-3  2.30 # ref. 4, CaCl2 < 6 M
-Mg+2 = Mg+2
-	-gamma	5.5	0.20
-	-dw	0.705e-9  111  2.4  13.7
-	-Vm  -1.410  -8.6  11.13  -2.39  1.332  5.5  1.29  -32.9  -5.86e-3  1
-	-viscosity  0.426  0  0  1.66e-3  4.32e-3  2.461
+Li+ = Li+
+	-gamma  6.0	0 # The apparent volume parameters for Vm are defined in ref. 1 & 2
+	-Vm	-0.419  -0.069  13.16  -2.78  0.416  0  0.296  -12.4  -2.74e-3  1.26 # ref. 2 and Ellis, 1968, J. Chem. Soc. A, 1138
+	-viscosity  0.162  -2.45e-2  3.73e-2  9.7e-4  8.1e-4  2.087 # < 10 M LiCl
+	-dw	1.03e-9  -23  4.063  5.488  3.0
 Na+ = Na+
-	-gamma	4.0	 0.075
-	-gamma	4.08 0.082 # halite solubility
-	-dw	1.33e-9  122  1.52  3.70
-	-Vm   2.28  -4.38  -4.1  -0.586  0.09  4  0.3  52  -3.33e-3  0.566
+	-gamma  4.0	0.075
+	-gamma  4.08 0.082 # halite solubility
+	-Vm	2.28  -4.38  -4.1  -0.586  0.09  4  0.3  52  -3.33e-3  0.566
 # for calculating densities (rho) when I > 3...
 	# -Vm   2.28  -4.38  -4.1  -0.586  0.09  4  0.3  52  -3.33e-3  0.45
 	-viscosity  0.1387  -8.66e-2  1.25e-2  1.45e-2  7.5e-3  1.062
+	-dw	1.33e-9  -121  4.383  -2.798  0.6215
 K+ = K+
-	-gamma	3.5	0.015
-	-dw	1.96e-9  395  2.5  21
-	-Vm  3.322  -1.473  6.534  -2.712  9.06e-2  3.5  0  29.7  0  1
+	-gamma  3.5	0.015
+	-Vm	3.322  -1.473  6.534  -2.712  9.06e-2  3.5  0  29.7  0  1
 	-viscosity  0.116  -0.191  1.52e-2  1.40e-2  2.59e-2  0.9028
-Fe+2 = Fe+2
-	-gamma	6.0	0
-	-dw	 0.719e-9
-	-Vm  -0.3255  -9.687  1.536  -2.379  0.3033  6  -4.21e-2  39.7  0  1
-Mn+2 = Mn+2
-	-gamma	6.0	0
-	-dw	 0.688e-9
-	-Vm  -1.10  -8.03  4.08  -2.45  1.4  6  8.07  0  -1.51e-2  0.118
-Al+3 = Al+3
-	-gamma	9.0	0
-	-dw	 0.559e-9
-	-Vm   -2.28  -17.1  10.9  -2.07  2.87  9  0  0  5.5e-3  1 # ref. 2 and Barta and Hepler, 1986, Can. J.C. 64, 353.
+	-dw	1.96e-9  252  3.054  1.729  0.4706
+Mg+2 = Mg+2
+	-gamma  5.5	0.20
+	-Vm	-1.410  -8.6  11.13  -2.39  1.332  5.5  1.29  -32.9  -5.86e-3  1
+	-viscosity  0.426  0  0  1.66e-3  4.32e-3  2.461
+	-dw	0.705e-9  35  11.92  -2.922  0.9631
+Ca+2 = Ca+2
+	-gamma  5.0	0.1650
+	-Vm	-0.3456  -7.252  6.149  -2.479  1.239  5  1.60  -57.1  -6.12e-3  1
+	-viscosity  0.359  -0.158  4.2e-2  1.5e-3  8.04e-3  2.30 # ref. 4, CaCl2 < 6 M
+	-dw	0.792e-9  -198  11.80  -2.745  0.9735
+Sr+2 = Sr+2
+	-gamma  5.260   0.121
+	-Vm	-1.57e-2  -10.15  10.18  -2.36  0.860  5.26  0.859  -27.0  -4.1e-3  1.97
+	-viscosity  0.472  -0.252  5.51e-3  3.67e-3  0  1.876
+	-dw	0.794e-9  66  25  -2.336  3.0
 Ba+2 = Ba+2
 	-gamma  5.0  0
-	-gamma	4.0  0.153 # Barite solubility
-	-dw 0.848e-9  100
-	-Vm  2.063  -10.06  1.9534  -2.36  0.4218  5  1.58  -12.03  -8.35e-3  1
+	-gamma  4.0  0.153 # Barite solubility
+	-Vm	2.063  -10.06  1.9534  -2.36  0.4218  5  1.58  -12.03  -8.35e-3  1
 	-viscosity  0.338  -0.227  1.39e-2  3.07e-2  0  0.768
-Sr+2 = Sr+2
-	-gamma	5.260	0.121
-	-dw	 0.794e-9  161
-	-Vm  -1.57e-2  -10.15  10.18  -2.36  0.860  5.26  0.859  -27.0  -4.1e-3  1.97
-	-viscosity  0.472  -0.252  5.51e-3  3.67e-3  0  1.876
+	-dw	0.848e-9  -47  22.67  -2.543  3.0
+Fe+2 = Fe+2
+	-gamma  6.0	0
+	-Vm	-0.3255  -9.687  1.536  -2.379  0.3033  6  -4.21e-2  39.7  0  1
+	-dw	0.719e-9
+Mn+2 = Mn+2
+	-gamma  6.0	0
+	-Vm	-1.10  -8.03  4.08  -2.45  1.4  6  8.07  0  -1.51e-2  0.118
+	-dw	0.688e-9
+Al+3 = Al+3
+	-gamma  9.0	0
+	-Vm	-2.28  -17.1  10.9  -2.07  2.87  9  0  0  5.5e-3  1 # ref. 2 and Barta and Hepler, 1986, Can. J.C. 64, 353.
+	-dw	0.559e-9
 H4SiO4 = H4SiO4
-	-dw	 1.10e-9
-	-Vm  10.5  1.7  20  -2.7  0.1291 # supcrt + 2*H2O in a1
+	-Vm	10.5  1.7  20  -2.7  0.1291 # supcrt + 2*H2O in a1
+	-dw	1.10e-9
 Cl- = Cl-
-	-gamma	3.5	  0.015
-	-gamma	3.63  0.017 # cf. pitzer.dat
-	-dw	2.03e-9  194  1.6  6.9
-	-Vm  4.465  4.801  4.325  -2.847  1.748  0  -0.331  20.16  0  1
+	-gamma  3.5	0.015
+	-gamma  3.63  0.017 # cf. pitzer.dat
+	-Vm	4.465  4.801  4.325  -2.847  1.748  0  -0.331  20.16  0  1
 	-viscosity   0  0  0  0  0  0  1 # the reference solute
+	-dw	2.033e-9  164  3.214  0.6814  0.7554
 CO3-2 = CO3-2
-	-gamma	5.4	0
-        -dw	0.955e-9  28.9  14.3  98.1
-	-Vm  8.69  -10.2  -20.31  -0.131  4.65  0  3.75  0  -4.04e-2  0.678
-	-viscosity  0  0.301  4.12e-2  1.44e-3  1.41e-2  1.364  -2.00
+	-gamma  5.4	0
+	-Vm	5.65  -0.413  4.32e-2  -5.68  5.56  0  -0.97  150  -7.3e-3  0.866
+	-viscosity -0.307  0.461  6.91e-3  2.6e-4  -2.02e-2  1.666  -2.215
+	-dw	0.955e-9  -21  4.372  0.4288  0.7542  -10
 SO4-2 = SO4-2
-	-gamma	5.0	-0.04
-	-dw	1.07e-9  187  2.64  22.6
-        -Vm  9.379  3.26  0  -7.13  4.30  0  0  0  -3.73e-2  0 # with analytical_expressions for log K of NaSO4-, KSO4- & MgSO4, 0 - 200 oC
-	-viscosity  -1.83  1.907  4.8e-4  1.7e-3  -1.60e-2  4.40  -0.143
+	-gamma  5.0	-0.04
+	-Vm	-7.77  43.17  141.1  -42.45  3.794  1.40e-2  0  100.9  -5.713e-2  1.011e-4 # with analytical_expressions for log K of NaSO4-, KSO4- & MgSO4, 0 - 200 oC
+	-viscosity  -0.7887  0.813  1.86e-3   1.27e-3   -1.38e-2  4.668  -9.86e-2
+	-dw	1.07e-9  -3  35  0.3063  1e-9  -10
 NO3- = NO3-
-	-gamma	3.0	0
-	-dw	1.9e-9  184  1.85  3.85
-	-Vm  6.32  6.78  0  -3.06  0.346  0  0.93  0  -0.012  1
+	-gamma  3.0	0
+	-Vm	6.32  6.78  0  -3.06  0.346  0  0.93  0  -0.012  1
 	-viscosity  8.37e-2  -0.458  1.54e-2  0.340  1.79e-2  5.02e-2  0.7381
+	-dw	1.90e-9  150  1.281  0.3876  1e-9  -10
 #AmmH+ = AmmH+
-#	-gamma	2.5	0
-#	-dw	1.98e-9  312  0.95  4.53
+#	-gamma  2.5	0
 #	-Vm  4.837  2.345  5.522  -2.88 1.096  3  -1.456  75.0  7.17e-3  1
 #	-viscosity  9.9e-2  -0.159  1.36e-2  6.51e-3  3.21e-2  0.972
+#	-dw	1.98e-9  -81  6.274  -4.118  -0.270
 H3BO3 = H3BO3
+	-Vm 7.0643  8.8547  3.5844  -3.1451  -0.20  # supcrt
 	-dw	1.1e-9
-	-Vm 7.0643  8.8547  3.5844  -3.1451 -.2000  # supcrt
 PO4-3 = PO4-3
-	-gamma	4.0	0
-	-dw	 0.612e-9
-	-Vm   1.24  -9.07  9.31  -2.4  5.61  0  0  0  -1.41e-2  1
+	-gamma  4.0	0
+	-Vm	1.24  -9.07  9.31  -2.4  5.61  0  0  0  -1.41e-2  1
+	-dw	0.612e-9
 F- = F-
-	-gamma	3.5	0
-	-dw	 1.46e-9  10
-	-Vm   0.928  1.36  6.27  -2.84  1.84  0  0  -0.318  0  1
-Li+ = Li+
-	-gamma	6.0	0
-	-dw	 1.03e-9  80
-	-Vm  -0.419  -0.069  13.16  -2.78  0.416  0  0.296  -12.4  -2.74e-3  1.26 # ref. 2 and Ellis, 1968, J. Chem. Soc. A, 1138
-	-viscosity  0.162  -2.45e-2  3.73e-2  9.7e-4  8.1e-4  2.087
+	-gamma  3.5	0
+	-Vm	0.928  1.36  6.27  -2.84  1.84  0  0  -0.318  0  1
+	-viscosity  0  2.85e-2  1.35e-2  6.11e-2  4.38e-3  1.384  0.586
+	-dw	1.46e-9  11  4.659  -0.176  1e-9
 Br- = Br-
-	-gamma	3.0	0
-	-dw	 2.01e-9  258
-	-Vm   6.72  2.85  4.21  -3.14  1.38  0  -9.56e-2  7.08  -1.56e-3  1
+	-gamma  3.0	0
+	-Vm	6.72  2.85  4.21  -3.14  1.38  0  -9.56e-2  7.08  -1.56e-3  1
 	-viscosity  -1.15e-2  -5.75e-2  5.72e-2  1.46e-2  0.116  0.9295  0.820
+	-dw	2.01e-9  121  5.939  -2.588  1e-9
 Zn+2 = Zn+2
-	-gamma	5.0	0
-	-dw	 0.715e-9
-	-Vm  -1.96  -10.4  14.3  -2.35  1.46  5  -1.43  24  1.67e-2  1.11
+	-gamma  5.0	0
+	-Vm	-1.96  -10.4  14.3  -2.35  1.46  5  -1.43  24  1.67e-2  1.11
+	-dw	0.715e-9
 Cd+2 = Cd+2
-	-dw	 0.717e-9
-	-Vm   1.63  -10.7  1.01  -2.34  1.47  5  0  0  0  1
+	-Vm	1.63  -10.7  1.01  -2.34  1.47  5  0  0  0  1
+	-dw	0.717e-9
 Pb+2 = Pb+2
-	-dw	 0.945e-9
-	-Vm  -.0051  -7.7939  8.8134  -2.4568  1.0788 4.5 # supcrt
+	-Vm	-0.0051  -7.7939  8.8134  -2.4568  1.0788 4.5 # supcrt
+	-dw	0.945e-9
 Cu+2 = Cu+2
-	-gamma	6.0	0
-	-dw	 0.733e-9
-	-Vm   -1.13  -10.5  7.29  -2.35  1.61  6  9.78e-2  0  3.42e-3  1
+	-gamma  6.0	0
+	-Vm	-1.13  -10.5  7.29  -2.35  1.61  6  9.78e-2  0  3.42e-3  1
+	-dw	0.733e-9
 # redox-uncoupled gases
 Hdg = Hdg # H2
-	-dw	 5.13e-9
-	-Vm 6.52  0.78  0.12 # supcrt
+	-Vm	6.52  0.78  0.12 # supcrt
+	-dw	5.13e-9
 Oxg = Oxg # O2
-	-dw	 2.35e-9
-	-Vm  5.7889  6.3536  3.2528  -3.0417  -0.3943 # supcrt
+	-Vm	5.7889  6.3536  3.2528  -3.0417  -0.3943 # supcrt
+	-dw	2.35e-9
 Mtg = Mtg # CH4
-	-dw   1.85e-9
-	-Vm   9.01  -1.11  0  -1.85  -1.50 # Hnedkovsky et al., 1996, JCT 28, 125
+	-Vm	9.01  -1.11  0  -1.85  -1.50 # Hnedkovsky et al., 1996, JCT 28, 125
+	-dw	1.85e-9
 Ntg = Ntg # N2
-	-dw	 1.96e-9  -90 # Cadogan et al. 2014, JCED 59, 519
 	-Vm 7 # Pray et al., 1952, IEC 44. 1146
+	-dw	1.96e-9  -90 # Cadogan et al. 2014, JCED 59, 519
 H2Sg = H2Sg # H2S
-	-dw	 2.1e-9
-        -Vm  1.39  28.3  0  -7.22  -0.59 # Hnedkovsky et al., 1996, JCT 28, 125
+	-Vm	1.39  28.3  0  -7.22  -0.59 # Hnedkovsky et al., 1996, JCT 28, 125
+	-dw	2.1e-9
 # aqueous species
 H2O = OH- + H+
 	-analytic  293.29227  0.1360833  -10576.913  -123.73158  0  -6.996455e-5
-	-gamma	3.5	0
-	-dw	 5.27e-9  548  0.52  1e-10
-	-Vm  -9.66  28.5  80.0 -22.9 1.89 0 1.09 0 0 1
+	-gamma  3.5	0
+	-Vm	-9.66  28.5  80.0 -22.9 1.89 0 1.09 0 0 1
 	-viscosity  -1.02e-1  0.189  9.4e-3  -4e-5  0  3.281  -2.053 # < 5 M Li,Na,KOH
+	-dw	5.27e-9  470  1.837  0.4096  0.3330
 2 H2O = O2 + 4 H+ + 4 e-
-	-log_k	-86.08
+	-log_k  -86.08
 	-delta_h 134.79 kcal
-	-dw	 2.35e-9
-	-Vm  5.7889  6.3536  3.2528  -3.0417  -0.3943 # supcrt
+	-Vm	5.7889  6.3536  3.2528  -3.0417  -0.3943 # supcrt
+	-dw	2.35e-9
 2 H+ + 2 e- = H2
-	-log_k	-3.15
+	-log_k  -3.15
 	-delta_h -1.759 kcal
-	-dw	 5.13e-9
-	-Vm 6.52  0.78  0.12 # supcrt
+	-Vm	6.52  0.78  0.12 # supcrt
+	-dw	5.13e-9
 H+ + Cl- = HCl
 	-log_k  -0.5
 	-analytical_expression  0.334  -2.684e-3  1.015 # from Pitzer.dat, up to 15 M HCl, 0 - 50�C
 	-gamma  0  0.4256
 	-viscosity  0.921  -0.765  8.32e-3  8.25e-4  2.53e-3 4.223
 CO3-2 + H+ = HCO3-
-	-log_k	10.329
-	-delta_h -3.561	kcal
+	-log_k  10.329; -delta_h  -3.561 kcal
 	-analytic  107.8871  0.03252849  -5151.79  -38.92561  563713.9
-	-gamma	5.4      0
-	-dw	1.18e-9  -182  0.351  -4.94
-	-Vm  9.03  -7.03e-2  -13.38  0  2.05  0  0  128  0  0.8242
-	-viscosity  0  0.117  -2.91e-2  0  0  0  0.896
+	-gamma  5.4	0
+	-Vm	6.64  4.47  7.27  -4.78  1.51  0  -2.91  202  3.33e-2  0.895
+	-viscosity  -1  1.059  -1.32e-2  8.98e-2  3.10e-2  -0.974  0.986
+	-dw	1.18e-9  -133  3.421  0.2629  1e-9  -10
+	# -dw	1.18e-9  -216  3.397  -9.20e-2  -0.5492  -10
 CO3-2 + 2 H+ = CO2 + H2O
-	-log_k	16.681
-	-delta_h -5.738	kcal
-	-analytic	464.1965	0.09344813	-26986.16	-165.75951	2248628.9
-	-dw	 1.92e-9  -120 # TK dependence from Cadogan et al. 2014, , JCED 59, 519
-	-Vm   7.29  0.92  2.07  -1.23  -1.60 # McBride et al. 2015, JCED 60, 171
-	-gamma 0 0.066 # Rumpf et al. 1994, J. Sol. Chem. 23, 431
+	-log_k  16.681
+	-delta_h -5.738 kcal
+	-analytic  464.1965  0.09344813  -26986.16  -165.75951  2248628.9
+	-Vm	7.29  0.92  2.07  -1.23  -1.60 # McBride et al. 2015, JCED 60, 171
+	-gamma  0 0.066 # Rumpf et al. 1994, J. Sol. Chem. 23, 431
+	-dw	1.92e-9  -120 # TK dependence from Cadogan et al. 2014, , JCED 59, 519
 2CO2 = (CO2)2 # activity correction for CO2 solubility at high P, T
-	-log_k -1.8
+	-log_k  -1.8
 	-analytical_expression  8.68  -0.0103  -2190
-	-dw	 1.92e-9  -120 # TK dependence from Cadogan et al. 2014, , JCED 59, 519
-	-Vm   14.58  1.84  4.14  -2.46  -3.20
+	-Vm	14.58  1.84  4.14  -2.46  -3.20
+	-dw	1.92e-9  -120 # TK dependence from Cadogan et al. 2014, , JCED 59, 519
 CO3-2 + 10 H+ + 8 e- = CH4 + 3 H2O
-	-log_k	41.071
+	-log_k  41.071
 	-delta_h -61.039 kcal
-	-dw   1.85e-9
-	-Vm   9.01  -1.11  0  -1.85  -1.50 # Hnedkovsky et al., 1996, JCT 28, 125
+	-Vm	.01  -1.11  0  -1.85  -1.50 # Hnedkovsky et al., 1996, JCT 28, 125
+	-dw	1.85e-9
 SO4-2 + H+ = HSO4-
-	-log_k	1.988
-	-delta_h 3.85	kcal
-	-analytic	-56.889	0.006473	2307.9	19.8858
-	-dw	 1.33e-9
-	-Vm 8.2 9.2590  2.1108  -3.1618 1.1748  0 -0.3 15 0 1
+	-log_k  1.988; -delta_h 3.85    kcal
+	-analytic  -56.889  0.006473  2307.9  19.8858
+	-Vm	8.2  9.2590  2.1108  -3.1618  1.1748  0  -0.3  15  0  1
+	-dw	1.2e-9  1027  25  1.681  1e-9  -10 # a (=25) * mu^1.681
 HS- = S-2 + H+
-	-log_k	-12.918
-	-delta_h 12.1	kcal
-	-gamma	5.0	0
-	-dw	 0.731e-9
+	-log_k  -12.918
+	-delta_h 12.1   kcal
+	-gamma  5.0	0
+	-dw	0.731e-9
 SO4-2 + 9 H+ + 8 e- = HS- + 4 H2O
-	-log_k	33.65
+	-log_k  33.65
 	-delta_h -60.140 kcal
-	-gamma	3.5	0
-	-dw	 1.73e-9
-	-Vm  5.0119  4.9799  3.4765  -2.9849  1.4410 # supcrt
+	-gamma  3.5	0
+	-Vm	5.0119  4.9799  3.4765  -2.9849  1.4410 # supcrt
+	-dw	1.73e-9
 HS- + H+ = H2S
-	-log_k	6.994
-	-delta_h -5.30	kcal
+	-log_k  6.994; -delta_h  -5.30 kcal
 	-analytical  -11.17  0.02386  3279.0
-	-dw	 2.1e-9
-        -Vm  1.39  28.3  0  -7.22  -0.59 # Hnedkovsky et al., 1996, JCT 28, 125
+	-Vm	1.39  28.3  0  -7.22  -0.59 # Hnedkovsky et al., 1996, JCT 28, 125
+	-dw	2.1e-9
 2H2S = (H2S)2 # activity correction for H2S solubility at high P, T
 	-analytical_expression   10.227  -0.01384  -2200
-	-dw	 2.1e-9
-	-Vm   36.41  -71.95  0  0  2.58
+	-Vm	36.41  -71.95  0  0  2.58
+	-dw	2.1e-9
 H2Sg = HSg- + H+
-	-log_k	-6.994
-	-delta_h 5.30	kcal
+	-log_k  -6.994; -delta_h  5.30 kcal
 	-analytical_expression  11.17  -0.02386  -3279.0
-	-gamma 3.5	0
-	-dw	 1.73e-9
-	-Vm  5.0119  4.9799  3.4765  -2.9849  1.4410 # supcrt
+	-gamma  3.5	0
+	-Vm	5.0119  4.9799  3.4765  -2.9849  1.4410 # supcrt
+	-dw	1.73e-9
 2H2Sg = (H2Sg)2 # activity correction for H2S solubility at high P, T
 	-analytical_expression   10.227  -0.01384  -2200
-	-dw	 2.1e-9
-	-Vm   36.41  -71.95  0  0  2.58
+	-Vm	36.41  -71.95  0  0  2.58
+	-dw	2.1e-9
 NO3- + 2 H+ + 2 e- = NO2- + H2O
-	-log_k	28.570
+	-log_k  28.570
 	-delta_h -43.760 kcal
-	-gamma	3.0	0
-	-dw	 1.91e-9
-	-Vm  5.5864  5.8590  3.4472  -3.0212  1.1847 # supcrt
+	-gamma  3.0	0
+	-Vm	5.5864  5.8590  3.4472  -3.0212  1.1847 # supcrt
+	-dw	1.91e-9
 2 NO3- + 12 H+ + 10 e- = N2 + 6 H2O
-	-log_k	207.08
-	-delta_h -312.130	kcal
-	-dw	 1.96e-9  -90 # Cadogan et al. 2014, JCED 59, 519	
-	-Vm 7 # Pray et al., 1952, IEC 44. 1146
+	-log_k  207.08
+	-delta_h -312.130 kcal
+	-Vm	7 # Pray et al., 1952, IEC 44. 1146
+	-dw	1.96e-9  -90 # Cadogan et al. 2014, JCED 59, 519
 #AmmH+ = Amm + H+
 NO3- + 10 H+ + 8 e- = NH4+ + 3 H2O
 	-log_k	119.077
 	-delta_h -187.055	kcal	
-	-gamma	2.5	0
-	-dw	1.98e-9  312  0.95  4.53
+	-gamma  2.5	0
 	-Vm  4.837  2.345  5.522  -2.88 1.096  3  -1.456  75.0  7.17e-3  1
 	-viscosity  9.9e-2  -0.159  1.36e-2  6.51e-3  3.21e-2  0.972
-
+	-dw	1.98e-9  -81  6.274  -4.118  -0.270
 NH4+ = NH3 + H+
-	-log_k	-9.252
-	-delta_h 12.48	kcal
+	-log_k  -9.252
+	-delta_h 12.48  kcal
 	-analytic  0.6322  -0.001225  -2835.76
-	-dw	 2.28e-9
-	-Vm   6.69  2.8  3.58  -2.88  1.43
+	-Vm	6.69  2.8  3.58  -2.88  1.43
 	-viscosity  0.08  0  0  7.82e-3  -0.134  -0.986
+	-dw	2.28e-9
 #NO3- + 10 H+ + 8 e- = AmmH+ + 3 H2O
-#	-log_k	119.077
-#	-delta_h -187.055	kcal
-#	-gamma	2.5	0
-#	-Vm  4.837  2.345  5.522  -2.88 1.096  3  -1.456  75.0  7.17e-3  1
+#	  -log_k  119.077
+#	  -delta_h -187.055	  kcal
+#	  -gamma  2.5	0
+#	  -Vm	4.837  2.345  5.522  -2.88 1.096  3  -1.456  75.0  7.17e-3  1
 #AmmH+ + SO4-2 = AmmHSO4-
 NH4+ + SO4-2 = NH4SO4-
-        -log_k  1.11;  -delta_h  13.2 kcal
-        -gamma  5  -0.163
-        -Vm  13.56  0  -31.15  0  0  0  11.20  0  -0.1287  1
-        -dw  1.1e-9  400  1.85  200
-        -viscosity  0.262  0  0  9.49e-2  3.81e-2  0.438  0.507
+	-gamma	6.0  -0.27
+	-log_k	1.27; 	-delta_h  4.9 kcal
+	-Vm	10.45  0  -12.26  0  2.578  0  12.67  0  -2.60e-2  0.3516
+	-viscosity  0.139  0  0  7.95e-3  2.73e-2  1.38  0.127
+	-dw	1.35e-9  500  25  3  1e-9  -10
 H3BO3 = H2BO3- + H+
-	-log_k	-9.24
-	-delta_h 3.224	kcal
+	-log_k  -9.24
+	-delta_h 3.224  kcal
 H3BO3 + F- = BF(OH)3-
-	-log_k	-0.4
-	-delta_h 1.850	kcal
+	-log_k  -0.4
+	-delta_h 1.850  kcal
 H3BO3 + 2 F- + H+ = BF2(OH)2- + H2O
-	-log_k	7.63
-	-delta_h 1.618	kcal
+	-log_k  7.63
+	-delta_h 1.618  kcal
 H3BO3 + 2 H+ + 3 F- = BF3OH- + 2 H2O
-	-log_k	13.67
-	-delta_h -1.614	kcal
+	-log_k  13.67
+	-delta_h -1.614 kcal
 H3BO3 + 3 H+ + 4 F- = BF4- + 3 H2O
-	-log_k	20.28
-	-delta_h -1.846	kcal
+	-log_k  20.28
+	-delta_h -1.846 kcal
 PO4-3 + H+ = HPO4-2
-	-log_k	12.346
-	-delta_h -3.530	kcal
-	-gamma	5.0	0
+	-log_k  12.346
+	-delta_h -3.530 kcal
+	-gamma  5.0	0
 	-dw	0.69e-9
-	-Vm   3.52  1.09  8.39  -2.82  3.34  0  0  0  0  1
+	-Vm	3.52  1.09  8.39  -2.82  3.34  0  0  0  0  1
 PO4-3 + 2 H+ = H2PO4-
-	-log_k	19.553
-	-delta_h -4.520	kcal
-	-gamma	5.4	0
-	-dw	 0.846e-9
-	-Vm   5.58  8.06  12.2  -3.11  1.3  0  0  0  1.62e-2  1
+	-log_k  19.553
+	-delta_h -4.520 kcal
+	-gamma  5.4	0
+	-Vm	5.58  8.06  12.2  -3.11  1.3  0  0  0  1.62e-2  1
+	-dw	0.846e-9
 PO4-3 + 3H+ = H3PO4
-	log_k	21.721 # log_k and delta_h from minteq.v4.dat, NIST46.3
-	delta_h	-10.1	kJ
-	-Vm   7.47  12.4  6.29  -3.29  0
+	log_k   21.721 # log_k and delta_h from minteq.v4.dat, NIST46.3
+	delta_h -10.1   kJ
+	-Vm	7.47  12.4  6.29  -3.29  0
 H+ + F- = HF
-	-log_k	3.18
-	-delta_h 3.18	kcal
-	-analytic	-2.033	0.012645	429.01
-	-Vm  3.4753  .7042  5.4732  -2.8081  -.0007 # supcrt
+	-log_k  3.18
+	-delta_h 3.18   kcal
+	-analytic  -2.033  0.012645  429.01
+	-Vm	3.4753  .7042  5.4732  -2.8081  -.0007 # supcrt
 H+ + 2 F- = HF2-
-	-log_k	3.76
-	-delta_h 4.550	kcal
-	-Vm  5.2263  4.9797  3.7928  -2.9849  1.2934 # supcrt
+	-log_k  3.76
+	-delta_h 4.550  kcal
+	-Vm	5.2263  4.9797  3.7928  -2.9849  1.2934 # supcrt
 Ca+2 + H2O = CaOH+ + H+
-	-log_k	-12.78
+	-log_k  -12.78
 Ca+2 + CO3-2 = CaCO3
-	-log_k	3.224
-	-delta_h 3.545	kcal
-	-analytic	-1228.732	-0.299440	35512.75	485.818
-	-dw 4.46e-10	# complexes: calc'd with the Pikal formula
-	-Vm  -.2430  -8.3748  9.0417  -2.4328  -.0300 # supcrt
+	-log_k  3.224; -delta_h  3.545 kcal
+	-analytic  -1228.732  -0.299440  35512.75  485.818
+	-dw 4.46e-10    # complexes: calc'd with the Pikal formula
+	-Vm	-.2430  -8.3748  9.0417  -2.4328  -.0300 # supcrt
 Ca+2 + CO3-2 + H+ = CaHCO3+
-	-log_k	11.435
-	-delta_h -0.871	kcal
-	-analytic	1317.0071	0.34546894	-39916.84	-517.70761	563713.9
-	-gamma	6.0	0
-	-dw 5.06e-10
-	-Vm  3.1911  .0104  5.7459  -2.7794  .3084 5.4 # supcrt
+	-log_k  11.435; -delta_h -0.871 kcal
+	-analytic  1317.0071  0.34546894  -39916.84  -517.70761  563713.9
+	-gamma  6.0	0
+	-Vm	3.1911  .0104  5.7459  -2.7794  .3084 5.4 # supcrt
+	-dw	5.06e-10
 Ca+2 + SO4-2 = CaSO4
-	-log_k	2.25
-	-delta_h 1.325	kcal
+	-log_k  2.25
+	-delta_h 1.325  kcal
 	-dw 4.71e-10
-	-Vm  2.7910  -.9666  6.1300  -2.7390  -.0010 # supcrt
+	-Vm	2.7910  -.9666  6.1300  -2.7390  -.0010 # supcrt
 Ca+2 + HSO4- = CaHSO4+
-	-log_k	  1.08
+	-log_k  1.08
 Ca+2 + PO4-3 = CaPO4-
-	-log_k	6.459
-	-delta_h 3.10	kcal
-	-gamma  5.4  0.0 
+	-log_k  6.459
+	-delta_h 3.10   kcal
+	-gamma  5.4  0.0
 Ca+2 + HPO4-2 = CaHPO4
-	-log_k	2.739
+	-log_k  2.739
 	-delta_h 3.3 kcal
 Ca+2 + H2PO4- = CaH2PO4+
-	-log_k	1.408
+	-log_k  1.408
 	-delta_h 3.4 kcal
-	-gamma  5.4  0.0 
+	-gamma  5.4  0.0
 # Ca+2 + F- = CaF+
 	# -log_k	0.94
 	# -delta_h 4.120	kcal
-	# -gamma  5.5  0.0 
-	# -Vm  .9846  -5.3773  7.8635  -2.5567  .6911 5.5 # supcrt
+	# -gamma	5.5  0.0
+	# -Vm   .9846  -5.3773  7.8635  -2.5567  .6911 5.5 # supcrt
 Mg+2 + H2O = MgOH+ + H+
-	-log_k	-11.44
+	-log_k  -11.44
 	-delta_h 15.952 kcal
-	-gamma	6.5	0
+	-gamma  6.5	0
 Mg+2 + CO3-2 = MgCO3
-	-log_k	2.98
-	-delta_h 2.713	kcal
-	-analytic	0.9910	0.00667
-	-dw 4.21e-10
-	-Vm  -.5837  -9.2067  9.3687  -2.3984  -.0300 # supcrt
+	-log_k  2.98
+	-delta_h 2.713  kcal
+	-analytic  0.9910  0.00667
+	-Vm	-0.5837  -9.2067  9.3687  -2.3984  -.0300 # supcrt
+	-dw	4.21e-10
 Mg+2 + H+ + CO3-2 = MgHCO3+
-	-log_k	11.399
+	-log_k  11.399
 	-delta_h -2.771 kcal
-	-analytic	48.6721	0.03252849	-2614.335	-18.00263	563713.9
-	-gamma	4.0	0
-	-dw 4.78e-10
-	-Vm  2.7171  -1.1469  6.2008  -2.7316  .5985 4 # supcrt
+	-analytic  48.6721  0.03252849  -2614.335  -18.00263  563713.9
+	-gamma  4.0	0
+	-Vm	2.7171  -1.1469  6.2008  -2.7316  .5985 4 # supcrt
+	-dw	4.78e-10
 Mg+2 + SO4-2 = MgSO4
-        -log_k  2.42; -delta_h  19.0 kJ
-        -analytical_expression  0  9.64e-3  -136 # mean salt gamma from Pitzer.dat and epsomite/hexahydrite/kieserite solubilities, 0 - 200 oC
-        -gamma  0  0.20
-        -Vm  13.18  -25.67  -21.23  0  0.800  0  0  0  0  0
-        -dw 4.45e-10
-        -viscosity  -0.590  0.768  -3.8e-4  0.283  1.1e-3  1.09  0
+	-gamma	0  0.20
+	-log_k	2.42; -delta_h  19.0 kJ
+	-analytical_expression  0  9.64e-3  -136 # mean salt gamma from Pitzer.dat and epsomite/hexahydrite/kieserite solubilities, 0 - 200 oC
+	-Vm	14.19  -24.43  -30.57  0  1.194  0  0  0  0  0
+	-viscosity  -0.5787  0.8305  0  0.2147  -1.06e-4  1.202  0
+	-dw	4.45e-10
 SO4-2 + MgSO4 = Mg(SO4)2-2
-        -log_k  0.52; -delta_h  -13.6 kJ
-        -analytical_expression  0  -1.51e-3  0  0  8.604e4 # mean salt gamma from Pitzer.dat and epsomite/hexahydrite/kieserite solubilities, 0 - 200 oC
-        -gamma  7  0.047
-        -Vm  12.725  -28.73  0.219  0  -0.264  0  23.44  0  0.213  5.1e-2
-        -Dw   1e-9  -2926  6.10e-2  -5.41
-        -viscosity  -0.162  9.6e-4  -4.65e-2  0.179  1.56e-2  1.66  0
+	-gamma  7  0.047
+	-log_k  0.52; -delta_h  -13.6 kJ
+	-analytical_expression  0  -1.51e-3  0  0  8.604e4 # mean salt gamma from Pitzer.dat and epsomite/hexahydrite/kieserite solubilities, 0 - 200 oC
+	-Vm	27.34  -30  -26.79  0  1.75e-2  0  0.4148  -0.6003  0  0
+	-viscosity  -6.34e-2  5e-4  -5.09e-2  0.1974  1.65e-2  1.568  0
+	-dw	0.69e-9  -661  35  -0.7452  0.4817  -10
 Mg+2 + PO4-3 = MgPO4-
-	-log_k	6.589
-	-delta_h 3.10	kcal
-	-gamma	5.4	0
+	-log_k  6.589
+	-delta_h 3.10   kcal
+	-gamma  5.4	0
 Mg+2 + HPO4-2 = MgHPO4
-	-log_k	2.87
+	-log_k  2.87
 	-delta_h 3.3 kcal
 Mg+2 + H2PO4- = MgH2PO4+
-	-log_k	1.513
+	-log_k  1.513
 	-delta_h 3.4 kcal
-	-gamma	5.4	0
+	-gamma  5.4	0
 Mg+2 + F- = MgF+
-	-log_k	1.82
-	-delta_h 3.20	kcal
-	-gamma	4.5	0
-	-Vm  .6494  -6.1958  8.1852  -2.5229  .9706 4.5 # supcrt
+	-log_k  1.82
+	-delta_h 3.20   kcal
+	-gamma  4.5	0
+	-Vm	.6494  -6.1958  8.1852  -2.5229  .9706 4.5 # supcrt
 Na+ + OH- = NaOH
-	-log_k	-10 # remove this complex
+	-log_k  -10 # remove this complex
 # Na+ + CO3-2 = NaCO3- # the CO3-2 cmplx is not necessary for the SC
 	# -log_k	1.27
 	# -delta_h 8.91 kcal
-	# -dw  1.2e-9  -400  1e-10  1e-10
-	# -Vm  3.812  0.196  20.0  -9.60  3.02  1e-5  2.65  0  2.54e-2  1
+	# -dw   1.2e-9  -400  1e-10  1e-10
+	# -Vm   3.812  0.196  20.0  -9.60  3.02  1e-5  2.65  0  2.54e-2  1
 	# -viscosity  0.104  -1.65  0.169  8.66e-2  2.60e-2  1.76  -0.90
 Na+ + HCO3- = NaHCO3
-	-log_k  -0.18; -delta_h  27 kJ
-        -analytical_expression  0.1  -6.111e-3  -1600  2.794 # optimized with data in Appelo, 2015, Appl. Geochem. 55, 62�71.
-        -gamma  0  0.23
-	-dw  6.73e-10  -400  1e-10  1e-10
-	-Vm  9  -6
-	-viscosity  0  0  0  0.1  3e-2
+	-log_k  -0.18; -delta_h  23 kJ
+	# -analytical_expression  0.1  -6.111e-3  -1600  2.794 # optimized with data in Appelo, 2015, Appl. Geochem. 55, 62�71.
+	-gamma  0  0.23
+	-Vm	11.58  0  0  0  1.894
+	-viscosity  1  -1.035  -4.78e-2  0.274  -6.27e-2  -4.17e-2  1.0
+	-dw	6.73e-10  -400  1e-10  1e-10
 Na+ + SO4-2 = NaSO4-
-        -log_k   0.6; -delta_h -14.4 kJ
-        -analytical_expression  -7.99  1.637e-2  0  0  3.29e5 # mirabilite/thenardite solubilities, 0 - 200 oC
-        -gamma 0 0
-        -Vm   9.993  -8.75  0  -2.95  2.59  0  8.40  0  -1.82e-2  0.672
-        -dw   1.183e-9  438  1e-10  1e-10
-        -viscosity  7.94e-2  6.96e-2  1.51e-2  7.62e-2  2.84e-2  1.74  0.120
+	-gamma 5.5 0
+	-log_k	0.6; -delta_h -14.4 kJ
+	-analytical_expression  255.903  0.10057  0  -1.11138e2  -8.5983e5 # mirabilite/thenardite solubilities, 0 - 200 oC
+	-Vm	1e-5  20.45  0  -3.75  2.433  0  6.106  0  -1.05e-2  0.6604
+	-viscosity  -1.045  1.215  2.32e-4  4.82e-2  2.67e-2  1.634  0
+	-dw  0.85e-9  -100  35  2.643  0.4323  -10
 Na+ + HPO4-2 = NaHPO4-
-	-log_k	0.29
-	-gamma	5.4	0
-	-Vm    5.2  8.1  13  -3  0.9  0  0  1.62e-2  1
+	-log_k  0.29
+	-gamma  5.4	0
+	-Vm	5.2  8.1  13  -3  0.9  0  0  1.62e-2  1
 Na+ + F- = NaF
-	-log_k	-0.24
-	-Vm  2.7483  -1.0708  6.1709  -2.7347  -.030 # supcrt
+	-log_k  -0.24
+	-Vm	2.7483  -1.0708  6.1709  -2.7347  -.030 # supcrt
 K+ + SO4-2 = KSO4-
-        -log_k   0.6; -delta_h -10.4 kJ
-        -analytical_expression  -4.022  8.217e-3  0  0  1.90e5 # arcanite solubility, 0 - 200 oC
-        -gamma  0  8.3e-3
-        -Vm  8.942  -5.05  -15.03  0  3.61  0  25.14  0  -5.06e-2  0.166
-        -dw  5.11e-10  1694  -0.587  -4.43
-        -viscosity  -2.71  3.09  6e-4  -0.629  9.38e-2  0.778  0.975
+	-gamma	5.4  0.19
+	-log_k	0.6; -delta_h -10.4 kJ
+	-analytical_expression  -3.0246  9.986e-3  0  0   1.093e5 # arcanite solubility, 0 - 200 oC
+	-Vm	1e-5  -30  -113.5  21.88  1.5  0  114.0  0  -0.1241  2.281e-2
+	-viscosity  -0.4572  0.7833  7e-4  -1.014  4.60e-3  0.5757  -0.224
+	-dw	0.52e-9  300  35  1.110  0.8  -10
 K+ + HPO4-2 = KHPO4-
-	-log_k	0.29
-	-gamma	5.4	0
-	-Vm   5.4  8.1  19  -3.1  0.7  0  0  0  1.62e-2  1
+	-log_k  0.29
+	-gamma  5.4	0
+	-Vm	5.4  8.1  19  -3.1  0.7  0  0  0  1.62e-2  1
 Fe+2 + H2O = FeOH+ + H+
-	-log_k	-9.5
-	-delta_h 13.20	kcal
-	-gamma	5.0	0
-Fe+2 + 3H2O = Fe(OH)3- + 3H+ 
+	-log_k  -9.5
+	-delta_h 13.20  kcal
+	-gamma  5.0	0
+Fe+2 + 3H2O = Fe(OH)3- + 3H+
 	-log_k -31.0
 	-delta_h 30.3 kcal
 	-gamma  5.0 0
 Fe+2 + Cl- = FeCl+
-	-log_k	0.14
+	-log_k  0.14
 Fe+2 + CO3-2 = FeCO3
-	-log_k	4.38
+	-log_k  4.38
 Fe+2 + HCO3- = FeHCO3+
-	-log_k	2.0
+	-log_k  2.0
 Fe+2 + SO4-2 = FeSO4
-	-log_k	2.25
-	-delta_h 3.230	kcal
-	-Vm   -13  0  123
+	-log_k  2.25
+	-delta_h 3.230  kcal
+	-Vm	-13  0  123
 Fe+2 + HSO4- = FeHSO4+
-	-log_k	1.08
+	-log_k  1.08
 Fe+2 + 2HS- = Fe(HS)2
-	-log_k	8.95
+	-log_k  8.95
 Fe+2 + 3HS- = Fe(HS)3-
-	-log_k	10.987
+	-log_k  10.987
 Fe+2 + HPO4-2 = FeHPO4
-	-log_k	3.6
+	-log_k  3.6
 Fe+2 + H2PO4- = FeH2PO4+
-	-log_k	2.7
-	-gamma	5.4	0
+	-log_k  2.7
+	-gamma  5.4	0
 Fe+2 + F- = FeF+
-	-log_k	1.0
+	-log_k  1.0
 Fe+2 = Fe+3 + e-
-	-log_k	-13.02
-	-delta_h 9.680	kcal
-	-gamma	9.0	0
+	-log_k  -13.02
+	-delta_h 9.680  kcal
+	-gamma  9.0	0
 Fe+3 + H2O = FeOH+2 + H+
-	-log_k	-2.19
-	-delta_h 10.4	kcal
-	-gamma	5.0	0
+	-log_k  -2.19
+	-delta_h 10.4   kcal
+	-gamma  5.0	0
 Fe+3 + 2 H2O = Fe(OH)2+ + 2 H+
-	-log_k	-5.67
-	-delta_h 17.1	kcal
-	-gamma	5.4	0
+	-log_k  -5.67
+	-delta_h 17.1   kcal
+	-gamma  5.4	0
 Fe+3 + 3 H2O = Fe(OH)3 + 3 H+
-	-log_k	-12.56
-	-delta_h 24.8	kcal
+	-log_k  -12.56
+	-delta_h 24.8   kcal
 Fe+3 + 4 H2O = Fe(OH)4- + 4 H+
-	-log_k	-21.6
-	-delta_h 31.9	kcal
-	-gamma	5.4	0
-Fe+2 + 2H2O = Fe(OH)2 + 2H+ 
+	-log_k  -21.6
+	-delta_h 31.9   kcal
+	-gamma  5.4	0
+Fe+2 + 2H2O = Fe(OH)2 + 2H+
 	-log_k  -20.57
-	-delta_h 28.565 kcal  
+	-delta_h 28.565 kcal
 2 Fe+3 + 2 H2O = Fe2(OH)2+4 + 2 H+
-	-log_k	-2.95
-	-delta_h 13.5	kcal
+	-log_k  -2.95
+	-delta_h 13.5   kcal
 3 Fe+3 + 4 H2O = Fe3(OH)4+5 + 4 H+
-	-log_k	-6.3
-	-delta_h 14.3	kcal
+	-log_k  -6.3
+	-delta_h 14.3   kcal
 Fe+3 + Cl- = FeCl+2
-	-log_k	1.48
-	-delta_h 5.6	kcal
-	-gamma	5.0	0
+	-log_k  1.48
+	-delta_h 5.6    kcal
+	-gamma  5.0	0
 Fe+3 + 2 Cl- = FeCl2+
-	-log_k	2.13
-	-gamma	5.0	0
+	-log_k  2.13
+	-gamma  5.0	0
 Fe+3 + 3 Cl- = FeCl3
-	-log_k	1.13
+	-log_k  1.13
 Fe+3 + SO4-2 = FeSO4+
-	-log_k	4.04
-	-delta_h 3.91	kcal
-	-gamma	5.0	0
+	-log_k  4.04
+	-delta_h 3.91   kcal
+	-gamma  5.0	0
 Fe+3 + HSO4- = FeHSO4+2
-	-log_k	2.48
+	-log_k  2.48
 Fe+3 + 2 SO4-2 = Fe(SO4)2-
-	-log_k	5.38
-	-delta_h 4.60	kcal
+	-log_k  5.38
+	-delta_h 4.60   kcal
 Fe+3 + HPO4-2 = FeHPO4+
-	-log_k	5.43
-	-delta_h 5.76	kcal
-	-gamma	5.0	0
+	-log_k  5.43
+	-delta_h 5.76   kcal
+	-gamma  5.0	0
 Fe+3 + H2PO4- = FeH2PO4+2
-	-log_k	5.43
-	-gamma	5.4	0
+	-log_k  5.43
+	-gamma  5.4	0
 Fe+3 + F- = FeF+2
-	-log_k	6.2
-	-delta_h 2.7	kcal
-	-gamma	5.0	0
+	-log_k  6.2
+	-delta_h 2.7    kcal
+	-gamma  5.0	0
 Fe+3 + 2 F- = FeF2+
-	-log_k	10.8
-	-delta_h 4.8	kcal
-	-gamma	5.0	0
+	-log_k  10.8
+	-delta_h 4.8    kcal
+	-gamma  5.0	0
 Fe+3 + 3 F- = FeF3
-	-log_k	14.0
-	-delta_h 5.4	kcal
+	-log_k  14.0
+	-delta_h 5.4    kcal
 Mn+2 + H2O = MnOH+ + H+
-	-log_k	-10.59
-	-delta_h 14.40	kcal
-	-gamma	5.0	0
-Mn+2 + 3H2O = Mn(OH)3- + 3H+ 
+	-log_k  -10.59
+	-delta_h 14.40  kcal
+	-gamma  5.0	0
+Mn+2 + 3H2O = Mn(OH)3- + 3H+
 	-log_k  -34.8
-	-gamma	5.0	0
+	-gamma  5.0	0
 Mn+2 + Cl- = MnCl+
-	-log_k	0.61
-	-gamma	5.0	0
-	-Vm   7.25  -1.08  -25.8  -2.73  3.99  5  0  0  0  1
+	-log_k  0.61
+	-gamma  5.0	0
+	-Vm	7.25  -1.08  -25.8  -2.73  3.99  5  0  0  0  1
 Mn+2 + 2 Cl- = MnCl2
-	-log_k	0.25
-	-Vm   1e-5  0  144
+	-log_k  0.25
+	-Vm	1e-5  0  144
 Mn+2 + 3 Cl- = MnCl3-
-	-log_k	-0.31
-	-gamma	5.0	0
-	-Vm   11.8  0  0  0  2.4  0  0  0  3.6e-2  1
+	-log_k  -0.31
+	-gamma  5.0	0
+	-Vm	11.8  0  0  0  2.4  0  0  0  3.6e-2  1
 Mn+2 + CO3-2 = MnCO3
-	-log_k	4.9
+	-log_k  4.9
 Mn+2 + HCO3- = MnHCO3+
-	-log_k	1.95
-	-gamma	5.0	0
+	-log_k  1.95
+	-gamma  5.0	0
 Mn+2 + SO4-2 = MnSO4
-	-log_k	2.25
-	-delta_h 3.370	kcal
-	-Vm  -1.31  -1.83  62.3  -2.7
+	-log_k  2.25
+	-delta_h 3.370  kcal
+	-Vm	-1.31  -1.83  62.3  -2.7
 Mn+2 + 2 NO3- = Mn(NO3)2
-	-log_k	0.6
-	-delta_h -0.396	kcal
-	-Vm  6.16  0  29.4  0  0.9
+	-log_k  0.6
+	-delta_h -0.396 kcal
+	-Vm	6.16  0  29.4  0  0.9
 Mn+2 + F- = MnF+
-	-log_k	0.84
-	-gamma	5.0	0
+	-log_k  0.84
+	-gamma  5.0	0
 Mn+2 = Mn+3 + e-
-	-log_k	-25.51
-	-delta_h 25.80	kcal
-	-gamma	9.0	0
+	-log_k  -25.51
+	-delta_h 25.80  kcal
+	-gamma  9.0	0
 Al+3 + H2O = AlOH+2 + H+
-	-log_k	-5.0
-	-delta_h 11.49	kcal
-	-analytic	-38.253	0.0	-656.27	14.327
-	-gamma	5.4	0
-	-Vm   -1.46  -11.4  10.2  -2.31  1.67  5.4  0  0  0  1  # Barta and Hepler, 1986, Can. J. Chem. 64, 353.
+	-log_k  -5.0
+	-delta_h 11.49  kcal
+	-analytic	  -38.253 0.0	-656.27 14.327
+	-gamma  5.4	0
+	-Vm	-1.46  -11.4  10.2  -2.31  1.67  5.4  0  0  0  1  # Barta and Hepler, 1986, Can. J. Chem. 64, 353.
 Al+3 + 2 H2O = Al(OH)2+ + 2 H+
-	-log_k	-10.1
-	-delta_h 26.90	kcal
-	-gamma	5.4	0
-	-analytic	88.50	0.0	-9391.6	-27.121
+	-log_k  -10.1
+	-delta_h 26.90  kcal
+	-gamma  5.4	0
+	-analytic	  88.50   0.0	-9391.6 -27.121
 Al+3 + 3 H2O = Al(OH)3 + 3 H+
-	-log_k	-16.9
-	-delta_h 39.89	kcal
-	-analytic	226.374	0.0	-18247.8	-73.597
+	-log_k  -16.9
+	-delta_h 39.89  kcal
+	-analytic	  226.374 0.0	-18247.8	-73.597
 Al+3 + 4 H2O = Al(OH)4- + 4 H+
-	-log_k	-22.7
-	-delta_h 42.30	kcal
-	-analytic	51.578	0.0	-11168.9	-14.865
-	-gamma	4.5	0
+	-log_k  -22.7
+	-delta_h 42.30  kcal
+	-analytic	  51.578  0.0	-11168.9	-14.865
+	-gamma  4.5	0
 	-dw 1.04e-9 # Mackin & Aller, 1983, GCA 47, 959
 Al+3 + SO4-2 = AlSO4+
-	-log_k	3.5
+	-log_k  3.5
 	-delta_h 2.29 kcal
-	-gamma	4.5	0
+	-gamma  4.5	0
 Al+3 + 2SO4-2 = Al(SO4)2-
-	-log_k	5.0
+	-log_k  5.0
 	-delta_h 3.11 kcal
-	-gamma	4.5	0
+	-gamma  4.5	0
 Al+3 + HSO4- = AlHSO4+2
-	-log_k	0.46
+	-log_k  0.46
 Al+3 + F- = AlF+2
-	-log_k	7.0
-	-delta_h 1.060	kcal
-	-gamma	5.4	0
+	-log_k  7.0
+	-delta_h 1.060  kcal
+	-gamma  5.4	0
 Al+3 + 2 F- = AlF2+
-	-log_k	12.7
-	-delta_h 1.980	kcal
-	-gamma	5.4	0
+	-log_k  12.7
+	-delta_h 1.980  kcal
+	-gamma  5.4	0
 Al+3 + 3 F- = AlF3
-	-log_k	16.8
-	-delta_h 2.160	kcal
+	-log_k  16.8
+	-delta_h 2.160  kcal
 Al+3 + 4 F- = AlF4-
-	-log_k	19.4
-	-delta_h 2.20	kcal
-	-gamma	4.5	0
+	-log_k  19.4
+	-delta_h 2.20   kcal
+	-gamma  4.5	0
 # Al+3 + 5 F- = AlF5-2
-	# log_k	20.6
-	# delta_h 1.840	kcal
+	# log_k 20.6
+	# delta_h 1.840 kcal
 # Al+3 + 6 F- = AlF6-3
-	# log_k	20.6
+	# log_k 20.6
 	# delta_h -1.670	kcal
 H4SiO4 = H3SiO4- + H+
-	-log_k	-9.83
-	-delta_h 6.12	kcal
-	-analytic	-302.3724	-0.050698	15669.69	108.18466	-1119669.0
-	-gamma	4	0
-	-Vm  7.94  1.0881  5.3224  -2.8240  1.4767 # supcrt + H2O in a1
+	-log_k  -9.83
+	-delta_h 6.12   kcal
+	-analytic	  -302.3724	  -0.050698	  15669.69	108.18466	  -1119669.0
+	-gamma  4	  0
+	-Vm	7.94  1.0881  5.3224  -2.8240  1.4767 # supcrt + H2O in a1
 H4SiO4 = H2SiO4-2 + 2 H+
-	-log_k	-23.0
-	-delta_h 17.6	kcal
-	-analytic	-294.0184	-0.072650	11204.49	108.18466	-1119669.0
-	-gamma	5.4	0
+	-log_k  -23.0
+	-delta_h 17.6   kcal
+	-analytic	  -294.0184	  -0.072650	  11204.49	108.18466	  -1119669.0
+	-gamma  5.4	0
 H4SiO4 + 4 H+ + 6 F- = SiF6-2 + 4 H2O
-	-log_k	30.18
+	-log_k  30.18
 	-delta_h -16.260	kcal
-	-gamma	5.0	0
-	-Vm  8.5311  13.0492  .6211  -3.3185  2.7716 # supcrt
+	-gamma  5.0	0
+	-Vm	8.5311  13.0492  .6211  -3.3185  2.7716 # supcrt
 Ba+2 + H2O = BaOH+ + H+
-	-log_k	-13.47
-	-gamma	5.0	0
+	-log_k  -13.47
+	-gamma  5.0	0
 Ba+2 + CO3-2 = BaCO3
-	-log_k	2.71
-	-delta_h 3.55	kcal
-	-analytic	0.113	0.008721
-	-Vm  .2907  -7.0717  8.5295  -2.4867  -.0300 # supcrt
+	-log_k  2.71
+	-delta_h 3.55   kcal
+	-analytic	  0.113   0.008721
+	-Vm	.2907  -7.0717  8.5295  -2.4867  -.0300 # supcrt
 Ba+2 + HCO3- = BaHCO3+
-	-log_k	0.982
+	-log_k  0.982
 	-delta_h 5.56 kcal
-	-analytic	-3.0938	0.013669
+	-analytic	  -3.0938 0.013669
 Ba+2 + SO4-2 = BaSO4
-	-log_k	2.7
+	-log_k  2.7
 Sr+2 + H2O = SrOH+ + H+
-	-log_k	-13.29
-	-gamma	5.0	0
+	-log_k  -13.29
+	-gamma  5.0	0
 Sr+2 + CO3-2 + H+ = SrHCO3+
-	-log_k	11.509
-	-delta_h 2.489	kcal
-	-analytic	104.6391	0.04739549	-5151.79	-38.92561	563713.9
-	-gamma	5.4	0
+	-log_k  11.509
+	-delta_h 2.489  kcal
+	-analytic	  104.6391	0.04739549	 -5151.79	-38.92561	  563713.9
+	-gamma  5.4	0
 Sr+2 + CO3-2 = SrCO3
-	-log_k	2.81
-	-delta_h 5.22	kcal
-	-analytic	-1.019	0.012826
-	-Vm  -.1787  -8.2177  8.9799  -2.4393  -.0300 # supcrt
+	-log_k  2.81
+	-delta_h 5.22   kcal
+	-analytic	  -1.019  0.012826
+	-Vm	-.1787  -8.2177  8.9799  -2.4393  -.0300 # supcrt
 Sr+2 + SO4-2 = SrSO4
-	-log_k	2.29
-	-delta_h 2.08	kcal
-	-Vm  6.7910  -.9666  6.1300  -2.7390  -.0010 # celestite solubility
+	-log_k  2.29
+	-delta_h 2.08   kcal
+	-Vm	6.7910  -.9666  6.1300  -2.7390  -.0010 # celestite solubility
 Li+ + SO4-2 = LiSO4-
-	-log_k	0.64
-	-gamma	5.0	0
+	-log_k  0.64
+	-gamma  5.0	0
 Cu+2 + e- = Cu+
-	-log_k	2.72
-	-delta_h 1.65	kcal
-	-gamma	2.5	0
+	-log_k  2.72
+	-delta_h 1.65   kcal
+	-gamma  2.5	0
 Cu+ + 2Cl- = CuCl2-
-	-log_k	  5.50
+	-log_k  5.50
 	-delta_h -0.42 kcal
 	-gamma  4.0  0
 Cu+ + 3Cl- = CuCl3-2
-	-log_k	  5.70
+	-log_k  5.70
 	-delta_h 0.26 kcal
-	-gamma  5.0  0.0  
-Cu+2 + CO3-2 = CuCO3 
-	-log_k	  6.73
-Cu+2 + 2CO3-2 = Cu(CO3)2-2 
-	-log_k	  9.83
+	-gamma  5.0  0.0
+Cu+2 + CO3-2 = CuCO3
+	-log_k  6.73
+Cu+2 + 2CO3-2 = Cu(CO3)2-2
+	-log_k  9.83
 Cu+2 + HCO3- = CuHCO3+
-	-log_k	  2.7	
-Cu+2 + Cl- = CuCl+ 
-	-log_k	  0.43
+	-log_k  2.7
+Cu+2 + Cl- = CuCl+
+	-log_k  0.43
 	-delta_h 8.65 kcal
 	-gamma  4.0  0
-	-Vm   -4.19  0  30.4  0  0  4  0  0  1.94e-2  1
-Cu+2 + 2Cl- = CuCl2 
-	-log_k	  0.16
+	-Vm	-4.19  0  30.4  0  0  4  0  0  1.94e-2  1
+Cu+2 + 2Cl- = CuCl2
+	-log_k  0.16
 	-delta_h 10.56 kcal
-	-Vm   26.8  0  -136
+	-Vm	26.8  0  -136
 Cu+2 + 3Cl- = CuCl3-
-	-log_k	  -2.29
+	-log_k  -2.29
 	-delta_h 13.69 kcal
 	-gamma  4.0  0
 Cu+2 + 4Cl- = CuCl4-2
-	-log_k	  -4.59
+	-log_k  -4.59
 	-delta_h 17.78 kcal
 	-gamma  5.0  0
-Cu+2 + F- = CuF+ 
-	-log_k	  1.26
+Cu+2 + F- = CuF+
+	-log_k  1.26
 	-delta_h 1.62 kcal
 Cu+2 + H2O = CuOH+ + H+
-	-log_k	-8.0
-	-gamma	4.0	0
+	-log_k  -8.0
+	-gamma  4.0	0
 Cu+2 + 2 H2O = Cu(OH)2 + 2 H+
-	-log_k	-13.68
+	-log_k  -13.68
 Cu+2 + 3 H2O = Cu(OH)3- + 3 H+
-	-log_k	-26.9
+	-log_k  -26.9
 Cu+2 + 4 H2O = Cu(OH)4-2 + 4 H+
-	-log_k	-39.6
-2Cu+2 + 2H2O = Cu2(OH)2+2 + 2H+ 
+	-log_k  -39.6
+2Cu+2 + 2H2O = Cu2(OH)2+2 + 2H+
 	-log_k  -10.359
 	-delta_h 17.539 kcal
 	-analytical  2.497  0.0  -3833.0
 Cu+2 + SO4-2 = CuSO4
-	-log_k	2.31
-	-delta_h 1.220	kcal
-	-Vm   5.21  0  -14.6
+	-log_k  2.31
+	-delta_h 1.220  kcal
+	-Vm	5.21  0  -14.6
 Cu+2 + 3HS- = Cu(HS)3-
 	-log_k  25.9
 Zn+2 + H2O = ZnOH+ + H+
-	-log_k	-8.96
+	-log_k  -8.96
 	-delta_h 13.4 kcal
 Zn+2 + 2 H2O = Zn(OH)2 + 2 H+
-	-log_k	-16.9
+	-log_k  -16.9
 Zn+2 + 3 H2O = Zn(OH)3- + 3 H+
-	-log_k	-28.4
+	-log_k  -28.4
 Zn+2 + 4 H2O = Zn(OH)4-2 + 4 H+
-	-log_k	-41.2
+	-log_k  -41.2
 Zn+2 + Cl- = ZnCl+
-	-log_k	0.43
+	-log_k  0.43
 	-delta_h 7.79 kcal
 	-gamma  4.0  0
-	-Vm   14.8  -3.91  -105.7  -2.62  0.203  4  0  0  -5.05e-2  1
+	-Vm	14.8  -3.91  -105.7  -2.62  0.203  4  0  0  -5.05e-2  1
 Zn+2 + 2 Cl- = ZnCl2
-	-log_k	0.45
+	-log_k  0.45
 	-delta_h 8.5 kcal
-	-Vm   -10.1  4.57  241  -2.97  -1e-3
+	-Vm	-10.1  4.57  241  -2.97  -1e-3
 Zn+2 + 3Cl- = ZnCl3-
-	-log_k	0.5
+	-log_k  0.5
 	-delta_h 9.56 kcal
 	-gamma  4.0  0
-	-Vm   0.772  15.5  -0.349  -3.42  1.25  0  -7.77  0  0  1 
+	-Vm	0.772  15.5  -0.349  -3.42  1.25  0  -7.77  0  0  1
 Zn+2 + 4Cl- = ZnCl4-2
-	-log_k	0.2
+	-log_k  0.2
 	-delta_h 10.96 kcal
 	-gamma  5.0  0
-	-Vm   28.42  28  -5.26  -3.94  2.67  0  0  0  4.62e-2 1
-Zn+2 + H2O + Cl- = ZnOHCl + H+ 
-	-log_k  -7.48  
+	-Vm	28.42  28  -5.26  -3.94  2.67  0  0  0  4.62e-2 1
+Zn+2 + H2O + Cl- = ZnOHCl + H+
+	-log_k  -7.48
 Zn+2 + 2HS- = Zn(HS)2
 	-log_k  14.94
 Zn+2 + 3HS- = Zn(HS)3-
-	-log_k  16.1  
+	-log_k  16.1
 Zn+2 + CO3-2 = ZnCO3
-	-log_k	5.3
+	-log_k  5.3
 Zn+2 + 2CO3-2 = Zn(CO3)2-2
-	-log_k	9.63
+	-log_k  9.63
 Zn+2 + HCO3- = ZnHCO3+
-	-log_k	2.1
+	-log_k  2.1
 Zn+2 + SO4-2 = ZnSO4
-	-log_k	2.37
+	-log_k  2.37
 	-delta_h 1.36 kcal
-	-Vm   2.51  0  18.8
+	-Vm	2.51  0  18.8
 Zn+2 + 2SO4-2 = Zn(SO4)2-2
-	-log_k	3.28
-	-Vm    10.9  0  -98.7  0  0  0  24  0 -0.236  1
-Zn+2 + Br- = ZnBr+ 
+	-log_k  3.28
+	-Vm	10.9  0  -98.7  0  0  0  24  0 -0.236  1
+Zn+2 + Br- = ZnBr+
 	-log_k  -0.58
 Zn+2 + 2Br- = ZnBr2
-	-log_k  -0.98	
-Zn+2 + F- = ZnF+ 
+	-log_k  -0.98
+Zn+2 + F- = ZnF+
 	-log_k  1.15
 	-delta_h 2.22 kcal
 Cd+2 + H2O = CdOH+ + H+
-	-log_k	-10.08
+	-log_k  -10.08
 	-delta_h 13.1 kcal
 Cd+2 + 2 H2O = Cd(OH)2 + 2 H+
-	-log_k	-20.35
+	-log_k  -20.35
 Cd+2 + 3 H2O = Cd(OH)3- + 3 H+
-	-log_k	-33.3
+	-log_k  -33.3
 Cd+2 + 4 H2O = Cd(OH)4-2 + 4 H+
-	-log_k	-47.35
-2Cd+2 + H2O = Cd2OH+3 + H+ 
+	-log_k  -47.35
+2Cd+2 + H2O = Cd2OH+3 + H+
 	-log_k  -9.39
 	-delta_h 10.9 kcal
-Cd+2 + H2O + Cl- = CdOHCl + H+ 
+Cd+2 + H2O + Cl- = CdOHCl + H+
 	-log_k  -7.404
 	-delta_h 4.355 kcal
 Cd+2 + NO3- = CdNO3+
 	-log_k  0.4
 	-delta_h -5.2 kcal
-	-Vm   5.95  0  -1.11  0  2.67  7  0  0  1.53e-2  1
+	-Vm	5.95  0  -1.11  0  2.67  7  0  0  1.53e-2  1
 Cd+2 + Cl- = CdCl+
-	-log_k	1.98
+	-log_k  1.98
 	-delta_h 0.59 kcal
-	-Vm   5.69  0  -30.2  0  0  6  0  0  0.112  1
+	-Vm	5.69  0  -30.2  0  0  6  0  0  0.112  1
 Cd+2 + 2 Cl- = CdCl2
-	-log_k	2.6
+	-log_k  2.6
 	-delta_h 1.24 kcal
-	-Vm   5.53
+	-Vm	5.53
 Cd+2 + 3 Cl- = CdCl3-
-	-log_k	2.4
+	-log_k  2.4
 	-delta_h 3.9 kcal
-	-Vm   4.6  0  83.9  0  0  0  0  0  0  1
+	-Vm	4.6  0  83.9  0  0  0  0  0  0  1
 Cd+2 + CO3-2 = CdCO3
-	-log_k	2.9
+	-log_k  2.9
 Cd+2 + 2CO3-2 = Cd(CO3)2-2
-	-log_k	6.4
+	-log_k  6.4
 Cd+2 + HCO3- = CdHCO3+
-	-log_k	1.5
+	-log_k  1.5
 Cd+2 + SO4-2 = CdSO4
-	-log_k	2.46
+	-log_k  2.46
 	-delta_h 1.08 kcal
-	-Vm   10.4  0  57.9
+	-Vm	10.4  0  57.9
 Cd+2 + 2SO4-2 = Cd(SO4)2-2
-	-log_k	3.5
-	-Vm   -6.29  0  -93  0  9.5  7  0  0  0  1
-Cd+2 + Br- = CdBr+ 
+	-log_k  3.5
+	-Vm	-6.29  0  -93  0  9.5  7  0  0  0  1
+Cd+2 + Br- = CdBr+
 	-log_k  2.17
 	-delta_h -0.81 kcal
 Cd+2 + 2Br- = CdBr2
 	-log_k  2.9
-Cd+2 + F- = CdF+ 
+Cd+2 + F- = CdF+
 	-log_k  1.1
 Cd+2 + 2F- = CdF2
-	-log_k  1.5  
-Cd+2 + HS- = CdHS+ 
+	-log_k  1.5
+Cd+2 + HS- = CdHS+
 	-log_k  10.17
-Cd+2 + 2HS- = Cd(HS)2 
+Cd+2 + 2HS- = Cd(HS)2
 	-log_k  16.53
 Cd+2 + 3HS- = Cd(HS)3-
 	-log_k  18.71
 Cd+2 + 4HS- = Cd(HS)4-2
-	-log_k  20.9  
+	-log_k  20.9
 Pb+2 + H2O = PbOH+ + H+
-	-log_k	-7.71
+	-log_k  -7.71
 Pb+2 + 2 H2O = Pb(OH)2 + 2 H+
-	-log_k	-17.12
+	-log_k  -17.12
 Pb+2 + 3 H2O = Pb(OH)3- + 3 H+
-	-log_k	-28.06
+	-log_k  -28.06
 Pb+2 + 4 H2O = Pb(OH)4-2 + 4 H+
-	-log_k	-39.7
+	-log_k  -39.7
 2 Pb+2 + H2O = Pb2OH+3 + H+
-	-log_k	-6.36
+	-log_k  -6.36
 Pb+2 + Cl- = PbCl+
-	-log_k	1.6
+	-log_k  1.6
 	-delta_h 4.38 kcal
-	-Vm  2.8934  -.7165  6.0316  -2.7494  .1281 6 # supcrt
+	-Vm	2.8934  -.7165  6.0316  -2.7494  .1281 6 # supcrt
 Pb+2 + 2 Cl- = PbCl2
-	-log_k	1.8
+	-log_k  1.8
 	-delta_h 1.08 kcal
-	-Vm  6.5402  8.1879  2.5318  -3.1175  -.0300 # supcrt
+	-Vm	6.5402  8.1879  2.5318  -3.1175  -.0300 # supcrt
 Pb+2 + 3 Cl- = PbCl3-
-	-log_k	1.7
+	-log_k  1.7
 	-delta_h 2.17 kcal
-	-Vm  11.0396  19.1743  -1.7863  -3.5717  .7356 # supcrt
+	-Vm	11.0396  19.1743  -1.7863  -3.5717  .7356 # supcrt
 Pb+2 + 4 Cl- = PbCl4-2
-	-log_k	1.38
+	-log_k  1.38
 	-delta_h 3.53 kcal
-	-Vm  16.4150  32.2997  -6.9452  -4.1143  2.3118 # supcrt
+	-Vm	16.4150  32.2997  -6.9452  -4.1143  2.3118 # supcrt
 Pb+2 + CO3-2 = PbCO3
-	-log_k	7.24
+	-log_k  7.24
 Pb+2 + 2 CO3-2 = Pb(CO3)2-2
-	-log_k	10.64
+	-log_k  10.64
 Pb+2 + HCO3- = PbHCO3+
-	-log_k	2.9
+	-log_k  2.9
 Pb+2 + SO4-2 = PbSO4
-	-log_k	2.75
+	-log_k  2.75
 Pb+2 + 2 SO4-2 = Pb(SO4)2-2
-	-log_k	3.47
-Pb+2 + 2HS- = Pb(HS)2 
+	-log_k  3.47
+Pb+2 + 2HS- = Pb(HS)2
 	-log_k  15.27
 Pb+2 + 3HS- = Pb(HS)3-
 	-log_k  16.57
-3Pb+2 + 4H2O = Pb3(OH)4+2 + 4H+ 
+3Pb+2 + 4H2O = Pb3(OH)4+2 + 4H+
 	-log_k  -23.88
-	-delta_h 26.5 kcal  
+	-delta_h 26.5 kcal
 Pb+2 + NO3- = PbNO3+
-	-log_k	1.17
-Pb+2 + Br- = PbBr+ 
+	-log_k  1.17
+Pb+2 + Br- = PbBr+
 	-log_k  1.77
 	-delta_h 2.88 kcal
-Pb+2 + 2Br- = PbBr2 
-	-log_k  1.44	
-Pb+2 + F- = PbF+ 
+Pb+2 + 2Br- = PbBr2
+	-log_k  1.44
+Pb+2 + F- = PbF+
 	-log_k  1.25
 Pb+2 + 2F- = PbF2
 	-log_k  2.56
 Pb+2 + 3F- = PbF3-
 	-log_k  3.42
 Pb+2 + 4F- = PbF4-2
-	-log_k  3.1  
+	-log_k  3.1
 
 PHASES
 Calcite
 	CaCO3 = CO3-2 + Ca+2
-	-log_k	-8.48
+	-log_k  -8.48
 	-delta_h -2.297 kcal
 	-analytic 17.118  -0.046528  -3496 # 0 - 250�C, Ellis, 1959, Plummer and Busenberg, 1982
 	-Vm 36.9 cm3/mol # MW (100.09 g/mol) / rho (2.71 g/cm3)
 Aragonite
 	CaCO3 = CO3-2 + Ca+2
-	-log_k	-8.336
+	-log_k  -8.336
 	-delta_h -2.589 kcal
-	-analytic	-171.9773	-0.077993	2903.293	71.595
+	-analytic	  -171.9773	  -0.077993	  2903.293	71.595
 	-Vm 34.04
 Dolomite
 	CaMg(CO3)2 = Ca+2 + Mg+2 + 2 CO3-2
-	-log_k	-17.09
+	-log_k  -17.09
 	-delta_h  -9.436 kcal
 	-analytic  31.283  -0.0898  -6438 #  25�C: Hemingway and Robie, 1994; 50�175�C: B�n�zeth et al., 2018, GCA 224, 262-275.
 	-Vm 64.5
 Siderite
 	FeCO3 = Fe+2 + CO3-2
-	-log_k	-10.89
+	-log_k  -10.89
 	-delta_h  -2.480 kcal
 	-Vm 29.2
 Rhodochrosite
 	MnCO3 = Mn+2 + CO3-2
-	-log_k	-11.13
+	-log_k  -11.13
 	-delta_h  -1.430 kcal
 	-Vm 31.1
 Strontianite
 	SrCO3 = Sr+2 + CO3-2
-	-log_k	-9.271
+	-log_k  -9.271
 	-delta_h -0.400 kcal
-	-analytic	155.0305	0.0	-7239.594	-56.58638
+	-analytic	  155.0305	0.0	-7239.594	  -56.58638
 	-Vm 39.69
 Witherite
 	BaCO3 = Ba+2 + CO3-2
-	-log_k	-8.562
+	-log_k  -8.562
 	-delta_h  0.703 kcal
-	-analytic	607.642	0.121098	-20011.25	-236.4948
+	-analytic	  607.642 0.121098	-20011.25	  -236.4948
 	-Vm 46
 Gypsum
 	CaSO4:2H2O = Ca+2 + SO4-2 + 2 H2O
-	-log_k	-4.58
+	-log_k  -4.58
 	-delta_h -0.109 kcal
-	-analytic	68.2401	0.0	-3221.51	-25.0627
+	-analytic	  68.2401 0.0	-3221.51	-25.0627
 	-analytical_expression  93.7  5.99E-03  -4e3  -35.019 # better fits the appendix data of Appelo, 2015, AG 55, 62
 	-Vm 73.9 # 172.18 / 2.33  (Vm H2O = 13.9 cm3/mol)
 Anhydrite
 	CaSO4 = Ca+2 + SO4-2
-	-log_k	-4.36
+	-log_k  -4.36
 	-delta_h -1.710 kcal
 	-analytic  84.90  0  -3135.12  -31.79 # 50 - 160oC, 1 - 1e3 atm, anhydrite dissolution, Blount and Dickson, 1973, Am. Mineral. 58, 323.
 	-Vm 46.1 # 136.14 / 2.95
 Celestite
 	SrSO4 = Sr+2 + SO4-2
-	-log_k	-6.63
+	-log_k  -6.63
 	-delta_h -4.037 kcal
-#	-analytic	-14805.9622	-2.4660924	756968.533	5436.3588	-40553604.0
+#	  -analytic	  -14805.9622	-2.4660924	 756968.533	 5436.3588	  -40553604.0
 	-analytic  -7.14 6.11e-3  75 0 0 -1.79e-5  # Howell et al., 1992, JCED 37, 464.
 	-Vm 46.4
 Barite
 	BaSO4 = Ba+2 + SO4-2
-	-log_k	-9.97
+	-log_k  -9.97
 	-delta_h  6.35 kcal
 	-analytical_expression  -282.43  -8.972e-2  5822  113.08 # Blount 1977; Templeton, 1960
 	-Vm 52.9
@@ -1032,176 +1034,176 @@ Thenardite
 	-analytical_expression  57.185  8.6024e-2  0  -30.8341  0  -7.6905e-5 # ref. 3
 	-Vm 52.9
 Epsomite
-        MgSO4:7H2O  =  Mg+2 + SO4-2 + 7 H2O
-        log_k      -1.74; -delta_h 10.57 kJ
-        -analytical_expression  -3.59  6.21e-3
-        Vm 147
+	MgSO4:7H2O  =  Mg+2 + SO4-2 + 7 H2O
+	log_k	 -1.74; -delta_h 10.57 kJ
+	-analytical_expression  -3.59  6.21e-3
+	Vm 147
 Hexahydrite
-        MgSO4:6H2O  =  Mg+2 + SO4-2 + 6 H2O
-        log_k      -1.57; -delta_h 2.35 kJ
-        -analytical_expression  -1.978  1.38e-3
-        Vm 132
+	MgSO4:6H2O  =  Mg+2 + SO4-2 + 6 H2O
+	log_k	 -1.57; -delta_h 2.35 kJ
+	-analytical_expression  -1.978  1.38e-3
+	Vm 132
 Kieserite
-        MgSO4:H2O  =  Mg+2 + SO4-2 + H2O
-        log_k      -1.16; -delta_h 9.22 kJ
-        -analytical_expression  29.485  -5.07e-2  0  -2.662  -7.95e5
-        Vm 53.8
+	MgSO4:H2O  =  Mg+2 + SO4-2 + H2O
+	log_k	 -1.16; -delta_h 9.22 kJ
+	-analytical_expression  29.485  -5.07e-2  0  -2.662  -7.95e5
+	Vm 53.8
 Hydroxyapatite
 	Ca5(PO4)3OH + 4 H+ = H2O + 3 HPO4-2 + 5 Ca+2
-	-log_k	 -3.421
+	-log_k  -3.421
 	-delta_h -36.155 kcal
 	-Vm 128.9
 Fluorite
 	CaF2 = Ca+2 + 2 F-
-	-log_k	-10.6
+	-log_k  -10.6
 	-delta_h   4.69 kcal
-	-analytic	66.348	0.0	-4298.2	-25.271
+	-analytic	  66.348  0.0	-4298.2 -25.271
 	-Vm 15.7
 SiO2(a)
 	SiO2 + 2 H2O = H4SiO4
-	-log_k	-2.71
+	-log_k  -2.71
 	-delta_h  3.340 kcal
-	-analytic	-0.26	0.0	-731.0
+	-analytic	  -0.26   0.0	-731.0
 Chalcedony
 	SiO2 + 2 H2O = H4SiO4
-	-log_k	-3.55
+	-log_k  -3.55
 	-delta_h  4.720 kcal
-	-analytic	-0.09	0.0	-1032.0
+	-analytic	  -0.09   0.0	-1032.0
 	-Vm 23.1
 Quartz
 	SiO2 + 2 H2O = H4SiO4
-	-log_k	-3.98
+	-log_k  -3.98
 	-delta_h  5.990 kcal
-	-analytic	0.41	0.0	-1309.0
+	-analytic	  0.41    0.0	-1309.0
 	-Vm 22.67
 Gibbsite
 	Al(OH)3 + 3 H+ = Al+3 + 3 H2O
-	-log_k	  8.11
+	-log_k  8.11
 	-delta_h -22.800 kcal
 	-Vm 32.22
 Al(OH)3(a)
 	Al(OH)3 + 3 H+ = Al+3 + 3 H2O
-	-log_k	 10.8
+	-log_k  10.8
 	-delta_h -26.500 kcal
 Kaolinite
 	Al2Si2O5(OH)4 + 6 H+ = H2O + 2 H4SiO4 + 2 Al+3
-	-log_k	  7.435
+	-log_k  7.435
 	-delta_h -35.300 kcal
 	-Vm 99.35
 Albite
 	NaAlSi3O8 + 8 H2O = Na+ + Al(OH)4- + 3 H4SiO4
-	-log_k	-18.002
+	-log_k  -18.002
 	-delta_h 25.896 kcal
 	-Vm 101.31
 Anorthite
 	CaAl2Si2O8 + 8 H2O = Ca+2 + 2 Al(OH)4- + 2 H4SiO4
-	-log_k	-19.714
+	-log_k  -19.714
 	-delta_h 11.580 kcal
 	-Vm 105.05
 K-feldspar
 	KAlSi3O8 + 8 H2O = K+ + Al(OH)4- + 3 H4SiO4
-	-log_k	-20.573
-	-delta_h 30.820	kcal
+	-log_k  -20.573
+	-delta_h 30.820 kcal
 	-Vm 108.15
 K-mica
 	KAl3Si3O10(OH)2 + 10 H+ = K+ + 3 Al+3 + 3 H4SiO4
-	-log_k	12.703
+	-log_k  12.703
 	-delta_h -59.376 kcal
 Chlorite(14A)
 	Mg5Al2Si3O10(OH)8 + 16H+ = 5Mg+2 + 2Al+3 + 3H4SiO4 + 6H2O
-	-log_k	68.38
+	-log_k  68.38
 	-delta_h -151.494 kcal
 Ca-Montmorillonite
 	Ca0.165Al2.33Si3.67O10(OH)2 + 12 H2O = 0.165Ca+2 + 2.33 Al(OH)4- + 3.67 H4SiO4 + 2 H+
-	-log_k	-45.027
-	-delta_h 58.373	kcal
+	-log_k  -45.027
+	-delta_h 58.373 kcal
 	-Vm 156.16
 Talc
 	Mg3Si4O10(OH)2 + 4 H2O + 6 H+ = 3 Mg+2 + 4 H4SiO4
-	-log_k	21.399
+	-log_k  21.399
 	-delta_h -46.352 kcal
 	-Vm 68.34
 Illite
 	K0.6Mg0.25Al2.3Si3.5O10(OH)2 + 11.2H2O = 0.6K+ + 0.25Mg+2 + 2.3Al(OH)4- + 3.5H4SiO4 + 1.2H+
-	-log_k	-40.267
+	-log_k  -40.267
 	-delta_h 54.684 kcal
 	-Vm 141.48
 Chrysotile
 	Mg3Si2O5(OH)4 + 6 H+ = H2O + 2 H4SiO4 + 3 Mg+2
-	-log_k	32.2
+	-log_k  32.2
 	-delta_h -46.800 kcal
-	-analytic	13.248	0.0	10217.1	-6.1894
-	-Vm  106.5808  # 277.11/2.60
+	-analytic	  13.248  0.0	10217.1 -6.1894
+	-Vm	106.5808  # 277.11/2.60
 Sepiolite
 	Mg2Si3O7.5OH:3H2O + 4 H+ + 0.5H2O = 2 Mg+2 + 3 H4SiO4
-	-log_k	15.760
+	-log_k  15.760
 	-delta_h -10.700 kcal
 	-Vm 143.765
 Sepiolite(d)
 	Mg2Si3O7.5OH:3H2O + 4 H+ + 0.5H2O = 2 Mg+2 + 3 H4SiO4
-	-log_k	18.66
+	-log_k  18.66
 Hematite
 	Fe2O3 + 6 H+ = 2 Fe+3 + 3 H2O
-	-log_k	-4.008
+	-log_k  -4.008
 	-delta_h -30.845 kcal
 	-Vm 30.39
 Goethite
 	FeOOH + 3 H+ = Fe+3 + 2 H2O
-	-log_k	-1.0
-	-delta_h	 -14.48 kcal
+	-log_k  -1.0
+	-delta_h	-14.48 kcal
 	-Vm 20.84
 Fe(OH)3(a)
 	Fe(OH)3 + 3 H+ = Fe+3 + 3 H2O
-	-log_k	4.891
+	-log_k  4.891
 Pyrite
 	FeS2 + 2 H+ + 2 e- = Fe+2 + 2 HS-
-	-log_k	-18.479
+	-log_k  -18.479
 	-delta_h 11.300 kcal
 	-Vm 23.48
 FeS(ppt)
 	FeS + H+ = Fe+2 + HS-
-	-log_k	-3.915
+	-log_k  -3.915
 Mackinawite
 	FeS + H+ = Fe+2 + HS-
-	-log_k	-4.648
+	-log_k  -4.648
 	-Vm 20.45
 Sulfur
 	S + 2H+ + 2e- = H2S
-	-log_k	4.882
+	-log_k  4.882
 	-delta_h -9.5 kcal
 Vivianite
 	Fe3(PO4)2:8H2O = 3 Fe+2 + 2 PO4-3 + 8 H2O
-	-log_k	-36.0
-Pyrolusite	# H2O added for surface calc's
+	-log_k  -36.0
+Pyrolusite	 # H2O added for surface calc's
 	MnO2:H2O + 4 H+ + 2 e- = Mn+2 + 3 H2O
-	-log_k	41.38
+	-log_k  41.38
 	-delta_h -65.110 kcal
 Hausmannite
 	Mn3O4 + 8 H+ + 2 e- = 3 Mn+2 + 4 H2O
-	-log_k	61.03
+	-log_k  61.03
 	-delta_h -100.640 kcal
 Manganite
 	MnOOH + 3 H+ + e- = Mn+2 + 2 H2O
-	-log_k	25.34
+	-log_k  25.34
 Pyrochroite
 	Mn(OH)2 + 2 H+ = Mn+2 + 2 H2O
-	-log_k	15.2
+	-log_k  15.2
 Halite
 	NaCl  =  Cl- + Na+
-	log_k	  1.570
+	log_k   1.570
 	-delta_h  1.37
 	#-analytic -713.4616   -.1201241   37302.21    262.4583    -2106915.
 	-Vm 27.1
 Sylvite
 	KCl  = K+ + Cl-
-	log_k	   0.900
+	log_k   0.900
 	-delta_h  8.5
-	# -analytic     3.984     0.0	 -919.55
+	# -analytic	3.984	0.0   -919.55
 	Vm 37.5
 # Gases...
 CO2(g)
 	CO2 = CO2
-	-log_k	-1.468
+	-log_k  -1.468
 	-delta_h -4.776 kcal
 	-analytic   10.5624  -2.3547e-2  -3972.8  0  5.8746e5  1.9194e-5
 	-T_c  304.2 # critical T, K
@@ -1219,18 +1221,18 @@ O2(g)
 	-T_c  154.6; -P_c   49.80; -Omega 0.021
 H2(g)
 	H2 = H2
-	-log_k	   -3.1050
+	-log_k  -3.1050
 	-delta_h -4.184  kJ
 	-analytic   -9.3114    4.6473e-3   -49.335    1.4341    1.2815e5
 	-T_c  33.2; -P_c   12.80; -Omega -0.225
 N2(g)
 	N2 = N2
-	-log_k		 -3.1864
+	-log_k	  -3.1864
 	-analytic -58.453 1.818e-3  3199  17.909 -27460
 	-T_c  126.2; -P_c   33.50; -Omega 0.039
 H2S(g)
 	H2S  =  H+ + HS-
-	log_k	   -7.93
+	log_k   -7.93
 	-delta_h   9.1
 	-analytic -45.07  -0.02418  0  17.9205 # H2S solubilities, 0 - 300�C, 1 - 987 atm, Jiang et al., 2020, CG 555, 119816
 	-T_c  373.2; -P_c  88.20; -Omega 0.1
@@ -1243,7 +1245,7 @@ CH4(g)
 #	Amm = Amm
 NH3(g)
 	NH3 = NH3	
-	-log_k	   1.7966
+	-log_k  1.7966
 	-analytic -18.758 3.3670e-4 2.5113e3 4.8619 39.192
 	-T_c  405.6; -P_c   111.3; -Omega 0.25
 # redox-uncoupled gases
@@ -1266,152 +1268,152 @@ Mtg(g)
 	-T_c  190.6 ; -P_c   45.40 ; -Omega 0.008
 H2Sg(g)
 	H2Sg  =  H+ + HSg-
-	log_k	   -7.93
+	log_k   -7.93
 	-delta_h   9.1
 	-analytic -45.07  -0.02418  0  17.9205 # H2S solubilities, 0 - 300�C, 1 - 987 atm, Jiang et al., 2020, CG 555, 119816
 	-T_c  373.2 ; -P_c  88.20 ; -Omega 0.1
 Melanterite
 	FeSO4:7H2O = 7 H2O + Fe+2 + SO4-2
-	-log_k	-2.209
-	-delta_h 4.910	kcal
-	-analytic	1.447	-0.004153	0.0	0.0	-214949.0
+	-log_k  -2.209
+	-delta_h 4.910  kcal
+	-analytic	  1.447   -0.004153	  0.0	0.0	-214949.0
 Alunite
 	KAl3(SO4)2(OH)6 + 6 H+ = K+ + 3 Al+3 + 2 SO4-2 + 6H2O
-	-log_k	-1.4
+	-log_k  -1.4
 	-delta_h -50.250 kcal
 Jarosite-K
 	KFe3(SO4)2(OH)6 + 6 H+ = 3 Fe+3 + 6 H2O + K+ + 2 SO4-2
-	-log_k	-9.21
+	-log_k  -9.21
 	-delta_h -31.280 kcal
 Zn(OH)2(e)
 	Zn(OH)2 + 2 H+ = Zn+2 + 2 H2O
-	-log_k	11.5
+	-log_k  11.5
 Smithsonite
 	ZnCO3 = Zn+2 + CO3-2
-	-log_k	-10.0
-	-delta_h -4.36	kcal
+	-log_k  -10.0
+	-delta_h -4.36  kcal
 Sphalerite
 	ZnS + H+ = Zn+2 + HS-
-	-log_k	-11.618
-	-delta_h 8.250	kcal
-Willemite	289
+	-log_k  -11.618
+	-delta_h 8.250  kcal
+Willemite	  289
 	Zn2SiO4 + 4H+ = 2Zn+2 + H4SiO4
-	-log_k	15.33
-	-delta_h -33.37	kcal
+	-log_k  15.33
+	-delta_h -33.37 kcal
 Cd(OH)2
 	Cd(OH)2 + 2 H+ = Cd+2 + 2 H2O
-	-log_k	13.65
-Otavite	315
+	-log_k  13.65
+Otavite 315
 	CdCO3 = Cd+2 + CO3-2
-	-log_k	-12.1
-	-delta_h -0.019	kcal
-CdSiO3	328
+	-log_k  -12.1
+	-delta_h -0.019 kcal
+CdSiO3  328
 	CdSiO3 + H2O + 2H+ = Cd+2 + H4SiO4
-	-log_k	9.06
-	-delta_h -16.63	kcal
-CdSO4	329
+	-log_k  9.06
+	-delta_h -16.63 kcal
+CdSO4   329
 	CdSO4 = Cd+2 + SO4-2
-	-log_k	-0.1
-	-delta_h -14.74	kcal
-Cerussite	365
+	-log_k  -0.1
+	-delta_h -14.74 kcal
+Cerussite	  365
 	PbCO3 = Pb+2 + CO3-2
-	-log_k	-13.13
-	-delta_h 4.86	kcal
-Anglesite	384
+	-log_k  -13.13
+	-delta_h 4.86   kcal
+Anglesite	  384
 	PbSO4 = Pb+2 + SO4-2
-	-log_k	-7.79
-	-delta_h 2.15	kcal
-Pb(OH)2	389
+	-log_k  -7.79
+	-delta_h 2.15   kcal
+Pb(OH)2 389
 	Pb(OH)2 + 2H+ = Pb+2 + 2H2O
-	-log_k	8.15
-	-delta_h -13.99	kcal
+	-log_k  8.15
+	-delta_h -13.99 kcal
 
 EXCHANGE_MASTER_SPECIES
-	X	X-
+	X	  X-
 EXCHANGE_SPECIES
 	X- = X-
-	-log_k	0.0
+	-log_k  0.0
 
 	Na+ + X- = NaX
-	-log_k	0.0
-	-gamma	4.08 0.082
+	-log_k  0.0
+	-gamma  4.08 0.082
 
 	K+ + X- = KX
-	-log_k	0.7
-	-gamma	3.5	0.015
-	-delta_h  -4.3	# Jardine & Sparks, 1984
+	-log_k  0.7
+	-gamma  3.5	0.015
+	-delta_h  -4.3  # Jardine & Sparks, 1984
 
 	Li+ + X- = LiX
-	-log_k	-0.08
-	-gamma	6.0	0
-	-delta_h  1.4	# Merriam & Thomas, 1956
+	-log_k  -0.08
+	-gamma  6.0	0
+	-delta_h  1.4   # Merriam & Thomas, 1956
 
 # !!!!!
-#	H+ + X- = HX
-#	-log_k	1.0
-#	-gamma	9.0	0
+#	  H+ + X- = HX
+#	  -log_k  1.0
+#	  -gamma  9.0	0
 
 #	AmmH+ + X- = AmmHX
 	NH4+ + X- = NH4X
-	-log_k	0.6
-	-gamma	2.5	0
-	-delta_h  -2.4	# Laudelout et al., 1968
+	-log_k  0.6
+	-gamma  2.5	0
+	-delta_h  -2.4  # Laudelout et al., 1968
 
 	Ca+2 + 2X- = CaX2
-	-log_k	0.8
-	-gamma	5.0	0.165
+	-log_k  0.8
+	-gamma  5.0	0.165
 	-delta_h  7.2    # Van Bladel & Gheyl, 1980
 
 	Mg+2 + 2X- = MgX2
-	-log_k	0.6
-	-gamma	5.5	0.2
-	-delta_h  7.4	# Laudelout et al., 1968
+	-log_k  0.6
+	-gamma  5.5	0.2
+	-delta_h  7.4   # Laudelout et al., 1968
 
 	Sr+2 + 2X- = SrX2
-	-log_k	0.91
-	-gamma	5.26	0.121
-	-delta_h  5.5	# Laudelout et al., 1968
+	-log_k  0.91
+	-gamma  5.26    0.121
+	-delta_h  5.5   # Laudelout et al., 1968
 
 	Ba+2 + 2X- = BaX2
-	-log_k	0.91
-	-gamma	4.0  0.153
-	-delta_h  4.5	# Laudelout et al., 1968
+	-log_k  0.91
+	-gamma  4.0  0.153
+	-delta_h  4.5   # Laudelout et al., 1968
 
 	Mn+2 + 2X- = MnX2
-	-log_k	0.52
-	-gamma	6.0	0
+	-log_k  0.52
+	-gamma  6.0	0
 
 	Fe+2 + 2X- = FeX2
-	-log_k	0.44
-	-gamma	6.0	0
+	-log_k  0.44
+	-gamma  6.0	0
 
 	Cu+2 + 2X- = CuX2
-	-log_k	0.6
-	-gamma	6.0	0
+	-log_k  0.6
+	-gamma  6.0	0
 
 	Zn+2 + 2X- = ZnX2
-	-log_k	0.8
-	-gamma	5.0	0
+	-log_k  0.8
+	-gamma  5.0	0
 
 	Cd+2 + 2X- = CdX2
-	-log_k	0.8
-	-gamma 0.0  0
+	-log_k  0.8
+	-gamma  0.0  0
 
 	Pb+2 + 2X- = PbX2
-	-log_k	1.05
-	-gamma 0.0  0
+	-log_k  1.05
+	-gamma  0.0  0
 
 	Al+3 + 3X- = AlX3
-	-log_k	0.41
-	-gamma	9.0	0
+	-log_k  0.41
+	-gamma  9.0	0
 
 	AlOH+2 + 2X- = AlOHX2
-	-log_k	0.89
-	-gamma	0.0	0
+	-log_k  0.89
+	-gamma  0.0	0
 
 SURFACE_MASTER_SPECIES
-	Hfo_s	Hfo_sOH
-	Hfo_w	Hfo_wOH
+	Hfo_s   Hfo_sOH
+	Hfo_w   Hfo_wOH
 SURFACE_SPECIES
 # All surface data from
 # Dzombak and Morel, 1990
@@ -1422,24 +1424,24 @@ SURFACE_SPECIES
 # strong binding site--Hfo_s,
 
 	Hfo_sOH = Hfo_sOH
-	-log_k	0
+	-log_k  0
 
-	Hfo_sOH	+ H+ = Hfo_sOH2+
-	-log_k	7.29	# = pKa1,int
+	Hfo_sOH + H+ = Hfo_sOH2+
+	-log_k  7.29    # = pKa1,int
 
 	Hfo_sOH = Hfo_sO- + H+
-	-log_k	-8.93	# = -pKa2,int
+	-log_k  -8.93   # = -pKa2,int
 
 # weak binding site--Hfo_w
 
 	Hfo_wOH = Hfo_wOH
-	-log_k	0
+	-log_k  0
 
-	Hfo_wOH	+ H+ = Hfo_wOH2+
-	-log_k	7.29	# = pKa1,int
+	Hfo_wOH + H+ = Hfo_wOH2+
+	-log_k  7.29    # = pKa1,int
 
 	Hfo_wOH = Hfo_wO- + H+
-	-log_k	-8.93	# = -pKa2,int
+	-log_k  -8.93   # = -pKa2,int
 ###############################################
 # CATIONS #
 ###############################################
@@ -1448,13 +1450,13 @@ SURFACE_SPECIES
 #
 # Calcium
 	Hfo_sOH + Ca+2 = Hfo_sOHCa+2
-	-log_k	4.97
+	-log_k  4.97
 
 	Hfo_wOH + Ca+2 = Hfo_wOCa+ + H+
 	-log_k -5.85
 # Strontium
 	Hfo_sOH + Sr+2 = Hfo_sOHSr+2
-	-log_k	5.01
+	-log_k  5.01
 
 	Hfo_wOH + Sr+2 = Hfo_wOSr+ + H+
 	-log_k -6.58
@@ -1463,37 +1465,37 @@ SURFACE_SPECIES
 	-log_k -17.6
 # Barium
 	Hfo_sOH + Ba+2 = Hfo_sOHBa+2
-	-log_k	5.46
+	-log_k  5.46
 
 	Hfo_wOH + Ba+2 = Hfo_wOBa+ + H+
-	-log_k	-7.2	# table 10.5
+	-log_k  -7.2    # table 10.5
 #
 # Cations from table 10.2
 #
 # Cadmium
 	Hfo_sOH + Cd+2 = Hfo_sOCd+ + H+
-	-log_k	0.47
+	-log_k  0.47
 
 	Hfo_wOH + Cd+2 = Hfo_wOCd+ + H+
-	-log_k	-2.91
+	-log_k  -2.91
 # Zinc
 	Hfo_sOH + Zn+2 = Hfo_sOZn+ + H+
-	-log_k	0.99
+	-log_k  0.99
 
 	Hfo_wOH + Zn+2 = Hfo_wOZn+ + H+
-	-log_k	-1.99
+	-log_k  -1.99
 # Copper
 	Hfo_sOH + Cu+2 = Hfo_sOCu+ + H+
-	-log_k	2.89
+	-log_k  2.89
 
 	Hfo_wOH + Cu+2 = Hfo_wOCu+ + H+
-	-log_k	0.6	# table 10.5
+	-log_k  0.6	# table 10.5
 # Lead
 	Hfo_sOH + Pb+2 = Hfo_sOPb+ + H+
-	-log_k	4.65
+	-log_k  4.65
 
 	Hfo_wOH + Pb+2 = Hfo_wOPb+ + H+
-	-log_k	0.3	# table 10.5
+	-log_k  0.3	# table 10.5
 #
 # Derived constants table 10.5
 #
@@ -1502,13 +1504,13 @@ SURFACE_SPECIES
 	-log_k -4.6
 # Manganese
 	Hfo_sOH + Mn+2 = Hfo_sOMn+ + H+
-	-log_k	-0.4	# table 10.5
+	-log_k  -0.4    # table 10.5
 
 	Hfo_wOH + Mn+2 = Hfo_wOMn+ + H+
 	-log_k -3.5	# table 10.5
 # Iron, strong site: Appelo, Van der Weiden, Tournassat & Charlet, EST 36, 3096
 	Hfo_sOH + Fe+2 = Hfo_sOFe+ + H+
-	-log_k	-0.95
+	-log_k  -0.95
 # Iron, weak site: Liger et al., GCA 63, 2939, re-optimized for D&M
 	Hfo_wOH + Fe+2 = Hfo_wOFe+ + H+
 	-log_k -2.98
@@ -1523,49 +1525,49 @@ SURFACE_SPECIES
 #
 # Phosphate
 	Hfo_wOH + PO4-3 + 3H+ = Hfo_wH2PO4 + H2O
-	-log_k	31.29
+	-log_k  31.29
 
 	Hfo_wOH + PO4-3 + 2H+ = Hfo_wHPO4- + H2O
-	-log_k	25.39
+	-log_k  25.39
 
 	Hfo_wOH + PO4-3 + H+ = Hfo_wPO4-2 + H2O
-	-log_k	17.72
+	-log_k  17.72
 #
 # Anions from table 10.7
 #
 # Borate
 	Hfo_wOH + H3BO3 = Hfo_wH2BO3 + H2O
-	-log_k	0.62
+	-log_k  0.62
 #
 # Anions from table 10.8
 #
 # Sulfate
 	Hfo_wOH + SO4-2 + H+ = Hfo_wSO4- + H2O
-	-log_k	7.78
+	-log_k  7.78
 
 	Hfo_wOH + SO4-2 = Hfo_wOHSO4-2
-	-log_k	0.79
+	-log_k  0.79
 #
 # Derived constants table 10.10
 #
 	Hfo_wOH + F- + H+ = Hfo_wF + H2O
-	-log_k	8.7
+	-log_k  8.7
 
 	Hfo_wOH + F- = Hfo_wOHF-
-	-log_k	1.6
+	-log_k  1.6
 #
 # Carbonate: Van Geen et al., 1994 reoptimized for D&M model
 #
 	Hfo_wOH + CO3-2 + H+ = Hfo_wCO3- + H2O
-	-log_k	12.56
+	-log_k  12.56
 
 	Hfo_wOH + CO3-2 + 2H+= Hfo_wHCO3 + H2O
-	-log_k	20.62
+	-log_k  20.62
 #
 # Silicate: Swedlund, P.J. and Webster, J.G., 1999. Water Research 33, 3413-3422.
 #
-	Hfo_wOH + H4SiO4 = Hfo_wH3SiO4 + H2O        ; log_K   4.28 
-	Hfo_wOH + H4SiO4 = Hfo_wH2SiO4- + H+ + H2O  ; log_K  -3.22 
+	Hfo_wOH + H4SiO4 = Hfo_wH3SiO4 + H2O	; log_K   4.28
+	Hfo_wOH + H4SiO4 = Hfo_wH2SiO4- + H+ + H2O  ; log_K  -3.22
 	Hfo_wOH + H4SiO4 = Hfo_wHSiO4-2 + 2H+ + H2O ; log_K -11.69
 
 RATES
@@ -1576,12 +1578,12 @@ RATES
 #
 #######
 # Example of quartz kinetic rates block:
-#	KINETICS
-#	Quartz
-#		-m0  158.8	    # 90 % Qu
-#		-parms 0.146  1.5
-#		-step 3.1536e8 in 10
-#		-tol 1e-12
+#	  KINETICS
+#	  Quartz
+#		  -m0  158.8	 # 90 % Qu
+#		  -parms 0.146  1.5
+#		  -step 3.1536e8 in 10
+#		  -tol 1e-12
 
 Quartz
   -start
@@ -1594,7 +1596,7 @@ Quartz
 10 dif_temp = 1/TK - 1/298
 20 pk_w = 13.7 + 4700.4 * dif_temp
 40 moles = PARM(1) * M0 * PARM(2) * (M/M0)^0.67 * 10^-pk_w * (1 -  SR("Quartz"))
-#			 Integrate...
+#			  Integrate...
 50 SAVE moles * TIME
   -end
 
@@ -1616,25 +1618,25 @@ Quartz
 # GFW Kspar 0.278 kg/mol
 #
 # Moles of Kspar per liter pore space calculation:
-#   Mass of rock per liter pore space = 0.7*2.6/0.3       = 6.07     kg rock/L pore space
-#   Mass of Kspar per liter pore space 6.07x0.1           = 0.607    kg Kspar/L pore space
-#   Moles of Kspar per liter pore space 0.607/0.278       = 2.18     mol Kspar/L pore space
+#   Mass of rock per liter pore space = 0.7*2.6/0.3	  = 6.07	kg rock/L pore space
+#   Mass of Kspar per liter pore space 6.07x0.1	   = 0.607    kg Kspar/L pore space
+#   Moles of Kspar per liter pore space 0.607/0.278	  = 2.18	mol Kspar/L pore space
 #
 # Specific area calculation:
-#   Volume of sphere 4/3 x pi x r^3                       = 5.24e-13 m^3 Kspar/sphere
-#   Mass of sphere 2600 x 5.24e-13                        = 1.36e-9  kg Kspar/sphere
-#   Moles of Kspar in sphere 1.36e-9/0.278                = 4.90e-9  mol Kspar/sphere
-#   Surface area of one sphere 4 x pi x r^2               = 3.14e-8  m^2/sphere
+#   Volume of sphere 4/3 x pi x r^3			  = 5.24e-13 m^3 Kspar/sphere
+#   Mass of sphere 2600 x 5.24e-13			= 1.36e-9  kg Kspar/sphere
+#   Moles of Kspar in sphere 1.36e-9/0.278		= 4.90e-9  mol Kspar/sphere
+#   Surface area of one sphere 4 x pi x r^2		  = 3.14e-8  m^2/sphere
 #   Specific area of K-feldspar in sphere 3.14e-8/4.90e-9 = 6.41 m^2/mol Kspar
 #
 #
 # Example of KINETICS data block for K-feldspar rate:
-#       KINETICS 1
-#       K-feldspar
-#               -m0 2.18            # 10% Kspar, 0.1 mm cubes
-#               -m  2.18            # Moles per L pore space
-#               -parms 6.41  0.1    # m^2/mol Kspar, fraction adjusts lab rate to field rate
-#               -time 1.5 year in 40
+#	  KINETICS 1
+#	  K-feldspar
+#		  -m0 2.18	    # 10% Kspar, 0.1 mm cubes
+#		  -m  2.18	    # Moles per L pore space
+#		  -parms 6.41  0.1    # m^2/mol Kspar, fraction adjusts lab rate to field rate
+#		  -time 1.5 year in 40
 
 K-feldspar
  -start
@@ -1653,9 +1655,9 @@ K-feldspar
 80  n_CO2 = 0.6
 100 REM Generic rate follows
 110 dif_temp = 1/TK - 1/281
-120 BC       = ACT("Na+") + ACT("K+") + ACT("Mg+2") + ACT("Ca+2")
+120 BC	  = ACT("Na+") + ACT("K+") + ACT("Mg+2") + ACT("Ca+2")
 130 REM rate by H+
-140 pk_H     = pk_H + e_H * dif_temp
+140 pk_H	= pk_H + e_H * dif_temp
 150 rate_H   = 10^-pk_H * ACT("H+")^n_H / ((1 + ACT("Al+3") / lim_Al)^x_Al * (1 + BC / lim_BC)^x_BC)
 160 REM rate by hydrolysis
 170 pk_H2O   = pk_H2O + e_H2O * dif_temp
@@ -1666,9 +1668,9 @@ K-feldspar
 220 REM rate by CO2
 230 pk_CO2   = pk_CO2 + e_CO2 * dif_temp
 240 rate_CO2 = 10^-pk_CO2 * (SR("CO2(g)"))^n_CO2
-250 rate     = rate_H + rate_H2O + rate_OH + rate_CO2
-260 area     = PARM(1) * M0 *(M/M0)^0.67
-270 rate     = PARM(2) * area * rate * (1-SR("K-feldspar"))
+250 rate	= rate_H + rate_H2O + rate_OH + rate_CO2
+260 area	= PARM(1) * M0 *(M/M0)^0.67
+270 rate	= PARM(2) * area * rate * (1-SR("K-feldspar"))
 280 moles    = rate * TIME
 290 SAVE moles
  -end
@@ -1688,28 +1690,28 @@ K-feldspar
 # p. 162-163 and 395-399.
 #
 # Example of KINETICS data block for Albite rate:
-#       KINETICS 1
-#       Albite
-#               -m0 0.46            # 2% Albite, 0.1 mm cubes
-#               -m  0.46            # Moles per L pore space
-#               -parms 6.04  0.1    # m^2/mol Albite, fraction adjusts lab rate to field rate
-#               -time 1.5 year in 40
+#	  KINETICS 1
+#	  Albite
+#		  -m0 0.46	    # 2% Albite, 0.1 mm cubes
+#		  -m  0.46	    # Moles per L pore space
+#		  -parms 6.04  0.1    # m^2/mol Albite, fraction adjusts lab rate to field rate
+#		  -time 1.5 year in 40
 #
 # Assume soil is 2% Albite by mass in 1 mm spheres (radius 0.05 mm)
 # Assume density of rock and Albite is 2600 kg/m^3 = 2.6 kg/L
 # GFW Albite 0.262 kg/mol
 #
 # Moles of Albite per liter pore space calculation:
-#   Mass of rock per liter pore space = 0.7*2.6/0.3       = 6.07     kg rock/L pore space
-#   Mass of Albite per liter pore space 6.07x0.02         = 0.121    kg Albite/L pore space
-#   Moles of Albite per liter pore space 0.607/0.262      = 0.46     mol Albite/L pore space
+#   Mass of rock per liter pore space = 0.7*2.6/0.3	  = 6.07	kg rock/L pore space
+#   Mass of Albite per liter pore space 6.07x0.02	 = 0.121    kg Albite/L pore space
+#   Moles of Albite per liter pore space 0.607/0.262	 = 0.46	mol Albite/L pore space
 #
 # Specific area calculation:
-#   Volume of sphere 4/3 x pi x r^3                       = 5.24e-13 m^3 Albite/sphere
-#   Mass of sphere 2600 x 5.24e-13                        = 1.36e-9  kg Albite/sphere
-#   Moles of Albite in sphere 1.36e-9/0.262               = 5.20e-9  mol Albite/sphere
-#   Surface area of one sphere 4 x pi x r^2               = 3.14e-8  m^2/sphere
-#   Specific area of Albite in sphere 3.14e-8/5.20e-9     = 6.04 m^2/mol Albite
+#   Volume of sphere 4/3 x pi x r^3			  = 5.24e-13 m^3 Albite/sphere
+#   Mass of sphere 2600 x 5.24e-13			= 1.36e-9  kg Albite/sphere
+#   Moles of Albite in sphere 1.36e-9/0.262		  = 5.20e-9  mol Albite/sphere
+#   Surface area of one sphere 4 x pi x r^2		  = 3.14e-8  m^2/sphere
+#   Specific area of Albite in sphere 3.14e-8/5.20e-9	= 6.04 m^2/mol Albite
 
 Albite
  -start
@@ -1728,9 +1730,9 @@ Albite
 80  n_CO2 = 0.6
 100 REM Generic rate follows
 110 dif_temp = 1/TK - 1/281
-120 BC       = ACT("Na+") + ACT("K+") + ACT("Mg+2") + ACT("Ca+2")
+120 BC	  = ACT("Na+") + ACT("K+") + ACT("Mg+2") + ACT("Ca+2")
 130 REM rate by H+
-140 pk_H     = pk_H + e_H * dif_temp
+140 pk_H	= pk_H + e_H * dif_temp
 150 rate_H   = 10^-pk_H * ACT("H+")^n_H / ((1 + ACT("Al+3") / lim_Al)^x_Al * (1 + BC / lim_BC)^x_BC)
 160 REM rate by hydrolysis
 170 pk_H2O   = pk_H2O + e_H2O * dif_temp
@@ -1741,9 +1743,9 @@ Albite
 220 REM rate by CO2
 230 pk_CO2   = pk_CO2 + e_CO2 * dif_temp
 240 rate_CO2 = 10^-pk_CO2 * (SR("CO2(g)"))^n_CO2
-250 rate     = rate_H + rate_H2O + rate_OH + rate_CO2
-260 area     = PARM(1) * M0 *(M/M0)^0.67
-270 rate     = PARM(2) * area * rate * (1-SR("Albite"))
+250 rate	= rate_H + rate_H2O + rate_OH + rate_CO2
+260 area	= PARM(1) * M0 *(M/M0)^0.67
+270 rate	= PARM(2) * area * rate * (1-SR("Albite"))
 280 moles    = rate * TIME
 290 SAVE moles
  -end
@@ -1757,7 +1759,7 @@ Albite
 # Calcite
 # -tol   1e-8
 # -m0    3.e-3
-# -m     3.e-3
+# -m	3.e-3
 # -parms 1.67e5   0.6  # cm^2/mol calcite, exp factor
 # -time  1 day
 
@@ -1788,20 +1790,20 @@ Calcite
 # rate equation is mol m^-2 s^-1.
 #
 # Example of KINETICS data block for pyrite rate:
-#       KINETICS 1
-#       Pyrite
-#               -tol    1e-8
-#               -m0     5.e-4
-#               -m      5.e-4
-#               -parms  0.3     0.67     .5      -0.11
-#               -time 1 day in 10
+#	  KINETICS 1
+#	  Pyrite
+#		  -tol    1e-8
+#		  -m0	5.e-4
+#		  -m	 5.e-4
+#		  -parms  0.3	0.67	.5	 -0.11
+#		  -time 1 day in 10
 Pyrite
   -start
-1   REM        Williamson and Rimstidt, 1994
-2   REM        PARM(1) = log10(specific area), log10(m^2 per mole pyrite)
-3   REM        PARM(2) = exp for (M/M0)
-4   REM        PARM(3) = exp for O2
-5   REM        PARM(4) = exp for H+
+1   REM	Williamson and Rimstidt, 1994
+2   REM	PARM(1) = log10(specific area), log10(m^2 per mole pyrite)
+3   REM	PARM(2) = exp for (M/M0)
+4   REM	PARM(3) = exp for O2
+5   REM	PARM(4) = exp for H+
 
 10  REM Dissolution in presence of DO
 20  if (M <= 0) THEN GOTO 200
@@ -1817,16 +1819,16 @@ Pyrite
 ##########
 #
 # Example of KINETICS data block for SOC (sediment organic carbon):
-#       KINETICS 1
-#       Organic_C
-#               -formula C
-#               -tol    1e-8
-#               -m      5e-3   # SOC in mol
-#               -time 30 year in 15
+#	  KINETICS 1
+#	  Organic_C
+#		  -formula C
+#		  -tol    1e-8
+#		  -m	 5e-3   # SOC in mol
+#		  -time 30 year in 15
 Organic_C
  -start
-1   REM      Additive Monod kinetics for SOC (sediment organic carbon)
-2   REM      Electron acceptors: O2, NO3, and SO4
+1   REM	 Additive Monod kinetics for SOC (sediment organic carbon)
+2   REM	 Electron acceptors: O2, NO3, and SO4
 
 10  if (M <= 0) THEN GOTO 200
 20  mO2   = MOL("O2")
@@ -1834,7 +1836,7 @@ Organic_C
 40  mSO4  = TOT("S(6)")
 50  k_O2  = 1.57e-9    # 1/sec
 60  k_NO3 = 1.67e-11   # 1/sec
-70  k_SO4 = 1.e-13     # 1/sec
+70  k_SO4 = 1.e-13	# 1/sec
 80  rate  = k_O2 * mO2/(2.94e-4 + mO2)
 90  rate  = rate + k_NO3 * mNO3/(1.55e-4 + mNO3)
 100 rate  = rate + k_SO4 * mSO4/(1.e-4 + mSO4)
@@ -1850,12 +1852,12 @@ Organic_C
 # Rate equation given as mol L^-1 s^-1
 #
 # Example of KINETICS data block for Pyrolusite
-#       KINETICS 1-12
-#       Pyrolusite
-#               -tol    1.e-7
-#               -m0     0.1
-#               -m      0.1
-#               -time 0.5 day in 10
+#	  KINETICS 1-12
+#	  Pyrolusite
+#		  -tol    1.e-7
+#		  -m0	0.1
+#		  -m	 0.1
+#		  -time 0.5 day in 10
 Pyrolusite
   -start
 10  if (M <= 0) THEN GOTO 200
@@ -1888,36 +1890,36 @@ END
 #    H2O    0.49   0.19   0.19   0.49
 # =============================================================================================
 # The molar volumes of solids are entered with
-#                         -Vm vm cm3/mol
+#			 -Vm vm cm3/mol
 #    vm is the molar volume, cm3/mol (default), but dm3/mol and m3/mol are permitted.
 # Data for minerals' vm (= MW (g/mol) / rho (g/cm3)) are defined using rho from
 #   Deer, Howie and Zussman, The rock-forming minerals, Longman.
-#                           --------------------
+#			   --------------------
 # Temperature- and pressure-dependent volumina of aqueous species are calculated with a Redlich-
-#   type equation (cf. Redlich and Meyer, Chem. Rev. 64, 221), from parameters entered with 
-#                        -Vm a1 a2 a3 a4 W a0 i1 i2 i3 i4
+#   type equation (cf. Redlich and Meyer, Chem. Rev. 64, 221), from parameters entered with
+#			-Vm a1 a2 a3 a4 W a0 i1 i2 i3 i4
 # The volume (cm3/mol) is
 #    Vm(T, pb, I) = 41.84 * (a1 * 0.1 + a2 * 100 / (2600 + pb)  + a3 / (T - 228) +
-#                            a4 * 1e4 / (2600 + pb) / (T - 228) - W * QBrn)
-#                   + z^2 / 2 * Av * f(I^0.5)
-#                   + (i1 + i2 / (T - 228) + i3 * (T - 228)) * I^i4
+#			    a4 * 1e4 / (2600 + pb) / (T - 228) - W * QBrn)
+#		   + z^2 / 2 * Av * f(I^0.5)
+#		   + (i1 + i2 / (T - 228) + i3 * (T - 228)) * I^i4
 #   Volumina at I = 0 are obtained using supcrt92 formulas (Johnson et al., 1992, CG 18, 899).
 #   41.84 transforms cal/bar/mol into cm3/mol.
 #   pb is pressure in bar.
 #   W * QBrn is the energy of solvation, calculated from W and the pressure dependence of the Born equation,
-#     W is fitted on measured solution densities.
+#	W is fitted on measured solution densities.
 #   z is charge of the solute species.
 #   Av is the Debye-H�ckel limiting slope (DH_AV in PHREEQC basic).
 #   a0 is the ion-size parameter in the extended Debye-H�ckel equation:
-#     f(I^0.5) = I^0.5 / (1 + a0 * DH_B * I^0.5),
-#     a0 = -gamma x for cations, = 0 for anions.
+#	f(I^0.5) = I^0.5 / (1 + a0 * DH_B * I^0.5),
+#	a0 = -gamma	  x for cations, = 0 for anions.
 # For details, consult ref. 1.
 # =============================================================================================
 # The viscosity is calculated with a (modified) Jones-Dole equation:
 #    viscos / viscos_0 = 1 + A Sum(0.5 z_i m_i) + fan (B_i m_i + D_i m_i n_i)
 # Parameters are for calculating the B and D terms:
 #    -viscosity 9.35e-2 -8.31e-2 2.487e-2 4.49e-4 2.01e-2 1.570    0
-#    #           b0       b1       b2      d1       d2      d3     tan
+#    #	   b0	  b1	  b2	 d1	  d2	 d3	tan
 #    z_i is absolute charge number, m_i is molality of i
 #    B_i = b0 + b1 exp(-b2 * tc)
 #    fan = (2 - tan V_i / V_Cl-), corrects for the volume of anions
@@ -1925,7 +1927,7 @@ END
 #    n_i = ((1 + fI)^d3 + ((z_i^2 + z_i) / 2 � m_i)d^3 / (2 + fI), fI is an ionic strength term.
 # For details, consult ref. 4.
 #
-# ref. 1: Appelo, Parkhurst and Post, 2014. Geochim. Cosmochim. Acta 125, 49�67. 
+# ref. 1: Appelo, Parkhurst and Post, 2014. Geochim. Cosmochim. Acta 125, 49�67.
 # ref. 2: Procedures from ref. 1 using data compiled by Lalibert�, 2009, J. Chem. Eng. Data 54, 1725.
 # ref. 3: Appelo, 2017, Cem. Concr. Res. 101, 102-113.
 # ref. 4: Appelo and Parkhurst in prep., for details see subroutine viscosity in transport.cpp

From d336cd6760372d79a1aac2537d80e2c68fbd3936 Mon Sep 17 00:00:00 2001
From: Scott R Charlton <charlton@usgs.gov>
Date: Mon, 4 Mar 2024 18:42:52 -0700
Subject: [PATCH 121/384] =?UTF-8?q?fixed=20=E2=80=98nullptr=E2=80=99=20was?=
 =?UTF-8?q?=20not=20declared=20in=20this=20scope=20on=20ubuntu-16.04?=
MIME-Version: 1.0
Content-Type: text/plain; charset=UTF-8
Content-Transfer-Encoding: 8bit

---
 phreeqcpp/common/Utils.cxx | 4 ++++
 1 file changed, 4 insertions(+)

diff --git a/phreeqcpp/common/Utils.cxx b/phreeqcpp/common/Utils.cxx
index 0e8d461a..44f77b17 100644
--- a/phreeqcpp/common/Utils.cxx
+++ b/phreeqcpp/common/Utils.cxx
@@ -16,6 +16,10 @@
 #  define nullptr NULL
 #endif
 
+#if __cplusplus < 201103L // Check if C++ standard is pre-C++11
+#  define nullptr NULL
+#endif
+
 #if defined(PHREEQCI_GUI)
 #ifdef _DEBUG
 #define new DEBUG_NEW

From 79518deebc2b5fb3990fbd0481ca264f36904179 Mon Sep 17 00:00:00 2001
From: Scott R Charlton <charlton@usgs.gov>
Date: Mon, 4 Mar 2024 18:42:52 -0700
Subject: [PATCH 122/384] =?UTF-8?q?fixed=20=E2=80=98nullptr=E2=80=99=20was?=
 =?UTF-8?q?=20not=20declared=20in=20this=20scope=20on=20ubuntu-16.04?=
MIME-Version: 1.0
Content-Type: text/plain; charset=UTF-8
Content-Transfer-Encoding: 8bit

---
 phreeqcpp/common/Utils.cxx | 4 ++++
 1 file changed, 4 insertions(+)

diff --git a/phreeqcpp/common/Utils.cxx b/phreeqcpp/common/Utils.cxx
index 0e8d461a..44f77b17 100644
--- a/phreeqcpp/common/Utils.cxx
+++ b/phreeqcpp/common/Utils.cxx
@@ -16,6 +16,10 @@
 #  define nullptr NULL
 #endif
 
+#if __cplusplus < 201103L // Check if C++ standard is pre-C++11
+#  define nullptr NULL
+#endif
+
 #if defined(PHREEQCI_GUI)
 #ifdef _DEBUG
 #define new DEBUG_NEW

From 2294b1ed915348c6baa2a44556796c539d6bb2bf Mon Sep 17 00:00:00 2001
From: Scott R Charlton <charlton@usgs.gov>
Date: Mon, 4 Mar 2024 19:11:28 -0700
Subject: [PATCH 123/384] Try this to fix warning on Darwin

---
 phreeqcpp/common/Utils.cxx | 4 +++-
 1 file changed, 3 insertions(+), 1 deletion(-)

diff --git a/phreeqcpp/common/Utils.cxx b/phreeqcpp/common/Utils.cxx
index 44f77b17..6738fa9d 100644
--- a/phreeqcpp/common/Utils.cxx
+++ b/phreeqcpp/common/Utils.cxx
@@ -17,7 +17,9 @@
 #endif
 
 #if __cplusplus < 201103L // Check if C++ standard is pre-C++11
-#  define nullptr NULL
+#  ifndef nullptr
+#    define nullptr NULL
+#  endif
 #endif
 
 #if defined(PHREEQCI_GUI)

From 64e51c1d13711fd636fc9df7532d21d3584b52aa Mon Sep 17 00:00:00 2001
From: Scott R Charlton <charlton@usgs.gov>
Date: Mon, 4 Mar 2024 19:11:28 -0700
Subject: [PATCH 124/384] Try this to fix warning on Darwin

---
 phreeqcpp/common/Utils.cxx | 4 +++-
 1 file changed, 3 insertions(+), 1 deletion(-)

diff --git a/phreeqcpp/common/Utils.cxx b/phreeqcpp/common/Utils.cxx
index 44f77b17..6738fa9d 100644
--- a/phreeqcpp/common/Utils.cxx
+++ b/phreeqcpp/common/Utils.cxx
@@ -17,7 +17,9 @@
 #endif
 
 #if __cplusplus < 201103L // Check if C++ standard is pre-C++11
-#  define nullptr NULL
+#  ifndef nullptr
+#    define nullptr NULL
+#  endif
 #endif
 
 #if defined(PHREEQCI_GUI)

From 0ebad0eedcbb952d1411042592b4081823abdbf5 Mon Sep 17 00:00:00 2001
From: Darth Vader <darth@empire.com>
Date: Tue, 5 Mar 2024 15:42:26 +0000
Subject: [PATCH 125/384] Squashed 'phreeqcpp/' changes from 9925ceb..87919a0
MIME-Version: 1.0
Content-Type: text/plain; charset=UTF-8
Content-Transfer-Encoding: 8bit

87919a0 Merge commit 'b397d9d56c7985fddac5b7dbe8cd3c63152bf033'
b397d9d Squashed 'common/' changes from 11183a1..6abe004
a25b00d Try this to fix warning on Darwin
a2f6386 fixed ‘nullptr’ was not declared in this scope on ubuntu-16.04

git-subtree-dir: phreeqcpp
git-subtree-split: 87919a001bdcde90d6559f597b06586d0d5015fd
---
 common/Utils.cxx | 6 ++++++
 1 file changed, 6 insertions(+)

diff --git a/common/Utils.cxx b/common/Utils.cxx
index 0e8d461a..6738fa9d 100644
--- a/common/Utils.cxx
+++ b/common/Utils.cxx
@@ -16,6 +16,12 @@
 #  define nullptr NULL
 #endif
 
+#if __cplusplus < 201103L // Check if C++ standard is pre-C++11
+#  ifndef nullptr
+#    define nullptr NULL
+#  endif
+#endif
+
 #if defined(PHREEQCI_GUI)
 #ifdef _DEBUG
 #define new DEBUG_NEW

From 3318883ec15dc90e0a61c01f6c374293cfba14a5 Mon Sep 17 00:00:00 2001
From: David Parkhurst <dlparkhurst@gmail.com>
Date: Fri, 15 Mar 2024 14:54:17 -0600
Subject: [PATCH 126/384] Tony's Mar 15, changes.

---
 Amm.dat | 332 +++++++++++++++++++++++++++++++++++++++++++-------------
 1 file changed, 257 insertions(+), 75 deletions(-)

diff --git a/Amm.dat b/Amm.dat
index 4a118abd..23e7317b 100644
--- a/Amm.dat
+++ b/Amm.dat
@@ -1,4 +1,3 @@
-# with Falkenhage, a in ka from change in vm with T, P, I
 # PHREEQC.DAT for calculating temperature and pressure dependence of reactions, and the specific conductance and viscosity of the solution. Based on:
 #   diffusion coefficients and molal volumina of aqueous species, solubility and volume of minerals, and critical temperatures and pressures of gases in Peng-Robinson's EOS.
 # Details are given at the end of this file.
@@ -62,59 +61,58 @@ Ntg	     Ntg	 0	 Ntg		  28.0134 # N2 gas
 
 SOLUTION_SPECIES
 H+ = H+
-	-gamma  9.0	0
+	-gamma	9.0     0
 	-viscosity  9.35e-2  -8.31e-2  2.487e-2  4.49e-4  2.01e-2  1.570 # for viscosity parameters see ref. 4
-	-dw	9.31e-9  742  15.0  1  2.353  24.01 # The dw parameters are defined in ref. 3.
+	-dw	9.31e-9  838  16.315  0.809  2.376  24.01 # The dw parameters are defined in ref. 3.
 #		Dw(25 C) dw_T  a    a2  visc   a3
-# Dw(TK) = 9.31e-9 * exp(742 / TK - 742 / 298.15) * viscos_0_25 / viscos_0_tc * (viscos_0_tc / viscos)^2.353
+# Dw(TK) = 9.31e-9 * exp(838 / TK - 838 / 298.15) * viscos_0_25 / viscos_0_tc * (viscos_0_tc / viscos)^2.353
 
 # a = DH ion size, a2 = exponent, visc = viscosity exponent, a3(H+) = 24.01 = new dw calculation from A.D. 2024
-# a3 > 5 or a3 = 0 or not defined ? ka = DH_B * a * (1 + (vm - v0) / 5.2)^a2 * mu^0.5  (a3 = 5.2 = default, can be changed) in Falkenhagen's eqn.
-# a3 = -10 ? ka = DH_B * a * mu^a2 in Falkenhagen's eqn.  (Define a3 = -10), in CO3-2 and HCO3-, SO4-2 + cplxs
-# -5 < a3 < 5 ? ka = DH_B * a2 * mu^0.5 / (1 + mu^a3), Appelo, 2017: Dw(I) = Dw(TK) * exp(-a * DH_A * z * sqrt_mu / (1 + ka))
+# a3 > 5 or a3 = 0 or not defined ? ka = DH_B * a * (1 + (vm - v0))^a2 * mu^0.5, in Debye-Onsager eqn.
+# a3 = -10 ? ka = DH_B * a * mu^a2  (Define a3 = -10) (not used in this database.)
+# -3 < a3 < 4 ? ka = DH_B * a2 * mu^0.5 / (1 + mu^a3), Appelo, 2017: Dw(I) = Dw(TK) * exp(-a * DH_A * z * sqrt_mu / (1 + ka)) (Sr+2 in this database)
 e- = e-
 H2O = H2O
 	-dw	2.299e-9  -254
 # H2O + 0.01e- = H2O-0.01; -log_k -9 # aids convergence
 Li+ = Li+
-	-gamma  6.0	0 # The apparent volume parameters for Vm are defined in ref. 1 & 2
+	-gamma	6.0     0 # The apparent volume parameters are defined in ref. 1 & 2
 	-Vm	-0.419  -0.069  13.16  -2.78  0.416  0  0.296  -12.4  -2.74e-3  1.26 # ref. 2 and Ellis, 1968, J. Chem. Soc. A, 1138
 	-viscosity  0.162  -2.45e-2  3.73e-2  9.7e-4  8.1e-4  2.087 # < 10 M LiCl
-	-dw	1.03e-9  -23  4.063  5.488  3.0
+	-dw	1.03e-9  -14  4.03  0.8341  1.679
 Na+ = Na+
-	-gamma  4.0	0.075
-	-gamma  4.08 0.082 # halite solubility
+	-gamma	4.0     0.075
+	-gamma	4.08 0.082 # halite solubility
 	-Vm	2.28  -4.38  -4.1  -0.586  0.09  4  0.3  52  -3.33e-3  0.566
-# for calculating densities (rho) when I > 3...
-	# -Vm   2.28  -4.38  -4.1  -0.586  0.09  4  0.3  52  -3.33e-3  0.45
+	# -Vm   2.28  -4.38  -4.1  -0.586  0.09  4  0.3  52  -3.33e-3  0.45 # for densities (rho) when I > 3.
 	-viscosity  0.1387  -8.66e-2  1.25e-2  1.45e-2  7.5e-3  1.062
-	-dw	1.33e-9  -121  4.383  -2.798  0.6215
+	-dw	1.33e-9  75  3.627  0  0.7037
 K+ = K+
-	-gamma  3.5	0.015
+	-gamma	3.5     0.015
 	-Vm	3.322  -1.473  6.534  -2.712  9.06e-2  3.5  0  29.7  0  1
 	-viscosity  0.116  -0.191  1.52e-2  1.40e-2  2.59e-2  0.9028
-	-dw	1.96e-9  252  3.054  1.729  0.4706
+	-dw	1.96e-9  254  3.484  0  0.1964
 Mg+2 = Mg+2
-	-gamma  5.5	0.20
+	-gamma	5.5     0.20
 	-Vm	-1.410  -8.6  11.13  -2.39  1.332  5.5  1.29  -32.9  -5.86e-3  1
 	-viscosity  0.426  0  0  1.66e-3  4.32e-3  2.461
-	-dw	0.705e-9  35  11.92  -2.922  0.9631
+	-dw	0.705e-9  -4  5.569  0  1.047
 Ca+2 = Ca+2
-	-gamma  5.0	0.1650
-	-Vm	-0.3456  -7.252  6.149  -2.479  1.239  5  1.60  -57.1  -6.12e-3  1
+	-gamma	5.0     0.1650
+	-Vm     -0.3456  -7.252  6.149  -2.479  1.239  5  1.60  -57.1  -6.12e-3  1
 	-viscosity  0.359  -0.158  4.2e-2  1.5e-3  8.04e-3  2.30 # ref. 4, CaCl2 < 6 M
-	-dw	0.792e-9  -198  11.80  -2.745  0.9735
+	-dw	0.792e-9  34  5.411  0  1.046
 Sr+2 = Sr+2
-	-gamma  5.260   0.121
+	-gamma	5.260	0.121
 	-Vm	-1.57e-2  -10.15  10.18  -2.36  0.860  5.26  0.859  -27.0  -4.1e-3  1.97
 	-viscosity  0.472  -0.252  5.51e-3  3.67e-3  0  1.876
-	-dw	0.794e-9  66  25  -2.336  3.0
+	-dw	0.794e-9  160  0.680  0.767  1e-9  0.912
 Ba+2 = Ba+2
-	-gamma  5.0  0
-	-gamma  4.0  0.153 # Barite solubility
+	-gamma	5.0  0
+	-gamma	4.0  0.153 # Barite solubility
 	-Vm	2.063  -10.06  1.9534  -2.36  0.4218  5  1.58  -12.03  -8.35e-3  1
 	-viscosity  0.338  -0.227  1.39e-2  3.07e-2  0  0.768
-	-dw	0.848e-9  -47  22.67  -2.543  3.0
+	-dw	0.848e-9  174  10.53  0  3.0
 Fe+2 = Fe+2
 	-gamma  6.0	0
 	-Vm	-0.3255  -9.687  1.536  -2.379  0.3033  6  -4.21e-2  39.7  0  1
@@ -131,31 +129,31 @@ H4SiO4 = H4SiO4
 	-Vm	10.5  1.7  20  -2.7  0.1291 # supcrt + 2*H2O in a1
 	-dw	1.10e-9
 Cl- = Cl-
-	-gamma  3.5	0.015
-	-gamma  3.63  0.017 # cf. pitzer.dat
+	-gamma	3.5     0.015
+	-gamma	3.63  0.017 # cf. pitzer.dat
 	-Vm	4.465  4.801  4.325  -2.847  1.748  0  -0.331  20.16  0  1
-	-viscosity   0  0  0  0  0  0  1 # the reference solute
-	-dw	2.033e-9  164  3.214  0.6814  0.7554
+	-viscosity  0  0  0  0  0  0  1 # the reference solute
+	-dw	2.033e-9  216  3.160  0.2071  0.7432
 CO3-2 = CO3-2
-	-gamma  5.4	0
-	-Vm	5.65  -0.413  4.32e-2  -5.68  5.56  0  -0.97  150  -7.3e-3  0.866
-	-viscosity -0.307  0.461  6.91e-3  2.6e-4  -2.02e-2  1.666  -2.215
-	-dw	0.955e-9  -21  4.372  0.4288  0.7542  -10
+	-gamma	5.4	0
+	-Vm	6.09  -2.78  -0.405  -5.30  5.02  0  0.169  101  -1.38e-2  0.9316
+	-viscosity  -0.5  0.6521  5.44e-3  1.06e-3  -2.18e-2  1.208  -2.147
+	-dw	0.955e-9  -103  2.246  7.13e-2  0.3686
 SO4-2 = SO4-2
 	-gamma  5.0	-0.04
 	-Vm	-7.77  43.17  141.1  -42.45  3.794  1.40e-2  0  100.9  -5.713e-2  1.011e-4 # with analytical_expressions for log K of NaSO4-, KSO4- & MgSO4, 0 - 200 oC
 	-viscosity  -0.7887  0.813  1.86e-3   1.27e-3   -1.38e-2  4.668  -9.86e-2
-	-dw	1.07e-9  -3  35  0.3063  1e-9  -10
+	-dw	1.07e-9  -109  17
 NO3- = NO3-
-	-gamma  3.0	0
+	-gamma	3.0	0
 	-Vm	6.32  6.78  0  -3.06  0.346  0  0.93  0  -0.012  1
 	-viscosity  8.37e-2  -0.458  1.54e-2  0.340  1.79e-2  5.02e-2  0.7381
-	-dw	1.90e-9  150  1.281  0.3876  1e-9  -10
+	-dw	1.90e-9  104  1.11
 AmmH+ = AmmH+
-	-gamma  2.5	0
-	-Vm  4.837  2.345  5.522  -2.88 1.096  3  -1.456  75.0  7.17e-3  1
+	-gamma	2.5	0
+	-Vm	4.837  2.345  5.522  -2.88 1.096  3  -1.456  75.0  7.17e-3  1
 	-viscosity  9.9e-2  -0.159  1.36e-2  6.51e-3  3.21e-2  0.972
-	-dw	1.98e-9  -81  6.274  -4.118  -0.270
+	-dw	1.98e-9  178  3.747  0  1.220
 H3BO3 = H3BO3
 	-Vm 7.0643  8.8547  3.5844  -3.1451  -0.20  # supcrt
 	-dw	1.1e-9
@@ -164,15 +162,15 @@ PO4-3 = PO4-3
 	-Vm	1.24  -9.07  9.31  -2.4  5.61  0  0  0  -1.41e-2  1
 	-dw	0.612e-9
 F- = F-
-	-gamma  3.5	0
+	-gamma	3.5     0
 	-Vm	0.928  1.36  6.27  -2.84  1.84  0  0  -0.318  0  1
 	-viscosity  0  2.85e-2  1.35e-2  6.11e-2  4.38e-3  1.384  0.586
-	-dw	1.46e-9  11  4.659  -0.176  1e-9
+	-dw	1.46e-9  -36  4.352
 Br- = Br-
 	-gamma  3.0	0
 	-Vm	6.72  2.85  4.21  -3.14  1.38  0  -9.56e-2  7.08  -1.56e-3  1
 	-viscosity  -1.15e-2  -5.75e-2  5.72e-2  1.46e-2  0.116  0.9295  0.820
-	-dw	2.01e-9  121  5.939  -2.588  1e-9
+	-dw	2.01e-9  139  2.94  0  1.304
 Zn+2 = Zn+2
 	-gamma  5.0	0
 	-Vm	-1.96  -10.4  14.3  -2.35  1.46  5  -1.43  24  1.67e-2  1.11
@@ -206,10 +204,10 @@ H2Sg = H2Sg # H2S
 # aqueous species
 H2O = OH- + H+
 	-analytic  293.29227  0.1360833  -10576.913  -123.73158  0  -6.996455e-5
-	-gamma  3.5	0
+	-gamma	3.5	0
 	-Vm	-9.66  28.5  80.0 -22.9 1.89 0 1.09 0 0 1
 	-viscosity  -1.02e-1  0.189  9.4e-3  -4e-5  0  3.281  -2.053 # < 5 M Li,Na,KOH
-	-dw	5.27e-9  470  1.837  0.4096  0.3330
+	-dw	5.27e-9  478  0.8695
 2 H2O = O2 + 4 H+ + 4 e-
 	-log_k  -86.08
 	-delta_h 134.79 kcal
@@ -226,13 +224,12 @@ H+ + Cl- = HCl
 	-gamma  0  0.4256
 	-viscosity  0.921  -0.765  8.32e-3  8.25e-4  2.53e-3 4.223
 CO3-2 + H+ = HCO3-
-	-log_k  10.329; -delta_h  -3.561 kcal
+	-log_k  10.329;  -delta_h  -3.561 kcal
 	-analytic  107.8871  0.03252849  -5151.79  -38.92561  563713.9
-	-gamma  5.4	0
-	-Vm	6.64  4.47  7.27  -4.78  1.51  0  -2.91  202  3.33e-2  0.895
-	-viscosity  -1  1.059  -1.32e-2  8.98e-2  3.10e-2  -0.974  0.986
-	-dw	1.18e-9  -133  3.421  0.2629  1e-9  -10
-	# -dw	1.18e-9  -216  3.397  -9.20e-2  -0.5492  -10
+	-gamma  5.4  0
+	-Vm	10.26  -2.92  -12.58  -0.241  2.23  0  -5.49  320  2.83e-2  1.144
+	-viscosity  -0.6  1.366  -1.216e-2  0e-2  3.139e-2  -1.135  1.253
+	-dw	1.18e-9  -190  11.386
 CO3-2 + 2 H+ = CO2 + H2O
 	-log_k  16.681
 	-delta_h -5.738 kcal
@@ -251,10 +248,11 @@ CO3-2 + 10 H+ + 8 e- = CH4 + 3 H2O
 	-Vm	.01  -1.11  0  -1.85  -1.50 # Hnedkovsky et al., 1996, JCT 28, 125
 	-dw	1.85e-9
 SO4-2 + H+ = HSO4-
-	-log_k  1.988; -delta_h 3.85    kcal
+	-log_k	1.988;  -delta_h 3.85	kcal
 	-analytic  -56.889  0.006473  2307.9  19.8858
-	-Vm	8.2  9.2590  2.1108  -3.1618  1.1748  0  -0.3  15  0  1
-	-dw	1.2e-9  1027  25  1.681  1e-9  -10 # a (=25) * mu^1.681
+	-Vm	8.2 9.2590  2.1108  -3.1618 1.1748  0 -0.3 15 0 1
+	-viscosity  0.5  -6.97e-2  6.07e-2  1e-5  -0.1333  0.4865  0.7987
+	-dw	1.22e-9  1000  15.0  2.861
 HS- = S-2 + H+
 	-log_k  -12.918
 	-delta_h 12.1   kcal
@@ -309,11 +307,11 @@ AmmH+ = Amm + H+
 #	  -gamma  2.5	0
 #	  -Vm	4.837  2.345  5.522  -2.88 1.096  3  -1.456  75.0  7.17e-3  1
 AmmH+ + SO4-2 = AmmHSO4-
-	-gamma	6.0  -0.27
-	-log_k	1.27; 	-delta_h  4.9 kcal
-	-Vm	10.45  0  -12.26  0  2.578  0  12.67  0  -2.60e-2  0.3516
-	-viscosity  0.139  0  0  7.95e-3  2.73e-2  1.38  0.127
-	-dw	1.35e-9  500  25  3  1e-9  -10
+	-gamma	6.54	-0.08
+	-log_k	1.106;	-delta_h  4.30 kcal # 1.1311278E+01 kcal
+	-Vm	11.35  0  -7.6971  0  3.531  0  7.608  0  0  0.410
+	-viscosity  0.424  -0.641  0.108  7.3e-3  -3.39e-2  1.724  0.758
+	-dw	1.35e-9  500  12.50  3.0
 H3BO3 = H2BO3- + H+
 	-log_k  -9.24
 	-delta_h 3.224  kcal
@@ -420,7 +418,7 @@ SO4-2 + MgSO4 = Mg(SO4)2-2
 	-analytical_expression  0  -1.51e-3  0  0  8.604e4 # mean salt gamma from Pitzer.dat and epsomite/hexahydrite/kieserite solubilities, 0 - 200 oC
 	-Vm	27.34  -30  -26.79  0  1.75e-2  0  0.4148  -0.6003  0  0
 	-viscosity  -6.34e-2  5e-4  -5.09e-2  0.1974  1.65e-2  1.568  0
-	-dw	0.69e-9  -661  35  -0.7452  0.4817  -10
+	-dw	0.99e-9  -200  17  4  1.1758
 Mg+2 + PO4-3 = MgPO4-
 	-log_k  6.589
 	-delta_h 3.10   kcal
@@ -439,26 +437,19 @@ Mg+2 + F- = MgF+
 	-Vm	.6494  -6.1958  8.1852  -2.5229  .9706 4.5 # supcrt
 Na+ + OH- = NaOH
 	-log_k  -10 # remove this complex
-# Na+ + CO3-2 = NaCO3- # the CO3-2 cmplx is not necessary for the SC
-	# -log_k	1.27
-	# -delta_h 8.91 kcal
-	# -dw   1.2e-9  -400  1e-10  1e-10
-	# -Vm   3.812  0.196  20.0  -9.60  3.02  1e-5  2.65  0  2.54e-2  1
-	# -viscosity  0.104  -1.65  0.169  8.66e-2  2.60e-2  1.76  -0.90
 Na+ + HCO3- = NaHCO3
-	-log_k  -0.18; -delta_h  23 kJ
-	# -analytical_expression  0.1  -6.111e-3  -1600  2.794 # optimized with data in Appelo, 2015, Appl. Geochem. 55, 62�71.
-	-gamma  0  0.23
-	-Vm	11.58  0  0  0  1.894
-	-viscosity  1  -1.035  -4.78e-2  0.274  -6.27e-2  -4.17e-2  1.0
-	-dw	6.73e-10  -400  1e-10  1e-10
+	-log_k  -0.06; -delta_h  23 kJ
+	-gamma	0  0.1
+	-Vm	7.95  0  0  0  0.609
+	-viscosity  -4e-2  -2.717  1.67e-5
+	-dw	6.73e-10
 Na+ + SO4-2 = NaSO4-
-	-gamma 5.5 0
+	-gamma 5.5  0
 	-log_k	0.6; -delta_h -14.4 kJ
 	-analytical_expression  255.903  0.10057  0  -1.11138e2  -8.5983e5 # mirabilite/thenardite solubilities, 0 - 200 oC
 	-Vm	1e-5  20.45  0  -3.75  2.433  0  6.106  0  -1.05e-2  0.6604
 	-viscosity  -1.045  1.215  2.32e-4  4.82e-2  2.67e-2  1.634  0
-	-dw  0.85e-9  -100  35  2.643  0.4323  -10
+	-dw	1.13e-9  -98  13.13  0.627  0.6047
 Na+ + HPO4-2 = NaHPO4-
 	-log_k  0.29
 	-gamma  5.4	0
@@ -466,13 +457,18 @@ Na+ + HPO4-2 = NaHPO4-
 Na+ + F- = NaF
 	-log_k  -0.24
 	-Vm	2.7483  -1.0708  6.1709  -2.7347  -.030 # supcrt
+K+ + HCO3- = KHCO3
+	-log_k  -0.35;  -delta_h  12 kJ
+	-gamma	0  9.4e-3
+	-Vm	9.48  0  0  0  -0.542
+	-viscosity  0.7  -1.289  9e-2
 K+ + SO4-2 = KSO4-
 	-gamma	5.4  0.19
 	-log_k	0.6; -delta_h -10.4 kJ
 	-analytical_expression  -3.0246  9.986e-3  0  0   1.093e5 # arcanite solubility, 0 - 200 oC
 	-Vm	1e-5  -30  -113.5  21.88  1.5  0  114.0  0  -0.1241  2.281e-2
 	-viscosity  -0.4572  0.7833  7e-4  -1.014  4.60e-3  0.5757  -0.224
-	-dw	0.52e-9  300  35  1.110  0.8  -10
+	-dw	0.85e-9  200  10.66  0  1.80
 K+ + HPO4-2 = KHPO4-
 	-log_k  0.29
 	-gamma  5.4	0
@@ -1588,6 +1584,192 @@ Quartz
 50 SAVE moles * TIME
   -end
 
+#INCLUDE$ \phreeqc\database\kinetic_rates.dat
+# Loads subroutines for calculating mineral dissolution rates compiled by Palandri and Kharaka (2004), Sverdrup et al. (2019), and Hermanska et al., 2022, 2023.
+# Numbers can be copied from the tables in the publications; when unavailable enter -30 for log_k, 0 for exponents and 1 for other parameters.
+
+  # The data are entered in a KINETICS block with -parms, the 'parms' are stored in memory by the RATES block, and used by Calc_value("name").
+  # For example:
+
+    # KINETICS 1
+    # Albite_PK
+    # -formula NaAlSi3O8
+
+    # # parms affinity_factor m^2/mol roughness, lgkH  e_H  nH, lgkH2O e_H2O, lgkOH e_OH nOH
+    # # parm number        1       2          3,    4    5   6,      7     8,   9     10  11
+
+    # -parms    0 1 1,    -10.16 65.0 0.457,   -12.56 69.8,   -15.60 71.0 -0.572  # parms 4-11 from TABLE 13
+
+    # In the RATES block, the parms are stored in memory (put(parm(i), -99, i)), and retrieved by the subroutine calc_value("Palandri_rate"), as e.g. roughness = get(-99, 3).
+
+    # RATES
+    # Albite_PK # Palandri and Kharaka, 2004
+    # 10 if parm(1) = 1 then affinity = 1 else affinity = 1 - SR("Albite") : if affinity < parm(1) then SAVE 0 : END
+    # 20 put(affinity, -99, 1) # store number in memory
+    # 30 for i = 2 to 11 : put(parm(i), -99, i) : next i
+    # 40 SAVE calc_value("Palandri_rate")
+    # -end 
+
+# For an example file using the rates, see: kinetic_rates.phr from https://www.hydrochemistry.eu/exmpls/kin_silicates.html
+
+# References
+# Palandri, J.L. and Kharaka, J.K. (2004). A compilation of rate parameters of water-mineral interaction kinetics for application to geochemical modeling. USGS Open-File Report 2004-1068.
+# Sverdrup, H.U., Oelkers, E., Erlandsson Lampa, M., Belyazid, S., Kurz, D. and Akselsson, C. (2019). Reviews and Syntheses: weathering of silicate minerals in soils and watersheds: parameterization of the weathering kinetics module in the PROFILE and ForSAFE models. Biogeosciences Discuss. 1-58.
+# Hermansk�, M., Voigt, M.J., Marieni, C., Declercq, J. and Oelkers, E.H., 2022. A comprehensive and internally consistent mineral dissolution rate database: Part I: Primary silicate minerals and glasses. Chemical Geology, 597, p.120807
+# Hermansk�, M., Voigt, M.J., Marieni, C., Declercq, J. and Oelkers, E.H., 2023. A comprehensive and consistent mineral dissolution rate database: Part II: Secondary silicate minerals. Chemical Geology, p.121632.
+# Subroutines for calculating mineral dissolution rates from compilations by Palandri and Kharaka (2004), Sverdrup et al. (2019), and Hermanska et al., 2022, 2023.
+# Numbers can be copied from the tables in the publications; when unavailable enter -30 for log_k, 0 for exponents and 1 for other parameters.
+  # The data are entered in a KINETICS block with -parms. For example for the Albite rate of Palandri and Kharaka, Table 13:
+
+    # KINETICS 1
+    # Albite_PK
+    # -formula NaAlSi3O8
+
+    # # parms affinity_factor m^2/mol roughness, lgkH  e_H  nH, lgkH2O e_H2O, lgkOH e_OH nOH
+    # # parm number        1       2          3,    4    5   6,      7     8,   9     10  11
+
+    # -parms    0 1 1,    -10.16 65.0 0.457,   -12.56 69.8,   -15.60 71.0 -0.572  # parms 4-11 from TABLE 13
+
+    # In the RATES block, they are stored in memory, and retrieved by the subroutine calc_value("Palandri_rate").
+
+    # RATES
+    # Albite_PK # Palandri and Kharaka, 2004
+    # 10 if parm(1) = 1 then affinity = 1 else affinity = 1 - SR("Albite") : if affinity < parm(1) then SAVE 0 : END
+    # 20 put(affinity, -99, 1) # store value in memory
+    # 30 for i = 2 to 11 : put(parm(i), -99, i) : next i
+    # 40 SAVE calc_value("Palandri_rate")
+    # -end 
+
+# For an example file using the rates, see: kinetic_rates.phr in https://www.hydrochemistry.eu/exmpls/kin_silicates.html
+
+# References
+# Palandri, J.L. and Kharaka, J.K. (2004). A compilation of rate parameters of water-mineral interaction kinetics for application to geochemical modeling. USGS Open-File Report 2004-1068.
+# Sverdrup, H.U., Oelkers, E., Erlandsson Lampa, M., Belyazid, S., Kurz, D. and Akselsson, C. (2019). Reviews and Syntheses: weathering of silicate minerals in soils and watersheds: parameterization of the weathering kinetics module in the PROFILE and ForSAFE models. Biogeosciences Discuss. 1-58.
+# Hermansk�, M., Voigt, M.J., Marieni, C., Declercq, J. and Oelkers, E.H., 2022. A comprehensive and internally consistent mineral dissolution rate database: Part I: Primary silicate minerals and glasses. Chemical Geology, 597, p.120807
+# Hermansk�, M., Voigt, M.J., Marieni, C., Declercq, J. and Oelkers, E.H., 2023. A comprehensive and consistent mineral dissolution rate database: Part II: Secondary silicate minerals. Chemical Geology, p.121632.
+
+CALCULATE_VALUES
+Palandri_rate
+# in KINETICS, define 11 parms:
+# affinity_factor m^2/mol roughness, lgkH  e_H  nH, lgkH2O e_H2O, lgkOH e_OH nOH
+# parm number  1       2          3,    4    5   6,      7     8,   9     10  11
+10  affinity = get(-99, 1) # retrieve number from memory
+20 
+30  REM # specific area m2/mol, surface roughness
+40  sp_area  = get(-99, 2) : roughness = get(-99, 3) 
+50 
+60  REM # temperature factor, gas constant
+70  dif_temp = 1 / TK - 1 / 298 : R = 2.303 * 8.314e-3 : dT_R = dif_temp / R
+80  
+90  REM # rate by H+
+100 lgk_H    = get(-99, 4) : e_H = get(-99, 5) : nH = get(-99, 6)
+110 rate_H   = 10^(lgk_H - e_H * dT_R) * ACT("H+")^nH 
+120 
+130 REM # rate by hydrolysis
+140 lgk_H2O  = get(-99, 7) : e_H2O = get(-99, 8)
+150 rate_H2O = 10^(lgk_H2O - e_H2O * dT_R)
+160 
+170 REM # rate by OH-
+180 lgk_OH   = get(-99, 9) : e_OH = get(-99, 10) : nOH = get(-99, 11)
+190 rate_OH  = 10^(lgk_OH - e_OH * dT_R) * ACT("H+")^nOH
+200 
+210 rate     = rate_H + rate_H2O + rate_OH
+220 area     = sp_area * M0 * (M / M0)^0.67
+230 
+240 rate     = area * roughness * rate * affinity
+250 SAVE rate * TIME
+-end
+
+Sverdrup_rate
+# in KINETICS, define 34 parms:
+#          affinity m^2/mol roughness, temperature_factors (TABLE 4): e_H e_H2O e_CO2 e_OA e_OH,\
+# (TABLE 3): pkH  nH yAl CAl xBC CBC,   pKH2O yAl CAl xBC CBC zSi CSi,  pKCO2 nCO2  pkOrg nOrg COrg, pkOH wOH yAl CAl xBC CBC zSi CSi
+10  affinity = get(-99, 1)
+20 
+30  REM # specific area m2/mol, surface roughness
+40  sp_area = get(-99, 2) : roughness = get(-99, 3) 
+50 
+60  REM # temperature factors
+70  dif_temp = 1 / TK - 1 / 281
+80  e_H = get(-99, 4) : e_H2O = get(-99, 5) : e_CO2 = get(-99, 6) : e_OA = get(-99, 7) : e_OH = get(-99, 8) 
+90  
+100 BC       = ACT("Na+") + ACT("K+") + ACT("Mg+2") + ACT("Ca+2")
+110 aAl      = act("Al+3")
+120 aSi      = act("H4SiO4")
+130 R        = tot("OrganicMatter")
+140 
+150 REM # rate by H+
+160 pkH = get(-99, 9) : nH = get(-99, 10) : yAl = get(-99, 11) : CAl = get(-99, 12) : xBC = get(-99, 13) : CBC = get(-99, 14)
+170 pk_H     = pkH - 3 + e_H * dif_temp
+180 CAl      = CAl * 1e-6
+190 CBC      = CBC * 1e-6
+200 rate_H   = 10^-pk_H * ACT("H+")^nH / ((1 + aAl / CAl)^yAl * (1 + BC / CBC)^xBC)
+210 
+220 REM # rate by hydrolysis
+230 pkH2O = get(-99, 15) : yAl = get(-99, 16) : CAl = get(-99, 17) : xBC = get(-99, 18) : CBC = get(-99, 19) : zSi = get(-99, 20) : CSi = get(-99, 21)
+240 CAl      = CAl * 1e-6
+250 CBC      = CBC * 1e-6
+260 CSi      = CSi * 1e-6
+270 pk_H2O   = pkH2O - 3 + e_H2O * dif_temp
+280 rate_H2O = 10^-pk_H2O / ((1 + aAl / CAl)^yAl * (1 + BC / CBC)^xBC * (1 + aSi / CSi)^zSi)
+290 
+300 REM # rate by CO2
+310 pKCO2 = get(-99, 22) : nCO2 = get(-99, 23)
+320 pk_CO2   = pkCO2 - 3 + e_CO2 * dif_temp
+330 rate_CO2 = 10^-pk_CO2 * SR("CO2(g)")^nCO2
+340 
+350 REM # rate by Organic Acids
+360 pkOrg = get(-99, 24) : nOrg = get(-99, 25) : COrg = get(-99, 26)
+370 COrg     = COrg * 1e-6
+380 pk_Org   = pkOrg - 3 + e_OA * dif_temp
+390 rate_Org = 10^-pk_Org * (R / (1 + R / COrg))^nOrg
+400 
+410 REM # rate by OH-
+420 pkOH = get(-99, 27) : wOH = get(-99, 28) : yAl = get(-99, 29) : CAl = get(-99, 30) : xBC = get(-99, 31) : CBC = get(-99, 32) : zSi = get(-99, 33) : CSi = get(-99, 34)
+430 CAl      = CAl * 1e-6
+440 CBC      = CBC * 1e-6
+450 CSi      = CSi * 1e-6
+460 pk_OH    = pkOH - 3 + e_OH * dif_temp
+470 rate_OH  = 10^-pk_OH * ACT("OH-")^wOH / ((1 + aAl / CAl)^yAl * (1 + BC / CBC)^xBC * (1 + aSi / CSi)^zSi)# : print rate_OH
+480 
+490 rate     = rate_H + rate_H2O + rate_CO2 + rate_Org + rate_OH
+500 area     = sp_area * M0 * (M / M0)^0.67
+510 
+520 rate     = roughness * area * rate * affinity
+530 SAVE rate * TIME
+-end
+
+Hermanska_rate
+# in KINETICS, define 14 parms:
+# parms affinity m^2/mol roughness, (TABLE 2): (acid)logk25 Aa Ea na (neutral)logk25 Ab Eb (basic)logk25 Ac Ec nc
+# (Note that logk25 values are not used, they were transformed to A's.)
+10  affinity = get(-99, 1) # retrieve number from memory
+20 
+30  REM # specific area m2/mol, surface roughness
+40  sp_area  = get(-99, 2) : roughness = get(-99, 3) 
+50 
+60  REM # gas constant * Tk, act("H+")
+70  RT = 8.314e-3 * TK     : aH = act("H+")
+80  
+90  REM # rate by H+
+100 lgk_H    = get(-99, 4) : Aa = get(-99, 5) : e_H = get(-99, 6) : nH = get(-99, 7)
+110 rate_H   = Aa * exp(- e_H / RT) * aH^nH 
+120 
+130 REM # rate by hydrolysis
+140 lgk_H2O  = get(-99, 8) : Ab = get(-99, 9) : e_H2O = get(-99, 10)
+150 rate_H2O = Ab * exp(- e_H2O / RT)
+160 
+170 REM # rate by OH-
+180 lgk_OH   = get(-99, 11) : Ac = get(-99, 12) : e_OH = get(-99, 13) : nOH = get(-99, 14)
+190 rate_OH  = Ac * exp(- e_OH / RT) * aH^nOH
+200 
+210 rate     = rate_H + rate_H2O + rate_OH
+220 area     = sp_area * M0 * (M / M0)^0.67
+230 
+240 rate     = area * roughness * rate * affinity
+250 SAVE rate * TIME
+-end
+
 ###########
 #K-feldspar
 ###########

From bc1f8f86b2a9a9490b0db2a6bff3c5b77f562f57 Mon Sep 17 00:00:00 2001
From: David Parkhurst <dlparkhurst@gmail.com>
Date: Fri, 15 Mar 2024 15:16:12 -0600
Subject: [PATCH 127/384] Tony's changes Mar 15, 2024

---
 phreeqc.dat | 340 ++++++++++++++++++++++++++++++++++++++++------------
 1 file changed, 261 insertions(+), 79 deletions(-)

diff --git a/phreeqc.dat b/phreeqc.dat
index 061817a3..d86c7aad 100644
--- a/phreeqc.dat
+++ b/phreeqc.dat
@@ -1,4 +1,3 @@
-# with Falkenhage, a in ka from change in vm with T, P, I
 # PHREEQC.DAT for calculating temperature and pressure dependence of reactions, and the specific conductance and viscosity of the solution. Based on:
 #   diffusion coefficients and molal volumina of aqueous species, solubility and volume of minerals, and critical temperatures and pressures of gases in Peng-Robinson's EOS.
 # Details are given at the end of this file.
@@ -62,59 +61,58 @@ Ntg	     Ntg	 0	 Ntg		  28.0134 # N2 gas
 
 SOLUTION_SPECIES
 H+ = H+
-	-gamma  9.0	0
+	-gamma	9.0     0
 	-viscosity  9.35e-2  -8.31e-2  2.487e-2  4.49e-4  2.01e-2  1.570 # for viscosity parameters see ref. 4
-	-dw	9.31e-9  742  15.0  1  2.353  24.01 # The dw parameters are defined in ref. 3.
+	-dw	9.31e-9  838  16.315  0.809  2.376  24.01 # The dw parameters are defined in ref. 3.
 #		Dw(25 C) dw_T  a    a2  visc   a3
-# Dw(TK) = 9.31e-9 * exp(742 / TK - 742 / 298.15) * viscos_0_25 / viscos_0_tc * (viscos_0_tc / viscos)^2.353
+# Dw(TK) = 9.31e-9 * exp(838 / TK - 838 / 298.15) * viscos_0_25 / viscos_0_tc * (viscos_0_tc / viscos)^2.353
 
 # a = DH ion size, a2 = exponent, visc = viscosity exponent, a3(H+) = 24.01 = new dw calculation from A.D. 2024
-# a3 > 5 or a3 = 0 or not defined ? ka = DH_B * a * (1 + (vm - v0) / 5.2)^a2 * mu^0.5  (a3 = 5.2 = default, can be changed) in Falkenhagen's eqn.
-# a3 = -10 ? ka = DH_B * a * mu^a2 in Falkenhagen's eqn.  (Define a3 = -10), in CO3-2 and HCO3-, SO4-2 + cplxs
-# -5 < a3 < 5 ? ka = DH_B * a2 * mu^0.5 / (1 + mu^a3), Appelo, 2017: Dw(I) = Dw(TK) * exp(-a * DH_A * z * sqrt_mu / (1 + ka))
+# a3 > 5 or a3 = 0 or not defined ? ka = DH_B * a * (1 + (vm - v0))^a2 * mu^0.5, in Debye-Onsager eqn.
+# a3 = -10 ? ka = DH_B * a * mu^a2  (Define a3 = -10) (not used in this database.)
+# -3 < a3 < 4 ? ka = DH_B * a2 * mu^0.5 / (1 + mu^a3), Appelo, 2017: Dw(I) = Dw(TK) * exp(-a * DH_A * z * sqrt_mu / (1 + ka)) (Sr+2 in this database)
 e- = e-
 H2O = H2O
 	-dw	2.299e-9  -254
 # H2O + 0.01e- = H2O-0.01; -log_k -9 # aids convergence
 Li+ = Li+
-	-gamma  6.0	0 # The apparent volume parameters for Vm are defined in ref. 1 & 2
+	-gamma	6.0     0 # The apparent volume parameters are defined in ref. 1 & 2
 	-Vm	-0.419  -0.069  13.16  -2.78  0.416  0  0.296  -12.4  -2.74e-3  1.26 # ref. 2 and Ellis, 1968, J. Chem. Soc. A, 1138
 	-viscosity  0.162  -2.45e-2  3.73e-2  9.7e-4  8.1e-4  2.087 # < 10 M LiCl
-	-dw	1.03e-9  -23  4.063  5.488  3.0
+	-dw	1.03e-9  -14  4.03  0.8341  1.679
 Na+ = Na+
-	-gamma  4.0	0.075
-	-gamma  4.08 0.082 # halite solubility
+	-gamma	4.0     0.075
+	-gamma	4.08 0.082 # halite solubility
 	-Vm	2.28  -4.38  -4.1  -0.586  0.09  4  0.3  52  -3.33e-3  0.566
-# for calculating densities (rho) when I > 3...
-	# -Vm   2.28  -4.38  -4.1  -0.586  0.09  4  0.3  52  -3.33e-3  0.45
+	# -Vm   2.28  -4.38  -4.1  -0.586  0.09  4  0.3  52  -3.33e-3  0.45 # for densities (rho) when I > 3.
 	-viscosity  0.1387  -8.66e-2  1.25e-2  1.45e-2  7.5e-3  1.062
-	-dw	1.33e-9  -121  4.383  -2.798  0.6215
+	-dw	1.33e-9  75  3.627  0  0.7037
 K+ = K+
-	-gamma  3.5	0.015
+	-gamma	3.5     0.015
 	-Vm	3.322  -1.473  6.534  -2.712  9.06e-2  3.5  0  29.7  0  1
 	-viscosity  0.116  -0.191  1.52e-2  1.40e-2  2.59e-2  0.9028
-	-dw	1.96e-9  252  3.054  1.729  0.4706
+	-dw	1.96e-9  254  3.484  0  0.1964
 Mg+2 = Mg+2
-	-gamma  5.5	0.20
+	-gamma	5.5     0.20
 	-Vm	-1.410  -8.6  11.13  -2.39  1.332  5.5  1.29  -32.9  -5.86e-3  1
 	-viscosity  0.426  0  0  1.66e-3  4.32e-3  2.461
-	-dw	0.705e-9  35  11.92  -2.922  0.9631
+	-dw	0.705e-9  -4  5.569  0  1.047
 Ca+2 = Ca+2
-	-gamma  5.0	0.1650
-	-Vm	-0.3456  -7.252  6.149  -2.479  1.239  5  1.60  -57.1  -6.12e-3  1
+	-gamma	5.0     0.1650
+	-Vm     -0.3456  -7.252  6.149  -2.479  1.239  5  1.60  -57.1  -6.12e-3  1
 	-viscosity  0.359  -0.158  4.2e-2  1.5e-3  8.04e-3  2.30 # ref. 4, CaCl2 < 6 M
-	-dw	0.792e-9  -198  11.80  -2.745  0.9735
+	-dw	0.792e-9  34  5.411  0  1.046
 Sr+2 = Sr+2
-	-gamma  5.260   0.121
+	-gamma	5.260	0.121
 	-Vm	-1.57e-2  -10.15  10.18  -2.36  0.860  5.26  0.859  -27.0  -4.1e-3  1.97
 	-viscosity  0.472  -0.252  5.51e-3  3.67e-3  0  1.876
-	-dw	0.794e-9  66  25  -2.336  3.0
+	-dw	0.794e-9  160  0.680  0.767  1e-9  0.912
 Ba+2 = Ba+2
-	-gamma  5.0  0
-	-gamma  4.0  0.153 # Barite solubility
+	-gamma	5.0  0
+	-gamma	4.0  0.153 # Barite solubility
 	-Vm	2.063  -10.06  1.9534  -2.36  0.4218  5  1.58  -12.03  -8.35e-3  1
 	-viscosity  0.338  -0.227  1.39e-2  3.07e-2  0  0.768
-	-dw	0.848e-9  -47  22.67  -2.543  3.0
+	-dw	0.848e-9  174  10.53  0  3.0
 Fe+2 = Fe+2
 	-gamma  6.0	0
 	-Vm	-0.3255  -9.687  1.536  -2.379  0.3033  6  -4.21e-2  39.7  0  1
@@ -131,31 +129,31 @@ H4SiO4 = H4SiO4
 	-Vm	10.5  1.7  20  -2.7  0.1291 # supcrt + 2*H2O in a1
 	-dw	1.10e-9
 Cl- = Cl-
-	-gamma  3.5	0.015
-	-gamma  3.63  0.017 # cf. pitzer.dat
+	-gamma	3.5     0.015
+	-gamma	3.63  0.017 # cf. pitzer.dat
 	-Vm	4.465  4.801  4.325  -2.847  1.748  0  -0.331  20.16  0  1
-	-viscosity   0  0  0  0  0  0  1 # the reference solute
-	-dw	2.033e-9  164  3.214  0.6814  0.7554
+	-viscosity  0  0  0  0  0  0  1 # the reference solute
+	-dw	2.033e-9  216  3.160  0.2071  0.7432
 CO3-2 = CO3-2
-	-gamma  5.4	0
-	-Vm	5.65  -0.413  4.32e-2  -5.68  5.56  0  -0.97  150  -7.3e-3  0.866
-	-viscosity -0.307  0.461  6.91e-3  2.6e-4  -2.02e-2  1.666  -2.215
-	-dw	0.955e-9  -21  4.372  0.4288  0.7542  -10
+	-gamma	5.4	0
+	-Vm	6.09  -2.78  -0.405  -5.30  5.02  0  0.169  101  -1.38e-2  0.9316
+	-viscosity  -0.5  0.6521  5.44e-3  1.06e-3  -2.18e-2  1.208  -2.147
+	-dw	0.955e-9  -103  2.246  7.13e-2  0.3686
 SO4-2 = SO4-2
 	-gamma  5.0	-0.04
 	-Vm	-7.77  43.17  141.1  -42.45  3.794  1.40e-2  0  100.9  -5.713e-2  1.011e-4 # with analytical_expressions for log K of NaSO4-, KSO4- & MgSO4, 0 - 200 oC
 	-viscosity  -0.7887  0.813  1.86e-3   1.27e-3   -1.38e-2  4.668  -9.86e-2
-	-dw	1.07e-9  -3  35  0.3063  1e-9  -10
+	-dw	1.07e-9  -109  17
 NO3- = NO3-
-	-gamma  3.0	0
+	-gamma	3.0	0
 	-Vm	6.32  6.78  0  -3.06  0.346  0  0.93  0  -0.012  1
 	-viscosity  8.37e-2  -0.458  1.54e-2  0.340  1.79e-2  5.02e-2  0.7381
-	-dw	1.90e-9  150  1.281  0.3876  1e-9  -10
+	-dw	1.90e-9  104  1.11
 #AmmH+ = AmmH+
-#	-gamma  2.5	0
-#	-Vm  4.837  2.345  5.522  -2.88 1.096  3  -1.456  75.0  7.17e-3  1
+#	-gamma	2.5	0
+#	-Vm	4.837  2.345  5.522  -2.88 1.096  3  -1.456  75.0  7.17e-3  1
 #	-viscosity  9.9e-2  -0.159  1.36e-2  6.51e-3  3.21e-2  0.972
-#	-dw	1.98e-9  -81  6.274  -4.118  -0.270
+#	-dw	1.98e-9  178  3.747  0  1.220
 H3BO3 = H3BO3
 	-Vm 7.0643  8.8547  3.5844  -3.1451  -0.20  # supcrt
 	-dw	1.1e-9
@@ -164,15 +162,15 @@ PO4-3 = PO4-3
 	-Vm	1.24  -9.07  9.31  -2.4  5.61  0  0  0  -1.41e-2  1
 	-dw	0.612e-9
 F- = F-
-	-gamma  3.5	0
+	-gamma	3.5     0
 	-Vm	0.928  1.36  6.27  -2.84  1.84  0  0  -0.318  0  1
 	-viscosity  0  2.85e-2  1.35e-2  6.11e-2  4.38e-3  1.384  0.586
-	-dw	1.46e-9  11  4.659  -0.176  1e-9
+	-dw	1.46e-9  -36  4.352
 Br- = Br-
 	-gamma  3.0	0
 	-Vm	6.72  2.85  4.21  -3.14  1.38  0  -9.56e-2  7.08  -1.56e-3  1
 	-viscosity  -1.15e-2  -5.75e-2  5.72e-2  1.46e-2  0.116  0.9295  0.820
-	-dw	2.01e-9  121  5.939  -2.588  1e-9
+	-dw	2.01e-9  139  2.94  0  1.304
 Zn+2 = Zn+2
 	-gamma  5.0	0
 	-Vm	-1.96  -10.4  14.3  -2.35  1.46  5  -1.43  24  1.67e-2  1.11
@@ -206,10 +204,10 @@ H2Sg = H2Sg # H2S
 # aqueous species
 H2O = OH- + H+
 	-analytic  293.29227  0.1360833  -10576.913  -123.73158  0  -6.996455e-5
-	-gamma  3.5	0
+	-gamma	3.5	0
 	-Vm	-9.66  28.5  80.0 -22.9 1.89 0 1.09 0 0 1
 	-viscosity  -1.02e-1  0.189  9.4e-3  -4e-5  0  3.281  -2.053 # < 5 M Li,Na,KOH
-	-dw	5.27e-9  470  1.837  0.4096  0.3330
+	-dw	5.27e-9  478  0.8695
 2 H2O = O2 + 4 H+ + 4 e-
 	-log_k  -86.08
 	-delta_h 134.79 kcal
@@ -226,13 +224,12 @@ H+ + Cl- = HCl
 	-gamma  0  0.4256
 	-viscosity  0.921  -0.765  8.32e-3  8.25e-4  2.53e-3 4.223
 CO3-2 + H+ = HCO3-
-	-log_k  10.329; -delta_h  -3.561 kcal
+	-log_k  10.329;  -delta_h  -3.561 kcal
 	-analytic  107.8871  0.03252849  -5151.79  -38.92561  563713.9
-	-gamma  5.4	0
-	-Vm	6.64  4.47  7.27  -4.78  1.51  0  -2.91  202  3.33e-2  0.895
-	-viscosity  -1  1.059  -1.32e-2  8.98e-2  3.10e-2  -0.974  0.986
-	-dw	1.18e-9  -133  3.421  0.2629  1e-9  -10
-	# -dw	1.18e-9  -216  3.397  -9.20e-2  -0.5492  -10
+	-gamma  5.4  0
+	-Vm	10.26  -2.92  -12.58  -0.241  2.23  0  -5.49  320  2.83e-2  1.144
+	-viscosity  -0.6  1.366  -1.216e-2  0e-2  3.139e-2  -1.135  1.253
+	-dw	1.18e-9  -190  11.386
 CO3-2 + 2 H+ = CO2 + H2O
 	-log_k  16.681
 	-delta_h -5.738 kcal
@@ -251,10 +248,11 @@ CO3-2 + 10 H+ + 8 e- = CH4 + 3 H2O
 	-Vm	.01  -1.11  0  -1.85  -1.50 # Hnedkovsky et al., 1996, JCT 28, 125
 	-dw	1.85e-9
 SO4-2 + H+ = HSO4-
-	-log_k  1.988; -delta_h 3.85    kcal
+	-log_k	1.988;  -delta_h 3.85	kcal
 	-analytic  -56.889  0.006473  2307.9  19.8858
-	-Vm	8.2  9.2590  2.1108  -3.1618  1.1748  0  -0.3  15  0  1
-	-dw	1.2e-9  1027  25  1.681  1e-9  -10 # a (=25) * mu^1.681
+	-Vm	8.2 9.2590  2.1108  -3.1618 1.1748  0 -0.3 15 0 1
+	-viscosity  0.5  -6.97e-2  6.07e-2  1e-5  -0.1333  0.4865  0.7987
+	-dw	1.22e-9  1000  15.0  2.861
 HS- = S-2 + H+
 	-log_k  -12.918
 	-delta_h 12.1   kcal
@@ -296,14 +294,15 @@ NO3- + 2 H+ + 2 e- = NO2- + H2O
 	-delta_h -312.130 kcal
 	-Vm	7 # Pray et al., 1952, IEC 44. 1146
 	-dw	1.96e-9  -90 # Cadogan et al. 2014, JCED 59, 519
-#AmmH+ = Amm + H+
 NO3- + 10 H+ + 8 e- = NH4+ + 3 H2O
 	-log_k	119.077
 	-delta_h -187.055	kcal	
-	-gamma  2.5	0
-	-Vm  4.837  2.345  5.522  -2.88 1.096  3  -1.456  75.0  7.17e-3  1
+	-gamma	2.5	0
+	-Vm	4.837  2.345  5.522  -2.88 1.096  3  -1.456  75.0  7.17e-3  1
 	-viscosity  9.9e-2  -0.159  1.36e-2  6.51e-3  3.21e-2  0.972
-	-dw	1.98e-9  -81  6.274  -4.118  -0.270
+	-dw	1.98e-9  178  3.747  0  1.220
+
+#AmmH+ = Amm + H+
 NH4+ = NH3 + H+
 	-log_k  -9.252
 	-delta_h 12.48  kcal
@@ -318,11 +317,10 @@ NH4+ = NH3 + H+
 #	  -Vm	4.837  2.345  5.522  -2.88 1.096  3  -1.456  75.0  7.17e-3  1
 #AmmH+ + SO4-2 = AmmHSO4-
 NH4+ + SO4-2 = NH4SO4-
-	-gamma	6.0  -0.27
-	-log_k	1.27; 	-delta_h  4.9 kcal
-	-Vm	10.45  0  -12.26  0  2.578  0  12.67  0  -2.60e-2  0.3516
-	-viscosity  0.139  0  0  7.95e-3  2.73e-2  1.38  0.127
-	-dw	1.35e-9  500  25  3  1e-9  -10
+	-log_k	1.106;	-delta_h  4.30 kcal # 1.1311278E+01 kcal
+	-Vm	11.35  0  -7.6971  0  3.531  0  7.608  0  0  0.410
+	-viscosity  0.424  -0.641  0.108  7.3e-3  -3.39e-2  1.724  0.758
+	-dw	1.35e-9  500  12.50  3.0
 H3BO3 = H2BO3- + H+
 	-log_k  -9.24
 	-delta_h 3.224  kcal
@@ -429,7 +427,7 @@ SO4-2 + MgSO4 = Mg(SO4)2-2
 	-analytical_expression  0  -1.51e-3  0  0  8.604e4 # mean salt gamma from Pitzer.dat and epsomite/hexahydrite/kieserite solubilities, 0 - 200 oC
 	-Vm	27.34  -30  -26.79  0  1.75e-2  0  0.4148  -0.6003  0  0
 	-viscosity  -6.34e-2  5e-4  -5.09e-2  0.1974  1.65e-2  1.568  0
-	-dw	0.69e-9  -661  35  -0.7452  0.4817  -10
+	-dw	0.99e-9  -200  17  4  1.1758
 Mg+2 + PO4-3 = MgPO4-
 	-log_k  6.589
 	-delta_h 3.10   kcal
@@ -448,26 +446,19 @@ Mg+2 + F- = MgF+
 	-Vm	.6494  -6.1958  8.1852  -2.5229  .9706 4.5 # supcrt
 Na+ + OH- = NaOH
 	-log_k  -10 # remove this complex
-# Na+ + CO3-2 = NaCO3- # the CO3-2 cmplx is not necessary for the SC
-	# -log_k	1.27
-	# -delta_h 8.91 kcal
-	# -dw   1.2e-9  -400  1e-10  1e-10
-	# -Vm   3.812  0.196  20.0  -9.60  3.02  1e-5  2.65  0  2.54e-2  1
-	# -viscosity  0.104  -1.65  0.169  8.66e-2  2.60e-2  1.76  -0.90
 Na+ + HCO3- = NaHCO3
-	-log_k  -0.18; -delta_h  23 kJ
-	# -analytical_expression  0.1  -6.111e-3  -1600  2.794 # optimized with data in Appelo, 2015, Appl. Geochem. 55, 62�71.
-	-gamma  0  0.23
-	-Vm	11.58  0  0  0  1.894
-	-viscosity  1  -1.035  -4.78e-2  0.274  -6.27e-2  -4.17e-2  1.0
-	-dw	6.73e-10  -400  1e-10  1e-10
+	-log_k  -0.06; -delta_h  23 kJ
+	-gamma	0  0.1
+	-Vm	7.95  0  0  0  0.609
+	-viscosity  -4e-2  -2.717  1.67e-5
+	-dw	6.73e-10
 Na+ + SO4-2 = NaSO4-
-	-gamma 5.5 0
+	-gamma 5.5  0
 	-log_k	0.6; -delta_h -14.4 kJ
 	-analytical_expression  255.903  0.10057  0  -1.11138e2  -8.5983e5 # mirabilite/thenardite solubilities, 0 - 200 oC
 	-Vm	1e-5  20.45  0  -3.75  2.433  0  6.106  0  -1.05e-2  0.6604
 	-viscosity  -1.045  1.215  2.32e-4  4.82e-2  2.67e-2  1.634  0
-	-dw  0.85e-9  -100  35  2.643  0.4323  -10
+	-dw	1.13e-9  -98  13.13  0.627  0.6047
 Na+ + HPO4-2 = NaHPO4-
 	-log_k  0.29
 	-gamma  5.4	0
@@ -475,13 +466,18 @@ Na+ + HPO4-2 = NaHPO4-
 Na+ + F- = NaF
 	-log_k  -0.24
 	-Vm	2.7483  -1.0708  6.1709  -2.7347  -.030 # supcrt
+K+ + HCO3- = KHCO3
+	-log_k  -0.35;  -delta_h  12 kJ
+	-gamma	0  9.4e-3
+	-Vm	9.48  0  0  0  -0.542
+	-viscosity  0.7  -1.289  9e-2
 K+ + SO4-2 = KSO4-
 	-gamma	5.4  0.19
 	-log_k	0.6; -delta_h -10.4 kJ
 	-analytical_expression  -3.0246  9.986e-3  0  0   1.093e5 # arcanite solubility, 0 - 200 oC
 	-Vm	1e-5  -30  -113.5  21.88  1.5  0  114.0  0  -0.1241  2.281e-2
 	-viscosity  -0.4572  0.7833  7e-4  -1.014  4.60e-3  0.5757  -0.224
-	-dw	0.52e-9  300  35  1.110  0.8  -10
+	-dw	0.85e-9  200  10.66  0  1.80
 K+ + HPO4-2 = KHPO4-
 	-log_k  0.29
 	-gamma  5.4	0
@@ -1600,6 +1596,192 @@ Quartz
 50 SAVE moles * TIME
   -end
 
+#INCLUDE$ \phreeqc\database\kinetic_rates.dat
+# Loads subroutines for calculating mineral dissolution rates compiled by Palandri and Kharaka (2004), Sverdrup et al. (2019), and Hermanska et al., 2022, 2023.
+# Numbers can be copied from the tables in the publications; when unavailable enter -30 for log_k, 0 for exponents and 1 for other parameters.
+
+  # The data are entered in a KINETICS block with -parms, the 'parms' are stored in memory by the RATES block, and used by Calc_value("name").
+  # For example:
+
+    # KINETICS 1
+    # Albite_PK
+    # -formula NaAlSi3O8
+
+    # # parms affinity_factor m^2/mol roughness, lgkH  e_H  nH, lgkH2O e_H2O, lgkOH e_OH nOH
+    # # parm number        1       2          3,    4    5   6,      7     8,   9     10  11
+
+    # -parms    0 1 1,    -10.16 65.0 0.457,   -12.56 69.8,   -15.60 71.0 -0.572  # parms 4-11 from TABLE 13
+
+    # In the RATES block, the parms are stored in memory (put(parm(i), -99, i)), and retrieved by the subroutine calc_value("Palandri_rate"), as e.g. roughness = get(-99, 3).
+
+    # RATES
+    # Albite_PK # Palandri and Kharaka, 2004
+    # 10 if parm(1) = 1 then affinity = 1 else affinity = 1 - SR("Albite") : if affinity < parm(1) then SAVE 0 : END
+    # 20 put(affinity, -99, 1) # store number in memory
+    # 30 for i = 2 to 11 : put(parm(i), -99, i) : next i
+    # 40 SAVE calc_value("Palandri_rate")
+    # -end 
+
+# For an example file using the rates, see: kinetic_rates.phr from https://www.hydrochemistry.eu/exmpls/kin_silicates.html
+
+# References
+# Palandri, J.L. and Kharaka, J.K. (2004). A compilation of rate parameters of water-mineral interaction kinetics for application to geochemical modeling. USGS Open-File Report 2004-1068.
+# Sverdrup, H.U., Oelkers, E., Erlandsson Lampa, M., Belyazid, S., Kurz, D. and Akselsson, C. (2019). Reviews and Syntheses: weathering of silicate minerals in soils and watersheds: parameterization of the weathering kinetics module in the PROFILE and ForSAFE models. Biogeosciences Discuss. 1-58.
+# Hermansk�, M., Voigt, M.J., Marieni, C., Declercq, J. and Oelkers, E.H., 2022. A comprehensive and internally consistent mineral dissolution rate database: Part I: Primary silicate minerals and glasses. Chemical Geology, 597, p.120807
+# Hermansk�, M., Voigt, M.J., Marieni, C., Declercq, J. and Oelkers, E.H., 2023. A comprehensive and consistent mineral dissolution rate database: Part II: Secondary silicate minerals. Chemical Geology, p.121632.
+# Subroutines for calculating mineral dissolution rates from compilations by Palandri and Kharaka (2004), Sverdrup et al. (2019), and Hermanska et al., 2022, 2023.
+# Numbers can be copied from the tables in the publications; when unavailable enter -30 for log_k, 0 for exponents and 1 for other parameters.
+  # The data are entered in a KINETICS block with -parms. For example for the Albite rate of Palandri and Kharaka, Table 13:
+
+    # KINETICS 1
+    # Albite_PK
+    # -formula NaAlSi3O8
+
+    # # parms affinity_factor m^2/mol roughness, lgkH  e_H  nH, lgkH2O e_H2O, lgkOH e_OH nOH
+    # # parm number        1       2          3,    4    5   6,      7     8,   9     10  11
+
+    # -parms    0 1 1,    -10.16 65.0 0.457,   -12.56 69.8,   -15.60 71.0 -0.572  # parms 4-11 from TABLE 13
+
+    # In the RATES block, they are stored in memory, and retrieved by the subroutine calc_value("Palandri_rate").
+
+    # RATES
+    # Albite_PK # Palandri and Kharaka, 2004
+    # 10 if parm(1) = 1 then affinity = 1 else affinity = 1 - SR("Albite") : if affinity < parm(1) then SAVE 0 : END
+    # 20 put(affinity, -99, 1) # store value in memory
+    # 30 for i = 2 to 11 : put(parm(i), -99, i) : next i
+    # 40 SAVE calc_value("Palandri_rate")
+    # -end 
+
+# For an example file using the rates, see: kinetic_rates.phr in https://www.hydrochemistry.eu/exmpls/kin_silicates.html
+
+# References
+# Palandri, J.L. and Kharaka, J.K. (2004). A compilation of rate parameters of water-mineral interaction kinetics for application to geochemical modeling. USGS Open-File Report 2004-1068.
+# Sverdrup, H.U., Oelkers, E., Erlandsson Lampa, M., Belyazid, S., Kurz, D. and Akselsson, C. (2019). Reviews and Syntheses: weathering of silicate minerals in soils and watersheds: parameterization of the weathering kinetics module in the PROFILE and ForSAFE models. Biogeosciences Discuss. 1-58.
+# Hermansk�, M., Voigt, M.J., Marieni, C., Declercq, J. and Oelkers, E.H., 2022. A comprehensive and internally consistent mineral dissolution rate database: Part I: Primary silicate minerals and glasses. Chemical Geology, 597, p.120807
+# Hermansk�, M., Voigt, M.J., Marieni, C., Declercq, J. and Oelkers, E.H., 2023. A comprehensive and consistent mineral dissolution rate database: Part II: Secondary silicate minerals. Chemical Geology, p.121632.
+
+CALCULATE_VALUES
+Palandri_rate
+# in KINETICS, define 11 parms:
+# affinity_factor m^2/mol roughness, lgkH  e_H  nH, lgkH2O e_H2O, lgkOH e_OH nOH
+# parm number  1       2          3,    4    5   6,      7     8,   9     10  11
+10  affinity = get(-99, 1) # retrieve number from memory
+20 
+30  REM # specific area m2/mol, surface roughness
+40  sp_area  = get(-99, 2) : roughness = get(-99, 3) 
+50 
+60  REM # temperature factor, gas constant
+70  dif_temp = 1 / TK - 1 / 298 : R = 2.303 * 8.314e-3 : dT_R = dif_temp / R
+80  
+90  REM # rate by H+
+100 lgk_H    = get(-99, 4) : e_H = get(-99, 5) : nH = get(-99, 6)
+110 rate_H   = 10^(lgk_H - e_H * dT_R) * ACT("H+")^nH 
+120 
+130 REM # rate by hydrolysis
+140 lgk_H2O  = get(-99, 7) : e_H2O = get(-99, 8)
+150 rate_H2O = 10^(lgk_H2O - e_H2O * dT_R)
+160 
+170 REM # rate by OH-
+180 lgk_OH   = get(-99, 9) : e_OH = get(-99, 10) : nOH = get(-99, 11)
+190 rate_OH  = 10^(lgk_OH - e_OH * dT_R) * ACT("H+")^nOH
+200 
+210 rate     = rate_H + rate_H2O + rate_OH
+220 area     = sp_area * M0 * (M / M0)^0.67
+230 
+240 rate     = area * roughness * rate * affinity
+250 SAVE rate * TIME
+-end
+
+Sverdrup_rate
+# in KINETICS, define 34 parms:
+#          affinity m^2/mol roughness, temperature_factors (TABLE 4): e_H e_H2O e_CO2 e_OA e_OH,\
+# (TABLE 3): pkH  nH yAl CAl xBC CBC,   pKH2O yAl CAl xBC CBC zSi CSi,  pKCO2 nCO2  pkOrg nOrg COrg, pkOH wOH yAl CAl xBC CBC zSi CSi
+10  affinity = get(-99, 1)
+20 
+30  REM # specific area m2/mol, surface roughness
+40  sp_area = get(-99, 2) : roughness = get(-99, 3) 
+50 
+60  REM # temperature factors
+70  dif_temp = 1 / TK - 1 / 281
+80  e_H = get(-99, 4) : e_H2O = get(-99, 5) : e_CO2 = get(-99, 6) : e_OA = get(-99, 7) : e_OH = get(-99, 8) 
+90  
+100 BC       = ACT("Na+") + ACT("K+") + ACT("Mg+2") + ACT("Ca+2")
+110 aAl      = act("Al+3")
+120 aSi      = act("H4SiO4")
+130 R        = tot("OrganicMatter")
+140 
+150 REM # rate by H+
+160 pkH = get(-99, 9) : nH = get(-99, 10) : yAl = get(-99, 11) : CAl = get(-99, 12) : xBC = get(-99, 13) : CBC = get(-99, 14)
+170 pk_H     = pkH - 3 + e_H * dif_temp
+180 CAl      = CAl * 1e-6
+190 CBC      = CBC * 1e-6
+200 rate_H   = 10^-pk_H * ACT("H+")^nH / ((1 + aAl / CAl)^yAl * (1 + BC / CBC)^xBC)
+210 
+220 REM # rate by hydrolysis
+230 pkH2O = get(-99, 15) : yAl = get(-99, 16) : CAl = get(-99, 17) : xBC = get(-99, 18) : CBC = get(-99, 19) : zSi = get(-99, 20) : CSi = get(-99, 21)
+240 CAl      = CAl * 1e-6
+250 CBC      = CBC * 1e-6
+260 CSi      = CSi * 1e-6
+270 pk_H2O   = pkH2O - 3 + e_H2O * dif_temp
+280 rate_H2O = 10^-pk_H2O / ((1 + aAl / CAl)^yAl * (1 + BC / CBC)^xBC * (1 + aSi / CSi)^zSi)
+290 
+300 REM # rate by CO2
+310 pKCO2 = get(-99, 22) : nCO2 = get(-99, 23)
+320 pk_CO2   = pkCO2 - 3 + e_CO2 * dif_temp
+330 rate_CO2 = 10^-pk_CO2 * SR("CO2(g)")^nCO2
+340 
+350 REM # rate by Organic Acids
+360 pkOrg = get(-99, 24) : nOrg = get(-99, 25) : COrg = get(-99, 26)
+370 COrg     = COrg * 1e-6
+380 pk_Org   = pkOrg - 3 + e_OA * dif_temp
+390 rate_Org = 10^-pk_Org * (R / (1 + R / COrg))^nOrg
+400 
+410 REM # rate by OH-
+420 pkOH = get(-99, 27) : wOH = get(-99, 28) : yAl = get(-99, 29) : CAl = get(-99, 30) : xBC = get(-99, 31) : CBC = get(-99, 32) : zSi = get(-99, 33) : CSi = get(-99, 34)
+430 CAl      = CAl * 1e-6
+440 CBC      = CBC * 1e-6
+450 CSi      = CSi * 1e-6
+460 pk_OH    = pkOH - 3 + e_OH * dif_temp
+470 rate_OH  = 10^-pk_OH * ACT("OH-")^wOH / ((1 + aAl / CAl)^yAl * (1 + BC / CBC)^xBC * (1 + aSi / CSi)^zSi)# : print rate_OH
+480 
+490 rate     = rate_H + rate_H2O + rate_CO2 + rate_Org + rate_OH
+500 area     = sp_area * M0 * (M / M0)^0.67
+510 
+520 rate     = roughness * area * rate * affinity
+530 SAVE rate * TIME
+-end
+
+Hermanska_rate
+# in KINETICS, define 14 parms:
+# parms affinity m^2/mol roughness, (TABLE 2): (acid)logk25 Aa Ea na (neutral)logk25 Ab Eb (basic)logk25 Ac Ec nc
+# (Note that logk25 values are not used, they were transformed to A's.)
+10  affinity = get(-99, 1) # retrieve number from memory
+20 
+30  REM # specific area m2/mol, surface roughness
+40  sp_area  = get(-99, 2) : roughness = get(-99, 3) 
+50 
+60  REM # gas constant * Tk, act("H+")
+70  RT = 8.314e-3 * TK     : aH = act("H+")
+80  
+90  REM # rate by H+
+100 lgk_H    = get(-99, 4) : Aa = get(-99, 5) : e_H = get(-99, 6) : nH = get(-99, 7)
+110 rate_H   = Aa * exp(- e_H / RT) * aH^nH 
+120 
+130 REM # rate by hydrolysis
+140 lgk_H2O  = get(-99, 8) : Ab = get(-99, 9) : e_H2O = get(-99, 10)
+150 rate_H2O = Ab * exp(- e_H2O / RT)
+160 
+170 REM # rate by OH-
+180 lgk_OH   = get(-99, 11) : Ac = get(-99, 12) : e_OH = get(-99, 13) : nOH = get(-99, 14)
+190 rate_OH  = Ac * exp(- e_OH / RT) * aH^nOH
+200 
+210 rate     = rate_H + rate_H2O + rate_OH
+220 area     = sp_area * M0 * (M / M0)^0.67
+230 
+240 rate     = area * roughness * rate * affinity
+250 SAVE rate * TIME
+-end
+
 ###########
 #K-feldspar
 ###########

From 39130824b7146ae84d98998c961a2de0d2548fa8 Mon Sep 17 00:00:00 2001
From: David Parkhurst <dlparkhurst@gmail.com>
Date: Fri, 15 Mar 2024 15:29:35 -0600
Subject: [PATCH 128/384] Tony's changes Mar 15, 2024

---
 pitzer.dat | 68 ++++++++++++++++++++++++++----------------------------
 1 file changed, 33 insertions(+), 35 deletions(-)

diff --git a/pitzer.dat b/pitzer.dat
index 3de400ef..4d86d0da 100644
--- a/pitzer.dat
+++ b/pitzer.dat
@@ -36,47 +36,45 @@ Ntg		Ntg	0	Ntg		28.0134 # N2 gas
 SOLUTION_SPECIES
 H+ = H+
 	-viscosity  9.35e-2  -8.31e-2  2.487e-2  4.49e-4  2.01e-2  1.570 # for viscosity parameters see ref. 4
-	-dw	9.31e-9  721  6.094  0.8090  3.161  24.01 # The dw parameters are defined in ref. 3.
-#		Dw(25 C) dw_T   a     a2      visc   a3
-# Dw(TK) = 9.31e-9 * exp(721 / TK - 721 / 298.15) * viscos_0_25 / viscos_0_tc * (viscos_0_tc / viscos)^3.161
+	-dw	9.31e-9  823  5.314  0  3.0  24.01 # The dw parameters are # Dw(TK) = 9.31e-9 * exp(823 / TK - 823 / 298.15) * viscos_0_25 / viscos_0_tc * (viscos_0_tc / viscos)^3.0
 
 # a = DH ion size, a2 = exponent, visc = viscosity exponent, a3(H+) = 24.01 = new dw calculation from A.D. 2024
-# a3 > 5 or a3 = 0 or not defined ? ka = DH_B * a * (1 + (vm - v0) / 5.2)^a2 * mu^0.5  (a3 = 5.2 = default, can be changed) in Falkenhagen's eqn.
-# a3 = -10 ? ka = DH_B * a * mu^a2 in Falkenhagen's eqn.  (Define a3 = -10), in CO3-2 and HCO3-
+# a3 > 5 or a3 = 0 or not defined ? ka = DH_B * a * (1 + (vm - v0))^a2 * mu^0.5 in DHO eqn.
+# a3 = -10 ? ka = DH_B * a * mu^a2 in DHO.  (Define a3 = -10.)
 # -5 < a3 < 5 ? ka = DH_B * a2 * mu^0.5 / (1 + mu^a3), Appelo, 2017: Dw(I) = Dw(TK) * exp(-a * DH_A * z * sqrt_mu / (1 + ka))
 e- = e-
 H2O = H2O
 	-dw	2.299e-9  -254
 Li+ = Li+
 	-Vm	-0.419  -0.069  13.16  -2.78  0.416  0  0.296  -12.4  -2.74e-3  1.26 # The apparent volume parameters are defined in ref. 1 & 2. For Li+ additional data from Ellis, 1968, J. Chem. Soc. A, 1138
-	-viscosity  0.162  -2.41e-2  3.91e-2  9.6e-4  6.3e-4  2.094
-	-dw	1.03e-9  -3  4.050  5.511  3.0
+	-viscosity  0.162  -2.45e-2  3.73e-2  9.7e-4  8.1e-4  2.087 # < 10 M LiCl
+	-dw	1.03e-9  -14  4.03  0.8341  1.679
 Na+ = Na+
 	-Vm	2.28  -4.38  -4.1  -0.586  0.09  4  0.3  52  -3.33e-3  0.566
 # for calculating densities (rho) when I > 3...
-	# -Vm	2.28  -4.38  -4.1  -0.586  0.09  4  0.3  52  -3.33e-3  0.45
+	# -Vm   2.28  -4.38  -4.1  -0.586  0.09  4  0.3  52  -3.33e-3  0.45
 	-viscosity  0.1387  -8.66e-2  1.25e-2  1.45e-2  7.5e-3  1.062
-	-dw	1.33e-9  -116  4.386  -2.808  0.6212
+	-dw	1.33e-9  75  3.627  0  0.7037
 K+ = K+
-	-Vm	3.322  -1.473  6.534  -2.712  9.06e-2  3.5  0  29.7  0  1
+	-Vm     3.322  -1.473  6.534  -2.712  9.06e-2  3.5  0  29.7  0  1
 	-viscosity  0.116  -0.191  1.52e-2  1.40e-2  2.59e-2  0.9028
-	-dw	1.96e-9  258  3.048  1.746  0.4695
+	-dw	1.96e-9  254  3.484  0  0.1964
 Mg+2 = Mg+2
-	-Vm	-1.410  -8.6  11.13  -2.39  1.332  5.5  1.29  -32.9  -5.86e-3  1
+	-Vm     -1.410  -8.6  11.13  -2.39  1.332  5.5  1.29  -32.9  -5.86e-3  1
 	-viscosity  0.426  0  0  1.66e-3  4.32e-3  2.461
-	-dw	0.705e-9  48  11.92  -2.921  0.9631
+	-dw	0.705e-9  -4  5.569  0  1.047
 Ca+2 = Ca+2
-	-Vm	-0.3456  -7.252  6.149  -2.479  1.239  5  1.60  -57.1  -6.12e-3  1 # The apparent volume parameters are defined in ref. 1 & 2
+	-Vm     -0.3456  -7.252  6.149  -2.479  1.239  5  1.60  -57.1  -6.12e-3  1 # The apparent volume parameters are defined in ref. 1 & 2
 	-viscosity  0.359  -0.158  4.2e-2  1.5e-3  8.04e-3  2.30 # ref. 4, CaCl2 < 6 M
-	-dw	0.792e-9  -196  11.80  -2.743  0.9738
+	-dw	0.792e-9  34  5.411  0  1.046
 Sr+2 = Sr+2
-	-Vm	-1.57e-2  -10.15  10.18  -2.36  0.860  5.26  0.859  -27.0  -4.1e-3  1.97
+	-Vm  -1.57e-2  -10.15  10.18  -2.36  0.860  5.26  0.859  -27.0  -4.1e-3  1.97
 	-viscosity  0.472  -0.252  5.51e-3  3.67e-3  0  1.876
-	-dw	0.794e-9  80  25  -2.335  3.0
+	-dw	0.794e-9  160  0.680  0.767  1e-9  0.912
 Ba+2 = Ba+2
 	-Vm	2.063  -10.06  1.9534  -2.36  0.4218  5  1.58  -12.03  -8.35e-3  1
-	-viscosity  0.339  -0.226  1.38e-2  3.06e-2  0  0.768
-	-dw	0.848e-9  -35  22.78  -2.560  3.0
+	-viscosity  0.338  -0.227  1.39e-2  3.07e-2  0  0.768
+	-dw	0.848e-9  174  10.53  0  3.0
 Mn+2 = Mn+2
 	-Vm	-1.10  -8.03  4.08  -2.45  1.4  6  8.07  0  -1.51e-2  0.118 # ref. 2
 	-dw	0.688e-9
@@ -84,24 +82,24 @@ Fe+2 = Fe+2
 	-Vm	-0.3255  -9.687  1.536  -2.379  0.3033  6  -4.21e-2  39.7  0  1
 	-dw	0.719e-9
 Cl- = Cl-
-	-Vm	4.465  4.801  4.325  -2.847  1.748  0  -0.331  20.16  0  1
+	-Vm     4.465  4.801  4.325  -2.847  1.748  0  -0.331  20.16  0  1
 	-viscosity   0  0  0  0  0  0  1 # the reference solute
-	-dw	2.033e-9  154  3.209  0.6865  0.7555
+	-dw	2.033e-9  216  3.160  0.2071  0.7432
 CO3-2 = CO3-2
 	-Vm	8.569  -10.40  -19.38  3e-4  4.61  0  2.99  0  -3.23e-2  0.872
-	-viscosity  -0.117  0.303  1.60e-2  4.4e-4  -2.85e-2  1.432  -2.01
-	-dw	0.955e-9  17  4.219  0.3648  0.5628  -10
+	-viscosity  0  0.296  3.63e-2  2e-4  -1.90e-2  1.881  -1.754
+	-dw  0.955e-9  -60  2.257  0.1022  0.4136
 SO4-2 = SO4-2
 	-Vm  -7.77  43.17  141.1  -42.45  3.794  0.3377  -2.6556  352.2  1.647e-3  0.3786
 	-viscosity  -1.11e-2  0.1534  1.72e-2  4.45e-4  2.03e-2  2.986  0.248
-	-dw	1.07e-9  7  2.826  0.101  0.6919
+	-dw	1.07e-9  -68  0.3946  0.9106  0.8941
 B(OH)3 = B(OH)3
 	-Vm	7.0643   8.8547   3.5844   -3.1451 -.2000  # supcrt
 	-dw	1.1e-9
 Br- = Br-
-	-Vm	6.72  2.85  4.21  -3.14  1.38  0  -9.56e-2  7.08  -1.56e-3  1 # ref. 2
+	-Vm	6.72  2.85  4.21  -3.14  1.38  0  -9.56e-2  7.08  -1.56e-3  1
 	-viscosity  -1.16e-2  -5.23e-2  5.54e-2  1.22e-2  0.119  0.9969  0.818
-	-dw	2.01e-9  117  5.941  -2.583  1e-9
+	-dw	 2.01e-9  139  2.949  0  1.321
 H4SiO4 = H4SiO4
 	-Vm	10.5  1.7  20  -2.7  0.1291 # supcrt + 2*H2O in a1
 	-dw	1.10e-9
@@ -126,14 +124,13 @@ H2O = OH- + H+
 	-analytic  293.29227  0.1360833  -10576.913  -123.73158  0  -6.996455e-5
 	-Vm	-9.66  28.5  80.0 -22.9 1.89 0 1.09 0 0 1
 	-viscosity  -5.45e-2  0.142  1.45e-2  -3e-5  0  3.231  -1.791 # < 5 M Li,Na,KOH
-	-dw  5.27e-9  467  1.779  0.4280  0.3124
+ 	-dw  5.27e-9  491  1.851  0  0.3256
 CO3-2 + H+ = HCO3-
-	log_k	10.3393
-	delta_h -3.561  kcal
+	log_k	10.3393;  delta_h -3.561  kcal
 	-analytic    107.8975    0.03252849  -5151.79   -38.92561    563713.9
 	-Vm	9.463  -2.49  -11.92  0  1.63  0  0  130  0  0.691
-	-viscosity  -1  1.34  -5.06e-3  1.29e-2  1.81e-2  -1.306  1.08
-	-dw	1.18e-9  -133  3.421  0.2629  1e-9  -10
+	-viscosity  0  0.633  7.2e-3  0  0  0  1.087
+	-dw	1.18e-9  -108  9.955  0  1.4928
 CO3-2 + 2 H+ = CO2 + H2O
 	log_k	16.6767
 	delta_h	-5.738  kcal
@@ -141,10 +138,11 @@ CO3-2 + 2 H+ = CO2 + H2O
 	-Vm	7.29  0.92  2.07  -1.23  -1.60 # McBride et al. 2015, JCED 60, 171
 	-dw	1.92e-9  -120 # TK dependence from Cadogan et al. 2014, , JCED 59, 519
 SO4-2 + H+ = HSO4-
-	log_k	1.979; 	delta_h 4.91    kcal
-	-analytic   -5.3585   0.0183412   557.2461
-	-Vm	8.2 9.2590   2.1108   -3.1618 1.1748  0 -0.3 15 0 1
-	-dw	1.10e-9  165  25  0  1e-9   # a * Vm correction
+	-log_k	1.988;  -delta_h 3.85	kcal
+	-analytic   -56.889	0.006473	2307.9	19.8858
+	-Vm	8.2 9.2590  2.1108  -3.1618 1.1748  0 -0.3 15 0 1
+	-viscosity  3.29e-2  -4.86e-2  0.409  1e-5  4.23e-2  1.069  0.7371
+	-dw	0.731e-9  1e3  7.082  3.0  0.860
 H2Sg = HSg- + H+
 	log_k	-6.994
 	delta_h 5.30	kcal

From 5c6d1c5ab15b34ba3ed3daff4864925064141150 Mon Sep 17 00:00:00 2001
From: David Parkhurst <dlparkhurst@gmail.com>
Date: Fri, 15 Mar 2024 15:32:39 -0600
Subject: [PATCH 129/384] Tony's changes Mar 15, 2024

---
 kinetic_rates.dat | 18 +++++++++++++-----
 1 file changed, 13 insertions(+), 5 deletions(-)

diff --git a/kinetic_rates.dat b/kinetic_rates.dat
index 025e403a..6f9ae3e6 100644
--- a/kinetic_rates.dat
+++ b/kinetic_rates.dat
@@ -1,7 +1,6 @@
-# Subroutines for calculating mineral dissolution rates from Palandri and Kharaka (2004) and Sverdrup et al. (2019).
-# It facilitates to use the kinetic rates for various minerals compiled by these authors.
+# Subroutines for calculating mineral dissolution rates from compilations by Palandri and Kharaka (2004), Sverdrup et al. (2019), and Hermanska et al., 2022, 2023.
 # Numbers can be copied from the tables in the publications; when unavailable enter -30 for log_k, 0 for exponents and 1 for other parameters.
-  # The data are entered in a KINETICS block with -parms. For example:
+  # The data are entered in a KINETICS block with -parms. For example for the Albite rate of Palandri and Kharaka, Table 13:
 
     # KINETICS 1
     # Albite_PK
@@ -17,12 +16,12 @@
     # RATES
     # Albite_PK # Palandri and Kharaka, 2004
     # 10 if parm(1) = 1 then affinity = 1 else affinity = 1 - SR("Albite") : if affinity < parm(1) then SAVE 0 : END
-    # 20 put(affinity, -99, 1) # store number in memory
+    # 20 put(affinity, -99, 1) # store value in memory
     # 30 for i = 2 to 11 : put(parm(i), -99, i) : next i
     # 40 SAVE calc_value("Palandri_rate")
     # -end 
 
-# For an example file using the rates, see: kinetic_rates.phr
+# For an example file using the rates, see: kinetic_rates.phr in https://www.hydrochemistry.eu/exmpls/kin_silicates.html
 
 # References
 # Palandri, J.L. and Kharaka, J.K. (2004). A compilation of rate parameters of water-mineral interaction kinetics for application to geochemical modeling. USGS Open-File Report 2004-1068.
@@ -32,6 +31,9 @@
 
 CALCULATE_VALUES
 Palandri_rate
+# in KINETICS, define 11 parms:
+# affinity_factor m^2/mol roughness, lgkH  e_H  nH, lgkH2O e_H2O, lgkOH e_OH nOH
+# parm number  1       2          3,    4    5   6,      7     8,   9     10  11
 10  affinity = get(-99, 1) # retrieve number from memory
 20 
 30  REM # specific area m2/mol, surface roughness
@@ -60,6 +62,9 @@ Palandri_rate
 -end
 
 Sverdrup_rate
+# in KINETICS, define 34 parms:
+#          affinity m^2/mol roughness, temperature_factors (TABLE 4): e_H e_H2O e_CO2 e_OA e_OH,\
+# (TABLE 3): pkH  nH yAl CAl xBC CBC,   pKH2O yAl CAl xBC CBC zSi CSi,  pKCO2 nCO2  pkOrg nOrg COrg, pkOH wOH yAl CAl xBC CBC zSi CSi
 10  affinity = get(-99, 1)
 20 
 30  REM # specific area m2/mol, surface roughness
@@ -116,6 +121,9 @@ Sverdrup_rate
 -end
 
 Hermanska_rate
+# in KINETICS, define 14 parms:
+# parms affinity m^2/mol roughness, (TABLE 2): (acid)logk25 Aa Ea na (neutral)logk25 Ab Eb (basic)logk25 Ac Ec nc
+# (Note that logk25 values are not used, they were transformed to A's.)
 10  affinity = get(-99, 1) # retrieve number from memory
 20 
 30  REM # specific area m2/mol, surface roughness

From d18452f369eca8cdfa6a44bf1fc52d0524084141 Mon Sep 17 00:00:00 2001
From: David Parkhurst <dlparkhurst@gmail.com>
Date: Fri, 15 Mar 2024 23:20:47 -0600
Subject: [PATCH 130/384] All test cases run. Fixed CALCULATED_VALUES and RATES
 in Amm.dat and phreeqc.dat

---
 Amm.dat     | 111 ++++++++++++++++++++++++----------------------------
 phreeqc.dat | 111 ++++++++++++++++++++++++----------------------------
 2 files changed, 104 insertions(+), 118 deletions(-)

diff --git a/Amm.dat b/Amm.dat
index 23e7317b..569be7ef 100644
--- a/Amm.dat
+++ b/Amm.dat
@@ -1554,62 +1554,13 @@ SURFACE_SPECIES
 	Hfo_wOH + H4SiO4 = Hfo_wH2SiO4- + H+ + H2O  ; log_K  -3.22
 	Hfo_wOH + H4SiO4 = Hfo_wHSiO4-2 + 2H+ + H2O ; log_K -11.69
 
-RATES
 
-###########
-#Quartz
-###########
-#
-#######
-# Example of quartz kinetic rates block:
-#	  KINETICS
-#	  Quartz
-#		  -m0  158.8	 # 90 % Qu
-#		  -parms 0.146  1.5
-#		  -step 3.1536e8 in 10
-#		  -tol 1e-12
-
-Quartz
-  -start
-1  REM  Specific rate k from Rimstidt and Barnes, 1980, GCA 44,1683
-2  REM  k = 10^-13.7 mol/m2/s (25 C), Ea = 90 kJ/mol
-3  REM  sp. rate * parm(2) due to salts (Dove and Rimstidt, MSA Rev. 29, 259)
-4  REM  PARM(1) = Specific area of Quartz, m^2/mol Quartz
-5  REM  PARM(2) = salt correction: (1 + 1.5 * c_Na (mM)), < 35
-
-10 dif_temp = 1/TK - 1/298
-20 pk_w = 13.7 + 4700.4 * dif_temp
-40 moles = PARM(1) * M0 * PARM(2) * (M/M0)^0.67 * 10^-pk_w * (1 -  SR("Quartz"))
-#			  Integrate...
-50 SAVE moles * TIME
-  -end
+CALCULATE_VALUES
 
 #INCLUDE$ \phreeqc\database\kinetic_rates.dat
 # Loads subroutines for calculating mineral dissolution rates compiled by Palandri and Kharaka (2004), Sverdrup et al. (2019), and Hermanska et al., 2022, 2023.
 # Numbers can be copied from the tables in the publications; when unavailable enter -30 for log_k, 0 for exponents and 1 for other parameters.
 
-  # The data are entered in a KINETICS block with -parms, the 'parms' are stored in memory by the RATES block, and used by Calc_value("name").
-  # For example:
-
-    # KINETICS 1
-    # Albite_PK
-    # -formula NaAlSi3O8
-
-    # # parms affinity_factor m^2/mol roughness, lgkH  e_H  nH, lgkH2O e_H2O, lgkOH e_OH nOH
-    # # parm number        1       2          3,    4    5   6,      7     8,   9     10  11
-
-    # -parms    0 1 1,    -10.16 65.0 0.457,   -12.56 69.8,   -15.60 71.0 -0.572  # parms 4-11 from TABLE 13
-
-    # In the RATES block, the parms are stored in memory (put(parm(i), -99, i)), and retrieved by the subroutine calc_value("Palandri_rate"), as e.g. roughness = get(-99, 3).
-
-    # RATES
-    # Albite_PK # Palandri and Kharaka, 2004
-    # 10 if parm(1) = 1 then affinity = 1 else affinity = 1 - SR("Albite") : if affinity < parm(1) then SAVE 0 : END
-    # 20 put(affinity, -99, 1) # store number in memory
-    # 30 for i = 2 to 11 : put(parm(i), -99, i) : next i
-    # 40 SAVE calc_value("Palandri_rate")
-    # -end 
-
 # For an example file using the rates, see: kinetic_rates.phr from https://www.hydrochemistry.eu/exmpls/kin_silicates.html
 
 # References
@@ -1640,15 +1591,6 @@ Quartz
     # 40 SAVE calc_value("Palandri_rate")
     # -end 
 
-# For an example file using the rates, see: kinetic_rates.phr in https://www.hydrochemistry.eu/exmpls/kin_silicates.html
-
-# References
-# Palandri, J.L. and Kharaka, J.K. (2004). A compilation of rate parameters of water-mineral interaction kinetics for application to geochemical modeling. USGS Open-File Report 2004-1068.
-# Sverdrup, H.U., Oelkers, E., Erlandsson Lampa, M., Belyazid, S., Kurz, D. and Akselsson, C. (2019). Reviews and Syntheses: weathering of silicate minerals in soils and watersheds: parameterization of the weathering kinetics module in the PROFILE and ForSAFE models. Biogeosciences Discuss. 1-58.
-# Hermansk�, M., Voigt, M.J., Marieni, C., Declercq, J. and Oelkers, E.H., 2022. A comprehensive and internally consistent mineral dissolution rate database: Part I: Primary silicate minerals and glasses. Chemical Geology, 597, p.120807
-# Hermansk�, M., Voigt, M.J., Marieni, C., Declercq, J. and Oelkers, E.H., 2023. A comprehensive and consistent mineral dissolution rate database: Part II: Secondary silicate minerals. Chemical Geology, p.121632.
-
-CALCULATE_VALUES
 Palandri_rate
 # in KINETICS, define 11 parms:
 # affinity_factor m^2/mol roughness, lgkH  e_H  nH, lgkH2O e_H2O, lgkOH e_OH nOH
@@ -1770,6 +1712,36 @@ Hermanska_rate
 250 SAVE rate * TIME
 -end
 
+RATES
+
+###########
+#Quartz
+###########
+#
+#######
+# Example of quartz kinetic rates block:
+#	  KINETICS
+#	  Quartz
+#		  -m0  158.8	 # 90 % Qu
+#		  -parms 0.146  1.5
+#		  -step 3.1536e8 in 10
+#		  -tol 1e-12
+
+Quartz
+  -start
+1  REM  Specific rate k from Rimstidt and Barnes, 1980, GCA 44,1683
+2  REM  k = 10^-13.7 mol/m2/s (25 C), Ea = 90 kJ/mol
+3  REM  sp. rate * parm(2) due to salts (Dove and Rimstidt, MSA Rev. 29, 259)
+4  REM  PARM(1) = Specific area of Quartz, m^2/mol Quartz
+5  REM  PARM(2) = salt correction: (1 + 1.5 * c_Na (mM)), < 35
+
+10 dif_temp = 1/TK - 1/298
+20 pk_w = 13.7 + 4700.4 * dif_temp
+40 moles = PARM(1) * M0 * PARM(2) * (M/M0)^0.67 * 10^-pk_w * (1 -  SR("Quartz"))
+#			  Integrate...
+50 SAVE moles * TIME
+  -end
+
 ###########
 #K-feldspar
 ###########
@@ -2042,6 +2014,27 @@ Pyrolusite
 110 moles = 2e-3 * 6.98e-5 * (1 - sr_pl) * TIME
 200 SAVE moles * SOLN_VOL
   -end
+  
+Albite_PK # Palandri and Kharaka, 2004
+10 if parm(1) = 1 then affinity = 1 else affinity = 1 - SR("Albite") : if affinity < parm(1) then SAVE 0 : END
+20 put(affinity, -99, 1) # store value in memory
+30 for i = 2 to 11 : put(parm(i), -99, i) : next i
+40 SAVE calc_value("Palandri_rate")
+-end 
+
+Albite_Svd # Sverdrup, 2019
+10 if parm(1) = 1 then affinity = 1 else affinity = 1 - SR("Albite") : if affinity < parm(1) then SAVE 0 : END
+20 put(affinity, -99, 1)
+30 for i = 2 to 34 : put(parm(i), -99, i) : next i
+40 save calc_value("Sverdrup_rate")
+-end 
+
+Albite_Hermanska # Hermanska et al., 2022, 2023
+10 if parm(1) = 1 then affinity = 1 else affinity = 1 - SR("Albite") : if affinity < parm(1) then SAVE 0 : END
+20 put(affinity, -99, 1) # store value in memory
+30 for i = 2 to 14 : put(parm(i), -99, i) : next i
+40 SAVE calc_value("Hermanska_rate")
+-end 
 END
 # =============================================================================================
 #(a) means amorphous. (d) means disordered, or less crystalline. 
diff --git a/phreeqc.dat b/phreeqc.dat
index d86c7aad..d632cbd4 100644
--- a/phreeqc.dat
+++ b/phreeqc.dat
@@ -1566,62 +1566,13 @@ SURFACE_SPECIES
 	Hfo_wOH + H4SiO4 = Hfo_wH2SiO4- + H+ + H2O  ; log_K  -3.22
 	Hfo_wOH + H4SiO4 = Hfo_wHSiO4-2 + 2H+ + H2O ; log_K -11.69
 
-RATES
 
-###########
-#Quartz
-###########
-#
-#######
-# Example of quartz kinetic rates block:
-#	  KINETICS
-#	  Quartz
-#		  -m0  158.8	 # 90 % Qu
-#		  -parms 0.146  1.5
-#		  -step 3.1536e8 in 10
-#		  -tol 1e-12
-
-Quartz
-  -start
-1  REM  Specific rate k from Rimstidt and Barnes, 1980, GCA 44,1683
-2  REM  k = 10^-13.7 mol/m2/s (25 C), Ea = 90 kJ/mol
-3  REM  sp. rate * parm(2) due to salts (Dove and Rimstidt, MSA Rev. 29, 259)
-4  REM  PARM(1) = Specific area of Quartz, m^2/mol Quartz
-5  REM  PARM(2) = salt correction: (1 + 1.5 * c_Na (mM)), < 35
-
-10 dif_temp = 1/TK - 1/298
-20 pk_w = 13.7 + 4700.4 * dif_temp
-40 moles = PARM(1) * M0 * PARM(2) * (M/M0)^0.67 * 10^-pk_w * (1 -  SR("Quartz"))
-#			  Integrate...
-50 SAVE moles * TIME
-  -end
+CALCULATE_VALUES
 
 #INCLUDE$ \phreeqc\database\kinetic_rates.dat
 # Loads subroutines for calculating mineral dissolution rates compiled by Palandri and Kharaka (2004), Sverdrup et al. (2019), and Hermanska et al., 2022, 2023.
 # Numbers can be copied from the tables in the publications; when unavailable enter -30 for log_k, 0 for exponents and 1 for other parameters.
 
-  # The data are entered in a KINETICS block with -parms, the 'parms' are stored in memory by the RATES block, and used by Calc_value("name").
-  # For example:
-
-    # KINETICS 1
-    # Albite_PK
-    # -formula NaAlSi3O8
-
-    # # parms affinity_factor m^2/mol roughness, lgkH  e_H  nH, lgkH2O e_H2O, lgkOH e_OH nOH
-    # # parm number        1       2          3,    4    5   6,      7     8,   9     10  11
-
-    # -parms    0 1 1,    -10.16 65.0 0.457,   -12.56 69.8,   -15.60 71.0 -0.572  # parms 4-11 from TABLE 13
-
-    # In the RATES block, the parms are stored in memory (put(parm(i), -99, i)), and retrieved by the subroutine calc_value("Palandri_rate"), as e.g. roughness = get(-99, 3).
-
-    # RATES
-    # Albite_PK # Palandri and Kharaka, 2004
-    # 10 if parm(1) = 1 then affinity = 1 else affinity = 1 - SR("Albite") : if affinity < parm(1) then SAVE 0 : END
-    # 20 put(affinity, -99, 1) # store number in memory
-    # 30 for i = 2 to 11 : put(parm(i), -99, i) : next i
-    # 40 SAVE calc_value("Palandri_rate")
-    # -end 
-
 # For an example file using the rates, see: kinetic_rates.phr from https://www.hydrochemistry.eu/exmpls/kin_silicates.html
 
 # References
@@ -1652,15 +1603,6 @@ Quartz
     # 40 SAVE calc_value("Palandri_rate")
     # -end 
 
-# For an example file using the rates, see: kinetic_rates.phr in https://www.hydrochemistry.eu/exmpls/kin_silicates.html
-
-# References
-# Palandri, J.L. and Kharaka, J.K. (2004). A compilation of rate parameters of water-mineral interaction kinetics for application to geochemical modeling. USGS Open-File Report 2004-1068.
-# Sverdrup, H.U., Oelkers, E., Erlandsson Lampa, M., Belyazid, S., Kurz, D. and Akselsson, C. (2019). Reviews and Syntheses: weathering of silicate minerals in soils and watersheds: parameterization of the weathering kinetics module in the PROFILE and ForSAFE models. Biogeosciences Discuss. 1-58.
-# Hermansk�, M., Voigt, M.J., Marieni, C., Declercq, J. and Oelkers, E.H., 2022. A comprehensive and internally consistent mineral dissolution rate database: Part I: Primary silicate minerals and glasses. Chemical Geology, 597, p.120807
-# Hermansk�, M., Voigt, M.J., Marieni, C., Declercq, J. and Oelkers, E.H., 2023. A comprehensive and consistent mineral dissolution rate database: Part II: Secondary silicate minerals. Chemical Geology, p.121632.
-
-CALCULATE_VALUES
 Palandri_rate
 # in KINETICS, define 11 parms:
 # affinity_factor m^2/mol roughness, lgkH  e_H  nH, lgkH2O e_H2O, lgkOH e_OH nOH
@@ -1782,6 +1724,36 @@ Hermanska_rate
 250 SAVE rate * TIME
 -end
 
+RATES
+
+###########
+#Quartz
+###########
+#
+#######
+# Example of quartz kinetic rates block:
+#	  KINETICS
+#	  Quartz
+#		  -m0  158.8	 # 90 % Qu
+#		  -parms 0.146  1.5
+#		  -step 3.1536e8 in 10
+#		  -tol 1e-12
+
+Quartz
+  -start
+1  REM  Specific rate k from Rimstidt and Barnes, 1980, GCA 44,1683
+2  REM  k = 10^-13.7 mol/m2/s (25 C), Ea = 90 kJ/mol
+3  REM  sp. rate * parm(2) due to salts (Dove and Rimstidt, MSA Rev. 29, 259)
+4  REM  PARM(1) = Specific area of Quartz, m^2/mol Quartz
+5  REM  PARM(2) = salt correction: (1 + 1.5 * c_Na (mM)), < 35
+
+10 dif_temp = 1/TK - 1/298
+20 pk_w = 13.7 + 4700.4 * dif_temp
+40 moles = PARM(1) * M0 * PARM(2) * (M/M0)^0.67 * 10^-pk_w * (1 -  SR("Quartz"))
+#			  Integrate...
+50 SAVE moles * TIME
+  -end
+
 ###########
 #K-feldspar
 ###########
@@ -2054,6 +2026,27 @@ Pyrolusite
 110 moles = 2e-3 * 6.98e-5 * (1 - sr_pl) * TIME
 200 SAVE moles * SOLN_VOL
   -end
+  
+Albite_PK # Palandri and Kharaka, 2004
+10 if parm(1) = 1 then affinity = 1 else affinity = 1 - SR("Albite") : if affinity < parm(1) then SAVE 0 : END
+20 put(affinity, -99, 1) # store value in memory
+30 for i = 2 to 11 : put(parm(i), -99, i) : next i
+40 SAVE calc_value("Palandri_rate")
+-end 
+
+Albite_Svd # Sverdrup, 2019
+10 if parm(1) = 1 then affinity = 1 else affinity = 1 - SR("Albite") : if affinity < parm(1) then SAVE 0 : END
+20 put(affinity, -99, 1)
+30 for i = 2 to 34 : put(parm(i), -99, i) : next i
+40 save calc_value("Sverdrup_rate")
+-end 
+
+Albite_Hermanska # Hermanska et al., 2022, 2023
+10 if parm(1) = 1 then affinity = 1 else affinity = 1 - SR("Albite") : if affinity < parm(1) then SAVE 0 : END
+20 put(affinity, -99, 1) # store value in memory
+30 for i = 2 to 14 : put(parm(i), -99, i) : next i
+40 SAVE calc_value("Hermanska_rate")
+-end 
 END
 # =============================================================================================
 #(a) means amorphous. (d) means disordered, or less crystalline. 

From 22eb9506866dbce35ae69811760e51e5fc785b5c Mon Sep 17 00:00:00 2001
From: "Charlton, Scott R" <charlton@usgs.gov>
Date: Tue, 26 Mar 2024 17:51:00 -0600
Subject: [PATCH 131/384] normalized text files

---
 EPRI/epri_cdmusic.dat           | 25974 ++++++++---------
 core10.dat                      | 13646 ++++-----
 llnl-organics/llnl_organics.dat | 45668 +++++++++++++++---------------
 3 files changed, 42644 insertions(+), 42644 deletions(-)

diff --git a/EPRI/epri_cdmusic.dat b/EPRI/epri_cdmusic.dat
index ce9db7db..d1ff88de 100644
--- a/EPRI/epri_cdmusic.dat
+++ b/EPRI/epri_cdmusic.dat
@@ -1,12987 +1,12987 @@
-#  $Id: minteq.v4.dat 794 2006-02-27 21:06:22Z dlpark $
-#  expanded with CD-MUSIC parameters for sorption of oxyanions on goethite and HFO 1/14/2009 dv
-#  
-SOLUTION_MASTER_SPECIES
-Alkalinity	CO3-2		2.0     HCO3    61.0173
-E		e-		0	0	0
-O		H2O		0	O	16.00
-O(-2)		H2O		0	O
-O(0)		O2		0	O
-Ag		Ag+		0.0	Ag	107.868
-Al		Al+3		0.0	Al	26.9815
-As		H3AsO4		-1.0	As	74.9216
-As(3)		H3AsO3		0.0	As
-As(5)		H3AsO4		-1.0	As
-B		H3BO3		0.0	B	10.81
-Ba		Ba+2		0.0	Ba	137.33
-Be		Be+2		0.0	Be	9.0122
-Br		Br-		0.0	Br	79.904
-C		CO3-2		2.0	CO3	12.0111
-C(4)		CO3-2		2.0	CO3	12.0111
-Cyanide		Cyanide-	1.0	Cyanide	26.0177
-Dom_a		Dom_a		0.0	C	12.0111
-Dom_b		Dom_b		0.0	C	12.0111
-Dom_c		Dom_c		0.0	C	12.0111
-Ca		Ca+2		0.0	Ca	40.078
-Cd		Cd+2		0.0	Cd	112.41
-Cl		Cl-		0.0	Cl	35.453
-Co		Co+3		-1.0	Co	58.9332
-Co(2)		Co+2		0.0	Co
-Co(3)		Co+3		-1.0	Co
-Cr		CrO4-2		1.0	Cr	51.996
-Cr(2)		Cr+2		0.0	Cr
-Cr(3)		Cr(OH)2+	0.0	Cr
-Cr(6)		CrO4-2		1.0	Cr
-Cu		Cu+2		0.0	Cu	63.546
-Cu(1)		Cu+		0.0	Cu
-Cu(2)		Cu+2		0.0	Cu
-F		F-		0.0	F	18.9984
-Fe		Fe+3		-2.0	Fe	55.847
-Fe(2)		Fe+2		0.0	Fe
-Fe(3)		Fe+3		-2.0	Fe
-H		H+		-1.0	H	1.0079
-H(0)		H2		0	H
-H(1)		H+		-1.0	H
-Hg		Hg(OH)2		0.0	Hg	200.59
-Hg(0)           Hg		0.0	Hg
-Hg(1)		Hg2+2		0.0	Hg
-Hg(2)		Hg(OH)2		0.0	Hg
-I		I-		0.0	I	126.904
-K		K+		0.0	K	39.0983
-Li		Li+		0.0	Li	6.941
-Mg		Mg+2		0.0	Mg	24.305
-Mn		Mn+3		0.0	Mn	54.938
-Mn(2)		Mn+2		0.0	Mn
-Mn(3)		Mn+3		0.0	Mn
-Mn(6)		MnO4-2		0.0	Mn
-Mn(7)		MnO4-		0.0	Mn
-Mo		MoO4-2		0.0	Mo	95.94
-N		NO3-		0.0	N	14.0067
-N(-3)		NH4+		0.0	N
-N(3)		NO2-		0.0	N
-N(5)		NO3-		0.0	N
-Na		Na+		0.0	Na	22.9898
-Ni		Ni+2		0.0	Ni	58.69
-P		PO4-3		2.0	P	30.9738
-Pb		Pb+2		0.0	Pb	207.2
-S		SO4-2		0.0	SO4	32.066
-S(-2)		HS-		1.0	S
-#S(0)		S		0.0	S
-S(6)		SO4-2		0.0	SO4
-Sb		Sb(OH)6-	0.0	Sb	121.75
-Sb(3)		Sb(OH)3		0.0	Sb
-Sb(5)		Sb(OH)6-	0.0	Sb
-Se		SeO4-2		0.0	Se	78.96
-Se(-2)		HSe-		0.0	Se
-Se(4)		HSeO3-		0.0	Se
-Se(6)		SeO4-2		0.0	Se
-Si		H4SiO4		0.0	SiO2	28.0843
-Sn		Sn(OH)6-2	0.0	Sn	118.71
-Sn(2)		Sn(OH)2		0.0	Sn
-Sn(4)		Sn(OH)6-2	0.0	Sn
-Sr		Sr+2		0.0	Sr	87.62
-Tl		Tl(OH)3		0.0	Tl	204.383
-Tl(1)		Tl+		0.0	Tl
-Tl(3)		Tl(OH)3		0.0	Tl
-U		UO2+2		0.0	U	238.029
-U(3)		U+3		0.0	U
-U(4)		U+4		-4.0	U
-U(5)		UO2+		0.0	U
-U(6)		UO2+2		0.0	U
-V		VO2+		-2.0	V	50.94
-V(2)		V+2		0.0	V
-V(3)		V+3		-3.0	V
-V(4)		VO+2		0.0	V
-V(5)		VO2+		-2.0	V
-Zn		Zn+2		0.0	Zn	65.39
-Benzoate	Benzoate-	0.0	121.116	121.116
-Phenylacetate	Phenylacetate-	0.0	135.142	135.142
-Isophthalate	Isophthalate-2	0.0	164.117	164.117
-Diethylamine	Diethylamine	1.0	73.138	73.138
-Butylamine	Butylamine	1.0	73.138	73.138
-Methylamine	Methylamine	1.0	31.057	31.057
-Dimethylamine	Dimethylamine	1.0	45.084	45.084
-Hexylamine	Hexylamine	1.0	101.192	101.192
-Ethylenediamine	Ethylenediamine	2.0	60.099	60.099
-Propylamine	Propylamine	1.0	59.111	59.111
-Isopropylamine	Isopropylamine	1.0	59.111	59.111
-Trimethylamine	Trimethylamine	1.0	59.111	59.111
-Citrate		Citrate-3	2.0	189.102	189.102
-Nta		Nta-3		1.0	188.117	188.117
-Edta		Edta-4		2.0	288.214	288.214
-Propionate	Propionate-	1.0	73.072	73.072
-Butyrate	Butyrate-	1.0	87.098	87.098
-Isobutyrate	Isobutyrate-	1.0	87.098	87.098
-Two_picoline	Two_picoline	1.0	93.128	93.128
-Three_picoline	Three_picoline	1.0	93.128	93.128
-Four_picoline	Four_picoline	1.0	93.128	93.128
-Formate		Formate-	0.0	45.018	45.018
-Isovalerate	Isovalerate-	1.0	101.125	101.125
-Valerate	Valerate-	1.0	101.125	101.125
-Acetate		Acetate-	1.0	59.045	59.045
-Tartarate	Tartarate-2	0.0	148.072	148.072
-Glycine		Glycine-	1.0	74.059	74.059
-Salicylate	Salicylate-2	1.0	136.107	136.107
-Glutamate	Glutamate-2	1.0	145.115	145.115
-Phthalate	Phthalate-2	1.0	164.117	164.117
-SOLUTION_SPECIES
-e- = e-
-	log_k 0
-H2O = H2O
-	log_k 0
-Ag+ = Ag+
-	log_k 0
-Al+3 = Al+3
-	log_k 0
-H3AsO4 = H3AsO4
-	log_k 0
-H3BO3 = H3BO3
-	log_k 0
-Ba+2 = Ba+2
-	log_k 0
-Be+2 = Be+2
-	log_k 0
-Br- = Br-
-	log_k 0
-CO3-2 = CO3-2
-	log_k 0
-Cyanide- = Cyanide- 
-	log_k 0
-Dom_a = Dom_a
-	log_k 0
-Dom_b = Dom_b
-	log_k 0
-Dom_c = Dom_c
-	log_k 0
-Ca+2 = Ca+2
-	log_k 0
-Cd+2 = Cd+2
-	log_k 0
-Cl- = Cl-
-	log_k 0
-Co+3 = Co+3
-	log_k 0
-CrO4-2 = CrO4-2
-	log_k 0
-Cu+2 = Cu+2
-	log_k 0
-F- = F-
-	log_k 0
-Fe+3 = Fe+3
-	log_k 0
-H+ = H+
-	log_k 0
-Hg(OH)2 = Hg(OH)2
-	log_k 0
-I- = I-
-	log_k 0
-K+ = K+
-	log_k 0
-Li+ = Li+
-	log_k 0
-Mg+2 = Mg+2
-	log_k 0
-Mn+3 = Mn+3
-	log_k 0
-MoO4-2 = MoO4-2
-	log_k 0
-NO3- = NO3-
-	log_k 0
-Na+ = Na+
-	log_k 0
-Ni+2 = Ni+2
-	log_k 0
-PO4-3 = PO4-3
-	log_k 0
-Pb+2 = Pb+2
-	log_k 0
-SO4-2 = SO4-2
-	log_k 0
-Sb(OH)6- = Sb(OH)6-
-	log_k 0
-SeO4-2 = SeO4-2
-	log_k 0
-H4SiO4 = H4SiO4
-	log_k 0
-Sn(OH)6-2 = Sn(OH)6-2
-	log_k 0
-Sr+2 = Sr+2
-	log_k 0
-Tl(OH)3 = Tl(OH)3
-	log_k 0
-UO2+2 = UO2+2
-	log_k 0
-VO2+ = VO2+
-	log_k 0
-Benzoate- = Benzoate-
-	log_k 0
-Phenylacetate- = Phenylacetate-
-	log_k 0
-Isophthalate-2 = Isophthalate-2
-	log_k 0
-Zn+2 = Zn+2
-	log_k 0
-Diethylamine = Diethylamine
-	log_k 0
-Butylamine = Butylamine
-	log_k 0
-Methylamine = Methylamine
-	log_k 0
-Dimethylamine = Dimethylamine
-	log_k 0
-Hexylamine = Hexylamine
-	log_k 0
-Ethylenediamine = Ethylenediamine
-	log_k 0
-Propylamine = Propylamine
-	log_k 0
-Isopropylamine = Isopropylamine
-	log_k 0
-Trimethylamine = Trimethylamine
-	log_k 0
-Citrate-3 = Citrate-3
-	log_k 0
-Nta-3 = Nta-3
-	log_k 0
-Edta-4 = Edta-4
-	log_k 0
-Propionate- = Propionate-
-	log_k 0
-Butyrate- = Butyrate-
-	log_k 0
-Isobutyrate- = Isobutyrate-
-	log_k 0
-Two_picoline = Two_picoline
-	log_k 0
-Three_picoline = Three_picoline
-	log_k 0
-Four_picoline = Four_picoline
-	log_k 0
-Formate- = Formate-
-	log_k 0
-Isovalerate- = Isovalerate-
-	log_k 0
-Valerate- = Valerate-
-	log_k 0
-Acetate- = Acetate-
-	log_k 0
-Tartarate-2 = Tartarate-2
-	log_k 0
-Glycine- = Glycine-
-	log_k 0
-Salicylate-2 = Salicylate-2
-	log_k 0
-Glutamate-2 = Glutamate-2
-	log_k 0
-Phthalate-2 = Phthalate-2
-	log_k 0
-SOLUTION_SPECIES
-Fe+3 + e- = Fe+2
-	log_k	13.032
-	delta_h	-42.7	kJ
-	-gamma	0	0
-		#                  Id:	2802810
-		#        log K source:	Bard85                        
-		#      Delta H source:	Bard85                        
-		#T and ionic strength:	          
-H3AsO4 + 2e- + 2H+ = H3AsO3 + H2O
-	log_k	18.898
-	delta_h	-125.6	kJ
-	-gamma	0	0
-		#                  Id:	600610
-		#        log K source:	Bard85                        
-		#      Delta H source:	MTQ3.11                       
-		#T and ionic strength:	          
-Sb(OH)6- + 2e- + 3H+ = Sb(OH)3 + 3H2O
-	log_k	24.31
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	7407410
-		#        log K source:	Bard85                        
-		#      Delta H source:	MTQ3.11                       
-		#T and ionic strength:	          
-UO2+2 + 3e- + 4H+ = U+3 + 2H2O
-	log_k	0.42
-	delta_h	-42	kJ
-	-gamma	0	0
-		#                  Id:	8908930
-		#        log K source:	MTQ3.11                       
-		#      Delta H source:	MTQ3.11                       
-		#T and ionic strength:	          
-UO2+2 + 2e- + 4H+ = U+4 + 2H2O
-	log_k	9.216
-	delta_h	-144.1	kJ
-	-gamma	0	0
-		#                  Id:	8918930
-		#        log K source:	MTQ3.11                       
-		#      Delta H source:	MTQ3.11                       
-		#T and ionic strength:	          
-UO2+2 + e- = UO2+
-	log_k	2.785
-	delta_h	-13.8	kJ
-	-gamma	0	0
-		#                  Id:	8928930
-		#        log K source:	MTQ3.11                       
-		#      Delta H source:	MTQ3.11                       
-		#T and ionic strength:	          
-e- + Mn+3 = Mn+2
-	log_k	25.35
-	delta_h	-107.8	kJ
-	-gamma	0	0
-		#                  Id:	4704710
-		#        log K source:	Bard85                        
-		#      Delta H source:	MTQ3.11                       
-		#T and ionic strength:	          
-Co+3 + e- = Co+2
-	log_k	32.4
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	2002010
-		#        log K source:	Bard85                        
-		#      Delta H source:	MTQ3.11                       
-		#T and ionic strength:	          
-Cu+2 + e- = Cu+
-	log_k	2.69
-	delta_h	6.9	kJ
-	-gamma	0	0
-		#                  Id:	2302310
-		#        log K source:	Bard85                        
-		#      Delta H source:	MTQ3.11                       
-		#T and ionic strength:	          
-V+3 + e- = V+2
-	log_k	-4.31
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	9009010
-		#        log K source:	Bard85                        
-		#      Delta H source:	MTQ3.11                       
-		#T and ionic strength:	          
-VO+2 + e- + 2H+ = V+3 + H2O
-	log_k	5.696
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	9019020
-		#        log K source:	Bard85                        
-		#      Delta H source:	MTQ3.11                       
-		#T and ionic strength:	          
-VO2+ + e- + 2H+ = VO+2 + H2O
-	log_k	16.903
-	delta_h	-122.7	kJ
-	-gamma	0	0
-		#                  Id:	9029030
-		#        log K source:	Bard85                        
-		#      Delta H source:	MTQ3.11                       
-		#T and ionic strength:	          
-SO4-2 + 9H+ + 8e- = HS- + 4H2O
-	log_k	33.66
-	delta_h	-60.14	kJ
-	-gamma	0	0
-		#                  Id:	7307320
-		#        log K source:	MTQ3.11                       
-		#      Delta H source:	MTQ3.11                       
-		#T and ionic strength:	          
-Sn(OH)6-2 + 2e- + 4H+ = Sn(OH)2 + 4H2O
-	log_k	19.2
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	7907910
-		#        log K source:	Bard85                        
-		#      Delta H source:	MTQ3.11                       
-		#T and ionic strength:	          
-Tl(OH)3 + 2e- + 3H+ = Tl+ + 3H2O
-	log_k	45.55
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	8708710
-		#        log K source:	Bard85                        
-		#      Delta H source:	MTQ3.11                       
-		#T and ionic strength:	          
-HSeO3- + 6e- + 6H+ = HSe- + 3H2O
-	log_k	44.86
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	7607610
-		#        log K source:	Bard85                        
-		#      Delta H source:	MTQ3.11                       
-		#T and ionic strength:	          
-SeO4-2 + 2e- + 3H+ = HSeO3- + H2O
-	log_k	36.308
-	delta_h	-201.2	kJ
-	-gamma	0	0
-		#                  Id:	7617620
-		#        log K source:	Bard85                        
-		#      Delta H source:	MTQ3.11                       
-		#T and ionic strength:	          
-0.5Hg2+2 + e- = Hg
-	log_k	6.5667
-	delta_h	-45.735	kJ
-	-gamma	0	0
-		#                  Id:	3600000
-		#        log K source:	NIST2.1.1                     
-		#      Delta H source:	NIST2.1.1                     
-		#T and ionic strength:	          
-
-2Hg(OH)2 + 4H+ + 2e- = Hg2+2 + 4H2O
-	log_k	43.185
-	delta_h	-63.59	kJ
-	-gamma	0	0
-		#                  Id:	3603610
-		#        log K source:	Bard85                        
-		#      Delta H source:	MTQ3.11                       
-		#T and ionic strength:	          
-Cr(OH)2+ + 2H+ + e- = Cr+2 + 2H2O
-	log_k	2.947
-	delta_h	6.36	kJ
-	-gamma	0	0
-		#                  Id:	2102110
-		#        log K source:	MTQ3.11                       
-		#      Delta H source:	MTQ3.11                       
-		#T and ionic strength:	          
-CrO4-2 + 6H+ + 3e- = Cr(OH)2+ + 2H2O
-	log_k	67.376
-	delta_h	-103	kJ
-	-gamma	0	0
-		#                  Id:	2112120
-		#        log K source:	MTQ3.11                       
-		#      Delta H source:	MTQ3.11                       
-		#T and ionic strength:	          
-
-2H2O =  O2 + 4H+ + 4e-  
-#   Adjusted for equation to aqueous species	
- 	log_k      -85.9951
-        -analytic   38.0229    7.99407E-03   -2.7655e+004  -1.4506e+001  199838.45
-
-2 H+ + 2 e- = H2
-        log_k           -3.15
-        delta_h -1.759 kcal
-
-NO3- + 2 H+ + 2 e- = NO2- + H2O
-        log_k           28.570
-        delta_h -43.760 kcal
-        -gamma    3.0000    0.0000
-
-NO3- + 10 H+ + 8 e- = NH4+ + 3 H2O
-        log_k           119.077
-        delta_h -187.055        kcal
-        -gamma    2.5000    0.0000
-
-Mn+2 + 4H2O = MnO4- + 8H+ + 5e-
-	log_k	-127.794
-	delta_h	822.67	kJ
-	-gamma	3	0
-		#                  Id:	4700020
-		#        log K source:	NIST2.1.1                     
-		#      Delta H source:	NIST2.1.1                     
-		#T and ionic strength:	          
-Mn+2 + 4H2O = MnO4-2 + 8H+ + 4e-
-	log_k	-118.422
-	delta_h	711.07	kJ
-	-gamma	5	0
-		#                  Id:	4700021
-		#        log K source:	NIST2.1.1                     
-		#      Delta H source:	NIST2.1.1                     
-		#T and ionic strength:	          
-HS- = S-2 + H+
-	log_k	-17.3
-	delta_h	49.4	kJ
-	-gamma	5	0
-		#                  Id:	3307301
-		#        log K source:	LMa1987                       
-		#      Delta H source:	NIST2.1.1                     
-		#T and ionic strength:	 0.00 25.0
-HSe- = Se-2 + H+
-	log_k	-15
-	delta_h	48.116	kJ
-	-gamma	0	0
-		#                  Id:	3307601
-		#        log K source:	SCD3.02 (1968 DKa)            
-		#      Delta H source:	MTQ3.11                       
-		#T and ionic strength:	 0.00 25.0
-Tl(OH)3 + 3H+ = Tl+3 + 3H2O
-	log_k	3.291
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	8713300
-		#        log K source:	NIST46.3                      
-		#      Delta H source:	MTQ3.11                       
-		#T and ionic strength:	 0.00 25.0
-0.5Hg2+2 + e- = Hg
-	log_k	6.5667
-	delta_h	-45.735	kJ
-	-gamma	0	0
-		#                  Id:	3600000
-		#        log K source:	NIST2.1.1                     
-		#      Delta H source:	NIST2.1.1                     
-		#T and ionic strength:	          
-Hg(OH)2 + 2H+ = Hg+2 + 2H2O
-	log_k	6.194
-	delta_h	-39.72	kJ
-	-gamma	0	0
-		#                  Id:	3613300
-		#        log K source:	NIST46.3                      
-		#      Delta H source:	NIST46.3                      
-		#T and ionic strength:	 0.00 25.0
-Cr(OH)2+ + 2H+ = Cr+3 + 2H2O
-	log_k	9.5688
-	delta_h	-129.62	kJ
-	-gamma	0	0
-		#                  Id:	2113300
-		#        log K source:	NIST46.3                      
-		#      Delta H source:	NIST46.3                      
-		#T and ionic strength:	 0.10 20.0
-H2O = OH- + H+
-	log_k	-13.997
-	delta_h	55.81	kJ
-	-gamma	3.5	0
-		#                  Id:	3300020
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	NIST46.4                      
-		#T and ionic strength:	 0.00 25.0
-Sn(OH)2 + 2H+ = Sn+2 + 2H2O
-	log_k	7.094
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	7903301
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	MTQ3.11                       
-		#T and ionic strength:	 0.00 25.0
-Sn(OH)2 + H+ = SnOH+ + H2O
-	log_k	3.697
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	7903302
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	MTQ3.11                       
-		#T and ionic strength:	 0.00 25.0
-Sn(OH)2 + H2O = Sn(OH)3- + H+
-	log_k	-9.497
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	7903303
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	MTQ3.11                       
-		#T and ionic strength:	 0.00 25.0
-2Sn(OH)2 + 2H+ = Sn2(OH)2+2 + 2H2O
-	log_k	9.394
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	7903304
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	MTQ3.11                       
-		#T and ionic strength:	 0.00 25.0
-3Sn(OH)2 + 2H+ = Sn3(OH)4+2 + 2H2O
-	log_k	14.394
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	7903305
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	MTQ3.11                       
-		#T and ionic strength:	 0.00 25.0
-Sn(OH)2 = HSnO2- + H+
-	log_k	-8.9347
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	7903306
-		#        log K source:	Bard85                        
-		#      Delta H source:	MTQ3.11                       
-		#T and ionic strength:	          
-Sn(OH)6-2 + 6H+ = Sn+4 + 6H2O
-	log_k	21.2194
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	7913301
-		#        log K source:	Bard85                        
-		#      Delta H source:	MTQ3.11                       
-		#T and ionic strength:	          
-Sn(OH)6-2 = SnO3-2 + 3H2O
-	log_k	-2.2099
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	7913302
-		#        log K source:	Bard85                        
-		#      Delta H source:	MTQ3.11                       
-		#T and ionic strength:	          
-Pb+2 + H2O = PbOH+ + H+
-	log_k	-7.597
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	6003300
-		#        log K source:	NIST46.3                      
-		#      Delta H source:	MTQ3.11                       
-		#T and ionic strength:	 0.00 25.0
-Pb+2 + 2H2O = Pb(OH)2 + 2H+
-	log_k	-17.094
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	6003301
-		#        log K source:	NIST46.3                      
-		#      Delta H source:	MTQ3.11                       
-		#T and ionic strength:	 0.00 25.0
-Pb+2 + 3H2O = Pb(OH)3- + 3H+
-	log_k	-28.091
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	6003302
-		#        log K source:	NIST46.3                      
-		#      Delta H source:	MTQ3.11                       
-		#T and ionic strength:	 0.00 25.0
-2Pb+2 + H2O = Pb2OH+3 + H+
-	log_k	-6.397
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	6003303
-		#        log K source:	NIST46.3                      
-		#      Delta H source:	MTQ3.11                       
-		#T and ionic strength:	 0.00 25.0
-3Pb+2 + 4H2O = Pb3(OH)4+2 + 4H+
-	log_k	-23.888
-	delta_h	115.24	kJ
-	-gamma	0	0
-		#                  Id:	6003304
-		#        log K source:	NIST46.3                      
-		#      Delta H source:	NIST46.3                      
-		#T and ionic strength:	 0.00 25.0
-Pb+2 + 4H2O = Pb(OH)4-2 + 4H+
-	log_k	-39.699
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	6003305
-		#        log K source:	MTQ3.11                       
-		#      Delta H source:	MTQ3.11                       
-		#T and ionic strength:	          
-4Pb+2 + 4H2O = Pb4(OH)4+4 + 4H+
-	log_k	-19.988
-	delta_h	88.24	kJ
-	-gamma	0	0
-		#                  Id:	6003306
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	NIST46.4                      
-		#T and ionic strength:	 0.00 25.0
-H3BO3 + F- = BF(OH)3-
-	log_k	-0.399
-	delta_h	7.7404	kJ
-	-gamma	2.5	0
-		#                  Id:	902700
-		#        log K source:	MTQ3.11                       
-		#      Delta H source:	MTQ3.11                       
-		#T and ionic strength:	          
-H3BO3 + 2F- + H+ = BF2(OH)2- + H2O
-	log_k	7.63
-	delta_h	6.8408	kJ
-	-gamma	2.5	0
-		#                  Id:	902701
-		#        log K source:	MTQ3.11                       
-		#      Delta H source:	MTQ3.11                       
-		#T and ionic strength:	          
-H3BO3 + 3F- + 2H+ = BF3OH- + 2H2O
-	log_k	13.22
-	delta_h	-20.4897	kJ
-	-gamma	2.5	0
-		#                  Id:	902702
-		#        log K source:	NIST2.1.1                     
-		#      Delta H source:	NIST2.1.1                     
-		#T and ionic strength:	          
-Al+3 + H2O = AlOH+2 + H+
-	log_k	-4.997
-	delta_h	47.81	kJ
-	-gamma	5.4	0
-		#                  Id:	303300
-		#        log K source:	NIST46.3                      
-		#      Delta H source:	NIST46.3                      
-		#T and ionic strength:	 0.00 25.0
-Al+3 + 2H2O = Al(OH)2+ + 2H+
-	log_k	-10.094
-	delta_h	0	kJ
-	-gamma	5.4	0
-		#                  Id:	303301
-		#        log K source:	NIST46.3                      
-		#      Delta H source:	MTQ3.11                       
-		#T and ionic strength:	 0.00 25.0
-Al+3 + 3H2O = Al(OH)3 + 3H+
-	log_k	-16.791
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	303303
-		#        log K source:	NIST46.3                      
-		#      Delta H source:	MTQ3.11                       
-		#T and ionic strength:	 0.00 25.0
-Al+3 + 4H2O = Al(OH)4- + 4H+
-	log_k	-22.688
-	delta_h	173.24	kJ
-	-gamma	4.5	0
-		#                  Id:	303302
-		#        log K source:	NIST46.3                      
-		#      Delta H source:	NIST46.3                      
-		#T and ionic strength:	 0.00 25.0
-Tl+ + H2O = TlOH + H+
-	log_k	-13.207
-	delta_h	56.81	kJ
-	-gamma	0	0
-		#                  Id:	8703300
-		#        log K source:	NIST46.3                      
-		#      Delta H source:	NIST46.3                      
-		#T and ionic strength:	 0.00 25.0
-Tl(OH)3 + 2H+ = TlOH+2 + 2H2O
-	log_k	2.694
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	8713301
-		#        log K source:	NIST46.3                      
-		#      Delta H source:	NIST46.3                      
-		#T and ionic strength:	 0.00 25.0
-Tl(OH)3 + H+ = Tl(OH)2+ + H2O
-	log_k	1.897
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	8713302
-		#        log K source:	NIST46.3                      
-		#      Delta H source:	MTQ3.11                       
-		#T and ionic strength:	 0.00 25.0
-Tl(OH)3 + H2O = Tl(OH)4- + H+
-	log_k	-11.697
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	8713303
-		#        log K source:	NIST46.3                      
-		#      Delta H source:	MTQ3.11                       
-		#T and ionic strength:	 0.00 25.0
-Zn+2 + H2O = ZnOH+ + H+
-	log_k	-8.997
-	delta_h	55.81	kJ
-	-gamma	0	0
-		#                  Id:	9503300
-		#        log K source:	NIST46.3                      
-		#      Delta H source:	NIST46.3                      
-		#T and ionic strength:	 0.00 25.0
-Zn+2 + 2H2O = Zn(OH)2 + 2H+
-	log_k	-17.794
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	9503301
-		#        log K source:	NIST46.3                      
-		#      Delta H source:	MTQ3.11                       
-		#T and ionic strength:	 0.00 25.0
-Zn+2 + 3H2O = Zn(OH)3- + 3H+
-	log_k	-28.091
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	9503302
-		#        log K source:	NIST46.3                      
-		#      Delta H source:	MTQ3.11                       
-		#T and ionic strength:	 0.00 25.0
-Zn+2 + 4H2O = Zn(OH)4-2 + 4H+
-	log_k	-40.488
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	9503303
-		#        log K source:	NIST46.3                      
-		#      Delta H source:	MTQ3.11                       
-		#T and ionic strength:	 0.00 25.0
-Cd+2 + H2O = CdOH+ + H+
-	log_k	-10.097
-	delta_h	54.81	kJ
-	-gamma	0	0
-		#                  Id:	1603300
-		#        log K source:	NIST46.3                      
-		#      Delta H source:	NIST46.3                      
-		#T and ionic strength:	 0.00 25.0
-Cd+2 + 2H2O = Cd(OH)2 + 2H+
-	log_k	-20.294
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	1603301
-		#        log K source:	NIST46.3                      
-		#      Delta H source:	MTQ3.11                       
-		#T and ionic strength:	 0.00 25.0
-Cd+2 + 3H2O = Cd(OH)3- + 3H+
-	log_k	-32.505
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	1603302
-		#        log K source:	NIST46.3                      
-		#      Delta H source:	MTQ3.11                       
-		#T and ionic strength:	 3.00 25.0
-Cd+2 + 4H2O = Cd(OH)4-2 + 4H+
-	log_k	-47.288
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	1603303
-		#        log K source:	NIST46.3                      
-		#      Delta H source:	MTQ3.11                       
-		#T and ionic strength:	 0.00 25.0
-2Cd+2 + H2O = Cd2OH+3 + H+
-	log_k	-9.397
-	delta_h	45.81	kJ
-	-gamma	0	0
-		#                  Id:	1603304
-		#        log K source:	NIST46.3                      
-		#      Delta H source:	NIST46.3                      
-		#T and ionic strength:	 0.00 25.0
-Hg(OH)2 + H+ = HgOH+ + H2O
-	log_k	2.797
-	delta_h	-18.91	kJ
-	-gamma	0	0
-		#                  Id:	3613302
-		#        log K source:	NIST46.3                      
-		#      Delta H source:	NIST46.3                      
-		#T and ionic strength:	 0.00 25.0
-Hg(OH)2 + H2O = Hg(OH)3- + H+
-	log_k	-14.897
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	3613303
-		#        log K source:	NIST46.3                      
-		#      Delta H source:	MTQ3.11                       
-		#T and ionic strength:	 0.00 25.0
-Cu+2 + H2O = CuOH+ + H+
-	log_k	-7.497
-	delta_h	35.81	kJ
-	-gamma	4	0
-		#                  Id:	2313300
-		#        log K source:	NIST46.3                      
-		#      Delta H source:	NIST46.3                      
-		#T and ionic strength:	 0.00 25.0
-Cu+2 + 2H2O = Cu(OH)2 + 2H+
-	log_k	-16.194
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	2313301
-		#        log K source:	NIST46.3                      
-		#      Delta H source:	MTQ3.11                       
-		#T and ionic strength:	 0.00 25.0
-Cu+2 + 3H2O = Cu(OH)3- + 3H+
-	log_k	-26.879
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	2313302
-		#        log K source:	NIST46.3                      
-		#      Delta H source:	MTQ3.11                       
-		#T and ionic strength:	 1.00 25.0
-Cu+2 + 4H2O = Cu(OH)4-2 + 4H+
-	log_k	-39.98
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	2313303
-		#        log K source:	NIST46.3                      
-		#      Delta H source:	MTQ3.11                       
-		#T and ionic strength:	 1.00 25.0
-2Cu+2 + 2H2O = Cu2(OH)2+2 + 2H+
-	log_k	-10.594
-	delta_h	76.62	kJ
-	-gamma	0	0
-		#                  Id:	2313304
-		#        log K source:	NIST46.3                      
-		#      Delta H source:	NIST46.3                      
-		#T and ionic strength:	 0.00 25.0
-Ag+ + H2O = AgOH + H+
-	log_k	-11.997
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	203300
-		#        log K source:	NIST46.3                      
-		#      Delta H source:	MTQ3.11                       
-		#T and ionic strength:	 0.00 25.0
-Ag+ + 2H2O = Ag(OH)2- + 2H+
-	log_k	-24.004
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	203301
-		#        log K source:	NIST46.3                      
-		#      Delta H source:	MTQ3.11                       
-		#T and ionic strength:	 0.00 25.0
-Ni+2 + H2O = NiOH+ + H+
-	log_k	-9.897
-	delta_h	51.81	kJ
-	-gamma	0	0
-		#                  Id:	5403300
-		#        log K source:	NIST46.3                      
-		#      Delta H source:	NIST46.3                      
-		#T and ionic strength:	 0.00 25.0
-Ni+2 + 2H2O = Ni(OH)2 + 2H+
-	log_k	-18.994
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	5403301
-		#        log K source:	NIST46.3                      
-		#      Delta H source:	MTQ3.11                       
-		#T and ionic strength:	 0.00 25.0
-Ni+2 + 3H2O = Ni(OH)3- + 3H+
-	log_k	-29.991
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	5403302
-		#        log K source:	NIST46.3                      
-		#      Delta H source:	MTQ3.11                       
-		#T and ionic strength:	 0.00 25.0
-Co+2 + H2O = CoOH+ + H+
-	log_k	-9.697
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	2003300
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	MTQ3.11                       
-		#T and ionic strength:	 0.00 25.0
-Co+2 + 2H2O = Co(OH)2 + 2H+
-	log_k	-18.794
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	2003301
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	MTQ3.11                       
-		#T and ionic strength:	 0.00 25.0
-Co+2 + 3H2O = Co(OH)3- + 3H+
-	log_k	-31.491
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	2003302
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	MTQ3.11                       
-		#T and ionic strength:	 0.00 25.0
-Co+2 + 4H2O = Co(OH)4-2 + 4H+
-	log_k	-46.288
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	2003303
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	MTQ3.11                       
-		#T and ionic strength:	 0.00 25.0
-2Co+2 + H2O = Co2OH+3 + H+
-	log_k	-10.997
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	2003304
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	MTQ3.11                       
-		#T and ionic strength:	 0.00 25.0
-4Co+2 + 4H2O = Co4(OH)4+4 + 4H+
-	log_k	-30.488
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	2003306
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	MTQ3.11                       
-		#T and ionic strength:	 0.00 25.0
-Co+2 + 2H2O = CoOOH- + 3H+
-	log_k	-32.0915
-	delta_h	260.454	kJ
-	-gamma	0	0
-		#                  Id:	2003305
-		#        log K source:	NIST2.1.1                     
-		#      Delta H source:	MTQ3.11                       
-		#T and ionic strength:	          
-Co+3 + H2O = CoOH+2 + H+
-	log_k	-1.291
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	2013300
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	MTQ3.11                       
-		#T and ionic strength:	 3.00 25.0
-Fe+2 + H2O = FeOH+ + H+
-	log_k	-9.397
-	delta_h	55.81	kJ
-	-gamma	5	0
-		#                  Id:	2803300
-		#        log K source:	NIST46.3                      
-		#      Delta H source:	NIST46.3                      
-		#T and ionic strength:	 0.00 25.0
-Fe+2 + 2H2O = Fe(OH)2 + 2H+
-	log_k	-20.494
-	delta_h	119.62	kJ
-	-gamma	0	0
-		#                  Id:	2803302
-		#        log K source:	NIST46.3                      
-		#      Delta H source:	NIST46.3                      
-		#T and ionic strength:	 0.00 25.0
-Fe+2 + 3H2O = Fe(OH)3- + 3H+
-	log_k	-28.991
-	delta_h	126.43	kJ
-	-gamma	5	0
-		#                  Id:	2803301
-		#        log K source:	NIST46.3                      
-		#      Delta H source:	NIST46.3                      
-		#T and ionic strength:	 0.00 25.0
-Fe+3 + H2O = FeOH+2 + H+
-	log_k	-2.187
-	delta_h	41.81	kJ
-	-gamma	5	0
-		#                  Id:	2813300
-		#        log K source:	NIST46.3                      
-		#      Delta H source:	NIST46.3                      
-		#T and ionic strength:	 0.00 25.0
-Fe+3 + 2H2O = Fe(OH)2+ + 2H+
-	log_k	-4.594
-	delta_h	0	kJ
-	-gamma	5.4	0
-		#                  Id:	2813301
-		#        log K source:	NIST46.3                      
-		#      Delta H source:	MTQ3.11                       
-		#T and ionic strength:	 0.00 25.0
-Fe+3 + 3H2O = Fe(OH)3 + 3H+
-	log_k	-12.56
-	delta_h	103.8	kJ
-	-gamma	0	0
-		#                  Id:	2813302
-		#        log K source:	Nord90                        
-		#      Delta H source:	Nord90                        
-		#T and ionic strength:	 0.00 25.0
-Fe+3 + 4H2O = Fe(OH)4- + 4H+
-	log_k	-21.588
-	delta_h	0	kJ
-	-gamma	5.4	0
-		#                  Id:	2813303
-		#        log K source:	NIST46.3                      
-		#      Delta H source:	MTQ3.11                       
-		#T and ionic strength:	 0.00 25.0
-2Fe+3 + 2H2O = Fe2(OH)2+4 + 2H+
-	log_k	-2.854
-	delta_h	57.62	kJ
-	-gamma	0	0
-		#                  Id:	2813304
-		#        log K source:	NIST46.3                      
-		#      Delta H source:	NIST46.3                      
-		#T and ionic strength:	 0.00 25.0
-3Fe+3 + 4H2O = Fe3(OH)4+5 + 4H+
-	log_k	-6.288
-	delta_h	65.24	kJ
-	-gamma	0	0
-		#                  Id:	2813305
-		#        log K source:	NIST46.3                      
-		#      Delta H source:	NIST46.3                      
-		#T and ionic strength:	 0.00 25.0
-Mn+2 + H2O = MnOH+ + H+
-	log_k	-10.597
-	delta_h	55.81	kJ
-	-gamma	5	0
-		#                  Id:	4703300
-		#        log K source:	NIST46.3                      
-		#      Delta H source:	NIST46.3                      
-		#T and ionic strength:	 0.00 25.0
-Mn+2 + 3H2O = Mn(OH)3- + 3H+
-	log_k	-34.8
-	delta_h	0	kJ
-	-gamma	5	0
-		#                  Id:	4703301
-		#        log K source:	MTQ3.11                       
-		#      Delta H source:	MTQ3.11                       
-		#T and ionic strength:	          
-Mn+2 + 4H2O = Mn(OH)4-2 + 4H+
-	log_k	-48.288
-	delta_h	0	kJ
-	-gamma	5	0
-		#                  Id:	4703302
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	MTQ3.11                       
-		#T and ionic strength:	 0.00 25.0
-Mn+2 + 4H2O = MnO4- + 8H+ + 5e-
-	log_k	-127.794
-	delta_h	822.67	kJ
-	-gamma	3	0
-		#                  Id:	4700020
-		#        log K source:	NIST2.1.1                     
-		#      Delta H source:	NIST2.1.1                     
-		#T and ionic strength:	          
-Mn+2 + 4H2O = MnO4-2 + 8H+ + 4e-
-	log_k	-118.422
-	delta_h	711.07	kJ
-	-gamma	5	0
-		#                  Id:	4700021
-		#        log K source:	NIST2.1.1                     
-		#      Delta H source:	NIST2.1.1                     
-		#T and ionic strength:	          
-Cr(OH)2+ + H+ = Cr(OH)+2 + H2O
-	log_k	5.9118
-	delta_h	-77.91	kJ
-	-gamma	0	0
-		#                  Id:	2113301
-		#        log K source:	NIST46.3                      
-		#      Delta H source:	NIST46.3                      
-		#T and ionic strength:	 0.00 25.0
-Cr(OH)2+ + H2O = Cr(OH)3 + H+
-	log_k	-8.4222
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	2113302
-		#        log K source:	SCD3.02 (1983 RCa)            
-		#      Delta H source:	MTQ3.11                       
-		#T and ionic strength:	 0.00 25.0
-Cr(OH)2+ + 2H2O = Cr(OH)4- + 2H+
-	log_k	-17.8192
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	2113303
-		#        log K source:	SCD3.02 (1983 RCa)            
-		#      Delta H source:	MTQ3.11                       
-		#T and ionic strength:	 0.00 25.0
-Cr(OH)2+ = CrO2- + 2H+
-	log_k	-17.7456
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	2113304
-		#        log K source:	MTQ3.11                       
-		#      Delta H source:	MTQ3.11                       
-		#T and ionic strength:	          
-V+2 + H2O = VOH+ + H+
-	log_k	-6.487
-	delta_h	59.81	kJ
-	-gamma	0	0
-		#                  Id:	9003300
-		#        log K source:	NIST46.3                      
-		#      Delta H source:	NIST46.3                      
-		#T and ionic strength:	 0.00 25.0
-V+3 + H2O = VOH+2 + H+
-	log_k	-2.297
-	delta_h	43.81	kJ
-	-gamma	0	0
-		#                  Id:	9013300
-		#        log K source:	NIST46.3                      
-		#      Delta H source:	NIST46.3                      
-		#T and ionic strength:	 0.00 25.0
-V+3 + 2H2O = V(OH)2+ + 2H+
-	log_k	-6.274
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	9013301
-		#        log K source:	NIST46.3                      
-		#      Delta H source:	MTQ3.11                       
-		#T and ionic strength:	 1.00 20.0
-V+3 + 3H2O = V(OH)3 + 3H+
-	log_k	-3.0843
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	9013302
-		#        log K source:	SCD3.02 (1978 TKa)            
-		#      Delta H source:	MTQ3.11                       
-		#T and ionic strength:	 0.10 20.0
-2V+3 + 2H2O = V2(OH)2+4 + 2H+
-	log_k	-3.794
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	9013304
-		#        log K source:	NIST46.3                      
-		#      Delta H source:	MTQ3.11                       
-		#T and ionic strength:	 0.00 25.0
-2V+3 + 3H2O = V2(OH)3+3 + 3H+
-	log_k	-10.1191
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	9013303
-		#        log K source:	NIST46.3                      
-		#      Delta H source:	MTQ3.11                       
-		#T and ionic strength:	 3.00 25.0
-VO+2 + 2H2O = V(OH)3+ + H+
-	log_k	-5.697
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	9023300
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	MTQ3.11                       
-		#T and ionic strength:	 0.00 25.0
-2VO+2 + 2H2O = H2V2O4+2 + 2H+
-	log_k	-6.694
-	delta_h	53.62	kJ
-	-gamma	0	0
-		#                  Id:	9023301
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	NIST46.4                      
-		#T and ionic strength:	 0.00 25.0
-U+4 + H2O = UOH+3 + H+
-	log_k	-0.597
-	delta_h	47.81	kJ
-	-gamma	0	0
-		#                  Id:	8913300
-		#        log K source:	NIST46.3                      
-		#      Delta H source:	NIST46.3                      
-		#T and ionic strength:	 0.00 25.0
-U+4 + 2H2O = U(OH)2+2 + 2H+
-	log_k	-2.27
-	delta_h	74.1823	kJ
-	-gamma	0	0
-		#                  Id:	8913301
-		#        log K source:	MTQ3.11                       
-		#      Delta H source:	MTQ3.11                       
-		#T and ionic strength:	          
-U+4 + 3H2O = U(OH)3+ + 3H+
-	log_k	-4.935
-	delta_h	94.7467	kJ
-	-gamma	0	0
-		#                  Id:	8913302
-		#        log K source:	MTQ3.11                       
-		#      Delta H source:	MTQ3.11                       
-		#T and ionic strength:	          
-U+4 + 4H2O = U(OH)4 + 4H+
-	log_k	-8.498
-	delta_h	103.596	kJ
-	-gamma	0	0
-		#                  Id:	8913303
-		#        log K source:	MTQ3.11                       
-		#      Delta H source:	MTQ3.11                       
-		#T and ionic strength:	          
-U+4 + 5H2O = U(OH)5- + 5H+
-	log_k	-13.12
-	delta_h	115.374	kJ
-	-gamma	0	0
-		#                  Id:	8913304
-		#        log K source:	MTQ3.11                       
-		#      Delta H source:	MTQ3.11                       
-		#T and ionic strength:	          
-6U+4 + 15H2O = U6(OH)15+9 + 15H+
-	log_k	-17.155
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	8913305
-		#        log K source:	NIST46.3                      
-		#      Delta H source:	MTQ3.11                       
-		#T and ionic strength:	 0.00 25.0
-UO2+2 + H2O = UO2OH+ + H+
-	log_k	-5.897
-	delta_h	47.81	kJ
-	-gamma	0	0
-		#                  Id:	8933300
-		#        log K source:	NIST46.3                      
-		#      Delta H source:	NIST46.3                      
-		#T and ionic strength:	 0.00 25.0
-2UO2+2 + 2H2O = (UO2)2(OH)2+2 + 2H+
-	log_k	-5.574
-	delta_h	41.82	kJ
-	-gamma	0	0
-		#                  Id:	8933301
-		#        log K source:	NIST46.3                      
-		#      Delta H source:	NIST46.3                      
-		#T and ionic strength:	 0.00 25.0
-3UO2+2 + 5H2O = (UO2)3(OH)5+ + 5H+
-	log_k	-15.585
-	delta_h	108.05	kJ
-	-gamma	0	0
-		#                  Id:	8933302
-		#        log K source:	NIST46.3                      
-		#      Delta H source:	NIST46.3                      
-		#T and ionic strength:	 0.00 25.0
-Be+2 + H2O = BeOH+ + H+
-	log_k	-5.397
-	delta_h	0	kJ
-	-gamma	6.5	0
-		#                  Id:	1103301
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	MTQ3.11                       
-		#T and ionic strength:	 0.00 25.0
-Be+2 + 2H2O = Be(OH)2 + 2H+
-	log_k	-13.594
-	delta_h	0	kJ
-	-gamma	6.5	0
-		#                  Id:	1103302
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	MTQ3.11                       
-		#T and ionic strength:	 0.00 25.0
-Be+2 + 3H2O = Be(OH)3- + 3H+
-	log_k	-23.191
-	delta_h	0	kJ
-	-gamma	6.5	0
-		#                  Id:	1103303
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	MTQ3.11                       
-		#T and ionic strength:	 0.00 25.0
-Be+2 + 4H2O = Be(OH)4-2 + 4H+
-	log_k	-37.388
-	delta_h	0	kJ
-	-gamma	6.5	0
-		#                  Id:	1103304
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	MTQ3.11                       
-		#T and ionic strength:	 0.00 25.0
-2Be+2 + H2O = Be2OH+3 + H+
-	log_k	-3.177
-	delta_h	0	kJ
-	-gamma	6.5	0
-		#                  Id:	1103305
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	MTQ3.11                       
-		#T and ionic strength:	 0.10 25.0
-3Be+2 + 3H2O = Be3(OH)3+3 + 3H+
-	log_k	-8.8076
-	delta_h	0	kJ
-	-gamma	6.5	0
-		#                  Id:	1103306
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	MTQ3.11                       
-		#T and ionic strength:	 0.10 25.0
-Mg+2 + H2O = MgOH+ + H+
-	log_k	-11.397
-	delta_h	67.81	kJ
-	-gamma	6.5	0
-		#                  Id:	4603300
-		#        log K source:	NIST46.3                      
-		#      Delta H source:	NIST46.3                      
-		#T and ionic strength:	 0.00 25.0
-Ca+2 + H2O = CaOH+ + H+
-	log_k	-12.697
-	delta_h	64.11	kJ
-	-gamma	6	0
-		#                  Id:	1503300
-		#        log K source:	NIST46.3                      
-		#      Delta H source:	NIST46.3                      
-		#T and ionic strength:	 0.00 25.0
-Sr+2 + H2O = SrOH+ + H+
-	log_k	-13.177
-	delta_h	60.81	kJ
-	-gamma	5	0
-		#                  Id:	8003300
-		#        log K source:	NIST46.3                      
-		#      Delta H source:	NIST46.3                      
-		#T and ionic strength:	 0.00 25.0
-Ba+2 + H2O = BaOH+ + H+
-	log_k	-13.357
-	delta_h	60.81	kJ
-	-gamma	5	0
-		#                  Id:	1003300
-		#        log K source:	NIST46.3                      
-		#      Delta H source:	NIST46.3                      
-		#T and ionic strength:	 0.00 25.0
-H+ + F- = HF
-	log_k	3.17
-	delta_h	13.3	kJ
-	-gamma	0	0
-		#                  Id:	3302700
-		#        log K source:	NIST46.3                      
-		#      Delta H source:	NIST46.3                      
-		#T and ionic strength:	 0.00 25.0
-H+ + 2F- = HF2-
-	log_k	3.75
-	delta_h	17.4	kJ
-	-gamma	3.5	0
-		#                  Id:	3302701
-		#        log K source:	NIST46.3                      
-		#      Delta H source:	NIST46.3                      
-		#T and ionic strength:	 0.00 25.0
-2F- + 2H+ = H2F2
-	log_k	6.768
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	3302702
-		#        log K source:	MTQ3.11                       
-		#      Delta H source:	MTQ3.11                       
-		#T and ionic strength:	          
-Sb(OH)3 + F- + H+ = SbOF + 2H2O
-	log_k	6.1864
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	7402700
-		#        log K source:	PNL89                         
-		#      Delta H source:	PNL89                         
-		#T and ionic strength:	          
-Sb(OH)3 + F- + H+ = Sb(OH)2F + H2O
-	log_k	6.1937
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	7402702
-		#        log K source:	PNL89                         
-		#      Delta H source:	PNL89                         
-		#T and ionic strength:	          
-H4SiO4 + 4H+ + 6F- = SiF6-2 + 4H2O
-	log_k	30.18
-	delta_h	-68	kJ
-	-gamma	5	0
-		#                  Id:	7702700
-		#        log K source:	Nord90                        
-		#      Delta H source:	Nord90                        
-		#T and ionic strength:	 0.00 25.0
-Sn(OH)2 + 2H+ + F- = SnF+ + 2H2O
-	log_k	11.582
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	7902701
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	MTQ3.11                       
-		#T and ionic strength:	 1.00 25.0
-Sn(OH)2 + 2H+ + 2F- = SnF2 + 2H2O
-	log_k	14.386
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	7902702
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	MTQ3.11                       
-		#T and ionic strength:	 1.00 25.0
-Sn(OH)2 + 2H+ + 3F- = SnF3- + 2H2O
-	log_k	17.206
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	7902703
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	MTQ3.11                       
-		#T and ionic strength:	 1.00 25.0
-Sn(OH)6-2 + 6H+ + 6F- = SnF6-2 + 6H2O
-	log_k	33.5844
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	7912701
-		#        log K source:	Bard85                        
-		#      Delta H source:	MTQ3.11                       
-		#T and ionic strength:	          
-Pb+2 + F- = PbF+
-	log_k	1.848
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	6002700
-		#        log K source:	NIST46.3                      
-		#      Delta H source:	MTQ3.11                       
-		#T and ionic strength:	 1.00 25.0
-Pb+2 + 2F- = PbF2
-	log_k	3.142
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	6002701
-		#        log K source:	NIST46.3                      
-		#      Delta H source:	MTQ3.11                       
-		#T and ionic strength:	 1.00 25.0
-Pb+2 + 3F- = PbF3-
-	log_k	3.42
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	6002702
-		#        log K source:	SCD3.02 (1956 TKa)            
-		#      Delta H source:	MTQ3.11                       
-		#T and ionic strength:	 0.00 25.0
-Pb+2 + 4F- = PbF4-2
-	log_k	3.1
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	6002703
-		#        log K source:	SCD3.02 (1956 TKa)            
-		#      Delta H source:	MTQ3.11                       
-		#T and ionic strength:	 0.00 25.0
-H3BO3 + 3H+ + 4F- = BF4- + 3H2O
-	log_k	19.912
-	delta_h	-18.67	kJ
-	-gamma	2.5	0
-		#                  Id:	902703
-		#        log K source:	NIST46.3                      
-		#      Delta H source:	NIST2.1.1                     
-		#T and ionic strength:	 1.00 25.0
-Al+3 + F- = AlF+2
-	log_k	7
-	delta_h	4.6	kJ
-	-gamma	5.4	0
-		#                  Id:	302700
-		#        log K source:	NIST46.3                      
-		#      Delta H source:	NIST46.3                      
-		#T and ionic strength:	 0.00 25.0
-Al+3 + 2F- = AlF2+
-	log_k	12.6
-	delta_h	8.3	kJ
-	-gamma	5.4	0
-		#                  Id:	302701
-		#        log K source:	NIST46.3                      
-		#      Delta H source:	NIST46.3                      
-		#T and ionic strength:	 0.00 25.0
-Al+3 + 3F- = AlF3
-	log_k	16.7
-	delta_h	8.7	kJ
-	-gamma	0	0
-		#                  Id:	302702
-		#        log K source:	NIST46.3                      
-		#      Delta H source:	NIST46.3                      
-		#T and ionic strength:	 0.00 25.0
-Al+3 + 4F- = AlF4-
-	log_k	19.4
-	delta_h	8.7	kJ
-	-gamma	4.5	0
-		#                  Id:	302703
-		#        log K source:	NIST46.3                      
-		#      Delta H source:	NIST46.3                      
-		#T and ionic strength:	 0.00 25.0
-Tl+ + F- = TlF
-	log_k	0.1
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	8702700
-		#        log K source:	NIST46.3                      
-		#      Delta H source:	MTQ3.11                       
-		#T and ionic strength:	 0.00 25.0
-Zn+2 + F- = ZnF+
-	log_k	1.3
-	delta_h	11	kJ
-	-gamma	0	0
-		#                  Id:	9502700
-		#        log K source:	NIST46.3                      
-		#      Delta H source:	NIST46.3                      
-		#T and ionic strength:	 0.00 25.0
-Cd+2 + F- = CdF+
-	log_k	1.2
-	delta_h	5	kJ
-	-gamma	0	0
-		#                  Id:	1602700
-		#        log K source:	NIST46.3                      
-		#      Delta H source:	NIST46.3                      
-		#T and ionic strength:	 0.00 25.0
-Cd+2 + 2F- = CdF2
-	log_k	1.5
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	1602701
-		#        log K source:	MTQ3.11                       
-		#      Delta H source:	MTQ3.11                       
-		#T and ionic strength:	          
-Hg(OH)2 + 2H+ + F- = HgF+ + 2H2O
-	log_k	7.763
-	delta_h	-35.72	kJ
-	-gamma	0	0
-		#                  Id:	3612701
-		#        log K source:	NIST46.3                      
-		#      Delta H source:	NIST46.3                      
-		#T and ionic strength:	 0.50 25.0
-Cu+2 + F- = CuF+
-	log_k	1.8
-	delta_h	13	kJ
-	-gamma	0	0
-		#                  Id:	2312700
-		#        log K source:	NIST46.3                      
-		#      Delta H source:	NIST46.3                      
-		#T and ionic strength:	 0.00 25.0
-Ag+ + F- = AgF
-	log_k	0.4
-	delta_h	12	kJ
-	-gamma	0	0
-		#                  Id:	202700
-		#        log K source:	NIST46.3                      
-		#      Delta H source:	NIST46.3                      
-		#T and ionic strength:	 0.00 25.0
-Ni+2 + F- = NiF+
-	log_k	1.4
-	delta_h	7.1	kJ
-	-gamma	0	0
-		#                  Id:	5402700
-		#        log K source:	NIST46.3                      
-		#      Delta H source:	NIST46.3                      
-		#T and ionic strength:	 0.00 25.0
-Co+2 + F- = CoF+
-	log_k	1.5
-	delta_h	9.2	kJ
-	-gamma	0	0
-		#                  Id:	2002700
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	NIST46.4                      
-		#T and ionic strength:	 0.00 25.0
-Fe+3 + F- = FeF+2
-	log_k	6.04
-	delta_h	10	kJ
-	-gamma	5	0
-		#                  Id:	2812700
-		#        log K source:	NIST46.3                      
-		#      Delta H source:	NIST46.3                      
-		#T and ionic strength:	 0.00 25.0
-Fe+3 + 2F- = FeF2+
-	log_k	10.4675
-	delta_h	17	kJ
-	-gamma	5	0
-		#                  Id:	2812701
-		#        log K source:	NIST46.3                      
-		#      Delta H source:	NIST46.3                      
-		#T and ionic strength:	 0.50 25.0
-Fe+3 + 3F- = FeF3
-	log_k	13.617
-	delta_h	29	kJ
-	-gamma	0	0
-		#                  Id:	2812702
-		#        log K source:	NIST46.3                      
-		#      Delta H source:	NIST46.3                      
-		#T and ionic strength:	 0.50 25.0
-Mn+2 + F- = MnF+
-	log_k	1.6
-	delta_h	11	kJ
-	-gamma	5	0
-		#                  Id:	4702700
-		#        log K source:	NIST46.3                      
-		#      Delta H source:	NIST46.3                      
-		#T and ionic strength:	 0.00 25.0
-Cr(OH)2+ + 2H+ + F- = CrF+2 + 2H2O
-	log_k	14.7688
-	delta_h	-70.2452	kJ
-	-gamma	0	0
-		#                  Id:	2112700
-		#        log K source:	NIST46.3                      
-		#      Delta H source:	MTQ3.11                       
-		#T and ionic strength:	 0.00 25.0
-VO+2 + F- = VOF+
-	log_k	3.778
-	delta_h	7.9	kJ
-	-gamma	0	0
-		#                  Id:	9022700
-		#        log K source:	NIST46.3                      
-		#      Delta H source:	NIST46.3                      
-		#T and ionic strength:	 1.00 25.0
-VO+2 + 2F- = VOF2
-	log_k	6.352
-	delta_h	14	kJ
-	-gamma	0	0
-		#                  Id:	9022701
-		#        log K source:	NIST46.3                      
-		#      Delta H source:	NIST46.3                      
-		#T and ionic strength:	 1.00 25.0
-VO+2 + 3F- = VOF3-
-	log_k	7.902
-	delta_h	20	kJ
-	-gamma	0	0
-		#                  Id:	9022702
-		#        log K source:	NIST46.3                      
-		#      Delta H source:	NIST46.3                      
-		#T and ionic strength:	 1.00 25.0
-VO+2 + 4F- = VOF4-2
-	log_k	8.508
-	delta_h	26	kJ
-	-gamma	0	0
-		#                  Id:	9022703
-		#        log K source:	NIST46.3                      
-		#      Delta H source:	NIST46.3                      
-		#T and ionic strength:	 1.00 25.0
-VO2+ + F- = VO2F
-	log_k	3.244
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	9032700
-		#        log K source:	NIST46.3                      
-		#      Delta H source:	MTQ3.11                       
-		#T and ionic strength:	 1.00 25.0
-VO2+ + 2F- = VO2F2-
-	log_k	5.804
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	9032701
-		#        log K source:	NIST46.3                      
-		#      Delta H source:	MTQ3.11                       
-		#T and ionic strength:	 1.00 20.0
-VO2+ + 3F- = VO2F3-2
-	log_k	6.9
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	9032702
-		#        log K source:	NIST46.3                      
-		#      Delta H source:	MTQ3.11                       
-		#T and ionic strength:	 1.00 20.0
-VO2+ + 4F- = VO2F4-3
-	log_k	6.592
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	9032703
-		#        log K source:	NIST46.3                      
-		#      Delta H source:	MTQ3.11                       
-		#T and ionic strength:	 1.00 20.0
-U+4 + F- = UF+3
-	log_k	9.3
-	delta_h	21.1292	kJ
-	-gamma	0	0
-		#                  Id:	8912700
-		#        log K source:	NIST46.3                      
-		#      Delta H source:	MTQ3.11                       
-		#T and ionic strength:	 0.00 25.0
-U+4 + 2F- = UF2+2
-	log_k	16.4
-	delta_h	30.1248	kJ
-	-gamma	0	0
-		#                  Id:	8912701
-		#        log K source:	NIST46.3                      
-		#      Delta H source:	MTQ3.11                       
-		#T and ionic strength:	 0.00 25.0
-U+4 + 3F- = UF3+
-	log_k	21.6
-	delta_h	29.9156	kJ
-	-gamma	0	0
-		#                  Id:	8912702
-		#        log K source:	NIST46.3                      
-		#      Delta H source:	MTQ3.11                       
-		#T and ionic strength:	 0.00 25.0
-U+4 + 4F- = UF4
-	log_k	23.64
-	delta_h	19.2464	kJ
-	-gamma	0	0
-		#                  Id:	8912703
-		#        log K source:	MTQ3.11                       
-		#      Delta H source:	MTQ3.11                       
-		#T and ionic strength:	          
-U+4 + 5F- = UF5-
-	log_k	25.238
-	delta_h	20.2924	kJ
-	-gamma	0	0
-		#                  Id:	8912704
-		#        log K source:	MTQ3.11                       
-		#      Delta H source:	MTQ3.11                       
-		#T and ionic strength:	          
-U+4 + 6F- = UF6-2
-	log_k	27.718
-	delta_h	13.8072	kJ
-	-gamma	0	0
-		#                  Id:	8912705
-		#        log K source:	MTQ3.11                       
-		#      Delta H source:	MTQ3.11                       
-		#T and ionic strength:	          
-UO2+2 + F- = UO2F+
-	log_k	5.14
-	delta_h	1	kJ
-	-gamma	0	0
-		#                  Id:	8932700
-		#        log K source:	NIST46.3                      
-		#      Delta H source:	NIST46.3                      
-		#T and ionic strength:	 0.00 25.0
-UO2+2 + 2F- = UO2F2
-	log_k	8.6
-	delta_h	2	kJ
-	-gamma	0	0
-		#                  Id:	8932701
-		#        log K source:	NIST46.3                      
-		#      Delta H source:	NIST46.3                      
-		#T and ionic strength:	 0.00 25.0
-UO2+2 + 3F- = UO2F3-
-	log_k	11
-	delta_h	2	kJ
-	-gamma	0	0
-		#                  Id:	8932702
-		#        log K source:	NIST46.3                      
-		#      Delta H source:	NIST46.3                      
-		#T and ionic strength:	 0.00 25.0
-UO2+2 + 4F- = UO2F4-2
-	log_k	11.9
-	delta_h	0.4	kJ
-	-gamma	0	0
-		#                  Id:	8932703
-		#        log K source:	NIST46.3                      
-		#      Delta H source:	NIST46.3                      
-		#T and ionic strength:	 0.00 25.0
-Be+2 + F- = BeF+
-	log_k	5.249
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	1102701
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	NIST46.4                      
-		#T and ionic strength:	 0.50 25.0
-Be+2 + 2F- = BeF2
-	log_k	9.1285
-	delta_h	-4	kJ
-	-gamma	0	0
-		#                  Id:	1102702
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	NIST46.4                      
-		#T and ionic strength:	 0.50 25.0
-Be+2 + 3F- = BeF3-
-	log_k	11.9085
-	delta_h	-8	kJ
-	-gamma	0	0
-		#                  Id:	1102703
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	NIST46.4                      
-		#T and ionic strength:	 0.50 25.0
-Mg+2 + F- = MgF+
-	log_k	2.05
-	delta_h	13	kJ
-	-gamma	4.5	0
-		#                  Id:	4602700
-		#        log K source:	NIST46.3                      
-		#      Delta H source:	NIST46.3                      
-		#T and ionic strength:	 0.00 25.0
-Ca+2 + F- = CaF+
-	log_k	1.038
-	delta_h	14	kJ
-	-gamma	5	0
-		#                  Id:	1502700
-		#        log K source:	NIST46.3                      
-		#      Delta H source:	NIST46.3                      
-		#T and ionic strength:	 1.00 25.0
-Sr+2 + F- = SrF+
-	log_k	0.548
-	delta_h	16	kJ
-	-gamma	0	0
-		#                  Id:	8002701
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	NIST46.4                      
-		#T and ionic strength:	 1.00 25.0
-Na+ + F- = NaF
-	log_k	-0.2
-	delta_h	12	kJ
-	-gamma	0	0
-		#                  Id:	5002700
-		#        log K source:	NIST46.3                      
-		#      Delta H source:	NIST46.3                      
-		#T and ionic strength:	 0.00 25.0
-Sn(OH)2 + 2H+ + Cl- = SnCl+ + 2H2O
-	log_k	8.734
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	7901801
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	NIST46.4                      
-		#T and ionic strength:	 0.00 25.0
-Sn(OH)2 + 2H+ + 2Cl- = SnCl2 + 2H2O
-	log_k	9.524
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	7901802
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	NIST46.4                      
-		#T and ionic strength:	 0.00 25.0
-Sn(OH)2 + 2H+ + 3Cl- = SnCl3- + 2H2O
-	log_k	8.3505
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	7901803
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	NIST46.4                      
-		#T and ionic strength:	 2.00 25.0
-Pb+2 + Cl- = PbCl+
-	log_k	1.55
-	delta_h	8.7	kJ
-	-gamma	0	0
-		#                  Id:	6001800
-		#        log K source:	NIST46.3                      
-		#      Delta H source:	NIST46.3                      
-		#T and ionic strength:	 0.00 25.0
-Pb+2 + 2Cl- = PbCl2
-	log_k	2.2
-	delta_h	12	kJ
-	-gamma	0	0
-		#                  Id:	6001801
-		#        log K source:	NIST46.3                      
-		#      Delta H source:	NIST46.3                      
-		#T and ionic strength:	 0.00 25.0
-Pb+2 + 3Cl- = PbCl3-
-	log_k	1.8
-	delta_h	4	kJ
-	-gamma	0	0
-		#                  Id:	6001802
-		#        log K source:	NIST46.3                      
-		#      Delta H source:	NIST46.3                      
-		#T and ionic strength:	 0.00 25.0
-Pb+2 + 4Cl- = PbCl4-2
-	log_k	1.46
-	delta_h	14.7695	kJ
-	-gamma	0	0
-		#                  Id:	6001803
-		#        log K source:	SCD3.02 (1984 SEa)            
-		#      Delta H source:	MTQ3.11                       
-		#T and ionic strength:	 0.00 25.0
-Tl+ + Cl- = TlCl
-	log_k	0.51
-	delta_h	-6.2	kJ
-	-gamma	0	0
-		#                  Id:	8701800
-		#        log K source:	NIST46.3                      
-		#      Delta H source:	NIST46.3                      
-		#T and ionic strength:	 0.00 25.0
-Tl+ + 2Cl- = TlCl2-
-	log_k	0.28
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	8701801
-		#        log K source:	SCD3.02 (1992 RAb)            
-		#      Delta H source:	MTQ3.11                       
-		#T and ionic strength:	 0.00 25.0
-Tl(OH)3 + 3H+ + Cl- = TlCl+2 + 3H2O
-	log_k	11.011
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	8711800
-		#        log K source:	NIST46.3                      
-		#      Delta H source:	NIST46.3                      
-		#T and ionic strength:	 0.00 25.0
-Tl(OH)3 + 3H+ + 2Cl- = TlCl2+ + 3H2O
-	log_k	16.771
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	8711801
-		#        log K source:	NIST46.3                      
-		#      Delta H source:	NIST46.3                      
-		#T and ionic strength:	 0.00 25.0
-Tl(OH)3 + 3H+ + 3Cl- = TlCl3 + 3H2O
-	log_k	19.791
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	8711802
-		#        log K source:	NIST46.3                      
-		#      Delta H source:	NIST46.3                      
-		#T and ionic strength:	 0.00 25.0
-Tl(OH)3 + 3H+ + 4Cl- = TlCl4- + 3H2O
-	log_k	21.591
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	8711803
-		#        log K source:	NIST46.3                      
-		#      Delta H source:	NIST46.3                      
-		#T and ionic strength:	 0.00 25.0
-Tl(OH)3 + Cl- + 2H+ = TlOHCl+ + 2H2O
-	log_k	10.629
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	8711804
-		#        log K source:	MTQ3.11                       
-		#      Delta H source:	MTQ3.11                       
-		#T and ionic strength:	          
-Zn+2 + Cl- = ZnCl+
-	log_k	0.4
-	delta_h	5.4	kJ
-	-gamma	4	0
-		#                  Id:	9501800
-		#        log K source:	NIST46.3                      
-		#      Delta H source:	NIST46.3                      
-		#T and ionic strength:	 0.00 25.0
-Zn+2 + 2Cl- = ZnCl2
-	log_k	0.6
-	delta_h	37	kJ
-	-gamma	0	0
-		#                  Id:	9501801
-		#        log K source:	NIST46.3                      
-		#      Delta H source:	NIST46.3                      
-		#T and ionic strength:	 0.00 25.0
-Zn+2 + 3Cl- = ZnCl3-
-	log_k	0.5
-	delta_h	39.999	kJ
-	-gamma	4	0
-		#                  Id:	9501802
-		#        log K source:	MTQ3.11                       
-		#      Delta H source:	MTQ3.11                       
-		#T and ionic strength:	          
-Zn+2 + 4Cl- = ZnCl4-2
-	log_k	0.199
-	delta_h	45.8566	kJ
-	-gamma	5	0
-		#                  Id:	9501803
-		#        log K source:	MTQ3.11                       
-		#      Delta H source:	MTQ3.11                       
-		#T and ionic strength:	          
-Zn+2 + H2O + Cl- = ZnOHCl + H+
-	log_k	-7.48
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	9501804
-		#        log K source:	MTQ3.11                       
-		#      Delta H source:	MTQ3.11                       
-		#T and ionic strength:	          
-Cd+2 + Cl- = CdCl+
-	log_k	1.98
-	delta_h	1	kJ
-	-gamma	0	0
-		#                  Id:	1601800
-		#        log K source:	NIST46.3                      
-		#      Delta H source:	NIST46.3                      
-		#T and ionic strength:	 0.00 25.0
-Cd+2 + 2Cl- = CdCl2
-	log_k	2.6
-	delta_h	3	kJ
-	-gamma	0	0
-		#                  Id:	1601801
-		#        log K source:	NIST46.3                      
-		#      Delta H source:	NIST46.3                      
-		#T and ionic strength:	 0.00 25.0
-Cd+2 + 3Cl- = CdCl3-
-	log_k	2.4
-	delta_h	10	kJ
-	-gamma	0	0
-		#                  Id:	1601802
-		#        log K source:	NIST46.3                      
-		#      Delta H source:	NIST46.3                      
-		#T and ionic strength:	 0.00 25.0
-Cd+2 + H2O + Cl- = CdOHCl + H+
-	log_k	-7.404
-	delta_h	18.2213	kJ
-	-gamma	0	0
-		#                  Id:	1601803
-		#        log K source:	MTQ3.11                       
-		#      Delta H source:	MTQ3.11                       
-		#T and ionic strength:	          
-Hg(OH)2 + 2H+ + Cl- = HgCl+ + 2H2O
-	log_k	13.494
-	delta_h	-62.72	kJ
-	-gamma	0	0
-		#                  Id:	3611800
-		#        log K source:	NIST46.3                      
-		#      Delta H source:	NIST46.3                      
-		#T and ionic strength:	 0.00 25.0
-Hg(OH)2 + 2H+ + 2Cl- = HgCl2 + 2H2O
-	log_k	20.194
-	delta_h	-92.42	kJ
-	-gamma	0	0
-		#                  Id:	3611801
-		#        log K source:	NIST46.3                      
-		#      Delta H source:	NIST46.3                      
-		#T and ionic strength:	 0.00 25.0
-Hg(OH)2 + 2H+ + 3Cl- = HgCl3- + 2H2O
-	log_k	21.194
-	delta_h	-94.02	kJ
-	-gamma	0	0
-		#                  Id:	3611802
-		#        log K source:	NIST46.3                      
-		#      Delta H source:	NIST46.3                      
-		#T and ionic strength:	 0.00 25.0
-Hg(OH)2 + 2H+ + 4Cl- = HgCl4-2 + 2H2O
-	log_k	21.794
-	delta_h	-100.72	kJ
-	-gamma	0	0
-		#                  Id:	3611803
-		#        log K source:	NIST46.3                      
-		#      Delta H source:	NIST46.3                      
-		#T and ionic strength:	 0.00 25.0
-Hg(OH)2 + Cl- + I- + 2H+ = HgClI + 2H2O
-	log_k	25.532
-	delta_h	-135.3	kJ
-	-gamma	0	0
-		#                  Id:	3611804
-		#        log K source:	NIST2.1.1                     
-		#      Delta H source:	NIST2.1.1                     
-		#T and ionic strength:	          
-Hg(OH)2 + H+ + Cl- = HgClOH + H2O
-	log_k	10.444
-	delta_h	-42.72	kJ
-	-gamma	0	0
-		#                  Id:	3611805
-		#        log K source:	NIST46.3                      
-		#      Delta H source:	NIST46.3                      
-		#T and ionic strength:	 1.00 25.0
-Cu+2 + Cl- = CuCl+
-	log_k	0.2
-	delta_h	8.3	kJ
-	-gamma	4	0
-		#                  Id:	2311800
-		#        log K source:	NIST46.3                      
-		#      Delta H source:	NIST46.3                      
-		#T and ionic strength:	 0.00 25.0
-Cu+2 + 2Cl- = CuCl2
-	log_k	-0.26
-	delta_h	44.183	kJ
-	-gamma	0	0
-		#                  Id:	2311801
-		#        log K source:	SCD3.02 (1989 IPa)            
-		#      Delta H source:	MTQ3.11                       
-		#T and ionic strength:	 0.00 25.0
-Cu+2 + 3Cl- = CuCl3-
-	log_k	-2.29
-	delta_h	57.279	kJ
-	-gamma	4	0
-		#                  Id:	2311802
-		#        log K source:	MTQ3.11                       
-		#      Delta H source:	MTQ3.11                       
-		#T and ionic strength:	          
-Cu+2 + 4Cl- = CuCl4-2
-	log_k	-4.59
-	delta_h	32.5515	kJ
-	-gamma	5	0
-		#                  Id:	2311803
-		#        log K source:	MTQ3.11                       
-		#      Delta H source:	MTQ3.11                       
-		#T and ionic strength:	          
-Cu+ + 2Cl- = CuCl2-
-	log_k	5.42
-	delta_h	-1.7573	kJ
-	-gamma	4	0
-		#                  Id:	2301800
-		#        log K source:	NIST46.3                      
-		#      Delta H source:	MTQ3.11                       
-		#T and ionic strength:	 0.00 25.0
-Cu+ + 3Cl- = CuCl3-2
-	log_k	4.75
-	delta_h	1.0878	kJ
-	-gamma	5	0
-		#                  Id:	2301801
-		#        log K source:	NIST46.3                      
-		#      Delta H source:	MTQ3.11                       
-		#T and ionic strength:	 0.00 25.0
-Cu+ + Cl- = CuCl
-	log_k	3.1
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	2301802
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	MTQ3.11                       
-		#T and ionic strength:	 0.00 25.0
-Ag+ + Cl- = AgCl
-	log_k	3.31
-	delta_h	-12	kJ
-	-gamma	0	0
-		#                  Id:	201800
-		#        log K source:	NIST46.3                      
-		#      Delta H source:	NIST46.3                      
-		#T and ionic strength:	 0.00 25.0
-Ag+ + 2Cl- = AgCl2-
-	log_k	5.25
-	delta_h	-16	kJ
-	-gamma	0	0
-		#                  Id:	201801
-		#        log K source:	NIST46.3                      
-		#      Delta H source:	NIST46.3                      
-		#T and ionic strength:	 0.00 25.0
-Ag+ + 3Cl- = AgCl3-2
-	log_k	5.2
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	201802
-		#        log K source:	NIST46.3                      
-		#      Delta H source:	MTQ3.11                       
-		#T and ionic strength:	 0.00 25.0
-Ag+ + 4Cl- = AgCl4-3
-	log_k	5.51
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	201803
-		#        log K source:	MTQ3.11                       
-		#      Delta H source:	MTQ3.11                       
-		#T and ionic strength:	          
-Ni+2 + Cl- = NiCl+
-	log_k	0.408
-	delta_h	2	kJ
-	-gamma	0	0
-		#                  Id:	5401800
-		#        log K source:	NIST46.3                      
-		#      Delta H source:	NIST46.3                      
-		#T and ionic strength:	 1.00 25.0
-Ni+2 + 2Cl- = NiCl2
-	log_k	-1.89
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	5401801
-		#        log K source:	SCD3.02 (1989 IPa)            
-		#      Delta H source:	MTQ3.11                       
-		#T and ionic strength:	 0.00 25.0
-Co+2 + Cl- = CoCl+
-	log_k	0.539
-	delta_h	2	kJ
-	-gamma	0	0
-		#                  Id:	2001800
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	NIST46.4                      
-		#T and ionic strength:	 0.50 25.0
-Co+3 + Cl- = CoCl+2
-	log_k	2.3085
-	delta_h	16	kJ
-	-gamma	0	0
-		#                  Id:	2011800
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	NIST46.4                      
-		#T and ionic strength:	 0.50 25.0
-Fe+3 + Cl- = FeCl+2
-	log_k	1.48
-	delta_h	23	kJ
-	-gamma	5	0
-		#                  Id:	2811800
-		#        log K source:	NIST46.3                      
-		#      Delta H source:	NIST46.3                      
-		#T and ionic strength:	 0.00 25.0
-Fe+3 + 2Cl- = FeCl2+
-	log_k	2.13
-	delta_h	0	kJ
-	-gamma	5	0
-		#                  Id:	2811801
-		#        log K source:	NIST46.3                      
-		#      Delta H source:	MTQ3.11                       
-		#T and ionic strength:	 0.00 25.0
-Fe+3 + 3Cl- = FeCl3
-	log_k	1.13
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	2811802
-		#        log K source:	Nord90                        
-		#      Delta H source:	MTQ3.11                       
-		#T and ionic strength:	 0.00 25.0
-Mn+2 + Cl- = MnCl+
-	log_k	0.1
-	delta_h	0	kJ
-	-gamma	5	0
-		#                  Id:	4701800
-		#        log K source:	NIST46.3                      
-		#      Delta H source:	MTQ3.11                       
-		#T and ionic strength:	 0.00 20.0
-Mn+2 + 2Cl- = MnCl2
-	log_k	0.25
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	4701801
-		#        log K source:	Nord90                        
-		#      Delta H source:	MTQ3.11                       
-		#T and ionic strength:	 0.00 25.0
-Mn+2 + 3Cl- = MnCl3-
-	log_k	-0.31
-	delta_h	0	kJ
-	-gamma	5	0
-		#                  Id:	4701802
-		#        log K source:	Nord90                        
-		#      Delta H source:	MTQ3.11                       
-		#T and ionic strength:	 0.00 25.0
-Cr(OH)2+ + 2H+ + Cl- = CrCl+2 + 2H2O
-	log_k	9.6808
-	delta_h	-103.62	kJ
-	-gamma	0	0
-		#                  Id:	2111800
-		#        log K source:	NIST46.3                      
-		#      Delta H source:	NIST46.3                      
-		#T and ionic strength:	 1.00 25.0
-Cr(OH)2+ + 2Cl- + 2H+ = CrCl2+ + 2H2O
-	log_k	8.658
-	delta_h	-39.2208	kJ
-	-gamma	0	0
-		#                  Id:	2111801
-		#        log K source:	MTQ3.11                       
-		#      Delta H source:	MTQ3.11                       
-		#T and ionic strength:	          
-Cr(OH)2+ + 2Cl- + H+ = CrOHCl2 + H2O
-	log_k	2.9627
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	2111802
-		#        log K source:	MTQ3.11                       
-		#      Delta H source:	MTQ3.11                       
-		#T and ionic strength:	          
-VO+2 + Cl- = VOCl+
-	log_k	0.448
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	9021800
-		#        log K source:	NIST46.3                      
-		#      Delta H source:	MTQ3.11                       
-		#T and ionic strength:	 1.00 20.0
-U+4 + Cl- = UCl+3
-	log_k	1.7
-	delta_h	-20	kJ
-	-gamma	0	0
-		#                  Id:	8911800
-		#        log K source:	NIST46.3                      
-		#      Delta H source:	NIST46.3                      
-		#T and ionic strength:	 0.00 25.0
-UO2+2 + Cl- = UO2Cl+
-	log_k	0.21
-	delta_h	16	kJ
-	-gamma	0	0
-		#                  Id:	8931800
-		#        log K source:	NIST46.3                      
-		#      Delta H source:	NIST46.3                      
-		#T and ionic strength:	 0.00 25.0
-Be+2 + Cl- = BeCl+
-	log_k	0.2009
-	delta_h	0	kJ
-	-gamma	5	0
-		#                  Id:	1101801
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	MTQ3.11                       
-		#T and ionic strength:	 0.70 20.0
-Sn(OH)2 + 2H+ + Br- = SnBr+ + 2H2O
-	log_k	8.254
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	7901301
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	NIST46.4                      
-		#T and ionic strength:	 0.00 25.0
-Sn(OH)2 + 2H+ + 2Br- = SnBr2 + 2H2O
-	log_k	8.794
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	7901302
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	NIST46.4                      
-		#T and ionic strength:	 0.00 25.0
-Sn(OH)2 + 2H+ + 3Br- = SnBr3- + 2H2O
-	log_k	7.48
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	7901303
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	NIST46.4                      
-		#T and ionic strength:	 3.00 25.0
-Pb+2 + Br- = PbBr+
-	log_k	1.7
-	delta_h	8	kJ
-	-gamma	0	0
-		#                  Id:	6001300
-		#        log K source:	NIST46.3                      
-		#      Delta H source:	NIST46.3                      
-		#T and ionic strength:	 0.00 25.0
-Pb+2 + 2Br- = PbBr2
-	log_k	2.6
-	delta_h	-4	kJ
-	-gamma	0	0
-		#                  Id:	6001301
-		#        log K source:	NIST46.3                      
-		#      Delta H source:	NIST46.3                      
-		#T and ionic strength:	 0.00 25.0
-Tl+ + Br- = TlBr
-	log_k	0.91
-	delta_h	-12	kJ
-	-gamma	0	0
-		#                  Id:	8701300
-		#        log K source:	NIST46.3                      
-		#      Delta H source:	NIST46.3                      
-		#T and ionic strength:	 0.00 25.0
-Tl+ + 2Br- = TlBr2-
-	log_k	-0.384
-	delta_h	12.36	kJ
-	-gamma	0	0
-		#                  Id:	8701301
-		#        log K source:	NIST46.3                      
-		#      Delta H source:	NIST2.1.1                     
-		#T and ionic strength:	 4.00 25.0
-Tl+ + Br- + Cl- = TlBrCl-
-	log_k	0.8165
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	8701302
-		#        log K source:	MTQ3.11                       
-		#      Delta H source:	MTQ3.11                       
-		#T and ionic strength:	          
-Tl+ + I- + Br- = TlIBr-
-	log_k	2.185
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	8703802
-		#        log K source:	MTQ3.11                       
-		#      Delta H source:	MTQ3.11                       
-		#T and ionic strength:	          
-Tl(OH)3 + 3H+ + Br- = TlBr+2 + 3H2O
-	log_k	12.803
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	8711300
-		#        log K source:	NIST46.3                      
-		#      Delta H source:	MTQ3.11                       
-		#T and ionic strength:	 1.00 25.0
-Tl(OH)3 + 3H+ + 2Br- = TlBr2+ + 3H2O
-	log_k	20.711
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	8711301
-		#        log K source:	NIST46.3                      
-		#      Delta H source:	MTQ3.11                       
-		#T and ionic strength:	 1.00 25.0
-Tl(OH)3 + 3Br- + 3H+ = TlBr3 + 3H2O
-	log_k	27.0244
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	8711302
-		#        log K source:	MTQ3.11                       
-		#      Delta H source:	MTQ3.11                       
-		#T and ionic strength:	          
-Tl(OH)3 + 4Br- + 3H+ = TlBr4- + 3H2O
-	log_k	31.1533
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	8711303
-		#        log K source:	MTQ3.11                       
-		#      Delta H source:	MTQ3.11                       
-		#T and ionic strength:	          
-Zn+2 + Br- = ZnBr+
-	log_k	-0.07
-	delta_h	1	kJ
-	-gamma	0	0
-		#                  Id:	9501300
-		#        log K source:	NIST46.3                      
-		#      Delta H source:	NIST46.3                      
-		#T and ionic strength:	 0.00 25.0
-Zn+2 + 2Br- = ZnBr2
-	log_k	-0.98
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	9501301
-		#        log K source:	MTQ3.11                       
-		#      Delta H source:	MTQ3.11                       
-		#T and ionic strength:	          
-Cd+2 + Br- = CdBr+
-	log_k	2.15
-	delta_h	-3	kJ
-	-gamma	0	0
-		#                  Id:	1601300
-		#        log K source:	NIST46.3                      
-		#      Delta H source:	NIST46.3                      
-		#T and ionic strength:	 0.00 25.0
-Cd+2 + 2Br- = CdBr2
-	log_k	3
-	delta_h	-3	kJ
-	-gamma	0	0
-		#                  Id:	1601301
-		#        log K source:	NIST46.3                      
-		#      Delta H source:	NIST46.3                      
-		#T and ionic strength:	 0.00 25.0
-Hg(OH)2 + 2H+ + Br- = HgBr+ + 2H2O
-	log_k	15.803
-	delta_h	-81.92	kJ
-	-gamma	0	0
-		#                  Id:	3611301
-		#        log K source:	NIST46.3                      
-		#      Delta H source:	NIST46.3                      
-		#T and ionic strength:	 0.50 25.0
-Hg(OH)2 + 2H+ + 2Br- = HgBr2 + 2H2O
-	log_k	24.2725
-	delta_h	-127.12	kJ
-	-gamma	0	0
-		#                  Id:	3611302
-		#        log K source:	NIST46.3                      
-		#      Delta H source:	NIST46.3                      
-		#T and ionic strength:	 0.50 25.0
-Hg(OH)2 + 2H+ + 3Br- = HgBr3- + 2H2O
-	log_k	26.7025
-	delta_h	-138.82	kJ
-	-gamma	0	0
-		#                  Id:	3611303
-		#        log K source:	NIST46.3                      
-		#      Delta H source:	NIST46.3                      
-		#T and ionic strength:	 0.50 25.0
-Hg(OH)2 + 2H+ + 4Br- = HgBr4-2 + 2H2O
-	log_k	27.933
-	delta_h	-153.72	kJ
-	-gamma	0	0
-		#                  Id:	3611304
-		#        log K source:	NIST46.3                      
-		#      Delta H source:	NIST46.3                      
-		#T and ionic strength:	 0.50 25.0
-Hg(OH)2 + Br- + Cl- + 2H+ = HgBrCl + 2H2O
-	log_k	22.1811
-	delta_h	-113.77	kJ
-	-gamma	0	0
-		#                  Id:	3611305
-		#        log K source:	NIST2.1.1                     
-		#      Delta H source:	NIST2.1.1                     
-		#T and ionic strength:	          
-Hg(OH)2 + Br- + I- + 2H+ = HgBrI + 2H2O
-	log_k	27.3133
-	delta_h	-151.27	kJ
-	-gamma	0	0
-		#                  Id:	3611306
-		#        log K source:	NIST2.1.1                     
-		#      Delta H source:	NIST2.1.1                     
-		#T and ionic strength:	          
-Hg(OH)2 + Br- + 3I- + 2H+ = HgBrI3-2 + 2H2O
-	log_k	34.2135
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	3611307
-		#        log K source:	MTQ3.11                       
-		#      Delta H source:	MTQ3.11                       
-		#T and ionic strength:	          
-Hg(OH)2 + 2Br- + 2I- + 2H+ = HgBr2I2-2 + 2H2O
-	log_k	32.3994
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	3611308
-		#        log K source:	MTQ3.11                       
-		#      Delta H source:	MTQ3.11                       
-		#T and ionic strength:	          
-Hg(OH)2 + 3Br- + I- + 2H+ = HgBr3I-2 + 2H2O
-	log_k	30.1528
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	3611309
-		#        log K source:	MTQ3.11                       
-		#      Delta H source:	MTQ3.11                       
-		#T and ionic strength:	          
-Hg(OH)2 + H+ + Br- = HgBrOH + H2O
-	log_k	12.433
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	3613301
-		#        log K source:	NIST46.3                      
-		#      Delta H source:	MTQ3.11                       
-		#T and ionic strength:	 0.50 25.0
-Ag+ + Br- = AgBr
-	log_k	4.6
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	201300
-		#        log K source:	NIST46.3                      
-		#      Delta H source:	MTQ3.11                       
-		#T and ionic strength:	 0.00 25.0
-Ag+ + 2Br- = AgBr2-
-	log_k	7.5
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	201301
-		#        log K source:	NIST46.3                      
-		#      Delta H source:	MTQ3.11                       
-		#T and ionic strength:	 0.00 25.0
-Ag+ + 3Br- = AgBr3-2
-	log_k	8.1
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	201302
-		#        log K source:	NIST46.3                      
-		#      Delta H source:	MTQ3.11                       
-		#T and ionic strength:	 0.00 25.0
-Ni+2 + Br- = NiBr+
-	log_k	0.5
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	5401300
-		#        log K source:	MTQ3.11                       
-		#      Delta H source:	MTQ3.11                       
-		#T and ionic strength:	          
-Cr(OH)2+ + Br- + 2H+ = CrBr+2 + 2H2O
-	log_k	7.5519
-	delta_h	-46.9068	kJ
-	-gamma	0	0
-		#                  Id:	2111300
-		#        log K source:	MTQ3.11                       
-		#      Delta H source:	MTQ3.11                       
-		#T and ionic strength:	          
-Be+2 + Br- = BeBr+
-	log_k	0.1009
-	delta_h	0	kJ
-	-gamma	5	0
-		#                  Id:	1101301
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	MTQ3.11                       
-		#T and ionic strength:	 0.70 20.0
-Pb+2 + I- = PbI+
-	log_k	2
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	6003800
-		#        log K source:	NIST46.3                      
-		#      Delta H source:	MTQ3.11                       
-		#T and ionic strength:	 0.00 25.0
-Pb+2 + 2I- = PbI2
-	log_k	3.2
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	6003801
-		#        log K source:	NIST46.3                      
-		#      Delta H source:	MTQ3.11                       
-		#T and ionic strength:	 0.00 25.0
-Tl+ + I- = TlI
-	log_k	1.4279
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	8703800
-		#        log K source:	MTQ3.11                       
-		#      Delta H source:	MTQ3.11                       
-		#T and ionic strength:	          
-Tl+ + 2I- = TlI2-
-	log_k	1.8588
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	8703801
-		#        log K source:	MTQ3.11                       
-		#      Delta H source:	MTQ3.11                       
-		#T and ionic strength:	          
-Tl(OH)3 + 4I- + 3H+ = TlI4- + 3H2O
-	log_k	34.7596
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	8713800
-		#        log K source:	MTQ3.11                       
-		#      Delta H source:	MTQ3.11                       
-		#T and ionic strength:	          
-Zn+2 + I- = ZnI+
-	log_k	-2.0427
-	delta_h	-4	kJ
-	-gamma	0	0
-		#                  Id:	9503800
-		#        log K source:	NIST46.3                      
-		#      Delta H source:	NIST46.3                      
-		#T and ionic strength:	 3.00 25.0
-Zn+2 + 2I- = ZnI2
-	log_k	-1.69
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	9503801
-		#        log K source:	MTQ3.11                       
-		#      Delta H source:	MTQ3.11                       
-		#T and ionic strength:	          
-Cd+2 + I- = CdI+
-	log_k	2.28
-	delta_h	-9.6	kJ
-	-gamma	0	0
-		#                  Id:	1603800
-		#        log K source:	NIST46.3                      
-		#      Delta H source:	NIST46.3                      
-		#T and ionic strength:	 0.00 25.0
-Cd+2 + 2I- = CdI2
-	log_k	3.92
-	delta_h	-12	kJ
-	-gamma	0	0
-		#                  Id:	1603801
-		#        log K source:	NIST46.3                      
-		#      Delta H source:	NIST46.3                      
-		#T and ionic strength:	 0.00 25.0
-Hg(OH)2 + 2H+ + I- = HgI+ + 2H2O
-	log_k	19.603
-	delta_h	-111.22	kJ
-	-gamma	0	0
-		#                  Id:	3613801
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	NIST46.4                      
-		#T and ionic strength:	 0.50 25.0
-Hg(OH)2 + 2H+ + 2I- = HgI2 + 2H2O
-	log_k	30.8225
-	delta_h	-182.72	kJ
-	-gamma	0	0
-		#                  Id:	3613802
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	NIST46.4                      
-		#T and ionic strength:	 0.50 25.0
-Hg(OH)2 + 2H+ + 3I- = HgI3- + 2H2O
-	log_k	34.6025
-	delta_h	-194.22	kJ
-	-gamma	0	0
-		#                  Id:	3613803
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	NIST2.1.1                     
-		#T and ionic strength:	 0.50 25.0
-Hg(OH)2 + 2H+ + 4I- = HgI4-2 + 2H2O
-	log_k	36.533
-	delta_h	-220.72	kJ
-	-gamma	0	0
-		#                  Id:	3613804
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	NIST46.4                      
-		#T and ionic strength:	 0.50 25.0
-Ag+ + I- = AgI
-	log_k	6.6
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	203800
-		#        log K source:	NIST46.3                      
-		#      Delta H source:	MTQ3.11                       
-		#T and ionic strength:	 0.00 18.0
-Ag+ + 2I- = AgI2-
-	log_k	11.7
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	203801
-		#        log K source:	NIST46.3                      
-		#      Delta H source:	MTQ3.11                       
-		#T and ionic strength:	 0.00 18.0
-Ag+ + 3I- = AgI3-2
-	log_k	12.6
-	delta_h	-122	kJ
-	-gamma	0	0
-		#                  Id:	203802
-		#        log K source:	NIST46.3                      
-		#      Delta H source:	NIST46.3                      
-		#T and ionic strength:	 0.00 25.0
-Ag+ + 4I- = AgI4-3
-	log_k	14.229
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	203803
-		#        log K source:	NIST46.3                      
-		#      Delta H source:	MTQ3.11                       
-		#T and ionic strength:	 2.00 25.0
-Cr(OH)2+ + I- + 2H+ = CrI+2 + 2H2O
-	log_k	4.8289
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	2113800
-		#        log K source:	MTQ3.11                       
-		#      Delta H source:	MTQ3.11                       
-		#T and ionic strength:	          
-H+ + HS- = H2S
-	log_k	7.02
-	delta_h	-22	kJ
-	-gamma	0	0
-		#                  Id:	3307300
-		#        log K source:	NIST46.3                      
-		#      Delta H source:	NIST46.3                      
-		#T and ionic strength:	 0.00 25.0
-Pb+2 + 2HS- = Pb(HS)2
-	log_k	15.27
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	6007300
-		#        log K source:	MTQ3.11                       
-		#      Delta H source:	MTQ3.11                       
-		#T and ionic strength:	          
-Pb+2 + 3HS- = Pb(HS)3-
-	log_k	16.57
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	6007301
-		#        log K source:	MTQ3.11                       
-		#      Delta H source:	MTQ3.11                       
-		#T and ionic strength:	          
-Tl+ + HS- = TlHS
-	log_k	2.474
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	8707300
-		#        log K source:	NIST46.3                      
-		#      Delta H source:	MTQ3.11                       
-		#T and ionic strength:	 1.00 25.0
-2Tl+ + HS- = Tl2HS+
-	log_k	5.974
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	8707301
-		#        log K source:	NIST46.3                      
-		#      Delta H source:	MTQ3.11                       
-		#T and ionic strength:	 1.00 25.0
-2Tl+ + 3HS- + H2O = Tl2OH(HS)3-2 + H+
-	log_k	1.0044
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	8707302
-		#        log K source:	MTQ3.11                       
-		#      Delta H source:	MTQ3.11                       
-		#T and ionic strength:	          
-2Tl+ + 2HS- + 2H2O = Tl2(OH)2(HS)2-2 + 2H+
-	log_k	-11.0681
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	8707303
-		#        log K source:	MTQ3.11                       
-		#      Delta H source:	MTQ3.11                       
-		#T and ionic strength:	          
-Zn+2 + 2HS- = Zn(HS)2
-	log_k	12.82
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	9507300
-		#        log K source:	DHa1993                       
-		#      Delta H source:	MTQ3.11                       
-		#T and ionic strength:	 0.00 25.0
-Zn+2 + 3HS- = Zn(HS)3-
-	log_k	16.1
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	9507301
-		#        log K source:	MTQ3.11                       
-		#      Delta H source:	MTQ3.11                       
-		#T and ionic strength:	          
-Zn+2 + 3HS- = ZnS(HS)2-2 + H+
-	log_k	6.12
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	9507302
-		#        log K source:	DHa1993                       
-		#      Delta H source:	MTQ3.11                       
-		#T and ionic strength:	 0.00 25.0
-Zn+2 + 2HS- + 2HS- = Zn(HS)4-2
-	log_k	14.64
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	9507303
-		#        log K source:	DHa1993                       
-		#      Delta H source:	MTQ3.11                       
-		#T and ionic strength:	 0.00 25.0
-Zn+2 + 2HS- = ZnS(HS)- + H+
-	log_k	6.81
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	9507304
-		#        log K source:	DHa1993                       
-		#      Delta H source:	MTQ3.11                       
-		#T and ionic strength:	 0.00 25.0
-Cd+2 + HS- = CdHS+
-	log_k	8.008
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	1607300
-		#        log K source:	NIST46.3                      
-		#      Delta H source:	MTQ3.11                       
-		#T and ionic strength:	 1.00 25.0
-Cd+2 + 2HS- = Cd(HS)2
-	log_k	15.212
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	1607301
-		#        log K source:	NIST46.3                      
-		#      Delta H source:	MTQ3.11                       
-		#T and ionic strength:	 1.00 25.0
-Cd+2 + 3HS- = Cd(HS)3-
-	log_k	17.112
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	1607302
-		#        log K source:	NIST46.3                      
-		#      Delta H source:	MTQ3.11                       
-		#T and ionic strength:	 1.00 25.0
-Cd+2 + 4HS- = Cd(HS)4-2
-	log_k	19.308
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	1607303
-		#        log K source:	NIST46.3                      
-		#      Delta H source:	MTQ3.11                       
-		#T and ionic strength:	 1.00 25.0
-Hg(OH)2 + 2HS- = HgS2-2 + 2H2O
-	log_k	29.414
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	3617300
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	MTQ3.11                       
-		#T and ionic strength:	 1.00 20.0
-Hg(OH)2 + 2H+ + 2HS- = Hg(HS)2 + 2H2O
-	log_k	44.516
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	3617301
-		#        log K source:	NIST46.3                      
-		#      Delta H source:	MTQ3.11                       
-		#T and ionic strength:	 1.00 20.0
-Hg(OH)2 + H+ + 2HS- = HgHS2- + 2H2O
-	log_k	38.122
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	3617302
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	MTQ3.11                       
-		#T and ionic strength:	 1.00 20.0
-Cu+2 + 3HS- = Cu(HS)3-
-	log_k	25.899
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	2317300
-		#        log K source:	MTQ3.11                       
-		#      Delta H source:	MTQ3.11                       
-		#T and ionic strength:	          
-Ag+ + HS- = AgHS
-	log_k	13.8145
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	207300
-		#        log K source:	NIST46.3                      
-		#      Delta H source:	MTQ3.11                       
-		#T and ionic strength:	 0.10 20.0
-Ag+ + 2HS- = Ag(HS)2-
-	log_k	17.9145
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	207301
-		#        log K source:	NIST46.3                      
-		#      Delta H source:	MTQ3.11                       
-		#T and ionic strength:	 0.10 20.0
-Fe+2 + 2HS- = Fe(HS)2
-	log_k	8.95
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	2807300
-		#        log K source:	MTQ3.11                       
-		#      Delta H source:	MTQ3.11                       
-		#T and ionic strength:	          
-Fe+2 + 3HS- = Fe(HS)3-
-	log_k	10.987
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	2807301
-		#        log K source:	MTQ3.11                       
-		#      Delta H source:	MTQ3.11                       
-		#T and ionic strength:	          
-HS- = S2-2 + H+
-	log_k	-11.7828
-	delta_h	46.4	kJ
-	-gamma	0	0
-	-no_check
-		#                  Id:	7317300
-		#        log K source:	NIST2.1.1                     
-		#      Delta H source:	NIST2.1.1                     
-		#T and ionic strength:	          
-HS- = S3-2 + H+
-	log_k	-10.7667
-	delta_h	42.2	kJ
-	-gamma	0	0
-	-no_check
-		#                  Id:	7317301
-		#        log K source:	NIST2.1.1                     
-		#      Delta H source:	NIST2.1.1                     
-		#T and ionic strength:	          
-HS- = S4-2 + H+
-	log_k	-9.9608
-	delta_h	39.3	kJ
-	-gamma	0	0
-	-no_check
-		#                  Id:	7317302
-		#        log K source:	NIST2.1.1                     
-		#      Delta H source:	NIST2.1.1                     
-		#T and ionic strength:	          
-HS- = S5-2 + H+
-	log_k	-9.3651
-	delta_h	37.6	kJ
-	-gamma	0	0
-	-no_check
-		#                  Id:	7317303
-		#        log K source:	NIST2.1.1                     
-		#      Delta H source:	NIST2.1.1                     
-		#T and ionic strength:	          
-HS- = S6-2 + H+
-	log_k	-9.881
-	delta_h	0	kJ
-	-gamma	0	0
-	-no_check
-		#                  Id:	7317304
-		#        log K source:	MTQ3.11                       
-		#      Delta H source:	MTQ3.11                       
-		#T and ionic strength:	          
-2Sb(OH)3 + 4HS- + 2H+ = Sb2S4-2 + 6H2O
-	log_k	49.3886
-	delta_h	-321.78	kJ
-	-gamma	0	0
-		#                  Id:	7407300
-		#        log K source:	NIST2.1.1                     
-		#      Delta H source:	NIST2.1.1                     
-		#T and ionic strength:	          
-Cu+ + 2HS- = Cu(S4)2-3 + 2H+
-	log_k	3.39
-	delta_h	0	kJ
-	-gamma	23	0
-	-no_check
-		#                  Id:	2307300
-		#        log K source:	MTQ3.11                       
-		#      Delta H source:	MTQ3.11                       
-		#T and ionic strength:	          
-Cu+ + 2HS- = CuS4S5-3 + 2H+
-	log_k	2.66
-	delta_h	0	kJ
-	-gamma	25	0
-	-no_check
-		#                  Id:	2307301
-		#        log K source:	MTQ3.11                       
-		#      Delta H source:	MTQ3.11                       
-		#T and ionic strength:	          
-Ag+ + 2HS- = Ag(S4)2-3 + 2H+
-	log_k	0.991
-	delta_h	0	kJ
-	-gamma	22	0
-	-no_check
-		#                  Id:	207302
-		#        log K source:	MTQ3.11                       
-		#      Delta H source:	MTQ3.11                       
-		#T and ionic strength:	          
-Ag+ + 2HS- = AgS4S5-3 + 2H+
-	log_k	0.68
-	delta_h	0	kJ
-	-gamma	24	0
-	-no_check
-		#                  Id:	207303
-		#        log K source:	MTQ3.11                       
-		#      Delta H source:	MTQ3.11                       
-		#T and ionic strength:	          
-Ag+ + 2HS- = Ag(HS)S4-2 + H+
-	log_k	10.431
-	delta_h	0	kJ
-	-gamma	15	0
-	-no_check
-		#                  Id:	207304
-		#        log K source:	MTQ3.11                       
-		#      Delta H source:	MTQ3.11                       
-		#T and ionic strength:	          
-H+ + SO4-2 = HSO4-
-	log_k	1.99
-	delta_h	22	kJ
-	-gamma	4.5	0
-		#                  Id:	3307320
-		#        log K source:	NIST46.3                      
-		#      Delta H source:	NIST46.3                      
-		#T and ionic strength:	 0.00 25.0
-NH4+ + SO4-2 = NH4SO4-
-	log_k	1.03
-	delta_h	0	kJ
-	-gamma	5	0
-		#                  Id:	4907320
-		#        log K source:	NIST46.3                      
-		#      Delta H source:	MTQ3.11                       
-		#T and ionic strength:	 0.00 25.0
-Pb+2 + SO4-2 = PbSO4
-	log_k	2.69
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	6007320
-		#        log K source:	NIST46.3                      
-		#      Delta H source:	MTQ3.11                       
-		#T and ionic strength:	 0.00 25.0
-Pb+2 + 2SO4-2 = Pb(SO4)2-2
-	log_k	3.47
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	6007321
-		#        log K source:	SCD3.02 (1960 RKa)            
-		#      Delta H source:	MTQ3.11                       
-		#T and ionic strength:	 0.00 25.0
-Al+3 + SO4-2 = AlSO4+
-	log_k	3.89
-	delta_h	28	kJ
-	-gamma	4.5	0
-		#                  Id:	307320
-		#        log K source:	NIST46.3                      
-		#      Delta H source:	NIST46.3                      
-		#T and ionic strength:	 0.00 25.0
-Al+3 + 2SO4-2 = Al(SO4)2-
-	log_k	4.92
-	delta_h	11.9	kJ
-	-gamma	4.5	0
-		#                  Id:	307321
-		#        log K source:	Nord90                        
-		#      Delta H source:	Nord90                        
-		#T and ionic strength:	 0.00 25.0
-Tl+ + SO4-2 = TlSO4-
-	log_k	1.37
-	delta_h	-0.8	kJ
-	-gamma	0	0
-		#                  Id:	8707320
-		#        log K source:	NIST46.3                      
-		#      Delta H source:	NIST46.3                      
-		#T and ionic strength:	 0.00 25.0
-Zn+2 + SO4-2 = ZnSO4
-	log_k	2.34
-	delta_h	6.2	kJ
-	-gamma	0	0
-		#                  Id:	9507320
-		#        log K source:	NIST46.3                      
-		#      Delta H source:	NIST46.3                      
-		#T and ionic strength:	 0.00 25.0
-Zn+2 + 2SO4-2 = Zn(SO4)2-2
-	log_k	3.28
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	9507321
-		#        log K source:	MTQ3.11                       
-		#      Delta H source:	MTQ3.11                       
-		#T and ionic strength:	          
-Cd+2 + SO4-2 = CdSO4
-	log_k	2.37
-	delta_h	8.7	kJ
-	-gamma	0	0
-		#                  Id:	1607320
-		#        log K source:	NIST46.3                      
-		#      Delta H source:	NIST46.3                      
-		#T and ionic strength:	 0.00 25.0
-Cd+2 + 2SO4-2 = Cd(SO4)2-2
-	log_k	3.5
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	1607321
-		#        log K source:	MTQ3.11                       
-		#      Delta H source:	MTQ3.11                       
-		#T and ionic strength:	          
-Hg(OH)2 + 2H+ + SO4-2 = HgSO4 + 2H2O
-	log_k	8.612
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	3617320
-		#        log K source:	NIST46.3                      
-		#      Delta H source:	MTQ3.11                       
-		#T and ionic strength:	 0.50 25.0
-Cu+2 + SO4-2 = CuSO4
-	log_k	2.36
-	delta_h	8.7	kJ
-	-gamma	0	0
-		#                  Id:	2317320
-		#        log K source:	NIST46.3                      
-		#      Delta H source:	NIST46.3                      
-		#T and ionic strength:	 0.00 25.0
-Ag+ + SO4-2 = AgSO4-
-	log_k	1.3
-	delta_h	6.2	kJ
-	-gamma	0	0
-		#                  Id:	207320
-		#        log K source:	NIST46.3                      
-		#      Delta H source:	NIST46.3                      
-		#T and ionic strength:	 0.00 25.0
-Ni+2 + SO4-2 = NiSO4
-	log_k	2.3
-	delta_h	5.8	kJ
-	-gamma	0	0
-		#                  Id:	5407320
-		#        log K source:	NIST46.3                      
-		#      Delta H source:	NIST46.3                      
-		#T and ionic strength:	 0.00 25.0
-Ni+2 + 2SO4-2 = Ni(SO4)2-2
-	log_k	0.82
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	5407321
-		#        log K source:	SCD3.02 (1978 BLa)            
-		#      Delta H source:	MTQ3.11                       
-		#T and ionic strength:	 0.00 25.0
-Co+2 + SO4-2 = CoSO4
-	log_k	2.3
-	delta_h	6.2	kJ
-	-gamma	0	0
-		#                  Id:	2007320
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	NIST46.4                      
-		#T and ionic strength:	 0.00 25.0
-Fe+2 + SO4-2 = FeSO4
-	log_k	2.39
-	delta_h	8	kJ
-	-gamma	0	0
-		#                  Id:	2807320
-		#        log K source:	NIST46.3                      
-		#      Delta H source:	NIST46.3                      
-		#T and ionic strength:	 0.00 25.0
-Fe+3 + SO4-2 = FeSO4+
-	log_k	4.05
-	delta_h	25	kJ
-	-gamma	5	0
-		#                  Id:	2817320
-		#        log K source:	NIST46.3                      
-		#      Delta H source:	NIST46.3                      
-		#T and ionic strength:	 0.00 25.0
-Fe+3 + 2SO4-2 = Fe(SO4)2-
-	log_k	5.38
-	delta_h	19.2	kJ
-	-gamma	0	0
-		#                  Id:	2817321
-		#        log K source:	Nord90                        
-		#      Delta H source:	Nord90                        
-		#T and ionic strength:	 0.00 25.0
-Mn+2 + SO4-2 = MnSO4
-	log_k	2.25
-	delta_h	8.7	kJ
-	-gamma	0	0
-		#                  Id:	4707320
-		#        log K source:	NIST46.3                      
-		#      Delta H source:	NIST46.3                      
-		#T and ionic strength:	 0.00 25.0
-Cr(OH)2+ + 2H+ + SO4-2 = CrSO4+ + 2H2O
-	log_k	12.9371
-	delta_h	-98.62	kJ
-	-gamma	0	0
-		#                  Id:	2117320
-		#        log K source:	NIST46.3                      
-		#      Delta H source:	NIST46.3                      
-		#T and ionic strength:	 1.00 50.0
-Cr(OH)2+ + H+ + SO4-2 = CrOHSO4 + H2O
-	log_k	8.2871
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	2117321
-		#        log K source:	NIST46.3                      
-		#      Delta H source:	MTQ3.11                       
-		#T and ionic strength:	 0.10 25.0
-2Cr(OH)2+ + SO4-2 + 2H+ = Cr2(OH)2SO4+2 + 2H2O
-	log_k	16.155
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	2117323
-		#        log K source:	MTQ3.11                       
-		#      Delta H source:	MTQ3.11                       
-		#T and ionic strength:	          
-2Cr(OH)2+ + 2SO4-2 + 2H+ = Cr2(OH)2(SO4)2 + 2H2O
-	log_k	17.9288
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	2117324
-		#        log K source:	MTQ3.11                       
-		#      Delta H source:	MTQ3.11                       
-		#T and ionic strength:	          
-U+4 + SO4-2 = USO4+2
-	log_k	6.6
-	delta_h	8	kJ
-	-gamma	0	0
-		#                  Id:	8917320
-		#        log K source:	NIST46.3                      
-		#      Delta H source:	NIST46.3                      
-		#T and ionic strength:	 0.00 25.0
-U+4 + 2SO4-2 = U(SO4)2
-	log_k	10.5
-	delta_h	33	kJ
-	-gamma	0	0
-		#                  Id:	8917321
-		#        log K source:	NIST46.3                      
-		#      Delta H source:	NIST46.3                      
-		#T and ionic strength:	 0.00 25.0
-UO2+2 + SO4-2 = UO2SO4
-	log_k	3.18
-	delta_h	20	kJ
-	-gamma	0	0
-		#                  Id:	8937320
-		#        log K source:	NIST46.3                      
-		#      Delta H source:	NIST46.3                      
-		#T and ionic strength:	 0.00 25.0
-UO2+2 + 2SO4-2 = UO2(SO4)2-2
-	log_k	4.3
-	delta_h	38	kJ
-	-gamma	0	0
-		#                  Id:	8937321
-		#        log K source:	NIST46.3                      
-		#      Delta H source:	NIST46.3                      
-		#T and ionic strength:	 0.00 25.0
-V+3 + SO4-2 = VSO4+
-	log_k	2.674
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	9017320
-		#        log K source:	NIST46.3                      
-		#      Delta H source:	MTQ3.11                       
-		#T and ionic strength:	 1.00 25.0
-VO+2 + SO4-2 = VOSO4
-	log_k	2.44
-	delta_h	17	kJ
-	-gamma	0	0
-		#                  Id:	9027320
-		#        log K source:	NIST46.3                      
-		#      Delta H source:	NIST46.3                      
-		#T and ionic strength:	 0.00 25.0
-VO2+ + SO4-2 = VO2SO4-
-	log_k	1.378
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	9037320
-		#        log K source:	NIST46.3                      
-		#      Delta H source:	MTQ3.11                       
-		#T and ionic strength:	 1.00 20.0
-Be+2 + SO4-2 = BeSO4
-	log_k	2.19
-	delta_h	29	kJ
-	-gamma	0	0
-		#                  Id:	1107321
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	NIST46.4                      
-		#T and ionic strength:	 0.00 25.0
-Be+2 + 2SO4-2 = Be(SO4)2-2
-	log_k	2.596
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	1107322
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	MTQ3.11                       
-		#T and ionic strength:	 1.00 25.0
-Mg+2 + SO4-2 = MgSO4
-	log_k	2.26
-	delta_h	5.8	kJ
-	-gamma	0	0
-		#                  Id:	4607320
-		#        log K source:	NIST46.3                      
-		#      Delta H source:	NIST46.3                      
-		#T and ionic strength:	 0.00 25.0
-Ca+2 + SO4-2 = CaSO4
-	log_k	2.36
-	delta_h	7.1	kJ
-	-gamma	0	0
-		#                  Id:	1507320
-		#        log K source:	NIST46.3                      
-		#      Delta H source:	NIST46.3                      
-		#T and ionic strength:	 0.00 25.0
-Sr+2 + SO4-2 = SrSO4
-	log_k	2.3
-	delta_h	8	kJ
-	-gamma	0	0
-		#                  Id:	8007321
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	NIST46.4                      
-		#T and ionic strength:	 0.00 25.0
-Li+ + SO4-2 = LiSO4-
-	log_k	0.64
-	delta_h	0	kJ
-	-gamma	5	0
-		#                  Id:	4407320
-		#        log K source:	NIST46.3                      
-		#      Delta H source:	NIST46.3                      
-		#T and ionic strength:	 0.00 25.0
-Na+ + SO4-2 = NaSO4-
-	log_k	0.73
-	delta_h	1	kJ
-	-gamma	5.4	0
-		#                  Id:	5007320
-		#        log K source:	NIST46.3                      
-		#      Delta H source:	NIST46.3                      
-		#T and ionic strength:	 0.00 25.0
-K+ + SO4-2 = KSO4-
-	log_k	0.85
-	delta_h	4.1	kJ
-	-gamma	5.4	0
-		#                  Id:	4107320
-		#        log K source:	NIST46.3                      
-		#      Delta H source:	NIST46.3                      
-		#T and ionic strength:	 0.00 25.0
-HSe- + H+ = H2Se
-	log_k	3.89
-	delta_h	3.3	kJ
-	-gamma	0	0
-		#                  Id:	3307600
-		#        log K source:	NIST46.3                      
-		#      Delta H source:	NIST2.1.1                     
-		#T and ionic strength:	 0.00 25.0
-2Ag+ + HSe- = Ag2Se + H+
-	log_k	34.911
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	207600
-		#        log K source:	NIST46.3                      
-		#      Delta H source:	MTQ3.11                       
-		#T and ionic strength:	 1.00 25.0
-Ag+ + H2O + 2HSe- = AgOH(Se)2-4 + 3H+
-	log_k	-20.509
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	207601
-		#        log K source:	NIST46.3                      
-		#      Delta H source:	MTQ3.11                       
-		#T and ionic strength:	 1.00 25.0
-Mn+2 + HSe- = MnSe + H+
-	log_k	-5.385
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	4707600
-		#        log K source:	NIST46.3                      
-		#      Delta H source:	MTQ3.11                       
-		#T and ionic strength:	 1.00 25.0
-HSeO3- = SeO3-2 + H+
-	log_k	-8.4
-	delta_h	5.02	kJ
-	-gamma	0	0
-		#                  Id:	3307611
-		#        log K source:	NIST46.3                      
-		#      Delta H source:	NIST46.3                      
-		#T and ionic strength:	 0.00 25.0
-HSeO3- + H+ = H2SeO3
-	log_k	2.63
-	delta_h	6.2	kJ
-	-gamma	0	0
-		#                  Id:	3307610
-		#        log K source:	NIST46.3                      
-		#      Delta H source:	NIST46.3                      
-		#T and ionic strength:	 0.00 25.0
-Cd+2 + 2HSeO3- = Cd(SeO3)2-2 + 2H+
-	log_k	-10.884
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	1607610
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	MTQ3.11                       
-		#T and ionic strength:	 1.00 25.0
-Ag+ + HSeO3- = AgSeO3- + H+
-	log_k	-5.592
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	207610
-		#        log K source:	NIST46.3                      
-		#      Delta H source:	MTQ3.11                       
-		#T and ionic strength:	 1.00 25.0
-Ag+ + 2HSeO3- = Ag(SeO3)2-3 + 2H+
-	log_k	-13.04
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	207611
-		#        log K source:	NIST46.3                      
-		#      Delta H source:	MTQ3.11                       
-		#T and ionic strength:	 1.00 25.0
-Fe+3 + HSeO3- = FeHSeO3+2
-	log_k	3.422
-	delta_h	25	kJ
-	-gamma	0	0
-		#                  Id:	2817610
-		#        log K source:	NIST46.3                      
-		#      Delta H source:	NIST46.3                      
-		#T and ionic strength:	 1.00 25.0
-SeO4-2 + H+ = HSeO4-
-	log_k	1.7
-	delta_h	23	kJ
-	-gamma	0	0
-		#                  Id:	3307620
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	NIST46.4                      
-		#T and ionic strength:	 0.00 25.0
-Zn+2 + SeO4-2 = ZnSeO4
-	log_k	2.19
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	9507620
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	MTQ3.11                       
-		#T and ionic strength:	 0.00 25.0
-Zn+2 + 2SeO4-2 = Zn(SeO4)2-2
-	log_k	2.196
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	9507621
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	MTQ3.11                       
-		#T and ionic strength:	 1.00 25.0
-Cd+2 + SeO4-2 = CdSeO4
-	log_k	2.27
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	1607620
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	MTQ3.11                       
-		#T and ionic strength:	 0.00 25.0
-Ni+2 + SeO4-2 = NiSeO4
-	log_k	2.67
-	delta_h	14	kJ
-	-gamma	0	0
-		#                  Id:	5407620
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	NIST46.4                      
-		#T and ionic strength:	 0.00 25.0
-Co+2 + SeO4-2 = CoSeO4
-	log_k	2.7
-	delta_h	12	kJ
-	-gamma	0	0
-		#                  Id:	2007621
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	NIST46.4                      
-		#T and ionic strength:	 0.00 25.0
-Mn+2 + SeO4-2 = MnSeO4
-	log_k	2.43
-	delta_h	14	kJ
-	-gamma	0	0
-		#                  Id:	4707620
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	NIST46.4                      
-		#T and ionic strength:	 0.00 25.0
-NH4+ = NH3 + H+
-	log_k	-9.244
-	delta_h	-52	kJ
-	-gamma	0	0
-		#                  Id:	3304900
-		#        log K source:	NIST46.3                      
-		#      Delta H source:	NIST46.3                      
-		#T and ionic strength:	 0.00 25.0
-Ag+ + NH4+ = AgNH3+ + H+
-	log_k	-5.934
-	delta_h	-72	kJ
-	-gamma	0	0
-		#                  Id:	204901
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	NIST46.4                      
-		#T and ionic strength:	 0.00 25.0
-Ag+ + 2NH4+ = Ag(NH3)2+ + 2H+
-	log_k	-11.268
-	delta_h	-160	kJ
-	-gamma	0	0
-		#                  Id:	204902
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	NIST46.4                      
-		#T and ionic strength:	 0.00 25.0
-Hg(OH)2 + H+ + NH4+ = HgNH3+2 + 2H2O
-	log_k	5.75
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	3614900
-		#        log K source:	NIST46.3                      
-		#      Delta H source:	MTQ3.11                       
-		#T and ionic strength:	 2.00 22.0
-Hg(OH)2 + 2NH4+ = Hg(NH3)2+2 + 2H2O
-	log_k	5.506
-	delta_h	-246.72	kJ
-	-gamma	0	0
-		#                  Id:	3614901
-		#        log K source:	NIST46.3                      
-		#      Delta H source:	NIST46.3                      
-		#T and ionic strength:	 1.00 25.0
-Hg(OH)2 + 3NH4+ = Hg(NH3)3+2 + 2H2O + H+
-	log_k	-3.138
-	delta_h	-312.72	kJ
-	-gamma	0	0
-		#                  Id:	3614902
-		#        log K source:	NIST46.3                      
-		#      Delta H source:	NIST46.3                      
-		#T and ionic strength:	 2.00 25.0
-Hg(OH)2 + 4NH4+ = Hg(NH3)4+2 + 2H2O + 2H+
-	log_k	-11.482
-	delta_h	-379.72	kJ
-	-gamma	0	0
-		#                  Id:	3614903
-		#        log K source:	NIST46.3                      
-		#      Delta H source:	NIST46.3                      
-		#T and ionic strength:	 0.10 25.0
-Cu+2 + NH4+ = CuNH3+2 + H+
-	log_k	-5.234
-	delta_h	-72	kJ
-	-gamma	0	0
-		#                  Id:	2314901
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	NIST46.4                      
-		#T and ionic strength:	 0.00 25.0
-Ni+2 + NH4+ = NiNH3+2 + H+
-	log_k	-6.514
-	delta_h	-67	kJ
-	-gamma	0	0
-		#                  Id:	5404901
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	NIST46.4                      
-		#T and ionic strength:	 0.10 25.0
-Ni+2 + 2NH4+ = Ni(NH3)2+2 + 2H+
-	log_k	-13.598
-	delta_h	-111.6	kJ
-	-gamma	0	0
-		#                  Id:	5404902
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	NIST46.4                      
-		#T and ionic strength:	 0.10 25.0
-Co+2 + NH4+ = Co(NH3)+2 + H+
-	log_k	-7.164
-	delta_h	-65	kJ
-	-gamma	0	0
-		#                  Id:	2004900
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	NIST46.4                      
-		#T and ionic strength:	 0.10 25.0
-Co+2 + 2NH4+ = Co(NH3)2+2 + 2H+
-	log_k	-14.778
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	2004901
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	MTQ3.11                       
-		#T and ionic strength:	 2.00 25.0
-Co+2 + 3NH4+ = Co(NH3)3+2 + 3H+
-	log_k	-22.922
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	2004902
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	MTQ3.11                       
-		#T and ionic strength:	 2.00 25.0
-Co+2 + 4NH4+ = Co(NH3)4+2 + 4H+
-	log_k	-31.446
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	2004903
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	MTQ3.11                       
-		#T and ionic strength:	 2.00 30.0
-Co+2 + 5NH4+ = Co(NH3)5+2 + 5H+
-	log_k	-40.47
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	2004904
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	MTQ3.11                       
-		#T and ionic strength:	 2.00 30.0
-Co+3 + 6NH4+ + H2O = Co(NH3)6OH+2 + 7H+
-	log_k	-43.7148
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	2014901
-		#        log K source:	NIST2.1.1                     
-		#      Delta H source:	MTQ3.11                       
-		#T and ionic strength:	          
-Co+3 + 5NH4+ + Cl- = Co(NH3)5Cl+2 + 5H+
-	log_k	-17.9584
-	delta_h	113.38	kJ
-	-gamma	0	0
-		#                  Id:	2014902
-		#        log K source:	NIST2.1.1                     
-		#      Delta H source:	NIST2.1.1                     
-		#T and ionic strength:	          
-Co+3 + 6NH4+ + Cl- = Co(NH3)6Cl+2 + 6H+
-	log_k	-33.9179
-	delta_h	104.34	kJ
-	-gamma	0	0
-		#                  Id:	2014903
-		#        log K source:	NIST2.1.1                     
-		#      Delta H source:	NIST2.1.1                     
-		#T and ionic strength:	          
-Co+3 + 6NH4+ + Br- = Co(NH3)6Br+2 + 6H+
-	log_k	-33.8884
-	delta_h	110.57	kJ
-	-gamma	0	0
-		#                  Id:	2014904
-		#        log K source:	NIST2.1.1                     
-		#      Delta H source:	NIST2.1.1                     
-		#T and ionic strength:	          
-Co+3 + 6NH4+ + I- = Co(NH3)6I+2 + 6H+
-	log_k	-33.4808
-	delta_h	115.44	kJ
-	-gamma	0	0
-		#                  Id:	2014905
-		#        log K source:	NIST2.1.1                     
-		#      Delta H source:	NIST2.1.1                     
-		#T and ionic strength:	          
-Co+3 + 6NH4+ + SO4-2 = Co(NH3)6SO4+ + 6H+
-	log_k	-28.9926
-	delta_h	124.5	kJ
-	-gamma	0	0
-		#                  Id:	2014906
-		#        log K source:	NIST2.1.1                     
-		#      Delta H source:	NIST2.1.1                     
-		#T and ionic strength:	          
-Cr(OH)2+ + 6NH4+ = Cr(NH3)6+3 + 2H2O + 4H+
-	log_k	-32.8952
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	2114900
-		#        log K source:	NIST46.3                      
-		#      Delta H source:	MTQ3.11                       
-		#T and ionic strength:	 4.50 25.0
-Cr(OH)2+ + 5NH4+ = Cr(NH3)5OH+2 + 4H+ + H2O
-	log_k	-30.2759
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	2114901
-		#        log K source:	MTQ3.11                       
-		#      Delta H source:	MTQ3.11                       
-		#T and ionic strength:	          
-Cr(OH)2+ + 6NH4+ + Cl- = Cr(NH3)6Cl+2 + 2H2O + 4H+
-	log_k	-31.7932
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	2114904
-		#        log K source:	MTQ3.11                       
-		#      Delta H source:	MTQ3.11                       
-		#T and ionic strength:	          
-Cr(OH)2+ + 6NH4+ + Br- = Cr(NH3)6Br+2 + 4H+ + 2H2O
-	log_k	-31.887
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	2114905
-		#        log K source:	MTQ3.11                       
-		#      Delta H source:	MTQ3.11                       
-		#T and ionic strength:	          
-Cr(OH)2+ + 6NH4+ + I- = Cr(NH3)6I+2 + 4H+ + 2H2O
-	log_k	-32.008
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	2114906
-		#        log K source:	MTQ3.11                       
-		#      Delta H source:	MTQ3.11                       
-		#T and ionic strength:	          
-#Cr(OH)2+ + 4NH4+ = cis+ + 4H+
-#	log_k	-29.8574
-#	delta_h	0	kJ
-#	-gamma	0	0
-#		#                  Id:	4902113
-#		#        log K source:	MTQ3.11                       
-#		#      Delta H source:	MTQ3.11                       
-#		#T and ionic strength:	          
-#Cr(OH)2+ + 4NH4+ = trans+ + 4H+
-#	log_k	-30.5537
-#	delta_h	0	kJ
-#	-gamma	0	0
-#		#                  Id:	4902114
-#		#        log K source:	MTQ3.11                       
-#		#      Delta H source:	MTQ3.11                       
-#		#T and ionic strength:	          
-Ca+2 + NH4+ = CaNH3+2 + H+
-	log_k	-9.144
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	1504901
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	MTQ3.11                       
-		#T and ionic strength:	 0.50 25.0
-Ca+2 + 2NH4+ = Ca(NH3)2+2 + 2H+
-	log_k	-18.788
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	1504902
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	MTQ3.11                       
-		#T and ionic strength:	 0.50 25.0
-Sr+2 + NH4+ = SrNH3+2 + H+
-	log_k	-9.344
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	8004901
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	MTQ3.11                       
-		#T and ionic strength:	 0.50 25.0
-Ba+2 + NH4+ = BaNH3+2 + H+
-	log_k	-9.444
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	1004901
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	MTQ3.11                       
-		#T and ionic strength:	 0.50 25.0
-Tl+ + NO2- = TlNO2
-	log_k	0.83
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	8704910
-		#        log K source:	NIST46.3                      
-		#      Delta H source:	MTQ3.11                       
-		#T and ionic strength:	 0.00 25.0
-Ag+ + NO2- = AgNO2
-	log_k	2.32
-	delta_h	-29	kJ
-	-gamma	0	0
-		#                  Id:	204911
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	NIST46.4                      
-		#T and ionic strength:	 0.00 25.0
-Ag+ + 2NO2- = Ag(NO2)2-
-	log_k	2.51
-	delta_h	-46	kJ
-	-gamma	0	0
-		#                  Id:	204910
-		#        log K source:	NIST46.3                      
-		#      Delta H source:	NIST46.3                      
-		#T and ionic strength:	 0.00 25.0
-Cu+2 + NO2- = CuNO2+
-	log_k	2.02
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	2314911
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	MTQ3.11                       
-		#T and ionic strength:	 0.00 25.0
-Cu+2 + 2NO2- = Cu(NO2)2
-	log_k	3.03
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	2314912
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	MTQ3.11                       
-		#T and ionic strength:	 0.00 25.0
-Co+2 + NO2- = CoNO2+
-	log_k	0.848
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	2004911
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	MTQ3.11                       
-		#T and ionic strength:	 1.00 25.0
-Sn(OH)2 + 2H+ + NO3- = SnNO3+ + 2H2O
-	log_k	7.942
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	7904921
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	MTQ3.11                       
-		#T and ionic strength:	 1.00 25.0
-Pb+2 + NO3- = PbNO3+
-	log_k	1.17
-	delta_h	2	kJ
-	-gamma	0	0
-		#                  Id:	6004920
-		#        log K source:	NIST46.3                      
-		#      Delta H source:	NIST46.3                      
-		#T and ionic strength:	 0.00 25.0
-Pb+2 + 2NO3- = Pb(NO3)2
-	log_k	1.4
-	delta_h	-6.6	kJ
-	-gamma	0	0
-		#                  Id:	6004921
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	NIST46.4                      
-		#T and ionic strength:	 0.00 25.0
-Tl+ + NO3- = TlNO3
-	log_k	0.33
-	delta_h	-2	kJ
-	-gamma	0	0
-		#                  Id:	8704920
-		#        log K source:	NIST46.3                      
-		#      Delta H source:	NIST46.3                      
-		#T and ionic strength:	 0.00 25.0
-Tl(OH)3 + NO3- + 3H+ = TlNO3+2 + 3H2O
-	log_k	7.0073
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	8714920
-		#        log K source:	MTQ3.11                       
-		#      Delta H source:	MTQ3.11                       
-		#T and ionic strength:	          
-Cd+2 + NO3- = CdNO3+
-	log_k	0.5
-	delta_h	-21	kJ
-	-gamma	0	0
-		#                  Id:	1604920
-		#        log K source:	NIST46.3                      
-		#      Delta H source:	NIST46.3                      
-		#T and ionic strength:	 0.00 25.0
-Cd+2 + 2NO3- = Cd(NO3)2
-	log_k	0.2
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	1604921
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	MTQ3.11                       
-		#T and ionic strength:	 0.00 25.0
-Hg(OH)2 + 2H+ + NO3- = HgNO3+ + 2H2O
-	log_k	5.7613
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	3614920
-		#        log K source:	NIST46.3                      
-		#      Delta H source:	MTQ3.11                       
-		#T and ionic strength:	 3.00 25.0
-Hg(OH)2 + 2H+ + 2NO3- = Hg(NO3)2 + 2H2O
-	log_k	5.38
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	3614921
-		#        log K source:	NIST46.3                      
-		#      Delta H source:	MTQ3.11                       
-		#T and ionic strength:	 3.00 25.0
-Cu+2 + NO3- = CuNO3+
-	log_k	0.5
-	delta_h	-4.1	kJ
-	-gamma	0	0
-		#                  Id:	2314921
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	NIST46.4                      
-		#T and ionic strength:	 0.00 25.0
-Cu+2 + 2NO3- = Cu(NO3)2
-	log_k	-0.4
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	2314922
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	MTQ3.11                       
-		#T and ionic strength:	 0.00 25.0
-Zn+2 + NO3- = ZnNO3+
-	log_k	0.4
-	delta_h	-4.6	kJ
-	-gamma	0	0
-		#                  Id:	9504921
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	NIST46.4                      
-		#T and ionic strength:	 0.00 25.0
-Zn+2 + 2NO3- = Zn(NO3)2
-	log_k	-0.3
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	9504922
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	MTQ3.11                       
-		#T and ionic strength:	 0.00 25.0
-Ag+ + NO3- = AgNO3
-	log_k	-0.1
-	delta_h	22.6	kJ
-	-gamma	0	0
-		#                  Id:	204920
-		#        log K source:	NIST46.3                      
-		#      Delta H source:	NIST46.3                      
-		#T and ionic strength:	 0.00 25.0
-Ni+2 + NO3- = NiNO3+
-	log_k	0.4
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	5404921
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	MTQ3.11                       
-		#T and ionic strength:	 0.00 25.0
-Co+2 + NO3- = CoNO3+
-	log_k	0.2
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	2004921
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	MTQ3.11                       
-		#T and ionic strength:	 0.00 25.0
-Co+2 + 2NO3- = Co(NO3)2
-	log_k	0.5085
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	2004922
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	MTQ3.11                       
-		#T and ionic strength:	 0.50 25.0
-Fe+3 + NO3- = FeNO3+2
-	log_k	1
-	delta_h	-37	kJ
-	-gamma	0	0
-		#                  Id:	2814921
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	NIST46.4                      
-		#T and ionic strength:	 0.00 25.0
-Mn+2 + NO3- = MnNO3+
-	log_k	0.2
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	4704921
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	MTQ3.11                       
-		#T and ionic strength:	 0.00 25.0
-Mn+2 + 2NO3- = Mn(NO3)2
-	log_k	0.6
-	delta_h	-1.6569	kJ
-	-gamma	0	0
-		#                  Id:	4704920
-		#        log K source:	NIST46.3                      
-		#      Delta H source:	MTQ3.11                       
-		#T and ionic strength:	 0.00 25.0
-Cr(OH)2+ + NO3- + 2H+ = CrNO3+2 + 2H2O
-	log_k	8.2094
-	delta_h	-65.4378	kJ
-	-gamma	0	0
-		#                  Id:	2114920
-		#        log K source:	MTQ3.11                       
-		#      Delta H source:	MTQ3.11                       
-		#T and ionic strength:	          
-UO2+2 + NO3- = UO2NO3+
-	log_k	0.3
-	delta_h	-12	kJ
-	-gamma	0	0
-		#                  Id:	8934921
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	NIST46.4                      
-		#T and ionic strength:	 0.00 25.0
-VO2+ + NO3- = VO2NO3
-	log_k	-0.296
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	9034920
-		#        log K source:	NIST46.3                      
-		#      Delta H source:	MTQ3.11                       
-		#T and ionic strength:	 1.00 20.0
-Ca+2 + NO3- = CaNO3+
-	log_k	0.5
-	delta_h	-5.4	kJ
-	-gamma	0	0
-		#                  Id:	1504921
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	NIST46.4                      
-		#T and ionic strength:	 0.00 25.0
-Sr+2 + NO3- = SrNO3+
-	log_k	0.6
-	delta_h	-10	kJ
-	-gamma	0	0
-		#                  Id:	8004921
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	NIST46.4                      
-		#T and ionic strength:	 0.00 25.0
-Ba+2 + NO3- = BaNO3+
-	log_k	0.7
-	delta_h	-13	kJ
-	-gamma	0	0
-		#                  Id:	1004921
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	NIST46.4                      
-		#T and ionic strength:	 0.00 25.0
-H+ + Cyanide- = HCyanide
-	log_k	9.21
-	delta_h	-43.63	kJ
-	-gamma	0	0
-		#                  Id:	3301431
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	NIST46.4                      
-		#T and ionic strength:	 0.00 25.0
-Cd+2 + Cyanide- = CdCyanide+
-	log_k	6.01
-	delta_h	-30	kJ
-	-gamma	0	0
-		#                  Id:	1601431
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	NIST46.4                      
-		#T and ionic strength:	 0.00 25.0
-Cd+2 + 2Cyanide- = Cd(Cyanide)2
-	log_k	11.12
-	delta_h	-54.3	kJ
-	-gamma	0	0
-		#                  Id:	1601432
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	NIST46.4                      
-		#T and ionic strength:	 0.00 25.0
-Cd+2 + 3Cyanide- = Cd(Cyanide)3-
-	log_k	15.65
-	delta_h	-90.3	kJ
-	-gamma	0	0
-		#                  Id:	1601433
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	NIST46.4                      
-		#T and ionic strength:	 0.00 25.0
-Cd+2 + 4Cyanide- = Cd(Cyanide)4-2
-	log_k	17.92
-	delta_h	-112	kJ
-	-gamma	0	0
-		#                  Id:	1601434
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	NIST46.4                      
-		#T and ionic strength:	 0.00 25.0
-Hg(OH)2 + 2H+ + Cyanide- = HgCyanide+ + 2H2O
-	log_k	23.194
-	delta_h	-136.72	kJ
-	-gamma	0	0
-		#                  Id:	3611431
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	NIST46.4                      
-		#T and ionic strength:	 0.00 25.0
-Hg(OH)2 + 2H+ + 2Cyanide- = Hg(Cyanide)2 + 2H2O
-	log_k	38.944
-	delta_h	154.28	kJ
-	-gamma	0	0
-		#                  Id:	3611432
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	NIST46.4                      
-		#T and ionic strength:	 0.00 25.0
-Hg(OH)2 + 2H+ + 3Cyanide- = Hg(Cyanide)3- + 2H2O
-	log_k	42.504
-	delta_h	-262.72	kJ
-	-gamma	0	0
-		#                  Id:	3611433
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	NIST46.4                      
-		#T and ionic strength:	 0.00 25.0
-Hg(OH)2 + 2H+ + 4Cyanide- = Hg(Cyanide)4-2 + 2H2O
-	log_k	45.164
-	delta_h	-288.72	kJ
-	-gamma	0	0
-		#                  Id:	3611434
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	NIST46.4                      
-		#T and ionic strength:	 0.00 25.0
-Cu+ + 2Cyanide- = Cu(Cyanide)2-
-	log_k	21.9145
-	delta_h	-121	kJ
-	-gamma	0	0
-		#                  Id:	2301432
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	NIST46.4                      
-		#T and ionic strength:	 0.10 25.0
-Cu+ + 3Cyanide- = Cu(Cyanide)3-2
-	log_k	27.2145
-	delta_h	-167.4	kJ
-	-gamma	0	0
-		#                  Id:	2301433
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	NIST46.4                      
-		#T and ionic strength:	 0.00 25.0
-Cu+ + 4Cyanide- = Cu(Cyanide)4-3
-	log_k	28.7145
-	delta_h	-214.2	kJ
-	-gamma	0	0
-		#                  Id:	2301431
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	NIST46.4                      
-		#T and ionic strength:	 0.00 25.0
-Ag+ + 2Cyanide- = Ag(Cyanide)2-
-	log_k	20.48
-	delta_h	-137	kJ
-	-gamma	0	0
-		#                  Id:	201432
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	NIST46.4                      
-		#T and ionic strength:	 0.00 25.0
-Ag+ + 3Cyanide- = Ag(Cyanide)3-2
-	log_k	21.7
-	delta_h	-140	kJ
-	-gamma	0	0
-		#                  Id:	201433
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	NIST46.4                      
-		#T and ionic strength:	 0.00 25.0
-Ag+ + H2O + Cyanide- = Ag(Cyanide)OH- + H+
-	log_k	-0.777
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	201431
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	MTQ3.11                       
-		#T and ionic strength:	 0.00 25.0
-Ni+2 + 4Cyanide- = Ni(Cyanide)4-2
-	log_k	30.2
-	delta_h	-180	kJ
-	-gamma	0	0
-		#                  Id:	5401431
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	NIST46.4                      
-		#T and ionic strength:	 0.00 25.0
-Ni+2 + 4Cyanide- + H+ = NiH(Cyanide)4-
-	log_k	36.0289
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	5401432
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	MTQ3.11                       
-		#T and ionic strength:	 0.10 25.0
-Ni+2 + 4Cyanide- + 2H+ = NiH2Cyanide4
-	log_k	40.7434
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	5401433
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	MTQ3.11                       
-		#T and ionic strength:	 0.10 25.0
-Ni+2 + 4Cyanide- + 3H+ = NiH3(Cyanide)4+
-	log_k	43.3434
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	5401434
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	MTQ3.11                       
-		#T and ionic strength:	 0.10 25.0
-Co+2 + 3Cyanide- = Co(Cyanide)3-
-	log_k	14.312
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	2001431
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	MTQ3.11                       
-		#T and ionic strength:	 1.00 25.0
-Co+2 + 5Cyanide- = Co(Cyanide)5-3
-	log_k	23
-	delta_h	-257	kJ
-	-gamma	0	0
-		#                  Id:	2001432
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	NIST46.4                      
-		#T and ionic strength:	 1.00 25.0
-Fe+2 + 6Cyanide- = Fe(Cyanide)6-4
-	log_k	35.4
-	delta_h	-358	kJ
-	-gamma	0	0
-		#                  Id:	2801431
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	NIST46.4                      
-		#T and ionic strength:	 0.00 25.0
-H+ + Fe+2 + 6Cyanide- = HFe(Cyanide)6-3
-	log_k	39.71
-	delta_h	-356	kJ
-	-gamma	0	0
-		#                  Id:	2801432
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	NIST46.4                      
-		#T and ionic strength:	 0.00 25.0
-2H+ + Fe+2 + 6Cyanide- = H2Fe(Cyanide)6-2
-	log_k	42.11
-	delta_h	-352	kJ
-	-gamma	0	0
-		#                  Id:	2801433
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	NIST46.4                      
-		#T and ionic strength:	 0.00 25.0
-Fe+3 + 6Cyanide- = Fe(Cyanide)6-3
-	log_k	43.6
-	delta_h	-293	kJ
-	-gamma	0	0
-		#                  Id:	2811431
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	NIST46.4                      
-		#T and ionic strength:	 0.00 25.0
-2Fe+3 + 6Cyanide- = Fe2(Cyanide)6
-	log_k	47.6355
-	delta_h	-218	kJ
-	-gamma	0	0
-		#                  Id:	2811432
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	NIST46.4                      
-		#T and ionic strength:	 0.50 25.0
-Sn(OH)2 + Fe+3 + 6Cyanide- + 2H+ = SnFe(Cyanide)6- + 2H2O
-	log_k	53.54
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	7901431
-		#        log K source:	Ba1987                        
-		#      Delta H source:	                              
-		#T and ionic strength:	 0.00 25.0
-NH4+ + Fe+2 + 6Cyanide- = NH4Fe(Cyanide)6-3
-	log_k	37.7
-	delta_h	-354	kJ
-	-gamma	0	0
-		#                  Id:	4901431
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	NIST46.4                      
-		#T and ionic strength:	 0.00 25.0
-Tl+ + Fe+2 + 6Cyanide- = TlFe(Cyanide)6-3
-	log_k	38.4
-	delta_h	-365.5	kJ
-	-gamma	0	0
-		#                  Id:	8701432
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	NIST46.4                      
-		#T and ionic strength:	 0.00 25.0
-Mg+2 + Fe+3 + 6Cyanide- = MgFe(Cyanide)6-
-	log_k	46.39
-	delta_h	-290	kJ
-	-gamma	0	0
-		#                  Id:	4601431
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	NIST46.4                      
-		#T and ionic strength:	 0.00 25.0
-Mg+2 + Fe+2 + 6Cyanide- = MgFe(Cyanide)6-2
-	log_k	39.21
-	delta_h	-346	kJ
-	-gamma	0	0
-		#                  Id:	4601432
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	NIST46.4                      
-		#T and ionic strength:	 0.00 25.0
-Ca+2 + Fe+3 + 6Cyanide- = CaFe(Cyanide)6-
-	log_k	46.43
-	delta_h	-291	kJ
-	-gamma	0	0
-		#                  Id:	1501431
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	NIST46.4                      
-		#T and ionic strength:	 0.00 25.0
-Ca+2 + Fe+2 + 6Cyanide- = CaFe(Cyanide)6-2
-	log_k	39.1
-	delta_h	-347	kJ
-	-gamma	0	0
-		#                  Id:	1501432
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	NIST46.4                      
-		#T and ionic strength:	 0.00 25.0
-2Ca+2 + Fe+2 + 6Cyanide- = Ca2Fe(Cyanide)6
-	log_k	40.6
-	delta_h	-350.201	kJ
-	-gamma	0	0
-		#                  Id:	1501433
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	MTQ3.11                       
-		#T and ionic strength:	 0.00 25.0
-Sr+2 + Fe+3 + 6Cyanide- = SrFe(Cyanide)6-
-	log_k	46.45
-	delta_h	-292	kJ
-	-gamma	0	0
-		#                  Id:	8001431
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	NIST46.4                      
-		#T and ionic strength:	 0.00 25.0
-Sr+2 + Fe+2 + 6Cyanide- = SrFe(Cyanide)6-2
-	log_k	39.1
-	delta_h	-350	kJ
-	-gamma	0	0
-		#                  Id:	8001432
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	NIST46.4                      
-		#T and ionic strength:	 0.00 25.0
-Ba+2 + Fe+2 + 6Cyanide- = BaFe(Cyanide)6-2
-	log_k	39.19
-	delta_h	-342	kJ
-	-gamma	0	0
-		#                  Id:	1001430
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	NIST46.4                      
-		#T and ionic strength:	 0.00 25.0
-Ba+2 + Fe+3 + 6Cyanide- = BaFe(Cyanide)6-
-	log_k	46.48
-	delta_h	-292	kJ
-	-gamma	0	0
-		#                  Id:	1001431
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	NIST46.4                      
-		#T and ionic strength:	 0.00 25.0
-Na+ + Fe+2 + 6Cyanide- = NaFe(Cyanide)6-3
-	log_k	37.6
-	delta_h	-354	kJ
-	-gamma	0	0
-		#                  Id:	5001431
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	NIST46.4                      
-		#T and ionic strength:	 0.00 25.0
-K+ + Fe+2 + 6Cyanide- = KFe(Cyanide)6-3
-	log_k	37.75
-	delta_h	-353.9	kJ
-	-gamma	0	0
-		#                  Id:	4101433
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	NIST46.4                      
-		#T and ionic strength:	 0.00 25.0
-K+ + Fe+3 + 6Cyanide- = KFe(Cyanide)6-2
-	log_k	45.04
-	delta_h	-291	kJ
-	-gamma	0	0
-		#                  Id:	4101430
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	NIST46.4                      
-		#T and ionic strength:	 0.00 25.0
-H+ + PO4-3 = HPO4-2
-	log_k	12.375
-	delta_h	-15	kJ
-	-gamma	5	0
-		#                  Id:	3305800
-		#        log K source:	NIST46.3                      
-		#      Delta H source:	NIST46.3                      
-		#T and ionic strength:	 0.00 25.0
-2H+ + PO4-3 = H2PO4-
-	log_k	19.573
-	delta_h	-18	kJ
-	-gamma	5.4	0
-		#                  Id:	3305801
-		#        log K source:	NIST46.3                      
-		#      Delta H source:	NIST46.3                      
-		#T and ionic strength:	 0.00 25.0
-3H+ + PO4-3 = H3PO4
-	log_k	21.721
-	delta_h	-10.1	kJ
-	-gamma	0	0
-		#                  Id:	3305802
-		#        log K source:	NIST46.3                      
-		#      Delta H source:	NIST46.3                      
-		#T and ionic strength:	 0.00 25.0
-Co+2 + H+ + PO4-3 = CoHPO4
-	log_k	15.4128
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	2005800
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	MTQ3.11                       
-		#T and ionic strength:	 0.10 25.0
-Fe+2 + 2H+ + PO4-3 = FeH2PO4+
-	log_k	22.273
-	delta_h	0	kJ
-	-gamma	5.4	0
-		#                  Id:	2805800
-		#        log K source:	NIST46.3                      
-		#      Delta H source:	MTQ3.11                       
-		#T and ionic strength:	 0.00 25.0
-Fe+2 + H+ + PO4-3 = FeHPO4
-	log_k	15.975
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	2805801
-		#        log K source:	NIST46.3                      
-		#      Delta H source:	MTQ3.11                       
-		#T and ionic strength:	 0.00 25.0
-Fe+3 + 2H+ + PO4-3 = FeH2PO4+2
-	log_k	23.8515
-	delta_h	0	kJ
-	-gamma	5.4	0
-		#                  Id:	2815801
-		#        log K source:	NIST46.3                      
-		#      Delta H source:	MTQ3.11                       
-		#T and ionic strength:	 0.50 25.0
-Fe+3 + H+ + PO4-3 = FeHPO4+
-	log_k	22.292
-	delta_h	-30.5432	kJ
-	-gamma	5.4	0
-		#                  Id:	2815800
-		#        log K source:	NIST46.3                      
-		#      Delta H source:	MTQ3.11                       
-		#T and ionic strength:	 0.50 25.0
-Cr(OH)2+ + 4H+ + PO4-3 = CrH2PO4+2 + 2H2O
-	log_k	31.9068
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	2115800
-		#        log K source:	MTQ3.11                       
-		#      Delta H source:	MTQ3.11                       
-		#T and ionic strength:	          
-U+4 + PO4-3 + H+ = UHPO4+2
-	log_k	24.443
-	delta_h	31.38	kJ
-	-gamma	0	0
-		#                  Id:	8915800
-		#        log K source:	MTQ3.11                       
-		#      Delta H source:	MTQ3.11                       
-		#T and ionic strength:	          
-U+4 + 2PO4-3 + 2H+ = U(HPO4)2
-	log_k	46.833
-	delta_h	7.1128	kJ
-	-gamma	0	0
-		#                  Id:	8915801
-		#        log K source:	MTQ3.11                       
-		#      Delta H source:	MTQ3.11                       
-		#T and ionic strength:	          
-U+4 + 3PO4-3 + 3H+ = U(HPO4)3-2
-	log_k	67.564
-	delta_h	-32.6352	kJ
-	-gamma	0	0
-		#                  Id:	8915802
-		#        log K source:	MTQ3.11                       
-		#      Delta H source:	MTQ3.11                       
-		#T and ionic strength:	          
-U+4 + 4PO4-3 + 4H+ = U(HPO4)4-4
-	log_k	88.483
-	delta_h	-110.876	kJ
-	-gamma	0	0
-		#                  Id:	8915803
-		#        log K source:	MTQ3.11                       
-		#      Delta H source:	MTQ3.11                       
-		#T and ionic strength:	          
-UO2+2 + H+ + PO4-3 = UO2HPO4
-	log_k	19.655
-	delta_h	-8.7864	kJ
-	-gamma	0	0
-		#                  Id:	8935800
-		#        log K source:	NIST46.3                      
-		#      Delta H source:	MTQ3.11                       
-		#T and ionic strength:	 0.00 25.0
-UO2+2 + 2PO4-3 + 2H+ = UO2(HPO4)2-2
-	log_k	42.988
-	delta_h	-47.6934	kJ
-	-gamma	0	0
-		#                  Id:	8935801
-		#        log K source:	MTQ3.11                       
-		#      Delta H source:	MTQ3.11                       
-		#T and ionic strength:	          
-UO2+2 + 2H+ + PO4-3 = UO2H2PO4+
-	log_k	22.833
-	delta_h	-15.4808	kJ
-	-gamma	0	0
-		#                  Id:	8935802
-		#        log K source:	NIST46.3                      
-		#      Delta H source:	MTQ3.11                       
-		#T and ionic strength:	 0.00 25.0
-UO2+2 + 2PO4-3 + 4H+ = UO2(H2PO4)2
-	log_k	44.7
-	delta_h	-69.036	kJ
-	-gamma	0	0
-		#                  Id:	8935803
-		#        log K source:	MTQ3.11                       
-		#      Delta H source:	MTQ3.11                       
-		#T and ionic strength:	          
-UO2+2 + 3PO4-3 + 6H+ = UO2(H2PO4)3-
-	log_k	66.245
-	delta_h	-119.662	kJ
-	-gamma	0	0
-		#                  Id:	8935804
-		#        log K source:	MTQ3.11                       
-		#      Delta H source:	MTQ3.11                       
-		#T and ionic strength:	          
-UO2+2 + PO4-3 = UO2PO4-
-	log_k	13.25
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	8935805
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	MTQ3.11                       
-		#T and ionic strength:	 0.00 25.0
-Mg+2 + PO4-3 = MgPO4-
-	log_k	4.654
-	delta_h	12.9704	kJ
-	-gamma	5.4	0
-		#                  Id:	4605800
-		#        log K source:	SCD3.02 (1993 GMa)            
-		#      Delta H source:	MTQ3.11                       
-		#T and ionic strength:	 0.20 25.0
-Mg+2 + 2H+ + PO4-3 = MgH2PO4+
-	log_k	21.2561
-	delta_h	-4.6861	kJ
-	-gamma	5.4	0
-		#                  Id:	4605801
-		#        log K source:	NIST46.3                      
-		#      Delta H source:	MTQ3.11                       
-		#T and ionic strength:	 0.00 37.0
-Mg+2 + H+ + PO4-3 = MgHPO4
-	log_k	15.175
-	delta_h	-3	kJ
-	-gamma	0	0
-		#                  Id:	4605802
-		#        log K source:	NIST46.3                      
-		#      Delta H source:	NIST46.3                      
-		#T and ionic strength:	 0.00 25.0
-Ca+2 + H+ + PO4-3 = CaHPO4
-	log_k	15.035
-	delta_h	-3	kJ
-	-gamma	0	0
-		#                  Id:	1505800
-		#        log K source:	NIST46.3                      
-		#      Delta H source:	NIST46.3                      
-		#T and ionic strength:	 0.00 25.0
-Ca+2 + PO4-3 = CaPO4-
-	log_k	6.46
-	delta_h	12.9704	kJ
-	-gamma	5.4	0
-		#                  Id:	1505801
-		#        log K source:	SCD3.02 (1993 GMa)            
-		#      Delta H source:	MTQ3.11                       
-		#T and ionic strength:	 0.00 25.0
-Ca+2 + 2H+ + PO4-3 = CaH2PO4+
-	log_k	20.923
-	delta_h	-6	kJ
-	-gamma	5.4	0
-		#                  Id:	1505802
-		#        log K source:	NIST46.3                      
-		#      Delta H source:	NIST46.3                      
-		#T and ionic strength:	 0.00 25.0
-Sr+2 + H+ + PO4-3 = SrHPO4
-	log_k	14.8728
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	8005800
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	MTQ3.11                       
-		#T and ionic strength:	 0.10 25.0
-Sr+2 + 2H+ + PO4-3 = SrH2PO4+
-	log_k	20.4019
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	8005801
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	MTQ3.11                       
-		#T and ionic strength:	 0.10 20.0
-Na+ + H+ + PO4-3 = NaHPO4-
-	log_k	13.445
-	delta_h	0	kJ
-	-gamma	5.4	0
-		#                  Id:	5005800
-		#        log K source:	NIST46.3                      
-		#      Delta H source:	MTQ3.11                       
-		#T and ionic strength:	 0.00 25.0
-K+ + H+ + PO4-3 = KHPO4-
-	log_k	13.255
-	delta_h	0	kJ
-	-gamma	5.4	0
-		#                  Id:	4105800
-		#        log K source:	NIST46.3                      
-		#      Delta H source:	MTQ3.11                       
-		#T and ionic strength:	 0.00 25.0
-H3AsO3 = AsO3-3 + 3H+
-	log_k	-34.744
-	delta_h	84.726	kJ
-	-gamma	0	0
-		#                  Id:	3300602
-		#        log K source:	MTQ3.11                       
-		#      Delta H source:	MTQ3.11                       
-		#T and ionic strength:	          
-H3AsO3 = HAsO3-2 + 2H+
-	log_k	-21.33
-	delta_h	59.4086	kJ
-	-gamma	0	0
-		#                  Id:	3300601
-		#        log K source:	MTQ3.11                       
-		#      Delta H source:	MTQ3.11                       
-		#T and ionic strength:	          
-H3AsO3 = H2AsO3- + H+
-	log_k	-9.29
-	delta_h	27.41	kJ
-	-gamma	0	0
-		#                  Id:	3300600
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	NIST2.1.1                     
-		#T and ionic strength:	 0.00 25.0
-H3AsO3 + H+ = H4AsO3+
-	log_k	-0.305
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	3300603
-		#        log K source:	MTQ3.11                       
-		#      Delta H source:	MTQ3.11                       
-		#T and ionic strength:	          
-H3AsO4 = AsO4-3 + 3H+
-	log_k	-20.7
-	delta_h	12.9	kJ
-	-gamma	0	0
-		#                  Id:	3300613
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	NIST46.4                      
-		#T and ionic strength:	 0.00 25.0
-H3AsO4 = HAsO4-2 + 2H+
-	log_k	-9.2
-	delta_h	-4.1	kJ
-	-gamma	0	0
-		#                  Id:	3300612
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	NIST46.4                      
-		#T and ionic strength:	 0.00 25.0
-H3AsO4 = H2AsO4- + H+
-	log_k	-2.24
-	delta_h	-7.1	kJ
-	-gamma	0	0
-		#                  Id:	3300611
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	NIST46.4                      
-		#T and ionic strength:	 0.00 25.0
-Sb(OH)3 + H2O = Sb(OH)4- + H+
-	log_k	-12.0429
-	delta_h	69.8519	kJ
-	-gamma	0	0
-		#                  Id:	7400020
-		#        log K source:	PNL89                         
-		#      Delta H source:	PNL89                         
-		#T and ionic strength:	          
-Sb(OH)3 + H+ = Sb(OH)2+ + H2O
-	log_k	1.3853
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	7403302
-		#        log K source:	PNL89                         
-		#      Delta H source:	PNL89                         
-		#T and ionic strength:	          
-Sb(OH)3 = HSbO2 + H2O
-	log_k	-0.0105
-	delta_h	-0.13	kJ
-	-gamma	0	0
-		#                  Id:	7400021
-		#        log K source:	NIST2.1.1                     
-		#      Delta H source:	NIST2.1.1                     
-		#T and ionic strength:	          
-Sb(OH)3 = SbO2- + H2O + H+
-	log_k	-11.8011
-	delta_h	70.1866	kJ
-	-gamma	0	0
-		#                  Id:	7403301
-		#        log K source:	PNL89                         
-		#      Delta H source:	PNL89                         
-		#T and ionic strength:	          
-Sb(OH)3 + H+ = SbO+ + 2H2O
-	log_k	0.9228
-	delta_h	8.2425	kJ
-	-gamma	0	0
-		#                  Id:	7403300
-		#        log K source:	PNL89                         
-		#      Delta H source:	PNL89                         
-		#T and ionic strength:	          
-Sb(OH)6- = SbO3- + 3H2O
-	log_k	2.9319
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	7410021
-		#        log K source:	PNL89                         
-		#      Delta H source:	PNL89                         
-		#T and ionic strength:	          
-Sb(OH)6- + 2H+ = SbO2+ + 4H2O
-	log_k	2.3895
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	7413300
-		#        log K source:	PNL89                         
-		#      Delta H source:	PNL89                         
-		#T and ionic strength:	          
-H+ + CO3-2 = HCO3-
-	log_k	10.329
-	delta_h	-14.6	kJ
-	-gamma	5.4	0
-		#                  Id:	3301400
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	NIST46.4                      
-		#T and ionic strength:	 0.00 25.0
-2H+ + CO3-2 = H2CO3
-	log_k	16.681
-	delta_h	-23.76	kJ
-	-gamma	0	0
-		#                  Id:	3301401
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	NIST46.4                      
-		#T and ionic strength:	 0.00 25.0
-Pb+2 + 2CO3-2 = Pb(CO3)2-2
-	log_k	9.938
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	6001400
-		#        log K source:	NIST46.3                      
-		#      Delta H source:	MTQ3.11                       
-		#T and ionic strength:	 0.50 25.0
-Pb+2 + CO3-2 = PbCO3
-	log_k	6.478
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	6001401
-		#        log K source:	NIST46.3                      
-		#      Delta H source:	MTQ3.11                       
-		#T and ionic strength:	 0.50 25.0
-Pb+2 + CO3-2 + H+ = PbHCO3+
-	log_k	13.2
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	6001402
-		#        log K source:	MTQ3.11                       
-		#      Delta H source:	MTQ3.11                       
-		#T and ionic strength:	          
-Zn+2 + CO3-2 = ZnCO3
-	log_k	4.76
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	9501401
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	MTQ3.11                       
-		#T and ionic strength:	 0.00 25.0
-Zn+2 + H+ + CO3-2 = ZnHCO3+
-	log_k	11.829
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	9501400
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	MTQ3.11                       
-		#T and ionic strength:	 0.00 25.0
-Hg(OH)2 + 2H+ + CO3-2 = HgCO3 + 2H2O
-	log_k	18.272
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	3611401
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	MTQ3.11                       
-		#T and ionic strength:	 0.50 25.0
-Hg(OH)2 + 2H+ + 2CO3-2 = Hg(CO3)2-2 + 2H2O
-	log_k	21.772
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	3611402
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	MTQ3.11                       
-		#T and ionic strength:	 0.50 25.0
-Hg(OH)2 + 3H+ + CO3-2 = HgHCO3+ + 2H2O
-	log_k	22.542
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	3611403
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	MTQ3.11                       
-		#T and ionic strength:	 0.50 25.0
-Cd+2 + CO3-2 = CdCO3
-	log_k	4.3578
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	1601401
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	MTQ3.11                       
-		#T and ionic strength:	 0.10 25.0
-Cd+2 + H+ + CO3-2 = CdHCO3+
-	log_k	10.6863
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	1601400
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	MTQ3.11                       
-		#T and ionic strength:	 3.00 25.0
-Cd+2 + 2CO3-2 = Cd(CO3)2-2
-	log_k	7.2278
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	1601403
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	MTQ3.11                       
-		#T and ionic strength:	 0.10 20.0
-Cu+2 + CO3-2 = CuCO3
-	log_k	6.77
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	2311400
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	MTQ3.11                       
-		#T and ionic strength:	 0.00 25.0
-Cu+2 + H+ + CO3-2 = CuHCO3+
-	log_k	12.129
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	2311402
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	MTQ3.11                       
-		#T and ionic strength:	 0.00 25.0
-Cu+2 + 2CO3-2 = Cu(CO3)2-2
-	log_k	10.2
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	2311401
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	MTQ3.11                       
-		#T and ionic strength:	 0.00 25.0
-Ni+2 + CO3-2 = NiCO3
-	log_k	4.5718
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	5401401
-		#        log K source:	NIST46.3                      
-		#      Delta H source:	MTQ3.11                       
-		#T and ionic strength:	 0.70 25.0
-Ni+2 + H+ + CO3-2 = NiHCO3+
-	log_k	12.4199
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	5401400
-		#        log K source:	NIST46.3                      
-		#      Delta H source:	MTQ3.11                       
-		#T and ionic strength:	 0.70 25.0
-Co+2 + CO3-2 = CoCO3
-	log_k	4.228
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	2001400
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	MTQ3.11                       
-		#T and ionic strength:	 0.50 25.0
-Co+2 + H+ + CO3-2 = CoHCO3+
-	log_k	12.2199
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	2001401
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	MTQ3.11                       
-		#T and ionic strength:	 0.70 25.0
-Fe+2 + H+ + CO3-2 = FeHCO3+
-	log_k	11.429
-	delta_h	0	kJ
-	-gamma	6	0
-		#                  Id:	2801400
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	MTQ3.11                       
-		#T and ionic strength:	 0.00 25.0
-Mn+2 + H+ + CO3-2 = MnHCO3+
-	log_k	11.629
-	delta_h	-10.6	kJ
-	-gamma	5	0
-		#                  Id:	4701400
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	NIST46.4                      
-		#T and ionic strength:	 0.00 25.0
-UO2+2 + CO3-2 = UO2CO3
-	log_k	9.6
-	delta_h	4	kJ
-	-gamma	0	0
-		#                  Id:	8931400
-		#        log K source:	NIST46.3                      
-		#      Delta H source:	NIST46.3                      
-		#T and ionic strength:	 0.00 25.0
-UO2+2 + 2CO3-2 = UO2(CO3)2-2
-	log_k	16.9
-	delta_h	16	kJ
-	-gamma	0	0
-		#                  Id:	8931401
-		#        log K source:	NIST46.3                      
-		#      Delta H source:	NIST46.3                      
-		#T and ionic strength:	 0.00 25.0
-UO2+2 + 3CO3-2 = UO2(CO3)3-4
-	log_k	21.6
-	delta_h	-40	kJ
-	-gamma	0	0
-		#                  Id:	8931402
-		#        log K source:	NIST46.3                      
-		#      Delta H source:	NIST46.3                      
-		#T and ionic strength:	 0.00 25.0
-Be+2 + CO3-2 = BeCO3
-	log_k	6.2546
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	1101401
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	MTQ3.11                       
-		#T and ionic strength:	 3.00 25.0
-Mg+2 + CO3-2 = MgCO3
-	log_k	2.92
-	delta_h	12	kJ
-	-gamma	0	0
-		#                  Id:	4601400
-		#        log K source:	NIST46.3                      
-		#      Delta H source:	NIST46.3                      
-		#T and ionic strength:	 0.00 25.0
-Mg+2 + H+ + CO3-2 = MgHCO3+
-	log_k	11.339
-	delta_h	-10.6	kJ
-	-gamma	4	0
-		#                  Id:	4601401
-		#        log K source:	NIST46.3                      
-		#      Delta H source:	NIST46.3                      
-		#T and ionic strength:	 0.00 25.0
-Ca+2 + H+ + CO3-2 = CaHCO3+
-	log_k	11.599
-	delta_h	5.4	kJ
-	-gamma	6	0
-		#                  Id:	1501400
-		#        log K source:	NIST46.3                      
-		#      Delta H source:	NIST46.3                      
-		#T and ionic strength:	 0.00 25.0
-CO3-2 + Ca+2 = CaCO3
-	log_k	3.2
-	delta_h	16	kJ
-	-gamma	0	0
-		#                  Id:	1501401
-		#        log K source:	NIST46.3                      
-		#      Delta H source:	NIST46.3                      
-		#T and ionic strength:	 0.00 25.0
-Sr+2 + CO3-2 = SrCO3
-	log_k	2.81
-	delta_h	20	kJ
-	-gamma	0	0
-		#                  Id:	8001401
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	NIST46.4                      
-		#T and ionic strength:	 0.00 25.0
-Sr+2 + H+ + CO3-2 = SrHCO3+
-	log_k	11.539
-	delta_h	10.4	kJ
-	-gamma	6	0
-		#                  Id:	8001400
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	NIST46.4                      
-		#T and ionic strength:	 0.00 25.0
-Ba+2 + CO3-2 = BaCO3
-	log_k	2.71
-	delta_h	16	kJ
-	-gamma	0	0
-		#                  Id:	1001401
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	NIST46.4                      
-		#T and ionic strength:	 0.00 25.0
-Ba+2 + H+ + CO3-2 = BaHCO3+
-	log_k	11.309
-	delta_h	10.4	kJ
-	-gamma	6	0
-		#                  Id:	1001400
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	NIST46.4                      
-		#T and ionic strength:	 0.00 25.0
-Na+ + CO3-2 = NaCO3-
-	log_k	1.27
-	delta_h	-20.35	kJ
-	-gamma	5.4	0
-		#                  Id:	5001400
-		#        log K source:	NIST46.3                      
-		#      Delta H source:	NIST2.1.1                     
-		#T and ionic strength:	 0.00 25.0
-Na+ + H+ + CO3-2 = NaHCO3
-	log_k	10.079
-	delta_h	-28.3301	kJ
-	-gamma	0	0
-		#                  Id:	5001401
-		#        log K source:	NIST46.3                      
-		#      Delta H source:	NIST2.1.1                     
-		#T and ionic strength:	 0.00 25.0
-H4SiO4 = H2SiO4-2 + 2H+
-	log_k	-23.04
-	delta_h	61	kJ
-	-gamma	5.4	0
-		#                  Id:	3307701
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	NIST46.4                      
-		#T and ionic strength:	 0.00 25.0
-H4SiO4 = H3SiO4- + H+
-	log_k	-9.84
-	delta_h	20	kJ
-	-gamma	4	0
-		#                  Id:	3307700
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	NIST46.4                      
-		#T and ionic strength:	 0.00 25.0
-UO2+2 + H4SiO4 = UO2H3SiO4+ + H+
-	log_k	-1.9111
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	8937700
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	MTQ3.11                       
-		#T and ionic strength:	 0.10 25.0
-H3BO3 = H2BO3- + H+
-	log_k	-9.236
-	delta_h	13	kJ
-	-gamma	2.5	0
-		#                  Id:	3300900
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	NIST46.4                      
-		#T and ionic strength:	 0.00 25.0
-2H3BO3 = H5(BO3)2- + H+
-	log_k	-9.306
-	delta_h	8.4	kJ
-	-gamma	2.5	0
-		#                  Id:	3300901
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	NIST46.4                      
-		#T and ionic strength:	 0.00 25.0
-3H3BO3 = H8(BO3)3- + H+
-	log_k	-7.306
-	delta_h	29.4	kJ
-	-gamma	2.5	0
-		#                  Id:	3300902
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	NIST46.4                      
-		#T and ionic strength:	 0.00 25.0
-Ag+ + H3BO3 = AgH2BO3 + H+
-	log_k	-8.036
-	delta_h	0	kJ
-	-gamma	2.5	0
-		#                  Id:	200901
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	MTQ3.11                       
-		#T and ionic strength:	 0.00 25.0
-Mg+2 + H3BO3 = MgH2BO3+ + H+
-	log_k	-7.696
-	delta_h	13	kJ
-	-gamma	2.5	0
-		#                  Id:	4600901
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	NIST46.4                      
-		#T and ionic strength:	 0.00 25.0
-Ca+2 + H3BO3 = CaH2BO3+ + H+
-	log_k	-7.476
-	delta_h	17	kJ
-	-gamma	2.5	0
-		#                  Id:	1500901
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	NIST46.4                      
-		#T and ionic strength:	 0.00 25.0
-Sr+2 + H3BO3 = SrH2BO3+ + H+
-	log_k	-7.686
-	delta_h	17	kJ
-	-gamma	2.5	0
-		#                  Id:	8000901
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	NIST46.4                      
-		#T and ionic strength:	 0.00 25.0
-Ba+2 + H3BO3 = BaH2BO3+ + H+
-	log_k	-7.746
-	delta_h	17	kJ
-	-gamma	2.5	0
-		#                  Id:	1000901
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	NIST46.4                      
-		#T and ionic strength:	 0.00 25.0
-Na+ + H3BO3 = NaH2BO3 + H+
-	log_k	-9.036
-	delta_h	0	kJ
-	-gamma	2.5	0
-		#                  Id:	5000901
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	MTQ3.11                       
-		#T and ionic strength:	 0.00 25.0
-CrO4-2 + H+ = HCrO4-
-	log_k	6.51
-	delta_h	2	kJ
-	-gamma	0	0
-		#                  Id:	2123300
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	NIST46.4                      
-		#T and ionic strength:	 0.00 25.0
-CrO4-2 + 2H+ = H2CrO4
-	log_k	6.4188
-	delta_h	39	kJ
-	-gamma	0	0
-		#                  Id:	2123301
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	NIST46.4                      
-		#T and ionic strength:	 0.00 20.0
-2CrO4-2 + 2H+ = Cr2O7-2 + H2O
-	log_k	14.56
-	delta_h	-15	kJ
-	-gamma	0	0
-		#                  Id:	2123302
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	NIST46.4                      
-		#T and ionic strength:	 0.00 25.0
-CrO4-2 + Cl- + 2H+ = CrO3Cl- + H2O
-	log_k	7.3086
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	2121800
-		#        log K source:	MTQ3.11                       
-		#      Delta H source:	MTQ3.11                       
-		#T and ionic strength:	          
-CrO4-2 + SO4-2 + 2H+ = CrO3SO4-2 + H2O
-	log_k	8.9937
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	2127320
-		#        log K source:	MTQ3.11                       
-		#      Delta H source:	MTQ3.11                       
-		#T and ionic strength:	          
-CrO4-2 + 4H+ + PO4-3 = CrO3H2PO4- + H2O
-	log_k	29.3634
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	2125800
-		#        log K source:	MTQ3.11                       
-		#      Delta H source:	MTQ3.11                       
-		#T and ionic strength:	          
-CrO4-2 + 3H+ + PO4-3 = CrO3HPO4-2 + H2O
-	log_k	26.6806
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	2125801
-		#        log K source:	MTQ3.11                       
-		#      Delta H source:	MTQ3.11                       
-		#T and ionic strength:	          
-CrO4-2 + Na+ = NaCrO4-
-	log_k	0.6963
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	5002120
-		#        log K source:	MTQ3.11                       
-		#      Delta H source:	MTQ3.11                       
-		#T and ionic strength:	          
-K+ + CrO4-2 = KCrO4-
-	log_k	0.57
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	4102120
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	MTQ3.11                       
-		#T and ionic strength:	 0.00 18.0
-MoO4-2 + H+ = HMoO4-
-	log_k	4.2988
-	delta_h	20	kJ
-	-gamma	0	0
-		#                  Id:	3304801
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	NIST46.4                      
-		#T and ionic strength:	 0.00 20.0
-MoO4-2 + 2H+ = H2MoO4
-	log_k	8.1636
-	delta_h	-26	kJ
-	-gamma	0	0
-		#                  Id:	3304802
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	NIST46.4                      
-		#T and ionic strength:	 0.00 20.0
-7MoO4-2 + 8H+ = Mo7O24-6 + 4H2O
-	log_k	52.99
-	delta_h	-228	kJ
-	-gamma	0	0
-		#                  Id:	3304803
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	NIST46.4                      
-		#T and ionic strength:	 0.10 25.0
-7MoO4-2 + 9H+ = HMo7O24-5 + 4H2O
-	log_k	59.3768
-	delta_h	-218	kJ
-	-gamma	0	0
-		#                  Id:	3304804
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	NIST46.4                      
-		#T and ionic strength:	 0.10 25.0
-7MoO4-2 + 10H+ = H2Mo7O24-4 + 4H2O
-	log_k	64.159
-	delta_h	-215	kJ
-	-gamma	0	0
-		#                  Id:	3304805
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	NIST46.4                      
-		#T and ionic strength:	 0.10 25.0
-7MoO4-2 + 11H+ = H3Mo7O24-3 + 4H2O
-	log_k	67.405
-	delta_h	-217	kJ
-	-gamma	0	0
-		#                  Id:	3304806
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	NIST46.4                      
-		#T and ionic strength:	 1.00 25.0
-6MoO4-2 + Al+3 + 6H+ = AlMo6O21-3 + 3H2O
-	log_k	54.9925
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	304801
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	MTQ3.11                       
-		#T and ionic strength:	 0.50 25.0
-MoO4-2 + 2Ag+ = Ag2MoO4
-	log_k	-0.4219
-	delta_h	-1.18	kJ
-	-gamma	0	0
-		#                  Id:	204801
-		#        log K source:	Bard85                        
-		#      Delta H source:	Bard85                        
-		#T and ionic strength:	          
-VO2+ + 2H2O = VO4-3 + 4H+
-	log_k	-30.2
-	delta_h	-25	kJ
-	-gamma	0	0
-		#                  Id:	9033303
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	NIST46.4                      
-		#T and ionic strength:	 0.00 25.0
-VO2+ + 2H2O = HVO4-2 + 3H+
-	log_k	-15.9
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	9033302
-		#        log K source:	NIST46.3                      
-		#      Delta H source:	NIST46.3                      
-		#T and ionic strength:	 0.00 25.0
-VO2+ + 2H2O = H2VO4- + 2H+
-	log_k	-7.3
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	9033301
-		#        log K source:	NIST46.3                      
-		#      Delta H source:	NIST46.3                      
-		#T and ionic strength:	 0.00 25.0
-VO2+ + 2H2O = H3VO4 + H+
-	log_k	-3.3
-	delta_h	44.4759	kJ
-	-gamma	0	0
-		#                  Id:	9033300
-		#        log K source:	MTQ3.11                       
-		#      Delta H source:	MTQ3.11                       
-		#T and ionic strength:	          
-2VO2+ + 3H2O = V2O7-4 + 6H+
-	log_k	-31.24
-	delta_h	-28	kJ
-	-gamma	0	0
-		#                  Id:	9030020
-		#        log K source:	NIST46.3                      
-		#      Delta H source:	NIST46.3                      
-		#T and ionic strength:	 0.00 25.0
-2VO2+ + 3H2O = HV2O7-3 + 5H+
-	log_k	-20.67
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	9030021
-		#        log K source:	NIST46.3                      
-		#      Delta H source:	MTQ3.11                       
-		#T and ionic strength:	 0.00 25.0
-2VO2+ + 3H2O = H3V2O7- + 3H+
-	log_k	-3.79
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	9030022
-		#        log K source:	MTQ3.11                       
-		#      Delta H source:	MTQ3.11                       
-		#T and ionic strength:	          
-3VO2+ + 3H2O = V3O9-3 + 6H+
-	log_k	-15.88
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	9030023
-		#        log K source:	MTQ3.11                       
-		#      Delta H source:	MTQ3.11                       
-		#T and ionic strength:	          
-4VO2+ + 4H2O = V4O12-4 + 8H+
-	log_k	-20.56
-	delta_h	-87	kJ
-	-gamma	0	0
-		#                  Id:	9030024
-		#        log K source:	NIST46.3                      
-		#      Delta H source:	NIST46.3                      
-		#T and ionic strength:	 0.00 25.0
-10VO2+ + 8H2O = V10O28-6 + 16H+
-	log_k	-24.0943
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	9030025
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	MTQ3.11                       
-		#T and ionic strength:	 0.10 20.0
-10VO2+ + 8H2O = HV10O28-5 + 15H+
-	log_k	-15.9076
-	delta_h	90.0397	kJ
-	-gamma	0	0
-		#                  Id:	9030026
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	MTQ3.11                       
-		#T and ionic strength:	 0.10 20.0
-10VO2+ + 8H2O = H2V10O28-4 + 14H+
-	log_k	-10.7
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	9030027
-		#        log K source:	NIST46.3                      
-		#      Delta H source:	MTQ3.11                       
-		#T and ionic strength:	 0.00 25.0
-Benzoate- + H+ = H(Benzoate)
-	log_k	4.202
-	delta_h	-0.4602	kJ
-	-gamma	0	0
-		#                  Id:	3309171
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
-Benzoate- + Pb+2 = Pb(Benzoate)+
-	log_k	2.4
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	6009171
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
-Benzoate- + Al+3 = Al(Benzoate)+2
-	log_k	2.05
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	309171
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
-Benzoate- + Al+3 + H2O = AlOH(Benzoate)+ + H+
-	log_k	-0.56
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	309172
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
-Benzoate- + Zn+2 = Zn(Benzoate)+
-	log_k	1.7
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	9509171
-		#        log K source:	SCD2.62                       
-		#      Delta H source:	SCD2.62                       
-		#T and ionic strength:	          
-Benzoate- + Cd+2 = Cd(Benzoate)+
-	log_k	1.8
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	1609171
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
-2Benzoate- + Cd+2 = Cd(Benzoate)2
-	log_k	1.82
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	1609172
-		#        log K source:	SCD2.62                       
-		#      Delta H source:	SCD2.62                       
-		#T and ionic strength:	          
-Benzoate- + Cu+2 = Cu(Benzoate)+
-	log_k	2.19
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	2319171
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
-Benzoate- + Ag+ = Ag(Benzoate)
-	log_k	0.91
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	209171
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
-Benzoate- + Ni+2 = Ni(Benzoate)+
-	log_k	1.86
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	5409171
-		#        log K source:	SCD2.62                       
-		#      Delta H source:	SCD2.62                       
-		#T and ionic strength:	          
-Co+2 + Benzoate- = Co(Benzoate)+
-	log_k	1.0537
-	delta_h	12	kJ
-	-gamma	0	0
-		#                  Id:	2009171
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	NIST46.4                      
-		#T and ionic strength:	 0.50 30.0
-Benzoate- + Mn+2 = Mn(Benzoate)+
-	log_k	2.06
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	4709171
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
-Benzoate- + Mg+2 = Mg(Benzoate)+
-	log_k	1.26
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	4609171
-		#        log K source:	SCD2.62                       
-		#      Delta H source:	SCD2.62                       
-		#T and ionic strength:	          
-Benzoate- + Ca+2 = Ca(Benzoate)+
-	log_k	1.55
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	1509171
-		#        log K source:	SCD2.62                       
-		#      Delta H source:	SCD2.62                       
-		#T and ionic strength:	          
-Phenylacetate- + H+ = H(Phenylacetate)
-	log_k	4.31
-	delta_h	2.1757	kJ
-	-gamma	0	0
-		#                  Id:	3309181
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
-Phenylacetate- + Zn+2 = Zn(Phenylacetate)+
-	log_k	1.57
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	9509181
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
-Phenylacetate- + Cu+2 = Cu(Phenylacetate)+
-	log_k	1.97
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	2319181
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
-Co+2 + Phenylacetate- = Co(Phenylacetate)+
-	log_k	0.591
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	2009181
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	 2.00 25.0
-Co+2 + 2Phenylacetate- = Co(Phenylacetate)2
-	log_k	0.4765
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	2009182
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	 2.00 25.0
-Isophthalate-2 + H+ = H(Isophthalate)-
-	log_k	4.5
-	delta_h	1.6736	kJ
-	-gamma	0	0
-		#                  Id:	3309201
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
-Isophthalate-2 + 2H+ = H2(Isophthalate)
-	log_k	8
-	delta_h	1.6736	kJ
-	-gamma	0	0
-		#                  Id:	3309202
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
-Isophthalate-2 + Pb+2 = Pb(Isophthalate)
-	log_k	2.99
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	6009201
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
-2Isophthalate-2 + Pb+2 = Pb(Isophthalate)2-2
-	log_k	4.18
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	6009202
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
-Isophthalate-2 + Pb+2 + H+ = PbH(Isophthalate)+
-	log_k	6.69
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	6009203
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
-Isophthalate-2 + Cd+2 = Cd(Isophthalate)
-	log_k	2.15
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	1609201
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
-2Isophthalate-2 + Cd+2 = Cd(Isophthalate)2-2
-	log_k	2.99
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	1609202
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
-Isophthalate-2 + Cd+2 + H+ = CdH(Isophthalate)+
-	log_k	5.73
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	1609203
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
-Isophthalate-2 + Ca+2 = Ca(Isophthalate)
-	log_k	2
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	1509200
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
-Isophthalate-2 + Ba+2 = Ba(Isophthalate)
-	log_k	1.55
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	1009201
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
-H+ + Diethylamine = H(Diethylamine)+
-	log_k	10.933
-	delta_h	-53.1368	kJ
-	-gamma	0	0
-		#                  Id:	3309551
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
-Zn+2 + Diethylamine = Zn(Diethylamine)+2
-	log_k	2.74
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	9509551
-		#        log K source:	SCD2.62                       
-		#      Delta H source:	SCD2.62                       
-		#T and ionic strength:	          
-Zn+2 + 2Diethylamine = Zn(Diethylamine)2+2
-	log_k	5.27
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	9509552
-		#        log K source:	SCD2.62                       
-		#      Delta H source:	SCD2.62                       
-		#T and ionic strength:	          
-Zn+2 + 3Diethylamine = Zn(Diethylamine)3+2
-	log_k	7.71
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	9509553
-		#        log K source:	SCD2.62                       
-		#      Delta H source:	SCD2.62                       
-		#T and ionic strength:	          
-Zn+2 + 4Diethylamine = Zn(Diethylamine)4+2
-	log_k	9.84
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	9509554
-		#        log K source:	SCD2.62                       
-		#      Delta H source:	SCD2.62                       
-		#T and ionic strength:	          
-Cd+2 + Diethylamine = Cd(Diethylamine)+2
-	log_k	2.73
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	1609551
-		#        log K source:	SCD2.62                       
-		#      Delta H source:	SCD2.62                       
-		#T and ionic strength:	          
-Cd+2 + 2Diethylamine = Cd(Diethylamine)2+2
-	log_k	4.86
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	1609552
-		#        log K source:	SCD2.62                       
-		#      Delta H source:	SCD2.62                       
-		#T and ionic strength:	          
-Cd+2 + 3Diethylamine = Cd(Diethylamine)3+2
-	log_k	6.37
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	1609553
-		#        log K source:	SCD2.62                       
-		#      Delta H source:	SCD2.62                       
-		#T and ionic strength:	          
-Cd+2 + 4Diethylamine = Cd(Diethylamine)4+2
-	log_k	7.32
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	1609554
-		#        log K source:	SCD2.62                       
-		#      Delta H source:	SCD2.62                       
-		#T and ionic strength:	          
-Ag+ + Diethylamine = Ag(Diethylamine)+
-	log_k	2.98
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	209551
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
-Ag+ + 2Diethylamine = Ag(Diethylamine)2+
-	log_k	6.38
-	delta_h	-44.7688	kJ
-	-gamma	0	0
-		#                  Id:	209552
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
-Ni+2 + Diethylamine = Ni(Diethylamine)+2
-	log_k	2.78
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	5409551
-		#        log K source:	SCD2.62                       
-		#      Delta H source:	SCD2.62                       
-		#T and ionic strength:	          
-Ni+2 + 2Diethylamine = Ni(Diethylamine)2+2
-	log_k	4.97
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	5409552
-		#        log K source:	SCD2.62                       
-		#      Delta H source:	SCD2.62                       
-		#T and ionic strength:	          
-Ni+2 + 3Diethylamine = Ni(Diethylamine)3+2
-	log_k	6.72
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	5409553
-		#        log K source:	SCD2.62                       
-		#      Delta H source:	SCD2.62                       
-		#T and ionic strength:	          
-Ni+2 + 4Diethylamine = Ni(Diethylamine)4+2
-	log_k	7.93
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	5409554
-		#        log K source:	SCD2.62                       
-		#      Delta H source:	SCD2.62                       
-		#T and ionic strength:	          
-Ni+2 + 5Diethylamine = Ni(Diethylamine)5+2
-	log_k	8.87
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	5409555
-		#        log K source:	SCD2.62                       
-		#      Delta H source:	SCD2.62                       
-		#T and ionic strength:	          
-H+ + Butylamine = H(Butylamine)+
-	log_k	10.64
-	delta_h	-58.2831	kJ
-	-gamma	0	0
-		#                  Id:	3309561
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
-Hg(OH)2 + Butylamine + 2H+ = Hg(Butylamine)+2 + 2H2O
-	log_k	14.84
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	3619561
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
-Hg(OH)2 + 2Butylamine + 2H+ = Hg(Butylamine)2+2 + 2H2O
-	log_k	24.24
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	3619562
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
-Hg(OH)2 + 3Butylamine + 2H+ = Hg(Butylamine)3+2 + 2H2O
-	log_k	25.1
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	3619563
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
-Hg(OH)2 + 4Butylamine + 2H+ = Hg(Butylamine)4+2 + 2H2O
-	log_k	26.1
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	3619564
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
-Ag+ + Butylamine = Ag(Butylamine)+
-	log_k	3.42
-	delta_h	-16.736	kJ
-	-gamma	0	0
-		#                  Id:	209561
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
-Ag+ + 2Butylamine = Ag(Butylamine)2+
-	log_k	7.47
-	delta_h	-52.7184	kJ
-	-gamma	0	0
-		#                  Id:	209562
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
-H+ + Methylamine = H(Methylamine)+
-	log_k	10.64
-	delta_h	-55.2288	kJ
-	-gamma	0	0
-		#                  Id:	3309581
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
-Cd+2 + Methylamine = Cd(Methylamine)+2
-	log_k	2.75
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	1609581
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
-Cd+2 + 2Methylamine = Cd(Methylamine)2+2
-	log_k	4.81
-	delta_h	-29.288	kJ
-	-gamma	0	0
-		#                  Id:	1609582
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
-Cd+2 + 3Methylamine = Cd(Methylamine)3+2
-	log_k	5.94
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	1609583
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
-Cd+2 + 4Methylamine = Cd(Methylamine)4+2
-	log_k	6.55
-	delta_h	-58.576	kJ
-	-gamma	0	0
-		#                  Id:	1609584
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
-Hg(OH)2 + Methylamine + 2H+ = Hg(Methylamine)+2 + 2H2O
-	log_k	14.76
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	3619581
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
-Hg(OH)2 + 2Methylamine + 2H+ = Hg(Methylamine)2+2 + 2H2O
-	log_k	23.96
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	3619582
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
-Hg(OH)2 + 3Methylamine + 2H+ = Hg(Methylamine)3+2 + 2H2O
-	log_k	24.3
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	3619583
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
-Hg(OH)2 + 4Methylamine + 2H+ = Hg(Methylamine)4+2 + 2H2O
-	log_k	24.6
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	3619584
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
-Cu+2 + Methylamine = Cu(Methylamine)+2
-	log_k	4.11
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	2319581
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
-Cu+2 + 2Methylamine = Cu(Methylamine)2+2
-	log_k	7.51
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	2319582
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
-Cu+2 + 3Methylamine = Cu(Methylamine)3+2
-	log_k	10.21
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	2319583
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
-Cu+2 + 4Methylamine = Cu(Methylamine)4+2
-	log_k	12.08
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	2319584
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
-Ag+ + Methylamine = Ag(Methylamine)+
-	log_k	3.07
-	delta_h	-12.552	kJ
-	-gamma	0	0
-		#                  Id:	209581
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
-Ag+ + 2Methylamine = Ag(Methylamine)2+
-	log_k	6.89
-	delta_h	-48.9528	kJ
-	-gamma	0	0
-		#                  Id:	209582
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
-Ni+2 + Methylamine = Ni(Methylamine)+2
-	log_k	2.23
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	5409581
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
-H+ + Dimethylamine = H(Dimethylamine)+
-	log_k	10.774
-	delta_h	-50.208	kJ
-	-gamma	0	0
-		#                  Id:	3309591
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
-Ag+ + 2Dimethylamine = Ag(Dimethylamine)2+
-	log_k	5.37
-	delta_h	-40.5848	kJ
-	-gamma	0	0
-		#                  Id:	209591
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
-Ni+2 + Dimethylamine = Ni(Dimethylamine)+2
-	log_k	1.47
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	5409591
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
-H+ + Hexylamine = H(Hexylamine)+
-	log_k	10.63
-	delta_h	-58.576	kJ
-	-gamma	0	0
-		#                  Id:	3309611
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
-Ag+ + Hexylamine = Ag(Hexylamine)+
-	log_k	3.54
-	delta_h	-25.104	kJ
-	-gamma	0	0
-		#                  Id:	209611
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
-Ag+ + 2Hexylamine = Ag(Hexylamine)2+
-	log_k	7.55
-	delta_h	-53.1368	kJ
-	-gamma	0	0
-		#                  Id:	209612
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
-H+ + Ethylenediamine = H(Ethylenediamine)+
-	log_k	9.928
-	delta_h	-49.7896	kJ
-	-gamma	0	0
-		#                  Id:	3309631
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
-2H+ + Ethylenediamine = H2(Ethylenediamine)+2
-	log_k	16.776
-	delta_h	-95.3952	kJ
-	-gamma	0	0
-		#                  Id:	3309632
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
-Pb+2 + Ethylenediamine = Pb(Ethylenediamine)+2
-	log_k	5.04
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	6009631
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
-Pb+2 + 2Ethylenediamine = Pb(Ethylenediamine)2+2
-	log_k	8.5
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	6009632
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
-Zn+2 + Ethylenediamine = Zn(Ethylenediamine)+2
-	log_k	5.66
-	delta_h	-29.288	kJ
-	-gamma	0	0
-		#                  Id:	9509631
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
-Zn+2 + 2Ethylenediamine = Zn(Ethylenediamine)2+2
-	log_k	10.6
-	delta_h	-48.116	kJ
-	-gamma	0	0
-		#                  Id:	9509632
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
-Zn+2 + 3Ethylenediamine = Zn(Ethylenediamine)3+2
-	log_k	13.9
-	delta_h	-71.5464	kJ
-	-gamma	0	0
-		#                  Id:	9509633
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
-Cd+2 + Ethylenediamine = Cd(Ethylenediamine)+2
-	log_k	5.41
-	delta_h	-28.4512	kJ
-	-gamma	0	0
-		#                  Id:	1609631
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
-Cd+2 + 2Ethylenediamine = Cd(Ethylenediamine)2+2
-	log_k	9.9
-	delta_h	-55.6472	kJ
-	-gamma	0	0
-		#                  Id:	1609632
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
-Cd+2 + 3Ethylenediamine = Cd(Ethylenediamine)3+2
-	log_k	11.6
-	delta_h	-82.4248	kJ
-	-gamma	0	0
-		#                  Id:	1609633
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
-Hg(OH)2 + Ethylenediamine + 2H+ = Hg(Ethylenediamine)+2 + 2H2O
-	log_k	20.4
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	3619631
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
-Hg(OH)2 + 2Ethylenediamine + 2H+ = Hg(Ethylenediamine)2+2 + 2H2O
-	log_k	29.3
-	delta_h	-173.218	kJ
-	-gamma	0	0
-		#                  Id:	3619632
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
-Hg(OH)2 + 2Ethylenediamine + 3H+ = HgH(Ethylenediamine)2+3 + 2H2O
-	log_k	34.7
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	3619633
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
-Cu+ + 2Ethylenediamine = Cu(Ethylenediamine)2+
-	log_k	11.2
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	2309631
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
-Cu+2 + Ethylenediamine = Cu(Ethylenediamine)+2
-	log_k	10.5
-	delta_h	-52.7184	kJ
-	-gamma	0	0
-		#                  Id:	2319631
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
-Cu+2 + 2Ethylenediamine = Cu(Ethylenediamine)2+2
-	log_k	19.6
-	delta_h	-105.437	kJ
-	-gamma	0	0
-		#                  Id:	2319632
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
-Ag+ + Ethylenediamine = Ag(Ethylenediamine)+
-	log_k	4.6
-	delta_h	-48.9528	kJ
-	-gamma	0	0
-		#                  Id:	209631
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
-Ag+ + 2Ethylenediamine = Ag(Ethylenediamine)2+
-	log_k	7.5
-	delta_h	-52.3	kJ
-	-gamma	0	0
-		#                  Id:	209632
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
-Ag+ + Ethylenediamine + H+ = AgH(Ethylenediamine)+2
-	log_k	11.99
-	delta_h	-75.312	kJ
-	-gamma	0	0
-		#                  Id:	209633
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
-2Ag+ + Ethylenediamine = Ag2(Ethylenediamine)+2
-	log_k	6.5
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	209634
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
-2Ag+ + 2Ethylenediamine = Ag2(Ethylenediamine)2+2
-	log_k	12.7
-	delta_h	-97.0688	kJ
-	-gamma	0	0
-		#                  Id:	209635
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
-Ag+ + 2Ethylenediamine + 2H+ = Ag(HEthylenediamine)2+3
-	log_k	24
-	delta_h	-150.206	kJ
-	-gamma	0	0
-		#                  Id:	209636
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
-Ag+ + 2Ethylenediamine + H+ = AgH(Ethylenediamine)2+2
-	log_k	8.4
-	delta_h	-47.6976	kJ
-	-gamma	0	0
-		#                  Id:	209637
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
-Ni+2 + Ethylenediamine = Ni(Ethylenediamine)+2
-	log_k	7.32
-	delta_h	-37.656	kJ
-	-gamma	0	0
-		#                  Id:	5409631
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
-Ni+2 + 2Ethylenediamine = Ni(Ethylenediamine)2+2
-	log_k	13.5
-	delta_h	-76.5672	kJ
-	-gamma	0	0
-		#                  Id:	5409632
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
-Ni+2 + 3Ethylenediamine = Ni(Ethylenediamine)3+2
-	log_k	17.6
-	delta_h	-117.152	kJ
-	-gamma	0	0
-		#                  Id:	5409633
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
-Co+2 + Ethylenediamine = Co(Ethylenediamine)+2
-	log_k	5.5
-	delta_h	-28	kJ
-	-gamma	0	0
-		#                  Id:	2009631
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	NIST46.4                      
-		#T and ionic strength:	 0.10 25.0
-Co+2 + 2Ethylenediamine = Co(Ethylenediamine)2+2
-	log_k	10.1
-	delta_h	-58.5	kJ
-	-gamma	0	0
-		#                  Id:	2009632
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	NIST46.4                      
-		#T and ionic strength:	 0.10 25.0
-Co+2 + 3Ethylenediamine = Co(Ethylenediamine)3+2
-	log_k	13.2
-	delta_h	-92.8	kJ
-	-gamma	0	0
-		#                  Id:	2009633
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	NIST46.4                      
-		#T and ionic strength:	 0.10 25.0
-Co+3 + 2Ethylenediamine = Co(Ethylenediamine)2+3
-	log_k	34.7
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	2019631
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	 1.00 25.0
-Co+3 + 3Ethylenediamine = Co(Ethylenediamine)3+3
-	log_k	48.69
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	2019632
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	 1.50 30.0
-Fe+2 + Ethylenediamine = Fe(Ethylenediamine)+2
-	log_k	4.26
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	2809631
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
-Fe+2 + 2Ethylenediamine = Fe(Ethylenediamine)2+2
-	log_k	7.73
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	2809632
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
-Fe+2 + 3Ethylenediamine = Fe(Ethylenediamine)3+2
-	log_k	10.17
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	2809633
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
-Mn+2 + Ethylenediamine = Mn(Ethylenediamine)+2
-	log_k	2.74
-	delta_h	-11.7152	kJ
-	-gamma	0	0
-		#                  Id:	4709631
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
-Mn+2 + 2Ethylenediamine = Mn(Ethylenediamine)2+2
-	log_k	4.8
-	delta_h	-25.104	kJ
-	-gamma	0	0
-		#                  Id:	4709632
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
-Cr(OH)2+ + 2Ethylenediamine + 2H+ = Cr(Ethylenediamine)2+3 + 2H2O
-	log_k	22.57
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	2119631
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
-Cr(OH)2+ + 3Ethylenediamine + 2H+ = Cr(Ethylenediamine)3+3 + 2H2O
-	log_k	29
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	2119632
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
-Mg+2 + Ethylenediamine = Mg(Ethylenediamine)+2
-	log_k	0.37
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	4609631
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
-Ca+2 + Ethylenediamine = Ca(Ethylenediamine)+2
-	log_k	0.11
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	1509631
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
-H+ + Propylamine = H(Propylamine)+
-	log_k	10.566
-	delta_h	-57.53	kJ
-	-gamma	0	0
-		#                  Id:	3309641
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
-Zn+2 + Propylamine = Zn(Propylamine)+2
-	log_k	2.42
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	9509641
-		#        log K source:	SCD2.62                       
-		#      Delta H source:	SCD2.62                       
-		#T and ionic strength:	          
-Zn+2 + 2Propylamine = Zn(Propylamine)2+2
-	log_k	4.85
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	9509642
-		#        log K source:	SCD2.62                       
-		#      Delta H source:	SCD2.62                       
-		#T and ionic strength:	          
-Zn+2 + 3Propylamine = Zn(Propylamine)3+2
-	log_k	7.38
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	9509643
-		#        log K source:	SCD2.62                       
-		#      Delta H source:	SCD2.62                       
-		#T and ionic strength:	          
-Zn+2 + 4Propylamine = Zn(Propylamine)4+2
-	log_k	9.49
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	9509644
-		#        log K source:	SCD2.62                       
-		#      Delta H source:	SCD2.62                       
-		#T and ionic strength:	          
-Cd+2 + Propylamine = Cd(Propylamine)+2
-	log_k	2.62
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	1609641
-		#        log K source:	SCD2.62                       
-		#      Delta H source:	SCD2.62                       
-		#T and ionic strength:	          
-Cd+2 + 2Propylamine = Cd(Propylamine)2+2
-	log_k	4.64
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	1609642
-		#        log K source:	SCD2.62                       
-		#      Delta H source:	SCD2.62                       
-		#T and ionic strength:	          
-Cd+2 + 3Propylamine = Cd(Propylamine)3+2
-	log_k	6.03
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	1609643
-		#        log K source:	SCD2.62                       
-		#      Delta H source:	SCD2.62                       
-		#T and ionic strength:	          
-Ag+ + Propylamine = Ag(Propylamine)+
-	log_k	3.45
-	delta_h	-12.552	kJ
-	-gamma	0	0
-		#                  Id:	209641
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
-Ag+ + 2Propylamine = Ag(Propylamine)2+
-	log_k	7.44
-	delta_h	-53.1368	kJ
-	-gamma	0	0
-		#                  Id:	209642
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
-Ni+2 + Propylamine = Ni(Propylamine)+2
-	log_k	2.81
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	5409641
-		#        log K source:	SCD2.62                       
-		#      Delta H source:	SCD2.62                       
-		#T and ionic strength:	          
-Ni+2 + 2Propylamine = Ni(Propylamine)2+2
-	log_k	5.02
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	5409642
-		#        log K source:	SCD2.62                       
-		#      Delta H source:	SCD2.62                       
-		#T and ionic strength:	          
-Ni+2 + 3Propylamine = Ni(Propylamine)3+2
-	log_k	6.79
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	5409643
-		#        log K source:	SCD2.62                       
-		#      Delta H source:	SCD2.62                       
-		#T and ionic strength:	          
-Ni+2 + 4Propylamine = Ni(Propylamine)4+2
-	log_k	8.31
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	5409644
-		#        log K source:	SCD2.62                       
-		#      Delta H source:	SCD2.62                       
-		#T and ionic strength:	          
-H+ + Isopropylamine = H(Isopropylamine)+
-	log_k	10.67
-	delta_h	-58.3668	kJ
-	-gamma	0	0
-		#                  Id:	3309651
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
-Zn+2 + Isopropylamine = Zn(Isopropylamine)+2
-	log_k	2.37
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	9509651
-		#        log K source:	SCD2.62                       
-		#      Delta H source:	SCD2.62                       
-		#T and ionic strength:	          
-Zn+2 + 2Isopropylamine = Zn(Isopropylamine)2+2
-	log_k	4.67
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	9509652
-		#        log K source:	SCD2.62                       
-		#      Delta H source:	SCD2.62                       
-		#T and ionic strength:	          
-Zn+2 + 3Isopropylamine = Zn(Isopropylamine)3+2
-	log_k	7.14
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	9509653
-		#        log K source:	SCD2.62                       
-		#      Delta H source:	SCD2.62                       
-		#T and ionic strength:	          
-Zn+2 + 4Isopropylamine = Zn(Isopropylamine)4+2
-	log_k	9.44
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	9509654
-		#        log K source:	SCD2.62                       
-		#      Delta H source:	SCD2.62                       
-		#T and ionic strength:	          
-Cd+2 + Isopropylamine = Cd(Isopropylamine)+2
-	log_k	2.55
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	1609651
-		#        log K source:	SCD2.62                       
-		#      Delta H source:	SCD2.62                       
-		#T and ionic strength:	          
-Cd+2 + 2Isopropylamine = Cd(Isopropylamine)2+2
-	log_k	4.57
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	1609652
-		#        log K source:	SCD2.62                       
-		#      Delta H source:	SCD2.62                       
-		#T and ionic strength:	          
-Cd+2 + 3Isopropylamine = Cd(Isopropylamine)3+2
-	log_k	6.07
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	1609653
-		#        log K source:	SCD2.62                       
-		#      Delta H source:	SCD2.62                       
-		#T and ionic strength:	          
-Cd+2 + 4Isopropylamine = Cd(Isopropylamine)4+2
-	log_k	6.9
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	1609654
-		#        log K source:	SCD2.62                       
-		#      Delta H source:	SCD2.62                       
-		#T and ionic strength:	          
-Hg(OH)2 + Isopropylamine + 2H+ = Hg(Isopropylamine)+2 + 2H2O
-	log_k	14.85
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	3619651
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
-Hg(OH)2 + 2Isopropylamine + 2H+ = Hg(Isopropylamine)2+2 + 2H2O
-	log_k	24.37
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	3619652
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
-Ag+ + Isopropylamine = Ag(Isopropylamine)+
-	log_k	3.67
-	delta_h	-23.8488	kJ
-	-gamma	0	0
-		#                  Id:	209651
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
-Ag+ + 2Isopropylamine = Ag(Isopropylamine)2+
-	log_k	7.77
-	delta_h	-59.8312	kJ
-	-gamma	0	0
-		#                  Id:	209652
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
-Ni+2 + Isopropylamine = Ni(Isopropylamine)+2
-	log_k	2.71
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	5409651
-		#        log K source:	SCD2.62                       
-		#      Delta H source:	SCD2.62                       
-		#T and ionic strength:	          
-Ni+2 + 2Isopropylamine = Ni(Isopropylamine)2+2
-	log_k	4.86
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	5409652
-		#        log K source:	SCD2.62                       
-		#      Delta H source:	SCD2.62                       
-		#T and ionic strength:	          
-Ni+2 + 3Isopropylamine = Ni(Isopropylamine)3+2
-	log_k	6.57
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	5409653
-		#        log K source:	SCD2.62                       
-		#      Delta H source:	SCD2.62                       
-		#T and ionic strength:	          
-Ni+2 + 4Isopropylamine = Ni(Isopropylamine)4+2
-	log_k	7.83
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	5409654
-		#        log K source:	SCD2.62                       
-		#      Delta H source:	SCD2.62                       
-		#T and ionic strength:	          
-Ni+2 + 5Isopropylamine = Ni(Isopropylamine)5+2
-	log_k	8.43
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	5409655
-		#        log K source:	SCD2.62                       
-		#      Delta H source:	SCD2.62                       
-		#T and ionic strength:	          
-H+ + Trimethylamine = H(Trimethylamine)+
-	log_k	9.8
-	delta_h	-36.8192	kJ
-	-gamma	0	0
-		#                  Id:	3309661
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
-Ag+ + Trimethylamine = Ag(Trimethylamine)+
-	log_k	1.701
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	209661
-		#        log K source:	SCD2.62                       
-		#      Delta H source:	SCD2.62                       
-		#T and ionic strength:	          
-H+ + Citrate-3 = H(Citrate)-2
-	log_k	6.396
-	delta_h	3.3472	kJ
-	-gamma	0	0
-		#                  Id:	3309671
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
-2H+ + Citrate-3 = H2(Citrate)-
-	log_k	11.157
-	delta_h	1.297	kJ
-	-gamma	0	0
-		#                  Id:	3309672
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
-3H+ + Citrate-3 = H3(Citrate)
-	log_k	14.285
-	delta_h	-2.7614	kJ
-	-gamma	0	0
-		#                  Id:	3309673
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
-Pb+2 + Citrate-3 = Pb(Citrate)-
-	log_k	7.27
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	6009671
-		#        log K source:	SCD2.62                       
-		#      Delta H source:	SCD2.62                       
-		#T and ionic strength:	          
-Pb+2 + 2Citrate-3 = Pb(Citrate)2-4
-	log_k	6.53
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	6009672
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
-Al+3 + Citrate-3 = Al(Citrate)
-	log_k	9.97
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	309671
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
-Al+3 + 2Citrate-3 = Al(Citrate)2-3
-	log_k	14.8
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	309672
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
-Al+3 + Citrate-3 + H+ = AlH(Citrate)+
-	log_k	12.85
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	309673
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
-Tl+ + Citrate-3 = Tl(Citrate)-2
-	log_k	1.48
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	8709671
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
-Zn+2 + Citrate-3 = Zn(Citrate)-
-	log_k	6.21
-	delta_h	8.368	kJ
-	-gamma	0	0
-		#                  Id:	9509671
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
-Zn+2 + 2Citrate-3 = Zn(Citrate)2-4
-	log_k	7.4
-	delta_h	25.104	kJ
-	-gamma	0	0
-		#                  Id:	9509672
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
-Zn+2 + Citrate-3 + H+ = ZnH(Citrate)
-	log_k	10.2
-	delta_h	3.3472	kJ
-	-gamma	0	0
-		#                  Id:	9509673
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
-Zn+2 + Citrate-3 + 2H+ = ZnH2(Citrate)+
-	log_k	12.84
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	9509674
-		#        log K source:	SCD2.62                       
-		#      Delta H source:	SCD2.62                       
-		#T and ionic strength:	          
-Cd+2 + Citrate-3 = Cd(Citrate)-
-	log_k	4.98
-	delta_h	8.368	kJ
-	-gamma	0	0
-		#                  Id:	1609671
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
-Cd+2 + Citrate-3 + H+ = CdH(Citrate)
-	log_k	9.44
-	delta_h	3.3472	kJ
-	-gamma	0	0
-		#                  Id:	1609672
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
-Cd+2 + Citrate-3 + 2H+ = CdH2(Citrate)+
-	log_k	12.9
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	1609673
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
-Cd+2 + 2Citrate-3 = Cd(Citrate)2-4
-	log_k	5.9
-	delta_h	20.92	kJ
-	-gamma	0	0
-		#                  Id:	1609674
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
-Hg(OH)2 + Citrate-3 + 2H+ = Hg(Citrate)- + 2H2O
-	log_k	18.3
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	3619671
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
-Cu+2 + Citrate-3 = Cu(Citrate)-
-	log_k	7.57
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	2319671
-		#        log K source:	SCD2.62                       
-		#      Delta H source:	SCD2.62                       
-		#T and ionic strength:	          
-Cu+2 + 2Citrate-3 = Cu(Citrate)2-4
-	log_k	8.9
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	2319672
-		#        log K source:	SCD2.62                       
-		#      Delta H source:	SCD2.62                       
-		#T and ionic strength:	          
-Cu+2 + Citrate-3 + H+ = CuH(Citrate)
-	log_k	10.87
-	delta_h	11.7152	kJ
-	-gamma	0	0
-		#                  Id:	2319673
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
-Cu+2 + Citrate-3 + 2H+ = CuH2(Citrate)+
-	log_k	13.23
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	2319674
-		#        log K source:	SCD2.62                       
-		#      Delta H source:	SCD2.62                       
-		#T and ionic strength:	          
-2Cu+2 + 2Citrate-3 = Cu2(Citrate)2-2
-	log_k	16.9
-	delta_h	41.84	kJ
-	-gamma	0	0
-		#                  Id:	2319675
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
-Ni+2 + Citrate-3 = Ni(Citrate)-
-	log_k	6.59
-	delta_h	16.736	kJ
-	-gamma	0	0
-		#                  Id:	5409671
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
-Ni+2 + Citrate-3 + H+ = NiH(Citrate)
-	log_k	10.5
-	delta_h	15.8992	kJ
-	-gamma	0	0
-		#                  Id:	5409672
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
-Ni+2 + Citrate-3 + 2H+ = NiH2(Citrate)+
-	log_k	13.3
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	5409673
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
-Ni+2 + 2Citrate-3 = Ni(Citrate)2-4
-	log_k	8.77
-	delta_h	12.552	kJ
-	-gamma	0	0
-		#                  Id:	5409674
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
-Ni+2 + 2Citrate-3 + H+ = NiH(Citrate)2-3
-	log_k	14.9
-	delta_h	32.6352	kJ
-	-gamma	0	0
-		#                  Id:	5409675
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
-Co+2 + Citrate-3 = Co(Citrate)-
-	log_k	6.1867
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	2009671
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	 0.10 25.0
-Co+2 + H+ + Citrate-3 = CoHCitrate
-	log_k	10.4438
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	2009672
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	 0.10 25.0
-Co+2 + 2H+ + Citrate-3 = CoH2Citrate+
-	log_k	12.7859
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	2009673
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	 0.10 20.0
-Fe+2 + Citrate-3 = Fe(Citrate)-
-	log_k	6.1
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	2809671
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
-Fe+2 + Citrate-3 + H+ = FeH(Citrate)
-	log_k	10.2
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	2809672
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
-Fe+3 + Citrate-3 = Fe(Citrate)
-	log_k	13.1
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	2819671
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
-Fe+3 + Citrate-3 + H+ = FeH(Citrate)+
-	log_k	14.4
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	2819672
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
-Mn+2 + Citrate-3 = Mn(Citrate)-
-	log_k	4.28
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	4709671
-		#        log K source:	SCD2.62                       
-		#      Delta H source:	SCD2.62                       
-		#T and ionic strength:	          
-Mn+2 + Citrate-3 + H+ = MnH(Citrate)
-	log_k	9.6
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	4709672
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
-Be+2 + Citrate-3 = Be(Citrate)-
-	log_k	5.534
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	1109671
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	 1.00 25.0
-Be+2 + H+ + Citrate-3 = BeH(Citrate)
-	log_k	9.442
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	1109672
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	 1.00 25.0
-Ca+2 + Citrate-3 = Ca(Citrate)-
-	log_k	4.87
-	delta_h	-8.368	kJ
-	-gamma	0	0
-		#                  Id:	1509671
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
-Ca+2 + Citrate-3 + H+ = CaH(Citrate)
-	log_k	9.26
-	delta_h	-0.8368	kJ
-	-gamma	0	0
-		#                  Id:	1509672
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
-Ca+2 + Citrate-3 + 2H+ = CaH2(Citrate)+
-	log_k	12.257
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	1509673
-		#        log K source:	SCD2.62                       
-		#      Delta H source:	SCD2.62                       
-		#T and ionic strength:	          
-Mg+2 + Citrate-3 = Mg(Citrate)-
-	log_k	4.89
-	delta_h	8.368	kJ
-	-gamma	0	0
-		#                  Id:	4609671
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
-Mg+2 + Citrate-3 + H+ = MgH(Citrate)
-	log_k	8.91
-	delta_h	3.3472	kJ
-	-gamma	0	0
-		#                  Id:	4609672
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
-Mg+2 + Citrate-3 + 2H+ = MgH2(Citrate)+
-	log_k	12.2
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	4609673
-		#        log K source:	SCD2.62                       
-		#      Delta H source:	SCD2.62                       
-		#T and ionic strength:	          
-Sr+2 + Citrate-3 = Sr(Citrate)-
-	log_k	4.3367
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	8009671
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	 0.10 25.0
-Sr+2 + H+ + Citrate-3 = SrH(Citrate)
-	log_k	8.9738
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	8009672
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	 0.10 25.0
-Sr+2 + 2H+ + Citrate-3 = SrH2(Citrate)+
-	log_k	12.4859
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	8009673
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	 0.10 25.0
-Ba+2 + Citrate-3 = Ba(Citrate)-
-	log_k	4.1
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	1009671
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
-Ba+2 + Citrate-3 + H+ = BaH(Citrate)
-	log_k	8.74
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	1009672
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
-Ba+2 + Citrate-3 + 2H+ = BaH2(Citrate)+
-	log_k	12.3
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	1009673
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
-Na+ + Citrate-3 = Na(Citrate)-2
-	log_k	1.03
-	delta_h	-2.8033	kJ
-	-gamma	0	0
-		#                  Id:	5009671
-		#        log K source:	SCD2.62                       
-		#      Delta H source:	SCD2.62                       
-		#T and ionic strength:	          
-2Na+ + Citrate-3 = Na2(Citrate)-
-	log_k	1.5
-	delta_h	-5.1045	kJ
-	-gamma	0	0
-		#                  Id:	5009672
-		#        log K source:	SCD2.62                       
-		#      Delta H source:	SCD2.62                       
-		#T and ionic strength:	          
-Na+ + Citrate-3 + H+ = NaH(Citrate)-
-	log_k	6.45
-	delta_h	-3.5982	kJ
-	-gamma	0	0
-		#                  Id:	5009673
-		#        log K source:	SCD2.62                       
-		#      Delta H source:	SCD2.62                       
-		#T and ionic strength:	          
-K+ + Citrate-3 = K(Citrate)-2
-	log_k	1.1
-	delta_h	5.4392	kJ
-	-gamma	0	0
-		#                  Id:	4109671
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
-H+ + Nta-3 = H(Nta)-2
-	log_k	10.278
-	delta_h	-18.828	kJ
-	-gamma	0	0
-		#                  Id:	3309681
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
-2H+ + Nta-3 = H2(Nta)-
-	log_k	13.22
-	delta_h	-17.9912	kJ
-	-gamma	0	0
-		#                  Id:	3309682
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
-3H+ + Nta-3 = H3(Nta)
-	log_k	15.22
-	delta_h	-16.3176	kJ
-	-gamma	0	0
-		#                  Id:	3309683
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
-4H+ + Nta-3 = H4(Nta)+
-	log_k	16.22
-	delta_h	-16.3176	kJ
-	-gamma	0	0
-		#                  Id:	3309684
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
-Pb+2 + Nta-3 = Pb(Nta)-
-	log_k	12.7
-	delta_h	-15.8992	kJ
-	-gamma	0	0
-		#                  Id:	6009681
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
-Pb+2 + Nta-3 + H+ = PbH(Nta)
-	log_k	15.3
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	6009682
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
-Al+3 + Nta-3 = Al(Nta)
-	log_k	13.3
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	309681
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
-Al+3 + Nta-3 + H+ = AlH(Nta)+
-	log_k	15.2
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	309682
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
-Al+3 + Nta-3 + H2O = AlOH(Nta)- + H+
-	log_k	8
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	309683
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
-Tl+ + Nta-3 = Tl(Nta)-2
-	log_k	5.39
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	8709681
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
-Zn+2 + Nta-3 = Zn(Nta)-
-	log_k	11.95
-	delta_h	-3.7656	kJ
-	-gamma	0	0
-		#                  Id:	9509681
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
-Zn+2 + 2Nta-3 = Zn(Nta)2-4
-	log_k	14.88
-	delta_h	-15.0624	kJ
-	-gamma	0	0
-		#                  Id:	9509682
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
-Zn+2 + Nta-3 + H2O = ZnOH(Nta)-2 + H+
-	log_k	1.46
-	delta_h	46.4424	kJ
-	-gamma	0	0
-		#                  Id:	9509683
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
-Cd+2 + Nta-3 = Cd(Nta)-
-	log_k	11.07
-	delta_h	-16.736	kJ
-	-gamma	0	0
-		#                  Id:	1609681
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
-Cd+2 + 2Nta-3 = Cd(Nta)2-4
-	log_k	15.03
-	delta_h	-38.0744	kJ
-	-gamma	0	0
-		#                  Id:	1609682
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
-Cd+2 + Nta-3 + H2O = CdOH(Nta)-2 + H+
-	log_k	-0.61
-	delta_h	29.288	kJ
-	-gamma	0	0
-		#                  Id:	1609683
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
-Hg(OH)2 + Nta-3 + 2H+ = Hg(Nta)- + 2H2O
-	log_k	21.7
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	3619681
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
-Cu+2 + Nta-3 = Cu(Nta)-
-	log_k	14.4
-	delta_h	-7.9496	kJ
-	-gamma	0	0
-		#                  Id:	2319681
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
-Cu+2 + 2Nta-3 = Cu(Nta)2-4
-	log_k	18.1
-	delta_h	-37.2376	kJ
-	-gamma	0	0
-		#                  Id:	2319682
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
-Cu+2 + Nta-3 + H+ = CuH(Nta)
-	log_k	16.2
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	2319683
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
-Cu+2 + Nta-3 + H2O = CuOH(Nta)-2 + H+
-	log_k	4.8
-	delta_h	25.5224	kJ
-	-gamma	0	0
-		#                  Id:	2319684
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
-Ag+ + Nta-3 = Ag(Nta)-2
-	log_k	6
-	delta_h	-26.3592	kJ
-	-gamma	0	0
-		#                  Id:	209681
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
-Ni+2 + Nta-3 = Ni(Nta)-
-	log_k	12.79
-	delta_h	-10.0416	kJ
-	-gamma	0	0
-		#                  Id:	5409681
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
-Ni+2 + 2Nta-3 = Ni(Nta)2-4
-	log_k	16.96
-	delta_h	-32.6352	kJ
-	-gamma	0	0
-		#                  Id:	5409682
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
-Ni+2 + Nta-3 + H2O = NiOH(Nta)-2 + H+
-	log_k	1.5
-	delta_h	15.0624	kJ
-	-gamma	0	0
-		#                  Id:	5409683
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
-Co+2 + Nta-3 = Co(Nta)-
-	log_k	11.6667
-	delta_h	-0.4	kJ
-	-gamma	0	0
-		#                  Id:	2009681
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	NIST46.4                      
-		#T and ionic strength:	 0.10 25.0
-Co+2 + 2Nta-3 = Co(Nta)2-4
-	log_k	14.9734
-	delta_h	-20	kJ
-	-gamma	0	0
-		#                  Id:	2009682
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	NIST46.4                      
-		#T and ionic strength:	 0.10 25.0
-Co+2 + Nta-3 + H2O = CoOH(Nta)-2 + H+
-	log_k	0.4378
-	delta_h	45.6	kJ
-	-gamma	0	0
-		#                  Id:	2009683
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	NIST46.4                      
-		#T and ionic strength:	 0.10 25.0
-Fe+2 + Nta-3 = Fe(Nta)-
-	log_k	10.19
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	2809681
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
-Fe+2 + 2Nta-3 = Fe(Nta)2-4
-	log_k	12.62
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	2809682
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
-Fe+2 + Nta-3 + H+ = FeH(Nta)
-	log_k	12.29
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	2809683
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
-Fe+2 + Nta-3 + H2O = FeOH(Nta)-2 + H+
-	log_k	-1.06
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	2809684
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
-Fe+3 + Nta-3 = Fe(Nta)
-	log_k	17.8
-	delta_h	13.3888	kJ
-	-gamma	0	0
-		#                  Id:	2819681
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
-Fe+3 + 2Nta-3 = Fe(Nta)2-3
-	log_k	25.9
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	2819682
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
-Fe+3 + Nta-3 + H2O = FeOH(Nta)- + H+
-	log_k	13.23
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	2819683
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
-Mn+2 + Nta-3 = Mn(Nta)-
-	log_k	8.573
-	delta_h	5.8576	kJ
-	-gamma	0	0
-		#                  Id:	4709681
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
-Mn+2 + 2Nta-3 = Mn(Nta)2-4
-	log_k	11.58
-	delta_h	-17.1544	kJ
-	-gamma	0	0
-		#                  Id:	4709682
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
-Cr(OH)2+ + Nta-3 + 2H+ = Cr(Nta) + 2H2O
-	log_k	21.2
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	2119681
-		#        log K source:	SCD2.62                       
-		#      Delta H source:	SCD2.62                       
-		#T and ionic strength:	          
-Cr(OH)2+ + 2Nta-3 + 2H+ = Cr(Nta)2-3 + 2H2O
-	log_k	29.5
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	2119682
-		#        log K source:	SCD2.62                       
-		#      Delta H source:	SCD2.62                       
-		#T and ionic strength:	          
-MoO4-2 + 2H+ + Nta-3 = MoO3(Nta)-3 + H2O
-	log_k	19.5434
-	delta_h	-69	kJ
-	-gamma	0	0
-		#                  Id:	4809681
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	NIST46.4                      
-		#T and ionic strength:	 0.10 25.0
-MoO4-2 + 3H+ + Nta-3 = MoO3H(Nta)-2 + H2O
-	log_k	23.3954
-	delta_h	-71	kJ
-	-gamma	0	0
-		#                  Id:	4809682
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	NIST46.4                      
-		#T and ionic strength:	 1.00 25.0
-MoO4-2 + 4H+ + Nta-3 = MoO3H2(Nta)- + H2O
-	log_k	25.3534
-	delta_h	-71	kJ
-	-gamma	0	0
-		#                  Id:	4809683
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	NIST46.4                      
-		#T and ionic strength:	 1.00 25.0
-Be+2 + Nta-3 = Be(Nta)-
-	log_k	9.0767
-	delta_h	25	kJ
-	-gamma	0	0
-		#                  Id:	1109681
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	NIST46.4                      
-		#T and ionic strength:	 0.10 25.0
-Mg+2 + Nta-3 = Mg(Nta)-
-	log_k	6.5
-	delta_h	17.9912	kJ
-	-gamma	0	0
-		#                  Id:	4609681
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
-Ca+2 + Nta-3 = Ca(Nta)-
-	log_k	7.608
-	delta_h	-5.6902	kJ
-	-gamma	0	0
-		#                  Id:	1509681
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
-Ca+2 + 2Nta-3 = Ca(Nta)2-4
-	log_k	8.81
-	delta_h	-32.6352	kJ
-	-gamma	0	0
-		#                  Id:	1509682
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
-Sr+2 + Nta-3 = Sr(Nta)-
-	log_k	6.2767
-	delta_h	-2.2	kJ
-	-gamma	0	0
-		#                  Id:	8009681
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	NIST46.4                      
-		#T and ionic strength:	 0.10 25.0
-Ba+2 + Nta-3 = Ba(Nta)-
-	log_k	5.875
-	delta_h	-6.025	kJ
-	-gamma	0	0
-		#                  Id:	1009681
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
-H+ + Edta-4 = H(Edta)-3
-	log_k	10.948
-	delta_h	-23.4304	kJ
-	-gamma	0	0
-		#                  Id:	3309691
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
-2H+ + Edta-4 = H2(Edta)-2
-	log_k	17.221
-	delta_h	-41.0032	kJ
-	-gamma	0	0
-		#                  Id:	3309692
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
-3H+ + Edta-4 = H3(Edta)-
-	log_k	20.34
-	delta_h	-35.564	kJ
-	-gamma	0	0
-		#                  Id:	3309693
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
-4H+ + Edta-4 = H4(Edta)
-	log_k	22.5
-	delta_h	-34.3088	kJ
-	-gamma	0	0
-		#                  Id:	3309694
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
-5H+ + Edta-4 = H5(Edta)+
-	log_k	24
-	delta_h	-32.2168	kJ
-	-gamma	0	0
-		#                  Id:	3309695
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
-Sn(OH)2 + 2H+ + Edta-4 = Sn(Edta)-2 + 2H2O
-	log_k	27.026
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	7909691
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	 1.00 20.0
-Sn(OH)2 + 3H+ + Edta-4 = SnH(Edta)- + 2H2O
-	log_k	29.934
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	7909692
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	 1.00 20.0
-Sn(OH)2 + 4H+ + Edta-4 = SnH2(Edta) + 2H2O
-	log_k	31.638
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	7909693
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	 1.00 20.0
-Pb+2 + Edta-4 = Pb(Edta)-2
-	log_k	19.8
-	delta_h	-54.8104	kJ
-	-gamma	0	0
-		#                  Id:	6009691
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
-Pb+2 + Edta-4 + H+ = PbH(Edta)-
-	log_k	23
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	6009692
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
-Pb+2 + Edta-4 + 2H+ = PbH2(Edta)
-	log_k	24.9
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	6009693
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
-Al+3 + Edta-4 = Al(Edta)-
-	log_k	19.1
-	delta_h	52.7184	kJ
-	-gamma	0	0
-		#                  Id:	309690
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
-Al+3 + Edta-4 + H+ = AlH(Edta)
-	log_k	21.8
-	delta_h	36.4008	kJ
-	-gamma	0	0
-		#                  Id:	309691
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
-Al+3 + Edta-4 + H2O = AlOH(Edta)-2 + H+
-	log_k	12.8
-	delta_h	73.6384	kJ
-	-gamma	0	0
-		#                  Id:	309692
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
-Tl+ + Edta-4 = Tl(Edta)-3
-	log_k	7.27
-	delta_h	-43.5136	kJ
-	-gamma	0	0
-		#                  Id:	8709691
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
-Tl+ + Edta-4 + H+ = TlH(Edta)-2
-	log_k	13.68
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	8709692
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
-Zn+2 + Edta-4 = Zn(Edta)-2
-	log_k	18
-	delta_h	-19.2464	kJ
-	-gamma	0	0
-		#                  Id:	9509691
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
-Zn+2 + Edta-4 + H+ = ZnH(Edta)-
-	log_k	21.4
-	delta_h	-28.4512	kJ
-	-gamma	0	0
-		#                  Id:	9509692
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
-Zn+2 + Edta-4 + H2O = ZnOH(Edta)-3 + H+
-	log_k	5.8
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	9509693
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
-Cd+2 + Edta-4 = Cd(Edta)-2
-	log_k	18.2
-	delta_h	-38.0744	kJ
-	-gamma	0	0
-		#                  Id:	1609691
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
-Cd+2 + Edta-4 + H+ = CdH(Edta)-
-	log_k	21.5
-	delta_h	-39.748	kJ
-	-gamma	0	0
-		#                  Id:	1609692
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
-Hg(OH)2 + Edta-4 + 2H+ = Hg(Edta)-2 + 2H2O
-	log_k	29.3
-	delta_h	-125.102	kJ
-	-gamma	0	0
-		#                  Id:	3619691
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
-Hg(OH)2 + Edta-4 + 3H+ = HgH(Edta)- + 2H2O
-	log_k	32.9
-	delta_h	-128.449	kJ
-	-gamma	0	0
-		#                  Id:	3619692
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
-Cu+2 + Edta-4 = Cu(Edta)-2
-	log_k	20.5
-	delta_h	-34.7272	kJ
-	-gamma	0	0
-		#                  Id:	2319691
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
-Cu+2 + Edta-4 + H+ = CuH(Edta)-
-	log_k	24
-	delta_h	-43.0952	kJ
-	-gamma	0	0
-		#                  Id:	2319692
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
-Cu+2 + Edta-4 + 2H+ = CuH2(Edta)
-	log_k	26.2
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	2319693
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
-Cu+2 + Edta-4 + H2O = CuOH(Edta)-3 + H+
-	log_k	8.5
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	2319694
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
-Ag+ + Edta-4 = Ag(Edta)-3
-	log_k	8.08
-	delta_h	-31.38	kJ
-	-gamma	0	0
-		#                  Id:	209691
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
-Ag+ + Edta-4 + H+ = AgH(Edta)-2
-	log_k	15.21
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	209693
-		#        log K source:	SCD2.62                       
-		#      Delta H source:	SCD2.62                       
-		#T and ionic strength:	          
-Ni+2 + Edta-4 = Ni(Edta)-2
-	log_k	20.1
-	delta_h	-30.9616	kJ
-	-gamma	0	0
-		#                  Id:	5409691
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
-Ni+2 + Edta-4 + H+ = NiH(Edta)-
-	log_k	23.6
-	delta_h	-38.4928	kJ
-	-gamma	0	0
-		#                  Id:	5409692
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
-Ni+2 + Edta-4 + H2O = NiOH(Edta)-3 + H+
-	log_k	7.6
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	5409693
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
-Co+2 + Edta-4 = Co(Edta)-2
-	log_k	18.1657
-	delta_h	-15	kJ
-	-gamma	0	0
-		#                  Id:	2009691
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	NIST46.4                      
-		#T and ionic strength:	 0.10 25.0
-Co+2 + Edta-4 + H+ = CoH(Edta)-
-	log_k	21.5946
-	delta_h	-22.9	kJ
-	-gamma	0	0
-		#                  Id:	2009692
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	NIST46.4                      
-		#T and ionic strength:	 0.10 25.0
-Co+2 + Edta-4 + 2H+ = CoH2(Edta)
-	log_k	23.4986
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	2009693
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	 1.00 25.0
-Co+3 + Edta-4 = Co(Edta)-
-	log_k	43.9735
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	2019691
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	 0.10 25.0
-Co+3 + Edta-4 + H+ = CoH(Edta)
-	log_k	47.168
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	2019692
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	 0.10 20.0
-Fe+2 + Edta-4 = Fe(Edta)-2
-	log_k	16
-	delta_h	-16.736	kJ
-	-gamma	0	0
-		#                  Id:	2809690
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
-Fe+2 + Edta-4 + H+ = FeH(Edta)-
-	log_k	19.06
-	delta_h	-27.6144	kJ
-	-gamma	0	0
-		#                  Id:	2809691
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
-Fe+2 + Edta-4 + H2O = FeOH(Edta)-3 + H+
-	log_k	6.5
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	2809692
-		#        log K source:	SCD2.62                       
-		#      Delta H source:	SCD2.62                       
-		#T and ionic strength:	          
-Fe+2 + Edta-4 + 2H2O = Fe(OH)2(Edta)-4 + 2H+
-	log_k	-4
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	2809693
-		#        log K source:	SCD2.62                       
-		#      Delta H source:	SCD2.62                       
-		#T and ionic strength:	          
-Fe+3 + Edta-4 = Fe(Edta)-
-	log_k	27.7
-	delta_h	-11.2968	kJ
-	-gamma	0	0
-		#                  Id:	2819690
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
-Fe+3 + Edta-4 + H+ = FeH(Edta)
-	log_k	29.2
-	delta_h	-11.7152	kJ
-	-gamma	0	0
-		#                  Id:	2819691
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
-Fe+3 + Edta-4 + H2O = FeOH(Edta)-2 + H+
-	log_k	19.9
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	2819692
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
-Fe+3 + Edta-4 + 2H2O = Fe(OH)2(Edta)-3 + 2H+
-	log_k	9.85
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	2819693
-		#        log K source:	SCD2.62                       
-		#      Delta H source:	SCD2.62                       
-		#T and ionic strength:	          
-Mn+2 + Edta-4 = Mn(Edta)-2
-	log_k	15.6
-	delta_h	-19.2464	kJ
-	-gamma	0	0
-		#                  Id:	4709691
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
-Mn+2 + Edta-4 + H+ = MnH(Edta)-
-	log_k	19.1
-	delta_h	-24.2672	kJ
-	-gamma	0	0
-		#                  Id:	4709692
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
-Cr+2 + Edta-4 = Cr(Edta)-2
-	log_k	15.3
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	2109691
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
-Cr+2 + Edta-4 + H+ = CrH(Edta)-
-	log_k	19.1
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	2109692
-		#        log K source:	SCD2.62                       
-		#      Delta H source:	SCD2.62                       
-		#T and ionic strength:	          
-Cr(OH)2+ + Edta-4 + 2H+ = Cr(Edta)- + 2H2O
-	log_k	35.5
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	2119691
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
-Cr(OH)2+ + Edta-4 + 3H+ = CrH(Edta) + 2H2O
-	log_k	37.4
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	2119692
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
-Cr(OH)2+ + Edta-4 + H+ = CrOH(Edta)-2 + H2O
-	log_k	27.7
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	2119693
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
-Be+2 + Edta-4 = Be(Edta)-2
-	log_k	11.4157
-	delta_h	41	kJ
-	-gamma	0	0
-		#                  Id:	1109691
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	NIST46.4                      
-		#T and ionic strength:	 0.10 25.0
-Mg+2 + Edta-4 = Mg(Edta)-2
-	log_k	10.57
-	delta_h	13.8072	kJ
-	-gamma	0	0
-		#                  Id:	4609690
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
-Mg+2 + Edta-4 + H+ = MgH(Edta)-
-	log_k	14.97
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	4609691
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
-Ca+2 + Edta-4 = Ca(Edta)-2
-	log_k	12.42
-	delta_h	-25.5224	kJ
-	-gamma	0	0
-		#                  Id:	1509690
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
-Ca+2 + Edta-4 + H+ = CaH(Edta)-
-	log_k	15.9
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	1509691
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
-Sr+2 + Edta-4 = Sr(Edta)-2
-	log_k	10.4357
-	delta_h	-17	kJ
-	-gamma	0	0
-		#                  Id:	8009691
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	NIST46.4                      
-		#T and ionic strength:	 0.10 25.0
-Sr+2 + Edta-4 + H+ = SrH(Edta)-
-	log_k	14.7946
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	8009692
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	 0.10 20.0
-Ba+2 + Edta-4 = Ba(Edta)-2
-	log_k	7.72
-	delta_h	-20.5016	kJ
-	-gamma	0	0
-		#                  Id:	1009691
-		#        log K source:	SCD2.62                       
-		#      Delta H source:	SCD2.62                       
-		#T and ionic strength:	          
-Na+ + Edta-4 = Na(Edta)-3
-	log_k	2.7
-	delta_h	-5.8576	kJ
-	-gamma	0	0
-		#                  Id:	5009690
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
-K+ + Edta-4 = K(Edta)-3
-	log_k	1.7
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	4109690
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
-H+ + Propionate- = H(Propionate)
-	log_k	4.874
-	delta_h	0.66	kJ
-	-gamma	0	0
-		#                  Id:	3309711
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	NIST46.4                      
-		#T and ionic strength:	 0.00 25.0
-Pb+2 + Propionate- = Pb(Propionate)+
-	log_k	2.64
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	6009711
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	SCD2.62                       
-		#T and ionic strength:	 0.00 35.0
-Pb+2 + 2Propionate- = Pb(Propionate)2
-	log_k	3.1765
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	6009712
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	SCD2.62                       
-		#T and ionic strength:	 2.00 25.0
-Zn+2 + Propionate- = Zn(Propionate)+
-	log_k	1.4389
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	9509711
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	 0.10 25.0
-Zn+2 + 2Propionate- = Zn(Propionate)2
-	log_k	1.842
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	9509712
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	 1.00 25.0
-Cd+2 + Propionate- = Cd(Propionate)+
-	log_k	1.598
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	1609711
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	 1.00 25.0
-Cd+2 + 2Propionate- = Cd(Propionate)2
-	log_k	2.472
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	1609712
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	 1.00 25.0
-Hg(OH)2 + 2H+ + Propionate- = Hg(Propionate)+ + 2H2O
-	log_k	10.594
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	3619711
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	 0.00 25.0
-Cu+2 + Propionate- = Cu(Propionate)+
-	log_k	2.22
-	delta_h	4.1	kJ
-	-gamma	0	0
-		#                  Id:	2319711
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	NIST46.4                      
-		#T and ionic strength:	 0.00 25.0
-Cu+2 + 2Propionate- = Cu(Propionate)2
-	log_k	3.5
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	2319712
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	 0.00 25.0
-Ni+2 + Propionate- = Ni(Propionate)+
-	log_k	0.908
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	5409711
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	SCD2.62                       
-		#T and ionic strength:	 1.00 25.0
-Co+2 + Propionate- = Co(Propionate)+
-	log_k	0.671
-	delta_h	4.6	kJ
-	-gamma	0	0
-		#                  Id:	2009711
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	NIST46.4                      
-		#T and ionic strength:	 2.00 25.0
-Co+2 + 2Propionate- = Co(Propionate)2
-	log_k	0.5565
-	delta_h	16	kJ
-	-gamma	0	0
-		#                  Id:	2009712
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	NIST46.4                      
-		#T and ionic strength:	 2.00 25.0
-Fe+3 + Propionate- = Fe(Propionate)+2
-	log_k	4.012
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	2819711
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	 1.00 20.0
-Cr(OH)2+ + 2H+ + Propionate- = Cr(Propionate)+2 + 2H2O
-	log_k	15.0773
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	2119711
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	SCD2.62                       
-		#T and ionic strength:	 0.50 25.0
-Cr(OH)2+ + 2H+ + 2Propionate- = Cr(Propionate)2+ + 2H2O
-	log_k	17.9563
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	2119712
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	SCD2.62                       
-		#T and ionic strength:	 0.50 25.0
-Cr(OH)2+ + 2H+ + 3Propionate- = Cr(Propionate)3 + 2H2O
-	log_k	20.8858
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	2119713
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	SCD2.62                       
-		#T and ionic strength:	 0.50 25.0
-Mg+2 + Propionate- = Mg(Propionate)+
-	log_k	0.9689
-	delta_h	4.2677	kJ
-	-gamma	0	0
-		#                  Id:	4609710
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	SCD2.62                       
-		#T and ionic strength:	 0.10 25.0
-Ca+2 + Propionate- = Ca(Propionate)+
-	log_k	0.9289
-	delta_h	3.3472	kJ
-	-gamma	0	0
-		#                  Id:	1509710
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	SCD2.62                       
-		#T and ionic strength:	 0.10 25.0
-Sr+2 + Propionate- = Sr(Propionate)+
-	log_k	0.8589
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	8009711
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	 0.10 25.0
-Ba+2 + Propionate- = Ba(Propionate)+
-	log_k	0.7689
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	1009711
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	SCD2.62                       
-		#T and ionic strength:	 0.10 25.0
-Ba+2 + 2Propionate- = Ba(Propionate)2
-	log_k	0.9834
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	1009712
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	SCD2.62                       
-		#T and ionic strength:	 0.10 25.0
-H+ + Butyrate- = H(Butyrate)
-	log_k	4.819
-	delta_h	2.8	kJ
-	-gamma	0	0
-		#                  Id:	3309721
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	NIST46.4                      
-		#T and ionic strength:	 0.00 25.0
-Pb+2 + Butyrate- = Pb(Butyrate)+
-	log_k	2.101
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	6009721
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	SCD2.62                       
-		#T and ionic strength:	 2.00 25.0
-Zn+2 + Butyrate- = Zn(Butyrate)+
-	log_k	1.4289
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	9509721
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	 0.10 25.0
-Hg(OH)2 + 2H+ + Butyrate- = Hg(Butyrate)+ + 2H2O
-	log_k	10.3529
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	3619721
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	 0.10 25.0
-Cu+2 + Butyrate- = Cu(Butyrate)+
-	log_k	2.14
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	2319721
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	 0.00 25.0
-Ni+2 + Butyrate- = Ni(Butyrate)+
-	log_k	0.691
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	5409721
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	SCD2.62                       
-		#T and ionic strength:	 2.00 25.0
-Co+2 + Butyrate- = Co(Butyrate)+
-	log_k	0.591
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	2009721
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	 2.00 25.0
-Co+2 + 2Butyrate- = Co(Butyrate)2
-	log_k	0.7765
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	2009722
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	 2.00 25.0
-Mg+2 + Butyrate- = Mg(Butyrate)+
-	log_k	0.9589
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	4609720
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	SCD2.62                       
-		#T and ionic strength:	 0.10 25.0
-Ca+2 + Butyrate- = Ca(Butyrate)+
-	log_k	0.9389
-	delta_h	3.3472	kJ
-	-gamma	0	0
-		#                  Id:	1509720
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	SCD2.62                       
-		#T and ionic strength:	 0.10 25.0
-Sr+2 + Butyrate- = Sr(Butyrate)+
-	log_k	0.7889
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	8009721
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	 0.10 25.0
-Ba+2 + Butyrate- = Ba(Butyrate)+
-	log_k	0.7389
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	1009721
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	SCD2.62                       
-		#T and ionic strength:	 0.10 25.0
-Ba+2 + 2Butyrate- = Ba(Butyrate)2
-	log_k	0.88
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	1009722
-		#        log K source:	SCD2.62                       
-		#      Delta H source:	SCD2.62                       
-		#T and ionic strength:	          
-H+ + Isobutyrate- = H(Isobutyrate)
-	log_k	4.849
-	delta_h	3.2217	kJ
-	-gamma	0	0
-		#                  Id:	3309731
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
-Zn+2 + Isobutyrate- = Zn(Isobutyrate)+
-	log_k	1.44
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	9509731
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
-Cu+2 + Isobutyrate- = Cu(Isobutyrate)+
-	log_k	2.17
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	2319731
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
-Cu+2 + 2Isobutyrate- = Cu(Isobutyrate)2
-	log_k	3.3
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	2319732
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
-Fe+3 + Isobutyrate- = Fe(Isobutyrate)+2
-	log_k	4.2
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	2819731
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
-Ca+2 + Isobutyrate- = Ca(Isobutyrate)+
-	log_k	0.51
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	1509731
-		#        log K source:	SCD2.62                       
-		#      Delta H source:	SCD2.62                       
-		#T and ionic strength:	          
-H+ + Two_picoline = H(Two_picoline)+
-	log_k	5.95
-	delta_h	-25.5224	kJ
-	-gamma	0	0
-		#                  Id:	3309801
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
-Cu+2 + Two_picoline = Cu(Two_picoline)+2
-	log_k	1.3
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	2319801
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
-Cu+2 + 2Two_picoline = Cu(Two_picoline)2+2
-	log_k	2.8
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	2319802
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
-Cu+ + Two_picoline = Cu(Two_picoline)+
-	log_k	5.4
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	2309801
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
-Cu+ + 2Two_picoline = Cu(Two_picoline)2+
-	log_k	7.65
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	2309802
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
-Cu+ + 3Two_picoline = Cu(Two_picoline)3+
-	log_k	8.5
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	2309803
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
-Ag+ + Two_picoline = Ag(Two_picoline)+
-	log_k	2.32
-	delta_h	-24.2672	kJ
-	-gamma	0	0
-		#                  Id:	209801
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
-Ag+ + 2Two_picoline = Ag(Two_picoline)2+
-	log_k	4.68
-	delta_h	-42.6768	kJ
-	-gamma	0	0
-		#                  Id:	209802
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
-Ni+2 + Two_picoline = Ni(Two_picoline)+2
-	log_k	0.4
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	5409801
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
-H+ + Three_picoline = H(Three_picoline)+
-	log_k	5.7
-	delta_h	-23.8488	kJ
-	-gamma	0	0
-		#                  Id:	3309811
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
-Zn+2 + Three_picoline = Zn(Three_picoline)+2
-	log_k	1
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	9509811
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
-Zn+2 + 2Three_picoline = Zn(Three_picoline)2+2
-	log_k	2.1
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	9509812
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
-Zn+2 + 3Three_picoline = Zn(Three_picoline)3+2
-	log_k	2.6
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	9509813
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
-Zn+2 + 4Three_picoline = Zn(Three_picoline)4+2
-	log_k	3.7
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	9509814
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
-Cd+2 + Three_picoline = Cd(Three_picoline)+2
-	log_k	1.42
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	1609811
-		#        log K source:	SCD2.62                       
-		#      Delta H source:	SCD2.62                       
-		#T and ionic strength:	          
-Cd+2 + 2Three_picoline = Cd(Three_picoline)2+2
-	log_k	2.27
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	1609812
-		#        log K source:	SCD2.62                       
-		#      Delta H source:	SCD2.62                       
-		#T and ionic strength:	          
-Cd+2 + 3Three_picoline = Cd(Three_picoline)3+2
-	log_k	3.6
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	1609813
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
-Cd+2 + 4Three_picoline = Cd(Three_picoline)4+2
-	log_k	4
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	1609814
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
-Cu+ + Three_picoline = Cu(Three_picoline)+
-	log_k	5.6
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	2309811
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
-Cu+ + 2Three_picoline = Cu(Three_picoline)2+
-	log_k	7.78
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	2309812
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
-Cu+ + 3Three_picoline = Cu(Three_picoline)3+
-	log_k	8.6
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	2309813
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
-Cu+ + 4Three_picoline = Cu(Three_picoline)4+
-	log_k	9
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	2309814
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
-Cu+2 + Three_picoline = Cu(Three_picoline)+2
-	log_k	2.77
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	2319811
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
-Cu+2 + 2Three_picoline = Cu(Three_picoline)2+2
-	log_k	4.8
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	2319812
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
-Cu+2 + 3Three_picoline = Cu(Three_picoline)3+2
-	log_k	6.3
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	2319813
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
-Cu+2 + 4Three_picoline = Cu(Three_picoline)4+2
-	log_k	7.2
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	2319814
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
-Ag+ + Three_picoline = Ag(Three_picoline)+
-	log_k	2.2
-	delta_h	-21.7568	kJ
-	-gamma	0	0
-		#                  Id:	209811
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
-Ag+ + 2Three_picoline = Ag(Three_picoline)2+
-	log_k	4.46
-	delta_h	-49.7896	kJ
-	-gamma	0	0
-		#                  Id:	209812
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
-Ni+2 + Three_picoline = Ni(Three_picoline)+2
-	log_k	1.87
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	5409811
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
-Ni+2 + 2Three_picoline = Ni(Three_picoline)2+2
-	log_k	3.3
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	5409812
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
-Ni+2 + 3Three_picoline = Ni(Three_picoline)3+2
-	log_k	4.1
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	5409813
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
-Ni+2 + 4Three_picoline = Ni(Three_picoline)4+2
-	log_k	4.6
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	5409814
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
-Co+2 + Three_picoline = Co(Three_picoline)+2
-	log_k	1.4
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	2009811
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	 0.50 25.0
-Co+2 + 2Three_picoline = Co(Three_picoline)2+2
-	log_k	2.2
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	2009812
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	 0.50 25.0
-Co+2 + 3Three_picoline = Co(Three_picoline)3+2
-	log_k	2.5
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	2009813
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	 0.50 25.0
-H+ + Four_picoline = H(Four_picoline)+
-	log_k	6.03
-	delta_h	-25.3132	kJ
-	-gamma	0	0
-		#                  Id:	3309821
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
-Zn+2 + Four_picoline = Zn(Four_picoline)+2
-	log_k	1.4
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	9509821
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
-Zn+2 + 2Four_picoline = Zn(Four_picoline)2+2
-	log_k	2.11
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	9509822
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
-Zn+2 + 3Four_picoline = Zn(Four_picoline)3+2
-	log_k	2.85
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	9509823
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
-Cd+2 + Four_picoline = Cd(Four_picoline)+2
-	log_k	1.59
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	1609821
-		#        log K source:	SCD2.62                       
-		#      Delta H source:	SCD2.62                       
-		#T and ionic strength:	          
-Cd+2 + 2Four_picoline = Cd(Four_picoline)2+2
-	log_k	2.4
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	1609822
-		#        log K source:	SCD2.62                       
-		#      Delta H source:	SCD2.62                       
-		#T and ionic strength:	          
-Cd+2 + 3Four_picoline = Cd(Four_picoline)3+2
-	log_k	3.18
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	1609823
-		#        log K source:	SCD2.62                       
-		#      Delta H source:	SCD2.62                       
-		#T and ionic strength:	          
-Cd+2 + 4Four_picoline = Cd(Four_picoline)4+2
-	log_k	4
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	1609824
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
-Cu+ + Four_picoline = Cu(Four_picoline)+
-	log_k	5.65
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	2309821
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
-Cu+ + 2Four_picoline = Cu(Four_picoline)2+
-	log_k	8.2
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	2309822
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
-Cu+ + 3Four_picoline = Cu(Four_picoline)3+
-	log_k	8.8
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	2309823
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
-Cu+ + 4Four_picoline = Cu(Four_picoline)4+
-	log_k	9.2
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	2309824
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
-Cu+2 + Four_picoline = Cu(Four_picoline)+2
-	log_k	2.88
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	2319821
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
-Cu+2 + 2Four_picoline = Cu(Four_picoline)2+2
-	log_k	5.16
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	2319822
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
-Cu+2 + 3Four_picoline = Cu(Four_picoline)3+2
-	log_k	6.77
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	2319823
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
-Cu+2 + 4Four_picoline = Cu(Four_picoline)4+2
-	log_k	8.08
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	2319824
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
-Cu+2 + 5Four_picoline = Cu(Four_picoline)5+2
-	log_k	8.3
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	2319825
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
-Ag+ + Four_picoline = Ag(Four_picoline)+
-	log_k	2.03
-	delta_h	-25.5224	kJ
-	-gamma	0	0
-		#                  Id:	209821
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
-Ag+ + 2Four_picoline = Ag(Four_picoline)2+
-	log_k	4.39
-	delta_h	-53.5552	kJ
-	-gamma	0	0
-		#                  Id:	209822
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
-Ni+2 + Four_picoline = Ni(Four_picoline)+2
-	log_k	2.11
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	5409821
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
-Ni+2 + 2Four_picoline = Ni(Four_picoline)2+2
-	log_k	3.59
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	5409822
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
-Ni+2 + 3Four_picoline = Ni(Four_picoline)3+2
-	log_k	4.34
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	5409823
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
-Ni+2 + 4Four_picoline = Ni(Four_picoline)4+2
-	log_k	4.7
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	5409824
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
-Co+2 + Four_picoline = Co(Four_picoline)+2
-	log_k	1.56
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	2009821
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	 0.50 25.0
-Co+2 + 2Four_picoline = Co(Four_picoline)2+2
-	log_k	2.51
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	2009822
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	 0.50 25.0
-Co+2 + 3Four_picoline = Co(Four_picoline)3+2
-	log_k	2.94
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	2009823
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	 0.50 25.0
-Co+2 + 4Four_picoline = Co(Four_picoline)4+2
-	log_k	3.17
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	2009824
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	 0.50 25.0
-H+ + Formate- = H(Formate)
-	log_k	3.745
-	delta_h	0.1674	kJ
-	-gamma	0	0
-		#                  Id:	3309831
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
-Pb+2 + Formate- = Pb(Formate)+
-	log_k	2.2
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	6009831
-		#        log K source:	SCD2.62                       
-		#      Delta H source:	SCD2.62                       
-		#T and ionic strength:	          
-Zn+2 + Formate- = Zn(Formate)+
-	log_k	1.44
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	9509831
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
-Cd+2 + Formate- = Cd(Formate)+
-	log_k	1.7
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	1609831
-		#        log K source:	SCD2.62                       
-		#      Delta H source:	SCD2.62                       
-		#T and ionic strength:	          
-Hg(OH)2 + Formate- + 2H+ = Hg(Formate)+ + 2H2O
-	log_k	9.6
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	3619831
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
-Cu+2 + Formate- = Cu(Formate)+
-	log_k	2
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	2319831
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
-Ni+2 + Formate- = Ni(Formate)+
-	log_k	1.22
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	5409831
-		#        log K source:	SCD2.62                       
-		#      Delta H source:	SCD2.62                       
-		#T and ionic strength:	          
-Co+2 + Formate- = Co(Formate)+
-	log_k	1.209
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	2009831
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	 0.50 30.0
-Co+2 + 2Formate- = Co(Formate)2
-	log_k	1.1365
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	2009832
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	 2.00 25.0
-Cr+2 + Formate- = Cr(Formate)+
-	log_k	1.07
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	2109831
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
-Mg+2 + Formate- = Mg(Formate)+
-	log_k	1.43
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	4609831
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
-Ca+2 + Formate- = Ca(Formate)+
-	log_k	1.43
-	delta_h	4.184	kJ
-	-gamma	0	0
-		#                  Id:	1509831
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
-Sr+2 + Formate- = Sr(Formate)+
-	log_k	1.39
-	delta_h	4	kJ
-	-gamma	0	0
-		#                  Id:	8009831
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	NIST46.4                      
-		#T and ionic strength:	 0.00 25.0
-Ba+2 + Formate- = Ba(Formate)+
-	log_k	1.38
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	1009831
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
-H+ + Isovalerate- = H(Isovalerate)
-	log_k	4.781
-	delta_h	4.5606	kJ
-	-gamma	0	0
-		#                  Id:	3309841
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
-Zn+2 + Isovalerate- = Zn(Isovalerate)+
-	log_k	1.39
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	9509841
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
-Cu+2 + Isovalerate- = Cu(Isovalerate)+
-	log_k	2.08
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	2319841
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
-Ca+2 + Isovalerate- = Ca(Isovalerate)+
-	log_k	0.2
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	1509841
-		#        log K source:	SCD2.62                       
-		#      Delta H source:	SCD2.62                       
-		#T and ionic strength:	          
-H+ + Valerate- = H(Valerate)
-	log_k	4.843
-	delta_h	2.887	kJ
-	-gamma	0	0
-		#                  Id:	3309851
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
-Cu+2 + Valerate- = Cu(Valerate)+
-	log_k	2.12
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	2319851
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
-Ca+2 + Valerate- = Ca(Valerate)+
-	log_k	0.3
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	1509851
-		#        log K source:	SCD2.62                       
-		#      Delta H source:	SCD2.62                       
-		#T and ionic strength:	          
-Ba+2 + Valerate- = Ba(Valerate)+
-	log_k	-0.2
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	1009851
-		#        log K source:	SCD2.62                       
-		#      Delta H source:	SCD2.62                       
-		#T and ionic strength:	          
-H+ + Acetate- = H(Acetate)
-	log_k	4.757
-	delta_h	0.41	kJ
-	-gamma	0	0
-		#                  Id:	3309921
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	NIST46.4                      
-		#T and ionic strength:	 0.00 25.0
-Sn(OH)2 + 2H+ + Acetate- = Sn(Acetate)+ + 2H2O
-	log_k	10.0213
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	7909921
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	 3.00 25.0
-Sn(OH)2 + 2H+ + 2Acetate- = Sn(Acetate)2 + 2H2O
-	log_k	12.32
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	7909922
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	 3.00 25.0
-Sn(OH)2 + 2H+ + 3Acetate- = Sn(Acetate)3- + 2H2O
-	log_k	13.55
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	7909923
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	 3.00 25.0
-Pb+2 + Acetate- = Pb(Acetate)+
-	log_k	2.68
-	delta_h	-0.4	kJ
-	-gamma	0	0
-		#                  Id:	6009921
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	NIST46.4                      
-		#T and ionic strength:	 0.00 25.0
-Pb+2 + 2Acetate- = Pb(Acetate)2
-	log_k	4.08
-	delta_h	-0.8	kJ
-	-gamma	0	0
-		#                  Id:	6009922
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	NIST46.4                      
-		#T and ionic strength:	 0.00 25.0
-Tl+ + Acetate- = Tl(Acetate)
-	log_k	-0.11
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	8709921
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	 0.00 25.0
-Zn+2 + Acetate- = Zn(Acetate)+
-	log_k	1.58
-	delta_h	8.3	kJ
-	-gamma	0	0
-		#                  Id:	9509921
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	NIST46.4                      
-		#T and ionic strength:	 0.00 25.0
-Zn+2 + 2Acetate- = Zn(Acetate)2
-	log_k	2.6434
-	delta_h	22	kJ
-	-gamma	0	0
-		#                  Id:	9509922
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	NIST46.4                      
-		#T and ionic strength:	 0.10 25.0
-Cd+2 + Acetate- = Cd(Acetate)+
-	log_k	1.93
-	delta_h	9.6	kJ
-	-gamma	0	0
-		#                  Id:	1609921
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	NIST46.4                      
-		#T and ionic strength:	 0.00 25.0
-Cd+2 + 2Acetate- = Cd(Acetate)2
-	log_k	2.86
-	delta_h	15	kJ
-	-gamma	0	0
-		#                  Id:	1609922
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	NIST46.4                      
-		#T and ionic strength:	 0.00 25.0
-Hg(OH)2 + 2H+ + Acetate- = Hg(Acetate)+ + 2H2O
-	log_k	10.494
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	3619920
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	 0.00 25.0
-Hg(OH)2 + 2H+ + 2Acetate- = Hg(Acetate)2 + 2H2O
-	log_k	13.83
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	3619921
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	SCD2.62                       
-		#T and ionic strength:	 3.00 25.0
-Cu+2 + Acetate- = Cu(Acetate)+
-	log_k	2.21
-	delta_h	7.1	kJ
-	-gamma	0	0
-		#                  Id:	2319921
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	NIST46.4                      
-		#T and ionic strength:	 0.00 25.0
-Cu+2 + 2Acetate- = Cu(Acetate)2
-	log_k	3.4
-	delta_h	12	kJ
-	-gamma	0	0
-		#                  Id:	2319922
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	NIST46.4                      
-		#T and ionic strength:	 0.00 25.0
-Cu+2 + 3Acetate- = Cu(Acetate)3-
-	log_k	3.9434
-	delta_h	6.2	kJ
-	-gamma	0	0
-		#                  Id:	2319923
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	NIST46.4                      
-		#T and ionic strength:	 0.10 25.0
-Ag+ + Acetate- = Ag(Acetate)
-	log_k	0.73
-	delta_h	3	kJ
-	-gamma	0	0
-		#                  Id:	209921
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	NIST46.4                      
-		#T and ionic strength:	 0.00 25.0
-Ag+ + 2Acetate- = Ag(Acetate)2-
-	log_k	0.64
-	delta_h	3	kJ
-	-gamma	0	0
-		#                  Id:	209922
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	NIST46.4                      
-		#T and ionic strength:	 0.00 25.0
-Ni+2 + Acetate- = Ni(Acetate)+
-	log_k	1.37
-	delta_h	8.7	kJ
-	-gamma	0	0
-		#                  Id:	5409921
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	NIST46.4                      
-		#T and ionic strength:	 0.00 25.0
-Ni+2 + 2Acetate- = Ni(Acetate)2
-	log_k	2.1
-	delta_h	10	kJ
-	-gamma	0	0
-		#                  Id:	5409922
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	NIST46.4                      
-		#T and ionic strength:	 0.00 25.0
-Co+2 + Acetate- = Co(Acetate)+
-	log_k	1.38
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	2009921
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	 0.00 25.0
-Co+2 + 2Acetate- = Co(Acetate)2
-	log_k	0.7565
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	2009922
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	 2.00 25.0
-Fe+2 + Acetate- = Fe(Acetate)+
-	log_k	1.4
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	2809920
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	 0.00 25.0
-Fe+3 + Acetate- = Fe(Acetate)+2
-	log_k	4.0234
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	2819920
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	 0.10 20.0
-Fe+3 + 2Acetate- = Fe(Acetate)2+
-	log_k	7.5723
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	2819921
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	 0.10 20.0
-Fe+3 + 3Acetate- = Fe(Acetate)3
-	log_k	9.5867
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	2819922
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	 0.10 20.0
-Mn+2 + Acetate- = Mn(Acetate)+
-	log_k	1.4
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	4709920
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	 0.00 25.0
-Cr+2 + Acetate- = Cr(Acetate)+
-	log_k	1.8
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	2109921
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	 0.00 25.0
-Cr+2 + 2Acetate- = Cr(Acetate)2
-	log_k	2.92
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	2109922
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	 0.00 25.0
-Cr(OH)2+ + 2H+ + Acetate- = Cr(Acetate)+2 + 2H2O
-	log_k	15.0073
-	delta_h	-125.62	kJ
-	-gamma	0	0
-		#                  Id:	2119921
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	NIST46.4                      
-		#T and ionic strength:	 0.50 25.0
-Cr(OH)2+ + 2H+ + 2Acetate- = Cr(Acetate)2+ + 2H2O
-	log_k	17.9963
-	delta_h	-117.62	kJ
-	-gamma	0	0
-		#                  Id:	2119922
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	NIST46.4                      
-		#T and ionic strength:	 0.50 25.0
-Cr(OH)2+ + 2H+ + 3Acetate- = Cr(Acetate)3 + 2H2O
-	log_k	20.7858
-	delta_h	-96.62	kJ
-	-gamma	0	0
-		#                  Id:	2119923
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	NIST46.4                      
-		#T and ionic strength:	 0.50 25.0
-Be+2 + Acetate- = Be(Acetate)+
-	log_k	2.0489
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	1109921
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	 0.10 25.0
-Be+2 + 2Acetate- = Be(Acetate)2
-	log_k	3.0034
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	1109922
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	 0.10 25.0
-Mg+2 + Acetate- = Mg(Acetate)+
-	log_k	1.27
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	4609920
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	 0.00 25.0
-Ca+2 + Acetate- = Ca(Acetate)+
-	log_k	1.18
-	delta_h	4	kJ
-	-gamma	0	0
-		#                  Id:	1509920
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	NIST46.4                      
-		#T and ionic strength:	 0.00 25.0
-Sr+2 + Acetate- = Sr(Acetate)+
-	log_k	1.14
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	8009921
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	 0.00 25.0
-Ba+2 + Acetate- = Ba(Acetate)+
-	log_k	1.07
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	1009921
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	 0.00 25.0
-Na+ + Acetate- = Na(Acetate)
-	log_k	-0.18
-	delta_h	12	kJ
-	-gamma	0	0
-		#                  Id:	5009920
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	NIST46.4                      
-		#T and ionic strength:	 0.00 25.0
-K+ + Acetate- = K(Acetate)
-	log_k	-0.1955
-	delta_h	4.184	kJ
-	-gamma	0	0
-		#                  Id:	4109921
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	 0.10 25.0
-H+ + Tartarate-2 = H(Tartarate)-
-	log_k	4.366
-	delta_h	-0.7531	kJ
-	-gamma	0	0
-		#                  Id:	3309931
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
-2H+ + Tartarate-2 = H2(Tartarate)
-	log_k	7.402
-	delta_h	-3.6819	kJ
-	-gamma	0	0
-		#                  Id:	3309932
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
-Sn(OH)2 + 2H+ + Tartarate-2 = Sn(Tartarate) + 2H2O
-	log_k	13.1518
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	7909931
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	 0.10 20.0
-Pb+2 + Tartarate-2 = Pb(Tartarate)
-	log_k	3.98
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	6009931
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
-Al+3 + 2Tartarate-2 = Al(Tartarate)2-
-	log_k	9.37
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	309931
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
-Tl+ + Tartarate-2 = Tl(Tartarate)-
-	log_k	1.4
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	8709931
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
-Tl+ + Tartarate-2 + H+ = TlH(Tartarate)
-	log_k	4.8
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	8709932
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
-Zn+2 + Tartarate-2 = Zn(Tartarate)
-	log_k	3.43
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	9509931
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
-Zn+2 + 2Tartarate-2 = Zn(Tartarate)2-2
-	log_k	5.5
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	9509932
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
-Zn+2 + Tartarate-2 + H+ = ZnH(Tartarate)+
-	log_k	5.9
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	9509933
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
-Cd+2 + Tartarate-2 = Cd(Tartarate)
-	log_k	2.7
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	1609931
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
-Cd+2 + 2Tartarate-2 = Cd(Tartarate)2-2
-	log_k	4.1
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	1609932
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
-Hg(OH)2 + Tartarate-2 + 2H+ = Hg(Tartarate) + 2H2O
-	log_k	14
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	3619931
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
-Cu+2 + Tartarate-2 = Cu(Tartarate)
-	log_k	3.97
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	2319931
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
-Cu+2 + Tartarate-2 + H+ = CuH(Tartarate)+
-	log_k	6.7
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	2319932
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
-Ni+2 + Tartarate-2 = Ni(Tartarate)
-	log_k	3.46
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	5409931
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
-Ni+2 + Tartarate-2 + H+ = NiH(Tartarate)+
-	log_k	5.89
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	5409932
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
-Co+2 + Tartarate-2 = Co(Tartarate)
-	log_k	3.05
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	2009931
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	 0.00 25.0
-Co+2 + 2Tartarate-2 = Co(Tartarate)2-2
-	log_k	4
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	2009932
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	 0.00 25.0
-Co+2 + H+ + Tartarate-2 = CoH(Tartarate)+
-	log_k	5.754
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	2009933
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	 1.00 20.0
-Fe+2 + Tartarate-2 = Fe(Tartarate)
-	log_k	3.1
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	2809931
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
-Fe+3 + Tartarate-2 = Fe(Tartarate)+
-	log_k	7.78
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	2819931
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
-Mn+2 + Tartarate-2 = Mn(Tartarate)
-	log_k	3.38
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	4709931
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
-Mn+2 + Tartarate-2 + H+ = MnH(Tartarate)+
-	log_k	6
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	4709932
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
-Mg+2 + Tartarate-2 = Mg(Tartarate)
-	log_k	2.3
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	4609931
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
-Mg+2 + Tartarate-2 + H+ = MgH(Tartarate)+
-	log_k	5.75
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	4609932
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
-Be+2 + Tartarate-2 = Be(Tartarate)
-	log_k	2.768
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	1109931
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	 0.50 25.0
-Be+2 + 2Tartarate-2 = Be(Tartarate)2-2
-	log_k	4.008
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	1109932
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	 0.50 25.0
-Ca+2 + Tartarate-2 = Ca(Tartarate)
-	log_k	2.8
-	delta_h	-8.368	kJ
-	-gamma	0	0
-		#                  Id:	1509931
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
-Ca+2 + Tartarate-2 + H+ = CaH(Tartarate)+
-	log_k	5.86
-	delta_h	-9.1211	kJ
-	-gamma	0	0
-		#                  Id:	1509932
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
-Sr+2 + Tartarate-2 = Sr(Tartarate)
-	log_k	2.55
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	8009931
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	 0.00 20.0
-Sr+2 + H+ + Tartarate-2 = SrH(Tartarate)+
-	log_k	5.8949
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	8009932
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	 0.10 25.0
-Ba+2 + Tartarate-2 = Ba(Tartarate)
-	log_k	2.54
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	1009931
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
-Ba+2 + Tartarate-2 + H+ = BaH(Tartarate)+
-	log_k	5.77
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	1009932
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
-Na+ + Tartarate-2 = Na(Tartarate)-
-	log_k	0.9
-	delta_h	-0.8368	kJ
-	-gamma	0	0
-		#                  Id:	5009931
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
-Na+ + Tartarate-2 + H+ = NaH(Tartarate)
-	log_k	4.58
-	delta_h	-2.8451	kJ
-	-gamma	0	0
-		#                  Id:	5009932
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
-K+ + Tartarate-2 = K(Tartarate)-
-	log_k	0.8
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	4109931
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
-H+ + Glycine- = H(Glycine)
-	log_k	9.778
-	delta_h	-44.3504	kJ
-	-gamma	0	0
-		#                  Id:	3309941
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
-2H+ + Glycine- = H2(Glycine)+
-	log_k	12.128
-	delta_h	-48.4507	kJ
-	-gamma	0	0
-		#                  Id:	3309942
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
-Pb+2 + Glycine- = Pb(Glycine)+
-	log_k	5.47
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	6009941
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
-Pb+2 + 2Glycine- = Pb(Glycine)2
-	log_k	8.86
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	6009942
-		#        log K source:	SCD2.62                       
-		#      Delta H source:	SCD2.62                       
-		#T and ionic strength:	          
-Tl+ + Glycine- = Tl(Glycine)
-	log_k	1.72
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	8709941
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
-Zn+2 + Glycine- = Zn(Glycine)+
-	log_k	5.38
-	delta_h	-11.7152	kJ
-	-gamma	0	0
-		#                  Id:	9509941
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
-Zn+2 + 2Glycine- = Zn(Glycine)2
-	log_k	9.81
-	delta_h	-24.2672	kJ
-	-gamma	0	0
-		#                  Id:	9509942
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
-Zn+2 + 3Glycine- = Zn(Glycine)3-
-	log_k	12.3
-	delta_h	-39.748	kJ
-	-gamma	0	0
-		#                  Id:	9509943
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
-Cd+2 + Glycine- = Cd(Glycine)+
-	log_k	4.69
-	delta_h	-8.7864	kJ
-	-gamma	0	0
-		#                  Id:	1609941
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
-Cd+2 + 2Glycine- = Cd(Glycine)2
-	log_k	8.4
-	delta_h	-22.5936	kJ
-	-gamma	0	0
-		#                  Id:	1609942
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
-Cd+2 + 3Glycine- = Cd(Glycine)3-
-	log_k	10.7
-	delta_h	-35.9824	kJ
-	-gamma	0	0
-		#                  Id:	1609943
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
-Hg(OH)2 + Glycine- + 2H+ = Hg(Glycine)+ + 2H2O
-	log_k	17
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	3619941
-		#        log K source:	SCD2.62                       
-		#      Delta H source:	SCD2.62                       
-		#T and ionic strength:	          
-Hg(OH)2 + 2Glycine- + 2H+ = Hg(Glycine)2 + 2H2O
-	log_k	25.8
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	3619942
-		#        log K source:	SCD2.62                       
-		#      Delta H source:	SCD2.62                       
-		#T and ionic strength:	          
-Cu+ + 2Glycine- = Cu(Glycine)2-
-	log_k	10.3
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	2309941
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
-Cu+2 + Glycine- = Cu(Glycine)+
-	log_k	8.57
-	delta_h	-25.104	kJ
-	-gamma	0	0
-		#                  Id:	2319941
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
-Cu+2 + 2Glycine- = Cu(Glycine)2
-	log_k	15.7
-	delta_h	-54.8104	kJ
-	-gamma	0	0
-		#                  Id:	2319942
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
-Ag+ + Glycine- = Ag(Glycine)
-	log_k	3.51
-	delta_h	-19.2464	kJ
-	-gamma	0	0
-		#                  Id:	209941
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
-Ag+ + 2Glycine- = Ag(Glycine)2-
-	log_k	6.89
-	delta_h	-48.116	kJ
-	-gamma	0	0
-		#                  Id:	209942
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
-Ni+2 + Glycine- = Ni(Glycine)+
-	log_k	6.15
-	delta_h	-18.828	kJ
-	-gamma	0	0
-		#                  Id:	5409941
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
-Ni+2 + 2Glycine- = Ni(Glycine)2
-	log_k	11.12
-	delta_h	-38.0744	kJ
-	-gamma	0	0
-		#                  Id:	5409942
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
-Ni+2 + 3Glycine- = Ni(Glycine)3-
-	log_k	14.63
-	delta_h	-62.3416	kJ
-	-gamma	0	0
-		#                  Id:	5409943
-		#        log K source:	SCD2.62                       
-		#      Delta H source:	SCD2.62                       
-		#T and ionic strength:	          
-Co+2 + Glycine- = Co(Glycine)+
-	log_k	5.07
-	delta_h	-12	kJ
-	-gamma	0	0
-		#                  Id:	2009941
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	NIST46.4                      
-		#T and ionic strength:	 0.00 25.0
-Co+2 + 2Glycine- = Co(Glycine)2
-	log_k	9.07
-	delta_h	-26	kJ
-	-gamma	0	0
-		#                  Id:	2009942
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	NIST46.4                      
-		#T and ionic strength:	 0.00 25.0
-Co+2 + 3Glycine- = Co(Glycine)3-
-	log_k	11.6
-	delta_h	-41	kJ
-	-gamma	0	0
-		#                  Id:	2009943
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	NIST46.4                      
-		#T and ionic strength:	 0.00 25.0
-Co+2 + Glycine- + H2O = CoOH(Glycine) + H+
-	log_k	-5.02
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	2009944
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	 0.10 25.0
-Fe+2 + Glycine- = Fe(Glycine)+
-	log_k	4.31
-	delta_h	-15.0624	kJ
-	-gamma	0	0
-		#                  Id:	2809941
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
-Fe+2 + 2Glycine- = Fe(Glycine)2
-	log_k	8.29
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	2809942
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
-Fe+3 + Glycine- = Fe(Glycine)+2
-	log_k	9.38
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	2819941
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
-Fe+3 + Glycine- + H+ = FeH(Glycine)+3
-	log_k	11.55
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	2819942
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
-Mn+2 + Glycine- = Mn(Glycine)+
-	log_k	3.19
-	delta_h	-1.2552	kJ
-	-gamma	0	0
-		#                  Id:	4709941
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
-Mn+2 + 2Glycine- = Mn(Glycine)2
-	log_k	5.4
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	4709942
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
-Cr(OH)2+ + Glycine- + 2H+ = Cr(Glycine)+2 + 2H2O
-	log_k	18.7
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	2119941
-		#        log K source:	SCD2.62                       
-		#      Delta H source:	SCD2.62                       
-		#T and ionic strength:	          
-Cr(OH)2+ + 2Glycine- + 2H+ = Cr(Glycine)2+ + 2H2O
-	log_k	25.6
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	2119942
-		#        log K source:	SCD2.62                       
-		#      Delta H source:	SCD2.62                       
-		#T and ionic strength:	          
-Cr(OH)2+ + 3Glycine- + 2H+ = Cr(Glycine)3 + 2H2O
-	log_k	31.6
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	2119943
-		#        log K source:	SCD2.62                       
-		#      Delta H source:	SCD2.62                       
-		#T and ionic strength:	          
-Mg+2 + Glycine- = Mg(Glycine)+
-	log_k	2.08
-	delta_h	4.184	kJ
-	-gamma	0	0
-		#                  Id:	4609941
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
-Ca+2 + Glycine- = Ca(Glycine)+
-	log_k	1.39
-	delta_h	-4.184	kJ
-	-gamma	0	0
-		#                  Id:	1509941
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
-Ca+2 + Glycine- + H+ = CaH(Glycine)+2
-	log_k	10.1
-	delta_h	-35.9824	kJ
-	-gamma	0	0
-		#                  Id:	1509942
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
-Sr+2 + Glycine- = Sr(Glycine)+
-	log_k	0.91
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	8009941
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	 0.00 25.0
-Ba+2 + Glycine- = Ba(Glycine)+
-	log_k	0.77
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	1009941
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
-H+ + Salicylate-2 = H(Salicylate)-
-	log_k	13.7
-	delta_h	-35.7732	kJ
-	-gamma	0	0
-		#                  Id:	3309951
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
-2H+ + Salicylate-2 = H2(Salicylate)
-	log_k	16.8
-	delta_h	-38.7857	kJ
-	-gamma	0	0
-		#                  Id:	3309952
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
-Zn+2 + Salicylate-2 = Zn(Salicylate)
-	log_k	7.71
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	9509951
-		#        log K source:	SCD2.62                       
-		#      Delta H source:	SCD2.62                       
-		#T and ionic strength:	          
-Zn+2 + Salicylate-2 + H+ = ZnH(Salicylate)+
-	log_k	15.5
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	9509952
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
-Cd+2 + Salicylate-2 = Cd(Salicylate)
-	log_k	6.2
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	1609951
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
-Cd+2 + Salicylate-2 + H+ = CdH(Salicylate)+
-	log_k	16
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	1609952
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
-Cu+2 + Salicylate-2 = Cu(Salicylate)
-	log_k	11.3
-	delta_h	-17.9912	kJ
-	-gamma	0	0
-		#                  Id:	2319951
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
-Cu+2 + 2Salicylate-2 = Cu(Salicylate)2-2
-	log_k	19.3
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	2319952
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
-Cu+2 + Salicylate-2 + H+ = CuH(Salicylate)+
-	log_k	14.8
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	2319953
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
-Ni+2 + Salicylate-2 = Ni(Salicylate)
-	log_k	8.2
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	5409951
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
-Ni+2 + 2Salicylate-2 = Ni(Salicylate)2-2
-	log_k	12.64
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	5409952
-		#        log K source:	SCD2.62                       
-		#      Delta H source:	SCD2.62                       
-		#T and ionic strength:	          
-Co+2 + Salicylate-2 = Co(Salicylate)
-	log_k	7.4289
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	2009951
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	 0.10 20.0
-Co+2 + 2Salicylate-2 = Co(Salicylate)2-2
-	log_k	11.8
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	2009952
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	 0.10 20.0
-Fe+2 + Salicylate-2 = Fe(Salicylate)
-	log_k	7.2
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	2809951
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
-Fe+2 + 2Salicylate-2 = Fe(Salicylate)2-2
-	log_k	11.6
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	2809952
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
-Fe+3 + Salicylate-2 = Fe(Salicylate)+
-	log_k	17.6
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	2819951
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
-Fe+3 + 2Salicylate-2 = Fe(Salicylate)2-
-	log_k	29.3
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	2819952
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
-Mn+2 + Salicylate-2 = Mn(Salicylate)
-	log_k	6.5
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	4709951
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
-Mn+2 + 2Salicylate-2 = Mn(Salicylate)2-2
-	log_k	10.1
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	4709952
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
-Be+2 + Salicylate-2 = Be(Salicylate)
-	log_k	13.3889
-	delta_h	-31.7732	kJ
-	-gamma	0	0
-		#                  Id:	1109951
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	NIST46.4                      
-		#T and ionic strength:	 0.10 25.0
-Be+2 + 2Salicylate-2 = Be(Salicylate)2-2
-	log_k	23.25
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	1109952
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	 0.10 25.0
-Mg+2 + Salicylate-2 = Mg(Salicylate)
-	log_k	5.76
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	4609951
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
-Mg+2 + Salicylate-2 + H+ = MgH(Salicylate)+
-	log_k	15.3
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	4609952
-		#        log K source:	SCD2.62                       
-		#      Delta H source:	SCD2.62                       
-		#T and ionic strength:	          
-Ca+2 + Salicylate-2 = Ca(Salicylate)
-	log_k	4.05
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	1509951
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
-Ca+2 + Salicylate-2 + H+ = CaH(Salicylate)+
-	log_k	14.3
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	1509952
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
-Ba+2 + Salicylate-2 + H+ = BaH(Salicylate)+
-	log_k	13.9
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	1009951
-		#        log K source:	SCD2.62                       
-		#      Delta H source:	SCD2.62                       
-		#T and ionic strength:	          
-H+ + Glutamate-2 = H(Glutamate)-
-	log_k	9.96
-	delta_h	-41.0032	kJ
-	-gamma	0	0
-		#                  Id:	3309961
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
-2H+ + Glutamate-2 = H2(Glutamate)
-	log_k	14.26
-	delta_h	-43.5136	kJ
-	-gamma	0	0
-		#                  Id:	3309962
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
-3H+ + Glutamate-2 = H3(Glutamate)+
-	log_k	16.42
-	delta_h	-46.8608	kJ
-	-gamma	0	0
-		#                  Id:	3309963
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
-Pb+2 + Glutamate-2 = Pb(Glutamate)
-	log_k	6.43
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	6009961
-		#        log K source:	SCD2.62                       
-		#      Delta H source:	SCD2.62                       
-		#T and ionic strength:	          
-Pb+2 + 2Glutamate-2 = Pb(Glutamate)2-2
-	log_k	8.61
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	6009962
-		#        log K source:	SCD2.62                       
-		#      Delta H source:	SCD2.62                       
-		#T and ionic strength:	          
-Pb+2 + Glutamate-2 + H+ = PbH(Glutamate)+
-	log_k	14.08
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	6009963
-		#        log K source:	SCD2.62                       
-		#      Delta H source:	SCD2.62                       
-		#T and ionic strength:	          
-Al+3 + Glutamate-2 + H+ = AlH(Glutamate)+2
-	log_k	13.07
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	309961
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
-Zn+2 + Glutamate-2 = Zn(Glutamate)
-	log_k	6.2
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	9509961
-		#        log K source:	SCD2.62                       
-		#      Delta H source:	SCD2.62                       
-		#T and ionic strength:	          
-Zn+2 + 2Glutamate-2 = Zn(Glutamate)2-2
-	log_k	9.13
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	9509962
-		#        log K source:	SCD2.62                       
-		#      Delta H source:	SCD2.62                       
-		#T and ionic strength:	          
-Zn+2 + 3Glutamate-2 = Zn(Glutamate)3-4
-	log_k	9.8
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	9509963
-		#        log K source:	SCD2.62                       
-		#      Delta H source:	SCD2.62                       
-		#T and ionic strength:	          
-Cd+2 + Glutamate-2 = Cd(Glutamate)
-	log_k	4.7
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	1609961
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
-Cd+2 + 2Glutamate-2 = Cd(Glutamate)2-2
-	log_k	7.59
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	1609962
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
-Hg(OH)2 + Glutamate-2 + 2H+ = Hg(Glutamate) + 2H2O
-	log_k	19.8
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	3619961
-		#        log K source:	SCD2.62                       
-		#      Delta H source:	SCD2.62                       
-		#T and ionic strength:	          
-Hg(OH)2 + 2Glutamate-2 + 2H+ = Hg(Glutamate)2-2 + 2H2O
-	log_k	26.2
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	3619962
-		#        log K source:	SCD2.62                       
-		#      Delta H source:	SCD2.62                       
-		#T and ionic strength:	          
-Cu+2 + Glutamate-2 = Cu(Glutamate)
-	log_k	9.17
-	delta_h	-20.92	kJ
-	-gamma	0	0
-		#                  Id:	2319961
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
-Cu+2 + 2Glutamate-2 = Cu(Glutamate)2-2
-	log_k	15.78
-	delta_h	-48.116	kJ
-	-gamma	0	0
-		#                  Id:	2319962
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
-Cu+2 + Glutamate-2 + H+ = CuH(Glutamate)+
-	log_k	13.3
-	delta_h	-28.0328	kJ
-	-gamma	0	0
-		#                  Id:	2319963
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
-Ag+ + Glutamate-2 = Ag(Glutamate)-
-	log_k	4.22
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	209961
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
-Ag+ + 2Glutamate-2 = Ag(Glutamate)2-3
-	log_k	7.36
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	209962
-		#        log K source:	SCD2.62                       
-		#      Delta H source:	SCD2.62                       
-		#T and ionic strength:	          
-2Ag+ + Glutamate-2 = Ag2(Glutamate)
-	log_k	3.4
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	209963
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
-Ni+2 + Glutamate-2 = Ni(Glutamate)
-	log_k	6.47
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	5409961
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
-Ni+2 + 2Glutamate-2 = Ni(Glutamate)2-2
-	log_k	10.7
-	delta_h	-30.9616	kJ
-	-gamma	0	0
-		#                  Id:	5409962
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
-Co+2 + Glutamate-2 = Co(Glutamate)
-	log_k	5.4178
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	2009961
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	 0.10 25.0
-Co+2 + 2Glutamate-2 = Co(Glutamate)2-2
-	log_k	8.7178
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	2009962
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	 0.10 25.0
-Mn+2 + Glutamate-2 = Mn(Glutamate)
-	log_k	4.95
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	4709961
-		#        log K source:	SCD2.62                       
-		#      Delta H source:	SCD2.62                       
-		#T and ionic strength:	          
-Mn+2 + 2Glutamate-2 = Mn(Glutamate)2-2
-	log_k	8.48
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	4709962
-		#        log K source:	SCD2.62                       
-		#      Delta H source:	SCD2.62                       
-		#T and ionic strength:	          
-Cr(OH)2+ + Glutamate-2 + 2H+ = Cr(Glutamate)+ + 2H2O
-	log_k	22.6
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	2119961
-		#        log K source:	SCD2.62                       
-		#      Delta H source:	SCD2.62                       
-		#T and ionic strength:	          
-Cr(OH)2+ + 2Glutamate-2 + 2H+ = Cr(Glutamate)2- + 2H2O
-	log_k	30.7
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	2119962
-		#        log K source:	SCD2.62                       
-		#      Delta H source:	SCD2.62                       
-		#T and ionic strength:	          
-Cr(OH)2+ + Glutamate-2 + 3H+ = CrH(Glutamate)+2 + 2H2O
-	log_k	25.2
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	2119963
-		#        log K source:	SCD2.62                       
-		#      Delta H source:	SCD2.62                       
-		#T and ionic strength:	          
-Mg+2 + Glutamate-2 = Mg(Glutamate)
-	log_k	2.8
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	4609961
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
-Ca+2 + Glutamate-2 = Ca(Glutamate)
-	log_k	2.06
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	1509961
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
-Ca+2 + Glutamate-2 + H+ = CaH(Glutamate)+
-	log_k	11.13
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	1509962
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
-Sr+2 + Glutamate-2 = Sr(Glutamate)
-	log_k	2.2278
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	8009961
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	 0.10 25.0
-Ba+2 + Glutamate-2 = Ba(Glutamate)
-	log_k	2.14
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	1009961
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
-H+ + Phthalate-2 = H(Phthalate)-
-	log_k	5.408
-	delta_h	2.1757	kJ
-	-gamma	0	0
-		#                  Id:	3309971
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
-2H+ + Phthalate-2 = H2(Phthalate)
-	log_k	8.358
-	delta_h	4.8534	kJ
-	-gamma	0	0
-		#                  Id:	3309972
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
-Pb+2 + Phthalate-2 = Pb(Phthalate)
-	log_k	4.26
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	6009971
-		#        log K source:	SCD2.62                       
-		#      Delta H source:	SCD2.62                       
-		#T and ionic strength:	          
-Pb+2 + 2Phthalate-2 = Pb(Phthalate)2-2
-	log_k	4.83
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	6009972
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
-Pb+2 + Phthalate-2 + H+ = PbH(Phthalate)+
-	log_k	6.98
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	6009973
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
-Al+3 + Phthalate-2 = Al(Phthalate)+
-	log_k	4.56
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	309971
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
-Al+3 + 2Phthalate-2 = Al(Phthalate)2-
-	log_k	7.2
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	309972
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
-Zn+2 + Phthalate-2 = Zn(Phthalate)
-	log_k	2.91
-	delta_h	13.3888	kJ
-	-gamma	0	0
-		#                  Id:	9509971
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
-Zn+2 + 2Phthalate-2 = Zn(Phthalate)2-2
-	log_k	4.2
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	9509972
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
-Cd+2 + Phthalate-2 = Cd(Phthalate)
-	log_k	3.43
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	1609971
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
-Cd+2 + Phthalate-2 + H+ = CdH(Phthalate)+
-	log_k	6.3
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	1609973
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
-Cd+2 + 2Phthalate-2 = Cd(Phthalate)2-2
-	log_k	3.7
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	1609972
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
-Cu+2 + Phthalate-2 = Cu(Phthalate)
-	log_k	4.02
-	delta_h	8.368	kJ
-	-gamma	0	0
-		#                  Id:	2319971
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
-Cu+2 + Phthalate-2 + H+ = CuH(Phthalate)+
-	log_k	7.1
-	delta_h	3.8493	kJ
-	-gamma	0	0
-		#                  Id:	2319970
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
-Cu+2 + 2Phthalate-2 = Cu(Phthalate)2-2
-	log_k	5.3
-	delta_h	15.8992	kJ
-	-gamma	0	0
-		#                  Id:	2319972
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
-Ni+2 + Phthalate-2 = Ni(Phthalate)
-	log_k	2.95
-	delta_h	7.5312	kJ
-	-gamma	0	0
-		#                  Id:	5409971
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
-Ni+2 + Phthalate-2 + H+ = NiH(Phthalate)+
-	log_k	6.6
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	5409972
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
-Co+2 + Phthalate-2 = Co(Phthalate)
-	log_k	2.83
-	delta_h	7.9	kJ
-	-gamma	0	0
-		#                  Id:	2009971
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	NIST46.4                      
-		#T and ionic strength:	 0.00 25.0
-Co+2 + H+ + Phthalate-2 = CoH(Phthalate)+
-	log_k	7.227
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	2009972
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	 0.50 25.0
-Mn+2 + Phthalate-2 = Mn(Phthalate)
-	log_k	2.74
-	delta_h	10.0416	kJ
-	-gamma	0	0
-		#                  Id:	4709971
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
-Cr(OH)2+ + Phthalate-2 + 2H+ = Cr(Phthalate)+ + 2H2O
-	log_k	16.3
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	2119971
-		#        log K source:	SCD2.62                       
-		#      Delta H source:	SCD2.62                       
-		#T and ionic strength:	          
-Cr(OH)2+ + 2Phthalate-2 + 2H+ = Cr(Phthalate)2- + 2H2O
-	log_k	21.2
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	2119972
-		#        log K source:	SCD2.62                       
-		#      Delta H source:	SCD2.62                       
-		#T and ionic strength:	          
-Cr(OH)2+ + 3Phthalate-2 + 2H+ = Cr(Phthalate)3-3 + 2H2O
-	log_k	23.3
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	2119973
-		#        log K source:	SCD2.62                       
-		#      Delta H source:	SCD2.62                       
-		#T and ionic strength:	          
-Be+2 + Phthalate-2 = Be(Phthalate)
-	log_k	4.8278
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	1109971
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	 0.10 25.0
-Be+2 + 2Phthalate-2 = Be(Phthalate)2-2
-	log_k	6.5478
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	1109972
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	 0.10 25.0
-Mg+2 + Phthalate-2 = Mg(Phthalate)
-	log_k	2.49
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	4609971
-		#        log K source:	SCD2.62                       
-		#      Delta H source:	SCD2.62                       
-		#T and ionic strength:	          
-Ca+2 + Phthalate-2 = Ca(Phthalate)
-	log_k	2.45
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	1509970
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
-Ca+2 + Phthalate-2 + H+ = CaH(Phthalate)+
-	log_k	6.43
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	1509971
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
-Ba+2 + Phthalate-2 = Ba(Phthalate)
-	log_k	2.33
-	delta_h	0	kJ
-	-gamma	0	0
-		#                  Id:	1009971
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
-Na+ + Phthalate-2 = Na(Phthalate)-
-	log_k	0.8
-	delta_h	4.184	kJ
-	-gamma	0	0
-		#                  Id:	5009970
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
-K+ + Phthalate-2 = K(Phthalate)-
-	log_k	0.7
-	delta_h	3.7656	kJ
-	-gamma	0	0
-		#                  Id:	4109971
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
-PHASES
-Sulfur
-	S + H+ + 2e- = HS-
-	log_k	-2.1449
-	delta_h	-16.3	kJ
-Semetal(hex
-	Se + H+ + 2e- = HSe-
-	log_k	-7.7084
-	delta_h	15.9	kJ
-Semetal(am)
-	Se + H+ + 2e- = HSe-
-	log_k	-7.1099
-	delta_h	10.8784	kJ
-Sbmetal
-	Sb + 3H2O = Sb(OH)3 + 3H+ + 3e-
-	log_k	-11.6889
-	delta_h	83.89	kJ
-Snmetal(wht)
-	Sn + 2H2O = Sn(OH)2 + 2H+ + 2e-
-	log_k	-2.3266
-	delta_h	-0	kJ
-Pbmetal
-	Pb = Pb+2 + 2e-
-	log_k	4.2462
-	delta_h	0.92	kJ
-Tlmetal
-	Tl = Tl+ + e-
-	log_k	5.6762
-	delta_h	5.36	kJ
-Znmetal
-	Zn = Zn+2 + 2e-
-	log_k	25.7886
-	delta_h	-153.39	kJ
-Cdmetal(alpha)
-	Cd = Cd+2 + 2e-
-	log_k	13.5147
-	delta_h	-75.33	kJ
-Cdmetal(gamma)
-	Cd = Cd+2 + 2e-
-	log_k	13.618
-	delta_h	-75.92	kJ
-Hgmetal(l)
-	Hg = 0.5Hg2+2 + e-
-	log_k	-13.4517
-	delta_h	83.435	kJ
-Cumetal
-	Cu = Cu+ + e-
-	log_k	-8.756
-	delta_h	71.67	kJ
-Agmetal
-	Ag = Ag+ + e-
-	log_k	-13.5065
-	delta_h	105.79	kJ
-Crmetal
-	Cr = Cr+2 + 2e-
-	log_k	30.4831
-	delta_h	-172	kJ
-Vmetal
-	V = V+3 + 3e-
-	log_k	44.0253
-	delta_h	-259	kJ
-Stibnite
-	Sb2S3 + 6H2O = 2Sb(OH)3 + 3H+ + 3HS-
-	log_k	-50.46
-	delta_h	293.78	kJ
-Orpiment
-	As2S3 + 6H2O = 2H3AsO3 + 3HS- + 3H+
-	log_k	-61.0663
-	delta_h	350.68	kJ
-Realgar
-	AsS + 3H2O = H3AsO3 + HS- + 2H+ + e-
-	log_k	-19.747
-	delta_h	127.8	kJ
-SnS
-	SnS + 2H2O = Sn(OH)2 + H+ + HS-
-	log_k	-19.114
-	delta_h	-0	kJ
-SnS2
-	SnS2 + 6H2O = Sn(OH)6-2 + 4H+ + 2HS-
-	log_k	-57.4538
-	delta_h	-0	kJ
-Galena
-	PbS + H+ = Pb+2 + HS-
-	log_k	-13.97
-	delta_h	80	kJ
-Tl2S
-	Tl2S + H+ = 2Tl+ + HS-
-	log_k	-7.19
-	delta_h	91.52	kJ
-ZnS(am)
-	ZnS + H+ = Zn+2 + HS-
-	log_k	-9.052
-	delta_h	15.3553	kJ
-Sphalerite
-	ZnS + H+ = Zn+2 + HS-
-	log_k	-11.45
-	delta_h	30	kJ
-Wurtzite
-	ZnS + H+ = Zn+2 + HS-
-	log_k	-8.95
-	delta_h	21.171	kJ
-Greenockite
-	CdS + H+ = Cd+2 + HS-
-	log_k	-14.36
-	delta_h	55	kJ
-Hg2S
-	Hg2S + H+ = Hg2+2 + HS-
-	log_k	-11.6765
-	delta_h	69.7473	kJ
-Cinnabar
-	HgS + 2H2O = Hg(OH)2 + H+ + HS-
-	log_k	-45.694
-	delta_h	253.76	kJ
-Metacinnabar
-	HgS + 2H2O = Hg(OH)2 + H+ + HS-
-	log_k	-45.094
-	delta_h	253.72	kJ
-Chalcocite
-	Cu2S + H+ = 2Cu+ + HS-
-	log_k	-34.92
-	delta_h	168	kJ
-Djurleite
-	Cu0.066Cu1.868S + H+ = 0.066Cu+2 + 1.868Cu+ + HS-
-	log_k	-33.92
-	delta_h	200.334	kJ
-Anilite
-	Cu0.25Cu1.5S + H+ = 0.25Cu+2 + 1.5Cu+ + HS-
-	log_k	-31.878
-	delta_h	182.15	kJ
-BlaubleiII
-	Cu0.6Cu0.8S + H+ = 0.6Cu+2 + 0.8Cu+ + HS-
-	log_k	-27.279
-	delta_h	-0	kJ
-BlaubleiI
-	Cu0.9Cu0.2S + H+ = 0.9Cu+2 + 0.2Cu+ + HS-
-	log_k	-24.162
-	delta_h	-0	kJ
-Covellite
-	CuS + H+ = Cu+2 + HS-
-	log_k	-22.3
-	delta_h	97	kJ
-Chalcopyrite
-	CuFeS2 + 2H+ = Cu+2 + Fe+2 + 2HS-
-	log_k	-35.27
-	delta_h	148.448	kJ
-Acanthite
-	Ag2S + H+ = 2Ag+ + HS-
-	log_k	-36.22
-	delta_h	227	kJ
-NiS(alpha)
-	NiS + H+ = Ni+2 + HS-
-	log_k	-5.6
-	delta_h	-0	kJ
-NiS(beta)
-	NiS + H+ = Ni+2 + HS-
-	log_k	-11.1
-	delta_h	-0	kJ
-NiS(gamma)
-	NiS + H+ = Ni+2 + HS-
-	log_k	-12.8
-	delta_h	-0	kJ
-CoS(alpha)
-	CoS + H+ = Co+2 + HS-
-	log_k	-7.44
-	delta_h	-0	kJ
-CoS(beta)
-	CoS + H+ = Co+2 + HS-
-	log_k	-11.07
-	delta_h	-0	kJ
-FeS(ppt)
-	FeS + H+ = Fe+2 + HS-
-	log_k	-2.95
-	delta_h	-11	kJ
-Greigite
-	Fe3S4 + 4H+ = 2Fe+3 + Fe+2 + 4HS-
-	log_k	-45.035
-	delta_h	-0	kJ
-Mackinawite
-	FeS + H+ = Fe+2 + HS-
-	log_k	-3.6
-	delta_h	-0	kJ
-Pyrite
-	FeS2 + 2H+ + 2e- = Fe+2 + 2HS-
-	log_k	-18.5082
-	delta_h	49.844	kJ
-MnS(grn)
-	MnS + H+ = Mn+2 + HS-
-	log_k	0.17
-	delta_h	-32	kJ
-MnS(pnk)
-	MnS + H+ = Mn+2 + HS-
-	log_k	3.34
-	delta_h	-0	kJ
-MoS2
-	MoS2 + 4H2O = MoO4-2 + 6H+ + 2HS- + 2e-
-	log_k	-70.2596
-	delta_h	389.02	kJ
-BeS
-	BeS + H+ = Be+2 + HS-
-	log_k	19.38
-	delta_h	-0	kJ
-BaS
-	BaS + H+ = Ba+2 + HS-
-	log_k	16.18
-	delta_h	-0	kJ
-Hg2(Cyanide)2
-	Hg2(Cyanide)2 = Hg2+2 + 2Cyanide-
-	log_k	-39.3
-	delta_h	-0	kJ
-CuCyanide
-	CuCyanide = Cu+ + Cyanide-
-	log_k	-19.5
-	delta_h	-19	kJ
-AgCyanide
-	AgCyanide = Ag+ + Cyanide-
-	log_k	-15.74
-	delta_h	110.395	kJ
-Ag2(Cyanide)2
-	Ag2(Cyanide)2 = 2Ag+ + 2Cyanide-
-	log_k	-11.3289
-	delta_h	-0	kJ
-NaCyanide(cubic)
-	NaCyanide = Cyanide- + Na+
-	log_k	1.6012
-	delta_h	0.969	kJ
-KCyanide(cubic)
-	KCyanide = Cyanide- + K+
-	log_k	1.4188
-	delta_h	11.93	kJ
-Pb2Fe(Cyanide)6
-	Pb2Fe(Cyanide)6 = 2Pb+2 + Fe+2 + 6Cyanide-
-	log_k	-53.42
-	delta_h	-0	kJ
-Zn2Fe(Cyanide)6
-	Zn2Fe(Cyanide)6 = 2Zn+2 + Fe+2 + 6Cyanide-
-	log_k	-51.08
-	delta_h	-0	kJ
-Cd2Fe(Cyanide)6
-	Cd2Fe(Cyanide)6 = 2Cd+2 + Fe+2 + 6Cyanide-
-	log_k	-52.78
-	delta_h	-0	kJ
-Ag4Fe(Cyanide)6
-	Ag4Fe(Cyanide)6 = 4Ag+ + Fe+2 + 6Cyanide-
-	log_k	-79.47
-	delta_h	-0	kJ
-Ag3Fe(Cyanide)6
-	Ag3Fe(Cyanide)6 = 3Ag+ + Fe+3 + 6Cyanide-
-	log_k	-72.7867
-	delta_h	-0	kJ
-Mn3(Fe(Cyanide)6)2
-	Mn3(Fe(Cyanide)6)2 = 3Mn+2 + 2Fe+3 + 12Cyanide-
-	log_k	-105.4
-	delta_h	-0	kJ
-Sb2Se3
-	Sb2Se3 + 6H2O = 2Sb(OH)3 + 3HSe- + 3H+
-	log_k	-67.7571
-	delta_h	343.046	kJ
-SnSe
-	SnSe + 2H2O = Sn(OH)2 + H+ + HSe-
-	log_k	-30.494
-	delta_h	-0	kJ
-SnSe2
-	SnSe2 + 6H2O = Sn(OH)6-2 + 4H+ + 2HSe-
-	log_k	-65.1189
-	delta_h	-0	kJ
-Clausthalite
-	PbSe + H+ = Pb+2 + HSe-
-	log_k	-27.1
-	delta_h	119.72	kJ
-Tl2Se
-	Tl2Se + H+ = 2Tl+ + HSe-
-	log_k	-18.1
-	delta_h	85.62	kJ
-ZnSe
-	ZnSe + H+ = Zn+2 + HSe-
-	log_k	-14.4
-	delta_h	25.51	kJ
-CdSe
-	CdSe + H+ = Cd+2 + HSe-
-	log_k	-20.2
-	delta_h	75.9814	kJ
-HgSe
-	HgSe + 2H2O = Hg(OH)2 + H+ + HSe-
-	log_k	-55.694
-	delta_h	-0	kJ
-Cu2Se(alpha)
-	Cu2Se + H+ = 2Cu+ + HSe-
-	log_k	-45.8
-	delta_h	214.263	kJ
-Cu3Se2
-	Cu3Se2 + 2H+ = 2HSe- + 2Cu+ + Cu+2
-	log_k	-63.4911
-	delta_h	340.327	kJ
-CuSe
-	CuSe + H+ = Cu+2 + HSe-
-	log_k	-33.1
-	delta_h	121.127	kJ
-CuSe2
-	CuSe2 + 2H+ + 2e- = 2HSe- + Cu+2
-	log_k	-33.3655
-	delta_h	140.582	kJ
-Ag2Se
-	Ag2Se + H+ = 2Ag+ + HSe-
-	log_k	-48.7
-	delta_h	265.48	kJ
-NiSe
-	NiSe + H+ = Ni+2 + HSe-
-	log_k	-17.7
-	delta_h	-0	kJ
-CoSe
-	CoSe + H+ = Co+2 + HSe-
-	log_k	-16.2
-	delta_h	-0	kJ
-FeSe
-	FeSe + H+ = Fe+2 + HSe-
-	log_k	-11
-	delta_h	2.092	kJ
-Ferroselite
-	FeSe2 + 2H+ + 2e- = 2HSe- + Fe+2
-	log_k	-18.5959
-	delta_h	47.2792	kJ
-MnSe
-	MnSe + H+ = Mn+2 + HSe-
-	log_k	3.5
-	delta_h	-98.15	kJ
-AlSb
-	AlSb + 3H2O = Sb(OH)3 + 6e- + Al+3 + 3H+
-	log_k	65.6241
-	delta_h	-0	kJ
-ZnSb
-	ZnSb + 3H2O = Sb(OH)3 + 5e- + Zn+2 + 3H+
-	log_k	11.0138
-	delta_h	-54.8773	kJ
-CdSb
-	CdSb + 3H2O = Sb(OH)3 + 5e- + 3H+ + Cd+2
-	log_k	-0.3501
-	delta_h	22.36	kJ
-Cu2Sb:3H2O
-	Cu2Sb:3H2O = Sb(OH)3 + 6e- + 3H+ + Cu+ + Cu+2
-	log_k	-34.8827
-	delta_h	233.237	kJ
-Cu3Sb
-	Cu3Sb + 3H2O = Sb(OH)3 + 6e- + 3H+ + 3Cu+
-	log_k	-42.5937
-	delta_h	308.131	kJ
-#Ag4Sb
-#	Ag4Sb + 3H2O = Sb(OH)3 + 6e- + 3Ag+ + 3H+
-#	log_k	-56.1818
-#	delta_h	-0	kJ
-Breithauptite
-	NiSb + 3H2O = Sb(OH)3 + 5e- + 3H+ + Ni+2
-	log_k	-18.5225
-	delta_h	96.0019	kJ
-MnSb
-	MnSb + 3H2O = Mn+3 + Sb(OH)3 + 6e- + 3H+
-	log_k	-2.9099
-	delta_h	21.1083	kJ
-Mn2Sb
-	Mn2Sb + 3H2O = 2Mn+2 + Sb(OH)3 + 7e- + 3H+
-	log_k	61.0796
-	delta_h	-0	kJ
-USb2
-	USb2 + 8H2O = UO2+2 + 2Sb(OH)3 + 12e- + 10H+
-	log_k	29.5771
-	delta_h	-103.56	kJ
-U3Sb4
-	U3Sb4 + 12H2O = 3U+4 + 4Sb(OH)3 + 24e- + 12H+
-	log_k	152.383
-	delta_h	-986.04	kJ
-Mg2Sb3
-	Mg2Sb3 + 9H2O = 2Mg+2 + 3Sb(OH)3 + 9H+ + 13e-
-	log_k	74.6838
-	delta_h	-0	kJ
-Ca3Sb2
-	Ca3Sb2 + 6H2O = 3Ca+2 + 2Sb(OH)3 + 6H+ + 12e-
-	log_k	142.974
-	delta_h	-732.744	kJ
-NaSb
-	NaSb + 3H2O = Na+ + Sb(OH)3 + 3H+ + 4e-
-	log_k	23.1658
-	delta_h	-93.45	kJ
-Na3Sb
-	Na3Sb + 3H2O = 3Na+ + Sb(OH)3 + 3H+ + 6e-
-	log_k	94.4517
-	delta_h	-432.13	kJ
-SeO2
-	SeO2 + H2O = HSeO3- + H+
-	log_k	0.1246
-	delta_h	1.4016	kJ
-SeO3
-	SeO3 + H2O = SeO4-2 + 2H+
-	log_k	21.044
-	delta_h	-146.377	kJ
-Sb2O5
-	Sb2O5 + 7H2O = 2Sb(OH)6- + 2H+
-	log_k	-9.6674
-	delta_h	-0	kJ
-SbO2
-	SbO2 + 4H2O = Sb(OH)6- + e- + 2H+
-	log_k	-27.8241
-	delta_h	-0	kJ
-Sb2O4
-	Sb2O4 + 2H2O + 2H+ + 2e- = 2Sb(OH)3
-	log_k	3.4021
-	delta_h	-68.04	kJ
-Sb4O6(cubic)
-	Sb4O6 + 6H2O = 4Sb(OH)3
-	log_k	-18.2612
-	delta_h	61.1801	kJ
-Sb4O6(orth)
-	Sb4O6 + 6H2O = 4Sb(OH)3
-	log_k	-17.9012
-	delta_h	37.6801	kJ
-Sb(OH)3
-	Sb(OH)3 = Sb(OH)3
-	log_k	-7.1099
-	delta_h	30.1248	kJ
-Senarmontite
-	Sb2O3 + 3H2O = 2Sb(OH)3
-	log_k	-12.3654
-	delta_h	30.6478	kJ
-Valentinite
-	Sb2O3 + 3H2O = 2Sb(OH)3
-	log_k	-8.4806
-	delta_h	19.0163	kJ
-Chalcedony
-	SiO2 + 2H2O = H4SiO4
-	log_k	-3.55
-	delta_h	19.7	kJ
-Cristobalite
-	SiO2 + 2H2O = H4SiO4
-	log_k	-3.35
-	delta_h	20.006	kJ
-Quartz
-	SiO2 + 2H2O = H4SiO4
-	log_k	-4
-	delta_h	22.36	kJ
-SiO2(am-gel)
-	SiO2 + 2H2O = H4SiO4
-	log_k	-2.71
-	delta_h	14	kJ
-SiO2(am-ppt)
-	SiO2 + 2H2O = H4SiO4
-	log_k	-2.74
-	delta_h	15.15	kJ
-SnO
-	SnO + H2O = Sn(OH)2
-	log_k	-4.9141
-	delta_h	-0	kJ
-SnO2
-	SnO2 + 4H2O = Sn(OH)6-2 + 2H+
-	log_k	-28.9749
-	delta_h	-0	kJ
-Sn(OH)2
-	Sn(OH)2 = Sn(OH)2
-	log_k	-5.4309
-	delta_h	-0	kJ
-Sn(OH)4
-	Sn(OH)4 + 2H2O = Sn(OH)6-2 + 2H+
-	log_k	-22.2808
-	delta_h	-0	kJ
-H2Sn(OH)6
-	H2Sn(OH)6 = Sn(OH)6-2 + 2H+
-	log_k	-23.5281
-	delta_h	-0	kJ
-Massicot
-	PbO + 2H+ = Pb+2 + H2O
-	log_k	12.894
-	delta_h	-66.848	kJ
-Litharge
-	PbO + 2H+ = Pb+2 + H2O
-	log_k	12.694
-	delta_h	-65.501	kJ
-PbO:0.3H2O
-	PbO:0.33H2O + 2H+ = Pb+2 + 1.33H2O
-	log_k	12.98
-	delta_h	-0	kJ
-Plattnerite
-	PbO2 + 4H+ + 2e- = Pb+2 + 2H2O
-	log_k	49.6001
-	delta_h	-296.27	kJ
-Pb(OH)2
-	Pb(OH)2 + 2H+ = Pb+2 + 2H2O
-	log_k	8.15
-	delta_h	-58.5342	kJ
-Pb2O(OH)2
-	Pb2O(OH)2 + 4H+ = 2Pb+2 + 3H2O
-	log_k	26.188
-	delta_h	-0	kJ
-Al(OH)3(am)
-	Al(OH)3 + 3H+ = Al+3 + 3H2O
-	log_k	10.8
-	delta_h	-111	kJ
-Boehmite
-	AlOOH + 3H+ = Al+3 + 2H2O
-	log_k	8.578
-	delta_h	-117.696	kJ
-Diaspore
-	AlOOH + 3H+ = Al+3 + 2H2O
-	log_k	6.873
-	delta_h	-103.052	kJ
-Gibbsite
-	Al(OH)3 + 3H+ = Al+3 + 3H2O
-	log_k	8.291
-	delta_h	-95.3952	kJ
-Tl2O
-	Tl2O + 2H+ = 2Tl+ + H2O
-	log_k	27.0915
-	delta_h	-96.41	kJ
-TlOH
-	TlOH + H+ = Tl+ + H2O
-	log_k	12.9186
-	delta_h	-41.57	kJ
-Avicennite
-	Tl2O3 + 3H2O = 2Tl(OH)3
-	log_k	-13
-	delta_h	-0	kJ
-Tl(OH)3
-	Tl(OH)3 = Tl(OH)3
-	log_k	-5.441
-	delta_h	-0	kJ
-Zn(OH)2(am)
-	Zn(OH)2 + 2H+ = Zn+2 + 2H2O
-	log_k	12.474
-	delta_h	-80.62	kJ
-Zn(OH)2
-	Zn(OH)2 + 2H+ = Zn+2 + 2H2O
-	log_k	12.2
-	delta_h	-0	kJ
-Zn(OH)2(beta)
-	Zn(OH)2 + 2H+ = Zn+2 + 2H2O
-	log_k	11.754
-	delta_h	-83.14	kJ
-Zn(OH)2(gamma)
-	Zn(OH)2 + 2H+ = Zn+2 + 2H2O
-	log_k	11.734
-	delta_h	-0	kJ
-Zn(OH)2(epsilon)
-	Zn(OH)2 + 2H+ = Zn+2 + 2H2O
-	log_k	11.534
-	delta_h	-81.8	kJ
-ZnO(active)
-	ZnO + 2H+ = Zn+2 + H2O
-	log_k	11.1884
-	delta_h	-88.76	kJ
-Zincite
-	ZnO + 2H+ = Zn+2 + H2O
-	log_k	11.334
-	delta_h	-89.62	kJ
-Cd(OH)2(am)
-	Cd(OH)2 + 2H+ = Cd+2 + 2H2O
-	log_k	13.73
-	delta_h	-86.9017	kJ
-Cd(OH)2
-	Cd(OH)2 + 2H+ = Cd+2 + 2H2O
-	log_k	13.644
-	delta_h	-94.62	kJ
-Monteponite
-	CdO + 2H+ = Cd+2 + H2O
-	log_k	15.1034
-	delta_h	-103.4	kJ
-Hg2(OH)2
-	Hg2(OH)2 + 2H+ = Hg2+2 + 2H2O
-	log_k	5.2603
-	delta_h	-0	kJ
-Montroydite
-	HgO + H2O = Hg(OH)2
-	log_k	-3.64
-	delta_h	-38.9	kJ
-Hg(OH)2
-	Hg(OH)2 = Hg(OH)2
-	log_k	-3.4963
-	delta_h	-0	kJ
-Cuprite
-	Cu2O + 2H+ = 2Cu+ + H2O
-	log_k	-1.406
-	delta_h	-124.02	kJ
-Cu(OH)2
-	Cu(OH)2 + 2H+ = Cu+2 + 2H2O
-	log_k	8.674
-	delta_h	-56.42	kJ
-Tenorite
-	CuO + 2H+ = Cu+2 + H2O
-	log_k	7.644
-	delta_h	-64.867	kJ
-Ag2O
-	Ag2O + 2H+ = 2Ag+ + H2O
-	log_k	12.574
-	delta_h	-45.62	kJ
-Ni(OH)2
-	Ni(OH)2 + 2H+ = Ni+2 + 2H2O
-	log_k	12.794
-	delta_h	-95.96	kJ
-Bunsenite
-	NiO + 2H+ = Ni+2 + H2O
-	log_k	12.4456
-	delta_h	-100.13	kJ
-CoO
-	CoO + 2H+ = Co+2 + H2O
-	log_k	13.5864
-	delta_h	-106.295	kJ
-Co(OH)2
-	Co(OH)2 + 2H+ = Co+2 + 2H2O
-	log_k	13.094
-	delta_h	-0	kJ
-Co(OH)3
-	Co(OH)3 + 3H+ = Co+3 + 3H2O
-	log_k	-2.309
-	delta_h	-92.43	kJ
-#Wustite-0.11
-#	WUSTITE-0.11 + 2H+ = 0.947Fe+2 + H2O
-#	log_k	11.6879
-#	delta_h	-103.938	kJ
-Fe(OH)2
-	Fe(OH)2 + 2H+ = Fe+2 + 2H2O
-	log_k	13.564
-	delta_h	-0	kJ
-Ferrihydrite
-	Fe(OH)3 + 3H+ = Fe+3 + 3H2O
-	log_k	3.191
-	delta_h	-73.374	kJ
-Fe3(OH)8
-	Fe3(OH)8 + 8H+ = 2Fe+3 + Fe+2 + 8H2O
-	log_k	20.222
-	delta_h	-0	kJ
-Goethite
-	FeOOH + 3H+ = Fe+3 + 2H2O
-	log_k	0.491
-	delta_h	-60.5843	kJ
-Pyrolusite
-	MnO2 + 4H+ + 2e- = Mn+2 + 2H2O
-	log_k	41.38
-	delta_h	-272	kJ
-Birnessite
-	MnO2 + 4H+ + e- = Mn+3 + 2H2O
-	log_k	18.091
-	delta_h	-0	kJ
-Nsutite
-	MnO2 + 4H+ + e- = Mn+3 + 2H2O
-	log_k	17.504
-	delta_h	-0	kJ
-Pyrochroite
-	Mn(OH)2 + 2H+ = Mn+2 + 2H2O
-	log_k	15.194
-	delta_h	-97.0099	kJ
-Manganite
-	MnOOH + 3H+ + e- = Mn+2 + 2H2O
-	log_k	25.34
-	delta_h	-0	kJ
-Cr(OH)2
-	Cr(OH)2 + 2H+ = Cr+2 + 2H2O
-	log_k	10.8189
-	delta_h	-35.6058	kJ
-Cr(OH)3(am)
-	Cr(OH)3 + H+ = Cr(OH)2+ + H2O
-	log_k	-0.75
-	delta_h	-0	kJ
-Cr(OH)3
-	Cr(OH)3 + H+ = Cr(OH)2+ + H2O
-	log_k	1.3355
-	delta_h	-29.7692	kJ
-CrO3
-	CrO3 + H2O = CrO4-2 + 2H+
-	log_k	-3.2105
-	delta_h	-5.2091	kJ
-MoO3
-	MoO3 + H2O = MoO4-2 + 2H+
-	log_k	-8
-	delta_h	-0	kJ
-VO
-	VO + 2H+ = V+3 + H2O + e-
-	log_k	14.7563
-	delta_h	-113.041	kJ
-V(OH)3
-	V(OH)3 + 3H+ = V+3 + 3H2O
-	log_k	7.591
-	delta_h	-0	kJ
-VO(OH)2
-	VO(OH)2 + 2H+ = VO+2 + 2H2O
-	log_k	5.1506
-	delta_h	-0	kJ
-Uraninite
-	UO2 + 4H+ = U+4 + 2H2O
-	log_k	-4.6693
-	delta_h	-77.86	kJ
-UO2(am)
-	UO2 + 4H+ = U+4 + 2H2O
-	log_k	0.934
-	delta_h	-109.746	kJ
-UO3
-	UO3 + 2H+ = UO2+2 + H2O
-	log_k	7.7
-	delta_h	-81.0299	kJ
-Gummite
-	UO3 + 2H+ = UO2+2 + H2O
-	log_k	7.6718
-	delta_h	-81.0299	kJ
-UO2(OH)2(beta)
-	UO2(OH)2 + 2H+ = UO2+2 + 2H2O
-	log_k	5.6116
-	delta_h	-56.7599	kJ
-Schoepite
-	UO2(OH)2:H2O + 2H+ = UO2+2 + 3H2O
-	log_k	5.994
-	delta_h	-49.79	kJ
-Be(OH)2(am)
-	Be(OH)2 + 2H+ = Be+2 + 2H2O
-	log_k	7.194
-	delta_h	-0	kJ
-Be(OH)2(alpha)
-	Be(OH)2 + 2H+ = Be+2 + 2H2O
-	log_k	6.894
-	delta_h	-0	kJ
-Be(OH)2(beta)
-	Be(OH)2 + 2H+ = Be+2 + 2H2O
-	log_k	6.494
-	delta_h	-0	kJ
-Brucite
-	Mg(OH)2 + 2H+ = Mg+2 + 2H2O
-	log_k	16.844
-	delta_h	-113.996	kJ
-Periclase
-	MgO + 2H+ = Mg+2 + H2O
-	log_k	21.5841
-	delta_h	-151.23	kJ
-Mg(OH)2(active)
-	Mg(OH)2 + 2H+ = Mg+2 + 2H2O
-	log_k	18.794
-	delta_h	-0	kJ
-Lime
-	CaO + 2H+ = Ca+2 + H2O
-	log_k	32.6993
-	delta_h	-193.91	kJ
-Portlandite
-	Ca(OH)2 + 2H+ = Ca+2 + 2H2O
-	log_k	22.804
-	delta_h	-128.62	kJ
-Ba(OH)2:8H2O
-	Ba(OH)2:8H2O + 2H+ = Ba+2 + 10H2O
-	log_k	24.394
-	delta_h	-54.32	kJ
-Cu(SbO3)2
-	Cu(SbO3)2 + 6H+ + 4e- = 2Sb(OH)3 + Cu+2
-	log_k	45.2105
-	delta_h	-0	kJ
-Arsenolite
-	As2O3 + 3H2O = 2H3AsO3
-	log_k	-1.38
-	delta_h	59.9567	kJ
-Claudetite
-	As2O3 + 3H2O = 2H3AsO3
-	log_k	-1.5325
-	delta_h	55.6054	kJ
-As2O5
-	As2O5 + 3H2O = 2H3AsO4
-	log_k	6.7061
-	delta_h	-22.64	kJ
-Pb2O3
-	Pb2O3 + 6H+ + 2e- = 2Pb+2 + 3H2O
-	log_k	61.04
-	delta_h	-0	kJ
-Minium
-	Pb3O4 + 8H+ + 2e- = 3Pb+2 + 4H2O
-	log_k	73.5219
-	delta_h	-421.874	kJ
-Al2O3
-	Al2O3 + 6H+ = 2Al+3 + 3H2O
-	log_k	19.6524
-	delta_h	-258.59	kJ
-Co3O4
-	Co3O4 + 8H+ = Co+2 + 2Co+3 + 4H2O
-	log_k	-10.4956
-	delta_h	-107.5	kJ
-CoFe2O4
-	CoFe2O4 + 8H+ = Co+2 + 2Fe+3 + 4H2O
-	log_k	-3.5281
-	delta_h	-158.82	kJ
-Magnetite
-	Fe3O4 + 8H+ = 2Fe+3 + Fe+2 + 4H2O
-	log_k	3.4028
-	delta_h	-208.526	kJ
-Hercynite
-	FeAl2O4 + 8H+ = Fe+2 + 2Al+3 + 4H2O
-	log_k	22.893
-	delta_h	-313.92	kJ
-Hematite
-	Fe2O3 + 6H+ = 2Fe+3 + 3H2O
-	log_k	-1.418
-	delta_h	-128.987	kJ
-Maghemite
-	Fe2O3 + 6H+ = 2Fe+3 + 3H2O
-	log_k	6.386
-	delta_h	-0	kJ
-Lepidocrocite
-	FeOOH + 3H+ = Fe+3 + 2H2O
-	log_k	1.371
-	delta_h	-0	kJ
-Hausmannite
-	Mn3O4 + 8H+ + 2e- = 3Mn+2 + 4H2O
-	log_k	61.03
-	delta_h	-421	kJ
-Bixbyite
-	Mn2O3 + 6H+ = 2Mn+3 + 3H2O
-	log_k	-0.6445
-	delta_h	-124.49	kJ
-Cr2O3
-	Cr2O3 + H2O + 2H+ = 2Cr(OH)2+
-	log_k	-2.3576
-	delta_h	-50.731	kJ
-#V2O3
-#	V2O3 + 3H+ = V+3 + 1.5H2O
-#	log_k	4.9
-#	delta_h	-82.5085	kJ
-V3O5
-	V3O5 + 4H+ = 3VO+2 + 2H2O + 2e-
-	log_k	1.8361
-	delta_h	-98.46	kJ
-#V2O4
-#	V2O4 + 2H+ = VO+2 + H2O
-#	log_k	4.27
-#	delta_h	-58.8689	kJ
-V4O7
-	V4O7 + 6H+ = 4VO+2 + 3H2O + 2e-
-	log_k	7.1865
-	delta_h	-163.89	kJ
-V6O13
-	V6O13 + 2H+ = 6VO2+ + H2O + 4e-
-	log_k	-60.86
-	delta_h	271.5	kJ
-V2O5
-	V2O5 + 2H+ = 2VO2+ + H2O
-	log_k	-1.36
-	delta_h	34	kJ
-U4O9
-	U4O9 + 18H+ + 2e- = 4U+4 + 9H2O
-	log_k	-3.0198
-	delta_h	-426.87	kJ
-U3O8
-	U3O8 + 16H+ + 4e- = 3U+4 + 8H2O
-	log_k	21.0834
-	delta_h	-485.44	kJ
-Spinel
-	MgAl2O4 + 8H+ = Mg+2 + 2Al+3 + 4H2O
-	log_k	36.8476
-	delta_h	-388.012	kJ
-Magnesioferrite
-	Fe2MgO4 + 8H+ = Mg+2 + 2Fe+3 + 4H2O
-	log_k	16.8597
-	delta_h	-278.92	kJ
-Natron
-	Na2CO3:10H2O = 2Na+ + CO3-2 + 10H2O
-	log_k	-1.311
-	delta_h	65.8771	kJ
-Cuprousferrite
-	CuFeO2 + 4H+ = Cu+ + Fe+3 + 2H2O
-	log_k	-8.9171
-	delta_h	-15.89	kJ
-Cupricferrite
-	CuFe2O4 + 8H+ = Cu+2 + 2Fe+3 + 4H2O
-	log_k	5.9882
-	delta_h	-210.21	kJ
-FeCr2O4
-	FeCr2O4 + 4H+ = 2Cr(OH)2+ + Fe+2
-	log_k	7.2003
-	delta_h	-140.4	kJ
-MgCr2O4
-	MgCr2O4 + 4H+ = 2Cr(OH)2+ + Mg+2
-	log_k	16.2007
-	delta_h	-179.4	kJ
-SbF3
-	SbF3 + 3H2O = Sb(OH)3 + 3H+ + 3F-
-	log_k	-10.2251
-	delta_h	-6.7279	kJ
-PbF2
-	PbF2 = Pb+2 + 2F-
-	log_k	-7.44
-	delta_h	20	kJ
-ZnF2
-	ZnF2 = Zn+2 + 2F-
-	log_k	-0.5343
-	delta_h	-59.69	kJ
-CdF2
-	CdF2 = Cd+2 + 2F-
-	log_k	-1.2124
-	delta_h	-46.22	kJ
-Hg2F2
-	Hg2F2 = Hg2+2 + 2F-
-	log_k	-10.3623
-	delta_h	-18.486	kJ
-CuF
-	CuF = Cu+ + F-
-	log_k	-4.9056
-	delta_h	16.648	kJ
-CuF2
-	CuF2 = Cu+2 + 2F-
-	log_k	1.115
-	delta_h	-66.901	kJ
-CuF2:2H2O
-	CuF2:2H2O = Cu+2 + 2F- + 2H2O
-	log_k	-4.55
-	delta_h	-15.2716	kJ
-AgF:4H2O
-	AgF:4H2O = Ag+ + F- + 4H2O
-	log_k	1.0491
-	delta_h	15.4202	kJ
-CoF2
-	CoF2 = Co+2 + 2F-
-	log_k	-1.5969
-	delta_h	-57.368	kJ
-CoF3
-	CoF3 = Co+3 + 3F-
-	log_k	-1.4581
-	delta_h	-123.692	kJ
-CrF3
-	CrF3 + 2H2O = Cr(OH)2+ + 3F- + 2H+
-	log_k	-11.3367
-	delta_h	-23.3901	kJ
-VF4
-	VF4 + H2O = VO+2 + 4F- + 2H+
-	log_k	14.93
-	delta_h	-199.117	kJ
-UF4
-	UF4 = U+4 + 4F-
-	log_k	-29.5371
-	delta_h	-79.0776	kJ
-UF4:2.5H2O
-	UF4:2.5H2O = U+4 + 4F- + 2.5H2O
-	log_k	-32.7179
-	delta_h	24.325	kJ
-MgF2
-	MgF2 = Mg+2 + 2F-
-	log_k	-8.13
-	delta_h	-8	kJ
-Fluorite
-	CaF2 = Ca+2 + 2F-
-	log_k	-10.5
-	delta_h	8	kJ
-SrF2
-	SrF2 = Sr+2 + 2F-
-	log_k	-8.58
-	delta_h	4	kJ
-BaF2
-	BaF2 = Ba+2 + 2F-
-	log_k	-5.82
-	delta_h	4	kJ
-Cryolite
-	Na3AlF6 = 3Na+ + Al+3 + 6F-
-	log_k	-33.84
-	delta_h	38	kJ
-SbCl3
-	SbCl3 + 3H2O = Sb(OH)3 + 3Cl- + 3H+
-	log_k	0.5719
-	delta_h	-35.18	kJ
-SnCl2
-	SnCl2 + 2H2O = Sn(OH)2 + 2H+ + 2Cl-
-	log_k	-9.2752
-	delta_h	-0	kJ
-Cotunnite
-	PbCl2 = Pb+2 + 2Cl-
-	log_k	-4.78
-	delta_h	26.166	kJ
-Matlockite
-	PbClF = Pb+2 + Cl- + F-
-	log_k	-8.9733
-	delta_h	33.19	kJ
-Phosgenite
-	PbCl2:PbCO3 = 2Pb+2 + 2Cl- + CO3-2
-	log_k	-19.81
-	delta_h	-0	kJ
-Laurionite
-	PbOHCl + H+ = Pb+2 + Cl- + H2O
-	log_k	0.623
-	delta_h	-0	kJ
-Pb2(OH)3Cl
-	Pb2(OH)3Cl + 3H+ = 2Pb+2 + 3H2O + Cl-
-	log_k	8.793
-	delta_h	-0	kJ
-TlCl
-	TlCl = Tl+ + Cl-
-	log_k	-3.74
-	delta_h	41	kJ
-ZnCl2
-	ZnCl2 = Zn+2 + 2Cl-
-	log_k	7.05
-	delta_h	-72.5	kJ
-Zn2(OH)3Cl
-	Zn2(OH)3Cl + 3H+ = 2Zn+2 + 3H2O + Cl-
-	log_k	15.191
-	delta_h	-0	kJ
-Zn5(OH)8Cl2
-	Zn5(OH)8Cl2 + 8H+ = 5Zn+2 + 8H2O + 2Cl-
-	log_k	38.5
-	delta_h	-0	kJ
-CdCl2
-	CdCl2 = Cd+2 + 2Cl-
-	log_k	-0.6588
-	delta_h	-18.58	kJ
-CdCl2:1H2O
-	CdCl2:1H2O = Cd+2 + 2Cl- + H2O
-	log_k	-1.6932
-	delta_h	-7.47	kJ
-CdCl2:2.5H2O
-	CdCl2:2.5H2O = Cd+2 + 2Cl- + 2.5H2O
-	log_k	-1.913
-	delta_h	7.2849	kJ
-CdOHCl
-	CdOHCl + H+ = Cd+2 + H2O + Cl-
-	log_k	3.5373
-	delta_h	-30.93	kJ
-Calomel
-	Hg2Cl2 = Hg2+2 + 2Cl-
-	log_k	-17.91
-	delta_h	92	kJ
-HgCl2
-	HgCl2 + 2H2O = Hg(OH)2 + 2Cl- + 2H+
-	log_k	-21.2621
-	delta_h	107.82	kJ
-Nantokite
-	CuCl = Cu+ + Cl-
-	log_k	-6.73
-	delta_h	42.662	kJ
-Melanothallite
-	CuCl2 = Cu+2 + 2Cl-
-	log_k	6.2572
-	delta_h	-63.407	kJ
-Atacamite
-	Cu2(OH)3Cl + 3H+ = 2Cu+2 + 3H2O + Cl-
-	log_k	7.391
-	delta_h	-93.43	kJ
-Cerargyrite
-	AgCl = Ag+ + Cl-
-	log_k	-9.75
-	delta_h	65.2	kJ
-CoCl2
-	CoCl2 = Co+2 + 2Cl-
-	log_k	8.2672
-	delta_h	-79.815	kJ
-CoCl2:6H2O
-	CoCl2:6H2O = Co+2 + 2Cl- + 6H2O
-	log_k	2.5365
-	delta_h	8.0598	kJ
-(Co(NH3)6)Cl3
-	(Co(NH3)6)Cl3 + 6H+ = Co+3 + 6NH4+ + 3Cl-
-	log_k	20.0317
-	delta_h	-33.1	kJ
-(Co(NH3)5OH2)Cl3
-	(Co(NH3)5OH2)Cl3 + 5H+ = Co+3 + 5NH4+ + 3Cl- + H2O
-	log_k	11.7351
-	delta_h	-25.37	kJ
-(Co(NH3)5Cl)Cl2
-	(Co(NH3)5Cl)Cl2 + 5H+ = Co+3 + 5NH4+ + 3Cl-
-	log_k	4.5102
-	delta_h	-10.74	kJ
-Fe(OH)2.7Cl.3
-	Fe(OH)2.7Cl.3 + 2.7H+ = Fe+3 + 2.7H2O + 0.3Cl-
-	log_k	-3.04
-	delta_h	-0	kJ
-MnCl2:4H2O
-	MnCl2:4H2O = Mn+2 + 2Cl- + 4H2O
-	log_k	2.7151
-	delta_h	-10.83	kJ
-CrCl2
-	CrCl2 = Cr+2 + 2Cl-
-	log_k	14.0917
-	delta_h	-110.76	kJ
-CrCl3
-	CrCl3 + 2H2O = Cr(OH)2+ + 3Cl- + 2H+
-	log_k	15.1145
-	delta_h	-121.08	kJ
-VCl2
-	VCl2 = V+3 + 2Cl- + e-
-	log_k	18.8744
-	delta_h	-141.16	kJ
-VCl3
-	VCl3 = V+3 + 3Cl-
-	log_k	23.4326
-	delta_h	-179.54	kJ
-VOCl
-	VOCl + 2H+ = V+3 + Cl- + H2O
-	log_k	11.1524
-	delta_h	-104.91	kJ
-VOCl2
-	VOCl2 = VO+2 + 2Cl-
-	log_k	12.7603
-	delta_h	-117.76	kJ
-VO2Cl
-	VO2Cl = VO2+ + Cl-
-	log_k	2.8413
-	delta_h	-40.28	kJ
-Halite
-	NaCl = Na+ + Cl-
-	log_k	1.6025
-	delta_h	3.7	kJ
-SbBr3
-	SbBr3 + 3H2O = Sb(OH)3 + 3Br- + 3H+
-	log_k	0.9689
-	delta_h	-20.94	kJ
-SnBr2
-	SnBr2 + 2H2O = Sn(OH)2 + 2H+ + 2Br-
-	log_k	-9.5443
-	delta_h	-0	kJ
-SnBr4
-	SnBr4 + 6H2O = Sn(OH)6-2 + 6H+ + 4Br-
-	log_k	-28.8468
-	delta_h	-0	kJ
-PbBr2
-	PbBr2 = Pb+2 + 2Br-
-	log_k	-5.3
-	delta_h	35.499	kJ
-PbBrF
-	PbBrF = Pb+2 + Br- + F-
-	log_k	-8.49
-	delta_h	-0	kJ
-TlBr
-	TlBr = Tl+ + Br-
-	log_k	-5.44
-	delta_h	54	kJ
-ZnBr2:2H2O
-	ZnBr2:2H2O = Zn+2 + 2Br- + 2H2O
-	log_k	5.2005
-	delta_h	-30.67	kJ
-CdBr2:4H2O
-	CdBr2:4H2O = Cd+2 + 2Br- + 4H2O
-	log_k	-2.425
-	delta_h	30.5001	kJ
-Hg2Br2
-	Hg2Br2 = Hg2+2 + 2Br-
-	log_k	-22.25
-	delta_h	133	kJ
-HgBr2
-	HgBr2 + 2H2O = Hg(OH)2 + 2Br- + 2H+
-	log_k	-25.2734
-	delta_h	138.492	kJ
-CuBr
-	CuBr = Cu+ + Br-
-	log_k	-8.3
-	delta_h	54.86	kJ
-Cu2(OH)3Br
-	Cu2(OH)3Br + 3H+ = 2Cu+2 + 3H2O + Br-
-	log_k	7.9085
-	delta_h	-93.43	kJ
-Bromyrite
-	AgBr = Ag+ + Br-
-	log_k	-12.3
-	delta_h	84.5	kJ
-(Co(NH3)6)Br3
-	(Co(NH3)6)Br3 + 6H+ = Co+3 + 6NH4+ + 3Br-
-	log_k	18.3142
-	delta_h	-21.1899	kJ
-(Co(NH3)5Cl)Br2
-	(Co(NH3)5Cl)Br2 + 5H+ = Co+3 + 5NH4+ + Cl- + 2Br-
-	log_k	5.0295
-	delta_h	-6.4	kJ
-CrBr3
-	CrBr3 + 2H2O = Cr(OH)2+ + 3Br- + 2H+
-	log_k	19.9086
-	delta_h	-141.323	kJ
-AsI3
-	AsI3 + 3H2O = H3AsO3 + 3I- + 3H+
-	log_k	4.2307
-	delta_h	3.15	kJ
-SbI3
-	SbI3 + 3H2O = Sb(OH)3 + 3H+ + 3I-
-	log_k	-0.538
-	delta_h	13.5896	kJ
-PbI2
-	PbI2 = Pb+2 + 2I-
-	log_k	-8.1
-	delta_h	62	kJ
-TlI
-	TlI = Tl+ + I-
-	log_k	-7.23
-	delta_h	75	kJ
-ZnI2
-	ZnI2 = Zn+2 + 2I-
-	log_k	7.3055
-	delta_h	-58.92	kJ
-CdI2
-	CdI2 = Cd+2 + 2I-
-	log_k	-3.5389
-	delta_h	13.82	kJ
-Hg2I2
-	Hg2I2 = Hg2+2 + 2I-
-	log_k	-28.34
-	delta_h	163	kJ
-Coccinite
-	HgI2 + 2H2O = Hg(OH)2 + 2H+ + 2I-
-	log_k	-34.9525
-	delta_h	210.72	kJ
-HgI2:2NH3
-	HgI2:2NH3 + 2H2O = Hg(OH)2 + 2I- + 2NH4+
-	log_k	-16.2293
-	delta_h	132.18	kJ
-HgI2:6NH3
-	HgI2:6NH3 + 2H2O + 4H+ = Hg(OH)2 + 2I- + 6NH4+
-	log_k	33.7335
-	delta_h	-90.3599	kJ
-CuI
-	CuI = Cu+ + I-
-	log_k	-12
-	delta_h	82.69	kJ
-Iodyrite
-	AgI = Ag+ + I-
-	log_k	-16.08
-	delta_h	110	kJ
-(Co(NH3)6)I3
-	(Co(NH3)6)I3 + 6H+ = Co+3 + 6NH4+ + 3I-
-	log_k	16.5831
-	delta_h	-9.6999	kJ
-(Co(NH3)5Cl)I2
-	(Co(NH3)5Cl)I2 + 5H+ = Co+3 + 5NH4+ + Cl- + 2I-
-	log_k	5.5981
-	delta_h	0.66	kJ
-CrI3
-	CrI3 + 2H2O = Cr(OH)2+ + 3I- + 2H+
-	log_k	20.4767
-	delta_h	-134.419	kJ
-Cerrusite
-	PbCO3 = Pb+2 + CO3-2
-	log_k	-13.13
-	delta_h	24.79	kJ
-Pb2OCO3
-	Pb2OCO3 + 2H+ = 2Pb+2 + H2O + CO3-2
-	log_k	-0.5578
-	delta_h	-40.8199	kJ
-Pb3O2CO3
-	Pb3O2CO3 + 4H+ = 3Pb+2 + CO3-2 + 2H2O
-	log_k	11.02
-	delta_h	-110.583	kJ
-Hydrocerrusite
-	Pb3(OH)2(CO3)2 + 2H+ = 3Pb+2 + 2H2O + 2CO3-2
-	log_k	-18.7705
-	delta_h	-0	kJ
-Pb10(OH)6O(CO3)6
-	Pb10(OH)6O(CO3)6 + 8H+ = 10Pb+2 + 6CO3-2 + 7H2O
-	log_k	-8.76
-	delta_h	-0	kJ
-Tl2CO3
-	Tl2CO3 = 2Tl+ + CO3-2
-	log_k	-3.8367
-	delta_h	35.49	kJ
-Smithsonite
-	ZnCO3 = Zn+2 + CO3-2
-	log_k	-10
-	delta_h	-15.84	kJ
-ZnCO3:1H2O
-	ZnCO3:1H2O = Zn+2 + CO3-2 + H2O
-	log_k	-10.26
-	delta_h	-0	kJ
-Otavite
-	CdCO3 = Cd+2 + CO3-2
-	log_k	-12
-	delta_h	-0.55	kJ
-Hg2CO3
-	Hg2CO3 = Hg2+2 + CO3-2
-	log_k	-16.05
-	delta_h	45.14	kJ
-Hg3O2CO3
-	Hg3O2CO3 + 4H2O = 3Hg(OH)2 + 2H+ + CO3-2
-	log_k	-29.682
-	delta_h	-0	kJ
-CuCO3
-	CuCO3 = Cu+2 + CO3-2
-	log_k	-11.5
-	delta_h	-0	kJ
-Malachite
-	Cu2(OH)2CO3 + 2H+ = 2Cu+2 + 2H2O + CO3-2
-	log_k	-5.306
-	delta_h	76.38	kJ
-Azurite
-	Cu3(OH)2(CO3)2 + 2H+ = 3Cu+2 + 2H2O + 2CO3-2
-	log_k	-16.906
-	delta_h	-95.22	kJ
-Ag2CO3
-	Ag2CO3 = 2Ag+ + CO3-2
-	log_k	-11.09
-	delta_h	42.15	kJ
-NiCO3
-	NiCO3 = Ni+2 + CO3-2
-	log_k	-6.87
-	delta_h	-41.589	kJ
-CoCO3
-	CoCO3 = Co+2 + CO3-2
-	log_k	-9.98
-	delta_h	-12.7612	kJ
-Siderite
-	FeCO3 = Fe+2 + CO3-2
-	log_k	-10.24
-	delta_h	-16	kJ
-Rhodochrosite
-	MnCO3 = Mn+2 + CO3-2
-	log_k	-10.58
-	delta_h	-1.88	kJ
-Rutherfordine
-	UO2CO3 = UO2+2 + CO3-2
-	log_k	-14.5
-	delta_h	-3.03	kJ
-Artinite
-	MgCO3:Mg(OH)2:3H2O + 2H+ = 2Mg+2 + CO3-2 + 5H2O
-	log_k	9.6
-	delta_h	-120.257	kJ
-Hydromagnesite
-	Mg5(CO3)4(OH)2:4H2O + 2H+ = 5Mg+2 + 4CO3-2 + 6H2O
-	log_k	-8.766
-	delta_h	-218.447	kJ
-Magnesite
-	MgCO3 = Mg+2 + CO3-2
-	log_k	-7.46
-	delta_h	20	kJ
-Nesquehonite
-	MgCO3:3H2O = Mg+2 + CO3-2 + 3H2O
-	log_k	-4.67
-	delta_h	-24.2212	kJ
-Aragonite
-	CaCO3 = Ca+2 + CO3-2
-	log_k	-8.3
-	delta_h	-12	kJ
-Calcite
-	CaCO3 = Ca+2 + CO3-2
-	log_k	-8.48
-	delta_h	-8	kJ
-Dolomite(ordered)
-	CaMg(CO3)2 = Ca+2 + Mg+2 + 2CO3-2
-	log_k	-17.09
-	delta_h	-39.5	kJ
-Dolomite(disordered)
-	CaMg(CO3)2 = Ca+2 + Mg+2 + 2CO3-2
-	log_k	-16.54
-	delta_h	-46.4	kJ
-Huntite
-	CaMg3(CO3)4 = 3Mg+2 + Ca+2 + 4CO3-2
-	log_k	-29.968
-	delta_h	-107.78	kJ
-Strontianite
-	SrCO3 = Sr+2 + CO3-2
-	log_k	-9.27
-	delta_h	-0	kJ
-Witherite
-	BaCO3 = Ba+2 + CO3-2
-	log_k	-8.57
-	delta_h	4	kJ
-Thermonatrite
-	Na2CO3:H2O = 2Na+ + CO3-2 + H2O
-	log_k	0.637
-	delta_h	-10.4799	kJ
-TlNO3
-	TlNO3 = Tl+ + NO3-
-	log_k	-1.6127
-	delta_h	42.44	kJ
-Zn(NO3)2:6H2O
-	Zn(NO3)2:6H2O = Zn+2 + 2NO3- + 6H2O
-	log_k	3.3153
-	delta_h	24.5698	kJ
-Cu2(OH)3NO3
-	Cu2(OH)3NO3 + 3H+ = 2Cu+2 + 3H2O + NO3-
-	log_k	9.251
-	delta_h	-72.5924	kJ
-(Co(NH3)6)(NO3)3
-	(Co(NH3)6)(NO3)3 + 6H+ = Co+3 + 6NH4+ + 3NO3-
-	log_k	17.9343
-	delta_h	1.59	kJ
-(Co(NH3)5Cl)(NO3)2
-	(Co(NH3)5Cl)(NO3)2 + 5H+ = Co+3 + 5NH4+ + Cl- + 2NO3-
-	log_k	6.2887
-	delta_h	6.4199	kJ
-UO2(NO3)2
-	UO2(NO3)2 = UO2+2 + 2NO3-
-	log_k	12.1476
-	delta_h	-83.3999	kJ
-UO2(NO3)2:2H2O
-	UO2(NO3)2:2H2O = UO2+2 + 2NO3- + 2H2O
-	log_k	4.851
-	delta_h	-25.355	kJ
-UO2(NO3)2:3H2O
-	UO2(NO3)2:3H2O = UO2+2 + 2NO3- + 3H2O
-	log_k	3.39
-	delta_h	-9.1599	kJ
-UO2(NO3)2:6H2O
-	UO2(NO3)2:6H2O = UO2+2 + 2NO3- + 6H2O
-	log_k	2.0464
-	delta_h	20.8201	kJ
-Pb(BO2)2
-	Pb(BO2)2 + 2H2O + 2H+ = Pb+2 + 2H3BO3
-	log_k	6.5192
-	delta_h	-15.6119	kJ
-Zn(BO2)2
-	Zn(BO2)2 + 2H2O + 2H+ = Zn+2 + 2H3BO3
-	log_k	8.29
-	delta_h	-0	kJ
-Cd(BO2)2
-	Cd(BO2)2 + 2H2O + 2H+ = Cd+2 + 2H3BO3
-	log_k	9.84
-	delta_h	-0	kJ
-Co(BO2)2
-	Co(BO2)2 + 2H2O + 2H+ = Co+2 + 2H3BO3
-	log_k	27.0703
-	delta_h	-0	kJ
-SnSO4
-	SnSO4 + 2H2O = Sn(OH)2 + 2H+ + SO4-2
-	log_k	-56.9747
-	delta_h	-0	kJ
-Sn(SO4)2
-	Sn(SO4)2 + 6H2O = Sn(OH)6-2 + 6H+ + 2SO4-2
-	log_k	-15.2123
-	delta_h	-0	kJ
-Larnakite
-	PbO:PbSO4 + 2H+ = 2Pb+2 + SO4-2 + H2O
-	log_k	-0.4344
-	delta_h	-21.83	kJ
-Pb3O2SO4
-	Pb3O2SO4 + 4H+ = 3Pb+2 + SO4-2 + 2H2O
-	log_k	10.6864
-	delta_h	-79.14	kJ
-Pb4O3SO4
-	Pb4O3SO4 + 6H+ = 4Pb+2 + SO4-2 + 3H2O
-	log_k	21.8772
-	delta_h	-136.45	kJ
-Anglesite
-	PbSO4 = Pb+2 + SO4-2
-	log_k	-7.79
-	delta_h	12	kJ
-Pb4(OH)6SO4
-	Pb4(OH)6SO4 + 6H+ = 4Pb+2 + SO4-2 + 6H2O
-	log_k	21.1
-	delta_h	-0	kJ
-AlOHSO4
-	AlOHSO4 + H+ = Al+3 + SO4-2 + H2O
-	log_k	-3.23
-	delta_h	-0	kJ
-Al4(OH)10SO4
-	Al4(OH)10SO4 + 10H+ = 4Al+3 + SO4-2 + 10H2O
-	log_k	22.7
-	delta_h	-0	kJ
-Tl2SO4
-	Tl2SO4 = 2Tl+ + SO4-2
-	log_k	-3.7868
-	delta_h	33.1799	kJ
-Zn2(OH)2SO4
-	Zn2(OH)2SO4 + 2H+ = 2Zn+2 + 2H2O + SO4-2
-	log_k	7.5
-	delta_h	-0	kJ
-Zn4(OH)6SO4
-	Zn4(OH)6SO4 + 6H+ = 4Zn+2 + 6H2O + SO4-2
-	log_k	28.4
-	delta_h	-0	kJ
-Zn3O(SO4)2
-	Zn3O(SO4)2 + 2H+ = 3Zn+2 + 2SO4-2 + H2O
-	log_k	18.9135
-	delta_h	-258.08	kJ
-Zincosite
-	ZnSO4 = Zn+2 + SO4-2
-	log_k	3.9297
-	delta_h	-82.586	kJ
-ZnSO4:1H2O
-	ZnSO4:1H2O = Zn+2 + SO4-2 + H2O
-	log_k	-0.638
-	delta_h	-44.0699	kJ
-Bianchite
-	ZnSO4:6H2O = Zn+2 + SO4-2 + 6H2O
-	log_k	-1.765
-	delta_h	-0.6694	kJ
-Goslarite
-	ZnSO4:7H2O = Zn+2 + SO4-2 + 7H2O
-	log_k	-2.0112
-	delta_h	14.21	kJ
-Cd3(OH)4SO4
-	Cd3(OH)4SO4 + 4H+ = 3Cd+2 + 4H2O + SO4-2
-	log_k	22.56
-	delta_h	-0	kJ
-Cd3(OH)2(SO4)2
-	Cd3(OH)2(SO4)2 + 2H+ = 3Cd+2 + 2H2O + 2SO4-2
-	log_k	6.71
-	delta_h	-0	kJ
-Cd4(OH)6SO4
-	Cd4(OH)6SO4 + 6H+ = 4Cd+2 + 6H2O + SO4-2
-	log_k	28.4
-	delta_h	-0	kJ
-CdSO4
-	CdSO4 = Cd+2 + SO4-2
-	log_k	-0.1722
-	delta_h	-51.98	kJ
-CdSO4:1H2O
-	CdSO4:1H2O = Cd+2 + SO4-2 + H2O
-	log_k	-1.7261
-	delta_h	-31.5399	kJ
-CdSO4:2.67H2O
-	CdSO4:2.67H2O = Cd+2 + SO4-2 + 2.67H2O
-	log_k	-1.873
-	delta_h	-17.9912	kJ
-Hg2SO4
-	Hg2SO4 = Hg2+2 + SO4-2
-	log_k	-6.13
-	delta_h	5.4	kJ
-HgSO4
-	HgSO4 + 2H2O = Hg(OH)2 + SO4-2 + 2H+
-	log_k	-9.4189
-	delta_h	14.6858	kJ
-Cu2SO4
-	Cu2SO4 = 2Cu+ + SO4-2
-	log_k	-1.95
-	delta_h	-19.079	kJ
-Antlerite
-	Cu3(OH)4SO4 + 4H+ = 3Cu+2 + 4H2O + SO4-2
-	log_k	8.788
-	delta_h	-0	kJ
-Brochantite
-	Cu4(OH)6SO4 + 6H+ = 4Cu+2 + 6H2O + SO4-2
-	log_k	15.222
-	delta_h	-202.86	kJ
-Langite
-	Cu4(OH)6SO4:H2O + 6H+ = 4Cu+2 + 7H2O + SO4-2
-	log_k	17.4886
-	delta_h	-165.55	kJ
-CuOCuSO4
-	CuOCuSO4 + 2H+ = 2Cu+2 + H2O + SO4-2
-	log_k	10.3032
-	delta_h	-137.777	kJ
-CuSO4
-	CuSO4 = Cu+2 + SO4-2
-	log_k	2.9395
-	delta_h	-73.04	kJ
-Chalcanthite
-	CuSO4:5H2O = Cu+2 + SO4-2 + 5H2O
-	log_k	-2.64
-	delta_h	6.025	kJ
-Ag2SO4
-	Ag2SO4 = 2Ag+ + SO4-2
-	log_k	-4.82
-	delta_h	17	kJ
-Ni4(OH)6SO4
-	Ni4(OH)6SO4 + 6H+ = 4Ni+2 + SO4-2 + 6H2O
-	log_k	32
-	delta_h	-0	kJ
-Retgersite
-	NiSO4:6H2O = Ni+2 + SO4-2 + 6H2O
-	log_k	-2.04
-	delta_h	4.6024	kJ
-Morenosite
-	NiSO4:7H2O = Ni+2 + SO4-2 + 7H2O
-	log_k	-2.1449
-	delta_h	12.1802	kJ
-CoSO4
-	CoSO4 = Co+2 + SO4-2
-	log_k	2.8024
-	delta_h	-79.277	kJ
-CoSO4:6H2O
-	CoSO4:6H2O = Co+2 + SO4-2 + 6H2O
-	log_k	-2.4726
-	delta_h	1.0801	kJ
-Melanterite
-	FeSO4:7H2O = Fe+2 + SO4-2 + 7H2O
-	log_k	-2.209
-	delta_h	20.5	kJ
-Fe2(SO4)3
-	Fe2(SO4)3 = 2Fe+3 + 3SO4-2
-	log_k	-3.7343
-	delta_h	-242.028	kJ
-H-Jarosite
-	(H3O)Fe3(SO4)2(OH)6 + 5H+ = 3Fe+3 + 2SO4-2 + 7H2O
-	log_k	-12.1
-	delta_h	-230.748	kJ
-Na-Jarosite
-	NaFe3(SO4)2(OH)6 + 6H+ = Na+ + 3Fe+3 + 2SO4-2 + 6H2O
-	log_k	-11.2
-	delta_h	-151.377	kJ
-K-Jarosite
-	KFe3(SO4)2(OH)6 + 6H+ = K+ + 3Fe+3 + 2SO4-2 + 6H2O
-	log_k	-14.8
-	delta_h	-130.875	kJ
-MnSO4
-	MnSO4 = Mn+2 + SO4-2
-	log_k	2.5831
-	delta_h	-64.8401	kJ
-Mn2(SO4)3
-	Mn2(SO4)3 = 2Mn+3 + 3SO4-2
-	log_k	-5.711
-	delta_h	-163.427	kJ
-VOSO4
-	VOSO4 = VO+2 + SO4-2
-	log_k	3.6097
-	delta_h	-86.7401	kJ
-Epsomite
-	MgSO4:7H2O = Mg+2 + SO4-2 + 7H2O
-	log_k	-2.1265
-	delta_h	11.5601	kJ
-Anhydrite
-	CaSO4 = Ca+2 + SO4-2
-	log_k	-4.36
-	delta_h	-7.2	kJ
-Gypsum
-	CaSO4:2H2O = Ca+2 + SO4-2 + 2H2O
-	log_k	-4.61
-	delta_h	1	kJ
-Celestite
-	SrSO4 = Sr+2 + SO4-2
-	log_k	-6.62
-	delta_h	2	kJ
-Barite
-	BaSO4 = Ba+2 + SO4-2
-	log_k	-9.98
-	delta_h	23	kJ
-Mirabilite
-	Na2SO4:10H2O = 2Na+ + SO4-2 + 10H2O
-	log_k	-1.114
-	delta_h	79.4416	kJ
-Thenardite
-	Na2SO4 = 2Na+ + SO4-2
-	log_k	0.3217
-	delta_h	-9.121	kJ
-K-Alum
-	KAl(SO4)2:12H2O = K+ + Al+3 + 2SO4-2 + 12H2O
-	log_k	-5.17
-	delta_h	30.2085	kJ
-Alunite
-	KAl3(SO4)2(OH)6 + 6H+ = K+ + 3Al+3 + 2SO4-2 + 6H2O
-	log_k	-1.4
-	delta_h	-210	kJ
-(NH4)2CrO4
-	(NH4)2CrO4 = CrO4-2 + 2NH4+
-	log_k	0.4046
-	delta_h	9.163	kJ
-PbCrO4
-	PbCrO4 = Pb+2 + CrO4-2
-	log_k	-12.6
-	delta_h	44.18	kJ
-Tl2CrO4
-	Tl2CrO4 = 2Tl+ + CrO4-2
-	log_k	-12.01
-	delta_h	74.27	kJ
-Hg2CrO4
-	Hg2CrO4 = Hg2+2 + CrO4-2
-	log_k	-8.7
-	delta_h	-0	kJ
-CuCrO4
-	CuCrO4 = Cu+2 + CrO4-2
-	log_k	-5.44
-	delta_h	-0	kJ
-Ag2CrO4
-	Ag2CrO4 = 2Ag+ + CrO4-2
-	log_k	-11.59
-	delta_h	62	kJ
-MgCrO4
-	MgCrO4 = CrO4-2 + Mg+2
-	log_k	5.3801
-	delta_h	-88.9518	kJ
-CaCrO4
-	CaCrO4 = Ca+2 + CrO4-2
-	log_k	-2.2657
-	delta_h	-26.945	kJ
-SrCrO4
-	SrCrO4 = Sr+2 + CrO4-2
-	log_k	-4.65
-	delta_h	-10.1253	kJ
-BaCrO4
-	BaCrO4 = Ba+2 + CrO4-2
-	log_k	-9.67
-	delta_h	33	kJ
-Li2CrO4
-	Li2CrO4 = CrO4-2 + 2Li+
-	log_k	4.8568
-	delta_h	-45.2792	kJ
-Na2CrO4
-	Na2CrO4 = CrO4-2 + 2Na+
-	log_k	2.9302
-	delta_h	-19.6301	kJ
-Na2Cr2O7
-	Na2Cr2O7 + H2O = 2CrO4-2 + 2Na+ + 2H+
-	log_k	-9.8953
-	delta_h	22.1961	kJ
-K2CrO4
-	K2CrO4 = CrO4-2 + 2K+
-	log_k	-0.5134
-	delta_h	18.2699	kJ
-K2Cr2O7
-	K2Cr2O7 + H2O = 2CrO4-2 + 2K+ + 2H+
-	log_k	-17.2424
-	delta_h	80.7499	kJ
-Hg2SeO3
-	Hg2SeO3 + H+ = Hg2+2 + HSeO3-
-	log_k	-4.657
-	delta_h	-0	kJ
-HgSeO3
-	HgSeO3 + 2H2O = Hg(OH)2 + H+ + HSeO3-
-	log_k	-12.43
-	delta_h	-0	kJ
-Ag2SeO3
-	Ag2SeO3 + H+ = 2Ag+ + HSeO3-
-	log_k	-7.15
-	delta_h	39.68	kJ
-CuSeO3:2H2O
-	CuSeO3:2H2O + H+ = Cu+2 + HSeO3- + 2H2O
-	log_k	0.5116
-	delta_h	-36.861	kJ
-NiSeO3:2H2O
-	NiSeO3:2H2O + H+ = HSeO3- + Ni+2 + 2H2O
-	log_k	2.8147
-	delta_h	-31.0034	kJ
-CoSeO3
-	CoSeO3 + H+ = Co+2 + HSeO3-
-	log_k	1.32
-	delta_h	-0	kJ
-Fe2(SeO3)3:2H2O
-	Fe2(SeO3)3:2H2O + 3H+ = 3HSeO3- + 2Fe+3 + 2H2O
-	log_k	-20.6262
-	delta_h	-0	kJ
-Fe2(OH)4SeO3
-	Fe2(OH)4SeO3 + 5H+ = HSeO3- + 2Fe+3 + 4H2O
-	log_k	1.5539
-	delta_h	-0	kJ
-MnSeO3
-	MnSeO3 + H+ = Mn+2 + HSeO3-
-	log_k	1.13
-	delta_h	-0	kJ
-MnSeO3:2H2O
-	MnSeO3:2H2O + H+ = HSeO3- + Mn+2 + 2H2O
-	log_k	0.9822
-	delta_h	8.4935	kJ
-MgSeO3:6H2O
-	MgSeO3:6H2O + H+ = Mg+2 + HSeO3- + 6H2O
-	log_k	3.0554
-	delta_h	5.23	kJ
-CaSeO3:2H2O
-	CaSeO3:2H2O + H+ = HSeO3- + Ca+2 + 2H2O
-	log_k	2.8139
-	delta_h	-19.4556	kJ
-SrSeO3
-	SrSeO3 + H+ = Sr+2 + HSeO3-
-	log_k	2.3
-	delta_h	-0	kJ
-BaSeO3
-	BaSeO3 + H+ = Ba+2 + HSeO3-
-	log_k	1.83
-	delta_h	11.98	kJ
-Na2SeO3:5H2O
-	Na2SeO3:5H2O + H+ = 2Na+ + HSeO3- + 5H2O
-	log_k	10.3
-	delta_h	-0	kJ
-PbSeO4
-	PbSeO4 = Pb+2 + SeO4-2
-	log_k	-6.84
-	delta_h	15	kJ
-Tl2SeO4
-	Tl2SeO4 = 2Tl+ + SeO4-2
-	log_k	-4.1
-	delta_h	43	kJ
-ZnSeO4:6H2O
-	ZnSeO4:6H2O = Zn+2 + SeO4-2 + 6H2O
-	log_k	-1.52
-	delta_h	-0	kJ
-CdSeO4:2H2O
-	CdSeO4:2H2O = Cd+2 + SeO4-2 + 2H2O
-	log_k	-1.85
-	delta_h	-0	kJ
-Ag2SeO4
-	Ag2SeO4 = 2Ag+ + SeO4-2
-	log_k	-8.91
-	delta_h	-43.5	kJ
-CuSeO4:5H2O
-	CuSeO4:5H2O = Cu+2 + SeO4-2 + 5H2O
-	log_k	-2.44
-	delta_h	-0	kJ
-NiSeO4:6H2O
-	NiSeO4:6H2O = Ni+2 + SeO4-2 + 6H2O
-	log_k	-1.52
-	delta_h	-0	kJ
-CoSeO4:6H2O
-	CoSeO4:6H2O = Co+2 + SeO4-2 + 6H2O
-	log_k	-1.53
-	delta_h	-0	kJ
-MnSeO4:5H2O
-	MnSeO4:5H2O = Mn+2 + SeO4-2 + 5H2O
-	log_k	-2.05
-	delta_h	-0	kJ
-UO2SeO4:4H2O
-	UO2SeO4:4H2O = UO2+2 + SeO4-2 + 4H2O
-	log_k	-2.25
-	delta_h	-0	kJ
-MgSeO4:6H2O
-	MgSeO4:6H2O = Mg+2 + SeO4-2 + 6H2O
-	log_k	-1.2
-	delta_h	-0	kJ
-CaSeO4:2H2O
-	CaSeO4:2H2O = Ca+2 + SeO4-2 + 2H2O
-	log_k	-3.02
-	delta_h	-8.3	kJ
-SrSeO4
-	SrSeO4 = Sr+2 + SeO4-2
-	log_k	-4.4
-	delta_h	0.4	kJ
-BaSeO4
-	BaSeO4 = Ba+2 + SeO4-2
-	log_k	-7.46
-	delta_h	22	kJ
-BeSeO4:4H2O
-	BeSeO4:4H2O = Be+2 + SeO4-2 + 4H2O
-	log_k	-2.94
-	delta_h	-0	kJ
-Na2SeO4
-	Na2SeO4 = 2Na+ + SeO4-2
-	log_k	1.28
-	delta_h	-0	kJ
-K2SeO4
-	K2SeO4 = 2K+ + SeO4-2
-	log_k	-0.73
-	delta_h	-0	kJ
-(NH4)2SeO4
-	(NH4)2SeO4 = 2NH4+ + SeO4-2
-	log_k	0.45
-	delta_h	-0	kJ
-H2MoO4
-	H2MoO4 = MoO4-2 + 2H+
-	log_k	-12.8765
-	delta_h	49	kJ
-PbMoO4
-	PbMoO4 = Pb+2 + MoO4-2
-	log_k	-15.62
-	delta_h	53.93	kJ
-Al2(MoO4)3
-	Al2(MoO4)3 = 3MoO4-2 + 2Al+3
-	log_k	2.3675
-	delta_h	-260.8	kJ
-Tl2MoO4
-	Tl2MoO4 = MoO4-2 + 2Tl+
-	log_k	-7.9887
-	delta_h	-0	kJ
-ZnMoO4
-	ZnMoO4 = MoO4-2 + Zn+2
-	log_k	-10.1254
-	delta_h	-10.6901	kJ
-CdMoO4
-	CdMoO4 = MoO4-2 + Cd+2
-	log_k	-14.1497
-	delta_h	19.48	kJ
-CuMoO4
-	CuMoO4 = MoO4-2 + Cu+2
-	log_k	-13.0762
-	delta_h	12.2	kJ
-Ag2MoO4
-	Ag2MoO4 = 2Ag+ + MoO4-2
-	log_k	-11.55
-	delta_h	52.7	kJ
-NiMoO4
-	NiMoO4 = MoO4-2 + Ni+2
-	log_k	-11.1421
-	delta_h	1.3	kJ
-CoMoO4
-	CoMoO4 = MoO4-2 + Co+2
-	log_k	-7.7609
-	delta_h	-23.3999	kJ
-FeMoO4
-	FeMoO4 = MoO4-2 + Fe+2
-	log_k	-10.091
-	delta_h	-11.1	kJ
-BeMoO4
-	BeMoO4 = MoO4-2 + Be+2
-	log_k	-1.7817
-	delta_h	-56.4	kJ
-MgMoO4
-	MgMoO4 = Mg+2 + MoO4-2
-	log_k	-1.85
-	delta_h	-0	kJ
-CaMoO4
-	CaMoO4 = Ca+2 + MoO4-2
-	log_k	-7.95
-	delta_h	-2	kJ
-BaMoO4
-	BaMoO4 = MoO4-2 + Ba+2
-	log_k	-6.9603
-	delta_h	10.96	kJ
-Li2MoO4
-	Li2MoO4 = MoO4-2 + 2Li+
-	log_k	2.4416
-	delta_h	-33.9399	kJ
-Na2MoO4
-	Na2MoO4 = MoO4-2 + 2Na+
-	log_k	1.4901
-	delta_h	-9.98	kJ
-Na2MoO4:2H2O
-	Na2MoO4:2H2O = MoO4-2 + 2Na+ + 2H2O
-	log_k	1.224
-	delta_h	-0	kJ
-Na2Mo2O7
-	Na2Mo2O7 + H2O = 2MoO4-2 + 2Na+ + 2H+
-	log_k	-16.5966
-	delta_h	56.2502	kJ
-K2MoO4
-	K2MoO4 = MoO4-2 + 2K+
-	log_k	3.2619
-	delta_h	-3.38	kJ
-PbHPO4
-	PbHPO4 = Pb+2 + H+ + PO4-3
-	log_k	-23.805
-	delta_h	-0	kJ
-Pb3(PO4)2
-	Pb3(PO4)2 = 3Pb+2 + 2PO4-3
-	log_k	-43.53
-	delta_h	-0	kJ
-Pyromorphite
-	Pb5(PO4)3Cl = 5Pb+2 + 3PO4-3 + Cl-
-	log_k	-84.43
-	delta_h	-0	kJ
-Hydroxylpyromorphite
-	Pb5(PO4)3OH + H+ = 5Pb+2 + 3PO4-3 + H2O
-	log_k	-62.79
-	delta_h	-0	kJ
-Plumbgummite
-	PbAl3(PO4)2(OH)5:H2O + 5H+ = Pb+2 + 3Al+3 + 2PO4-3 + 6H2O
-	log_k	-32.79
-	delta_h	-0	kJ
-Hinsdalite
-	PbAl3PO4SO4(OH)6 + 6H+ = Pb+2 + 3Al+3 + PO4-3 + SO4-2 + 6H2O
-	log_k	-2.5
-	delta_h	-0	kJ
-Tsumebite
-	Pb2CuPO4(OH)3:3H2O + 3H+ = 2Pb+2 + Cu+2 + PO4-3 + 6H2O
-	log_k	-9.79
-	delta_h	-0	kJ
-Zn3(PO4)2:4H2O
-	Zn3(PO4)2:4H2O = 3Zn+2 + 2PO4-3 + 4H2O
-	log_k	-35.42
-	delta_h	-0	kJ
-Cd3(PO4)2
-	Cd3(PO4)2 = 3Cd+2 + 2PO4-3
-	log_k	-32.6
-	delta_h	-0	kJ
-Hg2HPO4
-	Hg2HPO4 = Hg2+2 + H+ + PO4-3
-	log_k	-24.775
-	delta_h	-0	kJ
-Cu3(PO4)2
-	Cu3(PO4)2 = 3Cu+2 + 2PO4-3
-	log_k	-36.85
-	delta_h	-0	kJ
-Cu3(PO4)2:3H2O
-	Cu3(PO4)2:3H2O = 3Cu+2 + 2PO4-3 + 3H2O
-	log_k	-35.12
-	delta_h	-0	kJ
-Ag3PO4
-	Ag3PO4 = 3Ag+ + PO4-3
-	log_k	-17.59
-	delta_h	-0	kJ
-Ni3(PO4)2
-	Ni3(PO4)2 = 3Ni+2 + 2PO4-3
-	log_k	-31.3
-	delta_h	-0	kJ
-CoHPO4
-	CoHPO4 = Co+2 + PO4-3 + H+
-	log_k	-19.0607
-	delta_h	-0	kJ
-Co3(PO4)2
-	Co3(PO4)2 = 3Co+2 + 2PO4-3
-	log_k	-34.6877
-	delta_h	-0	kJ
-Vivianite
-	Fe3(PO4)2:8H2O = 3Fe+2 + 2PO4-3 + 8H2O
-	log_k	-36
-	delta_h	-0	kJ
-Strengite
-	FePO4:2H2O = Fe+3 + PO4-3 + 2H2O
-	log_k	-26.4
-	delta_h	-9.3601	kJ
-Mn3(PO4)2
-	Mn3(PO4)2 = 3Mn+2 + 2PO4-3
-	log_k	-23.827
-	delta_h	8.8701	kJ
-MnHPO4
-	MnHPO4 = Mn+2 + PO4-3 + H+
-	log_k	-25.4
-	delta_h	-0	kJ
-(VO)3(PO4)2
-	(VO)3(PO4)2 = 3VO+2 + 2PO4-3
-	log_k	-25.1
-	delta_h	-0	kJ
-Mg3(PO4)2
-	Mg3(PO4)2 = 3Mg+2 + 2PO4-3
-	log_k	-23.28
-	delta_h	-0	kJ
-MgHPO4:3H2O
-	MgHPO4:3H2O = Mg+2 + H+ + PO4-3 + 3H2O
-	log_k	-18.175
-	delta_h	-0	kJ
-FCO3Apatite
-	Ca9.316Na0.36Mg0.144(PO4)4.8(CO3)1.2F2.48 = 9.316Ca+2 + 0.36Na+ + 0.144Mg+2 + 4.8PO4-3 + 1.2CO3-2 + 2.48F-
-	log_k	-114.4
-	delta_h	164.808	kJ
-Hydroxylapatite
-	Ca5(PO4)3OH + H+ = 5Ca+2 + 3PO4-3 + H2O
-	log_k	-44.333
-	delta_h	-0	kJ
-CaHPO4:2H2O
-	CaHPO4:2H2O = Ca+2 + H+ + PO4-3 + 2H2O
-	log_k	-18.995
-	delta_h	23	kJ
-CaHPO4
-	CaHPO4 = Ca+2 + H+ + PO4-3
-	log_k	-19.275
-	delta_h	31	kJ
-Ca3(PO4)2(beta)
-	Ca3(PO4)2 = 3Ca+2 + 2PO4-3
-	log_k	-28.92
-	delta_h	54	kJ
-Ca4H(PO4)3:3H2O
-	Ca4H(PO4)3:3H2O = 4Ca+2 + H+ + 3PO4-3 + 3H2O
-	log_k	-47.08
-	delta_h	-0	kJ
-SrHPO4
-	SrHPO4 = Sr+2 + H+ + PO4-3
-	log_k	-19.295
-	delta_h	-0	kJ
-BaHPO4
-	BaHPO4 = Ba+2 + H+ + PO4-3
-	log_k	-19.775
-	delta_h	-0	kJ
-U(HPO4)2:4H2O
-	U(HPO4)2:4H2O = U+4 + 2PO4-3 + 2H+ + 4H2O
-	log_k	-51.584
-	delta_h	16.0666	kJ
-(UO2)3(PO4)2
-	(UO2)3(PO4)2 = 3UO2+2 + 2PO4-3
-	log_k	-49.4
-	delta_h	397.062	kJ
-UO2HPO4
-	UO2HPO4 = UO2+2 + H+ + PO4-3
-	log_k	-24.225
-	delta_h	-0	kJ
-Uramphite
-	(NH4)2(UO2)2(PO4)2 = 2UO2+2 + 2NH4+ + 2PO4-3
-	log_k	-51.749
-	delta_h	40.5848	kJ
-Przhevalskite
-	Pb(UO2)2(PO4)2 = 2UO2+2 + Pb+2 + 2PO4-3
-	log_k	-44.365
-	delta_h	-46.024	kJ
-Torbernite
-	Cu(UO2)2(PO4)2 = 2UO2+2 + Cu+2 + 2PO4-3
-	log_k	-45.279
-	delta_h	-66.5256	kJ
-Bassetite
-	Fe(UO2)2(PO4)2 = 2UO2+2 + Fe+2 + 2PO4-3
-	log_k	-44.485
-	delta_h	-83.2616	kJ
-Saleeite
-	Mg(UO2)2(PO4)2 = 2UO2+2 + Mg+2 + 2PO4-3
-	log_k	-43.646
-	delta_h	-84.4331	kJ
-Ningyoite
-	CaU(PO4)2:2H2O = U+4 + Ca+2 + 2PO4-3 + 2H2O
-	log_k	-53.906
-	delta_h	-9.4977	kJ
-H-Autunite
-	H2(UO2)2(PO4)2 = 2UO2+2 + 2H+ + 2PO4-3
-	log_k	-47.931
-	delta_h	-15.0624	kJ
-Autunite
-	Ca(UO2)2(PO4)2 = 2UO2+2 + Ca+2 + 2PO4-3
-	log_k	-43.927
-	delta_h	-59.9986	kJ
-Sr-Autunite
-	Sr(UO2)2(PO4)2 = 2UO2+2 + Sr+2 + 2PO4-3
-	log_k	-44.457
-	delta_h	-54.6012	kJ
-Na-Autunite
-	Na2(UO2)2(PO4)2 = 2UO2+2 + 2Na+ + 2PO4-3
-	log_k	-47.409
-	delta_h	-1.9246	kJ
-K-Autunite
-	K2(UO2)2(PO4)2 = 2UO2+2 + 2K+ + 2PO4-3
-	log_k	-48.244
-	delta_h	24.5182	kJ
-Uranocircite
-	Ba(UO2)2(PO4)2 = 2UO2+2 + Ba+2 + 2PO4-3
-	log_k	-44.631
-	delta_h	-42.2584	kJ
-Pb3(AsO4)2
-	Pb3(AsO4)2 + 6H+ = 3Pb+2 + 2H3AsO4
-	log_k	5.8
-	delta_h	-0	kJ
-AlAsO4:2H2O
-	AlAsO4:2H2O + 3H+ = Al+3 + H3AsO4 + 2H2O
-	log_k	4.8
-	delta_h	-0	kJ
-Zn3(AsO4)2:2.5H2O
-	Zn3(AsO4)2:2.5H2O + 6H+ = 3Zn+2 + 2H3AsO4 + 2.5H2O
-	log_k	13.65
-	delta_h	-0	kJ
-Cu3(AsO4)2:2H2O
-	Cu3(AsO4)2:2H2O + 6H+ = 3Cu+2 + 2H3AsO4 + 2H2O
-	log_k	6.1
-	delta_h	-0	kJ
-Ag3AsO3
-	Ag3AsO3 + 3H+ = 3Ag+ + H3AsO3
-	log_k	2.1573
-	delta_h	-0	kJ
-Ag3AsO4
-	Ag3AsO4 + 3H+ = 3Ag+ + H3AsO4
-	log_k	-2.7867
-	delta_h	-0	kJ
-Ni3(AsO4)2:8H2O
-	Ni3(AsO4)2:8H2O + 6H+ = 3Ni+2 + 2H3AsO4 + 8H2O
-	log_k	15.7
-	delta_h	-0	kJ
-Co3(AsO4)2
-	Co3(AsO4)2 + 6H+ = 3Co+2 + 2H3AsO4
-	log_k	13.0341
-	delta_h	-0	kJ
-FeAsO4:2H2O
-	FeAsO4:2H2O + 3H+ = Fe+3 + H3AsO4 + 2H2O
-	log_k	0.4
-	delta_h	-0	kJ
-Mn3(AsO4)2:8H2O
-	Mn3(AsO4)2:8H2O + 6H+ = 3Mn+2 + 2H3AsO4 + 8H2O
-	log_k	12.5
-	delta_h	-0	kJ
-Ca3(AsO4)2:4H2O
-	Ca3(AsO4)2:4H2O + 6H+ = 3Ca+2 + 2H3AsO4 + 4H2O
-	log_k	22.3
-	delta_h	-0	kJ
-Ba3(AsO4)2
-	Ba3(AsO4)2 + 6H+ = 3Ba+2 + 2H3AsO4
-	log_k	-8.91
-	delta_h	11.0458	kJ
-#NH4VO3
-#	NH4VO3 + 2H+ = 2VO2+ + H2O
-#	log_k	3.8
-#	delta_h	30	kJ
-Pb3(VO4)2
-	Pb3(VO4)2 + 8H+ = 3Pb+2 + 2VO2+ + 4H2O
-	log_k	6.14
-	delta_h	-72.6342	kJ
-Pb2V2O7
-	Pb2V2O7 + 6H+ = 2Pb+2 + 2VO2+ + 3H2O
-	log_k	-1.9
-	delta_h	-26.945	kJ
-AgVO3
-	AgVO3 + 2H+ = Ag+ + VO2+ + H2O
-	log_k	0.77
-	delta_h	-0	kJ
-Ag2HVO4
-	Ag2HVO4 + 3H+ = 2Ag+ + VO2+ + 2H2O
-	log_k	1.48
-	delta_h	-0	kJ
-Ag3H2VO5
-	Ag3H2VO5 + 4H+ = 3Ag+ + VO2+ + 3H2O
-	log_k	5.18
-	delta_h	-0	kJ
-Fe(VO3)2
-	Fe(VO3)2 + 4H+ = Fe+2 + 2VO2+ + 2H2O
-	log_k	-3.72
-	delta_h	-61.6722	kJ
-Mn(VO3)2
-	Mn(VO3)2 + 4H+ = Mn+2 + 2VO2+ + 2H2O
-	log_k	4.9
-	delta_h	-92.4664	kJ
-Mg(VO3)2
-	Mg(VO3)2 + 4H+ = Mg+2 + 2VO2+ + 2H2O
-	log_k	11.28
-	delta_h	-136.649	kJ
-Mg2V2O7
-	Mg2V2O7 + 6H+ = 2Mg+2 + 2VO2+ + 3H2O
-	log_k	26.36
-	delta_h	-255.224	kJ
-Carnotite
-	KUO2VO4 + 4H+ = K+ + UO2+2 + VO2+ + 2H2O
-	log_k	0.23
-	delta_h	-36.4008	kJ
-Tyuyamunite
-	Ca(UO2)2(VO4)2 + 8H+ = Ca+2 + 2UO2+2 + 2VO2+ + 4H2O
-	log_k	4.08
-	delta_h	-153.134	kJ
-Ca(VO3)2
-	Ca(VO3)2 + 4H+ = Ca+2 + 2VO2+ + 2H2O
-	log_k	5.66
-	delta_h	-84.7678	kJ
-Ca3(VO4)2
-	Ca3(VO4)2 + 8H+ = 3Ca+2 + 2VO2+ + 4H2O
-	log_k	38.96
-	delta_h	-293.466	kJ
-Ca2V2O7
-	Ca2V2O7 + 6H+ = 2Ca+2 + 2VO2+ + 3H2O
-	log_k	17.5
-	delta_h	-159.494	kJ
-Ca3(VO4)2:4H2O
-	Ca3(VO4)2:4H2O + 8H+ = 3Ca+2 + 2VO2+ + 8H2O
-	log_k	39.86
-	delta_h	-0	kJ
-Ca2V2O7:2H2O
-	Ca2V2O7:2H2O + 6H+ = 2Ca+2 + 2VO2+ + 5H2O
-	log_k	21.552
-	delta_h	-0	kJ
-Ba3(VO4)2:4H2O
-	Ba3(VO4)2:4H2O + 8H+ = 3Ba+2 + 2VO2+ + 8H2O
-	log_k	32.94
-	delta_h	-0	kJ
-Ba2V2O7:2H2O
-	Ba2V2O7:2H2O + 6H+ = 2Ba+2 + 2VO2+ + 5H2O
-	log_k	15.872
-	delta_h	-0	kJ
-NaVO3
-	NaVO3 + 2H+ = Na+ + VO2+ + H2O
-	log_k	3.8582
-	delta_h	-30.1799	kJ
-Na3VO4
-	Na3VO4 + 4H+ = 3Na+ + VO2+ + 2H2O
-	log_k	36.6812
-	delta_h	-184.61	kJ
-Na4V2O7
-	Na4V2O7 + 6H+ = 4Na+ + 2VO2+ + 3H2O
-	log_k	37.4
-	delta_h	-201.083	kJ
-Halloysite
-	Al2Si2O5(OH)4 + 6H+ = 2Al+3 + 2H4SiO4 + H2O
-	log_k	9.5749
-	delta_h	-181.43	kJ
-Kaolinite
-	Al2Si2O5(OH)4 + 6H+ = 2Al+3 + 2H4SiO4 + H2O
-	log_k	7.435
-	delta_h	-148	kJ
-Greenalite
-	Fe3Si2O5(OH)4 + 6H+ = 3Fe+2 + 2H4SiO4 + H2O
-	log_k	20.81
-	delta_h	-0	kJ
-Chrysotile
-	Mg3Si2O5(OH)4 + 6H+ = 3Mg+2 + 2H4SiO4 + H2O
-	log_k	32.2
-	delta_h	-196	kJ
-Sepiolite
-	Mg2Si3O7.5OH:3H2O + 4H+ + 0.5H2O = 2Mg+2 + 3H4SiO4
-	log_k	15.76
-	delta_h	-114.089	kJ
-Sepiolite(A)
-	Mg2Si3O7.5OH:3H2O + 0.5H2O + 4H+ = 2Mg+2 + 3H4SiO4
-	log_k	18.78
-	delta_h	-0	kJ
-PHASES
-O2(g)
-	O2 + 4H+ + 4e- = 2H2O
-	log_k	83.0894
-	delta_h	-571.66	kJ
-CH4(g)
-	CH4 + 3H2O = CO3-2 + 8e- + 10H+
-	log_k	-41.0452
-	delta_h	257.133	kJ
-CO2(g)
-	CO2 + H2O = 2H+ + CO3-2
-	log_k	-18.147
-	delta_h	4.06	kJ
-H2S(g)
-	H2S = H+ + HS-
-	log_k	-8.01
-	delta_h	-0	kJ
-H2Se(g)
-	H2Se = HSe- + H+
-	log_k	-4.96
-	delta_h	-15.3	kJ
-Hg(g)
-	Hg = 0.5Hg2+2 + e-
-	log_k	-7.8733
-	delta_h	22.055	kJ
-Hg2(g)
-	Hg2 = Hg2+2 + 2e-
-	log_k	-14.9554
-	delta_h	58.07	kJ
-Hg(CH3)2(g)
-	Hg(CH3)2 + 8H2O = Hg(OH)2 + 2CO3-2 + 16e- + 20H+
-	log_k	-73.7066
-	delta_h	481.99	kJ
-HgF(g)
-	HgF = 0.5Hg2+2 + F-
-	log_k	32.6756
-	delta_h	-254.844	kJ
-HgF2(g)
-	HgF2 + 2H2O = Hg(OH)2 + 2F- + 2H+
-	log_k	12.5652
-	delta_h	-165.186	kJ
-HgCl(g)
-	HgCl = 0.5Hg2+2 + Cl-
-	log_k	19.4966
-	delta_h	-162.095	kJ
-HgBr(g)
-	HgBr = 0.5Hg2+2 + Br-
-	log_k	16.7566
-	delta_h	-142.157	kJ
-HgBr2(g)
-	HgBr2 + 2H2O = Hg(OH)2 + 2Br- + 2H+
-	log_k	-18.3881
-	delta_h	54.494	kJ
-HgI(g)
-	HgI = 0.5Hg2+2 + I-
-	log_k	11.3322
-	delta_h	-106.815	kJ
-HgI2(g)
-	HgI2 + 2H2O = Hg(OH)2 + 2I- + 2H+
-	log_k	-27.2259
-	delta_h	114.429	kJ
-#
-#
-SURFACE_MASTER_SPECIES
-        Goe_uni      Goe_uniOH-0.5     # =FeO site on goethite 
-        Goe_tri      Goe_triO-0.5      # =Fe3O site on goethite
-        Hfocd_uni    Hfocd_uniOH-0.5   # =FeO site on HFO
-        Hfocd_tri    Hfocd_triO-0.5    # =Fe3O site on HFO
-SURFACE_SPECIES
-#
-# Goethite
-#
-        Goe_triO-0.5  = Goe_triO-0.5
-             -cd_music  0 0 0 0 0
-             log_k 0
-        Goe_triO-0.5 + H+ = Goe_triOH+0.5
-             -cd_music  1 0 0 0 0
-             log_k    9.20
-        Goe_uniOH-0.5 = Goe_uniOH-0.5
-             -cd_music  0 0 0 0 0
-             log_k 0
-        Goe_uniOH-0.5 + H+ = Goe_uniOH2+0.5
-             -cd_music  1 0 0 0 0
-             log_k    9.20
-# Na+
-        Goe_triO-0.5 + Na+ = Goe_triONa+0.5
-             -cd_music  0 1 0 0 0
-             log_k    -0.60
-        Goe_uniOH-0.5 + Na+ = Goe_uniOHNa+0.5
-             -cd_music  0 1 0 0 0
-             log_k    -0.60
-# K+
-        Goe_triO-0.5 + K+ = Goe_triOK+0.5
-             -cd_music  0 1 0 0 0
-             log_k    -1.71
-        Goe_uniOH-0.5 + K+ = Goe_uniOHK+0.5
-             -cd_music  0 1 0 0 0
-             log_k    -1.71
-# Cl-
-        Goe_uniOH-0.5 + H+ + Cl- = Goe_uniOH2Cl-0.5
-             -cd_music  1 -1 0 0 0
-             log_k    8.76
-        Goe_triO-0.5 + H+ + Cl- = Goe_triOHCl-0.5
-             -cd_music  1 -1 0 0 0
-             log_k    8.76
-# NO3-
-        Goe_triO-0.5 + H+ + NO3- = Goe_triOHNO3-0.5
-             -cd_music  1 -1 0 0 0
-             log_k    8.52
-        Goe_uniOH-0.5 + H+ + NO3- = Goe_uniOH2NO3-0.5
-             log_k    8.52
-             -cd_music  1 -1 0 0 0
-# Ca+2
-        Goe_triO-0.5 + Ca+2 = Goe_triOCa+1.5
-             log_k      3.00
-             -cd_music  0.0  2.0  0 0 0
-        Goe_uniOH-0.5 + Ca+2 = Goe_uniOHCa+1.5
-             log_k      3.00
-             -cd_music  0.0  2.0  0 0 0
-        Goe_uniOH-0.5 + Ca+2 = Goe_uniOHCa+1.5
-             log_k      3.65
-             -cd_music  0.32  1.68  0 0 0
-        Goe_uniOH-0.5 + Ca+2 + H2O = Goe_uniOHCaOH+0.5 + H+
-             log_k      -9.25
-             -cd_music  0.32  0.68  0 0 0
-# Mg+2
-        2Goe_uniOH-0.5 + Mg+2 = (Goe_uniOH)2Mg+
-             log_k      4.90
-             -cd_music  0.71  1.29  0 0 0
-        2Goe_uniOH-0.5 + Mg+2 + H2O = (Goe_uniOH)2MgOH + H+
-             log_k      -6.47
-             -cd_music  0.71  0.29  0 0 0
-# CO3-2
-        2Goe_uniOH-0.5 + 2H+ + CO3-2 = (Goe_uniO)2CO- + 2H2O
-             log_k      22.33
-             -cd_music  0.68  -0.68  0 0 0
-# PO4-3
-        Goe_uniOH-0.5 + 2H+ + PO4-3 = Goe_uniOPO2OH-1.5 + H2O
-             log_k      27.65
-             -cd_music  0.28 -1.28 0 0 0
-        2Goe_uniOH-0.5 + 2H+ + PO4-3 = (Goe_uniO)2PO2-2 + 2H2O
-             log_k      29.77
-             -cd_music  0.46  -1.46  0 0 0
-# H3AsO3
-        Goe_uniOH-0.5 + H3AsO3 = Goe_uniOAs(OH)2-0.5 + H2O
-             log_k     4.33	# Stachowicz et al 2006
-             -cd_music  0.16  -0.16 0 0 0
-        2Goe_uniOH-0.5 + H3AsO3 = (Goe_uniO)2AsOH- + 2H2O
-             log_k     6.99	# Stachowicz et al 2006
-             -cd_music  0.34 -0.34 0 0 0
-# AsO4-3
-        Goe_uniOH-0.5 + 2H+ + AsO4-3 = Goe_uniOAsO2OH-1.5 + H2O
-             log_k     25.88
-             -cd_music  0.30 -1.30 0 0 0
-        2Goe_uniOH-0.5 + 2H+ + AsO4-3 = (Goe_uniO)2AsO2-2 + 2H2O
-             log_k     29.41
-             -cd_music  0.47  -1.47  0 0 0
-        2Goe_uniOH-0.5 + 3H+ + AsO4-3 = (Goe_uniO)2AsOOH- + 2H2O
-             log_k     33.72
-             -cd_music  0.58 -0.58 0 0 0
-# H3BO3
-        Goe_uniOH-0.5 + H3BO3 = Goe_uniOBH2O2-0.5 + H2O
-             log_k     1.99
-             -cd_music  0.16 -0.16 0 0 0
-	 Goe_uniOH-0.5 + H3BO3 = Goe_uniOH3BO3-1.5 + H+
-             log_k     -8.31
-             -cd_music  0.16 -0.16 0 0 0
-# CrO4-2
-        Goe_uniOH-0.5 + H+ + CrO4-2 = Goe_uniOCrO3-1.5 + H2O   
-             log_k    12.45          
-             -cd_music  0.5  -1.5 0 0 0   
-# MoO4-2
-        Goe_uniOH-0.5 + 2H+ + MoO4-2 + H2O = Goe_uniOMo(OH)5-0.5
-             log_k     18.25
-             -cd_music  0.5  -0.5 0 0 0  # RH99
-        Goe_uniOH-0.5 + H+ + MoO4-2 = Goe_uniOMoO3-1.5 + H2O
-             log_k     12.28
-             -cd_music  0.5  -1.5 0 0 0  # RH99
-# SO4-2
-        Goe_uniOH-0.5 + H+ + SO4-2 = Goe_uniSO4-1.5 + H2O
-             log_k     9.21
-             -cd_music  0.65 -1.65 0 0 0  # RH99
-        2Goe_uniOH-0.5 + 2H+ +SO4-2 = Goe_uni2SO4- + 2H2O
-             log_k     19.01
-             -cd_music  1.5 -0.5  0 0 0
-        Goe_uniOH-0.5 + 2H+ + SO4-2 = Goe_uniSO4H-0.5 + H2O
-             log_k     3.97
-             -cd_music  1.5 -0.5 0 0 0  # RH99
-        2Goe_uniOH-0.5 + 3H+ +SO4-2 = Goe_uni2SO4H + 2H2O
-             log_k     19.00
-             -cd_music  1  0  0 0 0
-# Sb(OH)3
-        Goe_uniOH-0.5 + Sb(OH)3 = Goe_uniOSb(OH)2-0.5 + H2O   
-             log_k     15.55         
-             -cd_music  0.16  -0.16 0 0 0  
-        2Goe_uniOH-0.5 + Sb(OH)3 = Goe_uni2O2Sb(OH)- + 2H2O   
-             log_k     25.22           
-             -cd_music  0.34 -0.34 0 0 0
-# Sb(OH)6-
-        Goe_uniOH-0.5 + Sb(OH)6- = Goe_uniOSb(OH)5-1.5 + H2O   
-             log_k     6.66         
-             -cd_music  0.84  -1.83 0 0 0  
-        2Goe_uniOH-0.5 + Sb(OH)6- = Goe_uni2O2Sb(OH)4-2 + 2H2O  
-             log_k     -7.80           
-             -cd_music  1.67 -2.66 0 0 0
-# HSeO3-
-        2Goe_uniOH-0.5 + H+ + HSeO3- = Goe_uni2SeO3- + 2H2O 
-             log_k     4.33         
-             -cd_music  0.72 -0.72 0 0 0 
-        2Goe_uniOH-0.5 + 2H+ + HSeO3- = Goe_uni2HSeO3 + 2H2O   
-             log_k     9.46           
-             -cd_music  1.03 -0.03 0 0 0
-        Goe_uniOH-0.5 + H+ + HSeO3- = Goe_uniSeO3H-0.5 + H2O    
-             log_k     6.85           
-            -cd_music  0.43 -0.43 0 0 0
-        Goe_uniOH-0.5 + HSeO3- = Goe_uniSeO3-1.5 + H2O    
-             log_k     2.29           
-             -cd_music  0.20 -1.20 0 0 0
-# SeO4-2
-        Goe_uniOH-0.5 + H+ + SeO4-2 = Goe_uniSeO4-1.5 + H2O         
-             log_k     10.48         
-             -cd_music  0.50 -1.50 0 0 0 
-        2Goe_uniOH-0.5 + SeO4-2 + 2H+ = Goe_uni2SeO4- + 2H2O
-             log_k     -5.84           
-             -cd_music  1. -1.  0 0 0
-        Goe_uniOH-0.5 + 2H+ + SeO4-2 = Goe_uniOH2SeO4H-0.5          
-             log_k     -2.19         
-             -cd_music  0.50 -0.50 0 0 0  
-#
-# HFO
-#
-        Hfocd_triO-0.5  = Hfocd_triO-0.5
-             -cd_music  0 0 0 0 0
-             log_k 0
-        Hfocd_triO-0.5 + H+ = Hfocd_triOH+0.5
-             -cd_music  1 0 0 0 0
-             log_k    9.20
-        Hfocd_uniOH-0.5 = Hfocd_uniOH-0.5
-             -cd_music  0 0 0 0 0
-             log_k 0
-        Hfocd_uniOH-0.5 + H+ = Hfocd_uniOH2+0.5
-             -cd_music  1 0 0 0 0
-             log_k    9.20
-# Na+
-        Hfocd_triO-0.5 + Na+ = Hfocd_triONa+0.5
-             -cd_music  0 1 0 0 0
-             log_k    -0.60
-        Hfocd_uniOH-0.5 + Na+ = Hfocd_uniOHNa+0.5
-             -cd_music  0 1 0 0 0
-             log_k    -0.60
-# K+
-        Hfocd_triO-0.5 + K+ = Hfocd_triOK+0.5
-             -cd_music  0 1 0 0 0
-             log_k    -1.71
-        Hfocd_uniOH-0.5 + K+ = Hfocd_uniOHK+0.5
-             -cd_music  0 1 0 0 0
-             log_k    1.71
-# Cl-
-        Hfocd_triO-0.5 + H+ + Cl- = Hfocd_triOHCl-0.5
-             -cd_music  1 -1 0 0 0
-             log_k    8.76
-        Hfocd_uniOH-0.5 + H+ + Cl- = Hfocd_uniOH2Cl-0.5
-            -cd_music  1 -1 0 0 0
-            log_k    8.76
-# NO3-
-        Hfocd_triO-0.5 + H+ + NO3- = Hfocd_triOHNO3-0.5
-             -cd_music  1 -1 0 0 0
-             log_k    8.52
-        Hfocd_uniOH-0.5 + H+ + NO3- = Hfocd_uniOH2NO3-0.5
-             -cd_music  1 -1 0 0 0
-             log_k    8.52
-# Ca+2
-        Hfocd_triO-0.5 + Ca+2 = Hfocd_triOCa+1.5
-             log_k      3.00
-             -cd_music  0.0  2.0  0 0 0
-        Hfocd_uniOH-0.5 + Ca+2 = Hfocd_uniOHCa+1.5
-             log_k      3.00
-             -cd_music  0.0  2.0  0 0 0
-        Hfocd_uniOH-0.5 + Ca+2 = Hfocd_uniOHCa+1.5
-             log_k      3.65
-             -cd_music  0.32  1.68  0 0 0
-        Hfocd_uniOH-0.5 + Ca+2 + H2O = Hfocd_uniOHCaOH+0.5 + H+
-             log_k      -9.25
-             -cd_music  0.32  1.68  0 0 0
-# Mg+2
-        2Hfocd_uniOH-0.5 + Mg+2 = (Hfocd_uniOH)2Mg+
-             log_k      4.90
-             -cd_music  0.71  1.29  0 0 0
-        2Hfocd_uniOH-0.5 + Mg+2 + H2O = (Hfocd_uniOH)2MgOH + H+
-             log_k      -6.47
-             -cd_music  0.71  1.29  0 0 0
-# CO3-2
-        2Hfocd_uniOH-0.5 + 2H+ + CO3-2 = (Hfocd_uniO)2CO- + 2H2O
-             log_k     22.33
-             -cd_music  0.68  -0.68  0 0 0
-# H3AsO3
-        Hfocd_uniOH-0.5 + H3AsO3 = Hfocd_uniOAs(OH)2-0.5 + H2O
-              log_k     5.31
-             -cd_music  0.16  -0.16 0 0 0
-
-        2Hfocd_uniOH-0.5 + H3AsO3 = (Hfocd_uniO)2AsOH- + 2H2O
-              log_k     5.89
-             -cd_music  0.34 -0.34 0 0 0
-# AsO4-3
-        Hfocd_uniOH-0.5 + 2H+ + AsO4-3 = Hfocd_uniOAsO2OH-1.5 + H2O
-             log_k     25.83
-             -cd_music  0.30 -1.30 0 0 0
-        2Hfocd_uniOH-0.5 + 2H+ + AsO4-3 = (Hfocd_uniO)2AsO2-2 + 2H2O
-             log_k     28.11
-             -cd_music  0.47  -1.47  0 0 0
-        2Hfocd_uniOH-0.5 + 3H+ + AsO4-3 = (Hfocd_uniO)2AsOOH- + 2H2O
-             log_k     33.41
-             -cd_music  0.58 -0.58 0 0 0
-# H3BO3
-        Hfocd_uniOH-0.5 + H3BO3 = Hfocd_uniOBH2O2-0.5 + H2O
-             log_k     1.92
-             -cd_music  0.16 -0.16 0 0 0
-        Hfocd_uniOH-0.5 + H3BO3 = Hfocd_uniOH3BO3-1.5 + H+
-             log_k     -8.10
-             -cd_music  0.16 -0.16 0 0 0
-# CrO4-2
-        Hfocd_uniOH-0.5 + H+ + CrO4-2 = Hfocd_uniOCrO3-1.5 + H2O   
-             log_k   11.11        
-             -cd_music  0.5  -1.5 0 0 0  
-# MoO4-2
-        Hfocd_uniOH-0.5 + 2H+ + MoO4-2 + H2O = Hfocd_uniOMo(OH)5-0.5
-             log_k     14.94
-             -cd_music  0.5  -0.5 0 0 0  # RH99
-        Hfocd_uniOH-0.5 + H+ + MoO4-2 = Hfocd_uniOMoO3-1.5 + H2O
-             log_k     11.38
-             -cd_music  0.5  -1.5 0 0 0  # RH99
-# SO4-2
-        Hfocd_uniOH-0.5 + H+ + SO4-2 = Hfocd_uniSO4-1.5 + H2O
-             log_k     2.77
-             -cd_music  0.65 -1.65 0 0 0  # RH99
-        2Hfocd_uniOH-0.5 + 2H+ +SO4-2 = Hfocd_uni2SO4- + 2H2O
-             log_k     0.20
-             -cd_music  1.5 -0.5  0 0 0
-        Hfocd_uniOH-0.5 + 2H+ + SO4-2 = Hfocd_uniSO4H-0.5 + H2O
-             log_k     4.12
-             -cd_music  1.5 -0.5 0 0 0  # RH99  
-        2Hfocd_uniOH-0.5 + 3H+ +SO4-2 = Hfocd_uni2SO4H + 2H2O
-             log_k     17.68
-             -cd_music  1  0  0 0 0
-# Sb(OH)6-
-        Hfocd_uniOH-0.5 + Sb(OH)6- = Hfocd_uniOSb(OH)5-1.5 + H2O   
-             log_k     9.75         
-             -cd_music  0.84  -1.83 0 0 0  
-        2Hfocd_uniOH-0.5 + Sb(OH)6- = Hfocd_uni2O2Sb(OH)4-2 + 2H2O  
-             log_k     -0.21           
-             -cd_music  1.67 -2.66 0 0 0
-# HSeO3-
-        2Hfocd_uniOH-0.5 + H+ + HSeO3- = Hfocd_uni2SeO3- + 2H2O   
-             log_k     9.61         
-             -cd_music  0.72 -0.72 0 0 0 
-        2Hfocd_uniOH-0.5 + 2H+ + HSeO3- = Hfocd_uni2HSeO3 + 2H2O   
-             log_k     15.15           
-             -cd_music  1.03 -0.03 0 0 0
-        Hfocd_uniOH-0.5 + H+ + HSeO3- = Hfocd_uniSeO3H-0.5 + H2O    
-             log_k     5.00           
-             -cd_music  0.43 -0.43 0 0 0
-        Hfocd_uniOH-0.5 + HSeO3- = Hfocd_uniSeO3-1.5 + H2O    
-             log_k     5.00           
-             -cd_music  0.20 -1.20 0 0 0
-# SeO4-2
-        Hfocd_uniOH-0.5 + H+ + SeO4-2 = Hfocd_uniSeO4-1.5 + H2O         
-             log_k     11.57         
-             -cd_music  0.50 -1.50 0 0 0 
-        2Hfocd_uniOH-0.5 + SeO4-2 + 2H+ = Hfocd_uni2SeO4- + 2H2O
-             log_k     4.04           
-             -cd_music  1. -1.  0 0 0
-        Hfocd_uniOH-0.5 + 2H+ + SeO4-2 = Hfocd_uniOH2SeO4H-0.5          
-             log_k     3.76         
-             -cd_music  0.50 -0.50 0 0 0  
-# VO2+
-        2Hfocd_uniOH-0.5 + VO2+ = Hfocd_uni2O2VO + H2O   
-             log_k     18.15           
-             -cd_music  1.50 -0.50  0 0 0
-END
-
-
+#  $Id: minteq.v4.dat 794 2006-02-27 21:06:22Z dlpark $
+#  expanded with CD-MUSIC parameters for sorption of oxyanions on goethite and HFO 1/14/2009 dv
+#  
+SOLUTION_MASTER_SPECIES
+Alkalinity	CO3-2		2.0     HCO3    61.0173
+E		e-		0	0	0
+O		H2O		0	O	16.00
+O(-2)		H2O		0	O
+O(0)		O2		0	O
+Ag		Ag+		0.0	Ag	107.868
+Al		Al+3		0.0	Al	26.9815
+As		H3AsO4		-1.0	As	74.9216
+As(3)		H3AsO3		0.0	As
+As(5)		H3AsO4		-1.0	As
+B		H3BO3		0.0	B	10.81
+Ba		Ba+2		0.0	Ba	137.33
+Be		Be+2		0.0	Be	9.0122
+Br		Br-		0.0	Br	79.904
+C		CO3-2		2.0	CO3	12.0111
+C(4)		CO3-2		2.0	CO3	12.0111
+Cyanide		Cyanide-	1.0	Cyanide	26.0177
+Dom_a		Dom_a		0.0	C	12.0111
+Dom_b		Dom_b		0.0	C	12.0111
+Dom_c		Dom_c		0.0	C	12.0111
+Ca		Ca+2		0.0	Ca	40.078
+Cd		Cd+2		0.0	Cd	112.41
+Cl		Cl-		0.0	Cl	35.453
+Co		Co+3		-1.0	Co	58.9332
+Co(2)		Co+2		0.0	Co
+Co(3)		Co+3		-1.0	Co
+Cr		CrO4-2		1.0	Cr	51.996
+Cr(2)		Cr+2		0.0	Cr
+Cr(3)		Cr(OH)2+	0.0	Cr
+Cr(6)		CrO4-2		1.0	Cr
+Cu		Cu+2		0.0	Cu	63.546
+Cu(1)		Cu+		0.0	Cu
+Cu(2)		Cu+2		0.0	Cu
+F		F-		0.0	F	18.9984
+Fe		Fe+3		-2.0	Fe	55.847
+Fe(2)		Fe+2		0.0	Fe
+Fe(3)		Fe+3		-2.0	Fe
+H		H+		-1.0	H	1.0079
+H(0)		H2		0	H
+H(1)		H+		-1.0	H
+Hg		Hg(OH)2		0.0	Hg	200.59
+Hg(0)           Hg		0.0	Hg
+Hg(1)		Hg2+2		0.0	Hg
+Hg(2)		Hg(OH)2		0.0	Hg
+I		I-		0.0	I	126.904
+K		K+		0.0	K	39.0983
+Li		Li+		0.0	Li	6.941
+Mg		Mg+2		0.0	Mg	24.305
+Mn		Mn+3		0.0	Mn	54.938
+Mn(2)		Mn+2		0.0	Mn
+Mn(3)		Mn+3		0.0	Mn
+Mn(6)		MnO4-2		0.0	Mn
+Mn(7)		MnO4-		0.0	Mn
+Mo		MoO4-2		0.0	Mo	95.94
+N		NO3-		0.0	N	14.0067
+N(-3)		NH4+		0.0	N
+N(3)		NO2-		0.0	N
+N(5)		NO3-		0.0	N
+Na		Na+		0.0	Na	22.9898
+Ni		Ni+2		0.0	Ni	58.69
+P		PO4-3		2.0	P	30.9738
+Pb		Pb+2		0.0	Pb	207.2
+S		SO4-2		0.0	SO4	32.066
+S(-2)		HS-		1.0	S
+#S(0)		S		0.0	S
+S(6)		SO4-2		0.0	SO4
+Sb		Sb(OH)6-	0.0	Sb	121.75
+Sb(3)		Sb(OH)3		0.0	Sb
+Sb(5)		Sb(OH)6-	0.0	Sb
+Se		SeO4-2		0.0	Se	78.96
+Se(-2)		HSe-		0.0	Se
+Se(4)		HSeO3-		0.0	Se
+Se(6)		SeO4-2		0.0	Se
+Si		H4SiO4		0.0	SiO2	28.0843
+Sn		Sn(OH)6-2	0.0	Sn	118.71
+Sn(2)		Sn(OH)2		0.0	Sn
+Sn(4)		Sn(OH)6-2	0.0	Sn
+Sr		Sr+2		0.0	Sr	87.62
+Tl		Tl(OH)3		0.0	Tl	204.383
+Tl(1)		Tl+		0.0	Tl
+Tl(3)		Tl(OH)3		0.0	Tl
+U		UO2+2		0.0	U	238.029
+U(3)		U+3		0.0	U
+U(4)		U+4		-4.0	U
+U(5)		UO2+		0.0	U
+U(6)		UO2+2		0.0	U
+V		VO2+		-2.0	V	50.94
+V(2)		V+2		0.0	V
+V(3)		V+3		-3.0	V
+V(4)		VO+2		0.0	V
+V(5)		VO2+		-2.0	V
+Zn		Zn+2		0.0	Zn	65.39
+Benzoate	Benzoate-	0.0	121.116	121.116
+Phenylacetate	Phenylacetate-	0.0	135.142	135.142
+Isophthalate	Isophthalate-2	0.0	164.117	164.117
+Diethylamine	Diethylamine	1.0	73.138	73.138
+Butylamine	Butylamine	1.0	73.138	73.138
+Methylamine	Methylamine	1.0	31.057	31.057
+Dimethylamine	Dimethylamine	1.0	45.084	45.084
+Hexylamine	Hexylamine	1.0	101.192	101.192
+Ethylenediamine	Ethylenediamine	2.0	60.099	60.099
+Propylamine	Propylamine	1.0	59.111	59.111
+Isopropylamine	Isopropylamine	1.0	59.111	59.111
+Trimethylamine	Trimethylamine	1.0	59.111	59.111
+Citrate		Citrate-3	2.0	189.102	189.102
+Nta		Nta-3		1.0	188.117	188.117
+Edta		Edta-4		2.0	288.214	288.214
+Propionate	Propionate-	1.0	73.072	73.072
+Butyrate	Butyrate-	1.0	87.098	87.098
+Isobutyrate	Isobutyrate-	1.0	87.098	87.098
+Two_picoline	Two_picoline	1.0	93.128	93.128
+Three_picoline	Three_picoline	1.0	93.128	93.128
+Four_picoline	Four_picoline	1.0	93.128	93.128
+Formate		Formate-	0.0	45.018	45.018
+Isovalerate	Isovalerate-	1.0	101.125	101.125
+Valerate	Valerate-	1.0	101.125	101.125
+Acetate		Acetate-	1.0	59.045	59.045
+Tartarate	Tartarate-2	0.0	148.072	148.072
+Glycine		Glycine-	1.0	74.059	74.059
+Salicylate	Salicylate-2	1.0	136.107	136.107
+Glutamate	Glutamate-2	1.0	145.115	145.115
+Phthalate	Phthalate-2	1.0	164.117	164.117
+SOLUTION_SPECIES
+e- = e-
+	log_k 0
+H2O = H2O
+	log_k 0
+Ag+ = Ag+
+	log_k 0
+Al+3 = Al+3
+	log_k 0
+H3AsO4 = H3AsO4
+	log_k 0
+H3BO3 = H3BO3
+	log_k 0
+Ba+2 = Ba+2
+	log_k 0
+Be+2 = Be+2
+	log_k 0
+Br- = Br-
+	log_k 0
+CO3-2 = CO3-2
+	log_k 0
+Cyanide- = Cyanide- 
+	log_k 0
+Dom_a = Dom_a
+	log_k 0
+Dom_b = Dom_b
+	log_k 0
+Dom_c = Dom_c
+	log_k 0
+Ca+2 = Ca+2
+	log_k 0
+Cd+2 = Cd+2
+	log_k 0
+Cl- = Cl-
+	log_k 0
+Co+3 = Co+3
+	log_k 0
+CrO4-2 = CrO4-2
+	log_k 0
+Cu+2 = Cu+2
+	log_k 0
+F- = F-
+	log_k 0
+Fe+3 = Fe+3
+	log_k 0
+H+ = H+
+	log_k 0
+Hg(OH)2 = Hg(OH)2
+	log_k 0
+I- = I-
+	log_k 0
+K+ = K+
+	log_k 0
+Li+ = Li+
+	log_k 0
+Mg+2 = Mg+2
+	log_k 0
+Mn+3 = Mn+3
+	log_k 0
+MoO4-2 = MoO4-2
+	log_k 0
+NO3- = NO3-
+	log_k 0
+Na+ = Na+
+	log_k 0
+Ni+2 = Ni+2
+	log_k 0
+PO4-3 = PO4-3
+	log_k 0
+Pb+2 = Pb+2
+	log_k 0
+SO4-2 = SO4-2
+	log_k 0
+Sb(OH)6- = Sb(OH)6-
+	log_k 0
+SeO4-2 = SeO4-2
+	log_k 0
+H4SiO4 = H4SiO4
+	log_k 0
+Sn(OH)6-2 = Sn(OH)6-2
+	log_k 0
+Sr+2 = Sr+2
+	log_k 0
+Tl(OH)3 = Tl(OH)3
+	log_k 0
+UO2+2 = UO2+2
+	log_k 0
+VO2+ = VO2+
+	log_k 0
+Benzoate- = Benzoate-
+	log_k 0
+Phenylacetate- = Phenylacetate-
+	log_k 0
+Isophthalate-2 = Isophthalate-2
+	log_k 0
+Zn+2 = Zn+2
+	log_k 0
+Diethylamine = Diethylamine
+	log_k 0
+Butylamine = Butylamine
+	log_k 0
+Methylamine = Methylamine
+	log_k 0
+Dimethylamine = Dimethylamine
+	log_k 0
+Hexylamine = Hexylamine
+	log_k 0
+Ethylenediamine = Ethylenediamine
+	log_k 0
+Propylamine = Propylamine
+	log_k 0
+Isopropylamine = Isopropylamine
+	log_k 0
+Trimethylamine = Trimethylamine
+	log_k 0
+Citrate-3 = Citrate-3
+	log_k 0
+Nta-3 = Nta-3
+	log_k 0
+Edta-4 = Edta-4
+	log_k 0
+Propionate- = Propionate-
+	log_k 0
+Butyrate- = Butyrate-
+	log_k 0
+Isobutyrate- = Isobutyrate-
+	log_k 0
+Two_picoline = Two_picoline
+	log_k 0
+Three_picoline = Three_picoline
+	log_k 0
+Four_picoline = Four_picoline
+	log_k 0
+Formate- = Formate-
+	log_k 0
+Isovalerate- = Isovalerate-
+	log_k 0
+Valerate- = Valerate-
+	log_k 0
+Acetate- = Acetate-
+	log_k 0
+Tartarate-2 = Tartarate-2
+	log_k 0
+Glycine- = Glycine-
+	log_k 0
+Salicylate-2 = Salicylate-2
+	log_k 0
+Glutamate-2 = Glutamate-2
+	log_k 0
+Phthalate-2 = Phthalate-2
+	log_k 0
+SOLUTION_SPECIES
+Fe+3 + e- = Fe+2
+	log_k	13.032
+	delta_h	-42.7	kJ
+	-gamma	0	0
+		#                  Id:	2802810
+		#        log K source:	Bard85                        
+		#      Delta H source:	Bard85                        
+		#T and ionic strength:	          
+H3AsO4 + 2e- + 2H+ = H3AsO3 + H2O
+	log_k	18.898
+	delta_h	-125.6	kJ
+	-gamma	0	0
+		#                  Id:	600610
+		#        log K source:	Bard85                        
+		#      Delta H source:	MTQ3.11                       
+		#T and ionic strength:	          
+Sb(OH)6- + 2e- + 3H+ = Sb(OH)3 + 3H2O
+	log_k	24.31
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	7407410
+		#        log K source:	Bard85                        
+		#      Delta H source:	MTQ3.11                       
+		#T and ionic strength:	          
+UO2+2 + 3e- + 4H+ = U+3 + 2H2O
+	log_k	0.42
+	delta_h	-42	kJ
+	-gamma	0	0
+		#                  Id:	8908930
+		#        log K source:	MTQ3.11                       
+		#      Delta H source:	MTQ3.11                       
+		#T and ionic strength:	          
+UO2+2 + 2e- + 4H+ = U+4 + 2H2O
+	log_k	9.216
+	delta_h	-144.1	kJ
+	-gamma	0	0
+		#                  Id:	8918930
+		#        log K source:	MTQ3.11                       
+		#      Delta H source:	MTQ3.11                       
+		#T and ionic strength:	          
+UO2+2 + e- = UO2+
+	log_k	2.785
+	delta_h	-13.8	kJ
+	-gamma	0	0
+		#                  Id:	8928930
+		#        log K source:	MTQ3.11                       
+		#      Delta H source:	MTQ3.11                       
+		#T and ionic strength:	          
+e- + Mn+3 = Mn+2
+	log_k	25.35
+	delta_h	-107.8	kJ
+	-gamma	0	0
+		#                  Id:	4704710
+		#        log K source:	Bard85                        
+		#      Delta H source:	MTQ3.11                       
+		#T and ionic strength:	          
+Co+3 + e- = Co+2
+	log_k	32.4
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	2002010
+		#        log K source:	Bard85                        
+		#      Delta H source:	MTQ3.11                       
+		#T and ionic strength:	          
+Cu+2 + e- = Cu+
+	log_k	2.69
+	delta_h	6.9	kJ
+	-gamma	0	0
+		#                  Id:	2302310
+		#        log K source:	Bard85                        
+		#      Delta H source:	MTQ3.11                       
+		#T and ionic strength:	          
+V+3 + e- = V+2
+	log_k	-4.31
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	9009010
+		#        log K source:	Bard85                        
+		#      Delta H source:	MTQ3.11                       
+		#T and ionic strength:	          
+VO+2 + e- + 2H+ = V+3 + H2O
+	log_k	5.696
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	9019020
+		#        log K source:	Bard85                        
+		#      Delta H source:	MTQ3.11                       
+		#T and ionic strength:	          
+VO2+ + e- + 2H+ = VO+2 + H2O
+	log_k	16.903
+	delta_h	-122.7	kJ
+	-gamma	0	0
+		#                  Id:	9029030
+		#        log K source:	Bard85                        
+		#      Delta H source:	MTQ3.11                       
+		#T and ionic strength:	          
+SO4-2 + 9H+ + 8e- = HS- + 4H2O
+	log_k	33.66
+	delta_h	-60.14	kJ
+	-gamma	0	0
+		#                  Id:	7307320
+		#        log K source:	MTQ3.11                       
+		#      Delta H source:	MTQ3.11                       
+		#T and ionic strength:	          
+Sn(OH)6-2 + 2e- + 4H+ = Sn(OH)2 + 4H2O
+	log_k	19.2
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	7907910
+		#        log K source:	Bard85                        
+		#      Delta H source:	MTQ3.11                       
+		#T and ionic strength:	          
+Tl(OH)3 + 2e- + 3H+ = Tl+ + 3H2O
+	log_k	45.55
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	8708710
+		#        log K source:	Bard85                        
+		#      Delta H source:	MTQ3.11                       
+		#T and ionic strength:	          
+HSeO3- + 6e- + 6H+ = HSe- + 3H2O
+	log_k	44.86
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	7607610
+		#        log K source:	Bard85                        
+		#      Delta H source:	MTQ3.11                       
+		#T and ionic strength:	          
+SeO4-2 + 2e- + 3H+ = HSeO3- + H2O
+	log_k	36.308
+	delta_h	-201.2	kJ
+	-gamma	0	0
+		#                  Id:	7617620
+		#        log K source:	Bard85                        
+		#      Delta H source:	MTQ3.11                       
+		#T and ionic strength:	          
+0.5Hg2+2 + e- = Hg
+	log_k	6.5667
+	delta_h	-45.735	kJ
+	-gamma	0	0
+		#                  Id:	3600000
+		#        log K source:	NIST2.1.1                     
+		#      Delta H source:	NIST2.1.1                     
+		#T and ionic strength:	          
+
+2Hg(OH)2 + 4H+ + 2e- = Hg2+2 + 4H2O
+	log_k	43.185
+	delta_h	-63.59	kJ
+	-gamma	0	0
+		#                  Id:	3603610
+		#        log K source:	Bard85                        
+		#      Delta H source:	MTQ3.11                       
+		#T and ionic strength:	          
+Cr(OH)2+ + 2H+ + e- = Cr+2 + 2H2O
+	log_k	2.947
+	delta_h	6.36	kJ
+	-gamma	0	0
+		#                  Id:	2102110
+		#        log K source:	MTQ3.11                       
+		#      Delta H source:	MTQ3.11                       
+		#T and ionic strength:	          
+CrO4-2 + 6H+ + 3e- = Cr(OH)2+ + 2H2O
+	log_k	67.376
+	delta_h	-103	kJ
+	-gamma	0	0
+		#                  Id:	2112120
+		#        log K source:	MTQ3.11                       
+		#      Delta H source:	MTQ3.11                       
+		#T and ionic strength:	          
+
+2H2O =  O2 + 4H+ + 4e-  
+#   Adjusted for equation to aqueous species	
+ 	log_k      -85.9951
+        -analytic   38.0229    7.99407E-03   -2.7655e+004  -1.4506e+001  199838.45
+
+2 H+ + 2 e- = H2
+        log_k           -3.15
+        delta_h -1.759 kcal
+
+NO3- + 2 H+ + 2 e- = NO2- + H2O
+        log_k           28.570
+        delta_h -43.760 kcal
+        -gamma    3.0000    0.0000
+
+NO3- + 10 H+ + 8 e- = NH4+ + 3 H2O
+        log_k           119.077
+        delta_h -187.055        kcal
+        -gamma    2.5000    0.0000
+
+Mn+2 + 4H2O = MnO4- + 8H+ + 5e-
+	log_k	-127.794
+	delta_h	822.67	kJ
+	-gamma	3	0
+		#                  Id:	4700020
+		#        log K source:	NIST2.1.1                     
+		#      Delta H source:	NIST2.1.1                     
+		#T and ionic strength:	          
+Mn+2 + 4H2O = MnO4-2 + 8H+ + 4e-
+	log_k	-118.422
+	delta_h	711.07	kJ
+	-gamma	5	0
+		#                  Id:	4700021
+		#        log K source:	NIST2.1.1                     
+		#      Delta H source:	NIST2.1.1                     
+		#T and ionic strength:	          
+HS- = S-2 + H+
+	log_k	-17.3
+	delta_h	49.4	kJ
+	-gamma	5	0
+		#                  Id:	3307301
+		#        log K source:	LMa1987                       
+		#      Delta H source:	NIST2.1.1                     
+		#T and ionic strength:	 0.00 25.0
+HSe- = Se-2 + H+
+	log_k	-15
+	delta_h	48.116	kJ
+	-gamma	0	0
+		#                  Id:	3307601
+		#        log K source:	SCD3.02 (1968 DKa)            
+		#      Delta H source:	MTQ3.11                       
+		#T and ionic strength:	 0.00 25.0
+Tl(OH)3 + 3H+ = Tl+3 + 3H2O
+	log_k	3.291
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	8713300
+		#        log K source:	NIST46.3                      
+		#      Delta H source:	MTQ3.11                       
+		#T and ionic strength:	 0.00 25.0
+0.5Hg2+2 + e- = Hg
+	log_k	6.5667
+	delta_h	-45.735	kJ
+	-gamma	0	0
+		#                  Id:	3600000
+		#        log K source:	NIST2.1.1                     
+		#      Delta H source:	NIST2.1.1                     
+		#T and ionic strength:	          
+Hg(OH)2 + 2H+ = Hg+2 + 2H2O
+	log_k	6.194
+	delta_h	-39.72	kJ
+	-gamma	0	0
+		#                  Id:	3613300
+		#        log K source:	NIST46.3                      
+		#      Delta H source:	NIST46.3                      
+		#T and ionic strength:	 0.00 25.0
+Cr(OH)2+ + 2H+ = Cr+3 + 2H2O
+	log_k	9.5688
+	delta_h	-129.62	kJ
+	-gamma	0	0
+		#                  Id:	2113300
+		#        log K source:	NIST46.3                      
+		#      Delta H source:	NIST46.3                      
+		#T and ionic strength:	 0.10 20.0
+H2O = OH- + H+
+	log_k	-13.997
+	delta_h	55.81	kJ
+	-gamma	3.5	0
+		#                  Id:	3300020
+		#        log K source:	NIST46.4                      
+		#      Delta H source:	NIST46.4                      
+		#T and ionic strength:	 0.00 25.0
+Sn(OH)2 + 2H+ = Sn+2 + 2H2O
+	log_k	7.094
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	7903301
+		#        log K source:	NIST46.4                      
+		#      Delta H source:	MTQ3.11                       
+		#T and ionic strength:	 0.00 25.0
+Sn(OH)2 + H+ = SnOH+ + H2O
+	log_k	3.697
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	7903302
+		#        log K source:	NIST46.4                      
+		#      Delta H source:	MTQ3.11                       
+		#T and ionic strength:	 0.00 25.0
+Sn(OH)2 + H2O = Sn(OH)3- + H+
+	log_k	-9.497
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	7903303
+		#        log K source:	NIST46.4                      
+		#      Delta H source:	MTQ3.11                       
+		#T and ionic strength:	 0.00 25.0
+2Sn(OH)2 + 2H+ = Sn2(OH)2+2 + 2H2O
+	log_k	9.394
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	7903304
+		#        log K source:	NIST46.4                      
+		#      Delta H source:	MTQ3.11                       
+		#T and ionic strength:	 0.00 25.0
+3Sn(OH)2 + 2H+ = Sn3(OH)4+2 + 2H2O
+	log_k	14.394
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	7903305
+		#        log K source:	NIST46.4                      
+		#      Delta H source:	MTQ3.11                       
+		#T and ionic strength:	 0.00 25.0
+Sn(OH)2 = HSnO2- + H+
+	log_k	-8.9347
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	7903306
+		#        log K source:	Bard85                        
+		#      Delta H source:	MTQ3.11                       
+		#T and ionic strength:	          
+Sn(OH)6-2 + 6H+ = Sn+4 + 6H2O
+	log_k	21.2194
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	7913301
+		#        log K source:	Bard85                        
+		#      Delta H source:	MTQ3.11                       
+		#T and ionic strength:	          
+Sn(OH)6-2 = SnO3-2 + 3H2O
+	log_k	-2.2099
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	7913302
+		#        log K source:	Bard85                        
+		#      Delta H source:	MTQ3.11                       
+		#T and ionic strength:	          
+Pb+2 + H2O = PbOH+ + H+
+	log_k	-7.597
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	6003300
+		#        log K source:	NIST46.3                      
+		#      Delta H source:	MTQ3.11                       
+		#T and ionic strength:	 0.00 25.0
+Pb+2 + 2H2O = Pb(OH)2 + 2H+
+	log_k	-17.094
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	6003301
+		#        log K source:	NIST46.3                      
+		#      Delta H source:	MTQ3.11                       
+		#T and ionic strength:	 0.00 25.0
+Pb+2 + 3H2O = Pb(OH)3- + 3H+
+	log_k	-28.091
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	6003302
+		#        log K source:	NIST46.3                      
+		#      Delta H source:	MTQ3.11                       
+		#T and ionic strength:	 0.00 25.0
+2Pb+2 + H2O = Pb2OH+3 + H+
+	log_k	-6.397
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	6003303
+		#        log K source:	NIST46.3                      
+		#      Delta H source:	MTQ3.11                       
+		#T and ionic strength:	 0.00 25.0
+3Pb+2 + 4H2O = Pb3(OH)4+2 + 4H+
+	log_k	-23.888
+	delta_h	115.24	kJ
+	-gamma	0	0
+		#                  Id:	6003304
+		#        log K source:	NIST46.3                      
+		#      Delta H source:	NIST46.3                      
+		#T and ionic strength:	 0.00 25.0
+Pb+2 + 4H2O = Pb(OH)4-2 + 4H+
+	log_k	-39.699
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	6003305
+		#        log K source:	MTQ3.11                       
+		#      Delta H source:	MTQ3.11                       
+		#T and ionic strength:	          
+4Pb+2 + 4H2O = Pb4(OH)4+4 + 4H+
+	log_k	-19.988
+	delta_h	88.24	kJ
+	-gamma	0	0
+		#                  Id:	6003306
+		#        log K source:	NIST46.4                      
+		#      Delta H source:	NIST46.4                      
+		#T and ionic strength:	 0.00 25.0
+H3BO3 + F- = BF(OH)3-
+	log_k	-0.399
+	delta_h	7.7404	kJ
+	-gamma	2.5	0
+		#                  Id:	902700
+		#        log K source:	MTQ3.11                       
+		#      Delta H source:	MTQ3.11                       
+		#T and ionic strength:	          
+H3BO3 + 2F- + H+ = BF2(OH)2- + H2O
+	log_k	7.63
+	delta_h	6.8408	kJ
+	-gamma	2.5	0
+		#                  Id:	902701
+		#        log K source:	MTQ3.11                       
+		#      Delta H source:	MTQ3.11                       
+		#T and ionic strength:	          
+H3BO3 + 3F- + 2H+ = BF3OH- + 2H2O
+	log_k	13.22
+	delta_h	-20.4897	kJ
+	-gamma	2.5	0
+		#                  Id:	902702
+		#        log K source:	NIST2.1.1                     
+		#      Delta H source:	NIST2.1.1                     
+		#T and ionic strength:	          
+Al+3 + H2O = AlOH+2 + H+
+	log_k	-4.997
+	delta_h	47.81	kJ
+	-gamma	5.4	0
+		#                  Id:	303300
+		#        log K source:	NIST46.3                      
+		#      Delta H source:	NIST46.3                      
+		#T and ionic strength:	 0.00 25.0
+Al+3 + 2H2O = Al(OH)2+ + 2H+
+	log_k	-10.094
+	delta_h	0	kJ
+	-gamma	5.4	0
+		#                  Id:	303301
+		#        log K source:	NIST46.3                      
+		#      Delta H source:	MTQ3.11                       
+		#T and ionic strength:	 0.00 25.0
+Al+3 + 3H2O = Al(OH)3 + 3H+
+	log_k	-16.791
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	303303
+		#        log K source:	NIST46.3                      
+		#      Delta H source:	MTQ3.11                       
+		#T and ionic strength:	 0.00 25.0
+Al+3 + 4H2O = Al(OH)4- + 4H+
+	log_k	-22.688
+	delta_h	173.24	kJ
+	-gamma	4.5	0
+		#                  Id:	303302
+		#        log K source:	NIST46.3                      
+		#      Delta H source:	NIST46.3                      
+		#T and ionic strength:	 0.00 25.0
+Tl+ + H2O = TlOH + H+
+	log_k	-13.207
+	delta_h	56.81	kJ
+	-gamma	0	0
+		#                  Id:	8703300
+		#        log K source:	NIST46.3                      
+		#      Delta H source:	NIST46.3                      
+		#T and ionic strength:	 0.00 25.0
+Tl(OH)3 + 2H+ = TlOH+2 + 2H2O
+	log_k	2.694
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	8713301
+		#        log K source:	NIST46.3                      
+		#      Delta H source:	NIST46.3                      
+		#T and ionic strength:	 0.00 25.0
+Tl(OH)3 + H+ = Tl(OH)2+ + H2O
+	log_k	1.897
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	8713302
+		#        log K source:	NIST46.3                      
+		#      Delta H source:	MTQ3.11                       
+		#T and ionic strength:	 0.00 25.0
+Tl(OH)3 + H2O = Tl(OH)4- + H+
+	log_k	-11.697
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	8713303
+		#        log K source:	NIST46.3                      
+		#      Delta H source:	MTQ3.11                       
+		#T and ionic strength:	 0.00 25.0
+Zn+2 + H2O = ZnOH+ + H+
+	log_k	-8.997
+	delta_h	55.81	kJ
+	-gamma	0	0
+		#                  Id:	9503300
+		#        log K source:	NIST46.3                      
+		#      Delta H source:	NIST46.3                      
+		#T and ionic strength:	 0.00 25.0
+Zn+2 + 2H2O = Zn(OH)2 + 2H+
+	log_k	-17.794
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	9503301
+		#        log K source:	NIST46.3                      
+		#      Delta H source:	MTQ3.11                       
+		#T and ionic strength:	 0.00 25.0
+Zn+2 + 3H2O = Zn(OH)3- + 3H+
+	log_k	-28.091
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	9503302
+		#        log K source:	NIST46.3                      
+		#      Delta H source:	MTQ3.11                       
+		#T and ionic strength:	 0.00 25.0
+Zn+2 + 4H2O = Zn(OH)4-2 + 4H+
+	log_k	-40.488
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	9503303
+		#        log K source:	NIST46.3                      
+		#      Delta H source:	MTQ3.11                       
+		#T and ionic strength:	 0.00 25.0
+Cd+2 + H2O = CdOH+ + H+
+	log_k	-10.097
+	delta_h	54.81	kJ
+	-gamma	0	0
+		#                  Id:	1603300
+		#        log K source:	NIST46.3                      
+		#      Delta H source:	NIST46.3                      
+		#T and ionic strength:	 0.00 25.0
+Cd+2 + 2H2O = Cd(OH)2 + 2H+
+	log_k	-20.294
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	1603301
+		#        log K source:	NIST46.3                      
+		#      Delta H source:	MTQ3.11                       
+		#T and ionic strength:	 0.00 25.0
+Cd+2 + 3H2O = Cd(OH)3- + 3H+
+	log_k	-32.505
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	1603302
+		#        log K source:	NIST46.3                      
+		#      Delta H source:	MTQ3.11                       
+		#T and ionic strength:	 3.00 25.0
+Cd+2 + 4H2O = Cd(OH)4-2 + 4H+
+	log_k	-47.288
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	1603303
+		#        log K source:	NIST46.3                      
+		#      Delta H source:	MTQ3.11                       
+		#T and ionic strength:	 0.00 25.0
+2Cd+2 + H2O = Cd2OH+3 + H+
+	log_k	-9.397
+	delta_h	45.81	kJ
+	-gamma	0	0
+		#                  Id:	1603304
+		#        log K source:	NIST46.3                      
+		#      Delta H source:	NIST46.3                      
+		#T and ionic strength:	 0.00 25.0
+Hg(OH)2 + H+ = HgOH+ + H2O
+	log_k	2.797
+	delta_h	-18.91	kJ
+	-gamma	0	0
+		#                  Id:	3613302
+		#        log K source:	NIST46.3                      
+		#      Delta H source:	NIST46.3                      
+		#T and ionic strength:	 0.00 25.0
+Hg(OH)2 + H2O = Hg(OH)3- + H+
+	log_k	-14.897
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	3613303
+		#        log K source:	NIST46.3                      
+		#      Delta H source:	MTQ3.11                       
+		#T and ionic strength:	 0.00 25.0
+Cu+2 + H2O = CuOH+ + H+
+	log_k	-7.497
+	delta_h	35.81	kJ
+	-gamma	4	0
+		#                  Id:	2313300
+		#        log K source:	NIST46.3                      
+		#      Delta H source:	NIST46.3                      
+		#T and ionic strength:	 0.00 25.0
+Cu+2 + 2H2O = Cu(OH)2 + 2H+
+	log_k	-16.194
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	2313301
+		#        log K source:	NIST46.3                      
+		#      Delta H source:	MTQ3.11                       
+		#T and ionic strength:	 0.00 25.0
+Cu+2 + 3H2O = Cu(OH)3- + 3H+
+	log_k	-26.879
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	2313302
+		#        log K source:	NIST46.3                      
+		#      Delta H source:	MTQ3.11                       
+		#T and ionic strength:	 1.00 25.0
+Cu+2 + 4H2O = Cu(OH)4-2 + 4H+
+	log_k	-39.98
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	2313303
+		#        log K source:	NIST46.3                      
+		#      Delta H source:	MTQ3.11                       
+		#T and ionic strength:	 1.00 25.0
+2Cu+2 + 2H2O = Cu2(OH)2+2 + 2H+
+	log_k	-10.594
+	delta_h	76.62	kJ
+	-gamma	0	0
+		#                  Id:	2313304
+		#        log K source:	NIST46.3                      
+		#      Delta H source:	NIST46.3                      
+		#T and ionic strength:	 0.00 25.0
+Ag+ + H2O = AgOH + H+
+	log_k	-11.997
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	203300
+		#        log K source:	NIST46.3                      
+		#      Delta H source:	MTQ3.11                       
+		#T and ionic strength:	 0.00 25.0
+Ag+ + 2H2O = Ag(OH)2- + 2H+
+	log_k	-24.004
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	203301
+		#        log K source:	NIST46.3                      
+		#      Delta H source:	MTQ3.11                       
+		#T and ionic strength:	 0.00 25.0
+Ni+2 + H2O = NiOH+ + H+
+	log_k	-9.897
+	delta_h	51.81	kJ
+	-gamma	0	0
+		#                  Id:	5403300
+		#        log K source:	NIST46.3                      
+		#      Delta H source:	NIST46.3                      
+		#T and ionic strength:	 0.00 25.0
+Ni+2 + 2H2O = Ni(OH)2 + 2H+
+	log_k	-18.994
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	5403301
+		#        log K source:	NIST46.3                      
+		#      Delta H source:	MTQ3.11                       
+		#T and ionic strength:	 0.00 25.0
+Ni+2 + 3H2O = Ni(OH)3- + 3H+
+	log_k	-29.991
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	5403302
+		#        log K source:	NIST46.3                      
+		#      Delta H source:	MTQ3.11                       
+		#T and ionic strength:	 0.00 25.0
+Co+2 + H2O = CoOH+ + H+
+	log_k	-9.697
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	2003300
+		#        log K source:	NIST46.4                      
+		#      Delta H source:	MTQ3.11                       
+		#T and ionic strength:	 0.00 25.0
+Co+2 + 2H2O = Co(OH)2 + 2H+
+	log_k	-18.794
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	2003301
+		#        log K source:	NIST46.4                      
+		#      Delta H source:	MTQ3.11                       
+		#T and ionic strength:	 0.00 25.0
+Co+2 + 3H2O = Co(OH)3- + 3H+
+	log_k	-31.491
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	2003302
+		#        log K source:	NIST46.4                      
+		#      Delta H source:	MTQ3.11                       
+		#T and ionic strength:	 0.00 25.0
+Co+2 + 4H2O = Co(OH)4-2 + 4H+
+	log_k	-46.288
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	2003303
+		#        log K source:	NIST46.4                      
+		#      Delta H source:	MTQ3.11                       
+		#T and ionic strength:	 0.00 25.0
+2Co+2 + H2O = Co2OH+3 + H+
+	log_k	-10.997
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	2003304
+		#        log K source:	NIST46.4                      
+		#      Delta H source:	MTQ3.11                       
+		#T and ionic strength:	 0.00 25.0
+4Co+2 + 4H2O = Co4(OH)4+4 + 4H+
+	log_k	-30.488
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	2003306
+		#        log K source:	NIST46.4                      
+		#      Delta H source:	MTQ3.11                       
+		#T and ionic strength:	 0.00 25.0
+Co+2 + 2H2O = CoOOH- + 3H+
+	log_k	-32.0915
+	delta_h	260.454	kJ
+	-gamma	0	0
+		#                  Id:	2003305
+		#        log K source:	NIST2.1.1                     
+		#      Delta H source:	MTQ3.11                       
+		#T and ionic strength:	          
+Co+3 + H2O = CoOH+2 + H+
+	log_k	-1.291
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	2013300
+		#        log K source:	NIST46.4                      
+		#      Delta H source:	MTQ3.11                       
+		#T and ionic strength:	 3.00 25.0
+Fe+2 + H2O = FeOH+ + H+
+	log_k	-9.397
+	delta_h	55.81	kJ
+	-gamma	5	0
+		#                  Id:	2803300
+		#        log K source:	NIST46.3                      
+		#      Delta H source:	NIST46.3                      
+		#T and ionic strength:	 0.00 25.0
+Fe+2 + 2H2O = Fe(OH)2 + 2H+
+	log_k	-20.494
+	delta_h	119.62	kJ
+	-gamma	0	0
+		#                  Id:	2803302
+		#        log K source:	NIST46.3                      
+		#      Delta H source:	NIST46.3                      
+		#T and ionic strength:	 0.00 25.0
+Fe+2 + 3H2O = Fe(OH)3- + 3H+
+	log_k	-28.991
+	delta_h	126.43	kJ
+	-gamma	5	0
+		#                  Id:	2803301
+		#        log K source:	NIST46.3                      
+		#      Delta H source:	NIST46.3                      
+		#T and ionic strength:	 0.00 25.0
+Fe+3 + H2O = FeOH+2 + H+
+	log_k	-2.187
+	delta_h	41.81	kJ
+	-gamma	5	0
+		#                  Id:	2813300
+		#        log K source:	NIST46.3                      
+		#      Delta H source:	NIST46.3                      
+		#T and ionic strength:	 0.00 25.0
+Fe+3 + 2H2O = Fe(OH)2+ + 2H+
+	log_k	-4.594
+	delta_h	0	kJ
+	-gamma	5.4	0
+		#                  Id:	2813301
+		#        log K source:	NIST46.3                      
+		#      Delta H source:	MTQ3.11                       
+		#T and ionic strength:	 0.00 25.0
+Fe+3 + 3H2O = Fe(OH)3 + 3H+
+	log_k	-12.56
+	delta_h	103.8	kJ
+	-gamma	0	0
+		#                  Id:	2813302
+		#        log K source:	Nord90                        
+		#      Delta H source:	Nord90                        
+		#T and ionic strength:	 0.00 25.0
+Fe+3 + 4H2O = Fe(OH)4- + 4H+
+	log_k	-21.588
+	delta_h	0	kJ
+	-gamma	5.4	0
+		#                  Id:	2813303
+		#        log K source:	NIST46.3                      
+		#      Delta H source:	MTQ3.11                       
+		#T and ionic strength:	 0.00 25.0
+2Fe+3 + 2H2O = Fe2(OH)2+4 + 2H+
+	log_k	-2.854
+	delta_h	57.62	kJ
+	-gamma	0	0
+		#                  Id:	2813304
+		#        log K source:	NIST46.3                      
+		#      Delta H source:	NIST46.3                      
+		#T and ionic strength:	 0.00 25.0
+3Fe+3 + 4H2O = Fe3(OH)4+5 + 4H+
+	log_k	-6.288
+	delta_h	65.24	kJ
+	-gamma	0	0
+		#                  Id:	2813305
+		#        log K source:	NIST46.3                      
+		#      Delta H source:	NIST46.3                      
+		#T and ionic strength:	 0.00 25.0
+Mn+2 + H2O = MnOH+ + H+
+	log_k	-10.597
+	delta_h	55.81	kJ
+	-gamma	5	0
+		#                  Id:	4703300
+		#        log K source:	NIST46.3                      
+		#      Delta H source:	NIST46.3                      
+		#T and ionic strength:	 0.00 25.0
+Mn+2 + 3H2O = Mn(OH)3- + 3H+
+	log_k	-34.8
+	delta_h	0	kJ
+	-gamma	5	0
+		#                  Id:	4703301
+		#        log K source:	MTQ3.11                       
+		#      Delta H source:	MTQ3.11                       
+		#T and ionic strength:	          
+Mn+2 + 4H2O = Mn(OH)4-2 + 4H+
+	log_k	-48.288
+	delta_h	0	kJ
+	-gamma	5	0
+		#                  Id:	4703302
+		#        log K source:	NIST46.4                      
+		#      Delta H source:	MTQ3.11                       
+		#T and ionic strength:	 0.00 25.0
+Mn+2 + 4H2O = MnO4- + 8H+ + 5e-
+	log_k	-127.794
+	delta_h	822.67	kJ
+	-gamma	3	0
+		#                  Id:	4700020
+		#        log K source:	NIST2.1.1                     
+		#      Delta H source:	NIST2.1.1                     
+		#T and ionic strength:	          
+Mn+2 + 4H2O = MnO4-2 + 8H+ + 4e-
+	log_k	-118.422
+	delta_h	711.07	kJ
+	-gamma	5	0
+		#                  Id:	4700021
+		#        log K source:	NIST2.1.1                     
+		#      Delta H source:	NIST2.1.1                     
+		#T and ionic strength:	          
+Cr(OH)2+ + H+ = Cr(OH)+2 + H2O
+	log_k	5.9118
+	delta_h	-77.91	kJ
+	-gamma	0	0
+		#                  Id:	2113301
+		#        log K source:	NIST46.3                      
+		#      Delta H source:	NIST46.3                      
+		#T and ionic strength:	 0.00 25.0
+Cr(OH)2+ + H2O = Cr(OH)3 + H+
+	log_k	-8.4222
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	2113302
+		#        log K source:	SCD3.02 (1983 RCa)            
+		#      Delta H source:	MTQ3.11                       
+		#T and ionic strength:	 0.00 25.0
+Cr(OH)2+ + 2H2O = Cr(OH)4- + 2H+
+	log_k	-17.8192
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	2113303
+		#        log K source:	SCD3.02 (1983 RCa)            
+		#      Delta H source:	MTQ3.11                       
+		#T and ionic strength:	 0.00 25.0
+Cr(OH)2+ = CrO2- + 2H+
+	log_k	-17.7456
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	2113304
+		#        log K source:	MTQ3.11                       
+		#      Delta H source:	MTQ3.11                       
+		#T and ionic strength:	          
+V+2 + H2O = VOH+ + H+
+	log_k	-6.487
+	delta_h	59.81	kJ
+	-gamma	0	0
+		#                  Id:	9003300
+		#        log K source:	NIST46.3                      
+		#      Delta H source:	NIST46.3                      
+		#T and ionic strength:	 0.00 25.0
+V+3 + H2O = VOH+2 + H+
+	log_k	-2.297
+	delta_h	43.81	kJ
+	-gamma	0	0
+		#                  Id:	9013300
+		#        log K source:	NIST46.3                      
+		#      Delta H source:	NIST46.3                      
+		#T and ionic strength:	 0.00 25.0
+V+3 + 2H2O = V(OH)2+ + 2H+
+	log_k	-6.274
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	9013301
+		#        log K source:	NIST46.3                      
+		#      Delta H source:	MTQ3.11                       
+		#T and ionic strength:	 1.00 20.0
+V+3 + 3H2O = V(OH)3 + 3H+
+	log_k	-3.0843
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	9013302
+		#        log K source:	SCD3.02 (1978 TKa)            
+		#      Delta H source:	MTQ3.11                       
+		#T and ionic strength:	 0.10 20.0
+2V+3 + 2H2O = V2(OH)2+4 + 2H+
+	log_k	-3.794
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	9013304
+		#        log K source:	NIST46.3                      
+		#      Delta H source:	MTQ3.11                       
+		#T and ionic strength:	 0.00 25.0
+2V+3 + 3H2O = V2(OH)3+3 + 3H+
+	log_k	-10.1191
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	9013303
+		#        log K source:	NIST46.3                      
+		#      Delta H source:	MTQ3.11                       
+		#T and ionic strength:	 3.00 25.0
+VO+2 + 2H2O = V(OH)3+ + H+
+	log_k	-5.697
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	9023300
+		#        log K source:	NIST46.4                      
+		#      Delta H source:	MTQ3.11                       
+		#T and ionic strength:	 0.00 25.0
+2VO+2 + 2H2O = H2V2O4+2 + 2H+
+	log_k	-6.694
+	delta_h	53.62	kJ
+	-gamma	0	0
+		#                  Id:	9023301
+		#        log K source:	NIST46.4                      
+		#      Delta H source:	NIST46.4                      
+		#T and ionic strength:	 0.00 25.0
+U+4 + H2O = UOH+3 + H+
+	log_k	-0.597
+	delta_h	47.81	kJ
+	-gamma	0	0
+		#                  Id:	8913300
+		#        log K source:	NIST46.3                      
+		#      Delta H source:	NIST46.3                      
+		#T and ionic strength:	 0.00 25.0
+U+4 + 2H2O = U(OH)2+2 + 2H+
+	log_k	-2.27
+	delta_h	74.1823	kJ
+	-gamma	0	0
+		#                  Id:	8913301
+		#        log K source:	MTQ3.11                       
+		#      Delta H source:	MTQ3.11                       
+		#T and ionic strength:	          
+U+4 + 3H2O = U(OH)3+ + 3H+
+	log_k	-4.935
+	delta_h	94.7467	kJ
+	-gamma	0	0
+		#                  Id:	8913302
+		#        log K source:	MTQ3.11                       
+		#      Delta H source:	MTQ3.11                       
+		#T and ionic strength:	          
+U+4 + 4H2O = U(OH)4 + 4H+
+	log_k	-8.498
+	delta_h	103.596	kJ
+	-gamma	0	0
+		#                  Id:	8913303
+		#        log K source:	MTQ3.11                       
+		#      Delta H source:	MTQ3.11                       
+		#T and ionic strength:	          
+U+4 + 5H2O = U(OH)5- + 5H+
+	log_k	-13.12
+	delta_h	115.374	kJ
+	-gamma	0	0
+		#                  Id:	8913304
+		#        log K source:	MTQ3.11                       
+		#      Delta H source:	MTQ3.11                       
+		#T and ionic strength:	          
+6U+4 + 15H2O = U6(OH)15+9 + 15H+
+	log_k	-17.155
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	8913305
+		#        log K source:	NIST46.3                      
+		#      Delta H source:	MTQ3.11                       
+		#T and ionic strength:	 0.00 25.0
+UO2+2 + H2O = UO2OH+ + H+
+	log_k	-5.897
+	delta_h	47.81	kJ
+	-gamma	0	0
+		#                  Id:	8933300
+		#        log K source:	NIST46.3                      
+		#      Delta H source:	NIST46.3                      
+		#T and ionic strength:	 0.00 25.0
+2UO2+2 + 2H2O = (UO2)2(OH)2+2 + 2H+
+	log_k	-5.574
+	delta_h	41.82	kJ
+	-gamma	0	0
+		#                  Id:	8933301
+		#        log K source:	NIST46.3                      
+		#      Delta H source:	NIST46.3                      
+		#T and ionic strength:	 0.00 25.0
+3UO2+2 + 5H2O = (UO2)3(OH)5+ + 5H+
+	log_k	-15.585
+	delta_h	108.05	kJ
+	-gamma	0	0
+		#                  Id:	8933302
+		#        log K source:	NIST46.3                      
+		#      Delta H source:	NIST46.3                      
+		#T and ionic strength:	 0.00 25.0
+Be+2 + H2O = BeOH+ + H+
+	log_k	-5.397
+	delta_h	0	kJ
+	-gamma	6.5	0
+		#                  Id:	1103301
+		#        log K source:	NIST46.4                      
+		#      Delta H source:	MTQ3.11                       
+		#T and ionic strength:	 0.00 25.0
+Be+2 + 2H2O = Be(OH)2 + 2H+
+	log_k	-13.594
+	delta_h	0	kJ
+	-gamma	6.5	0
+		#                  Id:	1103302
+		#        log K source:	NIST46.4                      
+		#      Delta H source:	MTQ3.11                       
+		#T and ionic strength:	 0.00 25.0
+Be+2 + 3H2O = Be(OH)3- + 3H+
+	log_k	-23.191
+	delta_h	0	kJ
+	-gamma	6.5	0
+		#                  Id:	1103303
+		#        log K source:	NIST46.4                      
+		#      Delta H source:	MTQ3.11                       
+		#T and ionic strength:	 0.00 25.0
+Be+2 + 4H2O = Be(OH)4-2 + 4H+
+	log_k	-37.388
+	delta_h	0	kJ
+	-gamma	6.5	0
+		#                  Id:	1103304
+		#        log K source:	NIST46.4                      
+		#      Delta H source:	MTQ3.11                       
+		#T and ionic strength:	 0.00 25.0
+2Be+2 + H2O = Be2OH+3 + H+
+	log_k	-3.177
+	delta_h	0	kJ
+	-gamma	6.5	0
+		#                  Id:	1103305
+		#        log K source:	NIST46.4                      
+		#      Delta H source:	MTQ3.11                       
+		#T and ionic strength:	 0.10 25.0
+3Be+2 + 3H2O = Be3(OH)3+3 + 3H+
+	log_k	-8.8076
+	delta_h	0	kJ
+	-gamma	6.5	0
+		#                  Id:	1103306
+		#        log K source:	NIST46.4                      
+		#      Delta H source:	MTQ3.11                       
+		#T and ionic strength:	 0.10 25.0
+Mg+2 + H2O = MgOH+ + H+
+	log_k	-11.397
+	delta_h	67.81	kJ
+	-gamma	6.5	0
+		#                  Id:	4603300
+		#        log K source:	NIST46.3                      
+		#      Delta H source:	NIST46.3                      
+		#T and ionic strength:	 0.00 25.0
+Ca+2 + H2O = CaOH+ + H+
+	log_k	-12.697
+	delta_h	64.11	kJ
+	-gamma	6	0
+		#                  Id:	1503300
+		#        log K source:	NIST46.3                      
+		#      Delta H source:	NIST46.3                      
+		#T and ionic strength:	 0.00 25.0
+Sr+2 + H2O = SrOH+ + H+
+	log_k	-13.177
+	delta_h	60.81	kJ
+	-gamma	5	0
+		#                  Id:	8003300
+		#        log K source:	NIST46.3                      
+		#      Delta H source:	NIST46.3                      
+		#T and ionic strength:	 0.00 25.0
+Ba+2 + H2O = BaOH+ + H+
+	log_k	-13.357
+	delta_h	60.81	kJ
+	-gamma	5	0
+		#                  Id:	1003300
+		#        log K source:	NIST46.3                      
+		#      Delta H source:	NIST46.3                      
+		#T and ionic strength:	 0.00 25.0
+H+ + F- = HF
+	log_k	3.17
+	delta_h	13.3	kJ
+	-gamma	0	0
+		#                  Id:	3302700
+		#        log K source:	NIST46.3                      
+		#      Delta H source:	NIST46.3                      
+		#T and ionic strength:	 0.00 25.0
+H+ + 2F- = HF2-
+	log_k	3.75
+	delta_h	17.4	kJ
+	-gamma	3.5	0
+		#                  Id:	3302701
+		#        log K source:	NIST46.3                      
+		#      Delta H source:	NIST46.3                      
+		#T and ionic strength:	 0.00 25.0
+2F- + 2H+ = H2F2
+	log_k	6.768
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	3302702
+		#        log K source:	MTQ3.11                       
+		#      Delta H source:	MTQ3.11                       
+		#T and ionic strength:	          
+Sb(OH)3 + F- + H+ = SbOF + 2H2O
+	log_k	6.1864
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	7402700
+		#        log K source:	PNL89                         
+		#      Delta H source:	PNL89                         
+		#T and ionic strength:	          
+Sb(OH)3 + F- + H+ = Sb(OH)2F + H2O
+	log_k	6.1937
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	7402702
+		#        log K source:	PNL89                         
+		#      Delta H source:	PNL89                         
+		#T and ionic strength:	          
+H4SiO4 + 4H+ + 6F- = SiF6-2 + 4H2O
+	log_k	30.18
+	delta_h	-68	kJ
+	-gamma	5	0
+		#                  Id:	7702700
+		#        log K source:	Nord90                        
+		#      Delta H source:	Nord90                        
+		#T and ionic strength:	 0.00 25.0
+Sn(OH)2 + 2H+ + F- = SnF+ + 2H2O
+	log_k	11.582
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	7902701
+		#        log K source:	NIST46.4                      
+		#      Delta H source:	MTQ3.11                       
+		#T and ionic strength:	 1.00 25.0
+Sn(OH)2 + 2H+ + 2F- = SnF2 + 2H2O
+	log_k	14.386
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	7902702
+		#        log K source:	NIST46.4                      
+		#      Delta H source:	MTQ3.11                       
+		#T and ionic strength:	 1.00 25.0
+Sn(OH)2 + 2H+ + 3F- = SnF3- + 2H2O
+	log_k	17.206
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	7902703
+		#        log K source:	NIST46.4                      
+		#      Delta H source:	MTQ3.11                       
+		#T and ionic strength:	 1.00 25.0
+Sn(OH)6-2 + 6H+ + 6F- = SnF6-2 + 6H2O
+	log_k	33.5844
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	7912701
+		#        log K source:	Bard85                        
+		#      Delta H source:	MTQ3.11                       
+		#T and ionic strength:	          
+Pb+2 + F- = PbF+
+	log_k	1.848
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	6002700
+		#        log K source:	NIST46.3                      
+		#      Delta H source:	MTQ3.11                       
+		#T and ionic strength:	 1.00 25.0
+Pb+2 + 2F- = PbF2
+	log_k	3.142
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	6002701
+		#        log K source:	NIST46.3                      
+		#      Delta H source:	MTQ3.11                       
+		#T and ionic strength:	 1.00 25.0
+Pb+2 + 3F- = PbF3-
+	log_k	3.42
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	6002702
+		#        log K source:	SCD3.02 (1956 TKa)            
+		#      Delta H source:	MTQ3.11                       
+		#T and ionic strength:	 0.00 25.0
+Pb+2 + 4F- = PbF4-2
+	log_k	3.1
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	6002703
+		#        log K source:	SCD3.02 (1956 TKa)            
+		#      Delta H source:	MTQ3.11                       
+		#T and ionic strength:	 0.00 25.0
+H3BO3 + 3H+ + 4F- = BF4- + 3H2O
+	log_k	19.912
+	delta_h	-18.67	kJ
+	-gamma	2.5	0
+		#                  Id:	902703
+		#        log K source:	NIST46.3                      
+		#      Delta H source:	NIST2.1.1                     
+		#T and ionic strength:	 1.00 25.0
+Al+3 + F- = AlF+2
+	log_k	7
+	delta_h	4.6	kJ
+	-gamma	5.4	0
+		#                  Id:	302700
+		#        log K source:	NIST46.3                      
+		#      Delta H source:	NIST46.3                      
+		#T and ionic strength:	 0.00 25.0
+Al+3 + 2F- = AlF2+
+	log_k	12.6
+	delta_h	8.3	kJ
+	-gamma	5.4	0
+		#                  Id:	302701
+		#        log K source:	NIST46.3                      
+		#      Delta H source:	NIST46.3                      
+		#T and ionic strength:	 0.00 25.0
+Al+3 + 3F- = AlF3
+	log_k	16.7
+	delta_h	8.7	kJ
+	-gamma	0	0
+		#                  Id:	302702
+		#        log K source:	NIST46.3                      
+		#      Delta H source:	NIST46.3                      
+		#T and ionic strength:	 0.00 25.0
+Al+3 + 4F- = AlF4-
+	log_k	19.4
+	delta_h	8.7	kJ
+	-gamma	4.5	0
+		#                  Id:	302703
+		#        log K source:	NIST46.3                      
+		#      Delta H source:	NIST46.3                      
+		#T and ionic strength:	 0.00 25.0
+Tl+ + F- = TlF
+	log_k	0.1
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	8702700
+		#        log K source:	NIST46.3                      
+		#      Delta H source:	MTQ3.11                       
+		#T and ionic strength:	 0.00 25.0
+Zn+2 + F- = ZnF+
+	log_k	1.3
+	delta_h	11	kJ
+	-gamma	0	0
+		#                  Id:	9502700
+		#        log K source:	NIST46.3                      
+		#      Delta H source:	NIST46.3                      
+		#T and ionic strength:	 0.00 25.0
+Cd+2 + F- = CdF+
+	log_k	1.2
+	delta_h	5	kJ
+	-gamma	0	0
+		#                  Id:	1602700
+		#        log K source:	NIST46.3                      
+		#      Delta H source:	NIST46.3                      
+		#T and ionic strength:	 0.00 25.0
+Cd+2 + 2F- = CdF2
+	log_k	1.5
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	1602701
+		#        log K source:	MTQ3.11                       
+		#      Delta H source:	MTQ3.11                       
+		#T and ionic strength:	          
+Hg(OH)2 + 2H+ + F- = HgF+ + 2H2O
+	log_k	7.763
+	delta_h	-35.72	kJ
+	-gamma	0	0
+		#                  Id:	3612701
+		#        log K source:	NIST46.3                      
+		#      Delta H source:	NIST46.3                      
+		#T and ionic strength:	 0.50 25.0
+Cu+2 + F- = CuF+
+	log_k	1.8
+	delta_h	13	kJ
+	-gamma	0	0
+		#                  Id:	2312700
+		#        log K source:	NIST46.3                      
+		#      Delta H source:	NIST46.3                      
+		#T and ionic strength:	 0.00 25.0
+Ag+ + F- = AgF
+	log_k	0.4
+	delta_h	12	kJ
+	-gamma	0	0
+		#                  Id:	202700
+		#        log K source:	NIST46.3                      
+		#      Delta H source:	NIST46.3                      
+		#T and ionic strength:	 0.00 25.0
+Ni+2 + F- = NiF+
+	log_k	1.4
+	delta_h	7.1	kJ
+	-gamma	0	0
+		#                  Id:	5402700
+		#        log K source:	NIST46.3                      
+		#      Delta H source:	NIST46.3                      
+		#T and ionic strength:	 0.00 25.0
+Co+2 + F- = CoF+
+	log_k	1.5
+	delta_h	9.2	kJ
+	-gamma	0	0
+		#                  Id:	2002700
+		#        log K source:	NIST46.4                      
+		#      Delta H source:	NIST46.4                      
+		#T and ionic strength:	 0.00 25.0
+Fe+3 + F- = FeF+2
+	log_k	6.04
+	delta_h	10	kJ
+	-gamma	5	0
+		#                  Id:	2812700
+		#        log K source:	NIST46.3                      
+		#      Delta H source:	NIST46.3                      
+		#T and ionic strength:	 0.00 25.0
+Fe+3 + 2F- = FeF2+
+	log_k	10.4675
+	delta_h	17	kJ
+	-gamma	5	0
+		#                  Id:	2812701
+		#        log K source:	NIST46.3                      
+		#      Delta H source:	NIST46.3                      
+		#T and ionic strength:	 0.50 25.0
+Fe+3 + 3F- = FeF3
+	log_k	13.617
+	delta_h	29	kJ
+	-gamma	0	0
+		#                  Id:	2812702
+		#        log K source:	NIST46.3                      
+		#      Delta H source:	NIST46.3                      
+		#T and ionic strength:	 0.50 25.0
+Mn+2 + F- = MnF+
+	log_k	1.6
+	delta_h	11	kJ
+	-gamma	5	0
+		#                  Id:	4702700
+		#        log K source:	NIST46.3                      
+		#      Delta H source:	NIST46.3                      
+		#T and ionic strength:	 0.00 25.0
+Cr(OH)2+ + 2H+ + F- = CrF+2 + 2H2O
+	log_k	14.7688
+	delta_h	-70.2452	kJ
+	-gamma	0	0
+		#                  Id:	2112700
+		#        log K source:	NIST46.3                      
+		#      Delta H source:	MTQ3.11                       
+		#T and ionic strength:	 0.00 25.0
+VO+2 + F- = VOF+
+	log_k	3.778
+	delta_h	7.9	kJ
+	-gamma	0	0
+		#                  Id:	9022700
+		#        log K source:	NIST46.3                      
+		#      Delta H source:	NIST46.3                      
+		#T and ionic strength:	 1.00 25.0
+VO+2 + 2F- = VOF2
+	log_k	6.352
+	delta_h	14	kJ
+	-gamma	0	0
+		#                  Id:	9022701
+		#        log K source:	NIST46.3                      
+		#      Delta H source:	NIST46.3                      
+		#T and ionic strength:	 1.00 25.0
+VO+2 + 3F- = VOF3-
+	log_k	7.902
+	delta_h	20	kJ
+	-gamma	0	0
+		#                  Id:	9022702
+		#        log K source:	NIST46.3                      
+		#      Delta H source:	NIST46.3                      
+		#T and ionic strength:	 1.00 25.0
+VO+2 + 4F- = VOF4-2
+	log_k	8.508
+	delta_h	26	kJ
+	-gamma	0	0
+		#                  Id:	9022703
+		#        log K source:	NIST46.3                      
+		#      Delta H source:	NIST46.3                      
+		#T and ionic strength:	 1.00 25.0
+VO2+ + F- = VO2F
+	log_k	3.244
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	9032700
+		#        log K source:	NIST46.3                      
+		#      Delta H source:	MTQ3.11                       
+		#T and ionic strength:	 1.00 25.0
+VO2+ + 2F- = VO2F2-
+	log_k	5.804
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	9032701
+		#        log K source:	NIST46.3                      
+		#      Delta H source:	MTQ3.11                       
+		#T and ionic strength:	 1.00 20.0
+VO2+ + 3F- = VO2F3-2
+	log_k	6.9
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	9032702
+		#        log K source:	NIST46.3                      
+		#      Delta H source:	MTQ3.11                       
+		#T and ionic strength:	 1.00 20.0
+VO2+ + 4F- = VO2F4-3
+	log_k	6.592
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	9032703
+		#        log K source:	NIST46.3                      
+		#      Delta H source:	MTQ3.11                       
+		#T and ionic strength:	 1.00 20.0
+U+4 + F- = UF+3
+	log_k	9.3
+	delta_h	21.1292	kJ
+	-gamma	0	0
+		#                  Id:	8912700
+		#        log K source:	NIST46.3                      
+		#      Delta H source:	MTQ3.11                       
+		#T and ionic strength:	 0.00 25.0
+U+4 + 2F- = UF2+2
+	log_k	16.4
+	delta_h	30.1248	kJ
+	-gamma	0	0
+		#                  Id:	8912701
+		#        log K source:	NIST46.3                      
+		#      Delta H source:	MTQ3.11                       
+		#T and ionic strength:	 0.00 25.0
+U+4 + 3F- = UF3+
+	log_k	21.6
+	delta_h	29.9156	kJ
+	-gamma	0	0
+		#                  Id:	8912702
+		#        log K source:	NIST46.3                      
+		#      Delta H source:	MTQ3.11                       
+		#T and ionic strength:	 0.00 25.0
+U+4 + 4F- = UF4
+	log_k	23.64
+	delta_h	19.2464	kJ
+	-gamma	0	0
+		#                  Id:	8912703
+		#        log K source:	MTQ3.11                       
+		#      Delta H source:	MTQ3.11                       
+		#T and ionic strength:	          
+U+4 + 5F- = UF5-
+	log_k	25.238
+	delta_h	20.2924	kJ
+	-gamma	0	0
+		#                  Id:	8912704
+		#        log K source:	MTQ3.11                       
+		#      Delta H source:	MTQ3.11                       
+		#T and ionic strength:	          
+U+4 + 6F- = UF6-2
+	log_k	27.718
+	delta_h	13.8072	kJ
+	-gamma	0	0
+		#                  Id:	8912705
+		#        log K source:	MTQ3.11                       
+		#      Delta H source:	MTQ3.11                       
+		#T and ionic strength:	          
+UO2+2 + F- = UO2F+
+	log_k	5.14
+	delta_h	1	kJ
+	-gamma	0	0
+		#                  Id:	8932700
+		#        log K source:	NIST46.3                      
+		#      Delta H source:	NIST46.3                      
+		#T and ionic strength:	 0.00 25.0
+UO2+2 + 2F- = UO2F2
+	log_k	8.6
+	delta_h	2	kJ
+	-gamma	0	0
+		#                  Id:	8932701
+		#        log K source:	NIST46.3                      
+		#      Delta H source:	NIST46.3                      
+		#T and ionic strength:	 0.00 25.0
+UO2+2 + 3F- = UO2F3-
+	log_k	11
+	delta_h	2	kJ
+	-gamma	0	0
+		#                  Id:	8932702
+		#        log K source:	NIST46.3                      
+		#      Delta H source:	NIST46.3                      
+		#T and ionic strength:	 0.00 25.0
+UO2+2 + 4F- = UO2F4-2
+	log_k	11.9
+	delta_h	0.4	kJ
+	-gamma	0	0
+		#                  Id:	8932703
+		#        log K source:	NIST46.3                      
+		#      Delta H source:	NIST46.3                      
+		#T and ionic strength:	 0.00 25.0
+Be+2 + F- = BeF+
+	log_k	5.249
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	1102701
+		#        log K source:	NIST46.4                      
+		#      Delta H source:	NIST46.4                      
+		#T and ionic strength:	 0.50 25.0
+Be+2 + 2F- = BeF2
+	log_k	9.1285
+	delta_h	-4	kJ
+	-gamma	0	0
+		#                  Id:	1102702
+		#        log K source:	NIST46.4                      
+		#      Delta H source:	NIST46.4                      
+		#T and ionic strength:	 0.50 25.0
+Be+2 + 3F- = BeF3-
+	log_k	11.9085
+	delta_h	-8	kJ
+	-gamma	0	0
+		#                  Id:	1102703
+		#        log K source:	NIST46.4                      
+		#      Delta H source:	NIST46.4                      
+		#T and ionic strength:	 0.50 25.0
+Mg+2 + F- = MgF+
+	log_k	2.05
+	delta_h	13	kJ
+	-gamma	4.5	0
+		#                  Id:	4602700
+		#        log K source:	NIST46.3                      
+		#      Delta H source:	NIST46.3                      
+		#T and ionic strength:	 0.00 25.0
+Ca+2 + F- = CaF+
+	log_k	1.038
+	delta_h	14	kJ
+	-gamma	5	0
+		#                  Id:	1502700
+		#        log K source:	NIST46.3                      
+		#      Delta H source:	NIST46.3                      
+		#T and ionic strength:	 1.00 25.0
+Sr+2 + F- = SrF+
+	log_k	0.548
+	delta_h	16	kJ
+	-gamma	0	0
+		#                  Id:	8002701
+		#        log K source:	NIST46.4                      
+		#      Delta H source:	NIST46.4                      
+		#T and ionic strength:	 1.00 25.0
+Na+ + F- = NaF
+	log_k	-0.2
+	delta_h	12	kJ
+	-gamma	0	0
+		#                  Id:	5002700
+		#        log K source:	NIST46.3                      
+		#      Delta H source:	NIST46.3                      
+		#T and ionic strength:	 0.00 25.0
+Sn(OH)2 + 2H+ + Cl- = SnCl+ + 2H2O
+	log_k	8.734
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	7901801
+		#        log K source:	NIST46.4                      
+		#      Delta H source:	NIST46.4                      
+		#T and ionic strength:	 0.00 25.0
+Sn(OH)2 + 2H+ + 2Cl- = SnCl2 + 2H2O
+	log_k	9.524
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	7901802
+		#        log K source:	NIST46.4                      
+		#      Delta H source:	NIST46.4                      
+		#T and ionic strength:	 0.00 25.0
+Sn(OH)2 + 2H+ + 3Cl- = SnCl3- + 2H2O
+	log_k	8.3505
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	7901803
+		#        log K source:	NIST46.4                      
+		#      Delta H source:	NIST46.4                      
+		#T and ionic strength:	 2.00 25.0
+Pb+2 + Cl- = PbCl+
+	log_k	1.55
+	delta_h	8.7	kJ
+	-gamma	0	0
+		#                  Id:	6001800
+		#        log K source:	NIST46.3                      
+		#      Delta H source:	NIST46.3                      
+		#T and ionic strength:	 0.00 25.0
+Pb+2 + 2Cl- = PbCl2
+	log_k	2.2
+	delta_h	12	kJ
+	-gamma	0	0
+		#                  Id:	6001801
+		#        log K source:	NIST46.3                      
+		#      Delta H source:	NIST46.3                      
+		#T and ionic strength:	 0.00 25.0
+Pb+2 + 3Cl- = PbCl3-
+	log_k	1.8
+	delta_h	4	kJ
+	-gamma	0	0
+		#                  Id:	6001802
+		#        log K source:	NIST46.3                      
+		#      Delta H source:	NIST46.3                      
+		#T and ionic strength:	 0.00 25.0
+Pb+2 + 4Cl- = PbCl4-2
+	log_k	1.46
+	delta_h	14.7695	kJ
+	-gamma	0	0
+		#                  Id:	6001803
+		#        log K source:	SCD3.02 (1984 SEa)            
+		#      Delta H source:	MTQ3.11                       
+		#T and ionic strength:	 0.00 25.0
+Tl+ + Cl- = TlCl
+	log_k	0.51
+	delta_h	-6.2	kJ
+	-gamma	0	0
+		#                  Id:	8701800
+		#        log K source:	NIST46.3                      
+		#      Delta H source:	NIST46.3                      
+		#T and ionic strength:	 0.00 25.0
+Tl+ + 2Cl- = TlCl2-
+	log_k	0.28
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	8701801
+		#        log K source:	SCD3.02 (1992 RAb)            
+		#      Delta H source:	MTQ3.11                       
+		#T and ionic strength:	 0.00 25.0
+Tl(OH)3 + 3H+ + Cl- = TlCl+2 + 3H2O
+	log_k	11.011
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	8711800
+		#        log K source:	NIST46.3                      
+		#      Delta H source:	NIST46.3                      
+		#T and ionic strength:	 0.00 25.0
+Tl(OH)3 + 3H+ + 2Cl- = TlCl2+ + 3H2O
+	log_k	16.771
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	8711801
+		#        log K source:	NIST46.3                      
+		#      Delta H source:	NIST46.3                      
+		#T and ionic strength:	 0.00 25.0
+Tl(OH)3 + 3H+ + 3Cl- = TlCl3 + 3H2O
+	log_k	19.791
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	8711802
+		#        log K source:	NIST46.3                      
+		#      Delta H source:	NIST46.3                      
+		#T and ionic strength:	 0.00 25.0
+Tl(OH)3 + 3H+ + 4Cl- = TlCl4- + 3H2O
+	log_k	21.591
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	8711803
+		#        log K source:	NIST46.3                      
+		#      Delta H source:	NIST46.3                      
+		#T and ionic strength:	 0.00 25.0
+Tl(OH)3 + Cl- + 2H+ = TlOHCl+ + 2H2O
+	log_k	10.629
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	8711804
+		#        log K source:	MTQ3.11                       
+		#      Delta H source:	MTQ3.11                       
+		#T and ionic strength:	          
+Zn+2 + Cl- = ZnCl+
+	log_k	0.4
+	delta_h	5.4	kJ
+	-gamma	4	0
+		#                  Id:	9501800
+		#        log K source:	NIST46.3                      
+		#      Delta H source:	NIST46.3                      
+		#T and ionic strength:	 0.00 25.0
+Zn+2 + 2Cl- = ZnCl2
+	log_k	0.6
+	delta_h	37	kJ
+	-gamma	0	0
+		#                  Id:	9501801
+		#        log K source:	NIST46.3                      
+		#      Delta H source:	NIST46.3                      
+		#T and ionic strength:	 0.00 25.0
+Zn+2 + 3Cl- = ZnCl3-
+	log_k	0.5
+	delta_h	39.999	kJ
+	-gamma	4	0
+		#                  Id:	9501802
+		#        log K source:	MTQ3.11                       
+		#      Delta H source:	MTQ3.11                       
+		#T and ionic strength:	          
+Zn+2 + 4Cl- = ZnCl4-2
+	log_k	0.199
+	delta_h	45.8566	kJ
+	-gamma	5	0
+		#                  Id:	9501803
+		#        log K source:	MTQ3.11                       
+		#      Delta H source:	MTQ3.11                       
+		#T and ionic strength:	          
+Zn+2 + H2O + Cl- = ZnOHCl + H+
+	log_k	-7.48
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	9501804
+		#        log K source:	MTQ3.11                       
+		#      Delta H source:	MTQ3.11                       
+		#T and ionic strength:	          
+Cd+2 + Cl- = CdCl+
+	log_k	1.98
+	delta_h	1	kJ
+	-gamma	0	0
+		#                  Id:	1601800
+		#        log K source:	NIST46.3                      
+		#      Delta H source:	NIST46.3                      
+		#T and ionic strength:	 0.00 25.0
+Cd+2 + 2Cl- = CdCl2
+	log_k	2.6
+	delta_h	3	kJ
+	-gamma	0	0
+		#                  Id:	1601801
+		#        log K source:	NIST46.3                      
+		#      Delta H source:	NIST46.3                      
+		#T and ionic strength:	 0.00 25.0
+Cd+2 + 3Cl- = CdCl3-
+	log_k	2.4
+	delta_h	10	kJ
+	-gamma	0	0
+		#                  Id:	1601802
+		#        log K source:	NIST46.3                      
+		#      Delta H source:	NIST46.3                      
+		#T and ionic strength:	 0.00 25.0
+Cd+2 + H2O + Cl- = CdOHCl + H+
+	log_k	-7.404
+	delta_h	18.2213	kJ
+	-gamma	0	0
+		#                  Id:	1601803
+		#        log K source:	MTQ3.11                       
+		#      Delta H source:	MTQ3.11                       
+		#T and ionic strength:	          
+Hg(OH)2 + 2H+ + Cl- = HgCl+ + 2H2O
+	log_k	13.494
+	delta_h	-62.72	kJ
+	-gamma	0	0
+		#                  Id:	3611800
+		#        log K source:	NIST46.3                      
+		#      Delta H source:	NIST46.3                      
+		#T and ionic strength:	 0.00 25.0
+Hg(OH)2 + 2H+ + 2Cl- = HgCl2 + 2H2O
+	log_k	20.194
+	delta_h	-92.42	kJ
+	-gamma	0	0
+		#                  Id:	3611801
+		#        log K source:	NIST46.3                      
+		#      Delta H source:	NIST46.3                      
+		#T and ionic strength:	 0.00 25.0
+Hg(OH)2 + 2H+ + 3Cl- = HgCl3- + 2H2O
+	log_k	21.194
+	delta_h	-94.02	kJ
+	-gamma	0	0
+		#                  Id:	3611802
+		#        log K source:	NIST46.3                      
+		#      Delta H source:	NIST46.3                      
+		#T and ionic strength:	 0.00 25.0
+Hg(OH)2 + 2H+ + 4Cl- = HgCl4-2 + 2H2O
+	log_k	21.794
+	delta_h	-100.72	kJ
+	-gamma	0	0
+		#                  Id:	3611803
+		#        log K source:	NIST46.3                      
+		#      Delta H source:	NIST46.3                      
+		#T and ionic strength:	 0.00 25.0
+Hg(OH)2 + Cl- + I- + 2H+ = HgClI + 2H2O
+	log_k	25.532
+	delta_h	-135.3	kJ
+	-gamma	0	0
+		#                  Id:	3611804
+		#        log K source:	NIST2.1.1                     
+		#      Delta H source:	NIST2.1.1                     
+		#T and ionic strength:	          
+Hg(OH)2 + H+ + Cl- = HgClOH + H2O
+	log_k	10.444
+	delta_h	-42.72	kJ
+	-gamma	0	0
+		#                  Id:	3611805
+		#        log K source:	NIST46.3                      
+		#      Delta H source:	NIST46.3                      
+		#T and ionic strength:	 1.00 25.0
+Cu+2 + Cl- = CuCl+
+	log_k	0.2
+	delta_h	8.3	kJ
+	-gamma	4	0
+		#                  Id:	2311800
+		#        log K source:	NIST46.3                      
+		#      Delta H source:	NIST46.3                      
+		#T and ionic strength:	 0.00 25.0
+Cu+2 + 2Cl- = CuCl2
+	log_k	-0.26
+	delta_h	44.183	kJ
+	-gamma	0	0
+		#                  Id:	2311801
+		#        log K source:	SCD3.02 (1989 IPa)            
+		#      Delta H source:	MTQ3.11                       
+		#T and ionic strength:	 0.00 25.0
+Cu+2 + 3Cl- = CuCl3-
+	log_k	-2.29
+	delta_h	57.279	kJ
+	-gamma	4	0
+		#                  Id:	2311802
+		#        log K source:	MTQ3.11                       
+		#      Delta H source:	MTQ3.11                       
+		#T and ionic strength:	          
+Cu+2 + 4Cl- = CuCl4-2
+	log_k	-4.59
+	delta_h	32.5515	kJ
+	-gamma	5	0
+		#                  Id:	2311803
+		#        log K source:	MTQ3.11                       
+		#      Delta H source:	MTQ3.11                       
+		#T and ionic strength:	          
+Cu+ + 2Cl- = CuCl2-
+	log_k	5.42
+	delta_h	-1.7573	kJ
+	-gamma	4	0
+		#                  Id:	2301800
+		#        log K source:	NIST46.3                      
+		#      Delta H source:	MTQ3.11                       
+		#T and ionic strength:	 0.00 25.0
+Cu+ + 3Cl- = CuCl3-2
+	log_k	4.75
+	delta_h	1.0878	kJ
+	-gamma	5	0
+		#                  Id:	2301801
+		#        log K source:	NIST46.3                      
+		#      Delta H source:	MTQ3.11                       
+		#T and ionic strength:	 0.00 25.0
+Cu+ + Cl- = CuCl
+	log_k	3.1
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	2301802
+		#        log K source:	NIST46.4                      
+		#      Delta H source:	MTQ3.11                       
+		#T and ionic strength:	 0.00 25.0
+Ag+ + Cl- = AgCl
+	log_k	3.31
+	delta_h	-12	kJ
+	-gamma	0	0
+		#                  Id:	201800
+		#        log K source:	NIST46.3                      
+		#      Delta H source:	NIST46.3                      
+		#T and ionic strength:	 0.00 25.0
+Ag+ + 2Cl- = AgCl2-
+	log_k	5.25
+	delta_h	-16	kJ
+	-gamma	0	0
+		#                  Id:	201801
+		#        log K source:	NIST46.3                      
+		#      Delta H source:	NIST46.3                      
+		#T and ionic strength:	 0.00 25.0
+Ag+ + 3Cl- = AgCl3-2
+	log_k	5.2
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	201802
+		#        log K source:	NIST46.3                      
+		#      Delta H source:	MTQ3.11                       
+		#T and ionic strength:	 0.00 25.0
+Ag+ + 4Cl- = AgCl4-3
+	log_k	5.51
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	201803
+		#        log K source:	MTQ3.11                       
+		#      Delta H source:	MTQ3.11                       
+		#T and ionic strength:	          
+Ni+2 + Cl- = NiCl+
+	log_k	0.408
+	delta_h	2	kJ
+	-gamma	0	0
+		#                  Id:	5401800
+		#        log K source:	NIST46.3                      
+		#      Delta H source:	NIST46.3                      
+		#T and ionic strength:	 1.00 25.0
+Ni+2 + 2Cl- = NiCl2
+	log_k	-1.89
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	5401801
+		#        log K source:	SCD3.02 (1989 IPa)            
+		#      Delta H source:	MTQ3.11                       
+		#T and ionic strength:	 0.00 25.0
+Co+2 + Cl- = CoCl+
+	log_k	0.539
+	delta_h	2	kJ
+	-gamma	0	0
+		#                  Id:	2001800
+		#        log K source:	NIST46.4                      
+		#      Delta H source:	NIST46.4                      
+		#T and ionic strength:	 0.50 25.0
+Co+3 + Cl- = CoCl+2
+	log_k	2.3085
+	delta_h	16	kJ
+	-gamma	0	0
+		#                  Id:	2011800
+		#        log K source:	NIST46.4                      
+		#      Delta H source:	NIST46.4                      
+		#T and ionic strength:	 0.50 25.0
+Fe+3 + Cl- = FeCl+2
+	log_k	1.48
+	delta_h	23	kJ
+	-gamma	5	0
+		#                  Id:	2811800
+		#        log K source:	NIST46.3                      
+		#      Delta H source:	NIST46.3                      
+		#T and ionic strength:	 0.00 25.0
+Fe+3 + 2Cl- = FeCl2+
+	log_k	2.13
+	delta_h	0	kJ
+	-gamma	5	0
+		#                  Id:	2811801
+		#        log K source:	NIST46.3                      
+		#      Delta H source:	MTQ3.11                       
+		#T and ionic strength:	 0.00 25.0
+Fe+3 + 3Cl- = FeCl3
+	log_k	1.13
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	2811802
+		#        log K source:	Nord90                        
+		#      Delta H source:	MTQ3.11                       
+		#T and ionic strength:	 0.00 25.0
+Mn+2 + Cl- = MnCl+
+	log_k	0.1
+	delta_h	0	kJ
+	-gamma	5	0
+		#                  Id:	4701800
+		#        log K source:	NIST46.3                      
+		#      Delta H source:	MTQ3.11                       
+		#T and ionic strength:	 0.00 20.0
+Mn+2 + 2Cl- = MnCl2
+	log_k	0.25
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	4701801
+		#        log K source:	Nord90                        
+		#      Delta H source:	MTQ3.11                       
+		#T and ionic strength:	 0.00 25.0
+Mn+2 + 3Cl- = MnCl3-
+	log_k	-0.31
+	delta_h	0	kJ
+	-gamma	5	0
+		#                  Id:	4701802
+		#        log K source:	Nord90                        
+		#      Delta H source:	MTQ3.11                       
+		#T and ionic strength:	 0.00 25.0
+Cr(OH)2+ + 2H+ + Cl- = CrCl+2 + 2H2O
+	log_k	9.6808
+	delta_h	-103.62	kJ
+	-gamma	0	0
+		#                  Id:	2111800
+		#        log K source:	NIST46.3                      
+		#      Delta H source:	NIST46.3                      
+		#T and ionic strength:	 1.00 25.0
+Cr(OH)2+ + 2Cl- + 2H+ = CrCl2+ + 2H2O
+	log_k	8.658
+	delta_h	-39.2208	kJ
+	-gamma	0	0
+		#                  Id:	2111801
+		#        log K source:	MTQ3.11                       
+		#      Delta H source:	MTQ3.11                       
+		#T and ionic strength:	          
+Cr(OH)2+ + 2Cl- + H+ = CrOHCl2 + H2O
+	log_k	2.9627
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	2111802
+		#        log K source:	MTQ3.11                       
+		#      Delta H source:	MTQ3.11                       
+		#T and ionic strength:	          
+VO+2 + Cl- = VOCl+
+	log_k	0.448
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	9021800
+		#        log K source:	NIST46.3                      
+		#      Delta H source:	MTQ3.11                       
+		#T and ionic strength:	 1.00 20.0
+U+4 + Cl- = UCl+3
+	log_k	1.7
+	delta_h	-20	kJ
+	-gamma	0	0
+		#                  Id:	8911800
+		#        log K source:	NIST46.3                      
+		#      Delta H source:	NIST46.3                      
+		#T and ionic strength:	 0.00 25.0
+UO2+2 + Cl- = UO2Cl+
+	log_k	0.21
+	delta_h	16	kJ
+	-gamma	0	0
+		#                  Id:	8931800
+		#        log K source:	NIST46.3                      
+		#      Delta H source:	NIST46.3                      
+		#T and ionic strength:	 0.00 25.0
+Be+2 + Cl- = BeCl+
+	log_k	0.2009
+	delta_h	0	kJ
+	-gamma	5	0
+		#                  Id:	1101801
+		#        log K source:	NIST46.4                      
+		#      Delta H source:	MTQ3.11                       
+		#T and ionic strength:	 0.70 20.0
+Sn(OH)2 + 2H+ + Br- = SnBr+ + 2H2O
+	log_k	8.254
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	7901301
+		#        log K source:	NIST46.4                      
+		#      Delta H source:	NIST46.4                      
+		#T and ionic strength:	 0.00 25.0
+Sn(OH)2 + 2H+ + 2Br- = SnBr2 + 2H2O
+	log_k	8.794
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	7901302
+		#        log K source:	NIST46.4                      
+		#      Delta H source:	NIST46.4                      
+		#T and ionic strength:	 0.00 25.0
+Sn(OH)2 + 2H+ + 3Br- = SnBr3- + 2H2O
+	log_k	7.48
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	7901303
+		#        log K source:	NIST46.4                      
+		#      Delta H source:	NIST46.4                      
+		#T and ionic strength:	 3.00 25.0
+Pb+2 + Br- = PbBr+
+	log_k	1.7
+	delta_h	8	kJ
+	-gamma	0	0
+		#                  Id:	6001300
+		#        log K source:	NIST46.3                      
+		#      Delta H source:	NIST46.3                      
+		#T and ionic strength:	 0.00 25.0
+Pb+2 + 2Br- = PbBr2
+	log_k	2.6
+	delta_h	-4	kJ
+	-gamma	0	0
+		#                  Id:	6001301
+		#        log K source:	NIST46.3                      
+		#      Delta H source:	NIST46.3                      
+		#T and ionic strength:	 0.00 25.0
+Tl+ + Br- = TlBr
+	log_k	0.91
+	delta_h	-12	kJ
+	-gamma	0	0
+		#                  Id:	8701300
+		#        log K source:	NIST46.3                      
+		#      Delta H source:	NIST46.3                      
+		#T and ionic strength:	 0.00 25.0
+Tl+ + 2Br- = TlBr2-
+	log_k	-0.384
+	delta_h	12.36	kJ
+	-gamma	0	0
+		#                  Id:	8701301
+		#        log K source:	NIST46.3                      
+		#      Delta H source:	NIST2.1.1                     
+		#T and ionic strength:	 4.00 25.0
+Tl+ + Br- + Cl- = TlBrCl-
+	log_k	0.8165
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	8701302
+		#        log K source:	MTQ3.11                       
+		#      Delta H source:	MTQ3.11                       
+		#T and ionic strength:	          
+Tl+ + I- + Br- = TlIBr-
+	log_k	2.185
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	8703802
+		#        log K source:	MTQ3.11                       
+		#      Delta H source:	MTQ3.11                       
+		#T and ionic strength:	          
+Tl(OH)3 + 3H+ + Br- = TlBr+2 + 3H2O
+	log_k	12.803
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	8711300
+		#        log K source:	NIST46.3                      
+		#      Delta H source:	MTQ3.11                       
+		#T and ionic strength:	 1.00 25.0
+Tl(OH)3 + 3H+ + 2Br- = TlBr2+ + 3H2O
+	log_k	20.711
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	8711301
+		#        log K source:	NIST46.3                      
+		#      Delta H source:	MTQ3.11                       
+		#T and ionic strength:	 1.00 25.0
+Tl(OH)3 + 3Br- + 3H+ = TlBr3 + 3H2O
+	log_k	27.0244
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	8711302
+		#        log K source:	MTQ3.11                       
+		#      Delta H source:	MTQ3.11                       
+		#T and ionic strength:	          
+Tl(OH)3 + 4Br- + 3H+ = TlBr4- + 3H2O
+	log_k	31.1533
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	8711303
+		#        log K source:	MTQ3.11                       
+		#      Delta H source:	MTQ3.11                       
+		#T and ionic strength:	          
+Zn+2 + Br- = ZnBr+
+	log_k	-0.07
+	delta_h	1	kJ
+	-gamma	0	0
+		#                  Id:	9501300
+		#        log K source:	NIST46.3                      
+		#      Delta H source:	NIST46.3                      
+		#T and ionic strength:	 0.00 25.0
+Zn+2 + 2Br- = ZnBr2
+	log_k	-0.98
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	9501301
+		#        log K source:	MTQ3.11                       
+		#      Delta H source:	MTQ3.11                       
+		#T and ionic strength:	          
+Cd+2 + Br- = CdBr+
+	log_k	2.15
+	delta_h	-3	kJ
+	-gamma	0	0
+		#                  Id:	1601300
+		#        log K source:	NIST46.3                      
+		#      Delta H source:	NIST46.3                      
+		#T and ionic strength:	 0.00 25.0
+Cd+2 + 2Br- = CdBr2
+	log_k	3
+	delta_h	-3	kJ
+	-gamma	0	0
+		#                  Id:	1601301
+		#        log K source:	NIST46.3                      
+		#      Delta H source:	NIST46.3                      
+		#T and ionic strength:	 0.00 25.0
+Hg(OH)2 + 2H+ + Br- = HgBr+ + 2H2O
+	log_k	15.803
+	delta_h	-81.92	kJ
+	-gamma	0	0
+		#                  Id:	3611301
+		#        log K source:	NIST46.3                      
+		#      Delta H source:	NIST46.3                      
+		#T and ionic strength:	 0.50 25.0
+Hg(OH)2 + 2H+ + 2Br- = HgBr2 + 2H2O
+	log_k	24.2725
+	delta_h	-127.12	kJ
+	-gamma	0	0
+		#                  Id:	3611302
+		#        log K source:	NIST46.3                      
+		#      Delta H source:	NIST46.3                      
+		#T and ionic strength:	 0.50 25.0
+Hg(OH)2 + 2H+ + 3Br- = HgBr3- + 2H2O
+	log_k	26.7025
+	delta_h	-138.82	kJ
+	-gamma	0	0
+		#                  Id:	3611303
+		#        log K source:	NIST46.3                      
+		#      Delta H source:	NIST46.3                      
+		#T and ionic strength:	 0.50 25.0
+Hg(OH)2 + 2H+ + 4Br- = HgBr4-2 + 2H2O
+	log_k	27.933
+	delta_h	-153.72	kJ
+	-gamma	0	0
+		#                  Id:	3611304
+		#        log K source:	NIST46.3                      
+		#      Delta H source:	NIST46.3                      
+		#T and ionic strength:	 0.50 25.0
+Hg(OH)2 + Br- + Cl- + 2H+ = HgBrCl + 2H2O
+	log_k	22.1811
+	delta_h	-113.77	kJ
+	-gamma	0	0
+		#                  Id:	3611305
+		#        log K source:	NIST2.1.1                     
+		#      Delta H source:	NIST2.1.1                     
+		#T and ionic strength:	          
+Hg(OH)2 + Br- + I- + 2H+ = HgBrI + 2H2O
+	log_k	27.3133
+	delta_h	-151.27	kJ
+	-gamma	0	0
+		#                  Id:	3611306
+		#        log K source:	NIST2.1.1                     
+		#      Delta H source:	NIST2.1.1                     
+		#T and ionic strength:	          
+Hg(OH)2 + Br- + 3I- + 2H+ = HgBrI3-2 + 2H2O
+	log_k	34.2135
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	3611307
+		#        log K source:	MTQ3.11                       
+		#      Delta H source:	MTQ3.11                       
+		#T and ionic strength:	          
+Hg(OH)2 + 2Br- + 2I- + 2H+ = HgBr2I2-2 + 2H2O
+	log_k	32.3994
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	3611308
+		#        log K source:	MTQ3.11                       
+		#      Delta H source:	MTQ3.11                       
+		#T and ionic strength:	          
+Hg(OH)2 + 3Br- + I- + 2H+ = HgBr3I-2 + 2H2O
+	log_k	30.1528
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	3611309
+		#        log K source:	MTQ3.11                       
+		#      Delta H source:	MTQ3.11                       
+		#T and ionic strength:	          
+Hg(OH)2 + H+ + Br- = HgBrOH + H2O
+	log_k	12.433
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	3613301
+		#        log K source:	NIST46.3                      
+		#      Delta H source:	MTQ3.11                       
+		#T and ionic strength:	 0.50 25.0
+Ag+ + Br- = AgBr
+	log_k	4.6
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	201300
+		#        log K source:	NIST46.3                      
+		#      Delta H source:	MTQ3.11                       
+		#T and ionic strength:	 0.00 25.0
+Ag+ + 2Br- = AgBr2-
+	log_k	7.5
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	201301
+		#        log K source:	NIST46.3                      
+		#      Delta H source:	MTQ3.11                       
+		#T and ionic strength:	 0.00 25.0
+Ag+ + 3Br- = AgBr3-2
+	log_k	8.1
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	201302
+		#        log K source:	NIST46.3                      
+		#      Delta H source:	MTQ3.11                       
+		#T and ionic strength:	 0.00 25.0
+Ni+2 + Br- = NiBr+
+	log_k	0.5
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	5401300
+		#        log K source:	MTQ3.11                       
+		#      Delta H source:	MTQ3.11                       
+		#T and ionic strength:	          
+Cr(OH)2+ + Br- + 2H+ = CrBr+2 + 2H2O
+	log_k	7.5519
+	delta_h	-46.9068	kJ
+	-gamma	0	0
+		#                  Id:	2111300
+		#        log K source:	MTQ3.11                       
+		#      Delta H source:	MTQ3.11                       
+		#T and ionic strength:	          
+Be+2 + Br- = BeBr+
+	log_k	0.1009
+	delta_h	0	kJ
+	-gamma	5	0
+		#                  Id:	1101301
+		#        log K source:	NIST46.4                      
+		#      Delta H source:	MTQ3.11                       
+		#T and ionic strength:	 0.70 20.0
+Pb+2 + I- = PbI+
+	log_k	2
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	6003800
+		#        log K source:	NIST46.3                      
+		#      Delta H source:	MTQ3.11                       
+		#T and ionic strength:	 0.00 25.0
+Pb+2 + 2I- = PbI2
+	log_k	3.2
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	6003801
+		#        log K source:	NIST46.3                      
+		#      Delta H source:	MTQ3.11                       
+		#T and ionic strength:	 0.00 25.0
+Tl+ + I- = TlI
+	log_k	1.4279
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	8703800
+		#        log K source:	MTQ3.11                       
+		#      Delta H source:	MTQ3.11                       
+		#T and ionic strength:	          
+Tl+ + 2I- = TlI2-
+	log_k	1.8588
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	8703801
+		#        log K source:	MTQ3.11                       
+		#      Delta H source:	MTQ3.11                       
+		#T and ionic strength:	          
+Tl(OH)3 + 4I- + 3H+ = TlI4- + 3H2O
+	log_k	34.7596
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	8713800
+		#        log K source:	MTQ3.11                       
+		#      Delta H source:	MTQ3.11                       
+		#T and ionic strength:	          
+Zn+2 + I- = ZnI+
+	log_k	-2.0427
+	delta_h	-4	kJ
+	-gamma	0	0
+		#                  Id:	9503800
+		#        log K source:	NIST46.3                      
+		#      Delta H source:	NIST46.3                      
+		#T and ionic strength:	 3.00 25.0
+Zn+2 + 2I- = ZnI2
+	log_k	-1.69
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	9503801
+		#        log K source:	MTQ3.11                       
+		#      Delta H source:	MTQ3.11                       
+		#T and ionic strength:	          
+Cd+2 + I- = CdI+
+	log_k	2.28
+	delta_h	-9.6	kJ
+	-gamma	0	0
+		#                  Id:	1603800
+		#        log K source:	NIST46.3                      
+		#      Delta H source:	NIST46.3                      
+		#T and ionic strength:	 0.00 25.0
+Cd+2 + 2I- = CdI2
+	log_k	3.92
+	delta_h	-12	kJ
+	-gamma	0	0
+		#                  Id:	1603801
+		#        log K source:	NIST46.3                      
+		#      Delta H source:	NIST46.3                      
+		#T and ionic strength:	 0.00 25.0
+Hg(OH)2 + 2H+ + I- = HgI+ + 2H2O
+	log_k	19.603
+	delta_h	-111.22	kJ
+	-gamma	0	0
+		#                  Id:	3613801
+		#        log K source:	NIST46.4                      
+		#      Delta H source:	NIST46.4                      
+		#T and ionic strength:	 0.50 25.0
+Hg(OH)2 + 2H+ + 2I- = HgI2 + 2H2O
+	log_k	30.8225
+	delta_h	-182.72	kJ
+	-gamma	0	0
+		#                  Id:	3613802
+		#        log K source:	NIST46.4                      
+		#      Delta H source:	NIST46.4                      
+		#T and ionic strength:	 0.50 25.0
+Hg(OH)2 + 2H+ + 3I- = HgI3- + 2H2O
+	log_k	34.6025
+	delta_h	-194.22	kJ
+	-gamma	0	0
+		#                  Id:	3613803
+		#        log K source:	NIST46.4                      
+		#      Delta H source:	NIST2.1.1                     
+		#T and ionic strength:	 0.50 25.0
+Hg(OH)2 + 2H+ + 4I- = HgI4-2 + 2H2O
+	log_k	36.533
+	delta_h	-220.72	kJ
+	-gamma	0	0
+		#                  Id:	3613804
+		#        log K source:	NIST46.4                      
+		#      Delta H source:	NIST46.4                      
+		#T and ionic strength:	 0.50 25.0
+Ag+ + I- = AgI
+	log_k	6.6
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	203800
+		#        log K source:	NIST46.3                      
+		#      Delta H source:	MTQ3.11                       
+		#T and ionic strength:	 0.00 18.0
+Ag+ + 2I- = AgI2-
+	log_k	11.7
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	203801
+		#        log K source:	NIST46.3                      
+		#      Delta H source:	MTQ3.11                       
+		#T and ionic strength:	 0.00 18.0
+Ag+ + 3I- = AgI3-2
+	log_k	12.6
+	delta_h	-122	kJ
+	-gamma	0	0
+		#                  Id:	203802
+		#        log K source:	NIST46.3                      
+		#      Delta H source:	NIST46.3                      
+		#T and ionic strength:	 0.00 25.0
+Ag+ + 4I- = AgI4-3
+	log_k	14.229
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	203803
+		#        log K source:	NIST46.3                      
+		#      Delta H source:	MTQ3.11                       
+		#T and ionic strength:	 2.00 25.0
+Cr(OH)2+ + I- + 2H+ = CrI+2 + 2H2O
+	log_k	4.8289
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	2113800
+		#        log K source:	MTQ3.11                       
+		#      Delta H source:	MTQ3.11                       
+		#T and ionic strength:	          
+H+ + HS- = H2S
+	log_k	7.02
+	delta_h	-22	kJ
+	-gamma	0	0
+		#                  Id:	3307300
+		#        log K source:	NIST46.3                      
+		#      Delta H source:	NIST46.3                      
+		#T and ionic strength:	 0.00 25.0
+Pb+2 + 2HS- = Pb(HS)2
+	log_k	15.27
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	6007300
+		#        log K source:	MTQ3.11                       
+		#      Delta H source:	MTQ3.11                       
+		#T and ionic strength:	          
+Pb+2 + 3HS- = Pb(HS)3-
+	log_k	16.57
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	6007301
+		#        log K source:	MTQ3.11                       
+		#      Delta H source:	MTQ3.11                       
+		#T and ionic strength:	          
+Tl+ + HS- = TlHS
+	log_k	2.474
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	8707300
+		#        log K source:	NIST46.3                      
+		#      Delta H source:	MTQ3.11                       
+		#T and ionic strength:	 1.00 25.0
+2Tl+ + HS- = Tl2HS+
+	log_k	5.974
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	8707301
+		#        log K source:	NIST46.3                      
+		#      Delta H source:	MTQ3.11                       
+		#T and ionic strength:	 1.00 25.0
+2Tl+ + 3HS- + H2O = Tl2OH(HS)3-2 + H+
+	log_k	1.0044
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	8707302
+		#        log K source:	MTQ3.11                       
+		#      Delta H source:	MTQ3.11                       
+		#T and ionic strength:	          
+2Tl+ + 2HS- + 2H2O = Tl2(OH)2(HS)2-2 + 2H+
+	log_k	-11.0681
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	8707303
+		#        log K source:	MTQ3.11                       
+		#      Delta H source:	MTQ3.11                       
+		#T and ionic strength:	          
+Zn+2 + 2HS- = Zn(HS)2
+	log_k	12.82
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	9507300
+		#        log K source:	DHa1993                       
+		#      Delta H source:	MTQ3.11                       
+		#T and ionic strength:	 0.00 25.0
+Zn+2 + 3HS- = Zn(HS)3-
+	log_k	16.1
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	9507301
+		#        log K source:	MTQ3.11                       
+		#      Delta H source:	MTQ3.11                       
+		#T and ionic strength:	          
+Zn+2 + 3HS- = ZnS(HS)2-2 + H+
+	log_k	6.12
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	9507302
+		#        log K source:	DHa1993                       
+		#      Delta H source:	MTQ3.11                       
+		#T and ionic strength:	 0.00 25.0
+Zn+2 + 2HS- + 2HS- = Zn(HS)4-2
+	log_k	14.64
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	9507303
+		#        log K source:	DHa1993                       
+		#      Delta H source:	MTQ3.11                       
+		#T and ionic strength:	 0.00 25.0
+Zn+2 + 2HS- = ZnS(HS)- + H+
+	log_k	6.81
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	9507304
+		#        log K source:	DHa1993                       
+		#      Delta H source:	MTQ3.11                       
+		#T and ionic strength:	 0.00 25.0
+Cd+2 + HS- = CdHS+
+	log_k	8.008
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	1607300
+		#        log K source:	NIST46.3                      
+		#      Delta H source:	MTQ3.11                       
+		#T and ionic strength:	 1.00 25.0
+Cd+2 + 2HS- = Cd(HS)2
+	log_k	15.212
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	1607301
+		#        log K source:	NIST46.3                      
+		#      Delta H source:	MTQ3.11                       
+		#T and ionic strength:	 1.00 25.0
+Cd+2 + 3HS- = Cd(HS)3-
+	log_k	17.112
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	1607302
+		#        log K source:	NIST46.3                      
+		#      Delta H source:	MTQ3.11                       
+		#T and ionic strength:	 1.00 25.0
+Cd+2 + 4HS- = Cd(HS)4-2
+	log_k	19.308
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	1607303
+		#        log K source:	NIST46.3                      
+		#      Delta H source:	MTQ3.11                       
+		#T and ionic strength:	 1.00 25.0
+Hg(OH)2 + 2HS- = HgS2-2 + 2H2O
+	log_k	29.414
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	3617300
+		#        log K source:	NIST46.4                      
+		#      Delta H source:	MTQ3.11                       
+		#T and ionic strength:	 1.00 20.0
+Hg(OH)2 + 2H+ + 2HS- = Hg(HS)2 + 2H2O
+	log_k	44.516
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	3617301
+		#        log K source:	NIST46.3                      
+		#      Delta H source:	MTQ3.11                       
+		#T and ionic strength:	 1.00 20.0
+Hg(OH)2 + H+ + 2HS- = HgHS2- + 2H2O
+	log_k	38.122
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	3617302
+		#        log K source:	NIST46.4                      
+		#      Delta H source:	MTQ3.11                       
+		#T and ionic strength:	 1.00 20.0
+Cu+2 + 3HS- = Cu(HS)3-
+	log_k	25.899
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	2317300
+		#        log K source:	MTQ3.11                       
+		#      Delta H source:	MTQ3.11                       
+		#T and ionic strength:	          
+Ag+ + HS- = AgHS
+	log_k	13.8145
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	207300
+		#        log K source:	NIST46.3                      
+		#      Delta H source:	MTQ3.11                       
+		#T and ionic strength:	 0.10 20.0
+Ag+ + 2HS- = Ag(HS)2-
+	log_k	17.9145
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	207301
+		#        log K source:	NIST46.3                      
+		#      Delta H source:	MTQ3.11                       
+		#T and ionic strength:	 0.10 20.0
+Fe+2 + 2HS- = Fe(HS)2
+	log_k	8.95
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	2807300
+		#        log K source:	MTQ3.11                       
+		#      Delta H source:	MTQ3.11                       
+		#T and ionic strength:	          
+Fe+2 + 3HS- = Fe(HS)3-
+	log_k	10.987
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	2807301
+		#        log K source:	MTQ3.11                       
+		#      Delta H source:	MTQ3.11                       
+		#T and ionic strength:	          
+HS- = S2-2 + H+
+	log_k	-11.7828
+	delta_h	46.4	kJ
+	-gamma	0	0
+	-no_check
+		#                  Id:	7317300
+		#        log K source:	NIST2.1.1                     
+		#      Delta H source:	NIST2.1.1                     
+		#T and ionic strength:	          
+HS- = S3-2 + H+
+	log_k	-10.7667
+	delta_h	42.2	kJ
+	-gamma	0	0
+	-no_check
+		#                  Id:	7317301
+		#        log K source:	NIST2.1.1                     
+		#      Delta H source:	NIST2.1.1                     
+		#T and ionic strength:	          
+HS- = S4-2 + H+
+	log_k	-9.9608
+	delta_h	39.3	kJ
+	-gamma	0	0
+	-no_check
+		#                  Id:	7317302
+		#        log K source:	NIST2.1.1                     
+		#      Delta H source:	NIST2.1.1                     
+		#T and ionic strength:	          
+HS- = S5-2 + H+
+	log_k	-9.3651
+	delta_h	37.6	kJ
+	-gamma	0	0
+	-no_check
+		#                  Id:	7317303
+		#        log K source:	NIST2.1.1                     
+		#      Delta H source:	NIST2.1.1                     
+		#T and ionic strength:	          
+HS- = S6-2 + H+
+	log_k	-9.881
+	delta_h	0	kJ
+	-gamma	0	0
+	-no_check
+		#                  Id:	7317304
+		#        log K source:	MTQ3.11                       
+		#      Delta H source:	MTQ3.11                       
+		#T and ionic strength:	          
+2Sb(OH)3 + 4HS- + 2H+ = Sb2S4-2 + 6H2O
+	log_k	49.3886
+	delta_h	-321.78	kJ
+	-gamma	0	0
+		#                  Id:	7407300
+		#        log K source:	NIST2.1.1                     
+		#      Delta H source:	NIST2.1.1                     
+		#T and ionic strength:	          
+Cu+ + 2HS- = Cu(S4)2-3 + 2H+
+	log_k	3.39
+	delta_h	0	kJ
+	-gamma	23	0
+	-no_check
+		#                  Id:	2307300
+		#        log K source:	MTQ3.11                       
+		#      Delta H source:	MTQ3.11                       
+		#T and ionic strength:	          
+Cu+ + 2HS- = CuS4S5-3 + 2H+
+	log_k	2.66
+	delta_h	0	kJ
+	-gamma	25	0
+	-no_check
+		#                  Id:	2307301
+		#        log K source:	MTQ3.11                       
+		#      Delta H source:	MTQ3.11                       
+		#T and ionic strength:	          
+Ag+ + 2HS- = Ag(S4)2-3 + 2H+
+	log_k	0.991
+	delta_h	0	kJ
+	-gamma	22	0
+	-no_check
+		#                  Id:	207302
+		#        log K source:	MTQ3.11                       
+		#      Delta H source:	MTQ3.11                       
+		#T and ionic strength:	          
+Ag+ + 2HS- = AgS4S5-3 + 2H+
+	log_k	0.68
+	delta_h	0	kJ
+	-gamma	24	0
+	-no_check
+		#                  Id:	207303
+		#        log K source:	MTQ3.11                       
+		#      Delta H source:	MTQ3.11                       
+		#T and ionic strength:	          
+Ag+ + 2HS- = Ag(HS)S4-2 + H+
+	log_k	10.431
+	delta_h	0	kJ
+	-gamma	15	0
+	-no_check
+		#                  Id:	207304
+		#        log K source:	MTQ3.11                       
+		#      Delta H source:	MTQ3.11                       
+		#T and ionic strength:	          
+H+ + SO4-2 = HSO4-
+	log_k	1.99
+	delta_h	22	kJ
+	-gamma	4.5	0
+		#                  Id:	3307320
+		#        log K source:	NIST46.3                      
+		#      Delta H source:	NIST46.3                      
+		#T and ionic strength:	 0.00 25.0
+NH4+ + SO4-2 = NH4SO4-
+	log_k	1.03
+	delta_h	0	kJ
+	-gamma	5	0
+		#                  Id:	4907320
+		#        log K source:	NIST46.3                      
+		#      Delta H source:	MTQ3.11                       
+		#T and ionic strength:	 0.00 25.0
+Pb+2 + SO4-2 = PbSO4
+	log_k	2.69
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	6007320
+		#        log K source:	NIST46.3                      
+		#      Delta H source:	MTQ3.11                       
+		#T and ionic strength:	 0.00 25.0
+Pb+2 + 2SO4-2 = Pb(SO4)2-2
+	log_k	3.47
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	6007321
+		#        log K source:	SCD3.02 (1960 RKa)            
+		#      Delta H source:	MTQ3.11                       
+		#T and ionic strength:	 0.00 25.0
+Al+3 + SO4-2 = AlSO4+
+	log_k	3.89
+	delta_h	28	kJ
+	-gamma	4.5	0
+		#                  Id:	307320
+		#        log K source:	NIST46.3                      
+		#      Delta H source:	NIST46.3                      
+		#T and ionic strength:	 0.00 25.0
+Al+3 + 2SO4-2 = Al(SO4)2-
+	log_k	4.92
+	delta_h	11.9	kJ
+	-gamma	4.5	0
+		#                  Id:	307321
+		#        log K source:	Nord90                        
+		#      Delta H source:	Nord90                        
+		#T and ionic strength:	 0.00 25.0
+Tl+ + SO4-2 = TlSO4-
+	log_k	1.37
+	delta_h	-0.8	kJ
+	-gamma	0	0
+		#                  Id:	8707320
+		#        log K source:	NIST46.3                      
+		#      Delta H source:	NIST46.3                      
+		#T and ionic strength:	 0.00 25.0
+Zn+2 + SO4-2 = ZnSO4
+	log_k	2.34
+	delta_h	6.2	kJ
+	-gamma	0	0
+		#                  Id:	9507320
+		#        log K source:	NIST46.3                      
+		#      Delta H source:	NIST46.3                      
+		#T and ionic strength:	 0.00 25.0
+Zn+2 + 2SO4-2 = Zn(SO4)2-2
+	log_k	3.28
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	9507321
+		#        log K source:	MTQ3.11                       
+		#      Delta H source:	MTQ3.11                       
+		#T and ionic strength:	          
+Cd+2 + SO4-2 = CdSO4
+	log_k	2.37
+	delta_h	8.7	kJ
+	-gamma	0	0
+		#                  Id:	1607320
+		#        log K source:	NIST46.3                      
+		#      Delta H source:	NIST46.3                      
+		#T and ionic strength:	 0.00 25.0
+Cd+2 + 2SO4-2 = Cd(SO4)2-2
+	log_k	3.5
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	1607321
+		#        log K source:	MTQ3.11                       
+		#      Delta H source:	MTQ3.11                       
+		#T and ionic strength:	          
+Hg(OH)2 + 2H+ + SO4-2 = HgSO4 + 2H2O
+	log_k	8.612
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	3617320
+		#        log K source:	NIST46.3                      
+		#      Delta H source:	MTQ3.11                       
+		#T and ionic strength:	 0.50 25.0
+Cu+2 + SO4-2 = CuSO4
+	log_k	2.36
+	delta_h	8.7	kJ
+	-gamma	0	0
+		#                  Id:	2317320
+		#        log K source:	NIST46.3                      
+		#      Delta H source:	NIST46.3                      
+		#T and ionic strength:	 0.00 25.0
+Ag+ + SO4-2 = AgSO4-
+	log_k	1.3
+	delta_h	6.2	kJ
+	-gamma	0	0
+		#                  Id:	207320
+		#        log K source:	NIST46.3                      
+		#      Delta H source:	NIST46.3                      
+		#T and ionic strength:	 0.00 25.0
+Ni+2 + SO4-2 = NiSO4
+	log_k	2.3
+	delta_h	5.8	kJ
+	-gamma	0	0
+		#                  Id:	5407320
+		#        log K source:	NIST46.3                      
+		#      Delta H source:	NIST46.3                      
+		#T and ionic strength:	 0.00 25.0
+Ni+2 + 2SO4-2 = Ni(SO4)2-2
+	log_k	0.82
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	5407321
+		#        log K source:	SCD3.02 (1978 BLa)            
+		#      Delta H source:	MTQ3.11                       
+		#T and ionic strength:	 0.00 25.0
+Co+2 + SO4-2 = CoSO4
+	log_k	2.3
+	delta_h	6.2	kJ
+	-gamma	0	0
+		#                  Id:	2007320
+		#        log K source:	NIST46.4                      
+		#      Delta H source:	NIST46.4                      
+		#T and ionic strength:	 0.00 25.0
+Fe+2 + SO4-2 = FeSO4
+	log_k	2.39
+	delta_h	8	kJ
+	-gamma	0	0
+		#                  Id:	2807320
+		#        log K source:	NIST46.3                      
+		#      Delta H source:	NIST46.3                      
+		#T and ionic strength:	 0.00 25.0
+Fe+3 + SO4-2 = FeSO4+
+	log_k	4.05
+	delta_h	25	kJ
+	-gamma	5	0
+		#                  Id:	2817320
+		#        log K source:	NIST46.3                      
+		#      Delta H source:	NIST46.3                      
+		#T and ionic strength:	 0.00 25.0
+Fe+3 + 2SO4-2 = Fe(SO4)2-
+	log_k	5.38
+	delta_h	19.2	kJ
+	-gamma	0	0
+		#                  Id:	2817321
+		#        log K source:	Nord90                        
+		#      Delta H source:	Nord90                        
+		#T and ionic strength:	 0.00 25.0
+Mn+2 + SO4-2 = MnSO4
+	log_k	2.25
+	delta_h	8.7	kJ
+	-gamma	0	0
+		#                  Id:	4707320
+		#        log K source:	NIST46.3                      
+		#      Delta H source:	NIST46.3                      
+		#T and ionic strength:	 0.00 25.0
+Cr(OH)2+ + 2H+ + SO4-2 = CrSO4+ + 2H2O
+	log_k	12.9371
+	delta_h	-98.62	kJ
+	-gamma	0	0
+		#                  Id:	2117320
+		#        log K source:	NIST46.3                      
+		#      Delta H source:	NIST46.3                      
+		#T and ionic strength:	 1.00 50.0
+Cr(OH)2+ + H+ + SO4-2 = CrOHSO4 + H2O
+	log_k	8.2871
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	2117321
+		#        log K source:	NIST46.3                      
+		#      Delta H source:	MTQ3.11                       
+		#T and ionic strength:	 0.10 25.0
+2Cr(OH)2+ + SO4-2 + 2H+ = Cr2(OH)2SO4+2 + 2H2O
+	log_k	16.155
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	2117323
+		#        log K source:	MTQ3.11                       
+		#      Delta H source:	MTQ3.11                       
+		#T and ionic strength:	          
+2Cr(OH)2+ + 2SO4-2 + 2H+ = Cr2(OH)2(SO4)2 + 2H2O
+	log_k	17.9288
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	2117324
+		#        log K source:	MTQ3.11                       
+		#      Delta H source:	MTQ3.11                       
+		#T and ionic strength:	          
+U+4 + SO4-2 = USO4+2
+	log_k	6.6
+	delta_h	8	kJ
+	-gamma	0	0
+		#                  Id:	8917320
+		#        log K source:	NIST46.3                      
+		#      Delta H source:	NIST46.3                      
+		#T and ionic strength:	 0.00 25.0
+U+4 + 2SO4-2 = U(SO4)2
+	log_k	10.5
+	delta_h	33	kJ
+	-gamma	0	0
+		#                  Id:	8917321
+		#        log K source:	NIST46.3                      
+		#      Delta H source:	NIST46.3                      
+		#T and ionic strength:	 0.00 25.0
+UO2+2 + SO4-2 = UO2SO4
+	log_k	3.18
+	delta_h	20	kJ
+	-gamma	0	0
+		#                  Id:	8937320
+		#        log K source:	NIST46.3                      
+		#      Delta H source:	NIST46.3                      
+		#T and ionic strength:	 0.00 25.0
+UO2+2 + 2SO4-2 = UO2(SO4)2-2
+	log_k	4.3
+	delta_h	38	kJ
+	-gamma	0	0
+		#                  Id:	8937321
+		#        log K source:	NIST46.3                      
+		#      Delta H source:	NIST46.3                      
+		#T and ionic strength:	 0.00 25.0
+V+3 + SO4-2 = VSO4+
+	log_k	2.674
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	9017320
+		#        log K source:	NIST46.3                      
+		#      Delta H source:	MTQ3.11                       
+		#T and ionic strength:	 1.00 25.0
+VO+2 + SO4-2 = VOSO4
+	log_k	2.44
+	delta_h	17	kJ
+	-gamma	0	0
+		#                  Id:	9027320
+		#        log K source:	NIST46.3                      
+		#      Delta H source:	NIST46.3                      
+		#T and ionic strength:	 0.00 25.0
+VO2+ + SO4-2 = VO2SO4-
+	log_k	1.378
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	9037320
+		#        log K source:	NIST46.3                      
+		#      Delta H source:	MTQ3.11                       
+		#T and ionic strength:	 1.00 20.0
+Be+2 + SO4-2 = BeSO4
+	log_k	2.19
+	delta_h	29	kJ
+	-gamma	0	0
+		#                  Id:	1107321
+		#        log K source:	NIST46.4                      
+		#      Delta H source:	NIST46.4                      
+		#T and ionic strength:	 0.00 25.0
+Be+2 + 2SO4-2 = Be(SO4)2-2
+	log_k	2.596
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	1107322
+		#        log K source:	NIST46.4                      
+		#      Delta H source:	MTQ3.11                       
+		#T and ionic strength:	 1.00 25.0
+Mg+2 + SO4-2 = MgSO4
+	log_k	2.26
+	delta_h	5.8	kJ
+	-gamma	0	0
+		#                  Id:	4607320
+		#        log K source:	NIST46.3                      
+		#      Delta H source:	NIST46.3                      
+		#T and ionic strength:	 0.00 25.0
+Ca+2 + SO4-2 = CaSO4
+	log_k	2.36
+	delta_h	7.1	kJ
+	-gamma	0	0
+		#                  Id:	1507320
+		#        log K source:	NIST46.3                      
+		#      Delta H source:	NIST46.3                      
+		#T and ionic strength:	 0.00 25.0
+Sr+2 + SO4-2 = SrSO4
+	log_k	2.3
+	delta_h	8	kJ
+	-gamma	0	0
+		#                  Id:	8007321
+		#        log K source:	NIST46.4                      
+		#      Delta H source:	NIST46.4                      
+		#T and ionic strength:	 0.00 25.0
+Li+ + SO4-2 = LiSO4-
+	log_k	0.64
+	delta_h	0	kJ
+	-gamma	5	0
+		#                  Id:	4407320
+		#        log K source:	NIST46.3                      
+		#      Delta H source:	NIST46.3                      
+		#T and ionic strength:	 0.00 25.0
+Na+ + SO4-2 = NaSO4-
+	log_k	0.73
+	delta_h	1	kJ
+	-gamma	5.4	0
+		#                  Id:	5007320
+		#        log K source:	NIST46.3                      
+		#      Delta H source:	NIST46.3                      
+		#T and ionic strength:	 0.00 25.0
+K+ + SO4-2 = KSO4-
+	log_k	0.85
+	delta_h	4.1	kJ
+	-gamma	5.4	0
+		#                  Id:	4107320
+		#        log K source:	NIST46.3                      
+		#      Delta H source:	NIST46.3                      
+		#T and ionic strength:	 0.00 25.0
+HSe- + H+ = H2Se
+	log_k	3.89
+	delta_h	3.3	kJ
+	-gamma	0	0
+		#                  Id:	3307600
+		#        log K source:	NIST46.3                      
+		#      Delta H source:	NIST2.1.1                     
+		#T and ionic strength:	 0.00 25.0
+2Ag+ + HSe- = Ag2Se + H+
+	log_k	34.911
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	207600
+		#        log K source:	NIST46.3                      
+		#      Delta H source:	MTQ3.11                       
+		#T and ionic strength:	 1.00 25.0
+Ag+ + H2O + 2HSe- = AgOH(Se)2-4 + 3H+
+	log_k	-20.509
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	207601
+		#        log K source:	NIST46.3                      
+		#      Delta H source:	MTQ3.11                       
+		#T and ionic strength:	 1.00 25.0
+Mn+2 + HSe- = MnSe + H+
+	log_k	-5.385
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	4707600
+		#        log K source:	NIST46.3                      
+		#      Delta H source:	MTQ3.11                       
+		#T and ionic strength:	 1.00 25.0
+HSeO3- = SeO3-2 + H+
+	log_k	-8.4
+	delta_h	5.02	kJ
+	-gamma	0	0
+		#                  Id:	3307611
+		#        log K source:	NIST46.3                      
+		#      Delta H source:	NIST46.3                      
+		#T and ionic strength:	 0.00 25.0
+HSeO3- + H+ = H2SeO3
+	log_k	2.63
+	delta_h	6.2	kJ
+	-gamma	0	0
+		#                  Id:	3307610
+		#        log K source:	NIST46.3                      
+		#      Delta H source:	NIST46.3                      
+		#T and ionic strength:	 0.00 25.0
+Cd+2 + 2HSeO3- = Cd(SeO3)2-2 + 2H+
+	log_k	-10.884
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	1607610
+		#        log K source:	NIST46.4                      
+		#      Delta H source:	MTQ3.11                       
+		#T and ionic strength:	 1.00 25.0
+Ag+ + HSeO3- = AgSeO3- + H+
+	log_k	-5.592
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	207610
+		#        log K source:	NIST46.3                      
+		#      Delta H source:	MTQ3.11                       
+		#T and ionic strength:	 1.00 25.0
+Ag+ + 2HSeO3- = Ag(SeO3)2-3 + 2H+
+	log_k	-13.04
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	207611
+		#        log K source:	NIST46.3                      
+		#      Delta H source:	MTQ3.11                       
+		#T and ionic strength:	 1.00 25.0
+Fe+3 + HSeO3- = FeHSeO3+2
+	log_k	3.422
+	delta_h	25	kJ
+	-gamma	0	0
+		#                  Id:	2817610
+		#        log K source:	NIST46.3                      
+		#      Delta H source:	NIST46.3                      
+		#T and ionic strength:	 1.00 25.0
+SeO4-2 + H+ = HSeO4-
+	log_k	1.7
+	delta_h	23	kJ
+	-gamma	0	0
+		#                  Id:	3307620
+		#        log K source:	NIST46.4                      
+		#      Delta H source:	NIST46.4                      
+		#T and ionic strength:	 0.00 25.0
+Zn+2 + SeO4-2 = ZnSeO4
+	log_k	2.19
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	9507620
+		#        log K source:	NIST46.4                      
+		#      Delta H source:	MTQ3.11                       
+		#T and ionic strength:	 0.00 25.0
+Zn+2 + 2SeO4-2 = Zn(SeO4)2-2
+	log_k	2.196
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	9507621
+		#        log K source:	NIST46.4                      
+		#      Delta H source:	MTQ3.11                       
+		#T and ionic strength:	 1.00 25.0
+Cd+2 + SeO4-2 = CdSeO4
+	log_k	2.27
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	1607620
+		#        log K source:	NIST46.4                      
+		#      Delta H source:	MTQ3.11                       
+		#T and ionic strength:	 0.00 25.0
+Ni+2 + SeO4-2 = NiSeO4
+	log_k	2.67
+	delta_h	14	kJ
+	-gamma	0	0
+		#                  Id:	5407620
+		#        log K source:	NIST46.4                      
+		#      Delta H source:	NIST46.4                      
+		#T and ionic strength:	 0.00 25.0
+Co+2 + SeO4-2 = CoSeO4
+	log_k	2.7
+	delta_h	12	kJ
+	-gamma	0	0
+		#                  Id:	2007621
+		#        log K source:	NIST46.4                      
+		#      Delta H source:	NIST46.4                      
+		#T and ionic strength:	 0.00 25.0
+Mn+2 + SeO4-2 = MnSeO4
+	log_k	2.43
+	delta_h	14	kJ
+	-gamma	0	0
+		#                  Id:	4707620
+		#        log K source:	NIST46.4                      
+		#      Delta H source:	NIST46.4                      
+		#T and ionic strength:	 0.00 25.0
+NH4+ = NH3 + H+
+	log_k	-9.244
+	delta_h	-52	kJ
+	-gamma	0	0
+		#                  Id:	3304900
+		#        log K source:	NIST46.3                      
+		#      Delta H source:	NIST46.3                      
+		#T and ionic strength:	 0.00 25.0
+Ag+ + NH4+ = AgNH3+ + H+
+	log_k	-5.934
+	delta_h	-72	kJ
+	-gamma	0	0
+		#                  Id:	204901
+		#        log K source:	NIST46.4                      
+		#      Delta H source:	NIST46.4                      
+		#T and ionic strength:	 0.00 25.0
+Ag+ + 2NH4+ = Ag(NH3)2+ + 2H+
+	log_k	-11.268
+	delta_h	-160	kJ
+	-gamma	0	0
+		#                  Id:	204902
+		#        log K source:	NIST46.4                      
+		#      Delta H source:	NIST46.4                      
+		#T and ionic strength:	 0.00 25.0
+Hg(OH)2 + H+ + NH4+ = HgNH3+2 + 2H2O
+	log_k	5.75
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	3614900
+		#        log K source:	NIST46.3                      
+		#      Delta H source:	MTQ3.11                       
+		#T and ionic strength:	 2.00 22.0
+Hg(OH)2 + 2NH4+ = Hg(NH3)2+2 + 2H2O
+	log_k	5.506
+	delta_h	-246.72	kJ
+	-gamma	0	0
+		#                  Id:	3614901
+		#        log K source:	NIST46.3                      
+		#      Delta H source:	NIST46.3                      
+		#T and ionic strength:	 1.00 25.0
+Hg(OH)2 + 3NH4+ = Hg(NH3)3+2 + 2H2O + H+
+	log_k	-3.138
+	delta_h	-312.72	kJ
+	-gamma	0	0
+		#                  Id:	3614902
+		#        log K source:	NIST46.3                      
+		#      Delta H source:	NIST46.3                      
+		#T and ionic strength:	 2.00 25.0
+Hg(OH)2 + 4NH4+ = Hg(NH3)4+2 + 2H2O + 2H+
+	log_k	-11.482
+	delta_h	-379.72	kJ
+	-gamma	0	0
+		#                  Id:	3614903
+		#        log K source:	NIST46.3                      
+		#      Delta H source:	NIST46.3                      
+		#T and ionic strength:	 0.10 25.0
+Cu+2 + NH4+ = CuNH3+2 + H+
+	log_k	-5.234
+	delta_h	-72	kJ
+	-gamma	0	0
+		#                  Id:	2314901
+		#        log K source:	NIST46.4                      
+		#      Delta H source:	NIST46.4                      
+		#T and ionic strength:	 0.00 25.0
+Ni+2 + NH4+ = NiNH3+2 + H+
+	log_k	-6.514
+	delta_h	-67	kJ
+	-gamma	0	0
+		#                  Id:	5404901
+		#        log K source:	NIST46.4                      
+		#      Delta H source:	NIST46.4                      
+		#T and ionic strength:	 0.10 25.0
+Ni+2 + 2NH4+ = Ni(NH3)2+2 + 2H+
+	log_k	-13.598
+	delta_h	-111.6	kJ
+	-gamma	0	0
+		#                  Id:	5404902
+		#        log K source:	NIST46.4                      
+		#      Delta H source:	NIST46.4                      
+		#T and ionic strength:	 0.10 25.0
+Co+2 + NH4+ = Co(NH3)+2 + H+
+	log_k	-7.164
+	delta_h	-65	kJ
+	-gamma	0	0
+		#                  Id:	2004900
+		#        log K source:	NIST46.4                      
+		#      Delta H source:	NIST46.4                      
+		#T and ionic strength:	 0.10 25.0
+Co+2 + 2NH4+ = Co(NH3)2+2 + 2H+
+	log_k	-14.778
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	2004901
+		#        log K source:	NIST46.4                      
+		#      Delta H source:	MTQ3.11                       
+		#T and ionic strength:	 2.00 25.0
+Co+2 + 3NH4+ = Co(NH3)3+2 + 3H+
+	log_k	-22.922
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	2004902
+		#        log K source:	NIST46.4                      
+		#      Delta H source:	MTQ3.11                       
+		#T and ionic strength:	 2.00 25.0
+Co+2 + 4NH4+ = Co(NH3)4+2 + 4H+
+	log_k	-31.446
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	2004903
+		#        log K source:	NIST46.4                      
+		#      Delta H source:	MTQ3.11                       
+		#T and ionic strength:	 2.00 30.0
+Co+2 + 5NH4+ = Co(NH3)5+2 + 5H+
+	log_k	-40.47
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	2004904
+		#        log K source:	NIST46.4                      
+		#      Delta H source:	MTQ3.11                       
+		#T and ionic strength:	 2.00 30.0
+Co+3 + 6NH4+ + H2O = Co(NH3)6OH+2 + 7H+
+	log_k	-43.7148
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	2014901
+		#        log K source:	NIST2.1.1                     
+		#      Delta H source:	MTQ3.11                       
+		#T and ionic strength:	          
+Co+3 + 5NH4+ + Cl- = Co(NH3)5Cl+2 + 5H+
+	log_k	-17.9584
+	delta_h	113.38	kJ
+	-gamma	0	0
+		#                  Id:	2014902
+		#        log K source:	NIST2.1.1                     
+		#      Delta H source:	NIST2.1.1                     
+		#T and ionic strength:	          
+Co+3 + 6NH4+ + Cl- = Co(NH3)6Cl+2 + 6H+
+	log_k	-33.9179
+	delta_h	104.34	kJ
+	-gamma	0	0
+		#                  Id:	2014903
+		#        log K source:	NIST2.1.1                     
+		#      Delta H source:	NIST2.1.1                     
+		#T and ionic strength:	          
+Co+3 + 6NH4+ + Br- = Co(NH3)6Br+2 + 6H+
+	log_k	-33.8884
+	delta_h	110.57	kJ
+	-gamma	0	0
+		#                  Id:	2014904
+		#        log K source:	NIST2.1.1                     
+		#      Delta H source:	NIST2.1.1                     
+		#T and ionic strength:	          
+Co+3 + 6NH4+ + I- = Co(NH3)6I+2 + 6H+
+	log_k	-33.4808
+	delta_h	115.44	kJ
+	-gamma	0	0
+		#                  Id:	2014905
+		#        log K source:	NIST2.1.1                     
+		#      Delta H source:	NIST2.1.1                     
+		#T and ionic strength:	          
+Co+3 + 6NH4+ + SO4-2 = Co(NH3)6SO4+ + 6H+
+	log_k	-28.9926
+	delta_h	124.5	kJ
+	-gamma	0	0
+		#                  Id:	2014906
+		#        log K source:	NIST2.1.1                     
+		#      Delta H source:	NIST2.1.1                     
+		#T and ionic strength:	          
+Cr(OH)2+ + 6NH4+ = Cr(NH3)6+3 + 2H2O + 4H+
+	log_k	-32.8952
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	2114900
+		#        log K source:	NIST46.3                      
+		#      Delta H source:	MTQ3.11                       
+		#T and ionic strength:	 4.50 25.0
+Cr(OH)2+ + 5NH4+ = Cr(NH3)5OH+2 + 4H+ + H2O
+	log_k	-30.2759
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	2114901
+		#        log K source:	MTQ3.11                       
+		#      Delta H source:	MTQ3.11                       
+		#T and ionic strength:	          
+Cr(OH)2+ + 6NH4+ + Cl- = Cr(NH3)6Cl+2 + 2H2O + 4H+
+	log_k	-31.7932
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	2114904
+		#        log K source:	MTQ3.11                       
+		#      Delta H source:	MTQ3.11                       
+		#T and ionic strength:	          
+Cr(OH)2+ + 6NH4+ + Br- = Cr(NH3)6Br+2 + 4H+ + 2H2O
+	log_k	-31.887
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	2114905
+		#        log K source:	MTQ3.11                       
+		#      Delta H source:	MTQ3.11                       
+		#T and ionic strength:	          
+Cr(OH)2+ + 6NH4+ + I- = Cr(NH3)6I+2 + 4H+ + 2H2O
+	log_k	-32.008
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	2114906
+		#        log K source:	MTQ3.11                       
+		#      Delta H source:	MTQ3.11                       
+		#T and ionic strength:	          
+#Cr(OH)2+ + 4NH4+ = cis+ + 4H+
+#	log_k	-29.8574
+#	delta_h	0	kJ
+#	-gamma	0	0
+#		#                  Id:	4902113
+#		#        log K source:	MTQ3.11                       
+#		#      Delta H source:	MTQ3.11                       
+#		#T and ionic strength:	          
+#Cr(OH)2+ + 4NH4+ = trans+ + 4H+
+#	log_k	-30.5537
+#	delta_h	0	kJ
+#	-gamma	0	0
+#		#                  Id:	4902114
+#		#        log K source:	MTQ3.11                       
+#		#      Delta H source:	MTQ3.11                       
+#		#T and ionic strength:	          
+Ca+2 + NH4+ = CaNH3+2 + H+
+	log_k	-9.144
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	1504901
+		#        log K source:	NIST46.4                      
+		#      Delta H source:	MTQ3.11                       
+		#T and ionic strength:	 0.50 25.0
+Ca+2 + 2NH4+ = Ca(NH3)2+2 + 2H+
+	log_k	-18.788
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	1504902
+		#        log K source:	NIST46.4                      
+		#      Delta H source:	MTQ3.11                       
+		#T and ionic strength:	 0.50 25.0
+Sr+2 + NH4+ = SrNH3+2 + H+
+	log_k	-9.344
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	8004901
+		#        log K source:	NIST46.4                      
+		#      Delta H source:	MTQ3.11                       
+		#T and ionic strength:	 0.50 25.0
+Ba+2 + NH4+ = BaNH3+2 + H+
+	log_k	-9.444
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	1004901
+		#        log K source:	NIST46.4                      
+		#      Delta H source:	MTQ3.11                       
+		#T and ionic strength:	 0.50 25.0
+Tl+ + NO2- = TlNO2
+	log_k	0.83
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	8704910
+		#        log K source:	NIST46.3                      
+		#      Delta H source:	MTQ3.11                       
+		#T and ionic strength:	 0.00 25.0
+Ag+ + NO2- = AgNO2
+	log_k	2.32
+	delta_h	-29	kJ
+	-gamma	0	0
+		#                  Id:	204911
+		#        log K source:	NIST46.4                      
+		#      Delta H source:	NIST46.4                      
+		#T and ionic strength:	 0.00 25.0
+Ag+ + 2NO2- = Ag(NO2)2-
+	log_k	2.51
+	delta_h	-46	kJ
+	-gamma	0	0
+		#                  Id:	204910
+		#        log K source:	NIST46.3                      
+		#      Delta H source:	NIST46.3                      
+		#T and ionic strength:	 0.00 25.0
+Cu+2 + NO2- = CuNO2+
+	log_k	2.02
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	2314911
+		#        log K source:	NIST46.4                      
+		#      Delta H source:	MTQ3.11                       
+		#T and ionic strength:	 0.00 25.0
+Cu+2 + 2NO2- = Cu(NO2)2
+	log_k	3.03
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	2314912
+		#        log K source:	NIST46.4                      
+		#      Delta H source:	MTQ3.11                       
+		#T and ionic strength:	 0.00 25.0
+Co+2 + NO2- = CoNO2+
+	log_k	0.848
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	2004911
+		#        log K source:	NIST46.4                      
+		#      Delta H source:	MTQ3.11                       
+		#T and ionic strength:	 1.00 25.0
+Sn(OH)2 + 2H+ + NO3- = SnNO3+ + 2H2O
+	log_k	7.942
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	7904921
+		#        log K source:	NIST46.4                      
+		#      Delta H source:	MTQ3.11                       
+		#T and ionic strength:	 1.00 25.0
+Pb+2 + NO3- = PbNO3+
+	log_k	1.17
+	delta_h	2	kJ
+	-gamma	0	0
+		#                  Id:	6004920
+		#        log K source:	NIST46.3                      
+		#      Delta H source:	NIST46.3                      
+		#T and ionic strength:	 0.00 25.0
+Pb+2 + 2NO3- = Pb(NO3)2
+	log_k	1.4
+	delta_h	-6.6	kJ
+	-gamma	0	0
+		#                  Id:	6004921
+		#        log K source:	NIST46.4                      
+		#      Delta H source:	NIST46.4                      
+		#T and ionic strength:	 0.00 25.0
+Tl+ + NO3- = TlNO3
+	log_k	0.33
+	delta_h	-2	kJ
+	-gamma	0	0
+		#                  Id:	8704920
+		#        log K source:	NIST46.3                      
+		#      Delta H source:	NIST46.3                      
+		#T and ionic strength:	 0.00 25.0
+Tl(OH)3 + NO3- + 3H+ = TlNO3+2 + 3H2O
+	log_k	7.0073
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	8714920
+		#        log K source:	MTQ3.11                       
+		#      Delta H source:	MTQ3.11                       
+		#T and ionic strength:	          
+Cd+2 + NO3- = CdNO3+
+	log_k	0.5
+	delta_h	-21	kJ
+	-gamma	0	0
+		#                  Id:	1604920
+		#        log K source:	NIST46.3                      
+		#      Delta H source:	NIST46.3                      
+		#T and ionic strength:	 0.00 25.0
+Cd+2 + 2NO3- = Cd(NO3)2
+	log_k	0.2
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	1604921
+		#        log K source:	NIST46.4                      
+		#      Delta H source:	MTQ3.11                       
+		#T and ionic strength:	 0.00 25.0
+Hg(OH)2 + 2H+ + NO3- = HgNO3+ + 2H2O
+	log_k	5.7613
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	3614920
+		#        log K source:	NIST46.3                      
+		#      Delta H source:	MTQ3.11                       
+		#T and ionic strength:	 3.00 25.0
+Hg(OH)2 + 2H+ + 2NO3- = Hg(NO3)2 + 2H2O
+	log_k	5.38
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	3614921
+		#        log K source:	NIST46.3                      
+		#      Delta H source:	MTQ3.11                       
+		#T and ionic strength:	 3.00 25.0
+Cu+2 + NO3- = CuNO3+
+	log_k	0.5
+	delta_h	-4.1	kJ
+	-gamma	0	0
+		#                  Id:	2314921
+		#        log K source:	NIST46.4                      
+		#      Delta H source:	NIST46.4                      
+		#T and ionic strength:	 0.00 25.0
+Cu+2 + 2NO3- = Cu(NO3)2
+	log_k	-0.4
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	2314922
+		#        log K source:	NIST46.4                      
+		#      Delta H source:	MTQ3.11                       
+		#T and ionic strength:	 0.00 25.0
+Zn+2 + NO3- = ZnNO3+
+	log_k	0.4
+	delta_h	-4.6	kJ
+	-gamma	0	0
+		#                  Id:	9504921
+		#        log K source:	NIST46.4                      
+		#      Delta H source:	NIST46.4                      
+		#T and ionic strength:	 0.00 25.0
+Zn+2 + 2NO3- = Zn(NO3)2
+	log_k	-0.3
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	9504922
+		#        log K source:	NIST46.4                      
+		#      Delta H source:	MTQ3.11                       
+		#T and ionic strength:	 0.00 25.0
+Ag+ + NO3- = AgNO3
+	log_k	-0.1
+	delta_h	22.6	kJ
+	-gamma	0	0
+		#                  Id:	204920
+		#        log K source:	NIST46.3                      
+		#      Delta H source:	NIST46.3                      
+		#T and ionic strength:	 0.00 25.0
+Ni+2 + NO3- = NiNO3+
+	log_k	0.4
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	5404921
+		#        log K source:	NIST46.4                      
+		#      Delta H source:	MTQ3.11                       
+		#T and ionic strength:	 0.00 25.0
+Co+2 + NO3- = CoNO3+
+	log_k	0.2
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	2004921
+		#        log K source:	NIST46.4                      
+		#      Delta H source:	MTQ3.11                       
+		#T and ionic strength:	 0.00 25.0
+Co+2 + 2NO3- = Co(NO3)2
+	log_k	0.5085
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	2004922
+		#        log K source:	NIST46.4                      
+		#      Delta H source:	MTQ3.11                       
+		#T and ionic strength:	 0.50 25.0
+Fe+3 + NO3- = FeNO3+2
+	log_k	1
+	delta_h	-37	kJ
+	-gamma	0	0
+		#                  Id:	2814921
+		#        log K source:	NIST46.4                      
+		#      Delta H source:	NIST46.4                      
+		#T and ionic strength:	 0.00 25.0
+Mn+2 + NO3- = MnNO3+
+	log_k	0.2
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	4704921
+		#        log K source:	NIST46.4                      
+		#      Delta H source:	MTQ3.11                       
+		#T and ionic strength:	 0.00 25.0
+Mn+2 + 2NO3- = Mn(NO3)2
+	log_k	0.6
+	delta_h	-1.6569	kJ
+	-gamma	0	0
+		#                  Id:	4704920
+		#        log K source:	NIST46.3                      
+		#      Delta H source:	MTQ3.11                       
+		#T and ionic strength:	 0.00 25.0
+Cr(OH)2+ + NO3- + 2H+ = CrNO3+2 + 2H2O
+	log_k	8.2094
+	delta_h	-65.4378	kJ
+	-gamma	0	0
+		#                  Id:	2114920
+		#        log K source:	MTQ3.11                       
+		#      Delta H source:	MTQ3.11                       
+		#T and ionic strength:	          
+UO2+2 + NO3- = UO2NO3+
+	log_k	0.3
+	delta_h	-12	kJ
+	-gamma	0	0
+		#                  Id:	8934921
+		#        log K source:	NIST46.4                      
+		#      Delta H source:	NIST46.4                      
+		#T and ionic strength:	 0.00 25.0
+VO2+ + NO3- = VO2NO3
+	log_k	-0.296
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	9034920
+		#        log K source:	NIST46.3                      
+		#      Delta H source:	MTQ3.11                       
+		#T and ionic strength:	 1.00 20.0
+Ca+2 + NO3- = CaNO3+
+	log_k	0.5
+	delta_h	-5.4	kJ
+	-gamma	0	0
+		#                  Id:	1504921
+		#        log K source:	NIST46.4                      
+		#      Delta H source:	NIST46.4                      
+		#T and ionic strength:	 0.00 25.0
+Sr+2 + NO3- = SrNO3+
+	log_k	0.6
+	delta_h	-10	kJ
+	-gamma	0	0
+		#                  Id:	8004921
+		#        log K source:	NIST46.4                      
+		#      Delta H source:	NIST46.4                      
+		#T and ionic strength:	 0.00 25.0
+Ba+2 + NO3- = BaNO3+
+	log_k	0.7
+	delta_h	-13	kJ
+	-gamma	0	0
+		#                  Id:	1004921
+		#        log K source:	NIST46.4                      
+		#      Delta H source:	NIST46.4                      
+		#T and ionic strength:	 0.00 25.0
+H+ + Cyanide- = HCyanide
+	log_k	9.21
+	delta_h	-43.63	kJ
+	-gamma	0	0
+		#                  Id:	3301431
+		#        log K source:	NIST46.4                      
+		#      Delta H source:	NIST46.4                      
+		#T and ionic strength:	 0.00 25.0
+Cd+2 + Cyanide- = CdCyanide+
+	log_k	6.01
+	delta_h	-30	kJ
+	-gamma	0	0
+		#                  Id:	1601431
+		#        log K source:	NIST46.4                      
+		#      Delta H source:	NIST46.4                      
+		#T and ionic strength:	 0.00 25.0
+Cd+2 + 2Cyanide- = Cd(Cyanide)2
+	log_k	11.12
+	delta_h	-54.3	kJ
+	-gamma	0	0
+		#                  Id:	1601432
+		#        log K source:	NIST46.4                      
+		#      Delta H source:	NIST46.4                      
+		#T and ionic strength:	 0.00 25.0
+Cd+2 + 3Cyanide- = Cd(Cyanide)3-
+	log_k	15.65
+	delta_h	-90.3	kJ
+	-gamma	0	0
+		#                  Id:	1601433
+		#        log K source:	NIST46.4                      
+		#      Delta H source:	NIST46.4                      
+		#T and ionic strength:	 0.00 25.0
+Cd+2 + 4Cyanide- = Cd(Cyanide)4-2
+	log_k	17.92
+	delta_h	-112	kJ
+	-gamma	0	0
+		#                  Id:	1601434
+		#        log K source:	NIST46.4                      
+		#      Delta H source:	NIST46.4                      
+		#T and ionic strength:	 0.00 25.0
+Hg(OH)2 + 2H+ + Cyanide- = HgCyanide+ + 2H2O
+	log_k	23.194
+	delta_h	-136.72	kJ
+	-gamma	0	0
+		#                  Id:	3611431
+		#        log K source:	NIST46.4                      
+		#      Delta H source:	NIST46.4                      
+		#T and ionic strength:	 0.00 25.0
+Hg(OH)2 + 2H+ + 2Cyanide- = Hg(Cyanide)2 + 2H2O
+	log_k	38.944
+	delta_h	154.28	kJ
+	-gamma	0	0
+		#                  Id:	3611432
+		#        log K source:	NIST46.4                      
+		#      Delta H source:	NIST46.4                      
+		#T and ionic strength:	 0.00 25.0
+Hg(OH)2 + 2H+ + 3Cyanide- = Hg(Cyanide)3- + 2H2O
+	log_k	42.504
+	delta_h	-262.72	kJ
+	-gamma	0	0
+		#                  Id:	3611433
+		#        log K source:	NIST46.4                      
+		#      Delta H source:	NIST46.4                      
+		#T and ionic strength:	 0.00 25.0
+Hg(OH)2 + 2H+ + 4Cyanide- = Hg(Cyanide)4-2 + 2H2O
+	log_k	45.164
+	delta_h	-288.72	kJ
+	-gamma	0	0
+		#                  Id:	3611434
+		#        log K source:	NIST46.4                      
+		#      Delta H source:	NIST46.4                      
+		#T and ionic strength:	 0.00 25.0
+Cu+ + 2Cyanide- = Cu(Cyanide)2-
+	log_k	21.9145
+	delta_h	-121	kJ
+	-gamma	0	0
+		#                  Id:	2301432
+		#        log K source:	NIST46.4                      
+		#      Delta H source:	NIST46.4                      
+		#T and ionic strength:	 0.10 25.0
+Cu+ + 3Cyanide- = Cu(Cyanide)3-2
+	log_k	27.2145
+	delta_h	-167.4	kJ
+	-gamma	0	0
+		#                  Id:	2301433
+		#        log K source:	NIST46.4                      
+		#      Delta H source:	NIST46.4                      
+		#T and ionic strength:	 0.00 25.0
+Cu+ + 4Cyanide- = Cu(Cyanide)4-3
+	log_k	28.7145
+	delta_h	-214.2	kJ
+	-gamma	0	0
+		#                  Id:	2301431
+		#        log K source:	NIST46.4                      
+		#      Delta H source:	NIST46.4                      
+		#T and ionic strength:	 0.00 25.0
+Ag+ + 2Cyanide- = Ag(Cyanide)2-
+	log_k	20.48
+	delta_h	-137	kJ
+	-gamma	0	0
+		#                  Id:	201432
+		#        log K source:	NIST46.4                      
+		#      Delta H source:	NIST46.4                      
+		#T and ionic strength:	 0.00 25.0
+Ag+ + 3Cyanide- = Ag(Cyanide)3-2
+	log_k	21.7
+	delta_h	-140	kJ
+	-gamma	0	0
+		#                  Id:	201433
+		#        log K source:	NIST46.4                      
+		#      Delta H source:	NIST46.4                      
+		#T and ionic strength:	 0.00 25.0
+Ag+ + H2O + Cyanide- = Ag(Cyanide)OH- + H+
+	log_k	-0.777
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	201431
+		#        log K source:	NIST46.4                      
+		#      Delta H source:	MTQ3.11                       
+		#T and ionic strength:	 0.00 25.0
+Ni+2 + 4Cyanide- = Ni(Cyanide)4-2
+	log_k	30.2
+	delta_h	-180	kJ
+	-gamma	0	0
+		#                  Id:	5401431
+		#        log K source:	NIST46.4                      
+		#      Delta H source:	NIST46.4                      
+		#T and ionic strength:	 0.00 25.0
+Ni+2 + 4Cyanide- + H+ = NiH(Cyanide)4-
+	log_k	36.0289
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	5401432
+		#        log K source:	NIST46.4                      
+		#      Delta H source:	MTQ3.11                       
+		#T and ionic strength:	 0.10 25.0
+Ni+2 + 4Cyanide- + 2H+ = NiH2Cyanide4
+	log_k	40.7434
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	5401433
+		#        log K source:	NIST46.4                      
+		#      Delta H source:	MTQ3.11                       
+		#T and ionic strength:	 0.10 25.0
+Ni+2 + 4Cyanide- + 3H+ = NiH3(Cyanide)4+
+	log_k	43.3434
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	5401434
+		#        log K source:	NIST46.4                      
+		#      Delta H source:	MTQ3.11                       
+		#T and ionic strength:	 0.10 25.0
+Co+2 + 3Cyanide- = Co(Cyanide)3-
+	log_k	14.312
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	2001431
+		#        log K source:	NIST46.4                      
+		#      Delta H source:	MTQ3.11                       
+		#T and ionic strength:	 1.00 25.0
+Co+2 + 5Cyanide- = Co(Cyanide)5-3
+	log_k	23
+	delta_h	-257	kJ
+	-gamma	0	0
+		#                  Id:	2001432
+		#        log K source:	NIST46.4                      
+		#      Delta H source:	NIST46.4                      
+		#T and ionic strength:	 1.00 25.0
+Fe+2 + 6Cyanide- = Fe(Cyanide)6-4
+	log_k	35.4
+	delta_h	-358	kJ
+	-gamma	0	0
+		#                  Id:	2801431
+		#        log K source:	NIST46.4                      
+		#      Delta H source:	NIST46.4                      
+		#T and ionic strength:	 0.00 25.0
+H+ + Fe+2 + 6Cyanide- = HFe(Cyanide)6-3
+	log_k	39.71
+	delta_h	-356	kJ
+	-gamma	0	0
+		#                  Id:	2801432
+		#        log K source:	NIST46.4                      
+		#      Delta H source:	NIST46.4                      
+		#T and ionic strength:	 0.00 25.0
+2H+ + Fe+2 + 6Cyanide- = H2Fe(Cyanide)6-2
+	log_k	42.11
+	delta_h	-352	kJ
+	-gamma	0	0
+		#                  Id:	2801433
+		#        log K source:	NIST46.4                      
+		#      Delta H source:	NIST46.4                      
+		#T and ionic strength:	 0.00 25.0
+Fe+3 + 6Cyanide- = Fe(Cyanide)6-3
+	log_k	43.6
+	delta_h	-293	kJ
+	-gamma	0	0
+		#                  Id:	2811431
+		#        log K source:	NIST46.4                      
+		#      Delta H source:	NIST46.4                      
+		#T and ionic strength:	 0.00 25.0
+2Fe+3 + 6Cyanide- = Fe2(Cyanide)6
+	log_k	47.6355
+	delta_h	-218	kJ
+	-gamma	0	0
+		#                  Id:	2811432
+		#        log K source:	NIST46.4                      
+		#      Delta H source:	NIST46.4                      
+		#T and ionic strength:	 0.50 25.0
+Sn(OH)2 + Fe+3 + 6Cyanide- + 2H+ = SnFe(Cyanide)6- + 2H2O
+	log_k	53.54
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	7901431
+		#        log K source:	Ba1987                        
+		#      Delta H source:	                              
+		#T and ionic strength:	 0.00 25.0
+NH4+ + Fe+2 + 6Cyanide- = NH4Fe(Cyanide)6-3
+	log_k	37.7
+	delta_h	-354	kJ
+	-gamma	0	0
+		#                  Id:	4901431
+		#        log K source:	NIST46.4                      
+		#      Delta H source:	NIST46.4                      
+		#T and ionic strength:	 0.00 25.0
+Tl+ + Fe+2 + 6Cyanide- = TlFe(Cyanide)6-3
+	log_k	38.4
+	delta_h	-365.5	kJ
+	-gamma	0	0
+		#                  Id:	8701432
+		#        log K source:	NIST46.4                      
+		#      Delta H source:	NIST46.4                      
+		#T and ionic strength:	 0.00 25.0
+Mg+2 + Fe+3 + 6Cyanide- = MgFe(Cyanide)6-
+	log_k	46.39
+	delta_h	-290	kJ
+	-gamma	0	0
+		#                  Id:	4601431
+		#        log K source:	NIST46.4                      
+		#      Delta H source:	NIST46.4                      
+		#T and ionic strength:	 0.00 25.0
+Mg+2 + Fe+2 + 6Cyanide- = MgFe(Cyanide)6-2
+	log_k	39.21
+	delta_h	-346	kJ
+	-gamma	0	0
+		#                  Id:	4601432
+		#        log K source:	NIST46.4                      
+		#      Delta H source:	NIST46.4                      
+		#T and ionic strength:	 0.00 25.0
+Ca+2 + Fe+3 + 6Cyanide- = CaFe(Cyanide)6-
+	log_k	46.43
+	delta_h	-291	kJ
+	-gamma	0	0
+		#                  Id:	1501431
+		#        log K source:	NIST46.4                      
+		#      Delta H source:	NIST46.4                      
+		#T and ionic strength:	 0.00 25.0
+Ca+2 + Fe+2 + 6Cyanide- = CaFe(Cyanide)6-2
+	log_k	39.1
+	delta_h	-347	kJ
+	-gamma	0	0
+		#                  Id:	1501432
+		#        log K source:	NIST46.4                      
+		#      Delta H source:	NIST46.4                      
+		#T and ionic strength:	 0.00 25.0
+2Ca+2 + Fe+2 + 6Cyanide- = Ca2Fe(Cyanide)6
+	log_k	40.6
+	delta_h	-350.201	kJ
+	-gamma	0	0
+		#                  Id:	1501433
+		#        log K source:	NIST46.4                      
+		#      Delta H source:	MTQ3.11                       
+		#T and ionic strength:	 0.00 25.0
+Sr+2 + Fe+3 + 6Cyanide- = SrFe(Cyanide)6-
+	log_k	46.45
+	delta_h	-292	kJ
+	-gamma	0	0
+		#                  Id:	8001431
+		#        log K source:	NIST46.4                      
+		#      Delta H source:	NIST46.4                      
+		#T and ionic strength:	 0.00 25.0
+Sr+2 + Fe+2 + 6Cyanide- = SrFe(Cyanide)6-2
+	log_k	39.1
+	delta_h	-350	kJ
+	-gamma	0	0
+		#                  Id:	8001432
+		#        log K source:	NIST46.4                      
+		#      Delta H source:	NIST46.4                      
+		#T and ionic strength:	 0.00 25.0
+Ba+2 + Fe+2 + 6Cyanide- = BaFe(Cyanide)6-2
+	log_k	39.19
+	delta_h	-342	kJ
+	-gamma	0	0
+		#                  Id:	1001430
+		#        log K source:	NIST46.4                      
+		#      Delta H source:	NIST46.4                      
+		#T and ionic strength:	 0.00 25.0
+Ba+2 + Fe+3 + 6Cyanide- = BaFe(Cyanide)6-
+	log_k	46.48
+	delta_h	-292	kJ
+	-gamma	0	0
+		#                  Id:	1001431
+		#        log K source:	NIST46.4                      
+		#      Delta H source:	NIST46.4                      
+		#T and ionic strength:	 0.00 25.0
+Na+ + Fe+2 + 6Cyanide- = NaFe(Cyanide)6-3
+	log_k	37.6
+	delta_h	-354	kJ
+	-gamma	0	0
+		#                  Id:	5001431
+		#        log K source:	NIST46.4                      
+		#      Delta H source:	NIST46.4                      
+		#T and ionic strength:	 0.00 25.0
+K+ + Fe+2 + 6Cyanide- = KFe(Cyanide)6-3
+	log_k	37.75
+	delta_h	-353.9	kJ
+	-gamma	0	0
+		#                  Id:	4101433
+		#        log K source:	NIST46.4                      
+		#      Delta H source:	NIST46.4                      
+		#T and ionic strength:	 0.00 25.0
+K+ + Fe+3 + 6Cyanide- = KFe(Cyanide)6-2
+	log_k	45.04
+	delta_h	-291	kJ
+	-gamma	0	0
+		#                  Id:	4101430
+		#        log K source:	NIST46.4                      
+		#      Delta H source:	NIST46.4                      
+		#T and ionic strength:	 0.00 25.0
+H+ + PO4-3 = HPO4-2
+	log_k	12.375
+	delta_h	-15	kJ
+	-gamma	5	0
+		#                  Id:	3305800
+		#        log K source:	NIST46.3                      
+		#      Delta H source:	NIST46.3                      
+		#T and ionic strength:	 0.00 25.0
+2H+ + PO4-3 = H2PO4-
+	log_k	19.573
+	delta_h	-18	kJ
+	-gamma	5.4	0
+		#                  Id:	3305801
+		#        log K source:	NIST46.3                      
+		#      Delta H source:	NIST46.3                      
+		#T and ionic strength:	 0.00 25.0
+3H+ + PO4-3 = H3PO4
+	log_k	21.721
+	delta_h	-10.1	kJ
+	-gamma	0	0
+		#                  Id:	3305802
+		#        log K source:	NIST46.3                      
+		#      Delta H source:	NIST46.3                      
+		#T and ionic strength:	 0.00 25.0
+Co+2 + H+ + PO4-3 = CoHPO4
+	log_k	15.4128
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	2005800
+		#        log K source:	NIST46.4                      
+		#      Delta H source:	MTQ3.11                       
+		#T and ionic strength:	 0.10 25.0
+Fe+2 + 2H+ + PO4-3 = FeH2PO4+
+	log_k	22.273
+	delta_h	0	kJ
+	-gamma	5.4	0
+		#                  Id:	2805800
+		#        log K source:	NIST46.3                      
+		#      Delta H source:	MTQ3.11                       
+		#T and ionic strength:	 0.00 25.0
+Fe+2 + H+ + PO4-3 = FeHPO4
+	log_k	15.975
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	2805801
+		#        log K source:	NIST46.3                      
+		#      Delta H source:	MTQ3.11                       
+		#T and ionic strength:	 0.00 25.0
+Fe+3 + 2H+ + PO4-3 = FeH2PO4+2
+	log_k	23.8515
+	delta_h	0	kJ
+	-gamma	5.4	0
+		#                  Id:	2815801
+		#        log K source:	NIST46.3                      
+		#      Delta H source:	MTQ3.11                       
+		#T and ionic strength:	 0.50 25.0
+Fe+3 + H+ + PO4-3 = FeHPO4+
+	log_k	22.292
+	delta_h	-30.5432	kJ
+	-gamma	5.4	0
+		#                  Id:	2815800
+		#        log K source:	NIST46.3                      
+		#      Delta H source:	MTQ3.11                       
+		#T and ionic strength:	 0.50 25.0
+Cr(OH)2+ + 4H+ + PO4-3 = CrH2PO4+2 + 2H2O
+	log_k	31.9068
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	2115800
+		#        log K source:	MTQ3.11                       
+		#      Delta H source:	MTQ3.11                       
+		#T and ionic strength:	          
+U+4 + PO4-3 + H+ = UHPO4+2
+	log_k	24.443
+	delta_h	31.38	kJ
+	-gamma	0	0
+		#                  Id:	8915800
+		#        log K source:	MTQ3.11                       
+		#      Delta H source:	MTQ3.11                       
+		#T and ionic strength:	          
+U+4 + 2PO4-3 + 2H+ = U(HPO4)2
+	log_k	46.833
+	delta_h	7.1128	kJ
+	-gamma	0	0
+		#                  Id:	8915801
+		#        log K source:	MTQ3.11                       
+		#      Delta H source:	MTQ3.11                       
+		#T and ionic strength:	          
+U+4 + 3PO4-3 + 3H+ = U(HPO4)3-2
+	log_k	67.564
+	delta_h	-32.6352	kJ
+	-gamma	0	0
+		#                  Id:	8915802
+		#        log K source:	MTQ3.11                       
+		#      Delta H source:	MTQ3.11                       
+		#T and ionic strength:	          
+U+4 + 4PO4-3 + 4H+ = U(HPO4)4-4
+	log_k	88.483
+	delta_h	-110.876	kJ
+	-gamma	0	0
+		#                  Id:	8915803
+		#        log K source:	MTQ3.11                       
+		#      Delta H source:	MTQ3.11                       
+		#T and ionic strength:	          
+UO2+2 + H+ + PO4-3 = UO2HPO4
+	log_k	19.655
+	delta_h	-8.7864	kJ
+	-gamma	0	0
+		#                  Id:	8935800
+		#        log K source:	NIST46.3                      
+		#      Delta H source:	MTQ3.11                       
+		#T and ionic strength:	 0.00 25.0
+UO2+2 + 2PO4-3 + 2H+ = UO2(HPO4)2-2
+	log_k	42.988
+	delta_h	-47.6934	kJ
+	-gamma	0	0
+		#                  Id:	8935801
+		#        log K source:	MTQ3.11                       
+		#      Delta H source:	MTQ3.11                       
+		#T and ionic strength:	          
+UO2+2 + 2H+ + PO4-3 = UO2H2PO4+
+	log_k	22.833
+	delta_h	-15.4808	kJ
+	-gamma	0	0
+		#                  Id:	8935802
+		#        log K source:	NIST46.3                      
+		#      Delta H source:	MTQ3.11                       
+		#T and ionic strength:	 0.00 25.0
+UO2+2 + 2PO4-3 + 4H+ = UO2(H2PO4)2
+	log_k	44.7
+	delta_h	-69.036	kJ
+	-gamma	0	0
+		#                  Id:	8935803
+		#        log K source:	MTQ3.11                       
+		#      Delta H source:	MTQ3.11                       
+		#T and ionic strength:	          
+UO2+2 + 3PO4-3 + 6H+ = UO2(H2PO4)3-
+	log_k	66.245
+	delta_h	-119.662	kJ
+	-gamma	0	0
+		#                  Id:	8935804
+		#        log K source:	MTQ3.11                       
+		#      Delta H source:	MTQ3.11                       
+		#T and ionic strength:	          
+UO2+2 + PO4-3 = UO2PO4-
+	log_k	13.25
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	8935805
+		#        log K source:	NIST46.4                      
+		#      Delta H source:	MTQ3.11                       
+		#T and ionic strength:	 0.00 25.0
+Mg+2 + PO4-3 = MgPO4-
+	log_k	4.654
+	delta_h	12.9704	kJ
+	-gamma	5.4	0
+		#                  Id:	4605800
+		#        log K source:	SCD3.02 (1993 GMa)            
+		#      Delta H source:	MTQ3.11                       
+		#T and ionic strength:	 0.20 25.0
+Mg+2 + 2H+ + PO4-3 = MgH2PO4+
+	log_k	21.2561
+	delta_h	-4.6861	kJ
+	-gamma	5.4	0
+		#                  Id:	4605801
+		#        log K source:	NIST46.3                      
+		#      Delta H source:	MTQ3.11                       
+		#T and ionic strength:	 0.00 37.0
+Mg+2 + H+ + PO4-3 = MgHPO4
+	log_k	15.175
+	delta_h	-3	kJ
+	-gamma	0	0
+		#                  Id:	4605802
+		#        log K source:	NIST46.3                      
+		#      Delta H source:	NIST46.3                      
+		#T and ionic strength:	 0.00 25.0
+Ca+2 + H+ + PO4-3 = CaHPO4
+	log_k	15.035
+	delta_h	-3	kJ
+	-gamma	0	0
+		#                  Id:	1505800
+		#        log K source:	NIST46.3                      
+		#      Delta H source:	NIST46.3                      
+		#T and ionic strength:	 0.00 25.0
+Ca+2 + PO4-3 = CaPO4-
+	log_k	6.46
+	delta_h	12.9704	kJ
+	-gamma	5.4	0
+		#                  Id:	1505801
+		#        log K source:	SCD3.02 (1993 GMa)            
+		#      Delta H source:	MTQ3.11                       
+		#T and ionic strength:	 0.00 25.0
+Ca+2 + 2H+ + PO4-3 = CaH2PO4+
+	log_k	20.923
+	delta_h	-6	kJ
+	-gamma	5.4	0
+		#                  Id:	1505802
+		#        log K source:	NIST46.3                      
+		#      Delta H source:	NIST46.3                      
+		#T and ionic strength:	 0.00 25.0
+Sr+2 + H+ + PO4-3 = SrHPO4
+	log_k	14.8728
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	8005800
+		#        log K source:	NIST46.4                      
+		#      Delta H source:	MTQ3.11                       
+		#T and ionic strength:	 0.10 25.0
+Sr+2 + 2H+ + PO4-3 = SrH2PO4+
+	log_k	20.4019
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	8005801
+		#        log K source:	NIST46.4                      
+		#      Delta H source:	MTQ3.11                       
+		#T and ionic strength:	 0.10 20.0
+Na+ + H+ + PO4-3 = NaHPO4-
+	log_k	13.445
+	delta_h	0	kJ
+	-gamma	5.4	0
+		#                  Id:	5005800
+		#        log K source:	NIST46.3                      
+		#      Delta H source:	MTQ3.11                       
+		#T and ionic strength:	 0.00 25.0
+K+ + H+ + PO4-3 = KHPO4-
+	log_k	13.255
+	delta_h	0	kJ
+	-gamma	5.4	0
+		#                  Id:	4105800
+		#        log K source:	NIST46.3                      
+		#      Delta H source:	MTQ3.11                       
+		#T and ionic strength:	 0.00 25.0
+H3AsO3 = AsO3-3 + 3H+
+	log_k	-34.744
+	delta_h	84.726	kJ
+	-gamma	0	0
+		#                  Id:	3300602
+		#        log K source:	MTQ3.11                       
+		#      Delta H source:	MTQ3.11                       
+		#T and ionic strength:	          
+H3AsO3 = HAsO3-2 + 2H+
+	log_k	-21.33
+	delta_h	59.4086	kJ
+	-gamma	0	0
+		#                  Id:	3300601
+		#        log K source:	MTQ3.11                       
+		#      Delta H source:	MTQ3.11                       
+		#T and ionic strength:	          
+H3AsO3 = H2AsO3- + H+
+	log_k	-9.29
+	delta_h	27.41	kJ
+	-gamma	0	0
+		#                  Id:	3300600
+		#        log K source:	NIST46.4                      
+		#      Delta H source:	NIST2.1.1                     
+		#T and ionic strength:	 0.00 25.0
+H3AsO3 + H+ = H4AsO3+
+	log_k	-0.305
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	3300603
+		#        log K source:	MTQ3.11                       
+		#      Delta H source:	MTQ3.11                       
+		#T and ionic strength:	          
+H3AsO4 = AsO4-3 + 3H+
+	log_k	-20.7
+	delta_h	12.9	kJ
+	-gamma	0	0
+		#                  Id:	3300613
+		#        log K source:	NIST46.4                      
+		#      Delta H source:	NIST46.4                      
+		#T and ionic strength:	 0.00 25.0
+H3AsO4 = HAsO4-2 + 2H+
+	log_k	-9.2
+	delta_h	-4.1	kJ
+	-gamma	0	0
+		#                  Id:	3300612
+		#        log K source:	NIST46.4                      
+		#      Delta H source:	NIST46.4                      
+		#T and ionic strength:	 0.00 25.0
+H3AsO4 = H2AsO4- + H+
+	log_k	-2.24
+	delta_h	-7.1	kJ
+	-gamma	0	0
+		#                  Id:	3300611
+		#        log K source:	NIST46.4                      
+		#      Delta H source:	NIST46.4                      
+		#T and ionic strength:	 0.00 25.0
+Sb(OH)3 + H2O = Sb(OH)4- + H+
+	log_k	-12.0429
+	delta_h	69.8519	kJ
+	-gamma	0	0
+		#                  Id:	7400020
+		#        log K source:	PNL89                         
+		#      Delta H source:	PNL89                         
+		#T and ionic strength:	          
+Sb(OH)3 + H+ = Sb(OH)2+ + H2O
+	log_k	1.3853
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	7403302
+		#        log K source:	PNL89                         
+		#      Delta H source:	PNL89                         
+		#T and ionic strength:	          
+Sb(OH)3 = HSbO2 + H2O
+	log_k	-0.0105
+	delta_h	-0.13	kJ
+	-gamma	0	0
+		#                  Id:	7400021
+		#        log K source:	NIST2.1.1                     
+		#      Delta H source:	NIST2.1.1                     
+		#T and ionic strength:	          
+Sb(OH)3 = SbO2- + H2O + H+
+	log_k	-11.8011
+	delta_h	70.1866	kJ
+	-gamma	0	0
+		#                  Id:	7403301
+		#        log K source:	PNL89                         
+		#      Delta H source:	PNL89                         
+		#T and ionic strength:	          
+Sb(OH)3 + H+ = SbO+ + 2H2O
+	log_k	0.9228
+	delta_h	8.2425	kJ
+	-gamma	0	0
+		#                  Id:	7403300
+		#        log K source:	PNL89                         
+		#      Delta H source:	PNL89                         
+		#T and ionic strength:	          
+Sb(OH)6- = SbO3- + 3H2O
+	log_k	2.9319
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	7410021
+		#        log K source:	PNL89                         
+		#      Delta H source:	PNL89                         
+		#T and ionic strength:	          
+Sb(OH)6- + 2H+ = SbO2+ + 4H2O
+	log_k	2.3895
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	7413300
+		#        log K source:	PNL89                         
+		#      Delta H source:	PNL89                         
+		#T and ionic strength:	          
+H+ + CO3-2 = HCO3-
+	log_k	10.329
+	delta_h	-14.6	kJ
+	-gamma	5.4	0
+		#                  Id:	3301400
+		#        log K source:	NIST46.4                      
+		#      Delta H source:	NIST46.4                      
+		#T and ionic strength:	 0.00 25.0
+2H+ + CO3-2 = H2CO3
+	log_k	16.681
+	delta_h	-23.76	kJ
+	-gamma	0	0
+		#                  Id:	3301401
+		#        log K source:	NIST46.4                      
+		#      Delta H source:	NIST46.4                      
+		#T and ionic strength:	 0.00 25.0
+Pb+2 + 2CO3-2 = Pb(CO3)2-2
+	log_k	9.938
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	6001400
+		#        log K source:	NIST46.3                      
+		#      Delta H source:	MTQ3.11                       
+		#T and ionic strength:	 0.50 25.0
+Pb+2 + CO3-2 = PbCO3
+	log_k	6.478
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	6001401
+		#        log K source:	NIST46.3                      
+		#      Delta H source:	MTQ3.11                       
+		#T and ionic strength:	 0.50 25.0
+Pb+2 + CO3-2 + H+ = PbHCO3+
+	log_k	13.2
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	6001402
+		#        log K source:	MTQ3.11                       
+		#      Delta H source:	MTQ3.11                       
+		#T and ionic strength:	          
+Zn+2 + CO3-2 = ZnCO3
+	log_k	4.76
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	9501401
+		#        log K source:	NIST46.4                      
+		#      Delta H source:	MTQ3.11                       
+		#T and ionic strength:	 0.00 25.0
+Zn+2 + H+ + CO3-2 = ZnHCO3+
+	log_k	11.829
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	9501400
+		#        log K source:	NIST46.4                      
+		#      Delta H source:	MTQ3.11                       
+		#T and ionic strength:	 0.00 25.0
+Hg(OH)2 + 2H+ + CO3-2 = HgCO3 + 2H2O
+	log_k	18.272
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	3611401
+		#        log K source:	NIST46.4                      
+		#      Delta H source:	MTQ3.11                       
+		#T and ionic strength:	 0.50 25.0
+Hg(OH)2 + 2H+ + 2CO3-2 = Hg(CO3)2-2 + 2H2O
+	log_k	21.772
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	3611402
+		#        log K source:	NIST46.4                      
+		#      Delta H source:	MTQ3.11                       
+		#T and ionic strength:	 0.50 25.0
+Hg(OH)2 + 3H+ + CO3-2 = HgHCO3+ + 2H2O
+	log_k	22.542
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	3611403
+		#        log K source:	NIST46.4                      
+		#      Delta H source:	MTQ3.11                       
+		#T and ionic strength:	 0.50 25.0
+Cd+2 + CO3-2 = CdCO3
+	log_k	4.3578
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	1601401
+		#        log K source:	NIST46.4                      
+		#      Delta H source:	MTQ3.11                       
+		#T and ionic strength:	 0.10 25.0
+Cd+2 + H+ + CO3-2 = CdHCO3+
+	log_k	10.6863
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	1601400
+		#        log K source:	NIST46.4                      
+		#      Delta H source:	MTQ3.11                       
+		#T and ionic strength:	 3.00 25.0
+Cd+2 + 2CO3-2 = Cd(CO3)2-2
+	log_k	7.2278
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	1601403
+		#        log K source:	NIST46.4                      
+		#      Delta H source:	MTQ3.11                       
+		#T and ionic strength:	 0.10 20.0
+Cu+2 + CO3-2 = CuCO3
+	log_k	6.77
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	2311400
+		#        log K source:	NIST46.4                      
+		#      Delta H source:	MTQ3.11                       
+		#T and ionic strength:	 0.00 25.0
+Cu+2 + H+ + CO3-2 = CuHCO3+
+	log_k	12.129
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	2311402
+		#        log K source:	NIST46.4                      
+		#      Delta H source:	MTQ3.11                       
+		#T and ionic strength:	 0.00 25.0
+Cu+2 + 2CO3-2 = Cu(CO3)2-2
+	log_k	10.2
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	2311401
+		#        log K source:	NIST46.4                      
+		#      Delta H source:	MTQ3.11                       
+		#T and ionic strength:	 0.00 25.0
+Ni+2 + CO3-2 = NiCO3
+	log_k	4.5718
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	5401401
+		#        log K source:	NIST46.3                      
+		#      Delta H source:	MTQ3.11                       
+		#T and ionic strength:	 0.70 25.0
+Ni+2 + H+ + CO3-2 = NiHCO3+
+	log_k	12.4199
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	5401400
+		#        log K source:	NIST46.3                      
+		#      Delta H source:	MTQ3.11                       
+		#T and ionic strength:	 0.70 25.0
+Co+2 + CO3-2 = CoCO3
+	log_k	4.228
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	2001400
+		#        log K source:	NIST46.4                      
+		#      Delta H source:	MTQ3.11                       
+		#T and ionic strength:	 0.50 25.0
+Co+2 + H+ + CO3-2 = CoHCO3+
+	log_k	12.2199
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	2001401
+		#        log K source:	NIST46.4                      
+		#      Delta H source:	MTQ3.11                       
+		#T and ionic strength:	 0.70 25.0
+Fe+2 + H+ + CO3-2 = FeHCO3+
+	log_k	11.429
+	delta_h	0	kJ
+	-gamma	6	0
+		#                  Id:	2801400
+		#        log K source:	NIST46.4                      
+		#      Delta H source:	MTQ3.11                       
+		#T and ionic strength:	 0.00 25.0
+Mn+2 + H+ + CO3-2 = MnHCO3+
+	log_k	11.629
+	delta_h	-10.6	kJ
+	-gamma	5	0
+		#                  Id:	4701400
+		#        log K source:	NIST46.4                      
+		#      Delta H source:	NIST46.4                      
+		#T and ionic strength:	 0.00 25.0
+UO2+2 + CO3-2 = UO2CO3
+	log_k	9.6
+	delta_h	4	kJ
+	-gamma	0	0
+		#                  Id:	8931400
+		#        log K source:	NIST46.3                      
+		#      Delta H source:	NIST46.3                      
+		#T and ionic strength:	 0.00 25.0
+UO2+2 + 2CO3-2 = UO2(CO3)2-2
+	log_k	16.9
+	delta_h	16	kJ
+	-gamma	0	0
+		#                  Id:	8931401
+		#        log K source:	NIST46.3                      
+		#      Delta H source:	NIST46.3                      
+		#T and ionic strength:	 0.00 25.0
+UO2+2 + 3CO3-2 = UO2(CO3)3-4
+	log_k	21.6
+	delta_h	-40	kJ
+	-gamma	0	0
+		#                  Id:	8931402
+		#        log K source:	NIST46.3                      
+		#      Delta H source:	NIST46.3                      
+		#T and ionic strength:	 0.00 25.0
+Be+2 + CO3-2 = BeCO3
+	log_k	6.2546
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	1101401
+		#        log K source:	NIST46.4                      
+		#      Delta H source:	MTQ3.11                       
+		#T and ionic strength:	 3.00 25.0
+Mg+2 + CO3-2 = MgCO3
+	log_k	2.92
+	delta_h	12	kJ
+	-gamma	0	0
+		#                  Id:	4601400
+		#        log K source:	NIST46.3                      
+		#      Delta H source:	NIST46.3                      
+		#T and ionic strength:	 0.00 25.0
+Mg+2 + H+ + CO3-2 = MgHCO3+
+	log_k	11.339
+	delta_h	-10.6	kJ
+	-gamma	4	0
+		#                  Id:	4601401
+		#        log K source:	NIST46.3                      
+		#      Delta H source:	NIST46.3                      
+		#T and ionic strength:	 0.00 25.0
+Ca+2 + H+ + CO3-2 = CaHCO3+
+	log_k	11.599
+	delta_h	5.4	kJ
+	-gamma	6	0
+		#                  Id:	1501400
+		#        log K source:	NIST46.3                      
+		#      Delta H source:	NIST46.3                      
+		#T and ionic strength:	 0.00 25.0
+CO3-2 + Ca+2 = CaCO3
+	log_k	3.2
+	delta_h	16	kJ
+	-gamma	0	0
+		#                  Id:	1501401
+		#        log K source:	NIST46.3                      
+		#      Delta H source:	NIST46.3                      
+		#T and ionic strength:	 0.00 25.0
+Sr+2 + CO3-2 = SrCO3
+	log_k	2.81
+	delta_h	20	kJ
+	-gamma	0	0
+		#                  Id:	8001401
+		#        log K source:	NIST46.4                      
+		#      Delta H source:	NIST46.4                      
+		#T and ionic strength:	 0.00 25.0
+Sr+2 + H+ + CO3-2 = SrHCO3+
+	log_k	11.539
+	delta_h	10.4	kJ
+	-gamma	6	0
+		#                  Id:	8001400
+		#        log K source:	NIST46.4                      
+		#      Delta H source:	NIST46.4                      
+		#T and ionic strength:	 0.00 25.0
+Ba+2 + CO3-2 = BaCO3
+	log_k	2.71
+	delta_h	16	kJ
+	-gamma	0	0
+		#                  Id:	1001401
+		#        log K source:	NIST46.4                      
+		#      Delta H source:	NIST46.4                      
+		#T and ionic strength:	 0.00 25.0
+Ba+2 + H+ + CO3-2 = BaHCO3+
+	log_k	11.309
+	delta_h	10.4	kJ
+	-gamma	6	0
+		#                  Id:	1001400
+		#        log K source:	NIST46.4                      
+		#      Delta H source:	NIST46.4                      
+		#T and ionic strength:	 0.00 25.0
+Na+ + CO3-2 = NaCO3-
+	log_k	1.27
+	delta_h	-20.35	kJ
+	-gamma	5.4	0
+		#                  Id:	5001400
+		#        log K source:	NIST46.3                      
+		#      Delta H source:	NIST2.1.1                     
+		#T and ionic strength:	 0.00 25.0
+Na+ + H+ + CO3-2 = NaHCO3
+	log_k	10.079
+	delta_h	-28.3301	kJ
+	-gamma	0	0
+		#                  Id:	5001401
+		#        log K source:	NIST46.3                      
+		#      Delta H source:	NIST2.1.1                     
+		#T and ionic strength:	 0.00 25.0
+H4SiO4 = H2SiO4-2 + 2H+
+	log_k	-23.04
+	delta_h	61	kJ
+	-gamma	5.4	0
+		#                  Id:	3307701
+		#        log K source:	NIST46.4                      
+		#      Delta H source:	NIST46.4                      
+		#T and ionic strength:	 0.00 25.0
+H4SiO4 = H3SiO4- + H+
+	log_k	-9.84
+	delta_h	20	kJ
+	-gamma	4	0
+		#                  Id:	3307700
+		#        log K source:	NIST46.4                      
+		#      Delta H source:	NIST46.4                      
+		#T and ionic strength:	 0.00 25.0
+UO2+2 + H4SiO4 = UO2H3SiO4+ + H+
+	log_k	-1.9111
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	8937700
+		#        log K source:	NIST46.4                      
+		#      Delta H source:	MTQ3.11                       
+		#T and ionic strength:	 0.10 25.0
+H3BO3 = H2BO3- + H+
+	log_k	-9.236
+	delta_h	13	kJ
+	-gamma	2.5	0
+		#                  Id:	3300900
+		#        log K source:	NIST46.4                      
+		#      Delta H source:	NIST46.4                      
+		#T and ionic strength:	 0.00 25.0
+2H3BO3 = H5(BO3)2- + H+
+	log_k	-9.306
+	delta_h	8.4	kJ
+	-gamma	2.5	0
+		#                  Id:	3300901
+		#        log K source:	NIST46.4                      
+		#      Delta H source:	NIST46.4                      
+		#T and ionic strength:	 0.00 25.0
+3H3BO3 = H8(BO3)3- + H+
+	log_k	-7.306
+	delta_h	29.4	kJ
+	-gamma	2.5	0
+		#                  Id:	3300902
+		#        log K source:	NIST46.4                      
+		#      Delta H source:	NIST46.4                      
+		#T and ionic strength:	 0.00 25.0
+Ag+ + H3BO3 = AgH2BO3 + H+
+	log_k	-8.036
+	delta_h	0	kJ
+	-gamma	2.5	0
+		#                  Id:	200901
+		#        log K source:	NIST46.4                      
+		#      Delta H source:	MTQ3.11                       
+		#T and ionic strength:	 0.00 25.0
+Mg+2 + H3BO3 = MgH2BO3+ + H+
+	log_k	-7.696
+	delta_h	13	kJ
+	-gamma	2.5	0
+		#                  Id:	4600901
+		#        log K source:	NIST46.4                      
+		#      Delta H source:	NIST46.4                      
+		#T and ionic strength:	 0.00 25.0
+Ca+2 + H3BO3 = CaH2BO3+ + H+
+	log_k	-7.476
+	delta_h	17	kJ
+	-gamma	2.5	0
+		#                  Id:	1500901
+		#        log K source:	NIST46.4                      
+		#      Delta H source:	NIST46.4                      
+		#T and ionic strength:	 0.00 25.0
+Sr+2 + H3BO3 = SrH2BO3+ + H+
+	log_k	-7.686
+	delta_h	17	kJ
+	-gamma	2.5	0
+		#                  Id:	8000901
+		#        log K source:	NIST46.4                      
+		#      Delta H source:	NIST46.4                      
+		#T and ionic strength:	 0.00 25.0
+Ba+2 + H3BO3 = BaH2BO3+ + H+
+	log_k	-7.746
+	delta_h	17	kJ
+	-gamma	2.5	0
+		#                  Id:	1000901
+		#        log K source:	NIST46.4                      
+		#      Delta H source:	NIST46.4                      
+		#T and ionic strength:	 0.00 25.0
+Na+ + H3BO3 = NaH2BO3 + H+
+	log_k	-9.036
+	delta_h	0	kJ
+	-gamma	2.5	0
+		#                  Id:	5000901
+		#        log K source:	NIST46.4                      
+		#      Delta H source:	MTQ3.11                       
+		#T and ionic strength:	 0.00 25.0
+CrO4-2 + H+ = HCrO4-
+	log_k	6.51
+	delta_h	2	kJ
+	-gamma	0	0
+		#                  Id:	2123300
+		#        log K source:	NIST46.4                      
+		#      Delta H source:	NIST46.4                      
+		#T and ionic strength:	 0.00 25.0
+CrO4-2 + 2H+ = H2CrO4
+	log_k	6.4188
+	delta_h	39	kJ
+	-gamma	0	0
+		#                  Id:	2123301
+		#        log K source:	NIST46.4                      
+		#      Delta H source:	NIST46.4                      
+		#T and ionic strength:	 0.00 20.0
+2CrO4-2 + 2H+ = Cr2O7-2 + H2O
+	log_k	14.56
+	delta_h	-15	kJ
+	-gamma	0	0
+		#                  Id:	2123302
+		#        log K source:	NIST46.4                      
+		#      Delta H source:	NIST46.4                      
+		#T and ionic strength:	 0.00 25.0
+CrO4-2 + Cl- + 2H+ = CrO3Cl- + H2O
+	log_k	7.3086
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	2121800
+		#        log K source:	MTQ3.11                       
+		#      Delta H source:	MTQ3.11                       
+		#T and ionic strength:	          
+CrO4-2 + SO4-2 + 2H+ = CrO3SO4-2 + H2O
+	log_k	8.9937
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	2127320
+		#        log K source:	MTQ3.11                       
+		#      Delta H source:	MTQ3.11                       
+		#T and ionic strength:	          
+CrO4-2 + 4H+ + PO4-3 = CrO3H2PO4- + H2O
+	log_k	29.3634
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	2125800
+		#        log K source:	MTQ3.11                       
+		#      Delta H source:	MTQ3.11                       
+		#T and ionic strength:	          
+CrO4-2 + 3H+ + PO4-3 = CrO3HPO4-2 + H2O
+	log_k	26.6806
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	2125801
+		#        log K source:	MTQ3.11                       
+		#      Delta H source:	MTQ3.11                       
+		#T and ionic strength:	          
+CrO4-2 + Na+ = NaCrO4-
+	log_k	0.6963
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	5002120
+		#        log K source:	MTQ3.11                       
+		#      Delta H source:	MTQ3.11                       
+		#T and ionic strength:	          
+K+ + CrO4-2 = KCrO4-
+	log_k	0.57
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	4102120
+		#        log K source:	NIST46.4                      
+		#      Delta H source:	MTQ3.11                       
+		#T and ionic strength:	 0.00 18.0
+MoO4-2 + H+ = HMoO4-
+	log_k	4.2988
+	delta_h	20	kJ
+	-gamma	0	0
+		#                  Id:	3304801
+		#        log K source:	NIST46.4                      
+		#      Delta H source:	NIST46.4                      
+		#T and ionic strength:	 0.00 20.0
+MoO4-2 + 2H+ = H2MoO4
+	log_k	8.1636
+	delta_h	-26	kJ
+	-gamma	0	0
+		#                  Id:	3304802
+		#        log K source:	NIST46.4                      
+		#      Delta H source:	NIST46.4                      
+		#T and ionic strength:	 0.00 20.0
+7MoO4-2 + 8H+ = Mo7O24-6 + 4H2O
+	log_k	52.99
+	delta_h	-228	kJ
+	-gamma	0	0
+		#                  Id:	3304803
+		#        log K source:	NIST46.4                      
+		#      Delta H source:	NIST46.4                      
+		#T and ionic strength:	 0.10 25.0
+7MoO4-2 + 9H+ = HMo7O24-5 + 4H2O
+	log_k	59.3768
+	delta_h	-218	kJ
+	-gamma	0	0
+		#                  Id:	3304804
+		#        log K source:	NIST46.4                      
+		#      Delta H source:	NIST46.4                      
+		#T and ionic strength:	 0.10 25.0
+7MoO4-2 + 10H+ = H2Mo7O24-4 + 4H2O
+	log_k	64.159
+	delta_h	-215	kJ
+	-gamma	0	0
+		#                  Id:	3304805
+		#        log K source:	NIST46.4                      
+		#      Delta H source:	NIST46.4                      
+		#T and ionic strength:	 0.10 25.0
+7MoO4-2 + 11H+ = H3Mo7O24-3 + 4H2O
+	log_k	67.405
+	delta_h	-217	kJ
+	-gamma	0	0
+		#                  Id:	3304806
+		#        log K source:	NIST46.4                      
+		#      Delta H source:	NIST46.4                      
+		#T and ionic strength:	 1.00 25.0
+6MoO4-2 + Al+3 + 6H+ = AlMo6O21-3 + 3H2O
+	log_k	54.9925
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	304801
+		#        log K source:	NIST46.4                      
+		#      Delta H source:	MTQ3.11                       
+		#T and ionic strength:	 0.50 25.0
+MoO4-2 + 2Ag+ = Ag2MoO4
+	log_k	-0.4219
+	delta_h	-1.18	kJ
+	-gamma	0	0
+		#                  Id:	204801
+		#        log K source:	Bard85                        
+		#      Delta H source:	Bard85                        
+		#T and ionic strength:	          
+VO2+ + 2H2O = VO4-3 + 4H+
+	log_k	-30.2
+	delta_h	-25	kJ
+	-gamma	0	0
+		#                  Id:	9033303
+		#        log K source:	NIST46.4                      
+		#      Delta H source:	NIST46.4                      
+		#T and ionic strength:	 0.00 25.0
+VO2+ + 2H2O = HVO4-2 + 3H+
+	log_k	-15.9
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	9033302
+		#        log K source:	NIST46.3                      
+		#      Delta H source:	NIST46.3                      
+		#T and ionic strength:	 0.00 25.0
+VO2+ + 2H2O = H2VO4- + 2H+
+	log_k	-7.3
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	9033301
+		#        log K source:	NIST46.3                      
+		#      Delta H source:	NIST46.3                      
+		#T and ionic strength:	 0.00 25.0
+VO2+ + 2H2O = H3VO4 + H+
+	log_k	-3.3
+	delta_h	44.4759	kJ
+	-gamma	0	0
+		#                  Id:	9033300
+		#        log K source:	MTQ3.11                       
+		#      Delta H source:	MTQ3.11                       
+		#T and ionic strength:	          
+2VO2+ + 3H2O = V2O7-4 + 6H+
+	log_k	-31.24
+	delta_h	-28	kJ
+	-gamma	0	0
+		#                  Id:	9030020
+		#        log K source:	NIST46.3                      
+		#      Delta H source:	NIST46.3                      
+		#T and ionic strength:	 0.00 25.0
+2VO2+ + 3H2O = HV2O7-3 + 5H+
+	log_k	-20.67
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	9030021
+		#        log K source:	NIST46.3                      
+		#      Delta H source:	MTQ3.11                       
+		#T and ionic strength:	 0.00 25.0
+2VO2+ + 3H2O = H3V2O7- + 3H+
+	log_k	-3.79
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	9030022
+		#        log K source:	MTQ3.11                       
+		#      Delta H source:	MTQ3.11                       
+		#T and ionic strength:	          
+3VO2+ + 3H2O = V3O9-3 + 6H+
+	log_k	-15.88
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	9030023
+		#        log K source:	MTQ3.11                       
+		#      Delta H source:	MTQ3.11                       
+		#T and ionic strength:	          
+4VO2+ + 4H2O = V4O12-4 + 8H+
+	log_k	-20.56
+	delta_h	-87	kJ
+	-gamma	0	0
+		#                  Id:	9030024
+		#        log K source:	NIST46.3                      
+		#      Delta H source:	NIST46.3                      
+		#T and ionic strength:	 0.00 25.0
+10VO2+ + 8H2O = V10O28-6 + 16H+
+	log_k	-24.0943
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	9030025
+		#        log K source:	NIST46.4                      
+		#      Delta H source:	MTQ3.11                       
+		#T and ionic strength:	 0.10 20.0
+10VO2+ + 8H2O = HV10O28-5 + 15H+
+	log_k	-15.9076
+	delta_h	90.0397	kJ
+	-gamma	0	0
+		#                  Id:	9030026
+		#        log K source:	NIST46.4                      
+		#      Delta H source:	MTQ3.11                       
+		#T and ionic strength:	 0.10 20.0
+10VO2+ + 8H2O = H2V10O28-4 + 14H+
+	log_k	-10.7
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	9030027
+		#        log K source:	NIST46.3                      
+		#      Delta H source:	MTQ3.11                       
+		#T and ionic strength:	 0.00 25.0
+Benzoate- + H+ = H(Benzoate)
+	log_k	4.202
+	delta_h	-0.4602	kJ
+	-gamma	0	0
+		#                  Id:	3309171
+		#        log K source:	NIST46.2                      
+		#      Delta H source:	NIST46.2                      
+		#T and ionic strength:	          
+Benzoate- + Pb+2 = Pb(Benzoate)+
+	log_k	2.4
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	6009171
+		#        log K source:	NIST46.2                      
+		#      Delta H source:	NIST46.2                      
+		#T and ionic strength:	          
+Benzoate- + Al+3 = Al(Benzoate)+2
+	log_k	2.05
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	309171
+		#        log K source:	NIST46.2                      
+		#      Delta H source:	NIST46.2                      
+		#T and ionic strength:	          
+Benzoate- + Al+3 + H2O = AlOH(Benzoate)+ + H+
+	log_k	-0.56
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	309172
+		#        log K source:	NIST46.2                      
+		#      Delta H source:	NIST46.2                      
+		#T and ionic strength:	          
+Benzoate- + Zn+2 = Zn(Benzoate)+
+	log_k	1.7
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	9509171
+		#        log K source:	SCD2.62                       
+		#      Delta H source:	SCD2.62                       
+		#T and ionic strength:	          
+Benzoate- + Cd+2 = Cd(Benzoate)+
+	log_k	1.8
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	1609171
+		#        log K source:	NIST46.2                      
+		#      Delta H source:	NIST46.2                      
+		#T and ionic strength:	          
+2Benzoate- + Cd+2 = Cd(Benzoate)2
+	log_k	1.82
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	1609172
+		#        log K source:	SCD2.62                       
+		#      Delta H source:	SCD2.62                       
+		#T and ionic strength:	          
+Benzoate- + Cu+2 = Cu(Benzoate)+
+	log_k	2.19
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	2319171
+		#        log K source:	NIST46.2                      
+		#      Delta H source:	NIST46.2                      
+		#T and ionic strength:	          
+Benzoate- + Ag+ = Ag(Benzoate)
+	log_k	0.91
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	209171
+		#        log K source:	NIST46.2                      
+		#      Delta H source:	NIST46.2                      
+		#T and ionic strength:	          
+Benzoate- + Ni+2 = Ni(Benzoate)+
+	log_k	1.86
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	5409171
+		#        log K source:	SCD2.62                       
+		#      Delta H source:	SCD2.62                       
+		#T and ionic strength:	          
+Co+2 + Benzoate- = Co(Benzoate)+
+	log_k	1.0537
+	delta_h	12	kJ
+	-gamma	0	0
+		#                  Id:	2009171
+		#        log K source:	NIST46.4                      
+		#      Delta H source:	NIST46.4                      
+		#T and ionic strength:	 0.50 30.0
+Benzoate- + Mn+2 = Mn(Benzoate)+
+	log_k	2.06
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	4709171
+		#        log K source:	NIST46.2                      
+		#      Delta H source:	NIST46.2                      
+		#T and ionic strength:	          
+Benzoate- + Mg+2 = Mg(Benzoate)+
+	log_k	1.26
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	4609171
+		#        log K source:	SCD2.62                       
+		#      Delta H source:	SCD2.62                       
+		#T and ionic strength:	          
+Benzoate- + Ca+2 = Ca(Benzoate)+
+	log_k	1.55
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	1509171
+		#        log K source:	SCD2.62                       
+		#      Delta H source:	SCD2.62                       
+		#T and ionic strength:	          
+Phenylacetate- + H+ = H(Phenylacetate)
+	log_k	4.31
+	delta_h	2.1757	kJ
+	-gamma	0	0
+		#                  Id:	3309181
+		#        log K source:	NIST46.2                      
+		#      Delta H source:	NIST46.2                      
+		#T and ionic strength:	          
+Phenylacetate- + Zn+2 = Zn(Phenylacetate)+
+	log_k	1.57
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	9509181
+		#        log K source:	NIST46.2                      
+		#      Delta H source:	NIST46.2                      
+		#T and ionic strength:	          
+Phenylacetate- + Cu+2 = Cu(Phenylacetate)+
+	log_k	1.97
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	2319181
+		#        log K source:	NIST46.2                      
+		#      Delta H source:	NIST46.2                      
+		#T and ionic strength:	          
+Co+2 + Phenylacetate- = Co(Phenylacetate)+
+	log_k	0.591
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	2009181
+		#        log K source:	NIST46.4                      
+		#      Delta H source:	NIST46.2                      
+		#T and ionic strength:	 2.00 25.0
+Co+2 + 2Phenylacetate- = Co(Phenylacetate)2
+	log_k	0.4765
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	2009182
+		#        log K source:	NIST46.4                      
+		#      Delta H source:	NIST46.2                      
+		#T and ionic strength:	 2.00 25.0
+Isophthalate-2 + H+ = H(Isophthalate)-
+	log_k	4.5
+	delta_h	1.6736	kJ
+	-gamma	0	0
+		#                  Id:	3309201
+		#        log K source:	NIST46.2                      
+		#      Delta H source:	NIST46.2                      
+		#T and ionic strength:	          
+Isophthalate-2 + 2H+ = H2(Isophthalate)
+	log_k	8
+	delta_h	1.6736	kJ
+	-gamma	0	0
+		#                  Id:	3309202
+		#        log K source:	NIST46.2                      
+		#      Delta H source:	NIST46.2                      
+		#T and ionic strength:	          
+Isophthalate-2 + Pb+2 = Pb(Isophthalate)
+	log_k	2.99
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	6009201
+		#        log K source:	NIST46.2                      
+		#      Delta H source:	NIST46.2                      
+		#T and ionic strength:	          
+2Isophthalate-2 + Pb+2 = Pb(Isophthalate)2-2
+	log_k	4.18
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	6009202
+		#        log K source:	NIST46.2                      
+		#      Delta H source:	NIST46.2                      
+		#T and ionic strength:	          
+Isophthalate-2 + Pb+2 + H+ = PbH(Isophthalate)+
+	log_k	6.69
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	6009203
+		#        log K source:	NIST46.2                      
+		#      Delta H source:	NIST46.2                      
+		#T and ionic strength:	          
+Isophthalate-2 + Cd+2 = Cd(Isophthalate)
+	log_k	2.15
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	1609201
+		#        log K source:	NIST46.2                      
+		#      Delta H source:	NIST46.2                      
+		#T and ionic strength:	          
+2Isophthalate-2 + Cd+2 = Cd(Isophthalate)2-2
+	log_k	2.99
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	1609202
+		#        log K source:	NIST46.2                      
+		#      Delta H source:	NIST46.2                      
+		#T and ionic strength:	          
+Isophthalate-2 + Cd+2 + H+ = CdH(Isophthalate)+
+	log_k	5.73
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	1609203
+		#        log K source:	NIST46.2                      
+		#      Delta H source:	NIST46.2                      
+		#T and ionic strength:	          
+Isophthalate-2 + Ca+2 = Ca(Isophthalate)
+	log_k	2
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	1509200
+		#        log K source:	NIST46.2                      
+		#      Delta H source:	NIST46.2                      
+		#T and ionic strength:	          
+Isophthalate-2 + Ba+2 = Ba(Isophthalate)
+	log_k	1.55
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	1009201
+		#        log K source:	NIST46.2                      
+		#      Delta H source:	NIST46.2                      
+		#T and ionic strength:	          
+H+ + Diethylamine = H(Diethylamine)+
+	log_k	10.933
+	delta_h	-53.1368	kJ
+	-gamma	0	0
+		#                  Id:	3309551
+		#        log K source:	NIST46.2                      
+		#      Delta H source:	NIST46.2                      
+		#T and ionic strength:	          
+Zn+2 + Diethylamine = Zn(Diethylamine)+2
+	log_k	2.74
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	9509551
+		#        log K source:	SCD2.62                       
+		#      Delta H source:	SCD2.62                       
+		#T and ionic strength:	          
+Zn+2 + 2Diethylamine = Zn(Diethylamine)2+2
+	log_k	5.27
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	9509552
+		#        log K source:	SCD2.62                       
+		#      Delta H source:	SCD2.62                       
+		#T and ionic strength:	          
+Zn+2 + 3Diethylamine = Zn(Diethylamine)3+2
+	log_k	7.71
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	9509553
+		#        log K source:	SCD2.62                       
+		#      Delta H source:	SCD2.62                       
+		#T and ionic strength:	          
+Zn+2 + 4Diethylamine = Zn(Diethylamine)4+2
+	log_k	9.84
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	9509554
+		#        log K source:	SCD2.62                       
+		#      Delta H source:	SCD2.62                       
+		#T and ionic strength:	          
+Cd+2 + Diethylamine = Cd(Diethylamine)+2
+	log_k	2.73
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	1609551
+		#        log K source:	SCD2.62                       
+		#      Delta H source:	SCD2.62                       
+		#T and ionic strength:	          
+Cd+2 + 2Diethylamine = Cd(Diethylamine)2+2
+	log_k	4.86
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	1609552
+		#        log K source:	SCD2.62                       
+		#      Delta H source:	SCD2.62                       
+		#T and ionic strength:	          
+Cd+2 + 3Diethylamine = Cd(Diethylamine)3+2
+	log_k	6.37
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	1609553
+		#        log K source:	SCD2.62                       
+		#      Delta H source:	SCD2.62                       
+		#T and ionic strength:	          
+Cd+2 + 4Diethylamine = Cd(Diethylamine)4+2
+	log_k	7.32
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	1609554
+		#        log K source:	SCD2.62                       
+		#      Delta H source:	SCD2.62                       
+		#T and ionic strength:	          
+Ag+ + Diethylamine = Ag(Diethylamine)+
+	log_k	2.98
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	209551
+		#        log K source:	NIST46.2                      
+		#      Delta H source:	NIST46.2                      
+		#T and ionic strength:	          
+Ag+ + 2Diethylamine = Ag(Diethylamine)2+
+	log_k	6.38
+	delta_h	-44.7688	kJ
+	-gamma	0	0
+		#                  Id:	209552
+		#        log K source:	NIST46.2                      
+		#      Delta H source:	NIST46.2                      
+		#T and ionic strength:	          
+Ni+2 + Diethylamine = Ni(Diethylamine)+2
+	log_k	2.78
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	5409551
+		#        log K source:	SCD2.62                       
+		#      Delta H source:	SCD2.62                       
+		#T and ionic strength:	          
+Ni+2 + 2Diethylamine = Ni(Diethylamine)2+2
+	log_k	4.97
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	5409552
+		#        log K source:	SCD2.62                       
+		#      Delta H source:	SCD2.62                       
+		#T and ionic strength:	          
+Ni+2 + 3Diethylamine = Ni(Diethylamine)3+2
+	log_k	6.72
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	5409553
+		#        log K source:	SCD2.62                       
+		#      Delta H source:	SCD2.62                       
+		#T and ionic strength:	          
+Ni+2 + 4Diethylamine = Ni(Diethylamine)4+2
+	log_k	7.93
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	5409554
+		#        log K source:	SCD2.62                       
+		#      Delta H source:	SCD2.62                       
+		#T and ionic strength:	          
+Ni+2 + 5Diethylamine = Ni(Diethylamine)5+2
+	log_k	8.87
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	5409555
+		#        log K source:	SCD2.62                       
+		#      Delta H source:	SCD2.62                       
+		#T and ionic strength:	          
+H+ + Butylamine = H(Butylamine)+
+	log_k	10.64
+	delta_h	-58.2831	kJ
+	-gamma	0	0
+		#                  Id:	3309561
+		#        log K source:	NIST46.2                      
+		#      Delta H source:	NIST46.2                      
+		#T and ionic strength:	          
+Hg(OH)2 + Butylamine + 2H+ = Hg(Butylamine)+2 + 2H2O
+	log_k	14.84
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	3619561
+		#        log K source:	NIST46.2                      
+		#      Delta H source:	NIST46.2                      
+		#T and ionic strength:	          
+Hg(OH)2 + 2Butylamine + 2H+ = Hg(Butylamine)2+2 + 2H2O
+	log_k	24.24
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	3619562
+		#        log K source:	NIST46.2                      
+		#      Delta H source:	NIST46.2                      
+		#T and ionic strength:	          
+Hg(OH)2 + 3Butylamine + 2H+ = Hg(Butylamine)3+2 + 2H2O
+	log_k	25.1
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	3619563
+		#        log K source:	NIST46.2                      
+		#      Delta H source:	NIST46.2                      
+		#T and ionic strength:	          
+Hg(OH)2 + 4Butylamine + 2H+ = Hg(Butylamine)4+2 + 2H2O
+	log_k	26.1
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	3619564
+		#        log K source:	NIST46.2                      
+		#      Delta H source:	NIST46.2                      
+		#T and ionic strength:	          
+Ag+ + Butylamine = Ag(Butylamine)+
+	log_k	3.42
+	delta_h	-16.736	kJ
+	-gamma	0	0
+		#                  Id:	209561
+		#        log K source:	NIST46.2                      
+		#      Delta H source:	NIST46.2                      
+		#T and ionic strength:	          
+Ag+ + 2Butylamine = Ag(Butylamine)2+
+	log_k	7.47
+	delta_h	-52.7184	kJ
+	-gamma	0	0
+		#                  Id:	209562
+		#        log K source:	NIST46.2                      
+		#      Delta H source:	NIST46.2                      
+		#T and ionic strength:	          
+H+ + Methylamine = H(Methylamine)+
+	log_k	10.64
+	delta_h	-55.2288	kJ
+	-gamma	0	0
+		#                  Id:	3309581
+		#        log K source:	NIST46.2                      
+		#      Delta H source:	NIST46.2                      
+		#T and ionic strength:	          
+Cd+2 + Methylamine = Cd(Methylamine)+2
+	log_k	2.75
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	1609581
+		#        log K source:	NIST46.2                      
+		#      Delta H source:	NIST46.2                      
+		#T and ionic strength:	          
+Cd+2 + 2Methylamine = Cd(Methylamine)2+2
+	log_k	4.81
+	delta_h	-29.288	kJ
+	-gamma	0	0
+		#                  Id:	1609582
+		#        log K source:	NIST46.2                      
+		#      Delta H source:	NIST46.2                      
+		#T and ionic strength:	          
+Cd+2 + 3Methylamine = Cd(Methylamine)3+2
+	log_k	5.94
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	1609583
+		#        log K source:	NIST46.2                      
+		#      Delta H source:	NIST46.2                      
+		#T and ionic strength:	          
+Cd+2 + 4Methylamine = Cd(Methylamine)4+2
+	log_k	6.55
+	delta_h	-58.576	kJ
+	-gamma	0	0
+		#                  Id:	1609584
+		#        log K source:	NIST46.2                      
+		#      Delta H source:	NIST46.2                      
+		#T and ionic strength:	          
+Hg(OH)2 + Methylamine + 2H+ = Hg(Methylamine)+2 + 2H2O
+	log_k	14.76
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	3619581
+		#        log K source:	NIST46.2                      
+		#      Delta H source:	NIST46.2                      
+		#T and ionic strength:	          
+Hg(OH)2 + 2Methylamine + 2H+ = Hg(Methylamine)2+2 + 2H2O
+	log_k	23.96
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	3619582
+		#        log K source:	NIST46.2                      
+		#      Delta H source:	NIST46.2                      
+		#T and ionic strength:	          
+Hg(OH)2 + 3Methylamine + 2H+ = Hg(Methylamine)3+2 + 2H2O
+	log_k	24.3
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	3619583
+		#        log K source:	NIST46.2                      
+		#      Delta H source:	NIST46.2                      
+		#T and ionic strength:	          
+Hg(OH)2 + 4Methylamine + 2H+ = Hg(Methylamine)4+2 + 2H2O
+	log_k	24.6
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	3619584
+		#        log K source:	NIST46.2                      
+		#      Delta H source:	NIST46.2                      
+		#T and ionic strength:	          
+Cu+2 + Methylamine = Cu(Methylamine)+2
+	log_k	4.11
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	2319581
+		#        log K source:	NIST46.2                      
+		#      Delta H source:	NIST46.2                      
+		#T and ionic strength:	          
+Cu+2 + 2Methylamine = Cu(Methylamine)2+2
+	log_k	7.51
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	2319582
+		#        log K source:	NIST46.2                      
+		#      Delta H source:	NIST46.2                      
+		#T and ionic strength:	          
+Cu+2 + 3Methylamine = Cu(Methylamine)3+2
+	log_k	10.21
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	2319583
+		#        log K source:	NIST46.2                      
+		#      Delta H source:	NIST46.2                      
+		#T and ionic strength:	          
+Cu+2 + 4Methylamine = Cu(Methylamine)4+2
+	log_k	12.08
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	2319584
+		#        log K source:	NIST46.2                      
+		#      Delta H source:	NIST46.2                      
+		#T and ionic strength:	          
+Ag+ + Methylamine = Ag(Methylamine)+
+	log_k	3.07
+	delta_h	-12.552	kJ
+	-gamma	0	0
+		#                  Id:	209581
+		#        log K source:	NIST46.2                      
+		#      Delta H source:	NIST46.2                      
+		#T and ionic strength:	          
+Ag+ + 2Methylamine = Ag(Methylamine)2+
+	log_k	6.89
+	delta_h	-48.9528	kJ
+	-gamma	0	0
+		#                  Id:	209582
+		#        log K source:	NIST46.2                      
+		#      Delta H source:	NIST46.2                      
+		#T and ionic strength:	          
+Ni+2 + Methylamine = Ni(Methylamine)+2
+	log_k	2.23
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	5409581
+		#        log K source:	NIST46.2                      
+		#      Delta H source:	NIST46.2                      
+		#T and ionic strength:	          
+H+ + Dimethylamine = H(Dimethylamine)+
+	log_k	10.774
+	delta_h	-50.208	kJ
+	-gamma	0	0
+		#                  Id:	3309591
+		#        log K source:	NIST46.2                      
+		#      Delta H source:	NIST46.2                      
+		#T and ionic strength:	          
+Ag+ + 2Dimethylamine = Ag(Dimethylamine)2+
+	log_k	5.37
+	delta_h	-40.5848	kJ
+	-gamma	0	0
+		#                  Id:	209591
+		#        log K source:	NIST46.2                      
+		#      Delta H source:	NIST46.2                      
+		#T and ionic strength:	          
+Ni+2 + Dimethylamine = Ni(Dimethylamine)+2
+	log_k	1.47
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	5409591
+		#        log K source:	NIST46.2                      
+		#      Delta H source:	NIST46.2                      
+		#T and ionic strength:	          
+H+ + Hexylamine = H(Hexylamine)+
+	log_k	10.63
+	delta_h	-58.576	kJ
+	-gamma	0	0
+		#                  Id:	3309611
+		#        log K source:	NIST46.2                      
+		#      Delta H source:	NIST46.2                      
+		#T and ionic strength:	          
+Ag+ + Hexylamine = Ag(Hexylamine)+
+	log_k	3.54
+	delta_h	-25.104	kJ
+	-gamma	0	0
+		#                  Id:	209611
+		#        log K source:	NIST46.2                      
+		#      Delta H source:	NIST46.2                      
+		#T and ionic strength:	          
+Ag+ + 2Hexylamine = Ag(Hexylamine)2+
+	log_k	7.55
+	delta_h	-53.1368	kJ
+	-gamma	0	0
+		#                  Id:	209612
+		#        log K source:	NIST46.2                      
+		#      Delta H source:	NIST46.2                      
+		#T and ionic strength:	          
+H+ + Ethylenediamine = H(Ethylenediamine)+
+	log_k	9.928
+	delta_h	-49.7896	kJ
+	-gamma	0	0
+		#                  Id:	3309631
+		#        log K source:	NIST46.2                      
+		#      Delta H source:	NIST46.2                      
+		#T and ionic strength:	          
+2H+ + Ethylenediamine = H2(Ethylenediamine)+2
+	log_k	16.776
+	delta_h	-95.3952	kJ
+	-gamma	0	0
+		#                  Id:	3309632
+		#        log K source:	NIST46.2                      
+		#      Delta H source:	NIST46.2                      
+		#T and ionic strength:	          
+Pb+2 + Ethylenediamine = Pb(Ethylenediamine)+2
+	log_k	5.04
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	6009631
+		#        log K source:	NIST46.2                      
+		#      Delta H source:	NIST46.2                      
+		#T and ionic strength:	          
+Pb+2 + 2Ethylenediamine = Pb(Ethylenediamine)2+2
+	log_k	8.5
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	6009632
+		#        log K source:	NIST46.2                      
+		#      Delta H source:	NIST46.2                      
+		#T and ionic strength:	          
+Zn+2 + Ethylenediamine = Zn(Ethylenediamine)+2
+	log_k	5.66
+	delta_h	-29.288	kJ
+	-gamma	0	0
+		#                  Id:	9509631
+		#        log K source:	NIST46.2                      
+		#      Delta H source:	NIST46.2                      
+		#T and ionic strength:	          
+Zn+2 + 2Ethylenediamine = Zn(Ethylenediamine)2+2
+	log_k	10.6
+	delta_h	-48.116	kJ
+	-gamma	0	0
+		#                  Id:	9509632
+		#        log K source:	NIST46.2                      
+		#      Delta H source:	NIST46.2                      
+		#T and ionic strength:	          
+Zn+2 + 3Ethylenediamine = Zn(Ethylenediamine)3+2
+	log_k	13.9
+	delta_h	-71.5464	kJ
+	-gamma	0	0
+		#                  Id:	9509633
+		#        log K source:	NIST46.2                      
+		#      Delta H source:	NIST46.2                      
+		#T and ionic strength:	          
+Cd+2 + Ethylenediamine = Cd(Ethylenediamine)+2
+	log_k	5.41
+	delta_h	-28.4512	kJ
+	-gamma	0	0
+		#                  Id:	1609631
+		#        log K source:	NIST46.2                      
+		#      Delta H source:	NIST46.2                      
+		#T and ionic strength:	          
+Cd+2 + 2Ethylenediamine = Cd(Ethylenediamine)2+2
+	log_k	9.9
+	delta_h	-55.6472	kJ
+	-gamma	0	0
+		#                  Id:	1609632
+		#        log K source:	NIST46.2                      
+		#      Delta H source:	NIST46.2                      
+		#T and ionic strength:	          
+Cd+2 + 3Ethylenediamine = Cd(Ethylenediamine)3+2
+	log_k	11.6
+	delta_h	-82.4248	kJ
+	-gamma	0	0
+		#                  Id:	1609633
+		#        log K source:	NIST46.2                      
+		#      Delta H source:	NIST46.2                      
+		#T and ionic strength:	          
+Hg(OH)2 + Ethylenediamine + 2H+ = Hg(Ethylenediamine)+2 + 2H2O
+	log_k	20.4
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	3619631
+		#        log K source:	NIST46.2                      
+		#      Delta H source:	NIST46.2                      
+		#T and ionic strength:	          
+Hg(OH)2 + 2Ethylenediamine + 2H+ = Hg(Ethylenediamine)2+2 + 2H2O
+	log_k	29.3
+	delta_h	-173.218	kJ
+	-gamma	0	0
+		#                  Id:	3619632
+		#        log K source:	NIST46.2                      
+		#      Delta H source:	NIST46.2                      
+		#T and ionic strength:	          
+Hg(OH)2 + 2Ethylenediamine + 3H+ = HgH(Ethylenediamine)2+3 + 2H2O
+	log_k	34.7
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	3619633
+		#        log K source:	NIST46.2                      
+		#      Delta H source:	NIST46.2                      
+		#T and ionic strength:	          
+Cu+ + 2Ethylenediamine = Cu(Ethylenediamine)2+
+	log_k	11.2
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	2309631
+		#        log K source:	NIST46.2                      
+		#      Delta H source:	NIST46.2                      
+		#T and ionic strength:	          
+Cu+2 + Ethylenediamine = Cu(Ethylenediamine)+2
+	log_k	10.5
+	delta_h	-52.7184	kJ
+	-gamma	0	0
+		#                  Id:	2319631
+		#        log K source:	NIST46.2                      
+		#      Delta H source:	NIST46.2                      
+		#T and ionic strength:	          
+Cu+2 + 2Ethylenediamine = Cu(Ethylenediamine)2+2
+	log_k	19.6
+	delta_h	-105.437	kJ
+	-gamma	0	0
+		#                  Id:	2319632
+		#        log K source:	NIST46.2                      
+		#      Delta H source:	NIST46.2                      
+		#T and ionic strength:	          
+Ag+ + Ethylenediamine = Ag(Ethylenediamine)+
+	log_k	4.6
+	delta_h	-48.9528	kJ
+	-gamma	0	0
+		#                  Id:	209631
+		#        log K source:	NIST46.2                      
+		#      Delta H source:	NIST46.2                      
+		#T and ionic strength:	          
+Ag+ + 2Ethylenediamine = Ag(Ethylenediamine)2+
+	log_k	7.5
+	delta_h	-52.3	kJ
+	-gamma	0	0
+		#                  Id:	209632
+		#        log K source:	NIST46.2                      
+		#      Delta H source:	NIST46.2                      
+		#T and ionic strength:	          
+Ag+ + Ethylenediamine + H+ = AgH(Ethylenediamine)+2
+	log_k	11.99
+	delta_h	-75.312	kJ
+	-gamma	0	0
+		#                  Id:	209633
+		#        log K source:	NIST46.2                      
+		#      Delta H source:	NIST46.2                      
+		#T and ionic strength:	          
+2Ag+ + Ethylenediamine = Ag2(Ethylenediamine)+2
+	log_k	6.5
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	209634
+		#        log K source:	NIST46.2                      
+		#      Delta H source:	NIST46.2                      
+		#T and ionic strength:	          
+2Ag+ + 2Ethylenediamine = Ag2(Ethylenediamine)2+2
+	log_k	12.7
+	delta_h	-97.0688	kJ
+	-gamma	0	0
+		#                  Id:	209635
+		#        log K source:	NIST46.2                      
+		#      Delta H source:	NIST46.2                      
+		#T and ionic strength:	          
+Ag+ + 2Ethylenediamine + 2H+ = Ag(HEthylenediamine)2+3
+	log_k	24
+	delta_h	-150.206	kJ
+	-gamma	0	0
+		#                  Id:	209636
+		#        log K source:	NIST46.2                      
+		#      Delta H source:	NIST46.2                      
+		#T and ionic strength:	          
+Ag+ + 2Ethylenediamine + H+ = AgH(Ethylenediamine)2+2
+	log_k	8.4
+	delta_h	-47.6976	kJ
+	-gamma	0	0
+		#                  Id:	209637
+		#        log K source:	NIST46.2                      
+		#      Delta H source:	NIST46.2                      
+		#T and ionic strength:	          
+Ni+2 + Ethylenediamine = Ni(Ethylenediamine)+2
+	log_k	7.32
+	delta_h	-37.656	kJ
+	-gamma	0	0
+		#                  Id:	5409631
+		#        log K source:	NIST46.2                      
+		#      Delta H source:	NIST46.2                      
+		#T and ionic strength:	          
+Ni+2 + 2Ethylenediamine = Ni(Ethylenediamine)2+2
+	log_k	13.5
+	delta_h	-76.5672	kJ
+	-gamma	0	0
+		#                  Id:	5409632
+		#        log K source:	NIST46.2                      
+		#      Delta H source:	NIST46.2                      
+		#T and ionic strength:	          
+Ni+2 + 3Ethylenediamine = Ni(Ethylenediamine)3+2
+	log_k	17.6
+	delta_h	-117.152	kJ
+	-gamma	0	0
+		#                  Id:	5409633
+		#        log K source:	NIST46.2                      
+		#      Delta H source:	NIST46.2                      
+		#T and ionic strength:	          
+Co+2 + Ethylenediamine = Co(Ethylenediamine)+2
+	log_k	5.5
+	delta_h	-28	kJ
+	-gamma	0	0
+		#                  Id:	2009631
+		#        log K source:	NIST46.4                      
+		#      Delta H source:	NIST46.4                      
+		#T and ionic strength:	 0.10 25.0
+Co+2 + 2Ethylenediamine = Co(Ethylenediamine)2+2
+	log_k	10.1
+	delta_h	-58.5	kJ
+	-gamma	0	0
+		#                  Id:	2009632
+		#        log K source:	NIST46.4                      
+		#      Delta H source:	NIST46.4                      
+		#T and ionic strength:	 0.10 25.0
+Co+2 + 3Ethylenediamine = Co(Ethylenediamine)3+2
+	log_k	13.2
+	delta_h	-92.8	kJ
+	-gamma	0	0
+		#                  Id:	2009633
+		#        log K source:	NIST46.4                      
+		#      Delta H source:	NIST46.4                      
+		#T and ionic strength:	 0.10 25.0
+Co+3 + 2Ethylenediamine = Co(Ethylenediamine)2+3
+	log_k	34.7
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	2019631
+		#        log K source:	NIST46.4                      
+		#      Delta H source:	NIST46.2                      
+		#T and ionic strength:	 1.00 25.0
+Co+3 + 3Ethylenediamine = Co(Ethylenediamine)3+3
+	log_k	48.69
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	2019632
+		#        log K source:	NIST46.4                      
+		#      Delta H source:	NIST46.2                      
+		#T and ionic strength:	 1.50 30.0
+Fe+2 + Ethylenediamine = Fe(Ethylenediamine)+2
+	log_k	4.26
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	2809631
+		#        log K source:	NIST46.2                      
+		#      Delta H source:	NIST46.2                      
+		#T and ionic strength:	          
+Fe+2 + 2Ethylenediamine = Fe(Ethylenediamine)2+2
+	log_k	7.73
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	2809632
+		#        log K source:	NIST46.2                      
+		#      Delta H source:	NIST46.2                      
+		#T and ionic strength:	          
+Fe+2 + 3Ethylenediamine = Fe(Ethylenediamine)3+2
+	log_k	10.17
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	2809633
+		#        log K source:	NIST46.2                      
+		#      Delta H source:	NIST46.2                      
+		#T and ionic strength:	          
+Mn+2 + Ethylenediamine = Mn(Ethylenediamine)+2
+	log_k	2.74
+	delta_h	-11.7152	kJ
+	-gamma	0	0
+		#                  Id:	4709631
+		#        log K source:	NIST46.2                      
+		#      Delta H source:	NIST46.2                      
+		#T and ionic strength:	          
+Mn+2 + 2Ethylenediamine = Mn(Ethylenediamine)2+2
+	log_k	4.8
+	delta_h	-25.104	kJ
+	-gamma	0	0
+		#                  Id:	4709632
+		#        log K source:	NIST46.2                      
+		#      Delta H source:	NIST46.2                      
+		#T and ionic strength:	          
+Cr(OH)2+ + 2Ethylenediamine + 2H+ = Cr(Ethylenediamine)2+3 + 2H2O
+	log_k	22.57
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	2119631
+		#        log K source:	NIST46.2                      
+		#      Delta H source:	NIST46.2                      
+		#T and ionic strength:	          
+Cr(OH)2+ + 3Ethylenediamine + 2H+ = Cr(Ethylenediamine)3+3 + 2H2O
+	log_k	29
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	2119632
+		#        log K source:	NIST46.2                      
+		#      Delta H source:	NIST46.2                      
+		#T and ionic strength:	          
+Mg+2 + Ethylenediamine = Mg(Ethylenediamine)+2
+	log_k	0.37
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	4609631
+		#        log K source:	NIST46.2                      
+		#      Delta H source:	NIST46.2                      
+		#T and ionic strength:	          
+Ca+2 + Ethylenediamine = Ca(Ethylenediamine)+2
+	log_k	0.11
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	1509631
+		#        log K source:	NIST46.2                      
+		#      Delta H source:	NIST46.2                      
+		#T and ionic strength:	          
+H+ + Propylamine = H(Propylamine)+
+	log_k	10.566
+	delta_h	-57.53	kJ
+	-gamma	0	0
+		#                  Id:	3309641
+		#        log K source:	NIST46.2                      
+		#      Delta H source:	NIST46.2                      
+		#T and ionic strength:	          
+Zn+2 + Propylamine = Zn(Propylamine)+2
+	log_k	2.42
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	9509641
+		#        log K source:	SCD2.62                       
+		#      Delta H source:	SCD2.62                       
+		#T and ionic strength:	          
+Zn+2 + 2Propylamine = Zn(Propylamine)2+2
+	log_k	4.85
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	9509642
+		#        log K source:	SCD2.62                       
+		#      Delta H source:	SCD2.62                       
+		#T and ionic strength:	          
+Zn+2 + 3Propylamine = Zn(Propylamine)3+2
+	log_k	7.38
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	9509643
+		#        log K source:	SCD2.62                       
+		#      Delta H source:	SCD2.62                       
+		#T and ionic strength:	          
+Zn+2 + 4Propylamine = Zn(Propylamine)4+2
+	log_k	9.49
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	9509644
+		#        log K source:	SCD2.62                       
+		#      Delta H source:	SCD2.62                       
+		#T and ionic strength:	          
+Cd+2 + Propylamine = Cd(Propylamine)+2
+	log_k	2.62
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	1609641
+		#        log K source:	SCD2.62                       
+		#      Delta H source:	SCD2.62                       
+		#T and ionic strength:	          
+Cd+2 + 2Propylamine = Cd(Propylamine)2+2
+	log_k	4.64
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	1609642
+		#        log K source:	SCD2.62                       
+		#      Delta H source:	SCD2.62                       
+		#T and ionic strength:	          
+Cd+2 + 3Propylamine = Cd(Propylamine)3+2
+	log_k	6.03
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	1609643
+		#        log K source:	SCD2.62                       
+		#      Delta H source:	SCD2.62                       
+		#T and ionic strength:	          
+Ag+ + Propylamine = Ag(Propylamine)+
+	log_k	3.45
+	delta_h	-12.552	kJ
+	-gamma	0	0
+		#                  Id:	209641
+		#        log K source:	NIST46.2                      
+		#      Delta H source:	NIST46.2                      
+		#T and ionic strength:	          
+Ag+ + 2Propylamine = Ag(Propylamine)2+
+	log_k	7.44
+	delta_h	-53.1368	kJ
+	-gamma	0	0
+		#                  Id:	209642
+		#        log K source:	NIST46.2                      
+		#      Delta H source:	NIST46.2                      
+		#T and ionic strength:	          
+Ni+2 + Propylamine = Ni(Propylamine)+2
+	log_k	2.81
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	5409641
+		#        log K source:	SCD2.62                       
+		#      Delta H source:	SCD2.62                       
+		#T and ionic strength:	          
+Ni+2 + 2Propylamine = Ni(Propylamine)2+2
+	log_k	5.02
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	5409642
+		#        log K source:	SCD2.62                       
+		#      Delta H source:	SCD2.62                       
+		#T and ionic strength:	          
+Ni+2 + 3Propylamine = Ni(Propylamine)3+2
+	log_k	6.79
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	5409643
+		#        log K source:	SCD2.62                       
+		#      Delta H source:	SCD2.62                       
+		#T and ionic strength:	          
+Ni+2 + 4Propylamine = Ni(Propylamine)4+2
+	log_k	8.31
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	5409644
+		#        log K source:	SCD2.62                       
+		#      Delta H source:	SCD2.62                       
+		#T and ionic strength:	          
+H+ + Isopropylamine = H(Isopropylamine)+
+	log_k	10.67
+	delta_h	-58.3668	kJ
+	-gamma	0	0
+		#                  Id:	3309651
+		#        log K source:	NIST46.2                      
+		#      Delta H source:	NIST46.2                      
+		#T and ionic strength:	          
+Zn+2 + Isopropylamine = Zn(Isopropylamine)+2
+	log_k	2.37
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	9509651
+		#        log K source:	SCD2.62                       
+		#      Delta H source:	SCD2.62                       
+		#T and ionic strength:	          
+Zn+2 + 2Isopropylamine = Zn(Isopropylamine)2+2
+	log_k	4.67
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	9509652
+		#        log K source:	SCD2.62                       
+		#      Delta H source:	SCD2.62                       
+		#T and ionic strength:	          
+Zn+2 + 3Isopropylamine = Zn(Isopropylamine)3+2
+	log_k	7.14
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	9509653
+		#        log K source:	SCD2.62                       
+		#      Delta H source:	SCD2.62                       
+		#T and ionic strength:	          
+Zn+2 + 4Isopropylamine = Zn(Isopropylamine)4+2
+	log_k	9.44
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	9509654
+		#        log K source:	SCD2.62                       
+		#      Delta H source:	SCD2.62                       
+		#T and ionic strength:	          
+Cd+2 + Isopropylamine = Cd(Isopropylamine)+2
+	log_k	2.55
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	1609651
+		#        log K source:	SCD2.62                       
+		#      Delta H source:	SCD2.62                       
+		#T and ionic strength:	          
+Cd+2 + 2Isopropylamine = Cd(Isopropylamine)2+2
+	log_k	4.57
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	1609652
+		#        log K source:	SCD2.62                       
+		#      Delta H source:	SCD2.62                       
+		#T and ionic strength:	          
+Cd+2 + 3Isopropylamine = Cd(Isopropylamine)3+2
+	log_k	6.07
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	1609653
+		#        log K source:	SCD2.62                       
+		#      Delta H source:	SCD2.62                       
+		#T and ionic strength:	          
+Cd+2 + 4Isopropylamine = Cd(Isopropylamine)4+2
+	log_k	6.9
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	1609654
+		#        log K source:	SCD2.62                       
+		#      Delta H source:	SCD2.62                       
+		#T and ionic strength:	          
+Hg(OH)2 + Isopropylamine + 2H+ = Hg(Isopropylamine)+2 + 2H2O
+	log_k	14.85
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	3619651
+		#        log K source:	NIST46.2                      
+		#      Delta H source:	NIST46.2                      
+		#T and ionic strength:	          
+Hg(OH)2 + 2Isopropylamine + 2H+ = Hg(Isopropylamine)2+2 + 2H2O
+	log_k	24.37
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	3619652
+		#        log K source:	NIST46.2                      
+		#      Delta H source:	NIST46.2                      
+		#T and ionic strength:	          
+Ag+ + Isopropylamine = Ag(Isopropylamine)+
+	log_k	3.67
+	delta_h	-23.8488	kJ
+	-gamma	0	0
+		#                  Id:	209651
+		#        log K source:	NIST46.2                      
+		#      Delta H source:	NIST46.2                      
+		#T and ionic strength:	          
+Ag+ + 2Isopropylamine = Ag(Isopropylamine)2+
+	log_k	7.77
+	delta_h	-59.8312	kJ
+	-gamma	0	0
+		#                  Id:	209652
+		#        log K source:	NIST46.2                      
+		#      Delta H source:	NIST46.2                      
+		#T and ionic strength:	          
+Ni+2 + Isopropylamine = Ni(Isopropylamine)+2
+	log_k	2.71
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	5409651
+		#        log K source:	SCD2.62                       
+		#      Delta H source:	SCD2.62                       
+		#T and ionic strength:	          
+Ni+2 + 2Isopropylamine = Ni(Isopropylamine)2+2
+	log_k	4.86
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	5409652
+		#        log K source:	SCD2.62                       
+		#      Delta H source:	SCD2.62                       
+		#T and ionic strength:	          
+Ni+2 + 3Isopropylamine = Ni(Isopropylamine)3+2
+	log_k	6.57
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	5409653
+		#        log K source:	SCD2.62                       
+		#      Delta H source:	SCD2.62                       
+		#T and ionic strength:	          
+Ni+2 + 4Isopropylamine = Ni(Isopropylamine)4+2
+	log_k	7.83
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	5409654
+		#        log K source:	SCD2.62                       
+		#      Delta H source:	SCD2.62                       
+		#T and ionic strength:	          
+Ni+2 + 5Isopropylamine = Ni(Isopropylamine)5+2
+	log_k	8.43
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	5409655
+		#        log K source:	SCD2.62                       
+		#      Delta H source:	SCD2.62                       
+		#T and ionic strength:	          
+H+ + Trimethylamine = H(Trimethylamine)+
+	log_k	9.8
+	delta_h	-36.8192	kJ
+	-gamma	0	0
+		#                  Id:	3309661
+		#        log K source:	NIST46.2                      
+		#      Delta H source:	NIST46.2                      
+		#T and ionic strength:	          
+Ag+ + Trimethylamine = Ag(Trimethylamine)+
+	log_k	1.701
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	209661
+		#        log K source:	SCD2.62                       
+		#      Delta H source:	SCD2.62                       
+		#T and ionic strength:	          
+H+ + Citrate-3 = H(Citrate)-2
+	log_k	6.396
+	delta_h	3.3472	kJ
+	-gamma	0	0
+		#                  Id:	3309671
+		#        log K source:	NIST46.2                      
+		#      Delta H source:	NIST46.2                      
+		#T and ionic strength:	          
+2H+ + Citrate-3 = H2(Citrate)-
+	log_k	11.157
+	delta_h	1.297	kJ
+	-gamma	0	0
+		#                  Id:	3309672
+		#        log K source:	NIST46.2                      
+		#      Delta H source:	NIST46.2                      
+		#T and ionic strength:	          
+3H+ + Citrate-3 = H3(Citrate)
+	log_k	14.285
+	delta_h	-2.7614	kJ
+	-gamma	0	0
+		#                  Id:	3309673
+		#        log K source:	NIST46.2                      
+		#      Delta H source:	NIST46.2                      
+		#T and ionic strength:	          
+Pb+2 + Citrate-3 = Pb(Citrate)-
+	log_k	7.27
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	6009671
+		#        log K source:	SCD2.62                       
+		#      Delta H source:	SCD2.62                       
+		#T and ionic strength:	          
+Pb+2 + 2Citrate-3 = Pb(Citrate)2-4
+	log_k	6.53
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	6009672
+		#        log K source:	NIST46.2                      
+		#      Delta H source:	NIST46.2                      
+		#T and ionic strength:	          
+Al+3 + Citrate-3 = Al(Citrate)
+	log_k	9.97
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	309671
+		#        log K source:	NIST46.2                      
+		#      Delta H source:	NIST46.2                      
+		#T and ionic strength:	          
+Al+3 + 2Citrate-3 = Al(Citrate)2-3
+	log_k	14.8
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	309672
+		#        log K source:	NIST46.2                      
+		#      Delta H source:	NIST46.2                      
+		#T and ionic strength:	          
+Al+3 + Citrate-3 + H+ = AlH(Citrate)+
+	log_k	12.85
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	309673
+		#        log K source:	NIST46.2                      
+		#      Delta H source:	NIST46.2                      
+		#T and ionic strength:	          
+Tl+ + Citrate-3 = Tl(Citrate)-2
+	log_k	1.48
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	8709671
+		#        log K source:	NIST46.2                      
+		#      Delta H source:	NIST46.2                      
+		#T and ionic strength:	          
+Zn+2 + Citrate-3 = Zn(Citrate)-
+	log_k	6.21
+	delta_h	8.368	kJ
+	-gamma	0	0
+		#                  Id:	9509671
+		#        log K source:	NIST46.2                      
+		#      Delta H source:	NIST46.2                      
+		#T and ionic strength:	          
+Zn+2 + 2Citrate-3 = Zn(Citrate)2-4
+	log_k	7.4
+	delta_h	25.104	kJ
+	-gamma	0	0
+		#                  Id:	9509672
+		#        log K source:	NIST46.2                      
+		#      Delta H source:	NIST46.2                      
+		#T and ionic strength:	          
+Zn+2 + Citrate-3 + H+ = ZnH(Citrate)
+	log_k	10.2
+	delta_h	3.3472	kJ
+	-gamma	0	0
+		#                  Id:	9509673
+		#        log K source:	NIST46.2                      
+		#      Delta H source:	NIST46.2                      
+		#T and ionic strength:	          
+Zn+2 + Citrate-3 + 2H+ = ZnH2(Citrate)+
+	log_k	12.84
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	9509674
+		#        log K source:	SCD2.62                       
+		#      Delta H source:	SCD2.62                       
+		#T and ionic strength:	          
+Cd+2 + Citrate-3 = Cd(Citrate)-
+	log_k	4.98
+	delta_h	8.368	kJ
+	-gamma	0	0
+		#                  Id:	1609671
+		#        log K source:	NIST46.2                      
+		#      Delta H source:	NIST46.2                      
+		#T and ionic strength:	          
+Cd+2 + Citrate-3 + H+ = CdH(Citrate)
+	log_k	9.44
+	delta_h	3.3472	kJ
+	-gamma	0	0
+		#                  Id:	1609672
+		#        log K source:	NIST46.2                      
+		#      Delta H source:	NIST46.2                      
+		#T and ionic strength:	          
+Cd+2 + Citrate-3 + 2H+ = CdH2(Citrate)+
+	log_k	12.9
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	1609673
+		#        log K source:	NIST46.2                      
+		#      Delta H source:	NIST46.2                      
+		#T and ionic strength:	          
+Cd+2 + 2Citrate-3 = Cd(Citrate)2-4
+	log_k	5.9
+	delta_h	20.92	kJ
+	-gamma	0	0
+		#                  Id:	1609674
+		#        log K source:	NIST46.2                      
+		#      Delta H source:	NIST46.2                      
+		#T and ionic strength:	          
+Hg(OH)2 + Citrate-3 + 2H+ = Hg(Citrate)- + 2H2O
+	log_k	18.3
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	3619671
+		#        log K source:	NIST46.2                      
+		#      Delta H source:	NIST46.2                      
+		#T and ionic strength:	          
+Cu+2 + Citrate-3 = Cu(Citrate)-
+	log_k	7.57
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	2319671
+		#        log K source:	SCD2.62                       
+		#      Delta H source:	SCD2.62                       
+		#T and ionic strength:	          
+Cu+2 + 2Citrate-3 = Cu(Citrate)2-4
+	log_k	8.9
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	2319672
+		#        log K source:	SCD2.62                       
+		#      Delta H source:	SCD2.62                       
+		#T and ionic strength:	          
+Cu+2 + Citrate-3 + H+ = CuH(Citrate)
+	log_k	10.87
+	delta_h	11.7152	kJ
+	-gamma	0	0
+		#                  Id:	2319673
+		#        log K source:	NIST46.2                      
+		#      Delta H source:	NIST46.2                      
+		#T and ionic strength:	          
+Cu+2 + Citrate-3 + 2H+ = CuH2(Citrate)+
+	log_k	13.23
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	2319674
+		#        log K source:	SCD2.62                       
+		#      Delta H source:	SCD2.62                       
+		#T and ionic strength:	          
+2Cu+2 + 2Citrate-3 = Cu2(Citrate)2-2
+	log_k	16.9
+	delta_h	41.84	kJ
+	-gamma	0	0
+		#                  Id:	2319675
+		#        log K source:	NIST46.2                      
+		#      Delta H source:	NIST46.2                      
+		#T and ionic strength:	          
+Ni+2 + Citrate-3 = Ni(Citrate)-
+	log_k	6.59
+	delta_h	16.736	kJ
+	-gamma	0	0
+		#                  Id:	5409671
+		#        log K source:	NIST46.2                      
+		#      Delta H source:	NIST46.2                      
+		#T and ionic strength:	          
+Ni+2 + Citrate-3 + H+ = NiH(Citrate)
+	log_k	10.5
+	delta_h	15.8992	kJ
+	-gamma	0	0
+		#                  Id:	5409672
+		#        log K source:	NIST46.2                      
+		#      Delta H source:	NIST46.2                      
+		#T and ionic strength:	          
+Ni+2 + Citrate-3 + 2H+ = NiH2(Citrate)+
+	log_k	13.3
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	5409673
+		#        log K source:	NIST46.2                      
+		#      Delta H source:	NIST46.2                      
+		#T and ionic strength:	          
+Ni+2 + 2Citrate-3 = Ni(Citrate)2-4
+	log_k	8.77
+	delta_h	12.552	kJ
+	-gamma	0	0
+		#                  Id:	5409674
+		#        log K source:	NIST46.2                      
+		#      Delta H source:	NIST46.2                      
+		#T and ionic strength:	          
+Ni+2 + 2Citrate-3 + H+ = NiH(Citrate)2-3
+	log_k	14.9
+	delta_h	32.6352	kJ
+	-gamma	0	0
+		#                  Id:	5409675
+		#        log K source:	NIST46.2                      
+		#      Delta H source:	NIST46.2                      
+		#T and ionic strength:	          
+Co+2 + Citrate-3 = Co(Citrate)-
+	log_k	6.1867
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	2009671
+		#        log K source:	NIST46.4                      
+		#      Delta H source:	NIST46.2                      
+		#T and ionic strength:	 0.10 25.0
+Co+2 + H+ + Citrate-3 = CoHCitrate
+	log_k	10.4438
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	2009672
+		#        log K source:	NIST46.4                      
+		#      Delta H source:	NIST46.2                      
+		#T and ionic strength:	 0.10 25.0
+Co+2 + 2H+ + Citrate-3 = CoH2Citrate+
+	log_k	12.7859
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	2009673
+		#        log K source:	NIST46.4                      
+		#      Delta H source:	NIST46.2                      
+		#T and ionic strength:	 0.10 20.0
+Fe+2 + Citrate-3 = Fe(Citrate)-
+	log_k	6.1
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	2809671
+		#        log K source:	NIST46.2                      
+		#      Delta H source:	NIST46.2                      
+		#T and ionic strength:	          
+Fe+2 + Citrate-3 + H+ = FeH(Citrate)
+	log_k	10.2
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	2809672
+		#        log K source:	NIST46.2                      
+		#      Delta H source:	NIST46.2                      
+		#T and ionic strength:	          
+Fe+3 + Citrate-3 = Fe(Citrate)
+	log_k	13.1
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	2819671
+		#        log K source:	NIST46.2                      
+		#      Delta H source:	NIST46.2                      
+		#T and ionic strength:	          
+Fe+3 + Citrate-3 + H+ = FeH(Citrate)+
+	log_k	14.4
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	2819672
+		#        log K source:	NIST46.2                      
+		#      Delta H source:	NIST46.2                      
+		#T and ionic strength:	          
+Mn+2 + Citrate-3 = Mn(Citrate)-
+	log_k	4.28
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	4709671
+		#        log K source:	SCD2.62                       
+		#      Delta H source:	SCD2.62                       
+		#T and ionic strength:	          
+Mn+2 + Citrate-3 + H+ = MnH(Citrate)
+	log_k	9.6
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	4709672
+		#        log K source:	NIST46.2                      
+		#      Delta H source:	NIST46.2                      
+		#T and ionic strength:	          
+Be+2 + Citrate-3 = Be(Citrate)-
+	log_k	5.534
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	1109671
+		#        log K source:	NIST46.4                      
+		#      Delta H source:	NIST46.2                      
+		#T and ionic strength:	 1.00 25.0
+Be+2 + H+ + Citrate-3 = BeH(Citrate)
+	log_k	9.442
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	1109672
+		#        log K source:	NIST46.4                      
+		#      Delta H source:	NIST46.2                      
+		#T and ionic strength:	 1.00 25.0
+Ca+2 + Citrate-3 = Ca(Citrate)-
+	log_k	4.87
+	delta_h	-8.368	kJ
+	-gamma	0	0
+		#                  Id:	1509671
+		#        log K source:	NIST46.2                      
+		#      Delta H source:	NIST46.2                      
+		#T and ionic strength:	          
+Ca+2 + Citrate-3 + H+ = CaH(Citrate)
+	log_k	9.26
+	delta_h	-0.8368	kJ
+	-gamma	0	0
+		#                  Id:	1509672
+		#        log K source:	NIST46.2                      
+		#      Delta H source:	NIST46.2                      
+		#T and ionic strength:	          
+Ca+2 + Citrate-3 + 2H+ = CaH2(Citrate)+
+	log_k	12.257
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	1509673
+		#        log K source:	SCD2.62                       
+		#      Delta H source:	SCD2.62                       
+		#T and ionic strength:	          
+Mg+2 + Citrate-3 = Mg(Citrate)-
+	log_k	4.89
+	delta_h	8.368	kJ
+	-gamma	0	0
+		#                  Id:	4609671
+		#        log K source:	NIST46.2                      
+		#      Delta H source:	NIST46.2                      
+		#T and ionic strength:	          
+Mg+2 + Citrate-3 + H+ = MgH(Citrate)
+	log_k	8.91
+	delta_h	3.3472	kJ
+	-gamma	0	0
+		#                  Id:	4609672
+		#        log K source:	NIST46.2                      
+		#      Delta H source:	NIST46.2                      
+		#T and ionic strength:	          
+Mg+2 + Citrate-3 + 2H+ = MgH2(Citrate)+
+	log_k	12.2
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	4609673
+		#        log K source:	SCD2.62                       
+		#      Delta H source:	SCD2.62                       
+		#T and ionic strength:	          
+Sr+2 + Citrate-3 = Sr(Citrate)-
+	log_k	4.3367
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	8009671
+		#        log K source:	NIST46.4                      
+		#      Delta H source:	NIST46.2                      
+		#T and ionic strength:	 0.10 25.0
+Sr+2 + H+ + Citrate-3 = SrH(Citrate)
+	log_k	8.9738
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	8009672
+		#        log K source:	NIST46.4                      
+		#      Delta H source:	NIST46.2                      
+		#T and ionic strength:	 0.10 25.0
+Sr+2 + 2H+ + Citrate-3 = SrH2(Citrate)+
+	log_k	12.4859
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	8009673
+		#        log K source:	NIST46.4                      
+		#      Delta H source:	NIST46.2                      
+		#T and ionic strength:	 0.10 25.0
+Ba+2 + Citrate-3 = Ba(Citrate)-
+	log_k	4.1
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	1009671
+		#        log K source:	NIST46.2                      
+		#      Delta H source:	NIST46.2                      
+		#T and ionic strength:	          
+Ba+2 + Citrate-3 + H+ = BaH(Citrate)
+	log_k	8.74
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	1009672
+		#        log K source:	NIST46.2                      
+		#      Delta H source:	NIST46.2                      
+		#T and ionic strength:	          
+Ba+2 + Citrate-3 + 2H+ = BaH2(Citrate)+
+	log_k	12.3
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	1009673
+		#        log K source:	NIST46.2                      
+		#      Delta H source:	NIST46.2                      
+		#T and ionic strength:	          
+Na+ + Citrate-3 = Na(Citrate)-2
+	log_k	1.03
+	delta_h	-2.8033	kJ
+	-gamma	0	0
+		#                  Id:	5009671
+		#        log K source:	SCD2.62                       
+		#      Delta H source:	SCD2.62                       
+		#T and ionic strength:	          
+2Na+ + Citrate-3 = Na2(Citrate)-
+	log_k	1.5
+	delta_h	-5.1045	kJ
+	-gamma	0	0
+		#                  Id:	5009672
+		#        log K source:	SCD2.62                       
+		#      Delta H source:	SCD2.62                       
+		#T and ionic strength:	          
+Na+ + Citrate-3 + H+ = NaH(Citrate)-
+	log_k	6.45
+	delta_h	-3.5982	kJ
+	-gamma	0	0
+		#                  Id:	5009673
+		#        log K source:	SCD2.62                       
+		#      Delta H source:	SCD2.62                       
+		#T and ionic strength:	          
+K+ + Citrate-3 = K(Citrate)-2
+	log_k	1.1
+	delta_h	5.4392	kJ
+	-gamma	0	0
+		#                  Id:	4109671
+		#        log K source:	NIST46.2                      
+		#      Delta H source:	NIST46.2                      
+		#T and ionic strength:	          
+H+ + Nta-3 = H(Nta)-2
+	log_k	10.278
+	delta_h	-18.828	kJ
+	-gamma	0	0
+		#                  Id:	3309681
+		#        log K source:	NIST46.2                      
+		#      Delta H source:	NIST46.2                      
+		#T and ionic strength:	          
+2H+ + Nta-3 = H2(Nta)-
+	log_k	13.22
+	delta_h	-17.9912	kJ
+	-gamma	0	0
+		#                  Id:	3309682
+		#        log K source:	NIST46.2                      
+		#      Delta H source:	NIST46.2                      
+		#T and ionic strength:	          
+3H+ + Nta-3 = H3(Nta)
+	log_k	15.22
+	delta_h	-16.3176	kJ
+	-gamma	0	0
+		#                  Id:	3309683
+		#        log K source:	NIST46.2                      
+		#      Delta H source:	NIST46.2                      
+		#T and ionic strength:	          
+4H+ + Nta-3 = H4(Nta)+
+	log_k	16.22
+	delta_h	-16.3176	kJ
+	-gamma	0	0
+		#                  Id:	3309684
+		#        log K source:	NIST46.2                      
+		#      Delta H source:	NIST46.2                      
+		#T and ionic strength:	          
+Pb+2 + Nta-3 = Pb(Nta)-
+	log_k	12.7
+	delta_h	-15.8992	kJ
+	-gamma	0	0
+		#                  Id:	6009681
+		#        log K source:	NIST46.2                      
+		#      Delta H source:	NIST46.2                      
+		#T and ionic strength:	          
+Pb+2 + Nta-3 + H+ = PbH(Nta)
+	log_k	15.3
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	6009682
+		#        log K source:	NIST46.2                      
+		#      Delta H source:	NIST46.2                      
+		#T and ionic strength:	          
+Al+3 + Nta-3 = Al(Nta)
+	log_k	13.3
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	309681
+		#        log K source:	NIST46.2                      
+		#      Delta H source:	NIST46.2                      
+		#T and ionic strength:	          
+Al+3 + Nta-3 + H+ = AlH(Nta)+
+	log_k	15.2
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	309682
+		#        log K source:	NIST46.2                      
+		#      Delta H source:	NIST46.2                      
+		#T and ionic strength:	          
+Al+3 + Nta-3 + H2O = AlOH(Nta)- + H+
+	log_k	8
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	309683
+		#        log K source:	NIST46.2                      
+		#      Delta H source:	NIST46.2                      
+		#T and ionic strength:	          
+Tl+ + Nta-3 = Tl(Nta)-2
+	log_k	5.39
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	8709681
+		#        log K source:	NIST46.2                      
+		#      Delta H source:	NIST46.2                      
+		#T and ionic strength:	          
+Zn+2 + Nta-3 = Zn(Nta)-
+	log_k	11.95
+	delta_h	-3.7656	kJ
+	-gamma	0	0
+		#                  Id:	9509681
+		#        log K source:	NIST46.2                      
+		#      Delta H source:	NIST46.2                      
+		#T and ionic strength:	          
+Zn+2 + 2Nta-3 = Zn(Nta)2-4
+	log_k	14.88
+	delta_h	-15.0624	kJ
+	-gamma	0	0
+		#                  Id:	9509682
+		#        log K source:	NIST46.2                      
+		#      Delta H source:	NIST46.2                      
+		#T and ionic strength:	          
+Zn+2 + Nta-3 + H2O = ZnOH(Nta)-2 + H+
+	log_k	1.46
+	delta_h	46.4424	kJ
+	-gamma	0	0
+		#                  Id:	9509683
+		#        log K source:	NIST46.2                      
+		#      Delta H source:	NIST46.2                      
+		#T and ionic strength:	          
+Cd+2 + Nta-3 = Cd(Nta)-
+	log_k	11.07
+	delta_h	-16.736	kJ
+	-gamma	0	0
+		#                  Id:	1609681
+		#        log K source:	NIST46.2                      
+		#      Delta H source:	NIST46.2                      
+		#T and ionic strength:	          
+Cd+2 + 2Nta-3 = Cd(Nta)2-4
+	log_k	15.03
+	delta_h	-38.0744	kJ
+	-gamma	0	0
+		#                  Id:	1609682
+		#        log K source:	NIST46.2                      
+		#      Delta H source:	NIST46.2                      
+		#T and ionic strength:	          
+Cd+2 + Nta-3 + H2O = CdOH(Nta)-2 + H+
+	log_k	-0.61
+	delta_h	29.288	kJ
+	-gamma	0	0
+		#                  Id:	1609683
+		#        log K source:	NIST46.2                      
+		#      Delta H source:	NIST46.2                      
+		#T and ionic strength:	          
+Hg(OH)2 + Nta-3 + 2H+ = Hg(Nta)- + 2H2O
+	log_k	21.7
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	3619681
+		#        log K source:	NIST46.2                      
+		#      Delta H source:	NIST46.2                      
+		#T and ionic strength:	          
+Cu+2 + Nta-3 = Cu(Nta)-
+	log_k	14.4
+	delta_h	-7.9496	kJ
+	-gamma	0	0
+		#                  Id:	2319681
+		#        log K source:	NIST46.2                      
+		#      Delta H source:	NIST46.2                      
+		#T and ionic strength:	          
+Cu+2 + 2Nta-3 = Cu(Nta)2-4
+	log_k	18.1
+	delta_h	-37.2376	kJ
+	-gamma	0	0
+		#                  Id:	2319682
+		#        log K source:	NIST46.2                      
+		#      Delta H source:	NIST46.2                      
+		#T and ionic strength:	          
+Cu+2 + Nta-3 + H+ = CuH(Nta)
+	log_k	16.2
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	2319683
+		#        log K source:	NIST46.2                      
+		#      Delta H source:	NIST46.2                      
+		#T and ionic strength:	          
+Cu+2 + Nta-3 + H2O = CuOH(Nta)-2 + H+
+	log_k	4.8
+	delta_h	25.5224	kJ
+	-gamma	0	0
+		#                  Id:	2319684
+		#        log K source:	NIST46.2                      
+		#      Delta H source:	NIST46.2                      
+		#T and ionic strength:	          
+Ag+ + Nta-3 = Ag(Nta)-2
+	log_k	6
+	delta_h	-26.3592	kJ
+	-gamma	0	0
+		#                  Id:	209681
+		#        log K source:	NIST46.2                      
+		#      Delta H source:	NIST46.2                      
+		#T and ionic strength:	          
+Ni+2 + Nta-3 = Ni(Nta)-
+	log_k	12.79
+	delta_h	-10.0416	kJ
+	-gamma	0	0
+		#                  Id:	5409681
+		#        log K source:	NIST46.2                      
+		#      Delta H source:	NIST46.2                      
+		#T and ionic strength:	          
+Ni+2 + 2Nta-3 = Ni(Nta)2-4
+	log_k	16.96
+	delta_h	-32.6352	kJ
+	-gamma	0	0
+		#                  Id:	5409682
+		#        log K source:	NIST46.2                      
+		#      Delta H source:	NIST46.2                      
+		#T and ionic strength:	          
+Ni+2 + Nta-3 + H2O = NiOH(Nta)-2 + H+
+	log_k	1.5
+	delta_h	15.0624	kJ
+	-gamma	0	0
+		#                  Id:	5409683
+		#        log K source:	NIST46.2                      
+		#      Delta H source:	NIST46.2                      
+		#T and ionic strength:	          
+Co+2 + Nta-3 = Co(Nta)-
+	log_k	11.6667
+	delta_h	-0.4	kJ
+	-gamma	0	0
+		#                  Id:	2009681
+		#        log K source:	NIST46.4                      
+		#      Delta H source:	NIST46.4                      
+		#T and ionic strength:	 0.10 25.0
+Co+2 + 2Nta-3 = Co(Nta)2-4
+	log_k	14.9734
+	delta_h	-20	kJ
+	-gamma	0	0
+		#                  Id:	2009682
+		#        log K source:	NIST46.4                      
+		#      Delta H source:	NIST46.4                      
+		#T and ionic strength:	 0.10 25.0
+Co+2 + Nta-3 + H2O = CoOH(Nta)-2 + H+
+	log_k	0.4378
+	delta_h	45.6	kJ
+	-gamma	0	0
+		#                  Id:	2009683
+		#        log K source:	NIST46.4                      
+		#      Delta H source:	NIST46.4                      
+		#T and ionic strength:	 0.10 25.0
+Fe+2 + Nta-3 = Fe(Nta)-
+	log_k	10.19
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	2809681
+		#        log K source:	NIST46.2                      
+		#      Delta H source:	NIST46.2                      
+		#T and ionic strength:	          
+Fe+2 + 2Nta-3 = Fe(Nta)2-4
+	log_k	12.62
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	2809682
+		#        log K source:	NIST46.2                      
+		#      Delta H source:	NIST46.2                      
+		#T and ionic strength:	          
+Fe+2 + Nta-3 + H+ = FeH(Nta)
+	log_k	12.29
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	2809683
+		#        log K source:	NIST46.2                      
+		#      Delta H source:	NIST46.2                      
+		#T and ionic strength:	          
+Fe+2 + Nta-3 + H2O = FeOH(Nta)-2 + H+
+	log_k	-1.06
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	2809684
+		#        log K source:	NIST46.2                      
+		#      Delta H source:	NIST46.2                      
+		#T and ionic strength:	          
+Fe+3 + Nta-3 = Fe(Nta)
+	log_k	17.8
+	delta_h	13.3888	kJ
+	-gamma	0	0
+		#                  Id:	2819681
+		#        log K source:	NIST46.2                      
+		#      Delta H source:	NIST46.2                      
+		#T and ionic strength:	          
+Fe+3 + 2Nta-3 = Fe(Nta)2-3
+	log_k	25.9
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	2819682
+		#        log K source:	NIST46.2                      
+		#      Delta H source:	NIST46.2                      
+		#T and ionic strength:	          
+Fe+3 + Nta-3 + H2O = FeOH(Nta)- + H+
+	log_k	13.23
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	2819683
+		#        log K source:	NIST46.2                      
+		#      Delta H source:	NIST46.2                      
+		#T and ionic strength:	          
+Mn+2 + Nta-3 = Mn(Nta)-
+	log_k	8.573
+	delta_h	5.8576	kJ
+	-gamma	0	0
+		#                  Id:	4709681
+		#        log K source:	NIST46.2                      
+		#      Delta H source:	NIST46.2                      
+		#T and ionic strength:	          
+Mn+2 + 2Nta-3 = Mn(Nta)2-4
+	log_k	11.58
+	delta_h	-17.1544	kJ
+	-gamma	0	0
+		#                  Id:	4709682
+		#        log K source:	NIST46.2                      
+		#      Delta H source:	NIST46.2                      
+		#T and ionic strength:	          
+Cr(OH)2+ + Nta-3 + 2H+ = Cr(Nta) + 2H2O
+	log_k	21.2
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	2119681
+		#        log K source:	SCD2.62                       
+		#      Delta H source:	SCD2.62                       
+		#T and ionic strength:	          
+Cr(OH)2+ + 2Nta-3 + 2H+ = Cr(Nta)2-3 + 2H2O
+	log_k	29.5
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	2119682
+		#        log K source:	SCD2.62                       
+		#      Delta H source:	SCD2.62                       
+		#T and ionic strength:	          
+MoO4-2 + 2H+ + Nta-3 = MoO3(Nta)-3 + H2O
+	log_k	19.5434
+	delta_h	-69	kJ
+	-gamma	0	0
+		#                  Id:	4809681
+		#        log K source:	NIST46.4                      
+		#      Delta H source:	NIST46.4                      
+		#T and ionic strength:	 0.10 25.0
+MoO4-2 + 3H+ + Nta-3 = MoO3H(Nta)-2 + H2O
+	log_k	23.3954
+	delta_h	-71	kJ
+	-gamma	0	0
+		#                  Id:	4809682
+		#        log K source:	NIST46.4                      
+		#      Delta H source:	NIST46.4                      
+		#T and ionic strength:	 1.00 25.0
+MoO4-2 + 4H+ + Nta-3 = MoO3H2(Nta)- + H2O
+	log_k	25.3534
+	delta_h	-71	kJ
+	-gamma	0	0
+		#                  Id:	4809683
+		#        log K source:	NIST46.4                      
+		#      Delta H source:	NIST46.4                      
+		#T and ionic strength:	 1.00 25.0
+Be+2 + Nta-3 = Be(Nta)-
+	log_k	9.0767
+	delta_h	25	kJ
+	-gamma	0	0
+		#                  Id:	1109681
+		#        log K source:	NIST46.4                      
+		#      Delta H source:	NIST46.4                      
+		#T and ionic strength:	 0.10 25.0
+Mg+2 + Nta-3 = Mg(Nta)-
+	log_k	6.5
+	delta_h	17.9912	kJ
+	-gamma	0	0
+		#                  Id:	4609681
+		#        log K source:	NIST46.2                      
+		#      Delta H source:	NIST46.2                      
+		#T and ionic strength:	          
+Ca+2 + Nta-3 = Ca(Nta)-
+	log_k	7.608
+	delta_h	-5.6902	kJ
+	-gamma	0	0
+		#                  Id:	1509681
+		#        log K source:	NIST46.2                      
+		#      Delta H source:	NIST46.2                      
+		#T and ionic strength:	          
+Ca+2 + 2Nta-3 = Ca(Nta)2-4
+	log_k	8.81
+	delta_h	-32.6352	kJ
+	-gamma	0	0
+		#                  Id:	1509682
+		#        log K source:	NIST46.2                      
+		#      Delta H source:	NIST46.2                      
+		#T and ionic strength:	          
+Sr+2 + Nta-3 = Sr(Nta)-
+	log_k	6.2767
+	delta_h	-2.2	kJ
+	-gamma	0	0
+		#                  Id:	8009681
+		#        log K source:	NIST46.4                      
+		#      Delta H source:	NIST46.4                      
+		#T and ionic strength:	 0.10 25.0
+Ba+2 + Nta-3 = Ba(Nta)-
+	log_k	5.875
+	delta_h	-6.025	kJ
+	-gamma	0	0
+		#                  Id:	1009681
+		#        log K source:	NIST46.2                      
+		#      Delta H source:	NIST46.2                      
+		#T and ionic strength:	          
+H+ + Edta-4 = H(Edta)-3
+	log_k	10.948
+	delta_h	-23.4304	kJ
+	-gamma	0	0
+		#                  Id:	3309691
+		#        log K source:	NIST46.2                      
+		#      Delta H source:	NIST46.2                      
+		#T and ionic strength:	          
+2H+ + Edta-4 = H2(Edta)-2
+	log_k	17.221
+	delta_h	-41.0032	kJ
+	-gamma	0	0
+		#                  Id:	3309692
+		#        log K source:	NIST46.2                      
+		#      Delta H source:	NIST46.2                      
+		#T and ionic strength:	          
+3H+ + Edta-4 = H3(Edta)-
+	log_k	20.34
+	delta_h	-35.564	kJ
+	-gamma	0	0
+		#                  Id:	3309693
+		#        log K source:	NIST46.2                      
+		#      Delta H source:	NIST46.2                      
+		#T and ionic strength:	          
+4H+ + Edta-4 = H4(Edta)
+	log_k	22.5
+	delta_h	-34.3088	kJ
+	-gamma	0	0
+		#                  Id:	3309694
+		#        log K source:	NIST46.2                      
+		#      Delta H source:	NIST46.2                      
+		#T and ionic strength:	          
+5H+ + Edta-4 = H5(Edta)+
+	log_k	24
+	delta_h	-32.2168	kJ
+	-gamma	0	0
+		#                  Id:	3309695
+		#        log K source:	NIST46.2                      
+		#      Delta H source:	NIST46.2                      
+		#T and ionic strength:	          
+Sn(OH)2 + 2H+ + Edta-4 = Sn(Edta)-2 + 2H2O
+	log_k	27.026
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	7909691
+		#        log K source:	NIST46.4                      
+		#      Delta H source:	NIST46.2                      
+		#T and ionic strength:	 1.00 20.0
+Sn(OH)2 + 3H+ + Edta-4 = SnH(Edta)- + 2H2O
+	log_k	29.934
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	7909692
+		#        log K source:	NIST46.4                      
+		#      Delta H source:	NIST46.2                      
+		#T and ionic strength:	 1.00 20.0
+Sn(OH)2 + 4H+ + Edta-4 = SnH2(Edta) + 2H2O
+	log_k	31.638
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	7909693
+		#        log K source:	NIST46.4                      
+		#      Delta H source:	NIST46.2                      
+		#T and ionic strength:	 1.00 20.0
+Pb+2 + Edta-4 = Pb(Edta)-2
+	log_k	19.8
+	delta_h	-54.8104	kJ
+	-gamma	0	0
+		#                  Id:	6009691
+		#        log K source:	NIST46.2                      
+		#      Delta H source:	NIST46.2                      
+		#T and ionic strength:	          
+Pb+2 + Edta-4 + H+ = PbH(Edta)-
+	log_k	23
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	6009692
+		#        log K source:	NIST46.2                      
+		#      Delta H source:	NIST46.2                      
+		#T and ionic strength:	          
+Pb+2 + Edta-4 + 2H+ = PbH2(Edta)
+	log_k	24.9
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	6009693
+		#        log K source:	NIST46.2                      
+		#      Delta H source:	NIST46.2                      
+		#T and ionic strength:	          
+Al+3 + Edta-4 = Al(Edta)-
+	log_k	19.1
+	delta_h	52.7184	kJ
+	-gamma	0	0
+		#                  Id:	309690
+		#        log K source:	NIST46.2                      
+		#      Delta H source:	NIST46.2                      
+		#T and ionic strength:	          
+Al+3 + Edta-4 + H+ = AlH(Edta)
+	log_k	21.8
+	delta_h	36.4008	kJ
+	-gamma	0	0
+		#                  Id:	309691
+		#        log K source:	NIST46.2                      
+		#      Delta H source:	NIST46.2                      
+		#T and ionic strength:	          
+Al+3 + Edta-4 + H2O = AlOH(Edta)-2 + H+
+	log_k	12.8
+	delta_h	73.6384	kJ
+	-gamma	0	0
+		#                  Id:	309692
+		#        log K source:	NIST46.2                      
+		#      Delta H source:	NIST46.2                      
+		#T and ionic strength:	          
+Tl+ + Edta-4 = Tl(Edta)-3
+	log_k	7.27
+	delta_h	-43.5136	kJ
+	-gamma	0	0
+		#                  Id:	8709691
+		#        log K source:	NIST46.2                      
+		#      Delta H source:	NIST46.2                      
+		#T and ionic strength:	          
+Tl+ + Edta-4 + H+ = TlH(Edta)-2
+	log_k	13.68
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	8709692
+		#        log K source:	NIST46.2                      
+		#      Delta H source:	NIST46.2                      
+		#T and ionic strength:	          
+Zn+2 + Edta-4 = Zn(Edta)-2
+	log_k	18
+	delta_h	-19.2464	kJ
+	-gamma	0	0
+		#                  Id:	9509691
+		#        log K source:	NIST46.2                      
+		#      Delta H source:	NIST46.2                      
+		#T and ionic strength:	          
+Zn+2 + Edta-4 + H+ = ZnH(Edta)-
+	log_k	21.4
+	delta_h	-28.4512	kJ
+	-gamma	0	0
+		#                  Id:	9509692
+		#        log K source:	NIST46.2                      
+		#      Delta H source:	NIST46.2                      
+		#T and ionic strength:	          
+Zn+2 + Edta-4 + H2O = ZnOH(Edta)-3 + H+
+	log_k	5.8
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	9509693
+		#        log K source:	NIST46.2                      
+		#      Delta H source:	NIST46.2                      
+		#T and ionic strength:	          
+Cd+2 + Edta-4 = Cd(Edta)-2
+	log_k	18.2
+	delta_h	-38.0744	kJ
+	-gamma	0	0
+		#                  Id:	1609691
+		#        log K source:	NIST46.2                      
+		#      Delta H source:	NIST46.2                      
+		#T and ionic strength:	          
+Cd+2 + Edta-4 + H+ = CdH(Edta)-
+	log_k	21.5
+	delta_h	-39.748	kJ
+	-gamma	0	0
+		#                  Id:	1609692
+		#        log K source:	NIST46.2                      
+		#      Delta H source:	NIST46.2                      
+		#T and ionic strength:	          
+Hg(OH)2 + Edta-4 + 2H+ = Hg(Edta)-2 + 2H2O
+	log_k	29.3
+	delta_h	-125.102	kJ
+	-gamma	0	0
+		#                  Id:	3619691
+		#        log K source:	NIST46.2                      
+		#      Delta H source:	NIST46.2                      
+		#T and ionic strength:	          
+Hg(OH)2 + Edta-4 + 3H+ = HgH(Edta)- + 2H2O
+	log_k	32.9
+	delta_h	-128.449	kJ
+	-gamma	0	0
+		#                  Id:	3619692
+		#        log K source:	NIST46.2                      
+		#      Delta H source:	NIST46.2                      
+		#T and ionic strength:	          
+Cu+2 + Edta-4 = Cu(Edta)-2
+	log_k	20.5
+	delta_h	-34.7272	kJ
+	-gamma	0	0
+		#                  Id:	2319691
+		#        log K source:	NIST46.2                      
+		#      Delta H source:	NIST46.2                      
+		#T and ionic strength:	          
+Cu+2 + Edta-4 + H+ = CuH(Edta)-
+	log_k	24
+	delta_h	-43.0952	kJ
+	-gamma	0	0
+		#                  Id:	2319692
+		#        log K source:	NIST46.2                      
+		#      Delta H source:	NIST46.2                      
+		#T and ionic strength:	          
+Cu+2 + Edta-4 + 2H+ = CuH2(Edta)
+	log_k	26.2
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	2319693
+		#        log K source:	NIST46.2                      
+		#      Delta H source:	NIST46.2                      
+		#T and ionic strength:	          
+Cu+2 + Edta-4 + H2O = CuOH(Edta)-3 + H+
+	log_k	8.5
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	2319694
+		#        log K source:	NIST46.2                      
+		#      Delta H source:	NIST46.2                      
+		#T and ionic strength:	          
+Ag+ + Edta-4 = Ag(Edta)-3
+	log_k	8.08
+	delta_h	-31.38	kJ
+	-gamma	0	0
+		#                  Id:	209691
+		#        log K source:	NIST46.2                      
+		#      Delta H source:	NIST46.2                      
+		#T and ionic strength:	          
+Ag+ + Edta-4 + H+ = AgH(Edta)-2
+	log_k	15.21
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	209693
+		#        log K source:	SCD2.62                       
+		#      Delta H source:	SCD2.62                       
+		#T and ionic strength:	          
+Ni+2 + Edta-4 = Ni(Edta)-2
+	log_k	20.1
+	delta_h	-30.9616	kJ
+	-gamma	0	0
+		#                  Id:	5409691
+		#        log K source:	NIST46.2                      
+		#      Delta H source:	NIST46.2                      
+		#T and ionic strength:	          
+Ni+2 + Edta-4 + H+ = NiH(Edta)-
+	log_k	23.6
+	delta_h	-38.4928	kJ
+	-gamma	0	0
+		#                  Id:	5409692
+		#        log K source:	NIST46.2                      
+		#      Delta H source:	NIST46.2                      
+		#T and ionic strength:	          
+Ni+2 + Edta-4 + H2O = NiOH(Edta)-3 + H+
+	log_k	7.6
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	5409693
+		#        log K source:	NIST46.2                      
+		#      Delta H source:	NIST46.2                      
+		#T and ionic strength:	          
+Co+2 + Edta-4 = Co(Edta)-2
+	log_k	18.1657
+	delta_h	-15	kJ
+	-gamma	0	0
+		#                  Id:	2009691
+		#        log K source:	NIST46.4                      
+		#      Delta H source:	NIST46.4                      
+		#T and ionic strength:	 0.10 25.0
+Co+2 + Edta-4 + H+ = CoH(Edta)-
+	log_k	21.5946
+	delta_h	-22.9	kJ
+	-gamma	0	0
+		#                  Id:	2009692
+		#        log K source:	NIST46.4                      
+		#      Delta H source:	NIST46.4                      
+		#T and ionic strength:	 0.10 25.0
+Co+2 + Edta-4 + 2H+ = CoH2(Edta)
+	log_k	23.4986
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	2009693
+		#        log K source:	NIST46.4                      
+		#      Delta H source:	NIST46.2                      
+		#T and ionic strength:	 1.00 25.0
+Co+3 + Edta-4 = Co(Edta)-
+	log_k	43.9735
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	2019691
+		#        log K source:	NIST46.4                      
+		#      Delta H source:	NIST46.2                      
+		#T and ionic strength:	 0.10 25.0
+Co+3 + Edta-4 + H+ = CoH(Edta)
+	log_k	47.168
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	2019692
+		#        log K source:	NIST46.4                      
+		#      Delta H source:	NIST46.2                      
+		#T and ionic strength:	 0.10 20.0
+Fe+2 + Edta-4 = Fe(Edta)-2
+	log_k	16
+	delta_h	-16.736	kJ
+	-gamma	0	0
+		#                  Id:	2809690
+		#        log K source:	NIST46.2                      
+		#      Delta H source:	NIST46.2                      
+		#T and ionic strength:	          
+Fe+2 + Edta-4 + H+ = FeH(Edta)-
+	log_k	19.06
+	delta_h	-27.6144	kJ
+	-gamma	0	0
+		#                  Id:	2809691
+		#        log K source:	NIST46.2                      
+		#      Delta H source:	NIST46.2                      
+		#T and ionic strength:	          
+Fe+2 + Edta-4 + H2O = FeOH(Edta)-3 + H+
+	log_k	6.5
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	2809692
+		#        log K source:	SCD2.62                       
+		#      Delta H source:	SCD2.62                       
+		#T and ionic strength:	          
+Fe+2 + Edta-4 + 2H2O = Fe(OH)2(Edta)-4 + 2H+
+	log_k	-4
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	2809693
+		#        log K source:	SCD2.62                       
+		#      Delta H source:	SCD2.62                       
+		#T and ionic strength:	          
+Fe+3 + Edta-4 = Fe(Edta)-
+	log_k	27.7
+	delta_h	-11.2968	kJ
+	-gamma	0	0
+		#                  Id:	2819690
+		#        log K source:	NIST46.2                      
+		#      Delta H source:	NIST46.2                      
+		#T and ionic strength:	          
+Fe+3 + Edta-4 + H+ = FeH(Edta)
+	log_k	29.2
+	delta_h	-11.7152	kJ
+	-gamma	0	0
+		#                  Id:	2819691
+		#        log K source:	NIST46.2                      
+		#      Delta H source:	NIST46.2                      
+		#T and ionic strength:	          
+Fe+3 + Edta-4 + H2O = FeOH(Edta)-2 + H+
+	log_k	19.9
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	2819692
+		#        log K source:	NIST46.2                      
+		#      Delta H source:	NIST46.2                      
+		#T and ionic strength:	          
+Fe+3 + Edta-4 + 2H2O = Fe(OH)2(Edta)-3 + 2H+
+	log_k	9.85
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	2819693
+		#        log K source:	SCD2.62                       
+		#      Delta H source:	SCD2.62                       
+		#T and ionic strength:	          
+Mn+2 + Edta-4 = Mn(Edta)-2
+	log_k	15.6
+	delta_h	-19.2464	kJ
+	-gamma	0	0
+		#                  Id:	4709691
+		#        log K source:	NIST46.2                      
+		#      Delta H source:	NIST46.2                      
+		#T and ionic strength:	          
+Mn+2 + Edta-4 + H+ = MnH(Edta)-
+	log_k	19.1
+	delta_h	-24.2672	kJ
+	-gamma	0	0
+		#                  Id:	4709692
+		#        log K source:	NIST46.2                      
+		#      Delta H source:	NIST46.2                      
+		#T and ionic strength:	          
+Cr+2 + Edta-4 = Cr(Edta)-2
+	log_k	15.3
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	2109691
+		#        log K source:	NIST46.2                      
+		#      Delta H source:	NIST46.2                      
+		#T and ionic strength:	          
+Cr+2 + Edta-4 + H+ = CrH(Edta)-
+	log_k	19.1
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	2109692
+		#        log K source:	SCD2.62                       
+		#      Delta H source:	SCD2.62                       
+		#T and ionic strength:	          
+Cr(OH)2+ + Edta-4 + 2H+ = Cr(Edta)- + 2H2O
+	log_k	35.5
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	2119691
+		#        log K source:	NIST46.2                      
+		#      Delta H source:	NIST46.2                      
+		#T and ionic strength:	          
+Cr(OH)2+ + Edta-4 + 3H+ = CrH(Edta) + 2H2O
+	log_k	37.4
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	2119692
+		#        log K source:	NIST46.2                      
+		#      Delta H source:	NIST46.2                      
+		#T and ionic strength:	          
+Cr(OH)2+ + Edta-4 + H+ = CrOH(Edta)-2 + H2O
+	log_k	27.7
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	2119693
+		#        log K source:	NIST46.2                      
+		#      Delta H source:	NIST46.2                      
+		#T and ionic strength:	          
+Be+2 + Edta-4 = Be(Edta)-2
+	log_k	11.4157
+	delta_h	41	kJ
+	-gamma	0	0
+		#                  Id:	1109691
+		#        log K source:	NIST46.4                      
+		#      Delta H source:	NIST46.4                      
+		#T and ionic strength:	 0.10 25.0
+Mg+2 + Edta-4 = Mg(Edta)-2
+	log_k	10.57
+	delta_h	13.8072	kJ
+	-gamma	0	0
+		#                  Id:	4609690
+		#        log K source:	NIST46.2                      
+		#      Delta H source:	NIST46.2                      
+		#T and ionic strength:	          
+Mg+2 + Edta-4 + H+ = MgH(Edta)-
+	log_k	14.97
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	4609691
+		#        log K source:	NIST46.2                      
+		#      Delta H source:	NIST46.2                      
+		#T and ionic strength:	          
+Ca+2 + Edta-4 = Ca(Edta)-2
+	log_k	12.42
+	delta_h	-25.5224	kJ
+	-gamma	0	0
+		#                  Id:	1509690
+		#        log K source:	NIST46.2                      
+		#      Delta H source:	NIST46.2                      
+		#T and ionic strength:	          
+Ca+2 + Edta-4 + H+ = CaH(Edta)-
+	log_k	15.9
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	1509691
+		#        log K source:	NIST46.2                      
+		#      Delta H source:	NIST46.2                      
+		#T and ionic strength:	          
+Sr+2 + Edta-4 = Sr(Edta)-2
+	log_k	10.4357
+	delta_h	-17	kJ
+	-gamma	0	0
+		#                  Id:	8009691
+		#        log K source:	NIST46.4                      
+		#      Delta H source:	NIST46.4                      
+		#T and ionic strength:	 0.10 25.0
+Sr+2 + Edta-4 + H+ = SrH(Edta)-
+	log_k	14.7946
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	8009692
+		#        log K source:	NIST46.4                      
+		#      Delta H source:	NIST46.2                      
+		#T and ionic strength:	 0.10 20.0
+Ba+2 + Edta-4 = Ba(Edta)-2
+	log_k	7.72
+	delta_h	-20.5016	kJ
+	-gamma	0	0
+		#                  Id:	1009691
+		#        log K source:	SCD2.62                       
+		#      Delta H source:	SCD2.62                       
+		#T and ionic strength:	          
+Na+ + Edta-4 = Na(Edta)-3
+	log_k	2.7
+	delta_h	-5.8576	kJ
+	-gamma	0	0
+		#                  Id:	5009690
+		#        log K source:	NIST46.2                      
+		#      Delta H source:	NIST46.2                      
+		#T and ionic strength:	          
+K+ + Edta-4 = K(Edta)-3
+	log_k	1.7
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	4109690
+		#        log K source:	NIST46.2                      
+		#      Delta H source:	NIST46.2                      
+		#T and ionic strength:	          
+H+ + Propionate- = H(Propionate)
+	log_k	4.874
+	delta_h	0.66	kJ
+	-gamma	0	0
+		#                  Id:	3309711
+		#        log K source:	NIST46.4                      
+		#      Delta H source:	NIST46.4                      
+		#T and ionic strength:	 0.00 25.0
+Pb+2 + Propionate- = Pb(Propionate)+
+	log_k	2.64
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	6009711
+		#        log K source:	NIST46.4                      
+		#      Delta H source:	SCD2.62                       
+		#T and ionic strength:	 0.00 35.0
+Pb+2 + 2Propionate- = Pb(Propionate)2
+	log_k	3.1765
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	6009712
+		#        log K source:	NIST46.4                      
+		#      Delta H source:	SCD2.62                       
+		#T and ionic strength:	 2.00 25.0
+Zn+2 + Propionate- = Zn(Propionate)+
+	log_k	1.4389
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	9509711
+		#        log K source:	NIST46.4                      
+		#      Delta H source:	NIST46.2                      
+		#T and ionic strength:	 0.10 25.0
+Zn+2 + 2Propionate- = Zn(Propionate)2
+	log_k	1.842
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	9509712
+		#        log K source:	NIST46.4                      
+		#      Delta H source:	NIST46.2                      
+		#T and ionic strength:	 1.00 25.0
+Cd+2 + Propionate- = Cd(Propionate)+
+	log_k	1.598
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	1609711
+		#        log K source:	NIST46.4                      
+		#      Delta H source:	NIST46.2                      
+		#T and ionic strength:	 1.00 25.0
+Cd+2 + 2Propionate- = Cd(Propionate)2
+	log_k	2.472
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	1609712
+		#        log K source:	NIST46.4                      
+		#      Delta H source:	NIST46.2                      
+		#T and ionic strength:	 1.00 25.0
+Hg(OH)2 + 2H+ + Propionate- = Hg(Propionate)+ + 2H2O
+	log_k	10.594
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	3619711
+		#        log K source:	NIST46.4                      
+		#      Delta H source:	NIST46.2                      
+		#T and ionic strength:	 0.00 25.0
+Cu+2 + Propionate- = Cu(Propionate)+
+	log_k	2.22
+	delta_h	4.1	kJ
+	-gamma	0	0
+		#                  Id:	2319711
+		#        log K source:	NIST46.4                      
+		#      Delta H source:	NIST46.4                      
+		#T and ionic strength:	 0.00 25.0
+Cu+2 + 2Propionate- = Cu(Propionate)2
+	log_k	3.5
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	2319712
+		#        log K source:	NIST46.4                      
+		#      Delta H source:	NIST46.2                      
+		#T and ionic strength:	 0.00 25.0
+Ni+2 + Propionate- = Ni(Propionate)+
+	log_k	0.908
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	5409711
+		#        log K source:	NIST46.4                      
+		#      Delta H source:	SCD2.62                       
+		#T and ionic strength:	 1.00 25.0
+Co+2 + Propionate- = Co(Propionate)+
+	log_k	0.671
+	delta_h	4.6	kJ
+	-gamma	0	0
+		#                  Id:	2009711
+		#        log K source:	NIST46.4                      
+		#      Delta H source:	NIST46.4                      
+		#T and ionic strength:	 2.00 25.0
+Co+2 + 2Propionate- = Co(Propionate)2
+	log_k	0.5565
+	delta_h	16	kJ
+	-gamma	0	0
+		#                  Id:	2009712
+		#        log K source:	NIST46.4                      
+		#      Delta H source:	NIST46.4                      
+		#T and ionic strength:	 2.00 25.0
+Fe+3 + Propionate- = Fe(Propionate)+2
+	log_k	4.012
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	2819711
+		#        log K source:	NIST46.4                      
+		#      Delta H source:	NIST46.2                      
+		#T and ionic strength:	 1.00 20.0
+Cr(OH)2+ + 2H+ + Propionate- = Cr(Propionate)+2 + 2H2O
+	log_k	15.0773
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	2119711
+		#        log K source:	NIST46.4                      
+		#      Delta H source:	SCD2.62                       
+		#T and ionic strength:	 0.50 25.0
+Cr(OH)2+ + 2H+ + 2Propionate- = Cr(Propionate)2+ + 2H2O
+	log_k	17.9563
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	2119712
+		#        log K source:	NIST46.4                      
+		#      Delta H source:	SCD2.62                       
+		#T and ionic strength:	 0.50 25.0
+Cr(OH)2+ + 2H+ + 3Propionate- = Cr(Propionate)3 + 2H2O
+	log_k	20.8858
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	2119713
+		#        log K source:	NIST46.4                      
+		#      Delta H source:	SCD2.62                       
+		#T and ionic strength:	 0.50 25.0
+Mg+2 + Propionate- = Mg(Propionate)+
+	log_k	0.9689
+	delta_h	4.2677	kJ
+	-gamma	0	0
+		#                  Id:	4609710
+		#        log K source:	NIST46.4                      
+		#      Delta H source:	SCD2.62                       
+		#T and ionic strength:	 0.10 25.0
+Ca+2 + Propionate- = Ca(Propionate)+
+	log_k	0.9289
+	delta_h	3.3472	kJ
+	-gamma	0	0
+		#                  Id:	1509710
+		#        log K source:	NIST46.4                      
+		#      Delta H source:	SCD2.62                       
+		#T and ionic strength:	 0.10 25.0
+Sr+2 + Propionate- = Sr(Propionate)+
+	log_k	0.8589
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	8009711
+		#        log K source:	NIST46.4                      
+		#      Delta H source:	NIST46.2                      
+		#T and ionic strength:	 0.10 25.0
+Ba+2 + Propionate- = Ba(Propionate)+
+	log_k	0.7689
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	1009711
+		#        log K source:	NIST46.4                      
+		#      Delta H source:	SCD2.62                       
+		#T and ionic strength:	 0.10 25.0
+Ba+2 + 2Propionate- = Ba(Propionate)2
+	log_k	0.9834
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	1009712
+		#        log K source:	NIST46.4                      
+		#      Delta H source:	SCD2.62                       
+		#T and ionic strength:	 0.10 25.0
+H+ + Butyrate- = H(Butyrate)
+	log_k	4.819
+	delta_h	2.8	kJ
+	-gamma	0	0
+		#                  Id:	3309721
+		#        log K source:	NIST46.4                      
+		#      Delta H source:	NIST46.4                      
+		#T and ionic strength:	 0.00 25.0
+Pb+2 + Butyrate- = Pb(Butyrate)+
+	log_k	2.101
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	6009721
+		#        log K source:	NIST46.4                      
+		#      Delta H source:	SCD2.62                       
+		#T and ionic strength:	 2.00 25.0
+Zn+2 + Butyrate- = Zn(Butyrate)+
+	log_k	1.4289
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	9509721
+		#        log K source:	NIST46.4                      
+		#      Delta H source:	NIST46.2                      
+		#T and ionic strength:	 0.10 25.0
+Hg(OH)2 + 2H+ + Butyrate- = Hg(Butyrate)+ + 2H2O
+	log_k	10.3529
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	3619721
+		#        log K source:	NIST46.4                      
+		#      Delta H source:	NIST46.2                      
+		#T and ionic strength:	 0.10 25.0
+Cu+2 + Butyrate- = Cu(Butyrate)+
+	log_k	2.14
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	2319721
+		#        log K source:	NIST46.4                      
+		#      Delta H source:	NIST46.2                      
+		#T and ionic strength:	 0.00 25.0
+Ni+2 + Butyrate- = Ni(Butyrate)+
+	log_k	0.691
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	5409721
+		#        log K source:	NIST46.4                      
+		#      Delta H source:	SCD2.62                       
+		#T and ionic strength:	 2.00 25.0
+Co+2 + Butyrate- = Co(Butyrate)+
+	log_k	0.591
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	2009721
+		#        log K source:	NIST46.4                      
+		#      Delta H source:	NIST46.2                      
+		#T and ionic strength:	 2.00 25.0
+Co+2 + 2Butyrate- = Co(Butyrate)2
+	log_k	0.7765
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	2009722
+		#        log K source:	NIST46.4                      
+		#      Delta H source:	NIST46.2                      
+		#T and ionic strength:	 2.00 25.0
+Mg+2 + Butyrate- = Mg(Butyrate)+
+	log_k	0.9589
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	4609720
+		#        log K source:	NIST46.4                      
+		#      Delta H source:	SCD2.62                       
+		#T and ionic strength:	 0.10 25.0
+Ca+2 + Butyrate- = Ca(Butyrate)+
+	log_k	0.9389
+	delta_h	3.3472	kJ
+	-gamma	0	0
+		#                  Id:	1509720
+		#        log K source:	NIST46.4                      
+		#      Delta H source:	SCD2.62                       
+		#T and ionic strength:	 0.10 25.0
+Sr+2 + Butyrate- = Sr(Butyrate)+
+	log_k	0.7889
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	8009721
+		#        log K source:	NIST46.4                      
+		#      Delta H source:	NIST46.2                      
+		#T and ionic strength:	 0.10 25.0
+Ba+2 + Butyrate- = Ba(Butyrate)+
+	log_k	0.7389
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	1009721
+		#        log K source:	NIST46.4                      
+		#      Delta H source:	SCD2.62                       
+		#T and ionic strength:	 0.10 25.0
+Ba+2 + 2Butyrate- = Ba(Butyrate)2
+	log_k	0.88
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	1009722
+		#        log K source:	SCD2.62                       
+		#      Delta H source:	SCD2.62                       
+		#T and ionic strength:	          
+H+ + Isobutyrate- = H(Isobutyrate)
+	log_k	4.849
+	delta_h	3.2217	kJ
+	-gamma	0	0
+		#                  Id:	3309731
+		#        log K source:	NIST46.2                      
+		#      Delta H source:	NIST46.2                      
+		#T and ionic strength:	          
+Zn+2 + Isobutyrate- = Zn(Isobutyrate)+
+	log_k	1.44
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	9509731
+		#        log K source:	NIST46.2                      
+		#      Delta H source:	NIST46.2                      
+		#T and ionic strength:	          
+Cu+2 + Isobutyrate- = Cu(Isobutyrate)+
+	log_k	2.17
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	2319731
+		#        log K source:	NIST46.2                      
+		#      Delta H source:	NIST46.2                      
+		#T and ionic strength:	          
+Cu+2 + 2Isobutyrate- = Cu(Isobutyrate)2
+	log_k	3.3
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	2319732
+		#        log K source:	NIST46.2                      
+		#      Delta H source:	NIST46.2                      
+		#T and ionic strength:	          
+Fe+3 + Isobutyrate- = Fe(Isobutyrate)+2
+	log_k	4.2
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	2819731
+		#        log K source:	NIST46.2                      
+		#      Delta H source:	NIST46.2                      
+		#T and ionic strength:	          
+Ca+2 + Isobutyrate- = Ca(Isobutyrate)+
+	log_k	0.51
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	1509731
+		#        log K source:	SCD2.62                       
+		#      Delta H source:	SCD2.62                       
+		#T and ionic strength:	          
+H+ + Two_picoline = H(Two_picoline)+
+	log_k	5.95
+	delta_h	-25.5224	kJ
+	-gamma	0	0
+		#                  Id:	3309801
+		#        log K source:	NIST46.2                      
+		#      Delta H source:	NIST46.2                      
+		#T and ionic strength:	          
+Cu+2 + Two_picoline = Cu(Two_picoline)+2
+	log_k	1.3
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	2319801
+		#        log K source:	NIST46.2                      
+		#      Delta H source:	NIST46.2                      
+		#T and ionic strength:	          
+Cu+2 + 2Two_picoline = Cu(Two_picoline)2+2
+	log_k	2.8
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	2319802
+		#        log K source:	NIST46.2                      
+		#      Delta H source:	NIST46.2                      
+		#T and ionic strength:	          
+Cu+ + Two_picoline = Cu(Two_picoline)+
+	log_k	5.4
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	2309801
+		#        log K source:	NIST46.2                      
+		#      Delta H source:	NIST46.2                      
+		#T and ionic strength:	          
+Cu+ + 2Two_picoline = Cu(Two_picoline)2+
+	log_k	7.65
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	2309802
+		#        log K source:	NIST46.2                      
+		#      Delta H source:	NIST46.2                      
+		#T and ionic strength:	          
+Cu+ + 3Two_picoline = Cu(Two_picoline)3+
+	log_k	8.5
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	2309803
+		#        log K source:	NIST46.2                      
+		#      Delta H source:	NIST46.2                      
+		#T and ionic strength:	          
+Ag+ + Two_picoline = Ag(Two_picoline)+
+	log_k	2.32
+	delta_h	-24.2672	kJ
+	-gamma	0	0
+		#                  Id:	209801
+		#        log K source:	NIST46.2                      
+		#      Delta H source:	NIST46.2                      
+		#T and ionic strength:	          
+Ag+ + 2Two_picoline = Ag(Two_picoline)2+
+	log_k	4.68
+	delta_h	-42.6768	kJ
+	-gamma	0	0
+		#                  Id:	209802
+		#        log K source:	NIST46.2                      
+		#      Delta H source:	NIST46.2                      
+		#T and ionic strength:	          
+Ni+2 + Two_picoline = Ni(Two_picoline)+2
+	log_k	0.4
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	5409801
+		#        log K source:	NIST46.2                      
+		#      Delta H source:	NIST46.2                      
+		#T and ionic strength:	          
+H+ + Three_picoline = H(Three_picoline)+
+	log_k	5.7
+	delta_h	-23.8488	kJ
+	-gamma	0	0
+		#                  Id:	3309811
+		#        log K source:	NIST46.2                      
+		#      Delta H source:	NIST46.2                      
+		#T and ionic strength:	          
+Zn+2 + Three_picoline = Zn(Three_picoline)+2
+	log_k	1
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	9509811
+		#        log K source:	NIST46.2                      
+		#      Delta H source:	NIST46.2                      
+		#T and ionic strength:	          
+Zn+2 + 2Three_picoline = Zn(Three_picoline)2+2
+	log_k	2.1
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	9509812
+		#        log K source:	NIST46.2                      
+		#      Delta H source:	NIST46.2                      
+		#T and ionic strength:	          
+Zn+2 + 3Three_picoline = Zn(Three_picoline)3+2
+	log_k	2.6
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	9509813
+		#        log K source:	NIST46.2                      
+		#      Delta H source:	NIST46.2                      
+		#T and ionic strength:	          
+Zn+2 + 4Three_picoline = Zn(Three_picoline)4+2
+	log_k	3.7
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	9509814
+		#        log K source:	NIST46.2                      
+		#      Delta H source:	NIST46.2                      
+		#T and ionic strength:	          
+Cd+2 + Three_picoline = Cd(Three_picoline)+2
+	log_k	1.42
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	1609811
+		#        log K source:	SCD2.62                       
+		#      Delta H source:	SCD2.62                       
+		#T and ionic strength:	          
+Cd+2 + 2Three_picoline = Cd(Three_picoline)2+2
+	log_k	2.27
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	1609812
+		#        log K source:	SCD2.62                       
+		#      Delta H source:	SCD2.62                       
+		#T and ionic strength:	          
+Cd+2 + 3Three_picoline = Cd(Three_picoline)3+2
+	log_k	3.6
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	1609813
+		#        log K source:	NIST46.2                      
+		#      Delta H source:	NIST46.2                      
+		#T and ionic strength:	          
+Cd+2 + 4Three_picoline = Cd(Three_picoline)4+2
+	log_k	4
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	1609814
+		#        log K source:	NIST46.2                      
+		#      Delta H source:	NIST46.2                      
+		#T and ionic strength:	          
+Cu+ + Three_picoline = Cu(Three_picoline)+
+	log_k	5.6
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	2309811
+		#        log K source:	NIST46.2                      
+		#      Delta H source:	NIST46.2                      
+		#T and ionic strength:	          
+Cu+ + 2Three_picoline = Cu(Three_picoline)2+
+	log_k	7.78
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	2309812
+		#        log K source:	NIST46.2                      
+		#      Delta H source:	NIST46.2                      
+		#T and ionic strength:	          
+Cu+ + 3Three_picoline = Cu(Three_picoline)3+
+	log_k	8.6
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	2309813
+		#        log K source:	NIST46.2                      
+		#      Delta H source:	NIST46.2                      
+		#T and ionic strength:	          
+Cu+ + 4Three_picoline = Cu(Three_picoline)4+
+	log_k	9
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	2309814
+		#        log K source:	NIST46.2                      
+		#      Delta H source:	NIST46.2                      
+		#T and ionic strength:	          
+Cu+2 + Three_picoline = Cu(Three_picoline)+2
+	log_k	2.77
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	2319811
+		#        log K source:	NIST46.2                      
+		#      Delta H source:	NIST46.2                      
+		#T and ionic strength:	          
+Cu+2 + 2Three_picoline = Cu(Three_picoline)2+2
+	log_k	4.8
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	2319812
+		#        log K source:	NIST46.2                      
+		#      Delta H source:	NIST46.2                      
+		#T and ionic strength:	          
+Cu+2 + 3Three_picoline = Cu(Three_picoline)3+2
+	log_k	6.3
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	2319813
+		#        log K source:	NIST46.2                      
+		#      Delta H source:	NIST46.2                      
+		#T and ionic strength:	          
+Cu+2 + 4Three_picoline = Cu(Three_picoline)4+2
+	log_k	7.2
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	2319814
+		#        log K source:	NIST46.2                      
+		#      Delta H source:	NIST46.2                      
+		#T and ionic strength:	          
+Ag+ + Three_picoline = Ag(Three_picoline)+
+	log_k	2.2
+	delta_h	-21.7568	kJ
+	-gamma	0	0
+		#                  Id:	209811
+		#        log K source:	NIST46.2                      
+		#      Delta H source:	NIST46.2                      
+		#T and ionic strength:	          
+Ag+ + 2Three_picoline = Ag(Three_picoline)2+
+	log_k	4.46
+	delta_h	-49.7896	kJ
+	-gamma	0	0
+		#                  Id:	209812
+		#        log K source:	NIST46.2                      
+		#      Delta H source:	NIST46.2                      
+		#T and ionic strength:	          
+Ni+2 + Three_picoline = Ni(Three_picoline)+2
+	log_k	1.87
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	5409811
+		#        log K source:	NIST46.2                      
+		#      Delta H source:	NIST46.2                      
+		#T and ionic strength:	          
+Ni+2 + 2Three_picoline = Ni(Three_picoline)2+2
+	log_k	3.3
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	5409812
+		#        log K source:	NIST46.2                      
+		#      Delta H source:	NIST46.2                      
+		#T and ionic strength:	          
+Ni+2 + 3Three_picoline = Ni(Three_picoline)3+2
+	log_k	4.1
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	5409813
+		#        log K source:	NIST46.2                      
+		#      Delta H source:	NIST46.2                      
+		#T and ionic strength:	          
+Ni+2 + 4Three_picoline = Ni(Three_picoline)4+2
+	log_k	4.6
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	5409814
+		#        log K source:	NIST46.2                      
+		#      Delta H source:	NIST46.2                      
+		#T and ionic strength:	          
+Co+2 + Three_picoline = Co(Three_picoline)+2
+	log_k	1.4
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	2009811
+		#        log K source:	NIST46.4                      
+		#      Delta H source:	NIST46.2                      
+		#T and ionic strength:	 0.50 25.0
+Co+2 + 2Three_picoline = Co(Three_picoline)2+2
+	log_k	2.2
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	2009812
+		#        log K source:	NIST46.4                      
+		#      Delta H source:	NIST46.2                      
+		#T and ionic strength:	 0.50 25.0
+Co+2 + 3Three_picoline = Co(Three_picoline)3+2
+	log_k	2.5
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	2009813
+		#        log K source:	NIST46.4                      
+		#      Delta H source:	NIST46.2                      
+		#T and ionic strength:	 0.50 25.0
+H+ + Four_picoline = H(Four_picoline)+
+	log_k	6.03
+	delta_h	-25.3132	kJ
+	-gamma	0	0
+		#                  Id:	3309821
+		#        log K source:	NIST46.2                      
+		#      Delta H source:	NIST46.2                      
+		#T and ionic strength:	          
+Zn+2 + Four_picoline = Zn(Four_picoline)+2
+	log_k	1.4
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	9509821
+		#        log K source:	NIST46.2                      
+		#      Delta H source:	NIST46.2                      
+		#T and ionic strength:	          
+Zn+2 + 2Four_picoline = Zn(Four_picoline)2+2
+	log_k	2.11
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	9509822
+		#        log K source:	NIST46.2                      
+		#      Delta H source:	NIST46.2                      
+		#T and ionic strength:	          
+Zn+2 + 3Four_picoline = Zn(Four_picoline)3+2
+	log_k	2.85
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	9509823
+		#        log K source:	NIST46.2                      
+		#      Delta H source:	NIST46.2                      
+		#T and ionic strength:	          
+Cd+2 + Four_picoline = Cd(Four_picoline)+2
+	log_k	1.59
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	1609821
+		#        log K source:	SCD2.62                       
+		#      Delta H source:	SCD2.62                       
+		#T and ionic strength:	          
+Cd+2 + 2Four_picoline = Cd(Four_picoline)2+2
+	log_k	2.4
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	1609822
+		#        log K source:	SCD2.62                       
+		#      Delta H source:	SCD2.62                       
+		#T and ionic strength:	          
+Cd+2 + 3Four_picoline = Cd(Four_picoline)3+2
+	log_k	3.18
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	1609823
+		#        log K source:	SCD2.62                       
+		#      Delta H source:	SCD2.62                       
+		#T and ionic strength:	          
+Cd+2 + 4Four_picoline = Cd(Four_picoline)4+2
+	log_k	4
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	1609824
+		#        log K source:	NIST46.2                      
+		#      Delta H source:	NIST46.2                      
+		#T and ionic strength:	          
+Cu+ + Four_picoline = Cu(Four_picoline)+
+	log_k	5.65
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	2309821
+		#        log K source:	NIST46.2                      
+		#      Delta H source:	NIST46.2                      
+		#T and ionic strength:	          
+Cu+ + 2Four_picoline = Cu(Four_picoline)2+
+	log_k	8.2
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	2309822
+		#        log K source:	NIST46.2                      
+		#      Delta H source:	NIST46.2                      
+		#T and ionic strength:	          
+Cu+ + 3Four_picoline = Cu(Four_picoline)3+
+	log_k	8.8
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	2309823
+		#        log K source:	NIST46.2                      
+		#      Delta H source:	NIST46.2                      
+		#T and ionic strength:	          
+Cu+ + 4Four_picoline = Cu(Four_picoline)4+
+	log_k	9.2
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	2309824
+		#        log K source:	NIST46.2                      
+		#      Delta H source:	NIST46.2                      
+		#T and ionic strength:	          
+Cu+2 + Four_picoline = Cu(Four_picoline)+2
+	log_k	2.88
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	2319821
+		#        log K source:	NIST46.2                      
+		#      Delta H source:	NIST46.2                      
+		#T and ionic strength:	          
+Cu+2 + 2Four_picoline = Cu(Four_picoline)2+2
+	log_k	5.16
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	2319822
+		#        log K source:	NIST46.2                      
+		#      Delta H source:	NIST46.2                      
+		#T and ionic strength:	          
+Cu+2 + 3Four_picoline = Cu(Four_picoline)3+2
+	log_k	6.77
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	2319823
+		#        log K source:	NIST46.2                      
+		#      Delta H source:	NIST46.2                      
+		#T and ionic strength:	          
+Cu+2 + 4Four_picoline = Cu(Four_picoline)4+2
+	log_k	8.08
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	2319824
+		#        log K source:	NIST46.2                      
+		#      Delta H source:	NIST46.2                      
+		#T and ionic strength:	          
+Cu+2 + 5Four_picoline = Cu(Four_picoline)5+2
+	log_k	8.3
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	2319825
+		#        log K source:	NIST46.2                      
+		#      Delta H source:	NIST46.2                      
+		#T and ionic strength:	          
+Ag+ + Four_picoline = Ag(Four_picoline)+
+	log_k	2.03
+	delta_h	-25.5224	kJ
+	-gamma	0	0
+		#                  Id:	209821
+		#        log K source:	NIST46.2                      
+		#      Delta H source:	NIST46.2                      
+		#T and ionic strength:	          
+Ag+ + 2Four_picoline = Ag(Four_picoline)2+
+	log_k	4.39
+	delta_h	-53.5552	kJ
+	-gamma	0	0
+		#                  Id:	209822
+		#        log K source:	NIST46.2                      
+		#      Delta H source:	NIST46.2                      
+		#T and ionic strength:	          
+Ni+2 + Four_picoline = Ni(Four_picoline)+2
+	log_k	2.11
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	5409821
+		#        log K source:	NIST46.2                      
+		#      Delta H source:	NIST46.2                      
+		#T and ionic strength:	          
+Ni+2 + 2Four_picoline = Ni(Four_picoline)2+2
+	log_k	3.59
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	5409822
+		#        log K source:	NIST46.2                      
+		#      Delta H source:	NIST46.2                      
+		#T and ionic strength:	          
+Ni+2 + 3Four_picoline = Ni(Four_picoline)3+2
+	log_k	4.34
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	5409823
+		#        log K source:	NIST46.2                      
+		#      Delta H source:	NIST46.2                      
+		#T and ionic strength:	          
+Ni+2 + 4Four_picoline = Ni(Four_picoline)4+2
+	log_k	4.7
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	5409824
+		#        log K source:	NIST46.2                      
+		#      Delta H source:	NIST46.2                      
+		#T and ionic strength:	          
+Co+2 + Four_picoline = Co(Four_picoline)+2
+	log_k	1.56
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	2009821
+		#        log K source:	NIST46.4                      
+		#      Delta H source:	NIST46.2                      
+		#T and ionic strength:	 0.50 25.0
+Co+2 + 2Four_picoline = Co(Four_picoline)2+2
+	log_k	2.51
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	2009822
+		#        log K source:	NIST46.4                      
+		#      Delta H source:	NIST46.2                      
+		#T and ionic strength:	 0.50 25.0
+Co+2 + 3Four_picoline = Co(Four_picoline)3+2
+	log_k	2.94
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	2009823
+		#        log K source:	NIST46.4                      
+		#      Delta H source:	NIST46.2                      
+		#T and ionic strength:	 0.50 25.0
+Co+2 + 4Four_picoline = Co(Four_picoline)4+2
+	log_k	3.17
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	2009824
+		#        log K source:	NIST46.4                      
+		#      Delta H source:	NIST46.2                      
+		#T and ionic strength:	 0.50 25.0
+H+ + Formate- = H(Formate)
+	log_k	3.745
+	delta_h	0.1674	kJ
+	-gamma	0	0
+		#                  Id:	3309831
+		#        log K source:	NIST46.2                      
+		#      Delta H source:	NIST46.2                      
+		#T and ionic strength:	          
+Pb+2 + Formate- = Pb(Formate)+
+	log_k	2.2
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	6009831
+		#        log K source:	SCD2.62                       
+		#      Delta H source:	SCD2.62                       
+		#T and ionic strength:	          
+Zn+2 + Formate- = Zn(Formate)+
+	log_k	1.44
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	9509831
+		#        log K source:	NIST46.2                      
+		#      Delta H source:	NIST46.2                      
+		#T and ionic strength:	          
+Cd+2 + Formate- = Cd(Formate)+
+	log_k	1.7
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	1609831
+		#        log K source:	SCD2.62                       
+		#      Delta H source:	SCD2.62                       
+		#T and ionic strength:	          
+Hg(OH)2 + Formate- + 2H+ = Hg(Formate)+ + 2H2O
+	log_k	9.6
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	3619831
+		#        log K source:	NIST46.2                      
+		#      Delta H source:	NIST46.2                      
+		#T and ionic strength:	          
+Cu+2 + Formate- = Cu(Formate)+
+	log_k	2
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	2319831
+		#        log K source:	NIST46.2                      
+		#      Delta H source:	NIST46.2                      
+		#T and ionic strength:	          
+Ni+2 + Formate- = Ni(Formate)+
+	log_k	1.22
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	5409831
+		#        log K source:	SCD2.62                       
+		#      Delta H source:	SCD2.62                       
+		#T and ionic strength:	          
+Co+2 + Formate- = Co(Formate)+
+	log_k	1.209
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	2009831
+		#        log K source:	NIST46.4                      
+		#      Delta H source:	NIST46.2                      
+		#T and ionic strength:	 0.50 30.0
+Co+2 + 2Formate- = Co(Formate)2
+	log_k	1.1365
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	2009832
+		#        log K source:	NIST46.4                      
+		#      Delta H source:	NIST46.2                      
+		#T and ionic strength:	 2.00 25.0
+Cr+2 + Formate- = Cr(Formate)+
+	log_k	1.07
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	2109831
+		#        log K source:	NIST46.2                      
+		#      Delta H source:	NIST46.2                      
+		#T and ionic strength:	          
+Mg+2 + Formate- = Mg(Formate)+
+	log_k	1.43
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	4609831
+		#        log K source:	NIST46.2                      
+		#      Delta H source:	NIST46.2                      
+		#T and ionic strength:	          
+Ca+2 + Formate- = Ca(Formate)+
+	log_k	1.43
+	delta_h	4.184	kJ
+	-gamma	0	0
+		#                  Id:	1509831
+		#        log K source:	NIST46.2                      
+		#      Delta H source:	NIST46.2                      
+		#T and ionic strength:	          
+Sr+2 + Formate- = Sr(Formate)+
+	log_k	1.39
+	delta_h	4	kJ
+	-gamma	0	0
+		#                  Id:	8009831
+		#        log K source:	NIST46.4                      
+		#      Delta H source:	NIST46.4                      
+		#T and ionic strength:	 0.00 25.0
+Ba+2 + Formate- = Ba(Formate)+
+	log_k	1.38
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	1009831
+		#        log K source:	NIST46.2                      
+		#      Delta H source:	NIST46.2                      
+		#T and ionic strength:	          
+H+ + Isovalerate- = H(Isovalerate)
+	log_k	4.781
+	delta_h	4.5606	kJ
+	-gamma	0	0
+		#                  Id:	3309841
+		#        log K source:	NIST46.2                      
+		#      Delta H source:	NIST46.2                      
+		#T and ionic strength:	          
+Zn+2 + Isovalerate- = Zn(Isovalerate)+
+	log_k	1.39
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	9509841
+		#        log K source:	NIST46.2                      
+		#      Delta H source:	NIST46.2                      
+		#T and ionic strength:	          
+Cu+2 + Isovalerate- = Cu(Isovalerate)+
+	log_k	2.08
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	2319841
+		#        log K source:	NIST46.2                      
+		#      Delta H source:	NIST46.2                      
+		#T and ionic strength:	          
+Ca+2 + Isovalerate- = Ca(Isovalerate)+
+	log_k	0.2
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	1509841
+		#        log K source:	SCD2.62                       
+		#      Delta H source:	SCD2.62                       
+		#T and ionic strength:	          
+H+ + Valerate- = H(Valerate)
+	log_k	4.843
+	delta_h	2.887	kJ
+	-gamma	0	0
+		#                  Id:	3309851
+		#        log K source:	NIST46.2                      
+		#      Delta H source:	NIST46.2                      
+		#T and ionic strength:	          
+Cu+2 + Valerate- = Cu(Valerate)+
+	log_k	2.12
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	2319851
+		#        log K source:	NIST46.2                      
+		#      Delta H source:	NIST46.2                      
+		#T and ionic strength:	          
+Ca+2 + Valerate- = Ca(Valerate)+
+	log_k	0.3
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	1509851
+		#        log K source:	SCD2.62                       
+		#      Delta H source:	SCD2.62                       
+		#T and ionic strength:	          
+Ba+2 + Valerate- = Ba(Valerate)+
+	log_k	-0.2
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	1009851
+		#        log K source:	SCD2.62                       
+		#      Delta H source:	SCD2.62                       
+		#T and ionic strength:	          
+H+ + Acetate- = H(Acetate)
+	log_k	4.757
+	delta_h	0.41	kJ
+	-gamma	0	0
+		#                  Id:	3309921
+		#        log K source:	NIST46.4                      
+		#      Delta H source:	NIST46.4                      
+		#T and ionic strength:	 0.00 25.0
+Sn(OH)2 + 2H+ + Acetate- = Sn(Acetate)+ + 2H2O
+	log_k	10.0213
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	7909921
+		#        log K source:	NIST46.4                      
+		#      Delta H source:	NIST46.2                      
+		#T and ionic strength:	 3.00 25.0
+Sn(OH)2 + 2H+ + 2Acetate- = Sn(Acetate)2 + 2H2O
+	log_k	12.32
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	7909922
+		#        log K source:	NIST46.4                      
+		#      Delta H source:	NIST46.2                      
+		#T and ionic strength:	 3.00 25.0
+Sn(OH)2 + 2H+ + 3Acetate- = Sn(Acetate)3- + 2H2O
+	log_k	13.55
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	7909923
+		#        log K source:	NIST46.4                      
+		#      Delta H source:	NIST46.2                      
+		#T and ionic strength:	 3.00 25.0
+Pb+2 + Acetate- = Pb(Acetate)+
+	log_k	2.68
+	delta_h	-0.4	kJ
+	-gamma	0	0
+		#                  Id:	6009921
+		#        log K source:	NIST46.4                      
+		#      Delta H source:	NIST46.4                      
+		#T and ionic strength:	 0.00 25.0
+Pb+2 + 2Acetate- = Pb(Acetate)2
+	log_k	4.08
+	delta_h	-0.8	kJ
+	-gamma	0	0
+		#                  Id:	6009922
+		#        log K source:	NIST46.4                      
+		#      Delta H source:	NIST46.4                      
+		#T and ionic strength:	 0.00 25.0
+Tl+ + Acetate- = Tl(Acetate)
+	log_k	-0.11
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	8709921
+		#        log K source:	NIST46.4                      
+		#      Delta H source:	NIST46.2                      
+		#T and ionic strength:	 0.00 25.0
+Zn+2 + Acetate- = Zn(Acetate)+
+	log_k	1.58
+	delta_h	8.3	kJ
+	-gamma	0	0
+		#                  Id:	9509921
+		#        log K source:	NIST46.4                      
+		#      Delta H source:	NIST46.4                      
+		#T and ionic strength:	 0.00 25.0
+Zn+2 + 2Acetate- = Zn(Acetate)2
+	log_k	2.6434
+	delta_h	22	kJ
+	-gamma	0	0
+		#                  Id:	9509922
+		#        log K source:	NIST46.4                      
+		#      Delta H source:	NIST46.4                      
+		#T and ionic strength:	 0.10 25.0
+Cd+2 + Acetate- = Cd(Acetate)+
+	log_k	1.93
+	delta_h	9.6	kJ
+	-gamma	0	0
+		#                  Id:	1609921
+		#        log K source:	NIST46.4                      
+		#      Delta H source:	NIST46.4                      
+		#T and ionic strength:	 0.00 25.0
+Cd+2 + 2Acetate- = Cd(Acetate)2
+	log_k	2.86
+	delta_h	15	kJ
+	-gamma	0	0
+		#                  Id:	1609922
+		#        log K source:	NIST46.4                      
+		#      Delta H source:	NIST46.4                      
+		#T and ionic strength:	 0.00 25.0
+Hg(OH)2 + 2H+ + Acetate- = Hg(Acetate)+ + 2H2O
+	log_k	10.494
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	3619920
+		#        log K source:	NIST46.4                      
+		#      Delta H source:	NIST46.2                      
+		#T and ionic strength:	 0.00 25.0
+Hg(OH)2 + 2H+ + 2Acetate- = Hg(Acetate)2 + 2H2O
+	log_k	13.83
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	3619921
+		#        log K source:	NIST46.4                      
+		#      Delta H source:	SCD2.62                       
+		#T and ionic strength:	 3.00 25.0
+Cu+2 + Acetate- = Cu(Acetate)+
+	log_k	2.21
+	delta_h	7.1	kJ
+	-gamma	0	0
+		#                  Id:	2319921
+		#        log K source:	NIST46.4                      
+		#      Delta H source:	NIST46.4                      
+		#T and ionic strength:	 0.00 25.0
+Cu+2 + 2Acetate- = Cu(Acetate)2
+	log_k	3.4
+	delta_h	12	kJ
+	-gamma	0	0
+		#                  Id:	2319922
+		#        log K source:	NIST46.4                      
+		#      Delta H source:	NIST46.4                      
+		#T and ionic strength:	 0.00 25.0
+Cu+2 + 3Acetate- = Cu(Acetate)3-
+	log_k	3.9434
+	delta_h	6.2	kJ
+	-gamma	0	0
+		#                  Id:	2319923
+		#        log K source:	NIST46.4                      
+		#      Delta H source:	NIST46.4                      
+		#T and ionic strength:	 0.10 25.0
+Ag+ + Acetate- = Ag(Acetate)
+	log_k	0.73
+	delta_h	3	kJ
+	-gamma	0	0
+		#                  Id:	209921
+		#        log K source:	NIST46.4                      
+		#      Delta H source:	NIST46.4                      
+		#T and ionic strength:	 0.00 25.0
+Ag+ + 2Acetate- = Ag(Acetate)2-
+	log_k	0.64
+	delta_h	3	kJ
+	-gamma	0	0
+		#                  Id:	209922
+		#        log K source:	NIST46.4                      
+		#      Delta H source:	NIST46.4                      
+		#T and ionic strength:	 0.00 25.0
+Ni+2 + Acetate- = Ni(Acetate)+
+	log_k	1.37
+	delta_h	8.7	kJ
+	-gamma	0	0
+		#                  Id:	5409921
+		#        log K source:	NIST46.4                      
+		#      Delta H source:	NIST46.4                      
+		#T and ionic strength:	 0.00 25.0
+Ni+2 + 2Acetate- = Ni(Acetate)2
+	log_k	2.1
+	delta_h	10	kJ
+	-gamma	0	0
+		#                  Id:	5409922
+		#        log K source:	NIST46.4                      
+		#      Delta H source:	NIST46.4                      
+		#T and ionic strength:	 0.00 25.0
+Co+2 + Acetate- = Co(Acetate)+
+	log_k	1.38
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	2009921
+		#        log K source:	NIST46.4                      
+		#      Delta H source:	NIST46.2                      
+		#T and ionic strength:	 0.00 25.0
+Co+2 + 2Acetate- = Co(Acetate)2
+	log_k	0.7565
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	2009922
+		#        log K source:	NIST46.4                      
+		#      Delta H source:	NIST46.2                      
+		#T and ionic strength:	 2.00 25.0
+Fe+2 + Acetate- = Fe(Acetate)+
+	log_k	1.4
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	2809920
+		#        log K source:	NIST46.4                      
+		#      Delta H source:	NIST46.2                      
+		#T and ionic strength:	 0.00 25.0
+Fe+3 + Acetate- = Fe(Acetate)+2
+	log_k	4.0234
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	2819920
+		#        log K source:	NIST46.4                      
+		#      Delta H source:	NIST46.2                      
+		#T and ionic strength:	 0.10 20.0
+Fe+3 + 2Acetate- = Fe(Acetate)2+
+	log_k	7.5723
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	2819921
+		#        log K source:	NIST46.4                      
+		#      Delta H source:	NIST46.2                      
+		#T and ionic strength:	 0.10 20.0
+Fe+3 + 3Acetate- = Fe(Acetate)3
+	log_k	9.5867
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	2819922
+		#        log K source:	NIST46.4                      
+		#      Delta H source:	NIST46.2                      
+		#T and ionic strength:	 0.10 20.0
+Mn+2 + Acetate- = Mn(Acetate)+
+	log_k	1.4
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	4709920
+		#        log K source:	NIST46.4                      
+		#      Delta H source:	NIST46.2                      
+		#T and ionic strength:	 0.00 25.0
+Cr+2 + Acetate- = Cr(Acetate)+
+	log_k	1.8
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	2109921
+		#        log K source:	NIST46.4                      
+		#      Delta H source:	NIST46.2                      
+		#T and ionic strength:	 0.00 25.0
+Cr+2 + 2Acetate- = Cr(Acetate)2
+	log_k	2.92
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	2109922
+		#        log K source:	NIST46.4                      
+		#      Delta H source:	NIST46.2                      
+		#T and ionic strength:	 0.00 25.0
+Cr(OH)2+ + 2H+ + Acetate- = Cr(Acetate)+2 + 2H2O
+	log_k	15.0073
+	delta_h	-125.62	kJ
+	-gamma	0	0
+		#                  Id:	2119921
+		#        log K source:	NIST46.4                      
+		#      Delta H source:	NIST46.4                      
+		#T and ionic strength:	 0.50 25.0
+Cr(OH)2+ + 2H+ + 2Acetate- = Cr(Acetate)2+ + 2H2O
+	log_k	17.9963
+	delta_h	-117.62	kJ
+	-gamma	0	0
+		#                  Id:	2119922
+		#        log K source:	NIST46.4                      
+		#      Delta H source:	NIST46.4                      
+		#T and ionic strength:	 0.50 25.0
+Cr(OH)2+ + 2H+ + 3Acetate- = Cr(Acetate)3 + 2H2O
+	log_k	20.7858
+	delta_h	-96.62	kJ
+	-gamma	0	0
+		#                  Id:	2119923
+		#        log K source:	NIST46.4                      
+		#      Delta H source:	NIST46.4                      
+		#T and ionic strength:	 0.50 25.0
+Be+2 + Acetate- = Be(Acetate)+
+	log_k	2.0489
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	1109921
+		#        log K source:	NIST46.4                      
+		#      Delta H source:	NIST46.2                      
+		#T and ionic strength:	 0.10 25.0
+Be+2 + 2Acetate- = Be(Acetate)2
+	log_k	3.0034
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	1109922
+		#        log K source:	NIST46.4                      
+		#      Delta H source:	NIST46.2                      
+		#T and ionic strength:	 0.10 25.0
+Mg+2 + Acetate- = Mg(Acetate)+
+	log_k	1.27
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	4609920
+		#        log K source:	NIST46.4                      
+		#      Delta H source:	NIST46.2                      
+		#T and ionic strength:	 0.00 25.0
+Ca+2 + Acetate- = Ca(Acetate)+
+	log_k	1.18
+	delta_h	4	kJ
+	-gamma	0	0
+		#                  Id:	1509920
+		#        log K source:	NIST46.4                      
+		#      Delta H source:	NIST46.4                      
+		#T and ionic strength:	 0.00 25.0
+Sr+2 + Acetate- = Sr(Acetate)+
+	log_k	1.14
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	8009921
+		#        log K source:	NIST46.4                      
+		#      Delta H source:	NIST46.2                      
+		#T and ionic strength:	 0.00 25.0
+Ba+2 + Acetate- = Ba(Acetate)+
+	log_k	1.07
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	1009921
+		#        log K source:	NIST46.4                      
+		#      Delta H source:	NIST46.2                      
+		#T and ionic strength:	 0.00 25.0
+Na+ + Acetate- = Na(Acetate)
+	log_k	-0.18
+	delta_h	12	kJ
+	-gamma	0	0
+		#                  Id:	5009920
+		#        log K source:	NIST46.4                      
+		#      Delta H source:	NIST46.4                      
+		#T and ionic strength:	 0.00 25.0
+K+ + Acetate- = K(Acetate)
+	log_k	-0.1955
+	delta_h	4.184	kJ
+	-gamma	0	0
+		#                  Id:	4109921
+		#        log K source:	NIST46.4                      
+		#      Delta H source:	NIST46.2                      
+		#T and ionic strength:	 0.10 25.0
+H+ + Tartarate-2 = H(Tartarate)-
+	log_k	4.366
+	delta_h	-0.7531	kJ
+	-gamma	0	0
+		#                  Id:	3309931
+		#        log K source:	NIST46.2                      
+		#      Delta H source:	NIST46.2                      
+		#T and ionic strength:	          
+2H+ + Tartarate-2 = H2(Tartarate)
+	log_k	7.402
+	delta_h	-3.6819	kJ
+	-gamma	0	0
+		#                  Id:	3309932
+		#        log K source:	NIST46.2                      
+		#      Delta H source:	NIST46.2                      
+		#T and ionic strength:	          
+Sn(OH)2 + 2H+ + Tartarate-2 = Sn(Tartarate) + 2H2O
+	log_k	13.1518
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	7909931
+		#        log K source:	NIST46.4                      
+		#      Delta H source:	NIST46.2                      
+		#T and ionic strength:	 0.10 20.0
+Pb+2 + Tartarate-2 = Pb(Tartarate)
+	log_k	3.98
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	6009931
+		#        log K source:	NIST46.2                      
+		#      Delta H source:	NIST46.2                      
+		#T and ionic strength:	          
+Al+3 + 2Tartarate-2 = Al(Tartarate)2-
+	log_k	9.37
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	309931
+		#        log K source:	NIST46.2                      
+		#      Delta H source:	NIST46.2                      
+		#T and ionic strength:	          
+Tl+ + Tartarate-2 = Tl(Tartarate)-
+	log_k	1.4
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	8709931
+		#        log K source:	NIST46.2                      
+		#      Delta H source:	NIST46.2                      
+		#T and ionic strength:	          
+Tl+ + Tartarate-2 + H+ = TlH(Tartarate)
+	log_k	4.8
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	8709932
+		#        log K source:	NIST46.2                      
+		#      Delta H source:	NIST46.2                      
+		#T and ionic strength:	          
+Zn+2 + Tartarate-2 = Zn(Tartarate)
+	log_k	3.43
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	9509931
+		#        log K source:	NIST46.2                      
+		#      Delta H source:	NIST46.2                      
+		#T and ionic strength:	          
+Zn+2 + 2Tartarate-2 = Zn(Tartarate)2-2
+	log_k	5.5
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	9509932
+		#        log K source:	NIST46.2                      
+		#      Delta H source:	NIST46.2                      
+		#T and ionic strength:	          
+Zn+2 + Tartarate-2 + H+ = ZnH(Tartarate)+
+	log_k	5.9
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	9509933
+		#        log K source:	NIST46.2                      
+		#      Delta H source:	NIST46.2                      
+		#T and ionic strength:	          
+Cd+2 + Tartarate-2 = Cd(Tartarate)
+	log_k	2.7
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	1609931
+		#        log K source:	NIST46.2                      
+		#      Delta H source:	NIST46.2                      
+		#T and ionic strength:	          
+Cd+2 + 2Tartarate-2 = Cd(Tartarate)2-2
+	log_k	4.1
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	1609932
+		#        log K source:	NIST46.2                      
+		#      Delta H source:	NIST46.2                      
+		#T and ionic strength:	          
+Hg(OH)2 + Tartarate-2 + 2H+ = Hg(Tartarate) + 2H2O
+	log_k	14
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	3619931
+		#        log K source:	NIST46.2                      
+		#      Delta H source:	NIST46.2                      
+		#T and ionic strength:	          
+Cu+2 + Tartarate-2 = Cu(Tartarate)
+	log_k	3.97
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	2319931
+		#        log K source:	NIST46.2                      
+		#      Delta H source:	NIST46.2                      
+		#T and ionic strength:	          
+Cu+2 + Tartarate-2 + H+ = CuH(Tartarate)+
+	log_k	6.7
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	2319932
+		#        log K source:	NIST46.2                      
+		#      Delta H source:	NIST46.2                      
+		#T and ionic strength:	          
+Ni+2 + Tartarate-2 = Ni(Tartarate)
+	log_k	3.46
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	5409931
+		#        log K source:	NIST46.2                      
+		#      Delta H source:	NIST46.2                      
+		#T and ionic strength:	          
+Ni+2 + Tartarate-2 + H+ = NiH(Tartarate)+
+	log_k	5.89
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	5409932
+		#        log K source:	NIST46.2                      
+		#      Delta H source:	NIST46.2                      
+		#T and ionic strength:	          
+Co+2 + Tartarate-2 = Co(Tartarate)
+	log_k	3.05
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	2009931
+		#        log K source:	NIST46.4                      
+		#      Delta H source:	NIST46.2                      
+		#T and ionic strength:	 0.00 25.0
+Co+2 + 2Tartarate-2 = Co(Tartarate)2-2
+	log_k	4
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	2009932
+		#        log K source:	NIST46.4                      
+		#      Delta H source:	NIST46.2                      
+		#T and ionic strength:	 0.00 25.0
+Co+2 + H+ + Tartarate-2 = CoH(Tartarate)+
+	log_k	5.754
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	2009933
+		#        log K source:	NIST46.4                      
+		#      Delta H source:	NIST46.2                      
+		#T and ionic strength:	 1.00 20.0
+Fe+2 + Tartarate-2 = Fe(Tartarate)
+	log_k	3.1
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	2809931
+		#        log K source:	NIST46.2                      
+		#      Delta H source:	NIST46.2                      
+		#T and ionic strength:	          
+Fe+3 + Tartarate-2 = Fe(Tartarate)+
+	log_k	7.78
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	2819931
+		#        log K source:	NIST46.2                      
+		#      Delta H source:	NIST46.2                      
+		#T and ionic strength:	          
+Mn+2 + Tartarate-2 = Mn(Tartarate)
+	log_k	3.38
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	4709931
+		#        log K source:	NIST46.2                      
+		#      Delta H source:	NIST46.2                      
+		#T and ionic strength:	          
+Mn+2 + Tartarate-2 + H+ = MnH(Tartarate)+
+	log_k	6
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	4709932
+		#        log K source:	NIST46.2                      
+		#      Delta H source:	NIST46.2                      
+		#T and ionic strength:	          
+Mg+2 + Tartarate-2 = Mg(Tartarate)
+	log_k	2.3
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	4609931
+		#        log K source:	NIST46.2                      
+		#      Delta H source:	NIST46.2                      
+		#T and ionic strength:	          
+Mg+2 + Tartarate-2 + H+ = MgH(Tartarate)+
+	log_k	5.75
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	4609932
+		#        log K source:	NIST46.2                      
+		#      Delta H source:	NIST46.2                      
+		#T and ionic strength:	          
+Be+2 + Tartarate-2 = Be(Tartarate)
+	log_k	2.768
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	1109931
+		#        log K source:	NIST46.4                      
+		#      Delta H source:	NIST46.2                      
+		#T and ionic strength:	 0.50 25.0
+Be+2 + 2Tartarate-2 = Be(Tartarate)2-2
+	log_k	4.008
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	1109932
+		#        log K source:	NIST46.4                      
+		#      Delta H source:	NIST46.2                      
+		#T and ionic strength:	 0.50 25.0
+Ca+2 + Tartarate-2 = Ca(Tartarate)
+	log_k	2.8
+	delta_h	-8.368	kJ
+	-gamma	0	0
+		#                  Id:	1509931
+		#        log K source:	NIST46.2                      
+		#      Delta H source:	NIST46.2                      
+		#T and ionic strength:	          
+Ca+2 + Tartarate-2 + H+ = CaH(Tartarate)+
+	log_k	5.86
+	delta_h	-9.1211	kJ
+	-gamma	0	0
+		#                  Id:	1509932
+		#        log K source:	NIST46.2                      
+		#      Delta H source:	NIST46.2                      
+		#T and ionic strength:	          
+Sr+2 + Tartarate-2 = Sr(Tartarate)
+	log_k	2.55
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	8009931
+		#        log K source:	NIST46.4                      
+		#      Delta H source:	NIST46.2                      
+		#T and ionic strength:	 0.00 20.0
+Sr+2 + H+ + Tartarate-2 = SrH(Tartarate)+
+	log_k	5.8949
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	8009932
+		#        log K source:	NIST46.4                      
+		#      Delta H source:	NIST46.2                      
+		#T and ionic strength:	 0.10 25.0
+Ba+2 + Tartarate-2 = Ba(Tartarate)
+	log_k	2.54
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	1009931
+		#        log K source:	NIST46.2                      
+		#      Delta H source:	NIST46.2                      
+		#T and ionic strength:	          
+Ba+2 + Tartarate-2 + H+ = BaH(Tartarate)+
+	log_k	5.77
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	1009932
+		#        log K source:	NIST46.2                      
+		#      Delta H source:	NIST46.2                      
+		#T and ionic strength:	          
+Na+ + Tartarate-2 = Na(Tartarate)-
+	log_k	0.9
+	delta_h	-0.8368	kJ
+	-gamma	0	0
+		#                  Id:	5009931
+		#        log K source:	NIST46.2                      
+		#      Delta H source:	NIST46.2                      
+		#T and ionic strength:	          
+Na+ + Tartarate-2 + H+ = NaH(Tartarate)
+	log_k	4.58
+	delta_h	-2.8451	kJ
+	-gamma	0	0
+		#                  Id:	5009932
+		#        log K source:	NIST46.2                      
+		#      Delta H source:	NIST46.2                      
+		#T and ionic strength:	          
+K+ + Tartarate-2 = K(Tartarate)-
+	log_k	0.8
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	4109931
+		#        log K source:	NIST46.2                      
+		#      Delta H source:	NIST46.2                      
+		#T and ionic strength:	          
+H+ + Glycine- = H(Glycine)
+	log_k	9.778
+	delta_h	-44.3504	kJ
+	-gamma	0	0
+		#                  Id:	3309941
+		#        log K source:	NIST46.2                      
+		#      Delta H source:	NIST46.2                      
+		#T and ionic strength:	          
+2H+ + Glycine- = H2(Glycine)+
+	log_k	12.128
+	delta_h	-48.4507	kJ
+	-gamma	0	0
+		#                  Id:	3309942
+		#        log K source:	NIST46.2                      
+		#      Delta H source:	NIST46.2                      
+		#T and ionic strength:	          
+Pb+2 + Glycine- = Pb(Glycine)+
+	log_k	5.47
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	6009941
+		#        log K source:	NIST46.2                      
+		#      Delta H source:	NIST46.2                      
+		#T and ionic strength:	          
+Pb+2 + 2Glycine- = Pb(Glycine)2
+	log_k	8.86
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	6009942
+		#        log K source:	SCD2.62                       
+		#      Delta H source:	SCD2.62                       
+		#T and ionic strength:	          
+Tl+ + Glycine- = Tl(Glycine)
+	log_k	1.72
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	8709941
+		#        log K source:	NIST46.2                      
+		#      Delta H source:	NIST46.2                      
+		#T and ionic strength:	          
+Zn+2 + Glycine- = Zn(Glycine)+
+	log_k	5.38
+	delta_h	-11.7152	kJ
+	-gamma	0	0
+		#                  Id:	9509941
+		#        log K source:	NIST46.2                      
+		#      Delta H source:	NIST46.2                      
+		#T and ionic strength:	          
+Zn+2 + 2Glycine- = Zn(Glycine)2
+	log_k	9.81
+	delta_h	-24.2672	kJ
+	-gamma	0	0
+		#                  Id:	9509942
+		#        log K source:	NIST46.2                      
+		#      Delta H source:	NIST46.2                      
+		#T and ionic strength:	          
+Zn+2 + 3Glycine- = Zn(Glycine)3-
+	log_k	12.3
+	delta_h	-39.748	kJ
+	-gamma	0	0
+		#                  Id:	9509943
+		#        log K source:	NIST46.2                      
+		#      Delta H source:	NIST46.2                      
+		#T and ionic strength:	          
+Cd+2 + Glycine- = Cd(Glycine)+
+	log_k	4.69
+	delta_h	-8.7864	kJ
+	-gamma	0	0
+		#                  Id:	1609941
+		#        log K source:	NIST46.2                      
+		#      Delta H source:	NIST46.2                      
+		#T and ionic strength:	          
+Cd+2 + 2Glycine- = Cd(Glycine)2
+	log_k	8.4
+	delta_h	-22.5936	kJ
+	-gamma	0	0
+		#                  Id:	1609942
+		#        log K source:	NIST46.2                      
+		#      Delta H source:	NIST46.2                      
+		#T and ionic strength:	          
+Cd+2 + 3Glycine- = Cd(Glycine)3-
+	log_k	10.7
+	delta_h	-35.9824	kJ
+	-gamma	0	0
+		#                  Id:	1609943
+		#        log K source:	NIST46.2                      
+		#      Delta H source:	NIST46.2                      
+		#T and ionic strength:	          
+Hg(OH)2 + Glycine- + 2H+ = Hg(Glycine)+ + 2H2O
+	log_k	17
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	3619941
+		#        log K source:	SCD2.62                       
+		#      Delta H source:	SCD2.62                       
+		#T and ionic strength:	          
+Hg(OH)2 + 2Glycine- + 2H+ = Hg(Glycine)2 + 2H2O
+	log_k	25.8
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	3619942
+		#        log K source:	SCD2.62                       
+		#      Delta H source:	SCD2.62                       
+		#T and ionic strength:	          
+Cu+ + 2Glycine- = Cu(Glycine)2-
+	log_k	10.3
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	2309941
+		#        log K source:	NIST46.2                      
+		#      Delta H source:	NIST46.2                      
+		#T and ionic strength:	          
+Cu+2 + Glycine- = Cu(Glycine)+
+	log_k	8.57
+	delta_h	-25.104	kJ
+	-gamma	0	0
+		#                  Id:	2319941
+		#        log K source:	NIST46.2                      
+		#      Delta H source:	NIST46.2                      
+		#T and ionic strength:	          
+Cu+2 + 2Glycine- = Cu(Glycine)2
+	log_k	15.7
+	delta_h	-54.8104	kJ
+	-gamma	0	0
+		#                  Id:	2319942
+		#        log K source:	NIST46.2                      
+		#      Delta H source:	NIST46.2                      
+		#T and ionic strength:	          
+Ag+ + Glycine- = Ag(Glycine)
+	log_k	3.51
+	delta_h	-19.2464	kJ
+	-gamma	0	0
+		#                  Id:	209941
+		#        log K source:	NIST46.2                      
+		#      Delta H source:	NIST46.2                      
+		#T and ionic strength:	          
+Ag+ + 2Glycine- = Ag(Glycine)2-
+	log_k	6.89
+	delta_h	-48.116	kJ
+	-gamma	0	0
+		#                  Id:	209942
+		#        log K source:	NIST46.2                      
+		#      Delta H source:	NIST46.2                      
+		#T and ionic strength:	          
+Ni+2 + Glycine- = Ni(Glycine)+
+	log_k	6.15
+	delta_h	-18.828	kJ
+	-gamma	0	0
+		#                  Id:	5409941
+		#        log K source:	NIST46.2                      
+		#      Delta H source:	NIST46.2                      
+		#T and ionic strength:	          
+Ni+2 + 2Glycine- = Ni(Glycine)2
+	log_k	11.12
+	delta_h	-38.0744	kJ
+	-gamma	0	0
+		#                  Id:	5409942
+		#        log K source:	NIST46.2                      
+		#      Delta H source:	NIST46.2                      
+		#T and ionic strength:	          
+Ni+2 + 3Glycine- = Ni(Glycine)3-
+	log_k	14.63
+	delta_h	-62.3416	kJ
+	-gamma	0	0
+		#                  Id:	5409943
+		#        log K source:	SCD2.62                       
+		#      Delta H source:	SCD2.62                       
+		#T and ionic strength:	          
+Co+2 + Glycine- = Co(Glycine)+
+	log_k	5.07
+	delta_h	-12	kJ
+	-gamma	0	0
+		#                  Id:	2009941
+		#        log K source:	NIST46.4                      
+		#      Delta H source:	NIST46.4                      
+		#T and ionic strength:	 0.00 25.0
+Co+2 + 2Glycine- = Co(Glycine)2
+	log_k	9.07
+	delta_h	-26	kJ
+	-gamma	0	0
+		#                  Id:	2009942
+		#        log K source:	NIST46.4                      
+		#      Delta H source:	NIST46.4                      
+		#T and ionic strength:	 0.00 25.0
+Co+2 + 3Glycine- = Co(Glycine)3-
+	log_k	11.6
+	delta_h	-41	kJ
+	-gamma	0	0
+		#                  Id:	2009943
+		#        log K source:	NIST46.4                      
+		#      Delta H source:	NIST46.4                      
+		#T and ionic strength:	 0.00 25.0
+Co+2 + Glycine- + H2O = CoOH(Glycine) + H+
+	log_k	-5.02
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	2009944
+		#        log K source:	NIST46.4                      
+		#      Delta H source:	NIST46.2                      
+		#T and ionic strength:	 0.10 25.0
+Fe+2 + Glycine- = Fe(Glycine)+
+	log_k	4.31
+	delta_h	-15.0624	kJ
+	-gamma	0	0
+		#                  Id:	2809941
+		#        log K source:	NIST46.2                      
+		#      Delta H source:	NIST46.2                      
+		#T and ionic strength:	          
+Fe+2 + 2Glycine- = Fe(Glycine)2
+	log_k	8.29
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	2809942
+		#        log K source:	NIST46.2                      
+		#      Delta H source:	NIST46.2                      
+		#T and ionic strength:	          
+Fe+3 + Glycine- = Fe(Glycine)+2
+	log_k	9.38
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	2819941
+		#        log K source:	NIST46.2                      
+		#      Delta H source:	NIST46.2                      
+		#T and ionic strength:	          
+Fe+3 + Glycine- + H+ = FeH(Glycine)+3
+	log_k	11.55
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	2819942
+		#        log K source:	NIST46.2                      
+		#      Delta H source:	NIST46.2                      
+		#T and ionic strength:	          
+Mn+2 + Glycine- = Mn(Glycine)+
+	log_k	3.19
+	delta_h	-1.2552	kJ
+	-gamma	0	0
+		#                  Id:	4709941
+		#        log K source:	NIST46.2                      
+		#      Delta H source:	NIST46.2                      
+		#T and ionic strength:	          
+Mn+2 + 2Glycine- = Mn(Glycine)2
+	log_k	5.4
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	4709942
+		#        log K source:	NIST46.2                      
+		#      Delta H source:	NIST46.2                      
+		#T and ionic strength:	          
+Cr(OH)2+ + Glycine- + 2H+ = Cr(Glycine)+2 + 2H2O
+	log_k	18.7
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	2119941
+		#        log K source:	SCD2.62                       
+		#      Delta H source:	SCD2.62                       
+		#T and ionic strength:	          
+Cr(OH)2+ + 2Glycine- + 2H+ = Cr(Glycine)2+ + 2H2O
+	log_k	25.6
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	2119942
+		#        log K source:	SCD2.62                       
+		#      Delta H source:	SCD2.62                       
+		#T and ionic strength:	          
+Cr(OH)2+ + 3Glycine- + 2H+ = Cr(Glycine)3 + 2H2O
+	log_k	31.6
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	2119943
+		#        log K source:	SCD2.62                       
+		#      Delta H source:	SCD2.62                       
+		#T and ionic strength:	          
+Mg+2 + Glycine- = Mg(Glycine)+
+	log_k	2.08
+	delta_h	4.184	kJ
+	-gamma	0	0
+		#                  Id:	4609941
+		#        log K source:	NIST46.2                      
+		#      Delta H source:	NIST46.2                      
+		#T and ionic strength:	          
+Ca+2 + Glycine- = Ca(Glycine)+
+	log_k	1.39
+	delta_h	-4.184	kJ
+	-gamma	0	0
+		#                  Id:	1509941
+		#        log K source:	NIST46.2                      
+		#      Delta H source:	NIST46.2                      
+		#T and ionic strength:	          
+Ca+2 + Glycine- + H+ = CaH(Glycine)+2
+	log_k	10.1
+	delta_h	-35.9824	kJ
+	-gamma	0	0
+		#                  Id:	1509942
+		#        log K source:	NIST46.2                      
+		#      Delta H source:	NIST46.2                      
+		#T and ionic strength:	          
+Sr+2 + Glycine- = Sr(Glycine)+
+	log_k	0.91
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	8009941
+		#        log K source:	NIST46.4                      
+		#      Delta H source:	NIST46.2                      
+		#T and ionic strength:	 0.00 25.0
+Ba+2 + Glycine- = Ba(Glycine)+
+	log_k	0.77
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	1009941
+		#        log K source:	NIST46.2                      
+		#      Delta H source:	NIST46.2                      
+		#T and ionic strength:	          
+H+ + Salicylate-2 = H(Salicylate)-
+	log_k	13.7
+	delta_h	-35.7732	kJ
+	-gamma	0	0
+		#                  Id:	3309951
+		#        log K source:	NIST46.2                      
+		#      Delta H source:	NIST46.2                      
+		#T and ionic strength:	          
+2H+ + Salicylate-2 = H2(Salicylate)
+	log_k	16.8
+	delta_h	-38.7857	kJ
+	-gamma	0	0
+		#                  Id:	3309952
+		#        log K source:	NIST46.2                      
+		#      Delta H source:	NIST46.2                      
+		#T and ionic strength:	          
+Zn+2 + Salicylate-2 = Zn(Salicylate)
+	log_k	7.71
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	9509951
+		#        log K source:	SCD2.62                       
+		#      Delta H source:	SCD2.62                       
+		#T and ionic strength:	          
+Zn+2 + Salicylate-2 + H+ = ZnH(Salicylate)+
+	log_k	15.5
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	9509952
+		#        log K source:	NIST46.2                      
+		#      Delta H source:	NIST46.2                      
+		#T and ionic strength:	          
+Cd+2 + Salicylate-2 = Cd(Salicylate)
+	log_k	6.2
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	1609951
+		#        log K source:	NIST46.2                      
+		#      Delta H source:	NIST46.2                      
+		#T and ionic strength:	          
+Cd+2 + Salicylate-2 + H+ = CdH(Salicylate)+
+	log_k	16
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	1609952
+		#        log K source:	NIST46.2                      
+		#      Delta H source:	NIST46.2                      
+		#T and ionic strength:	          
+Cu+2 + Salicylate-2 = Cu(Salicylate)
+	log_k	11.3
+	delta_h	-17.9912	kJ
+	-gamma	0	0
+		#                  Id:	2319951
+		#        log K source:	NIST46.2                      
+		#      Delta H source:	NIST46.2                      
+		#T and ionic strength:	          
+Cu+2 + 2Salicylate-2 = Cu(Salicylate)2-2
+	log_k	19.3
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	2319952
+		#        log K source:	NIST46.2                      
+		#      Delta H source:	NIST46.2                      
+		#T and ionic strength:	          
+Cu+2 + Salicylate-2 + H+ = CuH(Salicylate)+
+	log_k	14.8
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	2319953
+		#        log K source:	NIST46.2                      
+		#      Delta H source:	NIST46.2                      
+		#T and ionic strength:	          
+Ni+2 + Salicylate-2 = Ni(Salicylate)
+	log_k	8.2
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	5409951
+		#        log K source:	NIST46.2                      
+		#      Delta H source:	NIST46.2                      
+		#T and ionic strength:	          
+Ni+2 + 2Salicylate-2 = Ni(Salicylate)2-2
+	log_k	12.64
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	5409952
+		#        log K source:	SCD2.62                       
+		#      Delta H source:	SCD2.62                       
+		#T and ionic strength:	          
+Co+2 + Salicylate-2 = Co(Salicylate)
+	log_k	7.4289
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	2009951
+		#        log K source:	NIST46.4                      
+		#      Delta H source:	NIST46.2                      
+		#T and ionic strength:	 0.10 20.0
+Co+2 + 2Salicylate-2 = Co(Salicylate)2-2
+	log_k	11.8
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	2009952
+		#        log K source:	NIST46.4                      
+		#      Delta H source:	NIST46.2                      
+		#T and ionic strength:	 0.10 20.0
+Fe+2 + Salicylate-2 = Fe(Salicylate)
+	log_k	7.2
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	2809951
+		#        log K source:	NIST46.2                      
+		#      Delta H source:	NIST46.2                      
+		#T and ionic strength:	          
+Fe+2 + 2Salicylate-2 = Fe(Salicylate)2-2
+	log_k	11.6
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	2809952
+		#        log K source:	NIST46.2                      
+		#      Delta H source:	NIST46.2                      
+		#T and ionic strength:	          
+Fe+3 + Salicylate-2 = Fe(Salicylate)+
+	log_k	17.6
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	2819951
+		#        log K source:	NIST46.2                      
+		#      Delta H source:	NIST46.2                      
+		#T and ionic strength:	          
+Fe+3 + 2Salicylate-2 = Fe(Salicylate)2-
+	log_k	29.3
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	2819952
+		#        log K source:	NIST46.2                      
+		#      Delta H source:	NIST46.2                      
+		#T and ionic strength:	          
+Mn+2 + Salicylate-2 = Mn(Salicylate)
+	log_k	6.5
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	4709951
+		#        log K source:	NIST46.2                      
+		#      Delta H source:	NIST46.2                      
+		#T and ionic strength:	          
+Mn+2 + 2Salicylate-2 = Mn(Salicylate)2-2
+	log_k	10.1
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	4709952
+		#        log K source:	NIST46.2                      
+		#      Delta H source:	NIST46.2                      
+		#T and ionic strength:	          
+Be+2 + Salicylate-2 = Be(Salicylate)
+	log_k	13.3889
+	delta_h	-31.7732	kJ
+	-gamma	0	0
+		#                  Id:	1109951
+		#        log K source:	NIST46.4                      
+		#      Delta H source:	NIST46.4                      
+		#T and ionic strength:	 0.10 25.0
+Be+2 + 2Salicylate-2 = Be(Salicylate)2-2
+	log_k	23.25
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	1109952
+		#        log K source:	NIST46.4                      
+		#      Delta H source:	NIST46.2                      
+		#T and ionic strength:	 0.10 25.0
+Mg+2 + Salicylate-2 = Mg(Salicylate)
+	log_k	5.76
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	4609951
+		#        log K source:	NIST46.2                      
+		#      Delta H source:	NIST46.2                      
+		#T and ionic strength:	          
+Mg+2 + Salicylate-2 + H+ = MgH(Salicylate)+
+	log_k	15.3
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	4609952
+		#        log K source:	SCD2.62                       
+		#      Delta H source:	SCD2.62                       
+		#T and ionic strength:	          
+Ca+2 + Salicylate-2 = Ca(Salicylate)
+	log_k	4.05
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	1509951
+		#        log K source:	NIST46.2                      
+		#      Delta H source:	NIST46.2                      
+		#T and ionic strength:	          
+Ca+2 + Salicylate-2 + H+ = CaH(Salicylate)+
+	log_k	14.3
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	1509952
+		#        log K source:	NIST46.2                      
+		#      Delta H source:	NIST46.2                      
+		#T and ionic strength:	          
+Ba+2 + Salicylate-2 + H+ = BaH(Salicylate)+
+	log_k	13.9
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	1009951
+		#        log K source:	SCD2.62                       
+		#      Delta H source:	SCD2.62                       
+		#T and ionic strength:	          
+H+ + Glutamate-2 = H(Glutamate)-
+	log_k	9.96
+	delta_h	-41.0032	kJ
+	-gamma	0	0
+		#                  Id:	3309961
+		#        log K source:	NIST46.2                      
+		#      Delta H source:	NIST46.2                      
+		#T and ionic strength:	          
+2H+ + Glutamate-2 = H2(Glutamate)
+	log_k	14.26
+	delta_h	-43.5136	kJ
+	-gamma	0	0
+		#                  Id:	3309962
+		#        log K source:	NIST46.2                      
+		#      Delta H source:	NIST46.2                      
+		#T and ionic strength:	          
+3H+ + Glutamate-2 = H3(Glutamate)+
+	log_k	16.42
+	delta_h	-46.8608	kJ
+	-gamma	0	0
+		#                  Id:	3309963
+		#        log K source:	NIST46.2                      
+		#      Delta H source:	NIST46.2                      
+		#T and ionic strength:	          
+Pb+2 + Glutamate-2 = Pb(Glutamate)
+	log_k	6.43
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	6009961
+		#        log K source:	SCD2.62                       
+		#      Delta H source:	SCD2.62                       
+		#T and ionic strength:	          
+Pb+2 + 2Glutamate-2 = Pb(Glutamate)2-2
+	log_k	8.61
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	6009962
+		#        log K source:	SCD2.62                       
+		#      Delta H source:	SCD2.62                       
+		#T and ionic strength:	          
+Pb+2 + Glutamate-2 + H+ = PbH(Glutamate)+
+	log_k	14.08
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	6009963
+		#        log K source:	SCD2.62                       
+		#      Delta H source:	SCD2.62                       
+		#T and ionic strength:	          
+Al+3 + Glutamate-2 + H+ = AlH(Glutamate)+2
+	log_k	13.07
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	309961
+		#        log K source:	NIST46.2                      
+		#      Delta H source:	NIST46.2                      
+		#T and ionic strength:	          
+Zn+2 + Glutamate-2 = Zn(Glutamate)
+	log_k	6.2
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	9509961
+		#        log K source:	SCD2.62                       
+		#      Delta H source:	SCD2.62                       
+		#T and ionic strength:	          
+Zn+2 + 2Glutamate-2 = Zn(Glutamate)2-2
+	log_k	9.13
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	9509962
+		#        log K source:	SCD2.62                       
+		#      Delta H source:	SCD2.62                       
+		#T and ionic strength:	          
+Zn+2 + 3Glutamate-2 = Zn(Glutamate)3-4
+	log_k	9.8
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	9509963
+		#        log K source:	SCD2.62                       
+		#      Delta H source:	SCD2.62                       
+		#T and ionic strength:	          
+Cd+2 + Glutamate-2 = Cd(Glutamate)
+	log_k	4.7
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	1609961
+		#        log K source:	NIST46.2                      
+		#      Delta H source:	NIST46.2                      
+		#T and ionic strength:	          
+Cd+2 + 2Glutamate-2 = Cd(Glutamate)2-2
+	log_k	7.59
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	1609962
+		#        log K source:	NIST46.2                      
+		#      Delta H source:	NIST46.2                      
+		#T and ionic strength:	          
+Hg(OH)2 + Glutamate-2 + 2H+ = Hg(Glutamate) + 2H2O
+	log_k	19.8
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	3619961
+		#        log K source:	SCD2.62                       
+		#      Delta H source:	SCD2.62                       
+		#T and ionic strength:	          
+Hg(OH)2 + 2Glutamate-2 + 2H+ = Hg(Glutamate)2-2 + 2H2O
+	log_k	26.2
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	3619962
+		#        log K source:	SCD2.62                       
+		#      Delta H source:	SCD2.62                       
+		#T and ionic strength:	          
+Cu+2 + Glutamate-2 = Cu(Glutamate)
+	log_k	9.17
+	delta_h	-20.92	kJ
+	-gamma	0	0
+		#                  Id:	2319961
+		#        log K source:	NIST46.2                      
+		#      Delta H source:	NIST46.2                      
+		#T and ionic strength:	          
+Cu+2 + 2Glutamate-2 = Cu(Glutamate)2-2
+	log_k	15.78
+	delta_h	-48.116	kJ
+	-gamma	0	0
+		#                  Id:	2319962
+		#        log K source:	NIST46.2                      
+		#      Delta H source:	NIST46.2                      
+		#T and ionic strength:	          
+Cu+2 + Glutamate-2 + H+ = CuH(Glutamate)+
+	log_k	13.3
+	delta_h	-28.0328	kJ
+	-gamma	0	0
+		#                  Id:	2319963
+		#        log K source:	NIST46.2                      
+		#      Delta H source:	NIST46.2                      
+		#T and ionic strength:	          
+Ag+ + Glutamate-2 = Ag(Glutamate)-
+	log_k	4.22
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	209961
+		#        log K source:	NIST46.2                      
+		#      Delta H source:	NIST46.2                      
+		#T and ionic strength:	          
+Ag+ + 2Glutamate-2 = Ag(Glutamate)2-3
+	log_k	7.36
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	209962
+		#        log K source:	SCD2.62                       
+		#      Delta H source:	SCD2.62                       
+		#T and ionic strength:	          
+2Ag+ + Glutamate-2 = Ag2(Glutamate)
+	log_k	3.4
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	209963
+		#        log K source:	NIST46.2                      
+		#      Delta H source:	NIST46.2                      
+		#T and ionic strength:	          
+Ni+2 + Glutamate-2 = Ni(Glutamate)
+	log_k	6.47
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	5409961
+		#        log K source:	NIST46.2                      
+		#      Delta H source:	NIST46.2                      
+		#T and ionic strength:	          
+Ni+2 + 2Glutamate-2 = Ni(Glutamate)2-2
+	log_k	10.7
+	delta_h	-30.9616	kJ
+	-gamma	0	0
+		#                  Id:	5409962
+		#        log K source:	NIST46.2                      
+		#      Delta H source:	NIST46.2                      
+		#T and ionic strength:	          
+Co+2 + Glutamate-2 = Co(Glutamate)
+	log_k	5.4178
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	2009961
+		#        log K source:	NIST46.4                      
+		#      Delta H source:	NIST46.2                      
+		#T and ionic strength:	 0.10 25.0
+Co+2 + 2Glutamate-2 = Co(Glutamate)2-2
+	log_k	8.7178
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	2009962
+		#        log K source:	NIST46.4                      
+		#      Delta H source:	NIST46.2                      
+		#T and ionic strength:	 0.10 25.0
+Mn+2 + Glutamate-2 = Mn(Glutamate)
+	log_k	4.95
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	4709961
+		#        log K source:	SCD2.62                       
+		#      Delta H source:	SCD2.62                       
+		#T and ionic strength:	          
+Mn+2 + 2Glutamate-2 = Mn(Glutamate)2-2
+	log_k	8.48
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	4709962
+		#        log K source:	SCD2.62                       
+		#      Delta H source:	SCD2.62                       
+		#T and ionic strength:	          
+Cr(OH)2+ + Glutamate-2 + 2H+ = Cr(Glutamate)+ + 2H2O
+	log_k	22.6
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	2119961
+		#        log K source:	SCD2.62                       
+		#      Delta H source:	SCD2.62                       
+		#T and ionic strength:	          
+Cr(OH)2+ + 2Glutamate-2 + 2H+ = Cr(Glutamate)2- + 2H2O
+	log_k	30.7
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	2119962
+		#        log K source:	SCD2.62                       
+		#      Delta H source:	SCD2.62                       
+		#T and ionic strength:	          
+Cr(OH)2+ + Glutamate-2 + 3H+ = CrH(Glutamate)+2 + 2H2O
+	log_k	25.2
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	2119963
+		#        log K source:	SCD2.62                       
+		#      Delta H source:	SCD2.62                       
+		#T and ionic strength:	          
+Mg+2 + Glutamate-2 = Mg(Glutamate)
+	log_k	2.8
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	4609961
+		#        log K source:	NIST46.2                      
+		#      Delta H source:	NIST46.2                      
+		#T and ionic strength:	          
+Ca+2 + Glutamate-2 = Ca(Glutamate)
+	log_k	2.06
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	1509961
+		#        log K source:	NIST46.2                      
+		#      Delta H source:	NIST46.2                      
+		#T and ionic strength:	          
+Ca+2 + Glutamate-2 + H+ = CaH(Glutamate)+
+	log_k	11.13
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	1509962
+		#        log K source:	NIST46.2                      
+		#      Delta H source:	NIST46.2                      
+		#T and ionic strength:	          
+Sr+2 + Glutamate-2 = Sr(Glutamate)
+	log_k	2.2278
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	8009961
+		#        log K source:	NIST46.4                      
+		#      Delta H source:	NIST46.2                      
+		#T and ionic strength:	 0.10 25.0
+Ba+2 + Glutamate-2 = Ba(Glutamate)
+	log_k	2.14
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	1009961
+		#        log K source:	NIST46.2                      
+		#      Delta H source:	NIST46.2                      
+		#T and ionic strength:	          
+H+ + Phthalate-2 = H(Phthalate)-
+	log_k	5.408
+	delta_h	2.1757	kJ
+	-gamma	0	0
+		#                  Id:	3309971
+		#        log K source:	NIST46.2                      
+		#      Delta H source:	NIST46.2                      
+		#T and ionic strength:	          
+2H+ + Phthalate-2 = H2(Phthalate)
+	log_k	8.358
+	delta_h	4.8534	kJ
+	-gamma	0	0
+		#                  Id:	3309972
+		#        log K source:	NIST46.2                      
+		#      Delta H source:	NIST46.2                      
+		#T and ionic strength:	          
+Pb+2 + Phthalate-2 = Pb(Phthalate)
+	log_k	4.26
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	6009971
+		#        log K source:	SCD2.62                       
+		#      Delta H source:	SCD2.62                       
+		#T and ionic strength:	          
+Pb+2 + 2Phthalate-2 = Pb(Phthalate)2-2
+	log_k	4.83
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	6009972
+		#        log K source:	NIST46.2                      
+		#      Delta H source:	NIST46.2                      
+		#T and ionic strength:	          
+Pb+2 + Phthalate-2 + H+ = PbH(Phthalate)+
+	log_k	6.98
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	6009973
+		#        log K source:	NIST46.2                      
+		#      Delta H source:	NIST46.2                      
+		#T and ionic strength:	          
+Al+3 + Phthalate-2 = Al(Phthalate)+
+	log_k	4.56
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	309971
+		#        log K source:	NIST46.2                      
+		#      Delta H source:	NIST46.2                      
+		#T and ionic strength:	          
+Al+3 + 2Phthalate-2 = Al(Phthalate)2-
+	log_k	7.2
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	309972
+		#        log K source:	NIST46.2                      
+		#      Delta H source:	NIST46.2                      
+		#T and ionic strength:	          
+Zn+2 + Phthalate-2 = Zn(Phthalate)
+	log_k	2.91
+	delta_h	13.3888	kJ
+	-gamma	0	0
+		#                  Id:	9509971
+		#        log K source:	NIST46.2                      
+		#      Delta H source:	NIST46.2                      
+		#T and ionic strength:	          
+Zn+2 + 2Phthalate-2 = Zn(Phthalate)2-2
+	log_k	4.2
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	9509972
+		#        log K source:	NIST46.2                      
+		#      Delta H source:	NIST46.2                      
+		#T and ionic strength:	          
+Cd+2 + Phthalate-2 = Cd(Phthalate)
+	log_k	3.43
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	1609971
+		#        log K source:	NIST46.2                      
+		#      Delta H source:	NIST46.2                      
+		#T and ionic strength:	          
+Cd+2 + Phthalate-2 + H+ = CdH(Phthalate)+
+	log_k	6.3
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	1609973
+		#        log K source:	NIST46.2                      
+		#      Delta H source:	NIST46.2                      
+		#T and ionic strength:	          
+Cd+2 + 2Phthalate-2 = Cd(Phthalate)2-2
+	log_k	3.7
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	1609972
+		#        log K source:	NIST46.2                      
+		#      Delta H source:	NIST46.2                      
+		#T and ionic strength:	          
+Cu+2 + Phthalate-2 = Cu(Phthalate)
+	log_k	4.02
+	delta_h	8.368	kJ
+	-gamma	0	0
+		#                  Id:	2319971
+		#        log K source:	NIST46.2                      
+		#      Delta H source:	NIST46.2                      
+		#T and ionic strength:	          
+Cu+2 + Phthalate-2 + H+ = CuH(Phthalate)+
+	log_k	7.1
+	delta_h	3.8493	kJ
+	-gamma	0	0
+		#                  Id:	2319970
+		#        log K source:	NIST46.2                      
+		#      Delta H source:	NIST46.2                      
+		#T and ionic strength:	          
+Cu+2 + 2Phthalate-2 = Cu(Phthalate)2-2
+	log_k	5.3
+	delta_h	15.8992	kJ
+	-gamma	0	0
+		#                  Id:	2319972
+		#        log K source:	NIST46.2                      
+		#      Delta H source:	NIST46.2                      
+		#T and ionic strength:	          
+Ni+2 + Phthalate-2 = Ni(Phthalate)
+	log_k	2.95
+	delta_h	7.5312	kJ
+	-gamma	0	0
+		#                  Id:	5409971
+		#        log K source:	NIST46.2                      
+		#      Delta H source:	NIST46.2                      
+		#T and ionic strength:	          
+Ni+2 + Phthalate-2 + H+ = NiH(Phthalate)+
+	log_k	6.6
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	5409972
+		#        log K source:	NIST46.2                      
+		#      Delta H source:	NIST46.2                      
+		#T and ionic strength:	          
+Co+2 + Phthalate-2 = Co(Phthalate)
+	log_k	2.83
+	delta_h	7.9	kJ
+	-gamma	0	0
+		#                  Id:	2009971
+		#        log K source:	NIST46.4                      
+		#      Delta H source:	NIST46.4                      
+		#T and ionic strength:	 0.00 25.0
+Co+2 + H+ + Phthalate-2 = CoH(Phthalate)+
+	log_k	7.227
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	2009972
+		#        log K source:	NIST46.4                      
+		#      Delta H source:	NIST46.2                      
+		#T and ionic strength:	 0.50 25.0
+Mn+2 + Phthalate-2 = Mn(Phthalate)
+	log_k	2.74
+	delta_h	10.0416	kJ
+	-gamma	0	0
+		#                  Id:	4709971
+		#        log K source:	NIST46.2                      
+		#      Delta H source:	NIST46.2                      
+		#T and ionic strength:	          
+Cr(OH)2+ + Phthalate-2 + 2H+ = Cr(Phthalate)+ + 2H2O
+	log_k	16.3
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	2119971
+		#        log K source:	SCD2.62                       
+		#      Delta H source:	SCD2.62                       
+		#T and ionic strength:	          
+Cr(OH)2+ + 2Phthalate-2 + 2H+ = Cr(Phthalate)2- + 2H2O
+	log_k	21.2
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	2119972
+		#        log K source:	SCD2.62                       
+		#      Delta H source:	SCD2.62                       
+		#T and ionic strength:	          
+Cr(OH)2+ + 3Phthalate-2 + 2H+ = Cr(Phthalate)3-3 + 2H2O
+	log_k	23.3
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	2119973
+		#        log K source:	SCD2.62                       
+		#      Delta H source:	SCD2.62                       
+		#T and ionic strength:	          
+Be+2 + Phthalate-2 = Be(Phthalate)
+	log_k	4.8278
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	1109971
+		#        log K source:	NIST46.4                      
+		#      Delta H source:	NIST46.2                      
+		#T and ionic strength:	 0.10 25.0
+Be+2 + 2Phthalate-2 = Be(Phthalate)2-2
+	log_k	6.5478
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	1109972
+		#        log K source:	NIST46.4                      
+		#      Delta H source:	NIST46.2                      
+		#T and ionic strength:	 0.10 25.0
+Mg+2 + Phthalate-2 = Mg(Phthalate)
+	log_k	2.49
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	4609971
+		#        log K source:	SCD2.62                       
+		#      Delta H source:	SCD2.62                       
+		#T and ionic strength:	          
+Ca+2 + Phthalate-2 = Ca(Phthalate)
+	log_k	2.45
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	1509970
+		#        log K source:	NIST46.2                      
+		#      Delta H source:	NIST46.2                      
+		#T and ionic strength:	          
+Ca+2 + Phthalate-2 + H+ = CaH(Phthalate)+
+	log_k	6.43
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	1509971
+		#        log K source:	NIST46.2                      
+		#      Delta H source:	NIST46.2                      
+		#T and ionic strength:	          
+Ba+2 + Phthalate-2 = Ba(Phthalate)
+	log_k	2.33
+	delta_h	0	kJ
+	-gamma	0	0
+		#                  Id:	1009971
+		#        log K source:	NIST46.2                      
+		#      Delta H source:	NIST46.2                      
+		#T and ionic strength:	          
+Na+ + Phthalate-2 = Na(Phthalate)-
+	log_k	0.8
+	delta_h	4.184	kJ
+	-gamma	0	0
+		#                  Id:	5009970
+		#        log K source:	NIST46.2                      
+		#      Delta H source:	NIST46.2                      
+		#T and ionic strength:	          
+K+ + Phthalate-2 = K(Phthalate)-
+	log_k	0.7
+	delta_h	3.7656	kJ
+	-gamma	0	0
+		#                  Id:	4109971
+		#        log K source:	NIST46.2                      
+		#      Delta H source:	NIST46.2                      
+		#T and ionic strength:	          
+PHASES
+Sulfur
+	S + H+ + 2e- = HS-
+	log_k	-2.1449
+	delta_h	-16.3	kJ
+Semetal(hex
+	Se + H+ + 2e- = HSe-
+	log_k	-7.7084
+	delta_h	15.9	kJ
+Semetal(am)
+	Se + H+ + 2e- = HSe-
+	log_k	-7.1099
+	delta_h	10.8784	kJ
+Sbmetal
+	Sb + 3H2O = Sb(OH)3 + 3H+ + 3e-
+	log_k	-11.6889
+	delta_h	83.89	kJ
+Snmetal(wht)
+	Sn + 2H2O = Sn(OH)2 + 2H+ + 2e-
+	log_k	-2.3266
+	delta_h	-0	kJ
+Pbmetal
+	Pb = Pb+2 + 2e-
+	log_k	4.2462
+	delta_h	0.92	kJ
+Tlmetal
+	Tl = Tl+ + e-
+	log_k	5.6762
+	delta_h	5.36	kJ
+Znmetal
+	Zn = Zn+2 + 2e-
+	log_k	25.7886
+	delta_h	-153.39	kJ
+Cdmetal(alpha)
+	Cd = Cd+2 + 2e-
+	log_k	13.5147
+	delta_h	-75.33	kJ
+Cdmetal(gamma)
+	Cd = Cd+2 + 2e-
+	log_k	13.618
+	delta_h	-75.92	kJ
+Hgmetal(l)
+	Hg = 0.5Hg2+2 + e-
+	log_k	-13.4517
+	delta_h	83.435	kJ
+Cumetal
+	Cu = Cu+ + e-
+	log_k	-8.756
+	delta_h	71.67	kJ
+Agmetal
+	Ag = Ag+ + e-
+	log_k	-13.5065
+	delta_h	105.79	kJ
+Crmetal
+	Cr = Cr+2 + 2e-
+	log_k	30.4831
+	delta_h	-172	kJ
+Vmetal
+	V = V+3 + 3e-
+	log_k	44.0253
+	delta_h	-259	kJ
+Stibnite
+	Sb2S3 + 6H2O = 2Sb(OH)3 + 3H+ + 3HS-
+	log_k	-50.46
+	delta_h	293.78	kJ
+Orpiment
+	As2S3 + 6H2O = 2H3AsO3 + 3HS- + 3H+
+	log_k	-61.0663
+	delta_h	350.68	kJ
+Realgar
+	AsS + 3H2O = H3AsO3 + HS- + 2H+ + e-
+	log_k	-19.747
+	delta_h	127.8	kJ
+SnS
+	SnS + 2H2O = Sn(OH)2 + H+ + HS-
+	log_k	-19.114
+	delta_h	-0	kJ
+SnS2
+	SnS2 + 6H2O = Sn(OH)6-2 + 4H+ + 2HS-
+	log_k	-57.4538
+	delta_h	-0	kJ
+Galena
+	PbS + H+ = Pb+2 + HS-
+	log_k	-13.97
+	delta_h	80	kJ
+Tl2S
+	Tl2S + H+ = 2Tl+ + HS-
+	log_k	-7.19
+	delta_h	91.52	kJ
+ZnS(am)
+	ZnS + H+ = Zn+2 + HS-
+	log_k	-9.052
+	delta_h	15.3553	kJ
+Sphalerite
+	ZnS + H+ = Zn+2 + HS-
+	log_k	-11.45
+	delta_h	30	kJ
+Wurtzite
+	ZnS + H+ = Zn+2 + HS-
+	log_k	-8.95
+	delta_h	21.171	kJ
+Greenockite
+	CdS + H+ = Cd+2 + HS-
+	log_k	-14.36
+	delta_h	55	kJ
+Hg2S
+	Hg2S + H+ = Hg2+2 + HS-
+	log_k	-11.6765
+	delta_h	69.7473	kJ
+Cinnabar
+	HgS + 2H2O = Hg(OH)2 + H+ + HS-
+	log_k	-45.694
+	delta_h	253.76	kJ
+Metacinnabar
+	HgS + 2H2O = Hg(OH)2 + H+ + HS-
+	log_k	-45.094
+	delta_h	253.72	kJ
+Chalcocite
+	Cu2S + H+ = 2Cu+ + HS-
+	log_k	-34.92
+	delta_h	168	kJ
+Djurleite
+	Cu0.066Cu1.868S + H+ = 0.066Cu+2 + 1.868Cu+ + HS-
+	log_k	-33.92
+	delta_h	200.334	kJ
+Anilite
+	Cu0.25Cu1.5S + H+ = 0.25Cu+2 + 1.5Cu+ + HS-
+	log_k	-31.878
+	delta_h	182.15	kJ
+BlaubleiII
+	Cu0.6Cu0.8S + H+ = 0.6Cu+2 + 0.8Cu+ + HS-
+	log_k	-27.279
+	delta_h	-0	kJ
+BlaubleiI
+	Cu0.9Cu0.2S + H+ = 0.9Cu+2 + 0.2Cu+ + HS-
+	log_k	-24.162
+	delta_h	-0	kJ
+Covellite
+	CuS + H+ = Cu+2 + HS-
+	log_k	-22.3
+	delta_h	97	kJ
+Chalcopyrite
+	CuFeS2 + 2H+ = Cu+2 + Fe+2 + 2HS-
+	log_k	-35.27
+	delta_h	148.448	kJ
+Acanthite
+	Ag2S + H+ = 2Ag+ + HS-
+	log_k	-36.22
+	delta_h	227	kJ
+NiS(alpha)
+	NiS + H+ = Ni+2 + HS-
+	log_k	-5.6
+	delta_h	-0	kJ
+NiS(beta)
+	NiS + H+ = Ni+2 + HS-
+	log_k	-11.1
+	delta_h	-0	kJ
+NiS(gamma)
+	NiS + H+ = Ni+2 + HS-
+	log_k	-12.8
+	delta_h	-0	kJ
+CoS(alpha)
+	CoS + H+ = Co+2 + HS-
+	log_k	-7.44
+	delta_h	-0	kJ
+CoS(beta)
+	CoS + H+ = Co+2 + HS-
+	log_k	-11.07
+	delta_h	-0	kJ
+FeS(ppt)
+	FeS + H+ = Fe+2 + HS-
+	log_k	-2.95
+	delta_h	-11	kJ
+Greigite
+	Fe3S4 + 4H+ = 2Fe+3 + Fe+2 + 4HS-
+	log_k	-45.035
+	delta_h	-0	kJ
+Mackinawite
+	FeS + H+ = Fe+2 + HS-
+	log_k	-3.6
+	delta_h	-0	kJ
+Pyrite
+	FeS2 + 2H+ + 2e- = Fe+2 + 2HS-
+	log_k	-18.5082
+	delta_h	49.844	kJ
+MnS(grn)
+	MnS + H+ = Mn+2 + HS-
+	log_k	0.17
+	delta_h	-32	kJ
+MnS(pnk)
+	MnS + H+ = Mn+2 + HS-
+	log_k	3.34
+	delta_h	-0	kJ
+MoS2
+	MoS2 + 4H2O = MoO4-2 + 6H+ + 2HS- + 2e-
+	log_k	-70.2596
+	delta_h	389.02	kJ
+BeS
+	BeS + H+ = Be+2 + HS-
+	log_k	19.38
+	delta_h	-0	kJ
+BaS
+	BaS + H+ = Ba+2 + HS-
+	log_k	16.18
+	delta_h	-0	kJ
+Hg2(Cyanide)2
+	Hg2(Cyanide)2 = Hg2+2 + 2Cyanide-
+	log_k	-39.3
+	delta_h	-0	kJ
+CuCyanide
+	CuCyanide = Cu+ + Cyanide-
+	log_k	-19.5
+	delta_h	-19	kJ
+AgCyanide
+	AgCyanide = Ag+ + Cyanide-
+	log_k	-15.74
+	delta_h	110.395	kJ
+Ag2(Cyanide)2
+	Ag2(Cyanide)2 = 2Ag+ + 2Cyanide-
+	log_k	-11.3289
+	delta_h	-0	kJ
+NaCyanide(cubic)
+	NaCyanide = Cyanide- + Na+
+	log_k	1.6012
+	delta_h	0.969	kJ
+KCyanide(cubic)
+	KCyanide = Cyanide- + K+
+	log_k	1.4188
+	delta_h	11.93	kJ
+Pb2Fe(Cyanide)6
+	Pb2Fe(Cyanide)6 = 2Pb+2 + Fe+2 + 6Cyanide-
+	log_k	-53.42
+	delta_h	-0	kJ
+Zn2Fe(Cyanide)6
+	Zn2Fe(Cyanide)6 = 2Zn+2 + Fe+2 + 6Cyanide-
+	log_k	-51.08
+	delta_h	-0	kJ
+Cd2Fe(Cyanide)6
+	Cd2Fe(Cyanide)6 = 2Cd+2 + Fe+2 + 6Cyanide-
+	log_k	-52.78
+	delta_h	-0	kJ
+Ag4Fe(Cyanide)6
+	Ag4Fe(Cyanide)6 = 4Ag+ + Fe+2 + 6Cyanide-
+	log_k	-79.47
+	delta_h	-0	kJ
+Ag3Fe(Cyanide)6
+	Ag3Fe(Cyanide)6 = 3Ag+ + Fe+3 + 6Cyanide-
+	log_k	-72.7867
+	delta_h	-0	kJ
+Mn3(Fe(Cyanide)6)2
+	Mn3(Fe(Cyanide)6)2 = 3Mn+2 + 2Fe+3 + 12Cyanide-
+	log_k	-105.4
+	delta_h	-0	kJ
+Sb2Se3
+	Sb2Se3 + 6H2O = 2Sb(OH)3 + 3HSe- + 3H+
+	log_k	-67.7571
+	delta_h	343.046	kJ
+SnSe
+	SnSe + 2H2O = Sn(OH)2 + H+ + HSe-
+	log_k	-30.494
+	delta_h	-0	kJ
+SnSe2
+	SnSe2 + 6H2O = Sn(OH)6-2 + 4H+ + 2HSe-
+	log_k	-65.1189
+	delta_h	-0	kJ
+Clausthalite
+	PbSe + H+ = Pb+2 + HSe-
+	log_k	-27.1
+	delta_h	119.72	kJ
+Tl2Se
+	Tl2Se + H+ = 2Tl+ + HSe-
+	log_k	-18.1
+	delta_h	85.62	kJ
+ZnSe
+	ZnSe + H+ = Zn+2 + HSe-
+	log_k	-14.4
+	delta_h	25.51	kJ
+CdSe
+	CdSe + H+ = Cd+2 + HSe-
+	log_k	-20.2
+	delta_h	75.9814	kJ
+HgSe
+	HgSe + 2H2O = Hg(OH)2 + H+ + HSe-
+	log_k	-55.694
+	delta_h	-0	kJ
+Cu2Se(alpha)
+	Cu2Se + H+ = 2Cu+ + HSe-
+	log_k	-45.8
+	delta_h	214.263	kJ
+Cu3Se2
+	Cu3Se2 + 2H+ = 2HSe- + 2Cu+ + Cu+2
+	log_k	-63.4911
+	delta_h	340.327	kJ
+CuSe
+	CuSe + H+ = Cu+2 + HSe-
+	log_k	-33.1
+	delta_h	121.127	kJ
+CuSe2
+	CuSe2 + 2H+ + 2e- = 2HSe- + Cu+2
+	log_k	-33.3655
+	delta_h	140.582	kJ
+Ag2Se
+	Ag2Se + H+ = 2Ag+ + HSe-
+	log_k	-48.7
+	delta_h	265.48	kJ
+NiSe
+	NiSe + H+ = Ni+2 + HSe-
+	log_k	-17.7
+	delta_h	-0	kJ
+CoSe
+	CoSe + H+ = Co+2 + HSe-
+	log_k	-16.2
+	delta_h	-0	kJ
+FeSe
+	FeSe + H+ = Fe+2 + HSe-
+	log_k	-11
+	delta_h	2.092	kJ
+Ferroselite
+	FeSe2 + 2H+ + 2e- = 2HSe- + Fe+2
+	log_k	-18.5959
+	delta_h	47.2792	kJ
+MnSe
+	MnSe + H+ = Mn+2 + HSe-
+	log_k	3.5
+	delta_h	-98.15	kJ
+AlSb
+	AlSb + 3H2O = Sb(OH)3 + 6e- + Al+3 + 3H+
+	log_k	65.6241
+	delta_h	-0	kJ
+ZnSb
+	ZnSb + 3H2O = Sb(OH)3 + 5e- + Zn+2 + 3H+
+	log_k	11.0138
+	delta_h	-54.8773	kJ
+CdSb
+	CdSb + 3H2O = Sb(OH)3 + 5e- + 3H+ + Cd+2
+	log_k	-0.3501
+	delta_h	22.36	kJ
+Cu2Sb:3H2O
+	Cu2Sb:3H2O = Sb(OH)3 + 6e- + 3H+ + Cu+ + Cu+2
+	log_k	-34.8827
+	delta_h	233.237	kJ
+Cu3Sb
+	Cu3Sb + 3H2O = Sb(OH)3 + 6e- + 3H+ + 3Cu+
+	log_k	-42.5937
+	delta_h	308.131	kJ
+#Ag4Sb
+#	Ag4Sb + 3H2O = Sb(OH)3 + 6e- + 3Ag+ + 3H+
+#	log_k	-56.1818
+#	delta_h	-0	kJ
+Breithauptite
+	NiSb + 3H2O = Sb(OH)3 + 5e- + 3H+ + Ni+2
+	log_k	-18.5225
+	delta_h	96.0019	kJ
+MnSb
+	MnSb + 3H2O = Mn+3 + Sb(OH)3 + 6e- + 3H+
+	log_k	-2.9099
+	delta_h	21.1083	kJ
+Mn2Sb
+	Mn2Sb + 3H2O = 2Mn+2 + Sb(OH)3 + 7e- + 3H+
+	log_k	61.0796
+	delta_h	-0	kJ
+USb2
+	USb2 + 8H2O = UO2+2 + 2Sb(OH)3 + 12e- + 10H+
+	log_k	29.5771
+	delta_h	-103.56	kJ
+U3Sb4
+	U3Sb4 + 12H2O = 3U+4 + 4Sb(OH)3 + 24e- + 12H+
+	log_k	152.383
+	delta_h	-986.04	kJ
+Mg2Sb3
+	Mg2Sb3 + 9H2O = 2Mg+2 + 3Sb(OH)3 + 9H+ + 13e-
+	log_k	74.6838
+	delta_h	-0	kJ
+Ca3Sb2
+	Ca3Sb2 + 6H2O = 3Ca+2 + 2Sb(OH)3 + 6H+ + 12e-
+	log_k	142.974
+	delta_h	-732.744	kJ
+NaSb
+	NaSb + 3H2O = Na+ + Sb(OH)3 + 3H+ + 4e-
+	log_k	23.1658
+	delta_h	-93.45	kJ
+Na3Sb
+	Na3Sb + 3H2O = 3Na+ + Sb(OH)3 + 3H+ + 6e-
+	log_k	94.4517
+	delta_h	-432.13	kJ
+SeO2
+	SeO2 + H2O = HSeO3- + H+
+	log_k	0.1246
+	delta_h	1.4016	kJ
+SeO3
+	SeO3 + H2O = SeO4-2 + 2H+
+	log_k	21.044
+	delta_h	-146.377	kJ
+Sb2O5
+	Sb2O5 + 7H2O = 2Sb(OH)6- + 2H+
+	log_k	-9.6674
+	delta_h	-0	kJ
+SbO2
+	SbO2 + 4H2O = Sb(OH)6- + e- + 2H+
+	log_k	-27.8241
+	delta_h	-0	kJ
+Sb2O4
+	Sb2O4 + 2H2O + 2H+ + 2e- = 2Sb(OH)3
+	log_k	3.4021
+	delta_h	-68.04	kJ
+Sb4O6(cubic)
+	Sb4O6 + 6H2O = 4Sb(OH)3
+	log_k	-18.2612
+	delta_h	61.1801	kJ
+Sb4O6(orth)
+	Sb4O6 + 6H2O = 4Sb(OH)3
+	log_k	-17.9012
+	delta_h	37.6801	kJ
+Sb(OH)3
+	Sb(OH)3 = Sb(OH)3
+	log_k	-7.1099
+	delta_h	30.1248	kJ
+Senarmontite
+	Sb2O3 + 3H2O = 2Sb(OH)3
+	log_k	-12.3654
+	delta_h	30.6478	kJ
+Valentinite
+	Sb2O3 + 3H2O = 2Sb(OH)3
+	log_k	-8.4806
+	delta_h	19.0163	kJ
+Chalcedony
+	SiO2 + 2H2O = H4SiO4
+	log_k	-3.55
+	delta_h	19.7	kJ
+Cristobalite
+	SiO2 + 2H2O = H4SiO4
+	log_k	-3.35
+	delta_h	20.006	kJ
+Quartz
+	SiO2 + 2H2O = H4SiO4
+	log_k	-4
+	delta_h	22.36	kJ
+SiO2(am-gel)
+	SiO2 + 2H2O = H4SiO4
+	log_k	-2.71
+	delta_h	14	kJ
+SiO2(am-ppt)
+	SiO2 + 2H2O = H4SiO4
+	log_k	-2.74
+	delta_h	15.15	kJ
+SnO
+	SnO + H2O = Sn(OH)2
+	log_k	-4.9141
+	delta_h	-0	kJ
+SnO2
+	SnO2 + 4H2O = Sn(OH)6-2 + 2H+
+	log_k	-28.9749
+	delta_h	-0	kJ
+Sn(OH)2
+	Sn(OH)2 = Sn(OH)2
+	log_k	-5.4309
+	delta_h	-0	kJ
+Sn(OH)4
+	Sn(OH)4 + 2H2O = Sn(OH)6-2 + 2H+
+	log_k	-22.2808
+	delta_h	-0	kJ
+H2Sn(OH)6
+	H2Sn(OH)6 = Sn(OH)6-2 + 2H+
+	log_k	-23.5281
+	delta_h	-0	kJ
+Massicot
+	PbO + 2H+ = Pb+2 + H2O
+	log_k	12.894
+	delta_h	-66.848	kJ
+Litharge
+	PbO + 2H+ = Pb+2 + H2O
+	log_k	12.694
+	delta_h	-65.501	kJ
+PbO:0.3H2O
+	PbO:0.33H2O + 2H+ = Pb+2 + 1.33H2O
+	log_k	12.98
+	delta_h	-0	kJ
+Plattnerite
+	PbO2 + 4H+ + 2e- = Pb+2 + 2H2O
+	log_k	49.6001
+	delta_h	-296.27	kJ
+Pb(OH)2
+	Pb(OH)2 + 2H+ = Pb+2 + 2H2O
+	log_k	8.15
+	delta_h	-58.5342	kJ
+Pb2O(OH)2
+	Pb2O(OH)2 + 4H+ = 2Pb+2 + 3H2O
+	log_k	26.188
+	delta_h	-0	kJ
+Al(OH)3(am)
+	Al(OH)3 + 3H+ = Al+3 + 3H2O
+	log_k	10.8
+	delta_h	-111	kJ
+Boehmite
+	AlOOH + 3H+ = Al+3 + 2H2O
+	log_k	8.578
+	delta_h	-117.696	kJ
+Diaspore
+	AlOOH + 3H+ = Al+3 + 2H2O
+	log_k	6.873
+	delta_h	-103.052	kJ
+Gibbsite
+	Al(OH)3 + 3H+ = Al+3 + 3H2O
+	log_k	8.291
+	delta_h	-95.3952	kJ
+Tl2O
+	Tl2O + 2H+ = 2Tl+ + H2O
+	log_k	27.0915
+	delta_h	-96.41	kJ
+TlOH
+	TlOH + H+ = Tl+ + H2O
+	log_k	12.9186
+	delta_h	-41.57	kJ
+Avicennite
+	Tl2O3 + 3H2O = 2Tl(OH)3
+	log_k	-13
+	delta_h	-0	kJ
+Tl(OH)3
+	Tl(OH)3 = Tl(OH)3
+	log_k	-5.441
+	delta_h	-0	kJ
+Zn(OH)2(am)
+	Zn(OH)2 + 2H+ = Zn+2 + 2H2O
+	log_k	12.474
+	delta_h	-80.62	kJ
+Zn(OH)2
+	Zn(OH)2 + 2H+ = Zn+2 + 2H2O
+	log_k	12.2
+	delta_h	-0	kJ
+Zn(OH)2(beta)
+	Zn(OH)2 + 2H+ = Zn+2 + 2H2O
+	log_k	11.754
+	delta_h	-83.14	kJ
+Zn(OH)2(gamma)
+	Zn(OH)2 + 2H+ = Zn+2 + 2H2O
+	log_k	11.734
+	delta_h	-0	kJ
+Zn(OH)2(epsilon)
+	Zn(OH)2 + 2H+ = Zn+2 + 2H2O
+	log_k	11.534
+	delta_h	-81.8	kJ
+ZnO(active)
+	ZnO + 2H+ = Zn+2 + H2O
+	log_k	11.1884
+	delta_h	-88.76	kJ
+Zincite
+	ZnO + 2H+ = Zn+2 + H2O
+	log_k	11.334
+	delta_h	-89.62	kJ
+Cd(OH)2(am)
+	Cd(OH)2 + 2H+ = Cd+2 + 2H2O
+	log_k	13.73
+	delta_h	-86.9017	kJ
+Cd(OH)2
+	Cd(OH)2 + 2H+ = Cd+2 + 2H2O
+	log_k	13.644
+	delta_h	-94.62	kJ
+Monteponite
+	CdO + 2H+ = Cd+2 + H2O
+	log_k	15.1034
+	delta_h	-103.4	kJ
+Hg2(OH)2
+	Hg2(OH)2 + 2H+ = Hg2+2 + 2H2O
+	log_k	5.2603
+	delta_h	-0	kJ
+Montroydite
+	HgO + H2O = Hg(OH)2
+	log_k	-3.64
+	delta_h	-38.9	kJ
+Hg(OH)2
+	Hg(OH)2 = Hg(OH)2
+	log_k	-3.4963
+	delta_h	-0	kJ
+Cuprite
+	Cu2O + 2H+ = 2Cu+ + H2O
+	log_k	-1.406
+	delta_h	-124.02	kJ
+Cu(OH)2
+	Cu(OH)2 + 2H+ = Cu+2 + 2H2O
+	log_k	8.674
+	delta_h	-56.42	kJ
+Tenorite
+	CuO + 2H+ = Cu+2 + H2O
+	log_k	7.644
+	delta_h	-64.867	kJ
+Ag2O
+	Ag2O + 2H+ = 2Ag+ + H2O
+	log_k	12.574
+	delta_h	-45.62	kJ
+Ni(OH)2
+	Ni(OH)2 + 2H+ = Ni+2 + 2H2O
+	log_k	12.794
+	delta_h	-95.96	kJ
+Bunsenite
+	NiO + 2H+ = Ni+2 + H2O
+	log_k	12.4456
+	delta_h	-100.13	kJ
+CoO
+	CoO + 2H+ = Co+2 + H2O
+	log_k	13.5864
+	delta_h	-106.295	kJ
+Co(OH)2
+	Co(OH)2 + 2H+ = Co+2 + 2H2O
+	log_k	13.094
+	delta_h	-0	kJ
+Co(OH)3
+	Co(OH)3 + 3H+ = Co+3 + 3H2O
+	log_k	-2.309
+	delta_h	-92.43	kJ
+#Wustite-0.11
+#	WUSTITE-0.11 + 2H+ = 0.947Fe+2 + H2O
+#	log_k	11.6879
+#	delta_h	-103.938	kJ
+Fe(OH)2
+	Fe(OH)2 + 2H+ = Fe+2 + 2H2O
+	log_k	13.564
+	delta_h	-0	kJ
+Ferrihydrite
+	Fe(OH)3 + 3H+ = Fe+3 + 3H2O
+	log_k	3.191
+	delta_h	-73.374	kJ
+Fe3(OH)8
+	Fe3(OH)8 + 8H+ = 2Fe+3 + Fe+2 + 8H2O
+	log_k	20.222
+	delta_h	-0	kJ
+Goethite
+	FeOOH + 3H+ = Fe+3 + 2H2O
+	log_k	0.491
+	delta_h	-60.5843	kJ
+Pyrolusite
+	MnO2 + 4H+ + 2e- = Mn+2 + 2H2O
+	log_k	41.38
+	delta_h	-272	kJ
+Birnessite
+	MnO2 + 4H+ + e- = Mn+3 + 2H2O
+	log_k	18.091
+	delta_h	-0	kJ
+Nsutite
+	MnO2 + 4H+ + e- = Mn+3 + 2H2O
+	log_k	17.504
+	delta_h	-0	kJ
+Pyrochroite
+	Mn(OH)2 + 2H+ = Mn+2 + 2H2O
+	log_k	15.194
+	delta_h	-97.0099	kJ
+Manganite
+	MnOOH + 3H+ + e- = Mn+2 + 2H2O
+	log_k	25.34
+	delta_h	-0	kJ
+Cr(OH)2
+	Cr(OH)2 + 2H+ = Cr+2 + 2H2O
+	log_k	10.8189
+	delta_h	-35.6058	kJ
+Cr(OH)3(am)
+	Cr(OH)3 + H+ = Cr(OH)2+ + H2O
+	log_k	-0.75
+	delta_h	-0	kJ
+Cr(OH)3
+	Cr(OH)3 + H+ = Cr(OH)2+ + H2O
+	log_k	1.3355
+	delta_h	-29.7692	kJ
+CrO3
+	CrO3 + H2O = CrO4-2 + 2H+
+	log_k	-3.2105
+	delta_h	-5.2091	kJ
+MoO3
+	MoO3 + H2O = MoO4-2 + 2H+
+	log_k	-8
+	delta_h	-0	kJ
+VO
+	VO + 2H+ = V+3 + H2O + e-
+	log_k	14.7563
+	delta_h	-113.041	kJ
+V(OH)3
+	V(OH)3 + 3H+ = V+3 + 3H2O
+	log_k	7.591
+	delta_h	-0	kJ
+VO(OH)2
+	VO(OH)2 + 2H+ = VO+2 + 2H2O
+	log_k	5.1506
+	delta_h	-0	kJ
+Uraninite
+	UO2 + 4H+ = U+4 + 2H2O
+	log_k	-4.6693
+	delta_h	-77.86	kJ
+UO2(am)
+	UO2 + 4H+ = U+4 + 2H2O
+	log_k	0.934
+	delta_h	-109.746	kJ
+UO3
+	UO3 + 2H+ = UO2+2 + H2O
+	log_k	7.7
+	delta_h	-81.0299	kJ
+Gummite
+	UO3 + 2H+ = UO2+2 + H2O
+	log_k	7.6718
+	delta_h	-81.0299	kJ
+UO2(OH)2(beta)
+	UO2(OH)2 + 2H+ = UO2+2 + 2H2O
+	log_k	5.6116
+	delta_h	-56.7599	kJ
+Schoepite
+	UO2(OH)2:H2O + 2H+ = UO2+2 + 3H2O
+	log_k	5.994
+	delta_h	-49.79	kJ
+Be(OH)2(am)
+	Be(OH)2 + 2H+ = Be+2 + 2H2O
+	log_k	7.194
+	delta_h	-0	kJ
+Be(OH)2(alpha)
+	Be(OH)2 + 2H+ = Be+2 + 2H2O
+	log_k	6.894
+	delta_h	-0	kJ
+Be(OH)2(beta)
+	Be(OH)2 + 2H+ = Be+2 + 2H2O
+	log_k	6.494
+	delta_h	-0	kJ
+Brucite
+	Mg(OH)2 + 2H+ = Mg+2 + 2H2O
+	log_k	16.844
+	delta_h	-113.996	kJ
+Periclase
+	MgO + 2H+ = Mg+2 + H2O
+	log_k	21.5841
+	delta_h	-151.23	kJ
+Mg(OH)2(active)
+	Mg(OH)2 + 2H+ = Mg+2 + 2H2O
+	log_k	18.794
+	delta_h	-0	kJ
+Lime
+	CaO + 2H+ = Ca+2 + H2O
+	log_k	32.6993
+	delta_h	-193.91	kJ
+Portlandite
+	Ca(OH)2 + 2H+ = Ca+2 + 2H2O
+	log_k	22.804
+	delta_h	-128.62	kJ
+Ba(OH)2:8H2O
+	Ba(OH)2:8H2O + 2H+ = Ba+2 + 10H2O
+	log_k	24.394
+	delta_h	-54.32	kJ
+Cu(SbO3)2
+	Cu(SbO3)2 + 6H+ + 4e- = 2Sb(OH)3 + Cu+2
+	log_k	45.2105
+	delta_h	-0	kJ
+Arsenolite
+	As2O3 + 3H2O = 2H3AsO3
+	log_k	-1.38
+	delta_h	59.9567	kJ
+Claudetite
+	As2O3 + 3H2O = 2H3AsO3
+	log_k	-1.5325
+	delta_h	55.6054	kJ
+As2O5
+	As2O5 + 3H2O = 2H3AsO4
+	log_k	6.7061
+	delta_h	-22.64	kJ
+Pb2O3
+	Pb2O3 + 6H+ + 2e- = 2Pb+2 + 3H2O
+	log_k	61.04
+	delta_h	-0	kJ
+Minium
+	Pb3O4 + 8H+ + 2e- = 3Pb+2 + 4H2O
+	log_k	73.5219
+	delta_h	-421.874	kJ
+Al2O3
+	Al2O3 + 6H+ = 2Al+3 + 3H2O
+	log_k	19.6524
+	delta_h	-258.59	kJ
+Co3O4
+	Co3O4 + 8H+ = Co+2 + 2Co+3 + 4H2O
+	log_k	-10.4956
+	delta_h	-107.5	kJ
+CoFe2O4
+	CoFe2O4 + 8H+ = Co+2 + 2Fe+3 + 4H2O
+	log_k	-3.5281
+	delta_h	-158.82	kJ
+Magnetite
+	Fe3O4 + 8H+ = 2Fe+3 + Fe+2 + 4H2O
+	log_k	3.4028
+	delta_h	-208.526	kJ
+Hercynite
+	FeAl2O4 + 8H+ = Fe+2 + 2Al+3 + 4H2O
+	log_k	22.893
+	delta_h	-313.92	kJ
+Hematite
+	Fe2O3 + 6H+ = 2Fe+3 + 3H2O
+	log_k	-1.418
+	delta_h	-128.987	kJ
+Maghemite
+	Fe2O3 + 6H+ = 2Fe+3 + 3H2O
+	log_k	6.386
+	delta_h	-0	kJ
+Lepidocrocite
+	FeOOH + 3H+ = Fe+3 + 2H2O
+	log_k	1.371
+	delta_h	-0	kJ
+Hausmannite
+	Mn3O4 + 8H+ + 2e- = 3Mn+2 + 4H2O
+	log_k	61.03
+	delta_h	-421	kJ
+Bixbyite
+	Mn2O3 + 6H+ = 2Mn+3 + 3H2O
+	log_k	-0.6445
+	delta_h	-124.49	kJ
+Cr2O3
+	Cr2O3 + H2O + 2H+ = 2Cr(OH)2+
+	log_k	-2.3576
+	delta_h	-50.731	kJ
+#V2O3
+#	V2O3 + 3H+ = V+3 + 1.5H2O
+#	log_k	4.9
+#	delta_h	-82.5085	kJ
+V3O5
+	V3O5 + 4H+ = 3VO+2 + 2H2O + 2e-
+	log_k	1.8361
+	delta_h	-98.46	kJ
+#V2O4
+#	V2O4 + 2H+ = VO+2 + H2O
+#	log_k	4.27
+#	delta_h	-58.8689	kJ
+V4O7
+	V4O7 + 6H+ = 4VO+2 + 3H2O + 2e-
+	log_k	7.1865
+	delta_h	-163.89	kJ
+V6O13
+	V6O13 + 2H+ = 6VO2+ + H2O + 4e-
+	log_k	-60.86
+	delta_h	271.5	kJ
+V2O5
+	V2O5 + 2H+ = 2VO2+ + H2O
+	log_k	-1.36
+	delta_h	34	kJ
+U4O9
+	U4O9 + 18H+ + 2e- = 4U+4 + 9H2O
+	log_k	-3.0198
+	delta_h	-426.87	kJ
+U3O8
+	U3O8 + 16H+ + 4e- = 3U+4 + 8H2O
+	log_k	21.0834
+	delta_h	-485.44	kJ
+Spinel
+	MgAl2O4 + 8H+ = Mg+2 + 2Al+3 + 4H2O
+	log_k	36.8476
+	delta_h	-388.012	kJ
+Magnesioferrite
+	Fe2MgO4 + 8H+ = Mg+2 + 2Fe+3 + 4H2O
+	log_k	16.8597
+	delta_h	-278.92	kJ
+Natron
+	Na2CO3:10H2O = 2Na+ + CO3-2 + 10H2O
+	log_k	-1.311
+	delta_h	65.8771	kJ
+Cuprousferrite
+	CuFeO2 + 4H+ = Cu+ + Fe+3 + 2H2O
+	log_k	-8.9171
+	delta_h	-15.89	kJ
+Cupricferrite
+	CuFe2O4 + 8H+ = Cu+2 + 2Fe+3 + 4H2O
+	log_k	5.9882
+	delta_h	-210.21	kJ
+FeCr2O4
+	FeCr2O4 + 4H+ = 2Cr(OH)2+ + Fe+2
+	log_k	7.2003
+	delta_h	-140.4	kJ
+MgCr2O4
+	MgCr2O4 + 4H+ = 2Cr(OH)2+ + Mg+2
+	log_k	16.2007
+	delta_h	-179.4	kJ
+SbF3
+	SbF3 + 3H2O = Sb(OH)3 + 3H+ + 3F-
+	log_k	-10.2251
+	delta_h	-6.7279	kJ
+PbF2
+	PbF2 = Pb+2 + 2F-
+	log_k	-7.44
+	delta_h	20	kJ
+ZnF2
+	ZnF2 = Zn+2 + 2F-
+	log_k	-0.5343
+	delta_h	-59.69	kJ
+CdF2
+	CdF2 = Cd+2 + 2F-
+	log_k	-1.2124
+	delta_h	-46.22	kJ
+Hg2F2
+	Hg2F2 = Hg2+2 + 2F-
+	log_k	-10.3623
+	delta_h	-18.486	kJ
+CuF
+	CuF = Cu+ + F-
+	log_k	-4.9056
+	delta_h	16.648	kJ
+CuF2
+	CuF2 = Cu+2 + 2F-
+	log_k	1.115
+	delta_h	-66.901	kJ
+CuF2:2H2O
+	CuF2:2H2O = Cu+2 + 2F- + 2H2O
+	log_k	-4.55
+	delta_h	-15.2716	kJ
+AgF:4H2O
+	AgF:4H2O = Ag+ + F- + 4H2O
+	log_k	1.0491
+	delta_h	15.4202	kJ
+CoF2
+	CoF2 = Co+2 + 2F-
+	log_k	-1.5969
+	delta_h	-57.368	kJ
+CoF3
+	CoF3 = Co+3 + 3F-
+	log_k	-1.4581
+	delta_h	-123.692	kJ
+CrF3
+	CrF3 + 2H2O = Cr(OH)2+ + 3F- + 2H+
+	log_k	-11.3367
+	delta_h	-23.3901	kJ
+VF4
+	VF4 + H2O = VO+2 + 4F- + 2H+
+	log_k	14.93
+	delta_h	-199.117	kJ
+UF4
+	UF4 = U+4 + 4F-
+	log_k	-29.5371
+	delta_h	-79.0776	kJ
+UF4:2.5H2O
+	UF4:2.5H2O = U+4 + 4F- + 2.5H2O
+	log_k	-32.7179
+	delta_h	24.325	kJ
+MgF2
+	MgF2 = Mg+2 + 2F-
+	log_k	-8.13
+	delta_h	-8	kJ
+Fluorite
+	CaF2 = Ca+2 + 2F-
+	log_k	-10.5
+	delta_h	8	kJ
+SrF2
+	SrF2 = Sr+2 + 2F-
+	log_k	-8.58
+	delta_h	4	kJ
+BaF2
+	BaF2 = Ba+2 + 2F-
+	log_k	-5.82
+	delta_h	4	kJ
+Cryolite
+	Na3AlF6 = 3Na+ + Al+3 + 6F-
+	log_k	-33.84
+	delta_h	38	kJ
+SbCl3
+	SbCl3 + 3H2O = Sb(OH)3 + 3Cl- + 3H+
+	log_k	0.5719
+	delta_h	-35.18	kJ
+SnCl2
+	SnCl2 + 2H2O = Sn(OH)2 + 2H+ + 2Cl-
+	log_k	-9.2752
+	delta_h	-0	kJ
+Cotunnite
+	PbCl2 = Pb+2 + 2Cl-
+	log_k	-4.78
+	delta_h	26.166	kJ
+Matlockite
+	PbClF = Pb+2 + Cl- + F-
+	log_k	-8.9733
+	delta_h	33.19	kJ
+Phosgenite
+	PbCl2:PbCO3 = 2Pb+2 + 2Cl- + CO3-2
+	log_k	-19.81
+	delta_h	-0	kJ
+Laurionite
+	PbOHCl + H+ = Pb+2 + Cl- + H2O
+	log_k	0.623
+	delta_h	-0	kJ
+Pb2(OH)3Cl
+	Pb2(OH)3Cl + 3H+ = 2Pb+2 + 3H2O + Cl-
+	log_k	8.793
+	delta_h	-0	kJ
+TlCl
+	TlCl = Tl+ + Cl-
+	log_k	-3.74
+	delta_h	41	kJ
+ZnCl2
+	ZnCl2 = Zn+2 + 2Cl-
+	log_k	7.05
+	delta_h	-72.5	kJ
+Zn2(OH)3Cl
+	Zn2(OH)3Cl + 3H+ = 2Zn+2 + 3H2O + Cl-
+	log_k	15.191
+	delta_h	-0	kJ
+Zn5(OH)8Cl2
+	Zn5(OH)8Cl2 + 8H+ = 5Zn+2 + 8H2O + 2Cl-
+	log_k	38.5
+	delta_h	-0	kJ
+CdCl2
+	CdCl2 = Cd+2 + 2Cl-
+	log_k	-0.6588
+	delta_h	-18.58	kJ
+CdCl2:1H2O
+	CdCl2:1H2O = Cd+2 + 2Cl- + H2O
+	log_k	-1.6932
+	delta_h	-7.47	kJ
+CdCl2:2.5H2O
+	CdCl2:2.5H2O = Cd+2 + 2Cl- + 2.5H2O
+	log_k	-1.913
+	delta_h	7.2849	kJ
+CdOHCl
+	CdOHCl + H+ = Cd+2 + H2O + Cl-
+	log_k	3.5373
+	delta_h	-30.93	kJ
+Calomel
+	Hg2Cl2 = Hg2+2 + 2Cl-
+	log_k	-17.91
+	delta_h	92	kJ
+HgCl2
+	HgCl2 + 2H2O = Hg(OH)2 + 2Cl- + 2H+
+	log_k	-21.2621
+	delta_h	107.82	kJ
+Nantokite
+	CuCl = Cu+ + Cl-
+	log_k	-6.73
+	delta_h	42.662	kJ
+Melanothallite
+	CuCl2 = Cu+2 + 2Cl-
+	log_k	6.2572
+	delta_h	-63.407	kJ
+Atacamite
+	Cu2(OH)3Cl + 3H+ = 2Cu+2 + 3H2O + Cl-
+	log_k	7.391
+	delta_h	-93.43	kJ
+Cerargyrite
+	AgCl = Ag+ + Cl-
+	log_k	-9.75
+	delta_h	65.2	kJ
+CoCl2
+	CoCl2 = Co+2 + 2Cl-
+	log_k	8.2672
+	delta_h	-79.815	kJ
+CoCl2:6H2O
+	CoCl2:6H2O = Co+2 + 2Cl- + 6H2O
+	log_k	2.5365
+	delta_h	8.0598	kJ
+(Co(NH3)6)Cl3
+	(Co(NH3)6)Cl3 + 6H+ = Co+3 + 6NH4+ + 3Cl-
+	log_k	20.0317
+	delta_h	-33.1	kJ
+(Co(NH3)5OH2)Cl3
+	(Co(NH3)5OH2)Cl3 + 5H+ = Co+3 + 5NH4+ + 3Cl- + H2O
+	log_k	11.7351
+	delta_h	-25.37	kJ
+(Co(NH3)5Cl)Cl2
+	(Co(NH3)5Cl)Cl2 + 5H+ = Co+3 + 5NH4+ + 3Cl-
+	log_k	4.5102
+	delta_h	-10.74	kJ
+Fe(OH)2.7Cl.3
+	Fe(OH)2.7Cl.3 + 2.7H+ = Fe+3 + 2.7H2O + 0.3Cl-
+	log_k	-3.04
+	delta_h	-0	kJ
+MnCl2:4H2O
+	MnCl2:4H2O = Mn+2 + 2Cl- + 4H2O
+	log_k	2.7151
+	delta_h	-10.83	kJ
+CrCl2
+	CrCl2 = Cr+2 + 2Cl-
+	log_k	14.0917
+	delta_h	-110.76	kJ
+CrCl3
+	CrCl3 + 2H2O = Cr(OH)2+ + 3Cl- + 2H+
+	log_k	15.1145
+	delta_h	-121.08	kJ
+VCl2
+	VCl2 = V+3 + 2Cl- + e-
+	log_k	18.8744
+	delta_h	-141.16	kJ
+VCl3
+	VCl3 = V+3 + 3Cl-
+	log_k	23.4326
+	delta_h	-179.54	kJ
+VOCl
+	VOCl + 2H+ = V+3 + Cl- + H2O
+	log_k	11.1524
+	delta_h	-104.91	kJ
+VOCl2
+	VOCl2 = VO+2 + 2Cl-
+	log_k	12.7603
+	delta_h	-117.76	kJ
+VO2Cl
+	VO2Cl = VO2+ + Cl-
+	log_k	2.8413
+	delta_h	-40.28	kJ
+Halite
+	NaCl = Na+ + Cl-
+	log_k	1.6025
+	delta_h	3.7	kJ
+SbBr3
+	SbBr3 + 3H2O = Sb(OH)3 + 3Br- + 3H+
+	log_k	0.9689
+	delta_h	-20.94	kJ
+SnBr2
+	SnBr2 + 2H2O = Sn(OH)2 + 2H+ + 2Br-
+	log_k	-9.5443
+	delta_h	-0	kJ
+SnBr4
+	SnBr4 + 6H2O = Sn(OH)6-2 + 6H+ + 4Br-
+	log_k	-28.8468
+	delta_h	-0	kJ
+PbBr2
+	PbBr2 = Pb+2 + 2Br-
+	log_k	-5.3
+	delta_h	35.499	kJ
+PbBrF
+	PbBrF = Pb+2 + Br- + F-
+	log_k	-8.49
+	delta_h	-0	kJ
+TlBr
+	TlBr = Tl+ + Br-
+	log_k	-5.44
+	delta_h	54	kJ
+ZnBr2:2H2O
+	ZnBr2:2H2O = Zn+2 + 2Br- + 2H2O
+	log_k	5.2005
+	delta_h	-30.67	kJ
+CdBr2:4H2O
+	CdBr2:4H2O = Cd+2 + 2Br- + 4H2O
+	log_k	-2.425
+	delta_h	30.5001	kJ
+Hg2Br2
+	Hg2Br2 = Hg2+2 + 2Br-
+	log_k	-22.25
+	delta_h	133	kJ
+HgBr2
+	HgBr2 + 2H2O = Hg(OH)2 + 2Br- + 2H+
+	log_k	-25.2734
+	delta_h	138.492	kJ
+CuBr
+	CuBr = Cu+ + Br-
+	log_k	-8.3
+	delta_h	54.86	kJ
+Cu2(OH)3Br
+	Cu2(OH)3Br + 3H+ = 2Cu+2 + 3H2O + Br-
+	log_k	7.9085
+	delta_h	-93.43	kJ
+Bromyrite
+	AgBr = Ag+ + Br-
+	log_k	-12.3
+	delta_h	84.5	kJ
+(Co(NH3)6)Br3
+	(Co(NH3)6)Br3 + 6H+ = Co+3 + 6NH4+ + 3Br-
+	log_k	18.3142
+	delta_h	-21.1899	kJ
+(Co(NH3)5Cl)Br2
+	(Co(NH3)5Cl)Br2 + 5H+ = Co+3 + 5NH4+ + Cl- + 2Br-
+	log_k	5.0295
+	delta_h	-6.4	kJ
+CrBr3
+	CrBr3 + 2H2O = Cr(OH)2+ + 3Br- + 2H+
+	log_k	19.9086
+	delta_h	-141.323	kJ
+AsI3
+	AsI3 + 3H2O = H3AsO3 + 3I- + 3H+
+	log_k	4.2307
+	delta_h	3.15	kJ
+SbI3
+	SbI3 + 3H2O = Sb(OH)3 + 3H+ + 3I-
+	log_k	-0.538
+	delta_h	13.5896	kJ
+PbI2
+	PbI2 = Pb+2 + 2I-
+	log_k	-8.1
+	delta_h	62	kJ
+TlI
+	TlI = Tl+ + I-
+	log_k	-7.23
+	delta_h	75	kJ
+ZnI2
+	ZnI2 = Zn+2 + 2I-
+	log_k	7.3055
+	delta_h	-58.92	kJ
+CdI2
+	CdI2 = Cd+2 + 2I-
+	log_k	-3.5389
+	delta_h	13.82	kJ
+Hg2I2
+	Hg2I2 = Hg2+2 + 2I-
+	log_k	-28.34
+	delta_h	163	kJ
+Coccinite
+	HgI2 + 2H2O = Hg(OH)2 + 2H+ + 2I-
+	log_k	-34.9525
+	delta_h	210.72	kJ
+HgI2:2NH3
+	HgI2:2NH3 + 2H2O = Hg(OH)2 + 2I- + 2NH4+
+	log_k	-16.2293
+	delta_h	132.18	kJ
+HgI2:6NH3
+	HgI2:6NH3 + 2H2O + 4H+ = Hg(OH)2 + 2I- + 6NH4+
+	log_k	33.7335
+	delta_h	-90.3599	kJ
+CuI
+	CuI = Cu+ + I-
+	log_k	-12
+	delta_h	82.69	kJ
+Iodyrite
+	AgI = Ag+ + I-
+	log_k	-16.08
+	delta_h	110	kJ
+(Co(NH3)6)I3
+	(Co(NH3)6)I3 + 6H+ = Co+3 + 6NH4+ + 3I-
+	log_k	16.5831
+	delta_h	-9.6999	kJ
+(Co(NH3)5Cl)I2
+	(Co(NH3)5Cl)I2 + 5H+ = Co+3 + 5NH4+ + Cl- + 2I-
+	log_k	5.5981
+	delta_h	0.66	kJ
+CrI3
+	CrI3 + 2H2O = Cr(OH)2+ + 3I- + 2H+
+	log_k	20.4767
+	delta_h	-134.419	kJ
+Cerrusite
+	PbCO3 = Pb+2 + CO3-2
+	log_k	-13.13
+	delta_h	24.79	kJ
+Pb2OCO3
+	Pb2OCO3 + 2H+ = 2Pb+2 + H2O + CO3-2
+	log_k	-0.5578
+	delta_h	-40.8199	kJ
+Pb3O2CO3
+	Pb3O2CO3 + 4H+ = 3Pb+2 + CO3-2 + 2H2O
+	log_k	11.02
+	delta_h	-110.583	kJ
+Hydrocerrusite
+	Pb3(OH)2(CO3)2 + 2H+ = 3Pb+2 + 2H2O + 2CO3-2
+	log_k	-18.7705
+	delta_h	-0	kJ
+Pb10(OH)6O(CO3)6
+	Pb10(OH)6O(CO3)6 + 8H+ = 10Pb+2 + 6CO3-2 + 7H2O
+	log_k	-8.76
+	delta_h	-0	kJ
+Tl2CO3
+	Tl2CO3 = 2Tl+ + CO3-2
+	log_k	-3.8367
+	delta_h	35.49	kJ
+Smithsonite
+	ZnCO3 = Zn+2 + CO3-2
+	log_k	-10
+	delta_h	-15.84	kJ
+ZnCO3:1H2O
+	ZnCO3:1H2O = Zn+2 + CO3-2 + H2O
+	log_k	-10.26
+	delta_h	-0	kJ
+Otavite
+	CdCO3 = Cd+2 + CO3-2
+	log_k	-12
+	delta_h	-0.55	kJ
+Hg2CO3
+	Hg2CO3 = Hg2+2 + CO3-2
+	log_k	-16.05
+	delta_h	45.14	kJ
+Hg3O2CO3
+	Hg3O2CO3 + 4H2O = 3Hg(OH)2 + 2H+ + CO3-2
+	log_k	-29.682
+	delta_h	-0	kJ
+CuCO3
+	CuCO3 = Cu+2 + CO3-2
+	log_k	-11.5
+	delta_h	-0	kJ
+Malachite
+	Cu2(OH)2CO3 + 2H+ = 2Cu+2 + 2H2O + CO3-2
+	log_k	-5.306
+	delta_h	76.38	kJ
+Azurite
+	Cu3(OH)2(CO3)2 + 2H+ = 3Cu+2 + 2H2O + 2CO3-2
+	log_k	-16.906
+	delta_h	-95.22	kJ
+Ag2CO3
+	Ag2CO3 = 2Ag+ + CO3-2
+	log_k	-11.09
+	delta_h	42.15	kJ
+NiCO3
+	NiCO3 = Ni+2 + CO3-2
+	log_k	-6.87
+	delta_h	-41.589	kJ
+CoCO3
+	CoCO3 = Co+2 + CO3-2
+	log_k	-9.98
+	delta_h	-12.7612	kJ
+Siderite
+	FeCO3 = Fe+2 + CO3-2
+	log_k	-10.24
+	delta_h	-16	kJ
+Rhodochrosite
+	MnCO3 = Mn+2 + CO3-2
+	log_k	-10.58
+	delta_h	-1.88	kJ
+Rutherfordine
+	UO2CO3 = UO2+2 + CO3-2
+	log_k	-14.5
+	delta_h	-3.03	kJ
+Artinite
+	MgCO3:Mg(OH)2:3H2O + 2H+ = 2Mg+2 + CO3-2 + 5H2O
+	log_k	9.6
+	delta_h	-120.257	kJ
+Hydromagnesite
+	Mg5(CO3)4(OH)2:4H2O + 2H+ = 5Mg+2 + 4CO3-2 + 6H2O
+	log_k	-8.766
+	delta_h	-218.447	kJ
+Magnesite
+	MgCO3 = Mg+2 + CO3-2
+	log_k	-7.46
+	delta_h	20	kJ
+Nesquehonite
+	MgCO3:3H2O = Mg+2 + CO3-2 + 3H2O
+	log_k	-4.67
+	delta_h	-24.2212	kJ
+Aragonite
+	CaCO3 = Ca+2 + CO3-2
+	log_k	-8.3
+	delta_h	-12	kJ
+Calcite
+	CaCO3 = Ca+2 + CO3-2
+	log_k	-8.48
+	delta_h	-8	kJ
+Dolomite(ordered)
+	CaMg(CO3)2 = Ca+2 + Mg+2 + 2CO3-2
+	log_k	-17.09
+	delta_h	-39.5	kJ
+Dolomite(disordered)
+	CaMg(CO3)2 = Ca+2 + Mg+2 + 2CO3-2
+	log_k	-16.54
+	delta_h	-46.4	kJ
+Huntite
+	CaMg3(CO3)4 = 3Mg+2 + Ca+2 + 4CO3-2
+	log_k	-29.968
+	delta_h	-107.78	kJ
+Strontianite
+	SrCO3 = Sr+2 + CO3-2
+	log_k	-9.27
+	delta_h	-0	kJ
+Witherite
+	BaCO3 = Ba+2 + CO3-2
+	log_k	-8.57
+	delta_h	4	kJ
+Thermonatrite
+	Na2CO3:H2O = 2Na+ + CO3-2 + H2O
+	log_k	0.637
+	delta_h	-10.4799	kJ
+TlNO3
+	TlNO3 = Tl+ + NO3-
+	log_k	-1.6127
+	delta_h	42.44	kJ
+Zn(NO3)2:6H2O
+	Zn(NO3)2:6H2O = Zn+2 + 2NO3- + 6H2O
+	log_k	3.3153
+	delta_h	24.5698	kJ
+Cu2(OH)3NO3
+	Cu2(OH)3NO3 + 3H+ = 2Cu+2 + 3H2O + NO3-
+	log_k	9.251
+	delta_h	-72.5924	kJ
+(Co(NH3)6)(NO3)3
+	(Co(NH3)6)(NO3)3 + 6H+ = Co+3 + 6NH4+ + 3NO3-
+	log_k	17.9343
+	delta_h	1.59	kJ
+(Co(NH3)5Cl)(NO3)2
+	(Co(NH3)5Cl)(NO3)2 + 5H+ = Co+3 + 5NH4+ + Cl- + 2NO3-
+	log_k	6.2887
+	delta_h	6.4199	kJ
+UO2(NO3)2
+	UO2(NO3)2 = UO2+2 + 2NO3-
+	log_k	12.1476
+	delta_h	-83.3999	kJ
+UO2(NO3)2:2H2O
+	UO2(NO3)2:2H2O = UO2+2 + 2NO3- + 2H2O
+	log_k	4.851
+	delta_h	-25.355	kJ
+UO2(NO3)2:3H2O
+	UO2(NO3)2:3H2O = UO2+2 + 2NO3- + 3H2O
+	log_k	3.39
+	delta_h	-9.1599	kJ
+UO2(NO3)2:6H2O
+	UO2(NO3)2:6H2O = UO2+2 + 2NO3- + 6H2O
+	log_k	2.0464
+	delta_h	20.8201	kJ
+Pb(BO2)2
+	Pb(BO2)2 + 2H2O + 2H+ = Pb+2 + 2H3BO3
+	log_k	6.5192
+	delta_h	-15.6119	kJ
+Zn(BO2)2
+	Zn(BO2)2 + 2H2O + 2H+ = Zn+2 + 2H3BO3
+	log_k	8.29
+	delta_h	-0	kJ
+Cd(BO2)2
+	Cd(BO2)2 + 2H2O + 2H+ = Cd+2 + 2H3BO3
+	log_k	9.84
+	delta_h	-0	kJ
+Co(BO2)2
+	Co(BO2)2 + 2H2O + 2H+ = Co+2 + 2H3BO3
+	log_k	27.0703
+	delta_h	-0	kJ
+SnSO4
+	SnSO4 + 2H2O = Sn(OH)2 + 2H+ + SO4-2
+	log_k	-56.9747
+	delta_h	-0	kJ
+Sn(SO4)2
+	Sn(SO4)2 + 6H2O = Sn(OH)6-2 + 6H+ + 2SO4-2
+	log_k	-15.2123
+	delta_h	-0	kJ
+Larnakite
+	PbO:PbSO4 + 2H+ = 2Pb+2 + SO4-2 + H2O
+	log_k	-0.4344
+	delta_h	-21.83	kJ
+Pb3O2SO4
+	Pb3O2SO4 + 4H+ = 3Pb+2 + SO4-2 + 2H2O
+	log_k	10.6864
+	delta_h	-79.14	kJ
+Pb4O3SO4
+	Pb4O3SO4 + 6H+ = 4Pb+2 + SO4-2 + 3H2O
+	log_k	21.8772
+	delta_h	-136.45	kJ
+Anglesite
+	PbSO4 = Pb+2 + SO4-2
+	log_k	-7.79
+	delta_h	12	kJ
+Pb4(OH)6SO4
+	Pb4(OH)6SO4 + 6H+ = 4Pb+2 + SO4-2 + 6H2O
+	log_k	21.1
+	delta_h	-0	kJ
+AlOHSO4
+	AlOHSO4 + H+ = Al+3 + SO4-2 + H2O
+	log_k	-3.23
+	delta_h	-0	kJ
+Al4(OH)10SO4
+	Al4(OH)10SO4 + 10H+ = 4Al+3 + SO4-2 + 10H2O
+	log_k	22.7
+	delta_h	-0	kJ
+Tl2SO4
+	Tl2SO4 = 2Tl+ + SO4-2
+	log_k	-3.7868
+	delta_h	33.1799	kJ
+Zn2(OH)2SO4
+	Zn2(OH)2SO4 + 2H+ = 2Zn+2 + 2H2O + SO4-2
+	log_k	7.5
+	delta_h	-0	kJ
+Zn4(OH)6SO4
+	Zn4(OH)6SO4 + 6H+ = 4Zn+2 + 6H2O + SO4-2
+	log_k	28.4
+	delta_h	-0	kJ
+Zn3O(SO4)2
+	Zn3O(SO4)2 + 2H+ = 3Zn+2 + 2SO4-2 + H2O
+	log_k	18.9135
+	delta_h	-258.08	kJ
+Zincosite
+	ZnSO4 = Zn+2 + SO4-2
+	log_k	3.9297
+	delta_h	-82.586	kJ
+ZnSO4:1H2O
+	ZnSO4:1H2O = Zn+2 + SO4-2 + H2O
+	log_k	-0.638
+	delta_h	-44.0699	kJ
+Bianchite
+	ZnSO4:6H2O = Zn+2 + SO4-2 + 6H2O
+	log_k	-1.765
+	delta_h	-0.6694	kJ
+Goslarite
+	ZnSO4:7H2O = Zn+2 + SO4-2 + 7H2O
+	log_k	-2.0112
+	delta_h	14.21	kJ
+Cd3(OH)4SO4
+	Cd3(OH)4SO4 + 4H+ = 3Cd+2 + 4H2O + SO4-2
+	log_k	22.56
+	delta_h	-0	kJ
+Cd3(OH)2(SO4)2
+	Cd3(OH)2(SO4)2 + 2H+ = 3Cd+2 + 2H2O + 2SO4-2
+	log_k	6.71
+	delta_h	-0	kJ
+Cd4(OH)6SO4
+	Cd4(OH)6SO4 + 6H+ = 4Cd+2 + 6H2O + SO4-2
+	log_k	28.4
+	delta_h	-0	kJ
+CdSO4
+	CdSO4 = Cd+2 + SO4-2
+	log_k	-0.1722
+	delta_h	-51.98	kJ
+CdSO4:1H2O
+	CdSO4:1H2O = Cd+2 + SO4-2 + H2O
+	log_k	-1.7261
+	delta_h	-31.5399	kJ
+CdSO4:2.67H2O
+	CdSO4:2.67H2O = Cd+2 + SO4-2 + 2.67H2O
+	log_k	-1.873
+	delta_h	-17.9912	kJ
+Hg2SO4
+	Hg2SO4 = Hg2+2 + SO4-2
+	log_k	-6.13
+	delta_h	5.4	kJ
+HgSO4
+	HgSO4 + 2H2O = Hg(OH)2 + SO4-2 + 2H+
+	log_k	-9.4189
+	delta_h	14.6858	kJ
+Cu2SO4
+	Cu2SO4 = 2Cu+ + SO4-2
+	log_k	-1.95
+	delta_h	-19.079	kJ
+Antlerite
+	Cu3(OH)4SO4 + 4H+ = 3Cu+2 + 4H2O + SO4-2
+	log_k	8.788
+	delta_h	-0	kJ
+Brochantite
+	Cu4(OH)6SO4 + 6H+ = 4Cu+2 + 6H2O + SO4-2
+	log_k	15.222
+	delta_h	-202.86	kJ
+Langite
+	Cu4(OH)6SO4:H2O + 6H+ = 4Cu+2 + 7H2O + SO4-2
+	log_k	17.4886
+	delta_h	-165.55	kJ
+CuOCuSO4
+	CuOCuSO4 + 2H+ = 2Cu+2 + H2O + SO4-2
+	log_k	10.3032
+	delta_h	-137.777	kJ
+CuSO4
+	CuSO4 = Cu+2 + SO4-2
+	log_k	2.9395
+	delta_h	-73.04	kJ
+Chalcanthite
+	CuSO4:5H2O = Cu+2 + SO4-2 + 5H2O
+	log_k	-2.64
+	delta_h	6.025	kJ
+Ag2SO4
+	Ag2SO4 = 2Ag+ + SO4-2
+	log_k	-4.82
+	delta_h	17	kJ
+Ni4(OH)6SO4
+	Ni4(OH)6SO4 + 6H+ = 4Ni+2 + SO4-2 + 6H2O
+	log_k	32
+	delta_h	-0	kJ
+Retgersite
+	NiSO4:6H2O = Ni+2 + SO4-2 + 6H2O
+	log_k	-2.04
+	delta_h	4.6024	kJ
+Morenosite
+	NiSO4:7H2O = Ni+2 + SO4-2 + 7H2O
+	log_k	-2.1449
+	delta_h	12.1802	kJ
+CoSO4
+	CoSO4 = Co+2 + SO4-2
+	log_k	2.8024
+	delta_h	-79.277	kJ
+CoSO4:6H2O
+	CoSO4:6H2O = Co+2 + SO4-2 + 6H2O
+	log_k	-2.4726
+	delta_h	1.0801	kJ
+Melanterite
+	FeSO4:7H2O = Fe+2 + SO4-2 + 7H2O
+	log_k	-2.209
+	delta_h	20.5	kJ
+Fe2(SO4)3
+	Fe2(SO4)3 = 2Fe+3 + 3SO4-2
+	log_k	-3.7343
+	delta_h	-242.028	kJ
+H-Jarosite
+	(H3O)Fe3(SO4)2(OH)6 + 5H+ = 3Fe+3 + 2SO4-2 + 7H2O
+	log_k	-12.1
+	delta_h	-230.748	kJ
+Na-Jarosite
+	NaFe3(SO4)2(OH)6 + 6H+ = Na+ + 3Fe+3 + 2SO4-2 + 6H2O
+	log_k	-11.2
+	delta_h	-151.377	kJ
+K-Jarosite
+	KFe3(SO4)2(OH)6 + 6H+ = K+ + 3Fe+3 + 2SO4-2 + 6H2O
+	log_k	-14.8
+	delta_h	-130.875	kJ
+MnSO4
+	MnSO4 = Mn+2 + SO4-2
+	log_k	2.5831
+	delta_h	-64.8401	kJ
+Mn2(SO4)3
+	Mn2(SO4)3 = 2Mn+3 + 3SO4-2
+	log_k	-5.711
+	delta_h	-163.427	kJ
+VOSO4
+	VOSO4 = VO+2 + SO4-2
+	log_k	3.6097
+	delta_h	-86.7401	kJ
+Epsomite
+	MgSO4:7H2O = Mg+2 + SO4-2 + 7H2O
+	log_k	-2.1265
+	delta_h	11.5601	kJ
+Anhydrite
+	CaSO4 = Ca+2 + SO4-2
+	log_k	-4.36
+	delta_h	-7.2	kJ
+Gypsum
+	CaSO4:2H2O = Ca+2 + SO4-2 + 2H2O
+	log_k	-4.61
+	delta_h	1	kJ
+Celestite
+	SrSO4 = Sr+2 + SO4-2
+	log_k	-6.62
+	delta_h	2	kJ
+Barite
+	BaSO4 = Ba+2 + SO4-2
+	log_k	-9.98
+	delta_h	23	kJ
+Mirabilite
+	Na2SO4:10H2O = 2Na+ + SO4-2 + 10H2O
+	log_k	-1.114
+	delta_h	79.4416	kJ
+Thenardite
+	Na2SO4 = 2Na+ + SO4-2
+	log_k	0.3217
+	delta_h	-9.121	kJ
+K-Alum
+	KAl(SO4)2:12H2O = K+ + Al+3 + 2SO4-2 + 12H2O
+	log_k	-5.17
+	delta_h	30.2085	kJ
+Alunite
+	KAl3(SO4)2(OH)6 + 6H+ = K+ + 3Al+3 + 2SO4-2 + 6H2O
+	log_k	-1.4
+	delta_h	-210	kJ
+(NH4)2CrO4
+	(NH4)2CrO4 = CrO4-2 + 2NH4+
+	log_k	0.4046
+	delta_h	9.163	kJ
+PbCrO4
+	PbCrO4 = Pb+2 + CrO4-2
+	log_k	-12.6
+	delta_h	44.18	kJ
+Tl2CrO4
+	Tl2CrO4 = 2Tl+ + CrO4-2
+	log_k	-12.01
+	delta_h	74.27	kJ
+Hg2CrO4
+	Hg2CrO4 = Hg2+2 + CrO4-2
+	log_k	-8.7
+	delta_h	-0	kJ
+CuCrO4
+	CuCrO4 = Cu+2 + CrO4-2
+	log_k	-5.44
+	delta_h	-0	kJ
+Ag2CrO4
+	Ag2CrO4 = 2Ag+ + CrO4-2
+	log_k	-11.59
+	delta_h	62	kJ
+MgCrO4
+	MgCrO4 = CrO4-2 + Mg+2
+	log_k	5.3801
+	delta_h	-88.9518	kJ
+CaCrO4
+	CaCrO4 = Ca+2 + CrO4-2
+	log_k	-2.2657
+	delta_h	-26.945	kJ
+SrCrO4
+	SrCrO4 = Sr+2 + CrO4-2
+	log_k	-4.65
+	delta_h	-10.1253	kJ
+BaCrO4
+	BaCrO4 = Ba+2 + CrO4-2
+	log_k	-9.67
+	delta_h	33	kJ
+Li2CrO4
+	Li2CrO4 = CrO4-2 + 2Li+
+	log_k	4.8568
+	delta_h	-45.2792	kJ
+Na2CrO4
+	Na2CrO4 = CrO4-2 + 2Na+
+	log_k	2.9302
+	delta_h	-19.6301	kJ
+Na2Cr2O7
+	Na2Cr2O7 + H2O = 2CrO4-2 + 2Na+ + 2H+
+	log_k	-9.8953
+	delta_h	22.1961	kJ
+K2CrO4
+	K2CrO4 = CrO4-2 + 2K+
+	log_k	-0.5134
+	delta_h	18.2699	kJ
+K2Cr2O7
+	K2Cr2O7 + H2O = 2CrO4-2 + 2K+ + 2H+
+	log_k	-17.2424
+	delta_h	80.7499	kJ
+Hg2SeO3
+	Hg2SeO3 + H+ = Hg2+2 + HSeO3-
+	log_k	-4.657
+	delta_h	-0	kJ
+HgSeO3
+	HgSeO3 + 2H2O = Hg(OH)2 + H+ + HSeO3-
+	log_k	-12.43
+	delta_h	-0	kJ
+Ag2SeO3
+	Ag2SeO3 + H+ = 2Ag+ + HSeO3-
+	log_k	-7.15
+	delta_h	39.68	kJ
+CuSeO3:2H2O
+	CuSeO3:2H2O + H+ = Cu+2 + HSeO3- + 2H2O
+	log_k	0.5116
+	delta_h	-36.861	kJ
+NiSeO3:2H2O
+	NiSeO3:2H2O + H+ = HSeO3- + Ni+2 + 2H2O
+	log_k	2.8147
+	delta_h	-31.0034	kJ
+CoSeO3
+	CoSeO3 + H+ = Co+2 + HSeO3-
+	log_k	1.32
+	delta_h	-0	kJ
+Fe2(SeO3)3:2H2O
+	Fe2(SeO3)3:2H2O + 3H+ = 3HSeO3- + 2Fe+3 + 2H2O
+	log_k	-20.6262
+	delta_h	-0	kJ
+Fe2(OH)4SeO3
+	Fe2(OH)4SeO3 + 5H+ = HSeO3- + 2Fe+3 + 4H2O
+	log_k	1.5539
+	delta_h	-0	kJ
+MnSeO3
+	MnSeO3 + H+ = Mn+2 + HSeO3-
+	log_k	1.13
+	delta_h	-0	kJ
+MnSeO3:2H2O
+	MnSeO3:2H2O + H+ = HSeO3- + Mn+2 + 2H2O
+	log_k	0.9822
+	delta_h	8.4935	kJ
+MgSeO3:6H2O
+	MgSeO3:6H2O + H+ = Mg+2 + HSeO3- + 6H2O
+	log_k	3.0554
+	delta_h	5.23	kJ
+CaSeO3:2H2O
+	CaSeO3:2H2O + H+ = HSeO3- + Ca+2 + 2H2O
+	log_k	2.8139
+	delta_h	-19.4556	kJ
+SrSeO3
+	SrSeO3 + H+ = Sr+2 + HSeO3-
+	log_k	2.3
+	delta_h	-0	kJ
+BaSeO3
+	BaSeO3 + H+ = Ba+2 + HSeO3-
+	log_k	1.83
+	delta_h	11.98	kJ
+Na2SeO3:5H2O
+	Na2SeO3:5H2O + H+ = 2Na+ + HSeO3- + 5H2O
+	log_k	10.3
+	delta_h	-0	kJ
+PbSeO4
+	PbSeO4 = Pb+2 + SeO4-2
+	log_k	-6.84
+	delta_h	15	kJ
+Tl2SeO4
+	Tl2SeO4 = 2Tl+ + SeO4-2
+	log_k	-4.1
+	delta_h	43	kJ
+ZnSeO4:6H2O
+	ZnSeO4:6H2O = Zn+2 + SeO4-2 + 6H2O
+	log_k	-1.52
+	delta_h	-0	kJ
+CdSeO4:2H2O
+	CdSeO4:2H2O = Cd+2 + SeO4-2 + 2H2O
+	log_k	-1.85
+	delta_h	-0	kJ
+Ag2SeO4
+	Ag2SeO4 = 2Ag+ + SeO4-2
+	log_k	-8.91
+	delta_h	-43.5	kJ
+CuSeO4:5H2O
+	CuSeO4:5H2O = Cu+2 + SeO4-2 + 5H2O
+	log_k	-2.44
+	delta_h	-0	kJ
+NiSeO4:6H2O
+	NiSeO4:6H2O = Ni+2 + SeO4-2 + 6H2O
+	log_k	-1.52
+	delta_h	-0	kJ
+CoSeO4:6H2O
+	CoSeO4:6H2O = Co+2 + SeO4-2 + 6H2O
+	log_k	-1.53
+	delta_h	-0	kJ
+MnSeO4:5H2O
+	MnSeO4:5H2O = Mn+2 + SeO4-2 + 5H2O
+	log_k	-2.05
+	delta_h	-0	kJ
+UO2SeO4:4H2O
+	UO2SeO4:4H2O = UO2+2 + SeO4-2 + 4H2O
+	log_k	-2.25
+	delta_h	-0	kJ
+MgSeO4:6H2O
+	MgSeO4:6H2O = Mg+2 + SeO4-2 + 6H2O
+	log_k	-1.2
+	delta_h	-0	kJ
+CaSeO4:2H2O
+	CaSeO4:2H2O = Ca+2 + SeO4-2 + 2H2O
+	log_k	-3.02
+	delta_h	-8.3	kJ
+SrSeO4
+	SrSeO4 = Sr+2 + SeO4-2
+	log_k	-4.4
+	delta_h	0.4	kJ
+BaSeO4
+	BaSeO4 = Ba+2 + SeO4-2
+	log_k	-7.46
+	delta_h	22	kJ
+BeSeO4:4H2O
+	BeSeO4:4H2O = Be+2 + SeO4-2 + 4H2O
+	log_k	-2.94
+	delta_h	-0	kJ
+Na2SeO4
+	Na2SeO4 = 2Na+ + SeO4-2
+	log_k	1.28
+	delta_h	-0	kJ
+K2SeO4
+	K2SeO4 = 2K+ + SeO4-2
+	log_k	-0.73
+	delta_h	-0	kJ
+(NH4)2SeO4
+	(NH4)2SeO4 = 2NH4+ + SeO4-2
+	log_k	0.45
+	delta_h	-0	kJ
+H2MoO4
+	H2MoO4 = MoO4-2 + 2H+
+	log_k	-12.8765
+	delta_h	49	kJ
+PbMoO4
+	PbMoO4 = Pb+2 + MoO4-2
+	log_k	-15.62
+	delta_h	53.93	kJ
+Al2(MoO4)3
+	Al2(MoO4)3 = 3MoO4-2 + 2Al+3
+	log_k	2.3675
+	delta_h	-260.8	kJ
+Tl2MoO4
+	Tl2MoO4 = MoO4-2 + 2Tl+
+	log_k	-7.9887
+	delta_h	-0	kJ
+ZnMoO4
+	ZnMoO4 = MoO4-2 + Zn+2
+	log_k	-10.1254
+	delta_h	-10.6901	kJ
+CdMoO4
+	CdMoO4 = MoO4-2 + Cd+2
+	log_k	-14.1497
+	delta_h	19.48	kJ
+CuMoO4
+	CuMoO4 = MoO4-2 + Cu+2
+	log_k	-13.0762
+	delta_h	12.2	kJ
+Ag2MoO4
+	Ag2MoO4 = 2Ag+ + MoO4-2
+	log_k	-11.55
+	delta_h	52.7	kJ
+NiMoO4
+	NiMoO4 = MoO4-2 + Ni+2
+	log_k	-11.1421
+	delta_h	1.3	kJ
+CoMoO4
+	CoMoO4 = MoO4-2 + Co+2
+	log_k	-7.7609
+	delta_h	-23.3999	kJ
+FeMoO4
+	FeMoO4 = MoO4-2 + Fe+2
+	log_k	-10.091
+	delta_h	-11.1	kJ
+BeMoO4
+	BeMoO4 = MoO4-2 + Be+2
+	log_k	-1.7817
+	delta_h	-56.4	kJ
+MgMoO4
+	MgMoO4 = Mg+2 + MoO4-2
+	log_k	-1.85
+	delta_h	-0	kJ
+CaMoO4
+	CaMoO4 = Ca+2 + MoO4-2
+	log_k	-7.95
+	delta_h	-2	kJ
+BaMoO4
+	BaMoO4 = MoO4-2 + Ba+2
+	log_k	-6.9603
+	delta_h	10.96	kJ
+Li2MoO4
+	Li2MoO4 = MoO4-2 + 2Li+
+	log_k	2.4416
+	delta_h	-33.9399	kJ
+Na2MoO4
+	Na2MoO4 = MoO4-2 + 2Na+
+	log_k	1.4901
+	delta_h	-9.98	kJ
+Na2MoO4:2H2O
+	Na2MoO4:2H2O = MoO4-2 + 2Na+ + 2H2O
+	log_k	1.224
+	delta_h	-0	kJ
+Na2Mo2O7
+	Na2Mo2O7 + H2O = 2MoO4-2 + 2Na+ + 2H+
+	log_k	-16.5966
+	delta_h	56.2502	kJ
+K2MoO4
+	K2MoO4 = MoO4-2 + 2K+
+	log_k	3.2619
+	delta_h	-3.38	kJ
+PbHPO4
+	PbHPO4 = Pb+2 + H+ + PO4-3
+	log_k	-23.805
+	delta_h	-0	kJ
+Pb3(PO4)2
+	Pb3(PO4)2 = 3Pb+2 + 2PO4-3
+	log_k	-43.53
+	delta_h	-0	kJ
+Pyromorphite
+	Pb5(PO4)3Cl = 5Pb+2 + 3PO4-3 + Cl-
+	log_k	-84.43
+	delta_h	-0	kJ
+Hydroxylpyromorphite
+	Pb5(PO4)3OH + H+ = 5Pb+2 + 3PO4-3 + H2O
+	log_k	-62.79
+	delta_h	-0	kJ
+Plumbgummite
+	PbAl3(PO4)2(OH)5:H2O + 5H+ = Pb+2 + 3Al+3 + 2PO4-3 + 6H2O
+	log_k	-32.79
+	delta_h	-0	kJ
+Hinsdalite
+	PbAl3PO4SO4(OH)6 + 6H+ = Pb+2 + 3Al+3 + PO4-3 + SO4-2 + 6H2O
+	log_k	-2.5
+	delta_h	-0	kJ
+Tsumebite
+	Pb2CuPO4(OH)3:3H2O + 3H+ = 2Pb+2 + Cu+2 + PO4-3 + 6H2O
+	log_k	-9.79
+	delta_h	-0	kJ
+Zn3(PO4)2:4H2O
+	Zn3(PO4)2:4H2O = 3Zn+2 + 2PO4-3 + 4H2O
+	log_k	-35.42
+	delta_h	-0	kJ
+Cd3(PO4)2
+	Cd3(PO4)2 = 3Cd+2 + 2PO4-3
+	log_k	-32.6
+	delta_h	-0	kJ
+Hg2HPO4
+	Hg2HPO4 = Hg2+2 + H+ + PO4-3
+	log_k	-24.775
+	delta_h	-0	kJ
+Cu3(PO4)2
+	Cu3(PO4)2 = 3Cu+2 + 2PO4-3
+	log_k	-36.85
+	delta_h	-0	kJ
+Cu3(PO4)2:3H2O
+	Cu3(PO4)2:3H2O = 3Cu+2 + 2PO4-3 + 3H2O
+	log_k	-35.12
+	delta_h	-0	kJ
+Ag3PO4
+	Ag3PO4 = 3Ag+ + PO4-3
+	log_k	-17.59
+	delta_h	-0	kJ
+Ni3(PO4)2
+	Ni3(PO4)2 = 3Ni+2 + 2PO4-3
+	log_k	-31.3
+	delta_h	-0	kJ
+CoHPO4
+	CoHPO4 = Co+2 + PO4-3 + H+
+	log_k	-19.0607
+	delta_h	-0	kJ
+Co3(PO4)2
+	Co3(PO4)2 = 3Co+2 + 2PO4-3
+	log_k	-34.6877
+	delta_h	-0	kJ
+Vivianite
+	Fe3(PO4)2:8H2O = 3Fe+2 + 2PO4-3 + 8H2O
+	log_k	-36
+	delta_h	-0	kJ
+Strengite
+	FePO4:2H2O = Fe+3 + PO4-3 + 2H2O
+	log_k	-26.4
+	delta_h	-9.3601	kJ
+Mn3(PO4)2
+	Mn3(PO4)2 = 3Mn+2 + 2PO4-3
+	log_k	-23.827
+	delta_h	8.8701	kJ
+MnHPO4
+	MnHPO4 = Mn+2 + PO4-3 + H+
+	log_k	-25.4
+	delta_h	-0	kJ
+(VO)3(PO4)2
+	(VO)3(PO4)2 = 3VO+2 + 2PO4-3
+	log_k	-25.1
+	delta_h	-0	kJ
+Mg3(PO4)2
+	Mg3(PO4)2 = 3Mg+2 + 2PO4-3
+	log_k	-23.28
+	delta_h	-0	kJ
+MgHPO4:3H2O
+	MgHPO4:3H2O = Mg+2 + H+ + PO4-3 + 3H2O
+	log_k	-18.175
+	delta_h	-0	kJ
+FCO3Apatite
+	Ca9.316Na0.36Mg0.144(PO4)4.8(CO3)1.2F2.48 = 9.316Ca+2 + 0.36Na+ + 0.144Mg+2 + 4.8PO4-3 + 1.2CO3-2 + 2.48F-
+	log_k	-114.4
+	delta_h	164.808	kJ
+Hydroxylapatite
+	Ca5(PO4)3OH + H+ = 5Ca+2 + 3PO4-3 + H2O
+	log_k	-44.333
+	delta_h	-0	kJ
+CaHPO4:2H2O
+	CaHPO4:2H2O = Ca+2 + H+ + PO4-3 + 2H2O
+	log_k	-18.995
+	delta_h	23	kJ
+CaHPO4
+	CaHPO4 = Ca+2 + H+ + PO4-3
+	log_k	-19.275
+	delta_h	31	kJ
+Ca3(PO4)2(beta)
+	Ca3(PO4)2 = 3Ca+2 + 2PO4-3
+	log_k	-28.92
+	delta_h	54	kJ
+Ca4H(PO4)3:3H2O
+	Ca4H(PO4)3:3H2O = 4Ca+2 + H+ + 3PO4-3 + 3H2O
+	log_k	-47.08
+	delta_h	-0	kJ
+SrHPO4
+	SrHPO4 = Sr+2 + H+ + PO4-3
+	log_k	-19.295
+	delta_h	-0	kJ
+BaHPO4
+	BaHPO4 = Ba+2 + H+ + PO4-3
+	log_k	-19.775
+	delta_h	-0	kJ
+U(HPO4)2:4H2O
+	U(HPO4)2:4H2O = U+4 + 2PO4-3 + 2H+ + 4H2O
+	log_k	-51.584
+	delta_h	16.0666	kJ
+(UO2)3(PO4)2
+	(UO2)3(PO4)2 = 3UO2+2 + 2PO4-3
+	log_k	-49.4
+	delta_h	397.062	kJ
+UO2HPO4
+	UO2HPO4 = UO2+2 + H+ + PO4-3
+	log_k	-24.225
+	delta_h	-0	kJ
+Uramphite
+	(NH4)2(UO2)2(PO4)2 = 2UO2+2 + 2NH4+ + 2PO4-3
+	log_k	-51.749
+	delta_h	40.5848	kJ
+Przhevalskite
+	Pb(UO2)2(PO4)2 = 2UO2+2 + Pb+2 + 2PO4-3
+	log_k	-44.365
+	delta_h	-46.024	kJ
+Torbernite
+	Cu(UO2)2(PO4)2 = 2UO2+2 + Cu+2 + 2PO4-3
+	log_k	-45.279
+	delta_h	-66.5256	kJ
+Bassetite
+	Fe(UO2)2(PO4)2 = 2UO2+2 + Fe+2 + 2PO4-3
+	log_k	-44.485
+	delta_h	-83.2616	kJ
+Saleeite
+	Mg(UO2)2(PO4)2 = 2UO2+2 + Mg+2 + 2PO4-3
+	log_k	-43.646
+	delta_h	-84.4331	kJ
+Ningyoite
+	CaU(PO4)2:2H2O = U+4 + Ca+2 + 2PO4-3 + 2H2O
+	log_k	-53.906
+	delta_h	-9.4977	kJ
+H-Autunite
+	H2(UO2)2(PO4)2 = 2UO2+2 + 2H+ + 2PO4-3
+	log_k	-47.931
+	delta_h	-15.0624	kJ
+Autunite
+	Ca(UO2)2(PO4)2 = 2UO2+2 + Ca+2 + 2PO4-3
+	log_k	-43.927
+	delta_h	-59.9986	kJ
+Sr-Autunite
+	Sr(UO2)2(PO4)2 = 2UO2+2 + Sr+2 + 2PO4-3
+	log_k	-44.457
+	delta_h	-54.6012	kJ
+Na-Autunite
+	Na2(UO2)2(PO4)2 = 2UO2+2 + 2Na+ + 2PO4-3
+	log_k	-47.409
+	delta_h	-1.9246	kJ
+K-Autunite
+	K2(UO2)2(PO4)2 = 2UO2+2 + 2K+ + 2PO4-3
+	log_k	-48.244
+	delta_h	24.5182	kJ
+Uranocircite
+	Ba(UO2)2(PO4)2 = 2UO2+2 + Ba+2 + 2PO4-3
+	log_k	-44.631
+	delta_h	-42.2584	kJ
+Pb3(AsO4)2
+	Pb3(AsO4)2 + 6H+ = 3Pb+2 + 2H3AsO4
+	log_k	5.8
+	delta_h	-0	kJ
+AlAsO4:2H2O
+	AlAsO4:2H2O + 3H+ = Al+3 + H3AsO4 + 2H2O
+	log_k	4.8
+	delta_h	-0	kJ
+Zn3(AsO4)2:2.5H2O
+	Zn3(AsO4)2:2.5H2O + 6H+ = 3Zn+2 + 2H3AsO4 + 2.5H2O
+	log_k	13.65
+	delta_h	-0	kJ
+Cu3(AsO4)2:2H2O
+	Cu3(AsO4)2:2H2O + 6H+ = 3Cu+2 + 2H3AsO4 + 2H2O
+	log_k	6.1
+	delta_h	-0	kJ
+Ag3AsO3
+	Ag3AsO3 + 3H+ = 3Ag+ + H3AsO3
+	log_k	2.1573
+	delta_h	-0	kJ
+Ag3AsO4
+	Ag3AsO4 + 3H+ = 3Ag+ + H3AsO4
+	log_k	-2.7867
+	delta_h	-0	kJ
+Ni3(AsO4)2:8H2O
+	Ni3(AsO4)2:8H2O + 6H+ = 3Ni+2 + 2H3AsO4 + 8H2O
+	log_k	15.7
+	delta_h	-0	kJ
+Co3(AsO4)2
+	Co3(AsO4)2 + 6H+ = 3Co+2 + 2H3AsO4
+	log_k	13.0341
+	delta_h	-0	kJ
+FeAsO4:2H2O
+	FeAsO4:2H2O + 3H+ = Fe+3 + H3AsO4 + 2H2O
+	log_k	0.4
+	delta_h	-0	kJ
+Mn3(AsO4)2:8H2O
+	Mn3(AsO4)2:8H2O + 6H+ = 3Mn+2 + 2H3AsO4 + 8H2O
+	log_k	12.5
+	delta_h	-0	kJ
+Ca3(AsO4)2:4H2O
+	Ca3(AsO4)2:4H2O + 6H+ = 3Ca+2 + 2H3AsO4 + 4H2O
+	log_k	22.3
+	delta_h	-0	kJ
+Ba3(AsO4)2
+	Ba3(AsO4)2 + 6H+ = 3Ba+2 + 2H3AsO4
+	log_k	-8.91
+	delta_h	11.0458	kJ
+#NH4VO3
+#	NH4VO3 + 2H+ = 2VO2+ + H2O
+#	log_k	3.8
+#	delta_h	30	kJ
+Pb3(VO4)2
+	Pb3(VO4)2 + 8H+ = 3Pb+2 + 2VO2+ + 4H2O
+	log_k	6.14
+	delta_h	-72.6342	kJ
+Pb2V2O7
+	Pb2V2O7 + 6H+ = 2Pb+2 + 2VO2+ + 3H2O
+	log_k	-1.9
+	delta_h	-26.945	kJ
+AgVO3
+	AgVO3 + 2H+ = Ag+ + VO2+ + H2O
+	log_k	0.77
+	delta_h	-0	kJ
+Ag2HVO4
+	Ag2HVO4 + 3H+ = 2Ag+ + VO2+ + 2H2O
+	log_k	1.48
+	delta_h	-0	kJ
+Ag3H2VO5
+	Ag3H2VO5 + 4H+ = 3Ag+ + VO2+ + 3H2O
+	log_k	5.18
+	delta_h	-0	kJ
+Fe(VO3)2
+	Fe(VO3)2 + 4H+ = Fe+2 + 2VO2+ + 2H2O
+	log_k	-3.72
+	delta_h	-61.6722	kJ
+Mn(VO3)2
+	Mn(VO3)2 + 4H+ = Mn+2 + 2VO2+ + 2H2O
+	log_k	4.9
+	delta_h	-92.4664	kJ
+Mg(VO3)2
+	Mg(VO3)2 + 4H+ = Mg+2 + 2VO2+ + 2H2O
+	log_k	11.28
+	delta_h	-136.649	kJ
+Mg2V2O7
+	Mg2V2O7 + 6H+ = 2Mg+2 + 2VO2+ + 3H2O
+	log_k	26.36
+	delta_h	-255.224	kJ
+Carnotite
+	KUO2VO4 + 4H+ = K+ + UO2+2 + VO2+ + 2H2O
+	log_k	0.23
+	delta_h	-36.4008	kJ
+Tyuyamunite
+	Ca(UO2)2(VO4)2 + 8H+ = Ca+2 + 2UO2+2 + 2VO2+ + 4H2O
+	log_k	4.08
+	delta_h	-153.134	kJ
+Ca(VO3)2
+	Ca(VO3)2 + 4H+ = Ca+2 + 2VO2+ + 2H2O
+	log_k	5.66
+	delta_h	-84.7678	kJ
+Ca3(VO4)2
+	Ca3(VO4)2 + 8H+ = 3Ca+2 + 2VO2+ + 4H2O
+	log_k	38.96
+	delta_h	-293.466	kJ
+Ca2V2O7
+	Ca2V2O7 + 6H+ = 2Ca+2 + 2VO2+ + 3H2O
+	log_k	17.5
+	delta_h	-159.494	kJ
+Ca3(VO4)2:4H2O
+	Ca3(VO4)2:4H2O + 8H+ = 3Ca+2 + 2VO2+ + 8H2O
+	log_k	39.86
+	delta_h	-0	kJ
+Ca2V2O7:2H2O
+	Ca2V2O7:2H2O + 6H+ = 2Ca+2 + 2VO2+ + 5H2O
+	log_k	21.552
+	delta_h	-0	kJ
+Ba3(VO4)2:4H2O
+	Ba3(VO4)2:4H2O + 8H+ = 3Ba+2 + 2VO2+ + 8H2O
+	log_k	32.94
+	delta_h	-0	kJ
+Ba2V2O7:2H2O
+	Ba2V2O7:2H2O + 6H+ = 2Ba+2 + 2VO2+ + 5H2O
+	log_k	15.872
+	delta_h	-0	kJ
+NaVO3
+	NaVO3 + 2H+ = Na+ + VO2+ + H2O
+	log_k	3.8582
+	delta_h	-30.1799	kJ
+Na3VO4
+	Na3VO4 + 4H+ = 3Na+ + VO2+ + 2H2O
+	log_k	36.6812
+	delta_h	-184.61	kJ
+Na4V2O7
+	Na4V2O7 + 6H+ = 4Na+ + 2VO2+ + 3H2O
+	log_k	37.4
+	delta_h	-201.083	kJ
+Halloysite
+	Al2Si2O5(OH)4 + 6H+ = 2Al+3 + 2H4SiO4 + H2O
+	log_k	9.5749
+	delta_h	-181.43	kJ
+Kaolinite
+	Al2Si2O5(OH)4 + 6H+ = 2Al+3 + 2H4SiO4 + H2O
+	log_k	7.435
+	delta_h	-148	kJ
+Greenalite
+	Fe3Si2O5(OH)4 + 6H+ = 3Fe+2 + 2H4SiO4 + H2O
+	log_k	20.81
+	delta_h	-0	kJ
+Chrysotile
+	Mg3Si2O5(OH)4 + 6H+ = 3Mg+2 + 2H4SiO4 + H2O
+	log_k	32.2
+	delta_h	-196	kJ
+Sepiolite
+	Mg2Si3O7.5OH:3H2O + 4H+ + 0.5H2O = 2Mg+2 + 3H4SiO4
+	log_k	15.76
+	delta_h	-114.089	kJ
+Sepiolite(A)
+	Mg2Si3O7.5OH:3H2O + 0.5H2O + 4H+ = 2Mg+2 + 3H4SiO4
+	log_k	18.78
+	delta_h	-0	kJ
+PHASES
+O2(g)
+	O2 + 4H+ + 4e- = 2H2O
+	log_k	83.0894
+	delta_h	-571.66	kJ
+CH4(g)
+	CH4 + 3H2O = CO3-2 + 8e- + 10H+
+	log_k	-41.0452
+	delta_h	257.133	kJ
+CO2(g)
+	CO2 + H2O = 2H+ + CO3-2
+	log_k	-18.147
+	delta_h	4.06	kJ
+H2S(g)
+	H2S = H+ + HS-
+	log_k	-8.01
+	delta_h	-0	kJ
+H2Se(g)
+	H2Se = HSe- + H+
+	log_k	-4.96
+	delta_h	-15.3	kJ
+Hg(g)
+	Hg = 0.5Hg2+2 + e-
+	log_k	-7.8733
+	delta_h	22.055	kJ
+Hg2(g)
+	Hg2 = Hg2+2 + 2e-
+	log_k	-14.9554
+	delta_h	58.07	kJ
+Hg(CH3)2(g)
+	Hg(CH3)2 + 8H2O = Hg(OH)2 + 2CO3-2 + 16e- + 20H+
+	log_k	-73.7066
+	delta_h	481.99	kJ
+HgF(g)
+	HgF = 0.5Hg2+2 + F-
+	log_k	32.6756
+	delta_h	-254.844	kJ
+HgF2(g)
+	HgF2 + 2H2O = Hg(OH)2 + 2F- + 2H+
+	log_k	12.5652
+	delta_h	-165.186	kJ
+HgCl(g)
+	HgCl = 0.5Hg2+2 + Cl-
+	log_k	19.4966
+	delta_h	-162.095	kJ
+HgBr(g)
+	HgBr = 0.5Hg2+2 + Br-
+	log_k	16.7566
+	delta_h	-142.157	kJ
+HgBr2(g)
+	HgBr2 + 2H2O = Hg(OH)2 + 2Br- + 2H+
+	log_k	-18.3881
+	delta_h	54.494	kJ
+HgI(g)
+	HgI = 0.5Hg2+2 + I-
+	log_k	11.3322
+	delta_h	-106.815	kJ
+HgI2(g)
+	HgI2 + 2H2O = Hg(OH)2 + 2I- + 2H+
+	log_k	-27.2259
+	delta_h	114.429	kJ
+#
+#
+SURFACE_MASTER_SPECIES
+        Goe_uni      Goe_uniOH-0.5     # =FeO site on goethite 
+        Goe_tri      Goe_triO-0.5      # =Fe3O site on goethite
+        Hfocd_uni    Hfocd_uniOH-0.5   # =FeO site on HFO
+        Hfocd_tri    Hfocd_triO-0.5    # =Fe3O site on HFO
+SURFACE_SPECIES
+#
+# Goethite
+#
+        Goe_triO-0.5  = Goe_triO-0.5
+             -cd_music  0 0 0 0 0
+             log_k 0
+        Goe_triO-0.5 + H+ = Goe_triOH+0.5
+             -cd_music  1 0 0 0 0
+             log_k    9.20
+        Goe_uniOH-0.5 = Goe_uniOH-0.5
+             -cd_music  0 0 0 0 0
+             log_k 0
+        Goe_uniOH-0.5 + H+ = Goe_uniOH2+0.5
+             -cd_music  1 0 0 0 0
+             log_k    9.20
+# Na+
+        Goe_triO-0.5 + Na+ = Goe_triONa+0.5
+             -cd_music  0 1 0 0 0
+             log_k    -0.60
+        Goe_uniOH-0.5 + Na+ = Goe_uniOHNa+0.5
+             -cd_music  0 1 0 0 0
+             log_k    -0.60
+# K+
+        Goe_triO-0.5 + K+ = Goe_triOK+0.5
+             -cd_music  0 1 0 0 0
+             log_k    -1.71
+        Goe_uniOH-0.5 + K+ = Goe_uniOHK+0.5
+             -cd_music  0 1 0 0 0
+             log_k    -1.71
+# Cl-
+        Goe_uniOH-0.5 + H+ + Cl- = Goe_uniOH2Cl-0.5
+             -cd_music  1 -1 0 0 0
+             log_k    8.76
+        Goe_triO-0.5 + H+ + Cl- = Goe_triOHCl-0.5
+             -cd_music  1 -1 0 0 0
+             log_k    8.76
+# NO3-
+        Goe_triO-0.5 + H+ + NO3- = Goe_triOHNO3-0.5
+             -cd_music  1 -1 0 0 0
+             log_k    8.52
+        Goe_uniOH-0.5 + H+ + NO3- = Goe_uniOH2NO3-0.5
+             log_k    8.52
+             -cd_music  1 -1 0 0 0
+# Ca+2
+        Goe_triO-0.5 + Ca+2 = Goe_triOCa+1.5
+             log_k      3.00
+             -cd_music  0.0  2.0  0 0 0
+        Goe_uniOH-0.5 + Ca+2 = Goe_uniOHCa+1.5
+             log_k      3.00
+             -cd_music  0.0  2.0  0 0 0
+        Goe_uniOH-0.5 + Ca+2 = Goe_uniOHCa+1.5
+             log_k      3.65
+             -cd_music  0.32  1.68  0 0 0
+        Goe_uniOH-0.5 + Ca+2 + H2O = Goe_uniOHCaOH+0.5 + H+
+             log_k      -9.25
+             -cd_music  0.32  0.68  0 0 0
+# Mg+2
+        2Goe_uniOH-0.5 + Mg+2 = (Goe_uniOH)2Mg+
+             log_k      4.90
+             -cd_music  0.71  1.29  0 0 0
+        2Goe_uniOH-0.5 + Mg+2 + H2O = (Goe_uniOH)2MgOH + H+
+             log_k      -6.47
+             -cd_music  0.71  0.29  0 0 0
+# CO3-2
+        2Goe_uniOH-0.5 + 2H+ + CO3-2 = (Goe_uniO)2CO- + 2H2O
+             log_k      22.33
+             -cd_music  0.68  -0.68  0 0 0
+# PO4-3
+        Goe_uniOH-0.5 + 2H+ + PO4-3 = Goe_uniOPO2OH-1.5 + H2O
+             log_k      27.65
+             -cd_music  0.28 -1.28 0 0 0
+        2Goe_uniOH-0.5 + 2H+ + PO4-3 = (Goe_uniO)2PO2-2 + 2H2O
+             log_k      29.77
+             -cd_music  0.46  -1.46  0 0 0
+# H3AsO3
+        Goe_uniOH-0.5 + H3AsO3 = Goe_uniOAs(OH)2-0.5 + H2O
+             log_k     4.33	# Stachowicz et al 2006
+             -cd_music  0.16  -0.16 0 0 0
+        2Goe_uniOH-0.5 + H3AsO3 = (Goe_uniO)2AsOH- + 2H2O
+             log_k     6.99	# Stachowicz et al 2006
+             -cd_music  0.34 -0.34 0 0 0
+# AsO4-3
+        Goe_uniOH-0.5 + 2H+ + AsO4-3 = Goe_uniOAsO2OH-1.5 + H2O
+             log_k     25.88
+             -cd_music  0.30 -1.30 0 0 0
+        2Goe_uniOH-0.5 + 2H+ + AsO4-3 = (Goe_uniO)2AsO2-2 + 2H2O
+             log_k     29.41
+             -cd_music  0.47  -1.47  0 0 0
+        2Goe_uniOH-0.5 + 3H+ + AsO4-3 = (Goe_uniO)2AsOOH- + 2H2O
+             log_k     33.72
+             -cd_music  0.58 -0.58 0 0 0
+# H3BO3
+        Goe_uniOH-0.5 + H3BO3 = Goe_uniOBH2O2-0.5 + H2O
+             log_k     1.99
+             -cd_music  0.16 -0.16 0 0 0
+	 Goe_uniOH-0.5 + H3BO3 = Goe_uniOH3BO3-1.5 + H+
+             log_k     -8.31
+             -cd_music  0.16 -0.16 0 0 0
+# CrO4-2
+        Goe_uniOH-0.5 + H+ + CrO4-2 = Goe_uniOCrO3-1.5 + H2O   
+             log_k    12.45          
+             -cd_music  0.5  -1.5 0 0 0   
+# MoO4-2
+        Goe_uniOH-0.5 + 2H+ + MoO4-2 + H2O = Goe_uniOMo(OH)5-0.5
+             log_k     18.25
+             -cd_music  0.5  -0.5 0 0 0  # RH99
+        Goe_uniOH-0.5 + H+ + MoO4-2 = Goe_uniOMoO3-1.5 + H2O
+             log_k     12.28
+             -cd_music  0.5  -1.5 0 0 0  # RH99
+# SO4-2
+        Goe_uniOH-0.5 + H+ + SO4-2 = Goe_uniSO4-1.5 + H2O
+             log_k     9.21
+             -cd_music  0.65 -1.65 0 0 0  # RH99
+        2Goe_uniOH-0.5 + 2H+ +SO4-2 = Goe_uni2SO4- + 2H2O
+             log_k     19.01
+             -cd_music  1.5 -0.5  0 0 0
+        Goe_uniOH-0.5 + 2H+ + SO4-2 = Goe_uniSO4H-0.5 + H2O
+             log_k     3.97
+             -cd_music  1.5 -0.5 0 0 0  # RH99
+        2Goe_uniOH-0.5 + 3H+ +SO4-2 = Goe_uni2SO4H + 2H2O
+             log_k     19.00
+             -cd_music  1  0  0 0 0
+# Sb(OH)3
+        Goe_uniOH-0.5 + Sb(OH)3 = Goe_uniOSb(OH)2-0.5 + H2O   
+             log_k     15.55         
+             -cd_music  0.16  -0.16 0 0 0  
+        2Goe_uniOH-0.5 + Sb(OH)3 = Goe_uni2O2Sb(OH)- + 2H2O   
+             log_k     25.22           
+             -cd_music  0.34 -0.34 0 0 0
+# Sb(OH)6-
+        Goe_uniOH-0.5 + Sb(OH)6- = Goe_uniOSb(OH)5-1.5 + H2O   
+             log_k     6.66         
+             -cd_music  0.84  -1.83 0 0 0  
+        2Goe_uniOH-0.5 + Sb(OH)6- = Goe_uni2O2Sb(OH)4-2 + 2H2O  
+             log_k     -7.80           
+             -cd_music  1.67 -2.66 0 0 0
+# HSeO3-
+        2Goe_uniOH-0.5 + H+ + HSeO3- = Goe_uni2SeO3- + 2H2O 
+             log_k     4.33         
+             -cd_music  0.72 -0.72 0 0 0 
+        2Goe_uniOH-0.5 + 2H+ + HSeO3- = Goe_uni2HSeO3 + 2H2O   
+             log_k     9.46           
+             -cd_music  1.03 -0.03 0 0 0
+        Goe_uniOH-0.5 + H+ + HSeO3- = Goe_uniSeO3H-0.5 + H2O    
+             log_k     6.85           
+            -cd_music  0.43 -0.43 0 0 0
+        Goe_uniOH-0.5 + HSeO3- = Goe_uniSeO3-1.5 + H2O    
+             log_k     2.29           
+             -cd_music  0.20 -1.20 0 0 0
+# SeO4-2
+        Goe_uniOH-0.5 + H+ + SeO4-2 = Goe_uniSeO4-1.5 + H2O         
+             log_k     10.48         
+             -cd_music  0.50 -1.50 0 0 0 
+        2Goe_uniOH-0.5 + SeO4-2 + 2H+ = Goe_uni2SeO4- + 2H2O
+             log_k     -5.84           
+             -cd_music  1. -1.  0 0 0
+        Goe_uniOH-0.5 + 2H+ + SeO4-2 = Goe_uniOH2SeO4H-0.5          
+             log_k     -2.19         
+             -cd_music  0.50 -0.50 0 0 0  
+#
+# HFO
+#
+        Hfocd_triO-0.5  = Hfocd_triO-0.5
+             -cd_music  0 0 0 0 0
+             log_k 0
+        Hfocd_triO-0.5 + H+ = Hfocd_triOH+0.5
+             -cd_music  1 0 0 0 0
+             log_k    9.20
+        Hfocd_uniOH-0.5 = Hfocd_uniOH-0.5
+             -cd_music  0 0 0 0 0
+             log_k 0
+        Hfocd_uniOH-0.5 + H+ = Hfocd_uniOH2+0.5
+             -cd_music  1 0 0 0 0
+             log_k    9.20
+# Na+
+        Hfocd_triO-0.5 + Na+ = Hfocd_triONa+0.5
+             -cd_music  0 1 0 0 0
+             log_k    -0.60
+        Hfocd_uniOH-0.5 + Na+ = Hfocd_uniOHNa+0.5
+             -cd_music  0 1 0 0 0
+             log_k    -0.60
+# K+
+        Hfocd_triO-0.5 + K+ = Hfocd_triOK+0.5
+             -cd_music  0 1 0 0 0
+             log_k    -1.71
+        Hfocd_uniOH-0.5 + K+ = Hfocd_uniOHK+0.5
+             -cd_music  0 1 0 0 0
+             log_k    1.71
+# Cl-
+        Hfocd_triO-0.5 + H+ + Cl- = Hfocd_triOHCl-0.5
+             -cd_music  1 -1 0 0 0
+             log_k    8.76
+        Hfocd_uniOH-0.5 + H+ + Cl- = Hfocd_uniOH2Cl-0.5
+            -cd_music  1 -1 0 0 0
+            log_k    8.76
+# NO3-
+        Hfocd_triO-0.5 + H+ + NO3- = Hfocd_triOHNO3-0.5
+             -cd_music  1 -1 0 0 0
+             log_k    8.52
+        Hfocd_uniOH-0.5 + H+ + NO3- = Hfocd_uniOH2NO3-0.5
+             -cd_music  1 -1 0 0 0
+             log_k    8.52
+# Ca+2
+        Hfocd_triO-0.5 + Ca+2 = Hfocd_triOCa+1.5
+             log_k      3.00
+             -cd_music  0.0  2.0  0 0 0
+        Hfocd_uniOH-0.5 + Ca+2 = Hfocd_uniOHCa+1.5
+             log_k      3.00
+             -cd_music  0.0  2.0  0 0 0
+        Hfocd_uniOH-0.5 + Ca+2 = Hfocd_uniOHCa+1.5
+             log_k      3.65
+             -cd_music  0.32  1.68  0 0 0
+        Hfocd_uniOH-0.5 + Ca+2 + H2O = Hfocd_uniOHCaOH+0.5 + H+
+             log_k      -9.25
+             -cd_music  0.32  1.68  0 0 0
+# Mg+2
+        2Hfocd_uniOH-0.5 + Mg+2 = (Hfocd_uniOH)2Mg+
+             log_k      4.90
+             -cd_music  0.71  1.29  0 0 0
+        2Hfocd_uniOH-0.5 + Mg+2 + H2O = (Hfocd_uniOH)2MgOH + H+
+             log_k      -6.47
+             -cd_music  0.71  1.29  0 0 0
+# CO3-2
+        2Hfocd_uniOH-0.5 + 2H+ + CO3-2 = (Hfocd_uniO)2CO- + 2H2O
+             log_k     22.33
+             -cd_music  0.68  -0.68  0 0 0
+# H3AsO3
+        Hfocd_uniOH-0.5 + H3AsO3 = Hfocd_uniOAs(OH)2-0.5 + H2O
+              log_k     5.31
+             -cd_music  0.16  -0.16 0 0 0
+
+        2Hfocd_uniOH-0.5 + H3AsO3 = (Hfocd_uniO)2AsOH- + 2H2O
+              log_k     5.89
+             -cd_music  0.34 -0.34 0 0 0
+# AsO4-3
+        Hfocd_uniOH-0.5 + 2H+ + AsO4-3 = Hfocd_uniOAsO2OH-1.5 + H2O
+             log_k     25.83
+             -cd_music  0.30 -1.30 0 0 0
+        2Hfocd_uniOH-0.5 + 2H+ + AsO4-3 = (Hfocd_uniO)2AsO2-2 + 2H2O
+             log_k     28.11
+             -cd_music  0.47  -1.47  0 0 0
+        2Hfocd_uniOH-0.5 + 3H+ + AsO4-3 = (Hfocd_uniO)2AsOOH- + 2H2O
+             log_k     33.41
+             -cd_music  0.58 -0.58 0 0 0
+# H3BO3
+        Hfocd_uniOH-0.5 + H3BO3 = Hfocd_uniOBH2O2-0.5 + H2O
+             log_k     1.92
+             -cd_music  0.16 -0.16 0 0 0
+        Hfocd_uniOH-0.5 + H3BO3 = Hfocd_uniOH3BO3-1.5 + H+
+             log_k     -8.10
+             -cd_music  0.16 -0.16 0 0 0
+# CrO4-2
+        Hfocd_uniOH-0.5 + H+ + CrO4-2 = Hfocd_uniOCrO3-1.5 + H2O   
+             log_k   11.11        
+             -cd_music  0.5  -1.5 0 0 0  
+# MoO4-2
+        Hfocd_uniOH-0.5 + 2H+ + MoO4-2 + H2O = Hfocd_uniOMo(OH)5-0.5
+             log_k     14.94
+             -cd_music  0.5  -0.5 0 0 0  # RH99
+        Hfocd_uniOH-0.5 + H+ + MoO4-2 = Hfocd_uniOMoO3-1.5 + H2O
+             log_k     11.38
+             -cd_music  0.5  -1.5 0 0 0  # RH99
+# SO4-2
+        Hfocd_uniOH-0.5 + H+ + SO4-2 = Hfocd_uniSO4-1.5 + H2O
+             log_k     2.77
+             -cd_music  0.65 -1.65 0 0 0  # RH99
+        2Hfocd_uniOH-0.5 + 2H+ +SO4-2 = Hfocd_uni2SO4- + 2H2O
+             log_k     0.20
+             -cd_music  1.5 -0.5  0 0 0
+        Hfocd_uniOH-0.5 + 2H+ + SO4-2 = Hfocd_uniSO4H-0.5 + H2O
+             log_k     4.12
+             -cd_music  1.5 -0.5 0 0 0  # RH99  
+        2Hfocd_uniOH-0.5 + 3H+ +SO4-2 = Hfocd_uni2SO4H + 2H2O
+             log_k     17.68
+             -cd_music  1  0  0 0 0
+# Sb(OH)6-
+        Hfocd_uniOH-0.5 + Sb(OH)6- = Hfocd_uniOSb(OH)5-1.5 + H2O   
+             log_k     9.75         
+             -cd_music  0.84  -1.83 0 0 0  
+        2Hfocd_uniOH-0.5 + Sb(OH)6- = Hfocd_uni2O2Sb(OH)4-2 + 2H2O  
+             log_k     -0.21           
+             -cd_music  1.67 -2.66 0 0 0
+# HSeO3-
+        2Hfocd_uniOH-0.5 + H+ + HSeO3- = Hfocd_uni2SeO3- + 2H2O   
+             log_k     9.61         
+             -cd_music  0.72 -0.72 0 0 0 
+        2Hfocd_uniOH-0.5 + 2H+ + HSeO3- = Hfocd_uni2HSeO3 + 2H2O   
+             log_k     15.15           
+             -cd_music  1.03 -0.03 0 0 0
+        Hfocd_uniOH-0.5 + H+ + HSeO3- = Hfocd_uniSeO3H-0.5 + H2O    
+             log_k     5.00           
+             -cd_music  0.43 -0.43 0 0 0
+        Hfocd_uniOH-0.5 + HSeO3- = Hfocd_uniSeO3-1.5 + H2O    
+             log_k     5.00           
+             -cd_music  0.20 -1.20 0 0 0
+# SeO4-2
+        Hfocd_uniOH-0.5 + H+ + SeO4-2 = Hfocd_uniSeO4-1.5 + H2O         
+             log_k     11.57         
+             -cd_music  0.50 -1.50 0 0 0 
+        2Hfocd_uniOH-0.5 + SeO4-2 + 2H+ = Hfocd_uni2SeO4- + 2H2O
+             log_k     4.04           
+             -cd_music  1. -1.  0 0 0
+        Hfocd_uniOH-0.5 + 2H+ + SeO4-2 = Hfocd_uniOH2SeO4H-0.5          
+             log_k     3.76         
+             -cd_music  0.50 -0.50 0 0 0  
+# VO2+
+        2Hfocd_uniOH-0.5 + VO2+ = Hfocd_uni2O2VO + H2O   
+             log_k     18.15           
+             -cd_music  1.50 -0.50  0 0 0
+END
+
+
diff --git a/core10.dat b/core10.dat
index 0c77db5f..5b147d43 100644
--- a/core10.dat
+++ b/core10.dat
@@ -1,6824 +1,6824 @@
-# Marc Neveu - created March 2, 2017. Last edited April 16, 2018. mneveu@asu.edu
-# Reference for database description: Neveu M., Desch S. J., Castillo-Rogez J. C. (2017) 
-# Aqueous geochemistry in icy world interiors: Equilibrium fluid, rock, and gas compositions, 
-# and fate of antifreezes and radionuclides. Geochimica et Cosmochimica Acta 212, 324-371. 
- # http://dx.doi.org/10.1016/j.gca.2017.06.023
-#
-# Downloaded April 26, 2018 
-# 
-# Paraphrase from abstract:
-# This database is a compilation and careful validation of a 
-# comprehensive PHREEQC database, which combines the advantages
-# of the default databases phreeqc.dat (carefully vetted data, molar volumes) 
-# and llnl.dat (large diversity of species), and should be of broad use to 
-# anyone seeking to model aqueous geochemistry at pressures that 
-# differ from 1 bar.
-#
-# Extrapolation algorithms:
-# 64cri/cob: ? (12 aq species, all also with supcrt92)
-# Cp integration = Integration of heat capacity vs. temperature measurements (162 solids, 2 gases)
-# Constant H approx = Constant enthalpy approximation (76 solids)
-# 69hel: http://dx.doi.org/10.2475/ajs.267.7.729 (5 aq species)
-# Marion+12 (NH4Cl, NH4HCO3)
-# supcrt92 = SUPCRT92 (329 aq, solids, gases)
-# N17 ([(6)(CB)(CB)S], NH4-feldspar, NH4-muscovite)
-#
-# References:
-# APP14: http://dx.doi.org/10.1016/j.gca.2013.10.003 (25 molar volumes, see phreeqc.dat)
-# AS01: http://dx.doi.org/10.1016/S0168-6445(00)00062-0 (NO(g))
-# BH86: Barta and Hepler, 1986, Can. J.C. 64, 353. (Al+3, AlOH+2 molar volumes)
-# Catalano13: http://dx.doi.org/10.1002/jgre.20161 (23 saponites + ripidolite)
-# CWM89: http://www.worldcat.org/oclc/18559968 (20 solids, incl. 14 elemental)
-# E68: Ellis, 1968, J. Chem. Soc. A, 1138. (Li+ molar volume)
-# HDN+78: http://www.worldcatlibraries.org/oclc/13594862 (117 solids)
-# Hel+98: http://dx.doi.org/10.1016/S0016-7037(97)00219-6 (Pyridine)
-# Hel+09: http://dx.doi.org/10.1016/j.gca.2008.03.004 (Kerogen C128, C292, C515)
-# HOK+98: http://dx.doi.org/10.1016/S0016-7037(97)00219-6 (C2H6(g), C3H8(g))
-# Hovis04: http://dx.doi.org/10.2138/am-2004-0111 (NH4-muscovite molar volume)
-# HSS95: http://dx.doi.org/10.1016/0016-7037(95)00314-P (55 solutes)
-# Joh90: Johnson, J.W., 1990, Personal calculation, Parameters given provide smooth metastable extrapolation of one-bar steam properties predicted by the Haar et al. (1984) equation of state to temperatures < the saturation temperature (99.632 C):  Earch Sci. Dept, LLNL, Livermore, CA. (H2O(g))
-# Kel60: http://www.worldcat.org/oclc/693388901 (8 gases)
-# M13: McColm I. J. (2013) Dictionary of Ceramic Science and Engineering, p.72. (CaUO4 molar volume)
-# Marion+03: http://dx.doi.org/10.1016/S0016-7037(03)00372-7 (FeOH+)
-# Marion+05: http://dx.doi.org/10.1016/j.gca.2004.06.024 (Arcanite, Gypsum, Niter, Thenardite molar volumes)
-# Marion+08: http://dx.doi.org/10.1016/j.gca.2007.10.012 (FeOH+, FeOH+2, Melanterite molar volume)
-# Marion+09: http://dx.doi.org/10.1016/j.gca.2009.03.013 (Alum-K molar volume)
-# Marion+12: http://dx.doi.org/10.1016/j.icarus.2012.06.016 (NH4Cl, NH4HCO3)
-# MLS+03: http://dx.doi.org/10.2138/am-2003-5-613 (Goethite)
-# MS97: http://dx.doi.org/10.1016/S0016-7037(97)00241-X (HCl, MgSO4)
-# N17: http://dx.doi.org/10.1016/j.gca.2017.06.023 ([(6)(CB)(CB)S], NH4-feldspar, NH4-muscovite)
-# R01: http://dx.doi.org/10.1016/S0016-7037(01)00761-X ([(6)(CB)(CB)S])
-# RHF79: http://pubs.er.usgs.gov/publication/b1452 (40 solids)
-# RH98: http://dx.doi.org/10.1016/S0016-7037(97)00345-1 ([(aro)-O-(aro)], Kerogen C128, C292, C515)
-# SH88: http://dx.doi.org/10.1016/0016-7037(88)90181-0 (42 solutes, 1 solid)
-# SH90: http://dx.doi.org/10.1016/0016-7037(90)90429-O (6 organic solutes)
-# Sho93: http://dx.doi.org/10.1016/0016-7037(93)90542-5 (C2H4(g), CO(g))
-# Sho95: http://dx.doi.org/10.2475/ajs.295.5.496 (4 organic solutes)
-# Sho09: http://dx.doi.org/10.2113/gsecongeo.104.8.1235 (Goethite)
-# SHS89: http://dx.doi.org/10.1016/0016-7037(89)90341-4 (11 solutes)
-# SK93: http://dx.doi.org/10.1016/0016-7037(93)90128-J (44 acetic acid/acetate complexes)
-# SS93: http://dx.doi.org/10.1016/0016-7037(93)90337-V (CH2O)
-# SM93: http://dx.doi.org/10.1006/icar.1993.1185 (CO, CO(NH2)2, HCN solutes)
-# SSB97: http://dx.doi.org/10.1016/S0016-7037(97)00240-8 (UO2OH+, Uraninite)
-# SSH97: http://dx.doi.org/10.1016/S0016-7037(97)00009-4 (30 solutes)
-# SSW01: http://dx.doi.org/10.1016/S0016-7037(01)00717-7 (CO2, H2S)
-# Ste01: http://dx.doi.org/10.1016/S0009-2541(00)00263-1 (Ti(OH)4)
-# Wat81: “Ammonium Aluminosilicates: The Examination of a Mechanism for the High Temperature Condensation of Ammonia in Circumplanetary Subnebulae” MS Thesis, MIT, 1981. (NH4-feldspar, NH4-muscovite)
-# WEP+82: http://dx.doi.org/10.1063/1.555845 (87 solutes, solids, and gases)
-# WebElements: http://www.webelements.com/periodicity/molar_volume (K, U molar volumes)
-# WebMineral: http://www.webmineral.com (38 solid molar volumes)
-# Wilson+06: http://dx.doi.org/10.1016/j.gca.2005.10.003 (Chamosite, Lizardite)
-#
-# 73bar/kna: Barin, I., and Knacke, O., 1973, Thermochemical properties of inorganic substances:  Springer-Verlag, New York. (Alum-K, MgOHCl, Na2SiO3, Nahcolite)
-# 77bar/kna: Barin, I., Knacke, O., and Kubaschewski, O., 1977, Thermochemical properties of inorganic substances. Supplement:  Springer-Verlag, New York. (Natrosilite, Pseudowollastonite, Rankinite)
-# 87bou/bar: http://dx.doi.org/10.2113/gsecongeo.82.7.1839 (ZnOH+)
-# 88db 3: Database development group iii/3, 1988, Errors in computation of estimated delH298 for montmor-x endmembers of smectite-di solid solution:  LLNL Internal Memo. (Montmor-Ca, K, Mg, Na)
-# 89db 7=89db 6, Database development group, 1989, Zeolite thermodynamic data:  LLNL Internal memo. (Clinoptilolite-Ca, K, Na, Mesolite)
-# 76del/hal: http://dx.doi.org/10.1021/cr60301a001 (2 Cr solutes, 9 Cr solids)
-# 92gre/fug: Grenthe, I., Fuger, J., Konings, R.J.M., Lemire, R.J., Muller, A.B., Nguyen-Trung, C., and Wanner, H., 1992, Chemical Thermodynamics, Volume 1: Chemical Thermodynamics of Uranium:  North-Holland, Amsterdam, 1, 714p. (4 U solutes, 21 U solids)
-# 90how/joh: http://dx.doi.org/10.1016/S0144-2449(05)80307-0 (Stilbite)
-# 82joh/flo: Johnson, G.K., Flotow, H.E., O'Hare, P.A.G., and Wise, W.S., 1982, Thermodynamic studies of zeolites: Analcime and dehydrated analcime:  Amer. Mineral., 67, 736-748. (Analcime)
-# 83joh/flo: Johnson, G.K., Flotow, H.E., O'Hare, P.A.G., and Wise, W.S., 1983, Thermodynamic studies of zeolites: Natrolite, mesolite, and scolecite:  Amer. Mineral., 68, 1134-1145. (Natrolite, Scolecite)
-# 91joh/tas: http://dx.doi.org/10.1016/S0021-9614(05)80135-1 (Mordenite)
-# 75kas/bor: Kashkay, C.H.M., Borovskaya,Y.U.B., and Babazade, M.A., 1975, Determination of delG0f298K of synthetic jarosite and its sulfate analogues:  Geochem. Intl., 12, 115-121. (Jarosite)
-# 87kee/rup: Kee, R.J., Rupley, F.M., and Miller, J.A., 1987, The Chemkin thermodynamic database:  SNL Rep. SAND-87-8215, 92p. (Ice)
-# 78lan: http://dx.doi.org/10.1016/0016-7037(78)90001-7 (Bassetite, Ningyoite, Saleeite)
-# 80lan/her: http://dx.doi.org/10.1016/0016-7037(80)90226-4 (ThCl4)
-# 82mar/smi: Martell, A.E., and Smith, R.M., 1982, Critical Stability Constants, Vol. 5: First Supplement:  Plenum, New York, 5, 604p. (MgSO4(aq))
-# 74nau/ryz: Naumov, G.B., Ryzhenko, B.N., and Khodakovsky, I.L., 1974, Handbook of Thermodynamic Data:  U.S.G.S. WRD-74-001, 328p. (CoCl+, CoFe2O4, CoS, CoSO4:H2O, Delafossite, Ni2SiO4)
-# 76mac: http://dx.doi.org/10.1016/0010-938X(76)90066-4 (Mn+3)
-# 95pok/hel: http://dx.doi.org/10.2475/ajs.295.10.1255 (4 solutes, 4 solids)
-# 85rar 2: http://dx.doi.org/10.1021/cr00070a003 (9 europium solids)
-# 87rar 2: Rard, J.A., 1987, Update of the europium data base, October, 1987:  LLNL Internal Memo. (3 europium solids)
-# 87rua/sew: http://dx.doi.org/10.1016/0016-7037(87)90013-5 (HCl)
-# 82sar/bar: Sarkar, A.K., Barnes, M.W., and Roy, D.M., 1982, Longevity of borehole and shaft sealing materials: thermodynamic properties of cements and related phases applied to repository sealing:  ONWI Tech. Rep. ONWI-201, 52p. (16 solids)
-# 84sve: http://dx.doi.org/10.1016/0016-7037(84)90203-5 (Sphaerocobaltite)
-# 78vau/cra: Vaughan, D.J., and Craig, J.R., 1978, Mineral chemistry of metal sulfides: Cambridge Univ. Press, Cambridge, MA. (5 solids)
-# 78wol: Wolery, T.J., 1978, Some chemical aspects of hydrothermal processes at mid-oceanic ridges -- A theoretical study. I. Basalt-sea water reaction and chemical cycling between the oceanic crust and the oceans. II. Calculation of chemical equilibrium between aqueous solutions and minerals:  Unpub. Ph.D. Diss., Northwestern Univ., Evaston, IL, 263p. (23 clays)
-# 87woo/gar: Woods, T.L., and Garrels, R.M., 1987, Thermodynamic values at low temperature for natural inorganic materials: An uncritical summary:  Oxford Univ. Press, Oxford. (Atacamite, Brochantite, Dioptase)
-
-# Species have various valid temperature ranges, noted in the Range parameter. Currently, Phreeqc doesn’t use this parameter, so it is up to the user to remain in the valid temperature range for all data used.
-
-# Example entry block:
-
-# Formation reaction from basis species 
-# 	-llnl_gamma	# ion size parameter in B-dot Debye-Huckel equation
-# 	log_k		# at 25C, 1 bar, used if no -delta_H or -analytic
-# 	-delta_H	# molar enthalpy of reaction, used if no -analytic
-# #	deltafH		# molar enthalpy of formation from reference compounds
-#	-analytic	b1 b2 b3 b4 b5 b6 # logK = b1 + b2*T + b3/T + b4*log(T) + b5/T2 + b6*T2
-# #	Range		Tmin-Tmax # of validity of -analytic
-#	-Vm		a1 a2 a3 a4 omega # See APP14, SH88 for equations
-# #	Extrapol	# extrapolation algorithm
-# #	Ref		# references
-
-LLNL_AQUEOUS_MODEL_PARAMETERS
--temperatures
-	 0.01	25   60  100
-	  150  200  250  300
-#debye huckel a (adh)
--dh_a
-         0.4939    0.5114    0.5465    0.5995
-         0.6855    0.7994    0.9593    1.2180
-#debye huckel b (bdh)
--dh_b
-         0.3253    0.3288    0.3346    0.3421
-         0.3525    0.3639    0.3766    0.3925
--bdot
-         0.0374    0.0410    0.0438    0.0460
-         0.0470    0.0470    0.0340    0
-#cco2   (coefficients for the Drummond (1981) polynomial)
--co2_coefs
-        -1.0312              0.0012806
-          255.9                 0.4445
-      -0.001606
-
-SOLUTION_MASTER_SPECIES
-
-#element	species        alk     gfw_formula	element_gfw
-
-Al	Al+3	0	Al	26.9815
-Alkalinity	HCO3-	1	Ca0.5(CO3)0.5	50.05
-B	B(OH)3	0	B	10.811
-B(3)	B(OH)3	0	B	-36.44179
-C(-4)	CH4	0	CH4	-33.31051
-C(-3)	C2H6	0	C2H6	-30.54674
-C(-2)	C2H4	0	C2H4	-28.08539
-C	HCO3-	1	HCO3	12.011
-C(+2)	CO	0	C	-23.87691
-C(+4)	HCO3-	1	HCO3	-22.05727
-Ca	Ca+2	0	Ca	40.078
-Cl	Cl-	0	Cl	35.4527
-Cl(-1)	Cl-	0	Cl	-17.43358
-Cl(1)	ClO-	0	Cl	-16.11094
-Cl(3)	ClO2-	0	Cl	-14.87484
-Cl(5)	ClO3-	0	Cl	-13.71476
-Cl(7)	ClO4-	0	Cl	
-Co	Co+2	0	Co	58.9332
-Co(+2)	Co+2	0	Co	
-Co(+3)	Co+3	0	Co	
-Cr	CrO4-2	0	CrO4-2	51.9961
-Cr(+2)	Cr+2	0	Cr	
-Cr(+3)	Cr+3	0	Cr	
-Cr(+6)	CrO4-2	0	Cr	
-Cu	Cu+2	0	Cu	63.546
-Cu(+1)	Cu+1	0	Cu	
-Cu(+2)	Cu+2	0	Cu	
-E	e-	0	0	0
-Eu	Eu+3	0	Eu	151.965
-Eu(+2)	Eu+2	0	Eu	
-Eu(+3)	Eu+3	0	Eu	
-Fe	Fe+2	0	Fe	55.847
-Fe(+2)	Fe+2	0	Fe	
-Fe(+3)	Fe+3	-2	Fe	
-Gd	Gd+3	0	Gd	157.25
-Gd(+3)	Gd+3	0	Gd	
-H	H+	-1	H	1.0079
-H(0)	H2	0	H	
-H(+1)	H+	-1	0	
-K	K+	0	K	39.0983
-Li	Li+	0	Li	6.941
-Mg	Mg+2	0	Mg	24.305
-Mn	Mn+2	0	Mn	54.938
-Mn(+2)	Mn+2	0	Mn	
-Mn(+3)	Mn+3	0	Mn	
-Mn(+6)	MnO4-2	0	Mn	
-Mn(+7)	MnO4-	0	Mn	
-Mo	MoO4-2	0	Mo	95.94
-N	NH3	1	N	14.0067
-N(-3)	NH3	1	N	
-N(0)	N2	0	N	
-N(+3)	NO2-	0	N	
-N(+5)	NO3-	0	N	
-Na	Na+	0	Na	22.9898
-Ni	Ni+2	0	Ni	58.69
-O	H2O	0	O	15.994
-O(-2)	H2O	0	0	
-O(0)	O2	0	O	
-P	HPO4-2	2	P	30.9738
-P(5)	HPO4-2	2	P	
-S	SO4-2	0	SO4	32.066
-S(-2)	HS-	1	S	
-S(+2)	S2O3-2	0	S	
-S(+3)	S2O4-2	0	S	
-S(+4)	SO3-2	0	S	
-S(+5)	S2O5-2	0	S	
-S(+6)	SO4-2	0	SO4	
-S(+7)	S2O8-2	0	S	
-S(+8)	HSO5-	0	S	
-Sc	Sc+3	0	Sc	44.9559
-Si	SiO2	0	SiO2	28.0855
-Sm	Sm+3	0	Sm	150.36
-Sm(+2)	Sm+2	0	Sm	
-Sm(+3)	Sm+3	0	Sm	
-Th	Th+4	0	Th	232.0381
-Ti	Ti(OH)4	0	Ti	47.88
-U	UO2+2	0	U	238.0289
-U(+3)	U+3	0	U	
-U(+4)	U+4	0	U	
-U(+5)	UO2+	0	U	
-U(+6)	UO2+2	0	U	
-Zn	Zn+2	0	Zn	65.39
-
-SOLUTION_SPECIES
-
-#------------------
-# 31 basis species
-#------------------
-
-Al+3 = Al+3 
-	-llnl_gamma	9	
-	log_k		0
-	-delta_H	0		kJ/mol
-#	deltafH		-128.681	kcal/mol
-	-Vm   		-2.28 -17.1 10.9 -2.07 2.87 9 0 0 5.5e-3 1 # APP14, BH86
-
-B(OH)3 = B(OH)3 
-	-llnl_gamma	3	
-	log_k		0
-	-delta_H	0		kJ/mol
-#	deltafH		-256.82 	kcal/mol
-	-Vm 		7.0643 8.847 3.5844 -3.1451 -0.2 0 0 0 0 0 # SHS89
-
-Ca+2 = Ca+2 
-	-llnl_gamma	6	
-	log_k		0
-	-delta_H	0		kJ/mol
-#	deltafH		-129.8		kcal/mol
-	-Vm  		-0.3456 -7.252 6.149 -2.479 1.239 5 1.60 -57.1 -6.12e-3 1 # APP14
-
-Cl- = Cl- 
-	-llnl_gamma	3	
-	log_k		0
-	-delta_H	0		kJ/mol
-#	deltafH		-39.933		kcal/mol
-	-Vm		4.465 4.801 4.325 -2.847 1.748 0 -0.331 20.16 0 1 # APP14
-
-Co+2 = Co+2 
-	-llnl_gamma	6	
-	log_k		0
-	-delta_H	0		kJ/mol
-#	deltafH		-13.9		kcal/mol
-	-Vm -1.2252 -8.9356 5.3191 -2.4095 1.47690 0 0 0 0 0 # SSW+97
-
-CrO4-2 = CrO4-2 
-	-llnl_gamma	4	
-	log_k		0
-	-delta_H	0		kJ/mol
-#	deltafH		-210.6		kcal/mol
-	-Vm		5.4891 5.6223 3.5382 -3.0113 3.00240 0 0 0 0 0 # SSW+97
-
-Cu+2 = Cu+2 
-	-llnl_gamma	6	
-	log_k		0
-	-delta_H	0		kJ/mol
-#	deltafH		15.7		kcal/mol
-	-Vm		-1.13 -10.5 7.29 -2.35 1.61 6 9.78e-2 0 3.42e-3 1 # APP14
-
-e- = e-
-
-Eu+3 = Eu+3 
-	-llnl_gamma	5	
-	log_k		0
-	-delta_H	0		kJ/mol
-#	deltafH		-144.7		kcal/mol
-	-Vm		-3.1037 -15.3599 11.7871 -2.144 2.3161 0 0 0 0 0 # SH88
-
-Fe+2 = Fe+2 
-	-llnl_gamma	6	
-	log_k		0
-	-delta_H	0		kJ/mol
-#	deltafH		-22.05		kcal/mol
-	-Vm		-0.3255 -9.687 1.536 -2.379 0.3033 6 -4.21e-2 39.7 0 1 # APP14
-
-Gd+3 = Gd+3 
-	-llnl_gamma	5	
-	log_k		0
-	-delta_H	0		kJ/mol
-#	deltafH		-164.2		kcal/mol
-	-Vm		-2.9771 -15.0506 11.6656 -2.1568 2.3265 0 0 0 0 0 # SH88
-
-H+ = H+ 
-	-llnl_gamma	9	
-	log_k		0
-	-delta_H	0		kJ/mol
-#	deltafH		-0		kJ/mol
-
-HCO3- = HCO3- 
-	-llnl_gamma	4	
-	log_k		0
-	-delta_H	0		kJ/mol
-#	deltafH		-164.898	kcal/mol
-	-Vm		7.5621 1.1505 1.2346 -2.8266 1.27330 0 0 0 0 0 # SH88
-
-HPO4-2 = HPO4-2 
-	-llnl_gamma	4	
-	log_k		0
-	-delta_H	0		kJ/mol
-#	deltafH		-308.815	kcal/mol
-	-Vm		3.6315 1.0857 5.3233 -2.8239 3.33630 0 0 0 0 0 # SH88
-
-K+ = K+ 
-	-llnl_gamma	3	
-	log_k		0
-	-delta_H	0		kJ/mol
-#	deltafH		-60.27		kcal/mol
-	-Vm		3.322 -1.473 6.534 -2.712 9.06e-2 3.5 0 29.7 0 1 # APP14
-
-Li+ = Li+ 
-	-llnl_gamma	6	
-	log_k		0
-	-delta_H	0		kJ/mol
-#	deltafH		-66.552		kcal/mol
-	-Vm		-0.419 -0.069 13.16 -2.78 0.416 0 0.296 -12.4 -2.74e-3 1.26 # APP14, E68 
-
-Mg+2 = Mg+2 
-	-llnl_gamma	8	
-	log_k		0
-	-delta_H	0		kJ/mol
-#	deltafH		-111.367	kcal/mol
-	-Vm		-1.410 -8.6 11.13 -2.39 1.332 5.5 1.29 -32.9 -5.86e-3 1 # APP14
-
-Mn+2 = Mn+2 
-	-llnl_gamma	6	
-	log_k		0
-	-delta_H	0		kJ/mol
-#	deltafH		-52.724		kcal/mol
-	-Vm		-1.10 -8.03 4.08 -2.45 1.4 6 8.07 0 -1.51e-2 0.118 # APP14
-
-MoO4-2 = MoO4-2 
-	-llnl_gamma	4.5	
-	log_k		0
-	-delta_H	0		kJ/mol
-#	deltafH		-238.5		kcal/mol
-	-Vm		6.9651 2.7095 18.6617 -2.8909 3.07770 0 0 0 0 0 # SSW+97
-
-NH3 = NH3 
-	-llnl_gamma	3	
-	log_k		0
-	-delta_H	0		kJ/mol
-#	deltafH		-19.44		kcal/mol
-	-Vm		5.0911 2.797 8.6248 -2.8946 -7.690e-2 0 0 0 0 0 # SHS89
-
-Na+ = Na+ 
-	-llnl_gamma	4	
-	log_k		0
-	-delta_H	0		kJ/mol
-#	deltafH		-57.433		kcal/mol
-	-Vm		2.28 -4.38 -4.1 -0.586 0.09 4 0.3 52 -3.33e-3 0.566 # APP14
-
-Ni+2 = Ni+2 
-	-llnl_gamma	6	
-	log_k		0
-	-delta_H	0		kJ/mol
-#	deltafH		-12.9		kcal/mol
-	-Vm		-1.6942 -11.9181 10.4344 -2.2863 1.50670 0 0 0 0 0 # SH88
-
-H2O = H2O 
-	-llnl_gamma	3	
-        log_k		0
-	-delta_H	0		kJ/mol
-#	deltafH		-68.317		kcal/mol
-
-SO4-2 = SO4-2 
-	-llnl_gamma	4	
-	log_k		0
-	-delta_H	0		kJ/mol
-#	deltafH		-217.4		kcal/mol
-	-Vm		8.0 2.3 -46.04 6.245 3.82 0 0 0 0 1 # APP14
-
-Sc+3 = Sc+3 
-	-llnl_gamma	9	
-	log_k		0
-	-delta_H	0		kJ/mol
-#	deltafH		-146.8		kcal/mol
-	-Vm		-2.1109 -12.9294 10.817 -2.2444 2.5003 0 0 0 0 0 # SSW+97
-
-SiO2 = SiO2 
-	-llnl_gamma	3	
-	log_k		0
-	-delta_H	0		kJ/mol
-#	deltafH		-209.775	kcal/mol
-	-Vm		1.9 1.7 20 -2.7 0.12910 0 0 0 0 0 # SHS89
-
-Sm+3 = Sm+3 
-	-llnl_gamma	9	
-	log_k		0
-	-delta_H	0		kJ/mol
-#	deltafH		-165.2		kcal/mol
-	-Vm		-3.2065 -15.6108 11.8857 -2.1337 2.2955 0 0 0 0 0 # SH88
-
-Th+4 = Th+4 
-	-llnl_gamma	11	
-	log_k		0
-	-delta_H	0		kJ/mol
-#	deltafH		-183.8		kcal/mol
-	-Vm		-4.2886 -18.25 12.9154 -2.0244 3.70930 0 0 0 0 0 # SSW+97
-
-Ti(OH)4 = Ti(OH)4 
-	-llnl_gamma	3	
-	log_k		0
-#	deltafH		-0		kcal/mol
-	-Vm		7.366874 10.21009 1.152964 -3.201004 0.01498566 0 0 0 0 0 # Ste01
-
-UO2+2 = UO2+2 
-	-llnl_gamma	4.5	
-	log_k		0
-	-delta_H	0		kJ/mol
-#	deltafH		-1019		kJ/mol
-	-Vm 3.0256 -4.1084 15.3326 -2.6091 1.40990 0 0 0 0 0 # SSW+97
-
-Zn+2 = Zn+2 
-	-llnl_gamma	6	
-	log_k		0
-	-delta_H	0		kJ/mol
-#	deltafH		-36.66		kcal/mol
-	-Vm		-1.96 -10.4 14.3 -2.35 1.46 5 -1.43 24 1.67e-2 1.11 # APP14
-
-#-------------------
-# 40 Redox couples
-#-------------------
-
-2H2O = O2 + 4H+ + 4e-  
-	-CO2_llnl_gamma
-	log_k		-85.9951
-	-delta_H	559.543		kJ/mol
-#	deltafH		-2.9		kcal/mol
-	-analytic	38.0229 7.99407e-3 -2.7655e4 -1.4506e1 199838.45
-#	Range		0-350
-	-Vm		5.7889 6.3536 3.2528 -3.0417 -0.3943
-#	Extrapol	supcrt92
-#	Ref		SHS89
-
-SO4-2 + H+ = HS- + 2 O2  
-	-llnl_gamma	3.5    
-	log_k		-138.3169
-	-delta_H	869.226		kJ/mol
-#	deltafH		-3.85		kcal/mol
-	-analytic 2.6251e1 3.9525e-2 -4.5443e4 -1.1107e1 3.1843e5
-#	Range		0-350
-	-Vm		5.0119 4.9799 3.4765 -2.9849 1.44100
-#	Extrapol	supcrt92
-#	Ref		SH88
-
-.5 O2 + 2 HS- = S2-2 + H2O
-	-llnl_gamma	4.0    
-	log_k		33.2673
-#	deltafH		-0		kcal/mol
-	-analytic	0.21730e2 -0.12307e-2 0.10098e5 -0.88813e1 0.15757e3
-	-mass_balance	S(-2)2
-#	Range		0-350
-	-Vm 5.5797 5.8426 3.4536 -3.0205 3.10830
-#	Extrapol	supcrt92
-#	Ref		SH88
-
-2 H+ + 2 SO3-2  = S2O3-2 + O2 + H2O
-	-llnl_gamma	4.0    
-	log_k		-40.2906
-#	deltafH		-0		kcal/mol
-	-analytic	0.77679e2 0.65761e-1 -0.15438e5 -0.34651e2 -0.24092e3
-#	Range		0-350
-	-Vm		6.6685 12.4951 -7.7281 -3.2955 2.96940
-#	Extrapol	supcrt92
-#	Ref		SH88
-
-H+ + HCO3- + H2O = CH4 + 2 O2
-	-llnl_gamma	3.0    
-	log_k		-144.1412
-	-delta_H	863.599		kJ/mol
-#	deltafH		-21.01		kcal/mol
-	-analytic	-0.41698e2 0.36584e-1 -0.40675e5 0.93479e1 -0.63468e3
-#	Range		0-350
-	-Vm		6.7617 8.7279 2.3212 -3.1397 -0.31790
-#	Extrapol	supcrt92
-#	Ref		SH90
-
-2 H+ + 2 HCO3- + H2O = C2H6 + 3.5 O2
-	-llnl_gamma	3.0    
-	log_k		-228.6072
-#	deltafH		-0		kcal/mol
-	#analytic	-0.10777e2 0.72105e-1 -0.67489e5 -0.13915e2 -0.10531e4
-	-analytic	-491.3 1.148 -10004 0 0 -8.06e-4 # !!! Using CHNOSZ, discrepant with above expression unless the first term is -0.10777e2 instead of 0.10777e2
-#	Range		0-350
-	-Vm		8.75 13.1051 1.6258 -3.3207 -0.06270
-#	Extrapol	supcrt92
-#	Ref		SH90
-
-2 H+ + 2 HCO3- = C2H4 + 3 O2
-	-llnl_gamma	3.0
-	log_k		-254.5034
-	-delta_H	1446.6		kJ/mol
-#	deltafH		24.65		kcal/mol
-	#analytic	-0.30329e2 0.71187e-1 -0.73140e5
-	-analytic	6e-2 3.60e-2 -7.17e4
-#	Range		0-350
-	-Vm		7.856 12.6391 -1.8737 -3.3014 -0.4
-#	Extrapol	supcrt92
-#	Ref		SH90
-
-HCO3- + H+ = CO + H2O + 0.5 O2 
-	-llnl_gamma	3.0    
-	log_k		-41.7002
-	-delta_H	277.069		kJ/mol
-#	deltafH		-28.91		kcal/mol
-	-analytic	1.0028e2 4.6877e-2 -1.8062e4 -4.0263e1 3.8031e5
-#	Range		0-350
-	-Vm		6.2373 7.4498 2.8184 -3.0869 -0.37150
-#	Extrapol	supcrt92
-#	Ref		SM93
- 
-Cl- + 0.5 O2 = ClO-   
-	-llnl_gamma	4.0    
-	log_k		-15.1014
-	-delta_H	66.0361		kJ/mol
-#	deltafH		-25.6		kcal/mol
-	-analytic	6.1314e1 3.4812e-3 -6.0952e3 -2.3043e1 -9.5128e1
-#	Range		0-350
-	-Vm		2.3599 -2.0164 6.5356 -2.6955 1.47670
-#	Extrapol	supcrt92
-#	Ref		SSW+97, SH88
-
-O2 + Cl- = ClO2-   
-	-llnl_gamma	4.0    
-	log_k		-23.108
-	-delta_H	112.688		kJ/mol
-#	deltafH		-15.9		kcal/mol
-	-analytic	3.3638e0 -6.1675e-3 -4.9726e3 -2.0467e0 -2.5769e5
-#	Range		0-350
-	-Vm		5.2163 4.958 3.7949 -2.9839 1.2637
-#	Extrapol	supcrt92
-#	Ref		SSW+97, SH88
-
-1.5 O2 + Cl- = ClO3-   
-	-llnl_gamma	3.5    
-	log_k		-17.2608
-	-delta_H	81.3077		kJ/mol
-#	deltafH		-24.85		kcal/mol
-	-analytic	2.8852e1 -4.8281e-3 -4.6779e3 -1.0772e1 -2.0783e5
-#	Range		0-350
-	-Vm		7.1665 9.7172 1.9307 -3.1807 1.0418
-#	Extrapol	supcrt92
-#	Ref		SH88
-
-2 O2 + Cl- = ClO4-   
-	-llnl_gamma	3.5    
-	log_k		-15.7091
-	-delta_H	62.0194		kJ/mol
-#	deltafH		-30.91		kcal/mol
-	-analytic	7.0280e1 -6.8927e-5 -5.5690e3 -2.6446e1 -1.6596e5
-#	Range		0-350
-	-Vm 8.1411 15.5654 -7.8077 -3.4224 0.9699
-#	Extrapol	supcrt92
-#	Ref		SSW+97, SH88
-
-H+ + Co+2 + 0.25 O2 = Co+3 + 0.5 H2O 
-	-llnl_gamma	5.0    
-	log_k		-11.4845
-	-delta_H	10.3198		kJ/mol
-#	deltafH		22		kcal/mol
-	-analytic	-2.2827e1 -1.2222e-2 -7.2117e2 7.0306 -1.1247e1
-#	Range		0-350
-	-Vm		-2.8678 -14.7777 11.5439 -2.1680 2.6901
-#	Extrapol	supcrt92
-#	Ref		SSW+97, SH88
-
-4 H+ + CrO4-2 = Cr+2 + 2 H2O + O2 
-	-llnl_gamma	4.5    
-	log_k		-21.6373
-	-delta_H	153.829		kJ/mol
-#	deltafH		-34.3		kcal/mol
-	-analytic	6.9003e1 6.2884e-2 -6.9847e3 -3.4720e1 -1.0901e2
-#	Range		0-350
-	-Vm		-0.8036 -9.74 9.5688 -2.3762 1.4287 # SSW+97
-#	Extrapol	supcrt92, 64cri/cob
-#	Ref		SSW+97, 76del/hal differ by 2 log K at 0C, 0.7 log K at 300C 
-
-5 H+ + CrO4-2 = Cr+3 + 2.5 H2O + 0.75 O2 
-	-llnl_gamma	9.0    
-	log_k		8.3842
-	-delta_H	-81.0336	kJ/mol
-#	deltafH		-57		kcal/mol
-	-analytic	5.1963e1 6.0932e-2 5.4256e3 -3.2290e1 8.4645e1
-#	Range		0-350
-	-Vm		-2.7824 -14.5709 11.4661 -2.1765 2.7403
-#	Extrapol	supcrt92, 64cri/cob
-#	Ref		SSW+97, 76del/hal differ by 1.5 log K at 0C, 0.8 log K at 300C
- 
-Cu+2 + 0.5 H2O = Cu+ + H+ + 0.25 O2 
-	-llnl_gamma	4.0    
-	log_k		-18.7704
-	-delta_H	145.877		kJ/mol
-#	deltafH		17.132		kcal/mol
-	-analytic	3.7909e1 1.3731e-2 -8.1506e3 -1.3508e1 -1.2719e2
-#	Range		0-350
-	-Vm		0.807 -5.804 8.0165 -2.5390 0.40460
-#	Extrapol	supcrt92
-#	Ref		SSW+97, SH88
- 
-Eu+3 + 0.5 H2O = Eu+2 + H+ + 0.25 O2 
-	-llnl_gamma	4.5    
-	log_k		-27.5115
-	-delta_H	217.708		kJ/mol
-#	deltafH		-126.1		kcal/mol
-	-analytic	3.0300e1 1.4126e-2 -1.2319e4 -9.0585e0 1.5289e5
-#	Range		0-350
-	-Vm		0.0407 -7.6776 8.7578 -2.4615 1.0929
-#	Extrapol	supcrt92
-#	Ref		SSW+97, SH88
-
-H+ + Fe+2 + 0.25 O2 = Fe+3 + 0.5 H2O 
-	-llnl_gamma	9.0    
-	log_k		8.4899
-	-delta_H	-97.209		kJ/mol
-#	deltafH		-11.85		kcal/mol
-	-analytic	-1.7808e1 -1.1753e-2 4.7609e3 5.5866 7.4295e1
-#	Range		0-350
-	-Vm		-2.4256 -13.6961 11.1141 -2.2127 2.58120
-#	Extrapol	supcrt92
-#	Ref		SSW+97, SH88
- 
-H2O = H2 + 0.5 O2   
-	-CO2_llnl_gamma
-	log_k		-46.1066
-	-delta_H	275.588		kJ/mol
-#	deltafH		-1		kcal/mol
-	-analytic	6.6835e1 1.7172e-2 -1.8849e4 -2.4092e1 4.2501e5
-#	Range		0-350
-	-Vm		5.1427 4.7758 3.8729 -2.9764 -0.209
-#	Extrapol	supcrt92
-#	Ref		SHS89
-
-SO4-2 + H+ + 0.5 O2 = HSO5-  
-	-llnl_gamma	4.0    
-	log_k		-17.2865
-	-delta_H	140.038		kJ/mol
-#	deltafH		-185.38		kcal/mol
-	-analytic	5.9944e1 3.0904e-2 -7.7494e3 -2.4420e1 -1.2094e2
-#	Range		0-350
-	-Vm		8.9391 14.043 0.2349 -3.3594 0.86110
-#	Extrapol	supcrt92
-#	Ref		SSW+97, SH88
- 
-Mn+2 + H+ + 0.25 O2 = Mn+3 + 0.5 H2O 
-	-llnl_gamma	5.0    
-	log_k		-4.0811
-	-delta_H	-65.2892	kJ/mol
-#	deltafH		-34.895		kcal/mol
-	-analytic	3.8873e1 1.7458e-2 2.0757e3 -2.2274e1 3.2378e1
-#	Range		0-350
-	-Vm		-2.932 -14.934 11.6041 -2.1615 2.70250
-#	Extrapol	supcrt92, 64cri/cob
-#	Ref		SSW+97, 76mac match
-
-2 H2O + O2 + Mn+2 = MnO4-2 + 4 H+ 
-	-llnl_gamma	4.0    
-	log_k		-32.4146
-	-delta_H	151.703		kJ/mol
-#	deltafH		-156		kcal/mol
-	-analytic	-1.0407e1 -4.6464e-2 -1.0515e4 1.0943e1 -1.6408e2
-#	Range		0-350
-	-Vm		5.6596 6.0368 3.3786 -3.0285 2.98030
-#	Extrapol	supcrt92
-#	Ref		SSW+97, SH88
-
-2 NH3 + 1.5 O2 = N2 + 3 H2O  
-	-llnl_gamma	3.0    
-	log_k		116.4609
-	-delta_H	-687.08		kJ/mol
-#	deltafH		-2.495		kcal/mol
-	-analytic	-8.2621e1 -1.4671e-2 4.0068e4 2.9090e1 -2.5924e5
-#	Range		0-350
-	-Vm		6.2046 7.3685 2.8539 -3.0836 -0.34680
-#	Extrapol	supcrt92
-#	Ref		SHS89
-
-1.5 O2 + NH3 = NO2- + H+ + H2O 
-	-llnl_gamma	3.0    
-	log_k		+46.8653
-	-delta_H	-290.901	kJ/mol
-#	deltafH		-25		kcal/mol
-	-analytic	-1.7011e1 -3.3459e-2 1.3999e4 1.1078e1 -4.8255e4
-#	Range		0-350
-	-Vm		5.5864 5.859 3.4472 -3.0212 1.18470
-#	Extrapol	supcrt92
-#	Ref		SH88
-
-2 O2 + NH3 = NO3- + H+ + H2O 
-	-llnl_gamma	3.0    
-	log_k		62.1001
-	-delta_H	-387.045	kJ/mol
-#	deltafH		-49.429		kcal/mol
-	-analytic	-3.9468e1 -3.9697e-2 2.0614e4 1.8872e1 -2.1917e5
-#	Range		0-350
-	-Vm		7.3161 6.7824 -4.6838 -3.0594 1.09770
-#	Extrapol	supcrt92
-#	Ref		SH88
-
-2 H+ + 2 SO3-2 = S2O4-2 + .5 O2 + H2O
-	-llnl_gamma	5.0    
-	log_k		-25.2076
-#	deltafH		-0		kcal/mol
-	-analytic	-2.3172e2 2.0393e-3 -7.1011 8.3239e1 9.4155e-1
-#	Range		0-350
-	-Vm		6.6784 8.528 2.3917 -3.1314 2.87720
-#	Extrapol	supcrt92
-#	Ref		SSW+97
-
-2 SO3-2 + .5 O2 + 2 H+ = S2O6-2 + H2O
-	-llnl_gamma	4.0    
-	log_k		41.8289
-#	deltafH		-0		kcal/mol
-	-analytic	0.14458e3 0.61449e-1 0.71877e4 -0.58657e2 0.11211e3
-#	Range		0-350
-	-Vm		8.2257 12.3054 0.9087 -3.2876 2.75870
-#	Extrapol	supcrt92
-#	Ref		SSW+97
-
-2 SO3-2 + 1.5 O2 + 2 H+ = S2O8-2 + H2O
-	-llnl_gamma	4.0    
-	log_k		70.7489
-#	deltafH		-0		kcal/mol
-	-analytic	0.18394e3 0.60414e-1 0.13864e5 -0.71804e2 0.21628e3
-#	Range		0-350
-	-Vm		13.3622 24.8454 -4.0153 -3.8061 2.32810
-#	Extrapol	supcrt92
-#	Ref		SH88
-
-O2 + H+ + 3 HS- = S3-2 + 2 H2O
-	-llnl_gamma	4.0    
-	log_k		79.3915
-#	deltafH		-0		kcal/mol
-	-analytic	-0.51626e2 0.70208e-2 0.31797e5 0.11927e2 -0.64249e6
-	-mass_balance	S(-2)3
-#	Range		0-350
-	-Vm		6.7661 8.7396 2.315 -3.1403 2.97490
-#	Extrapol	supcrt92
-#	Ref		SH88
-
-3 SO3-2 + 4 H+ = S3O6-2 + .5 O2 + 2 H2O
-	-llnl_gamma	4.0    
-	log_k		-6.2316
-#	deltafH		-0		kcal/mol
-	-analytic	0.23664e3 0.12702 -0.10110e5 -0.99715e2 -0.15783e3
-#	Range		0-350
-	-Vm		8.4155 12.7691 0.7268 -3.3068 2.71310
-#	Extrapol	supcrt92
-#	Ref		SSW+97
-
-1.5 O2 + 2 H+ + 4 HS- = S4-2 + 3 H2O
-	-llnl_gamma	4.0    
-	log_k		125.2958
-#	deltafH		-0		kcal/mol
-	-analytic	0.20875e3 0.58133e-1 0.33278e5 -0.85833e2 0.51921e3
-	-mass_balance	S(-2)4
-#	Range		0-350
-	-Vm 7.9381 11.6012 1.1902 -3.2586 2.83900
-#	Extrapol	supcrt92
-#	Ref		SH88
-
-4 SO3-2 + 6 H+  = S4O6-2 + 1.5 O2 + 3 H2O
-	-llnl_gamma	4.0    
-	log_k		-38.3859
-#	deltafH		-0		kcal/mol
-	-analytic	0.32239e3 0.19555 -0.23617e5 -0.13729e3 -0.36862e3
-#	Range		0-350
-	-Vm		10.2672 17.2902 -1.0502 -3.4937 2.28050
-#	Extrapol	supcrt92
-#	Ref		SSW+97
-
-2 O2 + 3 H+ + 5 HS- = S5-2 + 4 H2O
-	-llnl_gamma	4.0    
-	log_k		170.9802
-#	deltafH		-0		kcal/mol
-	-analytic	0.30329e3 0.88033e-1 0.44739e5 -0.12471e3 0.69803e3
-	-mass_balance	S(-2)5
-#	Range		0-350
-	-Vm		9.1107 14.4645 0.0649 -3.3770 2.70510
-#	Extrapol	supcrt92
-#	Ref		SH88
-
-5 SO3-2 + 8 H+ = S5O6-2 + 2.5 O2 + 4 H2O
-	-llnl_gamma	4.0    
-	log_k		-99.4206
-#	deltafH		-0		kcal/mol
-	-analytic	0.42074e3 0.25833 -0.43878e5 -0.18178e3 -0.68480e3
-#	Range		0-350
-	-Vm		8.8725 13.8806 0.2986 -3.3527 2.60760
-#	Extrapol	supcrt92
-#	Ref		SSW+97
-
-H+ + HCO3- + HS- + NH3 = SCN- + 3 H2O
-	-llnl_gamma	3.5    
-	log_k		3.0070
-#	deltafH		-0		kcal/mol
-	-analytic	0.16539e3 0.49623e-1 -0.44624e4 -0.65544e2 -0.69680e2
-#	Range		0-350
-	-Vm		7.0244 9.3687 2.0708 -3.1662 1.10730
-#	Extrapol	supcrt92, 64cri/cob
-#	Ref		SSW+97, 92gre/fug match
-
-SO4-2 = SO3-2 + 0.5 O2   
-	-llnl_gamma	4.5    
-	log_k		-46.6244
-	-delta_H	267.985		kJ/mol
-#	deltafH		-151.9		kcal/mol
-	-analytic	-1.3771e1 6.5102e-4 -1.3330e4 4.7164 -2.0800e2
-#	Range		0-350
-	-Vm		2.4632 -1.7691 6.4494 -2.7058 3.321
-#	Extrapol	supcrt92
-#	Ref		SSW+97, SH88
-
-Sm+3 + 0.5 H2O = Sm+2 + H+ + 0.25 O2 
-	-llnl_gamma	4.5    
-	log_k		-47.9624
-	-delta_H	326.911		kJ/mol
-#	deltafH		-120.5		kcal/mol
-	-analytic	-1.0217e1 7.7548e-3 -1.6285e4 5.4711 9.1931e4
-#	Range		0-350
-	-Vm		-0.0353 -7.8592 8.8194 -2.454 1.1512
-#	Extrapol	supcrt92
-#	Ref		SSW+97, SH88
-
-UO2+2 + H+ = U+3 + 0.75 O2 + 0.5 H2O 
-	-llnl_gamma	5.0    
-	log_k		-64.8028
-	-delta_H	377.881		kJ/mol
-#	deltafH		-489.1		kJ/mol
-	-analytic	2.5133e1 6.4088e-3 -2.2542e4 -8.1423 3.4793e5
-#	Range		0-350
-	-Vm		-2.8438 -14.722 11.528 -2.1703 2.27520
-#	Extrapol	supcrt92, 64cri/cob
-#	Ref		SSW+97, 92gre/fug match
-
-2 H+ + UO2+2 = U+4 + H2O + 0.5 O2 
-	-llnl_gamma	5.5    
-	log_k		-33.9491
-	-delta_H	135.895		kJ/mol
-#	deltafH		-591.2		kJ/mol
-	-analytic	4.4837e1 1.0129e-2 -1.1787e4 -1.9194e1 4.6436e5
-#	Range		0-350
-	-Vm		-4.2836 -18.2319 12.8955 -2.0252 3.68350 # SSW+97
-#	Extrapol	supcrt92, 64cri/cob
-#	Ref		SSW+97, 92gre/fug match
-
-UO2+2 + 0.5 H2O = UO2+ + H+ + 0.25 O2 
-	-llnl_gamma	4.0    
-	log_k		-20.0169
-	-delta_H	133.759		kJ/mol
-#	deltafH		-1025.13	kJ/mol
-	-analytic	8.0480 9.5845e-3 -6.5994e3 -3.5515 -1.0298e2
-#	Range		0-350
-	-Vm		3.3767 0.4614 5.5725 -2.7980 0.63880 # SSW+97
-#	Extrapol	supcrt92, 64cri/cob
-#	Ref		SSW+97, 92gre/fug match
-
-#---------------------------
-# 156 other aqueous species
-#---------------------------
-
-2 CH3COOH + Al+3 = Al(CH3COO)2+ + 2 H+
-	-llnl_gamma	4.0    
-	log_k		-5.595
-	-delta_H	-46.8566	kJ/mol
-#	deltafH		-372.08		kcal/mol
-	-analytic	-4.2528e1 2.1431e-3 3.1658e2 1.1585e1 5.8604e5
-#	Range		0-350
-	-Vm		8.9971 14.1844 0.1805 -3.3653 1.39180
-#	Extrapol	supcrt92
-#	Ref		SK93, differ by 2.2 log K at 0C, 1 log K at 300C
- 
-2 H2O + Al+3 = AlO2- + 4 H+
-	-llnl_gamma	4.0    
-	log_k		-22.8833
-	-delta_H	180.899		kJ/mol
-#	deltafH		-222.079	kcal/mol
-	-analytic	1.0803e1 -3.4379e-3 -9.7391e3 0e0 0e0
-#	Range		0-350
-	-Vm		3.7221 3.9954 -1.5879 -2.9441 1.74180
-#	Extrapol	supcrt92
-#	Ref		SSW+97, 95pok/hel match
-
-H2O + Al+3 = AlOH+2 + H+
-	-llnl_gamma	4.5    
-	log_k		-4.9571
-	-delta_H	49.798		kJ/mol
-#	deltafH		-185.096	kcal/mol
-	-analytic	-2.6224e-1 8.8816e-3 -1.8686e3 -4.3195e-1 -2.9158e1
-#	Range		0-350
-	-Vm		-1.46 -11.4 10.2 -2.31 1.67 5.4 0 0 0 1 # APP14, BH86
-#	Extrapol	supcrt92
-#	Ref		SSW+97, 95pok/hel match
-
-B(OH)3 = BO2- + H+ + H2O
-	-llnl_gamma	4.0    
-	log_k		-9.2449
-	-delta_H	16.3302		kJ/mol
-#	deltafH		-184.6		kcal/mol
-	-analytic	-1.0500e2 -3.3447e-2 1.4706e3 4.0724e1 2.2978e1
-#	Range		0-350
-	-Vm		-2.2428 -6.2065 -6.3216 -2.5224 1.75950
-#	Extrapol	supcrt92
-#	Ref		SH88
- 
-HCO3- + H+ = CO2 + H2O
-	-CO2_llnl_gamma
-	log_k		6.3447
-	-delta_H	-9.7027		kJ/mol
-#	deltafH		-98.9		kcal/mol
-	-analytic	-1.0534e1 2.1746e-2 2.5216e3 7.9125e-1 3.9351e1
-#	Range		0-350
-	-Vm		6.2466 7.4711 2.8136 -3.0879 -0.1934
-#	Extrapol	supcrt92
-#	Ref		SSW01, SHS89
-
-HCO3- = CO3-2 + H+
-	-llnl_gamma	4.5    
-	log_k		-10.3288
-	-delta_H	14.6984		kJ/mol
-#	deltafH		-161.385	kcal/mol
-	-analytic	-6.9958e1 -3.3526e-2 -7.0846e1 2.8224e1 -1.0849
-#	Range		0-350
-	-Vm		2.8524 -3.9844 6.4142 -2.6143 3.39140
-#	Extrapol	supcrt92
-#	Ref		SH88
-
-NH3 + HCO3- = CN- + 2 H2O + 0.5 O2 
-	-llnl_gamma	3.0    
-	log_k		-56.0505
-	-delta_H	344.151		kJ/mol
-#	deltafH		36		kcal/mol
-	-analytic	-1.1174e1 3.8167e-3 -1.7063e4 4.5349e0 -2.6625e2
-#	Range		0-350
-	-Vm		5.4714 5.5813 3.5497 -3.0096 1.29000
-#	Extrapol	supcrt92
-#	Ref		SSW+97, SH88
-
-HCO3- + H+ = HCOOH + 0.5 O2
-	-llnl_gamma	3.0		# EQ3/6 data0.sup
-	log_k		-39.0524
-	-analytic	-16.6 0.041 -10000 0 0 -1.205e-5
-#	Range		0-350
-	-Vm		6.3957 7.7713 2.8318 -3.1002 -0.33
-#	Extrapol	supcrt92
-#	Ref		Sho95
-
-HCOOH = HCOO- + H+
-	-llnl_gamma	3.5		# EQ3/6 data0.sup
-	log_k		-3.752994
-	-analytic	-6.456 0.01694 0 0 0 -2.71e-5
-#	Range		0-350
-	-Vm		5.7842 4.7242 7.363 -2.9742 1.3003
-#	Extrapol	supcrt92
-#	Ref		Sho95
-
-2 HCO3- + 2 H+ = CH3COOH + 2 O2
-	-llnl_gamma	3.0		# EQ3/6 data0.sup
-	log_k		-141.99219
-	-analytic	-6.037 0.0104 -42362 0 0 3.604e-5
-#	Range		0-350
-	-Vm		11.6198 5.218 2.5088 -2.9946 -0.15
-#	Extrapol	supcrt92
-#	Ref		Sho95
-
-CH3COOH = CH3COO- + H+ 
-	-llnl_gamma	4.5         
-	log_k		-4.7572
-#	deltafH		-0		kcal/mol
-	-analytic	-0.96597e2 -0.34535e-1 0.19753e4 0.38593e2 0.30850e2
-#	Range		0-350
-	-Vm		7.7525 8.6996 7.5825 -3.1385 1.31820
-#	Extrapol	supcrt92
-#	Ref		Sho95
-
-2 NH3 + HCO3- + H+ = CO(NH2)2 + 2 H2O
-	-llnl_gamma	3.0		# EQ3/6 data0.sup
-	log_k		6.631821
-	-analytic	15.98 -4.41e-2 0 0 0 4.25e-5
-#	Range		0-350
-	-Vm		7.7158 7.3031 10.9353 -3.0808 -0.3006
-#	Extrapol	supcrt92
-#	Ref		SM93
-
-3 H+ + 3 HCO3- + H2O = C3H8 + 5 O2
-	-llnl_gamma	3.0		# thermo.com.V8.R6+.tdat
-	log_k		-363.088
-	-analytic	-8.04e2 1.877 0 0 0 -1.33e-3
-#	Range		0-350
-	-Vm		10.768 17.6785 -0.5878 -3.5097 -0.165
-#	Extrapol	supcrt92
-#	Ref		SH90
-
-H+ + HCO3- + H2O = CH3OH + 1.5 O2
-	-llnl_gamma	3.0		# EQ3/6 data0.sup
-	log_k		-117.9046
-	-analytic	-262.5446137 6.159125942e-1 0 0 0 -4.375362728e-4
-#	Range		0-350
-	-Vm		6.9383 5.5146 11.4018 -3.0069 -0.14760
-#	Extrapol	supcrt92
-#	Ref		SH90
-
-H2O + 2 HCO3- + 2 H+ = CH3CH2OH + 3 O2
-	-llnl_gamma	3.0		# EQ3/6 data0.sup
-	log_k		-224.1415
-	-analytic	-423.8 0.989 -10003 0 0 -6.93e-4
-#	Range		0-350
-	-Vm		9.2333 9.9581 12.1445 -3.1906 -0.2037
-#	Extrapol	supcrt92
-#	Ref		SH90
-
-HCO3- + H+ = CH2O + O2
-	-llnl_gamma	3.0		# EQ3/6 data0.sup
-	log_k		-86.57248
-	-analytic	-17.3 0.0404 -24072 0 0 -6.57e-6
-#	Range		0-350
-	-Vm		5.3113 5.3139 3.3901 -2.9986 -0.3984
-#	Extrapol	supcrt92
-#	Ref		SS93
-
-2 CH3COOH + Ca+2 = Ca(CH3COO)2 + 2 H+
-	-llnl_gamma	3.0    
-	log_k		-7.3814
-	-delta_H	-2.7196		kJ/mol
-#	deltafH		-362.65		kcal/mol
-	-analytic	-1.0320e1 4.0012e-3 -3.6281e3 2.4421 7.0175e5
-#	Range		0-350
-	-Vm		12.9911 23.9379 -3.6556 -3.7685 -0.03
-#	Extrapol	supcrt92
-#	Ref		SK93
- 
-Ca+2 + CH3COOH = CaCH3COO+ + H+
-	-llnl_gamma	4.0    
-	log_k		-3.8263
-	-delta_H	1.17152		kJ/mol
-#	deltafH		-245.62		kcal/mol
-	-analytic	-8.8826 3.1672e-3 -1.0764e3 2.0526 2.3599e5
-#	Range		0-350
-	-Vm		5.9002 6.6232 3.1505 -3.0527 0.36360
-#	Extrapol	supcrt92
-#	Ref		SK93
-
-HCO3- + Ca+2 = CaCO3 + H+
-	-llnl_gamma	3.0    
-	log_k		-7.0017
-	-delta_H	30.5767		kJ/mol
-#	deltafH		-287.39		kcal/mol
-	-analytic	2.3045e2 5.5350e-2 -8.5056e3 -9.1096e1 -1.3279e2
-#	Range		0-350
-	-Vm		-0.3907 -8.7325 9.1753 -2.4179 -0.038
-#	Extrapol	supcrt92
-#	Ref		SSH97
-
-Cl- + Ca+2 = CaCl+
-	-llnl_gamma	4.0    
-	log_k		-0.6956
-	-delta_H	2.02087		kJ/mol
-#	deltafH		-169.25		kcal/mol
-	-analytic	8.1498e1 3.8387e-2 -1.3763e3 -3.5968e1 -2.1501e1
-#	Range		0-350
-	-Vm		2.7148 -1.1497 6.1949 -2.7314 0.48620
-#	Extrapol	supcrt92
-#	Ref		SSH97 differ by 0.3 log K at 0C, 1.2 log K at 300C
-
-2 Cl- + Ca+2 = CaCl2
-	-llnl_gamma	3.0    
-	log_k		-0.6436
-	-delta_H	-5.8325		kJ/mol
-#	deltafH		-211.06		kcal/mol
-	-analytic	1.8178e2 7.6910e-2 -3.1088e3 -7.8760e1 -4.8563e1
-#	Range		0-350
-	-Vm		6.2187 7.4058 2.8322 -3.0851 -0.038
-#	Extrapol	supcrt92
-#	Ref		SSH97
- 
-SO4-2 + Ca+2 = CaSO4
-	-llnl_gamma	3.0    
-	log_k		2.1111
-	-delta_H	5.4392		kJ/mol
-#	deltafH		-345.9		kcal/mol
-	-analytic	2.8618e2 8.4084e-2 -7.6880e3 -1.1449e2 -1.2005e2
-#	Range		0-350
-	-Vm		2.7910 -.9666 6.1300 -2.7390 -.0010 # phreeqc.dat, SSH97
-#	Extrapol	supcrt92
-#	Ref		SSH97
-
-2 CH3COOH + Co+2 = Co(CH3COO)2 + 2 H+
-	-llnl_gamma	3.0    
-	log_k		-7.1468
-	-delta_H	-22.4262	kJ/mol
-#	deltafH		-251.46		kcal/mol
-	-analytic	-2.0661e1 2.9014e-3 -2.2146e3 5.1702 6.4968e5
-#	Range		0-350
-	-Vm		11.9141 21.312 -2.6321 -3.6599 3.49629
-#	Extrapol	supcrt92
-#	Ref		SK93
-
-3 CH3COOH + Co+2 = Co(CH3COO)3- + 3 H+
-	-llnl_gamma	4.0    
-	log_k		-11.281
-	-delta_H	-48.2415	kJ/mol
-#	deltafH		-373.73		kcal/mol
-	-analytic	6.3384e1 -4.0669e-3 -1.4715e4 -1.9518e1 2.1524e6
-#	Range		0-350
-	-Vm		20.3474 41.8989 -10.7127 -4.5110 1.47140
-#	Extrapol	supcrt92
-#	Ref		SK93
-
-Co+2 + CH3COOH = CoCH3COO+ + H+
-	-llnl_gamma	4.0    
-	log_k		-3.2985
-	-delta_H	-8.70272	kJ/mol
-#	deltafH		-132.08		kcal/mol
-	-analytic	-5.4858 1.9147e-3 -1.1292e3 9.0555e-1 2.8223e5
-#	Range		0-350
-	-Vm		5.0294 4.4992 3.9806 -2.9649 0.64720
-#	Extrapol	supcrt92
-#	Ref		SK93
-
-Co+2 + Cl- = CoCl+
-	-llnl_gamma	4.0    
-	log_k		0.1547
-	-delta_H	1.71962		kJ/mol
-#	deltafH		-53.422		kcal/mol
-	-analytic	1.5234e2 5.6958e-2 -3.3258e3 -6.3849e1 -5.1942e1
-#	Range		0-350
-	-Vm	1.8028 -3.3766 7.0702 -2.6394 0.71910
-#	Extrapol	supcrt92, 64cri/cob
-#	Ref		SSW+97, 74nau/ryz match
- 
-2 H+ + 2 CrO4-2 = Cr2O7-2 + H2O
-	-llnl_gamma	4.0    
-	log_k		14.5192
-	-delta_H	-13.8783	kJ/mol
-#	deltafH		-356.2		kcal/mol
-	-analytic	1.3749e2 6.5773e-2 -7.9472e2 -5.6525e1 -1.2441e1
-#	Range		0-350
-	-Vm		12.4303 22.568 -3.1161 -3.7119 2.12160
-#	Extrapol	supcrt92
-#	Ref		SSW+97, SH88
-
-2 CH3COOH + Cu+2 = Cu(CH3COO)2 + 2 H+
-	-llnl_gamma	3.0    
-	log_k		-5.8824
-	-delta_H	-25.899		kJ/mol
-#	deltafH		-222.69		kcal/mol
-	-analytic	-2.6689e1 1.8048e-3 -1.8244e3 7.7008 6.5408e5
-#	Range		0-350
-	-Vm		11.8801 21.2264 -2.5925 -3.6564 -0.03
-#	Extrapol	supcrt92
-#	Ref		SK93
-
-2 CH3COOH + Cu+ = Cu(CH3COO)2- + 2 H+
-	-llnl_gamma	4.0    
-	log_k		-9.2139
-	-delta_H	-19.5476	kJ/mol
-#	deltafH		-219.74		kcal/mol
-	-analytic	-3.2712e2 -5.9087e-2 1.1386e4 1.2017e2 1.7777e2
-#	Range		0-350
-	-Vm		15.0715 29.0205 -5.6592 -3.9786 1.06910
-#	Extrapol	supcrt92
-#	Ref		SK93
-
-3 CH3COOH + Cu+2 = Cu(CH3COO)3- + 3 H+
-	-llnl_gamma	4.0    
-	log_k		-9.3788
-	-delta_H	-53.2205	kJ/mol
-#	deltafH		-345.32		kcal/mol
-	-analytic	3.9475e1 -6.2867e-3 -1.3233e4 -1.0643e1 2.1121e6
-#	Range		0-350
-	-Vm		20.2654 41.7019 -10.6422 -4.5029 1.3408
-#	Extrapol	supcrt92
-#	Ref		SK93
- 
-Cu+ + CH3COOH = CuCH3COO + H+
-	-llnl_gamma	3.0    
-	log_k		-4.4274
-	-delta_H	-4.19237	kJ/mol
-#	deltafH		-99.97		kcal/mol
-	-analytic	6.3784 -4.5464e-4 -1.9995e3 -2.8359 2.7224e5
-#	Range		0-350
-	-Vm		7.3009 10.0483 1.7946 -3.1943 -0.03
-#	Extrapol	supcrt92
-#	Ref		SK93
-
-Cu+2 + CH3COOH = CuCH3COO+ + H+
-	-llnl_gamma	4.0    
-	log_k		-2.5252
-	-delta_H	-11.3805	kJ/mol
-#	deltafH		-103.12		kcal/mol
-	-analytic	-1.4930e1 5.1278e-4 -3.4874e2 4.3605 2.3504e5
-#	Range		0-350
-	-Vm		4.9722 4.362 4.029 -2.9592 0.56810
-#	Extrapol	supcrt92
-#	Ref		SK93
-
-2 CH3COOH + Eu+3 = Eu(CH3COO)2+ + 2 H+
-	-llnl_gamma	4.0    
-	log_k		-4.6912
-	-delta_H	-28.3257	kJ/mol
-#	deltafH		-383.67		kcal/mol
-	-analytic	-2.7589e1 1.5772e-3 -1.1008e3 7.9899 5.6652e5
-#	Range		0-350
-	-Vm		9.3029 14.9307 -0.1123 -3.3961 0.7384
-#	Extrapol	supcrt92
-#	Ref		SK93
-
-3 CH3COOH + Eu+3 = Eu(CH3COO)3 + 3 H+
-	-llnl_gamma	3.0    
-	log_k		-7.9824
-	-delta_H	-47.3629	kJ/mol
-#	deltafH		-504.32		kcal/mol
-	-analytic	-3.7470e1 1.9276e-3 -1.0318e3 9.7078 7.4558e5
-#	Range		0-350
-	-Vm		16.6413 32.8512 -7.1605 -4.137 -0.03
-#	Extrapol	supcrt92
-#	Ref		SK93
- 
-Eu+3 + CH3COOH = EuCH3COO+2 + H+
-	-llnl_gamma	4.5    
-	log_k		-1.9571
-	-delta_H	-14.5603	kJ/mol
-#	deltafH		-264.28		kcal/mol
-	-analytic	-1.5090e1 1.0352e-3 -6.4435e2 4.6225 3.1649e5
-#	Range		0-350
-	-Vm		2.75 -1.0666 6.169 -2.7348 1.5269
-#	Extrapol	supcrt92
-#	Ref		SK93
-
-HCO3- + Eu+3 = EuCO3+ + H+
-	-llnl_gamma	4.0    
-	log_k		-2.4057
-	-delta_H	90.7844		kJ/mol
-#	deltafH		-287.9		kcal/mol # OBIGT: -311.27 kcal/mol HSS95
-	-analytic	2.3548e2 5.3819e-2 -6.9908e3 -9.3137e1 -1.0915e2
-#	Range		0-350
-	-Vm		-0.9842 -10.1779 9.7343 -2.3581 1.2465
-#	Extrapol	supcrt92
-#	Ref		HSS95
-
-Eu+2 + Cl- = EuCl+
-	-llnl_gamma	4.0    
-	log_k		0.3819
-	-delta_H	8.50607		kJ/mol
-#	deltafH		-164		kcal/mol
-	-analytic	6.8695e1 3.7619e-2 -1.0809e3 -3.0665e1 -1.6887e1
-#	Range		0-350
-	-Vm		5.1742 4.8499 3.8487 -2.9794 0.2557
-#	Extrapol	supcrt92
-#	Ref		HSS95
-
-Eu+3 + Cl- = EuCl+2
-	-llnl_gamma	4.5    
-	log_k		0.3086
-	-delta_H	13.9453		kJ/mol
-#	deltafH		-181.3		kcal/mol
-	-analytic	7.9275e1 3.7878e-2 -1.7895e3 -3.4041e1 -2.7947e1
-#	Range		0-350
-	-Vm		-0.3777 -8.6968 9.1514 -2.4194 1.4671
-#	Extrapol	supcrt92
-#	Ref		HSS95
-
-2 Cl- + Eu+3 = EuCl2+
-	-llnl_gamma	4.0    
-	log_k		-0.0425
-	-delta_H	18.6857		kJ/mol
-#	deltafH		-220.1		kcal/mol # OBIGT: -204.6 kcal/mol HSS95
-	-analytic	2.1758e2 8.0336e-2 -5.5499e3 -9.0087e1 -8.6665e1
-#	Range		0-350
-	-Vm		9.1152 14.474 0.0641 -3.3773 -0.03
-#	Extrapol	supcrt92
-#	Ref		HSS95
-
-3 Cl- + Eu+3 = EuCl3
-	-llnl_gamma	3.0    
-	log_k		-0.4669
-	-delta_H	11.2926		kJ/mol
-#	deltafH		-261.8		kcal/mol
-	-analytic	4.2075e2 1.2890e-1 -1.1288e4 -1.7043e2 -1.7627e2
-#	Range		0-350
-	-Vm		6.2132 7.3881 2.8493 -3.0843 -0.03
-#	Extrapol	supcrt92
-#	Ref		HSS95
-
-3 Cl- + Eu+2 = EuCl3-
-	-llnl_gamma	4.0    
-	log_k		2.0253
-	-delta_H	-3.76978	kJ/mol
-#	deltafH		-246.8		kcal/mol
-	-analytic	1.1546e1 6.4683e-2 3.7299e3 -1.6672e1 5.8196e1
-#	Range		0-350
-	-Vm		13.946 26.2721 -4.579 -3.865 0.9527
-#	Extrapol	supcrt92
-#	Ref		HSS95
-
-4 Cl- + Eu+3 = EuCl4-
-	-llnl_gamma	4.0    
-	log_k		-0.8913
-	-delta_H	-9.90771	kJ/mol
-#	deltafH		-306.8		kcal/mol
-	-analytic	4.8122e2 1.3081e-1 -1.2950e4 -1.9302e2 -2.0222e2
-#	Range		0-350
-	-Vm		10.9946 19.066 -1.7473 -3.5671 1.787
-#	Extrapol	supcrt92
-#	Ref		HSS95
-
-4 Cl- + Eu+2 = EuCl4-2
-	-llnl_gamma	4.0    
-	log_k		2.8470
-	-delta_H	-19.9493	kJ/mol
-#	deltafH		-290.6		kcal/mol
-	-analytic	-1.2842e2 5.0789e-2 9.8815e3 3.3565e1 1.5423e2
-#	Range		0-350
-	-Vm		19.473 39.7656 -9.8784 -4.4228 2.4755
-#	Extrapol	supcrt92
-#	Ref		HSS95
-
-HPO4-2 + H+ + Eu+3 = EuH2PO4+2
-	-llnl_gamma	4.5    
-	log_k		9.4484
-	-delta_H	-17.0916	kJ/mol
-#	deltafH		-457.6		kcal/mol
-	-analytic	1.0873e2 6.3416e-2 2.7202e2 -4.8113e1 4.2122
-#	Range		0-350
-	-Vm		1.4946 -4.1236 7.3517 -2.6084 1.5372
-#	Extrapol	supcrt92
-#	Ref		HSS95
-
-HCO3- + Eu+3 = EuHCO3+2
-	-llnl_gamma	4.5    
-	log_k		1.6258
-	-delta_H	8.77803		kJ/mol
-#	deltafH		-307.5		kcal/mol
-	-analytic	3.9266e1 3.1608e-2 -9.8731e1 -1.8875e1 -1.5524
-#	Range		0-350
-	-Vm		0.4928 -6.572 8.3198 -2.5072 1.286
-#	Extrapol	supcrt92
-#	Ref		HSS95
-
-NO3- + Eu+3 = EuNO3+2
-	-llnl_gamma	4.5    
-	log_k		0.8745
-	-delta_H	-32.0955	kJ/mol
-#	deltafH		-201.8		kcal/mol
-	-analytic	1.7398e1 2.5467e-2 2.2683e3 -1.2810e1 3.5389e1
-#	Range		0-350
-	-Vm		1.2198 -4.7951 7.6178 -2.5807 1.6556
-#	Extrapol	supcrt92
-#	Ref		HSS95
-
-H2O + Eu+3 = EuO+ + 2 H+
-	-llnl_gamma	4.0    
-	log_k		-16.337
-	-delta_H	110.947		kJ/mol
-#	deltafH		-186.5		kcal/mol # OBIGT: -177.81 kcal/mol HSS95
-	-analytic	1.8876e2 3.0194e-2 -1.3836e4 -6.7770e1 -2.1595e2
-#	Range		0-350
-	-Vm		2.7458 -1.0743 6.1663 -2.7345 0.4322
-#	Extrapol	supcrt92
-#	Ref		HSS95
-
-2 H2O + Eu+3 = EuO2- + 4 H+
-	-llnl_gamma	4.0    
-	log_k		-34.5066
-	-delta_H	281.307		kJ/mol
-#	deltafH		-214.1		kcal/mol # OBIGT: -219.06 kcal/mol HSS95
-	-analytic	7.5244e1 3.7089e-4 -1.3587e4 -2.3859e1 -4.6713e5
-#	Range		0-350
-	-Vm		4.8468 4.0541 4.1548 -2.9465 1.1424
-#	Extrapol	supcrt92
-#	Ref		HSS95
-
-2 H2O + Eu+3 = EuO2H + 3 H+
-	-llnl_gamma	3.0    
-	log_k		-25.4173
-	-delta_H	222.313		kJ/mol
-#	deltafH		-228.2		kcal/mol
-	-analytic	3.6754e2 5.3868e-2 -2.4034e4 -1.3272e2 -3.7514e2
-#	Range		0-350
-	-Vm		4.8064 3.954 4.1968 -2.9424 -0.03
-#	Extrapol	supcrt92
-#	Ref		HSS95
- 
-H2O + Eu+3 = EuOH+2 + H+
-	-llnl_gamma	4.5    
-	log_k		-7.9075
-	-delta_H	78.0065		kJ/mol
-#	deltafH		-194.373	kcal/mol
-	-analytic	6.7691e1 1.2066e-2 -6.1871e3 -2.3617e1 -9.6563e1
-#	Range		0-350
-	-Vm		2.6569 -1.2969 6.2659 -2.7253 1.1815
-#	Extrapol	supcrt92
-#	Ref		HSS95
- 
-SO4-2 + Eu+3 = EuSO4+
-	-llnl_gamma	4.0    
-	log_k		3.6430
-	-delta_H	62.3416		kJ/mol
-#	deltafH		-347.2		kcal/mol # OBIGT: -357.2 kcal/mol HSS95
-	-analytic	3.0587e2 8.6208e-2 -9.0387e3 -1.2026e2 -1.4113e2
-#	Range		0-350
-	-Vm		1.4399 -4.2627 7.4184 -2.6027 0.779
-#	Extrapol	supcrt92
-#	Ref		HSS95
-
-2 CH3COOH + Fe+2 = Fe(CH3COO)2 + 2 H+
-	-llnl_gamma	3.0    
-	log_k		-7.0295
-	-delta_H	-20.2924	kJ/mol
-#	deltafH		-259.1		kcal/mol
-	-analytic	-2.9862e1 1.3901e-3 -1.6908e3 8.6283 6.0125e5
-#	Range		0-350
-	-Vm		12.1698 21.937 -2.8791 -3.6858 -0.038
-#	Extrapol	supcrt92
-#	Ref		SSH97, SK93
- 
-Fe+2 + CH3COOH = FeCH3COO+ + H+
-	-llnl_gamma	4.0    
-	log_k		-3.4671
-	-delta_H	-3.80744	kJ/mol
-#	deltafH		-139.06		kcal/mol
-	-analytic	-1.3781e1 9.6253e-4 -7.5310e2 4.0135 2.3416e5
-#	Range		0-350
-	-Vm		5.2246 4.9785 3.7863 -2.9848 0.57560
-#	Extrapol	supcrt92
-#	Ref		SSH97, SK93
-
-Fe+2 + Cl- = FeCl+
-	-llnl_gamma	4.0    
-	log_k		-0.1605
-	-delta_H	3.02503		kJ/mol
-#	deltafH		-61.26		kcal/mol
-	-analytic	8.2435e1 3.7755e-2 -1.4765e3 -3.5918e1 -2.3064e1
-#	Range		0-350
-	-Vm		2.1468 -2.5367 6.7401 -2.6741 0.7003
-#	Extrapol	supcrt92
-#	Ref		SSH97
-
-Fe+3 + Cl- = FeCl+2
-	-llnl_gamma	4.5    
-	log_k		-0.8108
-	-delta_H	36.6421		kJ/mol
-#	deltafH		-180.018	kJ/mol
-	-analytic	1.6186e2 5.9436e-2 -5.1913e3 -6.5852e1 -8.1053e1
-#	Range		0-350
-	-Vm		-0.7164 -9.5277 9.4878 -2.3851 0.17013 # SSH97
-#	Extrapol	supcrt92, 64cri/cob
-#	Ref		SSH97, WEP+82 differ by 2.7 log K at 0C, 1.2 log K at 300C
-
-2 Cl- + Fe+2 = FeCl2
-	-llnl_gamma	3.0    
-	log_k		-2.4541
-	-delta_H	6.46846		kJ/mol
-#	deltafH		-100.37		kcal/mol
-	-analytic	1.9171e2 7.8070e-2 -4.1048e3 -8.2292e1 -6.4108e1
-#	Range		0-350
-	-Vm		5.5057 5.665 3.5164 -3.0131 -0.038
-#	Extrapol	supcrt92
-#	Ref		SSH97 differ by 7.2 log K at 0C, 3.2 log K at 300C !! flag
- 
-H2O + Fe+2 = FeOH+ + H+
-	-llnl_gamma	4.0    
-	log_k		-9.5
-	-analytic	1.706e-1 0 -2.883e3
-#	Range		0-350
-	-Vm		-0.2561 -8.4039 9.0457 -2.4315 0.7003
-#	Extrapol	supcrt92
-#	Ref		SSW+97, Marion+03,08 match
- 
-H2O + Fe+3 = FeOH+2 + H+
-	-llnl_gamma	4.5    
-	log_k		-2.19
-#	deltafH		-0		kcal/mol
-	-analytic	5.300 0 -2.272e3
-#	Range		0-350
-	-Vm		-1.1562 -10.6009 9.9077 -2.3407 1.43820
-#	Extrapol	supcrt92
-#	Ref		SSW+97, Marion+08 match
- 
-2 CH3COOH + Gd+3 = Gd(CH3COO)2+ + 2 H+
-	-llnl_gamma	4.0    
-	log_k		-4.9625
-	-delta_H	-22.3426	kJ/mol
-#	deltafH		-401.74		kcal/mol
-	-analytic	-4.3124e1 1.2995e-4 -4.3494e2 1.3677e1 5.1224e5
-#	Range		0-350
-	-Vm		9.4165 15.2134 -0.2342 -3.4078 0.6223
-#	Extrapol	supcrt92
-#	Ref		SK93
-
-3 CH3COOH + Gd+3 = Gd(CH3COO)3 + 3 H+
-	-llnl_gamma	3.0    
-	log_k		-8.3489
-	-delta_H	-37.9907	kJ/mol
-#	deltafH		-521.58		kcal/mol
-	-analytic	-8.8296e1 -5.0939e-3 1.2268e3 2.8513e1 6.0745e5
-#	Range		0-350
-	-Vm		16.8116 33.2662 -7.3215 -4.1541 -0.03
-#	Extrapol	supcrt92
-#	Ref		SK93
-  
-Gd+3 + CH3COOH = GdCH3COO+2 + H+
-	-llnl_gamma	4.5    
-	log_k		-2.1037
-	-delta_H	-11.7152	kJ/mol
-#	deltafH		-283.1		kcal/mol
-	-analytic	-1.4118e1 1.6660e-3 -7.5206e2 4.2614 3.1187e5
-#	Range		0-350
-	-Vm		2.8605 -0.7945 6.0567 -2.7461 1.4477
-#	Extrapol	supcrt92
-#	Ref		SK93
-
-HCO3- + Gd+3 = GdCO3+ + H+
-	-llnl_gamma	4.0    
-	log_k		-2.479
-	-delta_H	89.9476		kJ/mol
-#	deltafH		-307.6		kcal/mol # OBIGT: -330.22 kcal/mol HSS95
-	-analytic	2.3628e2 5.4100e-2 -7.0746e3 -9.3413e1 -1.1046e2
-#	Range		0-350
-	-Vm		-0.953 -10.1036 9.7095 -2.3612 1.1729
-#	Extrapol	supcrt92
-#	Ref		HSS95
-
-Gd+3 + Cl- = GdCl+2
-	-llnl_gamma	4.5    
-	log_k		0.3086
-	-delta_H	14.7821		kJ/mol
-#	deltafH		-200.6		kcal/mol
-	-analytic	8.0750e1 3.8524e-2 -1.8591e3 -3.4621e1 -2.9034e1
-#	Range		0-350
-	-Vm		-0.263 -8.417 9.0425 -2.4309 1.4006
-#	Extrapol	supcrt92
-#	Ref		HSS95
-
-2 Cl- + Gd+3 = GdCl2+
-	-llnl_gamma	4.0    
-	log_k		-0.0425
-	-delta_H	21.1961		kJ/mol
-#	deltafH		-239		kcal/mol
-	-analytic	2.1754e2 8.0996e-2 -5.6121e3 -9.0067e1 -8.7635e1
-#	Range		0-350
-	-Vm		2.8492 -0.8272 6.0803 -2.7447 0.6305
-#	Extrapol	supcrt92
-#	Ref		HSS95
-
-3 Cl- + Gd+3 = GdCl3
-	-llnl_gamma	3.0    
-	log_k		-0.4669
-	-delta_H	15.895		kJ/mol
-#	deltafH		-280.2		kcal/mol
-	-analytic	4.1398e2 1.2829e-1 -1.1230e4 -1.6770e2 -1.7535e2
-#	Range		0-350
-	-Vm		6.3836 7.8028 2.6888 -3.1015 -0.03
-#	Extrapol	supcrt92
-#	Ref		HSS95
-
-4 Cl- + Gd+3 = GdCl4-
-	-llnl_gamma	4.0    
-	log_k		-0.8913
-	-delta_H	-1.53971	kJ/mol
-#	deltafH		-324.3		kcal/mol
-	-analytic	4.7684e2 1.3157e-1 -1.3068e4 -1.9118e2 -2.0405e2
-#	Range		0-350
-	-Vm		11.1317 19.3995 -1.8761 -3.5809 1.631
-#	Extrapol	supcrt92
-#	Ref		HSS95
-
-HPO4-2 + H+ + Gd+3 = GdH2PO4+2
-	-llnl_gamma	4.5    
-	log_k		9.4484
-	-delta_H	-14.9996	kJ/mol
-#	deltafH		-476.6		kcal/mol
-	-analytic	1.1058e2 6.4124e-2 1.3451e2 -4.8758e1 2.0660
-#	Range		0-350
-	-Vm		1.6048 -3.8632 7.2686 -2.6192 1.4574
-#	Extrapol	supcrt92
-#	Ref		HSS95
-
-HCO3- + Gd+3 = GdHCO3+2
-	-llnl_gamma	4.5    
-	log_k		1.6991
-	-delta_H	10.0332		kJ/mol
-#	deltafH		-326.7		kcal/mol
-	-analytic	4.1973e1 3.2521e-2 -2.3475e2 -1.9864e1 -3.6757
-#	Range		0-350
-	-Vm		0.6026 -6.3043 8.2153 -2.5183 1.2048
-#	Extrapol	supcrt92
-#	Ref		HSS95
- 
-NO3- + Gd+3 = GdNO3+2
-	-llnl_gamma	4.5    
-	log_k		0.4347
-	-delta_H	-25.8195	kJ/mol
-#	deltafH		-219.8		kcal/mol
-	-analytic	2.0253e1 2.6372e-2 1.8785e3 -1.3723e1 2.9306e1
-#	Range		0-350
-	-Vm		1.3205 -4.5535 7.5323 -2.5907 1.5475
-#	Extrapol	supcrt92
-#	Ref		HSS95
-
-H2O + Gd+3 = GdO+ + 2 H+
-	-llnl_gamma	4.0    
-	log_k		-16.337
-	-delta_H	113.039		kJ/mol
-#	deltafH		-205.5		kcal/mol # OBIGT: -196.63 kcal/mol HSS95
-	-analytic	2.0599e2 3.2521e-2 -1.4547e4 -7.4048e1 -2.2705e2
-#	Range		0-350
-	-Vm		2.8425 -0.8409 6.0801 -2.7441 0.3539
-#	Extrapol	supcrt92
-#	Ref		HSS95
-
-2 H2O + Gd+3 = GdO2- + 4 H+
-	-llnl_gamma	4.0    
-	log_k		-34.4333
-	-delta_H	283.817		kJ/mol
-#	deltafH		-233		kcal/mol # OBIGT: -237.73 kcal/mol HSS95
-	-analytic	1.2067e2 6.6276e-3 -1.5531e4 -4.0448e1 -4.3587e5
-#	Range		0-350
-	-Vm		5.0344 4.5111 3.9769 -2.9654 1.0495 -1
-#	Extrapol	supcrt92
-#	Ref		HSS95
-
-2 H2O + Gd+3 = GdO2H + 3 H+
-	-llnl_gamma	3.0    
-	log_k		-25.2707
-	-delta_H	224.405		kJ/mol
-#	deltafH		-247.2		kcal/mol
-	-analytic	3.6324e2 4.7938e-2 -2.4275e4 -1.2988e2 -3.7889e2
-#	Range		0-350
-	-Vm		5.0117 4.4582 3.9917 -2.9632 -0.03
-#	Extrapol	supcrt92
-#	Ref		HSS95
-
-H2O + Gd+3 = GdOH+2 + H+
-	-llnl_gamma	4.5    
-	log_k		-7.9075
-	-delta_H	79.9855		kJ/mol
-#	deltafH		-213.4		kcal/mol # OBIGT: 212.9 kcal/mol HSS95
-	-analytic	8.3265e1 1.4153e-2 -6.8229e3 -2.9301e1 -1.0649e2
-#	Range		0-350
-	-Vm		2.7389 -1.0936 6.1786 -2.7337 1.1
-#	Extrapol	supcrt92
-#	Ref		HSS95
- 
-SO4-2 + Gd+3 = GdSO4+
-	-llnl_gamma	4.0    
-	log_k		-3.687
-	-delta_H	20.0832		kJ/mol
-#	deltafH		-376.8		kcal/mol
-	-analytic	3.0783e2 8.6798e-2 -1.1246e4 -1.2109e2 -1.7557e2
-	#analytic	3.18e2 7.5e-2 -1.12e4 -1.21e2 -1.76e2
-#	Range		0-350
-	-Vm		1.4776 -4.1705 7.3822 -2.6065 0.7287
-#	Extrapol	supcrt92
-#	Ref		HSS95 differ by 7 log K at 0C, 3.7 log K at 300C !! flag
- 
-2 HPO4-2 + 2 H+ = H2P2O7-2 + H2O
-	-llnl_gamma	4.0    
-	log_k		12.0709
-	-delta_H	19.7192		kJ/mol
-#	deltafH		-544.6		kcal/mol
-	-analytic	1.4825e2 6.7021e-2 -2.8329e3 -5.9251e1 -4.4248e1
-#	Range		0-350
-	-Vm		9.0963 14.4299 0.076 -3.3754 2.62180
-#	Extrapol	supcrt92
-#	Ref		SSW+97, SH88
- 
-HPO4-2 + H+ = H2PO4-
-	-llnl_gamma	4.0    
-	log_k		7.2054
-	-delta_H	-4.20492	kJ/mol
-#	deltafH		-309.82		kcal/mol
-	-analytic	8.2149e1 3.4077e-2 -1.0431e3 -3.2970e1 -1.6301e1
-#	Range		0-350
-	-Vm		6.4875 8.0594 2.5823 -3.1122 1.3003
-#	Extrapol	supcrt92
-#	Ref		SH88
-
-HS- + H+ = H2S
-	-llnl_gamma	3.0    
-	log_k		6.9877
-	-delta_H	-21.5518	kJ/mol
-#	deltafH		-9.001		kcal/mol
-	-analytic	3.9283e1 2.8727e-2  1.3477e3 -1.8331e1  2.1018e1
-#	Range		0-350
-	-Vm		7.81 2.96 -0.46 # phreeqc.dat
-#	Extrapol	supcrt92	
-#	Ref		SSW01, SHS89
-
-3 H+ + 2 HPO4-2 = H3P2O7- + H2O
-	-llnl_gamma	4.0    
-	log_k		14.4165
-	-delta_H	21.8112		kJ/mol
-#	deltafH		-544.1		kcal/mol
-	-analytic	2.3157e2 1.0161e-1 -4.3723e3 -9.4050e1 -6.8295e1
-#	Range		0-350
-	-Vm		9.1292 14.5122 0.0398 -3.3788 0.8568
-#	Extrapol	supcrt92
-#	Ref		SSW+97, SH88
-
-2 H+ + HPO4-2 = H3PO4
-	-llnl_gamma	3.0    
-	log_k		9.3751
-	-delta_H	3.74468		kJ/mol
-#	deltafH		-307.92		kcal/mol
-	-analytic	1.8380e2 6.7320e-2 -3.7792e3 -7.3463e1 -5.9025e1
-#	Range		0-350
-	-Vm		8.2727 12.4182 0.8691 -3.2924 -0.22
-#	Extrapol	supcrt92
-#	Ref		SHS89
- 
-4 H+ + 2 HPO4-2 = H4P2O7 + H2O
-	-llnl_gamma	3.0    
-	log_k		15.9263
-	-delta_H	29.7226		kJ/mol
-#	deltafH		-2268.6		kJ/mol
-	-analytic	6.9026e2 2.4309e-1 -1.6165e4 -2.7989e2 -2.7475e2
-#	Range		0-350
-	-Vm		9.2975 14.9199 -0.113 -3.3957 -0.62920
-#	Extrapol	supcrt92, 69hel
-#	Ref		SSW+97, WEP+82
- 
-2 H2O + Al+3 = HAlO2 + 3 H+
-	-llnl_gamma	3.0    
-	log_k		-16.4329
-	-delta_H	144.704		kJ/mol
-#	deltafH		-230.73		kcal/mol
-	-analytic	4.2012e1 1.9980e-2 -7.7847e3 -1.5470e1 -1.2149e2
-#	Range		0-350
-	-Vm		3.5338 0.8485 5.4132 -2.8140 -0.03
-#	Extrapol	supcrt92
-#	Ref		SSW+97, 95pok/hel
- 
-H+ + CN- = HCN
-	-llnl_gamma	3.0    
-	log_k		9.2359
-	-delta_H	-43.5136	kJ/mol
-#	deltafH		25.6		kcal/mol
-	-analytic	1.0536e1 2.3105e-2 3.3038e3 -7.7786 5.1550e1
-#	Range		0-350
-	-Vm		8.0083 11.7705 1.1286 -3.2655 -0.1113
-#	Extrapol	supcrt92
-#	Ref		SM93
-
-H+ + Cl- = HCl
-	-llnl_gamma	3.0    
-	log_k		-0.67
-#	deltafH		-0		kcal/mol
-	-analytic	4.1893e2 1.1103e-1 -1.1784e4 -1.6697e2 -1.8400e2
-#	Range		0-350
-	-Vm		1.2547 -4.7177 7.6043 -2.5840 -0.7
-#	Extrapol	supcrt92, ?
-#	Ref		MS97, 87rua/sew match
- 
-H+ + CrO4-2 = HCrO4-
-	-llnl_gamma	4.0    
-	log_k		6.4944
-	-delta_H	2.9288		kJ/mol
-#	deltafH		-209.9		kcal/mol
-	-analytic	4.4944e1 3.2740e-2 1.8400e2 -1.9722e1 2.8578
-#	Range		0-350
-	-Vm		8.2211 12.2925 0.9174 -3.2871 0.923
-#	Extrapol	supcrt92
-#	Ref		SSW+97, SH88
-
-NO2- + H+ = HNO2
-	-llnl_gamma	3.0    
-	log_k		3.2206
-	-delta_H	-14.782		kJ/mol
-#	deltafH		-119.382	kJ/mol
-	-analytic	1.9653 -1.1603e-4 0 0 1.1569e5
-#	Range		0-350
-	-Vm		5.9151 6.659 3.1378 -3.0542 -0.1507
-#	Extrapol	supcrt92, 69hel
-#	Ref		SSW+97, WEP+82 match
-
-NO3- + H+ = HNO3
-	-llnl_gamma	3.0    
-	log_k		-1.3025
-	-delta_H	16.8155		kJ/mol
-#	deltafH		-45.41		kcal/mol
-	-analytic	9.9744e1 3.4866e-2 -3.0975e3 -4.0830e1 -4.8363e1
-#	Range		0-350
-	-Vm		7.1623 9.7063 1.9367 -3.1802 -0.3066
-#	Extrapol	supcrt92
-#	Ref		SSW+97, SHS89
-
-2 HPO4-2 + H+ = HP2O7-3 + H2O
-	-llnl_gamma	4.0    
-	log_k		5.4498
-	-delta_H	23.3326		kJ/mol
-#	deltafH		-2274.99	kJ/mol
-	-analytic	3.9159e2 1.5438e-1 -8.7071e3 -1.6283e2 -1.3598e2
-#	Range		0-350
-	-Vm		8.3302 12.5558 0.8208 -3.2980 4.647
-#	Extrapol	supcrt92, 64cri/cob
-#	Ref		SSW+97, WEP+82 differ by 0 log K at 0C, 4.7 log K at 300C
- 
-SO3-2 + H+ = HSO3-
-	-llnl_gamma	4.0    
-	log_k		7.2054
-	-delta_H	9.33032		kJ/mol
-#	deltafH		-149.67		kcal/mol
-	-analytic	5.5899e1 3.3623e-2 -5.0120e2 -2.3040e1 -7.8373
-#	Range		0-350
-	-Vm		6.7014 8.5816 2.3771 -0.31338 1.1233
-#	Extrapol	supcrt92
-#	Ref		SH88
-
-SO4-2 + H+ = HSO4-
-	-llnl_gamma	4.0    
-	log_k		1.9791
-	-delta_H	20.5016		kJ/mol
-#	deltafH		-212.5		kcal/mol
-	-analytic	4.9619e1 3.0368e-2 -1.1558e3 -2.1335e1 -1.8051e1
-#	Range		0-350
-	-Vm		8.2 9.2590  2.1108  -3.1618 1.1748  0 -0.3 15 0 1 # APP14
-#	Extrapol	supcrt92
-#	Ref		SH88
-
-SiO2 + H2O = HSiO3- + H+
-	-llnl_gamma	4.0    
-	log_k		-9.9525
-	-delta_H	25.991		kJ/mol
-#	deltafH		-271.88		kcal/mol
-	-analytic	6.4211e1 -2.4872e-2 -1.2707e4 -1.4681e1 1.0853e6
-#	Range		0-350
-	-Vm		2.9735 -0.5158 5.9467 -2.7575 1.5511
-#	Extrapol	supcrt92
-#	Ref		SSH97
- 
-2 CH3COOH + K+ = K(CH3COO)2- + 2 H+
-	-llnl_gamma	4.0    
-	log_k		-10.2914
-	-delta_H	-1.79912	kJ/mol
-#	deltafH		-292.9		kcal/mol
-	-analytic	-2.3036e2 -4.6369e-2 7.0305e3 8.4997e1 1.0977e2
-#	Range		0-350
-	-Vm		17.8481 35.7984 -8.3193 -4.2588 0.7097
-#	Extrapol	supcrt92
-#	Ref		SK93
-
-K+ + CH3COOH = KCH3COO + H+
-	-llnl_gamma	3.0    
-	log_k		-5.0211
-	-delta_H	4.8116		kJ/mol
-#	deltafH		-175.22		kcal/mol
-	-analytic	-2.6676e-1 -3.2675e-3 -1.7143e3 -7.1907e-3 1.7726e5
-#	Range		0-350
-	-Vm		17.8481 35.7984 -8.3193 -4.2588 0.7097
-#	Extrapol	supcrt92
-#	Ref		SK93
-
-K+ + Cl- = KCl
-	-llnl_gamma	3.0    
-	log_k		-1.4946
-	-delta_H	14.1963		kJ/mol
-#	deltafH		-96.81		kcal/mol
-	-analytic	1.3650e2 3.8405e-2 -4.4014e3 -5.4421e1 -6.8721e1
-#	Range		0-350
-	-Vm		6.9932 9.297 2.0889 -3.1633 -0.038
-#	Extrapol	supcrt92
-#	Ref		SSH97 
- 
-SO4-2 + K+ + H+ = KHSO4
-	-llnl_gamma	3.0    
-	log_k		0.8136
-	-delta_H	29.8319		kJ/mol
-#	deltafH		-270.54		kcal/mol
-	-analytic	1.2620e2 5.7349e-2 -3.3670e3 -5.3003e1 -5.2576e1
-#	Range		0-350
-	-Vm		9.1226 14.4964 0.0453 -3.3782 -0.001
-#	Extrapol	supcrt92
-#	Ref		SSH97
-
-SO4-2 + K+ = KSO4-
-	-llnl_gamma	4.0    
-	log_k		0.8796
-	-delta_H	2.88696		kJ/mol
-#	deltafH		-276.98		kcal/mol
-	-analytic	9.9073e1 3.7817e-2 -2.1628e3 -4.1297e1 -3.3779e1
-#	Range		0-350
-	-Vm		6.8 7.06 3.0 -2.07 1.1 0 0 0 0 1 # APP14
-#	Extrapol	supcrt92
-#	Ref		SSH97
-
-2 CH3COOH + Li+ = Li(CH3COO)2- + 2 H+
-	-llnl_gamma	4.0    
-	log_k		-9.2674
-	-delta_H	-24.7609	kJ/mol
-#	deltafH		-304.67		kcal/mol
-	-analytic	-3.3702e2 -6.0849e-2 1.1952e4 1.2359e2 1.8659e2
-#	Range		0-350
-	-Vm		16.3412 32.1211 -6.8785 -4.1068 1.2422
-#	Extrapol	supcrt92
-#	Ref		SK93
-
-Li+ + CH3COOH = LiCH3COO + H+
-	-llnl_gamma	3.0    
-	log_k		-4.4589
-	-delta_H	-6.64419	kJ/mol
-#	deltafH		-184.24		kcal/mol
-	-analytic	-3.8391 -7.3938e-4 -1.0829e3 3.4134e-1 2.1318e5
-#	Range		0-350
-	-Vm		8.388 12.6976 0.7639 -3.3038 -0.03
-#	Extrapol	supcrt92
-#	Ref		SK93
-
-Li+ + Cl- = LiCl
-	-llnl_gamma	3.0    
-	log_k		-1.5115
-	-delta_H	3.36812		kJ/mol
-#	deltafH		-105.68		kcal/mol
-	-analytic	1.2484e2 4.1941e-2 -3.2439e3 -5.1708e1 -5.0655e1
-#	Range		0-350
-	-Vm		5.5837 5.8554 3.4416 -3.021 -0.038
-#	Extrapol	supcrt92
-#	Ref		SSH97
-
-2 CH3COOH + Mg+2 = Mg(CH3COO)2 + 2 H+
-	-llnl_gamma	3.0    
-	log_k		-7.473
-	-delta_H	-23.8195	kJ/mol
-#	deltafH		-349.26		kcal/mol
-	-analytic	-4.3954e1 -3.1842e-4 -1.2033e3 1.3556e1 6.3058e5
-#	Range		0-350
-	-Vm		12.3982 22.4898 -3.0853 -3.7086 -0.03
-#	Extrapol	supcrt92
-#	Ref		SK93
- 
-Mg+2 + CH3COOH = MgCH3COO+ + H+
-	-llnl_gamma	4.0    
-	log_k		-3.4781
-	-delta_H	-8.42239	kJ/mol
-#	deltafH		-229.48		kcal/mol
-	-analytic	-2.3548e1 -1.6071e-3 -4.2228e2 7.7009 2.5981e5
-#	Range		0-350
-	-Vm		5.4981 5.6424 3.5341 -3.0122 0.7483
-#	Extrapol	supcrt92
-#	Ref		SK93
-
-Mg+2 + HCO3- = MgCO3 + H+
-	-llnl_gamma	3.0    
-	log_k		-7.3499
-	-delta_H	23.8279		kJ/mol
-#	deltafH		-270.57		kcal/mol
-	-analytic	2.3465e2 5.5538e-2 -8.3947e3 -9.3104e1 -1.3106e2
-#	Range		0-350
-	-Vm		-0.7355 -9.5745 9.5062 -2.3831 -0.038
-#	Extrapol	supcrt92
-#	Ref		SSH97
-
-Mg+2 + Cl- = MgCl+
-	-llnl_gamma	4.0    
-	log_k		-0.1349
-	-delta_H	-0.58576	kJ/mol
-#	deltafH		-151.44		kcal/mol
-	-analytic	4.3363e1 3.2858e-2 1.1878e2 -2.1688e1 1.8403
-#	Range		0-350
-	-Vm		2.223 -2.3505 6.6669 -2.6818 0.84490
-#	Extrapol	supcrt92
-#	Ref		SSH97
-
-SO4-2 + Mg+2 = MgSO4
-	-llnl_gamma	3.0    
-	log_k		2.4117
-	-delta_H	19.6051		kJ/mol
-#	deltafH		-1355.96	kJ/mol
-	-analytic	1.7994e2 6.4715e-2 -4.7314e3 -7.3123e1 -8.0408e1
-#	Range		0-350
-	-Vm		2.4 -0.97 6.1 -2.74 # APP14
-#	Extrapol	supcrt92, 69hel
-#	Ref		MS97, 82mar/smi match
-
-2 CH3COOH + Mn+2 = Mn(CH3COO)2 + 2 H+
-	-llnl_gamma	3.0    
-	log_k		-7.4547
-	-delta_H	-11.4893	kJ/mol
-#	deltafH		-287.67		kcal/mol
-	-analytic	-9.0558e-1 5.9656e-3 -4.3531e3 -1.1063 8.0323e5
-#	Range		0-350
-	-Vm		13.1542 24.3405 -3.8236 -3.7851 -0.03
-#	Extrapol	supcrt92
-#	Ref		SK93
-
-3 CH3COOH + Mn+2 = Mn(CH3COO)3- + 3 H+
-	-llnl_gamma	4.0    
-	log_k		-11.8747
-	-delta_H	-30.3591	kJ/mol
-#	deltafH		-408.28		kcal/mol
-	-analytic	-3.8531 -9.9140e-3 -1.2065e4 5.1424 2.0175e6
-#	Range		0-350
-	-Vm		21.6217 45.0124 -11.9409 -4.6397 1.15360
-#	Extrapol	supcrt92
-#	Ref		SK93
-
-Mn+2 + CH3COOH = MnCH3COO+ + H+
-	-llnl_gamma	4.0    
-	log_k		-3.5404
-	-delta_H	-3.07942	kJ/mol
-#	deltafH		-169.56		kcal/mol
-	-analytic	-1.4061e1 1.8149e-3 -8.6438e2 4.0354 2.5831e5
-#	Range		0-350
-	-Vm		6.0776 7.057 2.9786 -3.0706 0.4555
-#	Extrapol	supcrt92
-#	Ref		SK93
- 
-Mn+2 + Cl- = MnCl+
-	-llnl_gamma	4.0    
-	log_k		0.3013
-	-delta_H	18.3134		kJ/mol
-#	deltafH		-88.28		kcal/mol
-	-analytic	8.7072e1 4.0361e-2 -2.1786e3 -3.6966e1 -3.4022e1
-#	Range		0-350
-	-Vm		7.25 -1.08 -25.8 -2.73 3.99 5 0 0 0 1 # APP14
-#	Extrapol	supcrt92
-#	Ref		SSH97
-
-1.5 H2O + 1.25 O2 + Mn+2 = MnO4- + 3 H+
-	-llnl_gamma	3.5    
-	log_k		-20.2963
-	-delta_H	123.112		kJ/mol
-#	deltafH		-129.4		kcal/mol
-	-analytic	1.8544e1 -1.7618e-2 -6.7332e3 -3.3193 -2.4924e5
-#	Range		0-350
-	-Vm		7.8248 11.3277 1.2912 -3.2472 0.9248
-#	Extrapol	supcrt92
-#	Ref		SSW+97, SH88
-
-SO4-2 + Mn+2 = MnSO4
-	-llnl_gamma	3.0    
-	log_k		2.3529
-	-delta_H	14.1168		kJ/mol
-#	deltafH		-266.75		kcal/mol
-	-analytic	2.9448e2 8.5294e-2 -8.1366e3 -1.1729e2 -1.2705e2
-#	Range		0-350
-	-Vm		-1.31 -1.83 62.3 -2.7 # APP14
-#	Extrapol	supcrt92
-#	Ref		SSH97
- 
-2 CH3COOH + NH3 = NH4(CH3COO)2- + H+
-	-llnl_gamma	4.0    
-	log_k		-0.1928
-	-delta_H	-56.735		kJ/mol
-#	deltafH		-265.2		kcal/mol
-	-analytic	3.7137e1 -1.2242e-2 -8.4764e3 -8.4308 1.3883e6
-#	Range		0-350
-	-Vm		19.3685 39.509 -9.7736 -4.4122 0.6495
-#	Extrapol	supcrt92
-#	Ref		SK93
-
-NH3 + H+ = NH4+
-	-llnl_gamma	2.5    
-	log_k		9.2410
-	-delta_H	-51.9234	kJ/mol
-#	deltafH		-31.85		kcal/mol
-	-analytic	-1.4527e1 -5.0518e-3 3.0447e3 6.0865 4.7515e1
-#	Range		0-350
-	-Vm		3.8763 2.3448 8.5605 -2.8759 0.1502
-#	Extrapol	supcrt92
-#	Ref		SH88
-
-NH3 + CH3COOH = NH4CH3COO
-	-llnl_gamma	3.0    
-	log_k		4.6964
-	-delta_H	-48.911		kJ/mol
-#	deltafH		-147.23		kcal/mol
-	-analytic	1.4104e1 -4.3664e-3 -1.0746e3 -3.6999 4.1428e5
-#	Range		0-350
-	-Vm		11.2849 19.7719 -2.0187 -3.5963 -0.03
-#	Extrapol	supcrt92
-#	Ref		SK93
- 
-2 CH3COOH + Na+ = Na(CH3COO)2- + 2 H+
-	-llnl_gamma	4.0    
-	log_k		-9.9989
-	-delta_H	-11.5771	kJ/mol
-#	deltafH		-292.4		kcal/mol
-	-analytic	-2.9232e2 -5.5708e-2 9.6601e3 1.0772e2 1.5082e2
-#	Range		0-350
-	-Vm		16.2062 31.7884 -6.7416 -4.0930 0.9633
-#	Extrapol	supcrt92
-#	Ref		SK93
-
-Na+ + CH3COOH = NaCH3COO + H+
-	-llnl_gamma	3.0    
-	log_k		-4.8606
-	-delta_H	-0.029288	kJ/mol
-#	deltafH		-173.54		kcal/mol
-	-analytic	6.4833 -1.8739e-3 -2.0902e3 -2.6121 2.3990e5
-#	Range		0-350
-	-Vm		8.3514 12.6125 0.7884 -3.3003 -0.03
-#	Extrapol	supcrt92
-#	Ref		SK93
-
-Na+ + Cl- = NaCl
-	-llnl_gamma	3.0    
-	log_k		-0.777
-	-delta_H	5.21326		kJ/mol
-#	deltafH		-96.12		kcal/mol
-	-analytic	1.1398e2 3.6386e-2 -3.0847e3 -4.6571e1 -4.8167e1
-#	Range		0-350
-	-Vm		5.0364 4.5189 3.9669 -2.9658 -0.038
-#	Extrapol	supcrt92
-#	Ref		SSH97
-
-Na+ + HCO3- = NaHCO3
-	-llnl_gamma	3.0    
-	log_k		0.1541
-	-delta_H	-13.7741	kJ/mol
-#	deltafH		-944.007	kJ/mol
-	-analytic	-9.0668e1 -2.9866e-2 2.7947e3 3.6515e1 4.7489e1
-#	Range		0-200
-	-Vm		0.431 # APP14
-#	Extrapol	69hel
-#	Ref		WEP+82
-
-SiO2 + Na+ + H2O = NaHSiO3 + H+
-	-llnl_gamma	3.0    
-	log_k		-8.304
-	-delta_H	11.6524		kJ/mol
-#	deltafH		-332.74		kcal/mol
-	-analytic	3.6045e1 -9.0411e-3 -6.6605e3 -1.0447e1 5.8415e5
-#	Range		0-350
-	-Vm		3.4928 0.75 5.4483 -2.8100 -0.038
-#	Extrapol	supcrt92
-#	Ref		SSH97
-
-Na+ + H2O = NaOH + H+
-	-llnl_gamma	3.0    
-	log_k		-14.7948
-	-delta_H	53.6514		kJ/mol
-#	deltafH		-112.927	kcal/mol
-	-analytic	8.7326e1 2.3555e-2 -5.4770e3 -3.6678e1 -8.5489e1
-#	Range		0-350
-	-Vm		2.2338 -2.3287 6.6683 -2.6826 -0.03
-#	Extrapol	supcrt92
-#	Ref		SSW+97, 95pok/hel match
-
-2 CH3COOH + Ni+2 = Ni(CH3COO)2 + 2 H+
-	-llnl_gamma	3.0    
-	log_k		-7.1908
-	-delta_H	-25.8571	kJ/mol
-#	deltafH		-251.28		kcal/mol
-	-analytic	-2.9660e1 1.0643e-3 -1.0060e3 7.9358 5.2562e5
-#	Range		0-350
-	-Vm		11.1327 19.4031 -1.8801 -3.5810 -0.03
-#	Extrapol	supcrt92
-#	Ref		SK93
-
-3 CH3COOH + Ni+2 = Ni(CH3COO)3- + 3 H+
-	-llnl_gamma	4.0    
-	log_k		-11.3543
-	-delta_H	-53.6807	kJ/mol
-#	deltafH		-374.03		kcal/mol
-	-analytic	5.0850e1 -8.2435e-3 -1.3049e4 -1.5410e1 1.9704e6
-#	Range		0-350
-	-Vm		19.5212 39.8827 -9.9226 -4.4277 0.1603
-#	Extrapol	supcrt92
-#	Ref		SK93
-
-Ni+2 + CH3COOH = NiCH3COO+ + H+
-	-llnl_gamma	4.0    
-	log_k		-3.3278
-	-delta_H	-10.2508	kJ/mol
-#	deltafH		-131.45		kcal/mol
-	-analytic	-3.3110 1.6895e-3 -1.0556e3 2.7168e-2 2.6350e5
-#	Range		0-350
-	-Vm		4.3556 2.8512 4.6343 -2.8968 0.7287
-#	Extrapol	supcrt92
-#	Ref		SK93
-
-Ni+2 + Cl- = NiCl+
-	-llnl_gamma	4.0    
-	log_k		-0.9962
-	-delta_H	5.99567		kJ/mol
-#	deltafH		-51.4		kcal/mol
-	-analytic	9.5370e1 3.8521e-2 -2.1746e3 -4.0629e1 -3.3961e1
-#	Range		0-350
-	-Vm		1.1319 -5.0147 7.714 -2.5716 0.8111
-#	Extrapol	supcrt92
-#	Ref		SSH97
-
-H2O = OH- + H+
-	-llnl_gamma	3.5    
-	log_k		-13.9951
-	-delta_H	55.8146		kJ/mol
-#	deltafH		-54.977		kcal/mol
-	-analytic	-6.7506e1 -3.0619e-2 -1.9901e3 2.8004e1 -3.1033e1
-#	Range		0-350
-	-Vm		-9.66 28.5 80.0 -22.9 1.89 0 1.09 0 0 1 # APP14
-#	Extrapol	supcrt92
-#	Ref		SH88
-
-2 HPO4-2 = P2O7-4 + H2O
-	-llnl_gamma	4.0    
-	log_k		-3.7463
-	-delta_H	27.2256		kJ/mol
-#	deltafH		-2271.1		kJ/mol
-	-analytic	4.0885e2 1.3243e-1 -1.1373e4 -1.6727e2 -1.7758e2
-#	Range		0-350
-	-Vm		7.0687 9.4773 2.0273 -3.1707 6.9069
-#	Extrapol	supcrt92, 64cri/cob
-#	Ref		SSW+97, WEP+82 differ by 0.1 log K at 0C, 7 log K at 350C !! flag
- 
-HPO4-2 = PO4-3 + H+
-	-llnl_gamma	4.0    
-	log_k		-12.3218
-	-delta_H	14.7068		kJ/mol
-#	deltafH		-305.3		kcal/mol
-	-analytic	-7.6170e1 -3.3574e-2 1.3405e2 2.9658e1 2.1140
-#	Range		0-350
-	-Vm		-0.5258 -9.0576 9.2927 -2.4045 5.61140
-#	Extrapol	supcrt92
-#	Ref		SSW+97, SH88
- 
-2 H+ + 2 SO3-2 = S2O5-2 + H2O
-	-llnl_gamma	4.0    
-	log_k		9.5934
-#	deltafH		-0		kcal/mol
-	-analytic	0.12262e3 0.62883e-1 -0.18005e4 -0.50798e2 -0.28132e2
-#	Range		0-350
-	-Vm		7.3618 10.1945 1.7414 -3.2003 2.8343 # SSW+97
-#	Extrapol	supcrt92
-#	Ref		SSW+97, SH88
-
-2 H+ + SO3-2 = SO2 + H2O
-	-llnl_gamma	3.0    
-	log_k		9.0656
-	-delta_H	26.7316		kJ/mol
-#	deltafH		-77.194		kcal/mol
-	-analytic	9.4048e1 6.2127e-2 -1.1072e3 -4.0310e1 -1.7305e1
-#	Range		0-350
-	-Vm		6.9502 9.189 2.1383 -3.1589 -0.0559
-#	Extrapol	supcrt92
-#	Ref		SHS89
-
-2 CH3COOH + Sc+3 = Sc(CH3COO)2+ + 2 H+
-	-llnl_gamma	4.0    
-	log_k		-3.7237
-	-delta_H	-43.1789	kJ/mol
-#	deltafH		-389.32		kcal/mol
-	-analytic	-4.1862e1 -3.9443e-5 2.1444e2 1.2616e1 5.5442e5
-#	Range		0-350
-	-Vm		9.2794 14.8737 -0.0899 -3.3938 0.9706
-#	Extrapol	supcrt92
-#	Ref		SK93
-
-3 CH3COOH + Sc+3 = Sc(CH3COO)3 + 3 H+
-	-llnl_gamma	3.0    
-	log_k		-6.6777
-	-delta_H	-70.0402	kJ/mol
-#	deltafH		-511.84		kcal/mol
-	-analytic	-5.2525e1 1.6181e-3 7.5022e2 1.3988e1 7.3540e5
-#	Range		0-350
-	-Vm		16.5277 32.5748 -7.0539 -4.1255 -0.03
-#	Extrapol	supcrt92
-#	Ref		SK93
-
-Sc+3 + CH3COOH = ScCH3COO+2 + H+
-	-llnl_gamma	4.5    
-	log_k		-1.4294
-	-delta_H	-21.7568	kJ/mol
-#	deltafH		-268.1		kcal/mol
-	-analytic	-2.3400e1 1.3144e-4 1.1125e2 7.3527 3.0025e5
-#	Range		0-350
-	-Vm		2.7175 -1.1437 6.1937 -2.7316 1.7013
-#	Extrapol	supcrt92
-#	Ref		SK93
-
-2 CH3COOH + Sm+3 = Sm(CH3COO)2+ + 2 H+
-	-llnl_gamma	4.0    
-	log_k		-4.7132
-	-delta_H	-25.5224	kJ/mol
-#	deltafH		-403.5		kcal/mol
-	-analytic	-1.4192e1 2.1732e-3 -1.0267e3 2.9516 4.4389e5
-#	Range		0-350
-	-Vm		9.159 14.5839 0.0138 -3.3818 0.6644
-#	Extrapol	supcrt92
-#	Ref		SK93
-
-3 CH3COOH + Sm+3 = Sm(CH3COO)3 + 3 H+
-	-llnl_gamma	3.0    
-	log_k		-7.8798
-	-delta_H	-43.5554	kJ/mol
-#	deltafH		-523.91		kcal/mol
-	-analytic	-2.0765e1 1.1047e-3 -5.1181e2 3.4797 5.0618e5
-#	Range		0-350
-	-Vm		16.5088 32.5307 -7.0412 -4.1237 -0.03
-#	Extrapol	supcrt92
-#	Ref		SK93
- 
-Sm+3 + CH3COOH = SmCH3COO+2 + H+
-	-llnl_gamma	4.5    
-	log_k		-1.9205
-	-delta_H	-13.598		kJ/mol
-#	deltafH		-284.55		kcal/mol
-	-analytic	-1.1734e1 1.0889e-3 -5.1061e2 3.3317 2.6395e5
-#	Range		0-350
-	-Vm		2.6264 -1.3667 6.2827 -2.7224 1.4769
-#	Extrapol	supcrt92
-#	Ref		SK93
-
-Sm+3 + HCO3- = SmCO3+ + H+
-	-llnl_gamma	4.0    
-	log_k		-2.479
-	-delta_H	89.1108		kJ/mol
-#	deltafH		-308.8		kcal/mol # OBIGT: -331.34 kcal/mol HSS95
-	-analytic	2.3486e2 5.3703e-2 -7.0193e3 -9.2863e1 -1.0960e2
-#	Range		0-350
-	-Vm		-1.0455 -10.3293 9.798 -2.3519 1.1907
-#	Extrapol	supcrt92
-#	Ref		HSS95
-
-Sm+3 + Cl- = SmCl+2
-	-llnl_gamma	4.5    
-	log_k		0.3086
-	-delta_H	14.3637		kJ/mol
-#	deltafH		-201.7		kcal/mol
-	-analytic	9.4972e1 3.9428e-2 -2.4198e3 -3.9718e1 -3.7787e1
-#	Range		0-350
-	-Vm		-0.5006 -8.9988 9.2743 -2.4069 1.4192
-#	Extrapol	supcrt92
-#	Ref		HSS95
-
-2 Cl- + Sm+3 = SmCl2+
-	-llnl_gamma	4.0    
-	log_k		-0.0425
-	-delta_H	19.9409		kJ/mol
-#	deltafH		-240.3		kcal/mol
-	-analytic	2.5872e2 8.4154e-2 -7.2061e3 -1.0493e2 -1.1252e2
-#	Range		0-350
-	-Vm		2.5888 -1.4617 6.3276 -2.7185 0.6644
-#	Extrapol	supcrt92
-#	Ref		HSS95
-
-3 Cl- + Sm+3 = SmCl3
-	-llnl_gamma	3.0    
-	log_k		-0.3936
-	-delta_H	13.803		kJ/mol
-#	deltafH		-281.7		kcal/mol
-	-analytic	4.9535e2 1.3520e-1 -1.4325e4 -1.9720e2 -2.2367e2
-#	Range		0-350
-	-Vm		6.0808 7.0673 2.9692 -3.0711 -0.03
-#	Extrapol	supcrt92
-#	Ref		HSS95
-
-4 Cl- + Sm+3 = SmCl4-
-	-llnl_gamma	4.0    
-	log_k		-0.818
-	-delta_H	-5.30531	kJ/mol
-#	deltafH		-326.2		kcal/mol
-	-analytic	6.0562e2 1.4212e-1 -1.7982e4 -2.3782e2 -2.8077e2
-#	Range		0-350
-	-Vm		10.8148 18.6261 -1.5732 -3.5489 1.6917
-#	Extrapol	supcrt92
-#	Ref		HSS95
-
-Sm+3 + HPO4-2 + H+ = SmH2PO4+2
-	-llnl_gamma	4.5    
-	log_k		9.4484
-	-delta_H	-15.8364	kJ/mol
-#	deltafH		-477.8		kcal/mol
-	-analytic	1.2451e2 6.4959e-2 -3.9576e2 -5.3772e1 -6.2124
-#	Range		0-350
-	-Vm		1.3708 -4.4295 7.4801 -2.5958 1.4867
-#	Extrapol	supcrt92
-#	Ref		HSS95
-
-Sm+3 + HCO3- = SmHCO3+2
-	-llnl_gamma	4.5    
-	log_k		1.7724
-	-delta_H	9.19643		kJ/mol
-#	deltafH		-327.9		kcal/mol
-	-analytic	5.5520e1 3.3265e-2 -7.3142e2 -2.4727e1 -1.1430e1
-#	Range		0-350
-	-Vm		0.3694 -6.8727 8.4365 -2.4948 1.2366
-#	Extrapol	supcrt92
-#	Ref		HSS95
-
-Sm+3 + NO3- = SmNO3+2
-	-llnl_gamma	4.5    
-	log_k		0.8012
-	-delta_H	-29.1667	kJ/mol
-#	deltafH		-221.6		kcal/mol
-	-analytic	3.3782e1 2.7125e-2 1.5091e3 -1.8632e1 2.3537e1
-#	Range		0-350
-	-Vm		1.0908 -5.1124 7.7478 -2.5676 1.5897
-#	Extrapol	supcrt92
-#	Ref		HSS95
-
-Sm+3 + H2O = SmO+ + 2 H+
-	-llnl_gamma	4.0    
-	log_k		-16.4837
-	-delta_H	113.039		kJ/mol
-#	deltafH		-206.5		kcal/mol # OBIGT: -197.63 kcal/mol HSS95
-	-analytic	1.8554e2 3.0198e-2 -1.3791e4 -6.6588e1 -2.1526e2
-#	Range		0-350
-	-Vm		2.8115 -0.9157 6.1076 -2.741 0.3837
-#	Extrapol	supcrt92
-#	Ref		HSS95
-
-2 H2O + Sm+3 = SmO2- + 4 H+
-	-llnl_gamma	4.0    
-	log_k		-35.0197
-	-delta_H	285.909		kJ/mol
-#	deltafH		-233.5		kcal/mol # OBIGT: -238.22 kcal/mol HSS95
-	-analytic	1.3508e1 -8.3384e-3 -1.0325e4 -1.5506 -6.7392e5
-#	Range		0-350
-	-Vm		4.9642 4.3393 4.0456 -2.9583 1.0848
-#	Extrapol	supcrt92
-#	Ref		HSS95
-
-2 H2O + Sm+3 = SmO2H + 3 H+
-	-llnl_gamma	3.0    
-	log_k		-25.9304
-	-delta_H	226.497		kJ/mol
-#	deltafH		-247.7		kcal/mol
-	-analytic	3.6882e2 5.3761e-2 -2.4317e4 -1.3305e2 -3.7956e2
-#	Range		0-350
-	-Vm		4.9296 4.2552 4.0768 -2.9548 -0.03
-#	Extrapol	supcrt92
-#	Ref		HSS95
-
-Sm+3 + H2O = SmOH+2 + H+
-	-llnl_gamma	4.5    
-	log_k		-7.9808
-	-delta_H	79.1487		kJ/mol
-#	deltafH		-214.6		kcal/mol # OBIGT: -213.97 kcal/mol HSS95
-	-analytic	6.3793e1 1.1977e-2 -6.0852e3 -2.2198e1 -9.4972e1
-#	Range		0-350
-	-Vm		2.7076 -1.1676 6.2027 -2.7306 1.1289
-#	Extrapol	supcrt92
-#	Ref		HSS95
-
-Sm+3 + SO4-2 = SmSO4+
-	-llnl_gamma	4.0    
-	log_k		3.6430
-	-delta_H	20.0832		kJ/mol
-#	deltafH		-377.8		kcal/mol
-	-analytic	3.0597e2 8.6258e-2 -9.0231e3 -1.2032e2 -1.4089e2
-#	Range		0-350
-	-Vm		-1.3885 -4.3882 7.4678 -2.5975 0.7483
-#	Extrapol	supcrt92
-#	Ref		HSS95
- 
-UO2+2 + H2O = UO2OH+ + H+
-	-llnl_gamma	4.0    
-	log_k		-5.2073
-	-delta_H	43.1813		kJ/mol
-#	deltafH		-1261.66	kJ/mol
-	-analytic	3.4387e1 6.0811e-3 -3.3068e3 -1.2252e1 -5.1609e1
-#	Range		0-350
-	-Vm		4.764 3.8529 4.2318 -2.9382 0.4925 # SSB97
-#	Extrapol	supcrt92, 64cri/cob
-#	Ref		SSW+97, 92gre/fug match
-
-2 CH3COOH + Zn+2 = Zn(CH3COO)2 + 2 H+
-	-llnl_gamma	3.0    
-	log_k		-6.062
-	-delta_H	-11.0458	kJ/mol
-#	deltafH		-271.5		kcal/mol
-	-analytic	-2.2038e1 2.6133e-3 -2.7652e3 6.8501 6.7086e5
-#	Range		0-350
-	-Vm		11.7443 20.8978 -2.4707 -3.6429 -0.038
-#	Extrapol	supcrt92
-#	Ref		SSH97, SK93
-
-3 CH3COOH + Zn+2 = Zn(CH3COO)3- + 3 H+
-	-llnl_gamma	4.0    
-	log_k		-10.0715
-	-delta_H	25.355		kJ/mol
-#	deltafH		-378.9		kcal/mol
-	-analytic	3.5104e1 -6.1568e-3 -1.3379e4 -8.7697 2.0670e6
-#	Range		0-350
-	-Vm		20.0332 41.1373 -10.4257 -4.4796 1.2513
-#	Extrapol	supcrt92
-#	Ref		SSH97, SK93
-   
-Zn+2 + CH3COOH = ZnCH3COO+ + H+
-	-llnl_gamma	4.0    
-	log_k		-3.1519
-	-delta_H	-9.87424	kJ/mol
-#	deltafH		-155.12		kcal/mol
-	-analytic	-7.9367 2.8564e-3 -1.4514e3 2.5010 2.3343e5
-#	Range		0-350
-	-Vm		4.8484 4.06 4.1473 -2.9468 0.41
-#	Extrapol	supcrt92
-#	Ref		SSH97, SK93
- 
-Zn+2 + Cl- = ZnCl+
-	-llnl_gamma	4.0    
-	log_k		0.1986
-	-delta_H	43.317		kJ/mol
-#	deltafH		-66.24		kcal/mol
-	-analytic	1.1235e2 4.4461e-2 -4.1662e3 -4.5023e1 -6.5042e1
-#	Range		0-350
-	-Vm		14.8 -3.91 -105.7 -2.62 0.203 4 0 0 -5.05e-2 1 # APP14
-#	Extrapol	supcrt92
-#	Ref		SSH97
-
-2 Cl- + Zn+2 = ZnCl2
-	-llnl_gamma	3.0    
-	log_k		0.2507
-	-delta_H	31.1541		kJ/mol
-#	deltafH		-109.08		kcal/mol
-	-analytic	1.7824e2 7.5733e-2 -4.6251e3 -7.4770e1 -7.2224e1
-#	Range		0-350
-	-Vm		-10.1 4.57 241 -2.97 -1e-3 # APP14
-#	Extrapol	supcrt92
-#	Ref		SSH97
-
-3 Cl- + Zn+2 = ZnCl3-
-	-llnl_gamma	4.0    
-	log_k		-0.0198
-	-delta_H	22.5894		kJ/mol
-#	deltafH		-151.06		kcal/mol
-	-analytic	1.3889e2 7.4712e-2 -2.1527e3 -6.2200e1 -3.3633e1
-#	Range		0-350
-	-Vm		0.772 15.5 -0.349 -3.42 1.25 0 -7.77 0 0 1 # APP14
-#	Extrapol	supcrt92
-#	Ref		SSH97
-
-4 Cl- + Zn+2 = ZnCl4-2
-	-llnl_gamma	4.0    
-	log_k		0.8605
-	-delta_H	4.98733		kJ/mol
-#	deltafH		-195.2		kcal/mol
-	-analytic	8.4294e1 7.0021e-2 3.9150e2 -4.2664e1 6.0834
-#	Range		0-300
-	-Vm		28.42 28 -5.26 -3.94 2.67 0 0 0 4.62e-2 1 # APP14
-#	Extrapol	supcrt92
-#	Ref		SSH97?
- 
-Zn+2 + H2O = ZnOH+ + H+
-	-llnl_gamma	4.0    
-	log_k		-8.96
-#	deltafH		-0		kcal/mol
-	-analytic	-7.8600e-1 -2.9499e-4 -2.8673e3 6.1892e-1 -4.2576e1
-#	Range		25-300
-	-Vm		1.1499 -4.9677 7.6896 -2.5735 0.326
-#	Extrapol	supcrt92, ?
-#	Ref		SSW+97, 87bou/bar differ by 0.8 log K at 0C, 2.7 log K at 300C
- 
-Zn+2 + SO4-2 = ZnSO4
-	-llnl_gamma	3.0    
-	log_k		2.3062
-	-delta_H	15.277		kJ/mol
-#	deltafH		-1047.71	kJ/mol
-	-analytic	1.3640e2 5.1256e-2 -3.4422e3 -5.5695e1 -5.8501e1
-#	Range		0-200
-	-Vm		2.51 0 18.8 # APP14
-#	Extrapol	69hel
-#	Ref		WEP+82
- 
-PHASES
-
-#------------
-# 375 solids
-#------------
-
-[(6)(CB)(CB)S]
-	S + O2 = SO2
-	log_k		63.04
-	-analytic	137.16 -0.320465 0 0 0 0.000241
-#	Range		0-350
-	-Vm		16.5
-#	Extrapol	supcrt92
-#	Ref		R01, calculations and fit by N17
-
-[(aro)-O-(aro)]
-	O = 0.5 O2
-	log_k		-20.610681
-	-delta_H	30.240		kcal/mol
-	-analytic	-46.6 0.111 0 0 0 -7.99e-5
-#	Range		0-350
-	-Vm		-2.4
-#	Extrapol	supcrt92
-#	Ref		RH98
-
-Afwillite
-	Ca3Si2O4(OH)6 + 6 H+ = 2 SiO2 + 3 Ca+2 + 6 H2O
-	log_k		60.0452
-	-delta_H	-316.059	kJ/mol
-#	deltafH		-1143.31	kcal/mol
-	-analytic	1.8353e1 1.9014e-3 1.8478e4 -6.6311 -4.0227e5
-#	Range		0-300
-	-Vm		129.23 # thermo.com.V8.R6+.tdat
-#	Extrapol	Cp integration
-#	Ref		82sar/bar
-
-Akermanite
-	Ca2MgSi2O7 + 6 H+ = Mg+2 + 2 Ca+2 + 2 SiO2 + 3 H2O
-	log_k		45.3190
-	-delta_H	-288.575	kJ/mol
-#	deltafH		-926.497	kcal/mol
-	-analytic	-4.8295e1 -8.5613e-3 2.0880e4 1.3798e1 -7.1975e5
-#	Range		0-350
-	-Vm		92.81
-#	Extrapol	supcrt92
-#	Ref		HDN+78
-
-Al
-	Al + 3 H+ + 0.75 O2 = Al+3 + 1.5 H2O
-	log_k		149.9292
-	-delta_H	-958.059	kJ/mol
-#	deltafH		0		kJ/mol
-	-analytic	-1.8752e2 -4.6187e-2 5.7127e4 6.6270e1 -3.8952e5
-#	Range		0-300
-	-Vm		9.99 # thermo.com.V8.R6+.tdat
-#	Extrapol	Cp integration
-#	Ref		CWM89
-
-Al2(SO4)3
-	Al2(SO4)3 = 2 Al+3 + 3 SO4-2
-	log_k		19.0535
-	-delta_H	-364.566	kJ/mol
-#	deltafH		-3441.04	kJ/mol
-	-analytic	-6.1001e2 -2.4268e-1 2.9194e4 2.4383e2 4.5573e2
-#	Range		0-300
-	-Vm		126.25 # thermo.com.V8.R6+.tdat
-#	Extrapol	Cp integration
-#	Ref		RHF79
-
-Alabandite
-	MnS + H+ = HS- + Mn+2
-	log_k		-0.3944
-	-delta_H	-23.3216	kJ/mol
-#	deltafH		-51		kcal/mol
-	-analytic	-1.5515e2 -4.8820e-2 4.9049e3 6.1765e1 7.6583e1
-#	Range		0-350
-	-Vm		21.46
-#	Extrapol	supcrt92
-#	Ref		HDN+78
-
-Albite
-	NaAlSi3O8 + 4 H+ = Al+3 + Na+ + 2 H2O + 3 SiO2
-	log_k		2.7645
-	-delta_H	-51.8523	kJ/mol
-#	deltafH		-939.68		kcal/mol
-	-analytic	-1.1694e1 1.4429e-2 1.3784e4 -7.2866 -1.6136e6
-#	Range		0-350
-	-Vm		100.25
-#	Extrapol	supcrt92
-#	Ref		HDN+78
-
-Albite_high
-	NaAlSi3O8 + 4 H+ = Al+3 + Na+ + 2 H2O + 3 SiO2
-	log_k		4.0832
-	-delta_H	-62.8562	kJ/mol
-#	deltafH		-937.05		kcal/mol
-	-analytic	-1.8957e1 1.3726e-2 1.4801e4 -4.9732 -1.6442e6
-#	Range		0-350
-	-Vm		100.25
-#	Extrapol	supcrt92
-#	Ref		HDN+78
-
-Albite_low
-	NaAlSi3O8 + 4 H+ = Al+3 + Na+ + 2 H2O + 3 SiO2
-	log_k		2.7645
-	-delta_H	-51.8523	kJ/mol
-#	deltafH		-939.68		kcal/mol
-	-analytic	-1.2860e1 1.4481e-2 1.3913e4 -6.9417 -1.6256e6
-#	Range		0-350
-	-Vm		100.25
-#	Extrapol	supcrt92
-#	Ref		HDN+78
-
-Alum-K
-	KAl(SO4)2:12H2O = Al+3 + K+ + 2 SO4-2 + 12 H2O
-	log_k		-4.8818
-	-delta_H	14.4139		kJ/mol
-#	deltafH		-1447		kcal/mol
-	-analytic	-8.8025e2 -2.5706e-1 2.2399e4 3.5434e2 3.4978e2
-#	Range		0-300
-	-Vm		269.54 # Marion+09
-#	Extrapol	Cp integration
-#	Ref		73bar/kna 
-
-Alunite
-	KAl3(OH)6(SO4)2 + 6 H+ = K+ + 2 SO4-2 + 3 Al+3 + 6 H2O
-	log_k	-0.3479
-	-delta_H	-231.856	kJ/mol
-#	deltafH		-1235.6		kcal/mol
-	-analytic	-6.8581e2 -2.2455e-1 2.6886e4 2.6758e2 4.1973e2
-#	Range		0-350
-	-Vm		205.40 # thermo.com.V8.R6+.tdat
-#	Extrapol	supcrt92
-#	Ref		HDN+78
-
-Amesite-14A
-	Mg4Al4Si2O10(OH)8 + 20 H+ = 2 SiO2 + 4 Al+3 + 4 Mg+2 + 14 H2O
-	log_k		75.4571
-	-delta_H	-797.098	kJ/mol
-#	deltafH		-2145.67	kcal/mol
-	-analytic	-5.4326e2 -1.4144e-1 5.4150e4 1.9361e2 8.4512e2
-#	Range		0-300
-	-Vm		205.4
-#	Extrapol	Cp integration
-#	Ref		78wol
-
-Analcime
-	Na.96Al.96Si2.04O6:H2O + 3.84 H+ = 0.96 Al+3 + 0.96 Na+ + 2.04 SiO2 + 2.92 H2O
-	log_k		6.1396
-	-delta_H	-75.844		kJ/mol
-#	deltafH		-3296.86	kJ/mol
-	-analytic	-6.8694 6.6052e-3 9.8260e3 -4.8540 -8.8780e5
-#	Range		0-350
-	-Vm		97.1 # 96.8 in thermo.com.V8.R6+.tdat
-#	Extrapol	supcrt92, Cp integration
-#	Ref		HDN+78, 82joh/flo match but differ from Wilson+06 by 1 log K at 0C, 0 log K a 300C
-
-Andalusite
-	Al2SiO5 + 6 H+ = SiO2 + 2 Al+3 + 3 H2O
-	log_k		15.9445
-	-delta_H	-235.233	kJ/mol
-#	deltafH		-615.866	kcal/mol
-	-analytic	-7.1115e1 -3.2234e-2 1.2308e4 2.2357e1 1.9208e2
-#	Range		0-350
-	-Vm		51.53
-#	Extrapol	supcrt92
-#	Ref		HDN+78 differ by 1.6 log K at 0C, 0.5 log K at 350C
-
-Andradite
-	Ca3Fe2(SiO4)3 + 12 H+ = 2 Fe+3 + 3 Ca+2 + 3 SiO2 + 6 H2O
-	log_k		33.3352
-	-delta_H	-301.173	kJ/mol
-#	deltafH		-1380.35	kcal/mol
-	-analytic	1.3884e1 -2.3886e-2 1.5314e4 -8.1606 -4.2193e5
-#	Range		0-350
-	-Vm		131.85
-#	Extrapol	supcrt92
-#	Ref		HDN+78
-
-Anhydrite
-	CaSO4 = Ca+2 + SO4-2
-	log_k		-4.3064
-	-delta_H	-18.577		kJ/mol
-#	deltafH		-342.76		kcal/mol
-	-analytic	-2.0986e2 -7.8823e-2 5.0969e3 8.5642e1 7.9594e1
-#	Range		0-350
-	-Vm		45.94 # thermo.com.V8.R6+.tdat
-#	Extrapol	supcrt92
-#	Ref		HDN+78
-
-Annite
-	KFe3AlSi3O10(OH)2 + 10 H+ = Al+3 + K+ + 3 Fe+2 + 3 SiO2 + 6 H2O
-	log_k		29.4693
-	-delta_H	-259.964	kJ/mol
-#	deltafH		-1232.19	kcal/mol
-	-analytic	-4.0186e1 -1.4238e-2 1.8929e4 7.9859e0 -8.4343e5
-#	Range		0-350
-	-Vm		154.32
-#	Extrapol	supcrt92
-#	Ref		HDN+78
-
-Anorthite
-	CaAl2(SiO4)2 + 8 H+ = Ca+2 + 2 Al+3 + 2 SiO2 + 4 H2O
-	log_k		26.5780
-	-delta_H	-303.039	kJ/mol
-#	deltafH		-1007.55	kcal/mol
-	-analytic	3.9717e-1 -1.8751e-2 1.4897e4 -6.3078 -2.3885e5
-#	Range		0-350
-	-Vm		100.79
-#	Extrapol	supcrt92
-#	Ref		HDN+78
-
-Anthophyllite
-	Mg7Si8O22(OH)2 + 14 H+ = 7 Mg+2 + 8 H2O + 8 SiO2
-	log_k		66.7965
-	-delta_H	-483.486	kJ/mol
-#	deltafH		-2888.75	kcal/mol
-	-analytic	-1.2865e2 1.9705e-2 5.4853e4 1.9444e1 -3.8080e6
-#	Range		0-350
-	-Vm		264.4
-#	Extrapol	supcrt92
-#	Ref		HDN+78
-
-Antigorite
-	Mg48Si34O85(OH)62 + 96 H+ = 34 SiO2 + 48 Mg+2 + 79 H2O 
-	log_k		477.1943
-	-delta_H	-3364.43	kJ/mol
-#	deltafH		-17070.9	kcal/mol
-	-analytic	-8.1630e2 -6.7780e-2 2.5998e5 2.2029e2 -9.3275e6
-#	Range		0-350
-	-Vm		1749.13
-#	Extrapol	supcrt92
-#	Ref		HDN+78
-
-Aragonite
-	CaCO3 + H+ = Ca+2 + HCO3-
-	log_k		1.9931
-	-delta_H	-25.8027	kJ/mol
-#	deltafH		-288.531	kcal/mol
-	-analytic	-1.4934e2 -4.8043e-2 4.9089e3 6.0284e1 7.6644e1
-#	Range		0-325
-	-Vm		34.15 # thermo.com.V8.R6+.tdat
-#	Extrapol	supcrt92
-#	Ref		HDN+78
-
-Arcanite
-	K2SO4 = SO4-2 + 2 K+
-	log_k		-1.8008
-	-delta_H	23.836		kJ/mol
-#	deltafH		-1437.78	kJ/mol
-	-analytic	-1.6428e2 -6.7762e-2 1.9879e3 7.1116e1 3.1067e1
-#	Range		0-300
-	-Vm		65.50 # Marion+05
-#	Extrapol	Cp integration
-#	Ref		RHF79
-
-Artinite
-	Mg2CO3(OH)2:3H2O + 3 H+ = HCO3- + 2 Mg+2 + 5 H2O
-	log_k		19.6560
-	-delta_H	-130.432	kJ/mol
-#	deltafH		-698.043	kcal/mol
-	-analytic	-2.8614e2 -6.7344e-2 1.5230e4 1.1104e2 2.3773e2
-#	Range		0-350
-	-Vm		96.9 # 97.85 Webmineral.com
-#	Extrapol	supcrt92
-#	Ref		HDN+78
-
-Atacamite
-	Cu4Cl2(OH)6 + 6 H+ = 2 Cl- + 4 Cu+2 + 6 H2O
-	log_k		14.2836
-	-delta_H	-132.001	kJ/mol
-#	deltafH		-1654.43	kJ/mol
-	-analytic	-2.6623e2 -4.8121e-2 1.5315e4 9.8395e1 2.6016e2
-#	Range		0-200
-	-Vm		56.80 # Webmineral.com
-#	Extrapol	Constant H approx
-#	Ref		87woo/gar
-
-Azurite
-	Cu3(CO3)2(OH)2 + 4 H+ = 2 H2O + 2 HCO3- + 3 Cu+2
-	log_k		9.1607
-	-delta_H	-122.298	kJ/mol
-#	deltafH		-390.1		kcal/mol
-	-analytic	-4.4042e2 -1.1934e-1 1.8053e4 1.7158e2 2.8182e2
-#	Range		0-350
-	-Vm		91.01
-#	Extrapol	supcrt92
-#	Ref		HDN+78
-
-B
-	B + 1.5 H2O + 0.75 O2 = B(OH)3
-	log_k		109.5654
-	-delta_H	-636.677	kJ/mol
-#	deltafH		0		kJ/mol
-	-analytic	8.0471e1 1.2577e-3 2.9653e4 -2.8593e1 4.6268e2
-#	Range		0-300
-	-Vm		4.386 # thermo.com.V8.R6+.tdat
-#	Extrapol	Cp integration
-#	Ref		CWM89
-
-B2O3
-	B2O3 + 3 H2O = 2 B(OH)3
-	log_k		5.5464
-	-delta_H	-18.0548	kJ/mol
-#	deltafH		-1273.5		kJ/mol
-	-analytic	9.0905e1 5.5365e-3 -2.6629e3 -3.1553e1 -4.1578e1
-#	Range		0-300
-	-Vm		28.30 # gfw/density
-#	Extrapol	Cp integration
-#	Ref		CWM89
-
-Bassanite
-	CaSO4:0.5H2O = 0.5 H2O + Ca+2 + SO4-2
-	log_k		-3.6615
-	-delta_H	-18.711		kJ/mol
-#	deltafH		-1576.89	kJ/mol
-	-analytic	-2.2010e2 -8.0230e-2 5.5092e3 8.9651e1 8.6031e1
-#	Range		0-300
-	-Vm		52.31 # thermo.com.V8.R6+.tdat
-#	Extrapol	Cp integration
-#	Ref		WEP+82
-
-Bassetite
-	Fe(UO2)2(PO4)2 + 2 H+ = Fe+2 + 2 HPO4-2 + 2 UO2+2
-	log_k		-17.7240
-	-delta_H	-114.841	kJ/mol
-#	deltafH		-1099.33	kcal/mol
-	-analytic	-5.7788e1 -4.5400e-2 4.0119e3 1.6216e1 6.8147e1
-#	Range		0-200
-	-Vm		256.19 # Webmineral.com
-#	Extrapol	Constant H approx
-#	Ref		78lan
-
-Beidellite-Ca
-        Ca.175Al2.35Si3.65O10(OH)2 + 7.4 H+ = 0.175 Ca+2 + 2.35 Al+3 + 3.65 SiO2 + 4.7 H2O
-	log_k		5.5914
-	-delta_H	-162.403	kJ/mol
-#	deltafH		-1370.66	kcal/mol
-	-analytic	3.872e1 -1.431e-1 0 0 0 9.036e-5
-#	Range		0-300
-	-Vm		133.081
-#	Extrapol	supcrt92, Cp integration
-#	Ref		Catalano13, 78 wol differ by 1.5 log K at 0C, 1 log K at 300C
-
-Beidellite-Fe
-	Fe.175Al2.35Si3.65O10(OH)2 + 7.4 H+ = 0.175 Fe+2 + 2.35 Al+3 + 3.65 SiO2 + 4.7 H2O
-	log_k		4.6335
-	-delta_H	-154.65		kJ/mol
-#	deltafH		-1351.1		kcal/mol
-	-analytic	3.641e1 -1.391e-1 0 0 0 8.671e-5
-#	Range		0-300
-	-Vm		134.293
-#	Extrapol	supcrt92
-#	Ref		Catalano13
-
-Beidellite-K
-	K.35Al2.35Si3.65O10(OH)2 +7.4 H+ = 0.35 K+ + 2.35 Al+3 + 3.65 SiO2 + 4.7 H2O
-	log_k		5.3088
-	-delta_H	-150.834	kJ/mol
-#	deltafH		-1371.9		kcal/mol
-	-analytic	3.307e1 -1.254e-1 0 0 0 7.660e-5
-#	Range		0-300
-	-Vm		137.214
-#	Extrapol	supcrt92, Cp integration
-#	Ref		Catalano13, 78 wol differ by 2.9 log K at 0C, 1.7 log K at 300C
-
-Beidellite-Mg
-	Mg.175Al2.35Si3.65O10(OH)2 + 7.4 H+ = 0.175 Mg+2 + 2.35 Al+3 + 3.65 SiO2 + 4.7 H2O
-	log_k		5.5537
-	-delta_H	-165.455	kJ/mol
-#	deltafH		-1366.89	kcal/mol
-	-analytic	3.750e1 -1.415e-1 0 0 0 8.929e-5
-#	Range		0-300
-	-Vm		132.116
-#	Extrapol	supcrt92, Cp integration
-#	Ref		Catalano13, 78 wol differ by 2.4 log K at 0C, 1.4 log K at 300C
-
-Beidellite-Na
-	Na.35Al2.35Si3.65O10(OH)2 + 7.4 H+ = 0.35 Na+ + 2.35 Al+3 + 3.65 SiO2 + 4.7 H2O
-	log_k		5.6473
-	-delta_H	-155.846	kJ/mol
-#	deltafH		-1369.76	kcal/mol
-	-analytic	3.613e1 -1.347e-1 0 0 0 8.470e-5
-#	Range		0-300
-	-Vm		134.522
-#	Extrapol	supcrt92, Cp integration
-#	Ref		Catalano13, differ from 78 wol and Wilson+06 (which match) by 2.8 log K at 0C, 1.3 log K at 300C
-
-Berlinite
-	AlPO4 + H+ = Al+3 + HPO4-2
-	log_k		-7.2087
-	-delta_H	-96.6313	kJ/mol
-#	deltafH		-1733.85	kJ/mol
-	-analytic	-2.8134e2 -9.9933e-2 1.0308e4 1.0883e2 1.6094e2
-#	Range		0-300
-	-Vm		46.19 # Webmineral.com
-#	Extrapol	Cp integration
-#	Ref		WEP+82
-
-Bieberite
-	CoSO4:7H2O = Co+2 + SO4-2 + 7 H2O
-	log_k		-2.5051
-	-delta_H	11.3885		kJ/mol
-#	deltafH		-2980.02	kJ/mol
-	-analytic	-2.6405e2 -7.2497e-2 6.6673e3 1.0538e2 1.0411e2
-#	Range		0-300
-	-Vm		147.95 # Webmineral.com
-#	Extrapol	Cp integration
-#	Ref		WEP+82
-
-Bixbyite
-	Mn2O3 + 6 H+ = 2 Mn+3 + 3 H2O
-	log_k		-0.9655
-	-delta_H	-190.545	kJ/mol
-#	deltafH		-958.971	kJ/mol
-	-analytic	-1.1600e2 -2.8056e-3 1.3418e4 2.8639e1 2.0941e2
-#	Range		0-300
-	-Vm		31.89 # Webmineral.com, density 4.95
-#	Extrapol	Cp integration
-#	Ref		RHF79
-
-Boehmite
-	AlO2H + 3 H+ = Al+3 + 2 H2O
-	log_k		7.5642
-	-delta_H	-113.282	kJ/mol
-#	deltafH		-238.24		kcal/mol
-	-analytic	-1.2196e2 -3.1138e-2 8.8643e3 4.4075e1 1.3835e2
-#	Range		0-225
-	-Vm		19.535
-#	Extrapol	supcrt92
-#	Ref		HDN+78, 95pok/hel
-
-Borax
-	Na2(B4O5(OH)4):8H2O + 2 H+ = 2 Na+ + 4 B(OH)3 + 5 H2O
-	log_k		12.0395
-	-delta_H	80.5145		kJ/mol
-#	deltafH		-6288.44	kJ/mol
-	-analytic	7.8374e1 1.9328e-2 -5.3279e3 -2.1914e1 -8.3160e1
-#	Range		0-300
-	-Vm		222.66 # thermo.com.V8.R6+.tdat
-#	Extrapol	Cp integration
-#	Ref		WEP+82
-
-Boric_acid
-	B(OH)3 = B(OH)3
-	log_k		-0.1583
-	-delta_H	20.2651		kJ/mol
-#	deltafH		-1094.8		kJ/mol
-	-analytic	3.9122e1 6.4058e-3 -2.2525e3 -1.3592e1 -3.5160e1
-#	Range		0-300
-	-Vm		43.09 # thermo.com.V8.R6+.tdat
-#	Extrapol	Cp integration
-#	Ref		CWM89
-
-Bornite
-	Cu5FeS4 + 4 H+ = Cu+2 + Fe+2 + 4 Cu+ + 4 HS-
-	log_k		-102.4369
-	-delta_H	530.113		kJ/mol
-#	deltafH		-79.922		kcal/mol
-	-analytic	-7.0495e2 -2.0082e-1 -9.1376e3 2.8004e2 -1.4238e2
-#	Range		0-350
-	-Vm		98.6
-#	Extrapol	supcrt92
-#	Ref		HDN+78
-
-Brezinaite
-	Cr3S4 + 4 H+ = Cr+2 + 2 Cr+3 + 4 HS-
-	log_k		2.7883
-	-delta_H	-216.731	kJ/mol
-#	deltafH		-111.9		kcal/mol
-	-analytic	-7.0528e1 -3.6568e-2 1.0598e4 1.9665e1 1.8000e2
-#	Range		0-200
-	-Vm		69.16 # thermo.com.V8.R6+.tdat
-#	Extrapol	Cp integration
-#	Ref		78vau/cra
-
-Brochantite
-	Cu4(SO4)(OH)6 + 6 H+ = SO4-2 + 4 Cu+2 + 6 H2O
-	log_k		15.4363
-	-delta_H	-163.158	kJ/mol
-#	deltafH		-2198.72	kJ/mol
-	-analytic	-2.3609e2 -3.9046e-2 1.5970e4 8.4701e1 2.7127e2
-#	Range		0-200
-	-Vm		113.60 # thermo.com.V8.R6+.tdat
-#	Extrapol	Constant H approx
-#	Ref		87woo/gar
-
-Brucite
-	Mg(OH)2 + 2 H+ = Mg+2 + 2 H2O
-	log_k		16.2980
-	-delta_H	-111.34		kJ/mol
-#	deltafH		-221.39		kcal/mol
-	-analytic	-1.0280e2 -1.9759e-2 9.0180e3 3.8282e1 1.4075e2
-#	Range		0-350
-	-Vm		24.63
-#	Extrapol	supcrt92
-#	Ref		HDN+78
-
-Bunsenite
-	NiO + 2 H+ = H2O + Ni+2
-	log_k		12.4719
-	-delta_H	-100.069	kJ/mol
-#	deltafH		-57.3		kcal/mol
-	-analytic	-8.1664e1 -1.9796e-2 7.4064e3 3.0385e1 1.1559e2
-#	Range		0-350
-	-Vm		10.97
-#	Extrapol	supcrt92
-#	Ref		HDN+78
-
-C
-	C + H2O + O2 = H+ + HCO3-
-	log_k		64.1735
-	-delta_H	-391.961	kJ/mol
-#	deltafH		0		kcal/mol
-	-analytic	-3.5556e1 -3.3691e-2 1.9774e4 1.7548e1 3.0856e2
-#	Range		0-350
-	-Vm		5.298
-#	Extrapol	supcrt92
-#	Ref		HDN+78
-
-Ca
-	Ca  +2 H+ + 0.5 O2 = Ca+2 + H2O
-	log_k		139.8465
-	-delta_H	-822.855	kJ/mol
-#	deltafH		0		kJ/mol
-	-analytic	-1.1328e2 -2.6554e-2 4.7638e4 4.1989e1 -2.3545e5
-#	Range		0-300
-	-Vm		26.19 # thermo.com.V8.R6+.tdat
-#	Extrapol	Cp integration
-#	Ref		CWM89
-
-Ca-Al_Pyroxene
-	CaAl2SiO6 + 8 H+ = Ca+2 + SiO2 + 2 Al+3 + 4 H2O
-	log_k		35.9759
-	-delta_H	-361.548	kJ/mol
-#	deltafH		-783.793	kcal/mol
-	-analytic	-1.4664e2 -5.0409e-2 2.1045e4 5.1318e1 3.2843e2
-#	Range		0-350
-	-Vm		63.5
-#	Extrapol	supcrt92
-#	Ref		HDN+78
-
-Ca3Al2O6
-	Ca3Al2O6 + 12 H+ = 2 Al+3 + 3 Ca+2 + 6 H2O
-	log_k		113.0460
-	-delta_H	-833.336	kJ/mol
-#	deltafH		-857.492	kcal/mol
-	-analytic	-2.7163e2 -5.2897e-2 5.0815e4 9.2946e1 8.6300e2
-#	Range		0-200
-	-Vm		88.94 # thermo.com.V8.R6+.tdat
-#	Extrapol	Constant H approx
-#	Ref		82sar/bar
-
-Ca4Al2Fe2O10
-	Ca4Al2Fe2O10 + 20 H+ = 2 Al+3 + 2 Fe+3 + 4 Ca+2 + 10 H2O
-	log_k		140.5050
-	-delta_H	-1139.86	kJ/mol
-#	deltafH		-1211		kcal/mol
-	-analytic	-4.1808e2 -8.2787e-2 7.0288e4 1.4043e2 1.1937e3
-#	Range		0-200
-	-Vm		130.28 # thermo.com.V8.R6+.tdat
-#	Extrapol	Constant H approx
-#	Ref		82sar/bar
-
-CaAl2O4
-	CaAl2O4 + 8 H+ = Ca+2 + 2 Al+3 + 4 H2O
-	log_k		46.9541
-	-delta_H	-436.952	kJ/mol
-#	deltafH		-555.996	kcal/mol
-	-analytic	-3.0378e2 -7.9356e-2 3.0096e4 1.1049e2 4.6971e2
-#	Range		0-300
-	-Vm		53.02 # thermo.com.V8.R6+.tdat
-#	Extrapol	Cp integration
-#	Ref		82sar/bar
-
-CaAl4O7
-	CaAl4O7 + 14 H+ = Ca+2 + 4 Al+3 + 7 H2O
-	log_k		68.6138
-	-delta_H	-718.464	kJ/mol
-#	deltafH		-951.026	kcal/mol
-	-analytic	-3.1044e2 -6.7078e-2 4.4566e4 1.0085e2 7.5689e2
-#	Range		0-200
-	-Vm		89.35 # thermo.com.V8.R6+.tdat
-#	Extrapol	Constant H approx
-#	Ref		82sar/bar
-
-CaUO4
-	CaUO4 + 4 H+ = Ca+2 + UO2+2 + 2 H2O
-	log_k		15.9420
-	-delta_H	-131.46		kJ/mol
-#	deltafH		-2002.3		kJ/mol
-	-analytic	-8.7902e1 -1.9810e-2 9.2354e3 3.1832e1 1.4414e2
-#	Range		0-300
-	-Vm		45.92 # M13
-#	Extrapol	Cp integration
-#	Ref		92gre/fug
-
-Calcite
-	CaCO3 + H+ = Ca+2 + HCO3-
-	log_k		1.8487
-	-delta_H	-25.7149	kJ/mol
-#	deltafH		-288.552	kcal/mol
-	-analytic	-1.4978e2 -4.8370e-2 4.8974e3 6.0458e1 7.6464e1
-#	Range		0-350
-	-Vm		36.934
-#	Extrapol	supcrt92
-#	Ref		HDN+78
-
-Cattierite
-	CoS2 = Co+2 + S2-2
-	log_k		-29.9067
-#	deltafH		-36.589		kcal/mol
-	-analytic	-2.1970e2 -7.8585e-2 -1.9592e3 8.8809e1 -3.0507e1
-#	Range		0-300
-	-Vm		25.53 # thermo.com.V8.R6+.tdat
-#	Extrapol	Cp integration
-#	Ref		78vau/cra
-
-Celadonite
-	KMgAlSi4O10(OH)2 + 6 H+ = Al+3 + K+ + Mg+2 + 4 H2O + 4 SiO2
-	log_k		7.4575
-	-delta_H	-74.3957	kJ/mol
-#	deltafH		-1394.9		kcal/mol
-	-analytic	-3.3097e1 1.7989e-2 1.8919e4 -2.1219 -2.0588e6
-#	Range		0-300
-	-Vm		157.1
-#	Extrapol	supcrt92, Cp integration
-#	Ref		HDN+78, 78wol match
-
-Chalcanthite
-	CuSO4:5H2O = Cu+2 + SO4-2 + 5 H2O
-	log_k		-2.6215
-	-delta_H	6.57556		kJ/mol
-#	deltafH		-2279.68	kJ/mol
-	-analytic	-1.1262e2 -1.5544e-2 3.6176e3 4.1420e1 6.1471e1
-#	Range		0-200
-	-Vm		108.97 # thermo.com.V8.R6+.tdat
-#	Extrapol	Constant H approx
-#	Ref		WEP+82
-
-Chalcedony
-	SiO2 = SiO2
-	log_k		-3.7281
-	-delta_H	31.4093		kJ/mol
-#	deltafH		-217.282	kcal/mol
-	-analytic	-9.0068 9.3241e-3 4.0535e3 -1.0830 -7.5077e5
-#	Range		0-350
-	-Vm		22.68
-#	Extrapol	supcrt92
-#	Ref		HDN+78
-
-Chalcocite
-	Cu2S + H+ = HS- + 2 Cu+
-	log_k		-34.7342
-	-delta_H	206.748		kJ/mol
-#	deltafH		-19		kcal/mol
-	-analytic	-1.3703e2 -4.0727e-2 -7.1694e3 5.5963e1 -1.1183e2
-#	Range		0-350
-	-Vm		27.48
-#	Extrapol	supcrt92
-#	Ref		HDN+78
-
-Chalcocyanite
-	CuSO4 = Cu+2 + SO4-2
-        log_k		2.9239
-	-delta_H	-72.5128	kJ/mol
-#	deltafH		-771.4		kJ/mol
-	-analytic	5.8173 -1.6933e-2 2.0097e3 -1.8583 3.4126e1
-#	Range		0-200
-	-Vm		40.88 # thermo.com.V8.R6+.tdat
-#	Extrapol	Constant H approx
-#	Ref		CWM89
-
-Chalcopyrite
-	CuFeS2 + 2 H+ = Cu+2 + Fe+2 + 2 HS-
-	log_k		-32.5638
-	-delta_H	127.206		kJ/mol
-#	deltafH		-44.453		kcal/mol
-	-analytic	-3.1575e2 -9.8947e-2 8.3400e2 1.2522e2 1.3106e1
-#	Range		0-350
-	-Vm		42.83
-#	Extrapol	supcrt92
-#	Ref		HDN+78
-
-Chamosite
-	Fe5Al2Si3O10(OH)8 + 16 H+ = 3 SiO2 + 2 Al+3 + 5 Fe+2 + 12 H2O
-	log_k		32.8416
-	-delta_H	-364.213	kJ/mol
-#	deltafH		-902.407	kcal/mol
-	-analytic	1.577e2 -4.614e-1 0 0 0 3.413e-4
-#	Range		0-300
-	-Vm		213.42
-#	Extrapol	supcrt92
-#	Ref		Wilson+06
-
-Chloromagnesite
-	MgCl2 = Mg+2 + 2 Cl-
-	log_k		21.8604
-	-delta_H	-158.802	kJ/mol
-#	deltafH		-641.317	kJ/mol
-	-analytic	-2.3640e2 -8.2017e-2 1.3480e4 9.5963e1 2.1042e2
-#	Range		0-300
-	-Vm		40.95 # Webmineral.com
-#	Extrapol	Cp integration
-#	Ref		RHF79
-
-Chromite
-	FeCr2O4 + 8 H+ = Fe+2 + 2 Cr+3 + 4 H2O
-	log_k		15.1685
-	-delta_H	-267.755	kJ/mol
-#	deltafH		-1444.83	kJ/mol
-	-analytic	-1.9060e2 -2.5695e-2 1.9465e4 5.9865e1 3.0379e2
-#	Range		0-300
-	-Vm		44.01 # thermo.com.V8.R6+.tdat
-#	Extrapol	Cp integration
-#	Ref		WEP+82
-
-Chrysotile
-	Mg3Si2O5(OH)4 + 6 H+ = 2 SiO2 + 3 Mg+2 + 5 H2O
-	log_k		31.1254
-	-delta_H	-218.041	kJ/mol
-#	deltafH		-1043.12	kcal/mol
-	-analytic	-9.2462e1 -1.1359e-2 1.8312e4 2.9289e1 -6.2342e5
-#	Range		0-350
-	-Vm		108.5
-#	Extrapol	supcrt92
-#	Ref		HDN+78
-
-Clinochlore-14A
-	Mg5Al2Si3O10(OH)8 + 16 H+ = 2 Al+3 + 3 SiO2 + 5 Mg+2 + 12 H2O
-	log_k		67.2391
-	-delta_H	-612.379	kJ/mol
-#	deltafH		-2116.96	kcal/mol
-	-analytic	-2.0441e2 -6.2268e-2 3.5388e4 6.9239e1 5.5225e2
-#	Range		0-350
-	-Vm		207.11
-#	Extrapol	supcrt92
-#	Ref		HDN+78, Wilson+06 differ by 0.4 log K at 0C, 1.6 log K at 300C
-
-Clinochlore-7A
-	Mg5Al2Si3O10(OH)8 + 16 H+ = 2 Al+3 + 3 SiO2 + 5 Mg+2 + 12 H2O
-	log_k		70.6124
-	-delta_H	-628.14		kJ/mol
-#	deltafH		-2113.2		kcal/mol
-	-analytic	-2.1644e2 -6.4187e-2 3.6548e4 7.4123e1 5.7037e2
-#	Range		0-350
-	-Vm		211.5
-#	Extrapol	supcrt92
-#	Ref		HDN+78
-
-Clinoptilolite-Ca
-	Ca1.7335Al3.45Fe.017Si14.533O36:10.922H2O + 13.868 H+ = 0.017 Fe+3 + 1.7335 Ca+2 + 3.45 Al+3 + 14.533 SiO2 + 17.856 H2O
-	log_k		-7.0095
-	-delta_H	-74.6745	kJ/mol 
-#	deltafH		-4919.84	kcal/mol
-	-analytic	-4.4820e1 5.3696e-2 5.4878e4 -3.1459e1 -7.5491e6
-#	Range		0-300
-	-Vm		625.19 # Webmineral.com, density 2.15
-#	Extrapol	Cp integration
-#	Ref		89db 7
-
-Clinoptilolite-K
-	K3.467Al3.45Fe.017Si14.533O36:10.922H2O + 13.868 H+ = 0.017 Fe+3 + 3.45 Al+3 + 3.467 K+ + 14.533 SiO2 + 17.856 H2O
-	log_k		-10.9485
-	-delta_H	67.4862		kJ/mol
-#	deltafH		-4937.77	kcal/mol
-	-analytic	1.1697e1 6.9480e-2 4.7718e4 -4.7442e1 -7.6907e6
-#	Range		0-300
-	-Vm		655.93 # Webmineral.com, density 2.15
-#	Extrapol	Cp integration
-#	Ref		89db 7
-
-Clinoptilolite-Na
-	Na3.467Al3.45Fe.017Si14.533O36:10.922H2O + 13.868 H+ = 0.017 Fe+3 + 3.45 Al+3 + 3.467 Na+ + 14.533 SiO2 + 17.856 H2O
-	log_k		-7.1363
-	-delta_H	2.32824		kJ/mol
-#	deltafH		-4912.36	kcal/mol
-	-analytic	-3.4572e1 6.8377e-2 5.1962e4 -3.3426e1 -7.5586e6
-#	Range		0-300
-	-Vm		629.95 # Webmineral.com, density 2.15
-#	Extrapol	Cp integration
-#	Ref		89db 7
-
-Clinozoisite
-	Ca2Al3Si3O12(OH) + 13 H+ = 2 Ca+2 + 3 Al+3 + 3 SiO2 + 7 H2O
-	log_k		43.2569
-	-delta_H	-457.755	kJ/mol
-#	deltafH		-1643.78	kcal/mol
-	-analytic	-2.8690e1 -3.7056e-2 2.2770e4 3.7880 -2.5834e5
-#	Range		0-300
-	-Vm		136.2
-#	Extrapol	supcrt92
-#	Ref		HDN+78, SH88
-
-Co
-	Co + 2 H+ + 0.5 O2 = Co+2 + H2O
-	log_k		52.5307
-	-delta_H	-337.929	kJ/mol
-#	deltafH		0		kJ/mol
-	-analytic	-6.2703e1 -2.0172e-2 1.8888e4 2.3391e1 2.9474e2
-#	Range		0-300
-	-Vm		6.67 # thermo.com.V8.R6+.tdat
-#	Extrapol	Cp integration
-#	Ref		RHF79
-
-Co2SiO4
-	Co2SiO4 + 4 H+ = SiO2 + 2 Co+2 + 2 H2O
-	log_k		6.6808
-	-delta_H	-88.6924	kJ/mol
-#	deltafH		-353.011	kcal/mol
-	-analytic	-3.9978 -3.7985e-3 5.1554e3 -1.5033 -1.6100e5
-#	Range		0-300
-	-Vm		44.52 # thermo.com.V8.R6+.tdat
-#	Extrapol	Cp integration
-#	Ref		WEP+82
-
-CoCl2
-	CoCl2 = Co+2 + 2 Cl-
-	log_k		8.2641
-	-delta_H	-79.5949	kJ/mol
-#	deltafH		-312.722	kJ/mol
-	-analytic	-2.2386e2 -8.0936e-2 8.8631e3 9.1528e1 1.3837e2
-#	Range		0-300
-	-Vm		38.69 # thermo.com.V8.R6+.tdat
-#	Extrapol	Cp integration
-#	Ref		WEP+82
-
-CoCl2:2H2O
-	CoCl2:2H2O = Co+2 + 2 Cl- + 2 H2O
-        log_k		4.6661
-	-delta_H	-40.7876	kJ/mol
-#	deltafH		-923.206	kJ/mol
-        -analytic	-5.6411e1 -2.3390e-2 3.0519e3 2.3361e1 5.1845e1
-#  	Range		0-200
-	-Vm		66.61 # thermo.com.V8.R6+.tdat
-#	Extrapol	Constant H approx
-#	Ref		WEP+82
-
-CoCl2:6H2O
-	CoCl2:6H2O = Co+2 + 2 Cl- + 6 H2O
-	log_k		2.6033
-	-delta_H	8.32709		kJ/mol
-#	deltafH		-2115.67	kJ/mol
-	-analytic	-1.5066e2 -2.2132e-2 5.0591e3 5.7743e1 8.5962e1
-#	Range		0-200
-	-Vm		123.66 # thermo.com.V8.R6+.tdat
-#	Extrapol	Constant H approx
-#	Ref		WEP+82
-
-CoFe2O4
-	CoFe2O4 + 8 H+ = Co+2 + 2 Fe+3 + 4 H2O
-	log_k		0.8729
-	-delta_H	-160.674	kJ/mol
-#	deltafH		-272.466	kcal/mol
-	-analytic	-3.0149e2 -7.9159e-2 1.5683e4 1.1046e2 2.4480e2
-#	Range		0-300
-	-Vm		44 # thermo.com.V8.R6+.tdat
-#	Extrapol	Cp integration
-#	Ref		74nau/ryz
-
-CoO
-	CoO + 2 H+ = Co+2 + H2O
-	log_k		13.5553
-	-delta_H	-106.05		kJ/mol
-#	deltafH		-237.946	kJ/mol
-	-analytic	-8.4424e1 -1.9457e-2 7.8616e3 3.1281e1 1.2270e2
-#	Range		0-300
-	-Vm		11.64 # gfw/density
-#	Extrapol	Cp integration
-#	Ref		WEP+82
-
-CoS
-	CoS + H+ = Co+2 + HS-
-	log_k		-7.3740
-	-delta_H	10.1755		kJ/mol
-#	deltafH		-20.182		kcal/mol
-	-analytic	-1.5128e2 -4.8484e-2 2.9553e3 5.9983e1 4.6158e1
-#	Range		0-300
-	-Vm		22.91 # thermo.com.V8.R6+.tdat
-#	Extrapol	Cp integration
-#	Ref		74nau/ryz
-
-CoSO4
-	CoSO4 = Co+2 + SO4-2
-	log_k		2.8996
-	-delta_H	-79.7952	kJ/mol
-#	deltafH		-887.964	kJ/mol
-	-analytic	-1.9907e2 -7.7890e-2 7.7193e3 8.0525e1 1.2051e2
-#	Range		0-300
-	-Vm		41.78 # thermo.com.V8.R6+.tdat
-#	Extrapol	Cp integration
-#	Ref		WEP+82
-
-CoSO4:6H2O
-	CoSO4:6H2O = Co+2 + SO4-2 + 6 H2O
-	log_k		-2.3512
-	-delta_H	1.08483		kJ/mol
-#	deltafH		-2683.87	kJ/mol
-	-analytic	-2.5469e2 -7.3092e-2 6.6767e3 1.0172e2 1.0426e2
-#	Range		0-300
-	-Vm		130.30 # thermo.com.V8.R6+.tdat
-#	Extrapol	Cp integration
-#	Ref		WEP+82
-
-CoSO4:H2O
-	CoSO4:H2O = Co+2 + H2O + SO4-2
-	log_k		-1.2111
-	-delta_H	-52.6556	kJ/mol
-#	deltafH		-287.032	kcal/mol
-	-analytic	-1.0570e1 -1.6196e-2 1.7180e3 3.4000 2.9178e1
-#	Range		0-200
-	-Vm		56.26 # thermo.com.V8.R6+.tdat
-#	Extrapol	Cp integration
-#	Ref		74nau/ryz
-
-Coesite
-	SiO2 = SiO2
-	log_k		-3.1893
-	-delta_H	28.6144		kJ/mol
-#	deltafH		-216.614	kcal/mol
-	-analytic	-9.7312 9.1773e-3 4.2143e3 -7.8065e-1 -7.4905e5
-#	Range		0-350
-	-Vm		20.641
-#	Extrapol	supcrt92
-#	Ref		HDN+78
-
-Coffinite
-	USiO4 + 4 H+ = SiO2 + U+4 + 2 H2O
-	log_k		-8.0530
-	-delta_H	-49.2493	kJ/mol
-#	deltafH		-1991.33	kJ/mol
-	-analytic	2.3126e2 6.2389e-2 -4.6189e3 -9.7976e1 -7.8517e1
-#	Range		0-200
-	-Vm		46.12 # thermo.com.V8.R6+.tdat
-#	Extrapol	Constant H Approx
-#	Ref		92gre/fug
-
-Cordierite_anhyd
-	Mg2Al4Si5O18 + 16 H+ = 2 Mg+2 + 4 Al+3 + 5 SiO2 + 8 H2O
-	log_k		52.3035
-	-delta_H	-626.219	kJ/mol
-#	deltafH		-2183.2		kcal/mol
-	-analytic	2.6562 -2.3801e-2 3.5192e4 -1.9911e1 -1.0894e6
-#	Range		0-350
-	-Vm		233.22
-#	Extrapol	supcrt92
-#	Ref		HDN+78 differ by 3 log K at 0C, 0.8 log K at 350C
-
-Cordierite_hydr
-	Mg2Al4Si5O18:H2O + 16 H+ = 2 Mg+2 + 4 Al+3 + 5 SiO2 + 9 H2O
-	log_k		49.8235
-	-delta_H	-608.814	kJ/mol
-#	deltafH		-2255.68	kcal/mol
-	-analytic	-1.2985e2 -4.1335e-2 4.1566e4 2.7892e1 -1.4819e6
-#	Range		0-350
-	-Vm		241.22
-#	Extrapol	supcrt92
-#	Ref		HDN+78 differ by 3.4 log K at 0C, 0.8 log K at 350C
-
-Corundum
-	Al2O3 + 6 H+ = 2 Al+3 + 3 H2O
-	log_k		18.3121
-	-delta_H	-258.626	kJ/mol
-#	deltafH		-400.5		kcal/mol
-	-analytic	-1.4278e2 -7.8519e-2 1.3776e4 5.5881e1 2.1501e2
-#	Range		0-350
-	-Vm		25.575
-#	Extrapol	supcrt92
-#	Ref		HDN+78, 95pok/hel differ by 1 log K at 0C, 7 log K at 300C !! flag
-
-Covellite
-	CuS + H+ = Cu+2 + HS-
-	log_k		-22.8310
-	-delta_H	101.88		kJ/mol
-#	deltafH		-12.5		kcal/mol
-	-analytic	-1.6068e2 -4.9040e-2 -1.4234e3 6.3536e1 -2.2164e1
-#	Range		0-350
-	-Vm		20.42
-#	Extrapol	supcrt92
-#	Ref		HDN+78
-
-Cr
-	Cr + 3 H+ + 0.75 O2 = Cr+3 + 1.5 H2O
-	log_k		98.6784
-	-delta_H	-658.145	kJ/mol
-#	deltafH		0		kJ/mol
-	-analytic	-2.2488e1 -5.5886e-3 3.4288e4 3.1585 5.3503e2
-#	Range		0-300
-	-Vm		7.231 # thermo.com.V8.R6+.tdat
-#	Extrapol	Cp integration
-#	Ref		RHF79
-
-CrCl3
-	CrCl3 = Cr+3 + 3 Cl-
-	log_k		17.9728
-	-delta_H	-183.227	kJ/mol
-#	deltafH		-556.5		kJ/mol
-	-analytic	-2.6348e2 -9.5339e-2 1.4785e4 1.0517e2 2.3079e2
-#	Range		0-300
-	-Vm		57.38 # thermo.com.V8.R6+.tdat
-#	Extrapol	Cp integration
-#	Ref		WEP+82
-
-CrO2
-	CrO2 = 0.5 Cr+2 + 0.5 CrO4-2
-	log_k		-19.1332
-	-delta_H	85.9812		kJ/mol
-#	deltafH		-143		kcal/mol
-	-analytic	2.7763 -7.7698e-3 -5.2893e3 -7.4970e-1 -8.9821e1
-#	Range		0-200
-	-Vm		16.95 # thermo.com.V8.R6+.tdat
-#	Extrapol	Constant H approx
-#	Ref		76del/hal
-
-CrO3
-	CrO3 + H2O = CrO4-2 + 2 H+
-	log_k		-3.5221
-	-delta_H	-5.78647	kJ/mol
-#	deltafH		-140.9		kcal/mol
-	-analytic	-1.3262e2 -6.1411e-2 2.2083e3 5.6564e1 3.4497e1
-#	Range		0-300
-	-Vm		35.14 # thermo.com.V8.R6+.tdat
-#	Extrapol	Cp integration
-#	Ref		76del/hal
-
-CrS
-	CrS + H+ = Cr+2 + HS-
-	log_k		-0.6304
-	-delta_H	-26.15		kJ/mol
-#	deltafH		-31.9		kcal/mol
-	-analytic	-1.1134e2 -3.5954e-2 3.8744e3 4.3815e1 6.0490e1
-#	Range		0-300
-	-Vm		17.33 # thermo.com.V8.R6+.tdat
-#	Extrapol	Cp integration
-#	Ref		76del/hal
-
-Cristobalite(alpha)
-	SiO2 = SiO2
-	log_k		-3.4488
-	-delta_H	29.2043		kJ/mol
-#	deltafH		-216.755	kcal/mol
-	-analytic	-1.1936e1 9.0520e-3 4.3701e3 -1.1464e-1 -7.6568e5
-#	Range		0-350
-	-Vm		25.74
-#	Extrapol	supcrt92
-#	Ref		HDN+78
-
-Cristobalite(beta)
-	SiO2 = SiO2
-	log_k		-3.0053
-	-delta_H	24.6856		kJ/mol
-#	deltafH		-215.675	kcal/mol
-	-analytic	-4.7414 9.7567e-3 3.8831e3 -2.5830 -6.9636e5
-#	Range		0-350
-	-Vm		27.38
-#	Extrapol	supcrt92
-#	Ref		HDN+78
-
-Cronstedtite-7A
-	Fe2Fe2SiO5(OH)4 + 10 H+ = SiO2 + 2 Fe+2 + 2 Fe+3 + 7 H2O
-	log_k		16.2603
-	-delta_H	-244.266	kJ/mol
-#	deltafH		-697.413	kcal/mol
-	-analytic	-2.3783e2 -7.1026e-2 1.7752e4 8.7147e1 2.7707e2
-#	Range		0-300
-	-Vm		110.9 # HDN+78
-#	Extrapol	Cp integration
-#	Ref		78wol
-
-Cu
-	Cu + 2 H+ + 0.5 O2 = Cu+2 + H2O
-	log_k		31.5118
-	-delta_H	-214.083	kJ/mol
-#	deltafH		0		kcal/mol
-	-analytic	-7.0719e1 -2.0300e-2 1.2802e4 2.6401e1 1.9979e2
-#	Range		0-300
-	-Vm		7.113
-#	Extrapol	supcrt92
-#	Ref		HDN+78
-
-
-CuCl2
-	CuCl2 = Cu+2 + 2 Cl-
-	log_k		3.7308
-	-delta_H	-48.5965	kJ/mol
-#	deltafH		-219.874	kJ/mol
-	-analytic	-1.7803e1 -2.4432e-2 1.5729e3 9.5104 2.6716e1
-#	Range		0-200
-	-Vm		39.71 # thermo.com.V8.R6+.tdat
-#	Extrapol	Constant H approx
-#	Ref		WEP+82
-
-CuCr2O4
-	CuCr2O4 + 8 H+ = Cu+2 + 2 Cr+3 + 4 H2O
-	log_k		16.2174
-	-delta_H	-268.768	kJ/mol
-#	deltafH		-307.331	kcal/mol
-	-analytic	-1.8199e2 -1.0254e-2 2.0123e4 5.4062e1 3.4178e2
-#	Range		0-200
-	-Vm		42.74 # thermo.com.V8.R6+.tdat
-#	Extrapol	Constant H approx
-#	Ref		76del/hal
-
-Cuprite
-	Cu2O + 2 H+ = H2O + 2 Cu+
-	log_k		-1.9031
-	-delta_H	28.355		kJ/mol
-#	deltafH		-40.83		kcal/mol
-	-analytic	-8.6240e1 -1.1445e-2 1.7851e3 3.3041e1 2.7880e1
-#	Range		0-350
-	-Vm		23.437
-#	Extrapol	supcrt92
-#	Ref		HDN+78
-
-Daphnite-14A
-	Fe5AlAlSi3O10(OH)8 + 16 H+ = 2 Al+3 + 3 SiO2 + 5 Fe+2 + 12 H2O
-	log_k		52.2821
-	-delta_H	-517.561	kJ/mol
-#	deltafH		-1693.04	kcal/mol
-	-analytic	-1.5261e2 -6.1392e-2 2.8283e4 5.1788e1 4.4137e2
-#	Range		0-350
-	-Vm		213.42
-#	Extrapol	supcrt92
-#	Ref		HDN+78
-
-Daphnite-7A
-	Fe5AlAlSi3O10(OH)8 + 16 H+ = 2 Al+3 + 3 SiO2 + 5 Fe+2 + 12 H2O
-	log_k	55.6554
-	-delta_H	-532.326	kJ/mol
-#	deltafH		-1689.51	kcal/mol
-	-analytic	-1.6430e2 -6.3160e-2 2.9499e4 5.6442e1 4.6035e2
-#	Range		0-300
-	-Vm		221.2
-#	Extrapol	supcrt92
-#	Ref		HDN+78
-
-Dawsonite
-	NaAlCO3(OH)2 + 3 H+ = Al+3 + HCO3- + Na+ + 2 H2O
-	log_k		4.3464
-	-delta_H	-76.3549	kJ/mol
-#	deltafH		-1963.96	kJ/mol
-	-analytic	-1.1393e2 -2.3487e-2 7.1758e3 4.0900e1 1.2189e2
-#	Range		0-200
-	-Vm		59.50 # Webmineral.com
-#	Extrapol	Constant H approx
-#	Ref		RHF79
-
-Delafossite
-	CuFeO2 + 4 H+ = Cu+ + Fe+3 + 2 H2O
-	log_k		-6.4172
-	-delta_H	-18.6104	kJ/mol
-#	deltafH		-126.904	kcal/mol
-	-analytic	-1.5275e2 -3.5478e-2 5.1404e3 5.6437e1 8.0255e1
-#	Range		0-300
-	-Vm		27.52 # thermo.com.V8.R6+.tdat
-#	Extrapol	Cp integration
-#	Ref		74nau/ryz
-
-Diaspore
-	AlHO2 + 3 H+ = Al+3 + 2 H2O
-	log_k		7.1603
-	-delta_H	-110.42		kJ/mol
-#	deltafH		-238.924	kcal/mol
-	-analytic	-1.2618e2 -3.1671e-2 8.8737e3 4.5669e1 1.3850e2
-#	Range		0-225
-	-Vm		17.76
-#	Extrapol	supcrt92
-#	Ref		HDN+78, 95pok/hel
-
-Dicalcium_silicate
-	Ca2SiO4 + 4 H+ = SiO2 + 2 Ca+2 + 2 H2O
-	log_k		37.1725
-	-delta_H	-217.642	kJ/mol
-#	deltafH		-2317.9		kJ/mol
-	-analytic	-5.9723e1 -1.3682e-2 1.5461e4 2.1547e1 -3.7732e5
-#	Range		0-300
-	-Vm		59.11 # thermo.com.V8.R6+.tdat
-#	Extrapol	Cp integration
-#	Ref		WEP+82
-
-Diopside
-	CaMgSi2O6 + 4 H+ = Ca+2 + Mg+2 + 2 H2O + 2 SiO2
-	log_k		20.9643
-	-delta_H	-133.775	kJ/mol
-#	deltafH		-765.378	kcal/mol
-	-analytic	7.1240e1 1.5514e-2 8.1437e3 -3.0672e1 -5.6880e5
-#	Range		0-350
-	-Vm		66.09
-#	Extrapol	supcrt92
-#	Ref		HDN+78
-
-Dioptase
-	CuSiO2(OH)2 + 2 H+ = Cu+2 + SiO2 + 2 H2O
-	log_k		6.0773
-	-delta_H	-25.2205	kJ/mol
-#	deltafH		-1358.47	kJ/mol
-	-analytic	2.3913e2 6.2669e-2 -5.4030e3 -9.4420e1 -9.1834e1
-#	Range		0-200
-	-Vm		48.24 # thermo.com.V8.R6+.tdat
-#	Extrapol	Constant H approx
-#	Ref		87woo/gar
-
-Dolomite
-	CaMg(CO3)2 + 2 H+ = Ca+2 + Mg+2 + 2 HCO3-
-	log_k		2.5135
-	-delta_H	-59.9651	kJ/mol
-#	deltafH		-556.631	kcal/mol
-	-analytic	-3.1782e2 -9.8179e-2 1.0845e4 1.2657e2 1.6932e2
-#	Range		0-350
-	-Vm		64.365
-#	Extrapol	supcrt92
-#	Ref		HDN+78
-
-Dolomite-dis
-	CaMg(CO3)2 + 2 H+ = Ca+2 + Mg+2 + 2 HCO3-
-	log_k		4.0579
-	-delta_H	-72.2117	kJ/mol
-#	deltafH		-553.704	kcal/mol
-	-analytic	-3.1706e2 -9.7886e-2 1.1442e4 1.2604e2 1.7864e2
-#	Range		0-350
-	-Vm		64.39
-#	Extrapol	supcrt92
-#	Ref		HDN+78
-
-Dolomite-ord
-	CaMg(CO3)2 + 2 H+ = Ca+2 + Mg+2 + 2 HCO3-
-	log_k		2.5135
-	-delta_H	-59.9651	kJ/mol
-#	deltafH		-556.631	kcal/mol
-	-analytic	-3.1654e2 -9.7902e-2 1.0805e4 1.2607e2 1.6870e2
-#	Range		0-350
-	-Vm		64.34
-#	Extrapol	supcrt92
-#	Ref		HDN+78
-
-Enstatite
-	MgSiO3 + 2 H+ = H2O + Mg+2 + SiO2
-	log_k		11.3269
-	-delta_H	-82.7302	kJ/mol
-#	deltafH		-369.686	kcal/mol
-	-analytic	-4.9278e1 -3.2832e-3 9.5205e3 1.4437e1 -5.4324e5
-#	Range		0-350
-	-Vm		31.276
-#	Extrapol	supcrt92
-#	Ref		HDN+78
-
-Epidote
-	Ca2FeAl2Si3O12OH + 13 H+ = Fe+3 + 2 Al+3 + 2 Ca+2 + 3 SiO2 + 7 H2O
-	log_k		32.9296
-	-delta_H	-386.451	kJ/mol
-#	deltafH		-1543.99	kcal/mol
-	-analytic	-2.6187e1 -3.6436e-2 1.9351e4 3.3671 -3.0319e5
-#	Range		0-350
-	-Vm		139.2
-#	Extrapol	supcrt92
-#	Ref		HDN+78
-
-Epidote-ord
-	FeCa2Al2(OH)(SiO4)3 + 13 H+ = Fe+3 + 2 Al+3 + 2 Ca+2 + 3 SiO2 + 7 H2O
-	log_k		32.9296
-	-delta_H	-386.351	kJ/mol
-#	deltafH		-1544.02	kcal/mol
-	-analytic	1.9379e1 -3.2870e-2 1.5692e4 -1.1901e1 2.4485e2
-#	Range		0-350
-	-Vm		139.2
-#	Extrapol	supcrt92
-#	Ref		HDN+78
-
-Eskolaite
-	Cr2O3 + 2 H2O + 1.5 O2 = 2 CrO4-2 + 4 H+
-	log_k		-9.1306
-	-delta_H	-32.6877	kJ/mol
-#	deltafH		-1139.74	kJ/mol
-	-analytic	-2.0411e2 -1.2809e-1 2.2197e3 9.1186e1 3.4697e1
-#	Range		0-300
-	-Vm		29.09 # thermo.com.V8.R6+.tdat
-#	Extrapol	Cp integration
-#	Ref		WEP+82
-
-Ettringite
-	Ca6Al2(SO4)3(OH)12:26H2O + 12 H+ = 2 Al+3 + 3 SO4-2 + 6 Ca+2 + 38 H2O
-	log_k		62.5362
-	-delta_H	-382.451	kJ/mol
-#	deltafH		-4193		kcal/mol
-	-analytic	-1.0576e3 -1.1585e-1 5.9580e4 3.8585e2 1.0121e3
-#	Range		0-200
-	-Vm		697.28 # Webmineral.com
-#	Extrapol	Constant H approx
-#	Ref		82sar/bar
-
-Eu
-	Eu + 3 H+ + 0.75 O2 = Eu+3 + 1.5 H2O
-	log_k		165.1443
-	-delta_H	-1025.08	kJ/mol
-#	deltafH		0		kJ/mol
-	-analytic	-6.5749e1 -2.8921e-2 5.4018e4 2.3561e1 8.4292e2
-#	Range		0-300
-	-Vm		28.97 # thermo.com.V8.R6+.tdat
-#	Extrapol	Cp integration
-#	Ref		85rar 2
-
-Eu(OH)3
-	Eu(OH)3 + 3 H+ = Eu+3 + 3 H2O
-	log_k		15.3482
-	-delta_H	-126.897	kJ/mol
-#	deltafH		-1336.04	kJ/mol
-	-analytic	-6.3077e1 -6.1421e-3 8.7323e3 2.0595e1 1.4831e+2
-#	Range		0-200
-	-Vm		38.44 # thermo.com.V8.R6+.tdat
-#	Extrapol	Constant H approx
-#	Ref		87rar 2
-
-Eu2(SO4)3:8H2O
-	Eu2(SO4)3:8H2O = 2 Eu+3 + 3 SO4-2 + 8 H2O
-	log_k		-10.8524
-	-delta_H	-86.59		kJ/mol
-#	deltafH		-6139.77	kJ/mol
-	-analytic	-5.6582e1 -3.8846e-2 3.3821e3 1.8561e1 5.7452e1
-#	Range		0-200
-	-Vm		245.41 # thermo.com.V8.R6+.tdat
-#	Extrapol	Constant H approx
-#	Ref		85rar 2
-
-Eu2O3(cubic)
-	Eu2O3 + 6 H+ = 2 Eu+3 + 3 H2O
-	log_k		51.7818
-	-delta_H	-406.403	kJ/mol
-#	deltafH		-1661.96	kJ/mol
-	-analytic	-5.3469e1 -1.2554e-2 2.1925e4 1.4324e1 3.7233e2
-#	Range		0-200
-	-Vm		48.29 # thermo.com.V8.R6+.tdat
-#	Extrapol	Constant H approx
-#	Ref		85rar 2
-
-Eu2O3(monoclinic)
-	Eu2O3 + 6 H+ = 2 Eu+3 + 3 H2O
-        log_k		53.3936
-	-delta_H	-417.481	kJ/mol
-#	deltafH		-1650.88	kJ/mol
-	-analytic	-5.4022e1 -1.2627e-2 2.2508e4 1.4416e1 3.8224e2
-#	Range		0-200
-	-Vm		44.02 # thermo.com.V8.R6+.tdat
-#	Extrapol	Constant H approx
-#	Ref		85rar 2
-
-Eu3O4
-	Eu3O4 + 8 H+ = Eu+2 + 2 Eu+3 + 4 H2O
-        log_k		87.0369
-	-delta_H	-611.249	kJ/mol
-#	deltafH		-2270.56	kJ/mol
-	-analytic	-1.1829e2 -2.0354e-2 3.4981e4 3.8007e1 5.9407e2
-#	Range		0-200
-	-Vm		64.15 # thermo.com.V8.R6+.tdat
-#	Extrapol	Constant H approx
-#	Ref		85rar 2
-
-EuCl2
-	EuCl2 = Eu+2 + 2 Cl-
-	log_k		5.9230
-	-delta_H	-39.2617	kJ/mol
-#	deltafH		-822.5		kJ/mol
-	-analytic	-2.5741e1 -2.4956e-2 1.5713e3 1.3670e1 2.6691e1
-#	Range		0-200
-	-Vm		45.49 # thermo.com.V8.R6+.tdat
-#	Extrapol	Constant H approx
-#	Ref		87rar 2
-
-EuCl3
-	EuCl3 = Eu+3 + 3 Cl-
-	log_k		19.7149
-	-delta_H	-170.861	kJ/mol
-#	deltafH		-935.803	kJ/mol
-	-analytic	3.2865e1 -3.1877e-2 4.9792e3 -8.2294 8.4542e1
-#	Range		0-200
-	-Vm		52.83 # thermo.com.V8.R6+.tdat
-#	Extrapol	Constant H approx
-#	Ref		85rar 2
-
-EuCl3:6H2O
-	EuCl3:6H2O = Eu+3 + 3 Cl- + 6 H2O
-	log_k		4.9090
-	-delta_H	-40.0288	kJ/mol
-#	deltafH		-2781.66	kJ/mol
-	-analytic	-1.0987e2 -2.9851e-2 4.9991e3 4.3198e1 8.4930e1
-#	Range		0-200
-	-Vm		151.22 # thermo.com.V8.R6+.tdat
-#	Extrapol	Constant H approx
-#	Ref		85rar 2
-
-EuOCl
-	EuOCl + 2 H+ = Cl- + Eu+3 + H2O
-        log_k		15.6683
-	-delta_H	-147.173	kJ/mol
-#	deltafH		-911.17		kJ/mol
-	-analytic	-7.7446 -1.4960e-2 6.6242e3 2.2813 1.1249e2
-#	Range		0-200
-	-Vm		31.68 # thermo.com.V8.R6+.tdat
-#	Extrapol	Constant H approx
-#	Ref		87rar 2
-
-EuS
-	EuS + H+ = Eu+2 + HS-
-	log_k		14.9068
-	-delta_H	-96.4088	kJ/mol
-#	deltafH		-447.302	kJ/mol
-        -analytic	-4.1026e1 -1.5582e-2 5.7842e3 1.6639e1 9.8238e1
-#	Range		0-200
-	-Vm		32.03 # thermo.com.V8.R6+.tdat
-#	Extrapol	Constant H approx
-#	Ref		85rar 2
-
-EuSO4
-	EuSO4 = Eu+2 + SO4-2
-        log_k		-8.8449
-	-delta_H	33.873		kJ/mol
-#	deltafH		-1471.08	kJ/mol
-	-analytic	3.0262e-1 -1.7571e-2 -3.0392e3 2.5356 -5.1610e1
-#	Range		0-200
-	-Vm		49.71 # thermo.com.V8.R6+.tdat
-#	Extrapol	Constant H approx
-#	Ref		85rar 2
-
-Eucryptite
-	LiAlSiO4 + 4 H+ = Al+3 + Li+ + SiO2 + 2 H2O
-	log_k		13.6106
-	-delta_H	-141.818	kJ/mol
-#	deltafH		-2124.41	kJ/mol
-	-analytic	-2.2213 -8.2498e-3 6.4838e3 -1.4183 1.0117e2
-#	Range		0-300
-	-Vm		53.63 # thermo.com.V8.R6+.tdat
-#	Extrapol	Cp integration
-#	Ref		WEP+82
-
-Fayalite
-	Fe2SiO4 + 4 H+ = SiO2 + 2 Fe+2 + 2 H2O
-	log_k		19.1113
-	-delta_H	-152.256	kJ/mol
-#	deltafH		-354.119	kcal/mol
-	-analytic	1.3853e1 -3.5501e-3 7.1496e3 -6.8710e0 -6.3310e4
-#	Range		0-350
-	-Vm		46.39
-#	Extrapol	supcrt92
-#	Ref		HDN+78
-
-Fe
-	Fe + 2 H+ + 0.5 O2 = Fe+2 + H2O
-	log_k		59.0325
-	-delta_H	-372.029	kJ/mol
-#	deltafH		0		kcal/mol
-	-analytic	-6.2882e1 -2.0379e-2 2.0690e4 2.3673e1 3.2287e2
-#	Range		0-350
-	-Vm		7.092 # thermo.com.V8.R6+.tdat
-#	Extrapol	supcrt92
-#	Ref		RHF79
-
-Fe(OH)2
-	Fe(OH)2 + 2 H+ = Fe+2 + 2 H2O
-	log_k		13.9045
-	-delta_H	-95.4089	kJ/mol
-#	deltafH		-568.525	kJ/mol
-	-analytic	-8.6666e1 -1.8440e-2 7.5723e3 3.2597e1 1.1818e2
-#	Range		0-300
-	-Vm		26.43 # thermo.com.V8.R6+.tdat
-#	Extrapol	Cp integration
-#	Ref		WEP+82
-
-Fe(OH)3
-	Fe(OH)3 + 3 H+ = Fe+3 + 3 H2O
-	log_k		5.6556
-	-delta_H	-84.0824	kJ/mol
-#	deltafH		-823.013	kJ/mol
-        -analytic	-1.3316e2 -3.1284e-2 7.9753e3 4.9052e1 1.2449e2
-#	Range		0-300
-	-Vm		34.36 # thermo.com.V8.R6+.tdat
-#	Extrapol	Cp integration
-#	Ref		WEP+82
-
-Fe2(SO4)3
-	Fe2(SO4)3 = 2 Fe+3 + 3 SO4-2
-	log_k		3.2058
-	-delta_H	-250.806	kJ/mol
-#	deltafH		-2577.16	kJ/mol
-	-analytic	-5.8649e2 -2.3718e-1 2.2736e4 2.3601e2 3.5495e2
-#	Range		0-300
-	-Vm		130.77 # thermo.com.V8.R6+.tdat
-#	Extrapol	Cp integration
-#	Ref		RHF79	
-
-FeO
-	FeO + 2 H+ = Fe+2 + H2O
-	log_k		13.5318
-	-delta_H	-106.052	kJ/mol
-#	deltafH		-65.02		kcal/mol
-	-analytic	-7.8750e1 -1.8268e-2 7.6852e3 2.9074e1 1.1994e2
-#	Range		0-350
-	-Vm		12
-#	Extrapol	supcrt92
-#	Ref		HDN+78
-
-FeSO4
-	FeSO4 = Fe+2 + SO4-2
-	log_k		2.6565
-	-delta_H	-73.0878	kJ/mol
-#	deltafH		-928.771	kJ/mol
-	-analytic	-2.0794e2 -7.6891e-2 7.8705e3 8.3685e1 1.2287e2
-#	Range		0-300
-	-Vm		41.58 # thermo.com.V8.R6+.tdat
-#	Extrapol	Cp integration
-#	Ref		WEP+82
-
-Ferrite-Ca
-	CaFe2O4 + 8 H+ = Ca+2 + 2 Fe+3 + 4 H2O
-	log_k		21.5217
-	-delta_H	-264.738	kJ/mol
-#	deltafH		-363.494	kcal/mol
-        -analytic	-2.8472e2 -7.5870e-2 2.0688e4 1.0485e2 3.2289e2
-#	Range		0-300
-	-Vm		44.98 # thermo.com.V8.R6+.tdat
-#	Extrapol	Cp integration
-#	Ref		82sar/bar
-
-Ferrite-Cu
-	CuFe2O4 + 8 H+ = Cu+2 + 2 Fe+3 + 4 H2O
-	log_k		10.3160
-	-delta_H	-211.647	kJ/mol
-#	deltafH		-965.178	kJ/mol
-	-analytic	-3.1271e2 -7.9976e-2 1.8818e4 1.1466e2 2.9374e2
-#	Range		0-300
-	-Vm		44.53 # thermo.com.V8.R6+.tdat
-#	Extrapol	Cp integration
-#	Ref		WEP+82
-
-Ferrite-Dicalcium
-	Ca2Fe2O5 + 10 H+ = 2 Ca+2 + 2 Fe+3 + 5 H2O
-	log_k		56.8331
-	-delta_H	-475.261	kJ/mol
-#	deltafH		-2139.26	kJ/mol
-	-analytic	-3.6277e2 -9.5015e-2 3.3898e4 1.3506e2 5.2906e2
-#	Range		0-300
-	-Vm		67.18 # thermo.com.V8.R6+.tdat
-#	Extrapol	Cp integration
-#	Ref		RHF79
-
-Ferrite-Mg
-	MgFe2O4 + 8 H+ = Mg+2 + 2 Fe+3 + 4 H2O
-	log_k		21.0551
-	-delta_H	-280.056	kJ/mol
-#	deltafH		-1428.42	kJ/mol
-	-analytic	-2.8297e2 -7.4820e-2 2.1333e4 1.0295e2 3.3296e2
-#	Range		0-300
-	-Vm		44.57 # thermo.com.V8.R6+.tdat
-#	Extrapol	Cp integration
-#	Ref		RHF79
-
-Ferrite-Zn
-	ZnFe2O4 + 8 H+ = Zn+2 + 2 Fe+3 + 4 H2O
-	log_k		11.7342
-	-delta_H	-226.609	kJ/mol
-#	deltafH		-1169.29	kJ/mol
-	-analytic	-2.9809e2 -7.7263e-2 1.9067e4 1.0866e2 2.9761e2
-#	Range		0-300
-	-Vm		45.23 # thermo.com.V8.R6+.tdat
-#	Extrapol	Cp integration
-#	Ref		WEP+82
-
-Ferrosilite
-	FeSiO3 + 2 H+ = Fe+2 + H2O + SiO2
-	log_k		7.4471
-	-delta_H	-60.6011	kJ/mol
-#	deltafH		-285.658	kcal/mol
-	-analytic	9.0041 3.7917e-3 5.1625e3 -6.3009 -3.9565e5
-#	Range		0-350
-	-Vm		32.952
-#	Extrapol	supcrt92
-#	Ref		HDN+78
-
-Forsterite
-	Mg2SiO4 + 4 H+ =  SiO2 + 2 H2O + 2 Mg+2
-	log_k		27.8626
-	-delta_H	-205.614	kJ/mol
-#	deltafH		-520		kcal/mol
-	-analytic	-7.6195e1 -1.4013e-2 1.4763e4 2.5090e1 -3.0379e5
-#	Range		0-350
-	-Vm		43.79
-#	Extrapol	supcrt92
-#	Ref		HDN+78
-
-Foshagite
-	Ca4Si3O9(OH)2:0.5H2O + 8 H+ = 3 SiO2 + 4 Ca+2 + 5.5 H2O
-	log_k		65.9210
-	-delta_H	-359.839	kJ/mol
-#	deltafH		-1438.27	kcal/mol
-	-analytic	2.9983e1 5.5272e-3 2.3427e4 -1.3879e1 -8.9461e5
-#	Range		0-300
-	-Vm		154.23 # thermo.com.V8.R6+.tdat
-#	Extrapol	Cp integration
-#	Ref		82sar/bar
-
-
-Gd
-	Gd + 3 H+ + 0.75 O2 = Gd+3 + 1.5 H2O
-	log_k		180.7573
-	-delta_H	-1106.67	kJ/mol
-#	deltafH		0		kJ/mol
-	-analytic	-3.3949e2 -6.5698e-2 7.4278e4 1.2189e2 -9.7055e5
-#	Range		0-300
-	-Vm		19.89 # thermo.com.V8.R6+.tdat
-#	Extrapol	Cp integration
-#	Ref		RHF79
-
-Gehlenite
-	Ca2Al2SiO7 + 10 H+ = SiO2 + 2 Al+3 + 2 Ca+2 + 5 H2O
-	log_k		56.2997
-	-delta_H	-489.934	kJ/mol
-#	deltafH		-951.225	kcal/mol
-	-analytic	-2.1784e2 -6.7200e-2 2.9779e4 7.8488e1 4.6473e2
-#	Range		0-350
-	-Vm		90.24
-#	Extrapol	supcrt92
-#	Ref		HDN+78
-
-Gibbsite
-	Al(OH)3 + 3 H+ = Al+3 + 3 H2O
-	log_k		7.7560
-	-delta_H	-102.788	kJ/mol
-#	deltafH		-309.065	kcal/mol
-	-analytic	-1.1403e2 -3.6453e-2 7.7236e3 4.3134e1 1.2055e2
-#	Range		0-150
-	-Vm		31.956
-#	Extrapol	supcrt92
-#	Ref		HDN+78, 95pok/hel
-
-Goethite
-	FeOOH + 3 H+ = Fe+3 + 2 H2O
-	log_k		0.5345
-	-delta_H	-61.9291	kJ/mol
-#	deltafH		-559.328	kJ/mol
-	-analytic	-6.0331e1 -1.0847e-2 4.7759e3 1.9429e1 8.1122e1
-#	Range		0-200
-	-Vm		20.82
-#	Extrapol	supcrt92, Constant H approx
-#	Ref		Sho09, MLS+03, RHF79 match
-
-Greenalite
-	Fe3Si2O5(OH)4 + 6 H+ = 2 SiO2 + 3 Fe+2 + 5 H2O
-	log_k		22.6701
-	-delta_H	-165.297	kJ/mol
-#	deltafH		-787.778	kcal/mol
-	-analytic	-1.4187e1 -3.8377e-3 1.1710e4 1.6442 -4.8290e5
-#	Range		0-350
-	-Vm		115
-#	Extrapol	supcrt92
-#	Ref		HDN+78, 78wol, Wilson+06 match
-
-Grossular
-	Ca3Al2(SiO4)3 + 12 H+ = 2 Al+3 + 3 Ca+2 + 3 SiO2 + 6 H2O
-	log_k		51.9228
-	-delta_H	-432.006	kJ/mol
-#	deltafH		-1582.74	kcal/mol
-	-analytic	2.9389e1 -2.2478e-2 2.0323e4 -1.4624e1 -2.5674e5
-#	Range		0-350
-	-Vm		125.3
-#	Extrapol	supcrt92
-#	Ref		HDN+78
-
-Gypsum
-	CaSO4:2H2O = Ca+2 + SO4-2 + 2 H2O
-	log_k		-4.4823
-	-delta_H	-1.66746	kJ/mol
-#	deltafH		-2022.69	kJ/mol
-	-analytic	-2.4417e2 -8.3329e-2 5.5958e3 9.9301e1 8.7389e1
-#	Range		0-300
-	-Vm		74.69 # Marion+05
-#	Extrapol	Cp integration
-#	Ref		RHF79
-
-Gyrolite
-	Ca2Si3O7(OH)2:1.5H2O + 4 H+ = 2 Ca+2 + 3 SiO2 + 4.5 H2O
-	log_k		22.9099
-	-delta_H	-82.862		kJ/mol
-#	deltafH		-1176.55	kcal/mol
-	-analytic	-2.4416e1 1.4646e-2 1.6181e4 2.3723 -1.5369e6
-#	-Range		0-300
-	-Vm		136.85 # thermo.com.V8.R6+.tdat
-#	Extrapol	Cp integration
-#	Ref		82sar/bar
-
-Halite
-	NaCl = Cl- + Na+
-	log_k		1.5855
-	-delta_H	3.7405		kJ/mol
-#	deltafH		-98.26		kcal/mol
-	-analytic	-1.0163e2 -3.4761e-2 2.2796e3 4.2802e1 3.5602e1
-#	Range		0-350
-	-Vm		27.015
-#	Extrapol	supcrt92
-#	Ref		HDN+78
-
-Hatrurite
-	Ca3SiO5 + 6 H+ = SiO2 + 3 Ca+2 + 3 H2O
-	log_k		73.4056
-	-delta_H	-434.684	kJ/mol
-#	deltafH		-700.234	kcal/mol
-	-analytic	-4.5448e1 -1.9998e-2 2.3800e4 1.8494e1 -7.3385e4
-#	Range		0-300
-	-Vm		75.60 # thermo.com.V8.R6+.tdat
-#	Extrapol	Cp integration
-#	Ref		82sar/bar
-
-Hausmannite
-	Mn3O4 + 8 H+ = Mn+2 + 2 Mn+3 + 4 H2O
-	log_k		10.1598
-	-delta_H	-268.121	kJ/mol
-#	deltafH		-1387.83	kJ/mol
-	-analytic	-2.0600e2 -2.2214e-2 2.0160e4 6.2700e1 3.1464e2
-#	Range		0-300
-	-Vm		48.07 # Webmineral.com
-#	Extrapol	Cp integration
-#	Ref		RHF79
-
-Heazlewoodite
-	Ni3S2 + 4 H+ + 0.5 O2 = H2O + 2 HS- + 3 Ni+2
-	log_k		28.2477
-	-delta_H	-270.897	kJ/mol
-#	deltafH		-203.012	kJ/mol
-	-analytic	-3.5439e2 -1.1740e-1 2.1811e4 1.3919e2 3.4044e2
-#	Range		0-300
-	-Vm		40.95 # thermo.com.V8.R6+.tdat
-#	Extrapol	Cp integration
-#	Ref		WEP+82
-
-Hedenbergite
-	CaFe(SiO3)2 + 4 H+ = Ca+2 + Fe+2 + 2 H2O + 2 SiO2
-	log_k		19.6060
-	-delta_H	-124.507	kJ/mol
-#	deltafH		-678.276	kcal/mol
-	-analytic	-1.9473e1 1.5288e-3 1.2910e4 2.1729 -9.0058e5
-#	Range		0-350
-	-Vm		68.27
-#	Extrapol	supcrt92
-#	Ref		HDN+78
-
-Hematite
-	Fe2O3 + 6 H+ = 2 Fe+3 + 3 H2O
-	log_k		0.1086
-	-delta_H	-129.415	kJ/mol
-#	deltafH		-197.72		kcal/mol
-	-analytic	-2.2015e2 -6.0290e-2 1.1812e4 8.0253e1 1.8438e2
-#	Range		0-350
-	-Vm		30.274
-#	Extrapol	supcrt92
-#	Ref		HDN+78
-
-Hercynite
-	FeAl2O4 + 8 H+ = Fe+2 + 2 Al+3 + 4 H2O
-	log_k		28.8484
-	-delta_H	-345.961	kJ/mol
-#	deltafH		-1966.45	kJ/mol
-	-analytic	-3.1848e2 -7.9501e-2 2.5892e4 1.1483e2 4.0412e2
-#	Range		0-300
-	-Vm		40.75 # thermo.com.V8.R6+.tdat
-#	Extrapol	Cp integration
-#	Ref		RHF79
-
-Hillebrandite
-	Ca2SiO3(OH)2:0.17H2O + 4 H+ = SiO2 + 2 Ca+2 + 3.17 H2O
-	log_k		36.8190
-	-delta_H	-203.074	kJ/mol
-#	deltafH		-637.404	kcal/mol
-	-analytic	-1.9360e1 -7.5176e-3 1.1947e4 8.0558 -1.4504e5
-#	Range		0-300
-	-Vm		71.79 # thermo.com.V8.R6+.tdat
-#	Extrapol	Cp integration
-#	Ref		82sar/bar
-
-Huntite
-	CaMg3(CO3)4 + 4 H+ = Ca+2 + 3 Mg+2 + 4 HCO3-
-	log_k		10.3010
-	-delta_H	-171.096	kJ/mol
-#	deltafH		-1082.6		kcal/mol
-	-analytic	-6.5e2 -1.9671e-1 2.4815e4 2.5688e2 3.8740e2
-#	Range		0-350
-	-Vm		122.9
-#	Extrapol	supcrt92
-#	Ref		HDN+78
-
-Hydromagnesite
-	Mg5(CO3)4(OH)2:4H2O + 6 H+ = 4 HCO3- + 5 Mg+2 + 6 H2O
-	log_k		30.8539
-	-delta_H	-289.696	kJ/mol
-#	deltafH		-1557.09	kcal/mol
-	-analytic	-7.9288e2 -2.1448e-1 3.6749e4 3.0888e2 5.7367e2
-#	Range		0-350
-	-Vm		208.8
-#	Extrapol	supcrt92
-#	Ref		HDN+78
-
-Hydrophilite
-	CaCl2 = Ca+2 + 2 Cl-
-	log_k		11.7916
-	-delta_H	-81.4545	kJ/mol
-#	deltafH		-795.788	kJ/mol
-	-analytic	-2.2278e2 -8.1414e-2 9.0298e3 9.2349e1 1.4097e2
-#	Range		0-300
-	-Vm		49.99 # Webmineral.com
-#	Extrapol	Cp integration
-#	Ref		RHF79
-
-Hydroxyapatite
-	Ca5(OH)(PO4)3 + 4 H+ = H2O + 3 HPO4-2 + 5 Ca+2
-	log_k		-3.0746
-	-delta_H	-191.982	kJ/mol
-#	deltafH		-6685.52	kJ/mol
-	-analytic	-8.5221e2 -2.9430e-1 2.8125e4 3.4044e2 4.3911e2
-#	Range		0-300
-	-Vm		128.9
-#	Extrapol	Cp integration
-#	Ref		RHF79
-
-Ice
-	H2O = H2O
-	log_k		0.1387
-	-delta_H	6.74879		kJ/mol
-#	deltafH		-69.93		kcal/mol
-	-analytic	-2.3260e1 4.7948e-4 7.7351e2 8.3499 1.3143e1
-#	Range		0-200
-	-Vm		19.635 # thermo.com.V8.R6+.tdat
-#	Extrapol	Constant H approx
-#	Ref		87kee/rup
-
-Ilmenite
-	FeTiO3 + 2 H+ + H2O = Fe+2 + Ti(OH)4
-	log_k		0.9046
-#	deltafH		-1236.65	kJ/mol
-	-Vm		32.15 # Webmineral.com
-#	Ref		RHF79
-
-Jadeite
-	NaAl(SiO3)2 + 4 H+ = Al+3 + Na+ + 2 H2O + 2 SiO2
-	log_k		8.3888
-	-delta_H	-84.4415	kJ/mol
-#	deltafH		-722.116	kcal/mol
-	-analytic	1.5934 5.0757e-3 9.5602e3 -7.0164 -8.4454e5
-#	Range		0-350
-	-Vm		60.4
-#	Extrapol	supcrt92
-#	Ref		HDN+78
-
-Jarosite
-	KFe3(SO4)2(OH)6 + 6 H+ = K+ + 2 SO4-2 + 3 Fe+3 + 6 H2O
-	log_k		-9.3706
-	-delta_H	-191.343	kJ/mol
-#	deltafH		-894.79		kcal/mol
-	-analytic	-1.0813e2 -5.0381e-2 9.6893e3 3.2832e1 1.6457e2
-#	Range		0-200
-	-Vm		162.07 # Webmineral.com
-#	Extrapol	Constant H approx
-#	Ref		75kas/bor
-
-K
-	K + H+ + 0.25 O2 = 0.5 H2O + K+
-	log_k		70.9861
-	-delta_H	-392.055	kJ/mol
-#	deltafH		0		kJ/mol
-	-analytic	-3.1102e1 -1.0003e-2 2.1338e4 1.3534e1 3.3296e2
-#	Range		0-300
-	-Vm		45.94 # Webelements.com
-#	Extrapol	Cp integration
-#	Ref		CWM89
-
-K-Feldspar
-	KAlSi3O8 + 4 H+ = Al+3 + K+ + 2 H2O + 3 SiO2
-	log_k		-0.2753
-	-delta_H	-23.9408	kJ/mol
-#	deltafH		-949.188	kcal/mol
-	-analytic	-1.0684 1.3111e-2 1.1671e4 -9.9129 -1.5855e6
-#	Range		0-350
-	-Vm		108.87
-#	Extrapol	supcrt92
-#	Ref		HDN+78
-
-K2O
-	K2O + 2 H+ = H2O + 2 K+
-	log_k		84.0405
-	-delta_H	-427.006	kJ/mol
-#	deltafH		-86.8		kcal/mol
-	-analytic	-1.8283e1 -5.2255e-3 2.3184e4 1.0553e1 3.6177e2
-#	Range		0-350
-	-Vm		40.085 # gfw/density
-#	Extrapol	supcrt92
-#	Ref		HDN+78
-
-KAl(SO4)2
-	KAl(SO4)2 = Al+3 + K+ + 2 SO4-2
-	log_k		3.3647
-	-delta_H	-139.485	kJ/mol
-#	deltafH		-2470.29	kJ/mol
-	-analytic	-4.2785e2 -1.6303e-1 1.5311e4 1.7312e2 2.3904e2
-#	Range		0-300
-	-Vm		146.71 # gfw/density
-#	Extrapol	Cp integration
-#	Ref		RHF79
-
-Kalsilite
-	KAlSiO4 + 4 H+ = Al+3 + K+ + SiO2 + 2 H2O
-	log_k		10.8987
-	-delta_H	-108.583	kJ/mol
-#	deltafH		-509.408	kcal/mol
-	-analytic	-6.7595 -7.4301e-3 6.5380e3 1.8999e-1 -2.2880e5
-#	Range		0-350
-	-Vm		59.89
-#	Extrapol	supcrt92
-#	Ref		HDN+78
-
-Kaolinite
-	Al2Si2O5(OH)4 + 6 H+ = 2 Al+3 + 2 SiO2 + 5 H2O
-	log_k		6.8101
-	-delta_H	-151.779	kJ/mol
-#	deltafH		-982.221	kcal/mol
-	-analytic	1.6835e1 -7.8939e-3 7.7636e3 -1.2190e1 -3.2354e5
-#	Range		0-350
-	-Vm		99.52
-#	Extrapol	supcrt92
-#	Ref		HDN+78 differ by 1.6 log K at 0C, 0.4 log K at 350C
-
-KerogenC128
-	C128H68O7 + 141.5 O2 = 128 CO2 + 34 H2O
-	log_k		10740.654
-	-delta_H	-14623.902	kcal/mol
-	-analytic	23405.37 -54.726 0 0 0 0.041
-#	Range		0-350
-	-Vm		1320.7
-#	Extrapol	supcrt92
-#	Ref		RH98, Hel+09
-
-KerogenC292
-	C292H288O12 + 358 O2 = 292 CO2 + 144 H2O
-	log_k		27153.69
-	-delta_H	-36994.127	kcal/mol
-	-analytic	59184.26 -138.37 0 0 0 0.10
-#	Range		0-350
-	-Vm		3398.2
-#	Extrapol	supcrt92
-#	Ref		RH98, Hel+09
-
-KerogenC515
-	C515H596O72 + 628 O2 = 515 CO2 + 298 H2O
-	log_k		48112.16
-	-delta_H 	-65346.703	kcal/mol
-	-analytic	104660.55 -244.27 0 0 0 0.183
-#	Range		0-350
-	-Vm		6989.3
-#	Extrapol	supcrt92
-#	Ref		RH98, Hel+09
-
-Kyanite
-	Al2SiO5 + 6 H+ = SiO2 + 2 Al+3 + 3 H2O
-	log_k		15.6740
-	-delta_H	-230.919	kJ/mol
-#	deltafH		-616.897	kcal/mol
-	-analytic	-7.3335e1 -3.2853e-2 1.2166e4 2.3412e1 1.8986e2
-#	Range		0-175
-	-Vm		44.09
-#	Extrapol	supcrt92
-#	Ref		HDN+78
-
-Larnite
-	Ca2SiO4 + 4 H+ = SiO2 + 2 Ca+2 + 2 H2O
-	log_k		38.4665
-	-delta_H	-227.061	kJ/mol
-#	deltafH		-551.74		kcal/mol
-	-analytic	2.6900e1 -2.1833e-3 1.0900e4 -9.5257 -7.2537e4
-#	Range		0-300
-	-Vm		51.6 # HDN+78
-#	Extrapol	Cp integration
-#	Ref		82sar/bar
-
-Laumontite
-	CaAl2Si4O12:4H2O + 8 H+ = Ca+2 + 2 Al+3 + 4 SiO2 + 8 H2O
-	log_k		13.6667
-	-delta_H	-184.657	kJ/mol
-#	deltafH		-1728.66	kcal/mol
-	-analytic	1.1904 8.1763e-3 1.9005e4 -1.4561e1 -1.5851e6
-#	Range		0-350
-	-Vm		207.55
-#	Extrapol	supcrt92
-#	Ref		HDN+78 differ by 1.7 log K at 0C, 0.1 log K at 350C
-
-Lawrencite
-	FeCl2 = Fe+2 + 2 Cl-
-	log_k		9.0945
-	-delta_H	-84.7665	kJ/mol
-#	deltafH		-341.65		kJ/mol
-	-analytic	-2.2798e2 -8.1819e-2 9.2620e3 9.3097e1 1.4459e2
-#	Range		0-300
-	-Vm		40.31 # Webmineral.com
-#	Extrapol	Cp integration
-#	Ref		RHF79
-
-Lawsonite
-	CaAl2Si2O7(OH)2:H2O + 8 H+ = Ca+2 + 2 Al+3 + 2 SiO2 + 6 H2O
-	log_k		22.2132
-	-delta_H	-244.806	kJ/mol
-#	deltafH		-1158.1		kcal/mol
-	-analytic	1.3995e1 -1.7668e-2 1.0119e4 -8.3100 1.5789e2
-#	Range		0-350
-	-Vm		101.32
-#	Extrapol	supcrt92
-#	Ref		HDN+78
-
-Li
-	Li + H+ +0.25 O2 = 0.5 H2O + Li+
-	log_k		72.7622
-	-delta_H	-418.339	kJ/mol
-#	deltafH		0		kJ/mol
-	-analytic	-1.0227e2 -1.8118e-2 2.6262e4 3.8056e1 -1.6166e5
-#	Range		0-300
-	-Vm		13.017 # thermo.com.V8.R6+.tdat
-#	Extrapol	Cp integration
-#	Ref		CWM89
-
-Lime
-	CaO + 2 H+ = Ca+2 + H2O
-	log_k		32.5761
-	-delta_H	-193.832	kJ/mol
-#	deltafH		-151.79		kcal/mol
-	-analytic	-7.2686e1 -1.7654e-2 1.2199e4 2.8128e1 1.9037e2
-#	Range		0-350
-	-Vm		16.764
-#	Extrapol	supcrt92
-#	Ref		HDN+78
-
-Linnaeite
-	Co3S4 + 4 H+ = Co+2 + 2 Co+3 + 4 HS-
-	log_k		-106.9017
-	-delta_H	420.534		kJ/mol
-#	deltafH		-85.81		kcal/mol
-	-analytic	-6.0034e2 -2.0179e-1 -9.2145e3 2.3618e2 -1.4361e2
-#	Range		0-300
-	-Vm		63.55 # Webmineral.com
-#	Extrapol	Cp integration
-#	Ref		78vau/cra
-
-Lizardite
-	Mg3Si2O5(OH)4 + 6 H+ = 2 SiO2 + 3 Mg+2 + 5 H2O
-	log_k		30.560
-	-analytic	7.886e1 -2.108e-1 0 0 0 1.637e-4
-#	Range		0-300
-	-Vm		107.31
-#	Extrapol	supcrt92
-#	Ref		Wilson+06
-
-Lopezite
-	K2Cr2O7 + H2O =  2 CrO4-2 + 2 H+ + 2 K+
-	log_k		-17.4366
-	-delta_H	81.9227		kJ/mol
-#	deltafH		-493.003	kcal/mol
-	-analytic	7.8359e1 -2.2908e-2 -9.3812e3 -2.3245e1 -1.5933e2
-#	Range		0-200
-	-Vm		109.93 # thermo.com.V8.R6+.tdat
-#	Extrapol	Constant H Approx
-#	Ref		76del/hal
-
-Magnesiochromite
-	MgCr2O4 + 8 H+ = Mg+2 + 2 Cr+3 + 4 H2O
-	log_k		21.6927
-	-delta_H	-302.689	kJ/mol
-#	deltafH		-1783.6		kJ/mol
-	-analytic	-1.7376e2 -8.7429e-3 2.1600e4 5.0762e1 3.6685e2
-#	Range		0-200
-	-Vm		43.564 # thermo.com.V8.R6+.tdat
-#	Extrapol	Constant H Approx
-#	Ref		WEP+82
-
-Magnesite
-	MgCO3 + H+ = HCO3- + Mg+2
-	log_k		2.2936
-	-delta_H	-44.4968	kJ/mol
-#	deltafH		-265.63		kcal/mol
-	-analytic	-1.6665e2 -4.9469e-2 6.4344e3 6.5506e1 1.0045e2
-#	Range		0-350
-	-Vm		28.018
-#	Extrapol	supcrt92
-#	Ref		HDN+78
-
-Magnetite
-	Fe3O4 + 8 H+ = Fe+2 + 2 Fe+3 + 4 H2O
-	log_k		10.4724
-	-delta_H	-216.597	kJ/mol
-#	deltafH		-267.25		kcal/mol
-	-analytic	-3.0510e2 -7.9919e-2 1.8709e4 1.1178e2 2.9203e2
-#	Range		0-350
-	-Vm		44.524
-#	Extrapol	supcrt92
-#	Ref		HDN+78
-
-Malachite
-	Cu2CO3(OH)2 + 3 H+ = HCO3- + 2 Cu+2 + 2 H2O
-	log_k		5.9399
-	-delta_H	-76.2827	kJ/mol
-#	deltafH		-251.9		kcal/mol
-	-analytic	-2.7189e2 -6.9454e-2 1.1451e4 1.0511e2 1.7877e2
-#	Range		0-350
-	-Vm		54.86
-#	Extrapol	supcrt92
-#	Ref		HDN+78
-
-Manganosite
-	MnO + 2 H+ = H2O + Mn+2
-	log_k		17.9240
-	-delta_H	-121.215	kJ/mol
-#	deltafH		-92.07		kcal/mol
-	-analytic	-8.4114e1 -1.8490e-2 8.7792e3 3.1561e1 1.3702e2
-#	Range		0-350
-	-Vm		13.221
-#	Extrapol	supcrt92
-#	Ref		HDN+78
-
-Margarite
-	CaAl4Si2O10(OH)2 + 14 H+ = Ca+2 + 2 SiO2 + 4 Al+3 + 8 H2O
-	log_k		41.0658
-	-delta_H	-522.192	kJ/mol
-#	deltafH		-1485.8		kcal/mol
-	-analytic	-2.3138e2 -8.2788e-2 3.0154e4 7.9148e1 4.7060e2
-#	Range		0-350
-	-Vm		129.4
-#	Extrapol	supcrt92
-#	Ref		HDN+78 differ by 3.3 log K at 0C, 1.1 log K at 350C
-
-Maximum_Microcline
-	KAlSi3O8 + 4 H+ = Al+3 + K+ + 2 H2O + 3 SiO2
-	log_k		-0.2753
-	-delta_H	-23.9408	kJ/mol
-#	deltafH		-949.188	kcal/mol
-	-analytic	-9.4387 1.3561e-2 1.2656e4 -7.4925 -1.6795e6
-#	Range		0-350
-	-Vm		108.741
-#	Extrapol	supcrt92
-#	Ref		HDN+78
-
-Mayenite
-	Ca12Al14O33 + 66 H+ = 12 Ca+2 + 14 Al+3 + 33 H2O
-	log_k		494.2199
-	-delta_H	-4056.77	kJ/mol
-#	deltafH		-4644		kcal/mol
-	-analytic	-1.4778e3 -2.9898e-1 2.4918e5 4.9518e2 4.2319e3
-#	Range		0-200
-	-Vm		517.41 # thermo.com.V8.R6+.tdat
-#	Extrapol	Constant H approx
-#	Ref		82sar/bar
-
-Melanterite
-	FeSO4:7H2O = Fe+2 + SO4-2 + 7 H2O
-	log_k		-2.3490
-	-delta_H	11.7509		kJ/mol
-#	deltafH		-3014.48	kJ/mol
-	-analytic	-2.6230e2 -7.2469e-2 6.5854e3 1.0484e2 1.0284e2
-#	Range		0-300
-	-Vm		146.48 # Marion+08
-#	Extrapol	Cp integration
-#	Ref		RHF79
-
-Merwinite
-	MgCa3(SiO4)2 + 8 H+ = Mg+2 + 2 SiO2 + 3 Ca+2 + 4 H2O
-	log_k		68.5140
-	-delta_H	-430.069	kJ/mol
-#	deltafH		-1090.8		kcal/mol
-	-analytic	-2.2524e2 -4.2525e-2 3.5619e4 7.9984e1 -9.8259e5
-#	Range		0-350
-	-Vm		104.4
-#	Extrapol	supcrt92
-#	Ref		HDN+78
-
-Mesolite
-	Na.676Ca.657Al1.99Si3.01O10:2.647H2O + 7.96 H+ = 0.657 Ca+2 + 0.676 Na+ + 1.99 Al+3 + 3.01 SiO2 + 6.627 H2O
-	log_k		13.6191
-	-delta_H	-179.744	kJ/mol
-#	deltafH		-5947.05	kJ/mol
-	-analytic	7.1993 5.9356e-3 1.4717e4 -1.3627e1 -9.8863e5
-#	Range		0-300
-	-Vm		171.2 # thermo.com.V8.R6+.tdat
-#	Extrapol	Cp integration
-#	Ref		89db 6
-
-Mg
-	Mg + 2 H+ + 0.5 O2 = H2O + Mg+2
-	log_k		122.5365
-	-delta_H	-745.731	kJ/mol
-#	deltafH		0		kJ/mol
-	-analytic	-6.5988e1 -1.9356e-2 4.0318e4 2.3862e1 6.2914e2
-#	Range		0-300
-	-Vm		13.996 # thermo.com.V8.R6+.tdat
-#	Extrapol	Cp integration
-#	Ref		CWM89
-
-MgOHCl
-	MgOHCl + H+ = Cl- + H2O + Mg+2
-	log_k		15.9138
-	-delta_H	-118.897	kJ/mol
-#	deltafH		-191.2		kcal/mol
-	-analytic	-1.6614e2 -4.9715e-2 1.0311e4 6.5578e1 1.6093e2
-#	Range		0-300
-	-Vm		33.23 # thermo.com.V8.R6+.tdat
-#	Extrapol	Cp integration
-#	Ref		73bar/kna
-
-MgSO4
-	MgSO4 = Mg+2 + SO4-2
-	log_k		4.8781
-	-delta_H	-90.6421	kJ/mol
-#	deltafH		-1284.92	kJ/mol
-	-analytic	-2.2439e2 -7.9688e-2 9.3058e3 8.9622e1 1.4527e2
-#	Range		0-300
-	-Vm		45.25 # thermo.com.V8.R6+.tdat
-#	Extrapol	Cp integration
-#	Ref		WEP+82
-
-Millerite
-	NiS + H+ = HS- + Ni+2
-	log_k		-8.0345
-	-delta_H	12.089		kJ/mol
-#	deltafH		-82.171		kJ/mol
-	-analytic	-1.4848e2 -4.8834e-2 2.6981e3 5.8976e1 4.2145e1
-#	Range		0-300
-	-Vm		16.89 # thermo.com.V8.R6+.tdat
-#	Extrapol	Cp integration
-#	Ref		WEP+82
-
-Minnesotaite
-	Fe3Si4O10(OH)2 + 6 H+ = 3 Fe+2 + 4 H2O + 4 SiO2
-	log_k		13.9805
-	-delta_H	-105.211	kJ/mol
-#	deltafH		-1153.37	kcal/mol
-	-analytic	-1.8812e1 1.7261e-2 1.9804e4 -6.4410 -2.0433e6
-#	Range		0-300
-	-Vm		147.86 # HDN+78
-#	Extrapol	Cp integration
-#	Ref		78wol, Wilson+06 differ by 2.6 log K at 0C, 1.6 log K at 350C
-
-Mirabilite
-	Na2SO4:10H2O = SO4-2 + 2 Na+ + 10 H2O
-	log_k		-1.1398
-	-delta_H	79.4128		kJ/mol
-#	deltafH		-4328		kJ/mol
-	-analytic	-2.1877e2 -3.6692e-3 5.9214e3 8.0361e1 1.0063e2
-#	Range		0-200
-	-Vm		219.80 # thermo.com.V8.R6+.tdat
-#	Extrapol	Constant H approx
-#	Ref		RHF79
-
-Mn
-	Mn + 2 H+ + 0.5 O2 = H2O + Mn+2
-	log_k		82.9505
-	-delta_H	-500.369	kJ/mol
-#	deltafH		0		kJ/mol
-	-analytic	-6.5558e1 -2.0429e-2 2.7571e4 2.5098e1 4.3024e2
-#	Range		0-300
-	-Vm		7.354 # thermo.com.V8.R6+.tdat
-#	Extrapol	Cp integration
-#	Ref		RHF79
-
-Mn(OH)2(am)
-	Mn(OH)2 + 2 H+ = Mn+2 + 2 H2O
-	log_k		15.3102
-	-delta_H	-97.1779	kJ/mol
-#	deltafH		-695.096	kJ/mol
-	-analytic	-7.8518e1 -7.5357e-3 8.0198e3 2.7955e1 1.3621e2
-#	Range		0-200
-	-Vm		22.36 # thermo.com.V8.R6+.tdat
-#	Extrapol	Constant H approx
-#	Ref		WEP+82
-
-MnCl2:2H2O
-	MnCl2:2H2O = Mn+2 + 2 Cl- + 2 H2O
-	log_k		4.0067
-	-delta_H	-34.4222	kJ/mol
-#	deltafH		-1092.01	kJ/mol
-	-analytic	-6.2823e1 -2.3959e-2 2.9931e3 2.5834e1 5.0850e1
-#	Range		0-200
-	-Vm		71.12 # thermo.com.V8.R6+.tdat
-#	Extrapol	Constant H approx
-#	Ref		WEP+82
-
-MnCl2:4H2O
-	MnCl2:4H2O = Mn+2 + 2 Cl- + 4 H2O
-	log_k		2.7563
-	-delta_H	-10.7019	kJ/mol
-#	deltafH		-1687.41	kJ/mol
-	-analytic	-1.1049e2 -2.3376e-2 4.0458e3 4.3097e1 6.8742e1
-#	Range		0-200
-	-Vm		98.46 # thermo.com.V8.R6+.tdat
-#	Extrapol	Constant H approx
-#	Ref		WEP+82
-
-MnCl2:H2O
-	MnCl2:H2O = H2O + Mn+2 + 2 Cl-
-	log_k		5.5517
-	-delta_H	-50.8019	kJ/mol
-#	deltafH		-789.793	kJ/mol
-	-analytic	-4.5051e1 -2.5923e-2 2.8739e3 1.9674e1 4.8818e1
-#	Range		0-200
-	-Vm		42.27 # gfw/density
-#	Extrapol	Constant H approx
-#	Ref		WEP+82
-
-MnSO4
-	MnSO4 = Mn+2 + SO4-2
-	log_k		2.6561
-	-delta_H	-64.8718	kJ/mol
-#	deltafH		-1065.33	kJ/mol
-	-analytic	-2.3088e2 -8.2694e-2 8.1653e3 9.3256e1 1.2748e2
-#	Range		0-300
-	-Vm		46.46 # gfw/density
-#	Extrapol	Cp integration
-#	Ref		RHF79
-
-Mo
-	Mo + 1.5 O2 + H2O = MoO4-2 + 2 H+
-	log_k		109.3230
-	-delta_H	-693.845	kJ/mol
-#	deltafH		0		kJ/mol
-	-analytic	-2.0021e2 -8.3006e-2 4.1629e4 8.0219e1 -3.4570e5
-#	Range		0-300
-	-Vm		9.387 # thermo.com.V8.R6+.tdat
-#	Extrapol	Cp integration
-#	Ref		RHF79
-
-Molysite
-	FeCl3 = Fe+3 + 3 Cl-
-	log_k		13.5517
-	-delta_H	-151.579	kJ/mol
-#	deltafH		-399.24		kJ/mol
-	-analytic	-3.1810e2 -1.2357e-1 1.3860e4 1.3010e2 2.1637e2
-#	Range		0-300
-	-Vm		55.86 # Webmineral.com
-#	Extrapol	Cp integration
-#	Ref		RHF79
-
-Monohydrocalcite
-	CaCO3:H2O + H+ = Ca+2 + H2O + HCO3-
-	log_k		2.6824
-	-delta_H	-20.5648	kJ/mol
-#	deltafH		-1498.29	kJ/mol
-	-analytic	-7.2614e1 -1.7217e-2 3.1850e3 2.8185e1 5.4111e1
-#	Range		0-200
-	-Vm		49.62 # Webmineral.com
-#	Extrapol	Constant H approx
-#	Ref		RHF79
-
-Monticellite
-	CaMgSiO4 + 4 H+ = Ca+2 + Mg+2 + SiO2 + 2 H2O
-	log_k		29.5852
-	-delta_H	-195.711	kJ/mol
-#	deltafH		-540.8		kcal/mol
-	-analytic	1.5730e1 -3.5567e-3 9.0789e3 -6.3007 1.4166e2
-#	Range		0-300
-	-Vm		51.47
-#	Extrapol	supcrt92
-#	Ref		HDN+78
-
-Montmor-Ca
-	Ca.175Mg.35Al1.65Si4O10(OH)2 + 6 H+ = 0.175 Ca+2 + 0.35 Mg+2 + 1.65 Al+3 + 4 H2O + 4 SiO2
-	log_k		2.4952
-	-delta_H	-100.154	kJ/mol
-#	deltafH		-1361.5		kcal/mol
-	-analytic	2.459e1	-9.080e-2 0 0 0 5.223e-5
-#	Range		0-300
-	-Vm		136.007
-#	Extrapol	supcrt92, Cp integration
-#	Ref		Catalano13, 88db 3 match
-
-Montmor-K
-	K.35Mg.35Al1.65Si4O10(OH)2 + 6 H+ = 0.35 K+ + 0.35 Mg+2 + 1.65 Al+3 + 4 H2O + 4 SiO2
-	log_k		2.1423
-	-delta_H	-88.184		kJ/mol
-#	deltafH		-1362.83	kcal/mol
-	-analytic	2.022e1	-7.624e-2 0 0 0	4.102e-5
-#	Range		0-300
-	-Vm		140.140
-#	Extrapol	supcrt92, Cp integration
-#	Ref		Catalano13, 88db 3 match
-
-Montmor-Mg
-	Mg.525Al1.65Si4O10(OH)2 + 6 H+ = 0.525 Mg+2 + 1.65 Al+3 + 4 H2O + 4 SiO2
-	log_k		2.3879
-	-delta_H	-102.608	kJ/mol
-#	deltafH		-1357.87	kcal/mol
-	-analytic	2.381e1 -9.031e-2 0 0 0 5.203e-5
-#	Range		0-300
-	-Vm		135.042
-#	Extrapol	supcrt92, Cp integration
-#	Ref		Catalano13, 88db 3 match
-
-Montmor-Na
-	Na.35Mg.35Al1.65Si4O10(OH)2 + 6 H+ = 0.35 Mg+2 + 0.35 Na+ + 1.65 Al+3 + 4 H2O + 4 SiO2
-	log_k		2.4844
-	-delta_H	-93.2165	kJ/mol
-#	deltafH		-1360.69	kcal/mol
-	-analytic	2.348e1	-8.604e-2 0 0 0 4.951e-5
-#	Range		0-300
-	-Vm		137.449
-#	Extrapol	supcrt92, Cp integration
-#	Ref		Catalano13, 88db 3 match, but differ from Wilson+06 by 3.4 log K at 0C, 1.7 log K at 300C
-
-Mordenite
-	Ca.2895Na.361Al.94Si5.06O12:3.468H2O + 3.76 H+ = 0.2895 Ca+2 + 0.361 Na+ + 0.94 Al+3 + 5.06 SiO2 + 5.348 H2O
-	log_k		-5.1969
-	-delta_H	16.7517		kJ/mol
-#	deltafH		-6736.64	kJ/mol
-	-analytic	-5.4675e1 3.2513e-2 2.3412e4 -1.0419 -3.2292e6
-#	Range		0-300
-	-Vm		209.90 # thermo.com.V8.R6+.tdat
-#	Extrapol	Cp integration
-#	Ref		91joh/tas
-
-Morenosite
-	NiSO4:7H2O = Ni+2 + SO4-2 + 7 H2O
-	log_k		-2.0140
-	-delta_H	12.0185		kJ/mol
-#	deltafH		-2976.46	kJ/mol
-	-analytic	-2.6654e2 -7.2132e-2 6.7983e3 1.0636e2 1.0616e2
-#	Range		0-300
-	-Vm		144.17 # thermo.com.V8.R6+.tdat
-#	Extrapol	Cp integration
-#	Ref		WEP+82
-
-Muscovite
-	KAl3Si3O10(OH)2 + 10 H+ = K+ + 3 Al+3 + 3 SiO2 + 6 H2O
-	log_k		13.5858
-	-delta_H	-243.224	kJ/mol
-#	deltafH		-1427.41	kcal/mol
-	-analytic	3.3085e1 -1.2425e-2 1.2477e4 -2.0865e1 -5.4692e5
-#	Range		0-350
-	-Vm		140.71
-#	Extrapol	supcrt92
-#	Ref		HDN+78
-
-Na
-	Na + H+ + 0.25 O2 = 0.5 H2O + Na+
-	log_k		67.3804
-	-delta_H	-380.185	kJ/mol
-#	deltafH		0		kJ/mol
-	-analytic	-4.0458e1 -8.7899e-3 2.1223e4 1.5927e1 -1.2715e4
-#	Range		0-300
-	-Vm		23.812 # thermo.com.V8.R6+.tdat
-#	Extrapol	Cp integration
-#	Ref		CWM89
-
-Na2CO3
-	Na2CO3 + H+ = HCO3- + 2 Na+
-	log_k		11.1822
-	-delta_H	-39.8526	kJ/mol
-#	deltafH		-1130.68	kJ/mol
-	-analytic	-1.5495e2 -4.3374e-2 6.4821e3 6.3571e1 1.0119e2
-#	Range		0-300
-	-Vm		41.86 # thermo.com.V8.R6+.tdat
-#	Extrapol	Cp integration
-#	Ref		WEP+82
-
-Na2CO3:7H2O
-	Na2CO3:7H2O + H+ = HCO3- + 2 Na+ + 7 H2O
-	log_k		9.9459
-	-delta_H	27.7881		kJ/mol
-#	deltafH		-3199.19	kJ/mol
-	-analytic	-2.0593e2 -3.4509e-3 8.1601e3 7.6594e1 1.3864e2
-#	Range		0-200
-	-Vm		153.71 # thermo.com.V8.R6+.tdat
-#	Extrapol	Constant H approx
-#	Ref		WEP+82
-
-Na2Cr2O7
-	Na2Cr2O7 + H2O = 2 CrO4-2 + 2 H+ + 2 Na+
-	log_k		-10.1597
-	-delta_H	21.9702		kJ/mol
-#	deltafH		-473		kcal/mol
-	-analytic	4.4885e1 -2.4919e-2 -5.0321e3 -1.2430e1 -8.5468e1
-#	Range		0-200
-	-Vm		103.96 # gfw/density
-#	Extrapol	Constant H approx
-#	Ref		76del/hal
-
-Na2CrO4
-	Na2CrO4 = CrO4-2 + 2 Na+
-	log_k		2.9103
-	-delta_H	-19.5225	kJ/mol
-#	deltafH		-320.8		kcal/mol
-	-analytic	5.4985 -9.9008e-3 1.0510e2
-#	Range		0-200
-	-Vm		59.48 # thermo.com.V8.R6+.tdat
-#	Extrapol	Constant H approx
-#	Ref		76del/hal
-
-Na2O
-	Na2O + 2 H+ = H2O + 2 Na+
-	log_k		67.4269
-	-delta_H	-351.636	kJ/mol
-#	deltafH		-99.14		kcal/mol
-	-analytic	-6.3585e1 -8.4695e-3 2.0923e4 2.5601e1 3.2651e2
-#	Range		0-350
-	-Vm		25
-#	Extrapol	supcrt92
-#	Ref		HDN+78
-
-Na2SiO3
-	Na2SiO3 + 2 H+ = H2O + SiO2 + 2 Na+
-	log_k		22.2418
-	-delta_H	-82.7093	kJ/mol
-#	deltafH		-373.19		kcal/mol
-	-analytic	-3.4928e1 5.6905e-3 1.0284e4 1.1197e1 -6.0134e5
-#	Range		0-300
-	-Vm		50.86 # thermo.com.V8.R6+.tdat
-#	Extrapol	Cp integration
-#	Ref		73bar/kna
-
-Na2U2O7
-	Na2U2O7 + 6 H+ = 2 Na+ + 2 UO2+2 + 3 H2O
-	log_k		22.5917
-	-delta_H	-172.314	kJ/mol
-#	deltafH		-3203.8		kJ/mol
-	-analytic	-8.6640e1 -1.0903e-2 1.1841e4 2.9406e1 1.8479e2
-#	Range		0-300
-	-Vm		95.34 # thermo.com.V8.R6+.tdat
-#	Extrapol	Cp integration
-#	Ref		92gre/fug
-
-NaFeO2
-	NaFeO2 + 4 H+ = Fe+3 + Na+ + 2 H2O
-	log_k		19.8899
-	-delta_H	-163.339	kJ/mol
-#	deltafH		-698.218	kJ/mol
-	-analytic	-7.0047e1 -9.6226e-3 1.0647e4 2.3071e1 1.8082e2
-#	Range		0-200
-	-Vm		33.48 # thermo.com.V8.R6+.tdat
-#	Extrapol	Constant H approx
-#	Ref		WEP+82
-
-NaUO3
-	NaUO3 + 2 H+ = H2O + Na+ + UO2+
-	log_k		8.3371
-	-delta_H	-56.365		kJ/mol
-#	deltafH		-1494.9		kJ/mol
-	-analytic	-3.6363e1 7.0505e-4 4.5359e3 1.1828e1 7.0790e1
-#	Range		0-300
-	-Vm		42.56 # gfw/density
-#	Extrapol	Cp integration
-#	Ref		92gre/fug
-
-Nahcolite
-	NaHCO3 = HCO3- + Na+
-	log_k		-0.1118
-	-delta_H	17.0247		kJ/mol
-#	deltafH		-226.4		kcal/mol
-	-analytic	-2.2282e2 -5.9693e-2 5.4887e3 8.9744e1 8.5712e1
-#	Range		0-300
-	-Vm		38.62 # thermo.com.V8.R6+.tdat
-#	Extrapol	Cp integration
-#	Ref		73bar/kna
-
-Nantokite
-	CuCl = Cl- + Cu+
-	log_k	-6.7623
-	-delta_H	41.9296		kJ/mol
-#	deltafH		-137.329	kJ/mol
-	-analytic	-2.2442e1 -1.1201e-2 -1.8709e3 1.0221e1 -3.1763e1
-#	Range		0-200
-	-Vm		23.92 # thermo.com.V8.R6+.tdat
-#	Extrapol	Constant H approx
-#	Ref		WEP+82
-
-Natrolite
-	Na2Al2Si3O10:2H2O + 8 H+ = 2 Al+3 + 2 Na+ + 3 SiO2 + 6 H2O
-	log_k		18.5204
-	-delta_H	-186.971	kJ/mol
-#	deltafH		-5718.56	kJ/mol
-	-analytic	-2.7712e1 -2.7963e-3 1.6075e4 1.5332 -9.5765e5
-#	Range		0-300
-	-Vm		169.72 # HDN+78
-#	Extrapol	Cp integration
-#	Ref		83joh/flo
-
-Natron
-	Na2CO3:10H2O + H+ = HCO3- + 2 Na+ + 10 H2O
-	log_k		9.6102
-	-delta_H	50.4781		kJ/mol
-#	deltafH		-4079.39	kJ/mol
-	-analytic	-1.9981e2 -2.9247e-2 5.2937e3 8.0973e1 8.2662e1
-#	Range		0-300
-	-Vm		195.99 # thermo.com.V8.R6+.tdat
-#	Extrapol	Cp integration
-#	Ref		WEP+82
-
-Natrosilite
-	Na2Si2O5 + 2 H+ = H2O + 2 Na+ + 2 SiO2
-	log_k		18.1337
-	-delta_H	-51.7686	kJ/mol
-#	deltafH		-590.36		kcal/mol
-	-analytic	-2.7628e1 1.6865e-2 1.3302e4 4.2356 -1.2828e6
-#	Range		0-300
-	-Vm		72.57 # thermo.com.V8.R6+.tdat
-#	Extrapol	Cp integration
-#	Ref		77bar/kna
-
-Nepheline
-	NaAlSiO4 + 4 H+ = Al+3 + Na+ + SiO2 + 2 H2O
-	log_k		13.8006
-	-delta_H	-135.068	kJ/mol
-#	deltafH		-500.241	kcal/mol
-	-analytic	-2.4856e1 -8.8171e-3 8.5653e3 6.0904 -2.2786e5
-#	Range		0-350
-	-Vm		54.16
-#	Extrapol	supcrt92
-#	Ref		HDN+78
-
-Nesquehonite
-	MgCO3:3H2O + H+ = HCO3- + Mg+2 + 3 H2O
-	log_k		4.9955
-	-delta_H	-36.1498	kJ/mol
-#	deltafH		-472.576	kcal/mol
-	-analytic	1.3771e2 -6.0397e-2 -3.5049e4 -1.8831e1 4.4213e6
-#	Range		0-50
-	-Vm		74.79
-#	Extrapol	supcrt92
-#	Ref		HDN+78
-
-NH4Cl 
-	NH4Cl = NH4+ + Cl-
-	log_k		1.3252
-	-analytic	-3.078 1.550e-2 0 0 0 -3.451e-6  
-#	Range		0-30
-	-Vm		34.96
-#	Extrapol	Marion+12
-#	Ref		Marion+12, WangLi11 match 
-
-NH4-feldspar # Buddingtonite (sometimes with +0.5 H2O, especially at low temp)
-	NH4AlSi3O8 + 4H+ = NH4+ + Al+3 + 3 SiO2 + 2 H2O
-	log_k		-2.7243
-	-analytic	-7.434e1 3.080e-1 0 0 0 -2.270e-4
-#	Range		25-325
-	-Vm		114.78 # Webmineral.com (Hovis04: 109.08-112.23)
-#	Extrapol	N17
-#	Ref		Wat81
-
-NH4HCO3
-	NH4HCO3 = NH4+ + HCO3-
-	log_k		-0.0207
-	-analytic	-1.587e1 9.703e-2 0 0 0 -1.472e-4
-#	Range		0-40
-	-Vm		50.04
-#	Extrapol	Marion+12
-#	Ref		Marion+12
-
-NH4-muscovite # Tobelite
-	NH4Al3Si3O10(OH)2 + 10 H+ = NH4+ + 3 Al+3 + 3 SiO2 + 6 H2O
-	log_k		6.8109
-	-analytical	-6.638e1 3.170e-1 0 0 0 -2.386e-4
-#	Range		25-325
-	-Vm		146.07 # Hovis04
-#	Extrapol	N17
-#	Ref		Wat81
-
-Ni
-	Ni + 2 H+ + 0.5 O2 = H2O + Ni+2
-	log_k		50.9914
-	-delta_H	-333.745	kJ/mol
-#	deltafH		0		kcal/mol
-	-analytic	-5.8308e1 -2.0133e-2 1.8444e4 2.1590e1 2.8781e2
-#	Range		0-350
-	-Vm		6.588
-#	Extrapol	supcrt92
-#	Ref		HDN+78
-
-Ni(OH)2
-	Ni(OH)2 + 2 H+ = Ni+2 + 2 H2O
-	log_k		12.7485
-	-delta_H	-95.6523	kJ/mol
-#	deltafH		-529.998	kJ/mol
-	-analytic	-6.5279e1 -5.9499e-3 7.3471e3 2.2290e1 1.2479e2
-#	Range		0-200
-	-Vm		22.34 # thermo.com.V8.R6+.tdat
-#	Extrapol	Constant H approx
-#	Ref		WEP+82
-
-Ni2SiO4
-	Ni2SiO4 + 4 H+ = SiO2 + 2 H2O + 2 Ni+2
-	log_k		14.3416
-	-delta_H	-127.629	kJ/mol
-#	deltafH		-341.705	kcal/mol
-	-analytic	-4.0414e1 -1.1194e-2 9.6515e3 1.2026e1 -3.6336e5
-#	Range		0-300
-	-Vm		42.61 # thermo.com.V8.R6+.tdat
-#	Extrapol	Cp integration
-#	Ref		74nau/ryz
-
-NiCl2
-	NiCl2 = Ni+2 + 2 Cl-
-	log_k		8.6113
-	-delta_H	-82.7969	kJ/mol
-#	deltafH		-305.336	kJ/mol
-	-analytic	-1.2416 -2.3139e-2 2.6529e3 3.1696 4.5052e1
-#	Range		0-200
-	-Vm		36.70 # thermo.com.V8.R6+.tdat
-#	Extrapol	Constant H approx
-#	Ref		WEP+82
-
-NiCl2:2H2O
-	NiCl2:2H2O = Ni+2 + 2 Cl- + 2 H2O
-	log_k		3.9327
-	-delta_H	-37.6746	kJ/mol
-#	deltafH		-922.135	kJ/mol
-	-analytic	-4.8814e1 -2.2602e-2 2.5951e3 2.0518e1 4.4086e1
-#	Range		0-200
-	-Vm		64.07 # thermo.com.V8.R6+.tdat
-#	Extrapol	Constant H approx
-#	Ref		WEP+82
-
-NiSO4
-	NiSO4 = Ni+2 + SO4-2
-	log_k		5.3197
-	-delta_H	-90.5092	kJ/mol
-#	deltafH		-873.066	kJ/mol
-	-analytic	-1.8878e2 -7.6403e-2 7.9412e3 7.6866e1 1.2397e2
-#	Range		0-300
-	-Vm		42.05 # thermo.com.V8.R6+.tdat
-#	Extrapol	Cp integration
-#	Ref		WEP+82
-
-NiSO4:6H2O(alpha)
-	NiSO4:6H2O = Ni+2 + SO4-2 + 6 H2O
-	log_k		-2.0072
-	-delta_H	4.37983		kJ/mol
-#	deltafH		-2682.99	kJ/mol
-	-analytic	-1.1937e2 -1.3785e-2 4.1543e3 4.3454e1 7.0587e1
-#	Range		0-200
-	-Vm		126.6 # thermo.com.V8.R6+.tdat
-#	Extrapol	Constant H approx
-#	Ref		WEP+82
-
-Nickelbischofite
-	NiCl2:6H2O = Ni+2 + 2 Cl- + 6 H2O
-	log_k		3.1681
-	-delta_H	0.064088	kJ/mol
-#	deltafH		-2103.23	kJ/mol
-	-analytic	-1.4340e2 -2.1257e-2 5.1858e3 5.4759e1 8.8112e1
-#	Range		0-200
-	-Vm		123.15 # thermo.com.V8.R6+.tdat
-#	Extrapol	Constant H approx
-#	Ref		WEP+82
-
-Ningyoite
-	CaUP2O8:2H2O + 2 H+ = Ca+2 + U+4 + 2 H2O + 2 HPO4-2
-	log_k		-29.7931
-	-delta_H	-36.4769	kJ/mol
-#	deltafH		-1016.65	kcal/mol
-	-analytic	-1.0274e2 -4.9041e-2 1.7779e3 3.2973e1 3.0227e1
-#	Range		0-200
-	-Vm		116.77 # Webmineral.com
-#	Extrapol	Constant H approx
-#	Ref		78lan
-
-Niter
-	KNO3 = K+ + NO3-
-	log_k		-0.2061
-	-delta_H	35.4794		kJ/mol
-#	deltafH		-494.46		kJ/mol
-	-analytic	-6.5607e1 -2.8165e-2 -4.0131e2 3.0361e1 -6.2425
-#	Range		0-300
-	-Vm		48.04 # Marion+05
-#	Extrapol	Cp integration
-#	Ref		RHF79
-
-Nontronite-Ca
-	Ca.175Fe2Al.35Si3.65H2O12 + 7.4 H+ = 0.175 Ca+2 + 0.35 Al+3 + 2 Fe+3 + 3.65 SiO2 + 4.7 H2O
-	log_k		-11.5822
-	-delta_H	-38.138		kJ/mol
-#	deltafH		-1166.7		kcal/mol
-	-analytic	3.697 -4.892e-2 0 0 0 1.489e-5
-#	Range		0-300
-	-Vm		137.780
-#	Extrapol	supcrt92, Cp integration
-#	Ref		Catalano13, 78wol differ by 2.6 log K at 0C, 0.2 log K at 300C
-
-Nontronite-K
-	K.35Fe2Al.35Si3.65H2O12 + 7.4 H+ = 0.35 Al+3 + 0.35 K+ + 2 Fe+3 + 3.65 SiO2 + 4.7 H2O
-	log_k		-11.8648
-	-delta_H	-26.5822	kJ/mol
-#	deltafH		-1167.93	kcal/mol
-	-analytic	-1.959 -3.115e-2 0 0 0 1.139e-6
-#	Range		0-300
-	-Vm		141.913
-#	Extrapol	supcrt92, Cp integration
-#	Ref		Catalano13, 78wol differ by 1.1 log K at 0C, 0.5 log K at 300C
-
-Nontronite-Mg
-	Mg.175Fe2Al.35Si3.65H2O12 + 7.4 H+ = 0.175 Mg+2 + 0.35 Al+3 + 2 Fe+3 + 3.65 SiO2 + 4.7 H2O
-	log_k		-11.6200
-	-delta_H	-41.1779	kJ/mol
-#	deltafH		-1162.93	kcal/mol
-	-analytic	2.476 -4.730e-2 0 0 0 1.382e-5
-#	Range		0-300
-	-Vm		136.815
-#	Extrapol	supcrt92, Cp integration
-#	Ref		Catalano13, 78wol
-
-Nontronite-Na
-	Na.35Fe2Al.35Si3.65H2O12 + 7.4 H+ = 0.35 Al+3 + 0.35 Na+ + 2 Fe+3 + 3.65 SiO2 + 4.7 H2O
-	log_k		-11.5263
-	-delta_H	-31.5687	kJ/mol
-#	deltafH		-1165.8		kcal/mol
-	-analytic	1.106 -4.045e-2 0 0 0 9.229e-6
-#	Range		0-300
-	-Vm		139.221
-#	Extrapol	supcrt92, Cp integration
-#	Ref		Catalano13, 78wol differ by 1.7 log K at 0C, 0.2 log K at 300C
-
-Okenite
-	CaSi2O4(OH)2:H2O + 2 H+ = Ca+2 + 2 SiO2 + 3 H2O
-	log_k		10.3816
-	-delta_H	-19.4974	kJ/mol
-#	deltafH		-749.641	kcal/mol
-	-analytic	-7.7353e1 1.5091e-2 1.3023e4 2.1337e1 -1.1831e6
-#	Range		0-300
-	-Vm		94.77 # thermo.com.V8.R6+.tdat
-#	Extrapol	Cp integration
-#	Ref		82sar/bar
-
-P
-	P + 1.5 H2O + 1.25 O2 = HPO4-2 + 2 H+
-	log_k		132.1032
-	-delta_H	-848.157	kJ/mol
-#	deltafH		0		kJ/mol
-	-analytic	-9.2727e1 -6.8342e-2 4.3465e4 4.0156e1 6.7826e2
-#	Range		0-300
-	-Vm		17.2 # thermo.com.V8.R6+.tdat
-#	Extrapol	Cp integration
-#	Ref		CWM89
-
-Paragonite
-	NaAl3Si3O10(OH)2 + 10 H+ = Na+ + 3 Al+3 + 3 SiO2 + 6 H2O
-	log_k		17.5220
-	-delta_H	-275.056	kJ/mol
-#	deltafH		-1416.96	kcal/mol
-	-analytic	3.5507e1 -1.0720e-2 1.3519e4 -2.2283e1 -4.5657e5
-#	Range		0-350
-	-Vm		132.53
-#	Extrapol	supcrt92
-#	Ref		HDN+78, differ by 2.5 log K at 0C, 0.6 log K at 350C, but match Wilson+06
-
-Pargasite
-	NaCa2Al3Mg4Si6O22(OH)2 + 22 H+ = Na+ + 2 Ca+2 + 3 Al+3 + 4 Mg+2 + 6 SiO2 + 12 H2O
-	log_k		101.9939
-	-delta_H	-880.205	kJ/mol
-#	deltafH		-3016.62	kcal/mol
-	-analytic	-6.7889e1 -3.7817e-2 5.0493e4 9.2705 -1.0163e6
-#	Range		0-350
-	-Vm		273.5
-#	Extrapol	supcrt92
-#	Ref		HDN+78
-
-Periclase
-	MgO + 2 H+ = H2O + Mg+2
-	log_k		21.3354
-	-delta_H	-150.139	kJ/mol
-#	deltafH		-143.8		kcal/mol
-	-analytic	-8.8465e1 -1.8390e-2 1.0414e4 3.2469e1 1.6253e2
-#	Range		0-350
-	-Vm		11.248
-#	Extrapol	supcrt92
-#	Ref		HDN+78
-
-Petalite
-	LiAlSi4O10 + 4 H+ = Al+3 + Li+ + 2 H2O + 4 SiO2
-	log_k		-3.8153
-	-delta_H	-13.1739	kJ/mol
-#	deltafH		-4886.15	kJ/mol
-	-analytic	-6.6355 2.4316e-2 1.5949e4 -1.3341e1 -2.2265e6
-#	Range		0-300
-	-Vm		128.4 # thermo.com.V8.R6+.tdat
-#	Extrapol	Cp integration
-#	Ref		WEP+82
-
-Phlogopite
-	KAlMg3Si3O10(OH)2 + 10 H+ = Al+3 + K+ + 3 Mg+2 + 3 SiO2 + 6 H2O
-	log_k		37.4400
-	-delta_H	-310.503	kJ/mol
-#	deltafH		-1488.07	kcal/mol
-	-analytic	-8.7730e1 -1.7253e-2 2.3748e4 2.4465e1 -8.9045e5
-#	Range		0-350
-	-Vm		149.66
-#	Extrapol	supcrt92
-#	Ref		HDN+78
-
-Polydymite
-	Ni3S4 + 2 H+ = S2-2 + 2 HS- + 3 Ni+2
-	log_k		-48.9062
-#	deltafH		-78.014		kcal/mol
-	-analytic	-1.8030e1 -4.6945e-2 -1.1557e4 8.8339 -1.9625e2
-#	Range		0-200
-	-Vm		64.14 # thermo.com.V8.R6+.tdat
-#	Extrapol	Constant H approx
-#	Ref		78vau/cra
-
-Portlandite
-	Ca(OH)2 + 2 H+ = Ca+2 + 2 H2O
-	log_k		22.5552
-	-delta_H	-128.686	kJ/mol
-#	deltafH		-986.074	kJ/mol
-	-analytic	-8.3848e1 -1.8373e-2 9.3154e3 3.2584e1 1.4538e2
-#	Range		0-300
-	-Vm		33.056 # thermo.com.V8.R6+.tdat
-#	Extrapol	Cp integration
-#	Ref		RHF79
-
-Prehnite
-	Ca2Al2Si3O10(OH)2 + 10 H+ = 2 Al+3 + 2 Ca+2 + 3 SiO2 + 6 H2O
-	log_k		32.9305
-	-delta_H	-311.875	kJ/mol
-#	deltafH		-1481.65	kcal/mol
-	-analytic	-3.5763e1 -2.1396e-2 2.0167e4 6.3554 -7.4967e5
-#	Range		0-350
-	-Vm		140.33
-#	Extrapol	supcrt92
-#	Ref		HDN+78
-
-Pseudowollastonite
-	CaSiO3 + 2 H+ = Ca+2 + H2O + SiO2
-	log_k		13.9997
-	-delta_H	-79.4625	kJ/mol
-#	deltafH		-388.9		kcal/mol
-	-analytic	2.6691e1 6.3323e-3 5.5723e3 -1.1822e1 -3.6038e5
-#	Range		0-300
-	-Vm		40.08 # thermo.com.V8.R6+.tdat
-#	Extrapol	Cp integration
-#	Ref		77bar/kna
-
-Pyridine
-	C5H5N + 6.25 O2 = 5 CO2 + 2.5 H2O + 0.5 N2
-	log_k		490.7474
-	-delta_H	-669.9574	kcal/mol
-	-analytic	1071.04 -2.50773 0 0 0 0.00188
-#	Range		0-350
-	-Vm		64.4
-#	Extrapol	supcrt92
-#	Ref		Hel+98
-
-Pyrite
-	FeS2 + H2O = 0.25 H+ + 0.25 SO4-2 + Fe+2 + 1.75 HS-
-	log_k		-24.6534
-	-delta_H	109.535		kJ/mol
-#	deltafH		-41		kcal/mol
-	-analytic	-2.4195e2 -8.7948e-2 -6.2911e2 9.9248e1 -9.7454
-#	Range		0-350
-	-Vm		23.94
-#	Extrapol	supcrt92
-#	Ref		HDN+78
-
-Pyrolusite
-	MnO2 = 0.5 Mn+2 + 0.5 MnO4-2
-	log_k		-17.6439
-	-delta_H	83.3804		kJ/mol
-#	deltafH		-520.031	kJ/mol
-	-analytic	-1.1541e2 -4.1665e-2 -1.8960e3 4.7094e1 -2.9551e1
-#	Range		0-300
-	-Vm		18.38 # Webmineral.com
-#	Extrapol	Cp integration
-#	Ref		RHF79
-
-Pyrophyllite
-	Al2Si4O10(OH)2 + 6 H+ = 2 Al+3 + 4 H2O + 4 SiO2
-	log_k		0.4397
-	-delta_H	-102.161	kJ/mol
-#	deltafH		-1345.31	kcal/mol
-	-analytic	1.1066e1 1.2707e-2 1.6417e4 -1.9596e1 -1.8791e6
-#	Range		0-350
-	-Vm		126.6
-#	Extrapol	supcrt92
-#	Ref		HDN+78, Wilson+06 match
-
-Pyrrhotite
-	FeS + H+ = Fe+2 + HS-
-	log_k		-3.7193
-	-delta_H	-7.9496		kJ/mol
-#	deltafH		-24		kcal/mol
-	-analytic	-1.5785e2 -5.2258e-2 3.9711e3 6.3195e1 6.2012e1
-#	Range		0-350
-	-Vm		18.2
-#	Extrapol	supcrt92
-#	Ref		HDN+78
-
-Quartz
-	SiO2 = SiO2
-	log_k		-3.9993
-	-delta_H	32.949		kJ/mol
-#	deltafH		-217.65		kcal/mol
-	-analytic	7.7698e-2 1.0612e-2 3.4651e3 -4.3551 -7.2138e5
-#	Range		0-350
-	-Vm		22.68
-#	Extrapol	supcrt92
-#	Ref		HDN+78
-
-Rankinite
-	Ca3Si2O7 + 6 H+ = 2 SiO2 + 3 Ca+2 + 3 H2O
-	log_k		51.9078
-	-delta_H	-302.089	kJ/mol
-#	deltafH		-941.7		kcal/mol
-	-analytic	-9.6393e1 -1.6592e-2 2.4832e4 3.2541e1 -9.4630e5
-#	Range		0-300
-	-Vm		96.13 # thermo.com.V8.R6+.tdat
-#	Extrapol	Cp integration
-#	Ref		77bar/kna
-
-Rhodochrosite
-	MnCO3 + H+ = HCO3- + Mn+2
-	log_k		-0.1928
-	-delta_H	-21.3426	kJ/mol
-#	deltafH		-212.521	kcal/mol
-	-analytic	-1.6195e2 -4.9344e-2 5.0937e3 6.4402e1 7.9531e1
-#	Range		0-350
-	-Vm		31.075
-#	Extrapol	supcrt92
-#	Ref		HDN+78
-
-Rhodonite
-	MnSiO3 + 2 H+ = H2O + Mn+2 + SiO2
-	log_k		9.7301
-	-delta_H	-64.7121	kJ/mol
-#	deltafH		-1319.42	kJ/mol
-	-analytic	2.0585e1 4.9941e-3 4.5816e3 -9.8212 -3.0658e5
-#	Range		0-300
-	-Vm		35.87 # Webmineral.com
-#	Extrapol	Cp integration
-#	Ref		RHF79
-
-Ripidolite
-	Mg3Fe2Al2Si3O10(OH)8 + 16 H+ = 2 Al+3 + 2 Fe+2 + 3 Mg+2 + 3 SiO2 + 12 H2O
-	log_k		60.9638
-	-delta_H	-572.472	kJ/mol
-#	deltafH		-1947.87	kcal/mol
-	-analytic	2.122e2 -6.025e-1 0 0 0 4.579e-4
-#	Range		0-300
-	-Vm		208.614
-#	Extrapol	supcrt92
-#	Ref		Catalano13
-
-Rutherfordine
-	UO2CO3 + H+ = HCO3- + UO2+2
-	log_k		-4.1064
-	-delta_H	-19.4032	kJ/mol
-#	deltafH		-1689.53	kJ/mol
-	-analytic	-8.8224e1 -3.1434e-2 2.6675e3 3.4161e1 4.1650e1
-#	Range		0-300
-	-Vm		57.90 # Webmineral.com
-#	Extrapol	Cp integration
-#	Ref		92gre/fug
-
-Rutile
-	TiO2 + 2 H2O = Ti(OH)4
-	log_k		-9.6452
-#	deltafH		-226.107	kcal/mol
-	-Vm		18.82
-#	Ref		RHF79
-
-S
-	S + H2O = 0.5 O2 + H+ + HS-
-	log_k		-45.0980
-	-delta_H	263.663		kJ/mol
-#	deltafH		0		kJ/mol
-	-analytic	-8.8928e1 -2.8454e-2 -1.1516e4 3.6747e1 -1.7966e2
-#	Range		0-300
-	-Vm		15.511 # thermo.com.V8.R6+.tdat
-#	Extrapol	Cp integration
-#	Ref		CWM89
-
-Saleeite
-	Mg(UO2)2(PO4)2 + 2 H+ = Mg+2 + 2 HPO4-2 + 2 UO2+2
-	log_k		-19.4575
-	-delta_H	-110.816	kJ/mol
-#	deltafH		-1189.61	kcal/mol
-	-analytic	-6.0028e1 -4.4391e-2 3.9168e3 1.6428e1 6.6533e1
-#	Range		0-200
-	-Vm		285.77 # Webmineral.com
-#	Extrapol	Constant H approx
-#	Ref		78lan
-
-Sanidine_high
-	KAlSi3O8 + 4 H+ = Al+3 + K+ + 2 H2O + 3 SiO2
-	log_k		0.9239
-	-delta_H	-35.0284	kJ/mol
-#	deltafH		-946.538	kcal/mol
-	-analytic	-3.4889 1.4495e-2 1.2856e4 -9.8978 -1.6572e6
-#	Range		0-350
-	-Vm		109.008
-#	Extrapol	supcrt92
-#	Ref		HDN+78
-
-Saponite-Fe-Ca
-	Ca.175Fe3Al.35Si3.65O10(OH)2 + 7.4 H+ = 0.175 Ca+2 + 0.35 Al+3 + 3 Fe+2 + 3.65 SiO2 + 4.7 H2O
-	log_k		20.3624
-	-analytic	5.992e1 -1.681e-1 0 0 0 1.174e-4
-#	Range		0-300
-	-Vm		143.506
-#	Extrapol	supcrt92
-#	Ref		Catalano13
-
-Saponite-Fe-Fe
-	Fe3.175Al.35Si3.65O10(OH)2 + 7.4 H+ = 0.35 Al+3 + 3.175 Fe+2 + 3.65 SiO2 + 4.7 H2O
-	log_k		18.9359
-	-analytic	5.762e1 -1.630e-1 0 0 0 1.099e-4
-#	Range		0-300
-	-Vm		142.672
-#	Extrapol	supcrt92
-#	Ref		Catalano13
-
-Saponite-Fe-K
-	K.35Fe3Al.35Si3.65O10(OH)2 + 7.4 H+ = 0.35 K+ + 0.35 Al+3 + 3 Fe+2 + 3.65 SiO2 + 4.7 H2O
-	log_k		18.7937
-	-analytic	5.427e1 -1.504e-1 0 0 0 1.037e-4
-#	Range		0-300
-	-Vm		147.639
-#	Extrapol	supcrt92
-#	Ref		Catalano13
-
-Saponite-Fe-Mg
-	Mg.175Fe3Al.35Si3.65O10(OH)2 + 7.4 H+ = 0.175 Mg+2 + 0.35 Al+3 + 3 Fe+2 + 3.65 SiO2 + 4.7 H2O
-	log_k		19.5290
-	-analytic	5.870e1 -1.665e-1 0 0 0 1.163e-4
-#	Range		0-300
-	-Vm		142.541
-#	Extrapol	supcrt92
-#	Ref		Catalano13
-
-Saponite-Fe-Na
-	Na.35Fe3Al.35Si3.65O10(OH)2 + 7.4 H+ = 0.35 Na+ + 0.35 Al+3 + 3 Fe+2 + 3.65 SiO2 + 4.7 H2O
-	log_k		19.7977
-	-analytic	5.733e1 -1.597e-1 0 0 0 1.117e-4
-#	Range		0-300
-	-Vm		144.947
-#	Extrapol	supcrt92
-#	Ref		Catalano13
-
-Saponite-Mg-Ca
-	Ca.175Mg3Al.35Si3.65O10(OH)2 + 7.4 H+ = 0.175 Ca+2 + 0.35 Al+3 + 3 Mg+2 + 3.65 SiO2 + 4.7 H2O
-	log_k		26.2900
-	-delta_H	-207.971	kJ/mol
-#	deltafH		-1436.51	kcal/mol
-	-analytic	8.088e1 -2.233e-1 0 0 0 1.655e-4
-#	Range		0-300
-	-Vm		141.250
-#	Extrapol	supcrt92, Cp integration
-#	Ref		Catalano13, 78wol match
-
-Saponite-Mg-Fe
-	Fe.175Mg3Al.35Si3.65O10(OH)2 + 7.4 H+ = 0.175 Fe+2 + 0.35 Al+3 + 3 Mg+2 + 3.65 SiO2 + 4.7 H2O
-	log_k		27.6789
-	-analytic	7.825e1 -2.180e-1 0 0 0 1.612e-4
-#	Range		0-300
-	-Vm		140.416
-#	Extrapol	supcrt92
-#	Ref		Catalano13
-
-Saponite-Mg-K
-	K.35Mg3Al.35Si3.65O10(OH)2 + 7.4 H+ = 0.35 Al+3 + 0.35 K+ + 3 Mg+2 + 3.65 SiO2 + 4.7 H2O
-	log_k		26.0075
-	-delta_H	-196.402	kJ/mol
-#	deltafH		-1437.74	kcal/mol
-	-analytic	7.522e1 -2.055e-1 0 0 0 1.517e-4
-#	Range		0-300
-	-Vm		145.383
-#	Extrapol	supcrt92, Cp integration
-#	Ref		Catalano13, 78wol differ by 1.7 log K at 0C, 0.7 log K at 300C
-
-Saponite-Mg-Mg
-	Mg3.175Al.35Si3.65O10(OH)2 + 7.4 H+ = 0.35 Al+3 + 3.175 Mg+2 + 3.65 SiO2 + 4.7 H2O
-	log_k		26.2523
-	-delta_H	-210.822	kJ/mol
-#	deltafH		-1432.79	kcal/mol
-	-analytic	7.965e1 -2.217e-1 0 0 0 1.644e-4
-#	Range		0-300
-	-Vm		140.285
-#	Extrapol	supcrt92, Cp integration
-#	Ref		Catalano13, 78wol differ by 2.2 log K at 0C, 0.6 log K at 300C
-
-Saponite-Mg-Na
-	Na.35Mg3Al.35Si3.65O10(OH)2 + 7.4 H+ = 0.35 Al+3 + 0.35 Na+ + 3 Mg+2 + 3.65 SiO2 + 4.7 H2O
-	log_k		26.3459
-	-delta_H	-201.401	kJ/mol
-#	deltafH		-1435.61	kcal/mol
-	-analytic	7.829e1 -2.148e-1 0 0 0 1.598e-4
-#	Range		0-300
-	-Vm		142.691
-#	Extrapol	supcrt92, Cp integration
-#	Ref		Catalano13, 78wol differ by 2.4 log K at 0C, 0.7 log K at 300C
-
-Sc
-	Sc + 3 H+ + 0.75 O2 = Sc+3 + 1.5 H2O
-	log_k		167.2700
-	-delta_H	-1033.87	kJ/mol
-#	deltafH 	0		kJ/mol
-	-analytic	-6.6922e1 -2.9150e-2 5.4559e4 2.4189e1 8.5137e2
-#	Range		0-300
-	-Vm		15.038 # thermo.com.V8.R6+.tdat
-#	Extrapol	Cp integration
-#	Ref		RHF79
-
-Scacchite
-	MnCl2 = Mn+2 + 2 Cl-
-	log_k		8.7785
-	-delta_H	-73.4546	kJ/mol
-#	deltafH		-481.302	kJ/mol
-	-analytic	-2.3476e2 -8.2437e-2 9.0088e3 9.6128e1 1.4064e2
-#	Range		0-300
-	-Vm		42.27 # Webmineral.com
-#	Extrapol	Cp integration
-#	Ref		WEP+82
-
-Schoepite
-	UO3:2H2O + 2 H+ = UO2+2 + 3 H2O
-	log_k		4.8333
-	-delta_H	-50.415		kJ/mol
-#	deltafH		-1826.1		kJ/mol
-	-analytic	1.3645e1 1.0884e-2 2.5412e3 -8.3167e0 3.9649e1
-#	Range		0-300
-	-Vm		66.08 # thermo.com.V8.R6+.tdat
-#	Extrapol	Cp integration
-#	Ref		92gre/fug
-
-Scolecite
-	CaAl2Si3O10:3H2O + 8 H+ = Ca+2 + 2 Al+3 + 3 SiO2 + 7 H2O
-	log_k		15.8767
-	-delta_H	-204.93		kJ/mol
-#	deltafH		-6048.92	kJ/mol
-	-analytic	5.0656e1 -3.1485e-3 1.0574e4 -2.5663e1 -5.2769e5
-#	Range		0-300
-	-Vm		172.29 # thermo.com.V8.R6+.tdat
-#	Extrapol	Cp integration
-#	Ref		83joh/flo
-
-Sepiolite
-	Mg4Si6O15(OH)2:6H2O + 8 H+ = 4 Mg+2 + 6 SiO2 + 11 H2O
-	log_k		30.4439
-	-delta_H	-157.339	kJ/mol
-#	deltafH		-2418		kcal/mol
-	-analytic	1.8690e1 4.7544e-2 2.6765e4 -2.5301e1 -2.6498e6
-#	Range		0-350
-	-Vm		285.6
-#	Extrapol	supcrt92
-#	Ref		HDN+78
-
-Si
-	Si + O2 = SiO2
-	log_k		148.9059
-	-delta_H	-865.565	kJ/mol
-#	deltafH		0		kJ/mol
-	-analytic	-5.7245e2 -7.6302e-2 8.3516e4 2.0045e2 -2.8494e6
-#	Range		0-300
-	-Vm		12.056 # thermo.com.V8.R6+.tdat
-#	Extrapol	Cp integration
-#	Ref		CWM89
-
-Siderite
-	FeCO3 + H+ = Fe+2 + HCO3-
-	log_k		-0.1920
-	-delta_H	-32.5306	kJ/mol
-#	deltafH		-179.173	kcal/mol
-	-analytic	-1.5990e2 -4.9361e-2 5.4947e3 6.3032e1 8.5787e1
-#	Range		0-350
-	-Vm		29.378
-#	Extrapol	supcrt92
-#	Ref		HDN+78
-
-Sillimanite
-	Al2SiO5 + 6 H+ = SiO2 + 2 Al+3 + 3 H2O
-	log_k		16.3080
-	-delta_H	-238.442	kJ/mol
-#	deltafH		-615.099	kcal/mol
-	-analytic	-7.1610e1 -3.2196e-2 1.2493e4 2.2449e1 1.9496e2
-#	Range		0-350
-	-Vm		49.9
-#	Extrapol	supcrt92
-#	Ref		HDN+78
-
-SiO2(am)
-	SiO2 = SiO2
-        log_k		-2.7136
-	-delta_H	20.0539		kJ/mol
-#	deltafH		-214.568	kcal/mol
-	-analytic	1.2109 7.0767e-3 2.3634e3 -3.4449 -4.8591e5
-#	Range		0-325
-	-Vm		29
-#	Extrapol	supcrt92
-#	Ref		HDN+78
-
-Sm
-	Sm + 2 H+ + 0.5 O2 = H2O + Sm+2
-	log_k		133.1614
-	-delta_H	-783.944	kJ/mol
-#	deltafH 	0		kJ/mol
-	-analytic	-7.1599e1 -2.0083e-2 4.2693e4 2.7291e1 6.6621e2
-#	Range		0-300
-	-Vm		19.98 # thermo.com.V8.R6+.tdat
-#	Extrapol	Cp integration
-#	Ref		RHF79
-
-Smectite-high-Fe-Mg
-        Ca.025Na.1K.2Fe.5Fe.2Mg1.15Al1.25Si3.5H2O12 + 8 H+ = 0.025 Ca+2 + 0.1 Na+ + 0.2 Fe+3 + 0.2 K+ + 0.5 Fe+2 + 1.15 Mg+2 + 1.25 Al+3 + 3.5 SiO2 + 5 H2O 
-	log_k		17.4200
-	-delta_H	-199.841	kJ/mol
-#	deltafH		-1351.39	kcal/mol
-	-analytic	-9.6102 1.2551e-3 1.8157e4 -7.9862 -1.3005e6
-#	Range		0-300
-	-Vm		139.07 # thermo.com.V8.R6+.tdat
-#	Extrapol	Cp integration
-#	Ref		78wol
-
-Smectite-low-Fe-Mg
-        Ca.02Na.15K.2Fe.29Fe.16Mg.9Al1.25Si3.75H2O12 + 7 H+ = 0.02 Ca+2 + 0.15 Na+ + 0.16 Fe+3 + 0.2 K+ + 0.29 Fe+2 + 0.9 Mg+2 + 1.25 Al+3 + 3.75 SiO2 + 4.5 H2O 
-	log_k		11.0405
-	-delta_H	-144.774	kJ/mol
-#	deltafH		-1352.12	kcal/mol
-	-analytic	-1.7003e1 6.9848e-3 1.8359e4 -6.8896 -1.6637e6
-#	Range		0-300
-	-Vm		139.39 # thermo.com.V8.R6+.tdat
-#	Extrapol	Cp integration
-#	Ref		78wol
-
-Smithsonite
-	ZnCO3 + H+ = HCO3- + Zn+2
-	log_k		0.4633
-	-delta_H	-30.5348	kJ/mol
-#	deltafH		-194.26		kcal/mol
-	-analytic	-1.6452e2 -5.0231e-2 5.5925e3 6.5139e1 8.7314e1
-#	Range		0-350
-	-Vm		28.275
-#	Extrapol	supcrt92
-#	Ref		HDN+78
-
-Sphaerocobaltite
-	CoCO3 + H+ = Co+2 + HCO3-
-	log_k		-0.2331
-	-delta_H	-30.7064	kJ/mol
-#	deltafH		-171.459	kcal/mol
-	-analytic	-1.5709e2 -4.8957e-2 5.3158e3 6.2075e1 8.2995e1
-#	Range		0-300
-	-Vm		28.8 # thermo.com.V8.R6+.tdat
-#	Extrapol	Cp integration
-#	Ref		84sve
-
-Sphalerite
-	ZnS + H+ = HS- + Zn+2
-	log_k		-11.4400
-	-delta_H	35.5222		kJ/mol
-#	deltafH		-49		kcal/mol
-	-analytic	-1.5497e2 -4.8953e-2 1.7850e3 6.1472e1 2.7899e1
-#	Range		0-350
-	-Vm		23.83
-#	Extrapol	supcrt92
-#	Ref		HDN+78
-
-Spinel
-	Al2MgO4 + 8 H+ = Mg+2 + 2 Al+3 + 4 H2O
-	log_k		37.6295
-	-delta_H	-398.108	kJ/mol
-#	deltafH		-546.847	kcal/mol
-	-analytic	-3.3895e2 -8.3595e-2 2.9251e4 1.2260e2 4.5654e2
-#	Range		0-350
-	-Vm		39.71
-#	Extrapol	supcrt92
-#	Ref		HDN+78
-
-Spinel-Co
-	Co3O4 + 8 H+ = Co+2 + 2 Co+3 + 4 H2O
-	log_k		-6.4852
-	-delta_H	-126.415	kJ/mol
-#	deltafH		-891		kJ/mol
-	-analytic	-3.2239e2 -8.0782e-2 1.4635e4 1.1755e2 2.2846e2
-#	Range		0-300
-	-Vm		39.41 # gfw/density
-#	Extrapol	Cp integration
-#	Ref		WEP+82
-
-Spodumene
-	LiAlSi2O6 + 4 H+ = Al+3 + Li+ + 2 H2O + 2 SiO2
-	log_k		6.9972
-	-delta_H	-89.1817	kJ/mol
-#	deltafH		-3054.75	kJ/mol
-	-analytic	-9.8111 2.1191e-3 9.6920e3 -3.0484 -7.8822e5
-#	Range		0-300
-	-Vm		58.37 # thermo.com.V8.R6+.tdat
-#	Extrapol	Cp integration
-#	Ref		WEP+82
-
-Stilbite
-	Ca1.019Na.136K.006Al2.18Si6.82O18:7.33H2O + 8.72 H+ = 0.006 K+ + 0.136 Na+ + 1.019 Ca+2 + 2.18 Al+3 + 6.82 SiO2 + 11.69 H2O
-	log_k		1.0545
-	-delta_H	-83.0019	kJ/mol
-#	deltafH		-11005.7	kJ/mol
-	-analytic	-2.4483e1 3.0987e-2 2.8013e4 -1.5802e1 -3.4491e6
-#	Range		0-300
-	-Vm		333.50 # thermo.com.V8.R6+.tdat
-#	Extrapol	Cp integration
-#	Ref		90how/joh
-
-Strengite
-	FePO4:2H2O + H+ = Fe+3 + HPO4-2 + 2 H2O
-	log_k		-11.3429
-	-delta_H	-37.107		kJ/mol
-#	deltafH		-1876.23	kJ/mol
-	-analytic	-2.7752e2 -9.4014e-2 7.6862e3 1.0846e2 1.2002e2
-#	Range		0-300
-	-Vm		65.10 # Webmineral.com
-#	Extrapol	Cp integration
-#	Ref		RHF79
-
-Sylvite
-	KCl = Cl- + K+
-	log_k		0.8459
-	-delta_H	17.4347		kJ/mol
-#	deltafH		-104.37		kcal/mol
-	-analytic	-8.1204e1 -3.3074e-2 8.2819e2 3.6014e1 1.2947e1
-#	Range		0-350
-	-Vm		37.524
-#	Extrapol	supcrt92
-#	Ref		HDN+78
-
-Talc
-	Mg3Si4O10(OH)2 + 6 H+ = 3 Mg+2 + 4 H2O + 4 SiO2
-	log_k		21.1383
-	-delta_H	-148.737	kJ/mol
-#	deltafH		-1410.92	kcal/mol
-	-analytic	1.1164e1 2.4724e-2 1.9810e4 -1.7568e1 -1.8241e6
-#	Range		0-350
-	-Vm		136.25
-#	Extrapol	supcrt92
-#	Ref		HDN+78, Wilson+06 match
-
-Tarapacaite
-	K2CrO4 = CrO4-2 + 2 K+
-	log_k		-0.4037
-	-delta_H	17.8238		kJ/mol
-#	deltafH		-335.4		kcal/mol
-	-analytic	2.7953e1 -1.0863e-2 -2.7589e3 -6.4154e0 -4.6859e1
-#	Range		0-200
-	-Vm		70.87 # Webmineral.com
-#	Extrapol	Constant H approx
-#	Ref		76del/hal
-
-Tenorite
-	CuO + 2 H+ = Cu+2 + H2O
-	log_k		7.6560
-	-delta_H	-64.5047	kJ/mol
-#	deltafH		-37.2		kcal/mol
-	-analytic	-8.9899e1 -1.8886e-2 6.0346e3 3.3517e1 9.4191e1
-#	Range		0-350
-	-Vm		12.22
-#	Extrapol	supcrt92
-#	Ref		HDN+78
-
-Tephroite
-	Mn2SiO4 + 4 H+ = SiO2 + 2 H2O + 2 Mn+2
-	log_k		23.0781
-	-delta_H	-160.1		kJ/mol
-#	deltafH		-1730.47	kJ/mol
-	-analytic	-3.2440e1 -1.1023e-2 8.8910e3 1.1691e1 1.3875e2
-#	Range		0-300
-	-Vm		47.52 # Webmineral.com
-#	Extrapol	Cp integration
-#	Ref		WEP+82
-
-Th
-	Th + 4 H+ + O2 = Th+4 + 2 H2O
-	log_k		209.6028
-	-delta_H	-1328.56	kJ/mol
-#	deltafH		0		kJ/mol
-	-analytic	-2.8256e1 -1.1963e-2 6.8870e4 4.2068e0 1.0747e3
-#	Range		0-300
-	-Vm		19.83 # thermo.com.V8.R6+.tdat
-#	Extrapol	Cp integration
-#	Ref		CWM89
-
-Th(NO3)4:5H2O
-	Th(NO3)4:5H2O = Th+4 + 4 NO3- + 5 H2O
-	log_k		1.7789
-	-delta_H	-18.1066	kJ/mol
-#	deltafH		-3007.35	kJ/mol
-	-analytic	-1.2480e2 -2.0405e-2 5.1601e3 4.6613e1 8.7669e1
-#	Range		0-200
-	-Vm		203.62 # thermo.com.V8.R6+.tdat
-#	Extrapol	Constant H approx
-#	Ref		WEP+82
-
-Th(SO4)2
-	Th(SO4)2 = Th+4 + 2 SO4-2
-	log_k		-20.3006
-	-delta_H	-46.1064	kJ/mol
-#	deltafH		-2542.12	kJ/mol
-	-analytic	-8.4525 -3.5442e-2 0 0 -1.1540e5
-#	Range		0-200
-	-Vm		100.39 # thermo.com.V8.R6+.tdat
-#	Extrapol	Constant H approx
-#	Ref		WEP+82
-
-Th2S3
-	Th2S3 + 5 H+ + 0.5 O2 = H2O + 2 Th+4 + 3 HS-
-	log_k		95.2290
-	-delta_H	-783.243	kJ/mol
-#	deltafH		-1082.89	kJ/mol
-	-analytic	-3.2969e2 -1.1090e-1 4.6877e4 1.2152e2 7.3157e2
-#	Range		0-300
-	-Vm		71.19 # thermo.com.V8.R6+.tdat
-#	Extrapol	Cp integration
-#	Ref		WEP+82
-
-Th7S12
-	Th7S12 + 16 H+ + O2 = 2 H2O + 7 Th+4 + 12 HS-
-	log_k		204.0740
-	-delta_H	-1999.4		kJ/mol
-#	deltafH		-4136.58	kJ/mol
-	-analytic	-2.1309e2 -1.4149e-1 9.8550e4 5.2042e1 1.6736e3
-#	Range		0-200
-	-Vm		248.02 # thermo.com.V8.R6+.tdat
-#	Extrapol	Constant H approx
-#	Ref		WEP+82
-
-ThCl4
-	ThCl4 = Th+4 + 4 Cl-
-	log_k		23.8491
-	-delta_H	-251.094	kJ/mol
-#	deltafH		-283.519	kcal/mol
-	-analytic	-5.9340 -4.1640e-2 9.8623e3 3.6804 1.6748e2
-#	Range		0-200
-	-Vm		81.45 # thermo.com.V8.R6+.tdat
-#	Extrapol	Constant H approx
-#	Ref		80lan/her
-
-ThS2
-	ThS2 + 2 H+ = Th+4 + 2 HS-
-	log_k		10.7872
-	-delta_H	-175.369	kJ/mol
-#	deltafH		-625.867	kJ/mol
-	-analytic	-3.7691e1 -2.3714e-2 8.4673e3 1.0970e1 1.4380e2
-#	Range		0-200
-	-Vm		40.57 # thermo.com.V8.R6+.tdat
-#	Extrapol	Constant H approx
-#	Ref		WEP+82
-
-Thenardite
-	Na2SO4 = SO4-2 + 2 Na+
-	log_k		-0.3091
-	-delta_H	-2.33394	kJ/mol
-#	deltafH		-1387.87	kJ/mol
-	-analytic	-2.1202e2 -7.1613e-2 5.1083e3 8.7244e1 7.9773e1
-#	Range		0-300
-	-Vm		53.33 # Marion+05
-#	Extrapol	Cp integration
-#	Ref		RHF79
-
-Thermonatrite
-	Na2CO3:H2O + H+ = H2O + HCO3- + 2 Na+
-	log_k		10.9623
-	-delta_H	-27.5869	kJ/mol
-#	deltafH		-1428.78	kJ/mol
-	-analytic	-1.4030e2 -3.5263e-2 5.7840e3 5.7528e1 9.0295e1
-#	Range		0-300
-	-Vm		54.92 # thermo.com.V8.R6+.tdat
-#	Extrapol	Cp integration
-#	Ref		WEP+82
-
-Thorianite
-	ThO2 + 4 H+ = Th+4 + 2 H2O
-	log_k		1.8624
-	-delta_H	-114.296	kJ/mol
-#	deltafH		-1226.4		kJ/mol
-	-analytic	-1.4249e1 -2.4645e-3 4.3110e3 -1.6605e-2 2.1598e5
-#	Range		0-300
-	-Vm		26.373 # thermo.com.V8.R6+.tdat
-#	Extrapol	Cp integration
-#	Ref		CWM89
-
-Ti
-	Ti + 2 H2O + O2 = Ti(OH)4
-	log_k		149.2978
-#	deltafH		0		kJ/mol
-	-Vm		10.631 # thermo.com.V8.R6+.tdat
-#	Ref		CWM89
-
-Ti2O3
-	Ti2O3 + 4 H2O + 0.5 O2 = 2 Ti(OH)4
-	log_k		42.9866
-#	deltafH		-1520.78	kJ/mol
-	-Vm		32.02 # gfw/density
-#	Ref		WEP+82
-
-Ti3O5
-	Ti3O5 + 6 H2O + 0.5 O2 = 3 Ti(OH)4
-	log_k		34.6557
-#	deltafH		-2459.24	kJ/mol
-	-Vm		48.93 # gfw/density
-#	Ref		WEP+82
-
-TiB2
-	TiB2 + 5 H2O + 2.5 O2 = Ti(OH)4 + 2 B(OH)3
-	log_k		312.4194
-#	deltafH		-323.883	kJ/mol
-	-Vm		15.37 # gfw/density
-#	Ref		WEP+82
-
-TiC
-	TiC + 3 H2O + 2 O2 = H+ + HCO3- + Ti(OH)4
-	log_k		181.8139
-#	deltafH		-184.346	kJ/mol
-	-Vm		12.15 # gfw/density
-#	Ref		WEP+82
-
-TiCl2
-	TiCl2 + 3 H2O + 0.5 O2 = Ti(OH)4 + 2 Cl- + 2 H+
-	log_k		70.9386
-#	deltafH		-514.012	kJ/mol
-	-Vm		37.95 # gfw/density
-#	Ref		WEP+82
-
-TiCl3
-	TiCl3 + 3.5 H2O + 0.25 O2 = Ti(OH)4 + 3 Cl- + 3 H+
-	log_k		39.3099
-#	deltafH		-720.775	kJ/mol
-	-Vm		58.42 # gfw/density
-#	Ref		WEP+82
-
-TiN
-	TiN + 3.5 H2O + 0.25 O2 = NH3 + Ti(OH)4
-	log_k		35.2344
-#	deltafH		-338.304	kJ/mol
-	-Vm		11.46 # gfw/density
-#	Ref		WEP+82
-
-Titanite
-	CaTiSiO5 + 2 H+ + H2O = Ca+2 + SiO2 + Ti(OH)4
-	log_k		719.5839
-#	deltafH		0		kcal/mol
-	-Vm		55.65
-#	Ref		RHF79
-
-Tobermorite-11A
-	Ca5Si6H11O22.5 + 10 H+ = 5 Ca+2 + 6 SiO2 + 10.5 H2O
-	log_k		65.6121
-	-delta_H	-286.861	kJ/mol
-#	deltafH		-2556.42	kcal/mol
-	-analytic	7.9123e1 3.9150e-2 2.9429e4 -3.9191e1 -2.4122e6
-#	Range		0-300
-	-Vm		286.81 # thermo.com.V8.R6+.tdat
-#	Extrapol	Cp integration
-#	Ref		82sar/bar
-
-Tremolite
-	Ca2Mg5Si8O22(OH)2 + 14 H+ = 2 Ca+2 + 5 Mg+2 + 8 H2O + 8 SiO2
-	log_k		61.2367
-	-delta_H	-406.404	kJ/mol
-#	deltafH		-2944.04	kcal/mol
-	-analytic	8.5291e1 4.6337e-2 3.9465e4 -5.4414e1 -3.1913e6
-#	Range		0-350
-	-Vm		272.92
-#	Extrapol	supcrt92
-#	Ref		HDN+78
-
-Trevorite
-	NiFe2O4 + 8 H+ = Ni+2 + 2 Fe+3 + 4 H2O
-	log_k		9.7876
-	-delta_H	-215.338	kJ/mol
-#	deltafH		-1081.15	kJ/mol
-	-analytic	-1.4322e2 -2.9429e-2 1.4518e4 4.5698e1 2.4658e2
-#	Range		0-200
-	-Vm		44.89 # Webmineral.com
-#	Extrapol	Constant H approx
-#	Ref		RHF79
-
-Tridymite
-	SiO2 = SiO2
-	log_k		-3.8278
-	-delta_H	31.3664		kJ/mol
-#	deltafH		-909.065	kJ/mol
-	-analytic	3.1594e2 6.9315e-2 -1.1358e4 -1.2219e2 -1.9299e2
-#	Range		0-200
-	-Vm		26.12 # Webmineral.com
-#	Extrapol	Constant H approx
-#	Ref		WEP+82
-
-Troilite
-	FeS + H+ = Fe+2 + HS-
-	log_k		-3.8184
-	-delta_H	-7.3296		kJ/mol
-#	deltafH		-101.036	kJ/mol
-	-analytic	-1.6146e2 -5.3170e-2 4.0461e3 6.4620e1 6.3183e1
-#	Range		0-300
-	-Vm		19.07 # Webmineral.com
-#	Extrapol	Cp integration
-#	Ref		RHF79
-
-U
-	U + 2 H+ + 1.5 O2 = H2O + UO2+2
-	log_k		212.7800
-	-delta_H	-1286.64	kJ/mol
-#	deltafH		0		kJ/mol
-	-analytic	-2.4912e2 -4.7104e-2 8.1115e4 8.7008e1 -1.0158e6
-#	Range		0-300
-	-Vm		12.49 # Webelements.com
-#	Extrapol	Cp integration
-#	Ref		CWM89
-
-U2O2Cl5
-	U2O2Cl5 = U+4 + UO2+ + 5 Cl-
-	log_k		19.2752
-	-delta_H	-254.325	kJ/mol
-#	deltafH		-2197.4		kJ/mol
-	-analytic	-4.3945e2 -1.6239e-1 2.1694e4 1.7551e2 3.3865e2
-#	Range		0-300
-	-Vm		142.48 # gfw/density
-#	Extrapol	Cp integration
-#	Ref		92gre/fug
-
-U3S5
-	U3S5 + 5 H+ = U+4 + 2 U+3 + 5 HS-
-	log_k		-0.3680
-	-delta_H	-218.942	kJ/mol
-#	deltafH		-1431		kJ/mol
-	-analytic	-1.1011e2 -6.7959e-2 1.0369e4 3.8481e1 1.7611e2
-#	Range		0-200
-	-Vm		106.12 # gfw/density
-#	Extrapol	Constant H approx
-#	Ref		92gre/fug
-
-UC
-	UC + 2 H+ + 1.75 O2 = 0.5 H2O + HCO3- + U+3
-	log_k		194.8241
-	-delta_H	-1202.82	kJ/mol
-#	deltafH		-97.9		kJ/mol
-	-analytic	-4.6329e1 -4.4600e-2 6.1417e4 1.9566e1 9.5836e2
-#	Range		0-300
-	-Vm		18.34 # gfw/density
-#	Extrapol	Cp integration
-#	Ref		92gre/fug
-
-UCl3
-	UCl3 = U+3 + 3 Cl-
-	log_k		13.0062
-	-delta_H	-126.639	kJ/mol
-#	deltafH		-863.7		kJ/mol
-	-analytic	-2.6388e2 -1.0241e-1 1.1629e4 1.0846e2 1.8155e2
-#	Range		0-300
-	-Vm		62.62 # gfw/density
-#	Extrapol	Cp integration
-#	Ref		92gre/fug
-
-UCl4
-	UCl4 = U+4 + 4 Cl-
-	log_k		21.9769
-	-delta_H	-240.719	kJ/mol
-#	deltafH		-1018.8		kJ/mol
-	-analytic	-3.6881e2 -1.3618e-1 1.9685e4 1.4763e2 3.0727e2
-#	Range		0-300
-	-Vm		78.00 # gfw/density
-#	Extrapol	Cp integration
-#	Ref		92gre/fug
-
-UCl6
-	UCl6 + 2 H2O = UO2+2 + 4 H+ + 6 Cl-
-	log_k		57.5888
-	-delta_H	-383.301	kJ/mol
-#	deltafH		-1066.5		kJ/mol
-	-analytic	-4.5589e2 -1.9203e-1 2.8029e4 1.9262e2 4.3750e2
-#	Range		0-300
-	-Vm		125.21 # gfw/density
-#	Extrapol	Cp integration
-#	Ref		92gre/fug
-
-UH3(beta)
-	UH3 + 3 H+ + 1.5 O2 = U+3 + 3 H2O
-	log_k		199.7683
-	-delta_H	-1201.43	kJ/mol
-#	deltafH		-126.98		kJ/mol
-	-analytic	5.2870e1 4.2151e-3 6.0167e4 -2.2701e1 1.0217e3
-#	Range		0-200
-	-Vm		22.01 # gfw/density
-#	Extrapol	Constant H approx
-#	Ref		92gre/fug
-
-UN
-	UN + 3 H+ = NH3 + U+3
-	log_k		41.7130
-	-delta_H	-280.437	kJ/mol
-#	deltafH		-290		kJ/mol
-	-analytic	-1.6393e2 -1.1679e-3 2.8845e3 6.5637e1 3.0122e6
-#	Range		0-300
-	-Vm		45.85 # gfw/density
-#	Extrapol	Cp integration
-#	Ref		92gre/fug
-
-UO2(NO3)2
-	UO2(NO3)2 = UO2+2 + 2 NO3-
-	log_k		11.9598
-	-delta_H	-81.6219	kJ/mol
-#	deltafH		-1351		kJ/mol
-	-analytic	-1.2216e1 -1.1261e-2 3.9895e3 5.7166 6.7751e1
-#	Range		0-200
-	-Vm		140.23 # gfw/density
-#	Extrapol	Constant H approx
-#	Ref		92gre/fug
-
-UO2(NO3)2:6H2O
-	UO2(NO3)2:6H2O = UO2+2 + 2 NO3- + 6 H2O
-	log_k		2.3189
-	-delta_H	19.8482		kJ/mol
-#	deltafH		-3167.5		kJ/mol
-	-analytic	-1.4019e2 -4.3682e-2 2.7842e3 5.9070e1 4.3486e1
-#	Range		0-300
-	-Vm		178.88 # thermo.com.V8.R6+.tdat
-#	Extrapol	Cp integration
-#	Ref		92gre/fug
-
-UO2(OH)2(beta)
-	UO2(OH)2 + 2 H+ = UO2+2 + 2 H2O
-	log_k		4.9457
-	-delta_H	-56.8767	kJ/mol
-#	deltafH		-1533.8		kJ/mol
-	-analytic	-1.7478e1 -1.6806e-3 3.4226e3 4.6260 5.3412e1
-#	Range		0-300
-	-Vm		51.31 # thermo.com.V8.R6+.tdat
-#	Extrapol	Cp integration
-#	Ref		92gre/fug
-
-UO2SO4
-	UO2SO4 = SO4-2 + UO2+2
-	log_k		1.9681
-	-delta_H	-83.4616	kJ/mol
-#	deltafH		-1845.14	kJ/mol
-	-analytic	-1.5677e2 -6.5310e-2 6.7411e3 6.2867e1 1.0523e2
-#	Range		0-300
-	-Vm		111.61 # gfw/density
-#	Extrapol	Cp integration
-#	Ref		92gre/fug
-
-UO2SO4:3H2O
-	UO2SO4:3H2O = SO4-2 + UO2+2 + 3 H2O
-	log_k		-1.4028
-	-delta_H	-34.6176	kJ/mol
-#	deltafH		-2751.5		kJ/mol
-	-analytic	-5.0134e1 -1.0321e-2 3.0505e3 1.6799e1 5.1818e1
-#	Range		0-200
-	-Vm		108.34 # thermo.com.V8.R6+.tdat
-#	Extrapol	Constant H approx
-#	Ref		92gre/fug
-
-UO3(beta)
-	UO3 + 2 H+ = H2O + UO2+2
-	log_k		8.3095
-	-delta_H	-84.5383	kJ/mol
-#	deltafH		-1220.3		kJ/mol
-	-analytic	-1.2298e1 -1.7800e-3 4.5621e3 2.3593 7.1191e1
-#	Range		0-300
-	-Vm		34.46 # thermo.com.V8.R6+.tdat
-#	Extrapol	Constant H approx
-#	Ref		92gre/fug
-
-Uraninite
-	UO2 + 4 H+ = U+4 + 2 H2O
-	log_k		-4.8372
-	-delta_H	-77.8767	kJ/mol
-#	deltafH		-1085		kJ/mol
-	-analytic	-7.5776e1 -1.0558e-2 5.9677e3 2.1853e1 9.3142e1
-#	Range		0-325
-	-Vm		24.638
-#	Extrapol	Cp integration
-#	Ref		CWM89, SSB97 match
-
-Vaesite
-	NiS2 + H2O = 0.25 H+ + 0.25 SO4-2 + Ni+2 + 1.75 HS-
-	log_k		-26.7622
-	-delta_H	110.443		kJ/mol
-#	deltafH		-32.067		kcal/mol
-	-analytic	1.6172e1 -2.2673e-2 -8.2514e3 -3.4392 -1.4013e2
-#	Range		0-200
-	-Vm		27.697 # thermo.com.V8.R6+.tdat
-#	Extrapol	Constant H approx
-#	Ref		78vau/cra
-
-Wairakite
-	CaAl2Si4O10(OH)4 + 8 H+ = Ca+2 + 2 Al+3 + 4 SiO2 + 6 H2O
-	log_k		18.0762
-	-delta_H	-237.781	kJ/mol
-#	deltafH		-1579.33	kcal/mol
-	-analytic	-1.7914e1 3.2944e-3 2.2782e4 -9.0981 -1.6934e6
-#	Range		0-350
-	-Vm		186.87
-#	Extrapol	supcrt92
-#	Ref		HDN+78
-
-Wollastonite
-	CaSiO3 + 2 H+ = Ca+2 + H2O + SiO2
-	log_k		13.7605
-	-delta_H	-76.5756	kJ/mol
-#	deltafH		-389.59		kcal/mol
-	-analytic	3.0931e1 6.7466e-3 5.1749e3 -1.3209e1 -3.4579e5
-#	Range		0-350
-	-Vm		39.93
-#	Extrapol	supcrt92
-#	Ref		HDN+78
-
-Wurtzite
-	ZnS + H+ = HS- + Zn+2
-	log_k		-9.1406
-	-delta_H	22.3426		kJ/mol
-#	deltafH		-45.85		kcal/mol
-	-analytic	-1.5446e2 -4.8874e-2 2.4551e3 6.1278e1 3.8355e1
-#	Range		0-350
-	-Vm		23.846
-#	Extrapol	supcrt92
-#	Ref		HDN+78
-
-Wustite
-	Fe.947O + 2 H+ = 0.106 Fe+3 + 0.841 Fe+2 + H2O
-	log_k		12.4113
-	-delta_H	-102.417	kJ/mol
-#	deltafH		-266.265	kJ/mol
-	-analytic	-7.6919e1 -1.8433e-2 7.3823e3 2.8312e1 1.1522e2
-#	Range		0-300
-	-Vm		12.04 # thermo.com.V8.R6+.tdat
-#	Extrapol	Cp integration
-#	Ref		WEP+82
-
-Xonotlite
-	Ca6Si6O17(OH)2 + 12 H+ = 6 Ca+2 + 6 SiO2 + 7 H2O
-	log_k		91.8267
-	-delta_H	-495.457	kJ/mol
-#	deltafH		-2397.25	kcal/mol
-	-analytic	1.6080e3 3.7309e-1 -2.2548e4 -6.2716e2 -3.8346e2
-#	Range		0-200
-	-Vm		264.81 # thermo.com.V8.R6+.tdat
-#	Extrapol	Constant H approx
-#	Ref		82sar/bar
-
-Zincite
-	ZnO + 2 H+ = H2O + Zn+2
-	log_k		11.2087
-	-delta_H	-88.7638	kJ/mol
-#	deltafH		-350.46		kJ/mol
-	-analytic	-8.6681e1 -1.9324e-2 7.1034e3 3.2256e1 1.1087e2
-#	Range		0-350
-	-Vm		14.338
-#	Extrapol	supcrt92, Cp integration
-#	Ref		SSW+97, CWM89 match
-
-Zn
-	Zn + 2 H+ + 0.5 O2 = H2O + Zn+2
-	log_k		68.8035
-	-delta_H	-433.157	kJ/mol
-#	deltafH		0		kJ/mol
-	-analytic	-6.4131e1 -2.0009e-2 2.3921e4 2.3702e1 3.7329e2
-#	Range		0-300
-	-Vm		9.162 # thermo.com.V8.R6+.tdat
-#	Extrapol	Cp integration
-#	Ref		CWM89
-
-Zn(NO3)2:6H2O
-	Zn(NO3)2:6H2O = Zn+2 + 2 NO3- + 6 H2O
-	log_k		3.4102
-	-delta_H	24.7577		kJ/mol
-#	deltafH		-2306.8		kJ/mol
-	-analytic	-1.7152e2 -1.6875e-2 5.6291e3 6.5094e1 9.5649e1
-#	Range		0-200
-	-Vm		144.06 # gfw/density
-#	Extrapol	Constant H approx
-#	Ref		WEP+82
-
-Zn(OH)2(beta)
-	Zn(OH)2 + 2 H+ = Zn+2 + 2 H2O
-	log_k		11.9341
-	-delta_H	-83.2111	kJ/mol
-#	deltafH		-641.851	kJ/mol
-	-analytic	-7.7810e1 -7.8548e-3 7.1994e3 2.7455e1 1.2228e2
-#	Range		0-200
-	-Vm		32.60 # gfw/density
-#	Extrapol	Constant H approx
-#	Ref		WEP+82
-
-Zn(OH)2(epsilon)
-	Zn(OH)2 + 2 H+ = Zn+2 + 2 H2O
-	log_k		11.6625
-	-delta_H	-81.7811	kJ/mol
-#	deltafH		-643.281	kJ/mol
-	-analytic	-7.7938e1 -7.8767e-3 7.1282e3 2.7496e1 1.2107e2
-#	Range		0-200
-	-Vm		32.60 # gfw/density
-#	Extrapol	Constant H approx
-#	Ref		WEP+82
-
-Zn2SiO4
-	Zn2SiO4 + 4 H+ = SiO2 + 2 H2O + 2 Zn+2
-	log_k		13.8695
-	-delta_H	-119.399	kJ/mol
-#	deltafH		-1636.75	kJ/mol
-	-analytic	2.0970e2 5.3663e-2 -1.2724e2 -8.5445e1 -2.2336
-#	Range		0-200
-	-Vm		55.03 # Webmineral.com
-#	Extrapol	Constant H approx
-#	Ref		WEP+82
-
-ZnCl2
-	ZnCl2 = Zn+2 + 2 Cl-
-	log_k		7.0880
-	-delta_H	-72.4548	kJ/mol
-#	deltafH		-415.09		kJ/mol
-	-analytic	-1.6157e1 -2.5405e-2 2.6505e3 8.8584 4.5015e1
-#	Range		0-200
-	-Vm		46.84 # gfw/density
-#	Extrapol	Constant H approx
-#	Ref		WEP+82
-
-ZnCr2O4
-	ZnCr2O4 + 8 H+ = Zn+2 + 2 Cr+3 + 4 H2O
-	log_k		7.9161
-	-delta_H	-221.953	kJ/mol
-#	deltafH		-370.88		kcal/mol
-	-analytic	-1.7603e2 -1.0217e-2 1.7414e4 5.1966e1 2.9577e2
-#	Range		0-200
-	-Vm		44.03 # thermo.com.V8.R6+.tdat
-#	Extrapol	Constant H approx
-#	Ref		76del/hal
-
-ZnSO4
-	ZnSO4 = SO4-2 + Zn+2
-	log_k		3.5452
-	-delta_H	-80.132		kJ/mol
-#	deltafH		-982.855	kJ/mol
-	-analytic	6.9905 -1.8046e-2 2.2566e3 -2.2819 3.8318e1
-#	Range		0-200
-	-Vm		45.61 # gfw/density
-#	Extrapol	Constant H approx
-#	Ref		WEP+82
-
-ZnSO4:6H2O
-	ZnSO4:6H2O = SO4-2 + Zn+2 + 6 H2O
-	log_k		-1.6846
-	-delta_H	-0.412008	kJ/mol
-#	deltafH		-2777.61	kJ/mol
-	-analytic	-1.4506e2 -1.8736e-2 5.2179e3 5.3121e1 8.8657e1
-#	Range		0-200
-	-Vm		130.08 # gfw/density
-#	Extrapol	Constant H approx
-#	Ref		WEP+82
-
-Zoisite
-	Ca2Al3(SiO4)3OH + 13 H+ = 2 Ca+2 + 3 Al+3 + 3 SiO2 + 7 H2O
-	log_k		43.3017
-	-delta_H	-458.131	kJ/mol
-#	deltafH		-1643.69	kcal/mol
-	-analytic	2.5321 -3.5886e-2 1.9902e4 -6.2443 3.1055e2
-#	Range		0-350
-	-Vm		135.9
-#	Extrapol	supcrt92
-#	Ref		HDN+78 differ by 2.5 log K at 0C, 0.6 log K at 350C
-
-#----------
-# 15 gases
-#----------
-
-C2H4(g)
-	C2H4 = C2H4
-	log_k		-2.323631
-	-delta_H	-3.930		kcal/mol
-	-analytic	-14.5616 0.0176 2192.2 0 0 -3.8657e-6
-#	Range		0-350
-	-T_c		283 # K
-	-P_c		50.53
-	-Omega		0.085 # http://webserver.dmt.upm.es/~isidoro/dat1/eGAS.pdf
-#	Extrapol	supcrt92
-#	Ref		Sho93
-
-C2H6(g)
-	C2H6 = C2H6
-	log_k		-2.93276
-	-delta_H	-4.509		kcal/mol
-	-analytic	-23.1154 0.0354 3289.1 0 0 -1.5637e-5
-#	Range		0-350
-	-T_c		305 # K
-	-P_c		48.16
-	-Omega		0.100 # http://webserver.dmt.upm.es/~isidoro/dat1/eGAS.pdf
-#	Extrapol	supcrt92
-#	Ref		HOK+98	
-
-C3H8(g)
-	C3H8 = C3H8
-	log_k		-2.876
-	-analytic	1.885	-2.55e-2 0 0 0 3.20e-5 # Not the best
-#	Range		0-350
-	-T_c		369.522 # K
-	-P_c		42.4924
-	-Omega		0.152 # http://webserver.dmt.upm.es/~isidoro/dat1/eGAS.pdf
-#	Extrapol	supcrt92
-#	Ref		HOK+98
-
-CH4(g)
-	CH4 = CH4 
-	log_k		-2.8502
-	-delta_H	-13.0959	kJ/mol
-#	deltafH		-17.88		kcal/mol
-	-analytic	-24.027 4.7146e-3 372.27 6.4264 2.3362e5
-#	Range		0-350
-	-T_c		190.6 # K
-	-P_c		45.40
-	-Omega		0.008 # phreeqc.dat
-#	Extrapol	supcrt92
-#	Ref		WEP+82, Kel60
-
-CO(g)
-	CO = CO
-	log_k		-3.0068
-	-delta_H	-10.4349	kJ/mol
-#	deltafH		-26.416		kcal/mol
-	-analytic	-8.0849 9.2114e-3 0 0 2.0813e5
-#	Range		0-350
-	-T_c		133 # K
-	-P_c		34.54
-	-Omega		0.049 # http://webserver.dmt.upm.es/~isidoro/dat1/eGAS.pdf
-#	Extrapol	supcrt92
-#	Ref		Sho93
-
-CO2(g)
-	CO2 + H2O = H+ + HCO3-   
-	log_k		-7.8136
-	-delta_H	-10.5855	kJ/mol
-#	deltafH		-94.051		kcal/mol
-	-analytic	-8.5938e1 -3.0431e-2 2.0702e3 3.2427e1 3.2328e1
-#	Range		0-350
-	-T_c		304.25 # K
-	-P_c		72.83 # atm, 7.38 MPa, http://webbook.nist.gov/cgi/cbook.cgi?ID=C124389&Units=SI&Mask=4#Thermo-Phase
-	-Omega		0.225 # http://webserver.dmt.upm.es/~isidoro/dat1/eGAS.pdf
-#	Extrapol	supcrt92
-#	Ref		WEP+82, Kel60
-
-H2(g)
-	H2 = H2
-	log_k		-3.1050
-	-delta_H	-4.184		kJ/mol
-#	deltafH		0		kcal/mol
-	-analytic	-9.3114 4.6473e-3 -49.335 1.4341 1.2815e5
-#	Range		0-350
-	-T_c		33.2 # K
-	-P_c		12.80
-	-Omega		0.225 # phreeqc.dat
-#	Extrapol	supcrt92
-#	Ref		WEP+82, Kel60
-
-H2O(g)
-	H2O = H2O       
-	log_k		1.5854
-	-delta_H	-43.4383	kJ/mol
-#	deltafH		-57.935		kcal/mol
-	-analytic	-1.4782e1 1.0752e-3 2.7519e3 2.7548 4.2945e1
-#	Range		0-350
-	-T_c		647.3 # K
-	-P_c		218.31
-	-Omega		0.344 # http://webserver.dmt.upm.es/~isidoro/dat1/eGAS.pdf
-#	Extrapol	supcrt92
-#	Ref		Joh90
-
-H2S(g)
-	H2S = H+ + HS-     
-	log_k		-7.9759
-	-delta_H	4.5229		kJ/mol
-#	deltafH		-4.931		kcal/mol
-	-analytic	-97.354 -3.1576e-2 1.8285e3 37.44 28.56
-#	Range		0-350
-	-T_c		373.2 # K
-	-P_c		88.20
-	-Omega		0.1
-#	Extrapol	supcrt92
-#	Ref		WEP+82, Kel60
-
-N2(g)
-	N2 = N2
-	log_k		-3.1864 
-	-delta_H	-10.4391	kJ/mol
-#	deltafH		0		kcal/mol
-	-analytic	-58.453 1.818e-3 3199 17.909 -27460 # phreeqc.dat
-#	Range		0-350
-	-T_c		126.2 # K
-	-P_c		33.50
-	-Omega		0.039
-#	Extrapol	supcrt92
-#	Ref		WEP+82, Kel60
-
-NH3(g)
-	NH3 = NH3       
-	log_k		1.7966
-	-delta_H	-35.2251	kJ/mol
-#	deltafH		-11.021		kcal/mol
-	-analytic	-18.758 3.3670e-4 2.5113e3 4.8619 39.192
-#	Range		0-350
-	-T_c		405.6 # K
-	-P_c		111.3
-	-Omega		0.25
-#	Extrapol	supcrt92
-#	Ref		WEP+82, Kel60
-
-NO(g)
-	NO + 0.5 H2O + 0.25 O2 = H+ + NO2- 
-	log_k		0.7554
-	-delta_H	-48.8884	kJ/mol
-#	deltafH		90.241		kJ/mol
-	-analytic	8.2147 -1.2708e-1 -6.0593e3 2.0504e1 -9.4551e1
-#	Range		0-300
-	-T_c		180 # K
-	-P_c		64.64
-	-Omega		0.607 # http://webserver.dmt.upm.es/~isidoro/dat1/eGAS.pdf
-#	Extrapol	supcrt92, Cp integration
-#	Ref		AS01, WEP+82 differ by 0.2 log K at 0C, 17 log K at 350C !! flag
-
-NO2(g)
-	NO2 + 0.5 H2O + 0.25 O2 = H+ + NO3- 
-	log_k		8.3673
-	-delta_H	-94.0124	kJ/mol
-#	deltafH		33.154		kJ/mol
-	-analytic	9.4389e1 -2.7511e-1 -1.6783e4 2.1127e1 -2.6191e2
-#	Range		0-300
-	-T_c		431 # K
-	-P_c		99.67
-	-Omega		0 # Not found
-#	Extrapol	Cp integration
-#	Ref		WEP+82
-
-O2(g)
-	O2 = O2       
-	log_k		-2.8983
-	-delta_H	-12.1336	kJ/mol
-#	deltafH		0		kcal/mol
-	-analytic	-7.5001 7.8981e-3 0.0 0.0 2.0027e5
-#	Range		0-300
-	-T_c		154.6 # K phreeqc.dat
-	-P_c		49.80 # phreeqc.dat
-	-Omega		0.021 # phreeqc.dat
-#	Extrapol	supcrt92
-#	Ref		WEP+82, Kel60
-
-SO2(g)
-	SO2 = SO2
-	log_k		0.1700
-	-delta_H	0
-#	deltafH		0		kcal/mol
-	-analytic	-2.0205e1 2.8861e-3 1.4862e3 5.2958 1.2721e5
-#	Range		0-300
-	-T_c		430 # K
-	-P_c		77.67
-	-Omega		0.251 # http://webserver.dmt.upm.es/~isidoro/dat1/eGAS.pdf
-#	Extrapol	supcrt92
+# Marc Neveu - created March 2, 2017. Last edited April 16, 2018. mneveu@asu.edu
+# Reference for database description: Neveu M., Desch S. J., Castillo-Rogez J. C. (2017) 
+# Aqueous geochemistry in icy world interiors: Equilibrium fluid, rock, and gas compositions, 
+# and fate of antifreezes and radionuclides. Geochimica et Cosmochimica Acta 212, 324-371. 
+ # http://dx.doi.org/10.1016/j.gca.2017.06.023
+#
+# Downloaded April 26, 2018 
+# 
+# Paraphrase from abstract:
+# This database is a compilation and careful validation of a 
+# comprehensive PHREEQC database, which combines the advantages
+# of the default databases phreeqc.dat (carefully vetted data, molar volumes) 
+# and llnl.dat (large diversity of species), and should be of broad use to 
+# anyone seeking to model aqueous geochemistry at pressures that 
+# differ from 1 bar.
+#
+# Extrapolation algorithms:
+# 64cri/cob: ? (12 aq species, all also with supcrt92)
+# Cp integration = Integration of heat capacity vs. temperature measurements (162 solids, 2 gases)
+# Constant H approx = Constant enthalpy approximation (76 solids)
+# 69hel: http://dx.doi.org/10.2475/ajs.267.7.729 (5 aq species)
+# Marion+12 (NH4Cl, NH4HCO3)
+# supcrt92 = SUPCRT92 (329 aq, solids, gases)
+# N17 ([(6)(CB)(CB)S], NH4-feldspar, NH4-muscovite)
+#
+# References:
+# APP14: http://dx.doi.org/10.1016/j.gca.2013.10.003 (25 molar volumes, see phreeqc.dat)
+# AS01: http://dx.doi.org/10.1016/S0168-6445(00)00062-0 (NO(g))
+# BH86: Barta and Hepler, 1986, Can. J.C. 64, 353. (Al+3, AlOH+2 molar volumes)
+# Catalano13: http://dx.doi.org/10.1002/jgre.20161 (23 saponites + ripidolite)
+# CWM89: http://www.worldcat.org/oclc/18559968 (20 solids, incl. 14 elemental)
+# E68: Ellis, 1968, J. Chem. Soc. A, 1138. (Li+ molar volume)
+# HDN+78: http://www.worldcatlibraries.org/oclc/13594862 (117 solids)
+# Hel+98: http://dx.doi.org/10.1016/S0016-7037(97)00219-6 (Pyridine)
+# Hel+09: http://dx.doi.org/10.1016/j.gca.2008.03.004 (Kerogen C128, C292, C515)
+# HOK+98: http://dx.doi.org/10.1016/S0016-7037(97)00219-6 (C2H6(g), C3H8(g))
+# Hovis04: http://dx.doi.org/10.2138/am-2004-0111 (NH4-muscovite molar volume)
+# HSS95: http://dx.doi.org/10.1016/0016-7037(95)00314-P (55 solutes)
+# Joh90: Johnson, J.W., 1990, Personal calculation, Parameters given provide smooth metastable extrapolation of one-bar steam properties predicted by the Haar et al. (1984) equation of state to temperatures < the saturation temperature (99.632 C):  Earch Sci. Dept, LLNL, Livermore, CA. (H2O(g))
+# Kel60: http://www.worldcat.org/oclc/693388901 (8 gases)
+# M13: McColm I. J. (2013) Dictionary of Ceramic Science and Engineering, p.72. (CaUO4 molar volume)
+# Marion+03: http://dx.doi.org/10.1016/S0016-7037(03)00372-7 (FeOH+)
+# Marion+05: http://dx.doi.org/10.1016/j.gca.2004.06.024 (Arcanite, Gypsum, Niter, Thenardite molar volumes)
+# Marion+08: http://dx.doi.org/10.1016/j.gca.2007.10.012 (FeOH+, FeOH+2, Melanterite molar volume)
+# Marion+09: http://dx.doi.org/10.1016/j.gca.2009.03.013 (Alum-K molar volume)
+# Marion+12: http://dx.doi.org/10.1016/j.icarus.2012.06.016 (NH4Cl, NH4HCO3)
+# MLS+03: http://dx.doi.org/10.2138/am-2003-5-613 (Goethite)
+# MS97: http://dx.doi.org/10.1016/S0016-7037(97)00241-X (HCl, MgSO4)
+# N17: http://dx.doi.org/10.1016/j.gca.2017.06.023 ([(6)(CB)(CB)S], NH4-feldspar, NH4-muscovite)
+# R01: http://dx.doi.org/10.1016/S0016-7037(01)00761-X ([(6)(CB)(CB)S])
+# RHF79: http://pubs.er.usgs.gov/publication/b1452 (40 solids)
+# RH98: http://dx.doi.org/10.1016/S0016-7037(97)00345-1 ([(aro)-O-(aro)], Kerogen C128, C292, C515)
+# SH88: http://dx.doi.org/10.1016/0016-7037(88)90181-0 (42 solutes, 1 solid)
+# SH90: http://dx.doi.org/10.1016/0016-7037(90)90429-O (6 organic solutes)
+# Sho93: http://dx.doi.org/10.1016/0016-7037(93)90542-5 (C2H4(g), CO(g))
+# Sho95: http://dx.doi.org/10.2475/ajs.295.5.496 (4 organic solutes)
+# Sho09: http://dx.doi.org/10.2113/gsecongeo.104.8.1235 (Goethite)
+# SHS89: http://dx.doi.org/10.1016/0016-7037(89)90341-4 (11 solutes)
+# SK93: http://dx.doi.org/10.1016/0016-7037(93)90128-J (44 acetic acid/acetate complexes)
+# SS93: http://dx.doi.org/10.1016/0016-7037(93)90337-V (CH2O)
+# SM93: http://dx.doi.org/10.1006/icar.1993.1185 (CO, CO(NH2)2, HCN solutes)
+# SSB97: http://dx.doi.org/10.1016/S0016-7037(97)00240-8 (UO2OH+, Uraninite)
+# SSH97: http://dx.doi.org/10.1016/S0016-7037(97)00009-4 (30 solutes)
+# SSW01: http://dx.doi.org/10.1016/S0016-7037(01)00717-7 (CO2, H2S)
+# Ste01: http://dx.doi.org/10.1016/S0009-2541(00)00263-1 (Ti(OH)4)
+# Wat81: “Ammonium Aluminosilicates: The Examination of a Mechanism for the High Temperature Condensation of Ammonia in Circumplanetary Subnebulae” MS Thesis, MIT, 1981. (NH4-feldspar, NH4-muscovite)
+# WEP+82: http://dx.doi.org/10.1063/1.555845 (87 solutes, solids, and gases)
+# WebElements: http://www.webelements.com/periodicity/molar_volume (K, U molar volumes)
+# WebMineral: http://www.webmineral.com (38 solid molar volumes)
+# Wilson+06: http://dx.doi.org/10.1016/j.gca.2005.10.003 (Chamosite, Lizardite)
+#
+# 73bar/kna: Barin, I., and Knacke, O., 1973, Thermochemical properties of inorganic substances:  Springer-Verlag, New York. (Alum-K, MgOHCl, Na2SiO3, Nahcolite)
+# 77bar/kna: Barin, I., Knacke, O., and Kubaschewski, O., 1977, Thermochemical properties of inorganic substances. Supplement:  Springer-Verlag, New York. (Natrosilite, Pseudowollastonite, Rankinite)
+# 87bou/bar: http://dx.doi.org/10.2113/gsecongeo.82.7.1839 (ZnOH+)
+# 88db 3: Database development group iii/3, 1988, Errors in computation of estimated delH298 for montmor-x endmembers of smectite-di solid solution:  LLNL Internal Memo. (Montmor-Ca, K, Mg, Na)
+# 89db 7=89db 6, Database development group, 1989, Zeolite thermodynamic data:  LLNL Internal memo. (Clinoptilolite-Ca, K, Na, Mesolite)
+# 76del/hal: http://dx.doi.org/10.1021/cr60301a001 (2 Cr solutes, 9 Cr solids)
+# 92gre/fug: Grenthe, I., Fuger, J., Konings, R.J.M., Lemire, R.J., Muller, A.B., Nguyen-Trung, C., and Wanner, H., 1992, Chemical Thermodynamics, Volume 1: Chemical Thermodynamics of Uranium:  North-Holland, Amsterdam, 1, 714p. (4 U solutes, 21 U solids)
+# 90how/joh: http://dx.doi.org/10.1016/S0144-2449(05)80307-0 (Stilbite)
+# 82joh/flo: Johnson, G.K., Flotow, H.E., O'Hare, P.A.G., and Wise, W.S., 1982, Thermodynamic studies of zeolites: Analcime and dehydrated analcime:  Amer. Mineral., 67, 736-748. (Analcime)
+# 83joh/flo: Johnson, G.K., Flotow, H.E., O'Hare, P.A.G., and Wise, W.S., 1983, Thermodynamic studies of zeolites: Natrolite, mesolite, and scolecite:  Amer. Mineral., 68, 1134-1145. (Natrolite, Scolecite)
+# 91joh/tas: http://dx.doi.org/10.1016/S0021-9614(05)80135-1 (Mordenite)
+# 75kas/bor: Kashkay, C.H.M., Borovskaya,Y.U.B., and Babazade, M.A., 1975, Determination of delG0f298K of synthetic jarosite and its sulfate analogues:  Geochem. Intl., 12, 115-121. (Jarosite)
+# 87kee/rup: Kee, R.J., Rupley, F.M., and Miller, J.A., 1987, The Chemkin thermodynamic database:  SNL Rep. SAND-87-8215, 92p. (Ice)
+# 78lan: http://dx.doi.org/10.1016/0016-7037(78)90001-7 (Bassetite, Ningyoite, Saleeite)
+# 80lan/her: http://dx.doi.org/10.1016/0016-7037(80)90226-4 (ThCl4)
+# 82mar/smi: Martell, A.E., and Smith, R.M., 1982, Critical Stability Constants, Vol. 5: First Supplement:  Plenum, New York, 5, 604p. (MgSO4(aq))
+# 74nau/ryz: Naumov, G.B., Ryzhenko, B.N., and Khodakovsky, I.L., 1974, Handbook of Thermodynamic Data:  U.S.G.S. WRD-74-001, 328p. (CoCl+, CoFe2O4, CoS, CoSO4:H2O, Delafossite, Ni2SiO4)
+# 76mac: http://dx.doi.org/10.1016/0010-938X(76)90066-4 (Mn+3)
+# 95pok/hel: http://dx.doi.org/10.2475/ajs.295.10.1255 (4 solutes, 4 solids)
+# 85rar 2: http://dx.doi.org/10.1021/cr00070a003 (9 europium solids)
+# 87rar 2: Rard, J.A., 1987, Update of the europium data base, October, 1987:  LLNL Internal Memo. (3 europium solids)
+# 87rua/sew: http://dx.doi.org/10.1016/0016-7037(87)90013-5 (HCl)
+# 82sar/bar: Sarkar, A.K., Barnes, M.W., and Roy, D.M., 1982, Longevity of borehole and shaft sealing materials: thermodynamic properties of cements and related phases applied to repository sealing:  ONWI Tech. Rep. ONWI-201, 52p. (16 solids)
+# 84sve: http://dx.doi.org/10.1016/0016-7037(84)90203-5 (Sphaerocobaltite)
+# 78vau/cra: Vaughan, D.J., and Craig, J.R., 1978, Mineral chemistry of metal sulfides: Cambridge Univ. Press, Cambridge, MA. (5 solids)
+# 78wol: Wolery, T.J., 1978, Some chemical aspects of hydrothermal processes at mid-oceanic ridges -- A theoretical study. I. Basalt-sea water reaction and chemical cycling between the oceanic crust and the oceans. II. Calculation of chemical equilibrium between aqueous solutions and minerals:  Unpub. Ph.D. Diss., Northwestern Univ., Evaston, IL, 263p. (23 clays)
+# 87woo/gar: Woods, T.L., and Garrels, R.M., 1987, Thermodynamic values at low temperature for natural inorganic materials: An uncritical summary:  Oxford Univ. Press, Oxford. (Atacamite, Brochantite, Dioptase)
+
+# Species have various valid temperature ranges, noted in the Range parameter. Currently, Phreeqc doesn’t use this parameter, so it is up to the user to remain in the valid temperature range for all data used.
+
+# Example entry block:
+
+# Formation reaction from basis species 
+# 	-llnl_gamma	# ion size parameter in B-dot Debye-Huckel equation
+# 	log_k		# at 25C, 1 bar, used if no -delta_H or -analytic
+# 	-delta_H	# molar enthalpy of reaction, used if no -analytic
+# #	deltafH		# molar enthalpy of formation from reference compounds
+#	-analytic	b1 b2 b3 b4 b5 b6 # logK = b1 + b2*T + b3/T + b4*log(T) + b5/T2 + b6*T2
+# #	Range		Tmin-Tmax # of validity of -analytic
+#	-Vm		a1 a2 a3 a4 omega # See APP14, SH88 for equations
+# #	Extrapol	# extrapolation algorithm
+# #	Ref		# references
+
+LLNL_AQUEOUS_MODEL_PARAMETERS
+-temperatures
+	 0.01	25   60  100
+	  150  200  250  300
+#debye huckel a (adh)
+-dh_a
+         0.4939    0.5114    0.5465    0.5995
+         0.6855    0.7994    0.9593    1.2180
+#debye huckel b (bdh)
+-dh_b
+         0.3253    0.3288    0.3346    0.3421
+         0.3525    0.3639    0.3766    0.3925
+-bdot
+         0.0374    0.0410    0.0438    0.0460
+         0.0470    0.0470    0.0340    0
+#cco2   (coefficients for the Drummond (1981) polynomial)
+-co2_coefs
+        -1.0312              0.0012806
+          255.9                 0.4445
+      -0.001606
+
+SOLUTION_MASTER_SPECIES
+
+#element	species        alk     gfw_formula	element_gfw
+
+Al	Al+3	0	Al	26.9815
+Alkalinity	HCO3-	1	Ca0.5(CO3)0.5	50.05
+B	B(OH)3	0	B	10.811
+B(3)	B(OH)3	0	B	-36.44179
+C(-4)	CH4	0	CH4	-33.31051
+C(-3)	C2H6	0	C2H6	-30.54674
+C(-2)	C2H4	0	C2H4	-28.08539
+C	HCO3-	1	HCO3	12.011
+C(+2)	CO	0	C	-23.87691
+C(+4)	HCO3-	1	HCO3	-22.05727
+Ca	Ca+2	0	Ca	40.078
+Cl	Cl-	0	Cl	35.4527
+Cl(-1)	Cl-	0	Cl	-17.43358
+Cl(1)	ClO-	0	Cl	-16.11094
+Cl(3)	ClO2-	0	Cl	-14.87484
+Cl(5)	ClO3-	0	Cl	-13.71476
+Cl(7)	ClO4-	0	Cl	
+Co	Co+2	0	Co	58.9332
+Co(+2)	Co+2	0	Co	
+Co(+3)	Co+3	0	Co	
+Cr	CrO4-2	0	CrO4-2	51.9961
+Cr(+2)	Cr+2	0	Cr	
+Cr(+3)	Cr+3	0	Cr	
+Cr(+6)	CrO4-2	0	Cr	
+Cu	Cu+2	0	Cu	63.546
+Cu(+1)	Cu+1	0	Cu	
+Cu(+2)	Cu+2	0	Cu	
+E	e-	0	0	0
+Eu	Eu+3	0	Eu	151.965
+Eu(+2)	Eu+2	0	Eu	
+Eu(+3)	Eu+3	0	Eu	
+Fe	Fe+2	0	Fe	55.847
+Fe(+2)	Fe+2	0	Fe	
+Fe(+3)	Fe+3	-2	Fe	
+Gd	Gd+3	0	Gd	157.25
+Gd(+3)	Gd+3	0	Gd	
+H	H+	-1	H	1.0079
+H(0)	H2	0	H	
+H(+1)	H+	-1	0	
+K	K+	0	K	39.0983
+Li	Li+	0	Li	6.941
+Mg	Mg+2	0	Mg	24.305
+Mn	Mn+2	0	Mn	54.938
+Mn(+2)	Mn+2	0	Mn	
+Mn(+3)	Mn+3	0	Mn	
+Mn(+6)	MnO4-2	0	Mn	
+Mn(+7)	MnO4-	0	Mn	
+Mo	MoO4-2	0	Mo	95.94
+N	NH3	1	N	14.0067
+N(-3)	NH3	1	N	
+N(0)	N2	0	N	
+N(+3)	NO2-	0	N	
+N(+5)	NO3-	0	N	
+Na	Na+	0	Na	22.9898
+Ni	Ni+2	0	Ni	58.69
+O	H2O	0	O	15.994
+O(-2)	H2O	0	0	
+O(0)	O2	0	O	
+P	HPO4-2	2	P	30.9738
+P(5)	HPO4-2	2	P	
+S	SO4-2	0	SO4	32.066
+S(-2)	HS-	1	S	
+S(+2)	S2O3-2	0	S	
+S(+3)	S2O4-2	0	S	
+S(+4)	SO3-2	0	S	
+S(+5)	S2O5-2	0	S	
+S(+6)	SO4-2	0	SO4	
+S(+7)	S2O8-2	0	S	
+S(+8)	HSO5-	0	S	
+Sc	Sc+3	0	Sc	44.9559
+Si	SiO2	0	SiO2	28.0855
+Sm	Sm+3	0	Sm	150.36
+Sm(+2)	Sm+2	0	Sm	
+Sm(+3)	Sm+3	0	Sm	
+Th	Th+4	0	Th	232.0381
+Ti	Ti(OH)4	0	Ti	47.88
+U	UO2+2	0	U	238.0289
+U(+3)	U+3	0	U	
+U(+4)	U+4	0	U	
+U(+5)	UO2+	0	U	
+U(+6)	UO2+2	0	U	
+Zn	Zn+2	0	Zn	65.39
+
+SOLUTION_SPECIES
+
+#------------------
+# 31 basis species
+#------------------
+
+Al+3 = Al+3 
+	-llnl_gamma	9	
+	log_k		0
+	-delta_H	0		kJ/mol
+#	deltafH		-128.681	kcal/mol
+	-Vm   		-2.28 -17.1 10.9 -2.07 2.87 9 0 0 5.5e-3 1 # APP14, BH86
+
+B(OH)3 = B(OH)3 
+	-llnl_gamma	3	
+	log_k		0
+	-delta_H	0		kJ/mol
+#	deltafH		-256.82 	kcal/mol
+	-Vm 		7.0643 8.847 3.5844 -3.1451 -0.2 0 0 0 0 0 # SHS89
+
+Ca+2 = Ca+2 
+	-llnl_gamma	6	
+	log_k		0
+	-delta_H	0		kJ/mol
+#	deltafH		-129.8		kcal/mol
+	-Vm  		-0.3456 -7.252 6.149 -2.479 1.239 5 1.60 -57.1 -6.12e-3 1 # APP14
+
+Cl- = Cl- 
+	-llnl_gamma	3	
+	log_k		0
+	-delta_H	0		kJ/mol
+#	deltafH		-39.933		kcal/mol
+	-Vm		4.465 4.801 4.325 -2.847 1.748 0 -0.331 20.16 0 1 # APP14
+
+Co+2 = Co+2 
+	-llnl_gamma	6	
+	log_k		0
+	-delta_H	0		kJ/mol
+#	deltafH		-13.9		kcal/mol
+	-Vm -1.2252 -8.9356 5.3191 -2.4095 1.47690 0 0 0 0 0 # SSW+97
+
+CrO4-2 = CrO4-2 
+	-llnl_gamma	4	
+	log_k		0
+	-delta_H	0		kJ/mol
+#	deltafH		-210.6		kcal/mol
+	-Vm		5.4891 5.6223 3.5382 -3.0113 3.00240 0 0 0 0 0 # SSW+97
+
+Cu+2 = Cu+2 
+	-llnl_gamma	6	
+	log_k		0
+	-delta_H	0		kJ/mol
+#	deltafH		15.7		kcal/mol
+	-Vm		-1.13 -10.5 7.29 -2.35 1.61 6 9.78e-2 0 3.42e-3 1 # APP14
+
+e- = e-
+
+Eu+3 = Eu+3 
+	-llnl_gamma	5	
+	log_k		0
+	-delta_H	0		kJ/mol
+#	deltafH		-144.7		kcal/mol
+	-Vm		-3.1037 -15.3599 11.7871 -2.144 2.3161 0 0 0 0 0 # SH88
+
+Fe+2 = Fe+2 
+	-llnl_gamma	6	
+	log_k		0
+	-delta_H	0		kJ/mol
+#	deltafH		-22.05		kcal/mol
+	-Vm		-0.3255 -9.687 1.536 -2.379 0.3033 6 -4.21e-2 39.7 0 1 # APP14
+
+Gd+3 = Gd+3 
+	-llnl_gamma	5	
+	log_k		0
+	-delta_H	0		kJ/mol
+#	deltafH		-164.2		kcal/mol
+	-Vm		-2.9771 -15.0506 11.6656 -2.1568 2.3265 0 0 0 0 0 # SH88
+
+H+ = H+ 
+	-llnl_gamma	9	
+	log_k		0
+	-delta_H	0		kJ/mol
+#	deltafH		-0		kJ/mol
+
+HCO3- = HCO3- 
+	-llnl_gamma	4	
+	log_k		0
+	-delta_H	0		kJ/mol
+#	deltafH		-164.898	kcal/mol
+	-Vm		7.5621 1.1505 1.2346 -2.8266 1.27330 0 0 0 0 0 # SH88
+
+HPO4-2 = HPO4-2 
+	-llnl_gamma	4	
+	log_k		0
+	-delta_H	0		kJ/mol
+#	deltafH		-308.815	kcal/mol
+	-Vm		3.6315 1.0857 5.3233 -2.8239 3.33630 0 0 0 0 0 # SH88
+
+K+ = K+ 
+	-llnl_gamma	3	
+	log_k		0
+	-delta_H	0		kJ/mol
+#	deltafH		-60.27		kcal/mol
+	-Vm		3.322 -1.473 6.534 -2.712 9.06e-2 3.5 0 29.7 0 1 # APP14
+
+Li+ = Li+ 
+	-llnl_gamma	6	
+	log_k		0
+	-delta_H	0		kJ/mol
+#	deltafH		-66.552		kcal/mol
+	-Vm		-0.419 -0.069 13.16 -2.78 0.416 0 0.296 -12.4 -2.74e-3 1.26 # APP14, E68 
+
+Mg+2 = Mg+2 
+	-llnl_gamma	8	
+	log_k		0
+	-delta_H	0		kJ/mol
+#	deltafH		-111.367	kcal/mol
+	-Vm		-1.410 -8.6 11.13 -2.39 1.332 5.5 1.29 -32.9 -5.86e-3 1 # APP14
+
+Mn+2 = Mn+2 
+	-llnl_gamma	6	
+	log_k		0
+	-delta_H	0		kJ/mol
+#	deltafH		-52.724		kcal/mol
+	-Vm		-1.10 -8.03 4.08 -2.45 1.4 6 8.07 0 -1.51e-2 0.118 # APP14
+
+MoO4-2 = MoO4-2 
+	-llnl_gamma	4.5	
+	log_k		0
+	-delta_H	0		kJ/mol
+#	deltafH		-238.5		kcal/mol
+	-Vm		6.9651 2.7095 18.6617 -2.8909 3.07770 0 0 0 0 0 # SSW+97
+
+NH3 = NH3 
+	-llnl_gamma	3	
+	log_k		0
+	-delta_H	0		kJ/mol
+#	deltafH		-19.44		kcal/mol
+	-Vm		5.0911 2.797 8.6248 -2.8946 -7.690e-2 0 0 0 0 0 # SHS89
+
+Na+ = Na+ 
+	-llnl_gamma	4	
+	log_k		0
+	-delta_H	0		kJ/mol
+#	deltafH		-57.433		kcal/mol
+	-Vm		2.28 -4.38 -4.1 -0.586 0.09 4 0.3 52 -3.33e-3 0.566 # APP14
+
+Ni+2 = Ni+2 
+	-llnl_gamma	6	
+	log_k		0
+	-delta_H	0		kJ/mol
+#	deltafH		-12.9		kcal/mol
+	-Vm		-1.6942 -11.9181 10.4344 -2.2863 1.50670 0 0 0 0 0 # SH88
+
+H2O = H2O 
+	-llnl_gamma	3	
+        log_k		0
+	-delta_H	0		kJ/mol
+#	deltafH		-68.317		kcal/mol
+
+SO4-2 = SO4-2 
+	-llnl_gamma	4	
+	log_k		0
+	-delta_H	0		kJ/mol
+#	deltafH		-217.4		kcal/mol
+	-Vm		8.0 2.3 -46.04 6.245 3.82 0 0 0 0 1 # APP14
+
+Sc+3 = Sc+3 
+	-llnl_gamma	9	
+	log_k		0
+	-delta_H	0		kJ/mol
+#	deltafH		-146.8		kcal/mol
+	-Vm		-2.1109 -12.9294 10.817 -2.2444 2.5003 0 0 0 0 0 # SSW+97
+
+SiO2 = SiO2 
+	-llnl_gamma	3	
+	log_k		0
+	-delta_H	0		kJ/mol
+#	deltafH		-209.775	kcal/mol
+	-Vm		1.9 1.7 20 -2.7 0.12910 0 0 0 0 0 # SHS89
+
+Sm+3 = Sm+3 
+	-llnl_gamma	9	
+	log_k		0
+	-delta_H	0		kJ/mol
+#	deltafH		-165.2		kcal/mol
+	-Vm		-3.2065 -15.6108 11.8857 -2.1337 2.2955 0 0 0 0 0 # SH88
+
+Th+4 = Th+4 
+	-llnl_gamma	11	
+	log_k		0
+	-delta_H	0		kJ/mol
+#	deltafH		-183.8		kcal/mol
+	-Vm		-4.2886 -18.25 12.9154 -2.0244 3.70930 0 0 0 0 0 # SSW+97
+
+Ti(OH)4 = Ti(OH)4 
+	-llnl_gamma	3	
+	log_k		0
+#	deltafH		-0		kcal/mol
+	-Vm		7.366874 10.21009 1.152964 -3.201004 0.01498566 0 0 0 0 0 # Ste01
+
+UO2+2 = UO2+2 
+	-llnl_gamma	4.5	
+	log_k		0
+	-delta_H	0		kJ/mol
+#	deltafH		-1019		kJ/mol
+	-Vm 3.0256 -4.1084 15.3326 -2.6091 1.40990 0 0 0 0 0 # SSW+97
+
+Zn+2 = Zn+2 
+	-llnl_gamma	6	
+	log_k		0
+	-delta_H	0		kJ/mol
+#	deltafH		-36.66		kcal/mol
+	-Vm		-1.96 -10.4 14.3 -2.35 1.46 5 -1.43 24 1.67e-2 1.11 # APP14
+
+#-------------------
+# 40 Redox couples
+#-------------------
+
+2H2O = O2 + 4H+ + 4e-  
+	-CO2_llnl_gamma
+	log_k		-85.9951
+	-delta_H	559.543		kJ/mol
+#	deltafH		-2.9		kcal/mol
+	-analytic	38.0229 7.99407e-3 -2.7655e4 -1.4506e1 199838.45
+#	Range		0-350
+	-Vm		5.7889 6.3536 3.2528 -3.0417 -0.3943
+#	Extrapol	supcrt92
+#	Ref		SHS89
+
+SO4-2 + H+ = HS- + 2 O2  
+	-llnl_gamma	3.5    
+	log_k		-138.3169
+	-delta_H	869.226		kJ/mol
+#	deltafH		-3.85		kcal/mol
+	-analytic 2.6251e1 3.9525e-2 -4.5443e4 -1.1107e1 3.1843e5
+#	Range		0-350
+	-Vm		5.0119 4.9799 3.4765 -2.9849 1.44100
+#	Extrapol	supcrt92
+#	Ref		SH88
+
+.5 O2 + 2 HS- = S2-2 + H2O
+	-llnl_gamma	4.0    
+	log_k		33.2673
+#	deltafH		-0		kcal/mol
+	-analytic	0.21730e2 -0.12307e-2 0.10098e5 -0.88813e1 0.15757e3
+	-mass_balance	S(-2)2
+#	Range		0-350
+	-Vm 5.5797 5.8426 3.4536 -3.0205 3.10830
+#	Extrapol	supcrt92
+#	Ref		SH88
+
+2 H+ + 2 SO3-2  = S2O3-2 + O2 + H2O
+	-llnl_gamma	4.0    
+	log_k		-40.2906
+#	deltafH		-0		kcal/mol
+	-analytic	0.77679e2 0.65761e-1 -0.15438e5 -0.34651e2 -0.24092e3
+#	Range		0-350
+	-Vm		6.6685 12.4951 -7.7281 -3.2955 2.96940
+#	Extrapol	supcrt92
+#	Ref		SH88
+
+H+ + HCO3- + H2O = CH4 + 2 O2
+	-llnl_gamma	3.0    
+	log_k		-144.1412
+	-delta_H	863.599		kJ/mol
+#	deltafH		-21.01		kcal/mol
+	-analytic	-0.41698e2 0.36584e-1 -0.40675e5 0.93479e1 -0.63468e3
+#	Range		0-350
+	-Vm		6.7617 8.7279 2.3212 -3.1397 -0.31790
+#	Extrapol	supcrt92
+#	Ref		SH90
+
+2 H+ + 2 HCO3- + H2O = C2H6 + 3.5 O2
+	-llnl_gamma	3.0    
+	log_k		-228.6072
+#	deltafH		-0		kcal/mol
+	#analytic	-0.10777e2 0.72105e-1 -0.67489e5 -0.13915e2 -0.10531e4
+	-analytic	-491.3 1.148 -10004 0 0 -8.06e-4 # !!! Using CHNOSZ, discrepant with above expression unless the first term is -0.10777e2 instead of 0.10777e2
+#	Range		0-350
+	-Vm		8.75 13.1051 1.6258 -3.3207 -0.06270
+#	Extrapol	supcrt92
+#	Ref		SH90
+
+2 H+ + 2 HCO3- = C2H4 + 3 O2
+	-llnl_gamma	3.0
+	log_k		-254.5034
+	-delta_H	1446.6		kJ/mol
+#	deltafH		24.65		kcal/mol
+	#analytic	-0.30329e2 0.71187e-1 -0.73140e5
+	-analytic	6e-2 3.60e-2 -7.17e4
+#	Range		0-350
+	-Vm		7.856 12.6391 -1.8737 -3.3014 -0.4
+#	Extrapol	supcrt92
+#	Ref		SH90
+
+HCO3- + H+ = CO + H2O + 0.5 O2 
+	-llnl_gamma	3.0    
+	log_k		-41.7002
+	-delta_H	277.069		kJ/mol
+#	deltafH		-28.91		kcal/mol
+	-analytic	1.0028e2 4.6877e-2 -1.8062e4 -4.0263e1 3.8031e5
+#	Range		0-350
+	-Vm		6.2373 7.4498 2.8184 -3.0869 -0.37150
+#	Extrapol	supcrt92
+#	Ref		SM93
+ 
+Cl- + 0.5 O2 = ClO-   
+	-llnl_gamma	4.0    
+	log_k		-15.1014
+	-delta_H	66.0361		kJ/mol
+#	deltafH		-25.6		kcal/mol
+	-analytic	6.1314e1 3.4812e-3 -6.0952e3 -2.3043e1 -9.5128e1
+#	Range		0-350
+	-Vm		2.3599 -2.0164 6.5356 -2.6955 1.47670
+#	Extrapol	supcrt92
+#	Ref		SSW+97, SH88
+
+O2 + Cl- = ClO2-   
+	-llnl_gamma	4.0    
+	log_k		-23.108
+	-delta_H	112.688		kJ/mol
+#	deltafH		-15.9		kcal/mol
+	-analytic	3.3638e0 -6.1675e-3 -4.9726e3 -2.0467e0 -2.5769e5
+#	Range		0-350
+	-Vm		5.2163 4.958 3.7949 -2.9839 1.2637
+#	Extrapol	supcrt92
+#	Ref		SSW+97, SH88
+
+1.5 O2 + Cl- = ClO3-   
+	-llnl_gamma	3.5    
+	log_k		-17.2608
+	-delta_H	81.3077		kJ/mol
+#	deltafH		-24.85		kcal/mol
+	-analytic	2.8852e1 -4.8281e-3 -4.6779e3 -1.0772e1 -2.0783e5
+#	Range		0-350
+	-Vm		7.1665 9.7172 1.9307 -3.1807 1.0418
+#	Extrapol	supcrt92
+#	Ref		SH88
+
+2 O2 + Cl- = ClO4-   
+	-llnl_gamma	3.5    
+	log_k		-15.7091
+	-delta_H	62.0194		kJ/mol
+#	deltafH		-30.91		kcal/mol
+	-analytic	7.0280e1 -6.8927e-5 -5.5690e3 -2.6446e1 -1.6596e5
+#	Range		0-350
+	-Vm 8.1411 15.5654 -7.8077 -3.4224 0.9699
+#	Extrapol	supcrt92
+#	Ref		SSW+97, SH88
+
+H+ + Co+2 + 0.25 O2 = Co+3 + 0.5 H2O 
+	-llnl_gamma	5.0    
+	log_k		-11.4845
+	-delta_H	10.3198		kJ/mol
+#	deltafH		22		kcal/mol
+	-analytic	-2.2827e1 -1.2222e-2 -7.2117e2 7.0306 -1.1247e1
+#	Range		0-350
+	-Vm		-2.8678 -14.7777 11.5439 -2.1680 2.6901
+#	Extrapol	supcrt92
+#	Ref		SSW+97, SH88
+
+4 H+ + CrO4-2 = Cr+2 + 2 H2O + O2 
+	-llnl_gamma	4.5    
+	log_k		-21.6373
+	-delta_H	153.829		kJ/mol
+#	deltafH		-34.3		kcal/mol
+	-analytic	6.9003e1 6.2884e-2 -6.9847e3 -3.4720e1 -1.0901e2
+#	Range		0-350
+	-Vm		-0.8036 -9.74 9.5688 -2.3762 1.4287 # SSW+97
+#	Extrapol	supcrt92, 64cri/cob
+#	Ref		SSW+97, 76del/hal differ by 2 log K at 0C, 0.7 log K at 300C 
+
+5 H+ + CrO4-2 = Cr+3 + 2.5 H2O + 0.75 O2 
+	-llnl_gamma	9.0    
+	log_k		8.3842
+	-delta_H	-81.0336	kJ/mol
+#	deltafH		-57		kcal/mol
+	-analytic	5.1963e1 6.0932e-2 5.4256e3 -3.2290e1 8.4645e1
+#	Range		0-350
+	-Vm		-2.7824 -14.5709 11.4661 -2.1765 2.7403
+#	Extrapol	supcrt92, 64cri/cob
+#	Ref		SSW+97, 76del/hal differ by 1.5 log K at 0C, 0.8 log K at 300C
+ 
+Cu+2 + 0.5 H2O = Cu+ + H+ + 0.25 O2 
+	-llnl_gamma	4.0    
+	log_k		-18.7704
+	-delta_H	145.877		kJ/mol
+#	deltafH		17.132		kcal/mol
+	-analytic	3.7909e1 1.3731e-2 -8.1506e3 -1.3508e1 -1.2719e2
+#	Range		0-350
+	-Vm		0.807 -5.804 8.0165 -2.5390 0.40460
+#	Extrapol	supcrt92
+#	Ref		SSW+97, SH88
+ 
+Eu+3 + 0.5 H2O = Eu+2 + H+ + 0.25 O2 
+	-llnl_gamma	4.5    
+	log_k		-27.5115
+	-delta_H	217.708		kJ/mol
+#	deltafH		-126.1		kcal/mol
+	-analytic	3.0300e1 1.4126e-2 -1.2319e4 -9.0585e0 1.5289e5
+#	Range		0-350
+	-Vm		0.0407 -7.6776 8.7578 -2.4615 1.0929
+#	Extrapol	supcrt92
+#	Ref		SSW+97, SH88
+
+H+ + Fe+2 + 0.25 O2 = Fe+3 + 0.5 H2O 
+	-llnl_gamma	9.0    
+	log_k		8.4899
+	-delta_H	-97.209		kJ/mol
+#	deltafH		-11.85		kcal/mol
+	-analytic	-1.7808e1 -1.1753e-2 4.7609e3 5.5866 7.4295e1
+#	Range		0-350
+	-Vm		-2.4256 -13.6961 11.1141 -2.2127 2.58120
+#	Extrapol	supcrt92
+#	Ref		SSW+97, SH88
+ 
+H2O = H2 + 0.5 O2   
+	-CO2_llnl_gamma
+	log_k		-46.1066
+	-delta_H	275.588		kJ/mol
+#	deltafH		-1		kcal/mol
+	-analytic	6.6835e1 1.7172e-2 -1.8849e4 -2.4092e1 4.2501e5
+#	Range		0-350
+	-Vm		5.1427 4.7758 3.8729 -2.9764 -0.209
+#	Extrapol	supcrt92
+#	Ref		SHS89
+
+SO4-2 + H+ + 0.5 O2 = HSO5-  
+	-llnl_gamma	4.0    
+	log_k		-17.2865
+	-delta_H	140.038		kJ/mol
+#	deltafH		-185.38		kcal/mol
+	-analytic	5.9944e1 3.0904e-2 -7.7494e3 -2.4420e1 -1.2094e2
+#	Range		0-350
+	-Vm		8.9391 14.043 0.2349 -3.3594 0.86110
+#	Extrapol	supcrt92
+#	Ref		SSW+97, SH88
+ 
+Mn+2 + H+ + 0.25 O2 = Mn+3 + 0.5 H2O 
+	-llnl_gamma	5.0    
+	log_k		-4.0811
+	-delta_H	-65.2892	kJ/mol
+#	deltafH		-34.895		kcal/mol
+	-analytic	3.8873e1 1.7458e-2 2.0757e3 -2.2274e1 3.2378e1
+#	Range		0-350
+	-Vm		-2.932 -14.934 11.6041 -2.1615 2.70250
+#	Extrapol	supcrt92, 64cri/cob
+#	Ref		SSW+97, 76mac match
+
+2 H2O + O2 + Mn+2 = MnO4-2 + 4 H+ 
+	-llnl_gamma	4.0    
+	log_k		-32.4146
+	-delta_H	151.703		kJ/mol
+#	deltafH		-156		kcal/mol
+	-analytic	-1.0407e1 -4.6464e-2 -1.0515e4 1.0943e1 -1.6408e2
+#	Range		0-350
+	-Vm		5.6596 6.0368 3.3786 -3.0285 2.98030
+#	Extrapol	supcrt92
+#	Ref		SSW+97, SH88
+
+2 NH3 + 1.5 O2 = N2 + 3 H2O  
+	-llnl_gamma	3.0    
+	log_k		116.4609
+	-delta_H	-687.08		kJ/mol
+#	deltafH		-2.495		kcal/mol
+	-analytic	-8.2621e1 -1.4671e-2 4.0068e4 2.9090e1 -2.5924e5
+#	Range		0-350
+	-Vm		6.2046 7.3685 2.8539 -3.0836 -0.34680
+#	Extrapol	supcrt92
+#	Ref		SHS89
+
+1.5 O2 + NH3 = NO2- + H+ + H2O 
+	-llnl_gamma	3.0    
+	log_k		+46.8653
+	-delta_H	-290.901	kJ/mol
+#	deltafH		-25		kcal/mol
+	-analytic	-1.7011e1 -3.3459e-2 1.3999e4 1.1078e1 -4.8255e4
+#	Range		0-350
+	-Vm		5.5864 5.859 3.4472 -3.0212 1.18470
+#	Extrapol	supcrt92
+#	Ref		SH88
+
+2 O2 + NH3 = NO3- + H+ + H2O 
+	-llnl_gamma	3.0    
+	log_k		62.1001
+	-delta_H	-387.045	kJ/mol
+#	deltafH		-49.429		kcal/mol
+	-analytic	-3.9468e1 -3.9697e-2 2.0614e4 1.8872e1 -2.1917e5
+#	Range		0-350
+	-Vm		7.3161 6.7824 -4.6838 -3.0594 1.09770
+#	Extrapol	supcrt92
+#	Ref		SH88
+
+2 H+ + 2 SO3-2 = S2O4-2 + .5 O2 + H2O
+	-llnl_gamma	5.0    
+	log_k		-25.2076
+#	deltafH		-0		kcal/mol
+	-analytic	-2.3172e2 2.0393e-3 -7.1011 8.3239e1 9.4155e-1
+#	Range		0-350
+	-Vm		6.6784 8.528 2.3917 -3.1314 2.87720
+#	Extrapol	supcrt92
+#	Ref		SSW+97
+
+2 SO3-2 + .5 O2 + 2 H+ = S2O6-2 + H2O
+	-llnl_gamma	4.0    
+	log_k		41.8289
+#	deltafH		-0		kcal/mol
+	-analytic	0.14458e3 0.61449e-1 0.71877e4 -0.58657e2 0.11211e3
+#	Range		0-350
+	-Vm		8.2257 12.3054 0.9087 -3.2876 2.75870
+#	Extrapol	supcrt92
+#	Ref		SSW+97
+
+2 SO3-2 + 1.5 O2 + 2 H+ = S2O8-2 + H2O
+	-llnl_gamma	4.0    
+	log_k		70.7489
+#	deltafH		-0		kcal/mol
+	-analytic	0.18394e3 0.60414e-1 0.13864e5 -0.71804e2 0.21628e3
+#	Range		0-350
+	-Vm		13.3622 24.8454 -4.0153 -3.8061 2.32810
+#	Extrapol	supcrt92
+#	Ref		SH88
+
+O2 + H+ + 3 HS- = S3-2 + 2 H2O
+	-llnl_gamma	4.0    
+	log_k		79.3915
+#	deltafH		-0		kcal/mol
+	-analytic	-0.51626e2 0.70208e-2 0.31797e5 0.11927e2 -0.64249e6
+	-mass_balance	S(-2)3
+#	Range		0-350
+	-Vm		6.7661 8.7396 2.315 -3.1403 2.97490
+#	Extrapol	supcrt92
+#	Ref		SH88
+
+3 SO3-2 + 4 H+ = S3O6-2 + .5 O2 + 2 H2O
+	-llnl_gamma	4.0    
+	log_k		-6.2316
+#	deltafH		-0		kcal/mol
+	-analytic	0.23664e3 0.12702 -0.10110e5 -0.99715e2 -0.15783e3
+#	Range		0-350
+	-Vm		8.4155 12.7691 0.7268 -3.3068 2.71310
+#	Extrapol	supcrt92
+#	Ref		SSW+97
+
+1.5 O2 + 2 H+ + 4 HS- = S4-2 + 3 H2O
+	-llnl_gamma	4.0    
+	log_k		125.2958
+#	deltafH		-0		kcal/mol
+	-analytic	0.20875e3 0.58133e-1 0.33278e5 -0.85833e2 0.51921e3
+	-mass_balance	S(-2)4
+#	Range		0-350
+	-Vm 7.9381 11.6012 1.1902 -3.2586 2.83900
+#	Extrapol	supcrt92
+#	Ref		SH88
+
+4 SO3-2 + 6 H+  = S4O6-2 + 1.5 O2 + 3 H2O
+	-llnl_gamma	4.0    
+	log_k		-38.3859
+#	deltafH		-0		kcal/mol
+	-analytic	0.32239e3 0.19555 -0.23617e5 -0.13729e3 -0.36862e3
+#	Range		0-350
+	-Vm		10.2672 17.2902 -1.0502 -3.4937 2.28050
+#	Extrapol	supcrt92
+#	Ref		SSW+97
+
+2 O2 + 3 H+ + 5 HS- = S5-2 + 4 H2O
+	-llnl_gamma	4.0    
+	log_k		170.9802
+#	deltafH		-0		kcal/mol
+	-analytic	0.30329e3 0.88033e-1 0.44739e5 -0.12471e3 0.69803e3
+	-mass_balance	S(-2)5
+#	Range		0-350
+	-Vm		9.1107 14.4645 0.0649 -3.3770 2.70510
+#	Extrapol	supcrt92
+#	Ref		SH88
+
+5 SO3-2 + 8 H+ = S5O6-2 + 2.5 O2 + 4 H2O
+	-llnl_gamma	4.0    
+	log_k		-99.4206
+#	deltafH		-0		kcal/mol
+	-analytic	0.42074e3 0.25833 -0.43878e5 -0.18178e3 -0.68480e3
+#	Range		0-350
+	-Vm		8.8725 13.8806 0.2986 -3.3527 2.60760
+#	Extrapol	supcrt92
+#	Ref		SSW+97
+
+H+ + HCO3- + HS- + NH3 = SCN- + 3 H2O
+	-llnl_gamma	3.5    
+	log_k		3.0070
+#	deltafH		-0		kcal/mol
+	-analytic	0.16539e3 0.49623e-1 -0.44624e4 -0.65544e2 -0.69680e2
+#	Range		0-350
+	-Vm		7.0244 9.3687 2.0708 -3.1662 1.10730
+#	Extrapol	supcrt92, 64cri/cob
+#	Ref		SSW+97, 92gre/fug match
+
+SO4-2 = SO3-2 + 0.5 O2   
+	-llnl_gamma	4.5    
+	log_k		-46.6244
+	-delta_H	267.985		kJ/mol
+#	deltafH		-151.9		kcal/mol
+	-analytic	-1.3771e1 6.5102e-4 -1.3330e4 4.7164 -2.0800e2
+#	Range		0-350
+	-Vm		2.4632 -1.7691 6.4494 -2.7058 3.321
+#	Extrapol	supcrt92
+#	Ref		SSW+97, SH88
+
+Sm+3 + 0.5 H2O = Sm+2 + H+ + 0.25 O2 
+	-llnl_gamma	4.5    
+	log_k		-47.9624
+	-delta_H	326.911		kJ/mol
+#	deltafH		-120.5		kcal/mol
+	-analytic	-1.0217e1 7.7548e-3 -1.6285e4 5.4711 9.1931e4
+#	Range		0-350
+	-Vm		-0.0353 -7.8592 8.8194 -2.454 1.1512
+#	Extrapol	supcrt92
+#	Ref		SSW+97, SH88
+
+UO2+2 + H+ = U+3 + 0.75 O2 + 0.5 H2O 
+	-llnl_gamma	5.0    
+	log_k		-64.8028
+	-delta_H	377.881		kJ/mol
+#	deltafH		-489.1		kJ/mol
+	-analytic	2.5133e1 6.4088e-3 -2.2542e4 -8.1423 3.4793e5
+#	Range		0-350
+	-Vm		-2.8438 -14.722 11.528 -2.1703 2.27520
+#	Extrapol	supcrt92, 64cri/cob
+#	Ref		SSW+97, 92gre/fug match
+
+2 H+ + UO2+2 = U+4 + H2O + 0.5 O2 
+	-llnl_gamma	5.5    
+	log_k		-33.9491
+	-delta_H	135.895		kJ/mol
+#	deltafH		-591.2		kJ/mol
+	-analytic	4.4837e1 1.0129e-2 -1.1787e4 -1.9194e1 4.6436e5
+#	Range		0-350
+	-Vm		-4.2836 -18.2319 12.8955 -2.0252 3.68350 # SSW+97
+#	Extrapol	supcrt92, 64cri/cob
+#	Ref		SSW+97, 92gre/fug match
+
+UO2+2 + 0.5 H2O = UO2+ + H+ + 0.25 O2 
+	-llnl_gamma	4.0    
+	log_k		-20.0169
+	-delta_H	133.759		kJ/mol
+#	deltafH		-1025.13	kJ/mol
+	-analytic	8.0480 9.5845e-3 -6.5994e3 -3.5515 -1.0298e2
+#	Range		0-350
+	-Vm		3.3767 0.4614 5.5725 -2.7980 0.63880 # SSW+97
+#	Extrapol	supcrt92, 64cri/cob
+#	Ref		SSW+97, 92gre/fug match
+
+#---------------------------
+# 156 other aqueous species
+#---------------------------
+
+2 CH3COOH + Al+3 = Al(CH3COO)2+ + 2 H+
+	-llnl_gamma	4.0    
+	log_k		-5.595
+	-delta_H	-46.8566	kJ/mol
+#	deltafH		-372.08		kcal/mol
+	-analytic	-4.2528e1 2.1431e-3 3.1658e2 1.1585e1 5.8604e5
+#	Range		0-350
+	-Vm		8.9971 14.1844 0.1805 -3.3653 1.39180
+#	Extrapol	supcrt92
+#	Ref		SK93, differ by 2.2 log K at 0C, 1 log K at 300C
+ 
+2 H2O + Al+3 = AlO2- + 4 H+
+	-llnl_gamma	4.0    
+	log_k		-22.8833
+	-delta_H	180.899		kJ/mol
+#	deltafH		-222.079	kcal/mol
+	-analytic	1.0803e1 -3.4379e-3 -9.7391e3 0e0 0e0
+#	Range		0-350
+	-Vm		3.7221 3.9954 -1.5879 -2.9441 1.74180
+#	Extrapol	supcrt92
+#	Ref		SSW+97, 95pok/hel match
+
+H2O + Al+3 = AlOH+2 + H+
+	-llnl_gamma	4.5    
+	log_k		-4.9571
+	-delta_H	49.798		kJ/mol
+#	deltafH		-185.096	kcal/mol
+	-analytic	-2.6224e-1 8.8816e-3 -1.8686e3 -4.3195e-1 -2.9158e1
+#	Range		0-350
+	-Vm		-1.46 -11.4 10.2 -2.31 1.67 5.4 0 0 0 1 # APP14, BH86
+#	Extrapol	supcrt92
+#	Ref		SSW+97, 95pok/hel match
+
+B(OH)3 = BO2- + H+ + H2O
+	-llnl_gamma	4.0    
+	log_k		-9.2449
+	-delta_H	16.3302		kJ/mol
+#	deltafH		-184.6		kcal/mol
+	-analytic	-1.0500e2 -3.3447e-2 1.4706e3 4.0724e1 2.2978e1
+#	Range		0-350
+	-Vm		-2.2428 -6.2065 -6.3216 -2.5224 1.75950
+#	Extrapol	supcrt92
+#	Ref		SH88
+ 
+HCO3- + H+ = CO2 + H2O
+	-CO2_llnl_gamma
+	log_k		6.3447
+	-delta_H	-9.7027		kJ/mol
+#	deltafH		-98.9		kcal/mol
+	-analytic	-1.0534e1 2.1746e-2 2.5216e3 7.9125e-1 3.9351e1
+#	Range		0-350
+	-Vm		6.2466 7.4711 2.8136 -3.0879 -0.1934
+#	Extrapol	supcrt92
+#	Ref		SSW01, SHS89
+
+HCO3- = CO3-2 + H+
+	-llnl_gamma	4.5    
+	log_k		-10.3288
+	-delta_H	14.6984		kJ/mol
+#	deltafH		-161.385	kcal/mol
+	-analytic	-6.9958e1 -3.3526e-2 -7.0846e1 2.8224e1 -1.0849
+#	Range		0-350
+	-Vm		2.8524 -3.9844 6.4142 -2.6143 3.39140
+#	Extrapol	supcrt92
+#	Ref		SH88
+
+NH3 + HCO3- = CN- + 2 H2O + 0.5 O2 
+	-llnl_gamma	3.0    
+	log_k		-56.0505
+	-delta_H	344.151		kJ/mol
+#	deltafH		36		kcal/mol
+	-analytic	-1.1174e1 3.8167e-3 -1.7063e4 4.5349e0 -2.6625e2
+#	Range		0-350
+	-Vm		5.4714 5.5813 3.5497 -3.0096 1.29000
+#	Extrapol	supcrt92
+#	Ref		SSW+97, SH88
+
+HCO3- + H+ = HCOOH + 0.5 O2
+	-llnl_gamma	3.0		# EQ3/6 data0.sup
+	log_k		-39.0524
+	-analytic	-16.6 0.041 -10000 0 0 -1.205e-5
+#	Range		0-350
+	-Vm		6.3957 7.7713 2.8318 -3.1002 -0.33
+#	Extrapol	supcrt92
+#	Ref		Sho95
+
+HCOOH = HCOO- + H+
+	-llnl_gamma	3.5		# EQ3/6 data0.sup
+	log_k		-3.752994
+	-analytic	-6.456 0.01694 0 0 0 -2.71e-5
+#	Range		0-350
+	-Vm		5.7842 4.7242 7.363 -2.9742 1.3003
+#	Extrapol	supcrt92
+#	Ref		Sho95
+
+2 HCO3- + 2 H+ = CH3COOH + 2 O2
+	-llnl_gamma	3.0		# EQ3/6 data0.sup
+	log_k		-141.99219
+	-analytic	-6.037 0.0104 -42362 0 0 3.604e-5
+#	Range		0-350
+	-Vm		11.6198 5.218 2.5088 -2.9946 -0.15
+#	Extrapol	supcrt92
+#	Ref		Sho95
+
+CH3COOH = CH3COO- + H+ 
+	-llnl_gamma	4.5         
+	log_k		-4.7572
+#	deltafH		-0		kcal/mol
+	-analytic	-0.96597e2 -0.34535e-1 0.19753e4 0.38593e2 0.30850e2
+#	Range		0-350
+	-Vm		7.7525 8.6996 7.5825 -3.1385 1.31820
+#	Extrapol	supcrt92
+#	Ref		Sho95
+
+2 NH3 + HCO3- + H+ = CO(NH2)2 + 2 H2O
+	-llnl_gamma	3.0		# EQ3/6 data0.sup
+	log_k		6.631821
+	-analytic	15.98 -4.41e-2 0 0 0 4.25e-5
+#	Range		0-350
+	-Vm		7.7158 7.3031 10.9353 -3.0808 -0.3006
+#	Extrapol	supcrt92
+#	Ref		SM93
+
+3 H+ + 3 HCO3- + H2O = C3H8 + 5 O2
+	-llnl_gamma	3.0		# thermo.com.V8.R6+.tdat
+	log_k		-363.088
+	-analytic	-8.04e2 1.877 0 0 0 -1.33e-3
+#	Range		0-350
+	-Vm		10.768 17.6785 -0.5878 -3.5097 -0.165
+#	Extrapol	supcrt92
+#	Ref		SH90
+
+H+ + HCO3- + H2O = CH3OH + 1.5 O2
+	-llnl_gamma	3.0		# EQ3/6 data0.sup
+	log_k		-117.9046
+	-analytic	-262.5446137 6.159125942e-1 0 0 0 -4.375362728e-4
+#	Range		0-350
+	-Vm		6.9383 5.5146 11.4018 -3.0069 -0.14760
+#	Extrapol	supcrt92
+#	Ref		SH90
+
+H2O + 2 HCO3- + 2 H+ = CH3CH2OH + 3 O2
+	-llnl_gamma	3.0		# EQ3/6 data0.sup
+	log_k		-224.1415
+	-analytic	-423.8 0.989 -10003 0 0 -6.93e-4
+#	Range		0-350
+	-Vm		9.2333 9.9581 12.1445 -3.1906 -0.2037
+#	Extrapol	supcrt92
+#	Ref		SH90
+
+HCO3- + H+ = CH2O + O2
+	-llnl_gamma	3.0		# EQ3/6 data0.sup
+	log_k		-86.57248
+	-analytic	-17.3 0.0404 -24072 0 0 -6.57e-6
+#	Range		0-350
+	-Vm		5.3113 5.3139 3.3901 -2.9986 -0.3984
+#	Extrapol	supcrt92
+#	Ref		SS93
+
+2 CH3COOH + Ca+2 = Ca(CH3COO)2 + 2 H+
+	-llnl_gamma	3.0    
+	log_k		-7.3814
+	-delta_H	-2.7196		kJ/mol
+#	deltafH		-362.65		kcal/mol
+	-analytic	-1.0320e1 4.0012e-3 -3.6281e3 2.4421 7.0175e5
+#	Range		0-350
+	-Vm		12.9911 23.9379 -3.6556 -3.7685 -0.03
+#	Extrapol	supcrt92
+#	Ref		SK93
+ 
+Ca+2 + CH3COOH = CaCH3COO+ + H+
+	-llnl_gamma	4.0    
+	log_k		-3.8263
+	-delta_H	1.17152		kJ/mol
+#	deltafH		-245.62		kcal/mol
+	-analytic	-8.8826 3.1672e-3 -1.0764e3 2.0526 2.3599e5
+#	Range		0-350
+	-Vm		5.9002 6.6232 3.1505 -3.0527 0.36360
+#	Extrapol	supcrt92
+#	Ref		SK93
+
+HCO3- + Ca+2 = CaCO3 + H+
+	-llnl_gamma	3.0    
+	log_k		-7.0017
+	-delta_H	30.5767		kJ/mol
+#	deltafH		-287.39		kcal/mol
+	-analytic	2.3045e2 5.5350e-2 -8.5056e3 -9.1096e1 -1.3279e2
+#	Range		0-350
+	-Vm		-0.3907 -8.7325 9.1753 -2.4179 -0.038
+#	Extrapol	supcrt92
+#	Ref		SSH97
+
+Cl- + Ca+2 = CaCl+
+	-llnl_gamma	4.0    
+	log_k		-0.6956
+	-delta_H	2.02087		kJ/mol
+#	deltafH		-169.25		kcal/mol
+	-analytic	8.1498e1 3.8387e-2 -1.3763e3 -3.5968e1 -2.1501e1
+#	Range		0-350
+	-Vm		2.7148 -1.1497 6.1949 -2.7314 0.48620
+#	Extrapol	supcrt92
+#	Ref		SSH97 differ by 0.3 log K at 0C, 1.2 log K at 300C
+
+2 Cl- + Ca+2 = CaCl2
+	-llnl_gamma	3.0    
+	log_k		-0.6436
+	-delta_H	-5.8325		kJ/mol
+#	deltafH		-211.06		kcal/mol
+	-analytic	1.8178e2 7.6910e-2 -3.1088e3 -7.8760e1 -4.8563e1
+#	Range		0-350
+	-Vm		6.2187 7.4058 2.8322 -3.0851 -0.038
+#	Extrapol	supcrt92
+#	Ref		SSH97
+ 
+SO4-2 + Ca+2 = CaSO4
+	-llnl_gamma	3.0    
+	log_k		2.1111
+	-delta_H	5.4392		kJ/mol
+#	deltafH		-345.9		kcal/mol
+	-analytic	2.8618e2 8.4084e-2 -7.6880e3 -1.1449e2 -1.2005e2
+#	Range		0-350
+	-Vm		2.7910 -.9666 6.1300 -2.7390 -.0010 # phreeqc.dat, SSH97
+#	Extrapol	supcrt92
+#	Ref		SSH97
+
+2 CH3COOH + Co+2 = Co(CH3COO)2 + 2 H+
+	-llnl_gamma	3.0    
+	log_k		-7.1468
+	-delta_H	-22.4262	kJ/mol
+#	deltafH		-251.46		kcal/mol
+	-analytic	-2.0661e1 2.9014e-3 -2.2146e3 5.1702 6.4968e5
+#	Range		0-350
+	-Vm		11.9141 21.312 -2.6321 -3.6599 3.49629
+#	Extrapol	supcrt92
+#	Ref		SK93
+
+3 CH3COOH + Co+2 = Co(CH3COO)3- + 3 H+
+	-llnl_gamma	4.0    
+	log_k		-11.281
+	-delta_H	-48.2415	kJ/mol
+#	deltafH		-373.73		kcal/mol
+	-analytic	6.3384e1 -4.0669e-3 -1.4715e4 -1.9518e1 2.1524e6
+#	Range		0-350
+	-Vm		20.3474 41.8989 -10.7127 -4.5110 1.47140
+#	Extrapol	supcrt92
+#	Ref		SK93
+
+Co+2 + CH3COOH = CoCH3COO+ + H+
+	-llnl_gamma	4.0    
+	log_k		-3.2985
+	-delta_H	-8.70272	kJ/mol
+#	deltafH		-132.08		kcal/mol
+	-analytic	-5.4858 1.9147e-3 -1.1292e3 9.0555e-1 2.8223e5
+#	Range		0-350
+	-Vm		5.0294 4.4992 3.9806 -2.9649 0.64720
+#	Extrapol	supcrt92
+#	Ref		SK93
+
+Co+2 + Cl- = CoCl+
+	-llnl_gamma	4.0    
+	log_k		0.1547
+	-delta_H	1.71962		kJ/mol
+#	deltafH		-53.422		kcal/mol
+	-analytic	1.5234e2 5.6958e-2 -3.3258e3 -6.3849e1 -5.1942e1
+#	Range		0-350
+	-Vm	1.8028 -3.3766 7.0702 -2.6394 0.71910
+#	Extrapol	supcrt92, 64cri/cob
+#	Ref		SSW+97, 74nau/ryz match
+ 
+2 H+ + 2 CrO4-2 = Cr2O7-2 + H2O
+	-llnl_gamma	4.0    
+	log_k		14.5192
+	-delta_H	-13.8783	kJ/mol
+#	deltafH		-356.2		kcal/mol
+	-analytic	1.3749e2 6.5773e-2 -7.9472e2 -5.6525e1 -1.2441e1
+#	Range		0-350
+	-Vm		12.4303 22.568 -3.1161 -3.7119 2.12160
+#	Extrapol	supcrt92
+#	Ref		SSW+97, SH88
+
+2 CH3COOH + Cu+2 = Cu(CH3COO)2 + 2 H+
+	-llnl_gamma	3.0    
+	log_k		-5.8824
+	-delta_H	-25.899		kJ/mol
+#	deltafH		-222.69		kcal/mol
+	-analytic	-2.6689e1 1.8048e-3 -1.8244e3 7.7008 6.5408e5
+#	Range		0-350
+	-Vm		11.8801 21.2264 -2.5925 -3.6564 -0.03
+#	Extrapol	supcrt92
+#	Ref		SK93
+
+2 CH3COOH + Cu+ = Cu(CH3COO)2- + 2 H+
+	-llnl_gamma	4.0    
+	log_k		-9.2139
+	-delta_H	-19.5476	kJ/mol
+#	deltafH		-219.74		kcal/mol
+	-analytic	-3.2712e2 -5.9087e-2 1.1386e4 1.2017e2 1.7777e2
+#	Range		0-350
+	-Vm		15.0715 29.0205 -5.6592 -3.9786 1.06910
+#	Extrapol	supcrt92
+#	Ref		SK93
+
+3 CH3COOH + Cu+2 = Cu(CH3COO)3- + 3 H+
+	-llnl_gamma	4.0    
+	log_k		-9.3788
+	-delta_H	-53.2205	kJ/mol
+#	deltafH		-345.32		kcal/mol
+	-analytic	3.9475e1 -6.2867e-3 -1.3233e4 -1.0643e1 2.1121e6
+#	Range		0-350
+	-Vm		20.2654 41.7019 -10.6422 -4.5029 1.3408
+#	Extrapol	supcrt92
+#	Ref		SK93
+ 
+Cu+ + CH3COOH = CuCH3COO + H+
+	-llnl_gamma	3.0    
+	log_k		-4.4274
+	-delta_H	-4.19237	kJ/mol
+#	deltafH		-99.97		kcal/mol
+	-analytic	6.3784 -4.5464e-4 -1.9995e3 -2.8359 2.7224e5
+#	Range		0-350
+	-Vm		7.3009 10.0483 1.7946 -3.1943 -0.03
+#	Extrapol	supcrt92
+#	Ref		SK93
+
+Cu+2 + CH3COOH = CuCH3COO+ + H+
+	-llnl_gamma	4.0    
+	log_k		-2.5252
+	-delta_H	-11.3805	kJ/mol
+#	deltafH		-103.12		kcal/mol
+	-analytic	-1.4930e1 5.1278e-4 -3.4874e2 4.3605 2.3504e5
+#	Range		0-350
+	-Vm		4.9722 4.362 4.029 -2.9592 0.56810
+#	Extrapol	supcrt92
+#	Ref		SK93
+
+2 CH3COOH + Eu+3 = Eu(CH3COO)2+ + 2 H+
+	-llnl_gamma	4.0    
+	log_k		-4.6912
+	-delta_H	-28.3257	kJ/mol
+#	deltafH		-383.67		kcal/mol
+	-analytic	-2.7589e1 1.5772e-3 -1.1008e3 7.9899 5.6652e5
+#	Range		0-350
+	-Vm		9.3029 14.9307 -0.1123 -3.3961 0.7384
+#	Extrapol	supcrt92
+#	Ref		SK93
+
+3 CH3COOH + Eu+3 = Eu(CH3COO)3 + 3 H+
+	-llnl_gamma	3.0    
+	log_k		-7.9824
+	-delta_H	-47.3629	kJ/mol
+#	deltafH		-504.32		kcal/mol
+	-analytic	-3.7470e1 1.9276e-3 -1.0318e3 9.7078 7.4558e5
+#	Range		0-350
+	-Vm		16.6413 32.8512 -7.1605 -4.137 -0.03
+#	Extrapol	supcrt92
+#	Ref		SK93
+ 
+Eu+3 + CH3COOH = EuCH3COO+2 + H+
+	-llnl_gamma	4.5    
+	log_k		-1.9571
+	-delta_H	-14.5603	kJ/mol
+#	deltafH		-264.28		kcal/mol
+	-analytic	-1.5090e1 1.0352e-3 -6.4435e2 4.6225 3.1649e5
+#	Range		0-350
+	-Vm		2.75 -1.0666 6.169 -2.7348 1.5269
+#	Extrapol	supcrt92
+#	Ref		SK93
+
+HCO3- + Eu+3 = EuCO3+ + H+
+	-llnl_gamma	4.0    
+	log_k		-2.4057
+	-delta_H	90.7844		kJ/mol
+#	deltafH		-287.9		kcal/mol # OBIGT: -311.27 kcal/mol HSS95
+	-analytic	2.3548e2 5.3819e-2 -6.9908e3 -9.3137e1 -1.0915e2
+#	Range		0-350
+	-Vm		-0.9842 -10.1779 9.7343 -2.3581 1.2465
+#	Extrapol	supcrt92
+#	Ref		HSS95
+
+Eu+2 + Cl- = EuCl+
+	-llnl_gamma	4.0    
+	log_k		0.3819
+	-delta_H	8.50607		kJ/mol
+#	deltafH		-164		kcal/mol
+	-analytic	6.8695e1 3.7619e-2 -1.0809e3 -3.0665e1 -1.6887e1
+#	Range		0-350
+	-Vm		5.1742 4.8499 3.8487 -2.9794 0.2557
+#	Extrapol	supcrt92
+#	Ref		HSS95
+
+Eu+3 + Cl- = EuCl+2
+	-llnl_gamma	4.5    
+	log_k		0.3086
+	-delta_H	13.9453		kJ/mol
+#	deltafH		-181.3		kcal/mol
+	-analytic	7.9275e1 3.7878e-2 -1.7895e3 -3.4041e1 -2.7947e1
+#	Range		0-350
+	-Vm		-0.3777 -8.6968 9.1514 -2.4194 1.4671
+#	Extrapol	supcrt92
+#	Ref		HSS95
+
+2 Cl- + Eu+3 = EuCl2+
+	-llnl_gamma	4.0    
+	log_k		-0.0425
+	-delta_H	18.6857		kJ/mol
+#	deltafH		-220.1		kcal/mol # OBIGT: -204.6 kcal/mol HSS95
+	-analytic	2.1758e2 8.0336e-2 -5.5499e3 -9.0087e1 -8.6665e1
+#	Range		0-350
+	-Vm		9.1152 14.474 0.0641 -3.3773 -0.03
+#	Extrapol	supcrt92
+#	Ref		HSS95
+
+3 Cl- + Eu+3 = EuCl3
+	-llnl_gamma	3.0    
+	log_k		-0.4669
+	-delta_H	11.2926		kJ/mol
+#	deltafH		-261.8		kcal/mol
+	-analytic	4.2075e2 1.2890e-1 -1.1288e4 -1.7043e2 -1.7627e2
+#	Range		0-350
+	-Vm		6.2132 7.3881 2.8493 -3.0843 -0.03
+#	Extrapol	supcrt92
+#	Ref		HSS95
+
+3 Cl- + Eu+2 = EuCl3-
+	-llnl_gamma	4.0    
+	log_k		2.0253
+	-delta_H	-3.76978	kJ/mol
+#	deltafH		-246.8		kcal/mol
+	-analytic	1.1546e1 6.4683e-2 3.7299e3 -1.6672e1 5.8196e1
+#	Range		0-350
+	-Vm		13.946 26.2721 -4.579 -3.865 0.9527
+#	Extrapol	supcrt92
+#	Ref		HSS95
+
+4 Cl- + Eu+3 = EuCl4-
+	-llnl_gamma	4.0    
+	log_k		-0.8913
+	-delta_H	-9.90771	kJ/mol
+#	deltafH		-306.8		kcal/mol
+	-analytic	4.8122e2 1.3081e-1 -1.2950e4 -1.9302e2 -2.0222e2
+#	Range		0-350
+	-Vm		10.9946 19.066 -1.7473 -3.5671 1.787
+#	Extrapol	supcrt92
+#	Ref		HSS95
+
+4 Cl- + Eu+2 = EuCl4-2
+	-llnl_gamma	4.0    
+	log_k		2.8470
+	-delta_H	-19.9493	kJ/mol
+#	deltafH		-290.6		kcal/mol
+	-analytic	-1.2842e2 5.0789e-2 9.8815e3 3.3565e1 1.5423e2
+#	Range		0-350
+	-Vm		19.473 39.7656 -9.8784 -4.4228 2.4755
+#	Extrapol	supcrt92
+#	Ref		HSS95
+
+HPO4-2 + H+ + Eu+3 = EuH2PO4+2
+	-llnl_gamma	4.5    
+	log_k		9.4484
+	-delta_H	-17.0916	kJ/mol
+#	deltafH		-457.6		kcal/mol
+	-analytic	1.0873e2 6.3416e-2 2.7202e2 -4.8113e1 4.2122
+#	Range		0-350
+	-Vm		1.4946 -4.1236 7.3517 -2.6084 1.5372
+#	Extrapol	supcrt92
+#	Ref		HSS95
+
+HCO3- + Eu+3 = EuHCO3+2
+	-llnl_gamma	4.5    
+	log_k		1.6258
+	-delta_H	8.77803		kJ/mol
+#	deltafH		-307.5		kcal/mol
+	-analytic	3.9266e1 3.1608e-2 -9.8731e1 -1.8875e1 -1.5524
+#	Range		0-350
+	-Vm		0.4928 -6.572 8.3198 -2.5072 1.286
+#	Extrapol	supcrt92
+#	Ref		HSS95
+
+NO3- + Eu+3 = EuNO3+2
+	-llnl_gamma	4.5    
+	log_k		0.8745
+	-delta_H	-32.0955	kJ/mol
+#	deltafH		-201.8		kcal/mol
+	-analytic	1.7398e1 2.5467e-2 2.2683e3 -1.2810e1 3.5389e1
+#	Range		0-350
+	-Vm		1.2198 -4.7951 7.6178 -2.5807 1.6556
+#	Extrapol	supcrt92
+#	Ref		HSS95
+
+H2O + Eu+3 = EuO+ + 2 H+
+	-llnl_gamma	4.0    
+	log_k		-16.337
+	-delta_H	110.947		kJ/mol
+#	deltafH		-186.5		kcal/mol # OBIGT: -177.81 kcal/mol HSS95
+	-analytic	1.8876e2 3.0194e-2 -1.3836e4 -6.7770e1 -2.1595e2
+#	Range		0-350
+	-Vm		2.7458 -1.0743 6.1663 -2.7345 0.4322
+#	Extrapol	supcrt92
+#	Ref		HSS95
+
+2 H2O + Eu+3 = EuO2- + 4 H+
+	-llnl_gamma	4.0    
+	log_k		-34.5066
+	-delta_H	281.307		kJ/mol
+#	deltafH		-214.1		kcal/mol # OBIGT: -219.06 kcal/mol HSS95
+	-analytic	7.5244e1 3.7089e-4 -1.3587e4 -2.3859e1 -4.6713e5
+#	Range		0-350
+	-Vm		4.8468 4.0541 4.1548 -2.9465 1.1424
+#	Extrapol	supcrt92
+#	Ref		HSS95
+
+2 H2O + Eu+3 = EuO2H + 3 H+
+	-llnl_gamma	3.0    
+	log_k		-25.4173
+	-delta_H	222.313		kJ/mol
+#	deltafH		-228.2		kcal/mol
+	-analytic	3.6754e2 5.3868e-2 -2.4034e4 -1.3272e2 -3.7514e2
+#	Range		0-350
+	-Vm		4.8064 3.954 4.1968 -2.9424 -0.03
+#	Extrapol	supcrt92
+#	Ref		HSS95
+ 
+H2O + Eu+3 = EuOH+2 + H+
+	-llnl_gamma	4.5    
+	log_k		-7.9075
+	-delta_H	78.0065		kJ/mol
+#	deltafH		-194.373	kcal/mol
+	-analytic	6.7691e1 1.2066e-2 -6.1871e3 -2.3617e1 -9.6563e1
+#	Range		0-350
+	-Vm		2.6569 -1.2969 6.2659 -2.7253 1.1815
+#	Extrapol	supcrt92
+#	Ref		HSS95
+ 
+SO4-2 + Eu+3 = EuSO4+
+	-llnl_gamma	4.0    
+	log_k		3.6430
+	-delta_H	62.3416		kJ/mol
+#	deltafH		-347.2		kcal/mol # OBIGT: -357.2 kcal/mol HSS95
+	-analytic	3.0587e2 8.6208e-2 -9.0387e3 -1.2026e2 -1.4113e2
+#	Range		0-350
+	-Vm		1.4399 -4.2627 7.4184 -2.6027 0.779
+#	Extrapol	supcrt92
+#	Ref		HSS95
+
+2 CH3COOH + Fe+2 = Fe(CH3COO)2 + 2 H+
+	-llnl_gamma	3.0    
+	log_k		-7.0295
+	-delta_H	-20.2924	kJ/mol
+#	deltafH		-259.1		kcal/mol
+	-analytic	-2.9862e1 1.3901e-3 -1.6908e3 8.6283 6.0125e5
+#	Range		0-350
+	-Vm		12.1698 21.937 -2.8791 -3.6858 -0.038
+#	Extrapol	supcrt92
+#	Ref		SSH97, SK93
+ 
+Fe+2 + CH3COOH = FeCH3COO+ + H+
+	-llnl_gamma	4.0    
+	log_k		-3.4671
+	-delta_H	-3.80744	kJ/mol
+#	deltafH		-139.06		kcal/mol
+	-analytic	-1.3781e1 9.6253e-4 -7.5310e2 4.0135 2.3416e5
+#	Range		0-350
+	-Vm		5.2246 4.9785 3.7863 -2.9848 0.57560
+#	Extrapol	supcrt92
+#	Ref		SSH97, SK93
+
+Fe+2 + Cl- = FeCl+
+	-llnl_gamma	4.0    
+	log_k		-0.1605
+	-delta_H	3.02503		kJ/mol
+#	deltafH		-61.26		kcal/mol
+	-analytic	8.2435e1 3.7755e-2 -1.4765e3 -3.5918e1 -2.3064e1
+#	Range		0-350
+	-Vm		2.1468 -2.5367 6.7401 -2.6741 0.7003
+#	Extrapol	supcrt92
+#	Ref		SSH97
+
+Fe+3 + Cl- = FeCl+2
+	-llnl_gamma	4.5    
+	log_k		-0.8108
+	-delta_H	36.6421		kJ/mol
+#	deltafH		-180.018	kJ/mol
+	-analytic	1.6186e2 5.9436e-2 -5.1913e3 -6.5852e1 -8.1053e1
+#	Range		0-350
+	-Vm		-0.7164 -9.5277 9.4878 -2.3851 0.17013 # SSH97
+#	Extrapol	supcrt92, 64cri/cob
+#	Ref		SSH97, WEP+82 differ by 2.7 log K at 0C, 1.2 log K at 300C
+
+2 Cl- + Fe+2 = FeCl2
+	-llnl_gamma	3.0    
+	log_k		-2.4541
+	-delta_H	6.46846		kJ/mol
+#	deltafH		-100.37		kcal/mol
+	-analytic	1.9171e2 7.8070e-2 -4.1048e3 -8.2292e1 -6.4108e1
+#	Range		0-350
+	-Vm		5.5057 5.665 3.5164 -3.0131 -0.038
+#	Extrapol	supcrt92
+#	Ref		SSH97 differ by 7.2 log K at 0C, 3.2 log K at 300C !! flag
+ 
+H2O + Fe+2 = FeOH+ + H+
+	-llnl_gamma	4.0    
+	log_k		-9.5
+	-analytic	1.706e-1 0 -2.883e3
+#	Range		0-350
+	-Vm		-0.2561 -8.4039 9.0457 -2.4315 0.7003
+#	Extrapol	supcrt92
+#	Ref		SSW+97, Marion+03,08 match
+ 
+H2O + Fe+3 = FeOH+2 + H+
+	-llnl_gamma	4.5    
+	log_k		-2.19
+#	deltafH		-0		kcal/mol
+	-analytic	5.300 0 -2.272e3
+#	Range		0-350
+	-Vm		-1.1562 -10.6009 9.9077 -2.3407 1.43820
+#	Extrapol	supcrt92
+#	Ref		SSW+97, Marion+08 match
+ 
+2 CH3COOH + Gd+3 = Gd(CH3COO)2+ + 2 H+
+	-llnl_gamma	4.0    
+	log_k		-4.9625
+	-delta_H	-22.3426	kJ/mol
+#	deltafH		-401.74		kcal/mol
+	-analytic	-4.3124e1 1.2995e-4 -4.3494e2 1.3677e1 5.1224e5
+#	Range		0-350
+	-Vm		9.4165 15.2134 -0.2342 -3.4078 0.6223
+#	Extrapol	supcrt92
+#	Ref		SK93
+
+3 CH3COOH + Gd+3 = Gd(CH3COO)3 + 3 H+
+	-llnl_gamma	3.0    
+	log_k		-8.3489
+	-delta_H	-37.9907	kJ/mol
+#	deltafH		-521.58		kcal/mol
+	-analytic	-8.8296e1 -5.0939e-3 1.2268e3 2.8513e1 6.0745e5
+#	Range		0-350
+	-Vm		16.8116 33.2662 -7.3215 -4.1541 -0.03
+#	Extrapol	supcrt92
+#	Ref		SK93
+  
+Gd+3 + CH3COOH = GdCH3COO+2 + H+
+	-llnl_gamma	4.5    
+	log_k		-2.1037
+	-delta_H	-11.7152	kJ/mol
+#	deltafH		-283.1		kcal/mol
+	-analytic	-1.4118e1 1.6660e-3 -7.5206e2 4.2614 3.1187e5
+#	Range		0-350
+	-Vm		2.8605 -0.7945 6.0567 -2.7461 1.4477
+#	Extrapol	supcrt92
+#	Ref		SK93
+
+HCO3- + Gd+3 = GdCO3+ + H+
+	-llnl_gamma	4.0    
+	log_k		-2.479
+	-delta_H	89.9476		kJ/mol
+#	deltafH		-307.6		kcal/mol # OBIGT: -330.22 kcal/mol HSS95
+	-analytic	2.3628e2 5.4100e-2 -7.0746e3 -9.3413e1 -1.1046e2
+#	Range		0-350
+	-Vm		-0.953 -10.1036 9.7095 -2.3612 1.1729
+#	Extrapol	supcrt92
+#	Ref		HSS95
+
+Gd+3 + Cl- = GdCl+2
+	-llnl_gamma	4.5    
+	log_k		0.3086
+	-delta_H	14.7821		kJ/mol
+#	deltafH		-200.6		kcal/mol
+	-analytic	8.0750e1 3.8524e-2 -1.8591e3 -3.4621e1 -2.9034e1
+#	Range		0-350
+	-Vm		-0.263 -8.417 9.0425 -2.4309 1.4006
+#	Extrapol	supcrt92
+#	Ref		HSS95
+
+2 Cl- + Gd+3 = GdCl2+
+	-llnl_gamma	4.0    
+	log_k		-0.0425
+	-delta_H	21.1961		kJ/mol
+#	deltafH		-239		kcal/mol
+	-analytic	2.1754e2 8.0996e-2 -5.6121e3 -9.0067e1 -8.7635e1
+#	Range		0-350
+	-Vm		2.8492 -0.8272 6.0803 -2.7447 0.6305
+#	Extrapol	supcrt92
+#	Ref		HSS95
+
+3 Cl- + Gd+3 = GdCl3
+	-llnl_gamma	3.0    
+	log_k		-0.4669
+	-delta_H	15.895		kJ/mol
+#	deltafH		-280.2		kcal/mol
+	-analytic	4.1398e2 1.2829e-1 -1.1230e4 -1.6770e2 -1.7535e2
+#	Range		0-350
+	-Vm		6.3836 7.8028 2.6888 -3.1015 -0.03
+#	Extrapol	supcrt92
+#	Ref		HSS95
+
+4 Cl- + Gd+3 = GdCl4-
+	-llnl_gamma	4.0    
+	log_k		-0.8913
+	-delta_H	-1.53971	kJ/mol
+#	deltafH		-324.3		kcal/mol
+	-analytic	4.7684e2 1.3157e-1 -1.3068e4 -1.9118e2 -2.0405e2
+#	Range		0-350
+	-Vm		11.1317 19.3995 -1.8761 -3.5809 1.631
+#	Extrapol	supcrt92
+#	Ref		HSS95
+
+HPO4-2 + H+ + Gd+3 = GdH2PO4+2
+	-llnl_gamma	4.5    
+	log_k		9.4484
+	-delta_H	-14.9996	kJ/mol
+#	deltafH		-476.6		kcal/mol
+	-analytic	1.1058e2 6.4124e-2 1.3451e2 -4.8758e1 2.0660
+#	Range		0-350
+	-Vm		1.6048 -3.8632 7.2686 -2.6192 1.4574
+#	Extrapol	supcrt92
+#	Ref		HSS95
+
+HCO3- + Gd+3 = GdHCO3+2
+	-llnl_gamma	4.5    
+	log_k		1.6991
+	-delta_H	10.0332		kJ/mol
+#	deltafH		-326.7		kcal/mol
+	-analytic	4.1973e1 3.2521e-2 -2.3475e2 -1.9864e1 -3.6757
+#	Range		0-350
+	-Vm		0.6026 -6.3043 8.2153 -2.5183 1.2048
+#	Extrapol	supcrt92
+#	Ref		HSS95
+ 
+NO3- + Gd+3 = GdNO3+2
+	-llnl_gamma	4.5    
+	log_k		0.4347
+	-delta_H	-25.8195	kJ/mol
+#	deltafH		-219.8		kcal/mol
+	-analytic	2.0253e1 2.6372e-2 1.8785e3 -1.3723e1 2.9306e1
+#	Range		0-350
+	-Vm		1.3205 -4.5535 7.5323 -2.5907 1.5475
+#	Extrapol	supcrt92
+#	Ref		HSS95
+
+H2O + Gd+3 = GdO+ + 2 H+
+	-llnl_gamma	4.0    
+	log_k		-16.337
+	-delta_H	113.039		kJ/mol
+#	deltafH		-205.5		kcal/mol # OBIGT: -196.63 kcal/mol HSS95
+	-analytic	2.0599e2 3.2521e-2 -1.4547e4 -7.4048e1 -2.2705e2
+#	Range		0-350
+	-Vm		2.8425 -0.8409 6.0801 -2.7441 0.3539
+#	Extrapol	supcrt92
+#	Ref		HSS95
+
+2 H2O + Gd+3 = GdO2- + 4 H+
+	-llnl_gamma	4.0    
+	log_k		-34.4333
+	-delta_H	283.817		kJ/mol
+#	deltafH		-233		kcal/mol # OBIGT: -237.73 kcal/mol HSS95
+	-analytic	1.2067e2 6.6276e-3 -1.5531e4 -4.0448e1 -4.3587e5
+#	Range		0-350
+	-Vm		5.0344 4.5111 3.9769 -2.9654 1.0495 -1
+#	Extrapol	supcrt92
+#	Ref		HSS95
+
+2 H2O + Gd+3 = GdO2H + 3 H+
+	-llnl_gamma	3.0    
+	log_k		-25.2707
+	-delta_H	224.405		kJ/mol
+#	deltafH		-247.2		kcal/mol
+	-analytic	3.6324e2 4.7938e-2 -2.4275e4 -1.2988e2 -3.7889e2
+#	Range		0-350
+	-Vm		5.0117 4.4582 3.9917 -2.9632 -0.03
+#	Extrapol	supcrt92
+#	Ref		HSS95
+
+H2O + Gd+3 = GdOH+2 + H+
+	-llnl_gamma	4.5    
+	log_k		-7.9075
+	-delta_H	79.9855		kJ/mol
+#	deltafH		-213.4		kcal/mol # OBIGT: 212.9 kcal/mol HSS95
+	-analytic	8.3265e1 1.4153e-2 -6.8229e3 -2.9301e1 -1.0649e2
+#	Range		0-350
+	-Vm		2.7389 -1.0936 6.1786 -2.7337 1.1
+#	Extrapol	supcrt92
+#	Ref		HSS95
+ 
+SO4-2 + Gd+3 = GdSO4+
+	-llnl_gamma	4.0    
+	log_k		-3.687
+	-delta_H	20.0832		kJ/mol
+#	deltafH		-376.8		kcal/mol
+	-analytic	3.0783e2 8.6798e-2 -1.1246e4 -1.2109e2 -1.7557e2
+	#analytic	3.18e2 7.5e-2 -1.12e4 -1.21e2 -1.76e2
+#	Range		0-350
+	-Vm		1.4776 -4.1705 7.3822 -2.6065 0.7287
+#	Extrapol	supcrt92
+#	Ref		HSS95 differ by 7 log K at 0C, 3.7 log K at 300C !! flag
+ 
+2 HPO4-2 + 2 H+ = H2P2O7-2 + H2O
+	-llnl_gamma	4.0    
+	log_k		12.0709
+	-delta_H	19.7192		kJ/mol
+#	deltafH		-544.6		kcal/mol
+	-analytic	1.4825e2 6.7021e-2 -2.8329e3 -5.9251e1 -4.4248e1
+#	Range		0-350
+	-Vm		9.0963 14.4299 0.076 -3.3754 2.62180
+#	Extrapol	supcrt92
+#	Ref		SSW+97, SH88
+ 
+HPO4-2 + H+ = H2PO4-
+	-llnl_gamma	4.0    
+	log_k		7.2054
+	-delta_H	-4.20492	kJ/mol
+#	deltafH		-309.82		kcal/mol
+	-analytic	8.2149e1 3.4077e-2 -1.0431e3 -3.2970e1 -1.6301e1
+#	Range		0-350
+	-Vm		6.4875 8.0594 2.5823 -3.1122 1.3003
+#	Extrapol	supcrt92
+#	Ref		SH88
+
+HS- + H+ = H2S
+	-llnl_gamma	3.0    
+	log_k		6.9877
+	-delta_H	-21.5518	kJ/mol
+#	deltafH		-9.001		kcal/mol
+	-analytic	3.9283e1 2.8727e-2  1.3477e3 -1.8331e1  2.1018e1
+#	Range		0-350
+	-Vm		7.81 2.96 -0.46 # phreeqc.dat
+#	Extrapol	supcrt92	
+#	Ref		SSW01, SHS89
+
+3 H+ + 2 HPO4-2 = H3P2O7- + H2O
+	-llnl_gamma	4.0    
+	log_k		14.4165
+	-delta_H	21.8112		kJ/mol
+#	deltafH		-544.1		kcal/mol
+	-analytic	2.3157e2 1.0161e-1 -4.3723e3 -9.4050e1 -6.8295e1
+#	Range		0-350
+	-Vm		9.1292 14.5122 0.0398 -3.3788 0.8568
+#	Extrapol	supcrt92
+#	Ref		SSW+97, SH88
+
+2 H+ + HPO4-2 = H3PO4
+	-llnl_gamma	3.0    
+	log_k		9.3751
+	-delta_H	3.74468		kJ/mol
+#	deltafH		-307.92		kcal/mol
+	-analytic	1.8380e2 6.7320e-2 -3.7792e3 -7.3463e1 -5.9025e1
+#	Range		0-350
+	-Vm		8.2727 12.4182 0.8691 -3.2924 -0.22
+#	Extrapol	supcrt92
+#	Ref		SHS89
+ 
+4 H+ + 2 HPO4-2 = H4P2O7 + H2O
+	-llnl_gamma	3.0    
+	log_k		15.9263
+	-delta_H	29.7226		kJ/mol
+#	deltafH		-2268.6		kJ/mol
+	-analytic	6.9026e2 2.4309e-1 -1.6165e4 -2.7989e2 -2.7475e2
+#	Range		0-350
+	-Vm		9.2975 14.9199 -0.113 -3.3957 -0.62920
+#	Extrapol	supcrt92, 69hel
+#	Ref		SSW+97, WEP+82
+ 
+2 H2O + Al+3 = HAlO2 + 3 H+
+	-llnl_gamma	3.0    
+	log_k		-16.4329
+	-delta_H	144.704		kJ/mol
+#	deltafH		-230.73		kcal/mol
+	-analytic	4.2012e1 1.9980e-2 -7.7847e3 -1.5470e1 -1.2149e2
+#	Range		0-350
+	-Vm		3.5338 0.8485 5.4132 -2.8140 -0.03
+#	Extrapol	supcrt92
+#	Ref		SSW+97, 95pok/hel
+ 
+H+ + CN- = HCN
+	-llnl_gamma	3.0    
+	log_k		9.2359
+	-delta_H	-43.5136	kJ/mol
+#	deltafH		25.6		kcal/mol
+	-analytic	1.0536e1 2.3105e-2 3.3038e3 -7.7786 5.1550e1
+#	Range		0-350
+	-Vm		8.0083 11.7705 1.1286 -3.2655 -0.1113
+#	Extrapol	supcrt92
+#	Ref		SM93
+
+H+ + Cl- = HCl
+	-llnl_gamma	3.0    
+	log_k		-0.67
+#	deltafH		-0		kcal/mol
+	-analytic	4.1893e2 1.1103e-1 -1.1784e4 -1.6697e2 -1.8400e2
+#	Range		0-350
+	-Vm		1.2547 -4.7177 7.6043 -2.5840 -0.7
+#	Extrapol	supcrt92, ?
+#	Ref		MS97, 87rua/sew match
+ 
+H+ + CrO4-2 = HCrO4-
+	-llnl_gamma	4.0    
+	log_k		6.4944
+	-delta_H	2.9288		kJ/mol
+#	deltafH		-209.9		kcal/mol
+	-analytic	4.4944e1 3.2740e-2 1.8400e2 -1.9722e1 2.8578
+#	Range		0-350
+	-Vm		8.2211 12.2925 0.9174 -3.2871 0.923
+#	Extrapol	supcrt92
+#	Ref		SSW+97, SH88
+
+NO2- + H+ = HNO2
+	-llnl_gamma	3.0    
+	log_k		3.2206
+	-delta_H	-14.782		kJ/mol
+#	deltafH		-119.382	kJ/mol
+	-analytic	1.9653 -1.1603e-4 0 0 1.1569e5
+#	Range		0-350
+	-Vm		5.9151 6.659 3.1378 -3.0542 -0.1507
+#	Extrapol	supcrt92, 69hel
+#	Ref		SSW+97, WEP+82 match
+
+NO3- + H+ = HNO3
+	-llnl_gamma	3.0    
+	log_k		-1.3025
+	-delta_H	16.8155		kJ/mol
+#	deltafH		-45.41		kcal/mol
+	-analytic	9.9744e1 3.4866e-2 -3.0975e3 -4.0830e1 -4.8363e1
+#	Range		0-350
+	-Vm		7.1623 9.7063 1.9367 -3.1802 -0.3066
+#	Extrapol	supcrt92
+#	Ref		SSW+97, SHS89
+
+2 HPO4-2 + H+ = HP2O7-3 + H2O
+	-llnl_gamma	4.0    
+	log_k		5.4498
+	-delta_H	23.3326		kJ/mol
+#	deltafH		-2274.99	kJ/mol
+	-analytic	3.9159e2 1.5438e-1 -8.7071e3 -1.6283e2 -1.3598e2
+#	Range		0-350
+	-Vm		8.3302 12.5558 0.8208 -3.2980 4.647
+#	Extrapol	supcrt92, 64cri/cob
+#	Ref		SSW+97, WEP+82 differ by 0 log K at 0C, 4.7 log K at 300C
+ 
+SO3-2 + H+ = HSO3-
+	-llnl_gamma	4.0    
+	log_k		7.2054
+	-delta_H	9.33032		kJ/mol
+#	deltafH		-149.67		kcal/mol
+	-analytic	5.5899e1 3.3623e-2 -5.0120e2 -2.3040e1 -7.8373
+#	Range		0-350
+	-Vm		6.7014 8.5816 2.3771 -0.31338 1.1233
+#	Extrapol	supcrt92
+#	Ref		SH88
+
+SO4-2 + H+ = HSO4-
+	-llnl_gamma	4.0    
+	log_k		1.9791
+	-delta_H	20.5016		kJ/mol
+#	deltafH		-212.5		kcal/mol
+	-analytic	4.9619e1 3.0368e-2 -1.1558e3 -2.1335e1 -1.8051e1
+#	Range		0-350
+	-Vm		8.2 9.2590  2.1108  -3.1618 1.1748  0 -0.3 15 0 1 # APP14
+#	Extrapol	supcrt92
+#	Ref		SH88
+
+SiO2 + H2O = HSiO3- + H+
+	-llnl_gamma	4.0    
+	log_k		-9.9525
+	-delta_H	25.991		kJ/mol
+#	deltafH		-271.88		kcal/mol
+	-analytic	6.4211e1 -2.4872e-2 -1.2707e4 -1.4681e1 1.0853e6
+#	Range		0-350
+	-Vm		2.9735 -0.5158 5.9467 -2.7575 1.5511
+#	Extrapol	supcrt92
+#	Ref		SSH97
+ 
+2 CH3COOH + K+ = K(CH3COO)2- + 2 H+
+	-llnl_gamma	4.0    
+	log_k		-10.2914
+	-delta_H	-1.79912	kJ/mol
+#	deltafH		-292.9		kcal/mol
+	-analytic	-2.3036e2 -4.6369e-2 7.0305e3 8.4997e1 1.0977e2
+#	Range		0-350
+	-Vm		17.8481 35.7984 -8.3193 -4.2588 0.7097
+#	Extrapol	supcrt92
+#	Ref		SK93
+
+K+ + CH3COOH = KCH3COO + H+
+	-llnl_gamma	3.0    
+	log_k		-5.0211
+	-delta_H	4.8116		kJ/mol
+#	deltafH		-175.22		kcal/mol
+	-analytic	-2.6676e-1 -3.2675e-3 -1.7143e3 -7.1907e-3 1.7726e5
+#	Range		0-350
+	-Vm		17.8481 35.7984 -8.3193 -4.2588 0.7097
+#	Extrapol	supcrt92
+#	Ref		SK93
+
+K+ + Cl- = KCl
+	-llnl_gamma	3.0    
+	log_k		-1.4946
+	-delta_H	14.1963		kJ/mol
+#	deltafH		-96.81		kcal/mol
+	-analytic	1.3650e2 3.8405e-2 -4.4014e3 -5.4421e1 -6.8721e1
+#	Range		0-350
+	-Vm		6.9932 9.297 2.0889 -3.1633 -0.038
+#	Extrapol	supcrt92
+#	Ref		SSH97 
+ 
+SO4-2 + K+ + H+ = KHSO4
+	-llnl_gamma	3.0    
+	log_k		0.8136
+	-delta_H	29.8319		kJ/mol
+#	deltafH		-270.54		kcal/mol
+	-analytic	1.2620e2 5.7349e-2 -3.3670e3 -5.3003e1 -5.2576e1
+#	Range		0-350
+	-Vm		9.1226 14.4964 0.0453 -3.3782 -0.001
+#	Extrapol	supcrt92
+#	Ref		SSH97
+
+SO4-2 + K+ = KSO4-
+	-llnl_gamma	4.0    
+	log_k		0.8796
+	-delta_H	2.88696		kJ/mol
+#	deltafH		-276.98		kcal/mol
+	-analytic	9.9073e1 3.7817e-2 -2.1628e3 -4.1297e1 -3.3779e1
+#	Range		0-350
+	-Vm		6.8 7.06 3.0 -2.07 1.1 0 0 0 0 1 # APP14
+#	Extrapol	supcrt92
+#	Ref		SSH97
+
+2 CH3COOH + Li+ = Li(CH3COO)2- + 2 H+
+	-llnl_gamma	4.0    
+	log_k		-9.2674
+	-delta_H	-24.7609	kJ/mol
+#	deltafH		-304.67		kcal/mol
+	-analytic	-3.3702e2 -6.0849e-2 1.1952e4 1.2359e2 1.8659e2
+#	Range		0-350
+	-Vm		16.3412 32.1211 -6.8785 -4.1068 1.2422
+#	Extrapol	supcrt92
+#	Ref		SK93
+
+Li+ + CH3COOH = LiCH3COO + H+
+	-llnl_gamma	3.0    
+	log_k		-4.4589
+	-delta_H	-6.64419	kJ/mol
+#	deltafH		-184.24		kcal/mol
+	-analytic	-3.8391 -7.3938e-4 -1.0829e3 3.4134e-1 2.1318e5
+#	Range		0-350
+	-Vm		8.388 12.6976 0.7639 -3.3038 -0.03
+#	Extrapol	supcrt92
+#	Ref		SK93
+
+Li+ + Cl- = LiCl
+	-llnl_gamma	3.0    
+	log_k		-1.5115
+	-delta_H	3.36812		kJ/mol
+#	deltafH		-105.68		kcal/mol
+	-analytic	1.2484e2 4.1941e-2 -3.2439e3 -5.1708e1 -5.0655e1
+#	Range		0-350
+	-Vm		5.5837 5.8554 3.4416 -3.021 -0.038
+#	Extrapol	supcrt92
+#	Ref		SSH97
+
+2 CH3COOH + Mg+2 = Mg(CH3COO)2 + 2 H+
+	-llnl_gamma	3.0    
+	log_k		-7.473
+	-delta_H	-23.8195	kJ/mol
+#	deltafH		-349.26		kcal/mol
+	-analytic	-4.3954e1 -3.1842e-4 -1.2033e3 1.3556e1 6.3058e5
+#	Range		0-350
+	-Vm		12.3982 22.4898 -3.0853 -3.7086 -0.03
+#	Extrapol	supcrt92
+#	Ref		SK93
+ 
+Mg+2 + CH3COOH = MgCH3COO+ + H+
+	-llnl_gamma	4.0    
+	log_k		-3.4781
+	-delta_H	-8.42239	kJ/mol
+#	deltafH		-229.48		kcal/mol
+	-analytic	-2.3548e1 -1.6071e-3 -4.2228e2 7.7009 2.5981e5
+#	Range		0-350
+	-Vm		5.4981 5.6424 3.5341 -3.0122 0.7483
+#	Extrapol	supcrt92
+#	Ref		SK93
+
+Mg+2 + HCO3- = MgCO3 + H+
+	-llnl_gamma	3.0    
+	log_k		-7.3499
+	-delta_H	23.8279		kJ/mol
+#	deltafH		-270.57		kcal/mol
+	-analytic	2.3465e2 5.5538e-2 -8.3947e3 -9.3104e1 -1.3106e2
+#	Range		0-350
+	-Vm		-0.7355 -9.5745 9.5062 -2.3831 -0.038
+#	Extrapol	supcrt92
+#	Ref		SSH97
+
+Mg+2 + Cl- = MgCl+
+	-llnl_gamma	4.0    
+	log_k		-0.1349
+	-delta_H	-0.58576	kJ/mol
+#	deltafH		-151.44		kcal/mol
+	-analytic	4.3363e1 3.2858e-2 1.1878e2 -2.1688e1 1.8403
+#	Range		0-350
+	-Vm		2.223 -2.3505 6.6669 -2.6818 0.84490
+#	Extrapol	supcrt92
+#	Ref		SSH97
+
+SO4-2 + Mg+2 = MgSO4
+	-llnl_gamma	3.0    
+	log_k		2.4117
+	-delta_H	19.6051		kJ/mol
+#	deltafH		-1355.96	kJ/mol
+	-analytic	1.7994e2 6.4715e-2 -4.7314e3 -7.3123e1 -8.0408e1
+#	Range		0-350
+	-Vm		2.4 -0.97 6.1 -2.74 # APP14
+#	Extrapol	supcrt92, 69hel
+#	Ref		MS97, 82mar/smi match
+
+2 CH3COOH + Mn+2 = Mn(CH3COO)2 + 2 H+
+	-llnl_gamma	3.0    
+	log_k		-7.4547
+	-delta_H	-11.4893	kJ/mol
+#	deltafH		-287.67		kcal/mol
+	-analytic	-9.0558e-1 5.9656e-3 -4.3531e3 -1.1063 8.0323e5
+#	Range		0-350
+	-Vm		13.1542 24.3405 -3.8236 -3.7851 -0.03
+#	Extrapol	supcrt92
+#	Ref		SK93
+
+3 CH3COOH + Mn+2 = Mn(CH3COO)3- + 3 H+
+	-llnl_gamma	4.0    
+	log_k		-11.8747
+	-delta_H	-30.3591	kJ/mol
+#	deltafH		-408.28		kcal/mol
+	-analytic	-3.8531 -9.9140e-3 -1.2065e4 5.1424 2.0175e6
+#	Range		0-350
+	-Vm		21.6217 45.0124 -11.9409 -4.6397 1.15360
+#	Extrapol	supcrt92
+#	Ref		SK93
+
+Mn+2 + CH3COOH = MnCH3COO+ + H+
+	-llnl_gamma	4.0    
+	log_k		-3.5404
+	-delta_H	-3.07942	kJ/mol
+#	deltafH		-169.56		kcal/mol
+	-analytic	-1.4061e1 1.8149e-3 -8.6438e2 4.0354 2.5831e5
+#	Range		0-350
+	-Vm		6.0776 7.057 2.9786 -3.0706 0.4555
+#	Extrapol	supcrt92
+#	Ref		SK93
+ 
+Mn+2 + Cl- = MnCl+
+	-llnl_gamma	4.0    
+	log_k		0.3013
+	-delta_H	18.3134		kJ/mol
+#	deltafH		-88.28		kcal/mol
+	-analytic	8.7072e1 4.0361e-2 -2.1786e3 -3.6966e1 -3.4022e1
+#	Range		0-350
+	-Vm		7.25 -1.08 -25.8 -2.73 3.99 5 0 0 0 1 # APP14
+#	Extrapol	supcrt92
+#	Ref		SSH97
+
+1.5 H2O + 1.25 O2 + Mn+2 = MnO4- + 3 H+
+	-llnl_gamma	3.5    
+	log_k		-20.2963
+	-delta_H	123.112		kJ/mol
+#	deltafH		-129.4		kcal/mol
+	-analytic	1.8544e1 -1.7618e-2 -6.7332e3 -3.3193 -2.4924e5
+#	Range		0-350
+	-Vm		7.8248 11.3277 1.2912 -3.2472 0.9248
+#	Extrapol	supcrt92
+#	Ref		SSW+97, SH88
+
+SO4-2 + Mn+2 = MnSO4
+	-llnl_gamma	3.0    
+	log_k		2.3529
+	-delta_H	14.1168		kJ/mol
+#	deltafH		-266.75		kcal/mol
+	-analytic	2.9448e2 8.5294e-2 -8.1366e3 -1.1729e2 -1.2705e2
+#	Range		0-350
+	-Vm		-1.31 -1.83 62.3 -2.7 # APP14
+#	Extrapol	supcrt92
+#	Ref		SSH97
+ 
+2 CH3COOH + NH3 = NH4(CH3COO)2- + H+
+	-llnl_gamma	4.0    
+	log_k		-0.1928
+	-delta_H	-56.735		kJ/mol
+#	deltafH		-265.2		kcal/mol
+	-analytic	3.7137e1 -1.2242e-2 -8.4764e3 -8.4308 1.3883e6
+#	Range		0-350
+	-Vm		19.3685 39.509 -9.7736 -4.4122 0.6495
+#	Extrapol	supcrt92
+#	Ref		SK93
+
+NH3 + H+ = NH4+
+	-llnl_gamma	2.5    
+	log_k		9.2410
+	-delta_H	-51.9234	kJ/mol
+#	deltafH		-31.85		kcal/mol
+	-analytic	-1.4527e1 -5.0518e-3 3.0447e3 6.0865 4.7515e1
+#	Range		0-350
+	-Vm		3.8763 2.3448 8.5605 -2.8759 0.1502
+#	Extrapol	supcrt92
+#	Ref		SH88
+
+NH3 + CH3COOH = NH4CH3COO
+	-llnl_gamma	3.0    
+	log_k		4.6964
+	-delta_H	-48.911		kJ/mol
+#	deltafH		-147.23		kcal/mol
+	-analytic	1.4104e1 -4.3664e-3 -1.0746e3 -3.6999 4.1428e5
+#	Range		0-350
+	-Vm		11.2849 19.7719 -2.0187 -3.5963 -0.03
+#	Extrapol	supcrt92
+#	Ref		SK93
+ 
+2 CH3COOH + Na+ = Na(CH3COO)2- + 2 H+
+	-llnl_gamma	4.0    
+	log_k		-9.9989
+	-delta_H	-11.5771	kJ/mol
+#	deltafH		-292.4		kcal/mol
+	-analytic	-2.9232e2 -5.5708e-2 9.6601e3 1.0772e2 1.5082e2
+#	Range		0-350
+	-Vm		16.2062 31.7884 -6.7416 -4.0930 0.9633
+#	Extrapol	supcrt92
+#	Ref		SK93
+
+Na+ + CH3COOH = NaCH3COO + H+
+	-llnl_gamma	3.0    
+	log_k		-4.8606
+	-delta_H	-0.029288	kJ/mol
+#	deltafH		-173.54		kcal/mol
+	-analytic	6.4833 -1.8739e-3 -2.0902e3 -2.6121 2.3990e5
+#	Range		0-350
+	-Vm		8.3514 12.6125 0.7884 -3.3003 -0.03
+#	Extrapol	supcrt92
+#	Ref		SK93
+
+Na+ + Cl- = NaCl
+	-llnl_gamma	3.0    
+	log_k		-0.777
+	-delta_H	5.21326		kJ/mol
+#	deltafH		-96.12		kcal/mol
+	-analytic	1.1398e2 3.6386e-2 -3.0847e3 -4.6571e1 -4.8167e1
+#	Range		0-350
+	-Vm		5.0364 4.5189 3.9669 -2.9658 -0.038
+#	Extrapol	supcrt92
+#	Ref		SSH97
+
+Na+ + HCO3- = NaHCO3
+	-llnl_gamma	3.0    
+	log_k		0.1541
+	-delta_H	-13.7741	kJ/mol
+#	deltafH		-944.007	kJ/mol
+	-analytic	-9.0668e1 -2.9866e-2 2.7947e3 3.6515e1 4.7489e1
+#	Range		0-200
+	-Vm		0.431 # APP14
+#	Extrapol	69hel
+#	Ref		WEP+82
+
+SiO2 + Na+ + H2O = NaHSiO3 + H+
+	-llnl_gamma	3.0    
+	log_k		-8.304
+	-delta_H	11.6524		kJ/mol
+#	deltafH		-332.74		kcal/mol
+	-analytic	3.6045e1 -9.0411e-3 -6.6605e3 -1.0447e1 5.8415e5
+#	Range		0-350
+	-Vm		3.4928 0.75 5.4483 -2.8100 -0.038
+#	Extrapol	supcrt92
+#	Ref		SSH97
+
+Na+ + H2O = NaOH + H+
+	-llnl_gamma	3.0    
+	log_k		-14.7948
+	-delta_H	53.6514		kJ/mol
+#	deltafH		-112.927	kcal/mol
+	-analytic	8.7326e1 2.3555e-2 -5.4770e3 -3.6678e1 -8.5489e1
+#	Range		0-350
+	-Vm		2.2338 -2.3287 6.6683 -2.6826 -0.03
+#	Extrapol	supcrt92
+#	Ref		SSW+97, 95pok/hel match
+
+2 CH3COOH + Ni+2 = Ni(CH3COO)2 + 2 H+
+	-llnl_gamma	3.0    
+	log_k		-7.1908
+	-delta_H	-25.8571	kJ/mol
+#	deltafH		-251.28		kcal/mol
+	-analytic	-2.9660e1 1.0643e-3 -1.0060e3 7.9358 5.2562e5
+#	Range		0-350
+	-Vm		11.1327 19.4031 -1.8801 -3.5810 -0.03
+#	Extrapol	supcrt92
+#	Ref		SK93
+
+3 CH3COOH + Ni+2 = Ni(CH3COO)3- + 3 H+
+	-llnl_gamma	4.0    
+	log_k		-11.3543
+	-delta_H	-53.6807	kJ/mol
+#	deltafH		-374.03		kcal/mol
+	-analytic	5.0850e1 -8.2435e-3 -1.3049e4 -1.5410e1 1.9704e6
+#	Range		0-350
+	-Vm		19.5212 39.8827 -9.9226 -4.4277 0.1603
+#	Extrapol	supcrt92
+#	Ref		SK93
+
+Ni+2 + CH3COOH = NiCH3COO+ + H+
+	-llnl_gamma	4.0    
+	log_k		-3.3278
+	-delta_H	-10.2508	kJ/mol
+#	deltafH		-131.45		kcal/mol
+	-analytic	-3.3110 1.6895e-3 -1.0556e3 2.7168e-2 2.6350e5
+#	Range		0-350
+	-Vm		4.3556 2.8512 4.6343 -2.8968 0.7287
+#	Extrapol	supcrt92
+#	Ref		SK93
+
+Ni+2 + Cl- = NiCl+
+	-llnl_gamma	4.0    
+	log_k		-0.9962
+	-delta_H	5.99567		kJ/mol
+#	deltafH		-51.4		kcal/mol
+	-analytic	9.5370e1 3.8521e-2 -2.1746e3 -4.0629e1 -3.3961e1
+#	Range		0-350
+	-Vm		1.1319 -5.0147 7.714 -2.5716 0.8111
+#	Extrapol	supcrt92
+#	Ref		SSH97
+
+H2O = OH- + H+
+	-llnl_gamma	3.5    
+	log_k		-13.9951
+	-delta_H	55.8146		kJ/mol
+#	deltafH		-54.977		kcal/mol
+	-analytic	-6.7506e1 -3.0619e-2 -1.9901e3 2.8004e1 -3.1033e1
+#	Range		0-350
+	-Vm		-9.66 28.5 80.0 -22.9 1.89 0 1.09 0 0 1 # APP14
+#	Extrapol	supcrt92
+#	Ref		SH88
+
+2 HPO4-2 = P2O7-4 + H2O
+	-llnl_gamma	4.0    
+	log_k		-3.7463
+	-delta_H	27.2256		kJ/mol
+#	deltafH		-2271.1		kJ/mol
+	-analytic	4.0885e2 1.3243e-1 -1.1373e4 -1.6727e2 -1.7758e2
+#	Range		0-350
+	-Vm		7.0687 9.4773 2.0273 -3.1707 6.9069
+#	Extrapol	supcrt92, 64cri/cob
+#	Ref		SSW+97, WEP+82 differ by 0.1 log K at 0C, 7 log K at 350C !! flag
+ 
+HPO4-2 = PO4-3 + H+
+	-llnl_gamma	4.0    
+	log_k		-12.3218
+	-delta_H	14.7068		kJ/mol
+#	deltafH		-305.3		kcal/mol
+	-analytic	-7.6170e1 -3.3574e-2 1.3405e2 2.9658e1 2.1140
+#	Range		0-350
+	-Vm		-0.5258 -9.0576 9.2927 -2.4045 5.61140
+#	Extrapol	supcrt92
+#	Ref		SSW+97, SH88
+ 
+2 H+ + 2 SO3-2 = S2O5-2 + H2O
+	-llnl_gamma	4.0    
+	log_k		9.5934
+#	deltafH		-0		kcal/mol
+	-analytic	0.12262e3 0.62883e-1 -0.18005e4 -0.50798e2 -0.28132e2
+#	Range		0-350
+	-Vm		7.3618 10.1945 1.7414 -3.2003 2.8343 # SSW+97
+#	Extrapol	supcrt92
+#	Ref		SSW+97, SH88
+
+2 H+ + SO3-2 = SO2 + H2O
+	-llnl_gamma	3.0    
+	log_k		9.0656
+	-delta_H	26.7316		kJ/mol
+#	deltafH		-77.194		kcal/mol
+	-analytic	9.4048e1 6.2127e-2 -1.1072e3 -4.0310e1 -1.7305e1
+#	Range		0-350
+	-Vm		6.9502 9.189 2.1383 -3.1589 -0.0559
+#	Extrapol	supcrt92
+#	Ref		SHS89
+
+2 CH3COOH + Sc+3 = Sc(CH3COO)2+ + 2 H+
+	-llnl_gamma	4.0    
+	log_k		-3.7237
+	-delta_H	-43.1789	kJ/mol
+#	deltafH		-389.32		kcal/mol
+	-analytic	-4.1862e1 -3.9443e-5 2.1444e2 1.2616e1 5.5442e5
+#	Range		0-350
+	-Vm		9.2794 14.8737 -0.0899 -3.3938 0.9706
+#	Extrapol	supcrt92
+#	Ref		SK93
+
+3 CH3COOH + Sc+3 = Sc(CH3COO)3 + 3 H+
+	-llnl_gamma	3.0    
+	log_k		-6.6777
+	-delta_H	-70.0402	kJ/mol
+#	deltafH		-511.84		kcal/mol
+	-analytic	-5.2525e1 1.6181e-3 7.5022e2 1.3988e1 7.3540e5
+#	Range		0-350
+	-Vm		16.5277 32.5748 -7.0539 -4.1255 -0.03
+#	Extrapol	supcrt92
+#	Ref		SK93
+
+Sc+3 + CH3COOH = ScCH3COO+2 + H+
+	-llnl_gamma	4.5    
+	log_k		-1.4294
+	-delta_H	-21.7568	kJ/mol
+#	deltafH		-268.1		kcal/mol
+	-analytic	-2.3400e1 1.3144e-4 1.1125e2 7.3527 3.0025e5
+#	Range		0-350
+	-Vm		2.7175 -1.1437 6.1937 -2.7316 1.7013
+#	Extrapol	supcrt92
+#	Ref		SK93
+
+2 CH3COOH + Sm+3 = Sm(CH3COO)2+ + 2 H+
+	-llnl_gamma	4.0    
+	log_k		-4.7132
+	-delta_H	-25.5224	kJ/mol
+#	deltafH		-403.5		kcal/mol
+	-analytic	-1.4192e1 2.1732e-3 -1.0267e3 2.9516 4.4389e5
+#	Range		0-350
+	-Vm		9.159 14.5839 0.0138 -3.3818 0.6644
+#	Extrapol	supcrt92
+#	Ref		SK93
+
+3 CH3COOH + Sm+3 = Sm(CH3COO)3 + 3 H+
+	-llnl_gamma	3.0    
+	log_k		-7.8798
+	-delta_H	-43.5554	kJ/mol
+#	deltafH		-523.91		kcal/mol
+	-analytic	-2.0765e1 1.1047e-3 -5.1181e2 3.4797 5.0618e5
+#	Range		0-350
+	-Vm		16.5088 32.5307 -7.0412 -4.1237 -0.03
+#	Extrapol	supcrt92
+#	Ref		SK93
+ 
+Sm+3 + CH3COOH = SmCH3COO+2 + H+
+	-llnl_gamma	4.5    
+	log_k		-1.9205
+	-delta_H	-13.598		kJ/mol
+#	deltafH		-284.55		kcal/mol
+	-analytic	-1.1734e1 1.0889e-3 -5.1061e2 3.3317 2.6395e5
+#	Range		0-350
+	-Vm		2.6264 -1.3667 6.2827 -2.7224 1.4769
+#	Extrapol	supcrt92
+#	Ref		SK93
+
+Sm+3 + HCO3- = SmCO3+ + H+
+	-llnl_gamma	4.0    
+	log_k		-2.479
+	-delta_H	89.1108		kJ/mol
+#	deltafH		-308.8		kcal/mol # OBIGT: -331.34 kcal/mol HSS95
+	-analytic	2.3486e2 5.3703e-2 -7.0193e3 -9.2863e1 -1.0960e2
+#	Range		0-350
+	-Vm		-1.0455 -10.3293 9.798 -2.3519 1.1907
+#	Extrapol	supcrt92
+#	Ref		HSS95
+
+Sm+3 + Cl- = SmCl+2
+	-llnl_gamma	4.5    
+	log_k		0.3086
+	-delta_H	14.3637		kJ/mol
+#	deltafH		-201.7		kcal/mol
+	-analytic	9.4972e1 3.9428e-2 -2.4198e3 -3.9718e1 -3.7787e1
+#	Range		0-350
+	-Vm		-0.5006 -8.9988 9.2743 -2.4069 1.4192
+#	Extrapol	supcrt92
+#	Ref		HSS95
+
+2 Cl- + Sm+3 = SmCl2+
+	-llnl_gamma	4.0    
+	log_k		-0.0425
+	-delta_H	19.9409		kJ/mol
+#	deltafH		-240.3		kcal/mol
+	-analytic	2.5872e2 8.4154e-2 -7.2061e3 -1.0493e2 -1.1252e2
+#	Range		0-350
+	-Vm		2.5888 -1.4617 6.3276 -2.7185 0.6644
+#	Extrapol	supcrt92
+#	Ref		HSS95
+
+3 Cl- + Sm+3 = SmCl3
+	-llnl_gamma	3.0    
+	log_k		-0.3936
+	-delta_H	13.803		kJ/mol
+#	deltafH		-281.7		kcal/mol
+	-analytic	4.9535e2 1.3520e-1 -1.4325e4 -1.9720e2 -2.2367e2
+#	Range		0-350
+	-Vm		6.0808 7.0673 2.9692 -3.0711 -0.03
+#	Extrapol	supcrt92
+#	Ref		HSS95
+
+4 Cl- + Sm+3 = SmCl4-
+	-llnl_gamma	4.0    
+	log_k		-0.818
+	-delta_H	-5.30531	kJ/mol
+#	deltafH		-326.2		kcal/mol
+	-analytic	6.0562e2 1.4212e-1 -1.7982e4 -2.3782e2 -2.8077e2
+#	Range		0-350
+	-Vm		10.8148 18.6261 -1.5732 -3.5489 1.6917
+#	Extrapol	supcrt92
+#	Ref		HSS95
+
+Sm+3 + HPO4-2 + H+ = SmH2PO4+2
+	-llnl_gamma	4.5    
+	log_k		9.4484
+	-delta_H	-15.8364	kJ/mol
+#	deltafH		-477.8		kcal/mol
+	-analytic	1.2451e2 6.4959e-2 -3.9576e2 -5.3772e1 -6.2124
+#	Range		0-350
+	-Vm		1.3708 -4.4295 7.4801 -2.5958 1.4867
+#	Extrapol	supcrt92
+#	Ref		HSS95
+
+Sm+3 + HCO3- = SmHCO3+2
+	-llnl_gamma	4.5    
+	log_k		1.7724
+	-delta_H	9.19643		kJ/mol
+#	deltafH		-327.9		kcal/mol
+	-analytic	5.5520e1 3.3265e-2 -7.3142e2 -2.4727e1 -1.1430e1
+#	Range		0-350
+	-Vm		0.3694 -6.8727 8.4365 -2.4948 1.2366
+#	Extrapol	supcrt92
+#	Ref		HSS95
+
+Sm+3 + NO3- = SmNO3+2
+	-llnl_gamma	4.5    
+	log_k		0.8012
+	-delta_H	-29.1667	kJ/mol
+#	deltafH		-221.6		kcal/mol
+	-analytic	3.3782e1 2.7125e-2 1.5091e3 -1.8632e1 2.3537e1
+#	Range		0-350
+	-Vm		1.0908 -5.1124 7.7478 -2.5676 1.5897
+#	Extrapol	supcrt92
+#	Ref		HSS95
+
+Sm+3 + H2O = SmO+ + 2 H+
+	-llnl_gamma	4.0    
+	log_k		-16.4837
+	-delta_H	113.039		kJ/mol
+#	deltafH		-206.5		kcal/mol # OBIGT: -197.63 kcal/mol HSS95
+	-analytic	1.8554e2 3.0198e-2 -1.3791e4 -6.6588e1 -2.1526e2
+#	Range		0-350
+	-Vm		2.8115 -0.9157 6.1076 -2.741 0.3837
+#	Extrapol	supcrt92
+#	Ref		HSS95
+
+2 H2O + Sm+3 = SmO2- + 4 H+
+	-llnl_gamma	4.0    
+	log_k		-35.0197
+	-delta_H	285.909		kJ/mol
+#	deltafH		-233.5		kcal/mol # OBIGT: -238.22 kcal/mol HSS95
+	-analytic	1.3508e1 -8.3384e-3 -1.0325e4 -1.5506 -6.7392e5
+#	Range		0-350
+	-Vm		4.9642 4.3393 4.0456 -2.9583 1.0848
+#	Extrapol	supcrt92
+#	Ref		HSS95
+
+2 H2O + Sm+3 = SmO2H + 3 H+
+	-llnl_gamma	3.0    
+	log_k		-25.9304
+	-delta_H	226.497		kJ/mol
+#	deltafH		-247.7		kcal/mol
+	-analytic	3.6882e2 5.3761e-2 -2.4317e4 -1.3305e2 -3.7956e2
+#	Range		0-350
+	-Vm		4.9296 4.2552 4.0768 -2.9548 -0.03
+#	Extrapol	supcrt92
+#	Ref		HSS95
+
+Sm+3 + H2O = SmOH+2 + H+
+	-llnl_gamma	4.5    
+	log_k		-7.9808
+	-delta_H	79.1487		kJ/mol
+#	deltafH		-214.6		kcal/mol # OBIGT: -213.97 kcal/mol HSS95
+	-analytic	6.3793e1 1.1977e-2 -6.0852e3 -2.2198e1 -9.4972e1
+#	Range		0-350
+	-Vm		2.7076 -1.1676 6.2027 -2.7306 1.1289
+#	Extrapol	supcrt92
+#	Ref		HSS95
+
+Sm+3 + SO4-2 = SmSO4+
+	-llnl_gamma	4.0    
+	log_k		3.6430
+	-delta_H	20.0832		kJ/mol
+#	deltafH		-377.8		kcal/mol
+	-analytic	3.0597e2 8.6258e-2 -9.0231e3 -1.2032e2 -1.4089e2
+#	Range		0-350
+	-Vm		-1.3885 -4.3882 7.4678 -2.5975 0.7483
+#	Extrapol	supcrt92
+#	Ref		HSS95
+ 
+UO2+2 + H2O = UO2OH+ + H+
+	-llnl_gamma	4.0    
+	log_k		-5.2073
+	-delta_H	43.1813		kJ/mol
+#	deltafH		-1261.66	kJ/mol
+	-analytic	3.4387e1 6.0811e-3 -3.3068e3 -1.2252e1 -5.1609e1
+#	Range		0-350
+	-Vm		4.764 3.8529 4.2318 -2.9382 0.4925 # SSB97
+#	Extrapol	supcrt92, 64cri/cob
+#	Ref		SSW+97, 92gre/fug match
+
+2 CH3COOH + Zn+2 = Zn(CH3COO)2 + 2 H+
+	-llnl_gamma	3.0    
+	log_k		-6.062
+	-delta_H	-11.0458	kJ/mol
+#	deltafH		-271.5		kcal/mol
+	-analytic	-2.2038e1 2.6133e-3 -2.7652e3 6.8501 6.7086e5
+#	Range		0-350
+	-Vm		11.7443 20.8978 -2.4707 -3.6429 -0.038
+#	Extrapol	supcrt92
+#	Ref		SSH97, SK93
+
+3 CH3COOH + Zn+2 = Zn(CH3COO)3- + 3 H+
+	-llnl_gamma	4.0    
+	log_k		-10.0715
+	-delta_H	25.355		kJ/mol
+#	deltafH		-378.9		kcal/mol
+	-analytic	3.5104e1 -6.1568e-3 -1.3379e4 -8.7697 2.0670e6
+#	Range		0-350
+	-Vm		20.0332 41.1373 -10.4257 -4.4796 1.2513
+#	Extrapol	supcrt92
+#	Ref		SSH97, SK93
+   
+Zn+2 + CH3COOH = ZnCH3COO+ + H+
+	-llnl_gamma	4.0    
+	log_k		-3.1519
+	-delta_H	-9.87424	kJ/mol
+#	deltafH		-155.12		kcal/mol
+	-analytic	-7.9367 2.8564e-3 -1.4514e3 2.5010 2.3343e5
+#	Range		0-350
+	-Vm		4.8484 4.06 4.1473 -2.9468 0.41
+#	Extrapol	supcrt92
+#	Ref		SSH97, SK93
+ 
+Zn+2 + Cl- = ZnCl+
+	-llnl_gamma	4.0    
+	log_k		0.1986
+	-delta_H	43.317		kJ/mol
+#	deltafH		-66.24		kcal/mol
+	-analytic	1.1235e2 4.4461e-2 -4.1662e3 -4.5023e1 -6.5042e1
+#	Range		0-350
+	-Vm		14.8 -3.91 -105.7 -2.62 0.203 4 0 0 -5.05e-2 1 # APP14
+#	Extrapol	supcrt92
+#	Ref		SSH97
+
+2 Cl- + Zn+2 = ZnCl2
+	-llnl_gamma	3.0    
+	log_k		0.2507
+	-delta_H	31.1541		kJ/mol
+#	deltafH		-109.08		kcal/mol
+	-analytic	1.7824e2 7.5733e-2 -4.6251e3 -7.4770e1 -7.2224e1
+#	Range		0-350
+	-Vm		-10.1 4.57 241 -2.97 -1e-3 # APP14
+#	Extrapol	supcrt92
+#	Ref		SSH97
+
+3 Cl- + Zn+2 = ZnCl3-
+	-llnl_gamma	4.0    
+	log_k		-0.0198
+	-delta_H	22.5894		kJ/mol
+#	deltafH		-151.06		kcal/mol
+	-analytic	1.3889e2 7.4712e-2 -2.1527e3 -6.2200e1 -3.3633e1
+#	Range		0-350
+	-Vm		0.772 15.5 -0.349 -3.42 1.25 0 -7.77 0 0 1 # APP14
+#	Extrapol	supcrt92
+#	Ref		SSH97
+
+4 Cl- + Zn+2 = ZnCl4-2
+	-llnl_gamma	4.0    
+	log_k		0.8605
+	-delta_H	4.98733		kJ/mol
+#	deltafH		-195.2		kcal/mol
+	-analytic	8.4294e1 7.0021e-2 3.9150e2 -4.2664e1 6.0834
+#	Range		0-300
+	-Vm		28.42 28 -5.26 -3.94 2.67 0 0 0 4.62e-2 1 # APP14
+#	Extrapol	supcrt92
+#	Ref		SSH97?
+ 
+Zn+2 + H2O = ZnOH+ + H+
+	-llnl_gamma	4.0    
+	log_k		-8.96
+#	deltafH		-0		kcal/mol
+	-analytic	-7.8600e-1 -2.9499e-4 -2.8673e3 6.1892e-1 -4.2576e1
+#	Range		25-300
+	-Vm		1.1499 -4.9677 7.6896 -2.5735 0.326
+#	Extrapol	supcrt92, ?
+#	Ref		SSW+97, 87bou/bar differ by 0.8 log K at 0C, 2.7 log K at 300C
+ 
+Zn+2 + SO4-2 = ZnSO4
+	-llnl_gamma	3.0    
+	log_k		2.3062
+	-delta_H	15.277		kJ/mol
+#	deltafH		-1047.71	kJ/mol
+	-analytic	1.3640e2 5.1256e-2 -3.4422e3 -5.5695e1 -5.8501e1
+#	Range		0-200
+	-Vm		2.51 0 18.8 # APP14
+#	Extrapol	69hel
+#	Ref		WEP+82
+ 
+PHASES
+
+#------------
+# 375 solids
+#------------
+
+[(6)(CB)(CB)S]
+	S + O2 = SO2
+	log_k		63.04
+	-analytic	137.16 -0.320465 0 0 0 0.000241
+#	Range		0-350
+	-Vm		16.5
+#	Extrapol	supcrt92
+#	Ref		R01, calculations and fit by N17
+
+[(aro)-O-(aro)]
+	O = 0.5 O2
+	log_k		-20.610681
+	-delta_H	30.240		kcal/mol
+	-analytic	-46.6 0.111 0 0 0 -7.99e-5
+#	Range		0-350
+	-Vm		-2.4
+#	Extrapol	supcrt92
+#	Ref		RH98
+
+Afwillite
+	Ca3Si2O4(OH)6 + 6 H+ = 2 SiO2 + 3 Ca+2 + 6 H2O
+	log_k		60.0452
+	-delta_H	-316.059	kJ/mol
+#	deltafH		-1143.31	kcal/mol
+	-analytic	1.8353e1 1.9014e-3 1.8478e4 -6.6311 -4.0227e5
+#	Range		0-300
+	-Vm		129.23 # thermo.com.V8.R6+.tdat
+#	Extrapol	Cp integration
+#	Ref		82sar/bar
+
+Akermanite
+	Ca2MgSi2O7 + 6 H+ = Mg+2 + 2 Ca+2 + 2 SiO2 + 3 H2O
+	log_k		45.3190
+	-delta_H	-288.575	kJ/mol
+#	deltafH		-926.497	kcal/mol
+	-analytic	-4.8295e1 -8.5613e-3 2.0880e4 1.3798e1 -7.1975e5
+#	Range		0-350
+	-Vm		92.81
+#	Extrapol	supcrt92
+#	Ref		HDN+78
+
+Al
+	Al + 3 H+ + 0.75 O2 = Al+3 + 1.5 H2O
+	log_k		149.9292
+	-delta_H	-958.059	kJ/mol
+#	deltafH		0		kJ/mol
+	-analytic	-1.8752e2 -4.6187e-2 5.7127e4 6.6270e1 -3.8952e5
+#	Range		0-300
+	-Vm		9.99 # thermo.com.V8.R6+.tdat
+#	Extrapol	Cp integration
+#	Ref		CWM89
+
+Al2(SO4)3
+	Al2(SO4)3 = 2 Al+3 + 3 SO4-2
+	log_k		19.0535
+	-delta_H	-364.566	kJ/mol
+#	deltafH		-3441.04	kJ/mol
+	-analytic	-6.1001e2 -2.4268e-1 2.9194e4 2.4383e2 4.5573e2
+#	Range		0-300
+	-Vm		126.25 # thermo.com.V8.R6+.tdat
+#	Extrapol	Cp integration
+#	Ref		RHF79
+
+Alabandite
+	MnS + H+ = HS- + Mn+2
+	log_k		-0.3944
+	-delta_H	-23.3216	kJ/mol
+#	deltafH		-51		kcal/mol
+	-analytic	-1.5515e2 -4.8820e-2 4.9049e3 6.1765e1 7.6583e1
+#	Range		0-350
+	-Vm		21.46
+#	Extrapol	supcrt92
+#	Ref		HDN+78
+
+Albite
+	NaAlSi3O8 + 4 H+ = Al+3 + Na+ + 2 H2O + 3 SiO2
+	log_k		2.7645
+	-delta_H	-51.8523	kJ/mol
+#	deltafH		-939.68		kcal/mol
+	-analytic	-1.1694e1 1.4429e-2 1.3784e4 -7.2866 -1.6136e6
+#	Range		0-350
+	-Vm		100.25
+#	Extrapol	supcrt92
+#	Ref		HDN+78
+
+Albite_high
+	NaAlSi3O8 + 4 H+ = Al+3 + Na+ + 2 H2O + 3 SiO2
+	log_k		4.0832
+	-delta_H	-62.8562	kJ/mol
+#	deltafH		-937.05		kcal/mol
+	-analytic	-1.8957e1 1.3726e-2 1.4801e4 -4.9732 -1.6442e6
+#	Range		0-350
+	-Vm		100.25
+#	Extrapol	supcrt92
+#	Ref		HDN+78
+
+Albite_low
+	NaAlSi3O8 + 4 H+ = Al+3 + Na+ + 2 H2O + 3 SiO2
+	log_k		2.7645
+	-delta_H	-51.8523	kJ/mol
+#	deltafH		-939.68		kcal/mol
+	-analytic	-1.2860e1 1.4481e-2 1.3913e4 -6.9417 -1.6256e6
+#	Range		0-350
+	-Vm		100.25
+#	Extrapol	supcrt92
+#	Ref		HDN+78
+
+Alum-K
+	KAl(SO4)2:12H2O = Al+3 + K+ + 2 SO4-2 + 12 H2O
+	log_k		-4.8818
+	-delta_H	14.4139		kJ/mol
+#	deltafH		-1447		kcal/mol
+	-analytic	-8.8025e2 -2.5706e-1 2.2399e4 3.5434e2 3.4978e2
+#	Range		0-300
+	-Vm		269.54 # Marion+09
+#	Extrapol	Cp integration
+#	Ref		73bar/kna 
+
+Alunite
+	KAl3(OH)6(SO4)2 + 6 H+ = K+ + 2 SO4-2 + 3 Al+3 + 6 H2O
+	log_k	-0.3479
+	-delta_H	-231.856	kJ/mol
+#	deltafH		-1235.6		kcal/mol
+	-analytic	-6.8581e2 -2.2455e-1 2.6886e4 2.6758e2 4.1973e2
+#	Range		0-350
+	-Vm		205.40 # thermo.com.V8.R6+.tdat
+#	Extrapol	supcrt92
+#	Ref		HDN+78
+
+Amesite-14A
+	Mg4Al4Si2O10(OH)8 + 20 H+ = 2 SiO2 + 4 Al+3 + 4 Mg+2 + 14 H2O
+	log_k		75.4571
+	-delta_H	-797.098	kJ/mol
+#	deltafH		-2145.67	kcal/mol
+	-analytic	-5.4326e2 -1.4144e-1 5.4150e4 1.9361e2 8.4512e2
+#	Range		0-300
+	-Vm		205.4
+#	Extrapol	Cp integration
+#	Ref		78wol
+
+Analcime
+	Na.96Al.96Si2.04O6:H2O + 3.84 H+ = 0.96 Al+3 + 0.96 Na+ + 2.04 SiO2 + 2.92 H2O
+	log_k		6.1396
+	-delta_H	-75.844		kJ/mol
+#	deltafH		-3296.86	kJ/mol
+	-analytic	-6.8694 6.6052e-3 9.8260e3 -4.8540 -8.8780e5
+#	Range		0-350
+	-Vm		97.1 # 96.8 in thermo.com.V8.R6+.tdat
+#	Extrapol	supcrt92, Cp integration
+#	Ref		HDN+78, 82joh/flo match but differ from Wilson+06 by 1 log K at 0C, 0 log K a 300C
+
+Andalusite
+	Al2SiO5 + 6 H+ = SiO2 + 2 Al+3 + 3 H2O
+	log_k		15.9445
+	-delta_H	-235.233	kJ/mol
+#	deltafH		-615.866	kcal/mol
+	-analytic	-7.1115e1 -3.2234e-2 1.2308e4 2.2357e1 1.9208e2
+#	Range		0-350
+	-Vm		51.53
+#	Extrapol	supcrt92
+#	Ref		HDN+78 differ by 1.6 log K at 0C, 0.5 log K at 350C
+
+Andradite
+	Ca3Fe2(SiO4)3 + 12 H+ = 2 Fe+3 + 3 Ca+2 + 3 SiO2 + 6 H2O
+	log_k		33.3352
+	-delta_H	-301.173	kJ/mol
+#	deltafH		-1380.35	kcal/mol
+	-analytic	1.3884e1 -2.3886e-2 1.5314e4 -8.1606 -4.2193e5
+#	Range		0-350
+	-Vm		131.85
+#	Extrapol	supcrt92
+#	Ref		HDN+78
+
+Anhydrite
+	CaSO4 = Ca+2 + SO4-2
+	log_k		-4.3064
+	-delta_H	-18.577		kJ/mol
+#	deltafH		-342.76		kcal/mol
+	-analytic	-2.0986e2 -7.8823e-2 5.0969e3 8.5642e1 7.9594e1
+#	Range		0-350
+	-Vm		45.94 # thermo.com.V8.R6+.tdat
+#	Extrapol	supcrt92
+#	Ref		HDN+78
+
+Annite
+	KFe3AlSi3O10(OH)2 + 10 H+ = Al+3 + K+ + 3 Fe+2 + 3 SiO2 + 6 H2O
+	log_k		29.4693
+	-delta_H	-259.964	kJ/mol
+#	deltafH		-1232.19	kcal/mol
+	-analytic	-4.0186e1 -1.4238e-2 1.8929e4 7.9859e0 -8.4343e5
+#	Range		0-350
+	-Vm		154.32
+#	Extrapol	supcrt92
+#	Ref		HDN+78
+
+Anorthite
+	CaAl2(SiO4)2 + 8 H+ = Ca+2 + 2 Al+3 + 2 SiO2 + 4 H2O
+	log_k		26.5780
+	-delta_H	-303.039	kJ/mol
+#	deltafH		-1007.55	kcal/mol
+	-analytic	3.9717e-1 -1.8751e-2 1.4897e4 -6.3078 -2.3885e5
+#	Range		0-350
+	-Vm		100.79
+#	Extrapol	supcrt92
+#	Ref		HDN+78
+
+Anthophyllite
+	Mg7Si8O22(OH)2 + 14 H+ = 7 Mg+2 + 8 H2O + 8 SiO2
+	log_k		66.7965
+	-delta_H	-483.486	kJ/mol
+#	deltafH		-2888.75	kcal/mol
+	-analytic	-1.2865e2 1.9705e-2 5.4853e4 1.9444e1 -3.8080e6
+#	Range		0-350
+	-Vm		264.4
+#	Extrapol	supcrt92
+#	Ref		HDN+78
+
+Antigorite
+	Mg48Si34O85(OH)62 + 96 H+ = 34 SiO2 + 48 Mg+2 + 79 H2O 
+	log_k		477.1943
+	-delta_H	-3364.43	kJ/mol
+#	deltafH		-17070.9	kcal/mol
+	-analytic	-8.1630e2 -6.7780e-2 2.5998e5 2.2029e2 -9.3275e6
+#	Range		0-350
+	-Vm		1749.13
+#	Extrapol	supcrt92
+#	Ref		HDN+78
+
+Aragonite
+	CaCO3 + H+ = Ca+2 + HCO3-
+	log_k		1.9931
+	-delta_H	-25.8027	kJ/mol
+#	deltafH		-288.531	kcal/mol
+	-analytic	-1.4934e2 -4.8043e-2 4.9089e3 6.0284e1 7.6644e1
+#	Range		0-325
+	-Vm		34.15 # thermo.com.V8.R6+.tdat
+#	Extrapol	supcrt92
+#	Ref		HDN+78
+
+Arcanite
+	K2SO4 = SO4-2 + 2 K+
+	log_k		-1.8008
+	-delta_H	23.836		kJ/mol
+#	deltafH		-1437.78	kJ/mol
+	-analytic	-1.6428e2 -6.7762e-2 1.9879e3 7.1116e1 3.1067e1
+#	Range		0-300
+	-Vm		65.50 # Marion+05
+#	Extrapol	Cp integration
+#	Ref		RHF79
+
+Artinite
+	Mg2CO3(OH)2:3H2O + 3 H+ = HCO3- + 2 Mg+2 + 5 H2O
+	log_k		19.6560
+	-delta_H	-130.432	kJ/mol
+#	deltafH		-698.043	kcal/mol
+	-analytic	-2.8614e2 -6.7344e-2 1.5230e4 1.1104e2 2.3773e2
+#	Range		0-350
+	-Vm		96.9 # 97.85 Webmineral.com
+#	Extrapol	supcrt92
+#	Ref		HDN+78
+
+Atacamite
+	Cu4Cl2(OH)6 + 6 H+ = 2 Cl- + 4 Cu+2 + 6 H2O
+	log_k		14.2836
+	-delta_H	-132.001	kJ/mol
+#	deltafH		-1654.43	kJ/mol
+	-analytic	-2.6623e2 -4.8121e-2 1.5315e4 9.8395e1 2.6016e2
+#	Range		0-200
+	-Vm		56.80 # Webmineral.com
+#	Extrapol	Constant H approx
+#	Ref		87woo/gar
+
+Azurite
+	Cu3(CO3)2(OH)2 + 4 H+ = 2 H2O + 2 HCO3- + 3 Cu+2
+	log_k		9.1607
+	-delta_H	-122.298	kJ/mol
+#	deltafH		-390.1		kcal/mol
+	-analytic	-4.4042e2 -1.1934e-1 1.8053e4 1.7158e2 2.8182e2
+#	Range		0-350
+	-Vm		91.01
+#	Extrapol	supcrt92
+#	Ref		HDN+78
+
+B
+	B + 1.5 H2O + 0.75 O2 = B(OH)3
+	log_k		109.5654
+	-delta_H	-636.677	kJ/mol
+#	deltafH		0		kJ/mol
+	-analytic	8.0471e1 1.2577e-3 2.9653e4 -2.8593e1 4.6268e2
+#	Range		0-300
+	-Vm		4.386 # thermo.com.V8.R6+.tdat
+#	Extrapol	Cp integration
+#	Ref		CWM89
+
+B2O3
+	B2O3 + 3 H2O = 2 B(OH)3
+	log_k		5.5464
+	-delta_H	-18.0548	kJ/mol
+#	deltafH		-1273.5		kJ/mol
+	-analytic	9.0905e1 5.5365e-3 -2.6629e3 -3.1553e1 -4.1578e1
+#	Range		0-300
+	-Vm		28.30 # gfw/density
+#	Extrapol	Cp integration
+#	Ref		CWM89
+
+Bassanite
+	CaSO4:0.5H2O = 0.5 H2O + Ca+2 + SO4-2
+	log_k		-3.6615
+	-delta_H	-18.711		kJ/mol
+#	deltafH		-1576.89	kJ/mol
+	-analytic	-2.2010e2 -8.0230e-2 5.5092e3 8.9651e1 8.6031e1
+#	Range		0-300
+	-Vm		52.31 # thermo.com.V8.R6+.tdat
+#	Extrapol	Cp integration
+#	Ref		WEP+82
+
+Bassetite
+	Fe(UO2)2(PO4)2 + 2 H+ = Fe+2 + 2 HPO4-2 + 2 UO2+2
+	log_k		-17.7240
+	-delta_H	-114.841	kJ/mol
+#	deltafH		-1099.33	kcal/mol
+	-analytic	-5.7788e1 -4.5400e-2 4.0119e3 1.6216e1 6.8147e1
+#	Range		0-200
+	-Vm		256.19 # Webmineral.com
+#	Extrapol	Constant H approx
+#	Ref		78lan
+
+Beidellite-Ca
+        Ca.175Al2.35Si3.65O10(OH)2 + 7.4 H+ = 0.175 Ca+2 + 2.35 Al+3 + 3.65 SiO2 + 4.7 H2O
+	log_k		5.5914
+	-delta_H	-162.403	kJ/mol
+#	deltafH		-1370.66	kcal/mol
+	-analytic	3.872e1 -1.431e-1 0 0 0 9.036e-5
+#	Range		0-300
+	-Vm		133.081
+#	Extrapol	supcrt92, Cp integration
+#	Ref		Catalano13, 78 wol differ by 1.5 log K at 0C, 1 log K at 300C
+
+Beidellite-Fe
+	Fe.175Al2.35Si3.65O10(OH)2 + 7.4 H+ = 0.175 Fe+2 + 2.35 Al+3 + 3.65 SiO2 + 4.7 H2O
+	log_k		4.6335
+	-delta_H	-154.65		kJ/mol
+#	deltafH		-1351.1		kcal/mol
+	-analytic	3.641e1 -1.391e-1 0 0 0 8.671e-5
+#	Range		0-300
+	-Vm		134.293
+#	Extrapol	supcrt92
+#	Ref		Catalano13
+
+Beidellite-K
+	K.35Al2.35Si3.65O10(OH)2 +7.4 H+ = 0.35 K+ + 2.35 Al+3 + 3.65 SiO2 + 4.7 H2O
+	log_k		5.3088
+	-delta_H	-150.834	kJ/mol
+#	deltafH		-1371.9		kcal/mol
+	-analytic	3.307e1 -1.254e-1 0 0 0 7.660e-5
+#	Range		0-300
+	-Vm		137.214
+#	Extrapol	supcrt92, Cp integration
+#	Ref		Catalano13, 78 wol differ by 2.9 log K at 0C, 1.7 log K at 300C
+
+Beidellite-Mg
+	Mg.175Al2.35Si3.65O10(OH)2 + 7.4 H+ = 0.175 Mg+2 + 2.35 Al+3 + 3.65 SiO2 + 4.7 H2O
+	log_k		5.5537
+	-delta_H	-165.455	kJ/mol
+#	deltafH		-1366.89	kcal/mol
+	-analytic	3.750e1 -1.415e-1 0 0 0 8.929e-5
+#	Range		0-300
+	-Vm		132.116
+#	Extrapol	supcrt92, Cp integration
+#	Ref		Catalano13, 78 wol differ by 2.4 log K at 0C, 1.4 log K at 300C
+
+Beidellite-Na
+	Na.35Al2.35Si3.65O10(OH)2 + 7.4 H+ = 0.35 Na+ + 2.35 Al+3 + 3.65 SiO2 + 4.7 H2O
+	log_k		5.6473
+	-delta_H	-155.846	kJ/mol
+#	deltafH		-1369.76	kcal/mol
+	-analytic	3.613e1 -1.347e-1 0 0 0 8.470e-5
+#	Range		0-300
+	-Vm		134.522
+#	Extrapol	supcrt92, Cp integration
+#	Ref		Catalano13, differ from 78 wol and Wilson+06 (which match) by 2.8 log K at 0C, 1.3 log K at 300C
+
+Berlinite
+	AlPO4 + H+ = Al+3 + HPO4-2
+	log_k		-7.2087
+	-delta_H	-96.6313	kJ/mol
+#	deltafH		-1733.85	kJ/mol
+	-analytic	-2.8134e2 -9.9933e-2 1.0308e4 1.0883e2 1.6094e2
+#	Range		0-300
+	-Vm		46.19 # Webmineral.com
+#	Extrapol	Cp integration
+#	Ref		WEP+82
+
+Bieberite
+	CoSO4:7H2O = Co+2 + SO4-2 + 7 H2O
+	log_k		-2.5051
+	-delta_H	11.3885		kJ/mol
+#	deltafH		-2980.02	kJ/mol
+	-analytic	-2.6405e2 -7.2497e-2 6.6673e3 1.0538e2 1.0411e2
+#	Range		0-300
+	-Vm		147.95 # Webmineral.com
+#	Extrapol	Cp integration
+#	Ref		WEP+82
+
+Bixbyite
+	Mn2O3 + 6 H+ = 2 Mn+3 + 3 H2O
+	log_k		-0.9655
+	-delta_H	-190.545	kJ/mol
+#	deltafH		-958.971	kJ/mol
+	-analytic	-1.1600e2 -2.8056e-3 1.3418e4 2.8639e1 2.0941e2
+#	Range		0-300
+	-Vm		31.89 # Webmineral.com, density 4.95
+#	Extrapol	Cp integration
+#	Ref		RHF79
+
+Boehmite
+	AlO2H + 3 H+ = Al+3 + 2 H2O
+	log_k		7.5642
+	-delta_H	-113.282	kJ/mol
+#	deltafH		-238.24		kcal/mol
+	-analytic	-1.2196e2 -3.1138e-2 8.8643e3 4.4075e1 1.3835e2
+#	Range		0-225
+	-Vm		19.535
+#	Extrapol	supcrt92
+#	Ref		HDN+78, 95pok/hel
+
+Borax
+	Na2(B4O5(OH)4):8H2O + 2 H+ = 2 Na+ + 4 B(OH)3 + 5 H2O
+	log_k		12.0395
+	-delta_H	80.5145		kJ/mol
+#	deltafH		-6288.44	kJ/mol
+	-analytic	7.8374e1 1.9328e-2 -5.3279e3 -2.1914e1 -8.3160e1
+#	Range		0-300
+	-Vm		222.66 # thermo.com.V8.R6+.tdat
+#	Extrapol	Cp integration
+#	Ref		WEP+82
+
+Boric_acid
+	B(OH)3 = B(OH)3
+	log_k		-0.1583
+	-delta_H	20.2651		kJ/mol
+#	deltafH		-1094.8		kJ/mol
+	-analytic	3.9122e1 6.4058e-3 -2.2525e3 -1.3592e1 -3.5160e1
+#	Range		0-300
+	-Vm		43.09 # thermo.com.V8.R6+.tdat
+#	Extrapol	Cp integration
+#	Ref		CWM89
+
+Bornite
+	Cu5FeS4 + 4 H+ = Cu+2 + Fe+2 + 4 Cu+ + 4 HS-
+	log_k		-102.4369
+	-delta_H	530.113		kJ/mol
+#	deltafH		-79.922		kcal/mol
+	-analytic	-7.0495e2 -2.0082e-1 -9.1376e3 2.8004e2 -1.4238e2
+#	Range		0-350
+	-Vm		98.6
+#	Extrapol	supcrt92
+#	Ref		HDN+78
+
+Brezinaite
+	Cr3S4 + 4 H+ = Cr+2 + 2 Cr+3 + 4 HS-
+	log_k		2.7883
+	-delta_H	-216.731	kJ/mol
+#	deltafH		-111.9		kcal/mol
+	-analytic	-7.0528e1 -3.6568e-2 1.0598e4 1.9665e1 1.8000e2
+#	Range		0-200
+	-Vm		69.16 # thermo.com.V8.R6+.tdat
+#	Extrapol	Cp integration
+#	Ref		78vau/cra
+
+Brochantite
+	Cu4(SO4)(OH)6 + 6 H+ = SO4-2 + 4 Cu+2 + 6 H2O
+	log_k		15.4363
+	-delta_H	-163.158	kJ/mol
+#	deltafH		-2198.72	kJ/mol
+	-analytic	-2.3609e2 -3.9046e-2 1.5970e4 8.4701e1 2.7127e2
+#	Range		0-200
+	-Vm		113.60 # thermo.com.V8.R6+.tdat
+#	Extrapol	Constant H approx
+#	Ref		87woo/gar
+
+Brucite
+	Mg(OH)2 + 2 H+ = Mg+2 + 2 H2O
+	log_k		16.2980
+	-delta_H	-111.34		kJ/mol
+#	deltafH		-221.39		kcal/mol
+	-analytic	-1.0280e2 -1.9759e-2 9.0180e3 3.8282e1 1.4075e2
+#	Range		0-350
+	-Vm		24.63
+#	Extrapol	supcrt92
+#	Ref		HDN+78
+
+Bunsenite
+	NiO + 2 H+ = H2O + Ni+2
+	log_k		12.4719
+	-delta_H	-100.069	kJ/mol
+#	deltafH		-57.3		kcal/mol
+	-analytic	-8.1664e1 -1.9796e-2 7.4064e3 3.0385e1 1.1559e2
+#	Range		0-350
+	-Vm		10.97
+#	Extrapol	supcrt92
+#	Ref		HDN+78
+
+C
+	C + H2O + O2 = H+ + HCO3-
+	log_k		64.1735
+	-delta_H	-391.961	kJ/mol
+#	deltafH		0		kcal/mol
+	-analytic	-3.5556e1 -3.3691e-2 1.9774e4 1.7548e1 3.0856e2
+#	Range		0-350
+	-Vm		5.298
+#	Extrapol	supcrt92
+#	Ref		HDN+78
+
+Ca
+	Ca  +2 H+ + 0.5 O2 = Ca+2 + H2O
+	log_k		139.8465
+	-delta_H	-822.855	kJ/mol
+#	deltafH		0		kJ/mol
+	-analytic	-1.1328e2 -2.6554e-2 4.7638e4 4.1989e1 -2.3545e5
+#	Range		0-300
+	-Vm		26.19 # thermo.com.V8.R6+.tdat
+#	Extrapol	Cp integration
+#	Ref		CWM89
+
+Ca-Al_Pyroxene
+	CaAl2SiO6 + 8 H+ = Ca+2 + SiO2 + 2 Al+3 + 4 H2O
+	log_k		35.9759
+	-delta_H	-361.548	kJ/mol
+#	deltafH		-783.793	kcal/mol
+	-analytic	-1.4664e2 -5.0409e-2 2.1045e4 5.1318e1 3.2843e2
+#	Range		0-350
+	-Vm		63.5
+#	Extrapol	supcrt92
+#	Ref		HDN+78
+
+Ca3Al2O6
+	Ca3Al2O6 + 12 H+ = 2 Al+3 + 3 Ca+2 + 6 H2O
+	log_k		113.0460
+	-delta_H	-833.336	kJ/mol
+#	deltafH		-857.492	kcal/mol
+	-analytic	-2.7163e2 -5.2897e-2 5.0815e4 9.2946e1 8.6300e2
+#	Range		0-200
+	-Vm		88.94 # thermo.com.V8.R6+.tdat
+#	Extrapol	Constant H approx
+#	Ref		82sar/bar
+
+Ca4Al2Fe2O10
+	Ca4Al2Fe2O10 + 20 H+ = 2 Al+3 + 2 Fe+3 + 4 Ca+2 + 10 H2O
+	log_k		140.5050
+	-delta_H	-1139.86	kJ/mol
+#	deltafH		-1211		kcal/mol
+	-analytic	-4.1808e2 -8.2787e-2 7.0288e4 1.4043e2 1.1937e3
+#	Range		0-200
+	-Vm		130.28 # thermo.com.V8.R6+.tdat
+#	Extrapol	Constant H approx
+#	Ref		82sar/bar
+
+CaAl2O4
+	CaAl2O4 + 8 H+ = Ca+2 + 2 Al+3 + 4 H2O
+	log_k		46.9541
+	-delta_H	-436.952	kJ/mol
+#	deltafH		-555.996	kcal/mol
+	-analytic	-3.0378e2 -7.9356e-2 3.0096e4 1.1049e2 4.6971e2
+#	Range		0-300
+	-Vm		53.02 # thermo.com.V8.R6+.tdat
+#	Extrapol	Cp integration
+#	Ref		82sar/bar
+
+CaAl4O7
+	CaAl4O7 + 14 H+ = Ca+2 + 4 Al+3 + 7 H2O
+	log_k		68.6138
+	-delta_H	-718.464	kJ/mol
+#	deltafH		-951.026	kcal/mol
+	-analytic	-3.1044e2 -6.7078e-2 4.4566e4 1.0085e2 7.5689e2
+#	Range		0-200
+	-Vm		89.35 # thermo.com.V8.R6+.tdat
+#	Extrapol	Constant H approx
+#	Ref		82sar/bar
+
+CaUO4
+	CaUO4 + 4 H+ = Ca+2 + UO2+2 + 2 H2O
+	log_k		15.9420
+	-delta_H	-131.46		kJ/mol
+#	deltafH		-2002.3		kJ/mol
+	-analytic	-8.7902e1 -1.9810e-2 9.2354e3 3.1832e1 1.4414e2
+#	Range		0-300
+	-Vm		45.92 # M13
+#	Extrapol	Cp integration
+#	Ref		92gre/fug
+
+Calcite
+	CaCO3 + H+ = Ca+2 + HCO3-
+	log_k		1.8487
+	-delta_H	-25.7149	kJ/mol
+#	deltafH		-288.552	kcal/mol
+	-analytic	-1.4978e2 -4.8370e-2 4.8974e3 6.0458e1 7.6464e1
+#	Range		0-350
+	-Vm		36.934
+#	Extrapol	supcrt92
+#	Ref		HDN+78
+
+Cattierite
+	CoS2 = Co+2 + S2-2
+	log_k		-29.9067
+#	deltafH		-36.589		kcal/mol
+	-analytic	-2.1970e2 -7.8585e-2 -1.9592e3 8.8809e1 -3.0507e1
+#	Range		0-300
+	-Vm		25.53 # thermo.com.V8.R6+.tdat
+#	Extrapol	Cp integration
+#	Ref		78vau/cra
+
+Celadonite
+	KMgAlSi4O10(OH)2 + 6 H+ = Al+3 + K+ + Mg+2 + 4 H2O + 4 SiO2
+	log_k		7.4575
+	-delta_H	-74.3957	kJ/mol
+#	deltafH		-1394.9		kcal/mol
+	-analytic	-3.3097e1 1.7989e-2 1.8919e4 -2.1219 -2.0588e6
+#	Range		0-300
+	-Vm		157.1
+#	Extrapol	supcrt92, Cp integration
+#	Ref		HDN+78, 78wol match
+
+Chalcanthite
+	CuSO4:5H2O = Cu+2 + SO4-2 + 5 H2O
+	log_k		-2.6215
+	-delta_H	6.57556		kJ/mol
+#	deltafH		-2279.68	kJ/mol
+	-analytic	-1.1262e2 -1.5544e-2 3.6176e3 4.1420e1 6.1471e1
+#	Range		0-200
+	-Vm		108.97 # thermo.com.V8.R6+.tdat
+#	Extrapol	Constant H approx
+#	Ref		WEP+82
+
+Chalcedony
+	SiO2 = SiO2
+	log_k		-3.7281
+	-delta_H	31.4093		kJ/mol
+#	deltafH		-217.282	kcal/mol
+	-analytic	-9.0068 9.3241e-3 4.0535e3 -1.0830 -7.5077e5
+#	Range		0-350
+	-Vm		22.68
+#	Extrapol	supcrt92
+#	Ref		HDN+78
+
+Chalcocite
+	Cu2S + H+ = HS- + 2 Cu+
+	log_k		-34.7342
+	-delta_H	206.748		kJ/mol
+#	deltafH		-19		kcal/mol
+	-analytic	-1.3703e2 -4.0727e-2 -7.1694e3 5.5963e1 -1.1183e2
+#	Range		0-350
+	-Vm		27.48
+#	Extrapol	supcrt92
+#	Ref		HDN+78
+
+Chalcocyanite
+	CuSO4 = Cu+2 + SO4-2
+        log_k		2.9239
+	-delta_H	-72.5128	kJ/mol
+#	deltafH		-771.4		kJ/mol
+	-analytic	5.8173 -1.6933e-2 2.0097e3 -1.8583 3.4126e1
+#	Range		0-200
+	-Vm		40.88 # thermo.com.V8.R6+.tdat
+#	Extrapol	Constant H approx
+#	Ref		CWM89
+
+Chalcopyrite
+	CuFeS2 + 2 H+ = Cu+2 + Fe+2 + 2 HS-
+	log_k		-32.5638
+	-delta_H	127.206		kJ/mol
+#	deltafH		-44.453		kcal/mol
+	-analytic	-3.1575e2 -9.8947e-2 8.3400e2 1.2522e2 1.3106e1
+#	Range		0-350
+	-Vm		42.83
+#	Extrapol	supcrt92
+#	Ref		HDN+78
+
+Chamosite
+	Fe5Al2Si3O10(OH)8 + 16 H+ = 3 SiO2 + 2 Al+3 + 5 Fe+2 + 12 H2O
+	log_k		32.8416
+	-delta_H	-364.213	kJ/mol
+#	deltafH		-902.407	kcal/mol
+	-analytic	1.577e2 -4.614e-1 0 0 0 3.413e-4
+#	Range		0-300
+	-Vm		213.42
+#	Extrapol	supcrt92
+#	Ref		Wilson+06
+
+Chloromagnesite
+	MgCl2 = Mg+2 + 2 Cl-
+	log_k		21.8604
+	-delta_H	-158.802	kJ/mol
+#	deltafH		-641.317	kJ/mol
+	-analytic	-2.3640e2 -8.2017e-2 1.3480e4 9.5963e1 2.1042e2
+#	Range		0-300
+	-Vm		40.95 # Webmineral.com
+#	Extrapol	Cp integration
+#	Ref		RHF79
+
+Chromite
+	FeCr2O4 + 8 H+ = Fe+2 + 2 Cr+3 + 4 H2O
+	log_k		15.1685
+	-delta_H	-267.755	kJ/mol
+#	deltafH		-1444.83	kJ/mol
+	-analytic	-1.9060e2 -2.5695e-2 1.9465e4 5.9865e1 3.0379e2
+#	Range		0-300
+	-Vm		44.01 # thermo.com.V8.R6+.tdat
+#	Extrapol	Cp integration
+#	Ref		WEP+82
+
+Chrysotile
+	Mg3Si2O5(OH)4 + 6 H+ = 2 SiO2 + 3 Mg+2 + 5 H2O
+	log_k		31.1254
+	-delta_H	-218.041	kJ/mol
+#	deltafH		-1043.12	kcal/mol
+	-analytic	-9.2462e1 -1.1359e-2 1.8312e4 2.9289e1 -6.2342e5
+#	Range		0-350
+	-Vm		108.5
+#	Extrapol	supcrt92
+#	Ref		HDN+78
+
+Clinochlore-14A
+	Mg5Al2Si3O10(OH)8 + 16 H+ = 2 Al+3 + 3 SiO2 + 5 Mg+2 + 12 H2O
+	log_k		67.2391
+	-delta_H	-612.379	kJ/mol
+#	deltafH		-2116.96	kcal/mol
+	-analytic	-2.0441e2 -6.2268e-2 3.5388e4 6.9239e1 5.5225e2
+#	Range		0-350
+	-Vm		207.11
+#	Extrapol	supcrt92
+#	Ref		HDN+78, Wilson+06 differ by 0.4 log K at 0C, 1.6 log K at 300C
+
+Clinochlore-7A
+	Mg5Al2Si3O10(OH)8 + 16 H+ = 2 Al+3 + 3 SiO2 + 5 Mg+2 + 12 H2O
+	log_k		70.6124
+	-delta_H	-628.14		kJ/mol
+#	deltafH		-2113.2		kcal/mol
+	-analytic	-2.1644e2 -6.4187e-2 3.6548e4 7.4123e1 5.7037e2
+#	Range		0-350
+	-Vm		211.5
+#	Extrapol	supcrt92
+#	Ref		HDN+78
+
+Clinoptilolite-Ca
+	Ca1.7335Al3.45Fe.017Si14.533O36:10.922H2O + 13.868 H+ = 0.017 Fe+3 + 1.7335 Ca+2 + 3.45 Al+3 + 14.533 SiO2 + 17.856 H2O
+	log_k		-7.0095
+	-delta_H	-74.6745	kJ/mol 
+#	deltafH		-4919.84	kcal/mol
+	-analytic	-4.4820e1 5.3696e-2 5.4878e4 -3.1459e1 -7.5491e6
+#	Range		0-300
+	-Vm		625.19 # Webmineral.com, density 2.15
+#	Extrapol	Cp integration
+#	Ref		89db 7
+
+Clinoptilolite-K
+	K3.467Al3.45Fe.017Si14.533O36:10.922H2O + 13.868 H+ = 0.017 Fe+3 + 3.45 Al+3 + 3.467 K+ + 14.533 SiO2 + 17.856 H2O
+	log_k		-10.9485
+	-delta_H	67.4862		kJ/mol
+#	deltafH		-4937.77	kcal/mol
+	-analytic	1.1697e1 6.9480e-2 4.7718e4 -4.7442e1 -7.6907e6
+#	Range		0-300
+	-Vm		655.93 # Webmineral.com, density 2.15
+#	Extrapol	Cp integration
+#	Ref		89db 7
+
+Clinoptilolite-Na
+	Na3.467Al3.45Fe.017Si14.533O36:10.922H2O + 13.868 H+ = 0.017 Fe+3 + 3.45 Al+3 + 3.467 Na+ + 14.533 SiO2 + 17.856 H2O
+	log_k		-7.1363
+	-delta_H	2.32824		kJ/mol
+#	deltafH		-4912.36	kcal/mol
+	-analytic	-3.4572e1 6.8377e-2 5.1962e4 -3.3426e1 -7.5586e6
+#	Range		0-300
+	-Vm		629.95 # Webmineral.com, density 2.15
+#	Extrapol	Cp integration
+#	Ref		89db 7
+
+Clinozoisite
+	Ca2Al3Si3O12(OH) + 13 H+ = 2 Ca+2 + 3 Al+3 + 3 SiO2 + 7 H2O
+	log_k		43.2569
+	-delta_H	-457.755	kJ/mol
+#	deltafH		-1643.78	kcal/mol
+	-analytic	-2.8690e1 -3.7056e-2 2.2770e4 3.7880 -2.5834e5
+#	Range		0-300
+	-Vm		136.2
+#	Extrapol	supcrt92
+#	Ref		HDN+78, SH88
+
+Co
+	Co + 2 H+ + 0.5 O2 = Co+2 + H2O
+	log_k		52.5307
+	-delta_H	-337.929	kJ/mol
+#	deltafH		0		kJ/mol
+	-analytic	-6.2703e1 -2.0172e-2 1.8888e4 2.3391e1 2.9474e2
+#	Range		0-300
+	-Vm		6.67 # thermo.com.V8.R6+.tdat
+#	Extrapol	Cp integration
+#	Ref		RHF79
+
+Co2SiO4
+	Co2SiO4 + 4 H+ = SiO2 + 2 Co+2 + 2 H2O
+	log_k		6.6808
+	-delta_H	-88.6924	kJ/mol
+#	deltafH		-353.011	kcal/mol
+	-analytic	-3.9978 -3.7985e-3 5.1554e3 -1.5033 -1.6100e5
+#	Range		0-300
+	-Vm		44.52 # thermo.com.V8.R6+.tdat
+#	Extrapol	Cp integration
+#	Ref		WEP+82
+
+CoCl2
+	CoCl2 = Co+2 + 2 Cl-
+	log_k		8.2641
+	-delta_H	-79.5949	kJ/mol
+#	deltafH		-312.722	kJ/mol
+	-analytic	-2.2386e2 -8.0936e-2 8.8631e3 9.1528e1 1.3837e2
+#	Range		0-300
+	-Vm		38.69 # thermo.com.V8.R6+.tdat
+#	Extrapol	Cp integration
+#	Ref		WEP+82
+
+CoCl2:2H2O
+	CoCl2:2H2O = Co+2 + 2 Cl- + 2 H2O
+        log_k		4.6661
+	-delta_H	-40.7876	kJ/mol
+#	deltafH		-923.206	kJ/mol
+        -analytic	-5.6411e1 -2.3390e-2 3.0519e3 2.3361e1 5.1845e1
+#  	Range		0-200
+	-Vm		66.61 # thermo.com.V8.R6+.tdat
+#	Extrapol	Constant H approx
+#	Ref		WEP+82
+
+CoCl2:6H2O
+	CoCl2:6H2O = Co+2 + 2 Cl- + 6 H2O
+	log_k		2.6033
+	-delta_H	8.32709		kJ/mol
+#	deltafH		-2115.67	kJ/mol
+	-analytic	-1.5066e2 -2.2132e-2 5.0591e3 5.7743e1 8.5962e1
+#	Range		0-200
+	-Vm		123.66 # thermo.com.V8.R6+.tdat
+#	Extrapol	Constant H approx
+#	Ref		WEP+82
+
+CoFe2O4
+	CoFe2O4 + 8 H+ = Co+2 + 2 Fe+3 + 4 H2O
+	log_k		0.8729
+	-delta_H	-160.674	kJ/mol
+#	deltafH		-272.466	kcal/mol
+	-analytic	-3.0149e2 -7.9159e-2 1.5683e4 1.1046e2 2.4480e2
+#	Range		0-300
+	-Vm		44 # thermo.com.V8.R6+.tdat
+#	Extrapol	Cp integration
+#	Ref		74nau/ryz
+
+CoO
+	CoO + 2 H+ = Co+2 + H2O
+	log_k		13.5553
+	-delta_H	-106.05		kJ/mol
+#	deltafH		-237.946	kJ/mol
+	-analytic	-8.4424e1 -1.9457e-2 7.8616e3 3.1281e1 1.2270e2
+#	Range		0-300
+	-Vm		11.64 # gfw/density
+#	Extrapol	Cp integration
+#	Ref		WEP+82
+
+CoS
+	CoS + H+ = Co+2 + HS-
+	log_k		-7.3740
+	-delta_H	10.1755		kJ/mol
+#	deltafH		-20.182		kcal/mol
+	-analytic	-1.5128e2 -4.8484e-2 2.9553e3 5.9983e1 4.6158e1
+#	Range		0-300
+	-Vm		22.91 # thermo.com.V8.R6+.tdat
+#	Extrapol	Cp integration
+#	Ref		74nau/ryz
+
+CoSO4
+	CoSO4 = Co+2 + SO4-2
+	log_k		2.8996
+	-delta_H	-79.7952	kJ/mol
+#	deltafH		-887.964	kJ/mol
+	-analytic	-1.9907e2 -7.7890e-2 7.7193e3 8.0525e1 1.2051e2
+#	Range		0-300
+	-Vm		41.78 # thermo.com.V8.R6+.tdat
+#	Extrapol	Cp integration
+#	Ref		WEP+82
+
+CoSO4:6H2O
+	CoSO4:6H2O = Co+2 + SO4-2 + 6 H2O
+	log_k		-2.3512
+	-delta_H	1.08483		kJ/mol
+#	deltafH		-2683.87	kJ/mol
+	-analytic	-2.5469e2 -7.3092e-2 6.6767e3 1.0172e2 1.0426e2
+#	Range		0-300
+	-Vm		130.30 # thermo.com.V8.R6+.tdat
+#	Extrapol	Cp integration
+#	Ref		WEP+82
+
+CoSO4:H2O
+	CoSO4:H2O = Co+2 + H2O + SO4-2
+	log_k		-1.2111
+	-delta_H	-52.6556	kJ/mol
+#	deltafH		-287.032	kcal/mol
+	-analytic	-1.0570e1 -1.6196e-2 1.7180e3 3.4000 2.9178e1
+#	Range		0-200
+	-Vm		56.26 # thermo.com.V8.R6+.tdat
+#	Extrapol	Cp integration
+#	Ref		74nau/ryz
+
+Coesite
+	SiO2 = SiO2
+	log_k		-3.1893
+	-delta_H	28.6144		kJ/mol
+#	deltafH		-216.614	kcal/mol
+	-analytic	-9.7312 9.1773e-3 4.2143e3 -7.8065e-1 -7.4905e5
+#	Range		0-350
+	-Vm		20.641
+#	Extrapol	supcrt92
+#	Ref		HDN+78
+
+Coffinite
+	USiO4 + 4 H+ = SiO2 + U+4 + 2 H2O
+	log_k		-8.0530
+	-delta_H	-49.2493	kJ/mol
+#	deltafH		-1991.33	kJ/mol
+	-analytic	2.3126e2 6.2389e-2 -4.6189e3 -9.7976e1 -7.8517e1
+#	Range		0-200
+	-Vm		46.12 # thermo.com.V8.R6+.tdat
+#	Extrapol	Constant H Approx
+#	Ref		92gre/fug
+
+Cordierite_anhyd
+	Mg2Al4Si5O18 + 16 H+ = 2 Mg+2 + 4 Al+3 + 5 SiO2 + 8 H2O
+	log_k		52.3035
+	-delta_H	-626.219	kJ/mol
+#	deltafH		-2183.2		kcal/mol
+	-analytic	2.6562 -2.3801e-2 3.5192e4 -1.9911e1 -1.0894e6
+#	Range		0-350
+	-Vm		233.22
+#	Extrapol	supcrt92
+#	Ref		HDN+78 differ by 3 log K at 0C, 0.8 log K at 350C
+
+Cordierite_hydr
+	Mg2Al4Si5O18:H2O + 16 H+ = 2 Mg+2 + 4 Al+3 + 5 SiO2 + 9 H2O
+	log_k		49.8235
+	-delta_H	-608.814	kJ/mol
+#	deltafH		-2255.68	kcal/mol
+	-analytic	-1.2985e2 -4.1335e-2 4.1566e4 2.7892e1 -1.4819e6
+#	Range		0-350
+	-Vm		241.22
+#	Extrapol	supcrt92
+#	Ref		HDN+78 differ by 3.4 log K at 0C, 0.8 log K at 350C
+
+Corundum
+	Al2O3 + 6 H+ = 2 Al+3 + 3 H2O
+	log_k		18.3121
+	-delta_H	-258.626	kJ/mol
+#	deltafH		-400.5		kcal/mol
+	-analytic	-1.4278e2 -7.8519e-2 1.3776e4 5.5881e1 2.1501e2
+#	Range		0-350
+	-Vm		25.575
+#	Extrapol	supcrt92
+#	Ref		HDN+78, 95pok/hel differ by 1 log K at 0C, 7 log K at 300C !! flag
+
+Covellite
+	CuS + H+ = Cu+2 + HS-
+	log_k		-22.8310
+	-delta_H	101.88		kJ/mol
+#	deltafH		-12.5		kcal/mol
+	-analytic	-1.6068e2 -4.9040e-2 -1.4234e3 6.3536e1 -2.2164e1
+#	Range		0-350
+	-Vm		20.42
+#	Extrapol	supcrt92
+#	Ref		HDN+78
+
+Cr
+	Cr + 3 H+ + 0.75 O2 = Cr+3 + 1.5 H2O
+	log_k		98.6784
+	-delta_H	-658.145	kJ/mol
+#	deltafH		0		kJ/mol
+	-analytic	-2.2488e1 -5.5886e-3 3.4288e4 3.1585 5.3503e2
+#	Range		0-300
+	-Vm		7.231 # thermo.com.V8.R6+.tdat
+#	Extrapol	Cp integration
+#	Ref		RHF79
+
+CrCl3
+	CrCl3 = Cr+3 + 3 Cl-
+	log_k		17.9728
+	-delta_H	-183.227	kJ/mol
+#	deltafH		-556.5		kJ/mol
+	-analytic	-2.6348e2 -9.5339e-2 1.4785e4 1.0517e2 2.3079e2
+#	Range		0-300
+	-Vm		57.38 # thermo.com.V8.R6+.tdat
+#	Extrapol	Cp integration
+#	Ref		WEP+82
+
+CrO2
+	CrO2 = 0.5 Cr+2 + 0.5 CrO4-2
+	log_k		-19.1332
+	-delta_H	85.9812		kJ/mol
+#	deltafH		-143		kcal/mol
+	-analytic	2.7763 -7.7698e-3 -5.2893e3 -7.4970e-1 -8.9821e1
+#	Range		0-200
+	-Vm		16.95 # thermo.com.V8.R6+.tdat
+#	Extrapol	Constant H approx
+#	Ref		76del/hal
+
+CrO3
+	CrO3 + H2O = CrO4-2 + 2 H+
+	log_k		-3.5221
+	-delta_H	-5.78647	kJ/mol
+#	deltafH		-140.9		kcal/mol
+	-analytic	-1.3262e2 -6.1411e-2 2.2083e3 5.6564e1 3.4497e1
+#	Range		0-300
+	-Vm		35.14 # thermo.com.V8.R6+.tdat
+#	Extrapol	Cp integration
+#	Ref		76del/hal
+
+CrS
+	CrS + H+ = Cr+2 + HS-
+	log_k		-0.6304
+	-delta_H	-26.15		kJ/mol
+#	deltafH		-31.9		kcal/mol
+	-analytic	-1.1134e2 -3.5954e-2 3.8744e3 4.3815e1 6.0490e1
+#	Range		0-300
+	-Vm		17.33 # thermo.com.V8.R6+.tdat
+#	Extrapol	Cp integration
+#	Ref		76del/hal
+
+Cristobalite(alpha)
+	SiO2 = SiO2
+	log_k		-3.4488
+	-delta_H	29.2043		kJ/mol
+#	deltafH		-216.755	kcal/mol
+	-analytic	-1.1936e1 9.0520e-3 4.3701e3 -1.1464e-1 -7.6568e5
+#	Range		0-350
+	-Vm		25.74
+#	Extrapol	supcrt92
+#	Ref		HDN+78
+
+Cristobalite(beta)
+	SiO2 = SiO2
+	log_k		-3.0053
+	-delta_H	24.6856		kJ/mol
+#	deltafH		-215.675	kcal/mol
+	-analytic	-4.7414 9.7567e-3 3.8831e3 -2.5830 -6.9636e5
+#	Range		0-350
+	-Vm		27.38
+#	Extrapol	supcrt92
+#	Ref		HDN+78
+
+Cronstedtite-7A
+	Fe2Fe2SiO5(OH)4 + 10 H+ = SiO2 + 2 Fe+2 + 2 Fe+3 + 7 H2O
+	log_k		16.2603
+	-delta_H	-244.266	kJ/mol
+#	deltafH		-697.413	kcal/mol
+	-analytic	-2.3783e2 -7.1026e-2 1.7752e4 8.7147e1 2.7707e2
+#	Range		0-300
+	-Vm		110.9 # HDN+78
+#	Extrapol	Cp integration
+#	Ref		78wol
+
+Cu
+	Cu + 2 H+ + 0.5 O2 = Cu+2 + H2O
+	log_k		31.5118
+	-delta_H	-214.083	kJ/mol
+#	deltafH		0		kcal/mol
+	-analytic	-7.0719e1 -2.0300e-2 1.2802e4 2.6401e1 1.9979e2
+#	Range		0-300
+	-Vm		7.113
+#	Extrapol	supcrt92
+#	Ref		HDN+78
+
+
+CuCl2
+	CuCl2 = Cu+2 + 2 Cl-
+	log_k		3.7308
+	-delta_H	-48.5965	kJ/mol
+#	deltafH		-219.874	kJ/mol
+	-analytic	-1.7803e1 -2.4432e-2 1.5729e3 9.5104 2.6716e1
+#	Range		0-200
+	-Vm		39.71 # thermo.com.V8.R6+.tdat
+#	Extrapol	Constant H approx
+#	Ref		WEP+82
+
+CuCr2O4
+	CuCr2O4 + 8 H+ = Cu+2 + 2 Cr+3 + 4 H2O
+	log_k		16.2174
+	-delta_H	-268.768	kJ/mol
+#	deltafH		-307.331	kcal/mol
+	-analytic	-1.8199e2 -1.0254e-2 2.0123e4 5.4062e1 3.4178e2
+#	Range		0-200
+	-Vm		42.74 # thermo.com.V8.R6+.tdat
+#	Extrapol	Constant H approx
+#	Ref		76del/hal
+
+Cuprite
+	Cu2O + 2 H+ = H2O + 2 Cu+
+	log_k		-1.9031
+	-delta_H	28.355		kJ/mol
+#	deltafH		-40.83		kcal/mol
+	-analytic	-8.6240e1 -1.1445e-2 1.7851e3 3.3041e1 2.7880e1
+#	Range		0-350
+	-Vm		23.437
+#	Extrapol	supcrt92
+#	Ref		HDN+78
+
+Daphnite-14A
+	Fe5AlAlSi3O10(OH)8 + 16 H+ = 2 Al+3 + 3 SiO2 + 5 Fe+2 + 12 H2O
+	log_k		52.2821
+	-delta_H	-517.561	kJ/mol
+#	deltafH		-1693.04	kcal/mol
+	-analytic	-1.5261e2 -6.1392e-2 2.8283e4 5.1788e1 4.4137e2
+#	Range		0-350
+	-Vm		213.42
+#	Extrapol	supcrt92
+#	Ref		HDN+78
+
+Daphnite-7A
+	Fe5AlAlSi3O10(OH)8 + 16 H+ = 2 Al+3 + 3 SiO2 + 5 Fe+2 + 12 H2O
+	log_k	55.6554
+	-delta_H	-532.326	kJ/mol
+#	deltafH		-1689.51	kcal/mol
+	-analytic	-1.6430e2 -6.3160e-2 2.9499e4 5.6442e1 4.6035e2
+#	Range		0-300
+	-Vm		221.2
+#	Extrapol	supcrt92
+#	Ref		HDN+78
+
+Dawsonite
+	NaAlCO3(OH)2 + 3 H+ = Al+3 + HCO3- + Na+ + 2 H2O
+	log_k		4.3464
+	-delta_H	-76.3549	kJ/mol
+#	deltafH		-1963.96	kJ/mol
+	-analytic	-1.1393e2 -2.3487e-2 7.1758e3 4.0900e1 1.2189e2
+#	Range		0-200
+	-Vm		59.50 # Webmineral.com
+#	Extrapol	Constant H approx
+#	Ref		RHF79
+
+Delafossite
+	CuFeO2 + 4 H+ = Cu+ + Fe+3 + 2 H2O
+	log_k		-6.4172
+	-delta_H	-18.6104	kJ/mol
+#	deltafH		-126.904	kcal/mol
+	-analytic	-1.5275e2 -3.5478e-2 5.1404e3 5.6437e1 8.0255e1
+#	Range		0-300
+	-Vm		27.52 # thermo.com.V8.R6+.tdat
+#	Extrapol	Cp integration
+#	Ref		74nau/ryz
+
+Diaspore
+	AlHO2 + 3 H+ = Al+3 + 2 H2O
+	log_k		7.1603
+	-delta_H	-110.42		kJ/mol
+#	deltafH		-238.924	kcal/mol
+	-analytic	-1.2618e2 -3.1671e-2 8.8737e3 4.5669e1 1.3850e2
+#	Range		0-225
+	-Vm		17.76
+#	Extrapol	supcrt92
+#	Ref		HDN+78, 95pok/hel
+
+Dicalcium_silicate
+	Ca2SiO4 + 4 H+ = SiO2 + 2 Ca+2 + 2 H2O
+	log_k		37.1725
+	-delta_H	-217.642	kJ/mol
+#	deltafH		-2317.9		kJ/mol
+	-analytic	-5.9723e1 -1.3682e-2 1.5461e4 2.1547e1 -3.7732e5
+#	Range		0-300
+	-Vm		59.11 # thermo.com.V8.R6+.tdat
+#	Extrapol	Cp integration
+#	Ref		WEP+82
+
+Diopside
+	CaMgSi2O6 + 4 H+ = Ca+2 + Mg+2 + 2 H2O + 2 SiO2
+	log_k		20.9643
+	-delta_H	-133.775	kJ/mol
+#	deltafH		-765.378	kcal/mol
+	-analytic	7.1240e1 1.5514e-2 8.1437e3 -3.0672e1 -5.6880e5
+#	Range		0-350
+	-Vm		66.09
+#	Extrapol	supcrt92
+#	Ref		HDN+78
+
+Dioptase
+	CuSiO2(OH)2 + 2 H+ = Cu+2 + SiO2 + 2 H2O
+	log_k		6.0773
+	-delta_H	-25.2205	kJ/mol
+#	deltafH		-1358.47	kJ/mol
+	-analytic	2.3913e2 6.2669e-2 -5.4030e3 -9.4420e1 -9.1834e1
+#	Range		0-200
+	-Vm		48.24 # thermo.com.V8.R6+.tdat
+#	Extrapol	Constant H approx
+#	Ref		87woo/gar
+
+Dolomite
+	CaMg(CO3)2 + 2 H+ = Ca+2 + Mg+2 + 2 HCO3-
+	log_k		2.5135
+	-delta_H	-59.9651	kJ/mol
+#	deltafH		-556.631	kcal/mol
+	-analytic	-3.1782e2 -9.8179e-2 1.0845e4 1.2657e2 1.6932e2
+#	Range		0-350
+	-Vm		64.365
+#	Extrapol	supcrt92
+#	Ref		HDN+78
+
+Dolomite-dis
+	CaMg(CO3)2 + 2 H+ = Ca+2 + Mg+2 + 2 HCO3-
+	log_k		4.0579
+	-delta_H	-72.2117	kJ/mol
+#	deltafH		-553.704	kcal/mol
+	-analytic	-3.1706e2 -9.7886e-2 1.1442e4 1.2604e2 1.7864e2
+#	Range		0-350
+	-Vm		64.39
+#	Extrapol	supcrt92
+#	Ref		HDN+78
+
+Dolomite-ord
+	CaMg(CO3)2 + 2 H+ = Ca+2 + Mg+2 + 2 HCO3-
+	log_k		2.5135
+	-delta_H	-59.9651	kJ/mol
+#	deltafH		-556.631	kcal/mol
+	-analytic	-3.1654e2 -9.7902e-2 1.0805e4 1.2607e2 1.6870e2
+#	Range		0-350
+	-Vm		64.34
+#	Extrapol	supcrt92
+#	Ref		HDN+78
+
+Enstatite
+	MgSiO3 + 2 H+ = H2O + Mg+2 + SiO2
+	log_k		11.3269
+	-delta_H	-82.7302	kJ/mol
+#	deltafH		-369.686	kcal/mol
+	-analytic	-4.9278e1 -3.2832e-3 9.5205e3 1.4437e1 -5.4324e5
+#	Range		0-350
+	-Vm		31.276
+#	Extrapol	supcrt92
+#	Ref		HDN+78
+
+Epidote
+	Ca2FeAl2Si3O12OH + 13 H+ = Fe+3 + 2 Al+3 + 2 Ca+2 + 3 SiO2 + 7 H2O
+	log_k		32.9296
+	-delta_H	-386.451	kJ/mol
+#	deltafH		-1543.99	kcal/mol
+	-analytic	-2.6187e1 -3.6436e-2 1.9351e4 3.3671 -3.0319e5
+#	Range		0-350
+	-Vm		139.2
+#	Extrapol	supcrt92
+#	Ref		HDN+78
+
+Epidote-ord
+	FeCa2Al2(OH)(SiO4)3 + 13 H+ = Fe+3 + 2 Al+3 + 2 Ca+2 + 3 SiO2 + 7 H2O
+	log_k		32.9296
+	-delta_H	-386.351	kJ/mol
+#	deltafH		-1544.02	kcal/mol
+	-analytic	1.9379e1 -3.2870e-2 1.5692e4 -1.1901e1 2.4485e2
+#	Range		0-350
+	-Vm		139.2
+#	Extrapol	supcrt92
+#	Ref		HDN+78
+
+Eskolaite
+	Cr2O3 + 2 H2O + 1.5 O2 = 2 CrO4-2 + 4 H+
+	log_k		-9.1306
+	-delta_H	-32.6877	kJ/mol
+#	deltafH		-1139.74	kJ/mol
+	-analytic	-2.0411e2 -1.2809e-1 2.2197e3 9.1186e1 3.4697e1
+#	Range		0-300
+	-Vm		29.09 # thermo.com.V8.R6+.tdat
+#	Extrapol	Cp integration
+#	Ref		WEP+82
+
+Ettringite
+	Ca6Al2(SO4)3(OH)12:26H2O + 12 H+ = 2 Al+3 + 3 SO4-2 + 6 Ca+2 + 38 H2O
+	log_k		62.5362
+	-delta_H	-382.451	kJ/mol
+#	deltafH		-4193		kcal/mol
+	-analytic	-1.0576e3 -1.1585e-1 5.9580e4 3.8585e2 1.0121e3
+#	Range		0-200
+	-Vm		697.28 # Webmineral.com
+#	Extrapol	Constant H approx
+#	Ref		82sar/bar
+
+Eu
+	Eu + 3 H+ + 0.75 O2 = Eu+3 + 1.5 H2O
+	log_k		165.1443
+	-delta_H	-1025.08	kJ/mol
+#	deltafH		0		kJ/mol
+	-analytic	-6.5749e1 -2.8921e-2 5.4018e4 2.3561e1 8.4292e2
+#	Range		0-300
+	-Vm		28.97 # thermo.com.V8.R6+.tdat
+#	Extrapol	Cp integration
+#	Ref		85rar 2
+
+Eu(OH)3
+	Eu(OH)3 + 3 H+ = Eu+3 + 3 H2O
+	log_k		15.3482
+	-delta_H	-126.897	kJ/mol
+#	deltafH		-1336.04	kJ/mol
+	-analytic	-6.3077e1 -6.1421e-3 8.7323e3 2.0595e1 1.4831e+2
+#	Range		0-200
+	-Vm		38.44 # thermo.com.V8.R6+.tdat
+#	Extrapol	Constant H approx
+#	Ref		87rar 2
+
+Eu2(SO4)3:8H2O
+	Eu2(SO4)3:8H2O = 2 Eu+3 + 3 SO4-2 + 8 H2O
+	log_k		-10.8524
+	-delta_H	-86.59		kJ/mol
+#	deltafH		-6139.77	kJ/mol
+	-analytic	-5.6582e1 -3.8846e-2 3.3821e3 1.8561e1 5.7452e1
+#	Range		0-200
+	-Vm		245.41 # thermo.com.V8.R6+.tdat
+#	Extrapol	Constant H approx
+#	Ref		85rar 2
+
+Eu2O3(cubic)
+	Eu2O3 + 6 H+ = 2 Eu+3 + 3 H2O
+	log_k		51.7818
+	-delta_H	-406.403	kJ/mol
+#	deltafH		-1661.96	kJ/mol
+	-analytic	-5.3469e1 -1.2554e-2 2.1925e4 1.4324e1 3.7233e2
+#	Range		0-200
+	-Vm		48.29 # thermo.com.V8.R6+.tdat
+#	Extrapol	Constant H approx
+#	Ref		85rar 2
+
+Eu2O3(monoclinic)
+	Eu2O3 + 6 H+ = 2 Eu+3 + 3 H2O
+        log_k		53.3936
+	-delta_H	-417.481	kJ/mol
+#	deltafH		-1650.88	kJ/mol
+	-analytic	-5.4022e1 -1.2627e-2 2.2508e4 1.4416e1 3.8224e2
+#	Range		0-200
+	-Vm		44.02 # thermo.com.V8.R6+.tdat
+#	Extrapol	Constant H approx
+#	Ref		85rar 2
+
+Eu3O4
+	Eu3O4 + 8 H+ = Eu+2 + 2 Eu+3 + 4 H2O
+        log_k		87.0369
+	-delta_H	-611.249	kJ/mol
+#	deltafH		-2270.56	kJ/mol
+	-analytic	-1.1829e2 -2.0354e-2 3.4981e4 3.8007e1 5.9407e2
+#	Range		0-200
+	-Vm		64.15 # thermo.com.V8.R6+.tdat
+#	Extrapol	Constant H approx
+#	Ref		85rar 2
+
+EuCl2
+	EuCl2 = Eu+2 + 2 Cl-
+	log_k		5.9230
+	-delta_H	-39.2617	kJ/mol
+#	deltafH		-822.5		kJ/mol
+	-analytic	-2.5741e1 -2.4956e-2 1.5713e3 1.3670e1 2.6691e1
+#	Range		0-200
+	-Vm		45.49 # thermo.com.V8.R6+.tdat
+#	Extrapol	Constant H approx
+#	Ref		87rar 2
+
+EuCl3
+	EuCl3 = Eu+3 + 3 Cl-
+	log_k		19.7149
+	-delta_H	-170.861	kJ/mol
+#	deltafH		-935.803	kJ/mol
+	-analytic	3.2865e1 -3.1877e-2 4.9792e3 -8.2294 8.4542e1
+#	Range		0-200
+	-Vm		52.83 # thermo.com.V8.R6+.tdat
+#	Extrapol	Constant H approx
+#	Ref		85rar 2
+
+EuCl3:6H2O
+	EuCl3:6H2O = Eu+3 + 3 Cl- + 6 H2O
+	log_k		4.9090
+	-delta_H	-40.0288	kJ/mol
+#	deltafH		-2781.66	kJ/mol
+	-analytic	-1.0987e2 -2.9851e-2 4.9991e3 4.3198e1 8.4930e1
+#	Range		0-200
+	-Vm		151.22 # thermo.com.V8.R6+.tdat
+#	Extrapol	Constant H approx
+#	Ref		85rar 2
+
+EuOCl
+	EuOCl + 2 H+ = Cl- + Eu+3 + H2O
+        log_k		15.6683
+	-delta_H	-147.173	kJ/mol
+#	deltafH		-911.17		kJ/mol
+	-analytic	-7.7446 -1.4960e-2 6.6242e3 2.2813 1.1249e2
+#	Range		0-200
+	-Vm		31.68 # thermo.com.V8.R6+.tdat
+#	Extrapol	Constant H approx
+#	Ref		87rar 2
+
+EuS
+	EuS + H+ = Eu+2 + HS-
+	log_k		14.9068
+	-delta_H	-96.4088	kJ/mol
+#	deltafH		-447.302	kJ/mol
+        -analytic	-4.1026e1 -1.5582e-2 5.7842e3 1.6639e1 9.8238e1
+#	Range		0-200
+	-Vm		32.03 # thermo.com.V8.R6+.tdat
+#	Extrapol	Constant H approx
+#	Ref		85rar 2
+
+EuSO4
+	EuSO4 = Eu+2 + SO4-2
+        log_k		-8.8449
+	-delta_H	33.873		kJ/mol
+#	deltafH		-1471.08	kJ/mol
+	-analytic	3.0262e-1 -1.7571e-2 -3.0392e3 2.5356 -5.1610e1
+#	Range		0-200
+	-Vm		49.71 # thermo.com.V8.R6+.tdat
+#	Extrapol	Constant H approx
+#	Ref		85rar 2
+
+Eucryptite
+	LiAlSiO4 + 4 H+ = Al+3 + Li+ + SiO2 + 2 H2O
+	log_k		13.6106
+	-delta_H	-141.818	kJ/mol
+#	deltafH		-2124.41	kJ/mol
+	-analytic	-2.2213 -8.2498e-3 6.4838e3 -1.4183 1.0117e2
+#	Range		0-300
+	-Vm		53.63 # thermo.com.V8.R6+.tdat
+#	Extrapol	Cp integration
+#	Ref		WEP+82
+
+Fayalite
+	Fe2SiO4 + 4 H+ = SiO2 + 2 Fe+2 + 2 H2O
+	log_k		19.1113
+	-delta_H	-152.256	kJ/mol
+#	deltafH		-354.119	kcal/mol
+	-analytic	1.3853e1 -3.5501e-3 7.1496e3 -6.8710e0 -6.3310e4
+#	Range		0-350
+	-Vm		46.39
+#	Extrapol	supcrt92
+#	Ref		HDN+78
+
+Fe
+	Fe + 2 H+ + 0.5 O2 = Fe+2 + H2O
+	log_k		59.0325
+	-delta_H	-372.029	kJ/mol
+#	deltafH		0		kcal/mol
+	-analytic	-6.2882e1 -2.0379e-2 2.0690e4 2.3673e1 3.2287e2
+#	Range		0-350
+	-Vm		7.092 # thermo.com.V8.R6+.tdat
+#	Extrapol	supcrt92
+#	Ref		RHF79
+
+Fe(OH)2
+	Fe(OH)2 + 2 H+ = Fe+2 + 2 H2O
+	log_k		13.9045
+	-delta_H	-95.4089	kJ/mol
+#	deltafH		-568.525	kJ/mol
+	-analytic	-8.6666e1 -1.8440e-2 7.5723e3 3.2597e1 1.1818e2
+#	Range		0-300
+	-Vm		26.43 # thermo.com.V8.R6+.tdat
+#	Extrapol	Cp integration
+#	Ref		WEP+82
+
+Fe(OH)3
+	Fe(OH)3 + 3 H+ = Fe+3 + 3 H2O
+	log_k		5.6556
+	-delta_H	-84.0824	kJ/mol
+#	deltafH		-823.013	kJ/mol
+        -analytic	-1.3316e2 -3.1284e-2 7.9753e3 4.9052e1 1.2449e2
+#	Range		0-300
+	-Vm		34.36 # thermo.com.V8.R6+.tdat
+#	Extrapol	Cp integration
+#	Ref		WEP+82
+
+Fe2(SO4)3
+	Fe2(SO4)3 = 2 Fe+3 + 3 SO4-2
+	log_k		3.2058
+	-delta_H	-250.806	kJ/mol
+#	deltafH		-2577.16	kJ/mol
+	-analytic	-5.8649e2 -2.3718e-1 2.2736e4 2.3601e2 3.5495e2
+#	Range		0-300
+	-Vm		130.77 # thermo.com.V8.R6+.tdat
+#	Extrapol	Cp integration
+#	Ref		RHF79	
+
+FeO
+	FeO + 2 H+ = Fe+2 + H2O
+	log_k		13.5318
+	-delta_H	-106.052	kJ/mol
+#	deltafH		-65.02		kcal/mol
+	-analytic	-7.8750e1 -1.8268e-2 7.6852e3 2.9074e1 1.1994e2
+#	Range		0-350
+	-Vm		12
+#	Extrapol	supcrt92
+#	Ref		HDN+78
+
+FeSO4
+	FeSO4 = Fe+2 + SO4-2
+	log_k		2.6565
+	-delta_H	-73.0878	kJ/mol
+#	deltafH		-928.771	kJ/mol
+	-analytic	-2.0794e2 -7.6891e-2 7.8705e3 8.3685e1 1.2287e2
+#	Range		0-300
+	-Vm		41.58 # thermo.com.V8.R6+.tdat
+#	Extrapol	Cp integration
+#	Ref		WEP+82
+
+Ferrite-Ca
+	CaFe2O4 + 8 H+ = Ca+2 + 2 Fe+3 + 4 H2O
+	log_k		21.5217
+	-delta_H	-264.738	kJ/mol
+#	deltafH		-363.494	kcal/mol
+        -analytic	-2.8472e2 -7.5870e-2 2.0688e4 1.0485e2 3.2289e2
+#	Range		0-300
+	-Vm		44.98 # thermo.com.V8.R6+.tdat
+#	Extrapol	Cp integration
+#	Ref		82sar/bar
+
+Ferrite-Cu
+	CuFe2O4 + 8 H+ = Cu+2 + 2 Fe+3 + 4 H2O
+	log_k		10.3160
+	-delta_H	-211.647	kJ/mol
+#	deltafH		-965.178	kJ/mol
+	-analytic	-3.1271e2 -7.9976e-2 1.8818e4 1.1466e2 2.9374e2
+#	Range		0-300
+	-Vm		44.53 # thermo.com.V8.R6+.tdat
+#	Extrapol	Cp integration
+#	Ref		WEP+82
+
+Ferrite-Dicalcium
+	Ca2Fe2O5 + 10 H+ = 2 Ca+2 + 2 Fe+3 + 5 H2O
+	log_k		56.8331
+	-delta_H	-475.261	kJ/mol
+#	deltafH		-2139.26	kJ/mol
+	-analytic	-3.6277e2 -9.5015e-2 3.3898e4 1.3506e2 5.2906e2
+#	Range		0-300
+	-Vm		67.18 # thermo.com.V8.R6+.tdat
+#	Extrapol	Cp integration
+#	Ref		RHF79
+
+Ferrite-Mg
+	MgFe2O4 + 8 H+ = Mg+2 + 2 Fe+3 + 4 H2O
+	log_k		21.0551
+	-delta_H	-280.056	kJ/mol
+#	deltafH		-1428.42	kJ/mol
+	-analytic	-2.8297e2 -7.4820e-2 2.1333e4 1.0295e2 3.3296e2
+#	Range		0-300
+	-Vm		44.57 # thermo.com.V8.R6+.tdat
+#	Extrapol	Cp integration
+#	Ref		RHF79
+
+Ferrite-Zn
+	ZnFe2O4 + 8 H+ = Zn+2 + 2 Fe+3 + 4 H2O
+	log_k		11.7342
+	-delta_H	-226.609	kJ/mol
+#	deltafH		-1169.29	kJ/mol
+	-analytic	-2.9809e2 -7.7263e-2 1.9067e4 1.0866e2 2.9761e2
+#	Range		0-300
+	-Vm		45.23 # thermo.com.V8.R6+.tdat
+#	Extrapol	Cp integration
+#	Ref		WEP+82
+
+Ferrosilite
+	FeSiO3 + 2 H+ = Fe+2 + H2O + SiO2
+	log_k		7.4471
+	-delta_H	-60.6011	kJ/mol
+#	deltafH		-285.658	kcal/mol
+	-analytic	9.0041 3.7917e-3 5.1625e3 -6.3009 -3.9565e5
+#	Range		0-350
+	-Vm		32.952
+#	Extrapol	supcrt92
+#	Ref		HDN+78
+
+Forsterite
+	Mg2SiO4 + 4 H+ =  SiO2 + 2 H2O + 2 Mg+2
+	log_k		27.8626
+	-delta_H	-205.614	kJ/mol
+#	deltafH		-520		kcal/mol
+	-analytic	-7.6195e1 -1.4013e-2 1.4763e4 2.5090e1 -3.0379e5
+#	Range		0-350
+	-Vm		43.79
+#	Extrapol	supcrt92
+#	Ref		HDN+78
+
+Foshagite
+	Ca4Si3O9(OH)2:0.5H2O + 8 H+ = 3 SiO2 + 4 Ca+2 + 5.5 H2O
+	log_k		65.9210
+	-delta_H	-359.839	kJ/mol
+#	deltafH		-1438.27	kcal/mol
+	-analytic	2.9983e1 5.5272e-3 2.3427e4 -1.3879e1 -8.9461e5
+#	Range		0-300
+	-Vm		154.23 # thermo.com.V8.R6+.tdat
+#	Extrapol	Cp integration
+#	Ref		82sar/bar
+
+
+Gd
+	Gd + 3 H+ + 0.75 O2 = Gd+3 + 1.5 H2O
+	log_k		180.7573
+	-delta_H	-1106.67	kJ/mol
+#	deltafH		0		kJ/mol
+	-analytic	-3.3949e2 -6.5698e-2 7.4278e4 1.2189e2 -9.7055e5
+#	Range		0-300
+	-Vm		19.89 # thermo.com.V8.R6+.tdat
+#	Extrapol	Cp integration
+#	Ref		RHF79
+
+Gehlenite
+	Ca2Al2SiO7 + 10 H+ = SiO2 + 2 Al+3 + 2 Ca+2 + 5 H2O
+	log_k		56.2997
+	-delta_H	-489.934	kJ/mol
+#	deltafH		-951.225	kcal/mol
+	-analytic	-2.1784e2 -6.7200e-2 2.9779e4 7.8488e1 4.6473e2
+#	Range		0-350
+	-Vm		90.24
+#	Extrapol	supcrt92
+#	Ref		HDN+78
+
+Gibbsite
+	Al(OH)3 + 3 H+ = Al+3 + 3 H2O
+	log_k		7.7560
+	-delta_H	-102.788	kJ/mol
+#	deltafH		-309.065	kcal/mol
+	-analytic	-1.1403e2 -3.6453e-2 7.7236e3 4.3134e1 1.2055e2
+#	Range		0-150
+	-Vm		31.956
+#	Extrapol	supcrt92
+#	Ref		HDN+78, 95pok/hel
+
+Goethite
+	FeOOH + 3 H+ = Fe+3 + 2 H2O
+	log_k		0.5345
+	-delta_H	-61.9291	kJ/mol
+#	deltafH		-559.328	kJ/mol
+	-analytic	-6.0331e1 -1.0847e-2 4.7759e3 1.9429e1 8.1122e1
+#	Range		0-200
+	-Vm		20.82
+#	Extrapol	supcrt92, Constant H approx
+#	Ref		Sho09, MLS+03, RHF79 match
+
+Greenalite
+	Fe3Si2O5(OH)4 + 6 H+ = 2 SiO2 + 3 Fe+2 + 5 H2O
+	log_k		22.6701
+	-delta_H	-165.297	kJ/mol
+#	deltafH		-787.778	kcal/mol
+	-analytic	-1.4187e1 -3.8377e-3 1.1710e4 1.6442 -4.8290e5
+#	Range		0-350
+	-Vm		115
+#	Extrapol	supcrt92
+#	Ref		HDN+78, 78wol, Wilson+06 match
+
+Grossular
+	Ca3Al2(SiO4)3 + 12 H+ = 2 Al+3 + 3 Ca+2 + 3 SiO2 + 6 H2O
+	log_k		51.9228
+	-delta_H	-432.006	kJ/mol
+#	deltafH		-1582.74	kcal/mol
+	-analytic	2.9389e1 -2.2478e-2 2.0323e4 -1.4624e1 -2.5674e5
+#	Range		0-350
+	-Vm		125.3
+#	Extrapol	supcrt92
+#	Ref		HDN+78
+
+Gypsum
+	CaSO4:2H2O = Ca+2 + SO4-2 + 2 H2O
+	log_k		-4.4823
+	-delta_H	-1.66746	kJ/mol
+#	deltafH		-2022.69	kJ/mol
+	-analytic	-2.4417e2 -8.3329e-2 5.5958e3 9.9301e1 8.7389e1
+#	Range		0-300
+	-Vm		74.69 # Marion+05
+#	Extrapol	Cp integration
+#	Ref		RHF79
+
+Gyrolite
+	Ca2Si3O7(OH)2:1.5H2O + 4 H+ = 2 Ca+2 + 3 SiO2 + 4.5 H2O
+	log_k		22.9099
+	-delta_H	-82.862		kJ/mol
+#	deltafH		-1176.55	kcal/mol
+	-analytic	-2.4416e1 1.4646e-2 1.6181e4 2.3723 -1.5369e6
+#	-Range		0-300
+	-Vm		136.85 # thermo.com.V8.R6+.tdat
+#	Extrapol	Cp integration
+#	Ref		82sar/bar
+
+Halite
+	NaCl = Cl- + Na+
+	log_k		1.5855
+	-delta_H	3.7405		kJ/mol
+#	deltafH		-98.26		kcal/mol
+	-analytic	-1.0163e2 -3.4761e-2 2.2796e3 4.2802e1 3.5602e1
+#	Range		0-350
+	-Vm		27.015
+#	Extrapol	supcrt92
+#	Ref		HDN+78
+
+Hatrurite
+	Ca3SiO5 + 6 H+ = SiO2 + 3 Ca+2 + 3 H2O
+	log_k		73.4056
+	-delta_H	-434.684	kJ/mol
+#	deltafH		-700.234	kcal/mol
+	-analytic	-4.5448e1 -1.9998e-2 2.3800e4 1.8494e1 -7.3385e4
+#	Range		0-300
+	-Vm		75.60 # thermo.com.V8.R6+.tdat
+#	Extrapol	Cp integration
+#	Ref		82sar/bar
+
+Hausmannite
+	Mn3O4 + 8 H+ = Mn+2 + 2 Mn+3 + 4 H2O
+	log_k		10.1598
+	-delta_H	-268.121	kJ/mol
+#	deltafH		-1387.83	kJ/mol
+	-analytic	-2.0600e2 -2.2214e-2 2.0160e4 6.2700e1 3.1464e2
+#	Range		0-300
+	-Vm		48.07 # Webmineral.com
+#	Extrapol	Cp integration
+#	Ref		RHF79
+
+Heazlewoodite
+	Ni3S2 + 4 H+ + 0.5 O2 = H2O + 2 HS- + 3 Ni+2
+	log_k		28.2477
+	-delta_H	-270.897	kJ/mol
+#	deltafH		-203.012	kJ/mol
+	-analytic	-3.5439e2 -1.1740e-1 2.1811e4 1.3919e2 3.4044e2
+#	Range		0-300
+	-Vm		40.95 # thermo.com.V8.R6+.tdat
+#	Extrapol	Cp integration
+#	Ref		WEP+82
+
+Hedenbergite
+	CaFe(SiO3)2 + 4 H+ = Ca+2 + Fe+2 + 2 H2O + 2 SiO2
+	log_k		19.6060
+	-delta_H	-124.507	kJ/mol
+#	deltafH		-678.276	kcal/mol
+	-analytic	-1.9473e1 1.5288e-3 1.2910e4 2.1729 -9.0058e5
+#	Range		0-350
+	-Vm		68.27
+#	Extrapol	supcrt92
+#	Ref		HDN+78
+
+Hematite
+	Fe2O3 + 6 H+ = 2 Fe+3 + 3 H2O
+	log_k		0.1086
+	-delta_H	-129.415	kJ/mol
+#	deltafH		-197.72		kcal/mol
+	-analytic	-2.2015e2 -6.0290e-2 1.1812e4 8.0253e1 1.8438e2
+#	Range		0-350
+	-Vm		30.274
+#	Extrapol	supcrt92
+#	Ref		HDN+78
+
+Hercynite
+	FeAl2O4 + 8 H+ = Fe+2 + 2 Al+3 + 4 H2O
+	log_k		28.8484
+	-delta_H	-345.961	kJ/mol
+#	deltafH		-1966.45	kJ/mol
+	-analytic	-3.1848e2 -7.9501e-2 2.5892e4 1.1483e2 4.0412e2
+#	Range		0-300
+	-Vm		40.75 # thermo.com.V8.R6+.tdat
+#	Extrapol	Cp integration
+#	Ref		RHF79
+
+Hillebrandite
+	Ca2SiO3(OH)2:0.17H2O + 4 H+ = SiO2 + 2 Ca+2 + 3.17 H2O
+	log_k		36.8190
+	-delta_H	-203.074	kJ/mol
+#	deltafH		-637.404	kcal/mol
+	-analytic	-1.9360e1 -7.5176e-3 1.1947e4 8.0558 -1.4504e5
+#	Range		0-300
+	-Vm		71.79 # thermo.com.V8.R6+.tdat
+#	Extrapol	Cp integration
+#	Ref		82sar/bar
+
+Huntite
+	CaMg3(CO3)4 + 4 H+ = Ca+2 + 3 Mg+2 + 4 HCO3-
+	log_k		10.3010
+	-delta_H	-171.096	kJ/mol
+#	deltafH		-1082.6		kcal/mol
+	-analytic	-6.5e2 -1.9671e-1 2.4815e4 2.5688e2 3.8740e2
+#	Range		0-350
+	-Vm		122.9
+#	Extrapol	supcrt92
+#	Ref		HDN+78
+
+Hydromagnesite
+	Mg5(CO3)4(OH)2:4H2O + 6 H+ = 4 HCO3- + 5 Mg+2 + 6 H2O
+	log_k		30.8539
+	-delta_H	-289.696	kJ/mol
+#	deltafH		-1557.09	kcal/mol
+	-analytic	-7.9288e2 -2.1448e-1 3.6749e4 3.0888e2 5.7367e2
+#	Range		0-350
+	-Vm		208.8
+#	Extrapol	supcrt92
+#	Ref		HDN+78
+
+Hydrophilite
+	CaCl2 = Ca+2 + 2 Cl-
+	log_k		11.7916
+	-delta_H	-81.4545	kJ/mol
+#	deltafH		-795.788	kJ/mol
+	-analytic	-2.2278e2 -8.1414e-2 9.0298e3 9.2349e1 1.4097e2
+#	Range		0-300
+	-Vm		49.99 # Webmineral.com
+#	Extrapol	Cp integration
+#	Ref		RHF79
+
+Hydroxyapatite
+	Ca5(OH)(PO4)3 + 4 H+ = H2O + 3 HPO4-2 + 5 Ca+2
+	log_k		-3.0746
+	-delta_H	-191.982	kJ/mol
+#	deltafH		-6685.52	kJ/mol
+	-analytic	-8.5221e2 -2.9430e-1 2.8125e4 3.4044e2 4.3911e2
+#	Range		0-300
+	-Vm		128.9
+#	Extrapol	Cp integration
+#	Ref		RHF79
+
+Ice
+	H2O = H2O
+	log_k		0.1387
+	-delta_H	6.74879		kJ/mol
+#	deltafH		-69.93		kcal/mol
+	-analytic	-2.3260e1 4.7948e-4 7.7351e2 8.3499 1.3143e1
+#	Range		0-200
+	-Vm		19.635 # thermo.com.V8.R6+.tdat
+#	Extrapol	Constant H approx
+#	Ref		87kee/rup
+
+Ilmenite
+	FeTiO3 + 2 H+ + H2O = Fe+2 + Ti(OH)4
+	log_k		0.9046
+#	deltafH		-1236.65	kJ/mol
+	-Vm		32.15 # Webmineral.com
+#	Ref		RHF79
+
+Jadeite
+	NaAl(SiO3)2 + 4 H+ = Al+3 + Na+ + 2 H2O + 2 SiO2
+	log_k		8.3888
+	-delta_H	-84.4415	kJ/mol
+#	deltafH		-722.116	kcal/mol
+	-analytic	1.5934 5.0757e-3 9.5602e3 -7.0164 -8.4454e5
+#	Range		0-350
+	-Vm		60.4
+#	Extrapol	supcrt92
+#	Ref		HDN+78
+
+Jarosite
+	KFe3(SO4)2(OH)6 + 6 H+ = K+ + 2 SO4-2 + 3 Fe+3 + 6 H2O
+	log_k		-9.3706
+	-delta_H	-191.343	kJ/mol
+#	deltafH		-894.79		kcal/mol
+	-analytic	-1.0813e2 -5.0381e-2 9.6893e3 3.2832e1 1.6457e2
+#	Range		0-200
+	-Vm		162.07 # Webmineral.com
+#	Extrapol	Constant H approx
+#	Ref		75kas/bor
+
+K
+	K + H+ + 0.25 O2 = 0.5 H2O + K+
+	log_k		70.9861
+	-delta_H	-392.055	kJ/mol
+#	deltafH		0		kJ/mol
+	-analytic	-3.1102e1 -1.0003e-2 2.1338e4 1.3534e1 3.3296e2
+#	Range		0-300
+	-Vm		45.94 # Webelements.com
+#	Extrapol	Cp integration
+#	Ref		CWM89
+
+K-Feldspar
+	KAlSi3O8 + 4 H+ = Al+3 + K+ + 2 H2O + 3 SiO2
+	log_k		-0.2753
+	-delta_H	-23.9408	kJ/mol
+#	deltafH		-949.188	kcal/mol
+	-analytic	-1.0684 1.3111e-2 1.1671e4 -9.9129 -1.5855e6
+#	Range		0-350
+	-Vm		108.87
+#	Extrapol	supcrt92
+#	Ref		HDN+78
+
+K2O
+	K2O + 2 H+ = H2O + 2 K+
+	log_k		84.0405
+	-delta_H	-427.006	kJ/mol
+#	deltafH		-86.8		kcal/mol
+	-analytic	-1.8283e1 -5.2255e-3 2.3184e4 1.0553e1 3.6177e2
+#	Range		0-350
+	-Vm		40.085 # gfw/density
+#	Extrapol	supcrt92
+#	Ref		HDN+78
+
+KAl(SO4)2
+	KAl(SO4)2 = Al+3 + K+ + 2 SO4-2
+	log_k		3.3647
+	-delta_H	-139.485	kJ/mol
+#	deltafH		-2470.29	kJ/mol
+	-analytic	-4.2785e2 -1.6303e-1 1.5311e4 1.7312e2 2.3904e2
+#	Range		0-300
+	-Vm		146.71 # gfw/density
+#	Extrapol	Cp integration
+#	Ref		RHF79
+
+Kalsilite
+	KAlSiO4 + 4 H+ = Al+3 + K+ + SiO2 + 2 H2O
+	log_k		10.8987
+	-delta_H	-108.583	kJ/mol
+#	deltafH		-509.408	kcal/mol
+	-analytic	-6.7595 -7.4301e-3 6.5380e3 1.8999e-1 -2.2880e5
+#	Range		0-350
+	-Vm		59.89
+#	Extrapol	supcrt92
+#	Ref		HDN+78
+
+Kaolinite
+	Al2Si2O5(OH)4 + 6 H+ = 2 Al+3 + 2 SiO2 + 5 H2O
+	log_k		6.8101
+	-delta_H	-151.779	kJ/mol
+#	deltafH		-982.221	kcal/mol
+	-analytic	1.6835e1 -7.8939e-3 7.7636e3 -1.2190e1 -3.2354e5
+#	Range		0-350
+	-Vm		99.52
+#	Extrapol	supcrt92
+#	Ref		HDN+78 differ by 1.6 log K at 0C, 0.4 log K at 350C
+
+KerogenC128
+	C128H68O7 + 141.5 O2 = 128 CO2 + 34 H2O
+	log_k		10740.654
+	-delta_H	-14623.902	kcal/mol
+	-analytic	23405.37 -54.726 0 0 0 0.041
+#	Range		0-350
+	-Vm		1320.7
+#	Extrapol	supcrt92
+#	Ref		RH98, Hel+09
+
+KerogenC292
+	C292H288O12 + 358 O2 = 292 CO2 + 144 H2O
+	log_k		27153.69
+	-delta_H	-36994.127	kcal/mol
+	-analytic	59184.26 -138.37 0 0 0 0.10
+#	Range		0-350
+	-Vm		3398.2
+#	Extrapol	supcrt92
+#	Ref		RH98, Hel+09
+
+KerogenC515
+	C515H596O72 + 628 O2 = 515 CO2 + 298 H2O
+	log_k		48112.16
+	-delta_H 	-65346.703	kcal/mol
+	-analytic	104660.55 -244.27 0 0 0 0.183
+#	Range		0-350
+	-Vm		6989.3
+#	Extrapol	supcrt92
+#	Ref		RH98, Hel+09
+
+Kyanite
+	Al2SiO5 + 6 H+ = SiO2 + 2 Al+3 + 3 H2O
+	log_k		15.6740
+	-delta_H	-230.919	kJ/mol
+#	deltafH		-616.897	kcal/mol
+	-analytic	-7.3335e1 -3.2853e-2 1.2166e4 2.3412e1 1.8986e2
+#	Range		0-175
+	-Vm		44.09
+#	Extrapol	supcrt92
+#	Ref		HDN+78
+
+Larnite
+	Ca2SiO4 + 4 H+ = SiO2 + 2 Ca+2 + 2 H2O
+	log_k		38.4665
+	-delta_H	-227.061	kJ/mol
+#	deltafH		-551.74		kcal/mol
+	-analytic	2.6900e1 -2.1833e-3 1.0900e4 -9.5257 -7.2537e4
+#	Range		0-300
+	-Vm		51.6 # HDN+78
+#	Extrapol	Cp integration
+#	Ref		82sar/bar
+
+Laumontite
+	CaAl2Si4O12:4H2O + 8 H+ = Ca+2 + 2 Al+3 + 4 SiO2 + 8 H2O
+	log_k		13.6667
+	-delta_H	-184.657	kJ/mol
+#	deltafH		-1728.66	kcal/mol
+	-analytic	1.1904 8.1763e-3 1.9005e4 -1.4561e1 -1.5851e6
+#	Range		0-350
+	-Vm		207.55
+#	Extrapol	supcrt92
+#	Ref		HDN+78 differ by 1.7 log K at 0C, 0.1 log K at 350C
+
+Lawrencite
+	FeCl2 = Fe+2 + 2 Cl-
+	log_k		9.0945
+	-delta_H	-84.7665	kJ/mol
+#	deltafH		-341.65		kJ/mol
+	-analytic	-2.2798e2 -8.1819e-2 9.2620e3 9.3097e1 1.4459e2
+#	Range		0-300
+	-Vm		40.31 # Webmineral.com
+#	Extrapol	Cp integration
+#	Ref		RHF79
+
+Lawsonite
+	CaAl2Si2O7(OH)2:H2O + 8 H+ = Ca+2 + 2 Al+3 + 2 SiO2 + 6 H2O
+	log_k		22.2132
+	-delta_H	-244.806	kJ/mol
+#	deltafH		-1158.1		kcal/mol
+	-analytic	1.3995e1 -1.7668e-2 1.0119e4 -8.3100 1.5789e2
+#	Range		0-350
+	-Vm		101.32
+#	Extrapol	supcrt92
+#	Ref		HDN+78
+
+Li
+	Li + H+ +0.25 O2 = 0.5 H2O + Li+
+	log_k		72.7622
+	-delta_H	-418.339	kJ/mol
+#	deltafH		0		kJ/mol
+	-analytic	-1.0227e2 -1.8118e-2 2.6262e4 3.8056e1 -1.6166e5
+#	Range		0-300
+	-Vm		13.017 # thermo.com.V8.R6+.tdat
+#	Extrapol	Cp integration
+#	Ref		CWM89
+
+Lime
+	CaO + 2 H+ = Ca+2 + H2O
+	log_k		32.5761
+	-delta_H	-193.832	kJ/mol
+#	deltafH		-151.79		kcal/mol
+	-analytic	-7.2686e1 -1.7654e-2 1.2199e4 2.8128e1 1.9037e2
+#	Range		0-350
+	-Vm		16.764
+#	Extrapol	supcrt92
+#	Ref		HDN+78
+
+Linnaeite
+	Co3S4 + 4 H+ = Co+2 + 2 Co+3 + 4 HS-
+	log_k		-106.9017
+	-delta_H	420.534		kJ/mol
+#	deltafH		-85.81		kcal/mol
+	-analytic	-6.0034e2 -2.0179e-1 -9.2145e3 2.3618e2 -1.4361e2
+#	Range		0-300
+	-Vm		63.55 # Webmineral.com
+#	Extrapol	Cp integration
+#	Ref		78vau/cra
+
+Lizardite
+	Mg3Si2O5(OH)4 + 6 H+ = 2 SiO2 + 3 Mg+2 + 5 H2O
+	log_k		30.560
+	-analytic	7.886e1 -2.108e-1 0 0 0 1.637e-4
+#	Range		0-300
+	-Vm		107.31
+#	Extrapol	supcrt92
+#	Ref		Wilson+06
+
+Lopezite
+	K2Cr2O7 + H2O =  2 CrO4-2 + 2 H+ + 2 K+
+	log_k		-17.4366
+	-delta_H	81.9227		kJ/mol
+#	deltafH		-493.003	kcal/mol
+	-analytic	7.8359e1 -2.2908e-2 -9.3812e3 -2.3245e1 -1.5933e2
+#	Range		0-200
+	-Vm		109.93 # thermo.com.V8.R6+.tdat
+#	Extrapol	Constant H Approx
+#	Ref		76del/hal
+
+Magnesiochromite
+	MgCr2O4 + 8 H+ = Mg+2 + 2 Cr+3 + 4 H2O
+	log_k		21.6927
+	-delta_H	-302.689	kJ/mol
+#	deltafH		-1783.6		kJ/mol
+	-analytic	-1.7376e2 -8.7429e-3 2.1600e4 5.0762e1 3.6685e2
+#	Range		0-200
+	-Vm		43.564 # thermo.com.V8.R6+.tdat
+#	Extrapol	Constant H Approx
+#	Ref		WEP+82
+
+Magnesite
+	MgCO3 + H+ = HCO3- + Mg+2
+	log_k		2.2936
+	-delta_H	-44.4968	kJ/mol
+#	deltafH		-265.63		kcal/mol
+	-analytic	-1.6665e2 -4.9469e-2 6.4344e3 6.5506e1 1.0045e2
+#	Range		0-350
+	-Vm		28.018
+#	Extrapol	supcrt92
+#	Ref		HDN+78
+
+Magnetite
+	Fe3O4 + 8 H+ = Fe+2 + 2 Fe+3 + 4 H2O
+	log_k		10.4724
+	-delta_H	-216.597	kJ/mol
+#	deltafH		-267.25		kcal/mol
+	-analytic	-3.0510e2 -7.9919e-2 1.8709e4 1.1178e2 2.9203e2
+#	Range		0-350
+	-Vm		44.524
+#	Extrapol	supcrt92
+#	Ref		HDN+78
+
+Malachite
+	Cu2CO3(OH)2 + 3 H+ = HCO3- + 2 Cu+2 + 2 H2O
+	log_k		5.9399
+	-delta_H	-76.2827	kJ/mol
+#	deltafH		-251.9		kcal/mol
+	-analytic	-2.7189e2 -6.9454e-2 1.1451e4 1.0511e2 1.7877e2
+#	Range		0-350
+	-Vm		54.86
+#	Extrapol	supcrt92
+#	Ref		HDN+78
+
+Manganosite
+	MnO + 2 H+ = H2O + Mn+2
+	log_k		17.9240
+	-delta_H	-121.215	kJ/mol
+#	deltafH		-92.07		kcal/mol
+	-analytic	-8.4114e1 -1.8490e-2 8.7792e3 3.1561e1 1.3702e2
+#	Range		0-350
+	-Vm		13.221
+#	Extrapol	supcrt92
+#	Ref		HDN+78
+
+Margarite
+	CaAl4Si2O10(OH)2 + 14 H+ = Ca+2 + 2 SiO2 + 4 Al+3 + 8 H2O
+	log_k		41.0658
+	-delta_H	-522.192	kJ/mol
+#	deltafH		-1485.8		kcal/mol
+	-analytic	-2.3138e2 -8.2788e-2 3.0154e4 7.9148e1 4.7060e2
+#	Range		0-350
+	-Vm		129.4
+#	Extrapol	supcrt92
+#	Ref		HDN+78 differ by 3.3 log K at 0C, 1.1 log K at 350C
+
+Maximum_Microcline
+	KAlSi3O8 + 4 H+ = Al+3 + K+ + 2 H2O + 3 SiO2
+	log_k		-0.2753
+	-delta_H	-23.9408	kJ/mol
+#	deltafH		-949.188	kcal/mol
+	-analytic	-9.4387 1.3561e-2 1.2656e4 -7.4925 -1.6795e6
+#	Range		0-350
+	-Vm		108.741
+#	Extrapol	supcrt92
+#	Ref		HDN+78
+
+Mayenite
+	Ca12Al14O33 + 66 H+ = 12 Ca+2 + 14 Al+3 + 33 H2O
+	log_k		494.2199
+	-delta_H	-4056.77	kJ/mol
+#	deltafH		-4644		kcal/mol
+	-analytic	-1.4778e3 -2.9898e-1 2.4918e5 4.9518e2 4.2319e3
+#	Range		0-200
+	-Vm		517.41 # thermo.com.V8.R6+.tdat
+#	Extrapol	Constant H approx
+#	Ref		82sar/bar
+
+Melanterite
+	FeSO4:7H2O = Fe+2 + SO4-2 + 7 H2O
+	log_k		-2.3490
+	-delta_H	11.7509		kJ/mol
+#	deltafH		-3014.48	kJ/mol
+	-analytic	-2.6230e2 -7.2469e-2 6.5854e3 1.0484e2 1.0284e2
+#	Range		0-300
+	-Vm		146.48 # Marion+08
+#	Extrapol	Cp integration
+#	Ref		RHF79
+
+Merwinite
+	MgCa3(SiO4)2 + 8 H+ = Mg+2 + 2 SiO2 + 3 Ca+2 + 4 H2O
+	log_k		68.5140
+	-delta_H	-430.069	kJ/mol
+#	deltafH		-1090.8		kcal/mol
+	-analytic	-2.2524e2 -4.2525e-2 3.5619e4 7.9984e1 -9.8259e5
+#	Range		0-350
+	-Vm		104.4
+#	Extrapol	supcrt92
+#	Ref		HDN+78
+
+Mesolite
+	Na.676Ca.657Al1.99Si3.01O10:2.647H2O + 7.96 H+ = 0.657 Ca+2 + 0.676 Na+ + 1.99 Al+3 + 3.01 SiO2 + 6.627 H2O
+	log_k		13.6191
+	-delta_H	-179.744	kJ/mol
+#	deltafH		-5947.05	kJ/mol
+	-analytic	7.1993 5.9356e-3 1.4717e4 -1.3627e1 -9.8863e5
+#	Range		0-300
+	-Vm		171.2 # thermo.com.V8.R6+.tdat
+#	Extrapol	Cp integration
+#	Ref		89db 6
+
+Mg
+	Mg + 2 H+ + 0.5 O2 = H2O + Mg+2
+	log_k		122.5365
+	-delta_H	-745.731	kJ/mol
+#	deltafH		0		kJ/mol
+	-analytic	-6.5988e1 -1.9356e-2 4.0318e4 2.3862e1 6.2914e2
+#	Range		0-300
+	-Vm		13.996 # thermo.com.V8.R6+.tdat
+#	Extrapol	Cp integration
+#	Ref		CWM89
+
+MgOHCl
+	MgOHCl + H+ = Cl- + H2O + Mg+2
+	log_k		15.9138
+	-delta_H	-118.897	kJ/mol
+#	deltafH		-191.2		kcal/mol
+	-analytic	-1.6614e2 -4.9715e-2 1.0311e4 6.5578e1 1.6093e2
+#	Range		0-300
+	-Vm		33.23 # thermo.com.V8.R6+.tdat
+#	Extrapol	Cp integration
+#	Ref		73bar/kna
+
+MgSO4
+	MgSO4 = Mg+2 + SO4-2
+	log_k		4.8781
+	-delta_H	-90.6421	kJ/mol
+#	deltafH		-1284.92	kJ/mol
+	-analytic	-2.2439e2 -7.9688e-2 9.3058e3 8.9622e1 1.4527e2
+#	Range		0-300
+	-Vm		45.25 # thermo.com.V8.R6+.tdat
+#	Extrapol	Cp integration
+#	Ref		WEP+82
+
+Millerite
+	NiS + H+ = HS- + Ni+2
+	log_k		-8.0345
+	-delta_H	12.089		kJ/mol
+#	deltafH		-82.171		kJ/mol
+	-analytic	-1.4848e2 -4.8834e-2 2.6981e3 5.8976e1 4.2145e1
+#	Range		0-300
+	-Vm		16.89 # thermo.com.V8.R6+.tdat
+#	Extrapol	Cp integration
+#	Ref		WEP+82
+
+Minnesotaite
+	Fe3Si4O10(OH)2 + 6 H+ = 3 Fe+2 + 4 H2O + 4 SiO2
+	log_k		13.9805
+	-delta_H	-105.211	kJ/mol
+#	deltafH		-1153.37	kcal/mol
+	-analytic	-1.8812e1 1.7261e-2 1.9804e4 -6.4410 -2.0433e6
+#	Range		0-300
+	-Vm		147.86 # HDN+78
+#	Extrapol	Cp integration
+#	Ref		78wol, Wilson+06 differ by 2.6 log K at 0C, 1.6 log K at 350C
+
+Mirabilite
+	Na2SO4:10H2O = SO4-2 + 2 Na+ + 10 H2O
+	log_k		-1.1398
+	-delta_H	79.4128		kJ/mol
+#	deltafH		-4328		kJ/mol
+	-analytic	-2.1877e2 -3.6692e-3 5.9214e3 8.0361e1 1.0063e2
+#	Range		0-200
+	-Vm		219.80 # thermo.com.V8.R6+.tdat
+#	Extrapol	Constant H approx
+#	Ref		RHF79
+
+Mn
+	Mn + 2 H+ + 0.5 O2 = H2O + Mn+2
+	log_k		82.9505
+	-delta_H	-500.369	kJ/mol
+#	deltafH		0		kJ/mol
+	-analytic	-6.5558e1 -2.0429e-2 2.7571e4 2.5098e1 4.3024e2
+#	Range		0-300
+	-Vm		7.354 # thermo.com.V8.R6+.tdat
+#	Extrapol	Cp integration
+#	Ref		RHF79
+
+Mn(OH)2(am)
+	Mn(OH)2 + 2 H+ = Mn+2 + 2 H2O
+	log_k		15.3102
+	-delta_H	-97.1779	kJ/mol
+#	deltafH		-695.096	kJ/mol
+	-analytic	-7.8518e1 -7.5357e-3 8.0198e3 2.7955e1 1.3621e2
+#	Range		0-200
+	-Vm		22.36 # thermo.com.V8.R6+.tdat
+#	Extrapol	Constant H approx
+#	Ref		WEP+82
+
+MnCl2:2H2O
+	MnCl2:2H2O = Mn+2 + 2 Cl- + 2 H2O
+	log_k		4.0067
+	-delta_H	-34.4222	kJ/mol
+#	deltafH		-1092.01	kJ/mol
+	-analytic	-6.2823e1 -2.3959e-2 2.9931e3 2.5834e1 5.0850e1
+#	Range		0-200
+	-Vm		71.12 # thermo.com.V8.R6+.tdat
+#	Extrapol	Constant H approx
+#	Ref		WEP+82
+
+MnCl2:4H2O
+	MnCl2:4H2O = Mn+2 + 2 Cl- + 4 H2O
+	log_k		2.7563
+	-delta_H	-10.7019	kJ/mol
+#	deltafH		-1687.41	kJ/mol
+	-analytic	-1.1049e2 -2.3376e-2 4.0458e3 4.3097e1 6.8742e1
+#	Range		0-200
+	-Vm		98.46 # thermo.com.V8.R6+.tdat
+#	Extrapol	Constant H approx
+#	Ref		WEP+82
+
+MnCl2:H2O
+	MnCl2:H2O = H2O + Mn+2 + 2 Cl-
+	log_k		5.5517
+	-delta_H	-50.8019	kJ/mol
+#	deltafH		-789.793	kJ/mol
+	-analytic	-4.5051e1 -2.5923e-2 2.8739e3 1.9674e1 4.8818e1
+#	Range		0-200
+	-Vm		42.27 # gfw/density
+#	Extrapol	Constant H approx
+#	Ref		WEP+82
+
+MnSO4
+	MnSO4 = Mn+2 + SO4-2
+	log_k		2.6561
+	-delta_H	-64.8718	kJ/mol
+#	deltafH		-1065.33	kJ/mol
+	-analytic	-2.3088e2 -8.2694e-2 8.1653e3 9.3256e1 1.2748e2
+#	Range		0-300
+	-Vm		46.46 # gfw/density
+#	Extrapol	Cp integration
+#	Ref		RHF79
+
+Mo
+	Mo + 1.5 O2 + H2O = MoO4-2 + 2 H+
+	log_k		109.3230
+	-delta_H	-693.845	kJ/mol
+#	deltafH		0		kJ/mol
+	-analytic	-2.0021e2 -8.3006e-2 4.1629e4 8.0219e1 -3.4570e5
+#	Range		0-300
+	-Vm		9.387 # thermo.com.V8.R6+.tdat
+#	Extrapol	Cp integration
+#	Ref		RHF79
+
+Molysite
+	FeCl3 = Fe+3 + 3 Cl-
+	log_k		13.5517
+	-delta_H	-151.579	kJ/mol
+#	deltafH		-399.24		kJ/mol
+	-analytic	-3.1810e2 -1.2357e-1 1.3860e4 1.3010e2 2.1637e2
+#	Range		0-300
+	-Vm		55.86 # Webmineral.com
+#	Extrapol	Cp integration
+#	Ref		RHF79
+
+Monohydrocalcite
+	CaCO3:H2O + H+ = Ca+2 + H2O + HCO3-
+	log_k		2.6824
+	-delta_H	-20.5648	kJ/mol
+#	deltafH		-1498.29	kJ/mol
+	-analytic	-7.2614e1 -1.7217e-2 3.1850e3 2.8185e1 5.4111e1
+#	Range		0-200
+	-Vm		49.62 # Webmineral.com
+#	Extrapol	Constant H approx
+#	Ref		RHF79
+
+Monticellite
+	CaMgSiO4 + 4 H+ = Ca+2 + Mg+2 + SiO2 + 2 H2O
+	log_k		29.5852
+	-delta_H	-195.711	kJ/mol
+#	deltafH		-540.8		kcal/mol
+	-analytic	1.5730e1 -3.5567e-3 9.0789e3 -6.3007 1.4166e2
+#	Range		0-300
+	-Vm		51.47
+#	Extrapol	supcrt92
+#	Ref		HDN+78
+
+Montmor-Ca
+	Ca.175Mg.35Al1.65Si4O10(OH)2 + 6 H+ = 0.175 Ca+2 + 0.35 Mg+2 + 1.65 Al+3 + 4 H2O + 4 SiO2
+	log_k		2.4952
+	-delta_H	-100.154	kJ/mol
+#	deltafH		-1361.5		kcal/mol
+	-analytic	2.459e1	-9.080e-2 0 0 0 5.223e-5
+#	Range		0-300
+	-Vm		136.007
+#	Extrapol	supcrt92, Cp integration
+#	Ref		Catalano13, 88db 3 match
+
+Montmor-K
+	K.35Mg.35Al1.65Si4O10(OH)2 + 6 H+ = 0.35 K+ + 0.35 Mg+2 + 1.65 Al+3 + 4 H2O + 4 SiO2
+	log_k		2.1423
+	-delta_H	-88.184		kJ/mol
+#	deltafH		-1362.83	kcal/mol
+	-analytic	2.022e1	-7.624e-2 0 0 0	4.102e-5
+#	Range		0-300
+	-Vm		140.140
+#	Extrapol	supcrt92, Cp integration
+#	Ref		Catalano13, 88db 3 match
+
+Montmor-Mg
+	Mg.525Al1.65Si4O10(OH)2 + 6 H+ = 0.525 Mg+2 + 1.65 Al+3 + 4 H2O + 4 SiO2
+	log_k		2.3879
+	-delta_H	-102.608	kJ/mol
+#	deltafH		-1357.87	kcal/mol
+	-analytic	2.381e1 -9.031e-2 0 0 0 5.203e-5
+#	Range		0-300
+	-Vm		135.042
+#	Extrapol	supcrt92, Cp integration
+#	Ref		Catalano13, 88db 3 match
+
+Montmor-Na
+	Na.35Mg.35Al1.65Si4O10(OH)2 + 6 H+ = 0.35 Mg+2 + 0.35 Na+ + 1.65 Al+3 + 4 H2O + 4 SiO2
+	log_k		2.4844
+	-delta_H	-93.2165	kJ/mol
+#	deltafH		-1360.69	kcal/mol
+	-analytic	2.348e1	-8.604e-2 0 0 0 4.951e-5
+#	Range		0-300
+	-Vm		137.449
+#	Extrapol	supcrt92, Cp integration
+#	Ref		Catalano13, 88db 3 match, but differ from Wilson+06 by 3.4 log K at 0C, 1.7 log K at 300C
+
+Mordenite
+	Ca.2895Na.361Al.94Si5.06O12:3.468H2O + 3.76 H+ = 0.2895 Ca+2 + 0.361 Na+ + 0.94 Al+3 + 5.06 SiO2 + 5.348 H2O
+	log_k		-5.1969
+	-delta_H	16.7517		kJ/mol
+#	deltafH		-6736.64	kJ/mol
+	-analytic	-5.4675e1 3.2513e-2 2.3412e4 -1.0419 -3.2292e6
+#	Range		0-300
+	-Vm		209.90 # thermo.com.V8.R6+.tdat
+#	Extrapol	Cp integration
+#	Ref		91joh/tas
+
+Morenosite
+	NiSO4:7H2O = Ni+2 + SO4-2 + 7 H2O
+	log_k		-2.0140
+	-delta_H	12.0185		kJ/mol
+#	deltafH		-2976.46	kJ/mol
+	-analytic	-2.6654e2 -7.2132e-2 6.7983e3 1.0636e2 1.0616e2
+#	Range		0-300
+	-Vm		144.17 # thermo.com.V8.R6+.tdat
+#	Extrapol	Cp integration
+#	Ref		WEP+82
+
+Muscovite
+	KAl3Si3O10(OH)2 + 10 H+ = K+ + 3 Al+3 + 3 SiO2 + 6 H2O
+	log_k		13.5858
+	-delta_H	-243.224	kJ/mol
+#	deltafH		-1427.41	kcal/mol
+	-analytic	3.3085e1 -1.2425e-2 1.2477e4 -2.0865e1 -5.4692e5
+#	Range		0-350
+	-Vm		140.71
+#	Extrapol	supcrt92
+#	Ref		HDN+78
+
+Na
+	Na + H+ + 0.25 O2 = 0.5 H2O + Na+
+	log_k		67.3804
+	-delta_H	-380.185	kJ/mol
+#	deltafH		0		kJ/mol
+	-analytic	-4.0458e1 -8.7899e-3 2.1223e4 1.5927e1 -1.2715e4
+#	Range		0-300
+	-Vm		23.812 # thermo.com.V8.R6+.tdat
+#	Extrapol	Cp integration
+#	Ref		CWM89
+
+Na2CO3
+	Na2CO3 + H+ = HCO3- + 2 Na+
+	log_k		11.1822
+	-delta_H	-39.8526	kJ/mol
+#	deltafH		-1130.68	kJ/mol
+	-analytic	-1.5495e2 -4.3374e-2 6.4821e3 6.3571e1 1.0119e2
+#	Range		0-300
+	-Vm		41.86 # thermo.com.V8.R6+.tdat
+#	Extrapol	Cp integration
+#	Ref		WEP+82
+
+Na2CO3:7H2O
+	Na2CO3:7H2O + H+ = HCO3- + 2 Na+ + 7 H2O
+	log_k		9.9459
+	-delta_H	27.7881		kJ/mol
+#	deltafH		-3199.19	kJ/mol
+	-analytic	-2.0593e2 -3.4509e-3 8.1601e3 7.6594e1 1.3864e2
+#	Range		0-200
+	-Vm		153.71 # thermo.com.V8.R6+.tdat
+#	Extrapol	Constant H approx
+#	Ref		WEP+82
+
+Na2Cr2O7
+	Na2Cr2O7 + H2O = 2 CrO4-2 + 2 H+ + 2 Na+
+	log_k		-10.1597
+	-delta_H	21.9702		kJ/mol
+#	deltafH		-473		kcal/mol
+	-analytic	4.4885e1 -2.4919e-2 -5.0321e3 -1.2430e1 -8.5468e1
+#	Range		0-200
+	-Vm		103.96 # gfw/density
+#	Extrapol	Constant H approx
+#	Ref		76del/hal
+
+Na2CrO4
+	Na2CrO4 = CrO4-2 + 2 Na+
+	log_k		2.9103
+	-delta_H	-19.5225	kJ/mol
+#	deltafH		-320.8		kcal/mol
+	-analytic	5.4985 -9.9008e-3 1.0510e2
+#	Range		0-200
+	-Vm		59.48 # thermo.com.V8.R6+.tdat
+#	Extrapol	Constant H approx
+#	Ref		76del/hal
+
+Na2O
+	Na2O + 2 H+ = H2O + 2 Na+
+	log_k		67.4269
+	-delta_H	-351.636	kJ/mol
+#	deltafH		-99.14		kcal/mol
+	-analytic	-6.3585e1 -8.4695e-3 2.0923e4 2.5601e1 3.2651e2
+#	Range		0-350
+	-Vm		25
+#	Extrapol	supcrt92
+#	Ref		HDN+78
+
+Na2SiO3
+	Na2SiO3 + 2 H+ = H2O + SiO2 + 2 Na+
+	log_k		22.2418
+	-delta_H	-82.7093	kJ/mol
+#	deltafH		-373.19		kcal/mol
+	-analytic	-3.4928e1 5.6905e-3 1.0284e4 1.1197e1 -6.0134e5
+#	Range		0-300
+	-Vm		50.86 # thermo.com.V8.R6+.tdat
+#	Extrapol	Cp integration
+#	Ref		73bar/kna
+
+Na2U2O7
+	Na2U2O7 + 6 H+ = 2 Na+ + 2 UO2+2 + 3 H2O
+	log_k		22.5917
+	-delta_H	-172.314	kJ/mol
+#	deltafH		-3203.8		kJ/mol
+	-analytic	-8.6640e1 -1.0903e-2 1.1841e4 2.9406e1 1.8479e2
+#	Range		0-300
+	-Vm		95.34 # thermo.com.V8.R6+.tdat
+#	Extrapol	Cp integration
+#	Ref		92gre/fug
+
+NaFeO2
+	NaFeO2 + 4 H+ = Fe+3 + Na+ + 2 H2O
+	log_k		19.8899
+	-delta_H	-163.339	kJ/mol
+#	deltafH		-698.218	kJ/mol
+	-analytic	-7.0047e1 -9.6226e-3 1.0647e4 2.3071e1 1.8082e2
+#	Range		0-200
+	-Vm		33.48 # thermo.com.V8.R6+.tdat
+#	Extrapol	Constant H approx
+#	Ref		WEP+82
+
+NaUO3
+	NaUO3 + 2 H+ = H2O + Na+ + UO2+
+	log_k		8.3371
+	-delta_H	-56.365		kJ/mol
+#	deltafH		-1494.9		kJ/mol
+	-analytic	-3.6363e1 7.0505e-4 4.5359e3 1.1828e1 7.0790e1
+#	Range		0-300
+	-Vm		42.56 # gfw/density
+#	Extrapol	Cp integration
+#	Ref		92gre/fug
+
+Nahcolite
+	NaHCO3 = HCO3- + Na+
+	log_k		-0.1118
+	-delta_H	17.0247		kJ/mol
+#	deltafH		-226.4		kcal/mol
+	-analytic	-2.2282e2 -5.9693e-2 5.4887e3 8.9744e1 8.5712e1
+#	Range		0-300
+	-Vm		38.62 # thermo.com.V8.R6+.tdat
+#	Extrapol	Cp integration
+#	Ref		73bar/kna
+
+Nantokite
+	CuCl = Cl- + Cu+
+	log_k	-6.7623
+	-delta_H	41.9296		kJ/mol
+#	deltafH		-137.329	kJ/mol
+	-analytic	-2.2442e1 -1.1201e-2 -1.8709e3 1.0221e1 -3.1763e1
+#	Range		0-200
+	-Vm		23.92 # thermo.com.V8.R6+.tdat
+#	Extrapol	Constant H approx
+#	Ref		WEP+82
+
+Natrolite
+	Na2Al2Si3O10:2H2O + 8 H+ = 2 Al+3 + 2 Na+ + 3 SiO2 + 6 H2O
+	log_k		18.5204
+	-delta_H	-186.971	kJ/mol
+#	deltafH		-5718.56	kJ/mol
+	-analytic	-2.7712e1 -2.7963e-3 1.6075e4 1.5332 -9.5765e5
+#	Range		0-300
+	-Vm		169.72 # HDN+78
+#	Extrapol	Cp integration
+#	Ref		83joh/flo
+
+Natron
+	Na2CO3:10H2O + H+ = HCO3- + 2 Na+ + 10 H2O
+	log_k		9.6102
+	-delta_H	50.4781		kJ/mol
+#	deltafH		-4079.39	kJ/mol
+	-analytic	-1.9981e2 -2.9247e-2 5.2937e3 8.0973e1 8.2662e1
+#	Range		0-300
+	-Vm		195.99 # thermo.com.V8.R6+.tdat
+#	Extrapol	Cp integration
+#	Ref		WEP+82
+
+Natrosilite
+	Na2Si2O5 + 2 H+ = H2O + 2 Na+ + 2 SiO2
+	log_k		18.1337
+	-delta_H	-51.7686	kJ/mol
+#	deltafH		-590.36		kcal/mol
+	-analytic	-2.7628e1 1.6865e-2 1.3302e4 4.2356 -1.2828e6
+#	Range		0-300
+	-Vm		72.57 # thermo.com.V8.R6+.tdat
+#	Extrapol	Cp integration
+#	Ref		77bar/kna
+
+Nepheline
+	NaAlSiO4 + 4 H+ = Al+3 + Na+ + SiO2 + 2 H2O
+	log_k		13.8006
+	-delta_H	-135.068	kJ/mol
+#	deltafH		-500.241	kcal/mol
+	-analytic	-2.4856e1 -8.8171e-3 8.5653e3 6.0904 -2.2786e5
+#	Range		0-350
+	-Vm		54.16
+#	Extrapol	supcrt92
+#	Ref		HDN+78
+
+Nesquehonite
+	MgCO3:3H2O + H+ = HCO3- + Mg+2 + 3 H2O
+	log_k		4.9955
+	-delta_H	-36.1498	kJ/mol
+#	deltafH		-472.576	kcal/mol
+	-analytic	1.3771e2 -6.0397e-2 -3.5049e4 -1.8831e1 4.4213e6
+#	Range		0-50
+	-Vm		74.79
+#	Extrapol	supcrt92
+#	Ref		HDN+78
+
+NH4Cl 
+	NH4Cl = NH4+ + Cl-
+	log_k		1.3252
+	-analytic	-3.078 1.550e-2 0 0 0 -3.451e-6  
+#	Range		0-30
+	-Vm		34.96
+#	Extrapol	Marion+12
+#	Ref		Marion+12, WangLi11 match 
+
+NH4-feldspar # Buddingtonite (sometimes with +0.5 H2O, especially at low temp)
+	NH4AlSi3O8 + 4H+ = NH4+ + Al+3 + 3 SiO2 + 2 H2O
+	log_k		-2.7243
+	-analytic	-7.434e1 3.080e-1 0 0 0 -2.270e-4
+#	Range		25-325
+	-Vm		114.78 # Webmineral.com (Hovis04: 109.08-112.23)
+#	Extrapol	N17
+#	Ref		Wat81
+
+NH4HCO3
+	NH4HCO3 = NH4+ + HCO3-
+	log_k		-0.0207
+	-analytic	-1.587e1 9.703e-2 0 0 0 -1.472e-4
+#	Range		0-40
+	-Vm		50.04
+#	Extrapol	Marion+12
+#	Ref		Marion+12
+
+NH4-muscovite # Tobelite
+	NH4Al3Si3O10(OH)2 + 10 H+ = NH4+ + 3 Al+3 + 3 SiO2 + 6 H2O
+	log_k		6.8109
+	-analytical	-6.638e1 3.170e-1 0 0 0 -2.386e-4
+#	Range		25-325
+	-Vm		146.07 # Hovis04
+#	Extrapol	N17
+#	Ref		Wat81
+
+Ni
+	Ni + 2 H+ + 0.5 O2 = H2O + Ni+2
+	log_k		50.9914
+	-delta_H	-333.745	kJ/mol
+#	deltafH		0		kcal/mol
+	-analytic	-5.8308e1 -2.0133e-2 1.8444e4 2.1590e1 2.8781e2
+#	Range		0-350
+	-Vm		6.588
+#	Extrapol	supcrt92
+#	Ref		HDN+78
+
+Ni(OH)2
+	Ni(OH)2 + 2 H+ = Ni+2 + 2 H2O
+	log_k		12.7485
+	-delta_H	-95.6523	kJ/mol
+#	deltafH		-529.998	kJ/mol
+	-analytic	-6.5279e1 -5.9499e-3 7.3471e3 2.2290e1 1.2479e2
+#	Range		0-200
+	-Vm		22.34 # thermo.com.V8.R6+.tdat
+#	Extrapol	Constant H approx
+#	Ref		WEP+82
+
+Ni2SiO4
+	Ni2SiO4 + 4 H+ = SiO2 + 2 H2O + 2 Ni+2
+	log_k		14.3416
+	-delta_H	-127.629	kJ/mol
+#	deltafH		-341.705	kcal/mol
+	-analytic	-4.0414e1 -1.1194e-2 9.6515e3 1.2026e1 -3.6336e5
+#	Range		0-300
+	-Vm		42.61 # thermo.com.V8.R6+.tdat
+#	Extrapol	Cp integration
+#	Ref		74nau/ryz
+
+NiCl2
+	NiCl2 = Ni+2 + 2 Cl-
+	log_k		8.6113
+	-delta_H	-82.7969	kJ/mol
+#	deltafH		-305.336	kJ/mol
+	-analytic	-1.2416 -2.3139e-2 2.6529e3 3.1696 4.5052e1
+#	Range		0-200
+	-Vm		36.70 # thermo.com.V8.R6+.tdat
+#	Extrapol	Constant H approx
+#	Ref		WEP+82
+
+NiCl2:2H2O
+	NiCl2:2H2O = Ni+2 + 2 Cl- + 2 H2O
+	log_k		3.9327
+	-delta_H	-37.6746	kJ/mol
+#	deltafH		-922.135	kJ/mol
+	-analytic	-4.8814e1 -2.2602e-2 2.5951e3 2.0518e1 4.4086e1
+#	Range		0-200
+	-Vm		64.07 # thermo.com.V8.R6+.tdat
+#	Extrapol	Constant H approx
+#	Ref		WEP+82
+
+NiSO4
+	NiSO4 = Ni+2 + SO4-2
+	log_k		5.3197
+	-delta_H	-90.5092	kJ/mol
+#	deltafH		-873.066	kJ/mol
+	-analytic	-1.8878e2 -7.6403e-2 7.9412e3 7.6866e1 1.2397e2
+#	Range		0-300
+	-Vm		42.05 # thermo.com.V8.R6+.tdat
+#	Extrapol	Cp integration
+#	Ref		WEP+82
+
+NiSO4:6H2O(alpha)
+	NiSO4:6H2O = Ni+2 + SO4-2 + 6 H2O
+	log_k		-2.0072
+	-delta_H	4.37983		kJ/mol
+#	deltafH		-2682.99	kJ/mol
+	-analytic	-1.1937e2 -1.3785e-2 4.1543e3 4.3454e1 7.0587e1
+#	Range		0-200
+	-Vm		126.6 # thermo.com.V8.R6+.tdat
+#	Extrapol	Constant H approx
+#	Ref		WEP+82
+
+Nickelbischofite
+	NiCl2:6H2O = Ni+2 + 2 Cl- + 6 H2O
+	log_k		3.1681
+	-delta_H	0.064088	kJ/mol
+#	deltafH		-2103.23	kJ/mol
+	-analytic	-1.4340e2 -2.1257e-2 5.1858e3 5.4759e1 8.8112e1
+#	Range		0-200
+	-Vm		123.15 # thermo.com.V8.R6+.tdat
+#	Extrapol	Constant H approx
+#	Ref		WEP+82
+
+Ningyoite
+	CaUP2O8:2H2O + 2 H+ = Ca+2 + U+4 + 2 H2O + 2 HPO4-2
+	log_k		-29.7931
+	-delta_H	-36.4769	kJ/mol
+#	deltafH		-1016.65	kcal/mol
+	-analytic	-1.0274e2 -4.9041e-2 1.7779e3 3.2973e1 3.0227e1
+#	Range		0-200
+	-Vm		116.77 # Webmineral.com
+#	Extrapol	Constant H approx
+#	Ref		78lan
+
+Niter
+	KNO3 = K+ + NO3-
+	log_k		-0.2061
+	-delta_H	35.4794		kJ/mol
+#	deltafH		-494.46		kJ/mol
+	-analytic	-6.5607e1 -2.8165e-2 -4.0131e2 3.0361e1 -6.2425
+#	Range		0-300
+	-Vm		48.04 # Marion+05
+#	Extrapol	Cp integration
+#	Ref		RHF79
+
+Nontronite-Ca
+	Ca.175Fe2Al.35Si3.65H2O12 + 7.4 H+ = 0.175 Ca+2 + 0.35 Al+3 + 2 Fe+3 + 3.65 SiO2 + 4.7 H2O
+	log_k		-11.5822
+	-delta_H	-38.138		kJ/mol
+#	deltafH		-1166.7		kcal/mol
+	-analytic	3.697 -4.892e-2 0 0 0 1.489e-5
+#	Range		0-300
+	-Vm		137.780
+#	Extrapol	supcrt92, Cp integration
+#	Ref		Catalano13, 78wol differ by 2.6 log K at 0C, 0.2 log K at 300C
+
+Nontronite-K
+	K.35Fe2Al.35Si3.65H2O12 + 7.4 H+ = 0.35 Al+3 + 0.35 K+ + 2 Fe+3 + 3.65 SiO2 + 4.7 H2O
+	log_k		-11.8648
+	-delta_H	-26.5822	kJ/mol
+#	deltafH		-1167.93	kcal/mol
+	-analytic	-1.959 -3.115e-2 0 0 0 1.139e-6
+#	Range		0-300
+	-Vm		141.913
+#	Extrapol	supcrt92, Cp integration
+#	Ref		Catalano13, 78wol differ by 1.1 log K at 0C, 0.5 log K at 300C
+
+Nontronite-Mg
+	Mg.175Fe2Al.35Si3.65H2O12 + 7.4 H+ = 0.175 Mg+2 + 0.35 Al+3 + 2 Fe+3 + 3.65 SiO2 + 4.7 H2O
+	log_k		-11.6200
+	-delta_H	-41.1779	kJ/mol
+#	deltafH		-1162.93	kcal/mol
+	-analytic	2.476 -4.730e-2 0 0 0 1.382e-5
+#	Range		0-300
+	-Vm		136.815
+#	Extrapol	supcrt92, Cp integration
+#	Ref		Catalano13, 78wol
+
+Nontronite-Na
+	Na.35Fe2Al.35Si3.65H2O12 + 7.4 H+ = 0.35 Al+3 + 0.35 Na+ + 2 Fe+3 + 3.65 SiO2 + 4.7 H2O
+	log_k		-11.5263
+	-delta_H	-31.5687	kJ/mol
+#	deltafH		-1165.8		kcal/mol
+	-analytic	1.106 -4.045e-2 0 0 0 9.229e-6
+#	Range		0-300
+	-Vm		139.221
+#	Extrapol	supcrt92, Cp integration
+#	Ref		Catalano13, 78wol differ by 1.7 log K at 0C, 0.2 log K at 300C
+
+Okenite
+	CaSi2O4(OH)2:H2O + 2 H+ = Ca+2 + 2 SiO2 + 3 H2O
+	log_k		10.3816
+	-delta_H	-19.4974	kJ/mol
+#	deltafH		-749.641	kcal/mol
+	-analytic	-7.7353e1 1.5091e-2 1.3023e4 2.1337e1 -1.1831e6
+#	Range		0-300
+	-Vm		94.77 # thermo.com.V8.R6+.tdat
+#	Extrapol	Cp integration
+#	Ref		82sar/bar
+
+P
+	P + 1.5 H2O + 1.25 O2 = HPO4-2 + 2 H+
+	log_k		132.1032
+	-delta_H	-848.157	kJ/mol
+#	deltafH		0		kJ/mol
+	-analytic	-9.2727e1 -6.8342e-2 4.3465e4 4.0156e1 6.7826e2
+#	Range		0-300
+	-Vm		17.2 # thermo.com.V8.R6+.tdat
+#	Extrapol	Cp integration
+#	Ref		CWM89
+
+Paragonite
+	NaAl3Si3O10(OH)2 + 10 H+ = Na+ + 3 Al+3 + 3 SiO2 + 6 H2O
+	log_k		17.5220
+	-delta_H	-275.056	kJ/mol
+#	deltafH		-1416.96	kcal/mol
+	-analytic	3.5507e1 -1.0720e-2 1.3519e4 -2.2283e1 -4.5657e5
+#	Range		0-350
+	-Vm		132.53
+#	Extrapol	supcrt92
+#	Ref		HDN+78, differ by 2.5 log K at 0C, 0.6 log K at 350C, but match Wilson+06
+
+Pargasite
+	NaCa2Al3Mg4Si6O22(OH)2 + 22 H+ = Na+ + 2 Ca+2 + 3 Al+3 + 4 Mg+2 + 6 SiO2 + 12 H2O
+	log_k		101.9939
+	-delta_H	-880.205	kJ/mol
+#	deltafH		-3016.62	kcal/mol
+	-analytic	-6.7889e1 -3.7817e-2 5.0493e4 9.2705 -1.0163e6
+#	Range		0-350
+	-Vm		273.5
+#	Extrapol	supcrt92
+#	Ref		HDN+78
+
+Periclase
+	MgO + 2 H+ = H2O + Mg+2
+	log_k		21.3354
+	-delta_H	-150.139	kJ/mol
+#	deltafH		-143.8		kcal/mol
+	-analytic	-8.8465e1 -1.8390e-2 1.0414e4 3.2469e1 1.6253e2
+#	Range		0-350
+	-Vm		11.248
+#	Extrapol	supcrt92
+#	Ref		HDN+78
+
+Petalite
+	LiAlSi4O10 + 4 H+ = Al+3 + Li+ + 2 H2O + 4 SiO2
+	log_k		-3.8153
+	-delta_H	-13.1739	kJ/mol
+#	deltafH		-4886.15	kJ/mol
+	-analytic	-6.6355 2.4316e-2 1.5949e4 -1.3341e1 -2.2265e6
+#	Range		0-300
+	-Vm		128.4 # thermo.com.V8.R6+.tdat
+#	Extrapol	Cp integration
+#	Ref		WEP+82
+
+Phlogopite
+	KAlMg3Si3O10(OH)2 + 10 H+ = Al+3 + K+ + 3 Mg+2 + 3 SiO2 + 6 H2O
+	log_k		37.4400
+	-delta_H	-310.503	kJ/mol
+#	deltafH		-1488.07	kcal/mol
+	-analytic	-8.7730e1 -1.7253e-2 2.3748e4 2.4465e1 -8.9045e5
+#	Range		0-350
+	-Vm		149.66
+#	Extrapol	supcrt92
+#	Ref		HDN+78
+
+Polydymite
+	Ni3S4 + 2 H+ = S2-2 + 2 HS- + 3 Ni+2
+	log_k		-48.9062
+#	deltafH		-78.014		kcal/mol
+	-analytic	-1.8030e1 -4.6945e-2 -1.1557e4 8.8339 -1.9625e2
+#	Range		0-200
+	-Vm		64.14 # thermo.com.V8.R6+.tdat
+#	Extrapol	Constant H approx
+#	Ref		78vau/cra
+
+Portlandite
+	Ca(OH)2 + 2 H+ = Ca+2 + 2 H2O
+	log_k		22.5552
+	-delta_H	-128.686	kJ/mol
+#	deltafH		-986.074	kJ/mol
+	-analytic	-8.3848e1 -1.8373e-2 9.3154e3 3.2584e1 1.4538e2
+#	Range		0-300
+	-Vm		33.056 # thermo.com.V8.R6+.tdat
+#	Extrapol	Cp integration
+#	Ref		RHF79
+
+Prehnite
+	Ca2Al2Si3O10(OH)2 + 10 H+ = 2 Al+3 + 2 Ca+2 + 3 SiO2 + 6 H2O
+	log_k		32.9305
+	-delta_H	-311.875	kJ/mol
+#	deltafH		-1481.65	kcal/mol
+	-analytic	-3.5763e1 -2.1396e-2 2.0167e4 6.3554 -7.4967e5
+#	Range		0-350
+	-Vm		140.33
+#	Extrapol	supcrt92
+#	Ref		HDN+78
+
+Pseudowollastonite
+	CaSiO3 + 2 H+ = Ca+2 + H2O + SiO2
+	log_k		13.9997
+	-delta_H	-79.4625	kJ/mol
+#	deltafH		-388.9		kcal/mol
+	-analytic	2.6691e1 6.3323e-3 5.5723e3 -1.1822e1 -3.6038e5
+#	Range		0-300
+	-Vm		40.08 # thermo.com.V8.R6+.tdat
+#	Extrapol	Cp integration
+#	Ref		77bar/kna
+
+Pyridine
+	C5H5N + 6.25 O2 = 5 CO2 + 2.5 H2O + 0.5 N2
+	log_k		490.7474
+	-delta_H	-669.9574	kcal/mol
+	-analytic	1071.04 -2.50773 0 0 0 0.00188
+#	Range		0-350
+	-Vm		64.4
+#	Extrapol	supcrt92
+#	Ref		Hel+98
+
+Pyrite
+	FeS2 + H2O = 0.25 H+ + 0.25 SO4-2 + Fe+2 + 1.75 HS-
+	log_k		-24.6534
+	-delta_H	109.535		kJ/mol
+#	deltafH		-41		kcal/mol
+	-analytic	-2.4195e2 -8.7948e-2 -6.2911e2 9.9248e1 -9.7454
+#	Range		0-350
+	-Vm		23.94
+#	Extrapol	supcrt92
+#	Ref		HDN+78
+
+Pyrolusite
+	MnO2 = 0.5 Mn+2 + 0.5 MnO4-2
+	log_k		-17.6439
+	-delta_H	83.3804		kJ/mol
+#	deltafH		-520.031	kJ/mol
+	-analytic	-1.1541e2 -4.1665e-2 -1.8960e3 4.7094e1 -2.9551e1
+#	Range		0-300
+	-Vm		18.38 # Webmineral.com
+#	Extrapol	Cp integration
+#	Ref		RHF79
+
+Pyrophyllite
+	Al2Si4O10(OH)2 + 6 H+ = 2 Al+3 + 4 H2O + 4 SiO2
+	log_k		0.4397
+	-delta_H	-102.161	kJ/mol
+#	deltafH		-1345.31	kcal/mol
+	-analytic	1.1066e1 1.2707e-2 1.6417e4 -1.9596e1 -1.8791e6
+#	Range		0-350
+	-Vm		126.6
+#	Extrapol	supcrt92
+#	Ref		HDN+78, Wilson+06 match
+
+Pyrrhotite
+	FeS + H+ = Fe+2 + HS-
+	log_k		-3.7193
+	-delta_H	-7.9496		kJ/mol
+#	deltafH		-24		kcal/mol
+	-analytic	-1.5785e2 -5.2258e-2 3.9711e3 6.3195e1 6.2012e1
+#	Range		0-350
+	-Vm		18.2
+#	Extrapol	supcrt92
+#	Ref		HDN+78
+
+Quartz
+	SiO2 = SiO2
+	log_k		-3.9993
+	-delta_H	32.949		kJ/mol
+#	deltafH		-217.65		kcal/mol
+	-analytic	7.7698e-2 1.0612e-2 3.4651e3 -4.3551 -7.2138e5
+#	Range		0-350
+	-Vm		22.68
+#	Extrapol	supcrt92
+#	Ref		HDN+78
+
+Rankinite
+	Ca3Si2O7 + 6 H+ = 2 SiO2 + 3 Ca+2 + 3 H2O
+	log_k		51.9078
+	-delta_H	-302.089	kJ/mol
+#	deltafH		-941.7		kcal/mol
+	-analytic	-9.6393e1 -1.6592e-2 2.4832e4 3.2541e1 -9.4630e5
+#	Range		0-300
+	-Vm		96.13 # thermo.com.V8.R6+.tdat
+#	Extrapol	Cp integration
+#	Ref		77bar/kna
+
+Rhodochrosite
+	MnCO3 + H+ = HCO3- + Mn+2
+	log_k		-0.1928
+	-delta_H	-21.3426	kJ/mol
+#	deltafH		-212.521	kcal/mol
+	-analytic	-1.6195e2 -4.9344e-2 5.0937e3 6.4402e1 7.9531e1
+#	Range		0-350
+	-Vm		31.075
+#	Extrapol	supcrt92
+#	Ref		HDN+78
+
+Rhodonite
+	MnSiO3 + 2 H+ = H2O + Mn+2 + SiO2
+	log_k		9.7301
+	-delta_H	-64.7121	kJ/mol
+#	deltafH		-1319.42	kJ/mol
+	-analytic	2.0585e1 4.9941e-3 4.5816e3 -9.8212 -3.0658e5
+#	Range		0-300
+	-Vm		35.87 # Webmineral.com
+#	Extrapol	Cp integration
+#	Ref		RHF79
+
+Ripidolite
+	Mg3Fe2Al2Si3O10(OH)8 + 16 H+ = 2 Al+3 + 2 Fe+2 + 3 Mg+2 + 3 SiO2 + 12 H2O
+	log_k		60.9638
+	-delta_H	-572.472	kJ/mol
+#	deltafH		-1947.87	kcal/mol
+	-analytic	2.122e2 -6.025e-1 0 0 0 4.579e-4
+#	Range		0-300
+	-Vm		208.614
+#	Extrapol	supcrt92
+#	Ref		Catalano13
+
+Rutherfordine
+	UO2CO3 + H+ = HCO3- + UO2+2
+	log_k		-4.1064
+	-delta_H	-19.4032	kJ/mol
+#	deltafH		-1689.53	kJ/mol
+	-analytic	-8.8224e1 -3.1434e-2 2.6675e3 3.4161e1 4.1650e1
+#	Range		0-300
+	-Vm		57.90 # Webmineral.com
+#	Extrapol	Cp integration
+#	Ref		92gre/fug
+
+Rutile
+	TiO2 + 2 H2O = Ti(OH)4
+	log_k		-9.6452
+#	deltafH		-226.107	kcal/mol
+	-Vm		18.82
+#	Ref		RHF79
+
+S
+	S + H2O = 0.5 O2 + H+ + HS-
+	log_k		-45.0980
+	-delta_H	263.663		kJ/mol
+#	deltafH		0		kJ/mol
+	-analytic	-8.8928e1 -2.8454e-2 -1.1516e4 3.6747e1 -1.7966e2
+#	Range		0-300
+	-Vm		15.511 # thermo.com.V8.R6+.tdat
+#	Extrapol	Cp integration
+#	Ref		CWM89
+
+Saleeite
+	Mg(UO2)2(PO4)2 + 2 H+ = Mg+2 + 2 HPO4-2 + 2 UO2+2
+	log_k		-19.4575
+	-delta_H	-110.816	kJ/mol
+#	deltafH		-1189.61	kcal/mol
+	-analytic	-6.0028e1 -4.4391e-2 3.9168e3 1.6428e1 6.6533e1
+#	Range		0-200
+	-Vm		285.77 # Webmineral.com
+#	Extrapol	Constant H approx
+#	Ref		78lan
+
+Sanidine_high
+	KAlSi3O8 + 4 H+ = Al+3 + K+ + 2 H2O + 3 SiO2
+	log_k		0.9239
+	-delta_H	-35.0284	kJ/mol
+#	deltafH		-946.538	kcal/mol
+	-analytic	-3.4889 1.4495e-2 1.2856e4 -9.8978 -1.6572e6
+#	Range		0-350
+	-Vm		109.008
+#	Extrapol	supcrt92
+#	Ref		HDN+78
+
+Saponite-Fe-Ca
+	Ca.175Fe3Al.35Si3.65O10(OH)2 + 7.4 H+ = 0.175 Ca+2 + 0.35 Al+3 + 3 Fe+2 + 3.65 SiO2 + 4.7 H2O
+	log_k		20.3624
+	-analytic	5.992e1 -1.681e-1 0 0 0 1.174e-4
+#	Range		0-300
+	-Vm		143.506
+#	Extrapol	supcrt92
+#	Ref		Catalano13
+
+Saponite-Fe-Fe
+	Fe3.175Al.35Si3.65O10(OH)2 + 7.4 H+ = 0.35 Al+3 + 3.175 Fe+2 + 3.65 SiO2 + 4.7 H2O
+	log_k		18.9359
+	-analytic	5.762e1 -1.630e-1 0 0 0 1.099e-4
+#	Range		0-300
+	-Vm		142.672
+#	Extrapol	supcrt92
+#	Ref		Catalano13
+
+Saponite-Fe-K
+	K.35Fe3Al.35Si3.65O10(OH)2 + 7.4 H+ = 0.35 K+ + 0.35 Al+3 + 3 Fe+2 + 3.65 SiO2 + 4.7 H2O
+	log_k		18.7937
+	-analytic	5.427e1 -1.504e-1 0 0 0 1.037e-4
+#	Range		0-300
+	-Vm		147.639
+#	Extrapol	supcrt92
+#	Ref		Catalano13
+
+Saponite-Fe-Mg
+	Mg.175Fe3Al.35Si3.65O10(OH)2 + 7.4 H+ = 0.175 Mg+2 + 0.35 Al+3 + 3 Fe+2 + 3.65 SiO2 + 4.7 H2O
+	log_k		19.5290
+	-analytic	5.870e1 -1.665e-1 0 0 0 1.163e-4
+#	Range		0-300
+	-Vm		142.541
+#	Extrapol	supcrt92
+#	Ref		Catalano13
+
+Saponite-Fe-Na
+	Na.35Fe3Al.35Si3.65O10(OH)2 + 7.4 H+ = 0.35 Na+ + 0.35 Al+3 + 3 Fe+2 + 3.65 SiO2 + 4.7 H2O
+	log_k		19.7977
+	-analytic	5.733e1 -1.597e-1 0 0 0 1.117e-4
+#	Range		0-300
+	-Vm		144.947
+#	Extrapol	supcrt92
+#	Ref		Catalano13
+
+Saponite-Mg-Ca
+	Ca.175Mg3Al.35Si3.65O10(OH)2 + 7.4 H+ = 0.175 Ca+2 + 0.35 Al+3 + 3 Mg+2 + 3.65 SiO2 + 4.7 H2O
+	log_k		26.2900
+	-delta_H	-207.971	kJ/mol
+#	deltafH		-1436.51	kcal/mol
+	-analytic	8.088e1 -2.233e-1 0 0 0 1.655e-4
+#	Range		0-300
+	-Vm		141.250
+#	Extrapol	supcrt92, Cp integration
+#	Ref		Catalano13, 78wol match
+
+Saponite-Mg-Fe
+	Fe.175Mg3Al.35Si3.65O10(OH)2 + 7.4 H+ = 0.175 Fe+2 + 0.35 Al+3 + 3 Mg+2 + 3.65 SiO2 + 4.7 H2O
+	log_k		27.6789
+	-analytic	7.825e1 -2.180e-1 0 0 0 1.612e-4
+#	Range		0-300
+	-Vm		140.416
+#	Extrapol	supcrt92
+#	Ref		Catalano13
+
+Saponite-Mg-K
+	K.35Mg3Al.35Si3.65O10(OH)2 + 7.4 H+ = 0.35 Al+3 + 0.35 K+ + 3 Mg+2 + 3.65 SiO2 + 4.7 H2O
+	log_k		26.0075
+	-delta_H	-196.402	kJ/mol
+#	deltafH		-1437.74	kcal/mol
+	-analytic	7.522e1 -2.055e-1 0 0 0 1.517e-4
+#	Range		0-300
+	-Vm		145.383
+#	Extrapol	supcrt92, Cp integration
+#	Ref		Catalano13, 78wol differ by 1.7 log K at 0C, 0.7 log K at 300C
+
+Saponite-Mg-Mg
+	Mg3.175Al.35Si3.65O10(OH)2 + 7.4 H+ = 0.35 Al+3 + 3.175 Mg+2 + 3.65 SiO2 + 4.7 H2O
+	log_k		26.2523
+	-delta_H	-210.822	kJ/mol
+#	deltafH		-1432.79	kcal/mol
+	-analytic	7.965e1 -2.217e-1 0 0 0 1.644e-4
+#	Range		0-300
+	-Vm		140.285
+#	Extrapol	supcrt92, Cp integration
+#	Ref		Catalano13, 78wol differ by 2.2 log K at 0C, 0.6 log K at 300C
+
+Saponite-Mg-Na
+	Na.35Mg3Al.35Si3.65O10(OH)2 + 7.4 H+ = 0.35 Al+3 + 0.35 Na+ + 3 Mg+2 + 3.65 SiO2 + 4.7 H2O
+	log_k		26.3459
+	-delta_H	-201.401	kJ/mol
+#	deltafH		-1435.61	kcal/mol
+	-analytic	7.829e1 -2.148e-1 0 0 0 1.598e-4
+#	Range		0-300
+	-Vm		142.691
+#	Extrapol	supcrt92, Cp integration
+#	Ref		Catalano13, 78wol differ by 2.4 log K at 0C, 0.7 log K at 300C
+
+Sc
+	Sc + 3 H+ + 0.75 O2 = Sc+3 + 1.5 H2O
+	log_k		167.2700
+	-delta_H	-1033.87	kJ/mol
+#	deltafH 	0		kJ/mol
+	-analytic	-6.6922e1 -2.9150e-2 5.4559e4 2.4189e1 8.5137e2
+#	Range		0-300
+	-Vm		15.038 # thermo.com.V8.R6+.tdat
+#	Extrapol	Cp integration
+#	Ref		RHF79
+
+Scacchite
+	MnCl2 = Mn+2 + 2 Cl-
+	log_k		8.7785
+	-delta_H	-73.4546	kJ/mol
+#	deltafH		-481.302	kJ/mol
+	-analytic	-2.3476e2 -8.2437e-2 9.0088e3 9.6128e1 1.4064e2
+#	Range		0-300
+	-Vm		42.27 # Webmineral.com
+#	Extrapol	Cp integration
+#	Ref		WEP+82
+
+Schoepite
+	UO3:2H2O + 2 H+ = UO2+2 + 3 H2O
+	log_k		4.8333
+	-delta_H	-50.415		kJ/mol
+#	deltafH		-1826.1		kJ/mol
+	-analytic	1.3645e1 1.0884e-2 2.5412e3 -8.3167e0 3.9649e1
+#	Range		0-300
+	-Vm		66.08 # thermo.com.V8.R6+.tdat
+#	Extrapol	Cp integration
+#	Ref		92gre/fug
+
+Scolecite
+	CaAl2Si3O10:3H2O + 8 H+ = Ca+2 + 2 Al+3 + 3 SiO2 + 7 H2O
+	log_k		15.8767
+	-delta_H	-204.93		kJ/mol
+#	deltafH		-6048.92	kJ/mol
+	-analytic	5.0656e1 -3.1485e-3 1.0574e4 -2.5663e1 -5.2769e5
+#	Range		0-300
+	-Vm		172.29 # thermo.com.V8.R6+.tdat
+#	Extrapol	Cp integration
+#	Ref		83joh/flo
+
+Sepiolite
+	Mg4Si6O15(OH)2:6H2O + 8 H+ = 4 Mg+2 + 6 SiO2 + 11 H2O
+	log_k		30.4439
+	-delta_H	-157.339	kJ/mol
+#	deltafH		-2418		kcal/mol
+	-analytic	1.8690e1 4.7544e-2 2.6765e4 -2.5301e1 -2.6498e6
+#	Range		0-350
+	-Vm		285.6
+#	Extrapol	supcrt92
+#	Ref		HDN+78
+
+Si
+	Si + O2 = SiO2
+	log_k		148.9059
+	-delta_H	-865.565	kJ/mol
+#	deltafH		0		kJ/mol
+	-analytic	-5.7245e2 -7.6302e-2 8.3516e4 2.0045e2 -2.8494e6
+#	Range		0-300
+	-Vm		12.056 # thermo.com.V8.R6+.tdat
+#	Extrapol	Cp integration
+#	Ref		CWM89
+
+Siderite
+	FeCO3 + H+ = Fe+2 + HCO3-
+	log_k		-0.1920
+	-delta_H	-32.5306	kJ/mol
+#	deltafH		-179.173	kcal/mol
+	-analytic	-1.5990e2 -4.9361e-2 5.4947e3 6.3032e1 8.5787e1
+#	Range		0-350
+	-Vm		29.378
+#	Extrapol	supcrt92
+#	Ref		HDN+78
+
+Sillimanite
+	Al2SiO5 + 6 H+ = SiO2 + 2 Al+3 + 3 H2O
+	log_k		16.3080
+	-delta_H	-238.442	kJ/mol
+#	deltafH		-615.099	kcal/mol
+	-analytic	-7.1610e1 -3.2196e-2 1.2493e4 2.2449e1 1.9496e2
+#	Range		0-350
+	-Vm		49.9
+#	Extrapol	supcrt92
+#	Ref		HDN+78
+
+SiO2(am)
+	SiO2 = SiO2
+        log_k		-2.7136
+	-delta_H	20.0539		kJ/mol
+#	deltafH		-214.568	kcal/mol
+	-analytic	1.2109 7.0767e-3 2.3634e3 -3.4449 -4.8591e5
+#	Range		0-325
+	-Vm		29
+#	Extrapol	supcrt92
+#	Ref		HDN+78
+
+Sm
+	Sm + 2 H+ + 0.5 O2 = H2O + Sm+2
+	log_k		133.1614
+	-delta_H	-783.944	kJ/mol
+#	deltafH 	0		kJ/mol
+	-analytic	-7.1599e1 -2.0083e-2 4.2693e4 2.7291e1 6.6621e2
+#	Range		0-300
+	-Vm		19.98 # thermo.com.V8.R6+.tdat
+#	Extrapol	Cp integration
+#	Ref		RHF79
+
+Smectite-high-Fe-Mg
+        Ca.025Na.1K.2Fe.5Fe.2Mg1.15Al1.25Si3.5H2O12 + 8 H+ = 0.025 Ca+2 + 0.1 Na+ + 0.2 Fe+3 + 0.2 K+ + 0.5 Fe+2 + 1.15 Mg+2 + 1.25 Al+3 + 3.5 SiO2 + 5 H2O 
+	log_k		17.4200
+	-delta_H	-199.841	kJ/mol
+#	deltafH		-1351.39	kcal/mol
+	-analytic	-9.6102 1.2551e-3 1.8157e4 -7.9862 -1.3005e6
+#	Range		0-300
+	-Vm		139.07 # thermo.com.V8.R6+.tdat
+#	Extrapol	Cp integration
+#	Ref		78wol
+
+Smectite-low-Fe-Mg
+        Ca.02Na.15K.2Fe.29Fe.16Mg.9Al1.25Si3.75H2O12 + 7 H+ = 0.02 Ca+2 + 0.15 Na+ + 0.16 Fe+3 + 0.2 K+ + 0.29 Fe+2 + 0.9 Mg+2 + 1.25 Al+3 + 3.75 SiO2 + 4.5 H2O 
+	log_k		11.0405
+	-delta_H	-144.774	kJ/mol
+#	deltafH		-1352.12	kcal/mol
+	-analytic	-1.7003e1 6.9848e-3 1.8359e4 -6.8896 -1.6637e6
+#	Range		0-300
+	-Vm		139.39 # thermo.com.V8.R6+.tdat
+#	Extrapol	Cp integration
+#	Ref		78wol
+
+Smithsonite
+	ZnCO3 + H+ = HCO3- + Zn+2
+	log_k		0.4633
+	-delta_H	-30.5348	kJ/mol
+#	deltafH		-194.26		kcal/mol
+	-analytic	-1.6452e2 -5.0231e-2 5.5925e3 6.5139e1 8.7314e1
+#	Range		0-350
+	-Vm		28.275
+#	Extrapol	supcrt92
+#	Ref		HDN+78
+
+Sphaerocobaltite
+	CoCO3 + H+ = Co+2 + HCO3-
+	log_k		-0.2331
+	-delta_H	-30.7064	kJ/mol
+#	deltafH		-171.459	kcal/mol
+	-analytic	-1.5709e2 -4.8957e-2 5.3158e3 6.2075e1 8.2995e1
+#	Range		0-300
+	-Vm		28.8 # thermo.com.V8.R6+.tdat
+#	Extrapol	Cp integration
+#	Ref		84sve
+
+Sphalerite
+	ZnS + H+ = HS- + Zn+2
+	log_k		-11.4400
+	-delta_H	35.5222		kJ/mol
+#	deltafH		-49		kcal/mol
+	-analytic	-1.5497e2 -4.8953e-2 1.7850e3 6.1472e1 2.7899e1
+#	Range		0-350
+	-Vm		23.83
+#	Extrapol	supcrt92
+#	Ref		HDN+78
+
+Spinel
+	Al2MgO4 + 8 H+ = Mg+2 + 2 Al+3 + 4 H2O
+	log_k		37.6295
+	-delta_H	-398.108	kJ/mol
+#	deltafH		-546.847	kcal/mol
+	-analytic	-3.3895e2 -8.3595e-2 2.9251e4 1.2260e2 4.5654e2
+#	Range		0-350
+	-Vm		39.71
+#	Extrapol	supcrt92
+#	Ref		HDN+78
+
+Spinel-Co
+	Co3O4 + 8 H+ = Co+2 + 2 Co+3 + 4 H2O
+	log_k		-6.4852
+	-delta_H	-126.415	kJ/mol
+#	deltafH		-891		kJ/mol
+	-analytic	-3.2239e2 -8.0782e-2 1.4635e4 1.1755e2 2.2846e2
+#	Range		0-300
+	-Vm		39.41 # gfw/density
+#	Extrapol	Cp integration
+#	Ref		WEP+82
+
+Spodumene
+	LiAlSi2O6 + 4 H+ = Al+3 + Li+ + 2 H2O + 2 SiO2
+	log_k		6.9972
+	-delta_H	-89.1817	kJ/mol
+#	deltafH		-3054.75	kJ/mol
+	-analytic	-9.8111 2.1191e-3 9.6920e3 -3.0484 -7.8822e5
+#	Range		0-300
+	-Vm		58.37 # thermo.com.V8.R6+.tdat
+#	Extrapol	Cp integration
+#	Ref		WEP+82
+
+Stilbite
+	Ca1.019Na.136K.006Al2.18Si6.82O18:7.33H2O + 8.72 H+ = 0.006 K+ + 0.136 Na+ + 1.019 Ca+2 + 2.18 Al+3 + 6.82 SiO2 + 11.69 H2O
+	log_k		1.0545
+	-delta_H	-83.0019	kJ/mol
+#	deltafH		-11005.7	kJ/mol
+	-analytic	-2.4483e1 3.0987e-2 2.8013e4 -1.5802e1 -3.4491e6
+#	Range		0-300
+	-Vm		333.50 # thermo.com.V8.R6+.tdat
+#	Extrapol	Cp integration
+#	Ref		90how/joh
+
+Strengite
+	FePO4:2H2O + H+ = Fe+3 + HPO4-2 + 2 H2O
+	log_k		-11.3429
+	-delta_H	-37.107		kJ/mol
+#	deltafH		-1876.23	kJ/mol
+	-analytic	-2.7752e2 -9.4014e-2 7.6862e3 1.0846e2 1.2002e2
+#	Range		0-300
+	-Vm		65.10 # Webmineral.com
+#	Extrapol	Cp integration
+#	Ref		RHF79
+
+Sylvite
+	KCl = Cl- + K+
+	log_k		0.8459
+	-delta_H	17.4347		kJ/mol
+#	deltafH		-104.37		kcal/mol
+	-analytic	-8.1204e1 -3.3074e-2 8.2819e2 3.6014e1 1.2947e1
+#	Range		0-350
+	-Vm		37.524
+#	Extrapol	supcrt92
+#	Ref		HDN+78
+
+Talc
+	Mg3Si4O10(OH)2 + 6 H+ = 3 Mg+2 + 4 H2O + 4 SiO2
+	log_k		21.1383
+	-delta_H	-148.737	kJ/mol
+#	deltafH		-1410.92	kcal/mol
+	-analytic	1.1164e1 2.4724e-2 1.9810e4 -1.7568e1 -1.8241e6
+#	Range		0-350
+	-Vm		136.25
+#	Extrapol	supcrt92
+#	Ref		HDN+78, Wilson+06 match
+
+Tarapacaite
+	K2CrO4 = CrO4-2 + 2 K+
+	log_k		-0.4037
+	-delta_H	17.8238		kJ/mol
+#	deltafH		-335.4		kcal/mol
+	-analytic	2.7953e1 -1.0863e-2 -2.7589e3 -6.4154e0 -4.6859e1
+#	Range		0-200
+	-Vm		70.87 # Webmineral.com
+#	Extrapol	Constant H approx
+#	Ref		76del/hal
+
+Tenorite
+	CuO + 2 H+ = Cu+2 + H2O
+	log_k		7.6560
+	-delta_H	-64.5047	kJ/mol
+#	deltafH		-37.2		kcal/mol
+	-analytic	-8.9899e1 -1.8886e-2 6.0346e3 3.3517e1 9.4191e1
+#	Range		0-350
+	-Vm		12.22
+#	Extrapol	supcrt92
+#	Ref		HDN+78
+
+Tephroite
+	Mn2SiO4 + 4 H+ = SiO2 + 2 H2O + 2 Mn+2
+	log_k		23.0781
+	-delta_H	-160.1		kJ/mol
+#	deltafH		-1730.47	kJ/mol
+	-analytic	-3.2440e1 -1.1023e-2 8.8910e3 1.1691e1 1.3875e2
+#	Range		0-300
+	-Vm		47.52 # Webmineral.com
+#	Extrapol	Cp integration
+#	Ref		WEP+82
+
+Th
+	Th + 4 H+ + O2 = Th+4 + 2 H2O
+	log_k		209.6028
+	-delta_H	-1328.56	kJ/mol
+#	deltafH		0		kJ/mol
+	-analytic	-2.8256e1 -1.1963e-2 6.8870e4 4.2068e0 1.0747e3
+#	Range		0-300
+	-Vm		19.83 # thermo.com.V8.R6+.tdat
+#	Extrapol	Cp integration
+#	Ref		CWM89
+
+Th(NO3)4:5H2O
+	Th(NO3)4:5H2O = Th+4 + 4 NO3- + 5 H2O
+	log_k		1.7789
+	-delta_H	-18.1066	kJ/mol
+#	deltafH		-3007.35	kJ/mol
+	-analytic	-1.2480e2 -2.0405e-2 5.1601e3 4.6613e1 8.7669e1
+#	Range		0-200
+	-Vm		203.62 # thermo.com.V8.R6+.tdat
+#	Extrapol	Constant H approx
+#	Ref		WEP+82
+
+Th(SO4)2
+	Th(SO4)2 = Th+4 + 2 SO4-2
+	log_k		-20.3006
+	-delta_H	-46.1064	kJ/mol
+#	deltafH		-2542.12	kJ/mol
+	-analytic	-8.4525 -3.5442e-2 0 0 -1.1540e5
+#	Range		0-200
+	-Vm		100.39 # thermo.com.V8.R6+.tdat
+#	Extrapol	Constant H approx
+#	Ref		WEP+82
+
+Th2S3
+	Th2S3 + 5 H+ + 0.5 O2 = H2O + 2 Th+4 + 3 HS-
+	log_k		95.2290
+	-delta_H	-783.243	kJ/mol
+#	deltafH		-1082.89	kJ/mol
+	-analytic	-3.2969e2 -1.1090e-1 4.6877e4 1.2152e2 7.3157e2
+#	Range		0-300
+	-Vm		71.19 # thermo.com.V8.R6+.tdat
+#	Extrapol	Cp integration
+#	Ref		WEP+82
+
+Th7S12
+	Th7S12 + 16 H+ + O2 = 2 H2O + 7 Th+4 + 12 HS-
+	log_k		204.0740
+	-delta_H	-1999.4		kJ/mol
+#	deltafH		-4136.58	kJ/mol
+	-analytic	-2.1309e2 -1.4149e-1 9.8550e4 5.2042e1 1.6736e3
+#	Range		0-200
+	-Vm		248.02 # thermo.com.V8.R6+.tdat
+#	Extrapol	Constant H approx
+#	Ref		WEP+82
+
+ThCl4
+	ThCl4 = Th+4 + 4 Cl-
+	log_k		23.8491
+	-delta_H	-251.094	kJ/mol
+#	deltafH		-283.519	kcal/mol
+	-analytic	-5.9340 -4.1640e-2 9.8623e3 3.6804 1.6748e2
+#	Range		0-200
+	-Vm		81.45 # thermo.com.V8.R6+.tdat
+#	Extrapol	Constant H approx
+#	Ref		80lan/her
+
+ThS2
+	ThS2 + 2 H+ = Th+4 + 2 HS-
+	log_k		10.7872
+	-delta_H	-175.369	kJ/mol
+#	deltafH		-625.867	kJ/mol
+	-analytic	-3.7691e1 -2.3714e-2 8.4673e3 1.0970e1 1.4380e2
+#	Range		0-200
+	-Vm		40.57 # thermo.com.V8.R6+.tdat
+#	Extrapol	Constant H approx
+#	Ref		WEP+82
+
+Thenardite
+	Na2SO4 = SO4-2 + 2 Na+
+	log_k		-0.3091
+	-delta_H	-2.33394	kJ/mol
+#	deltafH		-1387.87	kJ/mol
+	-analytic	-2.1202e2 -7.1613e-2 5.1083e3 8.7244e1 7.9773e1
+#	Range		0-300
+	-Vm		53.33 # Marion+05
+#	Extrapol	Cp integration
+#	Ref		RHF79
+
+Thermonatrite
+	Na2CO3:H2O + H+ = H2O + HCO3- + 2 Na+
+	log_k		10.9623
+	-delta_H	-27.5869	kJ/mol
+#	deltafH		-1428.78	kJ/mol
+	-analytic	-1.4030e2 -3.5263e-2 5.7840e3 5.7528e1 9.0295e1
+#	Range		0-300
+	-Vm		54.92 # thermo.com.V8.R6+.tdat
+#	Extrapol	Cp integration
+#	Ref		WEP+82
+
+Thorianite
+	ThO2 + 4 H+ = Th+4 + 2 H2O
+	log_k		1.8624
+	-delta_H	-114.296	kJ/mol
+#	deltafH		-1226.4		kJ/mol
+	-analytic	-1.4249e1 -2.4645e-3 4.3110e3 -1.6605e-2 2.1598e5
+#	Range		0-300
+	-Vm		26.373 # thermo.com.V8.R6+.tdat
+#	Extrapol	Cp integration
+#	Ref		CWM89
+
+Ti
+	Ti + 2 H2O + O2 = Ti(OH)4
+	log_k		149.2978
+#	deltafH		0		kJ/mol
+	-Vm		10.631 # thermo.com.V8.R6+.tdat
+#	Ref		CWM89
+
+Ti2O3
+	Ti2O3 + 4 H2O + 0.5 O2 = 2 Ti(OH)4
+	log_k		42.9866
+#	deltafH		-1520.78	kJ/mol
+	-Vm		32.02 # gfw/density
+#	Ref		WEP+82
+
+Ti3O5
+	Ti3O5 + 6 H2O + 0.5 O2 = 3 Ti(OH)4
+	log_k		34.6557
+#	deltafH		-2459.24	kJ/mol
+	-Vm		48.93 # gfw/density
+#	Ref		WEP+82
+
+TiB2
+	TiB2 + 5 H2O + 2.5 O2 = Ti(OH)4 + 2 B(OH)3
+	log_k		312.4194
+#	deltafH		-323.883	kJ/mol
+	-Vm		15.37 # gfw/density
+#	Ref		WEP+82
+
+TiC
+	TiC + 3 H2O + 2 O2 = H+ + HCO3- + Ti(OH)4
+	log_k		181.8139
+#	deltafH		-184.346	kJ/mol
+	-Vm		12.15 # gfw/density
+#	Ref		WEP+82
+
+TiCl2
+	TiCl2 + 3 H2O + 0.5 O2 = Ti(OH)4 + 2 Cl- + 2 H+
+	log_k		70.9386
+#	deltafH		-514.012	kJ/mol
+	-Vm		37.95 # gfw/density
+#	Ref		WEP+82
+
+TiCl3
+	TiCl3 + 3.5 H2O + 0.25 O2 = Ti(OH)4 + 3 Cl- + 3 H+
+	log_k		39.3099
+#	deltafH		-720.775	kJ/mol
+	-Vm		58.42 # gfw/density
+#	Ref		WEP+82
+
+TiN
+	TiN + 3.5 H2O + 0.25 O2 = NH3 + Ti(OH)4
+	log_k		35.2344
+#	deltafH		-338.304	kJ/mol
+	-Vm		11.46 # gfw/density
+#	Ref		WEP+82
+
+Titanite
+	CaTiSiO5 + 2 H+ + H2O = Ca+2 + SiO2 + Ti(OH)4
+	log_k		719.5839
+#	deltafH		0		kcal/mol
+	-Vm		55.65
+#	Ref		RHF79
+
+Tobermorite-11A
+	Ca5Si6H11O22.5 + 10 H+ = 5 Ca+2 + 6 SiO2 + 10.5 H2O
+	log_k		65.6121
+	-delta_H	-286.861	kJ/mol
+#	deltafH		-2556.42	kcal/mol
+	-analytic	7.9123e1 3.9150e-2 2.9429e4 -3.9191e1 -2.4122e6
+#	Range		0-300
+	-Vm		286.81 # thermo.com.V8.R6+.tdat
+#	Extrapol	Cp integration
+#	Ref		82sar/bar
+
+Tremolite
+	Ca2Mg5Si8O22(OH)2 + 14 H+ = 2 Ca+2 + 5 Mg+2 + 8 H2O + 8 SiO2
+	log_k		61.2367
+	-delta_H	-406.404	kJ/mol
+#	deltafH		-2944.04	kcal/mol
+	-analytic	8.5291e1 4.6337e-2 3.9465e4 -5.4414e1 -3.1913e6
+#	Range		0-350
+	-Vm		272.92
+#	Extrapol	supcrt92
+#	Ref		HDN+78
+
+Trevorite
+	NiFe2O4 + 8 H+ = Ni+2 + 2 Fe+3 + 4 H2O
+	log_k		9.7876
+	-delta_H	-215.338	kJ/mol
+#	deltafH		-1081.15	kJ/mol
+	-analytic	-1.4322e2 -2.9429e-2 1.4518e4 4.5698e1 2.4658e2
+#	Range		0-200
+	-Vm		44.89 # Webmineral.com
+#	Extrapol	Constant H approx
+#	Ref		RHF79
+
+Tridymite
+	SiO2 = SiO2
+	log_k		-3.8278
+	-delta_H	31.3664		kJ/mol
+#	deltafH		-909.065	kJ/mol
+	-analytic	3.1594e2 6.9315e-2 -1.1358e4 -1.2219e2 -1.9299e2
+#	Range		0-200
+	-Vm		26.12 # Webmineral.com
+#	Extrapol	Constant H approx
+#	Ref		WEP+82
+
+Troilite
+	FeS + H+ = Fe+2 + HS-
+	log_k		-3.8184
+	-delta_H	-7.3296		kJ/mol
+#	deltafH		-101.036	kJ/mol
+	-analytic	-1.6146e2 -5.3170e-2 4.0461e3 6.4620e1 6.3183e1
+#	Range		0-300
+	-Vm		19.07 # Webmineral.com
+#	Extrapol	Cp integration
+#	Ref		RHF79
+
+U
+	U + 2 H+ + 1.5 O2 = H2O + UO2+2
+	log_k		212.7800
+	-delta_H	-1286.64	kJ/mol
+#	deltafH		0		kJ/mol
+	-analytic	-2.4912e2 -4.7104e-2 8.1115e4 8.7008e1 -1.0158e6
+#	Range		0-300
+	-Vm		12.49 # Webelements.com
+#	Extrapol	Cp integration
+#	Ref		CWM89
+
+U2O2Cl5
+	U2O2Cl5 = U+4 + UO2+ + 5 Cl-
+	log_k		19.2752
+	-delta_H	-254.325	kJ/mol
+#	deltafH		-2197.4		kJ/mol
+	-analytic	-4.3945e2 -1.6239e-1 2.1694e4 1.7551e2 3.3865e2
+#	Range		0-300
+	-Vm		142.48 # gfw/density
+#	Extrapol	Cp integration
+#	Ref		92gre/fug
+
+U3S5
+	U3S5 + 5 H+ = U+4 + 2 U+3 + 5 HS-
+	log_k		-0.3680
+	-delta_H	-218.942	kJ/mol
+#	deltafH		-1431		kJ/mol
+	-analytic	-1.1011e2 -6.7959e-2 1.0369e4 3.8481e1 1.7611e2
+#	Range		0-200
+	-Vm		106.12 # gfw/density
+#	Extrapol	Constant H approx
+#	Ref		92gre/fug
+
+UC
+	UC + 2 H+ + 1.75 O2 = 0.5 H2O + HCO3- + U+3
+	log_k		194.8241
+	-delta_H	-1202.82	kJ/mol
+#	deltafH		-97.9		kJ/mol
+	-analytic	-4.6329e1 -4.4600e-2 6.1417e4 1.9566e1 9.5836e2
+#	Range		0-300
+	-Vm		18.34 # gfw/density
+#	Extrapol	Cp integration
+#	Ref		92gre/fug
+
+UCl3
+	UCl3 = U+3 + 3 Cl-
+	log_k		13.0062
+	-delta_H	-126.639	kJ/mol
+#	deltafH		-863.7		kJ/mol
+	-analytic	-2.6388e2 -1.0241e-1 1.1629e4 1.0846e2 1.8155e2
+#	Range		0-300
+	-Vm		62.62 # gfw/density
+#	Extrapol	Cp integration
+#	Ref		92gre/fug
+
+UCl4
+	UCl4 = U+4 + 4 Cl-
+	log_k		21.9769
+	-delta_H	-240.719	kJ/mol
+#	deltafH		-1018.8		kJ/mol
+	-analytic	-3.6881e2 -1.3618e-1 1.9685e4 1.4763e2 3.0727e2
+#	Range		0-300
+	-Vm		78.00 # gfw/density
+#	Extrapol	Cp integration
+#	Ref		92gre/fug
+
+UCl6
+	UCl6 + 2 H2O = UO2+2 + 4 H+ + 6 Cl-
+	log_k		57.5888
+	-delta_H	-383.301	kJ/mol
+#	deltafH		-1066.5		kJ/mol
+	-analytic	-4.5589e2 -1.9203e-1 2.8029e4 1.9262e2 4.3750e2
+#	Range		0-300
+	-Vm		125.21 # gfw/density
+#	Extrapol	Cp integration
+#	Ref		92gre/fug
+
+UH3(beta)
+	UH3 + 3 H+ + 1.5 O2 = U+3 + 3 H2O
+	log_k		199.7683
+	-delta_H	-1201.43	kJ/mol
+#	deltafH		-126.98		kJ/mol
+	-analytic	5.2870e1 4.2151e-3 6.0167e4 -2.2701e1 1.0217e3
+#	Range		0-200
+	-Vm		22.01 # gfw/density
+#	Extrapol	Constant H approx
+#	Ref		92gre/fug
+
+UN
+	UN + 3 H+ = NH3 + U+3
+	log_k		41.7130
+	-delta_H	-280.437	kJ/mol
+#	deltafH		-290		kJ/mol
+	-analytic	-1.6393e2 -1.1679e-3 2.8845e3 6.5637e1 3.0122e6
+#	Range		0-300
+	-Vm		45.85 # gfw/density
+#	Extrapol	Cp integration
+#	Ref		92gre/fug
+
+UO2(NO3)2
+	UO2(NO3)2 = UO2+2 + 2 NO3-
+	log_k		11.9598
+	-delta_H	-81.6219	kJ/mol
+#	deltafH		-1351		kJ/mol
+	-analytic	-1.2216e1 -1.1261e-2 3.9895e3 5.7166 6.7751e1
+#	Range		0-200
+	-Vm		140.23 # gfw/density
+#	Extrapol	Constant H approx
+#	Ref		92gre/fug
+
+UO2(NO3)2:6H2O
+	UO2(NO3)2:6H2O = UO2+2 + 2 NO3- + 6 H2O
+	log_k		2.3189
+	-delta_H	19.8482		kJ/mol
+#	deltafH		-3167.5		kJ/mol
+	-analytic	-1.4019e2 -4.3682e-2 2.7842e3 5.9070e1 4.3486e1
+#	Range		0-300
+	-Vm		178.88 # thermo.com.V8.R6+.tdat
+#	Extrapol	Cp integration
+#	Ref		92gre/fug
+
+UO2(OH)2(beta)
+	UO2(OH)2 + 2 H+ = UO2+2 + 2 H2O
+	log_k		4.9457
+	-delta_H	-56.8767	kJ/mol
+#	deltafH		-1533.8		kJ/mol
+	-analytic	-1.7478e1 -1.6806e-3 3.4226e3 4.6260 5.3412e1
+#	Range		0-300
+	-Vm		51.31 # thermo.com.V8.R6+.tdat
+#	Extrapol	Cp integration
+#	Ref		92gre/fug
+
+UO2SO4
+	UO2SO4 = SO4-2 + UO2+2
+	log_k		1.9681
+	-delta_H	-83.4616	kJ/mol
+#	deltafH		-1845.14	kJ/mol
+	-analytic	-1.5677e2 -6.5310e-2 6.7411e3 6.2867e1 1.0523e2
+#	Range		0-300
+	-Vm		111.61 # gfw/density
+#	Extrapol	Cp integration
+#	Ref		92gre/fug
+
+UO2SO4:3H2O
+	UO2SO4:3H2O = SO4-2 + UO2+2 + 3 H2O
+	log_k		-1.4028
+	-delta_H	-34.6176	kJ/mol
+#	deltafH		-2751.5		kJ/mol
+	-analytic	-5.0134e1 -1.0321e-2 3.0505e3 1.6799e1 5.1818e1
+#	Range		0-200
+	-Vm		108.34 # thermo.com.V8.R6+.tdat
+#	Extrapol	Constant H approx
+#	Ref		92gre/fug
+
+UO3(beta)
+	UO3 + 2 H+ = H2O + UO2+2
+	log_k		8.3095
+	-delta_H	-84.5383	kJ/mol
+#	deltafH		-1220.3		kJ/mol
+	-analytic	-1.2298e1 -1.7800e-3 4.5621e3 2.3593 7.1191e1
+#	Range		0-300
+	-Vm		34.46 # thermo.com.V8.R6+.tdat
+#	Extrapol	Constant H approx
+#	Ref		92gre/fug
+
+Uraninite
+	UO2 + 4 H+ = U+4 + 2 H2O
+	log_k		-4.8372
+	-delta_H	-77.8767	kJ/mol
+#	deltafH		-1085		kJ/mol
+	-analytic	-7.5776e1 -1.0558e-2 5.9677e3 2.1853e1 9.3142e1
+#	Range		0-325
+	-Vm		24.638
+#	Extrapol	Cp integration
+#	Ref		CWM89, SSB97 match
+
+Vaesite
+	NiS2 + H2O = 0.25 H+ + 0.25 SO4-2 + Ni+2 + 1.75 HS-
+	log_k		-26.7622
+	-delta_H	110.443		kJ/mol
+#	deltafH		-32.067		kcal/mol
+	-analytic	1.6172e1 -2.2673e-2 -8.2514e3 -3.4392 -1.4013e2
+#	Range		0-200
+	-Vm		27.697 # thermo.com.V8.R6+.tdat
+#	Extrapol	Constant H approx
+#	Ref		78vau/cra
+
+Wairakite
+	CaAl2Si4O10(OH)4 + 8 H+ = Ca+2 + 2 Al+3 + 4 SiO2 + 6 H2O
+	log_k		18.0762
+	-delta_H	-237.781	kJ/mol
+#	deltafH		-1579.33	kcal/mol
+	-analytic	-1.7914e1 3.2944e-3 2.2782e4 -9.0981 -1.6934e6
+#	Range		0-350
+	-Vm		186.87
+#	Extrapol	supcrt92
+#	Ref		HDN+78
+
+Wollastonite
+	CaSiO3 + 2 H+ = Ca+2 + H2O + SiO2
+	log_k		13.7605
+	-delta_H	-76.5756	kJ/mol
+#	deltafH		-389.59		kcal/mol
+	-analytic	3.0931e1 6.7466e-3 5.1749e3 -1.3209e1 -3.4579e5
+#	Range		0-350
+	-Vm		39.93
+#	Extrapol	supcrt92
+#	Ref		HDN+78
+
+Wurtzite
+	ZnS + H+ = HS- + Zn+2
+	log_k		-9.1406
+	-delta_H	22.3426		kJ/mol
+#	deltafH		-45.85		kcal/mol
+	-analytic	-1.5446e2 -4.8874e-2 2.4551e3 6.1278e1 3.8355e1
+#	Range		0-350
+	-Vm		23.846
+#	Extrapol	supcrt92
+#	Ref		HDN+78
+
+Wustite
+	Fe.947O + 2 H+ = 0.106 Fe+3 + 0.841 Fe+2 + H2O
+	log_k		12.4113
+	-delta_H	-102.417	kJ/mol
+#	deltafH		-266.265	kJ/mol
+	-analytic	-7.6919e1 -1.8433e-2 7.3823e3 2.8312e1 1.1522e2
+#	Range		0-300
+	-Vm		12.04 # thermo.com.V8.R6+.tdat
+#	Extrapol	Cp integration
+#	Ref		WEP+82
+
+Xonotlite
+	Ca6Si6O17(OH)2 + 12 H+ = 6 Ca+2 + 6 SiO2 + 7 H2O
+	log_k		91.8267
+	-delta_H	-495.457	kJ/mol
+#	deltafH		-2397.25	kcal/mol
+	-analytic	1.6080e3 3.7309e-1 -2.2548e4 -6.2716e2 -3.8346e2
+#	Range		0-200
+	-Vm		264.81 # thermo.com.V8.R6+.tdat
+#	Extrapol	Constant H approx
+#	Ref		82sar/bar
+
+Zincite
+	ZnO + 2 H+ = H2O + Zn+2
+	log_k		11.2087
+	-delta_H	-88.7638	kJ/mol
+#	deltafH		-350.46		kJ/mol
+	-analytic	-8.6681e1 -1.9324e-2 7.1034e3 3.2256e1 1.1087e2
+#	Range		0-350
+	-Vm		14.338
+#	Extrapol	supcrt92, Cp integration
+#	Ref		SSW+97, CWM89 match
+
+Zn
+	Zn + 2 H+ + 0.5 O2 = H2O + Zn+2
+	log_k		68.8035
+	-delta_H	-433.157	kJ/mol
+#	deltafH		0		kJ/mol
+	-analytic	-6.4131e1 -2.0009e-2 2.3921e4 2.3702e1 3.7329e2
+#	Range		0-300
+	-Vm		9.162 # thermo.com.V8.R6+.tdat
+#	Extrapol	Cp integration
+#	Ref		CWM89
+
+Zn(NO3)2:6H2O
+	Zn(NO3)2:6H2O = Zn+2 + 2 NO3- + 6 H2O
+	log_k		3.4102
+	-delta_H	24.7577		kJ/mol
+#	deltafH		-2306.8		kJ/mol
+	-analytic	-1.7152e2 -1.6875e-2 5.6291e3 6.5094e1 9.5649e1
+#	Range		0-200
+	-Vm		144.06 # gfw/density
+#	Extrapol	Constant H approx
+#	Ref		WEP+82
+
+Zn(OH)2(beta)
+	Zn(OH)2 + 2 H+ = Zn+2 + 2 H2O
+	log_k		11.9341
+	-delta_H	-83.2111	kJ/mol
+#	deltafH		-641.851	kJ/mol
+	-analytic	-7.7810e1 -7.8548e-3 7.1994e3 2.7455e1 1.2228e2
+#	Range		0-200
+	-Vm		32.60 # gfw/density
+#	Extrapol	Constant H approx
+#	Ref		WEP+82
+
+Zn(OH)2(epsilon)
+	Zn(OH)2 + 2 H+ = Zn+2 + 2 H2O
+	log_k		11.6625
+	-delta_H	-81.7811	kJ/mol
+#	deltafH		-643.281	kJ/mol
+	-analytic	-7.7938e1 -7.8767e-3 7.1282e3 2.7496e1 1.2107e2
+#	Range		0-200
+	-Vm		32.60 # gfw/density
+#	Extrapol	Constant H approx
+#	Ref		WEP+82
+
+Zn2SiO4
+	Zn2SiO4 + 4 H+ = SiO2 + 2 H2O + 2 Zn+2
+	log_k		13.8695
+	-delta_H	-119.399	kJ/mol
+#	deltafH		-1636.75	kJ/mol
+	-analytic	2.0970e2 5.3663e-2 -1.2724e2 -8.5445e1 -2.2336
+#	Range		0-200
+	-Vm		55.03 # Webmineral.com
+#	Extrapol	Constant H approx
+#	Ref		WEP+82
+
+ZnCl2
+	ZnCl2 = Zn+2 + 2 Cl-
+	log_k		7.0880
+	-delta_H	-72.4548	kJ/mol
+#	deltafH		-415.09		kJ/mol
+	-analytic	-1.6157e1 -2.5405e-2 2.6505e3 8.8584 4.5015e1
+#	Range		0-200
+	-Vm		46.84 # gfw/density
+#	Extrapol	Constant H approx
+#	Ref		WEP+82
+
+ZnCr2O4
+	ZnCr2O4 + 8 H+ = Zn+2 + 2 Cr+3 + 4 H2O
+	log_k		7.9161
+	-delta_H	-221.953	kJ/mol
+#	deltafH		-370.88		kcal/mol
+	-analytic	-1.7603e2 -1.0217e-2 1.7414e4 5.1966e1 2.9577e2
+#	Range		0-200
+	-Vm		44.03 # thermo.com.V8.R6+.tdat
+#	Extrapol	Constant H approx
+#	Ref		76del/hal
+
+ZnSO4
+	ZnSO4 = SO4-2 + Zn+2
+	log_k		3.5452
+	-delta_H	-80.132		kJ/mol
+#	deltafH		-982.855	kJ/mol
+	-analytic	6.9905 -1.8046e-2 2.2566e3 -2.2819 3.8318e1
+#	Range		0-200
+	-Vm		45.61 # gfw/density
+#	Extrapol	Constant H approx
+#	Ref		WEP+82
+
+ZnSO4:6H2O
+	ZnSO4:6H2O = SO4-2 + Zn+2 + 6 H2O
+	log_k		-1.6846
+	-delta_H	-0.412008	kJ/mol
+#	deltafH		-2777.61	kJ/mol
+	-analytic	-1.4506e2 -1.8736e-2 5.2179e3 5.3121e1 8.8657e1
+#	Range		0-200
+	-Vm		130.08 # gfw/density
+#	Extrapol	Constant H approx
+#	Ref		WEP+82
+
+Zoisite
+	Ca2Al3(SiO4)3OH + 13 H+ = 2 Ca+2 + 3 Al+3 + 3 SiO2 + 7 H2O
+	log_k		43.3017
+	-delta_H	-458.131	kJ/mol
+#	deltafH		-1643.69	kcal/mol
+	-analytic	2.5321 -3.5886e-2 1.9902e4 -6.2443 3.1055e2
+#	Range		0-350
+	-Vm		135.9
+#	Extrapol	supcrt92
+#	Ref		HDN+78 differ by 2.5 log K at 0C, 0.6 log K at 350C
+
+#----------
+# 15 gases
+#----------
+
+C2H4(g)
+	C2H4 = C2H4
+	log_k		-2.323631
+	-delta_H	-3.930		kcal/mol
+	-analytic	-14.5616 0.0176 2192.2 0 0 -3.8657e-6
+#	Range		0-350
+	-T_c		283 # K
+	-P_c		50.53
+	-Omega		0.085 # http://webserver.dmt.upm.es/~isidoro/dat1/eGAS.pdf
+#	Extrapol	supcrt92
+#	Ref		Sho93
+
+C2H6(g)
+	C2H6 = C2H6
+	log_k		-2.93276
+	-delta_H	-4.509		kcal/mol
+	-analytic	-23.1154 0.0354 3289.1 0 0 -1.5637e-5
+#	Range		0-350
+	-T_c		305 # K
+	-P_c		48.16
+	-Omega		0.100 # http://webserver.dmt.upm.es/~isidoro/dat1/eGAS.pdf
+#	Extrapol	supcrt92
+#	Ref		HOK+98	
+
+C3H8(g)
+	C3H8 = C3H8
+	log_k		-2.876
+	-analytic	1.885	-2.55e-2 0 0 0 3.20e-5 # Not the best
+#	Range		0-350
+	-T_c		369.522 # K
+	-P_c		42.4924
+	-Omega		0.152 # http://webserver.dmt.upm.es/~isidoro/dat1/eGAS.pdf
+#	Extrapol	supcrt92
+#	Ref		HOK+98
+
+CH4(g)
+	CH4 = CH4 
+	log_k		-2.8502
+	-delta_H	-13.0959	kJ/mol
+#	deltafH		-17.88		kcal/mol
+	-analytic	-24.027 4.7146e-3 372.27 6.4264 2.3362e5
+#	Range		0-350
+	-T_c		190.6 # K
+	-P_c		45.40
+	-Omega		0.008 # phreeqc.dat
+#	Extrapol	supcrt92
+#	Ref		WEP+82, Kel60
+
+CO(g)
+	CO = CO
+	log_k		-3.0068
+	-delta_H	-10.4349	kJ/mol
+#	deltafH		-26.416		kcal/mol
+	-analytic	-8.0849 9.2114e-3 0 0 2.0813e5
+#	Range		0-350
+	-T_c		133 # K
+	-P_c		34.54
+	-Omega		0.049 # http://webserver.dmt.upm.es/~isidoro/dat1/eGAS.pdf
+#	Extrapol	supcrt92
+#	Ref		Sho93
+
+CO2(g)
+	CO2 + H2O = H+ + HCO3-   
+	log_k		-7.8136
+	-delta_H	-10.5855	kJ/mol
+#	deltafH		-94.051		kcal/mol
+	-analytic	-8.5938e1 -3.0431e-2 2.0702e3 3.2427e1 3.2328e1
+#	Range		0-350
+	-T_c		304.25 # K
+	-P_c		72.83 # atm, 7.38 MPa, http://webbook.nist.gov/cgi/cbook.cgi?ID=C124389&Units=SI&Mask=4#Thermo-Phase
+	-Omega		0.225 # http://webserver.dmt.upm.es/~isidoro/dat1/eGAS.pdf
+#	Extrapol	supcrt92
+#	Ref		WEP+82, Kel60
+
+H2(g)
+	H2 = H2
+	log_k		-3.1050
+	-delta_H	-4.184		kJ/mol
+#	deltafH		0		kcal/mol
+	-analytic	-9.3114 4.6473e-3 -49.335 1.4341 1.2815e5
+#	Range		0-350
+	-T_c		33.2 # K
+	-P_c		12.80
+	-Omega		0.225 # phreeqc.dat
+#	Extrapol	supcrt92
+#	Ref		WEP+82, Kel60
+
+H2O(g)
+	H2O = H2O       
+	log_k		1.5854
+	-delta_H	-43.4383	kJ/mol
+#	deltafH		-57.935		kcal/mol
+	-analytic	-1.4782e1 1.0752e-3 2.7519e3 2.7548 4.2945e1
+#	Range		0-350
+	-T_c		647.3 # K
+	-P_c		218.31
+	-Omega		0.344 # http://webserver.dmt.upm.es/~isidoro/dat1/eGAS.pdf
+#	Extrapol	supcrt92
+#	Ref		Joh90
+
+H2S(g)
+	H2S = H+ + HS-     
+	log_k		-7.9759
+	-delta_H	4.5229		kJ/mol
+#	deltafH		-4.931		kcal/mol
+	-analytic	-97.354 -3.1576e-2 1.8285e3 37.44 28.56
+#	Range		0-350
+	-T_c		373.2 # K
+	-P_c		88.20
+	-Omega		0.1
+#	Extrapol	supcrt92
+#	Ref		WEP+82, Kel60
+
+N2(g)
+	N2 = N2
+	log_k		-3.1864 
+	-delta_H	-10.4391	kJ/mol
+#	deltafH		0		kcal/mol
+	-analytic	-58.453 1.818e-3 3199 17.909 -27460 # phreeqc.dat
+#	Range		0-350
+	-T_c		126.2 # K
+	-P_c		33.50
+	-Omega		0.039
+#	Extrapol	supcrt92
+#	Ref		WEP+82, Kel60
+
+NH3(g)
+	NH3 = NH3       
+	log_k		1.7966
+	-delta_H	-35.2251	kJ/mol
+#	deltafH		-11.021		kcal/mol
+	-analytic	-18.758 3.3670e-4 2.5113e3 4.8619 39.192
+#	Range		0-350
+	-T_c		405.6 # K
+	-P_c		111.3
+	-Omega		0.25
+#	Extrapol	supcrt92
+#	Ref		WEP+82, Kel60
+
+NO(g)
+	NO + 0.5 H2O + 0.25 O2 = H+ + NO2- 
+	log_k		0.7554
+	-delta_H	-48.8884	kJ/mol
+#	deltafH		90.241		kJ/mol
+	-analytic	8.2147 -1.2708e-1 -6.0593e3 2.0504e1 -9.4551e1
+#	Range		0-300
+	-T_c		180 # K
+	-P_c		64.64
+	-Omega		0.607 # http://webserver.dmt.upm.es/~isidoro/dat1/eGAS.pdf
+#	Extrapol	supcrt92, Cp integration
+#	Ref		AS01, WEP+82 differ by 0.2 log K at 0C, 17 log K at 350C !! flag
+
+NO2(g)
+	NO2 + 0.5 H2O + 0.25 O2 = H+ + NO3- 
+	log_k		8.3673
+	-delta_H	-94.0124	kJ/mol
+#	deltafH		33.154		kJ/mol
+	-analytic	9.4389e1 -2.7511e-1 -1.6783e4 2.1127e1 -2.6191e2
+#	Range		0-300
+	-T_c		431 # K
+	-P_c		99.67
+	-Omega		0 # Not found
+#	Extrapol	Cp integration
+#	Ref		WEP+82
+
+O2(g)
+	O2 = O2       
+	log_k		-2.8983
+	-delta_H	-12.1336	kJ/mol
+#	deltafH		0		kcal/mol
+	-analytic	-7.5001 7.8981e-3 0.0 0.0 2.0027e5
+#	Range		0-300
+	-T_c		154.6 # K phreeqc.dat
+	-P_c		49.80 # phreeqc.dat
+	-Omega		0.021 # phreeqc.dat
+#	Extrapol	supcrt92
+#	Ref		WEP+82, Kel60
+
+SO2(g)
+	SO2 = SO2
+	log_k		0.1700
+	-delta_H	0
+#	deltafH		0		kcal/mol
+	-analytic	-2.0205e1 2.8861e-3 1.4862e3 5.2958 1.2721e5
+#	Range		0-300
+	-T_c		430 # K
+	-P_c		77.67
+	-Omega		0.251 # http://webserver.dmt.upm.es/~isidoro/dat1/eGAS.pdf
+#	Extrapol	supcrt92
 #	Ref		WEP+82, Kel60
\ No newline at end of file
diff --git a/llnl-organics/llnl_organics.dat b/llnl-organics/llnl_organics.dat
index d88d35d9..491b2c57 100644
--- a/llnl-organics/llnl_organics.dat
+++ b/llnl-organics/llnl_organics.dat
@@ -1,22834 +1,22834 @@
-#  $Id: llnl.dat 4023 2010-02-09 21:02:42Z dlpark $
-#Data are from 'thermo.com.V8.R6.230' prepared by Jim Johnson at
-#Lawrence Livermore National Laboratory, in Geochemist's Workbench
-#format. Converted to Phreeqc format by Greg Anderson with help from
-#David Parkhurst. A few organic species have been omitted.  
-
-#Delta H of reaction calculated from Delta H of formations given in
-#thermo.com.V8.R6.230 (8 Mar 2000).
-
-#Note that species have various valid temperature ranges, noted in
-#the Range parameter. However, Phreeqc at present makes no use of
-#this parameter, so it is the user's responsibility to remain in the
-#valid temperature range for all the data used.
-
-#This version is relatively untested. Kindly send comments or
-#corrections to Greg Anderson at greg@geology.utoronto.ca.
-
-LLNL_AQUEOUS_MODEL_PARAMETERS
--temperatures
-         0.0100   25.0000   60.0000  100.0000
-       150.0000  200.0000  250.0000  300.0000
-#debye huckel a (adh)
--dh_a
-         0.4939    0.5114    0.5465    0.5995
-         0.6855    0.7994    0.9593    1.2180
-#debye huckel b (bdh)
--dh_b
-         0.3253    0.3288    0.3346    0.3421
-         0.3525    0.3639    0.3766    0.3925
--bdot
-         0.0374    0.0410    0.0438    0.0460
-         0.0470    0.0470    0.0340    0.0000
-#cco2   (coefficients for the Drummond (1981) polynomial)
--co2_coefs
-        -1.0312              0.0012806
-          255.9                 0.4445
-      -0.001606
-NAMED_EXPRESSIONS
-#
-# formation of O2 from H2O 
-# 2H2O =  O2 + 4H+ + 4e-  
-#
-	Log_K_O2
-	 	log_k      -85.9951
-		-delta_H	559.543	kJ/mol	# Calculated enthalpy of reaction	O2
-#	Enthalpy of formation:	-2.9 kcal/mol
-	        -analytic   38.0229    7.99407E-03   -2.7655e+004  -1.4506e+001  199838.45
-#	Range:  0-300
-
-
-SOLUTION_MASTER_SPECIES
-
-#element species        alk     gfw_formula     element_gfw
-
-Acetate	 CH3COO-	0.0	CH3COO-		59.0252
-Ag	 Ag+		0.0	Ag		107.8682
-Ag(1)	 Ag+		0	Ag
-Ag(2)	 Ag+2   	0	Ag
-Al       Al+3           0.0     Al              26.9815
-Alkalinity HCO3-        1.0     Ca0.5(CO3)0.5   50.05
-Am	 Am+3		0.0	Am		243.0000
-Am(+2)	 Am+2		0.0	Am
-Am(+3)	 Am+3		0.0	Am
-Am(+4)	 Am+4		0.0	Am
-Am(+5)	 AmO2+		0.0	Am
-Am(+6)	 AmO2+2		0.0	Am
-Ar	 Ar		0.0	Ar		39.948
-As	 H2AsO4-	0.0	As		74.9216
-As(-3)	 AsH3		0.0	As
-As(+3)	 H2AsO3-	0.0	As
-As(+5)	 H2AsO4-	0.0	As
-Au	 Au+		0.0	Au		196.9665
-Au(+1)	 Au+		0.0	Au
-Au(+3)	 Au+3		0.0	Au
-#B        H3BO3          0.0     B               10.811
-B        B(OH)3         0.0     B               10.811
-B(3)	 B(OH)3	 	0	B
-B(-5)	 BH4-	 	0	B
-Ba       Ba+2           0.0     Ba              137.3270
-Be	 Be+2		0.0	Be		9.0122
-Br       Br-            0.0     Br              79.904
-Br(-03)	 Br3- 		0	Br
-Br(-1)	 Br-		0	Br
-Br(0)	 Br2		0	Br
-Br(1)	 BrO-		0	Br
-Br(5)	 BrO3-		0	Br
-Br(7)	 BrO4-		0	Br
-C(-4)	 CH4		0.0	CH4
-C(-3)	 C2H6		0.0	C2H6
-C(-2.667) C3H8		0	C3H8
-C(-2)	 C2H4		0.0	C2H4
-C(-1.14) C7H8	 	0	C7H8
-C(-1)	 C6H6		0	C6H6
-C(-0.667) C6H5OH	0	C6H5OH
-C(-.286) C7H6O2		0	C7H6O2
-C        HCO3-          1.0     HCO3		12.0110 
-C(+1)	 C3H7COOH	0	C3H7COOH	
-C(+2)	 CO		0	C
-C(+4)    HCO3-          1.0     HCO3
-Ca       Ca+2           0.0     Ca              40.078
-Cyanide  Cyanide-	1.0     CN		26.
-Cd       Cd+2           0.0     Cd              112.411
-Ce	 Ce+3		0.0	Ce		140.115
-Ce(+2)	 Ce+2		0.0	Ce
-Ce(+3)	 Ce+3		0.0	Ce
-Ce(+4)	 Ce+4		0.0	Ce
-Cl       Cl-            0.0     Cl              35.4527
-Cl(-1)	 Cl-		0	Cl
-Cl(1)	 ClO-		0	Cl
-Cl(3)	 ClO2-		0	Cl
-Cl(5)	 ClO3-		0	Cl
-Cl(7)	 ClO4-		0	Cl
-Co	 Co+2		0.0	Co		58.9332
-Co(+2)	 Co+2		0.0	Co
-Co(+3)	 Co+3		0.0	Co
-Cr	 CrO4-2		0.0	CrO4-2  	51.9961
-Cr(+2)	 Cr+2		0.0	Cr
-Cr(+3)	 Cr+3		0.0	Cr
-Cr(+5)	 CrO4-3		0.0	Cr
-Cr(+6)	 CrO4-2		0.0	Cr
-Cs	 Cs+		0.0	Cs		132.9054
-Cu       Cu+2           0.0     Cu              63.546
-Cu(+1)   Cu+1           0.0     Cu
-Cu(+2)   Cu+2           0.0     Cu
-Dy	 Dy+3		0.0	Dy		162.50
-Dy(+2)	 Dy+2		0.0	Dy
-Dy(+3)	 Dy+3		0.0	Dy
-E        e-             0.0     0.0             0.0
-Er	 Er+3		0.0	Er		167.26
-Er(+2)	 Er+2		0.0	Er
-Er(+3)	 Er+3		0.0	Er
-#Ethylene C2H4	        0.0     C2H4	        28.0536 
-Eu	 Eu+3		0.0	Eu		151.965
-Eu(+2)	 Eu+2		0.0	Eu
-Eu(+3)	 Eu+3		0.0	Eu
-F        F-             0.0     F               18.9984
-Fe       Fe+2           0.0     Fe              55.847
-Fe(+2)   Fe+2           0.0     Fe
-Fe(+3)   Fe+3           -2.0    Fe
-Ga	 Ga+3		0.0	Ga		69.723
-Gd	 Gd+3		0.0	Gd		157.25
-Gd(+2)	 Gd+2		0.0	Gd
-Gd(+3)	 Gd+3		0.0	Gd
-H        H+             -1.     H               1.0079
-H(0)     H2             0.0     H
-H(+1)    H+             -1.     0.0
-He	 He		0.0	He		4.0026
-He(0)	 He		0.0	He
-Hf	 Hf+4		0.0	Hf		178.49
-Hg	 Hg+2		0.0	Hg		200.59
-Hg(+1)	 Hg2+2		0.0	Hg
-Hg(+2)	 Hg+2		0.0	Hg
-Ho	 Ho+3		0.0	Ho		164.9303
-Ho(+2)	 Ho+2		0.0	Ho
-Ho(+3)	 Ho+3		0.0	Ho
-I	 I-		0.0	I		126.9045
-I(-03)   I3-		0	I
-I(-1)	 I-		0.0	I
-I(+1)	 IO-		0.0	I
-I(+5)	 IO3-		0.0	I
-I(+7)	 IO4-		0.0	I
-In	 In+3		0.0	In		114.82
-K        K+             0.0     K               39.0983
-Kr	 Kr		0.0	Kr		83.80
-Kr(0)	 Kr		0.0	Kr
-La	 La+3		0.0	La		138.9055
-La(2)	 La+2		0	La
-La(3)	 La+3		0	La
-Li       Li+            0.0     Li              6.9410
-Lu	 Lu+3		0.0	Lu		174.967
-Mg       Mg+2           0.0     Mg              24.305
-Mn       Mn+2           0.0     Mn              54.938
-Mn(+2)   Mn+2           0.0     Mn
-Mn(+3)   Mn+3           0.0     Mn
-Mn(+6)   MnO4-2		0	Mn
-Mn(+7)   MnO4-		0	Mn
-Mo	 MoO4-2		0.0	Mo		95.94
-N        NH3            1.0     N               14.0067
-N(-3)    NH3            1.0     N
-N(-03)   N3-		0.0	N
-N(0)     N2             0.0     N
-N(+3)    NO2-           0.0     N
-N(+5)    NO3-           0.0     N
-Na       Na+            0.0     Na              22.9898
-Nd	 Nd+3		0.0	Nd		144.24
-Nd(+2)	 Nd+2		0.0	Nd
-Nd(+3)	 Nd+3		0.0	Nd
-Ne	 Ne		0.0	Ne		20.1797
-#Ne(0)	 Ne		0.0	Ne
-Ni	 Ni+2		0.0	Ni		58.69
-Np	 Np+4		0.0	Np		237.048
-Np(+3)	 Np+3		0.0	Np
-Np(+4)	 Np+4		0.0	Np
-Np(+5)	 NpO2+		0.0	Np
-Np(+6)	 NpO2+2		0.0	Np
-O        H2O            0.0     O               15.994
-O(-2)    H2O            0.0     0.0
-O(0)     O2             0.0     O
-O_phthalate O_phthalate-2 0 1 1
-P        HPO4-2         2.0     P               30.9738
-P(-3)	 PH4+		0	P
-P(5)     HPO4-2         2.0     P
-Pb       Pb+2           0.0     Pb              207.20 
-Pb(+2)	 Pb+2		0.0	Pb
-Pb(+4)	 Pb+4		0.0	Pb
-Pd	 Pd+2		0.0	Pd		106.42
-Pm	 Pm+3		0.0	Pm		147.00
-Pm(+2)	 Pm+2		0.0	Pm
-Pm(+3)	 Pm+3		0.0	Pm
-Pr	 Pr+3		0.0	Pr		140.9076
-Pr(+2)	 Pr+2		0.0	Pr
-Pr(+3)	 Pr+3		0.0	Pr
-Pu	 Pu+4		0.0	Pu		244.00
-Pu(+3)	 Pu+3		0.0	Pu
-Pu(+4)	 Pu+4		0.0	Pu
-Pu(+5)	 PuO2+		0.0	Pu
-Pu(+6)	 PuO2+2		0.0	Pu
-Ra	 Ra+2		0.0	Ra		226.025
-Rb	 Rb+		0.0	Rb		85.4678
-Re	 ReO4-		0.0	Re		186.207
-Rn	 Rn		0.0	Rn		222.00
-Ru	 RuO4-2		0.0	Ru		101.07
-Ru(+2)	 Ru+2		0.0	Ru
-Ru(+3)	 Ru+3		0.0	Ru
-Ru(+4)	 Ru(OH)2+2	0.0	Ru
-Ru(+6)	 RuO4-2		0.0	Ru
-Ru(+7)	 RuO4-		0.0	Ru
-Ru(+8)	 RuO4		0.0	Ru
-S	 SO4-2          0.0     SO4             32.066
-S(-2)	 HS-            1.0     S
-S(+2)	 S2O3-2		0.0	S
-S(+3)	 S2O4-2		0.0	S
-S(+4)	 SO3-2		0.0	S
-S(+5)	 S2O5-2		0.0	S
-S(+6)	 SO4-2          0.0     SO4
-S(+7)	 S2O8-2		0.0	S
-S(+8)	 HSO5-		0.0	S
-Sb	 Sb(OH)3	0.0	Sb		121.75
-Sc	 Sc+3		0.0	Sc		44.9559
-Se	 SeO3-2		0.0	Se		78.96
-Se(-2)	 HSe-		0.0	Se
-Se(+4)	 SeO3-2		0.0	Se
-Se(+6)	 SeO4-2		0.0	Se
-Si       SiO2           0.0     SiO2            28.0855
-Sm	 Sm+3		0.0	Sm		150.36
-Sm(+2)	 Sm+2		0.0	Sm
-Sm(+3)	 Sm+3		0.0	Sm
-Sn	 Sn+2		0.0	Sn		118.71
-Sn(+2)	 Sn+2		0.0	Sn
-Sn(+4)	 Sn+4		0.0	Sn
-Sr       Sr+2           0.0     Sr              87.62
-Tb	 Tb+3		0.0	Tb		158.9253
-Tb(+2)	 Tb+2		0.0	Tb
-Tb(+3)	 Tb+3		0.0	Tb
-Tc	 TcO4-		0.0	Tc		98.00
-Tc(+3)	 Tc+3		0.0	Tc
-Tc(+4)	 TcO+2		0.0	Tc
-Tc(+5)	 TcO4-3		0.0	Tc
-Tc(+6)	 TcO4-2		0.0	Tc
-Tc(+7)	 TcO4-		0.0	Tc
-Thiocyanate Thiocyanate- 0.0    SCN             58.
-Th	 Th+4		0.0	Th		232.0381
-Ti	 Ti(OH)4	0.0	Ti		47.88
-Tl	 Tl+		0.0	Tl		204.3833
-Tl(+1)	 Tl+		0.0	Tl
-Tl(+3)	 Tl+3		0.0	Tl
-Tm	 Tm+3		0.0	Tm		168.9342
-Tm(+2)	 Tm+2		0.0	Tm
-Tm(+3)	 Tm+3		0.0	Tm
-U	 UO2+2		0.0	U		238.0289
-U(+3)	 U+3		0.0	U
-U(+4)	 U+4		0.0	U
-U(+5)	 UO2+		0.0	U
-U(+6)	 UO2+2		0.0	U
-V	 VO+2		0.0	V		50.9415
-V(+3)	 V+3		0.0	V
-V(+4)	 VO+2		0.0	V
-V(+5)	 VO2+		0.0	V
-W	 WO4-2		0.0	W		183.85
-Xe	 Xe		0.0	Xe		131.29
-Xe(0)	 Xe		0.0	Xe
-Y	 Y+3		0.0	Y		88.9059
-Yb	 Yb+3		0.0	Yb		173.04
-Yb(+2)	 Yb+2		0.0	Yb
-Yb(+3)	 Yb+3		0.0	Yb
-Zn       Zn+2           0.0     Zn              65.39
-Zr	 Zr(OH)2+2	0.0	Zr		91.224
-
-SOLUTION_SPECIES
-
-#HAcetate =  HAcetate 
-#	-llnl_gamma	3.0000	
-#	log_k 0
-#	-delta_H	0	kJ/mol	# Calculated enthalpy of reaction	HAcetate
-#	Enthalpy of formation:	-116.1 kcal/mol
-CH3COO- = CH3COO-
-	-llnl_gamma	3.0000	
-	log_k 0
-	-delta_H	0	kJ/mol	# Calculated enthalpy of reaction	CH3COO-
-#	Enthalpy of formation:	-116.374 kcal/mol
-Ag+ =  Ag+ 
-	-llnl_gamma	2.5000	
-	log_k 0
-	-delta_H	0	kJ/mol	# Calculated enthalpy of reaction	Ag+
-#	Enthalpy of formation:	25.275 kcal/mol
-Al+3 =  Al+3 
-	-llnl_gamma	9.0000	
-	log_k 0
-	-delta_H	0	kJ/mol	# Calculated enthalpy of reaction	Al+3
-#	Enthalpy of formation:	-128.681 kcal/mol
-Am+3 =  Am+3 
-	-llnl_gamma	5.0000	
-	log_k 0
-	-delta_H	0	kJ/mol	# Calculated enthalpy of reaction	Am+3
-#	Enthalpy of formation:	-616.7 kJ/mol
-Ar =  Ar 
-	-llnl_gamma	3.0000	
-	log_k 0
-	-delta_H	0	kJ/mol	# Calculated enthalpy of reaction	Ar
-#	Enthalpy of formation:	-2.87 kcal/mol
-Au+ =  Au+ 
-	-llnl_gamma	4.0000	
-	log_k 0
-	-delta_H	0	kJ/mol	# Calculated enthalpy of reaction	Au+
-#	Enthalpy of formation:	47.58 kcal/mol
-B(OH)3 =  B(OH)3 
-	-llnl_gamma	3.0000	
-	log_k 0
-	-delta_H	0	kJ/mol	# Calculated enthalpy of reaction	B(OH)3
-#	Enthalpy of formation:	-256.82 kcal/mol
-Ba+2 =  Ba+2 
-	-llnl_gamma	5.0000	
-	log_k 0
-	-delta_H	0	kJ/mol	# Calculated enthalpy of reaction	Ba+2
-#	Enthalpy of formation:	-128.5 kcal/mol
-Be+2 =  Be+2 
-	-llnl_gamma	8.0000	
-	log_k 0
-	-delta_H	0	kJ/mol	# Calculated enthalpy of reaction	Be+2
-#	Enthalpy of formation:	-91.5 kcal/mol
-Br- =  Br- 
-	-llnl_gamma	3.0000	
-	log_k 0
-	-delta_H	0	kJ/mol	# Calculated enthalpy of reaction	Br-
-#	Enthalpy of formation:	-29.04 kcal/mol
-Ca+2 =  Ca+2 
-	-llnl_gamma	6.0000	
-	log_k 0
-	-delta_H	0	kJ/mol	# Calculated enthalpy of reaction	Ca+2
-#	Enthalpy of formation:	-129.8 kcal/mol
-Cd+2 =  Cd+2 
-	-llnl_gamma	5.0000	
-	log_k 0
-	-delta_H	0	kJ/mol	# Calculated enthalpy of reaction	Cd+2
-#	Enthalpy of formation:	-18.14 kcal/mol
-Ce+3 =  Ce+3 
-	-llnl_gamma	9.0000	
-	log_k 0
-	-delta_H	0	kJ/mol	# Calculated enthalpy of reaction	Ce+3
-#	Enthalpy of formation:	-167.4 kcal/mol
-Cl- =  Cl- 
-	-llnl_gamma	3.0000	
-	log_k 0
-	-delta_H	0	kJ/mol	# Calculated enthalpy of reaction	Cl-
-#	Enthalpy of formation:	-39.933 kcal/mol
-Co+2 =  Co+2 
-	-llnl_gamma	6.0000	
-	log_k 0
-	-delta_H	0	kJ/mol	# Calculated enthalpy of reaction	Co+2
-#	Enthalpy of formation:	-13.9 kcal/mol
-CrO4-2 =  CrO4-2 
-	-llnl_gamma	4.0000	
-	log_k 0
-	-delta_H	0	kJ/mol	# Calculated enthalpy of reaction	CrO4-2
-#	Enthalpy of formation:	-210.6 kcal/mol
-Cs+ =  Cs+ 
-	-llnl_gamma	2.5000	
-	log_k 0
-	-delta_H	0	kJ/mol	# Calculated enthalpy of reaction	Cs+
-#	Enthalpy of formation:	-61.67 kcal/mol
-Cu+2 =  Cu+2 
-	-llnl_gamma	6.0000	
-	log_k 0
-	-delta_H	0	kJ/mol	# Calculated enthalpy of reaction	Cu+2
-#	Enthalpy of formation:	15.7 kcal/mol
-Dy+3 =  Dy+3 
-	-llnl_gamma	5.0000	
-	log_k 0
-	-delta_H	0	kJ/mol	# Calculated enthalpy of reaction	Dy+3
-#	Enthalpy of formation:	-166.5 kcal/mol
-e- =  e- 
-	log_k 0
-	-delta_H	0	kJ/mol	# Calculated enthalpy of reaction	e-
-#	Enthalpy of formation:	-0 kJ/mol
-Er+3 =  Er+3 
-	-llnl_gamma	5.0000	
-	log_k 0
-	-delta_H	0	kJ/mol	# Calculated enthalpy of reaction	Er+3
-#	Enthalpy of formation:	-168.5 kcal/mol
-#Ethylene =  Ethylene 
-#	-llnl_gamma	3.0000	
-#	log_k 0
-#	-delta_H	0	kJ/mol	# Calculated enthalpy of reaction	Ethylene
-#	Enthalpy of formation:	8.57 kcal/mol
-Eu+3 =  Eu+3 
-	-llnl_gamma	5.0000	
-	log_k 0
-	-delta_H	0	kJ/mol	# Calculated enthalpy of reaction	Eu+3
-#	Enthalpy of formation:	-144.7 kcal/mol
-F- =  F- 
-	-llnl_gamma	3.5000	
-	log_k 0
-	-delta_H	0	kJ/mol	# Calculated enthalpy of reaction	F-
-#	Enthalpy of formation:	-80.15 kcal/mol
-Fe+2 =  Fe+2 
-	-llnl_gamma	6.0000	
-	log_k 0
-	-delta_H	0	kJ/mol	# Calculated enthalpy of reaction	Fe+2
-#	Enthalpy of formation:	-22.05 kcal/mol
-Ga+3 =  Ga+3 
-	-llnl_gamma	5.0000	
-	log_k 0
-	-delta_H	0	kJ/mol	# Calculated enthalpy of reaction	Ga+3
-#	Enthalpy of formation:	-50.6 kcal/mol
-Gd+3 =  Gd+3 
-	-llnl_gamma	5.0000	
-	log_k 0
-	-delta_H	0	kJ/mol	# Calculated enthalpy of reaction	Gd+3
-#	Enthalpy of formation:	-164.2 kcal/mol
-H+ =  H+ 
-	-llnl_gamma	9.0000	
-	log_k 0
-	-delta_H	0	kJ/mol	# Calculated enthalpy of reaction	H+
-#	Enthalpy of formation:	-0 kJ/mol
-He =  He 
-	-llnl_gamma	3.0000	
-	log_k 0
-	-delta_H	0	kJ/mol	# Calculated enthalpy of reaction	He
-#	Enthalpy of formation:	-0.15 kcal/mol
-H2AsO4- =  H2AsO4- 
-	-llnl_gamma	4.0000	
-	log_k 0
-	-delta_H	0	kJ/mol	# Calculated enthalpy of reaction	H2AsO4-
-#	Enthalpy of formation:	-217.39 kcal/mol
-HCO3- =  HCO3- 
-	-llnl_gamma	4.0000	
-	log_k 0
-	-delta_H	0	kJ/mol	# Calculated enthalpy of reaction	HCO3-
-#	Enthalpy of formation:	-164.898 kcal/mol
-HPO4-2 =  HPO4-2 
-	-llnl_gamma	4.0000	
-	log_k 0
-	-delta_H	0	kJ/mol	# Calculated enthalpy of reaction	HPO4-2
-#	Enthalpy of formation:	-308.815 kcal/mol
-Hf+4 =  Hf+4 
-	log_k 0
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Hf+4
-#	Enthalpy of formation:	-0 kcal/mol
-Hg+2 =  Hg+2 
-	-llnl_gamma	5.0000	
-	log_k 0
-	-delta_H	0	kJ/mol	# Calculated enthalpy of reaction	Hg+2
-#	Enthalpy of formation:	40.67 kcal/mol
-Ho+3 =  Ho+3 
-	-llnl_gamma	5.0000	
-	log_k 0
-	-delta_H	0	kJ/mol	# Calculated enthalpy of reaction	Ho+3
-#	Enthalpy of formation:	-169 kcal/mol
-I- =  I- 
-	-llnl_gamma	3.0000	
-	log_k 0
-	-delta_H	0	kJ/mol	# Calculated enthalpy of reaction	I-
-#	Enthalpy of formation:	-13.6 kcal/mol
-In+3 =  In+3 
-	-llnl_gamma	9.0000	
-	log_k 0
-	-delta_H	0	kJ/mol	# Calculated enthalpy of reaction	In+3
-#	Enthalpy of formation:	-25 kcal/mol
-K+ =  K+ 
-	-llnl_gamma	3.0000	
-	log_k 0
-	-delta_H	0	kJ/mol	# Calculated enthalpy of reaction	K+
-#	Enthalpy of formation:	-60.27 kcal/mol
-Kr =  Kr 
-	-llnl_gamma	3.0000	
-	log_k 0
-	-delta_H	0	kJ/mol	# Calculated enthalpy of reaction	Kr
-#	Enthalpy of formation:	-3.65 kcal/mol
-La+3 =  La+3 
-	-llnl_gamma	9.0000	
-	log_k 0
-	-delta_H	0	kJ/mol	# Calculated enthalpy of reaction	La+3
-#	Enthalpy of formation:	-169.6 kcal/mol
-Li+ =  Li+ 
-	-llnl_gamma	6.0000	
-	log_k 0
-	-delta_H	0	kJ/mol	# Calculated enthalpy of reaction	Li+
-#	Enthalpy of formation:	-66.552 kcal/mol
-Lu+3 =  Lu+3 
-	-llnl_gamma	5.0000	
-	log_k 0
-	-delta_H	0	kJ/mol	# Calculated enthalpy of reaction	Lu+3
-#	Enthalpy of formation:	-167.9 kcal/mol
-Mg+2 =  Mg+2 
-	-llnl_gamma	8.0000	
-	log_k 0
-	-delta_H	0	kJ/mol	# Calculated enthalpy of reaction	Mg+2
-#	Enthalpy of formation:	-111.367 kcal/mol
-Mn+2 =  Mn+2 
-	-llnl_gamma	6.0000	
-	log_k 0
-	-delta_H	0	kJ/mol	# Calculated enthalpy of reaction	Mn+2
-#	Enthalpy of formation:	-52.724 kcal/mol
-MoO4-2 =  MoO4-2 
-	-llnl_gamma	4.5000	
-	log_k 0
-	-delta_H	0	kJ/mol	# Calculated enthalpy of reaction	MoO4-2
-#	Enthalpy of formation:	-238.5 kcal/mol
-NH3 =  NH3 
-	-llnl_gamma	3.0000	
-	log_k 0
-	-delta_H	0	kJ/mol	# Calculated enthalpy of reaction	NH3
-#	Enthalpy of formation:	-19.44 kcal/mol
-Na+ =  Na+ 
-	-llnl_gamma	4.0000	
-	log_k 0
-	-delta_H	0	kJ/mol	# Calculated enthalpy of reaction	Na+
-#	Enthalpy of formation:	-57.433 kcal/mol
-Nd+3 =  Nd+3 
-	-llnl_gamma	9.0000	
-	log_k 0
-	-delta_H	0	kJ/mol	# Calculated enthalpy of reaction	Nd+3
-#	Enthalpy of formation:	-166.5 kcal/mol
-Ne =  Ne 
-	-llnl_gamma	3.0000	
-	log_k 0
-	-delta_H	0	kJ/mol	# Calculated enthalpy of reaction	Ne
-#	Enthalpy of formation:	-0.87 kcal/mol
-Ni+2 =  Ni+2 
-	-llnl_gamma	6.0000	
-	log_k 0
-	-delta_H	0	kJ/mol	# Calculated enthalpy of reaction	Ni+2
-#	Enthalpy of formation:	-12.9 kcal/mol
-Np+4 =  Np+4 
-	-llnl_gamma	5.5000	
-	log_k 0
-	-delta_H	0	kJ/mol	# Calculated enthalpy of reaction	Np+4
-#	Enthalpy of formation:	-556.001 kJ/mol
-H2O =  H2O 
-	-llnl_gamma	3.0000	
-        log_k   0
-	-delta_H	0	kJ/mol	# Calculated enthalpy of reaction	H2O
-#	Enthalpy of formation:	-68.317 kcal/mol
-O_phthalate-2 =  O_phthalate-2 
-	-llnl_gamma	4.0000	
-	log_k 0
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	O_phthalate-2
-#	Enthalpy of formation:	-0 kcal/mol
-Pb+2 =  Pb+2 
-	-llnl_gamma	4.5000	
-	log_k 0
-	-delta_H	0	kJ/mol	# Calculated enthalpy of reaction	Pb+2
-#	Enthalpy of formation:	0.22 kcal/mol
-Pd+2 =  Pd+2 
-	-llnl_gamma	4.5000	
-	log_k 0
-	-delta_H	0	kJ/mol	# Calculated enthalpy of reaction	Pd+2
-#	Enthalpy of formation:	42.08 kcal/mol
-Pm+3 =  Pm+3 
-	log_k 0
-	-delta_H	0	kJ/mol	# Calculated enthalpy of reaction	Pm+3
-#	Enthalpy of formation:	-688 kJ/mol
-Pr+3 =  Pr+3 
-	-llnl_gamma	9.0000	
-	log_k 0
-	-delta_H	0	kJ/mol	# Calculated enthalpy of reaction	Pr+3
-#	Enthalpy of formation:	-168.8 kcal/mol
-Pu+4 =  Pu+4 
-	-llnl_gamma	5.5000	
-	log_k 0
-	-delta_H	0	kJ/mol	# Calculated enthalpy of reaction	Pu+4
-#	Enthalpy of formation:	-535.893 kJ/mol
-Ra+2 =  Ra+2 
-	-llnl_gamma	5.0000	
-	log_k 0
-	-delta_H	0	kJ/mol	# Calculated enthalpy of reaction	Ra+2
-#	Enthalpy of formation:	-126.1 kcal/mol
-Rb+ =  Rb+ 
-	-llnl_gamma	2.5000	
-	log_k 0
-	-delta_H	0	kJ/mol	# Calculated enthalpy of reaction	Rb+
-#	Enthalpy of formation:	-60.02 kcal/mol
-ReO4- =  ReO4- 
-	-llnl_gamma	4.0000	
-	log_k 0
-	-delta_H	0	kJ/mol	# Calculated enthalpy of reaction	ReO4-
-#	Enthalpy of formation:	-188.2 kcal/mol
-Rn =  Rn 
-	-llnl_gamma	3.0000	
-	log_k 0
-	-delta_H	0	kJ/mol	# Calculated enthalpy of reaction	Rn
-#	Enthalpy of formation:	-5 kcal/mol
-RuO4-2 =  RuO4-2 
-	-llnl_gamma	4.0000	
-	log_k 0
-	-delta_H	0	kJ/mol	# Calculated enthalpy of reaction	RuO4-2
-#	Enthalpy of formation:	-457.075 kJ/mol
-SO4-2 =  SO4-2 
-	-llnl_gamma	4.0000	
-	log_k 0
-	-delta_H	0	kJ/mol	# Calculated enthalpy of reaction	SO4-2
-#	Enthalpy of formation:	-217.4 kcal/mol
-Sb(OH)3 =  Sb(OH)3 
-	-llnl_gamma	3.0000	
-	log_k 0
-	-delta_H	0	kJ/mol	# Calculated enthalpy of reaction	Sb(OH)3
-#	Enthalpy of formation:	-773.789 kJ/mol
-Sc+3 =  Sc+3 
-	-llnl_gamma	9.0000	
-	log_k 0
-	-delta_H	0	kJ/mol	# Calculated enthalpy of reaction	Sc+3
-#	Enthalpy of formation:	-146.8 kcal/mol
-SeO3-2 =  SeO3-2 
-	-llnl_gamma	4.0000	
-	log_k 0
-	-delta_H	0	kJ/mol	# Calculated enthalpy of reaction	SeO3-2
-#	Enthalpy of formation:	-121.7 kcal/mol
-SiO2 =  SiO2 
-	-llnl_gamma	3.0000	
-	log_k 0
-	-delta_H	0	kJ/mol	# Calculated enthalpy of reaction	SiO2
-#	Enthalpy of formation:	-209.775 kcal/mol
-Sm+3 =  Sm+3 
-	-llnl_gamma	9.0000	
-	log_k 0
-	-delta_H	0	kJ/mol	# Calculated enthalpy of reaction	Sm+3
-#	Enthalpy of formation:	-165.2 kcal/mol
-Sn+2 =  Sn+2 
-	-llnl_gamma	6.0000	
-	log_k 0
-	-delta_H	0	kJ/mol	# Calculated enthalpy of reaction	Sn+2
-#	Enthalpy of formation:	-2.1 kcal/mol
-Sr+2 =  Sr+2 
-	-llnl_gamma	5.0000	
-	log_k 0
-	-delta_H	0	kJ/mol	# Calculated enthalpy of reaction	Sr+2
-#	Enthalpy of formation:	-131.67 kcal/mol
-Tb+3 =  Tb+3 
-	-llnl_gamma	5.0000	
-	log_k 0
-	-delta_H	0	kJ/mol	# Calculated enthalpy of reaction	Tb+3
-#	Enthalpy of formation:	-166.9 kcal/mol
-TcO4- =  TcO4- 
-	-llnl_gamma	4.0000	
-	log_k 0
-	-delta_H	0	kJ/mol	# Calculated enthalpy of reaction	TcO4-
-#	Enthalpy of formation:	-716.269 kJ/mol
-Th+4 =  Th+4 
-	-llnl_gamma	11.0000	
-	log_k 0
-	-delta_H	0	kJ/mol	# Calculated enthalpy of reaction	Th+4
-#	Enthalpy of formation:	-183.8 kcal/mol
-Ti(OH)4 =  Ti(OH)4 
-	-llnl_gamma	3.0000	
-	log_k 0
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Ti(OH)4
-#	Enthalpy of formation:	-0 kcal/mol
-Tl+ =  Tl+ 
-	-llnl_gamma	2.5000	
-	log_k 0
-	-delta_H	0	kJ/mol	# Calculated enthalpy of reaction	Tl+
-#	Enthalpy of formation:	1.28 kcal/mol
-Tm+3 =  Tm+3 
-	-llnl_gamma	5.0000	
-	log_k 0
-	-delta_H	0	kJ/mol	# Calculated enthalpy of reaction	Tm+3
-#	Enthalpy of formation:	-168.5 kcal/mol
-UO2+2 =  UO2+2 
-	-llnl_gamma	4.5000	
-	log_k 0
-	-delta_H	0	kJ/mol	# Calculated enthalpy of reaction	UO2+2
-#	Enthalpy of formation:	-1019 kJ/mol
-VO+2 =  VO+2 
-	-llnl_gamma	4.5000	
-	log_k 0
-	-delta_H	0	kJ/mol	# Calculated enthalpy of reaction	VO+2
-#	Enthalpy of formation:	-116.3 kcal/mol
-WO4-2 =  WO4-2 
-	-llnl_gamma	5.0000	
-	log_k 0
-	-delta_H	0	kJ/mol	# Calculated enthalpy of reaction	WO4-2
-#	Enthalpy of formation:	-257.1 kcal/mol
-Xe =  Xe 
-	-llnl_gamma	3.0000	
-	log_k 0
-	-delta_H	0	kJ/mol	# Calculated enthalpy of reaction	Xe
-#	Enthalpy of formation:	-4.51 kcal/mol
-Y+3 =  Y+3 
-	-llnl_gamma	9.0000	
-	log_k 0
-	-delta_H	0	kJ/mol	# Calculated enthalpy of reaction	Y+3
-#	Enthalpy of formation:	-170.9 kcal/mol
-Yb+3 =  Yb+3 
-	-llnl_gamma	5.0000	
-	log_k 0
-	-delta_H	0	kJ/mol	# Calculated enthalpy of reaction	Yb+3
-#	Enthalpy of formation:	-160.3 kcal/mol
-Zn+2 =  Zn+2 
-	-llnl_gamma	6.0000	
-	log_k 0
-	-delta_H	0	kJ/mol	# Calculated enthalpy of reaction	Zn+2
-#	Enthalpy of formation:	-36.66 kcal/mol
-Zr(OH)2+2 =  Zr(OH)2+2 
-	-llnl_gamma	4.5000	
-	log_k 0
-	-delta_H	0	kJ/mol	# Calculated enthalpy of reaction	Zr(OH)2+2
-#	Enthalpy of formation:	-260.717 kcal/mol
-
-2H2O =  O2 + 4H+ + 4e-  
-	-CO2_llnl_gamma
- 	log_k      -85.9951
-	-delta_H	559.543	kJ/mol	# Calculated enthalpy of reaction	O2
-#	Enthalpy of formation:	-2.9 kcal/mol
-        -analytic   38.0229    7.99407E-03   -2.7655e+004  -1.4506e+001  199838.45
-#       -Range:  0-300
-
- 1.0000 SO4-- + 1.0000 H+  =  HS- +2.0000 O2  
-        -llnl_gamma           3.5    
-        log_k           -138.3169
-	-delta_H	869.226	kJ/mol	# Calculated enthalpy of reaction	HS-
-#	Enthalpy of formation:	-3.85 kcal/mol
-        -analytic 2.6251e+001 3.9525e-002 -4.5443e+004 -1.1107e+001 3.1843e+005
-#       -Range:  0-300
-
- .5000 O2 + 2.0000 HS-  = S2--  + H2O
-#2 HS- = S2-- +2 H+ + 2e-
-        -llnl_gamma           4.0    
-        log_k           33.2673
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	S2-2
-#	Enthalpy of formation:	-0 kcal/mol
-        -analytic 0.21730E+02   -0.12307E-02    0.10098E+05   -0.88813E+01    0.15757E+03
-	-mass_balance	S(-2)2
-#       -Range:  0-300
-#	-add_logk	Log_K_O2	0.5
-
-2.0000 H+  + 2.0000 SO3--  = S2O3--  + O2  + H2O
-        -llnl_gamma           4.0    
-        log_k           -40.2906
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	S2O3-2
-#	Enthalpy of formation:	-0 kcal/mol
-        -analytic  0.77679E+02    0.65761E-01   -0.15438E+05   -0.34651E+02   -0.24092E+03
-#       -Range:  0-300
-
- 1.0000 H+ + 1.0000 Ag+ + 0.2500 O2  =  Ag++ +0.5000 H2O 
-        -llnl_gamma           4.5    
-        log_k           -12.1244
-	-delta_H	22.9764	kJ/mol	# Calculated enthalpy of reaction	Ag+2
-#	Enthalpy of formation:	64.2 kcal/mol
-        -analytic -4.7312e+001 -1.5239e-002 -4.1954e+002 1.6622e+001 -6.5328e+000
-#       -Range:  0-300
-
- 1.0000 Am+++ + 0.5000 H2O  =  Am++ +1.0000 H+ +0.2500 O2 
-        -llnl_gamma           4.5    
-        log_k           -60.3792
-	-delta_H	401.953	kJ/mol	# Calculated enthalpy of reaction	Am+2
-#	Enthalpy of formation:	-354.633 kJ/mol
-        -analytic 1.4922e+001 3.5993e-003 -2.0987e+004 -2.4146e+000 -3.2749e+002
-#       -Range:  0-300
-
- 1.0000 H+ + 1.0000 Am+++ + 0.2500 O2  =  Am++++ +0.5000 H2O 
-        -llnl_gamma           5.5    
-        log_k           -22.7073
-	-delta_H	70.8142	kJ/mol	# Calculated enthalpy of reaction	Am+4
-#	Enthalpy of formation:	-406 kJ/mol
-        -analytic -1.7460e+001 -2.2336e-003 -3.5139e+003 2.9102e+000 -5.4826e+001
-#       -Range:  0-300
-
- 1.0000 H2O + 1.0000 Am+++ + 0.5000 O2  =  AmO2+ +2.0000 H+ 
-        -llnl_gamma           4.0    
-        log_k           -15.384
-	-delta_H	104.345	kJ/mol	# Calculated enthalpy of reaction	AmO2+
-#	Enthalpy of formation:	-804.26 kJ/mol
-        -analytic 1.4110e+001 6.9728e-003 -4.2098e+003 -6.0936e+000 -2.1192e+005
-#       -Range:  0-300
-
- 1.0000 Am+++ + 0.7500 O2 + 0.5000 H2O  =  AmO2++ +1.0000 H+ 
-        -llnl_gamma           4.5    
-        log_k           -20.862
-	-delta_H	117.959	kJ/mol	# Calculated enthalpy of reaction	AmO2+2
-#	Enthalpy of formation:	-650.76 kJ/mol
-        -analytic 5.7163e+001 4.0278e-003 -8.4633e+003 -2.0550e+001 -1.3208e+002
-#       -Range:  0-300
-
- 1.0000 H2AsO4- + 1.0000 H+  =  AsH3 +2.0000 O2  
-        -llnl_gamma           3.0    
-        log_k           -155.1907
-	-delta_H	931.183	kJ/mol	# Calculated enthalpy of reaction	AsH3
-#	Enthalpy of formation:	10.968 kcal/mol
-        -analytic 2.8310e+002 9.6961e-002 -5.4830e+004 -1.1449e+002 -9.3119e+002
-#       -Range:  0-200
-
- 2.0000 H+ + 1.0000 Au+ + 0.5000 O2  =  Au+++ +1.0000 H2O 
-        -llnl_gamma           5.0    
-        log_k           -4.3506
-	-delta_H	-73.2911	kJ/mol	# Calculated enthalpy of reaction	Au+3
-#	Enthalpy of formation:	96.93 kcal/mol
-        -analytic -6.8661e+001 -2.6838e-002 4.4549e+003 2.3178e+001 6.9534e+001
-#       -Range:  0-300
-
- 1.0000 H2O + 1.0000 B(OH)3  =  BH4- +2.0000 O2 +1.0000 H+ 
-        -llnl_gamma           4.0    
-        log_k           -237.1028
-	-delta_H	1384.24	kJ/mol	# Calculated enthalpy of reaction	BH4-
-#	Enthalpy of formation:	48.131 kJ/mol
-        -analytic -7.4930e+001 -7.2794e-003 -6.9168e+004 2.9105e+001 -1.0793e+003
-#       -Range:  0-300
-
- 3.0000 Br- + 2.0000 H+ + 0.5000 O2  =  Br3- +1.0000 H2O 
-        -llnl_gamma           4.0    
-        log_k           +7.0696
-	-delta_H	-45.6767	kJ/mol	# Calculated enthalpy of reaction	Br3-
-#	Enthalpy of formation:	-31.17 kcal/mol
-        -analytic 1.4899e+002 6.4017e-002 -3.3831e+002 -6.4596e+001 -5.3232e+000
-#       -Range:  0-300
-
- 1.0000 Br- + 0.5000 O2  =  BrO-   
-        -llnl_gamma           4.0    
-        log_k           -10.9167
-	-delta_H	33.4302	kJ/mol	# Calculated enthalpy of reaction	BrO-
-#	Enthalpy of formation:	-22.5 kcal/mol
-        -analytic 5.4335e+001 1.9509e-003 -4.2860e+003 -2.0799e+001 -6.6896e+001
-#       -Range:  0-300
-
- 1.5000 O2 + 1.0000 Br-  =  BrO3-   
-        -llnl_gamma           3.5    
-        log_k           -17.1443
-	-delta_H	72.6342	kJ/mol	# Calculated enthalpy of reaction	BrO3-
-#	Enthalpy of formation:	-16.03 kcal/mol
-        -analytic 3.7156e+001 -4.7855e-003 -4.6208e+003 -1.4136e+001 -2.1385e+005
-#       -Range:  0-300
-
- 2.0000 O2 + 1.0000 Br-  =  BrO4-   
-        -llnl_gamma           4.0    
-        log_k           -33.104
-	-delta_H	158.741	kJ/mol	# Calculated enthalpy of reaction	BrO4-
-#	Enthalpy of formation:	3.1 kcal/mol
-        -analytic 8.1393e+001 -2.3409e-003 -1.2290e+004 -2.9336e+001 -1.9180e+002
-#       -Range:  0-300
-
-#  1.0000 NH3 + 1.0000 HCO3-  =  CN- +2.0000 H2O +0.5000 O2 
-#         -llnl_gamma           3.0    
-#         log_k           -56.0505
-# 	-delta_H	344.151	kJ/mol	# Calculated enthalpy of reaction	CN-
-# #	Enthalpy of formation:	36 kcal/mol
-#         -analytic -1.1174e+001 3.8167e-003 -1.7063e+004 4.5349e+000 -2.6625e+002
-# #       -Range:  0-300
-
-Cyanide- = Cyanide-
-	log_k  0
-
- H+  + HCO3-  + H2O  = CH4 + 2.0000 O2
-        -llnl_gamma           3.0    
-        log_k            -144.1412
-	-delta_H	863.599	kJ/mol	# Calculated enthalpy of reaction	CH4
-#	Enthalpy of formation:	-21.01 kcal/mol
-	-analytic    -0.41698E+02    0.36584E-01   -0.40675E+05    0.93479E+01   -0.63468E+03
-#       -Range:  0-300
-
- 2.0000 H+  + 2.0000 HCO3-  + H2O  = C2H6  + 3.5000 O2
-        -llnl_gamma           3.0    
-        log_k            -228.6072
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	C2H6
-#	Enthalpy of formation:	-0 kcal/mol
-        -analytic    0.10777E+02    0.72105E-01   -0.67489E+05   -0.13915E+02   -0.10531E+04
-#       -Range:  0-300
-
- 2.000 H+  + 2.0000 HCO3-  = C2H4 + 3.0000 O2
-        -llnl_gamma           3.0    
-        log_k            -254.5034
-	-delta_H	1446.6	kJ/mol	# Calculated enthalpy of reaction	C2H4
-#	Enthalpy of formation:	24.65 kcal/mol
-        -analytic    -0.30329E+02    0.71187E-01   -0.73140E+05    0.00000E+00    0.00000E+00
-#       -Range:  0-300
-
- 1.0000 HCO3- + 1.0000 H+  =  CO +1.0000 H2O +0.5000 O2 
-        -llnl_gamma           3.0    
-        log_k           -41.7002
-	-delta_H	277.069	kJ/mol	# Calculated enthalpy of reaction	CO
-#	Enthalpy of formation:	-28.91 kcal/mol
-        -analytic 1.0028e+002 4.6877e-002 -1.8062e+004 -4.0263e+001 3.8031e+005
-#       -Range:  0-300
-
- 1.0000 Ce+++ + 0.5000 H2O  =  Ce++ +1.0000 H+ +0.2500 O2 
-        -llnl_gamma           4.5    
-        log_k           -83.6754
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Ce+2
-#	Enthalpy of formation:	-0 kcal/mol
- 
- 1.0000 H+ + 1.0000 Ce+++ + 0.2500 O2  =  Ce++++ +0.5000 H2O 
-        -llnl_gamma           5.5    
-        log_k           -7.9154
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Ce+4
-#	Enthalpy of formation:	-0 kcal/mol
- 
- 1.0000 Cl- + 0.5000 O2  =  ClO-   
-        -llnl_gamma           4.0    
-        log_k           -15.1014
-	-delta_H	66.0361	kJ/mol	# Calculated enthalpy of reaction	ClO-
-#	Enthalpy of formation:	-25.6 kcal/mol
-        -analytic 6.1314e+001 3.4812e-003 -6.0952e+003 -2.3043e+001 -9.5128e+001
-#       -Range:  0-300
-
- 1.0000 O2 + 1.0000 Cl-  =  ClO2-   
-        -llnl_gamma           4.0    
-        log_k           -23.108
-	-delta_H	112.688	kJ/mol	# Calculated enthalpy of reaction	ClO2-
-#	Enthalpy of formation:	-15.9 kcal/mol
-        -analytic 3.3638e+000 -6.1675e-003 -4.9726e+003 -2.0467e+000 -2.5769e+005
-#       -Range:  0-300
-
- 1.5000 O2 + 1.0000 Cl-  =  ClO3-   
-        -llnl_gamma           3.5    
-        log_k           -17.2608
-	-delta_H	81.3077	kJ/mol	# Calculated enthalpy of reaction	ClO3-
-#	Enthalpy of formation:	-24.85 kcal/mol
-        -analytic 2.8852e+001 -4.8281e-003 -4.6779e+003 -1.0772e+001 -2.0783e+005
-#       -Range:  0-300
-
- 2.0000 O2 + 1.0000 Cl-  =  ClO4-   
-        -llnl_gamma           3.5    
-        log_k           -15.7091
-	-delta_H	62.0194	kJ/mol	# Calculated enthalpy of reaction	ClO4-
-#	Enthalpy of formation:	-30.91 kcal/mol
-        -analytic 7.0280e+001 -6.8927e-005 -5.5690e+003 -2.6446e+001 -1.6596e+005
-#       -Range:  0-300
-
- 1.0000 H+ + 1.0000 Co++ + 0.2500 O2  =  Co+++ +0.5000 H2O 
-        -llnl_gamma           5.0    
-        log_k           -11.4845
-	-delta_H	10.3198	kJ/mol	# Calculated enthalpy of reaction	Co+3
-#	Enthalpy of formation:	22 kcal/mol
-        -analytic -2.2827e+001 -1.2222e-002 -7.2117e+002 7.0306e+000 -1.1247e+001
-#       -Range:  0-300
-
- 4.0000 H+ + 1.0000 CrO4--  =  Cr++ +2.0000 H2O +1.0000 O2 
-        -llnl_gamma           4.5    
-        log_k           -21.6373
-	-delta_H	153.829	kJ/mol	# Calculated enthalpy of reaction	Cr+2
-#	Enthalpy of formation:	-34.3 kcal/mol
-        -analytic 6.9003e+001 6.2884e-002 -6.9847e+003 -3.4720e+001 -1.0901e+002
-#       -Range:  0-300
-
- 5.0000 H+ + 1.0000 CrO4--  =  Cr+++ +2.5000 H2O +0.7500 O2 
-        -llnl_gamma           9.0    
-        log_k           +8.3842
-	-delta_H	-81.0336	kJ/mol	# Calculated enthalpy of reaction	Cr+3
-#	Enthalpy of formation:	-57 kcal/mol
-        -analytic 5.1963e+001 6.0932e-002 5.4256e+003 -3.2290e+001 8.4645e+001
-#       -Range:  0-300
-
- 0.5000 H2O + 1.0000 CrO4--  =  CrO4--- +1.0000 H+ +0.2500 O2 
-        -llnl_gamma           4.0    
-        log_k           -19.7709
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	CrO4-3
-#	Enthalpy of formation:	-0 kcal/mol
- 
- 1.0000 Cu++ + 0.5000 H2O  =  Cu+ +1.0000 H+ +0.2500 O2 
-        -llnl_gamma           4.0    
-        log_k           -18.7704
-	-delta_H	145.877	kJ/mol	# Calculated enthalpy of reaction	Cu+
-#	Enthalpy of formation:	17.132 kcal/mol
-        -analytic 3.7909e+001 1.3731e-002 -8.1506e+003 -1.3508e+001 -1.2719e+002
-#       -Range:  0-300
-
- 1.0000 Dy+++ + 0.5000 H2O  =  Dy++ +1.0000 H+ +0.2500 O2 
-        -llnl_gamma           4.5    
-        log_k           -61.0754
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Dy+2
-#	Enthalpy of formation:	-0 kcal/mol
- 
- 1.0000 Er+++ + 0.5000 H2O  =  Er++ +1.0000 H+ +0.2500 O2 
-        -llnl_gamma           4.5    
-        log_k           -70.1754
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Er+2
-#	Enthalpy of formation:	-0 kcal/mol
- 
- 1.0000 Eu+++ + 0.5000 H2O  =  Eu++ +1.0000 H+ +0.2500 O2 
-        -llnl_gamma           4.5    
-        log_k           -27.5115
-	-delta_H	217.708	kJ/mol	# Calculated enthalpy of reaction	Eu+2
-#	Enthalpy of formation:	-126.1 kcal/mol
-        -analytic 3.0300e+001 1.4126e-002 -1.2319e+004 -9.0585e+000 1.5289e+005
-#       -Range:  0-300
-
- 1.0000 H+ + 1.0000 Fe++ + 0.2500 O2  =  Fe+++ +0.5000 H2O 
-        -llnl_gamma           9.0    
-        log_k           +8.4899
-	-delta_H	-97.209	kJ/mol	# Calculated enthalpy of reaction	Fe+3
-#	Enthalpy of formation:	-11.85 kcal/mol
-        -analytic -1.7808e+001 -1.1753e-002 4.7609e+003 5.5866e+000 7.4295e+001
-#       -Range:  0-300
-
- 1.0000 Gd+++ + 0.5000 H2O  =  Gd++ +1.0000 H+ +0.2500 O2 
-        -llnl_gamma           4.5    
-        log_k           -84.6754
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Gd+2
-#	Enthalpy of formation:	-0 kcal/mol
- 
- 1.0000 H2O  =  H2 +0.5000 O2   
-	-CO2_llnl_gamma
-        log_k           -46.1066
-	-delta_H	275.588	kJ/mol	# Calculated enthalpy of reaction	H2
-#	Enthalpy of formation:	-1 kcal/mol
-        -analytic 6.6835e+001 1.7172e-002 -1.8849e+004 -2.4092e+001 4.2501e+005
-#       -Range:  0-300
-
- 1.0000 H2AsO4-  =  H2AsO3- +0.5000 O2   
-        -llnl_gamma           4.0    
-        log_k           -30.5349
-	-delta_H	188.698	kJ/mol	# Calculated enthalpy of reaction	H2AsO3-
-#	Enthalpy of formation:	-170.84 kcal/mol
-        -analytic 7.4245e+001 1.4885e-002 -1.4218e+004 -2.6403e+001 3.3822e+005
-#       -Range:  0-300
-
- 1.0000 SO4-- + 1.0000 H+ + 0.5000 O2  =  HSO5-  
-        -llnl_gamma           4.0    
-        log_k           -17.2865
-	-delta_H	140.038	kJ/mol	# Calculated enthalpy of reaction	HSO5-
-#	Enthalpy of formation:	-185.38 kcal/mol
-        -analytic 5.9944e+001 3.0904e-002 -7.7494e+003 -2.4420e+001 -1.2094e+002
-#       -Range:  0-300
-
- 1.0000 SeO3-- + 1.0000 H+  =  HSe- +1.5000 O2  
-        -llnl_gamma           4.0    
-        log_k           -76.8418
-	-delta_H	506.892	kJ/mol	# Calculated enthalpy of reaction	HSe-
-#	Enthalpy of formation:	3.8 kcal/mol
-        -analytic 4.7105e+001 4.3116e-002 -2.6949e+004 -1.9895e+001 2.5305e+005
-#       -Range:  0-300
-
- 2.0000 Hg++ + 1.0000 H2O  =  Hg2++ +2.0000 H+ +0.5000 O2 
-        -llnl_gamma           4.0    
-        log_k           -12.208
-	-delta_H	106.261	kJ/mol	# Calculated enthalpy of reaction	Hg2+2
-#	Enthalpy of formation:	39.87 kcal/mol
-        -analytic 5.5010e+001 1.9050e-002 -4.7967e+003 -2.2952e+001 -7.4864e+001
-#       -Range:  0-300
-
- 1.0000 Ho+++ + 0.5000 H2O  =  Ho++ +1.0000 H+ +0.2500 O2 
-        -llnl_gamma           4.5    
-        log_k           -67.3754
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Ho+2
-#	Enthalpy of formation:	-0 kcal/mol
- 
- 3.0000 I- + 2.0000 H+ + 0.5000 O2  =  I3- +1.0000 H2O 
-        -llnl_gamma           4.0    
-        log_k           +24.7278
-	-delta_H	-160.528	kJ/mol	# Calculated enthalpy of reaction	I3-
-#	Enthalpy of formation:	-12.3 kcal/mol
-        -analytic 1.4788e+002 6.6206e-002 5.7407e+003 -6.5517e+001 8.9535e+001
-#       -Range:  0-300
-
- 1.0000 I- + 0.5000 O2  =  IO-   
-        -llnl_gamma           4.0    
-        log_k           -0.9038
-	-delta_H	-44.5596	kJ/mol	# Calculated enthalpy of reaction	IO-
-#	Enthalpy of formation:	-25.7 kcal/mol
-        -analytic 2.7568e+000 -5.5671e-003 3.2484e+003 -3.9065e+000 -2.8800e+005
-#       -Range:  0-300
-
- 1.5000 O2 + 1.0000 I-  =  IO3-   
-        -llnl_gamma           4.0    
-        log_k           +17.6809
-	-delta_H	-146.231	kJ/mol	# Calculated enthalpy of reaction	IO3-
-#	Enthalpy of formation:	-52.9 kcal/mol
-        -analytic -2.2971e+001 -1.3478e-002 9.5977e+003 6.6010e+000 -3.4371e+005
-#       -Range:  0-300
-
- 2.0000 O2 + 1.0000 I-  =  IO4-   
-        -llnl_gamma           3.5    
-        log_k           +6.9621
-	-delta_H	-70.2912	kJ/mol	# Calculated enthalpy of reaction	IO4-
-#	Enthalpy of formation:	-36.2 kcal/mol
-        -analytic 2.1232e+001 -7.8107e-003 3.5803e+003 -8.5272e+000 -2.5422e+005
-#       -Range:  0-300
-
- 1.0000 La+++ + 0.5000 H2O  =  La++ +1.0000 H+ +0.2500 O2 
-        -llnl_gamma           4.5    
-        log_k           -72.4754
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	La+2
-#	Enthalpy of formation:	-0 kcal/mol
- 
- 1.0000 Mn++ + 1.0000 H+ + 0.2500 O2  =  Mn+++ +0.5000 H2O 
-        -llnl_gamma           5.0    
-        log_k           -4.0811
-	-delta_H	-65.2892	kJ/mol	# Calculated enthalpy of reaction	Mn+3
-#	Enthalpy of formation:	-34.895 kcal/mol
-        -analytic 3.8873e+001 1.7458e-002 2.0757e+003 -2.2274e+001 3.2378e+001
-#       -Range:  0-300
-
- 2.0000 H2O + 1.0000 O2 + 1.0000 Mn++  =  MnO4-- +4.0000 H+ 
-        -llnl_gamma           4.0    
-        log_k           -32.4146
-	-delta_H	151.703	kJ/mol	# Calculated enthalpy of reaction	MnO4-2
-#	Enthalpy of formation:	-156 kcal/mol
-        -analytic -1.0407e+001 -4.6464e-002 -1.0515e+004 1.0943e+001 -1.6408e+002
-#       -Range:  0-300
-
- 2.0000 NH3 + 1.5000 O2  =  N2 +3.0000 H2O  
-        -llnl_gamma           3.0    
-        log_k           +116.4609
-	-delta_H	-687.08	kJ/mol	# Calculated enthalpy of reaction	N2
-#	Enthalpy of formation:	-2.495 kcal/mol
-        -analytic -8.2621e+001 -1.4671e-002 4.0068e+004 2.9090e+001 -2.5924e+005
-#       -Range:  0-300
-
- 3.0000 NH3 + 2.0000 O2  =  N3- +4.0000 H2O +1.0000 H+ 
-        -llnl_gamma           4.0    
-        log_k           +96.9680
-	-delta_H	-599.935	kJ/mol	# Calculated enthalpy of reaction	N3-
-#	Enthalpy of formation:	275.14 kJ/mol
-        -analytic -9.1080e+001 -4.0817e-002 3.6350e+004 3.4484e+001 -6.2678e+005
-#       -Range:  0-300
-
- 1.5000 O2 + 1.0000 NH3  =  NO2- +1.0000 H+ +1.0000 H2O 
-        -llnl_gamma           3.0    
-        log_k           +46.8653
-	-delta_H	-290.901	kJ/mol	# Calculated enthalpy of reaction	NO2-
-#	Enthalpy of formation:	-25 kcal/mol
-        -analytic -1.7011e+001 -3.3459e-002 1.3999e+004 1.1078e+001 -4.8255e+004
-#       -Range:  0-300
-
- 2.0000 O2 + 1.0000 NH3  =  NO3- +1.0000 H+ +1.0000 H2O 
-        -llnl_gamma           3.0    
-        log_k           +62.1001
-	-delta_H	-387.045	kJ/mol	# Calculated enthalpy of reaction	NO3-
-#	Enthalpy of formation:	-49.429 kcal/mol
-        -analytic -3.9468e+001 -3.9697e-002 2.0614e+004 1.8872e+001 -2.1917e+005
-#       -Range:  0-300
-
- 1.0000 Nd+++ + 0.5000 H2O  =  Nd++ +1.0000 H+ +0.2500 O2 
-        -llnl_gamma           4.5    
-        log_k           -64.3754
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Nd+2
-#	Enthalpy of formation:	-0 kcal/mol
- 
- 1.0000 Np++++ + 0.5000 H2O  =  Np+++ +1.0000 H+ +0.2500 O2 
-        -llnl_gamma           5.0    
-        log_k           -19.0131
-	-delta_H	168.787	kJ/mol	# Calculated enthalpy of reaction	Np+3
-#	Enthalpy of formation:	-527.1 kJ/mol
-        -analytic 1.6615e+001 2.4645e-003 -8.9343e+003 -2.5829e+000 -1.3942e+002
-#       -Range:  0-300
-
- 1.5000 H2O + 1.0000 Np++++ + 0.2500 O2  =  NpO2+ +3.0000 H+ 
-        -llnl_gamma           4.0    
-        log_k           +10.5928
-	-delta_H	9.80089	kJ/mol	# Calculated enthalpy of reaction	NpO2+
-#	Enthalpy of formation:	-977.991 kJ/mol
-        -analytic 1.2566e+001 7.5467e-003 1.6921e+003 -2.7125e+000 -2.8381e+005
-#       -Range:  0-300
-
- 1.0000 Np++++ + 1.0000 H2O + 0.5000 O2  =  NpO2++ +2.0000 H+ 
-        -llnl_gamma           4.5    
-        log_k           +11.2107
-	-delta_H	-12.5719	kJ/mol	# Calculated enthalpy of reaction	NpO2+2
-#	Enthalpy of formation:	-860.478 kJ/mol
-        -analytic 2.5510e+001 1.1973e-003 1.2753e+003 -6.7082e+000 -2.0792e+005
-#       -Range:  0-300
-
- 2.0000 H+ + 1.0000 Pb++ + 0.5000 O2  =  Pb++++ +1.0000 H2O 
-        -llnl_gamma           5.5    
-        log_k           -14.1802
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Pb+4
-#	Enthalpy of formation:	-0 kcal/mol
- 
- 1.0000 Pm+++ + 0.5000 H2O  =  Pm++ +1.0000 H+ +0.2500 O2 
-        -llnl_gamma           4.5    
-        log_k           -65.2754
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Pm+2
-#	Enthalpy of formation:	-0 kcal/mol
- 
- 1.0000 Pr+++ + 0.5000 H2O  =  Pr++ +1.0000 H+ +0.2500 O2 
-        -llnl_gamma           4.5    
-        log_k           -79.9754
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Pr+2
-#	Enthalpy of formation:	-0 kcal/mol
- 
- 1.0000 Pu++++ + 0.5000 H2O  =  Pu+++ +1.0000 H+ +0.2500 O2 
-        -llnl_gamma           5.0    
-        log_k           -4.5071
-	-delta_H	84.2268	kJ/mol	# Calculated enthalpy of reaction	Pu+3
-#	Enthalpy of formation:	-591.552 kJ/mol
-        -analytic 2.0655e+001 3.2688e-003 -4.7434e+003 -4.1907e+000 1.2944e+004
-#       -Range:  0-300
-
- 1.5000 H2O + 1.0000 Pu++++ + 0.2500 O2  =  PuO2+ +3.0000 H+ 
-        -llnl_gamma           4.0    
-        log_k           +2.9369
-	-delta_H	53.5009	kJ/mol	# Calculated enthalpy of reaction	PuO2+
-#	Enthalpy of formation:	-914.183 kJ/mol
-        -analytic -2.0464e+001 2.8265e-003 1.2131e+003 9.2156e+000 -3.8400e+005
-#       -Range:  0-300
-
- 1.0000 Pu++++ + 1.0000 H2O + 0.5000 O2  =  PuO2++ +2.0000 H+ 
-        -llnl_gamma           4.5    
-        log_k           +8.1273
-	-delta_H	6.22013	kJ/mol	# Calculated enthalpy of reaction	PuO2+2
-#	Enthalpy of formation:	-821.578 kJ/mol
-        -analytic 3.5219e+001 2.5202e-003 -2.4760e+002 -1.0120e+001 -1.7569e+005
-#       -Range:  0-300
-
- 4.0000 H+ + 1.0000 RuO4--  =  Ru(OH)2++ +1.0000 H2O +0.5000 O2 
-        -llnl_gamma           4.5    
-        log_k           +25.2470
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Ru(OH)2+2
-#	Enthalpy of formation:	-0 kcal/mol
- 
- 4.0000 H+ + 1.0000 RuO4--  =  Ru++ +2.0000 H2O +1.0000 O2 
-        -llnl_gamma           4.5    
-        log_k           +0.1610
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Ru+2
-#	Enthalpy of formation:	-0 kcal/mol
- 
- 5.0000 H+ + 1.0000 RuO4--  =  Ru+++ +2.5000 H2O +0.7500 O2 
-        -llnl_gamma           5.0    
-        log_k           +17.6149
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Ru+3
-#	Enthalpy of formation:	-0 kcal/mol
- 
- 2.0000 H+ + 1.0000 RuO4-- + 0.5000 O2  =  RuO4 +1.0000 H2O 
-        -llnl_gamma           3.0    
-        log_k           +16.2672
-	-delta_H	-60.8385	kJ/mol	# Calculated enthalpy of reaction	RuO4
-#	Enthalpy of formation:	-238.142 kJ/mol
-        -analytic 1.9964e+002 6.8286e-002 -1.2020e+003 -8.0706e+001 -2.0481e+001
-#       -Range:  0-200
-
- 1.0000 RuO4-- + 1.0000 H+ + 0.2500 O2  =  RuO4- +0.5000 H2O 
-        -llnl_gamma           4.0    
-        log_k           +11.6024
-	-delta_H	-16.1998	kJ/mol	# Calculated enthalpy of reaction	RuO4-
-#	Enthalpy of formation:	-333.389 kJ/mol
-        -analytic -1.9653e+000 8.8623e-003 1.8588e+003 1.8998e+000 2.9005e+001
-#       -Range:  0-300
-
- 2.0000 H+  + 2.0000 SO3--  = S2O4--  + .500 O2  + H2O
-        -llnl_gamma           5.0    
-#        log_k           -25.2075
-        log_k           -25.2076
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	S2O4-2
-#	Enthalpy of formation:	-0 kcal/mol
-#        -analytic  -0.15158E+05   -0.31356E+01    0.47072E+06    0.58544E+04    0.73497E+04
-	-analytic	-2.3172e2	2.0393e-3	-7.1011e0	8.3239e1	9.4155e-1
-#	changed 3/23/04, corrected to supcrt temperature dependence, GMA
-#       -Range:  0-300
-
-# 2.0000 SO3--  + .500 O2  + 2.0000 H+  = S2O6--  + H2O
-#  H2O = .5 O2 + 2H+ + 2e- 
-2SO3-- = S2O6-- + 2e-
-        -llnl_gamma           4.0    
-        log_k           41.8289
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	S2O6-2
-#	Enthalpy of formation:	-0 kcal/mol
-        -analytic 0.14458E+03    0.61449E-01    0.71877E+04   -0.58657E+02    0.11211E+03
-#       -Range:  0-300
-	-add_logk  Log_K_O2	0.5
-
-
- 2.0000 SO3--  + 1.500 O2  + 2.0000 H+  = S2O8--  + H2O
-        -llnl_gamma           4.0    
-        log_k           70.7489
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	S2O8-2
-#	Enthalpy of formation:	-0 kcal/mol
-        -analytic 0.18394E+03    0.60414E-01    0.13864E+05   -0.71804E+02    0.21628E+03
-#       -Range:  0-300
-
-O2 + H+ + 3.0000 HS-  = S3--  + 2.0000 H2O
-# 2H2O = O2 + 4H+ + 4e-
-#3HS- = S3-- + 3H+ + 4e-
-        -llnl_gamma           4.0    
-        log_k           79.3915
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	S3-2
-#	Enthalpy of formation:	-0 kcal/mol
-        -analytic -0.51626E+02    0.70208E-02    0.31797E+05    0.11927E+02   -0.64249E+06
-	-mass_balance	S(-2)3
-#       -Range:  0-300
-#	-add_logk  Log_K_O2	1.0
-
-# 3.0000 SO3--  + 4.0000 H+  = S3O6-- + .500 O2 + 2.0000 H2O
-# .5 O2 + 2H+ + 2e- = H2O
-3SO3-- + 6 H+ + 2e- = S3O6-- + 3H2O
-        -llnl_gamma           4.0    
-        log_k           -6.2316
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	S3O6-2
-#	Enthalpy of formation:	-0 kcal/mol
-        -analytic 0.23664E+03    0.12702E+00   -0.10110E+05   -0.99715E+02   -0.15783E+03
-#       -Range:  0-300
-	-add_logk	Log_K_O2	-0.5
-
-1.5000 O2 + 2.0000 H+ + 4.0000 HS-  = S4--  + 3.0000 H2O
-#4 HS- = S4-- + 4H+ + 6e-
-        -llnl_gamma           4.0    
-        log_k           125.2958
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	S4-2
-#	Enthalpy of formation:	-0 kcal/mol
-        -analytic 0.20875E+03    0.58133E-01    0.33278E+05   -0.85833E+02    0.51921E+03
-	-mass_balance	S(-2)4
-#       -Range:  0-300
-#	-add_logk	Log_K_O2	1.5
-
-# 4.0000 SO3-- + 6.0000 H+  = S4O6-- + 1.500 O2 + 3.0000 H2O
-4 SO3-- + 12 H+ + 6e- = S4O6-- + 6H2O
-        -llnl_gamma           4.0    
-        log_k           -38.3859
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	S4O6-2
-#	Enthalpy of formation:	-0 kcal/mol
-        -analytic 0.32239E+03    0.19555E+00   -0.23617E+05   -0.13729E+03   -0.36862E+03
-#       -Range:  0-300
-	-add_logk	Log_K_O2	-1.5
-
-2.0000 O2 + 3.0000 H+  + 5.0000 HS-  = S5--  + 4.0000 H2O
-#5 HS- = S5-- + 5H+ + 8e-
-        -llnl_gamma           4.0    
-        log_k           170.9802
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	S5-2
-#	Enthalpy of formation:	-0 kcal/mol
-        -analytic 0.30329E+03    0.88033E-01    0.44739E+05   -0.12471E+03    0.69803E+03
-	-mass_balance	S(-2)5
-#       -Range:  0-300
-#	-add_logk	Log_K_O2	2
-
-# 5.0000 SO3-- + 8.0000 H+  = S5O6-- + 2.5000 O2 + 4.0000 H2O
-# 2.5O2 + 10 H+ + 10e- = 5H2O
-5SO3-- + 18H+ + 10e- = S5O6-- + 9H2O
-        -llnl_gamma           4.0    
-        log_k           -99.4206
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	S5O6-2
-#	Enthalpy of formation:	-0 kcal/mol
-        -analytic 0.42074E+03    0.25833E+00   -0.43878E+05   -0.18178E+03   -0.68480E+03
-#       -Range:  0-300
-	-add_logk	Log_K_O2	-2.5
-
-# 1.0000 H+  + HCO3-  + HS-  + NH3 = SCN-  + 3.0000 H2O
-#        -llnl_gamma           3.5    
-#        log_k            3.0070
-#	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	SCN-
-##	Enthalpy of formation:	-0 kcal/mol
-#        -analytic  0.16539E+03    0.49623E-01   -0.44624E+04   -0.65544E+02   -0.69680E+02
-##       -Range:  0-300
-
-Thiocyanate- = Thiocyanate-
-	log_k  0.0
-
- 1.0000 SO4--  =  SO3-- +0.5000 O2   
-        -llnl_gamma           4.5    
-        log_k           -46.6244
-	-delta_H	267.985	kJ/mol	# Calculated enthalpy of reaction	SO3-2
-#	Enthalpy of formation:	-151.9 kcal/mol
-        -analytic -1.3771e+001 6.5102e-004 -1.3330e+004 4.7164e+000 -2.0800e+002
-#       -Range:  0-300
-
-1.0000 HSe- =  Se-- + 1.0000 H+    
-        -llnl_gamma        4.0      
-        log_k           -14.9534
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Se-2
-#	Enthalpy of formation:	-0 kcal/mol
-        -analytic 1.0244e+002    3.1346e-002   -5.4190e+003   -4.3871e+001   -8.4589e+001
-#       -Range:  0-300
-
- 1.0000 SeO3-- + 0.5000 O2  =  SeO4--   
-        -llnl_gamma           4.0    
-        log_k           +13.9836
-	-delta_H	-83.8892	kJ/mol	# Calculated enthalpy of reaction	SeO4-2
-#	Enthalpy of formation:	-143.2 kcal/mol
-        -analytic -7.2314e+001 -1.3657e-002 8.6969e+003 2.6182e+001 -3.1897e+005
-#       -Range:  0-300
-
- 1.0000 Sm+++ + 0.5000 H2O  =  Sm++ +1.0000 H+ +0.2500 O2 
-        -llnl_gamma           4.5    
-        log_k           -47.9624
-	-delta_H	326.911	kJ/mol	# Calculated enthalpy of reaction	Sm+2
-#	Enthalpy of formation:	-120.5 kcal/mol
-        -analytic -1.0217e+001 7.7548e-003 -1.6285e+004 5.4711e+000 9.1931e+004
-#       -Range:  0-300
-
- 2.0000 H+ + 1.0000 Sn++ + 0.5000 O2  =  Sn++++ +1.0000 H2O 
-        -llnl_gamma          11.0    
-        log_k           +37.7020
-	-delta_H	-240.739	kJ/mol	# Calculated enthalpy of reaction	Sn+4
-#	Enthalpy of formation:	7.229 kcal/mol
-        -analytic 3.2053e+001 -9.2307e-003 1.0378e+004 -1.0666e+001 1.6193e+002
-#       -Range:  0-300
-
- 1.0000 Tb+++ + 0.5000 H2O  =  Tb++ +1.0000 H+ +0.2500 O2 
-        -llnl_gamma           4.5    
-        log_k           -78.7754
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Tb+2
-#	Enthalpy of formation:	-0 kcal/mol
- 
- 4.0000 H+ + 1.0000 TcO4-  =  Tc+++ +2.0000 H2O +1.0000 O2 
-        -llnl_gamma           5.0    
-        log_k           -47.614
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Tc+3
-#	Enthalpy of formation:	-0 kcal/mol
- 
- 3.0000 H+ + 1.0000 TcO4-  =  TcO++ +1.5000 H2O +0.7500 O2 
-        -llnl_gamma           4.5    
-        log_k           -31.5059
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	TcO+2
-#	Enthalpy of formation:	-0 kcal/mol
- 
- 1.0000 TcO4- + 0.5000 H2O  =  TcO4-- +1.0000 H+ +0.2500 O2 
-        -llnl_gamma           4.0    
-        log_k           -31.8197
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	TcO4-2
-#	Enthalpy of formation:	-0 kcal/mol
- 
- 1.0000 TcO4- + 1.0000 H2O  =  TcO4--- +2.0000 H+ +0.5000 O2 
-        -llnl_gamma           4.0    
-        log_k           -63.2889
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	TcO4-3
-#	Enthalpy of formation:	-0 kcal/mol
- 
- 2.0000 H+ + 1.0000 Tl+ + 0.5000 O2  =  Tl+++ +1.0000 H2O 
-        -llnl_gamma           5.0    
-        log_k           -0.2751
-	-delta_H	-88.479	kJ/mol	# Calculated enthalpy of reaction	Tl+3
-#	Enthalpy of formation:	47 kcal/mol
-        -analytic -6.7978e+001 -2.6430e-002 5.3106e+003 2.3340e+001 8.2887e+001
-#       -Range:  0-300
-
- 1.0000 Tm+++ + 0.5000 H2O  =  Tm++ +1.0000 H+ +0.2500 O2 
-        -llnl_gamma           4.5    
-        log_k           -58.3754
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Tm+2
-#	Enthalpy of formation:	-0 kcal/mol
- 
- 1.0000 UO2++ + 1.0000 H+  =  U+++ +0.7500 O2 +0.5000 H2O 
-        -llnl_gamma           5.0    
-        log_k           -64.8028
-	-delta_H	377.881	kJ/mol	# Calculated enthalpy of reaction	U+3
-#	Enthalpy of formation:	-489.1 kJ/mol
-        -analytic 2.5133e+001 6.4088e-003 -2.2542e+004 -8.1423e+000 3.4793e+005
-#       -Range:  0-300
-
- 2.0000 H+ + 1.0000 UO2++  =  U++++ +1.0000 H2O +0.5000 O2 
-        -llnl_gamma           5.5    
-        log_k           -33.9491
-	-delta_H	135.895	kJ/mol	# Calculated enthalpy of reaction	U+4
-#	Enthalpy of formation:	-591.2 kJ/mol
-        -analytic 4.4837e+001 1.0129e-002 -1.1787e+004 -1.9194e+001 4.6436e+005
-#       -Range:  0-300
-
- 1.0000 UO2++ + 0.5000 H2O  =  UO2+ +1.0000 H+ +0.2500 O2 
-        -llnl_gamma           4.0    
-        log_k           -20.0169
-	-delta_H	133.759	kJ/mol	# Calculated enthalpy of reaction	UO2+
-#	Enthalpy of formation:	-1025.13 kJ/mol
-        -analytic 8.0480e+000 9.5845e-003 -6.5994e+003 -3.5515e+000 -1.0298e+002
-#       -Range:  0-300
-
- 1.0000 VO++ + 1.0000 H+  =  V+++ +0.5000 H2O +0.2500 O2 
-        -llnl_gamma           5.0    
-        log_k           -15.7191
-	-delta_H	79.6069	kJ/mol	# Calculated enthalpy of reaction	V+3
-#	Enthalpy of formation:	-62.39 kcal/mol
-        -analytic 1.6167e+001 1.1963e-002 -4.2112e+003 -8.6126e+000 -6.5717e+001
-#       -Range:  0-300
-
- 1.0000 VO++ + 0.5000 H2O + 0.2500 O2  =  VO2+ +1.0000 H+ 
-        -llnl_gamma           4.0    
-        log_k           +4.5774
-	-delta_H	-17.2234	kJ/mol	# Calculated enthalpy of reaction	VO2+
-#	Enthalpy of formation:	-155.3 kcal/mol
-        -analytic 1.9732e+000 5.3936e-003 1.2240e+003 -1.2539e+000 1.9098e+001
-#       -Range:  0-300
-
- 1.0000 VO2+ + 2.0000 H2O =  VO4--- +4.0000 H+  
-        -llnl_gamma        4.0      
-        log_k            -28.4475
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	VO4-3
-#	Enthalpy of formation:	-0 kcal/mol
-
- 1.0000 Yb+++ + 0.5000 H2O  =  Yb++ +1.0000 H+ +0.2500 O2 
-        -llnl_gamma           4.5    
-        log_k           -39.4595
-	-delta_H	280.05	kJ/mol	# Calculated enthalpy of reaction	Yb+2
-#	Enthalpy of formation:	-126.8 kcal/mol
-        -analytic 1.0773e+000 9.5995e-003 -1.3833e+004 1.0723e+000 3.1365e+004
-#       -Range:  0-300
-
- 2.0000 H+ + 1.0000 Zr(OH)2++  =  Zr++++ +2.0000 H2O  
-        -llnl_gamma          11.0    
-        log_k           +0.2385
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Zr+4
-#	Enthalpy of formation:	-0 kcal/mol
-
-4.0000 HS- + 4.0000 H+ + 2.0000 Sb(OH)3 + 2.0000 NH3  =  (NH4)2Sb2S4 +6.0000 H2O
-        -llnl_gamma           3.0    
-        log_k           +67.6490
-	-delta_H	-424.665	kJ/mol	# Calculated enthalpy of reaction	(NH4)2Sb2S4
-#	Enthalpy of formation:	-484.321 kJ/mol
-        -analytic -3.9259e+002 -1.1727e-001 3.2073e+004 1.5667e+002 5.4478e+002
-#       -Range:  0-200
-
-2.0000 NpO2++ + 2.0000 H2O  =  (NpO2)2(OH)2++ +2.0000 H+
-        -llnl_gamma           4.5    
-        log_k           -6.4
-	-delta_H	45.4397	kJ/mol	# Calculated enthalpy of reaction	(NpO2)2(OH)2+2
-#	Enthalpy of formation:	-537.092 kcal/mol
-        -analytic -4.7462e+001 -3.1413e-002 -2.1954e+003 2.3355e+001 -3.7424e+001
-#       -Range: 25-150
-
-5.0000 H2O + 3.0000 NpO2++  =  (NpO2)3(OH)5+ +5.0000 H+
-        -llnl_gamma           4.0    
-        log_k           -17.5
-	-delta_H	112.322	kJ/mol	# Calculated enthalpy of reaction	(NpO2)3(OH)5+
-#	Enthalpy of formation:	-931.717 kcal/mol
-        -analytic 5.4053e+002 9.1693e-002 -2.4404e+004 -2.0349e+002 -4.1639e+002
-#       -Range: 25-150
-
-2.0000 PuO2++ + 2.0000 H2O  =  (PuO2)2(OH)2++ +2.0000 H+
-        -llnl_gamma           4.5    
-        log_k           -8.2626
-	-delta_H	57.8597	kJ/mol	# Calculated enthalpy of reaction	(PuO2)2(OH)2+2
-#	Enthalpy of formation:	-2156.97 kJ/mol
-        -analytic 6.5448e+001 -1.6194e-003 -5.9542e+003 -2.1522e+001 -9.2929e+001
-#       -Range:  0-300
-
-5.0000 H2O + 3.0000 PuO2++  =  (PuO2)3(OH)5+ +5.0000 H+
-        -llnl_gamma           4.0    
-        log_k           -21.655
-	-delta_H	139.617	kJ/mol	# Calculated enthalpy of reaction	(PuO2)3(OH)5+
-#	Enthalpy of formation:	-3754.31 kJ/mol
-        -analytic 1.6151e+002 5.8182e-003 -1.4002e+004 -5.5745e+001 -2.1854e+002
-#       -Range:  0-300
-
-4.0000 H2O + 2.0000 TcO++  =  (TcO(OH)2)2 +4.0000 H+
-        -llnl_gamma           3.0    
-        log_k           -0.1271
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	(TcO(OH)2)2
-#	Enthalpy of formation:	-0 kcal/mol
- 
-12.0000 H2O + 11.0000 UO2++ + 6.0000 HCO3-  =  (UO2)11(CO3)6(OH)12-2 +18.0000 H+
-        -llnl_gamma           4.0    
-        log_k           -25.7347
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	(UO2)11(CO3)6(OH)12-2
-#	Enthalpy of formation:	-0 kcal/mol
- 
-2.0000 UO2++ + 2.0000 H2O  =  (UO2)2(OH)2++ +2.0000 H+
-        -llnl_gamma           4.5    
-        log_k           -5.6346
-	-delta_H	37.6127	kJ/mol	# Calculated enthalpy of reaction	(UO2)2(OH)2+2
-#	Enthalpy of formation:	-2572.06 kJ/mol
-        -analytic 6.4509e+001 -7.6875e-004 -4.8433e+003 -2.1689e+001 -7.5593e+001
-#       -Range:  0-300
-
-3.0000 H2O + 2.0000 UO2++ + 1.0000 HCO3-  =  (UO2)2CO3(OH)3- +4.0000 H+
-        -llnl_gamma           4.0    
-        log_k           -11.2229
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	(UO2)2CO3(OH)3-
-#	Enthalpy of formation:	-0 kcal/mol
- 
-2.0000 UO2++ + 1.0000 H2O  =  (UO2)2OH+++ +1.0000 H+
-        -llnl_gamma           5.0    
-        log_k           -2.7072
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	(UO2)2OH+3
-#	Enthalpy of formation:	-0 kcal/mol
- 
-6.0000 HCO3- + 3.0000 UO2++  =  (UO2)3(CO3)6-6 +6.0000 H+
-        -llnl_gamma           4.0    
-        log_k           -8.0601
-	-delta_H	25.5204	kJ/mol	# Calculated enthalpy of reaction	(UO2)3(CO3)6-6
-#	Enthalpy of formation:	-7171.08 kJ/mol
-        -analytic 7.4044e+002 2.7299e-001 -1.7614e+004 -3.1149e+002 -2.7507e+002
-#       -Range:  0-300
-
-4.0000 H2O + 3.0000 UO2++  =  (UO2)3(OH)4++ +4.0000 H+
-        -llnl_gamma           4.5    
-        log_k           -11.929
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	(UO2)3(OH)4+2
-#	Enthalpy of formation:	-0 kcal/mol
- 
-5.0000 H2O + 3.0000 UO2++  =  (UO2)3(OH)5+ +5.0000 H+
-        -llnl_gamma           4.0    
-        log_k           -15.5862
-	-delta_H	97.1056	kJ/mol	# Calculated enthalpy of reaction	(UO2)3(OH)5+
-#	Enthalpy of formation:	-4389.09 kJ/mol
-        -analytic 1.6004e+002 7.0827e-003 -1.1700e+004 -5.5973e+001 -1.8261e+002
-#       -Range:  0-300
-
-4.0000 H2O + 3.0000 UO2++ + 1.0000 HCO3-  =  (UO2)3(OH)5CO2+ +4.0000 H+
-        -llnl_gamma           4.0    
-        log_k           -9.6194
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	(UO2)3(OH)5CO2+
-#	Enthalpy of formation:	-0 kcal/mol
- 
-7.0000 H2O + 3.0000 UO2++  =  (UO2)3(OH)7- +7.0000 H+
-        -llnl_gamma           4.0    
-        log_k           -31.0508
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	(UO2)3(OH)7-
-#	Enthalpy of formation:	-0 kcal/mol
- 
-3.0000 UO2++ + 3.0000 H2O + 1.0000 HCO3-  =  (UO2)3O(OH)2(HCO3)+ +4.0000 H+
-        -llnl_gamma           4.0    
-        log_k           -9.7129
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	(UO2)3O(OH)2(HCO3)+
-#	Enthalpy of formation:	-0 kcal/mol
- 
-7.0000 H2O + 4.0000 UO2++  =  (UO2)4(OH)7+ +7.0000 H+
-        -llnl_gamma           4.0    
-        log_k           -21.9508
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	(UO2)4(OH)7+
-#	Enthalpy of formation:	-0 kcal/mol
- 
-2.0000 VO++ + 2.0000 H2O  =  (VO)2(OH)2++ +2.0000 H+
-        -llnl_gamma           4.5    
-        log_k           -6.67
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	(VO)2(OH)2+2
-#	Enthalpy of formation:	-0 kcal/mol
- 
-CH3COO- + H+ = CH3COOH 
-         -llnl_gamma         4.5         
-         log_k        4.7572
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	CH3COOH
-#	Enthalpy of formation:	-0 kcal/mol
-         -analytic    0.96597E+02   0.34535E-01    -0.19753E+04    -0.38593E+02    -0.30850E+02
-#        -Range:  0-300
-
-H+ + 2.000 HCO3- = CH3COO- + 2.0000 O2
-	-llnl_gamma         4.5
-	log_k	-146.7494
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	CH3COO-
-#	Enthalpy of formation:	-0 kcal/mol
-	-analytic	-1.3108E+03	-2.3248E-01	-4.5380E+01	4.9843E+02	6.5945E-01
-#       -Range:  0-300	
-
-2.0000 CH3COOH + 1.0000 Ag+  =  Ag(CH3COO)2- +2.0000 H+
-        -llnl_gamma           4.0    
-        log_k           -8.8716
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Ag(Acetate)2-
-#	Enthalpy of formation:	-0 kcal/mol
-        -analytic -2.8207e+002 -5.3713e-002 9.5343e+003 1.0396e+002 1.4886e+002
-#       -Range:  0-300
-
-2.0000 HCO3- + 1.0000 Ag+  =  Ag(CO3)2--- +2.0000 H+
-        -llnl_gamma           4.0    
-        log_k           -18.5062
-	-delta_H	1.34306	kJ/mol	# Calculated enthalpy of reaction	Ag(CO3)2-3
-#	Enthalpy of formation:	-304.2 kcal/mol
-        -analytic -1.6671e+002 -4.5571e-002 3.7190e+003 6.0341e+001 5.8080e+001
-#       -Range:  0-300
-
-1.0000 Ag+ + 1.0000 CH3COOH  =  AgCH3COO +1.0000 H+
-        -llnl_gamma           3.0    
-        log_k           -4.0264
-	-delta_H	-3.4518	kJ/mol	# Calculated enthalpy of reaction	AgAcetate
-#	Enthalpy of formation:	-91.65 kcal/mol
-        -analytic 6.9069e+000 -1.9415e-003 -1.9953e+003 -2.6175e+000 2.5092e+005
-#       -Range:  0-300
-
-1.0000 HCO3- + 1.0000 Ag+  =  AgCO3- +1.0000 H+
-        -llnl_gamma           4.0    
-        log_k           -7.6416
-	-delta_H	-8.27177	kJ/mol	# Calculated enthalpy of reaction	AgCO3-
-#	Enthalpy of formation:	-141.6 kcal/mol
-        -analytic 6.5598e+000 -1.6477e-004 -4.7079e+002 -5.0807e+000 -7.3484e+000
-#       -Range:  0-300
-
-1.0000 Cl- + 1.0000 Ag+  =  AgCl
-        -llnl_gamma           3.0    
-        log_k           +3.2971
-	-delta_H	-15.1126	kJ/mol	# Calculated enthalpy of reaction	AgCl
-#	Enthalpy of formation:	-18.27 kcal/mol
-        -analytic 1.0904e+002 3.5492e-002 -1.8455e+003 -4.4502e+001 -2.8830e+001
-#       -Range:  0-300
-
-2.0000 Cl- + 1.0000 Ag+  =  AgCl2-
-        -llnl_gamma           4.0    
-        log_k           +5.2989
-	-delta_H	-27.3592	kJ/mol	# Calculated enthalpy of reaction	AgCl2-
-#	Enthalpy of formation:	-61.13 kcal/mol
-        -analytic 9.2164e+001 4.0261e-002 -1.6597e+002 -3.9721e+001 -2.6171e+000
-#       -Range:  0-300
-
-3.0000 Cl- + 1.0000 Ag+  =  AgCl3--
-        -llnl_gamma           4.0    
-        log_k           +5.1310
-	-delta_H	-47.7645	kJ/mol	# Calculated enthalpy of reaction	AgCl3-2
-#	Enthalpy of formation:	-105.94 kcal/mol
-        -analytic 4.3732e+000 2.9568e-002 3.9818e+003 -8.6428e+000 6.2131e+001
-#       -Range:  0-300
-
-4.0000 Cl- + 1.0000 Ag+  =  AgCl4---
-        -llnl_gamma           4.0    
-        log_k           +3.8050
-	-delta_H	-32.4804	kJ/mol	# Calculated enthalpy of reaction	AgCl4-3
-#	Enthalpy of formation:	-142.22 kcal/mol
-        -analytic -1.6176e+001 2.9523e-002 0.0000e+000 0.0000e+000 9.9602e+005
-#       -Range:  0-300
-
-1.0000 F- + 1.0000 Ag+  =  AgF
-        -llnl_gamma           3.0    
-        log_k           -0.1668
-	-delta_H	-9.298	kJ/mol	# Calculated enthalpy of reaction	AgF
-#	Enthalpy of formation:	-238.895 kJ/mol
-        -analytic -6.6024e+001 -2.2350e-002 1.9514e+003 2.6663e+001 3.3160e+001
-#       -Range:  0-200
-
-1.0000 NO3- + 1.0000 Ag+  =  AgNO3
-        -llnl_gamma           3.0    
-        log_k           -0.1979
-	-delta_H	4.45178	kJ/mol	# Calculated enthalpy of reaction	AgNO3
-#	Enthalpy of formation:	-23.09 kcal/mol
-        -analytic 7.3866e+001 2.6050e-002 -1.5923e+003 -3.0904e+001 -2.4868e+001
-#       -Range:  0-300
-
-2.0000 CH3COOH + 1.0000 Al+++  =  Al(CH3COO)2+ +2.0000 H+
-        -llnl_gamma           4.0    
-        log_k           -5.595
-	-delta_H	-46.8566	kJ/mol	# Calculated enthalpy of reaction	Al(Acetate)2+
-#	Enthalpy of formation:	-372.08 kcal/mol
-        -analytic -4.2528e+001 2.1431e-003 3.1658e+002 1.1585e+001 5.8604e+005
-#       -Range:  0-300
-
-2.0000 H2O + 1.0000 Al+++  =  Al(OH)2+ +2.0000 H+
-        -llnl_gamma           4.0    
-        log_k           -10.5945
-	-delta_H	98.2822	kJ/mol	# Calculated enthalpy of reaction	Al(OH)2+
-#	Enthalpy of formation:	-241.825 kcal/mol
-        -analytic 4.4036e+001 2.0168e-002 -5.5455e+003 -1.6987e+001 -8.6545e+001
-#       -Range:  0-300
-
-2.0000 SO4-- + 1.0000 Al+++  =  Al(SO4)2-
-        -llnl_gamma           4.0    
-        log_k           +4.9000
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Al(SO4)2-
-#	Enthalpy of formation:	-0 kcal/mol
- 
-28.0000 H2O + 13.0000 Al+++  =  Al13O4(OH)24+7 +32.0000 H+
-        -llnl_gamma           6.0    
-        log_k           -98.73
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Al13O4(OH)24+7
-#	Enthalpy of formation:	-0 kcal/mol
- 
-2.0000 H2O + 2.0000 Al+++  =  Al2(OH)2++++ +2.0000 H+
-        -llnl_gamma           5.5    
-        log_k           -7.6902
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Al2(OH)2+4
-#	Enthalpy of formation:	-0 kcal/mol
- 
-4.0000 H2O + 3.0000 Al+++  =  Al3(OH)4+5 +4.0000 H+
-        -llnl_gamma           6.0    
-        log_k           -13.8803
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Al3(OH)4+5
-#	Enthalpy of formation:	-0 kcal/mol
- 
-1.0000 Al+++ + 1.0000 CH3COOH  =  AlCH3COO++ +1.0000 H+
-        -llnl_gamma           4.5    
-        log_k           -2.6923
-	-delta_H	-18.1962	kJ/mol	# Calculated enthalpy of reaction	AlAcetate+2
-#	Enthalpy of formation:	-249.13 kcal/mol
-        -analytic -1.9847e+001 2.0058e-003 -2.3653e+002 5.5454e+000 3.2362e+005
-#       -Range:  0-300
-
-1.0000 F- + 1.0000 Al+++  =  AlF++
-        -llnl_gamma           4.5    
-        log_k           +7.0000
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	AlF+2
-#	Enthalpy of formation:	-0 kcal/mol
- 
-2.0000 F- + 1.0000 Al+++  =  AlF2+
-        -llnl_gamma           4.0    
-        log_k           +12.6000
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	AlF2+
-#	Enthalpy of formation:	-0 kcal/mol
- 
-3.0000 F- + 1.0000 Al+++  =  AlF3
-        -llnl_gamma           3.0    
-        log_k           +16.7000
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	AlF3
-#	Enthalpy of formation:	-0 kcal/mol
- 
-4.0000 F- + 1.0000 Al+++  =  AlF4-
-        -llnl_gamma           4.0    
-        log_k           +19.1000
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	AlF4-
-#	Enthalpy of formation:	-0 kcal/mol
- 
-1.0000 HPO4-- + 1.0000 H+ + 1.0000 Al+++  =  AlH2PO4++
-        -llnl_gamma           4.5    
-        log_k           +3.1000
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	AlH2PO4+2
-#	Enthalpy of formation:	-0 kcal/mol
- 
-1.0000 HPO4-- + 1.0000 Al+++  =  AlHPO4+
-        -llnl_gamma           4.0    
-        log_k           +7.4000
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	AlHPO4+
-#	Enthalpy of formation:	-0 kcal/mol
- 
-2.0000 H2O + 1.0000 Al+++  =  AlO2- +4.0000 H+
-        -llnl_gamma           4.0    
-        log_k           -22.8833
-	-delta_H	180.899	kJ/mol	# Calculated enthalpy of reaction	AlO2-
-#	Enthalpy of formation:	-222.079 kcal/mol
-        -analytic 1.0803e+001 -3.4379e-003 -9.7391e+003 0.0000e+000 0.0000e+000
-#       -Range:  0-300
-
-1.0000 H2O + 1.0000 Al+++  =  AlOH++ +1.0000 H+
-        -llnl_gamma           4.5    
-        log_k           -4.9571
-	-delta_H	49.798	kJ/mol	# Calculated enthalpy of reaction	AlOH+2
-#	Enthalpy of formation:	-185.096 kcal/mol
-        -analytic -2.6224e-001 8.8816e-003 -1.8686e+003 -4.3195e-001 -2.9158e+001
-#       -Range:  0-300
-
-1.0000 SO4-- + 1.0000 Al+++  =  AlSO4+
-        -llnl_gamma           4.0    
-        log_k           +3.0100
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	AlSO4+
-#	Enthalpy of formation:	-0 kcal/mol
- 
-2.0000 HCO3- + 1.0000 Am+++  =  Am(CO3)2- +2.0000 H+
-        -llnl_gamma           4.0    
-        log_k           -8.3868
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Am(CO3)2-
-#	Enthalpy of formation:	-0 kcal/mol
- 
-3.0000 HCO3- + 1.0000 Am+++  =  Am(CO3)3--- +3.0000 H+
-        -llnl_gamma           4.0    
-        log_k           -15.8302
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Am(CO3)3-3
-#	Enthalpy of formation:	-0 kcal/mol
- 
-5.0000 HCO3- + 1.0000 Am++++  =  Am(CO3)5-6 +5.0000 H+
-        -llnl_gamma           4.0    
-        log_k           -12.409
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Am(CO3)5-6
-#	Enthalpy of formation:	-0 kcal/mol
- 
-2.0000 H2O + 1.0000 Am+++  =  Am(OH)2+ +2.0000 H+
-        -llnl_gamma           4.0    
-        log_k           -14.1145
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Am(OH)2+
-#	Enthalpy of formation:	-0 kcal/mol
- 
-3.0000 H2O + 1.0000 Am+++  =  Am(OH)3 +3.0000 H+
-        -llnl_gamma           3.0    
-        log_k           -25.7218
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Am(OH)3
-#	Enthalpy of formation:	-0 kcal/mol
- 
-2.0000 SO4-- + 1.0000 Am+++  =  Am(SO4)2-
-        -llnl_gamma           4.0    
-        log_k           +5.2407
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Am(SO4)2-
-#	Enthalpy of formation:	-0 kcal/mol
- 
-1.0000 HCO3- + 1.0000 Am+++  =  AmCO3+ +1.0000 H+
-        -llnl_gamma           4.0    
-        log_k           -2.5434
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	AmCO3+
-#	Enthalpy of formation:	-0 kcal/mol
- 
-1.0000 Cl- + 1.0000 Am+++  =  AmCl++
-        -llnl_gamma           4.5    
-        log_k           +1.0374
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	AmCl+2
-#	Enthalpy of formation:	-0 kcal/mol
- 
-1.0000 F- + 1.0000 Am+++  =  AmF++
-        -llnl_gamma           4.5    
-        log_k           +3.3601
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	AmF+2
-#	Enthalpy of formation:	-0 kcal/mol
- 
-2.0000 F- + 1.0000 Am+++  =  AmF2+
-        -llnl_gamma           4.0    
-        log_k           +5.7204
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	AmF2+
-#	Enthalpy of formation:	-0 kcal/mol
- 
-1.0000 HPO4-- + 1.0000 H+ + 1.0000 Am+++  =  AmH2PO4++
-        -llnl_gamma           4.5    
-        log_k           +11.4119
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	AmH2PO4+2
-#	Enthalpy of formation:	-0 kcal/mol
- 
-1.0000 N3- + 1.0000 Am+++  =  AmN3++
-        -llnl_gamma           4.5    
-        log_k           +1.6699
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	AmN3+2
-#	Enthalpy of formation:	-0 kcal/mol
- 
-1.0000 NO3- + 1.0000 Am+++  =  AmNO3++
-        -llnl_gamma           4.5    
-        log_k           +1.3104
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	AmNO3+2
-#	Enthalpy of formation:	-0 kcal/mol
- 
-1.0000 H2O + 1.0000 Am+++  =  AmOH++ +1.0000 H+
-        -llnl_gamma           4.5    
-        log_k           -6.4072
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	AmOH+2
-#	Enthalpy of formation:	-0 kcal/mol
- 
-1.0000 SO4-- + 1.0000 Am+++  =  AmSO4+
-        -llnl_gamma           4.0    
-        log_k           +3.7703
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	AmSO4+
-#	Enthalpy of formation:	-0 kcal/mol
- 
-1.0000 H2AsO3- + 1.0000 H+  =  As(OH)3
-        -llnl_gamma           3.0    
-        log_k           +9.2048
-	-delta_H	-27.4054	kJ/mol	# Calculated enthalpy of reaction	As(OH)3
-#	Enthalpy of formation:	-742.2 kJ/mol
-        -analytic 1.3020e+002 4.7513e-002 -1.1999e+003 -5.2993e+001 -2.0422e+001
-#       -Range:  0-200
-
-1.0000 H2AsO3- = AsO2- +1.0000 H2O
-        -llnl_gamma           4.0    
-        log_k            0.0111 
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	AsO2-
-#	Enthalpy of formation:	-0 kcal/mol
-        -analytic -2.1509e+001   -1.7680e-002   -1.9261e+001    1.0841e+001   -2.9404e-001
-#       -Range:  0-300
-
-1.0000 H2AsO3-  =  AsO2OH-- +1.0000 H+
-        -llnl_gamma           4.0    
-        log_k           -11.0171
-	-delta_H	25.514	kJ/mol	# Calculated enthalpy of reaction	AsO2OH-2
-#	Enthalpy of formation:	-164.742 kcal/mol
-        -analytic 1.4309e+002 1.8620e-002 -6.8596e+003 -5.5222e+001 -1.0708e+002
-#       -Range:  0-300
-
-1.0000 H2AsO4- + 1.0000 F-  =  AsO3F-- +1.0000 H2O
-        -llnl_gamma           4.0    
-        log_k           +40.2451
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	AsO3F-2
-#	Enthalpy of formation:	-0 kcal/mol
- 
-1.0000 H2AsO4-  =  AsO4--- +2.0000 H+
-        -llnl_gamma           4.0    
-        log_k           -18.3604
-	-delta_H	21.4198	kJ/mol	# Calculated enthalpy of reaction	AsO4-3
-#	Enthalpy of formation:	-888.14 kJ/mol
-        -analytic -2.4979e+001 -1.2761e-002 2.8369e+003 3.4878e+000 -6.8736e+005
-#       -Range:  0-300
-
-2.0000 CH3COOH + 1.0000 Au+  =  Au(CH3COO)2- +2.0000 H+
-        -llnl_gamma           4.0    
-        log_k           -9.0013
-	-delta_H	-8.91192	kJ/mol	# Calculated enthalpy of reaction	Au(CH3COO)2-
-#	Enthalpy of formation:	-186.75 kcal/mol
-        -analytic -2.2338e+002 -4.6312e-002 7.0942e+003 8.2606e+001 1.1076e+002
-#       -Range:  0-300
-
-1.0000 Au+ + 1.0000 CH3COOH  =  AuCH3COO +1.0000 H+
-        -llnl_gamma           3.0    
-        log_k           -4.3174
-	-delta_H	0.87864	kJ/mol	# Calculated enthalpy of reaction	AuCH3COO
-#	Enthalpy of formation:	-68.31 kcal/mol
-        -analytic -1.1812e+000 -4.1120e-003 -1.4752e+003 4.5665e-001 1.7019e+005
-#       -Range:  0-300
-
-2.0000 B(OH)3  =  B2O(OH)5- +1.0000 H+
-        -llnl_gamma           4.0    
-        log_k           -18.6851
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	B2O(OH)5-
-#	Enthalpy of formation:	-0 kcal/mol
- 
-2.0000 F- + 1.0000 H+ + 1.0000 B(OH)3  =  BF2(OH)2- +1.0000 H2O
-        -llnl_gamma           4.0    
-        log_k           +6.6174
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	BF2(OH)2-
-#	Enthalpy of formation:	-0 kcal/mol
- 
-3.0000 F- + 2.0000 H+ + 1.0000 B(OH)3  =  BF3OH- +2.0000 H2O
-        -llnl_gamma           4.0    
-        log_k           +13.1908
-	-delta_H	-178.577	kJ/mol	# Calculated enthalpy of reaction	BF3OH-
-#	Enthalpy of formation:	-403.317 kcal/mol
-        -analytic 3.3411e+002 -3.7303e-002 -8.6507e+003 -1.1345e+002 -1.3508e+002
-#       -Range:  0-300
-
-4.0000 F- + 3.0000 H+ + 1.0000 B(OH)3  =  BF4- +3.0000 H2O
-        -llnl_gamma           4.0    
-        log_k           +18.0049
-	-delta_H	-16.4473	kJ/mol	# Calculated enthalpy of reaction	BF4-
-#	Enthalpy of formation:	-376.4 kcal/mol
-        -analytic 2.5491e+002 1.0443e-001 -3.3332e+003 -1.0378e+002 -5.2087e+001
-#       -Range:  0-300
-
-1.0000 B(OH)3  =  BO2- +1.0000 H+ +1.0000 H2O
-        -llnl_gamma           4.0    
-        log_k           -9.2449
-	-delta_H	16.3302	kJ/mol	# Calculated enthalpy of reaction	BO2-
-#	Enthalpy of formation:	-184.6 kcal/mol
-        -analytic -1.0500e+002 -3.3447e-002 1.4706e+003 4.0724e+001 2.2978e+001
-#       -Range:  0-300
-
-2.0000 CH3COOH + 1.0000 Ba++  =  Ba(CH3COO)2 +2.0000 H+
-        -llnl_gamma           3.0    
-        log_k           -8.0118
-	-delta_H	11.255	kJ/mol	# Calculated enthalpy of reaction	Ba(CH3COO)2
-#	Enthalpy of formation:	-358.01 kcal/mol
-        -analytic -1.4566e+001 3.1394e-004 -3.9564e+003 5.1906e+000 6.1407e+005
-#       -Range:  0-300
-
-1.0000 O_phthalate-2 + 1.0000 Ba++  =  Ba(O_phthalate)
-        -llnl_gamma           3.0    
-        log_k           +2.3300
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Ba(O_phthalate)
-#	Enthalpy of formation:	-0 kcal/mol
- 
-1.0000 H2O + 1.0000 Ba++ + 1.0000 B(OH)3  =  BaB(OH)4+ +1.0000 H+
-        -llnl_gamma           4.0    
-        log_k           -7.8012
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	BaB(OH)4+
-#	Enthalpy of formation:	-0 kcal/mol
- 
-1.0000 Ba++ + 1.0000 CH3COOH  =  BaCH3COO+ +1.0000 H+
-        -llnl_gamma           4.0    
-        log_k           -3.7677
-	-delta_H	7.322	kJ/mol	# Calculated enthalpy of reaction	BaCH3COO+
-#	Enthalpy of formation:	-242.85 kcal/mol
-        -analytic -1.5623e+001 2.9282e-003 -3.9534e+002 4.3959e+000 1.2829e+005
-#       -Range:  0-300
-
-1.0000 HCO3- + 1.0000 Ba++  =  BaCO3 +1.0000 H+
-        -llnl_gamma           3.0    
-        log_k           -7.6834
-	-delta_H	31.5808	kJ/mol	# Calculated enthalpy of reaction	BaCO3
-#	Enthalpy of formation:	-285.85 kcal/mol
-        -analytic 2.1878e+002 5.2368e-002 -8.2472e+003 -8.6644e+001 -1.2875e+002
-#       -Range:  0-300
-
-1.0000 Cl- + 1.0000 Ba++  =  BaCl+
-        -llnl_gamma           4.0    
-        log_k           -0.4977
-	-delta_H	11.142	kJ/mol	# Calculated enthalpy of reaction	BaCl+
-#	Enthalpy of formation:	-165.77 kcal/mol
-        -analytic 1.1016e+002 4.2325e-002 -2.8039e+003 -4.6010e+001 -4.3785e+001
-#       -Range:  0-300
-
-1.0000 F- + 1.0000 Ba++  =  BaF+
-        -llnl_gamma           4.0    
-        log_k           -0.1833
-	-delta_H	8.95376	kJ/mol	# Calculated enthalpy of reaction	BaF+
-#	Enthalpy of formation:	-206.51 kcal/mol
-        -analytic 1.0349e+002 4.0336e-002 -2.5195e+003 -4.3334e+001 -3.9346e+001
-#       -Range:  0-300
-
-1.0000 NO3- + 1.0000 Ba++  =  BaNO3+
-        -llnl_gamma           4.0    
-        log_k           +0.9000
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	BaNO3+
-#	Enthalpy of formation:	-0 kcal/mol
- 
-1.0000 H2O + 1.0000 Ba++  =  BaOH+ +1.0000 H+
-        -llnl_gamma           4.0    
-        log_k           -13.47
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	BaOH+
-#	Enthalpy of formation:	-0 kcal/mol
- 
-2.0000 CH3COOH + 1.0000 Be++  =  Be(CH3COO)2 +2.0000 H+
-        -llnl_gamma           3.0    
-        log_k           -6.8023
-	-delta_H	-52.4255	kJ/mol	# Calculated enthalpy of reaction	Be(CH3COO)2
-#	Enthalpy of formation:	-336.23 kcal/mol
-        -analytic -3.5242e+001 5.1285e-003 -4.8914e+002 8.2862e+000 7.1774e+005
-#       -Range:  0-300
-
-1.0000 Be++ + 1.0000 CH3COOH  =  BeCH3COO+ +1.0000 H+
-        -llnl_gamma           4.0    
-        log_k           -3.1079
-	-delta_H	-22.761	kJ/mol	# Calculated enthalpy of reaction	BeCH3COO+
-#	Enthalpy of formation:	-213.04 kcal/mol
-        -analytic -1.9418e+001 5.2172e-004 -8.5071e+001 5.2755e+000 3.0215e+005
-#       -Range:  0-300
-
-2.0000 H2O + 1.0000 Be++  =  BeO2-- +4.0000 H+
-        -llnl_gamma           4.0    
-        log_k           -32.161
-	-delta_H	163.737	kJ/mol	# Calculated enthalpy of reaction	BeO2-2
-#	Enthalpy of formation:	-189 kcal/mol
-        -analytic 7.0860e+000 -3.8474e-002 -1.1400e+004 4.2138e+000 -1.7789e+002
-#       -Range:  0-300
-
-2.0000 H+ + 2.0000 Br- + 0.5000 O2  =  Br2 +1.0000 H2O
-        -llnl_gamma           3.0    
-        log_k           +5.6834
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Br2
-#	Enthalpy of formation:	-0 kcal/mol
- 
-1.0000 HCO3- + 1.0000 H+  =  CO2 +1.0000 H2O
-        -CO2_llnl_gamma
-        log_k           +6.3447
-	-delta_H	-9.7027	kJ/mol	# Calculated enthalpy of reaction	CO2
-#	Enthalpy of formation:	-98.9 kcal/mol
-        -analytic -1.0534e+001 2.1746e-002 2.5216e+003 7.9125e-001 3.9351e+001
-#       -Range:  0-300
-
-1.0000 HCO3-  =  CO3-- +1.0000 H+
-        -llnl_gamma           4.5    
-        log_k           -10.3288
-	-delta_H	14.6984	kJ/mol	# Calculated enthalpy of reaction	CO3-2
-#	Enthalpy of formation:	-161.385 kcal/mol
-        -analytic -6.9958e+001 -3.3526e-002 -7.0846e+001 2.8224e+001 -1.0849e+000
-#       -Range:  0-300
-
-2.0000 CH3COOH + 1.0000 Ca++  =  Ca(CH3COO)2 +2.0000 H+
-        -llnl_gamma           3.0    
-        log_k           -7.3814
-	-delta_H	-2.7196	kJ/mol	# Calculated enthalpy of reaction	Ca(CH3COO)2
-#	Enthalpy of formation:	-362.65 kcal/mol
-        -analytic -1.0320e+001 4.0012e-003 -3.6281e+003 2.4421e+000 7.0175e+005
-#       -Range:  0-300
-
-1.0000 O_phthalate-2 + 1.0000 Ca++  =  Ca(O_phthalate)
-        -llnl_gamma           3.0    
-        log_k           +2.4200
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Ca(O_phthalate)
-#	Enthalpy of formation:	-0 kcal/mol
- 
-1.0000 H2O + 1.0000 Ca++ + 1.0000 B(OH)3  =  CaB(OH)4+ +1.0000 H+
-        -llnl_gamma           4.0    
-        log_k           -7.4222
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	CaB(OH)4+
-#	Enthalpy of formation:	-0 kcal/mol
- 
-1.0000 Ca++ + 1.0000 CH3COOH  =  CaCH3COO+ +1.0000 H+
-        -llnl_gamma           4.0    
-        log_k           -3.8263
-	-delta_H	1.17152	kJ/mol	# Calculated enthalpy of reaction	CaCH3COO+
-#	Enthalpy of formation:	-245.62 kcal/mol
-        -analytic -8.8826e+000 3.1672e-003 -1.0764e+003 2.0526e+000 2.3599e+005
-#       -Range:  0-300
-
-1.0000 HCO3- + 1.0000 Ca++  =  CaCO3 +1.0000 H+
-        -llnl_gamma           3.0    
-        log_k           -7.0017
-	-delta_H	30.5767	kJ/mol	# Calculated enthalpy of reaction	CaCO3
-#	Enthalpy of formation:	-287.39 kcal/mol
-        -analytic 2.3045e+002 5.5350e-002 -8.5056e+003 -9.1096e+001 -1.3279e+002
-#       -Range:  0-300
-
-1.0000 Cl- + 1.0000 Ca++  =  CaCl+
-        -llnl_gamma           4.0    
-        log_k           -0.6956
-	-delta_H	2.02087	kJ/mol	# Calculated enthalpy of reaction	CaCl+
-#	Enthalpy of formation:	-169.25 kcal/mol
-        -analytic 8.1498e+001 3.8387e-002 -1.3763e+003 -3.5968e+001 -2.1501e+001
-#       -Range:  0-300
-
-2.0000 Cl- + 1.0000 Ca++  =  CaCl2
-        -llnl_gamma           3.0    
-        log_k           -0.6436
-	-delta_H	-5.8325	kJ/mol	# Calculated enthalpy of reaction	CaCl2
-#	Enthalpy of formation:	-211.06 kcal/mol
-        -analytic 1.8178e+002 7.6910e-002 -3.1088e+003 -7.8760e+001 -4.8563e+001
-#       -Range:  0-300
-
-1.0000 F- + 1.0000 Ca++  =  CaF+
-        -llnl_gamma           4.0    
-        log_k           +0.6817
-	-delta_H	5.6484	kJ/mol	# Calculated enthalpy of reaction	CaF+
-#	Enthalpy of formation:	-208.6 kcal/mol
-        -analytic 7.8058e+001 3.8276e-002 -1.3289e+003 -3.4071e+001 -2.0759e+001
-#       -Range:  0-300
-
-1.0000 HPO4-- + 1.0000 H+ + 1.0000 Ca++  =  CaH2PO4+
-        -llnl_gamma           4.0    
-        log_k           +1.4000
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	CaH2PO4+
-#	Enthalpy of formation:	-0 kcal/mol
- 
-1.0000 HCO3- + 1.0000 Ca++  =  CaHCO3+
-        -llnl_gamma           4.0    
-        log_k           +1.0467
-	-delta_H	1.45603	kJ/mol	# Calculated enthalpy of reaction	CaHCO3+
-#	Enthalpy of formation:	-294.35 kcal/mol
-        -analytic 5.5985e+001 3.4639e-002 -3.6972e+002 -2.5864e+001 -5.7859e+000
-#       -Range:  0-300
-
-1.0000 HPO4-- + 1.0000 Ca++  =  CaHPO4
-        -llnl_gamma           3.0    
-        log_k           +2.7400
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	CaHPO4
-#	Enthalpy of formation:	-0 kcal/mol
- 
-1.0000 NO3- + 1.0000 Ca++  =  CaNO3+
-        -llnl_gamma           4.0    
-        log_k           +0.7000
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	CaNO3+
-#	Enthalpy of formation:	-0 kcal/mol
- 
-1.0000 H2O + 1.0000 Ca++  =  CaOH+ +1.0000 H+
-        -llnl_gamma           4.0    
-        log_k           -12.85
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	CaOH+
-#	Enthalpy of formation:	-0 kcal/mol
- 
-2.0000 HPO4-- + 1.0000 Ca++  =  CaP2O7-- +1.0000 H2O
-        -llnl_gamma           4.0    
-        log_k           +3.0537
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	CaP2O7-2
-#	Enthalpy of formation:	-0 kcal/mol
- 
-1.0000 HPO4-- + 1.0000 Ca++  =  CaPO4- +1.0000 H+
-        -llnl_gamma           4.0    
-        log_k           -5.8618
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	CaPO4-
-#	Enthalpy of formation:	-0 kcal/mol
- 
-1.0000 SO4-- + 1.0000 Ca++  =  CaSO4
-        -llnl_gamma           3.0    
-        log_k           +2.1111
-	-delta_H	5.4392	kJ/mol	# Calculated enthalpy of reaction	CaSO4
-#	Enthalpy of formation:	-345.9 kcal/mol
-        -analytic 2.8618e+002 8.4084e-002 -7.6880e+003 -1.1449e+002 -1.2005e+002
-#       -Range:  0-300
-
-2.0000 CH3COOH + 1.0000 Cd++  =  Cd(CH3COO)2 +2.0000 H+
-        -llnl_gamma           3.0    
-        log_k           -6.3625
-	-delta_H	-17.4891	kJ/mol	# Calculated enthalpy of reaction	Cd(CH3COO)2
-#	Enthalpy of formation:	-254.52 kcal/mol
-        -analytic -1.9344e+001 2.5894e-003 -3.2847e+003 5.8489e+000 7.8041e+005
-#       -Range:  0-300
-
-3.0000 CH3COOH + 1.0000 Cd++  =  Cd(CH3COO)3- +3.0000 H+
-        -llnl_gamma           4.0    
-        log_k           -10.8558
-	-delta_H	-40.0409	kJ/mol	# Calculated enthalpy of reaction	Cd(CH3COO)3-
-#	Enthalpy of formation:	-376.01 kcal/mol
-        -analytic 4.8290e+001 -3.4317e-003 -1.5122e+004 -1.3203e+001 2.2479e+006
-#       -Range:  0-300
-
-4.0000 CH3COOH + 1.0000 Cd++  =  Cd(CH3COO)4-- +4.0000 H+
-        -llnl_gamma           4.0    
-        log_k           -16.9163
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Cd(CH3COO)4-2
-#	Enthalpy of formation:	-0 kcal/mol
- 
- 2.0000 Cyanide- + 1.0000 Cd++  =  Cd(Cyanide)2
-         -llnl_gamma           3.0    
-         log_k           +10.3551
- 	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Cd(Cyanide)2
- #	Enthalpy of formation:	-0 kcal/mol
-  
- 3.0000 Cyanide- + 1.0000 Cd++  =  Cd(Cyanide)3-
-         -llnl_gamma           4.0    
-         log_k           +14.8191
- 	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Cd(Cyanide)3-
- #	Enthalpy of formation:	-0 kcal/mol
-  
- 4.0000 Cyanide- + 1.0000 Cd++  =  Cd(Cyanide)4--
-         -llnl_gamma           4.0    
-         log_k           +18.2670
- 	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Cd(Cyanide)4-2
- #	Enthalpy of formation:	-0 kcal/mol
- 
-
-2.0000 HCO3- + 1.0000 Cd++  =  Cd(CO3)2-- +2.0000 H+
-        -llnl_gamma           4.0    
-        log_k           -14.2576
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Cd(CO3)2-2
-#	Enthalpy of formation:	-0 kcal/mol
- 
-2.0000 N3- + 1.0000 Cd++  =  Cd(N3)2
-        -llnl_gamma           0.0    
-        log_k           +2.4606
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Cd(N3)2
-#	Enthalpy of formation:	-0 kcal/mol
- 
-3.0000 N3- + 1.0000 Cd++  =  Cd(N3)3-
-        -llnl_gamma           4.0    
-        log_k           +3.1263
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Cd(N3)3-
-#	Enthalpy of formation:	-0 kcal/mol
- 
-4.0000 N3- + 1.0000 Cd++  =  Cd(N3)4--
-        -llnl_gamma           4.0    
-        log_k           +3.4942
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Cd(N3)4-2
-#	Enthalpy of formation:	-0 kcal/mol
- 
-1.0000 NH3 + 1.0000 Cd++  =  Cd(NH3)++
-        -llnl_gamma           4.5    
-        log_k           +2.5295
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Cd(NH3)+2
-#	Enthalpy of formation:	-0 kcal/mol
- 
-2.0000 NH3 + 1.0000 Cd++  =  Cd(NH3)2++
-        -llnl_gamma           4.5    
-        log_k           +4.8760
-	-delta_H	-27.6533	kJ/mol	# Calculated enthalpy of reaction	Cd(NH3)2+2
-#	Enthalpy of formation:	-266.225 kJ/mol
-        -analytic 1.0738e+002 1.6071e-003 -3.2536e+003 -3.7202e+001 -5.0801e+001
-#       -Range:  0-300
-
-4.0000 NH3 + 1.0000 Cd++  =  Cd(NH3)4++
-        -llnl_gamma           4.5    
-        log_k           +7.2914
-	-delta_H	-49.0684	kJ/mol	# Calculated enthalpy of reaction	Cd(NH3)4+2
-#	Enthalpy of formation:	-450.314 kJ/mol
-        -analytic 1.5670e+002 -9.4949e-003 -5.0986e+003 -5.2316e+001 -7.9603e+001
-#       -Range:  0-300
-
-2.0000 H2O + 1.0000 Cd++  =  Cd(OH)2 +2.0000 H+
-        -llnl_gamma           3.0    
-        log_k           -20.3402
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Cd(OH)2
-#	Enthalpy of formation:	-0 kcal/mol
- 
-3.0000 H2O + 1.0000 Cd++  =  Cd(OH)3- +3.0000 H+
-        -llnl_gamma           4.0    
-        log_k           -33.2852
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Cd(OH)3-
-#	Enthalpy of formation:	-0 kcal/mol
- 
-4.0000 H2O + 1.0000 Cd++  =  Cd(OH)4-- +4.0000 H+
-        -llnl_gamma           4.0    
-        log_k           -47.3303
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Cd(OH)4-2
-#	Enthalpy of formation:	-0 kcal/mol
- 
-1.0000 H2O + 1.0000 Cl- + 1.0000 Cd++  =  Cd(OH)Cl +1.0000 H+
-        -llnl_gamma           3.0    
-        log_k           -7.4328
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Cd(OH)Cl
-#	Enthalpy of formation:	-0 kcal/mol
- 
-2.0000 Thiocyanate- + 1.0000 Cd++  =  Cd(Thiocyanate)2
-        -llnl_gamma           3.0    
-        log_k           +1.8649
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Cd(Thiocyanate)2
-#	Enthalpy of formation:	-0 kcal/mol
- 
-3.0000 Thiocyanate- + 1.0000 Cd++  =  Cd(Thiocyanate)3-
-        -llnl_gamma           4.0    
-        log_k           +1.9000
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Cd(Thiocyanate)3-
-#	Enthalpy of formation:	-0 kcal/mol
- 
-2.0000 Cd++ + 1.0000 H2O  =  Cd2OH+++ +1.0000 H+
-        -llnl_gamma           5.0    
-        log_k           -9.3851
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Cd2OH+3
-#	Enthalpy of formation:	-0 kcal/mol
- 
-4.0000 H2O + 4.0000 Cd++  =  Cd4(OH)4++++ +4.0000 H+
-        -llnl_gamma           5.5    
-        log_k           -362.1263
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Cd4(OH)4+4
-#	Enthalpy of formation:	-0 kcal/mol
- 
-1.0000 Cd++ + 1.0000 Br-  =  CdBr+
-        -llnl_gamma           4.0    
-        log_k           +2.1424
-	-delta_H	-3.35588	kJ/mol	# Calculated enthalpy of reaction	CdBr+
-#	Enthalpy of formation:	-200.757 kJ/mol
-        -analytic 1.4922e+002 5.0059e-002 -3.3035e+003 -6.0984e+001 -5.1593e+001
-#       -Range:  0-300
-
-2.0000 Br- + 1.0000 Cd++  =  CdBr2
-        -llnl_gamma           3.0    
-        log_k           +2.8614
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	CdBr2
-#	Enthalpy of formation:	-0 kcal/mol
- 
-3.0000 Br- + 1.0000 Cd++  =  CdBr3-
-        -llnl_gamma           4.0    
-        log_k           +3.0968
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	CdBr3-
-#	Enthalpy of formation:	-0 kcal/mol
- 
-1.0000 Cd++ + 1.0000 CH3COOH  =  CdCH3COO+ +1.0000 H+
-        -llnl_gamma           4.0    
-        log_k           -2.8294
-	-delta_H	-7.02912	kJ/mol	# Calculated enthalpy of reaction	CdCH3COO+
-#	Enthalpy of formation:	-135.92 kcal/mol
-        -analytic -8.8425e+000 1.7178e-003 -1.1758e+003 2.4435e+000 3.0321e+005
-#       -Range:  0-300
-
-1.0000 Cd++ + 1.0000 Cyanide-  =  CdCyanide+
-        -llnl_gamma           4.0    
-        log_k           +5.3129
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	CdCyanide+
-#	Enthalpy of formation:	-0 kcal/mol
- 
-1.0000 HCO3- + 1.0000 Cd++  =  CdCO3 +1.0000 H+
-        -llnl_gamma           3.0    
-        log_k           -7.3288
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	CdCO3
-#	Enthalpy of formation:	-0 kcal/mol
- 
-1.0000 Cl- + 1.0000 Cd++  =  CdCl+
-        -llnl_gamma           4.0    
-        log_k           +2.7059
-	-delta_H	2.33843	kJ/mol	# Calculated enthalpy of reaction	CdCl+
-#	Enthalpy of formation:	-240.639 kJ/mol
-2.0000 Cl- + 1.0000 Cd++  =  CdCl2
-        -llnl_gamma           3.0    
-        log_k           +3.3384
-	-delta_H	5.1261	kJ/mol	# Calculated enthalpy of reaction	CdCl2
-#	Enthalpy of formation:	-404.931 kJ/mol
-        -analytic 1.4052e+002 4.9221e-002 -3.2625e+003 -5.6946e+001 -5.5451e+001
-#       -Range:  0-200
-
-3.0000 Cl- + 1.0000 Cd++  =  CdCl3-
-        -llnl_gamma           4.0    
-        log_k           +2.7112
-	-delta_H	15.9388	kJ/mol	# Calculated enthalpy of reaction	CdCl3-
-#	Enthalpy of formation:	-561.198 kJ/mol
-        -analytic 3.5108e+002 1.0219e-001 -9.9103e+003 -1.3965e+002 -1.5474e+002
-#       -Range:  0-300
-
-1.0000 HCO3- + 1.0000 Cd++  =  CdHCO3+
-        -llnl_gamma           4.0    
-        log_k           +1.5000
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	CdHCO3+
-#	Enthalpy of formation:	-0 kcal/mol
- 
-1.0000 I- + 1.0000 Cd++  =  CdI+
-        -llnl_gamma           4.0    
-        log_k           +2.0710
-	-delta_H	-9.02584	kJ/mol	# Calculated enthalpy of reaction	CdI+
-#	Enthalpy of formation:	-141.826 kJ/mol
-        -analytic 1.5019e+002 5.0320e-002 -3.0810e+003 -6.1738e+001 -4.8120e+001
-#       -Range:  0-300
-
-2.0000 I- + 1.0000 Cd++  =  CdI2
-        -llnl_gamma           3.0    
-        log_k           +3.4685
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	CdI2
-#	Enthalpy of formation:	-0 kcal/mol
- 
-3.0000 I- + 1.0000 Cd++  =  CdI3-
-        -llnl_gamma           4.0    
-        log_k           +4.5506
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	CdI3-
-#	Enthalpy of formation:	-0 kcal/mol
- 
-4.0000 I- + 1.0000 Cd++  =  CdI4--
-        -llnl_gamma           4.0    
-        log_k           +5.3524
-	-delta_H	-38.8566	kJ/mol	# Calculated enthalpy of reaction	CdI4-2
-#	Enthalpy of formation:	-342.364 kJ/mol
-        -analytic 4.3154e+002 1.4257e-001 -8.4464e+003 -1.7795e+002 -1.3193e+002
-#       -Range:  0-300
-
-1.0000 N3- + 1.0000 Cd++  =  CdN3+
-        -llnl_gamma           4.0    
-        log_k           +1.4970
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	CdN3+
-#	Enthalpy of formation:	-0 kcal/mol
- 
-1.0000 NO2- + 1.0000 Cd++  =  CdNO2+
-        -llnl_gamma           4.0    
-        log_k           +2.3700
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	CdNO2+
-#	Enthalpy of formation:	-0 kcal/mol
- 
-1.0000 H2O + 1.0000 Cd++  =  CdOH+ +1.0000 H+
-        -llnl_gamma           4.0    
-        log_k           -10.0751
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	CdOH+
-#	Enthalpy of formation:	-0 kcal/mol
- 
-2.0000 HPO4-- + 1.0000 Cd++  =  CdP2O7-- +1.0000 H2O
-        -llnl_gamma           4.0    
-        log_k           +4.8094
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	CdP2O7-2
-#	Enthalpy of formation:	-0 kcal/mol
- 
-1.0000 Thiocyanate- + 1.0000 Cd++  =  CdThiocyanate+
-        -llnl_gamma           4.0    
-        log_k           +1.3218
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	CdThiocyanate+
-#	Enthalpy of formation:	-0 kcal/mol
- 
-1.0000 SO4-- + 1.0000 Cd++  =  CdSO4
-        -llnl_gamma           3.0    
-        log_k           +0.0028
-	-delta_H	0.20436	kJ/mol	# Calculated enthalpy of reaction	CdSO4
-#	Enthalpy of formation:	-985.295 kJ/mol
-        -analytic -8.9926e+000 -1.9109e-003 2.7454e+002 3.4949e+000 4.6651e+000
-#       -Range:  0-200
-
-1.0000 SeO4-- + 1.0000 Cd++  =  CdSeO4
-        -llnl_gamma           3.0    
-        log_k           +2.2700
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	CdSeO4
-#	Enthalpy of formation:	-0 kcal/mol
- 
-2.0000 CH3COOH + 1.0000 Ce+++  =  Ce(CH3COO)2+ +2.0000 H+
-        -llnl_gamma           4.0    
-        log_k           -4.8159
-	-delta_H	-22.9702	kJ/mol	# Calculated enthalpy of reaction	Ce(CH3COO)2+
-#	Enthalpy of formation:	-405.09 kcal/mol
-        -analytic -3.4653e+001 2.0716e-004 -6.3400e+002 1.0678e+001 4.8922e+005
-#       -Range:  0-300
-
-3.0000 CH3COOH + 1.0000 Ce+++  =  Ce(CH3COO)3 +3.0000 H+
-        -llnl_gamma           3.0    
-        log_k           -8.151
-	-delta_H	-38.7438	kJ/mol	# Calculated enthalpy of reaction	Ce(CH3COO)3
-#	Enthalpy of formation:	-524.96 kcal/mol
-        -analytic -2.3361e+001 2.3896e-003 -1.8035e+003 5.0888e+000 7.1021e+005
-#       -Range:  0-300
-
-2.0000 HCO3- + 1.0000 Ce+++  =  Ce(CO3)2- +2.0000 H+
-        -llnl_gamma           4.0    
-        log_k           -8.1576
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Ce(CO3)2-
-#	Enthalpy of formation:	-0 kcal/mol
- 
-2.0000 HPO4-- + 1.0000 Ce+++  =  Ce(HPO4)2-
-        -llnl_gamma           4.0    
-        log_k           +8.7000
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Ce(HPO4)2-
-#	Enthalpy of formation:	-0 kcal/mol
- 
-2.0000 H2O + 1.0000 Ce++++  =  Ce(OH)2++ +2.0000 H+
-        -llnl_gamma           4.5    
-        log_k           +2.0098
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Ce(OH)2+2
-#	Enthalpy of formation:	-0 kcal/mol
- 
-2.0000 HPO4-- + 1.0000 Ce+++  =  Ce(PO4)2--- +2.0000 H+
-        -llnl_gamma           4.0    
-        log_k           -6.1437
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Ce(PO4)2-3
-#	Enthalpy of formation:	-0 kcal/mol
- 
-2.0000 H2O + 2.0000 Ce++++  =  Ce2(OH)2+6 +2.0000 H+
-        -llnl_gamma           6.0    
-        log_k           +3.0098
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Ce2(OH)2+6
-#	Enthalpy of formation:	-0 kcal/mol
- 
-5.0000 H2O + 3.0000 Ce+++  =  Ce3(OH)5++++ +5.0000 H+
-        -llnl_gamma           5.5    
-        log_k           -33.4754
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Ce3(OH)5+4
-#	Enthalpy of formation:	-0 kcal/mol
- 
-1.0000 Ce+++ + 1.0000 Br-  =  CeBr++
-        -llnl_gamma           4.5    
-        log_k           +0.3797
-	-delta_H	3.0585	kJ/mol	# Calculated enthalpy of reaction	CeBr+2
-#	Enthalpy of formation:	-195.709 kcal/mol
-        -analytic 7.5790e+001 3.6040e-002 -1.2647e+003 -3.3094e+001 -1.9757e+001
-#       -Range:  0-300
-
-1.0000 Ce+++ + 1.0000 CH3COOH  =  CeCH3COO++ +1.0000 H+
-        -llnl_gamma           4.5    
-        log_k           -2.0304
-	-delta_H	-12.0918	kJ/mol	# Calculated enthalpy of reaction	CeCH3COO+2
-#	Enthalpy of formation:	-286.39 kcal/mol
-        -analytic -1.6080e+001 6.6239e-004 -6.0721e+002 5.0845e+000 2.9512e+005
-#       -Range:  0-300
-
-1.0000 HCO3- + 1.0000 Ce+++  =  CeCO3+ +1.0000 H+
-        -llnl_gamma           4.0    
-        log_k           -2.9284
-	-delta_H	93.345	kJ/mol	# Calculated enthalpy of reaction	CeCO3+
-#	Enthalpy of formation:	-309.988 kcal/mol
-        -analytic 2.3292e+002 5.3153e-002 -7.1180e+003 -9.2061e+001 -1.1114e+002
-#       -Range:  0-300
-
-1.0000 Cl- + 1.0000 Ce+++  =  CeCl++
-        -llnl_gamma           4.5    
-        log_k           +0.3086
-	-delta_H	14.7821	kJ/mol	# Calculated enthalpy of reaction	CeCl+2
-#	Enthalpy of formation:	-203.8 kcal/mol
-        -analytic 8.3534e+001 3.8166e-002 -2.0058e+003 -3.5504e+001 -3.1324e+001
-#       -Range:  0-300
-
-2.0000 Cl- + 1.0000 Ce+++  =  CeCl2+
-        -llnl_gamma           4.0    
-        log_k           +0.0308
-	-delta_H	20.7777	kJ/mol	# Calculated enthalpy of reaction	CeCl2+
-#	Enthalpy of formation:	-242.3 kcal/mol
-        -analytic 2.3011e+002 8.1428e-002 -6.1292e+003 -9.4468e+001 -9.5708e+001
-#       -Range:  0-300
-
-3.0000 Cl- + 1.0000 Ce+++  =  CeCl3
-        -llnl_gamma           3.0    
-        log_k           -0.3936
-	-delta_H	15.4766	kJ/mol	# Calculated enthalpy of reaction	CeCl3
-#	Enthalpy of formation:	-283.5 kcal/mol
-        -analytic 4.4073e+002 1.2994e-001 -1.2308e+004 -1.7722e+002 -1.9218e+002
-#       -Range:  0-300
-
-4.0000 Cl- + 1.0000 Ce+++  =  CeCl4-
-        -llnl_gamma           4.0    
-        log_k           -0.7447
-	-delta_H	-1.95811	kJ/mol	# Calculated enthalpy of reaction	CeCl4-
-#	Enthalpy of formation:	-327.6 kcal/mol
-        -analytic 5.2230e+002 1.3490e-001 -1.4859e+004 -2.0747e+002 -2.3201e+002
-#       -Range:  0-300
-
-1.0000 ClO4- + 1.0000 Ce+++  =  CeClO4++
-        -llnl_gamma           4.5    
-        log_k           +1.9102
-	-delta_H	-49.0197	kJ/mol	# Calculated enthalpy of reaction	CeClO4+2
-#	Enthalpy of formation:	-210.026 kcal/mol
-        -analytic -1.3609e+001 1.8115e-002 3.9869e+003 -1.3033e+000 6.2215e+001
-#       -Range:  0-300
-
-1.0000 F- + 1.0000 Ce+++  =  CeF++
-        -llnl_gamma           4.5    
-        log_k           +4.2221
-	-delta_H	23.2212	kJ/mol	# Calculated enthalpy of reaction	CeF+2
-#	Enthalpy of formation:	-242 kcal/mol
-        -analytic 1.0303e+002 4.1730e-002 -2.8424e+003 -4.1094e+001 -4.4383e+001
-#       -Range:  0-300
-
-2.0000 F- + 1.0000 Ce+++  =  CeF2+
-        -llnl_gamma           4.0    
-        log_k           +7.2714
-	-delta_H	15.0624	kJ/mol	# Calculated enthalpy of reaction	CeF2+
-#	Enthalpy of formation:	-324.1 kcal/mol
-        -analytic 2.5063e+002 8.5224e-002 -6.2219e+003 -1.0017e+002 -9.7160e+001
-#       -Range:  0-300
-
-3.0000 F- + 1.0000 Ce+++  =  CeF3
-        -llnl_gamma           3.0    
-        log_k           +9.5144
-	-delta_H	-6.0668	kJ/mol	# Calculated enthalpy of reaction	CeF3
-#	Enthalpy of formation:	-409.3 kcal/mol
-        -analytic 4.6919e+002 1.3664e-001 -1.1745e+004 -1.8629e+002 -1.8340e+002
-#       -Range:  0-300
-
-4.0000 F- + 1.0000 Ce+++  =  CeF4-
-        -llnl_gamma           4.0    
-        log_k           +11.3909
-	-delta_H	-45.6056	kJ/mol	# Calculated enthalpy of reaction	CeF4-
-#	Enthalpy of formation:	-498.9 kcal/mol
-        -analytic 5.3522e+002 1.3856e-001 -1.2722e+004 -2.1112e+002 -1.9868e+002
-#       -Range:  0-300
-
-1.0000 HPO4-- + 1.0000 H+ + 1.0000 Ce+++  =  CeH2PO4++
-        -llnl_gamma           4.5    
-        log_k           +9.6684
-	-delta_H	-16.2548	kJ/mol	# Calculated enthalpy of reaction	CeH2PO4+2
-#	Enthalpy of formation:	-480.1 kcal/mol
-        -analytic 1.1338e+002 6.3771e-002 5.2908e+001 -4.9649e+001 7.9189e-001
-#       -Range:  0-300
-
-1.0000 HCO3- + 1.0000 Ce+++  =  CeHCO3++
-        -llnl_gamma           4.5    
-        log_k           +1.9190
-	-delta_H	8.77803	kJ/mol	# Calculated enthalpy of reaction	CeHCO3+2
-#	Enthalpy of formation:	-330.2 kcal/mol
-        -analytic 4.4441e+001 3.2077e-002 -3.0714e+002 -2.0622e+001 -4.8060e+000
-#       -Range:  0-300
-
-1.0000 HPO4-- + 1.0000 Ce+++  =  CeHPO4+
-        -llnl_gamma           4.0    
-        log_k           +5.2000
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	CeHPO4+
-#	Enthalpy of formation:	-0 kcal/mol
- 
-1.0000 IO3- + 1.0000 Ce+++  =  CeIO3++
-        -llnl_gamma           4.5    
-        log_k           +1.9000
-	-delta_H	-21.1627	kJ/mol	# Calculated enthalpy of reaction	CeIO3+2
-#	Enthalpy of formation:	-225.358 kcal/mol
-        -analytic 3.3756e+001 2.8528e-002 1.2847e+003 -1.8042e+001 2.0036e+001
-#       -Range:  0-300
-
-1.0000 NO3- + 1.0000 Ce+++  =  CeNO3++
-        -llnl_gamma           4.5    
-        log_k           +1.3143
-	-delta_H	-26.6563	kJ/mol	# Calculated enthalpy of reaction	CeNO3+2
-#	Enthalpy of formation:	-223.2 kcal/mol
-        -analytic 2.2772e+001 2.5931e-002 1.9950e+003 -1.4490e+001 3.1124e+001
-#       -Range:  0-300
-
-1.0000 H2O + 1.0000 Ce+++  =  CeO+ +2.0000 H+
-        -llnl_gamma           4.0    
-        log_k           -16.4103
-	-delta_H	112.202	kJ/mol	# Calculated enthalpy of reaction	CeO+
-#	Enthalpy of formation:	-208.9 kcal/mol
-        -analytic 1.9881e+002 3.1302e-002 -1.4331e+004 -7.1323e+001 -2.2368e+002
-#       -Range:  0-300
-
-2.0000 H2O + 1.0000 Ce+++  =  CeO2- +4.0000 H+
-        -llnl_gamma           4.0    
-        log_k           -38.758
-	-delta_H	308.503	kJ/mol	# Calculated enthalpy of reaction	CeO2-
-#	Enthalpy of formation:	-230.3 kcal/mol
-        -analytic 1.0059e+002 3.4824e-003 -1.5873e+004 -3.3056e+001 -4.7656e+005
-#       -Range:  0-300
-
-2.0000 H2O + 1.0000 Ce+++  =  CeO2H +3.0000 H+
-        -llnl_gamma           3.0    
-        log_k           -26.1503
-	-delta_H	228.17	kJ/mol	# Calculated enthalpy of reaction	CeO2H
-#	Enthalpy of formation:	-249.5 kcal/mol
-        -analytic 3.5650e+002 4.6708e-002 -2.4320e+004 -1.2731e+002 -3.7959e+002
-#       -Range:  0-300
-
-1.0000 H2O + 1.0000 Ce+++  =  CeOH++ +1.0000 H+
-        -llnl_gamma           4.5    
-        log_k           -8.4206
-	-delta_H	73.2911	kJ/mol	# Calculated enthalpy of reaction	CeOH+2
-#	Enthalpy of formation:	-218.2 kcal/mol
-        -analytic 7.5809e+001 1.2863e-002 -6.7244e+003 -2.6473e+001 -1.0495e+002
-#       -Range:  0-300
-
-1.0000 H2O + 1.0000 Ce++++  =  CeOH+++ +1.0000 H+
-        -llnl_gamma           5.0    
-        log_k           +3.2049
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	CeOH+3
-#	Enthalpy of formation:	-0 kcal/mol
- 
-1.0000 HPO4-- + 1.0000 Ce+++  =  CePO4 +1.0000 H+
-        -llnl_gamma           3.0    
-        log_k           -0.9718
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	CePO4
-#	Enthalpy of formation:	-0 kcal/mol
- 
-1.0000 SO4-- + 1.0000 Ce+++  =  CeSO4+
-        -llnl_gamma           4.0    
-        log_k           -3.687
-	-delta_H	19.2464	kJ/mol	# Calculated enthalpy of reaction	CeSO4+
-#	Enthalpy of formation:	-380.2 kcal/mol
-        -analytic 3.0156e+002 8.5149e-002 -1.1025e+004 -1.1866e+002 -1.7213e+002
-#       -Range:  0-300
-
-2.0000 CH3COOH + 1.0000 Co++  =  Co(CH3COO)2 +2.0000 H+
-        -llnl_gamma           3.0    
-        log_k           -7.1468
-	-delta_H	-22.4262	kJ/mol	# Calculated enthalpy of reaction	Co(CH3COO)2
-#	Enthalpy of formation:	-251.46 kcal/mol
-        -analytic -2.0661e+001 2.9014e-003 -2.2146e+003 5.1702e+000 6.4968e+005
-#       -Range:  0-300
-
-3.0000 CH3COOH + 1.0000 Co++  =  Co(CH3COO)3- +3.0000 H+
-        -llnl_gamma           4.0    
-        log_k           -11.281
-	-delta_H	-48.2415	kJ/mol	# Calculated enthalpy of reaction	Co(CH3COO)3-
-#	Enthalpy of formation:	-373.73 kcal/mol
-        -analytic 6.3384e+001 -4.0669e-003 -1.4715e+004 -1.9518e+001 2.1524e+006
-#       -Range:  0-300
-
-2.0000 HS- + 1.0000 Co++  =  Co(HS)2
-        -llnl_gamma           3.0    
-        log_k           +9.0306
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Co(HS)2
-#	Enthalpy of formation:	-0 kcal/mol
- 
-2.0000 H2O + 1.0000 Co++  =  Co(OH)2 +2.0000 H+
-        -llnl_gamma           3.0    
-        log_k           -18.8
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Co(OH)2
-#	Enthalpy of formation:	-0 kcal/mol
- 
-4.0000 H2O + 1.0000 Co++  =  Co(OH)4-- +4.0000 H+
-        -llnl_gamma           4.0    
-        log_k           -45.7803
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Co(OH)4-2
-#	Enthalpy of formation:	-0 kcal/mol
- 
-1.0000 H2O + 2.0000 Co++  =  Co2OH+++ +1.0000 H+
-        -llnl_gamma           5.0    
-        log_k           -11.2
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Co2OH+3
-#	Enthalpy of formation:	-0 kcal/mol
- 
-4.0000 H2O + 4.0000 Co++  =  Co4(OH)4++++ +4.0000 H+
-        -llnl_gamma           5.5    
-        log_k           -30.3803
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Co4(OH)4+4
-#	Enthalpy of formation:	-0 kcal/mol
- 
-2.0000 Br- + 1.0000 Co++  =  CoBr2
-        -llnl_gamma           3.0    
-        log_k           -0.0358
-	-delta_H	-0.56568	kJ/mol	# Calculated enthalpy of reaction	CoBr2
-#	Enthalpy of formation:	-301.73 kJ/mol
-        -analytic 5.8731e+000 8.0908e-004 -1.8986e+002 -2.2295e+000 -3.2261e+000
-#       -Range:  0-200
-
-1.0000 Co++ + 1.0000 CH3COOH  =  CoCH3COO+ +1.0000 H+
-        -llnl_gamma           4.0    
-        log_k           -3.2985
-	-delta_H	-8.70272	kJ/mol	# Calculated enthalpy of reaction	CoCH3COO+
-#	Enthalpy of formation:	-132.08 kcal/mol
-        -analytic -5.4858e+000 1.9147e-003 -1.1292e+003 9.0555e-001 2.8223e+005
-#       -Range:  0-300
-
-1.0000 Co++ + 1.0000 Cl-  =  CoCl+
-        -llnl_gamma           4.0    
-        log_k           +0.1547
-	-delta_H	1.71962	kJ/mol	# Calculated enthalpy of reaction	CoCl+
-#	Enthalpy of formation:	-53.422 kcal/mol
-        -analytic 1.5234e+002 5.6958e-002 -3.3258e+003 -6.3849e+001 -5.1942e+001
-#       -Range:  0-300
-
-1.0000 HS- + 1.0000 Co++  =  CoHS+
-        -llnl_gamma           4.0    
-        log_k           +5.9813
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	CoHS+
-#	Enthalpy of formation:	-0 kcal/mol
- 
-2.0000 I- + 1.0000 Co++  =  CoI2
-        -llnl_gamma           3.0    
-        log_k           -0.0944
-	-delta_H	3.1774	kJ/mol	# Calculated enthalpy of reaction	CoI2
-#	Enthalpy of formation:	-168.785 kJ/mol
-        -analytic 3.6029e+001 1.0128e-002 -1.1219e+003 -1.4301e+001 -1.9064e+001
-#       -Range:  0-200
-
-1.0000 NO3- + 1.0000 Co++  =  CoNO3+
-        -llnl_gamma           4.0    
-        log_k           +0.2000
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	CoNO3+
-#	Enthalpy of formation:	-0 kcal/mol
- 
-1.0000 Co++ + S2O3-- = CoS2O3
-        -llnl_gamma           3.0    
-        log_k            0.8063
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	CoS2O3
-#	Enthalpy of formation:	-0 kcal/mol
- 
-1.0000 SO4-- + 1.0000 Co++  =  CoSO4
-        -llnl_gamma           3.0    
-        log_k           +0.0436
-	-delta_H	0.3842	kJ/mol	# Calculated enthalpy of reaction	CoSO4
-#	Enthalpy of formation:	-967.375 kJ/mol
-        -analytic 2.4606e+000 1.0086e-003 -6.1450e+001 -1.0148e+000 -1.0444e+000
-#       -Range:  0-200
-
-1.0000 SeO4-- + 1.0000 Co++  =  CoSeO4
-        -llnl_gamma           3.0    
-        log_k           +2.7000
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	CoSeO4
-#	Enthalpy of formation:	-0 kcal/mol
- 
-2.0000 H2O + 1.0000 Cr+++  =  Cr(OH)2+ +2.0000 H+
-        -llnl_gamma           4.0    
-        log_k           -9.7
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Cr(OH)2+
-#	Enthalpy of formation:	-0 kcal/mol
- 
-3.0000 H2O + 1.0000 Cr+++  =  Cr(OH)3 +3.0000 H+
-        -llnl_gamma           3.0    
-        log_k           -18
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Cr(OH)3
-#	Enthalpy of formation:	-0 kcal/mol
- 
-4.0000 H2O + 1.0000 Cr+++  =  Cr(OH)4- +4.0000 H+
-        -llnl_gamma           4.0    
-        log_k           -27.4
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Cr(OH)4-
-#	Enthalpy of formation:	-0 kcal/mol
- 
-2.0000 H2O + 2.0000 Cr+++  =  Cr2(OH)2++++ +2.0000 H+
-        -llnl_gamma           5.5    
-        log_k           -5.06
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Cr2(OH)2+4
-#	Enthalpy of formation:	-0 kcal/mol
- 
-2.0000 H+ + 2.0000 CrO4--  =  Cr2O7-- +1.0000 H2O
-        -llnl_gamma           4.0    
-        log_k           +14.5192
-	-delta_H	-13.8783	kJ/mol	# Calculated enthalpy of reaction	Cr2O7-2
-#	Enthalpy of formation:	-356.2 kcal/mol
-        -analytic 1.3749e+002 6.5773e-002 -7.9472e+002 -5.6525e+001 -1.2441e+001
-#       -Range:  0-300
-
-4.0000 H2O + 3.0000 Cr+++  =  Cr3(OH)4+5 +4.0000 H+
-        -llnl_gamma           6.0    
-        log_k           -8.15
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Cr3(OH)4+5
-#	Enthalpy of formation:	-0 kcal/mol
- 
-1.0000 Cr+++ + 1.0000 Br-  =  CrBr++
-        -llnl_gamma           4.5    
-        log_k           -2.7813
-	-delta_H	33.564	kJ/mol	# Calculated enthalpy of reaction	CrBr+2
-#	Enthalpy of formation:	-78.018 kcal/mol
-        -analytic 9.4384e+001 3.4704e-002 -3.6750e+003 -3.8461e+001 -5.7373e+001
-#       -Range:  0-300
-
-1.0000 Cr+++ + 1.0000 Cl-  =  CrCl++
-        -llnl_gamma           4.5    
-        log_k           -0.149
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	CrCl+2
-#	Enthalpy of formation:	-0 kcal/mol
- 
-2.0000 Cl- + 1.0000 Cr+++  =  CrCl2+
-        -llnl_gamma           4.0    
-        log_k           +0.1596
-	-delta_H	41.2919	kJ/mol	# Calculated enthalpy of reaction	CrCl2+
-#	Enthalpy of formation:	-126.997 kcal/mol
-        -analytic 2.0114e+002 7.3878e-002 -6.2218e+003 -8.1677e+001 -9.7144e+001
-#       -Range:  0-300
-
-1.0000 Cl- + 2.000 H+ + 1.0000 CrO4-- = CrO3Cl- + 1.0000 H2O
-        -llnl_gamma           4.0    
-        log_k           7.5270 
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	CrO3Cl-
-#	Enthalpy of formation:	-0 kcal/mol
-        -analytic 2.7423e+002    1.0013e-001   -6.0072e+003   -1.1168e+002   -9.3817e+001
-#       -Range:  0-300
-
-1.0000 H2O + 1.0000 Cr+++  =  CrOH++ +1.0000 H+
-        -llnl_gamma           4.5    
-        log_k           -4
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	CrOH+2
-#	Enthalpy of formation:	-0 kcal/mol
- 
-2.0000 CH3COOH + 1.0000 Cs+  =  Cs(CH3COO)2- +2.0000 H+
-        -llnl_gamma           4.0    
-        log_k           -9.771
-	-delta_H	1.2552	kJ/mol	# Calculated enthalpy of reaction	Cs(CH3COO)2-
-#	Enthalpy of formation:	-293.57 kcal/mol
-        -analytic -1.6956e+002 -4.0378e-002 4.5773e+003 6.3241e+001 7.1475e+001
-#       -Range:  0-300
-
-1.0000 Cs+ + 1.0000 Br-  =  CsBr
-        -llnl_gamma           3.0    
-        log_k           -0.2712
-	-delta_H	10.9621	kJ/mol	# Calculated enthalpy of reaction	CsBr
-#	Enthalpy of formation:	-88.09 kcal/mol
-        -analytic 1.2064e+002 3.2000e-002 -3.8770e+003 -4.7458e+001 -6.0533e+001
-#       -Range:  0-300
-
-1.0000 Cs+ + 1.0000 CH3COOH  =  CsCH3COO +1.0000 H+
-        -llnl_gamma           3.0    
-        log_k           -4.7352
-	-delta_H	6.0668	kJ/mol	# Calculated enthalpy of reaction	CsCH3COO
-#	Enthalpy of formation:	-176.32 kcal/mol
-        -analytic 2.4280e+001 -2.8642e-003 -3.1339e+003 -8.1616e+000 2.2684e+005
-#       -Range:  0-300
-
-1.0000 Cs+ + 1.0000 Cl-  =  CsCl
-        -llnl_gamma           3.0    
-        log_k           -0.1385
-	-delta_H	2.73215	kJ/mol	# Calculated enthalpy of reaction	CsCl
-#	Enthalpy of formation:	-100.95 kcal/mol
-        -analytic 1.2472e+002 3.3730e-002 -3.9130e+003 -4.9212e+001 -6.1096e+001
-#       -Range:  0-300
-
-1.0000 I- + 1.0000 Cs+  =  CsI
-        -llnl_gamma           3.0    
-        log_k           +0.2639
-	-delta_H	-6.56888	kJ/mol	# Calculated enthalpy of reaction	CsI
-#	Enthalpy of formation:	-76.84 kcal/mol
-        -analytic 1.1555e+002 3.1419e-002 -3.3496e+003 -4.5828e+001 -5.2302e+001
-#       -Range:  0-300
-
-2.0000 CH3COOH + 1.0000 Cu++  =  Cu(CH3COO)2 +2.0000 H+
-        -llnl_gamma           3.0    
-        log_k           -5.8824
-	-delta_H	-25.899	kJ/mol	# Calculated enthalpy of reaction	Cu(CH3COO)2
-#	Enthalpy of formation:	-222.69 kcal/mol
-        -analytic -2.6689e+001 1.8048e-003 -1.8244e+003 7.7008e+000 6.5408e+005
-#       -Range:  0-300
-
-2.0000 CH3COOH + 1.0000 Cu+  =  Cu(CH3COO)2- +2.0000 H+
-        -llnl_gamma           4.0    
-        log_k           -9.2139
-	-delta_H	-19.5476	kJ/mol	# Calculated enthalpy of reaction	Cu(CH3COO)2-
-#	Enthalpy of formation:	-219.74 kcal/mol
-        -analytic -3.2712e+002 -5.9087e-002 1.1386e+004 1.2017e+002 1.7777e+002
-#       -Range:  0-300
-
-3.0000 CH3COOH + 1.0000 Cu++  =  Cu(CH3COO)3- +3.0000 H+
-        -llnl_gamma           4.0    
-        log_k           -9.3788
-	-delta_H	-53.2205	kJ/mol	# Calculated enthalpy of reaction	Cu(CH3COO)3-
-#	Enthalpy of formation:	-345.32 kcal/mol
-        -analytic 3.9475e+001 -6.2867e-003 -1.3233e+004 -1.0643e+001 2.1121e+006
-#       -Range:  0-300
-
-2.0000 HCO3- + 1.0000 Cu++  =  Cu(CO3)2-- +2.0000 H+
-        -llnl_gamma           4.0    
-        log_k           -10.4757
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Cu(CO3)2-2
-#	Enthalpy of formation:	-0 kcal/mol
- 
-2.0000 NH3 + 1.0000 Cu++  =  Cu(NH3)2++
-        -llnl_gamma           4.5    
-        log_k           +7.4512
-	-delta_H	-45.1269	kJ/mol	# Calculated enthalpy of reaction	Cu(NH3)2+2
-#	Enthalpy of formation:	-142.112 kJ/mol
-        -analytic 1.1526e+002 4.8192e-003 -2.5139e+003 -4.0733e+001 -3.9261e+001
-#       -Range:  0-300
-
-3.0000 NH3 + 1.0000 Cu++  =  Cu(NH3)3++
-        -llnl_gamma           4.5    
-        log_k           +10.2719
-	-delta_H	-67.2779	kJ/mol	# Calculated enthalpy of reaction	Cu(NH3)3+2
-#	Enthalpy of formation:	-245.6 kJ/mol
-        -analytic 1.3945e+002 -3.8236e-004 -2.8137e+003 -4.8336e+001 -4.3946e+001
-#       -Range:  0-300
-
-2.0000 NO2- + 1.0000 Cu++  =  Cu(NO2)2
-        -llnl_gamma           3.0    
-        log_k           +3.0300
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Cu(NO2)2
-#	Enthalpy of formation:	-0 kcal/mol
- 
-1.0000 Cu+ + 1.0000 CH3COOH  =  CuCH3COO +1.0000 H+
-        -llnl_gamma           3.0    
-        log_k           -4.4274
-	-delta_H	-4.19237	kJ/mol	# Calculated enthalpy of reaction	CuCH3COO
-#	Enthalpy of formation:	-99.97 kcal/mol
-        -analytic 6.3784e+000 -4.5464e-004 -1.9995e+003 -2.8359e+000 2.7224e+005
-#       -Range:  0-300
-
-1.0000 Cu++ + 1.0000 CH3COOH  =  CuCH3COO+ +1.0000 H+
-        -llnl_gamma           4.0    
-        log_k           -2.5252
-	-delta_H	-11.3805	kJ/mol	# Calculated enthalpy of reaction	CuCH3COO+
-#	Enthalpy of formation:	-103.12 kcal/mol
-        -analytic -1.4930e+001 5.1278e-004 -3.4874e+002 4.3605e+000 2.3504e+005
-#       -Range:  0-300
-
-2.0000 H2O + 1.0000 HCO3- + 1.0000 Cu++  =  CuCO3(OH)2-- +3.0000 H+
-        -llnl_gamma           4.0    
-        log_k           -23.444
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	CuCO3(OH)2-2
-#	Enthalpy of formation:	-0 kcal/mol
- 
-1.0000 HCO3- + 1.0000 Cu++  =  CuCO3 +1.0000 H+
-        -llnl_gamma           3.0    
-        log_k           -3.3735
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	CuCO3
-#	Enthalpy of formation:	-0 kcal/mol
- 
-1.0000 Cu++ + 1.0000 Cl-  =  CuCl+
-        -llnl_gamma           4.0    
-        log_k           +0.4370
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	CuCl+
-#	Enthalpy of formation:	-0 kcal/mol
- 
-2.0000 Cl- + 1.0000 Cu++  =  CuCl2
-        -llnl_gamma           3.0    
-        log_k           +0.1585
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	CuCl2
-#	Enthalpy of formation:	-0 kcal/mol
- 
-2.0000 Cl- + 1.0000 Cu+  =  CuCl2-
-        -llnl_gamma           4.0    
-        log_k           +4.8212
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	CuCl2-
-#	Enthalpy of formation:	-0 kcal/mol
- 
-3.0000 Cl- + 1.0000 Cu+  =  CuCl3--
-        -llnl_gamma           4.0    
-        log_k           +5.6289
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	CuCl3-2
-#	Enthalpy of formation:	-0 kcal/mol
- 
-4.0000 Cl- + 1.0000 Cu++  =  CuCl4--
-        -llnl_gamma           4.0    
-        log_k           -4.5681
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	CuCl4-2
-#	Enthalpy of formation:	-0 kcal/mol
- 
-1.0000 F- + 1.0000 Cu++  =  CuF+
-        -llnl_gamma           4.0    
-        log_k           +1.2000
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	CuF+
-#	Enthalpy of formation:	-0 kcal/mol
- 
-1.0000 HPO4-- + 1.0000 H+ + 1.0000 Cu++  =  CuH2PO4+
-        -llnl_gamma           4.0    
-        log_k           +8.9654
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	CuH2PO4+
-#	Enthalpy of formation:	-0 kcal/mol
- 
-1.0000 HPO4-- + 1.0000 Cu++  =  CuHPO4
-        -llnl_gamma           3.0    
-        log_k           +4.0600
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	CuHPO4
-#	Enthalpy of formation:	-0 kcal/mol
- 
-1.0000 NH3 + 1.0000 Cu++  =  CuNH3++
-        -llnl_gamma           4.5    
-        log_k           +4.0400
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	CuNH3+2
-#	Enthalpy of formation:	-0 kcal/mol
- 
-1.0000 NO2- + 1.0000 Cu++  =  CuNO2+
-        -llnl_gamma           4.0    
-        log_k           +2.0200
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	CuNO2+
-#	Enthalpy of formation:	-0 kcal/mol
- 
-2.0000 H2O + 1.0000 Cu++  =  CuO2-- +4.0000 H+
-        -llnl_gamma           4.0    
-        log_k           -39.4497
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	CuO2-2
-#	Enthalpy of formation:	-0 kcal/mol
- 
-1.0000 H2O + 1.0000 Cu++  =  CuOH+ +1.0000 H+
-        -llnl_gamma           4.0    
-        log_k           -7.2875
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	CuOH+
-#	Enthalpy of formation:	-0 kcal/mol
- 
-1.0000 HPO4-- + 1.0000 Cu++  =  CuPO4- +1.0000 H+
-        -llnl_gamma           4.0    
-        log_k           -2.4718
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	CuPO4-
-#	Enthalpy of formation:	-0 kcal/mol
- 
-1.0000 SO4-- + 1.0000 Cu++  =  CuSO4
-        -llnl_gamma           0.0    
-        log_k           +2.3600
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	CuSO4
-#	Enthalpy of formation:	-0 kcal/mol
- 
-2.0000 CH3COOH + 1.0000 Dy+++  =  Dy(CH3COO)2+ +2.0000 H+
-        -llnl_gamma           4.0    
-        log_k           -4.9625
-	-delta_H	-29.3298	kJ/mol	# Calculated enthalpy of reaction	Dy(CH3COO)2+
-#	Enthalpy of formation:	-405.71 kcal/mol
-        -analytic -2.7249e+001 2.7507e-003 -1.7500e+003 7.9356e+000 6.8668e+005
-#       -Range:  0-300
-
-3.0000 CH3COOH + 1.0000 Dy+++  =  Dy(CH3COO)3 +3.0000 H+
-        -llnl_gamma           3.0    
-        log_k           -8.3489
-	-delta_H	-49.4549	kJ/mol	# Calculated enthalpy of reaction	Dy(CH3COO)3
-#	Enthalpy of formation:	-526.62 kcal/mol
-        -analytic -2.4199e+001 6.2065e-003 -2.8937e+003 5.0176e+000 1.0069e+006
-#       -Range:  0-300
-
-2.0000 HCO3- + 1.0000 Dy+++  =  Dy(CO3)2- +2.0000 H+
-        -llnl_gamma           4.0    
-        log_k           -7.4576
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Dy(CO3)2-
-#	Enthalpy of formation:	-0 kcal/mol
- 
-2.0000 HPO4-- + 1.0000 Dy+++  =  Dy(HPO4)2-
-        -llnl_gamma           4.0    
-        log_k           +9.8000
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Dy(HPO4)2-
-#	Enthalpy of formation:	-0 kcal/mol
- 
-# Redundant with DyO2-
-#4.0000 H2O + 1.0000 Dy+++  =  Dy(OH)4- +4.0000 H+
-#        -llnl_gamma           4.0    
-#        log_k           -33.4803
-#	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Dy(OH)4-
-#	Enthalpy of formation:	-0 kcal/mol
- 
-2.0000 HPO4-- + 1.0000 Dy+++  =  Dy(PO4)2--- +2.0000 H+
-        -llnl_gamma           4.0    
-        log_k           -3.4437
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Dy(PO4)2-3
-#	Enthalpy of formation:	-0 kcal/mol
- 
-2.0000 SO4-- + 1.0000 Dy+++  =  Dy(SO4)2-
-        -llnl_gamma           4.0    
-        log_k           +5.0000
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Dy(SO4)2-
-#	Enthalpy of formation:	-0 kcal/mol
- 
-1.0000 Dy+++ + 1.0000 CH3COOH  =  DyCH3COO++ +1.0000 H+
-        -llnl_gamma           4.5    
-        log_k           -2.1037
-	-delta_H	-14.8532	kJ/mol	# Calculated enthalpy of reaction	DyCH3COO+2
-#	Enthalpy of formation:	-286.15 kcal/mol
-        -analytic -1.3635e+001 1.7329e-003 -9.4636e+002 4.0900e+000 3.6282e+005
-#       -Range:  0-300
-
-1.0000 HCO3- + 1.0000 Dy+++  =  DyCO3+ +1.0000 H+
-        -llnl_gamma           4.0    
-        log_k           -2.3324
-	-delta_H	89.1108	kJ/mol	# Calculated enthalpy of reaction	DyCO3+
-#	Enthalpy of formation:	-310.1 kcal/mol
-        -analytic 2.3742e+002 5.4342e-002 -6.9953e+003 -9.3949e+001 -1.0922e+002
-#       -Range:  0-300
-
-1.0000 Dy+++ + 1.0000 Cl-  =  DyCl++
-        -llnl_gamma           4.5    
-        log_k           +0.2353
-	-delta_H	13.5269	kJ/mol	# Calculated enthalpy of reaction	DyCl+2
-#	Enthalpy of formation:	-203.2 kcal/mol
-        -analytic 6.9134e+001 3.7129e-002 -1.3839e+003 -3.0432e+001 -2.1615e+001
-#       -Range:  0-300
-
-2.0000 Cl- + 1.0000 Dy+++  =  DyCl2+
-        -llnl_gamma           4.0    
-        log_k           -0.0425
-	-delta_H	17.4305	kJ/mol	# Calculated enthalpy of reaction	DyCl2+
-#	Enthalpy of formation:	-242.2 kcal/mol
-        -analytic 1.8868e+002 7.7901e-002 -4.3528e+003 -7.9735e+001 -6.7978e+001
-#       -Range:  0-300
-
-3.0000 Cl- + 1.0000 Dy+++  =  DyCl3
-        -llnl_gamma           3.0    
-        log_k           -0.4669
-	-delta_H	8.78222	kJ/mol	# Calculated enthalpy of reaction	DyCl3
-#	Enthalpy of formation:	-284.2 kcal/mol
-        -analytic 3.6761e+002 1.2471e-001 -9.0651e+003 -1.5147e+002 -1.4156e+002
-#       -Range:  0-300
-
-4.0000 Cl- + 1.0000 Dy+++  =  DyCl4-
-        -llnl_gamma           4.0    
-        log_k           -0.8913
-	-delta_H	-14.0917	kJ/mol	# Calculated enthalpy of reaction	DyCl4-
-#	Enthalpy of formation:	-329.6 kcal/mol
-        -analytic 3.9134e+002 1.2288e-001 -9.2351e+003 -1.6078e+002 -1.4422e+002
-#       -Range:  0-300
-
-1.0000 F- + 1.0000 Dy+++  =  DyF++
-        -llnl_gamma           4.5    
-        log_k           +4.6619
-	-delta_H	23.2212	kJ/mol	# Calculated enthalpy of reaction	DyF+2
-#	Enthalpy of formation:	-241.1 kcal/mol
-        -analytic 9.1120e+001 4.1193e-002 -2.3302e+003 -3.6734e+001 -3.6388e+001
-#       -Range:  0-300
-
-2.0000 F- + 1.0000 Dy+++  =  DyF2+
-        -llnl_gamma           4.0    
-        log_k           +8.1510
-	-delta_H	12.552	kJ/mol	# Calculated enthalpy of reaction	DyF2+
-#	Enthalpy of formation:	-323.8 kcal/mol
-        -analytic 2.1325e+002 8.2483e-002 -4.5864e+003 -8.6587e+001 -7.1629e+001
-#       -Range:  0-300
-
-3.0000 F- + 1.0000 Dy+++  =  DyF3
-        -llnl_gamma           3.0    
-        log_k           +10.7605
-	-delta_H	-11.9244	kJ/mol	# Calculated enthalpy of reaction	DyF3
-#	Enthalpy of formation:	-409.8 kcal/mol
-        -analytic 3.9766e+002 1.3143e-001 -8.5607e+003 -1.6056e+002 -1.3370e+002
-#       -Range:  0-300
-
-4.0000 F- + 1.0000 Dy+++  =  DyF4-
-        -llnl_gamma           4.0    
-        log_k           +12.8569
-	-delta_H	-57.3208	kJ/mol	# Calculated enthalpy of reaction	DyF4-
-#	Enthalpy of formation:	-500.8 kcal/mol
-        -analytic 4.1672e+002 1.2922e-001 -7.4445e+003 -1.6867e+002 -1.1629e+002
-#       -Range:  0-300
-
-1.0000 HPO4-- + 1.0000 H+ + 1.0000 Dy+++  =  DyH2PO4++
-        -llnl_gamma           4.5    
-        log_k           +9.3751
-	-delta_H	-18.3468	kJ/mol	# Calculated enthalpy of reaction	DyH2PO4+2
-#	Enthalpy of formation:	-479.7 kcal/mol
-        -analytic 9.8183e+001 6.2578e-002 7.1784e+002 -4.4383e+001 1.1172e+001
-#       -Range:  0-300
-
-1.0000 HCO3- + 1.0000 Dy+++  =  DyHCO3++
-        -llnl_gamma           4.5    
-        log_k           +1.6991
-	-delta_H	7.10443	kJ/mol	# Calculated enthalpy of reaction	DyHCO3+2
-#	Enthalpy of formation:	-329.7 kcal/mol
-        -analytic 2.8465e+001 3.0703e-002 3.9229e+002 -1.5036e+001 6.1127e+000
-#       -Range:  0-300
-
-1.0000 HPO4-- + 1.0000 Dy+++  =  DyHPO4+
-        -llnl_gamma           4.0    
-        log_k           +5.8000
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	DyHPO4+
-#	Enthalpy of formation:	-0 kcal/mol
- 
-1.0000 NO3- + 1.0000 Dy+++  =  DyNO3++
-        -llnl_gamma           4.5    
-        log_k           +0.1415
-	-delta_H	-30.4219	kJ/mol	# Calculated enthalpy of reaction	DyNO3+2
-#	Enthalpy of formation:	-223.2 kcal/mol
-        -analytic 6.4353e+000 2.4556e-002 2.5866e+003 -8.9975e+000 4.0359e+001
-#       -Range:  0-300
-
-1.0000 H2O + 1.0000 Dy+++  =  DyO+ +2.0000 H+
-        -llnl_gamma           4.0    
-        log_k           -16.1171
-	-delta_H	108.018	kJ/mol	# Calculated enthalpy of reaction	DyO+
-#	Enthalpy of formation:	-209 kcal/mol
-        -analytic 1.9069e+002 3.0358e-002 -1.3796e+004 -6.8532e+001 -2.1532e+002
-#       -Range:  0-300
-
-2.0000 H2O + 1.0000 Dy+++  =  DyO2- +4.0000 H+
-        -llnl_gamma           4.0    
-        log_k           -33.4804
-	-delta_H	273.776	kJ/mol	# Calculated enthalpy of reaction	DyO2-
-#	Enthalpy of formation:	-237.7 kcal/mol
-        -analytic 7.7395e+001 4.4204e-004 -1.3570e+004 -2.4546e+001 -4.2320e+005
-#       -Range:  0-300
-
-2.0000 H2O + 1.0000 Dy+++  =  DyO2H +3.0000 H+
-        -llnl_gamma           3.0    
-        log_k           -24.8309
-	-delta_H	217.71	kJ/mol	# Calculated enthalpy of reaction	DyO2H
-#	Enthalpy of formation:	-251.1 kcal/mol
-        -analytic 3.3576e+002 4.6004e-002 -2.2868e+004 -1.2027e+002 -3.5693e+002
-#       -Range:  0-300
-
-1.0000 H2O + 1.0000 Dy+++  =  DyOH++ +1.0000 H+
-        -llnl_gamma           4.5    
-        log_k           -7.8342
-	-delta_H	76.6383	kJ/mol	# Calculated enthalpy of reaction	DyOH+2
-#	Enthalpy of formation:	-216.5 kcal/mol
-        -analytic 7.0856e+001 1.2473e-002 -6.2419e+003 -2.4841e+001 -9.7420e+001
-#       -Range:  0-300
-
-1.0000 HPO4-- + 1.0000 Dy+++  =  DyPO4 +1.0000 H+
-        -llnl_gamma           3.0    
-        log_k           +0.1782
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	DyPO4
-#	Enthalpy of formation:	-0 kcal/mol
- 
-1.0000 SO4-- + 1.0000 Dy+++  =  DySO4+
-        -llnl_gamma           4.0    
-        log_k           +3.6430
-	-delta_H	20.5016	kJ/mol	# Calculated enthalpy of reaction	DySO4+
-#	Enthalpy of formation:	-379 kcal/mol
-        -analytic 3.0672e+002 8.6459e-002 -9.0386e+003 -1.2063e+002 -1.4113e+002
-#       -Range:  0-300
-
-2.0000 CH3COOH + 1.0000 Er+++  =  Er(CH3COO)2+ +2.0000 H+
-        -llnl_gamma           4.0    
-        log_k           -4.9844
-	-delta_H	-32.8026	kJ/mol	# Calculated enthalpy of reaction	Er(CH3COO)2+
-#	Enthalpy of formation:	-408.54 kcal/mol
-        -analytic -3.1458e+001 1.4715e-003 -1.0556e+003 9.1586e+000 6.1669e+005
-#       -Range:  0-300
-
-3.0000 CH3COOH + 1.0000 Er+++  =  Er(CH3COO)3 +3.0000 H+
-        -llnl_gamma           3.0    
-        log_k           -8.3783
-	-delta_H	-55.187	kJ/mol	# Calculated enthalpy of reaction	Er(CH3COO)3
-#	Enthalpy of formation:	-529.99 kcal/mol
-        -analytic -2.1575e+001 5.9740e-003 -2.0489e+003 3.3624e+000 8.8933e+005
-#       -Range:  0-300
-
-2.0000 HCO3- + 1.0000 Er+++  =  Er(CO3)2- +2.0000 H+
-        -llnl_gamma           4.0    
-        log_k           -7.2576
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Er(CO3)2-
-#	Enthalpy of formation:	-0 kcal/mol
- 
-2.0000 HPO4-- + 1.0000 Er+++  =  Er(HPO4)2-
-        -llnl_gamma           4.0    
-        log_k           +10.0000
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Er(HPO4)2-
-#	Enthalpy of formation:	-0 kcal/mol
- 
-# Redundant with ErO2-
-#4.0000 H2O + 1.0000 Er+++  =  Er(OH)4- +4.0000 H+
-#        -llnl_gamma           4.0    
-#        log_k           -32.5803
-#	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Er(OH)4-
-#	Enthalpy of formation:	-0 kcal/mol
- 
-2.0000 HPO4-- + 1.0000 Er+++  =  Er(PO4)2--- +2.0000 H+
-        -llnl_gamma           4.0    
-        log_k           -3.2437
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Er(PO4)2-3
-#	Enthalpy of formation:	-0 kcal/mol
- 
-2.0000 SO4-- + 1.0000 Er+++  =  Er(SO4)2-
-        -llnl_gamma           4.0    
-        log_k           +5.0000
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Er(SO4)2-
-#	Enthalpy of formation:	-0 kcal/mol
- 
-1.0000 Er+++ + 1.0000 CH3COOH  =  ErCH3COO++ +1.0000 H+
-        -llnl_gamma           4.5    
-        log_k           -2.1184
-	-delta_H	-16.4013	kJ/mol	# Calculated enthalpy of reaction	ErCH3COO+2
-#	Enthalpy of formation:	-288.52 kcal/mol
-        -analytic -1.2519e+001 1.5558e-003 -8.5344e+002 3.5918e+000 3.4888e+005
-#       -Range:  0-300
-
-1.0000 HCO3- + 1.0000 Er+++  =  ErCO3+ +1.0000 H+
-        -llnl_gamma           4.0    
-        log_k           -2.1858
-	-delta_H	87.0188	kJ/mol	# Calculated enthalpy of reaction	ErCO3+
-#	Enthalpy of formation:	-312.6 kcal/mol
-        -analytic 2.3838e+002 5.4549e-002 -6.9433e+003 -9.4373e+001 -1.0841e+002
-#       -Range:  0-300
-
-1.0000 Er+++ + 1.0000 Cl-  =  ErCl++
-        -llnl_gamma           4.5    
-        log_k           +0.3086
-	-delta_H	12.6901	kJ/mol	# Calculated enthalpy of reaction	ErCl+2
-#	Enthalpy of formation:	-205.4 kcal/mol
-        -analytic 7.4113e+001 3.7462e-002 -1.5300e+003 -3.2257e+001 -2.3896e+001
-#       -Range:  0-300
-
-2.0000 Cl- + 1.0000 Er+++  =  ErCl2+
-        -llnl_gamma           4.0    
-        log_k           -0.0425
-	-delta_H	15.3385	kJ/mol	# Calculated enthalpy of reaction	ErCl2+
-#	Enthalpy of formation:	-244.7 kcal/mol
-        -analytic 2.0259e+002 7.8907e-002 -4.8271e+003 -8.4835e+001 -7.5382e+001
-#       -Range:  0-300
-
-3.0000 Cl- + 1.0000 Er+++  =  ErCl3
-        -llnl_gamma           3.0    
-        log_k           -0.4669
-	-delta_H	5.01662	kJ/mol	# Calculated enthalpy of reaction	ErCl3
-#	Enthalpy of formation:	-287.1 kcal/mol
-        -analytic 3.9721e+002 1.2757e-001 -1.0045e+004 -1.6244e+002 -1.5686e+002
-#       -Range:  0-300
-
-4.0000 Cl- + 1.0000 Er+++  =  ErCl4-
-        -llnl_gamma           4.0    
-        log_k           -0.8913
-	-delta_H	-20.7861	kJ/mol	# Calculated enthalpy of reaction	ErCl4-
-#	Enthalpy of formation:	-333.2 kcal/mol
-        -analytic 4.3471e+002 1.2627e-001 -1.0669e+004 -1.7677e+002 -1.6660e+002
-#       -Range:  0-300
-
-1.0000 F- + 1.0000 Er+++  =  ErF++
-        -llnl_gamma           4.5    
-        log_k           +4.7352
-	-delta_H	24.058	kJ/mol	# Calculated enthalpy of reaction	ErF+2
-#	Enthalpy of formation:	-242.9 kcal/mol
-        -analytic 9.7079e+001 4.1707e-002 -2.6028e+003 -3.8805e+001 -4.0643e+001
-#       -Range:  0-300
-
-2.0000 F- + 1.0000 Er+++  =  ErF2+
-        -llnl_gamma           4.0    
-        log_k           +8.2976
-	-delta_H	12.9704	kJ/mol	# Calculated enthalpy of reaction	ErF2+
-#	Enthalpy of formation:	-325.7 kcal/mol
-        -analytic 2.2892e+002 8.3842e-002 -5.2174e+003 -9.2172e+001 -8.1481e+001
-#       -Range:  0-300
-
-3.0000 F- + 1.0000 Er+++  =  ErF3
-        -llnl_gamma           3.0    
-        log_k           +10.9071
-	-delta_H	-12.3428	kJ/mol	# Calculated enthalpy of reaction	ErF3
-#	Enthalpy of formation:	-411.9 kcal/mol
-        -analytic 4.2782e+002 1.3425e-001 -9.7064e+003 -1.7148e+002 -1.5158e+002
-#       -Range:  0-300
-
-4.0000 F- + 1.0000 Er+++  =  ErF4-
-        -llnl_gamma           4.0    
-        log_k           +13.0768
-	-delta_H	-60.2496	kJ/mol	# Calculated enthalpy of reaction	ErF4-
-#	Enthalpy of formation:	-503.5 kcal/mol
-        -analytic 4.6524e+002 1.3372e-001 -9.1895e+003 -1.8636e+002 -1.4353e+002
-#       -Range:  0-300
-
-1.0000 HPO4-- + 1.0000 H+ + 1.0000 Er+++  =  ErH2PO4++
-        -llnl_gamma           4.5    
-        log_k           +9.4484
-	-delta_H	-20.4388	kJ/mol	# Calculated enthalpy of reaction	ErH2PO4+2
-#	Enthalpy of formation:	-482.2 kcal/mol
-        -analytic 1.0254e+002 6.2786e-002 6.3590e+002 -4.6029e+001 9.8920e+000
-#       -Range:  0-300
-
-1.0000 HCO3- + 1.0000 Er+++  =  ErHCO3++
-        -llnl_gamma           4.5    
-        log_k           +1.7724
-	-delta_H	5.01243	kJ/mol	# Calculated enthalpy of reaction	ErHCO3+2
-#	Enthalpy of formation:	-332.2 kcal/mol
-        -analytic 3.2450e+001 3.0822e-002 3.1601e+002 -1.6528e+001 4.9212e+000
-#       -Range:  0-300
-
-1.0000 HPO4-- + 1.0000 Er+++  =  ErHPO4+
-        -llnl_gamma           4.0    
-        log_k           +5.9000
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	ErHPO4+
-#	Enthalpy of formation:	-0 kcal/mol
- 
-1.0000 NO3- + 1.0000 Er+++  =  ErNO3++
-        -llnl_gamma           4.5    
-        log_k           +0.1415
-	-delta_H	-33.7691	kJ/mol	# Calculated enthalpy of reaction	ErNO3+2
-#	Enthalpy of formation:	-226 kcal/mol
-        -analytic 1.0381e+001 2.4710e-002 2.5752e+003 -1.0596e+001 4.0181e+001
-#       -Range:  0-300
-
-1.0000 H2O + 1.0000 Er+++  =  ErO+ +2.0000 H+
-        -llnl_gamma           4.0    
-        log_k           -15.9705
-	-delta_H	105.508	kJ/mol	# Calculated enthalpy of reaction	ErO+
-#	Enthalpy of formation:	-211.6 kcal/mol
-        -analytic 1.7556e+002 2.8655e-002 -1.3134e+004 -6.3050e+001 -2.0499e+002
-#       -Range:  0-300
-
-2.0000 H2O + 1.0000 Er+++  =  ErO2- +4.0000 H+
-        -llnl_gamma           4.0    
-        log_k           -32.6008
-	-delta_H	266.245	kJ/mol	# Calculated enthalpy of reaction	ErO2-
-#	Enthalpy of formation:	-241.5 kcal/mol
-        -analytic 1.4987e+002 9.1241e-003 -1.8521e+004 -4.9740e+001 -2.8905e+002
-#       -Range:  0-300
-
-2.0000 H2O + 1.0000 Er+++  =  ErO2H +3.0000 H+
-        -llnl_gamma           3.0    
-        log_k           -24.3178
-	-delta_H	212.689	kJ/mol	# Calculated enthalpy of reaction	ErO2H
-#	Enthalpy of formation:	-254.3 kcal/mol
-        -analytic 3.1493e+002 4.4381e-002 -2.1821e+004 -1.1287e+002 -3.4059e+002
-#       -Range:  0-300
-
-1.0000 H2O + 1.0000 Er+++  =  ErOH++ +1.0000 H+
-        -llnl_gamma           4.5    
-        log_k           -7.7609
-	-delta_H	74.5463	kJ/mol	# Calculated enthalpy of reaction	ErOH+2
-#	Enthalpy of formation:	-219 kcal/mol
-        -analytic 5.7142e+001 1.0986e-002 -5.6684e+003 -1.9867e+001 -8.8467e+001
-#       -Range:  0-300
-
-1.0000 HPO4-- + 1.0000 Er+++  =  ErPO4 +1.0000 H+
-        -llnl_gamma           3.0    
-        log_k           +0.3782
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	ErPO4
-#	Enthalpy of formation:	-0 kcal/mol
- 
-1.0000 SO4-- + 1.0000 Er+++  =  ErSO4+
-        -llnl_gamma           4.0    
-        log_k           +3.5697
-	-delta_H	20.3008	kJ/mol	# Calculated enthalpy of reaction	ErSO4+
-#	Enthalpy of formation:	-381.048 kcal/mol
-        -analytic 3.0363e+002 8.5667e-002 -8.9667e+003 -1.1942e+002 -1.4001e+002
-#       -Range:  0-300
-
-2.0000 CH3COOH + 1.0000 Eu+++  =  Eu(CH3COO)2+ +2.0000 H+
-        -llnl_gamma           4.0    
-        log_k           -4.6912
-	-delta_H	-28.3257	kJ/mol	# Calculated enthalpy of reaction	Eu(CH3COO)2+
-#	Enthalpy of formation:	-383.67 kcal/mol
-        -analytic -2.7589e+001 1.5772e-003 -1.1008e+003 7.9899e+000 5.6652e+005
-#       -Range:  0-300
-
-3.0000 CH3COOH + 1.0000 Eu+++  =  Eu(CH3COO)3 +3.0000 H+
-        -llnl_gamma           3.0    
-        log_k           -7.9824
-	-delta_H	-47.3629	kJ/mol	# Calculated enthalpy of reaction	Eu(CH3COO)3
-#	Enthalpy of formation:	-504.32 kcal/mol
-        -analytic -3.7470e+001 1.9276e-003 -1.0318e+003 9.7078e+000 7.4558e+005
-#       -Range:  0-300
-
-2.0000 HCO3- + 1.0000 Eu+++  =  Eu(CO3)2- +2.0000 H+
-        -llnl_gamma           4.0    
-        log_k           -8.3993
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Eu(CO3)2-
-#	Enthalpy of formation:	-0 kcal/mol
- 
-3.0000 HCO3- + 1.0000 Eu+++  =  Eu(CO3)3--- +3.0000 H+
-        -llnl_gamma           4.0    
-        log_k           -16.8155
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Eu(CO3)3-3
-#	Enthalpy of formation:	-0 kcal/mol
- 
-2.0000 HPO4-- + 1.0000 Eu+++  =  Eu(HPO4)2-
-        -llnl_gamma           4.0    
-        log_k           +9.6000
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Eu(HPO4)2-
-#	Enthalpy of formation:	-0 kcal/mol
- 
-# Redundant with EuO+
-#2.0000 H2O + 1.0000 Eu+++  =  Eu(OH)2+ +2.0000 H+
-#        -llnl_gamma           4.0    
-#        log_k           -14.8609
-#	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Eu(OH)2+
-##	Enthalpy of formation:	-0 kcal/mol
- 
-2.0000 H2O + 1.0000 HCO3- + 1.0000 Eu+++  =  Eu(OH)2CO3- +3.0000 H+
-        -llnl_gamma           4.0    
-        log_k           -17.8462
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Eu(OH)2CO3-
-#	Enthalpy of formation:	-0 kcal/mol
- 
-# Redundant with EuO2H
-#3.0000 H2O + 1.0000 Eu+++  =  Eu(OH)3 +3.0000 H+
-#        -llnl_gamma           3.0    
-#        log_k           -24.1253
-#	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Eu(OH)3
-##	Enthalpy of formation:	-0 kcal/mol
- 
-# Redundant with EuO2-
-#4.0000 H2O + 1.0000 Eu+++  =  Eu(OH)4- +4.0000 H+
-#        -llnl_gamma           4.0    
-#        log_k           -36.5958
-#	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Eu(OH)4-
-##	Enthalpy of formation:	-0 kcal/mol
- 
-2.0000 HPO4-- + 1.0000 Eu+++  =  Eu(PO4)2--- +2.0000 H+
-        -llnl_gamma           4.0    
-        log_k           -3.9837
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Eu(PO4)2-3
-#	Enthalpy of formation:	-0 kcal/mol
- 
-2.0000 SO4-- + 1.0000 Eu+++  =  Eu(SO4)2-
-        -llnl_gamma           4.0    
-        log_k           +5.4693
-	-delta_H	25.627	kJ/mol	# Calculated enthalpy of reaction	Eu(SO4)2-
-#	Enthalpy of formation:	-2399 kJ/mol
-        -analytic 4.5178e+002 1.2285e-001 -1.3400e+004 -1.7697e+002 -2.0922e+002
-#       -Range:  0-300
-
-2.0000 H2O + 2.0000 Eu+++  =  Eu2(OH)2++++ +2.0000 H+
-        -llnl_gamma           5.5    
-        log_k           -6.9182
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Eu2(OH)2+4
-#	Enthalpy of formation:	-0 kcal/mol
- 
-1.0000 Eu+++ + 1.0000 Br-  =  EuBr++
-        -llnl_gamma           4.5    
-        log_k           +0.5572
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	EuBr+2
-#	Enthalpy of formation:	-0 kcal/mol
- 
-2.0000 Br- + 1.0000 Eu+++  =  EuBr2+
-        -llnl_gamma           4.0    
-        log_k           +0.2145
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	EuBr2+
-#	Enthalpy of formation:	-0 kcal/mol
- 
-1.0000 Eu+++ + 1.0000 BrO3-  =  EuBrO3++
-        -llnl_gamma           4.5    
-        log_k           +4.5823
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	EuBrO3+2
-#	Enthalpy of formation:	-0 kcal/mol
- 
-1.0000 Eu+++ + 1.0000 CH3COOH  =  EuCH3COO++ +1.0000 H+
-        -llnl_gamma           4.5    
-        log_k           -1.9571
-	-delta_H	-14.5603	kJ/mol	# Calculated enthalpy of reaction	EuCH3COO+2
-#	Enthalpy of formation:	-264.28 kcal/mol
-        -analytic -1.5090e+001 1.0352e-003 -6.4435e+002 4.6225e+000 3.1649e+005
-#       -Range:  0-300
-
-1.0000 HCO3- + 1.0000 Eu+++  =  EuCO3+ +1.0000 H+
-        -llnl_gamma           4.0    
-        log_k           -2.4057
-	-delta_H	90.7844	kJ/mol	# Calculated enthalpy of reaction	EuCO3+
-#	Enthalpy of formation:	-287.9 kcal/mol
-        -analytic 2.3548e+002 5.3819e-002 -6.9908e+003 -9.3137e+001 -1.0915e+002
-#       -Range:  0-300
-
-1.0000 Eu++ + 1.0000 Cl-  =  EuCl+
-        -llnl_gamma           4.0    
-        log_k           +0.3819
-	-delta_H	8.50607	kJ/mol	# Calculated enthalpy of reaction	EuCl+
-#	Enthalpy of formation:	-164 kcal/mol
-        -analytic 6.8695e+001 3.7619e-002 -1.0809e+003 -3.0665e+001 -1.6887e+001
-#       -Range:  0-300
-
-1.0000 Eu+++ + 1.0000 Cl-  =  EuCl++
-        -llnl_gamma           4.5    
-        log_k           +0.3086
-	-delta_H	13.9453	kJ/mol	# Calculated enthalpy of reaction	EuCl+2
-#	Enthalpy of formation:	-181.3 kcal/mol
-        -analytic 7.9275e+001 3.7878e-002 -1.7895e+003 -3.4041e+001 -2.7947e+001
-#       -Range:  0-300
-
-2.0000 Cl- + 1.0000 Eu++  =  EuCl2
-        -llnl_gamma           3.0    
-        log_k           +1.2769
-	-delta_H	5.71534	kJ/mol	# Calculated enthalpy of reaction	EuCl2
-#	Enthalpy of formation:	-204.6 kcal/mol
-        -analytic 1.0474e+002 6.7132e-002 -7.0448e+002 -4.8928e+001 -1.1024e+001
-#       -Range:  0-300
-
-2.0000 Cl- + 1.0000 Eu+++  =  EuCl2+
-        -llnl_gamma           4.0    
-        log_k           -0.0425
-	-delta_H	18.6857	kJ/mol	# Calculated enthalpy of reaction	EuCl2+
-#	Enthalpy of formation:	-220.1 kcal/mol
-        -analytic 2.1758e+002 8.0336e-002 -5.5499e+003 -9.0087e+001 -8.6665e+001
-#       -Range:  0-300
-
-3.0000 Cl- + 1.0000 Eu+++  =  EuCl3
-        -llnl_gamma           3.0    
-        log_k           -0.4669
-	-delta_H	11.2926	kJ/mol	# Calculated enthalpy of reaction	EuCl3
-#	Enthalpy of formation:	-261.8 kcal/mol
-        -analytic 4.2075e+002 1.2890e-001 -1.1288e+004 -1.7043e+002 -1.7627e+002
-#       -Range:  0-300
-
-3.0000 Cl- + 1.0000 Eu++  =  EuCl3-
-        -llnl_gamma           4.0    
-        log_k           +2.0253
-	-delta_H	-3.76978	kJ/mol	# Calculated enthalpy of reaction	EuCl3-
-#	Enthalpy of formation:	-246.8 kcal/mol
-        -analytic 1.1546e+001 6.4683e-002 3.7299e+003 -1.6672e+001 5.8196e+001
-#       -Range:  0-300
-
-4.0000 Cl- + 1.0000 Eu+++  =  EuCl4-
-        -llnl_gamma           4.0    
-        log_k           -0.8913
-	-delta_H	-9.90771	kJ/mol	# Calculated enthalpy of reaction	EuCl4-
-#	Enthalpy of formation:	-306.8 kcal/mol
-        -analytic 4.8122e+002 1.3081e-001 -1.2950e+004 -1.9302e+002 -2.0222e+002
-#       -Range:  0-300
-
-4.0000 Cl- + 1.0000 Eu++  =  EuCl4--
-        -llnl_gamma           4.0    
-        log_k           +2.8470
-	-delta_H	-19.9493	kJ/mol	# Calculated enthalpy of reaction	EuCl4-2
-#	Enthalpy of formation:	-290.6 kcal/mol
-        -analytic -1.2842e+002 5.0789e-002 9.8815e+003 3.3565e+001 1.5423e+002
-#       -Range:  0-300
-
-1.0000 F- + 1.0000 Eu++  =  EuF+
-        -llnl_gamma           4.0    
-        log_k           -1.3487
-	-delta_H	16.9452	kJ/mol	# Calculated enthalpy of reaction	EuF+
-#	Enthalpy of formation:	-202.2 kcal/mol
-        -analytic 6.2412e+001 3.5839e-002 -1.3660e+003 -2.8223e+001 -2.1333e+001
-#       -Range:  0-300
-
-1.0000 F- + 1.0000 Eu+++  =  EuF++
-        -llnl_gamma           4.5    
-        log_k           +4.4420
-	-delta_H	23.6396	kJ/mol	# Calculated enthalpy of reaction	EuF+2
-#	Enthalpy of formation:	-219.2 kcal/mol
-        -analytic 1.0063e+002 4.1834e-002 -2.7355e+003 -4.0195e+001 -4.2714e+001
-#       -Range:  0-300
-
-2.0000 F- + 1.0000 Eu++  =  EuF2
-        -llnl_gamma           3.0    
-        log_k           -2.0378
-	-delta_H	17.5728	kJ/mol	# Calculated enthalpy of reaction	EuF2
-#	Enthalpy of formation:	-282.2 kcal/mol
-        -analytic 1.2065e+002 7.1705e-002 -1.7998e+003 -5.5760e+001 -2.8121e+001
-#       -Range:  0-300
-
-2.0000 F- + 1.0000 Eu+++  =  EuF2+
-        -llnl_gamma           4.0    
-        log_k           +7.7112
-	-delta_H	13.8072	kJ/mol	# Calculated enthalpy of reaction	EuF2+
-#	Enthalpy of formation:	-301.7 kcal/mol
-        -analytic 2.4099e+002 8.4714e-002 -5.7702e+003 -9.6640e+001 -9.0109e+001
-#       -Range:  0-300
-
-3.0000 F- + 1.0000 Eu+++  =  EuF3
-        -llnl_gamma           3.0    
-        log_k           +10.1741
-	-delta_H	-8.9956	kJ/mol	# Calculated enthalpy of reaction	EuF3
-#	Enthalpy of formation:	-387.3 kcal/mol
-        -analytic 4.5022e+002 1.3560e-001 -1.0801e+004 -1.7951e+002 -1.6867e+002
-#       -Range:  0-300
-
-3.0000 F- + 1.0000 Eu++  =  EuF3-
-        -llnl_gamma           4.0    
-        log_k           -2.5069
-	-delta_H	3.5564	kJ/mol	# Calculated enthalpy of reaction	EuF3-
-#	Enthalpy of formation:	-365.7 kcal/mol
-        -analytic -2.8441e+001 5.5972e-002 4.4573e+003 -2.2782e+000 6.9558e+001
-#       -Range:  0-300
-
-4.0000 F- + 1.0000 Eu+++  =  EuF4-
-        -llnl_gamma           4.0    
-        log_k           +12.1239
-	-delta_H	-52.3	kJ/mol	# Calculated enthalpy of reaction	EuF4-
-#	Enthalpy of formation:	-477.8 kcal/mol
-        -analytic 5.0246e+002 1.3629e-001 -1.1092e+004 -1.9952e+002 -1.7323e+002
-#       -Range:  0-300
-
-4.0000 F- + 1.0000 Eu++  =  EuF4--
-        -llnl_gamma           4.0    
-        log_k           -2.8294
-	-delta_H	-37.656	kJ/mol	# Calculated enthalpy of reaction	EuF4-2
-#	Enthalpy of formation:	-455.7 kcal/mol
-        -analytic -1.8730e+002 3.9237e-002 1.2303e+004 5.3179e+001 1.9204e+002
-#       -Range:  0-300
-
-1.0000 HPO4-- + 1.0000 H+ + 1.0000 Eu+++  =  EuH2PO4++
-        -llnl_gamma           4.5    
-        log_k           +9.4484
-	-delta_H	-17.0916	kJ/mol	# Calculated enthalpy of reaction	EuH2PO4+2
-#	Enthalpy of formation:	-457.6 kcal/mol
-        -analytic 1.0873e+002 6.3416e-002 2.7202e+002 -4.8113e+001 4.2122e+000
-#       -Range:  0-300
-
-1.0000 HCO3- + 1.0000 Eu+++  =  EuHCO3++
-        -llnl_gamma           4.5    
-        log_k           +1.6258
-	-delta_H	8.77803	kJ/mol	# Calculated enthalpy of reaction	EuHCO3+2
-#	Enthalpy of formation:	-307.5 kcal/mol
-        -analytic 3.9266e+001 3.1608e-002 -9.8731e+001 -1.8875e+001 -1.5524e+000
-#       -Range:  0-300
-
-1.0000 HPO4-- + 1.0000 Eu+++  =  EuHPO4+
-        -llnl_gamma           4.0    
-        log_k           +5.7000
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	EuHPO4+
-#	Enthalpy of formation:	-0 kcal/mol
- 
-1.0000 IO3- + 1.0000 Eu+++  =  EuIO3++
-        -llnl_gamma           4.5    
-        log_k           +2.1560
-	-delta_H	11.8314	kJ/mol	# Calculated enthalpy of reaction	EuIO3+2
-#	Enthalpy of formation:	-814.927 kJ/mol
-        -analytic 1.4970e+002 4.7369e-002 -4.1559e+003 -5.9687e+001 -6.4893e+001
-#       -Range:  0-300
-
-1.0000 NO3- + 1.0000 Eu+++  =  EuNO3++
-        -llnl_gamma           4.5    
-        log_k           +0.8745
-	-delta_H	-32.0955	kJ/mol	# Calculated enthalpy of reaction	EuNO3+2
-#	Enthalpy of formation:	-201.8 kcal/mol
-        -analytic 1.7398e+001 2.5467e-002 2.2683e+003 -1.2810e+001 3.5389e+001
-#       -Range:  0-300
-
-1.0000 H2O + 1.0000 Eu+++  =  EuO+ +2.0000 H+
-        -llnl_gamma           4.0    
-        log_k           -16.337
-	-delta_H	110.947	kJ/mol	# Calculated enthalpy of reaction	EuO+
-#	Enthalpy of formation:	-186.5 kcal/mol
-        -analytic 1.8876e+002 3.0194e-002 -1.3836e+004 -6.7770e+001 -2.1595e+002
-#       -Range:  0-300
-
-2.0000 H2O + 1.0000 Eu+++  =  EuO2- +4.0000 H+
-        -llnl_gamma           4.0    
-        log_k           -34.5066
-	-delta_H	281.307	kJ/mol	# Calculated enthalpy of reaction	EuO2-
-#	Enthalpy of formation:	-214.1 kcal/mol
-        -analytic 7.5244e+001 3.7089e-004 -1.3587e+004 -2.3859e+001 -4.6713e+005
-#       -Range:  0-300
-
-2.0000 H2O + 1.0000 Eu+++  =  EuO2H +3.0000 H+
-        -llnl_gamma           3.0    
-        log_k           -25.4173
-	-delta_H	222.313	kJ/mol	# Calculated enthalpy of reaction	EuO2H
-#	Enthalpy of formation:	-228.2 kcal/mol
-        -analytic 3.6754e+002 5.3868e-002 -2.4034e+004 -1.3272e+002 -3.7514e+002
-#       -Range:  0-300
-
-2.0000 HCO3- + 1.0000 H2O + 1.0000 Eu+++  =  EuOH(CO3)2-- +3.0000 H+
-        -llnl_gamma           4.0    
-        log_k           -15.176
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	EuOH(CO3)2-2
-#	Enthalpy of formation:	-0 kcal/mol
- 
-1.0000 H2O + 1.0000 Eu+++  =  EuOH++ +1.0000 H+
-        -llnl_gamma           4.5    
-        log_k           -7.9075
-	-delta_H	78.0065	kJ/mol	# Calculated enthalpy of reaction	EuOH+2
-#	Enthalpy of formation:	-194.373 kcal/mol
-        -analytic 6.7691e+001 1.2066e-002 -6.1871e+003 -2.3617e+001 -9.6563e+001
-#       -Range:  0-300
-
-1.0000 HCO3- + 1.0000 H2O + 1.0000 Eu+++  =  EuOHCO3 +2.0000 H+
-        -llnl_gamma           3.0    
-        log_k           -8.4941
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	EuOHCO3
-#	Enthalpy of formation:	-0 kcal/mol
- 
-1.0000 HPO4-- + 1.0000 Eu+++  =  EuPO4 +1.0000 H+
-        -llnl_gamma           3.0    
-        log_k           -0.1218
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	EuPO4
-#	Enthalpy of formation:	-0 kcal/mol
- 
-1.0000 SO4-- + 1.0000 Eu+++  =  EuSO4+
-        -llnl_gamma           4.0    
-        log_k           +3.6430
-	-delta_H	62.3416	kJ/mol	# Calculated enthalpy of reaction	EuSO4+
-#	Enthalpy of formation:	-347.2 kcal/mol
-        -analytic 3.0587e+002 8.6208e-002 -9.0387e+003 -1.2026e+002 -1.4113e+002
-#       -Range:  0-300
-
-2.0000 CH3COOH + 1.0000 Fe++  =  Fe(CH3COO)2 +2.0000 H+
-        -llnl_gamma           3.0    
-        log_k           -7.0295
-	-delta_H	-20.2924	kJ/mol	# Calculated enthalpy of reaction	Fe(CH3COO)2
-#	Enthalpy of formation:	-259.1 kcal/mol
-        -analytic -2.9862e+001 1.3901e-003 -1.6908e+003 8.6283e+000 6.0125e+005
-#       -Range:  0-300
-
-2.0000 H2O + 1.0000 Fe++  =  Fe(OH)2 +2.0000 H+
-        -llnl_gamma           3.0    
-        log_k           -20.6
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Fe(OH)2
-#	Enthalpy of formation:	-0 kcal/mol
- 
-2.0000 H2O + 1.0000 Fe+++  =  Fe(OH)2+ +2.0000 H+
-        -llnl_gamma           4.0    
-        log_k           -5.67
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Fe(OH)2+
-#	Enthalpy of formation:	-0 kcal/mol
- 
-3.0000 H2O + 1.0000 Fe+++  =  Fe(OH)3 +3.0000 H+
-        -llnl_gamma           3.0    
-        log_k           -12
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Fe(OH)3
-#	Enthalpy of formation:	-0 kcal/mol
- 
-3.0000 H2O + 1.0000 Fe++  =  Fe(OH)3- +3.0000 H+
-        -llnl_gamma           4.0    
-        log_k           -31
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Fe(OH)3-
-#	Enthalpy of formation:	-0 kcal/mol
- 
-4.0000 H2O + 1.0000 Fe+++  =  Fe(OH)4- +4.0000 H+
-        -llnl_gamma           4.0    
-        log_k           -21.6
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Fe(OH)4-
-#	Enthalpy of formation:	-0 kcal/mol
- 
-4.0000 H2O + 1.0000 Fe++  =  Fe(OH)4-- +4.0000 H+
-        -llnl_gamma           4.0    
-        log_k           -46
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Fe(OH)4-2
-#	Enthalpy of formation:	-0 kcal/mol
- 
-2.0000 SO4-- + 1.0000 Fe+++  =  Fe(SO4)2-
-        -llnl_gamma           4.0    
-        log_k           +3.2137
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Fe(SO4)2-
-#	Enthalpy of formation:	-0 kcal/mol
- 
-2.0000 H2O + 2.0000 Fe+++  =  Fe2(OH)2++++ +2.0000 H+
-        -llnl_gamma           5.5    
-        log_k           -2.95
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Fe2(OH)2+4
-#	Enthalpy of formation:	-0 kcal/mol
- 
-4.0000 H2O + 3.0000 Fe+++  =  Fe3(OH)4+5 +4.0000 H+
-        -llnl_gamma           6.0    
-        log_k           -6.3
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Fe3(OH)4+5
-#	Enthalpy of formation:	-0 kcal/mol
- 
-1.0000 Fe++ + 1.0000 CH3COOH  =  FeCH3COO+ +1.0000 H+
-        -llnl_gamma           4.0    
-        log_k           -3.4671
-	-delta_H	-3.80744	kJ/mol	# Calculated enthalpy of reaction	FeCH3COO+
-#	Enthalpy of formation:	-139.06 kcal/mol
-        -analytic -1.3781e+001 9.6253e-004 -7.5310e+002 4.0135e+000 2.3416e+005
-#       -Range:  0-300
-
-1.0000 HCO3- + 1.0000 Fe++  =  FeCO3 +1.0000 H+
-        -llnl_gamma           3.0    
-        log_k           -5.5988
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	FeCO3
-#	Enthalpy of formation:	-0 kcal/mol
- 
-1.0000 HCO3- + 1.0000 Fe+++  =  FeCO3+ +1.0000 H+
-        -llnl_gamma           4.0    
-        log_k           -0.6088
-	-delta_H	-50.208	kJ/mol	# Calculated enthalpy of reaction	FeCO3+
-#	Enthalpy of formation:	-188.748 kcal/mol
-        -analytic 1.7100e+002 8.0413e-002 -4.3217e+002 -7.8449e+001 -6.7948e+000
-#       -Range:  0-300
-
-1.0000 Fe++ + 1.0000 Cl-  =  FeCl+
-        -llnl_gamma           4.0    
-        log_k           -0.1605
-	-delta_H	3.02503	kJ/mol	# Calculated enthalpy of reaction	FeCl+
-#	Enthalpy of formation:	-61.26 kcal/mol
-        -analytic 8.2435e+001 3.7755e-002 -1.4765e+003 -3.5918e+001 -2.3064e+001
-#       -Range:  0-300
-
-1.0000 Fe+++ + 1.0000 Cl-  =  FeCl++
-        -llnl_gamma           4.5    
-        log_k           -0.8108
-	-delta_H	36.6421	kJ/mol	# Calculated enthalpy of reaction	FeCl+2
-#	Enthalpy of formation:	-180.018 kJ/mol
-        -analytic 1.6186e+002 5.9436e-002 -5.1913e+003 -6.5852e+001 -8.1053e+001
-#       -Range:  0-300
-
-2.0000 Cl- + 1.0000 Fe++  =  FeCl2
-        -llnl_gamma           3.0    
-        log_k           -2.4541
-	-delta_H	6.46846	kJ/mol	# Calculated enthalpy of reaction	FeCl2
-#	Enthalpy of formation:	-100.37 kcal/mol
-        -analytic 1.9171e+002 7.8070e-002 -4.1048e+003 -8.2292e+001 -6.4108e+001
-#       -Range:  0-300
-
-2.0000 Cl- + 1.0000 Fe+++  =  FeCl2+
-        -llnl_gamma           4.0    
-        log_k           +2.1300
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	FeCl2+
-#	Enthalpy of formation:	-0 kcal/mol
- 
-4.0000 Cl- + 1.0000 Fe+++  =  FeCl4-
-        -llnl_gamma           4.0    
-        log_k           -0.79
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	FeCl4-
-#	Enthalpy of formation:	-0 kcal/mol
- 
-4.0000 Cl- + 1.0000 Fe++  =  FeCl4--
-        -llnl_gamma           4.0    
-        log_k           -1.9
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	FeCl4-2
-#	Enthalpy of formation:	-0 kcal/mol
-        -analytic -2.4108e+002 -6.0086e-003 9.7979e+003 8.4084e+001 1.5296e+002
-#       -Range:  0-300
-
-1.0000 Fe++ + 1.0000 F-  =  FeF+
-        -llnl_gamma           4.0    
-        log_k           +1.3600
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	FeF+
-#	Enthalpy of formation:	-0 kcal/mol
- 
-1.0000 Fe+++ + 1.0000 F-  =  FeF++
-        -llnl_gamma           4.5    
-        log_k           +4.1365
-	-delta_H	14.327	kJ/mol	# Calculated enthalpy of reaction	FeF+2
-#	Enthalpy of formation:	-370.601 kJ/mol
-        -analytic 1.7546e+002 6.3754e-002 -4.3166e+003 -7.1052e+001 -6.7408e+001
-#       -Range:  0-300
-
-2.0000 F- + 1.0000 Fe+++  =  FeF2+
-        -llnl_gamma           4.0    
-        log_k           +8.3498
-	-delta_H	23.9776	kJ/mol	# Calculated enthalpy of reaction	FeF2+
-#	Enthalpy of formation:	-696.298 kJ/mol
-        -analytic 2.9080e+002 1.0393e-001 -7.2118e+003 -1.1688e+002 -1.1262e+002
-#       -Range:  0-300
-
-1.0000 HPO4-- + 1.0000 H+ + 1.0000 Fe++  =  FeH2PO4+
-        -llnl_gamma           4.0    
-        log_k           +2.7000
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	FeH2PO4+
-#	Enthalpy of formation:	-0 kcal/mol
- 
-1.0000 HPO4-- + 1.0000 H+ + 1.0000 Fe+++  =  FeH2PO4++
-        -llnl_gamma           4.5    
-        log_k           +4.1700
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	FeH2PO4+2
-#	Enthalpy of formation:	-0 kcal/mol
- 
-1.0000 HCO3- + 1.0000 Fe++  =  FeHCO3+
-        -llnl_gamma           4.0    
-        log_k           +2.7200
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	FeHCO3+
-#	Enthalpy of formation:	-0 kcal/mol
- 
-1.0000 HPO4-- + 1.0000 Fe++  =  FeHPO4
-        -llnl_gamma           3.0    
-        log_k           +3.6000
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	FeHPO4
-#	Enthalpy of formation:	-0 kcal/mol
- 
-1.0000 HPO4-- + 1.0000 Fe+++  =  FeHPO4+
-        -llnl_gamma           4.0    
-        log_k           +10.1800
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	FeHPO4+
-#	Enthalpy of formation:	-0 kcal/mol
- 
-1.0000 NO2- + 1.0000 Fe+++  =  FeNO2++
-        -llnl_gamma           4.5    
-        log_k           +3.1500
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	FeNO2+2
-#	Enthalpy of formation:	-0 kcal/mol
- 
-1.0000 NO3- + 1.0000 Fe+++  =  FeNO3++
-        -llnl_gamma           4.5    
-        log_k           +1.0000
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	FeNO3+2
-#	Enthalpy of formation:	-0 kcal/mol
- 
-1.0000 H2O + 1.0000 Fe++  =  FeOH+ +1.0000 H+
-        -llnl_gamma           4.0    
-        log_k           -9.5
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	FeOH+
-#	Enthalpy of formation:	-0 kcal/mol
- 
-1.0000 H2O + 1.0000 Fe+++  =  FeOH++ +1.0000 H+
-        -llnl_gamma           4.5    
-        log_k           -2.19
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	FeOH+2
-#	Enthalpy of formation:	-0 kcal/mol
- 
-1.0000 HPO4-- + 1.0000 Fe++  =  FePO4- +1.0000 H+
-        -llnl_gamma           4.0    
-        log_k           -4.3918
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	FePO4-
-#	Enthalpy of formation:	-0 kcal/mol
- 
-1.0000 SO4-- + 1.0000 Fe++  =  FeSO4
-        -llnl_gamma           3.0    
-        log_k           +2.2000
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	FeSO4
-#	Enthalpy of formation:	-0 kcal/mol
- 
-1.0000 SO4-- + 1.0000 Fe+++  =  FeSO4+
-        -llnl_gamma           4.0    
-        log_k           +1.9276
-	-delta_H	27.181	kJ/mol	# Calculated enthalpy of reaction	FeSO4+
-#	Enthalpy of formation:	-932.001 kJ/mol
-        -analytic 2.5178e+002 1.0080e-001 -6.0977e+003 -1.0483e+002 -9.5223e+001
-#       -Range:  0-300
-
-2.0000 CH3COOH + 1.0000 Gd+++  =  Gd(CH3COO)2+ +2.0000 H+
-        -llnl_gamma           4.0    
-        log_k           -4.9625
-	-delta_H	-22.3426	kJ/mol	# Calculated enthalpy of reaction	Gd(CH3COO)2+
-#	Enthalpy of formation:	-401.74 kcal/mol
-        -analytic -4.3124e+001 1.2995e-004 -4.3494e+002 1.3677e+001 5.1224e+005
-#       -Range:  0-300
-
-3.0000 CH3COOH + 1.0000 Gd+++  =  Gd(CH3COO)3 +3.0000 H+
-        -llnl_gamma           3.0    
-        log_k           -8.3489
-	-delta_H	-37.9907	kJ/mol	# Calculated enthalpy of reaction	Gd(CH3COO)3
-#	Enthalpy of formation:	-521.58 kcal/mol
-        -analytic -8.8296e+001 -5.0939e-003 1.2268e+003 2.8513e+001 6.0745e+005
-#       -Range:  0-300
-
-2.0000 HCO3- + 1.0000 Gd+++  =  Gd(CO3)2- +2.0000 H+
-        -llnl_gamma           4.0    
-        log_k           -7.5576
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Gd(CO3)2-
-#	Enthalpy of formation:	-0 kcal/mol
- 
-2.0000 HPO4-- + 1.0000 Gd+++  =  Gd(HPO4)2-
-        -llnl_gamma           4.0    
-        log_k           +9.6000
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Gd(HPO4)2-
-#	Enthalpy of formation:	-0 kcal/mol
- 
-# Redundant with GdO2-
-#4.0000 H2O + 1.0000 Gd+++  =  Gd(OH)4- +4.0000 H+
-#        -llnl_gamma           4.0    
-#        log_k           -33.8803
-#	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Gd(OH)4-
-##	Enthalpy of formation:	-0 kcal/mol
- 
-2.0000 HPO4-- + 1.0000 Gd+++  =  Gd(PO4)2--- +2.0000 H+
-        -llnl_gamma           4.0    
-        log_k           -3.9437
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Gd(PO4)2-3
-#	Enthalpy of formation:	-0 kcal/mol
- 
-2.0000 SO4-- + 1.0000 Gd+++  =  Gd(SO4)2-
-        -llnl_gamma           4.0    
-        log_k           +5.1000
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Gd(SO4)2-
-#	Enthalpy of formation:	-0 kcal/mol
- 
-1.0000 Gd+++ + 1.0000 CH3COOH  =  GdCH3COO++ +1.0000 H+
-        -llnl_gamma           4.5    
-        log_k           -2.1037
-	-delta_H	-11.7152	kJ/mol	# Calculated enthalpy of reaction	GdCH3COO+2
-#	Enthalpy of formation:	-283.1 kcal/mol
-        -analytic -1.4118e+001 1.6660e-003 -7.5206e+002 4.2614e+000 3.1187e+005
-#       -Range:  0-300
-
-1.0000 HCO3- + 1.0000 Gd+++  =  GdCO3+ +1.0000 H+
-        -llnl_gamma           4.0    
-        log_k           -2.479
-	-delta_H	89.9476	kJ/mol	# Calculated enthalpy of reaction	GdCO3+
-#	Enthalpy of formation:	-307.6 kcal/mol
-        -analytic 2.3628e+002 5.4100e-002 -7.0746e+003 -9.3413e+001 -1.1046e+002
-#       -Range:  0-300
-
-1.0000 Gd+++ + 1.0000 Cl-  =  GdCl++
-        -llnl_gamma           4.5    
-        log_k           +0.3086
-	-delta_H	14.7821	kJ/mol	# Calculated enthalpy of reaction	GdCl+2
-#	Enthalpy of formation:	-200.6 kcal/mol
-        -analytic 8.0750e+001 3.8524e-002 -1.8591e+003 -3.4621e+001 -2.9034e+001
-#       -Range:  0-300
-
-2.0000 Cl- + 1.0000 Gd+++  =  GdCl2+
-        -llnl_gamma           4.0    
-        log_k           -0.0425
-	-delta_H	21.1961	kJ/mol	# Calculated enthalpy of reaction	GdCl2+
-#	Enthalpy of formation:	-239 kcal/mol
-        -analytic 2.1754e+002 8.0996e-002 -5.6121e+003 -9.0067e+001 -8.7635e+001
-#       -Range:  0-300
-
-3.0000 Cl- + 1.0000 Gd+++  =  GdCl3
-        -llnl_gamma           3.0    
-        log_k           -0.4669
-	-delta_H	15.895	kJ/mol	# Calculated enthalpy of reaction	GdCl3
-#	Enthalpy of formation:	-280.2 kcal/mol
-        -analytic 4.1398e+002 1.2829e-001 -1.1230e+004 -1.6770e+002 -1.7535e+002
-#       -Range:  0-300
-
-4.0000 Cl- + 1.0000 Gd+++  =  GdCl4-
-        -llnl_gamma           4.0    
-        log_k           -0.8913
-	-delta_H	-1.53971	kJ/mol	# Calculated enthalpy of reaction	GdCl4-
-#	Enthalpy of formation:	-324.3 kcal/mol
-        -analytic 4.7684e+002 1.3157e-001 -1.3068e+004 -1.9118e+002 -2.0405e+002
-#       -Range:  0-300
-
-1.0000 Gd+++ + 1.0000 F-  =  GdF++
-        -llnl_gamma           4.5    
-        log_k           +4.5886
-	-delta_H	21.1292	kJ/mol	# Calculated enthalpy of reaction	GdF+2
-#	Enthalpy of formation:	-239.3 kcal/mol
-        -analytic 1.0060e+002 4.2181e-002 -2.6024e+003 -4.0347e+001 -4.0637e+001
-#       -Range:  0-300
-
-2.0000 F- + 1.0000 Gd+++  =  GdF2+
-        -llnl_gamma           4.0    
-        log_k           +7.9311
-	-delta_H	11.2968	kJ/mol	# Calculated enthalpy of reaction	GdF2+
-#	Enthalpy of formation:	-321.8 kcal/mol
-        -analytic 2.3793e+002 8.4732e-002 -5.4950e+003 -9.5689e+001 -8.5815e+001
-#       -Range:  0-300
-
-3.0000 F- + 1.0000 Gd+++  =  GdF3
-        -llnl_gamma           3.0    
-        log_k           +10.4673
-	-delta_H	-11.506	kJ/mol	# Calculated enthalpy of reaction	GdF3
-#	Enthalpy of formation:	-407.4 kcal/mol
-        -analytic 4.4257e+002 1.3500e-001 -1.0377e+004 -1.7680e+002 -1.6205e+002
-#       -Range:  0-300
-
-4.0000 F- + 1.0000 Gd+++  =  GdF4-
-        -llnl_gamma           4.0    
-        log_k           +12.4904
-	-delta_H	-52.3	kJ/mol	# Calculated enthalpy of reaction	GdF4-
-#	Enthalpy of formation:	-497.3 kcal/mol
-        -analytic 4.9026e+002 1.3534e-001 -1.0586e+004 -1.9501e+002 -1.6533e+002
-#       -Range:  0-300
-
-1.0000 HPO4-- + 1.0000 H+ + 1.0000 Gd+++  =  GdH2PO4++
-        -llnl_gamma           4.5    
-        log_k           +9.4484
-	-delta_H	-14.9996	kJ/mol	# Calculated enthalpy of reaction	GdH2PO4+2
-#	Enthalpy of formation:	-476.6 kcal/mol
-        -analytic 1.1058e+002 6.4124e-002 1.3451e+002 -4.8758e+001 2.0660e+000
-#       -Range:  0-300
-
-1.0000 HCO3- + 1.0000 Gd+++  =  GdHCO3++
-        -llnl_gamma           4.5    
-        log_k           +1.6991
-	-delta_H	10.0332	kJ/mol	# Calculated enthalpy of reaction	GdHCO3+2
-#	Enthalpy of formation:	-326.7 kcal/mol
-        -analytic 4.1973e+001 3.2521e-002 -2.3475e+002 -1.9864e+001 -3.6757e+000
-#       -Range:  0-300
-
-1.0000 HPO4-- + 1.0000 Gd+++  =  GdHPO4+
-        -llnl_gamma           4.0    
-        log_k           -185.109
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	GdHPO4+
-#	Enthalpy of formation:	-0 kcal/mol
- 
-1.0000 NO3- + 1.0000 Gd+++  =  GdNO3++
-        -llnl_gamma           4.5    
-        log_k           +0.4347
-	-delta_H	-25.8195	kJ/mol	# Calculated enthalpy of reaction	GdNO3+2
-#	Enthalpy of formation:	-219.8 kcal/mol
-        -analytic 2.0253e+001 2.6372e-002 1.8785e+003 -1.3723e+001 2.9306e+001
-#       -Range:  0-300
-
-1.0000 H2O + 1.0000 Gd+++  =  GdO+ +2.0000 H+
-        -llnl_gamma           4.0    
-        log_k           -16.337
-	-delta_H	113.039	kJ/mol	# Calculated enthalpy of reaction	GdO+
-#	Enthalpy of formation:	-205.5 kcal/mol
-        -analytic 2.0599e+002 3.2521e-002 -1.4547e+004 -7.4048e+001 -2.2705e+002
-#       -Range:  0-300
-
-2.0000 H2O + 1.0000 Gd+++  =  GdO2- +4.0000 H+
-        -llnl_gamma           4.0    
-        log_k           -34.4333
-	-delta_H	283.817	kJ/mol	# Calculated enthalpy of reaction	GdO2-
-#	Enthalpy of formation:	-233 kcal/mol
-        -analytic 1.2067e+002 6.6276e-003 -1.5531e+004 -4.0448e+001 -4.3587e+005
-#       -Range:  0-300
-
-2.0000 H2O + 1.0000 Gd+++  =  GdO2H +3.0000 H+
-        -llnl_gamma           3.0    
-        log_k           -25.2707
-	-delta_H	224.405	kJ/mol	# Calculated enthalpy of reaction	GdO2H
-#	Enthalpy of formation:	-247.2 kcal/mol
-        -analytic 3.6324e+002 4.7938e-002 -2.4275e+004 -1.2988e+002 -3.7889e+002
-#       -Range:  0-300
-
-1.0000 H2O + 1.0000 Gd+++  =  GdOH++ +1.0000 H+
-        -llnl_gamma           4.5    
-        log_k           -7.9075
-	-delta_H	79.9855	kJ/mol	# Calculated enthalpy of reaction	GdOH+2
-#	Enthalpy of formation:	-213.4 kcal/mol
-        -analytic 8.3265e+001 1.4153e-002 -6.8229e+003 -2.9301e+001 -1.0649e+002
-#       -Range:  0-300
-
-1.0000 HPO4-- + 1.0000 Gd+++  =  GdPO4 +1.0000 H+
-        -llnl_gamma           3.0    
-        log_k           -0.1218
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	GdPO4
-#	Enthalpy of formation:	-0 kcal/mol
- 
-1.0000 SO4-- + 1.0000 Gd+++  =  GdSO4+
-        -llnl_gamma           4.0    
-        log_k           -3.687
-	-delta_H	20.0832	kJ/mol	# Calculated enthalpy of reaction	GdSO4+
-#	Enthalpy of formation:	-376.8 kcal/mol
-        -analytic 3.0783e+002 8.6798e-002 -1.1246e+004 -1.2109e+002 -1.7557e+002
-#       -Range:  0-300
-
-1.0000 O_phthalate-2 + 1.0000 H+  =  H(O_phthalate)-
-        -llnl_gamma           4.0    
-        log_k           +5.4080
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	H(O_phthalate)-
-#	Enthalpy of formation:	-0 kcal/mol
- 
-2.0000 H+ + 1.0000 CrO4--  =  H2CrO4
-        -llnl_gamma           3.0    
-        log_k           +5.1750
-	-delta_H	42.8274	kJ/mol	# Calculated enthalpy of reaction	H2CrO4
-#	Enthalpy of formation:	-200.364 kcal/mol
-        -analytic 4.2958e+002 1.4939e-001 -1.1474e+004 -1.7396e+002 -1.9499e+002
-#       -Range:  0-200
-
-2.0000 H+ + 2.0000 F-  =  H2F2
-        -llnl_gamma           3.0    
-        log_k           +6.7680
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	H2F2
-#	Enthalpy of formation:	-0 kcal/mol
- 
-2.0000 HPO4-- + 2.0000 H+  =  H2P2O7-- +1.0000 H2O
-        -llnl_gamma           4.0    
-        log_k           +12.0709
-	-delta_H	19.7192	kJ/mol	# Calculated enthalpy of reaction	H2P2O7-2
-#	Enthalpy of formation:	-544.6 kcal/mol
-        -analytic 1.4825e+002 6.7021e-002 -2.8329e+003 -5.9251e+001 -4.4248e+001
-#       -Range:  0-300
-
-3.0000 H+ + 1.0000 HPO4-- + 1.0000 F-  =  H2PO3F +1.0000 H2O
-        -llnl_gamma           3.0    
-        log_k           +12.1047
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	H2PO3F
-#	Enthalpy of formation:	-0 kcal/mol
- 
-1.0000 HPO4-- + 1.0000 H+  =  H2PO4-
-        -llnl_gamma           4.0    
-        log_k           +7.2054
-	-delta_H	-4.20492	kJ/mol	# Calculated enthalpy of reaction	H2PO4-
-#	Enthalpy of formation:	-309.82 kcal/mol
-        -analytic 8.2149e+001 3.4077e-002 -1.0431e+003 -3.2970e+001 -1.6301e+001
-#       -Range:  0-300
-
-#1.0000 HS- + 1.0000 H+  =  H2S
-#        -llnl_gamma           3.0    
-#        log_k           +6.99
-#        -analytic 1.2833e+002 5.1641e-002 -1.1681e+003 -5.3665e+001 -1.8266e+001
-#       -Range:  0-300
-# these (above) H2S values are from 
-# Suleimenov & Seward, Geochim. Cosmochim. Acta, v. 61, p. 5187-5198.
-# values below are the original Thermo.com.v8.r6.230 data from somewhere
-
-1.0000 HS- + 1.0000 H+  =  H2S
-        -llnl_gamma           3.0    
-        log_k           +6.9877
-	-delta_H	-21.5518	kJ/mol	# Calculated enthalpy of reaction	H2S
-#	Enthalpy of formation:	-9.001 kcal/mol
-        -analytic 3.9283e+001 2.8727e-002  1.3477e+003 -1.8331e+001  2.1018e+001
-#       -Range:  0-300
-
-2.0000 H+ + 1.0000 SO3--  =  H2SO3
-        -llnl_gamma           3.0    
-        log_k           +9.2132
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	H2SO3
-#	Enthalpy of formation:	-0 kcal/mol
- 
-2.0000 H+ + 1.0000 SO4--  =  H2SO4
-        -llnl_gamma           3.0    
-        log_k           -1.0209
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	H2SO4
-#	Enthalpy of formation:	-0 kcal/mol
- 
-2.0000 H+ + 1.0000 Se--  =  H2Se
-        -llnl_gamma           3.0    
-        log_k           +18.7606
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	H2Se
-#	Enthalpy of formation:	19.412 kJ/mol
-        -analytic 3.6902e+002 1.2855e-001 -5.5900e+003 -1.4946e+002 -9.5054e+001
-#       -Range:  0-200
-
-2.0000 H+ + 1.0000 SeO3--  =  H2SeO3
-        -llnl_gamma           3.0    
-        log_k           +9.8589
-	-delta_H	1.7238	kJ/mol	# Calculated enthalpy of reaction	H2SeO3
-#	Enthalpy of formation:	-507.469 kJ/mol
-        -analytic 2.7850e+002 1.0460e-001 -5.4934e+003 -1.1371e+002 -9.3383e+001
-#       -Range:  0-200
-
-2.0000 H2O + 1.0000 SiO2  =  H2SiO4-- +2.0000 H+
-        -llnl_gamma           4.0    
-        log_k           -22.96
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	H2SiO4-2
-#	Enthalpy of formation:	-0 kcal/mol
- 
-2.0000 H+ + 1.0000 TcO4--  =  H2TcO4
-        -llnl_gamma           3.0    
-        log_k           +9.0049
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	H2TcO4
-#	Enthalpy of formation:	-0 kcal/mol
- 
-2.0000 H2O + 1.0000 VO2+ =  H2VO4- + 2.0000 H+
-        -llnl_gamma           4.0    
-        log_k           -7.0922
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	H2VO4-
-#	Enthalpy of formation:	-0 kcal/mol
-        -analytic 1.7105e+001   -1.7503e-002   -4.2671e+003   -1.8910e+000   -6.6589e+001
-#       -Range:  0-300
-
-1.0000 H2AsO4- + 1.0000 H+  =  H3AsO4
-        -llnl_gamma           3.0    
-        log_k           +2.2492
-	-delta_H	7.17876	kJ/mol	# Calculated enthalpy of reaction	H3AsO4
-#	Enthalpy of formation:	-902.381 kJ/mol
-        -analytic 1.4043e+002 4.6288e-002 -3.5868e+003 -5.6560e+001 -6.0957e+001
-#       -Range:  0-200
-
-3.0000 H+ + 2.0000 HPO4--  =  H3P2O7- +1.0000 H2O
-        -llnl_gamma           4.0    
-        log_k           +14.4165
-	-delta_H	21.8112	kJ/mol	# Calculated enthalpy of reaction	H3P2O7-
-#	Enthalpy of formation:	-544.1 kcal/mol
-        -analytic 2.3157e+002 1.0161e-001 -4.3723e+003 -9.4050e+001 -6.8295e+001
-#       -Range:  0-300
-
-2.0000 H+ + 1.0000 HPO4--  =  H3PO4
-        -llnl_gamma           3.0    
-        log_k           +9.3751
-	-delta_H	3.74468	kJ/mol	# Calculated enthalpy of reaction	H3PO4
-#	Enthalpy of formation:	-307.92 kcal/mol
-        -analytic 1.8380e+002 6.7320e-002 -3.7792e+003 -7.3463e+001 -5.9025e+001
-#       -Range:  0-300
-
-8.0000 H2O + 4.0000 SiO2  =  H4(H2SiO4)4---- +4.0000 H+
-        -llnl_gamma           4.0    
-        log_k           -35.94
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	H4(H2SiO4)4-4
-#	Enthalpy of formation:	-0 kcal/mol
- 
-4.0000 H+ + 2.0000 HPO4--  =  H4P2O7 +1.0000 H2O
-        -llnl_gamma           3.0    
-        log_k           +15.9263
-	-delta_H	29.7226	kJ/mol	# Calculated enthalpy of reaction	H4P2O7
-#	Enthalpy of formation:	-2268.6 kJ/mol
-        -analytic 6.9026e+002 2.4309e-001 -1.6165e+004 -2.7989e+002 -2.7475e+002
-#       -Range:  0-200
-
-8.0000 H2O + 4.0000 SiO2  =  H6(H2SiO4)4-- +2.0000 H+
-        -llnl_gamma           4.0    
-        log_k           -13.64
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	H6(H2SiO4)4-2
-#	Enthalpy of formation:	-0 kcal/mol
- 
-2.0000 H2O + 1.0000 Al+++  =  HAlO2 +3.0000 H+
-        -llnl_gamma           3.0    
-        log_k           -16.4329
-	-delta_H	144.704	kJ/mol	# Calculated enthalpy of reaction	HAlO2
-#	Enthalpy of formation:	-230.73 kcal/mol
-        -analytic 4.2012e+001 1.9980e-002 -7.7847e+003 -1.5470e+001 -1.2149e+002
-#       -Range:  0-300
-
-1.0000 H2AsO3- + 1.0000 H+  =  HAsO2 +1.0000 H2O
-        -llnl_gamma           3.0    
-        log_k            9.2792 
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	HAsO2
-#	Enthalpy of formation:	-0 kcal/mol
-        -analytic 3.1290e+002    9.3052e-002   -6.5052e+003   -1.2510e+002   -1.1058e+002
-#       -Range:  0-200
-
-1.0000 H2AsO4- + 1.0000 H+ + 1.0000 F-  =  HAsO3F- +1.0000 H2O
-        -llnl_gamma           4.0    
-        log_k           +46.1158
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	HAsO3F-
-#	Enthalpy of formation:	-0 kcal/mol
- 
-1.0000 H2AsO4-  =  HAsO4-- +1.0000 H+
-        -llnl_gamma           4.0    
-        log_k           -6.7583
-	-delta_H	3.22168	kJ/mol	# Calculated enthalpy of reaction	HAsO4-2
-#	Enthalpy of formation:	-216.62 kcal/mol
-        -analytic -8.4546e+001 -3.4630e-002 1.1829e+003 3.3997e+001 1.8483e+001
-#       -Range:  0-300
-
-3.0000 H+ + 2.0000 HS- + 1.0000 H2AsO3-  =  HAsS2 +3.0000 H2O
-        -llnl_gamma           3.0    
-        log_k           +30.4803
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	HAsS2
-#	Enthalpy of formation:	-0 kcal/mol
- 
-1.0000 H+ + 1.0000 BrO-  =  HBrO
-        -llnl_gamma           3.0    
-        log_k           +8.3889
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	HBrO
-#	Enthalpy of formation:	-0 kcal/mol
- 
-1.0000 H+ + 1.0000 Cyanide-  =  HCyanide
-        -llnl_gamma           3.0    
-        log_k           +9.2359
-	-delta_H	-43.5136	kJ/mol	# Calculated enthalpy of reaction	HCyanide
-#	Enthalpy of formation:	25.6 kcal/mol
-        -analytic 1.0536e+001 2.3105e-002 3.3038e+003 -7.7786e+000 5.1550e+001
-#       -Range:  0-300
-
-1.0000 H+ + 1.0000 Cl-  =  HCl
-        -llnl_gamma           3.0    
-        log_k           -0.67
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	HCl
-#	Enthalpy of formation:	-0 kcal/mol
-        -analytic 4.1893e+002 1.1103e-001 -1.1784e+004 -1.6697e+002 -1.8400e+002
-#       -Range:  0-300
-
-1.0000 H+ + 1.0000 ClO-  =  HClO
-        -llnl_gamma           3.0    
-        log_k           +7.5692
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	HClO
-#	Enthalpy of formation:	-0 kcal/mol
- 
-1.0000 H+ + 1.0000 ClO2-  =  HClO2
-        -llnl_gamma           3.0    
-        log_k           +3.1698
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	HClO2
-#	Enthalpy of formation:	-0 kcal/mol
- 
-2.0000 H2O + 1.0000 Co++  =  HCoO2- +3.0000 H+
-        -llnl_gamma           4.0    
-        log_k           -21.243
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	HCoO2-
-#	Enthalpy of formation:	-0 kcal/mol
- 
-1.0000 H+ + 1.0000 CrO4--  =  HCrO4-
-        -llnl_gamma           4.0    
-        log_k           +6.4944
-	-delta_H	2.9288	kJ/mol	# Calculated enthalpy of reaction	HCrO4-
-#	Enthalpy of formation:	-209.9 kcal/mol
-        -analytic 4.4944e+001 3.2740e-002 1.8400e+002 -1.9722e+001 2.8578e+000
-#       -Range:  0-300
-
-1.0000 H+ + 1.0000 F-  =  HF
-        -llnl_gamma           3.0    
-        log_k           +3.1681
-	-delta_H	13.87	kJ/mol	# Calculated enthalpy of reaction	HF
-#	Enthalpy of formation:	-76.835 kcal/mol
-        -analytic 8.6626e+001 3.2861e-002 -2.3026e+003 -3.4559e+001 -3.5956e+001
-#       -Range:  0-300
-
-2.0000 F- + 1.0000 H+  =  HF2-
-        -llnl_gamma           4.0    
-        log_k           +2.5509
-	-delta_H	20.7526	kJ/mol	# Calculated enthalpy of reaction	HF2-
-#	Enthalpy of formation:	-155.34 kcal/mol
-        -analytic 1.4359e+002 4.0866e-002 -4.6776e+003 -5.5574e+001 -7.3032e+001
-#       -Range:  0-300
-
-1.0000 IO3- + 1.0000 H+  =  HIO3
-        -llnl_gamma           3.0    
-        log_k           +0.4915
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	HIO3
-#	Enthalpy of formation:	-0 kcal/mol
- 
-1.0000 N3- + 1.0000 H+  =  HN3
-        -llnl_gamma           3.0    
-        log_k           +4.7001
-	-delta_H	-15	kJ/mol	# Calculated enthalpy of reaction	HN3
-#	Enthalpy of formation:	260.14 kJ/mol
-        -analytic 6.9976e+001 2.4359e-002 -7.1947e+002 -2.8339e+001 -1.2242e+001
-#       -Range:  0-200
-
-1.0000 NO2- + 1.0000 H+  =  HNO2
-        -llnl_gamma           3.0    
-        log_k           +3.2206
-	-delta_H	-14.782	kJ/mol	# Calculated enthalpy of reaction	HNO2
-#	Enthalpy of formation:	-119.382 kJ/mol
-        -analytic 1.9653e+000 -1.1603e-004 0.0000e+000 0.0000e+000 1.1569e+005
-#       -Range:  0-200
-
-1.0000 NO3- + 1.0000 H+  =  HNO3
-        -llnl_gamma           3.0    
-        log_k           -1.3025
-	-delta_H	16.8155	kJ/mol	# Calculated enthalpy of reaction	HNO3
-#	Enthalpy of formation:	-45.41 kcal/mol
-        -analytic 9.9744e+001 3.4866e-002 -3.0975e+003 -4.0830e+001 -4.8363e+001
-#       -Range:  0-300
-
-2.0000 HPO4-- + 1.0000 H+  =  HP2O7--- +1.0000 H2O
-        -llnl_gamma           4.0    
-        log_k           +5.4498
-	-delta_H	23.3326	kJ/mol	# Calculated enthalpy of reaction	HP2O7-3
-#	Enthalpy of formation:	-2274.99 kJ/mol
-        -analytic 3.9159e+002 1.5438e-001 -8.7071e+003 -1.6283e+002 -1.3598e+002
-#       -Range:  0-300
-
-2.0000 H+ + 1.0000 HPO4-- + 1.0000 F-  =  HPO3F- +1.0000 H2O
-        -llnl_gamma           4.0    
-        log_k           +11.2988
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	HPO3F-
-#	Enthalpy of formation:	-0 kcal/mol
- 
-1.0000 RuO4 + 1.0000 H2O  =  HRuO5- +1.0000 H+
-        -llnl_gamma           4.0    
-        log_k           -11.5244
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	HRuO5-
-#	Enthalpy of formation:	-0 kcal/mol
- 
-1.0000 H+ + 1.0000 S2O3--  =  HS2O3-
-        -llnl_gamma           4.0    
-        log_k            1.0139
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	HS2O3-
-#	Enthalpy of formation:	-0 kcal/mol
- 
-1.0000 SO3-- + 1.0000 H+  =  HSO3-
-        -llnl_gamma           4.0    
-        log_k           +7.2054
-	-delta_H	9.33032	kJ/mol	# Calculated enthalpy of reaction	HSO3-
-#	Enthalpy of formation:	-149.67 kcal/mol
-        -analytic 5.5899e+001 3.3623e-002 -5.0120e+002 -2.3040e+001 -7.8373e+000
-#       -Range:  0-300
-
-1.0000 SO4-- + 1.0000 H+  =  HSO4-
-        -llnl_gamma           4.0    
-        log_k           +1.9791
-	-delta_H	20.5016	kJ/mol	# Calculated enthalpy of reaction	HSO4-
-#	Enthalpy of formation:	-212.5 kcal/mol
-        -analytic 4.9619e+001 3.0368e-002 -1.1558e+003 -2.1335e+001 -1.8051e+001
-#       -Range:  0-300
-
-4.0000 HS- + 3.0000 H+ + 2.0000 Sb(OH)3  =  HSb2S4- +6.0000 H2O
-        -llnl_gamma           4.0    
-        log_k           +50.6100
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	HSb2S4-
-#	Enthalpy of formation:	-0 kcal/mol
-        -analytic 1.7540e+002 8.2177e-002 1.0786e+004 -7.4874e+001 1.6826e+002
-#       -Range:  0-300
-
-1.0000 SeO3-- + 1.0000 H+  =  HSeO3-
-        -llnl_gamma           4.0    
-        log_k           +7.2861
-	-delta_H	-5.35552	kJ/mol	# Calculated enthalpy of reaction	HSeO3-
-#	Enthalpy of formation:	-122.98 kcal/mol
-        -analytic 5.0427e+001 3.2250e-002 2.9603e+002 -2.1711e+001 4.6044e+000
-#       -Range:  0-300
-
-1.0000 SeO4-- + 1.0000 H+  =  HSeO4-
-        -llnl_gamma           4.0    
-        log_k           +1.9058
-	-delta_H	17.5728	kJ/mol	# Calculated enthalpy of reaction	HSeO4-
-#	Enthalpy of formation:	-139 kcal/mol
-        -analytic 1.4160e+002 3.9801e-002 -4.5392e+003 -5.5088e+001 -7.0872e+001
-#       -Range:  0-300
-
-1.0000 SiO2 + 1.0000 H2O  =  HSiO3- +1.0000 H+
-        -llnl_gamma           4.0    
-        log_k           -9.9525
-	-delta_H	25.991	kJ/mol	# Calculated enthalpy of reaction	HSiO3-
-#	Enthalpy of formation:	-271.88 kcal/mol
-        -analytic 6.4211e+001 -2.4872e-002 -1.2707e+004 -1.4681e+001 1.0853e+006
-#       -Range:  0-300
-
-1.0000 TcO4-- + 1.0000 H+  =  HTcO4-
-        -llnl_gamma           4.0    
-        log_k           +8.7071
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	HTcO4-
-#	Enthalpy of formation:	-0 kcal/mol
- 
-2.0000 H2O + 1.0000 VO2+ =  HVO4-- +3.0000 H+
-        -llnl_gamma           4.0    
-        log_k           -15.1553
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	HVO4-2
-#	Enthalpy of formation:	-0 kcal/mol
-        -analytic -7.0660e+001   -5.2457e-002   -3.5380e+003    3.3534e+001   -5.5186e+001
-#       -Range:  0-300
-
-5.0000 H2O + 1.0000 Hf++++  =  Hf(OH)5- +5.0000 H+
-        -llnl_gamma           4.0    
-        log_k           -17.1754
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Hf(OH)5-
-#	Enthalpy of formation:	-0 kcal/mol
- 
-1.0000 Hf++++ + 1.0000 H2O  =  HfOH+++ +1.0000 H+
-        -llnl_gamma           5.0    
-        log_k           -0.2951
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	HfOH+3
-#	Enthalpy of formation:	-0 kcal/mol
- 
-2.0000 CH3COOH + 1.0000 Hg++  =  Hg(CH3COO)2 +2.0000 H+
-        -llnl_gamma           3.0    
-        log_k           -2.6242
-	-delta_H	-30.334	kJ/mol	# Calculated enthalpy of reaction	Hg(CH3COO)2
-#	Enthalpy of formation:	-198.78 kcal/mol
-        -analytic -2.1959e+001 2.7774e-003 -3.2500e+003 7.7351e+000 9.1508e+005
-#       -Range:  0-300
-
-3.0000 CH3COOH + 1.0000 Hg++  =  Hg(CH3COO)3- +3.0000 H+
-        -llnl_gamma           4.0    
-        log_k           -4.3247
-	-delta_H	-59.7057	kJ/mol	# Calculated enthalpy of reaction	Hg(CH3COO)3-
-#	Enthalpy of formation:	-321.9 kcal/mol
-        -analytic 2.1656e+001 -2.0392e-003 -1.2866e+004 -3.2932e+000 2.3073e+006
-#       -Range:  0-300
-
-1.0000 Hg++ + 1.0000 CH3COOH  =  HgCH3COO+ +1.0000 H+
-        -llnl_gamma           4.0    
-        log_k           -0.4691
-	-delta_H	-16.5686	kJ/mol	# Calculated enthalpy of reaction	HgCH3COO+
-#	Enthalpy of formation:	-79.39 kcal/mol
-        -analytic -1.6355e+001 1.9446e-003 -2.6676e+002 5.1978e+000 2.9805e+005
-#       -Range:  0-300
-
-2.0000 CH3COOH + 1.0000 Ho+++  =  Ho(CH3COO)2+ +2.0000 H+
-        -llnl_gamma           4.0    
-        log_k           -4.9844
-	-delta_H	-28.1583	kJ/mol	# Calculated enthalpy of reaction	Ho(CH3COO)2+
-#	Enthalpy of formation:	-407.93 kcal/mol
-        -analytic -2.7925e+001 2.5599e-003 -1.4779e+003 8.0785e+000 6.3736e+005
-#       -Range:  0-300
-
-3.0000 CH3COOH + 1.0000 Ho+++  =  Ho(CH3COO)3 +3.0000 H+
-        -llnl_gamma           3.0    
-        log_k           -8.3783
-	-delta_H	-47.5721	kJ/mol	# Calculated enthalpy of reaction	Ho(CH3COO)3
-#	Enthalpy of formation:	-528.67 kcal/mol
-        -analytic -6.5547e+001 -1.1963e-004 -1.8887e+002 1.9796e+001 7.9041e+005
-#       -Range:  0-300
-
-2.0000 HCO3- + 1.0000 Ho+++  =  Ho(CO3)2- +2.0000 H+
-        -llnl_gamma           4.0    
-        log_k           -7.3576
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Ho(CO3)2-
-#	Enthalpy of formation:	-0 kcal/mol
- 
-2.0000 HPO4-- + 1.0000 Ho+++  =  Ho(HPO4)2-
-        -llnl_gamma           4.0    
-        log_k           +9.9000
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Ho(HPO4)2-
-#	Enthalpy of formation:	-0 kcal/mol
- 
-2.0000 HPO4-- + 1.0000 Ho+++  =  Ho(PO4)2--- +2.0000 H+
-        -llnl_gamma           4.0    
-        log_k           -3.3437
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Ho(PO4)2-3
-#	Enthalpy of formation:	-0 kcal/mol
- 
-2.0000 SO4-- + 1.0000 Ho+++  =  Ho(SO4)2-
-        -llnl_gamma           4.0    
-        log_k           +4.9000
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Ho(SO4)2-
-#	Enthalpy of formation:	-0 kcal/mol
- 
-1.0000 Ho+++ + 1.0000 CH3COOH  =  HoCH3COO++ +1.0000 H+
-        -llnl_gamma           4.5    
-        log_k           -2.1184
-	-delta_H	-14.3093	kJ/mol	# Calculated enthalpy of reaction	HoCH3COO+2
-#	Enthalpy of formation:	-288.52 kcal/mol
-        -analytic -1.8265e+001 1.0753e-003 -6.0695e+002 5.7211e+000 3.3055e+005
-#       -Range:  0-300
-
-1.0000 Ho+++ + 1.0000 HCO3-  =  HoCO3+ +1.0000 H+
-        -llnl_gamma           4.0    
-        log_k           -2.2591
-	-delta_H	89.1108	kJ/mol	# Calculated enthalpy of reaction	HoCO3+
-#	Enthalpy of formation:	-312.6 kcal/mol
-        -analytic 2.3773e+002 5.4448e-002 -6.9916e+003 -9.4063e+001 -1.0917e+002
-#       -Range:  0-300
-
-1.0000 Ho+++ + 1.0000 Cl-  =  HoCl++
-        -llnl_gamma           4.5    
-        log_k           +0.2353
-	-delta_H	13.9453	kJ/mol	# Calculated enthalpy of reaction	HoCl+2
-#	Enthalpy of formation:	-205.6 kcal/mol
-        -analytic 7.3746e+001 3.7733e-002 -1.5627e+003 -3.2126e+001 -2.4407e+001
-#       -Range:  0-300
-
-2.0000 Cl- + 1.0000 Ho+++  =  HoCl2+
-        -llnl_gamma           4.0    
-        log_k           -0.0425
-	-delta_H	17.8489	kJ/mol	# Calculated enthalpy of reaction	HoCl2+
-#	Enthalpy of formation:	-244.6 kcal/mol
-        -analytic 1.9928e+002 7.9025e-002 -4.7775e+003 -8.3582e+001 -7.4607e+001
-#       -Range:  0-300
-
-3.0000 Cl- + 1.0000 Ho+++  =  HoCl3
-        -llnl_gamma           3.0    
-        log_k           -0.4669
-	-delta_H	10.0374	kJ/mol	# Calculated enthalpy of reaction	HoCl3
-#	Enthalpy of formation:	-286.4 kcal/mol
-        -analytic 3.8608e+002 1.2638e-001 -9.8339e+003 -1.5809e+002 -1.5356e+002
-#       -Range:  0-300
-
-4.0000 Cl- + 1.0000 Ho+++  =  HoCl4-
-        -llnl_gamma           4.0    
-        log_k           -0.8913
-	-delta_H	-12.4181	kJ/mol	# Calculated enthalpy of reaction	HoCl4-
-#	Enthalpy of formation:	-331.7 kcal/mol
-        -analytic 4.2179e+002 1.2576e-001 -1.0495e+004 -1.7172e+002 -1.6388e+002
-#       -Range:  0-300
-
-1.0000 Ho+++ + 1.0000 F-  =  HoF++
-        -llnl_gamma           4.5    
-        log_k           +4.7352
-	-delta_H	22.3844	kJ/mol	# Calculated enthalpy of reaction	HoF+2
-#	Enthalpy of formation:	-243.8 kcal/mol
-        -analytic 9.5294e+001 4.1702e-002 -2.4460e+003 -3.8296e+001 -3.8195e+001
-#       -Range:  0-300
-
-2.0000 F- + 1.0000 Ho+++  =  HoF2+
-        -llnl_gamma           4.0    
-        log_k           +8.2976
-	-delta_H	11.7152	kJ/mol	# Calculated enthalpy of reaction	HoF2+
-#	Enthalpy of formation:	-326.5 kcal/mol
-        -analytic 2.2330e+002 8.3497e-002 -4.9105e+003 -9.0272e+001 -7.6690e+001
-#       -Range:  0-300
-
-3.0000 F- + 1.0000 Ho+++  =  HoF3
-        -llnl_gamma           3.0    
-        log_k           +10.9071
-	-delta_H	-12.7612	kJ/mol	# Calculated enthalpy of reaction	HoF3
-#	Enthalpy of formation:	-412.5 kcal/mol
-        -analytic 4.1587e+002 1.3308e-001 -9.2193e+003 -1.6717e+002 -1.4398e+002
-#       -Range:  0-300
-
-4.0000 F- + 1.0000 Ho+++  =  HoF4-
-        -llnl_gamma           4.0    
-        log_k           +13.0035
-	-delta_H	-57.7392	kJ/mol	# Calculated enthalpy of reaction	HoF4-
-#	Enthalpy of formation:	-503.4 kcal/mol
-        -analytic 4.4575e+002 1.3182e-001 -8.5485e+003 -1.7916e+002 -1.3352e+002
-#       -Range:  0-300
-
-1.0000 Ho+++ + 1.0000 HPO4-- + 1.0000 H+  =  HoH2PO4++
-        -llnl_gamma           4.5    
-        log_k           +9.4484
-	-delta_H	-17.9284	kJ/mol	# Calculated enthalpy of reaction	HoH2PO4+2
-#	Enthalpy of formation:	-482.1 kcal/mol
-        -analytic 1.0273e+002 6.3161e-002 5.5160e+002 -4.6035e+001 8.5766e+000
-#       -Range:  0-300
-
-1.0000 Ho+++ + 1.0000 HCO3-  =  HoHCO3++
-        -llnl_gamma           4.5    
-        log_k           +1.6991
-	-delta_H	7.52283	kJ/mol	# Calculated enthalpy of reaction	HoHCO3+2
-#	Enthalpy of formation:	-332.1 kcal/mol
-        -analytic 3.3420e+001 3.1394e-002 1.9804e+002 -1.6859e+001 3.0801e+000
-#       -Range:  0-300
-
-1.0000 Ho+++ + 1.0000 HPO4--  =  HoHPO4+
-        -llnl_gamma           4.0    
-        log_k           +5.8000
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	HoHPO4+
-#	Enthalpy of formation:	-0 kcal/mol
- 
-1.0000 NO3- + 1.0000 Ho+++  =  HoNO3++
-        -llnl_gamma           4.5    
-        log_k           +0.2148
-	-delta_H	-30.0035	kJ/mol	# Calculated enthalpy of reaction	HoNO3+2
-#	Enthalpy of formation:	-225.6 kcal/mol
-        -analytic 1.1069e+001 2.5142e-002 2.3943e+003 -1.0650e+001 3.7358e+001
-#       -Range:  0-300
-
-1.0000 Ho+++ + 1.0000 H2O  =  HoO+ +2.0000 H+
-        -llnl_gamma           4.0    
-        log_k           -16.0438
-	-delta_H	108.437	kJ/mol	# Calculated enthalpy of reaction	HoO+
-#	Enthalpy of formation:	-211.4 kcal/mol
-        -analytic 1.9152e+002 3.0627e-002 -1.3817e+004 -6.8846e+001 -2.1565e+002
-#       -Range:  0-300
-
-2.0000 H2O + 1.0000 Ho+++  =  HoO2- +4.0000 H+
-        -llnl_gamma           4.0    
-        log_k           -33.4804
-	-delta_H	274.613	kJ/mol	# Calculated enthalpy of reaction	HoO2-
-#	Enthalpy of formation:	-240 kcal/mol
-        -analytic 1.7987e+002 1.2731e-002 -2.0007e+004 -6.0642e+001 -3.1224e+002
-#       -Range:  0-300
-
-2.0000 H2O + 1.0000 Ho+++  =  HoO2H +3.0000 H+
-        -llnl_gamma           3.0    
-        log_k           -24.5377
-	-delta_H	216.873	kJ/mol	# Calculated enthalpy of reaction	HoO2H
-#	Enthalpy of formation:	-253.8 kcal/mol
-        -analytic 3.3877e+002 4.6282e-002 -2.2925e+004 -1.2133e+002 -3.5782e+002
-#       -Range:  0-300
-
-1.0000 Ho+++ + 1.0000 H2O  =  HoOH++ +1.0000 H+
-        -llnl_gamma           4.5    
-        log_k           -7.7609
-	-delta_H	76.6383	kJ/mol	# Calculated enthalpy of reaction	HoOH+2
-#	Enthalpy of formation:	-219 kcal/mol
-        -analytic 7.1326e+001 1.2657e-002 -6.2461e+003 -2.5018e+001 -9.7485e+001
-#       -Range:  0-300
-
-1.0000 Ho+++ + 1.0000 HPO4--  =  HoPO4 +1.0000 H+
-        -llnl_gamma           3.0    
-        log_k           +0.2782
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	HoPO4
-#	Enthalpy of formation:	-0 kcal/mol
- 
-1.0000 SO4-- + 1.0000 Ho+++  =  HoSO4+
-        -llnl_gamma           4.0    
-        log_k           +3.5697
-	-delta_H	20.5016	kJ/mol	# Calculated enthalpy of reaction	HoSO4+
-#	Enthalpy of formation:	-381.5 kcal/mol
-        -analytic 3.0709e+002 8.6579e-002 -9.0693e+003 -1.2078e+002 -1.4161e+002
-#       -Range:  0-300
-
-2.0000 CH3COOH + 1.0000 K+  =  K(CH3COO)2- +2.0000 H+
-        -llnl_gamma           4.0    
-        log_k           -10.2914
-	-delta_H	-1.79912	kJ/mol	# Calculated enthalpy of reaction	K(CH3COO)2-
-#	Enthalpy of formation:	-292.9 kcal/mol
-        -analytic -2.3036e+002 -4.6369e-002 7.0305e+003 8.4997e+001 1.0977e+002
-#       -Range:  0-300
-
-1.0000 K+ + 1.0000 Br-  =  KBr
-        -llnl_gamma           3.0    
-        log_k           -1.7372
-	-delta_H	12.5102	kJ/mol	# Calculated enthalpy of reaction	KBr
-#	Enthalpy of formation:	-86.32 kcal/mol
-        -analytic 1.1320e+002 3.4227e-002 -3.6401e+003 -4.5633e+001 -5.6833e+001
-#       -Range:  0-300
-
-1.0000 K+ + 1.0000 CH3COOH  =  KCH3COO +1.0000 H+
-        -llnl_gamma           3.0    
-        log_k           -5.0211
-	-delta_H	4.8116	kJ/mol	# Calculated enthalpy of reaction	KCH3COO
-#	Enthalpy of formation:	-175.22 kcal/mol
-        -analytic -2.6676e-001 -3.2675e-003 -1.7143e+003 -7.1907e-003 1.7726e+005
-#       -Range:  0-300
-
-1.0000 K+ + 1.0000 Cl-  =  KCl
-        -llnl_gamma           3.0    
-        log_k           -1.4946
-	-delta_H	14.1963	kJ/mol	# Calculated enthalpy of reaction	KCl
-#	Enthalpy of formation:	-96.81 kcal/mol
-        -analytic 1.3650e+002 3.8405e-002 -4.4014e+003 -5.4421e+001 -6.8721e+001
-#       -Range:  0-300
-
-1.0000 K+ + 1.0000 HPO4--  =  KHPO4-
-        -llnl_gamma           4.0    
-        log_k           +0.7800
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	KHPO4-
-#	Enthalpy of formation:	-0 kcal/mol
- 
-1.0000 SO4-- + 1.0000 K+ + 1.0000 H+  =  KHSO4
-        -llnl_gamma           3.0    
-        log_k           +0.8136
-	-delta_H	29.8319	kJ/mol	# Calculated enthalpy of reaction	KHSO4
-#	Enthalpy of formation:	-270.54 kcal/mol
-        -analytic 1.2620e+002 5.7349e-002 -3.3670e+003 -5.3003e+001 -5.2576e+001
-#       -Range:  0-300
-
-1.0000 K+ + 1.0000 I-  =  KI
-        -llnl_gamma           3.0    
-        log_k           -1.598
-	-delta_H	9.16296	kJ/mol	# Calculated enthalpy of reaction	KI
-#	Enthalpy of formation:	-71.68 kcal/mol
-        -analytic 1.0816e+002 3.3683e-002 -3.2143e+003 -4.4054e+001 -5.0187e+001
-#       -Range:  0-300
-
-1.0000 K+ + 1.0000 H2O  =  KOH +1.0000 H+
-        -llnl_gamma           3.0    
-        log_k           -14.46
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	KOH
-#	Enthalpy of formation:	-0 kcal/mol
- 
-2.0000 HPO4-- + 1.0000 K+  =  KP2O7--- +1.0000 H2O
-        -llnl_gamma           4.0    
-        log_k           -1.4286
-	-delta_H	34.1393	kJ/mol	# Calculated enthalpy of reaction	KP2O7-3
-#	Enthalpy of formation:	-2516.36 kJ/mol
-        -analytic 4.1930e+002 1.4676e-001 -1.1169e+004 -1.7255e+002 -1.7441e+002
-#       -Range:  0-300
-
-1.0000 SO4-- + 1.0000 K+  =  KSO4-
-        -llnl_gamma           4.0    
-        log_k           +0.8796
-	-delta_H	2.88696	kJ/mol	# Calculated enthalpy of reaction	KSO4-
-#	Enthalpy of formation:	-276.98 kcal/mol
-        -analytic 9.9073e+001 3.7817e-002 -2.1628e+003 -4.1297e+001 -3.3779e+001
-#       -Range:  0-300
-
-2.0000 CH3COOH + 1.0000 La+++  =  La(CH3COO)2+ +2.0000 H+
-        -llnl_gamma           4.0    
-        log_k           -5.3949
-	-delta_H	-23.1375	kJ/mol	# Calculated enthalpy of reaction	La(CH3COO)2+
-#	Enthalpy of formation:	-407.33 kcal/mol
-        -analytic -1.2805e+001 2.8482e-003 -2.2521e+003 2.9108e+000 6.1659e+005
-#       -Range:  0-300
-
-3.0000 CH3COOH + 1.0000 La+++  =  La(CH3COO)3 +3.0000 H+
-        -llnl_gamma           3.0    
-        log_k           -8.5982
-	-delta_H	-41.9237	kJ/mol	# Calculated enthalpy of reaction	La(CH3COO)3
-#	Enthalpy of formation:	-527.92 kcal/mol
-        -analytic -3.3456e+001 1.2371e-003 -1.5978e+003 8.6343e+000 7.5717e+005
-#       -Range:  0-300
-
-2.0000 HCO3- + 1.0000 La+++  =  La(CO3)2- +2.0000 H+
-        -llnl_gamma           4.0    
-        log_k           -8.8576
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	La(CO3)2-
-#	Enthalpy of formation:	-0 kcal/mol
- 
-2.0000 HPO4-- + 1.0000 La+++  =  La(HPO4)2-
-        -llnl_gamma           4.0    
-        log_k           +8.4000
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	La(HPO4)2-
-#	Enthalpy of formation:	-0 kcal/mol
- 
-2.0000 HPO4-- + 1.0000 La+++  =  La(PO4)2--- +2.0000 H+
-        -llnl_gamma           4.0    
-        log_k           -7.0437
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	La(PO4)2-3
-#	Enthalpy of formation:	-0 kcal/mol
- 
-2.0000 SO4-- + 1.0000 La+++  =  La(SO4)2-
-        -llnl_gamma           4.0    
-        log_k           +5.1000
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	La(SO4)2-
-#	Enthalpy of formation:	-0 kcal/mol
- 
-2.0000 La+++ + 2.0000 H2O  =  La2(OH)2++++ +2.0000 H+
-        -llnl_gamma           5.5    
-        log_k           -22.9902
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	La2(OH)2+4
-#	Enthalpy of formation:	-0 kcal/mol
- 
-9.0000 H2O + 5.0000 La+++  =  La5(OH)9+6 +9.0000 H+
-        -llnl_gamma           6.0    
-        log_k           -71.1557
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	La5(OH)9+6
-#	Enthalpy of formation:	-0 kcal/mol
- 
-1.0000 La+++ + 1.0000 CH3COOH  =  LaCH3COO++ +1.0000 H+
-        -llnl_gamma           4.5    
-        log_k           -2.2063
-	-delta_H	-12.5938	kJ/mol	# Calculated enthalpy of reaction	LaCH3COO+2
-#	Enthalpy of formation:	-288.71 kcal/mol
-        -analytic -1.0803e+001 8.5239e-004 -1.1143e+003 3.3273e+000 3.4305e+005
-#       -Range:  0-300
-
-1.0000 La+++ + 1.0000 HCO3-  =  LaCO3+ +1.0000 H+
-        -llnl_gamma           4.0    
-        log_k           -3.212
-	-delta_H	89.5292	kJ/mol	# Calculated enthalpy of reaction	LaCO3+
-#	Enthalpy of formation:	-313.1 kcal/mol
-        -analytic 2.3046e+002 5.2419e-002 -7.1063e+003 -9.1109e+001 -1.1095e+002
-#       -Range:  0-300
-
-1.0000 La+++ + 1.0000 Cl-  =  LaCl++
-        -llnl_gamma           4.5    
-        log_k           +0.3086
-	-delta_H	14.3637	kJ/mol	# Calculated enthalpy of reaction	LaCl+2
-#	Enthalpy of formation:	-206.1 kcal/mol
-        -analytic 7.5802e+001 3.6641e-002 -1.7234e+003 -3.2578e+001 -2.6914e+001
-#       -Range:  0-300
-
-2.0000 Cl- + 1.0000 La+++  =  LaCl2+
-        -llnl_gamma           4.0    
-        log_k           -0.0425
-	-delta_H	19.1041	kJ/mol	# Calculated enthalpy of reaction	LaCl2+
-#	Enthalpy of formation:	-244.9 kcal/mol
-        -analytic 2.1632e+002 7.9274e-002 -5.5883e+003 -8.9400e+001 -8.7264e+001
-#       -Range:  0-300
-
-3.0000 Cl- + 1.0000 La+++  =  LaCl3
-        -llnl_gamma           3.0    
-        log_k           -0.3936
-	-delta_H	12.5478	kJ/mol	# Calculated enthalpy of reaction	LaCl3
-#	Enthalpy of formation:	-286.4 kcal/mol
-        -analytic 4.2210e+002 1.2792e-001 -1.1444e+004 -1.7062e+002 -1.7869e+002
-#       -Range:  0-300
-
-4.0000 Cl- + 1.0000 La+++  =  LaCl4-
-        -llnl_gamma           4.0    
-        log_k           -0.818
-	-delta_H	-7.81571	kJ/mol	# Calculated enthalpy of reaction	LaCl4-
-#	Enthalpy of formation:	-331.2 kcal/mol
-        -analytic 4.8802e+002 1.3053e-001 -1.3344e+004 -1.9518e+002 -2.0836e+002
-#       -Range:  0-300
-
-1.0000 La+++ + 1.0000 F-  =  LaF++
-        -llnl_gamma           4.5    
-        log_k           +3.8556
-	-delta_H	26.5684	kJ/mol	# Calculated enthalpy of reaction	LaF+2
-#	Enthalpy of formation:	-243.4 kcal/mol
-        -analytic 9.6765e+001 4.0513e-002 -2.8042e+003 -3.8617e+001 -4.3785e+001
-#       -Range:  0-300
-
-2.0000 F- + 1.0000 La+++  =  LaF2+
-        -llnl_gamma           4.0    
-        log_k           +6.6850
-	-delta_H	19.6648	kJ/mol	# Calculated enthalpy of reaction	LaF2+
-#	Enthalpy of formation:	-325.2 kcal/mol
-        -analytic 2.3923e+002 8.3559e-002 -6.0536e+003 -9.5821e+001 -9.4531e+001
-#       -Range:  0-300
-
-3.0000 F- + 1.0000 La+++  =  LaF3
-        -llnl_gamma           3.0    
-        log_k           +8.7081
-	-delta_H	-0.6276	kJ/mol	# Calculated enthalpy of reaction	LaF3
-#	Enthalpy of formation:	-410.2 kcal/mol
-        -analytic 4.5123e+002 1.3460e-001 -1.1334e+004 -1.7967e+002 -1.7699e+002
-#       -Range:  0-300
-
-4.0000 F- + 1.0000 La+++  =  LaF4-
-        -llnl_gamma           4.0    
-        log_k           +10.3647
-	-delta_H	-41.4216	kJ/mol	# Calculated enthalpy of reaction	LaF4-
-#	Enthalpy of formation:	-500.1 kcal/mol
-        -analytic 5.0747e+002 1.3563e-001 -1.1903e+004 -2.0108e+002 -1.8588e+002
-#       -Range:  0-300
-
-1.0000 La+++ + 1.0000 HPO4-- + 1.0000 H+  =  LaH2PO4++
-        -llnl_gamma           4.5    
-        log_k           +9.7417
-	-delta_H	-18.3468	kJ/mol	# Calculated enthalpy of reaction	LaH2PO4+2
-#	Enthalpy of formation:	-482.8 kcal/mol
-        -analytic 1.0530e+002 6.2177e-002 4.0686e+002 -4.6642e+001 6.3174e+000
-#       -Range:  0-300
-
-1.0000 La+++ + 1.0000 HCO3-  =  LaHCO3++
-        -llnl_gamma           4.5    
-        log_k           +1.9923
-	-delta_H	6.68603	kJ/mol	# Calculated enthalpy of reaction	LaHCO3+2
-#	Enthalpy of formation:	-332.9 kcal/mol
-        -analytic 3.6032e+001 3.0405e-002 5.1281e+001 -1.7478e+001 7.8933e-001
-#       -Range:  0-300
-
-1.0000 La+++ + 1.0000 HPO4--  =  LaHPO4+
-        -llnl_gamma           4.0    
-        log_k           +5.1000
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	LaHPO4+
-#	Enthalpy of formation:	-0 kcal/mol
- 
-1.0000 NO3- + 1.0000 La+++  =  LaNO3++
-        -llnl_gamma           4.5    
-        log_k           +0.5813
-	-delta_H	-29.1667	kJ/mol	# Calculated enthalpy of reaction	LaNO3+2
-#	Enthalpy of formation:	-226 kcal/mol
-        -analytic 1.4136e+001 2.4247e-002 2.1998e+003 -1.1371e+001 3.4322e+001
-#       -Range:  0-300
-
-1.0000 La+++ + 1.0000 H2O  =  LaO+ +2.0000 H+
-        -llnl_gamma           4.0    
-        log_k           -18.1696
-	-delta_H	121.407	kJ/mol	# Calculated enthalpy of reaction	LaO+
-#	Enthalpy of formation:	-208.9 kcal/mol
-        -analytic 1.8691e+002 2.9275e-002 -1.4385e+004 -6.6906e+001 -2.2452e+002
-#       -Range:  0-300
-
-2.0000 H2O + 1.0000 La+++  =  LaO2- +4.0000 H+
-        -llnl_gamma           4.0    
-        log_k           -40.8105
-	-delta_H	318.126	kJ/mol	# Calculated enthalpy of reaction	LaO2-
-#	Enthalpy of formation:	-230.2 kcal/mol
-        -analytic 1.8374e+002 1.2355e-002 -2.2472e+004 -6.1779e+001 -3.5070e+002
-#       -Range:  0-300
-
-2.0000 H2O + 1.0000 La+++  =  LaO2H +3.0000 H+
-        -llnl_gamma           3.0    
-        log_k           -27.9095
-	-delta_H	237.375	kJ/mol	# Calculated enthalpy of reaction	LaO2H
-#	Enthalpy of formation:	-249.5 kcal/mol
-        -analytic 3.3862e+002 4.4808e-002 -2.4083e+004 -1.2088e+002 -3.7589e+002
-#       -Range:  0-300
-
-1.0000 La+++ + 1.0000 H2O  =  LaOH++ +1.0000 H+
-        -llnl_gamma           4.5    
-        log_k           -8.6405
-	-delta_H	82.4959	kJ/mol	# Calculated enthalpy of reaction	LaOH+2
-#	Enthalpy of formation:	-218.2 kcal/mol
-        -analytic 6.5529e+001 1.1104e-002 -6.3920e+003 -2.2646e+001 -9.9760e+001
-#       -Range:  0-300
-
-1.0000 La+++ + 1.0000 HPO4--  =  LaPO4 +1.0000 H+
-        -llnl_gamma           3.0    
-        log_k           -1.3618
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	LaPO4
-#	Enthalpy of formation:	-0 kcal/mol
- 
-1.0000 SO4-- + 1.0000 La+++  =  LaSO4+
-        -llnl_gamma           4.0    
-        log_k           +3.6430
-	-delta_H	18.4096	kJ/mol	# Calculated enthalpy of reaction	LaSO4+
-#	Enthalpy of formation:	-382.6 kcal/mol
-        -analytic 3.0657e+002 8.4093e-002 -9.1074e+003 -1.2019e+002 -1.4220e+002
-#       -Range:  0-300
-
-2.0000 CH3COOH + 1.0000 Li+  =  Li(CH3COO)2- +2.0000 H+
-        -llnl_gamma           4.0    
-        log_k           -9.2674
-	-delta_H	-24.7609	kJ/mol	# Calculated enthalpy of reaction	Li(CH3COO)2-
-#	Enthalpy of formation:	-304.67 kcal/mol
-        -analytic -3.3702e+002 -6.0849e-002 1.1952e+004 1.2359e+002 1.8659e+002
-#       -Range:  0-300
-
-1.0000 Li+ + 1.0000 CH3COOH  =  LiCH3COO +1.0000 H+
-        -llnl_gamma           3.0    
-        log_k           -4.4589
-	-delta_H	-6.64419	kJ/mol	# Calculated enthalpy of reaction	LiCH3COO
-#	Enthalpy of formation:	-184.24 kcal/mol
-        -analytic -3.8391e+000 -7.3938e-004 -1.0829e+003 3.4134e-001 2.1318e+005
-#       -Range:  0-300
-
-1.0000 Li+ + 1.0000 Cl-  =  LiCl
-        -llnl_gamma           3.0    
-        log_k           -1.5115
-	-delta_H	3.36812	kJ/mol	# Calculated enthalpy of reaction	LiCl
-#	Enthalpy of formation:	-105.68 kcal/mol
-        -analytic 1.2484e+002 4.1941e-002 -3.2439e+003 -5.1708e+001 -5.0655e+001
-#       -Range:  0-300
-
-1.0000 Li+ + 1.0000 H2O  =  LiOH +1.0000 H+
-        -llnl_gamma           3.0    
-        log_k           -13.64
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	LiOH
-#	Enthalpy of formation:	-0 kcal/mol
- 
-1.0000 SO4-- + 1.0000 Li+  =  LiSO4-
-        -llnl_gamma           4.0    
-        log_k           +0.7700
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	LiSO4-
-#	Enthalpy of formation:	-0 kcal/mol
- 
-2.0000 CH3COOH + 1.0000 Lu+++  =  Lu(CH3COO)2+ +2.0000 H+
-        -llnl_gamma           4.0    
-        log_k           -4.9625
-	-delta_H	-38.5346	kJ/mol	# Calculated enthalpy of reaction	Lu(CH3COO)2+
-#	Enthalpy of formation:	-409.31 kcal/mol
-        -analytic -2.7341e+001 2.5097e-003 -1.4157e+003 7.5026e+000 6.9682e+005
-#       -Range:  0-300
-
-3.0000 CH3COOH + 1.0000 Lu+++  =  Lu(CH3COO)3 +3.0000 H+
-        -llnl_gamma           3.0    
-        log_k           -8.3489
-	-delta_H	-64.5173	kJ/mol	# Calculated enthalpy of reaction	Lu(CH3COO)3
-#	Enthalpy of formation:	-531.62 kcal/mol
-        -analytic -5.0225e+001 3.3508e-003 -6.2901e+002 1.3262e+001 9.0737e+005
-#       -Range:  0-300
-
-2.0000 HCO3- + 1.0000 Lu+++  =  Lu(CO3)2- +2.0000 H+
-        -llnl_gamma           4.0    
-        log_k           -6.8576
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Lu(CO3)2-
-#	Enthalpy of formation:	-0 kcal/mol
- 
-2.0000 HPO4-- + 1.0000 Lu+++  =  Lu(HPO4)2-
-        -llnl_gamma           4.0    
-        log_k           +10.3000
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Lu(HPO4)2-
-#	Enthalpy of formation:	-0 kcal/mol
- 
-2.0000 HPO4-- + 1.0000 Lu+++  =  Lu(PO4)2--- +2.0000 H+
-        -llnl_gamma           4.0    
-        log_k           -2.7437
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Lu(PO4)2-3
-#	Enthalpy of formation:	-0 kcal/mol
- 
-2.0000 SO4-- + 1.0000 Lu+++  =  Lu(SO4)2-
-        -llnl_gamma           4.0    
-        log_k           +5.3000
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Lu(SO4)2-
-#	Enthalpy of formation:	-0 kcal/mol
- 
-1.0000 Lu+++ + 1.0000 CH3COOH  =  LuCH3COO++ +1.0000 H+
-        -llnl_gamma           4.5    
-        log_k           -2.1037
-	-delta_H	-18.9703	kJ/mol	# Calculated enthalpy of reaction	LuCH3COO+2
-#	Enthalpy of formation:	-288.534 kcal/mol
-        -analytic -6.5982e+000 2.4512e-003 -1.2666e+003 1.4226e+000 4.0045e+005
-#       -Range:  0-300
-
-1.0000 Lu+++ + 1.0000 HCO3-  =  LuCO3+ +1.0000 H+
-        -llnl_gamma           4.0    
-        log_k           -2.0392
-	-delta_H	78.2324	kJ/mol	# Calculated enthalpy of reaction	LuCO3+
-#	Enthalpy of formation:	-314.1 kcal/mol
-        -analytic 2.3840e+002 5.4774e-002 -6.8317e+003 -9.4500e+001 -1.0667e+002
-#       -Range:  0-300
-
-1.0000 Lu+++ + 1.0000 Cl-  =  LuCl++
-        -llnl_gamma           4.5    
-        log_k           -0.0579
-	-delta_H	13.5269	kJ/mol	# Calculated enthalpy of reaction	LuCl+2
-#	Enthalpy of formation:	-204.6 kcal/mol
-        -analytic 6.6161e+001 3.6521e-002 -1.2938e+003 -2.9397e+001 -2.0209e+001
-#       -Range:  0-300
-
-2.0000 Cl- + 1.0000 Lu+++  =  LuCl2+
-        -llnl_gamma           4.0    
-        log_k           -0.6289
-	-delta_H	15.7569	kJ/mol	# Calculated enthalpy of reaction	LuCl2+
-#	Enthalpy of formation:	-244 kcal/mol
-        -analytic 1.8608e+002 7.7283e-002 -4.2349e+003 -7.9007e+001 -6.6137e+001
-#       -Range:  0-300
-
-3.0000 Cl- + 1.0000 Lu+++  =  LuCl3
-        -llnl_gamma           3.0    
-        log_k           -1.1999
-	-delta_H	3.56895	kJ/mol	# Calculated enthalpy of reaction	LuCl3
-#	Enthalpy of formation:	-286.846 kcal/mol
-        -analytic 3.7060e+002 1.2564e-001 -8.9374e+003 -1.5325e+002 -1.3957e+002
-#       -Range:  0-300
-
-4.0000 Cl- + 1.0000 Lu+++  =  LuCl4-
-        -llnl_gamma           4.0    
-        log_k           -1.771
-	-delta_H	-25.8069	kJ/mol	# Calculated enthalpy of reaction	LuCl4-
-#	Enthalpy of formation:	-333.8 kcal/mol
-        -analytic 3.8876e+002 1.2200e-001 -8.6965e+003 -1.6071e+002 -1.3582e+002
-#       -Range:  0-300
-
-1.0000 Lu+++ + 1.0000 F-  =  LuF++
-        -llnl_gamma           4.5    
-        log_k           +4.8085
-	-delta_H	25.7316	kJ/mol	# Calculated enthalpy of reaction	LuF+2
-#	Enthalpy of formation:	-241.9 kcal/mol
-        -analytic 9.0303e+001 4.0963e-002 -2.4140e+003 -3.6203e+001 -3.7694e+001
-#       -Range:  0-300
-
-2.0000 F- + 1.0000 Lu+++  =  LuF2+
-        -llnl_gamma           4.0    
-        log_k           +8.4442
-	-delta_H	14.2256	kJ/mol	# Calculated enthalpy of reaction	LuF2+
-#	Enthalpy of formation:	-324.8 kcal/mol
-        -analytic 2.1440e+002 8.2559e-002 -4.7009e+003 -8.6790e+001 -7.3417e+001
-#       -Range:  0-300
-
-3.0000 F- + 1.0000 Lu+++  =  LuF3
-        -llnl_gamma           3.0    
-        log_k           +11.0999
-	-delta_H	-12.3428	kJ/mol	# Calculated enthalpy of reaction	LuF3
-#	Enthalpy of formation:	-411.3 kcal/mol
-        -analytic 4.0247e+002 1.3233e-001 -8.6775e+003 -1.6232e+002 -1.3552e+002
-#       -Range:  0-300
-
-4.0000 F- + 1.0000 Lu+++  =  LuF4-
-        -llnl_gamma           4.0    
-        log_k           +13.2967
-	-delta_H	-64.0152	kJ/mol	# Calculated enthalpy of reaction	LuF4-
-#	Enthalpy of formation:	-503.8 kcal/mol
-        -analytic 4.2541e+002 1.3070e-001 -7.4276e+003 -1.7220e+002 -1.1603e+002
-#       -Range:  0-300
-
-1.0000 Lu+++ + 1.0000 HPO4-- + 1.0000 H+  =  LuH2PO4++
-        -llnl_gamma           4.5    
-        log_k           +9.5950
-	-delta_H	-23.786	kJ/mol	# Calculated enthalpy of reaction	LuH2PO4+2
-#	Enthalpy of formation:	-482.4 kcal/mol
-        -analytic 9.4223e+001 6.1797e-002 1.1102e+003 -4.3131e+001 1.7296e+001
-#       -Range:  0-300
-
-1.0000 Lu+++ + 1.0000 HCO3-  =  LuHCO3++
-        -llnl_gamma           4.5    
-        log_k           +1.9190
-	-delta_H	1.66523	kJ/mol	# Calculated enthalpy of reaction	LuHCO3+2
-#	Enthalpy of formation:	-332.4 kcal/mol
-        -analytic 2.3187e+001 2.9604e-002 8.1268e+002 -1.3252e+001 1.2674e+001
-#       -Range:  0-300
-
-1.0000 Lu+++ + 1.0000 HPO4--  =  LuHPO4+
-        -llnl_gamma           4.0    
-        log_k           +6.0000
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	LuHPO4+
-#	Enthalpy of formation:	-0 kcal/mol
- 
-1.0000 NO3- + 1.0000 Lu+++  =  LuNO3++
-        -llnl_gamma           4.5    
-        log_k           +0.5813
-	-delta_H	-41.7187	kJ/mol	# Calculated enthalpy of reaction	LuNO3+2
-#	Enthalpy of formation:	-227.3 kcal/mol
-        -analytic 1.7412e+000 2.3703e-002 3.2605e+003 -7.7334e+000 5.0876e+001
-#       -Range:  0-300
-
-1.0000 Lu+++ + 1.0000 H2O  =  LuO+ +2.0000 H+
-        -llnl_gamma           4.0    
-        log_k           -15.3108
-	-delta_H	99.6503	kJ/mol	# Calculated enthalpy of reaction	LuO+
-#	Enthalpy of formation:	-212.4 kcal/mol
-        -analytic 1.5946e+002 2.6603e-002 -1.2215e+004 -5.7276e+001 -1.9065e+002
-#       -Range:  0-300
-
-2.0000 H2O + 1.0000 Lu+++  =  LuO2- +4.0000 H+
-        -llnl_gamma           4.0    
-        log_k           -31.9411
-	-delta_H	258.713	kJ/mol	# Calculated enthalpy of reaction	LuO2-
-#	Enthalpy of formation:	-242.7 kcal/mol
-        -analytic 1.1522e+002 5.0221e-003 -1.6847e+004 -3.7244e+001 -2.6292e+002
-#       -Range:  0-300
-
-2.0000 H2O + 1.0000 Lu+++  =  LuO2H +3.0000 H+
-        -llnl_gamma           3.0    
-        log_k           -23.878
-	-delta_H	206.832	kJ/mol	# Calculated enthalpy of reaction	LuO2H
-#	Enthalpy of formation:	-255.1 kcal/mol
-        -analytic 2.8768e+002 4.2338e-002 -2.0443e+004 -1.0330e+002 -3.1907e+002
-#       -Range:  0-300
-
-1.0000 Lu+++ + 1.0000 H2O  =  LuOH++ +1.0000 H+
-        -llnl_gamma           4.5    
-        log_k           -7.6143
-	-delta_H	72.0359	kJ/mol	# Calculated enthalpy of reaction	LuOH+2
-#	Enthalpy of formation:	-219 kcal/mol
-        -analytic 4.2937e+001 9.2421e-003 -4.9953e+003 -1.4769e+001 -7.7960e+001
-#       -Range:  0-300
-
-1.0000 Lu+++ + 1.0000 HPO4--  =  LuPO4 +1.0000 H+
-        -llnl_gamma           3.0    
-        log_k           +0.6782
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	LuPO4
-#	Enthalpy of formation:	-0 kcal/mol
- 
-1.0000 SO4-- + 1.0000 Lu+++  =  LuSO4+
-        -llnl_gamma           4.0    
-        log_k           +3.5697
-	-delta_H	19.5393	kJ/mol	# Calculated enthalpy of reaction	LuSO4+
-#	Enthalpy of formation:	-380.63 kcal/mol
-        -analytic 3.0108e+002 8.5238e-002 -8.8411e+003 -1.1850e+002 -1.3805e+002
-#       -Range:  0-300
-
-2.0000 CH3COOH + 1.0000 Mg++  =  Mg(CH3COO)2 +2.0000 H+
-        -llnl_gamma           3.0    
-        log_k           -7.473
-	-delta_H	-23.8195	kJ/mol	# Calculated enthalpy of reaction	Mg(CH3COO)2
-#	Enthalpy of formation:	-349.26 kcal/mol
-        -analytic -4.3954e+001 -3.1842e-004 -1.2033e+003 1.3556e+001 6.3058e+005
-#       -Range:  0-300
-
-4.0000 Mg++ + 4.0000 H2O  =  Mg4(OH)4++++ +4.0000 H+
-        -llnl_gamma           5.5    
-        log_k           -39.75
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Mg4(OH)4+4
-#	Enthalpy of formation:	-0 kcal/mol
- 
-1.0000 Mg++ + 1.0000 H2O + 1.0000 B(OH)3  =  MgB(OH)4+ +1.0000 H+
-        -llnl_gamma           4.0    
-        log_k           -7.3467
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	MgB(OH)4+
-#	Enthalpy of formation:	-0 kcal/mol
- 
-1.0000 Mg++ + 1.0000 CH3COOH  =  MgCH3COO+ +1.0000 H+
-        -llnl_gamma           4.0    
-        log_k           -3.4781
-	-delta_H	-8.42239	kJ/mol	# Calculated enthalpy of reaction	MgAcetate+
-#	Enthalpy of formation:	-229.48 kcal/mol
-        -analytic -2.3548e+001 -1.6071e-003 -4.2228e+002 7.7009e+000 2.5981e+005
-#       -Range:  0-300
-
-1.0000 Mg++ + 1.0000 HCO3-  =  MgCO3 +1.0000 H+
-        -llnl_gamma           3.0    
-        log_k           -7.3499
-	-delta_H	23.8279	kJ/mol	# Calculated enthalpy of reaction	MgCO3
-#	Enthalpy of formation:	-270.57 kcal/mol
-        -analytic 2.3465e+002 5.5538e-002 -8.3947e+003 -9.3104e+001 -1.3106e+002
-#       -Range:  0-300
-
-1.0000 Mg++ + 1.0000 Cl-  =  MgCl+
-        -llnl_gamma           4.0    
-        log_k           -0.1349
-	-delta_H	-0.58576	kJ/mol	# Calculated enthalpy of reaction	MgCl+
-#	Enthalpy of formation:	-151.44 kcal/mol
-        -analytic 4.3363e+001 3.2858e-002 1.1878e+002 -2.1688e+001 1.8403e+000
-#       -Range:  0-300
-
-1.0000 Mg++ + 1.0000 F-  =  MgF+
-        -llnl_gamma           4.0    
-        log_k           +1.3524
-	-delta_H	2.37233	kJ/mol	# Calculated enthalpy of reaction	MgF+
-#	Enthalpy of formation:	-190.95 kcal/mol
-        -analytic 6.4311e+001 3.5184e-002 -7.3241e+002 -2.8678e+001 -1.1448e+001
-#       -Range:  0-300
-
-1.0000 Mg++ + 1.0000 HPO4-- + 1.0000 H+  =  MgH2PO4+
-        -llnl_gamma           4.0    
-        log_k           +1.6600
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	MgH2PO4+
-#	Enthalpy of formation:	-0 kcal/mol
- 
-1.0000 Mg++ + 1.0000 HCO3-  =  MgHCO3+
-        -llnl_gamma           4.0    
-        log_k           +1.0357
-	-delta_H	2.15476	kJ/mol	# Calculated enthalpy of reaction	MgHCO3+
-#	Enthalpy of formation:	-275.75 kcal/mol
-        -analytic 3.8459e+001 3.0076e-002 9.8068e+001 -1.8869e+001 1.5187e+000
-#       -Range:  0-300
-
-1.0000 Mg++ + 1.0000 HPO4--  =  MgHPO4
-        -llnl_gamma           3.0    
-        log_k           +2.9100
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	MgHPO4
-#	Enthalpy of formation:	-0 kcal/mol
- 
-2.0000 HPO4-- + 1.0000 Mg++  =  MgP2O7-- +1.0000 H2O
-        -llnl_gamma           4.0    
-        log_k           +3.4727
-	-delta_H	38.5451	kJ/mol	# Calculated enthalpy of reaction	MgP2O7-2
-#	Enthalpy of formation:	-2725.74 kJ/mol
-        -analytic 4.8038e+002 1.2530e-001 -1.5175e+004 -1.8724e+002 -2.3693e+002
-#       -Range:  0-300
-
-1.0000 Mg++ + 1.0000 HPO4--  =  MgPO4- +1.0000 H+
-        -llnl_gamma           4.0    
-        log_k           -5.7328
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	MgPO4-
-#	Enthalpy of formation:	-0 kcal/mol
- 
-1.0000 SO4-- + 1.0000 Mg++  =  MgSO4
-        -llnl_gamma           3.0    
-        log_k           +2.4117
-	-delta_H	19.6051	kJ/mol	# Calculated enthalpy of reaction	MgSO4
-#	Enthalpy of formation:	-1355.96 kJ/mol
-        -analytic 1.7994e+002 6.4715e-002 -4.7314e+003 -7.3123e+001 -8.0408e+001
-#       -Range:  0-200
-
-2.0000 CH3COOH + 1.0000 Mn++  =  Mn(CH3COO)2 +2.0000 H+
-        -llnl_gamma           3.0    
-        log_k           -7.4547
-	-delta_H	-11.4893	kJ/mol	# Calculated enthalpy of reaction	Mn(CH3COO)2
-#	Enthalpy of formation:	-287.67 kcal/mol
-        -analytic -9.0558e-001 5.9656e-003 -4.3531e+003 -1.1063e+000 8.0323e+005
-#       -Range:  0-300
-
-3.0000 CH3COOH + 1.0000 Mn++  =  Mn(CH3COO)3- +3.0000 H+
-        -llnl_gamma           4.0    
-        log_k           -11.8747
-	-delta_H	-30.3591	kJ/mol	# Calculated enthalpy of reaction	Mn(CH3COO)3-
-#	Enthalpy of formation:	-408.28 kcal/mol
-        -analytic -3.8531e+000 -9.9140e-003 -1.2065e+004 5.1424e+000 2.0175e+006
-#       -Range:  0-300
-
-2.0000 NO3- + 1.0000 Mn++  =  Mn(NO3)2
-        -llnl_gamma           3.0    
-        log_k           +0.6000
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Mn(NO3)2
-#	Enthalpy of formation:	-0 kcal/mol
- 
-2.0000 H2O + 1.0000 Mn++  =  Mn(OH)2 +2.0000 H+
-        -llnl_gamma           3.0    
-        log_k           -22.2
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Mn(OH)2
-#	Enthalpy of formation:	-0 kcal/mol
- 
-3.0000 H2O + 1.0000 Mn++  =  Mn(OH)3- +3.0000 H+
-        -llnl_gamma           4.0    
-        log_k           -34.2278
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Mn(OH)3-
-#	Enthalpy of formation:	-0 kcal/mol
- 
-4.0000 H2O + 1.0000 Mn++  =  Mn(OH)4-- +4.0000 H+
-        -llnl_gamma           4.0    
-        log_k           -48.3
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Mn(OH)4-2
-#	Enthalpy of formation:	-0 kcal/mol
- 
-3.0000 H2O + 2.0000 Mn++  =  Mn2(OH)3+ +3.0000 H+
-        -llnl_gamma           4.0    
-        log_k           -23.9
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Mn2(OH)3+
-#	Enthalpy of formation:	-0 kcal/mol
- 
-2.0000 Mn++ + 1.0000 H2O  =  Mn2OH+++ +1.0000 H+
-        -llnl_gamma           5.0    
-        log_k           -10.56
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Mn2OH+3
-#	Enthalpy of formation:	-0 kcal/mol
- 
-1.0000 Mn++ + 1.0000 CH3COOH  =  MnCH3COO+ +1.0000 H+
-        -llnl_gamma           4.0    
-        log_k           -3.5404
-	-delta_H	-3.07942	kJ/mol	# Calculated enthalpy of reaction	MnCH3COO+
-#	Enthalpy of formation:	-169.56 kcal/mol
-        -analytic -1.4061e+001 1.8149e-003 -8.6438e+002 4.0354e+000 2.5831e+005
-#       -Range:  0-300
-
-1.0000 Mn++ + 1.0000 HCO3-  =  MnCO3 +1.0000 H+
-        -llnl_gamma           3.0    
-        log_k           -5.8088
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	MnCO3
-#	Enthalpy of formation:	-0 kcal/mol
- 
-1.0000 Mn++ + 1.0000 Cl-  =  MnCl+
-        -llnl_gamma           4.0    
-        log_k           +0.3013
-	-delta_H	18.3134	kJ/mol	# Calculated enthalpy of reaction	MnCl+
-#	Enthalpy of formation:	-88.28 kcal/mol
-        -analytic 8.7072e+001 4.0361e-002 -2.1786e+003 -3.6966e+001 -3.4022e+001
-#       -Range:  0-300
-
-3.0000 Cl- + 1.0000 Mn++  =  MnCl3-
-        -llnl_gamma           4.0    
-        log_k           -0.3324
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	MnCl3-
-#	Enthalpy of formation:	-0 kcal/mol
- 
-1.0000 Mn++ + 1.0000 F-  =  MnF+
-        -llnl_gamma           4.0    
-        log_k           +1.4300
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	MnF+
-#	Enthalpy of formation:	-0 kcal/mol
- 
-1.0000 Mn++ + 1.0000 HPO4-- + 1.0000 H+  =  MnH2PO4+
-        -llnl_gamma           4.0    
-        log_k           +8.5554
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	MnH2PO4+
-#	Enthalpy of formation:	-0 kcal/mol
- 
-1.0000 Mn++ + 1.0000 HCO3-  =  MnHCO3+
-        -llnl_gamma           4.0    
-        log_k           +0.8816
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	MnHCO3+
-#	Enthalpy of formation:	-0 kcal/mol
- 
-1.0000 Mn++ + 1.0000 HPO4--  =  MnHPO4
-        -llnl_gamma           3.0    
-        log_k           +3.5800
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	MnHPO4
-#	Enthalpy of formation:	-0 kcal/mol
- 
-1.0000 NO3- + 1.0000 Mn++  =  MnNO3+
-        -llnl_gamma           4.0    
-        log_k           +0.2000
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	MnNO3+
-#	Enthalpy of formation:	-0 kcal/mol
- 
-1.5000 H2O + 1.2500 O2 + 1.0000 Mn++  =  MnO4- +3.0000 H+
-        -llnl_gamma           3.5    
-        log_k           -20.2963
-	-delta_H	123.112	kJ/mol	# Calculated enthalpy of reaction	MnO4-
-#	Enthalpy of formation:	-129.4 kcal/mol
-        -analytic 1.8544e+001 -1.7618e-002 -6.7332e+003 -3.3193e+000 -2.4924e+005
-#       -Range:  0-300
-
-1.0000 Mn++ + 1.0000 H2O  =  MnOH+ +1.0000 H+
-        -llnl_gamma           4.0    
-        log_k           -10.59
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	MnOH+
-#	Enthalpy of formation:	-0 kcal/mol
- 
-1.0000 Mn++ + 1.0000 HPO4--  =  MnPO4- +1.0000 H+
-        -llnl_gamma           4.0    
-        log_k           -5.1318
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	MnPO4-
-#	Enthalpy of formation:	-0 kcal/mol
- 
-1.0000 SO4-- + 1.0000 Mn++  =  MnSO4
-        -llnl_gamma           3.0    
-        log_k           +2.3529
-	-delta_H	14.1168	kJ/mol	# Calculated enthalpy of reaction	MnSO4
-#	Enthalpy of formation:	-266.75 kcal/mol
-        -analytic 2.9448e+002 8.5294e-002 -8.1366e+003 -1.1729e+002 -1.2705e+002
-#       -Range:  0-300
-
-1.0000 SeO4-- + 1.0000 Mn++  =  MnSeO4
-        -llnl_gamma           3.0    
-        log_k           +2.4300
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	MnSeO4
-#	Enthalpy of formation:	-0 kcal/mol
- 
-2.0000 CH3COOH + 1.0000 NH3  =  NH4(CH3COO)2- +1.0000 H+
-        -llnl_gamma           4.0    
-        log_k           -0.1928
-	-delta_H	-56.735	kJ/mol	# Calculated enthalpy of reaction	NH4(CH3COO)2-
-#	Enthalpy of formation:	-265.2 kcal/mol
-        -analytic 3.7137e+001 -1.2242e-002 -8.4764e+003 -8.4308e+000 1.3883e+006
-#       -Range:  0-300
-
-1.0000 NH3 + 1.0000 H+  =  NH4+
-        -llnl_gamma           2.5    
-        log_k           +9.2410
-	-delta_H	-51.9234	kJ/mol	# Calculated enthalpy of reaction	NH4+
-#	Enthalpy of formation:	-31.85 kcal/mol
-        -analytic -1.4527e+001 -5.0518e-003 3.0447e+003 6.0865e+000 4.7515e+001
-#       -Range:  0-300
-
-1.0000 NH3 + 1.0000 CH3COOH  =  NH4CH3COO
-        -llnl_gamma           3.0    
-        log_k           +4.6964
-	-delta_H	-48.911	kJ/mol	# Calculated enthalpy of reaction	NH4CH3COO
-#	Enthalpy of formation:	-147.23 kcal/mol
-        -analytic 1.4104e+001 -4.3664e-003 -1.0746e+003 -3.6999e+000 4.1428e+005
-#       -Range:  0-300
-
-1.0000 SO4-- + 1.0000 NH3 + 1.0000 H+  =  NH4SO4-
-        -llnl_gamma           4.0    
-        log_k           +0.9400
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	NH4SO4-
-#	Enthalpy of formation:	-0 kcal/mol
- 
-1.0000 Sb(OH)3 + 1.0000 NH3  =  NH4SbO2 +1.0000 H2O
-        -llnl_gamma           3.0    
-        log_k           -2.5797
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	NH4SbO2
-#	Enthalpy of formation:	-0 kcal/mol
- 
-2.0000 CH3COOH + 1.0000 Na+  =  Na(CH3COO)2- +2.0000 H+
-        -llnl_gamma           4.0    
-        log_k           -9.9989
-	-delta_H	-11.5771	kJ/mol	# Calculated enthalpy of reaction	Na(CH3COO)2-
-#	Enthalpy of formation:	-292.4 kcal/mol
-        -analytic -2.9232e+002 -5.5708e-002 9.6601e+003 1.0772e+002 1.5082e+002
-#       -Range:  0-300
-
-1.0000 O_phthalate-2 + 1.0000 Na+  =  Na(O_phthalate)-
-        -llnl_gamma           4.0    
-        log_k           +0.7000
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Na(O_phthalate)-
-#	Enthalpy of formation:	-0 kcal/mol
- 
-2.0000 Na+ + 2.0000 HPO4--  =  Na2P2O7-- +1.0000 H2O
-        -llnl_gamma           4.0    
-        log_k           +0.4437
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Na2P2O7-2
-#	Enthalpy of formation:	-0 kcal/mol
- 
-2.0000 H2O + 1.0000 Na+ + 1.0000 Al+++  =  NaAlO2 +4.0000 H+
-        -llnl_gamma           3.0    
-        log_k           -23.6266
-	-delta_H	190.326	kJ/mol	# Calculated enthalpy of reaction	NaAlO2
-#	Enthalpy of formation:	-277.259 kcal/mol
-        -analytic 1.2288e+002 3.4921e-002 -1.2808e+004 -4.6046e+001 -1.9990e+002
-#       -Range:  0-300
-
-1.0000 Na+ + 1.0000 H2O + 1.0000 B(OH)3  =  NaB(OH)4 +1.0000 H+
-        -llnl_gamma           3.0    
-        log_k           -8.974
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	NaB(OH)4
-#	Enthalpy of formation:	-0 kcal/mol
- 
-1.0000 Na+ + 1.0000 Br-  =  NaBr
-        -llnl_gamma           3.0    
-        log_k           -1.3568
-	-delta_H	6.87431	kJ/mol	# Calculated enthalpy of reaction	NaBr
-#	Enthalpy of formation:	-84.83 kcal/mol
-        -analytic 1.1871e+002 3.7271e-002 -3.4061e+003 -4.8386e+001 -5.3184e+001
-#       -Range:  0-300
-
-1.0000 Na+ + 1.0000 CH3COOH  =  NaCH3COO +1.0000 H+
-        -llnl_gamma           3.0    
-        log_k           -4.8606
-	-delta_H	-0.029288	kJ/mol	# Calculated enthalpy of reaction	NaCH3COO
-#	Enthalpy of formation:	-173.54 kcal/mol
-        -analytic 6.4833e+000 -1.8739e-003 -2.0902e+003 -2.6121e+000 2.3990e+005
-#       -Range:  0-300
-
-1.0000 Na+ + 1.0000 HCO3-  =  NaCO3- +1.0000 H+
-        -llnl_gamma           4.0    
-        log_k           -9.8144
-	-delta_H	-5.6521	kJ/mol	# Calculated enthalpy of reaction	NaCO3-
-#	Enthalpy of formation:	-935.885 kJ/mol
-        -analytic 1.6939e+002 5.3122e-004 -7.6768e+003 -6.2078e+001 -1.1984e+002
-#       -Range:  0-300
-
-1.0000 Na+ + 1.0000 Cl-  =  NaCl
-        -llnl_gamma           3.0    
-        log_k           -0.777
-	-delta_H	5.21326	kJ/mol	# Calculated enthalpy of reaction	NaCl
-#	Enthalpy of formation:	-96.12 kcal/mol
-        -analytic 1.1398e+002 3.6386e-002 -3.0847e+003 -4.6571e+001 -4.8167e+001
-#       -Range:  0-300
-
-1.0000 Na+ + 1.0000 F-  =  NaF
-        -llnl_gamma           3.0    
-        log_k           -0.9976
-	-delta_H	7.20903	kJ/mol	# Calculated enthalpy of reaction	NaF
-#	Enthalpy of formation:	-135.86 kcal/mol
-        -analytic 1.2507e+002 3.8619e-002 -3.5436e+003 -5.0787e+001 -5.5332e+001
-#       -Range:  0-300
-
-1.0000 Na+ + 1.0000 HCO3-  =  NaHCO3
-        -llnl_gamma           3.0    
-        log_k           +0.1541
-	-delta_H	-13.7741	kJ/mol	# Calculated enthalpy of reaction	NaHCO3
-#	Enthalpy of formation:	-944.007 kJ/mol
-        -analytic -9.0668e+001 -2.9866e-002 2.7947e+003 3.6515e+001 4.7489e+001
-#       -Range:  0-200
-
-2.0000 HPO4-- + 1.0000 Na+ + 1.0000 H+  =  NaHP2O7-- +1.0000 H2O
-        -llnl_gamma           4.0    
-        log_k           +6.8498
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	NaHP2O7-2
-#	Enthalpy of formation:	-0 kcal/mol
- 
-1.0000 Na+ + 1.0000 HPO4--  =  NaHPO4-
-        -llnl_gamma           4.0    
-        log_k           +0.9200
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	NaHPO4-
-#	Enthalpy of formation:	-0 kcal/mol
- 
-1.0000 SiO2 + 1.0000 Na+ + 1.0000 H2O  =  NaHSiO3 +1.0000 H+
-        -llnl_gamma           3.0    
-        log_k           -8.304
-	-delta_H	11.6524	kJ/mol	# Calculated enthalpy of reaction	NaHSiO3
-#	Enthalpy of formation:	-332.74 kcal/mol
-        -analytic 3.6045e+001 -9.0411e-003 -6.6605e+003 -1.0447e+001 5.8415e+005
-#       -Range:  0-300
-
-1.0000 Na+ + 1.0000 I-  =  NaI
-        -llnl_gamma           3.0    
-        log_k           -1.54
-	-delta_H	7.33455	kJ/mol	# Calculated enthalpy of reaction	NaI
-#	Enthalpy of formation:	-69.28 kcal/mol
-        -analytic 9.8742e+001 3.2917e-002 -2.7576e+003 -4.0748e+001 -4.3058e+001
-#       -Range:  0-300
-
-1.0000 Na+ + 1.0000 H2O  =  NaOH +1.0000 H+
-        -llnl_gamma           3.0    
-        log_k           -14.7948
-	-delta_H	53.6514	kJ/mol	# Calculated enthalpy of reaction	NaOH
-#	Enthalpy of formation:	-112.927 kcal/mol
-        -analytic 8.7326e+001 2.3555e-002 -5.4770e+003 -3.6678e+001 -8.5489e+001
-#       -Range:  0-300
-
-2.0000 HPO4-- + 1.0000 Na+  =  NaP2O7--- +1.0000 H2O
-        -llnl_gamma           4.0    
-        log_k           -1.4563
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	NaP2O7-3
-#	Enthalpy of formation:	-0 kcal/mol
- 
-1.0000 SO4-- + 1.0000 Na+  =  NaSO4-
-        -llnl_gamma           4.0    
-        log_k           +0.8200
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	NaSO4-
-#	Enthalpy of formation:	-0 kcal/mol
- 
-2.0000 CH3COOH + 1.0000 Nd+++  =  Nd(CH3COO)2+ +2.0000 H+
-        -llnl_gamma           4.0    
-        log_k           -4.9771
-	-delta_H	-22.6354	kJ/mol	# Calculated enthalpy of reaction	Nd(CH3COO)2+
-#	Enthalpy of formation:	-404.11 kcal/mol
-        -analytic -2.2128e+001 1.0975e-003 -7.1543e+002 5.8799e+000 4.1748e+005
-#       -Range:  0-300
-
-3.0000 CH3COOH + 1.0000 Nd+++  =  Nd(CH3COO)3 +3.0000 H+
-        -llnl_gamma           3.0    
-        log_k           -8.2976
-	-delta_H	-38.8694	kJ/mol	# Calculated enthalpy of reaction	Nd(CH3COO)3
-#	Enthalpy of formation:	-524.09 kcal/mol
-        -analytic -4.5726e+001 -2.6143e-003 5.9389e+002 1.2679e+001 4.3320e+005
-#       -Range:  0-300
-
-2.0000 HCO3- + 1.0000 Nd+++  =  Nd(CO3)2- +2.0000 H+
-        -llnl_gamma           4.0    
-        log_k           -8.0576
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Nd(CO3)2-
-#	Enthalpy of formation:	-0 kcal/mol
- 
-2.0000 HPO4-- + 1.0000 Nd+++  =  Nd(HPO4)2-
-        -llnl_gamma           4.0    
-        log_k           +9.1000
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Nd(HPO4)2-
-#	Enthalpy of formation:	-0 kcal/mol
- 
-# Redundant with NdO2-
-#4.0000 H2O + 1.0000 Nd+++  =  Nd(OH)4- +4.0000 H+
-#        -llnl_gamma           4.0    
-#        log_k           -37.0803
-#	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Nd(OH)4-
-##	Enthalpy of formation:	-0 kcal/mol
- 
-2.0000 HPO4-- + 1.0000 Nd+++  =  Nd(PO4)2--- +2.0000 H+
-        -llnl_gamma           4.0    
-        log_k           -5.1437
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Nd(PO4)2-3
-#	Enthalpy of formation:	-0 kcal/mol
- 
-2.0000 SO4-- + 1.0000 Nd+++  =  Nd(SO4)2-
-        -llnl_gamma           4.0    
-        log_k           -255.7478
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Nd(SO4)2-
-#	Enthalpy of formation:	-0 kcal/mol
- 
-2.0000 Nd+++ + 2.0000 H2O  =  Nd2(OH)2++++ +2.0000 H+
-        -llnl_gamma           5.5    
-        log_k           -13.8902
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Nd2(OH)2+4
-#	Enthalpy of formation:	-0 kcal/mol
- 
-1.0000 Nd+++ + 1.0000 CH3COOH  =  NdCH3COO++ +1.0000 H+
-        -llnl_gamma           4.5    
-        log_k           -2.0891
-	-delta_H	-12.0081	kJ/mol	# Calculated enthalpy of reaction	NdCH3COO+2
-#	Enthalpy of formation:	-285.47 kcal/mol
-        -analytic -1.6006e+001 4.1948e-004 -3.6469e+002 4.9280e+000 2.5187e+005
-#       -Range:  0-300
-
-1.0000 Nd+++ + 1.0000 HCO3-  =  NdCO3+ +1.0000 H+
-        -llnl_gamma           4.0    
-        log_k           -2.6256
-	-delta_H	91.6212	kJ/mol	# Calculated enthalpy of reaction	NdCO3+
-#	Enthalpy of formation:	-309.5 kcal/mol
-        -analytic 2.3399e+002 5.3454e-002 -7.0513e+003 -9.2500e+001 -1.1010e+002
-#       -Range:  0-300
-
-1.0000 Nd+++ + 1.0000 Cl-  =  NdCl++
-        -llnl_gamma           4.5    
-        log_k           +0.3086
-	-delta_H	14.3637	kJ/mol	# Calculated enthalpy of reaction	NdCl+2
-#	Enthalpy of formation:	-203 kcal/mol
-        -analytic 9.4587e+001 3.9331e-002 -2.4200e+003 -3.9550e+001 -3.7790e+001
-#       -Range:  0-300
-
-2.0000 Cl- + 1.0000 Nd+++  =  NdCl2+
-        -llnl_gamma           4.0    
-        log_k           +0.0308
-	-delta_H	20.3593	kJ/mol	# Calculated enthalpy of reaction	NdCl2+
-#	Enthalpy of formation:	-241.5 kcal/mol
-        -analytic 2.5840e+002 8.4118e-002 -7.2056e+003 -1.0477e+002 -1.1251e+002
-#       -Range:  0-300
-
-3.0000 Cl- + 1.0000 Nd+++  =  NdCl3
-        -llnl_gamma           3.0    
-        log_k           -0.3203
-	-delta_H	15.0582	kJ/mol	# Calculated enthalpy of reaction	NdCl3
-#	Enthalpy of formation:	-282.7 kcal/mol
-        -analytic 4.9362e+002 1.3485e-001 -1.4309e+004 -1.9645e+002 -2.2343e+002
-#       -Range:  0-300
-
-4.0000 Cl- + 1.0000 Nd+++  =  NdCl4-
-        -llnl_gamma           4.0    
-        log_k           -0.7447
-	-delta_H	-3.21331	kJ/mol	# Calculated enthalpy of reaction	NdCl4-
-#	Enthalpy of formation:	-327 kcal/mol
-        -analytic 6.0548e+002 1.4227e-001 -1.8055e+004 -2.3765e+002 -2.8191e+002
-#       -Range:  0-300
-
-1.0000 Nd+++ + 1.0000 F-  =  NdF++
-        -llnl_gamma           4.5    
-        log_k           +4.3687
-	-delta_H	22.8028	kJ/mol	# Calculated enthalpy of reaction	NdF+2
-#	Enthalpy of formation:	-241.2 kcal/mol
-        -analytic 1.1461e+002 4.3014e-002 -3.2461e+003 -4.5326e+001 -5.0687e+001
-#       -Range:  0-300
-
-2.0000 F- + 1.0000 Nd+++  =  NdF2+
-        -llnl_gamma           4.0    
-        log_k           +7.5646
-	-delta_H	13.8072	kJ/mol	# Calculated enthalpy of reaction	NdF2+
-#	Enthalpy of formation:	-323.5 kcal/mol
-        -analytic 2.7901e+002 8.7910e-002 -7.2424e+003 -1.1046e+002 -1.1309e+002
-#       -Range:  0-300
-
-3.0000 F- + 1.0000 Nd+++  =  NdF3
-        -llnl_gamma           3.0    
-        log_k           +9.8809
-	-delta_H	-8.1588	kJ/mol	# Calculated enthalpy of reaction	NdF3
-#	Enthalpy of formation:	-408.9 kcal/mol
-        -analytic 5.2220e+002 1.4154e-001 -1.3697e+004 -2.0551e+002 -2.1388e+002
-#       -Range:  0-300
-
-4.0000 F- + 1.0000 Nd+++  =  NdF4-
-        -llnl_gamma           4.0    
-        log_k           +11.8307
-	-delta_H	-48.5344	kJ/mol	# Calculated enthalpy of reaction	NdF4-
-#	Enthalpy of formation:	-498.7 kcal/mol
-        -analytic 6.1972e+002 1.4620e-001 -1.5869e+004 -2.4175e+002 -2.4780e+002
-#       -Range:  0-300
-
-1.0000 Nd+++ + 1.0000 HPO4-- + 1.0000 H+  =  NdH2PO4++
-        -llnl_gamma           4.5    
-        log_k           +9.5152
-	-delta_H	-15.736	kJ/mol	# Calculated enthalpy of reaction	NdH2PO4+2
-#	Enthalpy of formation:	-479.076 kcal/mol
-        -analytic 1.2450e+002 6.4953e-002 -4.0524e+002 -5.3728e+001 -6.3603e+000
-#       -Range:  0-300
-
-1.0000 Nd+++ + 1.0000 HCO3-  =  NdHCO3++
-        -llnl_gamma           4.5    
-        log_k           +1.8457
-	-delta_H	9.19643	kJ/mol	# Calculated enthalpy of reaction	NdHCO3+2
-#	Enthalpy of formation:	-329.2 kcal/mol
-        -analytic 5.5530e+001 3.3254e-002 -7.3859e+002 -2.4690e+001 -1.1542e+001
-#       -Range:  0-300
-
-1.0000 Nd+++ + 1.0000 HPO4--  =  NdHPO4+
-        -llnl_gamma           4.0    
-        log_k           +5.4000
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	NdHPO4+
-#	Enthalpy of formation:	-0 kcal/mol
- 
-1.0000 Nd+++ + 1.0000 NO3-  =  NdNO3++
-        -llnl_gamma           4.5    
-        log_k           +0.7902
-	-delta_H	-27.8529	kJ/mol	# Calculated enthalpy of reaction	NdNO3+2
-#	Enthalpy of formation:	-222.586 kcal/mol
-        -analytic 3.3850e+001 2.7112e-002 1.4404e+003 -1.8570e+001 2.2466e+001
-#       -Range:  0-300
-
-1.0000 Nd+++ + 1.0000 H2O  =  NdO+ +2.0000 H+
-        -llnl_gamma           4.0    
-        log_k           -17.0701
-	-delta_H	116.386	kJ/mol	# Calculated enthalpy of reaction	NdO+
-#	Enthalpy of formation:	-207 kcal/mol
-        -analytic 1.8961e+002 3.0563e-002 -1.4153e+004 -6.8024e+001 -2.2089e+002
-#       -Range:  0-300
-2.0000 H2O + 1.0000 Nd+++  =  NdO2- +4.0000 H+
-        -llnl_gamma           4.0    
-        log_k           -37.0721
-	-delta_H	298.88	kJ/mol	# Calculated enthalpy of reaction	NdO2-
-#	Enthalpy of formation:	-231.7 kcal/mol
-        -analytic 1.9606e+002 1.4784e-002 -2.1838e+004 -6.6399e+001 -3.4082e+002
-#       -Range:  0-300
-
-2.0000 H2O + 1.0000 Nd+++  =  NdO2H +3.0000 H+
-        -llnl_gamma           3.0    
-        log_k           -26.3702
-	-delta_H	230.681	kJ/mol	# Calculated enthalpy of reaction	NdO2H
-#	Enthalpy of formation:	-248 kcal/mol
-        -analytic 3.4617e+002 4.5955e-002 -2.3960e+004 -1.2361e+002 -3.7398e+002
-#       -Range:  0-300
-
-1.0000 Nd+++ + 1.0000 H2O  =  NdOH++ +1.0000 H+
-        -llnl_gamma           4.5    
-        log_k           -8.1274
-	-delta_H	80.8223	kJ/mol	# Calculated enthalpy of reaction	NdOH+2
-#	Enthalpy of formation:	-215.5 kcal/mol
-        -analytic 6.6963e+001 1.2182e-002 -6.2797e+003 -2.3300e+001 -9.8008e+001
-#       -Range:  0-300
-
-1.0000 Nd+++ + 1.0000 HPO4--  =  NdPO4 +1.0000 H+
-        -llnl_gamma           3.0    
-        log_k           -0.5218
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	NdPO4
-#	Enthalpy of formation:	-0 kcal/mol
- 
-1.0000 SO4-- + 1.0000 Nd+++  =  NdSO4+
-        -llnl_gamma           4.0    
-        log_k           +3.6430
-	-delta_H	20.0832	kJ/mol	# Calculated enthalpy of reaction	NdSO4+
-#	Enthalpy of formation:	-379.1 kcal/mol
-        -analytic 3.0267e+002 8.5362e-002 -8.9211e+003 -1.1902e+002 -1.3929e+002
-#       -Range:  0-300
-
-2.0000 CH3COOH + 1.0000 Ni++  =  Ni(CH3COO)2 +2.0000 H+
-        -llnl_gamma           3.0    
-        log_k           -7.1908
-	-delta_H	-25.8571	kJ/mol	# Calculated enthalpy of reaction	Ni(CH3COO)2
-#	Enthalpy of formation:	-251.28 kcal/mol
-        -analytic -2.9660e+001 1.0643e-003 -1.0060e+003 7.9358e+000 5.2562e+005
-#       -Range:  0-300
-
-3.0000 CH3COOH + 1.0000 Ni++  =  Ni(CH3COO)3- +3.0000 H+
-        -llnl_gamma           4.0    
-        log_k           -11.3543
-	-delta_H	-53.6807	kJ/mol	# Calculated enthalpy of reaction	Ni(CH3COO)3-
-#	Enthalpy of formation:	-374.03 kcal/mol
-        -analytic 5.0850e+001 -8.2435e-003 -1.3049e+004 -1.5410e+001 1.9704e+006
-#       -Range:  0-300
-
-2.0000 NH3 + 1.0000 Ni++  =  Ni(NH3)2++
-        -llnl_gamma           4.5    
-        log_k           +5.0598
-	-delta_H	-29.7505	kJ/mol	# Calculated enthalpy of reaction	Ni(NH3)2+2
-#	Enthalpy of formation:	-246.398 kJ/mol
-        -analytic 1.0002e+002 5.2896e-003 -2.5967e+003 -3.5485e+001 -4.0548e+001
-#       -Range:  0-300
-
-6.0000 NH3 + 1.0000 Ni++  =  Ni(NH3)6++
-        -llnl_gamma           4.5    
-        log_k           +8.7344
-	-delta_H	-88.0436	kJ/mol	# Calculated enthalpy of reaction	Ni(NH3)6+2
-#	Enthalpy of formation:	-630.039 kJ/mol
-        -analytic 1.9406e+002 -1.3467e-002 -5.2321e+003 -6.6168e+001 -8.1699e+001
-#       -Range:  0-300
-
-2.0000 NO3- + 1.0000 Ni++  =  Ni(NO3)2
-        -llnl_gamma           3.0    
-        log_k           +0.1899
-	-delta_H	-1.54153	kJ/mol	# Calculated enthalpy of reaction	Ni(NO3)2
-#	Enthalpy of formation:	-469.137 kJ/mol
-        -analytic -4.2544e+001 -1.0101e-002 1.3496e+003 1.6663e+001 2.2933e+001
-#       -Range:  0-200
-
-2.0000 H2O + 1.0000 Ni++  =  Ni(OH)2 +2.0000 H+
-        -llnl_gamma           3.0    
-        log_k           -19.9902
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Ni(OH)2
-#	Enthalpy of formation:	-0 kcal/mol
- 
-3.0000 H2O + 1.0000 Ni++  =  Ni(OH)3- +3.0000 H+
-        -llnl_gamma           4.0    
-        log_k           -30.9852
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Ni(OH)3-
-#	Enthalpy of formation:	-0 kcal/mol
- 
-2.0000 Ni++ + 1.0000 H2O  =  Ni2OH+++ +1.0000 H+
-        -llnl_gamma           5.0    
-        log_k           -10.7
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Ni2OH+3
-#	Enthalpy of formation:	-0 kcal/mol
- 
-4.0000 Ni++ + 4.0000 H2O  =  Ni4(OH)4++++ +4.0000 H+
-        -llnl_gamma           5.5    
-        log_k           -27.6803
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Ni4(OH)4+4
-#	Enthalpy of formation:	-0 kcal/mol
- 
-1.0000 Ni++ + 1.0000 Br-  =  NiBr+
-        -llnl_gamma           4.0    
-        log_k           -0.37
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	NiBr+
-#	Enthalpy of formation:	-0 kcal/mol
- 
-1.0000 Ni++ + 1.0000 CH3COOH  =  NiCH3COO+ +1.0000 H+
-        -llnl_gamma           4.0    
-        log_k           -3.3278
-	-delta_H	-10.2508	kJ/mol	# Calculated enthalpy of reaction	NiCH3COO+
-#	Enthalpy of formation:	-131.45 kcal/mol
-        -analytic -3.3110e+000 1.6895e-003 -1.0556e+003 2.7168e-002 2.6350e+005
-#       -Range:  0-300
-
-1.0000 Ni++ + 1.0000 Cl-  =  NiCl+
-        -llnl_gamma           4.0    
-        log_k           -0.9962
-	-delta_H	5.99567	kJ/mol	# Calculated enthalpy of reaction	NiCl+
-#	Enthalpy of formation:	-51.4 kcal/mol
-        -analytic 9.5370e+001 3.8521e-002 -2.1746e+003 -4.0629e+001 -3.3961e+001
-#       -Range:  0-300
-
-2.0000 HPO4-- + 1.0000 Ni++ + 1.0000 H+  =  NiHP2O7- +1.0000 H2O
-        -llnl_gamma           4.0    
-        log_k           +9.2680
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	NiHP2O7-
-#	Enthalpy of formation:	-0 kcal/mol
- 
-1.0000 Ni++ + 1.0000 NO3-  =  NiNO3+
-        -llnl_gamma           4.0    
-        log_k           +0.4000
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	NiNO3+
-#	Enthalpy of formation:	-0 kcal/mol
- 
-2.0000 HPO4-- + 1.0000 Ni++  =  NiP2O7-- +1.0000 H2O
-        -llnl_gamma           4.0    
-        log_k           +3.1012
-	-delta_H	9.68819	kJ/mol	# Calculated enthalpy of reaction	NiP2O7-2
-#	Enthalpy of formation:	-2342.61 kJ/mol
-        -analytic 4.6809e+002 1.0985e-001 -1.4310e+004 -1.8173e+002 -2.2344e+002
-#       -Range:  0-300
-
-1.0000 SO4-- + 1.0000 Ni++  =  NiSO4
-        -llnl_gamma           3.0    
-        log_k           +2.1257
-	-delta_H	2.36814	kJ/mol	# Calculated enthalpy of reaction	NiSO4
-#	Enthalpy of formation:	-229.734 kcal/mol
-        -analytic 6.1187e+001 2.4211e-002 -1.2180e+003 -2.5130e+001 -2.0705e+001
-#       -Range:  0-200
-
-1.0000 SeO4-- + 1.0000 Ni++  =  NiSeO4
-        -llnl_gamma           3.0    
-        log_k           +2.6700
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	NiSeO4
-#	Enthalpy of formation:	-0 kcal/mol
- 
-5.0000 HCO3- + 1.0000 Np++++  =  Np(CO3)5-6 +5.0000 H+
-        -llnl_gamma           4.0    
-        log_k           -13.344
-	-delta_H	92.7067	kJ/mol	# Calculated enthalpy of reaction	Np(CO3)5-6
-#	Enthalpy of formation:	-935.22 kcal/mol
-        -analytic 6.3005e+002 2.3388e-001 -1.8328e+004 -2.6334e+002 -2.8618e+002
-#       -Range:  0-300
-
-2.0000 HPO4-- + 2.0000 H+ + 1.0000 Np+++  =  Np(H2PO4)2+
-        -llnl_gamma           4.0    
-        log_k           +3.7000
-	-delta_H	-1.55258	kJ/mol	# Calculated enthalpy of reaction	Np(H2PO4)2+
-#	Enthalpy of formation:	-743.981 kcal/mol
-        -analytic 7.8161e+002 2.8446e-001 -1.2330e+004 -3.3194e+002 -2.1056e+002
-#       -Range: 25-150
-
-3.0000 HPO4-- + 3.0000 H+ + 1.0000 Np+++  =  Np(H2PO4)3
-        -llnl_gamma           3.0    
-        log_k           +5.6000
-	-delta_H	-21.8575	kJ/mol	# Calculated enthalpy of reaction	Np(H2PO4)3
-#	Enthalpy of formation:	-1057.65 kcal/mol
-        -analytic 1.5150e+003 4.4939e-001 -3.2766e+004 -6.1975e+002 -5.5934e+002
-#       -Range: 25-150
-
-2.0000 HPO4-- + 1.0000 Np++++  =  Np(HPO4)2
-        -llnl_gamma           3.0    
-        log_k           +23.7000
-	-delta_H	-35.24	kJ/mol	# Calculated enthalpy of reaction	Np(HPO4)2
-#	Enthalpy of formation:	-758.94 kcal/mol
-        -analytic 4.7722e+002 2.1099e-001 -4.7296e+003 -2.0229e+002 -8.0831e+001
-#       -Range: 25-150
-
-3.0000 HPO4-- + 1.0000 Np++++  =  Np(HPO4)3--
-        -llnl_gamma           4.0    
-        log_k           +33.4000
-	-delta_H	-44.9093	kJ/mol	# Calculated enthalpy of reaction	Np(HPO4)3-2
-#	Enthalpy of formation:	-1070.07 kcal/mol
-        -analytic -1.5951e+003 -3.6579e-001 5.1343e+004 6.3262e+002 8.7619e+002
-#       -Range: 25-150
-
-4.0000 HPO4-- + 1.0000 Np++++  =  Np(HPO4)4----
-        -llnl_gamma           4.0    
-        log_k           +43.2000
-	-delta_H	-67.0803	kJ/mol	# Calculated enthalpy of reaction	Np(HPO4)4-4
-#	Enthalpy of formation:	-1384.18 kcal/mol
-        -analytic 5.8359e+003 1.5194e+000 -1.6349e+005 -2.3025e+003 -2.7903e+003
-#       -Range: 25-150
-
-5.0000 HPO4-- + 1.0000 Np++++  =  Np(HPO4)5-6
-        -llnl_gamma           4.0    
-        log_k           +52.0000
-	-delta_H	-83.5401	kJ/mol	# Calculated enthalpy of reaction	Np(HPO4)5-6
-#	Enthalpy of formation:	-1696.93 kcal/mol
-        -analytic -1.8082e+003 -2.0018e-001 7.5155e+004 6.7400e+002 1.2824e+003
-#       -Range: 25-150
-
-2.0000 H2O + 1.0000 Np++++  =  Np(OH)2++ +2.0000 H+
-        -llnl_gamma           4.5    
-        log_k           -2.8
-	-delta_H	77.0669	kJ/mol	# Calculated enthalpy of reaction	Np(OH)2+2
-#	Enthalpy of formation:	-251.102 kcal/mol
-        -analytic 2.9299e+003 6.5812e-001 -9.5085e+004 -1.1356e+003 -1.6227e+003
-#       -Range: 25-150
-
-3.0000 H2O + 1.0000 Np++++  =  Np(OH)3+ +3.0000 H+
-        -llnl_gamma           4.0    
-        log_k           -5.8
-	-delta_H	99.5392	kJ/mol	# Calculated enthalpy of reaction	Np(OH)3+
-#	Enthalpy of formation:	-314.048 kcal/mol
-        -analytic -4.7723e+003 -1.1810e+000 1.3545e+005 1.8850e+003 2.3117e+003
-#       -Range: 25-150
-
-4.0000 H2O + 1.0000 Np++++  =  Np(OH)4 +4.0000 H+
-        -llnl_gamma           3.0    
-        log_k           -9.6
-	-delta_H	109.585	kJ/mol	# Calculated enthalpy of reaction	Np(OH)4
-#	Enthalpy of formation:	-379.964 kcal/mol
-        -analytic -5.5904e+003 -1.3639e+000 1.6112e+005 2.2013e+003 2.7498e+003
-#       -Range: 25-150
-
-2.0000 SO4-- + 1.0000 Np++++  =  Np(SO4)2
-        -llnl_gamma           3.0    
-        log_k           +9.9000
-	-delta_H	40.005	kJ/mol	# Calculated enthalpy of reaction	Np(SO4)2
-#	Enthalpy of formation:	-558.126 kcal/mol
-        -analytic -9.0765e+002 -1.8494e-001 2.7951e+004 3.5521e+002 4.7702e+002
-#       -Range: 25-150
-
-1.0000 Np++++ + 1.0000 Cl-  =  NpCl+++
-        -llnl_gamma           5.0    
-        log_k           +0.2000
-	-delta_H	20.3737	kJ/mol	# Calculated enthalpy of reaction	NpCl+3
-#	Enthalpy of formation:	-167.951 kcal/mol
-        -analytic 8.3169e+002 2.6267e-001 -2.1618e+004 -3.3838e+002 -3.6898e+002
-#       -Range: 25-150
-
-2.0000 Cl- + 1.0000 Np++++  =  NpCl2++
-        -llnl_gamma           4.5    
-        log_k           -0.1
-	-delta_H	94.5853	kJ/mol	# Calculated enthalpy of reaction	NpCl2+2
-#	Enthalpy of formation:	-190.147 kcal/mol
-        -analytic -1.5751e+003 -3.8759e-001 4.2054e+004 6.2619e+002 7.1777e+002
-#       -Range: 25-150
-
-1.0000 Np++++ + 1.0000 F-  =  NpF+++
-        -llnl_gamma           5.0    
-        log_k           +8.7000
-	-delta_H	-3.43746	kJ/mol	# Calculated enthalpy of reaction	NpF+3
-#	Enthalpy of formation:	-213.859 kcal/mol
-        -analytic 2.7613e+000 1.3498e-003 -1.6411e+003 2.9074e+000 3.4192e+005
-#       -Range: 25-150
-
-2.0000 F- + 1.0000 Np++++  =  NpF2++
-        -llnl_gamma           4.5    
-        log_k           +15.4000
-	-delta_H	6.03094	kJ/mol	# Calculated enthalpy of reaction	NpF2+2
-#	Enthalpy of formation:	-291.746 kcal/mol
-        -analytic -2.6793e+002 -4.2056e-002 9.7952e+003 1.0629e+002 1.6715e+002
-#       -Range: 25-150
-
-1.0000 Np+++ + 1.0000 HPO4-- + 1.0000 H+  =  NpH2PO4++
-        -llnl_gamma           4.5    
-        log_k           +2.4000
-	-delta_H	6.0874	kJ/mol	# Calculated enthalpy of reaction	NpH2PO4+2
-#	Enthalpy of formation:	-433.34 kcal/mol
-        -analytic 6.0731e+003 1.4733e+000 -1.7919e+005 -2.3880e+003 -3.0582e+003
-#       -Range: 25-150
-
-1.0000 Np++++ + 1.0000 HPO4--  =  NpHPO4++
-        -llnl_gamma           4.5    
-        log_k           +12.9000
-	-delta_H	7.54554	kJ/mol	# Calculated enthalpy of reaction	NpHPO4+2
-#	Enthalpy of formation:	-439.899 kcal/mol
-        -analytic -7.2792e+003 -1.7476e+000 2.1770e+005 2.8624e+003 3.7154e+003
-#       -Range: 25-150
-
-2.0000 HCO3- + 1.0000 NpO2++  =  NpO2(CO3)2-- +2.0000 H+
-        -llnl_gamma           4.0    
-        log_k           -6.6576
-	-delta_H	57.2588	kJ/mol	# Calculated enthalpy of reaction	NpO2(CO3)2-2
-#	Enthalpy of formation:	-521.77 kcal/mol
-        -analytic 2.6597e+002 7.5850e-002 -9.9987e+003 -1.0576e+002 -1.5610e+002
-#       -Range:  0-300
-
-2.0000 HCO3- + 1.0000 NpO2+  =  NpO2(CO3)2--- +2.0000 H+
-        -llnl_gamma           4.0    
-        log_k           -13.6576
-	-delta_H	58.1553	kJ/mol	# Calculated enthalpy of reaction	NpO2(CO3)2-3
-#	Enthalpy of formation:	-549.642 kcal/mol
-        -analytic 2.6012e+002 7.3174e-002 -1.0250e+004 -1.0556e+002 -1.6002e+002
-#       -Range:  0-300
-
-3.0000 HCO3- + 1.0000 NpO2+  =  NpO2(CO3)3-5 +3.0000 H+
-        -llnl_gamma           4.0    
-        log_k           -22.4864
-	-delta_H	70.176	kJ/mol	# Calculated enthalpy of reaction	NpO2(CO3)3-5
-#	Enthalpy of formation:	-711.667 kcal/mol
-        -analytic 3.7433e+002 1.2938e-001 -1.2791e+004 -1.5861e+002 -1.9970e+002
-#       -Range:  0-300
-
-3.0000 HCO3- + 1.0000 NpO2++  =  NpO2(CO3)3---- +3.0000 H+
-        -llnl_gamma           4.0    
-        log_k           -10.5864
-	-delta_H	3.14711	kJ/mol	# Calculated enthalpy of reaction	NpO2(CO3)3-4
-#	Enthalpy of formation:	-699.601 kcal/mol
-        -analytic 3.7956e+002 1.1163e-001 -1.0607e+004 -1.5674e+002 -1.6562e+002
-#       -Range:  0-300
-
-1.0000 NpO2+ + 1.0000 HCO3-  =  NpO2CO3- +1.0000 H+
-        -llnl_gamma           4.0    
-        log_k           -5.7288
-	-delta_H	69.1634	kJ/mol	# Calculated enthalpy of reaction	NpO2CO3-
-#	Enthalpy of formation:	-382.113 kcal/mol
-        -analytic 1.4634e+002 2.6576e-002 -8.2036e+003 -5.3534e+001 -1.2805e+002
-#       -Range:  0-300
-
-1.0000 NpO2+ + 1.0000 Cl-  =  NpO2Cl
-        -llnl_gamma           3.0    
-        log_k           -0.4
-	-delta_H	15.4492	kJ/mol	# Calculated enthalpy of reaction	NpO2Cl
-#	Enthalpy of formation:	-269.986 kcal/mol
-        -analytic 4.5109e+002 9.0437e-002 -1.5453e+004 -1.7241e+002 -2.6371e+002
-#       -Range: 25-150
-
-1.0000 NpO2++ + 1.0000 Cl-  =  NpO2Cl+
-        -llnl_gamma           4.0    
-        log_k           -0.2
-	-delta_H	11.6239	kJ/mol	# Calculated enthalpy of reaction	NpO2Cl+
-#	Enthalpy of formation:	-242.814 kcal/mol
-        -analytic -1.2276e+003 -2.5435e-001 3.8507e+004 4.7447e+002 6.5715e+002
-#       -Range: 25-150
-
-1.0000 NpO2+ + 1.0000 F-  =  NpO2F
-        -llnl_gamma           3.0    
-        log_k           +1.0000
-	-delta_H	34.2521	kJ/mol	# Calculated enthalpy of reaction	NpO2F
-#	Enthalpy of formation:	-305.709 kcal/mol
-        -analytic -1.9364e+002 -4.4083e-002 4.5602e+003 7.7791e+001 7.7840e+001
-#       -Range: 25-150
-
-1.0000 NpO2++ + 1.0000 F-  =  NpO2F+
-        -llnl_gamma           4.0    
-        log_k           +4.6000
-	-delta_H	0.883568	kJ/mol	# Calculated enthalpy of reaction	NpO2F+
-#	Enthalpy of formation:	-285.598 kcal/mol
-        -analytic 9.6320e+002 2.4799e-001 -2.7614e+004 -3.7985e+002 -4.7128e+002
-#       -Range: 25-150
-
-2.0000 F- + 1.0000 NpO2++  =  NpO2F2
-        -llnl_gamma           3.0    
-        log_k           +7.8000
-	-delta_H	2.60319	kJ/mol	# Calculated enthalpy of reaction	NpO2F2
-#	Enthalpy of formation:	-365.337 kcal/mol
-        -analytic 1.9648e+002 6.4083e-002 -4.5601e+003 -7.7790e+001 -7.7840e+001
-#       -Range: 25-150
-
-1.0000 NpO2+ + 1.0000 HPO4-- + 1.0000 H+  =  NpO2H2PO4
-        -llnl_gamma           3.0    
-        log_k           +0.6000
-	-delta_H	18.717	kJ/mol	# Calculated enthalpy of reaction	NpO2H2PO4
-#	Enthalpy of formation:	-538.087 kcal/mol
-        -analytic 1.0890e+003 2.7738e-001 -3.0654e+004 -4.3171e+002 -5.2317e+002
-#       -Range: 25-150
-
-1.0000 NpO2++ + 1.0000 HPO4-- + 1.0000 H+  =  NpO2H2PO4+
-        -llnl_gamma           4.0    
-        log_k           +2.3000
-	-delta_H	9.31014	kJ/mol	# Calculated enthalpy of reaction	NpO2H2PO4+
-#	Enthalpy of formation:	-512.249 kcal/mol
-        -analytic -5.6996e+003 -1.4008e+000 1.6898e+005 2.2441e+003 2.8838e+003
-#       -Range: 25-150
-
-1.0000 NpO2++ + 1.0000 HPO4--  =  NpO2HPO4
-        -llnl_gamma           3.0    
-        log_k           +8.2000
-	-delta_H	-6.47609	kJ/mol	# Calculated enthalpy of reaction	NpO2HPO4
-#	Enthalpy of formation:	-516.022 kcal/mol
-        -analytic 4.8515e+003 1.2189e+000 -1.4069e+005 -1.9135e+003 -2.4011e+003
-#       -Range: 25-150
-
-1.0000 NpO2+ + 1.0000 HPO4--  =  NpO2HPO4-
-        -llnl_gamma           4.0    
-        log_k           +3.5000
-	-delta_H	49.8668	kJ/mol	# Calculated enthalpy of reaction	NpO2HPO4-
-#	Enthalpy of formation:	-530.642 kcal/mol
-        -analytic -4.1705e+003 -9.9302e-001 1.2287e+005 1.6399e+003 2.0969e+003
-#       -Range: 25-150
-
-1.0000 NpO2+ + 1.0000 H2O  =  NpO2OH +1.0000 H+
-        -llnl_gamma           3.0    
-        log_k           -8.9
-	-delta_H	43.6285	kJ/mol	# Calculated enthalpy of reaction	NpO2OH
-#	Enthalpy of formation:	-291.635 kcal/mol
-        -analytic -4.5710e+002 -1.2286e-001 1.0640e+004 1.8151e+002 1.8163e+002
-#       -Range: 25-150
-
-1.0000 NpO2++ + 1.0000 H2O  =  NpO2OH+ +1.0000 H+
-        -llnl_gamma           4.0    
-        log_k           -5.2
-	-delta_H	43.3805	kJ/mol	# Calculated enthalpy of reaction	NpO2OH+
-#	Enthalpy of formation:	-263.608 kcal/mol
-        -analytic 1.7485e+002 4.0017e-002 -7.5154e+003 -6.7399e+001 -1.2823e+002
-#       -Range: 25-150
-
-1.0000 SO4-- + 1.0000 NpO2++  =  NpO2SO4
-        -llnl_gamma           3.0    
-        log_k           +3.3000
-	-delta_H	19.8789	kJ/mol	# Calculated enthalpy of reaction	NpO2SO4
-#	Enthalpy of formation:	-418.308 kcal/mol
-        -analytic -1.5624e+002 7.3296e-003 6.7555e+003 5.4435e+001 1.1527e+002
-#       -Range: 25-150
-
-1.0000 SO4-- + 1.0000 NpO2+  =  NpO2SO4-
-        -llnl_gamma           4.0    
-        log_k           +0.4000
-	-delta_H	19.1395	kJ/mol	# Calculated enthalpy of reaction	NpO2SO4-
-#	Enthalpy of formation:	-446.571 kcal/mol
-        -analytic -3.1804e+002 -9.3472e-002 7.6002e+003 1.2965e+002 1.2973e+002
-#       -Range: 25-150
-
-1.0000 Np+++ + 1.0000 H2O  =  NpOH++ +1.0000 H+
-        -llnl_gamma           4.5    
-        log_k           -7
-	-delta_H	50.1031	kJ/mol	# Calculated enthalpy of reaction	NpOH+2
-#	Enthalpy of formation:	-182.322 kcal/mol
-        -analytic 1.4062e+002 3.2671e-002 -6.7555e+003 -5.4435e+001 -1.1526e+002
-#       -Range: 25-150
-
-1.0000 Np++++ + 1.0000 H2O  =  NpOH+++ +1.0000 H+
-        -llnl_gamma           5.0    
-        log_k           -1
-	-delta_H	51.0089	kJ/mol	# Calculated enthalpy of reaction	NpOH+3
-#	Enthalpy of formation:	-189.013 kcal/mol
-        -analytic -1.8373e+002 -5.2443e-002 2.7025e+003 7.6503e+001 4.6154e+001
-#       -Range: 25-150
-
-1.0000 SO4-- + 1.0000 Np++++  =  NpSO4++
-        -llnl_gamma           4.5    
-        log_k           +5.5000
-	-delta_H	20.7377	kJ/mol	# Calculated enthalpy of reaction	NpSO4+2
-#	Enthalpy of formation:	-345.331 kcal/mol
-        -analytic 3.9477e+002 1.1981e-001 -1.0978e+004 -1.5687e+002 -1.8736e+002
-#       -Range: 25-150
-
-1.0000 H2O  =  OH- +1.0000 H+
-        -llnl_gamma           3.5    
-        log_k           -13.9951
-	-delta_H	55.8146	kJ/mol	# Calculated enthalpy of reaction	OH-
-#	Enthalpy of formation:	-54.977 kcal/mol
-        -analytic -6.7506e+001 -3.0619e-002 -1.9901e+003 2.8004e+001 -3.1033e+001
-#       -Range:  0-300
-
-2.0000 HPO4--  =  P2O7---- +1.0000 H2O
-        -llnl_gamma           4.0    
-        log_k           -3.7463
-	-delta_H	27.2256	kJ/mol	# Calculated enthalpy of reaction	P2O7-4
-#	Enthalpy of formation:	-2271.1 kJ/mol
-        -analytic 4.0885e+002 1.3243e-001 -1.1373e+004 -1.6727e+002 -1.7758e+002
-#       -Range:  0-300
-
-3.0000 H+ + 1.0000 HPO4--  =  PH4+ +2.0000 O2
-        -llnl_gamma           4.0    
-        log_k           -212.7409
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	PH4+
-#	Enthalpy of formation:	-0 kcal/mol
- 
-1.0000 HPO4-- + 1.0000 H+ + 1.0000 F-  =  PO3F-- +1.0000 H2O
-        -llnl_gamma           4.0    
-        log_k           +7.1993
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	PO3F-2
-#	Enthalpy of formation:	-0 kcal/mol
- 
-1.0000 HPO4--  =  PO4--- +1.0000 H+
-        -llnl_gamma           4.0    
-        log_k           -12.3218
-	-delta_H	14.7068	kJ/mol	# Calculated enthalpy of reaction	PO4-3
-#	Enthalpy of formation:	-305.3 kcal/mol
-        -analytic -7.6170e+001 -3.3574e-002 1.3405e+002 2.9658e+001 2.1140e+000
-#       -Range:  0-300
-
-2.0000 BrO3- + 1.0000 Pb++  =  Pb(BrO3)2
-        -llnl_gamma           3.0    
-        log_k           +5.1939
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Pb(BrO3)2
-#	Enthalpy of formation:	-0 kcal/mol
- 
-2.0000 CH3COOH + 1.0000 Pb++  =  Pb(CH3COO)2 +2.0000 H+
-        -llnl_gamma           3.0    
-        log_k           -6.1133
-	-delta_H	10.5437	kJ/mol	# Calculated enthalpy of reaction	Pb(CH3COO)2
-#	Enthalpy of formation:	-229.46 kcal/mol
-        -analytic -1.7315e+001 -1.0618e-003 -3.6365e+003 6.9263e+000 5.8659e+005
-#       -Range:  0-300
-
-3.0000 CH3COOH + 1.0000 Pb++  =  Pb(CH3COO)3- +3.0000 H+
-        -llnl_gamma           4.0    
-        log_k           -8.972
-	-delta_H	-2.84512	kJ/mol	# Calculated enthalpy of reaction	Pb(CH3COO)3-
-#	Enthalpy of formation:	-348.76 kcal/mol
-        -analytic 1.2417e+001 -3.1481e-003 -9.4152e+003 -1.6846e+000 1.3623e+006
-#       -Range:  0-300
-
-2.0000 HCO3- + 1.0000 Pb++  =  Pb(CO3)2-- +2.0000 H+
-        -llnl_gamma           4.0    
-        log_k           -11.2576
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Pb(CO3)2-2
-#	Enthalpy of formation:	-0 kcal/mol
- 
-2.0000 ClO3- + 1.0000 Pb++  =  Pb(ClO3)2
-        -llnl_gamma           3.0    
-        log_k           -0.5133
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Pb(ClO3)2
-#	Enthalpy of formation:	-0 kcal/mol
- 
-2.0000 H2O + 1.0000 Pb++  =  Pb(OH)2 +2.0000 H+
-        -llnl_gamma           3.0    
-        log_k           -17.0902
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Pb(OH)2
-#	Enthalpy of formation:	-0 kcal/mol
- 
-3.0000 H2O + 1.0000 Pb++  =  Pb(OH)3- +3.0000 H+
-        -llnl_gamma           4.0    
-        log_k           -28.0852
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Pb(OH)3-
-#	Enthalpy of formation:	-0 kcal/mol
- 
-2.0000 Thiocyanate- + 1.0000 Pb++  =  Pb(Thiocyanate)2
-        -llnl_gamma           3.0    
-        log_k           +1.2455
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Pb(Thiocyanate)2
-#	Enthalpy of formation:	-0 kcal/mol
- 
-2.0000 Pb++ + 1.0000 H2O  =  Pb2OH+++ +1.0000 H+
-        -llnl_gamma           5.0    
-        log_k           -6.3951
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Pb2OH+3
-#	Enthalpy of formation:	-0 kcal/mol
- 
-4.0000 H2O + 3.0000 Pb++  =  Pb3(OH)4++ +4.0000 H+
-        -llnl_gamma           4.5    
-        log_k           -23.8803
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Pb3(OH)4+2
-#	Enthalpy of formation:	-0 kcal/mol
- 
-4.0000 Pb++ + 4.0000 H2O  =  Pb4(OH)4++++ +4.0000 H+
-        -llnl_gamma           5.5    
-        log_k           -20.8803
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Pb4(OH)4+4
-#	Enthalpy of formation:	-0 kcal/mol
- 
-8.0000 H2O + 6.0000 Pb++  =  Pb6(OH)8++++ +8.0000 H+
-        -llnl_gamma           5.5    
-        log_k           -43.5606
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Pb6(OH)8+4
-#	Enthalpy of formation:	-0 kcal/mol
- 
-1.0000 Pb++ + 1.0000 Br-  =  PbBr+
-        -llnl_gamma           4.0    
-        log_k           +1.1831
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	PbBr+
-#	Enthalpy of formation:	-0 kcal/mol
- 
-2.0000 Br- + 1.0000 Pb++  =  PbBr2
-        -llnl_gamma           3.0    
-        log_k           +1.5062
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	PbBr2
-#	Enthalpy of formation:	-0 kcal/mol
- 
-3.0000 Br- + 1.0000 Pb++  =  PbBr3-
-        -llnl_gamma           4.0    
-        log_k           +1.2336
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	PbBr3-
-#	Enthalpy of formation:	-0 kcal/mol
- 
-1.0000 Pb++ + 1.0000 BrO3-  =  PbBrO3+
-        -llnl_gamma           4.0    
-        log_k           +1.9373
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	PbBrO3+
-#	Enthalpy of formation:	-0 kcal/mol
- 
-1.0000 Pb++ + 1.0000 CH3COOH  =  PbCH3COO+ +1.0000 H+
-        -llnl_gamma           4.0    
-        log_k           -2.3603
-	-delta_H	-2.33147e-15	kJ/mol	# Calculated enthalpy of reaction	PbCH3COO+
-#	Enthalpy of formation:	-115.88 kcal/mol
-        -analytic -2.6822e+001 1.0992e-003 7.3688e+002 8.4407e+000 7.0266e+004
-#       -Range:  0-300
-
-1.0000 Pb++ + 1.0000 HCO3-  =  PbCO3 +1.0000 H+
-        -llnl_gamma           3.0    
-        log_k           -3.7488
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	PbCO3
-#	Enthalpy of formation:	-0 kcal/mol
- 
-1.0000 Pb++ + 1.0000 Cl-  =  PbCl+
-        -llnl_gamma           4.0    
-        log_k           +1.4374
-	-delta_H	4.53127	kJ/mol	# Calculated enthalpy of reaction	PbCl+
-#	Enthalpy of formation:	-38.63 kcal/mol
-        -analytic 1.1948e+002 4.3527e-002 -2.7666e+003 -4.9190e+001 -4.3206e+001
-#       -Range:  0-300
-
-2.0000 Cl- + 1.0000 Pb++  =  PbCl2
-        -llnl_gamma           3.0    
-        log_k           +2.0026
-	-delta_H	8.14206	kJ/mol	# Calculated enthalpy of reaction	PbCl2
-#	Enthalpy of formation:	-77.7 kcal/mol
-        -analytic 2.2537e+002 7.7574e-002 -5.5112e+003 -9.2131e+001 -8.6064e+001
-#       -Range:  0-300
-
-3.0000 Cl- + 1.0000 Pb++  =  PbCl3-
-        -llnl_gamma           4.0    
-        log_k           +1.6881
-	-delta_H	7.86174	kJ/mol	# Calculated enthalpy of reaction	PbCl3-
-#	Enthalpy of formation:	-117.7 kcal/mol
-        -analytic 2.5254e+002 8.9159e-002 -6.0116e+003 -1.0395e+002 -9.3880e+001
-#       -Range:  0-300
-
-4.0000 Cl- + 1.0000 Pb++  =  PbCl4--
-        -llnl_gamma           4.0    
-        log_k           +1.4909
-	-delta_H	-7.18811	kJ/mol	# Calculated enthalpy of reaction	PbCl4-2
-#	Enthalpy of formation:	-161.23 kcal/mol
-        -analytic 1.4048e+002 7.6332e-002 -1.1507e+003 -6.3786e+001 -1.7997e+001
-#       -Range:  0-300
-
-1.0000 Pb++ + 1.0000 ClO3-  =  PbClO3+
-        -llnl_gamma           4.0    
-        log_k           -0.2208
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	PbClO3+
-#	Enthalpy of formation:	-0 kcal/mol
- 
-1.0000 Pb++ + 1.0000 F-  =  PbF+
-        -llnl_gamma           4.0    
-        log_k           +0.8284
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	PbF+
-#	Enthalpy of formation:	-0 kcal/mol
- 
-2.0000 F- + 1.0000 Pb++  =  PbF2
-        -llnl_gamma           3.0    
-        log_k           +1.6132
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	PbF2
-#	Enthalpy of formation:	-0 kcal/mol
- 
-1.0000 Pb++ + 1.0000 HPO4-- + 1.0000 H+  =  PbH2PO4+
-        -llnl_gamma           4.0    
-        log_k           +1.5000
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	PbH2PO4+
-#	Enthalpy of formation:	-0 kcal/mol
- 
-1.0000 Pb++ + 1.0000 HPO4--  =  PbHPO4
-        -llnl_gamma           3.0    
-        log_k           +3.1000
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	PbHPO4
-#	Enthalpy of formation:	-0 kcal/mol
- 
-1.0000 Pb++ + 1.0000 I-  =  PbI+
-        -llnl_gamma           4.0    
-        log_k           +1.9597
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	PbI+
-#	Enthalpy of formation:	-0 kcal/mol
- 
-2.0000 I- + 1.0000 Pb++  =  PbI2
-        -llnl_gamma           3.0    
-        log_k           +2.7615
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	PbI2
-#	Enthalpy of formation:	-0 kcal/mol
- 
-3.0000 I- + 1.0000 Pb++  =  PbI3-
-        -llnl_gamma           4.0    
-        log_k           +3.3355
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	PbI3-
-#	Enthalpy of formation:	-0 kcal/mol
- 
-4.0000 I- + 1.0000 Pb++  =  PbI4--
-        -llnl_gamma           4.0    
-        log_k           +4.0672
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	PbI4-2
-#	Enthalpy of formation:	-0 kcal/mol
- 
-1.0000 Pb++ + 1.0000 NO3-  =  PbNO3+
-        -llnl_gamma           4.0    
-        log_k           +1.2271
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	PbNO3+
-#	Enthalpy of formation:	-0 kcal/mol
- 
-1.0000 Pb++ + 1.0000 H2O  =  PbOH+ +1.0000 H+
-        -llnl_gamma           4.0    
-        log_k           -7.6951
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	PbOH+
-#	Enthalpy of formation:	-0 kcal/mol
- 
-2.0000 HPO4-- + 1.0000 Pb++  =  PbP2O7-- +1.0000 H2O
-        -llnl_gamma           4.0    
-        log_k           +7.4136
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	PbP2O7-2
-#	Enthalpy of formation:	-0 kcal/mol
- 
-1.0000 Thiocyanate- + 1.0000 Pb++  =  PbThiocyanate+
-        -llnl_gamma           4.0    
-        log_k           +0.9827
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	PbThiocyanate+
-#	Enthalpy of formation:	-0 kcal/mol
- 
-1.0000 Pd++ + 1.0000 Cl-  =  PdCl+
-        -llnl_gamma           4.0    
-        log_k           +6.0993
-	-delta_H	-31.995	kJ/mol	# Calculated enthalpy of reaction	PdCl+
-#	Enthalpy of formation:	-5.5 kcal/mol
-        -analytic 7.2852e+001 3.6886e-002 7.3102e+002 -3.2402e+001 1.1385e+001
-#       -Range:  0-300
-
-2.0000 Cl- + 1.0000 Pd++  =  PdCl2
-        -llnl_gamma           3.0    
-        log_k           +10.7327
-	-delta_H	-66.1658	kJ/mol	# Calculated enthalpy of reaction	PdCl2
-#	Enthalpy of formation:	-53.6 kcal/mol
-        -analytic 1.6849e+002 7.9321e-002 8.2874e+002 -7.4416e+001 1.2882e+001
-#       -Range:  0-300
-
-3.0000 Cl- + 1.0000 Pd++  =  PdCl3-
-        -llnl_gamma           4.0    
-        log_k           +13.0937
-	-delta_H	-101.592	kJ/mol	# Calculated enthalpy of reaction	PdCl3-
-#	Enthalpy of formation:	-102 kcal/mol
-        -analytic 4.5978e+001 6.2999e-002 6.9333e+003 -3.0257e+001 1.0817e+002
-#       -Range:  0-300
-
-4.0000 Cl- + 1.0000 Pd++  =  PdCl4--
-        -llnl_gamma           4.0    
-        log_k           +15.1615
-	-delta_H	-152.08	kJ/mol	# Calculated enthalpy of reaction	PdCl4-2
-#	Enthalpy of formation:	-154 kcal/mol
-        -analytic -3.2209e+001 5.3432e-002 1.2180e+004 -3.7814e+000 1.9006e+002
-#       -Range:  0-300
-
-1.0000 Pd++ + 1.0000 H2O  =  PdO +2.0000 H+
-        -llnl_gamma           3.0    
-        log_k           -2.19
-	-delta_H	6.43081	kJ/mol	# Calculated enthalpy of reaction	PdO
-#	Enthalpy of formation:	-24.7 kcal/mol
-        -analytic 1.3587e+002 2.9292e-002 -4.6645e+003 -5.2997e+001 -7.2825e+001
-#       -Range:  0-300
-
-1.0000 Pd++ + 1.0000 H2O  =  PdOH+ +1.0000 H+
-        -llnl_gamma           4.0    
-        log_k           -1.0905
-	-delta_H	-3.19239	kJ/mol	# Calculated enthalpy of reaction	PdOH+
-#	Enthalpy of formation:	-27 kcal/mol
-        -analytic 1.4291e+001 5.8382e-003 -1.9881e+002 -6.6475e+000 -3.1065e+000
-#       -Range:  0-300
-
-2.0000 HCO3- + 1.0000 Pm+++  =  Pm(CO3)2- +2.0000 H+
-        -llnl_gamma           4.0    
-        log_k           -7.9576
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Pm(CO3)2-
-#	Enthalpy of formation:	-0 kcal/mol
- 
-2.0000 HPO4-- + 1.0000 Pm+++  =  Pm(HPO4)2-
-        -llnl_gamma           4.0    
-        log_k           +9.2000
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Pm(HPO4)2-
-#	Enthalpy of formation:	-0 kcal/mol
- 
-2.0000 H2O + 1.0000 Pm+++  =  Pm(OH)2+ +2.0000 H+
-        -llnl_gamma           4.0    
-        log_k           -16.7902
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Pm(OH)2+
-#	Enthalpy of formation:	-0 kcal/mol
- 
-3.0000 H2O + 1.0000 Pm+++  =  Pm(OH)3 +3.0000 H+
-        -llnl_gamma           3.0    
-        log_k           -26.1852
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Pm(OH)3
-#	Enthalpy of formation:	-0 kcal/mol
- 
-2.0000 HPO4-- + 1.0000 Pm+++  =  Pm(PO4)2--- +2.0000 H+
-        -llnl_gamma           4.0    
-        log_k           -4.6837
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Pm(PO4)2-3
-#	Enthalpy of formation:	-0 kcal/mol
- 
-2.0000 SO4-- + 1.0000 Pm+++  =  Pm(SO4)2-
-        -llnl_gamma           4.0    
-        log_k           +5.2000
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Pm(SO4)2-
-#	Enthalpy of formation:	-0 kcal/mol
- 
-1.0000 Pm+++ + 1.0000 HCO3-  =  PmCO3+ +1.0000 H+
-        -llnl_gamma           4.0    
-        log_k           -2.6288
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	PmCO3+
-#	Enthalpy of formation:	-0 kcal/mol
- 
-1.0000 Pm+++ + 1.0000 Cl-  =  PmCl++
-        -llnl_gamma           4.5    
-        log_k           +0.3400
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	PmCl+2
-#	Enthalpy of formation:	-0 kcal/mol
- 
-1.0000 Pm+++ + 1.0000 F-  =  PmF++
-        -llnl_gamma           4.5    
-        log_k           +3.8000
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	PmF+2
-#	Enthalpy of formation:	-0 kcal/mol
- 
-1.0000 Pm+++ + 1.0000 HPO4-- + 1.0000 H+  =  PmH2PO4++
-        -llnl_gamma           4.5    
-        log_k           +9.6054
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	PmH2PO4+2
-#	Enthalpy of formation:	-0 kcal/mol
- 
-1.0000 Pm+++ + 1.0000 HCO3-  =  PmHCO3++
-        -llnl_gamma           4.5    
-        log_k           +2.1000
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	PmHCO3+2
-#	Enthalpy of formation:	-0 kcal/mol
- 
-1.0000 Pm+++ + 1.0000 HPO4--  =  PmHPO4+
-        -llnl_gamma           4.0    
-        log_k           +5.5000
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	PmHPO4+
-#	Enthalpy of formation:	-0 kcal/mol
- 
-1.0000 Pm+++ + 1.0000 NO3-  =  PmNO3++
-        -llnl_gamma           4.5    
-        log_k           +1.1000
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	PmNO3+2
-#	Enthalpy of formation:	-0 kcal/mol
- 
-1.0000 Pm+++ + 1.0000 H2O  =  PmOH++ +1.0000 H+
-        -llnl_gamma           4.5    
-        log_k           -7.9951
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	PmOH+2
-#	Enthalpy of formation:	-0 kcal/mol
- 
-1.0000 Pm+++ + 1.0000 HPO4--  =  PmPO4 +1.0000 H+
-        -llnl_gamma           3.0    
-        log_k           -0.3718
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	PmPO4
-#	Enthalpy of formation:	-0 kcal/mol
- 
-1.0000 SO4-- + 1.0000 Pm+++  =  PmSO4+
-        -llnl_gamma           4.0    
-        log_k           +3.5000
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	PmSO4+
-#	Enthalpy of formation:	-0 kcal/mol
- 
-2.0000 CH3COOH + 1.0000 Pr+++  =  Pr(CH3COO)2+ +2.0000 H+
-        -llnl_gamma           4.0    
-        log_k           -4.8525
-	-delta_H	-23.8906	kJ/mol	# Calculated enthalpy of reaction	Pr(CH3COO)2+
-#	Enthalpy of formation:	-406.71 kcal/mol
-        -analytic -1.6464e+001 6.2989e-004 -4.4771e+002 3.6947e+000 3.3816e+005
-#       -Range:  0-300
-
-3.0000 CH3COOH + 1.0000 Pr+++  =  Pr(CH3COO)3 +3.0000 H+
-        -llnl_gamma           3.0    
-        log_k           -8.2023
-	-delta_H	-40.3756	kJ/mol	# Calculated enthalpy of reaction	Pr(CH3COO)3
-#	Enthalpy of formation:	-526.75 kcal/mol
-        -analytic -1.2007e+001 4.9332e-004 0.0000e+000 0.0000e+000 3.2789e+005
-#       -Range:  0-300
-
-2.0000 HCO3- + 1.0000 Pr+++  =  Pr(CO3)2- +2.0000 H+
-        -llnl_gamma           4.0    
-        log_k           -8.1076
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Pr(CO3)2-
-#	Enthalpy of formation:	-0 kcal/mol
- 
-2.0000 HPO4-- + 1.0000 Pr+++  =  Pr(HPO4)2-
-        -llnl_gamma           4.0    
-        log_k           +8.9000
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Pr(HPO4)2-
-#	Enthalpy of formation:	-0 kcal/mol
- 
-2.0000 HPO4-- + 1.0000 Pr+++  =  Pr(PO4)2--- +2.0000 H+
-        -llnl_gamma           4.0    
-        log_k           -5.5637
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Pr(PO4)2-3
-#	Enthalpy of formation:	-0 kcal/mol
- 
-2.0000 SO4-- + 1.0000 Pr+++  =  Pr(SO4)2-
-        -llnl_gamma           4.0    
-        log_k           +4.9000
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Pr(SO4)2-
-#	Enthalpy of formation:	-0 kcal/mol
- 
-1.0000 Pr+++ + 1.0000 CH3COOH  =  PrCH3COO++ +1.0000 H+
-        -llnl_gamma           4.5    
-        log_k           -2.0451
-	-delta_H	-12.4683	kJ/mol	# Calculated enthalpy of reaction	PrAcetate+2
-#	Enthalpy of formation:	-287.88 kcal/mol
-        -analytic -8.5624e+000 9.3878e-004 -5.7551e+002 2.2087e+000 2.4126e+005
-#       -Range:  0-300
-
-1.0000 Pr+++ + 1.0000 HCO3-  =  PrCO3+ +1.0000 H+
-        -llnl_gamma           4.0    
-        log_k           -2.7722
-	-delta_H	92.458	kJ/mol	# Calculated enthalpy of reaction	PrCO3+
-#	Enthalpy of formation:	-311.6 kcal/mol
-        -analytic 2.2079e+002 5.2156e-002 -6.5821e+003 -8.7701e+001 -1.0277e+002
-#       -Range:  0-300
-
-1.0000 Pr+++ + 1.0000 Cl-  =  PrCl++
-        -llnl_gamma           4.5    
-        log_k           +0.3086
-	-delta_H	14.3637	kJ/mol	# Calculated enthalpy of reaction	PrCl+2
-#	Enthalpy of formation:	-205.3 kcal/mol
-        -analytic 7.5152e+001 3.7446e-002 -1.6661e+003 -3.2490e+001 -2.6020e+001
-#       -Range:  0-300
-
-2.0000 Cl- + 1.0000 Pr+++  =  PrCl2+
-        -llnl_gamma           4.0    
-        log_k           +0.0308
-	-delta_H	20.3593	kJ/mol	# Calculated enthalpy of reaction	PrCl2+
-#	Enthalpy of formation:	-243.8 kcal/mol
-        -analytic 2.2848e+002 8.1250e-002 -6.0401e+003 -9.3909e+001 -9.4318e+001
-#       -Range:  0-300
-
-3.0000 Cl- + 1.0000 Pr+++  =  PrCl3
-        -llnl_gamma           3.0    
-        log_k           -0.3203
-	-delta_H	14.2214	kJ/mol	# Calculated enthalpy of reaction	PrCl3
-#	Enthalpy of formation:	-285.2 kcal/mol
-        -analytic 4.5016e+002 1.3095e-001 -1.2588e+004 -1.8075e+002 -1.9656e+002
-#       -Range:  0-300
-
-4.0000 Cl- + 1.0000 Pr+++  =  PrCl4-
-        -llnl_gamma           4.0    
-        log_k           -0.7447
-	-delta_H	-4.05011	kJ/mol	# Calculated enthalpy of reaction	PrCl4-
-#	Enthalpy of formation:	-329.5 kcal/mol
-        -analytic 5.4245e+002 1.3647e-001 -1.5564e+004 -2.1485e+002 -2.4302e+002
-#       -Range:  0-300
-
-1.0000 Pr+++ + 1.0000 F-  =  PrF++
-        -llnl_gamma           4.5    
-        log_k           +4.2221
-	-delta_H	23.2212	kJ/mol	# Calculated enthalpy of reaction	PrF+2
-#	Enthalpy of formation:	-243.4 kcal/mol
-        -analytic 9.5146e+001 4.1115e-002 -2.5463e+003 -3.8236e+001 -3.9760e+001
-#       -Range:  0-300
-
-2.0000 F- + 1.0000 Pr+++  =  PrF2+
-        -llnl_gamma           4.0    
-        log_k           +7.3447
-	-delta_H	14.644	kJ/mol	# Calculated enthalpy of reaction	PrF2+
-#	Enthalpy of formation:	-325.6 kcal/mol
-        -analytic 2.4997e+002 8.5251e-002 -6.1908e+003 -9.9912e+001 -9.6675e+001
-#       -Range:  0-300
-
-3.0000 F- + 1.0000 Pr+++  =  PrF3
-        -llnl_gamma           3.0    
-        log_k           +9.6610
-	-delta_H	-6.4852	kJ/mol	# Calculated enthalpy of reaction	PrF3
-#	Enthalpy of formation:	-410.8 kcal/mol
-        -analytic 4.7885e+002 1.3764e-001 -1.2080e+004 -1.8980e+002 -1.8864e+002
-#       -Range:  0-300
-
-4.0000 F- + 1.0000 Pr+++  =  PrF4-
-        -llnl_gamma           4.0    
-        log_k           +11.5375
-	-delta_H	-47.2792	kJ/mol	# Calculated enthalpy of reaction	PrF4-
-#	Enthalpy of formation:	-500.7 kcal/mol
-        -analytic 5.5774e+002 1.4067e-001 -1.3523e+004 -2.1933e+002 -2.1118e+002
-#       -Range:  0-300
-
-1.0000 Pr+++ + 1.0000 HPO4-- + 1.0000 H+  =  PrH2PO4++
-        -llnl_gamma           4.5    
-        log_k           +9.5950
-	-delta_H	-16.2548	kJ/mol	# Calculated enthalpy of reaction	PrH2PO4+2
-#	Enthalpy of formation:	-481.5 kcal/mol
-        -analytic 1.0501e+002 6.3059e-002 3.8161e+002 -4.6656e+001 5.9234e+000
-#       -Range:  0-300
-
-1.0000 Pr+++ + 1.0000 HCO3-  =  PrHCO3++
-        -llnl_gamma           4.5    
-        log_k           +1.9190
-	-delta_H	-12.9788	kJ/mol	# Calculated enthalpy of reaction	PrHCO3+2
-#	Enthalpy of formation:	-336.8 kcal/mol
-        -analytic 2.2010e+001 2.8541e-002 1.4574e+003 -1.3522e+001 2.2734e+001
-#       -Range:  0-300
-
-1.0000 Pr+++ + 1.0000 HPO4--  =  PrHPO4+
-        -llnl_gamma           4.0    
-        log_k           +5.4000
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	PrHPO4+
-#	Enthalpy of formation:	-0 kcal/mol
- 
-1.0000 Pr+++ + 1.0000 NO3-  =  PrNO3++
-        -llnl_gamma           4.5    
-        log_k           +0.6546
-	-delta_H	-27.9115	kJ/mol	# Calculated enthalpy of reaction	PrNO3+2
-#	Enthalpy of formation:	-224.9 kcal/mol
-        -analytic 1.4297e+001 2.5214e-002 2.1756e+003 -1.1490e+001 3.3943e+001
-#       -Range:  0-300
-
-1.0000 Pr+++ + 1.0000 H2O  =  PrO+ +2.0000 H+
-        -llnl_gamma           4.0    
-        log_k           -17.29
-	-delta_H	117.642	kJ/mol	# Calculated enthalpy of reaction	PrO+
-#	Enthalpy of formation:	-209 kcal/mol
-        -analytic 1.7927e+002 2.9467e-002 -1.3815e+004 -6.4259e+001 -2.1562e+002
-#       -Range:  0-300
-
-2.0000 H2O + 1.0000 Pr+++  =  PrO2- +4.0000 H+
-        -llnl_gamma           4.0    
-        log_k           -37.5852
-	-delta_H	301.39	kJ/mol	# Calculated enthalpy of reaction	PrO2-
-#	Enthalpy of formation:	-233.4 kcal/mol
-        -analytic -4.4480e+001 -1.6327e-002 -7.9031e+003 1.9348e+001 -8.5440e+005
-#       -Range:  0-300
-
-2.0000 H2O + 1.0000 Pr+++  =  PrO2H +3.0000 H+
-        -llnl_gamma           3.0    
-        log_k           -26.5901
-	-delta_H	231.517	kJ/mol	# Calculated enthalpy of reaction	PrO2H
-#	Enthalpy of formation:	-250.1 kcal/mol
-        -analytic 3.3930e+002 4.4894e-002 -2.3769e+004 -1.2106e+002 -3.7099e+002
-#       -Range:  0-300
-
-1.0000 Pr+++ + 1.0000 H2O  =  PrOH++ +1.0000 H+
-        -llnl_gamma           4.5    
-        log_k           -8.274
-	-delta_H	81.2407	kJ/mol	# Calculated enthalpy of reaction	PrOH+2
-#	Enthalpy of formation:	-217.7 kcal/mol
-        -analytic 5.6599e+001 1.1073e-002 -5.9197e+003 -1.9525e+001 -9.2388e+001
-#       -Range:  0-300
-
-1.0000 Pr+++ + 1.0000 HPO4--  =  PrPO4 +1.0000 H+
-        -llnl_gamma           3.0    
-        log_k           -0.7218
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	PrPO4
-#	Enthalpy of formation:	-0 kcal/mol
- 
-1.0000 SO4-- + 1.0000 Pr+++  =  PrSO4+
-        -llnl_gamma           4.0    
-        log_k           -3.687
-	-delta_H	19.6648	kJ/mol	# Calculated enthalpy of reaction	PrSO4+
-#	Enthalpy of formation:	-381.5 kcal/mol
-        -analytic 2.9156e+002 8.4671e-002 -1.0638e+004 -1.1509e+002 -1.6608e+002
-#       -Range:  0-300
-
-2.0000 HPO4-- + 1.0000 Pu++++  =  Pu(HPO4)2
-        -llnl_gamma           3.0    
-        log_k           +23.8483
-	-delta_H	25.9279	kJ/mol	# Calculated enthalpy of reaction	Pu(HPO4)2
-#	Enthalpy of formation:	-3094.13 kJ/mol
-        -analytic 9.2387e+002 3.2577e-001 -2.0881e+004 -3.7466e+002 -3.5492e+002
-#       -Range:  0-200
-
-3.0000 HPO4-- + 1.0000 Pu++++  =  Pu(HPO4)3--
-        -llnl_gamma           4.0    
-        log_k           +33.4599
-	-delta_H	-6.49412	kJ/mol	# Calculated enthalpy of reaction	Pu(HPO4)3-2
-#	Enthalpy of formation:	-4418.63 kJ/mol
-        -analytic 6.4515e+002 2.3011e-001 -1.2752e+004 -2.5761e+002 -1.9917e+002
-#       -Range:  0-300
-
-4.0000 HPO4-- + 1.0000 Pu++++  =  Pu(HPO4)4----
-        -llnl_gamma           4.0    
-        log_k           +43.2467
-	-delta_H	-77.4832	kJ/mol	# Calculated enthalpy of reaction	Pu(HPO4)4-4
-#	Enthalpy of formation:	-5781.7 kJ/mol
-        -analytic 8.5301e+002 3.0730e-001 -1.3644e+004 -3.4573e+002 -2.1316e+002
-#       -Range:  0-300
-
-2.0000 H2O + 1.0000 Pu++++  =  Pu(OH)2++ +2.0000 H+
-        -llnl_gamma           4.5    
-        log_k           -2.3235
-	-delta_H	74.3477	kJ/mol	# Calculated enthalpy of reaction	Pu(OH)2+2
-#	Enthalpy of formation:	-1033.22 kJ/mol
-        -analytic 7.5979e+001 6.8394e-003 -6.3710e+003 -2.3833e+001 -9.9435e+001
-#       -Range:  0-300
-
-3.0000 H2O + 1.0000 Pu++++  =  Pu(OH)3+ +3.0000 H+
-        -llnl_gamma           4.0    
-        log_k           -5.281
-	-delta_H	96.578	kJ/mol	# Calculated enthalpy of reaction	Pu(OH)3+
-#	Enthalpy of formation:	-1296.83 kJ/mol
-        -analytic 1.0874e+002 1.4199e-002 -8.4954e+003 -3.6278e+001 -1.3259e+002
-#       -Range:  0-300
-
-4.0000 H2O + 1.0000 Pu++++  =  Pu(OH)4 +4.0000 H+
-        -llnl_gamma           3.0    
-        log_k           -9.5174
-	-delta_H	109.113	kJ/mol	# Calculated enthalpy of reaction	Pu(OH)4
-#	Enthalpy of formation:	-1570.13 kJ/mol
-        -analytic 2.7913e+002 1.0252e-001 -1.1289e+004 -1.1369e+002 -1.9181e+002
-#       -Range:  0-200
-
-2.0000 SO4-- + 1.0000 Pu++++  =  Pu(SO4)2
-        -llnl_gamma           3.0    
-        log_k           +10.2456
-	-delta_H	41.0122	kJ/mol	# Calculated enthalpy of reaction	Pu(SO4)2
-#	Enthalpy of formation:	-2314.08 kJ/mol
-        -analytic 5.3705e+002 1.9308e-001 -1.3213e+004 -2.1824e+002 -2.2457e+002
-#       -Range:  0-200
-
-2.0000 SO4-- + 1.0000 Pu+++  =  Pu(SO4)2-
-        -llnl_gamma           4.0    
-        log_k           +6.3200
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Pu(SO4)2-
-#	Enthalpy of formation:	-0 kcal/mol
- 
-1.0000 Pu++++ + 1.0000 F-  =  PuF+++
-        -llnl_gamma           5.0    
-        log_k           +8.4600
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	PuF+3
-#	Enthalpy of formation:	-0 kcal/mol
- 
-2.0000 F- + 1.0000 Pu++++  =  PuF2++
-        -llnl_gamma           4.5    
-        log_k           +15.4000
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	PuF2+2
-#	Enthalpy of formation:	-0 kcal/mol
- 
-3.0000 F- + 1.0000 Pu++++  =  PuF3+
-        -llnl_gamma           4.0    
-        log_k           +5.3000
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	PuF3+
-#	Enthalpy of formation:	-0 kcal/mol
- 
-4.0000 F- + 1.0000 Pu++++  =  PuF4
-        -llnl_gamma           3.0    
-        log_k           +4.2000
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	PuF4
-#	Enthalpy of formation:	-0 kcal/mol
- 
-1.0000 Pu+++ + 1.0000 HPO4-- + 1.0000 H+  =  PuH2PO4++
-        -llnl_gamma           4.5    
-        log_k           +9.6817
-	-delta_H	28.597	kJ/mol	# Calculated enthalpy of reaction	PuH2PO4+2
-#	Enthalpy of formation:	-1855.04 kJ/mol
-        -analytic 2.1595e+002 6.4502e-002 -6.4723e+003 -8.2341e+001 -1.0106e+002
-#       -Range:  0-300
-
-1.0000 Pu++++ + 1.0000 HPO4--  =  PuHPO4++
-        -llnl_gamma           4.5    
-        log_k           +13.0103
-	-delta_H	40.306	kJ/mol	# Calculated enthalpy of reaction	PuHPO4+2
-#	Enthalpy of formation:	-1787.67 kJ/mol
-        -analytic 2.2662e+002 7.1073e-002 -6.9134e+003 -8.5504e+001 -1.0794e+002
-#       -Range:  0-300
-
-2.0000 HCO3- + 1.0000 PuO2++  =  PuO2(CO3)2-- +2.0000 H+
-        -llnl_gamma           4.0    
-        log_k           -5.7428
-	-delta_H	52.3345	kJ/mol	# Calculated enthalpy of reaction	PuO2(CO3)2-2
-#	Enthalpy of formation:	-2149.11 kJ/mol
-        -analytic 2.6589e+002 7.6132e-002 -9.7187e+003 -1.0577e+002 -1.5173e+002
-#       -Range:  0-300
-
-1.0000 PuO2++ + 1.0000 Cl-  =  PuO2Cl+
-        -llnl_gamma           4.0    
-        log_k           -0.2084
-	-delta_H	11.6127	kJ/mol	# Calculated enthalpy of reaction	PuO2Cl+
-#	Enthalpy of formation:	-977.045 kJ/mol
-        -analytic 9.8385e+001 3.8617e-002 -2.5210e+003 -4.1075e+001 -3.9367e+001
-#       -Range:  0-300
-
-1.0000 PuO2++ + 1.0000 F-  =  PuO2F+
-        -llnl_gamma           4.0    
-        log_k           +5.6674
-	-delta_H	-5.2094	kJ/mol	# Calculated enthalpy of reaction	PuO2F+
-#	Enthalpy of formation:	-1162.13 kJ/mol
-        -analytic 1.1412e+002 4.1224e-002 -2.0503e+003 -4.6009e+001 -3.2027e+001
-#       -Range:  0-300
-
-2.0000 F- + 1.0000 PuO2++  =  PuO2F2
-        -llnl_gamma           3.0    
-        log_k           +10.9669
-	-delta_H	-15.4738	kJ/mol	# Calculated enthalpy of reaction	PuO2F2
-#	Enthalpy of formation:	-1507.75 kJ/mol
-        -analytic 2.5502e+002 9.1597e-002 -4.4557e+003 -1.0362e+002 -7.5752e+001
-#       -Range:  0-200
-
-3.0000 F- + 1.0000 PuO2++  =  PuO2F3-
-        -llnl_gamma           4.0    
-        log_k           +15.9160
-	-delta_H	-29.4032	kJ/mol	# Calculated enthalpy of reaction	PuO2F3-
-#	Enthalpy of formation:	-1857.02 kJ/mol
-        -analytic 3.6102e+002 8.6364e-002 -8.7129e+003 -1.3805e+002 -1.3606e+002
-#       -Range:  0-300
-
-4.0000 F- + 1.0000 PuO2++  =  PuO2F4--
-        -llnl_gamma           4.0    
-        log_k           +18.7628
-	-delta_H	-39.9786	kJ/mol	# Calculated enthalpy of reaction	PuO2F4-2
-#	Enthalpy of formation:	-2202.95 kJ/mol
-        -analytic 4.6913e+002 1.3649e-001 -9.8336e+003 -1.8510e+002 -1.5358e+002
-#       -Range:  0-300
-
-1.0000 PuO2++ + 1.0000 HPO4-- + 1.0000 H+  =  PuO2H2PO4+
-        -llnl_gamma           4.0    
-        log_k           +11.2059
-	-delta_H	-6.63904	kJ/mol	# Calculated enthalpy of reaction	PuO2H2PO4+
-#	Enthalpy of formation:	-2120.3 kJ/mol
-        -analytic 2.1053e+002 6.8671e-002 -4.3390e+003 -8.2930e+001 -6.7768e+001
-#       -Range:  0-300
-
-1.0000 PuO2+ + 1.0000 H2O  =  PuO2OH +1.0000 H+
-        -llnl_gamma           3.0    
-        log_k           -9.6674
-	-delta_H	69.1763	kJ/mol	# Calculated enthalpy of reaction	PuO2OH
-#	Enthalpy of formation:	-1130.85 kJ/mol
-        -analytic 7.1080e+001 2.6141e-002 -5.0337e+003 -2.8956e+001 -8.5504e+001
-#       -Range:  0-200
-
-1.0000 PuO2++ + 1.0000 H2O  =  PuO2OH+ +1.0000 H+
-        -llnl_gamma           4.0    
-        log_k           -5.6379
-	-delta_H	45.2823	kJ/mol	# Calculated enthalpy of reaction	PuO2OH+
-#	Enthalpy of formation:	-1062.13 kJ/mol
-        -analytic -3.9012e+000 1.1645e-003 -1.1299e+003 1.3419e+000 -1.4364e+005
-#       -Range:  0-300
-
-1.0000 SO4-- + 1.0000 PuO2++  =  PuO2SO4
-        -llnl_gamma           3.0    
-        log_k           +3.2658
-	-delta_H	20.0746	kJ/mol	# Calculated enthalpy of reaction	PuO2SO4
-#	Enthalpy of formation:	-1711.11 kJ/mol
-        -analytic 2.0363e+002 7.3903e-002 -5.1940e+003 -8.2833e+001 -8.8273e+001
-#       -Range:  0-200
-
-1.0000 Pu+++ + 1.0000 H2O  =  PuOH++ +1.0000 H+
-        -llnl_gamma           4.5    
-        log_k           -7.968
-	-delta_H	53.5143	kJ/mol	# Calculated enthalpy of reaction	PuOH+2
-#	Enthalpy of formation:	-823.876 kJ/mol
-        -analytic 3.0065e+000 3.0278e-003 -1.9675e+003 -1.6100e+000 -1.1524e+005
-#       -Range:  0-300
-
-1.0000 Pu++++ + 1.0000 H2O  =  PuOH+++ +1.0000 H+
-        -llnl_gamma           5.0    
-        log_k           -0.5048
-	-delta_H	48.1823	kJ/mol	# Calculated enthalpy of reaction	PuOH+3
-#	Enthalpy of formation:	-773.549 kJ/mol
-        -analytic 4.1056e+001 1.1119e-003 -3.9252e+003 -1.1609e+001 -6.1260e+001
-#       -Range:  0-300
-
-1.0000 SO4-- + 1.0000 Pu+++  =  PuSO4+
-        -llnl_gamma           4.0    
-        log_k           +3.4935
-	-delta_H	14.6006	kJ/mol	# Calculated enthalpy of reaction	PuSO4+
-#	Enthalpy of formation:	-1486.55 kJ/mol
-        -analytic 1.9194e+002 7.7154e-002 -4.2751e+003 -7.9646e+001 -6.6765e+001
-#       -Range:  0-300
-
-1.0000 SO4-- + 1.0000 Pu++++  =  PuSO4++
-        -llnl_gamma           4.5    
-        log_k           +5.7710
-	-delta_H	12.3336	kJ/mol	# Calculated enthalpy of reaction	PuSO4+2
-#	Enthalpy of formation:	-1433.16 kJ/mol
-        -analytic 1.9418e+002 7.5477e-002 -4.2767e+003 -7.9425e+001 -6.6792e+001
-#       -Range:  0-300
-
-2.0000 CH3COOH + 1.0000 Ra++  =  Ra(CH3COO)2 +2.0000 H+
-        -llnl_gamma           3.0    
-        log_k           -7.9018
-	-delta_H	21.0874	kJ/mol	# Calculated enthalpy of reaction	Ra(CH3COO)2
-#	Enthalpy of formation:	-353.26 kcal/mol
-        -analytic 2.2767e+001 3.1254e-003 -6.4558e+003 -7.2253e+000 7.0689e+005
-#       -Range:  0-300
-
-1.0000 Ra++ + 1.0000 CH3COOH  =  RaCH3COO+ +1.0000 H+
-        -llnl_gamma           4.0    
-        log_k           -3.709
-	-delta_H	11.7989	kJ/mol	# Calculated enthalpy of reaction	RaCH3COO+
-#	Enthalpy of formation:	-239.38 kcal/mol
-        -analytic -1.8268e+001 2.9956e-003 1.9313e+001 5.2767e+000 4.9771e+004
-#       -Range:  0-300
-
-2.0000 CH3COOH + 1.0000 Rb+  =  Rb(CH3COO)2- +2.0000 H+
-        -llnl_gamma           4.0    
-        log_k           -9.7636
-	-delta_H	-1.12968	kJ/mol	# Calculated enthalpy of reaction	Rb(CH3COO)2-
-#	Enthalpy of formation:	-292.49 kcal/mol
-        -analytic -1.9198e+002 -4.2101e-002 5.5792e+003 7.1152e+001 8.7114e+001
-#       -Range:  0-300
-
-1.0000 Rb+ + 1.0000 Br-  =  RbBr
-        -llnl_gamma           3.0    
-        log_k           -1.2168
-	-delta_H	13.9327	kJ/mol	# Calculated enthalpy of reaction	RbBr
-#	Enthalpy of formation:	-85.73 kcal/mol
-        -analytic 1.2054e+002 3.3825e-002 -3.9500e+003 -4.7920e+001 -6.1671e+001
-#       -Range:  0-300
-
-1.0000 Rb+ + 1.0000 CH3COOH  =  RbCH3COO +1.0000 H+
-        -llnl_gamma           3.0    
-        log_k           -4.7279
-	-delta_H	4.89528	kJ/mol	# Calculated enthalpy of reaction	RbCH3COO
-#	Enthalpy of formation:	-174.95 kcal/mol
-        -analytic 1.5661e+001 -2.4230e-003 -2.5280e+003 -5.4433e+000 2.0344e+005
-#       -Range:  0-300
-
-1.0000 Rb+ + 1.0000 Cl-  =  RbCl
-        -llnl_gamma           3.0    
-        log_k           -0.9595
-	-delta_H	13.1922	kJ/mol	# Calculated enthalpy of reaction	RbCl
-#	Enthalpy of formation:	-96.8 kcal/mol
-        -analytic 1.2689e+002 3.5557e-002 -4.0822e+003 -5.0412e+001 -6.3736e+001
-#       -Range:  0-300
-
-1.0000 Rb+ + 1.0000 F-  =  RbF
-        -llnl_gamma           3.0    
-        log_k           +0.9602
-	-delta_H	1.92464	kJ/mol	# Calculated enthalpy of reaction	RbF
-#	Enthalpy of formation:	-139.71 kcal/mol
-        -analytic 1.3893e+002 3.8188e-002 -3.8677e+003 -5.5109e+001 -6.0393e+001
-#       -Range:  0-300
-
-1.0000 Rb+ + 1.0000 I-  =  RbI
-        -llnl_gamma           3.0    
-        log_k           -0.8136
-	-delta_H	7.1128	kJ/mol	# Calculated enthalpy of reaction	RbI
-#	Enthalpy of formation:	-71.92 kcal/mol
-        -analytic 1.1486e+002 3.3121e-002 -3.4217e+003 -4.6096e+001 -5.3426e+001
-#       -Range:  0-300
-
-2.0000 Cl- + 1.0000 Ru+++  =  Ru(Cl)2+
-        -llnl_gamma           4.0    
-        log_k           +3.7527
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Ru(Cl)2+
-#	Enthalpy of formation:	-0 kcal/mol
- 
-3.0000 Cl- + 1.0000 Ru+++  =  Ru(Cl)3
-        -llnl_gamma           3.0    
-        log_k           +4.2976
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Ru(Cl)3
-#	Enthalpy of formation:	-0 kcal/mol
- 
-2.0000 H2O + 1.0000 Ru+++  =  Ru(OH)2+ +2.0000 H+
-        -llnl_gamma           4.0    
-        log_k           -3.5148
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Ru(OH)2+
-#	Enthalpy of formation:	-0 kcal/mol
- 
-1.0000 Ru(OH)2++ + 1.0000 Cl-  =  Ru(OH)2Cl+
-        -llnl_gamma           4.0    
-        log_k           +1.3858
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Ru(OH)2Cl+
-#	Enthalpy of formation:	-0 kcal/mol
- 
-2.0000 Cl- + 1.0000 Ru(OH)2++  =  Ru(OH)2Cl2
-        -llnl_gamma           3.0    
-        log_k           +1.8081
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Ru(OH)2Cl2
-#	Enthalpy of formation:	-0 kcal/mol
- 
-3.0000 Cl- + 1.0000 Ru(OH)2++  =  Ru(OH)2Cl3-
-        -llnl_gamma           4.0    
-        log_k           +1.6172
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Ru(OH)2Cl3-
-#	Enthalpy of formation:	-0 kcal/mol
- 
-4.0000 Cl- + 1.0000 Ru(OH)2++  =  Ru(OH)2Cl4--
-        -llnl_gamma           4.0    
-        log_k           +2.7052
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Ru(OH)2Cl4-2
-#	Enthalpy of formation:	-0 kcal/mol
- 
-1.0000 SO4-- + 1.0000 Ru(OH)2++  =  Ru(OH)2SO4
-        -llnl_gamma           3.0    
-        log_k           +1.7941
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Ru(OH)2SO4
-#	Enthalpy of formation:	-0 kcal/mol
- 
-#3.0000 H2O + 1.0000 Ru++ + 0.5000 O2  =  Ru(OH)4 +2.0000 H+
-# Ru(OH)2++ +1.0000 H2O +0.5000 O2  =  4.0000 H+ + 1.0000 RuO4--             log_k           -25.2470
-# 4.0000 H+ + 1.0000 RuO4--  =  Ru++ +2.0000 H2O +1.0000 O2                  log_k           +0.1610
-#1 + 2 + 3
-2H2O + Ru(OH)2++ = Ru(OH)4 + 2H+ 
-        -llnl_gamma           3.0    
-#        log_k           +18.0322
-	log_k		-7.0538
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Ru(OH)4
-#	Enthalpy of formation:	-0 kcal/mol
- 
-2.0000 SO4-- + 1.0000 Ru+++  =  Ru(SO4)2-
-        -llnl_gamma           4.0    
-        log_k           +3.0627
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Ru(SO4)2-
-#	Enthalpy of formation:	-0 kcal/mol
- 
-4.0000 Ru(OH)2++ + 4.0000 H2O  =  Ru4(OH)12++++ +4.0000 H+
-        -llnl_gamma           5.5    
-        log_k           +7.1960
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Ru4(OH)12+4
-#	Enthalpy of formation:	-0 kcal/mol
- 
-1.0000 Ru++ + 1.0000 Cl-  =  RuCl+
-        -llnl_gamma           4.0    
-        log_k           -0.4887
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	RuCl+
-#	Enthalpy of formation:	-0 kcal/mol
- 
-1.0000 Ru+++ + 1.0000 Cl-  =  RuCl++
-        -llnl_gamma           4.5    
-        log_k           +2.1742
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	RuCl+2
-#	Enthalpy of formation:	-0 kcal/mol
- 
-4.0000 Cl- + 1.0000 Ru+++  =  RuCl4-
-        -llnl_gamma           4.0    
-        log_k           +4.1418
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	RuCl4-
-#	Enthalpy of formation:	-0 kcal/mol
- 
-5.0000 Cl- + 1.0000 Ru+++  =  RuCl5--
-        -llnl_gamma           4.0    
-        log_k           +3.8457
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	RuCl5-2
-#	Enthalpy of formation:	-0 kcal/mol
- 
-6.0000 Cl- + 1.0000 Ru+++  =  RuCl6---
-        -llnl_gamma           4.0    
-        log_k           +3.4446
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	RuCl6-3
-#	Enthalpy of formation:	-0 kcal/mol
- 
-1.0000 Ru+++ + 1.0000 H2O  =  RuOH++ +1.0000 H+
-        -llnl_gamma           4.5    
-        log_k           -2.2392
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	RuOH+2
-#	Enthalpy of formation:	-0 kcal/mol
- 
-1.0000 SO4-- + 1.0000 Ru++  =  RuSO4
-        -llnl_gamma           3.0    
-        log_k           +2.3547
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	RuSO4
-#	Enthalpy of formation:	-0 kcal/mol
- 
-1.0000 SO4-- + 1.0000 Ru+++  =  RuSO4+
-        -llnl_gamma           4.0    
-        log_k           +1.9518
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	RuSO4+
-#	Enthalpy of formation:	-0 kcal/mol
- 
-1.0000 HS-  =  S-- +1.0000 H+
-        -llnl_gamma           5.0    
-        log_k           -12.9351
-	-delta_H	49.0364	kJ/mol	# Calculated enthalpy of reaction	S-2
-#	Enthalpy of formation:	32.928 kJ/mol
-        -analytic 9.7756e+001 3.2913e-002 -5.0784e+003 -4.1812e+001 -7.9273e+001
-#       -Range:  0-300
-
-2.0000 H+  + 2.0000 SO3--  = S2O5--  + H2O
-        -llnl_gamma           4.0    
-        log_k           9.5934
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	S2O5-2
-#	Enthalpy of formation:	-0 kcal/mol
-        -analytic 0.12262E+03    0.62883E-01   -0.18005E+04   -0.50798E+02   -0.28132E+02
-#       -Range:  0-300
-
-2.0000 H+ + 1.0000 SO3--  =  SO2 +1.0000 H2O
-        -llnl_gamma           3.0    
-        log_k           +9.0656
-	-delta_H	26.7316	kJ/mol	# Calculated enthalpy of reaction	SO2
-#	Enthalpy of formation:	-77.194 kcal/mol
-        -analytic 9.4048e+001 6.2127e-002 -1.1072e+003 -4.0310e+001 -1.7305e+001
-#       -Range:  0-300
-
-1.0000 Sb(OH)3 + 1.0000 H+  =  Sb(OH)2+ +1.0000 H2O
-        -llnl_gamma           4.0    
-        log_k           +1.4900
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Sb(OH)2+
-#	Enthalpy of formation:	-0 kcal/mol
- 
-        -analytic -4.9192e+000 -1.6439e-004 1.4777e+003 6.0724e-001 2.3059e+001
-#       -Range:  0-300
-
-1.0000 Sb(OH)3 + 1.0000 H+ + 1.0000 F-  =  Sb(OH)2F +1.0000 H2O
-        -llnl_gamma           3.0    
-        log_k           +7.1700
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Sb(OH)2F
-#	Enthalpy of formation:	-0 kcal/mol
- 
-        -analytic -1.6961e+002 5.7364e-002 2.7207e+004 3.7969e+001 -2.2834e+006
-#       -Range:  0-300
-
-1.0000 Sb(OH)3 + 1.0000 H2O  =  Sb(OH)4- +1.0000 H+
-        -llnl_gamma           4.0    
-        log_k           -11.92
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Sb(OH)4-
-#	Enthalpy of formation:	-0 kcal/mol
- 
-        -analytic 4.9839e+001 -6.7112e-003 -4.8976e+003 -1.7138e+001 -8.3725e+004
-#       -Range:  0-300
-
-4.0000 HS- + 2.0000 Sb(OH)3 + 2.0000 H+  =  Sb2S4-- +6.0000 H2O
-        -llnl_gamma           4.0    
-        log_k           +39.1100
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Sb2S4-2
-#	Enthalpy of formation:	-0 kcal/mol
- 
-        -analytic 1.7631e+002 8.3686e-002 9.7091e+003 -7.8605e+001 1.5145e+002
-#       -Range:  0-300
-
-4.0000 Cl- + 3.0000 H+ + 1.0000 Sb(OH)3  =  SbCl4- +3.0000 H2O
-        -llnl_gamma           4.0    
-        log_k           +3.0720
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	SbCl4-
-#	Enthalpy of formation:	-0 kcal/mol
- 
-2.0000 CH3COOH + 1.0000 Sc+++  =  Sc(CH3COO)2+ +2.0000 H+
-        -llnl_gamma           4.0    
-        log_k           -3.7237
-	-delta_H	-43.1789	kJ/mol	# Calculated enthalpy of reaction	Sc(CH3COO)2+
-#	Enthalpy of formation:	-389.32 kcal/mol
-        -analytic -4.1862e+001 -3.9443e-005 2.1444e+002 1.2616e+001 5.5442e+005
-#       -Range:  0-300
-
-3.0000 CH3COOH + 1.0000 Sc+++  =  Sc(CH3COO)3 +3.0000 H+
-        -llnl_gamma           3.0    
-        log_k           -6.6777
-	-delta_H	-70.0402	kJ/mol	# Calculated enthalpy of reaction	Sc(CH3COO)3
-#	Enthalpy of formation:	-511.84 kcal/mol
-        -analytic -5.2525e+001 1.6181e-003 7.5022e+002 1.3988e+001 7.3540e+005
-#       -Range:  0-300
-
-1.0000 Sc+++ + 1.0000 CH3COOH  =  ScCH3COO++ +1.0000 H+
-        -llnl_gamma           4.5    
-        log_k           -1.4294
-	-delta_H	-21.7568	kJ/mol	# Calculated enthalpy of reaction	ScCH3COO+2
-#	Enthalpy of formation:	-268.1 kcal/mol
-        -analytic -2.3400e+001 1.3144e-004 1.1125e+002 7.3527e+000 3.0025e+005
-#       -Range:  0-300
-
-6.0000 F- + 4.0000 H+ + 1.0000 SiO2  =  SiF6-- +2.0000 H2O
-        -llnl_gamma           4.0    
-        log_k           +26.2749
-	-delta_H	-70.9565	kJ/mol	# Calculated enthalpy of reaction	SiF6-2
-#	Enthalpy of formation:	-571 kcal/mol
-        -analytic 2.3209e+002 1.0685e-001 5.8428e+002 -9.6798e+001 9.0486e+000
-#       -Range:  0-300
-
-2.0000 CH3COOH + 1.0000 Sm+++  =  Sm(CH3COO)2+ +2.0000 H+
-        -llnl_gamma           4.0    
-        log_k           -4.7132
-	-delta_H	-25.5224	kJ/mol	# Calculated enthalpy of reaction	Sm(CH3COO)2+
-#	Enthalpy of formation:	-403.5 kcal/mol
-        -analytic -1.4192e+001 2.1732e-003 -1.0267e+003 2.9516e+000 4.4389e+005
-#       -Range:  0-300
-
-3.0000 CH3COOH + 1.0000 Sm+++  =  Sm(CH3COO)3 +3.0000 H+
-        -llnl_gamma           3.0    
-        log_k           -7.8798
-	-delta_H	-43.5554	kJ/mol	# Calculated enthalpy of reaction	Sm(CH3COO)3
-#	Enthalpy of formation:	-523.91 kcal/mol
-        -analytic -2.0765e+001 1.1047e-003 -5.1181e+002 3.4797e+000 5.0618e+005
-#       -Range:  0-300
-
-2.0000 HCO3- + 1.0000 Sm+++  =  Sm(CO3)2- +2.0000 H+
-        -llnl_gamma           4.0    
-        log_k           -7.8576
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Sm(CO3)2-
-#	Enthalpy of formation:	-0 kcal/mol
- 
-2.0000 HPO4-- + 1.0000 Sm+++  =  Sm(HPO4)2-
-        -llnl_gamma           4.0    
-        log_k           +9.4000
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Sm(HPO4)2-
-#	Enthalpy of formation:	-0 kcal/mol
- 
-# Redundant with SmO2-
-#4.0000 H2O + 1.0000 Sm+++  =  Sm(OH)4- +4.0000 H+
-#        -llnl_gamma           4.0    
-#        log_k           -36.8803
-#	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Sm(OH)4-
-##	Enthalpy of formation:	-0 kcal/mol
- 
-2.0000 HPO4-- + 1.0000 Sm+++  =  Sm(PO4)2--- +2.0000 H+
-        -llnl_gamma           4.0    
-        log_k           -4.2437
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Sm(PO4)2-3
-#	Enthalpy of formation:	-0 kcal/mol
- 
-2.0000 SO4-- + 1.0000 Sm+++  =  Sm(SO4)2-
-        -llnl_gamma           4.0    
-        log_k           +5.2000
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Sm(SO4)2-
-#	Enthalpy of formation:	-0 kcal/mol
- 
-1.0000 Sm+++ + 1.0000 CH3COOH  =  SmCH3COO++ +1.0000 H+
-        -llnl_gamma           4.5    
-        log_k           -1.9205
-	-delta_H	-13.598	kJ/mol	# Calculated enthalpy of reaction	SmCH3COO+2
-#	Enthalpy of formation:	-284.55 kcal/mol
-        -analytic -1.1734e+001 1.0889e-003 -5.1061e+002 3.3317e+000 2.6395e+005
-#       -Range:  0-300
-
-1.0000 Sm+++ + 1.0000 HCO3-  =  SmCO3+ +1.0000 H+
-        -llnl_gamma           4.0    
-        log_k           -2.479
-	-delta_H	89.1108	kJ/mol	# Calculated enthalpy of reaction	SmCO3+
-#	Enthalpy of formation:	-308.8 kcal/mol
-        -analytic 2.3486e+002 5.3703e-002 -7.0193e+003 -9.2863e+001 -1.0960e+002
-#       -Range:  0-300
-
-1.0000 Sm+++ + 1.0000 Cl-  =  SmCl++
-        -llnl_gamma           4.5    
-        log_k           +0.3086
-	-delta_H	14.3637	kJ/mol	# Calculated enthalpy of reaction	SmCl+2
-#	Enthalpy of formation:	-201.7 kcal/mol
-        -analytic 9.4972e+001 3.9428e-002 -2.4198e+003 -3.9718e+001 -3.7787e+001
-#       -Range:  0-300
-
-2.0000 Cl- + 1.0000 Sm+++  =  SmCl2+
-        -llnl_gamma           4.0    
-        log_k           -0.0425
-	-delta_H	19.9409	kJ/mol	# Calculated enthalpy of reaction	SmCl2+
-#	Enthalpy of formation:	-240.3 kcal/mol
-        -analytic 2.5872e+002 8.4154e-002 -7.2061e+003 -1.0493e+002 -1.1252e+002
-#       -Range:  0-300
-
-3.0000 Cl- + 1.0000 Sm+++  =  SmCl3
-        -llnl_gamma           3.0    
-        log_k           -0.3936
-	-delta_H	13.803	kJ/mol	# Calculated enthalpy of reaction	SmCl3
-#	Enthalpy of formation:	-281.7 kcal/mol
-        -analytic 4.9535e+002 1.3520e-001 -1.4325e+004 -1.9720e+002 -2.2367e+002
-#       -Range:  0-300
-
-4.0000 Cl- + 1.0000 Sm+++  =  SmCl4-
-        -llnl_gamma           4.0    
-        log_k           -0.818
-	-delta_H	-5.30531	kJ/mol	# Calculated enthalpy of reaction	SmCl4-
-#	Enthalpy of formation:	-326.2 kcal/mol
-        -analytic 6.0562e+002 1.4212e-001 -1.7982e+004 -2.3782e+002 -2.8077e+002
-#       -Range:  0-300
-
-1.0000 Sm+++ + 1.0000 F-  =  SmF++
-        -llnl_gamma           4.5    
-        log_k           +4.3687
-	-delta_H	22.8028	kJ/mol	# Calculated enthalpy of reaction	SmF+2
-#	Enthalpy of formation:	-239.9 kcal/mol
-        -analytic 1.1514e+002 4.3117e-002 -3.2853e+003 -4.5499e+001 -5.1297e+001
-#       -Range:  0-300
-
-2.0000 F- + 1.0000 Sm+++  =  SmF2+
-        -llnl_gamma           4.0    
-        log_k           +7.6379
-	-delta_H	13.8072	kJ/mol	# Calculated enthalpy of reaction	SmF2+
-#	Enthalpy of formation:	-322.2 kcal/mol
-        -analytic 2.8030e+002 8.8143e-002 -7.2857e+003 -1.1092e+002 -1.1377e+002
-#       -Range:  0-300
-
-3.0000 F- + 1.0000 Sm+++  =  SmF3
-        -llnl_gamma           3.0    
-        log_k           +10.0275
-	-delta_H	-8.5772	kJ/mol	# Calculated enthalpy of reaction	SmF3
-#	Enthalpy of formation:	-407.7 kcal/mol
-        -analytic 5.2425e+002 1.4191e-001 -1.3728e+004 -2.0628e+002 -2.1436e+002
-#       -Range:  0-300
-
-4.0000 F- + 1.0000 Sm+++  =  SmF4-
-        -llnl_gamma           4.0    
-        log_k           +11.9773
-	-delta_H	-49.7896	kJ/mol	# Calculated enthalpy of reaction	SmF4-
-#	Enthalpy of formation:	-497.7 kcal/mol
-        -analytic 6.2228e+002 1.4659e-001 -1.5887e+004 -2.4275e+002 -2.4809e+002
-#       -Range:  0-300
-
-1.0000 Sm+++ + 1.0000 HPO4-- + 1.0000 H+  =  SmH2PO4++
-        -llnl_gamma           4.5    
-        log_k           +9.4484
-	-delta_H	-15.8364	kJ/mol	# Calculated enthalpy of reaction	SmH2PO4+2
-#	Enthalpy of formation:	-477.8 kcal/mol
-        -analytic 1.2451e+002 6.4959e-002 -3.9576e+002 -5.3772e+001 -6.2124e+000
-#       -Range:  0-300
-
-1.0000 Sm+++ + 1.0000 HCO3-  =  SmHCO3++
-        -llnl_gamma           4.5    
-        log_k           +1.7724
-	-delta_H	9.19643	kJ/mol	# Calculated enthalpy of reaction	SmHCO3+2
-#	Enthalpy of formation:	-327.9 kcal/mol
-        -analytic 5.5520e+001 3.3265e-002 -7.3142e+002 -2.4727e+001 -1.1430e+001
-#       -Range:  0-300
-
-1.0000 Sm+++ + 1.0000 HPO4--  =  SmHPO4+
-        -llnl_gamma           4.0    
-        log_k           +5.6000
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	SmHPO4+
-#	Enthalpy of formation:	-0 kcal/mol
- 
-1.0000 Sm+++ + 1.0000 NO3-  =  SmNO3++
-        -llnl_gamma           4.5    
-        log_k           +0.8012
-	-delta_H	-29.1667	kJ/mol	# Calculated enthalpy of reaction	SmNO3+2
-#	Enthalpy of formation:	-221.6 kcal/mol
-        -analytic 3.3782e+001 2.7125e-002 1.5091e+003 -1.8632e+001 2.3537e+001
-#       -Range:  0-300
-
-1.0000 Sm+++ + 1.0000 H2O  =  SmO+ +2.0000 H+
-        -llnl_gamma           4.0    
-        log_k           -16.4837
-	-delta_H	113.039	kJ/mol	# Calculated enthalpy of reaction	SmO+
-#	Enthalpy of formation:	-206.5 kcal/mol
-        -analytic 1.8554e+002 3.0198e-002 -1.3791e+004 -6.6588e+001 -2.1526e+002
-#       -Range:  0-300
-
-2.0000 H2O + 1.0000 Sm+++  =  SmO2- +4.0000 H+
-        -llnl_gamma           4.0    
-        log_k           -35.0197
-	-delta_H	285.909	kJ/mol	# Calculated enthalpy of reaction	SmO2-
-#	Enthalpy of formation:	-233.5 kcal/mol
-        -analytic 1.3508e+001 -8.3384e-003 -1.0325e+004 -1.5506e+000 -6.7392e+005
-#       -Range:  0-300
-
-2.0000 H2O + 1.0000 Sm+++  =  SmO2H +3.0000 H+
-        -llnl_gamma           3.0    
-        log_k           -25.9304
-	-delta_H	226.497	kJ/mol	# Calculated enthalpy of reaction	SmO2H
-#	Enthalpy of formation:	-247.7 kcal/mol
-        -analytic 3.6882e+002 5.3761e-002 -2.4317e+004 -1.3305e+002 -3.7956e+002
-#       -Range:  0-300
-
-1.0000 Sm+++ + 1.0000 H2O  =  SmOH++ +1.0000 H+
-        -llnl_gamma           4.5    
-        log_k           -7.9808
-	-delta_H	79.1487	kJ/mol	# Calculated enthalpy of reaction	SmOH+2
-#	Enthalpy of formation:	-214.6 kcal/mol
-        -analytic 6.3793e+001 1.1977e-002 -6.0852e+003 -2.2198e+001 -9.4972e+001
-#       -Range:  0-300
-
-1.0000 Sm+++ + 1.0000 HPO4--  =  SmPO4 +1.0000 H+
-        -llnl_gamma           3.0    
-        log_k           -0.2218
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	SmPO4
-#	Enthalpy of formation:	-0 kcal/mol
- 
-1.0000 Sm+++ + 1.0000 SO4--  =  SmSO4+
-        -llnl_gamma           4.0    
-        log_k           +3.6430
-	-delta_H	20.0832	kJ/mol	# Calculated enthalpy of reaction	SmSO4+
-#	Enthalpy of formation:	-377.8 kcal/mol
-        -analytic 3.0597e+002 8.6258e-002 -9.0231e+003 -1.2032e+002 -1.4089e+002
-#       -Range:  0-300
-
-2.0000 H2O + 1.0000 Sn++  =  Sn(OH)2 +2.0000 H+
-        -llnl_gamma           3.0    
-        log_k           -7.9102
-	-delta_H	42.0534	kJ/mol	# Calculated enthalpy of reaction	Sn(OH)2
-#	Enthalpy of formation:	-128.683 kcal/mol
-        -analytic -3.7979e+001 -1.0893e-002 -1.2048e+003 1.5100e+001 -2.0445e+001
-#       -Range:  0-200
-
-2.0000 H2O + 1.0000 Sn++++  =  Sn(OH)2++ +2.0000 H+
-        -llnl_gamma           4.5    
-        log_k           -0.1902
-	-delta_H	-2.02087	kJ/mol	# Calculated enthalpy of reaction	Sn(OH)2+2
-#	Enthalpy of formation:	-129.888 kcal/mol
-        -analytic -2.1675e+001 5.9697e-003 3.3953e+003 4.8158e+000 -3.2042e+005
-#       -Range:  0-300
-
-3.0000 H2O + 1.0000 Sn++++  =  Sn(OH)3+ +3.0000 H+
-        -llnl_gamma           4.0    
-        log_k           +0.5148
-	-delta_H	-7.59396	kJ/mol	# Calculated enthalpy of reaction	Sn(OH)3+
-#	Enthalpy of formation:	-199.537 kcal/mol
-        -analytic -3.3294e+001 8.8580e-003 5.3803e+003 7.4994e+000 -4.8389e+005
-#       -Range:  0-300
-
-3.0000 H2O + 1.0000 Sn++  =  Sn(OH)3- +3.0000 H+
-        -llnl_gamma           4.0    
-        log_k           -17.4052
-	-delta_H	94.7007	kJ/mol	# Calculated enthalpy of reaction	Sn(OH)3-
-#	Enthalpy of formation:	-184.417 kcal/mol
-        -analytic 1.5614e+002 1.9943e-002 -1.0700e+004 -5.8031e+001 -1.6701e+002
-#       -Range:  0-300
-
-4.0000 H2O + 1.0000 Sn++++  =  Sn(OH)4 +4.0000 H+
-        -llnl_gamma           3.0    
-        log_k           +0.8497
-	-delta_H	-11.0583	kJ/mol	# Calculated enthalpy of reaction	Sn(OH)4
-#	Enthalpy of formation:	-268.682 kcal/mol
-        -analytic -7.9563e+001 -2.2641e-002 2.6682e+003 3.1614e+001 4.5337e+001
-#       -Range:  0-200
-
-2.0000 SO4-- + 1.0000 Sn++++  =  Sn(SO4)2
-        -llnl_gamma           3.0    
-        log_k           -0.8072
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Sn(SO4)2
-#	Enthalpy of formation:	-0 kcal/mol
- 
-1.0000 Sn++ + 1.0000 Cl-  =  SnCl+
-        -llnl_gamma           4.0    
-        log_k           +1.0500
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	SnCl+
-#	Enthalpy of formation:	-0 kcal/mol
- 
-        -analytic 3.0558e+002 8.2458e-002 -8.9329e+003 -1.2088e+002 -1.3948e+002
-#       -Range:  0-300
-
-2.0000 Cl- + 1.0000 Sn++  =  SnCl2
-        -llnl_gamma           3.0    
-        log_k           +1.7100
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	SnCl2
-#	Enthalpy of formation:	-0 kcal/mol
- 
-        -analytic 3.6600e+002 1.0753e-001 -1.0006e+004 -1.4660e+002 -1.5624e+002
-#       -Range:  0-300
-
-3.0000 Cl- + 1.0000 Sn++  =  SnCl3-
-        -llnl_gamma           4.0    
-        log_k           +1.6900
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	SnCl3-
-#	Enthalpy of formation:	-0 kcal/mol
- 
-        -analytic 3.6019e+002 1.0602e-001 -1.0337e+004 -1.4363e+002 -1.6141e+002
-#       -Range:  0-300
-
-1.0000 Sn++ + 1.0000 F-  =  SnF+
-        -llnl_gamma           4.0    
-        log_k           +4.0800
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	SnF+
-#	Enthalpy of formation:	-0 kcal/mol
- 
-        -analytic 3.0020e+002 7.5485e-002 -8.4231e+003 -1.1734e+002 -1.3152e+002
-#       -Range:  0-300
-
-2.0000 F- + 1.0000 Sn++  =  SnF2
-        -llnl_gamma           3.0    
-        log_k           +6.6800
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	SnF2
-#	Enthalpy of formation:	-0 kcal/mol
- 
-        -analytic 4.1241e+002 1.0988e-001 -1.1151e+004 -1.6207e+002 -1.7413e+002
-#       -Range:  0-300
-
-3.0000 F- + 1.0000 Sn++  =  SnF3-
-        -llnl_gamma           4.0    
-        log_k           +9.4600
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	SnF3-
-#	Enthalpy of formation:	-0 kcal/mol
- 
-        -analytic 4.1793e+002 1.0898e-001 -1.1402e+004 -1.6273e+002 -1.7803e+002
-#       -Range:  0-300
-
-1.0000 Sn++ + 1.0000 H2O  =  SnOH+ +1.0000 H+
-        -llnl_gamma           4.0    
-        log_k           -3.9851
-	-delta_H	21.2045	kJ/mol	# Calculated enthalpy of reaction	SnOH+
-#	Enthalpy of formation:	-65.349 kcal/mol
-        -analytic 7.7253e+001 1.9149e-002 -3.3745e+003 -3.0560e+001 -5.2679e+001
-#       -Range:  0-300
-
-1.0000 Sn++++ + 1.0000 H2O  =  SnOH+++ +1.0000 H+
-        -llnl_gamma           5.0    
-        log_k           +0.6049
-	-delta_H	-5.00406	kJ/mol	# Calculated enthalpy of reaction	SnOH+3
-#	Enthalpy of formation:	-62.284 kcal/mol
-        -analytic -1.1548e+001 2.8878e-003 1.9476e+003 2.6622e+000 -1.6274e+005
-#       -Range:  0-300
-
-1.0000 Sn++++ + 1.0000 SO4--  =  SnSO4++
-        -llnl_gamma           4.5    
-        log_k           -3.1094
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	SnSO4+2
-#	Enthalpy of formation:	-0 kcal/mol
- 
-2.0000 CH3COOH + 1.0000 Sr++  =  Sr(CH3COO)2 +2.0000 H+
-        -llnl_gamma           3.0    
-        log_k           -7.8212
-	-delta_H	0.54392	kJ/mol	# Calculated enthalpy of reaction	Sr(CH3COO)2
-#	Enthalpy of formation:	-363.74 kcal/mol
-        -analytic 1.2965e+001 4.7082e-003 -5.2538e+003 -5.2337e+000 7.4721e+005
-#       -Range:  0-300
-
-1.0000 Sr++ + 1.0000 CH3COOH  =  SrCH3COO+ +1.0000 H+
-        -llnl_gamma           4.0    
-        log_k           -3.6724
-	-delta_H	2.3012	kJ/mol	# Calculated enthalpy of reaction	SrCH3COO+
-#	Enthalpy of formation:	-247.22 kcal/mol
-        -analytic -1.4301e+001 1.2481e-003 -7.5690e+002 4.2760e+000 1.9800e+005
-#       -Range:  0-300
-
-1.0000 Sr++ + 1.0000 HCO3-  =  SrCO3 +1.0000 H+
-        -llnl_gamma           3.0    
-        log_k           -7.4635
-	-delta_H	33.2544	kJ/mol	# Calculated enthalpy of reaction	SrCO3
-#	Enthalpy of formation:	-288.62 kcal/mol
-        -analytic 2.2303e+002 5.2582e-002 -8.4861e+003 -8.7975e+001 -1.3248e+002
-#       -Range:  0-300
-
-1.0000 Sr++ + 1.0000 Cl-  =  SrCl+
-        -llnl_gamma           4.0    
-        log_k           -0.2485
-	-delta_H	7.58559	kJ/mol	# Calculated enthalpy of reaction	SrCl+
-#	Enthalpy of formation:	-169.79 kcal/mol
-        -analytic 9.4568e+001 3.9042e-002 -2.1458e+003 -4.0105e+001 -3.3511e+001
-#       -Range:  0-300
-
-1.0000 Sr++ + 1.0000 F-  =  SrF+
-        -llnl_gamma           4.0    
-        log_k           +0.1393
-	-delta_H	4.8116	kJ/mol	# Calculated enthalpy of reaction	SrF+
-#	Enthalpy of formation:	-210.67 kcal/mol
-        -analytic 9.0295e+001 3.7609e-002 -1.9012e+003 -3.8379e+001 -2.9693e+001
-#       -Range:  0-300
-
-1.0000 Sr++ + 1.0000 HPO4-- + 1.0000 H+  =  SrH2PO4+
-        -llnl_gamma           4.0    
-        log_k           +0.7300
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	SrH2PO4+
-#	Enthalpy of formation:	-0 kcal/mol
- 
-1.0000 Sr++ + 1.0000 HPO4--  =  SrHPO4
-        -llnl_gamma           3.0    
-        log_k           +2.0600
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	SrHPO4
-#	Enthalpy of formation:	-0 kcal/mol
- 
-1.0000 Sr++ + 1.0000 NO3-  =  SrNO3+
-        -llnl_gamma           4.0    
-        log_k           +0.8000
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	SrNO3+
-#	Enthalpy of formation:	-0 kcal/mol
- 
-1.0000 Sr++ + 1.0000 H2O  =  SrOH+ +1.0000 H+
-        -llnl_gamma           4.0    
-        log_k           -13.29
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	SrOH+
-#	Enthalpy of formation:	-0 kcal/mol
- 
-2.0000 HPO4-- + 1.0000 Sr++  =  SrP2O7-- +1.0000 H2O
-        -llnl_gamma           4.0    
-        log_k           +1.6537
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	SrP2O7-2
-#	Enthalpy of formation:	-0 kcal/mol
- 
-1.0000 Sr++ + 1.0000 SO4--  =  SrSO4
-        -llnl_gamma           3.0    
-        log_k           +2.3000
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	SrSO4
-#	Enthalpy of formation:	-0 kcal/mol
- 
-2.0000 CH3COOH + 1.0000 Tb+++  =  Tb(CH3COO)2+ +2.0000 H+
-        -llnl_gamma           4.0    
-        log_k           -4.9625
-	-delta_H	-27.9491	kJ/mol	# Calculated enthalpy of reaction	Tb(CH3COO)2+
-#	Enthalpy of formation:	-405.78 kcal/mol
-        -analytic -2.3910e+001 1.3433e-003 -8.0800e+002 6.3895e+000 4.8619e+005
-#       -Range:  0-300
-
-3.0000 CH3COOH + 1.0000 Tb+++  =  Tb(CH3COO)3 +3.0000 H+
-        -llnl_gamma           3.0    
-        log_k           -8.3489
-	-delta_H	-47.1537	kJ/mol	# Calculated enthalpy of reaction	Tb(CH3COO)3
-#	Enthalpy of formation:	-526.47 kcal/mol
-        -analytic -1.0762e+001 4.2361e-003 -1.5620e+003 -3.9317e-001 6.5745e+005
-#       -Range:  0-300
-
-2.0000 HCO3- + 1.0000 Tb+++  =  Tb(CO3)2- +2.0000 H+
-        -llnl_gamma           4.0    
-        log_k           -7.5576
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Tb(CO3)2-
-#	Enthalpy of formation:	-0 kcal/mol
- 
-2.0000 HPO4-- + 1.0000 Tb+++  =  Tb(HPO4)2-
-        -llnl_gamma           4.0    
-        log_k           +9.7000
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Tb(HPO4)2-
-#	Enthalpy of formation:	-0 kcal/mol
- 
-2.0000 HPO4-- + 1.0000 Tb+++  =  Tb(PO4)2--- +2.0000 H+
-        -llnl_gamma           4.0    
-        log_k           -3.6437
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Tb(PO4)2-3
-#	Enthalpy of formation:	-0 kcal/mol
- 
-2.0000 SO4-- + 1.0000 Tb+++  =  Tb(SO4)2-
-        -llnl_gamma           4.0    
-        log_k           +5.0000
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Tb(SO4)2-
-#	Enthalpy of formation:	-0 kcal/mol
- 
-1.0000 Tb+++ + 1.0000 CH3COOH  =  TbCH3COO++ +1.0000 H+
-        -llnl_gamma           4.5    
-        log_k           -2.1037
-	-delta_H	-14.2256	kJ/mol	# Calculated enthalpy of reaction	TbCH3COO+2
-#	Enthalpy of formation:	-286.4 kcal/mol
-        -analytic -1.6817e+001 6.4290e-004 -3.4442e+002 5.0994e+000 2.7304e+005
-#       -Range:  0-300
-
-1.0000 Tb+++ + 1.0000 HCO3-  =  TbCO3+ +1.0000 H+
-        -llnl_gamma           4.0    
-        log_k           -2.4057
-	-delta_H	89.5292	kJ/mol	# Calculated enthalpy of reaction	TbCO3+
-#	Enthalpy of formation:	-310.4 kcal/mol
-        -analytic 2.2347e+002 5.4185e-002 -6.4127e+003 -8.9112e+001 -1.0013e+002
-#       -Range:  0-300
-
-1.0000 Tb+++ + 1.0000 Cl-  =  TbCl++
-        -llnl_gamma           4.5    
-        log_k           +0.2353
-	-delta_H	13.9453	kJ/mol	# Calculated enthalpy of reaction	TbCl+2
-#	Enthalpy of formation:	-203.5 kcal/mol
-        -analytic 7.1095e+001 3.7367e-002 -1.4676e+003 -3.1140e+001 -2.2921e+001
-#       -Range:  0-300
-
-2.0000 Cl- + 1.0000 Tb+++  =  TbCl2+
-        -llnl_gamma           4.0    
-        log_k           -0.0425
-	-delta_H	18.2673	kJ/mol	# Calculated enthalpy of reaction	TbCl2+
-#	Enthalpy of formation:	-242.4 kcal/mol
-        -analytic 2.0699e+002 7.9609e-002 -5.0958e+003 -8.6337e+001 -7.9576e+001
-#       -Range:  0-300
-
-3.0000 Cl- + 1.0000 Tb+++  =  TbCl3
-        -llnl_gamma           3.0    
-        log_k           -0.4669
-	-delta_H	10.0374	kJ/mol	# Calculated enthalpy of reaction	TbCl3
-#	Enthalpy of formation:	-284.3 kcal/mol
-        -analytic 4.0764e+002 1.2809e-001 -1.0704e+004 -1.6583e+002 -1.6715e+002
-#       -Range:  0-300
-
-4.0000 Cl- + 1.0000 Tb+++  =  TbCl4-
-        -llnl_gamma           4.0    
-        log_k           -0.8913
-	-delta_H	-11.5813	kJ/mol	# Calculated enthalpy of reaction	TbCl4-
-#	Enthalpy of formation:	-329.4 kcal/mol
-        -analytic 4.6247e+002 1.2926e-001 -1.2117e+004 -1.8639e+002 -1.8921e+002
-#       -Range:  0-300
-
-1.0000 Tb+++ + 1.0000 F-  =  TbF++
-        -llnl_gamma           4.5    
-        log_k           +4.6619
-	-delta_H	22.8028	kJ/mol	# Calculated enthalpy of reaction	TbF+2
-#	Enthalpy of formation:	-241.6 kcal/mol
-        -analytic 9.2579e+001 4.1327e-002 -2.3647e+003 -3.7293e+001 -3.6927e+001
-#       -Range:  0-300
-
-2.0000 F- + 1.0000 Tb+++  =  TbF2+
-        -llnl_gamma           4.0    
-        log_k           +8.1510
-	-delta_H	12.1336	kJ/mol	# Calculated enthalpy of reaction	TbF2+
-#	Enthalpy of formation:	-324.3 kcal/mol
-        -analytic 2.3100e+002 8.4094e-002 -5.2548e+003 -9.3051e+001 -8.2065e+001
-#       -Range:  0-300
-
-3.0000 F- + 1.0000 Tb+++  =  TbF3
-        -llnl_gamma           3.0    
-        log_k           +10.6872
-	-delta_H	-11.9244	kJ/mol	# Calculated enthalpy of reaction	TbF3
-#	Enthalpy of formation:	-410.2 kcal/mol
-        -analytic 4.3730e+002 1.3479e-001 -1.0128e+004 -1.7489e+002 -1.5817e+002
-#       -Range:  0-300
-
-4.0000 F- + 1.0000 Tb+++  =  TbF4-
-        -llnl_gamma           4.0    
-        log_k           +12.7836
-	-delta_H	-56.0656	kJ/mol	# Calculated enthalpy of reaction	TbF4-
-#	Enthalpy of formation:	-500.9 kcal/mol
-        -analytic 4.8546e+002 1.3511e-001 -1.0189e+004 -1.9347e+002 -1.5913e+002
-#       -Range:  0-300
-
-1.0000 Tb+++ + 1.0000 HPO4-- + 1.0000 H+  =  TbH2PO4++
-        -llnl_gamma           4.5    
-        log_k           +9.3751
-	-delta_H	-17.51	kJ/mol	# Calculated enthalpy of reaction	TbH2PO4+2
-#	Enthalpy of formation:	-479.9 kcal/mol
-        -analytic 1.0042e+002 6.2886e-002 6.0975e+002 -4.5178e+001 9.4847e+000
-#       -Range:  0-300
-
-1.0000 Tb+++ + 1.0000 HCO3-  =  TbHCO3++
-        -llnl_gamma           4.5    
-        log_k           +1.6991
-	-delta_H	-14.6524	kJ/mol	# Calculated enthalpy of reaction	TbHCO3+2
-#	Enthalpy of formation:	-335.3 kcal/mol
-        -analytic 1.7376e+001 2.8365e-002 1.6982e+003 -1.2044e+001 2.6494e+001
-#       -Range:  0-300
-
-1.0000 Tb+++ + 1.0000 HPO4--  =  TbHPO4+
-        -llnl_gamma           4.0    
-        log_k           +5.8000
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	TbHPO4+
-#	Enthalpy of formation:	-0 kcal/mol
- 
-1.0000 Tb+++ + 1.0000 NO3-  =  TbNO3++
-        -llnl_gamma           4.5    
-        log_k           +0.5080
-	-delta_H	-31.2587	kJ/mol	# Calculated enthalpy of reaction	TbNO3+2
-#	Enthalpy of formation:	-223.8 kcal/mol
-        -analytic 8.7852e+000 2.4868e-002 2.5553e+003 -9.7944e+000 3.9871e+001
-#       -Range:  0-300
-
-1.0000 Tb+++ + 1.0000 H2O  =  TbO+ +2.0000 H+
-        -llnl_gamma           4.0    
-        log_k           -16.1904
-	-delta_H	109.692	kJ/mol	# Calculated enthalpy of reaction	TbO+
-#	Enthalpy of formation:	-209 kcal/mol
-        -analytic 1.7975e+002 2.9563e-002 -1.3407e+004 -6.4573e+001 -2.0926e+002
-#       -Range:  0-300
-
-2.0000 H2O + 1.0000 Tb+++  =  TbO2- +4.0000 H+
-        -llnl_gamma           4.0    
-        log_k           -34.2134
-	-delta_H	278.797	kJ/mol	# Calculated enthalpy of reaction	TbO2-
-#	Enthalpy of formation:	-236.9 kcal/mol
-        -analytic 1.6924e+002 1.1804e-002 -1.9821e+004 -5.6781e+001 -3.0933e+002
-#       -Range:  0-300
-
-2.0000 H2O + 1.0000 Tb+++  =  TbO2H +3.0000 H+
-        -llnl_gamma           3.0    
-        log_k           -25.0508
-	-delta_H	219.802	kJ/mol	# Calculated enthalpy of reaction	TbO2H
-#	Enthalpy of formation:	-251 kcal/mol
-        -analytic 3.2761e+002 4.5225e-002 -2.2652e+004 -1.1727e+002 -3.5356e+002
-#       -Range:  0-300
-
-1.0000 Tb+++ + 1.0000 H2O  =  TbOH++ +1.0000 H+
-        -llnl_gamma           4.5    
-        log_k           -7.8342
-	-delta_H	77.4751	kJ/mol	# Calculated enthalpy of reaction	TbOH+2
-#	Enthalpy of formation:	-216.7 kcal/mol
-        -analytic 5.9574e+001 1.1625e-002 -5.8143e+003 -2.0759e+001 -9.0744e+001
-#       -Range:  0-300
-
-1.0000 Tb+++ + 1.0000 HPO4--  =  TbPO4 +1.0000 H+
-        -llnl_gamma           3.0    
-        log_k           +0.0782
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	TbPO4
-#	Enthalpy of formation:	-0 kcal/mol
- 
-1.0000 Tb+++ + 1.0000 SO4--  =  TbSO4+
-        -llnl_gamma           4.0    
-        log_k           +3.6430
-	-delta_H	19.6648	kJ/mol	# Calculated enthalpy of reaction	TbSO4+
-#	Enthalpy of formation:	-379.6 kcal/mol
-        -analytic 2.9633e+002 8.5155e-002 -8.6346e+003 -1.1682e+002 -1.3482e+002
-#       -Range:  0-300
-
-2.0000 H2O + 1.0000 TcO++  =  TcO(OH)2 +2.0000 H+
-        -llnl_gamma           3.0    
-        log_k           -3.3221
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	TcO(OH)2
-#	Enthalpy of formation:	-0 kcal/mol
- 
-1.0000 TcO++ + 1.0000 H2O  =  TcOOH+ +1.0000 H+
-        -llnl_gamma           4.0    
-        log_k           -1.1355
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	TcOOH+
-#	Enthalpy of formation:	-0 kcal/mol
- 
-2.0000 HPO4-- + 2.0000 H+ + 1.0000 Th++++  =  Th(H2PO4)2++
-        -llnl_gamma           4.5    
-        log_k           +23.2070
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Th(H2PO4)2+2
-#	Enthalpy of formation:	-0 kcal/mol
- 
-2.0000 HPO4-- + 1.0000 Th++++  =  Th(HPO4)2
-        -llnl_gamma           3.0    
-        log_k           +22.6939
-	-delta_H	-13.644	kJ/mol	# Calculated enthalpy of reaction	Th(HPO4)2
-#	Enthalpy of formation:	-804.691 kcal/mol
-        -analytic 6.5208e+002 2.3099e-001 -1.2990e+004 -2.6457e+002 -2.2082e+002
-#       -Range:  0-200
-
-3.0000 HPO4-- + 1.0000 Th++++  =  Th(HPO4)3--
-        -llnl_gamma           4.0    
-        log_k           +31.1894
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Th(HPO4)3-2
-#	Enthalpy of formation:	-0 kcal/mol
- 
-2.0000 H2O + 1.0000 Th++++  =  Th(OH)2++ +2.0000 H+
-        -llnl_gamma           4.5    
-        log_k           -7.1068
-	-delta_H	58.668	kJ/mol	# Calculated enthalpy of reaction	Th(OH)2+2
-#	Enthalpy of formation:	-306.412 kcal/mol
-        -analytic -1.1274e+001 3.4195e-003 -3.7553e+002 3.1299e+000 -2.9696e+005
-#       -Range:  0-300
-
-3.0000 H2O + 1.0000 Th++++  =  Th(OH)3+ +3.0000 H+
-        -llnl_gamma           4.0    
-        log_k           -11.8623
-	-delta_H	86.1318	kJ/mol	# Calculated enthalpy of reaction	Th(OH)3+
-#	Enthalpy of formation:	-368.165 kcal/mol
-4.0000 H2O + 1.0000 Th++++  =  Th(OH)4 +4.0000 H+
-        -llnl_gamma           3.0    
-        log_k           -16.0315
-	-delta_H	104.01	kJ/mol	# Calculated enthalpy of reaction	Th(OH)4
-#	Enthalpy of formation:	-432.209 kcal/mol
-        -analytic 2.9534e+001 1.5550e-002 -5.6680e+003 -1.2598e+001 -9.6262e+001
-#       -Range:  0-200
-
-2.0000 SO4-- + 1.0000 Th++++  =  Th(SO4)2
-        -llnl_gamma           3.0    
-        log_k           +9.6170
-	-delta_H	32.2377	kJ/mol	# Calculated enthalpy of reaction	Th(SO4)2
-#	Enthalpy of formation:	-610.895 kcal/mol
-        -analytic 4.6425e+002 1.6769e-001 -1.1195e+004 -1.8875e+002 -1.9027e+002
-#       -Range:  0-200
-
-3.0000 SO4-- + 1.0000 Th++++  =  Th(SO4)3--
-        -llnl_gamma           4.0    
-        log_k           +10.4014
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Th(SO4)3-2
-#	Enthalpy of formation:	-0 kcal/mol
- 
-4.0000 SO4-- + 1.0000 Th++++  =  Th(SO4)4----
-        -llnl_gamma           4.0    
-        log_k           +8.4003
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Th(SO4)4-4
-#	Enthalpy of formation:	-0 kcal/mol
- 
-2.0000 Th++++ + 2.0000 H2O  =  Th2(OH)2+6 +2.0000 H+
-        -llnl_gamma           6.0    
-        log_k           -6.4618
-	-delta_H	63.7181	kJ/mol	# Calculated enthalpy of reaction	Th2(OH)2+6
-#	Enthalpy of formation:	-489.005 kcal/mol
-        -analytic 6.8838e+001 -4.1348e-003 -6.4415e+003 -2.1200e+001 -1.0053e+002
-#       -Range:  0-300
-
-8.0000 H2O + 4.0000 Th++++  =  Th4(OH)8+8 +8.0000 H+
-        -llnl_gamma           6.0    
-        log_k           -21.7568
-	-delta_H	245.245	kJ/mol	# Calculated enthalpy of reaction	Th4(OH)8+8
-#	Enthalpy of formation:	-1223.12 kcal/mol
-        -analytic 2.7826e+002 -2.3504e-003 -2.4410e+004 -8.7873e+001 -3.8097e+002
-#       -Range:  0-300
-
-15.0000 H2O + 6.0000 Th++++  =  Th6(OH)15+9 +15.0000 H+
-        -llnl_gamma           6.0    
-        log_k           -37.7027
-	-delta_H	458.248	kJ/mol	# Calculated enthalpy of reaction	Th6(OH)15+9
-#	Enthalpy of formation:	-2018.03 kcal/mol
-        -analytic 5.2516e+002 3.3015e-003 -4.5237e+004 -1.6654e+002 -7.0603e+002
-#       -Range:  0-300
-
-1.0000 Th++++ + 1.0000 Cl-  =  ThCl+++
-        -llnl_gamma           5.0    
-        log_k           +0.9536
-	-delta_H	0.06276	kJ/mol	# Calculated enthalpy of reaction	ThCl+3
-#	Enthalpy of formation:	-223.718 kcal/mol
-        -analytic 9.7430e+001 3.9398e-002 -1.8653e+003 -4.1202e+001 -2.9135e+001
-#       -Range:  0-300
-
-2.0000 Cl- + 1.0000 Th++++  =  ThCl2++
-        -llnl_gamma           4.5    
-        log_k           +0.6758
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	ThCl2+2
-#	Enthalpy of formation:	-0 kcal/mol
- 
-3.0000 Cl- + 1.0000 Th++++  =  ThCl3+
-        -llnl_gamma           4.0    
-        log_k           +1.4975
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	ThCl3+
-#	Enthalpy of formation:	-0 kcal/mol
- 
-4.0000 Cl- + 1.0000 Th++++  =  ThCl4
-        -llnl_gamma           3.0    
-        log_k           +1.0731
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	ThCl4
-#	Enthalpy of formation:	-0 kcal/mol
- 
-1.0000 Th++++ + 1.0000 F-  =  ThF+++
-        -llnl_gamma           5.0    
-        log_k           +7.8725
-	-delta_H	-4.87436	kJ/mol	# Calculated enthalpy of reaction	ThF+3
-#	Enthalpy of formation:	-265.115 kcal/mol
-        -analytic 1.1679e+002 3.9201e-002 -2.2118e+003 -4.5736e+001 -3.4548e+001
-#       -Range:  0-300
-
-2.0000 F- + 1.0000 Th++++  =  ThF2++
-        -llnl_gamma           4.5    
-        log_k           +14.0884
-	-delta_H	-7.77806	kJ/mol	# Calculated enthalpy of reaction	ThF2+2
-#	Enthalpy of formation:	-345.959 kcal/mol
-        -analytic 2.3200e+002 7.9567e-002 -4.4418e+003 -9.1617e+001 -6.9379e+001
-#       -Range:  0-300
-
-3.0000 F- + 1.0000 Th++++  =  ThF3+
-        -llnl_gamma           4.0    
-        log_k           +18.7357
-	-delta_H	-11.7068	kJ/mol	# Calculated enthalpy of reaction	ThF3+
-#	Enthalpy of formation:	-427.048 kcal/mol
-        -analytic 3.4511e+002 1.2149e-001 -6.5065e+003 -1.3770e+002 -1.0163e+002
-#       -Range:  0-300
-
-4.0000 F- + 1.0000 Th++++  =  ThF4
-        -llnl_gamma           3.0    
-        log_k           +22.1515
-	-delta_H	-14.8448	kJ/mol	# Calculated enthalpy of reaction	ThF4
-#	Enthalpy of formation:	-507.948 kcal/mol
-        -analytic 6.1206e+002 2.1878e-001 -1.1938e+004 -2.4857e+002 -2.0294e+002
-#       -Range:  0-200
-
-1.0000 Th++++ + 1.0000 HPO4-- + 1.0000 H+  =  ThH2PO4+++
-        -llnl_gamma           5.0    
-        log_k           +11.7061
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	ThH2PO4+3
-#	Enthalpy of formation:	-0 kcal/mol
- 
-2.0000 H+ + 1.0000 Th++++ + 1.0000 HPO4--  =  ThH3PO4++++
-        -llnl_gamma           5.5    
-        log_k           +11.1197
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	ThH3PO4+4
-#	Enthalpy of formation:	-0 kcal/mol
- 
-1.0000 Th++++ + 1.0000 HPO4--  =  ThHPO4++
-        -llnl_gamma           4.5    
-        log_k           +10.6799
-	-delta_H	0.1046	kJ/mol	# Calculated enthalpy of reaction	ThHPO4+2
-#	Enthalpy of formation:	-492.59 kcal/mol
-1.0000 Th++++ + 1.0000 H2O  =  ThOH+++ +1.0000 H+
-        -llnl_gamma           5.0    
-        log_k           -3.8871
-	-delta_H	25.0275	kJ/mol	# Calculated enthalpy of reaction	ThOH+3
-#	Enthalpy of formation:	-1029.83 kJ/mol
-        -analytic 1.0495e+001 5.1532e-003 -8.6396e+002 -4.8420e+000 -9.2609e+004
-#       -Range:  0-300
-
-1.0000 Th++++ + 1.0000 SO4--  =  ThSO4++
-        -llnl_gamma           4.5    
-        log_k           +5.3143
-	-delta_H	16.3511	kJ/mol	# Calculated enthalpy of reaction	ThSO4+2
-#	Enthalpy of formation:	-397.292 kcal/mol
-        -analytic 1.9443e+002 7.5245e-002 -4.5010e+003 -7.9379e+001 -7.0291e+001
-#       -Range:  0-300
-
-2.0000 CH3COOH + 1.0000 Tl+  =  Tl(CH3COO)2- +2.0000 H+
-        -llnl_gamma           4.0    
-        log_k           -10.0129
-	-delta_H	1.2552	kJ/mol	# Calculated enthalpy of reaction	Tl(CH3COO)2-
-#	Enthalpy of formation:	-230.62 kcal/mol
-        -analytic -1.8123e+002 -4.0616e-002 5.0741e+003 6.7216e+001 7.9229e+001
-#       -Range:  0-300
-
-1.0000 Tl+ + 1.0000 CH3COOH  =  TlCH3COO +1.0000 H+
-        -llnl_gamma           3.0    
-        log_k           -4.8672
-	-delta_H	6.15048	kJ/mol	# Calculated enthalpy of reaction	TlCH3COO
-#	Enthalpy of formation:	-113.35 kcal/mol
-        -analytic 9.2977e+000 -3.4368e-003 -2.1748e+003 -3.1454e+000 1.7273e+005
-#       -Range:  0-300
-
-2.0000 CH3COOH + 1.0000 Tm+++  =  Tm(CH3COO)2+ +2.0000 H+
-        -llnl_gamma           4.0    
-        log_k           -4.9844
-	-delta_H	-32.5934	kJ/mol	# Calculated enthalpy of reaction	Tm(CH3COO)2+
-#	Enthalpy of formation:	-408.49 kcal/mol
-        -analytic -2.8983e+001 2.0256e-003 -1.1525e+003 8.2163e+000 6.1820e+005
-#       -Range:  0-300
-
-3.0000 CH3COOH + 1.0000 Tm+++  =  Tm(CH3COO)3 +3.0000 H+
-        -llnl_gamma           3.0    
-        log_k           -8.3783
-	-delta_H	-54.8104	kJ/mol	# Calculated enthalpy of reaction	Tm(CH3COO)3
-#	Enthalpy of formation:	-529.9 kcal/mol
-        -analytic -2.8900e+001 4.9633e-003 -1.6574e+003 6.0186e+000 8.6624e+005
-#       -Range:  0-300
-
-2.0000 HCO3- + 1.0000 Tm+++  =  Tm(CO3)2- +2.0000 H+
-        -llnl_gamma           4.0    
-        log_k           -7.1576
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Tm(CO3)2-
-#	Enthalpy of formation:	-0 kcal/mol
- 
-2.0000 HPO4-- + 1.0000 Tm+++  =  Tm(HPO4)2-
-        -llnl_gamma           4.0    
-        log_k           +10.1000
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Tm(HPO4)2-
-#	Enthalpy of formation:	-0 kcal/mol
- 
-2.0000 HPO4-- + 1.0000 Tm+++  =  Tm(PO4)2--- +2.0000 H+
-        -llnl_gamma           4.0    
-        log_k           -3.0437
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Tm(PO4)2-3
-#	Enthalpy of formation:	-0 kcal/mol
- 
-2.0000 SO4-- + 1.0000 Tm+++  =  Tm(SO4)2-
-        -llnl_gamma           4.0    
-        log_k           +5.1000
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Tm(SO4)2-
-#	Enthalpy of formation:	-0 kcal/mol
- 
-1.0000 Tm+++ + 1.0000 CH3COOH  =  TmCH3COO++ +1.0000 H+
-        -llnl_gamma           4.5    
-        log_k           -2.1184
-	-delta_H	-16.3176	kJ/mol	# Calculated enthalpy of reaction	TmCH3COO+2
-#	Enthalpy of formation:	-288.5 kcal/mol
-        -analytic -1.6068e+001 1.2043e-003 -6.2777e+002 4.8318e+000 3.3363e+005
-#       -Range:  0-300
-
-1.0000 Tm+++ + 1.0000 HCO3-  =  TmCO3+ +1.0000 H+
-        -llnl_gamma           4.0    
-        log_k           -2.1125
-	-delta_H	86.6004	kJ/mol	# Calculated enthalpy of reaction	TmCO3+
-#	Enthalpy of formation:	-312.7 kcal/mol
-        -analytic 2.3889e+002 5.4733e-002 -6.9382e+003 -9.4581e+001 -1.0833e+002
-#       -Range:  0-300
-
-1.0000 Tm+++ + 1.0000 Cl-  =  TmCl++
-        -llnl_gamma           4.5    
-        log_k           +0.2353
-	-delta_H	13.1085	kJ/mol	# Calculated enthalpy of reaction	TmCl+2
-#	Enthalpy of formation:	-205.3 kcal/mol
-        -analytic 7.4795e+001 3.7655e-002 -1.5701e+003 -3.2531e+001 -2.4523e+001
-#       -Range:  0-300
-
-2.0000 Cl- + 1.0000 Tm+++  =  TmCl2+
-        -llnl_gamma           4.0    
-        log_k           -0.0425
-	-delta_H	15.7569	kJ/mol	# Calculated enthalpy of reaction	TmCl2+
-#	Enthalpy of formation:	-244.6 kcal/mol
-        -analytic 2.0352e+002 7.9173e-002 -4.8574e+003 -8.5202e+001 -7.5855e+001
-#       -Range:  0-300
-
-3.0000 Cl- + 1.0000 Tm+++  =  TmCl3
-        -llnl_gamma           3.0    
-        log_k           -0.4669
-	-delta_H	5.43502	kJ/mol	# Calculated enthalpy of reaction	TmCl3
-#	Enthalpy of formation:	-287 kcal/mol
-        -analytic 3.9793e+002 1.2777e-001 -1.0070e+004 -1.6272e+002 -1.5725e+002
-#       -Range:  0-300
-
-4.0000 Cl- + 1.0000 Tm+++  =  TmCl4-
-        -llnl_gamma           4.0    
-        log_k           -0.8913
-	-delta_H	-20.3677	kJ/mol	# Calculated enthalpy of reaction	TmCl4-
-#	Enthalpy of formation:	-333.1 kcal/mol
-        -analytic 4.3574e+002 1.2655e-001 -1.0713e+004 -1.7716e+002 -1.6730e+002
-#       -Range:  0-300
-
-1.0000 Tm+++ + 1.0000 F-  =  TmF++
-        -llnl_gamma           4.5    
-        log_k           +4.8085
-	-delta_H	23.6396	kJ/mol	# Calculated enthalpy of reaction	TmF+2
-#	Enthalpy of formation:	-243 kcal/mol
-        -analytic 9.7686e+001 4.1890e-002 -2.5909e+003 -3.9059e+001 -4.0457e+001
-#       -Range:  0-300
-
-2.0000 F- + 1.0000 Tm+++  =  TmF2+
-        -llnl_gamma           4.0    
-        log_k           +8.3709
-	-delta_H	12.552	kJ/mol	# Calculated enthalpy of reaction	TmF2+
-#	Enthalpy of formation:	-325.8 kcal/mol
-        -analytic 2.2986e+002 8.4119e-002 -5.2144e+003 -9.2558e+001 -8.1433e+001
-#       -Range:  0-300
-
-3.0000 F- + 1.0000 Tm+++  =  TmF3
-        -llnl_gamma           3.0    
-        log_k           +10.9804
-	-delta_H	-12.7612	kJ/mol	# Calculated enthalpy of reaction	TmF3
-#	Enthalpy of formation:	-412 kcal/mol
-        -analytic 4.2855e+002 1.3445e-001 -9.7045e+003 -1.7177e+002 -1.5156e+002
-#       -Range:  0-300
-
-4.0000 F- + 1.0000 Tm+++  =  TmF4-
-        -llnl_gamma           4.0    
-        log_k           +13.1501
-	-delta_H	-60.668	kJ/mol	# Calculated enthalpy of reaction	TmF4-
-#	Enthalpy of formation:	-503.6 kcal/mol
-        -analytic 4.6559e+002 1.3386e-001 -9.1790e+003 -1.8650e+002 -1.4337e+002
-#       -Range:  0-300
-
-1.0000 Tm+++ + 1.0000 HPO4-- + 1.0000 H+  =  TmH2PO4++
-        -llnl_gamma           4.5    
-        log_k           +9.4484
-	-delta_H	-20.4388	kJ/mol	# Calculated enthalpy of reaction	TmH2PO4+2
-#	Enthalpy of formation:	-482.2 kcal/mol
-        -analytic 1.0360e+002 6.3085e-002 6.0731e+002 -4.6456e+001 9.4456e+000
-#       -Range:  0-300
-
-1.0000 Tm+++ + 1.0000 HCO3-  =  TmHCO3++
-        -llnl_gamma           4.5    
-        log_k           +1.7724
-	-delta_H	5.01243	kJ/mol	# Calculated enthalpy of reaction	TmHCO3+2
-#	Enthalpy of formation:	-332.2 kcal/mol
-        -analytic 3.3102e+001 3.1010e-002 2.9880e+002 -1.6791e+001 4.6524e+000
-#       -Range:  0-300
-
-1.0000 Tm+++ + 1.0000 HPO4--  =  TmHPO4+
-        -llnl_gamma           4.0    
-        log_k           +5.9000
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	TmHPO4+
-#	Enthalpy of formation:	-0 kcal/mol
- 
-1.0000 Tm+++ + 1.0000 NO3-  =  TmNO3++
-        -llnl_gamma           4.5    
-        log_k           +0.2148
-	-delta_H	-33.7691	kJ/mol	# Calculated enthalpy of reaction	TmNO3+2
-#	Enthalpy of formation:	-226 kcal/mol
-        -analytic 1.1085e+001 2.4898e-002 2.5664e+003 -1.0861e+001 4.0043e+001
-#       -Range:  0-300
-
-1.0000 Tm+++ + 1.0000 H2O  =  TmO+ +2.0000 H+
-        -llnl_gamma           4.0    
-        log_k           -15.8972
-	-delta_H	105.508	kJ/mol	# Calculated enthalpy of reaction	TmO+
-#	Enthalpy of formation:	-211.6 kcal/mol
-        -analytic 1.7572e+002 2.8756e-002 -1.3096e+004 -6.3150e+001 -2.0441e+002
-#       -Range:  0-300
-
-2.0000 H2O + 1.0000 Tm+++  =  TmO2- +4.0000 H+
-        -llnl_gamma           4.0    
-        log_k           -32.6741
-	-delta_H	266.663	kJ/mol	# Calculated enthalpy of reaction	TmO2-
-#	Enthalpy of formation:	-241.4 kcal/mol
-        -analytic 3.3118e+001 -5.2802e-003 -1.1318e+004 -8.4764e+000 -4.6998e+005
-#       -Range:  0-300
-
-2.0000 H2O + 1.0000 Tm+++  =  TmO2H +3.0000 H+
-        -llnl_gamma           3.0    
-        log_k           -24.1712
-	-delta_H	211.853	kJ/mol	# Calculated enthalpy of reaction	TmO2H
-#	Enthalpy of formation:	-254.5 kcal/mol
-        -analytic 3.1648e+002 4.4527e-002 -2.1821e+004 -1.1345e+002 -3.4059e+002
-#       -Range:  0-300
-
-1.0000 Tm+++ + 1.0000 H2O  =  TmOH++ +1.0000 H+
-        -llnl_gamma           4.5    
-        log_k           -7.6876
-	-delta_H	74.5463	kJ/mol	# Calculated enthalpy of reaction	TmOH+2
-#	Enthalpy of formation:	-219 kcal/mol
-        -analytic 5.7572e+001 1.1162e-002 -5.6381e+003 -2.0074e+001 -8.7994e+001
-#       -Range:  0-300
-
-1.0000 Tm+++ + 1.0000 HPO4--  =  TmPO4 +1.0000 H+
-        -llnl_gamma           3.0    
-        log_k           +0.4782
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	TmPO4
-#	Enthalpy of formation:	-0 kcal/mol
- 
-1.0000 Tm+++ + 1.0000 SO4--  =  TmSO4+
-        -llnl_gamma           4.0    
-        log_k           +3.5697
-	-delta_H	19.9995	kJ/mol	# Calculated enthalpy of reaction	TmSO4+
-#	Enthalpy of formation:	-381.12 kcal/mol
-        -analytic 3.0441e+002 8.6070e-002 -8.9592e+003 -1.1979e+002 -1.3989e+002
-#       -Range:  0-300
-
-4.0000 HCO3- + 1.0000 U++++  =  U(CO3)4---- +4.0000 H+
-        -llnl_gamma           4.0    
-        log_k           -6.2534
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	U(CO3)4-4
-#	Enthalpy of formation:	-0 kcal/mol
- 
-5.0000 HCO3- + 1.0000 U++++  =  U(CO3)5-6 +5.0000 H+
-        -llnl_gamma           4.0    
-        log_k           -17.7169
-	-delta_H	53.5172	kJ/mol	# Calculated enthalpy of reaction	U(CO3)5-6
-#	Enthalpy of formation:	-3987.35 kJ/mol
-        -analytic 6.3020e+002 1.9391e-001 -1.9238e+004 -2.5912e+002 -3.0038e+002
-#       -Range:  0-300
-
-2.0000 NO3- + 1.0000 U++++  =  U(NO3)2++
-        -llnl_gamma           4.5    
-        log_k           +2.2610
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	U(NO3)2+2
-#	Enthalpy of formation:	-0 kcal/mol
- 
-4.0000 H2O + 1.0000 U++++  =  U(OH)4 +4.0000 H+
-        -llnl_gamma           3.0    
-        log_k           -4.57
-	-delta_H	78.7553	kJ/mol	# Calculated enthalpy of reaction	U(OH)4
-#	Enthalpy of formation:	-1655.8 kJ/mol
-        -analytic 2.6685e+002 9.8204e-002 -9.4428e+003 -1.0871e+002 -1.6045e+002
-#       -Range:  0-200
-
-2.0000 Thiocyanate- + 1.0000 U++++  =  U(Thiocyanate)2++
-        -llnl_gamma           4.5    
-        log_k           +4.2600
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	U(Thiocyanate)2+2
-#	Enthalpy of formation:	-456.4 kJ/mol
-        -analytic 6.2193e+000 2.7673e-002 2.4326e+003 -7.4158e+000 3.7957e+001
-#       -Range:  0-300
-
-2.0000 SO4-- + 1.0000 U++++  =  U(SO4)2
-        -llnl_gamma           3.0    
-        log_k           +10.3507
-	-delta_H	33.2232	kJ/mol	# Calculated enthalpy of reaction	U(SO4)2
-#	Enthalpy of formation:	-2377.18 kJ/mol
-        -analytic 4.9476e+002 1.7832e-001 -1.1901e+004 -2.0111e+002 -2.0227e+002
-#       -Range:  0-200
-
-1.0000 U++++ + 1.0000 Br-  =  UBr+++
-        -llnl_gamma           5.0    
-        log_k           +1.4240
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	UBr+3
-#	Enthalpy of formation:	-0 kcal/mol
- 
-1.0000 U++++ + 1.0000 Cl-  =  UCl+++
-        -llnl_gamma           5.0    
-        log_k           +1.7073
-	-delta_H	-18.9993	kJ/mol	# Calculated enthalpy of reaction	UCl+3
-#	Enthalpy of formation:	-777.279 kJ/mol
-        -analytic 9.4418e+001 4.1718e-002 -7.0675e+002 -4.1532e+001 -1.1056e+001
-#       -Range:  0-300
-
-1.0000 U++++ + 1.0000 F-  =  UF+++
-        -llnl_gamma           5.0    
-        log_k           +9.2403
-	-delta_H	-5.6024	kJ/mol	# Calculated enthalpy of reaction	UF+3
-#	Enthalpy of formation:	-932.15 kJ/mol
-        -analytic 1.1828e+002 3.8097e-002 -2.2531e+003 -4.5594e+001 -3.5193e+001
-#       -Range:  0-300
-
-2.0000 F- + 1.0000 U++++  =  UF2++
-        -llnl_gamma           4.5    
-        log_k           +16.1505
-	-delta_H	-3.5048	kJ/mol	# Calculated enthalpy of reaction	UF2+2
-#	Enthalpy of formation:	-1265.4 kJ/mol
-        -analytic 2.3537e+002 7.7064e-002 -4.8455e+003 -9.1296e+001 -7.5679e+001
-#       -Range:  0-300
-
-3.0000 F- + 1.0000 U++++  =  UF3+
-        -llnl_gamma           4.0    
-        log_k           +21.4806
-	-delta_H	0.4938	kJ/mol	# Calculated enthalpy of reaction	UF3+
-#	Enthalpy of formation:	-1596.75 kJ/mol
-        -analytic 3.5097e+002 1.1714e-001 -7.4569e+003 -1.3714e+002 -1.1646e+002
-#       -Range:  0-300
-
-4.0000 F- + 1.0000 U++++  =  UF4
-        -llnl_gamma           3.0    
-        log_k           +25.4408
-	-delta_H	-4.2146	kJ/mol	# Calculated enthalpy of reaction	UF4
-#	Enthalpy of formation:	-1936.81 kJ/mol
-        -analytic 7.8549e+002 2.7922e-001 -1.6213e+004 -3.1881e+002 -2.7559e+002
-#       -Range:  0-200
-
-5.0000 F- + 1.0000 U++++  =  UF5-
-        -llnl_gamma           4.0    
-        log_k           +26.8110
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	UF5-
-#	Enthalpy of formation:	-0 kcal/mol
- 
-6.0000 F- + 1.0000 U++++  =  UF6--
-        -llnl_gamma           4.0    
-        log_k           +28.8412
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	UF6-2
-#	Enthalpy of formation:	-0 kcal/mol
- 
-1.0000 U++++ + 1.0000 I-  =  UI+++
-        -llnl_gamma           5.0    
-        log_k           +1.2151
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	UI+3
-#	Enthalpy of formation:	-0 kcal/mol
- 
-1.0000 U++++ + 1.0000 NO3-  =  UNO3+++
-        -llnl_gamma           5.0    
-        log_k           +1.4506
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	UNO3+3
-#	Enthalpy of formation:	-0 kcal/mol
- 
-2.0000 HCO3- + 1.0000 UO2++  =  UO2(CO3)2-- +2.0000 H+
-        -llnl_gamma           4.0    
-        log_k           -3.7467
-	-delta_H	47.9065	kJ/mol	# Calculated enthalpy of reaction	UO2(CO3)2-2
-#	Enthalpy of formation:	-2350.96 kJ/mol
-        -analytic 2.6569e+002 8.1552e-002 -9.0918e+003 -1.0638e+002 -1.4195e+002
-#       -Range:  0-300
-
-3.0000 HCO3- + 1.0000 UO2+  =  UO2(CO3)3-5 +3.0000 H+
-        -llnl_gamma           4.0    
-        log_k           -23.6241
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	UO2(CO3)3-5
-#	Enthalpy of formation:	-0 kcal/mol
- 
-3.0000 HCO3- + 1.0000 UO2++  =  UO2(CO3)3---- +3.0000 H+
-        -llnl_gamma           4.0    
-        log_k           -9.4302
-	-delta_H	4.9107	kJ/mol	# Calculated enthalpy of reaction	UO2(CO3)3-4
-#	Enthalpy of formation:	-3083.89 kJ/mol
-        -analytic 3.7918e+002 1.1789e-001 -1.0233e+004 -1.5738e+002 -1.5978e+002
-#       -Range:  0-300
-
-3.0000 H+ + 2.0000 HPO4-- + 1.0000 UO2++  =  UO2(H2PO4)(H3PO4)+
-        -llnl_gamma           4.0    
-        log_k           +22.7537
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	UO2(H2PO4)(H3PO4)+
-#	Enthalpy of formation:	-0 kcal/mol
- 
-2.0000 HPO4-- + 2.0000 H+ + 1.0000 UO2++  =  UO2(H2PO4)2
-        -llnl_gamma           3.0    
-        log_k           +21.7437
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	UO2(H2PO4)2
-#	Enthalpy of formation:	-0 kcal/mol
- 
-2.0000 IO3- + 1.0000 UO2++  =  UO2(IO3)2
-        -llnl_gamma           3.0    
-        log_k           +2.9969
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	UO2(IO3)2
-#	Enthalpy of formation:	-0 kcal/mol
- 
-2.0000 N3- + 1.0000 UO2++  =  UO2(N3)2
-        -llnl_gamma           3.0    
-        log_k           +4.3301
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	UO2(N3)2
-#	Enthalpy of formation:	-0 kcal/mol
- 
-3.0000 N3- + 1.0000 UO2++  =  UO2(N3)3-
-        -llnl_gamma           4.0    
-        log_k           +5.7401
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	UO2(N3)3-
-#	Enthalpy of formation:	-0 kcal/mol
- 
-4.0000 N3- + 1.0000 UO2++  =  UO2(N3)4--
-        -llnl_gamma           4.0    
-        log_k           +4.9200
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	UO2(N3)4-2
-#	Enthalpy of formation:	-0 kcal/mol
- 
-2.0000 H2O + 1.0000 UO2++  =  UO2(OH)2 +2.0000 H+
-        -llnl_gamma           3.0    
-        log_k           -10.3146
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	UO2(OH)2
-#	Enthalpy of formation:	-0 kcal/mol
- 
-3.0000 H2O + 1.0000 UO2++  =  UO2(OH)3- +3.0000 H+
-        -llnl_gamma           4.0    
-        log_k           -19.2218
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	UO2(OH)3-
-#	Enthalpy of formation:	-0 kcal/mol
- 
-4.0000 H2O + 1.0000 UO2++  =  UO2(OH)4-- +4.0000 H+
-        -llnl_gamma           4.0    
-        log_k           -33.0291
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	UO2(OH)4-2
-#	Enthalpy of formation:	-0 kcal/mol
- 
-2.0000 Thiocyanate- + 1.0000 UO2++  =  UO2(Thiocyanate)2
-        -llnl_gamma           3.0    
-        log_k           +1.2401
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	UO2(Thiocyanate)2
-#	Enthalpy of formation:	-857.3 kJ/mol
-        -analytic 9.4216e+001 3.2840e-002 -2.4849e+003 -3.8162e+001 -4.2231e+001
-#       -Range:  0-200
-
-3.0000 Thiocyanate- + 1.0000 UO2++  =  UO2(Thiocyanate)3-
-        -llnl_gamma           4.0    
-        log_k           +2.1001
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	UO2(Thiocyanate)3-
-#	Enthalpy of formation:	-783.8 kJ/mol
-        -analytic 1.6622e+001 2.2714e-002 4.9707e+002 -9.2785e+000 7.7512e+000
-#       -Range:  0-300
-
-2.0000 SO3-- + 1.0000 UO2++  =  UO2(SO3)2--
-        -llnl_gamma           4.0    
-        log_k           +7.9101
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	UO2(SO3)2-2
-#	Enthalpy of formation:	-0 kcal/mol
- 
-2.0000 SO4-- + 1.0000 UO2++  =  UO2(SO4)2--
-        -llnl_gamma           4.0    
-        log_k           +3.9806
-	-delta_H	35.6242	kJ/mol	# Calculated enthalpy of reaction	UO2(SO4)2-2
-#	Enthalpy of formation:	-2802.58 kJ/mol
-        -analytic 3.9907e+002 1.3536e-001 -1.0813e+004 -1.6130e+002 -1.6884e+002
-#       -Range:  0-300
-
-1.0000 UO2++ + 1.0000 Br-  =  UO2Br+
-        -llnl_gamma           4.0    
-        log_k           +0.1840
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	UO2Br+
-#	Enthalpy of formation:	-0 kcal/mol
- 
-1.0000 UO2++ + 1.0000 BrO3-  =  UO2BrO3+
-        -llnl_gamma           4.0    
-        log_k           +0.5510
-	-delta_H	0.46952	kJ/mol	# Calculated enthalpy of reaction	UO2BrO3+
-#	Enthalpy of formation:	-1085.6 kJ/mol
-        -analytic 8.2618e+001 2.6921e-002 -2.0144e+003 -3.3673e+001 -3.1457e+001
-#       -Range:  0-300
-
-1.0000 UO2++ + 1.0000 HCO3-  =  UO2CO3 +1.0000 H+
-        -llnl_gamma           3.0    
-        log_k           -0.6634
-	-delta_H	19.7032	kJ/mol	# Calculated enthalpy of reaction	UO2CO3
-#	Enthalpy of formation:	-1689.23 kJ/mol
-        -analytic 7.3898e+001 2.8127e-002 -2.4347e+003 -3.0217e+001 -4.1371e+001
-#       -Range:  0-200
-
-1.0000 UO2++ + 1.0000 Cl-  =  UO2Cl+
-        -llnl_gamma           4.0    
-        log_k           +0.1572
-	-delta_H	8.00167	kJ/mol	# Calculated enthalpy of reaction	UO2Cl+
-#	Enthalpy of formation:	-1178.08 kJ/mol
-        -analytic 9.8139e+001 3.8869e-002 -2.3178e+003 -4.1133e+001 -3.6196e+001
-#       -Range:  0-300
-
-2.0000 Cl- + 1.0000 UO2++  =  UO2Cl2
-        -llnl_gamma           3.0    
-        log_k           -1.1253
-	-delta_H	15.0013	kJ/mol	# Calculated enthalpy of reaction	UO2Cl2
-#	Enthalpy of formation:	-1338.16 kJ/mol
-        -analytic 3.4087e+001 1.3840e-002 -1.3664e+003 -1.4043e+001 -2.3216e+001
-#       -Range:  0-200
-
-1.0000 UO2++ + 1.0000 ClO3-  =  UO2ClO3+
-        -llnl_gamma           4.0    
-        log_k           +0.4919
-	-delta_H	-3.9266	kJ/mol	# Calculated enthalpy of reaction	UO2ClO3+
-#	Enthalpy of formation:	-1126.9 kJ/mol
-        -analytic 9.6263e+001 2.8926e-002 -2.3068e+003 -3.9057e+001 -3.6025e+001
-#       -Range:  0-300
-
-1.0000 UO2++ + 1.0000 F-  =  UO2F+
-        -llnl_gamma           4.0    
-        log_k           +5.0502
-	-delta_H	1.6976	kJ/mol	# Calculated enthalpy of reaction	UO2F+
-#	Enthalpy of formation:	-1352.65 kJ/mol
-        -analytic 1.1476e+002 4.0682e-002 -2.4467e+003 -4.5914e+001 -3.8212e+001
-#       -Range:  0-300
-
-2.0000 F- + 1.0000 UO2++  =  UO2F2
-        -llnl_gamma           3.0    
-        log_k           +8.5403
-	-delta_H	2.0962	kJ/mol	# Calculated enthalpy of reaction	UO2F2
-#	Enthalpy of formation:	-1687.6 kJ/mol
-        -analytic 2.7673e+002 9.9190e-002 -5.8371e+003 -1.1242e+002 -9.9219e+001
-#       -Range:  0-200
-
-3.0000 F- + 1.0000 UO2++  =  UO2F3-
-        -llnl_gamma           4.0    
-        log_k           +10.7806
-	-delta_H	2.3428	kJ/mol	# Calculated enthalpy of reaction	UO2F3-
-#	Enthalpy of formation:	-2022.7 kJ/mol
-        -analytic 3.3383e+002 9.2160e-002 -8.7975e+003 -1.2972e+002 -1.3738e+002
-#       -Range:  0-300
-
-4.0000 F- + 1.0000 UO2++  =  UO2F4--
-        -llnl_gamma           4.0    
-        log_k           +11.5407
-	-delta_H	0.2814	kJ/mol	# Calculated enthalpy of reaction	UO2F4-2
-#	Enthalpy of formation:	-2360.11 kJ/mol
-        -analytic 4.4324e+002 1.3808e-001 -1.0705e+004 -1.7657e+002 -1.6718e+002
-#       -Range:  0-300
-
-1.0000 UO2++ + 1.0000 HPO4-- + 1.0000 H+  =  UO2H2PO4+
-        -llnl_gamma           4.0    
-        log_k           +11.6719
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	UO2H2PO4+
-#	Enthalpy of formation:	-0 kcal/mol
- 
-2.0000 H+ + 1.0000 UO2++ + 1.0000 HPO4--  =  UO2H3PO4++
-        -llnl_gamma           4.5    
-        log_k           +11.3119
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	UO2H3PO4+2
-#	Enthalpy of formation:	-0 kcal/mol
- 
-1.0000 UO2++ + 1.0000 HPO4--  =  UO2HPO4
-        -llnl_gamma           3.0    
-        log_k           +8.4398
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	UO2HPO4
-#	Enthalpy of formation:	-0 kcal/mol
- 
-1.0000 UO2++ + 1.0000 IO3-  =  UO2IO3+
-        -llnl_gamma           4.0    
-        log_k           +1.7036
-	-delta_H	11.4336	kJ/mol	# Calculated enthalpy of reaction	UO2IO3+
-#	Enthalpy of formation:	-1228.9 kJ/mol
-        -analytic 1.0428e+002 2.9620e-002 -3.2441e+003 -4.0618e+001 -5.0651e+001
-#       -Range:  0-300
-
-1.0000 UO2++ + 1.0000 N3-  =  UO2N3+
-        -llnl_gamma           4.0    
-        log_k           +2.5799
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	UO2N3+
-#	Enthalpy of formation:	-0 kcal/mol
- 
-1.0000 UO2++ + 1.0000 NO3-  =  UO2NO3+
-        -llnl_gamma           4.0    
-        log_k           +0.2805
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	UO2NO3+
-#	Enthalpy of formation:	-0 kcal/mol
- 
-1.0000 UO2++ + 1.0000 H2O  =  UO2OH+ +1.0000 H+
-        -llnl_gamma           4.0    
-        log_k           -5.2073
-	-delta_H	43.1813	kJ/mol	# Calculated enthalpy of reaction	UO2OH+
-#	Enthalpy of formation:	-1261.66 kJ/mol
-        -analytic 3.4387e+001 6.0811e-003 -3.3068e+003 -1.2252e+001 -5.1609e+001
-#       -Range:  0-300
-
-1.0000 UO2++ + 1.0000 HPO4--  =  UO2PO4- +1.0000 H+
-        -llnl_gamma           4.0    
-        log_k           +2.0798
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	UO2PO4-
-#	Enthalpy of formation:	-0 kcal/mol
- 
-#2.0000 SO3-- + 2.0000 H+ + 1.0000 UO2++  =  UO2S2O3 +1.0000 H2O +1.0000 O2
-#S2O3--  + O2  + H2O = 2.0000 H+  + 2.0000 SO3--   log_k          40.2906
-S2O3-- + UO2++ = UO2S2O3 
-        -llnl_gamma           3.0    
-#        log_k           -38.0666
-	log_k 2.224
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	UO2S2O3
-#	Enthalpy of formation:	-0 kcal/mol
- 
-1.0000 UO2++ + 1.0000 Thiocyanate-  =  UO2Thiocyanate+
-        -llnl_gamma           4.0    
-        log_k           +1.4000
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	UO2Thiocyanate+
-#	Enthalpy of formation:	-939.38 kJ/mol
-        -analytic 4.7033e+000 1.2562e-002 4.9095e+002 -3.5097e+000 7.6593e+000
-#       -Range:  0-300
-
-1.0000 UO2++ + 1.0000 SO3--  =  UO2SO3
-        -llnl_gamma           3.0    
-        log_k           +6.7532
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	UO2SO3
-#	Enthalpy of formation:	-0 kcal/mol
- 
-1.0000 UO2++ + 1.0000 SO4--  =  UO2SO4
-        -llnl_gamma           3.0    
-        log_k           +3.0703
-	-delta_H	19.7626	kJ/mol	# Calculated enthalpy of reaction	UO2SO4
-#	Enthalpy of formation:	-1908.84 kJ/mol
-        -analytic 1.9514e+002 7.0951e-002 -4.9949e+003 -7.9394e+001 -8.4888e+001
-#       -Range:  0-200
-
-1.0000 U++++ + 1.0000 H2O  =  UOH+++ +1.0000 H+
-        -llnl_gamma           5.0    
-        log_k           -0.5472
-	-delta_H	46.9183	kJ/mol	# Calculated enthalpy of reaction	UOH+3
-#	Enthalpy of formation:	-830.12 kJ/mol
-        -analytic 4.0793e+001 1.3563e-003 -3.8441e+003 -1.1659e+001 -5.9996e+001
-#       -Range:  0-300
-
-1.0000 U++++ + 1.0000 Thiocyanate-  =  UThiocyanate+++
-        -llnl_gamma           5.0    
-        log_k           +2.9700
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	UThiocyanate+3
-#	Enthalpy of formation:	-541.8 kJ/mol
-        -analytic 4.0286e-001 1.5909e-002 2.3026e+003 -3.9973e+000 3.5929e+001
-#       -Range:  0-300
-
-1.0000 U++++ + 1.0000 SO4--  =  USO4++
-        -llnl_gamma           4.5    
-        log_k           +6.5003
-	-delta_H	8.2616	kJ/mol	# Calculated enthalpy of reaction	USO4+2
-#	Enthalpy of formation:	-1492.54 kJ/mol
-        -analytic 1.9418e+002 7.5458e-002 -4.0646e+003 -7.9416e+001 -6.3482e+001
-#       -Range:  0-300
-
-2.0000 H2O + 1.0000 V+++  =  V(OH)2+ +2.0000 H+
-        -llnl_gamma           4.0    
-        log_k           -5.9193
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	V(OH)2+
-#	Enthalpy of formation:	-0 kcal/mol
- 
-2.0000 V+++ + 2.0000 H2O  =  V2(OH)2++++ +2.0000 H+
-        -llnl_gamma           5.5    
-        log_k           -3.8
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	V2(OH)2+4
-#	Enthalpy of formation:	-0 kcal/mol
- 
-2.0000 H2O + 1.0000 VO2+  =  VO(OH)3 +1.0000 H+
-        -llnl_gamma           3.0    
-        log_k           -3.3
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	VO(OH)3
-#	Enthalpy of formation:	-0 kcal/mol
- 
-2.0000 HPO4-- + 1.0000 VO2+  =  VO2(HPO4)2---
-        -llnl_gamma           4.0    
-        log_k           +8.6000
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	VO2(HPO4)2-3
-#	Enthalpy of formation:	-0 kcal/mol
- 
-2.0000 H2O + 1.0000 VO2+  =  VO2(OH)2- +2.0000 H+
-        -llnl_gamma           4.0    
-        log_k           -7.3
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	VO2(OH)2-
-#	Enthalpy of formation:	-0 kcal/mol
- 
-1.0000 VO2+ + 1.0000 F-  =  VO2F
-        -llnl_gamma           3.0    
-        log_k           +3.3500
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	VO2F
-#	Enthalpy of formation:	-0 kcal/mol
- 
-2.0000 F- + 1.0000 VO2+  =  VO2F2-
-        -llnl_gamma           4.0    
-        log_k           +5.8100
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	VO2F2-
-#	Enthalpy of formation:	-0 kcal/mol
- 
-1.0000 VO2+ + 1.0000 HPO4-- + 1.0000 H+  =  VO2H2PO4
-        -llnl_gamma           3.0    
-        log_k           +1.6800
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	VO2H2PO4
-#	Enthalpy of formation:	-0 kcal/mol
- 
-1.0000 VO2+ + 1.0000 HPO4--  =  VO2HPO4-
-        -llnl_gamma           4.0    
-        log_k           +5.8300
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	VO2HPO4-
-#	Enthalpy of formation:	-0 kcal/mol
- 
-1.0000 VO2+ + 1.0000 SO4--  =  VO2SO4-
-        -llnl_gamma           4.0    
-        log_k           +1.5800
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	VO2SO4-
-#	Enthalpy of formation:	-0 kcal/mol
- 
-1.0000 VO4--- + 1.0000 H+  =  VO3OH--
-        -llnl_gamma           4.0    
-        log_k           +14.2600
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	VO3OH-2
-#	Enthalpy of formation:	-0 kcal/mol
- 
-1.0000 VO++ + 1.0000 F-  =  VOF+
-        -llnl_gamma           4.0    
-        log_k           +4.0000
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	VOF+
-#	Enthalpy of formation:	-0 kcal/mol
- 
-2.0000 F- + 1.0000 VO++  =  VOF2
-        -llnl_gamma           3.0    
-        log_k           +6.7800
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	VOF2
-#	Enthalpy of formation:	-0 kcal/mol
- 
-1.0000 V+++ + 1.0000 H2O  =  VOH++ +1.0000 H+
-        -llnl_gamma           4.5    
-        log_k           -2.26
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	VOH+2
-#	Enthalpy of formation:	-0 kcal/mol
- 
-1.0000 VO++ + 1.0000 H2O  =  VOOH+ +1.0000 H+
-        -llnl_gamma           4.0    
-        log_k           -5.67
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	VOOH+
-#	Enthalpy of formation:	-0 kcal/mol
- 
-1.0000 VO++ + 1.0000 SO4--  =  VOSO4
-        -llnl_gamma           3.0    
-        log_k           +2.4800
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	VOSO4
-#	Enthalpy of formation:	-0 kcal/mol
- 
-1.0000 V+++ + 1.0000 SO4--  =  VSO4+
-        -llnl_gamma           4.0    
-        log_k           +3.3300
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	VSO4+
-#	Enthalpy of formation:	-0 kcal/mol
- 
-2.0000 CH3COOH + 1.0000 Y+++  =  Y(CH3COO)2+ +2.0000 H+
-        -llnl_gamma           4.0    
-        log_k           -4.9844
-	-delta_H	-34.8109	kJ/mol	# Calculated enthalpy of reaction	Y(CH3COO)2+
-#	Enthalpy of formation:	-411.42 kcal/mol
-        -analytic -3.3011e+001 6.1979e-004 -7.7468e+002 9.6380e+000 5.8814e+005
-#       -Range:  0-300
-
-3.0000 CH3COOH + 1.0000 Y+++  =  Y(CH3COO)3 +3.0000 H+
-        -llnl_gamma           3.0    
-        log_k           -8.3783
-	-delta_H	-58.4505	kJ/mol	# Calculated enthalpy of reaction	Y(CH3COO)3
-#	Enthalpy of formation:	-533.17 kcal/mol
-        -analytic -3.0086e+001 4.0213e-003 -1.1444e+003 6.1794e+000 8.0827e+005
-#       -Range:  0-300
-
-2.0000 HCO3- + 1.0000 Y+++  =  Y(CO3)2- +2.0000 H+
-        -llnl_gamma           4.0    
-        log_k           -7.3576
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Y(CO3)2-
-#	Enthalpy of formation:	-0 kcal/mol
- 
-2.0000 HPO4-- + 1.0000 Y+++  =  Y(HPO4)2-
-        -llnl_gamma           4.0    
-        log_k           +9.9000
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Y(HPO4)2-
-#	Enthalpy of formation:	-0 kcal/mol
- 
-2.0000 H2O + 1.0000 Y+++  =  Y(OH)2+ +2.0000 H+
-        -llnl_gamma           4.0    
-        log_k           -16.3902
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Y(OH)2+
-#	Enthalpy of formation:	-0 kcal/mol
- 
-3.0000 H2O + 1.0000 Y+++  =  Y(OH)3 +3.0000 H+
-        -llnl_gamma           3.0    
-        log_k           -25.9852
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Y(OH)3
-#	Enthalpy of formation:	-0 kcal/mol
- 
-4.0000 H2O + 1.0000 Y+++  =  Y(OH)4- +4.0000 H+
-        -llnl_gamma           4.0    
-        log_k           -36.4803
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Y(OH)4-
-#	Enthalpy of formation:	-0 kcal/mol
- 
-2.0000 HPO4-- + 1.0000 Y+++  =  Y(PO4)2--- +2.0000 H+
-        -llnl_gamma           4.0    
-        log_k           -3.2437
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Y(PO4)2-3
-#	Enthalpy of formation:	-0 kcal/mol
- 
-2.0000 SO4-- + 1.0000 Y+++  =  Y(SO4)2-
-        -llnl_gamma           4.0    
-        log_k           +4.9000
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Y(SO4)2-
-#	Enthalpy of formation:	-0 kcal/mol
- 
-2.0000 Y+++ + 2.0000 H2O  =  Y2(OH)2++++ +2.0000 H+
-        -llnl_gamma           5.5    
-        log_k           -14.1902
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Y2(OH)2+4
-#	Enthalpy of formation:	-0 kcal/mol
- 
-1.0000 Y+++ + 1.0000 CH3COOH  =  YCH3COO++ +1.0000 H+
-        -llnl_gamma           4.5    
-        log_k           -2.1184
-	-delta_H	-17.2799	kJ/mol	# Calculated enthalpy of reaction	YCH3COO+2
-#	Enthalpy of formation:	-291.13 kcal/mol
-        -analytic -1.2080e+001 1.2015e-003 -8.4186e+002 3.4522e+000 3.4647e+005
-#       -Range:  0-300
-
-1.0000 Y+++ + 1.0000 HCO3-  =  YCO3+ +1.0000 H+
-        -llnl_gamma           4.0    
-        log_k           -2.2788
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	YCO3+
-#	Enthalpy of formation:	-0 kcal/mol
- 
-1.0000 Y+++ + 1.0000 Cl-  =  YCl++
-        -llnl_gamma           4.5    
-        log_k           +0.3000
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	YCl+2
-#	Enthalpy of formation:	-0 kcal/mol
- 
-1.0000 Y+++ + 1.0000 F-  =  YF++
-        -llnl_gamma           4.5    
-        log_k           +4.3000
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	YF+2
-#	Enthalpy of formation:	-0 kcal/mol
- 
-2.0000 F- + 1.0000 Y+++  =  YF2+
-        -llnl_gamma           4.0    
-        log_k           +7.8000
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	YF2+
-#	Enthalpy of formation:	-0 kcal/mol
- 
-3.0000 F- + 1.0000 Y+++  =  YF3
-        -llnl_gamma           3.0    
-        log_k           +11.2000
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	YF3
-#	Enthalpy of formation:	-0 kcal/mol
- 
-1.0000 Y+++ + 1.0000 HPO4-- + 1.0000 H+  =  YH2PO4++
-        -llnl_gamma           4.5    
-        log_k           +9.6054
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	YH2PO4+2
-#	Enthalpy of formation:	-0 kcal/mol
- 
-1.0000 Y+++ + 1.0000 HCO3-  =  YHCO3++
-        -llnl_gamma           4.5    
-        log_k           +2.3000
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	YHCO3+2
-#	Enthalpy of formation:	-0 kcal/mol
- 
-1.0000 Y+++ + 1.0000 HPO4--  =  YHPO4+
-        -llnl_gamma           4.0    
-        log_k           +5.9000
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	YHPO4+
-#	Enthalpy of formation:	-0 kcal/mol
- 
-1.0000 Y+++ + 1.0000 NO3-  =  YNO3++
-        -llnl_gamma           4.5    
-        log_k           +0.4000
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	YNO3+2
-#	Enthalpy of formation:	-0 kcal/mol
- 
-1.0000 Y+++ + 1.0000 H2O  =  YOH++ +1.0000 H+
-        -llnl_gamma           4.5    
-        log_k           -7.6951
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	YOH+2
-#	Enthalpy of formation:	-0 kcal/mol
- 
-1.0000 Y+++ + 1.0000 HPO4--  =  YPO4 +1.0000 H+
-        -llnl_gamma           3.0    
-        log_k           +0.2782
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	YPO4
-#	Enthalpy of formation:	-0 kcal/mol
- 
-1.0000 Y+++ + 1.0000 SO4--  =  YSO4+
-        -llnl_gamma           4.0    
-        log_k           +3.4000
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	YSO4+
-#	Enthalpy of formation:	-0 kcal/mol
- 
-2.0000 CH3COOH + 1.0000 Yb+++  =  Yb(CH3COO)2+ +2.0000 H+
-        -llnl_gamma           4.0    
-        log_k           -5.131
-	-delta_H	-30.334	kJ/mol	# Calculated enthalpy of reaction	Yb(CH3COO)2+
-#	Enthalpy of formation:	-399.75 kcal/mol
-        -analytic -3.4286e+001 9.4069e-004 -6.5120e+002 1.0071e+001 5.4773e+005
-#       -Range:  0-300
-
-3.0000 CH3COOH + 1.0000 Yb+++  =  Yb(CH3COO)3 +3.0000 H+
-        -llnl_gamma           3.0    
-        log_k           -8.5688
-	-delta_H	-51.4214	kJ/mol	# Calculated enthalpy of reaction	Yb(CH3COO)3
-#	Enthalpy of formation:	-520.89 kcal/mol
-        -analytic -6.2211e+001 -6.1589e-004 5.9577e+002 1.7954e+001 6.6116e+005
-#       -Range:  0-300
-
-2.0000 HCO3- + 1.0000 Yb+++  =  Yb(CO3)2- +2.0000 H+
-        -llnl_gamma           4.0    
-        log_k           -7.0576
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Yb(CO3)2-
-#	Enthalpy of formation:	-0 kcal/mol
- 
-2.0000 HPO4-- + 1.0000 Yb+++  =  Yb(HPO4)2-
-        -llnl_gamma           4.0    
-        log_k           +10.2000
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Yb(HPO4)2-
-#	Enthalpy of formation:	-0 kcal/mol
- 
-# Redundant with YbO2-
-#4.0000 H2O + 1.0000 Yb+++  =  Yb(OH)4- +4.0000 H+
-#        -llnl_gamma           4.0    
-#        log_k           -32.6803
-#	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Yb(OH)4-
-##	Enthalpy of formation:	-0 kcal/mol
- 
-2.0000 HPO4-- + 1.0000 Yb+++  =  Yb(PO4)2--- +2.0000 H+
-        -llnl_gamma           4.0    
-        log_k           -2.7437
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Yb(PO4)2-3
-#	Enthalpy of formation:	-0 kcal/mol
- 
-2.0000 SO4-- + 1.0000 Yb+++  =  Yb(SO4)2-
-        -llnl_gamma           4.0    
-        log_k           +5.1000
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Yb(SO4)2-
-#	Enthalpy of formation:	-0 kcal/mol
- 
-1.0000 Yb+++ + 1.0000 CH3COOH  =  YbCH3COO++ +1.0000 H+
-        -llnl_gamma           4.5    
-        log_k           -2.199
-	-delta_H	-15.2298	kJ/mol	# Calculated enthalpy of reaction	YbCH3COO+2
-#	Enthalpy of formation:	-280.04 kcal/mol
-        -analytic -8.5003e+000 2.2459e-003 -9.6434e+002 2.0630e+000 3.3550e+005
-#       -Range:  0-300
-
-1.0000 Yb+++ + 1.0000 HCO3-  =  YbCO3+ +1.0000 H+
-        -llnl_gamma           4.0    
-        log_k           -2.0392
-	-delta_H	82.8348	kJ/mol	# Calculated enthalpy of reaction	YbCO3+
-#	Enthalpy of formation:	-305.4 kcal/mol
-        -analytic 2.3533e+002 5.4436e-002 -6.7871e+003 -9.3280e+001 -1.0598e+002
-#       -Range:  0-300
-
-1.0000 Yb+++ + 1.0000 Cl-  =  YbCl++
-        -llnl_gamma           4.5    
-        log_k           +0.1620
-	-delta_H	13.9453	kJ/mol	# Calculated enthalpy of reaction	YbCl+2
-#	Enthalpy of formation:	-196.9 kcal/mol
-        -analytic 8.0452e+001 3.8343e-002 -1.8176e+003 -3.4594e+001 -2.8386e+001
-#       -Range:  0-300
-
-2.0000 Cl- + 1.0000 Yb+++  =  YbCl2+
-        -llnl_gamma           4.0    
-        log_k           -0.2624
-	-delta_H	17.4305	kJ/mol	# Calculated enthalpy of reaction	YbCl2+
-#	Enthalpy of formation:	-236 kcal/mol
-        -analytic 2.1708e+002 8.0550e-002 -5.4744e+003 -9.0101e+001 -8.5487e+001
-#       -Range:  0-300
-
-3.0000 Cl- + 1.0000 Yb+++  =  YbCl3
-        -llnl_gamma           3.0    
-        log_k           -0.7601
-	-delta_H	8.36382	kJ/mol	# Calculated enthalpy of reaction	YbCl3
-#	Enthalpy of formation:	-278.1 kcal/mol
-        -analytic 4.0887e+002 1.2992e-001 -1.0578e+004 -1.6684e+002 -1.6518e+002
-#       -Range:  0-300
-
-4.0000 Cl- + 1.0000 Yb+++  =  YbCl4-
-        -llnl_gamma           4.0    
-        log_k           -1.1845
-	-delta_H	-15.7653	kJ/mol	# Calculated enthalpy of reaction	YbCl4-
-#	Enthalpy of formation:	-323.8 kcal/mol
-        -analytic 4.7560e+002 1.3032e-001 -1.2452e+004 -1.9149e+002 -1.9444e+002
-#       -Range:  0-300
-
-1.0000 Yb+++ + 1.0000 F-  =  YbF++
-        -llnl_gamma           4.5    
-        log_k           +4.8085
-	-delta_H	23.2212	kJ/mol	# Calculated enthalpy of reaction	YbF+2
-#	Enthalpy of formation:	-234.9 kcal/mol
-        -analytic 1.0291e+002 4.2493e-002 -2.7637e+003 -4.1008e+001 -4.3156e+001
-#       -Range:  0-300
-
-2.0000 F- + 1.0000 Yb+++  =  YbF2+
-        -llnl_gamma           4.0    
-        log_k           +8.3709
-	-delta_H	12.1336	kJ/mol	# Calculated enthalpy of reaction	YbF2+
-#	Enthalpy of formation:	-317.7 kcal/mol
-        -analytic 2.4281e+002 8.5385e-002 -5.6900e+003 -9.7299e+001 -8.8859e+001
-#       -Range:  0-300
-
-3.0000 F- + 1.0000 Yb+++  =  YbF3
-        -llnl_gamma           3.0    
-        log_k           +11.0537
-	-delta_H	-13.1796	kJ/mol	# Calculated enthalpy of reaction	YbF3
-#	Enthalpy of formation:	-403.9 kcal/mol
-        -analytic 4.5227e+002 1.3659e-001 -1.0595e+004 -1.8038e+002 -1.6546e+002
-#       -Range:  0-300
-
-4.0000 F- + 1.0000 Yb+++  =  YbF4-
-        -llnl_gamma           4.0    
-        log_k           +13.2234
-	-delta_H	-60.2496	kJ/mol	# Calculated enthalpy of reaction	YbF4-
-#	Enthalpy of formation:	-495.3 kcal/mol
-        -analytic 5.0369e+002 1.3726e-001 -1.0671e+004 -2.0026e+002 -1.6666e+002
-#       -Range:  0-300
-
-1.0000 Yb+++ + 1.0000 HPO4-- + 1.0000 H+  =  YbH2PO4++
-        -llnl_gamma           4.5    
-        log_k           +9.5217
-	-delta_H	-20.0204	kJ/mol	# Calculated enthalpy of reaction	YbH2PO4+2
-#	Enthalpy of formation:	-473.9 kcal/mol
-        -analytic 1.0919e+002 6.3749e-002 3.8909e+002 -4.8469e+001 6.0389e+000
-#       -Range:  0-300
-
-1.0000 Yb+++ + 1.0000 HCO3-  =  YbHCO3++
-        -llnl_gamma           4.5    
-        log_k           +1.8398
-	-delta_H	5.43083	kJ/mol	# Calculated enthalpy of reaction	YbHCO3+2
-#	Enthalpy of formation:	-323.9 kcal/mol
-        -analytic 3.9175e+001 3.1796e-002 6.9728e+001 -1.9002e+001 1.0762e+000
-#       -Range:  0-300
-
-1.0000 Yb+++ + 1.0000 HPO4--  =  YbHPO4+
-        -llnl_gamma           4.0    
-        log_k           +6.0000
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	YbHPO4+
-#	Enthalpy of formation:	-0 kcal/mol
- 
-1.0000 Yb+++ + 1.0000 NO3-  =  YbNO3++
-        -llnl_gamma           4.5    
-        log_k           +0.2148
-	-delta_H	-32.9323	kJ/mol	# Calculated enthalpy of reaction	YbNO3+2
-#	Enthalpy of formation:	-217.6 kcal/mol
-        -analytic 1.7237e+001 2.5684e-002 2.2806e+003 -1.3055e+001 3.5581e+001
-#       -Range:  0-300
-
-1.0000 Yb+++ + 1.0000 H2O  =  YbO+ +2.0000 H+
-        -llnl_gamma           4.0    
-        log_k           -15.7506
-	-delta_H	105.508	kJ/mol	# Calculated enthalpy of reaction	YbO+
-#	Enthalpy of formation:	-203.4 kcal/mol
-        -analytic 1.7675e+002 2.9078e-002 -1.3106e+004 -6.3534e+001 -2.0456e+002
-#       -Range:  0-300
-
-2.0000 H2O + 1.0000 Yb+++  =  YbO2- +4.0000 H+
-        -llnl_gamma           4.0    
-        log_k           -32.6741
-	-delta_H	267.918	kJ/mol	# Calculated enthalpy of reaction	YbO2-
-#	Enthalpy of formation:	-232.9 kcal/mol
-        -analytic 1.5529e+002 1.0053e-002 -1.8749e+004 -5.1764e+001 -2.9260e+002
-#       -Range:  0-300
-
-2.0000 H2O + 1.0000 Yb+++  =  YbO2H +3.0000 H+
-        -llnl_gamma           3.0    
-        log_k           -23.878
-	-delta_H	211.016	kJ/mol	# Calculated enthalpy of reaction	YbO2H
-#	Enthalpy of formation:	-246.5 kcal/mol
-        -analytic 3.2148e+002 4.4821e-002 -2.1971e+004 -1.1519e+002 -3.4293e+002
-#       -Range:  0-300
-
-1.0000 Yb+++ + 1.0000 H2O  =  YbOH++ +1.0000 H+
-        -llnl_gamma           4.5    
-        log_k           -7.6143
-	-delta_H	74.9647	kJ/mol	# Calculated enthalpy of reaction	YbOH+2
-#	Enthalpy of formation:	-210.7 kcal/mol
-        -analytic 5.8142e+001 1.1402e-002 -5.6488e+003 -2.0289e+001 -8.8160e+001
-#       -Range:  0-300
-
-1.0000 Yb+++ + 1.0000 HPO4--  =  YbPO4 +1.0000 H+
-        -llnl_gamma           3.0    
-        log_k           +0.5782
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	YbPO4
-#	Enthalpy of formation:	-0 kcal/mol
- 
-1.0000 Yb+++ + 1.0000 SO4--  =  YbSO4+
-        -llnl_gamma           4.0    
-        log_k           +3.5697
-	-delta_H	1424.65	kJ/mol	# Calculated enthalpy of reaction	YbSO4+
-#	Enthalpy of formation:	-37.2 kcal/mol
-        -analytic 3.0675e+002 8.6527e-002 -9.0298e+003 -1.2069e+002 -1.4099e+002
-#       -Range:  0-300
-
-2.0000 CH3COOH + 1.0000 Zn++  =  Zn(CH3COO)2 +2.0000 H+
-        -llnl_gamma           3.0    
-        log_k           -6.062
-	-delta_H	-11.0458	kJ/mol	# Calculated enthalpy of reaction	Zn(CH3COO)2
-#	Enthalpy of formation:	-271.5 kcal/mol
-        -analytic -2.2038e+001 2.6133e-003 -2.7652e+003 6.8501e+000 6.7086e+005
-#       -Range:  0-300
-
-3.0000 CH3COOH + 1.0000 Zn++  =  Zn(CH3COO)3- +3.0000 H+
-        -llnl_gamma           4.0    
-        log_k           -10.0715
-	-delta_H	25.355	kJ/mol	# Calculated enthalpy of reaction	Zn(CH3COO)3-
-#	Enthalpy of formation:	-378.9 kcal/mol
-        -analytic 3.5104e+001 -6.1568e-003 -1.3379e+004 -8.7697e+000 2.0670e+006
-#       -Range:  0-300
-
-4.0000 Cyanide- + 1.0000 Zn++  =  Zn(Cyanide)4--
-        -llnl_gamma           4.0    
-        log_k           +16.7040
-	-delta_H	-107.305	kJ/mol	# Calculated enthalpy of reaction	Zn(Cyanide)4-2
-#	Enthalpy of formation:	341.806 kJ/mol
-        -analytic 3.6586e+002 1.2655e-001 -2.9546e+003 -1.5232e+002 -4.6213e+001
-#       -Range:  0-300
-
-2.0000 N3- + 1.0000 Zn++  =  Zn(N3)2
-        -llnl_gamma           3.0    
-        log_k           +1.1954
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Zn(N3)2
-#	Enthalpy of formation:	-0 kcal/mol
- 
-1.0000 Zn++ + 1.0000 NH3  =  Zn(NH3)++
-        -llnl_gamma           4.5    
-        log_k           +2.0527
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Zn(NH3)+2
-#	Enthalpy of formation:	-0 kcal/mol
- 
-2.0000 NH3 + 1.0000 Zn++  =  Zn(NH3)2++
-        -llnl_gamma           4.5    
-        log_k           +4.2590
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Zn(NH3)2+2
-#	Enthalpy of formation:	-0 kcal/mol
- 
-3.0000 NH3 + 1.0000 Zn++  =  Zn(NH3)3++
-        -llnl_gamma           4.5    
-        log_k           +6.4653
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Zn(NH3)3+2
-#	Enthalpy of formation:	-0 kcal/mol
- 
-4.0000 NH3 + 1.0000 Zn++  =  Zn(NH3)4++
-        -llnl_gamma           4.5    
-        log_k           +8.3738
-	-delta_H	-54.9027	kJ/mol	# Calculated enthalpy of reaction	Zn(NH3)4+2
-#	Enthalpy of formation:	-533.636 kJ/mol
-        -analytic 1.5851e+002 -6.3376e-003 -4.6783e+003 -5.3560e+001 -7.3047e+001
-#       -Range:  0-300
-
-2.0000 H2O + 1.0000 Zn++  =  Zn(OH)2 +2.0000 H+
-        -llnl_gamma           3.0    
-        log_k           -17.3282
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Zn(OH)2
-#	Enthalpy of formation:	-0 kcal/mol
- 
-3.0000 H2O + 1.0000 Zn++  =  Zn(OH)3- +3.0000 H+
-        -llnl_gamma           4.0    
-        log_k           -28.8369
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Zn(OH)3-
-#	Enthalpy of formation:	-0 kcal/mol
- 
-4.0000 H2O + 1.0000 Zn++  =  Zn(OH)4-- +4.0000 H+
-        -llnl_gamma           4.0    
-        log_k           -41.6052
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Zn(OH)4-2
-#	Enthalpy of formation:	-0 kcal/mol
- 
-1.0000 Zn++ + 1.0000 H2O + 1.0000 Cl-  =  Zn(OH)Cl +1.0000 H+
-        -llnl_gamma           3.0    
-        log_k           -7.5417
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Zn(OH)Cl
-#	Enthalpy of formation:	-0 kcal/mol
- 
-2.0000 Thiocyanate- + 1.0000 Zn++  =  Zn(Thiocyanate)2
-        -llnl_gamma           3.0    
-        log_k           +0.8800
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Zn(Thiocyanate)2
-#	Enthalpy of formation:	-0 kcal/mol
- 
-4.0000 Thiocyanate- + 1.0000 Zn++  =  Zn(Thiocyanate)4--
-        -llnl_gamma           4.0    
-        log_k           +1.2479
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Zn(Thiocyanate)4-2
-#	Enthalpy of formation:	-0 kcal/mol
- 
-1.0000 Zn++ + 1.0000 Br-  =  ZnBr+
-        -llnl_gamma           4.0    
-        log_k           -0.6365
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	ZnBr+
-#	Enthalpy of formation:	-0 kcal/mol
- 
-2.0000 Br- + 1.0000 Zn++  =  ZnBr2
-        -llnl_gamma           3.0    
-        log_k           -1.0492
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	ZnBr2
-#	Enthalpy of formation:	-0 kcal/mol
- 
-3.0000 Br- + 1.0000 Zn++  =  ZnBr3-
-        -llnl_gamma           4.0    
-        log_k           -1.8474
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	ZnBr3-
-#	Enthalpy of formation:	-0 kcal/mol
- 
-1.0000 Zn++ + 1.0000 CH3COOH  =  ZnCH3COO+ +1.0000 H+
-        -llnl_gamma           4.0    
-        log_k           -3.1519
-	-delta_H	-9.87424	kJ/mol	# Calculated enthalpy of reaction	ZnCH3COO+
-#	Enthalpy of formation:	-155.12 kcal/mol
-        -analytic -7.9367e+000 2.8564e-003 -1.4514e+003 2.5010e+000 2.3343e+005
-#       -Range:  0-300
-
-1.0000 Zn++ + 1.0000 HCO3-  =  ZnCO3 +1.0000 H+
-        -llnl_gamma           3.0    
-        log_k           -6.4288
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	ZnCO3
-#	Enthalpy of formation:	-0 kcal/mol
- 
-1.0000 Zn++ + 1.0000 Cl-  =  ZnCl+
-        -llnl_gamma           4.0    
-        log_k           +0.1986
-	-delta_H	43.317	kJ/mol	# Calculated enthalpy of reaction	ZnCl+
-#	Enthalpy of formation:	-66.24 kcal/mol
-        -analytic 1.1235e+002 4.4461e-002 -4.1662e+003 -4.5023e+001 -6.5042e+001
-#       -Range:  0-300
-
-2.0000 Cl- + 1.0000 Zn++  =  ZnCl2
-        -llnl_gamma           3.0    
-        log_k           +0.2507
-	-delta_H	31.1541	kJ/mol	# Calculated enthalpy of reaction	ZnCl2
-#	Enthalpy of formation:	-109.08 kcal/mol
-        -analytic 1.7824e+002 7.5733e-002 -4.6251e+003 -7.4770e+001 -7.2224e+001
-#       -Range:  0-300
-
-3.0000 Cl- + 1.0000 Zn++  =  ZnCl3-
-        -llnl_gamma           4.0    
-        log_k           -0.0198
-	-delta_H	22.5894	kJ/mol	# Calculated enthalpy of reaction	ZnCl3-
-#	Enthalpy of formation:	-151.06 kcal/mol
-        -analytic 1.3889e+002 7.4712e-002 -2.1527e+003 -6.2200e+001 -3.3633e+001
-#       -Range:  0-300
-
-4.0000 Cl- + 1.0000 Zn++  =  ZnCl4--
-        -llnl_gamma           4.0    
-        log_k           +0.8605
-	-delta_H	4.98733	kJ/mol	# Calculated enthalpy of reaction	ZnCl4-2
-#	Enthalpy of formation:	-195.2 kcal/mol
-        -analytic 8.4294e+001 7.0021e-002 3.9150e+002 -4.2664e+001 6.0834e+000
-#       -Range:  0-300
-
-1.0000 Zn++ + 1.0000 ClO4-  =  ZnClO4+
-        -llnl_gamma           4.0    
-        log_k           +1.2768
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	ZnClO4+
-#	Enthalpy of formation:	-0 kcal/mol
- 
-1.0000 Zn++ + 1.0000 F-  =  ZnF+
-        -llnl_gamma           4.0    
-        log_k           +1.1500
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	ZnF+
-#	Enthalpy of formation:	-0 kcal/mol
- 
-1.0000 Zn++ + 1.0000 HPO4-- + 1.0000 H+  =  ZnH2PO4+
-        -llnl_gamma           4.0    
-        log_k           +0.4300
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	ZnH2PO4+
-#	Enthalpy of formation:	-0 kcal/mol
- 
-1.0000 Zn++ + 1.0000 HCO3-  =  ZnHCO3+
-        -llnl_gamma           4.0    
-        log_k           +1.4200
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	ZnHCO3+
-#	Enthalpy of formation:	-0 kcal/mol
-        -analytic 5.1115e+002 1.2911e-001 -1.5292e+004 -2.0083e+002 -2.2721e+002
-#       -Range: 25-300
-
-1.0000 Zn++ + 1.0000 HPO4--  =  ZnHPO4
-        -llnl_gamma           3.0    
-        log_k           +3.2600
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	ZnHPO4
-#	Enthalpy of formation:	-0 kcal/mol
- 
-1.0000 Zn++ + 1.0000 I-  =  ZnI+
-        -llnl_gamma           4.0    
-        log_k           -3.0134
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	ZnI+
-#	Enthalpy of formation:	-0 kcal/mol
- 
-2.0000 I- + 1.0000 Zn++  =  ZnI2
-        -llnl_gamma           3.0    
-        log_k           -1.8437
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	ZnI2
-#	Enthalpy of formation:	-0 kcal/mol
- 
-3.0000 I- + 1.0000 Zn++  =  ZnI3-
-        -llnl_gamma           4.0    
-        log_k           -2.0054
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	ZnI3-
-#	Enthalpy of formation:	-0 kcal/mol
- 
-4.0000 I- + 1.0000 Zn++  =  ZnI4--
-        -llnl_gamma           4.0    
-        log_k           -2.6052
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	ZnI4-2
-#	Enthalpy of formation:	-0 kcal/mol
- 
-1.0000 Zn++ + 1.0000 N3-  =  ZnN3+
-        -llnl_gamma           4.0    
-        log_k           +0.4420
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	ZnN3+
-#	Enthalpy of formation:	-0 kcal/mol
- 
-1.0000 Zn++ + 1.0000 H2O  =  ZnOH+ +1.0000 H+
-        -llnl_gamma           4.0    
-        log_k           -8.96
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	ZnOH+
-#	Enthalpy of formation:	-0 kcal/mol
-        -analytic -7.8600e-001 -2.9499e-004 -2.8673e+003 6.1892e-001 -4.2576e+001
-#       -Range: 25-300
-
-1.0000 Zn++ + 1.0000 HPO4--  =  ZnPO4- +1.0000 H+
-        -llnl_gamma           4.0    
-        log_k           -4.3018
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	ZnPO4-
-#	Enthalpy of formation:	-0 kcal/mol
- 
-1.0000 Zn++ + 1.0000 SO4--  =  ZnSO4
-        -llnl_gamma           3.0    
-        log_k           +2.3062
-	-delta_H	15.277	kJ/mol	# Calculated enthalpy of reaction	ZnSO4
-#	Enthalpy of formation:	-1047.71 kJ/mol
-        -analytic 1.3640e+002 5.1256e-002 -3.4422e+003 -5.5695e+001 -5.8501e+001
-#       -Range:  0-200
-
-1.0000 Zn++ + 1.0000 SeO4--  =  ZnSeO4
-        -llnl_gamma           3.0    
-        log_k           +2.1900
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	ZnSeO4
-#	Enthalpy of formation:	-0 kcal/mol
- 
-3.0000 H2O + 1.0000 Zr++++  =  Zr(OH)3+ +3.0000 H+
-        -llnl_gamma           4.0    
-        log_k           -0.6693
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Zr(OH)3+
-#	Enthalpy of formation:	-0 kcal/mol
- 
-4.0000 H2O + 1.0000 Zr++++  =  Zr(OH)4 +4.0000 H+
-        -llnl_gamma           3.0    
-        log_k           -1.4666
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Zr(OH)4
-#	Enthalpy of formation:	-0 kcal/mol
- 
-5.0000 H2O + 1.0000 Zr++++  =  Zr(OH)5- +5.0000 H+
-        -llnl_gamma           4.0    
-        log_k           -15.9754
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Zr(OH)5-
-#	Enthalpy of formation:	-0 kcal/mol
- 
-2.0000 SO4-- + 1.0000 Zr++++  =  Zr(SO4)2
-        -llnl_gamma           3.0    
-        log_k           +6.2965
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Zr(SO4)2
-#	Enthalpy of formation:	-0 kcal/mol
- 
-3.0000 SO4-- + 1.0000 Zr++++  =  Zr(SO4)3--
-        -llnl_gamma           4.0    
-        log_k           +7.3007
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Zr(SO4)3-2
-#	Enthalpy of formation:	-0 kcal/mol
- 
-4.0000 H2O + 3.0000 Zr++++  =  Zr3(OH)4+8 +4.0000 H+
-        -llnl_gamma           6.0    
-        log_k           -0.5803
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Zr3(OH)4+8
-#	Enthalpy of formation:	-0 kcal/mol
- 
-8.0000 H2O + 4.0000 Zr++++  =  Zr4(OH)8+8 +8.0000 H+
-        -llnl_gamma           6.0    
-        log_k           -5.9606
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Zr4(OH)8+8
-#	Enthalpy of formation:	-0 kcal/mol
- 
-1.0000 Zr++++ + 1.0000 F-  =  ZrF+++
-        -llnl_gamma           5.0    
-        log_k           +8.5835
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	ZrF+3
-#	Enthalpy of formation:	-0 kcal/mol
- 
-2.0000 F- + 1.0000 Zr++++  =  ZrF2++
-        -llnl_gamma           4.5    
-        log_k           +15.7377
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	ZrF2+2
-#	Enthalpy of formation:	-0 kcal/mol
- 
-3.0000 F- + 1.0000 Zr++++  =  ZrF3+
-        -llnl_gamma           4.0    
-        log_k           +21.2792
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	ZrF3+
-#	Enthalpy of formation:	-0 kcal/mol
- 
-4.0000 F- + 1.0000 Zr++++  =  ZrF4
-        -llnl_gamma           3.0    
-        log_k           +25.9411
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	ZrF4
-#	Enthalpy of formation:	-0 kcal/mol
- 
-5.0000 F- + 1.0000 Zr++++  =  ZrF5-
-        -llnl_gamma           4.0    
-        log_k           +30.3098
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	ZrF5-
-#	Enthalpy of formation:	-0 kcal/mol
- 
-6.0000 F- + 1.0000 Zr++++  =  ZrF6--
-        -llnl_gamma           4.0    
-        log_k           +34.0188
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	ZrF6-2
-#	Enthalpy of formation:	-0 kcal/mol
- 
-1.0000 Zr++++ + 1.0000 H2O  =  ZrOH+++ +1.0000 H+
-        -llnl_gamma           5.0    
-        log_k           +0.0457
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	ZrOH+3
-#	Enthalpy of formation:	-0 kcal/mol
- 
-1.0000 Zr++++ + 1.0000 SO4--  =  ZrSO4++
-        -llnl_gamma           4.5    
-        log_k           +3.6064
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	ZrSO4+2
-#	Enthalpy of formation:	-0 kcal/mol
- 
-2.0000 H+ + 1.0000 O_phthalate-2  =  H2O_phthalate
-        -llnl_gamma           3.0    
-        log_k           +8.3580
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	H2O_phthalate
-#	Enthalpy of formation:	-0 kcal/mol
- 
-
-######################
-
-#Start of organic species added Feb. 4, 2011
-
-#######################
-
-# 1-Butanamine, C4H9NH2
-        + 2.0000 C2H5NH2  =  C4H9NH2  + 1.0000 NH3
-        -llnl_gamma           3.0
-        log_k    +7.0171
-        -delta_h +36.110 kcal/mol
-        -analytic 2.6628e+000 1.4357e-003 1.7062e+003 -7.5117e-001 5.7612e+003
-#       -Range: 0-300
-
-# 1-Butanol, C4H9OH
-        + 2.0000 C2H5OH  =  C4H9OH  + 1.0000 H2O
-        -llnl_gamma           3.0
-        log_k    +6.5001
-        -delta_h +80.320 kcal/mol
-        -analytic -2.4958e+000 -1.9919e-003 2.3794e+003 6.5075e-001 3.7130e+001
-#       -Range: 0-300
-
-# 1-Butene, C4H8
-          + 2.0000 C2H4  =  C4H8
-        -llnl_gamma           3.0
-        log_k    +13.6266
-        -delta_h +5.635 kcal/mol
-        -analytic -6.9511e+000 -5.1950e-003 5.3537e+003 2.0720e+000 -8.5186e+004
-#       -Range: 0-300
-
-# 1-Butyne, C4H6
-      + 2.0000 C2H2 + 1.0000 H2O  =  C4H6  + 0.5000 O2
-        -llnl_gamma           3.0
-        log_k    -422.3711
-        -delta_h -33.4 kcal/mol
-        -analytic 8.0147e+000 -1.9434e-003 -9.6752e+002 -3.5459e+000 8.7444e+004
-#       -Range: 0-300
-
-# 1-Heptanamine, C7H15NH2
-        + 3.5000 C2H5NH2  =  C7H15NH2  + 2.5000 NH3
-        -llnl_gamma           3.0
-        log_k    +15.4646
-        -delta_h +51.990 kcal/mol
-        -analytic 8.1328e+000 2.9346e-003 3.6672e+003 -2.3594e+000 5.7222e+001
-#        -Range: 0-300
-
-# 1-Heptanol, C7H15OH
-        + 3.5000 C2H5OH  =  C7H15OH  + 2.5000 H2O
-        -llnl_gamma           3.0
-        log_k    +16.1733
-        -delta_h +97.270 kcal/mol
-        -analytic 1.1253e+000 -1.4421e-003 5.3337e+003 -9.7252e-001 8.3227e+001
-#       -Range: 0-300
-
-# 1-Heptene, C7H14
-          + 3.5000 C2H4  =  C7H14
-        -llnl_gamma           3.0
-        log_k    +30.5114
-        -delta_h +22.670 kcal/mol
-        -analytic -1.1457e+001 -1.3165e-002 1.1832e+004 3.2374e+000 -1.6063e+005
-#       -Range: 0-300
-
-# 1-Heptyne, C7H12
-      + 3.5000 C2H2 + 2.5000 H2O  =  C7H12  + 1.2500 O2
-        -llnl_gamma           3.0
-        log_k    -748.8076
-        -delta_h -16.98 kcal/mol
-        -analytic 6.8635e+000 -6.7966e-003 -3.7961e+003 -4.0767e+000 1.8009e+005
-#       -Range: 0-300
-
-# 1-Hexanamine, C6H13NH2
-        + 3.0000 C2H5NH2  =  C6H13NH2  + 2.0000 NH3
-        -llnl_gamma           3.0
-        log_k    +12.3189
-        -delta_h +46.320 kcal/mol
-        -analytic 2.7655e+000 2.2270e-003 3.0793e+003 -5.7977e-001 4.8049e+001
-#       -Range: 0-300
-
-# 1-Hexanol, C6H13OH
-        + 3.0000 C2H5OH  =  C6H13OH  + 2.0000 H2O
-        -llnl_gamma           3.0
-        log_k    +13.8358
-        -delta_h +92.690 kcal/mol
-        -analytic 1.2093e+001 -8.5858e-004 4.0578e+003 -4.6909e+000 6.3315e+001
-#       -Range: 0-300
-
-# 1-Hexene, C6H12
-          + 3.0000 C2H4  =  C6H12
-        -llnl_gamma           3.0
-        log_k    +24.9076
-        -delta_h +17.025 kcal/mol
-        -analytic -1.8354e+001 -1.1761e-002 1.0127e+004 5.8975e+000 -1.5953e+005
-#       -Range: 0-300
-
-# 1-Hexyne, C6H10
-      + 3.0000 C2H2 + 2.0000 H2O  =  C6H10  + 1.0000 O2
-        -llnl_gamma           3.0
-        log_k    -639.9392
-        -delta_h -22.34 kcal/mol
-        -analytic 2.6448e+001 -2.4295e-003 -3.8892e+003 -1.0837e+001 2.0944e+005
-#       -Range: 0-300
-
-# 1-Octanamine, C8H17NH2
-        + 4.0000 C2H5NH2  =  C8H17NH2  + 3.0000 NH3
-        -llnl_gamma           3.0
-        log_k    +18.6103
-        -delta_h +57.660 kcal/mol
-        -analytic 9.9090e+000 3.5563e-003 4.4097e+003 -2.8869e+000 6.8807e+001
-#       -Range: 0-300
-
-# 1-Octanol, C8H12OH
-#        + 4.0000 C2H5OH  =  C8H12OH  + 3.0000 H2O
-#	does not balance
-#        -llnl_gamma           3.0
-#        log_k    +19.7862
-#        -delta_h +103.060 kcal/mol
-#        -analytic -1.0628e+001 -4.8545e-003 7.2441e+003 3.0590e+000 1.1304e+002
-#       -Range: 0-300
-
-# 1-Octene, C8H16
-          + 4.0000 C2H4  =  C8H16
-        -llnl_gamma           3.0
-        log_k    +35.9760
-        -delta_h +28.120 kcal/mol
-        -analytic -3.3408e+001 -1.8810e-002 1.5052e+004 1.1026e+001 -2.4723e+005
-#       -Range: 0-300
-
-# 1-Octyne, C8H14
-      + 4.0000 C2H2 + 3.0000 H2O  =  C8H14  + 1.5000 O2
-        -llnl_gamma           3.0
-        log_k    -857.5439
-        -delta_h -11.33 kcal/mol
-        -analytic 4.5356e+001 -2.9242e-003 -6.8742e+003 -1.8272e+001 3.3648e+005
-#       -Range: 0-300
-
-# 1-Pentanamine, C5H11NH2
-        + 2.5000 C2H5NH2  =  C5H11NH2  + 1.5000 NH3
-        -llnl_gamma           3.0
-        log_k    +9.1805
-        -delta_h +40.650 kcal/mol
-        -analytic 8.4037e+000 2.7132e-003 1.9292e+003 -2.7349e+000 2.3844e+004
-#       -Range: 0-300
-
-# 1-Pentanol, C5H11OH
-        + 2.5000 C2H5OH  =  C5H11OH  + 1.5000 H2O
-        -llnl_gamma           3.0
-        log_k    +11.1245
-        -delta_h +87.730 kcal/mol
-        -analytic -9.8673e-001 -2.4789e-003 3.8322e+003 0.0000e+000 0.0000e+000
-#       -Range: 0-300
-
-# 1-Pentene, C5H10
-          + 2.5000 C2H4  =  C5H10
-        -llnl_gamma           3.0
-        log_k    +19.1718
-        -delta_h +11.200 kcal/mol
-        -analytic -5.8469e+001 -1.4970e-002 1.0267e+004 2.0489e+001 -2.6977e+005
-#       -Range: 0-300
-
-# 1-Pentyne, C5H8
-      + 2.5000 C2H2 + 1.5000 H2O  =  C5H8  + 0.7500 O2
-        -llnl_gamma           3.0
-        log_k    -531.1075
-        -delta_h -27.8 kcal/mol
-        -analytic 5.0924e+000 -3.9604e-003 -1.7557e+003 -2.7988e+000 1.1194e+005
-#       -Range: 0-300
-
-# 1-Propanamine, C3H7NH2
-        + 1.5000 C2H5NH2  =  C3H7NH2  + 0.5000 NH3
-        -llnl_gamma           3.0
-        log_k    +4.1279
-        -delta_h +30.680 kcal/mol
-        -analytic 2.8174e+000 8.5281e-004 9.7545e+002 -8.9491e-001 1.5220e+001
-#       -Range: 0-300
-
-# 1-Propanol, C3H7OH
-        + 1.5000 C2H5OH  =  C3H7OH  + 0.5000 H2O
-        -llnl_gamma           3.0
-        log_k    +3.8548
-        -delta_h +75.320 kcal/mol
-        -analytic -2.8360e+000 -1.0577e-003 1.4368e+003 8.8413e-001 2.2421e+001
-#       -Range: 0-300
-
-# 1-Propene, C3H6
-          + 1.5000 C2H4  =  C3H6
-        -llnl_gamma           3.0
-        log_k    +8.2573
-        -delta_h +0.290 kcal/mol
-        -analytic 1.1038e+001 -3.4869e-004 2.3006e+003 -4.2007e+000 3.5895e+001
-#       -Range: 0-300
-
-# 1-Propyne, C3H4
-      + 1.5000 C2H2 + 0.5000 H2O  =  C3H4  + 0.2500 O2
-        -llnl_gamma           3.0
-        log_k    -313.6201
-        -delta_h -38.97 kcal/mol
-        -analytic 2.4860e-002 -1.5316e-003 4.1336e+002 -3.4011e-001 3.0624e+004
-#       -Range: 0-300
-
-# # 2-Butanone, C4H8O	CH3C(O)CH2CH3
-#         + 4.0000 CH3COCH3  =  C4H8O  + 0.5000 O2
-# does not balance
-#         -llnl_gamma           3.0
-#         log_k    -1200.9839
-#         -delta_h +67.880 kcal/mol
-#         -analytic -2.1942e+001 9.8502e-004 -9.1936e+003 6.9213e+000 1.6006e+005
-#       -Range: 0-300
-
-# 2-Heptanone, C7H14O correct formula
-#        + 7.0000 CH3COCH3  =  C7H14O  + 2.0000 O2
-#	does not balance
-#        -llnl_gamma           3.0
-#        log_k    -2179.4136
-#        -delta_h +84.890 kcal/mol
-#        -analytic -1.8734e+002 -6.9923e-003 -3.0077e+004 6.2205e+001 -4.6928e+002
-#       -Range: 0-300
-
-# 2-Hexanone, C6H12O
-#        + 6.0000 CH3COCH3  =  C6H12O  + 1.5000 O2
-#	does not balance
-#        -llnl_gamma           3.0
-#        log_k    -1853.3802
-#        -delta_h +79.220 kcal/mol
-#        -analytic 3.3773e+002 5.9197e-002 -5.0406e+004 -1.2439e+002 1.7107e+006
-#       -Range: 0-300
-
-# 2-Hydroxybutanoate, C4H7O3-
-      + 1.0000 C3H7COOH + 0.5000 O2  =  C4H7O3-  + 1.0000 H+
-        -llnl_gamma           4.0
-        log_k    -3.8116
-        -delta_h +169.810 kcal/mol
-        -analytic -5.4902e+001 -2.9840e-002 9.1382e+003 2.2664e+001 1.4261e+002
-#       -Range: 0-300
-
-# 2-Hydroxybutanoic, C4H8O3
-        + 1.0000 C3H7COOH + 0.5000 O2  =  C4H8O3
-        -llnl_gamma           3.0
-        log_k    -332.1774
-        -delta_h +169.670 kcal/mol
-        -analytic -3.0810e+001 -8.1378e-003 1.0507e+004 1.0709e+001 -1.5474e+005
-#       -Range: 0-300
-
-# 2-Hydroxydecanoate, C10H19O3-
-      + 5.0000 CH3COOH  =  C10H19O3-  + 3.5000 O2  + 1.0000 H+
-        -llnl_gamma           4.0
-        log_k    -3.7383
-        -delta_h +203.930 kcal/mol
-        -analytic -2.8008e+002 -1.9653e-002 -6.9199e+004 9.7024e+001 -1.0797e+003
-#       -Range: 0-300
-
-# 2-Hydroxydecanoic, C10H20O3
-        + 5.0000 CH3COOH  =  C10H20O3  + 3.5000 O2
-        -llnl_gamma           3.0
-        log_k    -984.2221
-        -delta_h +203.690 kcal/mol
-        -analytic -3.2602e+002 -2.4822e-002 -6.7352e+004 1.1523e+002 -1.0509e+003
-#       -Range: 0-300
-
-# 2-Hydroxyheptanoate, C7H13O3-
-      + 3.5000 CH3COOH  =  C7H13O3-  + 2.0000 O2  + 1.0000 H+
-        -llnl_gamma           4.0
-        log_k    -3.7383
-        -delta_h +186.900 kcal/mol
-        -analytic -2.0491e+002 -2.6664e-002 -3.9557e+004 7.2979e+001 -6.1720e+002
-#       -Range: 0-300
-
-# 2-Hydroxyheptanoic, C7H14O3
-        + 3.5000 CH3COOH  =  C7H14O3  + 2.0000 O2
-        -llnl_gamma           3.0
-        log_k    -658.2107
-        -delta_h +186.680 kcal/mol
-        -analytic -1.9142e+002 -1.4836e-002 -3.9307e+004 6.7281e+001 -6.1330e+002
-#       -Range: 0-300
-
-# 2-Hydroxyhexanoate, C6H11O3-
-      + 3.0000 CH3COOH  =  C6H11O3-  + 1.5000 O2  + 1.0000 H+
-        -llnl_gamma           4.0
-        log_k    -3.7384
-        -delta_h +181.240 kcal/mol
-        -analytic -1.7865e+002 -2.8722e-002 -2.9711e+004 6.4493e+001 -4.6357e+002
-#       -Range: 0-300
-
-# 2-Hydroxyhexanoic, C6H12O3
-        + 3.0000 CH3COOH  =  C6H12O3  + 1.5000 O2
-        -llnl_gamma           3.0
-        log_k    -549.5329
-        -delta_h +181.010 kcal/mol
-        -analytic 4.5831e+000 5.4145e-003 -3.9948e+004 -1.4677e+000 6.9991e+005
-#       -Range: 0-300
-
-# 2-Hydroxynonanoate, C9H17O3-
-      + 4.5000 CH3COOH  =  C9H17O3-  + 3.0000 O2  + 1.0000 H+
-        -llnl_gamma           4.0
-        log_k    -3.7383
-        -delta_h +198.250 kcal/mol
-        -analytic -2.5572e+002 -2.2155e-002 -5.9298e+004 8.9284e+001 -9.2521e+002
-#       -Range: 0-300
-
-# 2-Hydroxynonanoic, C9H18O3
-        + 4.5000 CH3COOH  =  C9H18O3  + 3.0000 O2
-        -llnl_gamma           3.0
-        log_k    -875.5516
-        -delta_h +198.020 kcal/mol
-        -analytic -1.1226e+002 -3.7272e-003 -6.9576e+004 4.0711e+001 8.3790e+005
-#       -Range: 0-300
-
-# 2-Hydroxyoctanoate, C8H15O3-
-      + 4.0000 CH3COOH  =  C8H15O3-  + 2.5000 O2  + 1.0000 H+
-        -llnl_gamma           4.0
-        log_k    -3.7383
-        -delta_h +192.570 kcal/mol
-        -analytic 6.7477e+001 1.2723e-002 -6.7802e+004 -2.4249e+001 1.1992e+006
-#       -Range: 0-300
-
-# 2-Hydroxyoctanoic, C8H16O3
-        + 4.0000 CH3COOH  =  C8H16O3  + 2.5000 O2
-        -llnl_gamma           3.0
-        log_k    -766.8885
-        -delta_h +192.350 kcal/mol
-        -analytic 1.8003e+002 3.4449e-002 -7.4099e+004 -6.4322e+001 1.6435e+006
-#       -Range: 0-300
-
-# 2-Hydroxypentanoate, C5H9O3-
-      + 1.0000 C4H9COOH + 0.5000 O2  =  C5H9O3-  + 1.0000 H+
-        -llnl_gamma           4.0
-        log_k    -3.5918
-        -delta_h +175.770 kcal/mol
-        -analytic -3.4964e+001 -2.4619e-002 8.6213e+003 1.4743e+001 1.3454e+002
-#       -Range: 0-300
-
-# 2-Hydroxypentanoic, C5H10O3
-        + 1.0000 C4H9COOH + 0.5000 O2  =  C5H10O3
-        -llnl_gamma           3.0
-        log_k    -440.8552
-        -delta_h +175.340 kcal/mol
-        -analytic -4.8323e+001 -1.0534e-002 1.1616e+004 1.6913e+001 -2.3478e+005
-#       -Range: 0-300
-
-# 2-Octanone, C8H16O
-#       + 8.0000 CH3COCH3  =  C8H16O  + 2.5000 O2
-#	does not balance
-#        -llnl_gamma           3.0
-#        log_k    -2505.4468
-#        -delta_h +90.560 kcal/mol
-#        -analytic 3.9776e+002 7.5718e-002 -7.4592e+004 -1.4798e+002 2.2610e+006
-#       -Range: 0-300
-
-# 2-Pentanone, C5H10O
-#       + 5.0000 CH3COCH3  =  C5H10O  + 1.0000 O2
-#	does not balance
-#        -llnl_gamma           3.0
-#        log_k    -1527.6549
-#        -delta_h +73.460 kcal/mol
-#       -analytic 2.2603e+002 3.9343e-002 -3.3782e+004 -8.3253e+001 1.1722e+006
-#       -Range: 0-300
-
-# Acetaldehyde, CH3CHO
-        + 1.0000 CH3COOH  =  CH3CHO  + 0.5000 O2
-        -llnl_gamma           3.0
-        log_k    -188.3673
-        -delta_h +50.380 kcal/mol
-        -analytic 2.3139e+001 9.8759e-003 -1.4924e+004 -9.4191e+000 8.0783e+004
-#       -Range: 0-300
-
-# Acetamide, CH3CONH2
-      + 1.0000 NH3 + 1.0000 CH3COOH  =  CH3CONH2  + 1.0000 H2O
-        -llnl_gamma           3.0
-        log_k    +4.6947
-        -delta_h +77.290 kcal/mol
-        -analytic 2.4852e+001 5.3426e-003 1.3023e+003 -1.0554e+001 2.0315e+001
-#       -Range: 0-300
-
-# CH3COCH3, CH3COCH3
-      + 3.0000 HCO3- + 3.0000 H+  =  CH3COCH3  + 4.0000 O2
-        -llnl_gamma           3.0
-        log_k    -291.8554
-        -delta_h +61.720 kcal/mol
-        -analytic -2.5990E+03 -4.4302E-01 -5.7126E+02 9.8637E+02 -1.6901E-01
-#       -Range: 0-300
-
-# Adipate, C6H8O4-2
-    + 3.0000 CH3COOH  =  C6H8O4-2  + 2.0000 H+  + 1.0000 H2O  + 0.5000 O2
-        -llnl_gamma           4.0
-        log_k    -9.8223
-        -delta_h +227.780 kcal/mol
-        -analytic -1.6044e+002 -7.4583e-002 -9.1669e+003 6.5454e+001 -1.4299e+002
-#       -Range: 0-300
-
-# Adipic_acid, C6H10O4
-      + 3.0000 CH3COOH  =  C6H10O4  + 1.0000 H2O  + 0.5000 O2
-        -llnl_gamma           3.0
-        log_k    -467.5962
-        -delta_h +229.750 kcal/mol
-        -analytic -4.7527e+001 -1.3717e-002 -1.0191e+004 1.7857e+001 -1.5900e+002
-#       -Range: 0-300
-
-# Alanine, C3H7NO2
-  + 1.0000 NH3 + 3.0000 HCO3- + 3.0000 H+  =  C3H7NO2  + 1.0000 H2O  + 3.0000 O2
-        -llnl_gamma           3.0
-        log_k    -215.2132
-        -delta_h +132.130 kcal/mol
-        -analytic -1.8686E+03 -3.1237E-01 -5.4608E+02 7.0646E+02 -8.7774E-03
-#       -Range 0-300
-
-# Alanylglycine, C5H10N2O3
-    + 2.5000 C2H5NO2  =  C5H10N2O3  + 0.7500 O2  + 0.5000 H2O  + 0.5000 NH3
-        -llnl_gamma           3.0
-        log_k    -326.317
-        -delta_h +186.110 kcal/mol
-        -analytic 1.4154e+001 1.2917e-002 -2.0305e+004 -5.2689e+000 6.4481e+005
-#       -Range: 0-300
-
-# Asparagine, C4H8N2O3
-        + 2.0000 C2H5NO2  =  C4H8N2O3  + 1.0000 H2O
-        -llnl_gamma           3.0
-        log_k    +5.9386
-        -delta_h +186.660 kcal/mol
-        -analytic -1.7915e+001 8.7354e-004 2.1119e+003 6.1432e+000 1.1658e+005
-#       -Range: 0-300
-
-# Aspartic_acid, C4H7NO4
-        + 2.0000 C2H5NO2  =  C4H7NO4  + 1.0000 NH3
-        -llnl_gamma           3.0
-        log_k    +1.1340
-        -delta_h +226.370 kcal/mol
-        -analytic -1.6456e+001 1.7980e-003 2.4086e+002 6.0721e+000 1.0866e+005
-#       -Range: 0-300
-
-# Azelaic_acid, C9H16O4
-      + 4.5000 CH3COOH  =  C9H16O4  + 2.0000 O2  + 1.0000 H2O
-        -llnl_gamma           3.0
-        log_k    -795.8139
-        -delta_h +240.700 kcal/mol
-        -analytic 2.0346e+002 2.5843e-002 -6.2187e+004 -7.1175e+001 1.4838e+006
-#       -Range: 0-300
-
-# Azelate, C9H14O4-2
-    + 4.5000 CH3COOH  =  C9H14O4-2  + 2.0000 H+  + 2.0000 O2  + 1.0000 H2O
-        -llnl_gamma           4.0
-        log_k    -9.9176
-        -delta_h +241.660 kcal/mol
-        -analytic -2.5031e+002 -7.0995e-002 -3.9050e+004 9.5249e+001 -6.0927e+002
-#       -Range: 0-300
-
-# Ba(Ala)+, Ba(C3H6NO2)+
-      + 1.0000 Ba+2 + 1.0000 C3H7NO2  =  Ba(C3H6NO2)+  + 1.0000 H+
-        -llnl_gamma         3.0           
-        log_k    -9.3949
-        -delta_h +243.703 kcal/mol
-        -analytic -1.9975e+001 5.8683e-003 -3.7242e+003 7.5785e+000 2.2969e+005
-#       -Range: 0-300
-
-# Ba(Ala)2, Ba(C3H6NO2)2
-      + 2.0000 C3H7NO2 + 1.0000 Ba+2  =  Ba(C3H6NO2)2  + 2.0000 H+
-        -llnl_gamma         3.0           
-        log_k    -19.3096
-        -delta_h +359.051 kcal/mol
-        -analytic 1.0973e+002 1.7563e-002 -2.0507e+004 -3.3504e+001 1.5490e+006
-#       -Range: 0-300
-
-# Ba(But)+, Ba(CH3(CH2)2CO2)+
-      + 1.0000 C3H7COOH + 1.0000 Ba+2  =  Ba(CH3(CH2)2CO2)+  + 1.0000 H+
-        -llnl_gamma         3.0           
-        log_k    -4.8378
-        -delta_h +253.285 kcal/mol
-        -analytic -1.6992e+001 3.8062e-003 -1.7104e+003 5.2858e+000 3.2839e+005
-#       -Range: 0-300
-
-# Ba(But)2, Ba(CH3(CH2)2CO2)2
-      + 2.0000 C3H7COOH + 1.0000 Ba+2  =  Ba(CH3(CH2)2CO2)2  + 2.0000 H+
-        -llnl_gamma         3.0           
-        log_k    -9.9857
-        -delta_h +378.066 kcal/mol
-        -analytic -2.9726e+000 1.9119e-003 -9.5963e+003 3.7172e+000 1.3721e+006
-#       -Range: 0-300
-
-# Ba(For)+, Ba(CHO2)+
-      + 1.0000 HCOOH + 1.0000 Ba+2  =  Ba(CHO2)+  + 1.0000 H+
-        -llnl_gamma         3.0           
-        log_k    -2.3727
-        -delta_h +228.918 kcal/mol
-        -analytic 8.0004e-001 1.5487e-003 -2.7467e+002 -1.0939e+000 -4.2863e+000
-#       -Range: 0-300
-
-# Ba(For)2, Ba(CHO2)2
-      + 2.0000 HCOOH + 1.0000 Ba+2  =  Ba(CHO2)2  + 2.0000 H+
-        -llnl_gamma         3.0           
-        log_k    -5.296
-        -delta_h +329.933 kcal/mol
-        -analytic 3.4358e+001 -2.1439e-003 -4.0534e+003 -1.1596e+001 2.9161e+005
-#       -Range: 0-300
-
-# Ba(Gly)+, Ba(C2H4NO2)+
-      + 1.0000 C2H5NO2 + 1.0000 Ba+2  =  Ba(C2H4NO2)+  + 1.0000 H+
-        -llnl_gamma         3.0           
-        log_k    -8.2881
-        -delta_h +235.808 kcal/mol
-        -analytic -4.3238e+000 8.7896e-003 -3.1933e+003 1.1733e+000 1.0974e+005
-#       -Range: 0-300
-
-# Ba(Gly)2, Ba(C2H4NO2)2
-      + 2.0000 C2H5NO2 + 1.0000 Ba+2  =  Ba(C2H4NO2)2  + 2.0000 H+
-        -llnl_gamma         3.0           
-        log_k    -17.1868
-        -delta_h +343.302 kcal/mol
-        -analytic 3.6958e+001 8.4550e-003 -1.2694e+004 -9.4136e+000 8.1935e+005
-#       -Range: 0-300
-
-# Ba(Glyc)+, Ba(CH3OCO2)+
-      + 1.0000 C2H4O3 + 1.0000 Ba+2  =  Ba(CH3OCO2)+  + 1.0000 H+
-        -llnl_gamma         3.0           
-        log_k    -2.8338
-        -delta_h +282.924 kcal/mol
-        -analytic -1.6504e+001 4.4210e-004 -4.2741e+002 5.3311e+000 1.5913e+005
-#       -Range: 0-300
-
-# Ba(Glyc)2, Ba(CH3OCO2)2
-      + 2.0000 C2H4O3 + 1.0000 Ba+2  =  Ba(CH3OCO2)2  + 2.0000 H+
-        -llnl_gamma         3.0           
-        log_k    -5.9674
-        -delta_h +436.833 kcal/mol
-        -analytic 5.7805e+000 -1.9337e-003 -5.5632e+003 -3.9310e-001 7.5344e+005
-#       -Range: 0-300
-
-# Ba(Lac)+, Ba(CH3CH2OCO2)+
-      + 1.0000 C3H6O3 + 1.0000 Ba+2  =  Ba(CH3CH2OCO2)+  + 1.0000 H+
-        -llnl_gamma         3.0           
-        log_k    -3.223
-        -delta_h +291.416 kcal/mol
-        -analytic -1.3618e+001 2.4575e-003 -1.0433e+003 4.2488e+000 2.3666e+005
-#       -Range: 0-300
-
-# Ba(Lac)2, Ba(CH3CH2OCO2)2
-      + 2.0000 C3H6O3 + 1.0000 Ba+2  =  Ba(CH3CH2OCO2)2  + 2.0000 H+
-        -llnl_gamma         3.0           
-        log_k    -6.6762
-        -delta_h +453.654 kcal/mol
-        -analytic 1.1971e+001 8.0125e-004 -7.9857e+003 -1.7124e+000 1.0808e+006
-#       -Range: 0-300
-
-# Ba(Pent)+, Ba(CH3(CH2)3CO2)+
-      + 1.0000 C4H9COOH + 1.0000 Ba+2  =  Ba(CH3(CH2)3CO2)+  + 1.0000 H+
-        -llnl_gamma         3.0           
-        log_k    -5.0673
-        -delta_h +259.492 kcal/mol
-        -analytic -3.4714e+001 4.4831e-003 -2.0568e+003 1.1920e+001 5.1000e+005
-#       -Range: 0-300
-
-# Ba(Pent)2, Ba(CH3(CH2)3CO2)2
-      + 2.0000 C4H9COOH + 1.0000 Ba+2  =  Ba(CH3(CH2)3CO2)2  + 2.0000 H+
-        -llnl_gamma         3.0           
-        log_k    -10.4241
-        -delta_h +389.909 kcal/mol
-        -analytic -3.2583e+001 3.5113e-003 -1.2204e+004 1.6052e+001 1.9881e+006
-#       -Range: 0-300
-
-# Ba(Prop)+, Ba(CH3CH2CO2)+
-      + 1.0000 C2H5COOH + 1.0000 Ba+2  =  Ba(CH3CH2CO2)+  + 1.0000 H+
-        -llnl_gamma         3.0           
-        log_k    -4.7462
-        -delta_h +248.190 kcal/mol
-        -analytic -5.3032e+000 4.7638e-003 -2.1690e+003 1.1454e+000 3.1960e+005
-#       -Range: 0-300
-
-# Ba(Prop)2, Ba(CH3CH2CO2)2
-      + 2.0000 C2H5COOH + 1.0000 Ba+2  =  Ba(CH3CH2CO2)2  + 2.0000 H+
-        -llnl_gamma         3.0           
-        log_k    -9.823
-        -delta_h +368.336 kcal/mol
-        -analytic -1.3636e+001 2.7509e-004 -7.6760e+003 6.8362e+000 1.1194e+006
-#       -Range: 0-300
-
-# Benzene, C6H6
-    + 6.0000 HCO3- + 6.0000 H+  =  C6H6  + 3.0000 H2O  + 7.5 O2
-        -llnl_gamma           3.0
-        log_k    -537.502
-        -delta_h -12.23 kcal/mol
-        -analytic -4.7749E+03 -8.0212E-01 -6.4755E+02 1.8097E+03 -7.4941E-01
-#       -Range: 0-300
-
-# Benzoate, C7H5O2-
-    + 3.5000 CH3COOH  =  C7H5O2-  + 4.0000 H2O  + 1.0000 H+  + 0.5000 O2
-        -llnl_gamma           6.0
-        log_k    -4.2001
-        -delta_h +84.990 kcal/mol
-        -analytic -1.6676e+002 -3.8444e-002 -5.4403e+003 6.2663e+001 -8.4843e+001
-#       -Range: 0-300
-
-# Benzoic_acid, C7H6O2
-      + 3.5000 CH3COOH  =  C7H6O2  + 4.0000 H2O  + 0.5000 O2
-        -llnl_gamma           3.0
-        log_k    -534.1773
-        -delta_h +85.070 kcal/mol
-        -analytic 1.5144e+001 3.5834e-003 -1.3334e+004 -5.4195e+000 4.1964e+005
-#       -Range: 0-300
-
-# Butanal, CH3(CH2)2CHO
-      + 1.0000 C2H4 + 1.0000 CH3COOH  =  CH3(CH2)2CHO  + 0.5000 O2
-        -llnl_gamma           3.0
-        log_k    -406.1993
-        -delta_h +61.070 kcal/mol
-        -analytic -1.2090e+001 -8.7356e-004 -9.4627e+003 3.4311e+000 -1.4765e+002
-#       -Range: 0-300
-
-# Butanoate, C3H7COO-
-        + 1.0000 C3H7COOH  =  C3H7COO-  + 1.0000 H+
-        -llnl_gamma           4.0
-        log_k    -4.8085
-        -delta_h +128.630 kcal/mol
-        -analytic -8.2788e+001 -2.9877e-002 1.7558e+003 3.2727e+001 2.7421e+001
-#       -Range: 0-300
-
-# Butanoic_acid, C3H7COOH
-      + 4.0000 HCO3- + 4.0000 H+  =  C3H7COOH  + 5.0000 O2
-        -llnl_gamma           3.0
-        log_k    -358.9446
-        -delta_h +127.950 kcal/mol
-        -analytic -3.1892E+03 -5.4023E-01 -5.9261E+02 1.2095E+03 -3.5739E-01
-#       -Range: 0-300
-
-# Ca(Ala)+, Ca(C3H6NO2)+
-      + 1.0000 Ca+2 + 1.0000 C3H7NO2  =  Ca(C3H6NO2)+  + 1.0000 H+
-        -llnl_gamma         3.0           
-        log_k    -9.1245
-        -delta_h +247.083 kcal/mol
-        -analytic 1.6971e+001 9.5706e-003 -6.1936e+003 -5.4079e+000 4.6397e+005
-#       -Range: 0-300
-
-# Ca(Ala)2, Ca(C3H6NO2)2
-      + 2.0000 C3H7NO2 + 1.0000 Ca+2  =  Ca(C3H6NO2)2  + 2.0000 H+
-        -llnl_gamma         3.0           
-        log_k    -18.8192
-        -delta_h +364.714 kcal/mol
-        -analytic 2.3029e+001 8.5155e-003 -1.5061e+004 -3.5999e+000 1.3386e+006
-#       -Range: 0-300
-
-# Ca(But)+, Ca(CH3(CH2)2CO2)+
-      + 1.0000 Ca+2 + 1.0000 C3H7COOH  =  Ca(CH3(CH2)2CO2)+  + 1.0000 H+
-        -llnl_gamma         3.0           
-        log_k    -4.2976
-        -delta_h +257.034 kcal/mol
-        -analytic -2.5048e+001 1.5166e-003 -1.4808e+003 8.3797e+000 4.0411e+005
-#       -Range: 0-300
-
-# Ca(But)2, Ca(CH3(CH2)2CO2)2
-      + 2.0000 C3H7COOH + 1.0000 Ca+2  =  Ca(CH3(CH2)2CO2)2  + 2.0000 H+
-        -llnl_gamma         3.0           
-        log_k    -8.9955
-        -delta_h +384.411 kcal/mol
-        -analytic 2.0646e+000 5.8047e-003 -9.1382e+003 5.9558e-001 1.4594e+006
-#       -Range: 0-300
-
-# Ca(For)+, Ca(CHO2)+
-      + 1.0000 HCOOH + 1.0000 Ca+2  =  Ca(CHO2)+  + 1.0000 H+
-        -llnl_gamma         3.0           
-        log_k    -2.3229
-        -delta_h +231.998 kcal/mol
-        -analytic 2.9298e+000 9.5453e-004 -6.9686e+002 -1.7506e+000 1.0103e+005
-#       -Range: 0-300
-
-# Ca(For)2, Ca(CHO2)2
-      + 2.0000 HCOOH + 1.0000 Ca+2  =  Ca(CHO2)2  + 2.0000 H+
-        -llnl_gamma         3.0           
-        log_k    -5.2058
-        -delta_h +335.050 kcal/mol
-        -analytic 2.6958e+001 -7.2777e-005 -3.1911e+003 -1.0215e+001 3.4188e+005
-#       -Range: 0-300
-
-# Ca(Gly)+, Ca(C2H4NO2)+
-      + 1.0000 C2H5NO2 + 1.0000 Ca+2  =  Ca(C2H4NO2)+  + 1.0000 H+
-        -llnl_gamma         3.0           
-        log_k    -8.4281
-        -delta_h +238.629 kcal/mol
-        -analytic 9.6784e+000 9.2419e-003 -4.5102e+003 -3.5460e+000 2.7110e+005
-#       -Range: 0-300
-
-# Ca(Gly)2, Ca(C2H4NO2)2
-      + 2.0000 C2H5NO2 + 1.0000 Ca+2  =  Ca(C2H4NO2)2  + 2.0000 H+
-        -llnl_gamma         3.0           
-        log_k    -17.4463
-        -delta_h +347.942 kcal/mol
-        -analytic 4.7335e+001 1.2694e-002 -1.3050e+004 -1.4305e+001 9.4368e+005
-#       -Range: 0-300
-
-# Ca(Glyc)+, Ca(CH3OCO2)+
-      + 1.0000 C2H4O3 + 1.0000 Ca+2  =  Ca(CH3OCO2)+  + 1.0000 H+
-        -llnl_gamma         3.0           
-        log_k    -2.1836
-        -delta_h +285.318 kcal/mol
-        -analytic -6.6096e+000 1.5353e-003 -1.1777e+003 2.0325e+000 2.5764e+005
-#       -Range: 0-300
-
-# Ca(Glyc)2, Ca(CH3OCO2)2
-      + 2.0000 C2H4O3 + 1.0000 Ca+2  =  Ca(CH3OCO2)2  + 2.0000 H+
-        -llnl_gamma         3.0           
-        log_k    -4.777
-        -delta_h +441.481 kcal/mol
-        -analytic 1.5520e+001 2.3781e-003 -5.6732e+003 -4.6723e+000 8.5347e+005
-#       -Range: 0-300
-
-# Ca(Lac)+, Ca(CH3CH2OCO2)+
-      + 1.0000 C3H6O3 + 1.0000 Ca+2  =  Ca(CH3CH2OCO2)+  + 1.0000 H+
-        -llnl_gamma         3.0           
-        log_k    -2.4431
-        -delta_h +294.436 kcal/mol
-        -analytic -1.3975e+001 1.7379e-003 -1.2135e+003 4.6597e+000 3.1702e+005
-#       -Range: 0-300
-
-# Ca(Lac)2, Ca(CH3CH2OCO2)2
-      + 2.0000 C3H6O3 + 1.0000 Ca+2  =  Ca(CH3CH2OCO2)2  + 2.0000 H+
-        -llnl_gamma         3.0           
-        log_k    -5.2461
-        -delta_h +459.217 kcal/mol
-        -analytic -1.6205e+001 -2.3672e-004 -5.8180e+003 7.5258e+000 1.0619e+006
-#       -Range: 0-300
-
-# Ca(Pent)+, Ca(CH3(CH2)3CO2)+
-      + 1.0000 C4H9COOH + 1.0000 Ca+2  =  Ca(CH3(CH2)3CO2)+  + 1.0000 H+
-        -llnl_gamma         3.0           
-        log_k    -4.5674
-        -delta_h +263.187 kcal/mol
-        -analytic -3.1543e+001 3.4804e-003 -2.5576e+003 1.1076e+001 6.3392e+005
-#       -Range: 0-300
-
-# Ca(Pent)2, Ca(CH3(CH2)3CO2)2
-      + 2.0000 C4H9COOH + 1.0000 Ca+2  =  Ca(CH3(CH2)3CO2)2  + 2.0000 H+
-        -llnl_gamma         3.0           
-        log_k    -9.5042
-        -delta_h +396.159 kcal/mol
-        -analytic -3.4318e+001 6.3122e-003 -1.1437e+004 1.5421e+001 2.0603e+006
-#       -Range: 0-300
-
-# Ca(Prop)+, Ca(CH3CH2CO2)+
-      + 1.0000 C2H5COOH + 1.0000 Ca+2  =  Ca(CH3CH2CO2)+  + 1.0000 H+
-        -llnl_gamma         3.0           
-        log_k    -4.2163
-        -delta_h +251.925 kcal/mol
-        -analytic -1.1303e+001 2.9020e-003 -2.0209e+003 3.4533e+000 3.9745e+005
-#       -Range: 0-300
-
-# Ca(Prop)2, Ca(CH3CH2CO2)2
-      + 2.0000 C2H5COOH + 1.0000 Ca+2  =  Ca(CH3CH2CO2)2  + 2.0000 H+
-        -llnl_gamma         3.0           
-        log_k    -8.8533
-        -delta_h +374.653 kcal/mol
-        -analytic -2.1746e+001 2.3077e-003 -6.4906e+003 8.4496e+000 1.1644e+006
-#       -Range: 0-300
-
-# Cd(Ala)+, Cd(C3H6NO2)+
-      + 1.0000 Cd+2 + 1.0000 C3H7NO2  =  Cd(C3H6NO2)+  + 1.0000 H+
-        -llnl_gamma         3.0           
-        log_k    -5.3348
-        -delta_h +141.016 kcal/mol
-        -analytic -1.0583e+001 3.9676e-003 -4.0210e+003 5.0485e+000 4.5101e+005
-#       -Range: 0-300
-
-# Cd(Ala)2, Cd(C3H6NO2)2
-      + 2.0000 C3H7NO2 + 1.0000 Cd+2  =  Cd(C3H6NO2)2  + 2.0000 H+
-        -llnl_gamma         3.0           
-        log_k    -11.8894
-        -delta_h +263.420 kcal/mol
-        -analytic 2.5164e+001 8.5032e-003 -1.3671e+004 -4.0957e+000 1.4600e+006
-#       -Range: 0-300
-
-# Cd(But)+, Cd(CH3(CH2)2CO2)+
-      + 1.0000 Cd+2 + 1.0000 C3H7COOH  =  Cd(CH3(CH2)2CO2)+  + 1.0000 H+
-        -llnl_gamma         3.0           
-        log_k    -3.2875
-        -delta_h +147.174 kcal/mol
-        -analytic -2.4575e+001 -8.5197e-006 -1.6709e+003 8.7040e+000 4.7765e+005
-#       -Range: 0-300
-
-# Cd(But)2, Cd(CH3(CH2)2CO2)2
-      + 2.0000 C3H7COOH + 1.0000 Cd+2  =  Cd(CH3(CH2)2CO2)2  + 2.0000 H+
-        -llnl_gamma         3.0           
-        log_k    -6.976
-        -delta_h +276.419 kcal/mol
-        -analytic -5.3701e+000 4.5291e-003 -8.6471e+003 3.5125e+000 1.5458e+006
-#       -Range: 0-300
-
-# Cd(For)+, Cd(CHO2)+
-      + 1.0000 HCOOH + 1.0000 Cd+2  =  Cd(CHO2)+  + 1.0000 H+
-        -llnl_gamma         3.0           
-        log_k    -1.9131
-        -delta_h +121.320 kcal/mol
-        -analytic -5.5574e-001 -1.0359e-003 -8.1506e+002 -3.4199e-002 1.5786e+005
-#       -Range: 0-300
-
-# Cd(For)2, Cd(CHO2)2
-      + 2.0000 HCOOH + 1.0000 Cd+2  =  Cd(CHO2)2  + 2.0000 H+
-        -llnl_gamma         3.0           
-        log_k    -3.6658
-        -delta_h +226.403 kcal/mol
-        -analytic 2.2826e+000 -3.7353e-003 -1.8618e+003 -1.1085e+000 3.7009e+005
-#       -Range: 0-300
-
-# Cd(Gly)+, Cd(C2H4NO2)+
-      + 1.0000 C2H5NO2 + 1.0000 Cd+2  =  Cd(C2H4NO2)+  + 1.0000 H+
-        -llnl_gamma         3.0           
-        log_k    -5.0885
-        -delta_h +132.088 kcal/mol
-        -analytic -1.0697e+001 4.7244e-003 -2.8241e+003 4.2651e+000 2.7816e+005
-#       -Range: 0-300
-
-# Cd(Gly)2, Cd(C2H4NO2)2
-      + 2.0000 C2H5NO2 + 1.0000 Cd+2  =  Cd(C2H4NO2)2  + 2.0000 H+
-        -llnl_gamma         3.0           
-        log_k    -11.1564
-        -delta_h +246.607 kcal/mol
-        -analytic 1.7236e+001 8.4272e-003 -9.8265e+003 -3.4936e+000 9.5253e+005
-#       -Range: 0-300
-
-# Cd(Glyc)+, Cd(CH3OCO2)+
-      + 1.0000 C2H4O3 + 1.0000 Cd+2  =  Cd(CH3OCO2)+  + 1.0000 H+
-        -llnl_gamma         3.0           
-        log_k    -1.9637
-        -delta_h +174.381 kcal/mol
-        -analytic -2.7570e+000 5.5464e-004 -1.7718e+003 1.1165e+000 3.3942e+005
-#       -Range: 0-300
-
-# Cd(Glyc)2, Cd(CH3OCO2)2
-      + 2.0000 C2H4O3 + 1.0000 Cd+2  =  Cd(CH3OCO2)2  + 2.0000 H+
-        -llnl_gamma         3.0           
-        log_k    -4.3775
-        -delta_h +331.279 kcal/mol
-        -analytic 1.7413e+001 2.4215e-003 -6.1858e+003 -5.1146e+000 9.6988e+005
-#       -Range: 0-300
-
-# Cd(Lac)+, Cd(CH3CH2OCO2)+
-      + 1.0000 C3H6O3 + 1.0000 Cd+2  =  Cd(CH3CH2OCO2)+  + 1.0000 H+
-        -llnl_gamma         3.0           
-        log_k    -2.1631
-        -delta_h +183.519 kcal/mol
-        -analytic -1.3237e+001 2.9922e-004 -1.6309e+003 4.8863e+000 3.8920e+005
-#       -Range: 0-300
-
-# Cd(Lac)2, Cd(CH3CH2OCO2)2
-      + 2.0000 C3H6O3 + 1.0000 Cd+2  =  Cd(CH3CH2OCO2)2  + 2.0000 H+
-        -llnl_gamma         3.0           
-        log_k    -4.736
-        -delta_h +349.085 kcal/mol
-        -analytic -1.7558e+001 -6.8972e-004 -6.1408e+003 8.2844e+000 1.1691e+006
-#       -Range: 0-300
-
-# Cd(Pent)+, Cd(CH3(CH2)3CO2)+
-      + 1.0000 C4H9COOH + 1.0000 Cd+2  =  Cd(CH3(CH2)3CO2)+  + 1.0000 H+
-        -llnl_gamma         3.0           
-        log_k    -3.237
-        -delta_h +153.764 kcal/mol
-        -analytic -1.4232e+001 4.3507e-003 -3.5842e+003 5.3294e+000 7.6047e+005
-#       -Range: 0-300
-
-# Cd(Pent)2, Cd(CH3(CH2)3CO2)2
-      + 2.0000 C4H9COOH + 1.0000 Cd+2  =  Cd(CH3(CH2)3CO2)2  + 2.0000 H+
-        -llnl_gamma         3.0           
-        log_k    -7.0742
-        -delta_h +288.726 kcal/mol
-        -analytic -3.1302e+001 6.5168e-003 -1.1405e+004 1.4573e+001 2.1801e+006
-#       -Range: 0-300
-
-# Cd(Prop)+, Cd(CH3CH2CO2)+
-      + 1.0000 C2H5COOH + 1.0000 Cd+2  =  Cd(CH3CH2CO2)+  + 1.0000 H+
-        -llnl_gamma         3.0           
-        log_k    -3.0068
-        -delta_h +142.338 kcal/mol
-        -analytic -1.1700e+001 1.3228e-003 -2.0826e+003 4.0674e+000 4.6555e+005
-#       -Range: 0-300
-
-# Cd(Prop)2, Cd(CH3CH2CO2)2
-      + 2.0000 C2H5COOH + 1.0000 Cd+2  =  Cd(CH3CH2CO2)2  + 2.0000 H+
-        -llnl_gamma         3.0           
-        log_k    -6.5531
-        -delta_h +267.043 kcal/mol
-        -analytic -2.7887e+001 1.1740e-003 -6.0022e+003 1.0916e+001 1.2569e+006
-#       -Range: 0-300
-
-# Co(Ala)+, Co(C3H6NO2)+
-      + 1.0000 Co+2 + 1.0000 C3H7NO2  =  Co(C3H6NO2)+  + 1.0000 H+
-        -llnl_gamma         3.0           
-        log_k    -5.6449
-        -delta_h +136.245 kcal/mol
-        -analytic -6.6326e+000 4.2270e-003 -4.1512e+003 3.5761e+000 4.2801e+005
-#       -Range: 0-300
-
-# Co(Ala)2, Co(C3H6NO2)2
-      + 2.0000 C3H7NO2 + 1.0000 Co+2  =  Co(C3H6NO2)2  + 2.0000 H+
-        -llnl_gamma         3.0           
-        log_k    -12.3196
-        -delta_h +259.272 kcal/mol
-        -analytic 3.7901e+001 1.0752e-002 -1.3519e+004 -9.4658e+000 1.3658e+006
-#       -Range: 0-300
-
-# Co(But)+, Co(CH3(CH2)2CO2)+
-      + 1.0000 Co+2 + 1.0000 C3H7COOH  =  Co(CH3(CH2)2CO2)+  + 1.0000 H+
-        -llnl_gamma         3.0           
-        log_k    -3.0977
-        -delta_h +144.234 kcal/mol
-        -analytic -1.2926e+001 1.1374e-003 -1.9544e+003 4.2567e+000 4.9139e+005
-#       -Range: 0-300
-
-# Co(But)2, Co(CH3(CH2)2CO2)2
-      + 2.0000 C3H7COOH + 1.0000 Co+2  =  Co(CH3(CH2)2CO2)2  + 2.0000 H+
-        -llnl_gamma         3.0           
-        log_k    -6.806
-        -delta_h +274.655 kcal/mol
-        -analytic -1.7789e+001 3.3292e-003 -6.6509e+003 6.8084e+000 1.3765e+006
-#       -Range: 0-300
-
-# Co(For)+, Co(CHO2)+
-      + 1.0000 HCOOH + 1.0000 Co+2  =  Co(CHO2)+  + 1.0000 H+
-        -llnl_gamma         3.0           
-        log_k    -1.8934
-        -delta_h +118.148 kcal/mol
-        -analytic 3.4604e+000 -7.0163e-004 -6.4686e+002 -1.8241e+000 1.3725e+005
-#       -Range: 0-300
-
-# Co(For)2, Co(CHO2)2
-      + 2.0000 HCOOH + 1.0000 Co+2  =  Co(CHO2)2  + 2.0000 H+
-        -llnl_gamma         3.0           
-        log_k    -4.4259
-        -delta_h +223.371 kcal/mol
-        -analytic 4.6480e+000 -2.8123e-003 -9.5823e+002 -3.1486e+000 2.4710e+005
-#       -Range: 0-300
-
-# Co(Gly)+, Co(C2H4NO2)+
-      + 1.0000 C2H5NO2 + 1.0000 Co+2  =  Co(C2H4NO2)+  + 1.0000 H+
-        -llnl_gamma         3.0           
-        log_k    -4.7081
-        -delta_h +129.082 kcal/mol
-        -analytic -6.1033e+000 4.7861e-003 -2.7304e+003 2.4628e+000 2.7041e+005
-#       -Range: 0-300
-
-# Co(Gly)2, Co(C2H4NO2)2
-      + 2.0000 C2H5NO2 + 1.0000 Co+2  =  Co(C2H4NO2)2  + 2.0000 H+
-        -llnl_gamma         3.0           
-        log_k    -10.4666
-        -delta_h +243.427 kcal/mol
-        -analytic 3.7958e+001 1.1767e-002 -9.8791e+003 -1.1599e+001 8.8179e+005
-#       -Range: 0-300
-
-# Co(Glyc)+, Co(CH3OCO2)+
-      + 1.0000 C2H4O3 + 1.0000 Co+2  =  Co(CH3OCO2)+  + 1.0000 H+
-        -llnl_gamma         3.0           
-        log_k    -1.8538
-        -delta_h +171.331 kcal/mol
-        -analytic -5.3556e+000 -1.8875e-004 -1.2450e+003 1.7558e+000 3.0214e+005
-#       -Range: 0-300
-
-# Co(Glyc)2, Co(CH3OCO2)2
-      + 2.0000 C2H4O3 + 1.0000 Co+2  =  Co(CH3OCO2)2  + 2.0000 H+
-        -llnl_gamma         3.0           
-        log_k    -4.1774
-        -delta_h +329.556 kcal/mol
-        -analytic 2.1760e+000 8.7672e-004 -4.0049e+003 -8.2381e-001 7.8900e+005
-#       -Range: 0-300
-
-# Co(Lac)+, Co(CH3CH2OCO2)+
-      + 1.0000 C3H6O3 + 1.0000 Co+2  =  Co(CH3CH2OCO2)+  + 1.0000 H+
-        -llnl_gamma         3.0           
-        log_k    -2.5032
-        -delta_h +179.856 kcal/mol
-        -analytic -8.0185e+000 4.8796e-004 -1.7264e+003 2.7704e+000 3.8387e+005
-#       -Range: 0-300
-
-# Co(Lac)2, Co(CH3CH2OCO2)2
-      + 2.0000 C3H6O3 + 1.0000 Co+2  =  Co(CH3CH2OCO2)2  + 2.0000 H+
-        -llnl_gamma         3.0           
-        log_k    -5.2359
-        -delta_h +346.408 kcal/mol
-        -analytic 2.9324e+000 2.8527e-003 -6.1528e+003 -3.0383e-001 1.1020e+006
-#       -Range: 0-300
-
-# Co(Pent)+, Co(CH3(CH2)3CO2)+
-      + 1.0000 C4H9COOH + 1.0000 Co+2  =  Co(CH3(CH2)3CO2)+  + 1.0000 H+
-        -llnl_gamma         3.0           
-        log_k    -3.1571
-        -delta_h +150.673 kcal/mol
-        -analytic -2.2797e+001 2.4832e-003 -2.8121e+003 8.2127e+000 7.1396e+005
-#       -Range: 0-300
-
-# Co(Pent)2, Co(CH3(CH2)3CO2)2
-      + 2.0000 C4H9COOH + 1.0000 Co+2  =  Co(CH3(CH2)3CO2)2  + 2.0000 H+
-        -llnl_gamma         3.0           
-        log_k    -6.924
-        -delta_h +286.935 kcal/mol
-        -analytic -3.2956e+001 6.8817e-003 -1.0002e+004 1.3976e+001 2.0436e+006
-#       -Range: 0-300
-
-# Co(Prop)+, Co(CH3CH2CO2)+
-      + 1.0000 C2H5COOH + 1.0000 Co+2  =  Co(CH3CH2CO2)+  + 1.0000 H+
-        -llnl_gamma         3.0           
-        log_k    -3.5866
-        -delta_h +138.347 kcal/mol
-        -analytic -5.0563e+000 1.9295e-003 -2.2644e+003 1.3628e+000 4.5635e+005
-#       -Range: 0-300
-
-# Co(Prop)2, Co(CH3CH2CO2)2
-      + 2.0000 C2H5COOH + 1.0000 Co+2  =  Co(CH3CH2CO2)2  + 2.0000 H+
-        -llnl_gamma         3.0           
-        log_k    -7.6929
-        -delta_h +263.492 kcal/mol
-        -analytic -1.4853e+001 3.7021e-003 -5.7739e+003 4.9977e+000 1.1637e+006
-#       -Range: 0-300
-
-# Cu(Ala)+, Cu(C3H6NO2)+
-      + 1.0000 Cu+2 + 1.0000 C3H7NO2  =  Cu(C3H6NO2)+  + 1.0000 H+
-        -llnl_gamma         3.0           
-        log_k    -1.8545
-        -delta_h +109.970 kcal/mol
-        -analytic -1.1698e+001 4.4099e-003 -2.4550e+003 5.1251e+000 3.6414e+005
-#       -Range: 0-300
-
-# Cu(Ala)2, Cu(C3H6NO2)2
-      + 2.0000 C3H7NO2 + 1.0000 Cu+2  =  Cu(C3H6NO2)2  + 2.0000 H+
-        -llnl_gamma         3.0           
-        log_k    -5.3297
-        -delta_h +237.360 kcal/mol
-        -analytic -1.2813e+001 3.4309e-003 -8.8197e+003 9.0075e+000 1.2248e+006
-#       -Range: 0-300
-
-# Cu(But)+, Cu(CH3(CH2)2CO2)+
-      + 1.0000 Cu+2 + 1.0000 C3H7COOH  =  Cu(CH3(CH2)2CO2)+  + 1.0000 H+
-        -llnl_gamma         3.0           
-        log_k    -2.6982
-        -delta_h +114.768 kcal/mol
-        -analytic 1.9946e+000 3.2893e-003 -2.6114e+003 -1.1028e+000 5.1836e+005
-#       -Range: 0-300
-
-# Cu(But)2, Cu(CH3(CH2)2CO2)2
-      + 2.0000 C3H7COOH + 1.0000 Cu+2  =  Cu(CH3(CH2)2CO2)2  + 2.0000 H+
-        -llnl_gamma         3.0           
-        log_k    -6.0656
-        -delta_h +245.176 kcal/mol
-        -analytic -2.8831e+001 1.5210e-003 -6.1416e+003 1.1151e+001 1.3647e+006
-#       -Range: 0-300
-
-# Cu(For)+, CuCHO2+
-      + 1.0000 HCOOH + 1.0000 Cu+2  =  CuCHO2+  + 1.0000 H+
-        -llnl_gamma         3.0           
-        log_k    -1.7731
-        -delta_h +88.300 kcal/mol
-        -analytic 1.8727e+000 -1.0020e-003 -5.0154e+002 -1.1966e+000 1.1576e+005
-#       -Range: 0-300
-
-# Cu(For)2, Cu(CHO2)2
-      + 2.0000 HCOOH + 1.0000 Cu+2  =  Cu(CHO2)2  + 2.0000 H+
-        -llnl_gamma         3.0           
-        log_k    -4.206
-        -delta_h +193.183 kcal/mol
-        -analytic 7.4586e+000 -2.6644e-003 -1.3786e+003 -3.7935e+000 2.8017e+005
-#       -Range: 0-300
-
-# Cu(Gly)+, Cu(C2H4NO2)+
-      + 1.0000 C2H5NO2 + 1.0000 Cu+2  =  Cu(C2H4NO2)+  + 1.0000 H+
-        -llnl_gamma         3.0           
-        log_k    -1.208
-        -delta_h +102.408 kcal/mol
-        -analytic -1.2098e+001 4.5923e-003 -1.3603e+003 4.7714e+000 2.0346e+005
-#       -Range: 0-300
-
-# Cu(Gly)2, Cu(C2H4NO2)2
-      + 2.0000 C2H5NO2 + 1.0000 Cu+2  =  Cu(C2H4NO2)2  + 2.0000 H+
-        -llnl_gamma         3.0           
-        log_k    -3.7266
-        -delta_h +221.770 kcal/mol
-        -analytic -6.9393e+000 5.1196e-003 -5.7575e+003 5.0366e+000 7.6022e+005
-#       -Range: 0-300
-
-# Cu(Glyc)+, Cu(CH3OCO2)+
-      + 1.0000 C2H4O3 + 1.0000 Cu+2  =  Cu(CH3OCO2)+  + 1.0000 H+
-        -llnl_gamma         3.0           
-        log_k    -0.9434
-        -delta_h +142.561 kcal/mol
-        -analytic -8.4029e+000 -5.9451e-004 -7.5383e+002 2.8746e+000 2.7225e+005
-#       -Range: 0-300
-
-# Cu(Glyc)2, Cu(CH3OCO2)2
-      + 2.0000 C2H4O3 + 1.0000 Cu+2  =  Cu(CH3OCO2)2  + 2.0000 H+
-        -llnl_gamma         3.0           
-        log_k    -3.0075
-        -delta_h +300.664 kcal/mol
-        -analytic -9.6849e+000 -1.0687e-003 -3.3286e+003 3.8217e+000 7.7552e+005
-#       -Range: 0-300
-
-# Cu(Lac)+, Cu(CH3CH2OCO2)+
-      + 1.0000 C3H6O3 + 1.0000 Cu+2  =  Cu(CH3CH2OCO2)+  + 1.0000 H+
-        -llnl_gamma         3.0           
-        log_k    -1.3033
-        -delta_h +151.481 kcal/mol
-        -analytic -1.1811e+001 3.4701e-005 -1.0895e+003 4.1370e+000 3.4922e+005
-#       -Range: 0-300
-
-# Cu(Lac)2, Cu(CH3CH2OCO2)2
-      + 2.0000 C3H6O3 + 1.0000 Cu+2  =  Cu(CH3CH2OCO2)2  + 2.0000 H+
-        -llnl_gamma         3.0           
-        log_k    -3.5756
-        -delta_h +318.184 kcal/mol
-        -analytic -9.7842e+000 7.7321e-004 -5.2869e+003 4.6546e+000 1.0864e+006
-#       -Range: 0-300
-
-# Cu(Pent)+, Cu(CH3(CH2)3CO2)+
-      + 1.0000 C4H9COOH + 1.0000 Cu+2  =  Cu(CH3(CH2)3CO2)+  + 1.0000 H+
-        -llnl_gamma         3.0           
-        log_k    -2.7473
-        -delta_h +121.221 kcal/mol
-        -analytic -1.5283e+001 3.6782e-003 -3.0281e+003 5.4906e+000 7.1403e+005
-#       -Range: 0-300
-
-# Cu(Pent)2, Cu(CH3(CH2)3CO2)2
-      + 2.0000 C4H9COOH + 1.0000 Cu+2  =  Cu(CH3(CH2)3CO2)2  + 2.0000 H+
-        -llnl_gamma         3.0           
-        log_k    -6.1741
-        -delta_h +257.470 kcal/mol
-        -analytic -2.9542e+001 7.1204e-003 -1.0296e+004 1.3112e+001 2.0784e+006
-#       -Range: 0-300
-
-# Cu(Prop)+, Cu(CH3CH2CO2)+
-      + 1.0000 C2H5COOH + 1.0000 Cu+2  =  Cu(CH3CH2CO2)+  + 1.0000 H+
-        -llnl_gamma         3.0           
-        log_k    -2.6762
-        -delta_h +109.577 kcal/mol
-        -analytic -1.3220e+001 7.8363e-004 -1.4925e+003 4.3301e+000 4.1063e+005
-#       -Range: 0-300
-
-# Cu(Prop)2, Cu(CH3CH2CO2)2
-      + 2.0000 C2H5COOH + 1.0000 Cu+2  =  Cu(CH3CH2CO2)2  + 2.0000 H+
-        -llnl_gamma         3.0           
-        log_k    -6.0326
-        -delta_h +235.268 kcal/mol
-        -analytic -1.0718e+001 3.9487e-003 -5.8699e+003 3.9089e+000 1.2053e+006
-#       -Range: 0-300
-
-# Decanal, CH3(CH2)8CHO
-      + 4.0000 C2H4 + 1.0000 CH3COOH  =  CH3(CH2)8CHO  + 0.5000 O2
-        -llnl_gamma           3.0
-        log_k    -1058.134
-        -delta_h +95.290 kcal/mol
-        -analytic -7.6767e+001 -2.9579e-002 4.2940e+003 2.8063e+001 6.7027e+001
-#       -Range: 0-300
-
-# Decanoate, C10H19O2-
-      + 5.0000 CH3COOH  =  C10H19O2-  + 4.0000 O2  + 1.0000 H+
-        -llnl_gamma           4.0
-        log_k    -4.9185
-        -delta_h +162.700 kcal/mol
-        -analytic -3.1511e+002 -2.1029e-002 -7.6356e+004 1.0982e+002 -1.1914e+003
-#       -Range: 0-300
-
-# Decanoic_acid, C10H20O2
-        + 5.0000 CH3COOH  =  C10H20O2  + 4.0000 O2
-        -llnl_gamma           3.0
-        log_k    -1010.8207
-        -delta_h +162.200 kcal/mol
-        -analytic 1.9927e+002 4.5966e-002 -1.0812e+005 -7.0739e+001 2.1239e+006
-#       -Range: 0-300
-
-# Diglycine, C4H8N2O3
-        + 2.0000 C2H5NO2  =  C4H8N2O3  + 1.0000 H2O
-        -llnl_gamma           3.0
-        log_k    -2.5863
-        -delta_h +175.640 kcal/mol
-        -analytic -9.6588e+000 2.9406e-003 -1.1504e+003 3.1397e+000 2.0330e+005
-#       -Range: 0-300
-
-# Diketopiperazine, C4H6N2O2
-        + 2.0000 C2H5NO2  =  C4H6N2O2  + 2.0000 H2O
-        -llnl_gamma           3.0
-        log_k    -4.7063
-        -delta_h +99.300 kcal/mol
-        -analytic 3.4352e+000 4.6987e-003 -3.2032e+003 -4.8114e-001 2.1265e+005
-#       -Range: 0-300
-
-# Dodecanoate, C12H23O2-
-      + 6.0000 CH3COOH  =  C12H23O2-  + 5.0000 O2  + 1.0000 H+
-        -llnl_gamma           4.0
-        log_k    -4.9185
-        -delta_h -174.04 kcal/mol
-        -analytic 5.7006e+002 1.0646e-001 -1.5130e+005 -2.0765e+002 3.4121e+006
-#       -Range: 0-300
-
-# Dodecanoic_acid, C12H24O2
-        + 6.0000 CH3COOH  =  C12H24O2  + 5.0000 O2
-        -llnl_gamma           3.0
-        log_k    -1228.1689
-        -delta_h +173.540 kcal/mol
-        -analytic 6.5537e+002 1.1671e-001 -1.5726e+005 -2.3542e+002 3.8794e+006
-#       -Range: 0-300
-
-# Ethanamine, C2H5NH2
-    + 1.0000 NH3 + 2.0000 HCO3- + 2.0000 H+  =  C2H5NH2  + 3.0000 O2
-        -llnl_gamma           3.0
-        log_k    -223.647
-        -delta_h +23.830 kcal/mol
-        -analytic -1.9599E+03 -3.3677E-01 -5.4980E+02 7.4290E+02 -4.9475E-02
-#       -Range: 0-300
-
-# Ethane, C2H6
-    + 1.0000 H2O + 2.0000 HCO3- + 2.0000 H+  =  C2H6  + 3.5000 O2
-        -llnl_gamma           3.0
-        log_k    -254.5034
-        -delta_h +24.650 kcal/mol
-        -analytic -2.2475E+03 -3.8473E-01 -5.6009E+02 8.5243E+02 -1.2340E-01
-#       -Range: 0-300
-
-# Ethanol, C2H5OH
-    + 1.0000 H2O + 2.0000 HCO3- + 2.0000 H+  =  C2H5OH  + 3.0000 O2
-        -llnl_gamma           3.0
-        log_k    -224.1415
-        -delta_h +68.650 kcal/mol
-        -analytic -1.9805E+03 -3.3932E-01 -5.5095E+02 7.5133E+02 -5.5268E-02
-#       -Range: 0-300
-
-# Ethyne, C2H2
-    + 2.0000 HCO3- + 2.0000 H+  =  C2H2  + 1.0000 H2O  + 2.5000 O2
-        -llnl_gamma           3.0
-        log_k    -209.3843
-        -delta_h -50.7 kcal/mol
-        -analytic -1.8747E+03 -3.1966E-01 -5.4744E+02 7.1215E+02 -3.1389E-02
-#       -Range: 0-300
-
-# Ethylacetate, CH3COOCH2CH3
-        + 1.0000 C2H4 + 1.0000 CH3COOH  =  CH3COOCH2CH3
-        -llnl_gamma           3.0
-        log_k    +2.9247
-        -delta_h +116.840 kcal/mol
-        -analytic -1.2558e+001 -3.4591e-003 2.2166e+003 3.6667e+000 3.4592e+001
-#       -Range: 0-300
-
-# Ethylbenzene, C6H5C2H5
-#      + 4.0000 C6H6 + 3.0000 H2O  =  C6H5C2H5  + 1.5000 O2
-#	does not balance
-#        -llnl_gamma           3.0
-#        log_k    -2256.5242
-#        -delta_h +2.500 kcal/mol
-#        -analytic 2.7546e+002 5.0556e-002 -4.5964e+004 -1.0201e+002 8.4857e+005
-#       -Range: 0-300
-
-# Eu(Ala)+, Eu(C3H6NO2)+
-      + 1.0000 Eu+2 + 1.0000 C3H7NO2  =  Eu(C3H6NO2)+  + 1.0000 H+
-        -llnl_gamma         3.0           
-        log_k    -9.2139
-        -delta_h +242.060 kcal/mol
-        -analytic 1.4058e+001 1.0581e-002 -6.6420e+003 -4.0654e+000 5.2699e+005
-#       -Range: 0-300
-
-# Eu(Ala)2, Eu(C3H6NO2)2
-      + 2.0000 C3H7NO2 + 1.0000 Eu+2  =  Eu(C3H6NO2)2  + 2.0000 H+
-        -llnl_gamma         3.0           
-        log_k    -18.7503
-        -delta_h +358.510 kcal/mol
-        -analytic 1.3352e+001 7.6973e-003 -1.7130e+004 1.7787e+000 1.6606e+006
-#       -Range: 0-300
-
-# Eu(But)+, Eu(CH3(CH2)2CO2)+
-      + 1.0000 Eu+2 + 1.0000 C3H7COOH  =  Eu(CH3(CH2)2CO2)+  + 1.0000 H+
-        -llnl_gamma         3.0           
-        log_k    -4.538
-        -delta_h +251.804 kcal/mol
-        -analytic -1.5879e+001 3.8795e-003 -2.7555e+003 5.4947e+000 5.2007e+005
-#       -Range: 0-300
-
-# Eu(But)+2, Eu(CH3(CH2)2CO2)+2
-      + 1.0000 Eu+3 + 1.0000 C3H7COOH  =  Eu(CH3(CH2)2CO2)+2  + 1.0000 H+
-        -llnl_gamma         3.0           
-        log_k    -2.048
-        -delta_h +276.036 kcal/mol
-        -analytic -9.7855e+000 1.8979e-003 -2.3175e+003 3.4425e+000 5.7272e+005
-#       -Range: 0-300
-
-# Eu(But)2, Eu(CH3(CH2)2CO2)2
-      + 2.0000 C3H7COOH + 1.0000 Eu+2  =  Eu(CH3(CH2)2CO2)2  + 2.0000 H+
-        -llnl_gamma         3.0           
-        log_k    -9.5254
-        -delta_h +377.392 kcal/mol
-        -analytic 1.1271e+001 7.7268e-003 -1.2418e+004 -8.4949e-001 1.8391e+006
-#       -Range: 0-300
-
-# Eu(But)2+, Eu(CH3(CH2)2CO2)2+
-      + 2.0000 C3H7COOH + 1.0000 Eu+3  =  Eu(CH3(CH2)2CO2)2+  + 2.0000 H+
-        -llnl_gamma         3.0           
-        log_k    -4.876
-        -delta_h +405.964 kcal/mol
-        -analytic -3.4218e+000 7.6886e-003 -6.2895e+003 1.1718e+000 1.2875e+006
-#       -Range: 0-300
-
-# Eu(For)+, EuCHO2+
-      + 1.0000 HCOOH + 1.0000 Eu+2  =  EuCHO2+  + 1.0000 H+
-        -llnl_gamma         3.0           
-        log_k    -2.353
-        -delta_h +227.054 kcal/mol
-        -analytic -3.3218e+000 9.1062e-004 -1.1082e+003 9.9294e-001 1.7476e+005
-#       -Range: 0-300
-
-# Eu(For)+2, EuCHO2+2
-      + 1.0000 HCOOH + 1.0000 Eu+3  =  EuCHO2+2  + 1.0000 H+
-        -llnl_gamma         3.0           
-        log_k    -0.9632
-        -delta_h +249.786 kcal/mol
-        -analytic 1.3475e+000 -5.3304e-004 -7.1045e+002 -7.9702e-001 1.9639e+005
-#       -Range: 0-300
-
-# Eu(For)2, Eu(CHO2)2
-      + 2.0000 HCOOH + 1.0000 Eu+2  =  Eu(CHO2)2  + 2.0000 H+
-        -llnl_gamma         3.0           
-        log_k    -4.7961
-        -delta_h +329.314 kcal/mol
-        -analytic 2.0204e+001 -4.0598e-004 -5.2985e+003 -5.9131e+000 6.6991e+005
-#       -Range: 0-300
-
-# Eu(For)2+, Eu(CHO2)2+
-      + 2.0000 HCOOH + 1.0000 Eu+3  =  Eu(CHO2)2+  + 2.0000 H+
-        -llnl_gamma         3.0           
-        log_k    -2.7158
-        -delta_h +354.544 kcal/mol
-        -analytic 4.1316e+000 -3.0069e-003 -3.8235e+002 -2.6986e+000 1.7945e+005
-#       -Range: 0-300
-
-# Eu(Gly)+, Eu(C2H4NO2)+
-      + 1.0000 C2H5NO2 + 1.0000 Eu+2  =  Eu(C2H4NO2)+  + 1.0000 H+
-        -llnl_gamma         3.0           
-        log_k    -8.1283
-        -delta_h +234.136 kcal/mol
-        -analytic -1.3352e+001 7.3561e-003 -3.7321e+003 5.0576e+000 2.7090e+005
-#       -Range: 0-300
-
-# Eu(Gly)2, Eu(C2H4NO2)2
-      + 2.0000 C2H5NO2 + 1.0000 Eu+2  =  Eu(C2H4NO2)2  + 2.0000 H+
-        -llnl_gamma         3.0           
-        log_k    -16.5066
-        -delta_h +342.929 kcal/mol
-        -analytic 2.6146e+001 1.0368e-002 -1.4175e+004 -4.8232e+000 1.2226e+006
-#       -Range: 0-300
-
-# Eu(Glyc)+, Eu(CH3OCO2)+
-      + 1.0000 C2H4O3 + 1.0000 Eu+2  =  Eu(CH3OCO2)+  + 1.0000 H+
-        -llnl_gamma         3.0           
-        log_k    -2.5333
-        -delta_h +279.938 kcal/mol
-        -analytic -1.1341e+001 1.8436e-003 -1.7310e+003 4.1823e+000 3.3141e+005
-#       -Range: 0-300
-
-# Eu(Glyc)2, Eu(CH3OCO2)2
-      + 2.0000 C2H4O3 + 1.0000 Eu+2  =  Eu(CH3OCO2)2  + 2.0000 H+
-        -llnl_gamma         3.0           
-        log_k    -5.757
-        -delta_h +433.849 kcal/mol
-        -analytic 2.6027e+000 1.1080e-003 -7.8729e+003 1.8735e+000 1.1647e+006
-#       -Range: 0-300
-
-# Eu(Lac)+, Eu(CH3CH2OCO2)+
-      + 1.0000 C3H6O3 + 1.0000 Eu+2  =  Eu(CH3CH2OCO2)+  + 1.0000 H+
-        -llnl_gamma         3.0           
-        log_k    -2.9328
-        -delta_h +288.803 kcal/mol
-        -analytic -6.8714e+000 3.8415e-003 -2.4462e+003 2.5210e+000 4.2462e+005
-#       -Range: 0-300
-
-# Eu(Lac)2, Eu(CH3CH2OCO2)2
-      + 2.0000 C3H6O3 + 1.0000 Eu+2  =  Eu(CH3CH2OCO2)2  + 2.0000 H+
-        -llnl_gamma         3.0           
-        log_k    -6.0656
-        -delta_h +451.723 kcal/mol
-        -analytic 1.5690e+000 2.8366e-003 -9.6953e+003 3.0359e+000 1.4716e+006
-#       -Range: 0-300
-
-# Eu(Pent)+, Eu(CH3(CH2)3CO2)+
-      + 1.0000 C4H9COOH + 1.0000 Eu+2  =  Eu(CH3(CH2)3CO2)+  + 1.0000 H+
-        -llnl_gamma         3.0           
-        log_k    -4.8569
-        -delta_h +257.888 kcal/mol
-        -analytic -1.8827e+001 6.5719e-003 -3.9749e+003 6.8334e+000 7.5209e+005
-#       -Range: 0-300
-
-# Eu(Pent)+2, Eu(CH3(CH2)3CO2)+2
-      + 1.0000 C4H9COOH + 1.0000 Eu+3  =  Eu(CH3(CH2)3CO2)+2  + 1.0000 H+
-        -llnl_gamma         3.0           
-        log_k    -2.0773
-        -delta_h +282.516 kcal/mol
-        -analytic -3.0633e+001 1.5481e-003 -2.5917e+003 1.1399e+001 7.6469e+005
-#       -Range: 0-300
-
-# Eu(Pent)2+, Eu(CH3(CH2)3CO2)2+
-      + 2.0000 C4H9COOH + 1.0000 Eu+3  =  Eu(CH3(CH2)3CO2)2+  + 2.0000 H+
-        -llnl_gamma         3.0           
-        log_k    -4.9441
-        -delta_h +418.206 kcal/mol
-        -analytic -3.7682e+001 1.0658e-002 -8.0528e+003 1.4565e+001 1.8292e+006
-#       -Range: 0-300
-
-# Eu(Prop)+, Eu(CH3CH2CO2)+
-      + 1.0000 C2H5COOH + 1.0000 Eu+2  =  Eu(CH3CH2CO2)+  + 1.0000 H+
-        -llnl_gamma         3.0           
-        log_k    -4.3262
-        -delta_h +246.872 kcal/mol
-        -analytic -1.9603e+001 2.7407e-003 -2.2921e+003 6.8757e+000 4.5820e+005
-#       -Range: 0-300
-
-# Eu(Prop)+2, Eu(CH3CH2CO2)+2
-      + 1.0000 C2H5COOH + 1.0000 Eu+3  =  Eu(CH3CH2CO2)+2  + 1.0000 H+
-        -llnl_gamma         3.0           
-        log_k    -2.0363
-        -delta_h +270.831 kcal/mol
-        -analytic -1.0272e+001 1.5651e-003 -1.9970e+003 3.5396e+000 5.0897e+005
-#       -Range: 0-300
-
-# Eu(Prop)2, Eu(CH3CH2CO2)2
-      + 2.0000 C2H5COOH + 1.0000 Eu+2  =  Eu(CH3CH2CO2)2  + 2.0000 H+
-        -llnl_gamma         3.0           
-        log_k    -9.3927
-        -delta_h +367.621 kcal/mol
-        -analytic 4.1333e-001 5.9591e-003 -1.0532e+004 2.3781e+000 1.5907e+006
-#       -Range: 0-300
-
-# Eu(Prop)2+, Eu(CH3CH2CO2)2+
-      + 2.0000 C2H5COOH + 1.0000 Eu+3  =  Eu(CH3CH2CO2)2+  + 2.0000 H+
-        -llnl_gamma         3.0           
-        log_k    -4.8628
-        -delta_h +396.115 kcal/mol
-        -analytic -1.7270e+001 4.2004e-003 -4.5560e+003 5.8571e+000 1.0648e+006
-#       -Range: 0-300
-
-# Fe(Ala)+, Fe(C3H6NO2)+
-      + 1.0000 Fe+2 + 1.0000 C3H7NO2  =  Fe(C3H6NO2)+  + 1.0000 H+
-        -llnl_gamma         3.0           
-        log_k    -5.4374
-        -delta_h +145.225 kcal/mol
-        -analytic -6.8881e-001 4.8406e-003 -4.2771e+003 1.2355e+000 4.5422e+005
-#       -Range: 0-300
-
-# Fe(Ala)2, Fe(C3H6NO2)2
-      + 2.0000 C3H7NO2 + 1.0000 Fe+2  =  Fe(C3H6NO2)2  + 2.0000 H+
-        -llnl_gamma         3.0           
-        log_k    -12.0822
-        -delta_h +268.535 kcal/mol
-        -analytic 1.0817e+001 7.0057e-003 -1.1636e+004 -9.2499e-002 1.2704e+006
-#       -Range: 0-300
-
-# Fe(But)+, Fe(CH3(CH2)2CO2)+
-      + 1.0000 Fe+2 + 1.0000 C3H7COOH  =  Fe(CH3(CH2)2CO2)+  + 1.0000 H+
-        -llnl_gamma         3.0           
-        log_k    -3.2003
-        -delta_h +151.642 kcal/mol
-        -analytic -1.1468e+001 1.5002e-003 -2.0030e+003 3.6750e+000 4.8551e+005
-#       -Range: 0-300
-
-# Fe(But)2, Fe(CH3(CH2)2CO2)2
-      + 2.0000 C3H7COOH + 1.0000 Fe+2  =  Fe(CH3(CH2)2CO2)2  + 2.0000 H+
-        -llnl_gamma         3.0           
-        log_k    -6.998
-        -delta_h +281.765 kcal/mol
-        -analytic -2.8364e+001 1.7011e-003 -6.1151e+003 1.0670e+001 1.3334e+006
-#       -Range: 0-300
-
-# Fe(For)+, FeCHO2+
-      + 1.0000 HCOOH + 1.0000 Fe+2  =  FeCHO2+  + 1.0000 H+
-        -llnl_gamma         3.0           
-        log_k    -1.9256
-        -delta_h +125.651 kcal/mol
-        -analytic -4.2844e-001 -1.1907e-003 -4.0278e+002 -4.4791e-001 1.1757e+005
-#       -Range: 0-300
-
-# Fe(For)2, Fe(CHO2)2
-      + 2.0000 HCOOH + 1.0000 Fe+2  =  Fe(CHO2)2  + 2.0000 H+
-        -llnl_gamma         3.0           
-        log_k    -4.4889
-        -delta_h +230.658 kcal/mol
-        -analytic 2.6286e+000 -3.2750e-003 -8.7717e+002 -2.3516e+000 2.3378e+005
-#       -Range: 0-300
-
-# Fe(Gly)+, Fe(C2H4NO2)+
-      + 1.0000 C2H5NO2 + 1.0000 Fe+2  =  Fe(C2H4NO2)+  + 1.0000 H+
-        -llnl_gamma         3.0           
-        log_k    -5.4609
-        -delta_h +134.682 kcal/mol
-        -analytic -1.5456e+001 3.9367e-003 -2.4338e+003 5.8876e+000 2.1566e+005
-#       -Range: 0-300
-
-# Fe(Gly)2, Fe(C2H4NO2)2
-      + 2.0000 C2H5NO2 + 1.0000 Fe+2  =  Fe(C2H4NO2)2  + 2.0000 H+
-        -llnl_gamma         3.0           
-        log_k    -12.0191
-        -delta_h +248.527 kcal/mol
-        -analytic -4.9791e+000 5.5006e-003 -7.9837e+003 3.9747e+000 7.3594e+005
-#       -Range: 0-300
-
-# Fe(Glyc)+, Fe(CH3OCO2)+
-      + 1.0000 C2H4O3 + 1.0000 Fe+2  =  Fe(CH3OCO2)+  + 1.0000 H+
-        -llnl_gamma         3.0           
-        log_k    -1.6566
-        -delta_h +179.149 kcal/mol
-        -analytic -1.1315e+001 -1.3546e-003 -9.1265e+002 4.0008e+000 2.8737e+005
-#       -Range: 0-300
-
-# Fe(Glyc)2, Fe(CH3OCO2)2
-      + 2.0000 C2H4O3 + 1.0000 Fe+2  =  Fe(CH3OCO2)2  + 2.0000 H+
-        -llnl_gamma         3.0           
-        log_k    -3.8197
-        -delta_h +337.416 kcal/mol
-        -analytic -2.4214e+001 -3.9432e-003 -2.6649e+003 9.0425e+000 7.2466e+005
-#       -Range: 0-300
-
-# Fe(Lac)+, Fe(CH3CH2OCO2)+
-      + 1.0000 C3H6O3 + 1.0000 Fe+2  =  Fe(CH3CH2OCO2)+  + 1.0000 H+
-        -llnl_gamma         3.0           
-        log_k    -1.7453
-        -delta_h +188.437 kcal/mol
-        -analytic -1.4649e+001 -2.7787e-004 -1.0617e+003 5.0960e+000 3.5122e+005
-#       -Range: 0-300
-
-# Fe(Lac)2, Fe(CH3CH2OCO2)2
-      + 2.0000 C3H6O3 + 1.0000 Fe+2  =  Fe(CH3CH2OCO2)2  + 2.0000 H+
-        -llnl_gamma         3.0           
-        log_k    -3.9788
-        -delta_h +355.495 kcal/mol
-        -analytic -1.6235e+001 -4.1634e-005 -4.7223e+003 6.6708e+000 1.0336e+006
-#       -Range: 0-300
-
-# Fe(Pent)+, Fe(CH3(CH2)3CO2)+
-      + 1.0000 C4H9COOH + 1.0000 Fe+2  =  Fe(CH3(CH2)3CO2)+  + 1.0000 H+
-        -llnl_gamma         3.0           
-        log_k    -3.2802
-        -delta_h +158.054 kcal/mol
-        -analytic -2.6685e+001 2.0954e-003 -2.5680e+003 9.5548e+000 6.9089e+005
-#       -Range: 0-300
-
-# Fe(Pent)2, Fe(CH3(CH2)3CO2)2
-      + 2.0000 C4H9COOH + 1.0000 Fe+2  =  Fe(CH3(CH2)3CO2)2  + 2.0000 H+
-        -llnl_gamma         3.0           
-        log_k    -7.1571
-        -delta_h +293.990 kcal/mol
-        -analytic -4.2465e+001 5.3731e-003 -9.5476e+003 1.7464e+001 2.0055e+006
-#       -Range: 0-300
-
-# Fe(Prop)+, Fe(CH3CH2CO2)+
-      + 1.0000 C2H5COOH + 1.0000 Fe+2  =  Fe(CH3CH2CO2)+  + 1.0000 H+
-        -llnl_gamma         3.0           
-        log_k    -3.289
-        -delta_h +146.301 kcal/mol
-        -analytic -7.3746e+000 1.6930e-003 -2.0030e+003 2.1641e+000 4.4097e+005
-#       -Range: 0-300
-
-# Fe(Prop)2, Fe(CH3CH2CO2)2
-      + 2.0000 C2H5COOH + 1.0000 Fe+2  =  Fe(CH3CH2CO2)2  + 2.0000 H+
-        -llnl_gamma         3.0           
-        log_k    -7.1556
-        -delta_h +271.598 kcal/mol
-        -analytic -1.9694e+001 2.8321e-003 -5.3596e+003 6.8142e+000 1.1417e+006
-#       -Range: 0-300
-
-# Formaldehyde, HCHO
-      + 1.0000 CH3COOH  =  HCHO  + 0.5000 C2H4  + 0.5000 O2
-        -llnl_gamma           3.0
-        log_k    -86.5725
-        -delta_h +33.890 kcal/mol
-        -analytic 1.3515e+002 2.8915e-002 -2.5168e+004 -4.9725e+001 4.2808e+005
-#       -Range: 0-300
-
-# Formate, HCOO-
-        + 1.0000 HCOOH  =  HCOO-  + 1.0000 H+
-        -llnl_gamma           3.5
-        log_k    -3.753
-        -delta_h +101.680 kcal/mol
-        -analytic -9.4187e+001 -3.4616e-002 1.8918e+003 3.8145e+001 2.9547e+001
-#       -Range: 0-300
-
-# Formic_acid, HCOOH
-      HCO3- + H+ 1.0000  =  HCOOH  + 0.5O2 
-        -llnl_gamma           3.0
-        log_k    -39.0524
-        -delta_h +101.680 kcal/mol
-        -analytic -3.4508E+02 -4.9133E-02 -4.9396E+02 1.3024E+02 3.5416E-01
-#       -Range: 0-300
-
-# Gd(But)+2, Gd(CH3(CH2)2CO2)+2
-      + 1.0000 Gd+3 + 1.0000 C3H7COOH  =  Gd(CH3(CH2)2CO2)+2  + 1.0000 H+
-        -llnl_gamma         3.0           
-        log_k    -2.1778
-        -delta_h +294.884 kcal/mol
-        -analytic -9.4460e+000 2.4870e-003 -2.3699e+003 3.2918e+000 5.6419e+005
-#       -Range: 0-300
-
-# Gd(But)2+, Gd(CH3(CH2)2CO2)2+
-      + 2.0000 C3H7COOH + 1.0000 Gd+3  =  Gd(CH3(CH2)2CO2)2+  + 2.0000 H+
-        -llnl_gamma         3.0           
-        log_k    -5.1157
-        -delta_h +424.078 kcal/mol
-        -analytic -1.4589e+001 7.2722e-003 -5.7356e+003 5.1448e+000 1.2310e+006
-#       -Range: 0-300
-
-# Gd(For)+2, GdCHO2+2
-      + 1.0000 Gd+3 + 1.0000 HCOOH  =  GdCHO2+2  + 1.0000 H+
-        -llnl_gamma         3.0           
-        log_k    -1.0929
-        -delta_h +268.634 kcal/mol
-        -analytic -6.8541e-001 -3.3966e-004 -6.4856e+002 -7.2227e-002 1.8259e+005
-#       -Range: 0-300
-
-# Gd(For)2+, Gd(CHO2)2+
-      + 2.0000 HCOOH + 1.0000 Gd+3  =  Gd(CHO2)2+  + 2.0000 H+
-        -llnl_gamma         3.0           
-        log_k    -2.9562
-        -delta_h +372.659 kcal/mol
-        -analytic -3.5152e+000 -3.2979e-003 -1.3266e+002 1.3417e-001 1.4806e+005
-#       -Range: 0-300
-
-# Gd(Pent)+2, Gd(CH3(CH2)3CO2)+2
-      + 1.0000 C4H9COOH + 1.0000 Gd+3  =  Gd(CH3(CH2)3CO2)+2  + 1.0000 H+
-        -llnl_gamma         3.0           
-        log_k    -2.2071
-        -delta_h +301.364 kcal/mol
-        -analytic -2.8290e+001 2.4126e-003 -2.7617e+003 1.0531e+001 7.6352e+005
-#       -Range: 0-300
-
-# Gd(Pent)2+, Gd(CH3(CH2)3CO2)2+
-      + 2.0000 C4H9COOH + 1.0000 Gd+3  =  Gd(CH3(CH2)3CO2)2+  + 2.0000 H+
-        -llnl_gamma         3.0           
-        log_k    -5.1846
-        -delta_h +436.320 kcal/mol
-        -analytic -5.3965e+001 9.5419e-003 -7.2168e+003 2.0378e+001 1.7572e+006
-#       -Range: 0-300
-
-# Gd(Prop)+2, GdCH3CH2CO2+2
-      + 1.0000 C2H5COOH + 1.0000 Gd+3  =  GdCH3CH2CO2+2  + 1.0000 H+
-        -llnl_gamma         3.0           
-        log_k    -2.1763
-        -delta_h +289.666 kcal/mol
-        -analytic -1.7869e+001 1.0366e-003 -1.6096e+003 6.2464e+000 4.7496e+005
-#       -Range: 0-300
-
-# Gd(Prop)2+, Gd(CH3CH2CO2)2+
-      + 2.0000 C2H5COOH + 1.0000 Gd+3  =  Gd(CH3CH2CO2)2+  + 2.0000 H+
-        -llnl_gamma         3.0           
-        log_k    -5.1127
-        -delta_h +414.216 kcal/mol
-        -analytic -4.1151e+001 1.7684e-003 -3.3631e+003 1.4486e+001 9.7618e+005
-#       -Range: 0-300
-
-# Glutamic_acid, C5H9NO4
-    + 2.5000 C2H5NO2 + 0.5000 H2O  =  C5H9NO4  + 1.5000 NH3  + 0.7500 O2
-        -llnl_gamma         3.0           3.0
-        log_k    -321.9443
-        -delta_h +232.000 kcal/mol
-        -analytic 1.3643e+002 3.2714e-002 -2.5437e+004 -4.8787e+001 7.4165e+005
-#       -Range: 0-300
-
-# Glutamine, C5H10N2O3
-    + 2.5000 C2H5NO2  =  C5H10N2O3  + 0.7500 O2  + 0.5000 H2O  + 0.5000 NH3
-        -llnl_gamma           3.0
-        log_k    +2.8622
-        -delta_h +192.330 kcal/mol
-        -analytic 8.7755e+001 2.3462e-002 -2.1760e+004 -3.1651e+001 7.0288e+005
-#       -Range: 0-300
-
-# Glutarate, C5H6O4-2
-      + 2.5000 CH3COOH  =  C5H6O4-2  + 2.0000 H+  + 1.0000 H2O
-        -llnl_gamma           4.0
-        log_k    -9.7563
-        -delta_h +224.140 kcal/mol
-        -analytic -1.3762e+002 -7.5681e-002 1.3347e+003 5.7954e+001 2.0867e+001
-#       -Range: 0-300
-
-# Glutaric_acid, C5H8O4
-        + 2.5000 CH3COOH  =  C5H8O4  + 1.0000 H2O
-        -llnl_gamma           3.0
-        log_k    -357.4964
-        -delta_h +223.440 kcal/mol
-        -analytic -9.9184e+000 -1.0441e-002 -1.9203e+001 4.2761e+000 -2.9671e-001
-#       -Range: 0-300
-
-# Glycine, C2H5NO2
-  + 1.0000 NH3 + 2.0000 HCO3- + 2.0000 H+  =  C2H5NO2  + 1.0000 H2O  + 1.5000 O2
-        -llnl_gamma           3.0
-        log_k    -108.1715
-        -delta_h +122.846 kcal/mol
-        -analytic -9.2863E+02 -1.5296E-01 -5.1446E+02 3.5064E+02 2.0391E-01
-#       -Range: 0-300
-
-# Glycolate, C2H3O3-
-        + 1.0000 C2H4O3  =  C2H3O3-  + 1.0000 H+
-        -llnl_gamma           4.0
-        log_k    -3.8336
-        -delta_h +154.700 kcal/mol
-        -analytic -9.9557e+001 -3.6800e-002 1.9551e+003 4.0462e+001 3.0537e+001
-#       -Range: 0-300
-
-# Glycolic_acid, C2H4O3
-      + 2.0000 HCO3- + 2.0000 H+  =  C2H4O3  + 1.5000 O2
-        -llnl_gamma           3.0
-        log_k    -117.3507
-        -delta_h +154.890 kcal/mol
-        -analytic -1.0189E+03 -1.6160E-01 -5.1773E+02 3.8447E+02 1.7876E-01
-#       -Range: 0-300
-
-# H-Adipate, C6H9O4-
-    + 3.0000 CH3COOH  =  C6H9O4-  + 1.0000 H+  + 1.0000 H2O  + 0.5000 O2
-        -llnl_gamma           4.0
-        log_k    -4.4127
-        -delta_h +227.130 kcal/mol
-        -analytic -5.8686e+001 -2.8724e-002 -1.0743e+004 2.3135e+001 -1.6761e+002
-#       -Range: 0-300
-
-# H-Azelate, C9H15O4-
-    + 4.5000 CH3COOH  =  C9H15O4-  + 2.0000 O2  + 1.0000 H+  + 1.0000 H2O
-        -llnl_gamma           4.0
-        log_k    -4.5226
-        -delta_h +240.970 kcal/mol
-        -analytic 2.2650e+002 2.5261e-002 -6.2618e+004 -8.1084e+001 1.3566e+006
-#       -Range: 0-300
-
-# H-Glutarate, C5H7O4-
-      + 2.5000 CH3COOH  =  C5H7O4-  + 1.0000 H+  + 1.0000 H2O
-        -llnl_gamma           4.0
-        log_k    -4.3394
-        -delta_h +223.570 kcal/mol
-        -analytic -4.0300e+001 -3.0858e-002 -9.3931e+001 1.7357e+001 -1.4538e+000
-#       -Range: 0-300
-
-# H-Malonate, C3H3O4-
-    + 1.5000 CH3COOH + 1.0000 O2  =  C3H3O4-  + 1.0000 H+  + 1.0000 H2O
-        -llnl_gamma           4.0
-        log_k    -2.8513
-        -delta_h +207.850 kcal/mol
-        -analytic -5.6715e+000 -3.3611e-002 1.9552e+004 6.4983e+000 3.0509e+002
-#       -Range: 0-300
-
-# H-Oxalate, C2HO4-
-    + 1.5000 O2 + 1.0000 CH3COOH  =  C2HO4-  + 1.0000 H+  + 1.0000 H2O
-        -llnl_gamma           4.0
-        log_k    -1.2703
-        -delta_h +195.600 kcal/mol
-        -analytic 1.3266e+001 -3.3064e-002 2.8427e+004 0.0000e+000 0.0000e+000
-#       -Range: 0-300
-
-# H-Pimelate, C7H11O4-
-    + 3.5000 CH3COOH  =  C7H11O4-  + 1.0000 H+  + 1.0000 H2O  + 1.0000 O2
-        -llnl_gamma           4.0
-        log_k    -4.486
-        -delta_h +234.040 kcal/mol
-        -analytic -7.7415e+001 -2.6046e-002 -2.0605e+004 2.8981e+001 -3.2150e+002
-#       -Range: 0-300
-
-# H-Sebacate, C10H17O4-
-    + 5.0000 CH3COOH  =  C10H17O4-  + 2.5000 O2  + 1.0000 H+  + 1.0000 H2O
-        -llnl_gamma           4.0
-        log_k    -4.5446
-        -delta_h +246.230 kcal/mol
-        -analytic -1.5704e+002 -1.8900e-002 -5.1105e+004 5.4466e+001 -7.9740e+002
-#       -Range: 0-300
-
-# H-Suberate, C8H13O4-
-    + 4.0000 CH3COOH  =  C8H13O4-  + 1.5000 O2  + 1.0000 H+  + 1.0000 H2O
-        -llnl_gamma           4.0
-        log_k    -4.508
-        -delta_h +238.130 kcal/mol
-        -analytic -1.0933e+002 -2.4139e-002 -3.0563e+004 3.9365e+001 -4.7687e+002
-#       -Range: 0-300
-
-# H-Succinate, C4H5O4-
-    + 2.0000 CH3COOH + 0.5000 O2  =  C4H5O4-  + 1.0000 H+  + 1.0000 H2O
-        -llnl_gamma           4.0
-        log_k    -4.2075
-        -delta_h +217.350 kcal/mol
-        -analytic -3.0274e+001 -3.3174e-002 1.0329e+004 1.4429e+001 1.6118e+002
-#       -Range: 0-300
-
-# HO2-, HO2-
-      + 1.0000 H2O + 0.5000 O2  =  HO2-  + 1.0000 H+
-        -llnl_gamma           4.0
-        log_k    -28.3019
-        -delta_h +38.320 kcal/mol
-        -analytic -4.1095e+001 -3.1617e-002 -7.2259e+003 1.8765e+001 -1.1274e+002
-#       -Range: 0-300
-
-# Heptanal, CH3(CH2)5CHO
-      + 2.5000 C2H4 + 1.0000 CH3COOH  =  CH3(CH2)5CHO  + 0.5000 O2
-        -llnl_gamma           3.0
-        log_k    -733.0243
-        -delta_h +77.010 kcal/mol
-        -analytic -4.4470e+001 -1.5235e-002 -2.8387e+003 1.5763e+001 -4.4282e+001
-#       -Range: 0-300
-
-# Heptanoate, C6H13COO-
-      + 3.5000 CH3COOH  =  C6H13COO-  + 2.5000 O2  + 1.0000 H+
-        -llnl_gamma           4.0
-        log_k    -4.8928
-        -delta_h +145.620 kcal/mol
-        -analytic -2.3984e+002 -2.7315e-002 -4.6686e+004 8.5594e+001 -7.2843e+002
-#       -Range: 0-300
-
-# Heptanoic_acid, C6H13COOH
-        + 3.5000 CH3COOH  =  C6H13COOH  + 2.5000 O2
-        -llnl_gamma           3.0
-        log_k    -684.8753
-        -delta_h +145.080 kcal/mol
-        -analytic 4.8292e+002 8.0059e-002 -8.7380e+004 -1.7349e+002 2.4625e+006
-#       -Range: 0-300
-
-# Hexanal, CH3(CH2)4CHO
-      + 2.0000 C2H4 + 1.0000 CH3COOH  =  CH3(CH2)4CHO  + 0.5000 O2
-        -llnl_gamma           3.0
-        log_k    -623.3863
-        -delta_h +72.650 kcal/mol
-        -analytic -3.3617e+001 -1.0435e-002 -4.8410e+003 1.1629e+001 -7.5530e+001
-#       -Range: 0-300
-
-# Hexanoate, C5H11COO-
-      + 3.0000 CH3COOH  =  C5H11COO-  + 2.0000 O2  + 1.0000 H+
-        -llnl_gamma           4.0
-        log_k    -4.8599
-        -delta_h +139.870 kcal/mol
-        -analytic -2.1318e+002 -2.9283e-002 -3.6871e+004 7.6955e+001 -5.7527e+002
-#       -Range: 0-300
-
-# Hexanoic_acid, C5H11COOH
-        + 3.0000 CH3COOH  =  C5H11COOH  + 2.0000 O2
-        -llnl_gamma           3.0
-        log_k    -576.2928
-        -delta_h +139.290 kcal/mol
-        -analytic 1.1076e+002 2.5510e-002 -5.4376e+004 -3.9703e+001 1.0632e+006
-#       -Range: 0-300
-
-# Isoleucine, C6H13NO2
-    + 3.0000 C2H5NO2 + 2.0000 H2O  =  C6H13NO2  + 3.0000 O2  + 2.0000 NH3
-        -llnl_gamma           3.0
-        log_k    +0.1466
-        -delta_h +150.900 kcal/mol
-        -analytic -2.8273e+002 -1.9351e-003 -5.4209e+004 1.0027e+002 -8.4579e+002
-#       -Range: 0-300
-
-# K(But), K(CH3(CH2)2CO2)
-      + 1.0000 K+ + 1.0000 C3H7COOH  =  K(CH3(CH2)2CO2)  + 1.0000 H+
-        -llnl_gamma         3.0           
-        log_k    -4.8078
-        -delta_h +187.401 kcal/mol
-        -analytic 1.3634e+001 -2.1745e-003 -3.9995e+003 -3.9841e+000 4.8796e+005
-#       -Range: 0-300
-
-# K(But)2-, K(CH3(CH2)2CO2)2-
-      + 2.0000 C3H7COOH + 1.0000 K+  =  K(CH3(CH2)2CO2)2-  + 2.0000 H+
-        -llnl_gamma         3.0           
-        log_k    -9.9359
-        -delta_h +316.310 kcal/mol
-        -analytic 5.5776e+001 -3.5589e-003 -1.2872e+004 -1.6024e+001 1.6171e+006
-#       -Range: 0-300
-
-# K(For), K(CHO2)
-      + 1.0000 K+ + 1.0000 HCOOH  =  K(CHO2)  + 1.0000 H+
-        -llnl_gamma         3.0           
-        log_k    -3.7229
-        -delta_h +161.151 kcal/mol
-        -analytic -2.4221e+000 -7.5713e-003 -6.7114e+002 1.2963e+000 -1.0472e+001
-#       -Range: 0-300
-
-# K(For)2-, K(CHO2)2-
-      + 2.0000 HCOOH + 1.0000 K+  =  K(CHO2)2-  + 2.0000 H+
-        -llnl_gamma         3.0           
-        log_k    -7.7757
-        -delta_h +264.561 kcal/mol
-        -analytic -1.0611e+002 -3.9682e-002 2.1061e+003 4.1665e+001 3.2895e+001
-#       -Range: 0-300
-
-# K(Glyc), K(CH3OCO2)
-      + 1.0000 K+ + 1.0000 C2H4O3  =  K(CH3OCO2)  + 1.0000 H+
-        -llnl_gamma         3.0           
-        log_k    -3.8036
-        -delta_h +214.171 kcal/mol
-        -analytic 2.8123e+001 -1.9061e-003 -3.6027e+003 -9.1691e+000 3.0378e+005
-#       -Range: 0-300
-
-# K(Glyc)2-, K(CH3OCO2)2-
-      + 2.0000 C2H4O3 + 1.0000 K+  =  K(CH3OCO2)2-  + 2.0000 H+
-        -llnl_gamma         3.0           
-        log_k    -7.7471
-        -delta_h +370.519 kcal/mol
-        -analytic -2.2646e+002 -4.8542e-002 6.8259e+003 8.4988e+001 1.0658e+002
-#       -Range: 0-300
-
-# K(Lac), K(CH3CH2OCO2)
-      + 1.0000 C3H6O3 + 1.0000 K+  =  K(CH3CH2OCO2)  + 1.0000 H+
-        -llnl_gamma         3.0           
-        log_k    -3.8329
-        -delta_h +223.541 kcal/mol
-        -analytic 1.4972e+001 -3.2999e-003 -3.4489e+003 -4.1956e+000 3.6756e+005
-#       -Range: 0-300
-
-# K(Lac)2-, K(CH3CH2OCO2)2-
-      + 2.0000 C3H6O3 + 1.0000 K+  =  K(CH3CH2OCO2)2-  + 2.0000 H+
-        -llnl_gamma         3.0           
-        log_k    -7.7955
-        -delta_h +388.842 kcal/mol
-        -analytic 3.7819e+001 -9.5803e-003 -1.0074e+004 -9.1771e+000 1.2221e+006
-#       -Range: 0-300
-
-# K(Pent), K(CH3(CH2)3CO2)
-      + 1.0000 C4H9COOH + 1.0000 K+  =  K(CH3(CH2)3CO2)  + 1.0000 H+
-        -llnl_gamma         3.0           
-        log_k    -4.8371
-        -delta_h +193.881 kcal/mol
-        -analytic 1.1271e+001 -4.4936e-004 -5.4272e+003 -2.5193e+000 7.5365e+005
-#       -Range: 0-300
-
-# K(Pent)2-, K(CH3(CH2)3CO2)2-
-      + 2.0000 C4H9COOH + 1.0000 K+  =  K(CH3(CH2)3CO2)2-  + 2.0000 H+
-        -llnl_gamma         3.0           
-        log_k    -10.0041
-        -delta_h +328.765 kcal/mol
-        -analytic 7.8715e+000 -1.1792e-003 -1.3479e+004 1.7870e+000 2.0708e+006
-#       -Range: 0-300
-
-# K(Prop), KCH3CH2CO2
-      + 1.0000 C2H5COOH + 1.0000 K+  =  KCH3CH2CO2  + 1.0000 H+
-        -llnl_gamma         3.0           
-        log_k    -4.8664
-        -delta_h +182.101 kcal/mol
-        -analytic 1.1437e+001 -2.2439e-003 -3.4860e+003 -3.4282e+000 4.0460e+005
-#       -Range: 0-300
-
-# K(Prop)2-, K(CH3CH2CO2)2-
-      + 2.0000 C2H5COOH + 1.0000 K+  =  K(CH3CH2CO2)2-  + 2.0000 H+
-        -llnl_gamma         3.0           
-        log_k    -10.0429
-        -delta_h +306.125 kcal/mol
-        -analytic 3.7431e+001 -9.1342e-003 -1.1368e+004 -9.1819e+000 1.4324e+006
-#       -Range: 0-300
-
-# La(But)+2, La(CH3(CH2)2CO2)+2
-      + 1.0000 La+3 + 1.0000 C3H7COOH  =  La(CH3(CH2)2CO2)+2  + 1.0000 H+
-        -llnl_gamma         3.0           
-        log_k    -2.2078
-        -delta_h +300.593 kcal/mol
-        -analytic -1.2213e+001 7.6865e-004 -2.3803e+003 4.5583e+000 5.7748e+005
-#       -Range: 0-300
-
-# La(But)2+, La(CH3(CH2)2CO2)2+
-      + 2.0000 C3H7COOH + 1.0000 La+3  =  La(CH3(CH2)2CO2)2+  + 2.0000 H+
-        -llnl_gamma         3.0           
-        log_k    -5.1758
-        -delta_h +430.176 kcal/mol
-        -analytic -2.7187e+001 3.6155e-003 -5.1320e+003 9.9375e+000 1.2081e+006
-#       -Range: 0-300
-
-# La(For)+2, La(CHO2)+2
-      + 1.0000 La+3 + 1.0000 HCOOH  =  La(CHO2)+2  + 1.0000 H+
-        -llnl_gamma         3.0           
-        log_k    -1.123
-        -delta_h +274.343 kcal/mol
-        -analytic 2.4425e+000 -1.1728e-003 -9.7383e+002 -9.4604e-001 2.1308e+005
-#       -Range: 0-300
-
-# La(For)2+, La(CHO2)2+
-      + 2.0000 HCOOH + 1.0000 La+3  =  La(CHO2)2+  + 2.0000 H+
-        -llnl_gamma         3.0           
-        log_k    -3.0163
-        -delta_h +378.757 kcal/mol
-        -analytic 1.4193e+001 -2.4396e-003 -1.1566e+003 -6.0653e+000 2.1470e+005
-#       -Range: 0-300
-
-# La(Pent)+2, La(CH3(CH2)3CO2)+2
-      + 1.0000 C4H9COOH + 1.0000 La+3  =  La(CH3(CH2)3CO2)+2  + 1.0000 H+
-        -llnl_gamma         3.0           
-        log_k    -2.2371
-        -delta_h +307.073 kcal/mol
-        -analytic -2.4830e+001 1.6328e-003 -3.1022e+003 9.5351e+000 7.9458e+005
-#       -Range: 0-300
-
-# La(Pent)2+, La(CH3(CH2)3CO2)2+
-      + 2.0000 C4H9COOH + 1.0000 La+3  =  La(CH3(CH2)3CO2)2+  + 2.0000 H+
-        -llnl_gamma         3.0           
-        log_k    -5.2447
-        -delta_h +442.418 kcal/mol
-        -analytic -4.1413e+001 9.3380e-003 -8.0438e+003 1.6147e+001 1.8186e+006
-#       -Range: 0-300
-
-# La(Prop)+2, La(CH3CH2CO2)+2
-      + 1.0000 C2H5COOH + 1.0000 La+3  =  La(CH3CH2CO2)+2  + 1.0000 H+
-        -llnl_gamma         3.0           
-        log_k    -2.3764
-        -delta_h +295.142 kcal/mol
-        -analytic -8.7100e+000 9.9977e-004 -2.3370e+003 3.2191e+000 5.2671e+005
-#       -Range: 0-300
-
-# La(Prop)2+, La(CH3CH2CO2)2+
-      + 2.0000 C2H5COOH + 1.0000 La+3  =  La(CH3CH2CO2)2+  + 2.0000 H+
-        -llnl_gamma         3.0           
-        log_k    -5.4829
-        -delta_h +419.891 kcal/mol
-        -analytic -1.7985e+001 3.2712e-003 -4.8213e+003 6.3648e+000 1.0652e+006
-#       -Range: 0-300
-
-# Lactate, C3H5O3-
-        + 1.0000 C3H6O3  =  C3H5O3-  + 1.0000 H+
-        -llnl_gamma           4.0
-        log_k    -3.8629
-        -delta_h +164.070 kcal/mol
-        -analytic -8.2814e+001 -3.2149e-002 1.5440e+003 3.3680e+001 2.4117e+001
-#       -Range: 0-300
-
-# Lactic_acid, C3H6O3
-      + 3.0000 HCO3- + 3.0000 H+  =  C3H6O3  + 3.0000 O2
-        -llnl_gamma           3.0
-        log_k    -223.4996
-        -delta_h +164.000 kcal/mol
-        -analytic -1.9621E+03 -3.2360E-01 -5.5305E+02 7.4225E+02 -2.0548E-01
-#       -Range: 0-300
-
-# Leucine, C6H13NO2
-    + 3.0000 C2H5NO2 + 2.0000 H2O  =  C6H13NO2  + 3.0000 O2  + 2.0000 NH3
-        -llnl_gamma           3.0
-        log_k    -541.723
-        -delta_h +151.070 kcal/mol
-        -analytic 2.4561e+002 6.5239e-002 -8.6593e+004 -8.7114e+001 2.1100e+006
-#       -Range: 0-300
-
-# Leucylglycine, C8H16N2O3
-    + 4.0000 C2H5NO2 + 1.0000 H2O  =  C8H16N2O3  + 3.0000 O2  + 2.0000 NH3
-        -llnl_gamma           3.0
-        log_k    -652.321
-        -delta_h +202.660 kcal/mol
-        -analytic -3.3759e+002 -5.6274e-003 -5.2689e+004 1.1979e+002 -8.2207e+002
-#       -Range: 0-300
-
-# Malonate, C3H2O4-2
-    + 1.5000 CH3COOH + 1.0000 O2  =  C3H2O4-2  + 2.0000 H+  + 1.0000 H2O
-        -llnl_gamma           4.0
-        log_k    -2.8513
-        -delta_h +207.850 kcal/mol
-        -analytic -9.9824e+001 -7.7578e-002 2.0986e+004 4.5594e+001 3.2750e+002
-#       -Range: 0-300
-
-# Malonic_acid, C3H4O4
-    + 3.0000 HCO3- + 3.0000 H+  =  C3H4O4  + 2.0000 O2  + 1.0000 H2O
-        -llnl_gamma           3.0
-        log_k    -144.1431
-        -delta_h +207.870 kcal/mol
-        -analytic -1.2631E+03 -1.9613E-01 -5.2873E+02 4.7649E+02 -3.1921E-02
-#       -Range: 0-300
-
-# Methanamine, CH3NH2
-        + 0.5000 NH3 + 0.5000 C2H5NH2 =  CH3NH2
-        -llnl_gamma           3.0
-        log_k    -3.7248
-        -delta_h +16.320 kcal/mol
-        -analytic 3.6212e+000 9.9672e-004 -1.2549e+003 -1.3879e+000 -1.9583e+001
-#       -Range: 0-300
-
-# Methanol, CH3OH
-        + 0.5000 H2O + 0.5000 C2H5OH  =  CH3OH
-        -llnl_gamma           3.0
-        log_k    -5.8339
-        -delta_h +58.870 kcal/mol
-        -analytic 1.0292e+001 2.0369e-003 -2.3980e+003 -3.5121e+000 -3.7422e+001
-#       -Range: 0-300
-
-# Methionine, C5H11NO2S
-2.5000 C2H5NO2 + 1.0000 HS- + 1.0000 H+ + 0.5000 H2O  =  C5H11NO2S  + 1.7500 O2  + 1.5000 NH3
-        -llnl_gamma           3.0
-        log_k    -499.7659
-        -delta_h +177.600 kcal/mol
-        -analytic -8.0509e+001 3.4730e-002 -2.3107e+004 2.2907e+001 -3.6054e+002
-#       -Range: 0-300
-
-# Mg(Ala)+, Mg(C3H6NO2)+
-      + 1.0000 Mg+2 + 1.0000 C3H7NO2  =  Mg(C3H6NO2)+  + 1.0000 H+
-        -llnl_gamma         3.0           
-        log_k    -8.4047
-        -delta_h +231.745 kcal/mol
-        -analytic 3.2275e+000 3.8767e-003 -5.7267e+003 1.9424e-001 5.2913e+005
-#       -Range: 0-300
-
-# Mg(Ala)2, Mg(C3H6NO2)2
-      + 2.0000 C3H7NO2 + 1.0000 Mg+2  =  Mg(C3H6NO2)2  + 2.0000 H+
-        -llnl_gamma         3.0           
-        log_k    -17.4998
-        -delta_h +352.641 kcal/mol
-        -analytic -2.6461e+000 5.2729e-003 -1.2622e+004 4.5793e+000 1.2982e+006
-#       -Range: 0-300
-
-# Mg(But)+, Mg(CH3(CH2)2CO2)+
-      + 1.0000 Mg+2 + 1.0000 C3H7COOH  =  Mg(CH3(CH2)2CO2)+  + 1.0000 H+
-        -llnl_gamma         3.0           
-        log_k    -4.2778
-        -delta_h +240.741 kcal/mol
-        -analytic -2.1041e+000 1.4633e-003 -3.1485e+003 6.1810e-001 5.7229e+005
-#       -Range: 0-300
-
-# Mg(But)2, Mg(CH3(CH2)2CO2)2
-      + 2.0000 C3H7COOH + 1.0000 Mg+2  =  Mg(CH3(CH2)2CO2)2  + 2.0000 H+
-        -llnl_gamma         3.0           
-        log_k    -8.9654
-        -delta_h +370.578 kcal/mol
-        -analytic -2.8906e+001 1.7817e-003 -6.7997e+003 1.0694e+001 1.4036e+006
-#       -Range: 0-300
-
-# Mg(For)+, Mg(CHO2)+
-      + 1.0000 Mg+2 + 1.0000 HCOOH  =  Mg(CHO2)+  + 1.0000 H+
-        -llnl_gamma         3.0           
-        log_k    -2.3229
-        -delta_h +215.678 kcal/mol
-        -analytic -3.9514e+000 -2.8298e-003 -5.6302e+002 1.0614e+000 1.5474e+005
-#       -Range: 0-300
-
-# Mg(For)2, Mg(CHO2)2
-      + 2.0000 HCOOH + 1.0000 Mg+2  =  Mg(CHO2)2  + 2.0000 H+
-        -llnl_gamma         3.0           
-        log_k    -5.2058
-        -delta_h +321.177 kcal/mol
-        -analytic -1.9131e+001 -6.0693e-003 4.0785e+001 5.2661e+000 2.2927e+005
-#       -Range: 0-300
-
-# Mg(Gly)+, Mg(C2H4NO2)+
-      + 1.0000 Mg+2 + 1.0000 C2H5NO2  =  Mg(C2H4NO2)+  + 1.0000 H+
-        -llnl_gamma         3.0           
-        log_k    -6.328
-        -delta_h +225.174 kcal/mol
-        -analytic 2.0689e+001 7.1872e-003 -4.9739e+003 -6.9062e+000 4.1092e+005
-#       -Range: 0-300
-
-# Mg(Gly)2, Mg(C2H4NO2)2
-      + 2.0000 C2H5NO2 + 1.0000 Mg+2  =  Mg(C2H4NO2)2  + 2.0000 H+
-        -llnl_gamma         3.0           
-        log_k    -13.0966
-        -delta_h +340.003 kcal/mol
-        -analytic -2.1284e+000 6.2771e-003 -8.3120e+003 2.3697e+000 8.1724e+005
-#       -Range: 0-300
-
-# Mg(Glyc)+, Mg(CH3OCO2)+
-      + 1.0000 Mg+2 + 1.0000 C2H4O3  =  Mg(CH3OCO2)+  + 1.0000 H+
-        -llnl_gamma         3.0           
-        log_k    -2.5039
-        -delta_h +266.450 kcal/mol
-        -analytic 4.1719e+000 4.8995e-004 -2.4071e+003 -1.0943e+000 3.5295e+005
-#       -Range: 0-300
-
-# Mg(Glyc)2, Mg(CH3OCO2)2
-      + 2.0000 C2H4O3 + 1.0000 Mg+2  =  Mg(CH3OCO2)2  + 2.0000 H+
-        -llnl_gamma         3.0           
-        log_k    -5.3671
-        -delta_h +424.040 kcal/mol
-        -analytic 1.1456e+001 1.9693e-003 -5.4799e+003 -3.5701e+000 8.7339e+005
-#       -Range: 0-300
-
-# Mg(Lac)+, Mg(CH3CH2OCO2)+
-      + 1.0000 Mg+2 + 1.0000 C3H6O3  =  Mg(CH3CH2OCO2)+  + 1.0000 H+
-        -llnl_gamma         3.0           
-        log_k    -2.493
-        -delta_h +274.593 kcal/mol
-        -analytic -5.8138e+000 4.6550e-004 -2.3971e+003 2.7483e+000 3.9437e+005
-#       -Range: 0-300
-
-# Mg(Lac)2, Mg(CH3CH2OCO2)2
-      + 2.0000 C3H6O3 + 1.0000 Mg+2  =  Mg(CH3CH2OCO2)2  + 2.0000 H+
-        -llnl_gamma         3.0           
-        log_k    -5.3356
-        -delta_h +440.700 kcal/mol
-        -analytic -9.2240e+000 7.2412e-004 -6.4088e+003 5.1184e+000 1.1140e+006
-#       -Range: 0-300
-
-# Mg(Pent)+, Mg(CH3(CH2)3CO2)+
-      + 1.0000 C4H9COOH + 1.0000 Mg+2  =  Mg(CH3(CH2)3CO2)+  + 1.0000 H+
-        -llnl_gamma         3.0           
-        log_k    -4.5571
-        -delta_h +246.880 kcal/mol
-        -analytic -2.6885e+001 6.6381e-004 -3.2502e+003 9.9565e+000 7.4821e+005
-#       -Range: 0-300
-
-# Mg(Pent)2, Mg(CH3(CH2)3CO2)2
-      + 2.0000 C4H9COOH + 1.0000 Mg+2  =  Mg(CH3(CH2)3CO2)2  + 2.0000 H+
-        -llnl_gamma         3.0           
-        log_k    -9.4844
-        -delta_h +382.313 kcal/mol
-        -analytic -3.1213e+001 7.2244e-003 -1.0963e+004 1.3204e+001 2.1088e+006
-#       -Range: 0-300
-
-# Mg(Prop)+, Mg(CH3CH2CO2)+
-      + 1.0000 C2H5COOH + 1.0000 Mg+2  =  Mg(CH3CH2CO2)+  + 1.0000 H+
-        -llnl_gamma         3.0           
-        log_k    -4.1767
-        -delta_h +235.660 kcal/mol
-        -analytic -1.5671e+001 -6.7187e-004 -2.0570e+003 5.4098e+000 4.6452e+005
-#       -Range: 0-300
-
-# Mg(Prop)2, Mg(CH3CH2CO2)2
-      + 2.0000 C2H5COOH + 1.0000 Mg+2  =  Mg(CH3CH2CO2)2  + 2.0000 H+
-        -llnl_gamma         3.0           
-        log_k    -8.7726
-        -delta_h +360.889 kcal/mol
-        -analytic -1.3652e+001 3.8826e-003 -6.2937e+003 4.4524e+000 1.2312e+006
-#       -Range: 0-300
-
-# Mn(Ala)+, Mn(C3H6NO2)+
-      + 1.0000 Mn+2 + 1.0000 C3H7NO2  =  Mn(C3H6NO2)+  + 1.0000 H+
-        -llnl_gamma         3.0           
-        log_k    -7.1248
-        -delta_h +173.180 kcal/mol
-        -analytic -6.0922e+000 5.5095e-003 -4.5521e+003 3.1202e+000 4.3437e+005
-#       -Range: 0-300
-
-# Mn(Ala)2, Mn(C3H6NO2)2
-      + 2.0000 C3H7NO2 + 1.0000 Mn+2  =  Mn(C3H6NO2)2  + 2.0000 H+
-        -llnl_gamma         3.0           
-        log_k    -14.6792
-        -delta_h +294.245 kcal/mol
-        -analytic -5.0476e-001 5.7769e-003 -1.2737e+004 4.7857e+000 1.3339e+006
-#       -Range: 0-300
-
-# Mn(But)+, Mn(CH3(CH2)2CO2)+
-      + 1.0000 Mn+2 + 1.0000 C3H7COOH  =  Mn(CH3(CH2)2CO2)+  + 1.0000 H+
-        -llnl_gamma         3.0           
-        log_k    -3.6079
-        -delta_h +181.344 kcal/mol
-        -analytic -1.6910e+001 1.9388e-003 -1.9552e+003 5.6484e+000 4.7316e+005
-#       -Range: 0-300
-
-# Mn(But)2, Mn(CH3(CH2)2CO2)2
-      + 2.0000 C3H7COOH + 1.0000 Mn+2  =  Mn(CH3(CH2)2CO2)2  + 2.0000 H+
-        -llnl_gamma         3.0           
-        log_k    -7.7354
-        -delta_h +310.012 kcal/mol
-        -analytic -1.8458e+001 3.5123e-003 -7.8343e+003 7.8894e+000 1.4636e+006
-#       -Range: 0-300
-
-# Mn(For)+, Mn(CHO2)+
-      + 1.0000 Mn+2 + 1.0000 HCOOH  =  Mn(CHO2)+  + 1.0000 H+
-        -llnl_gamma         3.0           
-        log_k    -2.0532
-        -delta_h +155.735 kcal/mol
-        -analytic -5.7235e+000 -8.3722e-004 -3.0900e+002 1.5086e+000 1.0934e+005
-#       -Range: 0-300
-
-# Mn(For)2, Mn(CHO2)2
-      + 2.0000 HCOOH + 1.0000 Mn+2  =  Mn(CHO2)2  + 2.0000 H+
-        -llnl_gamma         3.0           
-        log_k    -4.7162
-        -delta_h +259.601 kcal/mol
-        -analytic 1.2827e+001 -1.4127e-003 -2.4571e+003 -5.2411e+000 3.6438e+005
-#       -Range: 0-300
-
-# Mn(Gly)+, Mn(C2H4NO2)+
-      + 1.0000 Mn+2 + 1.0000 C2H5NO2  =  Mn(C2H4NO2)+  + 1.0000 H+
-        -llnl_gamma         3.0           
-        log_k    -6.1184
-        -delta_h +165.803 kcal/mol
-        -analytic 1.2891e+001 8.7151e-003 -4.1826e+003 -4.5776e+000 3.3412e+005
-#       -Range: 0-300
-
-# Mn(Gly)2, Mn(C2H4NO2)2
-      + 2.0000 C2H5NO2 + 1.0000 Mn+2  =  Mn(C2H4NO2)2  + 2.0000 H+
-        -llnl_gamma         3.0           
-        log_k    -12.9266
-        -delta_h +278.847 kcal/mol
-        -analytic -8.9549e+000 5.6683e-003 -8.5407e+003 5.5548e+000 8.2286e+005
-#       -Range: 0-300
-
-# Mn(Glyc)+, Mn(CH3OCO2)+
-      + 1.0000 Mn+2 + 1.0000 C2H4O3  =  Mn(CH3OCO2)+  + 1.0000 H+
-        -llnl_gamma         3.0           
-        log_k    -2.2518
-        -delta_h +208.594 kcal/mol
-        -analytic -7.3237e+000 7.7086e-004 -1.3628e+003 2.4657e+000 2.9532e+005
-#       -Range: 0-300
-
-# Mn(Glyc)2, Mn(CH3OCO2)2
-      + 2.0000 C2H4O3 + 1.0000 Mn+2  =  Mn(CH3OCO2)2  + 2.0000 H+
-        -llnl_gamma         3.0           
-        log_k    -5.2373
-        -delta_h +364.736 kcal/mol
-        -analytic -1.7505e+001 -1.6628e-003 -4.1763e+003 7.1162e+000 8.1623e+005
-#       -Range: 0-300
-
-# Mn(Lac)+, Mn(CH3CH2OCO2)+
-      + 1.0000 Mn+2 + 1.0000 C3H6O3  =  Mn(CH3CH2OCO2)+  + 1.0000 H+
-        -llnl_gamma         3.0           
-        log_k    -2.4328
-        -delta_h +217.756 kcal/mol
-        -analytic -1.6464e+001 7.1558e-004 -1.2885e+003 5.7494e+000 3.4911e+005
-#       -Range: 0-300
-
-# Mn(Lac)2, Mn(CH3CH2OCO2)2
-      + 2.0000 C3H6O3 + 1.0000 Mn+2  =  Mn(CH3CH2OCO2)2  + 2.0000 H+
-        -llnl_gamma         3.0           
-        log_k    -5.2256
-        -delta_h +383.047 kcal/mol
-        -analytic -1.8030e+001 1.4926e-004 -5.9277e+003 8.0913e+000 1.1243e+006
-#       -Range: 0-300
-
-# Mn(Pent)+, Mn(CH3(CH2)3CO2)+
-      + 1.0000 C4H9COOH + 1.0000 Mn+2  =  Mn(CH3(CH2)3CO2)+  + 1.0000 H+
-        -llnl_gamma         3.0           
-        log_k    -3.7669
-        -delta_h +187.646 kcal/mol
-        -analytic -3.1330e+001 2.7885e-003 -2.5476e+003 1.1193e+001 6.7589e+005
-#       -Range: 0-300
-
-# Mn(Pent)2, Mn(CH3(CH2)3CO2)2
-      + 2.0000 C4H9COOH + 1.0000 Mn+2  =  Mn(CH3(CH2)3CO2)2  + 2.0000 H+
-        -llnl_gamma         3.0           
-        log_k    -8.044
-        -delta_h +322.033 kcal/mol
-        -analytic -2.1011e+001 8.8159e-003 -1.1958e+004 1.0527e+001 2.1730e+006
-#       -Range: 0-300
-
-# Mn(Prop)+, Mn(CH3CH2CO2)+
-      + 1.0000 C2H5COOH + 1.0000 Mn+2  =  Mn(CH3CH2CO2)+  + 1.0000 H+
-        -llnl_gamma         3.0           
-        log_k    -3.6167
-        -delta_h +176.112 kcal/mol
-        -analytic -5.3912e+000 3.1110e-003 -2.3654e+003 1.4872e+000 4.5498e+005
-#       -Range: 0-300
-
-# Mn(Prop)2, Mn(CH3CH2CO2)2
-      + 2.0000 C2H5COOH + 1.0000 Mn+2  =  Mn(CH3CH2CO2)2  + 2.0000 H+
-        -llnl_gamma         3.0           
-        log_k    -7.753
-        -delta_h +300.037 kcal/mol
-        -analytic -5.4193e+000 5.1920e-003 -7.3047e+003 2.4858e+000 1.2892e+006
-#       -Range: 0-300
-
-# Na(But), Na(CH3(CH2)2CO2)
-      + 1.0000 Na+ + 1.0000 C3H7COOH  =  Na(CH3(CH2)2CO2)  + 1.0000 H+
-        -llnl_gamma         3.0           
-        log_k    -4.788
-        -delta_h +185.529 kcal/mol
-        -analytic 1.1463e+001 -1.9756e-003 -3.8987e+003 -3.3969e+000 5.1852e+005
-#       -Range: 0-300
-
-# Na(But)2-, Na(CH3(CH2)2CO2)2-
-      + 2.0000 C3H7COOH + 1.0000 Na+  =  Na(CH3(CH2)2CO2)2-  + 2.0000 H+
-        -llnl_gamma         3.0           
-        log_k    -9.8956
-        -delta_h +315.475 kcal/mol
-        -analytic 2.9605e+001 -9.5353e-003 -1.2859e+004 -5.5837e+000 1.8051e+006
-#       -Range: 0-300
-
-# Na(For), Na(CHO2)
-      + 1.0000 Na+ + 1.0000 HCOOH  =  Na(CHO2)  + 1.0000 H+
-        -llnl_gamma         3.0           
-        log_k    -3.7031
-        -delta_h +159.279 kcal/mol
-        -analytic 1.9556e+001 -4.0171e-003 -1.9403e+003 -6.7907e+000 1.1139e+005
-#       -Range: 0-300
-
-# Na(For)2-, Na(CHO2)2-
-      + 2.0000 HCOOH + 1.0000 Na+  =  Na(CHO2)2-  + 2.0000 H+
-        -llnl_gamma         3.0           
-        log_k    -7.7362
-        -delta_h +263.725 kcal/mol
-        -analytic -1.6907e+002 -4.9200e-002 4.7499e+003 6.4687e+001 7.4168e+001
-#       -Range: 0-300
-
-# Na(Glyc), Na(CH3OCO2)
-      + 1.0000 Na+ + 1.0000 C2H4O3  =  Na(CH3OCO2)  + 1.0000 H+
-        -llnl_gamma         3.0           
-        log_k    -3.7838
-        -delta_h +212.299 kcal/mol
-        -analytic 6.5651e+000 -4.5298e-003 -2.4464e+003 -1.5701e+000 2.7550e+005
-#       -Range: 0-300
-
-# Na(Glyc)2-, Na(CH3OCO2)2-
-      + 2.0000 C2H4O3 + 1.0000 Na+  =  Na(CH3OCO2)2-  + 2.0000 H+
-        -llnl_gamma         3.0           
-        log_k    -7.7076
-        -delta_h +369.684 kcal/mol
-        -analytic -2.9181e+002 -5.8674e-002 9.4836e+003 1.0904e+002 1.4807e+002
-#       -Range: 0-300
-
-# Na(Lac), Na(CH3CH2OCO2)
-      + 1.0000 Na+ + 1.0000 C3H6O3  =  Na(CH3CH2OCO2)  + 1.0000 H+
-        -llnl_gamma         3.0           
-        log_k    -3.8131
-        -delta_h +221.669 kcal/mol
-        -analytic -8.9871e+000 -6.2002e-003 -2.1368e+003 4.2449e+000 3.2856e+005
-#       -Range: 0-300
-
-# Na(Lac)2-, Na(CH3CH2OCO2)2-
-      + 2.0000 C3H6O3 + 1.0000 Na+  =  Na(CH3CH2OCO2)2-  + 2.0000 H+
-        -llnl_gamma         3.0           
-        log_k    -7.7559
-        -delta_h +388.006 kcal/mol
-        -analytic 5.9524e+001 -8.7468e-003 -1.2721e+004 -1.5993e+001 1.5628e+006
-#       -Range: 0-300
-
-# Na(Pent), Na(CH3(CH2)3CO2)
-      + 1.0000 C4H9COOH + 1.0000 Na+  =  Na(CH3(CH2)3CO2)  + 1.0000 H+
-        -llnl_gamma         3.0           
-        log_k    -4.8173
-        -delta_h +192.009 kcal/mol
-        -analytic 8.1540e+000 -4.2441e-004 -5.2875e+003 -1.5765e+000 7.8307e+005
-#       -Range: 0-300
-
-# Na(Pent)2-, Na(CH3(CH2)3CO2)2-
-      + 2.0000 C4H9COOH + 1.0000 Na+  =  Na(CH3(CH2)3CO2)2-  + 2.0000 H+
-        -llnl_gamma         3.0           
-        log_k    -9.9645
-        -delta_h +327.929 kcal/mol
-        -analytic 3.8577e+001 7.5820e-004 -1.6661e+004 -8.2211e+000 2.4438e+006
-#       -Range: 0-300
-
-# Na(Prop), Na(CH3CH2CO2)
-      + 1.0000 C2H5COOH + 1.0000 Na+  =  Na(CH3CH2CO2)  + 1.0000 H+
-        -llnl_gamma         3.0           
-        log_k    -4.8466
-        -delta_h +180.229 kcal/mol
-        -analytic 1.7028e+000 -3.1352e-003 -2.9697e+003 -1.0967e-001 4.1170e+005
-#       -Range: 0-300
-
-# Na(Prop)2-, Na(CH3CH2CO2)2-
-      + 2.0000 C2H5COOH + 1.0000 Na+  =  Na(CH3CH2CO2)2-  + 2.0000 H+
-        -llnl_gamma         3.0           
-        log_k    -10.0026
-        -delta_h +305.289 kcal/mol
-        -analytic 6.6077e+001 -6.9347e-003 -1.4292e+004 -1.8630e+001 1.7811e+006
-#       -Range: 0-300
-
-# Ni(Ala)+, Ni(C3H6NO2)+
-      + 1.0000 Ni+2 + 1.0000 C3H7NO2  =  Ni(C3H6NO2)+  + 1.0000 H+
-        -llnl_gamma         3.0           
-        log_k    -4.5249
-        -delta_h +137.131 kcal/mol
-        -analytic 1.1604e+000 4.6374e-003 -4.1009e+003 7.4132e-001 4.3245e+005
-#       -Range: 0-300
-
-# Ni(Ala)2, Ni(C3H6NO2)2
-      + 2.0000 C3H7NO2 + 1.0000 Ni+2  =  Ni(C3H6NO2)2  + 2.0000 H+
-        -llnl_gamma         3.0           
-        log_k    -10.2291
-        -delta_h +262.972 kcal/mol
-        -analytic 3.1888e+001 9.4817e-003 -1.1655e+004 -8.0444e+000 1.2513e+006
-#       -Range: 0-300
-
-# Ni(But)+, Ni(CH3(CH2)2CO2)+
-      + 1.0000 Ni+2 + 1.0000 C3H7COOH  =  Ni(CH3(CH2)2CO2)+  + 1.0000 H+
-        -llnl_gamma         3.0           
-        log_k    -3.0676
-        -delta_h +143.687 kcal/mol
-        -analytic -1.1210e+001 7.7237e-004 -1.8584e+003 3.5695e+000 4.7362e+005
-#       -Range: 0-300
-
-# Ni(But)2, Ni(CH3(CH2)2CO2)2
-      + 2.0000 C3H7COOH + 1.0000 Ni+2  =  Ni(CH3(CH2)2CO2)2  + 2.0000 H+
-        -llnl_gamma         3.0           
-        log_k    -6.7459
-        -delta_h +274.625 kcal/mol
-        -analytic -3.4716e+000 4.8213e-003 -6.7033e+003 1.1666e+000 1.3261e+006
-#       -Range: 0-300
-
-# Ni(For)+, Ni(CHO2)+
-      + 1.0000 Ni+2 + 1.0000 HCOOH  =  Ni(CHO2)+  + 1.0000 H+
-        -llnl_gamma         3.0           
-        log_k    -1.8831
-        -delta_h +117.573 kcal/mol
-        -analytic -4.4750e-001 -1.7720e-003 -2.1850e+002 -5.1560e-001 9.8346e+004
-#       -Range: 0-300
-
-# Ni(For)2, Ni(CHO2)2
-      + 2.0000 HCOOH + 1.0000 Ni+2  =  Ni(CHO2)2  + 2.0000 H+
-        -llnl_gamma         3.0           
-        log_k    -4.4061
-        -delta_h +223.287 kcal/mol
-        -analytic -1.1886e+001 -5.7362e-003 6.8286e+002 2.3397e+000 9.9533e+004
-#       -Range: 0-300
-
-# Ni(Gly)+, Ni(C2H4NO2)+
-      + 1.0000 Ni+2 + 1.0000 C2H5NO2  =  Ni(C2H4NO2)+  + 1.0000 H+
-        -llnl_gamma         3.0           
-        log_k    -3.6482
-        -delta_h +129.289 kcal/mol
-        -analytic -4.6499e+000 4.5579e-003 -2.3704e+003 1.9662e+000 2.4331e+005
-#       -Range: 0-300
-
-# Ni(Gly)2, Ni(C2H4NO2)2
-      + 2.0000 C2H5NO2 + 1.0000 Ni+2  =  Ni(C2H4NO2)2  + 2.0000 H+
-        -llnl_gamma         3.0           
-        log_k    -8.5065
-        -delta_h +246.055 kcal/mol
-        -analytic 7.2186e-001 5.9661e-003 -6.4762e+003 1.3110e+000 6.6544e+005
-#       -Range: 0-300
-
-# Ni(Glyc)+, Ni(CH3OCO2)+
-      + 1.0000 Ni+2 + 1.0000 C2H4O3  =  Ni(CH3OCO2)+  + 1.0000 H+
-        -llnl_gamma         3.0           
-        log_k    -1.5738
-        -delta_h +171.125 kcal/mol
-        -analytic -1.0297e+000 -1.2447e-004 -1.2044e+003 1.0906e-001 2.9085e+005
-#       -Range: 0-300
-
-# Ni(Glyc)2, Ni(CH3OCO2)2
-      + 2.0000 C2H4O3 + 1.0000 Ni+2  =  Ni(CH3OCO2)2  + 2.0000 H+
-        -llnl_gamma         3.0           
-        log_k    -3.657
-        -delta_h +330.154 kcal/mol
-        -analytic -1.0354e+001 -1.4250e-003 -2.4189e+003 3.2017e+000 6.5173e+005
-#       -Range: 0-300
-
-# Ni(Lac)+, Ni(CH3CH2OCO2)+
-      + 1.0000 Ni+2 + 1.0000 C3H6O3  =  Ni(CH3CH2OCO2)+  + 1.0000 H+
-        -llnl_gamma         3.0           
-        log_k    -2.2731
-        -delta_h +179.581 kcal/mol
-        -analytic -5.3952e+000 3.0639e-004 -1.6023e+003 1.7361e+000 3.6640e+005
-#       -Range: 0-300
-
-# Ni(Lac)2, Ni(CH3CH2OCO2)2
-      + 2.0000 C3H6O3 + 1.0000 Ni+2  =  Ni(CH3CH2OCO2)2  + 2.0000 H+
-        -llnl_gamma         3.0           
-        log_k    -4.7961
-        -delta_h +346.896 kcal/mol
-        -analytic 1.3452e+001 3.7748e-003 -5.8913e+003 -4.5655e+000 1.0409e+006
-#       -Range: 0-300
-
-# Ni(Pent)+, Ni(CH3(CH2)3CO2)+
-      + 1.0000 C4H9COOH + 1.0000 Ni+2  =  Ni(CH3(CH2)3CO2)+  + 1.0000 H+
-        -llnl_gamma         3.0           
-        log_k    -3.127
-        -delta_h +150.126 kcal/mol
-        -analytic -1.8027e+001 2.5673e-003 -2.8802e+003 6.4190e+000 7.0514e+005
-#       -Range: 0-300
-
-# Ni(Pent)2, Ni(CH3(CH2)3CO2)2
-      + 2.0000 C4H9COOH + 1.0000 Ni+2  =  Ni(CH3(CH2)3CO2)2  + 2.0000 H+
-        -llnl_gamma         3.0           
-        log_k    -6.8741
-        -delta_h +286.892 kcal/mol
-        -analytic -1.4118e+001 9.0210e-003 -1.0307e+004 6.7035e+000 2.0075e+006
-#       -Range: 0-300
-
-# Ni(Prop)+, Ni(CH3CH2CO2)+
-      + 1.0000 C2H5COOH + 1.0000 Ni+2  =  Ni(CH3CH2CO2)+  + 1.0000 H+
-        -llnl_gamma         3.0           
-        log_k    -3.4561
-        -delta_h +137.936 kcal/mol
-        -analytic -7.2594e+000 1.0617e-003 -1.9069e+003 2.0708e+000 4.2443e+005
-#       -Range: 0-300
-
-# Ni(Prop)2, Ni(CH3CH2CO2)2
-      + 2.0000 C2H5COOH + 1.0000 Ni+2  =  Ni(CH3CH2CO2)2  + 2.0000 H+
-        -llnl_gamma         3.0           
-        log_k    -7.4532
-        -delta_h +263.708 kcal/mol
-        -analytic -3.7965e+001 -1.2697e-004 -3.6918e+003 1.2846e+001 9.9382e+005
-#       -Range: 0-300
-
-# Nonanal, CH3(CH2)7CHO
-      + 3.5000 C2H4 + 1.0000 CH3COOH  =  CH3(CH2)7CHO  + 0.5000 O2
-        -llnl_gamma           3.0
-        log_k    -949.8594
-        -delta_h +89.060 kcal/mol
-        -analytic -6.6011e+001 -2.4799e-002 1.8885e+003 2.3966e+001 2.9487e+001
-#       -Range: 0-300
-
-# Nonanoate, C9H17O2-
-      + 4.5000 CH3COOH  =  C9H17O2-  + 3.5000 O2  + 1.0000 H+
-        -llnl_gamma           4.0
-        log_k    -4.728
-        -delta_h +156.990 kcal/mol
-        -analytic -2.9242e+002 -2.3233e-002 -6.6303e+004 1.0260e+002 -1.0345e+003
-#       -Range: 0-300
-
-# Nonanoic_acid, C9H18O2
-        + 4.5000 CH3COOH  =  C9H18O2  + 3.5000 O2
-        -llnl_gamma           3.0
-        log_k    -902.1429
-        -delta_h +156.530 kcal/mol
-        -analytic 7.6545e+002 1.2327e-001 -1.2782e+005 -2.7455e+002 3.7974e+006
-#       -Range: 0-300
-
-# Octanal, CH3(CH2)6CHO
-      + 3.0000 C2H4 + 1.0000 CH3COOH  =  CH3(CH2)6CHO  + 0.5000 O2
-        -llnl_gamma           3.0
-        log_k    -841.0644
-        -delta_h +83.550 kcal/mol
-        -analytic -5.5236e+001 -2.0015e-002 -3.6255e+002 1.9863e+001 -5.6412e+000
-#       -Range: 0-300
-
-# Octanoate, C7H15COO-
-      + 4.0000 CH3COOH  =  C7H15COO-  + 3.0000 O2  + 1.0000 H+
-        -llnl_gamma           4.0
-        log_k    -4.8965
-        -delta_h +151.580 kcal/mol
-        -analytic -2.6026e+002 -2.5391e-002 -5.6736e+004 9.2101e+001 -8.8524e+002
-#       -Range: 0-300
-
-# Octanoic_acid, C7H15COOH
-        + 4.0000 CH3COOH  =  C7H15COOH  + 3.0000 O2
-        -llnl_gamma           3.0
-        log_k    -793.3332
-        -delta_h +151.050 kcal/mol
-        -analytic -1.9247e+001 1.0829e-002 -7.1544e+004 7.6349e+000 1.0441e+006
-#       -Range: 0-300
-
-# Oxalate, C2O4-2
-    + 1.5000 O2 + 1.0000 CH3COOH  =  C2O4-2  + 2.0000 H+  + 1.0000 H2O
-        -llnl_gamma           4.0
-        log_k    -1.2703
-        -delta_h +195.600 kcal/mol
-        -analytic -6.1367e+001 -6.7813e-002 2.9725e+004 3.0857e+001 4.6385e+002
-#       -Range: 0-300
-
-# Oxalic_acid, C2H2O4
-    + 2.0000 HCO3- + 2.0000 H+  =  C2H2O4  + 0.5000 O2  + 1.0000 H2O
-        -llnl_gamma           3.0
-        log_k    -41.9377
-        -delta_h +194.580 kcal/mol
-        -analytic -3.4531E+02 -3.8017E-02 -4.9420E+02 1.2783E+02 3.4954E-01
-#       -Range: 0-300
-
-# Pb(Ala)+, Pb(C3H6NO2)+
-      + 1.0000 Pb+2 + 1.0000 C3H7NO2  =  Pb(C3H6NO2)+  + 1.0000 H+
-        -llnl_gamma         3.0           
-        log_k    -5.3649
-        -delta_h +120.275 kcal/mol
-        -analytic -2.6624e+001 4.7189e-003 -2.0605e+003 9.9803e+000 1.8534e+005
-#       -Range: 0-300
-
-# Pb(Ala)2, Pb(C3H6NO2)2
-      + 2.0000 C3H7NO2 + 1.0000 Pb+2  =  Pb(C3H6NO2)2  + 2.0000 H+
-        -llnl_gamma         3.0           
-        log_k    -12.4897
-        -delta_h +239.191 kcal/mol
-        -analytic -9.5305e+000 7.6294e-006 -1.1822e+004 9.6291e+000 1.1454e+006
-#       -Range: 0-300
-
-# Pb(But)+, Pb(CH3(CH2)2CO2)+
-      + 1.0000 Pb+2 + 1.0000 C3H7COOH  =  Pb(CH3(CH2)2CO2)+  + 1.0000 H+
-        -llnl_gamma         3.0           
-        log_k    -3.0075
-        -delta_h +126.856 kcal/mol
-        -analytic -2.1474e+001 2.8958e-003 -8.4396e+002 6.9308e+000 2.9372e+005
-#       -Range: 0-300
-
-# Pb(But)2, Pb(CH3(CH2)2CO2)2
-      + 2.0000 C3H7COOH + 1.0000 Pb+2  =  Pb(CH3(CH2)2CO2)2  + 2.0000 H+
-        -llnl_gamma         3.0           
-        log_k    -6.6359
-        -delta_h +253.472 kcal/mol
-        -analytic 2.0254e+001 4.4997e-003 -9.9101e+003 -4.4607e+000 1.4291e+006
-#       -Range: 0-300
-
-# Pb(For)+, Pb(CHO2)+
-      + 1.0000 Pb+2 + 1.0000 HCOOH  =  Pb(CHO2)+  + 1.0000 H+
-        -llnl_gamma         3.0           
-        log_k    -1.8633
-        -delta_h +100.688 kcal/mol
-        -analytic 6.0621e+000 1.9339e-003 -3.7110e+002 -2.9296e+000 -5.7925e+000
-#       -Range: 0-300
-
-# Pb(For)2, Pb(CHO2)2
-      + 2.0000 HCOOH + 1.0000 Pb+2  =  Pb(CHO2)2  + 2.0000 H+
-        -llnl_gamma         3.0           
-        log_k    -4.3658
-        -delta_h +202.038 kcal/mol
-        -analytic 2.6259e+001 -4.0425e-003 -3.3586e+003 -8.4717e+000 2.5027e+005
-#       -Range: 0-300
-
-# Pb(Gly)+, Pb(C2H4NO2)+
-      + 1.0000 Pb+2 + 1.0000 C2H5NO2  =  Pb(C2H4NO2)+  + 1.0000 H+
-        -llnl_gamma         3.0           
-        log_k    -4.3086
-        -delta_h +112.312 kcal/mol
-        -analytic -1.8673e+001 6.5915e-003 -1.1000e+003 6.3328e+000 3.8522e+004
-#       -Range: 0-300
-
-# Pb(Gly)2, Pb(C2H4NO2)2
-      + 2.0000 C2H5NO2 + 1.0000 Pb+2  =  Pb(C2H4NO2)2  + 2.0000 H+
-        -llnl_gamma         3.0           
-        log_k    -10.6968
-        -delta_h +222.992 kcal/mol
-        -analytic 8.2909e+000 3.4522e-003 -9.2596e+003 1.1906e+000 7.2077e+005
-#       -Range: 0-300
-
-# Pb(Glyc)+, Pb(CH3OCO2)+
-      + 1.0000 Pb+2 + 1.0000 C2H4O3  =  Pb(CH3OCO2)+  + 1.0000 H+
-        -llnl_gamma         3.0           
-        log_k    -1.5335
-        -delta_h +154.267 kcal/mol
-        -analytic -1.4773e+001 6.3698e-004 -2.3399e+002 5.0111e+000 1.2864e+005
-#       -Range: 0-300
-
-# Pb(Glyc)2, Pb(CH3OCO2)2
-      + 2.0000 C2H4O3 + 1.0000 Pb+2  =  Pb(CH3OCO2)2  + 2.0000 H+
-        -llnl_gamma         3.0           
-        log_k    -3.5873
-        -delta_h +308.946 kcal/mol
-        -analytic 1.1096e+001 -3.0559e-003 -5.7676e+003 -1.2814e+000 7.7865e+005
-#       -Range: 0-300
-
-# Pb(Lac)+, Pb(CH3CH2OCO2)+
-      + 1.0000 Pb+2 + 1.0000 C3H6O3  =  Pb(CH3CH2OCO2)+  + 1.0000 H+
-        -llnl_gamma         3.0           
-        log_k    -1.5833
-        -delta_h +163.610 kcal/mol
-        -analytic -1.3871e+001 2.6871e-003 -5.0054e+002 4.4527e+000 1.9242e+005
-#       -Range: 0-300
-
-# Pb(Lac)2, Pb(CH3CH2OCO2)2
-      + 2.0000 C3H6O3 + 1.0000 Pb+2  =  Pb(CH3CH2OCO2)2  + 2.0000 H+
-        -llnl_gamma         3.0           
-        log_k    -3.676
-        -delta_h +327.120 kcal/mol
-        -analytic -4.4899e+000 -2.4870e-003 -6.4849e+003 4.8300e+000 1.0115e+006
-#       -Range: 0-300
-
-# Pb(Pent)+, Pb(CH3(CH2)3CO2)+
-      + 1.0000 C4H9COOH + 1.0000 Pb+2  =  Pb(CH3(CH2)3CO2)+  + 1.0000 H+
-        -llnl_gamma         3.0           
-        log_k    -3.0471
-        -delta_h +133.322 kcal/mol
-        -analytic -2.4746e+001 5.6511e-003 -1.9305e+003 8.3485e+000 5.2061e+005
-#       -Range: 0-300
-
-# Pb(Pent)2, Pb(CH3(CH2)3CO2)2
-      + 2.0000 C4H9COOH + 1.0000 Pb+2  =  Pb(CH3(CH2)3CO2)2  + 2.0000 H+
-        -llnl_gamma         3.0           
-        log_k    -6.7246
-        -delta_h +265.793 kcal/mol
-        -analytic -2.7005e+001 3.4894e-003 -1.1468e+004 1.4273e+001 1.9937e+006
-#       -Range: 0-300
-
-# Pb(Prop)+, Pb(CH3CH2CO2)+
-      + 1.0000 C2H5COOH + 1.0000 Pb+2  =  Pb(CH3CH2CO2)+  + 1.0000 H+
-        -llnl_gamma         3.0           
-        log_k    -2.5567
-        -delta_h +122.252 kcal/mol
-        -analytic -1.6614e+001 2.8882e-003 -8.1215e+002 5.2485e+000 2.6253e+005
-#       -Range: 0-300
-
-# Pb(Prop)2, Pb(CH3CH2CO2)2
-      + 2.0000 C2H5COOH + 1.0000 Pb+2  =  Pb(CH3CH2CO2)2  + 2.0000 H+
-        -llnl_gamma         3.0           
-        log_k    -6.1631
-        -delta_h +244.164 kcal/mol
-        -analytic -8.3280e+000 2.5204e-004 -6.9233e+003 5.1398e+000 1.1223e+006
-#       -Range: 0-300
-
-# Pentanal, CH3(CH2)3CHO
-      + 1.5000 C2H4 + 1.0000 CH3COOH  =  CH3(CH2)3CHO  + 0.5000 O2
-        -llnl_gamma           3.0
-        log_k    -514.6206
-        -delta_h +67.100 kcal/mol
-        -analytic -2.2868e+001 -5.6572e-003 -7.1000e+003 7.5357e+000 -1.1078e+002
-#       -Range: 0-300
-
-# Pentanoate, C4H9COO-
-        + 1.0000 C4H9COOH  =  C4H9COO-  + 1.0000 H+
-        -llnl_gamma           4.0
-        log_k    -4.8452
-        -delta_h +134.380 kcal/mol
-        -analytic -7.1959e+001 -2.5255e-002 1.5595e+003 2.8045e+001 2.4355e+001
-#       -Range: 0-300
-
-# Pentanoic_acid, C4H9COOH
-      + 5.0000 HCO3- + 5.0000 H+  =  C4H9COOH  + 6.5000 O2
-        -llnl_gamma           3.0
-        log_k    -467.5638
-        -delta_h +133.690 kcal/mol
-        -analytic -4.1508E+03 -7.0450E-01 -6.2821E+02 1.5740E+03 -6.3823E-01
-#       -Range: 0-300
-
-# Phenol, C6H5OH
-    + 6.0000 HCO3- + 6.0000 H+  =  C6H5OH  + 7.0000 O2  + 3.0000 H2O
-        -llnl_gamma           3.0
-        log_k    -503.3718
-        -delta_h +36.640 kcal/mol
-        -analytic -4.4638E+03 -7.4406E-01 -6.3959E+02 1.6908E+03 -7.2665E-01
-#       -Range: 0-300
-
-# Phenylalanine, C9H11NO2
-    + 4.5000 C2H5NO2  =  C9H11NO2  + 3.5000 NH3  + 3.2500 O2  + 0.5000 H2O
-        -llnl_gamma           3.0
-        log_k    -715.0646
-        -delta_h +110.080 kcal/mol
-        -analytic 4.3141e+002 9.9794e-002 -1.0397e+005 -1.5181e+002 3.1041e+006
-#       -Range: 0-300
-
-# Pimelate, C7H10O4-2
-    + 3.5000 CH3COOH  =  C7H10O4-2  + 2.0000 H+  + 1.0000 H2O  + 1.0000 O2
-        -llnl_gamma           4.0
-        log_k    -4.486
-        -delta_h +234.040 kcal/mol
-        -analytic -1.8597e+002 -7.3478e-002 -1.8772e+004 7.3883e+001 -2.9286e+002
-#       -Range: 0-300
-
-# Pimelic_acid, C7H12O4
-      + 3.5000 CH3COOH  =  C7H12O4  + 1.0000 H2O  + 1.0000 O2
-        -llnl_gamma           3.0
-        log_k    -575.0718
-        -delta_h +253.720 kcal/mol
-        -analytic -8.7817e+001 -1.7044e-002 -1.9448e+004 3.2348e+001 -3.0344e+002
-#       -Range: 0-300
-
-# Propanal, CH3CH2CHO
-      + 1.0000 CH3COOH + 0.5000 C2H4  =  CH3CH2CHO  + 0.5000 O2
-        -llnl_gamma           3.0
-        log_k    -296.0849
-        -delta_h +57.360 kcal/mol
-        -analytic -1.2713e+000 3.9198e-003 -1.1322e+004 -6.8971e-001 -1.7667e+002
-#       -Range: 0-300
-
-# Propane, C3H8
-      + 1.5000 C2H6 + 0.2500 O2  =  C3H8  + 0.5000 H2O
-        -llnl_gamma           3.0
-        log_k    -363.0881
-        -delta_h +30.490 kcal/mol
-        -analytic -6.4646e+001 -1.3427e-002 9.8352e+003 2.3379e+001 -3.1351e+005
-#       -Range: 0-300
-
-#C7H8 from J.Thom
-        CH4 + C6H6 = C7H8 + H2
-	-llnl_gamma           3.0
-        log_k -7.82476
-        -analytic -6.78979e1 -1.31838e-2 -1.34773e0 2.58679e1 9.83945e-1
-#       -Range: 0-300
-
-# Propanoate, C2H5COO-
-        + 1.0000 C2H5COOH  =  C2H5COO-  + 1.0000 H+
-        -llnl_gamma           4.0
-        log_k    -4.8892
-        -delta_h +122.630 kcal/mol
-        -analytic -9.5201e+001 -3.2154e-002 2.0655e+003 3.7566e+001 3.2258e+001
-#       -Range: 0-300
-
-# C2H5COOH, C2H5COOH
-      + 3.0000 HCO3- + 3.0000 H+  =  C2H5COOH  + 3.5000 O2
-        -llnl_gamma           3.0
-        log_k    -250.1276
-        -delta_h +122.470 kcal/mol
-        -analytic -2.2143E+03 -3.6918E-01 -5.6115E+02 8.3892E+02 -1.6485E-01
-#       -Range: 0-300
-
-# Sebacate, C10H16O4-2
-    + 5.0000 CH3COOH  =  C10H16O4-2  + 2.5000 O2  + 2.0000 H+  + 1.0000 H2O
-        -llnl_gamma           4.0
-        log_k    -4.5446
-        -delta_h +246.230 kcal/mol
-        -analytic -2.7931e+002 -6.9587e-002 -4.8910e+004 1.0481e+002 -7.6312e+002
-#       -Range: 0-300
-
-# Sebacic_acid, C10H18O4
-      + 5.0000 CH3COOH  =  C10H18O4  + 2.5000 O2  + 1.0000 H2O
-        -llnl_gamma           3.0
-        log_k    -904.7629
-        -delta_h +246.000 kcal/mol
-        -analytic -2.2715e+002 -2.7047e-002 -4.8330e+004 8.1858e+001 -7.5408e+002
-#       -Range: 0-300
-
-# Serine, C3H7NO3
-    + 1.5000 C2H5NO2 + 0.5000 H2O  =  C3H7NO3  + 0.5000 NH3  + 0.2500 O2
-        -llnl_gamma           3.0
-        log_k    -189.3549
-        -delta_h +170.800 kcal/mol
-        -analytic -3.4133e+001 -7.9911e-005 -6.6066e+003 1.1810e+001 -1.0308e+002
-#       -Range: 0-300
-
-# Sr(Ala)+, Sr(C3H6NO2)+
-      + 1.0000 Sr+2 + 1.0000 C3H7NO2  =  Sr(C3H6NO2)+  + 1.0000 H+
-        -llnl_gamma         3.0           
-        log_k    -9.6244
-        -delta_h +247.624 kcal/mol
-        -analytic -1.5372e-001 6.3659e-003 -5.3387e+003 9.4940e-001 3.7366e+005
-#       -Range: 0-300
-
-# Sr(Ala)2, Sr(C3H6NO2)2
-      + 2.0000 C3H7NO2 + 1.0000 Sr+2  =  Sr(C3H6NO2)2  + 2.0000 H+
-        -llnl_gamma         3.0           
-        log_k    -19.7391
-        -delta_h +363.933 kcal/mol
-        -analytic 2.2701e+001 5.7649e-003 -1.5582e+004 -2.6780e+000 1.3116e+006
-#       -Range: 0-300
-
-# Sr(But)+, Sr(CH3(CH2)2CO2)+
-      + 1.0000 Sr+2 + 1.0000 C3H7COOH  =  Sr(CH3(CH2)2CO2)+  + 1.0000 H+
-        -llnl_gamma         3.0           
-        log_k    -4.6876
-        -delta_h +257.725 kcal/mol
-        -analytic 3.9063e+000 4.6099e-003 -3.2349e+003 -1.7801e+000 4.7152e+005
-#       -Range: 0-300
-
-# Sr(But)2, Sr(CH3(CH2)2CO2)2
-      + 2.0000 C3H7COOH + 1.0000 Sr+2  =  Sr(CH3(CH2)2CO2)2  + 2.0000 H+
-        -llnl_gamma         3.0           
-        log_k    -9.716
-        -delta_h +383.903 kcal/mol
-        -analytic -7.5798e+000 1.7956e-003 -9.0604e+003 4.8509e+000 1.3997e+006
-#       -Range: 0-300
-
-# Sr(For)+, Sr(CHO2)+
-      + 1.0000 Sr+2 + 1.0000 HCOOH  =  Sr(CHO2)+  + 1.0000 H+
-        -llnl_gamma         3.0           
-        log_k    -2.3632
-        -delta_h +233.167 kcal/mol
-        -analytic -7.7187e+000 -1.6025e-003 -1.4308e+002 2.3659e+000 4.1368e+004
-#       -Range: 0-300
-
-# Sr(For)2, Sr(CHO2)2
-      + 2.0000 HCOOH + 1.0000 Sr+2  =  Sr(CHO2)2  + 2.0000 H+
-        -llnl_gamma         3.0           
-        log_k    -5.2857
-        -delta_h +335.415 kcal/mol
-        -analytic 1.2568e+001 -4.6580e-003 -2.6237e+003 -4.2863e+000 2.6225e+005
-#       -Range: 0-300
-
-# Sr(Gly)+, Sr(C2H4NO2)+
-      + 1.0000 Sr+2 + 1.0000 C2H5NO2  =  Sr(C2H4NO2)+  + 1.0000 H+
-        -llnl_gamma         3.0           
-        log_k    -8.8283
-        -delta_h +239.307 kcal/mol
-        -analytic 2.8102e+000 7.4407e-003 -4.2138e+003 -8.6544e-001 2.1596e+005
-#       -Range: 0-300
-
-# Sr(Gly)2, Sr(C2H4NO2)2
-      + 2.0000 C2H5NO2 + 1.0000 Sr+2  =  Sr(C2H4NO2)2  + 2.0000 H+
-        -llnl_gamma         3.0           
-        log_k    -18.1764
-        -delta_h +347.420 kcal/mol
-        -analytic -2.8343e+001 -5.5578e-004 -9.2508e+003 1.3694e+001 6.6583e+005
-#       -Range: 0-300
-
-# Sr(Glyc)+, Sr(CH3OCO2)+
-      + 1.0000 Sr+2 + 1.0000 C2H4O3  =  Sr(CH3OCO2)+  + 1.0000 H+
-        -llnl_gamma         3.0           
-        log_k    -2.5237
-        -delta_h +286.078 kcal/mol
-        -analytic -6.4133e+000 5.4199e-004 -1.3135e+003 2.2348e+000 2.3242e+005
-#       -Range: 0-300
-
-# Sr(Glyc)2, Sr(CH3OCO2)2
-      + 2.0000 C2H4O3 + 1.0000 Sr+2  =  Sr(CH3OCO2)2  + 2.0000 H+
-        -llnl_gamma         3.0           
-        log_k    -5.3971
-        -delta_h +441.109 kcal/mol
-        -analytic 1.3286e+001 -5.0599e-004 -5.9522e+003 -3.1148e+000 8.1395e+005
-#       -Range: 0-300
-
-# Sr(Lac)+, Sr(CH3CH2OCO2)+
-      + 1.0000 Sr+2 + 1.0000 C3H6O3  =  Sr(CH3CH2OCO2)+  + 1.0000 H+
-        -llnl_gamma         3.0           
-        log_k    -2.8829
-        -delta_h +295.697 kcal/mol
-        -analytic -4.0445e+000 1.9255e-003 -1.8712e+003 1.2700e+000 3.3209e+005
-#       -Range: 0-300
-
-# Sr(Lac)2, Sr(CH3CH2OCO2)2
-      + 2.0000 C3H6O3 + 1.0000 Sr+2  =  Sr(CH3CH2OCO2)2  + 2.0000 H+
-        -llnl_gamma         3.0           
-        log_k    -6.0561
-        -delta_h +459.421 kcal/mol
-        -analytic -1.4468e+001 -2.5097e-003 -6.2399e+003 7.4467e+000 1.0390e+006
-#       -Range: 0-300
-
-# Sr(Pent)+, Sr(CH3(CH2)3CO2)+
-      Sr+2  + 1.0000 C4H9COOH  =  Sr(CH3(CH2)3CO2)+  + 1.0000 H+
-        -llnl_gamma         3.0           
-        log_k    -5.0475
-        -delta_h +263.755 kcal/mol
-        -analytic -1.6735e+001 4.7533e-003 -3.4901e+003 5.9457e+000 6.4784e+005
-#       -Range: 0-300
-
-# Sr(Pent)2, Sr(CH3(CH2)3CO2)2
-      + 2.0000 C4H9COOH + 1.0000 Sr+2  =  Sr(CH3(CH2)3CO2)2  + 2.0000 H+
-        -llnl_gamma         3.0           
-        log_k    -10.3845
-        -delta_h +395.432 kcal/mol
-        -analytic -2.1107e+001 5.6147e-003 -1.2655e+004 1.1415e+001 2.0705e+006
-#       -Range: 0-300
-
-# Sr(Prop)+, Sr(CH3CH2CO2)+
-      Sr+2  + 1.0000 C2H5COOH  =  Sr(CH3CH2CO2)+  + 1.0000 H+
-        -llnl_gamma         3.0           
-        log_k    -4.6568
-        -delta_h +252.548 kcal/mol
-        -analytic -6.6891e+000 2.5586e-003 -2.4244e+003 2.0550e+000 3.8526e+005
-#       -Range: 0-300
-
-# Sr(Prop)2, Sr(CH3CH2CO2)2
-      + 2.0000 C2H5COOH + 1.0000 Sr+2  =  Sr(CH3CH2CO2)2  + 2.0000 H+
-        -llnl_gamma         3.0           
-        log_k    -9.653
-        -delta_h +374.036 kcal/mol
-        -analytic -1.7427e+001 2.9439e-004 -7.2086e+003 7.6682e+000 1.1487e+006
-#       -Range: 0-300
-
-# Suberate, C8H12O4-2
-    + 4.0000 CH3COOH  =  C8H12O4-2  + 2.0000 H+  + 1.5000 O2  + 1.0000 H2O
-        -llnl_gamma           4.0
-        log_k    -4.508
-        -delta_h +238.130 kcal/mol
-        -analytic -2.2072e+002 -7.2265e-002 -2.8694e+004 8.5459e+001 -4.4768e+002
-#       -Range: 0-300
-
-# Suberic_acid, C8H14O4
-      + 4.0000 CH3COOH  =  C8H14O4  + 1.5000 O2  + 1.0000 H2O
-        -llnl_gamma           3.0
-        log_k    -685.0983
-        -delta_h +237.760 kcal/mol
-        -analytic 3.0275e+002 3.8350e-002 -5.4760e+004 -1.0730e+002 1.5882e+006
-#       -Range: 0-300
-
-# Succinate, C4H4O4-2
-    + 2.0000 CH3COOH + 0.5000 O2  =  C4H4O4-2  + 2.0000 H+  + 1.0000 H2O
-        -llnl_gamma           4.0
-        log_k    -4.2075
-        -delta_h +217.350 kcal/mol
-        -analytic -1.2187e+002 -7.6672e-002 1.1465e+004 5.2865e+001 1.7894e+002
-#       -Range: 0-300
-
-# Succinic_acid, C4H6O4
-    + 4.0000 HCO3- + 4.0000 H+  =  C4H6O4  + 1.0000 H2O  + 3.5000 O2
-        -llnl_gamma           3.0
-        log_k    -249.5736
-        -delta_h +218.000 kcal/mol
-        -analytic -2.2145E+03 -3.6471E-01 -5.6115E+02 8.3864E+02 -1.6486E-01
-#       -Range: 0-300
-
-# Threonine, C4H9NO3
-    + 2.0000 C2H5NO2 + 1.0000 H2O  =  C4H9NO3  + 1.0000 NH3  + 1.0000 O2
-        -llnl_gamma           3.0
-        log_k    -298.0694
-        -delta_h +179.100 kcal/mol
-        -analytic -1.0140e+002 6.4713e-004 -2.0508e+004 3.5679e+001 -3.1999e+002
-#       -Range: 0-300
-
-# Toluene, C6H5CH3
-    + 7.0000 HCO3- + 7.0000 H+  =  C6H5CH3  + 9.0000 O2  + 3.0000 H2O
-        -llnl_gamma           3.0
-        log_k    -643.4017
-        -delta_h -3.28 kcal/mol
-        -analytic -5.7062E+03 -9.5845E-01 -6.8381E+02 2.1621E+03 -1.1553E+00
-#       -Range: 0-300
-
-# Tryptophan, C11H12N2O2
-    + 5.5000 C2H5NO2  =  C11H12N2O2  + 3.5000 NH3  + 3.2500 O2  + 2.5000 H2O
-        -llnl_gamma           3.0
-        log_k    -821.6547
-        -delta_h +97.800 kcal/mol
-        -analytic 2.0110e+002 6.4379e-002 -9.2769e+004 -6.7930e+001 2.8656e+006
-#       -Range: 0-300
-
-# Tyrosine, C9H11NO3
-    + 4.5000 C2H5NO2  =  C9H11NO3  + 3.5000 NH3  + 2.7500 O2  + 0.5000 H2O
-        -llnl_gamma           3.0
-        log_k    -685.9078
-        -delta_h +157.400 kcal/mol
-        -analytic 8.1097e+001 4.1846e-002 -7.3858e+004 -2.6230e+001 1.7718e+006
-#       -Range: 0-300
-
-# Undecanoate, C11H21O2-
-      + 5.5000 CH3COOH  =  C11H21O2-  + 4.5000 O2  + 1.0000 H+
-        -llnl_gamma           4.0
-        log_k    -4.9258
-        -delta_h +168.370 kcal/mol
-        -analytic -3.4192e+002 -1.8413e-002 -8.6143e+004 1.1839e+002 -1.3441e+003
-#       -Range: 0-300
-
-# Undecanoic_acid, C11H22O2
-        + 5.5000 CH3COOH  =  C11H22O2  + 4.5000 O2
-        -llnl_gamma           3.0
-        log_k    -1119.4911
-        -delta_h +167.870 kcal/mol
-        -analytic -3.8607e+002 -2.5829e-002 -8.4510e+004 1.3690e+002 -1.3186e+003
-#       -Range: 0-300
-
-# Urea, (NH2)2CO
-    + 2.0000 NH3 + 1.0000 HCO3- + 1.0000 H+  =  (NH2)2CO  + 2.0000 H2O
-        -llnl_gamma           3.0
-        log_k    -NH3(aq)
-        -delta_h +48.720 kcal/mol
-        -analytic 1.0904e+002 3.5979e-002 -6.9287e+002 -4.4776e+001 -1.0844e+001
-#       -Range: 0-300
-
-# Valine, C5H11NO2
-    + 2.5000 C2H5NO2 + 1.5000 H2O  =  C5H11NO2  + 2.2500 O2  + 1.5000 NH3
-        -llnl_gamma           3.0
-        log_k    +8.7263
-        -delta_h +147.300 kcal/mol
-        -analytic 3.7382e+001 2.7415e-002 -5.6188e+004 -1.2674e+001 1.1178e+006
-#       -Range: 0-300
-
-# Yb(But)+2, Yb(CH3(CH2)2CO2)+2
-      + 1.0000 Yb+3 + 1.0000 C3H7COOH  =  Yb(CH3(CH2)2CO2)+2  + 1.0000 H+
-        -llnl_gamma         3.0           
-        log_k    -2.1382
-        -delta_h +291.999 kcal/mol
-        -analytic -1.2860e+001 1.7057e-003 -2.0611e+003 4.3737e+000 5.6186e+005
-#       -Range: 0-300
-
-# Yb(But)2+, Yb(CH3(CH2)2CO2)2+
-      + 2.0000 C3H7COOH + 1.0000 Yb+3  =  Yb(CH3(CH2)2CO2)2+  + 2.0000 H+
-        -llnl_gamma         3.0           
-        log_k    -5.046
-        -delta_h +422.417 kcal/mol
-        -analytic -2.4830e+001 4.6045e-003 -5.0416e+003 8.6785e+000 1.2339e+006
-#       -Range: 0-300
-
-# Yb(For)+2, Yb(CHO2)+2
-      + 1.0000 Yb+3 + 1.0000 HCOOH  =  Yb(CHO2)+2  + 1.0000 H+
-        -llnl_gamma         3.0           
-        log_k    -1.0533
-        -delta_h +265.749 kcal/mol
-        -analytic -4.3955e+000 -1.0863e-003 -2.9561e+002 1.0868e+000 1.7552e+005
-#       -Range: 0-300
-
-# Yb(For)2+, Yb(CHO2)2+
-      + 2.0000 HCOOH + 1.0000 Yb+3  =  Yb(CHO2)2+  + 2.0000 H+
-        -llnl_gamma         3.0           
-        log_k    -2.8858
-        -delta_h +370.998 kcal/mol
-        -analytic 1.6276e+000 -3.1580e-003 -1.1548e+002 -2.0889e+000 1.7727e+005
-#       -Range: 0-300
-
-# Yb(Pent)+2, Yb(CH3(CH2)3CO2)+2
-      Yb+3  + 1.0000 C4H9COOH  =  Yb(CH3(CH2)3CO2)+2  + 1.0000 H+
-        -llnl_gamma         3.0           
-        log_k    -2.1675
-        -delta_h +298.479 kcal/mol
-        -analytic -2.3047e+001 2.8250e-003 -2.9411e+003 8.5036e+000 7.8951e+005
-#       -Range: 0-300
-
-# Yb(Pent)2+, Yb(CH3(CH2)3CO2)2+
-      + 2.0000 C4H9COOH + 1.0000 Yb+3  =  Yb(CH3(CH2)3CO2)2+  + 2.0000 H+
-        -llnl_gamma         3.0           
-        log_k    -5.1142
-        -delta_h +434.659 kcal/mol
-        -analytic -5.2700e+001 8.2187e-003 -7.2378e+003 1.9860e+001 1.8060e+006
-#       -Range: 0-300
-
-# Yb(Prop)+2, Yb(CH3CH2CO2)+2
-      Yb+3  + 1.0000 C2H5COOH  =  Yb(CH3CH2CO2)+2  + 1.0000 H+
-        -llnl_gamma         3.0           
-        log_k    -2.3266
-        -delta_h +286.522 kcal/mol
-        -analytic -6.7242e+000 2.3108e-003 -2.1680e+003 2.0842e+000 5.1913e+005
-#       -Range: 0-300
-
-# Yb(Prop)2+, Yb(CH3CH2CO2)2+
-      + 2.0000 C2H5COOH + 1.0000 Yb+3  =  Yb(CH3CH2CO2)2+  + 2.0000 H+
-        -llnl_gamma         3.0           
-        log_k    -5.3927
-        -delta_h +412.078 kcal/mol
-        -analytic -3.8113e+001 1.3154e-003 -3.4162e+003 1.3121e+001 1.0092e+006
-#       -Range: 0-300
-
-# Zn(Ala)+, Zn(C3H6NO2)+
-      + 1.0000 Zn+2 + 1.0000 C3H7NO2  =  Zn(C3H6NO2)+  + 1.0000 H+
-        -llnl_gamma         3.0           
-        log_k    -5.4147
-        -delta_h +161.048 kcal/mol
-        -analytic 1.2672e+001 6.7980e-003 -5.1247e+003 -3.5266e+000 5.1686e+005
-#       -Range: 0-300
-
-# Zn(Ala)2, Zn(C3H6NO2)2
-      + 2.0000 C3H7NO2 + 1.0000 Zn+2  =  Zn(C3H6NO2)2  + 2.0000 H+
-        -llnl_gamma         3.0           
-        log_k    -11.4994
-        -delta_h +283.389 kcal/mol
-        -analytic 4.4585e+001 1.2039e-002 -1.3805e+004 -1.1865e+001 1.4233e+006
-#       -Range: 0-300
-
-# Zn(But)+, Zn(CH3(CH2)2CO2)+
-      + 1.0000 Zn+2 + 1.0000 C3H7COOH  =  Zn(CH3(CH2)2CO2)+  + 1.0000 H+
-        -llnl_gamma         3.0           
-        log_k    -3.3682
-        -delta_h +166.539 kcal/mol
-        -analytic -1.6276e+001 9.6461e-004 -1.8810e+003 5.4462e+000 4.8622e+005
-#       -Range: 0-300
-
-# Zn(But)2, Zn(CH3(CH2)2CO2)2
-      + 2.0000 C3H7COOH + 1.0000 Zn+2  =  Zn(CH3(CH2)2CO2)2  + 2.0000 H+
-        -llnl_gamma         3.0           
-        log_k    -7.2956
-        -delta_h +296.560 kcal/mol
-        -analytic -1.3591e+001 4.2586e-003 -7.2513e+003 5.4031e+000 1.4233e+006
-#       -Range: 0-300
-
-# Zn(For)+, Zn(CHO2)+
-      + 1.0000 Zn+2 + 1.0000 HCOOH  =  Zn(CHO2)+  + 1.0000 H+
-        -llnl_gamma         3.0           
-        log_k    -1.9828
-        -delta_h +140.698 kcal/mol
-        -analytic -1.1156e+001 -2.5823e-003 7.3093e+001 3.4639e+000 1.0064e+005
-#       -Range: 0-300
-
-# Zn(For)2, Zn(CHO2)2
-      + 2.0000 HCOOH + 1.0000 Zn+2  =  Zn(CHO2)2  + 2.0000 H+
-        -llnl_gamma         3.0           
-        log_k    -4.5857
-        -delta_h +245.726 kcal/mol
-        -analytic -7.1074e-001 -3.3021e-003 -9.4938e+002 -1.0872e+000 2.6619e+005
-#       -Range: 0-300
-
-# Zn(Gly)+, Zn(C2H4NO2)+
-      + 1.0000 Zn+2 + 1.0000 C2H5NO2  =  Zn(C2H4NO2)+  + 1.0000 H+
-        -llnl_gamma         3.0           
-        log_k    -4.398
-        -delta_h +151.609 kcal/mol
-        -analytic 1.4690e+000 6.2605e-003 -3.1652e+003 -1.7705e-001 2.9610e+005
-#       -Range: 0-300
-
-# Zn(Gly)2, Zn(C2H4NO2)2
-      + 2.0000 C2H5NO2 + 1.0000 Zn+2  =  Zn(C2H4NO2)2  + 2.0000 H+
-        -llnl_gamma         3.0           
-        log_k    -9.7468
-        -delta_h +267.408 kcal/mol
-        -analytic -6.7271e+000 5.7103e-003 -7.3518e+003 4.5306e+000 7.7709e+005
-#       -Range: 0-300
-
-# Zn(Glyc)+, Zn(CH3OCO2)+
-      + 1.0000 Zn+2 + 1.0000 C2H4O3  =  Zn(CH3OCO2)+  + 1.0000 H+
-        -llnl_gamma         3.0           
-        log_k    -1.4536
-        -delta_h +194.550 kcal/mol
-        -analytic -1.1705e+001 -8.4917e-004 -8.2775e+002 4.0500e+000 2.9059e+005
-#       -Range: 0-300
-
-# Zn(Glyc)2, Zn(CH3OCO2)2
-      + 2.0000 C2H4O3 + 1.0000 Zn+2  =  Zn(CH3OCO2)2  + 2.0000 H+
-        -llnl_gamma         3.0           
-        log_k    -3.4371
-        -delta_h +353.139 kcal/mol
-        -analytic 6.2982e-001 9.5823e-004 -3.9294e+003 -1.4746e-001 8.1885e+005
-#       -Range: 0-300
-
-# Zn(Lac)+, Zn(CH3CH2OCO2)+
-      + 1.0000 Zn+2 + 1.0000 C3H6O3  =  Zn(CH3CH2OCO2)+  + 1.0000 H+
-        -llnl_gamma         3.0           
-        log_k    -1.6632
-        -delta_h +200.064 kcal/mol
-        -analytic -1.2294e+001 1.2442e-003 -1.5665e+003 4.7943e+000 3.2586e+005
-#       -Range: 0-300
-
-# Zn(Lac)2, Zn(CH3CH2OCO2)2
-      + 2.0000 C3H6O3 + 1.0000 Zn+2  =  Zn(CH3CH2OCO2)2  + 2.0000 H+
-        -llnl_gamma         3.0           
-        log_k    -3.9758
-        -delta_h +364.728 kcal/mol
-        -analytic 3.8951e+000 2.6835e-003 -7.1188e+003 1.0404e+000 1.1253e+006
-#       -Range: 0-300
-
-# Zn(Pent)+, Zn(CH3(CH2)3CO2)+
-      Zn+2  + 1.0000 C4H9COOH =  Zn(CH3(CH2)3CO2)+  + 1.0000 H+
-        -llnl_gamma         3.0           
-        log_k    -3.4869
-        -delta_h +172.896 kcal/mol
-        -analytic -1.1325e+001 4.3921e-003 -3.5920e+003 4.0708e+000 7.5781e+005
-#       -Range: 0-300
-
-# Zn(Pent)2, Zn(CH3(CH2)3CO2)2
-      + 2.0000 C4H9COOH + 1.0000 Zn+2  =  Zn(CH3(CH2)3CO2)2  + 2.0000 H+
-        -llnl_gamma         3.0           
-        log_k    -7.5243
-        -delta_h +308.690 kcal/mol
-        -analytic -1.2210e+001 1.0120e-002 -1.1570e+004 6.6228e+000 2.1453e+006
-#       -Range: 0-300
-
-# Zn(Prop)+, Zn(CH3CH2CO2)+
-      Zn+2  + 1.0000 C2H5COOH  =  Zn(CH3CH2CO2)+  + 1.0000 H+
-        -llnl_gamma         3.0           
-        log_k    -3.6467
-        -delta_h +160.939 kcal/mol
-        -analytic -1.2581e+001 1.0699e-003 -1.9249e+003 4.0899e+000 4.4167e+005
-#       -Range: 0-300
-
-# Zn(Prop)2, Zn(CH3CH2CO2)2
-      + 2.0000 C2H5COOH + 1.0000 Zn+2  =  Zn(CH3CH2CO2)2  + 2.0000 H+
-        -llnl_gamma         3.0           
-        log_k    -7.8029
-        -delta_h +285.915 kcal/mol
-        -analytic 5.0990e+000 6.7118e-003 -7.1926e+003 -2.0259e+000 1.2684e+006
-#       -Range: 0-300
-
-# a-Aminobutyric_acid, C4H9NO2
-    + 2.0000 C2H5NO2 + 1.0000 H2O  =  C4H9NO2  + 1.5000 O2  + 1.0000 NH3
-        -llnl_gamma           3.0
-        log_k    +8.5576
-        -delta_h +138.180 kcal/mol
-        -analytic -1.4296e+002 -5.6984e-004 -2.6712e+004 5.0706e+001 -4.1677e+002
-#       -Range: 0-300
-
-# m-Toluate, C8H7O2-
-    + 4.0000 CH3COOH  =  C8H7O2-  + 4.0000 H2O  + 1.0000 H+  + 1.0000 O2
-        -llnl_gamma           4.0
-        log_k    -1.9205
-        -delta_h +95.350 kcal/mol
-        -analytic -2.1064e+002 -3.7768e-002 -1.3591e+004 7.7265e+001 -2.1201e+002
-#       -Range: 0-300
-
-# m-Toluic_acid, C8H8O2
-      + 4.0000 CH3COOH  =  C8H8O2  + 4.0000 H2O  + 1.0000 O2
-        -llnl_gamma           3.0
-        log_k    +2.3383
-        -delta_h +95.450 kcal/mol
-        -analytic -3.8131e+000 4.7688e-003 -2.3805e+004 1.3041e+000 6.1998e+005
-#       -Range: 0-300
-
-# n-Butane, C4H10
-      + 2.0000 C2H6 + 0.5000 O2  =  C4H10  + 1.0000 H2O
-        -llnl_gamma           3.0
-        log_k    -471.7285
-        -delta_h +36.230 kcal/mol
-        -analytic -4.4434e+001 -1.4522e-002 1.4959e+004 1.6121e+001 -3.5819e+005
-#       -Range: 0-300
-
-# n-Butylbenzene, C6H5C4H9
-#      + 6.0000 H2O + 5.0000 C6H6  =  C6H5C4H9  + 3.0000 O2
-#	does not balance
-#        -llnl_gamma           3.0
-#        log_k    -2907.6453
-#        -delta_h +14.430 kcal/mol
-#        -analytic 6.8560e+002 1.2459e-001 -1.0249e+005 -2.5284e+002 2.3594e+006
-#       -Range: 0-300
-
-# n-Heptane, C7H16
-      + 3.5000 C2H6 + 1.2500 O2  =  C7H16  + 2.5000 H2O
-        -llnl_gamma           3.0
-        log_k    -797.97
-        -delta_h +52.950 kcal/mol
-        -analytic 1.3006e+002 -5.8965e-003 2.2874e+004 -4.5370e+001 3.5689e+002
-#       -Range: 0-300
-
-# n-Heptylbenzene, C6H5C7H15
-#      + 10.5000 H2O + 6.5000 C6H6  =  C6H5C7H15  + 5.2500 O2
-#	does not balance
-#        -llnl_gamma           3.0
-#        log_k    -3886.5811
-#        -delta_h +31.090 kcal/mol
-#        -analytic -5.4784e+001 4.5194e-002 -1.1072e+005 8.0680e+000 -1.7277e+003
-#       -Range: 0-300
-
-# n-Hexane, C6H14
-      + 3.0000 C2H6 + 1.0000 O2  =  C6H14  + 2.0000 H2O
-        -llnl_gamma           3.0
-        log_k    -689.2922
-        -delta_h +47.400 kcal/mol
-        -analytic -8.0362e+001 -2.8468e-002 2.9412e+004 2.9224e+001 -7.0316e+005
-#       -Range: 0-300
-
-# n-Hexylbenzene, C6H5C6H13
-      + 3.0000 H2O + 2.0000 C6H6  =  C6H5C6H13  + 1.5000 O2
-        -llnl_gamma           3.0
-        log_k    -1186.7026
-        -delta_h +25.590 kcal/mol
-        -analytic 3.5759e+002 6.3935e-002 -5.2899e+004 -1.3148e+002 1.2819e+006
-#       -Range: 0-300
-
-# n-Octane, C8H18
-      + 4.0000 C2H6 + 1.5000 O2  =  C8H18  + 3.0000 H2O
-        -llnl_gamma           3.0
-        log_k    -906.6918
-        -delta_h +59.410 kcal/mol
-        -analytic -1.4173e+002 -4.6447e-002 4.5236e+004 5.1540e+001 -1.1006e+006
-#       -Range: 0-300
-
-# n-Octylbenzene, C6H5C8H17
-#      + 12.0000 H2O + 7.0000 C6H6  =  C6H5C8H17  + 6.0000 O2
-#	does not balance
-#        -llnl_gamma           3.0
-#        log_k    -4212.6143
-#        -delta_h +36.760 kcal/mol
-#        -analytic 1.2934e+003 2.4001e-001 -2.0402e+005 -4.7773e+002 4.5749e+006
-#       -Range: 0-300
-
-# n-Pentane, C5H12
-      + 2.5000 C2H6 + 0.7500 O2  =  C5H12  + 1.5000 H2O
-        -llnl_gamma           3.0
-        log_k    -580.4385
-        -delta_h +41.560 kcal/mol
-        -analytic 8.4526e+000 -1.1432e-002 1.8295e+004 -2.8367e+000 -3.1818e+005
-#       -Range: 0-300
-
-# n-Pentylbenzene, C6H5C5H11
-#      + 7.5000 H2O + 5.5000 C6H6  =  C6H5C5H11  + 3.7500 O2
-#	does not balance
-#        -llnl_gamma           3.0
-#        log_k    -3233.7886
-#        -delta_h +19.750 kcal/mol
-#        -analytic 2.9887e+002 7.2990e-002 -9.9228e+004 -1.1348e+002 1.3767e+006
-#       -Range: 0-300
-
-# n-Propylbenzene, C6H5C3H7
-      + 1.5000 H2O + 1.5000 C6H6  =  C6H5C3H7  + 0.7500 O2
-        -llnl_gamma           3.0
-        log_k    -860.618
-        -delta_h +8.630 kcal/mol
-        -analytic -4.3768e+000 6.3937e-003 -1.5469e+004 0.0000e+000 0.0000e+000
-#       -Range: 0-300
-
-# o-Toluate, C8H7O2-
-    + 4.0000 CH3COOH  =  C8H7O2-  + 4.0000 H2O  + 1.0000 H+  + 1.0000 O2
-        -llnl_gamma           4.0
-        log_k    -3.9069
-        -delta_h +94.070 kcal/mol
-        -analytic -2.2819e+002 -3.9422e-002 -1.3238e+004 8.3275e+001 -2.0650e+002
-#       -Range: 0-300
-
-# o-Toluic_acid, C8H8O2
-      + 4.0000 CH3COOH  =  C8H8O2  + 4.0000 H2O  + 1.0000 O2
-        -llnl_gamma           3.0
-        log_k    -642.3493
-        -delta_h +92.640 kcal/mol
-        -analytic 8.2106e+001 1.6240e-002 -2.9218e+004 -2.9637e+001 8.9007e+005
-#       -Range: 0-300
-
-# p-Toluate, C8H7O2-
-    + 4.0000 CH3COOH  =  C8H7O2-  + 4.0000 H2O  + 1.0000 H+  + 1.0000 O2
-        -llnl_gamma           4.0
-        log_k    -1.6786
-        -delta_h +96.160 kcal/mol
-        -analytic -1.9101e+002 -3.8193e-002 -1.4330e+004 7.0482e+001 -2.2355e+002
-#       -Range: 0-300
-
-# p-Toluic_acid, C8H8O2
-      + 4.0000 CH3COOH  =  C8H8O2  + 4.0000 H2O  + 1.0000 O2
-        -llnl_gamma           3.0
-        log_k    +2.6901
-        -delta_h +96.190 kcal/mol
-        -analytic 1.5812e+002 2.5784e-002 -3.1991e+004 -5.7207e+001 1.0103e+006
-#       -Range: 0-300
-
-# U(But)+2, U(CH3(CH2)2CO2)+2
-	1.0000 U+3  + 1.0000 C3H7COOH = U(CH3(CH2)2CO2)+2 + 1.0000 H+
-        -llnl_gamma           4.5
-        log_k    -2.1498
-        -delta_h  248.272 kcal/mol
-	-analytic  4.8984E+01	2.2598E-02	-5.4323E+02	-2.2538E+01	1.6299E+00
-#       -Range: 0-300
-
-# U(But)2+, U(CH3(CH2)2CO2)2+
-	1.0000 U+3  + 2.0000 C3H7COOH = U(CH3(CH2)2CO2)2+ + 2.0000 H+
-        -llnl_gamma           4.5
-        log_k    -4.9572
-        -delta_h  377.871 kcal/mol
-	-analytic  7.8056E+01	4.5216E-02	-5.4214E+02	-3.8131E+01	1.6380E+00
-#       -Range: 0-300
-
-# U(For)+2, U(CHO2)+2
-	1.0000 U+3  + 1.0000 HCOOH = U(CHO2)+2 + 1.0000 H+
-        -llnl_gamma           4.5
-        log_k    -1.0650
-        -delta_h  221.372 kj/mol
-	-analytic 3.4236E+01  7.8056E+01	4.5216E-02	-5.4214E+02	-3.8131E+01	1.6380E+00
-#       -Range: 0-300
-
-# U(For)2+, U(CHO2)2+
-	1.0000 U+3  + 2.0000 HCOOH = U(CHO2)2+ + 2.0000 H+
-        -llnl_gamma           4.0
-        log_k    -2.2378
-        -delta_h  325.914 kj/mol
-	-analytic  3.4236E+01	3.5094E-03	-5.4368E+02	-1.4325E+01	1.6273E+00
-#	-Range: 0-300
-
-# U(Pent)+2, U(CH3(CH2)3CO2)+2
-	1.0000 U+3  + 1.0000 C4H9COOH = U(CH3(CH2)3CO2)+2 + 1.0000 H+
-        -llnl_gamma           4.5
-        log_k    -2.1791
-        -delta_h  254.046 kj/mol
-	-analytic  6.0007E+01	3.2104E-02	-5.4273E+02	-2.8145E+01	1.6343E+00
-#	-Range: 0-300
-
-# U(Prop)+2, U(CH3CH2CO2)+2
-	1.0000 U+3  + 1.0000 C2H5COOH = U(CH3CH2CO2)+2 + 1.0000 H+
-        -llnl_gamma           4.5
-        log_k    -2.2084
-        -delta_h  242.291 kj/mol
-	-analytic  4.5186E+01	2.0784E-02	-5.4323E+02	-2.0809E+01	1.6310E+00
-#	-Range: 0-300
-
-# U(Prop)2+, U(CH3CH2CO2)2+
-	1.0000 U+3  + 2.0000 C2H5COOH = U(CH3CH2CO2)2+ + 2.0000 H+
-        -llnl_gamma           4.0
-        log_k    -5.3149
-        -delta_h  366.155 kj/mol
-	-analytic  6.7383E+01	3.8662E-02	-5.4239E+02	-3.3175E+01	1.6373E+00
-#	-Range: 0-300
-
-3.0000 H+  + 1.0000 HCO3- + 1.0000 SO4-2 = CH3SH + 3.5 O2		# Methanethiol
-        -llnl_gamma           3.0    
-        log_k            -242.047					# from supcrt92
-#	Enthalpy of formation:	-11.650	kcal/mol			# from supcrt92
-	-delta_H	360498 cal/mol					# from supcrt92 
-        -analytic    -2.03598E+03	-2.78169E-01	-6.13323E+02	7.59329E+02	1.13938E+00
-#       -Range:  0-350
-
-4.0000 H+  + 2.0000 HCO3- + 1.0000 SO4-2 = C2H5SH + 5.0 O2		# Ethanethiol
-        -llnl_gamma           3.0    
-        log_k            -349.764					# from supcrt92
-#	Enthalpy of formation:	-17.820	kcal/mol			# from supcrt92
-	-delta_H	514876 cal/mol					# from supcrt92 
-        -analytic    -2.96331E+03	-4.22107E-01	-1.00319E+02	1.10720E+03	2.90155E-01
-#       -Range:  0-350
-
-5.0000 H+  + 3.0000 HCO3- + 1.0000 SO4-2 = C3H7SH + 6.5 O2		# Propanethiol
-        -llnl_gamma           3.0    
-        log_k            -458.757					# from supcrt92
-#	Enthalpy of formation:	-23.320	kcal/mol			# from supcrt92
-	-delta_H	669924 cal/mol					# from supcrt92 
-        -analytic    -3.88470E+03	-5.63950E-01	-1.31641E+02	1.45265E+03	6.67442E-02
-#       -Range:  0-350
-
-6.0000 H+  + 4.0000 HCO3- + 1.0000 SO4-2 = C4H9SH + 8.0 O2		# Butanethiol
-        -llnl_gamma           3.0    
-        log_k            -567.530					# from supcrt92
-#	Enthalpy of formation:	-28.630	kcal/mol			# from supcrt92
-	-delta_H	825162 cal/mol					# from supcrt92 
-        -analytic    -4.80261E+03	-7.05108E-01	-1.62840E+02	1.79669E+03	-1.59893E-01
-#       -Range:  0-350
-
-7.0000 H+  + 5.0000 HCO3- + 1.0000 SO4-2 = C5H11SH + 9.5 O2		# Pentanethiol
-        -llnl_gamma           3.0    
-        log_k            -676.604					# from supcrt92
-#	Enthalpy of formation:	-34.530	kcal/mol			# from supcrt92
-	-delta_H	979810 cal/mol					# from supcrt92 
-        -analytic    -5.71970E+03	-8.46049E-01	-1.94013E+02	2.14026E+03	-3.61870E-01
-#       -Range:  0-350
-
-8.0000 H+  + 6.0000 HCO3- + 1.0000 SO4-2 = C6H13SH + 11.0 O2		# Hexanethiol
-        -llnl_gamma           3.0    
-        log_k            -785.084					# from supcrt92
-#	Enthalpy of formation:	-40.200	kcal/mol			# from supcrt92
-	-delta_H	1134688 cal/mol					# from supcrt92 
-        -analytic    -6.63401E+03	-9.86521E-01	-2.25089E+02	2.48288E+03	-5.76590E-01
-#       -Range:  0-350
-
-9.0000 H+  + 7.0000 HCO3- + 1.0000 SO4-2 = C7H15SH + 12.5 O2		# Heptanethiol
-        -llnl_gamma           3.0    
-        log_k             -893.762					# from supcrt92
-#	Enthalpy of formation:	-45.870	kcal/mol			# from supcrt92
-	-delta_H	1289566 cal/mol					# from supcrt92 
-        -analytic    -7.55009E+03	-1.12735E+00	-2.56223E+02	2.82618E+03	-8.06879E-01
-#       -Range:  0-350
-
-10.0000 H+  + 8.0000 HCO3- + 1.0000 SO4-2 = C8H17SH + 14.0 O2		# Octanethiol
-        -llnl_gamma           3.0    
-        log_k             -1002.439					# from supcrt92
-#	Enthalpy of formation:	-51.540	kcal/mol			# from supcrt92
-	-delta_H	1444444 cal/mol					# from supcrt92 
-        -analytic    -8.46618E+03	-1.26818E+00	-2.87362E+02	3.16949E+03	-1.03755E+00
-#       -Range:  0-350
-
-11.0000 H+  + 9.0000 HCO3- + 1.0000 SO4-2 = C9H19SH + 15.5 O2		# Nonanethiol
-        -llnl_gamma           3.0    
-        log_k             -1111.117					# from supcrt92
-#	Enthalpy of formation:	-57.210	kcal/mol			# from supcrt92
-	-delta_H	1599322 cal/mol					# from supcrt92 
-        -analytic    -9.38233E+03	-1.40904E+00	-3.18508E+02	3.51283E+03	-1.24321E+00
-#       -Range:  0-350
-
-12.0000 H+  + 10.0000 HCO3- + 1.0000 SO4-2 = C10H21SH + 17.0 O2		# Decanethiol
-        -llnl_gamma           3.0    
-        log_k            -1219.795					# from supcrt92
-#	Enthalpy of formation:	-62.880	kcal/mol			# from supcrt92
-	-delta_H	1754200 cal/mol					# from supcrt92 
-        -analytic    -1.02985E+04	-1.54990E+00	-3.49643E+02	3.85617E+03	-1.48034E+00
-#       -Range:  0-350
-
-PHASES
-
-Toluene(l)	# from J.Thom
-        C7H8 = C7H8
-        log_k	-2.2639168374931
-        -analytic 1.9804E+01 2.0653E-02 1.5436E+00 -1.1409E+01 2.8885E-03
-
-Toluene(g)	# from J.Thom
-        C7H8 = C7H8
-        log_k	-.67116
-        -analytic 7.43133e1 3.42616e-2 2.40651e0 -3.44352e1 -4.36135e0
-
-CH4(g)		# from J.Thom
-        CH4 = CH4
-        log_k	-2.8502
-        -delta_H -13.0959 kJ/mol # Calculated enthalpy of reaction CH4(g)
-        -analytic  -2.4027e+001 4.7146e-003 3.7227e+002 6.4264e+000 2.3362e+005
-
-####################################
-
-#End of data entered Feb. 4, 2011
-
-#################################
-
-#  1122 minerals
-
-(UO2)2As2O7
-       (UO2)2As2O7 +2.0000 H+ +1.0000 H2O  =  + 2.0000 H2AsO4- + 2.0000 UO2++
-        log_k           7.7066
-	-delta_H	-145.281	kJ/mol	# Calculated enthalpy of reaction	(UO2)2As2O7
-#	Enthalpy of formation:	-3426 kJ/mol
-        -analytic -1.6147e+002 -6.3487e-002 1.0052e+004 6.2384e+001 1.5691e+002
-#       -Range:  0-300
-
-(UO2)2Cl3
-       (UO2)2Cl3  =  + 1.0000 UO2+ + 1.0000 UO2++ + 3.0000 Cl-
-        log_k           12.7339
-	-delta_H	-140.866	kJ/mol	# Calculated enthalpy of reaction	(UO2)2Cl3
-#	Enthalpy of formation:	-2404.5 kJ/mol
-        -analytic -2.3895e+002 -9.2925e-002 1.1722e+004 9.6999e+001 1.8298e+002
-#       -Range:  0-300
-
-(UO2)2P2O7
-       (UO2)2P2O7 +1.0000 H2O  =  + 2.0000 HPO4-- + 2.0000 UO2++
-        log_k           -14.6827
-	-delta_H	-103.726	kJ/mol	# Calculated enthalpy of reaction	(UO2)2P2O7
-#	Enthalpy of formation:	-4232.6 kJ/mol
-        -analytic -3.4581e+002 -1.3987e-001 1.0703e+004 1.3613e+002 1.6712e+002
-#       -Range:  0-300
-
-(UO2)3(AsO4)2
-       (UO2)3(AsO4)2 +4.0000 H+  =  + 2.0000 H2AsO4- + 3.0000 UO2++
-        log_k           9.3177
-	-delta_H	-186.72	kJ/mol	# Calculated enthalpy of reaction	(UO2)3(AsO4)2
-#	Enthalpy of formation:	-4689.4 kJ/mol
-        -analytic -1.9693e+002 -7.3236e-002 1.2936e+004 7.4631e+001 2.0192e+002
-#       -Range:  0-300
-
-(UO2)3(PO4)2
-       (UO2)3(PO4)2 +2.0000 H+  =  + 2.0000 HPO4-- + 3.0000 UO2++
-        log_k           -14.0241
-	-delta_H	-149.864	kJ/mol	# Calculated enthalpy of reaction	(UO2)3(PO4)2
-#	Enthalpy of formation:	-5491.3 kJ/mol
-        -analytic -3.6664e+002 -1.4347e-001 1.3486e+004 1.4148e+002 2.1054e+002
-#       -Range:  0-300
-
-(UO2)3(PO4)2:4H2O
-       (UO2)3(PO4)2:4H2O +2.0000 H+  =  + 2.0000 HPO4-- + 3.0000 UO2++ + 4.0000 H2O
-        log_k           -27.0349
-	-delta_H	-45.4132	kJ/mol	# Calculated enthalpy of reaction	(UO2)3(PO4)2:4H2O
-#	Enthalpy of formation:	-6739.1 kJ/mol
-        -analytic -1.5721e+002 -4.1375e-002 5.2046e+003 5.0531e+001 8.8434e+001
-#       -Range:  0-200
-
-(VO)3(PO4)2
-       (VO)3(PO4)2 +2.0000 H+  =  + 2.0000 HPO4-- + 3.0000 VO++
-        log_k           48.7864
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	(VO)3(PO4)2
-#	Enthalpy of formation:	0 kcal/mol
-
-Acanthite
-        Ag2S +1.0000 H+  =  + 1.0000 HS- + 2.0000 Ag+
-        log_k           -36.0346
-	-delta_H	226.982	kJ/mol	# Calculated enthalpy of reaction	Acanthite
-#	Enthalpy of formation:	-7.55 kcal/mol
-        -analytic -1.6067e+002 -4.7139e-002 -7.4522e+003 6.6140e+001 -1.1624e+002
-#       -Range:  0-300
-
-Afwillite
-        Ca3Si2O4(OH)6 +6.0000 H+  =  + 2.0000 SiO2 + 3.0000 Ca++ + 6.0000 H2O
-        log_k           60.0452
-	-delta_H	-316.059	kJ/mol	# Calculated enthalpy of reaction	Afwillite
-#	Enthalpy of formation:	-1143.31 kcal/mol
-        -analytic 1.8353e+001 1.9014e-003 1.8478e+004 -6.6311e+000 -4.0227e+005
-#       -Range:  0-300
-
-Ag
-       Ag +1.0000 H+ +0.2500 O2  =  + 0.5000 H2O + 1.0000 Ag+
-        log_k           7.9937
-	-delta_H	-34.1352	kJ/mol	# Calculated enthalpy of reaction	Ag
-#	Enthalpy of formation:	0 kcal/mol
-        -analytic -1.4144e+001 -3.8466e-003 2.2642e+003 6.3388e+000 3.5334e+001
-#       -Range:  0-300
-
-Ag3PO4
-       Ag3PO4 +1.0000 H+  =  + 1.0000 HPO4-- + 3.0000 Ag+
-        log_k           -5.2282
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Ag3PO4
-#	Enthalpy of formation:	0 kcal/mol
-
-Ahlfeldite
-        NiSeO3:2H2O  =  + 1.0000 Ni++ + 1.0000 SeO3-- + 2.0000 H2O
-        log_k           -4.4894
-	-delta_H	-25.7902	kJ/mol	# Calculated enthalpy of reaction	Ahlfeldite
-#	Enthalpy of formation:	-265.07 kcal/mol
-        -analytic -2.6210e+001 -1.6952e-002 1.0405e+003 9.4054e+000 1.7678e+001
-#       -Range:  0-200
-
-Akermanite
-        Ca2MgSi2O7 +6.0000 H+  =  + 1.0000 Mg++ + 2.0000 Ca++ + 2.0000 SiO2 + 3.0000 H2O
-        log_k           45.3190
-	-delta_H	-288.575	kJ/mol	# Calculated enthalpy of reaction	Akermanite
-#	Enthalpy of formation:	-926.497 kcal/mol
-        -analytic -4.8295e+001 -8.5613e-003 2.0880e+004 1.3798e+001 -7.1975e+005
-#       -Range:  0-300
-
-Al
-       Al +3.0000 H+ +0.7500 O2  =  + 1.0000 Al+++ + 1.5000 H2O
-        log_k           149.9292
-	-delta_H	-958.059	kJ/mol	# Calculated enthalpy of reaction	Al
-#	Enthalpy of formation:	0 kJ/mol
-        -analytic -1.8752e+002 -4.6187e-002 5.7127e+004 6.6270e+001 -3.8952e+005
-#       -Range:  0-300
-
-Al2(SO4)3
-       Al2(SO4)3  =  + 2.0000 Al+++ + 3.0000 SO4--
-        log_k           19.0535
-	-delta_H	-364.566	kJ/mol	# Calculated enthalpy of reaction	Al2(SO4)3
-#	Enthalpy of formation:	-3441.04 kJ/mol
-        -analytic -6.1001e+002 -2.4268e-001 2.9194e+004 2.4383e+002 4.5573e+002
-#       -Range:  0-300
-
-Al2(SO4)3:6H2O
-       Al2(SO4)3:6H2O  =  + 2.0000 Al+++ + 3.0000 SO4-- + 6.0000 H2O
-        log_k           1.6849
-	-delta_H	-208.575	kJ/mol	# Calculated enthalpy of reaction	Al2(SO4)3:6H2O
-#	Enthalpy of formation:	-5312.06 kJ/mol
-        -analytic -7.1642e+002 -2.4552e-001 2.6064e+004 2.8441e+002 4.0691e+002
-#       -Range:  0-300
-
-AlF3
-       AlF3  =  + 1.0000 Al+++ + 3.0000 F-
-        log_k           -17.2089
-	-delta_H	-34.0441	kJ/mol	# Calculated enthalpy of reaction	AlF3
-#	Enthalpy of formation:	-1510.4 kJ/mol
-        -analytic -3.9865e+002 -1.3388e-001 1.0211e+004 1.5642e+002 1.5945e+002
-#       -Range:  0-300
-
-Alabandite
-        MnS +1.0000 H+  =  + 1.0000 HS- + 1.0000 Mn++
-        log_k           -0.3944
-	-delta_H	-23.3216	kJ/mol	# Calculated enthalpy of reaction	Alabandite
-#	Enthalpy of formation:	-51 kcal/mol
-        -analytic -1.5515e+002 -4.8820e-002 4.9049e+003 6.1765e+001 7.6583e+001
-#       -Range:  0-300
-
-Alamosite
-        PbSiO3 +2.0000 H+  =  + 1.0000 H2O + 1.0000 Pb++ + 1.0000 SiO2
-        log_k           5.6733
-	-delta_H	-16.5164	kJ/mol	# Calculated enthalpy of reaction	Alamosite
-#	Enthalpy of formation:	-1146.1 kJ/mol
-        -analytic 2.9941e+002 6.7871e-002 -8.1706e+003 -1.1582e+002 -1.3885e+002
-#       -Range:  0-200
-
-Albite
-        NaAlSi3O8 +4.0000 H+  =  + 1.0000 Al+++ + 1.0000 Na+ + 2.0000 H2O + 3.0000 SiO2
-        log_k           2.7645
-	-delta_H	-51.8523	kJ/mol	# Calculated enthalpy of reaction	Albite
-#	Enthalpy of formation:	-939.68 kcal/mol
-        -analytic -1.1694e+001 1.4429e-002 1.3784e+004 -7.2866e+000 -1.6136e+006
-#       -Range:  0-300
-
-Albite_high
-        NaAlSi3O8 +4.0000 H+  =  + 1.0000 Al+++ + 1.0000 Na+ + 2.0000 H2O + 3.0000 SiO2
-        log_k           4.0832
-	-delta_H	-62.8562	kJ/mol	# Calculated enthalpy of reaction	Albite_high
-#	Enthalpy of formation:	-937.05 kcal/mol
-        -analytic -1.8957e+001 1.3726e-002 1.4801e+004 -4.9732e+000 -1.6442e+006
-#       -Range:  0-300
-
-Albite_low
-        NaAlSi3O8 +4.0000 H+  =  + 1.0000 Al+++ + 1.0000 Na+ + 2.0000 H2O + 3.0000 SiO2
-        log_k           2.7645
-	-delta_H	-51.8523	kJ/mol	# Calculated enthalpy of reaction	Albite_low
-#	Enthalpy of formation:	-939.68 kcal/mol
-        -analytic -1.2860e+001 1.4481e-002 1.3913e+004 -6.9417e+000 -1.6256e+006
-#       -Range:  0-300
-
-Alstonite
-        BaCa(CO3)2 +2.0000 H+  =  + 1.0000 Ba++ + 1.0000 Ca++ + 2.0000 HCO3-
-        log_k           2.5843
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Alstonite
-#	Enthalpy of formation:	0 kcal/mol
-
-Alum-K
-        KAl(SO4)2:12H2O  =  + 1.0000 Al+++ + 1.0000 K+ + 2.0000 SO4-- + 12.0000 H2O
-        log_k           -4.8818
-	-delta_H	14.4139	kJ/mol	# Calculated enthalpy of reaction	Alum-K
-#	Enthalpy of formation:	-1447 kcal/mol
-        -analytic -8.8025e+002 -2.5706e-001 2.2399e+004 3.5434e+002 3.4978e+002
-#       -Range:  0-300
-
-Alunite
-        KAl3(OH)6(SO4)2 +6.0000 H+  =  + 1.0000 K+ + 2.0000 SO4-- + 3.0000 Al+++ + 6.0000 H2O
-        log_k           -0.3479
-	-delta_H	-231.856	kJ/mol	# Calculated enthalpy of reaction	Alunite
-#	Enthalpy of formation:	-1235.6 kcal/mol
-        -analytic -6.8581e+002 -2.2455e-001 2.6886e+004 2.6758e+002 4.1973e+002
-#       -Range:  0-300
-
-Am
-       Am +3.0000 H+ +0.7500 O2  =  + 1.0000 Am+++ + 1.5000 H2O
-        log_k           169.3900
-	-delta_H	-1036.36	kJ/mol	# Calculated enthalpy of reaction	Am
-#	Enthalpy of formation:	0 kJ/mol
-        -analytic -6.7924e+000 -8.9873e-003 5.3327e+004 0.0000e+000 0.0000e+000
-#       -Range:  0-300
-
-Am(OH)3
-       Am(OH)3 +3.0000 H+  =  + 1.0000 Am+++ + 3.0000 H2O
-        log_k           15.2218
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Am(OH)3
-#	Enthalpy of formation:	0 kcal/mol
-
-Am(OH)3(am)
-       Am(OH)3 +3.0000 H+  =  + 1.0000 Am+++ + 3.0000 H2O
-        log_k           17.0217
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Am(OH)3(am)
-#	Enthalpy of formation:	0 kcal/mol
-
-Am2(CO3)3
-       Am2(CO3)3 +3.0000 H+  =  + 2.0000 Am+++ + 3.0000 HCO3-
-        log_k           -2.3699
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Am2(CO3)3
-#	Enthalpy of formation:	0 kcal/mol
-
-Am2C3
-       Am2C3 +4.5000 O2 +3.0000 H+  =  + 2.0000 Am+++ + 3.0000 HCO3-
-        log_k           503.9594
-	-delta_H	-3097.6	kJ/mol	# Calculated enthalpy of reaction	Am2C3
-#	Enthalpy of formation:	-151 kJ/mol
-        -analytic 3.3907e+002 -4.2636e-003 1.4463e+005 -1.2891e+002 2.4559e+003
-#       -Range:  0-200
-
-Am2O3
-       Am2O3 +6.0000 H+  =  + 2.0000 Am+++ + 3.0000 H2O
-        log_k           51.7905
-	-delta_H	-400.515	kJ/mol	# Calculated enthalpy of reaction	Am2O3
-#	Enthalpy of formation:	-1690.4 kJ/mol
-        -analytic -9.2044e+001 -1.8883e-002 2.3028e+004 2.9192e+001 3.5935e+002
-#       -Range:  0-300
-
-AmBr3
-       AmBr3  =  + 1.0000 Am+++ + 3.0000 Br-
-        log_k           21.7826
-	-delta_H	-171.21	kJ/mol	# Calculated enthalpy of reaction	AmBr3
-#	Enthalpy of formation:	-810 kJ/mol
-        -analytic 1.0121e+001 -3.0622e-002 6.1964e+003 0.0000e+000 0.0000e+000
-#       -Range:  0-200
-
-AmCl3
-       AmCl3  =  + 1.0000 Am+++ + 3.0000 Cl-
-        log_k           14.3513
-	-delta_H	-140.139	kJ/mol	# Calculated enthalpy of reaction	AmCl3
-#	Enthalpy of formation:	-977.8 kJ/mol
-        -analytic -1.5000e+001 -3.6701e-002 5.2281e+003 9.1942e+000 8.8785e+001
-#       -Range:  0-200
-
-AmF3
-       AmF3  =  + 1.0000 Am+++ + 3.0000 F-
-        log_k           -13.1190
-	-delta_H	-34.7428	kJ/mol	# Calculated enthalpy of reaction	AmF3
-#	Enthalpy of formation:	-1588 kJ/mol
-        -analytic -4.0514e+001 -3.7312e-002 4.1626e+002 1.4999e+001 7.0827e+000
-#       -Range:  0-200
-
-AmF4
-       AmF4  =  + 1.0000 Am++++ + 4.0000 F-
-        log_k           -25.1354
-	-delta_H	-37.3904	kJ/mol	# Calculated enthalpy of reaction	AmF4
-#	Enthalpy of formation:	-1710 kJ/mol
-        -analytic -4.9592e+001 -4.5210e-002 -9.7251e+001 1.5457e+001 -1.6348e+000
-#       -Range:  0-200
-
-AmH2
-       AmH2 +2.0000 H+ +1.0000 O2  =  + 1.0000 Am++ + 2.0000 H2O
-        log_k           128.4208
-	-delta_H	-738.376	kJ/mol	# Calculated enthalpy of reaction	AmH2
-#	Enthalpy of formation:	-175.8 kJ/mol
-        -analytic 3.1175e+001 -1.4062e-002 3.6259e+004 -8.1600e+000 5.6578e+002
-#       -Range:  0-300
-
-AmI3
-       AmI3  =  + 1.0000 Am+++ + 3.0000 I-
-        log_k           24.7301
-	-delta_H	-175.407	kJ/mol	# Calculated enthalpy of reaction	AmI3
-#	Enthalpy of formation:	-612 kJ/mol
-        -analytic -1.3886e+001 -3.6651e-002 7.2094e+003 1.0247e+001 1.2243e+002
-#       -Range:  0-200
-
-AmO2
-       AmO2 +4.0000 H+  =  + 1.0000 Am++++ + 2.0000 H2O
-        log_k           -9.4203
-	-delta_H	-45.4767	kJ/mol	# Calculated enthalpy of reaction	AmO2
-#	Enthalpy of formation:	-932.2 kJ/mol
-        -analytic -7.4658e+001 -1.1661e-002 4.2059e+003 2.2070e+001 6.5650e+001
-#       -Range:  0-300
-
-AmOBr
-       AmOBr +2.0000 H+  =  + 1.0000 Am+++ + 1.0000 Br- + 1.0000 H2O
-        log_k           13.7637
-	-delta_H	-131.042	kJ/mol	# Calculated enthalpy of reaction	AmOBr
-#	Enthalpy of formation:	-893 kJ/mol
-        -analytic -4.4394e+001 -1.7071e-002 7.3438e+003 1.5605e+001 1.2472e+002
-#       -Range:  0-200
-
-AmOCl
-       AmOCl +2.0000 H+  =  + 1.0000 Am+++ + 1.0000 Cl- + 1.0000 H2O
-        log_k           11.3229
-	-delta_H	-119.818	kJ/mol	# Calculated enthalpy of reaction	AmOCl
-#	Enthalpy of formation:	-949.8 kJ/mol
-        -analytic -1.2101e+002 -4.1027e-002 8.6801e+003 4.6651e+001 1.3548e+002
-#       -Range:  0-300
-
-AmOHCO3
-       AmOHCO3 +2.0000 H+  =  + 1.0000 Am+++ + 1.0000 H2O + 1.0000 HCO3-
-        log_k           3.1519
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	AmOHCO3
-#	Enthalpy of formation:	0 kcal/mol
-
-AmPO4(am)
-        AmPO4 +1.0000 H+  =  + 1.0000 Am+++ + 1.0000 HPO4--
-        log_k           -12.4682
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	AmPO4(am)
-#	Enthalpy of formation:	0 kcal/mol
-
-Amesite-14A
-        Mg4Al4Si2O10(OH)8 +20.0000 H+  =  + 2.0000 SiO2 + 4.0000 Al+++ + 4.0000 Mg++ + 14.0000 H2O
-        log_k           75.4571
-	-delta_H	-797.098	kJ/mol	# Calculated enthalpy of reaction	Amesite-14A
-#	Enthalpy of formation:	-2145.67 kcal/mol
-        -analytic -5.4326e+002 -1.4144e-001 5.4150e+004 1.9361e+002 8.4512e+002
-#       -Range:  0-300
-
-Analcime
-        Na.96Al.96Si2.04O6:H2O +3.8400 H+  =  + 0.9600 Al+++ + 0.9600 Na+ + 2.0400 SiO2 + 2.9200 H2O
-        log_k           6.1396
-	-delta_H	-75.844	kJ/mol	# Calculated enthalpy of reaction	Analcime
-#	Enthalpy of formation:	-3296.86 kJ/mol
-        -analytic -6.8694e+000 6.6052e-003 9.8260e+003 -4.8540e+000 -8.8780e+005
-#       -Range:  0-300
-
-Analcime-dehy
-        Na.96Al.96Si2.04O6 +3.8400 H+  =  + 0.9600 Al+++ + 0.9600 Na+ + 1.9200 H2O + 2.0400 SiO2
-        log_k           12.5023
-	-delta_H	-116.641	kJ/mol	# Calculated enthalpy of reaction	Analcime-dehy
-#	Enthalpy of formation:	-2970.23 kJ/mol
-        -analytic -7.1134e+000 5.6181e-003 1.2185e+004 -5.0295e+000 -9.3890e+005
-#       -Range:  0-300
-
-Anatase
-        TiO2 +2.0000 H2O  =  + 1.0000 Ti(OH)4
-        log_k           -8.5586
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Anatase
-#	Enthalpy of formation:	-939.942 kJ/mol
-
-Andalusite
-        Al2SiO5 +6.0000 H+  =  + 1.0000 SiO2 + 2.0000 Al+++ + 3.0000 H2O
-        log_k           15.9445
-	-delta_H	-235.233	kJ/mol	# Calculated enthalpy of reaction	Andalusite
-#	Enthalpy of formation:	-615.866 kcal/mol
-        -analytic -7.1115e+001 -3.2234e-002 1.2308e+004 2.2357e+001 1.9208e+002
-#       -Range:  0-300
-
-Andradite
-        Ca3Fe2(SiO4)3 +12.0000 H+  =  + 2.0000 Fe+++ + 3.0000 Ca++ + 3.0000 SiO2 + 6.0000 H2O
-        log_k           33.3352
-	-delta_H	-301.173	kJ/mol	# Calculated enthalpy of reaction	Andradite
-#	Enthalpy of formation:	-1380.35 kcal/mol
-        -analytic 1.3884e+001 -2.3886e-002 1.5314e+004 -8.1606e+000 -4.2193e+005
-#       -Range:  0-300
-
-Anglesite
-        PbSO4  =  + 1.0000 Pb++ + 1.0000 SO4--
-        log_k           -7.8527
-	-delta_H	11.255	kJ/mol	# Calculated enthalpy of reaction	Anglesite
-#	Enthalpy of formation:	-219.87 kcal/mol
-        -analytic -1.8583e+002 -7.3849e-002 2.8528e+003 7.6936e+001 4.4570e+001
-#       -Range:  0-300
-
-Anhydrite
-        CaSO4  =  + 1.0000 Ca++ + 1.0000 SO4--
-        log_k           -4.3064
-	-delta_H	-18.577	kJ/mol	# Calculated enthalpy of reaction	Anhydrite
-#	Enthalpy of formation:	-342.76 kcal/mol
-        -analytic -2.0986e+002 -7.8823e-002 5.0969e+003 8.5642e+001 7.9594e+001
-#       -Range:  0-300
-
-Annite
-        KFe3AlSi3O10(OH)2 +10.0000 H+  =  + 1.0000 Al+++ + 1.0000 K+ + 3.0000 Fe++ + 3.0000 SiO2 + 6.0000 H2O
-        log_k           29.4693
-	-delta_H	-259.964	kJ/mol	# Calculated enthalpy of reaction	Annite
-#	Enthalpy of formation:	-1232.19 kcal/mol
-        -analytic -4.0186e+001 -1.4238e-002 1.8929e+004 7.9859e+000 -8.4343e+005
-#       -Range:  0-300
-
-Anorthite
-        CaAl2(SiO4)2 +8.0000 H+  =  + 1.0000 Ca++ + 2.0000 Al+++ + 2.0000 SiO2 + 4.0000 H2O
-        log_k           26.5780
-	-delta_H	-303.039	kJ/mol	# Calculated enthalpy of reaction	Anorthite
-#	Enthalpy of formation:	-1007.55 kcal/mol
-        -analytic 3.9717e-001 -1.8751e-002 1.4897e+004 -6.3078e+000 -2.3885e+005
-#       -Range:  0-300
-
-Antarcticite
-        CaCl2:6H2O  =  + 1.0000 Ca++ + 2.0000 Cl- + 6.0000 H2O
-        log_k           4.0933
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Antarcticite
-#	Enthalpy of formation:	0 kcal/mol
-
-Anthophyllite
-        Mg7Si8O22(OH)2 +14.0000 H+  =  + 7.0000 Mg++ + 8.0000 H2O + 8.0000 SiO2
-        log_k           66.7965
-	-delta_H	-483.486	kJ/mol	# Calculated enthalpy of reaction	Anthophyllite
-#	Enthalpy of formation:	-2888.75 kcal/mol
-        -analytic -1.2865e+002 1.9705e-002 5.4853e+004 1.9444e+001 -3.8080e+006
-#       -Range:  0-300
-
-Antigorite
-#        Mg48Si24O85(OH)62 +96.0000 H+  =  + 34.0000 SiO2 + 48.0000 Mg++ + 79.0000 H2O
-        Mg48Si34O85(OH)62 +96.0000 H+  =  + 34.0000 SiO2 + 48.0000 Mg++ + 79.0000 H2O 
-        log_k           477.1943
-	-delta_H	-3364.43	kJ/mol	# Calculated enthalpy of reaction	Antigorite
-#	Enthalpy of formation:	-17070.9 kcal/mol
-        -analytic -8.1630e+002 -6.7780e-002 2.5998e+005 2.2029e+002 -9.3275e+006
-#       -Range:  0-300
-
-Antlerite
-        Cu3(SO4)(OH)4 +4.0000 H+  =  + 1.0000 SO4-- + 3.0000 Cu++ + 4.0000 H2O
-        log_k           8.7302
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Antlerite
-#	Enthalpy of formation:	0 kcal/mol
-
-Aphthitalite
-        NaK3(SO4)2  =  + 1.0000 Na+ + 2.0000 SO4-- + 3.0000 K+
-        log_k           -3.8878
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Aphthitalite
-#	Enthalpy of formation:	0 kcal/mol
-
-Aragonite
-        CaCO3 +1.0000 H+  =  + 1.0000 Ca++ + 1.0000 HCO3-
-        log_k           1.9931
-	-delta_H	-25.8027	kJ/mol	# Calculated enthalpy of reaction	Aragonite
-#	Enthalpy of formation:	-288.531 kcal/mol
-        -analytic -1.4934e+002 -4.8043e-002 4.9089e+003 6.0284e+001 7.6644e+001
-#       -Range:  0-300
-
-Arcanite
-        K2SO4  =  + 1.0000 SO4-- + 2.0000 K+
-        log_k           -1.8008
-	-delta_H	23.836	kJ/mol	# Calculated enthalpy of reaction	Arcanite
-#	Enthalpy of formation:	-1437.78 kJ/mol
-        -analytic -1.6428e+002 -6.7762e-002 1.9879e+003 7.1116e+001 3.1067e+001
-#       -Range:  0-300
-
-Arsenolite
-        As2O3 +3.0000 H2O  =  + 2.0000 H+ + 2.0000 H2AsO3-
-        log_k           -19.8365
-	-delta_H	84.5449	kJ/mol	# Calculated enthalpy of reaction	Arsenolite
-#	Enthalpy of formation:	-656.619 kJ/mol
-        -analytic 5.1917e+000 -1.9397e-002 -6.0894e+003 4.7458e-001 -1.0341e+002
-#       -Range:  0-200
-
-Arsenopyrite
-        FeAsS +1.5000 H2O +0.5000 H+  =  + 0.5000 AsH3 + 0.5000 H2AsO3- + 1.0000 Fe++ + 1.0000 HS-
-        log_k           -14.4453
-	-delta_H	28.0187	kJ/mol	# Calculated enthalpy of reaction	Arsenopyrite
-#	Enthalpy of formation:	-42.079 kJ/mol
-
-Artinite
-        Mg2CO3(OH)2:3H2O +3.0000 H+  =  + 1.0000 HCO3- + 2.0000 Mg++ + 5.0000 H2O
-        log_k           19.6560
-	-delta_H	-130.432	kJ/mol	# Calculated enthalpy of reaction	Artinite
-#	Enthalpy of formation:	-698.043 kcal/mol
-        -analytic -2.8614e+002 -6.7344e-002 1.5230e+004 1.1104e+002 2.3773e+002
-#       -Range:  0-300
-
-As
-       As +1.5000 H2O +0.7500 O2  =  + 1.0000 H+ + 1.0000 H2AsO3-
-        log_k           42.7079
-	-delta_H	-276.937	kJ/mol	# Calculated enthalpy of reaction	As
-#	Enthalpy of formation:	0 kJ/mol
-        -analytic -3.4700e+001 -3.1772e-002 1.3788e+004 1.6411e+001 2.1517e+002
-#       -Range:  0-300
-
-As2O5
-       As2O5 +3.0000 H2O  =  + 2.0000 H+ + 2.0000 H2AsO4-
-        log_k           2.1601
-	-delta_H	-36.7345	kJ/mol	# Calculated enthalpy of reaction	As2O5
-#	Enthalpy of formation:	-924.87 kJ/mol
-        -analytic -1.4215e+002 -6.3459e-002 4.1222e+003 6.0369e+001 6.4365e+001
-#       -Range:  0-300
-
-As4O6(cubi)
-       As4O6 +6.0000 H2O  =  + 4.0000 H+ + 4.0000 H2AsO3-
-        log_k           -39.7636
-	-delta_H	169.792	kJ/mol	# Calculated enthalpy of reaction	As4O6(cubi)
-#	Enthalpy of formation:	-1313.94 kJ/mol
-        -analytic -2.6300e+002 -1.1822e-001 -4.9004e+003 1.1108e+002 -7.6389e+001
-#       -Range:  0-300
-
-As4O6(mono)
-       As4O6 +6.0000 H2O  =  + 4.0000 H+ + 4.0000 H2AsO3-
-        log_k           -40.0375
-	-delta_H	165.452	kJ/mol	# Calculated enthalpy of reaction	As4O6(mono)
-#	Enthalpy of formation:	-1309.6 kJ/mol
-        -analytic 9.2518e+000 -3.8823e-002 -1.1985e+004 9.9966e-001 -2.0352e+002
-#       -Range:  0-200
-
-Atacamite
-        Cu4Cl2(OH)6 +6.0000 H+  =  + 2.0000 Cl- + 4.0000 Cu++ + 6.0000 H2O
-        log_k           14.2836
-	-delta_H	-132.001	kJ/mol	# Calculated enthalpy of reaction	Atacamite
-#	Enthalpy of formation:	-1654.43 kJ/mol
-        -analytic -2.6623e+002 -4.8121e-002 1.5315e+004 9.8395e+001 2.6016e+002
-#       -Range:  0-200
-
-Au
-       Au +1.0000 H+ +0.2500 O2  =  + 0.5000 H2O + 1.0000 Au+
-        log_k           -7.0864
-	-delta_H	59.189	kJ/mol	# Calculated enthalpy of reaction	Au
-#	Enthalpy of formation:	0 kcal/mol
-        -analytic -7.6610e-001 -2.8520e-003 -3.0861e+003 1.9705e+000 -4.8156e+001
-#       -Range:  0-300
-
-Autunite-H
-        H2(UO2)2(PO4)2  =  + 2.0000 HPO4-- + 2.0000 UO2++
-        log_k           -25.3372
-	-delta_H	-31.8599	kJ/mol	# Calculated enthalpy of reaction	Autunite-H
-#	Enthalpy of formation:	-4590.3 kJ/mol
-        -analytic -3.2179e+001 -3.8038e-002 -6.8629e+002 8.2724e+000 -1.1644e+001
-#       -Range:  0-200
-
-Azurite
-        Cu3(CO3)2(OH)2 +4.0000 H+  =  + 2.0000 H2O + 2.0000 HCO3- + 3.0000 Cu++
-        log_k           9.1607
-	-delta_H	-122.298	kJ/mol	# Calculated enthalpy of reaction	Azurite
-#	Enthalpy of formation:	-390.1 kcal/mol
-        -analytic -4.4042e+002 -1.1934e-001 1.8053e+004 1.7158e+002 2.8182e+002
-#       -Range:  0-300
-
-B
-       B +1.5000 H2O +0.7500 O2  =  + 1.0000 B(OH)3
-        log_k           109.5654
-	-delta_H	-636.677	kJ/mol	# Calculated enthalpy of reaction	B
-#	Enthalpy of formation:	0 kJ/mol
-        -analytic 8.0471e+001 1.2577e-003 2.9653e+004 -2.8593e+001 4.6268e+002
-#       -Range:  0-300
-
-B2O3
-       B2O3 +3.0000 H2O  =  + 2.0000 B(OH)3
-        log_k           5.5464
-	-delta_H	-18.0548	kJ/mol	# Calculated enthalpy of reaction	B2O3
-#	Enthalpy of formation:	-1273.5 kJ/mol
-        -analytic 9.0905e+001 5.5365e-003 -2.6629e+003 -3.1553e+001 -4.1578e+001
-#       -Range:  0-300
-
-Ba
-       Ba +2.0000 H+ +0.5000 O2  =  + 1.0000 Ba++ + 1.0000 H2O
-        log_k           141.2465
-	-delta_H	-817.416	kJ/mol	# Calculated enthalpy of reaction	Ba
-#	Enthalpy of formation:	0 kJ/mol
-        -analytic -2.5033e+001 -1.3917e-002 4.2849e+004 1.0786e+001 6.6863e+002
-#       -Range:  0-300
-
-Ba(OH)2:8H2O
-       Ba(OH)2:8H2O +2.0000 H+  =  + 1.0000 Ba++ + 10.0000 H2O
-        log_k           24.4911
-	-delta_H	-55.4363	kJ/mol	# Calculated enthalpy of reaction	Ba(OH)2:8H2O
-#	Enthalpy of formation:	-3340.59 kJ/mol
-        -analytic -2.3888e+002 -1.5791e-003 1.4097e+004 8.7518e+001 2.3947e+002
-#       -Range:  0-200
-
-Ba2Si3O8
-       Ba2Si3O8 +4.0000 H+  =  + 2.0000 Ba++ + 2.0000 H2O + 3.0000 SiO2
-        log_k           23.3284
-	-delta_H	-95.3325	kJ/mol	# Calculated enthalpy of reaction	Ba2Si3O8
-#	Enthalpy of formation:	-4184.73 kJ/mol
-        -analytic -8.7226e+001 9.3125e-003 2.3147e+004 2.2012e+001 -2.1714e+006
-#       -Range:  0-300
-
-Ba2SiO4
-       Ba2SiO4 +4.0000 H+  =  + 1.0000 SiO2 + 2.0000 Ba++ + 2.0000 H2O
-        log_k           44.5930
-	-delta_H	-237.206	kJ/mol	# Calculated enthalpy of reaction	Ba2SiO4
-#	Enthalpy of formation:	-2287.46 kJ/mol
-        -analytic -7.0350e+000 -5.1744e-003 1.4786e+004 3.1091e+000 -3.6972e+005
-#       -Range:  0-300
-
-Ba2U2O7
-       Ba2U2O7 +6.0000 H+  =  + 2.0000 Ba++ + 2.0000 UO2+ + 3.0000 H2O
-        log_k           36.4635
-	-delta_H	-243.057	kJ/mol	# Calculated enthalpy of reaction	Ba2U2O7
-#	Enthalpy of formation:	-3740 kJ/mol
-        -analytic -9.2562e+001 5.3866e-003 1.6852e+004 2.8647e+001 2.8621e+002
-#       -Range:  0-200
-
-Ba3UO6
-       Ba3UO6 +8.0000 H+  =  + 1.0000 UO2++ + 3.0000 Ba++ + 4.0000 H2O
-        log_k           94.3709
-	-delta_H	-564.885	kJ/mol	# Calculated enthalpy of reaction	Ba3UO6
-#	Enthalpy of formation:	-3210.4 kJ/mol
-        -analytic -1.3001e+002 -1.7395e-002 3.3977e+004 4.6715e+001 5.7703e+002
-#       -Range:  0-200
-
-BaBr2
-       BaBr2  =  + 1.0000 Ba++ + 2.0000 Br-
-        log_k           5.6226
-	-delta_H	-23.3887	kJ/mol	# Calculated enthalpy of reaction	BaBr2
-#	Enthalpy of formation:	-757.262 kJ/mol
-        -analytic -1.7689e+002 -7.1918e-002 4.7187e+003 7.6010e+001 7.3683e+001
-#       -Range:  0-300
-
-BaBr2:2H2O
-       BaBr2:2H2O  =  + 1.0000 Ba++ + 2.0000 Br- + 2.0000 H2O
-        log_k           2.2523
-	-delta_H	13.7736	kJ/mol	# Calculated enthalpy of reaction	BaBr2:2H2O
-#	Enthalpy of formation:	-1366.1 kJ/mol
-        -analytic -1.5506e+001 -1.6281e-002 -8.5727e+002 1.0296e+001 -1.4552e+001
-#       -Range:  0-200
-
-BaCl2
-       BaCl2  =  + 1.0000 Ba++ + 2.0000 Cl-
-        log_k           2.2707
-	-delta_H	-13.1563	kJ/mol	# Calculated enthalpy of reaction	BaCl2
-#	Enthalpy of formation:	-858.647 kJ/mol
-        -analytic -2.0393e+002 -7.8925e-002 4.8846e+003 8.6204e+001 7.6280e+001
-#       -Range:  0-300
-
-BaCl2:2H2O
-       BaCl2:2H2O  =  + 1.0000 Ba++ + 2.0000 Cl- + 2.0000 H2O
-        log_k           0.2459
-	-delta_H	16.558	kJ/mol	# Calculated enthalpy of reaction	BaCl2:2H2O
-#	Enthalpy of formation:	-1460.04 kJ/mol
-        -analytic -2.0350e+002 -7.3577e-002 3.7914e+003 8.6051e+001 5.9221e+001
-#       -Range:  0-300
-
-BaCl2:H2O
-       BaCl2:H2O  =  + 1.0000 Ba++ + 1.0000 H2O + 2.0000 Cl-
-        log_k           0.8606
-	-delta_H	2.89433	kJ/mol	# Calculated enthalpy of reaction	BaCl2:H2O
-#	Enthalpy of formation:	-1160.54 kJ/mol
-        -analytic -1.9572e+002 -7.3938e-002 4.0553e+003 8.2842e+001 6.3336e+001
-#       -Range:  0-300
-
-BaCrO4
-       BaCrO4  =  + 1.0000 Ba++ + 1.0000 CrO4--
-        log_k           -9.9322
-	-delta_H	25.9115	kJ/mol	# Calculated enthalpy of reaction	BaCrO4
-#	Enthalpy of formation:	-345.293 kcal/mol
-        -analytic 2.3142e+001 -1.6617e-002 -3.6883e+003 -6.3687e+000 -6.2640e+001
-#       -Range:  0-200
-
-BaHPO4
-       BaHPO4  =  + 1.0000 Ba++ + 1.0000 HPO4--
-        log_k           -7.4000
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	BaHPO4
-#	Enthalpy of formation:	0 kcal/mol
-
-BaI2
-       BaI2  =  + 1.0000 Ba++ + 2.0000 I-
-        log_k           11.0759
-	-delta_H	-46.0408	kJ/mol	# Calculated enthalpy of reaction	BaI2
-#	Enthalpy of formation:	-605.408 kJ/mol
-        -analytic -1.7511e+002 -7.2206e-002 5.8696e+003 7.5974e+001 9.1641e+001
-#       -Range:  0-300
-
-BaMnO4
-       BaMnO4  =  + 1.0000 Ba++ + 1.0000 MnO4--
-        log_k           -10.0900
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	BaMnO4
-#	Enthalpy of formation:	0 kcal/mol
-
-BaO
-       BaO +2.0000 H+  =  + 1.0000 Ba++ + 1.0000 H2O
-        log_k           47.8036
-	-delta_H	-270.184	kJ/mol	# Calculated enthalpy of reaction	BaO
-#	Enthalpy of formation:	-553.298 kJ/mol
-        -analytic -7.3273e+001 -1.7149e-002 1.6811e+004 2.8560e+001 -7.7510e+004
-#       -Range:  0-300
-
-BaS
-       BaS +1.0000 H+  =  + 1.0000 Ba++ + 1.0000 HS-
-        log_k           16.2606
-	-delta_H	-92.9004	kJ/mol	# Calculated enthalpy of reaction	BaS
-#	Enthalpy of formation:	-460.852 kJ/mol
-        -analytic -1.1819e+002 -4.3420e-002 7.4296e+003 4.9489e+001 1.1597e+002
-#       -Range:  0-300
-
-BaSeO3
-       BaSeO3  =  + 1.0000 Ba++ + 1.0000 SeO3--
-        log_k           -6.5615
-	-delta_H	-5.5658	kJ/mol	# Calculated enthalpy of reaction	BaSeO3
-#	Enthalpy of formation:	-1041.27 kJ/mol
-        -analytic 2.9742e+001 -1.7073e-002 -2.4532e+003 -9.2936e+000 -4.1669e+001
-#       -Range:  0-200
-
-BaSeO4
-       BaSeO4  =  + 1.0000 Ba++ + 1.0000 SeO4--
-        log_k           -7.4468
-	-delta_H	8.9782	kJ/mol	# Calculated enthalpy of reaction	BaSeO4
-#	Enthalpy of formation:	-1145.77 kJ/mol
-        -analytic 2.4274e+001 -1.6289e-002 -2.8520e+003 -6.9949e+000 -4.8439e+001
-#       -Range:  0-200
-
-BaSiF6
-       BaSiF6 +2.0000 H2O  =  + 1.0000 Ba++ + 1.0000 SiO2 + 4.0000 H+ + 6.0000 F-
-        log_k           -32.1771
-	-delta_H	95.2555	kJ/mol	# Calculated enthalpy of reaction	BaSiF6
-#	Enthalpy of formation:	-2951.01 kJ/mol
-        -analytic -6.4766e+000 -3.8410e-002 0.0000e+000 0.0000e+000 -1.2701e+006
-#       -Range:  0-200
-
-BaU2O7
-       BaU2O7 +6.0000 H+  =  + 1.0000 Ba++ + 2.0000 UO2++ + 3.0000 H2O
-        log_k           21.9576
-	-delta_H	-195.959	kJ/mol	# Calculated enthalpy of reaction	BaU2O7
-#	Enthalpy of formation:	-3237.2 kJ/mol
-        -analytic -1.2254e+002 -1.0941e-002 1.4452e+004 4.0125e+001 2.4546e+002
-#       -Range:  0-200
-
-BaUO4
-       BaUO4 +4.0000 H+  =  + 1.0000 Ba++ + 1.0000 UO2++ + 2.0000 H2O
-        log_k           18.2007
-	-delta_H	-134.521	kJ/mol	# Calculated enthalpy of reaction	BaUO4
-#	Enthalpy of formation:	-1993.8 kJ/mol
-        -analytic -6.7113e+001 -1.6340e-002 8.7592e+003 2.4571e+001 1.3670e+002
-#       -Range:  0-300
-
-BaZrO3
-       BaZrO3 +4.0000 H+  =  + 1.0000 Ba++ + 1.0000 H2O + 1.0000 Zr(OH)2++
-        log_k           -94.4716
-	-delta_H	505.159	kJ/mol	# Calculated enthalpy of reaction	BaZrO3
-#	Enthalpy of formation:	-578.27 kcal/mol
-        -analytic -5.3606e+001 -1.0096e-002 -2.4894e+004 1.8446e+001 -4.2271e+002
-#       -Range:  0-200
-
-Baddeleyite
-        ZrO2 +2.0000 H+  =  + 1.0000 Zr(OH)2++
-        log_k           -7.9405
-	-delta_H	9.72007	kJ/mol	# Calculated enthalpy of reaction	Baddeleyite
-#	Enthalpy of formation:	-1100.56 kJ/mol
-        -analytic -2.5188e-001 -4.6374e-003 -1.0635e+003 -1.1055e+000 -1.6595e+001
-#       -Range:  0-300
-
-Barite
-        BaSO4  =  + 1.0000 Ba++ + 1.0000 SO4--
-        log_k           -9.9711
-	-delta_H	25.9408	kJ/mol	# Calculated enthalpy of reaction	Barite
-#	Enthalpy of formation:	-352.1 kcal/mol
-        -analytic -1.8747e+002 -7.5521e-002 2.0790e+003 7.7998e+001 3.2497e+001
-#       -Range:  0-300
-
-Barytocalcite
-        BaCa(CO3)2 +2.0000 H+  =  + 1.0000 Ba++ + 1.0000 Ca++ + 2.0000 HCO3-
-        log_k           2.7420
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Barytocalcite
-#	Enthalpy of formation:	0 kcal/mol
-
-Bassanite
-        CaSO4:0.5H2O  =  + 0.5000 H2O + 1.0000 Ca++ + 1.0000 SO4--
-        log_k           -3.6615
-	-delta_H	-18.711	kJ/mol	# Calculated enthalpy of reaction	Bassanite
-#	Enthalpy of formation:	-1576.89 kJ/mol
-        -analytic -2.2010e+002 -8.0230e-002 5.5092e+003 8.9651e+001 8.6031e+001
-#       -Range:  0-300
-
-Bassetite
-        Fe(UO2)2(PO4)2 +2.0000 H+  =  + 1.0000 Fe++ + 2.0000 HPO4-- + 2.0000 UO2++
-        log_k           -17.7240
-	-delta_H	-114.841	kJ/mol	# Calculated enthalpy of reaction	Bassetite
-#	Enthalpy of formation:	-1099.33 kcal/mol
-        -analytic -5.7788e+001 -4.5400e-002 4.0119e+003 1.6216e+001 6.8147e+001
-#       -Range:  0-200
-
-Be
-       Be +2.0000 H+ +0.5000 O2  =  + 1.0000 Be++ + 1.0000 H2O
-        log_k           104.2077
-	-delta_H	-662.608	kJ/mol	# Calculated enthalpy of reaction	Be
-#	Enthalpy of formation:	0 kJ/mol
-        -analytic -9.3960e+001 -2.4749e-002 3.6714e+004 3.3295e+001 5.7291e+002
-#       -Range:  0-300
-
-Be13U
-       Be13U +30.0000 H+ +7.5000 O2  =  + 1.0000 U++++ + 13.0000 Be++ + 15.0000 H2O
-        log_k           1504.5350
-	-delta_H	-9601.04	kJ/mol	# Calculated enthalpy of reaction	Be13U
-#	Enthalpy of formation:	-163.6 kJ/mol
-        -analytic -1.2388e+003 -3.2848e-001 5.2816e+005 4.3222e+002 8.2419e+003
-#       -Range:  0-300
-
-Beidellite-Ca
-        Ca.165Al2.33Si3.67O10(OH)2 +7.3200 H+  =  + 0.1650 Ca++ + 2.3300 Al+++ + 3.6700 SiO2 + 4.6600 H2O
-        log_k           5.5914
-	-delta_H	-162.403	kJ/mol	# Calculated enthalpy of reaction	Beidellite-Ca
-#	Enthalpy of formation:	-1370.66 kcal/mol
-        -analytic 2.3887e+001 4.4178e-003 1.5296e+004 -2.2343e+001 -1.4025e+006
-#       -Range:  0-300
-
-Beidellite-Cs
-        Cs.33Si3.67Al2.33O10(OH)2 +7.3200 H+  =  + 0.3300 Cs+ + 2.3300 Al+++ + 3.6700 SiO2 + 4.6600 H2O
-        log_k           5.1541
-	-delta_H	-149.851	kJ/mol	# Calculated enthalpy of reaction	Beidellite-Cs
-#	Enthalpy of formation:	-1372.59 kcal/mol
-        -analytic 2.1244e+001 2.1705e-003 1.4504e+004 -2.0250e+001 -1.3712e+006
-#       -Range:  0-300
-
-Beidellite-H
-        H.33Al2.33Si3.67O10(OH)2 +6.9900 H+  =  + 2.3300 Al+++ + 3.6700 SiO2 + 4.6600 H2O
-        log_k           4.6335
-	-delta_H	-154.65	kJ/mol	# Calculated enthalpy of reaction	Beidellite-H
-#	Enthalpy of formation:	-1351.1 kcal/mol
-        -analytic 5.4070e+000 3.4064e-003 1.6284e+004 -1.6028e+001 -1.5014e+006
-#       -Range:  0-300
-
-Beidellite-K
-        K.33Al2.33Si3.67O10(OH)2 +7.3200 H+  =  + 0.3300 K+ + 2.3300 Al+++ + 3.6700 SiO2 + 4.6600 H2O
-        log_k           5.3088
-	-delta_H	-150.834	kJ/mol	# Calculated enthalpy of reaction	Beidellite-K
-#	Enthalpy of formation:	-1371.9 kcal/mol
-        -analytic 1.0792e+001 3.4419e-003 1.5760e+004 -1.7333e+001 -1.4779e+006
-#       -Range:  0-300
-
-Beidellite-Mg
-        Mg.165Al2.33Si3.67O10(OH)2 +7.3200 H+  =  + 0.1650 Mg++ + 2.3300 Al+++ + 3.6700 SiO2 + 4.6600 H2O
-        log_k           5.5537
-	-delta_H	-165.455	kJ/mol	# Calculated enthalpy of reaction	Beidellite-Mg
-#	Enthalpy of formation:	-1366.89 kcal/mol
-        -analytic 1.3375e+001 3.0420e-003 1.5947e+004 -1.8728e+001 -1.4242e+006
-#       -Range:  0-300
-
-Beidellite-Na
-        Na.33Al2.33Si3.67O10(OH)2 +7.3200 H+  =  + 0.3300 Na+ + 2.3300 Al+++ + 3.6700 SiO2 + 4.6600 H2O
-        log_k           5.6473
-	-delta_H	-155.846	kJ/mol	# Calculated enthalpy of reaction	Beidellite-Na
-#	Enthalpy of formation:	-1369.76 kcal/mol
-        -analytic 1.1504e+001 3.9871e-003 1.5818e+004 -1.7762e+001 -1.4485e+006
-#       -Range:  0-300
-
-Berlinite
-        AlPO4 +1.0000 H+  =  + 1.0000 Al+++ + 1.0000 HPO4--
-        log_k           -7.2087
-	-delta_H	-96.6313	kJ/mol	# Calculated enthalpy of reaction	Berlinite
-#	Enthalpy of formation:	-1733.85 kJ/mol
-        -analytic -2.8134e+002 -9.9933e-002 1.0308e+004 1.0883e+002 1.6094e+002
-#       -Range:  0-300
-
-Berndtite
-        SnS2  =  + 1.0000 S2-- + 1.0000 Sn++
-        log_k           -34.5393
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Berndtite
-#	Enthalpy of formation:	-36.7 kcal/mol
-        -analytic -2.0311e+002 -7.6462e-002 -4.9879e+003 8.4082e+001 -7.7772e+001
-#       -Range:  0-300
-
-Bieberite
-        CoSO4:7H2O  =  + 1.0000 Co++ + 1.0000 SO4-- + 7.0000 H2O
-        log_k           -2.5051
-	-delta_H	11.3885	kJ/mol	# Calculated enthalpy of reaction	Bieberite
-#	Enthalpy of formation:	-2980.02 kJ/mol
-        -analytic -2.6405e+002 -7.2497e-002 6.6673e+003 1.0538e+002 1.0411e+002
-#       -Range:  0-300
-
-Birnessite
-        Mn8O14:5H2O +4.0000 H+  =  + 3.0000 MnO4-- + 5.0000 Mn++ + 7.0000 H2O
-        log_k           -85.5463
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Birnessite
-#	Enthalpy of formation:	0 kcal/mol
-
-Bischofite
-        MgCl2:6H2O  =  + 1.0000 Mg++ + 2.0000 Cl- + 6.0000 H2O
-        log_k           4.3923
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Bischofite
-#	Enthalpy of formation:	0 kcal/mol
-
-Bixbyite
-        Mn2O3 +6.0000 H+  =  + 2.0000 Mn+++ + 3.0000 H2O
-        log_k           -0.9655
-	-delta_H	-190.545	kJ/mol	# Calculated enthalpy of reaction	Bixbyite
-#	Enthalpy of formation:	-958.971 kJ/mol
-        -analytic -1.1600e+002 -2.8056e-003 1.3418e+004 2.8639e+001 2.0941e+002
-#       -Range:  0-300
-
-Bloedite
-        Na2Mg(SO4)2:4H2O  =  + 1.0000 Mg++ + 2.0000 Na+ + 2.0000 SO4-- + 4.0000 H2O
-        log_k           -2.4777
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Bloedite
-#	Enthalpy of formation:	0 kcal/mol
-
-Boehmite
-        AlO2H +3.0000 H+  =  + 1.0000 Al+++ + 2.0000 H2O
-        log_k           7.5642
-	-delta_H	-113.282	kJ/mol	# Calculated enthalpy of reaction	Boehmite
-#	Enthalpy of formation:	-238.24 kcal/mol
-        -analytic -1.2196e+002 -3.1138e-002 8.8643e+003 4.4075e+001 1.3835e+002
-#       -Range:  0-300
-
-Boltwoodite
-        K(H3O)(UO2)SiO4 +3.0000 H+  =  + 1.0000 K+ + 1.0000 SiO2 + 1.0000 UO2++ + 3.0000 H2O
-        log_k           14.8857
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Boltwoodite
-#	Enthalpy of formation:	0 kcal/mol
-
-Boltwoodite-Na
-        Na.7K.3(H3O)(UO2)SiO4:H2O +3.0000 H+  =  + 0.3000 K+ + 0.7000 Na+ + 1.0000 SiO2 + 1.0000 UO2++ + 4.0000 H2O
-        log_k           14.5834
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Boltwoodite-Na
-#	Enthalpy of formation:	0 kcal/mol
-
-Borax
-        Na2(B4O5(OH)4):8H2O +2.0000 H+  =  + 2.0000 Na+ + 4.0000 B(OH)3 + 5.0000 H2O
-        log_k           12.0395
-	-delta_H	80.5145	kJ/mol	# Calculated enthalpy of reaction	Borax
-#	Enthalpy of formation:	-6288.44 kJ/mol
-        -analytic 7.8374e+001 1.9328e-002 -5.3279e+003 -2.1914e+001 -8.3160e+001
-#       -Range:  0-300
-
-Boric_acid
-        B(OH)3  =  + 1.0000 B(OH)3
-        log_k           -0.1583
-	-delta_H	20.2651	kJ/mol	# Calculated enthalpy of reaction	Boric_acid
-#	Enthalpy of formation:	-1094.8 kJ/mol
-        -analytic 3.9122e+001 6.4058e-003 -2.2525e+003 -1.3592e+001 -3.5160e+001
-#       -Range:  0-300
-
-Bornite
-        Cu5FeS4 +4.0000 H+  =  + 1.0000 Cu++ + 1.0000 Fe++ + 4.0000 Cu+ + 4.0000 HS-
-        log_k           -102.4369
-	-delta_H	530.113	kJ/mol	# Calculated enthalpy of reaction	Bornite
-#	Enthalpy of formation:	-79.922 kcal/mol
-        -analytic -7.0495e+002 -2.0082e-001 -9.1376e+003 2.8004e+002 -1.4238e+002
-#       -Range:  0-300
-
-Brezinaite
-        Cr3S4 +4.0000 H+  =  + 1.0000 Cr++ + 2.0000 Cr+++ + 4.0000 HS-
-        log_k           2.7883
-	-delta_H	-216.731	kJ/mol	# Calculated enthalpy of reaction	Brezinaite
-#	Enthalpy of formation:	-111.9 kcal/mol
-        -analytic -7.0528e+001 -3.6568e-002 1.0598e+004 1.9665e+001 1.8000e+002
-#       -Range:  0-200
-
-Brochantite
-        Cu4(SO4)(OH)6 +6.0000 H+  =  + 1.0000 SO4-- + 4.0000 Cu++ + 6.0000 H2O
-        log_k           15.4363
-	-delta_H	-163.158	kJ/mol	# Calculated enthalpy of reaction	Brochantite
-#	Enthalpy of formation:	-2198.72 kJ/mol
-        -analytic -2.3609e+002 -3.9046e-002 1.5970e+004 8.4701e+001 2.7127e+002
-#       -Range:  0-200
-
-Bromellite
-        BeO +2.0000 H+  =  + 1.0000 Be++ + 1.0000 H2O
-        log_k           1.1309
-	-delta_H	-59.2743	kJ/mol	# Calculated enthalpy of reaction	Bromellite
-#	Enthalpy of formation:	-609.4 kJ/mol
-        -analytic 1.4790e+002 -4.6004e-001 -3.2577e+004 4.0273e+001 -5.0837e+002
-#       -Range:  0-300
-
-Brucite
-        Mg(OH)2 +2.0000 H+  =  + 1.0000 Mg++ + 2.0000 H2O
-        log_k           16.2980
-	-delta_H	-111.34	kJ/mol	# Calculated enthalpy of reaction	Brucite
-#	Enthalpy of formation:	-221.39 kcal/mol
-        -analytic -1.0280e+002 -1.9759e-002 9.0180e+003 3.8282e+001 1.4075e+002
-#       -Range:  0-300
-
-Brushite
-        CaHPO4:2H2O  =  + 1.0000 Ca++ + 1.0000 HPO4-- + 2.0000 H2O
-        log_k           6.5500
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Brushite
-#	Enthalpy of formation:	0 kcal/mol
-
-Bunsenite
-        NiO +2.0000 H+  =  + 1.0000 H2O + 1.0000 Ni++
-        log_k           12.4719
-	-delta_H	-100.069	kJ/mol	# Calculated enthalpy of reaction	Bunsenite
-#	Enthalpy of formation:	-57.3 kcal/mol
-        -analytic -8.1664e+001 -1.9796e-002 7.4064e+003 3.0385e+001 1.1559e+002
-#       -Range:  0-300
-
-Burkeite
-        Na6CO3(SO4)2 +1.0000 H+  =  + 1.0000 HCO3- + 2.0000 SO4-- + 6.0000 Na+
-        log_k           9.4866
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Burkeite
-#	Enthalpy of formation:	0 kcal/mol
-
-C
-       C +1.0000 H2O +1.0000 O2  =  + 1.0000 H+ + 1.0000 HCO3-
-        log_k           64.1735
-	-delta_H	-391.961	kJ/mol	# Calculated enthalpy of reaction	C
-#	Enthalpy of formation:	0 kcal/mol
-        -analytic -3.5556e+001 -3.3691e-002 1.9774e+004 1.7548e+001 3.0856e+002
-#       -Range:  0-300
-
-Ca
-       Ca +2.0000 H+ +0.5000 O2  =  + 1.0000 Ca++ + 1.0000 H2O
-        log_k           139.8465
-	-delta_H	-822.855	kJ/mol	# Calculated enthalpy of reaction	Ca
-#	Enthalpy of formation:	0 kJ/mol
-        -analytic -1.1328e+002 -2.6554e-002 4.7638e+004 4.1989e+001 -2.3545e+005
-#       -Range:  0-300
-
-Ca-Al_Pyroxene
-        CaAl2SiO6 +8.0000 H+  =  + 1.0000 Ca++ + 1.0000 SiO2 + 2.0000 Al+++ + 4.0000 H2O
-        log_k           35.9759
-	-delta_H	-361.548	kJ/mol	# Calculated enthalpy of reaction	Ca-Al_Pyroxene
-#	Enthalpy of formation:	-783.793 kcal/mol
-        -analytic -1.4664e+002 -5.0409e-002 2.1045e+004 5.1318e+001 3.2843e+002
-#       -Range:  0-300
-
-Ca2Al2O5:8H2O
-       Ca2Al2O5:8H2O +10.0000 H+  =  + 2.0000 Al+++ + 2.0000 Ca++ + 13.0000 H2O
-        log_k           59.5687
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Ca2Al2O5:8H2O
-#	Enthalpy of formation:	0 kcal/mol
-
-Ca2Cl2(OH)2:H2O
-       Ca2Cl2(OH)2:H2O +2.0000 H+  =  + 2.0000 Ca++ + 2.0000 Cl- + 3.0000 H2O
-        log_k           26.2901
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Ca2Cl2(OH)2:H2O
-#	Enthalpy of formation:	0 kcal/mol
-
-Ca2V2O7
-       Ca2V2O7 +1.0000 H2O  =  + 2.0000 Ca++ + 2.0000 H+ + 2.0000 VO4---
-        log_k           -39.7129
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Ca2V2O7
-#	Enthalpy of formation:	-3083.46 kJ/mol
-
-Ca3(AsO4)2
-       Ca3(AsO4)2 +4.0000 H+  =  + 2.0000 H2AsO4- + 3.0000 Ca++
-        log_k           17.8160
-	-delta_H	-149.956	kJ/mol	# Calculated enthalpy of reaction	Ca3(AsO4)2
-#	Enthalpy of formation:	-3298.41 kJ/mol
-        -analytic -1.4011e+002 -4.2945e-002 1.0981e+004 5.4107e+001 1.8652e+002
-#       -Range:  0-200
-
-Ca3Al2O6
-       Ca3Al2O6 +12.0000 H+  =  + 2.0000 Al+++ + 3.0000 Ca++ + 6.0000 H2O
-        log_k           113.0460
-	-delta_H	-833.336	kJ/mol	# Calculated enthalpy of reaction	Ca3Al2O6
-#	Enthalpy of formation:	-857.492 kcal/mol
-        -analytic -2.7163e+002 -5.2897e-002 5.0815e+004 9.2946e+001 8.6300e+002
-#       -Range:  0-200
-
-Ca3V2O8
-       Ca3V2O8  =  + 2.0000 VO4--- + 3.0000 Ca++
-        log_k           -18.3234
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Ca3V2O8
-#	Enthalpy of formation:	-3778.1 kJ/mol
-
-Ca4Al2Fe2O10
-       Ca4Al2Fe2O10 +20.0000 H+  =  + 2.0000 Al+++ + 2.0000 Fe+++ + 4.0000 Ca++ + 10.0000 H2O
-        log_k           140.5050
-	-delta_H	-1139.86	kJ/mol	# Calculated enthalpy of reaction	Ca4Al2Fe2O10
-#	Enthalpy of formation:	-1211 kcal/mol
-        -analytic -4.1808e+002 -8.2787e-002 7.0288e+004 1.4043e+002 1.1937e+003
-#       -Range:  0-200
-
-Ca4Al2O7:13H2O
-       Ca4Al2O7:13H2O +14.0000 H+  =  + 2.0000 Al+++ + 4.0000 Ca++ + 20.0000 H2O
-        log_k           107.2537
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Ca4Al2O7:13H2O
-#	Enthalpy of formation:	0 kcal/mol
-
-Ca4Al2O7:19H2O
-       Ca4Al2O7:19H2O +14.0000 H+  =  + 2.0000 Al+++ + 4.0000 Ca++ + 26.0000 H2O
-        log_k           103.6812
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Ca4Al2O7:19H2O
-#	Enthalpy of formation:	0 kcal/mol
-
-Ca4Cl2(OH)6:13H2O
-       Ca4Cl2(OH)6:13H2O +6.0000 H+  =  + 2.0000 Cl- + 4.0000 Ca++ + 19.0000 H2O
-        log_k           68.3283
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Ca4Cl2(OH)6:13H2O
-#	Enthalpy of formation:	0 kcal/mol
-
-CaAl2O4
-       CaAl2O4 +8.0000 H+  =  + 1.0000 Ca++ + 2.0000 Al+++ + 4.0000 H2O
-        log_k           46.9541
-	-delta_H	-436.952	kJ/mol	# Calculated enthalpy of reaction	CaAl2O4
-#	Enthalpy of formation:	-555.996 kcal/mol
-        -analytic -3.0378e+002 -7.9356e-002 3.0096e+004 1.1049e+002 4.6971e+002
-#       -Range:  0-300
-
-CaAl2O4:10H2O
-       CaAl2O4:10H2O +8.0000 H+  =  + 1.0000 Ca++ + 2.0000 Al+++ + 14.0000 H2O
-        log_k           37.9946
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	CaAl2O4:10H2O
-#	Enthalpy of formation:	0 kcal/mol
-
-CaAl4O7
-       CaAl4O7 +14.0000 H+  =  + 1.0000 Ca++ + 4.0000 Al+++ + 7.0000 H2O
-        log_k           68.6138
-	-delta_H	-718.464	kJ/mol	# Calculated enthalpy of reaction	CaAl4O7
-#	Enthalpy of formation:	-951.026 kcal/mol
-        -analytic -3.1044e+002 -6.7078e-002 4.4566e+004 1.0085e+002 7.5689e+002
-#       -Range:  0-200
-
-CaSO4:0.5H2O(beta)
-       CaSO4:0.5H2O  =  + 0.5000 H2O + 1.0000 Ca++ + 1.0000 SO4--
-        log_k           -3.4934
-	-delta_H	-20.804	kJ/mol	# Calculated enthalpy of reaction	CaSO4:0.5H2O(beta)
-#	Enthalpy of formation:	-1574.8 kJ/mol
-        -analytic -2.3054e+002 -8.2832e-002 5.9132e+003 9.3705e+001 9.2338e+001
-#       -Range:  0-300
-
-CaSeO3:2H2O
-       CaSeO3:2H2O  =  + 1.0000 Ca++ + 1.0000 SeO3-- + 2.0000 H2O
-        log_k           -4.6213
-	-delta_H	-14.1963	kJ/mol	# Calculated enthalpy of reaction	CaSeO3:2H2O
-#	Enthalpy of formation:	-384.741 kcal/mol
-        -analytic -4.1771e+001 -2.0735e-002 9.7870e+002 1.6180e+001 1.6634e+001
-#       -Range:  0-200
-
-CaSeO4
-       CaSeO4  =  + 1.0000 Ca++ + 1.0000 SeO4--
-        log_k           -3.0900
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	CaSeO4
-#	Enthalpy of formation:	0 kcal/mol
-
-CaUO4
-       CaUO4 +4.0000 H+  =  + 1.0000 Ca++ + 1.0000 UO2++ + 2.0000 H2O
-        log_k           15.9420
-	-delta_H	-131.46	kJ/mol	# Calculated enthalpy of reaction	CaUO4
-#	Enthalpy of formation:	-2002.3 kJ/mol
-        -analytic -8.7902e+001 -1.9810e-002 9.2354e+003 3.1832e+001 1.4414e+002
-#       -Range:  0-300
-
-CaV2O6
-       CaV2O6 +2.0000 H2O  =  + 1.0000 Ca++ + 2.0000 VO4--- + 4.0000 H+
-        log_k           -51.3617
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	CaV2O6
-#	Enthalpy of formation:	-2329.34 kJ/mol
-
-CaZrO3
-       CaZrO3 +4.0000 H+  =  + 1.0000 Ca++ + 1.0000 H2O + 1.0000 Zr(OH)2++
-        log_k           -148.5015
-	-delta_H	801.282	kJ/mol	# Calculated enthalpy of reaction	CaZrO3
-#	Enthalpy of formation:	-650.345 kcal/mol
-        -analytic -7.7908e+001 -1.4388e-002 -3.9635e+004 2.6932e+001 -6.7303e+002
-#       -Range:  0-200
-
-Cadmoselite
-        CdSe  =  + 1.0000 Cd++ + 1.0000 Se--
-        log_k           -33.8428
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Cadmoselite
-#	Enthalpy of formation:	-34.6 kcal/mol
-        -analytic -5.3432e+001 -1.3973e-002 -5.8989e+003 1.7591e+001 -9.2031e+001
-#       -Range:  0-300
-
-Calcite
-        CaCO3 +1.0000 H+  =  + 1.0000 Ca++ + 1.0000 HCO3-
-        log_k           1.8487
-	-delta_H	-25.7149	kJ/mol	# Calculated enthalpy of reaction	Calcite
-#	Enthalpy of formation:	-288.552 kcal/mol
-        -analytic -1.4978e+002 -4.8370e-002 4.8974e+003 6.0458e+001 7.6464e+001
-#       -Range:  0-300
-
-Calomel
-        Hg2Cl2  =  + 1.0000 Hg2++ + 2.0000 Cl-
-        log_k           -17.8241
-	-delta_H	98.0267	kJ/mol	# Calculated enthalpy of reaction	Calomel
-#	Enthalpy of formation:	-265.37 kJ/mol
-        -analytic -4.8868e+001 -2.5540e-002 -2.8439e+003 1.9475e+001 -4.8277e+001
-#       -Range:  0-200
-
-Carnallite
-        KMgCl3:6H2O  =  + 1.0000 K+ + 1.0000 Mg++ + 3.0000 Cl- + 6.0000 H2O
-        log_k           4.2721
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Carnallite
-#	Enthalpy of formation:	0 kcal/mol
-
-Carnotite
-        K2(UO2)2(VO4)2  =  + 2.0000 K+ + 2.0000 UO2++ + 2.0000 VO4---
-        log_k           -56.3811
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Carnotite
-#	Enthalpy of formation:	-1173.9 kJ/mol
-
-Cassiterite
-        SnO2 +2.0000 H+  =  + 0.5000 O2 + 1.0000 H2O + 1.0000 Sn++
-        log_k           -46.1203
-	-delta_H	280.048	kJ/mol	# Calculated enthalpy of reaction	Cassiterite
-#	Enthalpy of formation:	-138.8 kcal/mol
-        -analytic -8.9264e+001 -1.5743e-002 -1.1497e+004 3.4917e+001 -1.7937e+002
-#       -Range:  0-300
-
-Cattierite
-        CoS2  =  + 1.0000 Co++ + 1.0000 S2--
-        log_k           -29.9067
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Cattierite
-#	Enthalpy of formation:	-36.589 kcal/mol
-        -analytic -2.1970e+002 -7.8585e-002 -1.9592e+003 8.8809e+001 -3.0507e+001
-#       -Range:  0-300
-
-Cd
-       Cd +2.0000 H+ +0.5000 O2  =  + 1.0000 Cd++ + 1.0000 H2O
-        log_k           56.6062
-	-delta_H	-355.669	kJ/mol	# Calculated enthalpy of reaction	Cd
-#	Enthalpy of formation:	0 kJ/mol
-        -analytic -7.2027e+001 -2.0250e-002 2.0474e+004 2.6814e+001 -3.2348e+004
-#       -Range:  0-300
-
-Cd(BO2)2
-       Cd(BO2)2 +2.0000 H+ +2.0000 H2O  =  + 1.0000 Cd++ + 2.0000 B(OH)3
-        log_k           9.8299
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Cd(BO2)2
-#	Enthalpy of formation:	0 kcal/mol
-
-Cd(IO3)2
-       Cd(IO3)2  =  + 1.0000 Cd++ + 2.0000 IO3-
-        log_k           -7.5848
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Cd(IO3)2
-#	Enthalpy of formation:	0 kcal/mol
-
-Cd(OH)2
-       Cd(OH)2 +2.0000 H+  =  + 1.0000 Cd++ + 2.0000 H2O
-        log_k           13.7382
-	-delta_H	-87.0244	kJ/mol	# Calculated enthalpy of reaction	Cd(OH)2
-#	Enthalpy of formation:	-560.55 kJ/mol
-        -analytic -7.7001e+001 -6.9251e-003 7.4684e+003 2.7380e+001 1.2685e+002
-#       -Range:  0-200
-
-Cd(OH)Cl
-       Cd(OH)Cl +1.0000 H+  =  + 1.0000 Cd++ + 1.0000 Cl- + 1.0000 H2O
-        log_k           3.5435
-	-delta_H	-30.3888	kJ/mol	# Calculated enthalpy of reaction	Cd(OH)Cl
-#	Enthalpy of formation:	-498.427 kJ/mol
-        -analytic -4.5477e+001 -1.5809e-002 2.5333e+003 1.8279e+001 4.3035e+001
-#       -Range:  0-200
-
-Cd3(AsO4)2
-       Cd3(AsO4)2 +4.0000 H+  =  + 2.0000 H2AsO4- + 3.0000 Cd++
-        log_k           4.0625
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Cd3(AsO4)2
-#	Enthalpy of formation:	0 kcal/mol
-
-Cd3(PO4)2
-       Cd3(PO4)2 +2.0000 H+  =  + 2.0000 HPO4-- + 3.0000 Cd++
-        log_k           -7.8943
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Cd3(PO4)2
-#	Enthalpy of formation:	0 kcal/mol
-
-Cd3(SO4)(OH)4
-       Cd3(SO4)(OH)4 +4.0000 H+  =  + 1.0000 SO4-- + 3.0000 Cd++ + 4.0000 H2O
-        log_k           22.5735
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Cd3(SO4)(OH)4
-#	Enthalpy of formation:	0 kcal/mol
-
-Cd3(SO4)2(OH)2
-       Cd3(SO4)2(OH)2 +2.0000 H+  =  + 2.0000 H2O + 2.0000 SO4-- + 3.0000 Cd++
-        log_k           6.7180
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Cd3(SO4)2(OH)2
-#	Enthalpy of formation:	0 kcal/mol
-
-CdBr2
-       CdBr2  =  + 1.0000 Cd++ + 2.0000 Br-
-        log_k           -1.8470
-	-delta_H	-2.67548	kJ/mol	# Calculated enthalpy of reaction	CdBr2
-#	Enthalpy of formation:	-316.229 kJ/mol
-        -analytic 1.3056e+000 -2.0628e-002 -1.3318e+003 3.0126e+000 -2.2616e+001
-#       -Range:  0-200
-
-CdBr2:4H2O
-       CdBr2:4H2O  =  + 1.0000 Cd++ + 2.0000 Br- + 4.0000 H2O
-        log_k           -2.3378
-	-delta_H	30.2812	kJ/mol	# Calculated enthalpy of reaction	CdBr2:4H2O
-#	Enthalpy of formation:	-1492.54 kJ/mol
-        -analytic -1.0038e+002 -2.1045e-002 1.6896e+003 3.9864e+001 2.8726e+001
-#       -Range:  0-200
-
-CdCl2
-       CdCl2  =  + 1.0000 Cd++ + 2.0000 Cl-
-        log_k           -0.6474
-	-delta_H	-18.5391	kJ/mol	# Calculated enthalpy of reaction	CdCl2
-#	Enthalpy of formation:	-391.518 kJ/mol
-        -analytic -1.5230e+001 -2.4574e-002 -8.1017e+001 8.9599e+000 -1.3702e+000
-#       -Range:  0-200
-
-CdCl2(NH3)2
-       CdCl2(NH3)2  =  + 1.0000 Cd++ + 2.0000 Cl- + 2.0000 NH3
-        log_k           -8.7864
-	-delta_H	63.534	kJ/mol	# Calculated enthalpy of reaction	CdCl2(NH3)2
-#	Enthalpy of formation:	-636.265 kJ/mol
-        -analytic -5.5283e+001 -2.1791e-002 -2.1150e+003 2.4279e+001 -3.5896e+001
-#       -Range:  0-200
-
-CdCl2(NH3)4
-       CdCl2(NH3)4  =  + 1.0000 Cd++ + 2.0000 Cl- + 4.0000 NH3
-        log_k           -6.8044
-	-delta_H	81.7931	kJ/mol	# Calculated enthalpy of reaction	CdCl2(NH3)4
-#	Enthalpy of formation:	-817.198 kJ/mol
-        -analytic -9.5682e+001 -1.8853e-002 -8.3875e+002 3.9322e+001 -1.4210e+001
-#       -Range:  0-200
-
-CdCl2(NH3)6
-       CdCl2(NH3)6  =  + 1.0000 Cd++ + 2.0000 Cl- + 6.0000 NH3
-        log_k           -4.7524
-	-delta_H	97.2971	kJ/mol	# Calculated enthalpy of reaction	CdCl2(NH3)6
-#	Enthalpy of formation:	-995.376 kJ/mol
-        -analytic -1.3662e+002 -1.5941e-002 5.8572e+002 5.4415e+001 9.9937e+000
-#       -Range:  0-200
-
-CdCl2:H2O
-       CdCl2:H2O  =  + 1.0000 Cd++ + 1.0000 H2O + 2.0000 Cl-
-        log_k           -1.6747
-	-delta_H	-7.44943	kJ/mol	# Calculated enthalpy of reaction	CdCl2:H2O
-#	Enthalpy of formation:	-688.446 kJ/mol
-        -analytic -4.1097e+001 -2.4685e-002 5.2687e+002 1.8188e+001 8.9615e+000
-#       -Range:  0-200
-
-CdCr2O4
-       CdCr2O4 +8.0000 H+  =  + 1.0000 Cd++ + 2.0000 Cr+++ + 4.0000 H2O
-        log_k           14.9969
-	-delta_H	-255.676	kJ/mol	# Calculated enthalpy of reaction	CdCr2O4
-#	Enthalpy of formation:	-344.3 kcal/mol
-        -analytic -1.7446e+002 -9.1086e-003 1.9223e+004 5.1605e+001 3.2650e+002
-#       -Range:  0-200
-
-CdF2
-       CdF2  =  + 1.0000 Cd++ + 2.0000 F-
-        log_k           -1.1464
-	-delta_H	-46.064	kJ/mol	# Calculated enthalpy of reaction	CdF2
-#	Enthalpy of formation:	-700.529 kJ/mol
-        -analytic -3.0654e+001 -2.4790e-002 1.7893e+003 1.2482e+001 3.0395e+001
-#       -Range:  0-200
-
-CdI2
-       CdI2  =  + 1.0000 Cd++ + 2.0000 I-
-        log_k           -3.4825
-	-delta_H	13.7164	kJ/mol	# Calculated enthalpy of reaction	CdI2
-#	Enthalpy of formation:	-203.419 kJ/mol
-        -analytic -1.5446e+001 -2.4758e-002 -1.6422e+003 1.0041e+001 -2.7882e+001
-#       -Range:  0-200
-
-CdS
-       CdS +1.0000 H+  =  + 1.0000 Cd++ + 1.0000 HS-
-        log_k           -15.9095
-	-delta_H	70.1448	kJ/mol	# Calculated enthalpy of reaction	CdS
-#	Enthalpy of formation:	-162.151 kJ/mol
-        -analytic -2.9492e+001 -1.5181e-002 -3.4695e+003 1.2019e+001 -5.8907e+001
-#       -Range:  0-200
-
-CdSO4
-       CdSO4  =  + 1.0000 Cd++ + 1.0000 SO4--
-        log_k           -0.1061
-	-delta_H	-52.1304	kJ/mol	# Calculated enthalpy of reaction	CdSO4
-#	Enthalpy of formation:	-933.369 kJ/mol
-        -analytic 7.7104e+000 -1.7161e-002 8.7067e+002 -2.2763e+000 1.4783e+001
-#       -Range:  0-200
-
-CdSO4:2.667H2O
-       CdSO4:2.667H2O  =  + 1.0000 Cd++ + 1.0000 SO4-- + 2.6670 H2O
-        log_k           -1.8015
-	-delta_H	-18.5302	kJ/mol	# Calculated enthalpy of reaction	CdSO4:2.667H2O
-#	Enthalpy of formation:	-1729.3 kJ/mol
-        -analytic -5.0331e+001 -1.4983e-002 2.0271e+003 1.8665e+001 3.4440e+001
-#       -Range:  0-200
-
-CdSO4:H2O
-       CdSO4:H2O  =  + 1.0000 Cd++ + 1.0000 H2O + 1.0000 SO4--
-        log_k           -1.6529
-	-delta_H	-31.6537	kJ/mol	# Calculated enthalpy of reaction	CdSO4:H2O
-#	Enthalpy of formation:	-1239.68 kJ/mol
-        -analytic -1.7142e+001 -1.7295e-002 9.9184e+002 6.9943e+000 1.6849e+001
-#       -Range:  0-200
-
-CdSeO3
-       CdSeO3  =  + 1.0000 Cd++ + 1.0000 SeO3--
-        log_k           -8.8086
-	-delta_H	-9.92156	kJ/mol	# Calculated enthalpy of reaction	CdSeO3
-#	Enthalpy of formation:	-575.169 kJ/mol
-        -analytic 7.1762e+000 -1.8892e-002 -1.4680e+003 -2.1984e+000 -2.4932e+001
-#       -Range:  0-200
-
-CdSeO4
-       CdSeO4  =  + 1.0000 Cd++ + 1.0000 SeO4--
-        log_k           -2.2132
-	-delta_H	-41.9836	kJ/mol	# Calculated enthalpy of reaction	CdSeO4
-#	Enthalpy of formation:	-633.063 kJ/mol
-        -analytic -4.9901e+000 -1.9755e-002 7.3162e+002 2.5063e+000 1.2426e+001
-#       -Range:  0-200
-
-CdSiO3
-       CdSiO3 +2.0000 H+  =  + 1.0000 Cd++ + 1.0000 H2O + 1.0000 SiO2
-        log_k           7.5136
-	-delta_H	-50.3427	kJ/mol	# Calculated enthalpy of reaction	CdSiO3
-#	Enthalpy of formation:	-1189.09 kJ/mol
-        -analytic 2.6419e+002 6.2488e-002 -5.3518e+003 -1.0401e+002 -9.0973e+001
-#       -Range:  0-200
-
-Ce
-       Ce +3.0000 H+ +0.7500 O2  =  + 1.0000 Ce+++ + 1.5000 H2O
-        log_k           182.9563
-	-delta_H	-1120.06	kJ/mol	# Calculated enthalpy of reaction	Ce
-#	Enthalpy of formation:	0 kJ/mol
-        -analytic -5.1017e+001 -2.6149e-002 5.8511e+004 1.8382e+001 9.1302e+002
-#       -Range:  0-300
-
-Ce(OH)3
-       Ce(OH)3 +3.0000 H+  =  + 1.0000 Ce+++ + 3.0000 H2O
-        log_k           19.8852
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Ce(OH)3
-#	Enthalpy of formation:	0 kcal/mol
-
-Ce(OH)3(am)
-       Ce(OH)3 +3.0000 H+  =  + 1.0000 Ce+++ + 3.0000 H2O
-        log_k           21.1852
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Ce(OH)3(am)
-#	Enthalpy of formation:	0 kcal/mol
-
-Ce2(CO3)3:8H2O
-       Ce2(CO3)3:8H2O +3.0000 H+  =  + 2.0000 Ce+++ + 3.0000 HCO3- + 8.0000 H2O
-        log_k           -4.1136
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Ce2(CO3)3:8H2O
-#	Enthalpy of formation:	0 kcal/mol
-
-Ce2O3
-       Ce2O3 +6.0000 H+  =  + 2.0000 Ce+++ + 3.0000 H2O
-        log_k           62.3000
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Ce2O3
-#	Enthalpy of formation:	0 kcal/mol
-
-Ce3(PO4)4
-       Ce3(PO4)4 +4.0000 H+  =  + 3.0000 Ce++++ + 4.0000 HPO4--
-        log_k           -40.8127
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Ce3(PO4)4
-#	Enthalpy of formation:	0 kcal/mol
-
-CeF3:.5H2O
-       CeF3:.5H2O  =  + 0.5000 H2O + 1.0000 Ce+++ + 3.0000 F-
-        log_k           -18.8000
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	CeF3:.5H2O
-#	Enthalpy of formation:	0 kcal/mol
-
-CeO2
-       CeO2 +4.0000 H+  =  + 1.0000 Ce++++ + 2.0000 H2O
-        log_k           -8.1600
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	CeO2
-#	Enthalpy of formation:	0 kcal/mol
-
-CePO4:10H2O
-       CePO4:10H2O +1.0000 H+  =  + 1.0000 Ce+++ + 1.0000 HPO4-- + 10.0000 H2O
-        log_k           -12.2782
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	CePO4:10H2O
-#	Enthalpy of formation:	0 kcal/mol
-
-Celadonite
-        KMgAlSi4O10(OH)2 +6.0000 H+  =  + 1.0000 Al+++ + 1.0000 K+ + 1.0000 Mg++ + 4.0000 H2O + 4.0000 SiO2
-        log_k           7.4575
-	-delta_H	-74.3957	kJ/mol	# Calculated enthalpy of reaction	Celadonite
-#	Enthalpy of formation:	-1394.9 kcal/mol
-        -analytic -3.3097e+001 1.7989e-002 1.8919e+004 -2.1219e+000 -2.0588e+006
-#       -Range:  0-300
-
-Celestite
-        SrSO4  =  + 1.0000 SO4-- + 1.0000 Sr++
-        log_k           -5.6771
-	-delta_H	-7.40568	kJ/mol	# Calculated enthalpy of reaction	Celestite
-#	Enthalpy of formation:	-347.3 kcal/mol
-        -analytic -1.9063e+002 -7.4552e-002 3.9050e+003 7.8416e+001 6.0991e+001
-#       -Range:  0-300
-
-Cerussite
-        PbCO3 +1.0000 H+  =  + 1.0000 HCO3- + 1.0000 Pb++
-        log_k           -3.2091
-	-delta_H	13.8992	kJ/mol	# Calculated enthalpy of reaction	Cerussite
-#	Enthalpy of formation:	-168 kcal/mol
-        -analytic -1.2887e+002 -4.4372e-002 2.2336e+003 5.3091e+001 3.4891e+001
-#       -Range:  0-300
-
-Chalcanthite
-        CuSO4:5H2O  =  + 1.0000 Cu++ + 1.0000 SO4-- + 5.0000 H2O
-        log_k           -2.6215
-	-delta_H	6.57556	kJ/mol	# Calculated enthalpy of reaction	Chalcanthite
-#	Enthalpy of formation:	-2279.68 kJ/mol
-        -analytic -1.1262e+002 -1.5544e-002 3.6176e+003 4.1420e+001 6.1471e+001
-#       -Range:  0-200
-
-Chalcedony
-        SiO2  =  + 1.0000 SiO2
-        log_k           -3.7281
-	-delta_H	31.4093	kJ/mol	# Calculated enthalpy of reaction	Chalcedony
-#	Enthalpy of formation:	-217.282 kcal/mol
-        -analytic -9.0068e+000 9.3241e-003 4.0535e+003 -1.0830e+000 -7.5077e+005
-#       -Range:  0-300
-
-Chalcocite
-        Cu2S +1.0000 H+  =  + 1.0000 HS- + 2.0000 Cu+
-        log_k           -34.7342
-	-delta_H	206.748	kJ/mol	# Calculated enthalpy of reaction	Chalcocite
-#	Enthalpy of formation:	-19 kcal/mol
-        -analytic -1.3703e+002 -4.0727e-002 -7.1694e+003 5.5963e+001 -1.1183e+002
-#       -Range:  0-300
-
-Chalcocyanite
-        CuSO4  =  + 1.0000 Cu++ + 1.0000 SO4--
-        log_k           2.9239
-	-delta_H	-72.5128	kJ/mol	# Calculated enthalpy of reaction	Chalcocyanite
-#	Enthalpy of formation:	-771.4 kJ/mol
-        -analytic 5.8173e+000 -1.6933e-002 2.0097e+003 -1.8583e+000 3.4126e+001
-#       -Range:  0-200
-
-Chalcopyrite
-        CuFeS2 +2.0000 H+  =  + 1.0000 Cu++ + 1.0000 Fe++ + 2.0000 HS-
-        log_k           -32.5638
-	-delta_H	127.206	kJ/mol	# Calculated enthalpy of reaction	Chalcopyrite
-#	Enthalpy of formation:	-44.453 kcal/mol
-        -analytic -3.1575e+002 -9.8947e-002 8.3400e+002 1.2522e+002 1.3106e+001
-#       -Range:  0-300
-
-Chamosite-7A
-        Fe2Al2SiO5(OH)4 +10.0000 H+  =  + 1.0000 SiO2 + 2.0000 Al+++ + 2.0000 Fe++ + 7.0000 H2O
-        log_k           32.8416
-	-delta_H	-364.213	kJ/mol	# Calculated enthalpy of reaction	Chamosite-7A
-#	Enthalpy of formation:	-902.407 kcal/mol
-        -analytic -2.5581e+002 -7.0890e-002 2.4619e+004 9.1789e+001 3.8424e+002
-#       -Range:  0-300
-
-Chlorargyrite
-        AgCl  =  + 1.0000 Ag+ + 1.0000 Cl-
-        log_k           -9.7453
-	-delta_H	65.739	kJ/mol	# Calculated enthalpy of reaction	Chlorargyrite
-#	Enthalpy of formation:	-30.37 kcal/mol
-        -analytic -9.6834e+001 -3.4624e-002 -1.1820e+003 4.0962e+001 -1.8415e+001
-#       -Range:  0-300
-
-Chloromagnesite
-        MgCl2  =  + 1.0000 Mg++ + 2.0000 Cl-
-        log_k           21.8604
-	-delta_H	-158.802	kJ/mol	# Calculated enthalpy of reaction	Chloromagnesite
-#	Enthalpy of formation:	-641.317 kJ/mol
-        -analytic -2.3640e+002 -8.2017e-002 1.3480e+004 9.5963e+001 2.1042e+002
-#       -Range:  0-300
-
-Chromite
-        FeCr2O4 +8.0000 H+  =  + 1.0000 Fe++ + 2.0000 Cr+++ + 4.0000 H2O
-        log_k           15.1685
-	-delta_H	-267.755	kJ/mol	# Calculated enthalpy of reaction	Chromite
-#	Enthalpy of formation:	-1444.83 kJ/mol
-        -analytic -1.9060e+002 -2.5695e-002 1.9465e+004 5.9865e+001 3.0379e+002
-#       -Range:  0-300
-
-Chrysocolla
-        CuSiH4O5 +2.0000 H+  =  + 1.0000 Cu++ + 1.0000 SiO2 + 3.0000 H2O
-        log_k           6.2142
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Chrysocolla
-#	Enthalpy of formation:	0 kcal/mol
-
-Chrysotile
-        Mg3Si2O5(OH)4 +6.0000 H+  =  + 2.0000 SiO2 + 3.0000 Mg++ + 5.0000 H2O
-        log_k           31.1254
-	-delta_H	-218.041	kJ/mol	# Calculated enthalpy of reaction	Chrysotile
-#	Enthalpy of formation:	-1043.12 kcal/mol
-        -analytic -9.2462e+001 -1.1359e-002 1.8312e+004 2.9289e+001 -6.2342e+005
-#       -Range:  0-300
-
-Cinnabar
-        HgS +1.0000 H+  =  + 1.0000 HS- + 1.0000 Hg++
-        log_k           -38.9666
-	-delta_H	207.401	kJ/mol	# Calculated enthalpy of reaction	Cinnabar
-#	Enthalpy of formation:	-12.75 kcal/mol
-        -analytic -1.5413e+002 -4.6846e-002 -6.9806e+003 6.1639e+001 -1.0888e+002
-#       -Range:  0-300
-
-Claudetite
-        As2O3 +3.0000 H2O  =  + 2.0000 H+ + 2.0000 H2AsO3-
-        log_k           -19.7647
-	-delta_H	82.3699	kJ/mol	# Calculated enthalpy of reaction	Claudetite
-#	Enthalpy of formation:	-654.444 kJ/mol
-        -analytic -1.4164e+002 -6.3704e-002 -2.1679e+003 5.9856e+001 -3.3787e+001
-#       -Range:  0-300
-
-Clausthalite
-        PbSe  =  + 1.0000 Pb++ + 1.0000 Se--
-        log_k           -36.2531
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Clausthalite
-#	Enthalpy of formation:	-102.9 kJ/mol
-        -analytic -2.6473e+001 -1.0666e-002 -8.5540e+003 8.9226e+000 -1.3347e+002
-#       -Range:  0-300
-
-Clinochalcomenite
-        CuSeO3:2H2O  =  + 1.0000 Cu++ + 1.0000 SeO3-- + 2.0000 H2O
-        log_k           -6.7873
-	-delta_H	-31.6645	kJ/mol	# Calculated enthalpy of reaction	Clinochalcomenite
-#	Enthalpy of formation:	-235.066 kcal/mol
-        -analytic -4.6465e+001 -1.8071e-002 2.0307e+003 1.5455e+001 3.4499e+001
-#       -Range:  0-200
-
-Clinochlore-14A
-        Mg5Al2Si3O10(OH)8 +16.0000 H+  =  + 2.0000 Al+++ + 3.0000 SiO2 + 5.0000 Mg++ + 12.0000 H2O
-        log_k           67.2391
-	-delta_H	-612.379	kJ/mol	# Calculated enthalpy of reaction	Clinochlore-14A
-#	Enthalpy of formation:	-2116.96 kcal/mol
-        -analytic -2.0441e+002 -6.2268e-002 3.5388e+004 6.9239e+001 5.5225e+002
-#       -Range:  0-300
-
-Clinochlore-7A
-        Mg5Al2Si3O10(OH)8 +16.0000 H+  =  + 2.0000 Al+++ + 3.0000 SiO2 + 5.0000 Mg++ + 12.0000 H2O
-        log_k           70.6124
-	-delta_H	-628.14	kJ/mol	# Calculated enthalpy of reaction	Clinochlore-7A
-#	Enthalpy of formation:	-2113.2 kcal/mol
-        -analytic -2.1644e+002 -6.4187e-002 3.6548e+004 7.4123e+001 5.7037e+002
-#       -Range:  0-300
-
-Clinoptilolite
-#        Na.954K.543Ca.761Mg.124Sr.036Ba.062Mn.002Al3.45F +13.8680 H+  =  + 0.0020 Mn++ + 0.0170 Fe+++ + 0.0360 Sr++ + 0.0620 Ba++ + 0.1240 Mg++ + 0.5430 K+ + 0.7610 Ca++ + 0.9540 Na+ + 3.4500 Al+++ + 14.5330 SiO2 17.8560 H2O
-         Na.954K.543Ca.761Mg.124Sr.036Ba.062Mn.002Al3.45Fe.017Si14.5330O46.922H21.844 +13.8680 H+  =  + 0.0020 Mn++ + 0.0170 Fe+++ + 0.0360 Sr++ + 0.0620 Ba++ + 0.1240 Mg++ + 0.5430 K+ + 0.7610 Ca++ + 0.9540 Na+ + 3.4500 Al+++ + 14.5330 SiO2 + 17.8560 H2O 
-        log_k           -9.7861
-	-delta_H	-20.8784	kJ/mol	# Calculated enthalpy of reaction	Clinoptilolite
-#	Enthalpy of formation:	-20587.8 kJ/mol
-        -analytic -1.3213e+000 6.4960e-002 5.0630e+004 -4.6120e+001 -7.4699e+006
-#       -Range:  0-300
-
-Clinoptilolite-Ca
-        Ca1.7335Al3.45Fe.017Si14.533O36:10.922H2O +13.8680 H+  =  + 0.0170 Fe+++ + 1.7335 Ca++ + 3.4500 Al+++ + 14.5330 SiO2 + 17.8560 H2O
-        log_k           -7.0095
-	-delta_H	-74.6745	kJ/mol	# Calculated enthalpy of reaction	Clinoptilolite-Ca
-#	Enthalpy of formation:	-4919.84 kcal/mol
-        -analytic -4.4820e+001 5.3696e-002 5.4878e+004 -3.1459e+001 -7.5491e+006
-#       -Range:  0-300
-
-Clinoptilolite-Cs
-        Cs3.467Al3.45Fe.017Si14.533O36:10.922H2O +13.8680 H+  =  + 0.0170 Fe+++ + 3.4500 Al+++ + 3.4670 Cs+ + 14.5330 SiO2 + 17.8560 H2O
-        log_k           -13.0578
-	-delta_H	96.9005	kJ/mol	# Calculated enthalpy of reaction	Clinoptilolite-Cs
-#	Enthalpy of formation:	-4949.65 kcal/mol
-        -analytic -8.4746e+000 7.1997e-002 4.9675e+004 -4.1406e+001 -8.0632e+006
-#       -Range:  0-300
-
-Clinoptilolite-K
-        K3.467Al3.45Fe.017Si14.533O36:10.922H2O +13.8680 H+  =  + 0.0170 Fe+++ + 3.4500 Al+++ + 3.4670 K+ + 14.5330 SiO2 + 17.8560 H2O
-        log_k           -10.9485
-	-delta_H	67.4862	kJ/mol	# Calculated enthalpy of reaction	Clinoptilolite-K
-#	Enthalpy of formation:	-4937.77 kcal/mol
-        -analytic 1.1697e+001 6.9480e-002 4.7718e+004 -4.7442e+001 -7.6907e+006
-#       -Range:  0-300
-
-Clinoptilolite-NH4
-        (NH4)3.467Al3.45Fe.017Si14.533O36:10.922H2O +10.4010 H+  =  + 0.0170 Fe+++ + 3.4500 Al+++ + 3.4670 NH3 + 14.5330 SiO2 + 17.8560 H2O
-        log_k           -42.4791
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Clinoptilolite-NH4
-#	Enthalpy of formation:	0 kcal/mol
-
-Clinoptilolite-Na
-        Na3.467Al3.45Fe.017Si14.533O36:10.922H2O +13.8680 H+  =  + 0.0170 Fe+++ + 3.4500 Al+++ + 3.4670 Na+ + 14.5330 SiO2 + 17.8560 H2O
-        log_k           -7.1363
-	-delta_H	2.32824	kJ/mol	# Calculated enthalpy of reaction	Clinoptilolite-Na
-#	Enthalpy of formation:	-4912.36 kcal/mol
-        -analytic -3.4572e+001 6.8377e-002 5.1962e+004 -3.3426e+001 -7.5586e+006
-#       -Range:  0-300
-
-Clinoptilolite-Sr
-        Sr1.7335Al3.45Fe.017Si14.533O36:10.922H2O +13.8680 H+  =  + 0.0170 Fe+++ + 1.7335 Sr++ + 3.4500 Al+++ + 14.5330 SiO2 + 17.8560 H2O
-        log_k           -7.1491
-	-delta_H	-66.2129	kJ/mol	# Calculated enthalpy of reaction	Clinoptilolite-Sr
-#	Enthalpy of formation:	-4925.1 kcal/mol
-        -analytic 3.2274e+001 6.7050e-002 5.0880e+004 -5.9597e+001 -7.3876e+006
-#       -Range:  0-300
-
-Clinoptilolite-dehy
-#        Sr.036Mg.124Ca.761Mn.002Ba.062K.543Na.954Al3.45F +13.8680 H+  =  + 0.0020 Mn++ + 0.0170 Fe+++ + 0.0360 Sr++ + 0.0620 Ba++ + 0.1240 Mg++ + 0.5430 K+ + 0.7610 Ca++ + 0.9540 Na+ + 3.4500 Al+++ + 6.9340 H2O 14.5330 SiO2
-        Sr.036Mg.124Ca.761Mn.002Ba.062K.543Na.954Al3.45Fe.017Si14.533O36 +13.8680 H+  =  + 0.0020 Mn++ + 0.0170 Fe+++ + 0.0360 Sr++ + 0.0620 Ba++ + 0.1240 Mg++ + 0.5430 K+ + 0.7610 Ca++ + 0.9540 Na+ + 3.4500 Al+++ + 6.9340 H2O + 14.5330 SiO2 
-        log_k           25.8490
-	-delta_H	-276.592	kJ/mol	# Calculated enthalpy of reaction	Clinoptilolite-dehy
-#	Enthalpy of formation:	-17210.2 kJ/mol
-        -analytic -2.0505e+002 6.0155e-002 8.2682e+004 1.5333e+001 -9.1369e+006
-#       -Range:  0-300
-
-Clinoptilolite-dehy-Ca
-        Ca1.7335Al3.45Fe.017Si14.533O36 +13.8680 H+  =  + 0.0170 Fe+++ + 1.7335 Ca++ + 3.4500 Al+++ + 6.9340 H2O + 14.5330 SiO2
-        log_k           28.6255
-	-delta_H	-329.278	kJ/mol	# Calculated enthalpy of reaction	Clinoptilolite-dehy-Ca
-#	Enthalpy of formation:	-4112.83 kcal/mol
-        -analytic -1.2948e+002 6.5698e-002 8.0229e+004 -1.2812e+001 -8.8320e+006
-#       -Range:  0-300
-
-Clinoptilolite-dehy-Cs
-        Cs3.467Al3.45Fe.017Si14.533O36 +13.8680 H+  =  + 0.0170 Fe+++ + 3.4500 Al+++ + 3.4670 Cs+ + 6.9340 H2O + 14.5330 SiO2
-        log_k           22.5771
-	-delta_H	-164.837	kJ/mol	# Calculated enthalpy of reaction	Clinoptilolite-dehy-Cs
-#	Enthalpy of formation:	-4140.93 kcal/mol
-        -analytic -1.2852e+002 7.9047e-002 7.7262e+004 -1.0422e+001 -9.4504e+006
-#       -Range:  0-300
-
-Clinoptilolite-dehy-K
-        K3.467Al3.45Fe.017Si14.533O36 +13.8680 H+  =  + 0.0170 Fe+++ + 3.4500 Al+++ + 3.4670 K+ + 6.9340 H2O + 14.5330 SiO2
-        log_k           24.6865
-	-delta_H	-191.289	kJ/mol	# Calculated enthalpy of reaction	Clinoptilolite-dehy-K
-#	Enthalpy of formation:	-4129.76 kcal/mol
-        -analytic -1.2241e+002 7.4761e-002 7.6067e+004 -1.1315e+001 -9.1389e+006
-#       -Range:  0-300
-
-Clinoptilolite-dehy-NH4
-        (NH4)3.467Al3.45Fe.017Si14.533O36 +10.4010 H+  =  + 0.0170 Fe+++ + 3.4500 Al+++ + 3.4670 NH3 + 6.9340 H2O + 14.5330 SiO2
-        log_k           -6.8441
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Clinoptilolite-dehy-NH4
-#	Enthalpy of formation:	0 kcal/mol
-
-Clinoptilolite-dehy-Na
-        Na3.467Al3.45Fe.017Si14.533O36 +13.8680 H+  =  + 0.0170 Fe+++ + 3.4500 Al+++ + 3.4670 Na+ + 6.9340 H2O + 14.5330 SiO2
-        log_k           28.4987
-	-delta_H	-253.798	kJ/mol	# Calculated enthalpy of reaction	Clinoptilolite-dehy-Na
-#	Enthalpy of formation:	-4104.98 kcal/mol
-        -analytic -1.4386e+002 7.6846e-002 7.8723e+004 -5.9741e+000 -8.9159e+006
-#       -Range:  0-300
-
-Clinoptilolite-dehy-Sr
-        Sr1.7335Al3.45Fe.017Si14.533O36 +13.8680 H+  =  + 0.0170 Fe+++ + 1.7335 Sr++ + 3.4500 Al+++ + 6.9340 H2O + 14.5330 SiO2
-        log_k           28.4859
-	-delta_H	-321.553	kJ/mol	# Calculated enthalpy of reaction	Clinoptilolite-dehy-Sr
-#	Enthalpy of formation:	-4117.92 kcal/mol
-        -analytic -1.8410e+002 6.0457e-002 8.3626e+004 6.4304e+000 -9.0962e+006
-#       -Range:  0-300
-
-Clinoptilolite-hy-Ca
-#        Ca1.7335Al3.45Fe.017Si14.533036 +13.8680 H+  =  + 0.0170 Fe+++ + 1.7335 Ca++ + 3.4500 Al+++ + 14.5330 SiO2 + 18.5790 H2O
-        Ca1.7335Al3.45Fe.017Si14.533O36:11.645H2O +13.8680 H+  =  + 0.0170 Fe+++ + 1.7335 Ca++ + 3.4500 Al+++ + 14.5330 SiO2 + 18.5790 H2O 
-        log_k           -7.0108
-	-delta_H	-65.4496	kJ/mol	# Calculated enthalpy of reaction	Clinoptilolite-hy-Ca
-#	Enthalpy of formation:	-4971.44 kcal/mol
-        -analytic 8.6833e+001 7.1520e-002 4.6854e+004 -7.8023e+001 -7.0900e+006
-#       -Range:  0-300
-
-Clinoptilolite-hy-Cs
-#        Cs3.467Al3.45Fe.017Si14.533036 +13.8680 H+  =  + 0.0170 Fe+++ + 3.4500 Al+++ + 3.4670 Cs+ + 13.1640 H2O + 14.5330 SiO2
-        Cs3.467Al3.45Fe.017Si14.533O36:6.23H2O +13.8680 H+  =  + 0.0170 Fe+++ + 3.4500 Al+++ + 3.4670 Cs+ + 13.1640 H2O + 14.5330 SiO2 
-        log_k           -13.0621
-	-delta_H	44.6397	kJ/mol	# Calculated enthalpy of reaction	Clinoptilolite-hy-Cs
-#	Enthalpy of formation:	-4616.61 kcal/mol
-        -analytic -2.3362e+001 7.4922e-002 5.4544e+004 -4.1092e+001 -8.3387e+006
-#       -Range:  0-300
-
-Clinoptilolite-hy-K
-#        K3.467Al3.45Fe.017Si14.533036 +13.8680 H+  =  + 0.0170 Fe+++ + 3.4500 Al+++ + 3.4670 K+ + 14.4330 H2O + 14.5330 SiO2
-        K3.467Al3.45Fe.017Si14.533O36:7.499H2O +13.8680 H+  =  + 0.0170 Fe+++ + 3.4500 Al+++ + 3.4670 K+ + 14.4330 H2O + 14.5330 SiO2 
-        log_k           -10.9523
-	-delta_H	29.5879	kJ/mol	# Calculated enthalpy of reaction	Clinoptilolite-hy-K
-#	Enthalpy of formation:	-4694.86 kcal/mol
-        -analytic 1.6223e+001 7.3919e-002 5.0447e+004 -5.2790e+001 -7.8484e+006
-#       -Range:  0-300
-
-Clinoptilolite-hy-Na
-#        Na3.467Al3.45Fe.017Si14.533036 +13.8680 H+  =  + 0.0170 Fe+++ + 3.4500 Al+++ + 3.4670 Na+ + 14.5330 SiO2 + 17.8110 H2O
-        Na3.467Al3.45Fe.017Si14.533O36:10.877H2O +13.8680 H+  =  + 0.0170 Fe+++ + 3.4500 Al+++ + 3.4670 Na+ + 14.5330 SiO2 + 17.8110 H2O 
-        log_k           -7.1384
-	-delta_H	1.88166	kJ/mol	# Calculated enthalpy of reaction	Clinoptilolite-hy-Na
-#	Enthalpy of formation:	-4909.18 kcal/mol
-        -analytic -8.4189e+000 7.2018e-002 5.0501e+004 -4.2851e+001 -7.4714e+006
-#       -Range:  0-300
-
-Clinoptilolite-hy-Sr
-#        Sr1.7335Al3.45Fe.017Si14.533036 +13.8680 H+  =  + 0.0170 Fe+++ + 1.7335 Sr++ + 3.4500 Al+++ + 14.5330 SiO2 + 20.8270 H2O
-        Sr1.7335Al3.45Fe.017Si14.533O36:13.893H2O +13.8680 H+  =  + 0.0170 Fe+++ + 1.7335 Sr++ + 3.4500 Al+++ + 14.5330 SiO2 + 20.8270 H2O 
-        log_k           -7.1498
-	-delta_H	-31.6858	kJ/mol	# Calculated enthalpy of reaction	Clinoptilolite-hy-Sr
-#	Enthalpy of formation:	-5136.33 kcal/mol
-        -analytic 1.0742e-001 5.9065e-002 4.9985e+004 -4.4648e+001 -7.3382e+006
-#       -Range:  0-300
-
-Clinozoisite
-        Ca2Al3Si3O12(OH) +13.0000 H+  =  + 2.0000 Ca++ + 3.0000 Al+++ + 3.0000 SiO2 + 7.0000 H2O
-        log_k           43.2569
-	-delta_H	-457.755	kJ/mol	# Calculated enthalpy of reaction	Clinozoisite
-#	Enthalpy of formation:	-1643.78 kcal/mol
-        -analytic -2.8690e+001 -3.7056e-002 2.2770e+004 3.7880e+000 -2.5834e+005
-#       -Range:  0-300
-
-Co
-       Co +2.0000 H+ +0.5000 O2  =  + 1.0000 Co++ + 1.0000 H2O
-        log_k           52.5307
-	-delta_H	-337.929	kJ/mol	# Calculated enthalpy of reaction	Co
-#	Enthalpy of formation:	0 kJ/mol
-        -analytic -6.2703e+001 -2.0172e-002 1.8888e+004 2.3391e+001 2.9474e+002
-#       -Range:  0-300
-
-Co(NO3)2
-       Co(NO3)2  =  + 1.0000 Co++ + 2.0000 NO3-
-        log_k           8.0000
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Co(NO3)2
-#	Enthalpy of formation:	0 kcal/mol
-
-Co(OH)2
-       Co(OH)2 +2.0000 H+  =  + 1.0000 Co++ + 2.0000 H2O
-        log_k           12.3000
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Co(OH)2
-#	Enthalpy of formation:	0 kcal/mol
-
-Co2SiO4
-       Co2SiO4 +4.0000 H+  =  + 1.0000 SiO2 + 2.0000 Co++ + 2.0000 H2O
-        log_k           6.6808
-	-delta_H	-88.6924	kJ/mol	# Calculated enthalpy of reaction	Co2SiO4
-#	Enthalpy of formation:	-353.011 kcal/mol
-        -analytic -3.9978e+000 -3.7985e-003 5.1554e+003 -1.5033e+000 -1.6100e+005
-#       -Range:  0-300
-
-Co3(AsO4)2
-       Co3(AsO4)2 +4.0000 H+  =  + 2.0000 H2AsO4- + 3.0000 Co++
-        log_k           8.5318
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Co3(AsO4)2
-#	Enthalpy of formation:	0 kcal/mol
-
-Co3(PO4)2
-       Co3(PO4)2 +2.0000 H+  =  + 2.0000 HPO4-- + 3.0000 Co++
-        log_k           -10.0123
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Co3(PO4)2
-#	Enthalpy of formation:	0 kcal/mol
-
-CoCl2
-       CoCl2  =  + 1.0000 Co++ + 2.0000 Cl-
-        log_k           8.2641
-	-delta_H	-79.5949	kJ/mol	# Calculated enthalpy of reaction	CoCl2
-#	Enthalpy of formation:	-312.722 kJ/mol
-        -analytic -2.2386e+002 -8.0936e-002 8.8631e+003 9.1528e+001 1.3837e+002
-#       -Range:  0-300
-
-CoCl2:2H2O
-       CoCl2:2H2O  =  + 1.0000 Co++ + 2.0000 Cl- + 2.0000 H2O
-        log_k           4.6661
-	-delta_H	-40.7876	kJ/mol	# Calculated enthalpy of reaction	CoCl2:2H2O
-#	Enthalpy of formation:	-923.206 kJ/mol
-        -analytic -5.6411e+001 -2.3390e-002 3.0519e+003 2.3361e+001 5.1845e+001
-#       -Range:  0-200
-
-CoCl2:6H2O
-       CoCl2:6H2O  =  + 1.0000 Co++ + 2.0000 Cl- + 6.0000 H2O
-        log_k           2.6033
-	-delta_H	8.32709	kJ/mol	# Calculated enthalpy of reaction	CoCl2:6H2O
-#	Enthalpy of formation:	-2115.67 kJ/mol
-        -analytic -1.5066e+002 -2.2132e-002 5.0591e+003 5.7743e+001 8.5962e+001
-#       -Range:  0-200
-
-CoF2
-       CoF2  =  + 1.0000 Co++ + 2.0000 F-
-        log_k           -5.1343
-	-delta_H	-36.6708	kJ/mol	# Calculated enthalpy of reaction	CoF2
-#	Enthalpy of formation:	-692.182 kJ/mol
-        -analytic -2.5667e+002 -8.4071e-002 7.6256e+003 1.0143e+002 1.1907e+002
-#       -Range:  0-300
-
-CoF3
-       CoF3  =  + 1.0000 Co+++ + 3.0000 F-
-        log_k           -4.9558
-	-delta_H	-103.136	kJ/mol	# Calculated enthalpy of reaction	CoF3
-#	Enthalpy of formation:	-193.8 kcal/mol
-        -analytic -3.7854e+002 -1.2911e-001 1.3215e+004 1.4859e+002 2.0632e+002
-#       -Range:  0-300
-
-CoFe2O4
-       CoFe2O4 +8.0000 H+  =  + 1.0000 Co++ + 2.0000 Fe+++ + 4.0000 H2O
-        log_k           0.8729
-	-delta_H	-160.674	kJ/mol	# Calculated enthalpy of reaction	CoFe2O4
-#	Enthalpy of formation:	-272.466 kcal/mol
-        -analytic -3.0149e+002 -7.9159e-002 1.5683e+004 1.1046e+002 2.4480e+002
-#       -Range:  0-300
-
-CoHPO4
-       CoHPO4  =  + 1.0000 Co++ + 1.0000 HPO4--
-        log_k           -6.7223
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	CoHPO4
-#	Enthalpy of formation:	0 kcal/mol
-
-CoO
-       CoO +2.0000 H+  =  + 1.0000 Co++ + 1.0000 H2O
-        log_k           13.5553
-	-delta_H	-106.05	kJ/mol	# Calculated enthalpy of reaction	CoO
-#	Enthalpy of formation:	-237.946 kJ/mol
-        -analytic -8.4424e+001 -1.9457e-002 7.8616e+003 3.1281e+001 1.2270e+002
-#       -Range:  0-300
-
-CoS
-       CoS +1.0000 H+  =  + 1.0000 Co++ + 1.0000 HS-
-        log_k           -7.3740
-	-delta_H	10.1755	kJ/mol	# Calculated enthalpy of reaction	CoS
-#	Enthalpy of formation:	-20.182 kcal/mol
-        -analytic -1.5128e+002 -4.8484e-002 2.9553e+003 5.9983e+001 4.6158e+001
-#       -Range:  0-300
-
-CoSO4
-       CoSO4  =  + 1.0000 Co++ + 1.0000 SO4--
-        log_k           2.8996
-	-delta_H	-79.7952	kJ/mol	# Calculated enthalpy of reaction	CoSO4
-#	Enthalpy of formation:	-887.964 kJ/mol
-        -analytic -1.9907e+002 -7.7890e-002 7.7193e+003 8.0525e+001 1.2051e+002
-#       -Range:  0-300
-
-CoSO4.3Co(OH)2
-       CoSO4(Co(OH)2)3 +6.0000 H+  =  + 1.0000 SO4-- + 4.0000 Co++ + 6.0000 H2O
-        log_k           33.2193
-	-delta_H	-379.41	kJ/mol	# Calculated enthalpy of reaction	CoSO4.3Co(OH)2
-#	Enthalpy of formation:	-2477.85 kJ/mol
-        -analytic -2.2830e+002 -4.0197e-002 2.5937e+004 7.5367e+001 4.4053e+002
-#       -Range:  0-200
-
-CoSO4:6H2O
-       CoSO4:6H2O  =  + 1.0000 Co++ + 1.0000 SO4-- + 6.0000 H2O
-        log_k           -2.3512
-	-delta_H	1.08483	kJ/mol	# Calculated enthalpy of reaction	CoSO4:6H2O
-#	Enthalpy of formation:	-2683.87 kJ/mol
-        -analytic -2.5469e+002 -7.3092e-002 6.6767e+003 1.0172e+002 1.0426e+002
-#       -Range:  0-300
-
-CoSO4:H2O
-       CoSO4:H2O  =  + 1.0000 Co++ + 1.0000 H2O + 1.0000 SO4--
-        log_k           -1.2111
-	-delta_H	-52.6556	kJ/mol	# Calculated enthalpy of reaction	CoSO4:H2O
-#	Enthalpy of formation:	-287.032 kcal/mol
-        -analytic -1.0570e+001 -1.6196e-002 1.7180e+003 3.4000e+000 2.9178e+001
-#       -Range:  0-200
-
-CoSeO3
-       CoSeO3  =  + 1.0000 Co++ + 1.0000 SeO3--
-        log_k           -7.0800
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	CoSeO3
-#	Enthalpy of formation:	0 kcal/mol
-
-CoWO4
-       CoWO4  =  + 1.0000 Co++ + 1.0000 WO4--
-        log_k           -12.2779
-	-delta_H	13.6231	kJ/mol	# Calculated enthalpy of reaction	CoWO4
-#	Enthalpy of formation:	-274.256 kcal/mol
-        -analytic -3.7731e+001 -2.4719e-002 -1.0347e+003 1.4663e+001 -1.7558e+001
-#       -Range:  0-200
-
-Coesite
-        SiO2  =  + 1.0000 SiO2
-        log_k           -3.1893
-	-delta_H	28.6144	kJ/mol	# Calculated enthalpy of reaction	Coesite
-#	Enthalpy of formation:	-216.614 kcal/mol
-        -analytic -9.7312e+000 9.1773e-003 4.2143e+003 -7.8065e-001 -7.4905e+005
-#       -Range:  0-300
-
-Coffinite
-        USiO4 +4.0000 H+  =  + 1.0000 SiO2 + 1.0000 U++++ + 2.0000 H2O
-        log_k           -8.0530
-	-delta_H	-49.2493	kJ/mol	# Calculated enthalpy of reaction	Coffinite
-#	Enthalpy of formation:	-1991.33 kJ/mol
-        -analytic 2.3126e+002 6.2389e-002 -4.6189e+003 -9.7976e+001 -7.8517e+001
-#       -Range:  0-200
-
-Colemanite
-        Ca2B6O11:5H2O +4.0000 H+ +2.0000 H2O  =  + 2.0000 Ca++ + 6.0000 B(OH)3
-        log_k           21.5148
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Colemanite
-#	Enthalpy of formation:	0 kcal/mol
-
-Cordierite_anhyd
-        Mg2Al4Si5O18 +16.0000 H+  =  + 2.0000 Mg++ + 4.0000 Al+++ + 5.0000 SiO2 + 8.0000 H2O
-        log_k           52.3035
-	-delta_H	-626.219	kJ/mol	# Calculated enthalpy of reaction	Cordierite_anhyd
-#	Enthalpy of formation:	-2183.2 kcal/mol
-        -analytic 2.6562e+000 -2.3801e-002 3.5192e+004 -1.9911e+001 -1.0894e+006
-#       -Range:  0-300
-
-Cordierite_hydr
-        Mg2Al4Si5O18:H2O +16.0000 H+  =  + 2.0000 Mg++ + 4.0000 Al+++ + 5.0000 SiO2 + 9.0000 H2O
-        log_k           49.8235
-	-delta_H	-608.814	kJ/mol	# Calculated enthalpy of reaction	Cordierite_hydr
-#	Enthalpy of formation:	-2255.68 kcal/mol
-        -analytic -1.2985e+002 -4.1335e-002 4.1566e+004 2.7892e+001 -1.4819e+006
-#       -Range:  0-300
-
-Corkite
-        PbFe3(PO4)(SO4)(OH)6 +7.0000 H+  =  + 1.0000 HPO4-- + 1.0000 Pb++ + 1.0000 SO4-- + 3.0000 Fe+++ + 6.0000 H2O
-        log_k           -9.7951
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Corkite
-#	Enthalpy of formation:	0 kcal/mol
-
-Corundum
-        Al2O3 +6.0000 H+  =  + 2.0000 Al+++ + 3.0000 H2O
-        log_k           18.3121
-	-delta_H	-258.626	kJ/mol	# Calculated enthalpy of reaction	Corundum
-#	Enthalpy of formation:	-400.5 kcal/mol
-        -analytic -1.4278e+002 -7.8519e-002 1.3776e+004 5.5881e+001 2.1501e+002
-#       -Range:  0-300
-
-Cotunnite
-        PbCl2  =  + 1.0000 Pb++ + 2.0000 Cl-
-        log_k           -4.8406
-	-delta_H	26.1441	kJ/mol	# Calculated enthalpy of reaction	Cotunnite
-#	Enthalpy of formation:	-359.383 kJ/mol
-        -analytic 1.9624e+001 -1.9161e-002 -3.4686e+003 -2.8806e+000 -5.8909e+001
-#       -Range:  0-200
-
-Covellite
-        CuS +1.0000 H+  =  + 1.0000 Cu++ + 1.0000 HS-
-        log_k           -22.8310
-	-delta_H	101.88	kJ/mol	# Calculated enthalpy of reaction	Covellite
-#	Enthalpy of formation:	-12.5 kcal/mol
-        -analytic -1.6068e+002 -4.9040e-002 -1.4234e+003 6.3536e+001 -2.2164e+001
-#       -Range:  0-300
-
-Cr
-       Cr +3.0000 H+ +0.7500 O2  =  + 1.0000 Cr+++ + 1.5000 H2O
-        log_k           98.6784
-	-delta_H	-658.145	kJ/mol	# Calculated enthalpy of reaction	Cr
-#	Enthalpy of formation:	0 kJ/mol
-        -analytic -2.2488e+001 -5.5886e-003 3.4288e+004 3.1585e+000 5.3503e+002
-#       -Range:  0-300
-
-CrCl3
-       CrCl3  =  + 1.0000 Cr+++ + 3.0000 Cl-
-        log_k           17.9728
-	-delta_H	-183.227	kJ/mol	# Calculated enthalpy of reaction	CrCl3
-#	Enthalpy of formation:	-556.5 kJ/mol
-        -analytic -2.6348e+002 -9.5339e-002 1.4785e+004 1.0517e+002 2.3079e+002
-#       -Range:  0-300
-
-CrF3
-       CrF3  =  + 1.0000 Cr+++ + 3.0000 F-
-        log_k           -8.5713
-	-delta_H	-85.5293	kJ/mol	# Calculated enthalpy of reaction	CrF3
-#	Enthalpy of formation:	-277.008 kcal/mol
-        -analytic -3.2175e+002 -1.0279e-001 1.1394e+004 1.2348e+002 1.7789e+002
-#       -Range:  0-300
-
-CrF4
-       CrF4 +2.0000 H2O  =  + 0.5000 Cr++ + 0.5000 CrO4-- + 4.0000 F- + 4.0000 H+
-        log_k           -12.3132
-	-delta_H	-35.2125	kJ/mol	# Calculated enthalpy of reaction	CrF4
-#	Enthalpy of formation:	-298 kcal/mol
-        -analytic 4.3136e+001 -4.3783e-002 -3.6809e+003 -1.2153e+001 -6.2521e+001
-#       -Range:  0-200
-
-CrI3
-       CrI3  =  + 1.0000 Cr+++ + 3.0000 I-
-        log_k           25.6112
-	-delta_H	-204.179	kJ/mol	# Calculated enthalpy of reaction	CrI3
-#	Enthalpy of formation:	-49 kcal/mol
-        -analytic 4.9232e+000 -2.5164e-002 8.4026e+003 0.0000e+000 0.0000e+000
-#       -Range:  0-200
-
-CrO2
-       CrO2  =  + 0.5000 Cr++ + 0.5000 CrO4--
-        log_k           -19.1332
-	-delta_H	85.9812	kJ/mol	# Calculated enthalpy of reaction	CrO2
-#	Enthalpy of formation:	-143 kcal/mol
-        -analytic 2.7763e+000 -7.7698e-003 -5.2893e+003 -7.4970e-001 -8.9821e+001
-#       -Range:  0-200
-
-CrO3
-       CrO3 +1.0000 H2O  =  + 1.0000 CrO4-- + 2.0000 H+
-        log_k           -3.5221
-	-delta_H	-5.78647	kJ/mol	# Calculated enthalpy of reaction	CrO3
-#	Enthalpy of formation:	-140.9 kcal/mol
-        -analytic -1.3262e+002 -6.1411e-002 2.2083e+003 5.6564e+001 3.4497e+001
-#       -Range:  0-300
-
-CrS
-       CrS +1.0000 H+  =  + 1.0000 Cr++ + 1.0000 HS-
-        log_k           -0.6304
-	-delta_H	-26.15	kJ/mol	# Calculated enthalpy of reaction	CrS
-#	Enthalpy of formation:	-31.9 kcal/mol
-        -analytic -1.1134e+002 -3.5954e-002 3.8744e+003 4.3815e+001 6.0490e+001
-#       -Range:  0-300
-
-Cristobalite(alpha)
-        SiO2  =  + 1.0000 SiO2
-        log_k           -3.4488
-	-delta_H	29.2043	kJ/mol	# Calculated enthalpy of reaction	Cristobalite(alpha)
-#	Enthalpy of formation:	-216.755 kcal/mol
-        -analytic -1.1936e+001 9.0520e-003 4.3701e+003 -1.1464e-001 -7.6568e+005
-#       -Range:  0-300
-
-Cristobalite(beta)
-        SiO2  =  + 1.0000 SiO2
-        log_k           -3.0053
-	-delta_H	24.6856	kJ/mol	# Calculated enthalpy of reaction	Cristobalite(beta)
-#	Enthalpy of formation:	-215.675 kcal/mol
-        -analytic -4.7414e+000 9.7567e-003 3.8831e+003 -2.5830e+000 -6.9636e+005
-#       -Range:  0-300
-
-Crocoite
-        PbCrO4  =  + 1.0000 CrO4-- + 1.0000 Pb++
-        log_k           -12.7177
-	-delta_H	48.6181	kJ/mol	# Calculated enthalpy of reaction	Crocoite
-#	Enthalpy of formation:	-222 kcal/mol
-        -analytic 3.0842e+001 -1.4430e-002 -5.0292e+003 -9.0525e+000 -8.5414e+001
-#       -Range:  0-200
-
-Cronstedtite-7A
-        Fe2Fe2SiO5(OH)4 +10.0000 H+  =  + 1.0000 SiO2 + 2.0000 Fe++ + 2.0000 Fe+++ + 7.0000 H2O
-        log_k           16.2603
-	-delta_H	-244.266	kJ/mol	# Calculated enthalpy of reaction	Cronstedtite-7A
-#	Enthalpy of formation:	-697.413 kcal/mol
-        -analytic -2.3783e+002 -7.1026e-002 1.7752e+004 8.7147e+001 2.7707e+002
-#       -Range:  0-300
-
-Cs
-       Cs +1.0000 H+ +0.2500 O2  =  + 0.5000 H2O + 1.0000 Cs+
-        log_k           72.5987
-	-delta_H	-397.913	kJ/mol	# Calculated enthalpy of reaction	Cs
-#	Enthalpy of formation:	0 kJ/mol
-        -analytic -1.2875e+001 -7.3845e-003 2.1019e+004 6.9347e+000 3.2799e+002
-#       -Range:  0-300
-
-Cs2NaAmCl6
-       Cs2NaAmCl6  =  + 1.0000 Am+++ + 1.0000 Na+ + 2.0000 Cs+ + 6.0000 Cl-
-        log_k           11.7089
-	-delta_H	-59.7323	kJ/mol	# Calculated enthalpy of reaction	Cs2NaAmCl6
-#	Enthalpy of formation:	-2315.8 kJ/mol
-        -analytic 5.1683e+001 -5.0340e-002 -2.3205e+003 -6.9536e+000 -3.9422e+001
-#       -Range:  0-200
-
-Cs2U2O7
-       Cs2U2O7 +6.0000 H+  =  + 2.0000 Cs+ + 2.0000 UO2++ + 3.0000 H2O
-        log_k           31.0263
-	-delta_H	-191.57	kJ/mol	# Calculated enthalpy of reaction	Cs2U2O7
-#	Enthalpy of formation:	-3220 kJ/mol
-        -analytic -5.1436e+001 -7.4096e-003 1.2524e+004 1.7827e+001 -1.2899e+005
-#       -Range:  0-300
-
-Cs2U4O12
-       Cs2U4O12 +8.0000 H+  =  + 2.0000 Cs+ + 2.0000 UO2+ + 2.0000 UO2++ + 4.0000 H2O
-        log_k           18.9460
-	-delta_H	-175.862	kJ/mol	# Calculated enthalpy of reaction	Cs2U4O12
-#	Enthalpy of formation:	-5571.8 kJ/mol
-        -analytic -3.3411e+001 3.6196e-003 1.0508e+004 6.5823e+000 -2.3403e+004
-#       -Range:  0-300
-
-Cs2UO4
-       Cs2UO4 +4.0000 H+  =  + 1.0000 UO2++ + 2.0000 Cs+ + 2.0000 H2O
-        log_k           35.8930
-	-delta_H	-178.731	kJ/mol	# Calculated enthalpy of reaction	Cs2UO4
-#	Enthalpy of formation:	-1928 kJ/mol
-        -analytic -3.0950e+001 -3.5650e-003 1.0690e+004 1.2949e+001 1.6682e+002
-#       -Range:  0-300
-
-Cu
-       Cu +2.0000 H+ +0.5000 O2  =  + 1.0000 Cu++ + 1.0000 H2O
-        log_k           31.5118
-	-delta_H	-214.083	kJ/mol	# Calculated enthalpy of reaction	Cu
-#	Enthalpy of formation:	0 kcal/mol
-        -analytic -7.0719e+001 -2.0300e-002 1.2802e+004 2.6401e+001 1.9979e+002
-#       -Range:  0-300
-
-Cu3(PO4)2
-       Cu3(PO4)2 +2.0000 H+  =  + 2.0000 HPO4-- + 3.0000 Cu++
-        log_k           -12.2247
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Cu3(PO4)2
-#	Enthalpy of formation:	0 kcal/mol
-
-Cu3(PO4)2:3H2O
-       Cu3(PO4)2:3H2O +2.0000 H+  =  + 2.0000 HPO4-- + 3.0000 Cu++ + 3.0000 H2O
-        log_k           -10.4763
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Cu3(PO4)2:3H2O
-#	Enthalpy of formation:	0 kcal/mol
-
-CuCl2
-       CuCl2  =  + 1.0000 Cu++ + 2.0000 Cl-
-        log_k           3.7308
-	-delta_H	-48.5965	kJ/mol	# Calculated enthalpy of reaction	CuCl2
-#	Enthalpy of formation:	-219.874 kJ/mol
-        -analytic -1.7803e+001 -2.4432e-002 1.5729e+003 9.5104e+000 2.6716e+001
-#       -Range:  0-200
-
-CuCr2O4
-       CuCr2O4 +8.0000 H+  =  + 1.0000 Cu++ + 2.0000 Cr+++ + 4.0000 H2O
-        log_k           16.2174
-	-delta_H	-268.768	kJ/mol	# Calculated enthalpy of reaction	CuCr2O4
-#	Enthalpy of formation:	-307.331 kcal/mol
-        -analytic -1.8199e+002 -1.0254e-002 2.0123e+004 5.4062e+001 3.4178e+002
-#       -Range:  0-200
-
-CuF
-       CuF  =  + 1.0000 Cu+ + 1.0000 F-
-        log_k           7.0800
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	CuF
-#	Enthalpy of formation:	0 kcal/mol
-
-CuF2
-       CuF2  =  + 1.0000 Cu++ + 2.0000 F-
-        log_k           -0.6200
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	CuF2
-#	Enthalpy of formation:	0 kcal/mol
-
-CuF2:2H2O
-       CuF2:2H2O  =  + 1.0000 Cu++ + 2.0000 F- + 2.0000 H2O
-        log_k           -4.5500
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	CuF2:2H2O
-#	Enthalpy of formation:	0 kcal/mol
-
-CuSeO3
-       CuSeO3  =  + 1.0000 Cu++ + 1.0000 SeO3--
-        log_k           -7.6767
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	CuSeO3
-#	Enthalpy of formation:	0 kcal/mol
-
-Cuprite
-        Cu2O +2.0000 H+  =  + 1.0000 H2O + 2.0000 Cu+
-        log_k           -1.9031
-	-delta_H	28.355	kJ/mol	# Calculated enthalpy of reaction	Cuprite
-#	Enthalpy of formation:	-40.83 kcal/mol
-        -analytic -8.6240e+001 -1.1445e-002 1.7851e+003 3.3041e+001 2.7880e+001
-#       -Range:  0-300
-
-Daphnite-14A
-        Fe5AlAlSi3O10(OH)8 +16.0000 H+  =  + 2.0000 Al+++ + 3.0000 SiO2 + 5.0000 Fe++ + 12.0000 H2O
-        log_k           52.2821
-	-delta_H	-517.561	kJ/mol	# Calculated enthalpy of reaction	Daphnite-14A
-#	Enthalpy of formation:	-1693.04 kcal/mol
-        -analytic -1.5261e+002 -6.1392e-002 2.8283e+004 5.1788e+001 4.4137e+002
-#       -Range:  0-300
-
-Daphnite-7A
-        Fe5AlAlSi3O10(OH)8 +16.0000 H+  =  + 2.0000 Al+++ + 3.0000 SiO2 + 5.0000 Fe++ + 12.0000 H2O
-        log_k           55.6554
-	-delta_H	-532.326	kJ/mol	# Calculated enthalpy of reaction	Daphnite-7A
-#	Enthalpy of formation:	-1689.51 kcal/mol
-        -analytic -1.6430e+002 -6.3160e-002 2.9499e+004 5.6442e+001 4.6035e+002
-#       -Range:  0-300
-
-Dawsonite
-        NaAlCO3(OH)2 +3.0000 H+  =  + 1.0000 Al+++ + 1.0000 HCO3- + 1.0000 Na+ + 2.0000 H2O
-        log_k           4.3464
-	-delta_H	-76.3549	kJ/mol	# Calculated enthalpy of reaction	Dawsonite
-#	Enthalpy of formation:	-1963.96 kJ/mol
-        -analytic -1.1393e+002 -2.3487e-002 7.1758e+003 4.0900e+001 1.2189e+002
-#       -Range:  0-200
-
-Delafossite
-        CuFeO2 +4.0000 H+  =  + 1.0000 Cu+ + 1.0000 Fe+++ + 2.0000 H2O
-        log_k           -6.4172
-	-delta_H	-18.6104	kJ/mol	# Calculated enthalpy of reaction	Delafossite
-#	Enthalpy of formation:	-126.904 kcal/mol
-        -analytic -1.5275e+002 -3.5478e-002 5.1404e+003 5.6437e+001 8.0255e+001
-#       -Range:  0-300
-
-Diaspore
-        AlHO2 +3.0000 H+  =  + 1.0000 Al+++ + 2.0000 H2O
-        log_k           7.1603
-	-delta_H	-110.42	kJ/mol	# Calculated enthalpy of reaction	Diaspore
-#	Enthalpy of formation:	-238.924 kcal/mol
-        -analytic -1.2618e+002 -3.1671e-002 8.8737e+003 4.5669e+001 1.3850e+002
-#       -Range:  0-300
-
-Dicalcium_silicate
-        Ca2SiO4 +4.0000 H+  =  + 1.0000 SiO2 + 2.0000 Ca++ + 2.0000 H2O
-        log_k           37.1725
-	-delta_H	-217.642	kJ/mol	# Calculated enthalpy of reaction	Dicalcium_silicate
-#	Enthalpy of formation:	-2317.9 kJ/mol
-        -analytic -5.9723e+001 -1.3682e-002 1.5461e+004 2.1547e+001 -3.7732e+005
-#       -Range:  0-300
-
-Diopside
-        CaMgSi2O6 +4.0000 H+  =  + 1.0000 Ca++ + 1.0000 Mg++ + 2.0000 H2O + 2.0000 SiO2
-        log_k           20.9643
-	-delta_H	-133.775	kJ/mol	# Calculated enthalpy of reaction	Diopside
-#	Enthalpy of formation:	-765.378 kcal/mol
-        -analytic 7.1240e+001 1.5514e-002 8.1437e+003 -3.0672e+001 -5.6880e+005
-#       -Range:  0-300
-
-Dioptase
-        CuSiO2(OH)2 +2.0000 H+  =  + 1.0000 Cu++ + 1.0000 SiO2 + 2.0000 H2O
-        log_k           6.0773
-	-delta_H	-25.2205	kJ/mol	# Calculated enthalpy of reaction	Dioptase
-#	Enthalpy of formation:	-1358.47 kJ/mol
-        -analytic 2.3913e+002 6.2669e-002 -5.4030e+003 -9.4420e+001 -9.1834e+001
-#       -Range:  0-200
-
-Dolomite
-        CaMg(CO3)2 +2.0000 H+  =  + 1.0000 Ca++ + 1.0000 Mg++ + 2.0000 HCO3-
-        log_k           2.5135
-	-delta_H	-59.9651	kJ/mol	# Calculated enthalpy of reaction	Dolomite
-#	Enthalpy of formation:	-556.631 kcal/mol
-        -analytic -3.1782e+002 -9.8179e-002 1.0845e+004 1.2657e+002 1.6932e+002
-#       -Range:  0-300
-
-Dolomite-dis
-        CaMg(CO3)2 +2.0000 H+  =  + 1.0000 Ca++ + 1.0000 Mg++ + 2.0000 HCO3-
-        log_k           4.0579
-	-delta_H	-72.2117	kJ/mol	# Calculated enthalpy of reaction	Dolomite-dis
-#	Enthalpy of formation:	-553.704 kcal/mol
-        -analytic -3.1706e+002 -9.7886e-002 1.1442e+004 1.2604e+002 1.7864e+002
-#       -Range:  0-300
-
-Dolomite-ord
-        CaMg(CO3)2 +2.0000 H+  =  + 1.0000 Ca++ + 1.0000 Mg++ + 2.0000 HCO3-
-        log_k           2.5135
-	-delta_H	-59.9651	kJ/mol	# Calculated enthalpy of reaction	Dolomite-ord
-#	Enthalpy of formation:	-556.631 kcal/mol
-        -analytic -3.1654e+002 -9.7902e-002 1.0805e+004 1.2607e+002 1.6870e+002
-#       -Range:  0-300
-
-Downeyite
-        SeO2 +1.0000 H2O  =  + 1.0000 SeO3-- + 2.0000 H+
-        log_k           -6.7503
-	-delta_H	1.74473	kJ/mol	# Calculated enthalpy of reaction	Downeyite
-#	Enthalpy of formation:	-53.8 kcal/mol
-        -analytic -1.2868e+002 -6.1183e-002 1.5802e+003 5.4490e+001 2.4696e+001
-#       -Range:  0-300
-
-Dy
-       Dy +3.0000 H+ +0.7500 O2  =  + 1.0000 Dy+++ + 1.5000 H2O
-        log_k           180.8306
-	-delta_H	-1116.29	kJ/mol	# Calculated enthalpy of reaction	Dy
-#	Enthalpy of formation:	0 kJ/mol
-        -analytic -6.8317e+001 -2.8321e-002 5.8927e+004 2.4211e+001 9.1953e+002
-#       -Range:  0-300
-
-Dy(OH)3
-       Dy(OH)3 +3.0000 H+  =  + 1.0000 Dy+++ + 3.0000 H2O
-        log_k           15.8852
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Dy(OH)3
-#	Enthalpy of formation:	0 kcal/mol
-
-Dy(OH)3(am)
-       Dy(OH)3 +3.0000 H+  =  + 1.0000 Dy+++ + 3.0000 H2O
-        log_k           17.4852
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Dy(OH)3(am)
-#	Enthalpy of formation:	0 kcal/mol
-
-Dy2(CO3)3
-       Dy2(CO3)3 +3.0000 H+  =  + 2.0000 Dy+++ + 3.0000 HCO3-
-        log_k           -3.0136
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Dy2(CO3)3
-#	Enthalpy of formation:	0 kcal/mol
-
-Dy2O3
-       Dy2O3 +6.0000 H+  =  + 2.0000 Dy+++ + 3.0000 H2O
-        log_k           47.0000
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Dy2O3
-#	Enthalpy of formation:	0 kcal/mol
-
-DyF3:.5H2O
-       DyF3:.5H2O  =  + 0.5000 H2O + 1.0000 Dy+++ + 3.0000 F-
-        log_k           -16.5000
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	DyF3:.5H2O
-#	Enthalpy of formation:	0 kcal/mol
-
-DyPO4:10H2O
-       DyPO4:10H2O +1.0000 H+  =  + 1.0000 Dy+++ + 1.0000 HPO4-- + 10.0000 H2O
-        log_k           -11.9782
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	DyPO4:10H2O
-#	Enthalpy of formation:	0 kcal/mol
-
-Enstatite
-        MgSiO3 +2.0000 H+  =  + 1.0000 H2O + 1.0000 Mg++ + 1.0000 SiO2
-        log_k           11.3269
-	-delta_H	-82.7302	kJ/mol	# Calculated enthalpy of reaction	Enstatite
-#	Enthalpy of formation:	-369.686 kcal/mol
-        -analytic -4.9278e+001 -3.2832e-003 9.5205e+003 1.4437e+001 -5.4324e+005
-#       -Range:  0-300
-
-Epidote
-        Ca2FeAl2Si3O12OH +13.0000 H+  =  + 1.0000 Fe+++ + 2.0000 Al+++ + 2.0000 Ca++ + 3.0000 SiO2 + 7.0000 H2O
-        log_k           32.9296
-	-delta_H	-386.451	kJ/mol	# Calculated enthalpy of reaction	Epidote
-#	Enthalpy of formation:	-1543.99 kcal/mol
-        -analytic -2.6187e+001 -3.6436e-002 1.9351e+004 3.3671e+000 -3.0319e+005
-#       -Range:  0-300
-
-Epidote-ord
-        FeCa2Al2(OH)(SiO4)3 +13.0000 H+  =  + 1.0000 Fe+++ + 2.0000 Al+++ + 2.0000 Ca++ + 3.0000 SiO2 + 7.0000 H2O
-        log_k           32.9296
-	-delta_H	-386.351	kJ/mol	# Calculated enthalpy of reaction	Epidote-ord
-#	Enthalpy of formation:	-1544.02 kcal/mol
-        -analytic 1.9379e+001 -3.2870e-002 1.5692e+004 -1.1901e+001 2.4485e+002
-#       -Range:  0-300
-
-Epsomite
-        MgSO4:7H2O  =  + 1.0000 Mg++ + 1.0000 SO4-- + 7.0000 H2O
-        log_k           -1.9623
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Epsomite
-#	Enthalpy of formation:	0 kcal/mol
-
-Er
-       Er +3.0000 H+ +0.7500 O2  =  + 1.0000 Er+++ + 1.5000 H2O
-        log_k           181.7102
-	-delta_H	-1124.66	kJ/mol	# Calculated enthalpy of reaction	Er
-#	Enthalpy of formation:	0 kJ/mol
-        -analytic -1.4459e+002 -3.8221e-002 6.4073e+004 5.1047e+001 -3.1503e+005
-#       -Range:  0-300
-
-Er(OH)3
-       Er(OH)3 +3.0000 H+  =  + 1.0000 Er+++ + 3.0000 H2O
-        log_k           14.9852
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Er(OH)3
-#	Enthalpy of formation:	0 kcal/mol
-
-Er(OH)3(am)
-       Er(OH)3 +3.0000 H+  =  + 1.0000 Er+++ + 3.0000 H2O
-        log_k           18.9852
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Er(OH)3(am)
-#	Enthalpy of formation:	0 kcal/mol
-
-Er2(CO3)3
-       Er2(CO3)3 +3.0000 H+  =  + 2.0000 Er+++ + 3.0000 HCO3-
-        log_k           -2.6136
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Er2(CO3)3
-#	Enthalpy of formation:	0 kcal/mol
-
-Er2O3
-       Er2O3 +6.0000 H+  =  + 2.0000 Er+++ + 3.0000 H2O
-        log_k           42.1000
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Er2O3
-#	Enthalpy of formation:	0 kcal/mol
-
-ErF3:.5H2O
-       ErF3:.5H2O  =  + 0.5000 H2O + 1.0000 Er+++ + 3.0000 F-
-        log_k           -16.3000
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	ErF3:.5H2O
-#	Enthalpy of formation:	0 kcal/mol
-
-ErPO4:10H2O
-       ErPO4:10H2O +1.0000 H+  =  + 1.0000 Er+++ + 1.0000 HPO4-- + 10.0000 H2O
-        log_k           -11.8782
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	ErPO4:10H2O
-#	Enthalpy of formation:	0 kcal/mol
-
-Erythrite
-        Co3(AsO4)2:8H2O +4.0000 H+  =  + 2.0000 H2AsO4- + 3.0000 Co++ + 8.0000 H2O
-        log_k           6.3930
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Erythrite
-#	Enthalpy of formation:	0 kcal/mol
-
-Eskolaite
-        Cr2O3 +2.0000 H2O +1.5000 O2  =  + 2.0000 CrO4-- + 4.0000 H+
-        log_k           -9.1306
-	-delta_H	-32.6877	kJ/mol	# Calculated enthalpy of reaction	Eskolaite
-#	Enthalpy of formation:	-1139.74 kJ/mol
-        -analytic -2.0411e+002 -1.2809e-001 2.2197e+003 9.1186e+001 3.4697e+001
-#       -Range:  0-300
-
-Ettringite
-        Ca6Al2(SO4)3(OH)12:26H2O +12.0000 H+  =  + 2.0000 Al+++ + 3.0000 SO4-- + 6.0000 Ca++ + 38.0000 H2O
-        log_k           62.5362
-	-delta_H	-382.451	kJ/mol	# Calculated enthalpy of reaction	Ettringite
-#	Enthalpy of formation:	-4193 kcal/mol
-        -analytic -1.0576e+003 -1.1585e-001 5.9580e+004 3.8585e+002 1.0121e+003
-#       -Range:  0-200
-
-Eu
-       Eu +3.0000 H+ +0.7500 O2  =  + 1.0000 Eu+++ + 1.5000 H2O
-        log_k           165.1443
-	-delta_H	-1025.08	kJ/mol	# Calculated enthalpy of reaction	Eu
-#	Enthalpy of formation:	0 kJ/mol
-        -analytic -6.5749e+001 -2.8921e-002 5.4018e+004 2.3561e+001 8.4292e+002
-#       -Range:  0-300
-
-Eu(IO3)3:2H2O
-       Eu(IO3)3:2H2O  =  + 1.0000 Eu+++ + 2.0000 H2O + 3.0000 IO3-
-        log_k           -11.6999
-	-delta_H	20.8847	kJ/mol	# Calculated enthalpy of reaction	Eu(IO3)3:2H2O
-#	Enthalpy of formation:	-1861.99 kJ/mol
-        -analytic -3.4616e+001 -1.9914e-002 -1.1966e+003 1.3276e+001 -2.0308e+001
-#       -Range:  0-200
-
-Eu(NO3)3:6H2O
-       Eu(NO3)3:6H2O  =  + 1.0000 Eu+++ + 3.0000 NO3- + 6.0000 H2O
-        log_k           1.3082
-	-delta_H	15.2254	kJ/mol	# Calculated enthalpy of reaction	Eu(NO3)3:6H2O
-#	Enthalpy of formation:	-2956.11 kJ/mol
-        -analytic -1.3205e+002 -2.0427e-002 3.9623e+003 5.0976e+001 6.7332e+001
-#       -Range:  0-200
-
-Eu(OH)2.5Cl.5
-       Eu(OH)2.5Cl.5 +2.5000 H+  =  + 0.5000 Cl- + 1.0000 Eu+++ + 2.5000 H2O
-        log_k           12.5546
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Eu(OH)2.5Cl.5
-#	Enthalpy of formation:	0 kcal/mol
-
-Eu(OH)2Cl
-       Eu(OH)2Cl +2.0000 H+  =  + 1.0000 Cl- + 1.0000 Eu+++ + 2.0000 H2O
-        log_k           8.7974
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Eu(OH)2Cl
-#	Enthalpy of formation:	0 kcal/mol
-
-Eu(OH)3
-       Eu(OH)3 +3.0000 H+  =  + 1.0000 Eu+++ + 3.0000 H2O
-        log_k           15.3482
-	-delta_H	-126.897	kJ/mol	# Calculated enthalpy of reaction	Eu(OH)3
-#	Enthalpy of formation:	-1336.04 kJ/mol
-        -analytic -6.3077e+001 -6.1421e-003 8.7323e+003 2.0595e+001 1.4831e+002
-#       -Range:  0-200
-
-Eu2(CO3)3:3H2O
-       Eu2(CO3)3:3H2O +3.0000 H+  =  + 2.0000 Eu+++ + 3.0000 H2O + 3.0000 HCO3-
-        log_k           -5.8707
-	-delta_H	-137.512	kJ/mol	# Calculated enthalpy of reaction	Eu2(CO3)3:3H2O
-#	Enthalpy of formation:	-4000.65 kJ/mol
-        -analytic -1.4134e+002 -4.0240e-002 9.5883e+003 4.6591e+001 1.6287e+002
-#       -Range:  0-200
-
-Eu2(SO4)3:8H2O
-       Eu2(SO4)3:8H2O  =  + 2.0000 Eu+++ + 3.0000 SO4-- + 8.0000 H2O
-        log_k           -10.8524
-	-delta_H	-86.59	kJ/mol	# Calculated enthalpy of reaction	Eu2(SO4)3:8H2O
-#	Enthalpy of formation:	-6139.77 kJ/mol
-        -analytic -5.6582e+001 -3.8846e-002 3.3821e+003 1.8561e+001 5.7452e+001
-#       -Range:  0-200
-
-Eu2O3(cubic)
-       Eu2O3 +6.0000 H+  =  + 2.0000 Eu+++ + 3.0000 H2O
-        log_k           51.7818
-	-delta_H	-406.403	kJ/mol	# Calculated enthalpy of reaction	Eu2O3(cubic)
-#	Enthalpy of formation:	-1661.96 kJ/mol
-        -analytic -5.3469e+001 -1.2554e-002 2.1925e+004 1.4324e+001 3.7233e+002
-#       -Range:  0-200
-
-Eu2O3(monoclinic)
-       Eu2O3 +6.0000 H+  =  + 2.0000 Eu+++ + 3.0000 H2O
-        log_k           53.3936
-	-delta_H	-417.481	kJ/mol	# Calculated enthalpy of reaction	Eu2O3(monoclinic)
-#	Enthalpy of formation:	-1650.88 kJ/mol
-        -analytic -5.4022e+001 -1.2627e-002 2.2508e+004 1.4416e+001 3.8224e+002
-#       -Range:  0-200
-
-Eu3O4
-       Eu3O4 +8.0000 H+  =  + 1.0000 Eu++ + 2.0000 Eu+++ + 4.0000 H2O
-        log_k           87.0369
-	-delta_H	-611.249	kJ/mol	# Calculated enthalpy of reaction	Eu3O4
-#	Enthalpy of formation:	-2270.56 kJ/mol
-        -analytic -1.1829e+002 -2.0354e-002 3.4981e+004 3.8007e+001 5.9407e+002
-#       -Range:  0-200
-
-EuBr3
-       EuBr3  =  + 1.0000 Eu+++ + 3.0000 Br-
-        log_k           29.8934
-	-delta_H	-217.166	kJ/mol	# Calculated enthalpy of reaction	EuBr3
-#	Enthalpy of formation:	-752.769 kJ/mol
-        -analytic 6.0207e+001 -2.5234e-002 6.6823e+003 -1.8276e+001 1.1345e+002
-#       -Range:  0-200
-
-EuCl2
-       EuCl2  =  + 1.0000 Eu++ + 2.0000 Cl-
-        log_k           5.9230
-	-delta_H	-39.2617	kJ/mol	# Calculated enthalpy of reaction	EuCl2
-#	Enthalpy of formation:	-822.5 kJ/mol
-        -analytic -2.5741e+001 -2.4956e-002 1.5713e+003 1.3670e+001 2.6691e+001
-#       -Range:  0-200
-
-EuCl3
-       EuCl3  =  + 1.0000 Eu+++ + 3.0000 Cl-
-        log_k           19.7149
-	-delta_H	-170.861	kJ/mol	# Calculated enthalpy of reaction	EuCl3
-#	Enthalpy of formation:	-935.803 kJ/mol
-        -analytic 3.2865e+001 -3.1877e-002 4.9792e+003 -8.2294e+000 8.4542e+001
-#       -Range:  0-200
-
-EuCl3:6H2O
-       EuCl3:6H2O  =  + 1.0000 Eu+++ + 3.0000 Cl- + 6.0000 H2O
-        log_k           4.9090
-	-delta_H	-40.0288	kJ/mol	# Calculated enthalpy of reaction	EuCl3:6H2O
-#	Enthalpy of formation:	-2781.66 kJ/mol
-        -analytic -1.0987e+002 -2.9851e-002 4.9991e+003 4.3198e+001 8.4930e+001
-#       -Range:  0-200
-
-EuF3:0.5H2O
-       EuF3:0.5H2O  =  + 0.5000 H2O + 1.0000 Eu+++ + 3.0000 F-
-        log_k           -16.4847
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	EuF3:0.5H2O
-#	Enthalpy of formation:	0 kcal/mol
-
-EuO
-       EuO +2.0000 H+  =  + 1.0000 Eu++ + 1.0000 H2O
-        log_k           37.4800
-	-delta_H	-221.196	kJ/mol	# Calculated enthalpy of reaction	EuO
-#	Enthalpy of formation:	-592.245 kJ/mol
-        -analytic -8.9517e+001 -1.7523e-002 1.4385e+004 3.3933e+001 2.2449e+002
-#       -Range:  0-300
-
-EuOCl
-       EuOCl +2.0000 H+  =  + 1.0000 Cl- + 1.0000 Eu+++ + 1.0000 H2O
-        log_k           15.6683
-	-delta_H	-147.173	kJ/mol	# Calculated enthalpy of reaction	EuOCl
-#	Enthalpy of formation:	-911.17 kJ/mol
-        -analytic -7.7446e+000 -1.4960e-002 6.6242e+003 2.2813e+000 1.1249e+002
-#       -Range:  0-200
-
-EuOHCO3
-       EuOHCO3 +2.0000 H+  =  + 1.0000 Eu+++ + 1.0000 H2O + 1.0000 HCO3-
-        log_k           2.5239
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	EuOHCO3
-#	Enthalpy of formation:	0 kcal/mol
-
-EuPO4:10H2O
-       EuPO4:10H2O +1.0000 H+  =  + 1.0000 Eu+++ + 1.0000 HPO4-- + 10.0000 H2O
-        log_k           -12.0782
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	EuPO4:10H2O
-#	Enthalpy of formation:	0 kcal/mol
-
-EuS
-       EuS +1.0000 H+  =  + 1.0000 Eu++ + 1.0000 HS-
-        log_k           14.9068
-	-delta_H	-96.4088	kJ/mol	# Calculated enthalpy of reaction	EuS
-#	Enthalpy of formation:	-447.302 kJ/mol
-        -analytic -4.1026e+001 -1.5582e-002 5.7842e+003 1.6639e+001 9.8238e+001
-#       -Range:  0-200
-
-EuSO4
-       EuSO4  =  + 1.0000 Eu++ + 1.0000 SO4--
-        log_k           -8.8449
-	-delta_H	33.873	kJ/mol	# Calculated enthalpy of reaction	EuSO4
-#	Enthalpy of formation:	-1471.08 kJ/mol
-        -analytic 3.0262e-001 -1.7571e-002 -3.0392e+003 2.5356e+000 -5.1610e+001
-#       -Range:  0-200
-
-Eucryptite
-        LiAlSiO4 +4.0000 H+  =  + 1.0000 Al+++ + 1.0000 Li+ + 1.0000 SiO2 + 2.0000 H2O
-        log_k           13.6106
-	-delta_H	-141.818	kJ/mol	# Calculated enthalpy of reaction	Eucryptite
-#	Enthalpy of formation:	-2124.41 kJ/mol
-        -analytic -2.2213e+000 -8.2498e-003 6.4838e+003 -1.4183e+000 1.0117e+002
-#       -Range:  0-300
-
-Fayalite
-        Fe2SiO4 +4.0000 H+  =  + 1.0000 SiO2 + 2.0000 Fe++ + 2.0000 H2O
-        log_k           19.1113
-	-delta_H	-152.256	kJ/mol	# Calculated enthalpy of reaction	Fayalite
-#	Enthalpy of formation:	-354.119 kcal/mol
-        -analytic 1.3853e+001 -3.5501e-003 7.1496e+003 -6.8710e+000 -6.3310e+004
-#       -Range:  0-300
-
-Fe
-       Fe +2.0000 H+ +0.5000 O2  =  + 1.0000 Fe++ + 1.0000 H2O
-        log_k           59.0325
-	-delta_H	-372.029	kJ/mol	# Calculated enthalpy of reaction	Fe
-#	Enthalpy of formation:	0 kcal/mol
-        -analytic -6.2882e+001 -2.0379e-002 2.0690e+004 2.3673e+001 3.2287e+002
-#       -Range:  0-300
-
-Fe(OH)2
-       Fe(OH)2 +2.0000 H+  =  + 1.0000 Fe++ + 2.0000 H2O
-        log_k           13.9045
-	-delta_H	-95.4089	kJ/mol	# Calculated enthalpy of reaction	Fe(OH)2
-#	Enthalpy of formation:	-568.525 kJ/mol
-        -analytic -8.6666e+001 -1.8440e-002 7.5723e+003 3.2597e+001 1.1818e+002
-#       -Range:  0-300
-
-Fe(OH)3
-       Fe(OH)3 +3.0000 H+  =  + 1.0000 Fe+++ + 3.0000 H2O
-        log_k           5.6556
-	-delta_H	-84.0824	kJ/mol	# Calculated enthalpy of reaction	Fe(OH)3
-#	Enthalpy of formation:	-823.013 kJ/mol
-        -analytic -1.3316e+002 -3.1284e-002 7.9753e+003 4.9052e+001 1.2449e+002
-#       -Range:  0-300
-
-Fe2(SO4)3
-       Fe2(SO4)3  =  + 2.0000 Fe+++ + 3.0000 SO4--
-        log_k           3.2058
-	-delta_H	-250.806	kJ/mol	# Calculated enthalpy of reaction	Fe2(SO4)3
-#	Enthalpy of formation:	-2577.16 kJ/mol
-        -analytic -5.8649e+002 -2.3718e-001 2.2736e+004 2.3601e+002 3.5495e+002
-#       -Range:  0-300
-
-FeF2
-       FeF2  =  + 1.0000 Fe++ + 2.0000 F-
-        log_k           -2.3817
-	-delta_H	-51.6924	kJ/mol	# Calculated enthalpy of reaction	FeF2
-#	Enthalpy of formation:	-711.26 kJ/mol
-        -analytic -2.5687e+002 -8.4091e-002 8.4262e+003 1.0154e+002 1.3156e+002
-#       -Range:  0-300
-
-FeF3
-       FeF3  =  + 1.0000 Fe+++ + 3.0000 F-
-        log_k           -19.2388
-	-delta_H	-13.8072	kJ/mol	# Calculated enthalpy of reaction	FeF3
-#	Enthalpy of formation:	-249 kcal/mol
-        -analytic -1.6215e+001 -3.7450e-002 -1.8926e+003 5.8485e+000 -3.2134e+001
-#       -Range:  0-200
-
-FeO
-       FeO +2.0000 H+  =  + 1.0000 Fe++ + 1.0000 H2O
-        log_k           13.5318
-	-delta_H	-106.052	kJ/mol	# Calculated enthalpy of reaction	FeO
-#	Enthalpy of formation:	-65.02 kcal/mol
-        -analytic -7.8750e+001 -1.8268e-002 7.6852e+003 2.9074e+001 1.1994e+002
-#       -Range:  0-300
-
-FeSO4
-       FeSO4  =  + 1.0000 Fe++ + 1.0000 SO4--
-        log_k           2.6565
-	-delta_H	-73.0878	kJ/mol	# Calculated enthalpy of reaction	FeSO4
-#	Enthalpy of formation:	-928.771 kJ/mol
-        -analytic -2.0794e+002 -7.6891e-002 7.8705e+003 8.3685e+001 1.2287e+002
-#       -Range:  0-300
-
-FeV2O4
-       FeV2O4 +8.0000 H+  =  + 1.0000 Fe++ + 2.0000 V+++ + 4.0000 H2O
-        log_k           280.5528
-	-delta_H	-1733.42	kJ/mol	# Calculated enthalpy of reaction	FeV2O4
-#	Enthalpy of formation:	-5.8 kcal/mol
-        -analytic -1.6736e+002 -1.9398e-002 9.5736e+004 5.3582e+001 1.6258e+003
-#       -Range:  0-200
-
-Ferrite-Ca
-        CaFe2O4 +8.0000 H+  =  + 1.0000 Ca++ + 2.0000 Fe+++ + 4.0000 H2O
-        log_k           21.5217
-	-delta_H	-264.738	kJ/mol	# Calculated enthalpy of reaction	Ferrite-Ca
-#	Enthalpy of formation:	-363.494 kcal/mol
-        -analytic -2.8472e+002 -7.5870e-002 2.0688e+004 1.0485e+002 3.2289e+002
-#       -Range:  0-300
-
-Ferrite-Cu
-        CuFe2O4 +8.0000 H+  =  + 1.0000 Cu++ + 2.0000 Fe+++ + 4.0000 H2O
-        log_k           10.3160
-	-delta_H	-211.647	kJ/mol	# Calculated enthalpy of reaction	Ferrite-Cu
-#	Enthalpy of formation:	-965.178 kJ/mol
-        -analytic -3.1271e+002 -7.9976e-002 1.8818e+004 1.1466e+002 2.9374e+002
-#       -Range:  0-300
-
-Ferrite-Dicalcium
-        Ca2Fe2O5 +10.0000 H+  =  + 2.0000 Ca++ + 2.0000 Fe+++ + 5.0000 H2O
-        log_k           56.8331
-	-delta_H	-475.261	kJ/mol	# Calculated enthalpy of reaction	Ferrite-Dicalcium
-#	Enthalpy of formation:	-2139.26 kJ/mol
-        -analytic -3.6277e+002 -9.5015e-002 3.3898e+004 1.3506e+002 5.2906e+002
-#       -Range:  0-300
-
-Ferrite-Mg
-        MgFe2O4 +8.0000 H+  =  + 1.0000 Mg++ + 2.0000 Fe+++ + 4.0000 H2O
-        log_k           21.0551
-	-delta_H	-280.056	kJ/mol	# Calculated enthalpy of reaction	Ferrite-Mg
-#	Enthalpy of formation:	-1428.42 kJ/mol
-        -analytic -2.8297e+002 -7.4820e-002 2.1333e+004 1.0295e+002 3.3296e+002
-#       -Range:  0-300
-
-Ferrite-Zn
-        ZnFe2O4 +8.0000 H+  =  + 1.0000 Zn++ + 2.0000 Fe+++ + 4.0000 H2O
-        log_k           11.7342
-	-delta_H	-226.609	kJ/mol	# Calculated enthalpy of reaction	Ferrite-Zn
-#	Enthalpy of formation:	-1169.29 kJ/mol
-        -analytic -2.9809e+002 -7.7263e-002 1.9067e+004 1.0866e+002 2.9761e+002
-#       -Range:  0-300
-
-Ferroselite
-        FeSe2 +0.5000 H2O  =  + 0.2500 O2 + 1.0000 Fe+++ + 1.0000 H+ + 2.0000 Se--
-        log_k           -80.7998
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Ferroselite
-#	Enthalpy of formation:	-25 kcal/mol
-        -analytic -7.2971e+001 -2.4992e-002 -1.6246e+004 2.1860e+001 -2.5348e+002
-#       -Range:  0-300
-
-Ferrosilite
-        FeSiO3 +2.0000 H+  =  + 1.0000 Fe++ + 1.0000 H2O + 1.0000 SiO2
-        log_k           7.4471
-	-delta_H	-60.6011	kJ/mol	# Calculated enthalpy of reaction	Ferrosilite
-#	Enthalpy of formation:	-285.658 kcal/mol
-        -analytic 9.0041e+000 3.7917e-003 5.1625e+003 -6.3009e+000 -3.9565e+005
-#       -Range:  0-300
-
-Fluorapatite
-        Ca5(PO4)3F +3.0000 H+  =  + 1.0000 F- + 3.0000 HPO4-- + 5.0000 Ca++
-        log_k           -24.9940
-	-delta_H	-90.8915	kJ/mol	# Calculated enthalpy of reaction	Fluorapatite
-#	Enthalpy of formation:	-6836.12 kJ/mol
-        -analytic -9.3648e+002 -3.2688e-001 2.4398e+004 3.7461e+002 3.8098e+002
-#       -Range:  0-300
-
-Fluorite
-        CaF2  =  + 1.0000 Ca++ + 2.0000 F-
-        log_k           -10.0370
-	-delta_H	12.1336	kJ/mol	# Calculated enthalpy of reaction	Fluorite
-#	Enthalpy of formation:	-293 kcal/mol
-        -analytic -2.5036e+002 -8.4183e-002 4.9525e+003 1.0054e+002 7.7353e+001
-#       -Range:  0-300
-
-Forsterite
-        Mg2SiO4 +4.0000 H+  =  + 1.0000 SiO2 + 2.0000 H2O + 2.0000 Mg++
-        log_k           27.8626
-	-delta_H	-205.614	kJ/mol	# Calculated enthalpy of reaction	Forsterite
-#	Enthalpy of formation:	-520 kcal/mol
-        -analytic -7.6195e+001 -1.4013e-002 1.4763e+004 2.5090e+001 -3.0379e+005
-#       -Range:  0-300
-
-Foshagite
-        Ca4Si3O9(OH)2:0.5H2O +8.0000 H+  =  + 3.0000 SiO2 + 4.0000 Ca++ + 5.5000 H2O
-        log_k           65.9210
-	-delta_H	-359.839	kJ/mol	# Calculated enthalpy of reaction	Foshagite
-#	Enthalpy of formation:	-1438.27 kcal/mol
-        -analytic 2.9983e+001 5.5272e-003 2.3427e+004 -1.3879e+001 -8.9461e+005
-#       -Range:  0-300
-
-Frankdicksonite
-        BaF2  =  + 1.0000 Ba++ + 2.0000 F-
-        log_k           -5.7600
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Frankdicksonite
-#	Enthalpy of formation:	0 kcal/mol
-
-Freboldite
-        CoSe  =  + 1.0000 Co++ + 1.0000 Se--
-        log_k           -24.3358
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Freboldite
-#	Enthalpy of formation:	-15.295 kcal/mol
-        -analytic -1.3763e+001 -1.6924e-003 -3.6938e+003 9.3574e-001 -6.2723e+001
-#       -Range:  0-200
-
-Ga
-       Ga +3.0000 H+ +0.7500 O2  =  + 1.0000 Ga+++ + 1.5000 H2O
-        log_k           92.3567
-	-delta_H	-631.368	kJ/mol	# Calculated enthalpy of reaction	Ga
-#	Enthalpy of formation:	0 kJ/mol
-        -analytic -1.3027e+002 -3.9539e-002 3.6027e+004 4.6280e+001 -8.5461e+004
-#       -Range:  0-300
-
-Galena
-        PbS +1.0000 H+  =  + 1.0000 HS- + 1.0000 Pb++
-        log_k           -14.8544
-	-delta_H	83.1361	kJ/mol	# Calculated enthalpy of reaction	Galena
-#	Enthalpy of formation:	-23.5 kcal/mol
-        -analytic -1.2124e+002 -4.3477e-002 -1.6463e+003 5.0454e+001 -2.5654e+001
-#       -Range:  0-300
-
-Gaylussite
-        CaNa2(CO3)2:5H2O +2.0000 H+  =  + 1.0000 Ca++ + 2.0000 HCO3- + 2.0000 Na+ + 5.0000 H2O
-        log_k           11.1641
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Gaylussite
-#	Enthalpy of formation:	0 kcal/mol
-
-Gd
-       Gd +3.0000 H+ +0.7500 O2  =  + 1.0000 Gd+++ + 1.5000 H2O
-        log_k           180.7573
-	-delta_H	-1106.67	kJ/mol	# Calculated enthalpy of reaction	Gd
-#	Enthalpy of formation:	0 kJ/mol
-        -analytic -3.3949e+002 -6.5698e-002 7.4278e+004 1.2189e+002 -9.7055e+005
-#       -Range:  0-300
-
-Gd(OH)3
-       Gd(OH)3 +3.0000 H+  =  + 1.0000 Gd+++ + 3.0000 H2O
-        log_k           15.5852
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Gd(OH)3
-#	Enthalpy of formation:	0 kcal/mol
-
-Gd(OH)3(am)
-       Gd(OH)3 +3.0000 H+  =  + 1.0000 Gd+++ + 3.0000 H2O
-        log_k           17.9852
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Gd(OH)3(am)
-#	Enthalpy of formation:	0 kcal/mol
-
-Gd2(CO3)3
-       Gd2(CO3)3 +3.0000 H+  =  + 2.0000 Gd+++ + 3.0000 HCO3-
-        log_k           -3.7136
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Gd2(CO3)3
-#	Enthalpy of formation:	0 kcal/mol
-
-Gd2O3
-       Gd2O3 +6.0000 H+  =  + 2.0000 Gd+++ + 3.0000 H2O
-        log_k           53.8000
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Gd2O3
-#	Enthalpy of formation:	0 kcal/mol
-
-GdF3:.5H2O
-       GdF3:.5H2O  =  + 0.5000 H2O + 1.0000 Gd+++ + 3.0000 F-
-        log_k           -16.9000
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	GdF3:.5H2O
-#	Enthalpy of formation:	0 kcal/mol
-
-GdPO4:10H2O
-       GdPO4:10H2O +1.0000 H+  =  + 1.0000 Gd+++ + 1.0000 HPO4-- + 10.0000 H2O
-        log_k           -11.9782
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	GdPO4:10H2O
-#	Enthalpy of formation:	0 kcal/mol
-
-Gehlenite
-        Ca2Al2SiO7 +10.0000 H+  =  + 1.0000 SiO2 + 2.0000 Al+++ + 2.0000 Ca++ + 5.0000 H2O
-        log_k           56.2997
-	-delta_H	-489.934	kJ/mol	# Calculated enthalpy of reaction	Gehlenite
-#	Enthalpy of formation:	-951.225 kcal/mol
-        -analytic -2.1784e+002 -6.7200e-002 2.9779e+004 7.8488e+001 4.6473e+002
-#       -Range:  0-300
-
-Gibbsite
-        Al(OH)3 +3.0000 H+  =  + 1.0000 Al+++ + 3.0000 H2O
-        log_k           7.7560
-	-delta_H	-102.788	kJ/mol	# Calculated enthalpy of reaction	Gibbsite
-#	Enthalpy of formation:	-309.065 kcal/mol
-        -analytic -1.1403e+002 -3.6453e-002 7.7236e+003 4.3134e+001 1.2055e+002
-#       -Range:  0-300
-
-Gismondine
-        Ca2Al4Si4O16:9H2O +16.0000 H+  =  + 2.0000 Ca++ + 4.0000 Al+++ + 4.0000 SiO2 + 17.0000 H2O
-        log_k           41.7170
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Gismondine
-#	Enthalpy of formation:	0 kcal/mol
-
-Glauberite
-        Na2Ca(SO4)2  =  + 1.0000 Ca++ + 2.0000 Na+ + 2.0000 SO4--
-        log_k           -5.4690
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Glauberite
-#	Enthalpy of formation:	0 kcal/mol
-
-Goethite
-        FeOOH +3.0000 H+  =  + 1.0000 Fe+++ + 2.0000 H2O
-        log_k           0.5345
-	-delta_H	-61.9291	kJ/mol	# Calculated enthalpy of reaction	Goethite
-#	Enthalpy of formation:	-559.328 kJ/mol
-        -analytic -6.0331e+001 -1.0847e-002 4.7759e+003 1.9429e+001 8.1122e+001
-#       -Range:  0-200
-
-Greenalite
-        Fe3Si2O5(OH)4 +6.0000 H+  =  + 2.0000 SiO2 + 3.0000 Fe++ + 5.0000 H2O
-        log_k           22.6701
-	-delta_H	-165.297	kJ/mol	# Calculated enthalpy of reaction	Greenalite
-#	Enthalpy of formation:	-787.778 kcal/mol
-        -analytic -1.4187e+001 -3.8377e-003 1.1710e+004 1.6442e+000 -4.8290e+005
-#       -Range:  0-300
-
-Grossular
-        Ca3Al2(SiO4)3 +12.0000 H+  =  + 2.0000 Al+++ + 3.0000 Ca++ + 3.0000 SiO2 + 6.0000 H2O
-        log_k           51.9228
-	-delta_H	-432.006	kJ/mol	# Calculated enthalpy of reaction	Grossular
-#	Enthalpy of formation:	-1582.74 kcal/mol
-        -analytic 2.9389e+001 -2.2478e-002 2.0323e+004 -1.4624e+001 -2.5674e+005
-#       -Range:  0-300
-
-Gypsum
-        CaSO4:2H2O  =  + 1.0000 Ca++ + 1.0000 SO4-- + 2.0000 H2O
-        log_k           -4.4823
-	-delta_H	-1.66746	kJ/mol	# Calculated enthalpy of reaction	Gypsum
-#	Enthalpy of formation:	-2022.69 kJ/mol
-        -analytic -2.4417e+002 -8.3329e-002 5.5958e+003 9.9301e+001 8.7389e+001
-#       -Range:  0-300
-
-Gyrolite
-        Ca2Si3O7(OH)2:1.5H2O +4.0000 H+  =  + 2.0000 Ca++ + 3.0000 SiO2 + 4.5000 H2O
-        log_k           22.9099
-	-delta_H	-82.862	kJ/mol	# Calculated enthalpy of reaction	Gyrolite
-#	Enthalpy of formation:	-1176.55 kcal/mol
-        -analytic -2.4416e+001 1.4646e-002 1.6181e+004 2.3723e+000 -1.5369e+006
-#       -Range:  0-300
-
-HTcO4
-       HTcO4  =  + 1.0000 H+ + 1.0000 TcO4-
-        log_k           5.9566
-	-delta_H	-12.324	kJ/mol	# Calculated enthalpy of reaction	HTcO4
-#	Enthalpy of formation:	-703.945 kJ/mol
-        -analytic 3.0005e+001 7.6416e-003 -5.3546e+001 -1.0568e+001 -9.1953e-001
-#       -Range:  0-200
-
-Haiweeite
-        Ca(UO2)2(Si2O5)3:5H2O +6.0000 H+  =  + 1.0000 Ca++ + 2.0000 UO2++ + 6.0000 SiO2 + 8.0000 H2O
-        log_k           -7.0413
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Haiweeite
-#	Enthalpy of formation:	0 kcal/mol
-
-Halite
-        NaCl  =  + 1.0000 Cl- + 1.0000 Na+
-        log_k           1.5855
-	-delta_H	3.7405	kJ/mol	# Calculated enthalpy of reaction	Halite
-#	Enthalpy of formation:	-98.26 kcal/mol
-        -analytic -1.0163e+002 -3.4761e-002 2.2796e+003 4.2802e+001 3.5602e+001
-#       -Range:  0-300
-
-Hatrurite
-        Ca3SiO5 +6.0000 H+  =  + 1.0000 SiO2 + 3.0000 Ca++ + 3.0000 H2O
-        log_k           73.4056
-	-delta_H	-434.684	kJ/mol	# Calculated enthalpy of reaction	Hatrurite
-#	Enthalpy of formation:	-700.234 kcal/mol
-        -analytic -4.5448e+001 -1.9998e-002 2.3800e+004 1.8494e+001 -7.3385e+004
-#       -Range:  0-300
-
-Hausmannite
-        Mn3O4 +8.0000 H+  =  + 1.0000 Mn++ + 2.0000 Mn+++ + 4.0000 H2O
-        log_k           10.1598
-	-delta_H	-268.121	kJ/mol	# Calculated enthalpy of reaction	Hausmannite
-#	Enthalpy of formation:	-1387.83 kJ/mol
-        -analytic -2.0600e+002 -2.2214e-002 2.0160e+004 6.2700e+001 3.1464e+002
-#       -Range:  0-300
-
-Heazlewoodite
-        Ni3S2 +4.0000 H+ +0.5000 O2  =  + 1.0000 H2O + 2.0000 HS- + 3.0000 Ni++
-        log_k           28.2477
-	-delta_H	-270.897	kJ/mol	# Calculated enthalpy of reaction	Heazlewoodite
-#	Enthalpy of formation:	-203.012 kJ/mol
-        -analytic -3.5439e+002 -1.1740e-001 2.1811e+004 1.3919e+002 3.4044e+002
-#       -Range:  0-300
-
-Hedenbergite
-        CaFe(SiO3)2 +4.0000 H+  =  + 1.0000 Ca++ + 1.0000 Fe++ + 2.0000 H2O + 2.0000 SiO2
-        log_k           19.6060
-	-delta_H	-124.507	kJ/mol	# Calculated enthalpy of reaction	Hedenbergite
-#	Enthalpy of formation:	-678.276 kcal/mol
-        -analytic -1.9473e+001 1.5288e-003 1.2910e+004 2.1729e+000 -9.0058e+005
-#       -Range:  0-300
-
-Hematite
-        Fe2O3 +6.0000 H+  =  + 2.0000 Fe+++ + 3.0000 H2O
-        log_k           0.1086
-	-delta_H	-129.415	kJ/mol	# Calculated enthalpy of reaction	Hematite
-#	Enthalpy of formation:	-197.72 kcal/mol
-        -analytic -2.2015e+002 -6.0290e-002 1.1812e+004 8.0253e+001 1.8438e+002
-#       -Range:  0-300
-
-Hercynite
-        FeAl2O4 +8.0000 H+  =  + 1.0000 Fe++ + 2.0000 Al+++ + 4.0000 H2O
-        log_k           28.8484
-	-delta_H	-345.961	kJ/mol	# Calculated enthalpy of reaction	Hercynite
-#	Enthalpy of formation:	-1966.45 kJ/mol
-        -analytic -3.1848e+002 -7.9501e-002 2.5892e+004 1.1483e+002 4.0412e+002
-#       -Range:  0-300
-
-Herzenbergite
-        SnS +1.0000 H+  =  + 1.0000 HS- + 1.0000 Sn++
-        log_k           -15.5786
-	-delta_H	81.6466	kJ/mol	# Calculated enthalpy of reaction	Herzenbergite
-#	Enthalpy of formation:	-25.464 kcal/mol
-        -analytic -1.3576e+002 -4.6594e-002 -1.1572e+003 5.5740e+001 -1.8018e+001
-#       -Range:  0-300
-
-Heulandite
-#        Ba.065Sr.175Ca.585K.132Na.383Al2.165Si6.835O18:6 +8.6600 H+  =  + 0.0650 Ba++ + 0.1320 K+ + 0.1750 Sr++ + 0.3830 Na+ + 0.5850 Ca++ + 2.1650 Al+++ + 6.8350 SiO2 + 10.3300 H2O
-        Ba.065Sr.175Ca.585K.132Na.383Al2.165Si6.835O18:6H2O +8.6600 H+  =  + 0.0650 Ba++ + 0.1320 K+ + 0.1750 Sr++ + 0.3830 Na+ + 0.5850 Ca++ + 2.1650 Al+++ + 6.8350 SiO2 + 10.3300 H2O 
-        log_k           3.3506
-	-delta_H	-97.2942	kJ/mol	# Calculated enthalpy of reaction	Heulandite
-#	Enthalpy of formation:	-10594.5 kJ/mol
-        -analytic -1.8364e+001 2.7879e-002 2.8426e+004 -1.7427e+001 -3.4723e+006
-#       -Range:  0-300
-
-Hexahydrite
-        MgSO4:6H2O  =  + 1.0000 Mg++ + 1.0000 SO4-- + 6.0000 H2O
-        log_k           -1.7268
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Hexahydrite
-#	Enthalpy of formation:	0 kcal/mol
-
-Hf(s)
-       Hf +4.0000 H+ +1.0000 O2  =  + 1.0000 Hf++++ + 2.0000 H2O
-        log_k           189.9795
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Hf
-#	Enthalpy of formation:	-0.003 kJ/mol
-
-HfB2
-       HfB2 +2.7500 H+ +2.2500 H2O  =  + 0.7500 B(OH)3 + 1.0000 Hf++++ + 1.2500 BH4-
-        log_k           55.7691
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	HfB2
-#	Enthalpy of formation:	-78.6 kJ/mol
-
-HfBr2
-       HfBr2 +2.0000 H+ +0.5000 O2  =  + 1.0000 H2O + 1.0000 Hf++++ + 2.0000 Br-
-        log_k           114.9446
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	HfBr2
-#	Enthalpy of formation:	-98 kJ/mol
-
-HfBr4
-       HfBr4  =  + 1.0000 Hf++++ + 4.0000 Br-
-        log_k           48.2921
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	HfBr4
-#	Enthalpy of formation:	-183.1 kJ/mol
-
-HfC
-       HfC +3.0000 H+ +2.0000 O2  =  + 1.0000 H2O + 1.0000 HCO3- + 1.0000 Hf++++
-        log_k           215.0827
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	HfC
-#	Enthalpy of formation:	-54 kJ/mol
-
-HfCl2
-       HfCl2 +2.0000 H+ +0.5000 O2  =  + 1.0000 H2O + 1.0000 Hf++++ + 2.0000 Cl-
-        log_k           109.1624
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	HfCl2
-#	Enthalpy of formation:	-125 kJ/mol
-
-HfCl4
-       HfCl4  =  + 1.0000 Hf++++ + 4.0000 Cl-
-        log_k           38.0919
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	HfCl4
-#	Enthalpy of formation:	-236.7 kJ/mol
-
-HfF2
-       HfF2 +2.0000 H+ +0.5000 O2  =  + 1.0000 H2O + 1.0000 Hf++++ + 2.0000 F-
-        log_k           81.7647
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	HfF2
-#	Enthalpy of formation:	-235 kJ/mol
-
-HfF4
-       HfF4  =  + 1.0000 Hf++++ + 4.0000 F-
-        log_k           -19.2307
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	HfF4
-#	Enthalpy of formation:	-461.4 kJ/mol
-
-HfI2
-       HfI2 +2.0000 H+ +0.5000 O2  =  + 1.0000 H2O + 1.0000 Hf++++ + 2.0000 I-
-        log_k           117.4971
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	HfI2
-#	Enthalpy of formation:	-65 kJ/mol
-
-HfI4
-       HfI4  =  + 1.0000 Hf++++ + 4.0000 I-
-        log_k           54.1798
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	HfI4
-#	Enthalpy of formation:	-118 kJ/mol
-
-HfN
-       HfN +4.0000 H+ +0.2500 O2  =  + 0.5000 H2O + 1.0000 Hf++++ + 1.0000 NH3
-        log_k           69.4646
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	HfN
-#	Enthalpy of formation:	-89.3 kJ/mol
-
-HfO2
-       HfO2 +4.0000 H+  =  + 1.0000 Hf++++ + 2.0000 H2O
-        log_k           1.1829
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	HfO2
-#	Enthalpy of formation:	-267.1 kJ/mol
-
-HfS2
-       HfS2 +2.0000 H+  =  + 1.0000 Hf++++ + 2.0000 HS-
-        log_k           -1.5845
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	HfS2
-#	Enthalpy of formation:	-140 kJ/mol
-
-HfS3
-       HfS3 +1.0000 H+  =  + 1.0000 HS- + 1.0000 Hf++++ + 1.0000 S2--
-        log_k           -18.9936
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	HfS3
-#	Enthalpy of formation:	-149 kJ/mol
-
-Hg2SO4
-       Hg2SO4  =  + 1.0000 Hg2++ + 1.0000 SO4--
-        log_k           -6.1170
-	-delta_H	0.30448	kJ/mol	# Calculated enthalpy of reaction	Hg2SO4
-#	Enthalpy of formation:	-743.09 kJ/mol
-        -analytic -3.2342e+001 -1.9881e-002 1.6292e+003 1.0781e+001 2.7677e+001
-#       -Range:  0-200
-
-Hg2SeO3
-       Hg2SeO3  =  + 1.0000 Hg2++ + 1.0000 SeO3--
-        log_k           -14.2132
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Hg2SeO3
-#	Enthalpy of formation:	0 kcal/mol
-
-HgSeO3
-       HgSeO3  =  + 1.0000 Hg++ + 1.0000 SeO3--
-        log_k           -13.8957
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	HgSeO3
-#	Enthalpy of formation:	0 kcal/mol
-
-Hillebrandite
-        Ca2SiO3(OH)2:0.17H2O +4.0000 H+  =  + 1.0000 SiO2 + 2.0000 Ca++ + 3.1700 H2O
-        log_k           36.8190
-	-delta_H	-203.074	kJ/mol	# Calculated enthalpy of reaction	Hillebrandite
-#	Enthalpy of formation:	-637.404 kcal/mol
-        -analytic -1.9360e+001 -7.5176e-003 1.1947e+004 8.0558e+000 -1.4504e+005
-#       -Range:  0-300
-
-Hinsdalite
-        Al3PPbSO8(OH)6 +7.0000 H+  =  + 1.0000 HPO4-- + 1.0000 Pb++ + 1.0000 SO4-- + 3.0000 Al+++ + 6.0000 H2O
-        log_k           9.8218
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Hinsdalite
-#	Enthalpy of formation:	0 kcal/mol
-
-Ho
-       Ho +3.0000 H+ +0.7500 O2  =  + 1.0000 Ho+++ + 1.5000 H2O
-        log_k           182.8097
-	-delta_H	-1126.75	kJ/mol	# Calculated enthalpy of reaction	Ho
-#	Enthalpy of formation:	0 kJ/mol
-        -analytic -6.5903e+001 -2.8190e-002 5.9370e+004 2.3421e+001 9.2643e+002
-#       -Range:  0-300
-
-Ho(OH)3
-       Ho(OH)3 +3.0000 H+  =  + 1.0000 Ho+++ + 3.0000 H2O
-        log_k           15.3852
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Ho(OH)3
-#	Enthalpy of formation:	0 kcal/mol
-
-Ho(OH)3(am)
-       Ho(OH)3 +3.0000 H+  =  + 1.0000 Ho+++ + 3.0000 H2O
-        log_k           17.7852
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Ho(OH)3(am)
-#	Enthalpy of formation:	0 kcal/mol
-
-Ho2(CO3)3
-       Ho2(CO3)3 +3.0000 H+  =  + 2.0000 Ho+++ + 3.0000 HCO3-
-        log_k           -2.8136
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Ho2(CO3)3
-#	Enthalpy of formation:	0 kcal/mol
-
-Ho2O3
-       Ho2O3 +6.0000 H+  =  + 2.0000 Ho+++ + 3.0000 H2O
-        log_k           47.3000
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Ho2O3
-#	Enthalpy of formation:	0 kcal/mol
-
-HoF3:.5H2O
-       HoF3:.5H2O  =  + 0.5000 H2O + 1.0000 Ho+++ + 3.0000 F-
-        log_k           -16.4000
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	HoF3:.5H2O
-#	Enthalpy of formation:	0 kcal/mol
-
-HoPO4:10H2O
-       HoPO4:10H2O +1.0000 H+  =  + 1.0000 HPO4-- + 1.0000 Ho+++ + 10.0000 H2O
-        log_k           -11.8782
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	HoPO4:10H2O
-#	Enthalpy of formation:	0 kcal/mol
-
-Hopeite
-        Zn3(PO4)2:4H2O +2.0000 H+  =  + 2.0000 HPO4-- + 3.0000 Zn++ + 4.0000 H2O
-        log_k           -10.6563
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Hopeite
-#	Enthalpy of formation:	0 kcal/mol
-
-Huntite
-        CaMg3(CO3)4 +4.0000 H+  =  + 1.0000 Ca++ + 3.0000 Mg++ + 4.0000 HCO3-
-        log_k           10.3010
-	-delta_H	-171.096	kJ/mol	# Calculated enthalpy of reaction	Huntite
-#	Enthalpy of formation:	-1082.6 kcal/mol
-        -analytic -6.5000e+002 -1.9671e-001 2.4815e+004 2.5688e+002 3.8740e+002
-#       -Range:  0-300
-
-Hydroboracite
-        MgCaB6O11:6H2O +4.0000 H+ +1.0000 H2O  =  + 1.0000 Ca++ + 1.0000 Mg++ + 6.0000 B(OH)3
-        log_k           20.3631
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Hydroboracite
-#	Enthalpy of formation:	0 kcal/mol
-
-Hydrocerussite
-        Pb3(CO3)2(OH)2 +4.0000 H+  =  + 2.0000 H2O + 2.0000 HCO3- + 3.0000 Pb++
-        log_k           1.8477
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Hydrocerussite
-#	Enthalpy of formation:	0 kcal/mol
-
-Hydromagnesite
-        Mg5(CO3)4(OH)2:4H2O +6.0000 H+  =  + 4.0000 HCO3- + 5.0000 Mg++ + 6.0000 H2O
-        log_k           30.8539
-	-delta_H	-289.696	kJ/mol	# Calculated enthalpy of reaction	Hydromagnesite
-#	Enthalpy of formation:	-1557.09 kcal/mol
-        -analytic -7.9288e+002 -2.1448e-001 3.6749e+004 3.0888e+002 5.7367e+002
-#       -Range:  0-300
-
-Hydrophilite
-        CaCl2  =  + 1.0000 Ca++ + 2.0000 Cl-
-        log_k           11.7916
-	-delta_H	-81.4545	kJ/mol	# Calculated enthalpy of reaction	Hydrophilite
-#	Enthalpy of formation:	-795.788 kJ/mol
-        -analytic -2.2278e+002 -8.1414e-002 9.0298e+003 9.2349e+001 1.4097e+002
-#       -Range:  0-300
-
-Hydroxylapatite
-        Ca5(OH)(PO4)3 +4.0000 H+  =  + 1.0000 H2O + 3.0000 HPO4-- + 5.0000 Ca++
-        log_k           -3.0746
-	-delta_H	-191.982	kJ/mol	# Calculated enthalpy of reaction	Hydroxylapatite
-#	Enthalpy of formation:	-6685.52 kJ/mol
-        -analytic -8.5221e+002 -2.9430e-001 2.8125e+004 3.4044e+002 4.3911e+002
-#       -Range:  0-300
-
-Hydrozincite
-        Zn5(OH)6(CO3)2 +8.0000 H+  =  + 2.0000 HCO3- + 5.0000 Zn++ + 6.0000 H2O
-        log_k           30.3076
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Hydrozincite
-#	Enthalpy of formation:	0 kcal/mol
-
-I2
-       I2 +1.0000 H2O  =  + 0.5000 O2 + 2.0000 H+ + 2.0000 I-
-        log_k           -24.8084
-	-delta_H	165.967	kJ/mol	# Calculated enthalpy of reaction	I2
-#	Enthalpy of formation:	0 kJ/mol
-        -analytic -1.7135e+002 -6.2810e-002 -4.7225e+003 7.3181e+001 -7.3640e+001
-#       -Range:  0-300
-
-Ice
-        H2O  =  + 1.0000 H2O
-        log_k           0.1387
-	-delta_H	6.74879	kJ/mol	# Calculated enthalpy of reaction	Ice
-#	Enthalpy of formation:	-69.93 kcal/mol
-        -analytic -2.3260e+001 4.7948e-004 7.7351e+002 8.3499e+000 1.3143e+001
-#       -Range:  0-200
-
-Illite
-        K0.6Mg0.25Al1.8Al0.5Si3.5O10(OH)2 +8.0000 H+  =  + 0.2500 Mg++ + 0.6000 K+ + 2.3000 Al+++ + 3.5000 SiO2 + 5.0000 H2O
-        log_k           9.0260
-	-delta_H	-171.764	kJ/mol	# Calculated enthalpy of reaction	Illite
-#	Enthalpy of formation:	-1394.71 kcal/mol
-        -analytic 2.6069e+001 -1.2553e-003 1.3670e+004 -2.0232e+001 -1.1204e+006
-#       -Range:  0-300
-
-Ilmenite
-        FeTiO3 +2.0000 H+ +1.0000 H2O  =  + 1.0000 Fe++ + 1.0000 Ti(OH)4
-        log_k           0.9046
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Ilmenite
-#	Enthalpy of formation:	-1236.65 kJ/mol
-
-In
-       In +3.0000 H+ +0.7500 O2  =  + 1.0000 In+++ + 1.5000 H2O
-        log_k           81.6548
-	-delta_H	-524.257	kJ/mol	# Calculated enthalpy of reaction	In
-#	Enthalpy of formation:	0 kJ/mol
-        -analytic -1.1773e+002 -3.7657e-002 3.1802e+004 4.2438e+001 -9.6348e+004
-#       -Range:  0-300
-
-Jadeite
-        NaAl(SiO3)2 +4.0000 H+  =  + 1.0000 Al+++ + 1.0000 Na+ + 2.0000 H2O + 2.0000 SiO2
-        log_k           8.3888
-	-delta_H	-84.4415	kJ/mol	# Calculated enthalpy of reaction	Jadeite
-#	Enthalpy of formation:	-722.116 kcal/mol
-        -analytic 1.5934e+000 5.0757e-003 9.5602e+003 -7.0164e+000 -8.4454e+005
-#       -Range:  0-300
-
-Jarosite
-        KFe3(SO4)2(OH)6 +6.0000 H+  =  + 1.0000 K+ + 2.0000 SO4-- + 3.0000 Fe+++ + 6.0000 H2O
-        log_k           -9.3706
-	-delta_H	-191.343	kJ/mol	# Calculated enthalpy of reaction	Jarosite
-#	Enthalpy of formation:	-894.79 kcal/mol
-        -analytic -1.0813e+002 -5.0381e-002 9.6893e+003 3.2832e+001 1.6457e+002
-#       -Range:  0-200
-
-Jarosite-Na
-        NaFe3(SO4)2(OH)6 +6.0000 H+  =  + 1.0000 Na+ + 2.0000 SO4-- + 3.0000 Fe+++ + 6.0000 H2O
-        log_k           -5.4482
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Jarosite-Na
-#	Enthalpy of formation:	0 kcal/mol
-
-K
-       K +1.0000 H+ +0.2500 O2  =  + 0.5000 H2O + 1.0000 K+
-        log_k           70.9861
-	-delta_H	-392.055	kJ/mol	# Calculated enthalpy of reaction	K
-#	Enthalpy of formation:	0 kJ/mol
-        -analytic -3.1102e+001 -1.0003e-002 2.1338e+004 1.3534e+001 3.3296e+002
-#       -Range:  0-300
-
-K-Feldspar
-        KAlSi3O8 +4.0000 H+  =  + 1.0000 Al+++ + 1.0000 K+ + 2.0000 H2O + 3.0000 SiO2
-        log_k           -0.2753
-	-delta_H	-23.9408	kJ/mol	# Calculated enthalpy of reaction	K-Feldspar
-#	Enthalpy of formation:	-949.188 kcal/mol
-        -analytic -1.0684e+000 1.3111e-002 1.1671e+004 -9.9129e+000 -1.5855e+006
-#       -Range:  0-300
-
-K2CO3:1.5H2O
-       K2CO3:1.5H2O +1.0000 H+  =  + 1.0000 HCO3- + 1.5000 H2O + 2.0000 K+
-        log_k           13.3785
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	K2CO3:1.5H2O
-#	Enthalpy of formation:	0 kcal/mol
-
-K2O
-       K2O +2.0000 H+  =  + 1.0000 H2O + 2.0000 K+
-        log_k           84.0405
-	-delta_H	-427.006	kJ/mol	# Calculated enthalpy of reaction	K2O
-#	Enthalpy of formation:	-86.8 kcal/mol
-        -analytic -1.8283e+001 -5.2255e-003 2.3184e+004 1.0553e+001 3.6177e+002
-#       -Range:  0-300
-
-K2Se
-       K2Se  =  + 1.0000 Se-- + 2.0000 K+
-        log_k           11.2925
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	K2Se
-#	Enthalpy of formation:	-92 kcal/mol
-        -analytic 1.8182e+001 7.8828e-003 2.6345e+003 -7.3075e+000 4.4732e+001
-#       -Range:  0-200
-
-K2UO4
-       K2UO4 +4.0000 H+  =  + 1.0000 UO2++ + 2.0000 H2O + 2.0000 K+
-        log_k           33.8714
-	-delta_H	-174.316	kJ/mol	# Calculated enthalpy of reaction	K2UO4
-#	Enthalpy of formation:	-1920.7 kJ/mol
-        -analytic -7.0905e+001 -2.5680e-003 1.2244e+004 2.6056e+001 2.0794e+002
-#       -Range:  0-200
-
-K3H(SO4)2
-       K3H(SO4)2  =  + 1.0000 H+ + 2.0000 SO4-- + 3.0000 K+
-        log_k           -3.6233
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	K3H(SO4)2
-#	Enthalpy of formation:	0 kcal/mol
-
-K8H4(CO3)6:3H2O
-       K8H4(CO3)6:3H2O +2.0000 H+  =  + 3.0000 H2O + 6.0000 HCO3- + 8.0000 K+
-        log_k           27.7099
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	K8H4(CO3)6:3H2O
-#	Enthalpy of formation:	0 kcal/mol
-
-KAl(SO4)2
-       KAl(SO4)2  =  + 1.0000 Al+++ + 1.0000 K+ + 2.0000 SO4--
-        log_k           3.3647
-	-delta_H	-139.485	kJ/mol	# Calculated enthalpy of reaction	KAl(SO4)2
-#	Enthalpy of formation:	-2470.29 kJ/mol
-        -analytic -4.2785e+002 -1.6303e-001 1.5311e+004 1.7312e+002 2.3904e+002
-#       -Range:  0-300
-
-KBr
-       KBr  =  + 1.0000 Br- + 1.0000 K+
-        log_k           1.0691
-	-delta_H	20.125	kJ/mol	# Calculated enthalpy of reaction	KBr
-#	Enthalpy of formation:	-393.798 kJ/mol
-        -analytic -7.3164e+001 -3.1240e-002 4.8140e+002 3.3104e+001 7.5336e+000
-#       -Range:  0-300
-
-KMgCl3
-       KMgCl3  =  + 1.0000 K+ + 1.0000 Mg++ + 3.0000 Cl-
-        log_k           21.2618
-	-delta_H	-132.768	kJ/mol	# Calculated enthalpy of reaction	KMgCl3
-#	Enthalpy of formation:	-1086.6 kJ/mol
-        -analytic -8.4641e+000 -3.2688e-002 5.1496e+003 8.9652e+000 8.7450e+001
-#       -Range:  0-200
-
-KMgCl3:2H2O
-       KMgCl3:2H2O  =  + 1.0000 K+ + 1.0000 Mg++ + 2.0000 H2O + 3.0000 Cl-
-        log_k           13.9755
-	-delta_H	-76.8449	kJ/mol	# Calculated enthalpy of reaction	KMgCl3:2H2O
-#	Enthalpy of formation:	-1714.2 kJ/mol
-        -analytic -5.9982e+001 -3.3015e-002 4.6174e+003 2.7602e+001 7.8431e+001
-#       -Range:  0-200
-
-KNaCO3:6H2O
-       KNaCO3:6H2O +1.0000 H+  =  + 1.0000 HCO3- + 1.0000 K+ + 1.0000 Na+ + 6.0000 H2O
-        log_k           10.2593
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	KNaCO3:6H2O
-#	Enthalpy of formation:	0 kcal/mol
-
-KTcO4
-       KTcO4  =  + 1.0000 K+ + 1.0000 TcO4-
-        log_k           -2.2667
-	-delta_H	53.2363	kJ/mol	# Calculated enthalpy of reaction	KTcO4
-#	Enthalpy of formation:	-1021.67 kJ/mol
-        -analytic 1.8058e+001 -8.4795e-004 -2.3985e+003 -4.1788e+000 -1.5029e+005
-#       -Range:  0-300
-
-KUO2AsO4
-       KUO2AsO4 +2.0000 H+  =  + 1.0000 H2AsO4- + 1.0000 K+ + 1.0000 UO2++
-        log_k           -4.1741
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	KUO2AsO4
-#	Enthalpy of formation:	0 kcal/mol
-
-Kainite
-        KMgClSO4:3H2O  =  + 1.0000 Cl- + 1.0000 K+ + 1.0000 Mg++ + 1.0000 SO4-- + 3.0000 H2O
-        log_k           -0.3114
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Kainite
-#	Enthalpy of formation:	0 kcal/mol
-
-Kalicinite
-        KHCO3  =  + 1.0000 HCO3- + 1.0000 K+
-        log_k           0.2837
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Kalicinite
-#	Enthalpy of formation:	0 kcal/mol
-
-Kalsilite
-        KAlSiO4 +4.0000 H+  =  + 1.0000 Al+++ + 1.0000 K+ + 1.0000 SiO2 + 2.0000 H2O
-        log_k           10.8987
-	-delta_H	-108.583	kJ/mol	# Calculated enthalpy of reaction	Kalsilite
-#	Enthalpy of formation:	-509.408 kcal/mol
-        -analytic -6.7595e+000 -7.4301e-003 6.5380e+003 1.8999e-001 -2.2880e+005
-#       -Range:  0-300
-
-Kaolinite
-        Al2Si2O5(OH)4 +6.0000 H+  =  + 2.0000 Al+++ + 2.0000 SiO2 + 5.0000 H2O
-        log_k           6.8101
-	-delta_H	-151.779	kJ/mol	# Calculated enthalpy of reaction	Kaolinite
-#	Enthalpy of formation:	-982.221 kcal/mol
-        -analytic 1.6835e+001 -7.8939e-003 7.7636e+003 -1.2190e+001 -3.2354e+005
-#       -Range:  0-300
-
-Karelianite
-        V2O3 +6.0000 H+  =  + 2.0000 V+++ + 3.0000 H2O
-        log_k           9.9424
-	-delta_H	-160.615	kJ/mol	# Calculated enthalpy of reaction	Karelianite
-#	Enthalpy of formation:	-1218.98 kJ/mol
-        -analytic -2.7961e+001 -7.1499e-003 6.7749e+003 5.8146e+000 2.6039e+005
-#       -Range:  0-300
-
-Kasolite
-        Pb(UO2)SiO4:H2O +4.0000 H+  =  + 1.0000 Pb++ + 1.0000 SiO2 + 1.0000 UO2++ + 3.0000 H2O
-        log_k           7.2524
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Kasolite
-#	Enthalpy of formation:	0 kcal/mol
-
-Katoite
-        Ca3Al2H12O12 +12.0000 H+  =  + 2.0000 Al+++ + 3.0000 Ca++ + 12.0000 H2O
-        log_k           78.9437
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Katoite
-#	Enthalpy of formation:	0 kcal/mol
-
-Kieserite
-        MgSO4:H2O  =  + 1.0000 H2O + 1.0000 Mg++ + 1.0000 SO4--
-        log_k           -0.2670
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Kieserite
-#	Enthalpy of formation:	0 kcal/mol
-
-Klockmannite
-        CuSe  =  + 1.0000 Cu++ + 1.0000 Se--
-        log_k           -41.6172
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Klockmannite
-#	Enthalpy of formation:	-10 kcal/mol
-        -analytic -2.3021e+001 -2.1458e-003 -8.5938e+003 4.3900e+000 -1.4593e+002
-#       -Range:  0-200
-
-Krutaite
-        CuSe2 +1.0000 H2O  =  + 0.5000 O2 + 1.0000 Cu++ + 2.0000 H+ + 2.0000 Se--
-        log_k           -107.6901
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Krutaite
-#	Enthalpy of formation:	-11.5 kcal/mol
-        -analytic -3.7735e+001 -8.7548e-004 -2.6352e+004 7.5528e+000 -4.4749e+002
-#       -Range:  0-200
-
-Kyanite
-        Al2SiO5 +6.0000 H+  =  + 1.0000 SiO2 + 2.0000 Al+++ + 3.0000 H2O
-        log_k           15.6740
-	-delta_H	-230.919	kJ/mol	# Calculated enthalpy of reaction	Kyanite
-#	Enthalpy of formation:	-616.897 kcal/mol
-        -analytic -7.3335e+001 -3.2853e-002 1.2166e+004 2.3412e+001 1.8986e+002
-#       -Range:  0-300
-
-La
-       La +3.0000 H+ +0.7500 O2  =  + 1.0000 La+++ + 1.5000 H2O
-        log_k           184.7155
-	-delta_H	-1129.26	kJ/mol	# Calculated enthalpy of reaction	La
-#	Enthalpy of formation:	0 kJ/mol
-        -analytic -5.9508e+001 -2.7578e-002 5.9327e+004 2.1589e+001 9.2577e+002
-#       -Range:  0-300
-
-La(OH)3
-       La(OH)3 +3.0000 H+  =  + 1.0000 La+++ + 3.0000 H2O
-        log_k           20.2852
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	La(OH)3
-#	Enthalpy of formation:	0 kcal/mol
-
-La(OH)3(am)
-       La(OH)3 +3.0000 H+  =  + 1.0000 La+++ + 3.0000 H2O
-        log_k           23.4852
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	La(OH)3(am)
-#	Enthalpy of formation:	0 kcal/mol
-
-La2(CO3)3:8H2O
-       La2(CO3)3:8H2O +3.0000 H+  =  + 2.0000 La+++ + 3.0000 HCO3- + 8.0000 H2O
-        log_k           -4.3136
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	La2(CO3)3:8H2O
-#	Enthalpy of formation:	0 kcal/mol
-
-La2O3
-       La2O3 +6.0000 H+  =  + 2.0000 La+++ + 3.0000 H2O
-        log_k           66.2000
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	La2O3
-#	Enthalpy of formation:	0 kcal/mol
-
-LaCl3
-       LaCl3  =  + 1.0000 La+++ + 3.0000 Cl-
-        log_k           14.4000
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	LaCl3
-#	Enthalpy of formation:	0 kcal/mol
-
-LaCl3:7H2O
-       LaCl3:7H2O  =  + 1.0000 La+++ + 3.0000 Cl- + 7.0000 H2O
-        log_k           4.7000
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	LaCl3:7H2O
-#	Enthalpy of formation:	0 kcal/mol
-
-LaF3:.5H2O
-       LaF3:.5H2O  =  + 0.5000 H2O + 1.0000 La+++ + 3.0000 F-
-        log_k           -18.7000
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	LaF3:.5H2O
-#	Enthalpy of formation:	0 kcal/mol
-
-LaPO4:10H2O
-       LaPO4:10H2O +1.0000 H+  =  + 1.0000 HPO4-- + 1.0000 La+++ + 10.0000 H2O
-        log_k           -12.3782
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	LaPO4:10H2O
-#	Enthalpy of formation:	0 kcal/mol
-
-Lammerite
-        Cu3(AsO4)2 +4.0000 H+  =  + 2.0000 H2AsO4- + 3.0000 Cu++
-        log_k           1.5542
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Lammerite
-#	Enthalpy of formation:	0 kcal/mol
-Lanarkite
-        Pb2(SO4)O +2.0000 H+  =  + 1.0000 H2O + 1.0000 SO4-- + 2.0000 Pb++
-        log_k           -0.4692
-	-delta_H	-22.014	kJ/mol	# Calculated enthalpy of reaction	Lanarkite
-#	Enthalpy of formation:	-1171.59 kJ/mol
-        -analytic 5.1071e+000 -1.6655e-002 0.0000e+000 0.0000e+000 -5.5660e+004
-#       -Range:  0-200
-
-Lansfordite
-        MgCO3:5H2O +1.0000 H+  =  + 1.0000 HCO3- + 1.0000 Mg++ + 5.0000 H2O
-        log_k           4.8409
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Lansfordite
-#	Enthalpy of formation:	0 kcal/mol
-
-Larnite
-        Ca2SiO4 +4.0000 H+  =  + 1.0000 SiO2 + 2.0000 Ca++ + 2.0000 H2O
-        log_k           38.4665
-	-delta_H	-227.061	kJ/mol	# Calculated enthalpy of reaction	Larnite
-#	Enthalpy of formation:	-551.74 kcal/mol
-        -analytic 2.6900e+001 -2.1833e-003 1.0900e+004 -9.5257e+000 -7.2537e+004
-#       -Range:  0-300
-
-Laumontite
-        CaAl2Si4O12:4H2O +8.0000 H+  =  + 1.0000 Ca++ + 2.0000 Al+++ + 4.0000 SiO2 + 8.0000 H2O
-        log_k           13.6667
-	-delta_H	-184.657	kJ/mol	# Calculated enthalpy of reaction	Laumontite
-#	Enthalpy of formation:	-1728.66 kcal/mol
-        -analytic 1.1904e+000 8.1763e-003 1.9005e+004 -1.4561e+001 -1.5851e+006
-#       -Range:  0-300
-
-Laurite
-        RuS2  =  + 1.0000 Ru++ + 1.0000 S2--
-        log_k           -73.2649
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Laurite
-#	Enthalpy of formation:	-199.586 kJ/mol
-
-Lawrencite
-        FeCl2  =  + 1.0000 Fe++ + 2.0000 Cl-
-        log_k           9.0945
-	-delta_H	-84.7665	kJ/mol	# Calculated enthalpy of reaction	Lawrencite
-#	Enthalpy of formation:	-341.65 kJ/mol
-        -analytic -2.2798e+002 -8.1819e-002 9.2620e+003 9.3097e+001 1.4459e+002
-#       -Range:  0-300
-
-Lawsonite
-        CaAl2Si2O7(OH)2:H2O +8.0000 H+  =  + 1.0000 Ca++ + 2.0000 Al+++ + 2.0000 SiO2 + 6.0000 H2O
-        log_k           22.2132
-	-delta_H	-244.806	kJ/mol	# Calculated enthalpy of reaction	Lawsonite
-#	Enthalpy of formation:	-1158.1 kcal/mol
-        -analytic 1.3995e+001 -1.7668e-002 1.0119e+004 -8.3100e+000 1.5789e+002
-#       -Range:  0-300
-
-Leonite
-        K2Mg(SO4)2:4H2O  =  + 1.0000 Mg++ + 2.0000 K+ + 2.0000 SO4-- + 4.0000 H2O
-        log_k           -4.1123
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Leonite
-#	Enthalpy of formation:	0 kcal/mol
-
-Li
-       Li +1.0000 H+ +0.2500 O2  =  + 0.5000 H2O + 1.0000 Li+
-        log_k           72.7622
-	-delta_H	-418.339	kJ/mol	# Calculated enthalpy of reaction	Li
-#	Enthalpy of formation:	0 kJ/mol
-        -analytic -1.0227e+002 -1.8118e-002 2.6262e+004 3.8056e+001 -1.6166e+005
-#       -Range:  0-300
-
-Li2Se
-       Li2Se +1.5000 O2  =  + 1.0000 SeO3-- + 2.0000 Li+
-        log_k           102.8341
-	-delta_H	-646.236	kJ/mol	# Calculated enthalpy of reaction	Li2Se
-#	Enthalpy of formation:	-96 kcal/mol
-        -analytic 1.1933e+002 -6.9663e-003 2.7509e+004 -4.3124e+001 4.6710e+002
-#       -Range:  0-200
-
-Li2UO4
-       Li2UO4 +4.0000 H+  =  + 1.0000 UO2++ + 2.0000 H2O + 2.0000 Li+
-        log_k           27.8421
-	-delta_H	-179.384	kJ/mol	# Calculated enthalpy of reaction	Li2UO4
-#	Enthalpy of formation:	-1968.2 kJ/mol
-        -analytic -1.4470e+002 -1.2024e-002 1.4899e+004 5.0984e+001 2.5306e+002
-#       -Range:  0-200
-
-LiUO2AsO4
-       LiUO2AsO4 +2.0000 H+  =  + 1.0000 H2AsO4- + 1.0000 Li+ + 1.0000 UO2++
-        log_k           -0.7862
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	LiUO2AsO4
-#	Enthalpy of formation:	0 kcal/mol
-
-Lime
-        CaO +2.0000 H+  =  + 1.0000 Ca++ + 1.0000 H2O
-        log_k           32.5761
-	-delta_H	-193.832	kJ/mol	# Calculated enthalpy of reaction	Lime
-#	Enthalpy of formation:	-151.79 kcal/mol
-        -analytic -7.2686e+001 -1.7654e-002 1.2199e+004 2.8128e+001 1.9037e+002
-#       -Range:  0-300
-
-Linnaeite
-        Co3S4 +4.0000 H+  =  + 1.0000 Co++ + 2.0000 Co+++ + 4.0000 HS-
-        log_k           -106.9017
-	-delta_H	420.534	kJ/mol	# Calculated enthalpy of reaction	Linnaeite
-#	Enthalpy of formation:	-85.81 kcal/mol
-        -analytic -6.0034e+002 -2.0179e-001 -9.2145e+003 2.3618e+002 -1.4361e+002
-#       -Range:  0-300
-
-Litharge
-        PbO +2.0000 H+  =  + 1.0000 H2O + 1.0000 Pb++
-        log_k           12.6388
-	-delta_H	-65.9118	kJ/mol	# Calculated enthalpy of reaction	Litharge
-#	Enthalpy of formation:	-219.006 kJ/mol
-        -analytic -1.8683e+001 -2.0211e-003 4.1876e+003 7.2239e+000 7.1118e+001
-#       -Range:  0-200
-
-Lopezite
-        K2Cr2O7 +1.0000 H2O  =  + 2.0000 CrO4-- + 2.0000 H+ + 2.0000 K+
-        log_k           -17.4366
-	-delta_H	81.9227	kJ/mol	# Calculated enthalpy of reaction	Lopezite
-#	Enthalpy of formation:	-493.003 kcal/mol
-        -analytic 7.8359e+001 -2.2908e-002 -9.3812e+003 -2.3245e+001 -1.5933e+002
-#       -Range:  0-200
-
-Lu
-       Lu +3.0000 H+ +0.7500 O2  =  + 1.0000 Lu+++ + 1.5000 H2O
-        log_k           181.3437
-	-delta_H	-1122.15	kJ/mol	# Calculated enthalpy of reaction	Lu
-#	Enthalpy of formation:	0 kJ/mol
-        -analytic -6.8950e+001 -2.8643e-002 5.9209e+004 2.4332e+001 9.2392e+002
-#       -Range:  0-300
-
-Lu(OH)3
-       Lu(OH)3 +3.0000 H+  =  + 1.0000 Lu+++ + 3.0000 H2O
-        log_k           14.4852
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Lu(OH)3
-#	Enthalpy of formation:	0 kcal/mol
-
-Lu(OH)3(am)
-       Lu(OH)3 +3.0000 H+  =  + 1.0000 Lu+++ + 3.0000 H2O
-        log_k           18.9852
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Lu(OH)3(am)
-#	Enthalpy of formation:	0 kcal/mol
-
-Lu2(CO3)3
-       Lu2(CO3)3 +3.0000 H+  =  + 2.0000 Lu+++ + 3.0000 HCO3-
-        log_k           -2.0136
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Lu2(CO3)3
-#	Enthalpy of formation:	0 kcal/mol
-
-Lu2O3
-       Lu2O3 +6.0000 H+  =  + 2.0000 Lu+++ + 3.0000 H2O
-        log_k           45.0000
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Lu2O3
-#	Enthalpy of formation:	0 kcal/mol
-
-LuF3:.5H2O
-       LuF3:.5H2O  =  + 0.5000 H2O + 1.0000 Lu+++ + 3.0000 F-
-        log_k           -15.9000
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	LuF3:.5H2O
-#	Enthalpy of formation:	0 kcal/mol
-
-LuPO4:10H2O
-       LuPO4:10H2O +1.0000 H+  =  + 1.0000 HPO4-- + 1.0000 Lu+++ + 10.0000 H2O
-        log_k           -11.6782
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	LuPO4:10H2O
-#	Enthalpy of formation:	0 kcal/mol
-
-Magnesiochromite
-        MgCr2O4 +8.0000 H+  =  + 1.0000 Mg++ + 2.0000 Cr+++ + 4.0000 H2O
-        log_k           21.6927
-	-delta_H	-302.689	kJ/mol	# Calculated enthalpy of reaction	Magnesiochromite
-#	Enthalpy of formation:	-1783.6 kJ/mol
-        -analytic -1.7376e+002 -8.7429e-003 2.1600e+004 5.0762e+001 3.6685e+002
-#       -Range:  0-200
-
-Magnesite
-        MgCO3 +1.0000 H+  =  + 1.0000 HCO3- + 1.0000 Mg++
-        log_k           2.2936
-	-delta_H	-44.4968	kJ/mol	# Calculated enthalpy of reaction	Magnesite
-#	Enthalpy of formation:	-265.63 kcal/mol
-        -analytic -1.6665e+002 -4.9469e-002 6.4344e+003 6.5506e+001 1.0045e+002
-#       -Range:  0-300
-
-Magnetite
-        Fe3O4 +8.0000 H+  =  + 1.0000 Fe++ + 2.0000 Fe+++ + 4.0000 H2O
-        log_k           10.4724
-	-delta_H	-216.597	kJ/mol	# Calculated enthalpy of reaction	Magnetite
-#	Enthalpy of formation:	-267.25 kcal/mol
-        -analytic -3.0510e+002 -7.9919e-002 1.8709e+004 1.1178e+002 2.9203e+002
-#       -Range:  0-300
-
-Malachite
-        Cu2CO3(OH)2 +3.0000 H+  =  + 1.0000 HCO3- + 2.0000 Cu++ + 2.0000 H2O
-        log_k           5.9399
-	-delta_H	-76.2827	kJ/mol	# Calculated enthalpy of reaction	Malachite
-#	Enthalpy of formation:	-251.9 kcal/mol
-        -analytic -2.7189e+002 -6.9454e-002 1.1451e+004 1.0511e+002 1.7877e+002
-#       -Range:  0-300
-
-Manganite
-        MnO(OH) +3.0000 H+  =  + 1.0000 Mn+++ + 2.0000 H2O
-        log_k           -0.1646
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Manganite
-#	Enthalpy of formation:	0 kcal/mol
-
-Manganosite
-        MnO +2.0000 H+  =  + 1.0000 H2O + 1.0000 Mn++
-        log_k           17.9240
-	-delta_H	-121.215	kJ/mol	# Calculated enthalpy of reaction	Manganosite
-#	Enthalpy of formation:	-92.07 kcal/mol
-        -analytic -8.4114e+001 -1.8490e-002 8.7792e+003 3.1561e+001 1.3702e+002
-#       -Range:  0-300
-
-Margarite
-        CaAl4Si2O10(OH)2 +14.0000 H+  =  + 1.0000 Ca++ + 2.0000 SiO2 + 4.0000 Al+++ + 8.0000 H2O
-        log_k           41.0658
-	-delta_H	-522.192	kJ/mol	# Calculated enthalpy of reaction	Margarite
-#	Enthalpy of formation:	-1485.8 kcal/mol
-        -analytic -2.3138e+002 -8.2788e-002 3.0154e+004 7.9148e+001 4.7060e+002
-#       -Range:  0-300
-
-Massicot
-        PbO +2.0000 H+  =  + 1.0000 H2O + 1.0000 Pb++
-        log_k           12.8210
-	-delta_H	-67.6078	kJ/mol	# Calculated enthalpy of reaction	Massicot
-#	Enthalpy of formation:	-217.31 kJ/mol
-        -analytic -1.8738e+001 -2.0125e-003 4.2739e+003 7.2018e+000 7.2584e+001
-#       -Range:  0-200
-
-Matlockite
-        PbFCl  =  + 1.0000 Cl- + 1.0000 F- + 1.0000 Pb++
-        log_k           -9.4300
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Matlockite
-#	Enthalpy of formation:	0 kcal/mol
-
-Maximum_Microcline
-        KAlSi3O8 +4.0000 H+  =  + 1.0000 Al+++ + 1.0000 K+ + 2.0000 H2O + 3.0000 SiO2
-        log_k           -0.2753
-	-delta_H	-23.9408	kJ/mol	# Calculated enthalpy of reaction	Maximum_Microcline
-#	Enthalpy of formation:	-949.188 kcal/mol
-        -analytic -9.4387e+000 1.3561e-002 1.2656e+004 -7.4925e+000 -1.6795e+006
-#       -Range:  0-300
-
-Mayenite
-        Ca12Al14O33 +66.0000 H+  =  + 12.0000 Ca++ + 14.0000 Al+++ + 33.0000 H2O
-        log_k           494.2199
-	-delta_H	-4056.77	kJ/mol	# Calculated enthalpy of reaction	Mayenite
-#	Enthalpy of formation:	-4644 kcal/mol
-        -analytic -1.4778e+003 -2.9898e-001 2.4918e+005 4.9518e+002 4.2319e+003
-#       -Range:  0-200
-
-Melanterite
-        FeSO4:7H2O  =  + 1.0000 Fe++ + 1.0000 SO4-- + 7.0000 H2O
-        log_k           -2.3490
-	-delta_H	11.7509	kJ/mol	# Calculated enthalpy of reaction	Melanterite
-#	Enthalpy of formation:	-3014.48 kJ/mol
-        -analytic -2.6230e+002 -7.2469e-002 6.5854e+003 1.0484e+002 1.0284e+002
-#       -Range:  0-300
-
-Mercallite
-        KHSO4  =  + 1.0000 H+ + 1.0000 K+ + 1.0000 SO4--
-        log_k           -1.4389
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Mercallite
-#	Enthalpy of formation:	0 kcal/mol
-
-Merwinite
-        MgCa3(SiO4)2 +8.0000 H+  =  + 1.0000 Mg++ + 2.0000 SiO2 + 3.0000 Ca++ + 4.0000 H2O
-        log_k           68.5140
-	-delta_H	-430.069	kJ/mol	# Calculated enthalpy of reaction	Merwinite
-#	Enthalpy of formation:	-1090.8 kcal/mol
-        -analytic -2.2524e+002 -4.2525e-002 3.5619e+004 7.9984e+001 -9.8259e+005
-#       -Range:  0-300
-
-Mesolite
-        Na.676Ca.657Al1.99Si3.01O10:2.647H2O +7.9600 H+  =  + 0.6570 Ca++ + 0.6760 Na+ + 1.9900 Al+++ + 3.0100 SiO2 + 6.6270 H2O
-        log_k           13.6191
-	-delta_H	-179.744	kJ/mol	# Calculated enthalpy of reaction	Mesolite
-#	Enthalpy of formation:	-5947.05 kJ/mol
-        -analytic 7.1993e+000 5.9356e-003 1.4717e+004 -1.3627e+001 -9.8863e+005
-#       -Range:  0-300
-
-Metacinnabar
-        HgS +1.0000 H+  =  + 1.0000 HS- + 1.0000 Hg++
-        log_k           -38.5979
-	-delta_H	203.426	kJ/mol	# Calculated enthalpy of reaction	Metacinnabar
-#	Enthalpy of formation:	-11.8 kcal/mol
-        -analytic -1.5399e+002 -4.6740e-002 -6.7875e+003 6.1456e+001 -1.0587e+002
-#       -Range:  0-300
-
-Mg
-       Mg +2.0000 H+ +0.5000 O2  =  + 1.0000 H2O + 1.0000 Mg++
-        log_k           122.5365
-	-delta_H	-745.731	kJ/mol	# Calculated enthalpy of reaction	Mg
-#	Enthalpy of formation:	0 kJ/mol
-        -analytic -6.5988e+001 -1.9356e-002 4.0318e+004 2.3862e+001 6.2914e+002
-#       -Range:  0-300
-
-Mg1.25SO4(OH)0.5:0.5H2O
-       Mg1.25SO4(OH)0.5:0.5H2O +0.5000 H+  =  + 1.0000 H2O + 1.0000 SO4-- + 1.2500 Mg++
-        log_k           5.2600
-	-delta_H	-97.1054	kJ/mol	# Calculated enthalpy of reaction	Mg1.25SO4(OH)0.5:0.5H2O
-#	Enthalpy of formation:	-401.717 kcal/mol
-        -analytic -2.6791e+002 -8.7078e-002 1.1090e+004 1.0583e+002 1.7312e+002
-#       -Range:  0-300
-
-Mg1.5SO4(OH)
-       Mg1.5SO4(OH) +1.0000 H+  =  + 1.0000 H2O + 1.0000 SO4-- + 1.5000 Mg++
-        log_k           9.2551
-	-delta_H	-125.832	kJ/mol	# Calculated enthalpy of reaction	Mg1.5SO4(OH)
-#	Enthalpy of formation:	-422.693 kcal/mol
-        -analytic -2.8698e+002 -9.1970e-002 1.3088e+004 1.1304e+002 2.0432e+002
-#       -Range:  0-300
-
-Mg2V2O7
-       Mg2V2O7 +1.0000 H2O  =  + 2.0000 H+ + 2.0000 Mg++ + 2.0000 VO4---
-        log_k           -30.9025
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Mg2V2O7
-#	Enthalpy of formation:	-2836.23 kJ/mol
-
-MgBr2
-       MgBr2  =  + 1.0000 Mg++ + 2.0000 Br-
-        log_k           28.5302
-	-delta_H	-190.15	kJ/mol	# Calculated enthalpy of reaction	MgBr2
-#	Enthalpy of formation:	-124 kcal/mol
-        -analytic -2.1245e+002 -7.6168e-002 1.4466e+004 8.6940e+001 2.2579e+002
-#       -Range:  0-300
-
-MgBr2:6H2O
-       MgBr2:6H2O  =  + 1.0000 Mg++ + 2.0000 Br- + 6.0000 H2O
-        log_k           5.1656
-	-delta_H	-14.2682	kJ/mol	# Calculated enthalpy of reaction	MgBr2:6H2O
-#	Enthalpy of formation:	-2409.73 kJ/mol
-        -analytic -1.3559e+002 -1.6479e-002 5.8571e+003 5.0924e+001 9.9508e+001
-#       -Range:  0-200
-
-MgCl2:2H2O
-       MgCl2:2H2O  =  + 1.0000 Mg++ + 2.0000 Cl- + 2.0000 H2O
-        log_k           12.7763
-	-delta_H	-92.0895	kJ/mol	# Calculated enthalpy of reaction	MgCl2:2H2O
-#	Enthalpy of formation:	-1279.71 kJ/mol
-        -analytic -2.5409e+002 -8.1413e-002 1.0941e+004 1.0281e+002 1.7080e+002
-#       -Range:  0-300
-
-MgCl2:4H2O
-       MgCl2:4H2O  =  + 1.0000 Mg++ + 2.0000 Cl- + 4.0000 H2O
-        log_k           7.3581
-	-delta_H	-44.4602	kJ/mol	# Calculated enthalpy of reaction	MgCl2:4H2O
-#	Enthalpy of formation:	-1899.01 kJ/mol
-        -analytic -2.7604e+002 -8.1648e-002 9.5501e+003 1.1140e+002 1.4910e+002
-#       -Range:  0-300
-
-MgCl2:H2O
-       MgCl2:H2O  =  + 1.0000 H2O + 1.0000 Mg++ + 2.0000 Cl-
-        log_k           16.1187
-	-delta_H	-119.326	kJ/mol	# Calculated enthalpy of reaction	MgCl2:H2O
-#	Enthalpy of formation:	-966.631 kJ/mol
-        -analytic -2.4414e+002 -8.1310e-002 1.1862e+004 9.8878e+001 1.8516e+002
-#       -Range:  0-300
-
-MgOHCl
-       MgOHCl +1.0000 H+  =  + 1.0000 Cl- + 1.0000 H2O + 1.0000 Mg++
-        log_k           15.9138
-	-delta_H	-118.897	kJ/mol	# Calculated enthalpy of reaction	MgOHCl
-#	Enthalpy of formation:	-191.2 kcal/mol
-        -analytic -1.6614e+002 -4.9715e-002 1.0311e+004 6.5578e+001 1.6093e+002
-#       -Range:  0-300
-
-MgSO4
-       MgSO4  =  + 1.0000 Mg++ + 1.0000 SO4--
-        log_k           4.8781
-	-delta_H	-90.6421	kJ/mol	# Calculated enthalpy of reaction	MgSO4
-#	Enthalpy of formation:	-1284.92 kJ/mol
-        -analytic -2.2439e+002 -7.9688e-002 9.3058e+003 8.9622e+001 1.4527e+002
-#       -Range:  0-300
-
-MgSeO3
-       MgSeO3  =  + 1.0000 Mg++ + 1.0000 SeO3--
-        log_k           1.7191
-	-delta_H	-74.9647	kJ/mol	# Calculated enthalpy of reaction	MgSeO3
-#	Enthalpy of formation:	-215.15 kcal/mol
-        -analytic -2.2593e+002 -8.1045e-002 8.4609e+003 9.0278e+001 1.3209e+002
-#       -Range:  0-300
-
-MgSeO3:6H2O
-       MgSeO3:6H2O  =  + 1.0000 Mg++ + 1.0000 SeO3-- + 6.0000 H2O
-        log_k           -3.4222
-	-delta_H	11.7236	kJ/mol	# Calculated enthalpy of reaction	MgSeO3:6H2O
-#	Enthalpy of formation:	-645.771 kcal/mol
-        -analytic -1.2807e+002 -1.5418e-002 4.0565e+003 4.6728e+001 6.8929e+001
-#       -Range:  0-200
-
-MgUO4
-       MgUO4 +4.0000 H+  =  + 1.0000 Mg++ + 1.0000 UO2++ + 2.0000 H2O
-        log_k           23.0023
-	-delta_H	-199.336	kJ/mol	# Calculated enthalpy of reaction	MgUO4
-#	Enthalpy of formation:	-1857.3 kJ/mol
-        -analytic -9.9954e+001 -2.0142e-002 1.3078e+004 3.4386e+001 2.0410e+002
-#       -Range:  0-300
-
-MgV2O6
-       MgV2O6 +2.0000 H2O  =  + 1.0000 Mg++ + 2.0000 VO4--- + 4.0000 H+
-        log_k           -45.8458
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	MgV2O6
-#	Enthalpy of formation:	-2201.88 kJ/mol
-
-Millerite
-        NiS +1.0000 H+  =  + 1.0000 HS- + 1.0000 Ni++
-        log_k           -8.0345
-	-delta_H	12.089	kJ/mol	# Calculated enthalpy of reaction	Millerite
-#	Enthalpy of formation:	-82.171 kJ/mol
-        -analytic -1.4848e+002 -4.8834e-002 2.6981e+003 5.8976e+001 4.2145e+001
-#       -Range:  0-300
-
-Minium
-        Pb3O4 +8.0000 H+  =  + 1.0000 Pb++++ + 2.0000 Pb++ + 4.0000 H2O
-        log_k           16.2585
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Minium
-#	Enthalpy of formation:	-718.493 kJ/mol
-
-Minnesotaite
-        Fe3Si4O10(OH)2 +6.0000 H+  =  + 3.0000 Fe++ + 4.0000 H2O + 4.0000 SiO2
-        log_k           13.9805
-	-delta_H	-105.211	kJ/mol	# Calculated enthalpy of reaction	Minnesotaite
-#	Enthalpy of formation:	-1153.37 kcal/mol
-        -analytic -1.8812e+001 1.7261e-002 1.9804e+004 -6.4410e+000 -2.0433e+006
-#       -Range:  0-300
-
-Mirabilite
-        Na2SO4:10H2O  =  + 1.0000 SO4-- + 2.0000 Na+ + 10.0000 H2O
-        log_k           -1.1398
-	-delta_H	79.4128	kJ/mol	# Calculated enthalpy of reaction	Mirabilite
-#	Enthalpy of formation:	-4328 kJ/mol
-        -analytic -2.1877e+002 -3.6692e-003 5.9214e+003 8.0361e+001 1.0063e+002
-#       -Range:  0-200
-
-Misenite
-        K8H6(SO4)7  =  + 6.0000 H+ + 7.0000 SO4-- + 8.0000 K+
-        log_k           -11.0757
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Misenite
-#	Enthalpy of formation:	0 kcal/mol
-
-Mn
-       Mn +2.0000 H+ +0.5000 O2  =  + 1.0000 H2O + 1.0000 Mn++
-        log_k           82.9505
-	-delta_H	-500.369	kJ/mol	# Calculated enthalpy of reaction	Mn
-#	Enthalpy of formation:	0 kJ/mol
-        -analytic -6.5558e+001 -2.0429e-002 2.7571e+004 2.5098e+001 4.3024e+002
-#       -Range:  0-300
-
-Mn(OH)2(am)
-       Mn(OH)2 +2.0000 H+  =  + 1.0000 Mn++ + 2.0000 H2O
-        log_k           15.3102
-	-delta_H	-97.1779	kJ/mol	# Calculated enthalpy of reaction	Mn(OH)2(am)
-#	Enthalpy of formation:	-695.096 kJ/mol
-        -analytic -7.8518e+001 -7.5357e-003 8.0198e+003 2.7955e+001 1.3621e+002
-#       -Range:  0-200
-
-Mn(OH)3
-       Mn(OH)3 +3.0000 H+  =  + 1.0000 Mn+++ + 3.0000 H2O
-        log_k           6.3412
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Mn(OH)3
-#	Enthalpy of formation:	0 kcal/mol
-
-Mn3(PO4)2
-       Mn3(PO4)2 +2.0000 H+  =  + 2.0000 HPO4-- + 3.0000 Mn++
-        log_k           0.8167
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Mn3(PO4)2
-#	Enthalpy of formation:	0 kcal/mol
-
-MnCl2:2H2O
-       MnCl2:2H2O  =  + 1.0000 Mn++ + 2.0000 Cl- + 2.0000 H2O
-        log_k           4.0067
-	-delta_H	-34.4222	kJ/mol	# Calculated enthalpy of reaction	MnCl2:2H2O
-#	Enthalpy of formation:	-1092.01 kJ/mol
-        -analytic -6.2823e+001 -2.3959e-002 2.9931e+003 2.5834e+001 5.0850e+001
-#       -Range:  0-200
-
-MnCl2:4H2O
-       MnCl2:4H2O  =  + 1.0000 Mn++ + 2.0000 Cl- + 4.0000 H2O
-        log_k           2.7563
-	-delta_H	-10.7019	kJ/mol	# Calculated enthalpy of reaction	MnCl2:4H2O
-#	Enthalpy of formation:	-1687.41 kJ/mol
-        -analytic -1.1049e+002 -2.3376e-002 4.0458e+003 4.3097e+001 6.8742e+001
-#       -Range:  0-200
-
-MnCl2:H2O
-       MnCl2:H2O  =  + 1.0000 H2O + 1.0000 Mn++ + 2.0000 Cl-
-        log_k           5.5517
-	-delta_H	-50.8019	kJ/mol	# Calculated enthalpy of reaction	MnCl2:H2O
-#	Enthalpy of formation:	-789.793 kJ/mol
-        -analytic -4.5051e+001 -2.5923e-002 2.8739e+003 1.9674e+001 4.8818e+001
-#       -Range:  0-200
-
-MnHPO4
-       MnHPO4  =  + 1.0000 HPO4-- + 1.0000 Mn++
-        log_k           -12.9470
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	MnHPO4
-#	Enthalpy of formation:	0 kcal/mol
-
-MnO2(gamma)
-       MnO2  =  + 0.5000 Mn++ + 0.5000 MnO4--
-        log_k           -16.1261
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	MnO2(gamma)
-#	Enthalpy of formation:	0 kcal/mol
-
-MnSO4
-       MnSO4  =  + 1.0000 Mn++ + 1.0000 SO4--
-        log_k           2.6561
-	-delta_H	-64.8718	kJ/mol	# Calculated enthalpy of reaction	MnSO4
-#	Enthalpy of formation:	-1065.33 kJ/mol
-        -analytic -2.3088e+002 -8.2694e-002 8.1653e+003 9.3256e+001 1.2748e+002
-#       -Range:  0-300
-
-MnSe
-       MnSe  =  + 1.0000 Mn++ + 1.0000 Se--
-        log_k           -10.6848
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	MnSe
-#	Enthalpy of formation:	-37 kcal/mol
-        -analytic -5.9960e+001 -1.5963e-002 1.2813e+003 2.0095e+001 2.0010e+001
-#       -Range:  0-300
-
-MnSeO3
-       MnSeO3  =  + 1.0000 Mn++ + 1.0000 SeO3--
-        log_k           -7.2700
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	MnSeO3
-#	Enthalpy of formation:	0 kcal/mol
-
-MnSeO3:2H2O
-       MnSeO3:2H2O  =  + 1.0000 Mn++ + 1.0000 SeO3-- + 2.0000 H2O
-        log_k           -6.3219
-	-delta_H	14.0792	kJ/mol	# Calculated enthalpy of reaction	MnSeO3:2H2O
-#	Enthalpy of formation:	-314.423 kcal/mol
-        -analytic -4.3625e+001 -2.0426e-002 -2.5368e+002 1.7876e+001 -4.2927e+000
-#       -Range:  0-200
-
-MnV2O6
-       MnV2O6 +2.0000 H2O  =  + 1.0000 Mn++ + 2.0000 VO4--- + 4.0000 H+
-        log_k           -52.0751
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	MnV2O6
-#	Enthalpy of formation:	-447.9 kcal/mol
-
-Mo
-       Mo +1.5000 O2 +1.0000 H2O  =  + 1.0000 MoO4-- + 2.0000 H+
-        log_k           109.3230
-	-delta_H	-693.845	kJ/mol	# Calculated enthalpy of reaction	Mo
-#	Enthalpy of formation:	0 kJ/mol
-        -analytic -2.0021e+002 -8.3006e-002 4.1629e+004 8.0219e+001 -3.4570e+005
-#       -Range:  0-300
-
-MoSe2
-       MoSe2 +3.0000 H2O +0.5000 O2  =  + 1.0000 MoO4-- + 2.0000 Se-- + 6.0000 H+
-        log_k           -55.1079
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	MoSe2
-#	Enthalpy of formation:	-47 kcal/mol
-        -analytic 1.3882e+002 -1.8590e-003 -1.7231e+004 -5.4797e+001 -2.9265e+002
-#       -Range:  0-200
-
-Modderite
-        CoAs +3.0000 H+  =  + 1.0000 AsH3 + 1.0000 Co+++
-        log_k           -49.5512
-	-delta_H	189.016	kJ/mol	# Calculated enthalpy of reaction	Modderite
-#	Enthalpy of formation:	-12.208 kcal/mol
-
-Molysite
-        FeCl3  =  + 1.0000 Fe+++ + 3.0000 Cl-
-        log_k           13.5517
-	-delta_H	-151.579	kJ/mol	# Calculated enthalpy of reaction	Molysite
-#	Enthalpy of formation:	-399.24 kJ/mol
-        -analytic -3.1810e+002 -1.2357e-001 1.3860e+004 1.3010e+002 2.1637e+002
-#       -Range:  0-300
-
-Monohydrocalcite
-        CaCO3:H2O +1.0000 H+  =  + 1.0000 Ca++ + 1.0000 H2O + 1.0000 HCO3-
-        log_k           2.6824
-	-delta_H	-20.5648	kJ/mol	# Calculated enthalpy of reaction	Monohydrocalcite
-#	Enthalpy of formation:	-1498.29 kJ/mol
-        -analytic -7.2614e+001 -1.7217e-002 3.1850e+003 2.8185e+001 5.4111e+001
-#       -Range:  0-200
-
-Monteponite
-        CdO +2.0000 H+  =  + 1.0000 Cd++ + 1.0000 H2O
-        log_k           15.0972
-	-delta_H	-103.386	kJ/mol	# Calculated enthalpy of reaction	Monteponite
-#	Enthalpy of formation:	-258.35 kJ/mol
-        -analytic -5.0057e+001 -6.3629e-003 7.0898e+003 1.7486e+001 1.2041e+002
-#       -Range:  0-200
-
-Monticellite
-        CaMgSiO4 +4.0000 H+  =  + 1.0000 Ca++ + 1.0000 Mg++ + 1.0000 SiO2 + 2.0000 H2O
-        log_k           29.5852
-	-delta_H	-195.711	kJ/mol	# Calculated enthalpy of reaction	Monticellite
-#	Enthalpy of formation:	-540.8 kcal/mol
-        -analytic 1.5730e+001 -3.5567e-003 9.0789e+003 -6.3007e+000 1.4166e+002
-#       -Range:  0-300
-
-Montmor-Ca
-        Ca.165Mg.33Al1.67Si4O10(OH)2 +6.0000 H+  =  + 0.1650 Ca++ + 0.3300 Mg++ + 1.6700 Al+++ + 4.0000 H2O + 4.0000 SiO2
-        log_k           2.4952
-	-delta_H	-100.154	kJ/mol	# Calculated enthalpy of reaction	Montmor-Ca
-#	Enthalpy of formation:	-1361.5 kcal/mol
-        -analytic 6.0725e+000 1.0644e-002 1.6024e+004 -1.6334e+001 -1.7982e+006
-#       -Range:  0-300
-
-Montmor-Cs
-        Cs.33Mg.33Al1.67Si4O10(OH)2 +6.0000 H+  =  + 0.3300 Cs+ + 0.3300 Mg++ + 1.6700 Al+++ + 4.0000 H2O + 4.0000 SiO2
-        log_k           1.9913
-	-delta_H	-87.2259	kJ/mol	# Calculated enthalpy of reaction	Montmor-Cs
-#	Enthalpy of formation:	-1363.52 kcal/mol
-        -analytic 9.9136e+000 1.2496e-002 1.5650e+004 -1.7601e+001 -1.8434e+006
-#       -Range:  0-300
-
-Montmor-K
-        K.33Mg.33Al1.67Si4O10(OH)2 +6.0000 H+  =  + 0.3300 K+ + 0.3300 Mg++ + 1.6700 Al+++ + 4.0000 H2O + 4.0000 SiO2
-        log_k           2.1423
-	-delta_H	-88.184	kJ/mol	# Calculated enthalpy of reaction	Montmor-K
-#	Enthalpy of formation:	-1362.83 kcal/mol
-        -analytic 8.4757e+000 1.1219e-002 1.5654e+004 -1.6833e+001 -1.8386e+006
-#       -Range:  0-300
-
-Montmor-Mg
-        Mg.495Al1.67Si4O10(OH)2 +6.0000 H+  =  + 0.4950 Mg++ + 1.6700 Al+++ + 4.0000 H2O + 4.0000 SiO2
-        log_k           2.3879
-	-delta_H	-102.608	kJ/mol	# Calculated enthalpy of reaction	Montmor-Mg
-#	Enthalpy of formation:	-1357.87 kcal/mol
-        -analytic -6.8505e+000 9.0710e-003 1.6817e+004 -1.1887e+001 -1.8323e+006
-#       -Range:  0-300
-
-Montmor-Na
-        Na.33Mg.33Al1.67Si4O10(OH)2 +6.0000 H+  =  + 0.3300 Mg++ + 0.3300 Na+ + 1.6700 Al+++ + 4.0000 H2O + 4.0000 SiO2
-        log_k           2.4844
-	-delta_H	-93.2165	kJ/mol	# Calculated enthalpy of reaction	Montmor-Na
-#	Enthalpy of formation:	-1360.69 kcal/mol
-        -analytic 1.9601e+000 1.1342e-002 1.6051e+004 -1.4718e+001 -1.8160e+006
-#       -Range:  0-300
-
-Montroydite
-        HgO +2.0000 H+  =  + 1.0000 H2O + 1.0000 Hg++
-        log_k           2.4486
-	-delta_H	-24.885	kJ/mol	# Calculated enthalpy of reaction	Montroydite
-#	Enthalpy of formation:	-90.79 kJ/mol
-        -analytic -8.7302e+001 -1.7618e-002 4.0086e+003 3.2957e+001 6.2576e+001
-#       -Range:  0-300
-
-Mordenite
-        Ca.2895Na.361Al.94Si5.06O12:3.468H2O +3.7600 H+  =  + 0.2895 Ca++ + 0.3610 Na+ + 0.9400 Al+++ + 5.0600 SiO2 + 5.3480 H2O
-        log_k           -5.1969
-	-delta_H	16.7517	kJ/mol	# Calculated enthalpy of reaction	Mordenite
-#	Enthalpy of formation:	-6736.64 kJ/mol
-        -analytic -5.4675e+001 3.2513e-002 2.3412e+004 -1.0419e+000 -3.2292e+006
-#       -Range:  0-300
-
-Mordenite-dehy
-        Ca.2895Na.361Al.94Si5.06O12 +3.7600 H+  =  + 0.2895 Ca++ + 0.3610 Na+ + 0.9400 Al+++ + 1.8800 H2O + 5.0600 SiO2
-        log_k           9.9318
-	-delta_H	-86.159	kJ/mol	# Calculated enthalpy of reaction	Mordenite-dehy
-#	Enthalpy of formation:	-5642.44 kJ/mol
-        -analytic -5.0841e+001 2.5405e-002 2.7621e+004 -1.6331e+000 -3.1618e+006
-#       -Range:  0-300
-
-Morenosite
-        NiSO4:7H2O  =  + 1.0000 Ni++ + 1.0000 SO4-- + 7.0000 H2O
-        log_k           -2.0140
-	-delta_H	12.0185	kJ/mol	# Calculated enthalpy of reaction	Morenosite
-#	Enthalpy of formation:	-2976.46 kJ/mol
-        -analytic -2.6654e+002 -7.2132e-002 6.7983e+003 1.0636e+002 1.0616e+002
-#       -Range:  0-300
-
-Muscovite
-        KAl3Si3O10(OH)2 +10.0000 H+  =  + 1.0000 K+ + 3.0000 Al+++ + 3.0000 SiO2 + 6.0000 H2O
-        log_k           13.5858
-	-delta_H	-243.224	kJ/mol	# Calculated enthalpy of reaction	Muscovite
-#	Enthalpy of formation:	-1427.41 kcal/mol
-        -analytic 3.3085e+001 -1.2425e-002 1.2477e+004 -2.0865e+001 -5.4692e+005
-#       -Range:  0-300
-
-NH4HSe
-       NH4HSe  =  + 1.0000 NH3 + 1.0000 Se-- + 2.0000 H+
-        log_k           -22.0531
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	NH4HSe
-#	Enthalpy of formation:	-133.041 kJ/mol
-        -analytic -8.8685e+000 6.7342e-003 -5.3028e+003 1.0468e+000 -9.0046e+001
-#       -Range:  0-200
-Na
-       Na +1.0000 H+ +0.2500 O2  =  + 0.5000 H2O + 1.0000 Na+
-        log_k           67.3804
-	-delta_H	-380.185	kJ/mol	# Calculated enthalpy of reaction	Na
-#	Enthalpy of formation:	0 kJ/mol
-        -analytic -4.0458e+001 -8.7899e-003 2.1223e+004 1.5927e+001 -1.2715e+004
-#       -Range:  0-300
-
-Na2CO3
-       Na2CO3 +1.0000 H+  =  + 1.0000 HCO3- + 2.0000 Na+
-        log_k           11.1822
-	-delta_H	-39.8526	kJ/mol	# Calculated enthalpy of reaction	Na2CO3
-#	Enthalpy of formation:	-1130.68 kJ/mol
-        -analytic -1.5495e+002 -4.3374e-002 6.4821e+003 6.3571e+001 1.0119e+002
-#       -Range:  0-300
-
-Na2CO3:7H2O
-       Na2CO3:7H2O +1.0000 H+  =  + 1.0000 HCO3- + 2.0000 Na+ + 7.0000 H2O
-        log_k           9.9459
-	-delta_H	27.7881	kJ/mol	# Calculated enthalpy of reaction	Na2CO3:7H2O
-#	Enthalpy of formation:	-3199.19 kJ/mol
-        -analytic -2.0593e+002 -3.4509e-003 8.1601e+003 7.6594e+001 1.3864e+002
-#       -Range:  0-200
-
-Na2Cr2O7
-       Na2Cr2O7 +1.0000 H2O  =  + 2.0000 CrO4-- + 2.0000 H+ + 2.0000 Na+
-        log_k           -10.1597
-	-delta_H	21.9702	kJ/mol	# Calculated enthalpy of reaction	Na2Cr2O7
-#	Enthalpy of formation:	-473 kcal/mol
-        -analytic 4.4885e+001 -2.4919e-002 -5.0321e+003 -1.2430e+001 -8.5468e+001
-#       -Range:  0-200
-
-Na2CrO4
-       Na2CrO4  =  + 1.0000 CrO4-- + 2.0000 Na+
-        log_k           2.9103
-	-delta_H	-19.5225	kJ/mol	# Calculated enthalpy of reaction	Na2CrO4
-#	Enthalpy of formation:	-320.8 kcal/mol
-        -analytic 5.4985e+000 -9.9008e-003 1.0510e+002 0.0000e+000 0.0000e+000
-#       -Range:  0-200
-
-Na2O
-       Na2O +2.0000 H+  =  + 1.0000 H2O + 2.0000 Na+
-        log_k           67.4269
-	-delta_H	-351.636	kJ/mol	# Calculated enthalpy of reaction	Na2O
-#	Enthalpy of formation:	-99.14 kcal/mol
-        -analytic -6.3585e+001 -8.4695e-003 2.0923e+004 2.5601e+001 3.2651e+002
-#       -Range:  0-300
-
-Na2Se
-       Na2Se  =  + 1.0000 Se-- + 2.0000 Na+
-        log_k           11.8352
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Na2Se
-#	Enthalpy of formation:	-81.9 kcal/mol
-        -analytic -6.0070e+000 8.2821e-003 4.5816e+003 0.0000e+000 0.0000e+000
-#       -Range:  0-200
-
-Na2Se2
-       Na2Se2 +1.0000 H2O  =  + 0.5000 O2 + 2.0000 H+ + 2.0000 Na+ + 2.0000 Se--
-        log_k           -61.3466
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Na2Se2
-#	Enthalpy of formation:	-92.8 kcal/mol
-        -analytic -2.7836e+001 7.7035e-003 -1.5040e+004 5.9131e+000 -2.5539e+002
-#       -Range:  0-200
-
-Na2SiO3
-       Na2SiO3 +2.0000 H+  =  + 1.0000 H2O + 1.0000 SiO2 + 2.0000 Na+
-        log_k           22.2418
-	-delta_H	-82.7093	kJ/mol	# Calculated enthalpy of reaction	Na2SiO3
-#	Enthalpy of formation:	-373.19 kcal/mol
-        -analytic -3.4928e+001 5.6905e-003 1.0284e+004 1.1197e+001 -6.0134e+005
-#       -Range:  0-300
-
-Na2U2O7
-       Na2U2O7 +6.0000 H+  =  + 2.0000 Na+ + 2.0000 UO2++ + 3.0000 H2O
-        log_k           22.5917
-	-delta_H	-172.314	kJ/mol	# Calculated enthalpy of reaction	Na2U2O7
-#	Enthalpy of formation:	-3203.8 kJ/mol
-        -analytic -8.6640e+001 -1.0903e-002 1.1841e+004 2.9406e+001 1.8479e+002
-#       -Range:  0-300
-
-Na2UO4(alpha)
-       Na2UO4 +4.0000 H+  =  + 1.0000 UO2++ + 2.0000 H2O + 2.0000 Na+
-        log_k           30.0231
-	-delta_H	-173.576	kJ/mol	# Calculated enthalpy of reaction	Na2UO4(alpha)
-#	Enthalpy of formation:	-1897.7 kJ/mol
-        -analytic -7.9767e+001 -1.0253e-002 1.1963e+004 2.9386e+001 1.8669e+002
-#       -Range:  0-300
-
-Na3H(SO4)2
-       Na3H(SO4)2  =  + 1.0000 H+ + 2.0000 SO4-- + 3.0000 Na+
-        log_k           -0.8906
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Na3H(SO4)2
-#	Enthalpy of formation:	0 kcal/mol
-
-Na3UO4
-       Na3UO4 +4.0000 H+  =  + 1.0000 UO2+ + 2.0000 H2O + 3.0000 Na+
-        log_k           56.2574
-	-delta_H	-293.703	kJ/mol	# Calculated enthalpy of reaction	Na3UO4
-#	Enthalpy of formation:	-2024 kJ/mol
-        -analytic -9.6724e+001 -6.2485e-003 1.9469e+004 3.6180e+001 3.0382e+002
-#       -Range:  0-300
-
-Na4Ca(SO4)3:2H2O
-       Na4Ca(SO4)3:2H2O  =  + 1.0000 Ca++ + 2.0000 H2O + 3.0000 SO4-- + 4.0000 Na+
-        log_k           -5.8938
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Na4Ca(SO4)3:2H2O
-#	Enthalpy of formation:	0 kcal/mol
-
-Na4SiO4
-       Na4SiO4 +4.0000 H+  =  + 1.0000 SiO2 + 2.0000 H2O + 4.0000 Na+
-        log_k           70.6449
-	-delta_H	-327.779	kJ/mol	# Calculated enthalpy of reaction	Na4SiO4
-#	Enthalpy of formation:	-497.8 kcal/mol
-        -analytic -1.1969e+002 -6.5032e-003 2.6469e+004 4.4626e+001 -6.2007e+005
-#       -Range:  0-300
-
-Na4UO2(CO3)3
-       Na4UO2(CO3)3 +3.0000 H+  =  + 1.0000 UO2++ + 3.0000 HCO3- + 4.0000 Na+
-        log_k           4.0395
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Na4UO2(CO3)3
-#	Enthalpy of formation:	0 kcal/mol
-
-Na6Si2O7
-       Na6Si2O7 +6.0000 H+  =  + 2.0000 SiO2 + 3.0000 H2O + 6.0000 Na+
-        log_k           101.6199
-	-delta_H	-471.951	kJ/mol	# Calculated enthalpy of reaction	Na6Si2O7
-#	Enthalpy of formation:	-856.3 kcal/mol
-        -analytic -1.0590e+002 4.5576e-003 3.6830e+004 3.8030e+001 -1.0276e+006
-#       -Range:  0-300
-
-NaBr
-       NaBr  =  + 1.0000 Br- + 1.0000 Na+
-        log_k           2.9739
-	-delta_H	-0.741032	kJ/mol	# Calculated enthalpy of reaction	NaBr
-#	Enthalpy of formation:	-361.062 kJ/mol
-        -analytic -9.3227e+001 -3.2780e-002 2.2910e+003 3.9713e+001 3.5777e+001
-#       -Range:  0-300
-
-NaBr:2H2O
-       NaBr:2H2O  =  + 1.0000 Br- + 1.0000 Na+ + 2.0000 H2O
-        log_k           2.1040
-	-delta_H	18.4883	kJ/mol	# Calculated enthalpy of reaction	NaBr:2H2O
-#	Enthalpy of formation:	-951.968 kJ/mol
-        -analytic -4.1855e+001 -4.6170e-003 8.3883e+002 1.7182e+001 1.4259e+001
-#       -Range:  0-200
-
-NaFeO2
-       NaFeO2 +4.0000 H+  =  + 1.0000 Fe+++ + 1.0000 Na+ + 2.0000 H2O
-        log_k           19.8899
-	-delta_H	-163.339	kJ/mol	# Calculated enthalpy of reaction	NaFeO2
-#	Enthalpy of formation:	-698.218 kJ/mol
-        -analytic -7.0047e+001 -9.6226e-003 1.0647e+004 2.3071e+001 1.8082e+002
-#       -Range:  0-200
-
-NaNpO2CO3:3.5H2O
-       NaNpO2CO3:3.5H2O +1.0000 H+  =  + 1.0000 HCO3- + 1.0000 Na+ + 1.0000 NpO2+ + 3.5000 H2O
-        log_k           -1.2342
-	-delta_H	27.0979	kJ/mol	# Calculated enthalpy of reaction	NaNpO2CO3:3.5H2O
-#	Enthalpy of formation:	-2935.76 kJ/mol
-        -analytic -1.4813e+002 -2.7355e-002 3.6537e+003 5.7701e+001 5.7055e+001
-#       -Range:  0-300
-
-NaTcO4
-       NaTcO4  =  + 1.0000 Na+ + 1.0000 TcO4-
-        log_k           1.5208
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	NaTcO4
-#	Enthalpy of formation:	0 kcal/mol
-
-NaUO3
-       NaUO3 +2.0000 H+  =  + 1.0000 H2O + 1.0000 Na+ + 1.0000 UO2+
-        log_k           8.3371
-	-delta_H	-56.365	kJ/mol	# Calculated enthalpy of reaction	NaUO3
-#	Enthalpy of formation:	-1494.9 kJ/mol
-        -analytic -3.6363e+001 7.0505e-004 4.5359e+003 1.1828e+001 7.0790e+001
-#       -Range:  0-300
-
-Nahcolite
-        NaHCO3  =  + 1.0000 HCO3- + 1.0000 Na+
-        log_k           -0.1118
-	-delta_H	17.0247	kJ/mol	# Calculated enthalpy of reaction	Nahcolite
-#	Enthalpy of formation:	-226.4 kcal/mol
-        -analytic -2.2282e+002 -5.9693e-002 5.4887e+003 8.9744e+001 8.5712e+001
-#       -Range:  0-300
-
-Nantokite
-        CuCl  =  + 1.0000 Cl- + 1.0000 Cu+
-        log_k           -6.7623
-	-delta_H	41.9296	kJ/mol	# Calculated enthalpy of reaction	Nantokite
-#	Enthalpy of formation:	-137.329 kJ/mol
-        -analytic -2.2442e+001 -1.1201e-002 -1.8709e+003 1.0221e+001 -3.1763e+001
-#       -Range:  0-200
-
-Natrolite
-        Na2Al2Si3O10:2H2O +8.0000 H+  =  + 2.0000 Al+++ + 2.0000 Na+ + 3.0000 SiO2 + 6.0000 H2O
-        log_k           18.5204
-	-delta_H	-186.971	kJ/mol	# Calculated enthalpy of reaction	Natrolite
-#	Enthalpy of formation:	-5718.56 kJ/mol
-        -analytic -2.7712e+001 -2.7963e-003 1.6075e+004 1.5332e+000 -9.5765e+005
-#       -Range:  0-300
-
-Natron
-        Na2CO3:10H2O +1.0000 H+  =  + 1.0000 HCO3- + 2.0000 Na+ + 10.0000 H2O
-        log_k           9.6102
-	-delta_H	50.4781	kJ/mol	# Calculated enthalpy of reaction	Natron
-#	Enthalpy of formation:	-4079.39 kJ/mol
-        -analytic -1.9981e+002 -2.9247e-002 5.2937e+003 8.0973e+001 8.2662e+001
-#       -Range:  0-300
-
-Natrosilite
-        Na2Si2O5 +2.0000 H+  =  + 1.0000 H2O + 2.0000 Na+ + 2.0000 SiO2
-        log_k           18.1337
-	-delta_H	-51.7686	kJ/mol	# Calculated enthalpy of reaction	Natrosilite
-#	Enthalpy of formation:	-590.36 kcal/mol
-        -analytic -2.7628e+001 1.6865e-002 1.3302e+004 4.2356e+000 -1.2828e+006
-#       -Range:  0-300
-
-Naumannite
-        Ag2Se  =  + 1.0000 Se-- + 2.0000 Ag+
-        log_k           -57.4427
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Naumannite
-#	Enthalpy of formation:	-37.441 kJ/mol
-        -analytic -5.3844e+001 -1.0965e-002 -1.4739e+004 1.9842e+001 -2.2998e+002
-#       -Range:  0-300
-
-Nd
-       Nd +3.0000 H+ +0.7500 O2  =  + 1.0000 Nd+++ + 1.5000 H2O
-        log_k           182.2233
-	-delta_H	-1116.29	kJ/mol	# Calculated enthalpy of reaction	Nd
-#	Enthalpy of formation:	0 kJ/mol
-        -analytic -2.7390e+002 -5.6545e-002 7.1502e+004 9.7969e+001 -8.2482e+005
-#       -Range:  0-300
-
-Nd(OH)3
-       Nd(OH)3 +3.0000 H+  =  + 1.0000 Nd+++ + 3.0000 H2O
-        log_k           18.0852
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Nd(OH)3
-#	Enthalpy of formation:	0 kcal/mol
-
-Nd(OH)3(am)
-       Nd(OH)3 +3.0000 H+  =  + 1.0000 Nd+++ + 3.0000 H2O
-        log_k           20.4852
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Nd(OH)3(am)
-#	Enthalpy of formation:	0 kcal/mol
-
-Nd(OH)3(c)
-       Nd(OH)3 +3.0000 H+  =  + 1.0000 Nd+++ + 3.0000 H2O
-        log_k           15.7852
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Nd(OH)3(c)
-#	Enthalpy of formation:	0 kcal/mol
-
-Nd2(CO3)3
-       Nd2(CO3)3 +3.0000 H+  =  + 2.0000 Nd+++ + 3.0000 HCO3-
-        log_k           -3.6636
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Nd2(CO3)3
-#	Enthalpy of formation:	0 kcal/mol
-
-Nd2O3
-       Nd2O3 +6.0000 H+  =  + 2.0000 Nd+++ + 3.0000 H2O
-        log_k           58.6000
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Nd2O3
-#	Enthalpy of formation:	0 kcal/mol
-
-NdF3:.5H2O
-       NdF3:.5H2O  =  + 0.5000 H2O + 1.0000 Nd+++ + 3.0000 F-
-        log_k           -18.6000
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	NdF3:.5H2O
-#	Enthalpy of formation:	0 kcal/mol
-
-NdOHCO3
-       NdOHCO3 +2.0000 H+  =  + 1.0000 H2O + 1.0000 HCO3- + 1.0000 Nd+++
-        log_k           2.8239
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	NdOHCO3
-#	Enthalpy of formation:	0 kcal/mol
-
-NdPO4:10H2O
-       NdPO4:10H2O +1.0000 H+  =  + 1.0000 HPO4-- + 1.0000 Nd+++ + 10.0000 H2O
-        log_k           -12.1782
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	NdPO4:10H2O
-#	Enthalpy of formation:	0 kcal/mol
-
-Nepheline
-        NaAlSiO4 +4.0000 H+  =  + 1.0000 Al+++ + 1.0000 Na+ + 1.0000 SiO2 + 2.0000 H2O
-        log_k           13.8006
-	-delta_H	-135.068	kJ/mol	# Calculated enthalpy of reaction	Nepheline
-#	Enthalpy of formation:	-500.241 kcal/mol
-        -analytic -2.4856e+001 -8.8171e-003 8.5653e+003 6.0904e+000 -2.2786e+005
-#       -Range:  0-300
-
-Nesquehonite
-        MgCO3:3H2O +1.0000 H+  =  + 1.0000 HCO3- + 1.0000 Mg++ + 3.0000 H2O
-        log_k           4.9955
-	-delta_H	-36.1498	kJ/mol	# Calculated enthalpy of reaction	Nesquehonite
-#	Enthalpy of formation:	-472.576 kcal/mol
-        -analytic 1.3771e+002 -6.0397e-002 -3.5049e+004 -1.8831e+001 4.4213e+006
-#       -Range:  0-300
-
-Ni
-       Ni +2.0000 H+ +0.5000 O2  =  + 1.0000 H2O + 1.0000 Ni++
-        log_k           50.9914
-	-delta_H	-333.745	kJ/mol	# Calculated enthalpy of reaction	Ni
-#	Enthalpy of formation:	0 kcal/mol
-        -analytic -5.8308e+001 -2.0133e-002 1.8444e+004 2.1590e+001 2.8781e+002
-#       -Range:  0-300
-
-Ni(OH)2
-       Ni(OH)2 +2.0000 H+  =  + 1.0000 Ni++ + 2.0000 H2O
-        log_k           12.7485
-	-delta_H	-95.6523	kJ/mol	# Calculated enthalpy of reaction	Ni(OH)2
-#	Enthalpy of formation:	-529.998 kJ/mol
-        -analytic -6.5279e+001 -5.9499e-003 7.3471e+003 2.2290e+001 1.2479e+002
-#       -Range:  0-200
-
-Ni2P2O7
-       Ni2P2O7 +1.0000 H2O  =  + 2.0000 HPO4-- + 2.0000 Ni++
-        log_k           -8.8991
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Ni2P2O7
-#	Enthalpy of formation:	0 kcal/mol
-
-Ni2SiO4
-       Ni2SiO4 +4.0000 H+  =  + 1.0000 SiO2 + 2.0000 H2O + 2.0000 Ni++
-        log_k           14.3416
-	-delta_H	-127.629	kJ/mol	# Calculated enthalpy of reaction	Ni2SiO4
-#	Enthalpy of formation:	-341.705 kcal/mol
-        -analytic -4.0414e+001 -1.1194e-002 9.6515e+003 1.2026e+001 -3.6336e+005
-#       -Range:  0-300
-
-Ni3(PO4)2
-       Ni3(PO4)2 +2.0000 H+  =  + 2.0000 HPO4-- + 3.0000 Ni++
-        log_k           -6.6414
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Ni3(PO4)2
-#	Enthalpy of formation:	0 kcal/mol
-
-NiCO3
-       NiCO3 +1.0000 H+  =  + 1.0000 HCO3- + 1.0000 Ni++
-        log_k           3.5118
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	NiCO3
-#	Enthalpy of formation:	0 kcal/mol
-
-NiCl2
-       NiCl2  =  + 1.0000 Ni++ + 2.0000 Cl-
-        log_k           8.6113
-	-delta_H	-82.7969	kJ/mol	# Calculated enthalpy of reaction	NiCl2
-#	Enthalpy of formation:	-305.336 kJ/mol
-        -analytic -1.2416e+000 -2.3139e-002 2.6529e+003 3.1696e+000 4.5052e+001
-#       -Range:  0-200
-
-NiCl2:2H2O
-       NiCl2:2H2O  =  + 1.0000 Ni++ + 2.0000 Cl- + 2.0000 H2O
-        log_k           3.9327
-	-delta_H	-37.6746	kJ/mol	# Calculated enthalpy of reaction	NiCl2:2H2O
-#	Enthalpy of formation:	-922.135 kJ/mol
-        -analytic -4.8814e+001 -2.2602e-002 2.5951e+003 2.0518e+001 4.4086e+001
-#       -Range:  0-200
-
-NiCl2:4H2O
-       NiCl2:4H2O  =  + 1.0000 Ni++ + 2.0000 Cl- + 4.0000 H2O
-        log_k           3.8561
-	-delta_H	-15.4373	kJ/mol	# Calculated enthalpy of reaction	NiCl2:4H2O
-#	Enthalpy of formation:	-1516.05 kJ/mol
-        -analytic -1.0545e+002 -2.4691e-002 3.9978e+003 4.1727e+001 6.7926e+001
-#       -Range:  0-200
-
-NiF2
-       NiF2  =  + 1.0000 Ni++ + 2.0000 F-
-        log_k           0.8772
-	-delta_H	-73.1438	kJ/mol	# Calculated enthalpy of reaction	NiF2
-#	Enthalpy of formation:	-651.525 kJ/mol
-        -analytic -2.5291e+002 -8.4179e-002 9.3429e+003 1.0002e+002 1.4586e+002
-#       -Range:  0-300
-
-NiF2:4H2O
-       NiF2:4H2O  =  + 1.0000 Ni++ + 2.0000 F- + 4.0000 H2O
-        log_k           -4.0588
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	NiF2:4H2O
-#	Enthalpy of formation:	0 kcal/mol
-
-NiSO4
-       NiSO4  =  + 1.0000 Ni++ + 1.0000 SO4--
-        log_k           5.3197
-	-delta_H	-90.5092	kJ/mol	# Calculated enthalpy of reaction	NiSO4
-#	Enthalpy of formation:	-873.066 kJ/mol
-        -analytic -1.8878e+002 -7.6403e-002 7.9412e+003 7.6866e+001 1.2397e+002
-#       -Range:  0-300
-
-NiSO4:6H2O(alpha)
-       NiSO4:6H2O  =  + 1.0000 Ni++ + 1.0000 SO4-- + 6.0000 H2O
-        log_k           -2.0072
-	-delta_H	4.37983	kJ/mol	# Calculated enthalpy of reaction	NiSO4:6H2O(alpha)
-#	Enthalpy of formation:	-2682.99 kJ/mol
-        -analytic -1.1937e+002 -1.3785e-002 4.1543e+003 4.3454e+001 7.0587e+001
-#       -Range:  0-200
-
-Nickelbischofite
-        NiCl2:6H2O  =  + 1.0000 Ni++ + 2.0000 Cl- + 6.0000 H2O
-        log_k           3.1681
-	-delta_H	0.064088	kJ/mol	# Calculated enthalpy of reaction	Nickelbischofite
-#	Enthalpy of formation:	-2103.23 kJ/mol
-        -analytic -1.4340e+002 -2.1257e-002 5.1858e+003 5.4759e+001 8.8112e+001
-#       -Range:  0-200
-
-Ningyoite
-        CaUP2O8:2H2O +2.0000 H+  =  + 1.0000 Ca++ + 1.0000 U++++ + 2.0000 H2O + 2.0000 HPO4--
-        log_k           -29.7931
-	-delta_H	-36.4769	kJ/mol	# Calculated enthalpy of reaction	Ningyoite
-#	Enthalpy of formation:	-1016.65 kcal/mol
-        -analytic -1.0274e+002 -4.9041e-002 1.7779e+003 3.2973e+001 3.0227e+001
-#       -Range:  0-200
-
-Niter
-        KNO3  =  + 1.0000 K+ + 1.0000 NO3-
-        log_k           -0.2061
-	-delta_H	35.4794	kJ/mol	# Calculated enthalpy of reaction	Niter
-#	Enthalpy of formation:	-494.46 kJ/mol
-        -analytic -6.5607e+001 -2.8165e-002 -4.0131e+002 3.0361e+001 -6.2425e+000
-#       -Range:  0-300
-
-Nitrobarite
-        Ba(NO3)2  =  + 1.0000 Ba++ + 2.0000 NO3-
-        log_k           -2.4523
-	-delta_H	40.8161	kJ/mol	# Calculated enthalpy of reaction	Nitrobarite
-#	Enthalpy of formation:	-992.082 kJ/mol
-        -analytic -1.6179e+002 -6.5831e-002 1.2142e+003 7.0664e+001 1.8995e+001
-#       -Range:  0-300
-
-Nontronite-Ca
-        Ca.165Fe2Al.33Si3.67H2O12 +7.3200 H+  =  + 0.1650 Ca++ + 0.3300 Al+++ + 2.0000 Fe+++ + 3.6700 SiO2 + 4.6600 H2O
-        log_k           -11.5822
-	-delta_H	-38.138	kJ/mol	# Calculated enthalpy of reaction	Nontronite-Ca
-#	Enthalpy of formation:	-1166.7 kcal/mol
-        -analytic 1.6291e+001 4.3557e-003 1.0221e+004 -1.8690e+001 -1.5427e+006
-#       -Range:  0-300
-
-Nontronite-Cs
-        Cs.33Si4Fe1.67Mg.33H2O12 +6.0000 H+  =  + 0.3300 Cs+ + 0.3300 Mg++ + 1.6700 Fe+++ + 4.0000 H2O + 4.0000 SiO2
-        log_k           5.7975
-	-delta_H	-86.6996	kJ/mol	# Calculated enthalpy of reaction	Nontronite-Cs
-#	Enthalpy of formation:	-1168.54 kcal/mol
-        -analytic -1.1646e+001 1.0033e-002 1.7668e+004 -9.0129e+000 -2.0143e+006
-#       -Range:  0-300
-
-Nontronite-H
-        H.33Fe2Al.33Si3.67H2O12 +6.9900 H+  =  + 0.3300 Al+++ + 2.0000 Fe+++ + 3.6700 SiO2 + 4.6600 H2O
-        log_k           -12.5401
-	-delta_H	-30.452	kJ/mol	# Calculated enthalpy of reaction	Nontronite-H
-#	Enthalpy of formation:	-1147.12 kcal/mol
-        -analytic 9.7794e+001 1.4055e-002 4.7440e+003 -4.7272e+001 -1.2103e+006
-#       -Range:  0-300
-
-Nontronite-K
-        K.33Fe2Al.33Si3.67H2O12 +7.3200 H+  =  + 0.3300 Al+++ + 0.3300 K+ + 2.0000 Fe+++ + 3.6700 SiO2 + 4.6600 H2O
-        log_k           -11.8648
-	-delta_H	-26.5822	kJ/mol	# Calculated enthalpy of reaction	Nontronite-K
-#	Enthalpy of formation:	-1167.93 kcal/mol
-        -analytic 1.3630e+001 4.7708e-003 1.0073e+004 -1.7407e+001 -1.5803e+006
-#       -Range:  0-300
-
-Nontronite-Mg
-        Mg.165Fe2Al.33Si3.67H2O12 +7.3200 H+  =  + 0.1650 Mg++ + 0.3300 Al+++ + 2.0000 Fe+++ + 3.6700 SiO2 + 4.6600 H2O
-        log_k           -11.6200
-	-delta_H	-41.1779	kJ/mol	# Calculated enthalpy of reaction	Nontronite-Mg
-#	Enthalpy of formation:	-1162.93 kcal/mol
-        -analytic 5.5961e+001 1.0139e-002 8.0777e+003 -3.3164e+001 -1.4031e+006
-#       -Range:  0-300
-
-Nontronite-Na
-        Na.33Fe2Al.33Si3.67H2O12 +7.3200 H+  =  + 0.3300 Al+++ + 0.3300 Na+ + 2.0000 Fe+++ + 3.6700 SiO2 + 4.6600 H2O
-        log_k           -11.5263
-	-delta_H	-31.5687	kJ/mol	# Calculated enthalpy of reaction	Nontronite-Na
-#	Enthalpy of formation:	-1165.8 kcal/mol
-        -analytic 6.7915e+001 1.2851e-002 7.1218e+003 -3.7112e+001 -1.3758e+006
-#       -Range:  0-300
-
-Np
-       Np +4.0000 H+ +1.0000 O2  =  + 1.0000 Np++++ + 2.0000 H2O
-        log_k           174.1077
-	-delta_H	-1115.54	kJ/mol	# Calculated enthalpy of reaction	Np
-#	Enthalpy of formation:	0 kJ/mol
-        -analytic -3.2136e+001 -1.4340e-002 5.7853e+004 6.6512e+000 9.0275e+002
-#       -Range:  0-300
-
-Np(HPO4)2
-       Np(HPO4)2  =  + 1.0000 Np++++ + 2.0000 HPO4--
-        log_k           -30.9786
-	-delta_H	-18.6219	kJ/mol	# Calculated enthalpy of reaction	Np(HPO4)2
-#	Enthalpy of formation:	-3121.54 kJ/mol
-        -analytic -3.6627e+002 -1.3955e-001 7.1370e+003 1.4261e+002 1.1147e+002
-#       -Range:  0-300
-
-Np(OH)4
-       Np(OH)4 +4.0000 H+  =  + 1.0000 Np++++ + 4.0000 H2O
-        log_k           0.8103
-	-delta_H	-78.4963	kJ/mol	# Calculated enthalpy of reaction	Np(OH)4
-#	Enthalpy of formation:	-1620.86 kJ/mol
-        -analytic -9.5122e+001 -1.0532e-002 7.1132e+003 3.0398e+001 1.1102e+002
-#       -Range:  0-300
-
-Np2O5
-       Np2O5 +2.0000 H+  =  + 1.0000 H2O + 2.0000 NpO2+
-        log_k           9.5000
-	-delta_H	-94.4576	kJ/mol	# Calculated enthalpy of reaction	Np2O5
-#	Enthalpy of formation:	-513.232 kcal/mol
-        -analytic 5.9974e+003 1.4553e+000 -1.7396e+005 -2.3595e+003 -2.9689e+003
-#       -Range: 25-150
-
-NpO2
-       NpO2 +4.0000 H+  =  + 1.0000 Np++++ + 2.0000 H2O
-        log_k           -7.8026
-	-delta_H	-53.6087	kJ/mol	# Calculated enthalpy of reaction	NpO2
-#	Enthalpy of formation:	-1074.07 kJ/mol
-        -analytic -7.0053e+001 -1.1017e-002 4.4742e+003 2.0421e+001 6.9836e+001
-#       -Range:  0-300
-
-NpO2(OH)2
-       NpO2(OH)2 +2.0000 H+  =  + 1.0000 NpO2++ + 2.0000 H2O
-        log_k           5.9851
-	-delta_H	-54.9977	kJ/mol	# Calculated enthalpy of reaction	NpO2(OH)2
-#	Enthalpy of formation:	-1377.16 kJ/mol
-        -analytic -2.7351e+001 -1.5987e-003 3.8301e+003 8.4735e+000 5.9773e+001
-#       -Range:  0-300
-
-NpO2OH(am)
-       NpO2OH +1.0000 H+  =  + 1.0000 H2O + 1.0000 NpO2+
-        log_k           4.2364
-	-delta_H	-39.6673	kJ/mol	# Calculated enthalpy of reaction	NpO2OH(am)
-#	Enthalpy of formation:	-1224.16 kJ/mol
-        -analytic -3.8824e+000 6.7122e-003 2.5390e+003 -9.7040e-001 3.9619e+001
-#       -Range:  0-300
-
-Okenite
-        CaSi2O4(OH)2:H2O +2.0000 H+  =  + 1.0000 Ca++ + 2.0000 SiO2 + 3.0000 H2O
-        log_k           10.3816
-	-delta_H	-19.4974	kJ/mol	# Calculated enthalpy of reaction	Okenite
-#	Enthalpy of formation:	-749.641 kcal/mol
-        -analytic -7.7353e+001 1.5091e-002 1.3023e+004 2.1337e+001 -1.1831e+006
-#       -Range:  0-300
-
-Orpiment
-        As2S3 +6.0000 H2O  =  + 2.0000 H2AsO3- + 3.0000 HS- + 5.0000 H+
-        log_k           -79.4159
-	-delta_H	406.539	kJ/mol	# Calculated enthalpy of reaction	Orpiment
-#	Enthalpy of formation:	-169.423 kJ/mol
-        -analytic -3.3964e+002 -1.4977e-001 -1.5711e+004 1.4448e+002 -2.4505e+002
-#       -Range:  0-300
-
-Otavite
-        CdCO3 +1.0000 H+  =  + 1.0000 Cd++ + 1.0000 HCO3-
-        log_k           -1.7712
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Otavite
-#	Enthalpy of formation:	0 kcal/mol
-
-Ottemannite
-        Sn2S3 +3.0000 H+  =  + 1.0000 Sn++ + 1.0000 Sn++++ + 3.0000 HS-
-        log_k           -46.2679
-	-delta_H	236.727	kJ/mol	# Calculated enthalpy of reaction	Ottemannite
-#	Enthalpy of formation:	-63 kcal/mol
-        -analytic -6.2863e+001 -5.9171e-002 -1.3469e+004 3.2092e+001 -2.2870e+002
-#       -Range:  0-200
-
-Oxychloride-Mg
-        Mg2Cl(OH)3:4H2O +3.0000 H+  =  + 1.0000 Cl- + 2.0000 Mg++ + 7.0000 H2O
-        log_k           25.8319
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Oxychloride-Mg
-#	Enthalpy of formation:	0 kcal/mol
-
-P
-       P +1.5000 H2O +1.2500 O2  =  + 1.0000 HPO4-- + 2.0000 H+
-        log_k           132.1032
-	-delta_H	-848.157	kJ/mol	# Calculated enthalpy of reaction	P
-#	Enthalpy of formation:	0 kJ/mol
-        -analytic -9.2727e+001 -6.8342e-002 4.3465e+004 4.0156e+001 6.7826e+002
-#       -Range:  0-300
-
-Paragonite
-        NaAl3Si3O10(OH)2 +10.0000 H+  =  + 1.0000 Na+ + 3.0000 Al+++ + 3.0000 SiO2 + 6.0000 H2O
-        log_k           17.5220
-	-delta_H	-275.056	kJ/mol	# Calculated enthalpy of reaction	Paragonite
-#	Enthalpy of formation:	-1416.96 kcal/mol
-        -analytic 3.5507e+001 -1.0720e-002 1.3519e+004 -2.2283e+001 -4.5657e+005
-#       -Range:  0-300
-
-Paralaurionite
-        PbClOH +1.0000 H+  =  + 1.0000 Cl- + 1.0000 H2O + 1.0000 Pb++
-        log_k           0.2035
-	-delta_H	8.41948	kJ/mol	# Calculated enthalpy of reaction	Paralaurionite
-#	Enthalpy of formation:	-460.417 kJ/mol
-        -analytic -1.1245e+001 -1.0520e-002 -5.3551e+002 6.6175e+000 -9.0896e+000
-#       -Range:  0-200
-
-Pargasite
-        NaCa2Al3Mg4Si6O22(OH)2 +22.0000 H+  =  + 1.0000 Na+ + 2.0000 Ca++ + 3.0000 Al+++ + 4.0000 Mg++ + 6.0000 SiO2 + 12.0000 H2O
-        log_k           101.9939
-	-delta_H	-880.205	kJ/mol	# Calculated enthalpy of reaction	Pargasite
-#	Enthalpy of formation:	-3016.62 kcal/mol
-        -analytic -6.7889e+001 -3.7817e-002 5.0493e+004 9.2705e+000 -1.0163e+006
-#       -Range:  0-300
-
-Parsonsite
-        Pb2UO2(PO4)2:2H2O +2.0000 H+  =  + 1.0000 UO2++ + 2.0000 H2O + 2.0000 HPO4-- + 2.0000 Pb++
-        log_k           -27.7911
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Parsonsite
-#	Enthalpy of formation:	0 kcal/mol
-
-Pb
-       Pb +2.0000 H+ +0.5000 O2  =  + 1.0000 H2O + 1.0000 Pb++
-        log_k           47.1871
-	-delta_H	-278.851	kJ/mol	# Calculated enthalpy of reaction	Pb
-#	Enthalpy of formation:	0 kJ/mol
-        -analytic -3.1784e+001 -1.4816e-002 1.4984e+004 1.3383e+001 2.3381e+002
-#       -Range:  0-300
-
-Pb(H2PO4)2
-       Pb(H2PO4)2  =  + 1.0000 Pb++ + 2.0000 H+ + 2.0000 HPO4--
-        log_k           -9.8400
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Pb(H2PO4)2
-#	Enthalpy of formation:	0 kcal/mol
-
-Pb(IO3)2
-       Pb(IO3)2  =  + 1.0000 Pb++ + 2.0000 IO3-
-        log_k           -12.5173
-	-delta_H	53.7783	kJ/mol	# Calculated enthalpy of reaction	Pb(IO3)2
-#	Enthalpy of formation:	-495.525 kJ/mol
-        -analytic -5.3573e+000 -1.4164e-002 -3.6236e+003 3.7209e+000 -6.1532e+001
-#       -Range:  0-200
-
-Pb(N3)2(mono)
-       Pb(N3)2  =  + 1.0000 Pb++ + 2.0000 N3-
-        log_k           -8.3583
-	-delta_H	72.9495	kJ/mol	# Calculated enthalpy of reaction	Pb(N3)2(mono)
-#	Enthalpy of formation:	478.251 kJ/mol
-        -analytic 6.0051e+001 -1.1168e-002 -7.0041e+003 -1.6812e+001 -1.1896e+002
-#       -Range:  0-200
-
-Pb(N3)2(orth)
-       Pb(N3)2  =  + 1.0000 Pb++ + 2.0000 N3-
-        log_k           -8.7963
-	-delta_H	75.0615	kJ/mol	# Calculated enthalpy of reaction	Pb(N3)2(orth)
-#	Enthalpy of formation:	476.139 kJ/mol
-        -analytic 5.9779e+001 -1.1215e-002 -7.1081e+003 -1.6732e+001 -1.2073e+002
-#       -Range:  0-200
-
-Pb(Thiocyanate)2
-       Pb(Thiocyanate)2  =  + 1.0000 Pb++ + 2.0000 Thiocyanate-
-        log_k           -0.0910
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Pb(Thiocyanate)2
-#	Enthalpy of formation:	151.212 kJ/mol
-        -analytic 7.4247e+000 -1.6226e-002 0.0000e+000 0.0000e+000 -2.3938e+005
-#       -Range:  0-200
-
-Pb2Cl2CO3
-       Pb2Cl2CO3 +1.0000 H+  =  + 1.0000 HCO3- + 2.0000 Cl- + 2.0000 Pb++
-        log_k           -9.6180
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Pb2Cl2CO3
-#	Enthalpy of formation:	0 kcal/mol
-
-Pb2Cl5NH4
-       Pb2Cl5NH4  =  + 1.0000 H+ + 1.0000 NH3 + 2.0000 Pb++ + 5.0000 Cl-
-        log_k           -19.6100
-	-delta_H	119.617	kJ/mol	# Calculated enthalpy of reaction	Pb2Cl5NH4
-#	Enthalpy of formation:	-1034.51 kJ/mol
-        -analytic 1.3149e+001 -4.8598e-002 -9.8473e+003 5.9552e+000 -1.6723e+002
-#       -Range:  0-200
-
-Pb2O(N3)2
-       Pb2O(N3)2 +2.0000 H+  =  + 1.0000 H2O + 2.0000 N3- + 2.0000 Pb++
-        log_k           -13.7066
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Pb2O(N3)2
-#	Enthalpy of formation:	0 kcal/mol
-
-Pb2SiO4
-       Pb2SiO4 +4.0000 H+  =  + 1.0000 SiO2 + 2.0000 H2O + 2.0000 Pb++
-        log_k           18.0370
-	-delta_H	-83.9883	kJ/mol	# Calculated enthalpy of reaction	Pb2SiO4
-#	Enthalpy of formation:	-1363.55 kJ/mol
-        -analytic 2.7287e+002 6.3875e-002 -3.7001e+003 -1.0568e+002 -6.2927e+001
-#       -Range:  0-200
-
-Pb3(PO4)2
-       Pb3(PO4)2 +2.0000 H+  =  + 2.0000 HPO4-- + 3.0000 Pb++
-        log_k           -19.9744
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Pb3(PO4)2
-#	Enthalpy of formation:	0 kcal/mol
-
-Pb3SO6
-       Pb3SO6 +4.0000 H+  =  + 1.0000 SO4-- + 2.0000 H2O + 3.0000 Pb++
-        log_k           10.5981
-	-delta_H	-79.3438	kJ/mol	# Calculated enthalpy of reaction	Pb3SO6
-#	Enthalpy of formation:	-1399.17 kJ/mol
-        -analytic -5.3308e+000 -1.8639e-002 3.0245e+003 4.5760e+000 5.1362e+001
-#       -Range:  0-200
-
-Pb4Cl2(OH)6
-       Pb4Cl2(OH)6 +6.0000 H+  =  + 2.0000 Cl- + 4.0000 Pb++ + 6.0000 H2O
-        log_k           17.2793
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Pb4Cl2(OH)6
-#	Enthalpy of formation:	0 kcal/mol
-
-Pb4O(PO4)2
-       Pb4O(PO4)2 +4.0000 H+  =  + 1.0000 H2O + 2.0000 HPO4-- + 4.0000 Pb++
-        log_k           -12.5727
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Pb4O(PO4)2
-#	Enthalpy of formation:	0 kcal/mol
-
-Pb4SO7
-       Pb4SO7 +6.0000 H+  =  + 1.0000 SO4-- + 3.0000 H2O + 4.0000 Pb++
-        log_k           21.7354
-	-delta_H	-136.566	kJ/mol	# Calculated enthalpy of reaction	Pb4SO7
-#	Enthalpy of formation:	-1626.87 kJ/mol
-        -analytic -2.6884e+001 -2.1429e-002 6.8390e+003 1.2951e+001 1.1614e+002
-#       -Range:  0-200
-
-PbBr2
-       PbBr2  =  + 1.0000 Pb++ + 2.0000 Br-
-        log_k           -5.2413
-	-delta_H	36.3838	kJ/mol	# Calculated enthalpy of reaction	PbBr2
-#	Enthalpy of formation:	-278.47 kJ/mol
-        -analytic 3.0977e+001 -1.6567e-002 -4.2879e+003 -6.8329e+000 -7.2825e+001
-#       -Range:  0-200
-
-PbBrF
-       PbBrF  =  + 1.0000 Br- + 1.0000 F- + 1.0000 Pb++
-        log_k           -8.0418
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	PbBrF
-#	Enthalpy of formation:	0 kcal/mol
-
-PbCO3.PbO
-       PbCO3.PbO +3.0000 H+  =  + 1.0000 H2O + 1.0000 HCO3- + 2.0000 Pb++
-        log_k           9.6711
-	-delta_H	-55.4286	kJ/mol	# Calculated enthalpy of reaction	PbCO3.PbO
-#	Enthalpy of formation:	-918.502 kJ/mol
-        -analytic -4.2160e+001 -1.4124e-002 3.8661e+003 1.7404e+001 6.5667e+001
-#       -Range:  0-200
-
-PbF2
-       PbF2  =  + 1.0000 Pb++ + 2.0000 F-
-        log_k           -5.2047
-	-delta_H	-5.83772	kJ/mol	# Calculated enthalpy of reaction	PbF2
-#	Enthalpy of formation:	-663.937 kJ/mol
-        -analytic -2.2712e+002 -7.9552e-002 5.2198e+003 9.2173e+001 8.1516e+001
-#       -Range:  0-300
-
-PbFCl
-       PbFCl  =  + 1.0000 Cl- + 1.0000 F- + 1.0000 Pb++
-        log_k           -8.9820
-	-delta_H	33.1852	kJ/mol	# Calculated enthalpy of reaction	PbFCl
-#	Enthalpy of formation:	-534.692 kJ/mol
-        -analytic 6.1688e+000 -2.0732e-002 -3.4666e+003 1.0697e+000 -5.8869e+001
-#       -Range:  0-200
-
-PbHPO4
-       PbHPO4  =  + 1.0000 HPO4-- + 1.0000 Pb++
-        log_k           -15.7275
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	PbHPO4
-#	Enthalpy of formation:	0 kcal/mol
-
-PbI2
-       PbI2  =  + 1.0000 Pb++ + 2.0000 I-
-        log_k           -8.0418
-	-delta_H	62.5717	kJ/mol	# Calculated enthalpy of reaction	PbI2
-#	Enthalpy of formation:	-175.456 kJ/mol
-        -analytic 1.5277e+001 -2.0582e-002 -5.1256e+003 0.0000e+000 0.0000e+000
-#       -Range:  0-200
-
-PbSO4(NH3)2
-       PbSO4(NH3)2  =  + 1.0000 Pb++ + 1.0000 SO4-- + 2.0000 NH3
-        log_k           -2.0213
-	-delta_H	28.284	kJ/mol	# Calculated enthalpy of reaction	PbSO4(NH3)2
-#	Enthalpy of formation:	-1099.64 kJ/mol
-        -analytic 3.5718e-001 -1.0192e-002 -2.0095e+003 2.9853e+000 -3.4124e+001
-#       -Range:  0-200
-
-PbSO4(NH3)4
-       PbSO4(NH3)4  =  + 1.0000 Pb++ + 1.0000 SO4-- + 4.0000 NH3
-        log_k           1.5024
-	-delta_H	31.155	kJ/mol	# Calculated enthalpy of reaction	PbSO4(NH3)4
-#	Enthalpy of formation:	-1265.18 kJ/mol
-        -analytic -4.1080e+001 -7.2307e-003 6.6637e+001 1.7984e+001 1.1460e+000
-#       -Range:  0-200
-
-PbSeO4
-       PbSeO4  =  + 1.0000 Pb++ + 1.0000 SeO4--
-        log_k           -6.9372
-	-delta_H	10.8967	kJ/mol	# Calculated enthalpy of reaction	PbSeO4
-#	Enthalpy of formation:	-609.125 kJ/mol
-        -analytic 3.1292e+001 -1.4192e-002 -3.0980e+003 -9.5448e+000 -5.2618e+001
-#       -Range:  0-200
-
-Pd
-       Pd +2.0000 H+ +0.5000 O2  =  + 1.0000 H2O + 1.0000 Pd++
-        log_k           12.0688
-	-delta_H	-103.709	kJ/mol	# Calculated enthalpy of reaction	Pd
-#	Enthalpy of formation:	0 kcal/mol
-        -analytic -6.2530e+001 -1.9774e-002 6.7013e+003 2.3441e+001 1.0459e+002
-#       -Range:  0-300
-
-PdO
-       PdO +2.0000 H+  =  + 1.0000 H2O + 1.0000 Pd++
-        log_k           0.0643
-	-delta_H	-24.422	kJ/mol	# Calculated enthalpy of reaction	PdO
-#	Enthalpy of formation:	-20.4 kcal/mol
-        -analytic -8.8921e+001 -1.9031e-002 3.8537e+003 3.3028e+001 6.0159e+001
-#       -Range:  0-300
-
-Penroseite
-        NiSe2 +1.0000 H2O  =  + 0.5000 O2 + 1.0000 Ni++ + 2.0000 H+ + 2.0000 Se--
-        log_k           -98.8004
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Penroseite
-#	Enthalpy of formation:	-26 kcal/mol
-        -analytic -4.7339e+001 -1.2035e-002 -2.3589e+004 1.2624e+001 -3.6808e+002
-#       -Range:  0-300
-
-Pentahydrite
-        MgSO4:5H2O  =  + 1.0000 Mg++ + 1.0000 SO4-- + 5.0000 H2O
-        log_k           -1.3872
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Pentahydrite
-#	Enthalpy of formation:	0 kcal/mol
-
-Periclase
-        MgO +2.0000 H+  =  + 1.0000 H2O + 1.0000 Mg++
-        log_k           21.3354
-	-delta_H	-150.139	kJ/mol	# Calculated enthalpy of reaction	Periclase
-#	Enthalpy of formation:	-143.8 kcal/mol
-        -analytic -8.8465e+001 -1.8390e-002 1.0414e+004 3.2469e+001 1.6253e+002
-#       -Range:  0-300
-
-Petalite
-        LiAlSi4O10 +4.0000 H+  =  + 1.0000 Al+++ + 1.0000 Li+ + 2.0000 H2O + 4.0000 SiO2
-        log_k           -3.8153
-	-delta_H	-13.1739	kJ/mol	# Calculated enthalpy of reaction	Petalite
-#	Enthalpy of formation:	-4886.15 kJ/mol
-        -analytic -6.6355e+000 2.4316e-002 1.5949e+004 -1.3341e+001 -2.2265e+006
-#       -Range:  0-300
-
-Phlogopite
-        KAlMg3Si3O10(OH)2 +10.0000 H+  =  + 1.0000 Al+++ + 1.0000 K+ + 3.0000 Mg++ + 3.0000 SiO2 + 6.0000 H2O
-        log_k           37.4400
-	-delta_H	-310.503	kJ/mol	# Calculated enthalpy of reaction	Phlogopite
-#	Enthalpy of formation:	-1488.07 kcal/mol
-        -analytic -8.7730e+001 -1.7253e-002 2.3748e+004 2.4465e+001 -8.9045e+005
-#       -Range:  0-300
-
-Phosgenite
-        Pb2(CO3)Cl2 +1.0000 H+  =  + 1.0000 HCO3- + 2.0000 Cl- + 2.0000 Pb++
-        log_k           -9.6355
-	-delta_H	49.0844	kJ/mol	# Calculated enthalpy of reaction	Phosgenite
-#	Enthalpy of formation:	-1071.34 kJ/mol
-        -analytic 3.4909e+000 -2.9365e-002 -4.6327e+003 4.5068e+000 -7.8671e+001
-#       -Range:  0-200
-
-Picromerite
-        K2Mg(SO4)2:6H2O  =  + 1.0000 Mg++ + 2.0000 K+ + 2.0000 SO4-- + 6.0000 H2O
-        log_k           -4.4396
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Picromerite
-#	Enthalpy of formation:	0 kcal/mol
-
-Pirssonite
-        Na2Ca(CO3)2:2H2O +2.0000 H+  =  + 1.0000 Ca++ + 2.0000 H2O + 2.0000 HCO3- + 2.0000 Na+
-        log_k           11.3230
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Pirssonite
-#	Enthalpy of formation:	0 kcal/mol
-
-Plattnerite
-        PbO2 +4.0000 H+  =  + 1.0000 Pb++++ + 2.0000 H2O
-        log_k           -7.9661
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Plattnerite
-#	Enthalpy of formation:	-277.363 kJ/mol
-
-Plumbogummite
-        PbAl3(PO4)2(OH)5:H2O +7.0000 H+  =  + 1.0000 Pb++ + 2.0000 HPO4-- + 3.0000 Al+++ + 6.0000 H2O
-        log_k           -8.1463
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Plumbogummite
-#	Enthalpy of formation:	0 kcal/mol
-
-Pm
-       Pm +3.0000 H+ +0.7500 O2  =  + 1.0000 Pm+++ + 1.5000 H2O
-        log_k           180.6737
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Pm
-#	Enthalpy of formation:	0 kcal/mol
-
-Pm(OH)3
-       Pm(OH)3 +3.0000 H+  =  + 1.0000 Pm+++ + 3.0000 H2O
-        log_k           17.4852
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Pm(OH)3
-#	Enthalpy of formation:	0 kcal/mol
-
-Pm(OH)3(am)
-       Pm(OH)3 +3.0000 H+  =  + 1.0000 Pm+++ + 3.0000 H2O
-        log_k           18.2852
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Pm(OH)3(am)
-#	Enthalpy of formation:	0 kcal/mol
-
-Pm2(CO3)3
-       Pm2(CO3)3 +3.0000 H+  =  + 2.0000 Pm+++ + 3.0000 HCO3-
-        log_k           -3.5636
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Pm2(CO3)3
-#	Enthalpy of formation:	0 kcal/mol
-
-Pm2O3
-       Pm2O3 +6.0000 H+  =  + 2.0000 Pm+++ + 3.0000 H2O
-        log_k           48.8000
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Pm2O3
-#	Enthalpy of formation:	0 kcal/mol
-
-PmF3:.5H2O
-       PmF3:.5H2O  =  + 0.5000 H2O + 1.0000 Pm+++ + 3.0000 F-
-        log_k           -18.1000
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	PmF3:.5H2O
-#	Enthalpy of formation:	0 kcal/mol
-
-PmPO4:10H2O
-       PmPO4:10H2O +1.0000 H+  =  + 1.0000 HPO4-- + 1.0000 Pm+++ + 10.0000 H2O
-        log_k           -12.1782
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	PmPO4:10H2O
-#	Enthalpy of formation:	0 kcal/mol
-
-Polydymite
-        Ni3S4 +2.0000 H+  =  + 1.0000 S2-- + 2.0000 HS- + 3.0000 Ni++
-        log_k           -48.9062
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Polydymite
-#	Enthalpy of formation:	-78.014 kcal/mol
-        -analytic -1.8030e+001 -4.6945e-002 -1.1557e+004 8.8339e+000 -1.9625e+002
-#       -Range:  0-200
-
-Polyhalite
-        K2MgCa2(SO4)4:2H2O  =  + 1.0000 Mg++ + 2.0000 Ca++ + 2.0000 H2O + 2.0000 K+ + 4.0000 SO4--
-        log_k           -14.3124
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Polyhalite
-#	Enthalpy of formation:	0 kcal/mol
-
-Portlandite
-        Ca(OH)2 +2.0000 H+  =  + 1.0000 Ca++ + 2.0000 H2O
-        log_k           22.5552
-	-delta_H	-128.686	kJ/mol	# Calculated enthalpy of reaction	Portlandite
-#	Enthalpy of formation:	-986.074 kJ/mol
-        -analytic -8.3848e+001 -1.8373e-002 9.3154e+003 3.2584e+001 1.4538e+002
-#       -Range:  0-300
-
-Pr
-       Pr +3.0000 H+ +0.7500 O2  =  + 1.0000 Pr+++ + 1.5000 H2O
-        log_k           183.6893
-	-delta_H	-1125.92	kJ/mol	# Calculated enthalpy of reaction	Pr
-#	Enthalpy of formation:	0 kJ/mol
-        -analytic -4.1136e+002 -7.5853e-002 7.9974e+004 1.4718e+002 -1.3148e+006
-#       -Range:  0-300
-
-Pr(OH)3
-       Pr(OH)3 +3.0000 H+  =  + 1.0000 Pr+++ + 3.0000 H2O
-        log_k           19.5852
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Pr(OH)3
-#	Enthalpy of formation:	0 kcal/mol
-
-Pr(OH)3(am)
-       Pr(OH)3 +3.0000 H+  =  + 1.0000 Pr+++ + 3.0000 H2O
-        log_k           21.0852
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Pr(OH)3(am)
-#	Enthalpy of formation:	0 kcal/mol
-
-Pr2(CO3)3
-       Pr2(CO3)3 +3.0000 H+  =  + 2.0000 Pr+++ + 3.0000 HCO3-
-        log_k           -3.8136
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Pr2(CO3)3
-#	Enthalpy of formation:	0 kcal/mol
-
-Pr2O3
-       Pr2O3 +6.0000 H+  =  + 2.0000 Pr+++ + 3.0000 H2O
-        log_k           61.4000
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Pr2O3
-#	Enthalpy of formation:	0 kcal/mol
-
-PrF3:.5H2O
-       PrF3:.5H2O  =  + 0.5000 H2O + 1.0000 Pr+++ + 3.0000 F-
-        log_k           -18.7000
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	PrF3:.5H2O
-#	Enthalpy of formation:	0 kcal/mol
-
-PrPO4:10H2O
-       PrPO4:10H2O +1.0000 H+  =  + 1.0000 HPO4-- + 1.0000 Pr+++ + 10.0000 H2O
-        log_k           -12.2782
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	PrPO4:10H2O
-#	Enthalpy of formation:	0 kcal/mol
-
-Prehnite
-        Ca2Al2Si3O10(OH)2 +10.0000 H+  =  + 2.0000 Al+++ + 2.0000 Ca++ + 3.0000 SiO2 + 6.0000 H2O
-        log_k           32.9305
-	-delta_H	-311.875	kJ/mol	# Calculated enthalpy of reaction	Prehnite
-#	Enthalpy of formation:	-1481.65 kcal/mol
-        -analytic -3.5763e+001 -2.1396e-002 2.0167e+004 6.3554e+000 -7.4967e+005
-#       -Range:  0-300
-
-Przhevalskite
-        Pb(UO2)2(PO4)2 +2.0000 H+  =  + 1.0000 Pb++ + 2.0000 HPO4-- + 2.0000 UO2++
-        log_k           -20.0403
-	-delta_H	-71.1058	kJ/mol	# Calculated enthalpy of reaction	Przhevalskite
-#	Enthalpy of formation:	-1087.51 kcal/mol
-        -analytic -2.9817e+001 -4.0756e-002 1.0077e+003 7.4885e+000 1.7122e+001
-#       -Range:  0-200
-
-Pseudowollastonite
-        CaSiO3 +2.0000 H+  =  + 1.0000 Ca++ + 1.0000 H2O + 1.0000 SiO2
-        log_k           13.9997
-	-delta_H	-79.4625	kJ/mol	# Calculated enthalpy of reaction	Pseudowollastonite
-#	Enthalpy of formation:	-388.9 kcal/mol
-        -analytic 2.6691e+001 6.3323e-003 5.5723e+003 -1.1822e+001 -3.6038e+005
-#       -Range:  0-300
-
-Pu
-       Pu +4.0000 H+ +1.0000 O2  =  + 1.0000 Pu++++ + 2.0000 H2O
-        log_k           170.3761
-	-delta_H	-1095.44	kJ/mol	# Calculated enthalpy of reaction	Pu
-#	Enthalpy of formation:	0 kJ/mol
-        -analytic -1.9321e+002 -3.4314e-002 6.6737e+004 6.3552e+001 -6.4737e+005
-#       -Range:  0-300
-
-Pu(HPO4)2
-       Pu(HPO4)2  =  + 1.0000 Pu++++ + 2.0000 HPO4--
-        log_k           -27.7025
-	-delta_H	-33.4449	kJ/mol	# Calculated enthalpy of reaction	Pu(HPO4)2
-#	Enthalpy of formation:	-3086.61 kJ/mol
-        -analytic -3.6565e+002 -1.3961e-001 7.9105e+003 1.4265e+002 1.2354e+002
-#       -Range:  0-300
-
-Pu(OH)3
-       Pu(OH)3 +3.0000 H+  =  + 1.0000 Pu+++ + 3.0000 H2O
-        log_k           22.4499
-	-delta_H	-148.067	kJ/mol	# Calculated enthalpy of reaction	Pu(OH)3
-#	Enthalpy of formation:	-1301 kJ/mol
-        -analytic -6.1342e+001 -8.6952e-003 9.7733e+003 2.1664e+001 1.5252e+002
-#       -Range:  0-300
-
-Pu(OH)4
-       Pu(OH)4 +4.0000 H+  =  + 1.0000 Pu++++ + 4.0000 H2O
-        log_k           0.7578
-	-delta_H	-68.6543	kJ/mol	# Calculated enthalpy of reaction	Pu(OH)4
-#	Enthalpy of formation:	-1610.59 kJ/mol
-        -analytic -9.3473e+001 -1.0579e-002 6.5974e+003 3.0415e+001 1.0297e+002
-#       -Range:  0-300
-
-Pu2O3
-       Pu2O3 +6.0000 H+  =  + 2.0000 Pu+++ + 3.0000 H2O
-        log_k           48.1332
-	-delta_H	-360.26	kJ/mol	# Calculated enthalpy of reaction	Pu2O3
-#	Enthalpy of formation:	-1680.36 kJ/mol
-        -analytic -8.7831e+001 -1.9784e-002 2.0832e+004 2.9096e+001 3.2509e+002
-#       -Range:  0-300
-
-PuF3
-       PuF3  =  + 1.0000 Pu+++ + 3.0000 F-
-        log_k           -10.1872
-	-delta_H	-46.2608	kJ/mol	# Calculated enthalpy of reaction	PuF3
-#	Enthalpy of formation:	-1551.33 kJ/mol
-        -analytic -3.1104e+002 -1.0854e-001 8.7435e+003 1.2279e+002 1.3653e+002
-#       -Range:  0-300
-
-PuF4
-       PuF4  =  + 1.0000 Pu++++ + 4.0000 F-
-        log_k           -13.2091
-	-delta_H	-100.039	kJ/mol	# Calculated enthalpy of reaction	PuF4
-#	Enthalpy of formation:	-1777.24 kJ/mol
-        -analytic -4.3072e+002 -1.4500e-001 1.4076e+004 1.6709e+002 2.1977e+002
-#       -Range:  0-300
-
-PuO2
-       PuO2 +4.0000 H+  =  + 1.0000 Pu++++ + 2.0000 H2O
-        log_k           -7.3646
-	-delta_H	-51.8827	kJ/mol	# Calculated enthalpy of reaction	PuO2
-#	Enthalpy of formation:	-1055.69 kJ/mol
-        -analytic -7.1933e+001 -1.1841e-002 4.4494e+003 2.1491e+001 6.9450e+001
-#       -Range:  0-300
-
-PuO2(OH)2
-       PuO2(OH)2 +2.0000 H+  =  + 1.0000 PuO2++ + 2.0000 H2O
-        log_k           3.5499
-	-delta_H	-35.7307	kJ/mol	# Calculated enthalpy of reaction	PuO2(OH)2
-#	Enthalpy of formation:	-1357.52 kJ/mol
-        -analytic -2.6536e+001 -1.6542e-003 2.8262e+003 8.5277e+000 4.4108e+001
-#       -Range:  0-300
-
-PuO2HPO4
-       PuO2HPO4  =  + 1.0000 HPO4-- + 1.0000 PuO2++
-        log_k           -12.6074
-	-delta_H	-10.108	kJ/mol	# Calculated enthalpy of reaction	PuO2HPO4
-#	Enthalpy of formation:	-2103.55 kJ/mol
-        -analytic -1.6296e+002 -6.6166e-002 3.0557e+003 6.4577e+001 4.7729e+001
-#       -Range:  0-300
-
-PuO2OH(am)
-       PuO2OH +1.0000 H+  =  + 1.0000 H2O + 1.0000 PuO2+
-        log_k           5.4628
-	-delta_H	-42.4933	kJ/mol	# Calculated enthalpy of reaction	PuO2OH(am)
-#	Enthalpy of formation:	-1157.53 kJ/mol
-        -analytic -3.1316e+000 6.7573e-003 2.6884e+003 -9.8622e-001 4.1951e+001
-#       -Range:  0-300
-
-Pyrite
-        FeS2 +1.0000 H2O  =  + 0.2500 H+ + 0.2500 SO4-- + 1.0000 Fe++ + 1.7500 HS-
-        log_k           -24.6534
-	-delta_H	109.535	kJ/mol	# Calculated enthalpy of reaction	Pyrite
-#	Enthalpy of formation:	-41 kcal/mol
-        -analytic -2.4195e+002 -8.7948e-002 -6.2911e+002 9.9248e+001 -9.7454e+000
-#       -Range:  0-300
-
-Pyrolusite
-        MnO2  =  + 0.5000 Mn++ + 0.5000 MnO4--
-        log_k           -17.6439
-	-delta_H	83.3804	kJ/mol	# Calculated enthalpy of reaction	Pyrolusite
-#	Enthalpy of formation:	-520.031 kJ/mol
-        -analytic -1.1541e+002 -4.1665e-002 -1.8960e+003 4.7094e+001 -2.9551e+001
-#       -Range:  0-300
-
-Pyromorphite
-        Pb5(PO4)3Cl +3.0000 H+  =  + 1.0000 Cl- + 3.0000 HPO4-- + 5.0000 Pb++
-        log_k           -47.8954
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Pyromorphite
-#	Enthalpy of formation:	0 kcal/mol
-
-Pyromorphite-OH
-        Pb5(OH)(PO4)3 +4.0000 H+  =  + 1.0000 H2O + 3.0000 HPO4-- + 5.0000 Pb++
-        log_k           -26.2653
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Pyromorphite-OH
-#	Enthalpy of formation:	0 kcal/mol
-
-Pyrophyllite
-        Al2Si4O10(OH)2 +6.0000 H+  =  + 2.0000 Al+++ + 4.0000 H2O + 4.0000 SiO2
-        log_k           0.4397
-	-delta_H	-102.161	kJ/mol	# Calculated enthalpy of reaction	Pyrophyllite
-#	Enthalpy of formation:	-1345.31 kcal/mol
-        -analytic 1.1066e+001 1.2707e-002 1.6417e+004 -1.9596e+001 -1.8791e+006
-#       -Range:  0-300
-
-Pyrrhotite
-        FeS +1.0000 H+  =  + 1.0000 Fe++ + 1.0000 HS-
-        log_k           -3.7193
-	-delta_H	-7.9496	kJ/mol	# Calculated enthalpy of reaction	Pyrrhotite
-#	Enthalpy of formation:	-24 kcal/mol
-        -analytic -1.5785e+002 -5.2258e-002 3.9711e+003 6.3195e+001 6.2012e+001
-#       -Range:  0-300
-
-Quartz
-        SiO2  =  + 1.0000 SiO2
-        log_k           -3.9993
-	-delta_H	32.949	kJ/mol	# Calculated enthalpy of reaction	Quartz
-#	Enthalpy of formation:	-217.65 kcal/mol
-        -analytic 7.7698e-002 1.0612e-002 3.4651e+003 -4.3551e+000 -7.2138e+005
-#       -Range:  0-300
-
-Ra
-       Ra +2.0000 H+ +0.5000 O2  =  + 1.0000 H2O + 1.0000 Ra++
-        log_k           141.3711
-	-delta_H	-807.374	kJ/mol	# Calculated enthalpy of reaction	Ra
-#	Enthalpy of formation:	0 kJ/mol
-        -analytic 4.9867e+001 5.9412e-003 4.0293e+004 -1.8356e+001 6.8421e+002
-#       -Range:  0-200
-
-Ra(NO3)2
-       Ra(NO3)2  =  + 1.0000 Ra++ + 2.0000 NO3-
-        log_k           -2.2419
-	-delta_H	50.4817	kJ/mol	# Calculated enthalpy of reaction	Ra(NO3)2
-#	Enthalpy of formation:	-991.706 kJ/mol
-        -analytic 2.2001e+001 -9.5263e-003 -3.9389e+003 -3.3143e+000 -6.6896e+001
-#       -Range:  0-200
-
-RaCl2:2H2O
-       RaCl2:2H2O  =  + 1.0000 Ra++ + 2.0000 Cl- + 2.0000 H2O
-        log_k           -0.7647
-	-delta_H	32.6266	kJ/mol	# Calculated enthalpy of reaction	RaCl2:2H2O
-#	Enthalpy of formation:	-1466.07 kJ/mol
-        -analytic -2.5033e+001 -1.8918e-002 -1.5713e+003 1.4213e+001 -2.6673e+001
-#       -Range:  0-200
-
-RaSO4
-       RaSO4  =  + 1.0000 Ra++ + 1.0000 SO4--
-        log_k           -10.4499
-	-delta_H	40.309	kJ/mol	# Calculated enthalpy of reaction	RaSO4
-#	Enthalpy of formation:	-1477.51 kJ/mol
-        -analytic 4.8025e+001 -1.1376e-002 -5.1347e+003 -1.5306e+001 -8.7211e+001
-#       -Range:  0-200
-
-Rankinite
-        Ca3Si2O7 +6.0000 H+  =  + 2.0000 SiO2 + 3.0000 Ca++ + 3.0000 H2O
-        log_k           51.9078
-	-delta_H	-302.089	kJ/mol	# Calculated enthalpy of reaction	Rankinite
-#	Enthalpy of formation:	-941.7 kcal/mol
-        -analytic -9.6393e+001 -1.6592e-002 2.4832e+004 3.2541e+001 -9.4630e+005
-#       -Range:  0-300
-
-Rb
-       Rb +1.0000 H+ +0.2500 O2  =  + 0.5000 H2O + 1.0000 Rb+
-        log_k           71.1987
-	-delta_H	-391.009	kJ/mol	# Calculated enthalpy of reaction	Rb
-#	Enthalpy of formation:	0 kJ/mol
-        -analytic -2.1179e+001 -8.7978e-003 2.0934e+004 1.0011e+001 3.2667e+002
-#       -Range:  0-300
-
-Rb2UO4
-       Rb2UO4 +4.0000 H+  =  + 1.0000 UO2++ + 2.0000 H2O + 2.0000 Rb+
-        log_k           34.0089
-	-delta_H	-170.224	kJ/mol	# Calculated enthalpy of reaction	Rb2UO4
-#	Enthalpy of formation:	-1922.7 kJ/mol
-        -analytic -3.8205e+001 3.1862e-003 1.0973e+004 1.3925e+001 1.8636e+002
-#       -Range:  0-200
-
-Re
-       Re +1.7500 O2 +0.5000 H2O  =  + 1.0000 H+ + 1.0000 ReO4-
-        log_k           105.9749
-	-delta_H	-623.276	kJ/mol	# Calculated enthalpy of reaction	Re
-#	Enthalpy of formation:	0 kJ/mol
-        -analytic 1.4535e+001 -2.9877e-002 2.9910e+004 0.0000e+000 0.0000e+000
-#       -Range:  0-300
-
-Realgar
-        AsS +2.0000 H2O  =  + 0.5000 S2O4-- + 1.0000 AsH3 + 1.0000 H+
-        log_k           -60.2768
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Realgar
-#	Enthalpy of formation:	-71.406 kJ/mol
-
-Rhodochrosite
-        MnCO3 +1.0000 H+  =  + 1.0000 HCO3- + 1.0000 Mn++
-        log_k           -0.1928
-	-delta_H	-21.3426	kJ/mol	# Calculated enthalpy of reaction	Rhodochrosite
-#	Enthalpy of formation:	-212.521 kcal/mol
-        -analytic -1.6195e+002 -4.9344e-002 5.0937e+003 6.4402e+001 7.9531e+001
-#       -Range:  0-300
-
-Rhodonite
-        MnSiO3 +2.0000 H+  =  + 1.0000 H2O + 1.0000 Mn++ + 1.0000 SiO2
-        log_k           9.7301
-	-delta_H	-64.7121	kJ/mol	# Calculated enthalpy of reaction	Rhodonite
-#	Enthalpy of formation:	-1319.42 kJ/mol
-        -analytic 2.0585e+001 4.9941e-003 4.5816e+003 -9.8212e+000 -3.0658e+005
-#       -Range:  0-300
-
-Ripidolite-14A
-        Mg3Fe2Al2Si3O10(OH)8 +16.0000 H+  =  + 2.0000 Al+++ + 2.0000 Fe++ + 3.0000 Mg++ + 3.0000 SiO2 + 12.0000 H2O
-        log_k           60.9638
-	-delta_H	-572.472	kJ/mol	# Calculated enthalpy of reaction	Ripidolite-14A
-#	Enthalpy of formation:	-1947.87 kcal/mol
-        -analytic -1.8376e+002 -6.1934e-002 3.2458e+004 6.2290e+001 5.0653e+002
-#       -Range:  0-300
-
-Ripidolite-7A
-        Mg3Fe2Al2Si3O10(OH)8 +16.0000 H+  =  + 2.0000 Al+++ + 2.0000 Fe++ + 3.0000 Mg++ + 3.0000 SiO2 + 12.0000 H2O
-        log_k           64.3371
-	-delta_H	-586.325	kJ/mol	# Calculated enthalpy of reaction	Ripidolite-7A
-#	Enthalpy of formation:	-1944.56 kcal/mol
-        -analytic -1.9557e+002 -6.3779e-002 3.3634e+004 6.7057e+001 5.2489e+002
-#       -Range:  0-300
-
-Romarchite
-        SnO +2.0000 H+  =  + 1.0000 H2O + 1.0000 Sn++
-        log_k           1.3625
-	-delta_H	-8.69017	kJ/mol	# Calculated enthalpy of reaction	Romarchite
-#	Enthalpy of formation:	-68.34 kcal/mol
-        -analytic -6.3187e+001 -1.5821e-002 2.2786e+003 2.4900e+001 3.5574e+001
-#       -Range:  0-300
-
-Ru
-       Ru +2.0000 H+ +0.5000 O2  =  + 1.0000 H2O + 1.0000 Ru++
-        log_k           16.6701
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Ru
-#	Enthalpy of formation:	0 kJ/mol
-
-Ru(OH)3:H2O(am)
-       Ru(OH)3:H2O +3.0000 H+  =  + 1.0000 Ru+++ + 4.0000 H2O
-        log_k           1.6338
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Ru(OH)3:H2O(am)
-#	Enthalpy of formation:	0 kcal/mol
-
-RuBr3
-       RuBr3  =  + 1.0000 Ru+++ + 3.0000 Br-
-        log_k           3.1479
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	RuBr3
-#	Enthalpy of formation:	-147.76 kJ/mol
-
-RuCl3
-       RuCl3  =  + 1.0000 Ru+++ + 3.0000 Cl-
-        log_k           10.8215
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	RuCl3
-#	Enthalpy of formation:	-221.291 kJ/mol
-
-RuI3
-       RuI3  =  + 1.0000 Ru+++ + 3.0000 I-
-        log_k           -12.4614
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	RuI3
-#	Enthalpy of formation:	-58.425 kJ/mol
-
-RuO2
-       RuO2 +2.0000 H+  =  + 1.0000 Ru(OH)2++
-        log_k           -5.4835
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	RuO2
-#	Enthalpy of formation:	-307.233 kJ/mol
-
-RuO2:2H2O(am)
-       RuO2:2H2O +2.0000 H+  =  + 1.0000 Ru(OH)2++ + 2.0000 H2O
-        log_k           0.9045
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	RuO2:2H2O(am)
-#	Enthalpy of formation:	0 kcal/mol
-
-RuO4
-       RuO4  =  + 1.0000 RuO4
-        log_k           -0.9636
-	-delta_H	6.305	kJ/mol	# Calculated enthalpy of reaction	RuO4
-#	Enthalpy of formation:	-244.447 kJ/mol
-
-RuSe2
-       RuSe2 +2.0000 H2O  =  + 1.0000 Ru(OH)2++ + 2.0000 H+ + 2.0000 Se--
-        log_k           -113.7236
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	RuSe2
-#	Enthalpy of formation:	-146.274 kJ/mol
-
-Rutherfordine
-        UO2CO3 +1.0000 H+  =  + 1.0000 HCO3- + 1.0000 UO2++
-        log_k           -4.1064
-	-delta_H	-19.4032	kJ/mol	# Calculated enthalpy of reaction	Rutherfordine
-#	Enthalpy of formation:	-1689.53 kJ/mol
-        -analytic -8.8224e+001 -3.1434e-002 2.6675e+003 3.4161e+001 4.1650e+001
-#       -Range:  0-300
-
-Rutile
-        TiO2 +2.0000 H2O  =  + 1.0000 Ti(OH)4
-        log_k           -9.6452
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Rutile
-#	Enthalpy of formation:	-226.107 kcal/mol
-
-S
-       S +1.0000 H2O  =  + 0.5000 O2 + 1.0000 H+ + 1.0000 HS-
-        log_k           -45.0980
-	-delta_H	263.663	kJ/mol	# Calculated enthalpy of reaction	S
-#	Enthalpy of formation:	0 kJ/mol
-        -analytic -8.8928e+001 -2.8454e-002 -1.1516e+004 3.6747e+001 -1.7966e+002
-#       -Range:  0-300
-
-Safflorite
-        CoAs2 +2.0000 H2O +1.0000 H+ +0.5000 O2  =  + 1.0000 AsH3 + 1.0000 Co++ + 1.0000 H2AsO3-
-        log_k           -3.6419
-	-delta_H	-52.7226	kJ/mol	# Calculated enthalpy of reaction	Safflorite
-#	Enthalpy of formation:	-23.087 kcal/mol
-
-Saleeite
-        Mg(UO2)2(PO4)2 +2.0000 H+  =  + 1.0000 Mg++ + 2.0000 HPO4-- + 2.0000 UO2++
-        log_k           -19.4575
-	-delta_H	-110.816	kJ/mol	# Calculated enthalpy of reaction	Saleeite
-#	Enthalpy of formation:	-1189.61 kcal/mol
-        -analytic -6.0028e+001 -4.4391e-002 3.9168e+003 1.6428e+001 6.6533e+001
-#       -Range:  0-200
-
-Sanbornite
-        BaSi2O5 +2.0000 H+  =  + 1.0000 Ba++ + 1.0000 H2O + 2.0000 SiO2
-        log_k           9.4753
-	-delta_H	-31.0845	kJ/mol	# Calculated enthalpy of reaction	Sanbornite
-#	Enthalpy of formation:	-2547.8 kJ/mol
-        -analytic -2.5381e+001 1.2999e-002 1.2330e+004 2.1053e+000 -1.3913e+006
-#       -Range:  0-300
-
-Sanidine_high
-        KAlSi3O8 +4.0000 H+  =  + 1.0000 Al+++ + 1.0000 K+ + 2.0000 H2O + 3.0000 SiO2
-        log_k           0.9239
-	-delta_H	-35.0284	kJ/mol	# Calculated enthalpy of reaction	Sanidine_high
-#	Enthalpy of formation:	-946.538 kcal/mol
-        -analytic -3.4889e+000 1.4495e-002 1.2856e+004 -9.8978e+000 -1.6572e+006
-#       -Range:  0-300
-
-Saponite-Ca
-        Ca.165Mg3Al.33Si3.67O10(OH)2 +7.3200 H+  =  + 0.1650 Ca++ + 0.3300 Al+++ + 3.0000 Mg++ + 3.6700 SiO2 + 4.6600 H2O
-        log_k           26.2900
-	-delta_H	-207.971	kJ/mol	# Calculated enthalpy of reaction	Saponite-Ca
-#	Enthalpy of formation:	-1436.51 kcal/mol
-        -analytic -4.6904e+001 6.2555e-003 2.2572e+004 5.3198e+000 -1.5725e+006
-#       -Range:  0-300
-
-Saponite-Cs
-        Cs.33Si3.67Al.33Mg3O10(OH)2 +7.3200 H+  =  + 0.3300 Al+++ + 0.3300 Cs+ + 3.0000 Mg++ + 3.6700 SiO2 + 4.6600 H2O
-        log_k           25.8528
-	-delta_H	-195.407	kJ/mol	# Calculated enthalpy of reaction	Saponite-Cs
-#	Enthalpy of formation:	-1438.44 kcal/mol
-        -analytic -7.7732e+001 -3.6418e-005 2.3346e+004 1.7578e+001 -1.6319e+006
-#       -Range:  0-300
-
-Saponite-H
-        H.33Mg3Al.33Si3.67O10(OH)2 +6.9900 H+  =  + 0.3300 Al+++ + 3.0000 Mg++ + 3.6700 SiO2 + 4.6600 H2O
-        log_k           25.3321
-	-delta_H	-200.235	kJ/mol	# Calculated enthalpy of reaction	Saponite-H
-#	Enthalpy of formation:	-1416.94 kcal/mol
-        -analytic -3.9828e+001 8.9566e-003 2.2165e+004 2.3941e+000 -1.5933e+006
-#       -Range:  0-300
-
-Saponite-K
-        K.33Mg3Al.33Si3.67O10(OH)2 +7.3200 H+  =  + 0.3300 Al+++ + 0.3300 K+ + 3.0000 Mg++ + 3.6700 SiO2 + 4.6600 H2O
-        log_k           26.0075
-	-delta_H	-196.402	kJ/mol	# Calculated enthalpy of reaction	Saponite-K
-#	Enthalpy of formation:	-1437.74 kcal/mol
-        -analytic 3.2113e+001 1.8392e-002 1.7918e+004 -2.2874e+001 -1.3542e+006
-#       -Range:  0-300
-
-Saponite-Mg
-        Mg3.165Al.33Si3.67O10(OH)2 +7.3200 H+  =  + 0.3300 Al+++ + 3.1650 Mg++ + 3.6700 SiO2 + 4.6600 H2O
-        log_k           26.2523
-	-delta_H	-210.822	kJ/mol	# Calculated enthalpy of reaction	Saponite-Mg
-#	Enthalpy of formation:	-1432.79 kcal/mol
-        -analytic 9.8888e+000 1.4320e-002 1.9418e+004 -1.5259e+001 -1.3716e+006
-#       -Range:  0-300
-
-Saponite-Na
-        Na.33Mg3Al.33Si3.67O10(OH)2 +7.3200 H+  =  + 0.3300 Al+++ + 0.3300 Na+ + 3.0000 Mg++ + 3.6700 SiO2 + 4.6600 H2O
-        log_k           26.3459
-	-delta_H	-201.401	kJ/mol	# Calculated enthalpy of reaction	Saponite-Na
-#	Enthalpy of formation:	-1435.61 kcal/mol
-        -analytic -6.7611e+001 4.7327e-003 2.3586e+004 1.2868e+001 -1.6493e+006
-#       -Range:  0-300
-
-Sb
-       Sb +1.5000 H2O +0.7500 O2  =  + 1.0000 Sb(OH)3
-        log_k           52.7918
-	-delta_H	-335.931	kJ/mol	# Calculated enthalpy of reaction	Sb
-#	Enthalpy of formation:	0 kJ/mol
-
-Sb(OH)3
-       Sb(OH)3  =  + 1.0000 Sb(OH)3
-        log_k           -7.0953
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Sb(OH)3
-#	Enthalpy of formation:	0 kcal/mol
-
-Sb2O3
-       Sb2O3 +3.0000 H2O  =  + 2.0000 Sb(OH)3
-        log_k           -8.9600
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Sb2O3
-#	Enthalpy of formation:	0 kcal/mol
-        -analytic 2.3982e+000 -7.6326e-005 -3.3787e+003 0.0000e+000 0.0000e+000
-#       -Range:  0-300
-
-Sb2O4
-       Sb2O4 +3.0000 H2O  =  + 0.5000 O2 + 2.0000 Sb(OH)3
-        log_k           -39.6139
-	-delta_H	211.121	kJ/mol	# Calculated enthalpy of reaction	Sb2O4
-#	Enthalpy of formation:	-907.251 kJ/mol
-
-Sb2O5
-       Sb2O5 +3.0000 H2O  =  + 1.0000 O2 + 2.0000 Sb(OH)3
-        log_k           -46.9320
-	-delta_H	269.763	kJ/mol	# Calculated enthalpy of reaction	Sb2O5
-#	Enthalpy of formation:	-971.96 kJ/mol
-
-Sb4O6(cubic)
-       Sb4O6 +6.0000 H2O  =  + 4.0000 Sb(OH)3
-        log_k           -19.6896
-	-delta_H	59.898	kJ/mol	# Calculated enthalpy of reaction	Sb4O6(cubic)
-#	Enthalpy of formation:	-1440.02 kJ/mol
-
-Sb4O6(orthorhombic)
-       Sb4O6 +6.0000 H2O  =  + 4.0000 Sb(OH)3
-        log_k           -17.0442
-	-delta_H	37.314	kJ/mol	# Calculated enthalpy of reaction	Sb4O6(orthorhombic)
-#	Enthalpy of formation:	-1417.44 kJ/mol
-
-SbBr3
-       SbBr3 +3.0000 H2O  =  + 1.0000 Sb(OH)3 + 3.0000 Br- + 3.0000 H+
-        log_k           1.0554
-	-delta_H	-21.5871	kJ/mol	# Calculated enthalpy of reaction	SbBr3
-#	Enthalpy of formation:	-259.197 kJ/mol
-
-SbCl3
-       SbCl3 +3.0000 H2O  =  + 1.0000 Sb(OH)3 + 3.0000 Cl- + 3.0000 H+
-        log_k           0.5878
-	-delta_H	-35.393	kJ/mol	# Calculated enthalpy of reaction	SbCl3
-#	Enthalpy of formation:	-382.12 kJ/mol
-
-Sc
-       Sc +3.0000 H+ +0.7500 O2  =  + 1.0000 Sc+++ + 1.5000 H2O
-        log_k           167.2700
-	-delta_H	-1033.87	kJ/mol	# Calculated enthalpy of reaction	Sc
-#	Enthalpy of formation:	0 kJ/mol
-        -analytic -6.6922e+001 -2.9150e-002 5.4559e+004 2.4189e+001 8.5137e+002
-#       -Range:  0-300
-
-Scacchite
-        MnCl2  =  + 1.0000 Mn++ + 2.0000 Cl-
-        log_k           8.7785
-	-delta_H	-73.4546	kJ/mol	# Calculated enthalpy of reaction	Scacchite
-#	Enthalpy of formation:	-481.302 kJ/mol
-        -analytic -2.3476e+002 -8.2437e-002 9.0088e+003 9.6128e+001 1.4064e+002
-#       -Range:  0-300
-
-Schoepite
-        UO3:2H2O +2.0000 H+  =  + 1.0000 UO2++ + 3.0000 H2O
-        log_k           4.8333
-	-delta_H	-50.415	kJ/mol	# Calculated enthalpy of reaction	Schoepite
-#	Enthalpy of formation:	-1826.1 kJ/mol
-        -analytic 1.3645e+001 1.0884e-002 2.5412e+003 -8.3167e+000 3.9649e+001
-#       -Range:  0-300
-
-Schoepite-dehy(.393)
-        UO3:.393H2O +2.0000 H+  =  + 1.0000 UO2++ + 1.3930 H2O
-        log_k           6.7243
-	-delta_H	-69.2728	kJ/mol	# Calculated enthalpy of reaction	Schoepite-dehy(.393)
-#	Enthalpy of formation:	-1347.9 kJ/mol
-        -analytic -5.6487e+001 -3.0358e-003 5.7044e+003 1.8179e+001 9.6887e+001
-#       -Range:  0-200
-
-Schoepite-dehy(.648)
-        UO3:.648H2O +2.0000 H+  =  + 1.0000 UO2++ + 1.6480 H2O
-        log_k           6.2063
-	-delta_H	-65.4616	kJ/mol	# Calculated enthalpy of reaction	Schoepite-dehy(.648)
-#	Enthalpy of formation:	-1424.6 kJ/mol
-        -analytic -6.3010e+001 -3.0276e-003 5.8033e+003 2.0471e+001 9.8569e+001
-#       -Range:  0-200
-
-Schoepite-dehy(.85)
-        UO3:.85H2O +2.0000 H+  =  + 1.0000 UO2++ + 1.8500 H2O
-        log_k           5.0970
-	-delta_H	-56.4009	kJ/mol	# Calculated enthalpy of reaction	Schoepite-dehy(.85)
-#	Enthalpy of formation:	-1491.4 kJ/mol
-        -analytic -6.7912e+001 -3.0420e-003 5.5690e+003 2.2323e+001 9.4593e+001
-#       -Range:  0-200
-
-Schoepite-dehy(.9)
-        UO3:.9H2O +2.0000 H+  =  + 1.0000 UO2++ + 1.9000 H2O
-        log_k           5.0167
-	-delta_H	-55.7928	kJ/mol	# Calculated enthalpy of reaction	Schoepite-dehy(.9)
-#	Enthalpy of formation:	-1506.3 kJ/mol
-        -analytic -1.5998e+001 -2.0144e-003 3.2910e+003 4.2751e+000 5.1358e+001
-#       -Range:  0-300
-
-Schoepite-dehy(1.0)
-        UO3:H2O +2.0000 H+  =  + 1.0000 UO2++ + 2.0000 H2O
-        log_k           5.1031
-	-delta_H	-57.4767	kJ/mol	# Calculated enthalpy of reaction	Schoepite-dehy(1.0)
-#	Enthalpy of formation:	-1533.2 kJ/mol
-        -analytic -7.2080e+001 -3.0503e-003 5.8024e+003 2.3695e+001 9.8557e+001
-#       -Range:  0-200
-
-Scolecite
-        CaAl2Si3O10:3H2O +8.0000 H+  =  + 1.0000 Ca++ + 2.0000 Al+++ + 3.0000 SiO2 + 7.0000 H2O
-        log_k           15.8767
-	-delta_H	-204.93	kJ/mol	# Calculated enthalpy of reaction	Scolecite
-#	Enthalpy of formation:	-6048.92 kJ/mol
-        -analytic 5.0656e+001 -3.1485e-003 1.0574e+004 -2.5663e+001 -5.2769e+005
-#       -Range:  0-300
-
-Se
-       Se +1.0000 H2O +1.0000 O2  =  + 1.0000 SeO3-- + 2.0000 H+
-        log_k           26.1436
-	-delta_H	-211.221	kJ/mol	# Calculated enthalpy of reaction	Se
-#	Enthalpy of formation:	0 kJ/mol
-        -analytic -9.5144e+001 -6.5681e-002 1.0736e+004 4.2358e+001 1.6755e+002
-#       -Range:  0-300
-
-Se2O5
-       Se2O5 +2.0000 H2O  =  + 1.0000 SeO3-- + 1.0000 SeO4-- + 4.0000 H+
-        log_k           9.5047
-	-delta_H	-123.286	kJ/mol	# Calculated enthalpy of reaction	Se2O5
-#	Enthalpy of formation:	-98.8 kcal/mol
-        -analytic 1.1013e+002 -2.4491e-002 -5.6147e+002 -3.6960e+001 -9.5719e+000
-#       -Range:  0-200
-
-SeCl4
-       SeCl4 +3.0000 H2O  =  + 1.0000 SeO3-- + 4.0000 Cl- + 6.0000 H+
-        log_k           14.4361
-	-delta_H	-131.298	kJ/mol	# Calculated enthalpy of reaction	SeCl4
-#	Enthalpy of formation:	-45.1 kcal/mol
-        -analytic -4.0215e+002 -1.8323e-001 1.3074e+004 1.7267e+002 2.0413e+002
-#       -Range:  0-300
-
-SeO3
-       SeO3 +1.0000 H2O  =  + 1.0000 SeO4-- + 2.0000 H+
-        log_k           19.2015
-	-delta_H	-143.022	kJ/mol	# Calculated enthalpy of reaction	SeO3
-#	Enthalpy of formation:	-40.7 kcal/mol
-        -analytic -1.4199e+002 -6.4398e-002 9.5505e+003 5.9941e+001 1.4907e+002
-#       -Range:  0-300
-
-Sellaite
-        MgF2  =  + 1.0000 Mg++ + 2.0000 F-
-        log_k           -9.3843
-	-delta_H	-12.4547	kJ/mol	# Calculated enthalpy of reaction	Sellaite
-#	Enthalpy of formation:	-1124.2 kJ/mol
-        -analytic -2.6901e+002 -8.5487e-002 6.8237e+003 1.0595e+002 1.0656e+002
-#       -Range:  0-300
-
-Sepiolite
-        Mg4Si6O15(OH)2:6H2O +8.0000 H+  =  + 4.0000 Mg++ + 6.0000 SiO2 + 11.0000 H2O
-        log_k           30.4439
-	-delta_H	-157.339	kJ/mol	# Calculated enthalpy of reaction	Sepiolite
-#	Enthalpy of formation:	-2418 kcal/mol
-        -analytic 1.8690e+001 4.7544e-002 2.6765e+004 -2.5301e+001 -2.6498e+006
-#       -Range:  0-300
-
-Shcherbinaite
-        V2O5 +2.0000 H+  =  + 1.0000 H2O + 2.0000 VO2+
-        log_k           -1.4520
-	-delta_H	-34.7917	kJ/mol	# Calculated enthalpy of reaction	Shcherbinaite
-#	Enthalpy of formation:	-1550.6 kJ/mol
-        -analytic -1.4791e+002 -2.2464e-002 6.6865e+003 5.2832e+001 1.0438e+002
-#       -Range:  0-300
-
-Si
-       Si +1.0000 O2  =  + 1.0000 SiO2
-        log_k           148.9059
-	-delta_H	-865.565	kJ/mol	# Calculated enthalpy of reaction	Si
-#	Enthalpy of formation:	0 kJ/mol
-        -analytic -5.7245e+002 -7.6302e-002 8.3516e+004 2.0045e+002 -2.8494e+006
-#       -Range:  0-300
-
-SiO2(am)
-       SiO2  =  + 1.0000 SiO2
-        log_k           -2.7136
-	-delta_H	20.0539	kJ/mol	# Calculated enthalpy of reaction	SiO2(am)
-#	Enthalpy of formation:	-214.568 kcal/mol
-        -analytic 1.2109e+000 7.0767e-003 2.3634e+003 -3.4449e+000 -4.8591e+005
-#       -Range:  0-300
-
-Siderite
-        FeCO3 +1.0000 H+  =  + 1.0000 Fe++ + 1.0000 HCO3-
-        log_k           -0.1920
-	-delta_H	-32.5306	kJ/mol	# Calculated enthalpy of reaction	Siderite
-#	Enthalpy of formation:	-179.173 kcal/mol
-        -analytic -1.5990e+002 -4.9361e-002 5.4947e+003 6.3032e+001 8.5787e+001
-#       -Range:  0-300
-
-Sillimanite
-        Al2SiO5 +6.0000 H+  =  + 1.0000 SiO2 + 2.0000 Al+++ + 3.0000 H2O
-        log_k           16.3080
-	-delta_H	-238.442	kJ/mol	# Calculated enthalpy of reaction	Sillimanite
-#	Enthalpy of formation:	-615.099 kcal/mol
-        -analytic -7.1610e+001 -3.2196e-002 1.2493e+004 2.2449e+001 1.9496e+002
-#       -Range:  0-300
-
-Sklodowskite
-        Mg(H3O)2(UO2)2(SiO4)2:4H2O +6.0000 H+  =  + 1.0000 Mg++ + 2.0000 SiO2 + 2.0000 UO2++ + 10.0000 H2O
-        log_k           13.7915
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Sklodowskite
-#	Enthalpy of formation:	0 kcal/mol
-
-Sm
-       Sm +2.0000 H+ +0.5000 O2  =  + 1.0000 H2O + 1.0000 Sm++
-        log_k           133.1614
-	-delta_H	-783.944	kJ/mol	# Calculated enthalpy of reaction	Sm
-#	Enthalpy of formation:	0 kJ/mol
-        -analytic -7.1599e+001 -2.0083e-002 4.2693e+004 2.7291e+001 6.6621e+002
-#       -Range:  0-300
-
-Sm(OH)3
-       Sm(OH)3 +3.0000 H+  =  + 1.0000 Sm+++ + 3.0000 H2O
-        log_k           16.4852
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Sm(OH)3
-#	Enthalpy of formation:	0 kcal/mol
-
-Sm(OH)3(am)
-       Sm(OH)3 +3.0000 H+  =  + 1.0000 Sm+++ + 3.0000 H2O
-        log_k           18.5852
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Sm(OH)3(am)
-#	Enthalpy of formation:	0 kcal/mol
-
-Sm2(CO3)3
-       Sm2(CO3)3 +3.0000 H+  =  + 2.0000 Sm+++ + 3.0000 HCO3-
-        log_k           -3.5136
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Sm2(CO3)3
-#	Enthalpy of formation:	0 kcal/mol
-
-Sm2(SO4)3
-       Sm2(SO4)3  =  + 2.0000 Sm+++ + 3.0000 SO4--
-        log_k           -9.8000
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Sm2(SO4)3
-#	Enthalpy of formation:	0 kcal/mol
-
-Sm2O3
-       Sm2O3 +6.0000 H+  =  + 2.0000 Sm+++ + 3.0000 H2O
-        log_k           42.9000
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Sm2O3
-#	Enthalpy of formation:	0 kcal/mol
-
-SmF3:.5H2O
-       SmF3:.5H2O  =  + 0.5000 H2O + 1.0000 Sm+++ + 3.0000 F-
-        log_k           -17.5000
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	SmF3:.5H2O
-#	Enthalpy of formation:	0 kcal/mol
-
-SmPO4:10H2O
-       SmPO4:10H2O +1.0000 H+  =  + 1.0000 HPO4-- + 1.0000 Sm+++ + 10.0000 H2O
-        log_k           -12.1782
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	SmPO4:10H2O
-#	Enthalpy of formation:	0 kcal/mol
-
-Smectite-high-Fe-Mg
-#        Ca.025Na.1K.2Fe++.5Fe+++.2Mg1.15Al1.25Si3.5H2O12 +8.0000 H+  =  + 0.0250 Ca++ + 0.1000 Na+ + 0.2000 Fe+++ + 0.2000 K+ + 0.5000 Fe++ + 1.1500 Mg++ + 1.2500 Al+++ + 3.5000 SiO2 + 5.0000 H2O
-        Ca.025Na.1K.2Fe.5Fe.2Mg1.15Al1.25Si3.5H2O12 +8.0000 H+  =  + 0.0250 Ca++ + 0.1000 Na+ + 0.2000 Fe+++ + 0.2000 K+ + 0.5000 Fe++ + 1.1500 Mg++ + 1.2500 Al+++ + 3.5000 SiO2 + 5.0000 H2O 
-        log_k           17.4200
-	-delta_H	-199.841	kJ/mol	# Calculated enthalpy of reaction	Smectite-high-Fe-Mg
-#	Enthalpy of formation:	-1351.39 kcal/mol
-        -analytic -9.6102e+000 1.2551e-003 1.8157e+004 -7.9862e+000 -1.3005e+006
-#       -Range:  0-300
-
-Smectite-low-Fe-Mg
-#        Ca.02Na.15K.2Fe++.29Fe+++.16Mg.9Al1.25Si3.75H2O1 +7.0000 H+  =  + 0.0200 Ca++ + 0.1500 Na+ + 0.1600 Fe+++ + 0.2000 K+ + 0.2900 Fe++ + 0.9000 Mg++ + 1.2500 Al+++ + 3.7500 SiO2 + 4.5000 H2O
-        Ca.02Na.15K.2Fe.29Fe.16Mg.9Al1.25Si3.75H2O12 +7.0000 H+  =  + 0.0200 Ca++ + 0.1500 Na+ + 0.1600 Fe+++ + 0.2000 K+ + 0.2900 Fe++ + 0.9000 Mg++ + 1.2500 Al+++ + 3.7500 SiO2 + 4.5000 H2O 
-        log_k           11.0405
-	-delta_H	-144.774	kJ/mol	# Calculated enthalpy of reaction	Smectite-low-Fe-Mg
-#	Enthalpy of formation:	-1352.12 kcal/mol
-        -analytic -1.7003e+001 6.9848e-003 1.8359e+004 -6.8896e+000 -1.6637e+006
-#       -Range:  0-300
-
-Smithsonite
-        ZnCO3 +1.0000 H+  =  + 1.0000 HCO3- + 1.0000 Zn++
-        log_k           0.4633
-	-delta_H	-30.5348	kJ/mol	# Calculated enthalpy of reaction	Smithsonite
-#	Enthalpy of formation:	-194.26 kcal/mol
-        -analytic -1.6452e+002 -5.0231e-002 5.5925e+003 6.5139e+001 8.7314e+001
-#       -Range:  0-300
-
-Sn
-       Sn +2.0000 H+ +0.5000 O2  =  + 1.0000 H2O + 1.0000 Sn++
-        log_k           47.8615
-	-delta_H	-288.558	kJ/mol	# Calculated enthalpy of reaction	Sn
-#	Enthalpy of formation:	0 kcal/mol
-        -analytic -1.3075e+002 -3.3807e-002 1.9548e+004 5.0382e+001 -1.3868e+005
-#       -Range:  0-300
-
-Sn(OH)2
-       Sn(OH)2 +2.0000 H+  =  + 1.0000 Sn++ + 2.0000 H2O
-        log_k           1.8400
-	-delta_H	-19.6891	kJ/mol	# Calculated enthalpy of reaction	Sn(OH)2
-#	Enthalpy of formation:	-560.774 kJ/mol
-        -analytic -6.1677e+001 -5.3258e-003 3.3656e+003 2.1748e+001 5.7174e+001
-#       -Range:  0-200
-
-Sn(SO4)2
-       Sn(SO4)2  =  + 1.0000 Sn++++ + 2.0000 SO4--
-        log_k           16.0365
-	-delta_H	-159.707	kJ/mol	# Calculated enthalpy of reaction	Sn(SO4)2
-#	Enthalpy of formation:	-389.4 kcal/mol
-        -analytic 1.7787e+001 -5.1758e-002 3.7671e+003 4.1861e-001 6.3965e+001
-#       -Range:  0-200
-
-Sn3S4
-       Sn3S4 +4.0000 H+  =  + 1.0000 Sn++++ + 2.0000 Sn++ + 4.0000 HS-
-        log_k           -61.9790
-	-delta_H	318.524	kJ/mol	# Calculated enthalpy of reaction	Sn3S4
-#	Enthalpy of formation:	-88.5 kcal/mol
-        -analytic -8.1325e+001 -7.4589e-002 -1.7953e+004 4.1138e+001 -3.0484e+002
-#       -Range:  0-200
-
-SnBr2
-       SnBr2  =  + 1.0000 Sn++ + 2.0000 Br-
-        log_k           -1.4369
-	-delta_H	8.24248	kJ/mol	# Calculated enthalpy of reaction	SnBr2
-#	Enthalpy of formation:	-62.15 kcal/mol
-        -analytic 2.5384e+001 -1.7350e-002 -2.6653e+003 -5.1400e+000 -4.5269e+001
-#       -Range:  0-200
-
-SnBr4
-       SnBr4  =  + 1.0000 Sn++++ + 4.0000 Br-
-        log_k           11.1272
-	-delta_H	-78.3763	kJ/mol	# Calculated enthalpy of reaction	SnBr4
-#	Enthalpy of formation:	-377.391 kJ/mol
-        -analytic 1.3516e+001 -5.5193e-002 -8.1888e+001 5.7935e+000 -1.3940e+000
-#       -Range:  0-200
-
-SnCl2
-       SnCl2  =  + 1.0000 Sn++ + 2.0000 Cl-
-        log_k           0.3225
-	-delta_H	-11.9913	kJ/mol	# Calculated enthalpy of reaction	SnCl2
-#	Enthalpy of formation:	-79.1 kcal/mol
-        -analytic 7.9717e+000 -2.1475e-002 -1.1676e+003 1.0749e+000 -1.9829e+001
-#       -Range:  0-200
-
-SnSO4
-       SnSO4  =  + 1.0000 SO4-- + 1.0000 Sn++
-        log_k           -23.9293
-	-delta_H	96.232	kJ/mol	# Calculated enthalpy of reaction	SnSO4
-#	Enthalpy of formation:	-242.5 kcal/mol
-        -analytic 3.0046e+001 -1.4238e-002 -7.5915e+003 -9.8122e+000 -1.2892e+002
-#       -Range:  0-200
-
-SnSe
-       SnSe  =  + 1.0000 Se-- + 1.0000 Sn++
-        log_k           -32.9506
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	SnSe
-#	Enthalpy of formation:	-21.2 kcal/mol
-        -analytic 4.2342e+000 9.5462e-004 -8.0009e+003 -4.2997e+000 -1.3587e+002
-#       -Range:  0-200
-
-SnSe2
-       SnSe2  =  + 1.0000 Sn++++ + 2.0000 Se--
-        log_k           -66.6570
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	SnSe2
-#	Enthalpy of formation:	-29.8 kcal/mol
-        -analytic -3.6819e+001 -2.0966e-002 -1.5197e+004 1.1070e+001 -2.5806e+002
-#       -Range:  0-200
-
-Soddyite
-        (UO2)2SiO4:2H2O +4.0000 H+  =  + 1.0000 SiO2 + 2.0000 UO2++ + 4.0000 H2O
-        log_k           0.3920
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Soddyite
-#	Enthalpy of formation:	0 kcal/mol
-
-Sphaerocobaltite
-        CoCO3 +1.0000 H+  =  + 1.0000 Co++ + 1.0000 HCO3-
-        log_k           -0.2331
-	-delta_H	-30.7064	kJ/mol	# Calculated enthalpy of reaction	Sphaerocobaltite
-#	Enthalpy of formation:	-171.459 kcal/mol
-        -analytic -1.5709e+002 -4.8957e-002 5.3158e+003 6.2075e+001 8.2995e+001
-#       -Range:  0-300
-
-Sphalerite
-        ZnS +1.0000 H+  =  + 1.0000 HS- + 1.0000 Zn++
-        log_k           -11.4400
-	-delta_H	35.5222	kJ/mol	# Calculated enthalpy of reaction	Sphalerite
-#	Enthalpy of formation:	-49 kcal/mol
-        -analytic -1.5497e+002 -4.8953e-002 1.7850e+003 6.1472e+001 2.7899e+001
-#       -Range:  0-300
-
-Spinel
-        Al2MgO4 +8.0000 H+  =  + 1.0000 Mg++ + 2.0000 Al+++ + 4.0000 H2O
-        log_k           37.6295
-	-delta_H	-398.108	kJ/mol	# Calculated enthalpy of reaction	Spinel
-#	Enthalpy of formation:	-546.847 kcal/mol
-        -analytic -3.3895e+002 -8.3595e-002 2.9251e+004 1.2260e+002 4.5654e+002
-#       -Range:  0-300
-
-Spinel-Co
-        Co3O4 +8.0000 H+  =  + 1.0000 Co++ + 2.0000 Co+++ + 4.0000 H2O
-        log_k           -6.4852
-	-delta_H	-126.415	kJ/mol	# Calculated enthalpy of reaction	Spinel-Co
-#	Enthalpy of formation:	-891 kJ/mol
-        -analytic -3.2239e+002 -8.0782e-002 1.4635e+004 1.1755e+002 2.2846e+002
-#       -Range:  0-300
-
-Spodumene
-        LiAlSi2O6 +4.0000 H+  =  + 1.0000 Al+++ + 1.0000 Li+ + 2.0000 H2O + 2.0000 SiO2
-        log_k           6.9972
-	-delta_H	-89.1817	kJ/mol	# Calculated enthalpy of reaction	Spodumene
-#	Enthalpy of formation:	-3054.75 kJ/mol
-        -analytic -9.8111e+000 2.1191e-003 9.6920e+003 -3.0484e+000 -7.8822e+005
-#       -Range:  0-300
-
-Sr
-       Sr +2.0000 H+ +0.5000 O2  =  + 1.0000 H2O + 1.0000 Sr++
-        log_k           141.7816
-	-delta_H	-830.679	kJ/mol	# Calculated enthalpy of reaction	Sr
-#	Enthalpy of formation:	0 kJ/mol
-        -analytic -1.6271e+002 -3.1212e-002 5.1520e+004 5.9178e+001 -4.8390e+005
-#       -Range:  0-300
-
-Sr(NO3)2
-       Sr(NO3)2  =  + 1.0000 Sr++ + 2.0000 NO3-
-        log_k           1.1493
-	-delta_H	13.7818	kJ/mol	# Calculated enthalpy of reaction	Sr(NO3)2
-#	Enthalpy of formation:	-978.311 kJ/mol
-        -analytic 2.8914e+000 -1.2487e-002 -1.4872e+003 2.8124e+000 -2.5256e+001
-#       -Range:  0-200
-
-Sr(NO3)2:4H2O
-       Sr(NO3)2:4H2O  =  + 1.0000 Sr++ + 2.0000 NO3- + 4.0000 H2O
-        log_k           0.6976
-	-delta_H	47.9045	kJ/mol	# Calculated enthalpy of reaction	Sr(NO3)2:4H2O
-#	Enthalpy of formation:	-2155.79 kJ/mol
-        -analytic -8.4518e+001 -9.1155e-003 1.0856e+003 3.4061e+001 1.8464e+001
-#       -Range:  0-200
-
-Sr(OH)2
-       Sr(OH)2 +2.0000 H+  =  + 1.0000 Sr++ + 2.0000 H2O
-        log_k           27.5229
-	-delta_H	-153.692	kJ/mol	# Calculated enthalpy of reaction	Sr(OH)2
-#	Enthalpy of formation:	-968.892 kJ/mol
-        -analytic -5.1871e+001 -2.9123e-003 1.0175e+004 1.8643e+001 1.7280e+002
-#       -Range:  0-200
-
-Sr2SiO4
-       Sr2SiO4 +4.0000 H+  =  + 1.0000 SiO2 + 2.0000 H2O + 2.0000 Sr++
-        log_k           42.8076
-	-delta_H	-244.583	kJ/mol	# Calculated enthalpy of reaction	Sr2SiO4
-#	Enthalpy of formation:	-2306.61 kJ/mol
-        -analytic 3.0319e+001 2.0204e-003 1.2729e+004 -1.1584e+001 -1.9480e+005
-#       -Range:  0-300
-
-Sr3(AsO4)2
-       Sr3(AsO4)2 +4.0000 H+  =  + 2.0000 H2AsO4- + 3.0000 Sr++
-        log_k           20.6256
-	-delta_H	-152.354	kJ/mol	# Calculated enthalpy of reaction	Sr3(AsO4)2
-#	Enthalpy of formation:	-3319.49 kJ/mol
-        -analytic -8.4749e+001 -2.9367e-002 9.5849e+003 3.3126e+001 1.6279e+002
-#       -Range:  0-200
-
-SrBr2
-       SrBr2  =  + 1.0000 Sr++ + 2.0000 Br-
-        log_k           13.1128
-	-delta_H	-75.106	kJ/mol	# Calculated enthalpy of reaction	SrBr2
-#	Enthalpy of formation:	-718.808 kJ/mol
-        -analytic -1.8512e+002 -7.2423e-002 7.6861e+003 7.8401e+001 1.1999e+002
-#       -Range:  0-300
-
-SrBr2:6H2O
-       SrBr2:6H2O  =  + 1.0000 Sr++ + 2.0000 Br- + 6.0000 H2O
-        log_k           3.6678
-	-delta_H	23.367	kJ/mol	# Calculated enthalpy of reaction	SrBr2:6H2O
-#	Enthalpy of formation:	-2532.31 kJ/mol
-        -analytic -2.2470e+002 -6.7920e-002 4.9432e+003 9.3758e+001 7.7200e+001
-#       -Range:  0-300
-
-SrBr2:H2O
-       SrBr2:H2O  =  + 1.0000 H2O + 1.0000 Sr++ + 2.0000 Br-
-        log_k           9.6057
-	-delta_H	-47.5853	kJ/mol	# Calculated enthalpy of reaction	SrBr2:H2O
-#	Enthalpy of formation:	-1032.17 kJ/mol
-        -analytic -1.9103e+002 -7.1402e-002 6.6358e+003 8.0673e+001 1.0360e+002
-#       -Range:  0-300
-
-SrCl2
-       SrCl2  =  + 1.0000 Sr++ + 2.0000 Cl-
-        log_k           7.9389
-	-delta_H	-55.0906	kJ/mol	# Calculated enthalpy of reaction	SrCl2
-#	Enthalpy of formation:	-829.976 kJ/mol
-        -analytic -2.0097e+002 -7.6193e-002 7.0396e+003 8.4050e+001 1.0991e+002
-#       -Range:  0-300
-
-SrCl2:2H2O
-       SrCl2:2H2O  =  + 1.0000 Sr++ + 2.0000 Cl- + 2.0000 H2O
-        log_k           3.3248
-	-delta_H	-17.7313	kJ/mol	# Calculated enthalpy of reaction	SrCl2:2H2O
-#	Enthalpy of formation:	-1439.01 kJ/mol
-        -analytic -2.1551e+002 -7.4349e-002 5.9400e+003 8.9330e+001 9.2752e+001
-#       -Range:  0-300
-
-SrCl2:6H2O
-       SrCl2:6H2O  =  + 1.0000 Sr++ + 2.0000 Cl- + 6.0000 H2O
-        log_k           1.5038
-	-delta_H	24.6964	kJ/mol	# Calculated enthalpy of reaction	SrCl2:6H2O
-#	Enthalpy of formation:	-2624.79 kJ/mol
-        -analytic -1.3225e+002 -1.8260e-002 3.7077e+003 5.1224e+001 6.3008e+001
-#       -Range:  0-200
-
-SrCl2:H2O
-       SrCl2:H2O  =  + 1.0000 H2O + 1.0000 Sr++ + 2.0000 Cl-
-        log_k           4.7822
-	-delta_H	-33.223	kJ/mol	# Calculated enthalpy of reaction	SrCl2:H2O
-#	Enthalpy of formation:	-1137.68 kJ/mol
-        -analytic -2.1825e+002 -7.7851e-002 6.5957e+003 9.0555e+001 1.0298e+002
-#       -Range:  0-300
-
-SrCrO4
-       SrCrO4  =  + 1.0000 CrO4-- + 1.0000 Sr++
-        log_k           -3.8849
-	-delta_H	-1.73636	kJ/mol	# Calculated enthalpy of reaction	SrCrO4
-#	Enthalpy of formation:	-341.855 kcal/mol
-        -analytic 2.3424e+001 -1.5589e-002 -2.1393e+003 -6.2628e+000 -3.6337e+001
-#       -Range:  0-200
-
-SrF2
-       SrF2  =  + 1.0000 Sr++ + 2.0000 F-
-        log_k           -8.5400
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	SrF2
-#	Enthalpy of formation:	0 kcal/mol
-
-SrHPO4
-       SrHPO4  =  + 1.0000 HPO4-- + 1.0000 Sr++
-        log_k           -6.2416
-	-delta_H	-19.7942	kJ/mol	# Calculated enthalpy of reaction	SrHPO4
-#	Enthalpy of formation:	-1823.19 kJ/mol
-        -analytic 5.4057e+000 -1.8533e-002 -8.2021e+002 -1.3667e+000 -1.3930e+001
-#       -Range:  0-200
-
-SrI2
-       SrI2  =  + 1.0000 Sr++ + 2.0000 I-
-        log_k           19.2678
-	-delta_H	-103.218	kJ/mol	# Calculated enthalpy of reaction	SrI2
-#	Enthalpy of formation:	-561.494 kJ/mol
-        -analytic -1.8168e+002 -7.2083e-002 9.0759e+003 7.7577e+001 1.4167e+002
-#       -Range:  0-300
-
-SrO
-       SrO +2.0000 H+  =  + 1.0000 H2O + 1.0000 Sr++
-        log_k           41.8916
-	-delta_H	-243.875	kJ/mol	# Calculated enthalpy of reaction	SrO
-#	Enthalpy of formation:	-592.871 kJ/mol
-        -analytic -5.8463e+001 -1.4240e-002 1.4417e+004 2.2725e+001 2.2499e+002
-#       -Range:  0-300
-
-SrS
-       SrS +1.0000 H+  =  + 1.0000 HS- + 1.0000 Sr++
-        log_k           14.7284
-	-delta_H	-93.3857	kJ/mol	# Calculated enthalpy of reaction	SrS
-#	Enthalpy of formation:	-473.63 kJ/mol
-        -analytic -1.3048e+002 -4.4837e-002 7.8429e+003 5.3442e+001 1.2242e+002
-#       -Range:  0-300
-
-SrSeO4
-       SrSeO4  =  + 1.0000 SeO4-- + 1.0000 Sr++
-        log_k           -4.4000
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	SrSeO4
-#	Enthalpy of formation:	0 kcal/mol
-
-SrSiO3
-       SrSiO3 +2.0000 H+  =  + 1.0000 H2O + 1.0000 SiO2 + 1.0000 Sr++
-        log_k           14.8438
-	-delta_H	-79.6112	kJ/mol	# Calculated enthalpy of reaction	SrSiO3
-#	Enthalpy of formation:	-1634.83 kJ/mol
-        -analytic 2.2592e+001 6.0821e-003 5.9982e+003 -1.0213e+001 -3.9529e+005
-#       -Range:  0-300
-
-SrUO4(alpha)
-       SrUO4 +4.0000 H+  =  + 1.0000 Sr++ + 1.0000 UO2++ + 2.0000 H2O
-        log_k           19.1650
-	-delta_H	-151.984	kJ/mol	# Calculated enthalpy of reaction	SrUO4(alpha)
-#	Enthalpy of formation:	-1989.6 kJ/mol
-        -analytic -7.4169e+001 -1.6686e-002 9.8721e+003 2.6345e+001 1.5407e+002
-#       -Range:  0-300
-
-SrZrO3
-       SrZrO3 +4.0000 H+  =  + 1.0000 H2O + 1.0000 Sr++ + 1.0000 Zr(OH)2++
-        log_k           -131.4664
-	-delta_H	706.983	kJ/mol	# Calculated enthalpy of reaction	SrZrO3
-#	Enthalpy of formation:	-629.677 kcal/mol
-        -analytic -5.8512e+001 -9.5738e-003 -3.5254e+004 1.9459e+001 -5.9865e+002
-#       -Range:  0-200
-
-Starkeyite
-        MgSO4:4H2O  =  + 1.0000 Mg++ + 1.0000 SO4-- + 4.0000 H2O
-        log_k           -0.9999
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Starkeyite
-#	Enthalpy of formation:	0 kcal/mol
-
-Stibnite
-        Sb2S3 +6.0000 H2O  =  + 2.0000 Sb(OH)3 + 3.0000 H+ + 3.0000 HS-
-        log_k           -53.1100
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Stibnite
-#	Enthalpy of formation:	0 kcal/mol
-        -analytic 2.5223e+001 -5.9186e-002 -2.0860e+004 3.6892e+000 -3.2551e+002
-#       -Range:  0-300
-
-Stilbite
-        Ca1.019Na.136K.006Al2.18Si6.82O18:7.33H2O +8.7200 H+  =  + 0.0060 K+ + 0.1360 Na+ + 1.0190 Ca++ + 2.1800 Al+++ + 6.8200 SiO2 + 11.6900 H2O
-        log_k           1.0545
-	-delta_H	-83.0019	kJ/mol	# Calculated enthalpy of reaction	Stilbite
-#	Enthalpy of formation:	-11005.7 kJ/mol
-        -analytic -2.4483e+001 3.0987e-002 2.8013e+004 -1.5802e+001 -3.4491e+006
-#       -Range:  0-300
-
-Stilleite
-        ZnSe  =  + 1.0000 Se-- + 1.0000 Zn++
-        log_k           -23.9693
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Stilleite
-#	Enthalpy of formation:	-37.97 kcal/mol
-        -analytic -6.1948e+001 -1.7004e-002 -2.4498e+003 2.0712e+001 -3.8209e+001
-#       -Range:  0-300
-
-Strengite
-        FePO4:2H2O +1.0000 H+  =  + 1.0000 Fe+++ + 1.0000 HPO4-- + 2.0000 H2O
-        log_k           -11.3429
-	-delta_H	-37.107	kJ/mol	# Calculated enthalpy of reaction	Strengite
-#	Enthalpy of formation:	-1876.23 kJ/mol
-        -analytic -2.7752e+002 -9.4014e-002 7.6862e+003 1.0846e+002 1.2002e+002
-#       -Range:  0-300
-
-Strontianite
-        SrCO3 +1.0000 H+  =  + 1.0000 HCO3- + 1.0000 Sr++
-        log_k           -0.3137
-	-delta_H	-8.23411	kJ/mol	# Calculated enthalpy of reaction	Strontianite
-#	Enthalpy of formation:	-294.6 kcal/mol
-        -analytic -1.3577e+002 -4.4884e-002 3.5729e+003 5.5296e+001 5.5791e+001
-#       -Range:  0-300
-
-Sulfur	from J.Thom
-        S + H2O = 0.5H+ + 0.25SO4-- + 0.75H2S
-        log_k -5.20733
-        -analytic -7.22926e1 -1.87320e-2 7.37125e2 2.83697e1 -1.00039e2
-
-Sylvite
-        KCl  =  + 1.0000 Cl- + 1.0000 K+
-        log_k           0.8459
-	-delta_H	17.4347	kJ/mol	# Calculated enthalpy of reaction	Sylvite
-#	Enthalpy of formation:	-104.37 kcal/mol
-        -analytic -8.1204e+001 -3.3074e-002 8.2819e+002 3.6014e+001 1.2947e+001
-#       -Range:  0-300
-
-Syngenite
-        K2Ca(SO4)2:H2O  =  + 1.0000 Ca++ + 1.0000 H2O + 2.0000 K+ + 2.0000 SO4--
-        log_k           -7.6001
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Syngenite
-#	Enthalpy of formation:	0 kcal/mol
-
-Tachyhydrite
-        Mg2CaCl6:12H2O  =  + 1.0000 Ca++ + 2.0000 Mg++ + 6.0000 Cl- + 12.0000 H2O
-        log_k           17.1439
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Tachyhydrite
-#	Enthalpy of formation:	0 kcal/mol
-
-Talc
-        Mg3Si4O10(OH)2 +6.0000 H+  =  + 3.0000 Mg++ + 4.0000 H2O + 4.0000 SiO2
-        log_k           21.1383
-	-delta_H	-148.737	kJ/mol	# Calculated enthalpy of reaction	Talc
-#	Enthalpy of formation:	-1410.92 kcal/mol
-        -analytic 1.1164e+001 2.4724e-002 1.9810e+004 -1.7568e+001 -1.8241e+006
-#       -Range:  0-300
-
-Tarapacaite
-        K2CrO4  =  + 1.0000 CrO4-- + 2.0000 K+
-        log_k           -0.4037
-	-delta_H	17.8238	kJ/mol	# Calculated enthalpy of reaction	Tarapacaite
-#	Enthalpy of formation:	-335.4 kcal/mol
-        -analytic 2.7953e+001 -1.0863e-002 -2.7589e+003 -6.4154e+000 -4.6859e+001
-#       -Range:  0-200
-
-Tb
-       Tb +3.0000 H+ +0.7500 O2  =  + 1.0000 Tb+++ + 1.5000 H2O
-        log_k           181.4170
-	-delta_H	-1117.97	kJ/mol	# Calculated enthalpy of reaction	Tb
-#	Enthalpy of formation:	0 kJ/mol
-        -analytic -5.2354e+001 -2.6920e-002 5.8391e+004 1.8555e+001 9.1115e+002
-#       -Range:  0-300
-
-Tb(OH)3
-       Tb(OH)3 +3.0000 H+  =  + 1.0000 Tb+++ + 3.0000 H2O
-        log_k           15.6852
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Tb(OH)3
-#	Enthalpy of formation:	0 kcal/mol
-
-Tb(OH)3(am)
-       Tb(OH)3 +3.0000 H+  =  + 1.0000 Tb+++ + 3.0000 H2O
-        log_k           18.7852
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Tb(OH)3(am)
-#	Enthalpy of formation:	0 kcal/mol
-
-Tb2(CO3)3
-       Tb2(CO3)3 +3.0000 H+  =  + 2.0000 Tb+++ + 3.0000 HCO3-
-        log_k           -3.2136
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Tb2(CO3)3
-#	Enthalpy of formation:	0 kcal/mol
-
-Tb2O3
-       Tb2O3 +6.0000 H+  =  + 2.0000 Tb+++ + 3.0000 H2O
-        log_k           47.1000
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Tb2O3
-#	Enthalpy of formation:	0 kcal/mol
-
-TbF3:.5H2O
-       TbF3:.5H2O  =  + 0.5000 H2O + 1.0000 Tb+++ + 3.0000 F-
-        log_k           -16.7000
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	TbF3:.5H2O
-#	Enthalpy of formation:	0 kcal/mol
-
-TbPO4:10H2O
-       TbPO4:10H2O +1.0000 H+  =  + 1.0000 HPO4-- + 1.0000 Tb+++ + 10.0000 H2O
-        log_k           -11.9782
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	TbPO4:10H2O
-#	Enthalpy of formation:	0 kcal/mol
-
-Tc
-       Tc +1.7500 O2 +0.5000 H2O  =  + 1.0000 H+ + 1.0000 TcO4-
-        log_k           93.5811
-	-delta_H	-552.116	kJ/mol	# Calculated enthalpy of reaction	Tc
-#	Enthalpy of formation:	0 kJ/mol
-        -analytic 2.2670e+001 -1.2050e-002 3.0174e+004 -8.4053e+000 -5.2577e+005
-#       -Range:  0-300
-
-Tc(OH)2
-       Tc(OH)2 +3.0000 H+ +0.2500 O2  =  + 1.0000 Tc+++ + 2.5000 H2O
-        log_k           5.2714
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Tc(OH)2
-#	Enthalpy of formation:	0 kcal/mol
-
-Tc(OH)3
-       Tc(OH)3 +3.0000 H+  =  + 1.0000 Tc+++ + 3.0000 H2O
-        log_k           -9.2425
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Tc(OH)3
-#	Enthalpy of formation:	0 kcal/mol
-
-Tc2O7
-       Tc2O7 +1.0000 H2O  =  + 2.0000 H+ + 2.0000 TcO4-
-        log_k           13.1077
-	-delta_H	-26.5357	kJ/mol	# Calculated enthalpy of reaction	Tc2O7
-#	Enthalpy of formation:	-1120.16 kJ/mol
-        -analytic 8.7535e+001 1.5366e-002 -1.1919e+003 -3.0317e+001 -2.0271e+001
-#       -Range:  0-200
-
-Tc2S7
-       Tc2S7 +8.0000 H2O  =  + 2.0000 TcO4- + 7.0000 HS- + 9.0000 H+
-        log_k           -230.2410
-	-delta_H	1356.41	kJ/mol	# Calculated enthalpy of reaction	Tc2S7
-#	Enthalpy of formation:	-615 kJ/mol
-        -analytic 2.4560e+002 -4.3355e-002 -8.4192e+004 -7.2967e+001 -1.4298e+003
-#       -Range:  0-200
-
-Tc3O4
-       Tc3O4 +9.0000 H+ +0.2500 O2  =  + 3.0000 Tc+++ + 4.5000 H2O
-        log_k           -19.2271
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Tc3O4
-#	Enthalpy of formation:	0 kcal/mol
-
-Tc4O7
-       Tc4O7 +10.0000 H+  =  + 2.0000 Tc+++ + 2.0000 TcO++ + 5.0000 H2O
-        log_k           -26.0149
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Tc4O7
-#	Enthalpy of formation:	0 kcal/mol
-
-TcO2:2H2O(am)
-       TcO2:2H2O +2.0000 H+  =  + 1.0000 TcO++ + 3.0000 H2O
-        log_k           -4.2319
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	TcO2:2H2O(am)
-#	Enthalpy of formation:	0 kcal/mol
-
-TcO3
-       TcO3 +1.0000 H2O  =  + 1.0000 TcO4-- + 2.0000 H+
-        log_k           -23.1483
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	TcO3
-#	Enthalpy of formation:	-540 kJ/mol
-
-TcOH
-       TcOH +3.0000 H+ +0.5000 O2  =  + 1.0000 Tc+++ + 2.0000 H2O
-        log_k           24.9009
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	TcOH
-#	Enthalpy of formation:	0 kcal/mol
-
-TcS2
-       TcS2 +1.0000 H2O  =  + 1.0000 TcO++ + 2.0000 HS-
-        log_k           -65.9742
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	TcS2
-#	Enthalpy of formation:	-224 kJ/mol
-
-TcS3
-       TcS3 +4.0000 H2O  =  + 1.0000 TcO4-- + 3.0000 HS- + 5.0000 H+
-        log_k           -119.5008
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	TcS3
-#	Enthalpy of formation:	-276 kJ/mol
-
-Tenorite
-        CuO +2.0000 H+  =  + 1.0000 Cu++ + 1.0000 H2O
-        log_k           7.6560
-	-delta_H	-64.5047	kJ/mol	# Calculated enthalpy of reaction	Tenorite
-#	Enthalpy of formation:	-37.2 kcal/mol
-        -analytic -8.9899e+001 -1.8886e-002 6.0346e+003 3.3517e+001 9.4191e+001
-#       -Range:  0-300
-
-Tephroite
-        Mn2SiO4 +4.0000 H+  =  + 1.0000 SiO2 + 2.0000 H2O + 2.0000 Mn++
-        log_k           23.0781
-	-delta_H	-160.1	kJ/mol	# Calculated enthalpy of reaction	Tephroite
-#	Enthalpy of formation:	-1730.47 kJ/mol
-        -analytic -3.2440e+001 -1.1023e-002 8.8910e+003 1.1691e+001 1.3875e+002
-#       -Range:  0-300
-
-Th
-       Th +4.0000 H+ +1.0000 O2  =  + 1.0000 Th++++ + 2.0000 H2O
-        log_k           209.6028
-	-delta_H	-1328.56	kJ/mol	# Calculated enthalpy of reaction	Th
-#	Enthalpy of formation:	0 kJ/mol
-        -analytic -2.8256e+001 -1.1963e-002 6.8870e+004 4.2068e+000 1.0747e+003
-#       -Range:  0-300
-
-Th(NO3)4:5H2O
-       Th(NO3)4:5H2O  =  + 1.0000 Th++++ + 4.0000 NO3- + 5.0000 H2O
-        log_k           1.7789
-	-delta_H	-18.1066	kJ/mol	# Calculated enthalpy of reaction	Th(NO3)4:5H2O
-#	Enthalpy of formation:	-3007.35 kJ/mol
-        -analytic -1.2480e+002 -2.0405e-002 5.1601e+003 4.6613e+001 8.7669e+001
-#       -Range:  0-200
-
-Th(OH)4
-       Th(OH)4 +4.0000 H+  =  + 1.0000 Th++++ + 4.0000 H2O
-        log_k           9.6543
-	-delta_H	-140.336	kJ/mol	# Calculated enthalpy of reaction	Th(OH)4
-#	Enthalpy of formation:	-423.527 kcal/mol
-        -analytic -1.4031e+002 -9.2493e-003 1.2345e+004 4.4990e+001 2.0968e+002
-#       -Range:  0-200
-
-Th(SO4)2
-       Th(SO4)2  =  + 1.0000 Th++++ + 2.0000 SO4--
-        log_k           -20.3006
-	-delta_H	-46.1064	kJ/mol	# Calculated enthalpy of reaction	Th(SO4)2
-#	Enthalpy of formation:	-2542.12 kJ/mol
-        -analytic -8.4525e+000 -3.5442e-002 0.0000e+000 0.0000e+000 -1.1540e+005
-#       -Range:  0-200
-
-Th2S3
-       Th2S3 +5.0000 H+ +0.5000 O2  =  + 1.0000 H2O + 2.0000 Th++++ + 3.0000 HS-
-        log_k           95.2290
-	-delta_H	-783.243	kJ/mol	# Calculated enthalpy of reaction	Th2S3
-#	Enthalpy of formation:	-1082.89 kJ/mol
-        -analytic -3.2969e+002 -1.1090e-001 4.6877e+004 1.2152e+002 7.3157e+002
-#       -Range:  0-300
-
-Th2Se3
-       Th2Se3 +2.0000 H+ +0.5000 O2  =  + 1.0000 H2O + 2.0000 Th++++ + 3.0000 Se--
-        log_k           59.1655
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Th2Se3
-#	Enthalpy of formation:	-224 kcal/mol
-        -analytic -1.0083e+001 6.0240e-003 3.4039e+004 -1.8884e+001 5.7804e+002
-#       -Range:  0-200
-
-Th7S12
-       Th7S12 +16.0000 H+ +1.0000 O2  =  + 2.0000 H2O + 7.0000 Th++++ + 12.0000 HS-
-        log_k           204.0740
-	-delta_H	-1999.4	kJ/mol	# Calculated enthalpy of reaction	Th7S12
-#	Enthalpy of formation:	-4136.58 kJ/mol
-        -analytic -2.1309e+002 -1.4149e-001 9.8550e+004 5.2042e+001 1.6736e+003
-#       -Range:  0-200
-
-ThBr4
-       ThBr4  =  + 1.0000 Th++++ + 4.0000 Br-
-        log_k           34.0803
-	-delta_H	-290.23	kJ/mol	# Calculated enthalpy of reaction	ThBr4
-#	Enthalpy of formation:	-964.803 kJ/mol
-        -analytic 2.9902e+001 -3.3109e-002 1.0988e+004 -9.2209e+000 1.8657e+002
-#       -Range:  0-200
-
-ThCl4
-       ThCl4  =  + 1.0000 Th++++ + 4.0000 Cl-
-        log_k           23.8491
-	-delta_H	-251.094	kJ/mol	# Calculated enthalpy of reaction	ThCl4
-#	Enthalpy of formation:	-283.519 kcal/mol
-        -analytic -5.9340e+000 -4.1640e-002 9.8623e+003 3.6804e+000 1.6748e+002
-#       -Range:  0-200
-
-ThF4
-       ThF4  =  + 1.0000 Th++++ + 4.0000 F-
-        log_k           -29.9946
-	-delta_H	-12.6733	kJ/mol	# Calculated enthalpy of reaction	ThF4
-#	Enthalpy of formation:	-501.371 kcal/mol
-        -analytic -4.2622e+002 -1.4222e-001 9.4201e+003 1.6446e+002 1.4712e+002
-#       -Range:  0-300
-
-ThF4:2.5H2O
-       ThF4:2.5H2O  =  + 1.0000 Th++++ + 2.5000 H2O + 4.0000 F-
-        log_k           -31.8568
-	-delta_H	22.6696	kJ/mol	# Calculated enthalpy of reaction	ThF4:2.5H2O
-#	Enthalpy of formation:	-2847.68 kJ/mol
-        -analytic -1.1284e+002 -4.5422e-002 -2.5781e+002 3.8547e+001 -4.3396e+000
-#       -Range:  0-200
-
-ThI4
-       ThI4  =  + 1.0000 Th++++ + 4.0000 I-
-        log_k           45.1997
-	-delta_H	-332.818	kJ/mol	# Calculated enthalpy of reaction	ThI4
-#	Enthalpy of formation:	-663.811 kJ/mol
-        -analytic 1.4224e+000 -4.0379e-002 1.4193e+004 3.3137e+000 2.4102e+002
-#       -Range:  0-200
-
-ThS
-       ThS +3.0000 H+ +0.5000 O2  =  + 1.0000 H2O + 1.0000 HS- + 1.0000 Th++++
-        log_k           96.0395
-	-delta_H	-669.906	kJ/mol	# Calculated enthalpy of reaction	ThS
-#	Enthalpy of formation:	-394.993 kJ/mol
-        -analytic -1.3919e+001 -1.2372e-002 3.3883e+004 0.0000e+000 0.0000e+000
-#       -Range:  0-200
-
-ThS2
-       ThS2 +2.0000 H+  =  + 1.0000 Th++++ + 2.0000 HS-
-        log_k           10.7872
-	-delta_H	-175.369	kJ/mol	# Calculated enthalpy of reaction	ThS2
-#	Enthalpy of formation:	-625.867 kJ/mol
-        -analytic -3.7691e+001 -2.3714e-002 8.4673e+003 1.0970e+001 1.4380e+002
-#       -Range:  0-200
-
-Thenardite
-        Na2SO4  =  + 1.0000 SO4-- + 2.0000 Na+
-        log_k           -0.3091
-	-delta_H	-2.33394	kJ/mol	# Calculated enthalpy of reaction	Thenardite
-#	Enthalpy of formation:	-1387.87 kJ/mol
-        -analytic -2.1202e+002 -7.1613e-002 5.1083e+003 8.7244e+001 7.9773e+001
-#       -Range:  0-300
-
-Thermonatrite
-        Na2CO3:H2O +1.0000 H+  =  + 1.0000 H2O + 1.0000 HCO3- + 2.0000 Na+
-        log_k           10.9623
-	-delta_H	-27.5869	kJ/mol	# Calculated enthalpy of reaction	Thermonatrite
-#	Enthalpy of formation:	-1428.78 kJ/mol
-        -analytic -1.4030e+002 -3.5263e-002 5.7840e+003 5.7528e+001 9.0295e+001
-#       -Range:  0-300
-
-Thorianite
-        ThO2 +4.0000 H+  =  + 1.0000 Th++++ + 2.0000 H2O
-        log_k           1.8624
-	-delta_H	-114.296	kJ/mol	# Calculated enthalpy of reaction	Thorianite
-#	Enthalpy of formation:	-1226.4 kJ/mol
-        -analytic -1.4249e+001 -2.4645e-003 4.3110e+003 -1.6605e-002 2.1598e+005
-#       -Range:  0-300
-
-Ti
-       Ti +2.0000 H2O +1.0000 O2  =  + 1.0000 Ti(OH)4
-        log_k           149.2978
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Ti
-#	Enthalpy of formation:	0 kJ/mol
-
-Ti2O3
-       Ti2O3 +4.0000 H2O +0.5000 O2  =  + 2.0000 Ti(OH)4
-        log_k           42.9866
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Ti2O3
-#	Enthalpy of formation:	-1520.78 kJ/mol
-
-Ti3O5
-       Ti3O5 +6.0000 H2O +0.5000 O2  =  + 3.0000 Ti(OH)4
-        log_k           34.6557
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Ti3O5
-#	Enthalpy of formation:	-2459.24 kJ/mol
-
-TiB2
-       TiB2 +5.0000 H2O +2.5000 O2  =  + 1.0000 Ti(OH)4 + 2.0000 B(OH)3
-        log_k           312.4194
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	TiB2
-#	Enthalpy of formation:	-323.883 kJ/mol
-
-TiBr3
-       TiBr3 +3.5000 H2O +0.2500 O2  =  + 1.0000 Ti(OH)4 + 3.0000 Br- + 3.0000 H+
-        log_k           47.7190
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	TiBr3
-#	Enthalpy of formation:	-548.378 kJ/mol
-
-TiBr4
-       TiBr4 +4.0000 H2O  =  + 1.0000 Ti(OH)4 + 4.0000 Br- + 4.0000 H+
-        log_k           32.9379
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	TiBr4
-#	Enthalpy of formation:	-616.822 kJ/mol
-
-TiC
-       TiC +3.0000 H2O +2.0000 O2  =  + 1.0000 H+ + 1.0000 HCO3- + 1.0000 Ti(OH)4
-        log_k           181.8139
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	TiC
-#	Enthalpy of formation:	-184.346 kJ/mol
-
-TiCl2
-       TiCl2 +3.0000 H2O +0.5000 O2  =  + 1.0000 Ti(OH)4 + 2.0000 Cl- + 2.0000 H+
-        log_k           70.9386
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	TiCl2
-#	Enthalpy of formation:	-514.012 kJ/mol
-
-TiCl3
-       TiCl3 +3.5000 H2O +0.2500 O2  =  + 1.0000 Ti(OH)4 + 3.0000 Cl- + 3.0000 H+
-        log_k           39.3099
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	TiCl3
-#	Enthalpy of formation:	-720.775 kJ/mol
-
-TiF4(am)
-       TiF4 +4.0000 H2O  =  + 1.0000 Ti(OH)4 + 4.0000 F- + 4.0000 H+
-        log_k           -12.4409
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	TiF4(am)
-#	Enthalpy of formation:	-1649.44 kJ/mol
-
-TiI4
-       TiI4 +4.0000 H2O  =  + 1.0000 Ti(OH)4 + 4.0000 H+ + 4.0000 I-
-        log_k           34.5968
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	TiI4
-#	Enthalpy of formation:	-375.555 kJ/mol
-
-TiN
-       TiN +3.5000 H2O +0.2500 O2  =  + 1.0000 NH3 + 1.0000 Ti(OH)4
-        log_k           35.2344
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	TiN
-#	Enthalpy of formation:	-338.304 kJ/mol
-
-TiO(alpha)
-       TiO +2.0000 H2O +0.5000 O2  =  + 1.0000 Ti(OH)4
-        log_k           61.1282
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	TiO(alpha)
-#	Enthalpy of formation:	-519.835 kJ/mol
-
-Tiemannite
-        HgSe  =  + 1.0000 Hg++ + 1.0000 Se--
-        log_k           -58.2188
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Tiemannite
-#	Enthalpy of formation:	-10.4 kcal/mol
-        -analytic -5.7618e+001 -1.3891e-002 -1.3223e+004 1.9351e+001 -2.0632e+002
-#       -Range:  0-300
-
-Titanite
-        CaTiSiO5 +2.0000 H+ +1.0000 H2O  =  + 1.0000 Ca++ + 1.0000 SiO2 + 1.0000 Ti(OH)4
-        log_k           719.5839
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Titanite
-#	Enthalpy of formation:	0 kcal/mol
-
-Tl
-       Tl +1.0000 H+ +0.2500 O2  =  + 0.5000 H2O + 1.0000 Tl+
-        log_k           27.1743
-	-delta_H	-134.53	kJ/mol	# Calculated enthalpy of reaction	Tl
-#	Enthalpy of formation:	0 kJ/mol
-        -analytic -3.7066e+001 -7.8341e-003 9.4594e+003 1.4896e+001 -1.7904e+005
-#       -Range:  0-300
-
-Tm
-       Tm +3.0000 H+ +0.7500 O2  =  + 1.0000 Tm+++ + 1.5000 H2O
-        log_k           181.7102
-	-delta_H	-1124.66	kJ/mol	# Calculated enthalpy of reaction	Tm
-#	Enthalpy of formation:	0 kJ/mol
-        -analytic -6.7440e+001 -2.8476e-002 5.9332e+004 2.3715e+001 -5.9611e+003
-#       -Range:  0-300
-
-Tm(OH)3
-       Tm(OH)3 +3.0000 H+  =  + 1.0000 Tm+++ + 3.0000 H2O
-        log_k           14.9852
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Tm(OH)3
-#	Enthalpy of formation:	0 kcal/mol
-
-Tm(OH)3(am)
-       Tm(OH)3 +3.0000 H+  =  + 1.0000 Tm+++ + 3.0000 H2O
-        log_k           17.2852
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Tm(OH)3(am)
-#	Enthalpy of formation:	0 kcal/mol
-
-Tm2(CO3)3
-       Tm2(CO3)3 +3.0000 H+  =  + 2.0000 Tm+++ + 3.0000 HCO3-
-        log_k           -2.4136
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Tm2(CO3)3
-#	Enthalpy of formation:	0 kcal/mol
-
-Tm2O3
-       Tm2O3 +6.0000 H+  =  + 2.0000 Tm+++ + 3.0000 H2O
-        log_k           44.7000
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Tm2O3
-#	Enthalpy of formation:	0 kcal/mol
-
-TmF3:.5H2O
-       TmF3:.5H2O  =  + 0.5000 H2O + 1.0000 Tm+++ + 3.0000 F-
-        log_k           -16.2000
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	TmF3:.5H2O
-#	Enthalpy of formation:	0 kcal/mol
-
-TmPO4:10H2O
-       TmPO4:10H2O +1.0000 H+  =  + 1.0000 HPO4-- + 1.0000 Tm+++ + 10.0000 H2O
-        log_k           -11.8782
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	TmPO4:10H2O
-#	Enthalpy of formation:	0 kcal/mol
-
-Tobermorite-11A
-        Ca5Si6H11O22.5 +10.0000 H+  =  + 5.0000 Ca++ + 6.0000 SiO2 + 10.5000 H2O
-        log_k           65.6121
-	-delta_H	-286.861	kJ/mol	# Calculated enthalpy of reaction	Tobermorite-11A
-#	Enthalpy of formation:	-2556.42 kcal/mol
-        -analytic 7.9123e+001 3.9150e-002 2.9429e+004 -3.9191e+001 -2.4122e+006
-#       -Range:  0-300
-
-Tobermorite-14A
-        Ca5Si6H21O27.5 +10.0000 H+  =  + 5.0000 Ca++ + 6.0000 SiO2 + 15.5000 H2O
-        log_k           63.8445
-	-delta_H	-230.959	kJ/mol	# Calculated enthalpy of reaction	Tobermorite-14A
-#	Enthalpy of formation:	-2911.36 kcal/mol
-        -analytic -2.0789e+002 5.2472e-003 3.9698e+004 6.7797e+001 -2.7532e+006
-#       -Range:  0-300
-
-Tobermorite-9A
-        Ca5Si6H6O20 +10.0000 H+  =  + 5.0000 Ca++ + 6.0000 SiO2 + 8.0000 H2O
-        log_k           69.0798
-	-delta_H	-329.557	kJ/mol	# Calculated enthalpy of reaction	Tobermorite-9A
-#	Enthalpy of formation:	-2375.42 kcal/mol
-        -analytic -6.3384e+001 1.1722e-002 3.8954e+004 1.2268e+001 -2.8681e+006
-#       -Range:  0-300
-
-Todorokite
-        Mn7O12:3H2O +16.0000 H+  =  + 1.0000 MnO4-- + 6.0000 Mn+++ + 11.0000 H2O
-        log_k           -45.8241
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Todorokite
-#	Enthalpy of formation:	0 kcal/mol
-
-Torbernite
-        Cu(UO2)2(PO4)2 +2.0000 H+  =  + 1.0000 Cu++ + 2.0000 HPO4-- + 2.0000 UO2++
-        log_k           -20.3225
-	-delta_H	-97.4022	kJ/mol	# Calculated enthalpy of reaction	Torbernite
-#	Enthalpy of formation:	-1065.74 kcal/mol
-        -analytic -6.7128e+001 -4.5878e-002 3.5071e+003 1.9682e+001 5.9579e+001
-#       -Range:  0-200
-
-Tremolite
-        Ca2Mg5Si8O22(OH)2 +14.0000 H+  =  + 2.0000 Ca++ + 5.0000 Mg++ + 8.0000 H2O + 8.0000 SiO2
-        log_k           61.2367
-	-delta_H	-406.404	kJ/mol	# Calculated enthalpy of reaction	Tremolite
-#	Enthalpy of formation:	-2944.04 kcal/mol
-        -analytic 8.5291e+001 4.6337e-002 3.9465e+004 -5.4414e+001 -3.1913e+006
-#       -Range:  0-300
-
-Trevorite
-        NiFe2O4 +8.0000 H+  =  + 1.0000 Ni++ + 2.0000 Fe+++ + 4.0000 H2O
-        log_k           9.7876
-	-delta_H	-215.338	kJ/mol	# Calculated enthalpy of reaction	Trevorite
-#	Enthalpy of formation:	-1081.15 kJ/mol
-        -analytic -1.4322e+002 -2.9429e-002 1.4518e+004 4.5698e+001 2.4658e+002
-#       -Range:  0-200
-
-Tridymite
-        SiO2  =  + 1.0000 SiO2
-        log_k           -3.8278
-	-delta_H	31.3664	kJ/mol	# Calculated enthalpy of reaction	Tridymite
-#	Enthalpy of formation:	-909.065 kJ/mol
-        -analytic 3.1594e+002 6.9315e-002 -1.1358e+004 -1.2219e+002 -1.9299e+002
-#       -Range:  0-200
-
-Troilite
-        FeS +1.0000 H+  =  + 1.0000 Fe++ + 1.0000 HS-
-        log_k           -3.8184
-	-delta_H	-7.3296	kJ/mol	# Calculated enthalpy of reaction	Troilite
-#	Enthalpy of formation:	-101.036 kJ/mol
-        -analytic -1.6146e+002 -5.3170e-002 4.0461e+003 6.4620e+001 6.3183e+001
-#       -Range:  0-300
-
-Trona-K
-        K2NaH(CO3)2:2H2O +1.0000 H+  =  + 1.0000 Na+ + 2.0000 H2O + 2.0000 HCO3- + 2.0000 K+
-        log_k           11.5891
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Trona-K
-#	Enthalpy of formation:	0 kcal/mol
-
-Tsumebite
-        Pb2Cu(PO4)(OH)3:3H2O +4.0000 H+  =  + 1.0000 Cu++ + 1.0000 HPO4-- + 2.0000 Pb++ + 6.0000 H2O
-        log_k           2.5318
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Tsumebite
-#	Enthalpy of formation:	0 kcal/mol
-
-Tyuyamunite
-        Ca(UO2)2(VO4)2  =  + 1.0000 Ca++ + 2.0000 UO2++ + 2.0000 VO4---
-        log_k           -53.3757
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Tyuyamunite
-#	Enthalpy of formation:	-1164.52 kcal/mol
-
-U
-       U +2.0000 H+ +1.5000 O2  =  + 1.0000 H2O + 1.0000 UO2++
-        log_k           212.7800
-	-delta_H	-1286.64	kJ/mol	# Calculated enthalpy of reaction	U
-#	Enthalpy of formation:	0 kJ/mol
-        -analytic -2.4912e+002 -4.7104e-002 8.1115e+004 8.7008e+001 -1.0158e+006
-#       -Range:  0-300
-
-U(CO3)2
-       U(CO3)2 +2.0000 H+  =  + 1.0000 U++++ + 2.0000 HCO3-
-        log_k           7.5227
-	-delta_H	-170.691	kJ/mol	# Calculated enthalpy of reaction	U(CO3)2
-#	Enthalpy of formation:	-1800.38 kJ/mol
-        -analytic -8.5952e+001 -2.5086e-002 1.0177e+004 2.7002e+001 1.7285e+002
-#       -Range:  0-200
-
-U(HPO4)2:4H2O
-       U(HPO4)2:4H2O  =  + 1.0000 U++++ + 2.0000 HPO4-- + 4.0000 H2O
-        log_k           -32.8650
-	-delta_H	16.1008	kJ/mol	# Calculated enthalpy of reaction	U(HPO4)2:4H2O
-#	Enthalpy of formation:	-4334.82 kJ/mol
-        -analytic -3.8694e+002 -1.3874e-001 6.4882e+003 1.5099e+002 1.0136e+002
-#       -Range:  0-300
-
-U(OH)2SO4
-       U(OH)2SO4 +2.0000 H+  =  + 1.0000 SO4-- + 1.0000 U++++ + 2.0000 H2O
-        log_k           -3.0731
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	U(OH)2SO4
-#	Enthalpy of formation:	0 kcal/mol
-
-U(SO3)2
-       U(SO3)2  =  + 1.0000 U++++ + 2.0000 SO3--
-        log_k           -36.7499
-	-delta_H	20.7008	kJ/mol	# Calculated enthalpy of reaction	U(SO3)2
-#	Enthalpy of formation:	-1883 kJ/mol
-        -analytic 5.8113e+001 -2.9981e-002 -7.0503e+003 -2.5175e+001 -1.1974e+002
-#       -Range:  0-200
-
-U(SO4)2
-       U(SO4)2  =  + 1.0000 U++++ + 2.0000 SO4--
-        log_k           -11.5178
-	-delta_H	-100.803	kJ/mol	# Calculated enthalpy of reaction	U(SO4)2
-#	Enthalpy of formation:	-2309.6 kJ/mol
-        -analytic 3.2215e+001 -2.8662e-002 7.1066e+002 -1.5190e+001 1.2057e+001
-#       -Range:  0-200
-
-U(SO4)2:4H2O
-       U(SO4)2:4H2O  =  + 1.0000 U++++ + 2.0000 SO4-- + 4.0000 H2O
-        log_k           -11.5287
-	-delta_H	-70.5565	kJ/mol	# Calculated enthalpy of reaction	U(SO4)2:4H2O
-#	Enthalpy of formation:	-3483.2 kJ/mol
-        -analytic -6.9548e+001 -2.9094e-002 3.8763e+003 2.1692e+001 6.5849e+001
-#       -Range:  0-200
-
-U(SO4)2:8H2O
-       U(SO4)2:8H2O  =  + 1.0000 U++++ + 2.0000 SO4-- + 8.0000 H2O
-        log_k           -12.5558
-	-delta_H	-34.5098	kJ/mol	# Calculated enthalpy of reaction	U(SO4)2:8H2O
-#	Enthalpy of formation:	-4662.6 kJ/mol
-        -analytic -1.7141e+002 -2.9548e-002 6.7423e+003 5.8614e+001 1.1455e+002
-#       -Range:  0-200
-
-U2C3
-       U2C3 +4.5000 O2 +3.0000 H+  =  + 2.0000 U+++ + 3.0000 HCO3-
-        log_k           455.3078
-	-delta_H	-2810.1	kJ/mol	# Calculated enthalpy of reaction	U2C3
-#	Enthalpy of formation:	-183.3 kJ/mol
-        -analytic -3.8340e+002 -1.5374e-001 1.5922e+005 1.4643e+002 -1.0584e+006
-#       -Range:  0-300
-
-U2F9
-       U2F9 +2.0000 H2O  =  + 1.0000 U++++ + 1.0000 UO2+ + 4.0000 H+ + 9.0000 F-
-        log_k           -45.5022
-	-delta_H	-46.8557	kJ/mol	# Calculated enthalpy of reaction	U2F9
-#	Enthalpy of formation:	-4015.92 kJ/mol
-        -analytic -8.8191e+002 -3.0477e-001 2.0493e+004 3.4690e+002 3.2003e+002
-#       -Range:  0-300
-
-U2O2Cl5
-       U2O2Cl5  =  + 1.0000 U++++ + 1.0000 UO2+ + 5.0000 Cl-
-        log_k           19.2752
-	-delta_H	-254.325	kJ/mol	# Calculated enthalpy of reaction	U2O2Cl5
-#	Enthalpy of formation:	-2197.4 kJ/mol
-        -analytic -4.3945e+002 -1.6239e-001 2.1694e+004 1.7551e+002 3.3865e+002
-#       -Range:  0-300
-
-U2O3F6
-       U2O3F6 +1.0000 H2O  =  + 2.0000 H+ + 2.0000 UO2++ + 6.0000 F-
-        log_k           -2.5066
-	-delta_H	-185.047	kJ/mol	# Calculated enthalpy of reaction	U2O3F6
-#	Enthalpy of formation:	-3579.2 kJ/mol
-        -analytic -3.2332e+001 -5.9519e-002 5.7857e+003 1.1372e+001 9.8260e+001
-#       -Range:  0-200
-
-U2S3
-       U2S3 +3.0000 H+  =  + 2.0000 U+++ + 3.0000 HS-
-        log_k           6.5279
-	-delta_H	-147.525	kJ/mol	# Calculated enthalpy of reaction	U2S3
-#	Enthalpy of formation:	-879 kJ/mol
-        -analytic -3.0494e+002 -1.0983e-001 1.3647e+004 1.2059e+002 2.1304e+002
-#       -Range:  0-300
-
-U2Se3
-       U2Se3 +4.5000 O2  =  + 2.0000 U+++ + 3.0000 SeO3--
-        log_k           248.0372
-	-delta_H	-1740.18	kJ/mol	# Calculated enthalpy of reaction	U2Se3
-#	Enthalpy of formation:	-711 kJ/mol
-        -analytic 4.9999e+002 -1.6488e-002 6.4991e+004 -1.8795e+002 1.1035e+003
-#       -Range:  0-200
-
-U3As4
-       U3As4 +5.2500 O2 +5.0000 H+ +1.5000 H2O  =  + 3.0000 U+++ + 4.0000 H2AsO3-
-        log_k           487.6802
-	-delta_H	-3114.02	kJ/mol	# Calculated enthalpy of reaction	U3As4
-#	Enthalpy of formation:	-720 kJ/mol
-        -analytic -9.0215e+002 -2.5804e-001 1.9974e+005 3.3331e+002 -2.4911e+006
-#       -Range:  0-300
-
-U3O5F8
-       U3O5F8 +1.0000 H2O  =  + 2.0000 H+ + 3.0000 UO2++ + 8.0000 F-
-        log_k           -2.7436
-	-delta_H	-260.992	kJ/mol	# Calculated enthalpy of reaction	U3O5F8
-#	Enthalpy of formation:	-5192.95 kJ/mol
-        -analytic -7.7653e+002 -2.7294e-001 2.9180e+004 3.0599e+002 4.5556e+002
-#       -Range:  0-300
-
-U3P4
-       U3P4 +7.2500 O2 +1.5000 H2O +1.0000 H+  =  + 3.0000 U+++ + 4.0000 HPO4--
-        log_k           827.5586
-	-delta_H	-5275.9	kJ/mol	# Calculated enthalpy of reaction	U3P4
-#	Enthalpy of formation:	-843 kJ/mol
-        -analytic -2.7243e+003 -6.2927e-001 4.0130e+005 1.0021e+003 -7.6720e+006
-#       -Range:  0-300
-
-U3S5
-       U3S5 +5.0000 H+  =  + 1.0000 U++++ + 2.0000 U+++ + 5.0000 HS-
-        log_k           -0.3680
-	-delta_H	-218.942	kJ/mol	# Calculated enthalpy of reaction	U3S5
-#	Enthalpy of formation:	-1431 kJ/mol
-        -analytic -1.1011e+002 -6.7959e-002 1.0369e+004 3.8481e+001 1.7611e+002
-#       -Range:  0-200
-
-U3Sb4
-       U3Sb4 +9.0000 H+ +5.2500 O2 +1.5000 H2O  =  + 3.0000 U+++ + 4.0000 Sb(OH)3
-        log_k           575.0349
-	-delta_H	-3618.1	kJ/mol	# Calculated enthalpy of reaction	U3Sb4
-#	Enthalpy of formation:	-451.9 kJ/mol
-
-U3Se4
-       U3Se4 +6.2500 O2 +1.0000 H+  =  + 0.5000 H2O + 3.0000 U+++ + 4.0000 SeO3--
-        log_k           375.2823
-	-delta_H	-2588.16	kJ/mol	# Calculated enthalpy of reaction	U3Se4
-#	Enthalpy of formation:	-983 kJ/mol
-        -analytic 6.7219e+002 -2.2708e-002 1.0025e+005 -2.5317e+002 1.7021e+003
-#       -Range:  0-200
-
-U3Se5
-       U3Se5 +7.2500 O2 +0.5000 H2O  =  + 1.0000 H+ + 3.0000 U+++ + 5.0000 SeO3--
-        log_k           376.5747
-	-delta_H	-2652.38	kJ/mol	# Calculated enthalpy of reaction	U3Se5
-#	Enthalpy of formation:	-1130 kJ/mol
-        -analytic 8.3306e+002 -2.6526e-002 9.5737e+004 -3.1109e+002 1.6255e+003
-#       -Range:  0-200
-
-U4F17
-       U4F17 +2.0000 H2O  =  + 1.0000 UO2+ + 3.0000 U++++ + 4.0000 H+ + 17.0000 F-
-        log_k           -104.7657
-	-delta_H	-78.2955	kJ/mol	# Calculated enthalpy of reaction	U4F17
-#	Enthalpy of formation:	-7849.66 kJ/mol
-        -analytic -1.7466e+003 -5.9186e-001 4.0017e+004 6.8046e+002 6.2494e+002
-#       -Range:  0-300
-
-U5O12Cl
-       U5O12Cl +4.0000 H+  =  + 1.0000 Cl- + 2.0000 H2O + 5.0000 UO2+
-        log_k           -18.7797
-	-delta_H	-9.99133	kJ/mol	# Calculated enthalpy of reaction	U5O12Cl
-#	Enthalpy of formation:	-5854.4 kJ/mol
-        -analytic -7.3802e+001 2.9180e-002 4.6804e+003 1.2371e+001 7.9503e+001
-#       -Range:  0-200
-
-UAs
-       UAs +2.0000 H+ +1.5000 O2  =  + 1.0000 H2AsO3- + 1.0000 U+++
-        log_k           149.0053
-	-delta_H	-951.394	kJ/mol	# Calculated enthalpy of reaction	UAs
-#	Enthalpy of formation:	-234.3 kJ/mol
-        -analytic -5.0217e+001 -4.2992e-002 4.8480e+004 1.9964e+001 7.5650e+002
-#       -Range:  0-300
-
-UAs2
-       UAs2 +2.2500 O2 +1.5000 H2O +1.0000 H+  =  + 1.0000 U+++ + 2.0000 H2AsO3-
-        log_k           189.1058
-	-delta_H	-1210.63	kJ/mol	# Calculated enthalpy of reaction	UAs2
-#	Enthalpy of formation:	-252 kJ/mol
-        -analytic -8.7361e+001 -7.5252e-002 6.1445e+004 3.7485e+001 9.5881e+002
-#       -Range:  0-300
-
-UBr2Cl
-       UBr2Cl  =  + 1.0000 Cl- + 1.0000 U+++ + 2.0000 Br-
-        log_k           17.7796
-	-delta_H	-148.586	kJ/mol	# Calculated enthalpy of reaction	UBr2Cl
-#	Enthalpy of formation:	-750.6 kJ/mol
-        -analytic 3.0364e+000 -3.2187e-002 5.2314e+003 2.7418e+000 8.8836e+001
-#       -Range:  0-200
-
-UBr2Cl2
-       UBr2Cl2  =  + 1.0000 U++++ + 2.0000 Br- + 2.0000 Cl-
-        log_k           26.2185
-	-delta_H	-260.466	kJ/mol	# Calculated enthalpy of reaction	UBr2Cl2
-#	Enthalpy of formation:	-907.9 kJ/mol
-        -analytic 3.8089e+000 -3.8781e-002 1.0125e+004 0.0000e+000 0.0000e+000
-#       -Range:  0-200
-
-UBr3
-       UBr3  =  + 1.0000 U+++ + 3.0000 Br-
-        log_k           20.2249
-	-delta_H	-154.91	kJ/mol	# Calculated enthalpy of reaction	UBr3
-#	Enthalpy of formation:	-698.7 kJ/mol
-        -analytic -2.4366e+002 -9.8651e-002 1.2538e+004 1.0151e+002 1.9572e+002
-#       -Range:  0-300
-
-UBr3Cl
-       UBr3Cl  =  + 1.0000 Cl- + 1.0000 U++++ + 3.0000 Br-
-        log_k           29.1178
-	-delta_H	-270.49	kJ/mol	# Calculated enthalpy of reaction	UBr3Cl
-#	Enthalpy of formation:	-852.3 kJ/mol
-        -analytic 1.1204e+001 -3.7109e-002 1.0473e+004 -2.4905e+000 1.7784e+002
-#       -Range:  0-200
-
-UBr4
-       UBr4  =  + 1.0000 U++++ + 4.0000 Br-
-        log_k           31.2904
-	-delta_H	-275.113	kJ/mol	# Calculated enthalpy of reaction	UBr4
-#	Enthalpy of formation:	-802.1 kJ/mol
-        -analytic -3.3800e+002 -1.2940e-001 2.0674e+004 1.3678e+002 3.2270e+002
-#       -Range:  0-300
-
-UBr5
-       UBr5 +2.0000 H2O  =  + 1.0000 UO2+ + 4.0000 H+ + 5.0000 Br-
-        log_k           41.6312
-	-delta_H	-250.567	kJ/mol	# Calculated enthalpy of reaction	UBr5
-#	Enthalpy of formation:	-810.4 kJ/mol
-        -analytic -3.2773e+002 -1.4356e-001 1.8709e+004 1.4117e+002 2.9204e+002
-#       -Range:  0-300
-
-UBrCl2
-       UBrCl2  =  + 1.0000 Br- + 1.0000 U+++ + 2.0000 Cl-
-        log_k           14.5048
-	-delta_H	-132.663	kJ/mol	# Calculated enthalpy of reaction	UBrCl2
-#	Enthalpy of formation:	-812.1 kJ/mol
-        -analytic -5.3713e+000 -3.4256e-002 4.6251e+003 5.8875e+000 7.8542e+001
-#       -Range:  0-200
-
-UBrCl3
-       UBrCl3  =  + 1.0000 Br- + 1.0000 U++++ + 3.0000 Cl-
-        log_k           23.5258
-	-delta_H	-246.642	kJ/mol	# Calculated enthalpy of reaction	UBrCl3
-#	Enthalpy of formation:	-967.3 kJ/mol
-        -analytic -5.6867e+000 -4.1166e-002 9.6664e+003 3.6579e+000 1.6415e+002
-#       -Range:  0-200
-
-UC
-       UC +2.0000 H+ +1.7500 O2  =  + 0.5000 H2O + 1.0000 HCO3- + 1.0000 U+++
-        log_k           194.8241
-	-delta_H	-1202.82	kJ/mol	# Calculated enthalpy of reaction	UC
-#	Enthalpy of formation:	-97.9 kJ/mol
-        -analytic -4.6329e+001 -4.4600e-002 6.1417e+004 1.9566e+001 9.5836e+002
-#       -Range:  0-300
-
-UC1.94(alpha)
-       UC1.94 +2.6900 O2 +1.0600 H+ +0.4400 H2O  =  + 1.0000 U+++ + 1.9400 HCO3-
-        log_k           257.1619
-	-delta_H	-1583.84	kJ/mol	# Calculated enthalpy of reaction	UC1.94(alpha)
-#	Enthalpy of formation:	-85.324 kJ/mol
-        -analytic -5.8194e+002 -1.4610e-001 1.0917e+005 2.1638e+002 -1.6852e+006
-#       -Range:  0-300
-
-UCl2F2
-       UCl2F2  =  + 1.0000 U++++ + 2.0000 Cl- + 2.0000 F-
-        log_k           -3.5085
-	-delta_H	-130.055	kJ/mol	# Calculated enthalpy of reaction	UCl2F2
-#	Enthalpy of formation:	-1466 kJ/mol
-        -analytic -3.9662e+002 -1.3879e-001 1.4710e+004 1.5562e+002 2.2965e+002
-#       -Range:  0-300
-
-UCl2I2
-       UCl2I2  =  + 1.0000 U++++ + 2.0000 Cl- + 2.0000 I-
-        log_k           30.2962
-	-delta_H	-270.364	kJ/mol	# Calculated enthalpy of reaction	UCl2I2
-#	Enthalpy of formation:	-768.8 kJ/mol
-        -analytic -1.2922e+001 -4.3178e-002 1.1219e+004 7.4562e+000 1.9052e+002
-#       -Range:  0-200
-
-UCl3
-       UCl3  =  + 1.0000 U+++ + 3.0000 Cl-
-        log_k           13.0062
-	-delta_H	-126.639	kJ/mol	# Calculated enthalpy of reaction	UCl3
-#	Enthalpy of formation:	-863.7 kJ/mol
-        -analytic -2.6388e+002 -1.0241e-001 1.1629e+004 1.0846e+002 1.8155e+002
-#       -Range:  0-300
-
-UCl3F
-       UCl3F  =  + 1.0000 F- + 1.0000 U++++ + 3.0000 Cl-
-        log_k           10.3200
-	-delta_H	-184.787	kJ/mol	# Calculated enthalpy of reaction	UCl3F
-#	Enthalpy of formation:	-1243 kJ/mol
-        -analytic -3.7971e+002 -1.3681e-001 1.7127e+004 1.5086e+002 2.6736e+002
-#       -Range:  0-300
-
-UCl3I
-       UCl3I  =  + 1.0000 I- + 1.0000 U++++ + 3.0000 Cl-
-        log_k           25.5388
-	-delta_H	-251.041	kJ/mol	# Calculated enthalpy of reaction	UCl3I
-#	Enthalpy of formation:	-898.3 kJ/mol
-        -analytic -1.3362e+001 -4.3214e-002 1.0167e+004 7.1426e+000 1.7265e+002
-#       -Range:  0-200
-
-UCl4
-       UCl4  =  + 1.0000 U++++ + 4.0000 Cl-
-        log_k           21.9769
-	-delta_H	-240.719	kJ/mol	# Calculated enthalpy of reaction	UCl4
-#	Enthalpy of formation:	-1018.8 kJ/mol
-        -analytic -3.6881e+002 -1.3618e-001 1.9685e+004 1.4763e+002 3.0727e+002
-#       -Range:  0-300
-
-UCl5
-       UCl5 +2.0000 H2O  =  + 1.0000 UO2+ + 4.0000 H+ + 5.0000 Cl-
-        log_k           37.3147
-	-delta_H	-249.849	kJ/mol	# Calculated enthalpy of reaction	UCl5
-#	Enthalpy of formation:	-1039 kJ/mol
-        -analytic -3.6392e+002 -1.5133e-001 1.9617e+004 1.5376e+002 3.0622e+002
-#       -Range:  0-300
-
-UCl6
-       UCl6 +2.0000 H2O  =  + 1.0000 UO2++ + 4.0000 H+ + 6.0000 Cl-
-        log_k           57.5888
-	-delta_H	-383.301	kJ/mol	# Calculated enthalpy of reaction	UCl6
-#	Enthalpy of formation:	-1066.5 kJ/mol
-        -analytic -4.5589e+002 -1.9203e-001 2.8029e+004 1.9262e+002 4.3750e+002
-#       -Range:  0-300
-
-UClF3
-       UClF3  =  + 1.0000 Cl- + 1.0000 U++++ + 3.0000 F-
-        log_k           -17.5122
-	-delta_H	-74.3225	kJ/mol	# Calculated enthalpy of reaction	UClF3
-#	Enthalpy of formation:	-1690 kJ/mol
-        -analytic -4.1346e+002 -1.4077e-001 1.2237e+004 1.6036e+002 1.9107e+002
-#       -Range:  0-300
-
-UClI3
-       UClI3  =  + 1.0000 Cl- + 1.0000 U++++ + 3.0000 I-
-        log_k           35.2367
-	-delta_H	-285.187	kJ/mol	# Calculated enthalpy of reaction	UClI3
-#	Enthalpy of formation:	-643.8 kJ/mol
-        -analytic -1.1799e+001 -4.3208e-002 1.2045e+004 7.8829e+000 2.0455e+002
-#       -Range:  0-200
-
-UF3
-       UF3  =  + 1.0000 U+++ + 3.0000 F-
-        log_k           -19.4125
-	-delta_H	6.2572	kJ/mol	# Calculated enthalpy of reaction	UF3
-#	Enthalpy of formation:	-1501.4 kJ/mol
-        -analytic -3.1530e+002 -1.0945e-001 6.1335e+003 1.2443e+002 9.5799e+001
-#       -Range:  0-300
-
-UF4
-       UF4  =  + 1.0000 U++++ + 4.0000 F-
-        log_k           -29.2004
-	-delta_H	-18.3904	kJ/mol	# Calculated enthalpy of reaction	UF4
-#	Enthalpy of formation:	-1914.2 kJ/mol
-        -analytic -4.2411e+002 -1.4147e-001 9.6621e+003 1.6352e+002 1.5089e+002
-#       -Range:  0-300
-
-UF4:2.5H2O
-       UF4:2.5H2O  =  + 1.0000 U++++ + 2.5000 H2O + 4.0000 F-
-        log_k           -33.3685
-	-delta_H	24.2888	kJ/mol	# Calculated enthalpy of reaction	UF4:2.5H2O
-#	Enthalpy of formation:	-2671.47 kJ/mol
-        -analytic -4.4218e+002 -1.4305e-001 8.2922e+003 1.7118e+002 1.2952e+002
-#       -Range:  0-300
-
-UF5(alpha)
-       UF5 +2.0000 H2O  =  + 1.0000 UO2+ + 4.0000 H+ + 5.0000 F-
-        log_k           -12.8376
-	-delta_H	-54.8883	kJ/mol	# Calculated enthalpy of reaction	UF5(alpha)
-#	Enthalpy of formation:	-2075.3 kJ/mol
-        -analytic -4.5126e+002 -1.6121e-001 1.1997e+004 1.8030e+002 1.8733e+002
-#       -Range:  0-300
-
-UF5(beta)
-       UF5 +2.0000 H2O  =  + 1.0000 UO2+ + 4.0000 H+ + 5.0000 F-
-        log_k           -13.1718
-	-delta_H	-46.9883	kJ/mol	# Calculated enthalpy of reaction	UF5(beta)
-#	Enthalpy of formation:	-2083.2 kJ/mol
-        -analytic -4.5020e+002 -1.6121e-001 1.1584e+004 1.8030e+002 1.8089e+002
-#       -Range:  0-300
-
-UF6
-       UF6 +2.0000 H2O  =  + 1.0000 UO2++ + 4.0000 H+ + 6.0000 F-
-        log_k           17.4292
-	-delta_H	-261.709	kJ/mol	# Calculated enthalpy of reaction	UF6
-#	Enthalpy of formation:	-2197.7 kJ/mol
-        -analytic -5.8427e+002 -2.1223e-001 2.5296e+004 2.3440e+002 3.9489e+002
-#       -Range:  0-300
-
-UH3(beta)
-       UH3 +3.0000 H+ +1.5000 O2  =  + 1.0000 U+++ + 3.0000 H2O
-        log_k           199.7683
-	-delta_H	-1201.43	kJ/mol	# Calculated enthalpy of reaction	UH3(beta)
-#	Enthalpy of formation:	-126.98 kJ/mol
-        -analytic 5.2870e+001 4.2151e-003 6.0167e+004 -2.2701e+001 1.0217e+003
-#       -Range:  0-200
-
-UI3
-       UI3  =  + 1.0000 U+++ + 3.0000 I-
-        log_k           29.0157
-	-delta_H	-192.407	kJ/mol	# Calculated enthalpy of reaction	UI3
-#	Enthalpy of formation:	-467.4 kJ/mol
-        -analytic -2.4505e+002 -9.9867e-002 1.4579e+004 1.0301e+002 2.2757e+002
-#       -Range:  0-300
-
-UI4
-       UI4  =  + 1.0000 U++++ + 4.0000 I-
-        log_k           39.3102
-	-delta_H	-300.01	kJ/mol	# Calculated enthalpy of reaction	UI4
-#	Enthalpy of formation:	-518.8 kJ/mol
-        -analytic -3.4618e+002 -1.3227e-001 2.2320e+004 1.4145e+002 3.4839e+002
-#       -Range:  0-300
-
-UN
-       UN +3.0000 H+  =  + 1.0000 NH3 + 1.0000 U+++
-        log_k           41.7130
-	-delta_H	-280.437	kJ/mol	# Calculated enthalpy of reaction	UN
-#	Enthalpy of formation:	-290 kJ/mol
-        -analytic -1.6393e+002 -1.1679e-003 2.8845e+003 6.5637e+001 3.0122e+006
-#       -Range:  0-300
-
-UN1.59(alpha)
-       UN1.59 +1.8850 H2O +1.0000 H+ +0.0575 O2  =  + 1.0000 UO2+ + 1.5900 NH3
-        log_k           38.3930
-	-delta_H	-235.75	kJ/mol	# Calculated enthalpy of reaction	UN1.59(alpha)
-#	Enthalpy of formation:	-379.2 kJ/mol
-        -analytic 1.8304e+001 1.1109e-002 1.2064e+004 -9.5741e+000 2.0485e+002
-#       -Range:  0-200
-
-UN1.73(alpha)
-       UN1.73 +2.0950 H2O +1.0000 H+  =  + 0.0475 O2 + 1.0000 UO2+ + 1.7300 NH3
-        log_k           27.2932
-	-delta_H	-169.085	kJ/mol	# Calculated enthalpy of reaction	UN1.73(alpha)
-#	Enthalpy of formation:	-398.5 kJ/mol
-        -analytic 1.0012e+001 1.0398e-002 8.9348e+003 -6.3817e+000 1.5172e+002
-#       -Range:  0-200
-
-UO2(AsO3)2
-       UO2(AsO3)2 +2.0000 H2O  =  + 1.0000 UO2++ + 2.0000 H2AsO4-
-        log_k           6.9377
-	-delta_H	-109.843	kJ/mol	# Calculated enthalpy of reaction	UO2(AsO3)2
-#	Enthalpy of formation:	-2156.6 kJ/mol
-        -analytic -1.6050e+002 -6.6472e-002 8.2129e+003 6.4533e+001 1.2820e+002
-#       -Range:  0-300
-
-UO2(IO3)2
-       UO2(IO3)2  =  + 1.0000 UO2++ + 2.0000 IO3-
-        log_k           -7.2871
-	-delta_H	-0.3862	kJ/mol	# Calculated enthalpy of reaction	UO2(IO3)2
-#	Enthalpy of formation:	-1461.28 kJ/mol
-        -analytic -2.7047e+001 -1.4267e-002 -1.5055e+001 9.7226e+000 -2.4640e-001
-#       -Range:  0-200
-
-UO2(NO3)2
-       UO2(NO3)2  =  + 1.0000 UO2++ + 2.0000 NO3-
-        log_k           11.9598
-	-delta_H	-81.6219	kJ/mol	# Calculated enthalpy of reaction	UO2(NO3)2
-#	Enthalpy of formation:	-1351 kJ/mol
-        -analytic -1.2216e+001 -1.1261e-002 3.9895e+003 5.7166e+000 6.7751e+001
-#       -Range:  0-200
-
-UO2(NO3)2:2H2O
-       UO2(NO3)2:2H2O  =  + 1.0000 UO2++ + 2.0000 H2O + 2.0000 NO3-
-        log_k           4.9446
-	-delta_H	-25.5995	kJ/mol	# Calculated enthalpy of reaction	UO2(NO3)2:2H2O
-#	Enthalpy of formation:	-1978.7 kJ/mol
-        -analytic -1.3989e+002 -5.2130e-002 4.3758e+003 5.8868e+001 6.8322e+001
-#       -Range:  0-300
-
-UO2(NO3)2:3H2O
-       UO2(NO3)2:3H2O  =  + 1.0000 UO2++ + 2.0000 NO3- + 3.0000 H2O
-        log_k           3.7161
-	-delta_H	-9.73686	kJ/mol	# Calculated enthalpy of reaction	UO2(NO3)2:3H2O
-#	Enthalpy of formation:	-2280.4 kJ/mol
-        -analytic -1.5037e+002 -5.2234e-002 4.0783e+003 6.3024e+001 6.3682e+001
-#       -Range:  0-300
-
-UO2(NO3)2:6H2O
-       UO2(NO3)2:6H2O  =  + 1.0000 UO2++ + 2.0000 NO3- + 6.0000 H2O
-        log_k           2.3189
-	-delta_H	19.8482	kJ/mol	# Calculated enthalpy of reaction	UO2(NO3)2:6H2O
-#	Enthalpy of formation:	-3167.5 kJ/mol
-        -analytic -1.4019e+002 -4.3682e-002 2.7842e+003 5.9070e+001 4.3486e+001
-#       -Range:  0-300
-
-UO2(NO3)2:H2O
-       UO2(NO3)2:H2O  =  + 1.0000 H2O + 1.0000 UO2++ + 2.0000 NO3-
-        log_k           8.5103
-	-delta_H	-54.4602	kJ/mol	# Calculated enthalpy of reaction	UO2(NO3)2:H2O
-#	Enthalpy of formation:	-1664 kJ/mol
-        -analytic -3.7575e+001 -1.1342e-002 3.7548e+003 1.4899e+001 6.3776e+001
-#       -Range:  0-200
-
-UO2(OH)2(beta)
-       UO2(OH)2 +2.0000 H+  =  + 1.0000 UO2++ + 2.0000 H2O
-        log_k           4.9457
-	-delta_H	-56.8767	kJ/mol	# Calculated enthalpy of reaction	UO2(OH)2(beta)
-#	Enthalpy of formation:	-1533.8 kJ/mol
-        -analytic -1.7478e+001 -1.6806e-003 3.4226e+003 4.6260e+000 5.3412e+001
-#       -Range:  0-300
-
-UO2(PO3)2
-       UO2(PO3)2 +2.0000 H2O  =  + 1.0000 UO2++ + 2.0000 H+ + 2.0000 HPO4--
-        log_k           -16.2805
-	-delta_H	-58.4873	kJ/mol	# Calculated enthalpy of reaction	UO2(PO3)2
-#	Enthalpy of formation:	-2973 kJ/mol
-        -analytic -3.2995e+002 -1.3747e-001 8.0652e+003 1.3237e+002 1.2595e+002
-#       -Range:  0-300
-
-UO2(am)
-       UO2 +4.0000 H+  =  + 1.0000 U++++ + 2.0000 H2O
-        log_k           0.1091
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	UO2(am)
-#	Enthalpy of formation:	0 kcal/mol
-
-UO2.25
-       UO2.25 +2.5000 H+  =  + 0.5000 U++++ + 0.5000 UO2+ + 1.2500 H2O
-        log_k           -4.8193
-	-delta_H	-37.1614	kJ/mol	# Calculated enthalpy of reaction	UO2.25
-#	Enthalpy of formation:	-1128.3 kJ/mol
-        -analytic -1.9073e+002 -4.1793e-002 7.3391e+003 7.0213e+001 1.1457e+002
-#       -Range:  0-300
-
-UO2.25(beta)
-       UO2.25 +2.5000 H+  =  + 0.5000 U++++ + 0.5000 UO2+ + 1.2500 H2O
-        log_k           -4.7593
-	-delta_H	-38.0614	kJ/mol	# Calculated enthalpy of reaction	UO2.25(beta)
-#	Enthalpy of formation:	-1127.4 kJ/mol
-        -analytic -3.6654e+001 -2.4013e-003 2.9632e+003 9.1625e+000 4.6249e+001
-#       -Range:  0-300
-
-UO2.3333(beta)
-#       UO2.3333 +8.0000 H+  =  + 0.3333 O2 + 2.0000 U++++ + 4.0000 H2O
-       (UO2.3333)2 + 8.0000 H+  =  0.3333 O2 + 2.0000 U++++ + 4.0000 H2O 
-        log_k           -27.7177
-	-delta_H	-1187.8	kJ/mol	# Calculated enthalpy of reaction	UO2.3333(beta)
-#	Enthalpy of formation:	-1142 kJ/mol
-        -analytic -7.4790e+000 -6.8382e-004 -2.7277e+003 -7.2107e+000 6.1873e+005
-#       -Range:  0-300
-
-UO2.6667
-#       UO2.6667 +8.0000 H+  =  + 0.6667 O2 + 2.0000 U++++ + 4.0000 H2O
-       (UO2.6667)2 +8.0000 H+  =  + 0.6667 O2 + 2.0000 U++++ + 4.0000 H2O 
-        log_k           -43.6051
-	-delta_H	-1142.24	kJ/mol	# Calculated enthalpy of reaction	UO2.6667
-#	Enthalpy of formation:	-1191.6 kJ/mol
-        -analytic 1.2095e+002 2.0118e-002 -1.4968e+004 -5.3552e+001 1.0813e+006
-#       -Range:  0-300
-
-UO2Br2
-       UO2Br2  =  + 1.0000 UO2++ + 2.0000 Br-
-        log_k           16.5103
-	-delta_H	-124.607	kJ/mol	# Calculated enthalpy of reaction	UO2Br2
-#	Enthalpy of formation:	-1137.4 kJ/mol
-        -analytic -1.4876e+002 -6.2715e-002 9.0200e+003 6.2108e+001 1.4079e+002
-#       -Range:  0-300
-
-UO2Br2:3H2O
-       UO2Br2:3H2O  =  + 1.0000 UO2++ + 2.0000 Br- + 3.0000 H2O
-        log_k           9.4113
-	-delta_H	-61.5217	kJ/mol	# Calculated enthalpy of reaction	UO2Br2:3H2O
-#	Enthalpy of formation:	-2058 kJ/mol
-        -analytic -6.8507e+001 -1.6834e-002 5.1409e+003 2.6546e+001 8.7324e+001
-#       -Range:  0-200
-
-UO2Br2:H2O
-       UO2Br2:H2O  =  + 1.0000 H2O + 1.0000 UO2++ + 2.0000 Br-
-        log_k           12.1233
-	-delta_H	-91.945	kJ/mol	# Calculated enthalpy of reaction	UO2Br2:H2O
-#	Enthalpy of formation:	-1455.9 kJ/mol
-        -analytic -1.7519e+001 -1.6603e-002 4.3544e+003 8.0748e+000 7.3950e+001
-#       -Range:  0-200
-
-UO2BrOH:2H2O
-       UO2BrOH:2H2O +1.0000 H+  =  + 1.0000 Br- + 1.0000 UO2++ + 3.0000 H2O
-        log_k           4.2026
-	-delta_H	-39.8183	kJ/mol	# Calculated enthalpy of reaction	UO2BrOH:2H2O
-#	Enthalpy of formation:	-1958.2 kJ/mol
-        -analytic -8.3411e+001 -1.0024e-002 5.0411e+003 2.9781e+001 8.5633e+001
-#       -Range:  0-200
-
-UO2CO3
-       UO2CO3 +1.0000 H+  =  + 1.0000 HCO3- + 1.0000 UO2++
-        log_k           -4.1267
-	-delta_H	-19.2872	kJ/mol	# Calculated enthalpy of reaction	UO2CO3
-#	Enthalpy of formation:	-1689.65 kJ/mol
-        -analytic -4.4869e+001 -1.1541e-002 1.9475e+003 1.5215e+001 3.3086e+001
-#       -Range:  0-200
-
-UO2Cl
-       UO2Cl  =  + 1.0000 Cl- + 1.0000 UO2+
-        log_k           -0.5154
-	-delta_H	-21.1067	kJ/mol	# Calculated enthalpy of reaction	UO2Cl
-#	Enthalpy of formation:	-1171.1 kJ/mol
-        -analytic -7.3291e+001 -2.5940e-002 2.5753e+003 2.9038e+001 4.0207e+001
-#       -Range:  0-300
-
-UO2Cl2
-       UO2Cl2  =  + 1.0000 UO2++ + 2.0000 Cl-
-        log_k           12.1394
-	-delta_H	-109.559	kJ/mol	# Calculated enthalpy of reaction	UO2Cl2
-#	Enthalpy of formation:	-1243.6 kJ/mol
-        -analytic -1.6569e+002 -6.6249e-002 8.6920e+003 6.8055e+001 1.3568e+002
-#       -Range:  0-300
-
-UO2Cl2:3H2O
-       UO2Cl2:3H2O  =  + 1.0000 UO2++ + 2.0000 Cl- + 3.0000 H2O
-        log_k           5.6163
-	-delta_H	-45.8743	kJ/mol	# Calculated enthalpy of reaction	UO2Cl2:3H2O
-#	Enthalpy of formation:	-2164.8 kJ/mol
-        -analytic -8.4932e+001 -2.0867e-002 4.7594e+003 3.2654e+001 8.0850e+001
-#       -Range:  0-200
-
-UO2Cl2:H2O
-       UO2Cl2:H2O  =  + 1.0000 H2O + 1.0000 UO2++ + 2.0000 Cl-
-        log_k           8.2880
-	-delta_H	-79.1977	kJ/mol	# Calculated enthalpy of reaction	UO2Cl2:H2O
-#	Enthalpy of formation:	-1559.8 kJ/mol
-        -analytic -3.4458e+001 -2.0630e-002 4.1231e+003 1.4170e+001 7.0029e+001
-#       -Range:  0-200
-
-UO2ClOH:2H2O
-       UO2ClOH:2H2O +1.0000 H+  =  + 1.0000 Cl- + 1.0000 UO2++ + 3.0000 H2O
-        log_k           2.3064
-	-delta_H	-33.1947	kJ/mol	# Calculated enthalpy of reaction	UO2ClOH:2H2O
-#	Enthalpy of formation:	-2010.4 kJ/mol
-        -analytic -9.1834e+001 -1.2041e-002 4.9131e+003 3.2835e+001 8.3462e+001
-#       -Range:  0-200
-
-UO2F2
-       UO2F2  =  + 1.0000 UO2++ + 2.0000 F-
-        log_k           -7.2302
-	-delta_H	-36.1952	kJ/mol	# Calculated enthalpy of reaction	UO2F2
-#	Enthalpy of formation:	-1653.5 kJ/mol
-        -analytic -2.0303e+002 -7.1028e-002 5.9356e+003 7.9627e+001 9.2679e+001
-#       -Range:  0-300
-
-UO2F2:3H2O
-       UO2F2:3H2O  =  + 1.0000 UO2++ + 2.0000 F- + 3.0000 H2O
-        log_k           -7.3692
-	-delta_H	-12.8202	kJ/mol	# Calculated enthalpy of reaction	UO2F2:3H2O
-#	Enthalpy of formation:	-2534.39 kJ/mol
-        -analytic -1.0286e+002 -2.1223e-002 3.4855e+003 3.6420e+001 5.9224e+001
-#       -Range:  0-200
-
-UO2FOH
-       UO2FOH +1.0000 H+  =  + 1.0000 F- + 1.0000 H2O + 1.0000 UO2++
-        log_k           -1.8426
-	-delta_H	-41.7099	kJ/mol	# Calculated enthalpy of reaction	UO2FOH
-#	Enthalpy of formation:	-1598.48 kJ/mol
-        -analytic -4.9229e+001 -1.1984e-002 3.2086e+003 1.6244e+001 5.4503e+001
-#       -Range:  0-200
-
-UO2FOH:2H2O
-       UO2FOH:2H2O +1.0000 H+  =  + 1.0000 F- + 1.0000 UO2++ + 3.0000 H2O
-        log_k           -2.6606
-	-delta_H	-21.8536	kJ/mol	# Calculated enthalpy of reaction	UO2FOH:2H2O
-#	Enthalpy of formation:	-2190.01 kJ/mol
-        -analytic -1.0011e+002 -1.2203e-002 4.5446e+003 3.4690e+001 7.7208e+001
-#       -Range:  0-200
-
-UO2FOH:H2O
-       UO2FOH:H2O +1.0000 H+  =  + 1.0000 F- + 1.0000 UO2++ + 2.0000 H2O
-        log_k           -2.2838
-	-delta_H	-31.5243	kJ/mol	# Calculated enthalpy of reaction	UO2FOH:H2O
-#	Enthalpy of formation:	-1894.5 kJ/mol
-        -analytic -7.4628e+001 -1.2086e-002 3.8625e+003 2.5456e+001 6.5615e+001
-#       -Range:  0-200
-
-UO2HPO4
-       UO2HPO4  =  + 1.0000 HPO4-- + 1.0000 UO2++
-        log_k           -12.6782
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	UO2HPO4
-#	Enthalpy of formation:	0 kcal/mol
-
-UO2HPO4:4H2O
-       UO2HPO4:4H2O  =  + 1.0000 HPO4-- + 1.0000 UO2++ + 4.0000 H2O
-        log_k           -13.0231
-	-delta_H	15.5327	kJ/mol	# Calculated enthalpy of reaction	UO2HPO4:4H2O
-#	Enthalpy of formation:	-3469.97 kJ/mol
-        -analytic -1.1784e+002 -1.9418e-002 2.7547e+003 4.0963e+001 4.6818e+001
-#       -Range:  0-200
-
-UO2SO3
-       UO2SO3  =  + 1.0000 SO3-- + 1.0000 UO2++
-        log_k           -15.9812
-	-delta_H	6.4504	kJ/mol	# Calculated enthalpy of reaction	UO2SO3
-#	Enthalpy of formation:	-1661 kJ/mol
-        -analytic 2.5751e+001 -1.3871e-002 -3.0305e+003 -1.1090e+001 -5.1470e+001
-#       -Range:  0-200
-
-UO2SO4
-       UO2SO4  =  + 1.0000 SO4-- + 1.0000 UO2++
-        log_k           1.9681
-	-delta_H	-83.4616	kJ/mol	# Calculated enthalpy of reaction	UO2SO4
-#	Enthalpy of formation:	-1845.14 kJ/mol
-        -analytic -1.5677e+002 -6.5310e-002 6.7411e+003 6.2867e+001 1.0523e+002
-#       -Range:  0-300
-
-UO2SO4:2.5H2O
-       UO2SO4:2.5H2O  =  + 1.0000 SO4-- + 1.0000 UO2++ + 2.5000 H2O
-        log_k           -1.4912
-	-delta_H	-36.1984	kJ/mol	# Calculated enthalpy of reaction	UO2SO4:2.5H2O
-#	Enthalpy of formation:	-2607 kJ/mol
-        -analytic -4.8908e+001 -1.3445e-002 2.8658e+003 1.6894e+001 4.8683e+001
-#       -Range:  0-200
-
-UO2SO4:3.5H2O
-       UO2SO4:3.5H2O  =  + 1.0000 SO4-- + 1.0000 UO2++ + 3.5000 H2O
-        log_k           -1.4805
-	-delta_H	-27.4367	kJ/mol	# Calculated enthalpy of reaction	UO2SO4:3.5H2O
-#	Enthalpy of formation:	-2901.6 kJ/mol
-        -analytic -7.4180e+001 -1.3565e-002 3.5963e+003 2.6136e+001 6.1096e+001
-#       -Range:  0-200
-
-UO2SO4:3H2O
-       UO2SO4:3H2O  =  + 1.0000 SO4-- + 1.0000 UO2++ + 3.0000 H2O
-        log_k           -1.4028
-	-delta_H	-34.6176	kJ/mol	# Calculated enthalpy of reaction	UO2SO4:3H2O
-#	Enthalpy of formation:	-2751.5 kJ/mol
-        -analytic -5.0134e+001 -1.0321e-002 3.0505e+003 1.6799e+001 5.1818e+001
-#       -Range:  0-200
-
-UO2SO4:H2O
-       UO2SO4:H2O  =  + 1.0000 H2O + 1.0000 SO4-- + 1.0000 UO2++
-        log_k           -6.0233
-	-delta_H	-39.1783	kJ/mol	# Calculated enthalpy of reaction	UO2SO4:H2O
-#	Enthalpy of formation:	-519.9 kcal/mol
-        -analytic -1.8879e+002 -6.9827e-002 5.5636e+003 7.4717e+001 8.6870e+001
-#       -Range:  0-300
-
-UO3(alpha)
-       UO3 +2.0000 H+  =  + 1.0000 H2O + 1.0000 UO2++
-        log_k           8.6391
-	-delta_H	-87.3383	kJ/mol	# Calculated enthalpy of reaction	UO3(alpha)
-#	Enthalpy of formation:	-1217.5 kJ/mol
-        -analytic -1.4099e+001 -1.9063e-003 4.7742e+003 2.9478e+000 7.4501e+001
-#       -Range:  0-300
-
-UO3(beta)
-       UO3 +2.0000 H+  =  + 1.0000 H2O + 1.0000 UO2++
-        log_k           8.3095
-	-delta_H	-84.5383	kJ/mol	# Calculated enthalpy of reaction	UO3(beta)
-#	Enthalpy of formation:	-1220.3 kJ/mol
-        -analytic -1.2298e+001 -1.7800e-003 4.5621e+003 2.3593e+000 7.1191e+001
-#       -Range:  0-300
-
-UO3(gamma)
-       UO3 +2.0000 H+  =  + 1.0000 H2O + 1.0000 UO2++
-        log_k           7.7073
-	-delta_H	-81.0383	kJ/mol	# Calculated enthalpy of reaction	UO3(gamma)
-#	Enthalpy of formation:	-1223.8 kJ/mol
-        -analytic -1.1573e+001 -2.3560e-003 4.3124e+003 2.2305e+000 6.7294e+001
-#       -Range:  0-300
-
-UO3:.9H2O(alpha)
-       UO3:.9H2O +2.0000 H+  =  + 1.0000 UO2++ + 1.9000 H2O
-        log_k           5.0167
-	-delta_H	-55.7928	kJ/mol	# Calculated enthalpy of reaction	UO3:.9H2O(alpha)
-#	Enthalpy of formation:	-1506.3 kJ/mol
-        -analytic -6.9286e+001 -3.0624e-003 5.5984e+003 2.2809e+001 9.5092e+001
-#       -Range:  0-200
-
-UO3:2H2O
-       UO3:2H2O +2.0000 H+  =  + 1.0000 UO2++ + 3.0000 H2O
-        log_k           4.8333
-	-delta_H	-50.415	kJ/mol	# Calculated enthalpy of reaction	UO3:2H2O
-#	Enthalpy of formation:	-1826.1 kJ/mol
-        -analytic -5.9530e+001 -9.8107e-003 4.4975e+003 2.1098e+001 7.0196e+001
-#       -Range:  0-300
-
-UOBr2
-       UOBr2 +2.0000 H+  =  + 1.0000 H2O + 1.0000 U++++ + 2.0000 Br-
-        log_k           7.9722
-	-delta_H	-146.445	kJ/mol	# Calculated enthalpy of reaction	UOBr2
-#	Enthalpy of formation:	-973.6 kJ/mol
-        -analytic -2.0747e+002 -7.0500e-002 1.1746e+004 7.9629e+001 1.8334e+002
-#       -Range:  0-300
-
-UOBr3
-       UOBr3 +1.0000 H2O  =  + 1.0000 UO2+ + 2.0000 H+ + 3.0000 Br-
-        log_k           23.5651
-	-delta_H	-149.799	kJ/mol	# Calculated enthalpy of reaction	UOBr3
-#	Enthalpy of formation:	-954 kJ/mol
-        -analytic -2.0001e+002 -8.4632e-002 1.1381e+004 8.5102e+001 1.7765e+002
-#       -Range:  0-300
-
-UOCl
-       UOCl +2.0000 H+  =  + 1.0000 Cl- + 1.0000 H2O + 1.0000 U+++
-        log_k           10.3872
-	-delta_H	-108.118	kJ/mol	# Calculated enthalpy of reaction	UOCl
-#	Enthalpy of formation:	-833.9 kJ/mol
-        -analytic -1.1989e+002 -4.0791e-002 8.0834e+003 4.6600e+001 1.2617e+002
-#       -Range:  0-300
-
-UOCl2
-       UOCl2 +2.0000 H+  =  + 1.0000 H2O + 1.0000 U++++ + 2.0000 Cl-
-        log_k           5.4559
-	-delta_H	-141.898	kJ/mol	# Calculated enthalpy of reaction	UOCl2
-#	Enthalpy of formation:	-1069.3 kJ/mol
-        -analytic -2.2096e+002 -7.3329e-002 1.1858e+004 8.4250e+001 1.8509e+002
-#       -Range:  0-300
-
-UOCl3
-       UOCl3 +1.0000 H2O  =  + 1.0000 UO2+ + 2.0000 H+ + 3.0000 Cl-
-        log_k           12.6370
-	-delta_H	-100.528	kJ/mol	# Calculated enthalpy of reaction	UOCl3
-#	Enthalpy of formation:	-1140 kJ/mol
-        -analytic -2.1934e+002 -8.8639e-002 9.3198e+003 9.1775e+001 1.4549e+002
-#       -Range:  0-300
-
-UOF2
-       UOF2 +2.0000 H+  =  + 1.0000 H2O + 1.0000 U++++ + 2.0000 F-
-        log_k           -18.1473
-	-delta_H	-43.1335	kJ/mol	# Calculated enthalpy of reaction	UOF2
-#	Enthalpy of formation:	-1504.6 kJ/mol
-        -analytic -6.9471e+001 -2.6188e-002 2.5576e+003 2.0428e+001 4.3454e+001
-#       -Range:  0-200
-
-UOF2:H2O
-       UOF2:H2O +2.0000 H+  =  + 1.0000 U++++ + 2.0000 F- + 2.0000 H2O
-        log_k           -18.7019
-	-delta_H	-31.5719	kJ/mol	# Calculated enthalpy of reaction	UOF2:H2O
-#	Enthalpy of formation:	-1802 kJ/mol
-        -analytic -9.5010e+001 -2.6355e-002 3.1474e+003 2.9746e+001 5.3480e+001
-#       -Range:  0-200
-
-UOF4
-       UOF4 +1.0000 H2O  =  + 1.0000 UO2++ + 2.0000 H+ + 4.0000 F-
-        log_k           4.5737
-	-delta_H	-149.952	kJ/mol	# Calculated enthalpy of reaction	UOF4
-#	Enthalpy of formation:	-1924.6 kJ/mol
-        -analytic -5.9731e+000 -3.8581e-002 4.6903e+003 2.5464e+000 7.9649e+001
-#       -Range:  0-200
-
-UOFOH
-       UOFOH +3.0000 H+  =  + 1.0000 F- + 1.0000 U++++ + 2.0000 H2O
-        log_k           -8.9274
-	-delta_H	-71.5243	kJ/mol	# Calculated enthalpy of reaction	UOFOH
-#	Enthalpy of formation:	-1426.7 kJ/mol
-        -analytic -9.2412e+001 -1.7293e-002 5.8150e+003 2.7940e+001 9.8779e+001
-#       -Range:  0-200
-
-UOFOH:.5H2O
-       UOFOH:.5H2O +1.0000 H+ +0.5000 O2  =  + 1.0000 F- + 1.0000 UO2++ + 1.5000 H2O
-        log_k           24.5669
-	-delta_H	-200.938	kJ/mol	# Calculated enthalpy of reaction	UOFOH:.5H2O
-#	Enthalpy of formation:	-1576.1 kJ/mol
-        -analytic -1.1024e+001 -7.7180e-003 1.0019e+004 1.7305e+000 1.7014e+002
-#       -Range:  0-200
-
-UP
-       UP +2.0000 O2 +1.0000 H+  =  + 1.0000 HPO4-- + 1.0000 U+++
-        log_k           233.4928
-	-delta_H	-1487.11	kJ/mol	# Calculated enthalpy of reaction	UP
-#	Enthalpy of formation:	-269.8 kJ/mol
-        -analytic -2.1649e+002 -9.0873e-002 8.3804e+004 8.1649e+001 -5.4044e+005
-#       -Range:  0-300
-
-UP2
-       UP2 +3.2500 O2 +1.5000 H2O  =  + 1.0000 H+ + 1.0000 U+++ + 2.0000 HPO4--
-        log_k           360.5796
-	-delta_H	-2301.07	kJ/mol	# Calculated enthalpy of reaction	UP2
-#	Enthalpy of formation:	-304 kJ/mol
-        -analytic -2.4721e+002 -1.5005e-001 1.2243e+005 9.9521e+001 -3.9706e+005
-#       -Range:  0-300
-
-UP2O7
-       UP2O7 +1.0000 H2O  =  + 1.0000 U++++ + 2.0000 HPO4--
-        log_k           -32.9922
-	-delta_H	-37.5256	kJ/mol	# Calculated enthalpy of reaction	UP2O7
-#	Enthalpy of formation:	-2852 kJ/mol
-        -analytic -3.5910e+002 -1.3819e-001 7.6509e+003 1.3804e+002 1.1949e+002
-#       -Range:  0-300
-
-UP2O7:20H2O
-       UP2O7:20H2O  =  + 1.0000 U++++ + 2.0000 HPO4-- + 19.0000 H2O
-        log_k           -28.6300
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	UP2O7:20H2O
-#	Enthalpy of formation:	0 kcal/mol
-
-UPO5
-       UPO5 +1.0000 H2O  =  + 1.0000 H+ + 1.0000 HPO4-- + 1.0000 UO2+
-        log_k           -19.5754
-	-delta_H	32.6294	kJ/mol	# Calculated enthalpy of reaction	UPO5
-#	Enthalpy of formation:	-2064 kJ/mol
-        -analytic -1.5316e+002 -6.0911e-002 7.3255e+002 6.0317e+001 1.1476e+001
-#       -Range:  0-300
-
-US
-       US +2.0000 H+ +0.2500 O2  =  + 0.5000 H2O + 1.0000 HS- + 1.0000 U+++
-        log_k           46.6547
-	-delta_H	-322.894	kJ/mol	# Calculated enthalpy of reaction	US
-#	Enthalpy of formation:	-322.2 kJ/mol
-        -analytic -1.0845e+002 -4.0538e-002 1.8749e+004 4.2147e+001 2.9259e+002
-#       -Range:  0-300
-
-US1.9
-       US1.9 +1.9000 H+  =  + 0.2000 U+++ + 0.8000 U++++ + 1.9000 HS-
-        log_k           -2.2816
-	-delta_H	-91.486	kJ/mol	# Calculated enthalpy of reaction	US1.9
-#	Enthalpy of formation:	-509.9 kJ/mol
-        -analytic -2.0534e+002 -6.8390e-002 8.8888e+003 7.8243e+001 1.3876e+002
-#       -Range:  0-300
-
-US2
-       US2 +2.0000 H+  =  + 1.0000 U++++ + 2.0000 HS-
-        log_k           -2.3324
-	-delta_H	-103.017	kJ/mol	# Calculated enthalpy of reaction	US2
-#	Enthalpy of formation:	-520.4 kJ/mol
-        -analytic -2.1819e+002 -7.1522e-002 9.7782e+003 8.2586e+001 1.5264e+002
-#       -Range:  0-300
-
-US3
-       US3 +2.0000 H2O  =  + 1.0000 H+ + 1.0000 UO2++ + 3.0000 HS-
-        log_k           -16.6370
-	-delta_H	43.9515	kJ/mol	# Calculated enthalpy of reaction	US3
-#	Enthalpy of formation:	-539.6 kJ/mol
-        -analytic -2.3635e+002 -9.5877e-002 1.9170e+003 9.7726e+001 2.9982e+001
-#       -Range:  0-300
-
-USb
-       USb +3.0000 H+ +1.5000 O2  =  + 1.0000 Sb(OH)3 + 1.0000 U+++
-        log_k           176.0723
-	-delta_H	-1106.19	kJ/mol	# Calculated enthalpy of reaction	USb
-#	Enthalpy of formation:	-138.5 kJ/mol
-
-USb2
-       USb2 +3.0000 H+ +2.2500 O2 +1.5000 H2O  =  + 1.0000 U+++ + 2.0000 Sb(OH)3
-        log_k           223.1358
-	-delta_H	-1407.02	kJ/mol	# Calculated enthalpy of reaction	USb2
-#	Enthalpy of formation:	-173.6 kJ/mol
-
-Uranium-selenide
-       1.0USe +1.7500 O2 +1.0000 H+  =  + 0.5000 H2O + 1.0000 SeO3-- + 1.0000 U+++
-        log_k           125.6086
-	-delta_H	-844.278	kJ/mol	# Calculated enthalpy of reaction	Uranium-selenide
-#	Enthalpy of formation:	-275.7 kJ/mol
-        -analytic -1.0853e+002 -7.6251e-002 4.3230e+004 4.5189e+001 6.7460e+002
-#       -Range:  0-300
-
-USe2(alpha)
-       USe2 +2.7500 O2 +0.5000 H2O  =  + 1.0000 H+ + 1.0000 U+++ + 2.0000 SeO3--
-        log_k           125.4445
-	-delta_H	-904.199	kJ/mol	# Calculated enthalpy of reaction	USe2(alpha)
-#	Enthalpy of formation:	-427 kJ/mol
-        -analytic -2.0454e+002 -1.4191e-001 4.6114e+004 8.7906e+001 7.1963e+002
-#       -Range:  0-300
-
-USe2(beta)
-       USe2 +2.7500 O2 +0.5000 H2O  =  + 1.0000 H+ + 1.0000 U+++ + 2.0000 SeO3--
-        log_k           125.2868
-	-delta_H	-904.199	kJ/mol	# Calculated enthalpy of reaction	USe2(beta)
-#	Enthalpy of formation:	-427 kJ/mol
-        -analytic -2.0334e+002 -1.4147e-001 4.6082e+004 8.7349e+001 7.1913e+002
-#       -Range:  0-300
-
-USe3
-       USe3 +3.7500 O2 +1.5000 H2O  =  + 1.0000 U+++ + 3.0000 H+ + 3.0000 SeO3--
-        log_k           147.2214
-	-delta_H	-1090.42	kJ/mol	# Calculated enthalpy of reaction	USe3
-#	Enthalpy of formation:	-452 kJ/mol
-        -analytic 4.9201e+002 -1.3720e-002 3.2168e+004 -1.8131e+002 5.4609e+002
-#       -Range:  0-200
-
-Umangite
-        Cu3Se2  =  + 1.0000 Cu++ + 2.0000 Cu+ + 2.0000 Se--
-        log_k           -93.8412
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Umangite
-#	Enthalpy of formation:	-25 kcal/mol
-        -analytic -7.2308e+001 -2.2566e-003 -2.0738e+004 1.9677e+001 -3.5214e+002
-#       -Range:  0-200
-
-Uraninite
-        UO2 +4.0000 H+  =  + 1.0000 U++++ + 2.0000 H2O
-        log_k           -4.8372
-	-delta_H	-77.8767	kJ/mol	# Calculated enthalpy of reaction	Uraninite
-#	Enthalpy of formation:	-1085 kJ/mol
-        -analytic -7.5776e+001 -1.0558e-002 5.9677e+003 2.1853e+001 9.3142e+001
-#       -Range:  0-300
-
-Uranocircite
-        Ba(UO2)2(PO4)2 +2.0000 H+  =  + 1.0000 Ba++ + 2.0000 HPO4-- + 2.0000 UO2++
-        log_k           -19.8057
-	-delta_H	-72.3317	kJ/mol	# Calculated enthalpy of reaction	Uranocircite
-#	Enthalpy of formation:	-1215.94 kcal/mol
-        -analytic -3.6843e+001 -4.3076e-002 1.2427e+003 1.0384e+001 2.1115e+001
-#       -Range:  0-200
-
-Uranophane
-        Ca(UO2)2(SiO3)2(OH)2 +6.0000 H+  =  + 1.0000 Ca++ + 2.0000 SiO2 + 2.0000 UO2++ + 4.0000 H2O
-        log_k           17.2850
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Uranophane
-#	Enthalpy of formation:	0 kcal/mol
-
-V
-       V +3.0000 H+ +0.7500 O2  =  + 1.0000 V+++ + 1.5000 H2O
-        log_k           106.9435
-	-delta_H	-680.697	kJ/mol	# Calculated enthalpy of reaction	V
-#	Enthalpy of formation:	0 kJ/mol
-        -analytic -1.0508e+002 -2.1334e-002 4.0364e+004 3.5012e+001 -3.2290e+005
-#       -Range:  0-300
-
-V2O4
-       V2O4 +4.0000 H+  =  + 2.0000 H2O + 2.0000 VO++
-        log_k           8.5719
-	-delta_H	-117.564	kJ/mol	# Calculated enthalpy of reaction	V2O4
-#	Enthalpy of formation:	-1427.31 kJ/mol
-        -analytic -1.4429e+002 -3.7423e-002 9.7046e+003 5.3125e+001 1.5147e+002
-#       -Range:  0-300
-
-V3O5
-       V3O5 +8.0000 H+  =  + 1.0000 VO++ + 2.0000 V+++ + 4.0000 H2O
-        log_k           13.4312
-	-delta_H	-218.857	kJ/mol	# Calculated enthalpy of reaction	V3O5
-#	Enthalpy of formation:	-1933.17 kJ/mol
-        -analytic -1.7652e+002 -2.1959e-002 1.6814e+004 5.6618e+001 2.8559e+002
-#       -Range:  0-200
-
-V4O7
-       V4O7 +10.0000 H+  =  + 2.0000 V+++ + 2.0000 VO++ + 5.0000 H2O
-        log_k           18.7946
-	-delta_H	-284.907	kJ/mol	# Calculated enthalpy of reaction	V4O7
-#	Enthalpy of formation:	-2639.56 kJ/mol
-        -analytic -2.2602e+002 -3.0261e-002 2.1667e+004 7.3214e+001 3.6800e+002
-#       -Range:  0-200
-
-Vaesite
-        NiS2 +1.0000 H2O  =  + 0.2500 H+ + 0.2500 SO4-- + 1.0000 Ni++ + 1.7500 HS-
-        log_k           -26.7622
-	-delta_H	110.443	kJ/mol	# Calculated enthalpy of reaction	Vaesite
-#	Enthalpy of formation:	-32.067 kcal/mol
-        -analytic 1.6172e+001 -2.2673e-002 -8.2514e+003 -3.4392e+000 -1.4013e+002
-#       -Range:  0-200
-
-Vivianite
-        Fe3(PO4)2:8H2O +2.0000 H+  =  + 2.0000 HPO4-- + 3.0000 Fe++ + 8.0000 H2O
-        log_k           -4.7237
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Vivianite
-#	Enthalpy of formation:	0 kcal/mol
-
-W
-       W +1.5000 O2 +1.0000 H2O  =  + 1.0000 WO4-- + 2.0000 H+
-        log_k           123.4334
-	-delta_H	-771.668	kJ/mol	# Calculated enthalpy of reaction	W
-#	Enthalpy of formation:	0 kJ/mol
-        -analytic -1.0433e+002 -6.9470e-002 4.0134e+004 4.5993e+001 6.2629e+002
-#       -Range:  0-300
-
-Wairakite
-        CaAl2Si4O10(OH)4 +8.0000 H+  =  + 1.0000 Ca++ + 2.0000 Al+++ + 4.0000 SiO2 + 6.0000 H2O
-        log_k           18.0762
-	-delta_H	-237.781	kJ/mol	# Calculated enthalpy of reaction	Wairakite
-#	Enthalpy of formation:	-1579.33 kcal/mol
-        -analytic -1.7914e+001 3.2944e-003 2.2782e+004 -9.0981e+000 -1.6934e+006
-#       -Range:  0-300
-
-Weeksite
-        K2(UO2)2(Si2O5)3:4H2O +6.0000 H+  =  + 2.0000 K+ + 2.0000 UO2++ + 6.0000 SiO2 + 7.0000 H2O
-        log_k           15.3750
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Weeksite
-#	Enthalpy of formation:	0 kcal/mol
-
-Whitlockite
-        Ca3(PO4)2 +2.0000 H+  =  + 2.0000 HPO4-- + 3.0000 Ca++
-        log_k           -4.2249
-	-delta_H	-116.645	kJ/mol	# Calculated enthalpy of reaction	Whitlockite
-#	Enthalpy of formation:	-4096.77 kJ/mol
-        -analytic -5.3543e+002 -1.8842e-001 1.7176e+004 2.1406e+002 2.6817e+002
-#       -Range:  0-300
-
-Wilkmanite
-        Ni3Se4 +1.0000 H2O  =  + 0.5000 O2 + 2.0000 H+ + 3.0000 Ni++ + 4.0000 Se--
-        log_k           -152.8793
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Wilkmanite
-#	Enthalpy of formation:	-60.285 kcal/mol
-        -analytic -1.9769e+002 -4.9968e-002 -2.8208e+004 6.2863e+001 -1.1322e+005
-#       -Range:  0-300
-
-Witherite
-        BaCO3 +1.0000 H+  =  + 1.0000 Ba++ + 1.0000 HCO3-
-        log_k           -2.9965
-	-delta_H	17.1628	kJ/mol	# Calculated enthalpy of reaction	Witherite
-#	Enthalpy of formation:	-297.5 kcal/mol
-        -analytic -1.2585e+002 -4.4315e-002 2.0227e+003 5.2239e+001 3.1600e+001
-#       -Range:  0-300
-
-Wollastonite
-        CaSiO3 +2.0000 H+  =  + 1.0000 Ca++ + 1.0000 H2O + 1.0000 SiO2
-        log_k           13.7605
-	-delta_H	-76.5756	kJ/mol	# Calculated enthalpy of reaction	Wollastonite
-#	Enthalpy of formation:	-389.59 kcal/mol
-        -analytic 3.0931e+001 6.7466e-003 5.1749e+003 -1.3209e+001 -3.4579e+005
-#       -Range:  0-300
-
-Wurtzite
-        ZnS +1.0000 H+  =  + 1.0000 HS- + 1.0000 Zn++
-        log_k           -9.1406
-	-delta_H	22.3426	kJ/mol	# Calculated enthalpy of reaction	Wurtzite
-#	Enthalpy of formation:	-45.85 kcal/mol
-        -analytic -1.5446e+002 -4.8874e-002 2.4551e+003 6.1278e+001 3.8355e+001
-#       -Range:  0-300
-
-Wustite
-        Fe.947O +2.0000 H+  =  + 0.1060 Fe+++ + 0.8410 Fe++ + 1.0000 H2O
-        log_k           12.4113
-	-delta_H	-102.417	kJ/mol	# Calculated enthalpy of reaction	Wustite
-#	Enthalpy of formation:	-266.265 kJ/mol
-        -analytic -7.6919e+001 -1.8433e-002 7.3823e+003 2.8312e+001 1.1522e+002
-#       -Range:  0-300
-
-Xonotlite
-        Ca6Si6O17(OH)2 +12.0000 H+  =  + 6.0000 Ca++ + 6.0000 SiO2 + 7.0000 H2O
-        log_k           91.8267
-	-delta_H	-495.457	kJ/mol	# Calculated enthalpy of reaction	Xonotlite
-#	Enthalpy of formation:	-2397.25 kcal/mol
-        -analytic 1.6080e+003 3.7309e-001 -2.2548e+004 -6.2716e+002 -3.8346e+002
-#       -Range:  0-200
-
-Y
-       Y +3.0000 H+ +0.7500 O2  =  + 1.0000 Y+++ + 1.5000 H2O
-        log_k           184.5689
-	-delta_H	-1134.7	kJ/mol	# Calculated enthalpy of reaction	Y
-#	Enthalpy of formation:	0 kJ/mol
-        -analytic -6.2641e+001 -2.8062e-002 5.9667e+004 2.2394e+001 9.3107e+002
-#       -Range:  0-300
-
-Yb
-       Yb +2.0000 H+ +0.5000 O2  =  + 1.0000 H2O + 1.0000 Yb++
-        log_k           137.1930
-	-delta_H	-810.303	kJ/mol	# Calculated enthalpy of reaction	Yb
-#	Enthalpy of formation:	0 kJ/mol
-        -analytic -7.4712e+001 -2.0993e-002 4.4129e+004 2.8341e+001 6.8862e+002
-#       -Range:  0-300
-
-Yb(OH)3
-       Yb(OH)3 +3.0000 H+  =  + 1.0000 Yb+++ + 3.0000 H2O
-        log_k           14.6852
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Yb(OH)3
-#	Enthalpy of formation:	0 kcal/mol
-
-Yb(OH)3(am)
-       Yb(OH)3 +3.0000 H+  =  + 1.0000 Yb+++ + 3.0000 H2O
-        log_k           18.9852
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Yb(OH)3(am)
-#	Enthalpy of formation:	0 kcal/mol
-
-Yb2(CO3)3
-       Yb2(CO3)3 +3.0000 H+  =  + 2.0000 Yb+++ + 3.0000 HCO3-
-        log_k           -2.3136
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Yb2(CO3)3
-#	Enthalpy of formation:	0 kcal/mol
-
-Yb2O3
-       Yb2O3 +6.0000 H+  =  + 2.0000 Yb+++ + 3.0000 H2O
-        log_k           47.8000
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Yb2O3
-#	Enthalpy of formation:	0 kcal/mol
-
-YbF3:.5H2O
-       YbF3:.5H2O  =  + 0.5000 H2O + 1.0000 Yb+++ + 3.0000 F-
-        log_k           -16.0000
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	YbF3:.5H2O
-#	Enthalpy of formation:	0 kcal/mol
-
-YbPO4:10H2O
-       YbPO4:10H2O +1.0000 H+  =  + 1.0000 HPO4-- + 1.0000 Yb+++ + 10.0000 H2O
-        log_k           -11.7782
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	YbPO4:10H2O
-#	Enthalpy of formation:	0 kcal/mol
-
-Zincite
-        ZnO +2.0000 H+  =  + 1.0000 H2O + 1.0000 Zn++
-        log_k           11.2087
-	-delta_H	-88.7638	kJ/mol	# Calculated enthalpy of reaction	Zincite
-#	Enthalpy of formation:	-350.46 kJ/mol
-        -analytic -8.6681e+001 -1.9324e-002 7.1034e+003 3.2256e+001 1.1087e+002
-#       -Range:  0-300
-
-Zircon
-        ZrSiO4 +2.0000 H+  =  + 1.0000 SiO2 + 1.0000 Zr(OH)2++
-        log_k           -15.4193
-	-delta_H	64.8635	kJ/mol	# Calculated enthalpy of reaction	Zircon
-#	Enthalpy of formation:	-2033.4 kJ/mol
-        -analytic 9.2639e+000 6.5416e-003 5.0759e+002 -8.4547e+000 -6.6155e+005
-#       -Range:  0-300
-
-Zn
-       Zn +2.0000 H+ +0.5000 O2  =  + 1.0000 H2O + 1.0000 Zn++
-        log_k           68.8035
-	-delta_H	-433.157	kJ/mol	# Calculated enthalpy of reaction	Zn
-#	Enthalpy of formation:	0 kJ/mol
-        -analytic -6.4131e+001 -2.0009e-002 2.3921e+004 2.3702e+001 3.7329e+002
-#       -Range:  0-300
-
-Zn(BO2)2
-       Zn(BO2)2 +2.0000 H+ +2.0000 H2O  =  + 1.0000 Zn++ + 2.0000 B(OH)3
-        log_k           8.3130
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Zn(BO2)2
-#	Enthalpy of formation:	0 kcal/mol
-
-Zn(ClO4)2:6H2O
-       Zn(ClO4)2:6H2O  =  + 1.0000 Zn++ + 2.0000 ClO4- + 6.0000 H2O
-        log_k           5.6474
-	-delta_H	6.31871	kJ/mol	# Calculated enthalpy of reaction	Zn(ClO4)2:6H2O
-#	Enthalpy of formation:	-2133.39 kJ/mol
-        -analytic -1.8191e+002 -9.1383e-003 7.4822e+003 6.6751e+001 1.2712e+002
-#       -Range:  0-200
-
-Zn(IO3)2
-       Zn(IO3)2  =  + 1.0000 Zn++ + 2.0000 IO3-
-        log_k           -5.3193
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Zn(IO3)2
-#	Enthalpy of formation:	0 kcal/mol
-
-Zn(NO3)2:6H2O
-       Zn(NO3)2:6H2O  =  + 1.0000 Zn++ + 2.0000 NO3- + 6.0000 H2O
-        log_k           3.4102
-	-delta_H	24.7577	kJ/mol	# Calculated enthalpy of reaction	Zn(NO3)2:6H2O
-#	Enthalpy of formation:	-2306.8 kJ/mol
-        -analytic -1.7152e+002 -1.6875e-002 5.6291e+003 6.5094e+001 9.5649e+001
-#       -Range:  0-200
-
-Zn(OH)2(beta)
-       Zn(OH)2 +2.0000 H+  =  + 1.0000 Zn++ + 2.0000 H2O
-        log_k           11.9341
-	-delta_H	-83.2111	kJ/mol	# Calculated enthalpy of reaction	Zn(OH)2(beta)
-#	Enthalpy of formation:	-641.851 kJ/mol
-        -analytic -7.7810e+001 -7.8548e-003 7.1994e+003 2.7455e+001 1.2228e+002
-#       -Range:  0-200
-
-Zn(OH)2(epsilon)
-       Zn(OH)2 +2.0000 H+  =  + 1.0000 Zn++ + 2.0000 H2O
-        log_k           11.6625
-	-delta_H	-81.7811	kJ/mol	# Calculated enthalpy of reaction	Zn(OH)2(epsilon)
-#	Enthalpy of formation:	-643.281 kJ/mol
-        -analytic -7.7938e+001 -7.8767e-003 7.1282e+003 2.7496e+001 1.2107e+002
-#       -Range:  0-200
-
-Zn(OH)2(gamma)
-       Zn(OH)2 +2.0000 H+  =  + 1.0000 Zn++ + 2.0000 H2O
-        log_k           11.8832
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Zn(OH)2(gamma)
-#	Enthalpy of formation:	0 kcal/mol
-
-Zn2(OH)3Cl
-       Zn2(OH)3Cl +3.0000 H+  =  + 1.0000 Cl- + 2.0000 Zn++ + 3.0000 H2O
-        log_k           15.2921
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Zn2(OH)3Cl
-#	Enthalpy of formation:	0 kcal/mol
-
-Zn2SO4(OH)2
-       Zn2SO4(OH)2 +2.0000 H+  =  + 1.0000 SO4-- + 2.0000 H2O + 2.0000 Zn++
-        log_k           7.5816
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Zn2SO4(OH)2
-#	Enthalpy of formation:	0 kcal/mol
-
-Zn2SiO4
-       Zn2SiO4 +4.0000 H+  =  + 1.0000 SiO2 + 2.0000 H2O + 2.0000 Zn++
-        log_k           13.8695
-	-delta_H	-119.399	kJ/mol	# Calculated enthalpy of reaction	Zn2SiO4
-#	Enthalpy of formation:	-1636.75 kJ/mol
-        -analytic 2.0970e+002 5.3663e-002 -1.2724e+002 -8.5445e+001 -2.2336e+000
-#       -Range:  0-200
-
-Zn2TiO4
-       Zn2TiO4 +4.0000 H+  =  + 1.0000 Ti(OH)4 + 2.0000 Zn++
-        log_k           12.3273
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Zn2TiO4
-#	Enthalpy of formation:	-1647.85 kJ/mol
-
-Zn3(AsO4)2
-       Zn3(AsO4)2 +4.0000 H+  =  + 2.0000 H2AsO4- + 3.0000 Zn++
-        log_k           9.3122
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Zn3(AsO4)2
-#	Enthalpy of formation:	0 kcal/mol
-
-Zn3O(SO4)2
-       Zn3O(SO4)2 +2.0000 H+  =  + 1.0000 H2O + 2.0000 SO4-- + 3.0000 Zn++
-        log_k           19.1188
-	-delta_H	-258.253	kJ/mol	# Calculated enthalpy of reaction	Zn3O(SO4)2
-#	Enthalpy of formation:	-2306.95 kJ/mol
-        -analytic -3.9661e+001 -4.3860e-002 1.1301e+004 1.3709e+001 1.9193e+002
-#       -Range:  0-200
-
-Zn5(NO3)2(OH)8
-       Zn5(NO3)2(OH)8 +8.0000 H+  =  + 2.0000 NO3- + 5.0000 Zn++ + 8.0000 H2O
-        log_k           42.6674
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Zn5(NO3)2(OH)8
-#	Enthalpy of formation:	0 kcal/mol
-
-ZnBr2
-       ZnBr2  =  + 1.0000 Zn++ + 2.0000 Br-
-        log_k           7.5787
-	-delta_H	-67.7622	kJ/mol	# Calculated enthalpy of reaction	ZnBr2
-#	Enthalpy of formation:	-328.63 kJ/mol
-        -analytic 6.5789e-002 -2.1477e-002 1.9840e+003 2.9302e+000 3.3691e+001
-#       -Range:  0-200
-
-ZnBr2:2H2O
-       ZnBr2:2H2O  =  + 1.0000 Zn++ + 2.0000 Br- + 2.0000 H2O
-        log_k           5.2999
-	-delta_H	-30.9268	kJ/mol	# Calculated enthalpy of reaction	ZnBr2:2H2O
-#	Enthalpy of formation:	-937.142 kJ/mol
-        -analytic -4.9260e+001 -2.1682e-002 2.4325e+003 2.1360e+001 4.1324e+001
-#       -Range:  0-200
-
-ZnCO3:H2O
-       ZnCO3:H2O +1.0000 H+  =  + 1.0000 H2O + 1.0000 HCO3- + 1.0000 Zn++
-        log_k           0.1398
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	ZnCO3:H2O
-#	Enthalpy of formation:	0 kcal/mol
-
-ZnCl2
-       ZnCl2  =  + 1.0000 Zn++ + 2.0000 Cl-
-        log_k           7.0880
-	-delta_H	-72.4548	kJ/mol	# Calculated enthalpy of reaction	ZnCl2
-#	Enthalpy of formation:	-415.09 kJ/mol
-        -analytic -1.6157e+001 -2.5405e-002 2.6505e+003 8.8584e+000 4.5015e+001
-#       -Range:  0-200
-
-ZnCl2(NH3)2
-       ZnCl2(NH3)2  =  + 1.0000 Zn++ + 2.0000 Cl- + 2.0000 NH3
-        log_k           -6.9956
-	-delta_H	27.2083	kJ/mol	# Calculated enthalpy of reaction	ZnCl2(NH3)2
-#	Enthalpy of formation:	-677.427 kJ/mol
-        -analytic -5.9409e+001 -2.2698e-002 -2.9178e+002 2.4308e+001 -4.9341e+000
-#       -Range:  0-200
-
-ZnCl2(NH3)4
-       ZnCl2(NH3)4  =  + 1.0000 Zn++ + 2.0000 Cl- + 4.0000 NH3
-        log_k           -6.6955
-	-delta_H	56.2004	kJ/mol	# Calculated enthalpy of reaction	ZnCl2(NH3)4
-#	Enthalpy of formation:	-869.093 kJ/mol
-        -analytic -9.9769e+001 -1.9793e-002 4.2916e+002 3.9412e+001 7.3223e+000
-#       -Range:  0-200
-
-ZnCl2(NH3)6
-       ZnCl2(NH3)6  =  + 1.0000 Zn++ + 2.0000 Cl- + 6.0000 NH3
-        log_k           -4.7311
-	-delta_H	77.4225	kJ/mol	# Calculated enthalpy of reaction	ZnCl2(NH3)6
-#	Enthalpy of formation:	-1052.99 kJ/mol
-        -analytic -1.3984e+002 -1.6896e-002 1.5559e+003 5.4524e+001 2.6470e+001
-#       -Range:  0-200
-
-ZnCr2O4
-       ZnCr2O4 +8.0000 H+  =  + 1.0000 Zn++ + 2.0000 Cr+++ + 4.0000 H2O
-        log_k           7.9161
-	-delta_H	-221.953	kJ/mol	# Calculated enthalpy of reaction	ZnCr2O4
-#	Enthalpy of formation:	-370.88 kcal/mol
-        -analytic -1.7603e+002 -1.0217e-002 1.7414e+004 5.1966e+001 2.9577e+002
-#       -Range:  0-200
-
-ZnF2
-       ZnF2  =  + 1.0000 Zn++ + 2.0000 F-
-        log_k           -0.4418
-	-delta_H	-59.8746	kJ/mol	# Calculated enthalpy of reaction	ZnF2
-#	Enthalpy of formation:	-764.206 kJ/mol
-        -analytic -2.6085e+002 -8.4594e-002 9.0240e+003 1.0318e+002 1.4089e+002
-#       -Range:  0-300
-
-ZnI2
-       ZnI2  =  + 1.0000 Zn++ + 2.0000 I-
-        log_k           7.3885
-	-delta_H	-59.2332	kJ/mol	# Calculated enthalpy of reaction	ZnI2
-#	Enthalpy of formation:	-207.957 kJ/mol
-        -analytic -1.6472e+001 -2.5573e-002 2.0796e+003 9.9013e+000 3.5320e+001
-#       -Range:  0-200
-
-ZnSO4
-       ZnSO4  =  + 1.0000 SO4-- + 1.0000 Zn++
-        log_k           3.5452
-	-delta_H	-80.132	kJ/mol	# Calculated enthalpy of reaction	ZnSO4
-#	Enthalpy of formation:	-982.855 kJ/mol
-        -analytic 6.9905e+000 -1.8046e-002 2.2566e+003 -2.2819e+000 3.8318e+001
-#       -Range:  0-200
-
-ZnSO4:6H2O
-       ZnSO4:6H2O  =  + 1.0000 SO4-- + 1.0000 Zn++ + 6.0000 H2O
-        log_k           -1.6846
-	-delta_H	-0.412008	kJ/mol	# Calculated enthalpy of reaction	ZnSO4:6H2O
-#	Enthalpy of formation:	-2777.61 kJ/mol
-        -analytic -1.4506e+002 -1.8736e-002 5.2179e+003 5.3121e+001 8.8657e+001
-#       -Range:  0-200
-
-ZnSO4:7H2O
-       ZnSO4:7H2O  =  + 1.0000 SO4-- + 1.0000 Zn++ + 7.0000 H2O
-        log_k           -1.8683
-	-delta_H	14.0417	kJ/mol	# Calculated enthalpy of reaction	ZnSO4:7H2O
-#	Enthalpy of formation:	-3077.9 kJ/mol
-        -analytic -1.6943e+002 -1.8833e-002 5.6484e+003 6.2326e+001 9.5975e+001
-#       -Range:  0-200
-
-ZnSO4:H2O
-       ZnSO4:H2O  =  + 1.0000 H2O + 1.0000 SO4-- + 1.0000 Zn++
-        log_k           -0.5383
-	-delta_H	-44.2824	kJ/mol	# Calculated enthalpy of reaction	ZnSO4:H2O
-#	Enthalpy of formation:	-1304.54 kJ/mol
-        -analytic -1.7908e+001 -1.8228e-002 1.5811e+003 7.0677e+000 2.6856e+001
-#       -Range:  0-200
-
-ZnSeO3:H2O
-       ZnSeO3:H2O  =  + 1.0000 H2O + 1.0000 SeO3-- + 1.0000 Zn++
-        log_k           -6.7408
-	-delta_H	-17.9056	kJ/mol	# Calculated enthalpy of reaction	ZnSeO3:H2O
-#	Enthalpy of formation:	-930.511 kJ/mol
-        -analytic -1.8569e+001 -1.9929e-002 6.4377e+001 7.0892e+000 1.0996e+000
-#       -Range:  0-200
-
-Zoisite
-        Ca2Al3(SiO4)3OH +13.0000 H+  =  + 2.0000 Ca++ + 3.0000 Al+++ + 3.0000 SiO2 + 7.0000 H2O
-        log_k           43.3017
-	-delta_H	-458.131	kJ/mol	# Calculated enthalpy of reaction	Zoisite
-#	Enthalpy of formation:	-1643.69 kcal/mol
-        -analytic 2.5321e+000 -3.5886e-002 1.9902e+004 -6.2443e+000 3.1055e+002
-#       -Range:  0-300
-
-Zr
-       Zr +2.0000 H+ +1.0000 O2  =  + 1.0000 Zr(OH)2++
-        log_k           177.6471
-	-delta_H	-1078.71	kJ/mol	# Calculated enthalpy of reaction	Zr
-#	Enthalpy of formation:	0 kJ/mol
-        -analytic -2.8360e+001 -1.5214e-002 5.8045e+004 7.8012e+000 -3.0657e+005
-#       -Range:  0-300
-
-ZrB2
-       ZrB2 +3.0000 H+ +2.0000 H2O +0.5000 O2  =  + 1.0000 B(OH)3 + 1.0000 BH4- + 1.0000 Zr++++
-        log_k           103.4666
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	ZrB2
-#	Enthalpy of formation:	-326.628 kJ/mol
-
-ZrC
-       ZrC +3.0000 H+ +2.0000 O2  =  + 1.0000 H2O + 1.0000 HCO3- + 1.0000 Zr++++
-        log_k           207.0906
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	ZrC
-#	Enthalpy of formation:	-203.008 kJ/mol
-
-ZrCl
-       ZrCl +3.0000 H+ +0.7500 O2  =  + 1.0000 Cl- + 1.0000 Zr++++ + 1.5000 H2O
-        log_k           130.9450
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	ZrCl
-#	Enthalpy of formation:	-303.211 kJ/mol
-
-ZrCl2
-       ZrCl2 +2.0000 H+ +0.5000 O2  =  + 1.0000 H2O + 1.0000 Zr++++ + 2.0000 Cl-
-        log_k           96.3205
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	ZrCl2
-#	Enthalpy of formation:	-531.021 kJ/mol
-
-ZrCl3
-       ZrCl3 +1.0000 H+ +0.2500 O2  =  + 0.5000 H2O + 1.0000 Zr++++ + 3.0000 Cl-
-        log_k           62.4492
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	ZrCl3
-#	Enthalpy of formation:	-754.997 kJ/mol
-
-ZrCl4
-       ZrCl4  =  + 1.0000 Zr++++ + 4.0000 Cl-
-        log_k           27.9824
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	ZrCl4
-#	Enthalpy of formation:	-980.762 kJ/mol
-
-ZrF4(beta)
-       ZrF4  =  + 1.0000 Zr++++ + 4.0000 F-
-        log_k           -27.7564
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	ZrF4(beta)
-#	Enthalpy of formation:	-1911.26 kJ/mol
-
-ZrH2
-       ZrH2 +4.0000 H+ +1.5000 O2  =  + 1.0000 Zr++++ + 3.0000 H2O
-        log_k           198.3224
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	ZrH2
-#	Enthalpy of formation:	-168.946 kJ/mol
-
-ZrN
-       ZrN +4.0000 H+ +0.2500 O2  =  + 0.5000 H2O + 1.0000 NH3 + 1.0000 Zr++++
-        log_k           59.1271
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	ZrN
-#	Enthalpy of formation:	-365 kJ/mol
-
-O-phthalic_acid
-       H2O_phthalate =  + 1.0000 O_phthalate-2 + 2.0000 H+
-        log_k           -9.7755
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	O-phthalic_acid
-#	Enthalpy of formation:	-186.88 kJ/mol
-        -analytic 7.3450e+001 1.9477e-002 -3.6511e+003 -3.1035e+001 -6.2027e+001
-#       -Range:  0-200
-Br2(l)
-       Br2 +1.0000 H2O  =  + 0.5000 O2 + 2.0000 Br- + 2.0000 H+
-        log_k           -6.5419
-	-delta_H	36.7648	kJ/mol	# Calculated enthalpy of reaction	Br2(l)
-#	Enthalpy of formation:	0 kJ/mol
-        -analytic -1.5875e+002 -5.8039e-002 1.5583e+003 6.6381e+001 2.4362e+001
-#       -Range:  0-300
-
-Hg(l)
-       Hg +2.0000 H+ +0.5000 O2  =  + 1.0000 H2O + 1.0000 Hg++
-        log_k           14.1505
-	-delta_H	-109.608	kJ/mol	# Calculated enthalpy of reaction	Hg(l)
-#	Enthalpy of formation:	0 kcal/mol
-        -analytic -6.6462e+001 -1.8504e-002 7.3141e+003 2.4888e+001 1.1415e+002
-#       -Range:  0-300
-
-Ag(g)
-        Ag +1.0000 H+ +0.2500 O2  =  + 0.5000 H2O + 1.0000 Ag+ 
-        log_k           51.0924
-	-delta_H	-319.035	kJ/mol	# Calculated enthalpy of reaction	Ag(g)
-#	Enthalpy of formation:	284.9 kJ/mol
-        -analytic -5.8006e+000 1.7178e-003 1.6809e+004 0.0000e+000 0.0000e+000
-#       -Range:  0-200
-
-Al(g)
-        Al +3.0000 H+ +0.7500 O2  =  + 1.0000 Al+++ + 1.5000 H2O 
-        log_k           200.6258
-	-delta_H	-1288.06	kJ/mol	# Calculated enthalpy of reaction	Al(g)
-#	Enthalpy of formation:	330 kJ/mol
-        -analytic 9.6402e+000 -6.9301e-003 6.5270e+004 -1.0461e+001 1.1084e+003
-#       -Range:  0-200
-
-Am(g)
-        Am +3.0000 H+ +0.7500 O2  =  + 1.0000 Am+++ + 1.5000 H2O 
-        log_k           211.7865
-	-delta_H	-1320.16	kJ/mol	# Calculated enthalpy of reaction	Am(g)
-#	Enthalpy of formation:	283.8 kJ/mol
-        -analytic -1.4236e+001 -8.7560e-003 6.8166e+004 0.0000e+000 0.0000e+000
-#       -Range:  0-300
-
-AmF3(g)
-        AmF3  =  + 1.0000 Am+++ + 3.0000 F-     
-        log_k           49.8631
-	-delta_H	-455.843	kJ/mol	# Calculated enthalpy of reaction	AmF3(g)
-#	Enthalpy of formation:	-1166.9 kJ/mol
-        -analytic -4.7209e+001 -3.6440e-002 2.2278e+004 1.3418e+001 3.7833e+002
-#       -Range:  0-200
-
-Ar(g)
-        Ar  =  + 1.0000 Ar       
-        log_k           -2.8587
-	-delta_H	-12.0081	kJ/mol	# Calculated enthalpy of reaction	Ar(g)
-#	Enthalpy of formation:	0 kcal/mol
-        -analytic -7.4387e+000 7.8991e-003 0.0000e+000 0.0000e+000 1.9830e+005
-#       -Range:  0-300
-
-B(g)
-        B +1.5000 H2O +0.7500 O2  =  + 1.0000 B(OH)3   
-        log_k           200.8430
-	-delta_H	-1201.68	kJ/mol	# Calculated enthalpy of reaction	B(g)
-#	Enthalpy of formation:	565 kJ/mol
-        -analytic 1.0834e+002 1.0606e-002 5.8150e+004 -4.2720e+001 9.8743e+002
-#       -Range:  0-200
-
-BF3(g)
-        BF3 +3.0000 H2O  =  + 1.0000 B(OH)3 + 3.0000 F- + 3.0000 H+ 
-        log_k           -2.9664
-	-delta_H	-87.0627	kJ/mol	# Calculated enthalpy of reaction	BF3(g)
-#	Enthalpy of formation:	-1136 kJ/mol
-        -analytic 5.2848e+001 -2.4617e-002 -1.8159e+002 -1.9350e+001 -3.1018e+000
-#       -Range:  0-200
-
-Be(g)
-        Be +2.0000 H+ +0.5000 O2  =  + 1.0000 Be++ + 1.0000 H2O 
-        log_k           361.9343
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Be(g)
-#	Enthalpy of formation:	0 kcal/mol
-
-Br2(g)
-        Br2 +1.0000 H2O  =  + 0.5000 O2 + 2.0000 Br- + 2.0000 H+ 
-        log_k           -5.9979
-	-delta_H	5.85481	kJ/mol	# Calculated enthalpy of reaction	Br2(g)
-#	Enthalpy of formation:	30.91 kJ/mol
-        -analytic -3.2403e+000 -1.7609e-002 -1.4941e+003 3.0300e+000 -2.5370e+001
-#       -Range:  0-200
-
-C(g)
-        C +1.0000 H2O +1.0000 O2  =  + 1.0000 H+ + 1.0000 HCO3- 
-        log_k           181.7723
-	-delta_H	-1108.64	kJ/mol	# Calculated enthalpy of reaction	C(g)
-#	Enthalpy of formation:	716.68 kJ/mol
-        -analytic 1.0485e+002 1.7907e-003 5.2768e+004 -4.0661e+001 8.9605e+002
-#       -Range:  0-200
-
-C2H4(g)
-        C2H4  =  + 1.0000  C2H4
-        log_k           -2.3236
-	-delta_H	-16.4431	kJ/mol	# Calculated enthalpy of reaction	Ethylene(g)
-#	Enthalpy of formation:	12.5 kcal/mol
-        -analytic -7.5368e+000 8.4676e-003 0.0000e+000 0.0000e+000 2.3971e+005
-#       -Range:  0-300
-
-CH4(g)
-        CH4  =  + 1.0000 CH4 
-        log_k           -2.8502
-	-delta_H	-13.0959	kJ/mol	# Calculated enthalpy of reaction	CH4(g)
-#	Enthalpy of formation:	-17.88 kcal/mol
-        -analytic -2.4027e+001 4.7146e-003 3.7227e+002 6.4264e+000 2.3362e+005
-#       -Range:  0-300
-
-CO(g)
-#        CO +1.0000 H2O +0.5000 O2  =  + 1.0000 H+ + 1.0000 HCO3- 
-#        log_k           38.6934
-#        -analytic -6.1217e+001 -3.1388e-002 1.5283e+004 2.3433e+001 2.3850e+002
-#       -Range:  0-300
-	CO = CO
-	log_k	-3.0068
-	-delta_H	-10.4349	kJ/mol	# Calculated enthalpy of reaction	CO(g)
-#	Enthalpy of formation:	-26.416 kcal/mol
-	-analytic   -8.0849e+000    9.2114e-003    0.0000e+000    0.0000e+000    2.0813e+005
-#       -Range:  0-300
-
-CO2(g)
-        CO2 +1.0000 H2O  =  + 1.0000 H+ + 1.0000 HCO3-   
-        log_k           -7.8136
-	-delta_H	-10.5855	kJ/mol	# Calculated enthalpy of reaction	CO2(g)
-#	Enthalpy of formation:	-94.051 kcal/mol
-        -analytic -8.5938e+001 -3.0431e-002 2.0702e+003 3.2427e+001 3.2328e+001
-#       -Range:  0-300
-
-Ca(g)
-        Ca +2.0000 H+ +0.5000 O2  =  + 1.0000 Ca++ + 1.0000 H2O 
-        log_k           165.0778
-	-delta_H	-1000.65	kJ/mol	# Calculated enthalpy of reaction	Ca(g)
-#	Enthalpy of formation:	177.8 kJ/mol
-        -analytic -7.3029e+000 -4.8208e-003 5.1822e+004 0.0000e+000 0.0000e+000
-#       -Range:  0-200
-
-Cd(g)
-        Cd +2.0000 H+ +0.5000 O2  =  + 1.0000 Cd++ + 1.0000 H2O 
-        log_k           70.1363
-	-delta_H	-467.469	kJ/mol	# Calculated enthalpy of reaction	Cd(g)
-#	Enthalpy of formation:	111.8 kJ/mol
-        -analytic -9.8665e+000 -3.0921e-003 2.4126e+004 0.0000e+000 0.0000e+000
-#       -Range:  0-200
-
-Cl2(g)
-        Cl2 +1.0000 H2O  =  + 0.5000 O2 + 2.0000 Cl- + 2.0000 H+ 
-        log_k           3.0004
-	-delta_H	-54.3878	kJ/mol	# Calculated enthalpy of reaction	Cl2(g)
-#	Enthalpy of formation:	0 kJ/mol
-        -analytic -1.9456e+001 -2.1491e-002 2.0652e+003 8.8629e+000 3.5076e+001
-#       -Range:  0-200
-
-Cs(g)
-        Cs +1.0000 H+ +0.2500 O2  =  + 0.5000 H2O + 1.0000 Cs+ 
-        log_k           81.2805
-	-delta_H	-474.413	kJ/mol	# Calculated enthalpy of reaction	Cs(g)
-#	Enthalpy of formation:	76.5 kJ/mol
-        -analytic 4.1676e+001 9.1952e-003 2.3401e+004 -1.6824e+001 3.9736e+002
-#       -Range:  0-200
-
-Cu(g)
-        Cu +2.0000 H+ +0.5000 O2  =  + 1.0000 Cu++ + 1.0000 H2O 
-        log_k           83.6618
-	-delta_H	-551.483	kJ/mol	# Calculated enthalpy of reaction	Cu(g)
-#	Enthalpy of formation:	337.4 kJ/mol
-        -analytic -1.1249e+001 -2.7585e-003 2.8541e+004 0.0000e+000 0.0000e+000
-#       -Range:  0-200
-
-F2(g)
-        F2 +1.0000 H2O  =  + 0.5000 O2 + 2.0000 F- + 2.0000 H+ 
-        log_k           55.7197
-	-delta_H	-390.924	kJ/mol	# Calculated enthalpy of reaction	F2(g)
-#	Enthalpy of formation:	0 kJ/mol
-        -analytic -3.2664e+001 -2.1035e-002 1.9974e+004 1.1174e+001 3.3920e+002
-#       -Range:  0-200
-
-H2(g)
-#        H2 +0.5000 O2  =  + 1.0000 H2O     
-#        log_k           43.0016
-#        -analytic -1.1609e+001 -3.7580e-003 1.5068e+004 2.4198e+000 -7.0997e+004
-#       -Range:  0-300
-	H2 = H2
-	log_k	-3.1050
-	-delta_H	-4.184	kJ/mol	# Calculated enthalpy of reaction	H2(g)
-#	Enthalpy of formation:	0 kcal/mol
-	-analytic   -9.3114e+000    4.6473e-003   -4.9335e+001    1.4341e+000    1.2815e+005
-#	-Range:	0-300
-
-H2O(g)
-        H2O  =  + 1.0000 H2O       
-        log_k           1.5854
-	-delta_H	-43.4383	kJ/mol	# Calculated enthalpy of reaction	H2O(g)
-#	Enthalpy of formation:	-57.935 kcal/mol
-        -analytic -1.4782e+001 1.0752e-003 2.7519e+003 2.7548e+000 4.2945e+001
-#       -Range:  0-300
-
-H2S(g)
-        H2S  =  + 1.0000 H+ + 1.0000 HS-     
-        log_k           -7.9759
-	-delta_H	4.5229	kJ/mol	# Calculated enthalpy of reaction	H2S(g)
-#	Enthalpy of formation:	-4.931 kcal/mol
-        -analytic -9.7354e+001 -3.1576e-002 1.8285e+003 3.7440e+001 2.8560e+001
-#       -Range:  0-300
-
-HBr(g)
-        HBr  =  + 1.0000 Br- + 1.0000 H+     
-        log_k           8.8815
-	-delta_H	-85.2134	kJ/mol	# Calculated enthalpy of reaction	HBr(g)
-#	Enthalpy of formation:	-36.29 kJ/mol
-        -analytic 8.1303e+000 -6.6641e-003 3.3951e+003 -3.4973e+000 5.7651e+001
-#       -Range:  0-200
-
-HCl(g)
-        HCl  =  + 1.0000 Cl- + 1.0000 H+     
-        log_k           6.3055
-	-delta_H	-74.7697	kJ/mol	# Calculated enthalpy of reaction	HCl(g)
-#	Enthalpy of formation:	-92.31 kJ/mol
-        -analytic -2.8144e-001 -8.6776e-003 3.0668e+003 -4.5105e-001 5.2078e+001
-#       -Range:  0-200
-
-HF(g)
-        HF  =  + 1.0000 F- + 1.0000 H+     
-        log_k           1.1126
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Hf(g)
-#	Enthalpy of formation:	619.234 kJ/mol
-        -analytic -8.5783e+000 -8.8440e-003 2.6279e+003 1.4180e+000 4.4628e+001
-#       -Range:  0-200
-
-HI(g)
-        HI  =  + 1.0000 H+ + 1.0000 I-     
-        log_k           9.3944
-	-delta_H	-83.4024	kJ/mol	# Calculated enthalpy of reaction	HI(g)
-#	Enthalpy of formation:	26.5 kJ/mol
-        -analytic 5.8250e-003 -8.7146e-003 3.5728e+003 0.0000e+000 0.0000e+000
-#       -Range:  0-200
-
-He(g)
-        He  =  + 1.0000 He       
-        log_k           -3.4143
-	-delta_H	-0.6276	kJ/mol	# Calculated enthalpy of reaction	He(g)
-#	Enthalpy of formation:	0 kcal/mol
-        -analytic -1.3402e+001 4.6358e-003 1.8295e+002 2.8070e+000 9.3373e+004
-#       -Range:  0-300
-
-Hf(g)
-        Hf +4.0000 H+ +1.0000 O2  =  + 1.0000 Hf++++ + 2.0000 H2O 
-        log_k           290.9782
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Hf(g)
-#	Enthalpy of formation:	0 kJ/mol
-
-Hg(g)
-        Hg +2.0000 H+ +0.5000 O2  =  + 1.0000 H2O + 1.0000 Hg++ 
-        log_k           19.7290
-	-delta_H	-170.988	kJ/mol	# Calculated enthalpy of reaction	Hg(g)
-#	Enthalpy of formation:	61.38 kJ/mol
-        -analytic -1.6232e+001 -3.2863e-003 8.9831e+003 2.7505e+000 1.5255e+002
-#       -Range:  0-200
-
-I2(g)
-        I2 +1.0000 H2O  =  + 0.5000 O2 + 2.0000 H+ + 2.0000 I- 
-        log_k           -21.4231
-	-delta_H	103.547	kJ/mol	# Calculated enthalpy of reaction	I2(g)
-#	Enthalpy of formation:	62.42 kJ/mol
-        -analytic -2.0271e+001 -2.1890e-002 -6.0267e+003 1.0339e+001 -1.0233e+002
-#       -Range:  0-200
-
-K(g)
-        K +1.0000 H+ +0.2500 O2  =  + 0.5000 H2O + 1.0000 K+ 
-        log_k           81.5815
-	-delta_H	-481.055	kJ/mol	# Calculated enthalpy of reaction	K(g)
-#	Enthalpy of formation:	89 kJ/mol
-        -analytic 1.0278e+001 3.0700e-003 2.4729e+004 -5.0763e+000 4.1994e+002
-#       -Range:  0-200
-
-Kr(g)
-        Kr  =  + 1.0000 Kr       
-        log_k           -2.6051
-	-delta_H	-15.2716	kJ/mol	# Calculated enthalpy of reaction	Kr(g)
-#	Enthalpy of formation:	0 kcal/mol
-        -analytic -2.1251e+001 4.8308e-003 4.2971e+002 5.3591e+000 2.2304e+005
-#       -Range:  0-300
-
-Li(g)
-        Li +1.0000 H+ +0.2500 O2  =  + 0.5000 H2O + 1.0000 Li+ 
-        log_k           94.9423
-	-delta_H	-577.639	kJ/mol	# Calculated enthalpy of reaction	Li(g)
-#	Enthalpy of formation:	159.3 kJ/mol
-        -analytic -2.5692e+001 -1.4385e-003 3.0936e+004 6.9899e+000 5.2535e+002
-#       -Range:  0-200
-
-Mg(g)
-        Mg +2.0000 H+ +0.5000 O2  =  + 1.0000 H2O + 1.0000 Mg++ 
-        log_k           142.2494
-	-delta_H	-892.831	kJ/mol	# Calculated enthalpy of reaction	Mg(g)
-#	Enthalpy of formation:	147.1 kJ/mol
-        -analytic -1.3470e+000 -7.7402e-004 4.5992e+004 -4.2207e+000 7.8101e+002
-#       -Range:  0-200
-
-N2(g)
-#        N2 +3.0000 H2O  =  + 1.5000 O2 + 2.0000 NH3   
-#        log_k           -119.6473
-#        -analytic 2.4168e+001 1.6489e-002 -3.6869e+004 -1.1181e+001 2.3178e+005
-#       -Range:  0-300
-	N2 = N2
-	log_k 		-3.1864 
-	-delta_H	-10.4391	kJ/mol	# Calculated enthalpy of reaction	N2(g)
-#	Enthalpy of formation:	0 kcal/mol
-        -analytic -7.6452e+000    7.9606e-003    0.0000e+000    0.0000e+000    1.8604e+005
-#       -Range:  0-300
-NH3(g)
-        NH3  =  + 1.0000 NH3       
-        log_k           1.7966
-	-delta_H	-35.2251	kJ/mol	# Calculated enthalpy of reaction	NH3(g)
-#	Enthalpy of formation:	-11.021 kcal/mol
-        -analytic -1.8758e+001 3.3670e-004 2.5113e+003 4.8619e+000 3.9192e+001
-#       -Range:  0-300
-
-NO(g)
-        NO +0.5000 H2O +0.2500 O2  =  + 1.0000 H+ + 1.0000 NO2- 
-        log_k           0.7554
-	-delta_H	-48.8884	kJ/mol	# Calculated enthalpy of reaction	NO(g)
-#	Enthalpy of formation:	90.241 kJ/mol
-        -analytic 8.2147e+000 -1.2708e-001 -6.0593e+003 2.0504e+001 -9.4551e+001
-#       -Range:  0-300
-
-NO2(g)
-        NO2 +0.5000 H2O +0.2500 O2  =  + 1.0000 H+ + 1.0000 NO3- 
-        log_k           8.3673
-	-delta_H	-94.0124	kJ/mol	# Calculated enthalpy of reaction	NO2(g)
-#	Enthalpy of formation:	33.154 kJ/mol
-        -analytic 9.4389e+001 -2.7511e-001 -1.6783e+004 2.1127e+001 -2.6191e+002
-#       -Range:  0-300
-
-Na(g)
-        Na +1.0000 H+ +0.2500 O2  =  + 0.5000 H2O + 1.0000 Na+ 
-        log_k           80.8640
-	-delta_H	-487.685	kJ/mol	# Calculated enthalpy of reaction	Na(g)
-#	Enthalpy of formation:	107.5 kJ/mol
-        -analytic -6.0156e+000 2.4712e-003 2.5682e+004 0.0000e+000 0.0000e+000
-#       -Range:  0-200
-
-Ne(g)
-        Ne  =  + 1.0000 Ne       
-        log_k           -3.3462
-	-delta_H	-3.64008	kJ/mol	# Calculated enthalpy of reaction	Ne(g)
-#	Enthalpy of formation:	0 kcal/mol
-        -analytic -6.5169e+000 6.3991e-003 0.0000e+000 0.0000e+000 1.1271e+005
-#       -Range:  0-300
-
-O2(g)
-        O2  =  + 1.0000 O2       
-        log_k           -2.8983
-	-delta_H	-12.1336	kJ/mol	# Calculated enthalpy of reaction	O2(g)
-#	Enthalpy of formation:	0 kcal/mol
-        -analytic -7.5001e+000 7.8981e-003 0.0000e+000 0.0000e+000 2.0027e+005
-#       -Range:  0-300
-
-Pb(g)
-        Pb +2.0000 H+ +0.5000 O2  =  + 1.0000 H2O + 1.0000 Pb++ 
-        log_k           75.6090
-	-delta_H	-474.051	kJ/mol	# Calculated enthalpy of reaction	Pb(g)
-#	Enthalpy of formation:	195.2 kJ/mol
-        -analytic 2.5752e+001 2.1307e-003 2.3397e+004 -1.1825e+001 3.9730e+002
-#       -Range:  0-200
-
-Rb(g)
-        Rb +1.0000 H+ +0.2500 O2  =  + 0.5000 H2O + 1.0000 Rb+ 
-        log_k           80.4976
-	-delta_H	-471.909	kJ/mol	# Calculated enthalpy of reaction	Rb(g)
-#	Enthalpy of formation:	80.9 kJ/mol
-        -analytic 2.6839e+001 5.9775e-003 2.3720e+004 -1.1189e+001 4.0279e+002
-#       -Range:  0-200
-
-Rn(g)
-        Rn  =  + 1.0000 Rn       
-        log_k           -2.0451
-	-delta_H	-20.92	kJ/mol	# Calculated enthalpy of reaction	Rn(g)
-#	Enthalpy of formation:	0 kcal/mol
-        -analytic -3.0258e+001 4.9893e-003 1.4118e+002 8.8798e+000 3.8095e+005
-#       -Range:  0-300
-
-RuCl3(g)
-        RuCl3  =  + 1.0000 Ru+++ + 3.0000 Cl-     
-        log_k           41.5503
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	RuCl3(g)
-#	Enthalpy of formation:	16.84 kJ/mol
-
-RuO3(g)
-        RuO3 +1.0000 H2O  =  + 1.0000 RuO4-- + 2.0000 H+   
-        log_k           2.3859
-	-delta_H	-100.369	kJ/mol	# Calculated enthalpy of reaction	RuO3(g)
-#	Enthalpy of formation:	-70.868 kJ/mol
-        -analytic 1.1106e+002 1.7191e-002 6.8526e+002 -4.6922e+001 1.1598e+001
-#       -Range:  0-200
-
-S2(g)
-        S2 +2.0000 H2O  =  + 0.5000 SO4-- + 1.5000 HS- + 2.5000 H+ 
-        log_k           -7.1449
-	-delta_H	-35.656	kJ/mol	# Calculated enthalpy of reaction	S2(g)
-#	Enthalpy of formation:	30.681 kcal/mol
-        -analytic -1.8815e+002 -7.7069e-002 4.8816e+003 7.5802e+001 7.6228e+001
-#       -Range:  0-300
-
-SO2(g)
-	SO2 = SO2
-	log_k	0.1700
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	SO2(g)
-#	Enthalpy of formation:	0 kcal/mol
-	-analytic   -2.0205e+001    2.8861e-003    1.4862e+003    5.2958e+000    1.2721e+005
-#       -Range:  0-300
-
-Si(g)
-        Si +1.0000 O2  =  + 1.0000 SiO2     
-        log_k           219.9509
-	-delta_H	-1315.57	kJ/mol	# Calculated enthalpy of reaction	Si(g)
-#	Enthalpy of formation:	450 kJ/mol
-        -analytic 4.1998e+002 8.0113e-002 5.4468e+004 -1.6433e+002 9.2480e+002
-#       -Range:  0-200
-
-SiF4(g)
-        SiF4 +2.0000 H2O  =  + 1.0000 SiO2 + 4.0000 F- + 4.0000 H+ 
-        log_k           -15.1931
-	-delta_H	-32.4123	kJ/mol	# Calculated enthalpy of reaction	SiF4(g)
-#	Enthalpy of formation:	-1615 kJ/mol
-        -analytic 3.4941e+002 3.3668e-002 -1.2780e+004 -1.3410e+002 -2.1714e+002
-#       -Range:  0-200
-
-Sn(g)
-        Sn +2.0000 H+ +0.5000 O2  =  + 1.0000 H2O + 1.0000 Sn++ 
-        log_k           94.5019
-	-delta_H	-589.758	kJ/mol	# Calculated enthalpy of reaction	Sn(g)
-#	Enthalpy of formation:	301.2 kJ/mol
-        -analytic 1.4875e+001 -5.6877e-005 2.9728e+004 -8.1131e+000 5.0482e+002
-#       -Range:  0-200
-
-Tc2O7(g)
-        Tc2O7 +1.0000 H2O  =  + 2.0000 H+ + 2.0000 TcO4-   
-        log_k           21.3593
-	-delta_H	-158.131	kJ/mol	# Calculated enthalpy of reaction	Tc2O7(g)
-#	Enthalpy of formation:	-988.569 kJ/mol
-        -analytic 7.4140e+001 1.5668e-002 5.6360e+003 -3.0860e+001 9.5682e+001
-#       -Range:  0-200
-
-Th(g)
-        Th +4.0000 H+ +1.0000 O2  =  + 1.0000 Th++++ + 2.0000 H2O 
-        log_k           307.8413
-	-delta_H	-1930.56	kJ/mol	# Calculated enthalpy of reaction	Th(g)
-#	Enthalpy of formation:	602 kJ/mol
-        -analytic 1.8496e+001 2.7318e-003 9.8807e+004 -1.7332e+001 1.6779e+003
-#       -Range:  0-200
-
-Ti(g)
-        Ti +2.0000 H2O +1.0000 O2  =  + 1.0000 Ti(OH)4   
-        log_k           224.3510
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Ti(g)
-#	Enthalpy of formation:	473 kJ/mol
-
-TiBr4(g)
-        TiBr4 +4.0000 H2O  =  + 1.0000 Ti(OH)4 + 4.0000 Br- + 4.0000 H+ 
-        log_k           36.6695
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	TiBr4(g)
-#	Enthalpy of formation:	-549.339 kJ/mol
-
-TiCl4(g)
-        TiCl4 +4.0000 H2O  =  + 1.0000 Ti(OH)4 + 4.0000 Cl- + 4.0000 H+ 
-        log_k           28.0518
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	TiCl4(g)
-#	Enthalpy of formation:	-763.2 kJ/mol
-
-TiO(g)
-        TiO +2.0000 H2O +0.5000 O2  =  + 1.0000 Ti(OH)4   
-        log_k           145.5711
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	TiO(g)
-#	Enthalpy of formation:	17.144 kJ/mol
-
-U(g)
-        U +2.0000 H+ +1.5000 O2  =  + 1.0000 H2O + 1.0000 UO2++ 
-        log_k           298.3441
-	-delta_H	-1819.64	kJ/mol	# Calculated enthalpy of reaction	U(g)
-#	Enthalpy of formation:	533 kJ/mol
-        -analytic 3.7536e+001 -6.3804e-003 9.2048e+004 -1.8614e+001 1.4363e+003
-#       -Range:  0-300
-
-U2Cl10(g)
-        U2Cl10 +4.0000 H2O  =  + 2.0000 UO2+ + 8.0000 H+ + 10.0000 Cl- 
-        log_k           82.7621
-	-delta_H	-609.798	kJ/mol	# Calculated enthalpy of reaction	U2Cl10(g)
-#	Enthalpy of formation:	-1967.9 kJ/mol
-        -analytic -7.5513e+002 -3.0070e-001 4.5824e+004 3.1267e+002 7.1526e+002
-#       -Range:  0-300
-
-U2Cl8(g)
-        U2Cl8  =  + 2.0000 U++++ + 8.0000 Cl-     
-        log_k           82.4059
-	-delta_H	-769.437	kJ/mol	# Calculated enthalpy of reaction	U2Cl8(g)
-#	Enthalpy of formation:	-1749.6 kJ/mol
-        -analytic -7.4441e+002 -2.6943e-001 5.4358e+004 2.9287e+002 8.4843e+002
-#       -Range:  0-300
-
-U2F10(g)
-        U2F10 +4.0000 H2O  =  + 2.0000 UO2+ + 8.0000 H+ + 10.0000 F- 
-        log_k           -12.2888
-	-delta_H	-239.377	kJ/mol	# Calculated enthalpy of reaction	U2F10(g)
-#	Enthalpy of formation:	-4021 kJ/mol
-        -analytic -9.1542e+002 -3.2040e-001 3.1047e+004 3.6143e+002 4.8473e+002
-#       -Range:  0-300
-
-UBr(g)
-        UBr +1.0000 O2  =  + 1.0000 Br- + 1.0000 UO2+   
-        log_k           224.8412
-	-delta_H	-1381.5	kJ/mol	# Calculated enthalpy of reaction	UBr(g)
-#	Enthalpy of formation:	247 kJ/mol
-        -analytic -3.1193e+002 -6.3059e-002 8.7633e+004 1.1032e+002 -1.0104e+006
-#       -Range:  0-300
-
-UBr2(g)
-        UBr2 +1.0000 O2  =  + 1.0000 UO2++ + 2.0000 Br-   
-        log_k           192.6278
-	-delta_H	-1218.87	kJ/mol	# Calculated enthalpy of reaction	UBr2(g)
-#	Enthalpy of formation:	-31 kJ/mol
-        -analytic -1.2277e+002 -6.4613e-002 6.4196e+004 4.8209e+001 1.0018e+003
-#       -Range:  0-300
-
-UBr3(g)
-        UBr3  =  + 1.0000 U+++ + 3.0000 Br-     
-        log_k           67.8918
-	-delta_H	-489.61	kJ/mol	# Calculated enthalpy of reaction	UBr3(g)
-#	Enthalpy of formation:	-364 kJ/mol
-        -analytic -2.5784e+002 -9.7583e-002 3.0225e+004 1.0240e+002 4.7171e+002
-#       -Range:  0-300
-
-UBr4(g)
-        UBr4  =  + 1.0000 U++++ + 4.0000 Br-     
-        log_k           54.2926
-	-delta_H	-467.113	kJ/mol	# Calculated enthalpy of reaction	UBr4(g)
-#	Enthalpy of formation:	-610.1 kJ/mol
-        -analytic -3.5205e+002 -1.2867e-001 3.0898e+004 1.3781e+002 4.8223e+002
-#       -Range:  0-300
-
-UBr5(g)
-        UBr5 +2.0000 H2O  =  + 1.0000 UO2+ + 4.0000 H+ + 5.0000 Br- 
-        log_k           61.4272
-	-delta_H	-423.222	kJ/mol	# Calculated enthalpy of reaction	UBr5(g)
-#	Enthalpy of formation:	-637.745 kJ/mol
-        -analytic -3.4693e+002 -1.4298e-001 2.8151e+004 1.4406e+002 4.3938e+002
-#       -Range:  0-300
-
-UCl(g)
-        UCl +1.0000 O2  =  + 1.0000 Cl- + 1.0000 UO2+   
-        log_k           221.7887
-	-delta_H	-1368.27	kJ/mol	# Calculated enthalpy of reaction	UCl(g)
-#	Enthalpy of formation:	188.2 kJ/mol
-        -analytic -4.1941e+001 -2.7879e-002 7.0800e+004 1.3954e+001 1.1048e+003
-#       -Range:  0-300
-
-UCl2(g)
-        UCl2 +1.0000 O2  =  + 1.0000 UO2++ + 2.0000 Cl-   
-        log_k           183.7912
-	-delta_H	-1178.03	kJ/mol	# Calculated enthalpy of reaction	UCl2(g)
-#	Enthalpy of formation:	-163 kJ/mol
-        -analytic -1.3677e+002 -6.7829e-002 6.2413e+004 5.3100e+001 9.7394e+002
-#       -Range:  0-300
-
-UCl3(g)
-        UCl3  =  + 1.0000 U+++ + 3.0000 Cl-     
-        log_k           58.6335
-	-delta_H	-453.239	kJ/mol	# Calculated enthalpy of reaction	UCl3(g)
-#	Enthalpy of formation:	-537.1 kJ/mol
-        -analytic -2.7942e+002 -1.0243e-001 2.8859e+004 1.0982e+002 4.5040e+002
-#       -Range:  0-300
-
-UCl4(g)
-        UCl4  =  + 1.0000 U++++ + 4.0000 Cl-     
-        log_k           46.3988
-	-delta_H	-441.419	kJ/mol	# Calculated enthalpy of reaction	UCl4(g)
-#	Enthalpy of formation:	-818.1 kJ/mol
-        -analytic -3.7971e+002 -1.3504e-001 3.0243e+004 1.4746e+002 4.7202e+002
-#       -Range:  0-300
-
-UCl5(g)
-        UCl5 +2.0000 H2O  =  + 1.0000 UO2+ + 4.0000 H+ + 5.0000 Cl- 
-        log_k           54.5311
-	-delta_H	-406.349	kJ/mol	# Calculated enthalpy of reaction	UCl5(g)
-#	Enthalpy of formation:	-882.5 kJ/mol
-        -analytic -3.8234e+002 -1.5109e-001 2.8170e+004 1.5654e+002 4.3968e+002
-#       -Range:  0-300
-
-UCl6(g)
-        UCl6 +2.0000 H2O  =  + 1.0000 UO2++ + 4.0000 H+ + 6.0000 Cl- 
-        log_k           63.4791
-	-delta_H	-462.301	kJ/mol	# Calculated enthalpy of reaction	UCl6(g)
-#	Enthalpy of formation:	-987.5 kJ/mol
-        -analytic -4.7128e+002 -1.9133e-001 3.2528e+004 1.9503e+002 5.0771e+002
-#       -Range:  0-300
-
-UF(g)
-        UF +1.0000 O2  =  + 1.0000 F- + 1.0000 UO2+   
-        log_k           206.2684
-	-delta_H	-1296.34	kJ/mol	# Calculated enthalpy of reaction	UF(g)
-#	Enthalpy of formation:	-52 kJ/mol
-        -analytic -6.1248e+001 -3.0360e-002 6.7619e+004 2.0095e+001 1.0551e+003
-#       -Range:  0-300
-
-UF2(g)
-        UF2 +1.0000 O2  =  + 1.0000 UO2++ + 2.0000 F-   
-        log_k           172.3563
-	-delta_H	-1147.56	kJ/mol	# Calculated enthalpy of reaction	UF2(g)
-#	Enthalpy of formation:	-530 kJ/mol
-        -analytic -4.3462e+002 -1.0881e-001 7.6778e+004 1.5835e+002 -8.8536e+005
-#       -Range:  0-300
-
-UF3(g)
-        UF3  =  + 1.0000 U+++ + 3.0000 F-     
-        log_k           47.2334
-	-delta_H	-440.943	kJ/mol	# Calculated enthalpy of reaction	UF3(g)
-#	Enthalpy of formation:	-1054.2 kJ/mol
-        -analytic -3.3058e+002 -1.0866e-001 2.9694e+004 1.2551e+002 4.6344e+002
-#       -Range:  0-300
-
-UF4(g)
-        UF4  =  + 1.0000 U++++ + 4.0000 F-     
-        log_k           14.5980
-	-delta_H	-331.39	kJ/mol	# Calculated enthalpy of reaction	UF4(g)
-#	Enthalpy of formation:	-1601.2 kJ/mol
-        -analytic -4.4692e+002 -1.4314e-001 2.6427e+004 1.6791e+002 4.1250e+002
-#       -Range:  0-300
-
-UF5(g)
-        UF5 +2.0000 H2O  =  + 1.0000 UO2+ + 4.0000 H+ + 5.0000 F- 
-        log_k           6.3801
-	-delta_H	-220.188	kJ/mol	# Calculated enthalpy of reaction	UF5(g)
-#	Enthalpy of formation:	-1910 kJ/mol
-        -analytic -4.6981e+002 -1.6177e-001 2.0986e+004 1.8345e+002 3.2760e+002
-#       -Range:  0-300
-
-UF6(g)
-        UF6 +2.0000 H2O  =  + 1.0000 UO2++ + 4.0000 H+ + 6.0000 F- 
-        log_k           18.2536
-	-delta_H	-310.809	kJ/mol	# Calculated enthalpy of reaction	UF6(g)
-#	Enthalpy of formation:	-2148.6 kJ/mol
-        -analytic -5.7661e+002 -2.0409e-001 2.7680e+004 2.2743e+002 4.3209e+002
-#       -Range:  0-300
-
-UI(g)
-        UI +1.0000 O2  =  + 1.0000 I- + 1.0000 UO2+   
-        log_k           230.8161
-	-delta_H	-1410.9	kJ/mol	# Calculated enthalpy of reaction	UI(g)
-#	Enthalpy of formation:	341 kJ/mol
-        -analytic -3.5819e+001 -2.6631e-002 7.2899e+004 1.2133e+001 1.1375e+003
-#       -Range:  0-300
-
-UI2(g)
-        UI2 +1.0000 O2  =  + 1.0000 UO2++ + 2.0000 I-   
-        log_k           194.5395
-	-delta_H	-1220.67	kJ/mol	# Calculated enthalpy of reaction	UI2(g)
-#	Enthalpy of formation:	100 kJ/mol
-        -analytic -3.3543e+002 -9.5116e-002 7.6218e+004 1.2543e+002 -6.8683e+005
-#       -Range:  0-300
-
-UI3(g)
-        UI3  =  + 1.0000 U+++ + 3.0000 I-     
-        log_k           75.6033
-	-delta_H	-519.807	kJ/mol	# Calculated enthalpy of reaction	UI3(g)
-#	Enthalpy of formation:	-140 kJ/mol
-        -analytic -2.6095e+002 -9.8782e-002 3.1972e+004 1.0456e+002 4.9897e+002
-#       -Range:  0-300
-
-UI4(g)
-        UI4  =  + 1.0000 U++++ + 4.0000 I-     
-        log_k           64.3272
-	-delta_H	-510.01	kJ/mol	# Calculated enthalpy of reaction	UI4(g)
-#	Enthalpy of formation:	-308.8 kJ/mol
-        -analytic -3.5645e+002 -1.3022e-001 3.3347e+004 1.4051e+002 5.2046e+002
-#       -Range:  0-300
-
-UO(g)
-        UO +2.0000 H+ +1.0000 O2  =  + 1.0000 H2O + 1.0000 UO2++ 
-        log_k           211.6585
-	-delta_H	-1323.2	kJ/mol	# Calculated enthalpy of reaction	UO(g)
-#	Enthalpy of formation:	30.5 kJ/mol
-        -analytic -1.8007e+002 -3.1985e-002 7.8469e+004 5.8892e+001 -6.8071e+005
-#       -Range:  0-300
-
-UO2(g)
-        UO2 +2.0000 H+ +0.5000 O2  =  + 1.0000 H2O + 1.0000 UO2++ 
-        log_k           125.6027
-	-delta_H	-820.972	kJ/mol	# Calculated enthalpy of reaction	UO2(g)
-#	Enthalpy of formation:	-477.8 kJ/mol
-        -analytic -5.2789e+000 -3.5754e-003 4.2074e+004 -3.7117e+000 6.5653e+002
-#       -Range:  0-300
-
-UO2Cl2(g)
-        UO2Cl2  =  + 1.0000 UO2++ + 2.0000 Cl-     
-        log_k           47.9630
-	-delta_H	-381.559	kJ/mol	# Calculated enthalpy of reaction	UO2Cl2(g)
-#	Enthalpy of formation:	-971.6 kJ/mol
-        -analytic -1.8035e+002 -6.5574e-002 2.3064e+004 6.8894e+001 3.5994e+002
-#       -Range:  0-300
-
-UO2F2(g)
-        UO2F2  =  + 1.0000 UO2++ + 2.0000 F-     
-        log_k           34.6675
-	-delta_H	-337.195	kJ/mol	# Calculated enthalpy of reaction	UO2F2(g)
-#	Enthalpy of formation:	-1352.5 kJ/mol
-        -analytic -2.1498e+002 -6.9882e-002 2.1774e+004 7.9780e+001 3.3983e+002
-#       -Range:  0-300
-
-UO3(g)
-        UO3 +2.0000 H+  =  + 1.0000 H2O + 1.0000 UO2++   
-        log_k           70.9480
-	-delta_H	-505.638	kJ/mol	# Calculated enthalpy of reaction	UO3(g)
-#	Enthalpy of formation:	-799.2 kJ/mol
-        -analytic -3.2820e+001 -2.6807e-003 2.6914e+004 5.7767e+000 4.1997e+002
-#       -Range:  0-300
-
-UOF4(g)
-        UOF4 +1.0000 H2O  =  + 1.0000 UO2++ + 2.0000 H+ + 4.0000 F- 
-        log_k           24.2848
-	-delta_H	-312.552	kJ/mol	# Calculated enthalpy of reaction	UOF4(g)
-#	Enthalpy of formation:	-1762 kJ/mol
-        -analytic -3.9592e+002 -1.3699e-001 2.4127e+004 1.5359e+002 3.7660e+002
-#       -Range:  0-300
-
-Xe(g)
-        Xe  =  + 1.0000 Xe       
-        log_k           -2.3640
-	-delta_H	-18.8698	kJ/mol	# Calculated enthalpy of reaction	Xe(g)
-#	Enthalpy of formation:	0 kcal/mol
-        -analytic -2.0636e+001 5.1389e-003 2.0490e+002 5.1913e+000 2.8556e+005
-#       -Range:  0-300
-
-Zn(g)
-        Zn +2.0000 H+ +0.5000 O2  =  + 1.0000 H2O + 1.0000 Zn++ 
-        log_k           85.4140
-	-delta_H	-563.557	kJ/mol	# Calculated enthalpy of reaction	Zn(g)
-#	Enthalpy of formation:	130.4 kJ/mol
-        -analytic -1.0898e+001 -3.9871e-003 2.9068e+004 0.0000e+000 0.0000e+000
-#       -Range:  0-200
-
-Zr(g)
-        Zr +4.0000 H+ +1.0000 O2  =  + 1.0000 Zr++++ + 2.0000 H2O 
-        log_k           277.1324
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Zr(g)
-#	Enthalpy of formation:	608.948 kJ/mol
-
-ZrF4(g)
-        ZrF4  =  + 1.0000 Zr++++ + 4.0000 F-     
-        log_k           142.9515
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	ZrF4(g)
-#	Enthalpy of formation:	-858.24 kJ/mol
-
-EXCHANGE_MASTER_SPECIES
-        X       X-
-EXCHANGE_SPECIES
-        X- = X-
-        log_k           0.0
-
-        Na+ + X- = NaX
-        log_k   0.0
-        -llnl_gamma  4.0     
-
-        K+ + X- = KX
-        log_k   0.7
-        -llnl_gamma  3.0
-        delta_h  -4.3   # Jardine & Sparks, 1984
-
-        Li+ + X- = LiX
-        log_k   -0.08
-        -llnl_gamma  6.0     
-        delta_h  1.4    # Merriam & Thomas, 1956
-
-        NH4+ + X- = NH4X
-        log_k   0.6
-        -llnl_gamma  2.5     
-        delta_h  -2.4   # Laudelout et al., 1968
-
-        Ca+2 + 2X- = CaX2
-        log_k   0.8
-        -llnl_gamma  6.0     
-        delta_h  7.2    # Van Bladel & Gheyl, 1980
-
-        Mg+2 + 2X- = MgX2
-        log_k   0.6
-        -llnl_gamma  8.0
-        delta_h  7.4    # Laudelout et al., 1968
-
-        Sr+2 + 2X- = SrX2
-        log_k   0.91
-        -llnl_gamma  5.0
-        delta_h  5.5    # Laudelout et al., 1968
-
-        Ba+2 + 2X- = BaX2
-        log_k   0.91
-        -llnl_gamma  5.0     
-        delta_h  4.5    # Laudelout et al., 1968
-
-        Mn+2 + 2X- = MnX2
-        log_k   0.52
-        -llnl_gamma  6.0     
-
-        Fe+2 + 2X- = FeX2
-        log_k   0.44
-        -llnl_gamma  6.0     
-
-        Cu+2 + 2X- = CuX2
-        log_k   0.6
-        -llnl_gamma  6.0     
-
-        Zn+2 + 2X- = ZnX2
-        log_k   0.8
-        -llnl_gamma  6.0     
-
-        Cd+2 + 2X- = CdX2
-        log_k   0.8
-        -llnl_gamma  5.0     
-
-        Pb+2 + 2X- = PbX2
-        log_k   1.05
-        -llnl_gamma  4.5
-
-        Al+3 + 3X- = AlX3
-        log_k   0.41
-        -llnl_gamma  9.0     
-
-        AlOH+2 + 2X- = AlOHX2
-        log_k   0.89
-        -llnl_gamma  4.5
-
-SURFACE_MASTER_SPECIES
-        Hfo_s  Hfo_sOH
-        Hfo_w  Hfo_wOH
-SURFACE_SPECIES
-#   All surface data from
-#   Dzombak and Morel, 1990
-#
-#
-#   Acid-base data from table 5.7
-#
-#   strong binding site--Hfo_s,
-
-        Hfo_sOH = Hfo_sOH
-        log_k  0.0
-
-        Hfo_sOH  + H+ = Hfo_sOH2+
-        log_k  7.29    # = pKa1,int
-
-        Hfo_sOH = Hfo_sO- + H+
-        log_k  -8.93   # = -pKa2,int
-
-#   weak binding site--Hfo_w
-
-        Hfo_wOH = Hfo_wOH
-        log_k  0.0
-
-        Hfo_wOH  + H+ = Hfo_wOH2+
-        log_k  7.29    # = pKa1,int
-
-        Hfo_wOH = Hfo_wO- + H+
-        log_k  -8.93   # = -pKa2,int
-
-###############################################
-#             CATIONS                         #
-###############################################
-#
-#   Cations from table 10.1 or 10.5
-#
-#   Calcium
-        Hfo_sOH + Ca+2 = Hfo_sOHCa+2
-        log_k  4.97
-
-        Hfo_wOH + Ca+2 = Hfo_wOCa+ + H+
-        log_k -5.85
-#   Strontium
-        Hfo_sOH + Sr+2 = Hfo_sOHSr+2
-        log_k  5.01
-
-        Hfo_wOH + Sr+2 = Hfo_wOSr+ + H+
-        log_k -6.58
-
-        Hfo_wOH + Sr+2 + H2O = Hfo_wOSrOH + 2H+
-        log_k -17.60
-#   Barium
-        Hfo_sOH + Ba+2 = Hfo_sOHBa+2
-        log_k  5.46
-
-        Hfo_wOH + Ba+2 = Hfo_wOBa+ + H+
-        log_k  -7.2                     # table 10.5
-#
-#   Cations from table 10.2
-#
-#   Cadmium
-        Hfo_sOH + Cd+2 = Hfo_sOCd+ + H+
-        log_k  0.47
-
-        Hfo_wOH + Cd+2 = Hfo_wOCd+ + H+
-        log_k   -2.91
-#   Zinc
-        Hfo_sOH + Zn+2 = Hfo_sOZn+ + H+
-        log_k  0.99
-
-        Hfo_wOH + Zn+2 = Hfo_wOZn+ + H+
-        log_k   -1.99
-#   Copper
-        Hfo_sOH + Cu+2 = Hfo_sOCu+ + H+
-        log_k  2.89
-
-        Hfo_wOH + Cu+2 = Hfo_wOCu+ + H+
-        log_k  0.6                      # table 10.5
-#   Lead
-        Hfo_sOH + Pb+2 = Hfo_sOPb+ + H+
-        log_k  4.65
-
-        Hfo_wOH + Pb+2 = Hfo_wOPb+ + H+
-        log_k  0.3                      # table 10.5
-#
-#   Derived constants table 10.5
-#
-#   Magnesium
-        Hfo_wOH + Mg+2 = Hfo_wOMg+ + H+
-        log_k -4.6
-#   Manganese
-        Hfo_sOH + Mn+2 = Hfo_sOMn+ + H+
-        log_k  -0.4                     # table 10.5
-
-        Hfo_wOH + Mn+2 = Hfo_wOMn+ + H+
-        log_k -3.5                      # table 10.5
-# Iron
-        Hfo_sOH + Fe+2 = Hfo_sOFe+ + H+
-        log_k   0.7     # LFER using table 10.5
-
-        Hfo_wOH + Fe+2 = Hfo_wOFe+ + H+
-        log_k -2.5      # LFER using table 10.5
-
-###############################################
-#             ANIONS                          #
-###############################################
-#
-#   Anions from table 10.6
-#
-#   Phosphate
-        Hfo_wOH + PO4-3 + 3H+ = Hfo_wH2PO4 + H2O
-        log_k   31.29
-
-        Hfo_wOH + PO4-3 + 2H+ = Hfo_wHPO4- + H2O
-        log_k   25.39
-
-        Hfo_wOH + PO4-3 + H+ = Hfo_wPO4-2 + H2O
-        log_k   17.72
-#
-#   Anions from table 10.7
-#
-#   Borate
-        Hfo_wOH + B(OH)3 = Hfo_wH2BO3 + H2O
-        log_k   0.62
-#
-#   Anions from table 10.8
-#
-#   Sulfate
-        Hfo_wOH + SO4-2 + H+ = Hfo_wSO4- + H2O
-        log_k   7.78
-
-        Hfo_wOH + SO4-2 = Hfo_wOHSO4-2
-        log_k   0.79
-#
-#   Derived constants table 10.10
-#
-        Hfo_wOH + F- + H+ = Hfo_wF + H2O
-        log_k   8.7
-
-        Hfo_wOH + F- = Hfo_wOHF-
-        log_k   1.6
-#
-# Carbonate: Van Geen et al., 1994 reoptimized for HFO
-# 0.15 g HFO/L has 0.344 mM sites == 2 g of Van Geen's Goethite/L
-#
-#        Hfo_wOH + CO3-2 + H+ = Hfo_wCO3- + H2O
-#        log_k   12.56
-# 
-#        Hfo_wOH + CO3-2 + 2H+= Hfo_wHCO3 + H2O
-#        log_k   20.62
-
-# 9/19/96
-#       Added analytical expression for H2S, NH3, KSO4.
-#       Added species CaHSO4+.
-#       Added delta H for Goethite.
-
-RATES
-
-###########
-#K-feldspar
-###########
-#
-# Sverdrup, H.U., 1990, The kinetics of base cation release due to 
-# chemical weathering: Lund University Press, Lund, 246 p.
-#
-# Example of KINETICS data block for K-feldspar rate:
-#       KINETICS 1
-#       K-feldspar
-#               -m0 2.16  # 10% K-fsp, 0.1 mm cubes
-#               -m  1.94
-#               -parms 1.36e4  0.1
-
-K-feldspar
- -start
-   1 rem specific rate from Sverdrup, 1990, in kmol/m2/s
-   2 rem parm(1) = 10 * (A/V, 1/dm) (recalc's sp. rate to mol/kgw)
-   3 rem parm(2) = corrects for field rate relative to lab rate
-   4 rem temp corr: from p. 162. E (kJ/mol) / R / 2.303 = H in H*(1/T-1/298)
-   
-   10    dif_temp = 1/TK - 1/298
-   20    pk_H = 12.5 + 3134 * dif_temp
-   30    pk_w = 15.3 + 1838 * dif_temp
-   40    pk_OH = 14.2 + 3134 * dif_temp
-   50    pk_CO2 = 14.6 + 1677 * dif_temp
-   #60   pk_org = 13.9 + 1254 * dif_temp  # rate increase with DOC
-   70    rate = 10^-pk_H * ACT("H+")^0.5 + 10^-pk_w + 10^-pk_OH * ACT("OH-")^0.3
-   71    rate = rate + 10^-pk_CO2 * (10^SI("CO2(g)"))^0.6 
-   #72   rate = rate + 10^-pk_org * TOT("Doc")^0.4
-   80    moles = parm(1) * parm(2) * rate * (1 - SR("K-feldspar")) * time
-   81 rem decrease rate on precipitation
-   90    if SR("K-feldspar") > 1 then moles = moles * 0.1
-   100   save moles
- -end
-
-###########
-#Albite
-###########
-#
-# Sverdrup, H.U., 1990, The kinetics of base cation release due to 
-# chemical weathering: Lund University Press, Lund, 246 p.
-#
-# Example of KINETICS data block for Albite rate:
-#       KINETICS 1
-#       Albite
-#               -m0 0.43  # 2% Albite, 0.1 mm cubes
-#               -parms 2.72e3  0.1
-
-Albite
- -start
-   1 rem specific rate from Sverdrup, 1990, in kmol/m2/s
-   2 rem parm(1) = 10 * (A/V, 1/dm) (recalc's sp. rate to mol/kgw)
-   3 rem parm(2) = corrects for field rate relative to lab rate
-   4 rem temp corr: from p. 162. E (kJ/mol) / R / 2.303 = H in H*(1/T-1/298)
-   
-   10    dif_temp = 1/TK - 1/298
-   20    pk_H = 12.5 + 3359 * dif_temp
-   30    pk_w = 14.8 + 2648 * dif_temp
-   40    pk_OH = 13.7 + 3359 * dif_temp
-   #41 rem         ^12.9 in Sverdrup, but larger than for oligoclase...
-   50    pk_CO2 = 14.0 + 1677 * dif_temp
-   #60   pk_org = 12.5 + 1254 * dif_temp # ...rate increase for DOC
-   70    rate = 10^-pk_H * ACT("H+")^0.5 + 10^-pk_w + 10^-pk_OH * ACT("OH-")^0.3
-   71    rate = rate + 10^-pk_CO2 * (10^SI("CO2(g)"))^0.6 
-   #72   rate = rate + 10^-pk_org * TOT("Doc")^0.4
-   80    moles = parm(1) * parm(2) * rate * (1 - SR("Albite")) * time
-   81 rem decrease rate on precipitation
-   90    if SR("Albite") > 1 then moles = moles * 0.1
-   100   save moles
- -end
-
-########
-#Calcite
-########
-#
-# Plummer, L.N., Wigley, T.M.L., and Parkhurst, D.L., 1978, 
-# American Journal of Science, v. 278, p. 179-216.
-#
-# Example of KINETICS data block for calcite rate:
-#
-#       KINETICS 1
-#       Calcite 
-#               -tol    1e-8
-#               -m0     3.e-3
-#               -m      3.e-3
-#               -parms  5.0      0.6
-Calcite
-  -start
-   1 rem        Modified from Plummer and others, 1978
-   2 rem        parm(1) = A/V, 1/m     parm(2) = exponent for m/m0
-
-   10 si_cc = si("Calcite")
-   20 if (m <= 0  and si_cc < 0) then goto 200
-   30  k1 = 10^(0.198 - 444.0 / (273.16 + tc) )
-   40  k2 = 10^(2.84 - 2177.0 / (273.16 + tc) )
-   50  if tc <= 25 then k3 = 10^(-5.86 - 317.0 / (273.16 + tc) )
-   60  if tc > 25 then k3 = 10^(-1.1 - 1737.0 / (273.16 + tc) )
-   70   t = 1
-   80   if m0 > 0 then t = m/m0
-   90   if t = 0 then t = 1
-   100   moles = parm(1) * (t)^parm(2)
-   110   moles = moles * (k1 * act("H+") + k2 * act("CO2") + k3 * act("H2O"))
-   120   moles = moles * (1 - 10^(2/3*si_cc))
-   130   moles = moles * time
-   140  if (moles > m) then moles = m
-   150 if (moles >= 0) then goto 200
-   160  temp = tot("Ca")
-   170  mc  = tot("C(4)")
-   180  if mc < temp then temp = mc
-   190  if -moles > temp then moles = -temp
-   200 save moles
-  -end
-
-#######
-#Pyrite
-#######
-#
-# Williamson, M.A. and Rimstidt, J.D., 1994, 
-# Geochimica et Cosmochimica Acta, v. 58, p. 5443-5454.
-#
-# Example of KINETICS data block for pyrite rate:
-#       KINETICS 1
-#       Pyrite  
-#               -tol    1e-8
-#               -m0     5.e-4
-#               -m      5.e-4
-#               -parms  2.0     0.67     .5      -0.11 
-Pyrite
-  -start
-   1 rem        Williamson and Rimstidt, 1994
-   2 rem        parm(1) = log10(A/V, 1/dm)      parm(2) = exp for (m/m0)
-   3 rem        parm(3) = exp for O2            parm(4) = exp for H+
-      
-   10 if (m <= 0) then goto 200
-   20 if (si("Pyrite") >= 0) then goto 200
-   20  rate = -10.19 + parm(1) + parm(3)*lm("O2") + parm(4)*lm("H+") + parm(2)*log10(m/m0)
-   30  moles = 10^rate * time
-   40 if (moles > m) then moles = m
-   200 save moles
-  -end
-
-##########
-#Organic_C
-##########
-#
-# Example of KINETICS data block for Organic_C rate:
-#       KINETICS 1
-#       Organic_C
-#               -tol    1e-8
-#              # m in mol/kgw
-#               -m0     5e-3
-#               -m      5e-3
-Organic_C
- -start
-   1  rem      Additive Monod kinetics
-   2  rem      Electron acceptors: O2, NO3, and SO4
-
-   10 if (m <= 0) then goto 200
-   20  mO2 = mol("O2")
-   30  mNO3 = tot("N(5)")
-   40  mSO4 = tot("S(6)")
-   50   rate = 1.57e-9*mO2/(2.94e-4 + mO2) + 1.67e-11*mNO3/(1.55e-4 + mNO3)
-   60   rate = rate + 1.e-13*mSO4/(1.e-4 + mSO4)
-   70  moles = rate * m * (m/m0) * time
-   80 if (moles > m) then moles = m
-   200 save moles
- -end
-
-###########
-#Pyrolusite
-###########
-#
-# Postma, D. and Appelo, C.A.J., 2000, GCA 64, in press
-#
-# Example of KINETICS data block for Pyrolusite
-#       KINETICS 1-12
-#       Pyrolusite
-#               -tol    1.e-7
-#               -m0     0.1
-#               -m      0.1
-Pyrolusite
-  -start
-   5    if (m <= 0.0) then goto 200
-   7    sr_pl = sr("Pyrolusite")
-   9    if abs(1 - sr_pl) < 0.1 then goto 200
-   10   if (sr_pl > 1.0) then goto 100
-   #20 rem      initially 1 mol Fe+2 = 0.5 mol pyrolusite. k*A/V = 1/time (3 cells)
-   #22 rem       time (3 cells) = 1.432e4.  1/time = 6.98e-5
-   30   Fe_t = tot("Fe(2)")
-   32   if Fe_t < 1.e-8 then goto 200
-   40   moles = 6.98e-5 * Fe_t  * (m/m0)^0.67 * time * (1 - sr_pl)
-   50   if moles > Fe_t / 2 then moles = Fe_t / 2
-   70   if moles > m then moles = m
-   90   goto 200
-   100  Mn_t = tot("Mn")
-   110  moles = 2e-3 * 6.98e-5 * (1-sr_pl) * time
-   120  if moles <= -Mn_t then moles = -Mn_t
-   200  save moles
-  -end
-END
+#  $Id: llnl.dat 4023 2010-02-09 21:02:42Z dlpark $
+#Data are from 'thermo.com.V8.R6.230' prepared by Jim Johnson at
+#Lawrence Livermore National Laboratory, in Geochemist's Workbench
+#format. Converted to Phreeqc format by Greg Anderson with help from
+#David Parkhurst. A few organic species have been omitted.  
+
+#Delta H of reaction calculated from Delta H of formations given in
+#thermo.com.V8.R6.230 (8 Mar 2000).
+
+#Note that species have various valid temperature ranges, noted in
+#the Range parameter. However, Phreeqc at present makes no use of
+#this parameter, so it is the user's responsibility to remain in the
+#valid temperature range for all the data used.
+
+#This version is relatively untested. Kindly send comments or
+#corrections to Greg Anderson at greg@geology.utoronto.ca.
+
+LLNL_AQUEOUS_MODEL_PARAMETERS
+-temperatures
+         0.0100   25.0000   60.0000  100.0000
+       150.0000  200.0000  250.0000  300.0000
+#debye huckel a (adh)
+-dh_a
+         0.4939    0.5114    0.5465    0.5995
+         0.6855    0.7994    0.9593    1.2180
+#debye huckel b (bdh)
+-dh_b
+         0.3253    0.3288    0.3346    0.3421
+         0.3525    0.3639    0.3766    0.3925
+-bdot
+         0.0374    0.0410    0.0438    0.0460
+         0.0470    0.0470    0.0340    0.0000
+#cco2   (coefficients for the Drummond (1981) polynomial)
+-co2_coefs
+        -1.0312              0.0012806
+          255.9                 0.4445
+      -0.001606
+NAMED_EXPRESSIONS
+#
+# formation of O2 from H2O 
+# 2H2O =  O2 + 4H+ + 4e-  
+#
+	Log_K_O2
+	 	log_k      -85.9951
+		-delta_H	559.543	kJ/mol	# Calculated enthalpy of reaction	O2
+#	Enthalpy of formation:	-2.9 kcal/mol
+	        -analytic   38.0229    7.99407E-03   -2.7655e+004  -1.4506e+001  199838.45
+#	Range:  0-300
+
+
+SOLUTION_MASTER_SPECIES
+
+#element species        alk     gfw_formula     element_gfw
+
+Acetate	 CH3COO-	0.0	CH3COO-		59.0252
+Ag	 Ag+		0.0	Ag		107.8682
+Ag(1)	 Ag+		0	Ag
+Ag(2)	 Ag+2   	0	Ag
+Al       Al+3           0.0     Al              26.9815
+Alkalinity HCO3-        1.0     Ca0.5(CO3)0.5   50.05
+Am	 Am+3		0.0	Am		243.0000
+Am(+2)	 Am+2		0.0	Am
+Am(+3)	 Am+3		0.0	Am
+Am(+4)	 Am+4		0.0	Am
+Am(+5)	 AmO2+		0.0	Am
+Am(+6)	 AmO2+2		0.0	Am
+Ar	 Ar		0.0	Ar		39.948
+As	 H2AsO4-	0.0	As		74.9216
+As(-3)	 AsH3		0.0	As
+As(+3)	 H2AsO3-	0.0	As
+As(+5)	 H2AsO4-	0.0	As
+Au	 Au+		0.0	Au		196.9665
+Au(+1)	 Au+		0.0	Au
+Au(+3)	 Au+3		0.0	Au
+#B        H3BO3          0.0     B               10.811
+B        B(OH)3         0.0     B               10.811
+B(3)	 B(OH)3	 	0	B
+B(-5)	 BH4-	 	0	B
+Ba       Ba+2           0.0     Ba              137.3270
+Be	 Be+2		0.0	Be		9.0122
+Br       Br-            0.0     Br              79.904
+Br(-03)	 Br3- 		0	Br
+Br(-1)	 Br-		0	Br
+Br(0)	 Br2		0	Br
+Br(1)	 BrO-		0	Br
+Br(5)	 BrO3-		0	Br
+Br(7)	 BrO4-		0	Br
+C(-4)	 CH4		0.0	CH4
+C(-3)	 C2H6		0.0	C2H6
+C(-2.667) C3H8		0	C3H8
+C(-2)	 C2H4		0.0	C2H4
+C(-1.14) C7H8	 	0	C7H8
+C(-1)	 C6H6		0	C6H6
+C(-0.667) C6H5OH	0	C6H5OH
+C(-.286) C7H6O2		0	C7H6O2
+C        HCO3-          1.0     HCO3		12.0110 
+C(+1)	 C3H7COOH	0	C3H7COOH	
+C(+2)	 CO		0	C
+C(+4)    HCO3-          1.0     HCO3
+Ca       Ca+2           0.0     Ca              40.078
+Cyanide  Cyanide-	1.0     CN		26.
+Cd       Cd+2           0.0     Cd              112.411
+Ce	 Ce+3		0.0	Ce		140.115
+Ce(+2)	 Ce+2		0.0	Ce
+Ce(+3)	 Ce+3		0.0	Ce
+Ce(+4)	 Ce+4		0.0	Ce
+Cl       Cl-            0.0     Cl              35.4527
+Cl(-1)	 Cl-		0	Cl
+Cl(1)	 ClO-		0	Cl
+Cl(3)	 ClO2-		0	Cl
+Cl(5)	 ClO3-		0	Cl
+Cl(7)	 ClO4-		0	Cl
+Co	 Co+2		0.0	Co		58.9332
+Co(+2)	 Co+2		0.0	Co
+Co(+3)	 Co+3		0.0	Co
+Cr	 CrO4-2		0.0	CrO4-2  	51.9961
+Cr(+2)	 Cr+2		0.0	Cr
+Cr(+3)	 Cr+3		0.0	Cr
+Cr(+5)	 CrO4-3		0.0	Cr
+Cr(+6)	 CrO4-2		0.0	Cr
+Cs	 Cs+		0.0	Cs		132.9054
+Cu       Cu+2           0.0     Cu              63.546
+Cu(+1)   Cu+1           0.0     Cu
+Cu(+2)   Cu+2           0.0     Cu
+Dy	 Dy+3		0.0	Dy		162.50
+Dy(+2)	 Dy+2		0.0	Dy
+Dy(+3)	 Dy+3		0.0	Dy
+E        e-             0.0     0.0             0.0
+Er	 Er+3		0.0	Er		167.26
+Er(+2)	 Er+2		0.0	Er
+Er(+3)	 Er+3		0.0	Er
+#Ethylene C2H4	        0.0     C2H4	        28.0536 
+Eu	 Eu+3		0.0	Eu		151.965
+Eu(+2)	 Eu+2		0.0	Eu
+Eu(+3)	 Eu+3		0.0	Eu
+F        F-             0.0     F               18.9984
+Fe       Fe+2           0.0     Fe              55.847
+Fe(+2)   Fe+2           0.0     Fe
+Fe(+3)   Fe+3           -2.0    Fe
+Ga	 Ga+3		0.0	Ga		69.723
+Gd	 Gd+3		0.0	Gd		157.25
+Gd(+2)	 Gd+2		0.0	Gd
+Gd(+3)	 Gd+3		0.0	Gd
+H        H+             -1.     H               1.0079
+H(0)     H2             0.0     H
+H(+1)    H+             -1.     0.0
+He	 He		0.0	He		4.0026
+He(0)	 He		0.0	He
+Hf	 Hf+4		0.0	Hf		178.49
+Hg	 Hg+2		0.0	Hg		200.59
+Hg(+1)	 Hg2+2		0.0	Hg
+Hg(+2)	 Hg+2		0.0	Hg
+Ho	 Ho+3		0.0	Ho		164.9303
+Ho(+2)	 Ho+2		0.0	Ho
+Ho(+3)	 Ho+3		0.0	Ho
+I	 I-		0.0	I		126.9045
+I(-03)   I3-		0	I
+I(-1)	 I-		0.0	I
+I(+1)	 IO-		0.0	I
+I(+5)	 IO3-		0.0	I
+I(+7)	 IO4-		0.0	I
+In	 In+3		0.0	In		114.82
+K        K+             0.0     K               39.0983
+Kr	 Kr		0.0	Kr		83.80
+Kr(0)	 Kr		0.0	Kr
+La	 La+3		0.0	La		138.9055
+La(2)	 La+2		0	La
+La(3)	 La+3		0	La
+Li       Li+            0.0     Li              6.9410
+Lu	 Lu+3		0.0	Lu		174.967
+Mg       Mg+2           0.0     Mg              24.305
+Mn       Mn+2           0.0     Mn              54.938
+Mn(+2)   Mn+2           0.0     Mn
+Mn(+3)   Mn+3           0.0     Mn
+Mn(+6)   MnO4-2		0	Mn
+Mn(+7)   MnO4-		0	Mn
+Mo	 MoO4-2		0.0	Mo		95.94
+N        NH3            1.0     N               14.0067
+N(-3)    NH3            1.0     N
+N(-03)   N3-		0.0	N
+N(0)     N2             0.0     N
+N(+3)    NO2-           0.0     N
+N(+5)    NO3-           0.0     N
+Na       Na+            0.0     Na              22.9898
+Nd	 Nd+3		0.0	Nd		144.24
+Nd(+2)	 Nd+2		0.0	Nd
+Nd(+3)	 Nd+3		0.0	Nd
+Ne	 Ne		0.0	Ne		20.1797
+#Ne(0)	 Ne		0.0	Ne
+Ni	 Ni+2		0.0	Ni		58.69
+Np	 Np+4		0.0	Np		237.048
+Np(+3)	 Np+3		0.0	Np
+Np(+4)	 Np+4		0.0	Np
+Np(+5)	 NpO2+		0.0	Np
+Np(+6)	 NpO2+2		0.0	Np
+O        H2O            0.0     O               15.994
+O(-2)    H2O            0.0     0.0
+O(0)     O2             0.0     O
+O_phthalate O_phthalate-2 0 1 1
+P        HPO4-2         2.0     P               30.9738
+P(-3)	 PH4+		0	P
+P(5)     HPO4-2         2.0     P
+Pb       Pb+2           0.0     Pb              207.20 
+Pb(+2)	 Pb+2		0.0	Pb
+Pb(+4)	 Pb+4		0.0	Pb
+Pd	 Pd+2		0.0	Pd		106.42
+Pm	 Pm+3		0.0	Pm		147.00
+Pm(+2)	 Pm+2		0.0	Pm
+Pm(+3)	 Pm+3		0.0	Pm
+Pr	 Pr+3		0.0	Pr		140.9076
+Pr(+2)	 Pr+2		0.0	Pr
+Pr(+3)	 Pr+3		0.0	Pr
+Pu	 Pu+4		0.0	Pu		244.00
+Pu(+3)	 Pu+3		0.0	Pu
+Pu(+4)	 Pu+4		0.0	Pu
+Pu(+5)	 PuO2+		0.0	Pu
+Pu(+6)	 PuO2+2		0.0	Pu
+Ra	 Ra+2		0.0	Ra		226.025
+Rb	 Rb+		0.0	Rb		85.4678
+Re	 ReO4-		0.0	Re		186.207
+Rn	 Rn		0.0	Rn		222.00
+Ru	 RuO4-2		0.0	Ru		101.07
+Ru(+2)	 Ru+2		0.0	Ru
+Ru(+3)	 Ru+3		0.0	Ru
+Ru(+4)	 Ru(OH)2+2	0.0	Ru
+Ru(+6)	 RuO4-2		0.0	Ru
+Ru(+7)	 RuO4-		0.0	Ru
+Ru(+8)	 RuO4		0.0	Ru
+S	 SO4-2          0.0     SO4             32.066
+S(-2)	 HS-            1.0     S
+S(+2)	 S2O3-2		0.0	S
+S(+3)	 S2O4-2		0.0	S
+S(+4)	 SO3-2		0.0	S
+S(+5)	 S2O5-2		0.0	S
+S(+6)	 SO4-2          0.0     SO4
+S(+7)	 S2O8-2		0.0	S
+S(+8)	 HSO5-		0.0	S
+Sb	 Sb(OH)3	0.0	Sb		121.75
+Sc	 Sc+3		0.0	Sc		44.9559
+Se	 SeO3-2		0.0	Se		78.96
+Se(-2)	 HSe-		0.0	Se
+Se(+4)	 SeO3-2		0.0	Se
+Se(+6)	 SeO4-2		0.0	Se
+Si       SiO2           0.0     SiO2            28.0855
+Sm	 Sm+3		0.0	Sm		150.36
+Sm(+2)	 Sm+2		0.0	Sm
+Sm(+3)	 Sm+3		0.0	Sm
+Sn	 Sn+2		0.0	Sn		118.71
+Sn(+2)	 Sn+2		0.0	Sn
+Sn(+4)	 Sn+4		0.0	Sn
+Sr       Sr+2           0.0     Sr              87.62
+Tb	 Tb+3		0.0	Tb		158.9253
+Tb(+2)	 Tb+2		0.0	Tb
+Tb(+3)	 Tb+3		0.0	Tb
+Tc	 TcO4-		0.0	Tc		98.00
+Tc(+3)	 Tc+3		0.0	Tc
+Tc(+4)	 TcO+2		0.0	Tc
+Tc(+5)	 TcO4-3		0.0	Tc
+Tc(+6)	 TcO4-2		0.0	Tc
+Tc(+7)	 TcO4-		0.0	Tc
+Thiocyanate Thiocyanate- 0.0    SCN             58.
+Th	 Th+4		0.0	Th		232.0381
+Ti	 Ti(OH)4	0.0	Ti		47.88
+Tl	 Tl+		0.0	Tl		204.3833
+Tl(+1)	 Tl+		0.0	Tl
+Tl(+3)	 Tl+3		0.0	Tl
+Tm	 Tm+3		0.0	Tm		168.9342
+Tm(+2)	 Tm+2		0.0	Tm
+Tm(+3)	 Tm+3		0.0	Tm
+U	 UO2+2		0.0	U		238.0289
+U(+3)	 U+3		0.0	U
+U(+4)	 U+4		0.0	U
+U(+5)	 UO2+		0.0	U
+U(+6)	 UO2+2		0.0	U
+V	 VO+2		0.0	V		50.9415
+V(+3)	 V+3		0.0	V
+V(+4)	 VO+2		0.0	V
+V(+5)	 VO2+		0.0	V
+W	 WO4-2		0.0	W		183.85
+Xe	 Xe		0.0	Xe		131.29
+Xe(0)	 Xe		0.0	Xe
+Y	 Y+3		0.0	Y		88.9059
+Yb	 Yb+3		0.0	Yb		173.04
+Yb(+2)	 Yb+2		0.0	Yb
+Yb(+3)	 Yb+3		0.0	Yb
+Zn       Zn+2           0.0     Zn              65.39
+Zr	 Zr(OH)2+2	0.0	Zr		91.224
+
+SOLUTION_SPECIES
+
+#HAcetate =  HAcetate 
+#	-llnl_gamma	3.0000	
+#	log_k 0
+#	-delta_H	0	kJ/mol	# Calculated enthalpy of reaction	HAcetate
+#	Enthalpy of formation:	-116.1 kcal/mol
+CH3COO- = CH3COO-
+	-llnl_gamma	3.0000	
+	log_k 0
+	-delta_H	0	kJ/mol	# Calculated enthalpy of reaction	CH3COO-
+#	Enthalpy of formation:	-116.374 kcal/mol
+Ag+ =  Ag+ 
+	-llnl_gamma	2.5000	
+	log_k 0
+	-delta_H	0	kJ/mol	# Calculated enthalpy of reaction	Ag+
+#	Enthalpy of formation:	25.275 kcal/mol
+Al+3 =  Al+3 
+	-llnl_gamma	9.0000	
+	log_k 0
+	-delta_H	0	kJ/mol	# Calculated enthalpy of reaction	Al+3
+#	Enthalpy of formation:	-128.681 kcal/mol
+Am+3 =  Am+3 
+	-llnl_gamma	5.0000	
+	log_k 0
+	-delta_H	0	kJ/mol	# Calculated enthalpy of reaction	Am+3
+#	Enthalpy of formation:	-616.7 kJ/mol
+Ar =  Ar 
+	-llnl_gamma	3.0000	
+	log_k 0
+	-delta_H	0	kJ/mol	# Calculated enthalpy of reaction	Ar
+#	Enthalpy of formation:	-2.87 kcal/mol
+Au+ =  Au+ 
+	-llnl_gamma	4.0000	
+	log_k 0
+	-delta_H	0	kJ/mol	# Calculated enthalpy of reaction	Au+
+#	Enthalpy of formation:	47.58 kcal/mol
+B(OH)3 =  B(OH)3 
+	-llnl_gamma	3.0000	
+	log_k 0
+	-delta_H	0	kJ/mol	# Calculated enthalpy of reaction	B(OH)3
+#	Enthalpy of formation:	-256.82 kcal/mol
+Ba+2 =  Ba+2 
+	-llnl_gamma	5.0000	
+	log_k 0
+	-delta_H	0	kJ/mol	# Calculated enthalpy of reaction	Ba+2
+#	Enthalpy of formation:	-128.5 kcal/mol
+Be+2 =  Be+2 
+	-llnl_gamma	8.0000	
+	log_k 0
+	-delta_H	0	kJ/mol	# Calculated enthalpy of reaction	Be+2
+#	Enthalpy of formation:	-91.5 kcal/mol
+Br- =  Br- 
+	-llnl_gamma	3.0000	
+	log_k 0
+	-delta_H	0	kJ/mol	# Calculated enthalpy of reaction	Br-
+#	Enthalpy of formation:	-29.04 kcal/mol
+Ca+2 =  Ca+2 
+	-llnl_gamma	6.0000	
+	log_k 0
+	-delta_H	0	kJ/mol	# Calculated enthalpy of reaction	Ca+2
+#	Enthalpy of formation:	-129.8 kcal/mol
+Cd+2 =  Cd+2 
+	-llnl_gamma	5.0000	
+	log_k 0
+	-delta_H	0	kJ/mol	# Calculated enthalpy of reaction	Cd+2
+#	Enthalpy of formation:	-18.14 kcal/mol
+Ce+3 =  Ce+3 
+	-llnl_gamma	9.0000	
+	log_k 0
+	-delta_H	0	kJ/mol	# Calculated enthalpy of reaction	Ce+3
+#	Enthalpy of formation:	-167.4 kcal/mol
+Cl- =  Cl- 
+	-llnl_gamma	3.0000	
+	log_k 0
+	-delta_H	0	kJ/mol	# Calculated enthalpy of reaction	Cl-
+#	Enthalpy of formation:	-39.933 kcal/mol
+Co+2 =  Co+2 
+	-llnl_gamma	6.0000	
+	log_k 0
+	-delta_H	0	kJ/mol	# Calculated enthalpy of reaction	Co+2
+#	Enthalpy of formation:	-13.9 kcal/mol
+CrO4-2 =  CrO4-2 
+	-llnl_gamma	4.0000	
+	log_k 0
+	-delta_H	0	kJ/mol	# Calculated enthalpy of reaction	CrO4-2
+#	Enthalpy of formation:	-210.6 kcal/mol
+Cs+ =  Cs+ 
+	-llnl_gamma	2.5000	
+	log_k 0
+	-delta_H	0	kJ/mol	# Calculated enthalpy of reaction	Cs+
+#	Enthalpy of formation:	-61.67 kcal/mol
+Cu+2 =  Cu+2 
+	-llnl_gamma	6.0000	
+	log_k 0
+	-delta_H	0	kJ/mol	# Calculated enthalpy of reaction	Cu+2
+#	Enthalpy of formation:	15.7 kcal/mol
+Dy+3 =  Dy+3 
+	-llnl_gamma	5.0000	
+	log_k 0
+	-delta_H	0	kJ/mol	# Calculated enthalpy of reaction	Dy+3
+#	Enthalpy of formation:	-166.5 kcal/mol
+e- =  e- 
+	log_k 0
+	-delta_H	0	kJ/mol	# Calculated enthalpy of reaction	e-
+#	Enthalpy of formation:	-0 kJ/mol
+Er+3 =  Er+3 
+	-llnl_gamma	5.0000	
+	log_k 0
+	-delta_H	0	kJ/mol	# Calculated enthalpy of reaction	Er+3
+#	Enthalpy of formation:	-168.5 kcal/mol
+#Ethylene =  Ethylene 
+#	-llnl_gamma	3.0000	
+#	log_k 0
+#	-delta_H	0	kJ/mol	# Calculated enthalpy of reaction	Ethylene
+#	Enthalpy of formation:	8.57 kcal/mol
+Eu+3 =  Eu+3 
+	-llnl_gamma	5.0000	
+	log_k 0
+	-delta_H	0	kJ/mol	# Calculated enthalpy of reaction	Eu+3
+#	Enthalpy of formation:	-144.7 kcal/mol
+F- =  F- 
+	-llnl_gamma	3.5000	
+	log_k 0
+	-delta_H	0	kJ/mol	# Calculated enthalpy of reaction	F-
+#	Enthalpy of formation:	-80.15 kcal/mol
+Fe+2 =  Fe+2 
+	-llnl_gamma	6.0000	
+	log_k 0
+	-delta_H	0	kJ/mol	# Calculated enthalpy of reaction	Fe+2
+#	Enthalpy of formation:	-22.05 kcal/mol
+Ga+3 =  Ga+3 
+	-llnl_gamma	5.0000	
+	log_k 0
+	-delta_H	0	kJ/mol	# Calculated enthalpy of reaction	Ga+3
+#	Enthalpy of formation:	-50.6 kcal/mol
+Gd+3 =  Gd+3 
+	-llnl_gamma	5.0000	
+	log_k 0
+	-delta_H	0	kJ/mol	# Calculated enthalpy of reaction	Gd+3
+#	Enthalpy of formation:	-164.2 kcal/mol
+H+ =  H+ 
+	-llnl_gamma	9.0000	
+	log_k 0
+	-delta_H	0	kJ/mol	# Calculated enthalpy of reaction	H+
+#	Enthalpy of formation:	-0 kJ/mol
+He =  He 
+	-llnl_gamma	3.0000	
+	log_k 0
+	-delta_H	0	kJ/mol	# Calculated enthalpy of reaction	He
+#	Enthalpy of formation:	-0.15 kcal/mol
+H2AsO4- =  H2AsO4- 
+	-llnl_gamma	4.0000	
+	log_k 0
+	-delta_H	0	kJ/mol	# Calculated enthalpy of reaction	H2AsO4-
+#	Enthalpy of formation:	-217.39 kcal/mol
+HCO3- =  HCO3- 
+	-llnl_gamma	4.0000	
+	log_k 0
+	-delta_H	0	kJ/mol	# Calculated enthalpy of reaction	HCO3-
+#	Enthalpy of formation:	-164.898 kcal/mol
+HPO4-2 =  HPO4-2 
+	-llnl_gamma	4.0000	
+	log_k 0
+	-delta_H	0	kJ/mol	# Calculated enthalpy of reaction	HPO4-2
+#	Enthalpy of formation:	-308.815 kcal/mol
+Hf+4 =  Hf+4 
+	log_k 0
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Hf+4
+#	Enthalpy of formation:	-0 kcal/mol
+Hg+2 =  Hg+2 
+	-llnl_gamma	5.0000	
+	log_k 0
+	-delta_H	0	kJ/mol	# Calculated enthalpy of reaction	Hg+2
+#	Enthalpy of formation:	40.67 kcal/mol
+Ho+3 =  Ho+3 
+	-llnl_gamma	5.0000	
+	log_k 0
+	-delta_H	0	kJ/mol	# Calculated enthalpy of reaction	Ho+3
+#	Enthalpy of formation:	-169 kcal/mol
+I- =  I- 
+	-llnl_gamma	3.0000	
+	log_k 0
+	-delta_H	0	kJ/mol	# Calculated enthalpy of reaction	I-
+#	Enthalpy of formation:	-13.6 kcal/mol
+In+3 =  In+3 
+	-llnl_gamma	9.0000	
+	log_k 0
+	-delta_H	0	kJ/mol	# Calculated enthalpy of reaction	In+3
+#	Enthalpy of formation:	-25 kcal/mol
+K+ =  K+ 
+	-llnl_gamma	3.0000	
+	log_k 0
+	-delta_H	0	kJ/mol	# Calculated enthalpy of reaction	K+
+#	Enthalpy of formation:	-60.27 kcal/mol
+Kr =  Kr 
+	-llnl_gamma	3.0000	
+	log_k 0
+	-delta_H	0	kJ/mol	# Calculated enthalpy of reaction	Kr
+#	Enthalpy of formation:	-3.65 kcal/mol
+La+3 =  La+3 
+	-llnl_gamma	9.0000	
+	log_k 0
+	-delta_H	0	kJ/mol	# Calculated enthalpy of reaction	La+3
+#	Enthalpy of formation:	-169.6 kcal/mol
+Li+ =  Li+ 
+	-llnl_gamma	6.0000	
+	log_k 0
+	-delta_H	0	kJ/mol	# Calculated enthalpy of reaction	Li+
+#	Enthalpy of formation:	-66.552 kcal/mol
+Lu+3 =  Lu+3 
+	-llnl_gamma	5.0000	
+	log_k 0
+	-delta_H	0	kJ/mol	# Calculated enthalpy of reaction	Lu+3
+#	Enthalpy of formation:	-167.9 kcal/mol
+Mg+2 =  Mg+2 
+	-llnl_gamma	8.0000	
+	log_k 0
+	-delta_H	0	kJ/mol	# Calculated enthalpy of reaction	Mg+2
+#	Enthalpy of formation:	-111.367 kcal/mol
+Mn+2 =  Mn+2 
+	-llnl_gamma	6.0000	
+	log_k 0
+	-delta_H	0	kJ/mol	# Calculated enthalpy of reaction	Mn+2
+#	Enthalpy of formation:	-52.724 kcal/mol
+MoO4-2 =  MoO4-2 
+	-llnl_gamma	4.5000	
+	log_k 0
+	-delta_H	0	kJ/mol	# Calculated enthalpy of reaction	MoO4-2
+#	Enthalpy of formation:	-238.5 kcal/mol
+NH3 =  NH3 
+	-llnl_gamma	3.0000	
+	log_k 0
+	-delta_H	0	kJ/mol	# Calculated enthalpy of reaction	NH3
+#	Enthalpy of formation:	-19.44 kcal/mol
+Na+ =  Na+ 
+	-llnl_gamma	4.0000	
+	log_k 0
+	-delta_H	0	kJ/mol	# Calculated enthalpy of reaction	Na+
+#	Enthalpy of formation:	-57.433 kcal/mol
+Nd+3 =  Nd+3 
+	-llnl_gamma	9.0000	
+	log_k 0
+	-delta_H	0	kJ/mol	# Calculated enthalpy of reaction	Nd+3
+#	Enthalpy of formation:	-166.5 kcal/mol
+Ne =  Ne 
+	-llnl_gamma	3.0000	
+	log_k 0
+	-delta_H	0	kJ/mol	# Calculated enthalpy of reaction	Ne
+#	Enthalpy of formation:	-0.87 kcal/mol
+Ni+2 =  Ni+2 
+	-llnl_gamma	6.0000	
+	log_k 0
+	-delta_H	0	kJ/mol	# Calculated enthalpy of reaction	Ni+2
+#	Enthalpy of formation:	-12.9 kcal/mol
+Np+4 =  Np+4 
+	-llnl_gamma	5.5000	
+	log_k 0
+	-delta_H	0	kJ/mol	# Calculated enthalpy of reaction	Np+4
+#	Enthalpy of formation:	-556.001 kJ/mol
+H2O =  H2O 
+	-llnl_gamma	3.0000	
+        log_k   0
+	-delta_H	0	kJ/mol	# Calculated enthalpy of reaction	H2O
+#	Enthalpy of formation:	-68.317 kcal/mol
+O_phthalate-2 =  O_phthalate-2 
+	-llnl_gamma	4.0000	
+	log_k 0
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	O_phthalate-2
+#	Enthalpy of formation:	-0 kcal/mol
+Pb+2 =  Pb+2 
+	-llnl_gamma	4.5000	
+	log_k 0
+	-delta_H	0	kJ/mol	# Calculated enthalpy of reaction	Pb+2
+#	Enthalpy of formation:	0.22 kcal/mol
+Pd+2 =  Pd+2 
+	-llnl_gamma	4.5000	
+	log_k 0
+	-delta_H	0	kJ/mol	# Calculated enthalpy of reaction	Pd+2
+#	Enthalpy of formation:	42.08 kcal/mol
+Pm+3 =  Pm+3 
+	log_k 0
+	-delta_H	0	kJ/mol	# Calculated enthalpy of reaction	Pm+3
+#	Enthalpy of formation:	-688 kJ/mol
+Pr+3 =  Pr+3 
+	-llnl_gamma	9.0000	
+	log_k 0
+	-delta_H	0	kJ/mol	# Calculated enthalpy of reaction	Pr+3
+#	Enthalpy of formation:	-168.8 kcal/mol
+Pu+4 =  Pu+4 
+	-llnl_gamma	5.5000	
+	log_k 0
+	-delta_H	0	kJ/mol	# Calculated enthalpy of reaction	Pu+4
+#	Enthalpy of formation:	-535.893 kJ/mol
+Ra+2 =  Ra+2 
+	-llnl_gamma	5.0000	
+	log_k 0
+	-delta_H	0	kJ/mol	# Calculated enthalpy of reaction	Ra+2
+#	Enthalpy of formation:	-126.1 kcal/mol
+Rb+ =  Rb+ 
+	-llnl_gamma	2.5000	
+	log_k 0
+	-delta_H	0	kJ/mol	# Calculated enthalpy of reaction	Rb+
+#	Enthalpy of formation:	-60.02 kcal/mol
+ReO4- =  ReO4- 
+	-llnl_gamma	4.0000	
+	log_k 0
+	-delta_H	0	kJ/mol	# Calculated enthalpy of reaction	ReO4-
+#	Enthalpy of formation:	-188.2 kcal/mol
+Rn =  Rn 
+	-llnl_gamma	3.0000	
+	log_k 0
+	-delta_H	0	kJ/mol	# Calculated enthalpy of reaction	Rn
+#	Enthalpy of formation:	-5 kcal/mol
+RuO4-2 =  RuO4-2 
+	-llnl_gamma	4.0000	
+	log_k 0
+	-delta_H	0	kJ/mol	# Calculated enthalpy of reaction	RuO4-2
+#	Enthalpy of formation:	-457.075 kJ/mol
+SO4-2 =  SO4-2 
+	-llnl_gamma	4.0000	
+	log_k 0
+	-delta_H	0	kJ/mol	# Calculated enthalpy of reaction	SO4-2
+#	Enthalpy of formation:	-217.4 kcal/mol
+Sb(OH)3 =  Sb(OH)3 
+	-llnl_gamma	3.0000	
+	log_k 0
+	-delta_H	0	kJ/mol	# Calculated enthalpy of reaction	Sb(OH)3
+#	Enthalpy of formation:	-773.789 kJ/mol
+Sc+3 =  Sc+3 
+	-llnl_gamma	9.0000	
+	log_k 0
+	-delta_H	0	kJ/mol	# Calculated enthalpy of reaction	Sc+3
+#	Enthalpy of formation:	-146.8 kcal/mol
+SeO3-2 =  SeO3-2 
+	-llnl_gamma	4.0000	
+	log_k 0
+	-delta_H	0	kJ/mol	# Calculated enthalpy of reaction	SeO3-2
+#	Enthalpy of formation:	-121.7 kcal/mol
+SiO2 =  SiO2 
+	-llnl_gamma	3.0000	
+	log_k 0
+	-delta_H	0	kJ/mol	# Calculated enthalpy of reaction	SiO2
+#	Enthalpy of formation:	-209.775 kcal/mol
+Sm+3 =  Sm+3 
+	-llnl_gamma	9.0000	
+	log_k 0
+	-delta_H	0	kJ/mol	# Calculated enthalpy of reaction	Sm+3
+#	Enthalpy of formation:	-165.2 kcal/mol
+Sn+2 =  Sn+2 
+	-llnl_gamma	6.0000	
+	log_k 0
+	-delta_H	0	kJ/mol	# Calculated enthalpy of reaction	Sn+2
+#	Enthalpy of formation:	-2.1 kcal/mol
+Sr+2 =  Sr+2 
+	-llnl_gamma	5.0000	
+	log_k 0
+	-delta_H	0	kJ/mol	# Calculated enthalpy of reaction	Sr+2
+#	Enthalpy of formation:	-131.67 kcal/mol
+Tb+3 =  Tb+3 
+	-llnl_gamma	5.0000	
+	log_k 0
+	-delta_H	0	kJ/mol	# Calculated enthalpy of reaction	Tb+3
+#	Enthalpy of formation:	-166.9 kcal/mol
+TcO4- =  TcO4- 
+	-llnl_gamma	4.0000	
+	log_k 0
+	-delta_H	0	kJ/mol	# Calculated enthalpy of reaction	TcO4-
+#	Enthalpy of formation:	-716.269 kJ/mol
+Th+4 =  Th+4 
+	-llnl_gamma	11.0000	
+	log_k 0
+	-delta_H	0	kJ/mol	# Calculated enthalpy of reaction	Th+4
+#	Enthalpy of formation:	-183.8 kcal/mol
+Ti(OH)4 =  Ti(OH)4 
+	-llnl_gamma	3.0000	
+	log_k 0
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Ti(OH)4
+#	Enthalpy of formation:	-0 kcal/mol
+Tl+ =  Tl+ 
+	-llnl_gamma	2.5000	
+	log_k 0
+	-delta_H	0	kJ/mol	# Calculated enthalpy of reaction	Tl+
+#	Enthalpy of formation:	1.28 kcal/mol
+Tm+3 =  Tm+3 
+	-llnl_gamma	5.0000	
+	log_k 0
+	-delta_H	0	kJ/mol	# Calculated enthalpy of reaction	Tm+3
+#	Enthalpy of formation:	-168.5 kcal/mol
+UO2+2 =  UO2+2 
+	-llnl_gamma	4.5000	
+	log_k 0
+	-delta_H	0	kJ/mol	# Calculated enthalpy of reaction	UO2+2
+#	Enthalpy of formation:	-1019 kJ/mol
+VO+2 =  VO+2 
+	-llnl_gamma	4.5000	
+	log_k 0
+	-delta_H	0	kJ/mol	# Calculated enthalpy of reaction	VO+2
+#	Enthalpy of formation:	-116.3 kcal/mol
+WO4-2 =  WO4-2 
+	-llnl_gamma	5.0000	
+	log_k 0
+	-delta_H	0	kJ/mol	# Calculated enthalpy of reaction	WO4-2
+#	Enthalpy of formation:	-257.1 kcal/mol
+Xe =  Xe 
+	-llnl_gamma	3.0000	
+	log_k 0
+	-delta_H	0	kJ/mol	# Calculated enthalpy of reaction	Xe
+#	Enthalpy of formation:	-4.51 kcal/mol
+Y+3 =  Y+3 
+	-llnl_gamma	9.0000	
+	log_k 0
+	-delta_H	0	kJ/mol	# Calculated enthalpy of reaction	Y+3
+#	Enthalpy of formation:	-170.9 kcal/mol
+Yb+3 =  Yb+3 
+	-llnl_gamma	5.0000	
+	log_k 0
+	-delta_H	0	kJ/mol	# Calculated enthalpy of reaction	Yb+3
+#	Enthalpy of formation:	-160.3 kcal/mol
+Zn+2 =  Zn+2 
+	-llnl_gamma	6.0000	
+	log_k 0
+	-delta_H	0	kJ/mol	# Calculated enthalpy of reaction	Zn+2
+#	Enthalpy of formation:	-36.66 kcal/mol
+Zr(OH)2+2 =  Zr(OH)2+2 
+	-llnl_gamma	4.5000	
+	log_k 0
+	-delta_H	0	kJ/mol	# Calculated enthalpy of reaction	Zr(OH)2+2
+#	Enthalpy of formation:	-260.717 kcal/mol
+
+2H2O =  O2 + 4H+ + 4e-  
+	-CO2_llnl_gamma
+ 	log_k      -85.9951
+	-delta_H	559.543	kJ/mol	# Calculated enthalpy of reaction	O2
+#	Enthalpy of formation:	-2.9 kcal/mol
+        -analytic   38.0229    7.99407E-03   -2.7655e+004  -1.4506e+001  199838.45
+#       -Range:  0-300
+
+ 1.0000 SO4-- + 1.0000 H+  =  HS- +2.0000 O2  
+        -llnl_gamma           3.5    
+        log_k           -138.3169
+	-delta_H	869.226	kJ/mol	# Calculated enthalpy of reaction	HS-
+#	Enthalpy of formation:	-3.85 kcal/mol
+        -analytic 2.6251e+001 3.9525e-002 -4.5443e+004 -1.1107e+001 3.1843e+005
+#       -Range:  0-300
+
+ .5000 O2 + 2.0000 HS-  = S2--  + H2O
+#2 HS- = S2-- +2 H+ + 2e-
+        -llnl_gamma           4.0    
+        log_k           33.2673
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	S2-2
+#	Enthalpy of formation:	-0 kcal/mol
+        -analytic 0.21730E+02   -0.12307E-02    0.10098E+05   -0.88813E+01    0.15757E+03
+	-mass_balance	S(-2)2
+#       -Range:  0-300
+#	-add_logk	Log_K_O2	0.5
+
+2.0000 H+  + 2.0000 SO3--  = S2O3--  + O2  + H2O
+        -llnl_gamma           4.0    
+        log_k           -40.2906
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	S2O3-2
+#	Enthalpy of formation:	-0 kcal/mol
+        -analytic  0.77679E+02    0.65761E-01   -0.15438E+05   -0.34651E+02   -0.24092E+03
+#       -Range:  0-300
+
+ 1.0000 H+ + 1.0000 Ag+ + 0.2500 O2  =  Ag++ +0.5000 H2O 
+        -llnl_gamma           4.5    
+        log_k           -12.1244
+	-delta_H	22.9764	kJ/mol	# Calculated enthalpy of reaction	Ag+2
+#	Enthalpy of formation:	64.2 kcal/mol
+        -analytic -4.7312e+001 -1.5239e-002 -4.1954e+002 1.6622e+001 -6.5328e+000
+#       -Range:  0-300
+
+ 1.0000 Am+++ + 0.5000 H2O  =  Am++ +1.0000 H+ +0.2500 O2 
+        -llnl_gamma           4.5    
+        log_k           -60.3792
+	-delta_H	401.953	kJ/mol	# Calculated enthalpy of reaction	Am+2
+#	Enthalpy of formation:	-354.633 kJ/mol
+        -analytic 1.4922e+001 3.5993e-003 -2.0987e+004 -2.4146e+000 -3.2749e+002
+#       -Range:  0-300
+
+ 1.0000 H+ + 1.0000 Am+++ + 0.2500 O2  =  Am++++ +0.5000 H2O 
+        -llnl_gamma           5.5    
+        log_k           -22.7073
+	-delta_H	70.8142	kJ/mol	# Calculated enthalpy of reaction	Am+4
+#	Enthalpy of formation:	-406 kJ/mol
+        -analytic -1.7460e+001 -2.2336e-003 -3.5139e+003 2.9102e+000 -5.4826e+001
+#       -Range:  0-300
+
+ 1.0000 H2O + 1.0000 Am+++ + 0.5000 O2  =  AmO2+ +2.0000 H+ 
+        -llnl_gamma           4.0    
+        log_k           -15.384
+	-delta_H	104.345	kJ/mol	# Calculated enthalpy of reaction	AmO2+
+#	Enthalpy of formation:	-804.26 kJ/mol
+        -analytic 1.4110e+001 6.9728e-003 -4.2098e+003 -6.0936e+000 -2.1192e+005
+#       -Range:  0-300
+
+ 1.0000 Am+++ + 0.7500 O2 + 0.5000 H2O  =  AmO2++ +1.0000 H+ 
+        -llnl_gamma           4.5    
+        log_k           -20.862
+	-delta_H	117.959	kJ/mol	# Calculated enthalpy of reaction	AmO2+2
+#	Enthalpy of formation:	-650.76 kJ/mol
+        -analytic 5.7163e+001 4.0278e-003 -8.4633e+003 -2.0550e+001 -1.3208e+002
+#       -Range:  0-300
+
+ 1.0000 H2AsO4- + 1.0000 H+  =  AsH3 +2.0000 O2  
+        -llnl_gamma           3.0    
+        log_k           -155.1907
+	-delta_H	931.183	kJ/mol	# Calculated enthalpy of reaction	AsH3
+#	Enthalpy of formation:	10.968 kcal/mol
+        -analytic 2.8310e+002 9.6961e-002 -5.4830e+004 -1.1449e+002 -9.3119e+002
+#       -Range:  0-200
+
+ 2.0000 H+ + 1.0000 Au+ + 0.5000 O2  =  Au+++ +1.0000 H2O 
+        -llnl_gamma           5.0    
+        log_k           -4.3506
+	-delta_H	-73.2911	kJ/mol	# Calculated enthalpy of reaction	Au+3
+#	Enthalpy of formation:	96.93 kcal/mol
+        -analytic -6.8661e+001 -2.6838e-002 4.4549e+003 2.3178e+001 6.9534e+001
+#       -Range:  0-300
+
+ 1.0000 H2O + 1.0000 B(OH)3  =  BH4- +2.0000 O2 +1.0000 H+ 
+        -llnl_gamma           4.0    
+        log_k           -237.1028
+	-delta_H	1384.24	kJ/mol	# Calculated enthalpy of reaction	BH4-
+#	Enthalpy of formation:	48.131 kJ/mol
+        -analytic -7.4930e+001 -7.2794e-003 -6.9168e+004 2.9105e+001 -1.0793e+003
+#       -Range:  0-300
+
+ 3.0000 Br- + 2.0000 H+ + 0.5000 O2  =  Br3- +1.0000 H2O 
+        -llnl_gamma           4.0    
+        log_k           +7.0696
+	-delta_H	-45.6767	kJ/mol	# Calculated enthalpy of reaction	Br3-
+#	Enthalpy of formation:	-31.17 kcal/mol
+        -analytic 1.4899e+002 6.4017e-002 -3.3831e+002 -6.4596e+001 -5.3232e+000
+#       -Range:  0-300
+
+ 1.0000 Br- + 0.5000 O2  =  BrO-   
+        -llnl_gamma           4.0    
+        log_k           -10.9167
+	-delta_H	33.4302	kJ/mol	# Calculated enthalpy of reaction	BrO-
+#	Enthalpy of formation:	-22.5 kcal/mol
+        -analytic 5.4335e+001 1.9509e-003 -4.2860e+003 -2.0799e+001 -6.6896e+001
+#       -Range:  0-300
+
+ 1.5000 O2 + 1.0000 Br-  =  BrO3-   
+        -llnl_gamma           3.5    
+        log_k           -17.1443
+	-delta_H	72.6342	kJ/mol	# Calculated enthalpy of reaction	BrO3-
+#	Enthalpy of formation:	-16.03 kcal/mol
+        -analytic 3.7156e+001 -4.7855e-003 -4.6208e+003 -1.4136e+001 -2.1385e+005
+#       -Range:  0-300
+
+ 2.0000 O2 + 1.0000 Br-  =  BrO4-   
+        -llnl_gamma           4.0    
+        log_k           -33.104
+	-delta_H	158.741	kJ/mol	# Calculated enthalpy of reaction	BrO4-
+#	Enthalpy of formation:	3.1 kcal/mol
+        -analytic 8.1393e+001 -2.3409e-003 -1.2290e+004 -2.9336e+001 -1.9180e+002
+#       -Range:  0-300
+
+#  1.0000 NH3 + 1.0000 HCO3-  =  CN- +2.0000 H2O +0.5000 O2 
+#         -llnl_gamma           3.0    
+#         log_k           -56.0505
+# 	-delta_H	344.151	kJ/mol	# Calculated enthalpy of reaction	CN-
+# #	Enthalpy of formation:	36 kcal/mol
+#         -analytic -1.1174e+001 3.8167e-003 -1.7063e+004 4.5349e+000 -2.6625e+002
+# #       -Range:  0-300
+
+Cyanide- = Cyanide-
+	log_k  0
+
+ H+  + HCO3-  + H2O  = CH4 + 2.0000 O2
+        -llnl_gamma           3.0    
+        log_k            -144.1412
+	-delta_H	863.599	kJ/mol	# Calculated enthalpy of reaction	CH4
+#	Enthalpy of formation:	-21.01 kcal/mol
+	-analytic    -0.41698E+02    0.36584E-01   -0.40675E+05    0.93479E+01   -0.63468E+03
+#       -Range:  0-300
+
+ 2.0000 H+  + 2.0000 HCO3-  + H2O  = C2H6  + 3.5000 O2
+        -llnl_gamma           3.0    
+        log_k            -228.6072
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	C2H6
+#	Enthalpy of formation:	-0 kcal/mol
+        -analytic    0.10777E+02    0.72105E-01   -0.67489E+05   -0.13915E+02   -0.10531E+04
+#       -Range:  0-300
+
+ 2.000 H+  + 2.0000 HCO3-  = C2H4 + 3.0000 O2
+        -llnl_gamma           3.0    
+        log_k            -254.5034
+	-delta_H	1446.6	kJ/mol	# Calculated enthalpy of reaction	C2H4
+#	Enthalpy of formation:	24.65 kcal/mol
+        -analytic    -0.30329E+02    0.71187E-01   -0.73140E+05    0.00000E+00    0.00000E+00
+#       -Range:  0-300
+
+ 1.0000 HCO3- + 1.0000 H+  =  CO +1.0000 H2O +0.5000 O2 
+        -llnl_gamma           3.0    
+        log_k           -41.7002
+	-delta_H	277.069	kJ/mol	# Calculated enthalpy of reaction	CO
+#	Enthalpy of formation:	-28.91 kcal/mol
+        -analytic 1.0028e+002 4.6877e-002 -1.8062e+004 -4.0263e+001 3.8031e+005
+#       -Range:  0-300
+
+ 1.0000 Ce+++ + 0.5000 H2O  =  Ce++ +1.0000 H+ +0.2500 O2 
+        -llnl_gamma           4.5    
+        log_k           -83.6754
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Ce+2
+#	Enthalpy of formation:	-0 kcal/mol
+ 
+ 1.0000 H+ + 1.0000 Ce+++ + 0.2500 O2  =  Ce++++ +0.5000 H2O 
+        -llnl_gamma           5.5    
+        log_k           -7.9154
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Ce+4
+#	Enthalpy of formation:	-0 kcal/mol
+ 
+ 1.0000 Cl- + 0.5000 O2  =  ClO-   
+        -llnl_gamma           4.0    
+        log_k           -15.1014
+	-delta_H	66.0361	kJ/mol	# Calculated enthalpy of reaction	ClO-
+#	Enthalpy of formation:	-25.6 kcal/mol
+        -analytic 6.1314e+001 3.4812e-003 -6.0952e+003 -2.3043e+001 -9.5128e+001
+#       -Range:  0-300
+
+ 1.0000 O2 + 1.0000 Cl-  =  ClO2-   
+        -llnl_gamma           4.0    
+        log_k           -23.108
+	-delta_H	112.688	kJ/mol	# Calculated enthalpy of reaction	ClO2-
+#	Enthalpy of formation:	-15.9 kcal/mol
+        -analytic 3.3638e+000 -6.1675e-003 -4.9726e+003 -2.0467e+000 -2.5769e+005
+#       -Range:  0-300
+
+ 1.5000 O2 + 1.0000 Cl-  =  ClO3-   
+        -llnl_gamma           3.5    
+        log_k           -17.2608
+	-delta_H	81.3077	kJ/mol	# Calculated enthalpy of reaction	ClO3-
+#	Enthalpy of formation:	-24.85 kcal/mol
+        -analytic 2.8852e+001 -4.8281e-003 -4.6779e+003 -1.0772e+001 -2.0783e+005
+#       -Range:  0-300
+
+ 2.0000 O2 + 1.0000 Cl-  =  ClO4-   
+        -llnl_gamma           3.5    
+        log_k           -15.7091
+	-delta_H	62.0194	kJ/mol	# Calculated enthalpy of reaction	ClO4-
+#	Enthalpy of formation:	-30.91 kcal/mol
+        -analytic 7.0280e+001 -6.8927e-005 -5.5690e+003 -2.6446e+001 -1.6596e+005
+#       -Range:  0-300
+
+ 1.0000 H+ + 1.0000 Co++ + 0.2500 O2  =  Co+++ +0.5000 H2O 
+        -llnl_gamma           5.0    
+        log_k           -11.4845
+	-delta_H	10.3198	kJ/mol	# Calculated enthalpy of reaction	Co+3
+#	Enthalpy of formation:	22 kcal/mol
+        -analytic -2.2827e+001 -1.2222e-002 -7.2117e+002 7.0306e+000 -1.1247e+001
+#       -Range:  0-300
+
+ 4.0000 H+ + 1.0000 CrO4--  =  Cr++ +2.0000 H2O +1.0000 O2 
+        -llnl_gamma           4.5    
+        log_k           -21.6373
+	-delta_H	153.829	kJ/mol	# Calculated enthalpy of reaction	Cr+2
+#	Enthalpy of formation:	-34.3 kcal/mol
+        -analytic 6.9003e+001 6.2884e-002 -6.9847e+003 -3.4720e+001 -1.0901e+002
+#       -Range:  0-300
+
+ 5.0000 H+ + 1.0000 CrO4--  =  Cr+++ +2.5000 H2O +0.7500 O2 
+        -llnl_gamma           9.0    
+        log_k           +8.3842
+	-delta_H	-81.0336	kJ/mol	# Calculated enthalpy of reaction	Cr+3
+#	Enthalpy of formation:	-57 kcal/mol
+        -analytic 5.1963e+001 6.0932e-002 5.4256e+003 -3.2290e+001 8.4645e+001
+#       -Range:  0-300
+
+ 0.5000 H2O + 1.0000 CrO4--  =  CrO4--- +1.0000 H+ +0.2500 O2 
+        -llnl_gamma           4.0    
+        log_k           -19.7709
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	CrO4-3
+#	Enthalpy of formation:	-0 kcal/mol
+ 
+ 1.0000 Cu++ + 0.5000 H2O  =  Cu+ +1.0000 H+ +0.2500 O2 
+        -llnl_gamma           4.0    
+        log_k           -18.7704
+	-delta_H	145.877	kJ/mol	# Calculated enthalpy of reaction	Cu+
+#	Enthalpy of formation:	17.132 kcal/mol
+        -analytic 3.7909e+001 1.3731e-002 -8.1506e+003 -1.3508e+001 -1.2719e+002
+#       -Range:  0-300
+
+ 1.0000 Dy+++ + 0.5000 H2O  =  Dy++ +1.0000 H+ +0.2500 O2 
+        -llnl_gamma           4.5    
+        log_k           -61.0754
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Dy+2
+#	Enthalpy of formation:	-0 kcal/mol
+ 
+ 1.0000 Er+++ + 0.5000 H2O  =  Er++ +1.0000 H+ +0.2500 O2 
+        -llnl_gamma           4.5    
+        log_k           -70.1754
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Er+2
+#	Enthalpy of formation:	-0 kcal/mol
+ 
+ 1.0000 Eu+++ + 0.5000 H2O  =  Eu++ +1.0000 H+ +0.2500 O2 
+        -llnl_gamma           4.5    
+        log_k           -27.5115
+	-delta_H	217.708	kJ/mol	# Calculated enthalpy of reaction	Eu+2
+#	Enthalpy of formation:	-126.1 kcal/mol
+        -analytic 3.0300e+001 1.4126e-002 -1.2319e+004 -9.0585e+000 1.5289e+005
+#       -Range:  0-300
+
+ 1.0000 H+ + 1.0000 Fe++ + 0.2500 O2  =  Fe+++ +0.5000 H2O 
+        -llnl_gamma           9.0    
+        log_k           +8.4899
+	-delta_H	-97.209	kJ/mol	# Calculated enthalpy of reaction	Fe+3
+#	Enthalpy of formation:	-11.85 kcal/mol
+        -analytic -1.7808e+001 -1.1753e-002 4.7609e+003 5.5866e+000 7.4295e+001
+#       -Range:  0-300
+
+ 1.0000 Gd+++ + 0.5000 H2O  =  Gd++ +1.0000 H+ +0.2500 O2 
+        -llnl_gamma           4.5    
+        log_k           -84.6754
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Gd+2
+#	Enthalpy of formation:	-0 kcal/mol
+ 
+ 1.0000 H2O  =  H2 +0.5000 O2   
+	-CO2_llnl_gamma
+        log_k           -46.1066
+	-delta_H	275.588	kJ/mol	# Calculated enthalpy of reaction	H2
+#	Enthalpy of formation:	-1 kcal/mol
+        -analytic 6.6835e+001 1.7172e-002 -1.8849e+004 -2.4092e+001 4.2501e+005
+#       -Range:  0-300
+
+ 1.0000 H2AsO4-  =  H2AsO3- +0.5000 O2   
+        -llnl_gamma           4.0    
+        log_k           -30.5349
+	-delta_H	188.698	kJ/mol	# Calculated enthalpy of reaction	H2AsO3-
+#	Enthalpy of formation:	-170.84 kcal/mol
+        -analytic 7.4245e+001 1.4885e-002 -1.4218e+004 -2.6403e+001 3.3822e+005
+#       -Range:  0-300
+
+ 1.0000 SO4-- + 1.0000 H+ + 0.5000 O2  =  HSO5-  
+        -llnl_gamma           4.0    
+        log_k           -17.2865
+	-delta_H	140.038	kJ/mol	# Calculated enthalpy of reaction	HSO5-
+#	Enthalpy of formation:	-185.38 kcal/mol
+        -analytic 5.9944e+001 3.0904e-002 -7.7494e+003 -2.4420e+001 -1.2094e+002
+#       -Range:  0-300
+
+ 1.0000 SeO3-- + 1.0000 H+  =  HSe- +1.5000 O2  
+        -llnl_gamma           4.0    
+        log_k           -76.8418
+	-delta_H	506.892	kJ/mol	# Calculated enthalpy of reaction	HSe-
+#	Enthalpy of formation:	3.8 kcal/mol
+        -analytic 4.7105e+001 4.3116e-002 -2.6949e+004 -1.9895e+001 2.5305e+005
+#       -Range:  0-300
+
+ 2.0000 Hg++ + 1.0000 H2O  =  Hg2++ +2.0000 H+ +0.5000 O2 
+        -llnl_gamma           4.0    
+        log_k           -12.208
+	-delta_H	106.261	kJ/mol	# Calculated enthalpy of reaction	Hg2+2
+#	Enthalpy of formation:	39.87 kcal/mol
+        -analytic 5.5010e+001 1.9050e-002 -4.7967e+003 -2.2952e+001 -7.4864e+001
+#       -Range:  0-300
+
+ 1.0000 Ho+++ + 0.5000 H2O  =  Ho++ +1.0000 H+ +0.2500 O2 
+        -llnl_gamma           4.5    
+        log_k           -67.3754
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Ho+2
+#	Enthalpy of formation:	-0 kcal/mol
+ 
+ 3.0000 I- + 2.0000 H+ + 0.5000 O2  =  I3- +1.0000 H2O 
+        -llnl_gamma           4.0    
+        log_k           +24.7278
+	-delta_H	-160.528	kJ/mol	# Calculated enthalpy of reaction	I3-
+#	Enthalpy of formation:	-12.3 kcal/mol
+        -analytic 1.4788e+002 6.6206e-002 5.7407e+003 -6.5517e+001 8.9535e+001
+#       -Range:  0-300
+
+ 1.0000 I- + 0.5000 O2  =  IO-   
+        -llnl_gamma           4.0    
+        log_k           -0.9038
+	-delta_H	-44.5596	kJ/mol	# Calculated enthalpy of reaction	IO-
+#	Enthalpy of formation:	-25.7 kcal/mol
+        -analytic 2.7568e+000 -5.5671e-003 3.2484e+003 -3.9065e+000 -2.8800e+005
+#       -Range:  0-300
+
+ 1.5000 O2 + 1.0000 I-  =  IO3-   
+        -llnl_gamma           4.0    
+        log_k           +17.6809
+	-delta_H	-146.231	kJ/mol	# Calculated enthalpy of reaction	IO3-
+#	Enthalpy of formation:	-52.9 kcal/mol
+        -analytic -2.2971e+001 -1.3478e-002 9.5977e+003 6.6010e+000 -3.4371e+005
+#       -Range:  0-300
+
+ 2.0000 O2 + 1.0000 I-  =  IO4-   
+        -llnl_gamma           3.5    
+        log_k           +6.9621
+	-delta_H	-70.2912	kJ/mol	# Calculated enthalpy of reaction	IO4-
+#	Enthalpy of formation:	-36.2 kcal/mol
+        -analytic 2.1232e+001 -7.8107e-003 3.5803e+003 -8.5272e+000 -2.5422e+005
+#       -Range:  0-300
+
+ 1.0000 La+++ + 0.5000 H2O  =  La++ +1.0000 H+ +0.2500 O2 
+        -llnl_gamma           4.5    
+        log_k           -72.4754
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	La+2
+#	Enthalpy of formation:	-0 kcal/mol
+ 
+ 1.0000 Mn++ + 1.0000 H+ + 0.2500 O2  =  Mn+++ +0.5000 H2O 
+        -llnl_gamma           5.0    
+        log_k           -4.0811
+	-delta_H	-65.2892	kJ/mol	# Calculated enthalpy of reaction	Mn+3
+#	Enthalpy of formation:	-34.895 kcal/mol
+        -analytic 3.8873e+001 1.7458e-002 2.0757e+003 -2.2274e+001 3.2378e+001
+#       -Range:  0-300
+
+ 2.0000 H2O + 1.0000 O2 + 1.0000 Mn++  =  MnO4-- +4.0000 H+ 
+        -llnl_gamma           4.0    
+        log_k           -32.4146
+	-delta_H	151.703	kJ/mol	# Calculated enthalpy of reaction	MnO4-2
+#	Enthalpy of formation:	-156 kcal/mol
+        -analytic -1.0407e+001 -4.6464e-002 -1.0515e+004 1.0943e+001 -1.6408e+002
+#       -Range:  0-300
+
+ 2.0000 NH3 + 1.5000 O2  =  N2 +3.0000 H2O  
+        -llnl_gamma           3.0    
+        log_k           +116.4609
+	-delta_H	-687.08	kJ/mol	# Calculated enthalpy of reaction	N2
+#	Enthalpy of formation:	-2.495 kcal/mol
+        -analytic -8.2621e+001 -1.4671e-002 4.0068e+004 2.9090e+001 -2.5924e+005
+#       -Range:  0-300
+
+ 3.0000 NH3 + 2.0000 O2  =  N3- +4.0000 H2O +1.0000 H+ 
+        -llnl_gamma           4.0    
+        log_k           +96.9680
+	-delta_H	-599.935	kJ/mol	# Calculated enthalpy of reaction	N3-
+#	Enthalpy of formation:	275.14 kJ/mol
+        -analytic -9.1080e+001 -4.0817e-002 3.6350e+004 3.4484e+001 -6.2678e+005
+#       -Range:  0-300
+
+ 1.5000 O2 + 1.0000 NH3  =  NO2- +1.0000 H+ +1.0000 H2O 
+        -llnl_gamma           3.0    
+        log_k           +46.8653
+	-delta_H	-290.901	kJ/mol	# Calculated enthalpy of reaction	NO2-
+#	Enthalpy of formation:	-25 kcal/mol
+        -analytic -1.7011e+001 -3.3459e-002 1.3999e+004 1.1078e+001 -4.8255e+004
+#       -Range:  0-300
+
+ 2.0000 O2 + 1.0000 NH3  =  NO3- +1.0000 H+ +1.0000 H2O 
+        -llnl_gamma           3.0    
+        log_k           +62.1001
+	-delta_H	-387.045	kJ/mol	# Calculated enthalpy of reaction	NO3-
+#	Enthalpy of formation:	-49.429 kcal/mol
+        -analytic -3.9468e+001 -3.9697e-002 2.0614e+004 1.8872e+001 -2.1917e+005
+#       -Range:  0-300
+
+ 1.0000 Nd+++ + 0.5000 H2O  =  Nd++ +1.0000 H+ +0.2500 O2 
+        -llnl_gamma           4.5    
+        log_k           -64.3754
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Nd+2
+#	Enthalpy of formation:	-0 kcal/mol
+ 
+ 1.0000 Np++++ + 0.5000 H2O  =  Np+++ +1.0000 H+ +0.2500 O2 
+        -llnl_gamma           5.0    
+        log_k           -19.0131
+	-delta_H	168.787	kJ/mol	# Calculated enthalpy of reaction	Np+3
+#	Enthalpy of formation:	-527.1 kJ/mol
+        -analytic 1.6615e+001 2.4645e-003 -8.9343e+003 -2.5829e+000 -1.3942e+002
+#       -Range:  0-300
+
+ 1.5000 H2O + 1.0000 Np++++ + 0.2500 O2  =  NpO2+ +3.0000 H+ 
+        -llnl_gamma           4.0    
+        log_k           +10.5928
+	-delta_H	9.80089	kJ/mol	# Calculated enthalpy of reaction	NpO2+
+#	Enthalpy of formation:	-977.991 kJ/mol
+        -analytic 1.2566e+001 7.5467e-003 1.6921e+003 -2.7125e+000 -2.8381e+005
+#       -Range:  0-300
+
+ 1.0000 Np++++ + 1.0000 H2O + 0.5000 O2  =  NpO2++ +2.0000 H+ 
+        -llnl_gamma           4.5    
+        log_k           +11.2107
+	-delta_H	-12.5719	kJ/mol	# Calculated enthalpy of reaction	NpO2+2
+#	Enthalpy of formation:	-860.478 kJ/mol
+        -analytic 2.5510e+001 1.1973e-003 1.2753e+003 -6.7082e+000 -2.0792e+005
+#       -Range:  0-300
+
+ 2.0000 H+ + 1.0000 Pb++ + 0.5000 O2  =  Pb++++ +1.0000 H2O 
+        -llnl_gamma           5.5    
+        log_k           -14.1802
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Pb+4
+#	Enthalpy of formation:	-0 kcal/mol
+ 
+ 1.0000 Pm+++ + 0.5000 H2O  =  Pm++ +1.0000 H+ +0.2500 O2 
+        -llnl_gamma           4.5    
+        log_k           -65.2754
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Pm+2
+#	Enthalpy of formation:	-0 kcal/mol
+ 
+ 1.0000 Pr+++ + 0.5000 H2O  =  Pr++ +1.0000 H+ +0.2500 O2 
+        -llnl_gamma           4.5    
+        log_k           -79.9754
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Pr+2
+#	Enthalpy of formation:	-0 kcal/mol
+ 
+ 1.0000 Pu++++ + 0.5000 H2O  =  Pu+++ +1.0000 H+ +0.2500 O2 
+        -llnl_gamma           5.0    
+        log_k           -4.5071
+	-delta_H	84.2268	kJ/mol	# Calculated enthalpy of reaction	Pu+3
+#	Enthalpy of formation:	-591.552 kJ/mol
+        -analytic 2.0655e+001 3.2688e-003 -4.7434e+003 -4.1907e+000 1.2944e+004
+#       -Range:  0-300
+
+ 1.5000 H2O + 1.0000 Pu++++ + 0.2500 O2  =  PuO2+ +3.0000 H+ 
+        -llnl_gamma           4.0    
+        log_k           +2.9369
+	-delta_H	53.5009	kJ/mol	# Calculated enthalpy of reaction	PuO2+
+#	Enthalpy of formation:	-914.183 kJ/mol
+        -analytic -2.0464e+001 2.8265e-003 1.2131e+003 9.2156e+000 -3.8400e+005
+#       -Range:  0-300
+
+ 1.0000 Pu++++ + 1.0000 H2O + 0.5000 O2  =  PuO2++ +2.0000 H+ 
+        -llnl_gamma           4.5    
+        log_k           +8.1273
+	-delta_H	6.22013	kJ/mol	# Calculated enthalpy of reaction	PuO2+2
+#	Enthalpy of formation:	-821.578 kJ/mol
+        -analytic 3.5219e+001 2.5202e-003 -2.4760e+002 -1.0120e+001 -1.7569e+005
+#       -Range:  0-300
+
+ 4.0000 H+ + 1.0000 RuO4--  =  Ru(OH)2++ +1.0000 H2O +0.5000 O2 
+        -llnl_gamma           4.5    
+        log_k           +25.2470
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Ru(OH)2+2
+#	Enthalpy of formation:	-0 kcal/mol
+ 
+ 4.0000 H+ + 1.0000 RuO4--  =  Ru++ +2.0000 H2O +1.0000 O2 
+        -llnl_gamma           4.5    
+        log_k           +0.1610
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Ru+2
+#	Enthalpy of formation:	-0 kcal/mol
+ 
+ 5.0000 H+ + 1.0000 RuO4--  =  Ru+++ +2.5000 H2O +0.7500 O2 
+        -llnl_gamma           5.0    
+        log_k           +17.6149
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Ru+3
+#	Enthalpy of formation:	-0 kcal/mol
+ 
+ 2.0000 H+ + 1.0000 RuO4-- + 0.5000 O2  =  RuO4 +1.0000 H2O 
+        -llnl_gamma           3.0    
+        log_k           +16.2672
+	-delta_H	-60.8385	kJ/mol	# Calculated enthalpy of reaction	RuO4
+#	Enthalpy of formation:	-238.142 kJ/mol
+        -analytic 1.9964e+002 6.8286e-002 -1.2020e+003 -8.0706e+001 -2.0481e+001
+#       -Range:  0-200
+
+ 1.0000 RuO4-- + 1.0000 H+ + 0.2500 O2  =  RuO4- +0.5000 H2O 
+        -llnl_gamma           4.0    
+        log_k           +11.6024
+	-delta_H	-16.1998	kJ/mol	# Calculated enthalpy of reaction	RuO4-
+#	Enthalpy of formation:	-333.389 kJ/mol
+        -analytic -1.9653e+000 8.8623e-003 1.8588e+003 1.8998e+000 2.9005e+001
+#       -Range:  0-300
+
+ 2.0000 H+  + 2.0000 SO3--  = S2O4--  + .500 O2  + H2O
+        -llnl_gamma           5.0    
+#        log_k           -25.2075
+        log_k           -25.2076
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	S2O4-2
+#	Enthalpy of formation:	-0 kcal/mol
+#        -analytic  -0.15158E+05   -0.31356E+01    0.47072E+06    0.58544E+04    0.73497E+04
+	-analytic	-2.3172e2	2.0393e-3	-7.1011e0	8.3239e1	9.4155e-1
+#	changed 3/23/04, corrected to supcrt temperature dependence, GMA
+#       -Range:  0-300
+
+# 2.0000 SO3--  + .500 O2  + 2.0000 H+  = S2O6--  + H2O
+#  H2O = .5 O2 + 2H+ + 2e- 
+2SO3-- = S2O6-- + 2e-
+        -llnl_gamma           4.0    
+        log_k           41.8289
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	S2O6-2
+#	Enthalpy of formation:	-0 kcal/mol
+        -analytic 0.14458E+03    0.61449E-01    0.71877E+04   -0.58657E+02    0.11211E+03
+#       -Range:  0-300
+	-add_logk  Log_K_O2	0.5
+
+
+ 2.0000 SO3--  + 1.500 O2  + 2.0000 H+  = S2O8--  + H2O
+        -llnl_gamma           4.0    
+        log_k           70.7489
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	S2O8-2
+#	Enthalpy of formation:	-0 kcal/mol
+        -analytic 0.18394E+03    0.60414E-01    0.13864E+05   -0.71804E+02    0.21628E+03
+#       -Range:  0-300
+
+O2 + H+ + 3.0000 HS-  = S3--  + 2.0000 H2O
+# 2H2O = O2 + 4H+ + 4e-
+#3HS- = S3-- + 3H+ + 4e-
+        -llnl_gamma           4.0    
+        log_k           79.3915
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	S3-2
+#	Enthalpy of formation:	-0 kcal/mol
+        -analytic -0.51626E+02    0.70208E-02    0.31797E+05    0.11927E+02   -0.64249E+06
+	-mass_balance	S(-2)3
+#       -Range:  0-300
+#	-add_logk  Log_K_O2	1.0
+
+# 3.0000 SO3--  + 4.0000 H+  = S3O6-- + .500 O2 + 2.0000 H2O
+# .5 O2 + 2H+ + 2e- = H2O
+3SO3-- + 6 H+ + 2e- = S3O6-- + 3H2O
+        -llnl_gamma           4.0    
+        log_k           -6.2316
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	S3O6-2
+#	Enthalpy of formation:	-0 kcal/mol
+        -analytic 0.23664E+03    0.12702E+00   -0.10110E+05   -0.99715E+02   -0.15783E+03
+#       -Range:  0-300
+	-add_logk	Log_K_O2	-0.5
+
+1.5000 O2 + 2.0000 H+ + 4.0000 HS-  = S4--  + 3.0000 H2O
+#4 HS- = S4-- + 4H+ + 6e-
+        -llnl_gamma           4.0    
+        log_k           125.2958
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	S4-2
+#	Enthalpy of formation:	-0 kcal/mol
+        -analytic 0.20875E+03    0.58133E-01    0.33278E+05   -0.85833E+02    0.51921E+03
+	-mass_balance	S(-2)4
+#       -Range:  0-300
+#	-add_logk	Log_K_O2	1.5
+
+# 4.0000 SO3-- + 6.0000 H+  = S4O6-- + 1.500 O2 + 3.0000 H2O
+4 SO3-- + 12 H+ + 6e- = S4O6-- + 6H2O
+        -llnl_gamma           4.0    
+        log_k           -38.3859
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	S4O6-2
+#	Enthalpy of formation:	-0 kcal/mol
+        -analytic 0.32239E+03    0.19555E+00   -0.23617E+05   -0.13729E+03   -0.36862E+03
+#       -Range:  0-300
+	-add_logk	Log_K_O2	-1.5
+
+2.0000 O2 + 3.0000 H+  + 5.0000 HS-  = S5--  + 4.0000 H2O
+#5 HS- = S5-- + 5H+ + 8e-
+        -llnl_gamma           4.0    
+        log_k           170.9802
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	S5-2
+#	Enthalpy of formation:	-0 kcal/mol
+        -analytic 0.30329E+03    0.88033E-01    0.44739E+05   -0.12471E+03    0.69803E+03
+	-mass_balance	S(-2)5
+#       -Range:  0-300
+#	-add_logk	Log_K_O2	2
+
+# 5.0000 SO3-- + 8.0000 H+  = S5O6-- + 2.5000 O2 + 4.0000 H2O
+# 2.5O2 + 10 H+ + 10e- = 5H2O
+5SO3-- + 18H+ + 10e- = S5O6-- + 9H2O
+        -llnl_gamma           4.0    
+        log_k           -99.4206
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	S5O6-2
+#	Enthalpy of formation:	-0 kcal/mol
+        -analytic 0.42074E+03    0.25833E+00   -0.43878E+05   -0.18178E+03   -0.68480E+03
+#       -Range:  0-300
+	-add_logk	Log_K_O2	-2.5
+
+# 1.0000 H+  + HCO3-  + HS-  + NH3 = SCN-  + 3.0000 H2O
+#        -llnl_gamma           3.5    
+#        log_k            3.0070
+#	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	SCN-
+##	Enthalpy of formation:	-0 kcal/mol
+#        -analytic  0.16539E+03    0.49623E-01   -0.44624E+04   -0.65544E+02   -0.69680E+02
+##       -Range:  0-300
+
+Thiocyanate- = Thiocyanate-
+	log_k  0.0
+
+ 1.0000 SO4--  =  SO3-- +0.5000 O2   
+        -llnl_gamma           4.5    
+        log_k           -46.6244
+	-delta_H	267.985	kJ/mol	# Calculated enthalpy of reaction	SO3-2
+#	Enthalpy of formation:	-151.9 kcal/mol
+        -analytic -1.3771e+001 6.5102e-004 -1.3330e+004 4.7164e+000 -2.0800e+002
+#       -Range:  0-300
+
+1.0000 HSe- =  Se-- + 1.0000 H+    
+        -llnl_gamma        4.0      
+        log_k           -14.9534
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Se-2
+#	Enthalpy of formation:	-0 kcal/mol
+        -analytic 1.0244e+002    3.1346e-002   -5.4190e+003   -4.3871e+001   -8.4589e+001
+#       -Range:  0-300
+
+ 1.0000 SeO3-- + 0.5000 O2  =  SeO4--   
+        -llnl_gamma           4.0    
+        log_k           +13.9836
+	-delta_H	-83.8892	kJ/mol	# Calculated enthalpy of reaction	SeO4-2
+#	Enthalpy of formation:	-143.2 kcal/mol
+        -analytic -7.2314e+001 -1.3657e-002 8.6969e+003 2.6182e+001 -3.1897e+005
+#       -Range:  0-300
+
+ 1.0000 Sm+++ + 0.5000 H2O  =  Sm++ +1.0000 H+ +0.2500 O2 
+        -llnl_gamma           4.5    
+        log_k           -47.9624
+	-delta_H	326.911	kJ/mol	# Calculated enthalpy of reaction	Sm+2
+#	Enthalpy of formation:	-120.5 kcal/mol
+        -analytic -1.0217e+001 7.7548e-003 -1.6285e+004 5.4711e+000 9.1931e+004
+#       -Range:  0-300
+
+ 2.0000 H+ + 1.0000 Sn++ + 0.5000 O2  =  Sn++++ +1.0000 H2O 
+        -llnl_gamma          11.0    
+        log_k           +37.7020
+	-delta_H	-240.739	kJ/mol	# Calculated enthalpy of reaction	Sn+4
+#	Enthalpy of formation:	7.229 kcal/mol
+        -analytic 3.2053e+001 -9.2307e-003 1.0378e+004 -1.0666e+001 1.6193e+002
+#       -Range:  0-300
+
+ 1.0000 Tb+++ + 0.5000 H2O  =  Tb++ +1.0000 H+ +0.2500 O2 
+        -llnl_gamma           4.5    
+        log_k           -78.7754
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Tb+2
+#	Enthalpy of formation:	-0 kcal/mol
+ 
+ 4.0000 H+ + 1.0000 TcO4-  =  Tc+++ +2.0000 H2O +1.0000 O2 
+        -llnl_gamma           5.0    
+        log_k           -47.614
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Tc+3
+#	Enthalpy of formation:	-0 kcal/mol
+ 
+ 3.0000 H+ + 1.0000 TcO4-  =  TcO++ +1.5000 H2O +0.7500 O2 
+        -llnl_gamma           4.5    
+        log_k           -31.5059
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	TcO+2
+#	Enthalpy of formation:	-0 kcal/mol
+ 
+ 1.0000 TcO4- + 0.5000 H2O  =  TcO4-- +1.0000 H+ +0.2500 O2 
+        -llnl_gamma           4.0    
+        log_k           -31.8197
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	TcO4-2
+#	Enthalpy of formation:	-0 kcal/mol
+ 
+ 1.0000 TcO4- + 1.0000 H2O  =  TcO4--- +2.0000 H+ +0.5000 O2 
+        -llnl_gamma           4.0    
+        log_k           -63.2889
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	TcO4-3
+#	Enthalpy of formation:	-0 kcal/mol
+ 
+ 2.0000 H+ + 1.0000 Tl+ + 0.5000 O2  =  Tl+++ +1.0000 H2O 
+        -llnl_gamma           5.0    
+        log_k           -0.2751
+	-delta_H	-88.479	kJ/mol	# Calculated enthalpy of reaction	Tl+3
+#	Enthalpy of formation:	47 kcal/mol
+        -analytic -6.7978e+001 -2.6430e-002 5.3106e+003 2.3340e+001 8.2887e+001
+#       -Range:  0-300
+
+ 1.0000 Tm+++ + 0.5000 H2O  =  Tm++ +1.0000 H+ +0.2500 O2 
+        -llnl_gamma           4.5    
+        log_k           -58.3754
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Tm+2
+#	Enthalpy of formation:	-0 kcal/mol
+ 
+ 1.0000 UO2++ + 1.0000 H+  =  U+++ +0.7500 O2 +0.5000 H2O 
+        -llnl_gamma           5.0    
+        log_k           -64.8028
+	-delta_H	377.881	kJ/mol	# Calculated enthalpy of reaction	U+3
+#	Enthalpy of formation:	-489.1 kJ/mol
+        -analytic 2.5133e+001 6.4088e-003 -2.2542e+004 -8.1423e+000 3.4793e+005
+#       -Range:  0-300
+
+ 2.0000 H+ + 1.0000 UO2++  =  U++++ +1.0000 H2O +0.5000 O2 
+        -llnl_gamma           5.5    
+        log_k           -33.9491
+	-delta_H	135.895	kJ/mol	# Calculated enthalpy of reaction	U+4
+#	Enthalpy of formation:	-591.2 kJ/mol
+        -analytic 4.4837e+001 1.0129e-002 -1.1787e+004 -1.9194e+001 4.6436e+005
+#       -Range:  0-300
+
+ 1.0000 UO2++ + 0.5000 H2O  =  UO2+ +1.0000 H+ +0.2500 O2 
+        -llnl_gamma           4.0    
+        log_k           -20.0169
+	-delta_H	133.759	kJ/mol	# Calculated enthalpy of reaction	UO2+
+#	Enthalpy of formation:	-1025.13 kJ/mol
+        -analytic 8.0480e+000 9.5845e-003 -6.5994e+003 -3.5515e+000 -1.0298e+002
+#       -Range:  0-300
+
+ 1.0000 VO++ + 1.0000 H+  =  V+++ +0.5000 H2O +0.2500 O2 
+        -llnl_gamma           5.0    
+        log_k           -15.7191
+	-delta_H	79.6069	kJ/mol	# Calculated enthalpy of reaction	V+3
+#	Enthalpy of formation:	-62.39 kcal/mol
+        -analytic 1.6167e+001 1.1963e-002 -4.2112e+003 -8.6126e+000 -6.5717e+001
+#       -Range:  0-300
+
+ 1.0000 VO++ + 0.5000 H2O + 0.2500 O2  =  VO2+ +1.0000 H+ 
+        -llnl_gamma           4.0    
+        log_k           +4.5774
+	-delta_H	-17.2234	kJ/mol	# Calculated enthalpy of reaction	VO2+
+#	Enthalpy of formation:	-155.3 kcal/mol
+        -analytic 1.9732e+000 5.3936e-003 1.2240e+003 -1.2539e+000 1.9098e+001
+#       -Range:  0-300
+
+ 1.0000 VO2+ + 2.0000 H2O =  VO4--- +4.0000 H+  
+        -llnl_gamma        4.0      
+        log_k            -28.4475
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	VO4-3
+#	Enthalpy of formation:	-0 kcal/mol
+
+ 1.0000 Yb+++ + 0.5000 H2O  =  Yb++ +1.0000 H+ +0.2500 O2 
+        -llnl_gamma           4.5    
+        log_k           -39.4595
+	-delta_H	280.05	kJ/mol	# Calculated enthalpy of reaction	Yb+2
+#	Enthalpy of formation:	-126.8 kcal/mol
+        -analytic 1.0773e+000 9.5995e-003 -1.3833e+004 1.0723e+000 3.1365e+004
+#       -Range:  0-300
+
+ 2.0000 H+ + 1.0000 Zr(OH)2++  =  Zr++++ +2.0000 H2O  
+        -llnl_gamma          11.0    
+        log_k           +0.2385
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Zr+4
+#	Enthalpy of formation:	-0 kcal/mol
+
+4.0000 HS- + 4.0000 H+ + 2.0000 Sb(OH)3 + 2.0000 NH3  =  (NH4)2Sb2S4 +6.0000 H2O
+        -llnl_gamma           3.0    
+        log_k           +67.6490
+	-delta_H	-424.665	kJ/mol	# Calculated enthalpy of reaction	(NH4)2Sb2S4
+#	Enthalpy of formation:	-484.321 kJ/mol
+        -analytic -3.9259e+002 -1.1727e-001 3.2073e+004 1.5667e+002 5.4478e+002
+#       -Range:  0-200
+
+2.0000 NpO2++ + 2.0000 H2O  =  (NpO2)2(OH)2++ +2.0000 H+
+        -llnl_gamma           4.5    
+        log_k           -6.4
+	-delta_H	45.4397	kJ/mol	# Calculated enthalpy of reaction	(NpO2)2(OH)2+2
+#	Enthalpy of formation:	-537.092 kcal/mol
+        -analytic -4.7462e+001 -3.1413e-002 -2.1954e+003 2.3355e+001 -3.7424e+001
+#       -Range: 25-150
+
+5.0000 H2O + 3.0000 NpO2++  =  (NpO2)3(OH)5+ +5.0000 H+
+        -llnl_gamma           4.0    
+        log_k           -17.5
+	-delta_H	112.322	kJ/mol	# Calculated enthalpy of reaction	(NpO2)3(OH)5+
+#	Enthalpy of formation:	-931.717 kcal/mol
+        -analytic 5.4053e+002 9.1693e-002 -2.4404e+004 -2.0349e+002 -4.1639e+002
+#       -Range: 25-150
+
+2.0000 PuO2++ + 2.0000 H2O  =  (PuO2)2(OH)2++ +2.0000 H+
+        -llnl_gamma           4.5    
+        log_k           -8.2626
+	-delta_H	57.8597	kJ/mol	# Calculated enthalpy of reaction	(PuO2)2(OH)2+2
+#	Enthalpy of formation:	-2156.97 kJ/mol
+        -analytic 6.5448e+001 -1.6194e-003 -5.9542e+003 -2.1522e+001 -9.2929e+001
+#       -Range:  0-300
+
+5.0000 H2O + 3.0000 PuO2++  =  (PuO2)3(OH)5+ +5.0000 H+
+        -llnl_gamma           4.0    
+        log_k           -21.655
+	-delta_H	139.617	kJ/mol	# Calculated enthalpy of reaction	(PuO2)3(OH)5+
+#	Enthalpy of formation:	-3754.31 kJ/mol
+        -analytic 1.6151e+002 5.8182e-003 -1.4002e+004 -5.5745e+001 -2.1854e+002
+#       -Range:  0-300
+
+4.0000 H2O + 2.0000 TcO++  =  (TcO(OH)2)2 +4.0000 H+
+        -llnl_gamma           3.0    
+        log_k           -0.1271
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	(TcO(OH)2)2
+#	Enthalpy of formation:	-0 kcal/mol
+ 
+12.0000 H2O + 11.0000 UO2++ + 6.0000 HCO3-  =  (UO2)11(CO3)6(OH)12-2 +18.0000 H+
+        -llnl_gamma           4.0    
+        log_k           -25.7347
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	(UO2)11(CO3)6(OH)12-2
+#	Enthalpy of formation:	-0 kcal/mol
+ 
+2.0000 UO2++ + 2.0000 H2O  =  (UO2)2(OH)2++ +2.0000 H+
+        -llnl_gamma           4.5    
+        log_k           -5.6346
+	-delta_H	37.6127	kJ/mol	# Calculated enthalpy of reaction	(UO2)2(OH)2+2
+#	Enthalpy of formation:	-2572.06 kJ/mol
+        -analytic 6.4509e+001 -7.6875e-004 -4.8433e+003 -2.1689e+001 -7.5593e+001
+#       -Range:  0-300
+
+3.0000 H2O + 2.0000 UO2++ + 1.0000 HCO3-  =  (UO2)2CO3(OH)3- +4.0000 H+
+        -llnl_gamma           4.0    
+        log_k           -11.2229
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	(UO2)2CO3(OH)3-
+#	Enthalpy of formation:	-0 kcal/mol
+ 
+2.0000 UO2++ + 1.0000 H2O  =  (UO2)2OH+++ +1.0000 H+
+        -llnl_gamma           5.0    
+        log_k           -2.7072
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	(UO2)2OH+3
+#	Enthalpy of formation:	-0 kcal/mol
+ 
+6.0000 HCO3- + 3.0000 UO2++  =  (UO2)3(CO3)6-6 +6.0000 H+
+        -llnl_gamma           4.0    
+        log_k           -8.0601
+	-delta_H	25.5204	kJ/mol	# Calculated enthalpy of reaction	(UO2)3(CO3)6-6
+#	Enthalpy of formation:	-7171.08 kJ/mol
+        -analytic 7.4044e+002 2.7299e-001 -1.7614e+004 -3.1149e+002 -2.7507e+002
+#       -Range:  0-300
+
+4.0000 H2O + 3.0000 UO2++  =  (UO2)3(OH)4++ +4.0000 H+
+        -llnl_gamma           4.5    
+        log_k           -11.929
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	(UO2)3(OH)4+2
+#	Enthalpy of formation:	-0 kcal/mol
+ 
+5.0000 H2O + 3.0000 UO2++  =  (UO2)3(OH)5+ +5.0000 H+
+        -llnl_gamma           4.0    
+        log_k           -15.5862
+	-delta_H	97.1056	kJ/mol	# Calculated enthalpy of reaction	(UO2)3(OH)5+
+#	Enthalpy of formation:	-4389.09 kJ/mol
+        -analytic 1.6004e+002 7.0827e-003 -1.1700e+004 -5.5973e+001 -1.8261e+002
+#       -Range:  0-300
+
+4.0000 H2O + 3.0000 UO2++ + 1.0000 HCO3-  =  (UO2)3(OH)5CO2+ +4.0000 H+
+        -llnl_gamma           4.0    
+        log_k           -9.6194
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	(UO2)3(OH)5CO2+
+#	Enthalpy of formation:	-0 kcal/mol
+ 
+7.0000 H2O + 3.0000 UO2++  =  (UO2)3(OH)7- +7.0000 H+
+        -llnl_gamma           4.0    
+        log_k           -31.0508
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	(UO2)3(OH)7-
+#	Enthalpy of formation:	-0 kcal/mol
+ 
+3.0000 UO2++ + 3.0000 H2O + 1.0000 HCO3-  =  (UO2)3O(OH)2(HCO3)+ +4.0000 H+
+        -llnl_gamma           4.0    
+        log_k           -9.7129
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	(UO2)3O(OH)2(HCO3)+
+#	Enthalpy of formation:	-0 kcal/mol
+ 
+7.0000 H2O + 4.0000 UO2++  =  (UO2)4(OH)7+ +7.0000 H+
+        -llnl_gamma           4.0    
+        log_k           -21.9508
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	(UO2)4(OH)7+
+#	Enthalpy of formation:	-0 kcal/mol
+ 
+2.0000 VO++ + 2.0000 H2O  =  (VO)2(OH)2++ +2.0000 H+
+        -llnl_gamma           4.5    
+        log_k           -6.67
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	(VO)2(OH)2+2
+#	Enthalpy of formation:	-0 kcal/mol
+ 
+CH3COO- + H+ = CH3COOH 
+         -llnl_gamma         4.5         
+         log_k        4.7572
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	CH3COOH
+#	Enthalpy of formation:	-0 kcal/mol
+         -analytic    0.96597E+02   0.34535E-01    -0.19753E+04    -0.38593E+02    -0.30850E+02
+#        -Range:  0-300
+
+H+ + 2.000 HCO3- = CH3COO- + 2.0000 O2
+	-llnl_gamma         4.5
+	log_k	-146.7494
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	CH3COO-
+#	Enthalpy of formation:	-0 kcal/mol
+	-analytic	-1.3108E+03	-2.3248E-01	-4.5380E+01	4.9843E+02	6.5945E-01
+#       -Range:  0-300	
+
+2.0000 CH3COOH + 1.0000 Ag+  =  Ag(CH3COO)2- +2.0000 H+
+        -llnl_gamma           4.0    
+        log_k           -8.8716
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Ag(Acetate)2-
+#	Enthalpy of formation:	-0 kcal/mol
+        -analytic -2.8207e+002 -5.3713e-002 9.5343e+003 1.0396e+002 1.4886e+002
+#       -Range:  0-300
+
+2.0000 HCO3- + 1.0000 Ag+  =  Ag(CO3)2--- +2.0000 H+
+        -llnl_gamma           4.0    
+        log_k           -18.5062
+	-delta_H	1.34306	kJ/mol	# Calculated enthalpy of reaction	Ag(CO3)2-3
+#	Enthalpy of formation:	-304.2 kcal/mol
+        -analytic -1.6671e+002 -4.5571e-002 3.7190e+003 6.0341e+001 5.8080e+001
+#       -Range:  0-300
+
+1.0000 Ag+ + 1.0000 CH3COOH  =  AgCH3COO +1.0000 H+
+        -llnl_gamma           3.0    
+        log_k           -4.0264
+	-delta_H	-3.4518	kJ/mol	# Calculated enthalpy of reaction	AgAcetate
+#	Enthalpy of formation:	-91.65 kcal/mol
+        -analytic 6.9069e+000 -1.9415e-003 -1.9953e+003 -2.6175e+000 2.5092e+005
+#       -Range:  0-300
+
+1.0000 HCO3- + 1.0000 Ag+  =  AgCO3- +1.0000 H+
+        -llnl_gamma           4.0    
+        log_k           -7.6416
+	-delta_H	-8.27177	kJ/mol	# Calculated enthalpy of reaction	AgCO3-
+#	Enthalpy of formation:	-141.6 kcal/mol
+        -analytic 6.5598e+000 -1.6477e-004 -4.7079e+002 -5.0807e+000 -7.3484e+000
+#       -Range:  0-300
+
+1.0000 Cl- + 1.0000 Ag+  =  AgCl
+        -llnl_gamma           3.0    
+        log_k           +3.2971
+	-delta_H	-15.1126	kJ/mol	# Calculated enthalpy of reaction	AgCl
+#	Enthalpy of formation:	-18.27 kcal/mol
+        -analytic 1.0904e+002 3.5492e-002 -1.8455e+003 -4.4502e+001 -2.8830e+001
+#       -Range:  0-300
+
+2.0000 Cl- + 1.0000 Ag+  =  AgCl2-
+        -llnl_gamma           4.0    
+        log_k           +5.2989
+	-delta_H	-27.3592	kJ/mol	# Calculated enthalpy of reaction	AgCl2-
+#	Enthalpy of formation:	-61.13 kcal/mol
+        -analytic 9.2164e+001 4.0261e-002 -1.6597e+002 -3.9721e+001 -2.6171e+000
+#       -Range:  0-300
+
+3.0000 Cl- + 1.0000 Ag+  =  AgCl3--
+        -llnl_gamma           4.0    
+        log_k           +5.1310
+	-delta_H	-47.7645	kJ/mol	# Calculated enthalpy of reaction	AgCl3-2
+#	Enthalpy of formation:	-105.94 kcal/mol
+        -analytic 4.3732e+000 2.9568e-002 3.9818e+003 -8.6428e+000 6.2131e+001
+#       -Range:  0-300
+
+4.0000 Cl- + 1.0000 Ag+  =  AgCl4---
+        -llnl_gamma           4.0    
+        log_k           +3.8050
+	-delta_H	-32.4804	kJ/mol	# Calculated enthalpy of reaction	AgCl4-3
+#	Enthalpy of formation:	-142.22 kcal/mol
+        -analytic -1.6176e+001 2.9523e-002 0.0000e+000 0.0000e+000 9.9602e+005
+#       -Range:  0-300
+
+1.0000 F- + 1.0000 Ag+  =  AgF
+        -llnl_gamma           3.0    
+        log_k           -0.1668
+	-delta_H	-9.298	kJ/mol	# Calculated enthalpy of reaction	AgF
+#	Enthalpy of formation:	-238.895 kJ/mol
+        -analytic -6.6024e+001 -2.2350e-002 1.9514e+003 2.6663e+001 3.3160e+001
+#       -Range:  0-200
+
+1.0000 NO3- + 1.0000 Ag+  =  AgNO3
+        -llnl_gamma           3.0    
+        log_k           -0.1979
+	-delta_H	4.45178	kJ/mol	# Calculated enthalpy of reaction	AgNO3
+#	Enthalpy of formation:	-23.09 kcal/mol
+        -analytic 7.3866e+001 2.6050e-002 -1.5923e+003 -3.0904e+001 -2.4868e+001
+#       -Range:  0-300
+
+2.0000 CH3COOH + 1.0000 Al+++  =  Al(CH3COO)2+ +2.0000 H+
+        -llnl_gamma           4.0    
+        log_k           -5.595
+	-delta_H	-46.8566	kJ/mol	# Calculated enthalpy of reaction	Al(Acetate)2+
+#	Enthalpy of formation:	-372.08 kcal/mol
+        -analytic -4.2528e+001 2.1431e-003 3.1658e+002 1.1585e+001 5.8604e+005
+#       -Range:  0-300
+
+2.0000 H2O + 1.0000 Al+++  =  Al(OH)2+ +2.0000 H+
+        -llnl_gamma           4.0    
+        log_k           -10.5945
+	-delta_H	98.2822	kJ/mol	# Calculated enthalpy of reaction	Al(OH)2+
+#	Enthalpy of formation:	-241.825 kcal/mol
+        -analytic 4.4036e+001 2.0168e-002 -5.5455e+003 -1.6987e+001 -8.6545e+001
+#       -Range:  0-300
+
+2.0000 SO4-- + 1.0000 Al+++  =  Al(SO4)2-
+        -llnl_gamma           4.0    
+        log_k           +4.9000
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Al(SO4)2-
+#	Enthalpy of formation:	-0 kcal/mol
+ 
+28.0000 H2O + 13.0000 Al+++  =  Al13O4(OH)24+7 +32.0000 H+
+        -llnl_gamma           6.0    
+        log_k           -98.73
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Al13O4(OH)24+7
+#	Enthalpy of formation:	-0 kcal/mol
+ 
+2.0000 H2O + 2.0000 Al+++  =  Al2(OH)2++++ +2.0000 H+
+        -llnl_gamma           5.5    
+        log_k           -7.6902
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Al2(OH)2+4
+#	Enthalpy of formation:	-0 kcal/mol
+ 
+4.0000 H2O + 3.0000 Al+++  =  Al3(OH)4+5 +4.0000 H+
+        -llnl_gamma           6.0    
+        log_k           -13.8803
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Al3(OH)4+5
+#	Enthalpy of formation:	-0 kcal/mol
+ 
+1.0000 Al+++ + 1.0000 CH3COOH  =  AlCH3COO++ +1.0000 H+
+        -llnl_gamma           4.5    
+        log_k           -2.6923
+	-delta_H	-18.1962	kJ/mol	# Calculated enthalpy of reaction	AlAcetate+2
+#	Enthalpy of formation:	-249.13 kcal/mol
+        -analytic -1.9847e+001 2.0058e-003 -2.3653e+002 5.5454e+000 3.2362e+005
+#       -Range:  0-300
+
+1.0000 F- + 1.0000 Al+++  =  AlF++
+        -llnl_gamma           4.5    
+        log_k           +7.0000
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	AlF+2
+#	Enthalpy of formation:	-0 kcal/mol
+ 
+2.0000 F- + 1.0000 Al+++  =  AlF2+
+        -llnl_gamma           4.0    
+        log_k           +12.6000
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	AlF2+
+#	Enthalpy of formation:	-0 kcal/mol
+ 
+3.0000 F- + 1.0000 Al+++  =  AlF3
+        -llnl_gamma           3.0    
+        log_k           +16.7000
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	AlF3
+#	Enthalpy of formation:	-0 kcal/mol
+ 
+4.0000 F- + 1.0000 Al+++  =  AlF4-
+        -llnl_gamma           4.0    
+        log_k           +19.1000
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	AlF4-
+#	Enthalpy of formation:	-0 kcal/mol
+ 
+1.0000 HPO4-- + 1.0000 H+ + 1.0000 Al+++  =  AlH2PO4++
+        -llnl_gamma           4.5    
+        log_k           +3.1000
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	AlH2PO4+2
+#	Enthalpy of formation:	-0 kcal/mol
+ 
+1.0000 HPO4-- + 1.0000 Al+++  =  AlHPO4+
+        -llnl_gamma           4.0    
+        log_k           +7.4000
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	AlHPO4+
+#	Enthalpy of formation:	-0 kcal/mol
+ 
+2.0000 H2O + 1.0000 Al+++  =  AlO2- +4.0000 H+
+        -llnl_gamma           4.0    
+        log_k           -22.8833
+	-delta_H	180.899	kJ/mol	# Calculated enthalpy of reaction	AlO2-
+#	Enthalpy of formation:	-222.079 kcal/mol
+        -analytic 1.0803e+001 -3.4379e-003 -9.7391e+003 0.0000e+000 0.0000e+000
+#       -Range:  0-300
+
+1.0000 H2O + 1.0000 Al+++  =  AlOH++ +1.0000 H+
+        -llnl_gamma           4.5    
+        log_k           -4.9571
+	-delta_H	49.798	kJ/mol	# Calculated enthalpy of reaction	AlOH+2
+#	Enthalpy of formation:	-185.096 kcal/mol
+        -analytic -2.6224e-001 8.8816e-003 -1.8686e+003 -4.3195e-001 -2.9158e+001
+#       -Range:  0-300
+
+1.0000 SO4-- + 1.0000 Al+++  =  AlSO4+
+        -llnl_gamma           4.0    
+        log_k           +3.0100
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	AlSO4+
+#	Enthalpy of formation:	-0 kcal/mol
+ 
+2.0000 HCO3- + 1.0000 Am+++  =  Am(CO3)2- +2.0000 H+
+        -llnl_gamma           4.0    
+        log_k           -8.3868
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Am(CO3)2-
+#	Enthalpy of formation:	-0 kcal/mol
+ 
+3.0000 HCO3- + 1.0000 Am+++  =  Am(CO3)3--- +3.0000 H+
+        -llnl_gamma           4.0    
+        log_k           -15.8302
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Am(CO3)3-3
+#	Enthalpy of formation:	-0 kcal/mol
+ 
+5.0000 HCO3- + 1.0000 Am++++  =  Am(CO3)5-6 +5.0000 H+
+        -llnl_gamma           4.0    
+        log_k           -12.409
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Am(CO3)5-6
+#	Enthalpy of formation:	-0 kcal/mol
+ 
+2.0000 H2O + 1.0000 Am+++  =  Am(OH)2+ +2.0000 H+
+        -llnl_gamma           4.0    
+        log_k           -14.1145
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Am(OH)2+
+#	Enthalpy of formation:	-0 kcal/mol
+ 
+3.0000 H2O + 1.0000 Am+++  =  Am(OH)3 +3.0000 H+
+        -llnl_gamma           3.0    
+        log_k           -25.7218
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Am(OH)3
+#	Enthalpy of formation:	-0 kcal/mol
+ 
+2.0000 SO4-- + 1.0000 Am+++  =  Am(SO4)2-
+        -llnl_gamma           4.0    
+        log_k           +5.2407
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Am(SO4)2-
+#	Enthalpy of formation:	-0 kcal/mol
+ 
+1.0000 HCO3- + 1.0000 Am+++  =  AmCO3+ +1.0000 H+
+        -llnl_gamma           4.0    
+        log_k           -2.5434
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	AmCO3+
+#	Enthalpy of formation:	-0 kcal/mol
+ 
+1.0000 Cl- + 1.0000 Am+++  =  AmCl++
+        -llnl_gamma           4.5    
+        log_k           +1.0374
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	AmCl+2
+#	Enthalpy of formation:	-0 kcal/mol
+ 
+1.0000 F- + 1.0000 Am+++  =  AmF++
+        -llnl_gamma           4.5    
+        log_k           +3.3601
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	AmF+2
+#	Enthalpy of formation:	-0 kcal/mol
+ 
+2.0000 F- + 1.0000 Am+++  =  AmF2+
+        -llnl_gamma           4.0    
+        log_k           +5.7204
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	AmF2+
+#	Enthalpy of formation:	-0 kcal/mol
+ 
+1.0000 HPO4-- + 1.0000 H+ + 1.0000 Am+++  =  AmH2PO4++
+        -llnl_gamma           4.5    
+        log_k           +11.4119
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	AmH2PO4+2
+#	Enthalpy of formation:	-0 kcal/mol
+ 
+1.0000 N3- + 1.0000 Am+++  =  AmN3++
+        -llnl_gamma           4.5    
+        log_k           +1.6699
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	AmN3+2
+#	Enthalpy of formation:	-0 kcal/mol
+ 
+1.0000 NO3- + 1.0000 Am+++  =  AmNO3++
+        -llnl_gamma           4.5    
+        log_k           +1.3104
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	AmNO3+2
+#	Enthalpy of formation:	-0 kcal/mol
+ 
+1.0000 H2O + 1.0000 Am+++  =  AmOH++ +1.0000 H+
+        -llnl_gamma           4.5    
+        log_k           -6.4072
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	AmOH+2
+#	Enthalpy of formation:	-0 kcal/mol
+ 
+1.0000 SO4-- + 1.0000 Am+++  =  AmSO4+
+        -llnl_gamma           4.0    
+        log_k           +3.7703
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	AmSO4+
+#	Enthalpy of formation:	-0 kcal/mol
+ 
+1.0000 H2AsO3- + 1.0000 H+  =  As(OH)3
+        -llnl_gamma           3.0    
+        log_k           +9.2048
+	-delta_H	-27.4054	kJ/mol	# Calculated enthalpy of reaction	As(OH)3
+#	Enthalpy of formation:	-742.2 kJ/mol
+        -analytic 1.3020e+002 4.7513e-002 -1.1999e+003 -5.2993e+001 -2.0422e+001
+#       -Range:  0-200
+
+1.0000 H2AsO3- = AsO2- +1.0000 H2O
+        -llnl_gamma           4.0    
+        log_k            0.0111 
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	AsO2-
+#	Enthalpy of formation:	-0 kcal/mol
+        -analytic -2.1509e+001   -1.7680e-002   -1.9261e+001    1.0841e+001   -2.9404e-001
+#       -Range:  0-300
+
+1.0000 H2AsO3-  =  AsO2OH-- +1.0000 H+
+        -llnl_gamma           4.0    
+        log_k           -11.0171
+	-delta_H	25.514	kJ/mol	# Calculated enthalpy of reaction	AsO2OH-2
+#	Enthalpy of formation:	-164.742 kcal/mol
+        -analytic 1.4309e+002 1.8620e-002 -6.8596e+003 -5.5222e+001 -1.0708e+002
+#       -Range:  0-300
+
+1.0000 H2AsO4- + 1.0000 F-  =  AsO3F-- +1.0000 H2O
+        -llnl_gamma           4.0    
+        log_k           +40.2451
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	AsO3F-2
+#	Enthalpy of formation:	-0 kcal/mol
+ 
+1.0000 H2AsO4-  =  AsO4--- +2.0000 H+
+        -llnl_gamma           4.0    
+        log_k           -18.3604
+	-delta_H	21.4198	kJ/mol	# Calculated enthalpy of reaction	AsO4-3
+#	Enthalpy of formation:	-888.14 kJ/mol
+        -analytic -2.4979e+001 -1.2761e-002 2.8369e+003 3.4878e+000 -6.8736e+005
+#       -Range:  0-300
+
+2.0000 CH3COOH + 1.0000 Au+  =  Au(CH3COO)2- +2.0000 H+
+        -llnl_gamma           4.0    
+        log_k           -9.0013
+	-delta_H	-8.91192	kJ/mol	# Calculated enthalpy of reaction	Au(CH3COO)2-
+#	Enthalpy of formation:	-186.75 kcal/mol
+        -analytic -2.2338e+002 -4.6312e-002 7.0942e+003 8.2606e+001 1.1076e+002
+#       -Range:  0-300
+
+1.0000 Au+ + 1.0000 CH3COOH  =  AuCH3COO +1.0000 H+
+        -llnl_gamma           3.0    
+        log_k           -4.3174
+	-delta_H	0.87864	kJ/mol	# Calculated enthalpy of reaction	AuCH3COO
+#	Enthalpy of formation:	-68.31 kcal/mol
+        -analytic -1.1812e+000 -4.1120e-003 -1.4752e+003 4.5665e-001 1.7019e+005
+#       -Range:  0-300
+
+2.0000 B(OH)3  =  B2O(OH)5- +1.0000 H+
+        -llnl_gamma           4.0    
+        log_k           -18.6851
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	B2O(OH)5-
+#	Enthalpy of formation:	-0 kcal/mol
+ 
+2.0000 F- + 1.0000 H+ + 1.0000 B(OH)3  =  BF2(OH)2- +1.0000 H2O
+        -llnl_gamma           4.0    
+        log_k           +6.6174
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	BF2(OH)2-
+#	Enthalpy of formation:	-0 kcal/mol
+ 
+3.0000 F- + 2.0000 H+ + 1.0000 B(OH)3  =  BF3OH- +2.0000 H2O
+        -llnl_gamma           4.0    
+        log_k           +13.1908
+	-delta_H	-178.577	kJ/mol	# Calculated enthalpy of reaction	BF3OH-
+#	Enthalpy of formation:	-403.317 kcal/mol
+        -analytic 3.3411e+002 -3.7303e-002 -8.6507e+003 -1.1345e+002 -1.3508e+002
+#       -Range:  0-300
+
+4.0000 F- + 3.0000 H+ + 1.0000 B(OH)3  =  BF4- +3.0000 H2O
+        -llnl_gamma           4.0    
+        log_k           +18.0049
+	-delta_H	-16.4473	kJ/mol	# Calculated enthalpy of reaction	BF4-
+#	Enthalpy of formation:	-376.4 kcal/mol
+        -analytic 2.5491e+002 1.0443e-001 -3.3332e+003 -1.0378e+002 -5.2087e+001
+#       -Range:  0-300
+
+1.0000 B(OH)3  =  BO2- +1.0000 H+ +1.0000 H2O
+        -llnl_gamma           4.0    
+        log_k           -9.2449
+	-delta_H	16.3302	kJ/mol	# Calculated enthalpy of reaction	BO2-
+#	Enthalpy of formation:	-184.6 kcal/mol
+        -analytic -1.0500e+002 -3.3447e-002 1.4706e+003 4.0724e+001 2.2978e+001
+#       -Range:  0-300
+
+2.0000 CH3COOH + 1.0000 Ba++  =  Ba(CH3COO)2 +2.0000 H+
+        -llnl_gamma           3.0    
+        log_k           -8.0118
+	-delta_H	11.255	kJ/mol	# Calculated enthalpy of reaction	Ba(CH3COO)2
+#	Enthalpy of formation:	-358.01 kcal/mol
+        -analytic -1.4566e+001 3.1394e-004 -3.9564e+003 5.1906e+000 6.1407e+005
+#       -Range:  0-300
+
+1.0000 O_phthalate-2 + 1.0000 Ba++  =  Ba(O_phthalate)
+        -llnl_gamma           3.0    
+        log_k           +2.3300
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Ba(O_phthalate)
+#	Enthalpy of formation:	-0 kcal/mol
+ 
+1.0000 H2O + 1.0000 Ba++ + 1.0000 B(OH)3  =  BaB(OH)4+ +1.0000 H+
+        -llnl_gamma           4.0    
+        log_k           -7.8012
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	BaB(OH)4+
+#	Enthalpy of formation:	-0 kcal/mol
+ 
+1.0000 Ba++ + 1.0000 CH3COOH  =  BaCH3COO+ +1.0000 H+
+        -llnl_gamma           4.0    
+        log_k           -3.7677
+	-delta_H	7.322	kJ/mol	# Calculated enthalpy of reaction	BaCH3COO+
+#	Enthalpy of formation:	-242.85 kcal/mol
+        -analytic -1.5623e+001 2.9282e-003 -3.9534e+002 4.3959e+000 1.2829e+005
+#       -Range:  0-300
+
+1.0000 HCO3- + 1.0000 Ba++  =  BaCO3 +1.0000 H+
+        -llnl_gamma           3.0    
+        log_k           -7.6834
+	-delta_H	31.5808	kJ/mol	# Calculated enthalpy of reaction	BaCO3
+#	Enthalpy of formation:	-285.85 kcal/mol
+        -analytic 2.1878e+002 5.2368e-002 -8.2472e+003 -8.6644e+001 -1.2875e+002
+#       -Range:  0-300
+
+1.0000 Cl- + 1.0000 Ba++  =  BaCl+
+        -llnl_gamma           4.0    
+        log_k           -0.4977
+	-delta_H	11.142	kJ/mol	# Calculated enthalpy of reaction	BaCl+
+#	Enthalpy of formation:	-165.77 kcal/mol
+        -analytic 1.1016e+002 4.2325e-002 -2.8039e+003 -4.6010e+001 -4.3785e+001
+#       -Range:  0-300
+
+1.0000 F- + 1.0000 Ba++  =  BaF+
+        -llnl_gamma           4.0    
+        log_k           -0.1833
+	-delta_H	8.95376	kJ/mol	# Calculated enthalpy of reaction	BaF+
+#	Enthalpy of formation:	-206.51 kcal/mol
+        -analytic 1.0349e+002 4.0336e-002 -2.5195e+003 -4.3334e+001 -3.9346e+001
+#       -Range:  0-300
+
+1.0000 NO3- + 1.0000 Ba++  =  BaNO3+
+        -llnl_gamma           4.0    
+        log_k           +0.9000
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	BaNO3+
+#	Enthalpy of formation:	-0 kcal/mol
+ 
+1.0000 H2O + 1.0000 Ba++  =  BaOH+ +1.0000 H+
+        -llnl_gamma           4.0    
+        log_k           -13.47
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	BaOH+
+#	Enthalpy of formation:	-0 kcal/mol
+ 
+2.0000 CH3COOH + 1.0000 Be++  =  Be(CH3COO)2 +2.0000 H+
+        -llnl_gamma           3.0    
+        log_k           -6.8023
+	-delta_H	-52.4255	kJ/mol	# Calculated enthalpy of reaction	Be(CH3COO)2
+#	Enthalpy of formation:	-336.23 kcal/mol
+        -analytic -3.5242e+001 5.1285e-003 -4.8914e+002 8.2862e+000 7.1774e+005
+#       -Range:  0-300
+
+1.0000 Be++ + 1.0000 CH3COOH  =  BeCH3COO+ +1.0000 H+
+        -llnl_gamma           4.0    
+        log_k           -3.1079
+	-delta_H	-22.761	kJ/mol	# Calculated enthalpy of reaction	BeCH3COO+
+#	Enthalpy of formation:	-213.04 kcal/mol
+        -analytic -1.9418e+001 5.2172e-004 -8.5071e+001 5.2755e+000 3.0215e+005
+#       -Range:  0-300
+
+2.0000 H2O + 1.0000 Be++  =  BeO2-- +4.0000 H+
+        -llnl_gamma           4.0    
+        log_k           -32.161
+	-delta_H	163.737	kJ/mol	# Calculated enthalpy of reaction	BeO2-2
+#	Enthalpy of formation:	-189 kcal/mol
+        -analytic 7.0860e+000 -3.8474e-002 -1.1400e+004 4.2138e+000 -1.7789e+002
+#       -Range:  0-300
+
+2.0000 H+ + 2.0000 Br- + 0.5000 O2  =  Br2 +1.0000 H2O
+        -llnl_gamma           3.0    
+        log_k           +5.6834
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Br2
+#	Enthalpy of formation:	-0 kcal/mol
+ 
+1.0000 HCO3- + 1.0000 H+  =  CO2 +1.0000 H2O
+        -CO2_llnl_gamma
+        log_k           +6.3447
+	-delta_H	-9.7027	kJ/mol	# Calculated enthalpy of reaction	CO2
+#	Enthalpy of formation:	-98.9 kcal/mol
+        -analytic -1.0534e+001 2.1746e-002 2.5216e+003 7.9125e-001 3.9351e+001
+#       -Range:  0-300
+
+1.0000 HCO3-  =  CO3-- +1.0000 H+
+        -llnl_gamma           4.5    
+        log_k           -10.3288
+	-delta_H	14.6984	kJ/mol	# Calculated enthalpy of reaction	CO3-2
+#	Enthalpy of formation:	-161.385 kcal/mol
+        -analytic -6.9958e+001 -3.3526e-002 -7.0846e+001 2.8224e+001 -1.0849e+000
+#       -Range:  0-300
+
+2.0000 CH3COOH + 1.0000 Ca++  =  Ca(CH3COO)2 +2.0000 H+
+        -llnl_gamma           3.0    
+        log_k           -7.3814
+	-delta_H	-2.7196	kJ/mol	# Calculated enthalpy of reaction	Ca(CH3COO)2
+#	Enthalpy of formation:	-362.65 kcal/mol
+        -analytic -1.0320e+001 4.0012e-003 -3.6281e+003 2.4421e+000 7.0175e+005
+#       -Range:  0-300
+
+1.0000 O_phthalate-2 + 1.0000 Ca++  =  Ca(O_phthalate)
+        -llnl_gamma           3.0    
+        log_k           +2.4200
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Ca(O_phthalate)
+#	Enthalpy of formation:	-0 kcal/mol
+ 
+1.0000 H2O + 1.0000 Ca++ + 1.0000 B(OH)3  =  CaB(OH)4+ +1.0000 H+
+        -llnl_gamma           4.0    
+        log_k           -7.4222
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	CaB(OH)4+
+#	Enthalpy of formation:	-0 kcal/mol
+ 
+1.0000 Ca++ + 1.0000 CH3COOH  =  CaCH3COO+ +1.0000 H+
+        -llnl_gamma           4.0    
+        log_k           -3.8263
+	-delta_H	1.17152	kJ/mol	# Calculated enthalpy of reaction	CaCH3COO+
+#	Enthalpy of formation:	-245.62 kcal/mol
+        -analytic -8.8826e+000 3.1672e-003 -1.0764e+003 2.0526e+000 2.3599e+005
+#       -Range:  0-300
+
+1.0000 HCO3- + 1.0000 Ca++  =  CaCO3 +1.0000 H+
+        -llnl_gamma           3.0    
+        log_k           -7.0017
+	-delta_H	30.5767	kJ/mol	# Calculated enthalpy of reaction	CaCO3
+#	Enthalpy of formation:	-287.39 kcal/mol
+        -analytic 2.3045e+002 5.5350e-002 -8.5056e+003 -9.1096e+001 -1.3279e+002
+#       -Range:  0-300
+
+1.0000 Cl- + 1.0000 Ca++  =  CaCl+
+        -llnl_gamma           4.0    
+        log_k           -0.6956
+	-delta_H	2.02087	kJ/mol	# Calculated enthalpy of reaction	CaCl+
+#	Enthalpy of formation:	-169.25 kcal/mol
+        -analytic 8.1498e+001 3.8387e-002 -1.3763e+003 -3.5968e+001 -2.1501e+001
+#       -Range:  0-300
+
+2.0000 Cl- + 1.0000 Ca++  =  CaCl2
+        -llnl_gamma           3.0    
+        log_k           -0.6436
+	-delta_H	-5.8325	kJ/mol	# Calculated enthalpy of reaction	CaCl2
+#	Enthalpy of formation:	-211.06 kcal/mol
+        -analytic 1.8178e+002 7.6910e-002 -3.1088e+003 -7.8760e+001 -4.8563e+001
+#       -Range:  0-300
+
+1.0000 F- + 1.0000 Ca++  =  CaF+
+        -llnl_gamma           4.0    
+        log_k           +0.6817
+	-delta_H	5.6484	kJ/mol	# Calculated enthalpy of reaction	CaF+
+#	Enthalpy of formation:	-208.6 kcal/mol
+        -analytic 7.8058e+001 3.8276e-002 -1.3289e+003 -3.4071e+001 -2.0759e+001
+#       -Range:  0-300
+
+1.0000 HPO4-- + 1.0000 H+ + 1.0000 Ca++  =  CaH2PO4+
+        -llnl_gamma           4.0    
+        log_k           +1.4000
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	CaH2PO4+
+#	Enthalpy of formation:	-0 kcal/mol
+ 
+1.0000 HCO3- + 1.0000 Ca++  =  CaHCO3+
+        -llnl_gamma           4.0    
+        log_k           +1.0467
+	-delta_H	1.45603	kJ/mol	# Calculated enthalpy of reaction	CaHCO3+
+#	Enthalpy of formation:	-294.35 kcal/mol
+        -analytic 5.5985e+001 3.4639e-002 -3.6972e+002 -2.5864e+001 -5.7859e+000
+#       -Range:  0-300
+
+1.0000 HPO4-- + 1.0000 Ca++  =  CaHPO4
+        -llnl_gamma           3.0    
+        log_k           +2.7400
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	CaHPO4
+#	Enthalpy of formation:	-0 kcal/mol
+ 
+1.0000 NO3- + 1.0000 Ca++  =  CaNO3+
+        -llnl_gamma           4.0    
+        log_k           +0.7000
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	CaNO3+
+#	Enthalpy of formation:	-0 kcal/mol
+ 
+1.0000 H2O + 1.0000 Ca++  =  CaOH+ +1.0000 H+
+        -llnl_gamma           4.0    
+        log_k           -12.85
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	CaOH+
+#	Enthalpy of formation:	-0 kcal/mol
+ 
+2.0000 HPO4-- + 1.0000 Ca++  =  CaP2O7-- +1.0000 H2O
+        -llnl_gamma           4.0    
+        log_k           +3.0537
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	CaP2O7-2
+#	Enthalpy of formation:	-0 kcal/mol
+ 
+1.0000 HPO4-- + 1.0000 Ca++  =  CaPO4- +1.0000 H+
+        -llnl_gamma           4.0    
+        log_k           -5.8618
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	CaPO4-
+#	Enthalpy of formation:	-0 kcal/mol
+ 
+1.0000 SO4-- + 1.0000 Ca++  =  CaSO4
+        -llnl_gamma           3.0    
+        log_k           +2.1111
+	-delta_H	5.4392	kJ/mol	# Calculated enthalpy of reaction	CaSO4
+#	Enthalpy of formation:	-345.9 kcal/mol
+        -analytic 2.8618e+002 8.4084e-002 -7.6880e+003 -1.1449e+002 -1.2005e+002
+#       -Range:  0-300
+
+2.0000 CH3COOH + 1.0000 Cd++  =  Cd(CH3COO)2 +2.0000 H+
+        -llnl_gamma           3.0    
+        log_k           -6.3625
+	-delta_H	-17.4891	kJ/mol	# Calculated enthalpy of reaction	Cd(CH3COO)2
+#	Enthalpy of formation:	-254.52 kcal/mol
+        -analytic -1.9344e+001 2.5894e-003 -3.2847e+003 5.8489e+000 7.8041e+005
+#       -Range:  0-300
+
+3.0000 CH3COOH + 1.0000 Cd++  =  Cd(CH3COO)3- +3.0000 H+
+        -llnl_gamma           4.0    
+        log_k           -10.8558
+	-delta_H	-40.0409	kJ/mol	# Calculated enthalpy of reaction	Cd(CH3COO)3-
+#	Enthalpy of formation:	-376.01 kcal/mol
+        -analytic 4.8290e+001 -3.4317e-003 -1.5122e+004 -1.3203e+001 2.2479e+006
+#       -Range:  0-300
+
+4.0000 CH3COOH + 1.0000 Cd++  =  Cd(CH3COO)4-- +4.0000 H+
+        -llnl_gamma           4.0    
+        log_k           -16.9163
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Cd(CH3COO)4-2
+#	Enthalpy of formation:	-0 kcal/mol
+ 
+ 2.0000 Cyanide- + 1.0000 Cd++  =  Cd(Cyanide)2
+         -llnl_gamma           3.0    
+         log_k           +10.3551
+ 	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Cd(Cyanide)2
+ #	Enthalpy of formation:	-0 kcal/mol
+  
+ 3.0000 Cyanide- + 1.0000 Cd++  =  Cd(Cyanide)3-
+         -llnl_gamma           4.0    
+         log_k           +14.8191
+ 	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Cd(Cyanide)3-
+ #	Enthalpy of formation:	-0 kcal/mol
+  
+ 4.0000 Cyanide- + 1.0000 Cd++  =  Cd(Cyanide)4--
+         -llnl_gamma           4.0    
+         log_k           +18.2670
+ 	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Cd(Cyanide)4-2
+ #	Enthalpy of formation:	-0 kcal/mol
+ 
+
+2.0000 HCO3- + 1.0000 Cd++  =  Cd(CO3)2-- +2.0000 H+
+        -llnl_gamma           4.0    
+        log_k           -14.2576
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Cd(CO3)2-2
+#	Enthalpy of formation:	-0 kcal/mol
+ 
+2.0000 N3- + 1.0000 Cd++  =  Cd(N3)2
+        -llnl_gamma           0.0    
+        log_k           +2.4606
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Cd(N3)2
+#	Enthalpy of formation:	-0 kcal/mol
+ 
+3.0000 N3- + 1.0000 Cd++  =  Cd(N3)3-
+        -llnl_gamma           4.0    
+        log_k           +3.1263
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Cd(N3)3-
+#	Enthalpy of formation:	-0 kcal/mol
+ 
+4.0000 N3- + 1.0000 Cd++  =  Cd(N3)4--
+        -llnl_gamma           4.0    
+        log_k           +3.4942
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Cd(N3)4-2
+#	Enthalpy of formation:	-0 kcal/mol
+ 
+1.0000 NH3 + 1.0000 Cd++  =  Cd(NH3)++
+        -llnl_gamma           4.5    
+        log_k           +2.5295
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Cd(NH3)+2
+#	Enthalpy of formation:	-0 kcal/mol
+ 
+2.0000 NH3 + 1.0000 Cd++  =  Cd(NH3)2++
+        -llnl_gamma           4.5    
+        log_k           +4.8760
+	-delta_H	-27.6533	kJ/mol	# Calculated enthalpy of reaction	Cd(NH3)2+2
+#	Enthalpy of formation:	-266.225 kJ/mol
+        -analytic 1.0738e+002 1.6071e-003 -3.2536e+003 -3.7202e+001 -5.0801e+001
+#       -Range:  0-300
+
+4.0000 NH3 + 1.0000 Cd++  =  Cd(NH3)4++
+        -llnl_gamma           4.5    
+        log_k           +7.2914
+	-delta_H	-49.0684	kJ/mol	# Calculated enthalpy of reaction	Cd(NH3)4+2
+#	Enthalpy of formation:	-450.314 kJ/mol
+        -analytic 1.5670e+002 -9.4949e-003 -5.0986e+003 -5.2316e+001 -7.9603e+001
+#       -Range:  0-300
+
+2.0000 H2O + 1.0000 Cd++  =  Cd(OH)2 +2.0000 H+
+        -llnl_gamma           3.0    
+        log_k           -20.3402
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Cd(OH)2
+#	Enthalpy of formation:	-0 kcal/mol
+ 
+3.0000 H2O + 1.0000 Cd++  =  Cd(OH)3- +3.0000 H+
+        -llnl_gamma           4.0    
+        log_k           -33.2852
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Cd(OH)3-
+#	Enthalpy of formation:	-0 kcal/mol
+ 
+4.0000 H2O + 1.0000 Cd++  =  Cd(OH)4-- +4.0000 H+
+        -llnl_gamma           4.0    
+        log_k           -47.3303
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Cd(OH)4-2
+#	Enthalpy of formation:	-0 kcal/mol
+ 
+1.0000 H2O + 1.0000 Cl- + 1.0000 Cd++  =  Cd(OH)Cl +1.0000 H+
+        -llnl_gamma           3.0    
+        log_k           -7.4328
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Cd(OH)Cl
+#	Enthalpy of formation:	-0 kcal/mol
+ 
+2.0000 Thiocyanate- + 1.0000 Cd++  =  Cd(Thiocyanate)2
+        -llnl_gamma           3.0    
+        log_k           +1.8649
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Cd(Thiocyanate)2
+#	Enthalpy of formation:	-0 kcal/mol
+ 
+3.0000 Thiocyanate- + 1.0000 Cd++  =  Cd(Thiocyanate)3-
+        -llnl_gamma           4.0    
+        log_k           +1.9000
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Cd(Thiocyanate)3-
+#	Enthalpy of formation:	-0 kcal/mol
+ 
+2.0000 Cd++ + 1.0000 H2O  =  Cd2OH+++ +1.0000 H+
+        -llnl_gamma           5.0    
+        log_k           -9.3851
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Cd2OH+3
+#	Enthalpy of formation:	-0 kcal/mol
+ 
+4.0000 H2O + 4.0000 Cd++  =  Cd4(OH)4++++ +4.0000 H+
+        -llnl_gamma           5.5    
+        log_k           -362.1263
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Cd4(OH)4+4
+#	Enthalpy of formation:	-0 kcal/mol
+ 
+1.0000 Cd++ + 1.0000 Br-  =  CdBr+
+        -llnl_gamma           4.0    
+        log_k           +2.1424
+	-delta_H	-3.35588	kJ/mol	# Calculated enthalpy of reaction	CdBr+
+#	Enthalpy of formation:	-200.757 kJ/mol
+        -analytic 1.4922e+002 5.0059e-002 -3.3035e+003 -6.0984e+001 -5.1593e+001
+#       -Range:  0-300
+
+2.0000 Br- + 1.0000 Cd++  =  CdBr2
+        -llnl_gamma           3.0    
+        log_k           +2.8614
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	CdBr2
+#	Enthalpy of formation:	-0 kcal/mol
+ 
+3.0000 Br- + 1.0000 Cd++  =  CdBr3-
+        -llnl_gamma           4.0    
+        log_k           +3.0968
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	CdBr3-
+#	Enthalpy of formation:	-0 kcal/mol
+ 
+1.0000 Cd++ + 1.0000 CH3COOH  =  CdCH3COO+ +1.0000 H+
+        -llnl_gamma           4.0    
+        log_k           -2.8294
+	-delta_H	-7.02912	kJ/mol	# Calculated enthalpy of reaction	CdCH3COO+
+#	Enthalpy of formation:	-135.92 kcal/mol
+        -analytic -8.8425e+000 1.7178e-003 -1.1758e+003 2.4435e+000 3.0321e+005
+#       -Range:  0-300
+
+1.0000 Cd++ + 1.0000 Cyanide-  =  CdCyanide+
+        -llnl_gamma           4.0    
+        log_k           +5.3129
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	CdCyanide+
+#	Enthalpy of formation:	-0 kcal/mol
+ 
+1.0000 HCO3- + 1.0000 Cd++  =  CdCO3 +1.0000 H+
+        -llnl_gamma           3.0    
+        log_k           -7.3288
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	CdCO3
+#	Enthalpy of formation:	-0 kcal/mol
+ 
+1.0000 Cl- + 1.0000 Cd++  =  CdCl+
+        -llnl_gamma           4.0    
+        log_k           +2.7059
+	-delta_H	2.33843	kJ/mol	# Calculated enthalpy of reaction	CdCl+
+#	Enthalpy of formation:	-240.639 kJ/mol
+2.0000 Cl- + 1.0000 Cd++  =  CdCl2
+        -llnl_gamma           3.0    
+        log_k           +3.3384
+	-delta_H	5.1261	kJ/mol	# Calculated enthalpy of reaction	CdCl2
+#	Enthalpy of formation:	-404.931 kJ/mol
+        -analytic 1.4052e+002 4.9221e-002 -3.2625e+003 -5.6946e+001 -5.5451e+001
+#       -Range:  0-200
+
+3.0000 Cl- + 1.0000 Cd++  =  CdCl3-
+        -llnl_gamma           4.0    
+        log_k           +2.7112
+	-delta_H	15.9388	kJ/mol	# Calculated enthalpy of reaction	CdCl3-
+#	Enthalpy of formation:	-561.198 kJ/mol
+        -analytic 3.5108e+002 1.0219e-001 -9.9103e+003 -1.3965e+002 -1.5474e+002
+#       -Range:  0-300
+
+1.0000 HCO3- + 1.0000 Cd++  =  CdHCO3+
+        -llnl_gamma           4.0    
+        log_k           +1.5000
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	CdHCO3+
+#	Enthalpy of formation:	-0 kcal/mol
+ 
+1.0000 I- + 1.0000 Cd++  =  CdI+
+        -llnl_gamma           4.0    
+        log_k           +2.0710
+	-delta_H	-9.02584	kJ/mol	# Calculated enthalpy of reaction	CdI+
+#	Enthalpy of formation:	-141.826 kJ/mol
+        -analytic 1.5019e+002 5.0320e-002 -3.0810e+003 -6.1738e+001 -4.8120e+001
+#       -Range:  0-300
+
+2.0000 I- + 1.0000 Cd++  =  CdI2
+        -llnl_gamma           3.0    
+        log_k           +3.4685
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	CdI2
+#	Enthalpy of formation:	-0 kcal/mol
+ 
+3.0000 I- + 1.0000 Cd++  =  CdI3-
+        -llnl_gamma           4.0    
+        log_k           +4.5506
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	CdI3-
+#	Enthalpy of formation:	-0 kcal/mol
+ 
+4.0000 I- + 1.0000 Cd++  =  CdI4--
+        -llnl_gamma           4.0    
+        log_k           +5.3524
+	-delta_H	-38.8566	kJ/mol	# Calculated enthalpy of reaction	CdI4-2
+#	Enthalpy of formation:	-342.364 kJ/mol
+        -analytic 4.3154e+002 1.4257e-001 -8.4464e+003 -1.7795e+002 -1.3193e+002
+#       -Range:  0-300
+
+1.0000 N3- + 1.0000 Cd++  =  CdN3+
+        -llnl_gamma           4.0    
+        log_k           +1.4970
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	CdN3+
+#	Enthalpy of formation:	-0 kcal/mol
+ 
+1.0000 NO2- + 1.0000 Cd++  =  CdNO2+
+        -llnl_gamma           4.0    
+        log_k           +2.3700
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	CdNO2+
+#	Enthalpy of formation:	-0 kcal/mol
+ 
+1.0000 H2O + 1.0000 Cd++  =  CdOH+ +1.0000 H+
+        -llnl_gamma           4.0    
+        log_k           -10.0751
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	CdOH+
+#	Enthalpy of formation:	-0 kcal/mol
+ 
+2.0000 HPO4-- + 1.0000 Cd++  =  CdP2O7-- +1.0000 H2O
+        -llnl_gamma           4.0    
+        log_k           +4.8094
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	CdP2O7-2
+#	Enthalpy of formation:	-0 kcal/mol
+ 
+1.0000 Thiocyanate- + 1.0000 Cd++  =  CdThiocyanate+
+        -llnl_gamma           4.0    
+        log_k           +1.3218
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	CdThiocyanate+
+#	Enthalpy of formation:	-0 kcal/mol
+ 
+1.0000 SO4-- + 1.0000 Cd++  =  CdSO4
+        -llnl_gamma           3.0    
+        log_k           +0.0028
+	-delta_H	0.20436	kJ/mol	# Calculated enthalpy of reaction	CdSO4
+#	Enthalpy of formation:	-985.295 kJ/mol
+        -analytic -8.9926e+000 -1.9109e-003 2.7454e+002 3.4949e+000 4.6651e+000
+#       -Range:  0-200
+
+1.0000 SeO4-- + 1.0000 Cd++  =  CdSeO4
+        -llnl_gamma           3.0    
+        log_k           +2.2700
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	CdSeO4
+#	Enthalpy of formation:	-0 kcal/mol
+ 
+2.0000 CH3COOH + 1.0000 Ce+++  =  Ce(CH3COO)2+ +2.0000 H+
+        -llnl_gamma           4.0    
+        log_k           -4.8159
+	-delta_H	-22.9702	kJ/mol	# Calculated enthalpy of reaction	Ce(CH3COO)2+
+#	Enthalpy of formation:	-405.09 kcal/mol
+        -analytic -3.4653e+001 2.0716e-004 -6.3400e+002 1.0678e+001 4.8922e+005
+#       -Range:  0-300
+
+3.0000 CH3COOH + 1.0000 Ce+++  =  Ce(CH3COO)3 +3.0000 H+
+        -llnl_gamma           3.0    
+        log_k           -8.151
+	-delta_H	-38.7438	kJ/mol	# Calculated enthalpy of reaction	Ce(CH3COO)3
+#	Enthalpy of formation:	-524.96 kcal/mol
+        -analytic -2.3361e+001 2.3896e-003 -1.8035e+003 5.0888e+000 7.1021e+005
+#       -Range:  0-300
+
+2.0000 HCO3- + 1.0000 Ce+++  =  Ce(CO3)2- +2.0000 H+
+        -llnl_gamma           4.0    
+        log_k           -8.1576
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Ce(CO3)2-
+#	Enthalpy of formation:	-0 kcal/mol
+ 
+2.0000 HPO4-- + 1.0000 Ce+++  =  Ce(HPO4)2-
+        -llnl_gamma           4.0    
+        log_k           +8.7000
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Ce(HPO4)2-
+#	Enthalpy of formation:	-0 kcal/mol
+ 
+2.0000 H2O + 1.0000 Ce++++  =  Ce(OH)2++ +2.0000 H+
+        -llnl_gamma           4.5    
+        log_k           +2.0098
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Ce(OH)2+2
+#	Enthalpy of formation:	-0 kcal/mol
+ 
+2.0000 HPO4-- + 1.0000 Ce+++  =  Ce(PO4)2--- +2.0000 H+
+        -llnl_gamma           4.0    
+        log_k           -6.1437
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Ce(PO4)2-3
+#	Enthalpy of formation:	-0 kcal/mol
+ 
+2.0000 H2O + 2.0000 Ce++++  =  Ce2(OH)2+6 +2.0000 H+
+        -llnl_gamma           6.0    
+        log_k           +3.0098
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Ce2(OH)2+6
+#	Enthalpy of formation:	-0 kcal/mol
+ 
+5.0000 H2O + 3.0000 Ce+++  =  Ce3(OH)5++++ +5.0000 H+
+        -llnl_gamma           5.5    
+        log_k           -33.4754
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Ce3(OH)5+4
+#	Enthalpy of formation:	-0 kcal/mol
+ 
+1.0000 Ce+++ + 1.0000 Br-  =  CeBr++
+        -llnl_gamma           4.5    
+        log_k           +0.3797
+	-delta_H	3.0585	kJ/mol	# Calculated enthalpy of reaction	CeBr+2
+#	Enthalpy of formation:	-195.709 kcal/mol
+        -analytic 7.5790e+001 3.6040e-002 -1.2647e+003 -3.3094e+001 -1.9757e+001
+#       -Range:  0-300
+
+1.0000 Ce+++ + 1.0000 CH3COOH  =  CeCH3COO++ +1.0000 H+
+        -llnl_gamma           4.5    
+        log_k           -2.0304
+	-delta_H	-12.0918	kJ/mol	# Calculated enthalpy of reaction	CeCH3COO+2
+#	Enthalpy of formation:	-286.39 kcal/mol
+        -analytic -1.6080e+001 6.6239e-004 -6.0721e+002 5.0845e+000 2.9512e+005
+#       -Range:  0-300
+
+1.0000 HCO3- + 1.0000 Ce+++  =  CeCO3+ +1.0000 H+
+        -llnl_gamma           4.0    
+        log_k           -2.9284
+	-delta_H	93.345	kJ/mol	# Calculated enthalpy of reaction	CeCO3+
+#	Enthalpy of formation:	-309.988 kcal/mol
+        -analytic 2.3292e+002 5.3153e-002 -7.1180e+003 -9.2061e+001 -1.1114e+002
+#       -Range:  0-300
+
+1.0000 Cl- + 1.0000 Ce+++  =  CeCl++
+        -llnl_gamma           4.5    
+        log_k           +0.3086
+	-delta_H	14.7821	kJ/mol	# Calculated enthalpy of reaction	CeCl+2
+#	Enthalpy of formation:	-203.8 kcal/mol
+        -analytic 8.3534e+001 3.8166e-002 -2.0058e+003 -3.5504e+001 -3.1324e+001
+#       -Range:  0-300
+
+2.0000 Cl- + 1.0000 Ce+++  =  CeCl2+
+        -llnl_gamma           4.0    
+        log_k           +0.0308
+	-delta_H	20.7777	kJ/mol	# Calculated enthalpy of reaction	CeCl2+
+#	Enthalpy of formation:	-242.3 kcal/mol
+        -analytic 2.3011e+002 8.1428e-002 -6.1292e+003 -9.4468e+001 -9.5708e+001
+#       -Range:  0-300
+
+3.0000 Cl- + 1.0000 Ce+++  =  CeCl3
+        -llnl_gamma           3.0    
+        log_k           -0.3936
+	-delta_H	15.4766	kJ/mol	# Calculated enthalpy of reaction	CeCl3
+#	Enthalpy of formation:	-283.5 kcal/mol
+        -analytic 4.4073e+002 1.2994e-001 -1.2308e+004 -1.7722e+002 -1.9218e+002
+#       -Range:  0-300
+
+4.0000 Cl- + 1.0000 Ce+++  =  CeCl4-
+        -llnl_gamma           4.0    
+        log_k           -0.7447
+	-delta_H	-1.95811	kJ/mol	# Calculated enthalpy of reaction	CeCl4-
+#	Enthalpy of formation:	-327.6 kcal/mol
+        -analytic 5.2230e+002 1.3490e-001 -1.4859e+004 -2.0747e+002 -2.3201e+002
+#       -Range:  0-300
+
+1.0000 ClO4- + 1.0000 Ce+++  =  CeClO4++
+        -llnl_gamma           4.5    
+        log_k           +1.9102
+	-delta_H	-49.0197	kJ/mol	# Calculated enthalpy of reaction	CeClO4+2
+#	Enthalpy of formation:	-210.026 kcal/mol
+        -analytic -1.3609e+001 1.8115e-002 3.9869e+003 -1.3033e+000 6.2215e+001
+#       -Range:  0-300
+
+1.0000 F- + 1.0000 Ce+++  =  CeF++
+        -llnl_gamma           4.5    
+        log_k           +4.2221
+	-delta_H	23.2212	kJ/mol	# Calculated enthalpy of reaction	CeF+2
+#	Enthalpy of formation:	-242 kcal/mol
+        -analytic 1.0303e+002 4.1730e-002 -2.8424e+003 -4.1094e+001 -4.4383e+001
+#       -Range:  0-300
+
+2.0000 F- + 1.0000 Ce+++  =  CeF2+
+        -llnl_gamma           4.0    
+        log_k           +7.2714
+	-delta_H	15.0624	kJ/mol	# Calculated enthalpy of reaction	CeF2+
+#	Enthalpy of formation:	-324.1 kcal/mol
+        -analytic 2.5063e+002 8.5224e-002 -6.2219e+003 -1.0017e+002 -9.7160e+001
+#       -Range:  0-300
+
+3.0000 F- + 1.0000 Ce+++  =  CeF3
+        -llnl_gamma           3.0    
+        log_k           +9.5144
+	-delta_H	-6.0668	kJ/mol	# Calculated enthalpy of reaction	CeF3
+#	Enthalpy of formation:	-409.3 kcal/mol
+        -analytic 4.6919e+002 1.3664e-001 -1.1745e+004 -1.8629e+002 -1.8340e+002
+#       -Range:  0-300
+
+4.0000 F- + 1.0000 Ce+++  =  CeF4-
+        -llnl_gamma           4.0    
+        log_k           +11.3909
+	-delta_H	-45.6056	kJ/mol	# Calculated enthalpy of reaction	CeF4-
+#	Enthalpy of formation:	-498.9 kcal/mol
+        -analytic 5.3522e+002 1.3856e-001 -1.2722e+004 -2.1112e+002 -1.9868e+002
+#       -Range:  0-300
+
+1.0000 HPO4-- + 1.0000 H+ + 1.0000 Ce+++  =  CeH2PO4++
+        -llnl_gamma           4.5    
+        log_k           +9.6684
+	-delta_H	-16.2548	kJ/mol	# Calculated enthalpy of reaction	CeH2PO4+2
+#	Enthalpy of formation:	-480.1 kcal/mol
+        -analytic 1.1338e+002 6.3771e-002 5.2908e+001 -4.9649e+001 7.9189e-001
+#       -Range:  0-300
+
+1.0000 HCO3- + 1.0000 Ce+++  =  CeHCO3++
+        -llnl_gamma           4.5    
+        log_k           +1.9190
+	-delta_H	8.77803	kJ/mol	# Calculated enthalpy of reaction	CeHCO3+2
+#	Enthalpy of formation:	-330.2 kcal/mol
+        -analytic 4.4441e+001 3.2077e-002 -3.0714e+002 -2.0622e+001 -4.8060e+000
+#       -Range:  0-300
+
+1.0000 HPO4-- + 1.0000 Ce+++  =  CeHPO4+
+        -llnl_gamma           4.0    
+        log_k           +5.2000
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	CeHPO4+
+#	Enthalpy of formation:	-0 kcal/mol
+ 
+1.0000 IO3- + 1.0000 Ce+++  =  CeIO3++
+        -llnl_gamma           4.5    
+        log_k           +1.9000
+	-delta_H	-21.1627	kJ/mol	# Calculated enthalpy of reaction	CeIO3+2
+#	Enthalpy of formation:	-225.358 kcal/mol
+        -analytic 3.3756e+001 2.8528e-002 1.2847e+003 -1.8042e+001 2.0036e+001
+#       -Range:  0-300
+
+1.0000 NO3- + 1.0000 Ce+++  =  CeNO3++
+        -llnl_gamma           4.5    
+        log_k           +1.3143
+	-delta_H	-26.6563	kJ/mol	# Calculated enthalpy of reaction	CeNO3+2
+#	Enthalpy of formation:	-223.2 kcal/mol
+        -analytic 2.2772e+001 2.5931e-002 1.9950e+003 -1.4490e+001 3.1124e+001
+#       -Range:  0-300
+
+1.0000 H2O + 1.0000 Ce+++  =  CeO+ +2.0000 H+
+        -llnl_gamma           4.0    
+        log_k           -16.4103
+	-delta_H	112.202	kJ/mol	# Calculated enthalpy of reaction	CeO+
+#	Enthalpy of formation:	-208.9 kcal/mol
+        -analytic 1.9881e+002 3.1302e-002 -1.4331e+004 -7.1323e+001 -2.2368e+002
+#       -Range:  0-300
+
+2.0000 H2O + 1.0000 Ce+++  =  CeO2- +4.0000 H+
+        -llnl_gamma           4.0    
+        log_k           -38.758
+	-delta_H	308.503	kJ/mol	# Calculated enthalpy of reaction	CeO2-
+#	Enthalpy of formation:	-230.3 kcal/mol
+        -analytic 1.0059e+002 3.4824e-003 -1.5873e+004 -3.3056e+001 -4.7656e+005
+#       -Range:  0-300
+
+2.0000 H2O + 1.0000 Ce+++  =  CeO2H +3.0000 H+
+        -llnl_gamma           3.0    
+        log_k           -26.1503
+	-delta_H	228.17	kJ/mol	# Calculated enthalpy of reaction	CeO2H
+#	Enthalpy of formation:	-249.5 kcal/mol
+        -analytic 3.5650e+002 4.6708e-002 -2.4320e+004 -1.2731e+002 -3.7959e+002
+#       -Range:  0-300
+
+1.0000 H2O + 1.0000 Ce+++  =  CeOH++ +1.0000 H+
+        -llnl_gamma           4.5    
+        log_k           -8.4206
+	-delta_H	73.2911	kJ/mol	# Calculated enthalpy of reaction	CeOH+2
+#	Enthalpy of formation:	-218.2 kcal/mol
+        -analytic 7.5809e+001 1.2863e-002 -6.7244e+003 -2.6473e+001 -1.0495e+002
+#       -Range:  0-300
+
+1.0000 H2O + 1.0000 Ce++++  =  CeOH+++ +1.0000 H+
+        -llnl_gamma           5.0    
+        log_k           +3.2049
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	CeOH+3
+#	Enthalpy of formation:	-0 kcal/mol
+ 
+1.0000 HPO4-- + 1.0000 Ce+++  =  CePO4 +1.0000 H+
+        -llnl_gamma           3.0    
+        log_k           -0.9718
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	CePO4
+#	Enthalpy of formation:	-0 kcal/mol
+ 
+1.0000 SO4-- + 1.0000 Ce+++  =  CeSO4+
+        -llnl_gamma           4.0    
+        log_k           -3.687
+	-delta_H	19.2464	kJ/mol	# Calculated enthalpy of reaction	CeSO4+
+#	Enthalpy of formation:	-380.2 kcal/mol
+        -analytic 3.0156e+002 8.5149e-002 -1.1025e+004 -1.1866e+002 -1.7213e+002
+#       -Range:  0-300
+
+2.0000 CH3COOH + 1.0000 Co++  =  Co(CH3COO)2 +2.0000 H+
+        -llnl_gamma           3.0    
+        log_k           -7.1468
+	-delta_H	-22.4262	kJ/mol	# Calculated enthalpy of reaction	Co(CH3COO)2
+#	Enthalpy of formation:	-251.46 kcal/mol
+        -analytic -2.0661e+001 2.9014e-003 -2.2146e+003 5.1702e+000 6.4968e+005
+#       -Range:  0-300
+
+3.0000 CH3COOH + 1.0000 Co++  =  Co(CH3COO)3- +3.0000 H+
+        -llnl_gamma           4.0    
+        log_k           -11.281
+	-delta_H	-48.2415	kJ/mol	# Calculated enthalpy of reaction	Co(CH3COO)3-
+#	Enthalpy of formation:	-373.73 kcal/mol
+        -analytic 6.3384e+001 -4.0669e-003 -1.4715e+004 -1.9518e+001 2.1524e+006
+#       -Range:  0-300
+
+2.0000 HS- + 1.0000 Co++  =  Co(HS)2
+        -llnl_gamma           3.0    
+        log_k           +9.0306
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Co(HS)2
+#	Enthalpy of formation:	-0 kcal/mol
+ 
+2.0000 H2O + 1.0000 Co++  =  Co(OH)2 +2.0000 H+
+        -llnl_gamma           3.0    
+        log_k           -18.8
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Co(OH)2
+#	Enthalpy of formation:	-0 kcal/mol
+ 
+4.0000 H2O + 1.0000 Co++  =  Co(OH)4-- +4.0000 H+
+        -llnl_gamma           4.0    
+        log_k           -45.7803
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Co(OH)4-2
+#	Enthalpy of formation:	-0 kcal/mol
+ 
+1.0000 H2O + 2.0000 Co++  =  Co2OH+++ +1.0000 H+
+        -llnl_gamma           5.0    
+        log_k           -11.2
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Co2OH+3
+#	Enthalpy of formation:	-0 kcal/mol
+ 
+4.0000 H2O + 4.0000 Co++  =  Co4(OH)4++++ +4.0000 H+
+        -llnl_gamma           5.5    
+        log_k           -30.3803
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Co4(OH)4+4
+#	Enthalpy of formation:	-0 kcal/mol
+ 
+2.0000 Br- + 1.0000 Co++  =  CoBr2
+        -llnl_gamma           3.0    
+        log_k           -0.0358
+	-delta_H	-0.56568	kJ/mol	# Calculated enthalpy of reaction	CoBr2
+#	Enthalpy of formation:	-301.73 kJ/mol
+        -analytic 5.8731e+000 8.0908e-004 -1.8986e+002 -2.2295e+000 -3.2261e+000
+#       -Range:  0-200
+
+1.0000 Co++ + 1.0000 CH3COOH  =  CoCH3COO+ +1.0000 H+
+        -llnl_gamma           4.0    
+        log_k           -3.2985
+	-delta_H	-8.70272	kJ/mol	# Calculated enthalpy of reaction	CoCH3COO+
+#	Enthalpy of formation:	-132.08 kcal/mol
+        -analytic -5.4858e+000 1.9147e-003 -1.1292e+003 9.0555e-001 2.8223e+005
+#       -Range:  0-300
+
+1.0000 Co++ + 1.0000 Cl-  =  CoCl+
+        -llnl_gamma           4.0    
+        log_k           +0.1547
+	-delta_H	1.71962	kJ/mol	# Calculated enthalpy of reaction	CoCl+
+#	Enthalpy of formation:	-53.422 kcal/mol
+        -analytic 1.5234e+002 5.6958e-002 -3.3258e+003 -6.3849e+001 -5.1942e+001
+#       -Range:  0-300
+
+1.0000 HS- + 1.0000 Co++  =  CoHS+
+        -llnl_gamma           4.0    
+        log_k           +5.9813
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	CoHS+
+#	Enthalpy of formation:	-0 kcal/mol
+ 
+2.0000 I- + 1.0000 Co++  =  CoI2
+        -llnl_gamma           3.0    
+        log_k           -0.0944
+	-delta_H	3.1774	kJ/mol	# Calculated enthalpy of reaction	CoI2
+#	Enthalpy of formation:	-168.785 kJ/mol
+        -analytic 3.6029e+001 1.0128e-002 -1.1219e+003 -1.4301e+001 -1.9064e+001
+#       -Range:  0-200
+
+1.0000 NO3- + 1.0000 Co++  =  CoNO3+
+        -llnl_gamma           4.0    
+        log_k           +0.2000
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	CoNO3+
+#	Enthalpy of formation:	-0 kcal/mol
+ 
+1.0000 Co++ + S2O3-- = CoS2O3
+        -llnl_gamma           3.0    
+        log_k            0.8063
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	CoS2O3
+#	Enthalpy of formation:	-0 kcal/mol
+ 
+1.0000 SO4-- + 1.0000 Co++  =  CoSO4
+        -llnl_gamma           3.0    
+        log_k           +0.0436
+	-delta_H	0.3842	kJ/mol	# Calculated enthalpy of reaction	CoSO4
+#	Enthalpy of formation:	-967.375 kJ/mol
+        -analytic 2.4606e+000 1.0086e-003 -6.1450e+001 -1.0148e+000 -1.0444e+000
+#       -Range:  0-200
+
+1.0000 SeO4-- + 1.0000 Co++  =  CoSeO4
+        -llnl_gamma           3.0    
+        log_k           +2.7000
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	CoSeO4
+#	Enthalpy of formation:	-0 kcal/mol
+ 
+2.0000 H2O + 1.0000 Cr+++  =  Cr(OH)2+ +2.0000 H+
+        -llnl_gamma           4.0    
+        log_k           -9.7
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Cr(OH)2+
+#	Enthalpy of formation:	-0 kcal/mol
+ 
+3.0000 H2O + 1.0000 Cr+++  =  Cr(OH)3 +3.0000 H+
+        -llnl_gamma           3.0    
+        log_k           -18
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Cr(OH)3
+#	Enthalpy of formation:	-0 kcal/mol
+ 
+4.0000 H2O + 1.0000 Cr+++  =  Cr(OH)4- +4.0000 H+
+        -llnl_gamma           4.0    
+        log_k           -27.4
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Cr(OH)4-
+#	Enthalpy of formation:	-0 kcal/mol
+ 
+2.0000 H2O + 2.0000 Cr+++  =  Cr2(OH)2++++ +2.0000 H+
+        -llnl_gamma           5.5    
+        log_k           -5.06
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Cr2(OH)2+4
+#	Enthalpy of formation:	-0 kcal/mol
+ 
+2.0000 H+ + 2.0000 CrO4--  =  Cr2O7-- +1.0000 H2O
+        -llnl_gamma           4.0    
+        log_k           +14.5192
+	-delta_H	-13.8783	kJ/mol	# Calculated enthalpy of reaction	Cr2O7-2
+#	Enthalpy of formation:	-356.2 kcal/mol
+        -analytic 1.3749e+002 6.5773e-002 -7.9472e+002 -5.6525e+001 -1.2441e+001
+#       -Range:  0-300
+
+4.0000 H2O + 3.0000 Cr+++  =  Cr3(OH)4+5 +4.0000 H+
+        -llnl_gamma           6.0    
+        log_k           -8.15
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Cr3(OH)4+5
+#	Enthalpy of formation:	-0 kcal/mol
+ 
+1.0000 Cr+++ + 1.0000 Br-  =  CrBr++
+        -llnl_gamma           4.5    
+        log_k           -2.7813
+	-delta_H	33.564	kJ/mol	# Calculated enthalpy of reaction	CrBr+2
+#	Enthalpy of formation:	-78.018 kcal/mol
+        -analytic 9.4384e+001 3.4704e-002 -3.6750e+003 -3.8461e+001 -5.7373e+001
+#       -Range:  0-300
+
+1.0000 Cr+++ + 1.0000 Cl-  =  CrCl++
+        -llnl_gamma           4.5    
+        log_k           -0.149
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	CrCl+2
+#	Enthalpy of formation:	-0 kcal/mol
+ 
+2.0000 Cl- + 1.0000 Cr+++  =  CrCl2+
+        -llnl_gamma           4.0    
+        log_k           +0.1596
+	-delta_H	41.2919	kJ/mol	# Calculated enthalpy of reaction	CrCl2+
+#	Enthalpy of formation:	-126.997 kcal/mol
+        -analytic 2.0114e+002 7.3878e-002 -6.2218e+003 -8.1677e+001 -9.7144e+001
+#       -Range:  0-300
+
+1.0000 Cl- + 2.000 H+ + 1.0000 CrO4-- = CrO3Cl- + 1.0000 H2O
+        -llnl_gamma           4.0    
+        log_k           7.5270 
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	CrO3Cl-
+#	Enthalpy of formation:	-0 kcal/mol
+        -analytic 2.7423e+002    1.0013e-001   -6.0072e+003   -1.1168e+002   -9.3817e+001
+#       -Range:  0-300
+
+1.0000 H2O + 1.0000 Cr+++  =  CrOH++ +1.0000 H+
+        -llnl_gamma           4.5    
+        log_k           -4
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	CrOH+2
+#	Enthalpy of formation:	-0 kcal/mol
+ 
+2.0000 CH3COOH + 1.0000 Cs+  =  Cs(CH3COO)2- +2.0000 H+
+        -llnl_gamma           4.0    
+        log_k           -9.771
+	-delta_H	1.2552	kJ/mol	# Calculated enthalpy of reaction	Cs(CH3COO)2-
+#	Enthalpy of formation:	-293.57 kcal/mol
+        -analytic -1.6956e+002 -4.0378e-002 4.5773e+003 6.3241e+001 7.1475e+001
+#       -Range:  0-300
+
+1.0000 Cs+ + 1.0000 Br-  =  CsBr
+        -llnl_gamma           3.0    
+        log_k           -0.2712
+	-delta_H	10.9621	kJ/mol	# Calculated enthalpy of reaction	CsBr
+#	Enthalpy of formation:	-88.09 kcal/mol
+        -analytic 1.2064e+002 3.2000e-002 -3.8770e+003 -4.7458e+001 -6.0533e+001
+#       -Range:  0-300
+
+1.0000 Cs+ + 1.0000 CH3COOH  =  CsCH3COO +1.0000 H+
+        -llnl_gamma           3.0    
+        log_k           -4.7352
+	-delta_H	6.0668	kJ/mol	# Calculated enthalpy of reaction	CsCH3COO
+#	Enthalpy of formation:	-176.32 kcal/mol
+        -analytic 2.4280e+001 -2.8642e-003 -3.1339e+003 -8.1616e+000 2.2684e+005
+#       -Range:  0-300
+
+1.0000 Cs+ + 1.0000 Cl-  =  CsCl
+        -llnl_gamma           3.0    
+        log_k           -0.1385
+	-delta_H	2.73215	kJ/mol	# Calculated enthalpy of reaction	CsCl
+#	Enthalpy of formation:	-100.95 kcal/mol
+        -analytic 1.2472e+002 3.3730e-002 -3.9130e+003 -4.9212e+001 -6.1096e+001
+#       -Range:  0-300
+
+1.0000 I- + 1.0000 Cs+  =  CsI
+        -llnl_gamma           3.0    
+        log_k           +0.2639
+	-delta_H	-6.56888	kJ/mol	# Calculated enthalpy of reaction	CsI
+#	Enthalpy of formation:	-76.84 kcal/mol
+        -analytic 1.1555e+002 3.1419e-002 -3.3496e+003 -4.5828e+001 -5.2302e+001
+#       -Range:  0-300
+
+2.0000 CH3COOH + 1.0000 Cu++  =  Cu(CH3COO)2 +2.0000 H+
+        -llnl_gamma           3.0    
+        log_k           -5.8824
+	-delta_H	-25.899	kJ/mol	# Calculated enthalpy of reaction	Cu(CH3COO)2
+#	Enthalpy of formation:	-222.69 kcal/mol
+        -analytic -2.6689e+001 1.8048e-003 -1.8244e+003 7.7008e+000 6.5408e+005
+#       -Range:  0-300
+
+2.0000 CH3COOH + 1.0000 Cu+  =  Cu(CH3COO)2- +2.0000 H+
+        -llnl_gamma           4.0    
+        log_k           -9.2139
+	-delta_H	-19.5476	kJ/mol	# Calculated enthalpy of reaction	Cu(CH3COO)2-
+#	Enthalpy of formation:	-219.74 kcal/mol
+        -analytic -3.2712e+002 -5.9087e-002 1.1386e+004 1.2017e+002 1.7777e+002
+#       -Range:  0-300
+
+3.0000 CH3COOH + 1.0000 Cu++  =  Cu(CH3COO)3- +3.0000 H+
+        -llnl_gamma           4.0    
+        log_k           -9.3788
+	-delta_H	-53.2205	kJ/mol	# Calculated enthalpy of reaction	Cu(CH3COO)3-
+#	Enthalpy of formation:	-345.32 kcal/mol
+        -analytic 3.9475e+001 -6.2867e-003 -1.3233e+004 -1.0643e+001 2.1121e+006
+#       -Range:  0-300
+
+2.0000 HCO3- + 1.0000 Cu++  =  Cu(CO3)2-- +2.0000 H+
+        -llnl_gamma           4.0    
+        log_k           -10.4757
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Cu(CO3)2-2
+#	Enthalpy of formation:	-0 kcal/mol
+ 
+2.0000 NH3 + 1.0000 Cu++  =  Cu(NH3)2++
+        -llnl_gamma           4.5    
+        log_k           +7.4512
+	-delta_H	-45.1269	kJ/mol	# Calculated enthalpy of reaction	Cu(NH3)2+2
+#	Enthalpy of formation:	-142.112 kJ/mol
+        -analytic 1.1526e+002 4.8192e-003 -2.5139e+003 -4.0733e+001 -3.9261e+001
+#       -Range:  0-300
+
+3.0000 NH3 + 1.0000 Cu++  =  Cu(NH3)3++
+        -llnl_gamma           4.5    
+        log_k           +10.2719
+	-delta_H	-67.2779	kJ/mol	# Calculated enthalpy of reaction	Cu(NH3)3+2
+#	Enthalpy of formation:	-245.6 kJ/mol
+        -analytic 1.3945e+002 -3.8236e-004 -2.8137e+003 -4.8336e+001 -4.3946e+001
+#       -Range:  0-300
+
+2.0000 NO2- + 1.0000 Cu++  =  Cu(NO2)2
+        -llnl_gamma           3.0    
+        log_k           +3.0300
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Cu(NO2)2
+#	Enthalpy of formation:	-0 kcal/mol
+ 
+1.0000 Cu+ + 1.0000 CH3COOH  =  CuCH3COO +1.0000 H+
+        -llnl_gamma           3.0    
+        log_k           -4.4274
+	-delta_H	-4.19237	kJ/mol	# Calculated enthalpy of reaction	CuCH3COO
+#	Enthalpy of formation:	-99.97 kcal/mol
+        -analytic 6.3784e+000 -4.5464e-004 -1.9995e+003 -2.8359e+000 2.7224e+005
+#       -Range:  0-300
+
+1.0000 Cu++ + 1.0000 CH3COOH  =  CuCH3COO+ +1.0000 H+
+        -llnl_gamma           4.0    
+        log_k           -2.5252
+	-delta_H	-11.3805	kJ/mol	# Calculated enthalpy of reaction	CuCH3COO+
+#	Enthalpy of formation:	-103.12 kcal/mol
+        -analytic -1.4930e+001 5.1278e-004 -3.4874e+002 4.3605e+000 2.3504e+005
+#       -Range:  0-300
+
+2.0000 H2O + 1.0000 HCO3- + 1.0000 Cu++  =  CuCO3(OH)2-- +3.0000 H+
+        -llnl_gamma           4.0    
+        log_k           -23.444
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	CuCO3(OH)2-2
+#	Enthalpy of formation:	-0 kcal/mol
+ 
+1.0000 HCO3- + 1.0000 Cu++  =  CuCO3 +1.0000 H+
+        -llnl_gamma           3.0    
+        log_k           -3.3735
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	CuCO3
+#	Enthalpy of formation:	-0 kcal/mol
+ 
+1.0000 Cu++ + 1.0000 Cl-  =  CuCl+
+        -llnl_gamma           4.0    
+        log_k           +0.4370
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	CuCl+
+#	Enthalpy of formation:	-0 kcal/mol
+ 
+2.0000 Cl- + 1.0000 Cu++  =  CuCl2
+        -llnl_gamma           3.0    
+        log_k           +0.1585
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	CuCl2
+#	Enthalpy of formation:	-0 kcal/mol
+ 
+2.0000 Cl- + 1.0000 Cu+  =  CuCl2-
+        -llnl_gamma           4.0    
+        log_k           +4.8212
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	CuCl2-
+#	Enthalpy of formation:	-0 kcal/mol
+ 
+3.0000 Cl- + 1.0000 Cu+  =  CuCl3--
+        -llnl_gamma           4.0    
+        log_k           +5.6289
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	CuCl3-2
+#	Enthalpy of formation:	-0 kcal/mol
+ 
+4.0000 Cl- + 1.0000 Cu++  =  CuCl4--
+        -llnl_gamma           4.0    
+        log_k           -4.5681
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	CuCl4-2
+#	Enthalpy of formation:	-0 kcal/mol
+ 
+1.0000 F- + 1.0000 Cu++  =  CuF+
+        -llnl_gamma           4.0    
+        log_k           +1.2000
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	CuF+
+#	Enthalpy of formation:	-0 kcal/mol
+ 
+1.0000 HPO4-- + 1.0000 H+ + 1.0000 Cu++  =  CuH2PO4+
+        -llnl_gamma           4.0    
+        log_k           +8.9654
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	CuH2PO4+
+#	Enthalpy of formation:	-0 kcal/mol
+ 
+1.0000 HPO4-- + 1.0000 Cu++  =  CuHPO4
+        -llnl_gamma           3.0    
+        log_k           +4.0600
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	CuHPO4
+#	Enthalpy of formation:	-0 kcal/mol
+ 
+1.0000 NH3 + 1.0000 Cu++  =  CuNH3++
+        -llnl_gamma           4.5    
+        log_k           +4.0400
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	CuNH3+2
+#	Enthalpy of formation:	-0 kcal/mol
+ 
+1.0000 NO2- + 1.0000 Cu++  =  CuNO2+
+        -llnl_gamma           4.0    
+        log_k           +2.0200
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	CuNO2+
+#	Enthalpy of formation:	-0 kcal/mol
+ 
+2.0000 H2O + 1.0000 Cu++  =  CuO2-- +4.0000 H+
+        -llnl_gamma           4.0    
+        log_k           -39.4497
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	CuO2-2
+#	Enthalpy of formation:	-0 kcal/mol
+ 
+1.0000 H2O + 1.0000 Cu++  =  CuOH+ +1.0000 H+
+        -llnl_gamma           4.0    
+        log_k           -7.2875
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	CuOH+
+#	Enthalpy of formation:	-0 kcal/mol
+ 
+1.0000 HPO4-- + 1.0000 Cu++  =  CuPO4- +1.0000 H+
+        -llnl_gamma           4.0    
+        log_k           -2.4718
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	CuPO4-
+#	Enthalpy of formation:	-0 kcal/mol
+ 
+1.0000 SO4-- + 1.0000 Cu++  =  CuSO4
+        -llnl_gamma           0.0    
+        log_k           +2.3600
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	CuSO4
+#	Enthalpy of formation:	-0 kcal/mol
+ 
+2.0000 CH3COOH + 1.0000 Dy+++  =  Dy(CH3COO)2+ +2.0000 H+
+        -llnl_gamma           4.0    
+        log_k           -4.9625
+	-delta_H	-29.3298	kJ/mol	# Calculated enthalpy of reaction	Dy(CH3COO)2+
+#	Enthalpy of formation:	-405.71 kcal/mol
+        -analytic -2.7249e+001 2.7507e-003 -1.7500e+003 7.9356e+000 6.8668e+005
+#       -Range:  0-300
+
+3.0000 CH3COOH + 1.0000 Dy+++  =  Dy(CH3COO)3 +3.0000 H+
+        -llnl_gamma           3.0    
+        log_k           -8.3489
+	-delta_H	-49.4549	kJ/mol	# Calculated enthalpy of reaction	Dy(CH3COO)3
+#	Enthalpy of formation:	-526.62 kcal/mol
+        -analytic -2.4199e+001 6.2065e-003 -2.8937e+003 5.0176e+000 1.0069e+006
+#       -Range:  0-300
+
+2.0000 HCO3- + 1.0000 Dy+++  =  Dy(CO3)2- +2.0000 H+
+        -llnl_gamma           4.0    
+        log_k           -7.4576
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Dy(CO3)2-
+#	Enthalpy of formation:	-0 kcal/mol
+ 
+2.0000 HPO4-- + 1.0000 Dy+++  =  Dy(HPO4)2-
+        -llnl_gamma           4.0    
+        log_k           +9.8000
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Dy(HPO4)2-
+#	Enthalpy of formation:	-0 kcal/mol
+ 
+# Redundant with DyO2-
+#4.0000 H2O + 1.0000 Dy+++  =  Dy(OH)4- +4.0000 H+
+#        -llnl_gamma           4.0    
+#        log_k           -33.4803
+#	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Dy(OH)4-
+#	Enthalpy of formation:	-0 kcal/mol
+ 
+2.0000 HPO4-- + 1.0000 Dy+++  =  Dy(PO4)2--- +2.0000 H+
+        -llnl_gamma           4.0    
+        log_k           -3.4437
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Dy(PO4)2-3
+#	Enthalpy of formation:	-0 kcal/mol
+ 
+2.0000 SO4-- + 1.0000 Dy+++  =  Dy(SO4)2-
+        -llnl_gamma           4.0    
+        log_k           +5.0000
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Dy(SO4)2-
+#	Enthalpy of formation:	-0 kcal/mol
+ 
+1.0000 Dy+++ + 1.0000 CH3COOH  =  DyCH3COO++ +1.0000 H+
+        -llnl_gamma           4.5    
+        log_k           -2.1037
+	-delta_H	-14.8532	kJ/mol	# Calculated enthalpy of reaction	DyCH3COO+2
+#	Enthalpy of formation:	-286.15 kcal/mol
+        -analytic -1.3635e+001 1.7329e-003 -9.4636e+002 4.0900e+000 3.6282e+005
+#       -Range:  0-300
+
+1.0000 HCO3- + 1.0000 Dy+++  =  DyCO3+ +1.0000 H+
+        -llnl_gamma           4.0    
+        log_k           -2.3324
+	-delta_H	89.1108	kJ/mol	# Calculated enthalpy of reaction	DyCO3+
+#	Enthalpy of formation:	-310.1 kcal/mol
+        -analytic 2.3742e+002 5.4342e-002 -6.9953e+003 -9.3949e+001 -1.0922e+002
+#       -Range:  0-300
+
+1.0000 Dy+++ + 1.0000 Cl-  =  DyCl++
+        -llnl_gamma           4.5    
+        log_k           +0.2353
+	-delta_H	13.5269	kJ/mol	# Calculated enthalpy of reaction	DyCl+2
+#	Enthalpy of formation:	-203.2 kcal/mol
+        -analytic 6.9134e+001 3.7129e-002 -1.3839e+003 -3.0432e+001 -2.1615e+001
+#       -Range:  0-300
+
+2.0000 Cl- + 1.0000 Dy+++  =  DyCl2+
+        -llnl_gamma           4.0    
+        log_k           -0.0425
+	-delta_H	17.4305	kJ/mol	# Calculated enthalpy of reaction	DyCl2+
+#	Enthalpy of formation:	-242.2 kcal/mol
+        -analytic 1.8868e+002 7.7901e-002 -4.3528e+003 -7.9735e+001 -6.7978e+001
+#       -Range:  0-300
+
+3.0000 Cl- + 1.0000 Dy+++  =  DyCl3
+        -llnl_gamma           3.0    
+        log_k           -0.4669
+	-delta_H	8.78222	kJ/mol	# Calculated enthalpy of reaction	DyCl3
+#	Enthalpy of formation:	-284.2 kcal/mol
+        -analytic 3.6761e+002 1.2471e-001 -9.0651e+003 -1.5147e+002 -1.4156e+002
+#       -Range:  0-300
+
+4.0000 Cl- + 1.0000 Dy+++  =  DyCl4-
+        -llnl_gamma           4.0    
+        log_k           -0.8913
+	-delta_H	-14.0917	kJ/mol	# Calculated enthalpy of reaction	DyCl4-
+#	Enthalpy of formation:	-329.6 kcal/mol
+        -analytic 3.9134e+002 1.2288e-001 -9.2351e+003 -1.6078e+002 -1.4422e+002
+#       -Range:  0-300
+
+1.0000 F- + 1.0000 Dy+++  =  DyF++
+        -llnl_gamma           4.5    
+        log_k           +4.6619
+	-delta_H	23.2212	kJ/mol	# Calculated enthalpy of reaction	DyF+2
+#	Enthalpy of formation:	-241.1 kcal/mol
+        -analytic 9.1120e+001 4.1193e-002 -2.3302e+003 -3.6734e+001 -3.6388e+001
+#       -Range:  0-300
+
+2.0000 F- + 1.0000 Dy+++  =  DyF2+
+        -llnl_gamma           4.0    
+        log_k           +8.1510
+	-delta_H	12.552	kJ/mol	# Calculated enthalpy of reaction	DyF2+
+#	Enthalpy of formation:	-323.8 kcal/mol
+        -analytic 2.1325e+002 8.2483e-002 -4.5864e+003 -8.6587e+001 -7.1629e+001
+#       -Range:  0-300
+
+3.0000 F- + 1.0000 Dy+++  =  DyF3
+        -llnl_gamma           3.0    
+        log_k           +10.7605
+	-delta_H	-11.9244	kJ/mol	# Calculated enthalpy of reaction	DyF3
+#	Enthalpy of formation:	-409.8 kcal/mol
+        -analytic 3.9766e+002 1.3143e-001 -8.5607e+003 -1.6056e+002 -1.3370e+002
+#       -Range:  0-300
+
+4.0000 F- + 1.0000 Dy+++  =  DyF4-
+        -llnl_gamma           4.0    
+        log_k           +12.8569
+	-delta_H	-57.3208	kJ/mol	# Calculated enthalpy of reaction	DyF4-
+#	Enthalpy of formation:	-500.8 kcal/mol
+        -analytic 4.1672e+002 1.2922e-001 -7.4445e+003 -1.6867e+002 -1.1629e+002
+#       -Range:  0-300
+
+1.0000 HPO4-- + 1.0000 H+ + 1.0000 Dy+++  =  DyH2PO4++
+        -llnl_gamma           4.5    
+        log_k           +9.3751
+	-delta_H	-18.3468	kJ/mol	# Calculated enthalpy of reaction	DyH2PO4+2
+#	Enthalpy of formation:	-479.7 kcal/mol
+        -analytic 9.8183e+001 6.2578e-002 7.1784e+002 -4.4383e+001 1.1172e+001
+#       -Range:  0-300
+
+1.0000 HCO3- + 1.0000 Dy+++  =  DyHCO3++
+        -llnl_gamma           4.5    
+        log_k           +1.6991
+	-delta_H	7.10443	kJ/mol	# Calculated enthalpy of reaction	DyHCO3+2
+#	Enthalpy of formation:	-329.7 kcal/mol
+        -analytic 2.8465e+001 3.0703e-002 3.9229e+002 -1.5036e+001 6.1127e+000
+#       -Range:  0-300
+
+1.0000 HPO4-- + 1.0000 Dy+++  =  DyHPO4+
+        -llnl_gamma           4.0    
+        log_k           +5.8000
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	DyHPO4+
+#	Enthalpy of formation:	-0 kcal/mol
+ 
+1.0000 NO3- + 1.0000 Dy+++  =  DyNO3++
+        -llnl_gamma           4.5    
+        log_k           +0.1415
+	-delta_H	-30.4219	kJ/mol	# Calculated enthalpy of reaction	DyNO3+2
+#	Enthalpy of formation:	-223.2 kcal/mol
+        -analytic 6.4353e+000 2.4556e-002 2.5866e+003 -8.9975e+000 4.0359e+001
+#       -Range:  0-300
+
+1.0000 H2O + 1.0000 Dy+++  =  DyO+ +2.0000 H+
+        -llnl_gamma           4.0    
+        log_k           -16.1171
+	-delta_H	108.018	kJ/mol	# Calculated enthalpy of reaction	DyO+
+#	Enthalpy of formation:	-209 kcal/mol
+        -analytic 1.9069e+002 3.0358e-002 -1.3796e+004 -6.8532e+001 -2.1532e+002
+#       -Range:  0-300
+
+2.0000 H2O + 1.0000 Dy+++  =  DyO2- +4.0000 H+
+        -llnl_gamma           4.0    
+        log_k           -33.4804
+	-delta_H	273.776	kJ/mol	# Calculated enthalpy of reaction	DyO2-
+#	Enthalpy of formation:	-237.7 kcal/mol
+        -analytic 7.7395e+001 4.4204e-004 -1.3570e+004 -2.4546e+001 -4.2320e+005
+#       -Range:  0-300
+
+2.0000 H2O + 1.0000 Dy+++  =  DyO2H +3.0000 H+
+        -llnl_gamma           3.0    
+        log_k           -24.8309
+	-delta_H	217.71	kJ/mol	# Calculated enthalpy of reaction	DyO2H
+#	Enthalpy of formation:	-251.1 kcal/mol
+        -analytic 3.3576e+002 4.6004e-002 -2.2868e+004 -1.2027e+002 -3.5693e+002
+#       -Range:  0-300
+
+1.0000 H2O + 1.0000 Dy+++  =  DyOH++ +1.0000 H+
+        -llnl_gamma           4.5    
+        log_k           -7.8342
+	-delta_H	76.6383	kJ/mol	# Calculated enthalpy of reaction	DyOH+2
+#	Enthalpy of formation:	-216.5 kcal/mol
+        -analytic 7.0856e+001 1.2473e-002 -6.2419e+003 -2.4841e+001 -9.7420e+001
+#       -Range:  0-300
+
+1.0000 HPO4-- + 1.0000 Dy+++  =  DyPO4 +1.0000 H+
+        -llnl_gamma           3.0    
+        log_k           +0.1782
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	DyPO4
+#	Enthalpy of formation:	-0 kcal/mol
+ 
+1.0000 SO4-- + 1.0000 Dy+++  =  DySO4+
+        -llnl_gamma           4.0    
+        log_k           +3.6430
+	-delta_H	20.5016	kJ/mol	# Calculated enthalpy of reaction	DySO4+
+#	Enthalpy of formation:	-379 kcal/mol
+        -analytic 3.0672e+002 8.6459e-002 -9.0386e+003 -1.2063e+002 -1.4113e+002
+#       -Range:  0-300
+
+2.0000 CH3COOH + 1.0000 Er+++  =  Er(CH3COO)2+ +2.0000 H+
+        -llnl_gamma           4.0    
+        log_k           -4.9844
+	-delta_H	-32.8026	kJ/mol	# Calculated enthalpy of reaction	Er(CH3COO)2+
+#	Enthalpy of formation:	-408.54 kcal/mol
+        -analytic -3.1458e+001 1.4715e-003 -1.0556e+003 9.1586e+000 6.1669e+005
+#       -Range:  0-300
+
+3.0000 CH3COOH + 1.0000 Er+++  =  Er(CH3COO)3 +3.0000 H+
+        -llnl_gamma           3.0    
+        log_k           -8.3783
+	-delta_H	-55.187	kJ/mol	# Calculated enthalpy of reaction	Er(CH3COO)3
+#	Enthalpy of formation:	-529.99 kcal/mol
+        -analytic -2.1575e+001 5.9740e-003 -2.0489e+003 3.3624e+000 8.8933e+005
+#       -Range:  0-300
+
+2.0000 HCO3- + 1.0000 Er+++  =  Er(CO3)2- +2.0000 H+
+        -llnl_gamma           4.0    
+        log_k           -7.2576
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Er(CO3)2-
+#	Enthalpy of formation:	-0 kcal/mol
+ 
+2.0000 HPO4-- + 1.0000 Er+++  =  Er(HPO4)2-
+        -llnl_gamma           4.0    
+        log_k           +10.0000
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Er(HPO4)2-
+#	Enthalpy of formation:	-0 kcal/mol
+ 
+# Redundant with ErO2-
+#4.0000 H2O + 1.0000 Er+++  =  Er(OH)4- +4.0000 H+
+#        -llnl_gamma           4.0    
+#        log_k           -32.5803
+#	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Er(OH)4-
+#	Enthalpy of formation:	-0 kcal/mol
+ 
+2.0000 HPO4-- + 1.0000 Er+++  =  Er(PO4)2--- +2.0000 H+
+        -llnl_gamma           4.0    
+        log_k           -3.2437
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Er(PO4)2-3
+#	Enthalpy of formation:	-0 kcal/mol
+ 
+2.0000 SO4-- + 1.0000 Er+++  =  Er(SO4)2-
+        -llnl_gamma           4.0    
+        log_k           +5.0000
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Er(SO4)2-
+#	Enthalpy of formation:	-0 kcal/mol
+ 
+1.0000 Er+++ + 1.0000 CH3COOH  =  ErCH3COO++ +1.0000 H+
+        -llnl_gamma           4.5    
+        log_k           -2.1184
+	-delta_H	-16.4013	kJ/mol	# Calculated enthalpy of reaction	ErCH3COO+2
+#	Enthalpy of formation:	-288.52 kcal/mol
+        -analytic -1.2519e+001 1.5558e-003 -8.5344e+002 3.5918e+000 3.4888e+005
+#       -Range:  0-300
+
+1.0000 HCO3- + 1.0000 Er+++  =  ErCO3+ +1.0000 H+
+        -llnl_gamma           4.0    
+        log_k           -2.1858
+	-delta_H	87.0188	kJ/mol	# Calculated enthalpy of reaction	ErCO3+
+#	Enthalpy of formation:	-312.6 kcal/mol
+        -analytic 2.3838e+002 5.4549e-002 -6.9433e+003 -9.4373e+001 -1.0841e+002
+#       -Range:  0-300
+
+1.0000 Er+++ + 1.0000 Cl-  =  ErCl++
+        -llnl_gamma           4.5    
+        log_k           +0.3086
+	-delta_H	12.6901	kJ/mol	# Calculated enthalpy of reaction	ErCl+2
+#	Enthalpy of formation:	-205.4 kcal/mol
+        -analytic 7.4113e+001 3.7462e-002 -1.5300e+003 -3.2257e+001 -2.3896e+001
+#       -Range:  0-300
+
+2.0000 Cl- + 1.0000 Er+++  =  ErCl2+
+        -llnl_gamma           4.0    
+        log_k           -0.0425
+	-delta_H	15.3385	kJ/mol	# Calculated enthalpy of reaction	ErCl2+
+#	Enthalpy of formation:	-244.7 kcal/mol
+        -analytic 2.0259e+002 7.8907e-002 -4.8271e+003 -8.4835e+001 -7.5382e+001
+#       -Range:  0-300
+
+3.0000 Cl- + 1.0000 Er+++  =  ErCl3
+        -llnl_gamma           3.0    
+        log_k           -0.4669
+	-delta_H	5.01662	kJ/mol	# Calculated enthalpy of reaction	ErCl3
+#	Enthalpy of formation:	-287.1 kcal/mol
+        -analytic 3.9721e+002 1.2757e-001 -1.0045e+004 -1.6244e+002 -1.5686e+002
+#       -Range:  0-300
+
+4.0000 Cl- + 1.0000 Er+++  =  ErCl4-
+        -llnl_gamma           4.0    
+        log_k           -0.8913
+	-delta_H	-20.7861	kJ/mol	# Calculated enthalpy of reaction	ErCl4-
+#	Enthalpy of formation:	-333.2 kcal/mol
+        -analytic 4.3471e+002 1.2627e-001 -1.0669e+004 -1.7677e+002 -1.6660e+002
+#       -Range:  0-300
+
+1.0000 F- + 1.0000 Er+++  =  ErF++
+        -llnl_gamma           4.5    
+        log_k           +4.7352
+	-delta_H	24.058	kJ/mol	# Calculated enthalpy of reaction	ErF+2
+#	Enthalpy of formation:	-242.9 kcal/mol
+        -analytic 9.7079e+001 4.1707e-002 -2.6028e+003 -3.8805e+001 -4.0643e+001
+#       -Range:  0-300
+
+2.0000 F- + 1.0000 Er+++  =  ErF2+
+        -llnl_gamma           4.0    
+        log_k           +8.2976
+	-delta_H	12.9704	kJ/mol	# Calculated enthalpy of reaction	ErF2+
+#	Enthalpy of formation:	-325.7 kcal/mol
+        -analytic 2.2892e+002 8.3842e-002 -5.2174e+003 -9.2172e+001 -8.1481e+001
+#       -Range:  0-300
+
+3.0000 F- + 1.0000 Er+++  =  ErF3
+        -llnl_gamma           3.0    
+        log_k           +10.9071
+	-delta_H	-12.3428	kJ/mol	# Calculated enthalpy of reaction	ErF3
+#	Enthalpy of formation:	-411.9 kcal/mol
+        -analytic 4.2782e+002 1.3425e-001 -9.7064e+003 -1.7148e+002 -1.5158e+002
+#       -Range:  0-300
+
+4.0000 F- + 1.0000 Er+++  =  ErF4-
+        -llnl_gamma           4.0    
+        log_k           +13.0768
+	-delta_H	-60.2496	kJ/mol	# Calculated enthalpy of reaction	ErF4-
+#	Enthalpy of formation:	-503.5 kcal/mol
+        -analytic 4.6524e+002 1.3372e-001 -9.1895e+003 -1.8636e+002 -1.4353e+002
+#       -Range:  0-300
+
+1.0000 HPO4-- + 1.0000 H+ + 1.0000 Er+++  =  ErH2PO4++
+        -llnl_gamma           4.5    
+        log_k           +9.4484
+	-delta_H	-20.4388	kJ/mol	# Calculated enthalpy of reaction	ErH2PO4+2
+#	Enthalpy of formation:	-482.2 kcal/mol
+        -analytic 1.0254e+002 6.2786e-002 6.3590e+002 -4.6029e+001 9.8920e+000
+#       -Range:  0-300
+
+1.0000 HCO3- + 1.0000 Er+++  =  ErHCO3++
+        -llnl_gamma           4.5    
+        log_k           +1.7724
+	-delta_H	5.01243	kJ/mol	# Calculated enthalpy of reaction	ErHCO3+2
+#	Enthalpy of formation:	-332.2 kcal/mol
+        -analytic 3.2450e+001 3.0822e-002 3.1601e+002 -1.6528e+001 4.9212e+000
+#       -Range:  0-300
+
+1.0000 HPO4-- + 1.0000 Er+++  =  ErHPO4+
+        -llnl_gamma           4.0    
+        log_k           +5.9000
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	ErHPO4+
+#	Enthalpy of formation:	-0 kcal/mol
+ 
+1.0000 NO3- + 1.0000 Er+++  =  ErNO3++
+        -llnl_gamma           4.5    
+        log_k           +0.1415
+	-delta_H	-33.7691	kJ/mol	# Calculated enthalpy of reaction	ErNO3+2
+#	Enthalpy of formation:	-226 kcal/mol
+        -analytic 1.0381e+001 2.4710e-002 2.5752e+003 -1.0596e+001 4.0181e+001
+#       -Range:  0-300
+
+1.0000 H2O + 1.0000 Er+++  =  ErO+ +2.0000 H+
+        -llnl_gamma           4.0    
+        log_k           -15.9705
+	-delta_H	105.508	kJ/mol	# Calculated enthalpy of reaction	ErO+
+#	Enthalpy of formation:	-211.6 kcal/mol
+        -analytic 1.7556e+002 2.8655e-002 -1.3134e+004 -6.3050e+001 -2.0499e+002
+#       -Range:  0-300
+
+2.0000 H2O + 1.0000 Er+++  =  ErO2- +4.0000 H+
+        -llnl_gamma           4.0    
+        log_k           -32.6008
+	-delta_H	266.245	kJ/mol	# Calculated enthalpy of reaction	ErO2-
+#	Enthalpy of formation:	-241.5 kcal/mol
+        -analytic 1.4987e+002 9.1241e-003 -1.8521e+004 -4.9740e+001 -2.8905e+002
+#       -Range:  0-300
+
+2.0000 H2O + 1.0000 Er+++  =  ErO2H +3.0000 H+
+        -llnl_gamma           3.0    
+        log_k           -24.3178
+	-delta_H	212.689	kJ/mol	# Calculated enthalpy of reaction	ErO2H
+#	Enthalpy of formation:	-254.3 kcal/mol
+        -analytic 3.1493e+002 4.4381e-002 -2.1821e+004 -1.1287e+002 -3.4059e+002
+#       -Range:  0-300
+
+1.0000 H2O + 1.0000 Er+++  =  ErOH++ +1.0000 H+
+        -llnl_gamma           4.5    
+        log_k           -7.7609
+	-delta_H	74.5463	kJ/mol	# Calculated enthalpy of reaction	ErOH+2
+#	Enthalpy of formation:	-219 kcal/mol
+        -analytic 5.7142e+001 1.0986e-002 -5.6684e+003 -1.9867e+001 -8.8467e+001
+#       -Range:  0-300
+
+1.0000 HPO4-- + 1.0000 Er+++  =  ErPO4 +1.0000 H+
+        -llnl_gamma           3.0    
+        log_k           +0.3782
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	ErPO4
+#	Enthalpy of formation:	-0 kcal/mol
+ 
+1.0000 SO4-- + 1.0000 Er+++  =  ErSO4+
+        -llnl_gamma           4.0    
+        log_k           +3.5697
+	-delta_H	20.3008	kJ/mol	# Calculated enthalpy of reaction	ErSO4+
+#	Enthalpy of formation:	-381.048 kcal/mol
+        -analytic 3.0363e+002 8.5667e-002 -8.9667e+003 -1.1942e+002 -1.4001e+002
+#       -Range:  0-300
+
+2.0000 CH3COOH + 1.0000 Eu+++  =  Eu(CH3COO)2+ +2.0000 H+
+        -llnl_gamma           4.0    
+        log_k           -4.6912
+	-delta_H	-28.3257	kJ/mol	# Calculated enthalpy of reaction	Eu(CH3COO)2+
+#	Enthalpy of formation:	-383.67 kcal/mol
+        -analytic -2.7589e+001 1.5772e-003 -1.1008e+003 7.9899e+000 5.6652e+005
+#       -Range:  0-300
+
+3.0000 CH3COOH + 1.0000 Eu+++  =  Eu(CH3COO)3 +3.0000 H+
+        -llnl_gamma           3.0    
+        log_k           -7.9824
+	-delta_H	-47.3629	kJ/mol	# Calculated enthalpy of reaction	Eu(CH3COO)3
+#	Enthalpy of formation:	-504.32 kcal/mol
+        -analytic -3.7470e+001 1.9276e-003 -1.0318e+003 9.7078e+000 7.4558e+005
+#       -Range:  0-300
+
+2.0000 HCO3- + 1.0000 Eu+++  =  Eu(CO3)2- +2.0000 H+
+        -llnl_gamma           4.0    
+        log_k           -8.3993
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Eu(CO3)2-
+#	Enthalpy of formation:	-0 kcal/mol
+ 
+3.0000 HCO3- + 1.0000 Eu+++  =  Eu(CO3)3--- +3.0000 H+
+        -llnl_gamma           4.0    
+        log_k           -16.8155
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Eu(CO3)3-3
+#	Enthalpy of formation:	-0 kcal/mol
+ 
+2.0000 HPO4-- + 1.0000 Eu+++  =  Eu(HPO4)2-
+        -llnl_gamma           4.0    
+        log_k           +9.6000
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Eu(HPO4)2-
+#	Enthalpy of formation:	-0 kcal/mol
+ 
+# Redundant with EuO+
+#2.0000 H2O + 1.0000 Eu+++  =  Eu(OH)2+ +2.0000 H+
+#        -llnl_gamma           4.0    
+#        log_k           -14.8609
+#	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Eu(OH)2+
+##	Enthalpy of formation:	-0 kcal/mol
+ 
+2.0000 H2O + 1.0000 HCO3- + 1.0000 Eu+++  =  Eu(OH)2CO3- +3.0000 H+
+        -llnl_gamma           4.0    
+        log_k           -17.8462
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Eu(OH)2CO3-
+#	Enthalpy of formation:	-0 kcal/mol
+ 
+# Redundant with EuO2H
+#3.0000 H2O + 1.0000 Eu+++  =  Eu(OH)3 +3.0000 H+
+#        -llnl_gamma           3.0    
+#        log_k           -24.1253
+#	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Eu(OH)3
+##	Enthalpy of formation:	-0 kcal/mol
+ 
+# Redundant with EuO2-
+#4.0000 H2O + 1.0000 Eu+++  =  Eu(OH)4- +4.0000 H+
+#        -llnl_gamma           4.0    
+#        log_k           -36.5958
+#	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Eu(OH)4-
+##	Enthalpy of formation:	-0 kcal/mol
+ 
+2.0000 HPO4-- + 1.0000 Eu+++  =  Eu(PO4)2--- +2.0000 H+
+        -llnl_gamma           4.0    
+        log_k           -3.9837
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Eu(PO4)2-3
+#	Enthalpy of formation:	-0 kcal/mol
+ 
+2.0000 SO4-- + 1.0000 Eu+++  =  Eu(SO4)2-
+        -llnl_gamma           4.0    
+        log_k           +5.4693
+	-delta_H	25.627	kJ/mol	# Calculated enthalpy of reaction	Eu(SO4)2-
+#	Enthalpy of formation:	-2399 kJ/mol
+        -analytic 4.5178e+002 1.2285e-001 -1.3400e+004 -1.7697e+002 -2.0922e+002
+#       -Range:  0-300
+
+2.0000 H2O + 2.0000 Eu+++  =  Eu2(OH)2++++ +2.0000 H+
+        -llnl_gamma           5.5    
+        log_k           -6.9182
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Eu2(OH)2+4
+#	Enthalpy of formation:	-0 kcal/mol
+ 
+1.0000 Eu+++ + 1.0000 Br-  =  EuBr++
+        -llnl_gamma           4.5    
+        log_k           +0.5572
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	EuBr+2
+#	Enthalpy of formation:	-0 kcal/mol
+ 
+2.0000 Br- + 1.0000 Eu+++  =  EuBr2+
+        -llnl_gamma           4.0    
+        log_k           +0.2145
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	EuBr2+
+#	Enthalpy of formation:	-0 kcal/mol
+ 
+1.0000 Eu+++ + 1.0000 BrO3-  =  EuBrO3++
+        -llnl_gamma           4.5    
+        log_k           +4.5823
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	EuBrO3+2
+#	Enthalpy of formation:	-0 kcal/mol
+ 
+1.0000 Eu+++ + 1.0000 CH3COOH  =  EuCH3COO++ +1.0000 H+
+        -llnl_gamma           4.5    
+        log_k           -1.9571
+	-delta_H	-14.5603	kJ/mol	# Calculated enthalpy of reaction	EuCH3COO+2
+#	Enthalpy of formation:	-264.28 kcal/mol
+        -analytic -1.5090e+001 1.0352e-003 -6.4435e+002 4.6225e+000 3.1649e+005
+#       -Range:  0-300
+
+1.0000 HCO3- + 1.0000 Eu+++  =  EuCO3+ +1.0000 H+
+        -llnl_gamma           4.0    
+        log_k           -2.4057
+	-delta_H	90.7844	kJ/mol	# Calculated enthalpy of reaction	EuCO3+
+#	Enthalpy of formation:	-287.9 kcal/mol
+        -analytic 2.3548e+002 5.3819e-002 -6.9908e+003 -9.3137e+001 -1.0915e+002
+#       -Range:  0-300
+
+1.0000 Eu++ + 1.0000 Cl-  =  EuCl+
+        -llnl_gamma           4.0    
+        log_k           +0.3819
+	-delta_H	8.50607	kJ/mol	# Calculated enthalpy of reaction	EuCl+
+#	Enthalpy of formation:	-164 kcal/mol
+        -analytic 6.8695e+001 3.7619e-002 -1.0809e+003 -3.0665e+001 -1.6887e+001
+#       -Range:  0-300
+
+1.0000 Eu+++ + 1.0000 Cl-  =  EuCl++
+        -llnl_gamma           4.5    
+        log_k           +0.3086
+	-delta_H	13.9453	kJ/mol	# Calculated enthalpy of reaction	EuCl+2
+#	Enthalpy of formation:	-181.3 kcal/mol
+        -analytic 7.9275e+001 3.7878e-002 -1.7895e+003 -3.4041e+001 -2.7947e+001
+#       -Range:  0-300
+
+2.0000 Cl- + 1.0000 Eu++  =  EuCl2
+        -llnl_gamma           3.0    
+        log_k           +1.2769
+	-delta_H	5.71534	kJ/mol	# Calculated enthalpy of reaction	EuCl2
+#	Enthalpy of formation:	-204.6 kcal/mol
+        -analytic 1.0474e+002 6.7132e-002 -7.0448e+002 -4.8928e+001 -1.1024e+001
+#       -Range:  0-300
+
+2.0000 Cl- + 1.0000 Eu+++  =  EuCl2+
+        -llnl_gamma           4.0    
+        log_k           -0.0425
+	-delta_H	18.6857	kJ/mol	# Calculated enthalpy of reaction	EuCl2+
+#	Enthalpy of formation:	-220.1 kcal/mol
+        -analytic 2.1758e+002 8.0336e-002 -5.5499e+003 -9.0087e+001 -8.6665e+001
+#       -Range:  0-300
+
+3.0000 Cl- + 1.0000 Eu+++  =  EuCl3
+        -llnl_gamma           3.0    
+        log_k           -0.4669
+	-delta_H	11.2926	kJ/mol	# Calculated enthalpy of reaction	EuCl3
+#	Enthalpy of formation:	-261.8 kcal/mol
+        -analytic 4.2075e+002 1.2890e-001 -1.1288e+004 -1.7043e+002 -1.7627e+002
+#       -Range:  0-300
+
+3.0000 Cl- + 1.0000 Eu++  =  EuCl3-
+        -llnl_gamma           4.0    
+        log_k           +2.0253
+	-delta_H	-3.76978	kJ/mol	# Calculated enthalpy of reaction	EuCl3-
+#	Enthalpy of formation:	-246.8 kcal/mol
+        -analytic 1.1546e+001 6.4683e-002 3.7299e+003 -1.6672e+001 5.8196e+001
+#       -Range:  0-300
+
+4.0000 Cl- + 1.0000 Eu+++  =  EuCl4-
+        -llnl_gamma           4.0    
+        log_k           -0.8913
+	-delta_H	-9.90771	kJ/mol	# Calculated enthalpy of reaction	EuCl4-
+#	Enthalpy of formation:	-306.8 kcal/mol
+        -analytic 4.8122e+002 1.3081e-001 -1.2950e+004 -1.9302e+002 -2.0222e+002
+#       -Range:  0-300
+
+4.0000 Cl- + 1.0000 Eu++  =  EuCl4--
+        -llnl_gamma           4.0    
+        log_k           +2.8470
+	-delta_H	-19.9493	kJ/mol	# Calculated enthalpy of reaction	EuCl4-2
+#	Enthalpy of formation:	-290.6 kcal/mol
+        -analytic -1.2842e+002 5.0789e-002 9.8815e+003 3.3565e+001 1.5423e+002
+#       -Range:  0-300
+
+1.0000 F- + 1.0000 Eu++  =  EuF+
+        -llnl_gamma           4.0    
+        log_k           -1.3487
+	-delta_H	16.9452	kJ/mol	# Calculated enthalpy of reaction	EuF+
+#	Enthalpy of formation:	-202.2 kcal/mol
+        -analytic 6.2412e+001 3.5839e-002 -1.3660e+003 -2.8223e+001 -2.1333e+001
+#       -Range:  0-300
+
+1.0000 F- + 1.0000 Eu+++  =  EuF++
+        -llnl_gamma           4.5    
+        log_k           +4.4420
+	-delta_H	23.6396	kJ/mol	# Calculated enthalpy of reaction	EuF+2
+#	Enthalpy of formation:	-219.2 kcal/mol
+        -analytic 1.0063e+002 4.1834e-002 -2.7355e+003 -4.0195e+001 -4.2714e+001
+#       -Range:  0-300
+
+2.0000 F- + 1.0000 Eu++  =  EuF2
+        -llnl_gamma           3.0    
+        log_k           -2.0378
+	-delta_H	17.5728	kJ/mol	# Calculated enthalpy of reaction	EuF2
+#	Enthalpy of formation:	-282.2 kcal/mol
+        -analytic 1.2065e+002 7.1705e-002 -1.7998e+003 -5.5760e+001 -2.8121e+001
+#       -Range:  0-300
+
+2.0000 F- + 1.0000 Eu+++  =  EuF2+
+        -llnl_gamma           4.0    
+        log_k           +7.7112
+	-delta_H	13.8072	kJ/mol	# Calculated enthalpy of reaction	EuF2+
+#	Enthalpy of formation:	-301.7 kcal/mol
+        -analytic 2.4099e+002 8.4714e-002 -5.7702e+003 -9.6640e+001 -9.0109e+001
+#       -Range:  0-300
+
+3.0000 F- + 1.0000 Eu+++  =  EuF3
+        -llnl_gamma           3.0    
+        log_k           +10.1741
+	-delta_H	-8.9956	kJ/mol	# Calculated enthalpy of reaction	EuF3
+#	Enthalpy of formation:	-387.3 kcal/mol
+        -analytic 4.5022e+002 1.3560e-001 -1.0801e+004 -1.7951e+002 -1.6867e+002
+#       -Range:  0-300
+
+3.0000 F- + 1.0000 Eu++  =  EuF3-
+        -llnl_gamma           4.0    
+        log_k           -2.5069
+	-delta_H	3.5564	kJ/mol	# Calculated enthalpy of reaction	EuF3-
+#	Enthalpy of formation:	-365.7 kcal/mol
+        -analytic -2.8441e+001 5.5972e-002 4.4573e+003 -2.2782e+000 6.9558e+001
+#       -Range:  0-300
+
+4.0000 F- + 1.0000 Eu+++  =  EuF4-
+        -llnl_gamma           4.0    
+        log_k           +12.1239
+	-delta_H	-52.3	kJ/mol	# Calculated enthalpy of reaction	EuF4-
+#	Enthalpy of formation:	-477.8 kcal/mol
+        -analytic 5.0246e+002 1.3629e-001 -1.1092e+004 -1.9952e+002 -1.7323e+002
+#       -Range:  0-300
+
+4.0000 F- + 1.0000 Eu++  =  EuF4--
+        -llnl_gamma           4.0    
+        log_k           -2.8294
+	-delta_H	-37.656	kJ/mol	# Calculated enthalpy of reaction	EuF4-2
+#	Enthalpy of formation:	-455.7 kcal/mol
+        -analytic -1.8730e+002 3.9237e-002 1.2303e+004 5.3179e+001 1.9204e+002
+#       -Range:  0-300
+
+1.0000 HPO4-- + 1.0000 H+ + 1.0000 Eu+++  =  EuH2PO4++
+        -llnl_gamma           4.5    
+        log_k           +9.4484
+	-delta_H	-17.0916	kJ/mol	# Calculated enthalpy of reaction	EuH2PO4+2
+#	Enthalpy of formation:	-457.6 kcal/mol
+        -analytic 1.0873e+002 6.3416e-002 2.7202e+002 -4.8113e+001 4.2122e+000
+#       -Range:  0-300
+
+1.0000 HCO3- + 1.0000 Eu+++  =  EuHCO3++
+        -llnl_gamma           4.5    
+        log_k           +1.6258
+	-delta_H	8.77803	kJ/mol	# Calculated enthalpy of reaction	EuHCO3+2
+#	Enthalpy of formation:	-307.5 kcal/mol
+        -analytic 3.9266e+001 3.1608e-002 -9.8731e+001 -1.8875e+001 -1.5524e+000
+#       -Range:  0-300
+
+1.0000 HPO4-- + 1.0000 Eu+++  =  EuHPO4+
+        -llnl_gamma           4.0    
+        log_k           +5.7000
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	EuHPO4+
+#	Enthalpy of formation:	-0 kcal/mol
+ 
+1.0000 IO3- + 1.0000 Eu+++  =  EuIO3++
+        -llnl_gamma           4.5    
+        log_k           +2.1560
+	-delta_H	11.8314	kJ/mol	# Calculated enthalpy of reaction	EuIO3+2
+#	Enthalpy of formation:	-814.927 kJ/mol
+        -analytic 1.4970e+002 4.7369e-002 -4.1559e+003 -5.9687e+001 -6.4893e+001
+#       -Range:  0-300
+
+1.0000 NO3- + 1.0000 Eu+++  =  EuNO3++
+        -llnl_gamma           4.5    
+        log_k           +0.8745
+	-delta_H	-32.0955	kJ/mol	# Calculated enthalpy of reaction	EuNO3+2
+#	Enthalpy of formation:	-201.8 kcal/mol
+        -analytic 1.7398e+001 2.5467e-002 2.2683e+003 -1.2810e+001 3.5389e+001
+#       -Range:  0-300
+
+1.0000 H2O + 1.0000 Eu+++  =  EuO+ +2.0000 H+
+        -llnl_gamma           4.0    
+        log_k           -16.337
+	-delta_H	110.947	kJ/mol	# Calculated enthalpy of reaction	EuO+
+#	Enthalpy of formation:	-186.5 kcal/mol
+        -analytic 1.8876e+002 3.0194e-002 -1.3836e+004 -6.7770e+001 -2.1595e+002
+#       -Range:  0-300
+
+2.0000 H2O + 1.0000 Eu+++  =  EuO2- +4.0000 H+
+        -llnl_gamma           4.0    
+        log_k           -34.5066
+	-delta_H	281.307	kJ/mol	# Calculated enthalpy of reaction	EuO2-
+#	Enthalpy of formation:	-214.1 kcal/mol
+        -analytic 7.5244e+001 3.7089e-004 -1.3587e+004 -2.3859e+001 -4.6713e+005
+#       -Range:  0-300
+
+2.0000 H2O + 1.0000 Eu+++  =  EuO2H +3.0000 H+
+        -llnl_gamma           3.0    
+        log_k           -25.4173
+	-delta_H	222.313	kJ/mol	# Calculated enthalpy of reaction	EuO2H
+#	Enthalpy of formation:	-228.2 kcal/mol
+        -analytic 3.6754e+002 5.3868e-002 -2.4034e+004 -1.3272e+002 -3.7514e+002
+#       -Range:  0-300
+
+2.0000 HCO3- + 1.0000 H2O + 1.0000 Eu+++  =  EuOH(CO3)2-- +3.0000 H+
+        -llnl_gamma           4.0    
+        log_k           -15.176
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	EuOH(CO3)2-2
+#	Enthalpy of formation:	-0 kcal/mol
+ 
+1.0000 H2O + 1.0000 Eu+++  =  EuOH++ +1.0000 H+
+        -llnl_gamma           4.5    
+        log_k           -7.9075
+	-delta_H	78.0065	kJ/mol	# Calculated enthalpy of reaction	EuOH+2
+#	Enthalpy of formation:	-194.373 kcal/mol
+        -analytic 6.7691e+001 1.2066e-002 -6.1871e+003 -2.3617e+001 -9.6563e+001
+#       -Range:  0-300
+
+1.0000 HCO3- + 1.0000 H2O + 1.0000 Eu+++  =  EuOHCO3 +2.0000 H+
+        -llnl_gamma           3.0    
+        log_k           -8.4941
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	EuOHCO3
+#	Enthalpy of formation:	-0 kcal/mol
+ 
+1.0000 HPO4-- + 1.0000 Eu+++  =  EuPO4 +1.0000 H+
+        -llnl_gamma           3.0    
+        log_k           -0.1218
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	EuPO4
+#	Enthalpy of formation:	-0 kcal/mol
+ 
+1.0000 SO4-- + 1.0000 Eu+++  =  EuSO4+
+        -llnl_gamma           4.0    
+        log_k           +3.6430
+	-delta_H	62.3416	kJ/mol	# Calculated enthalpy of reaction	EuSO4+
+#	Enthalpy of formation:	-347.2 kcal/mol
+        -analytic 3.0587e+002 8.6208e-002 -9.0387e+003 -1.2026e+002 -1.4113e+002
+#       -Range:  0-300
+
+2.0000 CH3COOH + 1.0000 Fe++  =  Fe(CH3COO)2 +2.0000 H+
+        -llnl_gamma           3.0    
+        log_k           -7.0295
+	-delta_H	-20.2924	kJ/mol	# Calculated enthalpy of reaction	Fe(CH3COO)2
+#	Enthalpy of formation:	-259.1 kcal/mol
+        -analytic -2.9862e+001 1.3901e-003 -1.6908e+003 8.6283e+000 6.0125e+005
+#       -Range:  0-300
+
+2.0000 H2O + 1.0000 Fe++  =  Fe(OH)2 +2.0000 H+
+        -llnl_gamma           3.0    
+        log_k           -20.6
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Fe(OH)2
+#	Enthalpy of formation:	-0 kcal/mol
+ 
+2.0000 H2O + 1.0000 Fe+++  =  Fe(OH)2+ +2.0000 H+
+        -llnl_gamma           4.0    
+        log_k           -5.67
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Fe(OH)2+
+#	Enthalpy of formation:	-0 kcal/mol
+ 
+3.0000 H2O + 1.0000 Fe+++  =  Fe(OH)3 +3.0000 H+
+        -llnl_gamma           3.0    
+        log_k           -12
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Fe(OH)3
+#	Enthalpy of formation:	-0 kcal/mol
+ 
+3.0000 H2O + 1.0000 Fe++  =  Fe(OH)3- +3.0000 H+
+        -llnl_gamma           4.0    
+        log_k           -31
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Fe(OH)3-
+#	Enthalpy of formation:	-0 kcal/mol
+ 
+4.0000 H2O + 1.0000 Fe+++  =  Fe(OH)4- +4.0000 H+
+        -llnl_gamma           4.0    
+        log_k           -21.6
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Fe(OH)4-
+#	Enthalpy of formation:	-0 kcal/mol
+ 
+4.0000 H2O + 1.0000 Fe++  =  Fe(OH)4-- +4.0000 H+
+        -llnl_gamma           4.0    
+        log_k           -46
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Fe(OH)4-2
+#	Enthalpy of formation:	-0 kcal/mol
+ 
+2.0000 SO4-- + 1.0000 Fe+++  =  Fe(SO4)2-
+        -llnl_gamma           4.0    
+        log_k           +3.2137
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Fe(SO4)2-
+#	Enthalpy of formation:	-0 kcal/mol
+ 
+2.0000 H2O + 2.0000 Fe+++  =  Fe2(OH)2++++ +2.0000 H+
+        -llnl_gamma           5.5    
+        log_k           -2.95
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Fe2(OH)2+4
+#	Enthalpy of formation:	-0 kcal/mol
+ 
+4.0000 H2O + 3.0000 Fe+++  =  Fe3(OH)4+5 +4.0000 H+
+        -llnl_gamma           6.0    
+        log_k           -6.3
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Fe3(OH)4+5
+#	Enthalpy of formation:	-0 kcal/mol
+ 
+1.0000 Fe++ + 1.0000 CH3COOH  =  FeCH3COO+ +1.0000 H+
+        -llnl_gamma           4.0    
+        log_k           -3.4671
+	-delta_H	-3.80744	kJ/mol	# Calculated enthalpy of reaction	FeCH3COO+
+#	Enthalpy of formation:	-139.06 kcal/mol
+        -analytic -1.3781e+001 9.6253e-004 -7.5310e+002 4.0135e+000 2.3416e+005
+#       -Range:  0-300
+
+1.0000 HCO3- + 1.0000 Fe++  =  FeCO3 +1.0000 H+
+        -llnl_gamma           3.0    
+        log_k           -5.5988
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	FeCO3
+#	Enthalpy of formation:	-0 kcal/mol
+ 
+1.0000 HCO3- + 1.0000 Fe+++  =  FeCO3+ +1.0000 H+
+        -llnl_gamma           4.0    
+        log_k           -0.6088
+	-delta_H	-50.208	kJ/mol	# Calculated enthalpy of reaction	FeCO3+
+#	Enthalpy of formation:	-188.748 kcal/mol
+        -analytic 1.7100e+002 8.0413e-002 -4.3217e+002 -7.8449e+001 -6.7948e+000
+#       -Range:  0-300
+
+1.0000 Fe++ + 1.0000 Cl-  =  FeCl+
+        -llnl_gamma           4.0    
+        log_k           -0.1605
+	-delta_H	3.02503	kJ/mol	# Calculated enthalpy of reaction	FeCl+
+#	Enthalpy of formation:	-61.26 kcal/mol
+        -analytic 8.2435e+001 3.7755e-002 -1.4765e+003 -3.5918e+001 -2.3064e+001
+#       -Range:  0-300
+
+1.0000 Fe+++ + 1.0000 Cl-  =  FeCl++
+        -llnl_gamma           4.5    
+        log_k           -0.8108
+	-delta_H	36.6421	kJ/mol	# Calculated enthalpy of reaction	FeCl+2
+#	Enthalpy of formation:	-180.018 kJ/mol
+        -analytic 1.6186e+002 5.9436e-002 -5.1913e+003 -6.5852e+001 -8.1053e+001
+#       -Range:  0-300
+
+2.0000 Cl- + 1.0000 Fe++  =  FeCl2
+        -llnl_gamma           3.0    
+        log_k           -2.4541
+	-delta_H	6.46846	kJ/mol	# Calculated enthalpy of reaction	FeCl2
+#	Enthalpy of formation:	-100.37 kcal/mol
+        -analytic 1.9171e+002 7.8070e-002 -4.1048e+003 -8.2292e+001 -6.4108e+001
+#       -Range:  0-300
+
+2.0000 Cl- + 1.0000 Fe+++  =  FeCl2+
+        -llnl_gamma           4.0    
+        log_k           +2.1300
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	FeCl2+
+#	Enthalpy of formation:	-0 kcal/mol
+ 
+4.0000 Cl- + 1.0000 Fe+++  =  FeCl4-
+        -llnl_gamma           4.0    
+        log_k           -0.79
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	FeCl4-
+#	Enthalpy of formation:	-0 kcal/mol
+ 
+4.0000 Cl- + 1.0000 Fe++  =  FeCl4--
+        -llnl_gamma           4.0    
+        log_k           -1.9
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	FeCl4-2
+#	Enthalpy of formation:	-0 kcal/mol
+        -analytic -2.4108e+002 -6.0086e-003 9.7979e+003 8.4084e+001 1.5296e+002
+#       -Range:  0-300
+
+1.0000 Fe++ + 1.0000 F-  =  FeF+
+        -llnl_gamma           4.0    
+        log_k           +1.3600
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	FeF+
+#	Enthalpy of formation:	-0 kcal/mol
+ 
+1.0000 Fe+++ + 1.0000 F-  =  FeF++
+        -llnl_gamma           4.5    
+        log_k           +4.1365
+	-delta_H	14.327	kJ/mol	# Calculated enthalpy of reaction	FeF+2
+#	Enthalpy of formation:	-370.601 kJ/mol
+        -analytic 1.7546e+002 6.3754e-002 -4.3166e+003 -7.1052e+001 -6.7408e+001
+#       -Range:  0-300
+
+2.0000 F- + 1.0000 Fe+++  =  FeF2+
+        -llnl_gamma           4.0    
+        log_k           +8.3498
+	-delta_H	23.9776	kJ/mol	# Calculated enthalpy of reaction	FeF2+
+#	Enthalpy of formation:	-696.298 kJ/mol
+        -analytic 2.9080e+002 1.0393e-001 -7.2118e+003 -1.1688e+002 -1.1262e+002
+#       -Range:  0-300
+
+1.0000 HPO4-- + 1.0000 H+ + 1.0000 Fe++  =  FeH2PO4+
+        -llnl_gamma           4.0    
+        log_k           +2.7000
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	FeH2PO4+
+#	Enthalpy of formation:	-0 kcal/mol
+ 
+1.0000 HPO4-- + 1.0000 H+ + 1.0000 Fe+++  =  FeH2PO4++
+        -llnl_gamma           4.5    
+        log_k           +4.1700
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	FeH2PO4+2
+#	Enthalpy of formation:	-0 kcal/mol
+ 
+1.0000 HCO3- + 1.0000 Fe++  =  FeHCO3+
+        -llnl_gamma           4.0    
+        log_k           +2.7200
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	FeHCO3+
+#	Enthalpy of formation:	-0 kcal/mol
+ 
+1.0000 HPO4-- + 1.0000 Fe++  =  FeHPO4
+        -llnl_gamma           3.0    
+        log_k           +3.6000
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	FeHPO4
+#	Enthalpy of formation:	-0 kcal/mol
+ 
+1.0000 HPO4-- + 1.0000 Fe+++  =  FeHPO4+
+        -llnl_gamma           4.0    
+        log_k           +10.1800
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	FeHPO4+
+#	Enthalpy of formation:	-0 kcal/mol
+ 
+1.0000 NO2- + 1.0000 Fe+++  =  FeNO2++
+        -llnl_gamma           4.5    
+        log_k           +3.1500
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	FeNO2+2
+#	Enthalpy of formation:	-0 kcal/mol
+ 
+1.0000 NO3- + 1.0000 Fe+++  =  FeNO3++
+        -llnl_gamma           4.5    
+        log_k           +1.0000
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	FeNO3+2
+#	Enthalpy of formation:	-0 kcal/mol
+ 
+1.0000 H2O + 1.0000 Fe++  =  FeOH+ +1.0000 H+
+        -llnl_gamma           4.0    
+        log_k           -9.5
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	FeOH+
+#	Enthalpy of formation:	-0 kcal/mol
+ 
+1.0000 H2O + 1.0000 Fe+++  =  FeOH++ +1.0000 H+
+        -llnl_gamma           4.5    
+        log_k           -2.19
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	FeOH+2
+#	Enthalpy of formation:	-0 kcal/mol
+ 
+1.0000 HPO4-- + 1.0000 Fe++  =  FePO4- +1.0000 H+
+        -llnl_gamma           4.0    
+        log_k           -4.3918
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	FePO4-
+#	Enthalpy of formation:	-0 kcal/mol
+ 
+1.0000 SO4-- + 1.0000 Fe++  =  FeSO4
+        -llnl_gamma           3.0    
+        log_k           +2.2000
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	FeSO4
+#	Enthalpy of formation:	-0 kcal/mol
+ 
+1.0000 SO4-- + 1.0000 Fe+++  =  FeSO4+
+        -llnl_gamma           4.0    
+        log_k           +1.9276
+	-delta_H	27.181	kJ/mol	# Calculated enthalpy of reaction	FeSO4+
+#	Enthalpy of formation:	-932.001 kJ/mol
+        -analytic 2.5178e+002 1.0080e-001 -6.0977e+003 -1.0483e+002 -9.5223e+001
+#       -Range:  0-300
+
+2.0000 CH3COOH + 1.0000 Gd+++  =  Gd(CH3COO)2+ +2.0000 H+
+        -llnl_gamma           4.0    
+        log_k           -4.9625
+	-delta_H	-22.3426	kJ/mol	# Calculated enthalpy of reaction	Gd(CH3COO)2+
+#	Enthalpy of formation:	-401.74 kcal/mol
+        -analytic -4.3124e+001 1.2995e-004 -4.3494e+002 1.3677e+001 5.1224e+005
+#       -Range:  0-300
+
+3.0000 CH3COOH + 1.0000 Gd+++  =  Gd(CH3COO)3 +3.0000 H+
+        -llnl_gamma           3.0    
+        log_k           -8.3489
+	-delta_H	-37.9907	kJ/mol	# Calculated enthalpy of reaction	Gd(CH3COO)3
+#	Enthalpy of formation:	-521.58 kcal/mol
+        -analytic -8.8296e+001 -5.0939e-003 1.2268e+003 2.8513e+001 6.0745e+005
+#       -Range:  0-300
+
+2.0000 HCO3- + 1.0000 Gd+++  =  Gd(CO3)2- +2.0000 H+
+        -llnl_gamma           4.0    
+        log_k           -7.5576
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Gd(CO3)2-
+#	Enthalpy of formation:	-0 kcal/mol
+ 
+2.0000 HPO4-- + 1.0000 Gd+++  =  Gd(HPO4)2-
+        -llnl_gamma           4.0    
+        log_k           +9.6000
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Gd(HPO4)2-
+#	Enthalpy of formation:	-0 kcal/mol
+ 
+# Redundant with GdO2-
+#4.0000 H2O + 1.0000 Gd+++  =  Gd(OH)4- +4.0000 H+
+#        -llnl_gamma           4.0    
+#        log_k           -33.8803
+#	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Gd(OH)4-
+##	Enthalpy of formation:	-0 kcal/mol
+ 
+2.0000 HPO4-- + 1.0000 Gd+++  =  Gd(PO4)2--- +2.0000 H+
+        -llnl_gamma           4.0    
+        log_k           -3.9437
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Gd(PO4)2-3
+#	Enthalpy of formation:	-0 kcal/mol
+ 
+2.0000 SO4-- + 1.0000 Gd+++  =  Gd(SO4)2-
+        -llnl_gamma           4.0    
+        log_k           +5.1000
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Gd(SO4)2-
+#	Enthalpy of formation:	-0 kcal/mol
+ 
+1.0000 Gd+++ + 1.0000 CH3COOH  =  GdCH3COO++ +1.0000 H+
+        -llnl_gamma           4.5    
+        log_k           -2.1037
+	-delta_H	-11.7152	kJ/mol	# Calculated enthalpy of reaction	GdCH3COO+2
+#	Enthalpy of formation:	-283.1 kcal/mol
+        -analytic -1.4118e+001 1.6660e-003 -7.5206e+002 4.2614e+000 3.1187e+005
+#       -Range:  0-300
+
+1.0000 HCO3- + 1.0000 Gd+++  =  GdCO3+ +1.0000 H+
+        -llnl_gamma           4.0    
+        log_k           -2.479
+	-delta_H	89.9476	kJ/mol	# Calculated enthalpy of reaction	GdCO3+
+#	Enthalpy of formation:	-307.6 kcal/mol
+        -analytic 2.3628e+002 5.4100e-002 -7.0746e+003 -9.3413e+001 -1.1046e+002
+#       -Range:  0-300
+
+1.0000 Gd+++ + 1.0000 Cl-  =  GdCl++
+        -llnl_gamma           4.5    
+        log_k           +0.3086
+	-delta_H	14.7821	kJ/mol	# Calculated enthalpy of reaction	GdCl+2
+#	Enthalpy of formation:	-200.6 kcal/mol
+        -analytic 8.0750e+001 3.8524e-002 -1.8591e+003 -3.4621e+001 -2.9034e+001
+#       -Range:  0-300
+
+2.0000 Cl- + 1.0000 Gd+++  =  GdCl2+
+        -llnl_gamma           4.0    
+        log_k           -0.0425
+	-delta_H	21.1961	kJ/mol	# Calculated enthalpy of reaction	GdCl2+
+#	Enthalpy of formation:	-239 kcal/mol
+        -analytic 2.1754e+002 8.0996e-002 -5.6121e+003 -9.0067e+001 -8.7635e+001
+#       -Range:  0-300
+
+3.0000 Cl- + 1.0000 Gd+++  =  GdCl3
+        -llnl_gamma           3.0    
+        log_k           -0.4669
+	-delta_H	15.895	kJ/mol	# Calculated enthalpy of reaction	GdCl3
+#	Enthalpy of formation:	-280.2 kcal/mol
+        -analytic 4.1398e+002 1.2829e-001 -1.1230e+004 -1.6770e+002 -1.7535e+002
+#       -Range:  0-300
+
+4.0000 Cl- + 1.0000 Gd+++  =  GdCl4-
+        -llnl_gamma           4.0    
+        log_k           -0.8913
+	-delta_H	-1.53971	kJ/mol	# Calculated enthalpy of reaction	GdCl4-
+#	Enthalpy of formation:	-324.3 kcal/mol
+        -analytic 4.7684e+002 1.3157e-001 -1.3068e+004 -1.9118e+002 -2.0405e+002
+#       -Range:  0-300
+
+1.0000 Gd+++ + 1.0000 F-  =  GdF++
+        -llnl_gamma           4.5    
+        log_k           +4.5886
+	-delta_H	21.1292	kJ/mol	# Calculated enthalpy of reaction	GdF+2
+#	Enthalpy of formation:	-239.3 kcal/mol
+        -analytic 1.0060e+002 4.2181e-002 -2.6024e+003 -4.0347e+001 -4.0637e+001
+#       -Range:  0-300
+
+2.0000 F- + 1.0000 Gd+++  =  GdF2+
+        -llnl_gamma           4.0    
+        log_k           +7.9311
+	-delta_H	11.2968	kJ/mol	# Calculated enthalpy of reaction	GdF2+
+#	Enthalpy of formation:	-321.8 kcal/mol
+        -analytic 2.3793e+002 8.4732e-002 -5.4950e+003 -9.5689e+001 -8.5815e+001
+#       -Range:  0-300
+
+3.0000 F- + 1.0000 Gd+++  =  GdF3
+        -llnl_gamma           3.0    
+        log_k           +10.4673
+	-delta_H	-11.506	kJ/mol	# Calculated enthalpy of reaction	GdF3
+#	Enthalpy of formation:	-407.4 kcal/mol
+        -analytic 4.4257e+002 1.3500e-001 -1.0377e+004 -1.7680e+002 -1.6205e+002
+#       -Range:  0-300
+
+4.0000 F- + 1.0000 Gd+++  =  GdF4-
+        -llnl_gamma           4.0    
+        log_k           +12.4904
+	-delta_H	-52.3	kJ/mol	# Calculated enthalpy of reaction	GdF4-
+#	Enthalpy of formation:	-497.3 kcal/mol
+        -analytic 4.9026e+002 1.3534e-001 -1.0586e+004 -1.9501e+002 -1.6533e+002
+#       -Range:  0-300
+
+1.0000 HPO4-- + 1.0000 H+ + 1.0000 Gd+++  =  GdH2PO4++
+        -llnl_gamma           4.5    
+        log_k           +9.4484
+	-delta_H	-14.9996	kJ/mol	# Calculated enthalpy of reaction	GdH2PO4+2
+#	Enthalpy of formation:	-476.6 kcal/mol
+        -analytic 1.1058e+002 6.4124e-002 1.3451e+002 -4.8758e+001 2.0660e+000
+#       -Range:  0-300
+
+1.0000 HCO3- + 1.0000 Gd+++  =  GdHCO3++
+        -llnl_gamma           4.5    
+        log_k           +1.6991
+	-delta_H	10.0332	kJ/mol	# Calculated enthalpy of reaction	GdHCO3+2
+#	Enthalpy of formation:	-326.7 kcal/mol
+        -analytic 4.1973e+001 3.2521e-002 -2.3475e+002 -1.9864e+001 -3.6757e+000
+#       -Range:  0-300
+
+1.0000 HPO4-- + 1.0000 Gd+++  =  GdHPO4+
+        -llnl_gamma           4.0    
+        log_k           -185.109
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	GdHPO4+
+#	Enthalpy of formation:	-0 kcal/mol
+ 
+1.0000 NO3- + 1.0000 Gd+++  =  GdNO3++
+        -llnl_gamma           4.5    
+        log_k           +0.4347
+	-delta_H	-25.8195	kJ/mol	# Calculated enthalpy of reaction	GdNO3+2
+#	Enthalpy of formation:	-219.8 kcal/mol
+        -analytic 2.0253e+001 2.6372e-002 1.8785e+003 -1.3723e+001 2.9306e+001
+#       -Range:  0-300
+
+1.0000 H2O + 1.0000 Gd+++  =  GdO+ +2.0000 H+
+        -llnl_gamma           4.0    
+        log_k           -16.337
+	-delta_H	113.039	kJ/mol	# Calculated enthalpy of reaction	GdO+
+#	Enthalpy of formation:	-205.5 kcal/mol
+        -analytic 2.0599e+002 3.2521e-002 -1.4547e+004 -7.4048e+001 -2.2705e+002
+#       -Range:  0-300
+
+2.0000 H2O + 1.0000 Gd+++  =  GdO2- +4.0000 H+
+        -llnl_gamma           4.0    
+        log_k           -34.4333
+	-delta_H	283.817	kJ/mol	# Calculated enthalpy of reaction	GdO2-
+#	Enthalpy of formation:	-233 kcal/mol
+        -analytic 1.2067e+002 6.6276e-003 -1.5531e+004 -4.0448e+001 -4.3587e+005
+#       -Range:  0-300
+
+2.0000 H2O + 1.0000 Gd+++  =  GdO2H +3.0000 H+
+        -llnl_gamma           3.0    
+        log_k           -25.2707
+	-delta_H	224.405	kJ/mol	# Calculated enthalpy of reaction	GdO2H
+#	Enthalpy of formation:	-247.2 kcal/mol
+        -analytic 3.6324e+002 4.7938e-002 -2.4275e+004 -1.2988e+002 -3.7889e+002
+#       -Range:  0-300
+
+1.0000 H2O + 1.0000 Gd+++  =  GdOH++ +1.0000 H+
+        -llnl_gamma           4.5    
+        log_k           -7.9075
+	-delta_H	79.9855	kJ/mol	# Calculated enthalpy of reaction	GdOH+2
+#	Enthalpy of formation:	-213.4 kcal/mol
+        -analytic 8.3265e+001 1.4153e-002 -6.8229e+003 -2.9301e+001 -1.0649e+002
+#       -Range:  0-300
+
+1.0000 HPO4-- + 1.0000 Gd+++  =  GdPO4 +1.0000 H+
+        -llnl_gamma           3.0    
+        log_k           -0.1218
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	GdPO4
+#	Enthalpy of formation:	-0 kcal/mol
+ 
+1.0000 SO4-- + 1.0000 Gd+++  =  GdSO4+
+        -llnl_gamma           4.0    
+        log_k           -3.687
+	-delta_H	20.0832	kJ/mol	# Calculated enthalpy of reaction	GdSO4+
+#	Enthalpy of formation:	-376.8 kcal/mol
+        -analytic 3.0783e+002 8.6798e-002 -1.1246e+004 -1.2109e+002 -1.7557e+002
+#       -Range:  0-300
+
+1.0000 O_phthalate-2 + 1.0000 H+  =  H(O_phthalate)-
+        -llnl_gamma           4.0    
+        log_k           +5.4080
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	H(O_phthalate)-
+#	Enthalpy of formation:	-0 kcal/mol
+ 
+2.0000 H+ + 1.0000 CrO4--  =  H2CrO4
+        -llnl_gamma           3.0    
+        log_k           +5.1750
+	-delta_H	42.8274	kJ/mol	# Calculated enthalpy of reaction	H2CrO4
+#	Enthalpy of formation:	-200.364 kcal/mol
+        -analytic 4.2958e+002 1.4939e-001 -1.1474e+004 -1.7396e+002 -1.9499e+002
+#       -Range:  0-200
+
+2.0000 H+ + 2.0000 F-  =  H2F2
+        -llnl_gamma           3.0    
+        log_k           +6.7680
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	H2F2
+#	Enthalpy of formation:	-0 kcal/mol
+ 
+2.0000 HPO4-- + 2.0000 H+  =  H2P2O7-- +1.0000 H2O
+        -llnl_gamma           4.0    
+        log_k           +12.0709
+	-delta_H	19.7192	kJ/mol	# Calculated enthalpy of reaction	H2P2O7-2
+#	Enthalpy of formation:	-544.6 kcal/mol
+        -analytic 1.4825e+002 6.7021e-002 -2.8329e+003 -5.9251e+001 -4.4248e+001
+#       -Range:  0-300
+
+3.0000 H+ + 1.0000 HPO4-- + 1.0000 F-  =  H2PO3F +1.0000 H2O
+        -llnl_gamma           3.0    
+        log_k           +12.1047
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	H2PO3F
+#	Enthalpy of formation:	-0 kcal/mol
+ 
+1.0000 HPO4-- + 1.0000 H+  =  H2PO4-
+        -llnl_gamma           4.0    
+        log_k           +7.2054
+	-delta_H	-4.20492	kJ/mol	# Calculated enthalpy of reaction	H2PO4-
+#	Enthalpy of formation:	-309.82 kcal/mol
+        -analytic 8.2149e+001 3.4077e-002 -1.0431e+003 -3.2970e+001 -1.6301e+001
+#       -Range:  0-300
+
+#1.0000 HS- + 1.0000 H+  =  H2S
+#        -llnl_gamma           3.0    
+#        log_k           +6.99
+#        -analytic 1.2833e+002 5.1641e-002 -1.1681e+003 -5.3665e+001 -1.8266e+001
+#       -Range:  0-300
+# these (above) H2S values are from 
+# Suleimenov & Seward, Geochim. Cosmochim. Acta, v. 61, p. 5187-5198.
+# values below are the original Thermo.com.v8.r6.230 data from somewhere
+
+1.0000 HS- + 1.0000 H+  =  H2S
+        -llnl_gamma           3.0    
+        log_k           +6.9877
+	-delta_H	-21.5518	kJ/mol	# Calculated enthalpy of reaction	H2S
+#	Enthalpy of formation:	-9.001 kcal/mol
+        -analytic 3.9283e+001 2.8727e-002  1.3477e+003 -1.8331e+001  2.1018e+001
+#       -Range:  0-300
+
+2.0000 H+ + 1.0000 SO3--  =  H2SO3
+        -llnl_gamma           3.0    
+        log_k           +9.2132
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	H2SO3
+#	Enthalpy of formation:	-0 kcal/mol
+ 
+2.0000 H+ + 1.0000 SO4--  =  H2SO4
+        -llnl_gamma           3.0    
+        log_k           -1.0209
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	H2SO4
+#	Enthalpy of formation:	-0 kcal/mol
+ 
+2.0000 H+ + 1.0000 Se--  =  H2Se
+        -llnl_gamma           3.0    
+        log_k           +18.7606
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	H2Se
+#	Enthalpy of formation:	19.412 kJ/mol
+        -analytic 3.6902e+002 1.2855e-001 -5.5900e+003 -1.4946e+002 -9.5054e+001
+#       -Range:  0-200
+
+2.0000 H+ + 1.0000 SeO3--  =  H2SeO3
+        -llnl_gamma           3.0    
+        log_k           +9.8589
+	-delta_H	1.7238	kJ/mol	# Calculated enthalpy of reaction	H2SeO3
+#	Enthalpy of formation:	-507.469 kJ/mol
+        -analytic 2.7850e+002 1.0460e-001 -5.4934e+003 -1.1371e+002 -9.3383e+001
+#       -Range:  0-200
+
+2.0000 H2O + 1.0000 SiO2  =  H2SiO4-- +2.0000 H+
+        -llnl_gamma           4.0    
+        log_k           -22.96
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	H2SiO4-2
+#	Enthalpy of formation:	-0 kcal/mol
+ 
+2.0000 H+ + 1.0000 TcO4--  =  H2TcO4
+        -llnl_gamma           3.0    
+        log_k           +9.0049
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	H2TcO4
+#	Enthalpy of formation:	-0 kcal/mol
+ 
+2.0000 H2O + 1.0000 VO2+ =  H2VO4- + 2.0000 H+
+        -llnl_gamma           4.0    
+        log_k           -7.0922
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	H2VO4-
+#	Enthalpy of formation:	-0 kcal/mol
+        -analytic 1.7105e+001   -1.7503e-002   -4.2671e+003   -1.8910e+000   -6.6589e+001
+#       -Range:  0-300
+
+1.0000 H2AsO4- + 1.0000 H+  =  H3AsO4
+        -llnl_gamma           3.0    
+        log_k           +2.2492
+	-delta_H	7.17876	kJ/mol	# Calculated enthalpy of reaction	H3AsO4
+#	Enthalpy of formation:	-902.381 kJ/mol
+        -analytic 1.4043e+002 4.6288e-002 -3.5868e+003 -5.6560e+001 -6.0957e+001
+#       -Range:  0-200
+
+3.0000 H+ + 2.0000 HPO4--  =  H3P2O7- +1.0000 H2O
+        -llnl_gamma           4.0    
+        log_k           +14.4165
+	-delta_H	21.8112	kJ/mol	# Calculated enthalpy of reaction	H3P2O7-
+#	Enthalpy of formation:	-544.1 kcal/mol
+        -analytic 2.3157e+002 1.0161e-001 -4.3723e+003 -9.4050e+001 -6.8295e+001
+#       -Range:  0-300
+
+2.0000 H+ + 1.0000 HPO4--  =  H3PO4
+        -llnl_gamma           3.0    
+        log_k           +9.3751
+	-delta_H	3.74468	kJ/mol	# Calculated enthalpy of reaction	H3PO4
+#	Enthalpy of formation:	-307.92 kcal/mol
+        -analytic 1.8380e+002 6.7320e-002 -3.7792e+003 -7.3463e+001 -5.9025e+001
+#       -Range:  0-300
+
+8.0000 H2O + 4.0000 SiO2  =  H4(H2SiO4)4---- +4.0000 H+
+        -llnl_gamma           4.0    
+        log_k           -35.94
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	H4(H2SiO4)4-4
+#	Enthalpy of formation:	-0 kcal/mol
+ 
+4.0000 H+ + 2.0000 HPO4--  =  H4P2O7 +1.0000 H2O
+        -llnl_gamma           3.0    
+        log_k           +15.9263
+	-delta_H	29.7226	kJ/mol	# Calculated enthalpy of reaction	H4P2O7
+#	Enthalpy of formation:	-2268.6 kJ/mol
+        -analytic 6.9026e+002 2.4309e-001 -1.6165e+004 -2.7989e+002 -2.7475e+002
+#       -Range:  0-200
+
+8.0000 H2O + 4.0000 SiO2  =  H6(H2SiO4)4-- +2.0000 H+
+        -llnl_gamma           4.0    
+        log_k           -13.64
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	H6(H2SiO4)4-2
+#	Enthalpy of formation:	-0 kcal/mol
+ 
+2.0000 H2O + 1.0000 Al+++  =  HAlO2 +3.0000 H+
+        -llnl_gamma           3.0    
+        log_k           -16.4329
+	-delta_H	144.704	kJ/mol	# Calculated enthalpy of reaction	HAlO2
+#	Enthalpy of formation:	-230.73 kcal/mol
+        -analytic 4.2012e+001 1.9980e-002 -7.7847e+003 -1.5470e+001 -1.2149e+002
+#       -Range:  0-300
+
+1.0000 H2AsO3- + 1.0000 H+  =  HAsO2 +1.0000 H2O
+        -llnl_gamma           3.0    
+        log_k            9.2792 
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	HAsO2
+#	Enthalpy of formation:	-0 kcal/mol
+        -analytic 3.1290e+002    9.3052e-002   -6.5052e+003   -1.2510e+002   -1.1058e+002
+#       -Range:  0-200
+
+1.0000 H2AsO4- + 1.0000 H+ + 1.0000 F-  =  HAsO3F- +1.0000 H2O
+        -llnl_gamma           4.0    
+        log_k           +46.1158
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	HAsO3F-
+#	Enthalpy of formation:	-0 kcal/mol
+ 
+1.0000 H2AsO4-  =  HAsO4-- +1.0000 H+
+        -llnl_gamma           4.0    
+        log_k           -6.7583
+	-delta_H	3.22168	kJ/mol	# Calculated enthalpy of reaction	HAsO4-2
+#	Enthalpy of formation:	-216.62 kcal/mol
+        -analytic -8.4546e+001 -3.4630e-002 1.1829e+003 3.3997e+001 1.8483e+001
+#       -Range:  0-300
+
+3.0000 H+ + 2.0000 HS- + 1.0000 H2AsO3-  =  HAsS2 +3.0000 H2O
+        -llnl_gamma           3.0    
+        log_k           +30.4803
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	HAsS2
+#	Enthalpy of formation:	-0 kcal/mol
+ 
+1.0000 H+ + 1.0000 BrO-  =  HBrO
+        -llnl_gamma           3.0    
+        log_k           +8.3889
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	HBrO
+#	Enthalpy of formation:	-0 kcal/mol
+ 
+1.0000 H+ + 1.0000 Cyanide-  =  HCyanide
+        -llnl_gamma           3.0    
+        log_k           +9.2359
+	-delta_H	-43.5136	kJ/mol	# Calculated enthalpy of reaction	HCyanide
+#	Enthalpy of formation:	25.6 kcal/mol
+        -analytic 1.0536e+001 2.3105e-002 3.3038e+003 -7.7786e+000 5.1550e+001
+#       -Range:  0-300
+
+1.0000 H+ + 1.0000 Cl-  =  HCl
+        -llnl_gamma           3.0    
+        log_k           -0.67
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	HCl
+#	Enthalpy of formation:	-0 kcal/mol
+        -analytic 4.1893e+002 1.1103e-001 -1.1784e+004 -1.6697e+002 -1.8400e+002
+#       -Range:  0-300
+
+1.0000 H+ + 1.0000 ClO-  =  HClO
+        -llnl_gamma           3.0    
+        log_k           +7.5692
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	HClO
+#	Enthalpy of formation:	-0 kcal/mol
+ 
+1.0000 H+ + 1.0000 ClO2-  =  HClO2
+        -llnl_gamma           3.0    
+        log_k           +3.1698
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	HClO2
+#	Enthalpy of formation:	-0 kcal/mol
+ 
+2.0000 H2O + 1.0000 Co++  =  HCoO2- +3.0000 H+
+        -llnl_gamma           4.0    
+        log_k           -21.243
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	HCoO2-
+#	Enthalpy of formation:	-0 kcal/mol
+ 
+1.0000 H+ + 1.0000 CrO4--  =  HCrO4-
+        -llnl_gamma           4.0    
+        log_k           +6.4944
+	-delta_H	2.9288	kJ/mol	# Calculated enthalpy of reaction	HCrO4-
+#	Enthalpy of formation:	-209.9 kcal/mol
+        -analytic 4.4944e+001 3.2740e-002 1.8400e+002 -1.9722e+001 2.8578e+000
+#       -Range:  0-300
+
+1.0000 H+ + 1.0000 F-  =  HF
+        -llnl_gamma           3.0    
+        log_k           +3.1681
+	-delta_H	13.87	kJ/mol	# Calculated enthalpy of reaction	HF
+#	Enthalpy of formation:	-76.835 kcal/mol
+        -analytic 8.6626e+001 3.2861e-002 -2.3026e+003 -3.4559e+001 -3.5956e+001
+#       -Range:  0-300
+
+2.0000 F- + 1.0000 H+  =  HF2-
+        -llnl_gamma           4.0    
+        log_k           +2.5509
+	-delta_H	20.7526	kJ/mol	# Calculated enthalpy of reaction	HF2-
+#	Enthalpy of formation:	-155.34 kcal/mol
+        -analytic 1.4359e+002 4.0866e-002 -4.6776e+003 -5.5574e+001 -7.3032e+001
+#       -Range:  0-300
+
+1.0000 IO3- + 1.0000 H+  =  HIO3
+        -llnl_gamma           3.0    
+        log_k           +0.4915
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	HIO3
+#	Enthalpy of formation:	-0 kcal/mol
+ 
+1.0000 N3- + 1.0000 H+  =  HN3
+        -llnl_gamma           3.0    
+        log_k           +4.7001
+	-delta_H	-15	kJ/mol	# Calculated enthalpy of reaction	HN3
+#	Enthalpy of formation:	260.14 kJ/mol
+        -analytic 6.9976e+001 2.4359e-002 -7.1947e+002 -2.8339e+001 -1.2242e+001
+#       -Range:  0-200
+
+1.0000 NO2- + 1.0000 H+  =  HNO2
+        -llnl_gamma           3.0    
+        log_k           +3.2206
+	-delta_H	-14.782	kJ/mol	# Calculated enthalpy of reaction	HNO2
+#	Enthalpy of formation:	-119.382 kJ/mol
+        -analytic 1.9653e+000 -1.1603e-004 0.0000e+000 0.0000e+000 1.1569e+005
+#       -Range:  0-200
+
+1.0000 NO3- + 1.0000 H+  =  HNO3
+        -llnl_gamma           3.0    
+        log_k           -1.3025
+	-delta_H	16.8155	kJ/mol	# Calculated enthalpy of reaction	HNO3
+#	Enthalpy of formation:	-45.41 kcal/mol
+        -analytic 9.9744e+001 3.4866e-002 -3.0975e+003 -4.0830e+001 -4.8363e+001
+#       -Range:  0-300
+
+2.0000 HPO4-- + 1.0000 H+  =  HP2O7--- +1.0000 H2O
+        -llnl_gamma           4.0    
+        log_k           +5.4498
+	-delta_H	23.3326	kJ/mol	# Calculated enthalpy of reaction	HP2O7-3
+#	Enthalpy of formation:	-2274.99 kJ/mol
+        -analytic 3.9159e+002 1.5438e-001 -8.7071e+003 -1.6283e+002 -1.3598e+002
+#       -Range:  0-300
+
+2.0000 H+ + 1.0000 HPO4-- + 1.0000 F-  =  HPO3F- +1.0000 H2O
+        -llnl_gamma           4.0    
+        log_k           +11.2988
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	HPO3F-
+#	Enthalpy of formation:	-0 kcal/mol
+ 
+1.0000 RuO4 + 1.0000 H2O  =  HRuO5- +1.0000 H+
+        -llnl_gamma           4.0    
+        log_k           -11.5244
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	HRuO5-
+#	Enthalpy of formation:	-0 kcal/mol
+ 
+1.0000 H+ + 1.0000 S2O3--  =  HS2O3-
+        -llnl_gamma           4.0    
+        log_k            1.0139
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	HS2O3-
+#	Enthalpy of formation:	-0 kcal/mol
+ 
+1.0000 SO3-- + 1.0000 H+  =  HSO3-
+        -llnl_gamma           4.0    
+        log_k           +7.2054
+	-delta_H	9.33032	kJ/mol	# Calculated enthalpy of reaction	HSO3-
+#	Enthalpy of formation:	-149.67 kcal/mol
+        -analytic 5.5899e+001 3.3623e-002 -5.0120e+002 -2.3040e+001 -7.8373e+000
+#       -Range:  0-300
+
+1.0000 SO4-- + 1.0000 H+  =  HSO4-
+        -llnl_gamma           4.0    
+        log_k           +1.9791
+	-delta_H	20.5016	kJ/mol	# Calculated enthalpy of reaction	HSO4-
+#	Enthalpy of formation:	-212.5 kcal/mol
+        -analytic 4.9619e+001 3.0368e-002 -1.1558e+003 -2.1335e+001 -1.8051e+001
+#       -Range:  0-300
+
+4.0000 HS- + 3.0000 H+ + 2.0000 Sb(OH)3  =  HSb2S4- +6.0000 H2O
+        -llnl_gamma           4.0    
+        log_k           +50.6100
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	HSb2S4-
+#	Enthalpy of formation:	-0 kcal/mol
+        -analytic 1.7540e+002 8.2177e-002 1.0786e+004 -7.4874e+001 1.6826e+002
+#       -Range:  0-300
+
+1.0000 SeO3-- + 1.0000 H+  =  HSeO3-
+        -llnl_gamma           4.0    
+        log_k           +7.2861
+	-delta_H	-5.35552	kJ/mol	# Calculated enthalpy of reaction	HSeO3-
+#	Enthalpy of formation:	-122.98 kcal/mol
+        -analytic 5.0427e+001 3.2250e-002 2.9603e+002 -2.1711e+001 4.6044e+000
+#       -Range:  0-300
+
+1.0000 SeO4-- + 1.0000 H+  =  HSeO4-
+        -llnl_gamma           4.0    
+        log_k           +1.9058
+	-delta_H	17.5728	kJ/mol	# Calculated enthalpy of reaction	HSeO4-
+#	Enthalpy of formation:	-139 kcal/mol
+        -analytic 1.4160e+002 3.9801e-002 -4.5392e+003 -5.5088e+001 -7.0872e+001
+#       -Range:  0-300
+
+1.0000 SiO2 + 1.0000 H2O  =  HSiO3- +1.0000 H+
+        -llnl_gamma           4.0    
+        log_k           -9.9525
+	-delta_H	25.991	kJ/mol	# Calculated enthalpy of reaction	HSiO3-
+#	Enthalpy of formation:	-271.88 kcal/mol
+        -analytic 6.4211e+001 -2.4872e-002 -1.2707e+004 -1.4681e+001 1.0853e+006
+#       -Range:  0-300
+
+1.0000 TcO4-- + 1.0000 H+  =  HTcO4-
+        -llnl_gamma           4.0    
+        log_k           +8.7071
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	HTcO4-
+#	Enthalpy of formation:	-0 kcal/mol
+ 
+2.0000 H2O + 1.0000 VO2+ =  HVO4-- +3.0000 H+
+        -llnl_gamma           4.0    
+        log_k           -15.1553
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	HVO4-2
+#	Enthalpy of formation:	-0 kcal/mol
+        -analytic -7.0660e+001   -5.2457e-002   -3.5380e+003    3.3534e+001   -5.5186e+001
+#       -Range:  0-300
+
+5.0000 H2O + 1.0000 Hf++++  =  Hf(OH)5- +5.0000 H+
+        -llnl_gamma           4.0    
+        log_k           -17.1754
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Hf(OH)5-
+#	Enthalpy of formation:	-0 kcal/mol
+ 
+1.0000 Hf++++ + 1.0000 H2O  =  HfOH+++ +1.0000 H+
+        -llnl_gamma           5.0    
+        log_k           -0.2951
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	HfOH+3
+#	Enthalpy of formation:	-0 kcal/mol
+ 
+2.0000 CH3COOH + 1.0000 Hg++  =  Hg(CH3COO)2 +2.0000 H+
+        -llnl_gamma           3.0    
+        log_k           -2.6242
+	-delta_H	-30.334	kJ/mol	# Calculated enthalpy of reaction	Hg(CH3COO)2
+#	Enthalpy of formation:	-198.78 kcal/mol
+        -analytic -2.1959e+001 2.7774e-003 -3.2500e+003 7.7351e+000 9.1508e+005
+#       -Range:  0-300
+
+3.0000 CH3COOH + 1.0000 Hg++  =  Hg(CH3COO)3- +3.0000 H+
+        -llnl_gamma           4.0    
+        log_k           -4.3247
+	-delta_H	-59.7057	kJ/mol	# Calculated enthalpy of reaction	Hg(CH3COO)3-
+#	Enthalpy of formation:	-321.9 kcal/mol
+        -analytic 2.1656e+001 -2.0392e-003 -1.2866e+004 -3.2932e+000 2.3073e+006
+#       -Range:  0-300
+
+1.0000 Hg++ + 1.0000 CH3COOH  =  HgCH3COO+ +1.0000 H+
+        -llnl_gamma           4.0    
+        log_k           -0.4691
+	-delta_H	-16.5686	kJ/mol	# Calculated enthalpy of reaction	HgCH3COO+
+#	Enthalpy of formation:	-79.39 kcal/mol
+        -analytic -1.6355e+001 1.9446e-003 -2.6676e+002 5.1978e+000 2.9805e+005
+#       -Range:  0-300
+
+2.0000 CH3COOH + 1.0000 Ho+++  =  Ho(CH3COO)2+ +2.0000 H+
+        -llnl_gamma           4.0    
+        log_k           -4.9844
+	-delta_H	-28.1583	kJ/mol	# Calculated enthalpy of reaction	Ho(CH3COO)2+
+#	Enthalpy of formation:	-407.93 kcal/mol
+        -analytic -2.7925e+001 2.5599e-003 -1.4779e+003 8.0785e+000 6.3736e+005
+#       -Range:  0-300
+
+3.0000 CH3COOH + 1.0000 Ho+++  =  Ho(CH3COO)3 +3.0000 H+
+        -llnl_gamma           3.0    
+        log_k           -8.3783
+	-delta_H	-47.5721	kJ/mol	# Calculated enthalpy of reaction	Ho(CH3COO)3
+#	Enthalpy of formation:	-528.67 kcal/mol
+        -analytic -6.5547e+001 -1.1963e-004 -1.8887e+002 1.9796e+001 7.9041e+005
+#       -Range:  0-300
+
+2.0000 HCO3- + 1.0000 Ho+++  =  Ho(CO3)2- +2.0000 H+
+        -llnl_gamma           4.0    
+        log_k           -7.3576
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Ho(CO3)2-
+#	Enthalpy of formation:	-0 kcal/mol
+ 
+2.0000 HPO4-- + 1.0000 Ho+++  =  Ho(HPO4)2-
+        -llnl_gamma           4.0    
+        log_k           +9.9000
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Ho(HPO4)2-
+#	Enthalpy of formation:	-0 kcal/mol
+ 
+2.0000 HPO4-- + 1.0000 Ho+++  =  Ho(PO4)2--- +2.0000 H+
+        -llnl_gamma           4.0    
+        log_k           -3.3437
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Ho(PO4)2-3
+#	Enthalpy of formation:	-0 kcal/mol
+ 
+2.0000 SO4-- + 1.0000 Ho+++  =  Ho(SO4)2-
+        -llnl_gamma           4.0    
+        log_k           +4.9000
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Ho(SO4)2-
+#	Enthalpy of formation:	-0 kcal/mol
+ 
+1.0000 Ho+++ + 1.0000 CH3COOH  =  HoCH3COO++ +1.0000 H+
+        -llnl_gamma           4.5    
+        log_k           -2.1184
+	-delta_H	-14.3093	kJ/mol	# Calculated enthalpy of reaction	HoCH3COO+2
+#	Enthalpy of formation:	-288.52 kcal/mol
+        -analytic -1.8265e+001 1.0753e-003 -6.0695e+002 5.7211e+000 3.3055e+005
+#       -Range:  0-300
+
+1.0000 Ho+++ + 1.0000 HCO3-  =  HoCO3+ +1.0000 H+
+        -llnl_gamma           4.0    
+        log_k           -2.2591
+	-delta_H	89.1108	kJ/mol	# Calculated enthalpy of reaction	HoCO3+
+#	Enthalpy of formation:	-312.6 kcal/mol
+        -analytic 2.3773e+002 5.4448e-002 -6.9916e+003 -9.4063e+001 -1.0917e+002
+#       -Range:  0-300
+
+1.0000 Ho+++ + 1.0000 Cl-  =  HoCl++
+        -llnl_gamma           4.5    
+        log_k           +0.2353
+	-delta_H	13.9453	kJ/mol	# Calculated enthalpy of reaction	HoCl+2
+#	Enthalpy of formation:	-205.6 kcal/mol
+        -analytic 7.3746e+001 3.7733e-002 -1.5627e+003 -3.2126e+001 -2.4407e+001
+#       -Range:  0-300
+
+2.0000 Cl- + 1.0000 Ho+++  =  HoCl2+
+        -llnl_gamma           4.0    
+        log_k           -0.0425
+	-delta_H	17.8489	kJ/mol	# Calculated enthalpy of reaction	HoCl2+
+#	Enthalpy of formation:	-244.6 kcal/mol
+        -analytic 1.9928e+002 7.9025e-002 -4.7775e+003 -8.3582e+001 -7.4607e+001
+#       -Range:  0-300
+
+3.0000 Cl- + 1.0000 Ho+++  =  HoCl3
+        -llnl_gamma           3.0    
+        log_k           -0.4669
+	-delta_H	10.0374	kJ/mol	# Calculated enthalpy of reaction	HoCl3
+#	Enthalpy of formation:	-286.4 kcal/mol
+        -analytic 3.8608e+002 1.2638e-001 -9.8339e+003 -1.5809e+002 -1.5356e+002
+#       -Range:  0-300
+
+4.0000 Cl- + 1.0000 Ho+++  =  HoCl4-
+        -llnl_gamma           4.0    
+        log_k           -0.8913
+	-delta_H	-12.4181	kJ/mol	# Calculated enthalpy of reaction	HoCl4-
+#	Enthalpy of formation:	-331.7 kcal/mol
+        -analytic 4.2179e+002 1.2576e-001 -1.0495e+004 -1.7172e+002 -1.6388e+002
+#       -Range:  0-300
+
+1.0000 Ho+++ + 1.0000 F-  =  HoF++
+        -llnl_gamma           4.5    
+        log_k           +4.7352
+	-delta_H	22.3844	kJ/mol	# Calculated enthalpy of reaction	HoF+2
+#	Enthalpy of formation:	-243.8 kcal/mol
+        -analytic 9.5294e+001 4.1702e-002 -2.4460e+003 -3.8296e+001 -3.8195e+001
+#       -Range:  0-300
+
+2.0000 F- + 1.0000 Ho+++  =  HoF2+
+        -llnl_gamma           4.0    
+        log_k           +8.2976
+	-delta_H	11.7152	kJ/mol	# Calculated enthalpy of reaction	HoF2+
+#	Enthalpy of formation:	-326.5 kcal/mol
+        -analytic 2.2330e+002 8.3497e-002 -4.9105e+003 -9.0272e+001 -7.6690e+001
+#       -Range:  0-300
+
+3.0000 F- + 1.0000 Ho+++  =  HoF3
+        -llnl_gamma           3.0    
+        log_k           +10.9071
+	-delta_H	-12.7612	kJ/mol	# Calculated enthalpy of reaction	HoF3
+#	Enthalpy of formation:	-412.5 kcal/mol
+        -analytic 4.1587e+002 1.3308e-001 -9.2193e+003 -1.6717e+002 -1.4398e+002
+#       -Range:  0-300
+
+4.0000 F- + 1.0000 Ho+++  =  HoF4-
+        -llnl_gamma           4.0    
+        log_k           +13.0035
+	-delta_H	-57.7392	kJ/mol	# Calculated enthalpy of reaction	HoF4-
+#	Enthalpy of formation:	-503.4 kcal/mol
+        -analytic 4.4575e+002 1.3182e-001 -8.5485e+003 -1.7916e+002 -1.3352e+002
+#       -Range:  0-300
+
+1.0000 Ho+++ + 1.0000 HPO4-- + 1.0000 H+  =  HoH2PO4++
+        -llnl_gamma           4.5    
+        log_k           +9.4484
+	-delta_H	-17.9284	kJ/mol	# Calculated enthalpy of reaction	HoH2PO4+2
+#	Enthalpy of formation:	-482.1 kcal/mol
+        -analytic 1.0273e+002 6.3161e-002 5.5160e+002 -4.6035e+001 8.5766e+000
+#       -Range:  0-300
+
+1.0000 Ho+++ + 1.0000 HCO3-  =  HoHCO3++
+        -llnl_gamma           4.5    
+        log_k           +1.6991
+	-delta_H	7.52283	kJ/mol	# Calculated enthalpy of reaction	HoHCO3+2
+#	Enthalpy of formation:	-332.1 kcal/mol
+        -analytic 3.3420e+001 3.1394e-002 1.9804e+002 -1.6859e+001 3.0801e+000
+#       -Range:  0-300
+
+1.0000 Ho+++ + 1.0000 HPO4--  =  HoHPO4+
+        -llnl_gamma           4.0    
+        log_k           +5.8000
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	HoHPO4+
+#	Enthalpy of formation:	-0 kcal/mol
+ 
+1.0000 NO3- + 1.0000 Ho+++  =  HoNO3++
+        -llnl_gamma           4.5    
+        log_k           +0.2148
+	-delta_H	-30.0035	kJ/mol	# Calculated enthalpy of reaction	HoNO3+2
+#	Enthalpy of formation:	-225.6 kcal/mol
+        -analytic 1.1069e+001 2.5142e-002 2.3943e+003 -1.0650e+001 3.7358e+001
+#       -Range:  0-300
+
+1.0000 Ho+++ + 1.0000 H2O  =  HoO+ +2.0000 H+
+        -llnl_gamma           4.0    
+        log_k           -16.0438
+	-delta_H	108.437	kJ/mol	# Calculated enthalpy of reaction	HoO+
+#	Enthalpy of formation:	-211.4 kcal/mol
+        -analytic 1.9152e+002 3.0627e-002 -1.3817e+004 -6.8846e+001 -2.1565e+002
+#       -Range:  0-300
+
+2.0000 H2O + 1.0000 Ho+++  =  HoO2- +4.0000 H+
+        -llnl_gamma           4.0    
+        log_k           -33.4804
+	-delta_H	274.613	kJ/mol	# Calculated enthalpy of reaction	HoO2-
+#	Enthalpy of formation:	-240 kcal/mol
+        -analytic 1.7987e+002 1.2731e-002 -2.0007e+004 -6.0642e+001 -3.1224e+002
+#       -Range:  0-300
+
+2.0000 H2O + 1.0000 Ho+++  =  HoO2H +3.0000 H+
+        -llnl_gamma           3.0    
+        log_k           -24.5377
+	-delta_H	216.873	kJ/mol	# Calculated enthalpy of reaction	HoO2H
+#	Enthalpy of formation:	-253.8 kcal/mol
+        -analytic 3.3877e+002 4.6282e-002 -2.2925e+004 -1.2133e+002 -3.5782e+002
+#       -Range:  0-300
+
+1.0000 Ho+++ + 1.0000 H2O  =  HoOH++ +1.0000 H+
+        -llnl_gamma           4.5    
+        log_k           -7.7609
+	-delta_H	76.6383	kJ/mol	# Calculated enthalpy of reaction	HoOH+2
+#	Enthalpy of formation:	-219 kcal/mol
+        -analytic 7.1326e+001 1.2657e-002 -6.2461e+003 -2.5018e+001 -9.7485e+001
+#       -Range:  0-300
+
+1.0000 Ho+++ + 1.0000 HPO4--  =  HoPO4 +1.0000 H+
+        -llnl_gamma           3.0    
+        log_k           +0.2782
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	HoPO4
+#	Enthalpy of formation:	-0 kcal/mol
+ 
+1.0000 SO4-- + 1.0000 Ho+++  =  HoSO4+
+        -llnl_gamma           4.0    
+        log_k           +3.5697
+	-delta_H	20.5016	kJ/mol	# Calculated enthalpy of reaction	HoSO4+
+#	Enthalpy of formation:	-381.5 kcal/mol
+        -analytic 3.0709e+002 8.6579e-002 -9.0693e+003 -1.2078e+002 -1.4161e+002
+#       -Range:  0-300
+
+2.0000 CH3COOH + 1.0000 K+  =  K(CH3COO)2- +2.0000 H+
+        -llnl_gamma           4.0    
+        log_k           -10.2914
+	-delta_H	-1.79912	kJ/mol	# Calculated enthalpy of reaction	K(CH3COO)2-
+#	Enthalpy of formation:	-292.9 kcal/mol
+        -analytic -2.3036e+002 -4.6369e-002 7.0305e+003 8.4997e+001 1.0977e+002
+#       -Range:  0-300
+
+1.0000 K+ + 1.0000 Br-  =  KBr
+        -llnl_gamma           3.0    
+        log_k           -1.7372
+	-delta_H	12.5102	kJ/mol	# Calculated enthalpy of reaction	KBr
+#	Enthalpy of formation:	-86.32 kcal/mol
+        -analytic 1.1320e+002 3.4227e-002 -3.6401e+003 -4.5633e+001 -5.6833e+001
+#       -Range:  0-300
+
+1.0000 K+ + 1.0000 CH3COOH  =  KCH3COO +1.0000 H+
+        -llnl_gamma           3.0    
+        log_k           -5.0211
+	-delta_H	4.8116	kJ/mol	# Calculated enthalpy of reaction	KCH3COO
+#	Enthalpy of formation:	-175.22 kcal/mol
+        -analytic -2.6676e-001 -3.2675e-003 -1.7143e+003 -7.1907e-003 1.7726e+005
+#       -Range:  0-300
+
+1.0000 K+ + 1.0000 Cl-  =  KCl
+        -llnl_gamma           3.0    
+        log_k           -1.4946
+	-delta_H	14.1963	kJ/mol	# Calculated enthalpy of reaction	KCl
+#	Enthalpy of formation:	-96.81 kcal/mol
+        -analytic 1.3650e+002 3.8405e-002 -4.4014e+003 -5.4421e+001 -6.8721e+001
+#       -Range:  0-300
+
+1.0000 K+ + 1.0000 HPO4--  =  KHPO4-
+        -llnl_gamma           4.0    
+        log_k           +0.7800
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	KHPO4-
+#	Enthalpy of formation:	-0 kcal/mol
+ 
+1.0000 SO4-- + 1.0000 K+ + 1.0000 H+  =  KHSO4
+        -llnl_gamma           3.0    
+        log_k           +0.8136
+	-delta_H	29.8319	kJ/mol	# Calculated enthalpy of reaction	KHSO4
+#	Enthalpy of formation:	-270.54 kcal/mol
+        -analytic 1.2620e+002 5.7349e-002 -3.3670e+003 -5.3003e+001 -5.2576e+001
+#       -Range:  0-300
+
+1.0000 K+ + 1.0000 I-  =  KI
+        -llnl_gamma           3.0    
+        log_k           -1.598
+	-delta_H	9.16296	kJ/mol	# Calculated enthalpy of reaction	KI
+#	Enthalpy of formation:	-71.68 kcal/mol
+        -analytic 1.0816e+002 3.3683e-002 -3.2143e+003 -4.4054e+001 -5.0187e+001
+#       -Range:  0-300
+
+1.0000 K+ + 1.0000 H2O  =  KOH +1.0000 H+
+        -llnl_gamma           3.0    
+        log_k           -14.46
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	KOH
+#	Enthalpy of formation:	-0 kcal/mol
+ 
+2.0000 HPO4-- + 1.0000 K+  =  KP2O7--- +1.0000 H2O
+        -llnl_gamma           4.0    
+        log_k           -1.4286
+	-delta_H	34.1393	kJ/mol	# Calculated enthalpy of reaction	KP2O7-3
+#	Enthalpy of formation:	-2516.36 kJ/mol
+        -analytic 4.1930e+002 1.4676e-001 -1.1169e+004 -1.7255e+002 -1.7441e+002
+#       -Range:  0-300
+
+1.0000 SO4-- + 1.0000 K+  =  KSO4-
+        -llnl_gamma           4.0    
+        log_k           +0.8796
+	-delta_H	2.88696	kJ/mol	# Calculated enthalpy of reaction	KSO4-
+#	Enthalpy of formation:	-276.98 kcal/mol
+        -analytic 9.9073e+001 3.7817e-002 -2.1628e+003 -4.1297e+001 -3.3779e+001
+#       -Range:  0-300
+
+2.0000 CH3COOH + 1.0000 La+++  =  La(CH3COO)2+ +2.0000 H+
+        -llnl_gamma           4.0    
+        log_k           -5.3949
+	-delta_H	-23.1375	kJ/mol	# Calculated enthalpy of reaction	La(CH3COO)2+
+#	Enthalpy of formation:	-407.33 kcal/mol
+        -analytic -1.2805e+001 2.8482e-003 -2.2521e+003 2.9108e+000 6.1659e+005
+#       -Range:  0-300
+
+3.0000 CH3COOH + 1.0000 La+++  =  La(CH3COO)3 +3.0000 H+
+        -llnl_gamma           3.0    
+        log_k           -8.5982
+	-delta_H	-41.9237	kJ/mol	# Calculated enthalpy of reaction	La(CH3COO)3
+#	Enthalpy of formation:	-527.92 kcal/mol
+        -analytic -3.3456e+001 1.2371e-003 -1.5978e+003 8.6343e+000 7.5717e+005
+#       -Range:  0-300
+
+2.0000 HCO3- + 1.0000 La+++  =  La(CO3)2- +2.0000 H+
+        -llnl_gamma           4.0    
+        log_k           -8.8576
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	La(CO3)2-
+#	Enthalpy of formation:	-0 kcal/mol
+ 
+2.0000 HPO4-- + 1.0000 La+++  =  La(HPO4)2-
+        -llnl_gamma           4.0    
+        log_k           +8.4000
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	La(HPO4)2-
+#	Enthalpy of formation:	-0 kcal/mol
+ 
+2.0000 HPO4-- + 1.0000 La+++  =  La(PO4)2--- +2.0000 H+
+        -llnl_gamma           4.0    
+        log_k           -7.0437
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	La(PO4)2-3
+#	Enthalpy of formation:	-0 kcal/mol
+ 
+2.0000 SO4-- + 1.0000 La+++  =  La(SO4)2-
+        -llnl_gamma           4.0    
+        log_k           +5.1000
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	La(SO4)2-
+#	Enthalpy of formation:	-0 kcal/mol
+ 
+2.0000 La+++ + 2.0000 H2O  =  La2(OH)2++++ +2.0000 H+
+        -llnl_gamma           5.5    
+        log_k           -22.9902
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	La2(OH)2+4
+#	Enthalpy of formation:	-0 kcal/mol
+ 
+9.0000 H2O + 5.0000 La+++  =  La5(OH)9+6 +9.0000 H+
+        -llnl_gamma           6.0    
+        log_k           -71.1557
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	La5(OH)9+6
+#	Enthalpy of formation:	-0 kcal/mol
+ 
+1.0000 La+++ + 1.0000 CH3COOH  =  LaCH3COO++ +1.0000 H+
+        -llnl_gamma           4.5    
+        log_k           -2.2063
+	-delta_H	-12.5938	kJ/mol	# Calculated enthalpy of reaction	LaCH3COO+2
+#	Enthalpy of formation:	-288.71 kcal/mol
+        -analytic -1.0803e+001 8.5239e-004 -1.1143e+003 3.3273e+000 3.4305e+005
+#       -Range:  0-300
+
+1.0000 La+++ + 1.0000 HCO3-  =  LaCO3+ +1.0000 H+
+        -llnl_gamma           4.0    
+        log_k           -3.212
+	-delta_H	89.5292	kJ/mol	# Calculated enthalpy of reaction	LaCO3+
+#	Enthalpy of formation:	-313.1 kcal/mol
+        -analytic 2.3046e+002 5.2419e-002 -7.1063e+003 -9.1109e+001 -1.1095e+002
+#       -Range:  0-300
+
+1.0000 La+++ + 1.0000 Cl-  =  LaCl++
+        -llnl_gamma           4.5    
+        log_k           +0.3086
+	-delta_H	14.3637	kJ/mol	# Calculated enthalpy of reaction	LaCl+2
+#	Enthalpy of formation:	-206.1 kcal/mol
+        -analytic 7.5802e+001 3.6641e-002 -1.7234e+003 -3.2578e+001 -2.6914e+001
+#       -Range:  0-300
+
+2.0000 Cl- + 1.0000 La+++  =  LaCl2+
+        -llnl_gamma           4.0    
+        log_k           -0.0425
+	-delta_H	19.1041	kJ/mol	# Calculated enthalpy of reaction	LaCl2+
+#	Enthalpy of formation:	-244.9 kcal/mol
+        -analytic 2.1632e+002 7.9274e-002 -5.5883e+003 -8.9400e+001 -8.7264e+001
+#       -Range:  0-300
+
+3.0000 Cl- + 1.0000 La+++  =  LaCl3
+        -llnl_gamma           3.0    
+        log_k           -0.3936
+	-delta_H	12.5478	kJ/mol	# Calculated enthalpy of reaction	LaCl3
+#	Enthalpy of formation:	-286.4 kcal/mol
+        -analytic 4.2210e+002 1.2792e-001 -1.1444e+004 -1.7062e+002 -1.7869e+002
+#       -Range:  0-300
+
+4.0000 Cl- + 1.0000 La+++  =  LaCl4-
+        -llnl_gamma           4.0    
+        log_k           -0.818
+	-delta_H	-7.81571	kJ/mol	# Calculated enthalpy of reaction	LaCl4-
+#	Enthalpy of formation:	-331.2 kcal/mol
+        -analytic 4.8802e+002 1.3053e-001 -1.3344e+004 -1.9518e+002 -2.0836e+002
+#       -Range:  0-300
+
+1.0000 La+++ + 1.0000 F-  =  LaF++
+        -llnl_gamma           4.5    
+        log_k           +3.8556
+	-delta_H	26.5684	kJ/mol	# Calculated enthalpy of reaction	LaF+2
+#	Enthalpy of formation:	-243.4 kcal/mol
+        -analytic 9.6765e+001 4.0513e-002 -2.8042e+003 -3.8617e+001 -4.3785e+001
+#       -Range:  0-300
+
+2.0000 F- + 1.0000 La+++  =  LaF2+
+        -llnl_gamma           4.0    
+        log_k           +6.6850
+	-delta_H	19.6648	kJ/mol	# Calculated enthalpy of reaction	LaF2+
+#	Enthalpy of formation:	-325.2 kcal/mol
+        -analytic 2.3923e+002 8.3559e-002 -6.0536e+003 -9.5821e+001 -9.4531e+001
+#       -Range:  0-300
+
+3.0000 F- + 1.0000 La+++  =  LaF3
+        -llnl_gamma           3.0    
+        log_k           +8.7081
+	-delta_H	-0.6276	kJ/mol	# Calculated enthalpy of reaction	LaF3
+#	Enthalpy of formation:	-410.2 kcal/mol
+        -analytic 4.5123e+002 1.3460e-001 -1.1334e+004 -1.7967e+002 -1.7699e+002
+#       -Range:  0-300
+
+4.0000 F- + 1.0000 La+++  =  LaF4-
+        -llnl_gamma           4.0    
+        log_k           +10.3647
+	-delta_H	-41.4216	kJ/mol	# Calculated enthalpy of reaction	LaF4-
+#	Enthalpy of formation:	-500.1 kcal/mol
+        -analytic 5.0747e+002 1.3563e-001 -1.1903e+004 -2.0108e+002 -1.8588e+002
+#       -Range:  0-300
+
+1.0000 La+++ + 1.0000 HPO4-- + 1.0000 H+  =  LaH2PO4++
+        -llnl_gamma           4.5    
+        log_k           +9.7417
+	-delta_H	-18.3468	kJ/mol	# Calculated enthalpy of reaction	LaH2PO4+2
+#	Enthalpy of formation:	-482.8 kcal/mol
+        -analytic 1.0530e+002 6.2177e-002 4.0686e+002 -4.6642e+001 6.3174e+000
+#       -Range:  0-300
+
+1.0000 La+++ + 1.0000 HCO3-  =  LaHCO3++
+        -llnl_gamma           4.5    
+        log_k           +1.9923
+	-delta_H	6.68603	kJ/mol	# Calculated enthalpy of reaction	LaHCO3+2
+#	Enthalpy of formation:	-332.9 kcal/mol
+        -analytic 3.6032e+001 3.0405e-002 5.1281e+001 -1.7478e+001 7.8933e-001
+#       -Range:  0-300
+
+1.0000 La+++ + 1.0000 HPO4--  =  LaHPO4+
+        -llnl_gamma           4.0    
+        log_k           +5.1000
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	LaHPO4+
+#	Enthalpy of formation:	-0 kcal/mol
+ 
+1.0000 NO3- + 1.0000 La+++  =  LaNO3++
+        -llnl_gamma           4.5    
+        log_k           +0.5813
+	-delta_H	-29.1667	kJ/mol	# Calculated enthalpy of reaction	LaNO3+2
+#	Enthalpy of formation:	-226 kcal/mol
+        -analytic 1.4136e+001 2.4247e-002 2.1998e+003 -1.1371e+001 3.4322e+001
+#       -Range:  0-300
+
+1.0000 La+++ + 1.0000 H2O  =  LaO+ +2.0000 H+
+        -llnl_gamma           4.0    
+        log_k           -18.1696
+	-delta_H	121.407	kJ/mol	# Calculated enthalpy of reaction	LaO+
+#	Enthalpy of formation:	-208.9 kcal/mol
+        -analytic 1.8691e+002 2.9275e-002 -1.4385e+004 -6.6906e+001 -2.2452e+002
+#       -Range:  0-300
+
+2.0000 H2O + 1.0000 La+++  =  LaO2- +4.0000 H+
+        -llnl_gamma           4.0    
+        log_k           -40.8105
+	-delta_H	318.126	kJ/mol	# Calculated enthalpy of reaction	LaO2-
+#	Enthalpy of formation:	-230.2 kcal/mol
+        -analytic 1.8374e+002 1.2355e-002 -2.2472e+004 -6.1779e+001 -3.5070e+002
+#       -Range:  0-300
+
+2.0000 H2O + 1.0000 La+++  =  LaO2H +3.0000 H+
+        -llnl_gamma           3.0    
+        log_k           -27.9095
+	-delta_H	237.375	kJ/mol	# Calculated enthalpy of reaction	LaO2H
+#	Enthalpy of formation:	-249.5 kcal/mol
+        -analytic 3.3862e+002 4.4808e-002 -2.4083e+004 -1.2088e+002 -3.7589e+002
+#       -Range:  0-300
+
+1.0000 La+++ + 1.0000 H2O  =  LaOH++ +1.0000 H+
+        -llnl_gamma           4.5    
+        log_k           -8.6405
+	-delta_H	82.4959	kJ/mol	# Calculated enthalpy of reaction	LaOH+2
+#	Enthalpy of formation:	-218.2 kcal/mol
+        -analytic 6.5529e+001 1.1104e-002 -6.3920e+003 -2.2646e+001 -9.9760e+001
+#       -Range:  0-300
+
+1.0000 La+++ + 1.0000 HPO4--  =  LaPO4 +1.0000 H+
+        -llnl_gamma           3.0    
+        log_k           -1.3618
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	LaPO4
+#	Enthalpy of formation:	-0 kcal/mol
+ 
+1.0000 SO4-- + 1.0000 La+++  =  LaSO4+
+        -llnl_gamma           4.0    
+        log_k           +3.6430
+	-delta_H	18.4096	kJ/mol	# Calculated enthalpy of reaction	LaSO4+
+#	Enthalpy of formation:	-382.6 kcal/mol
+        -analytic 3.0657e+002 8.4093e-002 -9.1074e+003 -1.2019e+002 -1.4220e+002
+#       -Range:  0-300
+
+2.0000 CH3COOH + 1.0000 Li+  =  Li(CH3COO)2- +2.0000 H+
+        -llnl_gamma           4.0    
+        log_k           -9.2674
+	-delta_H	-24.7609	kJ/mol	# Calculated enthalpy of reaction	Li(CH3COO)2-
+#	Enthalpy of formation:	-304.67 kcal/mol
+        -analytic -3.3702e+002 -6.0849e-002 1.1952e+004 1.2359e+002 1.8659e+002
+#       -Range:  0-300
+
+1.0000 Li+ + 1.0000 CH3COOH  =  LiCH3COO +1.0000 H+
+        -llnl_gamma           3.0    
+        log_k           -4.4589
+	-delta_H	-6.64419	kJ/mol	# Calculated enthalpy of reaction	LiCH3COO
+#	Enthalpy of formation:	-184.24 kcal/mol
+        -analytic -3.8391e+000 -7.3938e-004 -1.0829e+003 3.4134e-001 2.1318e+005
+#       -Range:  0-300
+
+1.0000 Li+ + 1.0000 Cl-  =  LiCl
+        -llnl_gamma           3.0    
+        log_k           -1.5115
+	-delta_H	3.36812	kJ/mol	# Calculated enthalpy of reaction	LiCl
+#	Enthalpy of formation:	-105.68 kcal/mol
+        -analytic 1.2484e+002 4.1941e-002 -3.2439e+003 -5.1708e+001 -5.0655e+001
+#       -Range:  0-300
+
+1.0000 Li+ + 1.0000 H2O  =  LiOH +1.0000 H+
+        -llnl_gamma           3.0    
+        log_k           -13.64
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	LiOH
+#	Enthalpy of formation:	-0 kcal/mol
+ 
+1.0000 SO4-- + 1.0000 Li+  =  LiSO4-
+        -llnl_gamma           4.0    
+        log_k           +0.7700
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	LiSO4-
+#	Enthalpy of formation:	-0 kcal/mol
+ 
+2.0000 CH3COOH + 1.0000 Lu+++  =  Lu(CH3COO)2+ +2.0000 H+
+        -llnl_gamma           4.0    
+        log_k           -4.9625
+	-delta_H	-38.5346	kJ/mol	# Calculated enthalpy of reaction	Lu(CH3COO)2+
+#	Enthalpy of formation:	-409.31 kcal/mol
+        -analytic -2.7341e+001 2.5097e-003 -1.4157e+003 7.5026e+000 6.9682e+005
+#       -Range:  0-300
+
+3.0000 CH3COOH + 1.0000 Lu+++  =  Lu(CH3COO)3 +3.0000 H+
+        -llnl_gamma           3.0    
+        log_k           -8.3489
+	-delta_H	-64.5173	kJ/mol	# Calculated enthalpy of reaction	Lu(CH3COO)3
+#	Enthalpy of formation:	-531.62 kcal/mol
+        -analytic -5.0225e+001 3.3508e-003 -6.2901e+002 1.3262e+001 9.0737e+005
+#       -Range:  0-300
+
+2.0000 HCO3- + 1.0000 Lu+++  =  Lu(CO3)2- +2.0000 H+
+        -llnl_gamma           4.0    
+        log_k           -6.8576
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Lu(CO3)2-
+#	Enthalpy of formation:	-0 kcal/mol
+ 
+2.0000 HPO4-- + 1.0000 Lu+++  =  Lu(HPO4)2-
+        -llnl_gamma           4.0    
+        log_k           +10.3000
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Lu(HPO4)2-
+#	Enthalpy of formation:	-0 kcal/mol
+ 
+2.0000 HPO4-- + 1.0000 Lu+++  =  Lu(PO4)2--- +2.0000 H+
+        -llnl_gamma           4.0    
+        log_k           -2.7437
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Lu(PO4)2-3
+#	Enthalpy of formation:	-0 kcal/mol
+ 
+2.0000 SO4-- + 1.0000 Lu+++  =  Lu(SO4)2-
+        -llnl_gamma           4.0    
+        log_k           +5.3000
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Lu(SO4)2-
+#	Enthalpy of formation:	-0 kcal/mol
+ 
+1.0000 Lu+++ + 1.0000 CH3COOH  =  LuCH3COO++ +1.0000 H+
+        -llnl_gamma           4.5    
+        log_k           -2.1037
+	-delta_H	-18.9703	kJ/mol	# Calculated enthalpy of reaction	LuCH3COO+2
+#	Enthalpy of formation:	-288.534 kcal/mol
+        -analytic -6.5982e+000 2.4512e-003 -1.2666e+003 1.4226e+000 4.0045e+005
+#       -Range:  0-300
+
+1.0000 Lu+++ + 1.0000 HCO3-  =  LuCO3+ +1.0000 H+
+        -llnl_gamma           4.0    
+        log_k           -2.0392
+	-delta_H	78.2324	kJ/mol	# Calculated enthalpy of reaction	LuCO3+
+#	Enthalpy of formation:	-314.1 kcal/mol
+        -analytic 2.3840e+002 5.4774e-002 -6.8317e+003 -9.4500e+001 -1.0667e+002
+#       -Range:  0-300
+
+1.0000 Lu+++ + 1.0000 Cl-  =  LuCl++
+        -llnl_gamma           4.5    
+        log_k           -0.0579
+	-delta_H	13.5269	kJ/mol	# Calculated enthalpy of reaction	LuCl+2
+#	Enthalpy of formation:	-204.6 kcal/mol
+        -analytic 6.6161e+001 3.6521e-002 -1.2938e+003 -2.9397e+001 -2.0209e+001
+#       -Range:  0-300
+
+2.0000 Cl- + 1.0000 Lu+++  =  LuCl2+
+        -llnl_gamma           4.0    
+        log_k           -0.6289
+	-delta_H	15.7569	kJ/mol	# Calculated enthalpy of reaction	LuCl2+
+#	Enthalpy of formation:	-244 kcal/mol
+        -analytic 1.8608e+002 7.7283e-002 -4.2349e+003 -7.9007e+001 -6.6137e+001
+#       -Range:  0-300
+
+3.0000 Cl- + 1.0000 Lu+++  =  LuCl3
+        -llnl_gamma           3.0    
+        log_k           -1.1999
+	-delta_H	3.56895	kJ/mol	# Calculated enthalpy of reaction	LuCl3
+#	Enthalpy of formation:	-286.846 kcal/mol
+        -analytic 3.7060e+002 1.2564e-001 -8.9374e+003 -1.5325e+002 -1.3957e+002
+#       -Range:  0-300
+
+4.0000 Cl- + 1.0000 Lu+++  =  LuCl4-
+        -llnl_gamma           4.0    
+        log_k           -1.771
+	-delta_H	-25.8069	kJ/mol	# Calculated enthalpy of reaction	LuCl4-
+#	Enthalpy of formation:	-333.8 kcal/mol
+        -analytic 3.8876e+002 1.2200e-001 -8.6965e+003 -1.6071e+002 -1.3582e+002
+#       -Range:  0-300
+
+1.0000 Lu+++ + 1.0000 F-  =  LuF++
+        -llnl_gamma           4.5    
+        log_k           +4.8085
+	-delta_H	25.7316	kJ/mol	# Calculated enthalpy of reaction	LuF+2
+#	Enthalpy of formation:	-241.9 kcal/mol
+        -analytic 9.0303e+001 4.0963e-002 -2.4140e+003 -3.6203e+001 -3.7694e+001
+#       -Range:  0-300
+
+2.0000 F- + 1.0000 Lu+++  =  LuF2+
+        -llnl_gamma           4.0    
+        log_k           +8.4442
+	-delta_H	14.2256	kJ/mol	# Calculated enthalpy of reaction	LuF2+
+#	Enthalpy of formation:	-324.8 kcal/mol
+        -analytic 2.1440e+002 8.2559e-002 -4.7009e+003 -8.6790e+001 -7.3417e+001
+#       -Range:  0-300
+
+3.0000 F- + 1.0000 Lu+++  =  LuF3
+        -llnl_gamma           3.0    
+        log_k           +11.0999
+	-delta_H	-12.3428	kJ/mol	# Calculated enthalpy of reaction	LuF3
+#	Enthalpy of formation:	-411.3 kcal/mol
+        -analytic 4.0247e+002 1.3233e-001 -8.6775e+003 -1.6232e+002 -1.3552e+002
+#       -Range:  0-300
+
+4.0000 F- + 1.0000 Lu+++  =  LuF4-
+        -llnl_gamma           4.0    
+        log_k           +13.2967
+	-delta_H	-64.0152	kJ/mol	# Calculated enthalpy of reaction	LuF4-
+#	Enthalpy of formation:	-503.8 kcal/mol
+        -analytic 4.2541e+002 1.3070e-001 -7.4276e+003 -1.7220e+002 -1.1603e+002
+#       -Range:  0-300
+
+1.0000 Lu+++ + 1.0000 HPO4-- + 1.0000 H+  =  LuH2PO4++
+        -llnl_gamma           4.5    
+        log_k           +9.5950
+	-delta_H	-23.786	kJ/mol	# Calculated enthalpy of reaction	LuH2PO4+2
+#	Enthalpy of formation:	-482.4 kcal/mol
+        -analytic 9.4223e+001 6.1797e-002 1.1102e+003 -4.3131e+001 1.7296e+001
+#       -Range:  0-300
+
+1.0000 Lu+++ + 1.0000 HCO3-  =  LuHCO3++
+        -llnl_gamma           4.5    
+        log_k           +1.9190
+	-delta_H	1.66523	kJ/mol	# Calculated enthalpy of reaction	LuHCO3+2
+#	Enthalpy of formation:	-332.4 kcal/mol
+        -analytic 2.3187e+001 2.9604e-002 8.1268e+002 -1.3252e+001 1.2674e+001
+#       -Range:  0-300
+
+1.0000 Lu+++ + 1.0000 HPO4--  =  LuHPO4+
+        -llnl_gamma           4.0    
+        log_k           +6.0000
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	LuHPO4+
+#	Enthalpy of formation:	-0 kcal/mol
+ 
+1.0000 NO3- + 1.0000 Lu+++  =  LuNO3++
+        -llnl_gamma           4.5    
+        log_k           +0.5813
+	-delta_H	-41.7187	kJ/mol	# Calculated enthalpy of reaction	LuNO3+2
+#	Enthalpy of formation:	-227.3 kcal/mol
+        -analytic 1.7412e+000 2.3703e-002 3.2605e+003 -7.7334e+000 5.0876e+001
+#       -Range:  0-300
+
+1.0000 Lu+++ + 1.0000 H2O  =  LuO+ +2.0000 H+
+        -llnl_gamma           4.0    
+        log_k           -15.3108
+	-delta_H	99.6503	kJ/mol	# Calculated enthalpy of reaction	LuO+
+#	Enthalpy of formation:	-212.4 kcal/mol
+        -analytic 1.5946e+002 2.6603e-002 -1.2215e+004 -5.7276e+001 -1.9065e+002
+#       -Range:  0-300
+
+2.0000 H2O + 1.0000 Lu+++  =  LuO2- +4.0000 H+
+        -llnl_gamma           4.0    
+        log_k           -31.9411
+	-delta_H	258.713	kJ/mol	# Calculated enthalpy of reaction	LuO2-
+#	Enthalpy of formation:	-242.7 kcal/mol
+        -analytic 1.1522e+002 5.0221e-003 -1.6847e+004 -3.7244e+001 -2.6292e+002
+#       -Range:  0-300
+
+2.0000 H2O + 1.0000 Lu+++  =  LuO2H +3.0000 H+
+        -llnl_gamma           3.0    
+        log_k           -23.878
+	-delta_H	206.832	kJ/mol	# Calculated enthalpy of reaction	LuO2H
+#	Enthalpy of formation:	-255.1 kcal/mol
+        -analytic 2.8768e+002 4.2338e-002 -2.0443e+004 -1.0330e+002 -3.1907e+002
+#       -Range:  0-300
+
+1.0000 Lu+++ + 1.0000 H2O  =  LuOH++ +1.0000 H+
+        -llnl_gamma           4.5    
+        log_k           -7.6143
+	-delta_H	72.0359	kJ/mol	# Calculated enthalpy of reaction	LuOH+2
+#	Enthalpy of formation:	-219 kcal/mol
+        -analytic 4.2937e+001 9.2421e-003 -4.9953e+003 -1.4769e+001 -7.7960e+001
+#       -Range:  0-300
+
+1.0000 Lu+++ + 1.0000 HPO4--  =  LuPO4 +1.0000 H+
+        -llnl_gamma           3.0    
+        log_k           +0.6782
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	LuPO4
+#	Enthalpy of formation:	-0 kcal/mol
+ 
+1.0000 SO4-- + 1.0000 Lu+++  =  LuSO4+
+        -llnl_gamma           4.0    
+        log_k           +3.5697
+	-delta_H	19.5393	kJ/mol	# Calculated enthalpy of reaction	LuSO4+
+#	Enthalpy of formation:	-380.63 kcal/mol
+        -analytic 3.0108e+002 8.5238e-002 -8.8411e+003 -1.1850e+002 -1.3805e+002
+#       -Range:  0-300
+
+2.0000 CH3COOH + 1.0000 Mg++  =  Mg(CH3COO)2 +2.0000 H+
+        -llnl_gamma           3.0    
+        log_k           -7.473
+	-delta_H	-23.8195	kJ/mol	# Calculated enthalpy of reaction	Mg(CH3COO)2
+#	Enthalpy of formation:	-349.26 kcal/mol
+        -analytic -4.3954e+001 -3.1842e-004 -1.2033e+003 1.3556e+001 6.3058e+005
+#       -Range:  0-300
+
+4.0000 Mg++ + 4.0000 H2O  =  Mg4(OH)4++++ +4.0000 H+
+        -llnl_gamma           5.5    
+        log_k           -39.75
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Mg4(OH)4+4
+#	Enthalpy of formation:	-0 kcal/mol
+ 
+1.0000 Mg++ + 1.0000 H2O + 1.0000 B(OH)3  =  MgB(OH)4+ +1.0000 H+
+        -llnl_gamma           4.0    
+        log_k           -7.3467
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	MgB(OH)4+
+#	Enthalpy of formation:	-0 kcal/mol
+ 
+1.0000 Mg++ + 1.0000 CH3COOH  =  MgCH3COO+ +1.0000 H+
+        -llnl_gamma           4.0    
+        log_k           -3.4781
+	-delta_H	-8.42239	kJ/mol	# Calculated enthalpy of reaction	MgAcetate+
+#	Enthalpy of formation:	-229.48 kcal/mol
+        -analytic -2.3548e+001 -1.6071e-003 -4.2228e+002 7.7009e+000 2.5981e+005
+#       -Range:  0-300
+
+1.0000 Mg++ + 1.0000 HCO3-  =  MgCO3 +1.0000 H+
+        -llnl_gamma           3.0    
+        log_k           -7.3499
+	-delta_H	23.8279	kJ/mol	# Calculated enthalpy of reaction	MgCO3
+#	Enthalpy of formation:	-270.57 kcal/mol
+        -analytic 2.3465e+002 5.5538e-002 -8.3947e+003 -9.3104e+001 -1.3106e+002
+#       -Range:  0-300
+
+1.0000 Mg++ + 1.0000 Cl-  =  MgCl+
+        -llnl_gamma           4.0    
+        log_k           -0.1349
+	-delta_H	-0.58576	kJ/mol	# Calculated enthalpy of reaction	MgCl+
+#	Enthalpy of formation:	-151.44 kcal/mol
+        -analytic 4.3363e+001 3.2858e-002 1.1878e+002 -2.1688e+001 1.8403e+000
+#       -Range:  0-300
+
+1.0000 Mg++ + 1.0000 F-  =  MgF+
+        -llnl_gamma           4.0    
+        log_k           +1.3524
+	-delta_H	2.37233	kJ/mol	# Calculated enthalpy of reaction	MgF+
+#	Enthalpy of formation:	-190.95 kcal/mol
+        -analytic 6.4311e+001 3.5184e-002 -7.3241e+002 -2.8678e+001 -1.1448e+001
+#       -Range:  0-300
+
+1.0000 Mg++ + 1.0000 HPO4-- + 1.0000 H+  =  MgH2PO4+
+        -llnl_gamma           4.0    
+        log_k           +1.6600
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	MgH2PO4+
+#	Enthalpy of formation:	-0 kcal/mol
+ 
+1.0000 Mg++ + 1.0000 HCO3-  =  MgHCO3+
+        -llnl_gamma           4.0    
+        log_k           +1.0357
+	-delta_H	2.15476	kJ/mol	# Calculated enthalpy of reaction	MgHCO3+
+#	Enthalpy of formation:	-275.75 kcal/mol
+        -analytic 3.8459e+001 3.0076e-002 9.8068e+001 -1.8869e+001 1.5187e+000
+#       -Range:  0-300
+
+1.0000 Mg++ + 1.0000 HPO4--  =  MgHPO4
+        -llnl_gamma           3.0    
+        log_k           +2.9100
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	MgHPO4
+#	Enthalpy of formation:	-0 kcal/mol
+ 
+2.0000 HPO4-- + 1.0000 Mg++  =  MgP2O7-- +1.0000 H2O
+        -llnl_gamma           4.0    
+        log_k           +3.4727
+	-delta_H	38.5451	kJ/mol	# Calculated enthalpy of reaction	MgP2O7-2
+#	Enthalpy of formation:	-2725.74 kJ/mol
+        -analytic 4.8038e+002 1.2530e-001 -1.5175e+004 -1.8724e+002 -2.3693e+002
+#       -Range:  0-300
+
+1.0000 Mg++ + 1.0000 HPO4--  =  MgPO4- +1.0000 H+
+        -llnl_gamma           4.0    
+        log_k           -5.7328
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	MgPO4-
+#	Enthalpy of formation:	-0 kcal/mol
+ 
+1.0000 SO4-- + 1.0000 Mg++  =  MgSO4
+        -llnl_gamma           3.0    
+        log_k           +2.4117
+	-delta_H	19.6051	kJ/mol	# Calculated enthalpy of reaction	MgSO4
+#	Enthalpy of formation:	-1355.96 kJ/mol
+        -analytic 1.7994e+002 6.4715e-002 -4.7314e+003 -7.3123e+001 -8.0408e+001
+#       -Range:  0-200
+
+2.0000 CH3COOH + 1.0000 Mn++  =  Mn(CH3COO)2 +2.0000 H+
+        -llnl_gamma           3.0    
+        log_k           -7.4547
+	-delta_H	-11.4893	kJ/mol	# Calculated enthalpy of reaction	Mn(CH3COO)2
+#	Enthalpy of formation:	-287.67 kcal/mol
+        -analytic -9.0558e-001 5.9656e-003 -4.3531e+003 -1.1063e+000 8.0323e+005
+#       -Range:  0-300
+
+3.0000 CH3COOH + 1.0000 Mn++  =  Mn(CH3COO)3- +3.0000 H+
+        -llnl_gamma           4.0    
+        log_k           -11.8747
+	-delta_H	-30.3591	kJ/mol	# Calculated enthalpy of reaction	Mn(CH3COO)3-
+#	Enthalpy of formation:	-408.28 kcal/mol
+        -analytic -3.8531e+000 -9.9140e-003 -1.2065e+004 5.1424e+000 2.0175e+006
+#       -Range:  0-300
+
+2.0000 NO3- + 1.0000 Mn++  =  Mn(NO3)2
+        -llnl_gamma           3.0    
+        log_k           +0.6000
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Mn(NO3)2
+#	Enthalpy of formation:	-0 kcal/mol
+ 
+2.0000 H2O + 1.0000 Mn++  =  Mn(OH)2 +2.0000 H+
+        -llnl_gamma           3.0    
+        log_k           -22.2
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Mn(OH)2
+#	Enthalpy of formation:	-0 kcal/mol
+ 
+3.0000 H2O + 1.0000 Mn++  =  Mn(OH)3- +3.0000 H+
+        -llnl_gamma           4.0    
+        log_k           -34.2278
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Mn(OH)3-
+#	Enthalpy of formation:	-0 kcal/mol
+ 
+4.0000 H2O + 1.0000 Mn++  =  Mn(OH)4-- +4.0000 H+
+        -llnl_gamma           4.0    
+        log_k           -48.3
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Mn(OH)4-2
+#	Enthalpy of formation:	-0 kcal/mol
+ 
+3.0000 H2O + 2.0000 Mn++  =  Mn2(OH)3+ +3.0000 H+
+        -llnl_gamma           4.0    
+        log_k           -23.9
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Mn2(OH)3+
+#	Enthalpy of formation:	-0 kcal/mol
+ 
+2.0000 Mn++ + 1.0000 H2O  =  Mn2OH+++ +1.0000 H+
+        -llnl_gamma           5.0    
+        log_k           -10.56
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Mn2OH+3
+#	Enthalpy of formation:	-0 kcal/mol
+ 
+1.0000 Mn++ + 1.0000 CH3COOH  =  MnCH3COO+ +1.0000 H+
+        -llnl_gamma           4.0    
+        log_k           -3.5404
+	-delta_H	-3.07942	kJ/mol	# Calculated enthalpy of reaction	MnCH3COO+
+#	Enthalpy of formation:	-169.56 kcal/mol
+        -analytic -1.4061e+001 1.8149e-003 -8.6438e+002 4.0354e+000 2.5831e+005
+#       -Range:  0-300
+
+1.0000 Mn++ + 1.0000 HCO3-  =  MnCO3 +1.0000 H+
+        -llnl_gamma           3.0    
+        log_k           -5.8088
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	MnCO3
+#	Enthalpy of formation:	-0 kcal/mol
+ 
+1.0000 Mn++ + 1.0000 Cl-  =  MnCl+
+        -llnl_gamma           4.0    
+        log_k           +0.3013
+	-delta_H	18.3134	kJ/mol	# Calculated enthalpy of reaction	MnCl+
+#	Enthalpy of formation:	-88.28 kcal/mol
+        -analytic 8.7072e+001 4.0361e-002 -2.1786e+003 -3.6966e+001 -3.4022e+001
+#       -Range:  0-300
+
+3.0000 Cl- + 1.0000 Mn++  =  MnCl3-
+        -llnl_gamma           4.0    
+        log_k           -0.3324
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	MnCl3-
+#	Enthalpy of formation:	-0 kcal/mol
+ 
+1.0000 Mn++ + 1.0000 F-  =  MnF+
+        -llnl_gamma           4.0    
+        log_k           +1.4300
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	MnF+
+#	Enthalpy of formation:	-0 kcal/mol
+ 
+1.0000 Mn++ + 1.0000 HPO4-- + 1.0000 H+  =  MnH2PO4+
+        -llnl_gamma           4.0    
+        log_k           +8.5554
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	MnH2PO4+
+#	Enthalpy of formation:	-0 kcal/mol
+ 
+1.0000 Mn++ + 1.0000 HCO3-  =  MnHCO3+
+        -llnl_gamma           4.0    
+        log_k           +0.8816
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	MnHCO3+
+#	Enthalpy of formation:	-0 kcal/mol
+ 
+1.0000 Mn++ + 1.0000 HPO4--  =  MnHPO4
+        -llnl_gamma           3.0    
+        log_k           +3.5800
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	MnHPO4
+#	Enthalpy of formation:	-0 kcal/mol
+ 
+1.0000 NO3- + 1.0000 Mn++  =  MnNO3+
+        -llnl_gamma           4.0    
+        log_k           +0.2000
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	MnNO3+
+#	Enthalpy of formation:	-0 kcal/mol
+ 
+1.5000 H2O + 1.2500 O2 + 1.0000 Mn++  =  MnO4- +3.0000 H+
+        -llnl_gamma           3.5    
+        log_k           -20.2963
+	-delta_H	123.112	kJ/mol	# Calculated enthalpy of reaction	MnO4-
+#	Enthalpy of formation:	-129.4 kcal/mol
+        -analytic 1.8544e+001 -1.7618e-002 -6.7332e+003 -3.3193e+000 -2.4924e+005
+#       -Range:  0-300
+
+1.0000 Mn++ + 1.0000 H2O  =  MnOH+ +1.0000 H+
+        -llnl_gamma           4.0    
+        log_k           -10.59
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	MnOH+
+#	Enthalpy of formation:	-0 kcal/mol
+ 
+1.0000 Mn++ + 1.0000 HPO4--  =  MnPO4- +1.0000 H+
+        -llnl_gamma           4.0    
+        log_k           -5.1318
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	MnPO4-
+#	Enthalpy of formation:	-0 kcal/mol
+ 
+1.0000 SO4-- + 1.0000 Mn++  =  MnSO4
+        -llnl_gamma           3.0    
+        log_k           +2.3529
+	-delta_H	14.1168	kJ/mol	# Calculated enthalpy of reaction	MnSO4
+#	Enthalpy of formation:	-266.75 kcal/mol
+        -analytic 2.9448e+002 8.5294e-002 -8.1366e+003 -1.1729e+002 -1.2705e+002
+#       -Range:  0-300
+
+1.0000 SeO4-- + 1.0000 Mn++  =  MnSeO4
+        -llnl_gamma           3.0    
+        log_k           +2.4300
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	MnSeO4
+#	Enthalpy of formation:	-0 kcal/mol
+ 
+2.0000 CH3COOH + 1.0000 NH3  =  NH4(CH3COO)2- +1.0000 H+
+        -llnl_gamma           4.0    
+        log_k           -0.1928
+	-delta_H	-56.735	kJ/mol	# Calculated enthalpy of reaction	NH4(CH3COO)2-
+#	Enthalpy of formation:	-265.2 kcal/mol
+        -analytic 3.7137e+001 -1.2242e-002 -8.4764e+003 -8.4308e+000 1.3883e+006
+#       -Range:  0-300
+
+1.0000 NH3 + 1.0000 H+  =  NH4+
+        -llnl_gamma           2.5    
+        log_k           +9.2410
+	-delta_H	-51.9234	kJ/mol	# Calculated enthalpy of reaction	NH4+
+#	Enthalpy of formation:	-31.85 kcal/mol
+        -analytic -1.4527e+001 -5.0518e-003 3.0447e+003 6.0865e+000 4.7515e+001
+#       -Range:  0-300
+
+1.0000 NH3 + 1.0000 CH3COOH  =  NH4CH3COO
+        -llnl_gamma           3.0    
+        log_k           +4.6964
+	-delta_H	-48.911	kJ/mol	# Calculated enthalpy of reaction	NH4CH3COO
+#	Enthalpy of formation:	-147.23 kcal/mol
+        -analytic 1.4104e+001 -4.3664e-003 -1.0746e+003 -3.6999e+000 4.1428e+005
+#       -Range:  0-300
+
+1.0000 SO4-- + 1.0000 NH3 + 1.0000 H+  =  NH4SO4-
+        -llnl_gamma           4.0    
+        log_k           +0.9400
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	NH4SO4-
+#	Enthalpy of formation:	-0 kcal/mol
+ 
+1.0000 Sb(OH)3 + 1.0000 NH3  =  NH4SbO2 +1.0000 H2O
+        -llnl_gamma           3.0    
+        log_k           -2.5797
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	NH4SbO2
+#	Enthalpy of formation:	-0 kcal/mol
+ 
+2.0000 CH3COOH + 1.0000 Na+  =  Na(CH3COO)2- +2.0000 H+
+        -llnl_gamma           4.0    
+        log_k           -9.9989
+	-delta_H	-11.5771	kJ/mol	# Calculated enthalpy of reaction	Na(CH3COO)2-
+#	Enthalpy of formation:	-292.4 kcal/mol
+        -analytic -2.9232e+002 -5.5708e-002 9.6601e+003 1.0772e+002 1.5082e+002
+#       -Range:  0-300
+
+1.0000 O_phthalate-2 + 1.0000 Na+  =  Na(O_phthalate)-
+        -llnl_gamma           4.0    
+        log_k           +0.7000
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Na(O_phthalate)-
+#	Enthalpy of formation:	-0 kcal/mol
+ 
+2.0000 Na+ + 2.0000 HPO4--  =  Na2P2O7-- +1.0000 H2O
+        -llnl_gamma           4.0    
+        log_k           +0.4437
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Na2P2O7-2
+#	Enthalpy of formation:	-0 kcal/mol
+ 
+2.0000 H2O + 1.0000 Na+ + 1.0000 Al+++  =  NaAlO2 +4.0000 H+
+        -llnl_gamma           3.0    
+        log_k           -23.6266
+	-delta_H	190.326	kJ/mol	# Calculated enthalpy of reaction	NaAlO2
+#	Enthalpy of formation:	-277.259 kcal/mol
+        -analytic 1.2288e+002 3.4921e-002 -1.2808e+004 -4.6046e+001 -1.9990e+002
+#       -Range:  0-300
+
+1.0000 Na+ + 1.0000 H2O + 1.0000 B(OH)3  =  NaB(OH)4 +1.0000 H+
+        -llnl_gamma           3.0    
+        log_k           -8.974
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	NaB(OH)4
+#	Enthalpy of formation:	-0 kcal/mol
+ 
+1.0000 Na+ + 1.0000 Br-  =  NaBr
+        -llnl_gamma           3.0    
+        log_k           -1.3568
+	-delta_H	6.87431	kJ/mol	# Calculated enthalpy of reaction	NaBr
+#	Enthalpy of formation:	-84.83 kcal/mol
+        -analytic 1.1871e+002 3.7271e-002 -3.4061e+003 -4.8386e+001 -5.3184e+001
+#       -Range:  0-300
+
+1.0000 Na+ + 1.0000 CH3COOH  =  NaCH3COO +1.0000 H+
+        -llnl_gamma           3.0    
+        log_k           -4.8606
+	-delta_H	-0.029288	kJ/mol	# Calculated enthalpy of reaction	NaCH3COO
+#	Enthalpy of formation:	-173.54 kcal/mol
+        -analytic 6.4833e+000 -1.8739e-003 -2.0902e+003 -2.6121e+000 2.3990e+005
+#       -Range:  0-300
+
+1.0000 Na+ + 1.0000 HCO3-  =  NaCO3- +1.0000 H+
+        -llnl_gamma           4.0    
+        log_k           -9.8144
+	-delta_H	-5.6521	kJ/mol	# Calculated enthalpy of reaction	NaCO3-
+#	Enthalpy of formation:	-935.885 kJ/mol
+        -analytic 1.6939e+002 5.3122e-004 -7.6768e+003 -6.2078e+001 -1.1984e+002
+#       -Range:  0-300
+
+1.0000 Na+ + 1.0000 Cl-  =  NaCl
+        -llnl_gamma           3.0    
+        log_k           -0.777
+	-delta_H	5.21326	kJ/mol	# Calculated enthalpy of reaction	NaCl
+#	Enthalpy of formation:	-96.12 kcal/mol
+        -analytic 1.1398e+002 3.6386e-002 -3.0847e+003 -4.6571e+001 -4.8167e+001
+#       -Range:  0-300
+
+1.0000 Na+ + 1.0000 F-  =  NaF
+        -llnl_gamma           3.0    
+        log_k           -0.9976
+	-delta_H	7.20903	kJ/mol	# Calculated enthalpy of reaction	NaF
+#	Enthalpy of formation:	-135.86 kcal/mol
+        -analytic 1.2507e+002 3.8619e-002 -3.5436e+003 -5.0787e+001 -5.5332e+001
+#       -Range:  0-300
+
+1.0000 Na+ + 1.0000 HCO3-  =  NaHCO3
+        -llnl_gamma           3.0    
+        log_k           +0.1541
+	-delta_H	-13.7741	kJ/mol	# Calculated enthalpy of reaction	NaHCO3
+#	Enthalpy of formation:	-944.007 kJ/mol
+        -analytic -9.0668e+001 -2.9866e-002 2.7947e+003 3.6515e+001 4.7489e+001
+#       -Range:  0-200
+
+2.0000 HPO4-- + 1.0000 Na+ + 1.0000 H+  =  NaHP2O7-- +1.0000 H2O
+        -llnl_gamma           4.0    
+        log_k           +6.8498
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	NaHP2O7-2
+#	Enthalpy of formation:	-0 kcal/mol
+ 
+1.0000 Na+ + 1.0000 HPO4--  =  NaHPO4-
+        -llnl_gamma           4.0    
+        log_k           +0.9200
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	NaHPO4-
+#	Enthalpy of formation:	-0 kcal/mol
+ 
+1.0000 SiO2 + 1.0000 Na+ + 1.0000 H2O  =  NaHSiO3 +1.0000 H+
+        -llnl_gamma           3.0    
+        log_k           -8.304
+	-delta_H	11.6524	kJ/mol	# Calculated enthalpy of reaction	NaHSiO3
+#	Enthalpy of formation:	-332.74 kcal/mol
+        -analytic 3.6045e+001 -9.0411e-003 -6.6605e+003 -1.0447e+001 5.8415e+005
+#       -Range:  0-300
+
+1.0000 Na+ + 1.0000 I-  =  NaI
+        -llnl_gamma           3.0    
+        log_k           -1.54
+	-delta_H	7.33455	kJ/mol	# Calculated enthalpy of reaction	NaI
+#	Enthalpy of formation:	-69.28 kcal/mol
+        -analytic 9.8742e+001 3.2917e-002 -2.7576e+003 -4.0748e+001 -4.3058e+001
+#       -Range:  0-300
+
+1.0000 Na+ + 1.0000 H2O  =  NaOH +1.0000 H+
+        -llnl_gamma           3.0    
+        log_k           -14.7948
+	-delta_H	53.6514	kJ/mol	# Calculated enthalpy of reaction	NaOH
+#	Enthalpy of formation:	-112.927 kcal/mol
+        -analytic 8.7326e+001 2.3555e-002 -5.4770e+003 -3.6678e+001 -8.5489e+001
+#       -Range:  0-300
+
+2.0000 HPO4-- + 1.0000 Na+  =  NaP2O7--- +1.0000 H2O
+        -llnl_gamma           4.0    
+        log_k           -1.4563
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	NaP2O7-3
+#	Enthalpy of formation:	-0 kcal/mol
+ 
+1.0000 SO4-- + 1.0000 Na+  =  NaSO4-
+        -llnl_gamma           4.0    
+        log_k           +0.8200
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	NaSO4-
+#	Enthalpy of formation:	-0 kcal/mol
+ 
+2.0000 CH3COOH + 1.0000 Nd+++  =  Nd(CH3COO)2+ +2.0000 H+
+        -llnl_gamma           4.0    
+        log_k           -4.9771
+	-delta_H	-22.6354	kJ/mol	# Calculated enthalpy of reaction	Nd(CH3COO)2+
+#	Enthalpy of formation:	-404.11 kcal/mol
+        -analytic -2.2128e+001 1.0975e-003 -7.1543e+002 5.8799e+000 4.1748e+005
+#       -Range:  0-300
+
+3.0000 CH3COOH + 1.0000 Nd+++  =  Nd(CH3COO)3 +3.0000 H+
+        -llnl_gamma           3.0    
+        log_k           -8.2976
+	-delta_H	-38.8694	kJ/mol	# Calculated enthalpy of reaction	Nd(CH3COO)3
+#	Enthalpy of formation:	-524.09 kcal/mol
+        -analytic -4.5726e+001 -2.6143e-003 5.9389e+002 1.2679e+001 4.3320e+005
+#       -Range:  0-300
+
+2.0000 HCO3- + 1.0000 Nd+++  =  Nd(CO3)2- +2.0000 H+
+        -llnl_gamma           4.0    
+        log_k           -8.0576
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Nd(CO3)2-
+#	Enthalpy of formation:	-0 kcal/mol
+ 
+2.0000 HPO4-- + 1.0000 Nd+++  =  Nd(HPO4)2-
+        -llnl_gamma           4.0    
+        log_k           +9.1000
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Nd(HPO4)2-
+#	Enthalpy of formation:	-0 kcal/mol
+ 
+# Redundant with NdO2-
+#4.0000 H2O + 1.0000 Nd+++  =  Nd(OH)4- +4.0000 H+
+#        -llnl_gamma           4.0    
+#        log_k           -37.0803
+#	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Nd(OH)4-
+##	Enthalpy of formation:	-0 kcal/mol
+ 
+2.0000 HPO4-- + 1.0000 Nd+++  =  Nd(PO4)2--- +2.0000 H+
+        -llnl_gamma           4.0    
+        log_k           -5.1437
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Nd(PO4)2-3
+#	Enthalpy of formation:	-0 kcal/mol
+ 
+2.0000 SO4-- + 1.0000 Nd+++  =  Nd(SO4)2-
+        -llnl_gamma           4.0    
+        log_k           -255.7478
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Nd(SO4)2-
+#	Enthalpy of formation:	-0 kcal/mol
+ 
+2.0000 Nd+++ + 2.0000 H2O  =  Nd2(OH)2++++ +2.0000 H+
+        -llnl_gamma           5.5    
+        log_k           -13.8902
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Nd2(OH)2+4
+#	Enthalpy of formation:	-0 kcal/mol
+ 
+1.0000 Nd+++ + 1.0000 CH3COOH  =  NdCH3COO++ +1.0000 H+
+        -llnl_gamma           4.5    
+        log_k           -2.0891
+	-delta_H	-12.0081	kJ/mol	# Calculated enthalpy of reaction	NdCH3COO+2
+#	Enthalpy of formation:	-285.47 kcal/mol
+        -analytic -1.6006e+001 4.1948e-004 -3.6469e+002 4.9280e+000 2.5187e+005
+#       -Range:  0-300
+
+1.0000 Nd+++ + 1.0000 HCO3-  =  NdCO3+ +1.0000 H+
+        -llnl_gamma           4.0    
+        log_k           -2.6256
+	-delta_H	91.6212	kJ/mol	# Calculated enthalpy of reaction	NdCO3+
+#	Enthalpy of formation:	-309.5 kcal/mol
+        -analytic 2.3399e+002 5.3454e-002 -7.0513e+003 -9.2500e+001 -1.1010e+002
+#       -Range:  0-300
+
+1.0000 Nd+++ + 1.0000 Cl-  =  NdCl++
+        -llnl_gamma           4.5    
+        log_k           +0.3086
+	-delta_H	14.3637	kJ/mol	# Calculated enthalpy of reaction	NdCl+2
+#	Enthalpy of formation:	-203 kcal/mol
+        -analytic 9.4587e+001 3.9331e-002 -2.4200e+003 -3.9550e+001 -3.7790e+001
+#       -Range:  0-300
+
+2.0000 Cl- + 1.0000 Nd+++  =  NdCl2+
+        -llnl_gamma           4.0    
+        log_k           +0.0308
+	-delta_H	20.3593	kJ/mol	# Calculated enthalpy of reaction	NdCl2+
+#	Enthalpy of formation:	-241.5 kcal/mol
+        -analytic 2.5840e+002 8.4118e-002 -7.2056e+003 -1.0477e+002 -1.1251e+002
+#       -Range:  0-300
+
+3.0000 Cl- + 1.0000 Nd+++  =  NdCl3
+        -llnl_gamma           3.0    
+        log_k           -0.3203
+	-delta_H	15.0582	kJ/mol	# Calculated enthalpy of reaction	NdCl3
+#	Enthalpy of formation:	-282.7 kcal/mol
+        -analytic 4.9362e+002 1.3485e-001 -1.4309e+004 -1.9645e+002 -2.2343e+002
+#       -Range:  0-300
+
+4.0000 Cl- + 1.0000 Nd+++  =  NdCl4-
+        -llnl_gamma           4.0    
+        log_k           -0.7447
+	-delta_H	-3.21331	kJ/mol	# Calculated enthalpy of reaction	NdCl4-
+#	Enthalpy of formation:	-327 kcal/mol
+        -analytic 6.0548e+002 1.4227e-001 -1.8055e+004 -2.3765e+002 -2.8191e+002
+#       -Range:  0-300
+
+1.0000 Nd+++ + 1.0000 F-  =  NdF++
+        -llnl_gamma           4.5    
+        log_k           +4.3687
+	-delta_H	22.8028	kJ/mol	# Calculated enthalpy of reaction	NdF+2
+#	Enthalpy of formation:	-241.2 kcal/mol
+        -analytic 1.1461e+002 4.3014e-002 -3.2461e+003 -4.5326e+001 -5.0687e+001
+#       -Range:  0-300
+
+2.0000 F- + 1.0000 Nd+++  =  NdF2+
+        -llnl_gamma           4.0    
+        log_k           +7.5646
+	-delta_H	13.8072	kJ/mol	# Calculated enthalpy of reaction	NdF2+
+#	Enthalpy of formation:	-323.5 kcal/mol
+        -analytic 2.7901e+002 8.7910e-002 -7.2424e+003 -1.1046e+002 -1.1309e+002
+#       -Range:  0-300
+
+3.0000 F- + 1.0000 Nd+++  =  NdF3
+        -llnl_gamma           3.0    
+        log_k           +9.8809
+	-delta_H	-8.1588	kJ/mol	# Calculated enthalpy of reaction	NdF3
+#	Enthalpy of formation:	-408.9 kcal/mol
+        -analytic 5.2220e+002 1.4154e-001 -1.3697e+004 -2.0551e+002 -2.1388e+002
+#       -Range:  0-300
+
+4.0000 F- + 1.0000 Nd+++  =  NdF4-
+        -llnl_gamma           4.0    
+        log_k           +11.8307
+	-delta_H	-48.5344	kJ/mol	# Calculated enthalpy of reaction	NdF4-
+#	Enthalpy of formation:	-498.7 kcal/mol
+        -analytic 6.1972e+002 1.4620e-001 -1.5869e+004 -2.4175e+002 -2.4780e+002
+#       -Range:  0-300
+
+1.0000 Nd+++ + 1.0000 HPO4-- + 1.0000 H+  =  NdH2PO4++
+        -llnl_gamma           4.5    
+        log_k           +9.5152
+	-delta_H	-15.736	kJ/mol	# Calculated enthalpy of reaction	NdH2PO4+2
+#	Enthalpy of formation:	-479.076 kcal/mol
+        -analytic 1.2450e+002 6.4953e-002 -4.0524e+002 -5.3728e+001 -6.3603e+000
+#       -Range:  0-300
+
+1.0000 Nd+++ + 1.0000 HCO3-  =  NdHCO3++
+        -llnl_gamma           4.5    
+        log_k           +1.8457
+	-delta_H	9.19643	kJ/mol	# Calculated enthalpy of reaction	NdHCO3+2
+#	Enthalpy of formation:	-329.2 kcal/mol
+        -analytic 5.5530e+001 3.3254e-002 -7.3859e+002 -2.4690e+001 -1.1542e+001
+#       -Range:  0-300
+
+1.0000 Nd+++ + 1.0000 HPO4--  =  NdHPO4+
+        -llnl_gamma           4.0    
+        log_k           +5.4000
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	NdHPO4+
+#	Enthalpy of formation:	-0 kcal/mol
+ 
+1.0000 Nd+++ + 1.0000 NO3-  =  NdNO3++
+        -llnl_gamma           4.5    
+        log_k           +0.7902
+	-delta_H	-27.8529	kJ/mol	# Calculated enthalpy of reaction	NdNO3+2
+#	Enthalpy of formation:	-222.586 kcal/mol
+        -analytic 3.3850e+001 2.7112e-002 1.4404e+003 -1.8570e+001 2.2466e+001
+#       -Range:  0-300
+
+1.0000 Nd+++ + 1.0000 H2O  =  NdO+ +2.0000 H+
+        -llnl_gamma           4.0    
+        log_k           -17.0701
+	-delta_H	116.386	kJ/mol	# Calculated enthalpy of reaction	NdO+
+#	Enthalpy of formation:	-207 kcal/mol
+        -analytic 1.8961e+002 3.0563e-002 -1.4153e+004 -6.8024e+001 -2.2089e+002
+#       -Range:  0-300
+2.0000 H2O + 1.0000 Nd+++  =  NdO2- +4.0000 H+
+        -llnl_gamma           4.0    
+        log_k           -37.0721
+	-delta_H	298.88	kJ/mol	# Calculated enthalpy of reaction	NdO2-
+#	Enthalpy of formation:	-231.7 kcal/mol
+        -analytic 1.9606e+002 1.4784e-002 -2.1838e+004 -6.6399e+001 -3.4082e+002
+#       -Range:  0-300
+
+2.0000 H2O + 1.0000 Nd+++  =  NdO2H +3.0000 H+
+        -llnl_gamma           3.0    
+        log_k           -26.3702
+	-delta_H	230.681	kJ/mol	# Calculated enthalpy of reaction	NdO2H
+#	Enthalpy of formation:	-248 kcal/mol
+        -analytic 3.4617e+002 4.5955e-002 -2.3960e+004 -1.2361e+002 -3.7398e+002
+#       -Range:  0-300
+
+1.0000 Nd+++ + 1.0000 H2O  =  NdOH++ +1.0000 H+
+        -llnl_gamma           4.5    
+        log_k           -8.1274
+	-delta_H	80.8223	kJ/mol	# Calculated enthalpy of reaction	NdOH+2
+#	Enthalpy of formation:	-215.5 kcal/mol
+        -analytic 6.6963e+001 1.2182e-002 -6.2797e+003 -2.3300e+001 -9.8008e+001
+#       -Range:  0-300
+
+1.0000 Nd+++ + 1.0000 HPO4--  =  NdPO4 +1.0000 H+
+        -llnl_gamma           3.0    
+        log_k           -0.5218
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	NdPO4
+#	Enthalpy of formation:	-0 kcal/mol
+ 
+1.0000 SO4-- + 1.0000 Nd+++  =  NdSO4+
+        -llnl_gamma           4.0    
+        log_k           +3.6430
+	-delta_H	20.0832	kJ/mol	# Calculated enthalpy of reaction	NdSO4+
+#	Enthalpy of formation:	-379.1 kcal/mol
+        -analytic 3.0267e+002 8.5362e-002 -8.9211e+003 -1.1902e+002 -1.3929e+002
+#       -Range:  0-300
+
+2.0000 CH3COOH + 1.0000 Ni++  =  Ni(CH3COO)2 +2.0000 H+
+        -llnl_gamma           3.0    
+        log_k           -7.1908
+	-delta_H	-25.8571	kJ/mol	# Calculated enthalpy of reaction	Ni(CH3COO)2
+#	Enthalpy of formation:	-251.28 kcal/mol
+        -analytic -2.9660e+001 1.0643e-003 -1.0060e+003 7.9358e+000 5.2562e+005
+#       -Range:  0-300
+
+3.0000 CH3COOH + 1.0000 Ni++  =  Ni(CH3COO)3- +3.0000 H+
+        -llnl_gamma           4.0    
+        log_k           -11.3543
+	-delta_H	-53.6807	kJ/mol	# Calculated enthalpy of reaction	Ni(CH3COO)3-
+#	Enthalpy of formation:	-374.03 kcal/mol
+        -analytic 5.0850e+001 -8.2435e-003 -1.3049e+004 -1.5410e+001 1.9704e+006
+#       -Range:  0-300
+
+2.0000 NH3 + 1.0000 Ni++  =  Ni(NH3)2++
+        -llnl_gamma           4.5    
+        log_k           +5.0598
+	-delta_H	-29.7505	kJ/mol	# Calculated enthalpy of reaction	Ni(NH3)2+2
+#	Enthalpy of formation:	-246.398 kJ/mol
+        -analytic 1.0002e+002 5.2896e-003 -2.5967e+003 -3.5485e+001 -4.0548e+001
+#       -Range:  0-300
+
+6.0000 NH3 + 1.0000 Ni++  =  Ni(NH3)6++
+        -llnl_gamma           4.5    
+        log_k           +8.7344
+	-delta_H	-88.0436	kJ/mol	# Calculated enthalpy of reaction	Ni(NH3)6+2
+#	Enthalpy of formation:	-630.039 kJ/mol
+        -analytic 1.9406e+002 -1.3467e-002 -5.2321e+003 -6.6168e+001 -8.1699e+001
+#       -Range:  0-300
+
+2.0000 NO3- + 1.0000 Ni++  =  Ni(NO3)2
+        -llnl_gamma           3.0    
+        log_k           +0.1899
+	-delta_H	-1.54153	kJ/mol	# Calculated enthalpy of reaction	Ni(NO3)2
+#	Enthalpy of formation:	-469.137 kJ/mol
+        -analytic -4.2544e+001 -1.0101e-002 1.3496e+003 1.6663e+001 2.2933e+001
+#       -Range:  0-200
+
+2.0000 H2O + 1.0000 Ni++  =  Ni(OH)2 +2.0000 H+
+        -llnl_gamma           3.0    
+        log_k           -19.9902
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Ni(OH)2
+#	Enthalpy of formation:	-0 kcal/mol
+ 
+3.0000 H2O + 1.0000 Ni++  =  Ni(OH)3- +3.0000 H+
+        -llnl_gamma           4.0    
+        log_k           -30.9852
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Ni(OH)3-
+#	Enthalpy of formation:	-0 kcal/mol
+ 
+2.0000 Ni++ + 1.0000 H2O  =  Ni2OH+++ +1.0000 H+
+        -llnl_gamma           5.0    
+        log_k           -10.7
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Ni2OH+3
+#	Enthalpy of formation:	-0 kcal/mol
+ 
+4.0000 Ni++ + 4.0000 H2O  =  Ni4(OH)4++++ +4.0000 H+
+        -llnl_gamma           5.5    
+        log_k           -27.6803
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Ni4(OH)4+4
+#	Enthalpy of formation:	-0 kcal/mol
+ 
+1.0000 Ni++ + 1.0000 Br-  =  NiBr+
+        -llnl_gamma           4.0    
+        log_k           -0.37
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	NiBr+
+#	Enthalpy of formation:	-0 kcal/mol
+ 
+1.0000 Ni++ + 1.0000 CH3COOH  =  NiCH3COO+ +1.0000 H+
+        -llnl_gamma           4.0    
+        log_k           -3.3278
+	-delta_H	-10.2508	kJ/mol	# Calculated enthalpy of reaction	NiCH3COO+
+#	Enthalpy of formation:	-131.45 kcal/mol
+        -analytic -3.3110e+000 1.6895e-003 -1.0556e+003 2.7168e-002 2.6350e+005
+#       -Range:  0-300
+
+1.0000 Ni++ + 1.0000 Cl-  =  NiCl+
+        -llnl_gamma           4.0    
+        log_k           -0.9962
+	-delta_H	5.99567	kJ/mol	# Calculated enthalpy of reaction	NiCl+
+#	Enthalpy of formation:	-51.4 kcal/mol
+        -analytic 9.5370e+001 3.8521e-002 -2.1746e+003 -4.0629e+001 -3.3961e+001
+#       -Range:  0-300
+
+2.0000 HPO4-- + 1.0000 Ni++ + 1.0000 H+  =  NiHP2O7- +1.0000 H2O
+        -llnl_gamma           4.0    
+        log_k           +9.2680
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	NiHP2O7-
+#	Enthalpy of formation:	-0 kcal/mol
+ 
+1.0000 Ni++ + 1.0000 NO3-  =  NiNO3+
+        -llnl_gamma           4.0    
+        log_k           +0.4000
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	NiNO3+
+#	Enthalpy of formation:	-0 kcal/mol
+ 
+2.0000 HPO4-- + 1.0000 Ni++  =  NiP2O7-- +1.0000 H2O
+        -llnl_gamma           4.0    
+        log_k           +3.1012
+	-delta_H	9.68819	kJ/mol	# Calculated enthalpy of reaction	NiP2O7-2
+#	Enthalpy of formation:	-2342.61 kJ/mol
+        -analytic 4.6809e+002 1.0985e-001 -1.4310e+004 -1.8173e+002 -2.2344e+002
+#       -Range:  0-300
+
+1.0000 SO4-- + 1.0000 Ni++  =  NiSO4
+        -llnl_gamma           3.0    
+        log_k           +2.1257
+	-delta_H	2.36814	kJ/mol	# Calculated enthalpy of reaction	NiSO4
+#	Enthalpy of formation:	-229.734 kcal/mol
+        -analytic 6.1187e+001 2.4211e-002 -1.2180e+003 -2.5130e+001 -2.0705e+001
+#       -Range:  0-200
+
+1.0000 SeO4-- + 1.0000 Ni++  =  NiSeO4
+        -llnl_gamma           3.0    
+        log_k           +2.6700
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	NiSeO4
+#	Enthalpy of formation:	-0 kcal/mol
+ 
+5.0000 HCO3- + 1.0000 Np++++  =  Np(CO3)5-6 +5.0000 H+
+        -llnl_gamma           4.0    
+        log_k           -13.344
+	-delta_H	92.7067	kJ/mol	# Calculated enthalpy of reaction	Np(CO3)5-6
+#	Enthalpy of formation:	-935.22 kcal/mol
+        -analytic 6.3005e+002 2.3388e-001 -1.8328e+004 -2.6334e+002 -2.8618e+002
+#       -Range:  0-300
+
+2.0000 HPO4-- + 2.0000 H+ + 1.0000 Np+++  =  Np(H2PO4)2+
+        -llnl_gamma           4.0    
+        log_k           +3.7000
+	-delta_H	-1.55258	kJ/mol	# Calculated enthalpy of reaction	Np(H2PO4)2+
+#	Enthalpy of formation:	-743.981 kcal/mol
+        -analytic 7.8161e+002 2.8446e-001 -1.2330e+004 -3.3194e+002 -2.1056e+002
+#       -Range: 25-150
+
+3.0000 HPO4-- + 3.0000 H+ + 1.0000 Np+++  =  Np(H2PO4)3
+        -llnl_gamma           3.0    
+        log_k           +5.6000
+	-delta_H	-21.8575	kJ/mol	# Calculated enthalpy of reaction	Np(H2PO4)3
+#	Enthalpy of formation:	-1057.65 kcal/mol
+        -analytic 1.5150e+003 4.4939e-001 -3.2766e+004 -6.1975e+002 -5.5934e+002
+#       -Range: 25-150
+
+2.0000 HPO4-- + 1.0000 Np++++  =  Np(HPO4)2
+        -llnl_gamma           3.0    
+        log_k           +23.7000
+	-delta_H	-35.24	kJ/mol	# Calculated enthalpy of reaction	Np(HPO4)2
+#	Enthalpy of formation:	-758.94 kcal/mol
+        -analytic 4.7722e+002 2.1099e-001 -4.7296e+003 -2.0229e+002 -8.0831e+001
+#       -Range: 25-150
+
+3.0000 HPO4-- + 1.0000 Np++++  =  Np(HPO4)3--
+        -llnl_gamma           4.0    
+        log_k           +33.4000
+	-delta_H	-44.9093	kJ/mol	# Calculated enthalpy of reaction	Np(HPO4)3-2
+#	Enthalpy of formation:	-1070.07 kcal/mol
+        -analytic -1.5951e+003 -3.6579e-001 5.1343e+004 6.3262e+002 8.7619e+002
+#       -Range: 25-150
+
+4.0000 HPO4-- + 1.0000 Np++++  =  Np(HPO4)4----
+        -llnl_gamma           4.0    
+        log_k           +43.2000
+	-delta_H	-67.0803	kJ/mol	# Calculated enthalpy of reaction	Np(HPO4)4-4
+#	Enthalpy of formation:	-1384.18 kcal/mol
+        -analytic 5.8359e+003 1.5194e+000 -1.6349e+005 -2.3025e+003 -2.7903e+003
+#       -Range: 25-150
+
+5.0000 HPO4-- + 1.0000 Np++++  =  Np(HPO4)5-6
+        -llnl_gamma           4.0    
+        log_k           +52.0000
+	-delta_H	-83.5401	kJ/mol	# Calculated enthalpy of reaction	Np(HPO4)5-6
+#	Enthalpy of formation:	-1696.93 kcal/mol
+        -analytic -1.8082e+003 -2.0018e-001 7.5155e+004 6.7400e+002 1.2824e+003
+#       -Range: 25-150
+
+2.0000 H2O + 1.0000 Np++++  =  Np(OH)2++ +2.0000 H+
+        -llnl_gamma           4.5    
+        log_k           -2.8
+	-delta_H	77.0669	kJ/mol	# Calculated enthalpy of reaction	Np(OH)2+2
+#	Enthalpy of formation:	-251.102 kcal/mol
+        -analytic 2.9299e+003 6.5812e-001 -9.5085e+004 -1.1356e+003 -1.6227e+003
+#       -Range: 25-150
+
+3.0000 H2O + 1.0000 Np++++  =  Np(OH)3+ +3.0000 H+
+        -llnl_gamma           4.0    
+        log_k           -5.8
+	-delta_H	99.5392	kJ/mol	# Calculated enthalpy of reaction	Np(OH)3+
+#	Enthalpy of formation:	-314.048 kcal/mol
+        -analytic -4.7723e+003 -1.1810e+000 1.3545e+005 1.8850e+003 2.3117e+003
+#       -Range: 25-150
+
+4.0000 H2O + 1.0000 Np++++  =  Np(OH)4 +4.0000 H+
+        -llnl_gamma           3.0    
+        log_k           -9.6
+	-delta_H	109.585	kJ/mol	# Calculated enthalpy of reaction	Np(OH)4
+#	Enthalpy of formation:	-379.964 kcal/mol
+        -analytic -5.5904e+003 -1.3639e+000 1.6112e+005 2.2013e+003 2.7498e+003
+#       -Range: 25-150
+
+2.0000 SO4-- + 1.0000 Np++++  =  Np(SO4)2
+        -llnl_gamma           3.0    
+        log_k           +9.9000
+	-delta_H	40.005	kJ/mol	# Calculated enthalpy of reaction	Np(SO4)2
+#	Enthalpy of formation:	-558.126 kcal/mol
+        -analytic -9.0765e+002 -1.8494e-001 2.7951e+004 3.5521e+002 4.7702e+002
+#       -Range: 25-150
+
+1.0000 Np++++ + 1.0000 Cl-  =  NpCl+++
+        -llnl_gamma           5.0    
+        log_k           +0.2000
+	-delta_H	20.3737	kJ/mol	# Calculated enthalpy of reaction	NpCl+3
+#	Enthalpy of formation:	-167.951 kcal/mol
+        -analytic 8.3169e+002 2.6267e-001 -2.1618e+004 -3.3838e+002 -3.6898e+002
+#       -Range: 25-150
+
+2.0000 Cl- + 1.0000 Np++++  =  NpCl2++
+        -llnl_gamma           4.5    
+        log_k           -0.1
+	-delta_H	94.5853	kJ/mol	# Calculated enthalpy of reaction	NpCl2+2
+#	Enthalpy of formation:	-190.147 kcal/mol
+        -analytic -1.5751e+003 -3.8759e-001 4.2054e+004 6.2619e+002 7.1777e+002
+#       -Range: 25-150
+
+1.0000 Np++++ + 1.0000 F-  =  NpF+++
+        -llnl_gamma           5.0    
+        log_k           +8.7000
+	-delta_H	-3.43746	kJ/mol	# Calculated enthalpy of reaction	NpF+3
+#	Enthalpy of formation:	-213.859 kcal/mol
+        -analytic 2.7613e+000 1.3498e-003 -1.6411e+003 2.9074e+000 3.4192e+005
+#       -Range: 25-150
+
+2.0000 F- + 1.0000 Np++++  =  NpF2++
+        -llnl_gamma           4.5    
+        log_k           +15.4000
+	-delta_H	6.03094	kJ/mol	# Calculated enthalpy of reaction	NpF2+2
+#	Enthalpy of formation:	-291.746 kcal/mol
+        -analytic -2.6793e+002 -4.2056e-002 9.7952e+003 1.0629e+002 1.6715e+002
+#       -Range: 25-150
+
+1.0000 Np+++ + 1.0000 HPO4-- + 1.0000 H+  =  NpH2PO4++
+        -llnl_gamma           4.5    
+        log_k           +2.4000
+	-delta_H	6.0874	kJ/mol	# Calculated enthalpy of reaction	NpH2PO4+2
+#	Enthalpy of formation:	-433.34 kcal/mol
+        -analytic 6.0731e+003 1.4733e+000 -1.7919e+005 -2.3880e+003 -3.0582e+003
+#       -Range: 25-150
+
+1.0000 Np++++ + 1.0000 HPO4--  =  NpHPO4++
+        -llnl_gamma           4.5    
+        log_k           +12.9000
+	-delta_H	7.54554	kJ/mol	# Calculated enthalpy of reaction	NpHPO4+2
+#	Enthalpy of formation:	-439.899 kcal/mol
+        -analytic -7.2792e+003 -1.7476e+000 2.1770e+005 2.8624e+003 3.7154e+003
+#       -Range: 25-150
+
+2.0000 HCO3- + 1.0000 NpO2++  =  NpO2(CO3)2-- +2.0000 H+
+        -llnl_gamma           4.0    
+        log_k           -6.6576
+	-delta_H	57.2588	kJ/mol	# Calculated enthalpy of reaction	NpO2(CO3)2-2
+#	Enthalpy of formation:	-521.77 kcal/mol
+        -analytic 2.6597e+002 7.5850e-002 -9.9987e+003 -1.0576e+002 -1.5610e+002
+#       -Range:  0-300
+
+2.0000 HCO3- + 1.0000 NpO2+  =  NpO2(CO3)2--- +2.0000 H+
+        -llnl_gamma           4.0    
+        log_k           -13.6576
+	-delta_H	58.1553	kJ/mol	# Calculated enthalpy of reaction	NpO2(CO3)2-3
+#	Enthalpy of formation:	-549.642 kcal/mol
+        -analytic 2.6012e+002 7.3174e-002 -1.0250e+004 -1.0556e+002 -1.6002e+002
+#       -Range:  0-300
+
+3.0000 HCO3- + 1.0000 NpO2+  =  NpO2(CO3)3-5 +3.0000 H+
+        -llnl_gamma           4.0    
+        log_k           -22.4864
+	-delta_H	70.176	kJ/mol	# Calculated enthalpy of reaction	NpO2(CO3)3-5
+#	Enthalpy of formation:	-711.667 kcal/mol
+        -analytic 3.7433e+002 1.2938e-001 -1.2791e+004 -1.5861e+002 -1.9970e+002
+#       -Range:  0-300
+
+3.0000 HCO3- + 1.0000 NpO2++  =  NpO2(CO3)3---- +3.0000 H+
+        -llnl_gamma           4.0    
+        log_k           -10.5864
+	-delta_H	3.14711	kJ/mol	# Calculated enthalpy of reaction	NpO2(CO3)3-4
+#	Enthalpy of formation:	-699.601 kcal/mol
+        -analytic 3.7956e+002 1.1163e-001 -1.0607e+004 -1.5674e+002 -1.6562e+002
+#       -Range:  0-300
+
+1.0000 NpO2+ + 1.0000 HCO3-  =  NpO2CO3- +1.0000 H+
+        -llnl_gamma           4.0    
+        log_k           -5.7288
+	-delta_H	69.1634	kJ/mol	# Calculated enthalpy of reaction	NpO2CO3-
+#	Enthalpy of formation:	-382.113 kcal/mol
+        -analytic 1.4634e+002 2.6576e-002 -8.2036e+003 -5.3534e+001 -1.2805e+002
+#       -Range:  0-300
+
+1.0000 NpO2+ + 1.0000 Cl-  =  NpO2Cl
+        -llnl_gamma           3.0    
+        log_k           -0.4
+	-delta_H	15.4492	kJ/mol	# Calculated enthalpy of reaction	NpO2Cl
+#	Enthalpy of formation:	-269.986 kcal/mol
+        -analytic 4.5109e+002 9.0437e-002 -1.5453e+004 -1.7241e+002 -2.6371e+002
+#       -Range: 25-150
+
+1.0000 NpO2++ + 1.0000 Cl-  =  NpO2Cl+
+        -llnl_gamma           4.0    
+        log_k           -0.2
+	-delta_H	11.6239	kJ/mol	# Calculated enthalpy of reaction	NpO2Cl+
+#	Enthalpy of formation:	-242.814 kcal/mol
+        -analytic -1.2276e+003 -2.5435e-001 3.8507e+004 4.7447e+002 6.5715e+002
+#       -Range: 25-150
+
+1.0000 NpO2+ + 1.0000 F-  =  NpO2F
+        -llnl_gamma           3.0    
+        log_k           +1.0000
+	-delta_H	34.2521	kJ/mol	# Calculated enthalpy of reaction	NpO2F
+#	Enthalpy of formation:	-305.709 kcal/mol
+        -analytic -1.9364e+002 -4.4083e-002 4.5602e+003 7.7791e+001 7.7840e+001
+#       -Range: 25-150
+
+1.0000 NpO2++ + 1.0000 F-  =  NpO2F+
+        -llnl_gamma           4.0    
+        log_k           +4.6000
+	-delta_H	0.883568	kJ/mol	# Calculated enthalpy of reaction	NpO2F+
+#	Enthalpy of formation:	-285.598 kcal/mol
+        -analytic 9.6320e+002 2.4799e-001 -2.7614e+004 -3.7985e+002 -4.7128e+002
+#       -Range: 25-150
+
+2.0000 F- + 1.0000 NpO2++  =  NpO2F2
+        -llnl_gamma           3.0    
+        log_k           +7.8000
+	-delta_H	2.60319	kJ/mol	# Calculated enthalpy of reaction	NpO2F2
+#	Enthalpy of formation:	-365.337 kcal/mol
+        -analytic 1.9648e+002 6.4083e-002 -4.5601e+003 -7.7790e+001 -7.7840e+001
+#       -Range: 25-150
+
+1.0000 NpO2+ + 1.0000 HPO4-- + 1.0000 H+  =  NpO2H2PO4
+        -llnl_gamma           3.0    
+        log_k           +0.6000
+	-delta_H	18.717	kJ/mol	# Calculated enthalpy of reaction	NpO2H2PO4
+#	Enthalpy of formation:	-538.087 kcal/mol
+        -analytic 1.0890e+003 2.7738e-001 -3.0654e+004 -4.3171e+002 -5.2317e+002
+#       -Range: 25-150
+
+1.0000 NpO2++ + 1.0000 HPO4-- + 1.0000 H+  =  NpO2H2PO4+
+        -llnl_gamma           4.0    
+        log_k           +2.3000
+	-delta_H	9.31014	kJ/mol	# Calculated enthalpy of reaction	NpO2H2PO4+
+#	Enthalpy of formation:	-512.249 kcal/mol
+        -analytic -5.6996e+003 -1.4008e+000 1.6898e+005 2.2441e+003 2.8838e+003
+#       -Range: 25-150
+
+1.0000 NpO2++ + 1.0000 HPO4--  =  NpO2HPO4
+        -llnl_gamma           3.0    
+        log_k           +8.2000
+	-delta_H	-6.47609	kJ/mol	# Calculated enthalpy of reaction	NpO2HPO4
+#	Enthalpy of formation:	-516.022 kcal/mol
+        -analytic 4.8515e+003 1.2189e+000 -1.4069e+005 -1.9135e+003 -2.4011e+003
+#       -Range: 25-150
+
+1.0000 NpO2+ + 1.0000 HPO4--  =  NpO2HPO4-
+        -llnl_gamma           4.0    
+        log_k           +3.5000
+	-delta_H	49.8668	kJ/mol	# Calculated enthalpy of reaction	NpO2HPO4-
+#	Enthalpy of formation:	-530.642 kcal/mol
+        -analytic -4.1705e+003 -9.9302e-001 1.2287e+005 1.6399e+003 2.0969e+003
+#       -Range: 25-150
+
+1.0000 NpO2+ + 1.0000 H2O  =  NpO2OH +1.0000 H+
+        -llnl_gamma           3.0    
+        log_k           -8.9
+	-delta_H	43.6285	kJ/mol	# Calculated enthalpy of reaction	NpO2OH
+#	Enthalpy of formation:	-291.635 kcal/mol
+        -analytic -4.5710e+002 -1.2286e-001 1.0640e+004 1.8151e+002 1.8163e+002
+#       -Range: 25-150
+
+1.0000 NpO2++ + 1.0000 H2O  =  NpO2OH+ +1.0000 H+
+        -llnl_gamma           4.0    
+        log_k           -5.2
+	-delta_H	43.3805	kJ/mol	# Calculated enthalpy of reaction	NpO2OH+
+#	Enthalpy of formation:	-263.608 kcal/mol
+        -analytic 1.7485e+002 4.0017e-002 -7.5154e+003 -6.7399e+001 -1.2823e+002
+#       -Range: 25-150
+
+1.0000 SO4-- + 1.0000 NpO2++  =  NpO2SO4
+        -llnl_gamma           3.0    
+        log_k           +3.3000
+	-delta_H	19.8789	kJ/mol	# Calculated enthalpy of reaction	NpO2SO4
+#	Enthalpy of formation:	-418.308 kcal/mol
+        -analytic -1.5624e+002 7.3296e-003 6.7555e+003 5.4435e+001 1.1527e+002
+#       -Range: 25-150
+
+1.0000 SO4-- + 1.0000 NpO2+  =  NpO2SO4-
+        -llnl_gamma           4.0    
+        log_k           +0.4000
+	-delta_H	19.1395	kJ/mol	# Calculated enthalpy of reaction	NpO2SO4-
+#	Enthalpy of formation:	-446.571 kcal/mol
+        -analytic -3.1804e+002 -9.3472e-002 7.6002e+003 1.2965e+002 1.2973e+002
+#       -Range: 25-150
+
+1.0000 Np+++ + 1.0000 H2O  =  NpOH++ +1.0000 H+
+        -llnl_gamma           4.5    
+        log_k           -7
+	-delta_H	50.1031	kJ/mol	# Calculated enthalpy of reaction	NpOH+2
+#	Enthalpy of formation:	-182.322 kcal/mol
+        -analytic 1.4062e+002 3.2671e-002 -6.7555e+003 -5.4435e+001 -1.1526e+002
+#       -Range: 25-150
+
+1.0000 Np++++ + 1.0000 H2O  =  NpOH+++ +1.0000 H+
+        -llnl_gamma           5.0    
+        log_k           -1
+	-delta_H	51.0089	kJ/mol	# Calculated enthalpy of reaction	NpOH+3
+#	Enthalpy of formation:	-189.013 kcal/mol
+        -analytic -1.8373e+002 -5.2443e-002 2.7025e+003 7.6503e+001 4.6154e+001
+#       -Range: 25-150
+
+1.0000 SO4-- + 1.0000 Np++++  =  NpSO4++
+        -llnl_gamma           4.5    
+        log_k           +5.5000
+	-delta_H	20.7377	kJ/mol	# Calculated enthalpy of reaction	NpSO4+2
+#	Enthalpy of formation:	-345.331 kcal/mol
+        -analytic 3.9477e+002 1.1981e-001 -1.0978e+004 -1.5687e+002 -1.8736e+002
+#       -Range: 25-150
+
+1.0000 H2O  =  OH- +1.0000 H+
+        -llnl_gamma           3.5    
+        log_k           -13.9951
+	-delta_H	55.8146	kJ/mol	# Calculated enthalpy of reaction	OH-
+#	Enthalpy of formation:	-54.977 kcal/mol
+        -analytic -6.7506e+001 -3.0619e-002 -1.9901e+003 2.8004e+001 -3.1033e+001
+#       -Range:  0-300
+
+2.0000 HPO4--  =  P2O7---- +1.0000 H2O
+        -llnl_gamma           4.0    
+        log_k           -3.7463
+	-delta_H	27.2256	kJ/mol	# Calculated enthalpy of reaction	P2O7-4
+#	Enthalpy of formation:	-2271.1 kJ/mol
+        -analytic 4.0885e+002 1.3243e-001 -1.1373e+004 -1.6727e+002 -1.7758e+002
+#       -Range:  0-300
+
+3.0000 H+ + 1.0000 HPO4--  =  PH4+ +2.0000 O2
+        -llnl_gamma           4.0    
+        log_k           -212.7409
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	PH4+
+#	Enthalpy of formation:	-0 kcal/mol
+ 
+1.0000 HPO4-- + 1.0000 H+ + 1.0000 F-  =  PO3F-- +1.0000 H2O
+        -llnl_gamma           4.0    
+        log_k           +7.1993
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	PO3F-2
+#	Enthalpy of formation:	-0 kcal/mol
+ 
+1.0000 HPO4--  =  PO4--- +1.0000 H+
+        -llnl_gamma           4.0    
+        log_k           -12.3218
+	-delta_H	14.7068	kJ/mol	# Calculated enthalpy of reaction	PO4-3
+#	Enthalpy of formation:	-305.3 kcal/mol
+        -analytic -7.6170e+001 -3.3574e-002 1.3405e+002 2.9658e+001 2.1140e+000
+#       -Range:  0-300
+
+2.0000 BrO3- + 1.0000 Pb++  =  Pb(BrO3)2
+        -llnl_gamma           3.0    
+        log_k           +5.1939
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Pb(BrO3)2
+#	Enthalpy of formation:	-0 kcal/mol
+ 
+2.0000 CH3COOH + 1.0000 Pb++  =  Pb(CH3COO)2 +2.0000 H+
+        -llnl_gamma           3.0    
+        log_k           -6.1133
+	-delta_H	10.5437	kJ/mol	# Calculated enthalpy of reaction	Pb(CH3COO)2
+#	Enthalpy of formation:	-229.46 kcal/mol
+        -analytic -1.7315e+001 -1.0618e-003 -3.6365e+003 6.9263e+000 5.8659e+005
+#       -Range:  0-300
+
+3.0000 CH3COOH + 1.0000 Pb++  =  Pb(CH3COO)3- +3.0000 H+
+        -llnl_gamma           4.0    
+        log_k           -8.972
+	-delta_H	-2.84512	kJ/mol	# Calculated enthalpy of reaction	Pb(CH3COO)3-
+#	Enthalpy of formation:	-348.76 kcal/mol
+        -analytic 1.2417e+001 -3.1481e-003 -9.4152e+003 -1.6846e+000 1.3623e+006
+#       -Range:  0-300
+
+2.0000 HCO3- + 1.0000 Pb++  =  Pb(CO3)2-- +2.0000 H+
+        -llnl_gamma           4.0    
+        log_k           -11.2576
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Pb(CO3)2-2
+#	Enthalpy of formation:	-0 kcal/mol
+ 
+2.0000 ClO3- + 1.0000 Pb++  =  Pb(ClO3)2
+        -llnl_gamma           3.0    
+        log_k           -0.5133
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Pb(ClO3)2
+#	Enthalpy of formation:	-0 kcal/mol
+ 
+2.0000 H2O + 1.0000 Pb++  =  Pb(OH)2 +2.0000 H+
+        -llnl_gamma           3.0    
+        log_k           -17.0902
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Pb(OH)2
+#	Enthalpy of formation:	-0 kcal/mol
+ 
+3.0000 H2O + 1.0000 Pb++  =  Pb(OH)3- +3.0000 H+
+        -llnl_gamma           4.0    
+        log_k           -28.0852
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Pb(OH)3-
+#	Enthalpy of formation:	-0 kcal/mol
+ 
+2.0000 Thiocyanate- + 1.0000 Pb++  =  Pb(Thiocyanate)2
+        -llnl_gamma           3.0    
+        log_k           +1.2455
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Pb(Thiocyanate)2
+#	Enthalpy of formation:	-0 kcal/mol
+ 
+2.0000 Pb++ + 1.0000 H2O  =  Pb2OH+++ +1.0000 H+
+        -llnl_gamma           5.0    
+        log_k           -6.3951
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Pb2OH+3
+#	Enthalpy of formation:	-0 kcal/mol
+ 
+4.0000 H2O + 3.0000 Pb++  =  Pb3(OH)4++ +4.0000 H+
+        -llnl_gamma           4.5    
+        log_k           -23.8803
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Pb3(OH)4+2
+#	Enthalpy of formation:	-0 kcal/mol
+ 
+4.0000 Pb++ + 4.0000 H2O  =  Pb4(OH)4++++ +4.0000 H+
+        -llnl_gamma           5.5    
+        log_k           -20.8803
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Pb4(OH)4+4
+#	Enthalpy of formation:	-0 kcal/mol
+ 
+8.0000 H2O + 6.0000 Pb++  =  Pb6(OH)8++++ +8.0000 H+
+        -llnl_gamma           5.5    
+        log_k           -43.5606
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Pb6(OH)8+4
+#	Enthalpy of formation:	-0 kcal/mol
+ 
+1.0000 Pb++ + 1.0000 Br-  =  PbBr+
+        -llnl_gamma           4.0    
+        log_k           +1.1831
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	PbBr+
+#	Enthalpy of formation:	-0 kcal/mol
+ 
+2.0000 Br- + 1.0000 Pb++  =  PbBr2
+        -llnl_gamma           3.0    
+        log_k           +1.5062
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	PbBr2
+#	Enthalpy of formation:	-0 kcal/mol
+ 
+3.0000 Br- + 1.0000 Pb++  =  PbBr3-
+        -llnl_gamma           4.0    
+        log_k           +1.2336
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	PbBr3-
+#	Enthalpy of formation:	-0 kcal/mol
+ 
+1.0000 Pb++ + 1.0000 BrO3-  =  PbBrO3+
+        -llnl_gamma           4.0    
+        log_k           +1.9373
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	PbBrO3+
+#	Enthalpy of formation:	-0 kcal/mol
+ 
+1.0000 Pb++ + 1.0000 CH3COOH  =  PbCH3COO+ +1.0000 H+
+        -llnl_gamma           4.0    
+        log_k           -2.3603
+	-delta_H	-2.33147e-15	kJ/mol	# Calculated enthalpy of reaction	PbCH3COO+
+#	Enthalpy of formation:	-115.88 kcal/mol
+        -analytic -2.6822e+001 1.0992e-003 7.3688e+002 8.4407e+000 7.0266e+004
+#       -Range:  0-300
+
+1.0000 Pb++ + 1.0000 HCO3-  =  PbCO3 +1.0000 H+
+        -llnl_gamma           3.0    
+        log_k           -3.7488
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	PbCO3
+#	Enthalpy of formation:	-0 kcal/mol
+ 
+1.0000 Pb++ + 1.0000 Cl-  =  PbCl+
+        -llnl_gamma           4.0    
+        log_k           +1.4374
+	-delta_H	4.53127	kJ/mol	# Calculated enthalpy of reaction	PbCl+
+#	Enthalpy of formation:	-38.63 kcal/mol
+        -analytic 1.1948e+002 4.3527e-002 -2.7666e+003 -4.9190e+001 -4.3206e+001
+#       -Range:  0-300
+
+2.0000 Cl- + 1.0000 Pb++  =  PbCl2
+        -llnl_gamma           3.0    
+        log_k           +2.0026
+	-delta_H	8.14206	kJ/mol	# Calculated enthalpy of reaction	PbCl2
+#	Enthalpy of formation:	-77.7 kcal/mol
+        -analytic 2.2537e+002 7.7574e-002 -5.5112e+003 -9.2131e+001 -8.6064e+001
+#       -Range:  0-300
+
+3.0000 Cl- + 1.0000 Pb++  =  PbCl3-
+        -llnl_gamma           4.0    
+        log_k           +1.6881
+	-delta_H	7.86174	kJ/mol	# Calculated enthalpy of reaction	PbCl3-
+#	Enthalpy of formation:	-117.7 kcal/mol
+        -analytic 2.5254e+002 8.9159e-002 -6.0116e+003 -1.0395e+002 -9.3880e+001
+#       -Range:  0-300
+
+4.0000 Cl- + 1.0000 Pb++  =  PbCl4--
+        -llnl_gamma           4.0    
+        log_k           +1.4909
+	-delta_H	-7.18811	kJ/mol	# Calculated enthalpy of reaction	PbCl4-2
+#	Enthalpy of formation:	-161.23 kcal/mol
+        -analytic 1.4048e+002 7.6332e-002 -1.1507e+003 -6.3786e+001 -1.7997e+001
+#       -Range:  0-300
+
+1.0000 Pb++ + 1.0000 ClO3-  =  PbClO3+
+        -llnl_gamma           4.0    
+        log_k           -0.2208
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	PbClO3+
+#	Enthalpy of formation:	-0 kcal/mol
+ 
+1.0000 Pb++ + 1.0000 F-  =  PbF+
+        -llnl_gamma           4.0    
+        log_k           +0.8284
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	PbF+
+#	Enthalpy of formation:	-0 kcal/mol
+ 
+2.0000 F- + 1.0000 Pb++  =  PbF2
+        -llnl_gamma           3.0    
+        log_k           +1.6132
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	PbF2
+#	Enthalpy of formation:	-0 kcal/mol
+ 
+1.0000 Pb++ + 1.0000 HPO4-- + 1.0000 H+  =  PbH2PO4+
+        -llnl_gamma           4.0    
+        log_k           +1.5000
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	PbH2PO4+
+#	Enthalpy of formation:	-0 kcal/mol
+ 
+1.0000 Pb++ + 1.0000 HPO4--  =  PbHPO4
+        -llnl_gamma           3.0    
+        log_k           +3.1000
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	PbHPO4
+#	Enthalpy of formation:	-0 kcal/mol
+ 
+1.0000 Pb++ + 1.0000 I-  =  PbI+
+        -llnl_gamma           4.0    
+        log_k           +1.9597
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	PbI+
+#	Enthalpy of formation:	-0 kcal/mol
+ 
+2.0000 I- + 1.0000 Pb++  =  PbI2
+        -llnl_gamma           3.0    
+        log_k           +2.7615
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	PbI2
+#	Enthalpy of formation:	-0 kcal/mol
+ 
+3.0000 I- + 1.0000 Pb++  =  PbI3-
+        -llnl_gamma           4.0    
+        log_k           +3.3355
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	PbI3-
+#	Enthalpy of formation:	-0 kcal/mol
+ 
+4.0000 I- + 1.0000 Pb++  =  PbI4--
+        -llnl_gamma           4.0    
+        log_k           +4.0672
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	PbI4-2
+#	Enthalpy of formation:	-0 kcal/mol
+ 
+1.0000 Pb++ + 1.0000 NO3-  =  PbNO3+
+        -llnl_gamma           4.0    
+        log_k           +1.2271
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	PbNO3+
+#	Enthalpy of formation:	-0 kcal/mol
+ 
+1.0000 Pb++ + 1.0000 H2O  =  PbOH+ +1.0000 H+
+        -llnl_gamma           4.0    
+        log_k           -7.6951
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	PbOH+
+#	Enthalpy of formation:	-0 kcal/mol
+ 
+2.0000 HPO4-- + 1.0000 Pb++  =  PbP2O7-- +1.0000 H2O
+        -llnl_gamma           4.0    
+        log_k           +7.4136
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	PbP2O7-2
+#	Enthalpy of formation:	-0 kcal/mol
+ 
+1.0000 Thiocyanate- + 1.0000 Pb++  =  PbThiocyanate+
+        -llnl_gamma           4.0    
+        log_k           +0.9827
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	PbThiocyanate+
+#	Enthalpy of formation:	-0 kcal/mol
+ 
+1.0000 Pd++ + 1.0000 Cl-  =  PdCl+
+        -llnl_gamma           4.0    
+        log_k           +6.0993
+	-delta_H	-31.995	kJ/mol	# Calculated enthalpy of reaction	PdCl+
+#	Enthalpy of formation:	-5.5 kcal/mol
+        -analytic 7.2852e+001 3.6886e-002 7.3102e+002 -3.2402e+001 1.1385e+001
+#       -Range:  0-300
+
+2.0000 Cl- + 1.0000 Pd++  =  PdCl2
+        -llnl_gamma           3.0    
+        log_k           +10.7327
+	-delta_H	-66.1658	kJ/mol	# Calculated enthalpy of reaction	PdCl2
+#	Enthalpy of formation:	-53.6 kcal/mol
+        -analytic 1.6849e+002 7.9321e-002 8.2874e+002 -7.4416e+001 1.2882e+001
+#       -Range:  0-300
+
+3.0000 Cl- + 1.0000 Pd++  =  PdCl3-
+        -llnl_gamma           4.0    
+        log_k           +13.0937
+	-delta_H	-101.592	kJ/mol	# Calculated enthalpy of reaction	PdCl3-
+#	Enthalpy of formation:	-102 kcal/mol
+        -analytic 4.5978e+001 6.2999e-002 6.9333e+003 -3.0257e+001 1.0817e+002
+#       -Range:  0-300
+
+4.0000 Cl- + 1.0000 Pd++  =  PdCl4--
+        -llnl_gamma           4.0    
+        log_k           +15.1615
+	-delta_H	-152.08	kJ/mol	# Calculated enthalpy of reaction	PdCl4-2
+#	Enthalpy of formation:	-154 kcal/mol
+        -analytic -3.2209e+001 5.3432e-002 1.2180e+004 -3.7814e+000 1.9006e+002
+#       -Range:  0-300
+
+1.0000 Pd++ + 1.0000 H2O  =  PdO +2.0000 H+
+        -llnl_gamma           3.0    
+        log_k           -2.19
+	-delta_H	6.43081	kJ/mol	# Calculated enthalpy of reaction	PdO
+#	Enthalpy of formation:	-24.7 kcal/mol
+        -analytic 1.3587e+002 2.9292e-002 -4.6645e+003 -5.2997e+001 -7.2825e+001
+#       -Range:  0-300
+
+1.0000 Pd++ + 1.0000 H2O  =  PdOH+ +1.0000 H+
+        -llnl_gamma           4.0    
+        log_k           -1.0905
+	-delta_H	-3.19239	kJ/mol	# Calculated enthalpy of reaction	PdOH+
+#	Enthalpy of formation:	-27 kcal/mol
+        -analytic 1.4291e+001 5.8382e-003 -1.9881e+002 -6.6475e+000 -3.1065e+000
+#       -Range:  0-300
+
+2.0000 HCO3- + 1.0000 Pm+++  =  Pm(CO3)2- +2.0000 H+
+        -llnl_gamma           4.0    
+        log_k           -7.9576
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Pm(CO3)2-
+#	Enthalpy of formation:	-0 kcal/mol
+ 
+2.0000 HPO4-- + 1.0000 Pm+++  =  Pm(HPO4)2-
+        -llnl_gamma           4.0    
+        log_k           +9.2000
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Pm(HPO4)2-
+#	Enthalpy of formation:	-0 kcal/mol
+ 
+2.0000 H2O + 1.0000 Pm+++  =  Pm(OH)2+ +2.0000 H+
+        -llnl_gamma           4.0    
+        log_k           -16.7902
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Pm(OH)2+
+#	Enthalpy of formation:	-0 kcal/mol
+ 
+3.0000 H2O + 1.0000 Pm+++  =  Pm(OH)3 +3.0000 H+
+        -llnl_gamma           3.0    
+        log_k           -26.1852
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Pm(OH)3
+#	Enthalpy of formation:	-0 kcal/mol
+ 
+2.0000 HPO4-- + 1.0000 Pm+++  =  Pm(PO4)2--- +2.0000 H+
+        -llnl_gamma           4.0    
+        log_k           -4.6837
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Pm(PO4)2-3
+#	Enthalpy of formation:	-0 kcal/mol
+ 
+2.0000 SO4-- + 1.0000 Pm+++  =  Pm(SO4)2-
+        -llnl_gamma           4.0    
+        log_k           +5.2000
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Pm(SO4)2-
+#	Enthalpy of formation:	-0 kcal/mol
+ 
+1.0000 Pm+++ + 1.0000 HCO3-  =  PmCO3+ +1.0000 H+
+        -llnl_gamma           4.0    
+        log_k           -2.6288
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	PmCO3+
+#	Enthalpy of formation:	-0 kcal/mol
+ 
+1.0000 Pm+++ + 1.0000 Cl-  =  PmCl++
+        -llnl_gamma           4.5    
+        log_k           +0.3400
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	PmCl+2
+#	Enthalpy of formation:	-0 kcal/mol
+ 
+1.0000 Pm+++ + 1.0000 F-  =  PmF++
+        -llnl_gamma           4.5    
+        log_k           +3.8000
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	PmF+2
+#	Enthalpy of formation:	-0 kcal/mol
+ 
+1.0000 Pm+++ + 1.0000 HPO4-- + 1.0000 H+  =  PmH2PO4++
+        -llnl_gamma           4.5    
+        log_k           +9.6054
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	PmH2PO4+2
+#	Enthalpy of formation:	-0 kcal/mol
+ 
+1.0000 Pm+++ + 1.0000 HCO3-  =  PmHCO3++
+        -llnl_gamma           4.5    
+        log_k           +2.1000
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	PmHCO3+2
+#	Enthalpy of formation:	-0 kcal/mol
+ 
+1.0000 Pm+++ + 1.0000 HPO4--  =  PmHPO4+
+        -llnl_gamma           4.0    
+        log_k           +5.5000
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	PmHPO4+
+#	Enthalpy of formation:	-0 kcal/mol
+ 
+1.0000 Pm+++ + 1.0000 NO3-  =  PmNO3++
+        -llnl_gamma           4.5    
+        log_k           +1.1000
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	PmNO3+2
+#	Enthalpy of formation:	-0 kcal/mol
+ 
+1.0000 Pm+++ + 1.0000 H2O  =  PmOH++ +1.0000 H+
+        -llnl_gamma           4.5    
+        log_k           -7.9951
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	PmOH+2
+#	Enthalpy of formation:	-0 kcal/mol
+ 
+1.0000 Pm+++ + 1.0000 HPO4--  =  PmPO4 +1.0000 H+
+        -llnl_gamma           3.0    
+        log_k           -0.3718
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	PmPO4
+#	Enthalpy of formation:	-0 kcal/mol
+ 
+1.0000 SO4-- + 1.0000 Pm+++  =  PmSO4+
+        -llnl_gamma           4.0    
+        log_k           +3.5000
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	PmSO4+
+#	Enthalpy of formation:	-0 kcal/mol
+ 
+2.0000 CH3COOH + 1.0000 Pr+++  =  Pr(CH3COO)2+ +2.0000 H+
+        -llnl_gamma           4.0    
+        log_k           -4.8525
+	-delta_H	-23.8906	kJ/mol	# Calculated enthalpy of reaction	Pr(CH3COO)2+
+#	Enthalpy of formation:	-406.71 kcal/mol
+        -analytic -1.6464e+001 6.2989e-004 -4.4771e+002 3.6947e+000 3.3816e+005
+#       -Range:  0-300
+
+3.0000 CH3COOH + 1.0000 Pr+++  =  Pr(CH3COO)3 +3.0000 H+
+        -llnl_gamma           3.0    
+        log_k           -8.2023
+	-delta_H	-40.3756	kJ/mol	# Calculated enthalpy of reaction	Pr(CH3COO)3
+#	Enthalpy of formation:	-526.75 kcal/mol
+        -analytic -1.2007e+001 4.9332e-004 0.0000e+000 0.0000e+000 3.2789e+005
+#       -Range:  0-300
+
+2.0000 HCO3- + 1.0000 Pr+++  =  Pr(CO3)2- +2.0000 H+
+        -llnl_gamma           4.0    
+        log_k           -8.1076
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Pr(CO3)2-
+#	Enthalpy of formation:	-0 kcal/mol
+ 
+2.0000 HPO4-- + 1.0000 Pr+++  =  Pr(HPO4)2-
+        -llnl_gamma           4.0    
+        log_k           +8.9000
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Pr(HPO4)2-
+#	Enthalpy of formation:	-0 kcal/mol
+ 
+2.0000 HPO4-- + 1.0000 Pr+++  =  Pr(PO4)2--- +2.0000 H+
+        -llnl_gamma           4.0    
+        log_k           -5.5637
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Pr(PO4)2-3
+#	Enthalpy of formation:	-0 kcal/mol
+ 
+2.0000 SO4-- + 1.0000 Pr+++  =  Pr(SO4)2-
+        -llnl_gamma           4.0    
+        log_k           +4.9000
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Pr(SO4)2-
+#	Enthalpy of formation:	-0 kcal/mol
+ 
+1.0000 Pr+++ + 1.0000 CH3COOH  =  PrCH3COO++ +1.0000 H+
+        -llnl_gamma           4.5    
+        log_k           -2.0451
+	-delta_H	-12.4683	kJ/mol	# Calculated enthalpy of reaction	PrAcetate+2
+#	Enthalpy of formation:	-287.88 kcal/mol
+        -analytic -8.5624e+000 9.3878e-004 -5.7551e+002 2.2087e+000 2.4126e+005
+#       -Range:  0-300
+
+1.0000 Pr+++ + 1.0000 HCO3-  =  PrCO3+ +1.0000 H+
+        -llnl_gamma           4.0    
+        log_k           -2.7722
+	-delta_H	92.458	kJ/mol	# Calculated enthalpy of reaction	PrCO3+
+#	Enthalpy of formation:	-311.6 kcal/mol
+        -analytic 2.2079e+002 5.2156e-002 -6.5821e+003 -8.7701e+001 -1.0277e+002
+#       -Range:  0-300
+
+1.0000 Pr+++ + 1.0000 Cl-  =  PrCl++
+        -llnl_gamma           4.5    
+        log_k           +0.3086
+	-delta_H	14.3637	kJ/mol	# Calculated enthalpy of reaction	PrCl+2
+#	Enthalpy of formation:	-205.3 kcal/mol
+        -analytic 7.5152e+001 3.7446e-002 -1.6661e+003 -3.2490e+001 -2.6020e+001
+#       -Range:  0-300
+
+2.0000 Cl- + 1.0000 Pr+++  =  PrCl2+
+        -llnl_gamma           4.0    
+        log_k           +0.0308
+	-delta_H	20.3593	kJ/mol	# Calculated enthalpy of reaction	PrCl2+
+#	Enthalpy of formation:	-243.8 kcal/mol
+        -analytic 2.2848e+002 8.1250e-002 -6.0401e+003 -9.3909e+001 -9.4318e+001
+#       -Range:  0-300
+
+3.0000 Cl- + 1.0000 Pr+++  =  PrCl3
+        -llnl_gamma           3.0    
+        log_k           -0.3203
+	-delta_H	14.2214	kJ/mol	# Calculated enthalpy of reaction	PrCl3
+#	Enthalpy of formation:	-285.2 kcal/mol
+        -analytic 4.5016e+002 1.3095e-001 -1.2588e+004 -1.8075e+002 -1.9656e+002
+#       -Range:  0-300
+
+4.0000 Cl- + 1.0000 Pr+++  =  PrCl4-
+        -llnl_gamma           4.0    
+        log_k           -0.7447
+	-delta_H	-4.05011	kJ/mol	# Calculated enthalpy of reaction	PrCl4-
+#	Enthalpy of formation:	-329.5 kcal/mol
+        -analytic 5.4245e+002 1.3647e-001 -1.5564e+004 -2.1485e+002 -2.4302e+002
+#       -Range:  0-300
+
+1.0000 Pr+++ + 1.0000 F-  =  PrF++
+        -llnl_gamma           4.5    
+        log_k           +4.2221
+	-delta_H	23.2212	kJ/mol	# Calculated enthalpy of reaction	PrF+2
+#	Enthalpy of formation:	-243.4 kcal/mol
+        -analytic 9.5146e+001 4.1115e-002 -2.5463e+003 -3.8236e+001 -3.9760e+001
+#       -Range:  0-300
+
+2.0000 F- + 1.0000 Pr+++  =  PrF2+
+        -llnl_gamma           4.0    
+        log_k           +7.3447
+	-delta_H	14.644	kJ/mol	# Calculated enthalpy of reaction	PrF2+
+#	Enthalpy of formation:	-325.6 kcal/mol
+        -analytic 2.4997e+002 8.5251e-002 -6.1908e+003 -9.9912e+001 -9.6675e+001
+#       -Range:  0-300
+
+3.0000 F- + 1.0000 Pr+++  =  PrF3
+        -llnl_gamma           3.0    
+        log_k           +9.6610
+	-delta_H	-6.4852	kJ/mol	# Calculated enthalpy of reaction	PrF3
+#	Enthalpy of formation:	-410.8 kcal/mol
+        -analytic 4.7885e+002 1.3764e-001 -1.2080e+004 -1.8980e+002 -1.8864e+002
+#       -Range:  0-300
+
+4.0000 F- + 1.0000 Pr+++  =  PrF4-
+        -llnl_gamma           4.0    
+        log_k           +11.5375
+	-delta_H	-47.2792	kJ/mol	# Calculated enthalpy of reaction	PrF4-
+#	Enthalpy of formation:	-500.7 kcal/mol
+        -analytic 5.5774e+002 1.4067e-001 -1.3523e+004 -2.1933e+002 -2.1118e+002
+#       -Range:  0-300
+
+1.0000 Pr+++ + 1.0000 HPO4-- + 1.0000 H+  =  PrH2PO4++
+        -llnl_gamma           4.5    
+        log_k           +9.5950
+	-delta_H	-16.2548	kJ/mol	# Calculated enthalpy of reaction	PrH2PO4+2
+#	Enthalpy of formation:	-481.5 kcal/mol
+        -analytic 1.0501e+002 6.3059e-002 3.8161e+002 -4.6656e+001 5.9234e+000
+#       -Range:  0-300
+
+1.0000 Pr+++ + 1.0000 HCO3-  =  PrHCO3++
+        -llnl_gamma           4.5    
+        log_k           +1.9190
+	-delta_H	-12.9788	kJ/mol	# Calculated enthalpy of reaction	PrHCO3+2
+#	Enthalpy of formation:	-336.8 kcal/mol
+        -analytic 2.2010e+001 2.8541e-002 1.4574e+003 -1.3522e+001 2.2734e+001
+#       -Range:  0-300
+
+1.0000 Pr+++ + 1.0000 HPO4--  =  PrHPO4+
+        -llnl_gamma           4.0    
+        log_k           +5.4000
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	PrHPO4+
+#	Enthalpy of formation:	-0 kcal/mol
+ 
+1.0000 Pr+++ + 1.0000 NO3-  =  PrNO3++
+        -llnl_gamma           4.5    
+        log_k           +0.6546
+	-delta_H	-27.9115	kJ/mol	# Calculated enthalpy of reaction	PrNO3+2
+#	Enthalpy of formation:	-224.9 kcal/mol
+        -analytic 1.4297e+001 2.5214e-002 2.1756e+003 -1.1490e+001 3.3943e+001
+#       -Range:  0-300
+
+1.0000 Pr+++ + 1.0000 H2O  =  PrO+ +2.0000 H+
+        -llnl_gamma           4.0    
+        log_k           -17.29
+	-delta_H	117.642	kJ/mol	# Calculated enthalpy of reaction	PrO+
+#	Enthalpy of formation:	-209 kcal/mol
+        -analytic 1.7927e+002 2.9467e-002 -1.3815e+004 -6.4259e+001 -2.1562e+002
+#       -Range:  0-300
+
+2.0000 H2O + 1.0000 Pr+++  =  PrO2- +4.0000 H+
+        -llnl_gamma           4.0    
+        log_k           -37.5852
+	-delta_H	301.39	kJ/mol	# Calculated enthalpy of reaction	PrO2-
+#	Enthalpy of formation:	-233.4 kcal/mol
+        -analytic -4.4480e+001 -1.6327e-002 -7.9031e+003 1.9348e+001 -8.5440e+005
+#       -Range:  0-300
+
+2.0000 H2O + 1.0000 Pr+++  =  PrO2H +3.0000 H+
+        -llnl_gamma           3.0    
+        log_k           -26.5901
+	-delta_H	231.517	kJ/mol	# Calculated enthalpy of reaction	PrO2H
+#	Enthalpy of formation:	-250.1 kcal/mol
+        -analytic 3.3930e+002 4.4894e-002 -2.3769e+004 -1.2106e+002 -3.7099e+002
+#       -Range:  0-300
+
+1.0000 Pr+++ + 1.0000 H2O  =  PrOH++ +1.0000 H+
+        -llnl_gamma           4.5    
+        log_k           -8.274
+	-delta_H	81.2407	kJ/mol	# Calculated enthalpy of reaction	PrOH+2
+#	Enthalpy of formation:	-217.7 kcal/mol
+        -analytic 5.6599e+001 1.1073e-002 -5.9197e+003 -1.9525e+001 -9.2388e+001
+#       -Range:  0-300
+
+1.0000 Pr+++ + 1.0000 HPO4--  =  PrPO4 +1.0000 H+
+        -llnl_gamma           3.0    
+        log_k           -0.7218
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	PrPO4
+#	Enthalpy of formation:	-0 kcal/mol
+ 
+1.0000 SO4-- + 1.0000 Pr+++  =  PrSO4+
+        -llnl_gamma           4.0    
+        log_k           -3.687
+	-delta_H	19.6648	kJ/mol	# Calculated enthalpy of reaction	PrSO4+
+#	Enthalpy of formation:	-381.5 kcal/mol
+        -analytic 2.9156e+002 8.4671e-002 -1.0638e+004 -1.1509e+002 -1.6608e+002
+#       -Range:  0-300
+
+2.0000 HPO4-- + 1.0000 Pu++++  =  Pu(HPO4)2
+        -llnl_gamma           3.0    
+        log_k           +23.8483
+	-delta_H	25.9279	kJ/mol	# Calculated enthalpy of reaction	Pu(HPO4)2
+#	Enthalpy of formation:	-3094.13 kJ/mol
+        -analytic 9.2387e+002 3.2577e-001 -2.0881e+004 -3.7466e+002 -3.5492e+002
+#       -Range:  0-200
+
+3.0000 HPO4-- + 1.0000 Pu++++  =  Pu(HPO4)3--
+        -llnl_gamma           4.0    
+        log_k           +33.4599
+	-delta_H	-6.49412	kJ/mol	# Calculated enthalpy of reaction	Pu(HPO4)3-2
+#	Enthalpy of formation:	-4418.63 kJ/mol
+        -analytic 6.4515e+002 2.3011e-001 -1.2752e+004 -2.5761e+002 -1.9917e+002
+#       -Range:  0-300
+
+4.0000 HPO4-- + 1.0000 Pu++++  =  Pu(HPO4)4----
+        -llnl_gamma           4.0    
+        log_k           +43.2467
+	-delta_H	-77.4832	kJ/mol	# Calculated enthalpy of reaction	Pu(HPO4)4-4
+#	Enthalpy of formation:	-5781.7 kJ/mol
+        -analytic 8.5301e+002 3.0730e-001 -1.3644e+004 -3.4573e+002 -2.1316e+002
+#       -Range:  0-300
+
+2.0000 H2O + 1.0000 Pu++++  =  Pu(OH)2++ +2.0000 H+
+        -llnl_gamma           4.5    
+        log_k           -2.3235
+	-delta_H	74.3477	kJ/mol	# Calculated enthalpy of reaction	Pu(OH)2+2
+#	Enthalpy of formation:	-1033.22 kJ/mol
+        -analytic 7.5979e+001 6.8394e-003 -6.3710e+003 -2.3833e+001 -9.9435e+001
+#       -Range:  0-300
+
+3.0000 H2O + 1.0000 Pu++++  =  Pu(OH)3+ +3.0000 H+
+        -llnl_gamma           4.0    
+        log_k           -5.281
+	-delta_H	96.578	kJ/mol	# Calculated enthalpy of reaction	Pu(OH)3+
+#	Enthalpy of formation:	-1296.83 kJ/mol
+        -analytic 1.0874e+002 1.4199e-002 -8.4954e+003 -3.6278e+001 -1.3259e+002
+#       -Range:  0-300
+
+4.0000 H2O + 1.0000 Pu++++  =  Pu(OH)4 +4.0000 H+
+        -llnl_gamma           3.0    
+        log_k           -9.5174
+	-delta_H	109.113	kJ/mol	# Calculated enthalpy of reaction	Pu(OH)4
+#	Enthalpy of formation:	-1570.13 kJ/mol
+        -analytic 2.7913e+002 1.0252e-001 -1.1289e+004 -1.1369e+002 -1.9181e+002
+#       -Range:  0-200
+
+2.0000 SO4-- + 1.0000 Pu++++  =  Pu(SO4)2
+        -llnl_gamma           3.0    
+        log_k           +10.2456
+	-delta_H	41.0122	kJ/mol	# Calculated enthalpy of reaction	Pu(SO4)2
+#	Enthalpy of formation:	-2314.08 kJ/mol
+        -analytic 5.3705e+002 1.9308e-001 -1.3213e+004 -2.1824e+002 -2.2457e+002
+#       -Range:  0-200
+
+2.0000 SO4-- + 1.0000 Pu+++  =  Pu(SO4)2-
+        -llnl_gamma           4.0    
+        log_k           +6.3200
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Pu(SO4)2-
+#	Enthalpy of formation:	-0 kcal/mol
+ 
+1.0000 Pu++++ + 1.0000 F-  =  PuF+++
+        -llnl_gamma           5.0    
+        log_k           +8.4600
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	PuF+3
+#	Enthalpy of formation:	-0 kcal/mol
+ 
+2.0000 F- + 1.0000 Pu++++  =  PuF2++
+        -llnl_gamma           4.5    
+        log_k           +15.4000
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	PuF2+2
+#	Enthalpy of formation:	-0 kcal/mol
+ 
+3.0000 F- + 1.0000 Pu++++  =  PuF3+
+        -llnl_gamma           4.0    
+        log_k           +5.3000
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	PuF3+
+#	Enthalpy of formation:	-0 kcal/mol
+ 
+4.0000 F- + 1.0000 Pu++++  =  PuF4
+        -llnl_gamma           3.0    
+        log_k           +4.2000
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	PuF4
+#	Enthalpy of formation:	-0 kcal/mol
+ 
+1.0000 Pu+++ + 1.0000 HPO4-- + 1.0000 H+  =  PuH2PO4++
+        -llnl_gamma           4.5    
+        log_k           +9.6817
+	-delta_H	28.597	kJ/mol	# Calculated enthalpy of reaction	PuH2PO4+2
+#	Enthalpy of formation:	-1855.04 kJ/mol
+        -analytic 2.1595e+002 6.4502e-002 -6.4723e+003 -8.2341e+001 -1.0106e+002
+#       -Range:  0-300
+
+1.0000 Pu++++ + 1.0000 HPO4--  =  PuHPO4++
+        -llnl_gamma           4.5    
+        log_k           +13.0103
+	-delta_H	40.306	kJ/mol	# Calculated enthalpy of reaction	PuHPO4+2
+#	Enthalpy of formation:	-1787.67 kJ/mol
+        -analytic 2.2662e+002 7.1073e-002 -6.9134e+003 -8.5504e+001 -1.0794e+002
+#       -Range:  0-300
+
+2.0000 HCO3- + 1.0000 PuO2++  =  PuO2(CO3)2-- +2.0000 H+
+        -llnl_gamma           4.0    
+        log_k           -5.7428
+	-delta_H	52.3345	kJ/mol	# Calculated enthalpy of reaction	PuO2(CO3)2-2
+#	Enthalpy of formation:	-2149.11 kJ/mol
+        -analytic 2.6589e+002 7.6132e-002 -9.7187e+003 -1.0577e+002 -1.5173e+002
+#       -Range:  0-300
+
+1.0000 PuO2++ + 1.0000 Cl-  =  PuO2Cl+
+        -llnl_gamma           4.0    
+        log_k           -0.2084
+	-delta_H	11.6127	kJ/mol	# Calculated enthalpy of reaction	PuO2Cl+
+#	Enthalpy of formation:	-977.045 kJ/mol
+        -analytic 9.8385e+001 3.8617e-002 -2.5210e+003 -4.1075e+001 -3.9367e+001
+#       -Range:  0-300
+
+1.0000 PuO2++ + 1.0000 F-  =  PuO2F+
+        -llnl_gamma           4.0    
+        log_k           +5.6674
+	-delta_H	-5.2094	kJ/mol	# Calculated enthalpy of reaction	PuO2F+
+#	Enthalpy of formation:	-1162.13 kJ/mol
+        -analytic 1.1412e+002 4.1224e-002 -2.0503e+003 -4.6009e+001 -3.2027e+001
+#       -Range:  0-300
+
+2.0000 F- + 1.0000 PuO2++  =  PuO2F2
+        -llnl_gamma           3.0    
+        log_k           +10.9669
+	-delta_H	-15.4738	kJ/mol	# Calculated enthalpy of reaction	PuO2F2
+#	Enthalpy of formation:	-1507.75 kJ/mol
+        -analytic 2.5502e+002 9.1597e-002 -4.4557e+003 -1.0362e+002 -7.5752e+001
+#       -Range:  0-200
+
+3.0000 F- + 1.0000 PuO2++  =  PuO2F3-
+        -llnl_gamma           4.0    
+        log_k           +15.9160
+	-delta_H	-29.4032	kJ/mol	# Calculated enthalpy of reaction	PuO2F3-
+#	Enthalpy of formation:	-1857.02 kJ/mol
+        -analytic 3.6102e+002 8.6364e-002 -8.7129e+003 -1.3805e+002 -1.3606e+002
+#       -Range:  0-300
+
+4.0000 F- + 1.0000 PuO2++  =  PuO2F4--
+        -llnl_gamma           4.0    
+        log_k           +18.7628
+	-delta_H	-39.9786	kJ/mol	# Calculated enthalpy of reaction	PuO2F4-2
+#	Enthalpy of formation:	-2202.95 kJ/mol
+        -analytic 4.6913e+002 1.3649e-001 -9.8336e+003 -1.8510e+002 -1.5358e+002
+#       -Range:  0-300
+
+1.0000 PuO2++ + 1.0000 HPO4-- + 1.0000 H+  =  PuO2H2PO4+
+        -llnl_gamma           4.0    
+        log_k           +11.2059
+	-delta_H	-6.63904	kJ/mol	# Calculated enthalpy of reaction	PuO2H2PO4+
+#	Enthalpy of formation:	-2120.3 kJ/mol
+        -analytic 2.1053e+002 6.8671e-002 -4.3390e+003 -8.2930e+001 -6.7768e+001
+#       -Range:  0-300
+
+1.0000 PuO2+ + 1.0000 H2O  =  PuO2OH +1.0000 H+
+        -llnl_gamma           3.0    
+        log_k           -9.6674
+	-delta_H	69.1763	kJ/mol	# Calculated enthalpy of reaction	PuO2OH
+#	Enthalpy of formation:	-1130.85 kJ/mol
+        -analytic 7.1080e+001 2.6141e-002 -5.0337e+003 -2.8956e+001 -8.5504e+001
+#       -Range:  0-200
+
+1.0000 PuO2++ + 1.0000 H2O  =  PuO2OH+ +1.0000 H+
+        -llnl_gamma           4.0    
+        log_k           -5.6379
+	-delta_H	45.2823	kJ/mol	# Calculated enthalpy of reaction	PuO2OH+
+#	Enthalpy of formation:	-1062.13 kJ/mol
+        -analytic -3.9012e+000 1.1645e-003 -1.1299e+003 1.3419e+000 -1.4364e+005
+#       -Range:  0-300
+
+1.0000 SO4-- + 1.0000 PuO2++  =  PuO2SO4
+        -llnl_gamma           3.0    
+        log_k           +3.2658
+	-delta_H	20.0746	kJ/mol	# Calculated enthalpy of reaction	PuO2SO4
+#	Enthalpy of formation:	-1711.11 kJ/mol
+        -analytic 2.0363e+002 7.3903e-002 -5.1940e+003 -8.2833e+001 -8.8273e+001
+#       -Range:  0-200
+
+1.0000 Pu+++ + 1.0000 H2O  =  PuOH++ +1.0000 H+
+        -llnl_gamma           4.5    
+        log_k           -7.968
+	-delta_H	53.5143	kJ/mol	# Calculated enthalpy of reaction	PuOH+2
+#	Enthalpy of formation:	-823.876 kJ/mol
+        -analytic 3.0065e+000 3.0278e-003 -1.9675e+003 -1.6100e+000 -1.1524e+005
+#       -Range:  0-300
+
+1.0000 Pu++++ + 1.0000 H2O  =  PuOH+++ +1.0000 H+
+        -llnl_gamma           5.0    
+        log_k           -0.5048
+	-delta_H	48.1823	kJ/mol	# Calculated enthalpy of reaction	PuOH+3
+#	Enthalpy of formation:	-773.549 kJ/mol
+        -analytic 4.1056e+001 1.1119e-003 -3.9252e+003 -1.1609e+001 -6.1260e+001
+#       -Range:  0-300
+
+1.0000 SO4-- + 1.0000 Pu+++  =  PuSO4+
+        -llnl_gamma           4.0    
+        log_k           +3.4935
+	-delta_H	14.6006	kJ/mol	# Calculated enthalpy of reaction	PuSO4+
+#	Enthalpy of formation:	-1486.55 kJ/mol
+        -analytic 1.9194e+002 7.7154e-002 -4.2751e+003 -7.9646e+001 -6.6765e+001
+#       -Range:  0-300
+
+1.0000 SO4-- + 1.0000 Pu++++  =  PuSO4++
+        -llnl_gamma           4.5    
+        log_k           +5.7710
+	-delta_H	12.3336	kJ/mol	# Calculated enthalpy of reaction	PuSO4+2
+#	Enthalpy of formation:	-1433.16 kJ/mol
+        -analytic 1.9418e+002 7.5477e-002 -4.2767e+003 -7.9425e+001 -6.6792e+001
+#       -Range:  0-300
+
+2.0000 CH3COOH + 1.0000 Ra++  =  Ra(CH3COO)2 +2.0000 H+
+        -llnl_gamma           3.0    
+        log_k           -7.9018
+	-delta_H	21.0874	kJ/mol	# Calculated enthalpy of reaction	Ra(CH3COO)2
+#	Enthalpy of formation:	-353.26 kcal/mol
+        -analytic 2.2767e+001 3.1254e-003 -6.4558e+003 -7.2253e+000 7.0689e+005
+#       -Range:  0-300
+
+1.0000 Ra++ + 1.0000 CH3COOH  =  RaCH3COO+ +1.0000 H+
+        -llnl_gamma           4.0    
+        log_k           -3.709
+	-delta_H	11.7989	kJ/mol	# Calculated enthalpy of reaction	RaCH3COO+
+#	Enthalpy of formation:	-239.38 kcal/mol
+        -analytic -1.8268e+001 2.9956e-003 1.9313e+001 5.2767e+000 4.9771e+004
+#       -Range:  0-300
+
+2.0000 CH3COOH + 1.0000 Rb+  =  Rb(CH3COO)2- +2.0000 H+
+        -llnl_gamma           4.0    
+        log_k           -9.7636
+	-delta_H	-1.12968	kJ/mol	# Calculated enthalpy of reaction	Rb(CH3COO)2-
+#	Enthalpy of formation:	-292.49 kcal/mol
+        -analytic -1.9198e+002 -4.2101e-002 5.5792e+003 7.1152e+001 8.7114e+001
+#       -Range:  0-300
+
+1.0000 Rb+ + 1.0000 Br-  =  RbBr
+        -llnl_gamma           3.0    
+        log_k           -1.2168
+	-delta_H	13.9327	kJ/mol	# Calculated enthalpy of reaction	RbBr
+#	Enthalpy of formation:	-85.73 kcal/mol
+        -analytic 1.2054e+002 3.3825e-002 -3.9500e+003 -4.7920e+001 -6.1671e+001
+#       -Range:  0-300
+
+1.0000 Rb+ + 1.0000 CH3COOH  =  RbCH3COO +1.0000 H+
+        -llnl_gamma           3.0    
+        log_k           -4.7279
+	-delta_H	4.89528	kJ/mol	# Calculated enthalpy of reaction	RbCH3COO
+#	Enthalpy of formation:	-174.95 kcal/mol
+        -analytic 1.5661e+001 -2.4230e-003 -2.5280e+003 -5.4433e+000 2.0344e+005
+#       -Range:  0-300
+
+1.0000 Rb+ + 1.0000 Cl-  =  RbCl
+        -llnl_gamma           3.0    
+        log_k           -0.9595
+	-delta_H	13.1922	kJ/mol	# Calculated enthalpy of reaction	RbCl
+#	Enthalpy of formation:	-96.8 kcal/mol
+        -analytic 1.2689e+002 3.5557e-002 -4.0822e+003 -5.0412e+001 -6.3736e+001
+#       -Range:  0-300
+
+1.0000 Rb+ + 1.0000 F-  =  RbF
+        -llnl_gamma           3.0    
+        log_k           +0.9602
+	-delta_H	1.92464	kJ/mol	# Calculated enthalpy of reaction	RbF
+#	Enthalpy of formation:	-139.71 kcal/mol
+        -analytic 1.3893e+002 3.8188e-002 -3.8677e+003 -5.5109e+001 -6.0393e+001
+#       -Range:  0-300
+
+1.0000 Rb+ + 1.0000 I-  =  RbI
+        -llnl_gamma           3.0    
+        log_k           -0.8136
+	-delta_H	7.1128	kJ/mol	# Calculated enthalpy of reaction	RbI
+#	Enthalpy of formation:	-71.92 kcal/mol
+        -analytic 1.1486e+002 3.3121e-002 -3.4217e+003 -4.6096e+001 -5.3426e+001
+#       -Range:  0-300
+
+2.0000 Cl- + 1.0000 Ru+++  =  Ru(Cl)2+
+        -llnl_gamma           4.0    
+        log_k           +3.7527
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Ru(Cl)2+
+#	Enthalpy of formation:	-0 kcal/mol
+ 
+3.0000 Cl- + 1.0000 Ru+++  =  Ru(Cl)3
+        -llnl_gamma           3.0    
+        log_k           +4.2976
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Ru(Cl)3
+#	Enthalpy of formation:	-0 kcal/mol
+ 
+2.0000 H2O + 1.0000 Ru+++  =  Ru(OH)2+ +2.0000 H+
+        -llnl_gamma           4.0    
+        log_k           -3.5148
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Ru(OH)2+
+#	Enthalpy of formation:	-0 kcal/mol
+ 
+1.0000 Ru(OH)2++ + 1.0000 Cl-  =  Ru(OH)2Cl+
+        -llnl_gamma           4.0    
+        log_k           +1.3858
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Ru(OH)2Cl+
+#	Enthalpy of formation:	-0 kcal/mol
+ 
+2.0000 Cl- + 1.0000 Ru(OH)2++  =  Ru(OH)2Cl2
+        -llnl_gamma           3.0    
+        log_k           +1.8081
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Ru(OH)2Cl2
+#	Enthalpy of formation:	-0 kcal/mol
+ 
+3.0000 Cl- + 1.0000 Ru(OH)2++  =  Ru(OH)2Cl3-
+        -llnl_gamma           4.0    
+        log_k           +1.6172
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Ru(OH)2Cl3-
+#	Enthalpy of formation:	-0 kcal/mol
+ 
+4.0000 Cl- + 1.0000 Ru(OH)2++  =  Ru(OH)2Cl4--
+        -llnl_gamma           4.0    
+        log_k           +2.7052
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Ru(OH)2Cl4-2
+#	Enthalpy of formation:	-0 kcal/mol
+ 
+1.0000 SO4-- + 1.0000 Ru(OH)2++  =  Ru(OH)2SO4
+        -llnl_gamma           3.0    
+        log_k           +1.7941
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Ru(OH)2SO4
+#	Enthalpy of formation:	-0 kcal/mol
+ 
+#3.0000 H2O + 1.0000 Ru++ + 0.5000 O2  =  Ru(OH)4 +2.0000 H+
+# Ru(OH)2++ +1.0000 H2O +0.5000 O2  =  4.0000 H+ + 1.0000 RuO4--             log_k           -25.2470
+# 4.0000 H+ + 1.0000 RuO4--  =  Ru++ +2.0000 H2O +1.0000 O2                  log_k           +0.1610
+#1 + 2 + 3
+2H2O + Ru(OH)2++ = Ru(OH)4 + 2H+ 
+        -llnl_gamma           3.0    
+#        log_k           +18.0322
+	log_k		-7.0538
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Ru(OH)4
+#	Enthalpy of formation:	-0 kcal/mol
+ 
+2.0000 SO4-- + 1.0000 Ru+++  =  Ru(SO4)2-
+        -llnl_gamma           4.0    
+        log_k           +3.0627
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Ru(SO4)2-
+#	Enthalpy of formation:	-0 kcal/mol
+ 
+4.0000 Ru(OH)2++ + 4.0000 H2O  =  Ru4(OH)12++++ +4.0000 H+
+        -llnl_gamma           5.5    
+        log_k           +7.1960
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Ru4(OH)12+4
+#	Enthalpy of formation:	-0 kcal/mol
+ 
+1.0000 Ru++ + 1.0000 Cl-  =  RuCl+
+        -llnl_gamma           4.0    
+        log_k           -0.4887
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	RuCl+
+#	Enthalpy of formation:	-0 kcal/mol
+ 
+1.0000 Ru+++ + 1.0000 Cl-  =  RuCl++
+        -llnl_gamma           4.5    
+        log_k           +2.1742
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	RuCl+2
+#	Enthalpy of formation:	-0 kcal/mol
+ 
+4.0000 Cl- + 1.0000 Ru+++  =  RuCl4-
+        -llnl_gamma           4.0    
+        log_k           +4.1418
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	RuCl4-
+#	Enthalpy of formation:	-0 kcal/mol
+ 
+5.0000 Cl- + 1.0000 Ru+++  =  RuCl5--
+        -llnl_gamma           4.0    
+        log_k           +3.8457
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	RuCl5-2
+#	Enthalpy of formation:	-0 kcal/mol
+ 
+6.0000 Cl- + 1.0000 Ru+++  =  RuCl6---
+        -llnl_gamma           4.0    
+        log_k           +3.4446
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	RuCl6-3
+#	Enthalpy of formation:	-0 kcal/mol
+ 
+1.0000 Ru+++ + 1.0000 H2O  =  RuOH++ +1.0000 H+
+        -llnl_gamma           4.5    
+        log_k           -2.2392
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	RuOH+2
+#	Enthalpy of formation:	-0 kcal/mol
+ 
+1.0000 SO4-- + 1.0000 Ru++  =  RuSO4
+        -llnl_gamma           3.0    
+        log_k           +2.3547
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	RuSO4
+#	Enthalpy of formation:	-0 kcal/mol
+ 
+1.0000 SO4-- + 1.0000 Ru+++  =  RuSO4+
+        -llnl_gamma           4.0    
+        log_k           +1.9518
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	RuSO4+
+#	Enthalpy of formation:	-0 kcal/mol
+ 
+1.0000 HS-  =  S-- +1.0000 H+
+        -llnl_gamma           5.0    
+        log_k           -12.9351
+	-delta_H	49.0364	kJ/mol	# Calculated enthalpy of reaction	S-2
+#	Enthalpy of formation:	32.928 kJ/mol
+        -analytic 9.7756e+001 3.2913e-002 -5.0784e+003 -4.1812e+001 -7.9273e+001
+#       -Range:  0-300
+
+2.0000 H+  + 2.0000 SO3--  = S2O5--  + H2O
+        -llnl_gamma           4.0    
+        log_k           9.5934
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	S2O5-2
+#	Enthalpy of formation:	-0 kcal/mol
+        -analytic 0.12262E+03    0.62883E-01   -0.18005E+04   -0.50798E+02   -0.28132E+02
+#       -Range:  0-300
+
+2.0000 H+ + 1.0000 SO3--  =  SO2 +1.0000 H2O
+        -llnl_gamma           3.0    
+        log_k           +9.0656
+	-delta_H	26.7316	kJ/mol	# Calculated enthalpy of reaction	SO2
+#	Enthalpy of formation:	-77.194 kcal/mol
+        -analytic 9.4048e+001 6.2127e-002 -1.1072e+003 -4.0310e+001 -1.7305e+001
+#       -Range:  0-300
+
+1.0000 Sb(OH)3 + 1.0000 H+  =  Sb(OH)2+ +1.0000 H2O
+        -llnl_gamma           4.0    
+        log_k           +1.4900
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Sb(OH)2+
+#	Enthalpy of formation:	-0 kcal/mol
+ 
+        -analytic -4.9192e+000 -1.6439e-004 1.4777e+003 6.0724e-001 2.3059e+001
+#       -Range:  0-300
+
+1.0000 Sb(OH)3 + 1.0000 H+ + 1.0000 F-  =  Sb(OH)2F +1.0000 H2O
+        -llnl_gamma           3.0    
+        log_k           +7.1700
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Sb(OH)2F
+#	Enthalpy of formation:	-0 kcal/mol
+ 
+        -analytic -1.6961e+002 5.7364e-002 2.7207e+004 3.7969e+001 -2.2834e+006
+#       -Range:  0-300
+
+1.0000 Sb(OH)3 + 1.0000 H2O  =  Sb(OH)4- +1.0000 H+
+        -llnl_gamma           4.0    
+        log_k           -11.92
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Sb(OH)4-
+#	Enthalpy of formation:	-0 kcal/mol
+ 
+        -analytic 4.9839e+001 -6.7112e-003 -4.8976e+003 -1.7138e+001 -8.3725e+004
+#       -Range:  0-300
+
+4.0000 HS- + 2.0000 Sb(OH)3 + 2.0000 H+  =  Sb2S4-- +6.0000 H2O
+        -llnl_gamma           4.0    
+        log_k           +39.1100
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Sb2S4-2
+#	Enthalpy of formation:	-0 kcal/mol
+ 
+        -analytic 1.7631e+002 8.3686e-002 9.7091e+003 -7.8605e+001 1.5145e+002
+#       -Range:  0-300
+
+4.0000 Cl- + 3.0000 H+ + 1.0000 Sb(OH)3  =  SbCl4- +3.0000 H2O
+        -llnl_gamma           4.0    
+        log_k           +3.0720
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	SbCl4-
+#	Enthalpy of formation:	-0 kcal/mol
+ 
+2.0000 CH3COOH + 1.0000 Sc+++  =  Sc(CH3COO)2+ +2.0000 H+
+        -llnl_gamma           4.0    
+        log_k           -3.7237
+	-delta_H	-43.1789	kJ/mol	# Calculated enthalpy of reaction	Sc(CH3COO)2+
+#	Enthalpy of formation:	-389.32 kcal/mol
+        -analytic -4.1862e+001 -3.9443e-005 2.1444e+002 1.2616e+001 5.5442e+005
+#       -Range:  0-300
+
+3.0000 CH3COOH + 1.0000 Sc+++  =  Sc(CH3COO)3 +3.0000 H+
+        -llnl_gamma           3.0    
+        log_k           -6.6777
+	-delta_H	-70.0402	kJ/mol	# Calculated enthalpy of reaction	Sc(CH3COO)3
+#	Enthalpy of formation:	-511.84 kcal/mol
+        -analytic -5.2525e+001 1.6181e-003 7.5022e+002 1.3988e+001 7.3540e+005
+#       -Range:  0-300
+
+1.0000 Sc+++ + 1.0000 CH3COOH  =  ScCH3COO++ +1.0000 H+
+        -llnl_gamma           4.5    
+        log_k           -1.4294
+	-delta_H	-21.7568	kJ/mol	# Calculated enthalpy of reaction	ScCH3COO+2
+#	Enthalpy of formation:	-268.1 kcal/mol
+        -analytic -2.3400e+001 1.3144e-004 1.1125e+002 7.3527e+000 3.0025e+005
+#       -Range:  0-300
+
+6.0000 F- + 4.0000 H+ + 1.0000 SiO2  =  SiF6-- +2.0000 H2O
+        -llnl_gamma           4.0    
+        log_k           +26.2749
+	-delta_H	-70.9565	kJ/mol	# Calculated enthalpy of reaction	SiF6-2
+#	Enthalpy of formation:	-571 kcal/mol
+        -analytic 2.3209e+002 1.0685e-001 5.8428e+002 -9.6798e+001 9.0486e+000
+#       -Range:  0-300
+
+2.0000 CH3COOH + 1.0000 Sm+++  =  Sm(CH3COO)2+ +2.0000 H+
+        -llnl_gamma           4.0    
+        log_k           -4.7132
+	-delta_H	-25.5224	kJ/mol	# Calculated enthalpy of reaction	Sm(CH3COO)2+
+#	Enthalpy of formation:	-403.5 kcal/mol
+        -analytic -1.4192e+001 2.1732e-003 -1.0267e+003 2.9516e+000 4.4389e+005
+#       -Range:  0-300
+
+3.0000 CH3COOH + 1.0000 Sm+++  =  Sm(CH3COO)3 +3.0000 H+
+        -llnl_gamma           3.0    
+        log_k           -7.8798
+	-delta_H	-43.5554	kJ/mol	# Calculated enthalpy of reaction	Sm(CH3COO)3
+#	Enthalpy of formation:	-523.91 kcal/mol
+        -analytic -2.0765e+001 1.1047e-003 -5.1181e+002 3.4797e+000 5.0618e+005
+#       -Range:  0-300
+
+2.0000 HCO3- + 1.0000 Sm+++  =  Sm(CO3)2- +2.0000 H+
+        -llnl_gamma           4.0    
+        log_k           -7.8576
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Sm(CO3)2-
+#	Enthalpy of formation:	-0 kcal/mol
+ 
+2.0000 HPO4-- + 1.0000 Sm+++  =  Sm(HPO4)2-
+        -llnl_gamma           4.0    
+        log_k           +9.4000
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Sm(HPO4)2-
+#	Enthalpy of formation:	-0 kcal/mol
+ 
+# Redundant with SmO2-
+#4.0000 H2O + 1.0000 Sm+++  =  Sm(OH)4- +4.0000 H+
+#        -llnl_gamma           4.0    
+#        log_k           -36.8803
+#	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Sm(OH)4-
+##	Enthalpy of formation:	-0 kcal/mol
+ 
+2.0000 HPO4-- + 1.0000 Sm+++  =  Sm(PO4)2--- +2.0000 H+
+        -llnl_gamma           4.0    
+        log_k           -4.2437
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Sm(PO4)2-3
+#	Enthalpy of formation:	-0 kcal/mol
+ 
+2.0000 SO4-- + 1.0000 Sm+++  =  Sm(SO4)2-
+        -llnl_gamma           4.0    
+        log_k           +5.2000
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Sm(SO4)2-
+#	Enthalpy of formation:	-0 kcal/mol
+ 
+1.0000 Sm+++ + 1.0000 CH3COOH  =  SmCH3COO++ +1.0000 H+
+        -llnl_gamma           4.5    
+        log_k           -1.9205
+	-delta_H	-13.598	kJ/mol	# Calculated enthalpy of reaction	SmCH3COO+2
+#	Enthalpy of formation:	-284.55 kcal/mol
+        -analytic -1.1734e+001 1.0889e-003 -5.1061e+002 3.3317e+000 2.6395e+005
+#       -Range:  0-300
+
+1.0000 Sm+++ + 1.0000 HCO3-  =  SmCO3+ +1.0000 H+
+        -llnl_gamma           4.0    
+        log_k           -2.479
+	-delta_H	89.1108	kJ/mol	# Calculated enthalpy of reaction	SmCO3+
+#	Enthalpy of formation:	-308.8 kcal/mol
+        -analytic 2.3486e+002 5.3703e-002 -7.0193e+003 -9.2863e+001 -1.0960e+002
+#       -Range:  0-300
+
+1.0000 Sm+++ + 1.0000 Cl-  =  SmCl++
+        -llnl_gamma           4.5    
+        log_k           +0.3086
+	-delta_H	14.3637	kJ/mol	# Calculated enthalpy of reaction	SmCl+2
+#	Enthalpy of formation:	-201.7 kcal/mol
+        -analytic 9.4972e+001 3.9428e-002 -2.4198e+003 -3.9718e+001 -3.7787e+001
+#       -Range:  0-300
+
+2.0000 Cl- + 1.0000 Sm+++  =  SmCl2+
+        -llnl_gamma           4.0    
+        log_k           -0.0425
+	-delta_H	19.9409	kJ/mol	# Calculated enthalpy of reaction	SmCl2+
+#	Enthalpy of formation:	-240.3 kcal/mol
+        -analytic 2.5872e+002 8.4154e-002 -7.2061e+003 -1.0493e+002 -1.1252e+002
+#       -Range:  0-300
+
+3.0000 Cl- + 1.0000 Sm+++  =  SmCl3
+        -llnl_gamma           3.0    
+        log_k           -0.3936
+	-delta_H	13.803	kJ/mol	# Calculated enthalpy of reaction	SmCl3
+#	Enthalpy of formation:	-281.7 kcal/mol
+        -analytic 4.9535e+002 1.3520e-001 -1.4325e+004 -1.9720e+002 -2.2367e+002
+#       -Range:  0-300
+
+4.0000 Cl- + 1.0000 Sm+++  =  SmCl4-
+        -llnl_gamma           4.0    
+        log_k           -0.818
+	-delta_H	-5.30531	kJ/mol	# Calculated enthalpy of reaction	SmCl4-
+#	Enthalpy of formation:	-326.2 kcal/mol
+        -analytic 6.0562e+002 1.4212e-001 -1.7982e+004 -2.3782e+002 -2.8077e+002
+#       -Range:  0-300
+
+1.0000 Sm+++ + 1.0000 F-  =  SmF++
+        -llnl_gamma           4.5    
+        log_k           +4.3687
+	-delta_H	22.8028	kJ/mol	# Calculated enthalpy of reaction	SmF+2
+#	Enthalpy of formation:	-239.9 kcal/mol
+        -analytic 1.1514e+002 4.3117e-002 -3.2853e+003 -4.5499e+001 -5.1297e+001
+#       -Range:  0-300
+
+2.0000 F- + 1.0000 Sm+++  =  SmF2+
+        -llnl_gamma           4.0    
+        log_k           +7.6379
+	-delta_H	13.8072	kJ/mol	# Calculated enthalpy of reaction	SmF2+
+#	Enthalpy of formation:	-322.2 kcal/mol
+        -analytic 2.8030e+002 8.8143e-002 -7.2857e+003 -1.1092e+002 -1.1377e+002
+#       -Range:  0-300
+
+3.0000 F- + 1.0000 Sm+++  =  SmF3
+        -llnl_gamma           3.0    
+        log_k           +10.0275
+	-delta_H	-8.5772	kJ/mol	# Calculated enthalpy of reaction	SmF3
+#	Enthalpy of formation:	-407.7 kcal/mol
+        -analytic 5.2425e+002 1.4191e-001 -1.3728e+004 -2.0628e+002 -2.1436e+002
+#       -Range:  0-300
+
+4.0000 F- + 1.0000 Sm+++  =  SmF4-
+        -llnl_gamma           4.0    
+        log_k           +11.9773
+	-delta_H	-49.7896	kJ/mol	# Calculated enthalpy of reaction	SmF4-
+#	Enthalpy of formation:	-497.7 kcal/mol
+        -analytic 6.2228e+002 1.4659e-001 -1.5887e+004 -2.4275e+002 -2.4809e+002
+#       -Range:  0-300
+
+1.0000 Sm+++ + 1.0000 HPO4-- + 1.0000 H+  =  SmH2PO4++
+        -llnl_gamma           4.5    
+        log_k           +9.4484
+	-delta_H	-15.8364	kJ/mol	# Calculated enthalpy of reaction	SmH2PO4+2
+#	Enthalpy of formation:	-477.8 kcal/mol
+        -analytic 1.2451e+002 6.4959e-002 -3.9576e+002 -5.3772e+001 -6.2124e+000
+#       -Range:  0-300
+
+1.0000 Sm+++ + 1.0000 HCO3-  =  SmHCO3++
+        -llnl_gamma           4.5    
+        log_k           +1.7724
+	-delta_H	9.19643	kJ/mol	# Calculated enthalpy of reaction	SmHCO3+2
+#	Enthalpy of formation:	-327.9 kcal/mol
+        -analytic 5.5520e+001 3.3265e-002 -7.3142e+002 -2.4727e+001 -1.1430e+001
+#       -Range:  0-300
+
+1.0000 Sm+++ + 1.0000 HPO4--  =  SmHPO4+
+        -llnl_gamma           4.0    
+        log_k           +5.6000
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	SmHPO4+
+#	Enthalpy of formation:	-0 kcal/mol
+ 
+1.0000 Sm+++ + 1.0000 NO3-  =  SmNO3++
+        -llnl_gamma           4.5    
+        log_k           +0.8012
+	-delta_H	-29.1667	kJ/mol	# Calculated enthalpy of reaction	SmNO3+2
+#	Enthalpy of formation:	-221.6 kcal/mol
+        -analytic 3.3782e+001 2.7125e-002 1.5091e+003 -1.8632e+001 2.3537e+001
+#       -Range:  0-300
+
+1.0000 Sm+++ + 1.0000 H2O  =  SmO+ +2.0000 H+
+        -llnl_gamma           4.0    
+        log_k           -16.4837
+	-delta_H	113.039	kJ/mol	# Calculated enthalpy of reaction	SmO+
+#	Enthalpy of formation:	-206.5 kcal/mol
+        -analytic 1.8554e+002 3.0198e-002 -1.3791e+004 -6.6588e+001 -2.1526e+002
+#       -Range:  0-300
+
+2.0000 H2O + 1.0000 Sm+++  =  SmO2- +4.0000 H+
+        -llnl_gamma           4.0    
+        log_k           -35.0197
+	-delta_H	285.909	kJ/mol	# Calculated enthalpy of reaction	SmO2-
+#	Enthalpy of formation:	-233.5 kcal/mol
+        -analytic 1.3508e+001 -8.3384e-003 -1.0325e+004 -1.5506e+000 -6.7392e+005
+#       -Range:  0-300
+
+2.0000 H2O + 1.0000 Sm+++  =  SmO2H +3.0000 H+
+        -llnl_gamma           3.0    
+        log_k           -25.9304
+	-delta_H	226.497	kJ/mol	# Calculated enthalpy of reaction	SmO2H
+#	Enthalpy of formation:	-247.7 kcal/mol
+        -analytic 3.6882e+002 5.3761e-002 -2.4317e+004 -1.3305e+002 -3.7956e+002
+#       -Range:  0-300
+
+1.0000 Sm+++ + 1.0000 H2O  =  SmOH++ +1.0000 H+
+        -llnl_gamma           4.5    
+        log_k           -7.9808
+	-delta_H	79.1487	kJ/mol	# Calculated enthalpy of reaction	SmOH+2
+#	Enthalpy of formation:	-214.6 kcal/mol
+        -analytic 6.3793e+001 1.1977e-002 -6.0852e+003 -2.2198e+001 -9.4972e+001
+#       -Range:  0-300
+
+1.0000 Sm+++ + 1.0000 HPO4--  =  SmPO4 +1.0000 H+
+        -llnl_gamma           3.0    
+        log_k           -0.2218
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	SmPO4
+#	Enthalpy of formation:	-0 kcal/mol
+ 
+1.0000 Sm+++ + 1.0000 SO4--  =  SmSO4+
+        -llnl_gamma           4.0    
+        log_k           +3.6430
+	-delta_H	20.0832	kJ/mol	# Calculated enthalpy of reaction	SmSO4+
+#	Enthalpy of formation:	-377.8 kcal/mol
+        -analytic 3.0597e+002 8.6258e-002 -9.0231e+003 -1.2032e+002 -1.4089e+002
+#       -Range:  0-300
+
+2.0000 H2O + 1.0000 Sn++  =  Sn(OH)2 +2.0000 H+
+        -llnl_gamma           3.0    
+        log_k           -7.9102
+	-delta_H	42.0534	kJ/mol	# Calculated enthalpy of reaction	Sn(OH)2
+#	Enthalpy of formation:	-128.683 kcal/mol
+        -analytic -3.7979e+001 -1.0893e-002 -1.2048e+003 1.5100e+001 -2.0445e+001
+#       -Range:  0-200
+
+2.0000 H2O + 1.0000 Sn++++  =  Sn(OH)2++ +2.0000 H+
+        -llnl_gamma           4.5    
+        log_k           -0.1902
+	-delta_H	-2.02087	kJ/mol	# Calculated enthalpy of reaction	Sn(OH)2+2
+#	Enthalpy of formation:	-129.888 kcal/mol
+        -analytic -2.1675e+001 5.9697e-003 3.3953e+003 4.8158e+000 -3.2042e+005
+#       -Range:  0-300
+
+3.0000 H2O + 1.0000 Sn++++  =  Sn(OH)3+ +3.0000 H+
+        -llnl_gamma           4.0    
+        log_k           +0.5148
+	-delta_H	-7.59396	kJ/mol	# Calculated enthalpy of reaction	Sn(OH)3+
+#	Enthalpy of formation:	-199.537 kcal/mol
+        -analytic -3.3294e+001 8.8580e-003 5.3803e+003 7.4994e+000 -4.8389e+005
+#       -Range:  0-300
+
+3.0000 H2O + 1.0000 Sn++  =  Sn(OH)3- +3.0000 H+
+        -llnl_gamma           4.0    
+        log_k           -17.4052
+	-delta_H	94.7007	kJ/mol	# Calculated enthalpy of reaction	Sn(OH)3-
+#	Enthalpy of formation:	-184.417 kcal/mol
+        -analytic 1.5614e+002 1.9943e-002 -1.0700e+004 -5.8031e+001 -1.6701e+002
+#       -Range:  0-300
+
+4.0000 H2O + 1.0000 Sn++++  =  Sn(OH)4 +4.0000 H+
+        -llnl_gamma           3.0    
+        log_k           +0.8497
+	-delta_H	-11.0583	kJ/mol	# Calculated enthalpy of reaction	Sn(OH)4
+#	Enthalpy of formation:	-268.682 kcal/mol
+        -analytic -7.9563e+001 -2.2641e-002 2.6682e+003 3.1614e+001 4.5337e+001
+#       -Range:  0-200
+
+2.0000 SO4-- + 1.0000 Sn++++  =  Sn(SO4)2
+        -llnl_gamma           3.0    
+        log_k           -0.8072
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Sn(SO4)2
+#	Enthalpy of formation:	-0 kcal/mol
+ 
+1.0000 Sn++ + 1.0000 Cl-  =  SnCl+
+        -llnl_gamma           4.0    
+        log_k           +1.0500
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	SnCl+
+#	Enthalpy of formation:	-0 kcal/mol
+ 
+        -analytic 3.0558e+002 8.2458e-002 -8.9329e+003 -1.2088e+002 -1.3948e+002
+#       -Range:  0-300
+
+2.0000 Cl- + 1.0000 Sn++  =  SnCl2
+        -llnl_gamma           3.0    
+        log_k           +1.7100
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	SnCl2
+#	Enthalpy of formation:	-0 kcal/mol
+ 
+        -analytic 3.6600e+002 1.0753e-001 -1.0006e+004 -1.4660e+002 -1.5624e+002
+#       -Range:  0-300
+
+3.0000 Cl- + 1.0000 Sn++  =  SnCl3-
+        -llnl_gamma           4.0    
+        log_k           +1.6900
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	SnCl3-
+#	Enthalpy of formation:	-0 kcal/mol
+ 
+        -analytic 3.6019e+002 1.0602e-001 -1.0337e+004 -1.4363e+002 -1.6141e+002
+#       -Range:  0-300
+
+1.0000 Sn++ + 1.0000 F-  =  SnF+
+        -llnl_gamma           4.0    
+        log_k           +4.0800
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	SnF+
+#	Enthalpy of formation:	-0 kcal/mol
+ 
+        -analytic 3.0020e+002 7.5485e-002 -8.4231e+003 -1.1734e+002 -1.3152e+002
+#       -Range:  0-300
+
+2.0000 F- + 1.0000 Sn++  =  SnF2
+        -llnl_gamma           3.0    
+        log_k           +6.6800
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	SnF2
+#	Enthalpy of formation:	-0 kcal/mol
+ 
+        -analytic 4.1241e+002 1.0988e-001 -1.1151e+004 -1.6207e+002 -1.7413e+002
+#       -Range:  0-300
+
+3.0000 F- + 1.0000 Sn++  =  SnF3-
+        -llnl_gamma           4.0    
+        log_k           +9.4600
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	SnF3-
+#	Enthalpy of formation:	-0 kcal/mol
+ 
+        -analytic 4.1793e+002 1.0898e-001 -1.1402e+004 -1.6273e+002 -1.7803e+002
+#       -Range:  0-300
+
+1.0000 Sn++ + 1.0000 H2O  =  SnOH+ +1.0000 H+
+        -llnl_gamma           4.0    
+        log_k           -3.9851
+	-delta_H	21.2045	kJ/mol	# Calculated enthalpy of reaction	SnOH+
+#	Enthalpy of formation:	-65.349 kcal/mol
+        -analytic 7.7253e+001 1.9149e-002 -3.3745e+003 -3.0560e+001 -5.2679e+001
+#       -Range:  0-300
+
+1.0000 Sn++++ + 1.0000 H2O  =  SnOH+++ +1.0000 H+
+        -llnl_gamma           5.0    
+        log_k           +0.6049
+	-delta_H	-5.00406	kJ/mol	# Calculated enthalpy of reaction	SnOH+3
+#	Enthalpy of formation:	-62.284 kcal/mol
+        -analytic -1.1548e+001 2.8878e-003 1.9476e+003 2.6622e+000 -1.6274e+005
+#       -Range:  0-300
+
+1.0000 Sn++++ + 1.0000 SO4--  =  SnSO4++
+        -llnl_gamma           4.5    
+        log_k           -3.1094
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	SnSO4+2
+#	Enthalpy of formation:	-0 kcal/mol
+ 
+2.0000 CH3COOH + 1.0000 Sr++  =  Sr(CH3COO)2 +2.0000 H+
+        -llnl_gamma           3.0    
+        log_k           -7.8212
+	-delta_H	0.54392	kJ/mol	# Calculated enthalpy of reaction	Sr(CH3COO)2
+#	Enthalpy of formation:	-363.74 kcal/mol
+        -analytic 1.2965e+001 4.7082e-003 -5.2538e+003 -5.2337e+000 7.4721e+005
+#       -Range:  0-300
+
+1.0000 Sr++ + 1.0000 CH3COOH  =  SrCH3COO+ +1.0000 H+
+        -llnl_gamma           4.0    
+        log_k           -3.6724
+	-delta_H	2.3012	kJ/mol	# Calculated enthalpy of reaction	SrCH3COO+
+#	Enthalpy of formation:	-247.22 kcal/mol
+        -analytic -1.4301e+001 1.2481e-003 -7.5690e+002 4.2760e+000 1.9800e+005
+#       -Range:  0-300
+
+1.0000 Sr++ + 1.0000 HCO3-  =  SrCO3 +1.0000 H+
+        -llnl_gamma           3.0    
+        log_k           -7.4635
+	-delta_H	33.2544	kJ/mol	# Calculated enthalpy of reaction	SrCO3
+#	Enthalpy of formation:	-288.62 kcal/mol
+        -analytic 2.2303e+002 5.2582e-002 -8.4861e+003 -8.7975e+001 -1.3248e+002
+#       -Range:  0-300
+
+1.0000 Sr++ + 1.0000 Cl-  =  SrCl+
+        -llnl_gamma           4.0    
+        log_k           -0.2485
+	-delta_H	7.58559	kJ/mol	# Calculated enthalpy of reaction	SrCl+
+#	Enthalpy of formation:	-169.79 kcal/mol
+        -analytic 9.4568e+001 3.9042e-002 -2.1458e+003 -4.0105e+001 -3.3511e+001
+#       -Range:  0-300
+
+1.0000 Sr++ + 1.0000 F-  =  SrF+
+        -llnl_gamma           4.0    
+        log_k           +0.1393
+	-delta_H	4.8116	kJ/mol	# Calculated enthalpy of reaction	SrF+
+#	Enthalpy of formation:	-210.67 kcal/mol
+        -analytic 9.0295e+001 3.7609e-002 -1.9012e+003 -3.8379e+001 -2.9693e+001
+#       -Range:  0-300
+
+1.0000 Sr++ + 1.0000 HPO4-- + 1.0000 H+  =  SrH2PO4+
+        -llnl_gamma           4.0    
+        log_k           +0.7300
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	SrH2PO4+
+#	Enthalpy of formation:	-0 kcal/mol
+ 
+1.0000 Sr++ + 1.0000 HPO4--  =  SrHPO4
+        -llnl_gamma           3.0    
+        log_k           +2.0600
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	SrHPO4
+#	Enthalpy of formation:	-0 kcal/mol
+ 
+1.0000 Sr++ + 1.0000 NO3-  =  SrNO3+
+        -llnl_gamma           4.0    
+        log_k           +0.8000
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	SrNO3+
+#	Enthalpy of formation:	-0 kcal/mol
+ 
+1.0000 Sr++ + 1.0000 H2O  =  SrOH+ +1.0000 H+
+        -llnl_gamma           4.0    
+        log_k           -13.29
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	SrOH+
+#	Enthalpy of formation:	-0 kcal/mol
+ 
+2.0000 HPO4-- + 1.0000 Sr++  =  SrP2O7-- +1.0000 H2O
+        -llnl_gamma           4.0    
+        log_k           +1.6537
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	SrP2O7-2
+#	Enthalpy of formation:	-0 kcal/mol
+ 
+1.0000 Sr++ + 1.0000 SO4--  =  SrSO4
+        -llnl_gamma           3.0    
+        log_k           +2.3000
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	SrSO4
+#	Enthalpy of formation:	-0 kcal/mol
+ 
+2.0000 CH3COOH + 1.0000 Tb+++  =  Tb(CH3COO)2+ +2.0000 H+
+        -llnl_gamma           4.0    
+        log_k           -4.9625
+	-delta_H	-27.9491	kJ/mol	# Calculated enthalpy of reaction	Tb(CH3COO)2+
+#	Enthalpy of formation:	-405.78 kcal/mol
+        -analytic -2.3910e+001 1.3433e-003 -8.0800e+002 6.3895e+000 4.8619e+005
+#       -Range:  0-300
+
+3.0000 CH3COOH + 1.0000 Tb+++  =  Tb(CH3COO)3 +3.0000 H+
+        -llnl_gamma           3.0    
+        log_k           -8.3489
+	-delta_H	-47.1537	kJ/mol	# Calculated enthalpy of reaction	Tb(CH3COO)3
+#	Enthalpy of formation:	-526.47 kcal/mol
+        -analytic -1.0762e+001 4.2361e-003 -1.5620e+003 -3.9317e-001 6.5745e+005
+#       -Range:  0-300
+
+2.0000 HCO3- + 1.0000 Tb+++  =  Tb(CO3)2- +2.0000 H+
+        -llnl_gamma           4.0    
+        log_k           -7.5576
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Tb(CO3)2-
+#	Enthalpy of formation:	-0 kcal/mol
+ 
+2.0000 HPO4-- + 1.0000 Tb+++  =  Tb(HPO4)2-
+        -llnl_gamma           4.0    
+        log_k           +9.7000
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Tb(HPO4)2-
+#	Enthalpy of formation:	-0 kcal/mol
+ 
+2.0000 HPO4-- + 1.0000 Tb+++  =  Tb(PO4)2--- +2.0000 H+
+        -llnl_gamma           4.0    
+        log_k           -3.6437
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Tb(PO4)2-3
+#	Enthalpy of formation:	-0 kcal/mol
+ 
+2.0000 SO4-- + 1.0000 Tb+++  =  Tb(SO4)2-
+        -llnl_gamma           4.0    
+        log_k           +5.0000
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Tb(SO4)2-
+#	Enthalpy of formation:	-0 kcal/mol
+ 
+1.0000 Tb+++ + 1.0000 CH3COOH  =  TbCH3COO++ +1.0000 H+
+        -llnl_gamma           4.5    
+        log_k           -2.1037
+	-delta_H	-14.2256	kJ/mol	# Calculated enthalpy of reaction	TbCH3COO+2
+#	Enthalpy of formation:	-286.4 kcal/mol
+        -analytic -1.6817e+001 6.4290e-004 -3.4442e+002 5.0994e+000 2.7304e+005
+#       -Range:  0-300
+
+1.0000 Tb+++ + 1.0000 HCO3-  =  TbCO3+ +1.0000 H+
+        -llnl_gamma           4.0    
+        log_k           -2.4057
+	-delta_H	89.5292	kJ/mol	# Calculated enthalpy of reaction	TbCO3+
+#	Enthalpy of formation:	-310.4 kcal/mol
+        -analytic 2.2347e+002 5.4185e-002 -6.4127e+003 -8.9112e+001 -1.0013e+002
+#       -Range:  0-300
+
+1.0000 Tb+++ + 1.0000 Cl-  =  TbCl++
+        -llnl_gamma           4.5    
+        log_k           +0.2353
+	-delta_H	13.9453	kJ/mol	# Calculated enthalpy of reaction	TbCl+2
+#	Enthalpy of formation:	-203.5 kcal/mol
+        -analytic 7.1095e+001 3.7367e-002 -1.4676e+003 -3.1140e+001 -2.2921e+001
+#       -Range:  0-300
+
+2.0000 Cl- + 1.0000 Tb+++  =  TbCl2+
+        -llnl_gamma           4.0    
+        log_k           -0.0425
+	-delta_H	18.2673	kJ/mol	# Calculated enthalpy of reaction	TbCl2+
+#	Enthalpy of formation:	-242.4 kcal/mol
+        -analytic 2.0699e+002 7.9609e-002 -5.0958e+003 -8.6337e+001 -7.9576e+001
+#       -Range:  0-300
+
+3.0000 Cl- + 1.0000 Tb+++  =  TbCl3
+        -llnl_gamma           3.0    
+        log_k           -0.4669
+	-delta_H	10.0374	kJ/mol	# Calculated enthalpy of reaction	TbCl3
+#	Enthalpy of formation:	-284.3 kcal/mol
+        -analytic 4.0764e+002 1.2809e-001 -1.0704e+004 -1.6583e+002 -1.6715e+002
+#       -Range:  0-300
+
+4.0000 Cl- + 1.0000 Tb+++  =  TbCl4-
+        -llnl_gamma           4.0    
+        log_k           -0.8913
+	-delta_H	-11.5813	kJ/mol	# Calculated enthalpy of reaction	TbCl4-
+#	Enthalpy of formation:	-329.4 kcal/mol
+        -analytic 4.6247e+002 1.2926e-001 -1.2117e+004 -1.8639e+002 -1.8921e+002
+#       -Range:  0-300
+
+1.0000 Tb+++ + 1.0000 F-  =  TbF++
+        -llnl_gamma           4.5    
+        log_k           +4.6619
+	-delta_H	22.8028	kJ/mol	# Calculated enthalpy of reaction	TbF+2
+#	Enthalpy of formation:	-241.6 kcal/mol
+        -analytic 9.2579e+001 4.1327e-002 -2.3647e+003 -3.7293e+001 -3.6927e+001
+#       -Range:  0-300
+
+2.0000 F- + 1.0000 Tb+++  =  TbF2+
+        -llnl_gamma           4.0    
+        log_k           +8.1510
+	-delta_H	12.1336	kJ/mol	# Calculated enthalpy of reaction	TbF2+
+#	Enthalpy of formation:	-324.3 kcal/mol
+        -analytic 2.3100e+002 8.4094e-002 -5.2548e+003 -9.3051e+001 -8.2065e+001
+#       -Range:  0-300
+
+3.0000 F- + 1.0000 Tb+++  =  TbF3
+        -llnl_gamma           3.0    
+        log_k           +10.6872
+	-delta_H	-11.9244	kJ/mol	# Calculated enthalpy of reaction	TbF3
+#	Enthalpy of formation:	-410.2 kcal/mol
+        -analytic 4.3730e+002 1.3479e-001 -1.0128e+004 -1.7489e+002 -1.5817e+002
+#       -Range:  0-300
+
+4.0000 F- + 1.0000 Tb+++  =  TbF4-
+        -llnl_gamma           4.0    
+        log_k           +12.7836
+	-delta_H	-56.0656	kJ/mol	# Calculated enthalpy of reaction	TbF4-
+#	Enthalpy of formation:	-500.9 kcal/mol
+        -analytic 4.8546e+002 1.3511e-001 -1.0189e+004 -1.9347e+002 -1.5913e+002
+#       -Range:  0-300
+
+1.0000 Tb+++ + 1.0000 HPO4-- + 1.0000 H+  =  TbH2PO4++
+        -llnl_gamma           4.5    
+        log_k           +9.3751
+	-delta_H	-17.51	kJ/mol	# Calculated enthalpy of reaction	TbH2PO4+2
+#	Enthalpy of formation:	-479.9 kcal/mol
+        -analytic 1.0042e+002 6.2886e-002 6.0975e+002 -4.5178e+001 9.4847e+000
+#       -Range:  0-300
+
+1.0000 Tb+++ + 1.0000 HCO3-  =  TbHCO3++
+        -llnl_gamma           4.5    
+        log_k           +1.6991
+	-delta_H	-14.6524	kJ/mol	# Calculated enthalpy of reaction	TbHCO3+2
+#	Enthalpy of formation:	-335.3 kcal/mol
+        -analytic 1.7376e+001 2.8365e-002 1.6982e+003 -1.2044e+001 2.6494e+001
+#       -Range:  0-300
+
+1.0000 Tb+++ + 1.0000 HPO4--  =  TbHPO4+
+        -llnl_gamma           4.0    
+        log_k           +5.8000
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	TbHPO4+
+#	Enthalpy of formation:	-0 kcal/mol
+ 
+1.0000 Tb+++ + 1.0000 NO3-  =  TbNO3++
+        -llnl_gamma           4.5    
+        log_k           +0.5080
+	-delta_H	-31.2587	kJ/mol	# Calculated enthalpy of reaction	TbNO3+2
+#	Enthalpy of formation:	-223.8 kcal/mol
+        -analytic 8.7852e+000 2.4868e-002 2.5553e+003 -9.7944e+000 3.9871e+001
+#       -Range:  0-300
+
+1.0000 Tb+++ + 1.0000 H2O  =  TbO+ +2.0000 H+
+        -llnl_gamma           4.0    
+        log_k           -16.1904
+	-delta_H	109.692	kJ/mol	# Calculated enthalpy of reaction	TbO+
+#	Enthalpy of formation:	-209 kcal/mol
+        -analytic 1.7975e+002 2.9563e-002 -1.3407e+004 -6.4573e+001 -2.0926e+002
+#       -Range:  0-300
+
+2.0000 H2O + 1.0000 Tb+++  =  TbO2- +4.0000 H+
+        -llnl_gamma           4.0    
+        log_k           -34.2134
+	-delta_H	278.797	kJ/mol	# Calculated enthalpy of reaction	TbO2-
+#	Enthalpy of formation:	-236.9 kcal/mol
+        -analytic 1.6924e+002 1.1804e-002 -1.9821e+004 -5.6781e+001 -3.0933e+002
+#       -Range:  0-300
+
+2.0000 H2O + 1.0000 Tb+++  =  TbO2H +3.0000 H+
+        -llnl_gamma           3.0    
+        log_k           -25.0508
+	-delta_H	219.802	kJ/mol	# Calculated enthalpy of reaction	TbO2H
+#	Enthalpy of formation:	-251 kcal/mol
+        -analytic 3.2761e+002 4.5225e-002 -2.2652e+004 -1.1727e+002 -3.5356e+002
+#       -Range:  0-300
+
+1.0000 Tb+++ + 1.0000 H2O  =  TbOH++ +1.0000 H+
+        -llnl_gamma           4.5    
+        log_k           -7.8342
+	-delta_H	77.4751	kJ/mol	# Calculated enthalpy of reaction	TbOH+2
+#	Enthalpy of formation:	-216.7 kcal/mol
+        -analytic 5.9574e+001 1.1625e-002 -5.8143e+003 -2.0759e+001 -9.0744e+001
+#       -Range:  0-300
+
+1.0000 Tb+++ + 1.0000 HPO4--  =  TbPO4 +1.0000 H+
+        -llnl_gamma           3.0    
+        log_k           +0.0782
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	TbPO4
+#	Enthalpy of formation:	-0 kcal/mol
+ 
+1.0000 Tb+++ + 1.0000 SO4--  =  TbSO4+
+        -llnl_gamma           4.0    
+        log_k           +3.6430
+	-delta_H	19.6648	kJ/mol	# Calculated enthalpy of reaction	TbSO4+
+#	Enthalpy of formation:	-379.6 kcal/mol
+        -analytic 2.9633e+002 8.5155e-002 -8.6346e+003 -1.1682e+002 -1.3482e+002
+#       -Range:  0-300
+
+2.0000 H2O + 1.0000 TcO++  =  TcO(OH)2 +2.0000 H+
+        -llnl_gamma           3.0    
+        log_k           -3.3221
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	TcO(OH)2
+#	Enthalpy of formation:	-0 kcal/mol
+ 
+1.0000 TcO++ + 1.0000 H2O  =  TcOOH+ +1.0000 H+
+        -llnl_gamma           4.0    
+        log_k           -1.1355
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	TcOOH+
+#	Enthalpy of formation:	-0 kcal/mol
+ 
+2.0000 HPO4-- + 2.0000 H+ + 1.0000 Th++++  =  Th(H2PO4)2++
+        -llnl_gamma           4.5    
+        log_k           +23.2070
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Th(H2PO4)2+2
+#	Enthalpy of formation:	-0 kcal/mol
+ 
+2.0000 HPO4-- + 1.0000 Th++++  =  Th(HPO4)2
+        -llnl_gamma           3.0    
+        log_k           +22.6939
+	-delta_H	-13.644	kJ/mol	# Calculated enthalpy of reaction	Th(HPO4)2
+#	Enthalpy of formation:	-804.691 kcal/mol
+        -analytic 6.5208e+002 2.3099e-001 -1.2990e+004 -2.6457e+002 -2.2082e+002
+#       -Range:  0-200
+
+3.0000 HPO4-- + 1.0000 Th++++  =  Th(HPO4)3--
+        -llnl_gamma           4.0    
+        log_k           +31.1894
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Th(HPO4)3-2
+#	Enthalpy of formation:	-0 kcal/mol
+ 
+2.0000 H2O + 1.0000 Th++++  =  Th(OH)2++ +2.0000 H+
+        -llnl_gamma           4.5    
+        log_k           -7.1068
+	-delta_H	58.668	kJ/mol	# Calculated enthalpy of reaction	Th(OH)2+2
+#	Enthalpy of formation:	-306.412 kcal/mol
+        -analytic -1.1274e+001 3.4195e-003 -3.7553e+002 3.1299e+000 -2.9696e+005
+#       -Range:  0-300
+
+3.0000 H2O + 1.0000 Th++++  =  Th(OH)3+ +3.0000 H+
+        -llnl_gamma           4.0    
+        log_k           -11.8623
+	-delta_H	86.1318	kJ/mol	# Calculated enthalpy of reaction	Th(OH)3+
+#	Enthalpy of formation:	-368.165 kcal/mol
+4.0000 H2O + 1.0000 Th++++  =  Th(OH)4 +4.0000 H+
+        -llnl_gamma           3.0    
+        log_k           -16.0315
+	-delta_H	104.01	kJ/mol	# Calculated enthalpy of reaction	Th(OH)4
+#	Enthalpy of formation:	-432.209 kcal/mol
+        -analytic 2.9534e+001 1.5550e-002 -5.6680e+003 -1.2598e+001 -9.6262e+001
+#       -Range:  0-200
+
+2.0000 SO4-- + 1.0000 Th++++  =  Th(SO4)2
+        -llnl_gamma           3.0    
+        log_k           +9.6170
+	-delta_H	32.2377	kJ/mol	# Calculated enthalpy of reaction	Th(SO4)2
+#	Enthalpy of formation:	-610.895 kcal/mol
+        -analytic 4.6425e+002 1.6769e-001 -1.1195e+004 -1.8875e+002 -1.9027e+002
+#       -Range:  0-200
+
+3.0000 SO4-- + 1.0000 Th++++  =  Th(SO4)3--
+        -llnl_gamma           4.0    
+        log_k           +10.4014
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Th(SO4)3-2
+#	Enthalpy of formation:	-0 kcal/mol
+ 
+4.0000 SO4-- + 1.0000 Th++++  =  Th(SO4)4----
+        -llnl_gamma           4.0    
+        log_k           +8.4003
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Th(SO4)4-4
+#	Enthalpy of formation:	-0 kcal/mol
+ 
+2.0000 Th++++ + 2.0000 H2O  =  Th2(OH)2+6 +2.0000 H+
+        -llnl_gamma           6.0    
+        log_k           -6.4618
+	-delta_H	63.7181	kJ/mol	# Calculated enthalpy of reaction	Th2(OH)2+6
+#	Enthalpy of formation:	-489.005 kcal/mol
+        -analytic 6.8838e+001 -4.1348e-003 -6.4415e+003 -2.1200e+001 -1.0053e+002
+#       -Range:  0-300
+
+8.0000 H2O + 4.0000 Th++++  =  Th4(OH)8+8 +8.0000 H+
+        -llnl_gamma           6.0    
+        log_k           -21.7568
+	-delta_H	245.245	kJ/mol	# Calculated enthalpy of reaction	Th4(OH)8+8
+#	Enthalpy of formation:	-1223.12 kcal/mol
+        -analytic 2.7826e+002 -2.3504e-003 -2.4410e+004 -8.7873e+001 -3.8097e+002
+#       -Range:  0-300
+
+15.0000 H2O + 6.0000 Th++++  =  Th6(OH)15+9 +15.0000 H+
+        -llnl_gamma           6.0    
+        log_k           -37.7027
+	-delta_H	458.248	kJ/mol	# Calculated enthalpy of reaction	Th6(OH)15+9
+#	Enthalpy of formation:	-2018.03 kcal/mol
+        -analytic 5.2516e+002 3.3015e-003 -4.5237e+004 -1.6654e+002 -7.0603e+002
+#       -Range:  0-300
+
+1.0000 Th++++ + 1.0000 Cl-  =  ThCl+++
+        -llnl_gamma           5.0    
+        log_k           +0.9536
+	-delta_H	0.06276	kJ/mol	# Calculated enthalpy of reaction	ThCl+3
+#	Enthalpy of formation:	-223.718 kcal/mol
+        -analytic 9.7430e+001 3.9398e-002 -1.8653e+003 -4.1202e+001 -2.9135e+001
+#       -Range:  0-300
+
+2.0000 Cl- + 1.0000 Th++++  =  ThCl2++
+        -llnl_gamma           4.5    
+        log_k           +0.6758
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	ThCl2+2
+#	Enthalpy of formation:	-0 kcal/mol
+ 
+3.0000 Cl- + 1.0000 Th++++  =  ThCl3+
+        -llnl_gamma           4.0    
+        log_k           +1.4975
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	ThCl3+
+#	Enthalpy of formation:	-0 kcal/mol
+ 
+4.0000 Cl- + 1.0000 Th++++  =  ThCl4
+        -llnl_gamma           3.0    
+        log_k           +1.0731
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	ThCl4
+#	Enthalpy of formation:	-0 kcal/mol
+ 
+1.0000 Th++++ + 1.0000 F-  =  ThF+++
+        -llnl_gamma           5.0    
+        log_k           +7.8725
+	-delta_H	-4.87436	kJ/mol	# Calculated enthalpy of reaction	ThF+3
+#	Enthalpy of formation:	-265.115 kcal/mol
+        -analytic 1.1679e+002 3.9201e-002 -2.2118e+003 -4.5736e+001 -3.4548e+001
+#       -Range:  0-300
+
+2.0000 F- + 1.0000 Th++++  =  ThF2++
+        -llnl_gamma           4.5    
+        log_k           +14.0884
+	-delta_H	-7.77806	kJ/mol	# Calculated enthalpy of reaction	ThF2+2
+#	Enthalpy of formation:	-345.959 kcal/mol
+        -analytic 2.3200e+002 7.9567e-002 -4.4418e+003 -9.1617e+001 -6.9379e+001
+#       -Range:  0-300
+
+3.0000 F- + 1.0000 Th++++  =  ThF3+
+        -llnl_gamma           4.0    
+        log_k           +18.7357
+	-delta_H	-11.7068	kJ/mol	# Calculated enthalpy of reaction	ThF3+
+#	Enthalpy of formation:	-427.048 kcal/mol
+        -analytic 3.4511e+002 1.2149e-001 -6.5065e+003 -1.3770e+002 -1.0163e+002
+#       -Range:  0-300
+
+4.0000 F- + 1.0000 Th++++  =  ThF4
+        -llnl_gamma           3.0    
+        log_k           +22.1515
+	-delta_H	-14.8448	kJ/mol	# Calculated enthalpy of reaction	ThF4
+#	Enthalpy of formation:	-507.948 kcal/mol
+        -analytic 6.1206e+002 2.1878e-001 -1.1938e+004 -2.4857e+002 -2.0294e+002
+#       -Range:  0-200
+
+1.0000 Th++++ + 1.0000 HPO4-- + 1.0000 H+  =  ThH2PO4+++
+        -llnl_gamma           5.0    
+        log_k           +11.7061
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	ThH2PO4+3
+#	Enthalpy of formation:	-0 kcal/mol
+ 
+2.0000 H+ + 1.0000 Th++++ + 1.0000 HPO4--  =  ThH3PO4++++
+        -llnl_gamma           5.5    
+        log_k           +11.1197
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	ThH3PO4+4
+#	Enthalpy of formation:	-0 kcal/mol
+ 
+1.0000 Th++++ + 1.0000 HPO4--  =  ThHPO4++
+        -llnl_gamma           4.5    
+        log_k           +10.6799
+	-delta_H	0.1046	kJ/mol	# Calculated enthalpy of reaction	ThHPO4+2
+#	Enthalpy of formation:	-492.59 kcal/mol
+1.0000 Th++++ + 1.0000 H2O  =  ThOH+++ +1.0000 H+
+        -llnl_gamma           5.0    
+        log_k           -3.8871
+	-delta_H	25.0275	kJ/mol	# Calculated enthalpy of reaction	ThOH+3
+#	Enthalpy of formation:	-1029.83 kJ/mol
+        -analytic 1.0495e+001 5.1532e-003 -8.6396e+002 -4.8420e+000 -9.2609e+004
+#       -Range:  0-300
+
+1.0000 Th++++ + 1.0000 SO4--  =  ThSO4++
+        -llnl_gamma           4.5    
+        log_k           +5.3143
+	-delta_H	16.3511	kJ/mol	# Calculated enthalpy of reaction	ThSO4+2
+#	Enthalpy of formation:	-397.292 kcal/mol
+        -analytic 1.9443e+002 7.5245e-002 -4.5010e+003 -7.9379e+001 -7.0291e+001
+#       -Range:  0-300
+
+2.0000 CH3COOH + 1.0000 Tl+  =  Tl(CH3COO)2- +2.0000 H+
+        -llnl_gamma           4.0    
+        log_k           -10.0129
+	-delta_H	1.2552	kJ/mol	# Calculated enthalpy of reaction	Tl(CH3COO)2-
+#	Enthalpy of formation:	-230.62 kcal/mol
+        -analytic -1.8123e+002 -4.0616e-002 5.0741e+003 6.7216e+001 7.9229e+001
+#       -Range:  0-300
+
+1.0000 Tl+ + 1.0000 CH3COOH  =  TlCH3COO +1.0000 H+
+        -llnl_gamma           3.0    
+        log_k           -4.8672
+	-delta_H	6.15048	kJ/mol	# Calculated enthalpy of reaction	TlCH3COO
+#	Enthalpy of formation:	-113.35 kcal/mol
+        -analytic 9.2977e+000 -3.4368e-003 -2.1748e+003 -3.1454e+000 1.7273e+005
+#       -Range:  0-300
+
+2.0000 CH3COOH + 1.0000 Tm+++  =  Tm(CH3COO)2+ +2.0000 H+
+        -llnl_gamma           4.0    
+        log_k           -4.9844
+	-delta_H	-32.5934	kJ/mol	# Calculated enthalpy of reaction	Tm(CH3COO)2+
+#	Enthalpy of formation:	-408.49 kcal/mol
+        -analytic -2.8983e+001 2.0256e-003 -1.1525e+003 8.2163e+000 6.1820e+005
+#       -Range:  0-300
+
+3.0000 CH3COOH + 1.0000 Tm+++  =  Tm(CH3COO)3 +3.0000 H+
+        -llnl_gamma           3.0    
+        log_k           -8.3783
+	-delta_H	-54.8104	kJ/mol	# Calculated enthalpy of reaction	Tm(CH3COO)3
+#	Enthalpy of formation:	-529.9 kcal/mol
+        -analytic -2.8900e+001 4.9633e-003 -1.6574e+003 6.0186e+000 8.6624e+005
+#       -Range:  0-300
+
+2.0000 HCO3- + 1.0000 Tm+++  =  Tm(CO3)2- +2.0000 H+
+        -llnl_gamma           4.0    
+        log_k           -7.1576
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Tm(CO3)2-
+#	Enthalpy of formation:	-0 kcal/mol
+ 
+2.0000 HPO4-- + 1.0000 Tm+++  =  Tm(HPO4)2-
+        -llnl_gamma           4.0    
+        log_k           +10.1000
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Tm(HPO4)2-
+#	Enthalpy of formation:	-0 kcal/mol
+ 
+2.0000 HPO4-- + 1.0000 Tm+++  =  Tm(PO4)2--- +2.0000 H+
+        -llnl_gamma           4.0    
+        log_k           -3.0437
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Tm(PO4)2-3
+#	Enthalpy of formation:	-0 kcal/mol
+ 
+2.0000 SO4-- + 1.0000 Tm+++  =  Tm(SO4)2-
+        -llnl_gamma           4.0    
+        log_k           +5.1000
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Tm(SO4)2-
+#	Enthalpy of formation:	-0 kcal/mol
+ 
+1.0000 Tm+++ + 1.0000 CH3COOH  =  TmCH3COO++ +1.0000 H+
+        -llnl_gamma           4.5    
+        log_k           -2.1184
+	-delta_H	-16.3176	kJ/mol	# Calculated enthalpy of reaction	TmCH3COO+2
+#	Enthalpy of formation:	-288.5 kcal/mol
+        -analytic -1.6068e+001 1.2043e-003 -6.2777e+002 4.8318e+000 3.3363e+005
+#       -Range:  0-300
+
+1.0000 Tm+++ + 1.0000 HCO3-  =  TmCO3+ +1.0000 H+
+        -llnl_gamma           4.0    
+        log_k           -2.1125
+	-delta_H	86.6004	kJ/mol	# Calculated enthalpy of reaction	TmCO3+
+#	Enthalpy of formation:	-312.7 kcal/mol
+        -analytic 2.3889e+002 5.4733e-002 -6.9382e+003 -9.4581e+001 -1.0833e+002
+#       -Range:  0-300
+
+1.0000 Tm+++ + 1.0000 Cl-  =  TmCl++
+        -llnl_gamma           4.5    
+        log_k           +0.2353
+	-delta_H	13.1085	kJ/mol	# Calculated enthalpy of reaction	TmCl+2
+#	Enthalpy of formation:	-205.3 kcal/mol
+        -analytic 7.4795e+001 3.7655e-002 -1.5701e+003 -3.2531e+001 -2.4523e+001
+#       -Range:  0-300
+
+2.0000 Cl- + 1.0000 Tm+++  =  TmCl2+
+        -llnl_gamma           4.0    
+        log_k           -0.0425
+	-delta_H	15.7569	kJ/mol	# Calculated enthalpy of reaction	TmCl2+
+#	Enthalpy of formation:	-244.6 kcal/mol
+        -analytic 2.0352e+002 7.9173e-002 -4.8574e+003 -8.5202e+001 -7.5855e+001
+#       -Range:  0-300
+
+3.0000 Cl- + 1.0000 Tm+++  =  TmCl3
+        -llnl_gamma           3.0    
+        log_k           -0.4669
+	-delta_H	5.43502	kJ/mol	# Calculated enthalpy of reaction	TmCl3
+#	Enthalpy of formation:	-287 kcal/mol
+        -analytic 3.9793e+002 1.2777e-001 -1.0070e+004 -1.6272e+002 -1.5725e+002
+#       -Range:  0-300
+
+4.0000 Cl- + 1.0000 Tm+++  =  TmCl4-
+        -llnl_gamma           4.0    
+        log_k           -0.8913
+	-delta_H	-20.3677	kJ/mol	# Calculated enthalpy of reaction	TmCl4-
+#	Enthalpy of formation:	-333.1 kcal/mol
+        -analytic 4.3574e+002 1.2655e-001 -1.0713e+004 -1.7716e+002 -1.6730e+002
+#       -Range:  0-300
+
+1.0000 Tm+++ + 1.0000 F-  =  TmF++
+        -llnl_gamma           4.5    
+        log_k           +4.8085
+	-delta_H	23.6396	kJ/mol	# Calculated enthalpy of reaction	TmF+2
+#	Enthalpy of formation:	-243 kcal/mol
+        -analytic 9.7686e+001 4.1890e-002 -2.5909e+003 -3.9059e+001 -4.0457e+001
+#       -Range:  0-300
+
+2.0000 F- + 1.0000 Tm+++  =  TmF2+
+        -llnl_gamma           4.0    
+        log_k           +8.3709
+	-delta_H	12.552	kJ/mol	# Calculated enthalpy of reaction	TmF2+
+#	Enthalpy of formation:	-325.8 kcal/mol
+        -analytic 2.2986e+002 8.4119e-002 -5.2144e+003 -9.2558e+001 -8.1433e+001
+#       -Range:  0-300
+
+3.0000 F- + 1.0000 Tm+++  =  TmF3
+        -llnl_gamma           3.0    
+        log_k           +10.9804
+	-delta_H	-12.7612	kJ/mol	# Calculated enthalpy of reaction	TmF3
+#	Enthalpy of formation:	-412 kcal/mol
+        -analytic 4.2855e+002 1.3445e-001 -9.7045e+003 -1.7177e+002 -1.5156e+002
+#       -Range:  0-300
+
+4.0000 F- + 1.0000 Tm+++  =  TmF4-
+        -llnl_gamma           4.0    
+        log_k           +13.1501
+	-delta_H	-60.668	kJ/mol	# Calculated enthalpy of reaction	TmF4-
+#	Enthalpy of formation:	-503.6 kcal/mol
+        -analytic 4.6559e+002 1.3386e-001 -9.1790e+003 -1.8650e+002 -1.4337e+002
+#       -Range:  0-300
+
+1.0000 Tm+++ + 1.0000 HPO4-- + 1.0000 H+  =  TmH2PO4++
+        -llnl_gamma           4.5    
+        log_k           +9.4484
+	-delta_H	-20.4388	kJ/mol	# Calculated enthalpy of reaction	TmH2PO4+2
+#	Enthalpy of formation:	-482.2 kcal/mol
+        -analytic 1.0360e+002 6.3085e-002 6.0731e+002 -4.6456e+001 9.4456e+000
+#       -Range:  0-300
+
+1.0000 Tm+++ + 1.0000 HCO3-  =  TmHCO3++
+        -llnl_gamma           4.5    
+        log_k           +1.7724
+	-delta_H	5.01243	kJ/mol	# Calculated enthalpy of reaction	TmHCO3+2
+#	Enthalpy of formation:	-332.2 kcal/mol
+        -analytic 3.3102e+001 3.1010e-002 2.9880e+002 -1.6791e+001 4.6524e+000
+#       -Range:  0-300
+
+1.0000 Tm+++ + 1.0000 HPO4--  =  TmHPO4+
+        -llnl_gamma           4.0    
+        log_k           +5.9000
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	TmHPO4+
+#	Enthalpy of formation:	-0 kcal/mol
+ 
+1.0000 Tm+++ + 1.0000 NO3-  =  TmNO3++
+        -llnl_gamma           4.5    
+        log_k           +0.2148
+	-delta_H	-33.7691	kJ/mol	# Calculated enthalpy of reaction	TmNO3+2
+#	Enthalpy of formation:	-226 kcal/mol
+        -analytic 1.1085e+001 2.4898e-002 2.5664e+003 -1.0861e+001 4.0043e+001
+#       -Range:  0-300
+
+1.0000 Tm+++ + 1.0000 H2O  =  TmO+ +2.0000 H+
+        -llnl_gamma           4.0    
+        log_k           -15.8972
+	-delta_H	105.508	kJ/mol	# Calculated enthalpy of reaction	TmO+
+#	Enthalpy of formation:	-211.6 kcal/mol
+        -analytic 1.7572e+002 2.8756e-002 -1.3096e+004 -6.3150e+001 -2.0441e+002
+#       -Range:  0-300
+
+2.0000 H2O + 1.0000 Tm+++  =  TmO2- +4.0000 H+
+        -llnl_gamma           4.0    
+        log_k           -32.6741
+	-delta_H	266.663	kJ/mol	# Calculated enthalpy of reaction	TmO2-
+#	Enthalpy of formation:	-241.4 kcal/mol
+        -analytic 3.3118e+001 -5.2802e-003 -1.1318e+004 -8.4764e+000 -4.6998e+005
+#       -Range:  0-300
+
+2.0000 H2O + 1.0000 Tm+++  =  TmO2H +3.0000 H+
+        -llnl_gamma           3.0    
+        log_k           -24.1712
+	-delta_H	211.853	kJ/mol	# Calculated enthalpy of reaction	TmO2H
+#	Enthalpy of formation:	-254.5 kcal/mol
+        -analytic 3.1648e+002 4.4527e-002 -2.1821e+004 -1.1345e+002 -3.4059e+002
+#       -Range:  0-300
+
+1.0000 Tm+++ + 1.0000 H2O  =  TmOH++ +1.0000 H+
+        -llnl_gamma           4.5    
+        log_k           -7.6876
+	-delta_H	74.5463	kJ/mol	# Calculated enthalpy of reaction	TmOH+2
+#	Enthalpy of formation:	-219 kcal/mol
+        -analytic 5.7572e+001 1.1162e-002 -5.6381e+003 -2.0074e+001 -8.7994e+001
+#       -Range:  0-300
+
+1.0000 Tm+++ + 1.0000 HPO4--  =  TmPO4 +1.0000 H+
+        -llnl_gamma           3.0    
+        log_k           +0.4782
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	TmPO4
+#	Enthalpy of formation:	-0 kcal/mol
+ 
+1.0000 Tm+++ + 1.0000 SO4--  =  TmSO4+
+        -llnl_gamma           4.0    
+        log_k           +3.5697
+	-delta_H	19.9995	kJ/mol	# Calculated enthalpy of reaction	TmSO4+
+#	Enthalpy of formation:	-381.12 kcal/mol
+        -analytic 3.0441e+002 8.6070e-002 -8.9592e+003 -1.1979e+002 -1.3989e+002
+#       -Range:  0-300
+
+4.0000 HCO3- + 1.0000 U++++  =  U(CO3)4---- +4.0000 H+
+        -llnl_gamma           4.0    
+        log_k           -6.2534
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	U(CO3)4-4
+#	Enthalpy of formation:	-0 kcal/mol
+ 
+5.0000 HCO3- + 1.0000 U++++  =  U(CO3)5-6 +5.0000 H+
+        -llnl_gamma           4.0    
+        log_k           -17.7169
+	-delta_H	53.5172	kJ/mol	# Calculated enthalpy of reaction	U(CO3)5-6
+#	Enthalpy of formation:	-3987.35 kJ/mol
+        -analytic 6.3020e+002 1.9391e-001 -1.9238e+004 -2.5912e+002 -3.0038e+002
+#       -Range:  0-300
+
+2.0000 NO3- + 1.0000 U++++  =  U(NO3)2++
+        -llnl_gamma           4.5    
+        log_k           +2.2610
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	U(NO3)2+2
+#	Enthalpy of formation:	-0 kcal/mol
+ 
+4.0000 H2O + 1.0000 U++++  =  U(OH)4 +4.0000 H+
+        -llnl_gamma           3.0    
+        log_k           -4.57
+	-delta_H	78.7553	kJ/mol	# Calculated enthalpy of reaction	U(OH)4
+#	Enthalpy of formation:	-1655.8 kJ/mol
+        -analytic 2.6685e+002 9.8204e-002 -9.4428e+003 -1.0871e+002 -1.6045e+002
+#       -Range:  0-200
+
+2.0000 Thiocyanate- + 1.0000 U++++  =  U(Thiocyanate)2++
+        -llnl_gamma           4.5    
+        log_k           +4.2600
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	U(Thiocyanate)2+2
+#	Enthalpy of formation:	-456.4 kJ/mol
+        -analytic 6.2193e+000 2.7673e-002 2.4326e+003 -7.4158e+000 3.7957e+001
+#       -Range:  0-300
+
+2.0000 SO4-- + 1.0000 U++++  =  U(SO4)2
+        -llnl_gamma           3.0    
+        log_k           +10.3507
+	-delta_H	33.2232	kJ/mol	# Calculated enthalpy of reaction	U(SO4)2
+#	Enthalpy of formation:	-2377.18 kJ/mol
+        -analytic 4.9476e+002 1.7832e-001 -1.1901e+004 -2.0111e+002 -2.0227e+002
+#       -Range:  0-200
+
+1.0000 U++++ + 1.0000 Br-  =  UBr+++
+        -llnl_gamma           5.0    
+        log_k           +1.4240
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	UBr+3
+#	Enthalpy of formation:	-0 kcal/mol
+ 
+1.0000 U++++ + 1.0000 Cl-  =  UCl+++
+        -llnl_gamma           5.0    
+        log_k           +1.7073
+	-delta_H	-18.9993	kJ/mol	# Calculated enthalpy of reaction	UCl+3
+#	Enthalpy of formation:	-777.279 kJ/mol
+        -analytic 9.4418e+001 4.1718e-002 -7.0675e+002 -4.1532e+001 -1.1056e+001
+#       -Range:  0-300
+
+1.0000 U++++ + 1.0000 F-  =  UF+++
+        -llnl_gamma           5.0    
+        log_k           +9.2403
+	-delta_H	-5.6024	kJ/mol	# Calculated enthalpy of reaction	UF+3
+#	Enthalpy of formation:	-932.15 kJ/mol
+        -analytic 1.1828e+002 3.8097e-002 -2.2531e+003 -4.5594e+001 -3.5193e+001
+#       -Range:  0-300
+
+2.0000 F- + 1.0000 U++++  =  UF2++
+        -llnl_gamma           4.5    
+        log_k           +16.1505
+	-delta_H	-3.5048	kJ/mol	# Calculated enthalpy of reaction	UF2+2
+#	Enthalpy of formation:	-1265.4 kJ/mol
+        -analytic 2.3537e+002 7.7064e-002 -4.8455e+003 -9.1296e+001 -7.5679e+001
+#       -Range:  0-300
+
+3.0000 F- + 1.0000 U++++  =  UF3+
+        -llnl_gamma           4.0    
+        log_k           +21.4806
+	-delta_H	0.4938	kJ/mol	# Calculated enthalpy of reaction	UF3+
+#	Enthalpy of formation:	-1596.75 kJ/mol
+        -analytic 3.5097e+002 1.1714e-001 -7.4569e+003 -1.3714e+002 -1.1646e+002
+#       -Range:  0-300
+
+4.0000 F- + 1.0000 U++++  =  UF4
+        -llnl_gamma           3.0    
+        log_k           +25.4408
+	-delta_H	-4.2146	kJ/mol	# Calculated enthalpy of reaction	UF4
+#	Enthalpy of formation:	-1936.81 kJ/mol
+        -analytic 7.8549e+002 2.7922e-001 -1.6213e+004 -3.1881e+002 -2.7559e+002
+#       -Range:  0-200
+
+5.0000 F- + 1.0000 U++++  =  UF5-
+        -llnl_gamma           4.0    
+        log_k           +26.8110
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	UF5-
+#	Enthalpy of formation:	-0 kcal/mol
+ 
+6.0000 F- + 1.0000 U++++  =  UF6--
+        -llnl_gamma           4.0    
+        log_k           +28.8412
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	UF6-2
+#	Enthalpy of formation:	-0 kcal/mol
+ 
+1.0000 U++++ + 1.0000 I-  =  UI+++
+        -llnl_gamma           5.0    
+        log_k           +1.2151
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	UI+3
+#	Enthalpy of formation:	-0 kcal/mol
+ 
+1.0000 U++++ + 1.0000 NO3-  =  UNO3+++
+        -llnl_gamma           5.0    
+        log_k           +1.4506
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	UNO3+3
+#	Enthalpy of formation:	-0 kcal/mol
+ 
+2.0000 HCO3- + 1.0000 UO2++  =  UO2(CO3)2-- +2.0000 H+
+        -llnl_gamma           4.0    
+        log_k           -3.7467
+	-delta_H	47.9065	kJ/mol	# Calculated enthalpy of reaction	UO2(CO3)2-2
+#	Enthalpy of formation:	-2350.96 kJ/mol
+        -analytic 2.6569e+002 8.1552e-002 -9.0918e+003 -1.0638e+002 -1.4195e+002
+#       -Range:  0-300
+
+3.0000 HCO3- + 1.0000 UO2+  =  UO2(CO3)3-5 +3.0000 H+
+        -llnl_gamma           4.0    
+        log_k           -23.6241
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	UO2(CO3)3-5
+#	Enthalpy of formation:	-0 kcal/mol
+ 
+3.0000 HCO3- + 1.0000 UO2++  =  UO2(CO3)3---- +3.0000 H+
+        -llnl_gamma           4.0    
+        log_k           -9.4302
+	-delta_H	4.9107	kJ/mol	# Calculated enthalpy of reaction	UO2(CO3)3-4
+#	Enthalpy of formation:	-3083.89 kJ/mol
+        -analytic 3.7918e+002 1.1789e-001 -1.0233e+004 -1.5738e+002 -1.5978e+002
+#       -Range:  0-300
+
+3.0000 H+ + 2.0000 HPO4-- + 1.0000 UO2++  =  UO2(H2PO4)(H3PO4)+
+        -llnl_gamma           4.0    
+        log_k           +22.7537
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	UO2(H2PO4)(H3PO4)+
+#	Enthalpy of formation:	-0 kcal/mol
+ 
+2.0000 HPO4-- + 2.0000 H+ + 1.0000 UO2++  =  UO2(H2PO4)2
+        -llnl_gamma           3.0    
+        log_k           +21.7437
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	UO2(H2PO4)2
+#	Enthalpy of formation:	-0 kcal/mol
+ 
+2.0000 IO3- + 1.0000 UO2++  =  UO2(IO3)2
+        -llnl_gamma           3.0    
+        log_k           +2.9969
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	UO2(IO3)2
+#	Enthalpy of formation:	-0 kcal/mol
+ 
+2.0000 N3- + 1.0000 UO2++  =  UO2(N3)2
+        -llnl_gamma           3.0    
+        log_k           +4.3301
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	UO2(N3)2
+#	Enthalpy of formation:	-0 kcal/mol
+ 
+3.0000 N3- + 1.0000 UO2++  =  UO2(N3)3-
+        -llnl_gamma           4.0    
+        log_k           +5.7401
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	UO2(N3)3-
+#	Enthalpy of formation:	-0 kcal/mol
+ 
+4.0000 N3- + 1.0000 UO2++  =  UO2(N3)4--
+        -llnl_gamma           4.0    
+        log_k           +4.9200
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	UO2(N3)4-2
+#	Enthalpy of formation:	-0 kcal/mol
+ 
+2.0000 H2O + 1.0000 UO2++  =  UO2(OH)2 +2.0000 H+
+        -llnl_gamma           3.0    
+        log_k           -10.3146
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	UO2(OH)2
+#	Enthalpy of formation:	-0 kcal/mol
+ 
+3.0000 H2O + 1.0000 UO2++  =  UO2(OH)3- +3.0000 H+
+        -llnl_gamma           4.0    
+        log_k           -19.2218
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	UO2(OH)3-
+#	Enthalpy of formation:	-0 kcal/mol
+ 
+4.0000 H2O + 1.0000 UO2++  =  UO2(OH)4-- +4.0000 H+
+        -llnl_gamma           4.0    
+        log_k           -33.0291
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	UO2(OH)4-2
+#	Enthalpy of formation:	-0 kcal/mol
+ 
+2.0000 Thiocyanate- + 1.0000 UO2++  =  UO2(Thiocyanate)2
+        -llnl_gamma           3.0    
+        log_k           +1.2401
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	UO2(Thiocyanate)2
+#	Enthalpy of formation:	-857.3 kJ/mol
+        -analytic 9.4216e+001 3.2840e-002 -2.4849e+003 -3.8162e+001 -4.2231e+001
+#       -Range:  0-200
+
+3.0000 Thiocyanate- + 1.0000 UO2++  =  UO2(Thiocyanate)3-
+        -llnl_gamma           4.0    
+        log_k           +2.1001
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	UO2(Thiocyanate)3-
+#	Enthalpy of formation:	-783.8 kJ/mol
+        -analytic 1.6622e+001 2.2714e-002 4.9707e+002 -9.2785e+000 7.7512e+000
+#       -Range:  0-300
+
+2.0000 SO3-- + 1.0000 UO2++  =  UO2(SO3)2--
+        -llnl_gamma           4.0    
+        log_k           +7.9101
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	UO2(SO3)2-2
+#	Enthalpy of formation:	-0 kcal/mol
+ 
+2.0000 SO4-- + 1.0000 UO2++  =  UO2(SO4)2--
+        -llnl_gamma           4.0    
+        log_k           +3.9806
+	-delta_H	35.6242	kJ/mol	# Calculated enthalpy of reaction	UO2(SO4)2-2
+#	Enthalpy of formation:	-2802.58 kJ/mol
+        -analytic 3.9907e+002 1.3536e-001 -1.0813e+004 -1.6130e+002 -1.6884e+002
+#       -Range:  0-300
+
+1.0000 UO2++ + 1.0000 Br-  =  UO2Br+
+        -llnl_gamma           4.0    
+        log_k           +0.1840
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	UO2Br+
+#	Enthalpy of formation:	-0 kcal/mol
+ 
+1.0000 UO2++ + 1.0000 BrO3-  =  UO2BrO3+
+        -llnl_gamma           4.0    
+        log_k           +0.5510
+	-delta_H	0.46952	kJ/mol	# Calculated enthalpy of reaction	UO2BrO3+
+#	Enthalpy of formation:	-1085.6 kJ/mol
+        -analytic 8.2618e+001 2.6921e-002 -2.0144e+003 -3.3673e+001 -3.1457e+001
+#       -Range:  0-300
+
+1.0000 UO2++ + 1.0000 HCO3-  =  UO2CO3 +1.0000 H+
+        -llnl_gamma           3.0    
+        log_k           -0.6634
+	-delta_H	19.7032	kJ/mol	# Calculated enthalpy of reaction	UO2CO3
+#	Enthalpy of formation:	-1689.23 kJ/mol
+        -analytic 7.3898e+001 2.8127e-002 -2.4347e+003 -3.0217e+001 -4.1371e+001
+#       -Range:  0-200
+
+1.0000 UO2++ + 1.0000 Cl-  =  UO2Cl+
+        -llnl_gamma           4.0    
+        log_k           +0.1572
+	-delta_H	8.00167	kJ/mol	# Calculated enthalpy of reaction	UO2Cl+
+#	Enthalpy of formation:	-1178.08 kJ/mol
+        -analytic 9.8139e+001 3.8869e-002 -2.3178e+003 -4.1133e+001 -3.6196e+001
+#       -Range:  0-300
+
+2.0000 Cl- + 1.0000 UO2++  =  UO2Cl2
+        -llnl_gamma           3.0    
+        log_k           -1.1253
+	-delta_H	15.0013	kJ/mol	# Calculated enthalpy of reaction	UO2Cl2
+#	Enthalpy of formation:	-1338.16 kJ/mol
+        -analytic 3.4087e+001 1.3840e-002 -1.3664e+003 -1.4043e+001 -2.3216e+001
+#       -Range:  0-200
+
+1.0000 UO2++ + 1.0000 ClO3-  =  UO2ClO3+
+        -llnl_gamma           4.0    
+        log_k           +0.4919
+	-delta_H	-3.9266	kJ/mol	# Calculated enthalpy of reaction	UO2ClO3+
+#	Enthalpy of formation:	-1126.9 kJ/mol
+        -analytic 9.6263e+001 2.8926e-002 -2.3068e+003 -3.9057e+001 -3.6025e+001
+#       -Range:  0-300
+
+1.0000 UO2++ + 1.0000 F-  =  UO2F+
+        -llnl_gamma           4.0    
+        log_k           +5.0502
+	-delta_H	1.6976	kJ/mol	# Calculated enthalpy of reaction	UO2F+
+#	Enthalpy of formation:	-1352.65 kJ/mol
+        -analytic 1.1476e+002 4.0682e-002 -2.4467e+003 -4.5914e+001 -3.8212e+001
+#       -Range:  0-300
+
+2.0000 F- + 1.0000 UO2++  =  UO2F2
+        -llnl_gamma           3.0    
+        log_k           +8.5403
+	-delta_H	2.0962	kJ/mol	# Calculated enthalpy of reaction	UO2F2
+#	Enthalpy of formation:	-1687.6 kJ/mol
+        -analytic 2.7673e+002 9.9190e-002 -5.8371e+003 -1.1242e+002 -9.9219e+001
+#       -Range:  0-200
+
+3.0000 F- + 1.0000 UO2++  =  UO2F3-
+        -llnl_gamma           4.0    
+        log_k           +10.7806
+	-delta_H	2.3428	kJ/mol	# Calculated enthalpy of reaction	UO2F3-
+#	Enthalpy of formation:	-2022.7 kJ/mol
+        -analytic 3.3383e+002 9.2160e-002 -8.7975e+003 -1.2972e+002 -1.3738e+002
+#       -Range:  0-300
+
+4.0000 F- + 1.0000 UO2++  =  UO2F4--
+        -llnl_gamma           4.0    
+        log_k           +11.5407
+	-delta_H	0.2814	kJ/mol	# Calculated enthalpy of reaction	UO2F4-2
+#	Enthalpy of formation:	-2360.11 kJ/mol
+        -analytic 4.4324e+002 1.3808e-001 -1.0705e+004 -1.7657e+002 -1.6718e+002
+#       -Range:  0-300
+
+1.0000 UO2++ + 1.0000 HPO4-- + 1.0000 H+  =  UO2H2PO4+
+        -llnl_gamma           4.0    
+        log_k           +11.6719
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	UO2H2PO4+
+#	Enthalpy of formation:	-0 kcal/mol
+ 
+2.0000 H+ + 1.0000 UO2++ + 1.0000 HPO4--  =  UO2H3PO4++
+        -llnl_gamma           4.5    
+        log_k           +11.3119
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	UO2H3PO4+2
+#	Enthalpy of formation:	-0 kcal/mol
+ 
+1.0000 UO2++ + 1.0000 HPO4--  =  UO2HPO4
+        -llnl_gamma           3.0    
+        log_k           +8.4398
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	UO2HPO4
+#	Enthalpy of formation:	-0 kcal/mol
+ 
+1.0000 UO2++ + 1.0000 IO3-  =  UO2IO3+
+        -llnl_gamma           4.0    
+        log_k           +1.7036
+	-delta_H	11.4336	kJ/mol	# Calculated enthalpy of reaction	UO2IO3+
+#	Enthalpy of formation:	-1228.9 kJ/mol
+        -analytic 1.0428e+002 2.9620e-002 -3.2441e+003 -4.0618e+001 -5.0651e+001
+#       -Range:  0-300
+
+1.0000 UO2++ + 1.0000 N3-  =  UO2N3+
+        -llnl_gamma           4.0    
+        log_k           +2.5799
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	UO2N3+
+#	Enthalpy of formation:	-0 kcal/mol
+ 
+1.0000 UO2++ + 1.0000 NO3-  =  UO2NO3+
+        -llnl_gamma           4.0    
+        log_k           +0.2805
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	UO2NO3+
+#	Enthalpy of formation:	-0 kcal/mol
+ 
+1.0000 UO2++ + 1.0000 H2O  =  UO2OH+ +1.0000 H+
+        -llnl_gamma           4.0    
+        log_k           -5.2073
+	-delta_H	43.1813	kJ/mol	# Calculated enthalpy of reaction	UO2OH+
+#	Enthalpy of formation:	-1261.66 kJ/mol
+        -analytic 3.4387e+001 6.0811e-003 -3.3068e+003 -1.2252e+001 -5.1609e+001
+#       -Range:  0-300
+
+1.0000 UO2++ + 1.0000 HPO4--  =  UO2PO4- +1.0000 H+
+        -llnl_gamma           4.0    
+        log_k           +2.0798
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	UO2PO4-
+#	Enthalpy of formation:	-0 kcal/mol
+ 
+#2.0000 SO3-- + 2.0000 H+ + 1.0000 UO2++  =  UO2S2O3 +1.0000 H2O +1.0000 O2
+#S2O3--  + O2  + H2O = 2.0000 H+  + 2.0000 SO3--   log_k          40.2906
+S2O3-- + UO2++ = UO2S2O3 
+        -llnl_gamma           3.0    
+#        log_k           -38.0666
+	log_k 2.224
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	UO2S2O3
+#	Enthalpy of formation:	-0 kcal/mol
+ 
+1.0000 UO2++ + 1.0000 Thiocyanate-  =  UO2Thiocyanate+
+        -llnl_gamma           4.0    
+        log_k           +1.4000
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	UO2Thiocyanate+
+#	Enthalpy of formation:	-939.38 kJ/mol
+        -analytic 4.7033e+000 1.2562e-002 4.9095e+002 -3.5097e+000 7.6593e+000
+#       -Range:  0-300
+
+1.0000 UO2++ + 1.0000 SO3--  =  UO2SO3
+        -llnl_gamma           3.0    
+        log_k           +6.7532
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	UO2SO3
+#	Enthalpy of formation:	-0 kcal/mol
+ 
+1.0000 UO2++ + 1.0000 SO4--  =  UO2SO4
+        -llnl_gamma           3.0    
+        log_k           +3.0703
+	-delta_H	19.7626	kJ/mol	# Calculated enthalpy of reaction	UO2SO4
+#	Enthalpy of formation:	-1908.84 kJ/mol
+        -analytic 1.9514e+002 7.0951e-002 -4.9949e+003 -7.9394e+001 -8.4888e+001
+#       -Range:  0-200
+
+1.0000 U++++ + 1.0000 H2O  =  UOH+++ +1.0000 H+
+        -llnl_gamma           5.0    
+        log_k           -0.5472
+	-delta_H	46.9183	kJ/mol	# Calculated enthalpy of reaction	UOH+3
+#	Enthalpy of formation:	-830.12 kJ/mol
+        -analytic 4.0793e+001 1.3563e-003 -3.8441e+003 -1.1659e+001 -5.9996e+001
+#       -Range:  0-300
+
+1.0000 U++++ + 1.0000 Thiocyanate-  =  UThiocyanate+++
+        -llnl_gamma           5.0    
+        log_k           +2.9700
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	UThiocyanate+3
+#	Enthalpy of formation:	-541.8 kJ/mol
+        -analytic 4.0286e-001 1.5909e-002 2.3026e+003 -3.9973e+000 3.5929e+001
+#       -Range:  0-300
+
+1.0000 U++++ + 1.0000 SO4--  =  USO4++
+        -llnl_gamma           4.5    
+        log_k           +6.5003
+	-delta_H	8.2616	kJ/mol	# Calculated enthalpy of reaction	USO4+2
+#	Enthalpy of formation:	-1492.54 kJ/mol
+        -analytic 1.9418e+002 7.5458e-002 -4.0646e+003 -7.9416e+001 -6.3482e+001
+#       -Range:  0-300
+
+2.0000 H2O + 1.0000 V+++  =  V(OH)2+ +2.0000 H+
+        -llnl_gamma           4.0    
+        log_k           -5.9193
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	V(OH)2+
+#	Enthalpy of formation:	-0 kcal/mol
+ 
+2.0000 V+++ + 2.0000 H2O  =  V2(OH)2++++ +2.0000 H+
+        -llnl_gamma           5.5    
+        log_k           -3.8
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	V2(OH)2+4
+#	Enthalpy of formation:	-0 kcal/mol
+ 
+2.0000 H2O + 1.0000 VO2+  =  VO(OH)3 +1.0000 H+
+        -llnl_gamma           3.0    
+        log_k           -3.3
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	VO(OH)3
+#	Enthalpy of formation:	-0 kcal/mol
+ 
+2.0000 HPO4-- + 1.0000 VO2+  =  VO2(HPO4)2---
+        -llnl_gamma           4.0    
+        log_k           +8.6000
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	VO2(HPO4)2-3
+#	Enthalpy of formation:	-0 kcal/mol
+ 
+2.0000 H2O + 1.0000 VO2+  =  VO2(OH)2- +2.0000 H+
+        -llnl_gamma           4.0    
+        log_k           -7.3
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	VO2(OH)2-
+#	Enthalpy of formation:	-0 kcal/mol
+ 
+1.0000 VO2+ + 1.0000 F-  =  VO2F
+        -llnl_gamma           3.0    
+        log_k           +3.3500
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	VO2F
+#	Enthalpy of formation:	-0 kcal/mol
+ 
+2.0000 F- + 1.0000 VO2+  =  VO2F2-
+        -llnl_gamma           4.0    
+        log_k           +5.8100
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	VO2F2-
+#	Enthalpy of formation:	-0 kcal/mol
+ 
+1.0000 VO2+ + 1.0000 HPO4-- + 1.0000 H+  =  VO2H2PO4
+        -llnl_gamma           3.0    
+        log_k           +1.6800
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	VO2H2PO4
+#	Enthalpy of formation:	-0 kcal/mol
+ 
+1.0000 VO2+ + 1.0000 HPO4--  =  VO2HPO4-
+        -llnl_gamma           4.0    
+        log_k           +5.8300
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	VO2HPO4-
+#	Enthalpy of formation:	-0 kcal/mol
+ 
+1.0000 VO2+ + 1.0000 SO4--  =  VO2SO4-
+        -llnl_gamma           4.0    
+        log_k           +1.5800
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	VO2SO4-
+#	Enthalpy of formation:	-0 kcal/mol
+ 
+1.0000 VO4--- + 1.0000 H+  =  VO3OH--
+        -llnl_gamma           4.0    
+        log_k           +14.2600
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	VO3OH-2
+#	Enthalpy of formation:	-0 kcal/mol
+ 
+1.0000 VO++ + 1.0000 F-  =  VOF+
+        -llnl_gamma           4.0    
+        log_k           +4.0000
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	VOF+
+#	Enthalpy of formation:	-0 kcal/mol
+ 
+2.0000 F- + 1.0000 VO++  =  VOF2
+        -llnl_gamma           3.0    
+        log_k           +6.7800
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	VOF2
+#	Enthalpy of formation:	-0 kcal/mol
+ 
+1.0000 V+++ + 1.0000 H2O  =  VOH++ +1.0000 H+
+        -llnl_gamma           4.5    
+        log_k           -2.26
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	VOH+2
+#	Enthalpy of formation:	-0 kcal/mol
+ 
+1.0000 VO++ + 1.0000 H2O  =  VOOH+ +1.0000 H+
+        -llnl_gamma           4.0    
+        log_k           -5.67
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	VOOH+
+#	Enthalpy of formation:	-0 kcal/mol
+ 
+1.0000 VO++ + 1.0000 SO4--  =  VOSO4
+        -llnl_gamma           3.0    
+        log_k           +2.4800
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	VOSO4
+#	Enthalpy of formation:	-0 kcal/mol
+ 
+1.0000 V+++ + 1.0000 SO4--  =  VSO4+
+        -llnl_gamma           4.0    
+        log_k           +3.3300
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	VSO4+
+#	Enthalpy of formation:	-0 kcal/mol
+ 
+2.0000 CH3COOH + 1.0000 Y+++  =  Y(CH3COO)2+ +2.0000 H+
+        -llnl_gamma           4.0    
+        log_k           -4.9844
+	-delta_H	-34.8109	kJ/mol	# Calculated enthalpy of reaction	Y(CH3COO)2+
+#	Enthalpy of formation:	-411.42 kcal/mol
+        -analytic -3.3011e+001 6.1979e-004 -7.7468e+002 9.6380e+000 5.8814e+005
+#       -Range:  0-300
+
+3.0000 CH3COOH + 1.0000 Y+++  =  Y(CH3COO)3 +3.0000 H+
+        -llnl_gamma           3.0    
+        log_k           -8.3783
+	-delta_H	-58.4505	kJ/mol	# Calculated enthalpy of reaction	Y(CH3COO)3
+#	Enthalpy of formation:	-533.17 kcal/mol
+        -analytic -3.0086e+001 4.0213e-003 -1.1444e+003 6.1794e+000 8.0827e+005
+#       -Range:  0-300
+
+2.0000 HCO3- + 1.0000 Y+++  =  Y(CO3)2- +2.0000 H+
+        -llnl_gamma           4.0    
+        log_k           -7.3576
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Y(CO3)2-
+#	Enthalpy of formation:	-0 kcal/mol
+ 
+2.0000 HPO4-- + 1.0000 Y+++  =  Y(HPO4)2-
+        -llnl_gamma           4.0    
+        log_k           +9.9000
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Y(HPO4)2-
+#	Enthalpy of formation:	-0 kcal/mol
+ 
+2.0000 H2O + 1.0000 Y+++  =  Y(OH)2+ +2.0000 H+
+        -llnl_gamma           4.0    
+        log_k           -16.3902
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Y(OH)2+
+#	Enthalpy of formation:	-0 kcal/mol
+ 
+3.0000 H2O + 1.0000 Y+++  =  Y(OH)3 +3.0000 H+
+        -llnl_gamma           3.0    
+        log_k           -25.9852
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Y(OH)3
+#	Enthalpy of formation:	-0 kcal/mol
+ 
+4.0000 H2O + 1.0000 Y+++  =  Y(OH)4- +4.0000 H+
+        -llnl_gamma           4.0    
+        log_k           -36.4803
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Y(OH)4-
+#	Enthalpy of formation:	-0 kcal/mol
+ 
+2.0000 HPO4-- + 1.0000 Y+++  =  Y(PO4)2--- +2.0000 H+
+        -llnl_gamma           4.0    
+        log_k           -3.2437
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Y(PO4)2-3
+#	Enthalpy of formation:	-0 kcal/mol
+ 
+2.0000 SO4-- + 1.0000 Y+++  =  Y(SO4)2-
+        -llnl_gamma           4.0    
+        log_k           +4.9000
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Y(SO4)2-
+#	Enthalpy of formation:	-0 kcal/mol
+ 
+2.0000 Y+++ + 2.0000 H2O  =  Y2(OH)2++++ +2.0000 H+
+        -llnl_gamma           5.5    
+        log_k           -14.1902
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Y2(OH)2+4
+#	Enthalpy of formation:	-0 kcal/mol
+ 
+1.0000 Y+++ + 1.0000 CH3COOH  =  YCH3COO++ +1.0000 H+
+        -llnl_gamma           4.5    
+        log_k           -2.1184
+	-delta_H	-17.2799	kJ/mol	# Calculated enthalpy of reaction	YCH3COO+2
+#	Enthalpy of formation:	-291.13 kcal/mol
+        -analytic -1.2080e+001 1.2015e-003 -8.4186e+002 3.4522e+000 3.4647e+005
+#       -Range:  0-300
+
+1.0000 Y+++ + 1.0000 HCO3-  =  YCO3+ +1.0000 H+
+        -llnl_gamma           4.0    
+        log_k           -2.2788
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	YCO3+
+#	Enthalpy of formation:	-0 kcal/mol
+ 
+1.0000 Y+++ + 1.0000 Cl-  =  YCl++
+        -llnl_gamma           4.5    
+        log_k           +0.3000
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	YCl+2
+#	Enthalpy of formation:	-0 kcal/mol
+ 
+1.0000 Y+++ + 1.0000 F-  =  YF++
+        -llnl_gamma           4.5    
+        log_k           +4.3000
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	YF+2
+#	Enthalpy of formation:	-0 kcal/mol
+ 
+2.0000 F- + 1.0000 Y+++  =  YF2+
+        -llnl_gamma           4.0    
+        log_k           +7.8000
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	YF2+
+#	Enthalpy of formation:	-0 kcal/mol
+ 
+3.0000 F- + 1.0000 Y+++  =  YF3
+        -llnl_gamma           3.0    
+        log_k           +11.2000
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	YF3
+#	Enthalpy of formation:	-0 kcal/mol
+ 
+1.0000 Y+++ + 1.0000 HPO4-- + 1.0000 H+  =  YH2PO4++
+        -llnl_gamma           4.5    
+        log_k           +9.6054
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	YH2PO4+2
+#	Enthalpy of formation:	-0 kcal/mol
+ 
+1.0000 Y+++ + 1.0000 HCO3-  =  YHCO3++
+        -llnl_gamma           4.5    
+        log_k           +2.3000
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	YHCO3+2
+#	Enthalpy of formation:	-0 kcal/mol
+ 
+1.0000 Y+++ + 1.0000 HPO4--  =  YHPO4+
+        -llnl_gamma           4.0    
+        log_k           +5.9000
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	YHPO4+
+#	Enthalpy of formation:	-0 kcal/mol
+ 
+1.0000 Y+++ + 1.0000 NO3-  =  YNO3++
+        -llnl_gamma           4.5    
+        log_k           +0.4000
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	YNO3+2
+#	Enthalpy of formation:	-0 kcal/mol
+ 
+1.0000 Y+++ + 1.0000 H2O  =  YOH++ +1.0000 H+
+        -llnl_gamma           4.5    
+        log_k           -7.6951
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	YOH+2
+#	Enthalpy of formation:	-0 kcal/mol
+ 
+1.0000 Y+++ + 1.0000 HPO4--  =  YPO4 +1.0000 H+
+        -llnl_gamma           3.0    
+        log_k           +0.2782
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	YPO4
+#	Enthalpy of formation:	-0 kcal/mol
+ 
+1.0000 Y+++ + 1.0000 SO4--  =  YSO4+
+        -llnl_gamma           4.0    
+        log_k           +3.4000
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	YSO4+
+#	Enthalpy of formation:	-0 kcal/mol
+ 
+2.0000 CH3COOH + 1.0000 Yb+++  =  Yb(CH3COO)2+ +2.0000 H+
+        -llnl_gamma           4.0    
+        log_k           -5.131
+	-delta_H	-30.334	kJ/mol	# Calculated enthalpy of reaction	Yb(CH3COO)2+
+#	Enthalpy of formation:	-399.75 kcal/mol
+        -analytic -3.4286e+001 9.4069e-004 -6.5120e+002 1.0071e+001 5.4773e+005
+#       -Range:  0-300
+
+3.0000 CH3COOH + 1.0000 Yb+++  =  Yb(CH3COO)3 +3.0000 H+
+        -llnl_gamma           3.0    
+        log_k           -8.5688
+	-delta_H	-51.4214	kJ/mol	# Calculated enthalpy of reaction	Yb(CH3COO)3
+#	Enthalpy of formation:	-520.89 kcal/mol
+        -analytic -6.2211e+001 -6.1589e-004 5.9577e+002 1.7954e+001 6.6116e+005
+#       -Range:  0-300
+
+2.0000 HCO3- + 1.0000 Yb+++  =  Yb(CO3)2- +2.0000 H+
+        -llnl_gamma           4.0    
+        log_k           -7.0576
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Yb(CO3)2-
+#	Enthalpy of formation:	-0 kcal/mol
+ 
+2.0000 HPO4-- + 1.0000 Yb+++  =  Yb(HPO4)2-
+        -llnl_gamma           4.0    
+        log_k           +10.2000
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Yb(HPO4)2-
+#	Enthalpy of formation:	-0 kcal/mol
+ 
+# Redundant with YbO2-
+#4.0000 H2O + 1.0000 Yb+++  =  Yb(OH)4- +4.0000 H+
+#        -llnl_gamma           4.0    
+#        log_k           -32.6803
+#	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Yb(OH)4-
+##	Enthalpy of formation:	-0 kcal/mol
+ 
+2.0000 HPO4-- + 1.0000 Yb+++  =  Yb(PO4)2--- +2.0000 H+
+        -llnl_gamma           4.0    
+        log_k           -2.7437
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Yb(PO4)2-3
+#	Enthalpy of formation:	-0 kcal/mol
+ 
+2.0000 SO4-- + 1.0000 Yb+++  =  Yb(SO4)2-
+        -llnl_gamma           4.0    
+        log_k           +5.1000
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Yb(SO4)2-
+#	Enthalpy of formation:	-0 kcal/mol
+ 
+1.0000 Yb+++ + 1.0000 CH3COOH  =  YbCH3COO++ +1.0000 H+
+        -llnl_gamma           4.5    
+        log_k           -2.199
+	-delta_H	-15.2298	kJ/mol	# Calculated enthalpy of reaction	YbCH3COO+2
+#	Enthalpy of formation:	-280.04 kcal/mol
+        -analytic -8.5003e+000 2.2459e-003 -9.6434e+002 2.0630e+000 3.3550e+005
+#       -Range:  0-300
+
+1.0000 Yb+++ + 1.0000 HCO3-  =  YbCO3+ +1.0000 H+
+        -llnl_gamma           4.0    
+        log_k           -2.0392
+	-delta_H	82.8348	kJ/mol	# Calculated enthalpy of reaction	YbCO3+
+#	Enthalpy of formation:	-305.4 kcal/mol
+        -analytic 2.3533e+002 5.4436e-002 -6.7871e+003 -9.3280e+001 -1.0598e+002
+#       -Range:  0-300
+
+1.0000 Yb+++ + 1.0000 Cl-  =  YbCl++
+        -llnl_gamma           4.5    
+        log_k           +0.1620
+	-delta_H	13.9453	kJ/mol	# Calculated enthalpy of reaction	YbCl+2
+#	Enthalpy of formation:	-196.9 kcal/mol
+        -analytic 8.0452e+001 3.8343e-002 -1.8176e+003 -3.4594e+001 -2.8386e+001
+#       -Range:  0-300
+
+2.0000 Cl- + 1.0000 Yb+++  =  YbCl2+
+        -llnl_gamma           4.0    
+        log_k           -0.2624
+	-delta_H	17.4305	kJ/mol	# Calculated enthalpy of reaction	YbCl2+
+#	Enthalpy of formation:	-236 kcal/mol
+        -analytic 2.1708e+002 8.0550e-002 -5.4744e+003 -9.0101e+001 -8.5487e+001
+#       -Range:  0-300
+
+3.0000 Cl- + 1.0000 Yb+++  =  YbCl3
+        -llnl_gamma           3.0    
+        log_k           -0.7601
+	-delta_H	8.36382	kJ/mol	# Calculated enthalpy of reaction	YbCl3
+#	Enthalpy of formation:	-278.1 kcal/mol
+        -analytic 4.0887e+002 1.2992e-001 -1.0578e+004 -1.6684e+002 -1.6518e+002
+#       -Range:  0-300
+
+4.0000 Cl- + 1.0000 Yb+++  =  YbCl4-
+        -llnl_gamma           4.0    
+        log_k           -1.1845
+	-delta_H	-15.7653	kJ/mol	# Calculated enthalpy of reaction	YbCl4-
+#	Enthalpy of formation:	-323.8 kcal/mol
+        -analytic 4.7560e+002 1.3032e-001 -1.2452e+004 -1.9149e+002 -1.9444e+002
+#       -Range:  0-300
+
+1.0000 Yb+++ + 1.0000 F-  =  YbF++
+        -llnl_gamma           4.5    
+        log_k           +4.8085
+	-delta_H	23.2212	kJ/mol	# Calculated enthalpy of reaction	YbF+2
+#	Enthalpy of formation:	-234.9 kcal/mol
+        -analytic 1.0291e+002 4.2493e-002 -2.7637e+003 -4.1008e+001 -4.3156e+001
+#       -Range:  0-300
+
+2.0000 F- + 1.0000 Yb+++  =  YbF2+
+        -llnl_gamma           4.0    
+        log_k           +8.3709
+	-delta_H	12.1336	kJ/mol	# Calculated enthalpy of reaction	YbF2+
+#	Enthalpy of formation:	-317.7 kcal/mol
+        -analytic 2.4281e+002 8.5385e-002 -5.6900e+003 -9.7299e+001 -8.8859e+001
+#       -Range:  0-300
+
+3.0000 F- + 1.0000 Yb+++  =  YbF3
+        -llnl_gamma           3.0    
+        log_k           +11.0537
+	-delta_H	-13.1796	kJ/mol	# Calculated enthalpy of reaction	YbF3
+#	Enthalpy of formation:	-403.9 kcal/mol
+        -analytic 4.5227e+002 1.3659e-001 -1.0595e+004 -1.8038e+002 -1.6546e+002
+#       -Range:  0-300
+
+4.0000 F- + 1.0000 Yb+++  =  YbF4-
+        -llnl_gamma           4.0    
+        log_k           +13.2234
+	-delta_H	-60.2496	kJ/mol	# Calculated enthalpy of reaction	YbF4-
+#	Enthalpy of formation:	-495.3 kcal/mol
+        -analytic 5.0369e+002 1.3726e-001 -1.0671e+004 -2.0026e+002 -1.6666e+002
+#       -Range:  0-300
+
+1.0000 Yb+++ + 1.0000 HPO4-- + 1.0000 H+  =  YbH2PO4++
+        -llnl_gamma           4.5    
+        log_k           +9.5217
+	-delta_H	-20.0204	kJ/mol	# Calculated enthalpy of reaction	YbH2PO4+2
+#	Enthalpy of formation:	-473.9 kcal/mol
+        -analytic 1.0919e+002 6.3749e-002 3.8909e+002 -4.8469e+001 6.0389e+000
+#       -Range:  0-300
+
+1.0000 Yb+++ + 1.0000 HCO3-  =  YbHCO3++
+        -llnl_gamma           4.5    
+        log_k           +1.8398
+	-delta_H	5.43083	kJ/mol	# Calculated enthalpy of reaction	YbHCO3+2
+#	Enthalpy of formation:	-323.9 kcal/mol
+        -analytic 3.9175e+001 3.1796e-002 6.9728e+001 -1.9002e+001 1.0762e+000
+#       -Range:  0-300
+
+1.0000 Yb+++ + 1.0000 HPO4--  =  YbHPO4+
+        -llnl_gamma           4.0    
+        log_k           +6.0000
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	YbHPO4+
+#	Enthalpy of formation:	-0 kcal/mol
+ 
+1.0000 Yb+++ + 1.0000 NO3-  =  YbNO3++
+        -llnl_gamma           4.5    
+        log_k           +0.2148
+	-delta_H	-32.9323	kJ/mol	# Calculated enthalpy of reaction	YbNO3+2
+#	Enthalpy of formation:	-217.6 kcal/mol
+        -analytic 1.7237e+001 2.5684e-002 2.2806e+003 -1.3055e+001 3.5581e+001
+#       -Range:  0-300
+
+1.0000 Yb+++ + 1.0000 H2O  =  YbO+ +2.0000 H+
+        -llnl_gamma           4.0    
+        log_k           -15.7506
+	-delta_H	105.508	kJ/mol	# Calculated enthalpy of reaction	YbO+
+#	Enthalpy of formation:	-203.4 kcal/mol
+        -analytic 1.7675e+002 2.9078e-002 -1.3106e+004 -6.3534e+001 -2.0456e+002
+#       -Range:  0-300
+
+2.0000 H2O + 1.0000 Yb+++  =  YbO2- +4.0000 H+
+        -llnl_gamma           4.0    
+        log_k           -32.6741
+	-delta_H	267.918	kJ/mol	# Calculated enthalpy of reaction	YbO2-
+#	Enthalpy of formation:	-232.9 kcal/mol
+        -analytic 1.5529e+002 1.0053e-002 -1.8749e+004 -5.1764e+001 -2.9260e+002
+#       -Range:  0-300
+
+2.0000 H2O + 1.0000 Yb+++  =  YbO2H +3.0000 H+
+        -llnl_gamma           3.0    
+        log_k           -23.878
+	-delta_H	211.016	kJ/mol	# Calculated enthalpy of reaction	YbO2H
+#	Enthalpy of formation:	-246.5 kcal/mol
+        -analytic 3.2148e+002 4.4821e-002 -2.1971e+004 -1.1519e+002 -3.4293e+002
+#       -Range:  0-300
+
+1.0000 Yb+++ + 1.0000 H2O  =  YbOH++ +1.0000 H+
+        -llnl_gamma           4.5    
+        log_k           -7.6143
+	-delta_H	74.9647	kJ/mol	# Calculated enthalpy of reaction	YbOH+2
+#	Enthalpy of formation:	-210.7 kcal/mol
+        -analytic 5.8142e+001 1.1402e-002 -5.6488e+003 -2.0289e+001 -8.8160e+001
+#       -Range:  0-300
+
+1.0000 Yb+++ + 1.0000 HPO4--  =  YbPO4 +1.0000 H+
+        -llnl_gamma           3.0    
+        log_k           +0.5782
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	YbPO4
+#	Enthalpy of formation:	-0 kcal/mol
+ 
+1.0000 Yb+++ + 1.0000 SO4--  =  YbSO4+
+        -llnl_gamma           4.0    
+        log_k           +3.5697
+	-delta_H	1424.65	kJ/mol	# Calculated enthalpy of reaction	YbSO4+
+#	Enthalpy of formation:	-37.2 kcal/mol
+        -analytic 3.0675e+002 8.6527e-002 -9.0298e+003 -1.2069e+002 -1.4099e+002
+#       -Range:  0-300
+
+2.0000 CH3COOH + 1.0000 Zn++  =  Zn(CH3COO)2 +2.0000 H+
+        -llnl_gamma           3.0    
+        log_k           -6.062
+	-delta_H	-11.0458	kJ/mol	# Calculated enthalpy of reaction	Zn(CH3COO)2
+#	Enthalpy of formation:	-271.5 kcal/mol
+        -analytic -2.2038e+001 2.6133e-003 -2.7652e+003 6.8501e+000 6.7086e+005
+#       -Range:  0-300
+
+3.0000 CH3COOH + 1.0000 Zn++  =  Zn(CH3COO)3- +3.0000 H+
+        -llnl_gamma           4.0    
+        log_k           -10.0715
+	-delta_H	25.355	kJ/mol	# Calculated enthalpy of reaction	Zn(CH3COO)3-
+#	Enthalpy of formation:	-378.9 kcal/mol
+        -analytic 3.5104e+001 -6.1568e-003 -1.3379e+004 -8.7697e+000 2.0670e+006
+#       -Range:  0-300
+
+4.0000 Cyanide- + 1.0000 Zn++  =  Zn(Cyanide)4--
+        -llnl_gamma           4.0    
+        log_k           +16.7040
+	-delta_H	-107.305	kJ/mol	# Calculated enthalpy of reaction	Zn(Cyanide)4-2
+#	Enthalpy of formation:	341.806 kJ/mol
+        -analytic 3.6586e+002 1.2655e-001 -2.9546e+003 -1.5232e+002 -4.6213e+001
+#       -Range:  0-300
+
+2.0000 N3- + 1.0000 Zn++  =  Zn(N3)2
+        -llnl_gamma           3.0    
+        log_k           +1.1954
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Zn(N3)2
+#	Enthalpy of formation:	-0 kcal/mol
+ 
+1.0000 Zn++ + 1.0000 NH3  =  Zn(NH3)++
+        -llnl_gamma           4.5    
+        log_k           +2.0527
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Zn(NH3)+2
+#	Enthalpy of formation:	-0 kcal/mol
+ 
+2.0000 NH3 + 1.0000 Zn++  =  Zn(NH3)2++
+        -llnl_gamma           4.5    
+        log_k           +4.2590
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Zn(NH3)2+2
+#	Enthalpy of formation:	-0 kcal/mol
+ 
+3.0000 NH3 + 1.0000 Zn++  =  Zn(NH3)3++
+        -llnl_gamma           4.5    
+        log_k           +6.4653
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Zn(NH3)3+2
+#	Enthalpy of formation:	-0 kcal/mol
+ 
+4.0000 NH3 + 1.0000 Zn++  =  Zn(NH3)4++
+        -llnl_gamma           4.5    
+        log_k           +8.3738
+	-delta_H	-54.9027	kJ/mol	# Calculated enthalpy of reaction	Zn(NH3)4+2
+#	Enthalpy of formation:	-533.636 kJ/mol
+        -analytic 1.5851e+002 -6.3376e-003 -4.6783e+003 -5.3560e+001 -7.3047e+001
+#       -Range:  0-300
+
+2.0000 H2O + 1.0000 Zn++  =  Zn(OH)2 +2.0000 H+
+        -llnl_gamma           3.0    
+        log_k           -17.3282
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Zn(OH)2
+#	Enthalpy of formation:	-0 kcal/mol
+ 
+3.0000 H2O + 1.0000 Zn++  =  Zn(OH)3- +3.0000 H+
+        -llnl_gamma           4.0    
+        log_k           -28.8369
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Zn(OH)3-
+#	Enthalpy of formation:	-0 kcal/mol
+ 
+4.0000 H2O + 1.0000 Zn++  =  Zn(OH)4-- +4.0000 H+
+        -llnl_gamma           4.0    
+        log_k           -41.6052
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Zn(OH)4-2
+#	Enthalpy of formation:	-0 kcal/mol
+ 
+1.0000 Zn++ + 1.0000 H2O + 1.0000 Cl-  =  Zn(OH)Cl +1.0000 H+
+        -llnl_gamma           3.0    
+        log_k           -7.5417
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Zn(OH)Cl
+#	Enthalpy of formation:	-0 kcal/mol
+ 
+2.0000 Thiocyanate- + 1.0000 Zn++  =  Zn(Thiocyanate)2
+        -llnl_gamma           3.0    
+        log_k           +0.8800
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Zn(Thiocyanate)2
+#	Enthalpy of formation:	-0 kcal/mol
+ 
+4.0000 Thiocyanate- + 1.0000 Zn++  =  Zn(Thiocyanate)4--
+        -llnl_gamma           4.0    
+        log_k           +1.2479
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Zn(Thiocyanate)4-2
+#	Enthalpy of formation:	-0 kcal/mol
+ 
+1.0000 Zn++ + 1.0000 Br-  =  ZnBr+
+        -llnl_gamma           4.0    
+        log_k           -0.6365
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	ZnBr+
+#	Enthalpy of formation:	-0 kcal/mol
+ 
+2.0000 Br- + 1.0000 Zn++  =  ZnBr2
+        -llnl_gamma           3.0    
+        log_k           -1.0492
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	ZnBr2
+#	Enthalpy of formation:	-0 kcal/mol
+ 
+3.0000 Br- + 1.0000 Zn++  =  ZnBr3-
+        -llnl_gamma           4.0    
+        log_k           -1.8474
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	ZnBr3-
+#	Enthalpy of formation:	-0 kcal/mol
+ 
+1.0000 Zn++ + 1.0000 CH3COOH  =  ZnCH3COO+ +1.0000 H+
+        -llnl_gamma           4.0    
+        log_k           -3.1519
+	-delta_H	-9.87424	kJ/mol	# Calculated enthalpy of reaction	ZnCH3COO+
+#	Enthalpy of formation:	-155.12 kcal/mol
+        -analytic -7.9367e+000 2.8564e-003 -1.4514e+003 2.5010e+000 2.3343e+005
+#       -Range:  0-300
+
+1.0000 Zn++ + 1.0000 HCO3-  =  ZnCO3 +1.0000 H+
+        -llnl_gamma           3.0    
+        log_k           -6.4288
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	ZnCO3
+#	Enthalpy of formation:	-0 kcal/mol
+ 
+1.0000 Zn++ + 1.0000 Cl-  =  ZnCl+
+        -llnl_gamma           4.0    
+        log_k           +0.1986
+	-delta_H	43.317	kJ/mol	# Calculated enthalpy of reaction	ZnCl+
+#	Enthalpy of formation:	-66.24 kcal/mol
+        -analytic 1.1235e+002 4.4461e-002 -4.1662e+003 -4.5023e+001 -6.5042e+001
+#       -Range:  0-300
+
+2.0000 Cl- + 1.0000 Zn++  =  ZnCl2
+        -llnl_gamma           3.0    
+        log_k           +0.2507
+	-delta_H	31.1541	kJ/mol	# Calculated enthalpy of reaction	ZnCl2
+#	Enthalpy of formation:	-109.08 kcal/mol
+        -analytic 1.7824e+002 7.5733e-002 -4.6251e+003 -7.4770e+001 -7.2224e+001
+#       -Range:  0-300
+
+3.0000 Cl- + 1.0000 Zn++  =  ZnCl3-
+        -llnl_gamma           4.0    
+        log_k           -0.0198
+	-delta_H	22.5894	kJ/mol	# Calculated enthalpy of reaction	ZnCl3-
+#	Enthalpy of formation:	-151.06 kcal/mol
+        -analytic 1.3889e+002 7.4712e-002 -2.1527e+003 -6.2200e+001 -3.3633e+001
+#       -Range:  0-300
+
+4.0000 Cl- + 1.0000 Zn++  =  ZnCl4--
+        -llnl_gamma           4.0    
+        log_k           +0.8605
+	-delta_H	4.98733	kJ/mol	# Calculated enthalpy of reaction	ZnCl4-2
+#	Enthalpy of formation:	-195.2 kcal/mol
+        -analytic 8.4294e+001 7.0021e-002 3.9150e+002 -4.2664e+001 6.0834e+000
+#       -Range:  0-300
+
+1.0000 Zn++ + 1.0000 ClO4-  =  ZnClO4+
+        -llnl_gamma           4.0    
+        log_k           +1.2768
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	ZnClO4+
+#	Enthalpy of formation:	-0 kcal/mol
+ 
+1.0000 Zn++ + 1.0000 F-  =  ZnF+
+        -llnl_gamma           4.0    
+        log_k           +1.1500
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	ZnF+
+#	Enthalpy of formation:	-0 kcal/mol
+ 
+1.0000 Zn++ + 1.0000 HPO4-- + 1.0000 H+  =  ZnH2PO4+
+        -llnl_gamma           4.0    
+        log_k           +0.4300
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	ZnH2PO4+
+#	Enthalpy of formation:	-0 kcal/mol
+ 
+1.0000 Zn++ + 1.0000 HCO3-  =  ZnHCO3+
+        -llnl_gamma           4.0    
+        log_k           +1.4200
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	ZnHCO3+
+#	Enthalpy of formation:	-0 kcal/mol
+        -analytic 5.1115e+002 1.2911e-001 -1.5292e+004 -2.0083e+002 -2.2721e+002
+#       -Range: 25-300
+
+1.0000 Zn++ + 1.0000 HPO4--  =  ZnHPO4
+        -llnl_gamma           3.0    
+        log_k           +3.2600
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	ZnHPO4
+#	Enthalpy of formation:	-0 kcal/mol
+ 
+1.0000 Zn++ + 1.0000 I-  =  ZnI+
+        -llnl_gamma           4.0    
+        log_k           -3.0134
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	ZnI+
+#	Enthalpy of formation:	-0 kcal/mol
+ 
+2.0000 I- + 1.0000 Zn++  =  ZnI2
+        -llnl_gamma           3.0    
+        log_k           -1.8437
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	ZnI2
+#	Enthalpy of formation:	-0 kcal/mol
+ 
+3.0000 I- + 1.0000 Zn++  =  ZnI3-
+        -llnl_gamma           4.0    
+        log_k           -2.0054
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	ZnI3-
+#	Enthalpy of formation:	-0 kcal/mol
+ 
+4.0000 I- + 1.0000 Zn++  =  ZnI4--
+        -llnl_gamma           4.0    
+        log_k           -2.6052
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	ZnI4-2
+#	Enthalpy of formation:	-0 kcal/mol
+ 
+1.0000 Zn++ + 1.0000 N3-  =  ZnN3+
+        -llnl_gamma           4.0    
+        log_k           +0.4420
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	ZnN3+
+#	Enthalpy of formation:	-0 kcal/mol
+ 
+1.0000 Zn++ + 1.0000 H2O  =  ZnOH+ +1.0000 H+
+        -llnl_gamma           4.0    
+        log_k           -8.96
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	ZnOH+
+#	Enthalpy of formation:	-0 kcal/mol
+        -analytic -7.8600e-001 -2.9499e-004 -2.8673e+003 6.1892e-001 -4.2576e+001
+#       -Range: 25-300
+
+1.0000 Zn++ + 1.0000 HPO4--  =  ZnPO4- +1.0000 H+
+        -llnl_gamma           4.0    
+        log_k           -4.3018
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	ZnPO4-
+#	Enthalpy of formation:	-0 kcal/mol
+ 
+1.0000 Zn++ + 1.0000 SO4--  =  ZnSO4
+        -llnl_gamma           3.0    
+        log_k           +2.3062
+	-delta_H	15.277	kJ/mol	# Calculated enthalpy of reaction	ZnSO4
+#	Enthalpy of formation:	-1047.71 kJ/mol
+        -analytic 1.3640e+002 5.1256e-002 -3.4422e+003 -5.5695e+001 -5.8501e+001
+#       -Range:  0-200
+
+1.0000 Zn++ + 1.0000 SeO4--  =  ZnSeO4
+        -llnl_gamma           3.0    
+        log_k           +2.1900
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	ZnSeO4
+#	Enthalpy of formation:	-0 kcal/mol
+ 
+3.0000 H2O + 1.0000 Zr++++  =  Zr(OH)3+ +3.0000 H+
+        -llnl_gamma           4.0    
+        log_k           -0.6693
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Zr(OH)3+
+#	Enthalpy of formation:	-0 kcal/mol
+ 
+4.0000 H2O + 1.0000 Zr++++  =  Zr(OH)4 +4.0000 H+
+        -llnl_gamma           3.0    
+        log_k           -1.4666
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Zr(OH)4
+#	Enthalpy of formation:	-0 kcal/mol
+ 
+5.0000 H2O + 1.0000 Zr++++  =  Zr(OH)5- +5.0000 H+
+        -llnl_gamma           4.0    
+        log_k           -15.9754
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Zr(OH)5-
+#	Enthalpy of formation:	-0 kcal/mol
+ 
+2.0000 SO4-- + 1.0000 Zr++++  =  Zr(SO4)2
+        -llnl_gamma           3.0    
+        log_k           +6.2965
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Zr(SO4)2
+#	Enthalpy of formation:	-0 kcal/mol
+ 
+3.0000 SO4-- + 1.0000 Zr++++  =  Zr(SO4)3--
+        -llnl_gamma           4.0    
+        log_k           +7.3007
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Zr(SO4)3-2
+#	Enthalpy of formation:	-0 kcal/mol
+ 
+4.0000 H2O + 3.0000 Zr++++  =  Zr3(OH)4+8 +4.0000 H+
+        -llnl_gamma           6.0    
+        log_k           -0.5803
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Zr3(OH)4+8
+#	Enthalpy of formation:	-0 kcal/mol
+ 
+8.0000 H2O + 4.0000 Zr++++  =  Zr4(OH)8+8 +8.0000 H+
+        -llnl_gamma           6.0    
+        log_k           -5.9606
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Zr4(OH)8+8
+#	Enthalpy of formation:	-0 kcal/mol
+ 
+1.0000 Zr++++ + 1.0000 F-  =  ZrF+++
+        -llnl_gamma           5.0    
+        log_k           +8.5835
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	ZrF+3
+#	Enthalpy of formation:	-0 kcal/mol
+ 
+2.0000 F- + 1.0000 Zr++++  =  ZrF2++
+        -llnl_gamma           4.5    
+        log_k           +15.7377
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	ZrF2+2
+#	Enthalpy of formation:	-0 kcal/mol
+ 
+3.0000 F- + 1.0000 Zr++++  =  ZrF3+
+        -llnl_gamma           4.0    
+        log_k           +21.2792
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	ZrF3+
+#	Enthalpy of formation:	-0 kcal/mol
+ 
+4.0000 F- + 1.0000 Zr++++  =  ZrF4
+        -llnl_gamma           3.0    
+        log_k           +25.9411
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	ZrF4
+#	Enthalpy of formation:	-0 kcal/mol
+ 
+5.0000 F- + 1.0000 Zr++++  =  ZrF5-
+        -llnl_gamma           4.0    
+        log_k           +30.3098
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	ZrF5-
+#	Enthalpy of formation:	-0 kcal/mol
+ 
+6.0000 F- + 1.0000 Zr++++  =  ZrF6--
+        -llnl_gamma           4.0    
+        log_k           +34.0188
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	ZrF6-2
+#	Enthalpy of formation:	-0 kcal/mol
+ 
+1.0000 Zr++++ + 1.0000 H2O  =  ZrOH+++ +1.0000 H+
+        -llnl_gamma           5.0    
+        log_k           +0.0457
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	ZrOH+3
+#	Enthalpy of formation:	-0 kcal/mol
+ 
+1.0000 Zr++++ + 1.0000 SO4--  =  ZrSO4++
+        -llnl_gamma           4.5    
+        log_k           +3.6064
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	ZrSO4+2
+#	Enthalpy of formation:	-0 kcal/mol
+ 
+2.0000 H+ + 1.0000 O_phthalate-2  =  H2O_phthalate
+        -llnl_gamma           3.0    
+        log_k           +8.3580
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	H2O_phthalate
+#	Enthalpy of formation:	-0 kcal/mol
+ 
+
+######################
+
+#Start of organic species added Feb. 4, 2011
+
+#######################
+
+# 1-Butanamine, C4H9NH2
+        + 2.0000 C2H5NH2  =  C4H9NH2  + 1.0000 NH3
+        -llnl_gamma           3.0
+        log_k    +7.0171
+        -delta_h +36.110 kcal/mol
+        -analytic 2.6628e+000 1.4357e-003 1.7062e+003 -7.5117e-001 5.7612e+003
+#       -Range: 0-300
+
+# 1-Butanol, C4H9OH
+        + 2.0000 C2H5OH  =  C4H9OH  + 1.0000 H2O
+        -llnl_gamma           3.0
+        log_k    +6.5001
+        -delta_h +80.320 kcal/mol
+        -analytic -2.4958e+000 -1.9919e-003 2.3794e+003 6.5075e-001 3.7130e+001
+#       -Range: 0-300
+
+# 1-Butene, C4H8
+          + 2.0000 C2H4  =  C4H8
+        -llnl_gamma           3.0
+        log_k    +13.6266
+        -delta_h +5.635 kcal/mol
+        -analytic -6.9511e+000 -5.1950e-003 5.3537e+003 2.0720e+000 -8.5186e+004
+#       -Range: 0-300
+
+# 1-Butyne, C4H6
+      + 2.0000 C2H2 + 1.0000 H2O  =  C4H6  + 0.5000 O2
+        -llnl_gamma           3.0
+        log_k    -422.3711
+        -delta_h -33.4 kcal/mol
+        -analytic 8.0147e+000 -1.9434e-003 -9.6752e+002 -3.5459e+000 8.7444e+004
+#       -Range: 0-300
+
+# 1-Heptanamine, C7H15NH2
+        + 3.5000 C2H5NH2  =  C7H15NH2  + 2.5000 NH3
+        -llnl_gamma           3.0
+        log_k    +15.4646
+        -delta_h +51.990 kcal/mol
+        -analytic 8.1328e+000 2.9346e-003 3.6672e+003 -2.3594e+000 5.7222e+001
+#        -Range: 0-300
+
+# 1-Heptanol, C7H15OH
+        + 3.5000 C2H5OH  =  C7H15OH  + 2.5000 H2O
+        -llnl_gamma           3.0
+        log_k    +16.1733
+        -delta_h +97.270 kcal/mol
+        -analytic 1.1253e+000 -1.4421e-003 5.3337e+003 -9.7252e-001 8.3227e+001
+#       -Range: 0-300
+
+# 1-Heptene, C7H14
+          + 3.5000 C2H4  =  C7H14
+        -llnl_gamma           3.0
+        log_k    +30.5114
+        -delta_h +22.670 kcal/mol
+        -analytic -1.1457e+001 -1.3165e-002 1.1832e+004 3.2374e+000 -1.6063e+005
+#       -Range: 0-300
+
+# 1-Heptyne, C7H12
+      + 3.5000 C2H2 + 2.5000 H2O  =  C7H12  + 1.2500 O2
+        -llnl_gamma           3.0
+        log_k    -748.8076
+        -delta_h -16.98 kcal/mol
+        -analytic 6.8635e+000 -6.7966e-003 -3.7961e+003 -4.0767e+000 1.8009e+005
+#       -Range: 0-300
+
+# 1-Hexanamine, C6H13NH2
+        + 3.0000 C2H5NH2  =  C6H13NH2  + 2.0000 NH3
+        -llnl_gamma           3.0
+        log_k    +12.3189
+        -delta_h +46.320 kcal/mol
+        -analytic 2.7655e+000 2.2270e-003 3.0793e+003 -5.7977e-001 4.8049e+001
+#       -Range: 0-300
+
+# 1-Hexanol, C6H13OH
+        + 3.0000 C2H5OH  =  C6H13OH  + 2.0000 H2O
+        -llnl_gamma           3.0
+        log_k    +13.8358
+        -delta_h +92.690 kcal/mol
+        -analytic 1.2093e+001 -8.5858e-004 4.0578e+003 -4.6909e+000 6.3315e+001
+#       -Range: 0-300
+
+# 1-Hexene, C6H12
+          + 3.0000 C2H4  =  C6H12
+        -llnl_gamma           3.0
+        log_k    +24.9076
+        -delta_h +17.025 kcal/mol
+        -analytic -1.8354e+001 -1.1761e-002 1.0127e+004 5.8975e+000 -1.5953e+005
+#       -Range: 0-300
+
+# 1-Hexyne, C6H10
+      + 3.0000 C2H2 + 2.0000 H2O  =  C6H10  + 1.0000 O2
+        -llnl_gamma           3.0
+        log_k    -639.9392
+        -delta_h -22.34 kcal/mol
+        -analytic 2.6448e+001 -2.4295e-003 -3.8892e+003 -1.0837e+001 2.0944e+005
+#       -Range: 0-300
+
+# 1-Octanamine, C8H17NH2
+        + 4.0000 C2H5NH2  =  C8H17NH2  + 3.0000 NH3
+        -llnl_gamma           3.0
+        log_k    +18.6103
+        -delta_h +57.660 kcal/mol
+        -analytic 9.9090e+000 3.5563e-003 4.4097e+003 -2.8869e+000 6.8807e+001
+#       -Range: 0-300
+
+# 1-Octanol, C8H12OH
+#        + 4.0000 C2H5OH  =  C8H12OH  + 3.0000 H2O
+#	does not balance
+#        -llnl_gamma           3.0
+#        log_k    +19.7862
+#        -delta_h +103.060 kcal/mol
+#        -analytic -1.0628e+001 -4.8545e-003 7.2441e+003 3.0590e+000 1.1304e+002
+#       -Range: 0-300
+
+# 1-Octene, C8H16
+          + 4.0000 C2H4  =  C8H16
+        -llnl_gamma           3.0
+        log_k    +35.9760
+        -delta_h +28.120 kcal/mol
+        -analytic -3.3408e+001 -1.8810e-002 1.5052e+004 1.1026e+001 -2.4723e+005
+#       -Range: 0-300
+
+# 1-Octyne, C8H14
+      + 4.0000 C2H2 + 3.0000 H2O  =  C8H14  + 1.5000 O2
+        -llnl_gamma           3.0
+        log_k    -857.5439
+        -delta_h -11.33 kcal/mol
+        -analytic 4.5356e+001 -2.9242e-003 -6.8742e+003 -1.8272e+001 3.3648e+005
+#       -Range: 0-300
+
+# 1-Pentanamine, C5H11NH2
+        + 2.5000 C2H5NH2  =  C5H11NH2  + 1.5000 NH3
+        -llnl_gamma           3.0
+        log_k    +9.1805
+        -delta_h +40.650 kcal/mol
+        -analytic 8.4037e+000 2.7132e-003 1.9292e+003 -2.7349e+000 2.3844e+004
+#       -Range: 0-300
+
+# 1-Pentanol, C5H11OH
+        + 2.5000 C2H5OH  =  C5H11OH  + 1.5000 H2O
+        -llnl_gamma           3.0
+        log_k    +11.1245
+        -delta_h +87.730 kcal/mol
+        -analytic -9.8673e-001 -2.4789e-003 3.8322e+003 0.0000e+000 0.0000e+000
+#       -Range: 0-300
+
+# 1-Pentene, C5H10
+          + 2.5000 C2H4  =  C5H10
+        -llnl_gamma           3.0
+        log_k    +19.1718
+        -delta_h +11.200 kcal/mol
+        -analytic -5.8469e+001 -1.4970e-002 1.0267e+004 2.0489e+001 -2.6977e+005
+#       -Range: 0-300
+
+# 1-Pentyne, C5H8
+      + 2.5000 C2H2 + 1.5000 H2O  =  C5H8  + 0.7500 O2
+        -llnl_gamma           3.0
+        log_k    -531.1075
+        -delta_h -27.8 kcal/mol
+        -analytic 5.0924e+000 -3.9604e-003 -1.7557e+003 -2.7988e+000 1.1194e+005
+#       -Range: 0-300
+
+# 1-Propanamine, C3H7NH2
+        + 1.5000 C2H5NH2  =  C3H7NH2  + 0.5000 NH3
+        -llnl_gamma           3.0
+        log_k    +4.1279
+        -delta_h +30.680 kcal/mol
+        -analytic 2.8174e+000 8.5281e-004 9.7545e+002 -8.9491e-001 1.5220e+001
+#       -Range: 0-300
+
+# 1-Propanol, C3H7OH
+        + 1.5000 C2H5OH  =  C3H7OH  + 0.5000 H2O
+        -llnl_gamma           3.0
+        log_k    +3.8548
+        -delta_h +75.320 kcal/mol
+        -analytic -2.8360e+000 -1.0577e-003 1.4368e+003 8.8413e-001 2.2421e+001
+#       -Range: 0-300
+
+# 1-Propene, C3H6
+          + 1.5000 C2H4  =  C3H6
+        -llnl_gamma           3.0
+        log_k    +8.2573
+        -delta_h +0.290 kcal/mol
+        -analytic 1.1038e+001 -3.4869e-004 2.3006e+003 -4.2007e+000 3.5895e+001
+#       -Range: 0-300
+
+# 1-Propyne, C3H4
+      + 1.5000 C2H2 + 0.5000 H2O  =  C3H4  + 0.2500 O2
+        -llnl_gamma           3.0
+        log_k    -313.6201
+        -delta_h -38.97 kcal/mol
+        -analytic 2.4860e-002 -1.5316e-003 4.1336e+002 -3.4011e-001 3.0624e+004
+#       -Range: 0-300
+
+# # 2-Butanone, C4H8O	CH3C(O)CH2CH3
+#         + 4.0000 CH3COCH3  =  C4H8O  + 0.5000 O2
+# does not balance
+#         -llnl_gamma           3.0
+#         log_k    -1200.9839
+#         -delta_h +67.880 kcal/mol
+#         -analytic -2.1942e+001 9.8502e-004 -9.1936e+003 6.9213e+000 1.6006e+005
+#       -Range: 0-300
+
+# 2-Heptanone, C7H14O correct formula
+#        + 7.0000 CH3COCH3  =  C7H14O  + 2.0000 O2
+#	does not balance
+#        -llnl_gamma           3.0
+#        log_k    -2179.4136
+#        -delta_h +84.890 kcal/mol
+#        -analytic -1.8734e+002 -6.9923e-003 -3.0077e+004 6.2205e+001 -4.6928e+002
+#       -Range: 0-300
+
+# 2-Hexanone, C6H12O
+#        + 6.0000 CH3COCH3  =  C6H12O  + 1.5000 O2
+#	does not balance
+#        -llnl_gamma           3.0
+#        log_k    -1853.3802
+#        -delta_h +79.220 kcal/mol
+#        -analytic 3.3773e+002 5.9197e-002 -5.0406e+004 -1.2439e+002 1.7107e+006
+#       -Range: 0-300
+
+# 2-Hydroxybutanoate, C4H7O3-
+      + 1.0000 C3H7COOH + 0.5000 O2  =  C4H7O3-  + 1.0000 H+
+        -llnl_gamma           4.0
+        log_k    -3.8116
+        -delta_h +169.810 kcal/mol
+        -analytic -5.4902e+001 -2.9840e-002 9.1382e+003 2.2664e+001 1.4261e+002
+#       -Range: 0-300
+
+# 2-Hydroxybutanoic, C4H8O3
+        + 1.0000 C3H7COOH + 0.5000 O2  =  C4H8O3
+        -llnl_gamma           3.0
+        log_k    -332.1774
+        -delta_h +169.670 kcal/mol
+        -analytic -3.0810e+001 -8.1378e-003 1.0507e+004 1.0709e+001 -1.5474e+005
+#       -Range: 0-300
+
+# 2-Hydroxydecanoate, C10H19O3-
+      + 5.0000 CH3COOH  =  C10H19O3-  + 3.5000 O2  + 1.0000 H+
+        -llnl_gamma           4.0
+        log_k    -3.7383
+        -delta_h +203.930 kcal/mol
+        -analytic -2.8008e+002 -1.9653e-002 -6.9199e+004 9.7024e+001 -1.0797e+003
+#       -Range: 0-300
+
+# 2-Hydroxydecanoic, C10H20O3
+        + 5.0000 CH3COOH  =  C10H20O3  + 3.5000 O2
+        -llnl_gamma           3.0
+        log_k    -984.2221
+        -delta_h +203.690 kcal/mol
+        -analytic -3.2602e+002 -2.4822e-002 -6.7352e+004 1.1523e+002 -1.0509e+003
+#       -Range: 0-300
+
+# 2-Hydroxyheptanoate, C7H13O3-
+      + 3.5000 CH3COOH  =  C7H13O3-  + 2.0000 O2  + 1.0000 H+
+        -llnl_gamma           4.0
+        log_k    -3.7383
+        -delta_h +186.900 kcal/mol
+        -analytic -2.0491e+002 -2.6664e-002 -3.9557e+004 7.2979e+001 -6.1720e+002
+#       -Range: 0-300
+
+# 2-Hydroxyheptanoic, C7H14O3
+        + 3.5000 CH3COOH  =  C7H14O3  + 2.0000 O2
+        -llnl_gamma           3.0
+        log_k    -658.2107
+        -delta_h +186.680 kcal/mol
+        -analytic -1.9142e+002 -1.4836e-002 -3.9307e+004 6.7281e+001 -6.1330e+002
+#       -Range: 0-300
+
+# 2-Hydroxyhexanoate, C6H11O3-
+      + 3.0000 CH3COOH  =  C6H11O3-  + 1.5000 O2  + 1.0000 H+
+        -llnl_gamma           4.0
+        log_k    -3.7384
+        -delta_h +181.240 kcal/mol
+        -analytic -1.7865e+002 -2.8722e-002 -2.9711e+004 6.4493e+001 -4.6357e+002
+#       -Range: 0-300
+
+# 2-Hydroxyhexanoic, C6H12O3
+        + 3.0000 CH3COOH  =  C6H12O3  + 1.5000 O2
+        -llnl_gamma           3.0
+        log_k    -549.5329
+        -delta_h +181.010 kcal/mol
+        -analytic 4.5831e+000 5.4145e-003 -3.9948e+004 -1.4677e+000 6.9991e+005
+#       -Range: 0-300
+
+# 2-Hydroxynonanoate, C9H17O3-
+      + 4.5000 CH3COOH  =  C9H17O3-  + 3.0000 O2  + 1.0000 H+
+        -llnl_gamma           4.0
+        log_k    -3.7383
+        -delta_h +198.250 kcal/mol
+        -analytic -2.5572e+002 -2.2155e-002 -5.9298e+004 8.9284e+001 -9.2521e+002
+#       -Range: 0-300
+
+# 2-Hydroxynonanoic, C9H18O3
+        + 4.5000 CH3COOH  =  C9H18O3  + 3.0000 O2
+        -llnl_gamma           3.0
+        log_k    -875.5516
+        -delta_h +198.020 kcal/mol
+        -analytic -1.1226e+002 -3.7272e-003 -6.9576e+004 4.0711e+001 8.3790e+005
+#       -Range: 0-300
+
+# 2-Hydroxyoctanoate, C8H15O3-
+      + 4.0000 CH3COOH  =  C8H15O3-  + 2.5000 O2  + 1.0000 H+
+        -llnl_gamma           4.0
+        log_k    -3.7383
+        -delta_h +192.570 kcal/mol
+        -analytic 6.7477e+001 1.2723e-002 -6.7802e+004 -2.4249e+001 1.1992e+006
+#       -Range: 0-300
+
+# 2-Hydroxyoctanoic, C8H16O3
+        + 4.0000 CH3COOH  =  C8H16O3  + 2.5000 O2
+        -llnl_gamma           3.0
+        log_k    -766.8885
+        -delta_h +192.350 kcal/mol
+        -analytic 1.8003e+002 3.4449e-002 -7.4099e+004 -6.4322e+001 1.6435e+006
+#       -Range: 0-300
+
+# 2-Hydroxypentanoate, C5H9O3-
+      + 1.0000 C4H9COOH + 0.5000 O2  =  C5H9O3-  + 1.0000 H+
+        -llnl_gamma           4.0
+        log_k    -3.5918
+        -delta_h +175.770 kcal/mol
+        -analytic -3.4964e+001 -2.4619e-002 8.6213e+003 1.4743e+001 1.3454e+002
+#       -Range: 0-300
+
+# 2-Hydroxypentanoic, C5H10O3
+        + 1.0000 C4H9COOH + 0.5000 O2  =  C5H10O3
+        -llnl_gamma           3.0
+        log_k    -440.8552
+        -delta_h +175.340 kcal/mol
+        -analytic -4.8323e+001 -1.0534e-002 1.1616e+004 1.6913e+001 -2.3478e+005
+#       -Range: 0-300
+
+# 2-Octanone, C8H16O
+#       + 8.0000 CH3COCH3  =  C8H16O  + 2.5000 O2
+#	does not balance
+#        -llnl_gamma           3.0
+#        log_k    -2505.4468
+#        -delta_h +90.560 kcal/mol
+#        -analytic 3.9776e+002 7.5718e-002 -7.4592e+004 -1.4798e+002 2.2610e+006
+#       -Range: 0-300
+
+# 2-Pentanone, C5H10O
+#       + 5.0000 CH3COCH3  =  C5H10O  + 1.0000 O2
+#	does not balance
+#        -llnl_gamma           3.0
+#        log_k    -1527.6549
+#        -delta_h +73.460 kcal/mol
+#       -analytic 2.2603e+002 3.9343e-002 -3.3782e+004 -8.3253e+001 1.1722e+006
+#       -Range: 0-300
+
+# Acetaldehyde, CH3CHO
+        + 1.0000 CH3COOH  =  CH3CHO  + 0.5000 O2
+        -llnl_gamma           3.0
+        log_k    -188.3673
+        -delta_h +50.380 kcal/mol
+        -analytic 2.3139e+001 9.8759e-003 -1.4924e+004 -9.4191e+000 8.0783e+004
+#       -Range: 0-300
+
+# Acetamide, CH3CONH2
+      + 1.0000 NH3 + 1.0000 CH3COOH  =  CH3CONH2  + 1.0000 H2O
+        -llnl_gamma           3.0
+        log_k    +4.6947
+        -delta_h +77.290 kcal/mol
+        -analytic 2.4852e+001 5.3426e-003 1.3023e+003 -1.0554e+001 2.0315e+001
+#       -Range: 0-300
+
+# CH3COCH3, CH3COCH3
+      + 3.0000 HCO3- + 3.0000 H+  =  CH3COCH3  + 4.0000 O2
+        -llnl_gamma           3.0
+        log_k    -291.8554
+        -delta_h +61.720 kcal/mol
+        -analytic -2.5990E+03 -4.4302E-01 -5.7126E+02 9.8637E+02 -1.6901E-01
+#       -Range: 0-300
+
+# Adipate, C6H8O4-2
+    + 3.0000 CH3COOH  =  C6H8O4-2  + 2.0000 H+  + 1.0000 H2O  + 0.5000 O2
+        -llnl_gamma           4.0
+        log_k    -9.8223
+        -delta_h +227.780 kcal/mol
+        -analytic -1.6044e+002 -7.4583e-002 -9.1669e+003 6.5454e+001 -1.4299e+002
+#       -Range: 0-300
+
+# Adipic_acid, C6H10O4
+      + 3.0000 CH3COOH  =  C6H10O4  + 1.0000 H2O  + 0.5000 O2
+        -llnl_gamma           3.0
+        log_k    -467.5962
+        -delta_h +229.750 kcal/mol
+        -analytic -4.7527e+001 -1.3717e-002 -1.0191e+004 1.7857e+001 -1.5900e+002
+#       -Range: 0-300
+
+# Alanine, C3H7NO2
+  + 1.0000 NH3 + 3.0000 HCO3- + 3.0000 H+  =  C3H7NO2  + 1.0000 H2O  + 3.0000 O2
+        -llnl_gamma           3.0
+        log_k    -215.2132
+        -delta_h +132.130 kcal/mol
+        -analytic -1.8686E+03 -3.1237E-01 -5.4608E+02 7.0646E+02 -8.7774E-03
+#       -Range 0-300
+
+# Alanylglycine, C5H10N2O3
+    + 2.5000 C2H5NO2  =  C5H10N2O3  + 0.7500 O2  + 0.5000 H2O  + 0.5000 NH3
+        -llnl_gamma           3.0
+        log_k    -326.317
+        -delta_h +186.110 kcal/mol
+        -analytic 1.4154e+001 1.2917e-002 -2.0305e+004 -5.2689e+000 6.4481e+005
+#       -Range: 0-300
+
+# Asparagine, C4H8N2O3
+        + 2.0000 C2H5NO2  =  C4H8N2O3  + 1.0000 H2O
+        -llnl_gamma           3.0
+        log_k    +5.9386
+        -delta_h +186.660 kcal/mol
+        -analytic -1.7915e+001 8.7354e-004 2.1119e+003 6.1432e+000 1.1658e+005
+#       -Range: 0-300
+
+# Aspartic_acid, C4H7NO4
+        + 2.0000 C2H5NO2  =  C4H7NO4  + 1.0000 NH3
+        -llnl_gamma           3.0
+        log_k    +1.1340
+        -delta_h +226.370 kcal/mol
+        -analytic -1.6456e+001 1.7980e-003 2.4086e+002 6.0721e+000 1.0866e+005
+#       -Range: 0-300
+
+# Azelaic_acid, C9H16O4
+      + 4.5000 CH3COOH  =  C9H16O4  + 2.0000 O2  + 1.0000 H2O
+        -llnl_gamma           3.0
+        log_k    -795.8139
+        -delta_h +240.700 kcal/mol
+        -analytic 2.0346e+002 2.5843e-002 -6.2187e+004 -7.1175e+001 1.4838e+006
+#       -Range: 0-300
+
+# Azelate, C9H14O4-2
+    + 4.5000 CH3COOH  =  C9H14O4-2  + 2.0000 H+  + 2.0000 O2  + 1.0000 H2O
+        -llnl_gamma           4.0
+        log_k    -9.9176
+        -delta_h +241.660 kcal/mol
+        -analytic -2.5031e+002 -7.0995e-002 -3.9050e+004 9.5249e+001 -6.0927e+002
+#       -Range: 0-300
+
+# Ba(Ala)+, Ba(C3H6NO2)+
+      + 1.0000 Ba+2 + 1.0000 C3H7NO2  =  Ba(C3H6NO2)+  + 1.0000 H+
+        -llnl_gamma         3.0           
+        log_k    -9.3949
+        -delta_h +243.703 kcal/mol
+        -analytic -1.9975e+001 5.8683e-003 -3.7242e+003 7.5785e+000 2.2969e+005
+#       -Range: 0-300
+
+# Ba(Ala)2, Ba(C3H6NO2)2
+      + 2.0000 C3H7NO2 + 1.0000 Ba+2  =  Ba(C3H6NO2)2  + 2.0000 H+
+        -llnl_gamma         3.0           
+        log_k    -19.3096
+        -delta_h +359.051 kcal/mol
+        -analytic 1.0973e+002 1.7563e-002 -2.0507e+004 -3.3504e+001 1.5490e+006
+#       -Range: 0-300
+
+# Ba(But)+, Ba(CH3(CH2)2CO2)+
+      + 1.0000 C3H7COOH + 1.0000 Ba+2  =  Ba(CH3(CH2)2CO2)+  + 1.0000 H+
+        -llnl_gamma         3.0           
+        log_k    -4.8378
+        -delta_h +253.285 kcal/mol
+        -analytic -1.6992e+001 3.8062e-003 -1.7104e+003 5.2858e+000 3.2839e+005
+#       -Range: 0-300
+
+# Ba(But)2, Ba(CH3(CH2)2CO2)2
+      + 2.0000 C3H7COOH + 1.0000 Ba+2  =  Ba(CH3(CH2)2CO2)2  + 2.0000 H+
+        -llnl_gamma         3.0           
+        log_k    -9.9857
+        -delta_h +378.066 kcal/mol
+        -analytic -2.9726e+000 1.9119e-003 -9.5963e+003 3.7172e+000 1.3721e+006
+#       -Range: 0-300
+
+# Ba(For)+, Ba(CHO2)+
+      + 1.0000 HCOOH + 1.0000 Ba+2  =  Ba(CHO2)+  + 1.0000 H+
+        -llnl_gamma         3.0           
+        log_k    -2.3727
+        -delta_h +228.918 kcal/mol
+        -analytic 8.0004e-001 1.5487e-003 -2.7467e+002 -1.0939e+000 -4.2863e+000
+#       -Range: 0-300
+
+# Ba(For)2, Ba(CHO2)2
+      + 2.0000 HCOOH + 1.0000 Ba+2  =  Ba(CHO2)2  + 2.0000 H+
+        -llnl_gamma         3.0           
+        log_k    -5.296
+        -delta_h +329.933 kcal/mol
+        -analytic 3.4358e+001 -2.1439e-003 -4.0534e+003 -1.1596e+001 2.9161e+005
+#       -Range: 0-300
+
+# Ba(Gly)+, Ba(C2H4NO2)+
+      + 1.0000 C2H5NO2 + 1.0000 Ba+2  =  Ba(C2H4NO2)+  + 1.0000 H+
+        -llnl_gamma         3.0           
+        log_k    -8.2881
+        -delta_h +235.808 kcal/mol
+        -analytic -4.3238e+000 8.7896e-003 -3.1933e+003 1.1733e+000 1.0974e+005
+#       -Range: 0-300
+
+# Ba(Gly)2, Ba(C2H4NO2)2
+      + 2.0000 C2H5NO2 + 1.0000 Ba+2  =  Ba(C2H4NO2)2  + 2.0000 H+
+        -llnl_gamma         3.0           
+        log_k    -17.1868
+        -delta_h +343.302 kcal/mol
+        -analytic 3.6958e+001 8.4550e-003 -1.2694e+004 -9.4136e+000 8.1935e+005
+#       -Range: 0-300
+
+# Ba(Glyc)+, Ba(CH3OCO2)+
+      + 1.0000 C2H4O3 + 1.0000 Ba+2  =  Ba(CH3OCO2)+  + 1.0000 H+
+        -llnl_gamma         3.0           
+        log_k    -2.8338
+        -delta_h +282.924 kcal/mol
+        -analytic -1.6504e+001 4.4210e-004 -4.2741e+002 5.3311e+000 1.5913e+005
+#       -Range: 0-300
+
+# Ba(Glyc)2, Ba(CH3OCO2)2
+      + 2.0000 C2H4O3 + 1.0000 Ba+2  =  Ba(CH3OCO2)2  + 2.0000 H+
+        -llnl_gamma         3.0           
+        log_k    -5.9674
+        -delta_h +436.833 kcal/mol
+        -analytic 5.7805e+000 -1.9337e-003 -5.5632e+003 -3.9310e-001 7.5344e+005
+#       -Range: 0-300
+
+# Ba(Lac)+, Ba(CH3CH2OCO2)+
+      + 1.0000 C3H6O3 + 1.0000 Ba+2  =  Ba(CH3CH2OCO2)+  + 1.0000 H+
+        -llnl_gamma         3.0           
+        log_k    -3.223
+        -delta_h +291.416 kcal/mol
+        -analytic -1.3618e+001 2.4575e-003 -1.0433e+003 4.2488e+000 2.3666e+005
+#       -Range: 0-300
+
+# Ba(Lac)2, Ba(CH3CH2OCO2)2
+      + 2.0000 C3H6O3 + 1.0000 Ba+2  =  Ba(CH3CH2OCO2)2  + 2.0000 H+
+        -llnl_gamma         3.0           
+        log_k    -6.6762
+        -delta_h +453.654 kcal/mol
+        -analytic 1.1971e+001 8.0125e-004 -7.9857e+003 -1.7124e+000 1.0808e+006
+#       -Range: 0-300
+
+# Ba(Pent)+, Ba(CH3(CH2)3CO2)+
+      + 1.0000 C4H9COOH + 1.0000 Ba+2  =  Ba(CH3(CH2)3CO2)+  + 1.0000 H+
+        -llnl_gamma         3.0           
+        log_k    -5.0673
+        -delta_h +259.492 kcal/mol
+        -analytic -3.4714e+001 4.4831e-003 -2.0568e+003 1.1920e+001 5.1000e+005
+#       -Range: 0-300
+
+# Ba(Pent)2, Ba(CH3(CH2)3CO2)2
+      + 2.0000 C4H9COOH + 1.0000 Ba+2  =  Ba(CH3(CH2)3CO2)2  + 2.0000 H+
+        -llnl_gamma         3.0           
+        log_k    -10.4241
+        -delta_h +389.909 kcal/mol
+        -analytic -3.2583e+001 3.5113e-003 -1.2204e+004 1.6052e+001 1.9881e+006
+#       -Range: 0-300
+
+# Ba(Prop)+, Ba(CH3CH2CO2)+
+      + 1.0000 C2H5COOH + 1.0000 Ba+2  =  Ba(CH3CH2CO2)+  + 1.0000 H+
+        -llnl_gamma         3.0           
+        log_k    -4.7462
+        -delta_h +248.190 kcal/mol
+        -analytic -5.3032e+000 4.7638e-003 -2.1690e+003 1.1454e+000 3.1960e+005
+#       -Range: 0-300
+
+# Ba(Prop)2, Ba(CH3CH2CO2)2
+      + 2.0000 C2H5COOH + 1.0000 Ba+2  =  Ba(CH3CH2CO2)2  + 2.0000 H+
+        -llnl_gamma         3.0           
+        log_k    -9.823
+        -delta_h +368.336 kcal/mol
+        -analytic -1.3636e+001 2.7509e-004 -7.6760e+003 6.8362e+000 1.1194e+006
+#       -Range: 0-300
+
+# Benzene, C6H6
+    + 6.0000 HCO3- + 6.0000 H+  =  C6H6  + 3.0000 H2O  + 7.5 O2
+        -llnl_gamma           3.0
+        log_k    -537.502
+        -delta_h -12.23 kcal/mol
+        -analytic -4.7749E+03 -8.0212E-01 -6.4755E+02 1.8097E+03 -7.4941E-01
+#       -Range: 0-300
+
+# Benzoate, C7H5O2-
+    + 3.5000 CH3COOH  =  C7H5O2-  + 4.0000 H2O  + 1.0000 H+  + 0.5000 O2
+        -llnl_gamma           6.0
+        log_k    -4.2001
+        -delta_h +84.990 kcal/mol
+        -analytic -1.6676e+002 -3.8444e-002 -5.4403e+003 6.2663e+001 -8.4843e+001
+#       -Range: 0-300
+
+# Benzoic_acid, C7H6O2
+      + 3.5000 CH3COOH  =  C7H6O2  + 4.0000 H2O  + 0.5000 O2
+        -llnl_gamma           3.0
+        log_k    -534.1773
+        -delta_h +85.070 kcal/mol
+        -analytic 1.5144e+001 3.5834e-003 -1.3334e+004 -5.4195e+000 4.1964e+005
+#       -Range: 0-300
+
+# Butanal, CH3(CH2)2CHO
+      + 1.0000 C2H4 + 1.0000 CH3COOH  =  CH3(CH2)2CHO  + 0.5000 O2
+        -llnl_gamma           3.0
+        log_k    -406.1993
+        -delta_h +61.070 kcal/mol
+        -analytic -1.2090e+001 -8.7356e-004 -9.4627e+003 3.4311e+000 -1.4765e+002
+#       -Range: 0-300
+
+# Butanoate, C3H7COO-
+        + 1.0000 C3H7COOH  =  C3H7COO-  + 1.0000 H+
+        -llnl_gamma           4.0
+        log_k    -4.8085
+        -delta_h +128.630 kcal/mol
+        -analytic -8.2788e+001 -2.9877e-002 1.7558e+003 3.2727e+001 2.7421e+001
+#       -Range: 0-300
+
+# Butanoic_acid, C3H7COOH
+      + 4.0000 HCO3- + 4.0000 H+  =  C3H7COOH  + 5.0000 O2
+        -llnl_gamma           3.0
+        log_k    -358.9446
+        -delta_h +127.950 kcal/mol
+        -analytic -3.1892E+03 -5.4023E-01 -5.9261E+02 1.2095E+03 -3.5739E-01
+#       -Range: 0-300
+
+# Ca(Ala)+, Ca(C3H6NO2)+
+      + 1.0000 Ca+2 + 1.0000 C3H7NO2  =  Ca(C3H6NO2)+  + 1.0000 H+
+        -llnl_gamma         3.0           
+        log_k    -9.1245
+        -delta_h +247.083 kcal/mol
+        -analytic 1.6971e+001 9.5706e-003 -6.1936e+003 -5.4079e+000 4.6397e+005
+#       -Range: 0-300
+
+# Ca(Ala)2, Ca(C3H6NO2)2
+      + 2.0000 C3H7NO2 + 1.0000 Ca+2  =  Ca(C3H6NO2)2  + 2.0000 H+
+        -llnl_gamma         3.0           
+        log_k    -18.8192
+        -delta_h +364.714 kcal/mol
+        -analytic 2.3029e+001 8.5155e-003 -1.5061e+004 -3.5999e+000 1.3386e+006
+#       -Range: 0-300
+
+# Ca(But)+, Ca(CH3(CH2)2CO2)+
+      + 1.0000 Ca+2 + 1.0000 C3H7COOH  =  Ca(CH3(CH2)2CO2)+  + 1.0000 H+
+        -llnl_gamma         3.0           
+        log_k    -4.2976
+        -delta_h +257.034 kcal/mol
+        -analytic -2.5048e+001 1.5166e-003 -1.4808e+003 8.3797e+000 4.0411e+005
+#       -Range: 0-300
+
+# Ca(But)2, Ca(CH3(CH2)2CO2)2
+      + 2.0000 C3H7COOH + 1.0000 Ca+2  =  Ca(CH3(CH2)2CO2)2  + 2.0000 H+
+        -llnl_gamma         3.0           
+        log_k    -8.9955
+        -delta_h +384.411 kcal/mol
+        -analytic 2.0646e+000 5.8047e-003 -9.1382e+003 5.9558e-001 1.4594e+006
+#       -Range: 0-300
+
+# Ca(For)+, Ca(CHO2)+
+      + 1.0000 HCOOH + 1.0000 Ca+2  =  Ca(CHO2)+  + 1.0000 H+
+        -llnl_gamma         3.0           
+        log_k    -2.3229
+        -delta_h +231.998 kcal/mol
+        -analytic 2.9298e+000 9.5453e-004 -6.9686e+002 -1.7506e+000 1.0103e+005
+#       -Range: 0-300
+
+# Ca(For)2, Ca(CHO2)2
+      + 2.0000 HCOOH + 1.0000 Ca+2  =  Ca(CHO2)2  + 2.0000 H+
+        -llnl_gamma         3.0           
+        log_k    -5.2058
+        -delta_h +335.050 kcal/mol
+        -analytic 2.6958e+001 -7.2777e-005 -3.1911e+003 -1.0215e+001 3.4188e+005
+#       -Range: 0-300
+
+# Ca(Gly)+, Ca(C2H4NO2)+
+      + 1.0000 C2H5NO2 + 1.0000 Ca+2  =  Ca(C2H4NO2)+  + 1.0000 H+
+        -llnl_gamma         3.0           
+        log_k    -8.4281
+        -delta_h +238.629 kcal/mol
+        -analytic 9.6784e+000 9.2419e-003 -4.5102e+003 -3.5460e+000 2.7110e+005
+#       -Range: 0-300
+
+# Ca(Gly)2, Ca(C2H4NO2)2
+      + 2.0000 C2H5NO2 + 1.0000 Ca+2  =  Ca(C2H4NO2)2  + 2.0000 H+
+        -llnl_gamma         3.0           
+        log_k    -17.4463
+        -delta_h +347.942 kcal/mol
+        -analytic 4.7335e+001 1.2694e-002 -1.3050e+004 -1.4305e+001 9.4368e+005
+#       -Range: 0-300
+
+# Ca(Glyc)+, Ca(CH3OCO2)+
+      + 1.0000 C2H4O3 + 1.0000 Ca+2  =  Ca(CH3OCO2)+  + 1.0000 H+
+        -llnl_gamma         3.0           
+        log_k    -2.1836
+        -delta_h +285.318 kcal/mol
+        -analytic -6.6096e+000 1.5353e-003 -1.1777e+003 2.0325e+000 2.5764e+005
+#       -Range: 0-300
+
+# Ca(Glyc)2, Ca(CH3OCO2)2
+      + 2.0000 C2H4O3 + 1.0000 Ca+2  =  Ca(CH3OCO2)2  + 2.0000 H+
+        -llnl_gamma         3.0           
+        log_k    -4.777
+        -delta_h +441.481 kcal/mol
+        -analytic 1.5520e+001 2.3781e-003 -5.6732e+003 -4.6723e+000 8.5347e+005
+#       -Range: 0-300
+
+# Ca(Lac)+, Ca(CH3CH2OCO2)+
+      + 1.0000 C3H6O3 + 1.0000 Ca+2  =  Ca(CH3CH2OCO2)+  + 1.0000 H+
+        -llnl_gamma         3.0           
+        log_k    -2.4431
+        -delta_h +294.436 kcal/mol
+        -analytic -1.3975e+001 1.7379e-003 -1.2135e+003 4.6597e+000 3.1702e+005
+#       -Range: 0-300
+
+# Ca(Lac)2, Ca(CH3CH2OCO2)2
+      + 2.0000 C3H6O3 + 1.0000 Ca+2  =  Ca(CH3CH2OCO2)2  + 2.0000 H+
+        -llnl_gamma         3.0           
+        log_k    -5.2461
+        -delta_h +459.217 kcal/mol
+        -analytic -1.6205e+001 -2.3672e-004 -5.8180e+003 7.5258e+000 1.0619e+006
+#       -Range: 0-300
+
+# Ca(Pent)+, Ca(CH3(CH2)3CO2)+
+      + 1.0000 C4H9COOH + 1.0000 Ca+2  =  Ca(CH3(CH2)3CO2)+  + 1.0000 H+
+        -llnl_gamma         3.0           
+        log_k    -4.5674
+        -delta_h +263.187 kcal/mol
+        -analytic -3.1543e+001 3.4804e-003 -2.5576e+003 1.1076e+001 6.3392e+005
+#       -Range: 0-300
+
+# Ca(Pent)2, Ca(CH3(CH2)3CO2)2
+      + 2.0000 C4H9COOH + 1.0000 Ca+2  =  Ca(CH3(CH2)3CO2)2  + 2.0000 H+
+        -llnl_gamma         3.0           
+        log_k    -9.5042
+        -delta_h +396.159 kcal/mol
+        -analytic -3.4318e+001 6.3122e-003 -1.1437e+004 1.5421e+001 2.0603e+006
+#       -Range: 0-300
+
+# Ca(Prop)+, Ca(CH3CH2CO2)+
+      + 1.0000 C2H5COOH + 1.0000 Ca+2  =  Ca(CH3CH2CO2)+  + 1.0000 H+
+        -llnl_gamma         3.0           
+        log_k    -4.2163
+        -delta_h +251.925 kcal/mol
+        -analytic -1.1303e+001 2.9020e-003 -2.0209e+003 3.4533e+000 3.9745e+005
+#       -Range: 0-300
+
+# Ca(Prop)2, Ca(CH3CH2CO2)2
+      + 2.0000 C2H5COOH + 1.0000 Ca+2  =  Ca(CH3CH2CO2)2  + 2.0000 H+
+        -llnl_gamma         3.0           
+        log_k    -8.8533
+        -delta_h +374.653 kcal/mol
+        -analytic -2.1746e+001 2.3077e-003 -6.4906e+003 8.4496e+000 1.1644e+006
+#       -Range: 0-300
+
+# Cd(Ala)+, Cd(C3H6NO2)+
+      + 1.0000 Cd+2 + 1.0000 C3H7NO2  =  Cd(C3H6NO2)+  + 1.0000 H+
+        -llnl_gamma         3.0           
+        log_k    -5.3348
+        -delta_h +141.016 kcal/mol
+        -analytic -1.0583e+001 3.9676e-003 -4.0210e+003 5.0485e+000 4.5101e+005
+#       -Range: 0-300
+
+# Cd(Ala)2, Cd(C3H6NO2)2
+      + 2.0000 C3H7NO2 + 1.0000 Cd+2  =  Cd(C3H6NO2)2  + 2.0000 H+
+        -llnl_gamma         3.0           
+        log_k    -11.8894
+        -delta_h +263.420 kcal/mol
+        -analytic 2.5164e+001 8.5032e-003 -1.3671e+004 -4.0957e+000 1.4600e+006
+#       -Range: 0-300
+
+# Cd(But)+, Cd(CH3(CH2)2CO2)+
+      + 1.0000 Cd+2 + 1.0000 C3H7COOH  =  Cd(CH3(CH2)2CO2)+  + 1.0000 H+
+        -llnl_gamma         3.0           
+        log_k    -3.2875
+        -delta_h +147.174 kcal/mol
+        -analytic -2.4575e+001 -8.5197e-006 -1.6709e+003 8.7040e+000 4.7765e+005
+#       -Range: 0-300
+
+# Cd(But)2, Cd(CH3(CH2)2CO2)2
+      + 2.0000 C3H7COOH + 1.0000 Cd+2  =  Cd(CH3(CH2)2CO2)2  + 2.0000 H+
+        -llnl_gamma         3.0           
+        log_k    -6.976
+        -delta_h +276.419 kcal/mol
+        -analytic -5.3701e+000 4.5291e-003 -8.6471e+003 3.5125e+000 1.5458e+006
+#       -Range: 0-300
+
+# Cd(For)+, Cd(CHO2)+
+      + 1.0000 HCOOH + 1.0000 Cd+2  =  Cd(CHO2)+  + 1.0000 H+
+        -llnl_gamma         3.0           
+        log_k    -1.9131
+        -delta_h +121.320 kcal/mol
+        -analytic -5.5574e-001 -1.0359e-003 -8.1506e+002 -3.4199e-002 1.5786e+005
+#       -Range: 0-300
+
+# Cd(For)2, Cd(CHO2)2
+      + 2.0000 HCOOH + 1.0000 Cd+2  =  Cd(CHO2)2  + 2.0000 H+
+        -llnl_gamma         3.0           
+        log_k    -3.6658
+        -delta_h +226.403 kcal/mol
+        -analytic 2.2826e+000 -3.7353e-003 -1.8618e+003 -1.1085e+000 3.7009e+005
+#       -Range: 0-300
+
+# Cd(Gly)+, Cd(C2H4NO2)+
+      + 1.0000 C2H5NO2 + 1.0000 Cd+2  =  Cd(C2H4NO2)+  + 1.0000 H+
+        -llnl_gamma         3.0           
+        log_k    -5.0885
+        -delta_h +132.088 kcal/mol
+        -analytic -1.0697e+001 4.7244e-003 -2.8241e+003 4.2651e+000 2.7816e+005
+#       -Range: 0-300
+
+# Cd(Gly)2, Cd(C2H4NO2)2
+      + 2.0000 C2H5NO2 + 1.0000 Cd+2  =  Cd(C2H4NO2)2  + 2.0000 H+
+        -llnl_gamma         3.0           
+        log_k    -11.1564
+        -delta_h +246.607 kcal/mol
+        -analytic 1.7236e+001 8.4272e-003 -9.8265e+003 -3.4936e+000 9.5253e+005
+#       -Range: 0-300
+
+# Cd(Glyc)+, Cd(CH3OCO2)+
+      + 1.0000 C2H4O3 + 1.0000 Cd+2  =  Cd(CH3OCO2)+  + 1.0000 H+
+        -llnl_gamma         3.0           
+        log_k    -1.9637
+        -delta_h +174.381 kcal/mol
+        -analytic -2.7570e+000 5.5464e-004 -1.7718e+003 1.1165e+000 3.3942e+005
+#       -Range: 0-300
+
+# Cd(Glyc)2, Cd(CH3OCO2)2
+      + 2.0000 C2H4O3 + 1.0000 Cd+2  =  Cd(CH3OCO2)2  + 2.0000 H+
+        -llnl_gamma         3.0           
+        log_k    -4.3775
+        -delta_h +331.279 kcal/mol
+        -analytic 1.7413e+001 2.4215e-003 -6.1858e+003 -5.1146e+000 9.6988e+005
+#       -Range: 0-300
+
+# Cd(Lac)+, Cd(CH3CH2OCO2)+
+      + 1.0000 C3H6O3 + 1.0000 Cd+2  =  Cd(CH3CH2OCO2)+  + 1.0000 H+
+        -llnl_gamma         3.0           
+        log_k    -2.1631
+        -delta_h +183.519 kcal/mol
+        -analytic -1.3237e+001 2.9922e-004 -1.6309e+003 4.8863e+000 3.8920e+005
+#       -Range: 0-300
+
+# Cd(Lac)2, Cd(CH3CH2OCO2)2
+      + 2.0000 C3H6O3 + 1.0000 Cd+2  =  Cd(CH3CH2OCO2)2  + 2.0000 H+
+        -llnl_gamma         3.0           
+        log_k    -4.736
+        -delta_h +349.085 kcal/mol
+        -analytic -1.7558e+001 -6.8972e-004 -6.1408e+003 8.2844e+000 1.1691e+006
+#       -Range: 0-300
+
+# Cd(Pent)+, Cd(CH3(CH2)3CO2)+
+      + 1.0000 C4H9COOH + 1.0000 Cd+2  =  Cd(CH3(CH2)3CO2)+  + 1.0000 H+
+        -llnl_gamma         3.0           
+        log_k    -3.237
+        -delta_h +153.764 kcal/mol
+        -analytic -1.4232e+001 4.3507e-003 -3.5842e+003 5.3294e+000 7.6047e+005
+#       -Range: 0-300
+
+# Cd(Pent)2, Cd(CH3(CH2)3CO2)2
+      + 2.0000 C4H9COOH + 1.0000 Cd+2  =  Cd(CH3(CH2)3CO2)2  + 2.0000 H+
+        -llnl_gamma         3.0           
+        log_k    -7.0742
+        -delta_h +288.726 kcal/mol
+        -analytic -3.1302e+001 6.5168e-003 -1.1405e+004 1.4573e+001 2.1801e+006
+#       -Range: 0-300
+
+# Cd(Prop)+, Cd(CH3CH2CO2)+
+      + 1.0000 C2H5COOH + 1.0000 Cd+2  =  Cd(CH3CH2CO2)+  + 1.0000 H+
+        -llnl_gamma         3.0           
+        log_k    -3.0068
+        -delta_h +142.338 kcal/mol
+        -analytic -1.1700e+001 1.3228e-003 -2.0826e+003 4.0674e+000 4.6555e+005
+#       -Range: 0-300
+
+# Cd(Prop)2, Cd(CH3CH2CO2)2
+      + 2.0000 C2H5COOH + 1.0000 Cd+2  =  Cd(CH3CH2CO2)2  + 2.0000 H+
+        -llnl_gamma         3.0           
+        log_k    -6.5531
+        -delta_h +267.043 kcal/mol
+        -analytic -2.7887e+001 1.1740e-003 -6.0022e+003 1.0916e+001 1.2569e+006
+#       -Range: 0-300
+
+# Co(Ala)+, Co(C3H6NO2)+
+      + 1.0000 Co+2 + 1.0000 C3H7NO2  =  Co(C3H6NO2)+  + 1.0000 H+
+        -llnl_gamma         3.0           
+        log_k    -5.6449
+        -delta_h +136.245 kcal/mol
+        -analytic -6.6326e+000 4.2270e-003 -4.1512e+003 3.5761e+000 4.2801e+005
+#       -Range: 0-300
+
+# Co(Ala)2, Co(C3H6NO2)2
+      + 2.0000 C3H7NO2 + 1.0000 Co+2  =  Co(C3H6NO2)2  + 2.0000 H+
+        -llnl_gamma         3.0           
+        log_k    -12.3196
+        -delta_h +259.272 kcal/mol
+        -analytic 3.7901e+001 1.0752e-002 -1.3519e+004 -9.4658e+000 1.3658e+006
+#       -Range: 0-300
+
+# Co(But)+, Co(CH3(CH2)2CO2)+
+      + 1.0000 Co+2 + 1.0000 C3H7COOH  =  Co(CH3(CH2)2CO2)+  + 1.0000 H+
+        -llnl_gamma         3.0           
+        log_k    -3.0977
+        -delta_h +144.234 kcal/mol
+        -analytic -1.2926e+001 1.1374e-003 -1.9544e+003 4.2567e+000 4.9139e+005
+#       -Range: 0-300
+
+# Co(But)2, Co(CH3(CH2)2CO2)2
+      + 2.0000 C3H7COOH + 1.0000 Co+2  =  Co(CH3(CH2)2CO2)2  + 2.0000 H+
+        -llnl_gamma         3.0           
+        log_k    -6.806
+        -delta_h +274.655 kcal/mol
+        -analytic -1.7789e+001 3.3292e-003 -6.6509e+003 6.8084e+000 1.3765e+006
+#       -Range: 0-300
+
+# Co(For)+, Co(CHO2)+
+      + 1.0000 HCOOH + 1.0000 Co+2  =  Co(CHO2)+  + 1.0000 H+
+        -llnl_gamma         3.0           
+        log_k    -1.8934
+        -delta_h +118.148 kcal/mol
+        -analytic 3.4604e+000 -7.0163e-004 -6.4686e+002 -1.8241e+000 1.3725e+005
+#       -Range: 0-300
+
+# Co(For)2, Co(CHO2)2
+      + 2.0000 HCOOH + 1.0000 Co+2  =  Co(CHO2)2  + 2.0000 H+
+        -llnl_gamma         3.0           
+        log_k    -4.4259
+        -delta_h +223.371 kcal/mol
+        -analytic 4.6480e+000 -2.8123e-003 -9.5823e+002 -3.1486e+000 2.4710e+005
+#       -Range: 0-300
+
+# Co(Gly)+, Co(C2H4NO2)+
+      + 1.0000 C2H5NO2 + 1.0000 Co+2  =  Co(C2H4NO2)+  + 1.0000 H+
+        -llnl_gamma         3.0           
+        log_k    -4.7081
+        -delta_h +129.082 kcal/mol
+        -analytic -6.1033e+000 4.7861e-003 -2.7304e+003 2.4628e+000 2.7041e+005
+#       -Range: 0-300
+
+# Co(Gly)2, Co(C2H4NO2)2
+      + 2.0000 C2H5NO2 + 1.0000 Co+2  =  Co(C2H4NO2)2  + 2.0000 H+
+        -llnl_gamma         3.0           
+        log_k    -10.4666
+        -delta_h +243.427 kcal/mol
+        -analytic 3.7958e+001 1.1767e-002 -9.8791e+003 -1.1599e+001 8.8179e+005
+#       -Range: 0-300
+
+# Co(Glyc)+, Co(CH3OCO2)+
+      + 1.0000 C2H4O3 + 1.0000 Co+2  =  Co(CH3OCO2)+  + 1.0000 H+
+        -llnl_gamma         3.0           
+        log_k    -1.8538
+        -delta_h +171.331 kcal/mol
+        -analytic -5.3556e+000 -1.8875e-004 -1.2450e+003 1.7558e+000 3.0214e+005
+#       -Range: 0-300
+
+# Co(Glyc)2, Co(CH3OCO2)2
+      + 2.0000 C2H4O3 + 1.0000 Co+2  =  Co(CH3OCO2)2  + 2.0000 H+
+        -llnl_gamma         3.0           
+        log_k    -4.1774
+        -delta_h +329.556 kcal/mol
+        -analytic 2.1760e+000 8.7672e-004 -4.0049e+003 -8.2381e-001 7.8900e+005
+#       -Range: 0-300
+
+# Co(Lac)+, Co(CH3CH2OCO2)+
+      + 1.0000 C3H6O3 + 1.0000 Co+2  =  Co(CH3CH2OCO2)+  + 1.0000 H+
+        -llnl_gamma         3.0           
+        log_k    -2.5032
+        -delta_h +179.856 kcal/mol
+        -analytic -8.0185e+000 4.8796e-004 -1.7264e+003 2.7704e+000 3.8387e+005
+#       -Range: 0-300
+
+# Co(Lac)2, Co(CH3CH2OCO2)2
+      + 2.0000 C3H6O3 + 1.0000 Co+2  =  Co(CH3CH2OCO2)2  + 2.0000 H+
+        -llnl_gamma         3.0           
+        log_k    -5.2359
+        -delta_h +346.408 kcal/mol
+        -analytic 2.9324e+000 2.8527e-003 -6.1528e+003 -3.0383e-001 1.1020e+006
+#       -Range: 0-300
+
+# Co(Pent)+, Co(CH3(CH2)3CO2)+
+      + 1.0000 C4H9COOH + 1.0000 Co+2  =  Co(CH3(CH2)3CO2)+  + 1.0000 H+
+        -llnl_gamma         3.0           
+        log_k    -3.1571
+        -delta_h +150.673 kcal/mol
+        -analytic -2.2797e+001 2.4832e-003 -2.8121e+003 8.2127e+000 7.1396e+005
+#       -Range: 0-300
+
+# Co(Pent)2, Co(CH3(CH2)3CO2)2
+      + 2.0000 C4H9COOH + 1.0000 Co+2  =  Co(CH3(CH2)3CO2)2  + 2.0000 H+
+        -llnl_gamma         3.0           
+        log_k    -6.924
+        -delta_h +286.935 kcal/mol
+        -analytic -3.2956e+001 6.8817e-003 -1.0002e+004 1.3976e+001 2.0436e+006
+#       -Range: 0-300
+
+# Co(Prop)+, Co(CH3CH2CO2)+
+      + 1.0000 C2H5COOH + 1.0000 Co+2  =  Co(CH3CH2CO2)+  + 1.0000 H+
+        -llnl_gamma         3.0           
+        log_k    -3.5866
+        -delta_h +138.347 kcal/mol
+        -analytic -5.0563e+000 1.9295e-003 -2.2644e+003 1.3628e+000 4.5635e+005
+#       -Range: 0-300
+
+# Co(Prop)2, Co(CH3CH2CO2)2
+      + 2.0000 C2H5COOH + 1.0000 Co+2  =  Co(CH3CH2CO2)2  + 2.0000 H+
+        -llnl_gamma         3.0           
+        log_k    -7.6929
+        -delta_h +263.492 kcal/mol
+        -analytic -1.4853e+001 3.7021e-003 -5.7739e+003 4.9977e+000 1.1637e+006
+#       -Range: 0-300
+
+# Cu(Ala)+, Cu(C3H6NO2)+
+      + 1.0000 Cu+2 + 1.0000 C3H7NO2  =  Cu(C3H6NO2)+  + 1.0000 H+
+        -llnl_gamma         3.0           
+        log_k    -1.8545
+        -delta_h +109.970 kcal/mol
+        -analytic -1.1698e+001 4.4099e-003 -2.4550e+003 5.1251e+000 3.6414e+005
+#       -Range: 0-300
+
+# Cu(Ala)2, Cu(C3H6NO2)2
+      + 2.0000 C3H7NO2 + 1.0000 Cu+2  =  Cu(C3H6NO2)2  + 2.0000 H+
+        -llnl_gamma         3.0           
+        log_k    -5.3297
+        -delta_h +237.360 kcal/mol
+        -analytic -1.2813e+001 3.4309e-003 -8.8197e+003 9.0075e+000 1.2248e+006
+#       -Range: 0-300
+
+# Cu(But)+, Cu(CH3(CH2)2CO2)+
+      + 1.0000 Cu+2 + 1.0000 C3H7COOH  =  Cu(CH3(CH2)2CO2)+  + 1.0000 H+
+        -llnl_gamma         3.0           
+        log_k    -2.6982
+        -delta_h +114.768 kcal/mol
+        -analytic 1.9946e+000 3.2893e-003 -2.6114e+003 -1.1028e+000 5.1836e+005
+#       -Range: 0-300
+
+# Cu(But)2, Cu(CH3(CH2)2CO2)2
+      + 2.0000 C3H7COOH + 1.0000 Cu+2  =  Cu(CH3(CH2)2CO2)2  + 2.0000 H+
+        -llnl_gamma         3.0           
+        log_k    -6.0656
+        -delta_h +245.176 kcal/mol
+        -analytic -2.8831e+001 1.5210e-003 -6.1416e+003 1.1151e+001 1.3647e+006
+#       -Range: 0-300
+
+# Cu(For)+, CuCHO2+
+      + 1.0000 HCOOH + 1.0000 Cu+2  =  CuCHO2+  + 1.0000 H+
+        -llnl_gamma         3.0           
+        log_k    -1.7731
+        -delta_h +88.300 kcal/mol
+        -analytic 1.8727e+000 -1.0020e-003 -5.0154e+002 -1.1966e+000 1.1576e+005
+#       -Range: 0-300
+
+# Cu(For)2, Cu(CHO2)2
+      + 2.0000 HCOOH + 1.0000 Cu+2  =  Cu(CHO2)2  + 2.0000 H+
+        -llnl_gamma         3.0           
+        log_k    -4.206
+        -delta_h +193.183 kcal/mol
+        -analytic 7.4586e+000 -2.6644e-003 -1.3786e+003 -3.7935e+000 2.8017e+005
+#       -Range: 0-300
+
+# Cu(Gly)+, Cu(C2H4NO2)+
+      + 1.0000 C2H5NO2 + 1.0000 Cu+2  =  Cu(C2H4NO2)+  + 1.0000 H+
+        -llnl_gamma         3.0           
+        log_k    -1.208
+        -delta_h +102.408 kcal/mol
+        -analytic -1.2098e+001 4.5923e-003 -1.3603e+003 4.7714e+000 2.0346e+005
+#       -Range: 0-300
+
+# Cu(Gly)2, Cu(C2H4NO2)2
+      + 2.0000 C2H5NO2 + 1.0000 Cu+2  =  Cu(C2H4NO2)2  + 2.0000 H+
+        -llnl_gamma         3.0           
+        log_k    -3.7266
+        -delta_h +221.770 kcal/mol
+        -analytic -6.9393e+000 5.1196e-003 -5.7575e+003 5.0366e+000 7.6022e+005
+#       -Range: 0-300
+
+# Cu(Glyc)+, Cu(CH3OCO2)+
+      + 1.0000 C2H4O3 + 1.0000 Cu+2  =  Cu(CH3OCO2)+  + 1.0000 H+
+        -llnl_gamma         3.0           
+        log_k    -0.9434
+        -delta_h +142.561 kcal/mol
+        -analytic -8.4029e+000 -5.9451e-004 -7.5383e+002 2.8746e+000 2.7225e+005
+#       -Range: 0-300
+
+# Cu(Glyc)2, Cu(CH3OCO2)2
+      + 2.0000 C2H4O3 + 1.0000 Cu+2  =  Cu(CH3OCO2)2  + 2.0000 H+
+        -llnl_gamma         3.0           
+        log_k    -3.0075
+        -delta_h +300.664 kcal/mol
+        -analytic -9.6849e+000 -1.0687e-003 -3.3286e+003 3.8217e+000 7.7552e+005
+#       -Range: 0-300
+
+# Cu(Lac)+, Cu(CH3CH2OCO2)+
+      + 1.0000 C3H6O3 + 1.0000 Cu+2  =  Cu(CH3CH2OCO2)+  + 1.0000 H+
+        -llnl_gamma         3.0           
+        log_k    -1.3033
+        -delta_h +151.481 kcal/mol
+        -analytic -1.1811e+001 3.4701e-005 -1.0895e+003 4.1370e+000 3.4922e+005
+#       -Range: 0-300
+
+# Cu(Lac)2, Cu(CH3CH2OCO2)2
+      + 2.0000 C3H6O3 + 1.0000 Cu+2  =  Cu(CH3CH2OCO2)2  + 2.0000 H+
+        -llnl_gamma         3.0           
+        log_k    -3.5756
+        -delta_h +318.184 kcal/mol
+        -analytic -9.7842e+000 7.7321e-004 -5.2869e+003 4.6546e+000 1.0864e+006
+#       -Range: 0-300
+
+# Cu(Pent)+, Cu(CH3(CH2)3CO2)+
+      + 1.0000 C4H9COOH + 1.0000 Cu+2  =  Cu(CH3(CH2)3CO2)+  + 1.0000 H+
+        -llnl_gamma         3.0           
+        log_k    -2.7473
+        -delta_h +121.221 kcal/mol
+        -analytic -1.5283e+001 3.6782e-003 -3.0281e+003 5.4906e+000 7.1403e+005
+#       -Range: 0-300
+
+# Cu(Pent)2, Cu(CH3(CH2)3CO2)2
+      + 2.0000 C4H9COOH + 1.0000 Cu+2  =  Cu(CH3(CH2)3CO2)2  + 2.0000 H+
+        -llnl_gamma         3.0           
+        log_k    -6.1741
+        -delta_h +257.470 kcal/mol
+        -analytic -2.9542e+001 7.1204e-003 -1.0296e+004 1.3112e+001 2.0784e+006
+#       -Range: 0-300
+
+# Cu(Prop)+, Cu(CH3CH2CO2)+
+      + 1.0000 C2H5COOH + 1.0000 Cu+2  =  Cu(CH3CH2CO2)+  + 1.0000 H+
+        -llnl_gamma         3.0           
+        log_k    -2.6762
+        -delta_h +109.577 kcal/mol
+        -analytic -1.3220e+001 7.8363e-004 -1.4925e+003 4.3301e+000 4.1063e+005
+#       -Range: 0-300
+
+# Cu(Prop)2, Cu(CH3CH2CO2)2
+      + 2.0000 C2H5COOH + 1.0000 Cu+2  =  Cu(CH3CH2CO2)2  + 2.0000 H+
+        -llnl_gamma         3.0           
+        log_k    -6.0326
+        -delta_h +235.268 kcal/mol
+        -analytic -1.0718e+001 3.9487e-003 -5.8699e+003 3.9089e+000 1.2053e+006
+#       -Range: 0-300
+
+# Decanal, CH3(CH2)8CHO
+      + 4.0000 C2H4 + 1.0000 CH3COOH  =  CH3(CH2)8CHO  + 0.5000 O2
+        -llnl_gamma           3.0
+        log_k    -1058.134
+        -delta_h +95.290 kcal/mol
+        -analytic -7.6767e+001 -2.9579e-002 4.2940e+003 2.8063e+001 6.7027e+001
+#       -Range: 0-300
+
+# Decanoate, C10H19O2-
+      + 5.0000 CH3COOH  =  C10H19O2-  + 4.0000 O2  + 1.0000 H+
+        -llnl_gamma           4.0
+        log_k    -4.9185
+        -delta_h +162.700 kcal/mol
+        -analytic -3.1511e+002 -2.1029e-002 -7.6356e+004 1.0982e+002 -1.1914e+003
+#       -Range: 0-300
+
+# Decanoic_acid, C10H20O2
+        + 5.0000 CH3COOH  =  C10H20O2  + 4.0000 O2
+        -llnl_gamma           3.0
+        log_k    -1010.8207
+        -delta_h +162.200 kcal/mol
+        -analytic 1.9927e+002 4.5966e-002 -1.0812e+005 -7.0739e+001 2.1239e+006
+#       -Range: 0-300
+
+# Diglycine, C4H8N2O3
+        + 2.0000 C2H5NO2  =  C4H8N2O3  + 1.0000 H2O
+        -llnl_gamma           3.0
+        log_k    -2.5863
+        -delta_h +175.640 kcal/mol
+        -analytic -9.6588e+000 2.9406e-003 -1.1504e+003 3.1397e+000 2.0330e+005
+#       -Range: 0-300
+
+# Diketopiperazine, C4H6N2O2
+        + 2.0000 C2H5NO2  =  C4H6N2O2  + 2.0000 H2O
+        -llnl_gamma           3.0
+        log_k    -4.7063
+        -delta_h +99.300 kcal/mol
+        -analytic 3.4352e+000 4.6987e-003 -3.2032e+003 -4.8114e-001 2.1265e+005
+#       -Range: 0-300
+
+# Dodecanoate, C12H23O2-
+      + 6.0000 CH3COOH  =  C12H23O2-  + 5.0000 O2  + 1.0000 H+
+        -llnl_gamma           4.0
+        log_k    -4.9185
+        -delta_h -174.04 kcal/mol
+        -analytic 5.7006e+002 1.0646e-001 -1.5130e+005 -2.0765e+002 3.4121e+006
+#       -Range: 0-300
+
+# Dodecanoic_acid, C12H24O2
+        + 6.0000 CH3COOH  =  C12H24O2  + 5.0000 O2
+        -llnl_gamma           3.0
+        log_k    -1228.1689
+        -delta_h +173.540 kcal/mol
+        -analytic 6.5537e+002 1.1671e-001 -1.5726e+005 -2.3542e+002 3.8794e+006
+#       -Range: 0-300
+
+# Ethanamine, C2H5NH2
+    + 1.0000 NH3 + 2.0000 HCO3- + 2.0000 H+  =  C2H5NH2  + 3.0000 O2
+        -llnl_gamma           3.0
+        log_k    -223.647
+        -delta_h +23.830 kcal/mol
+        -analytic -1.9599E+03 -3.3677E-01 -5.4980E+02 7.4290E+02 -4.9475E-02
+#       -Range: 0-300
+
+# Ethane, C2H6
+    + 1.0000 H2O + 2.0000 HCO3- + 2.0000 H+  =  C2H6  + 3.5000 O2
+        -llnl_gamma           3.0
+        log_k    -254.5034
+        -delta_h +24.650 kcal/mol
+        -analytic -2.2475E+03 -3.8473E-01 -5.6009E+02 8.5243E+02 -1.2340E-01
+#       -Range: 0-300
+
+# Ethanol, C2H5OH
+    + 1.0000 H2O + 2.0000 HCO3- + 2.0000 H+  =  C2H5OH  + 3.0000 O2
+        -llnl_gamma           3.0
+        log_k    -224.1415
+        -delta_h +68.650 kcal/mol
+        -analytic -1.9805E+03 -3.3932E-01 -5.5095E+02 7.5133E+02 -5.5268E-02
+#       -Range: 0-300
+
+# Ethyne, C2H2
+    + 2.0000 HCO3- + 2.0000 H+  =  C2H2  + 1.0000 H2O  + 2.5000 O2
+        -llnl_gamma           3.0
+        log_k    -209.3843
+        -delta_h -50.7 kcal/mol
+        -analytic -1.8747E+03 -3.1966E-01 -5.4744E+02 7.1215E+02 -3.1389E-02
+#       -Range: 0-300
+
+# Ethylacetate, CH3COOCH2CH3
+        + 1.0000 C2H4 + 1.0000 CH3COOH  =  CH3COOCH2CH3
+        -llnl_gamma           3.0
+        log_k    +2.9247
+        -delta_h +116.840 kcal/mol
+        -analytic -1.2558e+001 -3.4591e-003 2.2166e+003 3.6667e+000 3.4592e+001
+#       -Range: 0-300
+
+# Ethylbenzene, C6H5C2H5
+#      + 4.0000 C6H6 + 3.0000 H2O  =  C6H5C2H5  + 1.5000 O2
+#	does not balance
+#        -llnl_gamma           3.0
+#        log_k    -2256.5242
+#        -delta_h +2.500 kcal/mol
+#        -analytic 2.7546e+002 5.0556e-002 -4.5964e+004 -1.0201e+002 8.4857e+005
+#       -Range: 0-300
+
+# Eu(Ala)+, Eu(C3H6NO2)+
+      + 1.0000 Eu+2 + 1.0000 C3H7NO2  =  Eu(C3H6NO2)+  + 1.0000 H+
+        -llnl_gamma         3.0           
+        log_k    -9.2139
+        -delta_h +242.060 kcal/mol
+        -analytic 1.4058e+001 1.0581e-002 -6.6420e+003 -4.0654e+000 5.2699e+005
+#       -Range: 0-300
+
+# Eu(Ala)2, Eu(C3H6NO2)2
+      + 2.0000 C3H7NO2 + 1.0000 Eu+2  =  Eu(C3H6NO2)2  + 2.0000 H+
+        -llnl_gamma         3.0           
+        log_k    -18.7503
+        -delta_h +358.510 kcal/mol
+        -analytic 1.3352e+001 7.6973e-003 -1.7130e+004 1.7787e+000 1.6606e+006
+#       -Range: 0-300
+
+# Eu(But)+, Eu(CH3(CH2)2CO2)+
+      + 1.0000 Eu+2 + 1.0000 C3H7COOH  =  Eu(CH3(CH2)2CO2)+  + 1.0000 H+
+        -llnl_gamma         3.0           
+        log_k    -4.538
+        -delta_h +251.804 kcal/mol
+        -analytic -1.5879e+001 3.8795e-003 -2.7555e+003 5.4947e+000 5.2007e+005
+#       -Range: 0-300
+
+# Eu(But)+2, Eu(CH3(CH2)2CO2)+2
+      + 1.0000 Eu+3 + 1.0000 C3H7COOH  =  Eu(CH3(CH2)2CO2)+2  + 1.0000 H+
+        -llnl_gamma         3.0           
+        log_k    -2.048
+        -delta_h +276.036 kcal/mol
+        -analytic -9.7855e+000 1.8979e-003 -2.3175e+003 3.4425e+000 5.7272e+005
+#       -Range: 0-300
+
+# Eu(But)2, Eu(CH3(CH2)2CO2)2
+      + 2.0000 C3H7COOH + 1.0000 Eu+2  =  Eu(CH3(CH2)2CO2)2  + 2.0000 H+
+        -llnl_gamma         3.0           
+        log_k    -9.5254
+        -delta_h +377.392 kcal/mol
+        -analytic 1.1271e+001 7.7268e-003 -1.2418e+004 -8.4949e-001 1.8391e+006
+#       -Range: 0-300
+
+# Eu(But)2+, Eu(CH3(CH2)2CO2)2+
+      + 2.0000 C3H7COOH + 1.0000 Eu+3  =  Eu(CH3(CH2)2CO2)2+  + 2.0000 H+
+        -llnl_gamma         3.0           
+        log_k    -4.876
+        -delta_h +405.964 kcal/mol
+        -analytic -3.4218e+000 7.6886e-003 -6.2895e+003 1.1718e+000 1.2875e+006
+#       -Range: 0-300
+
+# Eu(For)+, EuCHO2+
+      + 1.0000 HCOOH + 1.0000 Eu+2  =  EuCHO2+  + 1.0000 H+
+        -llnl_gamma         3.0           
+        log_k    -2.353
+        -delta_h +227.054 kcal/mol
+        -analytic -3.3218e+000 9.1062e-004 -1.1082e+003 9.9294e-001 1.7476e+005
+#       -Range: 0-300
+
+# Eu(For)+2, EuCHO2+2
+      + 1.0000 HCOOH + 1.0000 Eu+3  =  EuCHO2+2  + 1.0000 H+
+        -llnl_gamma         3.0           
+        log_k    -0.9632
+        -delta_h +249.786 kcal/mol
+        -analytic 1.3475e+000 -5.3304e-004 -7.1045e+002 -7.9702e-001 1.9639e+005
+#       -Range: 0-300
+
+# Eu(For)2, Eu(CHO2)2
+      + 2.0000 HCOOH + 1.0000 Eu+2  =  Eu(CHO2)2  + 2.0000 H+
+        -llnl_gamma         3.0           
+        log_k    -4.7961
+        -delta_h +329.314 kcal/mol
+        -analytic 2.0204e+001 -4.0598e-004 -5.2985e+003 -5.9131e+000 6.6991e+005
+#       -Range: 0-300
+
+# Eu(For)2+, Eu(CHO2)2+
+      + 2.0000 HCOOH + 1.0000 Eu+3  =  Eu(CHO2)2+  + 2.0000 H+
+        -llnl_gamma         3.0           
+        log_k    -2.7158
+        -delta_h +354.544 kcal/mol
+        -analytic 4.1316e+000 -3.0069e-003 -3.8235e+002 -2.6986e+000 1.7945e+005
+#       -Range: 0-300
+
+# Eu(Gly)+, Eu(C2H4NO2)+
+      + 1.0000 C2H5NO2 + 1.0000 Eu+2  =  Eu(C2H4NO2)+  + 1.0000 H+
+        -llnl_gamma         3.0           
+        log_k    -8.1283
+        -delta_h +234.136 kcal/mol
+        -analytic -1.3352e+001 7.3561e-003 -3.7321e+003 5.0576e+000 2.7090e+005
+#       -Range: 0-300
+
+# Eu(Gly)2, Eu(C2H4NO2)2
+      + 2.0000 C2H5NO2 + 1.0000 Eu+2  =  Eu(C2H4NO2)2  + 2.0000 H+
+        -llnl_gamma         3.0           
+        log_k    -16.5066
+        -delta_h +342.929 kcal/mol
+        -analytic 2.6146e+001 1.0368e-002 -1.4175e+004 -4.8232e+000 1.2226e+006
+#       -Range: 0-300
+
+# Eu(Glyc)+, Eu(CH3OCO2)+
+      + 1.0000 C2H4O3 + 1.0000 Eu+2  =  Eu(CH3OCO2)+  + 1.0000 H+
+        -llnl_gamma         3.0           
+        log_k    -2.5333
+        -delta_h +279.938 kcal/mol
+        -analytic -1.1341e+001 1.8436e-003 -1.7310e+003 4.1823e+000 3.3141e+005
+#       -Range: 0-300
+
+# Eu(Glyc)2, Eu(CH3OCO2)2
+      + 2.0000 C2H4O3 + 1.0000 Eu+2  =  Eu(CH3OCO2)2  + 2.0000 H+
+        -llnl_gamma         3.0           
+        log_k    -5.757
+        -delta_h +433.849 kcal/mol
+        -analytic 2.6027e+000 1.1080e-003 -7.8729e+003 1.8735e+000 1.1647e+006
+#       -Range: 0-300
+
+# Eu(Lac)+, Eu(CH3CH2OCO2)+
+      + 1.0000 C3H6O3 + 1.0000 Eu+2  =  Eu(CH3CH2OCO2)+  + 1.0000 H+
+        -llnl_gamma         3.0           
+        log_k    -2.9328
+        -delta_h +288.803 kcal/mol
+        -analytic -6.8714e+000 3.8415e-003 -2.4462e+003 2.5210e+000 4.2462e+005
+#       -Range: 0-300
+
+# Eu(Lac)2, Eu(CH3CH2OCO2)2
+      + 2.0000 C3H6O3 + 1.0000 Eu+2  =  Eu(CH3CH2OCO2)2  + 2.0000 H+
+        -llnl_gamma         3.0           
+        log_k    -6.0656
+        -delta_h +451.723 kcal/mol
+        -analytic 1.5690e+000 2.8366e-003 -9.6953e+003 3.0359e+000 1.4716e+006
+#       -Range: 0-300
+
+# Eu(Pent)+, Eu(CH3(CH2)3CO2)+
+      + 1.0000 C4H9COOH + 1.0000 Eu+2  =  Eu(CH3(CH2)3CO2)+  + 1.0000 H+
+        -llnl_gamma         3.0           
+        log_k    -4.8569
+        -delta_h +257.888 kcal/mol
+        -analytic -1.8827e+001 6.5719e-003 -3.9749e+003 6.8334e+000 7.5209e+005
+#       -Range: 0-300
+
+# Eu(Pent)+2, Eu(CH3(CH2)3CO2)+2
+      + 1.0000 C4H9COOH + 1.0000 Eu+3  =  Eu(CH3(CH2)3CO2)+2  + 1.0000 H+
+        -llnl_gamma         3.0           
+        log_k    -2.0773
+        -delta_h +282.516 kcal/mol
+        -analytic -3.0633e+001 1.5481e-003 -2.5917e+003 1.1399e+001 7.6469e+005
+#       -Range: 0-300
+
+# Eu(Pent)2+, Eu(CH3(CH2)3CO2)2+
+      + 2.0000 C4H9COOH + 1.0000 Eu+3  =  Eu(CH3(CH2)3CO2)2+  + 2.0000 H+
+        -llnl_gamma         3.0           
+        log_k    -4.9441
+        -delta_h +418.206 kcal/mol
+        -analytic -3.7682e+001 1.0658e-002 -8.0528e+003 1.4565e+001 1.8292e+006
+#       -Range: 0-300
+
+# Eu(Prop)+, Eu(CH3CH2CO2)+
+      + 1.0000 C2H5COOH + 1.0000 Eu+2  =  Eu(CH3CH2CO2)+  + 1.0000 H+
+        -llnl_gamma         3.0           
+        log_k    -4.3262
+        -delta_h +246.872 kcal/mol
+        -analytic -1.9603e+001 2.7407e-003 -2.2921e+003 6.8757e+000 4.5820e+005
+#       -Range: 0-300
+
+# Eu(Prop)+2, Eu(CH3CH2CO2)+2
+      + 1.0000 C2H5COOH + 1.0000 Eu+3  =  Eu(CH3CH2CO2)+2  + 1.0000 H+
+        -llnl_gamma         3.0           
+        log_k    -2.0363
+        -delta_h +270.831 kcal/mol
+        -analytic -1.0272e+001 1.5651e-003 -1.9970e+003 3.5396e+000 5.0897e+005
+#       -Range: 0-300
+
+# Eu(Prop)2, Eu(CH3CH2CO2)2
+      + 2.0000 C2H5COOH + 1.0000 Eu+2  =  Eu(CH3CH2CO2)2  + 2.0000 H+
+        -llnl_gamma         3.0           
+        log_k    -9.3927
+        -delta_h +367.621 kcal/mol
+        -analytic 4.1333e-001 5.9591e-003 -1.0532e+004 2.3781e+000 1.5907e+006
+#       -Range: 0-300
+
+# Eu(Prop)2+, Eu(CH3CH2CO2)2+
+      + 2.0000 C2H5COOH + 1.0000 Eu+3  =  Eu(CH3CH2CO2)2+  + 2.0000 H+
+        -llnl_gamma         3.0           
+        log_k    -4.8628
+        -delta_h +396.115 kcal/mol
+        -analytic -1.7270e+001 4.2004e-003 -4.5560e+003 5.8571e+000 1.0648e+006
+#       -Range: 0-300
+
+# Fe(Ala)+, Fe(C3H6NO2)+
+      + 1.0000 Fe+2 + 1.0000 C3H7NO2  =  Fe(C3H6NO2)+  + 1.0000 H+
+        -llnl_gamma         3.0           
+        log_k    -5.4374
+        -delta_h +145.225 kcal/mol
+        -analytic -6.8881e-001 4.8406e-003 -4.2771e+003 1.2355e+000 4.5422e+005
+#       -Range: 0-300
+
+# Fe(Ala)2, Fe(C3H6NO2)2
+      + 2.0000 C3H7NO2 + 1.0000 Fe+2  =  Fe(C3H6NO2)2  + 2.0000 H+
+        -llnl_gamma         3.0           
+        log_k    -12.0822
+        -delta_h +268.535 kcal/mol
+        -analytic 1.0817e+001 7.0057e-003 -1.1636e+004 -9.2499e-002 1.2704e+006
+#       -Range: 0-300
+
+# Fe(But)+, Fe(CH3(CH2)2CO2)+
+      + 1.0000 Fe+2 + 1.0000 C3H7COOH  =  Fe(CH3(CH2)2CO2)+  + 1.0000 H+
+        -llnl_gamma         3.0           
+        log_k    -3.2003
+        -delta_h +151.642 kcal/mol
+        -analytic -1.1468e+001 1.5002e-003 -2.0030e+003 3.6750e+000 4.8551e+005
+#       -Range: 0-300
+
+# Fe(But)2, Fe(CH3(CH2)2CO2)2
+      + 2.0000 C3H7COOH + 1.0000 Fe+2  =  Fe(CH3(CH2)2CO2)2  + 2.0000 H+
+        -llnl_gamma         3.0           
+        log_k    -6.998
+        -delta_h +281.765 kcal/mol
+        -analytic -2.8364e+001 1.7011e-003 -6.1151e+003 1.0670e+001 1.3334e+006
+#       -Range: 0-300
+
+# Fe(For)+, FeCHO2+
+      + 1.0000 HCOOH + 1.0000 Fe+2  =  FeCHO2+  + 1.0000 H+
+        -llnl_gamma         3.0           
+        log_k    -1.9256
+        -delta_h +125.651 kcal/mol
+        -analytic -4.2844e-001 -1.1907e-003 -4.0278e+002 -4.4791e-001 1.1757e+005
+#       -Range: 0-300
+
+# Fe(For)2, Fe(CHO2)2
+      + 2.0000 HCOOH + 1.0000 Fe+2  =  Fe(CHO2)2  + 2.0000 H+
+        -llnl_gamma         3.0           
+        log_k    -4.4889
+        -delta_h +230.658 kcal/mol
+        -analytic 2.6286e+000 -3.2750e-003 -8.7717e+002 -2.3516e+000 2.3378e+005
+#       -Range: 0-300
+
+# Fe(Gly)+, Fe(C2H4NO2)+
+      + 1.0000 C2H5NO2 + 1.0000 Fe+2  =  Fe(C2H4NO2)+  + 1.0000 H+
+        -llnl_gamma         3.0           
+        log_k    -5.4609
+        -delta_h +134.682 kcal/mol
+        -analytic -1.5456e+001 3.9367e-003 -2.4338e+003 5.8876e+000 2.1566e+005
+#       -Range: 0-300
+
+# Fe(Gly)2, Fe(C2H4NO2)2
+      + 2.0000 C2H5NO2 + 1.0000 Fe+2  =  Fe(C2H4NO2)2  + 2.0000 H+
+        -llnl_gamma         3.0           
+        log_k    -12.0191
+        -delta_h +248.527 kcal/mol
+        -analytic -4.9791e+000 5.5006e-003 -7.9837e+003 3.9747e+000 7.3594e+005
+#       -Range: 0-300
+
+# Fe(Glyc)+, Fe(CH3OCO2)+
+      + 1.0000 C2H4O3 + 1.0000 Fe+2  =  Fe(CH3OCO2)+  + 1.0000 H+
+        -llnl_gamma         3.0           
+        log_k    -1.6566
+        -delta_h +179.149 kcal/mol
+        -analytic -1.1315e+001 -1.3546e-003 -9.1265e+002 4.0008e+000 2.8737e+005
+#       -Range: 0-300
+
+# Fe(Glyc)2, Fe(CH3OCO2)2
+      + 2.0000 C2H4O3 + 1.0000 Fe+2  =  Fe(CH3OCO2)2  + 2.0000 H+
+        -llnl_gamma         3.0           
+        log_k    -3.8197
+        -delta_h +337.416 kcal/mol
+        -analytic -2.4214e+001 -3.9432e-003 -2.6649e+003 9.0425e+000 7.2466e+005
+#       -Range: 0-300
+
+# Fe(Lac)+, Fe(CH3CH2OCO2)+
+      + 1.0000 C3H6O3 + 1.0000 Fe+2  =  Fe(CH3CH2OCO2)+  + 1.0000 H+
+        -llnl_gamma         3.0           
+        log_k    -1.7453
+        -delta_h +188.437 kcal/mol
+        -analytic -1.4649e+001 -2.7787e-004 -1.0617e+003 5.0960e+000 3.5122e+005
+#       -Range: 0-300
+
+# Fe(Lac)2, Fe(CH3CH2OCO2)2
+      + 2.0000 C3H6O3 + 1.0000 Fe+2  =  Fe(CH3CH2OCO2)2  + 2.0000 H+
+        -llnl_gamma         3.0           
+        log_k    -3.9788
+        -delta_h +355.495 kcal/mol
+        -analytic -1.6235e+001 -4.1634e-005 -4.7223e+003 6.6708e+000 1.0336e+006
+#       -Range: 0-300
+
+# Fe(Pent)+, Fe(CH3(CH2)3CO2)+
+      + 1.0000 C4H9COOH + 1.0000 Fe+2  =  Fe(CH3(CH2)3CO2)+  + 1.0000 H+
+        -llnl_gamma         3.0           
+        log_k    -3.2802
+        -delta_h +158.054 kcal/mol
+        -analytic -2.6685e+001 2.0954e-003 -2.5680e+003 9.5548e+000 6.9089e+005
+#       -Range: 0-300
+
+# Fe(Pent)2, Fe(CH3(CH2)3CO2)2
+      + 2.0000 C4H9COOH + 1.0000 Fe+2  =  Fe(CH3(CH2)3CO2)2  + 2.0000 H+
+        -llnl_gamma         3.0           
+        log_k    -7.1571
+        -delta_h +293.990 kcal/mol
+        -analytic -4.2465e+001 5.3731e-003 -9.5476e+003 1.7464e+001 2.0055e+006
+#       -Range: 0-300
+
+# Fe(Prop)+, Fe(CH3CH2CO2)+
+      + 1.0000 C2H5COOH + 1.0000 Fe+2  =  Fe(CH3CH2CO2)+  + 1.0000 H+
+        -llnl_gamma         3.0           
+        log_k    -3.289
+        -delta_h +146.301 kcal/mol
+        -analytic -7.3746e+000 1.6930e-003 -2.0030e+003 2.1641e+000 4.4097e+005
+#       -Range: 0-300
+
+# Fe(Prop)2, Fe(CH3CH2CO2)2
+      + 2.0000 C2H5COOH + 1.0000 Fe+2  =  Fe(CH3CH2CO2)2  + 2.0000 H+
+        -llnl_gamma         3.0           
+        log_k    -7.1556
+        -delta_h +271.598 kcal/mol
+        -analytic -1.9694e+001 2.8321e-003 -5.3596e+003 6.8142e+000 1.1417e+006
+#       -Range: 0-300
+
+# Formaldehyde, HCHO
+      + 1.0000 CH3COOH  =  HCHO  + 0.5000 C2H4  + 0.5000 O2
+        -llnl_gamma           3.0
+        log_k    -86.5725
+        -delta_h +33.890 kcal/mol
+        -analytic 1.3515e+002 2.8915e-002 -2.5168e+004 -4.9725e+001 4.2808e+005
+#       -Range: 0-300
+
+# Formate, HCOO-
+        + 1.0000 HCOOH  =  HCOO-  + 1.0000 H+
+        -llnl_gamma           3.5
+        log_k    -3.753
+        -delta_h +101.680 kcal/mol
+        -analytic -9.4187e+001 -3.4616e-002 1.8918e+003 3.8145e+001 2.9547e+001
+#       -Range: 0-300
+
+# Formic_acid, HCOOH
+      HCO3- + H+ 1.0000  =  HCOOH  + 0.5O2 
+        -llnl_gamma           3.0
+        log_k    -39.0524
+        -delta_h +101.680 kcal/mol
+        -analytic -3.4508E+02 -4.9133E-02 -4.9396E+02 1.3024E+02 3.5416E-01
+#       -Range: 0-300
+
+# Gd(But)+2, Gd(CH3(CH2)2CO2)+2
+      + 1.0000 Gd+3 + 1.0000 C3H7COOH  =  Gd(CH3(CH2)2CO2)+2  + 1.0000 H+
+        -llnl_gamma         3.0           
+        log_k    -2.1778
+        -delta_h +294.884 kcal/mol
+        -analytic -9.4460e+000 2.4870e-003 -2.3699e+003 3.2918e+000 5.6419e+005
+#       -Range: 0-300
+
+# Gd(But)2+, Gd(CH3(CH2)2CO2)2+
+      + 2.0000 C3H7COOH + 1.0000 Gd+3  =  Gd(CH3(CH2)2CO2)2+  + 2.0000 H+
+        -llnl_gamma         3.0           
+        log_k    -5.1157
+        -delta_h +424.078 kcal/mol
+        -analytic -1.4589e+001 7.2722e-003 -5.7356e+003 5.1448e+000 1.2310e+006
+#       -Range: 0-300
+
+# Gd(For)+2, GdCHO2+2
+      + 1.0000 Gd+3 + 1.0000 HCOOH  =  GdCHO2+2  + 1.0000 H+
+        -llnl_gamma         3.0           
+        log_k    -1.0929
+        -delta_h +268.634 kcal/mol
+        -analytic -6.8541e-001 -3.3966e-004 -6.4856e+002 -7.2227e-002 1.8259e+005
+#       -Range: 0-300
+
+# Gd(For)2+, Gd(CHO2)2+
+      + 2.0000 HCOOH + 1.0000 Gd+3  =  Gd(CHO2)2+  + 2.0000 H+
+        -llnl_gamma         3.0           
+        log_k    -2.9562
+        -delta_h +372.659 kcal/mol
+        -analytic -3.5152e+000 -3.2979e-003 -1.3266e+002 1.3417e-001 1.4806e+005
+#       -Range: 0-300
+
+# Gd(Pent)+2, Gd(CH3(CH2)3CO2)+2
+      + 1.0000 C4H9COOH + 1.0000 Gd+3  =  Gd(CH3(CH2)3CO2)+2  + 1.0000 H+
+        -llnl_gamma         3.0           
+        log_k    -2.2071
+        -delta_h +301.364 kcal/mol
+        -analytic -2.8290e+001 2.4126e-003 -2.7617e+003 1.0531e+001 7.6352e+005
+#       -Range: 0-300
+
+# Gd(Pent)2+, Gd(CH3(CH2)3CO2)2+
+      + 2.0000 C4H9COOH + 1.0000 Gd+3  =  Gd(CH3(CH2)3CO2)2+  + 2.0000 H+
+        -llnl_gamma         3.0           
+        log_k    -5.1846
+        -delta_h +436.320 kcal/mol
+        -analytic -5.3965e+001 9.5419e-003 -7.2168e+003 2.0378e+001 1.7572e+006
+#       -Range: 0-300
+
+# Gd(Prop)+2, GdCH3CH2CO2+2
+      + 1.0000 C2H5COOH + 1.0000 Gd+3  =  GdCH3CH2CO2+2  + 1.0000 H+
+        -llnl_gamma         3.0           
+        log_k    -2.1763
+        -delta_h +289.666 kcal/mol
+        -analytic -1.7869e+001 1.0366e-003 -1.6096e+003 6.2464e+000 4.7496e+005
+#       -Range: 0-300
+
+# Gd(Prop)2+, Gd(CH3CH2CO2)2+
+      + 2.0000 C2H5COOH + 1.0000 Gd+3  =  Gd(CH3CH2CO2)2+  + 2.0000 H+
+        -llnl_gamma         3.0           
+        log_k    -5.1127
+        -delta_h +414.216 kcal/mol
+        -analytic -4.1151e+001 1.7684e-003 -3.3631e+003 1.4486e+001 9.7618e+005
+#       -Range: 0-300
+
+# Glutamic_acid, C5H9NO4
+    + 2.5000 C2H5NO2 + 0.5000 H2O  =  C5H9NO4  + 1.5000 NH3  + 0.7500 O2
+        -llnl_gamma         3.0           3.0
+        log_k    -321.9443
+        -delta_h +232.000 kcal/mol
+        -analytic 1.3643e+002 3.2714e-002 -2.5437e+004 -4.8787e+001 7.4165e+005
+#       -Range: 0-300
+
+# Glutamine, C5H10N2O3
+    + 2.5000 C2H5NO2  =  C5H10N2O3  + 0.7500 O2  + 0.5000 H2O  + 0.5000 NH3
+        -llnl_gamma           3.0
+        log_k    +2.8622
+        -delta_h +192.330 kcal/mol
+        -analytic 8.7755e+001 2.3462e-002 -2.1760e+004 -3.1651e+001 7.0288e+005
+#       -Range: 0-300
+
+# Glutarate, C5H6O4-2
+      + 2.5000 CH3COOH  =  C5H6O4-2  + 2.0000 H+  + 1.0000 H2O
+        -llnl_gamma           4.0
+        log_k    -9.7563
+        -delta_h +224.140 kcal/mol
+        -analytic -1.3762e+002 -7.5681e-002 1.3347e+003 5.7954e+001 2.0867e+001
+#       -Range: 0-300
+
+# Glutaric_acid, C5H8O4
+        + 2.5000 CH3COOH  =  C5H8O4  + 1.0000 H2O
+        -llnl_gamma           3.0
+        log_k    -357.4964
+        -delta_h +223.440 kcal/mol
+        -analytic -9.9184e+000 -1.0441e-002 -1.9203e+001 4.2761e+000 -2.9671e-001
+#       -Range: 0-300
+
+# Glycine, C2H5NO2
+  + 1.0000 NH3 + 2.0000 HCO3- + 2.0000 H+  =  C2H5NO2  + 1.0000 H2O  + 1.5000 O2
+        -llnl_gamma           3.0
+        log_k    -108.1715
+        -delta_h +122.846 kcal/mol
+        -analytic -9.2863E+02 -1.5296E-01 -5.1446E+02 3.5064E+02 2.0391E-01
+#       -Range: 0-300
+
+# Glycolate, C2H3O3-
+        + 1.0000 C2H4O3  =  C2H3O3-  + 1.0000 H+
+        -llnl_gamma           4.0
+        log_k    -3.8336
+        -delta_h +154.700 kcal/mol
+        -analytic -9.9557e+001 -3.6800e-002 1.9551e+003 4.0462e+001 3.0537e+001
+#       -Range: 0-300
+
+# Glycolic_acid, C2H4O3
+      + 2.0000 HCO3- + 2.0000 H+  =  C2H4O3  + 1.5000 O2
+        -llnl_gamma           3.0
+        log_k    -117.3507
+        -delta_h +154.890 kcal/mol
+        -analytic -1.0189E+03 -1.6160E-01 -5.1773E+02 3.8447E+02 1.7876E-01
+#       -Range: 0-300
+
+# H-Adipate, C6H9O4-
+    + 3.0000 CH3COOH  =  C6H9O4-  + 1.0000 H+  + 1.0000 H2O  + 0.5000 O2
+        -llnl_gamma           4.0
+        log_k    -4.4127
+        -delta_h +227.130 kcal/mol
+        -analytic -5.8686e+001 -2.8724e-002 -1.0743e+004 2.3135e+001 -1.6761e+002
+#       -Range: 0-300
+
+# H-Azelate, C9H15O4-
+    + 4.5000 CH3COOH  =  C9H15O4-  + 2.0000 O2  + 1.0000 H+  + 1.0000 H2O
+        -llnl_gamma           4.0
+        log_k    -4.5226
+        -delta_h +240.970 kcal/mol
+        -analytic 2.2650e+002 2.5261e-002 -6.2618e+004 -8.1084e+001 1.3566e+006
+#       -Range: 0-300
+
+# H-Glutarate, C5H7O4-
+      + 2.5000 CH3COOH  =  C5H7O4-  + 1.0000 H+  + 1.0000 H2O
+        -llnl_gamma           4.0
+        log_k    -4.3394
+        -delta_h +223.570 kcal/mol
+        -analytic -4.0300e+001 -3.0858e-002 -9.3931e+001 1.7357e+001 -1.4538e+000
+#       -Range: 0-300
+
+# H-Malonate, C3H3O4-
+    + 1.5000 CH3COOH + 1.0000 O2  =  C3H3O4-  + 1.0000 H+  + 1.0000 H2O
+        -llnl_gamma           4.0
+        log_k    -2.8513
+        -delta_h +207.850 kcal/mol
+        -analytic -5.6715e+000 -3.3611e-002 1.9552e+004 6.4983e+000 3.0509e+002
+#       -Range: 0-300
+
+# H-Oxalate, C2HO4-
+    + 1.5000 O2 + 1.0000 CH3COOH  =  C2HO4-  + 1.0000 H+  + 1.0000 H2O
+        -llnl_gamma           4.0
+        log_k    -1.2703
+        -delta_h +195.600 kcal/mol
+        -analytic 1.3266e+001 -3.3064e-002 2.8427e+004 0.0000e+000 0.0000e+000
+#       -Range: 0-300
+
+# H-Pimelate, C7H11O4-
+    + 3.5000 CH3COOH  =  C7H11O4-  + 1.0000 H+  + 1.0000 H2O  + 1.0000 O2
+        -llnl_gamma           4.0
+        log_k    -4.486
+        -delta_h +234.040 kcal/mol
+        -analytic -7.7415e+001 -2.6046e-002 -2.0605e+004 2.8981e+001 -3.2150e+002
+#       -Range: 0-300
+
+# H-Sebacate, C10H17O4-
+    + 5.0000 CH3COOH  =  C10H17O4-  + 2.5000 O2  + 1.0000 H+  + 1.0000 H2O
+        -llnl_gamma           4.0
+        log_k    -4.5446
+        -delta_h +246.230 kcal/mol
+        -analytic -1.5704e+002 -1.8900e-002 -5.1105e+004 5.4466e+001 -7.9740e+002
+#       -Range: 0-300
+
+# H-Suberate, C8H13O4-
+    + 4.0000 CH3COOH  =  C8H13O4-  + 1.5000 O2  + 1.0000 H+  + 1.0000 H2O
+        -llnl_gamma           4.0
+        log_k    -4.508
+        -delta_h +238.130 kcal/mol
+        -analytic -1.0933e+002 -2.4139e-002 -3.0563e+004 3.9365e+001 -4.7687e+002
+#       -Range: 0-300
+
+# H-Succinate, C4H5O4-
+    + 2.0000 CH3COOH + 0.5000 O2  =  C4H5O4-  + 1.0000 H+  + 1.0000 H2O
+        -llnl_gamma           4.0
+        log_k    -4.2075
+        -delta_h +217.350 kcal/mol
+        -analytic -3.0274e+001 -3.3174e-002 1.0329e+004 1.4429e+001 1.6118e+002
+#       -Range: 0-300
+
+# HO2-, HO2-
+      + 1.0000 H2O + 0.5000 O2  =  HO2-  + 1.0000 H+
+        -llnl_gamma           4.0
+        log_k    -28.3019
+        -delta_h +38.320 kcal/mol
+        -analytic -4.1095e+001 -3.1617e-002 -7.2259e+003 1.8765e+001 -1.1274e+002
+#       -Range: 0-300
+
+# Heptanal, CH3(CH2)5CHO
+      + 2.5000 C2H4 + 1.0000 CH3COOH  =  CH3(CH2)5CHO  + 0.5000 O2
+        -llnl_gamma           3.0
+        log_k    -733.0243
+        -delta_h +77.010 kcal/mol
+        -analytic -4.4470e+001 -1.5235e-002 -2.8387e+003 1.5763e+001 -4.4282e+001
+#       -Range: 0-300
+
+# Heptanoate, C6H13COO-
+      + 3.5000 CH3COOH  =  C6H13COO-  + 2.5000 O2  + 1.0000 H+
+        -llnl_gamma           4.0
+        log_k    -4.8928
+        -delta_h +145.620 kcal/mol
+        -analytic -2.3984e+002 -2.7315e-002 -4.6686e+004 8.5594e+001 -7.2843e+002
+#       -Range: 0-300
+
+# Heptanoic_acid, C6H13COOH
+        + 3.5000 CH3COOH  =  C6H13COOH  + 2.5000 O2
+        -llnl_gamma           3.0
+        log_k    -684.8753
+        -delta_h +145.080 kcal/mol
+        -analytic 4.8292e+002 8.0059e-002 -8.7380e+004 -1.7349e+002 2.4625e+006
+#       -Range: 0-300
+
+# Hexanal, CH3(CH2)4CHO
+      + 2.0000 C2H4 + 1.0000 CH3COOH  =  CH3(CH2)4CHO  + 0.5000 O2
+        -llnl_gamma           3.0
+        log_k    -623.3863
+        -delta_h +72.650 kcal/mol
+        -analytic -3.3617e+001 -1.0435e-002 -4.8410e+003 1.1629e+001 -7.5530e+001
+#       -Range: 0-300
+
+# Hexanoate, C5H11COO-
+      + 3.0000 CH3COOH  =  C5H11COO-  + 2.0000 O2  + 1.0000 H+
+        -llnl_gamma           4.0
+        log_k    -4.8599
+        -delta_h +139.870 kcal/mol
+        -analytic -2.1318e+002 -2.9283e-002 -3.6871e+004 7.6955e+001 -5.7527e+002
+#       -Range: 0-300
+
+# Hexanoic_acid, C5H11COOH
+        + 3.0000 CH3COOH  =  C5H11COOH  + 2.0000 O2
+        -llnl_gamma           3.0
+        log_k    -576.2928
+        -delta_h +139.290 kcal/mol
+        -analytic 1.1076e+002 2.5510e-002 -5.4376e+004 -3.9703e+001 1.0632e+006
+#       -Range: 0-300
+
+# Isoleucine, C6H13NO2
+    + 3.0000 C2H5NO2 + 2.0000 H2O  =  C6H13NO2  + 3.0000 O2  + 2.0000 NH3
+        -llnl_gamma           3.0
+        log_k    +0.1466
+        -delta_h +150.900 kcal/mol
+        -analytic -2.8273e+002 -1.9351e-003 -5.4209e+004 1.0027e+002 -8.4579e+002
+#       -Range: 0-300
+
+# K(But), K(CH3(CH2)2CO2)
+      + 1.0000 K+ + 1.0000 C3H7COOH  =  K(CH3(CH2)2CO2)  + 1.0000 H+
+        -llnl_gamma         3.0           
+        log_k    -4.8078
+        -delta_h +187.401 kcal/mol
+        -analytic 1.3634e+001 -2.1745e-003 -3.9995e+003 -3.9841e+000 4.8796e+005
+#       -Range: 0-300
+
+# K(But)2-, K(CH3(CH2)2CO2)2-
+      + 2.0000 C3H7COOH + 1.0000 K+  =  K(CH3(CH2)2CO2)2-  + 2.0000 H+
+        -llnl_gamma         3.0           
+        log_k    -9.9359
+        -delta_h +316.310 kcal/mol
+        -analytic 5.5776e+001 -3.5589e-003 -1.2872e+004 -1.6024e+001 1.6171e+006
+#       -Range: 0-300
+
+# K(For), K(CHO2)
+      + 1.0000 K+ + 1.0000 HCOOH  =  K(CHO2)  + 1.0000 H+
+        -llnl_gamma         3.0           
+        log_k    -3.7229
+        -delta_h +161.151 kcal/mol
+        -analytic -2.4221e+000 -7.5713e-003 -6.7114e+002 1.2963e+000 -1.0472e+001
+#       -Range: 0-300
+
+# K(For)2-, K(CHO2)2-
+      + 2.0000 HCOOH + 1.0000 K+  =  K(CHO2)2-  + 2.0000 H+
+        -llnl_gamma         3.0           
+        log_k    -7.7757
+        -delta_h +264.561 kcal/mol
+        -analytic -1.0611e+002 -3.9682e-002 2.1061e+003 4.1665e+001 3.2895e+001
+#       -Range: 0-300
+
+# K(Glyc), K(CH3OCO2)
+      + 1.0000 K+ + 1.0000 C2H4O3  =  K(CH3OCO2)  + 1.0000 H+
+        -llnl_gamma         3.0           
+        log_k    -3.8036
+        -delta_h +214.171 kcal/mol
+        -analytic 2.8123e+001 -1.9061e-003 -3.6027e+003 -9.1691e+000 3.0378e+005
+#       -Range: 0-300
+
+# K(Glyc)2-, K(CH3OCO2)2-
+      + 2.0000 C2H4O3 + 1.0000 K+  =  K(CH3OCO2)2-  + 2.0000 H+
+        -llnl_gamma         3.0           
+        log_k    -7.7471
+        -delta_h +370.519 kcal/mol
+        -analytic -2.2646e+002 -4.8542e-002 6.8259e+003 8.4988e+001 1.0658e+002
+#       -Range: 0-300
+
+# K(Lac), K(CH3CH2OCO2)
+      + 1.0000 C3H6O3 + 1.0000 K+  =  K(CH3CH2OCO2)  + 1.0000 H+
+        -llnl_gamma         3.0           
+        log_k    -3.8329
+        -delta_h +223.541 kcal/mol
+        -analytic 1.4972e+001 -3.2999e-003 -3.4489e+003 -4.1956e+000 3.6756e+005
+#       -Range: 0-300
+
+# K(Lac)2-, K(CH3CH2OCO2)2-
+      + 2.0000 C3H6O3 + 1.0000 K+  =  K(CH3CH2OCO2)2-  + 2.0000 H+
+        -llnl_gamma         3.0           
+        log_k    -7.7955
+        -delta_h +388.842 kcal/mol
+        -analytic 3.7819e+001 -9.5803e-003 -1.0074e+004 -9.1771e+000 1.2221e+006
+#       -Range: 0-300
+
+# K(Pent), K(CH3(CH2)3CO2)
+      + 1.0000 C4H9COOH + 1.0000 K+  =  K(CH3(CH2)3CO2)  + 1.0000 H+
+        -llnl_gamma         3.0           
+        log_k    -4.8371
+        -delta_h +193.881 kcal/mol
+        -analytic 1.1271e+001 -4.4936e-004 -5.4272e+003 -2.5193e+000 7.5365e+005
+#       -Range: 0-300
+
+# K(Pent)2-, K(CH3(CH2)3CO2)2-
+      + 2.0000 C4H9COOH + 1.0000 K+  =  K(CH3(CH2)3CO2)2-  + 2.0000 H+
+        -llnl_gamma         3.0           
+        log_k    -10.0041
+        -delta_h +328.765 kcal/mol
+        -analytic 7.8715e+000 -1.1792e-003 -1.3479e+004 1.7870e+000 2.0708e+006
+#       -Range: 0-300
+
+# K(Prop), KCH3CH2CO2
+      + 1.0000 C2H5COOH + 1.0000 K+  =  KCH3CH2CO2  + 1.0000 H+
+        -llnl_gamma         3.0           
+        log_k    -4.8664
+        -delta_h +182.101 kcal/mol
+        -analytic 1.1437e+001 -2.2439e-003 -3.4860e+003 -3.4282e+000 4.0460e+005
+#       -Range: 0-300
+
+# K(Prop)2-, K(CH3CH2CO2)2-
+      + 2.0000 C2H5COOH + 1.0000 K+  =  K(CH3CH2CO2)2-  + 2.0000 H+
+        -llnl_gamma         3.0           
+        log_k    -10.0429
+        -delta_h +306.125 kcal/mol
+        -analytic 3.7431e+001 -9.1342e-003 -1.1368e+004 -9.1819e+000 1.4324e+006
+#       -Range: 0-300
+
+# La(But)+2, La(CH3(CH2)2CO2)+2
+      + 1.0000 La+3 + 1.0000 C3H7COOH  =  La(CH3(CH2)2CO2)+2  + 1.0000 H+
+        -llnl_gamma         3.0           
+        log_k    -2.2078
+        -delta_h +300.593 kcal/mol
+        -analytic -1.2213e+001 7.6865e-004 -2.3803e+003 4.5583e+000 5.7748e+005
+#       -Range: 0-300
+
+# La(But)2+, La(CH3(CH2)2CO2)2+
+      + 2.0000 C3H7COOH + 1.0000 La+3  =  La(CH3(CH2)2CO2)2+  + 2.0000 H+
+        -llnl_gamma         3.0           
+        log_k    -5.1758
+        -delta_h +430.176 kcal/mol
+        -analytic -2.7187e+001 3.6155e-003 -5.1320e+003 9.9375e+000 1.2081e+006
+#       -Range: 0-300
+
+# La(For)+2, La(CHO2)+2
+      + 1.0000 La+3 + 1.0000 HCOOH  =  La(CHO2)+2  + 1.0000 H+
+        -llnl_gamma         3.0           
+        log_k    -1.123
+        -delta_h +274.343 kcal/mol
+        -analytic 2.4425e+000 -1.1728e-003 -9.7383e+002 -9.4604e-001 2.1308e+005
+#       -Range: 0-300
+
+# La(For)2+, La(CHO2)2+
+      + 2.0000 HCOOH + 1.0000 La+3  =  La(CHO2)2+  + 2.0000 H+
+        -llnl_gamma         3.0           
+        log_k    -3.0163
+        -delta_h +378.757 kcal/mol
+        -analytic 1.4193e+001 -2.4396e-003 -1.1566e+003 -6.0653e+000 2.1470e+005
+#       -Range: 0-300
+
+# La(Pent)+2, La(CH3(CH2)3CO2)+2
+      + 1.0000 C4H9COOH + 1.0000 La+3  =  La(CH3(CH2)3CO2)+2  + 1.0000 H+
+        -llnl_gamma         3.0           
+        log_k    -2.2371
+        -delta_h +307.073 kcal/mol
+        -analytic -2.4830e+001 1.6328e-003 -3.1022e+003 9.5351e+000 7.9458e+005
+#       -Range: 0-300
+
+# La(Pent)2+, La(CH3(CH2)3CO2)2+
+      + 2.0000 C4H9COOH + 1.0000 La+3  =  La(CH3(CH2)3CO2)2+  + 2.0000 H+
+        -llnl_gamma         3.0           
+        log_k    -5.2447
+        -delta_h +442.418 kcal/mol
+        -analytic -4.1413e+001 9.3380e-003 -8.0438e+003 1.6147e+001 1.8186e+006
+#       -Range: 0-300
+
+# La(Prop)+2, La(CH3CH2CO2)+2
+      + 1.0000 C2H5COOH + 1.0000 La+3  =  La(CH3CH2CO2)+2  + 1.0000 H+
+        -llnl_gamma         3.0           
+        log_k    -2.3764
+        -delta_h +295.142 kcal/mol
+        -analytic -8.7100e+000 9.9977e-004 -2.3370e+003 3.2191e+000 5.2671e+005
+#       -Range: 0-300
+
+# La(Prop)2+, La(CH3CH2CO2)2+
+      + 2.0000 C2H5COOH + 1.0000 La+3  =  La(CH3CH2CO2)2+  + 2.0000 H+
+        -llnl_gamma         3.0           
+        log_k    -5.4829
+        -delta_h +419.891 kcal/mol
+        -analytic -1.7985e+001 3.2712e-003 -4.8213e+003 6.3648e+000 1.0652e+006
+#       -Range: 0-300
+
+# Lactate, C3H5O3-
+        + 1.0000 C3H6O3  =  C3H5O3-  + 1.0000 H+
+        -llnl_gamma           4.0
+        log_k    -3.8629
+        -delta_h +164.070 kcal/mol
+        -analytic -8.2814e+001 -3.2149e-002 1.5440e+003 3.3680e+001 2.4117e+001
+#       -Range: 0-300
+
+# Lactic_acid, C3H6O3
+      + 3.0000 HCO3- + 3.0000 H+  =  C3H6O3  + 3.0000 O2
+        -llnl_gamma           3.0
+        log_k    -223.4996
+        -delta_h +164.000 kcal/mol
+        -analytic -1.9621E+03 -3.2360E-01 -5.5305E+02 7.4225E+02 -2.0548E-01
+#       -Range: 0-300
+
+# Leucine, C6H13NO2
+    + 3.0000 C2H5NO2 + 2.0000 H2O  =  C6H13NO2  + 3.0000 O2  + 2.0000 NH3
+        -llnl_gamma           3.0
+        log_k    -541.723
+        -delta_h +151.070 kcal/mol
+        -analytic 2.4561e+002 6.5239e-002 -8.6593e+004 -8.7114e+001 2.1100e+006
+#       -Range: 0-300
+
+# Leucylglycine, C8H16N2O3
+    + 4.0000 C2H5NO2 + 1.0000 H2O  =  C8H16N2O3  + 3.0000 O2  + 2.0000 NH3
+        -llnl_gamma           3.0
+        log_k    -652.321
+        -delta_h +202.660 kcal/mol
+        -analytic -3.3759e+002 -5.6274e-003 -5.2689e+004 1.1979e+002 -8.2207e+002
+#       -Range: 0-300
+
+# Malonate, C3H2O4-2
+    + 1.5000 CH3COOH + 1.0000 O2  =  C3H2O4-2  + 2.0000 H+  + 1.0000 H2O
+        -llnl_gamma           4.0
+        log_k    -2.8513
+        -delta_h +207.850 kcal/mol
+        -analytic -9.9824e+001 -7.7578e-002 2.0986e+004 4.5594e+001 3.2750e+002
+#       -Range: 0-300
+
+# Malonic_acid, C3H4O4
+    + 3.0000 HCO3- + 3.0000 H+  =  C3H4O4  + 2.0000 O2  + 1.0000 H2O
+        -llnl_gamma           3.0
+        log_k    -144.1431
+        -delta_h +207.870 kcal/mol
+        -analytic -1.2631E+03 -1.9613E-01 -5.2873E+02 4.7649E+02 -3.1921E-02
+#       -Range: 0-300
+
+# Methanamine, CH3NH2
+        + 0.5000 NH3 + 0.5000 C2H5NH2 =  CH3NH2
+        -llnl_gamma           3.0
+        log_k    -3.7248
+        -delta_h +16.320 kcal/mol
+        -analytic 3.6212e+000 9.9672e-004 -1.2549e+003 -1.3879e+000 -1.9583e+001
+#       -Range: 0-300
+
+# Methanol, CH3OH
+        + 0.5000 H2O + 0.5000 C2H5OH  =  CH3OH
+        -llnl_gamma           3.0
+        log_k    -5.8339
+        -delta_h +58.870 kcal/mol
+        -analytic 1.0292e+001 2.0369e-003 -2.3980e+003 -3.5121e+000 -3.7422e+001
+#       -Range: 0-300
+
+# Methionine, C5H11NO2S
+2.5000 C2H5NO2 + 1.0000 HS- + 1.0000 H+ + 0.5000 H2O  =  C5H11NO2S  + 1.7500 O2  + 1.5000 NH3
+        -llnl_gamma           3.0
+        log_k    -499.7659
+        -delta_h +177.600 kcal/mol
+        -analytic -8.0509e+001 3.4730e-002 -2.3107e+004 2.2907e+001 -3.6054e+002
+#       -Range: 0-300
+
+# Mg(Ala)+, Mg(C3H6NO2)+
+      + 1.0000 Mg+2 + 1.0000 C3H7NO2  =  Mg(C3H6NO2)+  + 1.0000 H+
+        -llnl_gamma         3.0           
+        log_k    -8.4047
+        -delta_h +231.745 kcal/mol
+        -analytic 3.2275e+000 3.8767e-003 -5.7267e+003 1.9424e-001 5.2913e+005
+#       -Range: 0-300
+
+# Mg(Ala)2, Mg(C3H6NO2)2
+      + 2.0000 C3H7NO2 + 1.0000 Mg+2  =  Mg(C3H6NO2)2  + 2.0000 H+
+        -llnl_gamma         3.0           
+        log_k    -17.4998
+        -delta_h +352.641 kcal/mol
+        -analytic -2.6461e+000 5.2729e-003 -1.2622e+004 4.5793e+000 1.2982e+006
+#       -Range: 0-300
+
+# Mg(But)+, Mg(CH3(CH2)2CO2)+
+      + 1.0000 Mg+2 + 1.0000 C3H7COOH  =  Mg(CH3(CH2)2CO2)+  + 1.0000 H+
+        -llnl_gamma         3.0           
+        log_k    -4.2778
+        -delta_h +240.741 kcal/mol
+        -analytic -2.1041e+000 1.4633e-003 -3.1485e+003 6.1810e-001 5.7229e+005
+#       -Range: 0-300
+
+# Mg(But)2, Mg(CH3(CH2)2CO2)2
+      + 2.0000 C3H7COOH + 1.0000 Mg+2  =  Mg(CH3(CH2)2CO2)2  + 2.0000 H+
+        -llnl_gamma         3.0           
+        log_k    -8.9654
+        -delta_h +370.578 kcal/mol
+        -analytic -2.8906e+001 1.7817e-003 -6.7997e+003 1.0694e+001 1.4036e+006
+#       -Range: 0-300
+
+# Mg(For)+, Mg(CHO2)+
+      + 1.0000 Mg+2 + 1.0000 HCOOH  =  Mg(CHO2)+  + 1.0000 H+
+        -llnl_gamma         3.0           
+        log_k    -2.3229
+        -delta_h +215.678 kcal/mol
+        -analytic -3.9514e+000 -2.8298e-003 -5.6302e+002 1.0614e+000 1.5474e+005
+#       -Range: 0-300
+
+# Mg(For)2, Mg(CHO2)2
+      + 2.0000 HCOOH + 1.0000 Mg+2  =  Mg(CHO2)2  + 2.0000 H+
+        -llnl_gamma         3.0           
+        log_k    -5.2058
+        -delta_h +321.177 kcal/mol
+        -analytic -1.9131e+001 -6.0693e-003 4.0785e+001 5.2661e+000 2.2927e+005
+#       -Range: 0-300
+
+# Mg(Gly)+, Mg(C2H4NO2)+
+      + 1.0000 Mg+2 + 1.0000 C2H5NO2  =  Mg(C2H4NO2)+  + 1.0000 H+
+        -llnl_gamma         3.0           
+        log_k    -6.328
+        -delta_h +225.174 kcal/mol
+        -analytic 2.0689e+001 7.1872e-003 -4.9739e+003 -6.9062e+000 4.1092e+005
+#       -Range: 0-300
+
+# Mg(Gly)2, Mg(C2H4NO2)2
+      + 2.0000 C2H5NO2 + 1.0000 Mg+2  =  Mg(C2H4NO2)2  + 2.0000 H+
+        -llnl_gamma         3.0           
+        log_k    -13.0966
+        -delta_h +340.003 kcal/mol
+        -analytic -2.1284e+000 6.2771e-003 -8.3120e+003 2.3697e+000 8.1724e+005
+#       -Range: 0-300
+
+# Mg(Glyc)+, Mg(CH3OCO2)+
+      + 1.0000 Mg+2 + 1.0000 C2H4O3  =  Mg(CH3OCO2)+  + 1.0000 H+
+        -llnl_gamma         3.0           
+        log_k    -2.5039
+        -delta_h +266.450 kcal/mol
+        -analytic 4.1719e+000 4.8995e-004 -2.4071e+003 -1.0943e+000 3.5295e+005
+#       -Range: 0-300
+
+# Mg(Glyc)2, Mg(CH3OCO2)2
+      + 2.0000 C2H4O3 + 1.0000 Mg+2  =  Mg(CH3OCO2)2  + 2.0000 H+
+        -llnl_gamma         3.0           
+        log_k    -5.3671
+        -delta_h +424.040 kcal/mol
+        -analytic 1.1456e+001 1.9693e-003 -5.4799e+003 -3.5701e+000 8.7339e+005
+#       -Range: 0-300
+
+# Mg(Lac)+, Mg(CH3CH2OCO2)+
+      + 1.0000 Mg+2 + 1.0000 C3H6O3  =  Mg(CH3CH2OCO2)+  + 1.0000 H+
+        -llnl_gamma         3.0           
+        log_k    -2.493
+        -delta_h +274.593 kcal/mol
+        -analytic -5.8138e+000 4.6550e-004 -2.3971e+003 2.7483e+000 3.9437e+005
+#       -Range: 0-300
+
+# Mg(Lac)2, Mg(CH3CH2OCO2)2
+      + 2.0000 C3H6O3 + 1.0000 Mg+2  =  Mg(CH3CH2OCO2)2  + 2.0000 H+
+        -llnl_gamma         3.0           
+        log_k    -5.3356
+        -delta_h +440.700 kcal/mol
+        -analytic -9.2240e+000 7.2412e-004 -6.4088e+003 5.1184e+000 1.1140e+006
+#       -Range: 0-300
+
+# Mg(Pent)+, Mg(CH3(CH2)3CO2)+
+      + 1.0000 C4H9COOH + 1.0000 Mg+2  =  Mg(CH3(CH2)3CO2)+  + 1.0000 H+
+        -llnl_gamma         3.0           
+        log_k    -4.5571
+        -delta_h +246.880 kcal/mol
+        -analytic -2.6885e+001 6.6381e-004 -3.2502e+003 9.9565e+000 7.4821e+005
+#       -Range: 0-300
+
+# Mg(Pent)2, Mg(CH3(CH2)3CO2)2
+      + 2.0000 C4H9COOH + 1.0000 Mg+2  =  Mg(CH3(CH2)3CO2)2  + 2.0000 H+
+        -llnl_gamma         3.0           
+        log_k    -9.4844
+        -delta_h +382.313 kcal/mol
+        -analytic -3.1213e+001 7.2244e-003 -1.0963e+004 1.3204e+001 2.1088e+006
+#       -Range: 0-300
+
+# Mg(Prop)+, Mg(CH3CH2CO2)+
+      + 1.0000 C2H5COOH + 1.0000 Mg+2  =  Mg(CH3CH2CO2)+  + 1.0000 H+
+        -llnl_gamma         3.0           
+        log_k    -4.1767
+        -delta_h +235.660 kcal/mol
+        -analytic -1.5671e+001 -6.7187e-004 -2.0570e+003 5.4098e+000 4.6452e+005
+#       -Range: 0-300
+
+# Mg(Prop)2, Mg(CH3CH2CO2)2
+      + 2.0000 C2H5COOH + 1.0000 Mg+2  =  Mg(CH3CH2CO2)2  + 2.0000 H+
+        -llnl_gamma         3.0           
+        log_k    -8.7726
+        -delta_h +360.889 kcal/mol
+        -analytic -1.3652e+001 3.8826e-003 -6.2937e+003 4.4524e+000 1.2312e+006
+#       -Range: 0-300
+
+# Mn(Ala)+, Mn(C3H6NO2)+
+      + 1.0000 Mn+2 + 1.0000 C3H7NO2  =  Mn(C3H6NO2)+  + 1.0000 H+
+        -llnl_gamma         3.0           
+        log_k    -7.1248
+        -delta_h +173.180 kcal/mol
+        -analytic -6.0922e+000 5.5095e-003 -4.5521e+003 3.1202e+000 4.3437e+005
+#       -Range: 0-300
+
+# Mn(Ala)2, Mn(C3H6NO2)2
+      + 2.0000 C3H7NO2 + 1.0000 Mn+2  =  Mn(C3H6NO2)2  + 2.0000 H+
+        -llnl_gamma         3.0           
+        log_k    -14.6792
+        -delta_h +294.245 kcal/mol
+        -analytic -5.0476e-001 5.7769e-003 -1.2737e+004 4.7857e+000 1.3339e+006
+#       -Range: 0-300
+
+# Mn(But)+, Mn(CH3(CH2)2CO2)+
+      + 1.0000 Mn+2 + 1.0000 C3H7COOH  =  Mn(CH3(CH2)2CO2)+  + 1.0000 H+
+        -llnl_gamma         3.0           
+        log_k    -3.6079
+        -delta_h +181.344 kcal/mol
+        -analytic -1.6910e+001 1.9388e-003 -1.9552e+003 5.6484e+000 4.7316e+005
+#       -Range: 0-300
+
+# Mn(But)2, Mn(CH3(CH2)2CO2)2
+      + 2.0000 C3H7COOH + 1.0000 Mn+2  =  Mn(CH3(CH2)2CO2)2  + 2.0000 H+
+        -llnl_gamma         3.0           
+        log_k    -7.7354
+        -delta_h +310.012 kcal/mol
+        -analytic -1.8458e+001 3.5123e-003 -7.8343e+003 7.8894e+000 1.4636e+006
+#       -Range: 0-300
+
+# Mn(For)+, Mn(CHO2)+
+      + 1.0000 Mn+2 + 1.0000 HCOOH  =  Mn(CHO2)+  + 1.0000 H+
+        -llnl_gamma         3.0           
+        log_k    -2.0532
+        -delta_h +155.735 kcal/mol
+        -analytic -5.7235e+000 -8.3722e-004 -3.0900e+002 1.5086e+000 1.0934e+005
+#       -Range: 0-300
+
+# Mn(For)2, Mn(CHO2)2
+      + 2.0000 HCOOH + 1.0000 Mn+2  =  Mn(CHO2)2  + 2.0000 H+
+        -llnl_gamma         3.0           
+        log_k    -4.7162
+        -delta_h +259.601 kcal/mol
+        -analytic 1.2827e+001 -1.4127e-003 -2.4571e+003 -5.2411e+000 3.6438e+005
+#       -Range: 0-300
+
+# Mn(Gly)+, Mn(C2H4NO2)+
+      + 1.0000 Mn+2 + 1.0000 C2H5NO2  =  Mn(C2H4NO2)+  + 1.0000 H+
+        -llnl_gamma         3.0           
+        log_k    -6.1184
+        -delta_h +165.803 kcal/mol
+        -analytic 1.2891e+001 8.7151e-003 -4.1826e+003 -4.5776e+000 3.3412e+005
+#       -Range: 0-300
+
+# Mn(Gly)2, Mn(C2H4NO2)2
+      + 2.0000 C2H5NO2 + 1.0000 Mn+2  =  Mn(C2H4NO2)2  + 2.0000 H+
+        -llnl_gamma         3.0           
+        log_k    -12.9266
+        -delta_h +278.847 kcal/mol
+        -analytic -8.9549e+000 5.6683e-003 -8.5407e+003 5.5548e+000 8.2286e+005
+#       -Range: 0-300
+
+# Mn(Glyc)+, Mn(CH3OCO2)+
+      + 1.0000 Mn+2 + 1.0000 C2H4O3  =  Mn(CH3OCO2)+  + 1.0000 H+
+        -llnl_gamma         3.0           
+        log_k    -2.2518
+        -delta_h +208.594 kcal/mol
+        -analytic -7.3237e+000 7.7086e-004 -1.3628e+003 2.4657e+000 2.9532e+005
+#       -Range: 0-300
+
+# Mn(Glyc)2, Mn(CH3OCO2)2
+      + 2.0000 C2H4O3 + 1.0000 Mn+2  =  Mn(CH3OCO2)2  + 2.0000 H+
+        -llnl_gamma         3.0           
+        log_k    -5.2373
+        -delta_h +364.736 kcal/mol
+        -analytic -1.7505e+001 -1.6628e-003 -4.1763e+003 7.1162e+000 8.1623e+005
+#       -Range: 0-300
+
+# Mn(Lac)+, Mn(CH3CH2OCO2)+
+      + 1.0000 Mn+2 + 1.0000 C3H6O3  =  Mn(CH3CH2OCO2)+  + 1.0000 H+
+        -llnl_gamma         3.0           
+        log_k    -2.4328
+        -delta_h +217.756 kcal/mol
+        -analytic -1.6464e+001 7.1558e-004 -1.2885e+003 5.7494e+000 3.4911e+005
+#       -Range: 0-300
+
+# Mn(Lac)2, Mn(CH3CH2OCO2)2
+      + 2.0000 C3H6O3 + 1.0000 Mn+2  =  Mn(CH3CH2OCO2)2  + 2.0000 H+
+        -llnl_gamma         3.0           
+        log_k    -5.2256
+        -delta_h +383.047 kcal/mol
+        -analytic -1.8030e+001 1.4926e-004 -5.9277e+003 8.0913e+000 1.1243e+006
+#       -Range: 0-300
+
+# Mn(Pent)+, Mn(CH3(CH2)3CO2)+
+      + 1.0000 C4H9COOH + 1.0000 Mn+2  =  Mn(CH3(CH2)3CO2)+  + 1.0000 H+
+        -llnl_gamma         3.0           
+        log_k    -3.7669
+        -delta_h +187.646 kcal/mol
+        -analytic -3.1330e+001 2.7885e-003 -2.5476e+003 1.1193e+001 6.7589e+005
+#       -Range: 0-300
+
+# Mn(Pent)2, Mn(CH3(CH2)3CO2)2
+      + 2.0000 C4H9COOH + 1.0000 Mn+2  =  Mn(CH3(CH2)3CO2)2  + 2.0000 H+
+        -llnl_gamma         3.0           
+        log_k    -8.044
+        -delta_h +322.033 kcal/mol
+        -analytic -2.1011e+001 8.8159e-003 -1.1958e+004 1.0527e+001 2.1730e+006
+#       -Range: 0-300
+
+# Mn(Prop)+, Mn(CH3CH2CO2)+
+      + 1.0000 C2H5COOH + 1.0000 Mn+2  =  Mn(CH3CH2CO2)+  + 1.0000 H+
+        -llnl_gamma         3.0           
+        log_k    -3.6167
+        -delta_h +176.112 kcal/mol
+        -analytic -5.3912e+000 3.1110e-003 -2.3654e+003 1.4872e+000 4.5498e+005
+#       -Range: 0-300
+
+# Mn(Prop)2, Mn(CH3CH2CO2)2
+      + 2.0000 C2H5COOH + 1.0000 Mn+2  =  Mn(CH3CH2CO2)2  + 2.0000 H+
+        -llnl_gamma         3.0           
+        log_k    -7.753
+        -delta_h +300.037 kcal/mol
+        -analytic -5.4193e+000 5.1920e-003 -7.3047e+003 2.4858e+000 1.2892e+006
+#       -Range: 0-300
+
+# Na(But), Na(CH3(CH2)2CO2)
+      + 1.0000 Na+ + 1.0000 C3H7COOH  =  Na(CH3(CH2)2CO2)  + 1.0000 H+
+        -llnl_gamma         3.0           
+        log_k    -4.788
+        -delta_h +185.529 kcal/mol
+        -analytic 1.1463e+001 -1.9756e-003 -3.8987e+003 -3.3969e+000 5.1852e+005
+#       -Range: 0-300
+
+# Na(But)2-, Na(CH3(CH2)2CO2)2-
+      + 2.0000 C3H7COOH + 1.0000 Na+  =  Na(CH3(CH2)2CO2)2-  + 2.0000 H+
+        -llnl_gamma         3.0           
+        log_k    -9.8956
+        -delta_h +315.475 kcal/mol
+        -analytic 2.9605e+001 -9.5353e-003 -1.2859e+004 -5.5837e+000 1.8051e+006
+#       -Range: 0-300
+
+# Na(For), Na(CHO2)
+      + 1.0000 Na+ + 1.0000 HCOOH  =  Na(CHO2)  + 1.0000 H+
+        -llnl_gamma         3.0           
+        log_k    -3.7031
+        -delta_h +159.279 kcal/mol
+        -analytic 1.9556e+001 -4.0171e-003 -1.9403e+003 -6.7907e+000 1.1139e+005
+#       -Range: 0-300
+
+# Na(For)2-, Na(CHO2)2-
+      + 2.0000 HCOOH + 1.0000 Na+  =  Na(CHO2)2-  + 2.0000 H+
+        -llnl_gamma         3.0           
+        log_k    -7.7362
+        -delta_h +263.725 kcal/mol
+        -analytic -1.6907e+002 -4.9200e-002 4.7499e+003 6.4687e+001 7.4168e+001
+#       -Range: 0-300
+
+# Na(Glyc), Na(CH3OCO2)
+      + 1.0000 Na+ + 1.0000 C2H4O3  =  Na(CH3OCO2)  + 1.0000 H+
+        -llnl_gamma         3.0           
+        log_k    -3.7838
+        -delta_h +212.299 kcal/mol
+        -analytic 6.5651e+000 -4.5298e-003 -2.4464e+003 -1.5701e+000 2.7550e+005
+#       -Range: 0-300
+
+# Na(Glyc)2-, Na(CH3OCO2)2-
+      + 2.0000 C2H4O3 + 1.0000 Na+  =  Na(CH3OCO2)2-  + 2.0000 H+
+        -llnl_gamma         3.0           
+        log_k    -7.7076
+        -delta_h +369.684 kcal/mol
+        -analytic -2.9181e+002 -5.8674e-002 9.4836e+003 1.0904e+002 1.4807e+002
+#       -Range: 0-300
+
+# Na(Lac), Na(CH3CH2OCO2)
+      + 1.0000 Na+ + 1.0000 C3H6O3  =  Na(CH3CH2OCO2)  + 1.0000 H+
+        -llnl_gamma         3.0           
+        log_k    -3.8131
+        -delta_h +221.669 kcal/mol
+        -analytic -8.9871e+000 -6.2002e-003 -2.1368e+003 4.2449e+000 3.2856e+005
+#       -Range: 0-300
+
+# Na(Lac)2-, Na(CH3CH2OCO2)2-
+      + 2.0000 C3H6O3 + 1.0000 Na+  =  Na(CH3CH2OCO2)2-  + 2.0000 H+
+        -llnl_gamma         3.0           
+        log_k    -7.7559
+        -delta_h +388.006 kcal/mol
+        -analytic 5.9524e+001 -8.7468e-003 -1.2721e+004 -1.5993e+001 1.5628e+006
+#       -Range: 0-300
+
+# Na(Pent), Na(CH3(CH2)3CO2)
+      + 1.0000 C4H9COOH + 1.0000 Na+  =  Na(CH3(CH2)3CO2)  + 1.0000 H+
+        -llnl_gamma         3.0           
+        log_k    -4.8173
+        -delta_h +192.009 kcal/mol
+        -analytic 8.1540e+000 -4.2441e-004 -5.2875e+003 -1.5765e+000 7.8307e+005
+#       -Range: 0-300
+
+# Na(Pent)2-, Na(CH3(CH2)3CO2)2-
+      + 2.0000 C4H9COOH + 1.0000 Na+  =  Na(CH3(CH2)3CO2)2-  + 2.0000 H+
+        -llnl_gamma         3.0           
+        log_k    -9.9645
+        -delta_h +327.929 kcal/mol
+        -analytic 3.8577e+001 7.5820e-004 -1.6661e+004 -8.2211e+000 2.4438e+006
+#       -Range: 0-300
+
+# Na(Prop), Na(CH3CH2CO2)
+      + 1.0000 C2H5COOH + 1.0000 Na+  =  Na(CH3CH2CO2)  + 1.0000 H+
+        -llnl_gamma         3.0           
+        log_k    -4.8466
+        -delta_h +180.229 kcal/mol
+        -analytic 1.7028e+000 -3.1352e-003 -2.9697e+003 -1.0967e-001 4.1170e+005
+#       -Range: 0-300
+
+# Na(Prop)2-, Na(CH3CH2CO2)2-
+      + 2.0000 C2H5COOH + 1.0000 Na+  =  Na(CH3CH2CO2)2-  + 2.0000 H+
+        -llnl_gamma         3.0           
+        log_k    -10.0026
+        -delta_h +305.289 kcal/mol
+        -analytic 6.6077e+001 -6.9347e-003 -1.4292e+004 -1.8630e+001 1.7811e+006
+#       -Range: 0-300
+
+# Ni(Ala)+, Ni(C3H6NO2)+
+      + 1.0000 Ni+2 + 1.0000 C3H7NO2  =  Ni(C3H6NO2)+  + 1.0000 H+
+        -llnl_gamma         3.0           
+        log_k    -4.5249
+        -delta_h +137.131 kcal/mol
+        -analytic 1.1604e+000 4.6374e-003 -4.1009e+003 7.4132e-001 4.3245e+005
+#       -Range: 0-300
+
+# Ni(Ala)2, Ni(C3H6NO2)2
+      + 2.0000 C3H7NO2 + 1.0000 Ni+2  =  Ni(C3H6NO2)2  + 2.0000 H+
+        -llnl_gamma         3.0           
+        log_k    -10.2291
+        -delta_h +262.972 kcal/mol
+        -analytic 3.1888e+001 9.4817e-003 -1.1655e+004 -8.0444e+000 1.2513e+006
+#       -Range: 0-300
+
+# Ni(But)+, Ni(CH3(CH2)2CO2)+
+      + 1.0000 Ni+2 + 1.0000 C3H7COOH  =  Ni(CH3(CH2)2CO2)+  + 1.0000 H+
+        -llnl_gamma         3.0           
+        log_k    -3.0676
+        -delta_h +143.687 kcal/mol
+        -analytic -1.1210e+001 7.7237e-004 -1.8584e+003 3.5695e+000 4.7362e+005
+#       -Range: 0-300
+
+# Ni(But)2, Ni(CH3(CH2)2CO2)2
+      + 2.0000 C3H7COOH + 1.0000 Ni+2  =  Ni(CH3(CH2)2CO2)2  + 2.0000 H+
+        -llnl_gamma         3.0           
+        log_k    -6.7459
+        -delta_h +274.625 kcal/mol
+        -analytic -3.4716e+000 4.8213e-003 -6.7033e+003 1.1666e+000 1.3261e+006
+#       -Range: 0-300
+
+# Ni(For)+, Ni(CHO2)+
+      + 1.0000 Ni+2 + 1.0000 HCOOH  =  Ni(CHO2)+  + 1.0000 H+
+        -llnl_gamma         3.0           
+        log_k    -1.8831
+        -delta_h +117.573 kcal/mol
+        -analytic -4.4750e-001 -1.7720e-003 -2.1850e+002 -5.1560e-001 9.8346e+004
+#       -Range: 0-300
+
+# Ni(For)2, Ni(CHO2)2
+      + 2.0000 HCOOH + 1.0000 Ni+2  =  Ni(CHO2)2  + 2.0000 H+
+        -llnl_gamma         3.0           
+        log_k    -4.4061
+        -delta_h +223.287 kcal/mol
+        -analytic -1.1886e+001 -5.7362e-003 6.8286e+002 2.3397e+000 9.9533e+004
+#       -Range: 0-300
+
+# Ni(Gly)+, Ni(C2H4NO2)+
+      + 1.0000 Ni+2 + 1.0000 C2H5NO2  =  Ni(C2H4NO2)+  + 1.0000 H+
+        -llnl_gamma         3.0           
+        log_k    -3.6482
+        -delta_h +129.289 kcal/mol
+        -analytic -4.6499e+000 4.5579e-003 -2.3704e+003 1.9662e+000 2.4331e+005
+#       -Range: 0-300
+
+# Ni(Gly)2, Ni(C2H4NO2)2
+      + 2.0000 C2H5NO2 + 1.0000 Ni+2  =  Ni(C2H4NO2)2  + 2.0000 H+
+        -llnl_gamma         3.0           
+        log_k    -8.5065
+        -delta_h +246.055 kcal/mol
+        -analytic 7.2186e-001 5.9661e-003 -6.4762e+003 1.3110e+000 6.6544e+005
+#       -Range: 0-300
+
+# Ni(Glyc)+, Ni(CH3OCO2)+
+      + 1.0000 Ni+2 + 1.0000 C2H4O3  =  Ni(CH3OCO2)+  + 1.0000 H+
+        -llnl_gamma         3.0           
+        log_k    -1.5738
+        -delta_h +171.125 kcal/mol
+        -analytic -1.0297e+000 -1.2447e-004 -1.2044e+003 1.0906e-001 2.9085e+005
+#       -Range: 0-300
+
+# Ni(Glyc)2, Ni(CH3OCO2)2
+      + 2.0000 C2H4O3 + 1.0000 Ni+2  =  Ni(CH3OCO2)2  + 2.0000 H+
+        -llnl_gamma         3.0           
+        log_k    -3.657
+        -delta_h +330.154 kcal/mol
+        -analytic -1.0354e+001 -1.4250e-003 -2.4189e+003 3.2017e+000 6.5173e+005
+#       -Range: 0-300
+
+# Ni(Lac)+, Ni(CH3CH2OCO2)+
+      + 1.0000 Ni+2 + 1.0000 C3H6O3  =  Ni(CH3CH2OCO2)+  + 1.0000 H+
+        -llnl_gamma         3.0           
+        log_k    -2.2731
+        -delta_h +179.581 kcal/mol
+        -analytic -5.3952e+000 3.0639e-004 -1.6023e+003 1.7361e+000 3.6640e+005
+#       -Range: 0-300
+
+# Ni(Lac)2, Ni(CH3CH2OCO2)2
+      + 2.0000 C3H6O3 + 1.0000 Ni+2  =  Ni(CH3CH2OCO2)2  + 2.0000 H+
+        -llnl_gamma         3.0           
+        log_k    -4.7961
+        -delta_h +346.896 kcal/mol
+        -analytic 1.3452e+001 3.7748e-003 -5.8913e+003 -4.5655e+000 1.0409e+006
+#       -Range: 0-300
+
+# Ni(Pent)+, Ni(CH3(CH2)3CO2)+
+      + 1.0000 C4H9COOH + 1.0000 Ni+2  =  Ni(CH3(CH2)3CO2)+  + 1.0000 H+
+        -llnl_gamma         3.0           
+        log_k    -3.127
+        -delta_h +150.126 kcal/mol
+        -analytic -1.8027e+001 2.5673e-003 -2.8802e+003 6.4190e+000 7.0514e+005
+#       -Range: 0-300
+
+# Ni(Pent)2, Ni(CH3(CH2)3CO2)2
+      + 2.0000 C4H9COOH + 1.0000 Ni+2  =  Ni(CH3(CH2)3CO2)2  + 2.0000 H+
+        -llnl_gamma         3.0           
+        log_k    -6.8741
+        -delta_h +286.892 kcal/mol
+        -analytic -1.4118e+001 9.0210e-003 -1.0307e+004 6.7035e+000 2.0075e+006
+#       -Range: 0-300
+
+# Ni(Prop)+, Ni(CH3CH2CO2)+
+      + 1.0000 C2H5COOH + 1.0000 Ni+2  =  Ni(CH3CH2CO2)+  + 1.0000 H+
+        -llnl_gamma         3.0           
+        log_k    -3.4561
+        -delta_h +137.936 kcal/mol
+        -analytic -7.2594e+000 1.0617e-003 -1.9069e+003 2.0708e+000 4.2443e+005
+#       -Range: 0-300
+
+# Ni(Prop)2, Ni(CH3CH2CO2)2
+      + 2.0000 C2H5COOH + 1.0000 Ni+2  =  Ni(CH3CH2CO2)2  + 2.0000 H+
+        -llnl_gamma         3.0           
+        log_k    -7.4532
+        -delta_h +263.708 kcal/mol
+        -analytic -3.7965e+001 -1.2697e-004 -3.6918e+003 1.2846e+001 9.9382e+005
+#       -Range: 0-300
+
+# Nonanal, CH3(CH2)7CHO
+      + 3.5000 C2H4 + 1.0000 CH3COOH  =  CH3(CH2)7CHO  + 0.5000 O2
+        -llnl_gamma           3.0
+        log_k    -949.8594
+        -delta_h +89.060 kcal/mol
+        -analytic -6.6011e+001 -2.4799e-002 1.8885e+003 2.3966e+001 2.9487e+001
+#       -Range: 0-300
+
+# Nonanoate, C9H17O2-
+      + 4.5000 CH3COOH  =  C9H17O2-  + 3.5000 O2  + 1.0000 H+
+        -llnl_gamma           4.0
+        log_k    -4.728
+        -delta_h +156.990 kcal/mol
+        -analytic -2.9242e+002 -2.3233e-002 -6.6303e+004 1.0260e+002 -1.0345e+003
+#       -Range: 0-300
+
+# Nonanoic_acid, C9H18O2
+        + 4.5000 CH3COOH  =  C9H18O2  + 3.5000 O2
+        -llnl_gamma           3.0
+        log_k    -902.1429
+        -delta_h +156.530 kcal/mol
+        -analytic 7.6545e+002 1.2327e-001 -1.2782e+005 -2.7455e+002 3.7974e+006
+#       -Range: 0-300
+
+# Octanal, CH3(CH2)6CHO
+      + 3.0000 C2H4 + 1.0000 CH3COOH  =  CH3(CH2)6CHO  + 0.5000 O2
+        -llnl_gamma           3.0
+        log_k    -841.0644
+        -delta_h +83.550 kcal/mol
+        -analytic -5.5236e+001 -2.0015e-002 -3.6255e+002 1.9863e+001 -5.6412e+000
+#       -Range: 0-300
+
+# Octanoate, C7H15COO-
+      + 4.0000 CH3COOH  =  C7H15COO-  + 3.0000 O2  + 1.0000 H+
+        -llnl_gamma           4.0
+        log_k    -4.8965
+        -delta_h +151.580 kcal/mol
+        -analytic -2.6026e+002 -2.5391e-002 -5.6736e+004 9.2101e+001 -8.8524e+002
+#       -Range: 0-300
+
+# Octanoic_acid, C7H15COOH
+        + 4.0000 CH3COOH  =  C7H15COOH  + 3.0000 O2
+        -llnl_gamma           3.0
+        log_k    -793.3332
+        -delta_h +151.050 kcal/mol
+        -analytic -1.9247e+001 1.0829e-002 -7.1544e+004 7.6349e+000 1.0441e+006
+#       -Range: 0-300
+
+# Oxalate, C2O4-2
+    + 1.5000 O2 + 1.0000 CH3COOH  =  C2O4-2  + 2.0000 H+  + 1.0000 H2O
+        -llnl_gamma           4.0
+        log_k    -1.2703
+        -delta_h +195.600 kcal/mol
+        -analytic -6.1367e+001 -6.7813e-002 2.9725e+004 3.0857e+001 4.6385e+002
+#       -Range: 0-300
+
+# Oxalic_acid, C2H2O4
+    + 2.0000 HCO3- + 2.0000 H+  =  C2H2O4  + 0.5000 O2  + 1.0000 H2O
+        -llnl_gamma           3.0
+        log_k    -41.9377
+        -delta_h +194.580 kcal/mol
+        -analytic -3.4531E+02 -3.8017E-02 -4.9420E+02 1.2783E+02 3.4954E-01
+#       -Range: 0-300
+
+# Pb(Ala)+, Pb(C3H6NO2)+
+      + 1.0000 Pb+2 + 1.0000 C3H7NO2  =  Pb(C3H6NO2)+  + 1.0000 H+
+        -llnl_gamma         3.0           
+        log_k    -5.3649
+        -delta_h +120.275 kcal/mol
+        -analytic -2.6624e+001 4.7189e-003 -2.0605e+003 9.9803e+000 1.8534e+005
+#       -Range: 0-300
+
+# Pb(Ala)2, Pb(C3H6NO2)2
+      + 2.0000 C3H7NO2 + 1.0000 Pb+2  =  Pb(C3H6NO2)2  + 2.0000 H+
+        -llnl_gamma         3.0           
+        log_k    -12.4897
+        -delta_h +239.191 kcal/mol
+        -analytic -9.5305e+000 7.6294e-006 -1.1822e+004 9.6291e+000 1.1454e+006
+#       -Range: 0-300
+
+# Pb(But)+, Pb(CH3(CH2)2CO2)+
+      + 1.0000 Pb+2 + 1.0000 C3H7COOH  =  Pb(CH3(CH2)2CO2)+  + 1.0000 H+
+        -llnl_gamma         3.0           
+        log_k    -3.0075
+        -delta_h +126.856 kcal/mol
+        -analytic -2.1474e+001 2.8958e-003 -8.4396e+002 6.9308e+000 2.9372e+005
+#       -Range: 0-300
+
+# Pb(But)2, Pb(CH3(CH2)2CO2)2
+      + 2.0000 C3H7COOH + 1.0000 Pb+2  =  Pb(CH3(CH2)2CO2)2  + 2.0000 H+
+        -llnl_gamma         3.0           
+        log_k    -6.6359
+        -delta_h +253.472 kcal/mol
+        -analytic 2.0254e+001 4.4997e-003 -9.9101e+003 -4.4607e+000 1.4291e+006
+#       -Range: 0-300
+
+# Pb(For)+, Pb(CHO2)+
+      + 1.0000 Pb+2 + 1.0000 HCOOH  =  Pb(CHO2)+  + 1.0000 H+
+        -llnl_gamma         3.0           
+        log_k    -1.8633
+        -delta_h +100.688 kcal/mol
+        -analytic 6.0621e+000 1.9339e-003 -3.7110e+002 -2.9296e+000 -5.7925e+000
+#       -Range: 0-300
+
+# Pb(For)2, Pb(CHO2)2
+      + 2.0000 HCOOH + 1.0000 Pb+2  =  Pb(CHO2)2  + 2.0000 H+
+        -llnl_gamma         3.0           
+        log_k    -4.3658
+        -delta_h +202.038 kcal/mol
+        -analytic 2.6259e+001 -4.0425e-003 -3.3586e+003 -8.4717e+000 2.5027e+005
+#       -Range: 0-300
+
+# Pb(Gly)+, Pb(C2H4NO2)+
+      + 1.0000 Pb+2 + 1.0000 C2H5NO2  =  Pb(C2H4NO2)+  + 1.0000 H+
+        -llnl_gamma         3.0           
+        log_k    -4.3086
+        -delta_h +112.312 kcal/mol
+        -analytic -1.8673e+001 6.5915e-003 -1.1000e+003 6.3328e+000 3.8522e+004
+#       -Range: 0-300
+
+# Pb(Gly)2, Pb(C2H4NO2)2
+      + 2.0000 C2H5NO2 + 1.0000 Pb+2  =  Pb(C2H4NO2)2  + 2.0000 H+
+        -llnl_gamma         3.0           
+        log_k    -10.6968
+        -delta_h +222.992 kcal/mol
+        -analytic 8.2909e+000 3.4522e-003 -9.2596e+003 1.1906e+000 7.2077e+005
+#       -Range: 0-300
+
+# Pb(Glyc)+, Pb(CH3OCO2)+
+      + 1.0000 Pb+2 + 1.0000 C2H4O3  =  Pb(CH3OCO2)+  + 1.0000 H+
+        -llnl_gamma         3.0           
+        log_k    -1.5335
+        -delta_h +154.267 kcal/mol
+        -analytic -1.4773e+001 6.3698e-004 -2.3399e+002 5.0111e+000 1.2864e+005
+#       -Range: 0-300
+
+# Pb(Glyc)2, Pb(CH3OCO2)2
+      + 2.0000 C2H4O3 + 1.0000 Pb+2  =  Pb(CH3OCO2)2  + 2.0000 H+
+        -llnl_gamma         3.0           
+        log_k    -3.5873
+        -delta_h +308.946 kcal/mol
+        -analytic 1.1096e+001 -3.0559e-003 -5.7676e+003 -1.2814e+000 7.7865e+005
+#       -Range: 0-300
+
+# Pb(Lac)+, Pb(CH3CH2OCO2)+
+      + 1.0000 Pb+2 + 1.0000 C3H6O3  =  Pb(CH3CH2OCO2)+  + 1.0000 H+
+        -llnl_gamma         3.0           
+        log_k    -1.5833
+        -delta_h +163.610 kcal/mol
+        -analytic -1.3871e+001 2.6871e-003 -5.0054e+002 4.4527e+000 1.9242e+005
+#       -Range: 0-300
+
+# Pb(Lac)2, Pb(CH3CH2OCO2)2
+      + 2.0000 C3H6O3 + 1.0000 Pb+2  =  Pb(CH3CH2OCO2)2  + 2.0000 H+
+        -llnl_gamma         3.0           
+        log_k    -3.676
+        -delta_h +327.120 kcal/mol
+        -analytic -4.4899e+000 -2.4870e-003 -6.4849e+003 4.8300e+000 1.0115e+006
+#       -Range: 0-300
+
+# Pb(Pent)+, Pb(CH3(CH2)3CO2)+
+      + 1.0000 C4H9COOH + 1.0000 Pb+2  =  Pb(CH3(CH2)3CO2)+  + 1.0000 H+
+        -llnl_gamma         3.0           
+        log_k    -3.0471
+        -delta_h +133.322 kcal/mol
+        -analytic -2.4746e+001 5.6511e-003 -1.9305e+003 8.3485e+000 5.2061e+005
+#       -Range: 0-300
+
+# Pb(Pent)2, Pb(CH3(CH2)3CO2)2
+      + 2.0000 C4H9COOH + 1.0000 Pb+2  =  Pb(CH3(CH2)3CO2)2  + 2.0000 H+
+        -llnl_gamma         3.0           
+        log_k    -6.7246
+        -delta_h +265.793 kcal/mol
+        -analytic -2.7005e+001 3.4894e-003 -1.1468e+004 1.4273e+001 1.9937e+006
+#       -Range: 0-300
+
+# Pb(Prop)+, Pb(CH3CH2CO2)+
+      + 1.0000 C2H5COOH + 1.0000 Pb+2  =  Pb(CH3CH2CO2)+  + 1.0000 H+
+        -llnl_gamma         3.0           
+        log_k    -2.5567
+        -delta_h +122.252 kcal/mol
+        -analytic -1.6614e+001 2.8882e-003 -8.1215e+002 5.2485e+000 2.6253e+005
+#       -Range: 0-300
+
+# Pb(Prop)2, Pb(CH3CH2CO2)2
+      + 2.0000 C2H5COOH + 1.0000 Pb+2  =  Pb(CH3CH2CO2)2  + 2.0000 H+
+        -llnl_gamma         3.0           
+        log_k    -6.1631
+        -delta_h +244.164 kcal/mol
+        -analytic -8.3280e+000 2.5204e-004 -6.9233e+003 5.1398e+000 1.1223e+006
+#       -Range: 0-300
+
+# Pentanal, CH3(CH2)3CHO
+      + 1.5000 C2H4 + 1.0000 CH3COOH  =  CH3(CH2)3CHO  + 0.5000 O2
+        -llnl_gamma           3.0
+        log_k    -514.6206
+        -delta_h +67.100 kcal/mol
+        -analytic -2.2868e+001 -5.6572e-003 -7.1000e+003 7.5357e+000 -1.1078e+002
+#       -Range: 0-300
+
+# Pentanoate, C4H9COO-
+        + 1.0000 C4H9COOH  =  C4H9COO-  + 1.0000 H+
+        -llnl_gamma           4.0
+        log_k    -4.8452
+        -delta_h +134.380 kcal/mol
+        -analytic -7.1959e+001 -2.5255e-002 1.5595e+003 2.8045e+001 2.4355e+001
+#       -Range: 0-300
+
+# Pentanoic_acid, C4H9COOH
+      + 5.0000 HCO3- + 5.0000 H+  =  C4H9COOH  + 6.5000 O2
+        -llnl_gamma           3.0
+        log_k    -467.5638
+        -delta_h +133.690 kcal/mol
+        -analytic -4.1508E+03 -7.0450E-01 -6.2821E+02 1.5740E+03 -6.3823E-01
+#       -Range: 0-300
+
+# Phenol, C6H5OH
+    + 6.0000 HCO3- + 6.0000 H+  =  C6H5OH  + 7.0000 O2  + 3.0000 H2O
+        -llnl_gamma           3.0
+        log_k    -503.3718
+        -delta_h +36.640 kcal/mol
+        -analytic -4.4638E+03 -7.4406E-01 -6.3959E+02 1.6908E+03 -7.2665E-01
+#       -Range: 0-300
+
+# Phenylalanine, C9H11NO2
+    + 4.5000 C2H5NO2  =  C9H11NO2  + 3.5000 NH3  + 3.2500 O2  + 0.5000 H2O
+        -llnl_gamma           3.0
+        log_k    -715.0646
+        -delta_h +110.080 kcal/mol
+        -analytic 4.3141e+002 9.9794e-002 -1.0397e+005 -1.5181e+002 3.1041e+006
+#       -Range: 0-300
+
+# Pimelate, C7H10O4-2
+    + 3.5000 CH3COOH  =  C7H10O4-2  + 2.0000 H+  + 1.0000 H2O  + 1.0000 O2
+        -llnl_gamma           4.0
+        log_k    -4.486
+        -delta_h +234.040 kcal/mol
+        -analytic -1.8597e+002 -7.3478e-002 -1.8772e+004 7.3883e+001 -2.9286e+002
+#       -Range: 0-300
+
+# Pimelic_acid, C7H12O4
+      + 3.5000 CH3COOH  =  C7H12O4  + 1.0000 H2O  + 1.0000 O2
+        -llnl_gamma           3.0
+        log_k    -575.0718
+        -delta_h +253.720 kcal/mol
+        -analytic -8.7817e+001 -1.7044e-002 -1.9448e+004 3.2348e+001 -3.0344e+002
+#       -Range: 0-300
+
+# Propanal, CH3CH2CHO
+      + 1.0000 CH3COOH + 0.5000 C2H4  =  CH3CH2CHO  + 0.5000 O2
+        -llnl_gamma           3.0
+        log_k    -296.0849
+        -delta_h +57.360 kcal/mol
+        -analytic -1.2713e+000 3.9198e-003 -1.1322e+004 -6.8971e-001 -1.7667e+002
+#       -Range: 0-300
+
+# Propane, C3H8
+      + 1.5000 C2H6 + 0.2500 O2  =  C3H8  + 0.5000 H2O
+        -llnl_gamma           3.0
+        log_k    -363.0881
+        -delta_h +30.490 kcal/mol
+        -analytic -6.4646e+001 -1.3427e-002 9.8352e+003 2.3379e+001 -3.1351e+005
+#       -Range: 0-300
+
+#C7H8 from J.Thom
+        CH4 + C6H6 = C7H8 + H2
+	-llnl_gamma           3.0
+        log_k -7.82476
+        -analytic -6.78979e1 -1.31838e-2 -1.34773e0 2.58679e1 9.83945e-1
+#       -Range: 0-300
+
+# Propanoate, C2H5COO-
+        + 1.0000 C2H5COOH  =  C2H5COO-  + 1.0000 H+
+        -llnl_gamma           4.0
+        log_k    -4.8892
+        -delta_h +122.630 kcal/mol
+        -analytic -9.5201e+001 -3.2154e-002 2.0655e+003 3.7566e+001 3.2258e+001
+#       -Range: 0-300
+
+# C2H5COOH, C2H5COOH
+      + 3.0000 HCO3- + 3.0000 H+  =  C2H5COOH  + 3.5000 O2
+        -llnl_gamma           3.0
+        log_k    -250.1276
+        -delta_h +122.470 kcal/mol
+        -analytic -2.2143E+03 -3.6918E-01 -5.6115E+02 8.3892E+02 -1.6485E-01
+#       -Range: 0-300
+
+# Sebacate, C10H16O4-2
+    + 5.0000 CH3COOH  =  C10H16O4-2  + 2.5000 O2  + 2.0000 H+  + 1.0000 H2O
+        -llnl_gamma           4.0
+        log_k    -4.5446
+        -delta_h +246.230 kcal/mol
+        -analytic -2.7931e+002 -6.9587e-002 -4.8910e+004 1.0481e+002 -7.6312e+002
+#       -Range: 0-300
+
+# Sebacic_acid, C10H18O4
+      + 5.0000 CH3COOH  =  C10H18O4  + 2.5000 O2  + 1.0000 H2O
+        -llnl_gamma           3.0
+        log_k    -904.7629
+        -delta_h +246.000 kcal/mol
+        -analytic -2.2715e+002 -2.7047e-002 -4.8330e+004 8.1858e+001 -7.5408e+002
+#       -Range: 0-300
+
+# Serine, C3H7NO3
+    + 1.5000 C2H5NO2 + 0.5000 H2O  =  C3H7NO3  + 0.5000 NH3  + 0.2500 O2
+        -llnl_gamma           3.0
+        log_k    -189.3549
+        -delta_h +170.800 kcal/mol
+        -analytic -3.4133e+001 -7.9911e-005 -6.6066e+003 1.1810e+001 -1.0308e+002
+#       -Range: 0-300
+
+# Sr(Ala)+, Sr(C3H6NO2)+
+      + 1.0000 Sr+2 + 1.0000 C3H7NO2  =  Sr(C3H6NO2)+  + 1.0000 H+
+        -llnl_gamma         3.0           
+        log_k    -9.6244
+        -delta_h +247.624 kcal/mol
+        -analytic -1.5372e-001 6.3659e-003 -5.3387e+003 9.4940e-001 3.7366e+005
+#       -Range: 0-300
+
+# Sr(Ala)2, Sr(C3H6NO2)2
+      + 2.0000 C3H7NO2 + 1.0000 Sr+2  =  Sr(C3H6NO2)2  + 2.0000 H+
+        -llnl_gamma         3.0           
+        log_k    -19.7391
+        -delta_h +363.933 kcal/mol
+        -analytic 2.2701e+001 5.7649e-003 -1.5582e+004 -2.6780e+000 1.3116e+006
+#       -Range: 0-300
+
+# Sr(But)+, Sr(CH3(CH2)2CO2)+
+      + 1.0000 Sr+2 + 1.0000 C3H7COOH  =  Sr(CH3(CH2)2CO2)+  + 1.0000 H+
+        -llnl_gamma         3.0           
+        log_k    -4.6876
+        -delta_h +257.725 kcal/mol
+        -analytic 3.9063e+000 4.6099e-003 -3.2349e+003 -1.7801e+000 4.7152e+005
+#       -Range: 0-300
+
+# Sr(But)2, Sr(CH3(CH2)2CO2)2
+      + 2.0000 C3H7COOH + 1.0000 Sr+2  =  Sr(CH3(CH2)2CO2)2  + 2.0000 H+
+        -llnl_gamma         3.0           
+        log_k    -9.716
+        -delta_h +383.903 kcal/mol
+        -analytic -7.5798e+000 1.7956e-003 -9.0604e+003 4.8509e+000 1.3997e+006
+#       -Range: 0-300
+
+# Sr(For)+, Sr(CHO2)+
+      + 1.0000 Sr+2 + 1.0000 HCOOH  =  Sr(CHO2)+  + 1.0000 H+
+        -llnl_gamma         3.0           
+        log_k    -2.3632
+        -delta_h +233.167 kcal/mol
+        -analytic -7.7187e+000 -1.6025e-003 -1.4308e+002 2.3659e+000 4.1368e+004
+#       -Range: 0-300
+
+# Sr(For)2, Sr(CHO2)2
+      + 2.0000 HCOOH + 1.0000 Sr+2  =  Sr(CHO2)2  + 2.0000 H+
+        -llnl_gamma         3.0           
+        log_k    -5.2857
+        -delta_h +335.415 kcal/mol
+        -analytic 1.2568e+001 -4.6580e-003 -2.6237e+003 -4.2863e+000 2.6225e+005
+#       -Range: 0-300
+
+# Sr(Gly)+, Sr(C2H4NO2)+
+      + 1.0000 Sr+2 + 1.0000 C2H5NO2  =  Sr(C2H4NO2)+  + 1.0000 H+
+        -llnl_gamma         3.0           
+        log_k    -8.8283
+        -delta_h +239.307 kcal/mol
+        -analytic 2.8102e+000 7.4407e-003 -4.2138e+003 -8.6544e-001 2.1596e+005
+#       -Range: 0-300
+
+# Sr(Gly)2, Sr(C2H4NO2)2
+      + 2.0000 C2H5NO2 + 1.0000 Sr+2  =  Sr(C2H4NO2)2  + 2.0000 H+
+        -llnl_gamma         3.0           
+        log_k    -18.1764
+        -delta_h +347.420 kcal/mol
+        -analytic -2.8343e+001 -5.5578e-004 -9.2508e+003 1.3694e+001 6.6583e+005
+#       -Range: 0-300
+
+# Sr(Glyc)+, Sr(CH3OCO2)+
+      + 1.0000 Sr+2 + 1.0000 C2H4O3  =  Sr(CH3OCO2)+  + 1.0000 H+
+        -llnl_gamma         3.0           
+        log_k    -2.5237
+        -delta_h +286.078 kcal/mol
+        -analytic -6.4133e+000 5.4199e-004 -1.3135e+003 2.2348e+000 2.3242e+005
+#       -Range: 0-300
+
+# Sr(Glyc)2, Sr(CH3OCO2)2
+      + 2.0000 C2H4O3 + 1.0000 Sr+2  =  Sr(CH3OCO2)2  + 2.0000 H+
+        -llnl_gamma         3.0           
+        log_k    -5.3971
+        -delta_h +441.109 kcal/mol
+        -analytic 1.3286e+001 -5.0599e-004 -5.9522e+003 -3.1148e+000 8.1395e+005
+#       -Range: 0-300
+
+# Sr(Lac)+, Sr(CH3CH2OCO2)+
+      + 1.0000 Sr+2 + 1.0000 C3H6O3  =  Sr(CH3CH2OCO2)+  + 1.0000 H+
+        -llnl_gamma         3.0           
+        log_k    -2.8829
+        -delta_h +295.697 kcal/mol
+        -analytic -4.0445e+000 1.9255e-003 -1.8712e+003 1.2700e+000 3.3209e+005
+#       -Range: 0-300
+
+# Sr(Lac)2, Sr(CH3CH2OCO2)2
+      + 2.0000 C3H6O3 + 1.0000 Sr+2  =  Sr(CH3CH2OCO2)2  + 2.0000 H+
+        -llnl_gamma         3.0           
+        log_k    -6.0561
+        -delta_h +459.421 kcal/mol
+        -analytic -1.4468e+001 -2.5097e-003 -6.2399e+003 7.4467e+000 1.0390e+006
+#       -Range: 0-300
+
+# Sr(Pent)+, Sr(CH3(CH2)3CO2)+
+      Sr+2  + 1.0000 C4H9COOH  =  Sr(CH3(CH2)3CO2)+  + 1.0000 H+
+        -llnl_gamma         3.0           
+        log_k    -5.0475
+        -delta_h +263.755 kcal/mol
+        -analytic -1.6735e+001 4.7533e-003 -3.4901e+003 5.9457e+000 6.4784e+005
+#       -Range: 0-300
+
+# Sr(Pent)2, Sr(CH3(CH2)3CO2)2
+      + 2.0000 C4H9COOH + 1.0000 Sr+2  =  Sr(CH3(CH2)3CO2)2  + 2.0000 H+
+        -llnl_gamma         3.0           
+        log_k    -10.3845
+        -delta_h +395.432 kcal/mol
+        -analytic -2.1107e+001 5.6147e-003 -1.2655e+004 1.1415e+001 2.0705e+006
+#       -Range: 0-300
+
+# Sr(Prop)+, Sr(CH3CH2CO2)+
+      Sr+2  + 1.0000 C2H5COOH  =  Sr(CH3CH2CO2)+  + 1.0000 H+
+        -llnl_gamma         3.0           
+        log_k    -4.6568
+        -delta_h +252.548 kcal/mol
+        -analytic -6.6891e+000 2.5586e-003 -2.4244e+003 2.0550e+000 3.8526e+005
+#       -Range: 0-300
+
+# Sr(Prop)2, Sr(CH3CH2CO2)2
+      + 2.0000 C2H5COOH + 1.0000 Sr+2  =  Sr(CH3CH2CO2)2  + 2.0000 H+
+        -llnl_gamma         3.0           
+        log_k    -9.653
+        -delta_h +374.036 kcal/mol
+        -analytic -1.7427e+001 2.9439e-004 -7.2086e+003 7.6682e+000 1.1487e+006
+#       -Range: 0-300
+
+# Suberate, C8H12O4-2
+    + 4.0000 CH3COOH  =  C8H12O4-2  + 2.0000 H+  + 1.5000 O2  + 1.0000 H2O
+        -llnl_gamma           4.0
+        log_k    -4.508
+        -delta_h +238.130 kcal/mol
+        -analytic -2.2072e+002 -7.2265e-002 -2.8694e+004 8.5459e+001 -4.4768e+002
+#       -Range: 0-300
+
+# Suberic_acid, C8H14O4
+      + 4.0000 CH3COOH  =  C8H14O4  + 1.5000 O2  + 1.0000 H2O
+        -llnl_gamma           3.0
+        log_k    -685.0983
+        -delta_h +237.760 kcal/mol
+        -analytic 3.0275e+002 3.8350e-002 -5.4760e+004 -1.0730e+002 1.5882e+006
+#       -Range: 0-300
+
+# Succinate, C4H4O4-2
+    + 2.0000 CH3COOH + 0.5000 O2  =  C4H4O4-2  + 2.0000 H+  + 1.0000 H2O
+        -llnl_gamma           4.0
+        log_k    -4.2075
+        -delta_h +217.350 kcal/mol
+        -analytic -1.2187e+002 -7.6672e-002 1.1465e+004 5.2865e+001 1.7894e+002
+#       -Range: 0-300
+
+# Succinic_acid, C4H6O4
+    + 4.0000 HCO3- + 4.0000 H+  =  C4H6O4  + 1.0000 H2O  + 3.5000 O2
+        -llnl_gamma           3.0
+        log_k    -249.5736
+        -delta_h +218.000 kcal/mol
+        -analytic -2.2145E+03 -3.6471E-01 -5.6115E+02 8.3864E+02 -1.6486E-01
+#       -Range: 0-300
+
+# Threonine, C4H9NO3
+    + 2.0000 C2H5NO2 + 1.0000 H2O  =  C4H9NO3  + 1.0000 NH3  + 1.0000 O2
+        -llnl_gamma           3.0
+        log_k    -298.0694
+        -delta_h +179.100 kcal/mol
+        -analytic -1.0140e+002 6.4713e-004 -2.0508e+004 3.5679e+001 -3.1999e+002
+#       -Range: 0-300
+
+# Toluene, C6H5CH3
+    + 7.0000 HCO3- + 7.0000 H+  =  C6H5CH3  + 9.0000 O2  + 3.0000 H2O
+        -llnl_gamma           3.0
+        log_k    -643.4017
+        -delta_h -3.28 kcal/mol
+        -analytic -5.7062E+03 -9.5845E-01 -6.8381E+02 2.1621E+03 -1.1553E+00
+#       -Range: 0-300
+
+# Tryptophan, C11H12N2O2
+    + 5.5000 C2H5NO2  =  C11H12N2O2  + 3.5000 NH3  + 3.2500 O2  + 2.5000 H2O
+        -llnl_gamma           3.0
+        log_k    -821.6547
+        -delta_h +97.800 kcal/mol
+        -analytic 2.0110e+002 6.4379e-002 -9.2769e+004 -6.7930e+001 2.8656e+006
+#       -Range: 0-300
+
+# Tyrosine, C9H11NO3
+    + 4.5000 C2H5NO2  =  C9H11NO3  + 3.5000 NH3  + 2.7500 O2  + 0.5000 H2O
+        -llnl_gamma           3.0
+        log_k    -685.9078
+        -delta_h +157.400 kcal/mol
+        -analytic 8.1097e+001 4.1846e-002 -7.3858e+004 -2.6230e+001 1.7718e+006
+#       -Range: 0-300
+
+# Undecanoate, C11H21O2-
+      + 5.5000 CH3COOH  =  C11H21O2-  + 4.5000 O2  + 1.0000 H+
+        -llnl_gamma           4.0
+        log_k    -4.9258
+        -delta_h +168.370 kcal/mol
+        -analytic -3.4192e+002 -1.8413e-002 -8.6143e+004 1.1839e+002 -1.3441e+003
+#       -Range: 0-300
+
+# Undecanoic_acid, C11H22O2
+        + 5.5000 CH3COOH  =  C11H22O2  + 4.5000 O2
+        -llnl_gamma           3.0
+        log_k    -1119.4911
+        -delta_h +167.870 kcal/mol
+        -analytic -3.8607e+002 -2.5829e-002 -8.4510e+004 1.3690e+002 -1.3186e+003
+#       -Range: 0-300
+
+# Urea, (NH2)2CO
+    + 2.0000 NH3 + 1.0000 HCO3- + 1.0000 H+  =  (NH2)2CO  + 2.0000 H2O
+        -llnl_gamma           3.0
+        log_k    -NH3(aq)
+        -delta_h +48.720 kcal/mol
+        -analytic 1.0904e+002 3.5979e-002 -6.9287e+002 -4.4776e+001 -1.0844e+001
+#       -Range: 0-300
+
+# Valine, C5H11NO2
+    + 2.5000 C2H5NO2 + 1.5000 H2O  =  C5H11NO2  + 2.2500 O2  + 1.5000 NH3
+        -llnl_gamma           3.0
+        log_k    +8.7263
+        -delta_h +147.300 kcal/mol
+        -analytic 3.7382e+001 2.7415e-002 -5.6188e+004 -1.2674e+001 1.1178e+006
+#       -Range: 0-300
+
+# Yb(But)+2, Yb(CH3(CH2)2CO2)+2
+      + 1.0000 Yb+3 + 1.0000 C3H7COOH  =  Yb(CH3(CH2)2CO2)+2  + 1.0000 H+
+        -llnl_gamma         3.0           
+        log_k    -2.1382
+        -delta_h +291.999 kcal/mol
+        -analytic -1.2860e+001 1.7057e-003 -2.0611e+003 4.3737e+000 5.6186e+005
+#       -Range: 0-300
+
+# Yb(But)2+, Yb(CH3(CH2)2CO2)2+
+      + 2.0000 C3H7COOH + 1.0000 Yb+3  =  Yb(CH3(CH2)2CO2)2+  + 2.0000 H+
+        -llnl_gamma         3.0           
+        log_k    -5.046
+        -delta_h +422.417 kcal/mol
+        -analytic -2.4830e+001 4.6045e-003 -5.0416e+003 8.6785e+000 1.2339e+006
+#       -Range: 0-300
+
+# Yb(For)+2, Yb(CHO2)+2
+      + 1.0000 Yb+3 + 1.0000 HCOOH  =  Yb(CHO2)+2  + 1.0000 H+
+        -llnl_gamma         3.0           
+        log_k    -1.0533
+        -delta_h +265.749 kcal/mol
+        -analytic -4.3955e+000 -1.0863e-003 -2.9561e+002 1.0868e+000 1.7552e+005
+#       -Range: 0-300
+
+# Yb(For)2+, Yb(CHO2)2+
+      + 2.0000 HCOOH + 1.0000 Yb+3  =  Yb(CHO2)2+  + 2.0000 H+
+        -llnl_gamma         3.0           
+        log_k    -2.8858
+        -delta_h +370.998 kcal/mol
+        -analytic 1.6276e+000 -3.1580e-003 -1.1548e+002 -2.0889e+000 1.7727e+005
+#       -Range: 0-300
+
+# Yb(Pent)+2, Yb(CH3(CH2)3CO2)+2
+      Yb+3  + 1.0000 C4H9COOH  =  Yb(CH3(CH2)3CO2)+2  + 1.0000 H+
+        -llnl_gamma         3.0           
+        log_k    -2.1675
+        -delta_h +298.479 kcal/mol
+        -analytic -2.3047e+001 2.8250e-003 -2.9411e+003 8.5036e+000 7.8951e+005
+#       -Range: 0-300
+
+# Yb(Pent)2+, Yb(CH3(CH2)3CO2)2+
+      + 2.0000 C4H9COOH + 1.0000 Yb+3  =  Yb(CH3(CH2)3CO2)2+  + 2.0000 H+
+        -llnl_gamma         3.0           
+        log_k    -5.1142
+        -delta_h +434.659 kcal/mol
+        -analytic -5.2700e+001 8.2187e-003 -7.2378e+003 1.9860e+001 1.8060e+006
+#       -Range: 0-300
+
+# Yb(Prop)+2, Yb(CH3CH2CO2)+2
+      Yb+3  + 1.0000 C2H5COOH  =  Yb(CH3CH2CO2)+2  + 1.0000 H+
+        -llnl_gamma         3.0           
+        log_k    -2.3266
+        -delta_h +286.522 kcal/mol
+        -analytic -6.7242e+000 2.3108e-003 -2.1680e+003 2.0842e+000 5.1913e+005
+#       -Range: 0-300
+
+# Yb(Prop)2+, Yb(CH3CH2CO2)2+
+      + 2.0000 C2H5COOH + 1.0000 Yb+3  =  Yb(CH3CH2CO2)2+  + 2.0000 H+
+        -llnl_gamma         3.0           
+        log_k    -5.3927
+        -delta_h +412.078 kcal/mol
+        -analytic -3.8113e+001 1.3154e-003 -3.4162e+003 1.3121e+001 1.0092e+006
+#       -Range: 0-300
+
+# Zn(Ala)+, Zn(C3H6NO2)+
+      + 1.0000 Zn+2 + 1.0000 C3H7NO2  =  Zn(C3H6NO2)+  + 1.0000 H+
+        -llnl_gamma         3.0           
+        log_k    -5.4147
+        -delta_h +161.048 kcal/mol
+        -analytic 1.2672e+001 6.7980e-003 -5.1247e+003 -3.5266e+000 5.1686e+005
+#       -Range: 0-300
+
+# Zn(Ala)2, Zn(C3H6NO2)2
+      + 2.0000 C3H7NO2 + 1.0000 Zn+2  =  Zn(C3H6NO2)2  + 2.0000 H+
+        -llnl_gamma         3.0           
+        log_k    -11.4994
+        -delta_h +283.389 kcal/mol
+        -analytic 4.4585e+001 1.2039e-002 -1.3805e+004 -1.1865e+001 1.4233e+006
+#       -Range: 0-300
+
+# Zn(But)+, Zn(CH3(CH2)2CO2)+
+      + 1.0000 Zn+2 + 1.0000 C3H7COOH  =  Zn(CH3(CH2)2CO2)+  + 1.0000 H+
+        -llnl_gamma         3.0           
+        log_k    -3.3682
+        -delta_h +166.539 kcal/mol
+        -analytic -1.6276e+001 9.6461e-004 -1.8810e+003 5.4462e+000 4.8622e+005
+#       -Range: 0-300
+
+# Zn(But)2, Zn(CH3(CH2)2CO2)2
+      + 2.0000 C3H7COOH + 1.0000 Zn+2  =  Zn(CH3(CH2)2CO2)2  + 2.0000 H+
+        -llnl_gamma         3.0           
+        log_k    -7.2956
+        -delta_h +296.560 kcal/mol
+        -analytic -1.3591e+001 4.2586e-003 -7.2513e+003 5.4031e+000 1.4233e+006
+#       -Range: 0-300
+
+# Zn(For)+, Zn(CHO2)+
+      + 1.0000 Zn+2 + 1.0000 HCOOH  =  Zn(CHO2)+  + 1.0000 H+
+        -llnl_gamma         3.0           
+        log_k    -1.9828
+        -delta_h +140.698 kcal/mol
+        -analytic -1.1156e+001 -2.5823e-003 7.3093e+001 3.4639e+000 1.0064e+005
+#       -Range: 0-300
+
+# Zn(For)2, Zn(CHO2)2
+      + 2.0000 HCOOH + 1.0000 Zn+2  =  Zn(CHO2)2  + 2.0000 H+
+        -llnl_gamma         3.0           
+        log_k    -4.5857
+        -delta_h +245.726 kcal/mol
+        -analytic -7.1074e-001 -3.3021e-003 -9.4938e+002 -1.0872e+000 2.6619e+005
+#       -Range: 0-300
+
+# Zn(Gly)+, Zn(C2H4NO2)+
+      + 1.0000 Zn+2 + 1.0000 C2H5NO2  =  Zn(C2H4NO2)+  + 1.0000 H+
+        -llnl_gamma         3.0           
+        log_k    -4.398
+        -delta_h +151.609 kcal/mol
+        -analytic 1.4690e+000 6.2605e-003 -3.1652e+003 -1.7705e-001 2.9610e+005
+#       -Range: 0-300
+
+# Zn(Gly)2, Zn(C2H4NO2)2
+      + 2.0000 C2H5NO2 + 1.0000 Zn+2  =  Zn(C2H4NO2)2  + 2.0000 H+
+        -llnl_gamma         3.0           
+        log_k    -9.7468
+        -delta_h +267.408 kcal/mol
+        -analytic -6.7271e+000 5.7103e-003 -7.3518e+003 4.5306e+000 7.7709e+005
+#       -Range: 0-300
+
+# Zn(Glyc)+, Zn(CH3OCO2)+
+      + 1.0000 Zn+2 + 1.0000 C2H4O3  =  Zn(CH3OCO2)+  + 1.0000 H+
+        -llnl_gamma         3.0           
+        log_k    -1.4536
+        -delta_h +194.550 kcal/mol
+        -analytic -1.1705e+001 -8.4917e-004 -8.2775e+002 4.0500e+000 2.9059e+005
+#       -Range: 0-300
+
+# Zn(Glyc)2, Zn(CH3OCO2)2
+      + 2.0000 C2H4O3 + 1.0000 Zn+2  =  Zn(CH3OCO2)2  + 2.0000 H+
+        -llnl_gamma         3.0           
+        log_k    -3.4371
+        -delta_h +353.139 kcal/mol
+        -analytic 6.2982e-001 9.5823e-004 -3.9294e+003 -1.4746e-001 8.1885e+005
+#       -Range: 0-300
+
+# Zn(Lac)+, Zn(CH3CH2OCO2)+
+      + 1.0000 Zn+2 + 1.0000 C3H6O3  =  Zn(CH3CH2OCO2)+  + 1.0000 H+
+        -llnl_gamma         3.0           
+        log_k    -1.6632
+        -delta_h +200.064 kcal/mol
+        -analytic -1.2294e+001 1.2442e-003 -1.5665e+003 4.7943e+000 3.2586e+005
+#       -Range: 0-300
+
+# Zn(Lac)2, Zn(CH3CH2OCO2)2
+      + 2.0000 C3H6O3 + 1.0000 Zn+2  =  Zn(CH3CH2OCO2)2  + 2.0000 H+
+        -llnl_gamma         3.0           
+        log_k    -3.9758
+        -delta_h +364.728 kcal/mol
+        -analytic 3.8951e+000 2.6835e-003 -7.1188e+003 1.0404e+000 1.1253e+006
+#       -Range: 0-300
+
+# Zn(Pent)+, Zn(CH3(CH2)3CO2)+
+      Zn+2  + 1.0000 C4H9COOH =  Zn(CH3(CH2)3CO2)+  + 1.0000 H+
+        -llnl_gamma         3.0           
+        log_k    -3.4869
+        -delta_h +172.896 kcal/mol
+        -analytic -1.1325e+001 4.3921e-003 -3.5920e+003 4.0708e+000 7.5781e+005
+#       -Range: 0-300
+
+# Zn(Pent)2, Zn(CH3(CH2)3CO2)2
+      + 2.0000 C4H9COOH + 1.0000 Zn+2  =  Zn(CH3(CH2)3CO2)2  + 2.0000 H+
+        -llnl_gamma         3.0           
+        log_k    -7.5243
+        -delta_h +308.690 kcal/mol
+        -analytic -1.2210e+001 1.0120e-002 -1.1570e+004 6.6228e+000 2.1453e+006
+#       -Range: 0-300
+
+# Zn(Prop)+, Zn(CH3CH2CO2)+
+      Zn+2  + 1.0000 C2H5COOH  =  Zn(CH3CH2CO2)+  + 1.0000 H+
+        -llnl_gamma         3.0           
+        log_k    -3.6467
+        -delta_h +160.939 kcal/mol
+        -analytic -1.2581e+001 1.0699e-003 -1.9249e+003 4.0899e+000 4.4167e+005
+#       -Range: 0-300
+
+# Zn(Prop)2, Zn(CH3CH2CO2)2
+      + 2.0000 C2H5COOH + 1.0000 Zn+2  =  Zn(CH3CH2CO2)2  + 2.0000 H+
+        -llnl_gamma         3.0           
+        log_k    -7.8029
+        -delta_h +285.915 kcal/mol
+        -analytic 5.0990e+000 6.7118e-003 -7.1926e+003 -2.0259e+000 1.2684e+006
+#       -Range: 0-300
+
+# a-Aminobutyric_acid, C4H9NO2
+    + 2.0000 C2H5NO2 + 1.0000 H2O  =  C4H9NO2  + 1.5000 O2  + 1.0000 NH3
+        -llnl_gamma           3.0
+        log_k    +8.5576
+        -delta_h +138.180 kcal/mol
+        -analytic -1.4296e+002 -5.6984e-004 -2.6712e+004 5.0706e+001 -4.1677e+002
+#       -Range: 0-300
+
+# m-Toluate, C8H7O2-
+    + 4.0000 CH3COOH  =  C8H7O2-  + 4.0000 H2O  + 1.0000 H+  + 1.0000 O2
+        -llnl_gamma           4.0
+        log_k    -1.9205
+        -delta_h +95.350 kcal/mol
+        -analytic -2.1064e+002 -3.7768e-002 -1.3591e+004 7.7265e+001 -2.1201e+002
+#       -Range: 0-300
+
+# m-Toluic_acid, C8H8O2
+      + 4.0000 CH3COOH  =  C8H8O2  + 4.0000 H2O  + 1.0000 O2
+        -llnl_gamma           3.0
+        log_k    +2.3383
+        -delta_h +95.450 kcal/mol
+        -analytic -3.8131e+000 4.7688e-003 -2.3805e+004 1.3041e+000 6.1998e+005
+#       -Range: 0-300
+
+# n-Butane, C4H10
+      + 2.0000 C2H6 + 0.5000 O2  =  C4H10  + 1.0000 H2O
+        -llnl_gamma           3.0
+        log_k    -471.7285
+        -delta_h +36.230 kcal/mol
+        -analytic -4.4434e+001 -1.4522e-002 1.4959e+004 1.6121e+001 -3.5819e+005
+#       -Range: 0-300
+
+# n-Butylbenzene, C6H5C4H9
+#      + 6.0000 H2O + 5.0000 C6H6  =  C6H5C4H9  + 3.0000 O2
+#	does not balance
+#        -llnl_gamma           3.0
+#        log_k    -2907.6453
+#        -delta_h +14.430 kcal/mol
+#        -analytic 6.8560e+002 1.2459e-001 -1.0249e+005 -2.5284e+002 2.3594e+006
+#       -Range: 0-300
+
+# n-Heptane, C7H16
+      + 3.5000 C2H6 + 1.2500 O2  =  C7H16  + 2.5000 H2O
+        -llnl_gamma           3.0
+        log_k    -797.97
+        -delta_h +52.950 kcal/mol
+        -analytic 1.3006e+002 -5.8965e-003 2.2874e+004 -4.5370e+001 3.5689e+002
+#       -Range: 0-300
+
+# n-Heptylbenzene, C6H5C7H15
+#      + 10.5000 H2O + 6.5000 C6H6  =  C6H5C7H15  + 5.2500 O2
+#	does not balance
+#        -llnl_gamma           3.0
+#        log_k    -3886.5811
+#        -delta_h +31.090 kcal/mol
+#        -analytic -5.4784e+001 4.5194e-002 -1.1072e+005 8.0680e+000 -1.7277e+003
+#       -Range: 0-300
+
+# n-Hexane, C6H14
+      + 3.0000 C2H6 + 1.0000 O2  =  C6H14  + 2.0000 H2O
+        -llnl_gamma           3.0
+        log_k    -689.2922
+        -delta_h +47.400 kcal/mol
+        -analytic -8.0362e+001 -2.8468e-002 2.9412e+004 2.9224e+001 -7.0316e+005
+#       -Range: 0-300
+
+# n-Hexylbenzene, C6H5C6H13
+      + 3.0000 H2O + 2.0000 C6H6  =  C6H5C6H13  + 1.5000 O2
+        -llnl_gamma           3.0
+        log_k    -1186.7026
+        -delta_h +25.590 kcal/mol
+        -analytic 3.5759e+002 6.3935e-002 -5.2899e+004 -1.3148e+002 1.2819e+006
+#       -Range: 0-300
+
+# n-Octane, C8H18
+      + 4.0000 C2H6 + 1.5000 O2  =  C8H18  + 3.0000 H2O
+        -llnl_gamma           3.0
+        log_k    -906.6918
+        -delta_h +59.410 kcal/mol
+        -analytic -1.4173e+002 -4.6447e-002 4.5236e+004 5.1540e+001 -1.1006e+006
+#       -Range: 0-300
+
+# n-Octylbenzene, C6H5C8H17
+#      + 12.0000 H2O + 7.0000 C6H6  =  C6H5C8H17  + 6.0000 O2
+#	does not balance
+#        -llnl_gamma           3.0
+#        log_k    -4212.6143
+#        -delta_h +36.760 kcal/mol
+#        -analytic 1.2934e+003 2.4001e-001 -2.0402e+005 -4.7773e+002 4.5749e+006
+#       -Range: 0-300
+
+# n-Pentane, C5H12
+      + 2.5000 C2H6 + 0.7500 O2  =  C5H12  + 1.5000 H2O
+        -llnl_gamma           3.0
+        log_k    -580.4385
+        -delta_h +41.560 kcal/mol
+        -analytic 8.4526e+000 -1.1432e-002 1.8295e+004 -2.8367e+000 -3.1818e+005
+#       -Range: 0-300
+
+# n-Pentylbenzene, C6H5C5H11
+#      + 7.5000 H2O + 5.5000 C6H6  =  C6H5C5H11  + 3.7500 O2
+#	does not balance
+#        -llnl_gamma           3.0
+#        log_k    -3233.7886
+#        -delta_h +19.750 kcal/mol
+#        -analytic 2.9887e+002 7.2990e-002 -9.9228e+004 -1.1348e+002 1.3767e+006
+#       -Range: 0-300
+
+# n-Propylbenzene, C6H5C3H7
+      + 1.5000 H2O + 1.5000 C6H6  =  C6H5C3H7  + 0.7500 O2
+        -llnl_gamma           3.0
+        log_k    -860.618
+        -delta_h +8.630 kcal/mol
+        -analytic -4.3768e+000 6.3937e-003 -1.5469e+004 0.0000e+000 0.0000e+000
+#       -Range: 0-300
+
+# o-Toluate, C8H7O2-
+    + 4.0000 CH3COOH  =  C8H7O2-  + 4.0000 H2O  + 1.0000 H+  + 1.0000 O2
+        -llnl_gamma           4.0
+        log_k    -3.9069
+        -delta_h +94.070 kcal/mol
+        -analytic -2.2819e+002 -3.9422e-002 -1.3238e+004 8.3275e+001 -2.0650e+002
+#       -Range: 0-300
+
+# o-Toluic_acid, C8H8O2
+      + 4.0000 CH3COOH  =  C8H8O2  + 4.0000 H2O  + 1.0000 O2
+        -llnl_gamma           3.0
+        log_k    -642.3493
+        -delta_h +92.640 kcal/mol
+        -analytic 8.2106e+001 1.6240e-002 -2.9218e+004 -2.9637e+001 8.9007e+005
+#       -Range: 0-300
+
+# p-Toluate, C8H7O2-
+    + 4.0000 CH3COOH  =  C8H7O2-  + 4.0000 H2O  + 1.0000 H+  + 1.0000 O2
+        -llnl_gamma           4.0
+        log_k    -1.6786
+        -delta_h +96.160 kcal/mol
+        -analytic -1.9101e+002 -3.8193e-002 -1.4330e+004 7.0482e+001 -2.2355e+002
+#       -Range: 0-300
+
+# p-Toluic_acid, C8H8O2
+      + 4.0000 CH3COOH  =  C8H8O2  + 4.0000 H2O  + 1.0000 O2
+        -llnl_gamma           3.0
+        log_k    +2.6901
+        -delta_h +96.190 kcal/mol
+        -analytic 1.5812e+002 2.5784e-002 -3.1991e+004 -5.7207e+001 1.0103e+006
+#       -Range: 0-300
+
+# U(But)+2, U(CH3(CH2)2CO2)+2
+	1.0000 U+3  + 1.0000 C3H7COOH = U(CH3(CH2)2CO2)+2 + 1.0000 H+
+        -llnl_gamma           4.5
+        log_k    -2.1498
+        -delta_h  248.272 kcal/mol
+	-analytic  4.8984E+01	2.2598E-02	-5.4323E+02	-2.2538E+01	1.6299E+00
+#       -Range: 0-300
+
+# U(But)2+, U(CH3(CH2)2CO2)2+
+	1.0000 U+3  + 2.0000 C3H7COOH = U(CH3(CH2)2CO2)2+ + 2.0000 H+
+        -llnl_gamma           4.5
+        log_k    -4.9572
+        -delta_h  377.871 kcal/mol
+	-analytic  7.8056E+01	4.5216E-02	-5.4214E+02	-3.8131E+01	1.6380E+00
+#       -Range: 0-300
+
+# U(For)+2, U(CHO2)+2
+	1.0000 U+3  + 1.0000 HCOOH = U(CHO2)+2 + 1.0000 H+
+        -llnl_gamma           4.5
+        log_k    -1.0650
+        -delta_h  221.372 kj/mol
+	-analytic 3.4236E+01  7.8056E+01	4.5216E-02	-5.4214E+02	-3.8131E+01	1.6380E+00
+#       -Range: 0-300
+
+# U(For)2+, U(CHO2)2+
+	1.0000 U+3  + 2.0000 HCOOH = U(CHO2)2+ + 2.0000 H+
+        -llnl_gamma           4.0
+        log_k    -2.2378
+        -delta_h  325.914 kj/mol
+	-analytic  3.4236E+01	3.5094E-03	-5.4368E+02	-1.4325E+01	1.6273E+00
+#	-Range: 0-300
+
+# U(Pent)+2, U(CH3(CH2)3CO2)+2
+	1.0000 U+3  + 1.0000 C4H9COOH = U(CH3(CH2)3CO2)+2 + 1.0000 H+
+        -llnl_gamma           4.5
+        log_k    -2.1791
+        -delta_h  254.046 kj/mol
+	-analytic  6.0007E+01	3.2104E-02	-5.4273E+02	-2.8145E+01	1.6343E+00
+#	-Range: 0-300
+
+# U(Prop)+2, U(CH3CH2CO2)+2
+	1.0000 U+3  + 1.0000 C2H5COOH = U(CH3CH2CO2)+2 + 1.0000 H+
+        -llnl_gamma           4.5
+        log_k    -2.2084
+        -delta_h  242.291 kj/mol
+	-analytic  4.5186E+01	2.0784E-02	-5.4323E+02	-2.0809E+01	1.6310E+00
+#	-Range: 0-300
+
+# U(Prop)2+, U(CH3CH2CO2)2+
+	1.0000 U+3  + 2.0000 C2H5COOH = U(CH3CH2CO2)2+ + 2.0000 H+
+        -llnl_gamma           4.0
+        log_k    -5.3149
+        -delta_h  366.155 kj/mol
+	-analytic  6.7383E+01	3.8662E-02	-5.4239E+02	-3.3175E+01	1.6373E+00
+#	-Range: 0-300
+
+3.0000 H+  + 1.0000 HCO3- + 1.0000 SO4-2 = CH3SH + 3.5 O2		# Methanethiol
+        -llnl_gamma           3.0    
+        log_k            -242.047					# from supcrt92
+#	Enthalpy of formation:	-11.650	kcal/mol			# from supcrt92
+	-delta_H	360498 cal/mol					# from supcrt92 
+        -analytic    -2.03598E+03	-2.78169E-01	-6.13323E+02	7.59329E+02	1.13938E+00
+#       -Range:  0-350
+
+4.0000 H+  + 2.0000 HCO3- + 1.0000 SO4-2 = C2H5SH + 5.0 O2		# Ethanethiol
+        -llnl_gamma           3.0    
+        log_k            -349.764					# from supcrt92
+#	Enthalpy of formation:	-17.820	kcal/mol			# from supcrt92
+	-delta_H	514876 cal/mol					# from supcrt92 
+        -analytic    -2.96331E+03	-4.22107E-01	-1.00319E+02	1.10720E+03	2.90155E-01
+#       -Range:  0-350
+
+5.0000 H+  + 3.0000 HCO3- + 1.0000 SO4-2 = C3H7SH + 6.5 O2		# Propanethiol
+        -llnl_gamma           3.0    
+        log_k            -458.757					# from supcrt92
+#	Enthalpy of formation:	-23.320	kcal/mol			# from supcrt92
+	-delta_H	669924 cal/mol					# from supcrt92 
+        -analytic    -3.88470E+03	-5.63950E-01	-1.31641E+02	1.45265E+03	6.67442E-02
+#       -Range:  0-350
+
+6.0000 H+  + 4.0000 HCO3- + 1.0000 SO4-2 = C4H9SH + 8.0 O2		# Butanethiol
+        -llnl_gamma           3.0    
+        log_k            -567.530					# from supcrt92
+#	Enthalpy of formation:	-28.630	kcal/mol			# from supcrt92
+	-delta_H	825162 cal/mol					# from supcrt92 
+        -analytic    -4.80261E+03	-7.05108E-01	-1.62840E+02	1.79669E+03	-1.59893E-01
+#       -Range:  0-350
+
+7.0000 H+  + 5.0000 HCO3- + 1.0000 SO4-2 = C5H11SH + 9.5 O2		# Pentanethiol
+        -llnl_gamma           3.0    
+        log_k            -676.604					# from supcrt92
+#	Enthalpy of formation:	-34.530	kcal/mol			# from supcrt92
+	-delta_H	979810 cal/mol					# from supcrt92 
+        -analytic    -5.71970E+03	-8.46049E-01	-1.94013E+02	2.14026E+03	-3.61870E-01
+#       -Range:  0-350
+
+8.0000 H+  + 6.0000 HCO3- + 1.0000 SO4-2 = C6H13SH + 11.0 O2		# Hexanethiol
+        -llnl_gamma           3.0    
+        log_k            -785.084					# from supcrt92
+#	Enthalpy of formation:	-40.200	kcal/mol			# from supcrt92
+	-delta_H	1134688 cal/mol					# from supcrt92 
+        -analytic    -6.63401E+03	-9.86521E-01	-2.25089E+02	2.48288E+03	-5.76590E-01
+#       -Range:  0-350
+
+9.0000 H+  + 7.0000 HCO3- + 1.0000 SO4-2 = C7H15SH + 12.5 O2		# Heptanethiol
+        -llnl_gamma           3.0    
+        log_k             -893.762					# from supcrt92
+#	Enthalpy of formation:	-45.870	kcal/mol			# from supcrt92
+	-delta_H	1289566 cal/mol					# from supcrt92 
+        -analytic    -7.55009E+03	-1.12735E+00	-2.56223E+02	2.82618E+03	-8.06879E-01
+#       -Range:  0-350
+
+10.0000 H+  + 8.0000 HCO3- + 1.0000 SO4-2 = C8H17SH + 14.0 O2		# Octanethiol
+        -llnl_gamma           3.0    
+        log_k             -1002.439					# from supcrt92
+#	Enthalpy of formation:	-51.540	kcal/mol			# from supcrt92
+	-delta_H	1444444 cal/mol					# from supcrt92 
+        -analytic    -8.46618E+03	-1.26818E+00	-2.87362E+02	3.16949E+03	-1.03755E+00
+#       -Range:  0-350
+
+11.0000 H+  + 9.0000 HCO3- + 1.0000 SO4-2 = C9H19SH + 15.5 O2		# Nonanethiol
+        -llnl_gamma           3.0    
+        log_k             -1111.117					# from supcrt92
+#	Enthalpy of formation:	-57.210	kcal/mol			# from supcrt92
+	-delta_H	1599322 cal/mol					# from supcrt92 
+        -analytic    -9.38233E+03	-1.40904E+00	-3.18508E+02	3.51283E+03	-1.24321E+00
+#       -Range:  0-350
+
+12.0000 H+  + 10.0000 HCO3- + 1.0000 SO4-2 = C10H21SH + 17.0 O2		# Decanethiol
+        -llnl_gamma           3.0    
+        log_k            -1219.795					# from supcrt92
+#	Enthalpy of formation:	-62.880	kcal/mol			# from supcrt92
+	-delta_H	1754200 cal/mol					# from supcrt92 
+        -analytic    -1.02985E+04	-1.54990E+00	-3.49643E+02	3.85617E+03	-1.48034E+00
+#       -Range:  0-350
+
+PHASES
+
+Toluene(l)	# from J.Thom
+        C7H8 = C7H8
+        log_k	-2.2639168374931
+        -analytic 1.9804E+01 2.0653E-02 1.5436E+00 -1.1409E+01 2.8885E-03
+
+Toluene(g)	# from J.Thom
+        C7H8 = C7H8
+        log_k	-.67116
+        -analytic 7.43133e1 3.42616e-2 2.40651e0 -3.44352e1 -4.36135e0
+
+CH4(g)		# from J.Thom
+        CH4 = CH4
+        log_k	-2.8502
+        -delta_H -13.0959 kJ/mol # Calculated enthalpy of reaction CH4(g)
+        -analytic  -2.4027e+001 4.7146e-003 3.7227e+002 6.4264e+000 2.3362e+005
+
+####################################
+
+#End of data entered Feb. 4, 2011
+
+#################################
+
+#  1122 minerals
+
+(UO2)2As2O7
+       (UO2)2As2O7 +2.0000 H+ +1.0000 H2O  =  + 2.0000 H2AsO4- + 2.0000 UO2++
+        log_k           7.7066
+	-delta_H	-145.281	kJ/mol	# Calculated enthalpy of reaction	(UO2)2As2O7
+#	Enthalpy of formation:	-3426 kJ/mol
+        -analytic -1.6147e+002 -6.3487e-002 1.0052e+004 6.2384e+001 1.5691e+002
+#       -Range:  0-300
+
+(UO2)2Cl3
+       (UO2)2Cl3  =  + 1.0000 UO2+ + 1.0000 UO2++ + 3.0000 Cl-
+        log_k           12.7339
+	-delta_H	-140.866	kJ/mol	# Calculated enthalpy of reaction	(UO2)2Cl3
+#	Enthalpy of formation:	-2404.5 kJ/mol
+        -analytic -2.3895e+002 -9.2925e-002 1.1722e+004 9.6999e+001 1.8298e+002
+#       -Range:  0-300
+
+(UO2)2P2O7
+       (UO2)2P2O7 +1.0000 H2O  =  + 2.0000 HPO4-- + 2.0000 UO2++
+        log_k           -14.6827
+	-delta_H	-103.726	kJ/mol	# Calculated enthalpy of reaction	(UO2)2P2O7
+#	Enthalpy of formation:	-4232.6 kJ/mol
+        -analytic -3.4581e+002 -1.3987e-001 1.0703e+004 1.3613e+002 1.6712e+002
+#       -Range:  0-300
+
+(UO2)3(AsO4)2
+       (UO2)3(AsO4)2 +4.0000 H+  =  + 2.0000 H2AsO4- + 3.0000 UO2++
+        log_k           9.3177
+	-delta_H	-186.72	kJ/mol	# Calculated enthalpy of reaction	(UO2)3(AsO4)2
+#	Enthalpy of formation:	-4689.4 kJ/mol
+        -analytic -1.9693e+002 -7.3236e-002 1.2936e+004 7.4631e+001 2.0192e+002
+#       -Range:  0-300
+
+(UO2)3(PO4)2
+       (UO2)3(PO4)2 +2.0000 H+  =  + 2.0000 HPO4-- + 3.0000 UO2++
+        log_k           -14.0241
+	-delta_H	-149.864	kJ/mol	# Calculated enthalpy of reaction	(UO2)3(PO4)2
+#	Enthalpy of formation:	-5491.3 kJ/mol
+        -analytic -3.6664e+002 -1.4347e-001 1.3486e+004 1.4148e+002 2.1054e+002
+#       -Range:  0-300
+
+(UO2)3(PO4)2:4H2O
+       (UO2)3(PO4)2:4H2O +2.0000 H+  =  + 2.0000 HPO4-- + 3.0000 UO2++ + 4.0000 H2O
+        log_k           -27.0349
+	-delta_H	-45.4132	kJ/mol	# Calculated enthalpy of reaction	(UO2)3(PO4)2:4H2O
+#	Enthalpy of formation:	-6739.1 kJ/mol
+        -analytic -1.5721e+002 -4.1375e-002 5.2046e+003 5.0531e+001 8.8434e+001
+#       -Range:  0-200
+
+(VO)3(PO4)2
+       (VO)3(PO4)2 +2.0000 H+  =  + 2.0000 HPO4-- + 3.0000 VO++
+        log_k           48.7864
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	(VO)3(PO4)2
+#	Enthalpy of formation:	0 kcal/mol
+
+Acanthite
+        Ag2S +1.0000 H+  =  + 1.0000 HS- + 2.0000 Ag+
+        log_k           -36.0346
+	-delta_H	226.982	kJ/mol	# Calculated enthalpy of reaction	Acanthite
+#	Enthalpy of formation:	-7.55 kcal/mol
+        -analytic -1.6067e+002 -4.7139e-002 -7.4522e+003 6.6140e+001 -1.1624e+002
+#       -Range:  0-300
+
+Afwillite
+        Ca3Si2O4(OH)6 +6.0000 H+  =  + 2.0000 SiO2 + 3.0000 Ca++ + 6.0000 H2O
+        log_k           60.0452
+	-delta_H	-316.059	kJ/mol	# Calculated enthalpy of reaction	Afwillite
+#	Enthalpy of formation:	-1143.31 kcal/mol
+        -analytic 1.8353e+001 1.9014e-003 1.8478e+004 -6.6311e+000 -4.0227e+005
+#       -Range:  0-300
+
+Ag
+       Ag +1.0000 H+ +0.2500 O2  =  + 0.5000 H2O + 1.0000 Ag+
+        log_k           7.9937
+	-delta_H	-34.1352	kJ/mol	# Calculated enthalpy of reaction	Ag
+#	Enthalpy of formation:	0 kcal/mol
+        -analytic -1.4144e+001 -3.8466e-003 2.2642e+003 6.3388e+000 3.5334e+001
+#       -Range:  0-300
+
+Ag3PO4
+       Ag3PO4 +1.0000 H+  =  + 1.0000 HPO4-- + 3.0000 Ag+
+        log_k           -5.2282
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Ag3PO4
+#	Enthalpy of formation:	0 kcal/mol
+
+Ahlfeldite
+        NiSeO3:2H2O  =  + 1.0000 Ni++ + 1.0000 SeO3-- + 2.0000 H2O
+        log_k           -4.4894
+	-delta_H	-25.7902	kJ/mol	# Calculated enthalpy of reaction	Ahlfeldite
+#	Enthalpy of formation:	-265.07 kcal/mol
+        -analytic -2.6210e+001 -1.6952e-002 1.0405e+003 9.4054e+000 1.7678e+001
+#       -Range:  0-200
+
+Akermanite
+        Ca2MgSi2O7 +6.0000 H+  =  + 1.0000 Mg++ + 2.0000 Ca++ + 2.0000 SiO2 + 3.0000 H2O
+        log_k           45.3190
+	-delta_H	-288.575	kJ/mol	# Calculated enthalpy of reaction	Akermanite
+#	Enthalpy of formation:	-926.497 kcal/mol
+        -analytic -4.8295e+001 -8.5613e-003 2.0880e+004 1.3798e+001 -7.1975e+005
+#       -Range:  0-300
+
+Al
+       Al +3.0000 H+ +0.7500 O2  =  + 1.0000 Al+++ + 1.5000 H2O
+        log_k           149.9292
+	-delta_H	-958.059	kJ/mol	# Calculated enthalpy of reaction	Al
+#	Enthalpy of formation:	0 kJ/mol
+        -analytic -1.8752e+002 -4.6187e-002 5.7127e+004 6.6270e+001 -3.8952e+005
+#       -Range:  0-300
+
+Al2(SO4)3
+       Al2(SO4)3  =  + 2.0000 Al+++ + 3.0000 SO4--
+        log_k           19.0535
+	-delta_H	-364.566	kJ/mol	# Calculated enthalpy of reaction	Al2(SO4)3
+#	Enthalpy of formation:	-3441.04 kJ/mol
+        -analytic -6.1001e+002 -2.4268e-001 2.9194e+004 2.4383e+002 4.5573e+002
+#       -Range:  0-300
+
+Al2(SO4)3:6H2O
+       Al2(SO4)3:6H2O  =  + 2.0000 Al+++ + 3.0000 SO4-- + 6.0000 H2O
+        log_k           1.6849
+	-delta_H	-208.575	kJ/mol	# Calculated enthalpy of reaction	Al2(SO4)3:6H2O
+#	Enthalpy of formation:	-5312.06 kJ/mol
+        -analytic -7.1642e+002 -2.4552e-001 2.6064e+004 2.8441e+002 4.0691e+002
+#       -Range:  0-300
+
+AlF3
+       AlF3  =  + 1.0000 Al+++ + 3.0000 F-
+        log_k           -17.2089
+	-delta_H	-34.0441	kJ/mol	# Calculated enthalpy of reaction	AlF3
+#	Enthalpy of formation:	-1510.4 kJ/mol
+        -analytic -3.9865e+002 -1.3388e-001 1.0211e+004 1.5642e+002 1.5945e+002
+#       -Range:  0-300
+
+Alabandite
+        MnS +1.0000 H+  =  + 1.0000 HS- + 1.0000 Mn++
+        log_k           -0.3944
+	-delta_H	-23.3216	kJ/mol	# Calculated enthalpy of reaction	Alabandite
+#	Enthalpy of formation:	-51 kcal/mol
+        -analytic -1.5515e+002 -4.8820e-002 4.9049e+003 6.1765e+001 7.6583e+001
+#       -Range:  0-300
+
+Alamosite
+        PbSiO3 +2.0000 H+  =  + 1.0000 H2O + 1.0000 Pb++ + 1.0000 SiO2
+        log_k           5.6733
+	-delta_H	-16.5164	kJ/mol	# Calculated enthalpy of reaction	Alamosite
+#	Enthalpy of formation:	-1146.1 kJ/mol
+        -analytic 2.9941e+002 6.7871e-002 -8.1706e+003 -1.1582e+002 -1.3885e+002
+#       -Range:  0-200
+
+Albite
+        NaAlSi3O8 +4.0000 H+  =  + 1.0000 Al+++ + 1.0000 Na+ + 2.0000 H2O + 3.0000 SiO2
+        log_k           2.7645
+	-delta_H	-51.8523	kJ/mol	# Calculated enthalpy of reaction	Albite
+#	Enthalpy of formation:	-939.68 kcal/mol
+        -analytic -1.1694e+001 1.4429e-002 1.3784e+004 -7.2866e+000 -1.6136e+006
+#       -Range:  0-300
+
+Albite_high
+        NaAlSi3O8 +4.0000 H+  =  + 1.0000 Al+++ + 1.0000 Na+ + 2.0000 H2O + 3.0000 SiO2
+        log_k           4.0832
+	-delta_H	-62.8562	kJ/mol	# Calculated enthalpy of reaction	Albite_high
+#	Enthalpy of formation:	-937.05 kcal/mol
+        -analytic -1.8957e+001 1.3726e-002 1.4801e+004 -4.9732e+000 -1.6442e+006
+#       -Range:  0-300
+
+Albite_low
+        NaAlSi3O8 +4.0000 H+  =  + 1.0000 Al+++ + 1.0000 Na+ + 2.0000 H2O + 3.0000 SiO2
+        log_k           2.7645
+	-delta_H	-51.8523	kJ/mol	# Calculated enthalpy of reaction	Albite_low
+#	Enthalpy of formation:	-939.68 kcal/mol
+        -analytic -1.2860e+001 1.4481e-002 1.3913e+004 -6.9417e+000 -1.6256e+006
+#       -Range:  0-300
+
+Alstonite
+        BaCa(CO3)2 +2.0000 H+  =  + 1.0000 Ba++ + 1.0000 Ca++ + 2.0000 HCO3-
+        log_k           2.5843
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Alstonite
+#	Enthalpy of formation:	0 kcal/mol
+
+Alum-K
+        KAl(SO4)2:12H2O  =  + 1.0000 Al+++ + 1.0000 K+ + 2.0000 SO4-- + 12.0000 H2O
+        log_k           -4.8818
+	-delta_H	14.4139	kJ/mol	# Calculated enthalpy of reaction	Alum-K
+#	Enthalpy of formation:	-1447 kcal/mol
+        -analytic -8.8025e+002 -2.5706e-001 2.2399e+004 3.5434e+002 3.4978e+002
+#       -Range:  0-300
+
+Alunite
+        KAl3(OH)6(SO4)2 +6.0000 H+  =  + 1.0000 K+ + 2.0000 SO4-- + 3.0000 Al+++ + 6.0000 H2O
+        log_k           -0.3479
+	-delta_H	-231.856	kJ/mol	# Calculated enthalpy of reaction	Alunite
+#	Enthalpy of formation:	-1235.6 kcal/mol
+        -analytic -6.8581e+002 -2.2455e-001 2.6886e+004 2.6758e+002 4.1973e+002
+#       -Range:  0-300
+
+Am
+       Am +3.0000 H+ +0.7500 O2  =  + 1.0000 Am+++ + 1.5000 H2O
+        log_k           169.3900
+	-delta_H	-1036.36	kJ/mol	# Calculated enthalpy of reaction	Am
+#	Enthalpy of formation:	0 kJ/mol
+        -analytic -6.7924e+000 -8.9873e-003 5.3327e+004 0.0000e+000 0.0000e+000
+#       -Range:  0-300
+
+Am(OH)3
+       Am(OH)3 +3.0000 H+  =  + 1.0000 Am+++ + 3.0000 H2O
+        log_k           15.2218
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Am(OH)3
+#	Enthalpy of formation:	0 kcal/mol
+
+Am(OH)3(am)
+       Am(OH)3 +3.0000 H+  =  + 1.0000 Am+++ + 3.0000 H2O
+        log_k           17.0217
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Am(OH)3(am)
+#	Enthalpy of formation:	0 kcal/mol
+
+Am2(CO3)3
+       Am2(CO3)3 +3.0000 H+  =  + 2.0000 Am+++ + 3.0000 HCO3-
+        log_k           -2.3699
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Am2(CO3)3
+#	Enthalpy of formation:	0 kcal/mol
+
+Am2C3
+       Am2C3 +4.5000 O2 +3.0000 H+  =  + 2.0000 Am+++ + 3.0000 HCO3-
+        log_k           503.9594
+	-delta_H	-3097.6	kJ/mol	# Calculated enthalpy of reaction	Am2C3
+#	Enthalpy of formation:	-151 kJ/mol
+        -analytic 3.3907e+002 -4.2636e-003 1.4463e+005 -1.2891e+002 2.4559e+003
+#       -Range:  0-200
+
+Am2O3
+       Am2O3 +6.0000 H+  =  + 2.0000 Am+++ + 3.0000 H2O
+        log_k           51.7905
+	-delta_H	-400.515	kJ/mol	# Calculated enthalpy of reaction	Am2O3
+#	Enthalpy of formation:	-1690.4 kJ/mol
+        -analytic -9.2044e+001 -1.8883e-002 2.3028e+004 2.9192e+001 3.5935e+002
+#       -Range:  0-300
+
+AmBr3
+       AmBr3  =  + 1.0000 Am+++ + 3.0000 Br-
+        log_k           21.7826
+	-delta_H	-171.21	kJ/mol	# Calculated enthalpy of reaction	AmBr3
+#	Enthalpy of formation:	-810 kJ/mol
+        -analytic 1.0121e+001 -3.0622e-002 6.1964e+003 0.0000e+000 0.0000e+000
+#       -Range:  0-200
+
+AmCl3
+       AmCl3  =  + 1.0000 Am+++ + 3.0000 Cl-
+        log_k           14.3513
+	-delta_H	-140.139	kJ/mol	# Calculated enthalpy of reaction	AmCl3
+#	Enthalpy of formation:	-977.8 kJ/mol
+        -analytic -1.5000e+001 -3.6701e-002 5.2281e+003 9.1942e+000 8.8785e+001
+#       -Range:  0-200
+
+AmF3
+       AmF3  =  + 1.0000 Am+++ + 3.0000 F-
+        log_k           -13.1190
+	-delta_H	-34.7428	kJ/mol	# Calculated enthalpy of reaction	AmF3
+#	Enthalpy of formation:	-1588 kJ/mol
+        -analytic -4.0514e+001 -3.7312e-002 4.1626e+002 1.4999e+001 7.0827e+000
+#       -Range:  0-200
+
+AmF4
+       AmF4  =  + 1.0000 Am++++ + 4.0000 F-
+        log_k           -25.1354
+	-delta_H	-37.3904	kJ/mol	# Calculated enthalpy of reaction	AmF4
+#	Enthalpy of formation:	-1710 kJ/mol
+        -analytic -4.9592e+001 -4.5210e-002 -9.7251e+001 1.5457e+001 -1.6348e+000
+#       -Range:  0-200
+
+AmH2
+       AmH2 +2.0000 H+ +1.0000 O2  =  + 1.0000 Am++ + 2.0000 H2O
+        log_k           128.4208
+	-delta_H	-738.376	kJ/mol	# Calculated enthalpy of reaction	AmH2
+#	Enthalpy of formation:	-175.8 kJ/mol
+        -analytic 3.1175e+001 -1.4062e-002 3.6259e+004 -8.1600e+000 5.6578e+002
+#       -Range:  0-300
+
+AmI3
+       AmI3  =  + 1.0000 Am+++ + 3.0000 I-
+        log_k           24.7301
+	-delta_H	-175.407	kJ/mol	# Calculated enthalpy of reaction	AmI3
+#	Enthalpy of formation:	-612 kJ/mol
+        -analytic -1.3886e+001 -3.6651e-002 7.2094e+003 1.0247e+001 1.2243e+002
+#       -Range:  0-200
+
+AmO2
+       AmO2 +4.0000 H+  =  + 1.0000 Am++++ + 2.0000 H2O
+        log_k           -9.4203
+	-delta_H	-45.4767	kJ/mol	# Calculated enthalpy of reaction	AmO2
+#	Enthalpy of formation:	-932.2 kJ/mol
+        -analytic -7.4658e+001 -1.1661e-002 4.2059e+003 2.2070e+001 6.5650e+001
+#       -Range:  0-300
+
+AmOBr
+       AmOBr +2.0000 H+  =  + 1.0000 Am+++ + 1.0000 Br- + 1.0000 H2O
+        log_k           13.7637
+	-delta_H	-131.042	kJ/mol	# Calculated enthalpy of reaction	AmOBr
+#	Enthalpy of formation:	-893 kJ/mol
+        -analytic -4.4394e+001 -1.7071e-002 7.3438e+003 1.5605e+001 1.2472e+002
+#       -Range:  0-200
+
+AmOCl
+       AmOCl +2.0000 H+  =  + 1.0000 Am+++ + 1.0000 Cl- + 1.0000 H2O
+        log_k           11.3229
+	-delta_H	-119.818	kJ/mol	# Calculated enthalpy of reaction	AmOCl
+#	Enthalpy of formation:	-949.8 kJ/mol
+        -analytic -1.2101e+002 -4.1027e-002 8.6801e+003 4.6651e+001 1.3548e+002
+#       -Range:  0-300
+
+AmOHCO3
+       AmOHCO3 +2.0000 H+  =  + 1.0000 Am+++ + 1.0000 H2O + 1.0000 HCO3-
+        log_k           3.1519
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	AmOHCO3
+#	Enthalpy of formation:	0 kcal/mol
+
+AmPO4(am)
+        AmPO4 +1.0000 H+  =  + 1.0000 Am+++ + 1.0000 HPO4--
+        log_k           -12.4682
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	AmPO4(am)
+#	Enthalpy of formation:	0 kcal/mol
+
+Amesite-14A
+        Mg4Al4Si2O10(OH)8 +20.0000 H+  =  + 2.0000 SiO2 + 4.0000 Al+++ + 4.0000 Mg++ + 14.0000 H2O
+        log_k           75.4571
+	-delta_H	-797.098	kJ/mol	# Calculated enthalpy of reaction	Amesite-14A
+#	Enthalpy of formation:	-2145.67 kcal/mol
+        -analytic -5.4326e+002 -1.4144e-001 5.4150e+004 1.9361e+002 8.4512e+002
+#       -Range:  0-300
+
+Analcime
+        Na.96Al.96Si2.04O6:H2O +3.8400 H+  =  + 0.9600 Al+++ + 0.9600 Na+ + 2.0400 SiO2 + 2.9200 H2O
+        log_k           6.1396
+	-delta_H	-75.844	kJ/mol	# Calculated enthalpy of reaction	Analcime
+#	Enthalpy of formation:	-3296.86 kJ/mol
+        -analytic -6.8694e+000 6.6052e-003 9.8260e+003 -4.8540e+000 -8.8780e+005
+#       -Range:  0-300
+
+Analcime-dehy
+        Na.96Al.96Si2.04O6 +3.8400 H+  =  + 0.9600 Al+++ + 0.9600 Na+ + 1.9200 H2O + 2.0400 SiO2
+        log_k           12.5023
+	-delta_H	-116.641	kJ/mol	# Calculated enthalpy of reaction	Analcime-dehy
+#	Enthalpy of formation:	-2970.23 kJ/mol
+        -analytic -7.1134e+000 5.6181e-003 1.2185e+004 -5.0295e+000 -9.3890e+005
+#       -Range:  0-300
+
+Anatase
+        TiO2 +2.0000 H2O  =  + 1.0000 Ti(OH)4
+        log_k           -8.5586
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Anatase
+#	Enthalpy of formation:	-939.942 kJ/mol
+
+Andalusite
+        Al2SiO5 +6.0000 H+  =  + 1.0000 SiO2 + 2.0000 Al+++ + 3.0000 H2O
+        log_k           15.9445
+	-delta_H	-235.233	kJ/mol	# Calculated enthalpy of reaction	Andalusite
+#	Enthalpy of formation:	-615.866 kcal/mol
+        -analytic -7.1115e+001 -3.2234e-002 1.2308e+004 2.2357e+001 1.9208e+002
+#       -Range:  0-300
+
+Andradite
+        Ca3Fe2(SiO4)3 +12.0000 H+  =  + 2.0000 Fe+++ + 3.0000 Ca++ + 3.0000 SiO2 + 6.0000 H2O
+        log_k           33.3352
+	-delta_H	-301.173	kJ/mol	# Calculated enthalpy of reaction	Andradite
+#	Enthalpy of formation:	-1380.35 kcal/mol
+        -analytic 1.3884e+001 -2.3886e-002 1.5314e+004 -8.1606e+000 -4.2193e+005
+#       -Range:  0-300
+
+Anglesite
+        PbSO4  =  + 1.0000 Pb++ + 1.0000 SO4--
+        log_k           -7.8527
+	-delta_H	11.255	kJ/mol	# Calculated enthalpy of reaction	Anglesite
+#	Enthalpy of formation:	-219.87 kcal/mol
+        -analytic -1.8583e+002 -7.3849e-002 2.8528e+003 7.6936e+001 4.4570e+001
+#       -Range:  0-300
+
+Anhydrite
+        CaSO4  =  + 1.0000 Ca++ + 1.0000 SO4--
+        log_k           -4.3064
+	-delta_H	-18.577	kJ/mol	# Calculated enthalpy of reaction	Anhydrite
+#	Enthalpy of formation:	-342.76 kcal/mol
+        -analytic -2.0986e+002 -7.8823e-002 5.0969e+003 8.5642e+001 7.9594e+001
+#       -Range:  0-300
+
+Annite
+        KFe3AlSi3O10(OH)2 +10.0000 H+  =  + 1.0000 Al+++ + 1.0000 K+ + 3.0000 Fe++ + 3.0000 SiO2 + 6.0000 H2O
+        log_k           29.4693
+	-delta_H	-259.964	kJ/mol	# Calculated enthalpy of reaction	Annite
+#	Enthalpy of formation:	-1232.19 kcal/mol
+        -analytic -4.0186e+001 -1.4238e-002 1.8929e+004 7.9859e+000 -8.4343e+005
+#       -Range:  0-300
+
+Anorthite
+        CaAl2(SiO4)2 +8.0000 H+  =  + 1.0000 Ca++ + 2.0000 Al+++ + 2.0000 SiO2 + 4.0000 H2O
+        log_k           26.5780
+	-delta_H	-303.039	kJ/mol	# Calculated enthalpy of reaction	Anorthite
+#	Enthalpy of formation:	-1007.55 kcal/mol
+        -analytic 3.9717e-001 -1.8751e-002 1.4897e+004 -6.3078e+000 -2.3885e+005
+#       -Range:  0-300
+
+Antarcticite
+        CaCl2:6H2O  =  + 1.0000 Ca++ + 2.0000 Cl- + 6.0000 H2O
+        log_k           4.0933
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Antarcticite
+#	Enthalpy of formation:	0 kcal/mol
+
+Anthophyllite
+        Mg7Si8O22(OH)2 +14.0000 H+  =  + 7.0000 Mg++ + 8.0000 H2O + 8.0000 SiO2
+        log_k           66.7965
+	-delta_H	-483.486	kJ/mol	# Calculated enthalpy of reaction	Anthophyllite
+#	Enthalpy of formation:	-2888.75 kcal/mol
+        -analytic -1.2865e+002 1.9705e-002 5.4853e+004 1.9444e+001 -3.8080e+006
+#       -Range:  0-300
+
+Antigorite
+#        Mg48Si24O85(OH)62 +96.0000 H+  =  + 34.0000 SiO2 + 48.0000 Mg++ + 79.0000 H2O
+        Mg48Si34O85(OH)62 +96.0000 H+  =  + 34.0000 SiO2 + 48.0000 Mg++ + 79.0000 H2O 
+        log_k           477.1943
+	-delta_H	-3364.43	kJ/mol	# Calculated enthalpy of reaction	Antigorite
+#	Enthalpy of formation:	-17070.9 kcal/mol
+        -analytic -8.1630e+002 -6.7780e-002 2.5998e+005 2.2029e+002 -9.3275e+006
+#       -Range:  0-300
+
+Antlerite
+        Cu3(SO4)(OH)4 +4.0000 H+  =  + 1.0000 SO4-- + 3.0000 Cu++ + 4.0000 H2O
+        log_k           8.7302
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Antlerite
+#	Enthalpy of formation:	0 kcal/mol
+
+Aphthitalite
+        NaK3(SO4)2  =  + 1.0000 Na+ + 2.0000 SO4-- + 3.0000 K+
+        log_k           -3.8878
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Aphthitalite
+#	Enthalpy of formation:	0 kcal/mol
+
+Aragonite
+        CaCO3 +1.0000 H+  =  + 1.0000 Ca++ + 1.0000 HCO3-
+        log_k           1.9931
+	-delta_H	-25.8027	kJ/mol	# Calculated enthalpy of reaction	Aragonite
+#	Enthalpy of formation:	-288.531 kcal/mol
+        -analytic -1.4934e+002 -4.8043e-002 4.9089e+003 6.0284e+001 7.6644e+001
+#       -Range:  0-300
+
+Arcanite
+        K2SO4  =  + 1.0000 SO4-- + 2.0000 K+
+        log_k           -1.8008
+	-delta_H	23.836	kJ/mol	# Calculated enthalpy of reaction	Arcanite
+#	Enthalpy of formation:	-1437.78 kJ/mol
+        -analytic -1.6428e+002 -6.7762e-002 1.9879e+003 7.1116e+001 3.1067e+001
+#       -Range:  0-300
+
+Arsenolite
+        As2O3 +3.0000 H2O  =  + 2.0000 H+ + 2.0000 H2AsO3-
+        log_k           -19.8365
+	-delta_H	84.5449	kJ/mol	# Calculated enthalpy of reaction	Arsenolite
+#	Enthalpy of formation:	-656.619 kJ/mol
+        -analytic 5.1917e+000 -1.9397e-002 -6.0894e+003 4.7458e-001 -1.0341e+002
+#       -Range:  0-200
+
+Arsenopyrite
+        FeAsS +1.5000 H2O +0.5000 H+  =  + 0.5000 AsH3 + 0.5000 H2AsO3- + 1.0000 Fe++ + 1.0000 HS-
+        log_k           -14.4453
+	-delta_H	28.0187	kJ/mol	# Calculated enthalpy of reaction	Arsenopyrite
+#	Enthalpy of formation:	-42.079 kJ/mol
+
+Artinite
+        Mg2CO3(OH)2:3H2O +3.0000 H+  =  + 1.0000 HCO3- + 2.0000 Mg++ + 5.0000 H2O
+        log_k           19.6560
+	-delta_H	-130.432	kJ/mol	# Calculated enthalpy of reaction	Artinite
+#	Enthalpy of formation:	-698.043 kcal/mol
+        -analytic -2.8614e+002 -6.7344e-002 1.5230e+004 1.1104e+002 2.3773e+002
+#       -Range:  0-300
+
+As
+       As +1.5000 H2O +0.7500 O2  =  + 1.0000 H+ + 1.0000 H2AsO3-
+        log_k           42.7079
+	-delta_H	-276.937	kJ/mol	# Calculated enthalpy of reaction	As
+#	Enthalpy of formation:	0 kJ/mol
+        -analytic -3.4700e+001 -3.1772e-002 1.3788e+004 1.6411e+001 2.1517e+002
+#       -Range:  0-300
+
+As2O5
+       As2O5 +3.0000 H2O  =  + 2.0000 H+ + 2.0000 H2AsO4-
+        log_k           2.1601
+	-delta_H	-36.7345	kJ/mol	# Calculated enthalpy of reaction	As2O5
+#	Enthalpy of formation:	-924.87 kJ/mol
+        -analytic -1.4215e+002 -6.3459e-002 4.1222e+003 6.0369e+001 6.4365e+001
+#       -Range:  0-300
+
+As4O6(cubi)
+       As4O6 +6.0000 H2O  =  + 4.0000 H+ + 4.0000 H2AsO3-
+        log_k           -39.7636
+	-delta_H	169.792	kJ/mol	# Calculated enthalpy of reaction	As4O6(cubi)
+#	Enthalpy of formation:	-1313.94 kJ/mol
+        -analytic -2.6300e+002 -1.1822e-001 -4.9004e+003 1.1108e+002 -7.6389e+001
+#       -Range:  0-300
+
+As4O6(mono)
+       As4O6 +6.0000 H2O  =  + 4.0000 H+ + 4.0000 H2AsO3-
+        log_k           -40.0375
+	-delta_H	165.452	kJ/mol	# Calculated enthalpy of reaction	As4O6(mono)
+#	Enthalpy of formation:	-1309.6 kJ/mol
+        -analytic 9.2518e+000 -3.8823e-002 -1.1985e+004 9.9966e-001 -2.0352e+002
+#       -Range:  0-200
+
+Atacamite
+        Cu4Cl2(OH)6 +6.0000 H+  =  + 2.0000 Cl- + 4.0000 Cu++ + 6.0000 H2O
+        log_k           14.2836
+	-delta_H	-132.001	kJ/mol	# Calculated enthalpy of reaction	Atacamite
+#	Enthalpy of formation:	-1654.43 kJ/mol
+        -analytic -2.6623e+002 -4.8121e-002 1.5315e+004 9.8395e+001 2.6016e+002
+#       -Range:  0-200
+
+Au
+       Au +1.0000 H+ +0.2500 O2  =  + 0.5000 H2O + 1.0000 Au+
+        log_k           -7.0864
+	-delta_H	59.189	kJ/mol	# Calculated enthalpy of reaction	Au
+#	Enthalpy of formation:	0 kcal/mol
+        -analytic -7.6610e-001 -2.8520e-003 -3.0861e+003 1.9705e+000 -4.8156e+001
+#       -Range:  0-300
+
+Autunite-H
+        H2(UO2)2(PO4)2  =  + 2.0000 HPO4-- + 2.0000 UO2++
+        log_k           -25.3372
+	-delta_H	-31.8599	kJ/mol	# Calculated enthalpy of reaction	Autunite-H
+#	Enthalpy of formation:	-4590.3 kJ/mol
+        -analytic -3.2179e+001 -3.8038e-002 -6.8629e+002 8.2724e+000 -1.1644e+001
+#       -Range:  0-200
+
+Azurite
+        Cu3(CO3)2(OH)2 +4.0000 H+  =  + 2.0000 H2O + 2.0000 HCO3- + 3.0000 Cu++
+        log_k           9.1607
+	-delta_H	-122.298	kJ/mol	# Calculated enthalpy of reaction	Azurite
+#	Enthalpy of formation:	-390.1 kcal/mol
+        -analytic -4.4042e+002 -1.1934e-001 1.8053e+004 1.7158e+002 2.8182e+002
+#       -Range:  0-300
+
+B
+       B +1.5000 H2O +0.7500 O2  =  + 1.0000 B(OH)3
+        log_k           109.5654
+	-delta_H	-636.677	kJ/mol	# Calculated enthalpy of reaction	B
+#	Enthalpy of formation:	0 kJ/mol
+        -analytic 8.0471e+001 1.2577e-003 2.9653e+004 -2.8593e+001 4.6268e+002
+#       -Range:  0-300
+
+B2O3
+       B2O3 +3.0000 H2O  =  + 2.0000 B(OH)3
+        log_k           5.5464
+	-delta_H	-18.0548	kJ/mol	# Calculated enthalpy of reaction	B2O3
+#	Enthalpy of formation:	-1273.5 kJ/mol
+        -analytic 9.0905e+001 5.5365e-003 -2.6629e+003 -3.1553e+001 -4.1578e+001
+#       -Range:  0-300
+
+Ba
+       Ba +2.0000 H+ +0.5000 O2  =  + 1.0000 Ba++ + 1.0000 H2O
+        log_k           141.2465
+	-delta_H	-817.416	kJ/mol	# Calculated enthalpy of reaction	Ba
+#	Enthalpy of formation:	0 kJ/mol
+        -analytic -2.5033e+001 -1.3917e-002 4.2849e+004 1.0786e+001 6.6863e+002
+#       -Range:  0-300
+
+Ba(OH)2:8H2O
+       Ba(OH)2:8H2O +2.0000 H+  =  + 1.0000 Ba++ + 10.0000 H2O
+        log_k           24.4911
+	-delta_H	-55.4363	kJ/mol	# Calculated enthalpy of reaction	Ba(OH)2:8H2O
+#	Enthalpy of formation:	-3340.59 kJ/mol
+        -analytic -2.3888e+002 -1.5791e-003 1.4097e+004 8.7518e+001 2.3947e+002
+#       -Range:  0-200
+
+Ba2Si3O8
+       Ba2Si3O8 +4.0000 H+  =  + 2.0000 Ba++ + 2.0000 H2O + 3.0000 SiO2
+        log_k           23.3284
+	-delta_H	-95.3325	kJ/mol	# Calculated enthalpy of reaction	Ba2Si3O8
+#	Enthalpy of formation:	-4184.73 kJ/mol
+        -analytic -8.7226e+001 9.3125e-003 2.3147e+004 2.2012e+001 -2.1714e+006
+#       -Range:  0-300
+
+Ba2SiO4
+       Ba2SiO4 +4.0000 H+  =  + 1.0000 SiO2 + 2.0000 Ba++ + 2.0000 H2O
+        log_k           44.5930
+	-delta_H	-237.206	kJ/mol	# Calculated enthalpy of reaction	Ba2SiO4
+#	Enthalpy of formation:	-2287.46 kJ/mol
+        -analytic -7.0350e+000 -5.1744e-003 1.4786e+004 3.1091e+000 -3.6972e+005
+#       -Range:  0-300
+
+Ba2U2O7
+       Ba2U2O7 +6.0000 H+  =  + 2.0000 Ba++ + 2.0000 UO2+ + 3.0000 H2O
+        log_k           36.4635
+	-delta_H	-243.057	kJ/mol	# Calculated enthalpy of reaction	Ba2U2O7
+#	Enthalpy of formation:	-3740 kJ/mol
+        -analytic -9.2562e+001 5.3866e-003 1.6852e+004 2.8647e+001 2.8621e+002
+#       -Range:  0-200
+
+Ba3UO6
+       Ba3UO6 +8.0000 H+  =  + 1.0000 UO2++ + 3.0000 Ba++ + 4.0000 H2O
+        log_k           94.3709
+	-delta_H	-564.885	kJ/mol	# Calculated enthalpy of reaction	Ba3UO6
+#	Enthalpy of formation:	-3210.4 kJ/mol
+        -analytic -1.3001e+002 -1.7395e-002 3.3977e+004 4.6715e+001 5.7703e+002
+#       -Range:  0-200
+
+BaBr2
+       BaBr2  =  + 1.0000 Ba++ + 2.0000 Br-
+        log_k           5.6226
+	-delta_H	-23.3887	kJ/mol	# Calculated enthalpy of reaction	BaBr2
+#	Enthalpy of formation:	-757.262 kJ/mol
+        -analytic -1.7689e+002 -7.1918e-002 4.7187e+003 7.6010e+001 7.3683e+001
+#       -Range:  0-300
+
+BaBr2:2H2O
+       BaBr2:2H2O  =  + 1.0000 Ba++ + 2.0000 Br- + 2.0000 H2O
+        log_k           2.2523
+	-delta_H	13.7736	kJ/mol	# Calculated enthalpy of reaction	BaBr2:2H2O
+#	Enthalpy of formation:	-1366.1 kJ/mol
+        -analytic -1.5506e+001 -1.6281e-002 -8.5727e+002 1.0296e+001 -1.4552e+001
+#       -Range:  0-200
+
+BaCl2
+       BaCl2  =  + 1.0000 Ba++ + 2.0000 Cl-
+        log_k           2.2707
+	-delta_H	-13.1563	kJ/mol	# Calculated enthalpy of reaction	BaCl2
+#	Enthalpy of formation:	-858.647 kJ/mol
+        -analytic -2.0393e+002 -7.8925e-002 4.8846e+003 8.6204e+001 7.6280e+001
+#       -Range:  0-300
+
+BaCl2:2H2O
+       BaCl2:2H2O  =  + 1.0000 Ba++ + 2.0000 Cl- + 2.0000 H2O
+        log_k           0.2459
+	-delta_H	16.558	kJ/mol	# Calculated enthalpy of reaction	BaCl2:2H2O
+#	Enthalpy of formation:	-1460.04 kJ/mol
+        -analytic -2.0350e+002 -7.3577e-002 3.7914e+003 8.6051e+001 5.9221e+001
+#       -Range:  0-300
+
+BaCl2:H2O
+       BaCl2:H2O  =  + 1.0000 Ba++ + 1.0000 H2O + 2.0000 Cl-
+        log_k           0.8606
+	-delta_H	2.89433	kJ/mol	# Calculated enthalpy of reaction	BaCl2:H2O
+#	Enthalpy of formation:	-1160.54 kJ/mol
+        -analytic -1.9572e+002 -7.3938e-002 4.0553e+003 8.2842e+001 6.3336e+001
+#       -Range:  0-300
+
+BaCrO4
+       BaCrO4  =  + 1.0000 Ba++ + 1.0000 CrO4--
+        log_k           -9.9322
+	-delta_H	25.9115	kJ/mol	# Calculated enthalpy of reaction	BaCrO4
+#	Enthalpy of formation:	-345.293 kcal/mol
+        -analytic 2.3142e+001 -1.6617e-002 -3.6883e+003 -6.3687e+000 -6.2640e+001
+#       -Range:  0-200
+
+BaHPO4
+       BaHPO4  =  + 1.0000 Ba++ + 1.0000 HPO4--
+        log_k           -7.4000
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	BaHPO4
+#	Enthalpy of formation:	0 kcal/mol
+
+BaI2
+       BaI2  =  + 1.0000 Ba++ + 2.0000 I-
+        log_k           11.0759
+	-delta_H	-46.0408	kJ/mol	# Calculated enthalpy of reaction	BaI2
+#	Enthalpy of formation:	-605.408 kJ/mol
+        -analytic -1.7511e+002 -7.2206e-002 5.8696e+003 7.5974e+001 9.1641e+001
+#       -Range:  0-300
+
+BaMnO4
+       BaMnO4  =  + 1.0000 Ba++ + 1.0000 MnO4--
+        log_k           -10.0900
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	BaMnO4
+#	Enthalpy of formation:	0 kcal/mol
+
+BaO
+       BaO +2.0000 H+  =  + 1.0000 Ba++ + 1.0000 H2O
+        log_k           47.8036
+	-delta_H	-270.184	kJ/mol	# Calculated enthalpy of reaction	BaO
+#	Enthalpy of formation:	-553.298 kJ/mol
+        -analytic -7.3273e+001 -1.7149e-002 1.6811e+004 2.8560e+001 -7.7510e+004
+#       -Range:  0-300
+
+BaS
+       BaS +1.0000 H+  =  + 1.0000 Ba++ + 1.0000 HS-
+        log_k           16.2606
+	-delta_H	-92.9004	kJ/mol	# Calculated enthalpy of reaction	BaS
+#	Enthalpy of formation:	-460.852 kJ/mol
+        -analytic -1.1819e+002 -4.3420e-002 7.4296e+003 4.9489e+001 1.1597e+002
+#       -Range:  0-300
+
+BaSeO3
+       BaSeO3  =  + 1.0000 Ba++ + 1.0000 SeO3--
+        log_k           -6.5615
+	-delta_H	-5.5658	kJ/mol	# Calculated enthalpy of reaction	BaSeO3
+#	Enthalpy of formation:	-1041.27 kJ/mol
+        -analytic 2.9742e+001 -1.7073e-002 -2.4532e+003 -9.2936e+000 -4.1669e+001
+#       -Range:  0-200
+
+BaSeO4
+       BaSeO4  =  + 1.0000 Ba++ + 1.0000 SeO4--
+        log_k           -7.4468
+	-delta_H	8.9782	kJ/mol	# Calculated enthalpy of reaction	BaSeO4
+#	Enthalpy of formation:	-1145.77 kJ/mol
+        -analytic 2.4274e+001 -1.6289e-002 -2.8520e+003 -6.9949e+000 -4.8439e+001
+#       -Range:  0-200
+
+BaSiF6
+       BaSiF6 +2.0000 H2O  =  + 1.0000 Ba++ + 1.0000 SiO2 + 4.0000 H+ + 6.0000 F-
+        log_k           -32.1771
+	-delta_H	95.2555	kJ/mol	# Calculated enthalpy of reaction	BaSiF6
+#	Enthalpy of formation:	-2951.01 kJ/mol
+        -analytic -6.4766e+000 -3.8410e-002 0.0000e+000 0.0000e+000 -1.2701e+006
+#       -Range:  0-200
+
+BaU2O7
+       BaU2O7 +6.0000 H+  =  + 1.0000 Ba++ + 2.0000 UO2++ + 3.0000 H2O
+        log_k           21.9576
+	-delta_H	-195.959	kJ/mol	# Calculated enthalpy of reaction	BaU2O7
+#	Enthalpy of formation:	-3237.2 kJ/mol
+        -analytic -1.2254e+002 -1.0941e-002 1.4452e+004 4.0125e+001 2.4546e+002
+#       -Range:  0-200
+
+BaUO4
+       BaUO4 +4.0000 H+  =  + 1.0000 Ba++ + 1.0000 UO2++ + 2.0000 H2O
+        log_k           18.2007
+	-delta_H	-134.521	kJ/mol	# Calculated enthalpy of reaction	BaUO4
+#	Enthalpy of formation:	-1993.8 kJ/mol
+        -analytic -6.7113e+001 -1.6340e-002 8.7592e+003 2.4571e+001 1.3670e+002
+#       -Range:  0-300
+
+BaZrO3
+       BaZrO3 +4.0000 H+  =  + 1.0000 Ba++ + 1.0000 H2O + 1.0000 Zr(OH)2++
+        log_k           -94.4716
+	-delta_H	505.159	kJ/mol	# Calculated enthalpy of reaction	BaZrO3
+#	Enthalpy of formation:	-578.27 kcal/mol
+        -analytic -5.3606e+001 -1.0096e-002 -2.4894e+004 1.8446e+001 -4.2271e+002
+#       -Range:  0-200
+
+Baddeleyite
+        ZrO2 +2.0000 H+  =  + 1.0000 Zr(OH)2++
+        log_k           -7.9405
+	-delta_H	9.72007	kJ/mol	# Calculated enthalpy of reaction	Baddeleyite
+#	Enthalpy of formation:	-1100.56 kJ/mol
+        -analytic -2.5188e-001 -4.6374e-003 -1.0635e+003 -1.1055e+000 -1.6595e+001
+#       -Range:  0-300
+
+Barite
+        BaSO4  =  + 1.0000 Ba++ + 1.0000 SO4--
+        log_k           -9.9711
+	-delta_H	25.9408	kJ/mol	# Calculated enthalpy of reaction	Barite
+#	Enthalpy of formation:	-352.1 kcal/mol
+        -analytic -1.8747e+002 -7.5521e-002 2.0790e+003 7.7998e+001 3.2497e+001
+#       -Range:  0-300
+
+Barytocalcite
+        BaCa(CO3)2 +2.0000 H+  =  + 1.0000 Ba++ + 1.0000 Ca++ + 2.0000 HCO3-
+        log_k           2.7420
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Barytocalcite
+#	Enthalpy of formation:	0 kcal/mol
+
+Bassanite
+        CaSO4:0.5H2O  =  + 0.5000 H2O + 1.0000 Ca++ + 1.0000 SO4--
+        log_k           -3.6615
+	-delta_H	-18.711	kJ/mol	# Calculated enthalpy of reaction	Bassanite
+#	Enthalpy of formation:	-1576.89 kJ/mol
+        -analytic -2.2010e+002 -8.0230e-002 5.5092e+003 8.9651e+001 8.6031e+001
+#       -Range:  0-300
+
+Bassetite
+        Fe(UO2)2(PO4)2 +2.0000 H+  =  + 1.0000 Fe++ + 2.0000 HPO4-- + 2.0000 UO2++
+        log_k           -17.7240
+	-delta_H	-114.841	kJ/mol	# Calculated enthalpy of reaction	Bassetite
+#	Enthalpy of formation:	-1099.33 kcal/mol
+        -analytic -5.7788e+001 -4.5400e-002 4.0119e+003 1.6216e+001 6.8147e+001
+#       -Range:  0-200
+
+Be
+       Be +2.0000 H+ +0.5000 O2  =  + 1.0000 Be++ + 1.0000 H2O
+        log_k           104.2077
+	-delta_H	-662.608	kJ/mol	# Calculated enthalpy of reaction	Be
+#	Enthalpy of formation:	0 kJ/mol
+        -analytic -9.3960e+001 -2.4749e-002 3.6714e+004 3.3295e+001 5.7291e+002
+#       -Range:  0-300
+
+Be13U
+       Be13U +30.0000 H+ +7.5000 O2  =  + 1.0000 U++++ + 13.0000 Be++ + 15.0000 H2O
+        log_k           1504.5350
+	-delta_H	-9601.04	kJ/mol	# Calculated enthalpy of reaction	Be13U
+#	Enthalpy of formation:	-163.6 kJ/mol
+        -analytic -1.2388e+003 -3.2848e-001 5.2816e+005 4.3222e+002 8.2419e+003
+#       -Range:  0-300
+
+Beidellite-Ca
+        Ca.165Al2.33Si3.67O10(OH)2 +7.3200 H+  =  + 0.1650 Ca++ + 2.3300 Al+++ + 3.6700 SiO2 + 4.6600 H2O
+        log_k           5.5914
+	-delta_H	-162.403	kJ/mol	# Calculated enthalpy of reaction	Beidellite-Ca
+#	Enthalpy of formation:	-1370.66 kcal/mol
+        -analytic 2.3887e+001 4.4178e-003 1.5296e+004 -2.2343e+001 -1.4025e+006
+#       -Range:  0-300
+
+Beidellite-Cs
+        Cs.33Si3.67Al2.33O10(OH)2 +7.3200 H+  =  + 0.3300 Cs+ + 2.3300 Al+++ + 3.6700 SiO2 + 4.6600 H2O
+        log_k           5.1541
+	-delta_H	-149.851	kJ/mol	# Calculated enthalpy of reaction	Beidellite-Cs
+#	Enthalpy of formation:	-1372.59 kcal/mol
+        -analytic 2.1244e+001 2.1705e-003 1.4504e+004 -2.0250e+001 -1.3712e+006
+#       -Range:  0-300
+
+Beidellite-H
+        H.33Al2.33Si3.67O10(OH)2 +6.9900 H+  =  + 2.3300 Al+++ + 3.6700 SiO2 + 4.6600 H2O
+        log_k           4.6335
+	-delta_H	-154.65	kJ/mol	# Calculated enthalpy of reaction	Beidellite-H
+#	Enthalpy of formation:	-1351.1 kcal/mol
+        -analytic 5.4070e+000 3.4064e-003 1.6284e+004 -1.6028e+001 -1.5014e+006
+#       -Range:  0-300
+
+Beidellite-K
+        K.33Al2.33Si3.67O10(OH)2 +7.3200 H+  =  + 0.3300 K+ + 2.3300 Al+++ + 3.6700 SiO2 + 4.6600 H2O
+        log_k           5.3088
+	-delta_H	-150.834	kJ/mol	# Calculated enthalpy of reaction	Beidellite-K
+#	Enthalpy of formation:	-1371.9 kcal/mol
+        -analytic 1.0792e+001 3.4419e-003 1.5760e+004 -1.7333e+001 -1.4779e+006
+#       -Range:  0-300
+
+Beidellite-Mg
+        Mg.165Al2.33Si3.67O10(OH)2 +7.3200 H+  =  + 0.1650 Mg++ + 2.3300 Al+++ + 3.6700 SiO2 + 4.6600 H2O
+        log_k           5.5537
+	-delta_H	-165.455	kJ/mol	# Calculated enthalpy of reaction	Beidellite-Mg
+#	Enthalpy of formation:	-1366.89 kcal/mol
+        -analytic 1.3375e+001 3.0420e-003 1.5947e+004 -1.8728e+001 -1.4242e+006
+#       -Range:  0-300
+
+Beidellite-Na
+        Na.33Al2.33Si3.67O10(OH)2 +7.3200 H+  =  + 0.3300 Na+ + 2.3300 Al+++ + 3.6700 SiO2 + 4.6600 H2O
+        log_k           5.6473
+	-delta_H	-155.846	kJ/mol	# Calculated enthalpy of reaction	Beidellite-Na
+#	Enthalpy of formation:	-1369.76 kcal/mol
+        -analytic 1.1504e+001 3.9871e-003 1.5818e+004 -1.7762e+001 -1.4485e+006
+#       -Range:  0-300
+
+Berlinite
+        AlPO4 +1.0000 H+  =  + 1.0000 Al+++ + 1.0000 HPO4--
+        log_k           -7.2087
+	-delta_H	-96.6313	kJ/mol	# Calculated enthalpy of reaction	Berlinite
+#	Enthalpy of formation:	-1733.85 kJ/mol
+        -analytic -2.8134e+002 -9.9933e-002 1.0308e+004 1.0883e+002 1.6094e+002
+#       -Range:  0-300
+
+Berndtite
+        SnS2  =  + 1.0000 S2-- + 1.0000 Sn++
+        log_k           -34.5393
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Berndtite
+#	Enthalpy of formation:	-36.7 kcal/mol
+        -analytic -2.0311e+002 -7.6462e-002 -4.9879e+003 8.4082e+001 -7.7772e+001
+#       -Range:  0-300
+
+Bieberite
+        CoSO4:7H2O  =  + 1.0000 Co++ + 1.0000 SO4-- + 7.0000 H2O
+        log_k           -2.5051
+	-delta_H	11.3885	kJ/mol	# Calculated enthalpy of reaction	Bieberite
+#	Enthalpy of formation:	-2980.02 kJ/mol
+        -analytic -2.6405e+002 -7.2497e-002 6.6673e+003 1.0538e+002 1.0411e+002
+#       -Range:  0-300
+
+Birnessite
+        Mn8O14:5H2O +4.0000 H+  =  + 3.0000 MnO4-- + 5.0000 Mn++ + 7.0000 H2O
+        log_k           -85.5463
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Birnessite
+#	Enthalpy of formation:	0 kcal/mol
+
+Bischofite
+        MgCl2:6H2O  =  + 1.0000 Mg++ + 2.0000 Cl- + 6.0000 H2O
+        log_k           4.3923
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Bischofite
+#	Enthalpy of formation:	0 kcal/mol
+
+Bixbyite
+        Mn2O3 +6.0000 H+  =  + 2.0000 Mn+++ + 3.0000 H2O
+        log_k           -0.9655
+	-delta_H	-190.545	kJ/mol	# Calculated enthalpy of reaction	Bixbyite
+#	Enthalpy of formation:	-958.971 kJ/mol
+        -analytic -1.1600e+002 -2.8056e-003 1.3418e+004 2.8639e+001 2.0941e+002
+#       -Range:  0-300
+
+Bloedite
+        Na2Mg(SO4)2:4H2O  =  + 1.0000 Mg++ + 2.0000 Na+ + 2.0000 SO4-- + 4.0000 H2O
+        log_k           -2.4777
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Bloedite
+#	Enthalpy of formation:	0 kcal/mol
+
+Boehmite
+        AlO2H +3.0000 H+  =  + 1.0000 Al+++ + 2.0000 H2O
+        log_k           7.5642
+	-delta_H	-113.282	kJ/mol	# Calculated enthalpy of reaction	Boehmite
+#	Enthalpy of formation:	-238.24 kcal/mol
+        -analytic -1.2196e+002 -3.1138e-002 8.8643e+003 4.4075e+001 1.3835e+002
+#       -Range:  0-300
+
+Boltwoodite
+        K(H3O)(UO2)SiO4 +3.0000 H+  =  + 1.0000 K+ + 1.0000 SiO2 + 1.0000 UO2++ + 3.0000 H2O
+        log_k           14.8857
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Boltwoodite
+#	Enthalpy of formation:	0 kcal/mol
+
+Boltwoodite-Na
+        Na.7K.3(H3O)(UO2)SiO4:H2O +3.0000 H+  =  + 0.3000 K+ + 0.7000 Na+ + 1.0000 SiO2 + 1.0000 UO2++ + 4.0000 H2O
+        log_k           14.5834
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Boltwoodite-Na
+#	Enthalpy of formation:	0 kcal/mol
+
+Borax
+        Na2(B4O5(OH)4):8H2O +2.0000 H+  =  + 2.0000 Na+ + 4.0000 B(OH)3 + 5.0000 H2O
+        log_k           12.0395
+	-delta_H	80.5145	kJ/mol	# Calculated enthalpy of reaction	Borax
+#	Enthalpy of formation:	-6288.44 kJ/mol
+        -analytic 7.8374e+001 1.9328e-002 -5.3279e+003 -2.1914e+001 -8.3160e+001
+#       -Range:  0-300
+
+Boric_acid
+        B(OH)3  =  + 1.0000 B(OH)3
+        log_k           -0.1583
+	-delta_H	20.2651	kJ/mol	# Calculated enthalpy of reaction	Boric_acid
+#	Enthalpy of formation:	-1094.8 kJ/mol
+        -analytic 3.9122e+001 6.4058e-003 -2.2525e+003 -1.3592e+001 -3.5160e+001
+#       -Range:  0-300
+
+Bornite
+        Cu5FeS4 +4.0000 H+  =  + 1.0000 Cu++ + 1.0000 Fe++ + 4.0000 Cu+ + 4.0000 HS-
+        log_k           -102.4369
+	-delta_H	530.113	kJ/mol	# Calculated enthalpy of reaction	Bornite
+#	Enthalpy of formation:	-79.922 kcal/mol
+        -analytic -7.0495e+002 -2.0082e-001 -9.1376e+003 2.8004e+002 -1.4238e+002
+#       -Range:  0-300
+
+Brezinaite
+        Cr3S4 +4.0000 H+  =  + 1.0000 Cr++ + 2.0000 Cr+++ + 4.0000 HS-
+        log_k           2.7883
+	-delta_H	-216.731	kJ/mol	# Calculated enthalpy of reaction	Brezinaite
+#	Enthalpy of formation:	-111.9 kcal/mol
+        -analytic -7.0528e+001 -3.6568e-002 1.0598e+004 1.9665e+001 1.8000e+002
+#       -Range:  0-200
+
+Brochantite
+        Cu4(SO4)(OH)6 +6.0000 H+  =  + 1.0000 SO4-- + 4.0000 Cu++ + 6.0000 H2O
+        log_k           15.4363
+	-delta_H	-163.158	kJ/mol	# Calculated enthalpy of reaction	Brochantite
+#	Enthalpy of formation:	-2198.72 kJ/mol
+        -analytic -2.3609e+002 -3.9046e-002 1.5970e+004 8.4701e+001 2.7127e+002
+#       -Range:  0-200
+
+Bromellite
+        BeO +2.0000 H+  =  + 1.0000 Be++ + 1.0000 H2O
+        log_k           1.1309
+	-delta_H	-59.2743	kJ/mol	# Calculated enthalpy of reaction	Bromellite
+#	Enthalpy of formation:	-609.4 kJ/mol
+        -analytic 1.4790e+002 -4.6004e-001 -3.2577e+004 4.0273e+001 -5.0837e+002
+#       -Range:  0-300
+
+Brucite
+        Mg(OH)2 +2.0000 H+  =  + 1.0000 Mg++ + 2.0000 H2O
+        log_k           16.2980
+	-delta_H	-111.34	kJ/mol	# Calculated enthalpy of reaction	Brucite
+#	Enthalpy of formation:	-221.39 kcal/mol
+        -analytic -1.0280e+002 -1.9759e-002 9.0180e+003 3.8282e+001 1.4075e+002
+#       -Range:  0-300
+
+Brushite
+        CaHPO4:2H2O  =  + 1.0000 Ca++ + 1.0000 HPO4-- + 2.0000 H2O
+        log_k           6.5500
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Brushite
+#	Enthalpy of formation:	0 kcal/mol
+
+Bunsenite
+        NiO +2.0000 H+  =  + 1.0000 H2O + 1.0000 Ni++
+        log_k           12.4719
+	-delta_H	-100.069	kJ/mol	# Calculated enthalpy of reaction	Bunsenite
+#	Enthalpy of formation:	-57.3 kcal/mol
+        -analytic -8.1664e+001 -1.9796e-002 7.4064e+003 3.0385e+001 1.1559e+002
+#       -Range:  0-300
+
+Burkeite
+        Na6CO3(SO4)2 +1.0000 H+  =  + 1.0000 HCO3- + 2.0000 SO4-- + 6.0000 Na+
+        log_k           9.4866
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Burkeite
+#	Enthalpy of formation:	0 kcal/mol
+
+C
+       C +1.0000 H2O +1.0000 O2  =  + 1.0000 H+ + 1.0000 HCO3-
+        log_k           64.1735
+	-delta_H	-391.961	kJ/mol	# Calculated enthalpy of reaction	C
+#	Enthalpy of formation:	0 kcal/mol
+        -analytic -3.5556e+001 -3.3691e-002 1.9774e+004 1.7548e+001 3.0856e+002
+#       -Range:  0-300
+
+Ca
+       Ca +2.0000 H+ +0.5000 O2  =  + 1.0000 Ca++ + 1.0000 H2O
+        log_k           139.8465
+	-delta_H	-822.855	kJ/mol	# Calculated enthalpy of reaction	Ca
+#	Enthalpy of formation:	0 kJ/mol
+        -analytic -1.1328e+002 -2.6554e-002 4.7638e+004 4.1989e+001 -2.3545e+005
+#       -Range:  0-300
+
+Ca-Al_Pyroxene
+        CaAl2SiO6 +8.0000 H+  =  + 1.0000 Ca++ + 1.0000 SiO2 + 2.0000 Al+++ + 4.0000 H2O
+        log_k           35.9759
+	-delta_H	-361.548	kJ/mol	# Calculated enthalpy of reaction	Ca-Al_Pyroxene
+#	Enthalpy of formation:	-783.793 kcal/mol
+        -analytic -1.4664e+002 -5.0409e-002 2.1045e+004 5.1318e+001 3.2843e+002
+#       -Range:  0-300
+
+Ca2Al2O5:8H2O
+       Ca2Al2O5:8H2O +10.0000 H+  =  + 2.0000 Al+++ + 2.0000 Ca++ + 13.0000 H2O
+        log_k           59.5687
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Ca2Al2O5:8H2O
+#	Enthalpy of formation:	0 kcal/mol
+
+Ca2Cl2(OH)2:H2O
+       Ca2Cl2(OH)2:H2O +2.0000 H+  =  + 2.0000 Ca++ + 2.0000 Cl- + 3.0000 H2O
+        log_k           26.2901
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Ca2Cl2(OH)2:H2O
+#	Enthalpy of formation:	0 kcal/mol
+
+Ca2V2O7
+       Ca2V2O7 +1.0000 H2O  =  + 2.0000 Ca++ + 2.0000 H+ + 2.0000 VO4---
+        log_k           -39.7129
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Ca2V2O7
+#	Enthalpy of formation:	-3083.46 kJ/mol
+
+Ca3(AsO4)2
+       Ca3(AsO4)2 +4.0000 H+  =  + 2.0000 H2AsO4- + 3.0000 Ca++
+        log_k           17.8160
+	-delta_H	-149.956	kJ/mol	# Calculated enthalpy of reaction	Ca3(AsO4)2
+#	Enthalpy of formation:	-3298.41 kJ/mol
+        -analytic -1.4011e+002 -4.2945e-002 1.0981e+004 5.4107e+001 1.8652e+002
+#       -Range:  0-200
+
+Ca3Al2O6
+       Ca3Al2O6 +12.0000 H+  =  + 2.0000 Al+++ + 3.0000 Ca++ + 6.0000 H2O
+        log_k           113.0460
+	-delta_H	-833.336	kJ/mol	# Calculated enthalpy of reaction	Ca3Al2O6
+#	Enthalpy of formation:	-857.492 kcal/mol
+        -analytic -2.7163e+002 -5.2897e-002 5.0815e+004 9.2946e+001 8.6300e+002
+#       -Range:  0-200
+
+Ca3V2O8
+       Ca3V2O8  =  + 2.0000 VO4--- + 3.0000 Ca++
+        log_k           -18.3234
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Ca3V2O8
+#	Enthalpy of formation:	-3778.1 kJ/mol
+
+Ca4Al2Fe2O10
+       Ca4Al2Fe2O10 +20.0000 H+  =  + 2.0000 Al+++ + 2.0000 Fe+++ + 4.0000 Ca++ + 10.0000 H2O
+        log_k           140.5050
+	-delta_H	-1139.86	kJ/mol	# Calculated enthalpy of reaction	Ca4Al2Fe2O10
+#	Enthalpy of formation:	-1211 kcal/mol
+        -analytic -4.1808e+002 -8.2787e-002 7.0288e+004 1.4043e+002 1.1937e+003
+#       -Range:  0-200
+
+Ca4Al2O7:13H2O
+       Ca4Al2O7:13H2O +14.0000 H+  =  + 2.0000 Al+++ + 4.0000 Ca++ + 20.0000 H2O
+        log_k           107.2537
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Ca4Al2O7:13H2O
+#	Enthalpy of formation:	0 kcal/mol
+
+Ca4Al2O7:19H2O
+       Ca4Al2O7:19H2O +14.0000 H+  =  + 2.0000 Al+++ + 4.0000 Ca++ + 26.0000 H2O
+        log_k           103.6812
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Ca4Al2O7:19H2O
+#	Enthalpy of formation:	0 kcal/mol
+
+Ca4Cl2(OH)6:13H2O
+       Ca4Cl2(OH)6:13H2O +6.0000 H+  =  + 2.0000 Cl- + 4.0000 Ca++ + 19.0000 H2O
+        log_k           68.3283
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Ca4Cl2(OH)6:13H2O
+#	Enthalpy of formation:	0 kcal/mol
+
+CaAl2O4
+       CaAl2O4 +8.0000 H+  =  + 1.0000 Ca++ + 2.0000 Al+++ + 4.0000 H2O
+        log_k           46.9541
+	-delta_H	-436.952	kJ/mol	# Calculated enthalpy of reaction	CaAl2O4
+#	Enthalpy of formation:	-555.996 kcal/mol
+        -analytic -3.0378e+002 -7.9356e-002 3.0096e+004 1.1049e+002 4.6971e+002
+#       -Range:  0-300
+
+CaAl2O4:10H2O
+       CaAl2O4:10H2O +8.0000 H+  =  + 1.0000 Ca++ + 2.0000 Al+++ + 14.0000 H2O
+        log_k           37.9946
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	CaAl2O4:10H2O
+#	Enthalpy of formation:	0 kcal/mol
+
+CaAl4O7
+       CaAl4O7 +14.0000 H+  =  + 1.0000 Ca++ + 4.0000 Al+++ + 7.0000 H2O
+        log_k           68.6138
+	-delta_H	-718.464	kJ/mol	# Calculated enthalpy of reaction	CaAl4O7
+#	Enthalpy of formation:	-951.026 kcal/mol
+        -analytic -3.1044e+002 -6.7078e-002 4.4566e+004 1.0085e+002 7.5689e+002
+#       -Range:  0-200
+
+CaSO4:0.5H2O(beta)
+       CaSO4:0.5H2O  =  + 0.5000 H2O + 1.0000 Ca++ + 1.0000 SO4--
+        log_k           -3.4934
+	-delta_H	-20.804	kJ/mol	# Calculated enthalpy of reaction	CaSO4:0.5H2O(beta)
+#	Enthalpy of formation:	-1574.8 kJ/mol
+        -analytic -2.3054e+002 -8.2832e-002 5.9132e+003 9.3705e+001 9.2338e+001
+#       -Range:  0-300
+
+CaSeO3:2H2O
+       CaSeO3:2H2O  =  + 1.0000 Ca++ + 1.0000 SeO3-- + 2.0000 H2O
+        log_k           -4.6213
+	-delta_H	-14.1963	kJ/mol	# Calculated enthalpy of reaction	CaSeO3:2H2O
+#	Enthalpy of formation:	-384.741 kcal/mol
+        -analytic -4.1771e+001 -2.0735e-002 9.7870e+002 1.6180e+001 1.6634e+001
+#       -Range:  0-200
+
+CaSeO4
+       CaSeO4  =  + 1.0000 Ca++ + 1.0000 SeO4--
+        log_k           -3.0900
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	CaSeO4
+#	Enthalpy of formation:	0 kcal/mol
+
+CaUO4
+       CaUO4 +4.0000 H+  =  + 1.0000 Ca++ + 1.0000 UO2++ + 2.0000 H2O
+        log_k           15.9420
+	-delta_H	-131.46	kJ/mol	# Calculated enthalpy of reaction	CaUO4
+#	Enthalpy of formation:	-2002.3 kJ/mol
+        -analytic -8.7902e+001 -1.9810e-002 9.2354e+003 3.1832e+001 1.4414e+002
+#       -Range:  0-300
+
+CaV2O6
+       CaV2O6 +2.0000 H2O  =  + 1.0000 Ca++ + 2.0000 VO4--- + 4.0000 H+
+        log_k           -51.3617
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	CaV2O6
+#	Enthalpy of formation:	-2329.34 kJ/mol
+
+CaZrO3
+       CaZrO3 +4.0000 H+  =  + 1.0000 Ca++ + 1.0000 H2O + 1.0000 Zr(OH)2++
+        log_k           -148.5015
+	-delta_H	801.282	kJ/mol	# Calculated enthalpy of reaction	CaZrO3
+#	Enthalpy of formation:	-650.345 kcal/mol
+        -analytic -7.7908e+001 -1.4388e-002 -3.9635e+004 2.6932e+001 -6.7303e+002
+#       -Range:  0-200
+
+Cadmoselite
+        CdSe  =  + 1.0000 Cd++ + 1.0000 Se--
+        log_k           -33.8428
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Cadmoselite
+#	Enthalpy of formation:	-34.6 kcal/mol
+        -analytic -5.3432e+001 -1.3973e-002 -5.8989e+003 1.7591e+001 -9.2031e+001
+#       -Range:  0-300
+
+Calcite
+        CaCO3 +1.0000 H+  =  + 1.0000 Ca++ + 1.0000 HCO3-
+        log_k           1.8487
+	-delta_H	-25.7149	kJ/mol	# Calculated enthalpy of reaction	Calcite
+#	Enthalpy of formation:	-288.552 kcal/mol
+        -analytic -1.4978e+002 -4.8370e-002 4.8974e+003 6.0458e+001 7.6464e+001
+#       -Range:  0-300
+
+Calomel
+        Hg2Cl2  =  + 1.0000 Hg2++ + 2.0000 Cl-
+        log_k           -17.8241
+	-delta_H	98.0267	kJ/mol	# Calculated enthalpy of reaction	Calomel
+#	Enthalpy of formation:	-265.37 kJ/mol
+        -analytic -4.8868e+001 -2.5540e-002 -2.8439e+003 1.9475e+001 -4.8277e+001
+#       -Range:  0-200
+
+Carnallite
+        KMgCl3:6H2O  =  + 1.0000 K+ + 1.0000 Mg++ + 3.0000 Cl- + 6.0000 H2O
+        log_k           4.2721
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Carnallite
+#	Enthalpy of formation:	0 kcal/mol
+
+Carnotite
+        K2(UO2)2(VO4)2  =  + 2.0000 K+ + 2.0000 UO2++ + 2.0000 VO4---
+        log_k           -56.3811
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Carnotite
+#	Enthalpy of formation:	-1173.9 kJ/mol
+
+Cassiterite
+        SnO2 +2.0000 H+  =  + 0.5000 O2 + 1.0000 H2O + 1.0000 Sn++
+        log_k           -46.1203
+	-delta_H	280.048	kJ/mol	# Calculated enthalpy of reaction	Cassiterite
+#	Enthalpy of formation:	-138.8 kcal/mol
+        -analytic -8.9264e+001 -1.5743e-002 -1.1497e+004 3.4917e+001 -1.7937e+002
+#       -Range:  0-300
+
+Cattierite
+        CoS2  =  + 1.0000 Co++ + 1.0000 S2--
+        log_k           -29.9067
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Cattierite
+#	Enthalpy of formation:	-36.589 kcal/mol
+        -analytic -2.1970e+002 -7.8585e-002 -1.9592e+003 8.8809e+001 -3.0507e+001
+#       -Range:  0-300
+
+Cd
+       Cd +2.0000 H+ +0.5000 O2  =  + 1.0000 Cd++ + 1.0000 H2O
+        log_k           56.6062
+	-delta_H	-355.669	kJ/mol	# Calculated enthalpy of reaction	Cd
+#	Enthalpy of formation:	0 kJ/mol
+        -analytic -7.2027e+001 -2.0250e-002 2.0474e+004 2.6814e+001 -3.2348e+004
+#       -Range:  0-300
+
+Cd(BO2)2
+       Cd(BO2)2 +2.0000 H+ +2.0000 H2O  =  + 1.0000 Cd++ + 2.0000 B(OH)3
+        log_k           9.8299
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Cd(BO2)2
+#	Enthalpy of formation:	0 kcal/mol
+
+Cd(IO3)2
+       Cd(IO3)2  =  + 1.0000 Cd++ + 2.0000 IO3-
+        log_k           -7.5848
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Cd(IO3)2
+#	Enthalpy of formation:	0 kcal/mol
+
+Cd(OH)2
+       Cd(OH)2 +2.0000 H+  =  + 1.0000 Cd++ + 2.0000 H2O
+        log_k           13.7382
+	-delta_H	-87.0244	kJ/mol	# Calculated enthalpy of reaction	Cd(OH)2
+#	Enthalpy of formation:	-560.55 kJ/mol
+        -analytic -7.7001e+001 -6.9251e-003 7.4684e+003 2.7380e+001 1.2685e+002
+#       -Range:  0-200
+
+Cd(OH)Cl
+       Cd(OH)Cl +1.0000 H+  =  + 1.0000 Cd++ + 1.0000 Cl- + 1.0000 H2O
+        log_k           3.5435
+	-delta_H	-30.3888	kJ/mol	# Calculated enthalpy of reaction	Cd(OH)Cl
+#	Enthalpy of formation:	-498.427 kJ/mol
+        -analytic -4.5477e+001 -1.5809e-002 2.5333e+003 1.8279e+001 4.3035e+001
+#       -Range:  0-200
+
+Cd3(AsO4)2
+       Cd3(AsO4)2 +4.0000 H+  =  + 2.0000 H2AsO4- + 3.0000 Cd++
+        log_k           4.0625
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Cd3(AsO4)2
+#	Enthalpy of formation:	0 kcal/mol
+
+Cd3(PO4)2
+       Cd3(PO4)2 +2.0000 H+  =  + 2.0000 HPO4-- + 3.0000 Cd++
+        log_k           -7.8943
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Cd3(PO4)2
+#	Enthalpy of formation:	0 kcal/mol
+
+Cd3(SO4)(OH)4
+       Cd3(SO4)(OH)4 +4.0000 H+  =  + 1.0000 SO4-- + 3.0000 Cd++ + 4.0000 H2O
+        log_k           22.5735
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Cd3(SO4)(OH)4
+#	Enthalpy of formation:	0 kcal/mol
+
+Cd3(SO4)2(OH)2
+       Cd3(SO4)2(OH)2 +2.0000 H+  =  + 2.0000 H2O + 2.0000 SO4-- + 3.0000 Cd++
+        log_k           6.7180
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Cd3(SO4)2(OH)2
+#	Enthalpy of formation:	0 kcal/mol
+
+CdBr2
+       CdBr2  =  + 1.0000 Cd++ + 2.0000 Br-
+        log_k           -1.8470
+	-delta_H	-2.67548	kJ/mol	# Calculated enthalpy of reaction	CdBr2
+#	Enthalpy of formation:	-316.229 kJ/mol
+        -analytic 1.3056e+000 -2.0628e-002 -1.3318e+003 3.0126e+000 -2.2616e+001
+#       -Range:  0-200
+
+CdBr2:4H2O
+       CdBr2:4H2O  =  + 1.0000 Cd++ + 2.0000 Br- + 4.0000 H2O
+        log_k           -2.3378
+	-delta_H	30.2812	kJ/mol	# Calculated enthalpy of reaction	CdBr2:4H2O
+#	Enthalpy of formation:	-1492.54 kJ/mol
+        -analytic -1.0038e+002 -2.1045e-002 1.6896e+003 3.9864e+001 2.8726e+001
+#       -Range:  0-200
+
+CdCl2
+       CdCl2  =  + 1.0000 Cd++ + 2.0000 Cl-
+        log_k           -0.6474
+	-delta_H	-18.5391	kJ/mol	# Calculated enthalpy of reaction	CdCl2
+#	Enthalpy of formation:	-391.518 kJ/mol
+        -analytic -1.5230e+001 -2.4574e-002 -8.1017e+001 8.9599e+000 -1.3702e+000
+#       -Range:  0-200
+
+CdCl2(NH3)2
+       CdCl2(NH3)2  =  + 1.0000 Cd++ + 2.0000 Cl- + 2.0000 NH3
+        log_k           -8.7864
+	-delta_H	63.534	kJ/mol	# Calculated enthalpy of reaction	CdCl2(NH3)2
+#	Enthalpy of formation:	-636.265 kJ/mol
+        -analytic -5.5283e+001 -2.1791e-002 -2.1150e+003 2.4279e+001 -3.5896e+001
+#       -Range:  0-200
+
+CdCl2(NH3)4
+       CdCl2(NH3)4  =  + 1.0000 Cd++ + 2.0000 Cl- + 4.0000 NH3
+        log_k           -6.8044
+	-delta_H	81.7931	kJ/mol	# Calculated enthalpy of reaction	CdCl2(NH3)4
+#	Enthalpy of formation:	-817.198 kJ/mol
+        -analytic -9.5682e+001 -1.8853e-002 -8.3875e+002 3.9322e+001 -1.4210e+001
+#       -Range:  0-200
+
+CdCl2(NH3)6
+       CdCl2(NH3)6  =  + 1.0000 Cd++ + 2.0000 Cl- + 6.0000 NH3
+        log_k           -4.7524
+	-delta_H	97.2971	kJ/mol	# Calculated enthalpy of reaction	CdCl2(NH3)6
+#	Enthalpy of formation:	-995.376 kJ/mol
+        -analytic -1.3662e+002 -1.5941e-002 5.8572e+002 5.4415e+001 9.9937e+000
+#       -Range:  0-200
+
+CdCl2:H2O
+       CdCl2:H2O  =  + 1.0000 Cd++ + 1.0000 H2O + 2.0000 Cl-
+        log_k           -1.6747
+	-delta_H	-7.44943	kJ/mol	# Calculated enthalpy of reaction	CdCl2:H2O
+#	Enthalpy of formation:	-688.446 kJ/mol
+        -analytic -4.1097e+001 -2.4685e-002 5.2687e+002 1.8188e+001 8.9615e+000
+#       -Range:  0-200
+
+CdCr2O4
+       CdCr2O4 +8.0000 H+  =  + 1.0000 Cd++ + 2.0000 Cr+++ + 4.0000 H2O
+        log_k           14.9969
+	-delta_H	-255.676	kJ/mol	# Calculated enthalpy of reaction	CdCr2O4
+#	Enthalpy of formation:	-344.3 kcal/mol
+        -analytic -1.7446e+002 -9.1086e-003 1.9223e+004 5.1605e+001 3.2650e+002
+#       -Range:  0-200
+
+CdF2
+       CdF2  =  + 1.0000 Cd++ + 2.0000 F-
+        log_k           -1.1464
+	-delta_H	-46.064	kJ/mol	# Calculated enthalpy of reaction	CdF2
+#	Enthalpy of formation:	-700.529 kJ/mol
+        -analytic -3.0654e+001 -2.4790e-002 1.7893e+003 1.2482e+001 3.0395e+001
+#       -Range:  0-200
+
+CdI2
+       CdI2  =  + 1.0000 Cd++ + 2.0000 I-
+        log_k           -3.4825
+	-delta_H	13.7164	kJ/mol	# Calculated enthalpy of reaction	CdI2
+#	Enthalpy of formation:	-203.419 kJ/mol
+        -analytic -1.5446e+001 -2.4758e-002 -1.6422e+003 1.0041e+001 -2.7882e+001
+#       -Range:  0-200
+
+CdS
+       CdS +1.0000 H+  =  + 1.0000 Cd++ + 1.0000 HS-
+        log_k           -15.9095
+	-delta_H	70.1448	kJ/mol	# Calculated enthalpy of reaction	CdS
+#	Enthalpy of formation:	-162.151 kJ/mol
+        -analytic -2.9492e+001 -1.5181e-002 -3.4695e+003 1.2019e+001 -5.8907e+001
+#       -Range:  0-200
+
+CdSO4
+       CdSO4  =  + 1.0000 Cd++ + 1.0000 SO4--
+        log_k           -0.1061
+	-delta_H	-52.1304	kJ/mol	# Calculated enthalpy of reaction	CdSO4
+#	Enthalpy of formation:	-933.369 kJ/mol
+        -analytic 7.7104e+000 -1.7161e-002 8.7067e+002 -2.2763e+000 1.4783e+001
+#       -Range:  0-200
+
+CdSO4:2.667H2O
+       CdSO4:2.667H2O  =  + 1.0000 Cd++ + 1.0000 SO4-- + 2.6670 H2O
+        log_k           -1.8015
+	-delta_H	-18.5302	kJ/mol	# Calculated enthalpy of reaction	CdSO4:2.667H2O
+#	Enthalpy of formation:	-1729.3 kJ/mol
+        -analytic -5.0331e+001 -1.4983e-002 2.0271e+003 1.8665e+001 3.4440e+001
+#       -Range:  0-200
+
+CdSO4:H2O
+       CdSO4:H2O  =  + 1.0000 Cd++ + 1.0000 H2O + 1.0000 SO4--
+        log_k           -1.6529
+	-delta_H	-31.6537	kJ/mol	# Calculated enthalpy of reaction	CdSO4:H2O
+#	Enthalpy of formation:	-1239.68 kJ/mol
+        -analytic -1.7142e+001 -1.7295e-002 9.9184e+002 6.9943e+000 1.6849e+001
+#       -Range:  0-200
+
+CdSeO3
+       CdSeO3  =  + 1.0000 Cd++ + 1.0000 SeO3--
+        log_k           -8.8086
+	-delta_H	-9.92156	kJ/mol	# Calculated enthalpy of reaction	CdSeO3
+#	Enthalpy of formation:	-575.169 kJ/mol
+        -analytic 7.1762e+000 -1.8892e-002 -1.4680e+003 -2.1984e+000 -2.4932e+001
+#       -Range:  0-200
+
+CdSeO4
+       CdSeO4  =  + 1.0000 Cd++ + 1.0000 SeO4--
+        log_k           -2.2132
+	-delta_H	-41.9836	kJ/mol	# Calculated enthalpy of reaction	CdSeO4
+#	Enthalpy of formation:	-633.063 kJ/mol
+        -analytic -4.9901e+000 -1.9755e-002 7.3162e+002 2.5063e+000 1.2426e+001
+#       -Range:  0-200
+
+CdSiO3
+       CdSiO3 +2.0000 H+  =  + 1.0000 Cd++ + 1.0000 H2O + 1.0000 SiO2
+        log_k           7.5136
+	-delta_H	-50.3427	kJ/mol	# Calculated enthalpy of reaction	CdSiO3
+#	Enthalpy of formation:	-1189.09 kJ/mol
+        -analytic 2.6419e+002 6.2488e-002 -5.3518e+003 -1.0401e+002 -9.0973e+001
+#       -Range:  0-200
+
+Ce
+       Ce +3.0000 H+ +0.7500 O2  =  + 1.0000 Ce+++ + 1.5000 H2O
+        log_k           182.9563
+	-delta_H	-1120.06	kJ/mol	# Calculated enthalpy of reaction	Ce
+#	Enthalpy of formation:	0 kJ/mol
+        -analytic -5.1017e+001 -2.6149e-002 5.8511e+004 1.8382e+001 9.1302e+002
+#       -Range:  0-300
+
+Ce(OH)3
+       Ce(OH)3 +3.0000 H+  =  + 1.0000 Ce+++ + 3.0000 H2O
+        log_k           19.8852
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Ce(OH)3
+#	Enthalpy of formation:	0 kcal/mol
+
+Ce(OH)3(am)
+       Ce(OH)3 +3.0000 H+  =  + 1.0000 Ce+++ + 3.0000 H2O
+        log_k           21.1852
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Ce(OH)3(am)
+#	Enthalpy of formation:	0 kcal/mol
+
+Ce2(CO3)3:8H2O
+       Ce2(CO3)3:8H2O +3.0000 H+  =  + 2.0000 Ce+++ + 3.0000 HCO3- + 8.0000 H2O
+        log_k           -4.1136
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Ce2(CO3)3:8H2O
+#	Enthalpy of formation:	0 kcal/mol
+
+Ce2O3
+       Ce2O3 +6.0000 H+  =  + 2.0000 Ce+++ + 3.0000 H2O
+        log_k           62.3000
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Ce2O3
+#	Enthalpy of formation:	0 kcal/mol
+
+Ce3(PO4)4
+       Ce3(PO4)4 +4.0000 H+  =  + 3.0000 Ce++++ + 4.0000 HPO4--
+        log_k           -40.8127
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Ce3(PO4)4
+#	Enthalpy of formation:	0 kcal/mol
+
+CeF3:.5H2O
+       CeF3:.5H2O  =  + 0.5000 H2O + 1.0000 Ce+++ + 3.0000 F-
+        log_k           -18.8000
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	CeF3:.5H2O
+#	Enthalpy of formation:	0 kcal/mol
+
+CeO2
+       CeO2 +4.0000 H+  =  + 1.0000 Ce++++ + 2.0000 H2O
+        log_k           -8.1600
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	CeO2
+#	Enthalpy of formation:	0 kcal/mol
+
+CePO4:10H2O
+       CePO4:10H2O +1.0000 H+  =  + 1.0000 Ce+++ + 1.0000 HPO4-- + 10.0000 H2O
+        log_k           -12.2782
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	CePO4:10H2O
+#	Enthalpy of formation:	0 kcal/mol
+
+Celadonite
+        KMgAlSi4O10(OH)2 +6.0000 H+  =  + 1.0000 Al+++ + 1.0000 K+ + 1.0000 Mg++ + 4.0000 H2O + 4.0000 SiO2
+        log_k           7.4575
+	-delta_H	-74.3957	kJ/mol	# Calculated enthalpy of reaction	Celadonite
+#	Enthalpy of formation:	-1394.9 kcal/mol
+        -analytic -3.3097e+001 1.7989e-002 1.8919e+004 -2.1219e+000 -2.0588e+006
+#       -Range:  0-300
+
+Celestite
+        SrSO4  =  + 1.0000 SO4-- + 1.0000 Sr++
+        log_k           -5.6771
+	-delta_H	-7.40568	kJ/mol	# Calculated enthalpy of reaction	Celestite
+#	Enthalpy of formation:	-347.3 kcal/mol
+        -analytic -1.9063e+002 -7.4552e-002 3.9050e+003 7.8416e+001 6.0991e+001
+#       -Range:  0-300
+
+Cerussite
+        PbCO3 +1.0000 H+  =  + 1.0000 HCO3- + 1.0000 Pb++
+        log_k           -3.2091
+	-delta_H	13.8992	kJ/mol	# Calculated enthalpy of reaction	Cerussite
+#	Enthalpy of formation:	-168 kcal/mol
+        -analytic -1.2887e+002 -4.4372e-002 2.2336e+003 5.3091e+001 3.4891e+001
+#       -Range:  0-300
+
+Chalcanthite
+        CuSO4:5H2O  =  + 1.0000 Cu++ + 1.0000 SO4-- + 5.0000 H2O
+        log_k           -2.6215
+	-delta_H	6.57556	kJ/mol	# Calculated enthalpy of reaction	Chalcanthite
+#	Enthalpy of formation:	-2279.68 kJ/mol
+        -analytic -1.1262e+002 -1.5544e-002 3.6176e+003 4.1420e+001 6.1471e+001
+#       -Range:  0-200
+
+Chalcedony
+        SiO2  =  + 1.0000 SiO2
+        log_k           -3.7281
+	-delta_H	31.4093	kJ/mol	# Calculated enthalpy of reaction	Chalcedony
+#	Enthalpy of formation:	-217.282 kcal/mol
+        -analytic -9.0068e+000 9.3241e-003 4.0535e+003 -1.0830e+000 -7.5077e+005
+#       -Range:  0-300
+
+Chalcocite
+        Cu2S +1.0000 H+  =  + 1.0000 HS- + 2.0000 Cu+
+        log_k           -34.7342
+	-delta_H	206.748	kJ/mol	# Calculated enthalpy of reaction	Chalcocite
+#	Enthalpy of formation:	-19 kcal/mol
+        -analytic -1.3703e+002 -4.0727e-002 -7.1694e+003 5.5963e+001 -1.1183e+002
+#       -Range:  0-300
+
+Chalcocyanite
+        CuSO4  =  + 1.0000 Cu++ + 1.0000 SO4--
+        log_k           2.9239
+	-delta_H	-72.5128	kJ/mol	# Calculated enthalpy of reaction	Chalcocyanite
+#	Enthalpy of formation:	-771.4 kJ/mol
+        -analytic 5.8173e+000 -1.6933e-002 2.0097e+003 -1.8583e+000 3.4126e+001
+#       -Range:  0-200
+
+Chalcopyrite
+        CuFeS2 +2.0000 H+  =  + 1.0000 Cu++ + 1.0000 Fe++ + 2.0000 HS-
+        log_k           -32.5638
+	-delta_H	127.206	kJ/mol	# Calculated enthalpy of reaction	Chalcopyrite
+#	Enthalpy of formation:	-44.453 kcal/mol
+        -analytic -3.1575e+002 -9.8947e-002 8.3400e+002 1.2522e+002 1.3106e+001
+#       -Range:  0-300
+
+Chamosite-7A
+        Fe2Al2SiO5(OH)4 +10.0000 H+  =  + 1.0000 SiO2 + 2.0000 Al+++ + 2.0000 Fe++ + 7.0000 H2O
+        log_k           32.8416
+	-delta_H	-364.213	kJ/mol	# Calculated enthalpy of reaction	Chamosite-7A
+#	Enthalpy of formation:	-902.407 kcal/mol
+        -analytic -2.5581e+002 -7.0890e-002 2.4619e+004 9.1789e+001 3.8424e+002
+#       -Range:  0-300
+
+Chlorargyrite
+        AgCl  =  + 1.0000 Ag+ + 1.0000 Cl-
+        log_k           -9.7453
+	-delta_H	65.739	kJ/mol	# Calculated enthalpy of reaction	Chlorargyrite
+#	Enthalpy of formation:	-30.37 kcal/mol
+        -analytic -9.6834e+001 -3.4624e-002 -1.1820e+003 4.0962e+001 -1.8415e+001
+#       -Range:  0-300
+
+Chloromagnesite
+        MgCl2  =  + 1.0000 Mg++ + 2.0000 Cl-
+        log_k           21.8604
+	-delta_H	-158.802	kJ/mol	# Calculated enthalpy of reaction	Chloromagnesite
+#	Enthalpy of formation:	-641.317 kJ/mol
+        -analytic -2.3640e+002 -8.2017e-002 1.3480e+004 9.5963e+001 2.1042e+002
+#       -Range:  0-300
+
+Chromite
+        FeCr2O4 +8.0000 H+  =  + 1.0000 Fe++ + 2.0000 Cr+++ + 4.0000 H2O
+        log_k           15.1685
+	-delta_H	-267.755	kJ/mol	# Calculated enthalpy of reaction	Chromite
+#	Enthalpy of formation:	-1444.83 kJ/mol
+        -analytic -1.9060e+002 -2.5695e-002 1.9465e+004 5.9865e+001 3.0379e+002
+#       -Range:  0-300
+
+Chrysocolla
+        CuSiH4O5 +2.0000 H+  =  + 1.0000 Cu++ + 1.0000 SiO2 + 3.0000 H2O
+        log_k           6.2142
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Chrysocolla
+#	Enthalpy of formation:	0 kcal/mol
+
+Chrysotile
+        Mg3Si2O5(OH)4 +6.0000 H+  =  + 2.0000 SiO2 + 3.0000 Mg++ + 5.0000 H2O
+        log_k           31.1254
+	-delta_H	-218.041	kJ/mol	# Calculated enthalpy of reaction	Chrysotile
+#	Enthalpy of formation:	-1043.12 kcal/mol
+        -analytic -9.2462e+001 -1.1359e-002 1.8312e+004 2.9289e+001 -6.2342e+005
+#       -Range:  0-300
+
+Cinnabar
+        HgS +1.0000 H+  =  + 1.0000 HS- + 1.0000 Hg++
+        log_k           -38.9666
+	-delta_H	207.401	kJ/mol	# Calculated enthalpy of reaction	Cinnabar
+#	Enthalpy of formation:	-12.75 kcal/mol
+        -analytic -1.5413e+002 -4.6846e-002 -6.9806e+003 6.1639e+001 -1.0888e+002
+#       -Range:  0-300
+
+Claudetite
+        As2O3 +3.0000 H2O  =  + 2.0000 H+ + 2.0000 H2AsO3-
+        log_k           -19.7647
+	-delta_H	82.3699	kJ/mol	# Calculated enthalpy of reaction	Claudetite
+#	Enthalpy of formation:	-654.444 kJ/mol
+        -analytic -1.4164e+002 -6.3704e-002 -2.1679e+003 5.9856e+001 -3.3787e+001
+#       -Range:  0-300
+
+Clausthalite
+        PbSe  =  + 1.0000 Pb++ + 1.0000 Se--
+        log_k           -36.2531
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Clausthalite
+#	Enthalpy of formation:	-102.9 kJ/mol
+        -analytic -2.6473e+001 -1.0666e-002 -8.5540e+003 8.9226e+000 -1.3347e+002
+#       -Range:  0-300
+
+Clinochalcomenite
+        CuSeO3:2H2O  =  + 1.0000 Cu++ + 1.0000 SeO3-- + 2.0000 H2O
+        log_k           -6.7873
+	-delta_H	-31.6645	kJ/mol	# Calculated enthalpy of reaction	Clinochalcomenite
+#	Enthalpy of formation:	-235.066 kcal/mol
+        -analytic -4.6465e+001 -1.8071e-002 2.0307e+003 1.5455e+001 3.4499e+001
+#       -Range:  0-200
+
+Clinochlore-14A
+        Mg5Al2Si3O10(OH)8 +16.0000 H+  =  + 2.0000 Al+++ + 3.0000 SiO2 + 5.0000 Mg++ + 12.0000 H2O
+        log_k           67.2391
+	-delta_H	-612.379	kJ/mol	# Calculated enthalpy of reaction	Clinochlore-14A
+#	Enthalpy of formation:	-2116.96 kcal/mol
+        -analytic -2.0441e+002 -6.2268e-002 3.5388e+004 6.9239e+001 5.5225e+002
+#       -Range:  0-300
+
+Clinochlore-7A
+        Mg5Al2Si3O10(OH)8 +16.0000 H+  =  + 2.0000 Al+++ + 3.0000 SiO2 + 5.0000 Mg++ + 12.0000 H2O
+        log_k           70.6124
+	-delta_H	-628.14	kJ/mol	# Calculated enthalpy of reaction	Clinochlore-7A
+#	Enthalpy of formation:	-2113.2 kcal/mol
+        -analytic -2.1644e+002 -6.4187e-002 3.6548e+004 7.4123e+001 5.7037e+002
+#       -Range:  0-300
+
+Clinoptilolite
+#        Na.954K.543Ca.761Mg.124Sr.036Ba.062Mn.002Al3.45F +13.8680 H+  =  + 0.0020 Mn++ + 0.0170 Fe+++ + 0.0360 Sr++ + 0.0620 Ba++ + 0.1240 Mg++ + 0.5430 K+ + 0.7610 Ca++ + 0.9540 Na+ + 3.4500 Al+++ + 14.5330 SiO2 17.8560 H2O
+         Na.954K.543Ca.761Mg.124Sr.036Ba.062Mn.002Al3.45Fe.017Si14.5330O46.922H21.844 +13.8680 H+  =  + 0.0020 Mn++ + 0.0170 Fe+++ + 0.0360 Sr++ + 0.0620 Ba++ + 0.1240 Mg++ + 0.5430 K+ + 0.7610 Ca++ + 0.9540 Na+ + 3.4500 Al+++ + 14.5330 SiO2 + 17.8560 H2O 
+        log_k           -9.7861
+	-delta_H	-20.8784	kJ/mol	# Calculated enthalpy of reaction	Clinoptilolite
+#	Enthalpy of formation:	-20587.8 kJ/mol
+        -analytic -1.3213e+000 6.4960e-002 5.0630e+004 -4.6120e+001 -7.4699e+006
+#       -Range:  0-300
+
+Clinoptilolite-Ca
+        Ca1.7335Al3.45Fe.017Si14.533O36:10.922H2O +13.8680 H+  =  + 0.0170 Fe+++ + 1.7335 Ca++ + 3.4500 Al+++ + 14.5330 SiO2 + 17.8560 H2O
+        log_k           -7.0095
+	-delta_H	-74.6745	kJ/mol	# Calculated enthalpy of reaction	Clinoptilolite-Ca
+#	Enthalpy of formation:	-4919.84 kcal/mol
+        -analytic -4.4820e+001 5.3696e-002 5.4878e+004 -3.1459e+001 -7.5491e+006
+#       -Range:  0-300
+
+Clinoptilolite-Cs
+        Cs3.467Al3.45Fe.017Si14.533O36:10.922H2O +13.8680 H+  =  + 0.0170 Fe+++ + 3.4500 Al+++ + 3.4670 Cs+ + 14.5330 SiO2 + 17.8560 H2O
+        log_k           -13.0578
+	-delta_H	96.9005	kJ/mol	# Calculated enthalpy of reaction	Clinoptilolite-Cs
+#	Enthalpy of formation:	-4949.65 kcal/mol
+        -analytic -8.4746e+000 7.1997e-002 4.9675e+004 -4.1406e+001 -8.0632e+006
+#       -Range:  0-300
+
+Clinoptilolite-K
+        K3.467Al3.45Fe.017Si14.533O36:10.922H2O +13.8680 H+  =  + 0.0170 Fe+++ + 3.4500 Al+++ + 3.4670 K+ + 14.5330 SiO2 + 17.8560 H2O
+        log_k           -10.9485
+	-delta_H	67.4862	kJ/mol	# Calculated enthalpy of reaction	Clinoptilolite-K
+#	Enthalpy of formation:	-4937.77 kcal/mol
+        -analytic 1.1697e+001 6.9480e-002 4.7718e+004 -4.7442e+001 -7.6907e+006
+#       -Range:  0-300
+
+Clinoptilolite-NH4
+        (NH4)3.467Al3.45Fe.017Si14.533O36:10.922H2O +10.4010 H+  =  + 0.0170 Fe+++ + 3.4500 Al+++ + 3.4670 NH3 + 14.5330 SiO2 + 17.8560 H2O
+        log_k           -42.4791
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Clinoptilolite-NH4
+#	Enthalpy of formation:	0 kcal/mol
+
+Clinoptilolite-Na
+        Na3.467Al3.45Fe.017Si14.533O36:10.922H2O +13.8680 H+  =  + 0.0170 Fe+++ + 3.4500 Al+++ + 3.4670 Na+ + 14.5330 SiO2 + 17.8560 H2O
+        log_k           -7.1363
+	-delta_H	2.32824	kJ/mol	# Calculated enthalpy of reaction	Clinoptilolite-Na
+#	Enthalpy of formation:	-4912.36 kcal/mol
+        -analytic -3.4572e+001 6.8377e-002 5.1962e+004 -3.3426e+001 -7.5586e+006
+#       -Range:  0-300
+
+Clinoptilolite-Sr
+        Sr1.7335Al3.45Fe.017Si14.533O36:10.922H2O +13.8680 H+  =  + 0.0170 Fe+++ + 1.7335 Sr++ + 3.4500 Al+++ + 14.5330 SiO2 + 17.8560 H2O
+        log_k           -7.1491
+	-delta_H	-66.2129	kJ/mol	# Calculated enthalpy of reaction	Clinoptilolite-Sr
+#	Enthalpy of formation:	-4925.1 kcal/mol
+        -analytic 3.2274e+001 6.7050e-002 5.0880e+004 -5.9597e+001 -7.3876e+006
+#       -Range:  0-300
+
+Clinoptilolite-dehy
+#        Sr.036Mg.124Ca.761Mn.002Ba.062K.543Na.954Al3.45F +13.8680 H+  =  + 0.0020 Mn++ + 0.0170 Fe+++ + 0.0360 Sr++ + 0.0620 Ba++ + 0.1240 Mg++ + 0.5430 K+ + 0.7610 Ca++ + 0.9540 Na+ + 3.4500 Al+++ + 6.9340 H2O 14.5330 SiO2
+        Sr.036Mg.124Ca.761Mn.002Ba.062K.543Na.954Al3.45Fe.017Si14.533O36 +13.8680 H+  =  + 0.0020 Mn++ + 0.0170 Fe+++ + 0.0360 Sr++ + 0.0620 Ba++ + 0.1240 Mg++ + 0.5430 K+ + 0.7610 Ca++ + 0.9540 Na+ + 3.4500 Al+++ + 6.9340 H2O + 14.5330 SiO2 
+        log_k           25.8490
+	-delta_H	-276.592	kJ/mol	# Calculated enthalpy of reaction	Clinoptilolite-dehy
+#	Enthalpy of formation:	-17210.2 kJ/mol
+        -analytic -2.0505e+002 6.0155e-002 8.2682e+004 1.5333e+001 -9.1369e+006
+#       -Range:  0-300
+
+Clinoptilolite-dehy-Ca
+        Ca1.7335Al3.45Fe.017Si14.533O36 +13.8680 H+  =  + 0.0170 Fe+++ + 1.7335 Ca++ + 3.4500 Al+++ + 6.9340 H2O + 14.5330 SiO2
+        log_k           28.6255
+	-delta_H	-329.278	kJ/mol	# Calculated enthalpy of reaction	Clinoptilolite-dehy-Ca
+#	Enthalpy of formation:	-4112.83 kcal/mol
+        -analytic -1.2948e+002 6.5698e-002 8.0229e+004 -1.2812e+001 -8.8320e+006
+#       -Range:  0-300
+
+Clinoptilolite-dehy-Cs
+        Cs3.467Al3.45Fe.017Si14.533O36 +13.8680 H+  =  + 0.0170 Fe+++ + 3.4500 Al+++ + 3.4670 Cs+ + 6.9340 H2O + 14.5330 SiO2
+        log_k           22.5771
+	-delta_H	-164.837	kJ/mol	# Calculated enthalpy of reaction	Clinoptilolite-dehy-Cs
+#	Enthalpy of formation:	-4140.93 kcal/mol
+        -analytic -1.2852e+002 7.9047e-002 7.7262e+004 -1.0422e+001 -9.4504e+006
+#       -Range:  0-300
+
+Clinoptilolite-dehy-K
+        K3.467Al3.45Fe.017Si14.533O36 +13.8680 H+  =  + 0.0170 Fe+++ + 3.4500 Al+++ + 3.4670 K+ + 6.9340 H2O + 14.5330 SiO2
+        log_k           24.6865
+	-delta_H	-191.289	kJ/mol	# Calculated enthalpy of reaction	Clinoptilolite-dehy-K
+#	Enthalpy of formation:	-4129.76 kcal/mol
+        -analytic -1.2241e+002 7.4761e-002 7.6067e+004 -1.1315e+001 -9.1389e+006
+#       -Range:  0-300
+
+Clinoptilolite-dehy-NH4
+        (NH4)3.467Al3.45Fe.017Si14.533O36 +10.4010 H+  =  + 0.0170 Fe+++ + 3.4500 Al+++ + 3.4670 NH3 + 6.9340 H2O + 14.5330 SiO2
+        log_k           -6.8441
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Clinoptilolite-dehy-NH4
+#	Enthalpy of formation:	0 kcal/mol
+
+Clinoptilolite-dehy-Na
+        Na3.467Al3.45Fe.017Si14.533O36 +13.8680 H+  =  + 0.0170 Fe+++ + 3.4500 Al+++ + 3.4670 Na+ + 6.9340 H2O + 14.5330 SiO2
+        log_k           28.4987
+	-delta_H	-253.798	kJ/mol	# Calculated enthalpy of reaction	Clinoptilolite-dehy-Na
+#	Enthalpy of formation:	-4104.98 kcal/mol
+        -analytic -1.4386e+002 7.6846e-002 7.8723e+004 -5.9741e+000 -8.9159e+006
+#       -Range:  0-300
+
+Clinoptilolite-dehy-Sr
+        Sr1.7335Al3.45Fe.017Si14.533O36 +13.8680 H+  =  + 0.0170 Fe+++ + 1.7335 Sr++ + 3.4500 Al+++ + 6.9340 H2O + 14.5330 SiO2
+        log_k           28.4859
+	-delta_H	-321.553	kJ/mol	# Calculated enthalpy of reaction	Clinoptilolite-dehy-Sr
+#	Enthalpy of formation:	-4117.92 kcal/mol
+        -analytic -1.8410e+002 6.0457e-002 8.3626e+004 6.4304e+000 -9.0962e+006
+#       -Range:  0-300
+
+Clinoptilolite-hy-Ca
+#        Ca1.7335Al3.45Fe.017Si14.533036 +13.8680 H+  =  + 0.0170 Fe+++ + 1.7335 Ca++ + 3.4500 Al+++ + 14.5330 SiO2 + 18.5790 H2O
+        Ca1.7335Al3.45Fe.017Si14.533O36:11.645H2O +13.8680 H+  =  + 0.0170 Fe+++ + 1.7335 Ca++ + 3.4500 Al+++ + 14.5330 SiO2 + 18.5790 H2O 
+        log_k           -7.0108
+	-delta_H	-65.4496	kJ/mol	# Calculated enthalpy of reaction	Clinoptilolite-hy-Ca
+#	Enthalpy of formation:	-4971.44 kcal/mol
+        -analytic 8.6833e+001 7.1520e-002 4.6854e+004 -7.8023e+001 -7.0900e+006
+#       -Range:  0-300
+
+Clinoptilolite-hy-Cs
+#        Cs3.467Al3.45Fe.017Si14.533036 +13.8680 H+  =  + 0.0170 Fe+++ + 3.4500 Al+++ + 3.4670 Cs+ + 13.1640 H2O + 14.5330 SiO2
+        Cs3.467Al3.45Fe.017Si14.533O36:6.23H2O +13.8680 H+  =  + 0.0170 Fe+++ + 3.4500 Al+++ + 3.4670 Cs+ + 13.1640 H2O + 14.5330 SiO2 
+        log_k           -13.0621
+	-delta_H	44.6397	kJ/mol	# Calculated enthalpy of reaction	Clinoptilolite-hy-Cs
+#	Enthalpy of formation:	-4616.61 kcal/mol
+        -analytic -2.3362e+001 7.4922e-002 5.4544e+004 -4.1092e+001 -8.3387e+006
+#       -Range:  0-300
+
+Clinoptilolite-hy-K
+#        K3.467Al3.45Fe.017Si14.533036 +13.8680 H+  =  + 0.0170 Fe+++ + 3.4500 Al+++ + 3.4670 K+ + 14.4330 H2O + 14.5330 SiO2
+        K3.467Al3.45Fe.017Si14.533O36:7.499H2O +13.8680 H+  =  + 0.0170 Fe+++ + 3.4500 Al+++ + 3.4670 K+ + 14.4330 H2O + 14.5330 SiO2 
+        log_k           -10.9523
+	-delta_H	29.5879	kJ/mol	# Calculated enthalpy of reaction	Clinoptilolite-hy-K
+#	Enthalpy of formation:	-4694.86 kcal/mol
+        -analytic 1.6223e+001 7.3919e-002 5.0447e+004 -5.2790e+001 -7.8484e+006
+#       -Range:  0-300
+
+Clinoptilolite-hy-Na
+#        Na3.467Al3.45Fe.017Si14.533036 +13.8680 H+  =  + 0.0170 Fe+++ + 3.4500 Al+++ + 3.4670 Na+ + 14.5330 SiO2 + 17.8110 H2O
+        Na3.467Al3.45Fe.017Si14.533O36:10.877H2O +13.8680 H+  =  + 0.0170 Fe+++ + 3.4500 Al+++ + 3.4670 Na+ + 14.5330 SiO2 + 17.8110 H2O 
+        log_k           -7.1384
+	-delta_H	1.88166	kJ/mol	# Calculated enthalpy of reaction	Clinoptilolite-hy-Na
+#	Enthalpy of formation:	-4909.18 kcal/mol
+        -analytic -8.4189e+000 7.2018e-002 5.0501e+004 -4.2851e+001 -7.4714e+006
+#       -Range:  0-300
+
+Clinoptilolite-hy-Sr
+#        Sr1.7335Al3.45Fe.017Si14.533036 +13.8680 H+  =  + 0.0170 Fe+++ + 1.7335 Sr++ + 3.4500 Al+++ + 14.5330 SiO2 + 20.8270 H2O
+        Sr1.7335Al3.45Fe.017Si14.533O36:13.893H2O +13.8680 H+  =  + 0.0170 Fe+++ + 1.7335 Sr++ + 3.4500 Al+++ + 14.5330 SiO2 + 20.8270 H2O 
+        log_k           -7.1498
+	-delta_H	-31.6858	kJ/mol	# Calculated enthalpy of reaction	Clinoptilolite-hy-Sr
+#	Enthalpy of formation:	-5136.33 kcal/mol
+        -analytic 1.0742e-001 5.9065e-002 4.9985e+004 -4.4648e+001 -7.3382e+006
+#       -Range:  0-300
+
+Clinozoisite
+        Ca2Al3Si3O12(OH) +13.0000 H+  =  + 2.0000 Ca++ + 3.0000 Al+++ + 3.0000 SiO2 + 7.0000 H2O
+        log_k           43.2569
+	-delta_H	-457.755	kJ/mol	# Calculated enthalpy of reaction	Clinozoisite
+#	Enthalpy of formation:	-1643.78 kcal/mol
+        -analytic -2.8690e+001 -3.7056e-002 2.2770e+004 3.7880e+000 -2.5834e+005
+#       -Range:  0-300
+
+Co
+       Co +2.0000 H+ +0.5000 O2  =  + 1.0000 Co++ + 1.0000 H2O
+        log_k           52.5307
+	-delta_H	-337.929	kJ/mol	# Calculated enthalpy of reaction	Co
+#	Enthalpy of formation:	0 kJ/mol
+        -analytic -6.2703e+001 -2.0172e-002 1.8888e+004 2.3391e+001 2.9474e+002
+#       -Range:  0-300
+
+Co(NO3)2
+       Co(NO3)2  =  + 1.0000 Co++ + 2.0000 NO3-
+        log_k           8.0000
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Co(NO3)2
+#	Enthalpy of formation:	0 kcal/mol
+
+Co(OH)2
+       Co(OH)2 +2.0000 H+  =  + 1.0000 Co++ + 2.0000 H2O
+        log_k           12.3000
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Co(OH)2
+#	Enthalpy of formation:	0 kcal/mol
+
+Co2SiO4
+       Co2SiO4 +4.0000 H+  =  + 1.0000 SiO2 + 2.0000 Co++ + 2.0000 H2O
+        log_k           6.6808
+	-delta_H	-88.6924	kJ/mol	# Calculated enthalpy of reaction	Co2SiO4
+#	Enthalpy of formation:	-353.011 kcal/mol
+        -analytic -3.9978e+000 -3.7985e-003 5.1554e+003 -1.5033e+000 -1.6100e+005
+#       -Range:  0-300
+
+Co3(AsO4)2
+       Co3(AsO4)2 +4.0000 H+  =  + 2.0000 H2AsO4- + 3.0000 Co++
+        log_k           8.5318
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Co3(AsO4)2
+#	Enthalpy of formation:	0 kcal/mol
+
+Co3(PO4)2
+       Co3(PO4)2 +2.0000 H+  =  + 2.0000 HPO4-- + 3.0000 Co++
+        log_k           -10.0123
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Co3(PO4)2
+#	Enthalpy of formation:	0 kcal/mol
+
+CoCl2
+       CoCl2  =  + 1.0000 Co++ + 2.0000 Cl-
+        log_k           8.2641
+	-delta_H	-79.5949	kJ/mol	# Calculated enthalpy of reaction	CoCl2
+#	Enthalpy of formation:	-312.722 kJ/mol
+        -analytic -2.2386e+002 -8.0936e-002 8.8631e+003 9.1528e+001 1.3837e+002
+#       -Range:  0-300
+
+CoCl2:2H2O
+       CoCl2:2H2O  =  + 1.0000 Co++ + 2.0000 Cl- + 2.0000 H2O
+        log_k           4.6661
+	-delta_H	-40.7876	kJ/mol	# Calculated enthalpy of reaction	CoCl2:2H2O
+#	Enthalpy of formation:	-923.206 kJ/mol
+        -analytic -5.6411e+001 -2.3390e-002 3.0519e+003 2.3361e+001 5.1845e+001
+#       -Range:  0-200
+
+CoCl2:6H2O
+       CoCl2:6H2O  =  + 1.0000 Co++ + 2.0000 Cl- + 6.0000 H2O
+        log_k           2.6033
+	-delta_H	8.32709	kJ/mol	# Calculated enthalpy of reaction	CoCl2:6H2O
+#	Enthalpy of formation:	-2115.67 kJ/mol
+        -analytic -1.5066e+002 -2.2132e-002 5.0591e+003 5.7743e+001 8.5962e+001
+#       -Range:  0-200
+
+CoF2
+       CoF2  =  + 1.0000 Co++ + 2.0000 F-
+        log_k           -5.1343
+	-delta_H	-36.6708	kJ/mol	# Calculated enthalpy of reaction	CoF2
+#	Enthalpy of formation:	-692.182 kJ/mol
+        -analytic -2.5667e+002 -8.4071e-002 7.6256e+003 1.0143e+002 1.1907e+002
+#       -Range:  0-300
+
+CoF3
+       CoF3  =  + 1.0000 Co+++ + 3.0000 F-
+        log_k           -4.9558
+	-delta_H	-103.136	kJ/mol	# Calculated enthalpy of reaction	CoF3
+#	Enthalpy of formation:	-193.8 kcal/mol
+        -analytic -3.7854e+002 -1.2911e-001 1.3215e+004 1.4859e+002 2.0632e+002
+#       -Range:  0-300
+
+CoFe2O4
+       CoFe2O4 +8.0000 H+  =  + 1.0000 Co++ + 2.0000 Fe+++ + 4.0000 H2O
+        log_k           0.8729
+	-delta_H	-160.674	kJ/mol	# Calculated enthalpy of reaction	CoFe2O4
+#	Enthalpy of formation:	-272.466 kcal/mol
+        -analytic -3.0149e+002 -7.9159e-002 1.5683e+004 1.1046e+002 2.4480e+002
+#       -Range:  0-300
+
+CoHPO4
+       CoHPO4  =  + 1.0000 Co++ + 1.0000 HPO4--
+        log_k           -6.7223
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	CoHPO4
+#	Enthalpy of formation:	0 kcal/mol
+
+CoO
+       CoO +2.0000 H+  =  + 1.0000 Co++ + 1.0000 H2O
+        log_k           13.5553
+	-delta_H	-106.05	kJ/mol	# Calculated enthalpy of reaction	CoO
+#	Enthalpy of formation:	-237.946 kJ/mol
+        -analytic -8.4424e+001 -1.9457e-002 7.8616e+003 3.1281e+001 1.2270e+002
+#       -Range:  0-300
+
+CoS
+       CoS +1.0000 H+  =  + 1.0000 Co++ + 1.0000 HS-
+        log_k           -7.3740
+	-delta_H	10.1755	kJ/mol	# Calculated enthalpy of reaction	CoS
+#	Enthalpy of formation:	-20.182 kcal/mol
+        -analytic -1.5128e+002 -4.8484e-002 2.9553e+003 5.9983e+001 4.6158e+001
+#       -Range:  0-300
+
+CoSO4
+       CoSO4  =  + 1.0000 Co++ + 1.0000 SO4--
+        log_k           2.8996
+	-delta_H	-79.7952	kJ/mol	# Calculated enthalpy of reaction	CoSO4
+#	Enthalpy of formation:	-887.964 kJ/mol
+        -analytic -1.9907e+002 -7.7890e-002 7.7193e+003 8.0525e+001 1.2051e+002
+#       -Range:  0-300
+
+CoSO4.3Co(OH)2
+       CoSO4(Co(OH)2)3 +6.0000 H+  =  + 1.0000 SO4-- + 4.0000 Co++ + 6.0000 H2O
+        log_k           33.2193
+	-delta_H	-379.41	kJ/mol	# Calculated enthalpy of reaction	CoSO4.3Co(OH)2
+#	Enthalpy of formation:	-2477.85 kJ/mol
+        -analytic -2.2830e+002 -4.0197e-002 2.5937e+004 7.5367e+001 4.4053e+002
+#       -Range:  0-200
+
+CoSO4:6H2O
+       CoSO4:6H2O  =  + 1.0000 Co++ + 1.0000 SO4-- + 6.0000 H2O
+        log_k           -2.3512
+	-delta_H	1.08483	kJ/mol	# Calculated enthalpy of reaction	CoSO4:6H2O
+#	Enthalpy of formation:	-2683.87 kJ/mol
+        -analytic -2.5469e+002 -7.3092e-002 6.6767e+003 1.0172e+002 1.0426e+002
+#       -Range:  0-300
+
+CoSO4:H2O
+       CoSO4:H2O  =  + 1.0000 Co++ + 1.0000 H2O + 1.0000 SO4--
+        log_k           -1.2111
+	-delta_H	-52.6556	kJ/mol	# Calculated enthalpy of reaction	CoSO4:H2O
+#	Enthalpy of formation:	-287.032 kcal/mol
+        -analytic -1.0570e+001 -1.6196e-002 1.7180e+003 3.4000e+000 2.9178e+001
+#       -Range:  0-200
+
+CoSeO3
+       CoSeO3  =  + 1.0000 Co++ + 1.0000 SeO3--
+        log_k           -7.0800
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	CoSeO3
+#	Enthalpy of formation:	0 kcal/mol
+
+CoWO4
+       CoWO4  =  + 1.0000 Co++ + 1.0000 WO4--
+        log_k           -12.2779
+	-delta_H	13.6231	kJ/mol	# Calculated enthalpy of reaction	CoWO4
+#	Enthalpy of formation:	-274.256 kcal/mol
+        -analytic -3.7731e+001 -2.4719e-002 -1.0347e+003 1.4663e+001 -1.7558e+001
+#       -Range:  0-200
+
+Coesite
+        SiO2  =  + 1.0000 SiO2
+        log_k           -3.1893
+	-delta_H	28.6144	kJ/mol	# Calculated enthalpy of reaction	Coesite
+#	Enthalpy of formation:	-216.614 kcal/mol
+        -analytic -9.7312e+000 9.1773e-003 4.2143e+003 -7.8065e-001 -7.4905e+005
+#       -Range:  0-300
+
+Coffinite
+        USiO4 +4.0000 H+  =  + 1.0000 SiO2 + 1.0000 U++++ + 2.0000 H2O
+        log_k           -8.0530
+	-delta_H	-49.2493	kJ/mol	# Calculated enthalpy of reaction	Coffinite
+#	Enthalpy of formation:	-1991.33 kJ/mol
+        -analytic 2.3126e+002 6.2389e-002 -4.6189e+003 -9.7976e+001 -7.8517e+001
+#       -Range:  0-200
+
+Colemanite
+        Ca2B6O11:5H2O +4.0000 H+ +2.0000 H2O  =  + 2.0000 Ca++ + 6.0000 B(OH)3
+        log_k           21.5148
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Colemanite
+#	Enthalpy of formation:	0 kcal/mol
+
+Cordierite_anhyd
+        Mg2Al4Si5O18 +16.0000 H+  =  + 2.0000 Mg++ + 4.0000 Al+++ + 5.0000 SiO2 + 8.0000 H2O
+        log_k           52.3035
+	-delta_H	-626.219	kJ/mol	# Calculated enthalpy of reaction	Cordierite_anhyd
+#	Enthalpy of formation:	-2183.2 kcal/mol
+        -analytic 2.6562e+000 -2.3801e-002 3.5192e+004 -1.9911e+001 -1.0894e+006
+#       -Range:  0-300
+
+Cordierite_hydr
+        Mg2Al4Si5O18:H2O +16.0000 H+  =  + 2.0000 Mg++ + 4.0000 Al+++ + 5.0000 SiO2 + 9.0000 H2O
+        log_k           49.8235
+	-delta_H	-608.814	kJ/mol	# Calculated enthalpy of reaction	Cordierite_hydr
+#	Enthalpy of formation:	-2255.68 kcal/mol
+        -analytic -1.2985e+002 -4.1335e-002 4.1566e+004 2.7892e+001 -1.4819e+006
+#       -Range:  0-300
+
+Corkite
+        PbFe3(PO4)(SO4)(OH)6 +7.0000 H+  =  + 1.0000 HPO4-- + 1.0000 Pb++ + 1.0000 SO4-- + 3.0000 Fe+++ + 6.0000 H2O
+        log_k           -9.7951
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Corkite
+#	Enthalpy of formation:	0 kcal/mol
+
+Corundum
+        Al2O3 +6.0000 H+  =  + 2.0000 Al+++ + 3.0000 H2O
+        log_k           18.3121
+	-delta_H	-258.626	kJ/mol	# Calculated enthalpy of reaction	Corundum
+#	Enthalpy of formation:	-400.5 kcal/mol
+        -analytic -1.4278e+002 -7.8519e-002 1.3776e+004 5.5881e+001 2.1501e+002
+#       -Range:  0-300
+
+Cotunnite
+        PbCl2  =  + 1.0000 Pb++ + 2.0000 Cl-
+        log_k           -4.8406
+	-delta_H	26.1441	kJ/mol	# Calculated enthalpy of reaction	Cotunnite
+#	Enthalpy of formation:	-359.383 kJ/mol
+        -analytic 1.9624e+001 -1.9161e-002 -3.4686e+003 -2.8806e+000 -5.8909e+001
+#       -Range:  0-200
+
+Covellite
+        CuS +1.0000 H+  =  + 1.0000 Cu++ + 1.0000 HS-
+        log_k           -22.8310
+	-delta_H	101.88	kJ/mol	# Calculated enthalpy of reaction	Covellite
+#	Enthalpy of formation:	-12.5 kcal/mol
+        -analytic -1.6068e+002 -4.9040e-002 -1.4234e+003 6.3536e+001 -2.2164e+001
+#       -Range:  0-300
+
+Cr
+       Cr +3.0000 H+ +0.7500 O2  =  + 1.0000 Cr+++ + 1.5000 H2O
+        log_k           98.6784
+	-delta_H	-658.145	kJ/mol	# Calculated enthalpy of reaction	Cr
+#	Enthalpy of formation:	0 kJ/mol
+        -analytic -2.2488e+001 -5.5886e-003 3.4288e+004 3.1585e+000 5.3503e+002
+#       -Range:  0-300
+
+CrCl3
+       CrCl3  =  + 1.0000 Cr+++ + 3.0000 Cl-
+        log_k           17.9728
+	-delta_H	-183.227	kJ/mol	# Calculated enthalpy of reaction	CrCl3
+#	Enthalpy of formation:	-556.5 kJ/mol
+        -analytic -2.6348e+002 -9.5339e-002 1.4785e+004 1.0517e+002 2.3079e+002
+#       -Range:  0-300
+
+CrF3
+       CrF3  =  + 1.0000 Cr+++ + 3.0000 F-
+        log_k           -8.5713
+	-delta_H	-85.5293	kJ/mol	# Calculated enthalpy of reaction	CrF3
+#	Enthalpy of formation:	-277.008 kcal/mol
+        -analytic -3.2175e+002 -1.0279e-001 1.1394e+004 1.2348e+002 1.7789e+002
+#       -Range:  0-300
+
+CrF4
+       CrF4 +2.0000 H2O  =  + 0.5000 Cr++ + 0.5000 CrO4-- + 4.0000 F- + 4.0000 H+
+        log_k           -12.3132
+	-delta_H	-35.2125	kJ/mol	# Calculated enthalpy of reaction	CrF4
+#	Enthalpy of formation:	-298 kcal/mol
+        -analytic 4.3136e+001 -4.3783e-002 -3.6809e+003 -1.2153e+001 -6.2521e+001
+#       -Range:  0-200
+
+CrI3
+       CrI3  =  + 1.0000 Cr+++ + 3.0000 I-
+        log_k           25.6112
+	-delta_H	-204.179	kJ/mol	# Calculated enthalpy of reaction	CrI3
+#	Enthalpy of formation:	-49 kcal/mol
+        -analytic 4.9232e+000 -2.5164e-002 8.4026e+003 0.0000e+000 0.0000e+000
+#       -Range:  0-200
+
+CrO2
+       CrO2  =  + 0.5000 Cr++ + 0.5000 CrO4--
+        log_k           -19.1332
+	-delta_H	85.9812	kJ/mol	# Calculated enthalpy of reaction	CrO2
+#	Enthalpy of formation:	-143 kcal/mol
+        -analytic 2.7763e+000 -7.7698e-003 -5.2893e+003 -7.4970e-001 -8.9821e+001
+#       -Range:  0-200
+
+CrO3
+       CrO3 +1.0000 H2O  =  + 1.0000 CrO4-- + 2.0000 H+
+        log_k           -3.5221
+	-delta_H	-5.78647	kJ/mol	# Calculated enthalpy of reaction	CrO3
+#	Enthalpy of formation:	-140.9 kcal/mol
+        -analytic -1.3262e+002 -6.1411e-002 2.2083e+003 5.6564e+001 3.4497e+001
+#       -Range:  0-300
+
+CrS
+       CrS +1.0000 H+  =  + 1.0000 Cr++ + 1.0000 HS-
+        log_k           -0.6304
+	-delta_H	-26.15	kJ/mol	# Calculated enthalpy of reaction	CrS
+#	Enthalpy of formation:	-31.9 kcal/mol
+        -analytic -1.1134e+002 -3.5954e-002 3.8744e+003 4.3815e+001 6.0490e+001
+#       -Range:  0-300
+
+Cristobalite(alpha)
+        SiO2  =  + 1.0000 SiO2
+        log_k           -3.4488
+	-delta_H	29.2043	kJ/mol	# Calculated enthalpy of reaction	Cristobalite(alpha)
+#	Enthalpy of formation:	-216.755 kcal/mol
+        -analytic -1.1936e+001 9.0520e-003 4.3701e+003 -1.1464e-001 -7.6568e+005
+#       -Range:  0-300
+
+Cristobalite(beta)
+        SiO2  =  + 1.0000 SiO2
+        log_k           -3.0053
+	-delta_H	24.6856	kJ/mol	# Calculated enthalpy of reaction	Cristobalite(beta)
+#	Enthalpy of formation:	-215.675 kcal/mol
+        -analytic -4.7414e+000 9.7567e-003 3.8831e+003 -2.5830e+000 -6.9636e+005
+#       -Range:  0-300
+
+Crocoite
+        PbCrO4  =  + 1.0000 CrO4-- + 1.0000 Pb++
+        log_k           -12.7177
+	-delta_H	48.6181	kJ/mol	# Calculated enthalpy of reaction	Crocoite
+#	Enthalpy of formation:	-222 kcal/mol
+        -analytic 3.0842e+001 -1.4430e-002 -5.0292e+003 -9.0525e+000 -8.5414e+001
+#       -Range:  0-200
+
+Cronstedtite-7A
+        Fe2Fe2SiO5(OH)4 +10.0000 H+  =  + 1.0000 SiO2 + 2.0000 Fe++ + 2.0000 Fe+++ + 7.0000 H2O
+        log_k           16.2603
+	-delta_H	-244.266	kJ/mol	# Calculated enthalpy of reaction	Cronstedtite-7A
+#	Enthalpy of formation:	-697.413 kcal/mol
+        -analytic -2.3783e+002 -7.1026e-002 1.7752e+004 8.7147e+001 2.7707e+002
+#       -Range:  0-300
+
+Cs
+       Cs +1.0000 H+ +0.2500 O2  =  + 0.5000 H2O + 1.0000 Cs+
+        log_k           72.5987
+	-delta_H	-397.913	kJ/mol	# Calculated enthalpy of reaction	Cs
+#	Enthalpy of formation:	0 kJ/mol
+        -analytic -1.2875e+001 -7.3845e-003 2.1019e+004 6.9347e+000 3.2799e+002
+#       -Range:  0-300
+
+Cs2NaAmCl6
+       Cs2NaAmCl6  =  + 1.0000 Am+++ + 1.0000 Na+ + 2.0000 Cs+ + 6.0000 Cl-
+        log_k           11.7089
+	-delta_H	-59.7323	kJ/mol	# Calculated enthalpy of reaction	Cs2NaAmCl6
+#	Enthalpy of formation:	-2315.8 kJ/mol
+        -analytic 5.1683e+001 -5.0340e-002 -2.3205e+003 -6.9536e+000 -3.9422e+001
+#       -Range:  0-200
+
+Cs2U2O7
+       Cs2U2O7 +6.0000 H+  =  + 2.0000 Cs+ + 2.0000 UO2++ + 3.0000 H2O
+        log_k           31.0263
+	-delta_H	-191.57	kJ/mol	# Calculated enthalpy of reaction	Cs2U2O7
+#	Enthalpy of formation:	-3220 kJ/mol
+        -analytic -5.1436e+001 -7.4096e-003 1.2524e+004 1.7827e+001 -1.2899e+005
+#       -Range:  0-300
+
+Cs2U4O12
+       Cs2U4O12 +8.0000 H+  =  + 2.0000 Cs+ + 2.0000 UO2+ + 2.0000 UO2++ + 4.0000 H2O
+        log_k           18.9460
+	-delta_H	-175.862	kJ/mol	# Calculated enthalpy of reaction	Cs2U4O12
+#	Enthalpy of formation:	-5571.8 kJ/mol
+        -analytic -3.3411e+001 3.6196e-003 1.0508e+004 6.5823e+000 -2.3403e+004
+#       -Range:  0-300
+
+Cs2UO4
+       Cs2UO4 +4.0000 H+  =  + 1.0000 UO2++ + 2.0000 Cs+ + 2.0000 H2O
+        log_k           35.8930
+	-delta_H	-178.731	kJ/mol	# Calculated enthalpy of reaction	Cs2UO4
+#	Enthalpy of formation:	-1928 kJ/mol
+        -analytic -3.0950e+001 -3.5650e-003 1.0690e+004 1.2949e+001 1.6682e+002
+#       -Range:  0-300
+
+Cu
+       Cu +2.0000 H+ +0.5000 O2  =  + 1.0000 Cu++ + 1.0000 H2O
+        log_k           31.5118
+	-delta_H	-214.083	kJ/mol	# Calculated enthalpy of reaction	Cu
+#	Enthalpy of formation:	0 kcal/mol
+        -analytic -7.0719e+001 -2.0300e-002 1.2802e+004 2.6401e+001 1.9979e+002
+#       -Range:  0-300
+
+Cu3(PO4)2
+       Cu3(PO4)2 +2.0000 H+  =  + 2.0000 HPO4-- + 3.0000 Cu++
+        log_k           -12.2247
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Cu3(PO4)2
+#	Enthalpy of formation:	0 kcal/mol
+
+Cu3(PO4)2:3H2O
+       Cu3(PO4)2:3H2O +2.0000 H+  =  + 2.0000 HPO4-- + 3.0000 Cu++ + 3.0000 H2O
+        log_k           -10.4763
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Cu3(PO4)2:3H2O
+#	Enthalpy of formation:	0 kcal/mol
+
+CuCl2
+       CuCl2  =  + 1.0000 Cu++ + 2.0000 Cl-
+        log_k           3.7308
+	-delta_H	-48.5965	kJ/mol	# Calculated enthalpy of reaction	CuCl2
+#	Enthalpy of formation:	-219.874 kJ/mol
+        -analytic -1.7803e+001 -2.4432e-002 1.5729e+003 9.5104e+000 2.6716e+001
+#       -Range:  0-200
+
+CuCr2O4
+       CuCr2O4 +8.0000 H+  =  + 1.0000 Cu++ + 2.0000 Cr+++ + 4.0000 H2O
+        log_k           16.2174
+	-delta_H	-268.768	kJ/mol	# Calculated enthalpy of reaction	CuCr2O4
+#	Enthalpy of formation:	-307.331 kcal/mol
+        -analytic -1.8199e+002 -1.0254e-002 2.0123e+004 5.4062e+001 3.4178e+002
+#       -Range:  0-200
+
+CuF
+       CuF  =  + 1.0000 Cu+ + 1.0000 F-
+        log_k           7.0800
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	CuF
+#	Enthalpy of formation:	0 kcal/mol
+
+CuF2
+       CuF2  =  + 1.0000 Cu++ + 2.0000 F-
+        log_k           -0.6200
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	CuF2
+#	Enthalpy of formation:	0 kcal/mol
+
+CuF2:2H2O
+       CuF2:2H2O  =  + 1.0000 Cu++ + 2.0000 F- + 2.0000 H2O
+        log_k           -4.5500
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	CuF2:2H2O
+#	Enthalpy of formation:	0 kcal/mol
+
+CuSeO3
+       CuSeO3  =  + 1.0000 Cu++ + 1.0000 SeO3--
+        log_k           -7.6767
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	CuSeO3
+#	Enthalpy of formation:	0 kcal/mol
+
+Cuprite
+        Cu2O +2.0000 H+  =  + 1.0000 H2O + 2.0000 Cu+
+        log_k           -1.9031
+	-delta_H	28.355	kJ/mol	# Calculated enthalpy of reaction	Cuprite
+#	Enthalpy of formation:	-40.83 kcal/mol
+        -analytic -8.6240e+001 -1.1445e-002 1.7851e+003 3.3041e+001 2.7880e+001
+#       -Range:  0-300
+
+Daphnite-14A
+        Fe5AlAlSi3O10(OH)8 +16.0000 H+  =  + 2.0000 Al+++ + 3.0000 SiO2 + 5.0000 Fe++ + 12.0000 H2O
+        log_k           52.2821
+	-delta_H	-517.561	kJ/mol	# Calculated enthalpy of reaction	Daphnite-14A
+#	Enthalpy of formation:	-1693.04 kcal/mol
+        -analytic -1.5261e+002 -6.1392e-002 2.8283e+004 5.1788e+001 4.4137e+002
+#       -Range:  0-300
+
+Daphnite-7A
+        Fe5AlAlSi3O10(OH)8 +16.0000 H+  =  + 2.0000 Al+++ + 3.0000 SiO2 + 5.0000 Fe++ + 12.0000 H2O
+        log_k           55.6554
+	-delta_H	-532.326	kJ/mol	# Calculated enthalpy of reaction	Daphnite-7A
+#	Enthalpy of formation:	-1689.51 kcal/mol
+        -analytic -1.6430e+002 -6.3160e-002 2.9499e+004 5.6442e+001 4.6035e+002
+#       -Range:  0-300
+
+Dawsonite
+        NaAlCO3(OH)2 +3.0000 H+  =  + 1.0000 Al+++ + 1.0000 HCO3- + 1.0000 Na+ + 2.0000 H2O
+        log_k           4.3464
+	-delta_H	-76.3549	kJ/mol	# Calculated enthalpy of reaction	Dawsonite
+#	Enthalpy of formation:	-1963.96 kJ/mol
+        -analytic -1.1393e+002 -2.3487e-002 7.1758e+003 4.0900e+001 1.2189e+002
+#       -Range:  0-200
+
+Delafossite
+        CuFeO2 +4.0000 H+  =  + 1.0000 Cu+ + 1.0000 Fe+++ + 2.0000 H2O
+        log_k           -6.4172
+	-delta_H	-18.6104	kJ/mol	# Calculated enthalpy of reaction	Delafossite
+#	Enthalpy of formation:	-126.904 kcal/mol
+        -analytic -1.5275e+002 -3.5478e-002 5.1404e+003 5.6437e+001 8.0255e+001
+#       -Range:  0-300
+
+Diaspore
+        AlHO2 +3.0000 H+  =  + 1.0000 Al+++ + 2.0000 H2O
+        log_k           7.1603
+	-delta_H	-110.42	kJ/mol	# Calculated enthalpy of reaction	Diaspore
+#	Enthalpy of formation:	-238.924 kcal/mol
+        -analytic -1.2618e+002 -3.1671e-002 8.8737e+003 4.5669e+001 1.3850e+002
+#       -Range:  0-300
+
+Dicalcium_silicate
+        Ca2SiO4 +4.0000 H+  =  + 1.0000 SiO2 + 2.0000 Ca++ + 2.0000 H2O
+        log_k           37.1725
+	-delta_H	-217.642	kJ/mol	# Calculated enthalpy of reaction	Dicalcium_silicate
+#	Enthalpy of formation:	-2317.9 kJ/mol
+        -analytic -5.9723e+001 -1.3682e-002 1.5461e+004 2.1547e+001 -3.7732e+005
+#       -Range:  0-300
+
+Diopside
+        CaMgSi2O6 +4.0000 H+  =  + 1.0000 Ca++ + 1.0000 Mg++ + 2.0000 H2O + 2.0000 SiO2
+        log_k           20.9643
+	-delta_H	-133.775	kJ/mol	# Calculated enthalpy of reaction	Diopside
+#	Enthalpy of formation:	-765.378 kcal/mol
+        -analytic 7.1240e+001 1.5514e-002 8.1437e+003 -3.0672e+001 -5.6880e+005
+#       -Range:  0-300
+
+Dioptase
+        CuSiO2(OH)2 +2.0000 H+  =  + 1.0000 Cu++ + 1.0000 SiO2 + 2.0000 H2O
+        log_k           6.0773
+	-delta_H	-25.2205	kJ/mol	# Calculated enthalpy of reaction	Dioptase
+#	Enthalpy of formation:	-1358.47 kJ/mol
+        -analytic 2.3913e+002 6.2669e-002 -5.4030e+003 -9.4420e+001 -9.1834e+001
+#       -Range:  0-200
+
+Dolomite
+        CaMg(CO3)2 +2.0000 H+  =  + 1.0000 Ca++ + 1.0000 Mg++ + 2.0000 HCO3-
+        log_k           2.5135
+	-delta_H	-59.9651	kJ/mol	# Calculated enthalpy of reaction	Dolomite
+#	Enthalpy of formation:	-556.631 kcal/mol
+        -analytic -3.1782e+002 -9.8179e-002 1.0845e+004 1.2657e+002 1.6932e+002
+#       -Range:  0-300
+
+Dolomite-dis
+        CaMg(CO3)2 +2.0000 H+  =  + 1.0000 Ca++ + 1.0000 Mg++ + 2.0000 HCO3-
+        log_k           4.0579
+	-delta_H	-72.2117	kJ/mol	# Calculated enthalpy of reaction	Dolomite-dis
+#	Enthalpy of formation:	-553.704 kcal/mol
+        -analytic -3.1706e+002 -9.7886e-002 1.1442e+004 1.2604e+002 1.7864e+002
+#       -Range:  0-300
+
+Dolomite-ord
+        CaMg(CO3)2 +2.0000 H+  =  + 1.0000 Ca++ + 1.0000 Mg++ + 2.0000 HCO3-
+        log_k           2.5135
+	-delta_H	-59.9651	kJ/mol	# Calculated enthalpy of reaction	Dolomite-ord
+#	Enthalpy of formation:	-556.631 kcal/mol
+        -analytic -3.1654e+002 -9.7902e-002 1.0805e+004 1.2607e+002 1.6870e+002
+#       -Range:  0-300
+
+Downeyite
+        SeO2 +1.0000 H2O  =  + 1.0000 SeO3-- + 2.0000 H+
+        log_k           -6.7503
+	-delta_H	1.74473	kJ/mol	# Calculated enthalpy of reaction	Downeyite
+#	Enthalpy of formation:	-53.8 kcal/mol
+        -analytic -1.2868e+002 -6.1183e-002 1.5802e+003 5.4490e+001 2.4696e+001
+#       -Range:  0-300
+
+Dy
+       Dy +3.0000 H+ +0.7500 O2  =  + 1.0000 Dy+++ + 1.5000 H2O
+        log_k           180.8306
+	-delta_H	-1116.29	kJ/mol	# Calculated enthalpy of reaction	Dy
+#	Enthalpy of formation:	0 kJ/mol
+        -analytic -6.8317e+001 -2.8321e-002 5.8927e+004 2.4211e+001 9.1953e+002
+#       -Range:  0-300
+
+Dy(OH)3
+       Dy(OH)3 +3.0000 H+  =  + 1.0000 Dy+++ + 3.0000 H2O
+        log_k           15.8852
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Dy(OH)3
+#	Enthalpy of formation:	0 kcal/mol
+
+Dy(OH)3(am)
+       Dy(OH)3 +3.0000 H+  =  + 1.0000 Dy+++ + 3.0000 H2O
+        log_k           17.4852
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Dy(OH)3(am)
+#	Enthalpy of formation:	0 kcal/mol
+
+Dy2(CO3)3
+       Dy2(CO3)3 +3.0000 H+  =  + 2.0000 Dy+++ + 3.0000 HCO3-
+        log_k           -3.0136
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Dy2(CO3)3
+#	Enthalpy of formation:	0 kcal/mol
+
+Dy2O3
+       Dy2O3 +6.0000 H+  =  + 2.0000 Dy+++ + 3.0000 H2O
+        log_k           47.0000
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Dy2O3
+#	Enthalpy of formation:	0 kcal/mol
+
+DyF3:.5H2O
+       DyF3:.5H2O  =  + 0.5000 H2O + 1.0000 Dy+++ + 3.0000 F-
+        log_k           -16.5000
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	DyF3:.5H2O
+#	Enthalpy of formation:	0 kcal/mol
+
+DyPO4:10H2O
+       DyPO4:10H2O +1.0000 H+  =  + 1.0000 Dy+++ + 1.0000 HPO4-- + 10.0000 H2O
+        log_k           -11.9782
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	DyPO4:10H2O
+#	Enthalpy of formation:	0 kcal/mol
+
+Enstatite
+        MgSiO3 +2.0000 H+  =  + 1.0000 H2O + 1.0000 Mg++ + 1.0000 SiO2
+        log_k           11.3269
+	-delta_H	-82.7302	kJ/mol	# Calculated enthalpy of reaction	Enstatite
+#	Enthalpy of formation:	-369.686 kcal/mol
+        -analytic -4.9278e+001 -3.2832e-003 9.5205e+003 1.4437e+001 -5.4324e+005
+#       -Range:  0-300
+
+Epidote
+        Ca2FeAl2Si3O12OH +13.0000 H+  =  + 1.0000 Fe+++ + 2.0000 Al+++ + 2.0000 Ca++ + 3.0000 SiO2 + 7.0000 H2O
+        log_k           32.9296
+	-delta_H	-386.451	kJ/mol	# Calculated enthalpy of reaction	Epidote
+#	Enthalpy of formation:	-1543.99 kcal/mol
+        -analytic -2.6187e+001 -3.6436e-002 1.9351e+004 3.3671e+000 -3.0319e+005
+#       -Range:  0-300
+
+Epidote-ord
+        FeCa2Al2(OH)(SiO4)3 +13.0000 H+  =  + 1.0000 Fe+++ + 2.0000 Al+++ + 2.0000 Ca++ + 3.0000 SiO2 + 7.0000 H2O
+        log_k           32.9296
+	-delta_H	-386.351	kJ/mol	# Calculated enthalpy of reaction	Epidote-ord
+#	Enthalpy of formation:	-1544.02 kcal/mol
+        -analytic 1.9379e+001 -3.2870e-002 1.5692e+004 -1.1901e+001 2.4485e+002
+#       -Range:  0-300
+
+Epsomite
+        MgSO4:7H2O  =  + 1.0000 Mg++ + 1.0000 SO4-- + 7.0000 H2O
+        log_k           -1.9623
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Epsomite
+#	Enthalpy of formation:	0 kcal/mol
+
+Er
+       Er +3.0000 H+ +0.7500 O2  =  + 1.0000 Er+++ + 1.5000 H2O
+        log_k           181.7102
+	-delta_H	-1124.66	kJ/mol	# Calculated enthalpy of reaction	Er
+#	Enthalpy of formation:	0 kJ/mol
+        -analytic -1.4459e+002 -3.8221e-002 6.4073e+004 5.1047e+001 -3.1503e+005
+#       -Range:  0-300
+
+Er(OH)3
+       Er(OH)3 +3.0000 H+  =  + 1.0000 Er+++ + 3.0000 H2O
+        log_k           14.9852
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Er(OH)3
+#	Enthalpy of formation:	0 kcal/mol
+
+Er(OH)3(am)
+       Er(OH)3 +3.0000 H+  =  + 1.0000 Er+++ + 3.0000 H2O
+        log_k           18.9852
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Er(OH)3(am)
+#	Enthalpy of formation:	0 kcal/mol
+
+Er2(CO3)3
+       Er2(CO3)3 +3.0000 H+  =  + 2.0000 Er+++ + 3.0000 HCO3-
+        log_k           -2.6136
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Er2(CO3)3
+#	Enthalpy of formation:	0 kcal/mol
+
+Er2O3
+       Er2O3 +6.0000 H+  =  + 2.0000 Er+++ + 3.0000 H2O
+        log_k           42.1000
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Er2O3
+#	Enthalpy of formation:	0 kcal/mol
+
+ErF3:.5H2O
+       ErF3:.5H2O  =  + 0.5000 H2O + 1.0000 Er+++ + 3.0000 F-
+        log_k           -16.3000
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	ErF3:.5H2O
+#	Enthalpy of formation:	0 kcal/mol
+
+ErPO4:10H2O
+       ErPO4:10H2O +1.0000 H+  =  + 1.0000 Er+++ + 1.0000 HPO4-- + 10.0000 H2O
+        log_k           -11.8782
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	ErPO4:10H2O
+#	Enthalpy of formation:	0 kcal/mol
+
+Erythrite
+        Co3(AsO4)2:8H2O +4.0000 H+  =  + 2.0000 H2AsO4- + 3.0000 Co++ + 8.0000 H2O
+        log_k           6.3930
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Erythrite
+#	Enthalpy of formation:	0 kcal/mol
+
+Eskolaite
+        Cr2O3 +2.0000 H2O +1.5000 O2  =  + 2.0000 CrO4-- + 4.0000 H+
+        log_k           -9.1306
+	-delta_H	-32.6877	kJ/mol	# Calculated enthalpy of reaction	Eskolaite
+#	Enthalpy of formation:	-1139.74 kJ/mol
+        -analytic -2.0411e+002 -1.2809e-001 2.2197e+003 9.1186e+001 3.4697e+001
+#       -Range:  0-300
+
+Ettringite
+        Ca6Al2(SO4)3(OH)12:26H2O +12.0000 H+  =  + 2.0000 Al+++ + 3.0000 SO4-- + 6.0000 Ca++ + 38.0000 H2O
+        log_k           62.5362
+	-delta_H	-382.451	kJ/mol	# Calculated enthalpy of reaction	Ettringite
+#	Enthalpy of formation:	-4193 kcal/mol
+        -analytic -1.0576e+003 -1.1585e-001 5.9580e+004 3.8585e+002 1.0121e+003
+#       -Range:  0-200
+
+Eu
+       Eu +3.0000 H+ +0.7500 O2  =  + 1.0000 Eu+++ + 1.5000 H2O
+        log_k           165.1443
+	-delta_H	-1025.08	kJ/mol	# Calculated enthalpy of reaction	Eu
+#	Enthalpy of formation:	0 kJ/mol
+        -analytic -6.5749e+001 -2.8921e-002 5.4018e+004 2.3561e+001 8.4292e+002
+#       -Range:  0-300
+
+Eu(IO3)3:2H2O
+       Eu(IO3)3:2H2O  =  + 1.0000 Eu+++ + 2.0000 H2O + 3.0000 IO3-
+        log_k           -11.6999
+	-delta_H	20.8847	kJ/mol	# Calculated enthalpy of reaction	Eu(IO3)3:2H2O
+#	Enthalpy of formation:	-1861.99 kJ/mol
+        -analytic -3.4616e+001 -1.9914e-002 -1.1966e+003 1.3276e+001 -2.0308e+001
+#       -Range:  0-200
+
+Eu(NO3)3:6H2O
+       Eu(NO3)3:6H2O  =  + 1.0000 Eu+++ + 3.0000 NO3- + 6.0000 H2O
+        log_k           1.3082
+	-delta_H	15.2254	kJ/mol	# Calculated enthalpy of reaction	Eu(NO3)3:6H2O
+#	Enthalpy of formation:	-2956.11 kJ/mol
+        -analytic -1.3205e+002 -2.0427e-002 3.9623e+003 5.0976e+001 6.7332e+001
+#       -Range:  0-200
+
+Eu(OH)2.5Cl.5
+       Eu(OH)2.5Cl.5 +2.5000 H+  =  + 0.5000 Cl- + 1.0000 Eu+++ + 2.5000 H2O
+        log_k           12.5546
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Eu(OH)2.5Cl.5
+#	Enthalpy of formation:	0 kcal/mol
+
+Eu(OH)2Cl
+       Eu(OH)2Cl +2.0000 H+  =  + 1.0000 Cl- + 1.0000 Eu+++ + 2.0000 H2O
+        log_k           8.7974
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Eu(OH)2Cl
+#	Enthalpy of formation:	0 kcal/mol
+
+Eu(OH)3
+       Eu(OH)3 +3.0000 H+  =  + 1.0000 Eu+++ + 3.0000 H2O
+        log_k           15.3482
+	-delta_H	-126.897	kJ/mol	# Calculated enthalpy of reaction	Eu(OH)3
+#	Enthalpy of formation:	-1336.04 kJ/mol
+        -analytic -6.3077e+001 -6.1421e-003 8.7323e+003 2.0595e+001 1.4831e+002
+#       -Range:  0-200
+
+Eu2(CO3)3:3H2O
+       Eu2(CO3)3:3H2O +3.0000 H+  =  + 2.0000 Eu+++ + 3.0000 H2O + 3.0000 HCO3-
+        log_k           -5.8707
+	-delta_H	-137.512	kJ/mol	# Calculated enthalpy of reaction	Eu2(CO3)3:3H2O
+#	Enthalpy of formation:	-4000.65 kJ/mol
+        -analytic -1.4134e+002 -4.0240e-002 9.5883e+003 4.6591e+001 1.6287e+002
+#       -Range:  0-200
+
+Eu2(SO4)3:8H2O
+       Eu2(SO4)3:8H2O  =  + 2.0000 Eu+++ + 3.0000 SO4-- + 8.0000 H2O
+        log_k           -10.8524
+	-delta_H	-86.59	kJ/mol	# Calculated enthalpy of reaction	Eu2(SO4)3:8H2O
+#	Enthalpy of formation:	-6139.77 kJ/mol
+        -analytic -5.6582e+001 -3.8846e-002 3.3821e+003 1.8561e+001 5.7452e+001
+#       -Range:  0-200
+
+Eu2O3(cubic)
+       Eu2O3 +6.0000 H+  =  + 2.0000 Eu+++ + 3.0000 H2O
+        log_k           51.7818
+	-delta_H	-406.403	kJ/mol	# Calculated enthalpy of reaction	Eu2O3(cubic)
+#	Enthalpy of formation:	-1661.96 kJ/mol
+        -analytic -5.3469e+001 -1.2554e-002 2.1925e+004 1.4324e+001 3.7233e+002
+#       -Range:  0-200
+
+Eu2O3(monoclinic)
+       Eu2O3 +6.0000 H+  =  + 2.0000 Eu+++ + 3.0000 H2O
+        log_k           53.3936
+	-delta_H	-417.481	kJ/mol	# Calculated enthalpy of reaction	Eu2O3(monoclinic)
+#	Enthalpy of formation:	-1650.88 kJ/mol
+        -analytic -5.4022e+001 -1.2627e-002 2.2508e+004 1.4416e+001 3.8224e+002
+#       -Range:  0-200
+
+Eu3O4
+       Eu3O4 +8.0000 H+  =  + 1.0000 Eu++ + 2.0000 Eu+++ + 4.0000 H2O
+        log_k           87.0369
+	-delta_H	-611.249	kJ/mol	# Calculated enthalpy of reaction	Eu3O4
+#	Enthalpy of formation:	-2270.56 kJ/mol
+        -analytic -1.1829e+002 -2.0354e-002 3.4981e+004 3.8007e+001 5.9407e+002
+#       -Range:  0-200
+
+EuBr3
+       EuBr3  =  + 1.0000 Eu+++ + 3.0000 Br-
+        log_k           29.8934
+	-delta_H	-217.166	kJ/mol	# Calculated enthalpy of reaction	EuBr3
+#	Enthalpy of formation:	-752.769 kJ/mol
+        -analytic 6.0207e+001 -2.5234e-002 6.6823e+003 -1.8276e+001 1.1345e+002
+#       -Range:  0-200
+
+EuCl2
+       EuCl2  =  + 1.0000 Eu++ + 2.0000 Cl-
+        log_k           5.9230
+	-delta_H	-39.2617	kJ/mol	# Calculated enthalpy of reaction	EuCl2
+#	Enthalpy of formation:	-822.5 kJ/mol
+        -analytic -2.5741e+001 -2.4956e-002 1.5713e+003 1.3670e+001 2.6691e+001
+#       -Range:  0-200
+
+EuCl3
+       EuCl3  =  + 1.0000 Eu+++ + 3.0000 Cl-
+        log_k           19.7149
+	-delta_H	-170.861	kJ/mol	# Calculated enthalpy of reaction	EuCl3
+#	Enthalpy of formation:	-935.803 kJ/mol
+        -analytic 3.2865e+001 -3.1877e-002 4.9792e+003 -8.2294e+000 8.4542e+001
+#       -Range:  0-200
+
+EuCl3:6H2O
+       EuCl3:6H2O  =  + 1.0000 Eu+++ + 3.0000 Cl- + 6.0000 H2O
+        log_k           4.9090
+	-delta_H	-40.0288	kJ/mol	# Calculated enthalpy of reaction	EuCl3:6H2O
+#	Enthalpy of formation:	-2781.66 kJ/mol
+        -analytic -1.0987e+002 -2.9851e-002 4.9991e+003 4.3198e+001 8.4930e+001
+#       -Range:  0-200
+
+EuF3:0.5H2O
+       EuF3:0.5H2O  =  + 0.5000 H2O + 1.0000 Eu+++ + 3.0000 F-
+        log_k           -16.4847
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	EuF3:0.5H2O
+#	Enthalpy of formation:	0 kcal/mol
+
+EuO
+       EuO +2.0000 H+  =  + 1.0000 Eu++ + 1.0000 H2O
+        log_k           37.4800
+	-delta_H	-221.196	kJ/mol	# Calculated enthalpy of reaction	EuO
+#	Enthalpy of formation:	-592.245 kJ/mol
+        -analytic -8.9517e+001 -1.7523e-002 1.4385e+004 3.3933e+001 2.2449e+002
+#       -Range:  0-300
+
+EuOCl
+       EuOCl +2.0000 H+  =  + 1.0000 Cl- + 1.0000 Eu+++ + 1.0000 H2O
+        log_k           15.6683
+	-delta_H	-147.173	kJ/mol	# Calculated enthalpy of reaction	EuOCl
+#	Enthalpy of formation:	-911.17 kJ/mol
+        -analytic -7.7446e+000 -1.4960e-002 6.6242e+003 2.2813e+000 1.1249e+002
+#       -Range:  0-200
+
+EuOHCO3
+       EuOHCO3 +2.0000 H+  =  + 1.0000 Eu+++ + 1.0000 H2O + 1.0000 HCO3-
+        log_k           2.5239
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	EuOHCO3
+#	Enthalpy of formation:	0 kcal/mol
+
+EuPO4:10H2O
+       EuPO4:10H2O +1.0000 H+  =  + 1.0000 Eu+++ + 1.0000 HPO4-- + 10.0000 H2O
+        log_k           -12.0782
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	EuPO4:10H2O
+#	Enthalpy of formation:	0 kcal/mol
+
+EuS
+       EuS +1.0000 H+  =  + 1.0000 Eu++ + 1.0000 HS-
+        log_k           14.9068
+	-delta_H	-96.4088	kJ/mol	# Calculated enthalpy of reaction	EuS
+#	Enthalpy of formation:	-447.302 kJ/mol
+        -analytic -4.1026e+001 -1.5582e-002 5.7842e+003 1.6639e+001 9.8238e+001
+#       -Range:  0-200
+
+EuSO4
+       EuSO4  =  + 1.0000 Eu++ + 1.0000 SO4--
+        log_k           -8.8449
+	-delta_H	33.873	kJ/mol	# Calculated enthalpy of reaction	EuSO4
+#	Enthalpy of formation:	-1471.08 kJ/mol
+        -analytic 3.0262e-001 -1.7571e-002 -3.0392e+003 2.5356e+000 -5.1610e+001
+#       -Range:  0-200
+
+Eucryptite
+        LiAlSiO4 +4.0000 H+  =  + 1.0000 Al+++ + 1.0000 Li+ + 1.0000 SiO2 + 2.0000 H2O
+        log_k           13.6106
+	-delta_H	-141.818	kJ/mol	# Calculated enthalpy of reaction	Eucryptite
+#	Enthalpy of formation:	-2124.41 kJ/mol
+        -analytic -2.2213e+000 -8.2498e-003 6.4838e+003 -1.4183e+000 1.0117e+002
+#       -Range:  0-300
+
+Fayalite
+        Fe2SiO4 +4.0000 H+  =  + 1.0000 SiO2 + 2.0000 Fe++ + 2.0000 H2O
+        log_k           19.1113
+	-delta_H	-152.256	kJ/mol	# Calculated enthalpy of reaction	Fayalite
+#	Enthalpy of formation:	-354.119 kcal/mol
+        -analytic 1.3853e+001 -3.5501e-003 7.1496e+003 -6.8710e+000 -6.3310e+004
+#       -Range:  0-300
+
+Fe
+       Fe +2.0000 H+ +0.5000 O2  =  + 1.0000 Fe++ + 1.0000 H2O
+        log_k           59.0325
+	-delta_H	-372.029	kJ/mol	# Calculated enthalpy of reaction	Fe
+#	Enthalpy of formation:	0 kcal/mol
+        -analytic -6.2882e+001 -2.0379e-002 2.0690e+004 2.3673e+001 3.2287e+002
+#       -Range:  0-300
+
+Fe(OH)2
+       Fe(OH)2 +2.0000 H+  =  + 1.0000 Fe++ + 2.0000 H2O
+        log_k           13.9045
+	-delta_H	-95.4089	kJ/mol	# Calculated enthalpy of reaction	Fe(OH)2
+#	Enthalpy of formation:	-568.525 kJ/mol
+        -analytic -8.6666e+001 -1.8440e-002 7.5723e+003 3.2597e+001 1.1818e+002
+#       -Range:  0-300
+
+Fe(OH)3
+       Fe(OH)3 +3.0000 H+  =  + 1.0000 Fe+++ + 3.0000 H2O
+        log_k           5.6556
+	-delta_H	-84.0824	kJ/mol	# Calculated enthalpy of reaction	Fe(OH)3
+#	Enthalpy of formation:	-823.013 kJ/mol
+        -analytic -1.3316e+002 -3.1284e-002 7.9753e+003 4.9052e+001 1.2449e+002
+#       -Range:  0-300
+
+Fe2(SO4)3
+       Fe2(SO4)3  =  + 2.0000 Fe+++ + 3.0000 SO4--
+        log_k           3.2058
+	-delta_H	-250.806	kJ/mol	# Calculated enthalpy of reaction	Fe2(SO4)3
+#	Enthalpy of formation:	-2577.16 kJ/mol
+        -analytic -5.8649e+002 -2.3718e-001 2.2736e+004 2.3601e+002 3.5495e+002
+#       -Range:  0-300
+
+FeF2
+       FeF2  =  + 1.0000 Fe++ + 2.0000 F-
+        log_k           -2.3817
+	-delta_H	-51.6924	kJ/mol	# Calculated enthalpy of reaction	FeF2
+#	Enthalpy of formation:	-711.26 kJ/mol
+        -analytic -2.5687e+002 -8.4091e-002 8.4262e+003 1.0154e+002 1.3156e+002
+#       -Range:  0-300
+
+FeF3
+       FeF3  =  + 1.0000 Fe+++ + 3.0000 F-
+        log_k           -19.2388
+	-delta_H	-13.8072	kJ/mol	# Calculated enthalpy of reaction	FeF3
+#	Enthalpy of formation:	-249 kcal/mol
+        -analytic -1.6215e+001 -3.7450e-002 -1.8926e+003 5.8485e+000 -3.2134e+001
+#       -Range:  0-200
+
+FeO
+       FeO +2.0000 H+  =  + 1.0000 Fe++ + 1.0000 H2O
+        log_k           13.5318
+	-delta_H	-106.052	kJ/mol	# Calculated enthalpy of reaction	FeO
+#	Enthalpy of formation:	-65.02 kcal/mol
+        -analytic -7.8750e+001 -1.8268e-002 7.6852e+003 2.9074e+001 1.1994e+002
+#       -Range:  0-300
+
+FeSO4
+       FeSO4  =  + 1.0000 Fe++ + 1.0000 SO4--
+        log_k           2.6565
+	-delta_H	-73.0878	kJ/mol	# Calculated enthalpy of reaction	FeSO4
+#	Enthalpy of formation:	-928.771 kJ/mol
+        -analytic -2.0794e+002 -7.6891e-002 7.8705e+003 8.3685e+001 1.2287e+002
+#       -Range:  0-300
+
+FeV2O4
+       FeV2O4 +8.0000 H+  =  + 1.0000 Fe++ + 2.0000 V+++ + 4.0000 H2O
+        log_k           280.5528
+	-delta_H	-1733.42	kJ/mol	# Calculated enthalpy of reaction	FeV2O4
+#	Enthalpy of formation:	-5.8 kcal/mol
+        -analytic -1.6736e+002 -1.9398e-002 9.5736e+004 5.3582e+001 1.6258e+003
+#       -Range:  0-200
+
+Ferrite-Ca
+        CaFe2O4 +8.0000 H+  =  + 1.0000 Ca++ + 2.0000 Fe+++ + 4.0000 H2O
+        log_k           21.5217
+	-delta_H	-264.738	kJ/mol	# Calculated enthalpy of reaction	Ferrite-Ca
+#	Enthalpy of formation:	-363.494 kcal/mol
+        -analytic -2.8472e+002 -7.5870e-002 2.0688e+004 1.0485e+002 3.2289e+002
+#       -Range:  0-300
+
+Ferrite-Cu
+        CuFe2O4 +8.0000 H+  =  + 1.0000 Cu++ + 2.0000 Fe+++ + 4.0000 H2O
+        log_k           10.3160
+	-delta_H	-211.647	kJ/mol	# Calculated enthalpy of reaction	Ferrite-Cu
+#	Enthalpy of formation:	-965.178 kJ/mol
+        -analytic -3.1271e+002 -7.9976e-002 1.8818e+004 1.1466e+002 2.9374e+002
+#       -Range:  0-300
+
+Ferrite-Dicalcium
+        Ca2Fe2O5 +10.0000 H+  =  + 2.0000 Ca++ + 2.0000 Fe+++ + 5.0000 H2O
+        log_k           56.8331
+	-delta_H	-475.261	kJ/mol	# Calculated enthalpy of reaction	Ferrite-Dicalcium
+#	Enthalpy of formation:	-2139.26 kJ/mol
+        -analytic -3.6277e+002 -9.5015e-002 3.3898e+004 1.3506e+002 5.2906e+002
+#       -Range:  0-300
+
+Ferrite-Mg
+        MgFe2O4 +8.0000 H+  =  + 1.0000 Mg++ + 2.0000 Fe+++ + 4.0000 H2O
+        log_k           21.0551
+	-delta_H	-280.056	kJ/mol	# Calculated enthalpy of reaction	Ferrite-Mg
+#	Enthalpy of formation:	-1428.42 kJ/mol
+        -analytic -2.8297e+002 -7.4820e-002 2.1333e+004 1.0295e+002 3.3296e+002
+#       -Range:  0-300
+
+Ferrite-Zn
+        ZnFe2O4 +8.0000 H+  =  + 1.0000 Zn++ + 2.0000 Fe+++ + 4.0000 H2O
+        log_k           11.7342
+	-delta_H	-226.609	kJ/mol	# Calculated enthalpy of reaction	Ferrite-Zn
+#	Enthalpy of formation:	-1169.29 kJ/mol
+        -analytic -2.9809e+002 -7.7263e-002 1.9067e+004 1.0866e+002 2.9761e+002
+#       -Range:  0-300
+
+Ferroselite
+        FeSe2 +0.5000 H2O  =  + 0.2500 O2 + 1.0000 Fe+++ + 1.0000 H+ + 2.0000 Se--
+        log_k           -80.7998
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Ferroselite
+#	Enthalpy of formation:	-25 kcal/mol
+        -analytic -7.2971e+001 -2.4992e-002 -1.6246e+004 2.1860e+001 -2.5348e+002
+#       -Range:  0-300
+
+Ferrosilite
+        FeSiO3 +2.0000 H+  =  + 1.0000 Fe++ + 1.0000 H2O + 1.0000 SiO2
+        log_k           7.4471
+	-delta_H	-60.6011	kJ/mol	# Calculated enthalpy of reaction	Ferrosilite
+#	Enthalpy of formation:	-285.658 kcal/mol
+        -analytic 9.0041e+000 3.7917e-003 5.1625e+003 -6.3009e+000 -3.9565e+005
+#       -Range:  0-300
+
+Fluorapatite
+        Ca5(PO4)3F +3.0000 H+  =  + 1.0000 F- + 3.0000 HPO4-- + 5.0000 Ca++
+        log_k           -24.9940
+	-delta_H	-90.8915	kJ/mol	# Calculated enthalpy of reaction	Fluorapatite
+#	Enthalpy of formation:	-6836.12 kJ/mol
+        -analytic -9.3648e+002 -3.2688e-001 2.4398e+004 3.7461e+002 3.8098e+002
+#       -Range:  0-300
+
+Fluorite
+        CaF2  =  + 1.0000 Ca++ + 2.0000 F-
+        log_k           -10.0370
+	-delta_H	12.1336	kJ/mol	# Calculated enthalpy of reaction	Fluorite
+#	Enthalpy of formation:	-293 kcal/mol
+        -analytic -2.5036e+002 -8.4183e-002 4.9525e+003 1.0054e+002 7.7353e+001
+#       -Range:  0-300
+
+Forsterite
+        Mg2SiO4 +4.0000 H+  =  + 1.0000 SiO2 + 2.0000 H2O + 2.0000 Mg++
+        log_k           27.8626
+	-delta_H	-205.614	kJ/mol	# Calculated enthalpy of reaction	Forsterite
+#	Enthalpy of formation:	-520 kcal/mol
+        -analytic -7.6195e+001 -1.4013e-002 1.4763e+004 2.5090e+001 -3.0379e+005
+#       -Range:  0-300
+
+Foshagite
+        Ca4Si3O9(OH)2:0.5H2O +8.0000 H+  =  + 3.0000 SiO2 + 4.0000 Ca++ + 5.5000 H2O
+        log_k           65.9210
+	-delta_H	-359.839	kJ/mol	# Calculated enthalpy of reaction	Foshagite
+#	Enthalpy of formation:	-1438.27 kcal/mol
+        -analytic 2.9983e+001 5.5272e-003 2.3427e+004 -1.3879e+001 -8.9461e+005
+#       -Range:  0-300
+
+Frankdicksonite
+        BaF2  =  + 1.0000 Ba++ + 2.0000 F-
+        log_k           -5.7600
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Frankdicksonite
+#	Enthalpy of formation:	0 kcal/mol
+
+Freboldite
+        CoSe  =  + 1.0000 Co++ + 1.0000 Se--
+        log_k           -24.3358
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Freboldite
+#	Enthalpy of formation:	-15.295 kcal/mol
+        -analytic -1.3763e+001 -1.6924e-003 -3.6938e+003 9.3574e-001 -6.2723e+001
+#       -Range:  0-200
+
+Ga
+       Ga +3.0000 H+ +0.7500 O2  =  + 1.0000 Ga+++ + 1.5000 H2O
+        log_k           92.3567
+	-delta_H	-631.368	kJ/mol	# Calculated enthalpy of reaction	Ga
+#	Enthalpy of formation:	0 kJ/mol
+        -analytic -1.3027e+002 -3.9539e-002 3.6027e+004 4.6280e+001 -8.5461e+004
+#       -Range:  0-300
+
+Galena
+        PbS +1.0000 H+  =  + 1.0000 HS- + 1.0000 Pb++
+        log_k           -14.8544
+	-delta_H	83.1361	kJ/mol	# Calculated enthalpy of reaction	Galena
+#	Enthalpy of formation:	-23.5 kcal/mol
+        -analytic -1.2124e+002 -4.3477e-002 -1.6463e+003 5.0454e+001 -2.5654e+001
+#       -Range:  0-300
+
+Gaylussite
+        CaNa2(CO3)2:5H2O +2.0000 H+  =  + 1.0000 Ca++ + 2.0000 HCO3- + 2.0000 Na+ + 5.0000 H2O
+        log_k           11.1641
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Gaylussite
+#	Enthalpy of formation:	0 kcal/mol
+
+Gd
+       Gd +3.0000 H+ +0.7500 O2  =  + 1.0000 Gd+++ + 1.5000 H2O
+        log_k           180.7573
+	-delta_H	-1106.67	kJ/mol	# Calculated enthalpy of reaction	Gd
+#	Enthalpy of formation:	0 kJ/mol
+        -analytic -3.3949e+002 -6.5698e-002 7.4278e+004 1.2189e+002 -9.7055e+005
+#       -Range:  0-300
+
+Gd(OH)3
+       Gd(OH)3 +3.0000 H+  =  + 1.0000 Gd+++ + 3.0000 H2O
+        log_k           15.5852
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Gd(OH)3
+#	Enthalpy of formation:	0 kcal/mol
+
+Gd(OH)3(am)
+       Gd(OH)3 +3.0000 H+  =  + 1.0000 Gd+++ + 3.0000 H2O
+        log_k           17.9852
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Gd(OH)3(am)
+#	Enthalpy of formation:	0 kcal/mol
+
+Gd2(CO3)3
+       Gd2(CO3)3 +3.0000 H+  =  + 2.0000 Gd+++ + 3.0000 HCO3-
+        log_k           -3.7136
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Gd2(CO3)3
+#	Enthalpy of formation:	0 kcal/mol
+
+Gd2O3
+       Gd2O3 +6.0000 H+  =  + 2.0000 Gd+++ + 3.0000 H2O
+        log_k           53.8000
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Gd2O3
+#	Enthalpy of formation:	0 kcal/mol
+
+GdF3:.5H2O
+       GdF3:.5H2O  =  + 0.5000 H2O + 1.0000 Gd+++ + 3.0000 F-
+        log_k           -16.9000
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	GdF3:.5H2O
+#	Enthalpy of formation:	0 kcal/mol
+
+GdPO4:10H2O
+       GdPO4:10H2O +1.0000 H+  =  + 1.0000 Gd+++ + 1.0000 HPO4-- + 10.0000 H2O
+        log_k           -11.9782
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	GdPO4:10H2O
+#	Enthalpy of formation:	0 kcal/mol
+
+Gehlenite
+        Ca2Al2SiO7 +10.0000 H+  =  + 1.0000 SiO2 + 2.0000 Al+++ + 2.0000 Ca++ + 5.0000 H2O
+        log_k           56.2997
+	-delta_H	-489.934	kJ/mol	# Calculated enthalpy of reaction	Gehlenite
+#	Enthalpy of formation:	-951.225 kcal/mol
+        -analytic -2.1784e+002 -6.7200e-002 2.9779e+004 7.8488e+001 4.6473e+002
+#       -Range:  0-300
+
+Gibbsite
+        Al(OH)3 +3.0000 H+  =  + 1.0000 Al+++ + 3.0000 H2O
+        log_k           7.7560
+	-delta_H	-102.788	kJ/mol	# Calculated enthalpy of reaction	Gibbsite
+#	Enthalpy of formation:	-309.065 kcal/mol
+        -analytic -1.1403e+002 -3.6453e-002 7.7236e+003 4.3134e+001 1.2055e+002
+#       -Range:  0-300
+
+Gismondine
+        Ca2Al4Si4O16:9H2O +16.0000 H+  =  + 2.0000 Ca++ + 4.0000 Al+++ + 4.0000 SiO2 + 17.0000 H2O
+        log_k           41.7170
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Gismondine
+#	Enthalpy of formation:	0 kcal/mol
+
+Glauberite
+        Na2Ca(SO4)2  =  + 1.0000 Ca++ + 2.0000 Na+ + 2.0000 SO4--
+        log_k           -5.4690
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Glauberite
+#	Enthalpy of formation:	0 kcal/mol
+
+Goethite
+        FeOOH +3.0000 H+  =  + 1.0000 Fe+++ + 2.0000 H2O
+        log_k           0.5345
+	-delta_H	-61.9291	kJ/mol	# Calculated enthalpy of reaction	Goethite
+#	Enthalpy of formation:	-559.328 kJ/mol
+        -analytic -6.0331e+001 -1.0847e-002 4.7759e+003 1.9429e+001 8.1122e+001
+#       -Range:  0-200
+
+Greenalite
+        Fe3Si2O5(OH)4 +6.0000 H+  =  + 2.0000 SiO2 + 3.0000 Fe++ + 5.0000 H2O
+        log_k           22.6701
+	-delta_H	-165.297	kJ/mol	# Calculated enthalpy of reaction	Greenalite
+#	Enthalpy of formation:	-787.778 kcal/mol
+        -analytic -1.4187e+001 -3.8377e-003 1.1710e+004 1.6442e+000 -4.8290e+005
+#       -Range:  0-300
+
+Grossular
+        Ca3Al2(SiO4)3 +12.0000 H+  =  + 2.0000 Al+++ + 3.0000 Ca++ + 3.0000 SiO2 + 6.0000 H2O
+        log_k           51.9228
+	-delta_H	-432.006	kJ/mol	# Calculated enthalpy of reaction	Grossular
+#	Enthalpy of formation:	-1582.74 kcal/mol
+        -analytic 2.9389e+001 -2.2478e-002 2.0323e+004 -1.4624e+001 -2.5674e+005
+#       -Range:  0-300
+
+Gypsum
+        CaSO4:2H2O  =  + 1.0000 Ca++ + 1.0000 SO4-- + 2.0000 H2O
+        log_k           -4.4823
+	-delta_H	-1.66746	kJ/mol	# Calculated enthalpy of reaction	Gypsum
+#	Enthalpy of formation:	-2022.69 kJ/mol
+        -analytic -2.4417e+002 -8.3329e-002 5.5958e+003 9.9301e+001 8.7389e+001
+#       -Range:  0-300
+
+Gyrolite
+        Ca2Si3O7(OH)2:1.5H2O +4.0000 H+  =  + 2.0000 Ca++ + 3.0000 SiO2 + 4.5000 H2O
+        log_k           22.9099
+	-delta_H	-82.862	kJ/mol	# Calculated enthalpy of reaction	Gyrolite
+#	Enthalpy of formation:	-1176.55 kcal/mol
+        -analytic -2.4416e+001 1.4646e-002 1.6181e+004 2.3723e+000 -1.5369e+006
+#       -Range:  0-300
+
+HTcO4
+       HTcO4  =  + 1.0000 H+ + 1.0000 TcO4-
+        log_k           5.9566
+	-delta_H	-12.324	kJ/mol	# Calculated enthalpy of reaction	HTcO4
+#	Enthalpy of formation:	-703.945 kJ/mol
+        -analytic 3.0005e+001 7.6416e-003 -5.3546e+001 -1.0568e+001 -9.1953e-001
+#       -Range:  0-200
+
+Haiweeite
+        Ca(UO2)2(Si2O5)3:5H2O +6.0000 H+  =  + 1.0000 Ca++ + 2.0000 UO2++ + 6.0000 SiO2 + 8.0000 H2O
+        log_k           -7.0413
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Haiweeite
+#	Enthalpy of formation:	0 kcal/mol
+
+Halite
+        NaCl  =  + 1.0000 Cl- + 1.0000 Na+
+        log_k           1.5855
+	-delta_H	3.7405	kJ/mol	# Calculated enthalpy of reaction	Halite
+#	Enthalpy of formation:	-98.26 kcal/mol
+        -analytic -1.0163e+002 -3.4761e-002 2.2796e+003 4.2802e+001 3.5602e+001
+#       -Range:  0-300
+
+Hatrurite
+        Ca3SiO5 +6.0000 H+  =  + 1.0000 SiO2 + 3.0000 Ca++ + 3.0000 H2O
+        log_k           73.4056
+	-delta_H	-434.684	kJ/mol	# Calculated enthalpy of reaction	Hatrurite
+#	Enthalpy of formation:	-700.234 kcal/mol
+        -analytic -4.5448e+001 -1.9998e-002 2.3800e+004 1.8494e+001 -7.3385e+004
+#       -Range:  0-300
+
+Hausmannite
+        Mn3O4 +8.0000 H+  =  + 1.0000 Mn++ + 2.0000 Mn+++ + 4.0000 H2O
+        log_k           10.1598
+	-delta_H	-268.121	kJ/mol	# Calculated enthalpy of reaction	Hausmannite
+#	Enthalpy of formation:	-1387.83 kJ/mol
+        -analytic -2.0600e+002 -2.2214e-002 2.0160e+004 6.2700e+001 3.1464e+002
+#       -Range:  0-300
+
+Heazlewoodite
+        Ni3S2 +4.0000 H+ +0.5000 O2  =  + 1.0000 H2O + 2.0000 HS- + 3.0000 Ni++
+        log_k           28.2477
+	-delta_H	-270.897	kJ/mol	# Calculated enthalpy of reaction	Heazlewoodite
+#	Enthalpy of formation:	-203.012 kJ/mol
+        -analytic -3.5439e+002 -1.1740e-001 2.1811e+004 1.3919e+002 3.4044e+002
+#       -Range:  0-300
+
+Hedenbergite
+        CaFe(SiO3)2 +4.0000 H+  =  + 1.0000 Ca++ + 1.0000 Fe++ + 2.0000 H2O + 2.0000 SiO2
+        log_k           19.6060
+	-delta_H	-124.507	kJ/mol	# Calculated enthalpy of reaction	Hedenbergite
+#	Enthalpy of formation:	-678.276 kcal/mol
+        -analytic -1.9473e+001 1.5288e-003 1.2910e+004 2.1729e+000 -9.0058e+005
+#       -Range:  0-300
+
+Hematite
+        Fe2O3 +6.0000 H+  =  + 2.0000 Fe+++ + 3.0000 H2O
+        log_k           0.1086
+	-delta_H	-129.415	kJ/mol	# Calculated enthalpy of reaction	Hematite
+#	Enthalpy of formation:	-197.72 kcal/mol
+        -analytic -2.2015e+002 -6.0290e-002 1.1812e+004 8.0253e+001 1.8438e+002
+#       -Range:  0-300
+
+Hercynite
+        FeAl2O4 +8.0000 H+  =  + 1.0000 Fe++ + 2.0000 Al+++ + 4.0000 H2O
+        log_k           28.8484
+	-delta_H	-345.961	kJ/mol	# Calculated enthalpy of reaction	Hercynite
+#	Enthalpy of formation:	-1966.45 kJ/mol
+        -analytic -3.1848e+002 -7.9501e-002 2.5892e+004 1.1483e+002 4.0412e+002
+#       -Range:  0-300
+
+Herzenbergite
+        SnS +1.0000 H+  =  + 1.0000 HS- + 1.0000 Sn++
+        log_k           -15.5786
+	-delta_H	81.6466	kJ/mol	# Calculated enthalpy of reaction	Herzenbergite
+#	Enthalpy of formation:	-25.464 kcal/mol
+        -analytic -1.3576e+002 -4.6594e-002 -1.1572e+003 5.5740e+001 -1.8018e+001
+#       -Range:  0-300
+
+Heulandite
+#        Ba.065Sr.175Ca.585K.132Na.383Al2.165Si6.835O18:6 +8.6600 H+  =  + 0.0650 Ba++ + 0.1320 K+ + 0.1750 Sr++ + 0.3830 Na+ + 0.5850 Ca++ + 2.1650 Al+++ + 6.8350 SiO2 + 10.3300 H2O
+        Ba.065Sr.175Ca.585K.132Na.383Al2.165Si6.835O18:6H2O +8.6600 H+  =  + 0.0650 Ba++ + 0.1320 K+ + 0.1750 Sr++ + 0.3830 Na+ + 0.5850 Ca++ + 2.1650 Al+++ + 6.8350 SiO2 + 10.3300 H2O 
+        log_k           3.3506
+	-delta_H	-97.2942	kJ/mol	# Calculated enthalpy of reaction	Heulandite
+#	Enthalpy of formation:	-10594.5 kJ/mol
+        -analytic -1.8364e+001 2.7879e-002 2.8426e+004 -1.7427e+001 -3.4723e+006
+#       -Range:  0-300
+
+Hexahydrite
+        MgSO4:6H2O  =  + 1.0000 Mg++ + 1.0000 SO4-- + 6.0000 H2O
+        log_k           -1.7268
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Hexahydrite
+#	Enthalpy of formation:	0 kcal/mol
+
+Hf(s)
+       Hf +4.0000 H+ +1.0000 O2  =  + 1.0000 Hf++++ + 2.0000 H2O
+        log_k           189.9795
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Hf
+#	Enthalpy of formation:	-0.003 kJ/mol
+
+HfB2
+       HfB2 +2.7500 H+ +2.2500 H2O  =  + 0.7500 B(OH)3 + 1.0000 Hf++++ + 1.2500 BH4-
+        log_k           55.7691
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	HfB2
+#	Enthalpy of formation:	-78.6 kJ/mol
+
+HfBr2
+       HfBr2 +2.0000 H+ +0.5000 O2  =  + 1.0000 H2O + 1.0000 Hf++++ + 2.0000 Br-
+        log_k           114.9446
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	HfBr2
+#	Enthalpy of formation:	-98 kJ/mol
+
+HfBr4
+       HfBr4  =  + 1.0000 Hf++++ + 4.0000 Br-
+        log_k           48.2921
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	HfBr4
+#	Enthalpy of formation:	-183.1 kJ/mol
+
+HfC
+       HfC +3.0000 H+ +2.0000 O2  =  + 1.0000 H2O + 1.0000 HCO3- + 1.0000 Hf++++
+        log_k           215.0827
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	HfC
+#	Enthalpy of formation:	-54 kJ/mol
+
+HfCl2
+       HfCl2 +2.0000 H+ +0.5000 O2  =  + 1.0000 H2O + 1.0000 Hf++++ + 2.0000 Cl-
+        log_k           109.1624
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	HfCl2
+#	Enthalpy of formation:	-125 kJ/mol
+
+HfCl4
+       HfCl4  =  + 1.0000 Hf++++ + 4.0000 Cl-
+        log_k           38.0919
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	HfCl4
+#	Enthalpy of formation:	-236.7 kJ/mol
+
+HfF2
+       HfF2 +2.0000 H+ +0.5000 O2  =  + 1.0000 H2O + 1.0000 Hf++++ + 2.0000 F-
+        log_k           81.7647
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	HfF2
+#	Enthalpy of formation:	-235 kJ/mol
+
+HfF4
+       HfF4  =  + 1.0000 Hf++++ + 4.0000 F-
+        log_k           -19.2307
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	HfF4
+#	Enthalpy of formation:	-461.4 kJ/mol
+
+HfI2
+       HfI2 +2.0000 H+ +0.5000 O2  =  + 1.0000 H2O + 1.0000 Hf++++ + 2.0000 I-
+        log_k           117.4971
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	HfI2
+#	Enthalpy of formation:	-65 kJ/mol
+
+HfI4
+       HfI4  =  + 1.0000 Hf++++ + 4.0000 I-
+        log_k           54.1798
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	HfI4
+#	Enthalpy of formation:	-118 kJ/mol
+
+HfN
+       HfN +4.0000 H+ +0.2500 O2  =  + 0.5000 H2O + 1.0000 Hf++++ + 1.0000 NH3
+        log_k           69.4646
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	HfN
+#	Enthalpy of formation:	-89.3 kJ/mol
+
+HfO2
+       HfO2 +4.0000 H+  =  + 1.0000 Hf++++ + 2.0000 H2O
+        log_k           1.1829
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	HfO2
+#	Enthalpy of formation:	-267.1 kJ/mol
+
+HfS2
+       HfS2 +2.0000 H+  =  + 1.0000 Hf++++ + 2.0000 HS-
+        log_k           -1.5845
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	HfS2
+#	Enthalpy of formation:	-140 kJ/mol
+
+HfS3
+       HfS3 +1.0000 H+  =  + 1.0000 HS- + 1.0000 Hf++++ + 1.0000 S2--
+        log_k           -18.9936
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	HfS3
+#	Enthalpy of formation:	-149 kJ/mol
+
+Hg2SO4
+       Hg2SO4  =  + 1.0000 Hg2++ + 1.0000 SO4--
+        log_k           -6.1170
+	-delta_H	0.30448	kJ/mol	# Calculated enthalpy of reaction	Hg2SO4
+#	Enthalpy of formation:	-743.09 kJ/mol
+        -analytic -3.2342e+001 -1.9881e-002 1.6292e+003 1.0781e+001 2.7677e+001
+#       -Range:  0-200
+
+Hg2SeO3
+       Hg2SeO3  =  + 1.0000 Hg2++ + 1.0000 SeO3--
+        log_k           -14.2132
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Hg2SeO3
+#	Enthalpy of formation:	0 kcal/mol
+
+HgSeO3
+       HgSeO3  =  + 1.0000 Hg++ + 1.0000 SeO3--
+        log_k           -13.8957
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	HgSeO3
+#	Enthalpy of formation:	0 kcal/mol
+
+Hillebrandite
+        Ca2SiO3(OH)2:0.17H2O +4.0000 H+  =  + 1.0000 SiO2 + 2.0000 Ca++ + 3.1700 H2O
+        log_k           36.8190
+	-delta_H	-203.074	kJ/mol	# Calculated enthalpy of reaction	Hillebrandite
+#	Enthalpy of formation:	-637.404 kcal/mol
+        -analytic -1.9360e+001 -7.5176e-003 1.1947e+004 8.0558e+000 -1.4504e+005
+#       -Range:  0-300
+
+Hinsdalite
+        Al3PPbSO8(OH)6 +7.0000 H+  =  + 1.0000 HPO4-- + 1.0000 Pb++ + 1.0000 SO4-- + 3.0000 Al+++ + 6.0000 H2O
+        log_k           9.8218
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Hinsdalite
+#	Enthalpy of formation:	0 kcal/mol
+
+Ho
+       Ho +3.0000 H+ +0.7500 O2  =  + 1.0000 Ho+++ + 1.5000 H2O
+        log_k           182.8097
+	-delta_H	-1126.75	kJ/mol	# Calculated enthalpy of reaction	Ho
+#	Enthalpy of formation:	0 kJ/mol
+        -analytic -6.5903e+001 -2.8190e-002 5.9370e+004 2.3421e+001 9.2643e+002
+#       -Range:  0-300
+
+Ho(OH)3
+       Ho(OH)3 +3.0000 H+  =  + 1.0000 Ho+++ + 3.0000 H2O
+        log_k           15.3852
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Ho(OH)3
+#	Enthalpy of formation:	0 kcal/mol
+
+Ho(OH)3(am)
+       Ho(OH)3 +3.0000 H+  =  + 1.0000 Ho+++ + 3.0000 H2O
+        log_k           17.7852
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Ho(OH)3(am)
+#	Enthalpy of formation:	0 kcal/mol
+
+Ho2(CO3)3
+       Ho2(CO3)3 +3.0000 H+  =  + 2.0000 Ho+++ + 3.0000 HCO3-
+        log_k           -2.8136
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Ho2(CO3)3
+#	Enthalpy of formation:	0 kcal/mol
+
+Ho2O3
+       Ho2O3 +6.0000 H+  =  + 2.0000 Ho+++ + 3.0000 H2O
+        log_k           47.3000
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Ho2O3
+#	Enthalpy of formation:	0 kcal/mol
+
+HoF3:.5H2O
+       HoF3:.5H2O  =  + 0.5000 H2O + 1.0000 Ho+++ + 3.0000 F-
+        log_k           -16.4000
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	HoF3:.5H2O
+#	Enthalpy of formation:	0 kcal/mol
+
+HoPO4:10H2O
+       HoPO4:10H2O +1.0000 H+  =  + 1.0000 HPO4-- + 1.0000 Ho+++ + 10.0000 H2O
+        log_k           -11.8782
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	HoPO4:10H2O
+#	Enthalpy of formation:	0 kcal/mol
+
+Hopeite
+        Zn3(PO4)2:4H2O +2.0000 H+  =  + 2.0000 HPO4-- + 3.0000 Zn++ + 4.0000 H2O
+        log_k           -10.6563
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Hopeite
+#	Enthalpy of formation:	0 kcal/mol
+
+Huntite
+        CaMg3(CO3)4 +4.0000 H+  =  + 1.0000 Ca++ + 3.0000 Mg++ + 4.0000 HCO3-
+        log_k           10.3010
+	-delta_H	-171.096	kJ/mol	# Calculated enthalpy of reaction	Huntite
+#	Enthalpy of formation:	-1082.6 kcal/mol
+        -analytic -6.5000e+002 -1.9671e-001 2.4815e+004 2.5688e+002 3.8740e+002
+#       -Range:  0-300
+
+Hydroboracite
+        MgCaB6O11:6H2O +4.0000 H+ +1.0000 H2O  =  + 1.0000 Ca++ + 1.0000 Mg++ + 6.0000 B(OH)3
+        log_k           20.3631
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Hydroboracite
+#	Enthalpy of formation:	0 kcal/mol
+
+Hydrocerussite
+        Pb3(CO3)2(OH)2 +4.0000 H+  =  + 2.0000 H2O + 2.0000 HCO3- + 3.0000 Pb++
+        log_k           1.8477
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Hydrocerussite
+#	Enthalpy of formation:	0 kcal/mol
+
+Hydromagnesite
+        Mg5(CO3)4(OH)2:4H2O +6.0000 H+  =  + 4.0000 HCO3- + 5.0000 Mg++ + 6.0000 H2O
+        log_k           30.8539
+	-delta_H	-289.696	kJ/mol	# Calculated enthalpy of reaction	Hydromagnesite
+#	Enthalpy of formation:	-1557.09 kcal/mol
+        -analytic -7.9288e+002 -2.1448e-001 3.6749e+004 3.0888e+002 5.7367e+002
+#       -Range:  0-300
+
+Hydrophilite
+        CaCl2  =  + 1.0000 Ca++ + 2.0000 Cl-
+        log_k           11.7916
+	-delta_H	-81.4545	kJ/mol	# Calculated enthalpy of reaction	Hydrophilite
+#	Enthalpy of formation:	-795.788 kJ/mol
+        -analytic -2.2278e+002 -8.1414e-002 9.0298e+003 9.2349e+001 1.4097e+002
+#       -Range:  0-300
+
+Hydroxylapatite
+        Ca5(OH)(PO4)3 +4.0000 H+  =  + 1.0000 H2O + 3.0000 HPO4-- + 5.0000 Ca++
+        log_k           -3.0746
+	-delta_H	-191.982	kJ/mol	# Calculated enthalpy of reaction	Hydroxylapatite
+#	Enthalpy of formation:	-6685.52 kJ/mol
+        -analytic -8.5221e+002 -2.9430e-001 2.8125e+004 3.4044e+002 4.3911e+002
+#       -Range:  0-300
+
+Hydrozincite
+        Zn5(OH)6(CO3)2 +8.0000 H+  =  + 2.0000 HCO3- + 5.0000 Zn++ + 6.0000 H2O
+        log_k           30.3076
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Hydrozincite
+#	Enthalpy of formation:	0 kcal/mol
+
+I2
+       I2 +1.0000 H2O  =  + 0.5000 O2 + 2.0000 H+ + 2.0000 I-
+        log_k           -24.8084
+	-delta_H	165.967	kJ/mol	# Calculated enthalpy of reaction	I2
+#	Enthalpy of formation:	0 kJ/mol
+        -analytic -1.7135e+002 -6.2810e-002 -4.7225e+003 7.3181e+001 -7.3640e+001
+#       -Range:  0-300
+
+Ice
+        H2O  =  + 1.0000 H2O
+        log_k           0.1387
+	-delta_H	6.74879	kJ/mol	# Calculated enthalpy of reaction	Ice
+#	Enthalpy of formation:	-69.93 kcal/mol
+        -analytic -2.3260e+001 4.7948e-004 7.7351e+002 8.3499e+000 1.3143e+001
+#       -Range:  0-200
+
+Illite
+        K0.6Mg0.25Al1.8Al0.5Si3.5O10(OH)2 +8.0000 H+  =  + 0.2500 Mg++ + 0.6000 K+ + 2.3000 Al+++ + 3.5000 SiO2 + 5.0000 H2O
+        log_k           9.0260
+	-delta_H	-171.764	kJ/mol	# Calculated enthalpy of reaction	Illite
+#	Enthalpy of formation:	-1394.71 kcal/mol
+        -analytic 2.6069e+001 -1.2553e-003 1.3670e+004 -2.0232e+001 -1.1204e+006
+#       -Range:  0-300
+
+Ilmenite
+        FeTiO3 +2.0000 H+ +1.0000 H2O  =  + 1.0000 Fe++ + 1.0000 Ti(OH)4
+        log_k           0.9046
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Ilmenite
+#	Enthalpy of formation:	-1236.65 kJ/mol
+
+In
+       In +3.0000 H+ +0.7500 O2  =  + 1.0000 In+++ + 1.5000 H2O
+        log_k           81.6548
+	-delta_H	-524.257	kJ/mol	# Calculated enthalpy of reaction	In
+#	Enthalpy of formation:	0 kJ/mol
+        -analytic -1.1773e+002 -3.7657e-002 3.1802e+004 4.2438e+001 -9.6348e+004
+#       -Range:  0-300
+
+Jadeite
+        NaAl(SiO3)2 +4.0000 H+  =  + 1.0000 Al+++ + 1.0000 Na+ + 2.0000 H2O + 2.0000 SiO2
+        log_k           8.3888
+	-delta_H	-84.4415	kJ/mol	# Calculated enthalpy of reaction	Jadeite
+#	Enthalpy of formation:	-722.116 kcal/mol
+        -analytic 1.5934e+000 5.0757e-003 9.5602e+003 -7.0164e+000 -8.4454e+005
+#       -Range:  0-300
+
+Jarosite
+        KFe3(SO4)2(OH)6 +6.0000 H+  =  + 1.0000 K+ + 2.0000 SO4-- + 3.0000 Fe+++ + 6.0000 H2O
+        log_k           -9.3706
+	-delta_H	-191.343	kJ/mol	# Calculated enthalpy of reaction	Jarosite
+#	Enthalpy of formation:	-894.79 kcal/mol
+        -analytic -1.0813e+002 -5.0381e-002 9.6893e+003 3.2832e+001 1.6457e+002
+#       -Range:  0-200
+
+Jarosite-Na
+        NaFe3(SO4)2(OH)6 +6.0000 H+  =  + 1.0000 Na+ + 2.0000 SO4-- + 3.0000 Fe+++ + 6.0000 H2O
+        log_k           -5.4482
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Jarosite-Na
+#	Enthalpy of formation:	0 kcal/mol
+
+K
+       K +1.0000 H+ +0.2500 O2  =  + 0.5000 H2O + 1.0000 K+
+        log_k           70.9861
+	-delta_H	-392.055	kJ/mol	# Calculated enthalpy of reaction	K
+#	Enthalpy of formation:	0 kJ/mol
+        -analytic -3.1102e+001 -1.0003e-002 2.1338e+004 1.3534e+001 3.3296e+002
+#       -Range:  0-300
+
+K-Feldspar
+        KAlSi3O8 +4.0000 H+  =  + 1.0000 Al+++ + 1.0000 K+ + 2.0000 H2O + 3.0000 SiO2
+        log_k           -0.2753
+	-delta_H	-23.9408	kJ/mol	# Calculated enthalpy of reaction	K-Feldspar
+#	Enthalpy of formation:	-949.188 kcal/mol
+        -analytic -1.0684e+000 1.3111e-002 1.1671e+004 -9.9129e+000 -1.5855e+006
+#       -Range:  0-300
+
+K2CO3:1.5H2O
+       K2CO3:1.5H2O +1.0000 H+  =  + 1.0000 HCO3- + 1.5000 H2O + 2.0000 K+
+        log_k           13.3785
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	K2CO3:1.5H2O
+#	Enthalpy of formation:	0 kcal/mol
+
+K2O
+       K2O +2.0000 H+  =  + 1.0000 H2O + 2.0000 K+
+        log_k           84.0405
+	-delta_H	-427.006	kJ/mol	# Calculated enthalpy of reaction	K2O
+#	Enthalpy of formation:	-86.8 kcal/mol
+        -analytic -1.8283e+001 -5.2255e-003 2.3184e+004 1.0553e+001 3.6177e+002
+#       -Range:  0-300
+
+K2Se
+       K2Se  =  + 1.0000 Se-- + 2.0000 K+
+        log_k           11.2925
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	K2Se
+#	Enthalpy of formation:	-92 kcal/mol
+        -analytic 1.8182e+001 7.8828e-003 2.6345e+003 -7.3075e+000 4.4732e+001
+#       -Range:  0-200
+
+K2UO4
+       K2UO4 +4.0000 H+  =  + 1.0000 UO2++ + 2.0000 H2O + 2.0000 K+
+        log_k           33.8714
+	-delta_H	-174.316	kJ/mol	# Calculated enthalpy of reaction	K2UO4
+#	Enthalpy of formation:	-1920.7 kJ/mol
+        -analytic -7.0905e+001 -2.5680e-003 1.2244e+004 2.6056e+001 2.0794e+002
+#       -Range:  0-200
+
+K3H(SO4)2
+       K3H(SO4)2  =  + 1.0000 H+ + 2.0000 SO4-- + 3.0000 K+
+        log_k           -3.6233
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	K3H(SO4)2
+#	Enthalpy of formation:	0 kcal/mol
+
+K8H4(CO3)6:3H2O
+       K8H4(CO3)6:3H2O +2.0000 H+  =  + 3.0000 H2O + 6.0000 HCO3- + 8.0000 K+
+        log_k           27.7099
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	K8H4(CO3)6:3H2O
+#	Enthalpy of formation:	0 kcal/mol
+
+KAl(SO4)2
+       KAl(SO4)2  =  + 1.0000 Al+++ + 1.0000 K+ + 2.0000 SO4--
+        log_k           3.3647
+	-delta_H	-139.485	kJ/mol	# Calculated enthalpy of reaction	KAl(SO4)2
+#	Enthalpy of formation:	-2470.29 kJ/mol
+        -analytic -4.2785e+002 -1.6303e-001 1.5311e+004 1.7312e+002 2.3904e+002
+#       -Range:  0-300
+
+KBr
+       KBr  =  + 1.0000 Br- + 1.0000 K+
+        log_k           1.0691
+	-delta_H	20.125	kJ/mol	# Calculated enthalpy of reaction	KBr
+#	Enthalpy of formation:	-393.798 kJ/mol
+        -analytic -7.3164e+001 -3.1240e-002 4.8140e+002 3.3104e+001 7.5336e+000
+#       -Range:  0-300
+
+KMgCl3
+       KMgCl3  =  + 1.0000 K+ + 1.0000 Mg++ + 3.0000 Cl-
+        log_k           21.2618
+	-delta_H	-132.768	kJ/mol	# Calculated enthalpy of reaction	KMgCl3
+#	Enthalpy of formation:	-1086.6 kJ/mol
+        -analytic -8.4641e+000 -3.2688e-002 5.1496e+003 8.9652e+000 8.7450e+001
+#       -Range:  0-200
+
+KMgCl3:2H2O
+       KMgCl3:2H2O  =  + 1.0000 K+ + 1.0000 Mg++ + 2.0000 H2O + 3.0000 Cl-
+        log_k           13.9755
+	-delta_H	-76.8449	kJ/mol	# Calculated enthalpy of reaction	KMgCl3:2H2O
+#	Enthalpy of formation:	-1714.2 kJ/mol
+        -analytic -5.9982e+001 -3.3015e-002 4.6174e+003 2.7602e+001 7.8431e+001
+#       -Range:  0-200
+
+KNaCO3:6H2O
+       KNaCO3:6H2O +1.0000 H+  =  + 1.0000 HCO3- + 1.0000 K+ + 1.0000 Na+ + 6.0000 H2O
+        log_k           10.2593
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	KNaCO3:6H2O
+#	Enthalpy of formation:	0 kcal/mol
+
+KTcO4
+       KTcO4  =  + 1.0000 K+ + 1.0000 TcO4-
+        log_k           -2.2667
+	-delta_H	53.2363	kJ/mol	# Calculated enthalpy of reaction	KTcO4
+#	Enthalpy of formation:	-1021.67 kJ/mol
+        -analytic 1.8058e+001 -8.4795e-004 -2.3985e+003 -4.1788e+000 -1.5029e+005
+#       -Range:  0-300
+
+KUO2AsO4
+       KUO2AsO4 +2.0000 H+  =  + 1.0000 H2AsO4- + 1.0000 K+ + 1.0000 UO2++
+        log_k           -4.1741
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	KUO2AsO4
+#	Enthalpy of formation:	0 kcal/mol
+
+Kainite
+        KMgClSO4:3H2O  =  + 1.0000 Cl- + 1.0000 K+ + 1.0000 Mg++ + 1.0000 SO4-- + 3.0000 H2O
+        log_k           -0.3114
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Kainite
+#	Enthalpy of formation:	0 kcal/mol
+
+Kalicinite
+        KHCO3  =  + 1.0000 HCO3- + 1.0000 K+
+        log_k           0.2837
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Kalicinite
+#	Enthalpy of formation:	0 kcal/mol
+
+Kalsilite
+        KAlSiO4 +4.0000 H+  =  + 1.0000 Al+++ + 1.0000 K+ + 1.0000 SiO2 + 2.0000 H2O
+        log_k           10.8987
+	-delta_H	-108.583	kJ/mol	# Calculated enthalpy of reaction	Kalsilite
+#	Enthalpy of formation:	-509.408 kcal/mol
+        -analytic -6.7595e+000 -7.4301e-003 6.5380e+003 1.8999e-001 -2.2880e+005
+#       -Range:  0-300
+
+Kaolinite
+        Al2Si2O5(OH)4 +6.0000 H+  =  + 2.0000 Al+++ + 2.0000 SiO2 + 5.0000 H2O
+        log_k           6.8101
+	-delta_H	-151.779	kJ/mol	# Calculated enthalpy of reaction	Kaolinite
+#	Enthalpy of formation:	-982.221 kcal/mol
+        -analytic 1.6835e+001 -7.8939e-003 7.7636e+003 -1.2190e+001 -3.2354e+005
+#       -Range:  0-300
+
+Karelianite
+        V2O3 +6.0000 H+  =  + 2.0000 V+++ + 3.0000 H2O
+        log_k           9.9424
+	-delta_H	-160.615	kJ/mol	# Calculated enthalpy of reaction	Karelianite
+#	Enthalpy of formation:	-1218.98 kJ/mol
+        -analytic -2.7961e+001 -7.1499e-003 6.7749e+003 5.8146e+000 2.6039e+005
+#       -Range:  0-300
+
+Kasolite
+        Pb(UO2)SiO4:H2O +4.0000 H+  =  + 1.0000 Pb++ + 1.0000 SiO2 + 1.0000 UO2++ + 3.0000 H2O
+        log_k           7.2524
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Kasolite
+#	Enthalpy of formation:	0 kcal/mol
+
+Katoite
+        Ca3Al2H12O12 +12.0000 H+  =  + 2.0000 Al+++ + 3.0000 Ca++ + 12.0000 H2O
+        log_k           78.9437
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Katoite
+#	Enthalpy of formation:	0 kcal/mol
+
+Kieserite
+        MgSO4:H2O  =  + 1.0000 H2O + 1.0000 Mg++ + 1.0000 SO4--
+        log_k           -0.2670
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Kieserite
+#	Enthalpy of formation:	0 kcal/mol
+
+Klockmannite
+        CuSe  =  + 1.0000 Cu++ + 1.0000 Se--
+        log_k           -41.6172
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Klockmannite
+#	Enthalpy of formation:	-10 kcal/mol
+        -analytic -2.3021e+001 -2.1458e-003 -8.5938e+003 4.3900e+000 -1.4593e+002
+#       -Range:  0-200
+
+Krutaite
+        CuSe2 +1.0000 H2O  =  + 0.5000 O2 + 1.0000 Cu++ + 2.0000 H+ + 2.0000 Se--
+        log_k           -107.6901
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Krutaite
+#	Enthalpy of formation:	-11.5 kcal/mol
+        -analytic -3.7735e+001 -8.7548e-004 -2.6352e+004 7.5528e+000 -4.4749e+002
+#       -Range:  0-200
+
+Kyanite
+        Al2SiO5 +6.0000 H+  =  + 1.0000 SiO2 + 2.0000 Al+++ + 3.0000 H2O
+        log_k           15.6740
+	-delta_H	-230.919	kJ/mol	# Calculated enthalpy of reaction	Kyanite
+#	Enthalpy of formation:	-616.897 kcal/mol
+        -analytic -7.3335e+001 -3.2853e-002 1.2166e+004 2.3412e+001 1.8986e+002
+#       -Range:  0-300
+
+La
+       La +3.0000 H+ +0.7500 O2  =  + 1.0000 La+++ + 1.5000 H2O
+        log_k           184.7155
+	-delta_H	-1129.26	kJ/mol	# Calculated enthalpy of reaction	La
+#	Enthalpy of formation:	0 kJ/mol
+        -analytic -5.9508e+001 -2.7578e-002 5.9327e+004 2.1589e+001 9.2577e+002
+#       -Range:  0-300
+
+La(OH)3
+       La(OH)3 +3.0000 H+  =  + 1.0000 La+++ + 3.0000 H2O
+        log_k           20.2852
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	La(OH)3
+#	Enthalpy of formation:	0 kcal/mol
+
+La(OH)3(am)
+       La(OH)3 +3.0000 H+  =  + 1.0000 La+++ + 3.0000 H2O
+        log_k           23.4852
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	La(OH)3(am)
+#	Enthalpy of formation:	0 kcal/mol
+
+La2(CO3)3:8H2O
+       La2(CO3)3:8H2O +3.0000 H+  =  + 2.0000 La+++ + 3.0000 HCO3- + 8.0000 H2O
+        log_k           -4.3136
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	La2(CO3)3:8H2O
+#	Enthalpy of formation:	0 kcal/mol
+
+La2O3
+       La2O3 +6.0000 H+  =  + 2.0000 La+++ + 3.0000 H2O
+        log_k           66.2000
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	La2O3
+#	Enthalpy of formation:	0 kcal/mol
+
+LaCl3
+       LaCl3  =  + 1.0000 La+++ + 3.0000 Cl-
+        log_k           14.4000
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	LaCl3
+#	Enthalpy of formation:	0 kcal/mol
+
+LaCl3:7H2O
+       LaCl3:7H2O  =  + 1.0000 La+++ + 3.0000 Cl- + 7.0000 H2O
+        log_k           4.7000
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	LaCl3:7H2O
+#	Enthalpy of formation:	0 kcal/mol
+
+LaF3:.5H2O
+       LaF3:.5H2O  =  + 0.5000 H2O + 1.0000 La+++ + 3.0000 F-
+        log_k           -18.7000
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	LaF3:.5H2O
+#	Enthalpy of formation:	0 kcal/mol
+
+LaPO4:10H2O
+       LaPO4:10H2O +1.0000 H+  =  + 1.0000 HPO4-- + 1.0000 La+++ + 10.0000 H2O
+        log_k           -12.3782
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	LaPO4:10H2O
+#	Enthalpy of formation:	0 kcal/mol
+
+Lammerite
+        Cu3(AsO4)2 +4.0000 H+  =  + 2.0000 H2AsO4- + 3.0000 Cu++
+        log_k           1.5542
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Lammerite
+#	Enthalpy of formation:	0 kcal/mol
+Lanarkite
+        Pb2(SO4)O +2.0000 H+  =  + 1.0000 H2O + 1.0000 SO4-- + 2.0000 Pb++
+        log_k           -0.4692
+	-delta_H	-22.014	kJ/mol	# Calculated enthalpy of reaction	Lanarkite
+#	Enthalpy of formation:	-1171.59 kJ/mol
+        -analytic 5.1071e+000 -1.6655e-002 0.0000e+000 0.0000e+000 -5.5660e+004
+#       -Range:  0-200
+
+Lansfordite
+        MgCO3:5H2O +1.0000 H+  =  + 1.0000 HCO3- + 1.0000 Mg++ + 5.0000 H2O
+        log_k           4.8409
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Lansfordite
+#	Enthalpy of formation:	0 kcal/mol
+
+Larnite
+        Ca2SiO4 +4.0000 H+  =  + 1.0000 SiO2 + 2.0000 Ca++ + 2.0000 H2O
+        log_k           38.4665
+	-delta_H	-227.061	kJ/mol	# Calculated enthalpy of reaction	Larnite
+#	Enthalpy of formation:	-551.74 kcal/mol
+        -analytic 2.6900e+001 -2.1833e-003 1.0900e+004 -9.5257e+000 -7.2537e+004
+#       -Range:  0-300
+
+Laumontite
+        CaAl2Si4O12:4H2O +8.0000 H+  =  + 1.0000 Ca++ + 2.0000 Al+++ + 4.0000 SiO2 + 8.0000 H2O
+        log_k           13.6667
+	-delta_H	-184.657	kJ/mol	# Calculated enthalpy of reaction	Laumontite
+#	Enthalpy of formation:	-1728.66 kcal/mol
+        -analytic 1.1904e+000 8.1763e-003 1.9005e+004 -1.4561e+001 -1.5851e+006
+#       -Range:  0-300
+
+Laurite
+        RuS2  =  + 1.0000 Ru++ + 1.0000 S2--
+        log_k           -73.2649
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Laurite
+#	Enthalpy of formation:	-199.586 kJ/mol
+
+Lawrencite
+        FeCl2  =  + 1.0000 Fe++ + 2.0000 Cl-
+        log_k           9.0945
+	-delta_H	-84.7665	kJ/mol	# Calculated enthalpy of reaction	Lawrencite
+#	Enthalpy of formation:	-341.65 kJ/mol
+        -analytic -2.2798e+002 -8.1819e-002 9.2620e+003 9.3097e+001 1.4459e+002
+#       -Range:  0-300
+
+Lawsonite
+        CaAl2Si2O7(OH)2:H2O +8.0000 H+  =  + 1.0000 Ca++ + 2.0000 Al+++ + 2.0000 SiO2 + 6.0000 H2O
+        log_k           22.2132
+	-delta_H	-244.806	kJ/mol	# Calculated enthalpy of reaction	Lawsonite
+#	Enthalpy of formation:	-1158.1 kcal/mol
+        -analytic 1.3995e+001 -1.7668e-002 1.0119e+004 -8.3100e+000 1.5789e+002
+#       -Range:  0-300
+
+Leonite
+        K2Mg(SO4)2:4H2O  =  + 1.0000 Mg++ + 2.0000 K+ + 2.0000 SO4-- + 4.0000 H2O
+        log_k           -4.1123
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Leonite
+#	Enthalpy of formation:	0 kcal/mol
+
+Li
+       Li +1.0000 H+ +0.2500 O2  =  + 0.5000 H2O + 1.0000 Li+
+        log_k           72.7622
+	-delta_H	-418.339	kJ/mol	# Calculated enthalpy of reaction	Li
+#	Enthalpy of formation:	0 kJ/mol
+        -analytic -1.0227e+002 -1.8118e-002 2.6262e+004 3.8056e+001 -1.6166e+005
+#       -Range:  0-300
+
+Li2Se
+       Li2Se +1.5000 O2  =  + 1.0000 SeO3-- + 2.0000 Li+
+        log_k           102.8341
+	-delta_H	-646.236	kJ/mol	# Calculated enthalpy of reaction	Li2Se
+#	Enthalpy of formation:	-96 kcal/mol
+        -analytic 1.1933e+002 -6.9663e-003 2.7509e+004 -4.3124e+001 4.6710e+002
+#       -Range:  0-200
+
+Li2UO4
+       Li2UO4 +4.0000 H+  =  + 1.0000 UO2++ + 2.0000 H2O + 2.0000 Li+
+        log_k           27.8421
+	-delta_H	-179.384	kJ/mol	# Calculated enthalpy of reaction	Li2UO4
+#	Enthalpy of formation:	-1968.2 kJ/mol
+        -analytic -1.4470e+002 -1.2024e-002 1.4899e+004 5.0984e+001 2.5306e+002
+#       -Range:  0-200
+
+LiUO2AsO4
+       LiUO2AsO4 +2.0000 H+  =  + 1.0000 H2AsO4- + 1.0000 Li+ + 1.0000 UO2++
+        log_k           -0.7862
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	LiUO2AsO4
+#	Enthalpy of formation:	0 kcal/mol
+
+Lime
+        CaO +2.0000 H+  =  + 1.0000 Ca++ + 1.0000 H2O
+        log_k           32.5761
+	-delta_H	-193.832	kJ/mol	# Calculated enthalpy of reaction	Lime
+#	Enthalpy of formation:	-151.79 kcal/mol
+        -analytic -7.2686e+001 -1.7654e-002 1.2199e+004 2.8128e+001 1.9037e+002
+#       -Range:  0-300
+
+Linnaeite
+        Co3S4 +4.0000 H+  =  + 1.0000 Co++ + 2.0000 Co+++ + 4.0000 HS-
+        log_k           -106.9017
+	-delta_H	420.534	kJ/mol	# Calculated enthalpy of reaction	Linnaeite
+#	Enthalpy of formation:	-85.81 kcal/mol
+        -analytic -6.0034e+002 -2.0179e-001 -9.2145e+003 2.3618e+002 -1.4361e+002
+#       -Range:  0-300
+
+Litharge
+        PbO +2.0000 H+  =  + 1.0000 H2O + 1.0000 Pb++
+        log_k           12.6388
+	-delta_H	-65.9118	kJ/mol	# Calculated enthalpy of reaction	Litharge
+#	Enthalpy of formation:	-219.006 kJ/mol
+        -analytic -1.8683e+001 -2.0211e-003 4.1876e+003 7.2239e+000 7.1118e+001
+#       -Range:  0-200
+
+Lopezite
+        K2Cr2O7 +1.0000 H2O  =  + 2.0000 CrO4-- + 2.0000 H+ + 2.0000 K+
+        log_k           -17.4366
+	-delta_H	81.9227	kJ/mol	# Calculated enthalpy of reaction	Lopezite
+#	Enthalpy of formation:	-493.003 kcal/mol
+        -analytic 7.8359e+001 -2.2908e-002 -9.3812e+003 -2.3245e+001 -1.5933e+002
+#       -Range:  0-200
+
+Lu
+       Lu +3.0000 H+ +0.7500 O2  =  + 1.0000 Lu+++ + 1.5000 H2O
+        log_k           181.3437
+	-delta_H	-1122.15	kJ/mol	# Calculated enthalpy of reaction	Lu
+#	Enthalpy of formation:	0 kJ/mol
+        -analytic -6.8950e+001 -2.8643e-002 5.9209e+004 2.4332e+001 9.2392e+002
+#       -Range:  0-300
+
+Lu(OH)3
+       Lu(OH)3 +3.0000 H+  =  + 1.0000 Lu+++ + 3.0000 H2O
+        log_k           14.4852
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Lu(OH)3
+#	Enthalpy of formation:	0 kcal/mol
+
+Lu(OH)3(am)
+       Lu(OH)3 +3.0000 H+  =  + 1.0000 Lu+++ + 3.0000 H2O
+        log_k           18.9852
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Lu(OH)3(am)
+#	Enthalpy of formation:	0 kcal/mol
+
+Lu2(CO3)3
+       Lu2(CO3)3 +3.0000 H+  =  + 2.0000 Lu+++ + 3.0000 HCO3-
+        log_k           -2.0136
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Lu2(CO3)3
+#	Enthalpy of formation:	0 kcal/mol
+
+Lu2O3
+       Lu2O3 +6.0000 H+  =  + 2.0000 Lu+++ + 3.0000 H2O
+        log_k           45.0000
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Lu2O3
+#	Enthalpy of formation:	0 kcal/mol
+
+LuF3:.5H2O
+       LuF3:.5H2O  =  + 0.5000 H2O + 1.0000 Lu+++ + 3.0000 F-
+        log_k           -15.9000
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	LuF3:.5H2O
+#	Enthalpy of formation:	0 kcal/mol
+
+LuPO4:10H2O
+       LuPO4:10H2O +1.0000 H+  =  + 1.0000 HPO4-- + 1.0000 Lu+++ + 10.0000 H2O
+        log_k           -11.6782
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	LuPO4:10H2O
+#	Enthalpy of formation:	0 kcal/mol
+
+Magnesiochromite
+        MgCr2O4 +8.0000 H+  =  + 1.0000 Mg++ + 2.0000 Cr+++ + 4.0000 H2O
+        log_k           21.6927
+	-delta_H	-302.689	kJ/mol	# Calculated enthalpy of reaction	Magnesiochromite
+#	Enthalpy of formation:	-1783.6 kJ/mol
+        -analytic -1.7376e+002 -8.7429e-003 2.1600e+004 5.0762e+001 3.6685e+002
+#       -Range:  0-200
+
+Magnesite
+        MgCO3 +1.0000 H+  =  + 1.0000 HCO3- + 1.0000 Mg++
+        log_k           2.2936
+	-delta_H	-44.4968	kJ/mol	# Calculated enthalpy of reaction	Magnesite
+#	Enthalpy of formation:	-265.63 kcal/mol
+        -analytic -1.6665e+002 -4.9469e-002 6.4344e+003 6.5506e+001 1.0045e+002
+#       -Range:  0-300
+
+Magnetite
+        Fe3O4 +8.0000 H+  =  + 1.0000 Fe++ + 2.0000 Fe+++ + 4.0000 H2O
+        log_k           10.4724
+	-delta_H	-216.597	kJ/mol	# Calculated enthalpy of reaction	Magnetite
+#	Enthalpy of formation:	-267.25 kcal/mol
+        -analytic -3.0510e+002 -7.9919e-002 1.8709e+004 1.1178e+002 2.9203e+002
+#       -Range:  0-300
+
+Malachite
+        Cu2CO3(OH)2 +3.0000 H+  =  + 1.0000 HCO3- + 2.0000 Cu++ + 2.0000 H2O
+        log_k           5.9399
+	-delta_H	-76.2827	kJ/mol	# Calculated enthalpy of reaction	Malachite
+#	Enthalpy of formation:	-251.9 kcal/mol
+        -analytic -2.7189e+002 -6.9454e-002 1.1451e+004 1.0511e+002 1.7877e+002
+#       -Range:  0-300
+
+Manganite
+        MnO(OH) +3.0000 H+  =  + 1.0000 Mn+++ + 2.0000 H2O
+        log_k           -0.1646
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Manganite
+#	Enthalpy of formation:	0 kcal/mol
+
+Manganosite
+        MnO +2.0000 H+  =  + 1.0000 H2O + 1.0000 Mn++
+        log_k           17.9240
+	-delta_H	-121.215	kJ/mol	# Calculated enthalpy of reaction	Manganosite
+#	Enthalpy of formation:	-92.07 kcal/mol
+        -analytic -8.4114e+001 -1.8490e-002 8.7792e+003 3.1561e+001 1.3702e+002
+#       -Range:  0-300
+
+Margarite
+        CaAl4Si2O10(OH)2 +14.0000 H+  =  + 1.0000 Ca++ + 2.0000 SiO2 + 4.0000 Al+++ + 8.0000 H2O
+        log_k           41.0658
+	-delta_H	-522.192	kJ/mol	# Calculated enthalpy of reaction	Margarite
+#	Enthalpy of formation:	-1485.8 kcal/mol
+        -analytic -2.3138e+002 -8.2788e-002 3.0154e+004 7.9148e+001 4.7060e+002
+#       -Range:  0-300
+
+Massicot
+        PbO +2.0000 H+  =  + 1.0000 H2O + 1.0000 Pb++
+        log_k           12.8210
+	-delta_H	-67.6078	kJ/mol	# Calculated enthalpy of reaction	Massicot
+#	Enthalpy of formation:	-217.31 kJ/mol
+        -analytic -1.8738e+001 -2.0125e-003 4.2739e+003 7.2018e+000 7.2584e+001
+#       -Range:  0-200
+
+Matlockite
+        PbFCl  =  + 1.0000 Cl- + 1.0000 F- + 1.0000 Pb++
+        log_k           -9.4300
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Matlockite
+#	Enthalpy of formation:	0 kcal/mol
+
+Maximum_Microcline
+        KAlSi3O8 +4.0000 H+  =  + 1.0000 Al+++ + 1.0000 K+ + 2.0000 H2O + 3.0000 SiO2
+        log_k           -0.2753
+	-delta_H	-23.9408	kJ/mol	# Calculated enthalpy of reaction	Maximum_Microcline
+#	Enthalpy of formation:	-949.188 kcal/mol
+        -analytic -9.4387e+000 1.3561e-002 1.2656e+004 -7.4925e+000 -1.6795e+006
+#       -Range:  0-300
+
+Mayenite
+        Ca12Al14O33 +66.0000 H+  =  + 12.0000 Ca++ + 14.0000 Al+++ + 33.0000 H2O
+        log_k           494.2199
+	-delta_H	-4056.77	kJ/mol	# Calculated enthalpy of reaction	Mayenite
+#	Enthalpy of formation:	-4644 kcal/mol
+        -analytic -1.4778e+003 -2.9898e-001 2.4918e+005 4.9518e+002 4.2319e+003
+#       -Range:  0-200
+
+Melanterite
+        FeSO4:7H2O  =  + 1.0000 Fe++ + 1.0000 SO4-- + 7.0000 H2O
+        log_k           -2.3490
+	-delta_H	11.7509	kJ/mol	# Calculated enthalpy of reaction	Melanterite
+#	Enthalpy of formation:	-3014.48 kJ/mol
+        -analytic -2.6230e+002 -7.2469e-002 6.5854e+003 1.0484e+002 1.0284e+002
+#       -Range:  0-300
+
+Mercallite
+        KHSO4  =  + 1.0000 H+ + 1.0000 K+ + 1.0000 SO4--
+        log_k           -1.4389
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Mercallite
+#	Enthalpy of formation:	0 kcal/mol
+
+Merwinite
+        MgCa3(SiO4)2 +8.0000 H+  =  + 1.0000 Mg++ + 2.0000 SiO2 + 3.0000 Ca++ + 4.0000 H2O
+        log_k           68.5140
+	-delta_H	-430.069	kJ/mol	# Calculated enthalpy of reaction	Merwinite
+#	Enthalpy of formation:	-1090.8 kcal/mol
+        -analytic -2.2524e+002 -4.2525e-002 3.5619e+004 7.9984e+001 -9.8259e+005
+#       -Range:  0-300
+
+Mesolite
+        Na.676Ca.657Al1.99Si3.01O10:2.647H2O +7.9600 H+  =  + 0.6570 Ca++ + 0.6760 Na+ + 1.9900 Al+++ + 3.0100 SiO2 + 6.6270 H2O
+        log_k           13.6191
+	-delta_H	-179.744	kJ/mol	# Calculated enthalpy of reaction	Mesolite
+#	Enthalpy of formation:	-5947.05 kJ/mol
+        -analytic 7.1993e+000 5.9356e-003 1.4717e+004 -1.3627e+001 -9.8863e+005
+#       -Range:  0-300
+
+Metacinnabar
+        HgS +1.0000 H+  =  + 1.0000 HS- + 1.0000 Hg++
+        log_k           -38.5979
+	-delta_H	203.426	kJ/mol	# Calculated enthalpy of reaction	Metacinnabar
+#	Enthalpy of formation:	-11.8 kcal/mol
+        -analytic -1.5399e+002 -4.6740e-002 -6.7875e+003 6.1456e+001 -1.0587e+002
+#       -Range:  0-300
+
+Mg
+       Mg +2.0000 H+ +0.5000 O2  =  + 1.0000 H2O + 1.0000 Mg++
+        log_k           122.5365
+	-delta_H	-745.731	kJ/mol	# Calculated enthalpy of reaction	Mg
+#	Enthalpy of formation:	0 kJ/mol
+        -analytic -6.5988e+001 -1.9356e-002 4.0318e+004 2.3862e+001 6.2914e+002
+#       -Range:  0-300
+
+Mg1.25SO4(OH)0.5:0.5H2O
+       Mg1.25SO4(OH)0.5:0.5H2O +0.5000 H+  =  + 1.0000 H2O + 1.0000 SO4-- + 1.2500 Mg++
+        log_k           5.2600
+	-delta_H	-97.1054	kJ/mol	# Calculated enthalpy of reaction	Mg1.25SO4(OH)0.5:0.5H2O
+#	Enthalpy of formation:	-401.717 kcal/mol
+        -analytic -2.6791e+002 -8.7078e-002 1.1090e+004 1.0583e+002 1.7312e+002
+#       -Range:  0-300
+
+Mg1.5SO4(OH)
+       Mg1.5SO4(OH) +1.0000 H+  =  + 1.0000 H2O + 1.0000 SO4-- + 1.5000 Mg++
+        log_k           9.2551
+	-delta_H	-125.832	kJ/mol	# Calculated enthalpy of reaction	Mg1.5SO4(OH)
+#	Enthalpy of formation:	-422.693 kcal/mol
+        -analytic -2.8698e+002 -9.1970e-002 1.3088e+004 1.1304e+002 2.0432e+002
+#       -Range:  0-300
+
+Mg2V2O7
+       Mg2V2O7 +1.0000 H2O  =  + 2.0000 H+ + 2.0000 Mg++ + 2.0000 VO4---
+        log_k           -30.9025
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Mg2V2O7
+#	Enthalpy of formation:	-2836.23 kJ/mol
+
+MgBr2
+       MgBr2  =  + 1.0000 Mg++ + 2.0000 Br-
+        log_k           28.5302
+	-delta_H	-190.15	kJ/mol	# Calculated enthalpy of reaction	MgBr2
+#	Enthalpy of formation:	-124 kcal/mol
+        -analytic -2.1245e+002 -7.6168e-002 1.4466e+004 8.6940e+001 2.2579e+002
+#       -Range:  0-300
+
+MgBr2:6H2O
+       MgBr2:6H2O  =  + 1.0000 Mg++ + 2.0000 Br- + 6.0000 H2O
+        log_k           5.1656
+	-delta_H	-14.2682	kJ/mol	# Calculated enthalpy of reaction	MgBr2:6H2O
+#	Enthalpy of formation:	-2409.73 kJ/mol
+        -analytic -1.3559e+002 -1.6479e-002 5.8571e+003 5.0924e+001 9.9508e+001
+#       -Range:  0-200
+
+MgCl2:2H2O
+       MgCl2:2H2O  =  + 1.0000 Mg++ + 2.0000 Cl- + 2.0000 H2O
+        log_k           12.7763
+	-delta_H	-92.0895	kJ/mol	# Calculated enthalpy of reaction	MgCl2:2H2O
+#	Enthalpy of formation:	-1279.71 kJ/mol
+        -analytic -2.5409e+002 -8.1413e-002 1.0941e+004 1.0281e+002 1.7080e+002
+#       -Range:  0-300
+
+MgCl2:4H2O
+       MgCl2:4H2O  =  + 1.0000 Mg++ + 2.0000 Cl- + 4.0000 H2O
+        log_k           7.3581
+	-delta_H	-44.4602	kJ/mol	# Calculated enthalpy of reaction	MgCl2:4H2O
+#	Enthalpy of formation:	-1899.01 kJ/mol
+        -analytic -2.7604e+002 -8.1648e-002 9.5501e+003 1.1140e+002 1.4910e+002
+#       -Range:  0-300
+
+MgCl2:H2O
+       MgCl2:H2O  =  + 1.0000 H2O + 1.0000 Mg++ + 2.0000 Cl-
+        log_k           16.1187
+	-delta_H	-119.326	kJ/mol	# Calculated enthalpy of reaction	MgCl2:H2O
+#	Enthalpy of formation:	-966.631 kJ/mol
+        -analytic -2.4414e+002 -8.1310e-002 1.1862e+004 9.8878e+001 1.8516e+002
+#       -Range:  0-300
+
+MgOHCl
+       MgOHCl +1.0000 H+  =  + 1.0000 Cl- + 1.0000 H2O + 1.0000 Mg++
+        log_k           15.9138
+	-delta_H	-118.897	kJ/mol	# Calculated enthalpy of reaction	MgOHCl
+#	Enthalpy of formation:	-191.2 kcal/mol
+        -analytic -1.6614e+002 -4.9715e-002 1.0311e+004 6.5578e+001 1.6093e+002
+#       -Range:  0-300
+
+MgSO4
+       MgSO4  =  + 1.0000 Mg++ + 1.0000 SO4--
+        log_k           4.8781
+	-delta_H	-90.6421	kJ/mol	# Calculated enthalpy of reaction	MgSO4
+#	Enthalpy of formation:	-1284.92 kJ/mol
+        -analytic -2.2439e+002 -7.9688e-002 9.3058e+003 8.9622e+001 1.4527e+002
+#       -Range:  0-300
+
+MgSeO3
+       MgSeO3  =  + 1.0000 Mg++ + 1.0000 SeO3--
+        log_k           1.7191
+	-delta_H	-74.9647	kJ/mol	# Calculated enthalpy of reaction	MgSeO3
+#	Enthalpy of formation:	-215.15 kcal/mol
+        -analytic -2.2593e+002 -8.1045e-002 8.4609e+003 9.0278e+001 1.3209e+002
+#       -Range:  0-300
+
+MgSeO3:6H2O
+       MgSeO3:6H2O  =  + 1.0000 Mg++ + 1.0000 SeO3-- + 6.0000 H2O
+        log_k           -3.4222
+	-delta_H	11.7236	kJ/mol	# Calculated enthalpy of reaction	MgSeO3:6H2O
+#	Enthalpy of formation:	-645.771 kcal/mol
+        -analytic -1.2807e+002 -1.5418e-002 4.0565e+003 4.6728e+001 6.8929e+001
+#       -Range:  0-200
+
+MgUO4
+       MgUO4 +4.0000 H+  =  + 1.0000 Mg++ + 1.0000 UO2++ + 2.0000 H2O
+        log_k           23.0023
+	-delta_H	-199.336	kJ/mol	# Calculated enthalpy of reaction	MgUO4
+#	Enthalpy of formation:	-1857.3 kJ/mol
+        -analytic -9.9954e+001 -2.0142e-002 1.3078e+004 3.4386e+001 2.0410e+002
+#       -Range:  0-300
+
+MgV2O6
+       MgV2O6 +2.0000 H2O  =  + 1.0000 Mg++ + 2.0000 VO4--- + 4.0000 H+
+        log_k           -45.8458
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	MgV2O6
+#	Enthalpy of formation:	-2201.88 kJ/mol
+
+Millerite
+        NiS +1.0000 H+  =  + 1.0000 HS- + 1.0000 Ni++
+        log_k           -8.0345
+	-delta_H	12.089	kJ/mol	# Calculated enthalpy of reaction	Millerite
+#	Enthalpy of formation:	-82.171 kJ/mol
+        -analytic -1.4848e+002 -4.8834e-002 2.6981e+003 5.8976e+001 4.2145e+001
+#       -Range:  0-300
+
+Minium
+        Pb3O4 +8.0000 H+  =  + 1.0000 Pb++++ + 2.0000 Pb++ + 4.0000 H2O
+        log_k           16.2585
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Minium
+#	Enthalpy of formation:	-718.493 kJ/mol
+
+Minnesotaite
+        Fe3Si4O10(OH)2 +6.0000 H+  =  + 3.0000 Fe++ + 4.0000 H2O + 4.0000 SiO2
+        log_k           13.9805
+	-delta_H	-105.211	kJ/mol	# Calculated enthalpy of reaction	Minnesotaite
+#	Enthalpy of formation:	-1153.37 kcal/mol
+        -analytic -1.8812e+001 1.7261e-002 1.9804e+004 -6.4410e+000 -2.0433e+006
+#       -Range:  0-300
+
+Mirabilite
+        Na2SO4:10H2O  =  + 1.0000 SO4-- + 2.0000 Na+ + 10.0000 H2O
+        log_k           -1.1398
+	-delta_H	79.4128	kJ/mol	# Calculated enthalpy of reaction	Mirabilite
+#	Enthalpy of formation:	-4328 kJ/mol
+        -analytic -2.1877e+002 -3.6692e-003 5.9214e+003 8.0361e+001 1.0063e+002
+#       -Range:  0-200
+
+Misenite
+        K8H6(SO4)7  =  + 6.0000 H+ + 7.0000 SO4-- + 8.0000 K+
+        log_k           -11.0757
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Misenite
+#	Enthalpy of formation:	0 kcal/mol
+
+Mn
+       Mn +2.0000 H+ +0.5000 O2  =  + 1.0000 H2O + 1.0000 Mn++
+        log_k           82.9505
+	-delta_H	-500.369	kJ/mol	# Calculated enthalpy of reaction	Mn
+#	Enthalpy of formation:	0 kJ/mol
+        -analytic -6.5558e+001 -2.0429e-002 2.7571e+004 2.5098e+001 4.3024e+002
+#       -Range:  0-300
+
+Mn(OH)2(am)
+       Mn(OH)2 +2.0000 H+  =  + 1.0000 Mn++ + 2.0000 H2O
+        log_k           15.3102
+	-delta_H	-97.1779	kJ/mol	# Calculated enthalpy of reaction	Mn(OH)2(am)
+#	Enthalpy of formation:	-695.096 kJ/mol
+        -analytic -7.8518e+001 -7.5357e-003 8.0198e+003 2.7955e+001 1.3621e+002
+#       -Range:  0-200
+
+Mn(OH)3
+       Mn(OH)3 +3.0000 H+  =  + 1.0000 Mn+++ + 3.0000 H2O
+        log_k           6.3412
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Mn(OH)3
+#	Enthalpy of formation:	0 kcal/mol
+
+Mn3(PO4)2
+       Mn3(PO4)2 +2.0000 H+  =  + 2.0000 HPO4-- + 3.0000 Mn++
+        log_k           0.8167
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Mn3(PO4)2
+#	Enthalpy of formation:	0 kcal/mol
+
+MnCl2:2H2O
+       MnCl2:2H2O  =  + 1.0000 Mn++ + 2.0000 Cl- + 2.0000 H2O
+        log_k           4.0067
+	-delta_H	-34.4222	kJ/mol	# Calculated enthalpy of reaction	MnCl2:2H2O
+#	Enthalpy of formation:	-1092.01 kJ/mol
+        -analytic -6.2823e+001 -2.3959e-002 2.9931e+003 2.5834e+001 5.0850e+001
+#       -Range:  0-200
+
+MnCl2:4H2O
+       MnCl2:4H2O  =  + 1.0000 Mn++ + 2.0000 Cl- + 4.0000 H2O
+        log_k           2.7563
+	-delta_H	-10.7019	kJ/mol	# Calculated enthalpy of reaction	MnCl2:4H2O
+#	Enthalpy of formation:	-1687.41 kJ/mol
+        -analytic -1.1049e+002 -2.3376e-002 4.0458e+003 4.3097e+001 6.8742e+001
+#       -Range:  0-200
+
+MnCl2:H2O
+       MnCl2:H2O  =  + 1.0000 H2O + 1.0000 Mn++ + 2.0000 Cl-
+        log_k           5.5517
+	-delta_H	-50.8019	kJ/mol	# Calculated enthalpy of reaction	MnCl2:H2O
+#	Enthalpy of formation:	-789.793 kJ/mol
+        -analytic -4.5051e+001 -2.5923e-002 2.8739e+003 1.9674e+001 4.8818e+001
+#       -Range:  0-200
+
+MnHPO4
+       MnHPO4  =  + 1.0000 HPO4-- + 1.0000 Mn++
+        log_k           -12.9470
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	MnHPO4
+#	Enthalpy of formation:	0 kcal/mol
+
+MnO2(gamma)
+       MnO2  =  + 0.5000 Mn++ + 0.5000 MnO4--
+        log_k           -16.1261
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	MnO2(gamma)
+#	Enthalpy of formation:	0 kcal/mol
+
+MnSO4
+       MnSO4  =  + 1.0000 Mn++ + 1.0000 SO4--
+        log_k           2.6561
+	-delta_H	-64.8718	kJ/mol	# Calculated enthalpy of reaction	MnSO4
+#	Enthalpy of formation:	-1065.33 kJ/mol
+        -analytic -2.3088e+002 -8.2694e-002 8.1653e+003 9.3256e+001 1.2748e+002
+#       -Range:  0-300
+
+MnSe
+       MnSe  =  + 1.0000 Mn++ + 1.0000 Se--
+        log_k           -10.6848
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	MnSe
+#	Enthalpy of formation:	-37 kcal/mol
+        -analytic -5.9960e+001 -1.5963e-002 1.2813e+003 2.0095e+001 2.0010e+001
+#       -Range:  0-300
+
+MnSeO3
+       MnSeO3  =  + 1.0000 Mn++ + 1.0000 SeO3--
+        log_k           -7.2700
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	MnSeO3
+#	Enthalpy of formation:	0 kcal/mol
+
+MnSeO3:2H2O
+       MnSeO3:2H2O  =  + 1.0000 Mn++ + 1.0000 SeO3-- + 2.0000 H2O
+        log_k           -6.3219
+	-delta_H	14.0792	kJ/mol	# Calculated enthalpy of reaction	MnSeO3:2H2O
+#	Enthalpy of formation:	-314.423 kcal/mol
+        -analytic -4.3625e+001 -2.0426e-002 -2.5368e+002 1.7876e+001 -4.2927e+000
+#       -Range:  0-200
+
+MnV2O6
+       MnV2O6 +2.0000 H2O  =  + 1.0000 Mn++ + 2.0000 VO4--- + 4.0000 H+
+        log_k           -52.0751
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	MnV2O6
+#	Enthalpy of formation:	-447.9 kcal/mol
+
+Mo
+       Mo +1.5000 O2 +1.0000 H2O  =  + 1.0000 MoO4-- + 2.0000 H+
+        log_k           109.3230
+	-delta_H	-693.845	kJ/mol	# Calculated enthalpy of reaction	Mo
+#	Enthalpy of formation:	0 kJ/mol
+        -analytic -2.0021e+002 -8.3006e-002 4.1629e+004 8.0219e+001 -3.4570e+005
+#       -Range:  0-300
+
+MoSe2
+       MoSe2 +3.0000 H2O +0.5000 O2  =  + 1.0000 MoO4-- + 2.0000 Se-- + 6.0000 H+
+        log_k           -55.1079
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	MoSe2
+#	Enthalpy of formation:	-47 kcal/mol
+        -analytic 1.3882e+002 -1.8590e-003 -1.7231e+004 -5.4797e+001 -2.9265e+002
+#       -Range:  0-200
+
+Modderite
+        CoAs +3.0000 H+  =  + 1.0000 AsH3 + 1.0000 Co+++
+        log_k           -49.5512
+	-delta_H	189.016	kJ/mol	# Calculated enthalpy of reaction	Modderite
+#	Enthalpy of formation:	-12.208 kcal/mol
+
+Molysite
+        FeCl3  =  + 1.0000 Fe+++ + 3.0000 Cl-
+        log_k           13.5517
+	-delta_H	-151.579	kJ/mol	# Calculated enthalpy of reaction	Molysite
+#	Enthalpy of formation:	-399.24 kJ/mol
+        -analytic -3.1810e+002 -1.2357e-001 1.3860e+004 1.3010e+002 2.1637e+002
+#       -Range:  0-300
+
+Monohydrocalcite
+        CaCO3:H2O +1.0000 H+  =  + 1.0000 Ca++ + 1.0000 H2O + 1.0000 HCO3-
+        log_k           2.6824
+	-delta_H	-20.5648	kJ/mol	# Calculated enthalpy of reaction	Monohydrocalcite
+#	Enthalpy of formation:	-1498.29 kJ/mol
+        -analytic -7.2614e+001 -1.7217e-002 3.1850e+003 2.8185e+001 5.4111e+001
+#       -Range:  0-200
+
+Monteponite
+        CdO +2.0000 H+  =  + 1.0000 Cd++ + 1.0000 H2O
+        log_k           15.0972
+	-delta_H	-103.386	kJ/mol	# Calculated enthalpy of reaction	Monteponite
+#	Enthalpy of formation:	-258.35 kJ/mol
+        -analytic -5.0057e+001 -6.3629e-003 7.0898e+003 1.7486e+001 1.2041e+002
+#       -Range:  0-200
+
+Monticellite
+        CaMgSiO4 +4.0000 H+  =  + 1.0000 Ca++ + 1.0000 Mg++ + 1.0000 SiO2 + 2.0000 H2O
+        log_k           29.5852
+	-delta_H	-195.711	kJ/mol	# Calculated enthalpy of reaction	Monticellite
+#	Enthalpy of formation:	-540.8 kcal/mol
+        -analytic 1.5730e+001 -3.5567e-003 9.0789e+003 -6.3007e+000 1.4166e+002
+#       -Range:  0-300
+
+Montmor-Ca
+        Ca.165Mg.33Al1.67Si4O10(OH)2 +6.0000 H+  =  + 0.1650 Ca++ + 0.3300 Mg++ + 1.6700 Al+++ + 4.0000 H2O + 4.0000 SiO2
+        log_k           2.4952
+	-delta_H	-100.154	kJ/mol	# Calculated enthalpy of reaction	Montmor-Ca
+#	Enthalpy of formation:	-1361.5 kcal/mol
+        -analytic 6.0725e+000 1.0644e-002 1.6024e+004 -1.6334e+001 -1.7982e+006
+#       -Range:  0-300
+
+Montmor-Cs
+        Cs.33Mg.33Al1.67Si4O10(OH)2 +6.0000 H+  =  + 0.3300 Cs+ + 0.3300 Mg++ + 1.6700 Al+++ + 4.0000 H2O + 4.0000 SiO2
+        log_k           1.9913
+	-delta_H	-87.2259	kJ/mol	# Calculated enthalpy of reaction	Montmor-Cs
+#	Enthalpy of formation:	-1363.52 kcal/mol
+        -analytic 9.9136e+000 1.2496e-002 1.5650e+004 -1.7601e+001 -1.8434e+006
+#       -Range:  0-300
+
+Montmor-K
+        K.33Mg.33Al1.67Si4O10(OH)2 +6.0000 H+  =  + 0.3300 K+ + 0.3300 Mg++ + 1.6700 Al+++ + 4.0000 H2O + 4.0000 SiO2
+        log_k           2.1423
+	-delta_H	-88.184	kJ/mol	# Calculated enthalpy of reaction	Montmor-K
+#	Enthalpy of formation:	-1362.83 kcal/mol
+        -analytic 8.4757e+000 1.1219e-002 1.5654e+004 -1.6833e+001 -1.8386e+006
+#       -Range:  0-300
+
+Montmor-Mg
+        Mg.495Al1.67Si4O10(OH)2 +6.0000 H+  =  + 0.4950 Mg++ + 1.6700 Al+++ + 4.0000 H2O + 4.0000 SiO2
+        log_k           2.3879
+	-delta_H	-102.608	kJ/mol	# Calculated enthalpy of reaction	Montmor-Mg
+#	Enthalpy of formation:	-1357.87 kcal/mol
+        -analytic -6.8505e+000 9.0710e-003 1.6817e+004 -1.1887e+001 -1.8323e+006
+#       -Range:  0-300
+
+Montmor-Na
+        Na.33Mg.33Al1.67Si4O10(OH)2 +6.0000 H+  =  + 0.3300 Mg++ + 0.3300 Na+ + 1.6700 Al+++ + 4.0000 H2O + 4.0000 SiO2
+        log_k           2.4844
+	-delta_H	-93.2165	kJ/mol	# Calculated enthalpy of reaction	Montmor-Na
+#	Enthalpy of formation:	-1360.69 kcal/mol
+        -analytic 1.9601e+000 1.1342e-002 1.6051e+004 -1.4718e+001 -1.8160e+006
+#       -Range:  0-300
+
+Montroydite
+        HgO +2.0000 H+  =  + 1.0000 H2O + 1.0000 Hg++
+        log_k           2.4486
+	-delta_H	-24.885	kJ/mol	# Calculated enthalpy of reaction	Montroydite
+#	Enthalpy of formation:	-90.79 kJ/mol
+        -analytic -8.7302e+001 -1.7618e-002 4.0086e+003 3.2957e+001 6.2576e+001
+#       -Range:  0-300
+
+Mordenite
+        Ca.2895Na.361Al.94Si5.06O12:3.468H2O +3.7600 H+  =  + 0.2895 Ca++ + 0.3610 Na+ + 0.9400 Al+++ + 5.0600 SiO2 + 5.3480 H2O
+        log_k           -5.1969
+	-delta_H	16.7517	kJ/mol	# Calculated enthalpy of reaction	Mordenite
+#	Enthalpy of formation:	-6736.64 kJ/mol
+        -analytic -5.4675e+001 3.2513e-002 2.3412e+004 -1.0419e+000 -3.2292e+006
+#       -Range:  0-300
+
+Mordenite-dehy
+        Ca.2895Na.361Al.94Si5.06O12 +3.7600 H+  =  + 0.2895 Ca++ + 0.3610 Na+ + 0.9400 Al+++ + 1.8800 H2O + 5.0600 SiO2
+        log_k           9.9318
+	-delta_H	-86.159	kJ/mol	# Calculated enthalpy of reaction	Mordenite-dehy
+#	Enthalpy of formation:	-5642.44 kJ/mol
+        -analytic -5.0841e+001 2.5405e-002 2.7621e+004 -1.6331e+000 -3.1618e+006
+#       -Range:  0-300
+
+Morenosite
+        NiSO4:7H2O  =  + 1.0000 Ni++ + 1.0000 SO4-- + 7.0000 H2O
+        log_k           -2.0140
+	-delta_H	12.0185	kJ/mol	# Calculated enthalpy of reaction	Morenosite
+#	Enthalpy of formation:	-2976.46 kJ/mol
+        -analytic -2.6654e+002 -7.2132e-002 6.7983e+003 1.0636e+002 1.0616e+002
+#       -Range:  0-300
+
+Muscovite
+        KAl3Si3O10(OH)2 +10.0000 H+  =  + 1.0000 K+ + 3.0000 Al+++ + 3.0000 SiO2 + 6.0000 H2O
+        log_k           13.5858
+	-delta_H	-243.224	kJ/mol	# Calculated enthalpy of reaction	Muscovite
+#	Enthalpy of formation:	-1427.41 kcal/mol
+        -analytic 3.3085e+001 -1.2425e-002 1.2477e+004 -2.0865e+001 -5.4692e+005
+#       -Range:  0-300
+
+NH4HSe
+       NH4HSe  =  + 1.0000 NH3 + 1.0000 Se-- + 2.0000 H+
+        log_k           -22.0531
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	NH4HSe
+#	Enthalpy of formation:	-133.041 kJ/mol
+        -analytic -8.8685e+000 6.7342e-003 -5.3028e+003 1.0468e+000 -9.0046e+001
+#       -Range:  0-200
+Na
+       Na +1.0000 H+ +0.2500 O2  =  + 0.5000 H2O + 1.0000 Na+
+        log_k           67.3804
+	-delta_H	-380.185	kJ/mol	# Calculated enthalpy of reaction	Na
+#	Enthalpy of formation:	0 kJ/mol
+        -analytic -4.0458e+001 -8.7899e-003 2.1223e+004 1.5927e+001 -1.2715e+004
+#       -Range:  0-300
+
+Na2CO3
+       Na2CO3 +1.0000 H+  =  + 1.0000 HCO3- + 2.0000 Na+
+        log_k           11.1822
+	-delta_H	-39.8526	kJ/mol	# Calculated enthalpy of reaction	Na2CO3
+#	Enthalpy of formation:	-1130.68 kJ/mol
+        -analytic -1.5495e+002 -4.3374e-002 6.4821e+003 6.3571e+001 1.0119e+002
+#       -Range:  0-300
+
+Na2CO3:7H2O
+       Na2CO3:7H2O +1.0000 H+  =  + 1.0000 HCO3- + 2.0000 Na+ + 7.0000 H2O
+        log_k           9.9459
+	-delta_H	27.7881	kJ/mol	# Calculated enthalpy of reaction	Na2CO3:7H2O
+#	Enthalpy of formation:	-3199.19 kJ/mol
+        -analytic -2.0593e+002 -3.4509e-003 8.1601e+003 7.6594e+001 1.3864e+002
+#       -Range:  0-200
+
+Na2Cr2O7
+       Na2Cr2O7 +1.0000 H2O  =  + 2.0000 CrO4-- + 2.0000 H+ + 2.0000 Na+
+        log_k           -10.1597
+	-delta_H	21.9702	kJ/mol	# Calculated enthalpy of reaction	Na2Cr2O7
+#	Enthalpy of formation:	-473 kcal/mol
+        -analytic 4.4885e+001 -2.4919e-002 -5.0321e+003 -1.2430e+001 -8.5468e+001
+#       -Range:  0-200
+
+Na2CrO4
+       Na2CrO4  =  + 1.0000 CrO4-- + 2.0000 Na+
+        log_k           2.9103
+	-delta_H	-19.5225	kJ/mol	# Calculated enthalpy of reaction	Na2CrO4
+#	Enthalpy of formation:	-320.8 kcal/mol
+        -analytic 5.4985e+000 -9.9008e-003 1.0510e+002 0.0000e+000 0.0000e+000
+#       -Range:  0-200
+
+Na2O
+       Na2O +2.0000 H+  =  + 1.0000 H2O + 2.0000 Na+
+        log_k           67.4269
+	-delta_H	-351.636	kJ/mol	# Calculated enthalpy of reaction	Na2O
+#	Enthalpy of formation:	-99.14 kcal/mol
+        -analytic -6.3585e+001 -8.4695e-003 2.0923e+004 2.5601e+001 3.2651e+002
+#       -Range:  0-300
+
+Na2Se
+       Na2Se  =  + 1.0000 Se-- + 2.0000 Na+
+        log_k           11.8352
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Na2Se
+#	Enthalpy of formation:	-81.9 kcal/mol
+        -analytic -6.0070e+000 8.2821e-003 4.5816e+003 0.0000e+000 0.0000e+000
+#       -Range:  0-200
+
+Na2Se2
+       Na2Se2 +1.0000 H2O  =  + 0.5000 O2 + 2.0000 H+ + 2.0000 Na+ + 2.0000 Se--
+        log_k           -61.3466
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Na2Se2
+#	Enthalpy of formation:	-92.8 kcal/mol
+        -analytic -2.7836e+001 7.7035e-003 -1.5040e+004 5.9131e+000 -2.5539e+002
+#       -Range:  0-200
+
+Na2SiO3
+       Na2SiO3 +2.0000 H+  =  + 1.0000 H2O + 1.0000 SiO2 + 2.0000 Na+
+        log_k           22.2418
+	-delta_H	-82.7093	kJ/mol	# Calculated enthalpy of reaction	Na2SiO3
+#	Enthalpy of formation:	-373.19 kcal/mol
+        -analytic -3.4928e+001 5.6905e-003 1.0284e+004 1.1197e+001 -6.0134e+005
+#       -Range:  0-300
+
+Na2U2O7
+       Na2U2O7 +6.0000 H+  =  + 2.0000 Na+ + 2.0000 UO2++ + 3.0000 H2O
+        log_k           22.5917
+	-delta_H	-172.314	kJ/mol	# Calculated enthalpy of reaction	Na2U2O7
+#	Enthalpy of formation:	-3203.8 kJ/mol
+        -analytic -8.6640e+001 -1.0903e-002 1.1841e+004 2.9406e+001 1.8479e+002
+#       -Range:  0-300
+
+Na2UO4(alpha)
+       Na2UO4 +4.0000 H+  =  + 1.0000 UO2++ + 2.0000 H2O + 2.0000 Na+
+        log_k           30.0231
+	-delta_H	-173.576	kJ/mol	# Calculated enthalpy of reaction	Na2UO4(alpha)
+#	Enthalpy of formation:	-1897.7 kJ/mol
+        -analytic -7.9767e+001 -1.0253e-002 1.1963e+004 2.9386e+001 1.8669e+002
+#       -Range:  0-300
+
+Na3H(SO4)2
+       Na3H(SO4)2  =  + 1.0000 H+ + 2.0000 SO4-- + 3.0000 Na+
+        log_k           -0.8906
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Na3H(SO4)2
+#	Enthalpy of formation:	0 kcal/mol
+
+Na3UO4
+       Na3UO4 +4.0000 H+  =  + 1.0000 UO2+ + 2.0000 H2O + 3.0000 Na+
+        log_k           56.2574
+	-delta_H	-293.703	kJ/mol	# Calculated enthalpy of reaction	Na3UO4
+#	Enthalpy of formation:	-2024 kJ/mol
+        -analytic -9.6724e+001 -6.2485e-003 1.9469e+004 3.6180e+001 3.0382e+002
+#       -Range:  0-300
+
+Na4Ca(SO4)3:2H2O
+       Na4Ca(SO4)3:2H2O  =  + 1.0000 Ca++ + 2.0000 H2O + 3.0000 SO4-- + 4.0000 Na+
+        log_k           -5.8938
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Na4Ca(SO4)3:2H2O
+#	Enthalpy of formation:	0 kcal/mol
+
+Na4SiO4
+       Na4SiO4 +4.0000 H+  =  + 1.0000 SiO2 + 2.0000 H2O + 4.0000 Na+
+        log_k           70.6449
+	-delta_H	-327.779	kJ/mol	# Calculated enthalpy of reaction	Na4SiO4
+#	Enthalpy of formation:	-497.8 kcal/mol
+        -analytic -1.1969e+002 -6.5032e-003 2.6469e+004 4.4626e+001 -6.2007e+005
+#       -Range:  0-300
+
+Na4UO2(CO3)3
+       Na4UO2(CO3)3 +3.0000 H+  =  + 1.0000 UO2++ + 3.0000 HCO3- + 4.0000 Na+
+        log_k           4.0395
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Na4UO2(CO3)3
+#	Enthalpy of formation:	0 kcal/mol
+
+Na6Si2O7
+       Na6Si2O7 +6.0000 H+  =  + 2.0000 SiO2 + 3.0000 H2O + 6.0000 Na+
+        log_k           101.6199
+	-delta_H	-471.951	kJ/mol	# Calculated enthalpy of reaction	Na6Si2O7
+#	Enthalpy of formation:	-856.3 kcal/mol
+        -analytic -1.0590e+002 4.5576e-003 3.6830e+004 3.8030e+001 -1.0276e+006
+#       -Range:  0-300
+
+NaBr
+       NaBr  =  + 1.0000 Br- + 1.0000 Na+
+        log_k           2.9739
+	-delta_H	-0.741032	kJ/mol	# Calculated enthalpy of reaction	NaBr
+#	Enthalpy of formation:	-361.062 kJ/mol
+        -analytic -9.3227e+001 -3.2780e-002 2.2910e+003 3.9713e+001 3.5777e+001
+#       -Range:  0-300
+
+NaBr:2H2O
+       NaBr:2H2O  =  + 1.0000 Br- + 1.0000 Na+ + 2.0000 H2O
+        log_k           2.1040
+	-delta_H	18.4883	kJ/mol	# Calculated enthalpy of reaction	NaBr:2H2O
+#	Enthalpy of formation:	-951.968 kJ/mol
+        -analytic -4.1855e+001 -4.6170e-003 8.3883e+002 1.7182e+001 1.4259e+001
+#       -Range:  0-200
+
+NaFeO2
+       NaFeO2 +4.0000 H+  =  + 1.0000 Fe+++ + 1.0000 Na+ + 2.0000 H2O
+        log_k           19.8899
+	-delta_H	-163.339	kJ/mol	# Calculated enthalpy of reaction	NaFeO2
+#	Enthalpy of formation:	-698.218 kJ/mol
+        -analytic -7.0047e+001 -9.6226e-003 1.0647e+004 2.3071e+001 1.8082e+002
+#       -Range:  0-200
+
+NaNpO2CO3:3.5H2O
+       NaNpO2CO3:3.5H2O +1.0000 H+  =  + 1.0000 HCO3- + 1.0000 Na+ + 1.0000 NpO2+ + 3.5000 H2O
+        log_k           -1.2342
+	-delta_H	27.0979	kJ/mol	# Calculated enthalpy of reaction	NaNpO2CO3:3.5H2O
+#	Enthalpy of formation:	-2935.76 kJ/mol
+        -analytic -1.4813e+002 -2.7355e-002 3.6537e+003 5.7701e+001 5.7055e+001
+#       -Range:  0-300
+
+NaTcO4
+       NaTcO4  =  + 1.0000 Na+ + 1.0000 TcO4-
+        log_k           1.5208
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	NaTcO4
+#	Enthalpy of formation:	0 kcal/mol
+
+NaUO3
+       NaUO3 +2.0000 H+  =  + 1.0000 H2O + 1.0000 Na+ + 1.0000 UO2+
+        log_k           8.3371
+	-delta_H	-56.365	kJ/mol	# Calculated enthalpy of reaction	NaUO3
+#	Enthalpy of formation:	-1494.9 kJ/mol
+        -analytic -3.6363e+001 7.0505e-004 4.5359e+003 1.1828e+001 7.0790e+001
+#       -Range:  0-300
+
+Nahcolite
+        NaHCO3  =  + 1.0000 HCO3- + 1.0000 Na+
+        log_k           -0.1118
+	-delta_H	17.0247	kJ/mol	# Calculated enthalpy of reaction	Nahcolite
+#	Enthalpy of formation:	-226.4 kcal/mol
+        -analytic -2.2282e+002 -5.9693e-002 5.4887e+003 8.9744e+001 8.5712e+001
+#       -Range:  0-300
+
+Nantokite
+        CuCl  =  + 1.0000 Cl- + 1.0000 Cu+
+        log_k           -6.7623
+	-delta_H	41.9296	kJ/mol	# Calculated enthalpy of reaction	Nantokite
+#	Enthalpy of formation:	-137.329 kJ/mol
+        -analytic -2.2442e+001 -1.1201e-002 -1.8709e+003 1.0221e+001 -3.1763e+001
+#       -Range:  0-200
+
+Natrolite
+        Na2Al2Si3O10:2H2O +8.0000 H+  =  + 2.0000 Al+++ + 2.0000 Na+ + 3.0000 SiO2 + 6.0000 H2O
+        log_k           18.5204
+	-delta_H	-186.971	kJ/mol	# Calculated enthalpy of reaction	Natrolite
+#	Enthalpy of formation:	-5718.56 kJ/mol
+        -analytic -2.7712e+001 -2.7963e-003 1.6075e+004 1.5332e+000 -9.5765e+005
+#       -Range:  0-300
+
+Natron
+        Na2CO3:10H2O +1.0000 H+  =  + 1.0000 HCO3- + 2.0000 Na+ + 10.0000 H2O
+        log_k           9.6102
+	-delta_H	50.4781	kJ/mol	# Calculated enthalpy of reaction	Natron
+#	Enthalpy of formation:	-4079.39 kJ/mol
+        -analytic -1.9981e+002 -2.9247e-002 5.2937e+003 8.0973e+001 8.2662e+001
+#       -Range:  0-300
+
+Natrosilite
+        Na2Si2O5 +2.0000 H+  =  + 1.0000 H2O + 2.0000 Na+ + 2.0000 SiO2
+        log_k           18.1337
+	-delta_H	-51.7686	kJ/mol	# Calculated enthalpy of reaction	Natrosilite
+#	Enthalpy of formation:	-590.36 kcal/mol
+        -analytic -2.7628e+001 1.6865e-002 1.3302e+004 4.2356e+000 -1.2828e+006
+#       -Range:  0-300
+
+Naumannite
+        Ag2Se  =  + 1.0000 Se-- + 2.0000 Ag+
+        log_k           -57.4427
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Naumannite
+#	Enthalpy of formation:	-37.441 kJ/mol
+        -analytic -5.3844e+001 -1.0965e-002 -1.4739e+004 1.9842e+001 -2.2998e+002
+#       -Range:  0-300
+
+Nd
+       Nd +3.0000 H+ +0.7500 O2  =  + 1.0000 Nd+++ + 1.5000 H2O
+        log_k           182.2233
+	-delta_H	-1116.29	kJ/mol	# Calculated enthalpy of reaction	Nd
+#	Enthalpy of formation:	0 kJ/mol
+        -analytic -2.7390e+002 -5.6545e-002 7.1502e+004 9.7969e+001 -8.2482e+005
+#       -Range:  0-300
+
+Nd(OH)3
+       Nd(OH)3 +3.0000 H+  =  + 1.0000 Nd+++ + 3.0000 H2O
+        log_k           18.0852
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Nd(OH)3
+#	Enthalpy of formation:	0 kcal/mol
+
+Nd(OH)3(am)
+       Nd(OH)3 +3.0000 H+  =  + 1.0000 Nd+++ + 3.0000 H2O
+        log_k           20.4852
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Nd(OH)3(am)
+#	Enthalpy of formation:	0 kcal/mol
+
+Nd(OH)3(c)
+       Nd(OH)3 +3.0000 H+  =  + 1.0000 Nd+++ + 3.0000 H2O
+        log_k           15.7852
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Nd(OH)3(c)
+#	Enthalpy of formation:	0 kcal/mol
+
+Nd2(CO3)3
+       Nd2(CO3)3 +3.0000 H+  =  + 2.0000 Nd+++ + 3.0000 HCO3-
+        log_k           -3.6636
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Nd2(CO3)3
+#	Enthalpy of formation:	0 kcal/mol
+
+Nd2O3
+       Nd2O3 +6.0000 H+  =  + 2.0000 Nd+++ + 3.0000 H2O
+        log_k           58.6000
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Nd2O3
+#	Enthalpy of formation:	0 kcal/mol
+
+NdF3:.5H2O
+       NdF3:.5H2O  =  + 0.5000 H2O + 1.0000 Nd+++ + 3.0000 F-
+        log_k           -18.6000
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	NdF3:.5H2O
+#	Enthalpy of formation:	0 kcal/mol
+
+NdOHCO3
+       NdOHCO3 +2.0000 H+  =  + 1.0000 H2O + 1.0000 HCO3- + 1.0000 Nd+++
+        log_k           2.8239
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	NdOHCO3
+#	Enthalpy of formation:	0 kcal/mol
+
+NdPO4:10H2O
+       NdPO4:10H2O +1.0000 H+  =  + 1.0000 HPO4-- + 1.0000 Nd+++ + 10.0000 H2O
+        log_k           -12.1782
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	NdPO4:10H2O
+#	Enthalpy of formation:	0 kcal/mol
+
+Nepheline
+        NaAlSiO4 +4.0000 H+  =  + 1.0000 Al+++ + 1.0000 Na+ + 1.0000 SiO2 + 2.0000 H2O
+        log_k           13.8006
+	-delta_H	-135.068	kJ/mol	# Calculated enthalpy of reaction	Nepheline
+#	Enthalpy of formation:	-500.241 kcal/mol
+        -analytic -2.4856e+001 -8.8171e-003 8.5653e+003 6.0904e+000 -2.2786e+005
+#       -Range:  0-300
+
+Nesquehonite
+        MgCO3:3H2O +1.0000 H+  =  + 1.0000 HCO3- + 1.0000 Mg++ + 3.0000 H2O
+        log_k           4.9955
+	-delta_H	-36.1498	kJ/mol	# Calculated enthalpy of reaction	Nesquehonite
+#	Enthalpy of formation:	-472.576 kcal/mol
+        -analytic 1.3771e+002 -6.0397e-002 -3.5049e+004 -1.8831e+001 4.4213e+006
+#       -Range:  0-300
+
+Ni
+       Ni +2.0000 H+ +0.5000 O2  =  + 1.0000 H2O + 1.0000 Ni++
+        log_k           50.9914
+	-delta_H	-333.745	kJ/mol	# Calculated enthalpy of reaction	Ni
+#	Enthalpy of formation:	0 kcal/mol
+        -analytic -5.8308e+001 -2.0133e-002 1.8444e+004 2.1590e+001 2.8781e+002
+#       -Range:  0-300
+
+Ni(OH)2
+       Ni(OH)2 +2.0000 H+  =  + 1.0000 Ni++ + 2.0000 H2O
+        log_k           12.7485
+	-delta_H	-95.6523	kJ/mol	# Calculated enthalpy of reaction	Ni(OH)2
+#	Enthalpy of formation:	-529.998 kJ/mol
+        -analytic -6.5279e+001 -5.9499e-003 7.3471e+003 2.2290e+001 1.2479e+002
+#       -Range:  0-200
+
+Ni2P2O7
+       Ni2P2O7 +1.0000 H2O  =  + 2.0000 HPO4-- + 2.0000 Ni++
+        log_k           -8.8991
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Ni2P2O7
+#	Enthalpy of formation:	0 kcal/mol
+
+Ni2SiO4
+       Ni2SiO4 +4.0000 H+  =  + 1.0000 SiO2 + 2.0000 H2O + 2.0000 Ni++
+        log_k           14.3416
+	-delta_H	-127.629	kJ/mol	# Calculated enthalpy of reaction	Ni2SiO4
+#	Enthalpy of formation:	-341.705 kcal/mol
+        -analytic -4.0414e+001 -1.1194e-002 9.6515e+003 1.2026e+001 -3.6336e+005
+#       -Range:  0-300
+
+Ni3(PO4)2
+       Ni3(PO4)2 +2.0000 H+  =  + 2.0000 HPO4-- + 3.0000 Ni++
+        log_k           -6.6414
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Ni3(PO4)2
+#	Enthalpy of formation:	0 kcal/mol
+
+NiCO3
+       NiCO3 +1.0000 H+  =  + 1.0000 HCO3- + 1.0000 Ni++
+        log_k           3.5118
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	NiCO3
+#	Enthalpy of formation:	0 kcal/mol
+
+NiCl2
+       NiCl2  =  + 1.0000 Ni++ + 2.0000 Cl-
+        log_k           8.6113
+	-delta_H	-82.7969	kJ/mol	# Calculated enthalpy of reaction	NiCl2
+#	Enthalpy of formation:	-305.336 kJ/mol
+        -analytic -1.2416e+000 -2.3139e-002 2.6529e+003 3.1696e+000 4.5052e+001
+#       -Range:  0-200
+
+NiCl2:2H2O
+       NiCl2:2H2O  =  + 1.0000 Ni++ + 2.0000 Cl- + 2.0000 H2O
+        log_k           3.9327
+	-delta_H	-37.6746	kJ/mol	# Calculated enthalpy of reaction	NiCl2:2H2O
+#	Enthalpy of formation:	-922.135 kJ/mol
+        -analytic -4.8814e+001 -2.2602e-002 2.5951e+003 2.0518e+001 4.4086e+001
+#       -Range:  0-200
+
+NiCl2:4H2O
+       NiCl2:4H2O  =  + 1.0000 Ni++ + 2.0000 Cl- + 4.0000 H2O
+        log_k           3.8561
+	-delta_H	-15.4373	kJ/mol	# Calculated enthalpy of reaction	NiCl2:4H2O
+#	Enthalpy of formation:	-1516.05 kJ/mol
+        -analytic -1.0545e+002 -2.4691e-002 3.9978e+003 4.1727e+001 6.7926e+001
+#       -Range:  0-200
+
+NiF2
+       NiF2  =  + 1.0000 Ni++ + 2.0000 F-
+        log_k           0.8772
+	-delta_H	-73.1438	kJ/mol	# Calculated enthalpy of reaction	NiF2
+#	Enthalpy of formation:	-651.525 kJ/mol
+        -analytic -2.5291e+002 -8.4179e-002 9.3429e+003 1.0002e+002 1.4586e+002
+#       -Range:  0-300
+
+NiF2:4H2O
+       NiF2:4H2O  =  + 1.0000 Ni++ + 2.0000 F- + 4.0000 H2O
+        log_k           -4.0588
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	NiF2:4H2O
+#	Enthalpy of formation:	0 kcal/mol
+
+NiSO4
+       NiSO4  =  + 1.0000 Ni++ + 1.0000 SO4--
+        log_k           5.3197
+	-delta_H	-90.5092	kJ/mol	# Calculated enthalpy of reaction	NiSO4
+#	Enthalpy of formation:	-873.066 kJ/mol
+        -analytic -1.8878e+002 -7.6403e-002 7.9412e+003 7.6866e+001 1.2397e+002
+#       -Range:  0-300
+
+NiSO4:6H2O(alpha)
+       NiSO4:6H2O  =  + 1.0000 Ni++ + 1.0000 SO4-- + 6.0000 H2O
+        log_k           -2.0072
+	-delta_H	4.37983	kJ/mol	# Calculated enthalpy of reaction	NiSO4:6H2O(alpha)
+#	Enthalpy of formation:	-2682.99 kJ/mol
+        -analytic -1.1937e+002 -1.3785e-002 4.1543e+003 4.3454e+001 7.0587e+001
+#       -Range:  0-200
+
+Nickelbischofite
+        NiCl2:6H2O  =  + 1.0000 Ni++ + 2.0000 Cl- + 6.0000 H2O
+        log_k           3.1681
+	-delta_H	0.064088	kJ/mol	# Calculated enthalpy of reaction	Nickelbischofite
+#	Enthalpy of formation:	-2103.23 kJ/mol
+        -analytic -1.4340e+002 -2.1257e-002 5.1858e+003 5.4759e+001 8.8112e+001
+#       -Range:  0-200
+
+Ningyoite
+        CaUP2O8:2H2O +2.0000 H+  =  + 1.0000 Ca++ + 1.0000 U++++ + 2.0000 H2O + 2.0000 HPO4--
+        log_k           -29.7931
+	-delta_H	-36.4769	kJ/mol	# Calculated enthalpy of reaction	Ningyoite
+#	Enthalpy of formation:	-1016.65 kcal/mol
+        -analytic -1.0274e+002 -4.9041e-002 1.7779e+003 3.2973e+001 3.0227e+001
+#       -Range:  0-200
+
+Niter
+        KNO3  =  + 1.0000 K+ + 1.0000 NO3-
+        log_k           -0.2061
+	-delta_H	35.4794	kJ/mol	# Calculated enthalpy of reaction	Niter
+#	Enthalpy of formation:	-494.46 kJ/mol
+        -analytic -6.5607e+001 -2.8165e-002 -4.0131e+002 3.0361e+001 -6.2425e+000
+#       -Range:  0-300
+
+Nitrobarite
+        Ba(NO3)2  =  + 1.0000 Ba++ + 2.0000 NO3-
+        log_k           -2.4523
+	-delta_H	40.8161	kJ/mol	# Calculated enthalpy of reaction	Nitrobarite
+#	Enthalpy of formation:	-992.082 kJ/mol
+        -analytic -1.6179e+002 -6.5831e-002 1.2142e+003 7.0664e+001 1.8995e+001
+#       -Range:  0-300
+
+Nontronite-Ca
+        Ca.165Fe2Al.33Si3.67H2O12 +7.3200 H+  =  + 0.1650 Ca++ + 0.3300 Al+++ + 2.0000 Fe+++ + 3.6700 SiO2 + 4.6600 H2O
+        log_k           -11.5822
+	-delta_H	-38.138	kJ/mol	# Calculated enthalpy of reaction	Nontronite-Ca
+#	Enthalpy of formation:	-1166.7 kcal/mol
+        -analytic 1.6291e+001 4.3557e-003 1.0221e+004 -1.8690e+001 -1.5427e+006
+#       -Range:  0-300
+
+Nontronite-Cs
+        Cs.33Si4Fe1.67Mg.33H2O12 +6.0000 H+  =  + 0.3300 Cs+ + 0.3300 Mg++ + 1.6700 Fe+++ + 4.0000 H2O + 4.0000 SiO2
+        log_k           5.7975
+	-delta_H	-86.6996	kJ/mol	# Calculated enthalpy of reaction	Nontronite-Cs
+#	Enthalpy of formation:	-1168.54 kcal/mol
+        -analytic -1.1646e+001 1.0033e-002 1.7668e+004 -9.0129e+000 -2.0143e+006
+#       -Range:  0-300
+
+Nontronite-H
+        H.33Fe2Al.33Si3.67H2O12 +6.9900 H+  =  + 0.3300 Al+++ + 2.0000 Fe+++ + 3.6700 SiO2 + 4.6600 H2O
+        log_k           -12.5401
+	-delta_H	-30.452	kJ/mol	# Calculated enthalpy of reaction	Nontronite-H
+#	Enthalpy of formation:	-1147.12 kcal/mol
+        -analytic 9.7794e+001 1.4055e-002 4.7440e+003 -4.7272e+001 -1.2103e+006
+#       -Range:  0-300
+
+Nontronite-K
+        K.33Fe2Al.33Si3.67H2O12 +7.3200 H+  =  + 0.3300 Al+++ + 0.3300 K+ + 2.0000 Fe+++ + 3.6700 SiO2 + 4.6600 H2O
+        log_k           -11.8648
+	-delta_H	-26.5822	kJ/mol	# Calculated enthalpy of reaction	Nontronite-K
+#	Enthalpy of formation:	-1167.93 kcal/mol
+        -analytic 1.3630e+001 4.7708e-003 1.0073e+004 -1.7407e+001 -1.5803e+006
+#       -Range:  0-300
+
+Nontronite-Mg
+        Mg.165Fe2Al.33Si3.67H2O12 +7.3200 H+  =  + 0.1650 Mg++ + 0.3300 Al+++ + 2.0000 Fe+++ + 3.6700 SiO2 + 4.6600 H2O
+        log_k           -11.6200
+	-delta_H	-41.1779	kJ/mol	# Calculated enthalpy of reaction	Nontronite-Mg
+#	Enthalpy of formation:	-1162.93 kcal/mol
+        -analytic 5.5961e+001 1.0139e-002 8.0777e+003 -3.3164e+001 -1.4031e+006
+#       -Range:  0-300
+
+Nontronite-Na
+        Na.33Fe2Al.33Si3.67H2O12 +7.3200 H+  =  + 0.3300 Al+++ + 0.3300 Na+ + 2.0000 Fe+++ + 3.6700 SiO2 + 4.6600 H2O
+        log_k           -11.5263
+	-delta_H	-31.5687	kJ/mol	# Calculated enthalpy of reaction	Nontronite-Na
+#	Enthalpy of formation:	-1165.8 kcal/mol
+        -analytic 6.7915e+001 1.2851e-002 7.1218e+003 -3.7112e+001 -1.3758e+006
+#       -Range:  0-300
+
+Np
+       Np +4.0000 H+ +1.0000 O2  =  + 1.0000 Np++++ + 2.0000 H2O
+        log_k           174.1077
+	-delta_H	-1115.54	kJ/mol	# Calculated enthalpy of reaction	Np
+#	Enthalpy of formation:	0 kJ/mol
+        -analytic -3.2136e+001 -1.4340e-002 5.7853e+004 6.6512e+000 9.0275e+002
+#       -Range:  0-300
+
+Np(HPO4)2
+       Np(HPO4)2  =  + 1.0000 Np++++ + 2.0000 HPO4--
+        log_k           -30.9786
+	-delta_H	-18.6219	kJ/mol	# Calculated enthalpy of reaction	Np(HPO4)2
+#	Enthalpy of formation:	-3121.54 kJ/mol
+        -analytic -3.6627e+002 -1.3955e-001 7.1370e+003 1.4261e+002 1.1147e+002
+#       -Range:  0-300
+
+Np(OH)4
+       Np(OH)4 +4.0000 H+  =  + 1.0000 Np++++ + 4.0000 H2O
+        log_k           0.8103
+	-delta_H	-78.4963	kJ/mol	# Calculated enthalpy of reaction	Np(OH)4
+#	Enthalpy of formation:	-1620.86 kJ/mol
+        -analytic -9.5122e+001 -1.0532e-002 7.1132e+003 3.0398e+001 1.1102e+002
+#       -Range:  0-300
+
+Np2O5
+       Np2O5 +2.0000 H+  =  + 1.0000 H2O + 2.0000 NpO2+
+        log_k           9.5000
+	-delta_H	-94.4576	kJ/mol	# Calculated enthalpy of reaction	Np2O5
+#	Enthalpy of formation:	-513.232 kcal/mol
+        -analytic 5.9974e+003 1.4553e+000 -1.7396e+005 -2.3595e+003 -2.9689e+003
+#       -Range: 25-150
+
+NpO2
+       NpO2 +4.0000 H+  =  + 1.0000 Np++++ + 2.0000 H2O
+        log_k           -7.8026
+	-delta_H	-53.6087	kJ/mol	# Calculated enthalpy of reaction	NpO2
+#	Enthalpy of formation:	-1074.07 kJ/mol
+        -analytic -7.0053e+001 -1.1017e-002 4.4742e+003 2.0421e+001 6.9836e+001
+#       -Range:  0-300
+
+NpO2(OH)2
+       NpO2(OH)2 +2.0000 H+  =  + 1.0000 NpO2++ + 2.0000 H2O
+        log_k           5.9851
+	-delta_H	-54.9977	kJ/mol	# Calculated enthalpy of reaction	NpO2(OH)2
+#	Enthalpy of formation:	-1377.16 kJ/mol
+        -analytic -2.7351e+001 -1.5987e-003 3.8301e+003 8.4735e+000 5.9773e+001
+#       -Range:  0-300
+
+NpO2OH(am)
+       NpO2OH +1.0000 H+  =  + 1.0000 H2O + 1.0000 NpO2+
+        log_k           4.2364
+	-delta_H	-39.6673	kJ/mol	# Calculated enthalpy of reaction	NpO2OH(am)
+#	Enthalpy of formation:	-1224.16 kJ/mol
+        -analytic -3.8824e+000 6.7122e-003 2.5390e+003 -9.7040e-001 3.9619e+001
+#       -Range:  0-300
+
+Okenite
+        CaSi2O4(OH)2:H2O +2.0000 H+  =  + 1.0000 Ca++ + 2.0000 SiO2 + 3.0000 H2O
+        log_k           10.3816
+	-delta_H	-19.4974	kJ/mol	# Calculated enthalpy of reaction	Okenite
+#	Enthalpy of formation:	-749.641 kcal/mol
+        -analytic -7.7353e+001 1.5091e-002 1.3023e+004 2.1337e+001 -1.1831e+006
+#       -Range:  0-300
+
+Orpiment
+        As2S3 +6.0000 H2O  =  + 2.0000 H2AsO3- + 3.0000 HS- + 5.0000 H+
+        log_k           -79.4159
+	-delta_H	406.539	kJ/mol	# Calculated enthalpy of reaction	Orpiment
+#	Enthalpy of formation:	-169.423 kJ/mol
+        -analytic -3.3964e+002 -1.4977e-001 -1.5711e+004 1.4448e+002 -2.4505e+002
+#       -Range:  0-300
+
+Otavite
+        CdCO3 +1.0000 H+  =  + 1.0000 Cd++ + 1.0000 HCO3-
+        log_k           -1.7712
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Otavite
+#	Enthalpy of formation:	0 kcal/mol
+
+Ottemannite
+        Sn2S3 +3.0000 H+  =  + 1.0000 Sn++ + 1.0000 Sn++++ + 3.0000 HS-
+        log_k           -46.2679
+	-delta_H	236.727	kJ/mol	# Calculated enthalpy of reaction	Ottemannite
+#	Enthalpy of formation:	-63 kcal/mol
+        -analytic -6.2863e+001 -5.9171e-002 -1.3469e+004 3.2092e+001 -2.2870e+002
+#       -Range:  0-200
+
+Oxychloride-Mg
+        Mg2Cl(OH)3:4H2O +3.0000 H+  =  + 1.0000 Cl- + 2.0000 Mg++ + 7.0000 H2O
+        log_k           25.8319
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Oxychloride-Mg
+#	Enthalpy of formation:	0 kcal/mol
+
+P
+       P +1.5000 H2O +1.2500 O2  =  + 1.0000 HPO4-- + 2.0000 H+
+        log_k           132.1032
+	-delta_H	-848.157	kJ/mol	# Calculated enthalpy of reaction	P
+#	Enthalpy of formation:	0 kJ/mol
+        -analytic -9.2727e+001 -6.8342e-002 4.3465e+004 4.0156e+001 6.7826e+002
+#       -Range:  0-300
+
+Paragonite
+        NaAl3Si3O10(OH)2 +10.0000 H+  =  + 1.0000 Na+ + 3.0000 Al+++ + 3.0000 SiO2 + 6.0000 H2O
+        log_k           17.5220
+	-delta_H	-275.056	kJ/mol	# Calculated enthalpy of reaction	Paragonite
+#	Enthalpy of formation:	-1416.96 kcal/mol
+        -analytic 3.5507e+001 -1.0720e-002 1.3519e+004 -2.2283e+001 -4.5657e+005
+#       -Range:  0-300
+
+Paralaurionite
+        PbClOH +1.0000 H+  =  + 1.0000 Cl- + 1.0000 H2O + 1.0000 Pb++
+        log_k           0.2035
+	-delta_H	8.41948	kJ/mol	# Calculated enthalpy of reaction	Paralaurionite
+#	Enthalpy of formation:	-460.417 kJ/mol
+        -analytic -1.1245e+001 -1.0520e-002 -5.3551e+002 6.6175e+000 -9.0896e+000
+#       -Range:  0-200
+
+Pargasite
+        NaCa2Al3Mg4Si6O22(OH)2 +22.0000 H+  =  + 1.0000 Na+ + 2.0000 Ca++ + 3.0000 Al+++ + 4.0000 Mg++ + 6.0000 SiO2 + 12.0000 H2O
+        log_k           101.9939
+	-delta_H	-880.205	kJ/mol	# Calculated enthalpy of reaction	Pargasite
+#	Enthalpy of formation:	-3016.62 kcal/mol
+        -analytic -6.7889e+001 -3.7817e-002 5.0493e+004 9.2705e+000 -1.0163e+006
+#       -Range:  0-300
+
+Parsonsite
+        Pb2UO2(PO4)2:2H2O +2.0000 H+  =  + 1.0000 UO2++ + 2.0000 H2O + 2.0000 HPO4-- + 2.0000 Pb++
+        log_k           -27.7911
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Parsonsite
+#	Enthalpy of formation:	0 kcal/mol
+
+Pb
+       Pb +2.0000 H+ +0.5000 O2  =  + 1.0000 H2O + 1.0000 Pb++
+        log_k           47.1871
+	-delta_H	-278.851	kJ/mol	# Calculated enthalpy of reaction	Pb
+#	Enthalpy of formation:	0 kJ/mol
+        -analytic -3.1784e+001 -1.4816e-002 1.4984e+004 1.3383e+001 2.3381e+002
+#       -Range:  0-300
+
+Pb(H2PO4)2
+       Pb(H2PO4)2  =  + 1.0000 Pb++ + 2.0000 H+ + 2.0000 HPO4--
+        log_k           -9.8400
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Pb(H2PO4)2
+#	Enthalpy of formation:	0 kcal/mol
+
+Pb(IO3)2
+       Pb(IO3)2  =  + 1.0000 Pb++ + 2.0000 IO3-
+        log_k           -12.5173
+	-delta_H	53.7783	kJ/mol	# Calculated enthalpy of reaction	Pb(IO3)2
+#	Enthalpy of formation:	-495.525 kJ/mol
+        -analytic -5.3573e+000 -1.4164e-002 -3.6236e+003 3.7209e+000 -6.1532e+001
+#       -Range:  0-200
+
+Pb(N3)2(mono)
+       Pb(N3)2  =  + 1.0000 Pb++ + 2.0000 N3-
+        log_k           -8.3583
+	-delta_H	72.9495	kJ/mol	# Calculated enthalpy of reaction	Pb(N3)2(mono)
+#	Enthalpy of formation:	478.251 kJ/mol
+        -analytic 6.0051e+001 -1.1168e-002 -7.0041e+003 -1.6812e+001 -1.1896e+002
+#       -Range:  0-200
+
+Pb(N3)2(orth)
+       Pb(N3)2  =  + 1.0000 Pb++ + 2.0000 N3-
+        log_k           -8.7963
+	-delta_H	75.0615	kJ/mol	# Calculated enthalpy of reaction	Pb(N3)2(orth)
+#	Enthalpy of formation:	476.139 kJ/mol
+        -analytic 5.9779e+001 -1.1215e-002 -7.1081e+003 -1.6732e+001 -1.2073e+002
+#       -Range:  0-200
+
+Pb(Thiocyanate)2
+       Pb(Thiocyanate)2  =  + 1.0000 Pb++ + 2.0000 Thiocyanate-
+        log_k           -0.0910
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Pb(Thiocyanate)2
+#	Enthalpy of formation:	151.212 kJ/mol
+        -analytic 7.4247e+000 -1.6226e-002 0.0000e+000 0.0000e+000 -2.3938e+005
+#       -Range:  0-200
+
+Pb2Cl2CO3
+       Pb2Cl2CO3 +1.0000 H+  =  + 1.0000 HCO3- + 2.0000 Cl- + 2.0000 Pb++
+        log_k           -9.6180
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Pb2Cl2CO3
+#	Enthalpy of formation:	0 kcal/mol
+
+Pb2Cl5NH4
+       Pb2Cl5NH4  =  + 1.0000 H+ + 1.0000 NH3 + 2.0000 Pb++ + 5.0000 Cl-
+        log_k           -19.6100
+	-delta_H	119.617	kJ/mol	# Calculated enthalpy of reaction	Pb2Cl5NH4
+#	Enthalpy of formation:	-1034.51 kJ/mol
+        -analytic 1.3149e+001 -4.8598e-002 -9.8473e+003 5.9552e+000 -1.6723e+002
+#       -Range:  0-200
+
+Pb2O(N3)2
+       Pb2O(N3)2 +2.0000 H+  =  + 1.0000 H2O + 2.0000 N3- + 2.0000 Pb++
+        log_k           -13.7066
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Pb2O(N3)2
+#	Enthalpy of formation:	0 kcal/mol
+
+Pb2SiO4
+       Pb2SiO4 +4.0000 H+  =  + 1.0000 SiO2 + 2.0000 H2O + 2.0000 Pb++
+        log_k           18.0370
+	-delta_H	-83.9883	kJ/mol	# Calculated enthalpy of reaction	Pb2SiO4
+#	Enthalpy of formation:	-1363.55 kJ/mol
+        -analytic 2.7287e+002 6.3875e-002 -3.7001e+003 -1.0568e+002 -6.2927e+001
+#       -Range:  0-200
+
+Pb3(PO4)2
+       Pb3(PO4)2 +2.0000 H+  =  + 2.0000 HPO4-- + 3.0000 Pb++
+        log_k           -19.9744
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Pb3(PO4)2
+#	Enthalpy of formation:	0 kcal/mol
+
+Pb3SO6
+       Pb3SO6 +4.0000 H+  =  + 1.0000 SO4-- + 2.0000 H2O + 3.0000 Pb++
+        log_k           10.5981
+	-delta_H	-79.3438	kJ/mol	# Calculated enthalpy of reaction	Pb3SO6
+#	Enthalpy of formation:	-1399.17 kJ/mol
+        -analytic -5.3308e+000 -1.8639e-002 3.0245e+003 4.5760e+000 5.1362e+001
+#       -Range:  0-200
+
+Pb4Cl2(OH)6
+       Pb4Cl2(OH)6 +6.0000 H+  =  + 2.0000 Cl- + 4.0000 Pb++ + 6.0000 H2O
+        log_k           17.2793
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Pb4Cl2(OH)6
+#	Enthalpy of formation:	0 kcal/mol
+
+Pb4O(PO4)2
+       Pb4O(PO4)2 +4.0000 H+  =  + 1.0000 H2O + 2.0000 HPO4-- + 4.0000 Pb++
+        log_k           -12.5727
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Pb4O(PO4)2
+#	Enthalpy of formation:	0 kcal/mol
+
+Pb4SO7
+       Pb4SO7 +6.0000 H+  =  + 1.0000 SO4-- + 3.0000 H2O + 4.0000 Pb++
+        log_k           21.7354
+	-delta_H	-136.566	kJ/mol	# Calculated enthalpy of reaction	Pb4SO7
+#	Enthalpy of formation:	-1626.87 kJ/mol
+        -analytic -2.6884e+001 -2.1429e-002 6.8390e+003 1.2951e+001 1.1614e+002
+#       -Range:  0-200
+
+PbBr2
+       PbBr2  =  + 1.0000 Pb++ + 2.0000 Br-
+        log_k           -5.2413
+	-delta_H	36.3838	kJ/mol	# Calculated enthalpy of reaction	PbBr2
+#	Enthalpy of formation:	-278.47 kJ/mol
+        -analytic 3.0977e+001 -1.6567e-002 -4.2879e+003 -6.8329e+000 -7.2825e+001
+#       -Range:  0-200
+
+PbBrF
+       PbBrF  =  + 1.0000 Br- + 1.0000 F- + 1.0000 Pb++
+        log_k           -8.0418
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	PbBrF
+#	Enthalpy of formation:	0 kcal/mol
+
+PbCO3.PbO
+       PbCO3.PbO +3.0000 H+  =  + 1.0000 H2O + 1.0000 HCO3- + 2.0000 Pb++
+        log_k           9.6711
+	-delta_H	-55.4286	kJ/mol	# Calculated enthalpy of reaction	PbCO3.PbO
+#	Enthalpy of formation:	-918.502 kJ/mol
+        -analytic -4.2160e+001 -1.4124e-002 3.8661e+003 1.7404e+001 6.5667e+001
+#       -Range:  0-200
+
+PbF2
+       PbF2  =  + 1.0000 Pb++ + 2.0000 F-
+        log_k           -5.2047
+	-delta_H	-5.83772	kJ/mol	# Calculated enthalpy of reaction	PbF2
+#	Enthalpy of formation:	-663.937 kJ/mol
+        -analytic -2.2712e+002 -7.9552e-002 5.2198e+003 9.2173e+001 8.1516e+001
+#       -Range:  0-300
+
+PbFCl
+       PbFCl  =  + 1.0000 Cl- + 1.0000 F- + 1.0000 Pb++
+        log_k           -8.9820
+	-delta_H	33.1852	kJ/mol	# Calculated enthalpy of reaction	PbFCl
+#	Enthalpy of formation:	-534.692 kJ/mol
+        -analytic 6.1688e+000 -2.0732e-002 -3.4666e+003 1.0697e+000 -5.8869e+001
+#       -Range:  0-200
+
+PbHPO4
+       PbHPO4  =  + 1.0000 HPO4-- + 1.0000 Pb++
+        log_k           -15.7275
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	PbHPO4
+#	Enthalpy of formation:	0 kcal/mol
+
+PbI2
+       PbI2  =  + 1.0000 Pb++ + 2.0000 I-
+        log_k           -8.0418
+	-delta_H	62.5717	kJ/mol	# Calculated enthalpy of reaction	PbI2
+#	Enthalpy of formation:	-175.456 kJ/mol
+        -analytic 1.5277e+001 -2.0582e-002 -5.1256e+003 0.0000e+000 0.0000e+000
+#       -Range:  0-200
+
+PbSO4(NH3)2
+       PbSO4(NH3)2  =  + 1.0000 Pb++ + 1.0000 SO4-- + 2.0000 NH3
+        log_k           -2.0213
+	-delta_H	28.284	kJ/mol	# Calculated enthalpy of reaction	PbSO4(NH3)2
+#	Enthalpy of formation:	-1099.64 kJ/mol
+        -analytic 3.5718e-001 -1.0192e-002 -2.0095e+003 2.9853e+000 -3.4124e+001
+#       -Range:  0-200
+
+PbSO4(NH3)4
+       PbSO4(NH3)4  =  + 1.0000 Pb++ + 1.0000 SO4-- + 4.0000 NH3
+        log_k           1.5024
+	-delta_H	31.155	kJ/mol	# Calculated enthalpy of reaction	PbSO4(NH3)4
+#	Enthalpy of formation:	-1265.18 kJ/mol
+        -analytic -4.1080e+001 -7.2307e-003 6.6637e+001 1.7984e+001 1.1460e+000
+#       -Range:  0-200
+
+PbSeO4
+       PbSeO4  =  + 1.0000 Pb++ + 1.0000 SeO4--
+        log_k           -6.9372
+	-delta_H	10.8967	kJ/mol	# Calculated enthalpy of reaction	PbSeO4
+#	Enthalpy of formation:	-609.125 kJ/mol
+        -analytic 3.1292e+001 -1.4192e-002 -3.0980e+003 -9.5448e+000 -5.2618e+001
+#       -Range:  0-200
+
+Pd
+       Pd +2.0000 H+ +0.5000 O2  =  + 1.0000 H2O + 1.0000 Pd++
+        log_k           12.0688
+	-delta_H	-103.709	kJ/mol	# Calculated enthalpy of reaction	Pd
+#	Enthalpy of formation:	0 kcal/mol
+        -analytic -6.2530e+001 -1.9774e-002 6.7013e+003 2.3441e+001 1.0459e+002
+#       -Range:  0-300
+
+PdO
+       PdO +2.0000 H+  =  + 1.0000 H2O + 1.0000 Pd++
+        log_k           0.0643
+	-delta_H	-24.422	kJ/mol	# Calculated enthalpy of reaction	PdO
+#	Enthalpy of formation:	-20.4 kcal/mol
+        -analytic -8.8921e+001 -1.9031e-002 3.8537e+003 3.3028e+001 6.0159e+001
+#       -Range:  0-300
+
+Penroseite
+        NiSe2 +1.0000 H2O  =  + 0.5000 O2 + 1.0000 Ni++ + 2.0000 H+ + 2.0000 Se--
+        log_k           -98.8004
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Penroseite
+#	Enthalpy of formation:	-26 kcal/mol
+        -analytic -4.7339e+001 -1.2035e-002 -2.3589e+004 1.2624e+001 -3.6808e+002
+#       -Range:  0-300
+
+Pentahydrite
+        MgSO4:5H2O  =  + 1.0000 Mg++ + 1.0000 SO4-- + 5.0000 H2O
+        log_k           -1.3872
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Pentahydrite
+#	Enthalpy of formation:	0 kcal/mol
+
+Periclase
+        MgO +2.0000 H+  =  + 1.0000 H2O + 1.0000 Mg++
+        log_k           21.3354
+	-delta_H	-150.139	kJ/mol	# Calculated enthalpy of reaction	Periclase
+#	Enthalpy of formation:	-143.8 kcal/mol
+        -analytic -8.8465e+001 -1.8390e-002 1.0414e+004 3.2469e+001 1.6253e+002
+#       -Range:  0-300
+
+Petalite
+        LiAlSi4O10 +4.0000 H+  =  + 1.0000 Al+++ + 1.0000 Li+ + 2.0000 H2O + 4.0000 SiO2
+        log_k           -3.8153
+	-delta_H	-13.1739	kJ/mol	# Calculated enthalpy of reaction	Petalite
+#	Enthalpy of formation:	-4886.15 kJ/mol
+        -analytic -6.6355e+000 2.4316e-002 1.5949e+004 -1.3341e+001 -2.2265e+006
+#       -Range:  0-300
+
+Phlogopite
+        KAlMg3Si3O10(OH)2 +10.0000 H+  =  + 1.0000 Al+++ + 1.0000 K+ + 3.0000 Mg++ + 3.0000 SiO2 + 6.0000 H2O
+        log_k           37.4400
+	-delta_H	-310.503	kJ/mol	# Calculated enthalpy of reaction	Phlogopite
+#	Enthalpy of formation:	-1488.07 kcal/mol
+        -analytic -8.7730e+001 -1.7253e-002 2.3748e+004 2.4465e+001 -8.9045e+005
+#       -Range:  0-300
+
+Phosgenite
+        Pb2(CO3)Cl2 +1.0000 H+  =  + 1.0000 HCO3- + 2.0000 Cl- + 2.0000 Pb++
+        log_k           -9.6355
+	-delta_H	49.0844	kJ/mol	# Calculated enthalpy of reaction	Phosgenite
+#	Enthalpy of formation:	-1071.34 kJ/mol
+        -analytic 3.4909e+000 -2.9365e-002 -4.6327e+003 4.5068e+000 -7.8671e+001
+#       -Range:  0-200
+
+Picromerite
+        K2Mg(SO4)2:6H2O  =  + 1.0000 Mg++ + 2.0000 K+ + 2.0000 SO4-- + 6.0000 H2O
+        log_k           -4.4396
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Picromerite
+#	Enthalpy of formation:	0 kcal/mol
+
+Pirssonite
+        Na2Ca(CO3)2:2H2O +2.0000 H+  =  + 1.0000 Ca++ + 2.0000 H2O + 2.0000 HCO3- + 2.0000 Na+
+        log_k           11.3230
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Pirssonite
+#	Enthalpy of formation:	0 kcal/mol
+
+Plattnerite
+        PbO2 +4.0000 H+  =  + 1.0000 Pb++++ + 2.0000 H2O
+        log_k           -7.9661
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Plattnerite
+#	Enthalpy of formation:	-277.363 kJ/mol
+
+Plumbogummite
+        PbAl3(PO4)2(OH)5:H2O +7.0000 H+  =  + 1.0000 Pb++ + 2.0000 HPO4-- + 3.0000 Al+++ + 6.0000 H2O
+        log_k           -8.1463
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Plumbogummite
+#	Enthalpy of formation:	0 kcal/mol
+
+Pm
+       Pm +3.0000 H+ +0.7500 O2  =  + 1.0000 Pm+++ + 1.5000 H2O
+        log_k           180.6737
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Pm
+#	Enthalpy of formation:	0 kcal/mol
+
+Pm(OH)3
+       Pm(OH)3 +3.0000 H+  =  + 1.0000 Pm+++ + 3.0000 H2O
+        log_k           17.4852
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Pm(OH)3
+#	Enthalpy of formation:	0 kcal/mol
+
+Pm(OH)3(am)
+       Pm(OH)3 +3.0000 H+  =  + 1.0000 Pm+++ + 3.0000 H2O
+        log_k           18.2852
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Pm(OH)3(am)
+#	Enthalpy of formation:	0 kcal/mol
+
+Pm2(CO3)3
+       Pm2(CO3)3 +3.0000 H+  =  + 2.0000 Pm+++ + 3.0000 HCO3-
+        log_k           -3.5636
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Pm2(CO3)3
+#	Enthalpy of formation:	0 kcal/mol
+
+Pm2O3
+       Pm2O3 +6.0000 H+  =  + 2.0000 Pm+++ + 3.0000 H2O
+        log_k           48.8000
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Pm2O3
+#	Enthalpy of formation:	0 kcal/mol
+
+PmF3:.5H2O
+       PmF3:.5H2O  =  + 0.5000 H2O + 1.0000 Pm+++ + 3.0000 F-
+        log_k           -18.1000
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	PmF3:.5H2O
+#	Enthalpy of formation:	0 kcal/mol
+
+PmPO4:10H2O
+       PmPO4:10H2O +1.0000 H+  =  + 1.0000 HPO4-- + 1.0000 Pm+++ + 10.0000 H2O
+        log_k           -12.1782
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	PmPO4:10H2O
+#	Enthalpy of formation:	0 kcal/mol
+
+Polydymite
+        Ni3S4 +2.0000 H+  =  + 1.0000 S2-- + 2.0000 HS- + 3.0000 Ni++
+        log_k           -48.9062
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Polydymite
+#	Enthalpy of formation:	-78.014 kcal/mol
+        -analytic -1.8030e+001 -4.6945e-002 -1.1557e+004 8.8339e+000 -1.9625e+002
+#       -Range:  0-200
+
+Polyhalite
+        K2MgCa2(SO4)4:2H2O  =  + 1.0000 Mg++ + 2.0000 Ca++ + 2.0000 H2O + 2.0000 K+ + 4.0000 SO4--
+        log_k           -14.3124
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Polyhalite
+#	Enthalpy of formation:	0 kcal/mol
+
+Portlandite
+        Ca(OH)2 +2.0000 H+  =  + 1.0000 Ca++ + 2.0000 H2O
+        log_k           22.5552
+	-delta_H	-128.686	kJ/mol	# Calculated enthalpy of reaction	Portlandite
+#	Enthalpy of formation:	-986.074 kJ/mol
+        -analytic -8.3848e+001 -1.8373e-002 9.3154e+003 3.2584e+001 1.4538e+002
+#       -Range:  0-300
+
+Pr
+       Pr +3.0000 H+ +0.7500 O2  =  + 1.0000 Pr+++ + 1.5000 H2O
+        log_k           183.6893
+	-delta_H	-1125.92	kJ/mol	# Calculated enthalpy of reaction	Pr
+#	Enthalpy of formation:	0 kJ/mol
+        -analytic -4.1136e+002 -7.5853e-002 7.9974e+004 1.4718e+002 -1.3148e+006
+#       -Range:  0-300
+
+Pr(OH)3
+       Pr(OH)3 +3.0000 H+  =  + 1.0000 Pr+++ + 3.0000 H2O
+        log_k           19.5852
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Pr(OH)3
+#	Enthalpy of formation:	0 kcal/mol
+
+Pr(OH)3(am)
+       Pr(OH)3 +3.0000 H+  =  + 1.0000 Pr+++ + 3.0000 H2O
+        log_k           21.0852
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Pr(OH)3(am)
+#	Enthalpy of formation:	0 kcal/mol
+
+Pr2(CO3)3
+       Pr2(CO3)3 +3.0000 H+  =  + 2.0000 Pr+++ + 3.0000 HCO3-
+        log_k           -3.8136
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Pr2(CO3)3
+#	Enthalpy of formation:	0 kcal/mol
+
+Pr2O3
+       Pr2O3 +6.0000 H+  =  + 2.0000 Pr+++ + 3.0000 H2O
+        log_k           61.4000
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Pr2O3
+#	Enthalpy of formation:	0 kcal/mol
+
+PrF3:.5H2O
+       PrF3:.5H2O  =  + 0.5000 H2O + 1.0000 Pr+++ + 3.0000 F-
+        log_k           -18.7000
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	PrF3:.5H2O
+#	Enthalpy of formation:	0 kcal/mol
+
+PrPO4:10H2O
+       PrPO4:10H2O +1.0000 H+  =  + 1.0000 HPO4-- + 1.0000 Pr+++ + 10.0000 H2O
+        log_k           -12.2782
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	PrPO4:10H2O
+#	Enthalpy of formation:	0 kcal/mol
+
+Prehnite
+        Ca2Al2Si3O10(OH)2 +10.0000 H+  =  + 2.0000 Al+++ + 2.0000 Ca++ + 3.0000 SiO2 + 6.0000 H2O
+        log_k           32.9305
+	-delta_H	-311.875	kJ/mol	# Calculated enthalpy of reaction	Prehnite
+#	Enthalpy of formation:	-1481.65 kcal/mol
+        -analytic -3.5763e+001 -2.1396e-002 2.0167e+004 6.3554e+000 -7.4967e+005
+#       -Range:  0-300
+
+Przhevalskite
+        Pb(UO2)2(PO4)2 +2.0000 H+  =  + 1.0000 Pb++ + 2.0000 HPO4-- + 2.0000 UO2++
+        log_k           -20.0403
+	-delta_H	-71.1058	kJ/mol	# Calculated enthalpy of reaction	Przhevalskite
+#	Enthalpy of formation:	-1087.51 kcal/mol
+        -analytic -2.9817e+001 -4.0756e-002 1.0077e+003 7.4885e+000 1.7122e+001
+#       -Range:  0-200
+
+Pseudowollastonite
+        CaSiO3 +2.0000 H+  =  + 1.0000 Ca++ + 1.0000 H2O + 1.0000 SiO2
+        log_k           13.9997
+	-delta_H	-79.4625	kJ/mol	# Calculated enthalpy of reaction	Pseudowollastonite
+#	Enthalpy of formation:	-388.9 kcal/mol
+        -analytic 2.6691e+001 6.3323e-003 5.5723e+003 -1.1822e+001 -3.6038e+005
+#       -Range:  0-300
+
+Pu
+       Pu +4.0000 H+ +1.0000 O2  =  + 1.0000 Pu++++ + 2.0000 H2O
+        log_k           170.3761
+	-delta_H	-1095.44	kJ/mol	# Calculated enthalpy of reaction	Pu
+#	Enthalpy of formation:	0 kJ/mol
+        -analytic -1.9321e+002 -3.4314e-002 6.6737e+004 6.3552e+001 -6.4737e+005
+#       -Range:  0-300
+
+Pu(HPO4)2
+       Pu(HPO4)2  =  + 1.0000 Pu++++ + 2.0000 HPO4--
+        log_k           -27.7025
+	-delta_H	-33.4449	kJ/mol	# Calculated enthalpy of reaction	Pu(HPO4)2
+#	Enthalpy of formation:	-3086.61 kJ/mol
+        -analytic -3.6565e+002 -1.3961e-001 7.9105e+003 1.4265e+002 1.2354e+002
+#       -Range:  0-300
+
+Pu(OH)3
+       Pu(OH)3 +3.0000 H+  =  + 1.0000 Pu+++ + 3.0000 H2O
+        log_k           22.4499
+	-delta_H	-148.067	kJ/mol	# Calculated enthalpy of reaction	Pu(OH)3
+#	Enthalpy of formation:	-1301 kJ/mol
+        -analytic -6.1342e+001 -8.6952e-003 9.7733e+003 2.1664e+001 1.5252e+002
+#       -Range:  0-300
+
+Pu(OH)4
+       Pu(OH)4 +4.0000 H+  =  + 1.0000 Pu++++ + 4.0000 H2O
+        log_k           0.7578
+	-delta_H	-68.6543	kJ/mol	# Calculated enthalpy of reaction	Pu(OH)4
+#	Enthalpy of formation:	-1610.59 kJ/mol
+        -analytic -9.3473e+001 -1.0579e-002 6.5974e+003 3.0415e+001 1.0297e+002
+#       -Range:  0-300
+
+Pu2O3
+       Pu2O3 +6.0000 H+  =  + 2.0000 Pu+++ + 3.0000 H2O
+        log_k           48.1332
+	-delta_H	-360.26	kJ/mol	# Calculated enthalpy of reaction	Pu2O3
+#	Enthalpy of formation:	-1680.36 kJ/mol
+        -analytic -8.7831e+001 -1.9784e-002 2.0832e+004 2.9096e+001 3.2509e+002
+#       -Range:  0-300
+
+PuF3
+       PuF3  =  + 1.0000 Pu+++ + 3.0000 F-
+        log_k           -10.1872
+	-delta_H	-46.2608	kJ/mol	# Calculated enthalpy of reaction	PuF3
+#	Enthalpy of formation:	-1551.33 kJ/mol
+        -analytic -3.1104e+002 -1.0854e-001 8.7435e+003 1.2279e+002 1.3653e+002
+#       -Range:  0-300
+
+PuF4
+       PuF4  =  + 1.0000 Pu++++ + 4.0000 F-
+        log_k           -13.2091
+	-delta_H	-100.039	kJ/mol	# Calculated enthalpy of reaction	PuF4
+#	Enthalpy of formation:	-1777.24 kJ/mol
+        -analytic -4.3072e+002 -1.4500e-001 1.4076e+004 1.6709e+002 2.1977e+002
+#       -Range:  0-300
+
+PuO2
+       PuO2 +4.0000 H+  =  + 1.0000 Pu++++ + 2.0000 H2O
+        log_k           -7.3646
+	-delta_H	-51.8827	kJ/mol	# Calculated enthalpy of reaction	PuO2
+#	Enthalpy of formation:	-1055.69 kJ/mol
+        -analytic -7.1933e+001 -1.1841e-002 4.4494e+003 2.1491e+001 6.9450e+001
+#       -Range:  0-300
+
+PuO2(OH)2
+       PuO2(OH)2 +2.0000 H+  =  + 1.0000 PuO2++ + 2.0000 H2O
+        log_k           3.5499
+	-delta_H	-35.7307	kJ/mol	# Calculated enthalpy of reaction	PuO2(OH)2
+#	Enthalpy of formation:	-1357.52 kJ/mol
+        -analytic -2.6536e+001 -1.6542e-003 2.8262e+003 8.5277e+000 4.4108e+001
+#       -Range:  0-300
+
+PuO2HPO4
+       PuO2HPO4  =  + 1.0000 HPO4-- + 1.0000 PuO2++
+        log_k           -12.6074
+	-delta_H	-10.108	kJ/mol	# Calculated enthalpy of reaction	PuO2HPO4
+#	Enthalpy of formation:	-2103.55 kJ/mol
+        -analytic -1.6296e+002 -6.6166e-002 3.0557e+003 6.4577e+001 4.7729e+001
+#       -Range:  0-300
+
+PuO2OH(am)
+       PuO2OH +1.0000 H+  =  + 1.0000 H2O + 1.0000 PuO2+
+        log_k           5.4628
+	-delta_H	-42.4933	kJ/mol	# Calculated enthalpy of reaction	PuO2OH(am)
+#	Enthalpy of formation:	-1157.53 kJ/mol
+        -analytic -3.1316e+000 6.7573e-003 2.6884e+003 -9.8622e-001 4.1951e+001
+#       -Range:  0-300
+
+Pyrite
+        FeS2 +1.0000 H2O  =  + 0.2500 H+ + 0.2500 SO4-- + 1.0000 Fe++ + 1.7500 HS-
+        log_k           -24.6534
+	-delta_H	109.535	kJ/mol	# Calculated enthalpy of reaction	Pyrite
+#	Enthalpy of formation:	-41 kcal/mol
+        -analytic -2.4195e+002 -8.7948e-002 -6.2911e+002 9.9248e+001 -9.7454e+000
+#       -Range:  0-300
+
+Pyrolusite
+        MnO2  =  + 0.5000 Mn++ + 0.5000 MnO4--
+        log_k           -17.6439
+	-delta_H	83.3804	kJ/mol	# Calculated enthalpy of reaction	Pyrolusite
+#	Enthalpy of formation:	-520.031 kJ/mol
+        -analytic -1.1541e+002 -4.1665e-002 -1.8960e+003 4.7094e+001 -2.9551e+001
+#       -Range:  0-300
+
+Pyromorphite
+        Pb5(PO4)3Cl +3.0000 H+  =  + 1.0000 Cl- + 3.0000 HPO4-- + 5.0000 Pb++
+        log_k           -47.8954
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Pyromorphite
+#	Enthalpy of formation:	0 kcal/mol
+
+Pyromorphite-OH
+        Pb5(OH)(PO4)3 +4.0000 H+  =  + 1.0000 H2O + 3.0000 HPO4-- + 5.0000 Pb++
+        log_k           -26.2653
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Pyromorphite-OH
+#	Enthalpy of formation:	0 kcal/mol
+
+Pyrophyllite
+        Al2Si4O10(OH)2 +6.0000 H+  =  + 2.0000 Al+++ + 4.0000 H2O + 4.0000 SiO2
+        log_k           0.4397
+	-delta_H	-102.161	kJ/mol	# Calculated enthalpy of reaction	Pyrophyllite
+#	Enthalpy of formation:	-1345.31 kcal/mol
+        -analytic 1.1066e+001 1.2707e-002 1.6417e+004 -1.9596e+001 -1.8791e+006
+#       -Range:  0-300
+
+Pyrrhotite
+        FeS +1.0000 H+  =  + 1.0000 Fe++ + 1.0000 HS-
+        log_k           -3.7193
+	-delta_H	-7.9496	kJ/mol	# Calculated enthalpy of reaction	Pyrrhotite
+#	Enthalpy of formation:	-24 kcal/mol
+        -analytic -1.5785e+002 -5.2258e-002 3.9711e+003 6.3195e+001 6.2012e+001
+#       -Range:  0-300
+
+Quartz
+        SiO2  =  + 1.0000 SiO2
+        log_k           -3.9993
+	-delta_H	32.949	kJ/mol	# Calculated enthalpy of reaction	Quartz
+#	Enthalpy of formation:	-217.65 kcal/mol
+        -analytic 7.7698e-002 1.0612e-002 3.4651e+003 -4.3551e+000 -7.2138e+005
+#       -Range:  0-300
+
+Ra
+       Ra +2.0000 H+ +0.5000 O2  =  + 1.0000 H2O + 1.0000 Ra++
+        log_k           141.3711
+	-delta_H	-807.374	kJ/mol	# Calculated enthalpy of reaction	Ra
+#	Enthalpy of formation:	0 kJ/mol
+        -analytic 4.9867e+001 5.9412e-003 4.0293e+004 -1.8356e+001 6.8421e+002
+#       -Range:  0-200
+
+Ra(NO3)2
+       Ra(NO3)2  =  + 1.0000 Ra++ + 2.0000 NO3-
+        log_k           -2.2419
+	-delta_H	50.4817	kJ/mol	# Calculated enthalpy of reaction	Ra(NO3)2
+#	Enthalpy of formation:	-991.706 kJ/mol
+        -analytic 2.2001e+001 -9.5263e-003 -3.9389e+003 -3.3143e+000 -6.6896e+001
+#       -Range:  0-200
+
+RaCl2:2H2O
+       RaCl2:2H2O  =  + 1.0000 Ra++ + 2.0000 Cl- + 2.0000 H2O
+        log_k           -0.7647
+	-delta_H	32.6266	kJ/mol	# Calculated enthalpy of reaction	RaCl2:2H2O
+#	Enthalpy of formation:	-1466.07 kJ/mol
+        -analytic -2.5033e+001 -1.8918e-002 -1.5713e+003 1.4213e+001 -2.6673e+001
+#       -Range:  0-200
+
+RaSO4
+       RaSO4  =  + 1.0000 Ra++ + 1.0000 SO4--
+        log_k           -10.4499
+	-delta_H	40.309	kJ/mol	# Calculated enthalpy of reaction	RaSO4
+#	Enthalpy of formation:	-1477.51 kJ/mol
+        -analytic 4.8025e+001 -1.1376e-002 -5.1347e+003 -1.5306e+001 -8.7211e+001
+#       -Range:  0-200
+
+Rankinite
+        Ca3Si2O7 +6.0000 H+  =  + 2.0000 SiO2 + 3.0000 Ca++ + 3.0000 H2O
+        log_k           51.9078
+	-delta_H	-302.089	kJ/mol	# Calculated enthalpy of reaction	Rankinite
+#	Enthalpy of formation:	-941.7 kcal/mol
+        -analytic -9.6393e+001 -1.6592e-002 2.4832e+004 3.2541e+001 -9.4630e+005
+#       -Range:  0-300
+
+Rb
+       Rb +1.0000 H+ +0.2500 O2  =  + 0.5000 H2O + 1.0000 Rb+
+        log_k           71.1987
+	-delta_H	-391.009	kJ/mol	# Calculated enthalpy of reaction	Rb
+#	Enthalpy of formation:	0 kJ/mol
+        -analytic -2.1179e+001 -8.7978e-003 2.0934e+004 1.0011e+001 3.2667e+002
+#       -Range:  0-300
+
+Rb2UO4
+       Rb2UO4 +4.0000 H+  =  + 1.0000 UO2++ + 2.0000 H2O + 2.0000 Rb+
+        log_k           34.0089
+	-delta_H	-170.224	kJ/mol	# Calculated enthalpy of reaction	Rb2UO4
+#	Enthalpy of formation:	-1922.7 kJ/mol
+        -analytic -3.8205e+001 3.1862e-003 1.0973e+004 1.3925e+001 1.8636e+002
+#       -Range:  0-200
+
+Re
+       Re +1.7500 O2 +0.5000 H2O  =  + 1.0000 H+ + 1.0000 ReO4-
+        log_k           105.9749
+	-delta_H	-623.276	kJ/mol	# Calculated enthalpy of reaction	Re
+#	Enthalpy of formation:	0 kJ/mol
+        -analytic 1.4535e+001 -2.9877e-002 2.9910e+004 0.0000e+000 0.0000e+000
+#       -Range:  0-300
+
+Realgar
+        AsS +2.0000 H2O  =  + 0.5000 S2O4-- + 1.0000 AsH3 + 1.0000 H+
+        log_k           -60.2768
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Realgar
+#	Enthalpy of formation:	-71.406 kJ/mol
+
+Rhodochrosite
+        MnCO3 +1.0000 H+  =  + 1.0000 HCO3- + 1.0000 Mn++
+        log_k           -0.1928
+	-delta_H	-21.3426	kJ/mol	# Calculated enthalpy of reaction	Rhodochrosite
+#	Enthalpy of formation:	-212.521 kcal/mol
+        -analytic -1.6195e+002 -4.9344e-002 5.0937e+003 6.4402e+001 7.9531e+001
+#       -Range:  0-300
+
+Rhodonite
+        MnSiO3 +2.0000 H+  =  + 1.0000 H2O + 1.0000 Mn++ + 1.0000 SiO2
+        log_k           9.7301
+	-delta_H	-64.7121	kJ/mol	# Calculated enthalpy of reaction	Rhodonite
+#	Enthalpy of formation:	-1319.42 kJ/mol
+        -analytic 2.0585e+001 4.9941e-003 4.5816e+003 -9.8212e+000 -3.0658e+005
+#       -Range:  0-300
+
+Ripidolite-14A
+        Mg3Fe2Al2Si3O10(OH)8 +16.0000 H+  =  + 2.0000 Al+++ + 2.0000 Fe++ + 3.0000 Mg++ + 3.0000 SiO2 + 12.0000 H2O
+        log_k           60.9638
+	-delta_H	-572.472	kJ/mol	# Calculated enthalpy of reaction	Ripidolite-14A
+#	Enthalpy of formation:	-1947.87 kcal/mol
+        -analytic -1.8376e+002 -6.1934e-002 3.2458e+004 6.2290e+001 5.0653e+002
+#       -Range:  0-300
+
+Ripidolite-7A
+        Mg3Fe2Al2Si3O10(OH)8 +16.0000 H+  =  + 2.0000 Al+++ + 2.0000 Fe++ + 3.0000 Mg++ + 3.0000 SiO2 + 12.0000 H2O
+        log_k           64.3371
+	-delta_H	-586.325	kJ/mol	# Calculated enthalpy of reaction	Ripidolite-7A
+#	Enthalpy of formation:	-1944.56 kcal/mol
+        -analytic -1.9557e+002 -6.3779e-002 3.3634e+004 6.7057e+001 5.2489e+002
+#       -Range:  0-300
+
+Romarchite
+        SnO +2.0000 H+  =  + 1.0000 H2O + 1.0000 Sn++
+        log_k           1.3625
+	-delta_H	-8.69017	kJ/mol	# Calculated enthalpy of reaction	Romarchite
+#	Enthalpy of formation:	-68.34 kcal/mol
+        -analytic -6.3187e+001 -1.5821e-002 2.2786e+003 2.4900e+001 3.5574e+001
+#       -Range:  0-300
+
+Ru
+       Ru +2.0000 H+ +0.5000 O2  =  + 1.0000 H2O + 1.0000 Ru++
+        log_k           16.6701
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Ru
+#	Enthalpy of formation:	0 kJ/mol
+
+Ru(OH)3:H2O(am)
+       Ru(OH)3:H2O +3.0000 H+  =  + 1.0000 Ru+++ + 4.0000 H2O
+        log_k           1.6338
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Ru(OH)3:H2O(am)
+#	Enthalpy of formation:	0 kcal/mol
+
+RuBr3
+       RuBr3  =  + 1.0000 Ru+++ + 3.0000 Br-
+        log_k           3.1479
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	RuBr3
+#	Enthalpy of formation:	-147.76 kJ/mol
+
+RuCl3
+       RuCl3  =  + 1.0000 Ru+++ + 3.0000 Cl-
+        log_k           10.8215
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	RuCl3
+#	Enthalpy of formation:	-221.291 kJ/mol
+
+RuI3
+       RuI3  =  + 1.0000 Ru+++ + 3.0000 I-
+        log_k           -12.4614
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	RuI3
+#	Enthalpy of formation:	-58.425 kJ/mol
+
+RuO2
+       RuO2 +2.0000 H+  =  + 1.0000 Ru(OH)2++
+        log_k           -5.4835
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	RuO2
+#	Enthalpy of formation:	-307.233 kJ/mol
+
+RuO2:2H2O(am)
+       RuO2:2H2O +2.0000 H+  =  + 1.0000 Ru(OH)2++ + 2.0000 H2O
+        log_k           0.9045
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	RuO2:2H2O(am)
+#	Enthalpy of formation:	0 kcal/mol
+
+RuO4
+       RuO4  =  + 1.0000 RuO4
+        log_k           -0.9636
+	-delta_H	6.305	kJ/mol	# Calculated enthalpy of reaction	RuO4
+#	Enthalpy of formation:	-244.447 kJ/mol
+
+RuSe2
+       RuSe2 +2.0000 H2O  =  + 1.0000 Ru(OH)2++ + 2.0000 H+ + 2.0000 Se--
+        log_k           -113.7236
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	RuSe2
+#	Enthalpy of formation:	-146.274 kJ/mol
+
+Rutherfordine
+        UO2CO3 +1.0000 H+  =  + 1.0000 HCO3- + 1.0000 UO2++
+        log_k           -4.1064
+	-delta_H	-19.4032	kJ/mol	# Calculated enthalpy of reaction	Rutherfordine
+#	Enthalpy of formation:	-1689.53 kJ/mol
+        -analytic -8.8224e+001 -3.1434e-002 2.6675e+003 3.4161e+001 4.1650e+001
+#       -Range:  0-300
+
+Rutile
+        TiO2 +2.0000 H2O  =  + 1.0000 Ti(OH)4
+        log_k           -9.6452
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Rutile
+#	Enthalpy of formation:	-226.107 kcal/mol
+
+S
+       S +1.0000 H2O  =  + 0.5000 O2 + 1.0000 H+ + 1.0000 HS-
+        log_k           -45.0980
+	-delta_H	263.663	kJ/mol	# Calculated enthalpy of reaction	S
+#	Enthalpy of formation:	0 kJ/mol
+        -analytic -8.8928e+001 -2.8454e-002 -1.1516e+004 3.6747e+001 -1.7966e+002
+#       -Range:  0-300
+
+Safflorite
+        CoAs2 +2.0000 H2O +1.0000 H+ +0.5000 O2  =  + 1.0000 AsH3 + 1.0000 Co++ + 1.0000 H2AsO3-
+        log_k           -3.6419
+	-delta_H	-52.7226	kJ/mol	# Calculated enthalpy of reaction	Safflorite
+#	Enthalpy of formation:	-23.087 kcal/mol
+
+Saleeite
+        Mg(UO2)2(PO4)2 +2.0000 H+  =  + 1.0000 Mg++ + 2.0000 HPO4-- + 2.0000 UO2++
+        log_k           -19.4575
+	-delta_H	-110.816	kJ/mol	# Calculated enthalpy of reaction	Saleeite
+#	Enthalpy of formation:	-1189.61 kcal/mol
+        -analytic -6.0028e+001 -4.4391e-002 3.9168e+003 1.6428e+001 6.6533e+001
+#       -Range:  0-200
+
+Sanbornite
+        BaSi2O5 +2.0000 H+  =  + 1.0000 Ba++ + 1.0000 H2O + 2.0000 SiO2
+        log_k           9.4753
+	-delta_H	-31.0845	kJ/mol	# Calculated enthalpy of reaction	Sanbornite
+#	Enthalpy of formation:	-2547.8 kJ/mol
+        -analytic -2.5381e+001 1.2999e-002 1.2330e+004 2.1053e+000 -1.3913e+006
+#       -Range:  0-300
+
+Sanidine_high
+        KAlSi3O8 +4.0000 H+  =  + 1.0000 Al+++ + 1.0000 K+ + 2.0000 H2O + 3.0000 SiO2
+        log_k           0.9239
+	-delta_H	-35.0284	kJ/mol	# Calculated enthalpy of reaction	Sanidine_high
+#	Enthalpy of formation:	-946.538 kcal/mol
+        -analytic -3.4889e+000 1.4495e-002 1.2856e+004 -9.8978e+000 -1.6572e+006
+#       -Range:  0-300
+
+Saponite-Ca
+        Ca.165Mg3Al.33Si3.67O10(OH)2 +7.3200 H+  =  + 0.1650 Ca++ + 0.3300 Al+++ + 3.0000 Mg++ + 3.6700 SiO2 + 4.6600 H2O
+        log_k           26.2900
+	-delta_H	-207.971	kJ/mol	# Calculated enthalpy of reaction	Saponite-Ca
+#	Enthalpy of formation:	-1436.51 kcal/mol
+        -analytic -4.6904e+001 6.2555e-003 2.2572e+004 5.3198e+000 -1.5725e+006
+#       -Range:  0-300
+
+Saponite-Cs
+        Cs.33Si3.67Al.33Mg3O10(OH)2 +7.3200 H+  =  + 0.3300 Al+++ + 0.3300 Cs+ + 3.0000 Mg++ + 3.6700 SiO2 + 4.6600 H2O
+        log_k           25.8528
+	-delta_H	-195.407	kJ/mol	# Calculated enthalpy of reaction	Saponite-Cs
+#	Enthalpy of formation:	-1438.44 kcal/mol
+        -analytic -7.7732e+001 -3.6418e-005 2.3346e+004 1.7578e+001 -1.6319e+006
+#       -Range:  0-300
+
+Saponite-H
+        H.33Mg3Al.33Si3.67O10(OH)2 +6.9900 H+  =  + 0.3300 Al+++ + 3.0000 Mg++ + 3.6700 SiO2 + 4.6600 H2O
+        log_k           25.3321
+	-delta_H	-200.235	kJ/mol	# Calculated enthalpy of reaction	Saponite-H
+#	Enthalpy of formation:	-1416.94 kcal/mol
+        -analytic -3.9828e+001 8.9566e-003 2.2165e+004 2.3941e+000 -1.5933e+006
+#       -Range:  0-300
+
+Saponite-K
+        K.33Mg3Al.33Si3.67O10(OH)2 +7.3200 H+  =  + 0.3300 Al+++ + 0.3300 K+ + 3.0000 Mg++ + 3.6700 SiO2 + 4.6600 H2O
+        log_k           26.0075
+	-delta_H	-196.402	kJ/mol	# Calculated enthalpy of reaction	Saponite-K
+#	Enthalpy of formation:	-1437.74 kcal/mol
+        -analytic 3.2113e+001 1.8392e-002 1.7918e+004 -2.2874e+001 -1.3542e+006
+#       -Range:  0-300
+
+Saponite-Mg
+        Mg3.165Al.33Si3.67O10(OH)2 +7.3200 H+  =  + 0.3300 Al+++ + 3.1650 Mg++ + 3.6700 SiO2 + 4.6600 H2O
+        log_k           26.2523
+	-delta_H	-210.822	kJ/mol	# Calculated enthalpy of reaction	Saponite-Mg
+#	Enthalpy of formation:	-1432.79 kcal/mol
+        -analytic 9.8888e+000 1.4320e-002 1.9418e+004 -1.5259e+001 -1.3716e+006
+#       -Range:  0-300
+
+Saponite-Na
+        Na.33Mg3Al.33Si3.67O10(OH)2 +7.3200 H+  =  + 0.3300 Al+++ + 0.3300 Na+ + 3.0000 Mg++ + 3.6700 SiO2 + 4.6600 H2O
+        log_k           26.3459
+	-delta_H	-201.401	kJ/mol	# Calculated enthalpy of reaction	Saponite-Na
+#	Enthalpy of formation:	-1435.61 kcal/mol
+        -analytic -6.7611e+001 4.7327e-003 2.3586e+004 1.2868e+001 -1.6493e+006
+#       -Range:  0-300
+
+Sb
+       Sb +1.5000 H2O +0.7500 O2  =  + 1.0000 Sb(OH)3
+        log_k           52.7918
+	-delta_H	-335.931	kJ/mol	# Calculated enthalpy of reaction	Sb
+#	Enthalpy of formation:	0 kJ/mol
+
+Sb(OH)3
+       Sb(OH)3  =  + 1.0000 Sb(OH)3
+        log_k           -7.0953
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Sb(OH)3
+#	Enthalpy of formation:	0 kcal/mol
+
+Sb2O3
+       Sb2O3 +3.0000 H2O  =  + 2.0000 Sb(OH)3
+        log_k           -8.9600
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Sb2O3
+#	Enthalpy of formation:	0 kcal/mol
+        -analytic 2.3982e+000 -7.6326e-005 -3.3787e+003 0.0000e+000 0.0000e+000
+#       -Range:  0-300
+
+Sb2O4
+       Sb2O4 +3.0000 H2O  =  + 0.5000 O2 + 2.0000 Sb(OH)3
+        log_k           -39.6139
+	-delta_H	211.121	kJ/mol	# Calculated enthalpy of reaction	Sb2O4
+#	Enthalpy of formation:	-907.251 kJ/mol
+
+Sb2O5
+       Sb2O5 +3.0000 H2O  =  + 1.0000 O2 + 2.0000 Sb(OH)3
+        log_k           -46.9320
+	-delta_H	269.763	kJ/mol	# Calculated enthalpy of reaction	Sb2O5
+#	Enthalpy of formation:	-971.96 kJ/mol
+
+Sb4O6(cubic)
+       Sb4O6 +6.0000 H2O  =  + 4.0000 Sb(OH)3
+        log_k           -19.6896
+	-delta_H	59.898	kJ/mol	# Calculated enthalpy of reaction	Sb4O6(cubic)
+#	Enthalpy of formation:	-1440.02 kJ/mol
+
+Sb4O6(orthorhombic)
+       Sb4O6 +6.0000 H2O  =  + 4.0000 Sb(OH)3
+        log_k           -17.0442
+	-delta_H	37.314	kJ/mol	# Calculated enthalpy of reaction	Sb4O6(orthorhombic)
+#	Enthalpy of formation:	-1417.44 kJ/mol
+
+SbBr3
+       SbBr3 +3.0000 H2O  =  + 1.0000 Sb(OH)3 + 3.0000 Br- + 3.0000 H+
+        log_k           1.0554
+	-delta_H	-21.5871	kJ/mol	# Calculated enthalpy of reaction	SbBr3
+#	Enthalpy of formation:	-259.197 kJ/mol
+
+SbCl3
+       SbCl3 +3.0000 H2O  =  + 1.0000 Sb(OH)3 + 3.0000 Cl- + 3.0000 H+
+        log_k           0.5878
+	-delta_H	-35.393	kJ/mol	# Calculated enthalpy of reaction	SbCl3
+#	Enthalpy of formation:	-382.12 kJ/mol
+
+Sc
+       Sc +3.0000 H+ +0.7500 O2  =  + 1.0000 Sc+++ + 1.5000 H2O
+        log_k           167.2700
+	-delta_H	-1033.87	kJ/mol	# Calculated enthalpy of reaction	Sc
+#	Enthalpy of formation:	0 kJ/mol
+        -analytic -6.6922e+001 -2.9150e-002 5.4559e+004 2.4189e+001 8.5137e+002
+#       -Range:  0-300
+
+Scacchite
+        MnCl2  =  + 1.0000 Mn++ + 2.0000 Cl-
+        log_k           8.7785
+	-delta_H	-73.4546	kJ/mol	# Calculated enthalpy of reaction	Scacchite
+#	Enthalpy of formation:	-481.302 kJ/mol
+        -analytic -2.3476e+002 -8.2437e-002 9.0088e+003 9.6128e+001 1.4064e+002
+#       -Range:  0-300
+
+Schoepite
+        UO3:2H2O +2.0000 H+  =  + 1.0000 UO2++ + 3.0000 H2O
+        log_k           4.8333
+	-delta_H	-50.415	kJ/mol	# Calculated enthalpy of reaction	Schoepite
+#	Enthalpy of formation:	-1826.1 kJ/mol
+        -analytic 1.3645e+001 1.0884e-002 2.5412e+003 -8.3167e+000 3.9649e+001
+#       -Range:  0-300
+
+Schoepite-dehy(.393)
+        UO3:.393H2O +2.0000 H+  =  + 1.0000 UO2++ + 1.3930 H2O
+        log_k           6.7243
+	-delta_H	-69.2728	kJ/mol	# Calculated enthalpy of reaction	Schoepite-dehy(.393)
+#	Enthalpy of formation:	-1347.9 kJ/mol
+        -analytic -5.6487e+001 -3.0358e-003 5.7044e+003 1.8179e+001 9.6887e+001
+#       -Range:  0-200
+
+Schoepite-dehy(.648)
+        UO3:.648H2O +2.0000 H+  =  + 1.0000 UO2++ + 1.6480 H2O
+        log_k           6.2063
+	-delta_H	-65.4616	kJ/mol	# Calculated enthalpy of reaction	Schoepite-dehy(.648)
+#	Enthalpy of formation:	-1424.6 kJ/mol
+        -analytic -6.3010e+001 -3.0276e-003 5.8033e+003 2.0471e+001 9.8569e+001
+#       -Range:  0-200
+
+Schoepite-dehy(.85)
+        UO3:.85H2O +2.0000 H+  =  + 1.0000 UO2++ + 1.8500 H2O
+        log_k           5.0970
+	-delta_H	-56.4009	kJ/mol	# Calculated enthalpy of reaction	Schoepite-dehy(.85)
+#	Enthalpy of formation:	-1491.4 kJ/mol
+        -analytic -6.7912e+001 -3.0420e-003 5.5690e+003 2.2323e+001 9.4593e+001
+#       -Range:  0-200
+
+Schoepite-dehy(.9)
+        UO3:.9H2O +2.0000 H+  =  + 1.0000 UO2++ + 1.9000 H2O
+        log_k           5.0167
+	-delta_H	-55.7928	kJ/mol	# Calculated enthalpy of reaction	Schoepite-dehy(.9)
+#	Enthalpy of formation:	-1506.3 kJ/mol
+        -analytic -1.5998e+001 -2.0144e-003 3.2910e+003 4.2751e+000 5.1358e+001
+#       -Range:  0-300
+
+Schoepite-dehy(1.0)
+        UO3:H2O +2.0000 H+  =  + 1.0000 UO2++ + 2.0000 H2O
+        log_k           5.1031
+	-delta_H	-57.4767	kJ/mol	# Calculated enthalpy of reaction	Schoepite-dehy(1.0)
+#	Enthalpy of formation:	-1533.2 kJ/mol
+        -analytic -7.2080e+001 -3.0503e-003 5.8024e+003 2.3695e+001 9.8557e+001
+#       -Range:  0-200
+
+Scolecite
+        CaAl2Si3O10:3H2O +8.0000 H+  =  + 1.0000 Ca++ + 2.0000 Al+++ + 3.0000 SiO2 + 7.0000 H2O
+        log_k           15.8767
+	-delta_H	-204.93	kJ/mol	# Calculated enthalpy of reaction	Scolecite
+#	Enthalpy of formation:	-6048.92 kJ/mol
+        -analytic 5.0656e+001 -3.1485e-003 1.0574e+004 -2.5663e+001 -5.2769e+005
+#       -Range:  0-300
+
+Se
+       Se +1.0000 H2O +1.0000 O2  =  + 1.0000 SeO3-- + 2.0000 H+
+        log_k           26.1436
+	-delta_H	-211.221	kJ/mol	# Calculated enthalpy of reaction	Se
+#	Enthalpy of formation:	0 kJ/mol
+        -analytic -9.5144e+001 -6.5681e-002 1.0736e+004 4.2358e+001 1.6755e+002
+#       -Range:  0-300
+
+Se2O5
+       Se2O5 +2.0000 H2O  =  + 1.0000 SeO3-- + 1.0000 SeO4-- + 4.0000 H+
+        log_k           9.5047
+	-delta_H	-123.286	kJ/mol	# Calculated enthalpy of reaction	Se2O5
+#	Enthalpy of formation:	-98.8 kcal/mol
+        -analytic 1.1013e+002 -2.4491e-002 -5.6147e+002 -3.6960e+001 -9.5719e+000
+#       -Range:  0-200
+
+SeCl4
+       SeCl4 +3.0000 H2O  =  + 1.0000 SeO3-- + 4.0000 Cl- + 6.0000 H+
+        log_k           14.4361
+	-delta_H	-131.298	kJ/mol	# Calculated enthalpy of reaction	SeCl4
+#	Enthalpy of formation:	-45.1 kcal/mol
+        -analytic -4.0215e+002 -1.8323e-001 1.3074e+004 1.7267e+002 2.0413e+002
+#       -Range:  0-300
+
+SeO3
+       SeO3 +1.0000 H2O  =  + 1.0000 SeO4-- + 2.0000 H+
+        log_k           19.2015
+	-delta_H	-143.022	kJ/mol	# Calculated enthalpy of reaction	SeO3
+#	Enthalpy of formation:	-40.7 kcal/mol
+        -analytic -1.4199e+002 -6.4398e-002 9.5505e+003 5.9941e+001 1.4907e+002
+#       -Range:  0-300
+
+Sellaite
+        MgF2  =  + 1.0000 Mg++ + 2.0000 F-
+        log_k           -9.3843
+	-delta_H	-12.4547	kJ/mol	# Calculated enthalpy of reaction	Sellaite
+#	Enthalpy of formation:	-1124.2 kJ/mol
+        -analytic -2.6901e+002 -8.5487e-002 6.8237e+003 1.0595e+002 1.0656e+002
+#       -Range:  0-300
+
+Sepiolite
+        Mg4Si6O15(OH)2:6H2O +8.0000 H+  =  + 4.0000 Mg++ + 6.0000 SiO2 + 11.0000 H2O
+        log_k           30.4439
+	-delta_H	-157.339	kJ/mol	# Calculated enthalpy of reaction	Sepiolite
+#	Enthalpy of formation:	-2418 kcal/mol
+        -analytic 1.8690e+001 4.7544e-002 2.6765e+004 -2.5301e+001 -2.6498e+006
+#       -Range:  0-300
+
+Shcherbinaite
+        V2O5 +2.0000 H+  =  + 1.0000 H2O + 2.0000 VO2+
+        log_k           -1.4520
+	-delta_H	-34.7917	kJ/mol	# Calculated enthalpy of reaction	Shcherbinaite
+#	Enthalpy of formation:	-1550.6 kJ/mol
+        -analytic -1.4791e+002 -2.2464e-002 6.6865e+003 5.2832e+001 1.0438e+002
+#       -Range:  0-300
+
+Si
+       Si +1.0000 O2  =  + 1.0000 SiO2
+        log_k           148.9059
+	-delta_H	-865.565	kJ/mol	# Calculated enthalpy of reaction	Si
+#	Enthalpy of formation:	0 kJ/mol
+        -analytic -5.7245e+002 -7.6302e-002 8.3516e+004 2.0045e+002 -2.8494e+006
+#       -Range:  0-300
+
+SiO2(am)
+       SiO2  =  + 1.0000 SiO2
+        log_k           -2.7136
+	-delta_H	20.0539	kJ/mol	# Calculated enthalpy of reaction	SiO2(am)
+#	Enthalpy of formation:	-214.568 kcal/mol
+        -analytic 1.2109e+000 7.0767e-003 2.3634e+003 -3.4449e+000 -4.8591e+005
+#       -Range:  0-300
+
+Siderite
+        FeCO3 +1.0000 H+  =  + 1.0000 Fe++ + 1.0000 HCO3-
+        log_k           -0.1920
+	-delta_H	-32.5306	kJ/mol	# Calculated enthalpy of reaction	Siderite
+#	Enthalpy of formation:	-179.173 kcal/mol
+        -analytic -1.5990e+002 -4.9361e-002 5.4947e+003 6.3032e+001 8.5787e+001
+#       -Range:  0-300
+
+Sillimanite
+        Al2SiO5 +6.0000 H+  =  + 1.0000 SiO2 + 2.0000 Al+++ + 3.0000 H2O
+        log_k           16.3080
+	-delta_H	-238.442	kJ/mol	# Calculated enthalpy of reaction	Sillimanite
+#	Enthalpy of formation:	-615.099 kcal/mol
+        -analytic -7.1610e+001 -3.2196e-002 1.2493e+004 2.2449e+001 1.9496e+002
+#       -Range:  0-300
+
+Sklodowskite
+        Mg(H3O)2(UO2)2(SiO4)2:4H2O +6.0000 H+  =  + 1.0000 Mg++ + 2.0000 SiO2 + 2.0000 UO2++ + 10.0000 H2O
+        log_k           13.7915
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Sklodowskite
+#	Enthalpy of formation:	0 kcal/mol
+
+Sm
+       Sm +2.0000 H+ +0.5000 O2  =  + 1.0000 H2O + 1.0000 Sm++
+        log_k           133.1614
+	-delta_H	-783.944	kJ/mol	# Calculated enthalpy of reaction	Sm
+#	Enthalpy of formation:	0 kJ/mol
+        -analytic -7.1599e+001 -2.0083e-002 4.2693e+004 2.7291e+001 6.6621e+002
+#       -Range:  0-300
+
+Sm(OH)3
+       Sm(OH)3 +3.0000 H+  =  + 1.0000 Sm+++ + 3.0000 H2O
+        log_k           16.4852
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Sm(OH)3
+#	Enthalpy of formation:	0 kcal/mol
+
+Sm(OH)3(am)
+       Sm(OH)3 +3.0000 H+  =  + 1.0000 Sm+++ + 3.0000 H2O
+        log_k           18.5852
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Sm(OH)3(am)
+#	Enthalpy of formation:	0 kcal/mol
+
+Sm2(CO3)3
+       Sm2(CO3)3 +3.0000 H+  =  + 2.0000 Sm+++ + 3.0000 HCO3-
+        log_k           -3.5136
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Sm2(CO3)3
+#	Enthalpy of formation:	0 kcal/mol
+
+Sm2(SO4)3
+       Sm2(SO4)3  =  + 2.0000 Sm+++ + 3.0000 SO4--
+        log_k           -9.8000
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Sm2(SO4)3
+#	Enthalpy of formation:	0 kcal/mol
+
+Sm2O3
+       Sm2O3 +6.0000 H+  =  + 2.0000 Sm+++ + 3.0000 H2O
+        log_k           42.9000
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Sm2O3
+#	Enthalpy of formation:	0 kcal/mol
+
+SmF3:.5H2O
+       SmF3:.5H2O  =  + 0.5000 H2O + 1.0000 Sm+++ + 3.0000 F-
+        log_k           -17.5000
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	SmF3:.5H2O
+#	Enthalpy of formation:	0 kcal/mol
+
+SmPO4:10H2O
+       SmPO4:10H2O +1.0000 H+  =  + 1.0000 HPO4-- + 1.0000 Sm+++ + 10.0000 H2O
+        log_k           -12.1782
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	SmPO4:10H2O
+#	Enthalpy of formation:	0 kcal/mol
+
+Smectite-high-Fe-Mg
+#        Ca.025Na.1K.2Fe++.5Fe+++.2Mg1.15Al1.25Si3.5H2O12 +8.0000 H+  =  + 0.0250 Ca++ + 0.1000 Na+ + 0.2000 Fe+++ + 0.2000 K+ + 0.5000 Fe++ + 1.1500 Mg++ + 1.2500 Al+++ + 3.5000 SiO2 + 5.0000 H2O
+        Ca.025Na.1K.2Fe.5Fe.2Mg1.15Al1.25Si3.5H2O12 +8.0000 H+  =  + 0.0250 Ca++ + 0.1000 Na+ + 0.2000 Fe+++ + 0.2000 K+ + 0.5000 Fe++ + 1.1500 Mg++ + 1.2500 Al+++ + 3.5000 SiO2 + 5.0000 H2O 
+        log_k           17.4200
+	-delta_H	-199.841	kJ/mol	# Calculated enthalpy of reaction	Smectite-high-Fe-Mg
+#	Enthalpy of formation:	-1351.39 kcal/mol
+        -analytic -9.6102e+000 1.2551e-003 1.8157e+004 -7.9862e+000 -1.3005e+006
+#       -Range:  0-300
+
+Smectite-low-Fe-Mg
+#        Ca.02Na.15K.2Fe++.29Fe+++.16Mg.9Al1.25Si3.75H2O1 +7.0000 H+  =  + 0.0200 Ca++ + 0.1500 Na+ + 0.1600 Fe+++ + 0.2000 K+ + 0.2900 Fe++ + 0.9000 Mg++ + 1.2500 Al+++ + 3.7500 SiO2 + 4.5000 H2O
+        Ca.02Na.15K.2Fe.29Fe.16Mg.9Al1.25Si3.75H2O12 +7.0000 H+  =  + 0.0200 Ca++ + 0.1500 Na+ + 0.1600 Fe+++ + 0.2000 K+ + 0.2900 Fe++ + 0.9000 Mg++ + 1.2500 Al+++ + 3.7500 SiO2 + 4.5000 H2O 
+        log_k           11.0405
+	-delta_H	-144.774	kJ/mol	# Calculated enthalpy of reaction	Smectite-low-Fe-Mg
+#	Enthalpy of formation:	-1352.12 kcal/mol
+        -analytic -1.7003e+001 6.9848e-003 1.8359e+004 -6.8896e+000 -1.6637e+006
+#       -Range:  0-300
+
+Smithsonite
+        ZnCO3 +1.0000 H+  =  + 1.0000 HCO3- + 1.0000 Zn++
+        log_k           0.4633
+	-delta_H	-30.5348	kJ/mol	# Calculated enthalpy of reaction	Smithsonite
+#	Enthalpy of formation:	-194.26 kcal/mol
+        -analytic -1.6452e+002 -5.0231e-002 5.5925e+003 6.5139e+001 8.7314e+001
+#       -Range:  0-300
+
+Sn
+       Sn +2.0000 H+ +0.5000 O2  =  + 1.0000 H2O + 1.0000 Sn++
+        log_k           47.8615
+	-delta_H	-288.558	kJ/mol	# Calculated enthalpy of reaction	Sn
+#	Enthalpy of formation:	0 kcal/mol
+        -analytic -1.3075e+002 -3.3807e-002 1.9548e+004 5.0382e+001 -1.3868e+005
+#       -Range:  0-300
+
+Sn(OH)2
+       Sn(OH)2 +2.0000 H+  =  + 1.0000 Sn++ + 2.0000 H2O
+        log_k           1.8400
+	-delta_H	-19.6891	kJ/mol	# Calculated enthalpy of reaction	Sn(OH)2
+#	Enthalpy of formation:	-560.774 kJ/mol
+        -analytic -6.1677e+001 -5.3258e-003 3.3656e+003 2.1748e+001 5.7174e+001
+#       -Range:  0-200
+
+Sn(SO4)2
+       Sn(SO4)2  =  + 1.0000 Sn++++ + 2.0000 SO4--
+        log_k           16.0365
+	-delta_H	-159.707	kJ/mol	# Calculated enthalpy of reaction	Sn(SO4)2
+#	Enthalpy of formation:	-389.4 kcal/mol
+        -analytic 1.7787e+001 -5.1758e-002 3.7671e+003 4.1861e-001 6.3965e+001
+#       -Range:  0-200
+
+Sn3S4
+       Sn3S4 +4.0000 H+  =  + 1.0000 Sn++++ + 2.0000 Sn++ + 4.0000 HS-
+        log_k           -61.9790
+	-delta_H	318.524	kJ/mol	# Calculated enthalpy of reaction	Sn3S4
+#	Enthalpy of formation:	-88.5 kcal/mol
+        -analytic -8.1325e+001 -7.4589e-002 -1.7953e+004 4.1138e+001 -3.0484e+002
+#       -Range:  0-200
+
+SnBr2
+       SnBr2  =  + 1.0000 Sn++ + 2.0000 Br-
+        log_k           -1.4369
+	-delta_H	8.24248	kJ/mol	# Calculated enthalpy of reaction	SnBr2
+#	Enthalpy of formation:	-62.15 kcal/mol
+        -analytic 2.5384e+001 -1.7350e-002 -2.6653e+003 -5.1400e+000 -4.5269e+001
+#       -Range:  0-200
+
+SnBr4
+       SnBr4  =  + 1.0000 Sn++++ + 4.0000 Br-
+        log_k           11.1272
+	-delta_H	-78.3763	kJ/mol	# Calculated enthalpy of reaction	SnBr4
+#	Enthalpy of formation:	-377.391 kJ/mol
+        -analytic 1.3516e+001 -5.5193e-002 -8.1888e+001 5.7935e+000 -1.3940e+000
+#       -Range:  0-200
+
+SnCl2
+       SnCl2  =  + 1.0000 Sn++ + 2.0000 Cl-
+        log_k           0.3225
+	-delta_H	-11.9913	kJ/mol	# Calculated enthalpy of reaction	SnCl2
+#	Enthalpy of formation:	-79.1 kcal/mol
+        -analytic 7.9717e+000 -2.1475e-002 -1.1676e+003 1.0749e+000 -1.9829e+001
+#       -Range:  0-200
+
+SnSO4
+       SnSO4  =  + 1.0000 SO4-- + 1.0000 Sn++
+        log_k           -23.9293
+	-delta_H	96.232	kJ/mol	# Calculated enthalpy of reaction	SnSO4
+#	Enthalpy of formation:	-242.5 kcal/mol
+        -analytic 3.0046e+001 -1.4238e-002 -7.5915e+003 -9.8122e+000 -1.2892e+002
+#       -Range:  0-200
+
+SnSe
+       SnSe  =  + 1.0000 Se-- + 1.0000 Sn++
+        log_k           -32.9506
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	SnSe
+#	Enthalpy of formation:	-21.2 kcal/mol
+        -analytic 4.2342e+000 9.5462e-004 -8.0009e+003 -4.2997e+000 -1.3587e+002
+#       -Range:  0-200
+
+SnSe2
+       SnSe2  =  + 1.0000 Sn++++ + 2.0000 Se--
+        log_k           -66.6570
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	SnSe2
+#	Enthalpy of formation:	-29.8 kcal/mol
+        -analytic -3.6819e+001 -2.0966e-002 -1.5197e+004 1.1070e+001 -2.5806e+002
+#       -Range:  0-200
+
+Soddyite
+        (UO2)2SiO4:2H2O +4.0000 H+  =  + 1.0000 SiO2 + 2.0000 UO2++ + 4.0000 H2O
+        log_k           0.3920
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Soddyite
+#	Enthalpy of formation:	0 kcal/mol
+
+Sphaerocobaltite
+        CoCO3 +1.0000 H+  =  + 1.0000 Co++ + 1.0000 HCO3-
+        log_k           -0.2331
+	-delta_H	-30.7064	kJ/mol	# Calculated enthalpy of reaction	Sphaerocobaltite
+#	Enthalpy of formation:	-171.459 kcal/mol
+        -analytic -1.5709e+002 -4.8957e-002 5.3158e+003 6.2075e+001 8.2995e+001
+#       -Range:  0-300
+
+Sphalerite
+        ZnS +1.0000 H+  =  + 1.0000 HS- + 1.0000 Zn++
+        log_k           -11.4400
+	-delta_H	35.5222	kJ/mol	# Calculated enthalpy of reaction	Sphalerite
+#	Enthalpy of formation:	-49 kcal/mol
+        -analytic -1.5497e+002 -4.8953e-002 1.7850e+003 6.1472e+001 2.7899e+001
+#       -Range:  0-300
+
+Spinel
+        Al2MgO4 +8.0000 H+  =  + 1.0000 Mg++ + 2.0000 Al+++ + 4.0000 H2O
+        log_k           37.6295
+	-delta_H	-398.108	kJ/mol	# Calculated enthalpy of reaction	Spinel
+#	Enthalpy of formation:	-546.847 kcal/mol
+        -analytic -3.3895e+002 -8.3595e-002 2.9251e+004 1.2260e+002 4.5654e+002
+#       -Range:  0-300
+
+Spinel-Co
+        Co3O4 +8.0000 H+  =  + 1.0000 Co++ + 2.0000 Co+++ + 4.0000 H2O
+        log_k           -6.4852
+	-delta_H	-126.415	kJ/mol	# Calculated enthalpy of reaction	Spinel-Co
+#	Enthalpy of formation:	-891 kJ/mol
+        -analytic -3.2239e+002 -8.0782e-002 1.4635e+004 1.1755e+002 2.2846e+002
+#       -Range:  0-300
+
+Spodumene
+        LiAlSi2O6 +4.0000 H+  =  + 1.0000 Al+++ + 1.0000 Li+ + 2.0000 H2O + 2.0000 SiO2
+        log_k           6.9972
+	-delta_H	-89.1817	kJ/mol	# Calculated enthalpy of reaction	Spodumene
+#	Enthalpy of formation:	-3054.75 kJ/mol
+        -analytic -9.8111e+000 2.1191e-003 9.6920e+003 -3.0484e+000 -7.8822e+005
+#       -Range:  0-300
+
+Sr
+       Sr +2.0000 H+ +0.5000 O2  =  + 1.0000 H2O + 1.0000 Sr++
+        log_k           141.7816
+	-delta_H	-830.679	kJ/mol	# Calculated enthalpy of reaction	Sr
+#	Enthalpy of formation:	0 kJ/mol
+        -analytic -1.6271e+002 -3.1212e-002 5.1520e+004 5.9178e+001 -4.8390e+005
+#       -Range:  0-300
+
+Sr(NO3)2
+       Sr(NO3)2  =  + 1.0000 Sr++ + 2.0000 NO3-
+        log_k           1.1493
+	-delta_H	13.7818	kJ/mol	# Calculated enthalpy of reaction	Sr(NO3)2
+#	Enthalpy of formation:	-978.311 kJ/mol
+        -analytic 2.8914e+000 -1.2487e-002 -1.4872e+003 2.8124e+000 -2.5256e+001
+#       -Range:  0-200
+
+Sr(NO3)2:4H2O
+       Sr(NO3)2:4H2O  =  + 1.0000 Sr++ + 2.0000 NO3- + 4.0000 H2O
+        log_k           0.6976
+	-delta_H	47.9045	kJ/mol	# Calculated enthalpy of reaction	Sr(NO3)2:4H2O
+#	Enthalpy of formation:	-2155.79 kJ/mol
+        -analytic -8.4518e+001 -9.1155e-003 1.0856e+003 3.4061e+001 1.8464e+001
+#       -Range:  0-200
+
+Sr(OH)2
+       Sr(OH)2 +2.0000 H+  =  + 1.0000 Sr++ + 2.0000 H2O
+        log_k           27.5229
+	-delta_H	-153.692	kJ/mol	# Calculated enthalpy of reaction	Sr(OH)2
+#	Enthalpy of formation:	-968.892 kJ/mol
+        -analytic -5.1871e+001 -2.9123e-003 1.0175e+004 1.8643e+001 1.7280e+002
+#       -Range:  0-200
+
+Sr2SiO4
+       Sr2SiO4 +4.0000 H+  =  + 1.0000 SiO2 + 2.0000 H2O + 2.0000 Sr++
+        log_k           42.8076
+	-delta_H	-244.583	kJ/mol	# Calculated enthalpy of reaction	Sr2SiO4
+#	Enthalpy of formation:	-2306.61 kJ/mol
+        -analytic 3.0319e+001 2.0204e-003 1.2729e+004 -1.1584e+001 -1.9480e+005
+#       -Range:  0-300
+
+Sr3(AsO4)2
+       Sr3(AsO4)2 +4.0000 H+  =  + 2.0000 H2AsO4- + 3.0000 Sr++
+        log_k           20.6256
+	-delta_H	-152.354	kJ/mol	# Calculated enthalpy of reaction	Sr3(AsO4)2
+#	Enthalpy of formation:	-3319.49 kJ/mol
+        -analytic -8.4749e+001 -2.9367e-002 9.5849e+003 3.3126e+001 1.6279e+002
+#       -Range:  0-200
+
+SrBr2
+       SrBr2  =  + 1.0000 Sr++ + 2.0000 Br-
+        log_k           13.1128
+	-delta_H	-75.106	kJ/mol	# Calculated enthalpy of reaction	SrBr2
+#	Enthalpy of formation:	-718.808 kJ/mol
+        -analytic -1.8512e+002 -7.2423e-002 7.6861e+003 7.8401e+001 1.1999e+002
+#       -Range:  0-300
+
+SrBr2:6H2O
+       SrBr2:6H2O  =  + 1.0000 Sr++ + 2.0000 Br- + 6.0000 H2O
+        log_k           3.6678
+	-delta_H	23.367	kJ/mol	# Calculated enthalpy of reaction	SrBr2:6H2O
+#	Enthalpy of formation:	-2532.31 kJ/mol
+        -analytic -2.2470e+002 -6.7920e-002 4.9432e+003 9.3758e+001 7.7200e+001
+#       -Range:  0-300
+
+SrBr2:H2O
+       SrBr2:H2O  =  + 1.0000 H2O + 1.0000 Sr++ + 2.0000 Br-
+        log_k           9.6057
+	-delta_H	-47.5853	kJ/mol	# Calculated enthalpy of reaction	SrBr2:H2O
+#	Enthalpy of formation:	-1032.17 kJ/mol
+        -analytic -1.9103e+002 -7.1402e-002 6.6358e+003 8.0673e+001 1.0360e+002
+#       -Range:  0-300
+
+SrCl2
+       SrCl2  =  + 1.0000 Sr++ + 2.0000 Cl-
+        log_k           7.9389
+	-delta_H	-55.0906	kJ/mol	# Calculated enthalpy of reaction	SrCl2
+#	Enthalpy of formation:	-829.976 kJ/mol
+        -analytic -2.0097e+002 -7.6193e-002 7.0396e+003 8.4050e+001 1.0991e+002
+#       -Range:  0-300
+
+SrCl2:2H2O
+       SrCl2:2H2O  =  + 1.0000 Sr++ + 2.0000 Cl- + 2.0000 H2O
+        log_k           3.3248
+	-delta_H	-17.7313	kJ/mol	# Calculated enthalpy of reaction	SrCl2:2H2O
+#	Enthalpy of formation:	-1439.01 kJ/mol
+        -analytic -2.1551e+002 -7.4349e-002 5.9400e+003 8.9330e+001 9.2752e+001
+#       -Range:  0-300
+
+SrCl2:6H2O
+       SrCl2:6H2O  =  + 1.0000 Sr++ + 2.0000 Cl- + 6.0000 H2O
+        log_k           1.5038
+	-delta_H	24.6964	kJ/mol	# Calculated enthalpy of reaction	SrCl2:6H2O
+#	Enthalpy of formation:	-2624.79 kJ/mol
+        -analytic -1.3225e+002 -1.8260e-002 3.7077e+003 5.1224e+001 6.3008e+001
+#       -Range:  0-200
+
+SrCl2:H2O
+       SrCl2:H2O  =  + 1.0000 H2O + 1.0000 Sr++ + 2.0000 Cl-
+        log_k           4.7822
+	-delta_H	-33.223	kJ/mol	# Calculated enthalpy of reaction	SrCl2:H2O
+#	Enthalpy of formation:	-1137.68 kJ/mol
+        -analytic -2.1825e+002 -7.7851e-002 6.5957e+003 9.0555e+001 1.0298e+002
+#       -Range:  0-300
+
+SrCrO4
+       SrCrO4  =  + 1.0000 CrO4-- + 1.0000 Sr++
+        log_k           -3.8849
+	-delta_H	-1.73636	kJ/mol	# Calculated enthalpy of reaction	SrCrO4
+#	Enthalpy of formation:	-341.855 kcal/mol
+        -analytic 2.3424e+001 -1.5589e-002 -2.1393e+003 -6.2628e+000 -3.6337e+001
+#       -Range:  0-200
+
+SrF2
+       SrF2  =  + 1.0000 Sr++ + 2.0000 F-
+        log_k           -8.5400
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	SrF2
+#	Enthalpy of formation:	0 kcal/mol
+
+SrHPO4
+       SrHPO4  =  + 1.0000 HPO4-- + 1.0000 Sr++
+        log_k           -6.2416
+	-delta_H	-19.7942	kJ/mol	# Calculated enthalpy of reaction	SrHPO4
+#	Enthalpy of formation:	-1823.19 kJ/mol
+        -analytic 5.4057e+000 -1.8533e-002 -8.2021e+002 -1.3667e+000 -1.3930e+001
+#       -Range:  0-200
+
+SrI2
+       SrI2  =  + 1.0000 Sr++ + 2.0000 I-
+        log_k           19.2678
+	-delta_H	-103.218	kJ/mol	# Calculated enthalpy of reaction	SrI2
+#	Enthalpy of formation:	-561.494 kJ/mol
+        -analytic -1.8168e+002 -7.2083e-002 9.0759e+003 7.7577e+001 1.4167e+002
+#       -Range:  0-300
+
+SrO
+       SrO +2.0000 H+  =  + 1.0000 H2O + 1.0000 Sr++
+        log_k           41.8916
+	-delta_H	-243.875	kJ/mol	# Calculated enthalpy of reaction	SrO
+#	Enthalpy of formation:	-592.871 kJ/mol
+        -analytic -5.8463e+001 -1.4240e-002 1.4417e+004 2.2725e+001 2.2499e+002
+#       -Range:  0-300
+
+SrS
+       SrS +1.0000 H+  =  + 1.0000 HS- + 1.0000 Sr++
+        log_k           14.7284
+	-delta_H	-93.3857	kJ/mol	# Calculated enthalpy of reaction	SrS
+#	Enthalpy of formation:	-473.63 kJ/mol
+        -analytic -1.3048e+002 -4.4837e-002 7.8429e+003 5.3442e+001 1.2242e+002
+#       -Range:  0-300
+
+SrSeO4
+       SrSeO4  =  + 1.0000 SeO4-- + 1.0000 Sr++
+        log_k           -4.4000
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	SrSeO4
+#	Enthalpy of formation:	0 kcal/mol
+
+SrSiO3
+       SrSiO3 +2.0000 H+  =  + 1.0000 H2O + 1.0000 SiO2 + 1.0000 Sr++
+        log_k           14.8438
+	-delta_H	-79.6112	kJ/mol	# Calculated enthalpy of reaction	SrSiO3
+#	Enthalpy of formation:	-1634.83 kJ/mol
+        -analytic 2.2592e+001 6.0821e-003 5.9982e+003 -1.0213e+001 -3.9529e+005
+#       -Range:  0-300
+
+SrUO4(alpha)
+       SrUO4 +4.0000 H+  =  + 1.0000 Sr++ + 1.0000 UO2++ + 2.0000 H2O
+        log_k           19.1650
+	-delta_H	-151.984	kJ/mol	# Calculated enthalpy of reaction	SrUO4(alpha)
+#	Enthalpy of formation:	-1989.6 kJ/mol
+        -analytic -7.4169e+001 -1.6686e-002 9.8721e+003 2.6345e+001 1.5407e+002
+#       -Range:  0-300
+
+SrZrO3
+       SrZrO3 +4.0000 H+  =  + 1.0000 H2O + 1.0000 Sr++ + 1.0000 Zr(OH)2++
+        log_k           -131.4664
+	-delta_H	706.983	kJ/mol	# Calculated enthalpy of reaction	SrZrO3
+#	Enthalpy of formation:	-629.677 kcal/mol
+        -analytic -5.8512e+001 -9.5738e-003 -3.5254e+004 1.9459e+001 -5.9865e+002
+#       -Range:  0-200
+
+Starkeyite
+        MgSO4:4H2O  =  + 1.0000 Mg++ + 1.0000 SO4-- + 4.0000 H2O
+        log_k           -0.9999
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Starkeyite
+#	Enthalpy of formation:	0 kcal/mol
+
+Stibnite
+        Sb2S3 +6.0000 H2O  =  + 2.0000 Sb(OH)3 + 3.0000 H+ + 3.0000 HS-
+        log_k           -53.1100
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Stibnite
+#	Enthalpy of formation:	0 kcal/mol
+        -analytic 2.5223e+001 -5.9186e-002 -2.0860e+004 3.6892e+000 -3.2551e+002
+#       -Range:  0-300
+
+Stilbite
+        Ca1.019Na.136K.006Al2.18Si6.82O18:7.33H2O +8.7200 H+  =  + 0.0060 K+ + 0.1360 Na+ + 1.0190 Ca++ + 2.1800 Al+++ + 6.8200 SiO2 + 11.6900 H2O
+        log_k           1.0545
+	-delta_H	-83.0019	kJ/mol	# Calculated enthalpy of reaction	Stilbite
+#	Enthalpy of formation:	-11005.7 kJ/mol
+        -analytic -2.4483e+001 3.0987e-002 2.8013e+004 -1.5802e+001 -3.4491e+006
+#       -Range:  0-300
+
+Stilleite
+        ZnSe  =  + 1.0000 Se-- + 1.0000 Zn++
+        log_k           -23.9693
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Stilleite
+#	Enthalpy of formation:	-37.97 kcal/mol
+        -analytic -6.1948e+001 -1.7004e-002 -2.4498e+003 2.0712e+001 -3.8209e+001
+#       -Range:  0-300
+
+Strengite
+        FePO4:2H2O +1.0000 H+  =  + 1.0000 Fe+++ + 1.0000 HPO4-- + 2.0000 H2O
+        log_k           -11.3429
+	-delta_H	-37.107	kJ/mol	# Calculated enthalpy of reaction	Strengite
+#	Enthalpy of formation:	-1876.23 kJ/mol
+        -analytic -2.7752e+002 -9.4014e-002 7.6862e+003 1.0846e+002 1.2002e+002
+#       -Range:  0-300
+
+Strontianite
+        SrCO3 +1.0000 H+  =  + 1.0000 HCO3- + 1.0000 Sr++
+        log_k           -0.3137
+	-delta_H	-8.23411	kJ/mol	# Calculated enthalpy of reaction	Strontianite
+#	Enthalpy of formation:	-294.6 kcal/mol
+        -analytic -1.3577e+002 -4.4884e-002 3.5729e+003 5.5296e+001 5.5791e+001
+#       -Range:  0-300
+
+Sulfur	from J.Thom
+        S + H2O = 0.5H+ + 0.25SO4-- + 0.75H2S
+        log_k -5.20733
+        -analytic -7.22926e1 -1.87320e-2 7.37125e2 2.83697e1 -1.00039e2
+
+Sylvite
+        KCl  =  + 1.0000 Cl- + 1.0000 K+
+        log_k           0.8459
+	-delta_H	17.4347	kJ/mol	# Calculated enthalpy of reaction	Sylvite
+#	Enthalpy of formation:	-104.37 kcal/mol
+        -analytic -8.1204e+001 -3.3074e-002 8.2819e+002 3.6014e+001 1.2947e+001
+#       -Range:  0-300
+
+Syngenite
+        K2Ca(SO4)2:H2O  =  + 1.0000 Ca++ + 1.0000 H2O + 2.0000 K+ + 2.0000 SO4--
+        log_k           -7.6001
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Syngenite
+#	Enthalpy of formation:	0 kcal/mol
+
+Tachyhydrite
+        Mg2CaCl6:12H2O  =  + 1.0000 Ca++ + 2.0000 Mg++ + 6.0000 Cl- + 12.0000 H2O
+        log_k           17.1439
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Tachyhydrite
+#	Enthalpy of formation:	0 kcal/mol
+
+Talc
+        Mg3Si4O10(OH)2 +6.0000 H+  =  + 3.0000 Mg++ + 4.0000 H2O + 4.0000 SiO2
+        log_k           21.1383
+	-delta_H	-148.737	kJ/mol	# Calculated enthalpy of reaction	Talc
+#	Enthalpy of formation:	-1410.92 kcal/mol
+        -analytic 1.1164e+001 2.4724e-002 1.9810e+004 -1.7568e+001 -1.8241e+006
+#       -Range:  0-300
+
+Tarapacaite
+        K2CrO4  =  + 1.0000 CrO4-- + 2.0000 K+
+        log_k           -0.4037
+	-delta_H	17.8238	kJ/mol	# Calculated enthalpy of reaction	Tarapacaite
+#	Enthalpy of formation:	-335.4 kcal/mol
+        -analytic 2.7953e+001 -1.0863e-002 -2.7589e+003 -6.4154e+000 -4.6859e+001
+#       -Range:  0-200
+
+Tb
+       Tb +3.0000 H+ +0.7500 O2  =  + 1.0000 Tb+++ + 1.5000 H2O
+        log_k           181.4170
+	-delta_H	-1117.97	kJ/mol	# Calculated enthalpy of reaction	Tb
+#	Enthalpy of formation:	0 kJ/mol
+        -analytic -5.2354e+001 -2.6920e-002 5.8391e+004 1.8555e+001 9.1115e+002
+#       -Range:  0-300
+
+Tb(OH)3
+       Tb(OH)3 +3.0000 H+  =  + 1.0000 Tb+++ + 3.0000 H2O
+        log_k           15.6852
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Tb(OH)3
+#	Enthalpy of formation:	0 kcal/mol
+
+Tb(OH)3(am)
+       Tb(OH)3 +3.0000 H+  =  + 1.0000 Tb+++ + 3.0000 H2O
+        log_k           18.7852
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Tb(OH)3(am)
+#	Enthalpy of formation:	0 kcal/mol
+
+Tb2(CO3)3
+       Tb2(CO3)3 +3.0000 H+  =  + 2.0000 Tb+++ + 3.0000 HCO3-
+        log_k           -3.2136
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Tb2(CO3)3
+#	Enthalpy of formation:	0 kcal/mol
+
+Tb2O3
+       Tb2O3 +6.0000 H+  =  + 2.0000 Tb+++ + 3.0000 H2O
+        log_k           47.1000
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Tb2O3
+#	Enthalpy of formation:	0 kcal/mol
+
+TbF3:.5H2O
+       TbF3:.5H2O  =  + 0.5000 H2O + 1.0000 Tb+++ + 3.0000 F-
+        log_k           -16.7000
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	TbF3:.5H2O
+#	Enthalpy of formation:	0 kcal/mol
+
+TbPO4:10H2O
+       TbPO4:10H2O +1.0000 H+  =  + 1.0000 HPO4-- + 1.0000 Tb+++ + 10.0000 H2O
+        log_k           -11.9782
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	TbPO4:10H2O
+#	Enthalpy of formation:	0 kcal/mol
+
+Tc
+       Tc +1.7500 O2 +0.5000 H2O  =  + 1.0000 H+ + 1.0000 TcO4-
+        log_k           93.5811
+	-delta_H	-552.116	kJ/mol	# Calculated enthalpy of reaction	Tc
+#	Enthalpy of formation:	0 kJ/mol
+        -analytic 2.2670e+001 -1.2050e-002 3.0174e+004 -8.4053e+000 -5.2577e+005
+#       -Range:  0-300
+
+Tc(OH)2
+       Tc(OH)2 +3.0000 H+ +0.2500 O2  =  + 1.0000 Tc+++ + 2.5000 H2O
+        log_k           5.2714
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Tc(OH)2
+#	Enthalpy of formation:	0 kcal/mol
+
+Tc(OH)3
+       Tc(OH)3 +3.0000 H+  =  + 1.0000 Tc+++ + 3.0000 H2O
+        log_k           -9.2425
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Tc(OH)3
+#	Enthalpy of formation:	0 kcal/mol
+
+Tc2O7
+       Tc2O7 +1.0000 H2O  =  + 2.0000 H+ + 2.0000 TcO4-
+        log_k           13.1077
+	-delta_H	-26.5357	kJ/mol	# Calculated enthalpy of reaction	Tc2O7
+#	Enthalpy of formation:	-1120.16 kJ/mol
+        -analytic 8.7535e+001 1.5366e-002 -1.1919e+003 -3.0317e+001 -2.0271e+001
+#       -Range:  0-200
+
+Tc2S7
+       Tc2S7 +8.0000 H2O  =  + 2.0000 TcO4- + 7.0000 HS- + 9.0000 H+
+        log_k           -230.2410
+	-delta_H	1356.41	kJ/mol	# Calculated enthalpy of reaction	Tc2S7
+#	Enthalpy of formation:	-615 kJ/mol
+        -analytic 2.4560e+002 -4.3355e-002 -8.4192e+004 -7.2967e+001 -1.4298e+003
+#       -Range:  0-200
+
+Tc3O4
+       Tc3O4 +9.0000 H+ +0.2500 O2  =  + 3.0000 Tc+++ + 4.5000 H2O
+        log_k           -19.2271
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Tc3O4
+#	Enthalpy of formation:	0 kcal/mol
+
+Tc4O7
+       Tc4O7 +10.0000 H+  =  + 2.0000 Tc+++ + 2.0000 TcO++ + 5.0000 H2O
+        log_k           -26.0149
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Tc4O7
+#	Enthalpy of formation:	0 kcal/mol
+
+TcO2:2H2O(am)
+       TcO2:2H2O +2.0000 H+  =  + 1.0000 TcO++ + 3.0000 H2O
+        log_k           -4.2319
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	TcO2:2H2O(am)
+#	Enthalpy of formation:	0 kcal/mol
+
+TcO3
+       TcO3 +1.0000 H2O  =  + 1.0000 TcO4-- + 2.0000 H+
+        log_k           -23.1483
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	TcO3
+#	Enthalpy of formation:	-540 kJ/mol
+
+TcOH
+       TcOH +3.0000 H+ +0.5000 O2  =  + 1.0000 Tc+++ + 2.0000 H2O
+        log_k           24.9009
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	TcOH
+#	Enthalpy of formation:	0 kcal/mol
+
+TcS2
+       TcS2 +1.0000 H2O  =  + 1.0000 TcO++ + 2.0000 HS-
+        log_k           -65.9742
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	TcS2
+#	Enthalpy of formation:	-224 kJ/mol
+
+TcS3
+       TcS3 +4.0000 H2O  =  + 1.0000 TcO4-- + 3.0000 HS- + 5.0000 H+
+        log_k           -119.5008
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	TcS3
+#	Enthalpy of formation:	-276 kJ/mol
+
+Tenorite
+        CuO +2.0000 H+  =  + 1.0000 Cu++ + 1.0000 H2O
+        log_k           7.6560
+	-delta_H	-64.5047	kJ/mol	# Calculated enthalpy of reaction	Tenorite
+#	Enthalpy of formation:	-37.2 kcal/mol
+        -analytic -8.9899e+001 -1.8886e-002 6.0346e+003 3.3517e+001 9.4191e+001
+#       -Range:  0-300
+
+Tephroite
+        Mn2SiO4 +4.0000 H+  =  + 1.0000 SiO2 + 2.0000 H2O + 2.0000 Mn++
+        log_k           23.0781
+	-delta_H	-160.1	kJ/mol	# Calculated enthalpy of reaction	Tephroite
+#	Enthalpy of formation:	-1730.47 kJ/mol
+        -analytic -3.2440e+001 -1.1023e-002 8.8910e+003 1.1691e+001 1.3875e+002
+#       -Range:  0-300
+
+Th
+       Th +4.0000 H+ +1.0000 O2  =  + 1.0000 Th++++ + 2.0000 H2O
+        log_k           209.6028
+	-delta_H	-1328.56	kJ/mol	# Calculated enthalpy of reaction	Th
+#	Enthalpy of formation:	0 kJ/mol
+        -analytic -2.8256e+001 -1.1963e-002 6.8870e+004 4.2068e+000 1.0747e+003
+#       -Range:  0-300
+
+Th(NO3)4:5H2O
+       Th(NO3)4:5H2O  =  + 1.0000 Th++++ + 4.0000 NO3- + 5.0000 H2O
+        log_k           1.7789
+	-delta_H	-18.1066	kJ/mol	# Calculated enthalpy of reaction	Th(NO3)4:5H2O
+#	Enthalpy of formation:	-3007.35 kJ/mol
+        -analytic -1.2480e+002 -2.0405e-002 5.1601e+003 4.6613e+001 8.7669e+001
+#       -Range:  0-200
+
+Th(OH)4
+       Th(OH)4 +4.0000 H+  =  + 1.0000 Th++++ + 4.0000 H2O
+        log_k           9.6543
+	-delta_H	-140.336	kJ/mol	# Calculated enthalpy of reaction	Th(OH)4
+#	Enthalpy of formation:	-423.527 kcal/mol
+        -analytic -1.4031e+002 -9.2493e-003 1.2345e+004 4.4990e+001 2.0968e+002
+#       -Range:  0-200
+
+Th(SO4)2
+       Th(SO4)2  =  + 1.0000 Th++++ + 2.0000 SO4--
+        log_k           -20.3006
+	-delta_H	-46.1064	kJ/mol	# Calculated enthalpy of reaction	Th(SO4)2
+#	Enthalpy of formation:	-2542.12 kJ/mol
+        -analytic -8.4525e+000 -3.5442e-002 0.0000e+000 0.0000e+000 -1.1540e+005
+#       -Range:  0-200
+
+Th2S3
+       Th2S3 +5.0000 H+ +0.5000 O2  =  + 1.0000 H2O + 2.0000 Th++++ + 3.0000 HS-
+        log_k           95.2290
+	-delta_H	-783.243	kJ/mol	# Calculated enthalpy of reaction	Th2S3
+#	Enthalpy of formation:	-1082.89 kJ/mol
+        -analytic -3.2969e+002 -1.1090e-001 4.6877e+004 1.2152e+002 7.3157e+002
+#       -Range:  0-300
+
+Th2Se3
+       Th2Se3 +2.0000 H+ +0.5000 O2  =  + 1.0000 H2O + 2.0000 Th++++ + 3.0000 Se--
+        log_k           59.1655
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Th2Se3
+#	Enthalpy of formation:	-224 kcal/mol
+        -analytic -1.0083e+001 6.0240e-003 3.4039e+004 -1.8884e+001 5.7804e+002
+#       -Range:  0-200
+
+Th7S12
+       Th7S12 +16.0000 H+ +1.0000 O2  =  + 2.0000 H2O + 7.0000 Th++++ + 12.0000 HS-
+        log_k           204.0740
+	-delta_H	-1999.4	kJ/mol	# Calculated enthalpy of reaction	Th7S12
+#	Enthalpy of formation:	-4136.58 kJ/mol
+        -analytic -2.1309e+002 -1.4149e-001 9.8550e+004 5.2042e+001 1.6736e+003
+#       -Range:  0-200
+
+ThBr4
+       ThBr4  =  + 1.0000 Th++++ + 4.0000 Br-
+        log_k           34.0803
+	-delta_H	-290.23	kJ/mol	# Calculated enthalpy of reaction	ThBr4
+#	Enthalpy of formation:	-964.803 kJ/mol
+        -analytic 2.9902e+001 -3.3109e-002 1.0988e+004 -9.2209e+000 1.8657e+002
+#       -Range:  0-200
+
+ThCl4
+       ThCl4  =  + 1.0000 Th++++ + 4.0000 Cl-
+        log_k           23.8491
+	-delta_H	-251.094	kJ/mol	# Calculated enthalpy of reaction	ThCl4
+#	Enthalpy of formation:	-283.519 kcal/mol
+        -analytic -5.9340e+000 -4.1640e-002 9.8623e+003 3.6804e+000 1.6748e+002
+#       -Range:  0-200
+
+ThF4
+       ThF4  =  + 1.0000 Th++++ + 4.0000 F-
+        log_k           -29.9946
+	-delta_H	-12.6733	kJ/mol	# Calculated enthalpy of reaction	ThF4
+#	Enthalpy of formation:	-501.371 kcal/mol
+        -analytic -4.2622e+002 -1.4222e-001 9.4201e+003 1.6446e+002 1.4712e+002
+#       -Range:  0-300
+
+ThF4:2.5H2O
+       ThF4:2.5H2O  =  + 1.0000 Th++++ + 2.5000 H2O + 4.0000 F-
+        log_k           -31.8568
+	-delta_H	22.6696	kJ/mol	# Calculated enthalpy of reaction	ThF4:2.5H2O
+#	Enthalpy of formation:	-2847.68 kJ/mol
+        -analytic -1.1284e+002 -4.5422e-002 -2.5781e+002 3.8547e+001 -4.3396e+000
+#       -Range:  0-200
+
+ThI4
+       ThI4  =  + 1.0000 Th++++ + 4.0000 I-
+        log_k           45.1997
+	-delta_H	-332.818	kJ/mol	# Calculated enthalpy of reaction	ThI4
+#	Enthalpy of formation:	-663.811 kJ/mol
+        -analytic 1.4224e+000 -4.0379e-002 1.4193e+004 3.3137e+000 2.4102e+002
+#       -Range:  0-200
+
+ThS
+       ThS +3.0000 H+ +0.5000 O2  =  + 1.0000 H2O + 1.0000 HS- + 1.0000 Th++++
+        log_k           96.0395
+	-delta_H	-669.906	kJ/mol	# Calculated enthalpy of reaction	ThS
+#	Enthalpy of formation:	-394.993 kJ/mol
+        -analytic -1.3919e+001 -1.2372e-002 3.3883e+004 0.0000e+000 0.0000e+000
+#       -Range:  0-200
+
+ThS2
+       ThS2 +2.0000 H+  =  + 1.0000 Th++++ + 2.0000 HS-
+        log_k           10.7872
+	-delta_H	-175.369	kJ/mol	# Calculated enthalpy of reaction	ThS2
+#	Enthalpy of formation:	-625.867 kJ/mol
+        -analytic -3.7691e+001 -2.3714e-002 8.4673e+003 1.0970e+001 1.4380e+002
+#       -Range:  0-200
+
+Thenardite
+        Na2SO4  =  + 1.0000 SO4-- + 2.0000 Na+
+        log_k           -0.3091
+	-delta_H	-2.33394	kJ/mol	# Calculated enthalpy of reaction	Thenardite
+#	Enthalpy of formation:	-1387.87 kJ/mol
+        -analytic -2.1202e+002 -7.1613e-002 5.1083e+003 8.7244e+001 7.9773e+001
+#       -Range:  0-300
+
+Thermonatrite
+        Na2CO3:H2O +1.0000 H+  =  + 1.0000 H2O + 1.0000 HCO3- + 2.0000 Na+
+        log_k           10.9623
+	-delta_H	-27.5869	kJ/mol	# Calculated enthalpy of reaction	Thermonatrite
+#	Enthalpy of formation:	-1428.78 kJ/mol
+        -analytic -1.4030e+002 -3.5263e-002 5.7840e+003 5.7528e+001 9.0295e+001
+#       -Range:  0-300
+
+Thorianite
+        ThO2 +4.0000 H+  =  + 1.0000 Th++++ + 2.0000 H2O
+        log_k           1.8624
+	-delta_H	-114.296	kJ/mol	# Calculated enthalpy of reaction	Thorianite
+#	Enthalpy of formation:	-1226.4 kJ/mol
+        -analytic -1.4249e+001 -2.4645e-003 4.3110e+003 -1.6605e-002 2.1598e+005
+#       -Range:  0-300
+
+Ti
+       Ti +2.0000 H2O +1.0000 O2  =  + 1.0000 Ti(OH)4
+        log_k           149.2978
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Ti
+#	Enthalpy of formation:	0 kJ/mol
+
+Ti2O3
+       Ti2O3 +4.0000 H2O +0.5000 O2  =  + 2.0000 Ti(OH)4
+        log_k           42.9866
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Ti2O3
+#	Enthalpy of formation:	-1520.78 kJ/mol
+
+Ti3O5
+       Ti3O5 +6.0000 H2O +0.5000 O2  =  + 3.0000 Ti(OH)4
+        log_k           34.6557
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Ti3O5
+#	Enthalpy of formation:	-2459.24 kJ/mol
+
+TiB2
+       TiB2 +5.0000 H2O +2.5000 O2  =  + 1.0000 Ti(OH)4 + 2.0000 B(OH)3
+        log_k           312.4194
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	TiB2
+#	Enthalpy of formation:	-323.883 kJ/mol
+
+TiBr3
+       TiBr3 +3.5000 H2O +0.2500 O2  =  + 1.0000 Ti(OH)4 + 3.0000 Br- + 3.0000 H+
+        log_k           47.7190
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	TiBr3
+#	Enthalpy of formation:	-548.378 kJ/mol
+
+TiBr4
+       TiBr4 +4.0000 H2O  =  + 1.0000 Ti(OH)4 + 4.0000 Br- + 4.0000 H+
+        log_k           32.9379
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	TiBr4
+#	Enthalpy of formation:	-616.822 kJ/mol
+
+TiC
+       TiC +3.0000 H2O +2.0000 O2  =  + 1.0000 H+ + 1.0000 HCO3- + 1.0000 Ti(OH)4
+        log_k           181.8139
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	TiC
+#	Enthalpy of formation:	-184.346 kJ/mol
+
+TiCl2
+       TiCl2 +3.0000 H2O +0.5000 O2  =  + 1.0000 Ti(OH)4 + 2.0000 Cl- + 2.0000 H+
+        log_k           70.9386
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	TiCl2
+#	Enthalpy of formation:	-514.012 kJ/mol
+
+TiCl3
+       TiCl3 +3.5000 H2O +0.2500 O2  =  + 1.0000 Ti(OH)4 + 3.0000 Cl- + 3.0000 H+
+        log_k           39.3099
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	TiCl3
+#	Enthalpy of formation:	-720.775 kJ/mol
+
+TiF4(am)
+       TiF4 +4.0000 H2O  =  + 1.0000 Ti(OH)4 + 4.0000 F- + 4.0000 H+
+        log_k           -12.4409
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	TiF4(am)
+#	Enthalpy of formation:	-1649.44 kJ/mol
+
+TiI4
+       TiI4 +4.0000 H2O  =  + 1.0000 Ti(OH)4 + 4.0000 H+ + 4.0000 I-
+        log_k           34.5968
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	TiI4
+#	Enthalpy of formation:	-375.555 kJ/mol
+
+TiN
+       TiN +3.5000 H2O +0.2500 O2  =  + 1.0000 NH3 + 1.0000 Ti(OH)4
+        log_k           35.2344
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	TiN
+#	Enthalpy of formation:	-338.304 kJ/mol
+
+TiO(alpha)
+       TiO +2.0000 H2O +0.5000 O2  =  + 1.0000 Ti(OH)4
+        log_k           61.1282
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	TiO(alpha)
+#	Enthalpy of formation:	-519.835 kJ/mol
+
+Tiemannite
+        HgSe  =  + 1.0000 Hg++ + 1.0000 Se--
+        log_k           -58.2188
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Tiemannite
+#	Enthalpy of formation:	-10.4 kcal/mol
+        -analytic -5.7618e+001 -1.3891e-002 -1.3223e+004 1.9351e+001 -2.0632e+002
+#       -Range:  0-300
+
+Titanite
+        CaTiSiO5 +2.0000 H+ +1.0000 H2O  =  + 1.0000 Ca++ + 1.0000 SiO2 + 1.0000 Ti(OH)4
+        log_k           719.5839
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Titanite
+#	Enthalpy of formation:	0 kcal/mol
+
+Tl
+       Tl +1.0000 H+ +0.2500 O2  =  + 0.5000 H2O + 1.0000 Tl+
+        log_k           27.1743
+	-delta_H	-134.53	kJ/mol	# Calculated enthalpy of reaction	Tl
+#	Enthalpy of formation:	0 kJ/mol
+        -analytic -3.7066e+001 -7.8341e-003 9.4594e+003 1.4896e+001 -1.7904e+005
+#       -Range:  0-300
+
+Tm
+       Tm +3.0000 H+ +0.7500 O2  =  + 1.0000 Tm+++ + 1.5000 H2O
+        log_k           181.7102
+	-delta_H	-1124.66	kJ/mol	# Calculated enthalpy of reaction	Tm
+#	Enthalpy of formation:	0 kJ/mol
+        -analytic -6.7440e+001 -2.8476e-002 5.9332e+004 2.3715e+001 -5.9611e+003
+#       -Range:  0-300
+
+Tm(OH)3
+       Tm(OH)3 +3.0000 H+  =  + 1.0000 Tm+++ + 3.0000 H2O
+        log_k           14.9852
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Tm(OH)3
+#	Enthalpy of formation:	0 kcal/mol
+
+Tm(OH)3(am)
+       Tm(OH)3 +3.0000 H+  =  + 1.0000 Tm+++ + 3.0000 H2O
+        log_k           17.2852
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Tm(OH)3(am)
+#	Enthalpy of formation:	0 kcal/mol
+
+Tm2(CO3)3
+       Tm2(CO3)3 +3.0000 H+  =  + 2.0000 Tm+++ + 3.0000 HCO3-
+        log_k           -2.4136
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Tm2(CO3)3
+#	Enthalpy of formation:	0 kcal/mol
+
+Tm2O3
+       Tm2O3 +6.0000 H+  =  + 2.0000 Tm+++ + 3.0000 H2O
+        log_k           44.7000
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Tm2O3
+#	Enthalpy of formation:	0 kcal/mol
+
+TmF3:.5H2O
+       TmF3:.5H2O  =  + 0.5000 H2O + 1.0000 Tm+++ + 3.0000 F-
+        log_k           -16.2000
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	TmF3:.5H2O
+#	Enthalpy of formation:	0 kcal/mol
+
+TmPO4:10H2O
+       TmPO4:10H2O +1.0000 H+  =  + 1.0000 HPO4-- + 1.0000 Tm+++ + 10.0000 H2O
+        log_k           -11.8782
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	TmPO4:10H2O
+#	Enthalpy of formation:	0 kcal/mol
+
+Tobermorite-11A
+        Ca5Si6H11O22.5 +10.0000 H+  =  + 5.0000 Ca++ + 6.0000 SiO2 + 10.5000 H2O
+        log_k           65.6121
+	-delta_H	-286.861	kJ/mol	# Calculated enthalpy of reaction	Tobermorite-11A
+#	Enthalpy of formation:	-2556.42 kcal/mol
+        -analytic 7.9123e+001 3.9150e-002 2.9429e+004 -3.9191e+001 -2.4122e+006
+#       -Range:  0-300
+
+Tobermorite-14A
+        Ca5Si6H21O27.5 +10.0000 H+  =  + 5.0000 Ca++ + 6.0000 SiO2 + 15.5000 H2O
+        log_k           63.8445
+	-delta_H	-230.959	kJ/mol	# Calculated enthalpy of reaction	Tobermorite-14A
+#	Enthalpy of formation:	-2911.36 kcal/mol
+        -analytic -2.0789e+002 5.2472e-003 3.9698e+004 6.7797e+001 -2.7532e+006
+#       -Range:  0-300
+
+Tobermorite-9A
+        Ca5Si6H6O20 +10.0000 H+  =  + 5.0000 Ca++ + 6.0000 SiO2 + 8.0000 H2O
+        log_k           69.0798
+	-delta_H	-329.557	kJ/mol	# Calculated enthalpy of reaction	Tobermorite-9A
+#	Enthalpy of formation:	-2375.42 kcal/mol
+        -analytic -6.3384e+001 1.1722e-002 3.8954e+004 1.2268e+001 -2.8681e+006
+#       -Range:  0-300
+
+Todorokite
+        Mn7O12:3H2O +16.0000 H+  =  + 1.0000 MnO4-- + 6.0000 Mn+++ + 11.0000 H2O
+        log_k           -45.8241
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Todorokite
+#	Enthalpy of formation:	0 kcal/mol
+
+Torbernite
+        Cu(UO2)2(PO4)2 +2.0000 H+  =  + 1.0000 Cu++ + 2.0000 HPO4-- + 2.0000 UO2++
+        log_k           -20.3225
+	-delta_H	-97.4022	kJ/mol	# Calculated enthalpy of reaction	Torbernite
+#	Enthalpy of formation:	-1065.74 kcal/mol
+        -analytic -6.7128e+001 -4.5878e-002 3.5071e+003 1.9682e+001 5.9579e+001
+#       -Range:  0-200
+
+Tremolite
+        Ca2Mg5Si8O22(OH)2 +14.0000 H+  =  + 2.0000 Ca++ + 5.0000 Mg++ + 8.0000 H2O + 8.0000 SiO2
+        log_k           61.2367
+	-delta_H	-406.404	kJ/mol	# Calculated enthalpy of reaction	Tremolite
+#	Enthalpy of formation:	-2944.04 kcal/mol
+        -analytic 8.5291e+001 4.6337e-002 3.9465e+004 -5.4414e+001 -3.1913e+006
+#       -Range:  0-300
+
+Trevorite
+        NiFe2O4 +8.0000 H+  =  + 1.0000 Ni++ + 2.0000 Fe+++ + 4.0000 H2O
+        log_k           9.7876
+	-delta_H	-215.338	kJ/mol	# Calculated enthalpy of reaction	Trevorite
+#	Enthalpy of formation:	-1081.15 kJ/mol
+        -analytic -1.4322e+002 -2.9429e-002 1.4518e+004 4.5698e+001 2.4658e+002
+#       -Range:  0-200
+
+Tridymite
+        SiO2  =  + 1.0000 SiO2
+        log_k           -3.8278
+	-delta_H	31.3664	kJ/mol	# Calculated enthalpy of reaction	Tridymite
+#	Enthalpy of formation:	-909.065 kJ/mol
+        -analytic 3.1594e+002 6.9315e-002 -1.1358e+004 -1.2219e+002 -1.9299e+002
+#       -Range:  0-200
+
+Troilite
+        FeS +1.0000 H+  =  + 1.0000 Fe++ + 1.0000 HS-
+        log_k           -3.8184
+	-delta_H	-7.3296	kJ/mol	# Calculated enthalpy of reaction	Troilite
+#	Enthalpy of formation:	-101.036 kJ/mol
+        -analytic -1.6146e+002 -5.3170e-002 4.0461e+003 6.4620e+001 6.3183e+001
+#       -Range:  0-300
+
+Trona-K
+        K2NaH(CO3)2:2H2O +1.0000 H+  =  + 1.0000 Na+ + 2.0000 H2O + 2.0000 HCO3- + 2.0000 K+
+        log_k           11.5891
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Trona-K
+#	Enthalpy of formation:	0 kcal/mol
+
+Tsumebite
+        Pb2Cu(PO4)(OH)3:3H2O +4.0000 H+  =  + 1.0000 Cu++ + 1.0000 HPO4-- + 2.0000 Pb++ + 6.0000 H2O
+        log_k           2.5318
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Tsumebite
+#	Enthalpy of formation:	0 kcal/mol
+
+Tyuyamunite
+        Ca(UO2)2(VO4)2  =  + 1.0000 Ca++ + 2.0000 UO2++ + 2.0000 VO4---
+        log_k           -53.3757
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Tyuyamunite
+#	Enthalpy of formation:	-1164.52 kcal/mol
+
+U
+       U +2.0000 H+ +1.5000 O2  =  + 1.0000 H2O + 1.0000 UO2++
+        log_k           212.7800
+	-delta_H	-1286.64	kJ/mol	# Calculated enthalpy of reaction	U
+#	Enthalpy of formation:	0 kJ/mol
+        -analytic -2.4912e+002 -4.7104e-002 8.1115e+004 8.7008e+001 -1.0158e+006
+#       -Range:  0-300
+
+U(CO3)2
+       U(CO3)2 +2.0000 H+  =  + 1.0000 U++++ + 2.0000 HCO3-
+        log_k           7.5227
+	-delta_H	-170.691	kJ/mol	# Calculated enthalpy of reaction	U(CO3)2
+#	Enthalpy of formation:	-1800.38 kJ/mol
+        -analytic -8.5952e+001 -2.5086e-002 1.0177e+004 2.7002e+001 1.7285e+002
+#       -Range:  0-200
+
+U(HPO4)2:4H2O
+       U(HPO4)2:4H2O  =  + 1.0000 U++++ + 2.0000 HPO4-- + 4.0000 H2O
+        log_k           -32.8650
+	-delta_H	16.1008	kJ/mol	# Calculated enthalpy of reaction	U(HPO4)2:4H2O
+#	Enthalpy of formation:	-4334.82 kJ/mol
+        -analytic -3.8694e+002 -1.3874e-001 6.4882e+003 1.5099e+002 1.0136e+002
+#       -Range:  0-300
+
+U(OH)2SO4
+       U(OH)2SO4 +2.0000 H+  =  + 1.0000 SO4-- + 1.0000 U++++ + 2.0000 H2O
+        log_k           -3.0731
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	U(OH)2SO4
+#	Enthalpy of formation:	0 kcal/mol
+
+U(SO3)2
+       U(SO3)2  =  + 1.0000 U++++ + 2.0000 SO3--
+        log_k           -36.7499
+	-delta_H	20.7008	kJ/mol	# Calculated enthalpy of reaction	U(SO3)2
+#	Enthalpy of formation:	-1883 kJ/mol
+        -analytic 5.8113e+001 -2.9981e-002 -7.0503e+003 -2.5175e+001 -1.1974e+002
+#       -Range:  0-200
+
+U(SO4)2
+       U(SO4)2  =  + 1.0000 U++++ + 2.0000 SO4--
+        log_k           -11.5178
+	-delta_H	-100.803	kJ/mol	# Calculated enthalpy of reaction	U(SO4)2
+#	Enthalpy of formation:	-2309.6 kJ/mol
+        -analytic 3.2215e+001 -2.8662e-002 7.1066e+002 -1.5190e+001 1.2057e+001
+#       -Range:  0-200
+
+U(SO4)2:4H2O
+       U(SO4)2:4H2O  =  + 1.0000 U++++ + 2.0000 SO4-- + 4.0000 H2O
+        log_k           -11.5287
+	-delta_H	-70.5565	kJ/mol	# Calculated enthalpy of reaction	U(SO4)2:4H2O
+#	Enthalpy of formation:	-3483.2 kJ/mol
+        -analytic -6.9548e+001 -2.9094e-002 3.8763e+003 2.1692e+001 6.5849e+001
+#       -Range:  0-200
+
+U(SO4)2:8H2O
+       U(SO4)2:8H2O  =  + 1.0000 U++++ + 2.0000 SO4-- + 8.0000 H2O
+        log_k           -12.5558
+	-delta_H	-34.5098	kJ/mol	# Calculated enthalpy of reaction	U(SO4)2:8H2O
+#	Enthalpy of formation:	-4662.6 kJ/mol
+        -analytic -1.7141e+002 -2.9548e-002 6.7423e+003 5.8614e+001 1.1455e+002
+#       -Range:  0-200
+
+U2C3
+       U2C3 +4.5000 O2 +3.0000 H+  =  + 2.0000 U+++ + 3.0000 HCO3-
+        log_k           455.3078
+	-delta_H	-2810.1	kJ/mol	# Calculated enthalpy of reaction	U2C3
+#	Enthalpy of formation:	-183.3 kJ/mol
+        -analytic -3.8340e+002 -1.5374e-001 1.5922e+005 1.4643e+002 -1.0584e+006
+#       -Range:  0-300
+
+U2F9
+       U2F9 +2.0000 H2O  =  + 1.0000 U++++ + 1.0000 UO2+ + 4.0000 H+ + 9.0000 F-
+        log_k           -45.5022
+	-delta_H	-46.8557	kJ/mol	# Calculated enthalpy of reaction	U2F9
+#	Enthalpy of formation:	-4015.92 kJ/mol
+        -analytic -8.8191e+002 -3.0477e-001 2.0493e+004 3.4690e+002 3.2003e+002
+#       -Range:  0-300
+
+U2O2Cl5
+       U2O2Cl5  =  + 1.0000 U++++ + 1.0000 UO2+ + 5.0000 Cl-
+        log_k           19.2752
+	-delta_H	-254.325	kJ/mol	# Calculated enthalpy of reaction	U2O2Cl5
+#	Enthalpy of formation:	-2197.4 kJ/mol
+        -analytic -4.3945e+002 -1.6239e-001 2.1694e+004 1.7551e+002 3.3865e+002
+#       -Range:  0-300
+
+U2O3F6
+       U2O3F6 +1.0000 H2O  =  + 2.0000 H+ + 2.0000 UO2++ + 6.0000 F-
+        log_k           -2.5066
+	-delta_H	-185.047	kJ/mol	# Calculated enthalpy of reaction	U2O3F6
+#	Enthalpy of formation:	-3579.2 kJ/mol
+        -analytic -3.2332e+001 -5.9519e-002 5.7857e+003 1.1372e+001 9.8260e+001
+#       -Range:  0-200
+
+U2S3
+       U2S3 +3.0000 H+  =  + 2.0000 U+++ + 3.0000 HS-
+        log_k           6.5279
+	-delta_H	-147.525	kJ/mol	# Calculated enthalpy of reaction	U2S3
+#	Enthalpy of formation:	-879 kJ/mol
+        -analytic -3.0494e+002 -1.0983e-001 1.3647e+004 1.2059e+002 2.1304e+002
+#       -Range:  0-300
+
+U2Se3
+       U2Se3 +4.5000 O2  =  + 2.0000 U+++ + 3.0000 SeO3--
+        log_k           248.0372
+	-delta_H	-1740.18	kJ/mol	# Calculated enthalpy of reaction	U2Se3
+#	Enthalpy of formation:	-711 kJ/mol
+        -analytic 4.9999e+002 -1.6488e-002 6.4991e+004 -1.8795e+002 1.1035e+003
+#       -Range:  0-200
+
+U3As4
+       U3As4 +5.2500 O2 +5.0000 H+ +1.5000 H2O  =  + 3.0000 U+++ + 4.0000 H2AsO3-
+        log_k           487.6802
+	-delta_H	-3114.02	kJ/mol	# Calculated enthalpy of reaction	U3As4
+#	Enthalpy of formation:	-720 kJ/mol
+        -analytic -9.0215e+002 -2.5804e-001 1.9974e+005 3.3331e+002 -2.4911e+006
+#       -Range:  0-300
+
+U3O5F8
+       U3O5F8 +1.0000 H2O  =  + 2.0000 H+ + 3.0000 UO2++ + 8.0000 F-
+        log_k           -2.7436
+	-delta_H	-260.992	kJ/mol	# Calculated enthalpy of reaction	U3O5F8
+#	Enthalpy of formation:	-5192.95 kJ/mol
+        -analytic -7.7653e+002 -2.7294e-001 2.9180e+004 3.0599e+002 4.5556e+002
+#       -Range:  0-300
+
+U3P4
+       U3P4 +7.2500 O2 +1.5000 H2O +1.0000 H+  =  + 3.0000 U+++ + 4.0000 HPO4--
+        log_k           827.5586
+	-delta_H	-5275.9	kJ/mol	# Calculated enthalpy of reaction	U3P4
+#	Enthalpy of formation:	-843 kJ/mol
+        -analytic -2.7243e+003 -6.2927e-001 4.0130e+005 1.0021e+003 -7.6720e+006
+#       -Range:  0-300
+
+U3S5
+       U3S5 +5.0000 H+  =  + 1.0000 U++++ + 2.0000 U+++ + 5.0000 HS-
+        log_k           -0.3680
+	-delta_H	-218.942	kJ/mol	# Calculated enthalpy of reaction	U3S5
+#	Enthalpy of formation:	-1431 kJ/mol
+        -analytic -1.1011e+002 -6.7959e-002 1.0369e+004 3.8481e+001 1.7611e+002
+#       -Range:  0-200
+
+U3Sb4
+       U3Sb4 +9.0000 H+ +5.2500 O2 +1.5000 H2O  =  + 3.0000 U+++ + 4.0000 Sb(OH)3
+        log_k           575.0349
+	-delta_H	-3618.1	kJ/mol	# Calculated enthalpy of reaction	U3Sb4
+#	Enthalpy of formation:	-451.9 kJ/mol
+
+U3Se4
+       U3Se4 +6.2500 O2 +1.0000 H+  =  + 0.5000 H2O + 3.0000 U+++ + 4.0000 SeO3--
+        log_k           375.2823
+	-delta_H	-2588.16	kJ/mol	# Calculated enthalpy of reaction	U3Se4
+#	Enthalpy of formation:	-983 kJ/mol
+        -analytic 6.7219e+002 -2.2708e-002 1.0025e+005 -2.5317e+002 1.7021e+003
+#       -Range:  0-200
+
+U3Se5
+       U3Se5 +7.2500 O2 +0.5000 H2O  =  + 1.0000 H+ + 3.0000 U+++ + 5.0000 SeO3--
+        log_k           376.5747
+	-delta_H	-2652.38	kJ/mol	# Calculated enthalpy of reaction	U3Se5
+#	Enthalpy of formation:	-1130 kJ/mol
+        -analytic 8.3306e+002 -2.6526e-002 9.5737e+004 -3.1109e+002 1.6255e+003
+#       -Range:  0-200
+
+U4F17
+       U4F17 +2.0000 H2O  =  + 1.0000 UO2+ + 3.0000 U++++ + 4.0000 H+ + 17.0000 F-
+        log_k           -104.7657
+	-delta_H	-78.2955	kJ/mol	# Calculated enthalpy of reaction	U4F17
+#	Enthalpy of formation:	-7849.66 kJ/mol
+        -analytic -1.7466e+003 -5.9186e-001 4.0017e+004 6.8046e+002 6.2494e+002
+#       -Range:  0-300
+
+U5O12Cl
+       U5O12Cl +4.0000 H+  =  + 1.0000 Cl- + 2.0000 H2O + 5.0000 UO2+
+        log_k           -18.7797
+	-delta_H	-9.99133	kJ/mol	# Calculated enthalpy of reaction	U5O12Cl
+#	Enthalpy of formation:	-5854.4 kJ/mol
+        -analytic -7.3802e+001 2.9180e-002 4.6804e+003 1.2371e+001 7.9503e+001
+#       -Range:  0-200
+
+UAs
+       UAs +2.0000 H+ +1.5000 O2  =  + 1.0000 H2AsO3- + 1.0000 U+++
+        log_k           149.0053
+	-delta_H	-951.394	kJ/mol	# Calculated enthalpy of reaction	UAs
+#	Enthalpy of formation:	-234.3 kJ/mol
+        -analytic -5.0217e+001 -4.2992e-002 4.8480e+004 1.9964e+001 7.5650e+002
+#       -Range:  0-300
+
+UAs2
+       UAs2 +2.2500 O2 +1.5000 H2O +1.0000 H+  =  + 1.0000 U+++ + 2.0000 H2AsO3-
+        log_k           189.1058
+	-delta_H	-1210.63	kJ/mol	# Calculated enthalpy of reaction	UAs2
+#	Enthalpy of formation:	-252 kJ/mol
+        -analytic -8.7361e+001 -7.5252e-002 6.1445e+004 3.7485e+001 9.5881e+002
+#       -Range:  0-300
+
+UBr2Cl
+       UBr2Cl  =  + 1.0000 Cl- + 1.0000 U+++ + 2.0000 Br-
+        log_k           17.7796
+	-delta_H	-148.586	kJ/mol	# Calculated enthalpy of reaction	UBr2Cl
+#	Enthalpy of formation:	-750.6 kJ/mol
+        -analytic 3.0364e+000 -3.2187e-002 5.2314e+003 2.7418e+000 8.8836e+001
+#       -Range:  0-200
+
+UBr2Cl2
+       UBr2Cl2  =  + 1.0000 U++++ + 2.0000 Br- + 2.0000 Cl-
+        log_k           26.2185
+	-delta_H	-260.466	kJ/mol	# Calculated enthalpy of reaction	UBr2Cl2
+#	Enthalpy of formation:	-907.9 kJ/mol
+        -analytic 3.8089e+000 -3.8781e-002 1.0125e+004 0.0000e+000 0.0000e+000
+#       -Range:  0-200
+
+UBr3
+       UBr3  =  + 1.0000 U+++ + 3.0000 Br-
+        log_k           20.2249
+	-delta_H	-154.91	kJ/mol	# Calculated enthalpy of reaction	UBr3
+#	Enthalpy of formation:	-698.7 kJ/mol
+        -analytic -2.4366e+002 -9.8651e-002 1.2538e+004 1.0151e+002 1.9572e+002
+#       -Range:  0-300
+
+UBr3Cl
+       UBr3Cl  =  + 1.0000 Cl- + 1.0000 U++++ + 3.0000 Br-
+        log_k           29.1178
+	-delta_H	-270.49	kJ/mol	# Calculated enthalpy of reaction	UBr3Cl
+#	Enthalpy of formation:	-852.3 kJ/mol
+        -analytic 1.1204e+001 -3.7109e-002 1.0473e+004 -2.4905e+000 1.7784e+002
+#       -Range:  0-200
+
+UBr4
+       UBr4  =  + 1.0000 U++++ + 4.0000 Br-
+        log_k           31.2904
+	-delta_H	-275.113	kJ/mol	# Calculated enthalpy of reaction	UBr4
+#	Enthalpy of formation:	-802.1 kJ/mol
+        -analytic -3.3800e+002 -1.2940e-001 2.0674e+004 1.3678e+002 3.2270e+002
+#       -Range:  0-300
+
+UBr5
+       UBr5 +2.0000 H2O  =  + 1.0000 UO2+ + 4.0000 H+ + 5.0000 Br-
+        log_k           41.6312
+	-delta_H	-250.567	kJ/mol	# Calculated enthalpy of reaction	UBr5
+#	Enthalpy of formation:	-810.4 kJ/mol
+        -analytic -3.2773e+002 -1.4356e-001 1.8709e+004 1.4117e+002 2.9204e+002
+#       -Range:  0-300
+
+UBrCl2
+       UBrCl2  =  + 1.0000 Br- + 1.0000 U+++ + 2.0000 Cl-
+        log_k           14.5048
+	-delta_H	-132.663	kJ/mol	# Calculated enthalpy of reaction	UBrCl2
+#	Enthalpy of formation:	-812.1 kJ/mol
+        -analytic -5.3713e+000 -3.4256e-002 4.6251e+003 5.8875e+000 7.8542e+001
+#       -Range:  0-200
+
+UBrCl3
+       UBrCl3  =  + 1.0000 Br- + 1.0000 U++++ + 3.0000 Cl-
+        log_k           23.5258
+	-delta_H	-246.642	kJ/mol	# Calculated enthalpy of reaction	UBrCl3
+#	Enthalpy of formation:	-967.3 kJ/mol
+        -analytic -5.6867e+000 -4.1166e-002 9.6664e+003 3.6579e+000 1.6415e+002
+#       -Range:  0-200
+
+UC
+       UC +2.0000 H+ +1.7500 O2  =  + 0.5000 H2O + 1.0000 HCO3- + 1.0000 U+++
+        log_k           194.8241
+	-delta_H	-1202.82	kJ/mol	# Calculated enthalpy of reaction	UC
+#	Enthalpy of formation:	-97.9 kJ/mol
+        -analytic -4.6329e+001 -4.4600e-002 6.1417e+004 1.9566e+001 9.5836e+002
+#       -Range:  0-300
+
+UC1.94(alpha)
+       UC1.94 +2.6900 O2 +1.0600 H+ +0.4400 H2O  =  + 1.0000 U+++ + 1.9400 HCO3-
+        log_k           257.1619
+	-delta_H	-1583.84	kJ/mol	# Calculated enthalpy of reaction	UC1.94(alpha)
+#	Enthalpy of formation:	-85.324 kJ/mol
+        -analytic -5.8194e+002 -1.4610e-001 1.0917e+005 2.1638e+002 -1.6852e+006
+#       -Range:  0-300
+
+UCl2F2
+       UCl2F2  =  + 1.0000 U++++ + 2.0000 Cl- + 2.0000 F-
+        log_k           -3.5085
+	-delta_H	-130.055	kJ/mol	# Calculated enthalpy of reaction	UCl2F2
+#	Enthalpy of formation:	-1466 kJ/mol
+        -analytic -3.9662e+002 -1.3879e-001 1.4710e+004 1.5562e+002 2.2965e+002
+#       -Range:  0-300
+
+UCl2I2
+       UCl2I2  =  + 1.0000 U++++ + 2.0000 Cl- + 2.0000 I-
+        log_k           30.2962
+	-delta_H	-270.364	kJ/mol	# Calculated enthalpy of reaction	UCl2I2
+#	Enthalpy of formation:	-768.8 kJ/mol
+        -analytic -1.2922e+001 -4.3178e-002 1.1219e+004 7.4562e+000 1.9052e+002
+#       -Range:  0-200
+
+UCl3
+       UCl3  =  + 1.0000 U+++ + 3.0000 Cl-
+        log_k           13.0062
+	-delta_H	-126.639	kJ/mol	# Calculated enthalpy of reaction	UCl3
+#	Enthalpy of formation:	-863.7 kJ/mol
+        -analytic -2.6388e+002 -1.0241e-001 1.1629e+004 1.0846e+002 1.8155e+002
+#       -Range:  0-300
+
+UCl3F
+       UCl3F  =  + 1.0000 F- + 1.0000 U++++ + 3.0000 Cl-
+        log_k           10.3200
+	-delta_H	-184.787	kJ/mol	# Calculated enthalpy of reaction	UCl3F
+#	Enthalpy of formation:	-1243 kJ/mol
+        -analytic -3.7971e+002 -1.3681e-001 1.7127e+004 1.5086e+002 2.6736e+002
+#       -Range:  0-300
+
+UCl3I
+       UCl3I  =  + 1.0000 I- + 1.0000 U++++ + 3.0000 Cl-
+        log_k           25.5388
+	-delta_H	-251.041	kJ/mol	# Calculated enthalpy of reaction	UCl3I
+#	Enthalpy of formation:	-898.3 kJ/mol
+        -analytic -1.3362e+001 -4.3214e-002 1.0167e+004 7.1426e+000 1.7265e+002
+#       -Range:  0-200
+
+UCl4
+       UCl4  =  + 1.0000 U++++ + 4.0000 Cl-
+        log_k           21.9769
+	-delta_H	-240.719	kJ/mol	# Calculated enthalpy of reaction	UCl4
+#	Enthalpy of formation:	-1018.8 kJ/mol
+        -analytic -3.6881e+002 -1.3618e-001 1.9685e+004 1.4763e+002 3.0727e+002
+#       -Range:  0-300
+
+UCl5
+       UCl5 +2.0000 H2O  =  + 1.0000 UO2+ + 4.0000 H+ + 5.0000 Cl-
+        log_k           37.3147
+	-delta_H	-249.849	kJ/mol	# Calculated enthalpy of reaction	UCl5
+#	Enthalpy of formation:	-1039 kJ/mol
+        -analytic -3.6392e+002 -1.5133e-001 1.9617e+004 1.5376e+002 3.0622e+002
+#       -Range:  0-300
+
+UCl6
+       UCl6 +2.0000 H2O  =  + 1.0000 UO2++ + 4.0000 H+ + 6.0000 Cl-
+        log_k           57.5888
+	-delta_H	-383.301	kJ/mol	# Calculated enthalpy of reaction	UCl6
+#	Enthalpy of formation:	-1066.5 kJ/mol
+        -analytic -4.5589e+002 -1.9203e-001 2.8029e+004 1.9262e+002 4.3750e+002
+#       -Range:  0-300
+
+UClF3
+       UClF3  =  + 1.0000 Cl- + 1.0000 U++++ + 3.0000 F-
+        log_k           -17.5122
+	-delta_H	-74.3225	kJ/mol	# Calculated enthalpy of reaction	UClF3
+#	Enthalpy of formation:	-1690 kJ/mol
+        -analytic -4.1346e+002 -1.4077e-001 1.2237e+004 1.6036e+002 1.9107e+002
+#       -Range:  0-300
+
+UClI3
+       UClI3  =  + 1.0000 Cl- + 1.0000 U++++ + 3.0000 I-
+        log_k           35.2367
+	-delta_H	-285.187	kJ/mol	# Calculated enthalpy of reaction	UClI3
+#	Enthalpy of formation:	-643.8 kJ/mol
+        -analytic -1.1799e+001 -4.3208e-002 1.2045e+004 7.8829e+000 2.0455e+002
+#       -Range:  0-200
+
+UF3
+       UF3  =  + 1.0000 U+++ + 3.0000 F-
+        log_k           -19.4125
+	-delta_H	6.2572	kJ/mol	# Calculated enthalpy of reaction	UF3
+#	Enthalpy of formation:	-1501.4 kJ/mol
+        -analytic -3.1530e+002 -1.0945e-001 6.1335e+003 1.2443e+002 9.5799e+001
+#       -Range:  0-300
+
+UF4
+       UF4  =  + 1.0000 U++++ + 4.0000 F-
+        log_k           -29.2004
+	-delta_H	-18.3904	kJ/mol	# Calculated enthalpy of reaction	UF4
+#	Enthalpy of formation:	-1914.2 kJ/mol
+        -analytic -4.2411e+002 -1.4147e-001 9.6621e+003 1.6352e+002 1.5089e+002
+#       -Range:  0-300
+
+UF4:2.5H2O
+       UF4:2.5H2O  =  + 1.0000 U++++ + 2.5000 H2O + 4.0000 F-
+        log_k           -33.3685
+	-delta_H	24.2888	kJ/mol	# Calculated enthalpy of reaction	UF4:2.5H2O
+#	Enthalpy of formation:	-2671.47 kJ/mol
+        -analytic -4.4218e+002 -1.4305e-001 8.2922e+003 1.7118e+002 1.2952e+002
+#       -Range:  0-300
+
+UF5(alpha)
+       UF5 +2.0000 H2O  =  + 1.0000 UO2+ + 4.0000 H+ + 5.0000 F-
+        log_k           -12.8376
+	-delta_H	-54.8883	kJ/mol	# Calculated enthalpy of reaction	UF5(alpha)
+#	Enthalpy of formation:	-2075.3 kJ/mol
+        -analytic -4.5126e+002 -1.6121e-001 1.1997e+004 1.8030e+002 1.8733e+002
+#       -Range:  0-300
+
+UF5(beta)
+       UF5 +2.0000 H2O  =  + 1.0000 UO2+ + 4.0000 H+ + 5.0000 F-
+        log_k           -13.1718
+	-delta_H	-46.9883	kJ/mol	# Calculated enthalpy of reaction	UF5(beta)
+#	Enthalpy of formation:	-2083.2 kJ/mol
+        -analytic -4.5020e+002 -1.6121e-001 1.1584e+004 1.8030e+002 1.8089e+002
+#       -Range:  0-300
+
+UF6
+       UF6 +2.0000 H2O  =  + 1.0000 UO2++ + 4.0000 H+ + 6.0000 F-
+        log_k           17.4292
+	-delta_H	-261.709	kJ/mol	# Calculated enthalpy of reaction	UF6
+#	Enthalpy of formation:	-2197.7 kJ/mol
+        -analytic -5.8427e+002 -2.1223e-001 2.5296e+004 2.3440e+002 3.9489e+002
+#       -Range:  0-300
+
+UH3(beta)
+       UH3 +3.0000 H+ +1.5000 O2  =  + 1.0000 U+++ + 3.0000 H2O
+        log_k           199.7683
+	-delta_H	-1201.43	kJ/mol	# Calculated enthalpy of reaction	UH3(beta)
+#	Enthalpy of formation:	-126.98 kJ/mol
+        -analytic 5.2870e+001 4.2151e-003 6.0167e+004 -2.2701e+001 1.0217e+003
+#       -Range:  0-200
+
+UI3
+       UI3  =  + 1.0000 U+++ + 3.0000 I-
+        log_k           29.0157
+	-delta_H	-192.407	kJ/mol	# Calculated enthalpy of reaction	UI3
+#	Enthalpy of formation:	-467.4 kJ/mol
+        -analytic -2.4505e+002 -9.9867e-002 1.4579e+004 1.0301e+002 2.2757e+002
+#       -Range:  0-300
+
+UI4
+       UI4  =  + 1.0000 U++++ + 4.0000 I-
+        log_k           39.3102
+	-delta_H	-300.01	kJ/mol	# Calculated enthalpy of reaction	UI4
+#	Enthalpy of formation:	-518.8 kJ/mol
+        -analytic -3.4618e+002 -1.3227e-001 2.2320e+004 1.4145e+002 3.4839e+002
+#       -Range:  0-300
+
+UN
+       UN +3.0000 H+  =  + 1.0000 NH3 + 1.0000 U+++
+        log_k           41.7130
+	-delta_H	-280.437	kJ/mol	# Calculated enthalpy of reaction	UN
+#	Enthalpy of formation:	-290 kJ/mol
+        -analytic -1.6393e+002 -1.1679e-003 2.8845e+003 6.5637e+001 3.0122e+006
+#       -Range:  0-300
+
+UN1.59(alpha)
+       UN1.59 +1.8850 H2O +1.0000 H+ +0.0575 O2  =  + 1.0000 UO2+ + 1.5900 NH3
+        log_k           38.3930
+	-delta_H	-235.75	kJ/mol	# Calculated enthalpy of reaction	UN1.59(alpha)
+#	Enthalpy of formation:	-379.2 kJ/mol
+        -analytic 1.8304e+001 1.1109e-002 1.2064e+004 -9.5741e+000 2.0485e+002
+#       -Range:  0-200
+
+UN1.73(alpha)
+       UN1.73 +2.0950 H2O +1.0000 H+  =  + 0.0475 O2 + 1.0000 UO2+ + 1.7300 NH3
+        log_k           27.2932
+	-delta_H	-169.085	kJ/mol	# Calculated enthalpy of reaction	UN1.73(alpha)
+#	Enthalpy of formation:	-398.5 kJ/mol
+        -analytic 1.0012e+001 1.0398e-002 8.9348e+003 -6.3817e+000 1.5172e+002
+#       -Range:  0-200
+
+UO2(AsO3)2
+       UO2(AsO3)2 +2.0000 H2O  =  + 1.0000 UO2++ + 2.0000 H2AsO4-
+        log_k           6.9377
+	-delta_H	-109.843	kJ/mol	# Calculated enthalpy of reaction	UO2(AsO3)2
+#	Enthalpy of formation:	-2156.6 kJ/mol
+        -analytic -1.6050e+002 -6.6472e-002 8.2129e+003 6.4533e+001 1.2820e+002
+#       -Range:  0-300
+
+UO2(IO3)2
+       UO2(IO3)2  =  + 1.0000 UO2++ + 2.0000 IO3-
+        log_k           -7.2871
+	-delta_H	-0.3862	kJ/mol	# Calculated enthalpy of reaction	UO2(IO3)2
+#	Enthalpy of formation:	-1461.28 kJ/mol
+        -analytic -2.7047e+001 -1.4267e-002 -1.5055e+001 9.7226e+000 -2.4640e-001
+#       -Range:  0-200
+
+UO2(NO3)2
+       UO2(NO3)2  =  + 1.0000 UO2++ + 2.0000 NO3-
+        log_k           11.9598
+	-delta_H	-81.6219	kJ/mol	# Calculated enthalpy of reaction	UO2(NO3)2
+#	Enthalpy of formation:	-1351 kJ/mol
+        -analytic -1.2216e+001 -1.1261e-002 3.9895e+003 5.7166e+000 6.7751e+001
+#       -Range:  0-200
+
+UO2(NO3)2:2H2O
+       UO2(NO3)2:2H2O  =  + 1.0000 UO2++ + 2.0000 H2O + 2.0000 NO3-
+        log_k           4.9446
+	-delta_H	-25.5995	kJ/mol	# Calculated enthalpy of reaction	UO2(NO3)2:2H2O
+#	Enthalpy of formation:	-1978.7 kJ/mol
+        -analytic -1.3989e+002 -5.2130e-002 4.3758e+003 5.8868e+001 6.8322e+001
+#       -Range:  0-300
+
+UO2(NO3)2:3H2O
+       UO2(NO3)2:3H2O  =  + 1.0000 UO2++ + 2.0000 NO3- + 3.0000 H2O
+        log_k           3.7161
+	-delta_H	-9.73686	kJ/mol	# Calculated enthalpy of reaction	UO2(NO3)2:3H2O
+#	Enthalpy of formation:	-2280.4 kJ/mol
+        -analytic -1.5037e+002 -5.2234e-002 4.0783e+003 6.3024e+001 6.3682e+001
+#       -Range:  0-300
+
+UO2(NO3)2:6H2O
+       UO2(NO3)2:6H2O  =  + 1.0000 UO2++ + 2.0000 NO3- + 6.0000 H2O
+        log_k           2.3189
+	-delta_H	19.8482	kJ/mol	# Calculated enthalpy of reaction	UO2(NO3)2:6H2O
+#	Enthalpy of formation:	-3167.5 kJ/mol
+        -analytic -1.4019e+002 -4.3682e-002 2.7842e+003 5.9070e+001 4.3486e+001
+#       -Range:  0-300
+
+UO2(NO3)2:H2O
+       UO2(NO3)2:H2O  =  + 1.0000 H2O + 1.0000 UO2++ + 2.0000 NO3-
+        log_k           8.5103
+	-delta_H	-54.4602	kJ/mol	# Calculated enthalpy of reaction	UO2(NO3)2:H2O
+#	Enthalpy of formation:	-1664 kJ/mol
+        -analytic -3.7575e+001 -1.1342e-002 3.7548e+003 1.4899e+001 6.3776e+001
+#       -Range:  0-200
+
+UO2(OH)2(beta)
+       UO2(OH)2 +2.0000 H+  =  + 1.0000 UO2++ + 2.0000 H2O
+        log_k           4.9457
+	-delta_H	-56.8767	kJ/mol	# Calculated enthalpy of reaction	UO2(OH)2(beta)
+#	Enthalpy of formation:	-1533.8 kJ/mol
+        -analytic -1.7478e+001 -1.6806e-003 3.4226e+003 4.6260e+000 5.3412e+001
+#       -Range:  0-300
+
+UO2(PO3)2
+       UO2(PO3)2 +2.0000 H2O  =  + 1.0000 UO2++ + 2.0000 H+ + 2.0000 HPO4--
+        log_k           -16.2805
+	-delta_H	-58.4873	kJ/mol	# Calculated enthalpy of reaction	UO2(PO3)2
+#	Enthalpy of formation:	-2973 kJ/mol
+        -analytic -3.2995e+002 -1.3747e-001 8.0652e+003 1.3237e+002 1.2595e+002
+#       -Range:  0-300
+
+UO2(am)
+       UO2 +4.0000 H+  =  + 1.0000 U++++ + 2.0000 H2O
+        log_k           0.1091
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	UO2(am)
+#	Enthalpy of formation:	0 kcal/mol
+
+UO2.25
+       UO2.25 +2.5000 H+  =  + 0.5000 U++++ + 0.5000 UO2+ + 1.2500 H2O
+        log_k           -4.8193
+	-delta_H	-37.1614	kJ/mol	# Calculated enthalpy of reaction	UO2.25
+#	Enthalpy of formation:	-1128.3 kJ/mol
+        -analytic -1.9073e+002 -4.1793e-002 7.3391e+003 7.0213e+001 1.1457e+002
+#       -Range:  0-300
+
+UO2.25(beta)
+       UO2.25 +2.5000 H+  =  + 0.5000 U++++ + 0.5000 UO2+ + 1.2500 H2O
+        log_k           -4.7593
+	-delta_H	-38.0614	kJ/mol	# Calculated enthalpy of reaction	UO2.25(beta)
+#	Enthalpy of formation:	-1127.4 kJ/mol
+        -analytic -3.6654e+001 -2.4013e-003 2.9632e+003 9.1625e+000 4.6249e+001
+#       -Range:  0-300
+
+UO2.3333(beta)
+#       UO2.3333 +8.0000 H+  =  + 0.3333 O2 + 2.0000 U++++ + 4.0000 H2O
+       (UO2.3333)2 + 8.0000 H+  =  0.3333 O2 + 2.0000 U++++ + 4.0000 H2O 
+        log_k           -27.7177
+	-delta_H	-1187.8	kJ/mol	# Calculated enthalpy of reaction	UO2.3333(beta)
+#	Enthalpy of formation:	-1142 kJ/mol
+        -analytic -7.4790e+000 -6.8382e-004 -2.7277e+003 -7.2107e+000 6.1873e+005
+#       -Range:  0-300
+
+UO2.6667
+#       UO2.6667 +8.0000 H+  =  + 0.6667 O2 + 2.0000 U++++ + 4.0000 H2O
+       (UO2.6667)2 +8.0000 H+  =  + 0.6667 O2 + 2.0000 U++++ + 4.0000 H2O 
+        log_k           -43.6051
+	-delta_H	-1142.24	kJ/mol	# Calculated enthalpy of reaction	UO2.6667
+#	Enthalpy of formation:	-1191.6 kJ/mol
+        -analytic 1.2095e+002 2.0118e-002 -1.4968e+004 -5.3552e+001 1.0813e+006
+#       -Range:  0-300
+
+UO2Br2
+       UO2Br2  =  + 1.0000 UO2++ + 2.0000 Br-
+        log_k           16.5103
+	-delta_H	-124.607	kJ/mol	# Calculated enthalpy of reaction	UO2Br2
+#	Enthalpy of formation:	-1137.4 kJ/mol
+        -analytic -1.4876e+002 -6.2715e-002 9.0200e+003 6.2108e+001 1.4079e+002
+#       -Range:  0-300
+
+UO2Br2:3H2O
+       UO2Br2:3H2O  =  + 1.0000 UO2++ + 2.0000 Br- + 3.0000 H2O
+        log_k           9.4113
+	-delta_H	-61.5217	kJ/mol	# Calculated enthalpy of reaction	UO2Br2:3H2O
+#	Enthalpy of formation:	-2058 kJ/mol
+        -analytic -6.8507e+001 -1.6834e-002 5.1409e+003 2.6546e+001 8.7324e+001
+#       -Range:  0-200
+
+UO2Br2:H2O
+       UO2Br2:H2O  =  + 1.0000 H2O + 1.0000 UO2++ + 2.0000 Br-
+        log_k           12.1233
+	-delta_H	-91.945	kJ/mol	# Calculated enthalpy of reaction	UO2Br2:H2O
+#	Enthalpy of formation:	-1455.9 kJ/mol
+        -analytic -1.7519e+001 -1.6603e-002 4.3544e+003 8.0748e+000 7.3950e+001
+#       -Range:  0-200
+
+UO2BrOH:2H2O
+       UO2BrOH:2H2O +1.0000 H+  =  + 1.0000 Br- + 1.0000 UO2++ + 3.0000 H2O
+        log_k           4.2026
+	-delta_H	-39.8183	kJ/mol	# Calculated enthalpy of reaction	UO2BrOH:2H2O
+#	Enthalpy of formation:	-1958.2 kJ/mol
+        -analytic -8.3411e+001 -1.0024e-002 5.0411e+003 2.9781e+001 8.5633e+001
+#       -Range:  0-200
+
+UO2CO3
+       UO2CO3 +1.0000 H+  =  + 1.0000 HCO3- + 1.0000 UO2++
+        log_k           -4.1267
+	-delta_H	-19.2872	kJ/mol	# Calculated enthalpy of reaction	UO2CO3
+#	Enthalpy of formation:	-1689.65 kJ/mol
+        -analytic -4.4869e+001 -1.1541e-002 1.9475e+003 1.5215e+001 3.3086e+001
+#       -Range:  0-200
+
+UO2Cl
+       UO2Cl  =  + 1.0000 Cl- + 1.0000 UO2+
+        log_k           -0.5154
+	-delta_H	-21.1067	kJ/mol	# Calculated enthalpy of reaction	UO2Cl
+#	Enthalpy of formation:	-1171.1 kJ/mol
+        -analytic -7.3291e+001 -2.5940e-002 2.5753e+003 2.9038e+001 4.0207e+001
+#       -Range:  0-300
+
+UO2Cl2
+       UO2Cl2  =  + 1.0000 UO2++ + 2.0000 Cl-
+        log_k           12.1394
+	-delta_H	-109.559	kJ/mol	# Calculated enthalpy of reaction	UO2Cl2
+#	Enthalpy of formation:	-1243.6 kJ/mol
+        -analytic -1.6569e+002 -6.6249e-002 8.6920e+003 6.8055e+001 1.3568e+002
+#       -Range:  0-300
+
+UO2Cl2:3H2O
+       UO2Cl2:3H2O  =  + 1.0000 UO2++ + 2.0000 Cl- + 3.0000 H2O
+        log_k           5.6163
+	-delta_H	-45.8743	kJ/mol	# Calculated enthalpy of reaction	UO2Cl2:3H2O
+#	Enthalpy of formation:	-2164.8 kJ/mol
+        -analytic -8.4932e+001 -2.0867e-002 4.7594e+003 3.2654e+001 8.0850e+001
+#       -Range:  0-200
+
+UO2Cl2:H2O
+       UO2Cl2:H2O  =  + 1.0000 H2O + 1.0000 UO2++ + 2.0000 Cl-
+        log_k           8.2880
+	-delta_H	-79.1977	kJ/mol	# Calculated enthalpy of reaction	UO2Cl2:H2O
+#	Enthalpy of formation:	-1559.8 kJ/mol
+        -analytic -3.4458e+001 -2.0630e-002 4.1231e+003 1.4170e+001 7.0029e+001
+#       -Range:  0-200
+
+UO2ClOH:2H2O
+       UO2ClOH:2H2O +1.0000 H+  =  + 1.0000 Cl- + 1.0000 UO2++ + 3.0000 H2O
+        log_k           2.3064
+	-delta_H	-33.1947	kJ/mol	# Calculated enthalpy of reaction	UO2ClOH:2H2O
+#	Enthalpy of formation:	-2010.4 kJ/mol
+        -analytic -9.1834e+001 -1.2041e-002 4.9131e+003 3.2835e+001 8.3462e+001
+#       -Range:  0-200
+
+UO2F2
+       UO2F2  =  + 1.0000 UO2++ + 2.0000 F-
+        log_k           -7.2302
+	-delta_H	-36.1952	kJ/mol	# Calculated enthalpy of reaction	UO2F2
+#	Enthalpy of formation:	-1653.5 kJ/mol
+        -analytic -2.0303e+002 -7.1028e-002 5.9356e+003 7.9627e+001 9.2679e+001
+#       -Range:  0-300
+
+UO2F2:3H2O
+       UO2F2:3H2O  =  + 1.0000 UO2++ + 2.0000 F- + 3.0000 H2O
+        log_k           -7.3692
+	-delta_H	-12.8202	kJ/mol	# Calculated enthalpy of reaction	UO2F2:3H2O
+#	Enthalpy of formation:	-2534.39 kJ/mol
+        -analytic -1.0286e+002 -2.1223e-002 3.4855e+003 3.6420e+001 5.9224e+001
+#       -Range:  0-200
+
+UO2FOH
+       UO2FOH +1.0000 H+  =  + 1.0000 F- + 1.0000 H2O + 1.0000 UO2++
+        log_k           -1.8426
+	-delta_H	-41.7099	kJ/mol	# Calculated enthalpy of reaction	UO2FOH
+#	Enthalpy of formation:	-1598.48 kJ/mol
+        -analytic -4.9229e+001 -1.1984e-002 3.2086e+003 1.6244e+001 5.4503e+001
+#       -Range:  0-200
+
+UO2FOH:2H2O
+       UO2FOH:2H2O +1.0000 H+  =  + 1.0000 F- + 1.0000 UO2++ + 3.0000 H2O
+        log_k           -2.6606
+	-delta_H	-21.8536	kJ/mol	# Calculated enthalpy of reaction	UO2FOH:2H2O
+#	Enthalpy of formation:	-2190.01 kJ/mol
+        -analytic -1.0011e+002 -1.2203e-002 4.5446e+003 3.4690e+001 7.7208e+001
+#       -Range:  0-200
+
+UO2FOH:H2O
+       UO2FOH:H2O +1.0000 H+  =  + 1.0000 F- + 1.0000 UO2++ + 2.0000 H2O
+        log_k           -2.2838
+	-delta_H	-31.5243	kJ/mol	# Calculated enthalpy of reaction	UO2FOH:H2O
+#	Enthalpy of formation:	-1894.5 kJ/mol
+        -analytic -7.4628e+001 -1.2086e-002 3.8625e+003 2.5456e+001 6.5615e+001
+#       -Range:  0-200
+
+UO2HPO4
+       UO2HPO4  =  + 1.0000 HPO4-- + 1.0000 UO2++
+        log_k           -12.6782
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	UO2HPO4
+#	Enthalpy of formation:	0 kcal/mol
+
+UO2HPO4:4H2O
+       UO2HPO4:4H2O  =  + 1.0000 HPO4-- + 1.0000 UO2++ + 4.0000 H2O
+        log_k           -13.0231
+	-delta_H	15.5327	kJ/mol	# Calculated enthalpy of reaction	UO2HPO4:4H2O
+#	Enthalpy of formation:	-3469.97 kJ/mol
+        -analytic -1.1784e+002 -1.9418e-002 2.7547e+003 4.0963e+001 4.6818e+001
+#       -Range:  0-200
+
+UO2SO3
+       UO2SO3  =  + 1.0000 SO3-- + 1.0000 UO2++
+        log_k           -15.9812
+	-delta_H	6.4504	kJ/mol	# Calculated enthalpy of reaction	UO2SO3
+#	Enthalpy of formation:	-1661 kJ/mol
+        -analytic 2.5751e+001 -1.3871e-002 -3.0305e+003 -1.1090e+001 -5.1470e+001
+#       -Range:  0-200
+
+UO2SO4
+       UO2SO4  =  + 1.0000 SO4-- + 1.0000 UO2++
+        log_k           1.9681
+	-delta_H	-83.4616	kJ/mol	# Calculated enthalpy of reaction	UO2SO4
+#	Enthalpy of formation:	-1845.14 kJ/mol
+        -analytic -1.5677e+002 -6.5310e-002 6.7411e+003 6.2867e+001 1.0523e+002
+#       -Range:  0-300
+
+UO2SO4:2.5H2O
+       UO2SO4:2.5H2O  =  + 1.0000 SO4-- + 1.0000 UO2++ + 2.5000 H2O
+        log_k           -1.4912
+	-delta_H	-36.1984	kJ/mol	# Calculated enthalpy of reaction	UO2SO4:2.5H2O
+#	Enthalpy of formation:	-2607 kJ/mol
+        -analytic -4.8908e+001 -1.3445e-002 2.8658e+003 1.6894e+001 4.8683e+001
+#       -Range:  0-200
+
+UO2SO4:3.5H2O
+       UO2SO4:3.5H2O  =  + 1.0000 SO4-- + 1.0000 UO2++ + 3.5000 H2O
+        log_k           -1.4805
+	-delta_H	-27.4367	kJ/mol	# Calculated enthalpy of reaction	UO2SO4:3.5H2O
+#	Enthalpy of formation:	-2901.6 kJ/mol
+        -analytic -7.4180e+001 -1.3565e-002 3.5963e+003 2.6136e+001 6.1096e+001
+#       -Range:  0-200
+
+UO2SO4:3H2O
+       UO2SO4:3H2O  =  + 1.0000 SO4-- + 1.0000 UO2++ + 3.0000 H2O
+        log_k           -1.4028
+	-delta_H	-34.6176	kJ/mol	# Calculated enthalpy of reaction	UO2SO4:3H2O
+#	Enthalpy of formation:	-2751.5 kJ/mol
+        -analytic -5.0134e+001 -1.0321e-002 3.0505e+003 1.6799e+001 5.1818e+001
+#       -Range:  0-200
+
+UO2SO4:H2O
+       UO2SO4:H2O  =  + 1.0000 H2O + 1.0000 SO4-- + 1.0000 UO2++
+        log_k           -6.0233
+	-delta_H	-39.1783	kJ/mol	# Calculated enthalpy of reaction	UO2SO4:H2O
+#	Enthalpy of formation:	-519.9 kcal/mol
+        -analytic -1.8879e+002 -6.9827e-002 5.5636e+003 7.4717e+001 8.6870e+001
+#       -Range:  0-300
+
+UO3(alpha)
+       UO3 +2.0000 H+  =  + 1.0000 H2O + 1.0000 UO2++
+        log_k           8.6391
+	-delta_H	-87.3383	kJ/mol	# Calculated enthalpy of reaction	UO3(alpha)
+#	Enthalpy of formation:	-1217.5 kJ/mol
+        -analytic -1.4099e+001 -1.9063e-003 4.7742e+003 2.9478e+000 7.4501e+001
+#       -Range:  0-300
+
+UO3(beta)
+       UO3 +2.0000 H+  =  + 1.0000 H2O + 1.0000 UO2++
+        log_k           8.3095
+	-delta_H	-84.5383	kJ/mol	# Calculated enthalpy of reaction	UO3(beta)
+#	Enthalpy of formation:	-1220.3 kJ/mol
+        -analytic -1.2298e+001 -1.7800e-003 4.5621e+003 2.3593e+000 7.1191e+001
+#       -Range:  0-300
+
+UO3(gamma)
+       UO3 +2.0000 H+  =  + 1.0000 H2O + 1.0000 UO2++
+        log_k           7.7073
+	-delta_H	-81.0383	kJ/mol	# Calculated enthalpy of reaction	UO3(gamma)
+#	Enthalpy of formation:	-1223.8 kJ/mol
+        -analytic -1.1573e+001 -2.3560e-003 4.3124e+003 2.2305e+000 6.7294e+001
+#       -Range:  0-300
+
+UO3:.9H2O(alpha)
+       UO3:.9H2O +2.0000 H+  =  + 1.0000 UO2++ + 1.9000 H2O
+        log_k           5.0167
+	-delta_H	-55.7928	kJ/mol	# Calculated enthalpy of reaction	UO3:.9H2O(alpha)
+#	Enthalpy of formation:	-1506.3 kJ/mol
+        -analytic -6.9286e+001 -3.0624e-003 5.5984e+003 2.2809e+001 9.5092e+001
+#       -Range:  0-200
+
+UO3:2H2O
+       UO3:2H2O +2.0000 H+  =  + 1.0000 UO2++ + 3.0000 H2O
+        log_k           4.8333
+	-delta_H	-50.415	kJ/mol	# Calculated enthalpy of reaction	UO3:2H2O
+#	Enthalpy of formation:	-1826.1 kJ/mol
+        -analytic -5.9530e+001 -9.8107e-003 4.4975e+003 2.1098e+001 7.0196e+001
+#       -Range:  0-300
+
+UOBr2
+       UOBr2 +2.0000 H+  =  + 1.0000 H2O + 1.0000 U++++ + 2.0000 Br-
+        log_k           7.9722
+	-delta_H	-146.445	kJ/mol	# Calculated enthalpy of reaction	UOBr2
+#	Enthalpy of formation:	-973.6 kJ/mol
+        -analytic -2.0747e+002 -7.0500e-002 1.1746e+004 7.9629e+001 1.8334e+002
+#       -Range:  0-300
+
+UOBr3
+       UOBr3 +1.0000 H2O  =  + 1.0000 UO2+ + 2.0000 H+ + 3.0000 Br-
+        log_k           23.5651
+	-delta_H	-149.799	kJ/mol	# Calculated enthalpy of reaction	UOBr3
+#	Enthalpy of formation:	-954 kJ/mol
+        -analytic -2.0001e+002 -8.4632e-002 1.1381e+004 8.5102e+001 1.7765e+002
+#       -Range:  0-300
+
+UOCl
+       UOCl +2.0000 H+  =  + 1.0000 Cl- + 1.0000 H2O + 1.0000 U+++
+        log_k           10.3872
+	-delta_H	-108.118	kJ/mol	# Calculated enthalpy of reaction	UOCl
+#	Enthalpy of formation:	-833.9 kJ/mol
+        -analytic -1.1989e+002 -4.0791e-002 8.0834e+003 4.6600e+001 1.2617e+002
+#       -Range:  0-300
+
+UOCl2
+       UOCl2 +2.0000 H+  =  + 1.0000 H2O + 1.0000 U++++ + 2.0000 Cl-
+        log_k           5.4559
+	-delta_H	-141.898	kJ/mol	# Calculated enthalpy of reaction	UOCl2
+#	Enthalpy of formation:	-1069.3 kJ/mol
+        -analytic -2.2096e+002 -7.3329e-002 1.1858e+004 8.4250e+001 1.8509e+002
+#       -Range:  0-300
+
+UOCl3
+       UOCl3 +1.0000 H2O  =  + 1.0000 UO2+ + 2.0000 H+ + 3.0000 Cl-
+        log_k           12.6370
+	-delta_H	-100.528	kJ/mol	# Calculated enthalpy of reaction	UOCl3
+#	Enthalpy of formation:	-1140 kJ/mol
+        -analytic -2.1934e+002 -8.8639e-002 9.3198e+003 9.1775e+001 1.4549e+002
+#       -Range:  0-300
+
+UOF2
+       UOF2 +2.0000 H+  =  + 1.0000 H2O + 1.0000 U++++ + 2.0000 F-
+        log_k           -18.1473
+	-delta_H	-43.1335	kJ/mol	# Calculated enthalpy of reaction	UOF2
+#	Enthalpy of formation:	-1504.6 kJ/mol
+        -analytic -6.9471e+001 -2.6188e-002 2.5576e+003 2.0428e+001 4.3454e+001
+#       -Range:  0-200
+
+UOF2:H2O
+       UOF2:H2O +2.0000 H+  =  + 1.0000 U++++ + 2.0000 F- + 2.0000 H2O
+        log_k           -18.7019
+	-delta_H	-31.5719	kJ/mol	# Calculated enthalpy of reaction	UOF2:H2O
+#	Enthalpy of formation:	-1802 kJ/mol
+        -analytic -9.5010e+001 -2.6355e-002 3.1474e+003 2.9746e+001 5.3480e+001
+#       -Range:  0-200
+
+UOF4
+       UOF4 +1.0000 H2O  =  + 1.0000 UO2++ + 2.0000 H+ + 4.0000 F-
+        log_k           4.5737
+	-delta_H	-149.952	kJ/mol	# Calculated enthalpy of reaction	UOF4
+#	Enthalpy of formation:	-1924.6 kJ/mol
+        -analytic -5.9731e+000 -3.8581e-002 4.6903e+003 2.5464e+000 7.9649e+001
+#       -Range:  0-200
+
+UOFOH
+       UOFOH +3.0000 H+  =  + 1.0000 F- + 1.0000 U++++ + 2.0000 H2O
+        log_k           -8.9274
+	-delta_H	-71.5243	kJ/mol	# Calculated enthalpy of reaction	UOFOH
+#	Enthalpy of formation:	-1426.7 kJ/mol
+        -analytic -9.2412e+001 -1.7293e-002 5.8150e+003 2.7940e+001 9.8779e+001
+#       -Range:  0-200
+
+UOFOH:.5H2O
+       UOFOH:.5H2O +1.0000 H+ +0.5000 O2  =  + 1.0000 F- + 1.0000 UO2++ + 1.5000 H2O
+        log_k           24.5669
+	-delta_H	-200.938	kJ/mol	# Calculated enthalpy of reaction	UOFOH:.5H2O
+#	Enthalpy of formation:	-1576.1 kJ/mol
+        -analytic -1.1024e+001 -7.7180e-003 1.0019e+004 1.7305e+000 1.7014e+002
+#       -Range:  0-200
+
+UP
+       UP +2.0000 O2 +1.0000 H+  =  + 1.0000 HPO4-- + 1.0000 U+++
+        log_k           233.4928
+	-delta_H	-1487.11	kJ/mol	# Calculated enthalpy of reaction	UP
+#	Enthalpy of formation:	-269.8 kJ/mol
+        -analytic -2.1649e+002 -9.0873e-002 8.3804e+004 8.1649e+001 -5.4044e+005
+#       -Range:  0-300
+
+UP2
+       UP2 +3.2500 O2 +1.5000 H2O  =  + 1.0000 H+ + 1.0000 U+++ + 2.0000 HPO4--
+        log_k           360.5796
+	-delta_H	-2301.07	kJ/mol	# Calculated enthalpy of reaction	UP2
+#	Enthalpy of formation:	-304 kJ/mol
+        -analytic -2.4721e+002 -1.5005e-001 1.2243e+005 9.9521e+001 -3.9706e+005
+#       -Range:  0-300
+
+UP2O7
+       UP2O7 +1.0000 H2O  =  + 1.0000 U++++ + 2.0000 HPO4--
+        log_k           -32.9922
+	-delta_H	-37.5256	kJ/mol	# Calculated enthalpy of reaction	UP2O7
+#	Enthalpy of formation:	-2852 kJ/mol
+        -analytic -3.5910e+002 -1.3819e-001 7.6509e+003 1.3804e+002 1.1949e+002
+#       -Range:  0-300
+
+UP2O7:20H2O
+       UP2O7:20H2O  =  + 1.0000 U++++ + 2.0000 HPO4-- + 19.0000 H2O
+        log_k           -28.6300
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	UP2O7:20H2O
+#	Enthalpy of formation:	0 kcal/mol
+
+UPO5
+       UPO5 +1.0000 H2O  =  + 1.0000 H+ + 1.0000 HPO4-- + 1.0000 UO2+
+        log_k           -19.5754
+	-delta_H	32.6294	kJ/mol	# Calculated enthalpy of reaction	UPO5
+#	Enthalpy of formation:	-2064 kJ/mol
+        -analytic -1.5316e+002 -6.0911e-002 7.3255e+002 6.0317e+001 1.1476e+001
+#       -Range:  0-300
+
+US
+       US +2.0000 H+ +0.2500 O2  =  + 0.5000 H2O + 1.0000 HS- + 1.0000 U+++
+        log_k           46.6547
+	-delta_H	-322.894	kJ/mol	# Calculated enthalpy of reaction	US
+#	Enthalpy of formation:	-322.2 kJ/mol
+        -analytic -1.0845e+002 -4.0538e-002 1.8749e+004 4.2147e+001 2.9259e+002
+#       -Range:  0-300
+
+US1.9
+       US1.9 +1.9000 H+  =  + 0.2000 U+++ + 0.8000 U++++ + 1.9000 HS-
+        log_k           -2.2816
+	-delta_H	-91.486	kJ/mol	# Calculated enthalpy of reaction	US1.9
+#	Enthalpy of formation:	-509.9 kJ/mol
+        -analytic -2.0534e+002 -6.8390e-002 8.8888e+003 7.8243e+001 1.3876e+002
+#       -Range:  0-300
+
+US2
+       US2 +2.0000 H+  =  + 1.0000 U++++ + 2.0000 HS-
+        log_k           -2.3324
+	-delta_H	-103.017	kJ/mol	# Calculated enthalpy of reaction	US2
+#	Enthalpy of formation:	-520.4 kJ/mol
+        -analytic -2.1819e+002 -7.1522e-002 9.7782e+003 8.2586e+001 1.5264e+002
+#       -Range:  0-300
+
+US3
+       US3 +2.0000 H2O  =  + 1.0000 H+ + 1.0000 UO2++ + 3.0000 HS-
+        log_k           -16.6370
+	-delta_H	43.9515	kJ/mol	# Calculated enthalpy of reaction	US3
+#	Enthalpy of formation:	-539.6 kJ/mol
+        -analytic -2.3635e+002 -9.5877e-002 1.9170e+003 9.7726e+001 2.9982e+001
+#       -Range:  0-300
+
+USb
+       USb +3.0000 H+ +1.5000 O2  =  + 1.0000 Sb(OH)3 + 1.0000 U+++
+        log_k           176.0723
+	-delta_H	-1106.19	kJ/mol	# Calculated enthalpy of reaction	USb
+#	Enthalpy of formation:	-138.5 kJ/mol
+
+USb2
+       USb2 +3.0000 H+ +2.2500 O2 +1.5000 H2O  =  + 1.0000 U+++ + 2.0000 Sb(OH)3
+        log_k           223.1358
+	-delta_H	-1407.02	kJ/mol	# Calculated enthalpy of reaction	USb2
+#	Enthalpy of formation:	-173.6 kJ/mol
+
+Uranium-selenide
+       1.0USe +1.7500 O2 +1.0000 H+  =  + 0.5000 H2O + 1.0000 SeO3-- + 1.0000 U+++
+        log_k           125.6086
+	-delta_H	-844.278	kJ/mol	# Calculated enthalpy of reaction	Uranium-selenide
+#	Enthalpy of formation:	-275.7 kJ/mol
+        -analytic -1.0853e+002 -7.6251e-002 4.3230e+004 4.5189e+001 6.7460e+002
+#       -Range:  0-300
+
+USe2(alpha)
+       USe2 +2.7500 O2 +0.5000 H2O  =  + 1.0000 H+ + 1.0000 U+++ + 2.0000 SeO3--
+        log_k           125.4445
+	-delta_H	-904.199	kJ/mol	# Calculated enthalpy of reaction	USe2(alpha)
+#	Enthalpy of formation:	-427 kJ/mol
+        -analytic -2.0454e+002 -1.4191e-001 4.6114e+004 8.7906e+001 7.1963e+002
+#       -Range:  0-300
+
+USe2(beta)
+       USe2 +2.7500 O2 +0.5000 H2O  =  + 1.0000 H+ + 1.0000 U+++ + 2.0000 SeO3--
+        log_k           125.2868
+	-delta_H	-904.199	kJ/mol	# Calculated enthalpy of reaction	USe2(beta)
+#	Enthalpy of formation:	-427 kJ/mol
+        -analytic -2.0334e+002 -1.4147e-001 4.6082e+004 8.7349e+001 7.1913e+002
+#       -Range:  0-300
+
+USe3
+       USe3 +3.7500 O2 +1.5000 H2O  =  + 1.0000 U+++ + 3.0000 H+ + 3.0000 SeO3--
+        log_k           147.2214
+	-delta_H	-1090.42	kJ/mol	# Calculated enthalpy of reaction	USe3
+#	Enthalpy of formation:	-452 kJ/mol
+        -analytic 4.9201e+002 -1.3720e-002 3.2168e+004 -1.8131e+002 5.4609e+002
+#       -Range:  0-200
+
+Umangite
+        Cu3Se2  =  + 1.0000 Cu++ + 2.0000 Cu+ + 2.0000 Se--
+        log_k           -93.8412
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Umangite
+#	Enthalpy of formation:	-25 kcal/mol
+        -analytic -7.2308e+001 -2.2566e-003 -2.0738e+004 1.9677e+001 -3.5214e+002
+#       -Range:  0-200
+
+Uraninite
+        UO2 +4.0000 H+  =  + 1.0000 U++++ + 2.0000 H2O
+        log_k           -4.8372
+	-delta_H	-77.8767	kJ/mol	# Calculated enthalpy of reaction	Uraninite
+#	Enthalpy of formation:	-1085 kJ/mol
+        -analytic -7.5776e+001 -1.0558e-002 5.9677e+003 2.1853e+001 9.3142e+001
+#       -Range:  0-300
+
+Uranocircite
+        Ba(UO2)2(PO4)2 +2.0000 H+  =  + 1.0000 Ba++ + 2.0000 HPO4-- + 2.0000 UO2++
+        log_k           -19.8057
+	-delta_H	-72.3317	kJ/mol	# Calculated enthalpy of reaction	Uranocircite
+#	Enthalpy of formation:	-1215.94 kcal/mol
+        -analytic -3.6843e+001 -4.3076e-002 1.2427e+003 1.0384e+001 2.1115e+001
+#       -Range:  0-200
+
+Uranophane
+        Ca(UO2)2(SiO3)2(OH)2 +6.0000 H+  =  + 1.0000 Ca++ + 2.0000 SiO2 + 2.0000 UO2++ + 4.0000 H2O
+        log_k           17.2850
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Uranophane
+#	Enthalpy of formation:	0 kcal/mol
+
+V
+       V +3.0000 H+ +0.7500 O2  =  + 1.0000 V+++ + 1.5000 H2O
+        log_k           106.9435
+	-delta_H	-680.697	kJ/mol	# Calculated enthalpy of reaction	V
+#	Enthalpy of formation:	0 kJ/mol
+        -analytic -1.0508e+002 -2.1334e-002 4.0364e+004 3.5012e+001 -3.2290e+005
+#       -Range:  0-300
+
+V2O4
+       V2O4 +4.0000 H+  =  + 2.0000 H2O + 2.0000 VO++
+        log_k           8.5719
+	-delta_H	-117.564	kJ/mol	# Calculated enthalpy of reaction	V2O4
+#	Enthalpy of formation:	-1427.31 kJ/mol
+        -analytic -1.4429e+002 -3.7423e-002 9.7046e+003 5.3125e+001 1.5147e+002
+#       -Range:  0-300
+
+V3O5
+       V3O5 +8.0000 H+  =  + 1.0000 VO++ + 2.0000 V+++ + 4.0000 H2O
+        log_k           13.4312
+	-delta_H	-218.857	kJ/mol	# Calculated enthalpy of reaction	V3O5
+#	Enthalpy of formation:	-1933.17 kJ/mol
+        -analytic -1.7652e+002 -2.1959e-002 1.6814e+004 5.6618e+001 2.8559e+002
+#       -Range:  0-200
+
+V4O7
+       V4O7 +10.0000 H+  =  + 2.0000 V+++ + 2.0000 VO++ + 5.0000 H2O
+        log_k           18.7946
+	-delta_H	-284.907	kJ/mol	# Calculated enthalpy of reaction	V4O7
+#	Enthalpy of formation:	-2639.56 kJ/mol
+        -analytic -2.2602e+002 -3.0261e-002 2.1667e+004 7.3214e+001 3.6800e+002
+#       -Range:  0-200
+
+Vaesite
+        NiS2 +1.0000 H2O  =  + 0.2500 H+ + 0.2500 SO4-- + 1.0000 Ni++ + 1.7500 HS-
+        log_k           -26.7622
+	-delta_H	110.443	kJ/mol	# Calculated enthalpy of reaction	Vaesite
+#	Enthalpy of formation:	-32.067 kcal/mol
+        -analytic 1.6172e+001 -2.2673e-002 -8.2514e+003 -3.4392e+000 -1.4013e+002
+#       -Range:  0-200
+
+Vivianite
+        Fe3(PO4)2:8H2O +2.0000 H+  =  + 2.0000 HPO4-- + 3.0000 Fe++ + 8.0000 H2O
+        log_k           -4.7237
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Vivianite
+#	Enthalpy of formation:	0 kcal/mol
+
+W
+       W +1.5000 O2 +1.0000 H2O  =  + 1.0000 WO4-- + 2.0000 H+
+        log_k           123.4334
+	-delta_H	-771.668	kJ/mol	# Calculated enthalpy of reaction	W
+#	Enthalpy of formation:	0 kJ/mol
+        -analytic -1.0433e+002 -6.9470e-002 4.0134e+004 4.5993e+001 6.2629e+002
+#       -Range:  0-300
+
+Wairakite
+        CaAl2Si4O10(OH)4 +8.0000 H+  =  + 1.0000 Ca++ + 2.0000 Al+++ + 4.0000 SiO2 + 6.0000 H2O
+        log_k           18.0762
+	-delta_H	-237.781	kJ/mol	# Calculated enthalpy of reaction	Wairakite
+#	Enthalpy of formation:	-1579.33 kcal/mol
+        -analytic -1.7914e+001 3.2944e-003 2.2782e+004 -9.0981e+000 -1.6934e+006
+#       -Range:  0-300
+
+Weeksite
+        K2(UO2)2(Si2O5)3:4H2O +6.0000 H+  =  + 2.0000 K+ + 2.0000 UO2++ + 6.0000 SiO2 + 7.0000 H2O
+        log_k           15.3750
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Weeksite
+#	Enthalpy of formation:	0 kcal/mol
+
+Whitlockite
+        Ca3(PO4)2 +2.0000 H+  =  + 2.0000 HPO4-- + 3.0000 Ca++
+        log_k           -4.2249
+	-delta_H	-116.645	kJ/mol	# Calculated enthalpy of reaction	Whitlockite
+#	Enthalpy of formation:	-4096.77 kJ/mol
+        -analytic -5.3543e+002 -1.8842e-001 1.7176e+004 2.1406e+002 2.6817e+002
+#       -Range:  0-300
+
+Wilkmanite
+        Ni3Se4 +1.0000 H2O  =  + 0.5000 O2 + 2.0000 H+ + 3.0000 Ni++ + 4.0000 Se--
+        log_k           -152.8793
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Wilkmanite
+#	Enthalpy of formation:	-60.285 kcal/mol
+        -analytic -1.9769e+002 -4.9968e-002 -2.8208e+004 6.2863e+001 -1.1322e+005
+#       -Range:  0-300
+
+Witherite
+        BaCO3 +1.0000 H+  =  + 1.0000 Ba++ + 1.0000 HCO3-
+        log_k           -2.9965
+	-delta_H	17.1628	kJ/mol	# Calculated enthalpy of reaction	Witherite
+#	Enthalpy of formation:	-297.5 kcal/mol
+        -analytic -1.2585e+002 -4.4315e-002 2.0227e+003 5.2239e+001 3.1600e+001
+#       -Range:  0-300
+
+Wollastonite
+        CaSiO3 +2.0000 H+  =  + 1.0000 Ca++ + 1.0000 H2O + 1.0000 SiO2
+        log_k           13.7605
+	-delta_H	-76.5756	kJ/mol	# Calculated enthalpy of reaction	Wollastonite
+#	Enthalpy of formation:	-389.59 kcal/mol
+        -analytic 3.0931e+001 6.7466e-003 5.1749e+003 -1.3209e+001 -3.4579e+005
+#       -Range:  0-300
+
+Wurtzite
+        ZnS +1.0000 H+  =  + 1.0000 HS- + 1.0000 Zn++
+        log_k           -9.1406
+	-delta_H	22.3426	kJ/mol	# Calculated enthalpy of reaction	Wurtzite
+#	Enthalpy of formation:	-45.85 kcal/mol
+        -analytic -1.5446e+002 -4.8874e-002 2.4551e+003 6.1278e+001 3.8355e+001
+#       -Range:  0-300
+
+Wustite
+        Fe.947O +2.0000 H+  =  + 0.1060 Fe+++ + 0.8410 Fe++ + 1.0000 H2O
+        log_k           12.4113
+	-delta_H	-102.417	kJ/mol	# Calculated enthalpy of reaction	Wustite
+#	Enthalpy of formation:	-266.265 kJ/mol
+        -analytic -7.6919e+001 -1.8433e-002 7.3823e+003 2.8312e+001 1.1522e+002
+#       -Range:  0-300
+
+Xonotlite
+        Ca6Si6O17(OH)2 +12.0000 H+  =  + 6.0000 Ca++ + 6.0000 SiO2 + 7.0000 H2O
+        log_k           91.8267
+	-delta_H	-495.457	kJ/mol	# Calculated enthalpy of reaction	Xonotlite
+#	Enthalpy of formation:	-2397.25 kcal/mol
+        -analytic 1.6080e+003 3.7309e-001 -2.2548e+004 -6.2716e+002 -3.8346e+002
+#       -Range:  0-200
+
+Y
+       Y +3.0000 H+ +0.7500 O2  =  + 1.0000 Y+++ + 1.5000 H2O
+        log_k           184.5689
+	-delta_H	-1134.7	kJ/mol	# Calculated enthalpy of reaction	Y
+#	Enthalpy of formation:	0 kJ/mol
+        -analytic -6.2641e+001 -2.8062e-002 5.9667e+004 2.2394e+001 9.3107e+002
+#       -Range:  0-300
+
+Yb
+       Yb +2.0000 H+ +0.5000 O2  =  + 1.0000 H2O + 1.0000 Yb++
+        log_k           137.1930
+	-delta_H	-810.303	kJ/mol	# Calculated enthalpy of reaction	Yb
+#	Enthalpy of formation:	0 kJ/mol
+        -analytic -7.4712e+001 -2.0993e-002 4.4129e+004 2.8341e+001 6.8862e+002
+#       -Range:  0-300
+
+Yb(OH)3
+       Yb(OH)3 +3.0000 H+  =  + 1.0000 Yb+++ + 3.0000 H2O
+        log_k           14.6852
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Yb(OH)3
+#	Enthalpy of formation:	0 kcal/mol
+
+Yb(OH)3(am)
+       Yb(OH)3 +3.0000 H+  =  + 1.0000 Yb+++ + 3.0000 H2O
+        log_k           18.9852
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Yb(OH)3(am)
+#	Enthalpy of formation:	0 kcal/mol
+
+Yb2(CO3)3
+       Yb2(CO3)3 +3.0000 H+  =  + 2.0000 Yb+++ + 3.0000 HCO3-
+        log_k           -2.3136
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Yb2(CO3)3
+#	Enthalpy of formation:	0 kcal/mol
+
+Yb2O3
+       Yb2O3 +6.0000 H+  =  + 2.0000 Yb+++ + 3.0000 H2O
+        log_k           47.8000
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Yb2O3
+#	Enthalpy of formation:	0 kcal/mol
+
+YbF3:.5H2O
+       YbF3:.5H2O  =  + 0.5000 H2O + 1.0000 Yb+++ + 3.0000 F-
+        log_k           -16.0000
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	YbF3:.5H2O
+#	Enthalpy of formation:	0 kcal/mol
+
+YbPO4:10H2O
+       YbPO4:10H2O +1.0000 H+  =  + 1.0000 HPO4-- + 1.0000 Yb+++ + 10.0000 H2O
+        log_k           -11.7782
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	YbPO4:10H2O
+#	Enthalpy of formation:	0 kcal/mol
+
+Zincite
+        ZnO +2.0000 H+  =  + 1.0000 H2O + 1.0000 Zn++
+        log_k           11.2087
+	-delta_H	-88.7638	kJ/mol	# Calculated enthalpy of reaction	Zincite
+#	Enthalpy of formation:	-350.46 kJ/mol
+        -analytic -8.6681e+001 -1.9324e-002 7.1034e+003 3.2256e+001 1.1087e+002
+#       -Range:  0-300
+
+Zircon
+        ZrSiO4 +2.0000 H+  =  + 1.0000 SiO2 + 1.0000 Zr(OH)2++
+        log_k           -15.4193
+	-delta_H	64.8635	kJ/mol	# Calculated enthalpy of reaction	Zircon
+#	Enthalpy of formation:	-2033.4 kJ/mol
+        -analytic 9.2639e+000 6.5416e-003 5.0759e+002 -8.4547e+000 -6.6155e+005
+#       -Range:  0-300
+
+Zn
+       Zn +2.0000 H+ +0.5000 O2  =  + 1.0000 H2O + 1.0000 Zn++
+        log_k           68.8035
+	-delta_H	-433.157	kJ/mol	# Calculated enthalpy of reaction	Zn
+#	Enthalpy of formation:	0 kJ/mol
+        -analytic -6.4131e+001 -2.0009e-002 2.3921e+004 2.3702e+001 3.7329e+002
+#       -Range:  0-300
+
+Zn(BO2)2
+       Zn(BO2)2 +2.0000 H+ +2.0000 H2O  =  + 1.0000 Zn++ + 2.0000 B(OH)3
+        log_k           8.3130
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Zn(BO2)2
+#	Enthalpy of formation:	0 kcal/mol
+
+Zn(ClO4)2:6H2O
+       Zn(ClO4)2:6H2O  =  + 1.0000 Zn++ + 2.0000 ClO4- + 6.0000 H2O
+        log_k           5.6474
+	-delta_H	6.31871	kJ/mol	# Calculated enthalpy of reaction	Zn(ClO4)2:6H2O
+#	Enthalpy of formation:	-2133.39 kJ/mol
+        -analytic -1.8191e+002 -9.1383e-003 7.4822e+003 6.6751e+001 1.2712e+002
+#       -Range:  0-200
+
+Zn(IO3)2
+       Zn(IO3)2  =  + 1.0000 Zn++ + 2.0000 IO3-
+        log_k           -5.3193
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Zn(IO3)2
+#	Enthalpy of formation:	0 kcal/mol
+
+Zn(NO3)2:6H2O
+       Zn(NO3)2:6H2O  =  + 1.0000 Zn++ + 2.0000 NO3- + 6.0000 H2O
+        log_k           3.4102
+	-delta_H	24.7577	kJ/mol	# Calculated enthalpy of reaction	Zn(NO3)2:6H2O
+#	Enthalpy of formation:	-2306.8 kJ/mol
+        -analytic -1.7152e+002 -1.6875e-002 5.6291e+003 6.5094e+001 9.5649e+001
+#       -Range:  0-200
+
+Zn(OH)2(beta)
+       Zn(OH)2 +2.0000 H+  =  + 1.0000 Zn++ + 2.0000 H2O
+        log_k           11.9341
+	-delta_H	-83.2111	kJ/mol	# Calculated enthalpy of reaction	Zn(OH)2(beta)
+#	Enthalpy of formation:	-641.851 kJ/mol
+        -analytic -7.7810e+001 -7.8548e-003 7.1994e+003 2.7455e+001 1.2228e+002
+#       -Range:  0-200
+
+Zn(OH)2(epsilon)
+       Zn(OH)2 +2.0000 H+  =  + 1.0000 Zn++ + 2.0000 H2O
+        log_k           11.6625
+	-delta_H	-81.7811	kJ/mol	# Calculated enthalpy of reaction	Zn(OH)2(epsilon)
+#	Enthalpy of formation:	-643.281 kJ/mol
+        -analytic -7.7938e+001 -7.8767e-003 7.1282e+003 2.7496e+001 1.2107e+002
+#       -Range:  0-200
+
+Zn(OH)2(gamma)
+       Zn(OH)2 +2.0000 H+  =  + 1.0000 Zn++ + 2.0000 H2O
+        log_k           11.8832
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Zn(OH)2(gamma)
+#	Enthalpy of formation:	0 kcal/mol
+
+Zn2(OH)3Cl
+       Zn2(OH)3Cl +3.0000 H+  =  + 1.0000 Cl- + 2.0000 Zn++ + 3.0000 H2O
+        log_k           15.2921
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Zn2(OH)3Cl
+#	Enthalpy of formation:	0 kcal/mol
+
+Zn2SO4(OH)2
+       Zn2SO4(OH)2 +2.0000 H+  =  + 1.0000 SO4-- + 2.0000 H2O + 2.0000 Zn++
+        log_k           7.5816
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Zn2SO4(OH)2
+#	Enthalpy of formation:	0 kcal/mol
+
+Zn2SiO4
+       Zn2SiO4 +4.0000 H+  =  + 1.0000 SiO2 + 2.0000 H2O + 2.0000 Zn++
+        log_k           13.8695
+	-delta_H	-119.399	kJ/mol	# Calculated enthalpy of reaction	Zn2SiO4
+#	Enthalpy of formation:	-1636.75 kJ/mol
+        -analytic 2.0970e+002 5.3663e-002 -1.2724e+002 -8.5445e+001 -2.2336e+000
+#       -Range:  0-200
+
+Zn2TiO4
+       Zn2TiO4 +4.0000 H+  =  + 1.0000 Ti(OH)4 + 2.0000 Zn++
+        log_k           12.3273
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Zn2TiO4
+#	Enthalpy of formation:	-1647.85 kJ/mol
+
+Zn3(AsO4)2
+       Zn3(AsO4)2 +4.0000 H+  =  + 2.0000 H2AsO4- + 3.0000 Zn++
+        log_k           9.3122
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Zn3(AsO4)2
+#	Enthalpy of formation:	0 kcal/mol
+
+Zn3O(SO4)2
+       Zn3O(SO4)2 +2.0000 H+  =  + 1.0000 H2O + 2.0000 SO4-- + 3.0000 Zn++
+        log_k           19.1188
+	-delta_H	-258.253	kJ/mol	# Calculated enthalpy of reaction	Zn3O(SO4)2
+#	Enthalpy of formation:	-2306.95 kJ/mol
+        -analytic -3.9661e+001 -4.3860e-002 1.1301e+004 1.3709e+001 1.9193e+002
+#       -Range:  0-200
+
+Zn5(NO3)2(OH)8
+       Zn5(NO3)2(OH)8 +8.0000 H+  =  + 2.0000 NO3- + 5.0000 Zn++ + 8.0000 H2O
+        log_k           42.6674
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Zn5(NO3)2(OH)8
+#	Enthalpy of formation:	0 kcal/mol
+
+ZnBr2
+       ZnBr2  =  + 1.0000 Zn++ + 2.0000 Br-
+        log_k           7.5787
+	-delta_H	-67.7622	kJ/mol	# Calculated enthalpy of reaction	ZnBr2
+#	Enthalpy of formation:	-328.63 kJ/mol
+        -analytic 6.5789e-002 -2.1477e-002 1.9840e+003 2.9302e+000 3.3691e+001
+#       -Range:  0-200
+
+ZnBr2:2H2O
+       ZnBr2:2H2O  =  + 1.0000 Zn++ + 2.0000 Br- + 2.0000 H2O
+        log_k           5.2999
+	-delta_H	-30.9268	kJ/mol	# Calculated enthalpy of reaction	ZnBr2:2H2O
+#	Enthalpy of formation:	-937.142 kJ/mol
+        -analytic -4.9260e+001 -2.1682e-002 2.4325e+003 2.1360e+001 4.1324e+001
+#       -Range:  0-200
+
+ZnCO3:H2O
+       ZnCO3:H2O +1.0000 H+  =  + 1.0000 H2O + 1.0000 HCO3- + 1.0000 Zn++
+        log_k           0.1398
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	ZnCO3:H2O
+#	Enthalpy of formation:	0 kcal/mol
+
+ZnCl2
+       ZnCl2  =  + 1.0000 Zn++ + 2.0000 Cl-
+        log_k           7.0880
+	-delta_H	-72.4548	kJ/mol	# Calculated enthalpy of reaction	ZnCl2
+#	Enthalpy of formation:	-415.09 kJ/mol
+        -analytic -1.6157e+001 -2.5405e-002 2.6505e+003 8.8584e+000 4.5015e+001
+#       -Range:  0-200
+
+ZnCl2(NH3)2
+       ZnCl2(NH3)2  =  + 1.0000 Zn++ + 2.0000 Cl- + 2.0000 NH3
+        log_k           -6.9956
+	-delta_H	27.2083	kJ/mol	# Calculated enthalpy of reaction	ZnCl2(NH3)2
+#	Enthalpy of formation:	-677.427 kJ/mol
+        -analytic -5.9409e+001 -2.2698e-002 -2.9178e+002 2.4308e+001 -4.9341e+000
+#       -Range:  0-200
+
+ZnCl2(NH3)4
+       ZnCl2(NH3)4  =  + 1.0000 Zn++ + 2.0000 Cl- + 4.0000 NH3
+        log_k           -6.6955
+	-delta_H	56.2004	kJ/mol	# Calculated enthalpy of reaction	ZnCl2(NH3)4
+#	Enthalpy of formation:	-869.093 kJ/mol
+        -analytic -9.9769e+001 -1.9793e-002 4.2916e+002 3.9412e+001 7.3223e+000
+#       -Range:  0-200
+
+ZnCl2(NH3)6
+       ZnCl2(NH3)6  =  + 1.0000 Zn++ + 2.0000 Cl- + 6.0000 NH3
+        log_k           -4.7311
+	-delta_H	77.4225	kJ/mol	# Calculated enthalpy of reaction	ZnCl2(NH3)6
+#	Enthalpy of formation:	-1052.99 kJ/mol
+        -analytic -1.3984e+002 -1.6896e-002 1.5559e+003 5.4524e+001 2.6470e+001
+#       -Range:  0-200
+
+ZnCr2O4
+       ZnCr2O4 +8.0000 H+  =  + 1.0000 Zn++ + 2.0000 Cr+++ + 4.0000 H2O
+        log_k           7.9161
+	-delta_H	-221.953	kJ/mol	# Calculated enthalpy of reaction	ZnCr2O4
+#	Enthalpy of formation:	-370.88 kcal/mol
+        -analytic -1.7603e+002 -1.0217e-002 1.7414e+004 5.1966e+001 2.9577e+002
+#       -Range:  0-200
+
+ZnF2
+       ZnF2  =  + 1.0000 Zn++ + 2.0000 F-
+        log_k           -0.4418
+	-delta_H	-59.8746	kJ/mol	# Calculated enthalpy of reaction	ZnF2
+#	Enthalpy of formation:	-764.206 kJ/mol
+        -analytic -2.6085e+002 -8.4594e-002 9.0240e+003 1.0318e+002 1.4089e+002
+#       -Range:  0-300
+
+ZnI2
+       ZnI2  =  + 1.0000 Zn++ + 2.0000 I-
+        log_k           7.3885
+	-delta_H	-59.2332	kJ/mol	# Calculated enthalpy of reaction	ZnI2
+#	Enthalpy of formation:	-207.957 kJ/mol
+        -analytic -1.6472e+001 -2.5573e-002 2.0796e+003 9.9013e+000 3.5320e+001
+#       -Range:  0-200
+
+ZnSO4
+       ZnSO4  =  + 1.0000 SO4-- + 1.0000 Zn++
+        log_k           3.5452
+	-delta_H	-80.132	kJ/mol	# Calculated enthalpy of reaction	ZnSO4
+#	Enthalpy of formation:	-982.855 kJ/mol
+        -analytic 6.9905e+000 -1.8046e-002 2.2566e+003 -2.2819e+000 3.8318e+001
+#       -Range:  0-200
+
+ZnSO4:6H2O
+       ZnSO4:6H2O  =  + 1.0000 SO4-- + 1.0000 Zn++ + 6.0000 H2O
+        log_k           -1.6846
+	-delta_H	-0.412008	kJ/mol	# Calculated enthalpy of reaction	ZnSO4:6H2O
+#	Enthalpy of formation:	-2777.61 kJ/mol
+        -analytic -1.4506e+002 -1.8736e-002 5.2179e+003 5.3121e+001 8.8657e+001
+#       -Range:  0-200
+
+ZnSO4:7H2O
+       ZnSO4:7H2O  =  + 1.0000 SO4-- + 1.0000 Zn++ + 7.0000 H2O
+        log_k           -1.8683
+	-delta_H	14.0417	kJ/mol	# Calculated enthalpy of reaction	ZnSO4:7H2O
+#	Enthalpy of formation:	-3077.9 kJ/mol
+        -analytic -1.6943e+002 -1.8833e-002 5.6484e+003 6.2326e+001 9.5975e+001
+#       -Range:  0-200
+
+ZnSO4:H2O
+       ZnSO4:H2O  =  + 1.0000 H2O + 1.0000 SO4-- + 1.0000 Zn++
+        log_k           -0.5383
+	-delta_H	-44.2824	kJ/mol	# Calculated enthalpy of reaction	ZnSO4:H2O
+#	Enthalpy of formation:	-1304.54 kJ/mol
+        -analytic -1.7908e+001 -1.8228e-002 1.5811e+003 7.0677e+000 2.6856e+001
+#       -Range:  0-200
+
+ZnSeO3:H2O
+       ZnSeO3:H2O  =  + 1.0000 H2O + 1.0000 SeO3-- + 1.0000 Zn++
+        log_k           -6.7408
+	-delta_H	-17.9056	kJ/mol	# Calculated enthalpy of reaction	ZnSeO3:H2O
+#	Enthalpy of formation:	-930.511 kJ/mol
+        -analytic -1.8569e+001 -1.9929e-002 6.4377e+001 7.0892e+000 1.0996e+000
+#       -Range:  0-200
+
+Zoisite
+        Ca2Al3(SiO4)3OH +13.0000 H+  =  + 2.0000 Ca++ + 3.0000 Al+++ + 3.0000 SiO2 + 7.0000 H2O
+        log_k           43.3017
+	-delta_H	-458.131	kJ/mol	# Calculated enthalpy of reaction	Zoisite
+#	Enthalpy of formation:	-1643.69 kcal/mol
+        -analytic 2.5321e+000 -3.5886e-002 1.9902e+004 -6.2443e+000 3.1055e+002
+#       -Range:  0-300
+
+Zr
+       Zr +2.0000 H+ +1.0000 O2  =  + 1.0000 Zr(OH)2++
+        log_k           177.6471
+	-delta_H	-1078.71	kJ/mol	# Calculated enthalpy of reaction	Zr
+#	Enthalpy of formation:	0 kJ/mol
+        -analytic -2.8360e+001 -1.5214e-002 5.8045e+004 7.8012e+000 -3.0657e+005
+#       -Range:  0-300
+
+ZrB2
+       ZrB2 +3.0000 H+ +2.0000 H2O +0.5000 O2  =  + 1.0000 B(OH)3 + 1.0000 BH4- + 1.0000 Zr++++
+        log_k           103.4666
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	ZrB2
+#	Enthalpy of formation:	-326.628 kJ/mol
+
+ZrC
+       ZrC +3.0000 H+ +2.0000 O2  =  + 1.0000 H2O + 1.0000 HCO3- + 1.0000 Zr++++
+        log_k           207.0906
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	ZrC
+#	Enthalpy of formation:	-203.008 kJ/mol
+
+ZrCl
+       ZrCl +3.0000 H+ +0.7500 O2  =  + 1.0000 Cl- + 1.0000 Zr++++ + 1.5000 H2O
+        log_k           130.9450
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	ZrCl
+#	Enthalpy of formation:	-303.211 kJ/mol
+
+ZrCl2
+       ZrCl2 +2.0000 H+ +0.5000 O2  =  + 1.0000 H2O + 1.0000 Zr++++ + 2.0000 Cl-
+        log_k           96.3205
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	ZrCl2
+#	Enthalpy of formation:	-531.021 kJ/mol
+
+ZrCl3
+       ZrCl3 +1.0000 H+ +0.2500 O2  =  + 0.5000 H2O + 1.0000 Zr++++ + 3.0000 Cl-
+        log_k           62.4492
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	ZrCl3
+#	Enthalpy of formation:	-754.997 kJ/mol
+
+ZrCl4
+       ZrCl4  =  + 1.0000 Zr++++ + 4.0000 Cl-
+        log_k           27.9824
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	ZrCl4
+#	Enthalpy of formation:	-980.762 kJ/mol
+
+ZrF4(beta)
+       ZrF4  =  + 1.0000 Zr++++ + 4.0000 F-
+        log_k           -27.7564
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	ZrF4(beta)
+#	Enthalpy of formation:	-1911.26 kJ/mol
+
+ZrH2
+       ZrH2 +4.0000 H+ +1.5000 O2  =  + 1.0000 Zr++++ + 3.0000 H2O
+        log_k           198.3224
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	ZrH2
+#	Enthalpy of formation:	-168.946 kJ/mol
+
+ZrN
+       ZrN +4.0000 H+ +0.2500 O2  =  + 0.5000 H2O + 1.0000 NH3 + 1.0000 Zr++++
+        log_k           59.1271
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	ZrN
+#	Enthalpy of formation:	-365 kJ/mol
+
+O-phthalic_acid
+       H2O_phthalate =  + 1.0000 O_phthalate-2 + 2.0000 H+
+        log_k           -9.7755
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	O-phthalic_acid
+#	Enthalpy of formation:	-186.88 kJ/mol
+        -analytic 7.3450e+001 1.9477e-002 -3.6511e+003 -3.1035e+001 -6.2027e+001
+#       -Range:  0-200
+Br2(l)
+       Br2 +1.0000 H2O  =  + 0.5000 O2 + 2.0000 Br- + 2.0000 H+
+        log_k           -6.5419
+	-delta_H	36.7648	kJ/mol	# Calculated enthalpy of reaction	Br2(l)
+#	Enthalpy of formation:	0 kJ/mol
+        -analytic -1.5875e+002 -5.8039e-002 1.5583e+003 6.6381e+001 2.4362e+001
+#       -Range:  0-300
+
+Hg(l)
+       Hg +2.0000 H+ +0.5000 O2  =  + 1.0000 H2O + 1.0000 Hg++
+        log_k           14.1505
+	-delta_H	-109.608	kJ/mol	# Calculated enthalpy of reaction	Hg(l)
+#	Enthalpy of formation:	0 kcal/mol
+        -analytic -6.6462e+001 -1.8504e-002 7.3141e+003 2.4888e+001 1.1415e+002
+#       -Range:  0-300
+
+Ag(g)
+        Ag +1.0000 H+ +0.2500 O2  =  + 0.5000 H2O + 1.0000 Ag+ 
+        log_k           51.0924
+	-delta_H	-319.035	kJ/mol	# Calculated enthalpy of reaction	Ag(g)
+#	Enthalpy of formation:	284.9 kJ/mol
+        -analytic -5.8006e+000 1.7178e-003 1.6809e+004 0.0000e+000 0.0000e+000
+#       -Range:  0-200
+
+Al(g)
+        Al +3.0000 H+ +0.7500 O2  =  + 1.0000 Al+++ + 1.5000 H2O 
+        log_k           200.6258
+	-delta_H	-1288.06	kJ/mol	# Calculated enthalpy of reaction	Al(g)
+#	Enthalpy of formation:	330 kJ/mol
+        -analytic 9.6402e+000 -6.9301e-003 6.5270e+004 -1.0461e+001 1.1084e+003
+#       -Range:  0-200
+
+Am(g)
+        Am +3.0000 H+ +0.7500 O2  =  + 1.0000 Am+++ + 1.5000 H2O 
+        log_k           211.7865
+	-delta_H	-1320.16	kJ/mol	# Calculated enthalpy of reaction	Am(g)
+#	Enthalpy of formation:	283.8 kJ/mol
+        -analytic -1.4236e+001 -8.7560e-003 6.8166e+004 0.0000e+000 0.0000e+000
+#       -Range:  0-300
+
+AmF3(g)
+        AmF3  =  + 1.0000 Am+++ + 3.0000 F-     
+        log_k           49.8631
+	-delta_H	-455.843	kJ/mol	# Calculated enthalpy of reaction	AmF3(g)
+#	Enthalpy of formation:	-1166.9 kJ/mol
+        -analytic -4.7209e+001 -3.6440e-002 2.2278e+004 1.3418e+001 3.7833e+002
+#       -Range:  0-200
+
+Ar(g)
+        Ar  =  + 1.0000 Ar       
+        log_k           -2.8587
+	-delta_H	-12.0081	kJ/mol	# Calculated enthalpy of reaction	Ar(g)
+#	Enthalpy of formation:	0 kcal/mol
+        -analytic -7.4387e+000 7.8991e-003 0.0000e+000 0.0000e+000 1.9830e+005
+#       -Range:  0-300
+
+B(g)
+        B +1.5000 H2O +0.7500 O2  =  + 1.0000 B(OH)3   
+        log_k           200.8430
+	-delta_H	-1201.68	kJ/mol	# Calculated enthalpy of reaction	B(g)
+#	Enthalpy of formation:	565 kJ/mol
+        -analytic 1.0834e+002 1.0606e-002 5.8150e+004 -4.2720e+001 9.8743e+002
+#       -Range:  0-200
+
+BF3(g)
+        BF3 +3.0000 H2O  =  + 1.0000 B(OH)3 + 3.0000 F- + 3.0000 H+ 
+        log_k           -2.9664
+	-delta_H	-87.0627	kJ/mol	# Calculated enthalpy of reaction	BF3(g)
+#	Enthalpy of formation:	-1136 kJ/mol
+        -analytic 5.2848e+001 -2.4617e-002 -1.8159e+002 -1.9350e+001 -3.1018e+000
+#       -Range:  0-200
+
+Be(g)
+        Be +2.0000 H+ +0.5000 O2  =  + 1.0000 Be++ + 1.0000 H2O 
+        log_k           361.9343
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Be(g)
+#	Enthalpy of formation:	0 kcal/mol
+
+Br2(g)
+        Br2 +1.0000 H2O  =  + 0.5000 O2 + 2.0000 Br- + 2.0000 H+ 
+        log_k           -5.9979
+	-delta_H	5.85481	kJ/mol	# Calculated enthalpy of reaction	Br2(g)
+#	Enthalpy of formation:	30.91 kJ/mol
+        -analytic -3.2403e+000 -1.7609e-002 -1.4941e+003 3.0300e+000 -2.5370e+001
+#       -Range:  0-200
+
+C(g)
+        C +1.0000 H2O +1.0000 O2  =  + 1.0000 H+ + 1.0000 HCO3- 
+        log_k           181.7723
+	-delta_H	-1108.64	kJ/mol	# Calculated enthalpy of reaction	C(g)
+#	Enthalpy of formation:	716.68 kJ/mol
+        -analytic 1.0485e+002 1.7907e-003 5.2768e+004 -4.0661e+001 8.9605e+002
+#       -Range:  0-200
+
+C2H4(g)
+        C2H4  =  + 1.0000  C2H4
+        log_k           -2.3236
+	-delta_H	-16.4431	kJ/mol	# Calculated enthalpy of reaction	Ethylene(g)
+#	Enthalpy of formation:	12.5 kcal/mol
+        -analytic -7.5368e+000 8.4676e-003 0.0000e+000 0.0000e+000 2.3971e+005
+#       -Range:  0-300
+
+CH4(g)
+        CH4  =  + 1.0000 CH4 
+        log_k           -2.8502
+	-delta_H	-13.0959	kJ/mol	# Calculated enthalpy of reaction	CH4(g)
+#	Enthalpy of formation:	-17.88 kcal/mol
+        -analytic -2.4027e+001 4.7146e-003 3.7227e+002 6.4264e+000 2.3362e+005
+#       -Range:  0-300
+
+CO(g)
+#        CO +1.0000 H2O +0.5000 O2  =  + 1.0000 H+ + 1.0000 HCO3- 
+#        log_k           38.6934
+#        -analytic -6.1217e+001 -3.1388e-002 1.5283e+004 2.3433e+001 2.3850e+002
+#       -Range:  0-300
+	CO = CO
+	log_k	-3.0068
+	-delta_H	-10.4349	kJ/mol	# Calculated enthalpy of reaction	CO(g)
+#	Enthalpy of formation:	-26.416 kcal/mol
+	-analytic   -8.0849e+000    9.2114e-003    0.0000e+000    0.0000e+000    2.0813e+005
+#       -Range:  0-300
+
+CO2(g)
+        CO2 +1.0000 H2O  =  + 1.0000 H+ + 1.0000 HCO3-   
+        log_k           -7.8136
+	-delta_H	-10.5855	kJ/mol	# Calculated enthalpy of reaction	CO2(g)
+#	Enthalpy of formation:	-94.051 kcal/mol
+        -analytic -8.5938e+001 -3.0431e-002 2.0702e+003 3.2427e+001 3.2328e+001
+#       -Range:  0-300
+
+Ca(g)
+        Ca +2.0000 H+ +0.5000 O2  =  + 1.0000 Ca++ + 1.0000 H2O 
+        log_k           165.0778
+	-delta_H	-1000.65	kJ/mol	# Calculated enthalpy of reaction	Ca(g)
+#	Enthalpy of formation:	177.8 kJ/mol
+        -analytic -7.3029e+000 -4.8208e-003 5.1822e+004 0.0000e+000 0.0000e+000
+#       -Range:  0-200
+
+Cd(g)
+        Cd +2.0000 H+ +0.5000 O2  =  + 1.0000 Cd++ + 1.0000 H2O 
+        log_k           70.1363
+	-delta_H	-467.469	kJ/mol	# Calculated enthalpy of reaction	Cd(g)
+#	Enthalpy of formation:	111.8 kJ/mol
+        -analytic -9.8665e+000 -3.0921e-003 2.4126e+004 0.0000e+000 0.0000e+000
+#       -Range:  0-200
+
+Cl2(g)
+        Cl2 +1.0000 H2O  =  + 0.5000 O2 + 2.0000 Cl- + 2.0000 H+ 
+        log_k           3.0004
+	-delta_H	-54.3878	kJ/mol	# Calculated enthalpy of reaction	Cl2(g)
+#	Enthalpy of formation:	0 kJ/mol
+        -analytic -1.9456e+001 -2.1491e-002 2.0652e+003 8.8629e+000 3.5076e+001
+#       -Range:  0-200
+
+Cs(g)
+        Cs +1.0000 H+ +0.2500 O2  =  + 0.5000 H2O + 1.0000 Cs+ 
+        log_k           81.2805
+	-delta_H	-474.413	kJ/mol	# Calculated enthalpy of reaction	Cs(g)
+#	Enthalpy of formation:	76.5 kJ/mol
+        -analytic 4.1676e+001 9.1952e-003 2.3401e+004 -1.6824e+001 3.9736e+002
+#       -Range:  0-200
+
+Cu(g)
+        Cu +2.0000 H+ +0.5000 O2  =  + 1.0000 Cu++ + 1.0000 H2O 
+        log_k           83.6618
+	-delta_H	-551.483	kJ/mol	# Calculated enthalpy of reaction	Cu(g)
+#	Enthalpy of formation:	337.4 kJ/mol
+        -analytic -1.1249e+001 -2.7585e-003 2.8541e+004 0.0000e+000 0.0000e+000
+#       -Range:  0-200
+
+F2(g)
+        F2 +1.0000 H2O  =  + 0.5000 O2 + 2.0000 F- + 2.0000 H+ 
+        log_k           55.7197
+	-delta_H	-390.924	kJ/mol	# Calculated enthalpy of reaction	F2(g)
+#	Enthalpy of formation:	0 kJ/mol
+        -analytic -3.2664e+001 -2.1035e-002 1.9974e+004 1.1174e+001 3.3920e+002
+#       -Range:  0-200
+
+H2(g)
+#        H2 +0.5000 O2  =  + 1.0000 H2O     
+#        log_k           43.0016
+#        -analytic -1.1609e+001 -3.7580e-003 1.5068e+004 2.4198e+000 -7.0997e+004
+#       -Range:  0-300
+	H2 = H2
+	log_k	-3.1050
+	-delta_H	-4.184	kJ/mol	# Calculated enthalpy of reaction	H2(g)
+#	Enthalpy of formation:	0 kcal/mol
+	-analytic   -9.3114e+000    4.6473e-003   -4.9335e+001    1.4341e+000    1.2815e+005
+#	-Range:	0-300
+
+H2O(g)
+        H2O  =  + 1.0000 H2O       
+        log_k           1.5854
+	-delta_H	-43.4383	kJ/mol	# Calculated enthalpy of reaction	H2O(g)
+#	Enthalpy of formation:	-57.935 kcal/mol
+        -analytic -1.4782e+001 1.0752e-003 2.7519e+003 2.7548e+000 4.2945e+001
+#       -Range:  0-300
+
+H2S(g)
+        H2S  =  + 1.0000 H+ + 1.0000 HS-     
+        log_k           -7.9759
+	-delta_H	4.5229	kJ/mol	# Calculated enthalpy of reaction	H2S(g)
+#	Enthalpy of formation:	-4.931 kcal/mol
+        -analytic -9.7354e+001 -3.1576e-002 1.8285e+003 3.7440e+001 2.8560e+001
+#       -Range:  0-300
+
+HBr(g)
+        HBr  =  + 1.0000 Br- + 1.0000 H+     
+        log_k           8.8815
+	-delta_H	-85.2134	kJ/mol	# Calculated enthalpy of reaction	HBr(g)
+#	Enthalpy of formation:	-36.29 kJ/mol
+        -analytic 8.1303e+000 -6.6641e-003 3.3951e+003 -3.4973e+000 5.7651e+001
+#       -Range:  0-200
+
+HCl(g)
+        HCl  =  + 1.0000 Cl- + 1.0000 H+     
+        log_k           6.3055
+	-delta_H	-74.7697	kJ/mol	# Calculated enthalpy of reaction	HCl(g)
+#	Enthalpy of formation:	-92.31 kJ/mol
+        -analytic -2.8144e-001 -8.6776e-003 3.0668e+003 -4.5105e-001 5.2078e+001
+#       -Range:  0-200
+
+HF(g)
+        HF  =  + 1.0000 F- + 1.0000 H+     
+        log_k           1.1126
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Hf(g)
+#	Enthalpy of formation:	619.234 kJ/mol
+        -analytic -8.5783e+000 -8.8440e-003 2.6279e+003 1.4180e+000 4.4628e+001
+#       -Range:  0-200
+
+HI(g)
+        HI  =  + 1.0000 H+ + 1.0000 I-     
+        log_k           9.3944
+	-delta_H	-83.4024	kJ/mol	# Calculated enthalpy of reaction	HI(g)
+#	Enthalpy of formation:	26.5 kJ/mol
+        -analytic 5.8250e-003 -8.7146e-003 3.5728e+003 0.0000e+000 0.0000e+000
+#       -Range:  0-200
+
+He(g)
+        He  =  + 1.0000 He       
+        log_k           -3.4143
+	-delta_H	-0.6276	kJ/mol	# Calculated enthalpy of reaction	He(g)
+#	Enthalpy of formation:	0 kcal/mol
+        -analytic -1.3402e+001 4.6358e-003 1.8295e+002 2.8070e+000 9.3373e+004
+#       -Range:  0-300
+
+Hf(g)
+        Hf +4.0000 H+ +1.0000 O2  =  + 1.0000 Hf++++ + 2.0000 H2O 
+        log_k           290.9782
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Hf(g)
+#	Enthalpy of formation:	0 kJ/mol
+
+Hg(g)
+        Hg +2.0000 H+ +0.5000 O2  =  + 1.0000 H2O + 1.0000 Hg++ 
+        log_k           19.7290
+	-delta_H	-170.988	kJ/mol	# Calculated enthalpy of reaction	Hg(g)
+#	Enthalpy of formation:	61.38 kJ/mol
+        -analytic -1.6232e+001 -3.2863e-003 8.9831e+003 2.7505e+000 1.5255e+002
+#       -Range:  0-200
+
+I2(g)
+        I2 +1.0000 H2O  =  + 0.5000 O2 + 2.0000 H+ + 2.0000 I- 
+        log_k           -21.4231
+	-delta_H	103.547	kJ/mol	# Calculated enthalpy of reaction	I2(g)
+#	Enthalpy of formation:	62.42 kJ/mol
+        -analytic -2.0271e+001 -2.1890e-002 -6.0267e+003 1.0339e+001 -1.0233e+002
+#       -Range:  0-200
+
+K(g)
+        K +1.0000 H+ +0.2500 O2  =  + 0.5000 H2O + 1.0000 K+ 
+        log_k           81.5815
+	-delta_H	-481.055	kJ/mol	# Calculated enthalpy of reaction	K(g)
+#	Enthalpy of formation:	89 kJ/mol
+        -analytic 1.0278e+001 3.0700e-003 2.4729e+004 -5.0763e+000 4.1994e+002
+#       -Range:  0-200
+
+Kr(g)
+        Kr  =  + 1.0000 Kr       
+        log_k           -2.6051
+	-delta_H	-15.2716	kJ/mol	# Calculated enthalpy of reaction	Kr(g)
+#	Enthalpy of formation:	0 kcal/mol
+        -analytic -2.1251e+001 4.8308e-003 4.2971e+002 5.3591e+000 2.2304e+005
+#       -Range:  0-300
+
+Li(g)
+        Li +1.0000 H+ +0.2500 O2  =  + 0.5000 H2O + 1.0000 Li+ 
+        log_k           94.9423
+	-delta_H	-577.639	kJ/mol	# Calculated enthalpy of reaction	Li(g)
+#	Enthalpy of formation:	159.3 kJ/mol
+        -analytic -2.5692e+001 -1.4385e-003 3.0936e+004 6.9899e+000 5.2535e+002
+#       -Range:  0-200
+
+Mg(g)
+        Mg +2.0000 H+ +0.5000 O2  =  + 1.0000 H2O + 1.0000 Mg++ 
+        log_k           142.2494
+	-delta_H	-892.831	kJ/mol	# Calculated enthalpy of reaction	Mg(g)
+#	Enthalpy of formation:	147.1 kJ/mol
+        -analytic -1.3470e+000 -7.7402e-004 4.5992e+004 -4.2207e+000 7.8101e+002
+#       -Range:  0-200
+
+N2(g)
+#        N2 +3.0000 H2O  =  + 1.5000 O2 + 2.0000 NH3   
+#        log_k           -119.6473
+#        -analytic 2.4168e+001 1.6489e-002 -3.6869e+004 -1.1181e+001 2.3178e+005
+#       -Range:  0-300
+	N2 = N2
+	log_k 		-3.1864 
+	-delta_H	-10.4391	kJ/mol	# Calculated enthalpy of reaction	N2(g)
+#	Enthalpy of formation:	0 kcal/mol
+        -analytic -7.6452e+000    7.9606e-003    0.0000e+000    0.0000e+000    1.8604e+005
+#       -Range:  0-300
+NH3(g)
+        NH3  =  + 1.0000 NH3       
+        log_k           1.7966
+	-delta_H	-35.2251	kJ/mol	# Calculated enthalpy of reaction	NH3(g)
+#	Enthalpy of formation:	-11.021 kcal/mol
+        -analytic -1.8758e+001 3.3670e-004 2.5113e+003 4.8619e+000 3.9192e+001
+#       -Range:  0-300
+
+NO(g)
+        NO +0.5000 H2O +0.2500 O2  =  + 1.0000 H+ + 1.0000 NO2- 
+        log_k           0.7554
+	-delta_H	-48.8884	kJ/mol	# Calculated enthalpy of reaction	NO(g)
+#	Enthalpy of formation:	90.241 kJ/mol
+        -analytic 8.2147e+000 -1.2708e-001 -6.0593e+003 2.0504e+001 -9.4551e+001
+#       -Range:  0-300
+
+NO2(g)
+        NO2 +0.5000 H2O +0.2500 O2  =  + 1.0000 H+ + 1.0000 NO3- 
+        log_k           8.3673
+	-delta_H	-94.0124	kJ/mol	# Calculated enthalpy of reaction	NO2(g)
+#	Enthalpy of formation:	33.154 kJ/mol
+        -analytic 9.4389e+001 -2.7511e-001 -1.6783e+004 2.1127e+001 -2.6191e+002
+#       -Range:  0-300
+
+Na(g)
+        Na +1.0000 H+ +0.2500 O2  =  + 0.5000 H2O + 1.0000 Na+ 
+        log_k           80.8640
+	-delta_H	-487.685	kJ/mol	# Calculated enthalpy of reaction	Na(g)
+#	Enthalpy of formation:	107.5 kJ/mol
+        -analytic -6.0156e+000 2.4712e-003 2.5682e+004 0.0000e+000 0.0000e+000
+#       -Range:  0-200
+
+Ne(g)
+        Ne  =  + 1.0000 Ne       
+        log_k           -3.3462
+	-delta_H	-3.64008	kJ/mol	# Calculated enthalpy of reaction	Ne(g)
+#	Enthalpy of formation:	0 kcal/mol
+        -analytic -6.5169e+000 6.3991e-003 0.0000e+000 0.0000e+000 1.1271e+005
+#       -Range:  0-300
+
+O2(g)
+        O2  =  + 1.0000 O2       
+        log_k           -2.8983
+	-delta_H	-12.1336	kJ/mol	# Calculated enthalpy of reaction	O2(g)
+#	Enthalpy of formation:	0 kcal/mol
+        -analytic -7.5001e+000 7.8981e-003 0.0000e+000 0.0000e+000 2.0027e+005
+#       -Range:  0-300
+
+Pb(g)
+        Pb +2.0000 H+ +0.5000 O2  =  + 1.0000 H2O + 1.0000 Pb++ 
+        log_k           75.6090
+	-delta_H	-474.051	kJ/mol	# Calculated enthalpy of reaction	Pb(g)
+#	Enthalpy of formation:	195.2 kJ/mol
+        -analytic 2.5752e+001 2.1307e-003 2.3397e+004 -1.1825e+001 3.9730e+002
+#       -Range:  0-200
+
+Rb(g)
+        Rb +1.0000 H+ +0.2500 O2  =  + 0.5000 H2O + 1.0000 Rb+ 
+        log_k           80.4976
+	-delta_H	-471.909	kJ/mol	# Calculated enthalpy of reaction	Rb(g)
+#	Enthalpy of formation:	80.9 kJ/mol
+        -analytic 2.6839e+001 5.9775e-003 2.3720e+004 -1.1189e+001 4.0279e+002
+#       -Range:  0-200
+
+Rn(g)
+        Rn  =  + 1.0000 Rn       
+        log_k           -2.0451
+	-delta_H	-20.92	kJ/mol	# Calculated enthalpy of reaction	Rn(g)
+#	Enthalpy of formation:	0 kcal/mol
+        -analytic -3.0258e+001 4.9893e-003 1.4118e+002 8.8798e+000 3.8095e+005
+#       -Range:  0-300
+
+RuCl3(g)
+        RuCl3  =  + 1.0000 Ru+++ + 3.0000 Cl-     
+        log_k           41.5503
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	RuCl3(g)
+#	Enthalpy of formation:	16.84 kJ/mol
+
+RuO3(g)
+        RuO3 +1.0000 H2O  =  + 1.0000 RuO4-- + 2.0000 H+   
+        log_k           2.3859
+	-delta_H	-100.369	kJ/mol	# Calculated enthalpy of reaction	RuO3(g)
+#	Enthalpy of formation:	-70.868 kJ/mol
+        -analytic 1.1106e+002 1.7191e-002 6.8526e+002 -4.6922e+001 1.1598e+001
+#       -Range:  0-200
+
+S2(g)
+        S2 +2.0000 H2O  =  + 0.5000 SO4-- + 1.5000 HS- + 2.5000 H+ 
+        log_k           -7.1449
+	-delta_H	-35.656	kJ/mol	# Calculated enthalpy of reaction	S2(g)
+#	Enthalpy of formation:	30.681 kcal/mol
+        -analytic -1.8815e+002 -7.7069e-002 4.8816e+003 7.5802e+001 7.6228e+001
+#       -Range:  0-300
+
+SO2(g)
+	SO2 = SO2
+	log_k	0.1700
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	SO2(g)
+#	Enthalpy of formation:	0 kcal/mol
+	-analytic   -2.0205e+001    2.8861e-003    1.4862e+003    5.2958e+000    1.2721e+005
+#       -Range:  0-300
+
+Si(g)
+        Si +1.0000 O2  =  + 1.0000 SiO2     
+        log_k           219.9509
+	-delta_H	-1315.57	kJ/mol	# Calculated enthalpy of reaction	Si(g)
+#	Enthalpy of formation:	450 kJ/mol
+        -analytic 4.1998e+002 8.0113e-002 5.4468e+004 -1.6433e+002 9.2480e+002
+#       -Range:  0-200
+
+SiF4(g)
+        SiF4 +2.0000 H2O  =  + 1.0000 SiO2 + 4.0000 F- + 4.0000 H+ 
+        log_k           -15.1931
+	-delta_H	-32.4123	kJ/mol	# Calculated enthalpy of reaction	SiF4(g)
+#	Enthalpy of formation:	-1615 kJ/mol
+        -analytic 3.4941e+002 3.3668e-002 -1.2780e+004 -1.3410e+002 -2.1714e+002
+#       -Range:  0-200
+
+Sn(g)
+        Sn +2.0000 H+ +0.5000 O2  =  + 1.0000 H2O + 1.0000 Sn++ 
+        log_k           94.5019
+	-delta_H	-589.758	kJ/mol	# Calculated enthalpy of reaction	Sn(g)
+#	Enthalpy of formation:	301.2 kJ/mol
+        -analytic 1.4875e+001 -5.6877e-005 2.9728e+004 -8.1131e+000 5.0482e+002
+#       -Range:  0-200
+
+Tc2O7(g)
+        Tc2O7 +1.0000 H2O  =  + 2.0000 H+ + 2.0000 TcO4-   
+        log_k           21.3593
+	-delta_H	-158.131	kJ/mol	# Calculated enthalpy of reaction	Tc2O7(g)
+#	Enthalpy of formation:	-988.569 kJ/mol
+        -analytic 7.4140e+001 1.5668e-002 5.6360e+003 -3.0860e+001 9.5682e+001
+#       -Range:  0-200
+
+Th(g)
+        Th +4.0000 H+ +1.0000 O2  =  + 1.0000 Th++++ + 2.0000 H2O 
+        log_k           307.8413
+	-delta_H	-1930.56	kJ/mol	# Calculated enthalpy of reaction	Th(g)
+#	Enthalpy of formation:	602 kJ/mol
+        -analytic 1.8496e+001 2.7318e-003 9.8807e+004 -1.7332e+001 1.6779e+003
+#       -Range:  0-200
+
+Ti(g)
+        Ti +2.0000 H2O +1.0000 O2  =  + 1.0000 Ti(OH)4   
+        log_k           224.3510
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Ti(g)
+#	Enthalpy of formation:	473 kJ/mol
+
+TiBr4(g)
+        TiBr4 +4.0000 H2O  =  + 1.0000 Ti(OH)4 + 4.0000 Br- + 4.0000 H+ 
+        log_k           36.6695
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	TiBr4(g)
+#	Enthalpy of formation:	-549.339 kJ/mol
+
+TiCl4(g)
+        TiCl4 +4.0000 H2O  =  + 1.0000 Ti(OH)4 + 4.0000 Cl- + 4.0000 H+ 
+        log_k           28.0518
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	TiCl4(g)
+#	Enthalpy of formation:	-763.2 kJ/mol
+
+TiO(g)
+        TiO +2.0000 H2O +0.5000 O2  =  + 1.0000 Ti(OH)4   
+        log_k           145.5711
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	TiO(g)
+#	Enthalpy of formation:	17.144 kJ/mol
+
+U(g)
+        U +2.0000 H+ +1.5000 O2  =  + 1.0000 H2O + 1.0000 UO2++ 
+        log_k           298.3441
+	-delta_H	-1819.64	kJ/mol	# Calculated enthalpy of reaction	U(g)
+#	Enthalpy of formation:	533 kJ/mol
+        -analytic 3.7536e+001 -6.3804e-003 9.2048e+004 -1.8614e+001 1.4363e+003
+#       -Range:  0-300
+
+U2Cl10(g)
+        U2Cl10 +4.0000 H2O  =  + 2.0000 UO2+ + 8.0000 H+ + 10.0000 Cl- 
+        log_k           82.7621
+	-delta_H	-609.798	kJ/mol	# Calculated enthalpy of reaction	U2Cl10(g)
+#	Enthalpy of formation:	-1967.9 kJ/mol
+        -analytic -7.5513e+002 -3.0070e-001 4.5824e+004 3.1267e+002 7.1526e+002
+#       -Range:  0-300
+
+U2Cl8(g)
+        U2Cl8  =  + 2.0000 U++++ + 8.0000 Cl-     
+        log_k           82.4059
+	-delta_H	-769.437	kJ/mol	# Calculated enthalpy of reaction	U2Cl8(g)
+#	Enthalpy of formation:	-1749.6 kJ/mol
+        -analytic -7.4441e+002 -2.6943e-001 5.4358e+004 2.9287e+002 8.4843e+002
+#       -Range:  0-300
+
+U2F10(g)
+        U2F10 +4.0000 H2O  =  + 2.0000 UO2+ + 8.0000 H+ + 10.0000 F- 
+        log_k           -12.2888
+	-delta_H	-239.377	kJ/mol	# Calculated enthalpy of reaction	U2F10(g)
+#	Enthalpy of formation:	-4021 kJ/mol
+        -analytic -9.1542e+002 -3.2040e-001 3.1047e+004 3.6143e+002 4.8473e+002
+#       -Range:  0-300
+
+UBr(g)
+        UBr +1.0000 O2  =  + 1.0000 Br- + 1.0000 UO2+   
+        log_k           224.8412
+	-delta_H	-1381.5	kJ/mol	# Calculated enthalpy of reaction	UBr(g)
+#	Enthalpy of formation:	247 kJ/mol
+        -analytic -3.1193e+002 -6.3059e-002 8.7633e+004 1.1032e+002 -1.0104e+006
+#       -Range:  0-300
+
+UBr2(g)
+        UBr2 +1.0000 O2  =  + 1.0000 UO2++ + 2.0000 Br-   
+        log_k           192.6278
+	-delta_H	-1218.87	kJ/mol	# Calculated enthalpy of reaction	UBr2(g)
+#	Enthalpy of formation:	-31 kJ/mol
+        -analytic -1.2277e+002 -6.4613e-002 6.4196e+004 4.8209e+001 1.0018e+003
+#       -Range:  0-300
+
+UBr3(g)
+        UBr3  =  + 1.0000 U+++ + 3.0000 Br-     
+        log_k           67.8918
+	-delta_H	-489.61	kJ/mol	# Calculated enthalpy of reaction	UBr3(g)
+#	Enthalpy of formation:	-364 kJ/mol
+        -analytic -2.5784e+002 -9.7583e-002 3.0225e+004 1.0240e+002 4.7171e+002
+#       -Range:  0-300
+
+UBr4(g)
+        UBr4  =  + 1.0000 U++++ + 4.0000 Br-     
+        log_k           54.2926
+	-delta_H	-467.113	kJ/mol	# Calculated enthalpy of reaction	UBr4(g)
+#	Enthalpy of formation:	-610.1 kJ/mol
+        -analytic -3.5205e+002 -1.2867e-001 3.0898e+004 1.3781e+002 4.8223e+002
+#       -Range:  0-300
+
+UBr5(g)
+        UBr5 +2.0000 H2O  =  + 1.0000 UO2+ + 4.0000 H+ + 5.0000 Br- 
+        log_k           61.4272
+	-delta_H	-423.222	kJ/mol	# Calculated enthalpy of reaction	UBr5(g)
+#	Enthalpy of formation:	-637.745 kJ/mol
+        -analytic -3.4693e+002 -1.4298e-001 2.8151e+004 1.4406e+002 4.3938e+002
+#       -Range:  0-300
+
+UCl(g)
+        UCl +1.0000 O2  =  + 1.0000 Cl- + 1.0000 UO2+   
+        log_k           221.7887
+	-delta_H	-1368.27	kJ/mol	# Calculated enthalpy of reaction	UCl(g)
+#	Enthalpy of formation:	188.2 kJ/mol
+        -analytic -4.1941e+001 -2.7879e-002 7.0800e+004 1.3954e+001 1.1048e+003
+#       -Range:  0-300
+
+UCl2(g)
+        UCl2 +1.0000 O2  =  + 1.0000 UO2++ + 2.0000 Cl-   
+        log_k           183.7912
+	-delta_H	-1178.03	kJ/mol	# Calculated enthalpy of reaction	UCl2(g)
+#	Enthalpy of formation:	-163 kJ/mol
+        -analytic -1.3677e+002 -6.7829e-002 6.2413e+004 5.3100e+001 9.7394e+002
+#       -Range:  0-300
+
+UCl3(g)
+        UCl3  =  + 1.0000 U+++ + 3.0000 Cl-     
+        log_k           58.6335
+	-delta_H	-453.239	kJ/mol	# Calculated enthalpy of reaction	UCl3(g)
+#	Enthalpy of formation:	-537.1 kJ/mol
+        -analytic -2.7942e+002 -1.0243e-001 2.8859e+004 1.0982e+002 4.5040e+002
+#       -Range:  0-300
+
+UCl4(g)
+        UCl4  =  + 1.0000 U++++ + 4.0000 Cl-     
+        log_k           46.3988
+	-delta_H	-441.419	kJ/mol	# Calculated enthalpy of reaction	UCl4(g)
+#	Enthalpy of formation:	-818.1 kJ/mol
+        -analytic -3.7971e+002 -1.3504e-001 3.0243e+004 1.4746e+002 4.7202e+002
+#       -Range:  0-300
+
+UCl5(g)
+        UCl5 +2.0000 H2O  =  + 1.0000 UO2+ + 4.0000 H+ + 5.0000 Cl- 
+        log_k           54.5311
+	-delta_H	-406.349	kJ/mol	# Calculated enthalpy of reaction	UCl5(g)
+#	Enthalpy of formation:	-882.5 kJ/mol
+        -analytic -3.8234e+002 -1.5109e-001 2.8170e+004 1.5654e+002 4.3968e+002
+#       -Range:  0-300
+
+UCl6(g)
+        UCl6 +2.0000 H2O  =  + 1.0000 UO2++ + 4.0000 H+ + 6.0000 Cl- 
+        log_k           63.4791
+	-delta_H	-462.301	kJ/mol	# Calculated enthalpy of reaction	UCl6(g)
+#	Enthalpy of formation:	-987.5 kJ/mol
+        -analytic -4.7128e+002 -1.9133e-001 3.2528e+004 1.9503e+002 5.0771e+002
+#       -Range:  0-300
+
+UF(g)
+        UF +1.0000 O2  =  + 1.0000 F- + 1.0000 UO2+   
+        log_k           206.2684
+	-delta_H	-1296.34	kJ/mol	# Calculated enthalpy of reaction	UF(g)
+#	Enthalpy of formation:	-52 kJ/mol
+        -analytic -6.1248e+001 -3.0360e-002 6.7619e+004 2.0095e+001 1.0551e+003
+#       -Range:  0-300
+
+UF2(g)
+        UF2 +1.0000 O2  =  + 1.0000 UO2++ + 2.0000 F-   
+        log_k           172.3563
+	-delta_H	-1147.56	kJ/mol	# Calculated enthalpy of reaction	UF2(g)
+#	Enthalpy of formation:	-530 kJ/mol
+        -analytic -4.3462e+002 -1.0881e-001 7.6778e+004 1.5835e+002 -8.8536e+005
+#       -Range:  0-300
+
+UF3(g)
+        UF3  =  + 1.0000 U+++ + 3.0000 F-     
+        log_k           47.2334
+	-delta_H	-440.943	kJ/mol	# Calculated enthalpy of reaction	UF3(g)
+#	Enthalpy of formation:	-1054.2 kJ/mol
+        -analytic -3.3058e+002 -1.0866e-001 2.9694e+004 1.2551e+002 4.6344e+002
+#       -Range:  0-300
+
+UF4(g)
+        UF4  =  + 1.0000 U++++ + 4.0000 F-     
+        log_k           14.5980
+	-delta_H	-331.39	kJ/mol	# Calculated enthalpy of reaction	UF4(g)
+#	Enthalpy of formation:	-1601.2 kJ/mol
+        -analytic -4.4692e+002 -1.4314e-001 2.6427e+004 1.6791e+002 4.1250e+002
+#       -Range:  0-300
+
+UF5(g)
+        UF5 +2.0000 H2O  =  + 1.0000 UO2+ + 4.0000 H+ + 5.0000 F- 
+        log_k           6.3801
+	-delta_H	-220.188	kJ/mol	# Calculated enthalpy of reaction	UF5(g)
+#	Enthalpy of formation:	-1910 kJ/mol
+        -analytic -4.6981e+002 -1.6177e-001 2.0986e+004 1.8345e+002 3.2760e+002
+#       -Range:  0-300
+
+UF6(g)
+        UF6 +2.0000 H2O  =  + 1.0000 UO2++ + 4.0000 H+ + 6.0000 F- 
+        log_k           18.2536
+	-delta_H	-310.809	kJ/mol	# Calculated enthalpy of reaction	UF6(g)
+#	Enthalpy of formation:	-2148.6 kJ/mol
+        -analytic -5.7661e+002 -2.0409e-001 2.7680e+004 2.2743e+002 4.3209e+002
+#       -Range:  0-300
+
+UI(g)
+        UI +1.0000 O2  =  + 1.0000 I- + 1.0000 UO2+   
+        log_k           230.8161
+	-delta_H	-1410.9	kJ/mol	# Calculated enthalpy of reaction	UI(g)
+#	Enthalpy of formation:	341 kJ/mol
+        -analytic -3.5819e+001 -2.6631e-002 7.2899e+004 1.2133e+001 1.1375e+003
+#       -Range:  0-300
+
+UI2(g)
+        UI2 +1.0000 O2  =  + 1.0000 UO2++ + 2.0000 I-   
+        log_k           194.5395
+	-delta_H	-1220.67	kJ/mol	# Calculated enthalpy of reaction	UI2(g)
+#	Enthalpy of formation:	100 kJ/mol
+        -analytic -3.3543e+002 -9.5116e-002 7.6218e+004 1.2543e+002 -6.8683e+005
+#       -Range:  0-300
+
+UI3(g)
+        UI3  =  + 1.0000 U+++ + 3.0000 I-     
+        log_k           75.6033
+	-delta_H	-519.807	kJ/mol	# Calculated enthalpy of reaction	UI3(g)
+#	Enthalpy of formation:	-140 kJ/mol
+        -analytic -2.6095e+002 -9.8782e-002 3.1972e+004 1.0456e+002 4.9897e+002
+#       -Range:  0-300
+
+UI4(g)
+        UI4  =  + 1.0000 U++++ + 4.0000 I-     
+        log_k           64.3272
+	-delta_H	-510.01	kJ/mol	# Calculated enthalpy of reaction	UI4(g)
+#	Enthalpy of formation:	-308.8 kJ/mol
+        -analytic -3.5645e+002 -1.3022e-001 3.3347e+004 1.4051e+002 5.2046e+002
+#       -Range:  0-300
+
+UO(g)
+        UO +2.0000 H+ +1.0000 O2  =  + 1.0000 H2O + 1.0000 UO2++ 
+        log_k           211.6585
+	-delta_H	-1323.2	kJ/mol	# Calculated enthalpy of reaction	UO(g)
+#	Enthalpy of formation:	30.5 kJ/mol
+        -analytic -1.8007e+002 -3.1985e-002 7.8469e+004 5.8892e+001 -6.8071e+005
+#       -Range:  0-300
+
+UO2(g)
+        UO2 +2.0000 H+ +0.5000 O2  =  + 1.0000 H2O + 1.0000 UO2++ 
+        log_k           125.6027
+	-delta_H	-820.972	kJ/mol	# Calculated enthalpy of reaction	UO2(g)
+#	Enthalpy of formation:	-477.8 kJ/mol
+        -analytic -5.2789e+000 -3.5754e-003 4.2074e+004 -3.7117e+000 6.5653e+002
+#       -Range:  0-300
+
+UO2Cl2(g)
+        UO2Cl2  =  + 1.0000 UO2++ + 2.0000 Cl-     
+        log_k           47.9630
+	-delta_H	-381.559	kJ/mol	# Calculated enthalpy of reaction	UO2Cl2(g)
+#	Enthalpy of formation:	-971.6 kJ/mol
+        -analytic -1.8035e+002 -6.5574e-002 2.3064e+004 6.8894e+001 3.5994e+002
+#       -Range:  0-300
+
+UO2F2(g)
+        UO2F2  =  + 1.0000 UO2++ + 2.0000 F-     
+        log_k           34.6675
+	-delta_H	-337.195	kJ/mol	# Calculated enthalpy of reaction	UO2F2(g)
+#	Enthalpy of formation:	-1352.5 kJ/mol
+        -analytic -2.1498e+002 -6.9882e-002 2.1774e+004 7.9780e+001 3.3983e+002
+#       -Range:  0-300
+
+UO3(g)
+        UO3 +2.0000 H+  =  + 1.0000 H2O + 1.0000 UO2++   
+        log_k           70.9480
+	-delta_H	-505.638	kJ/mol	# Calculated enthalpy of reaction	UO3(g)
+#	Enthalpy of formation:	-799.2 kJ/mol
+        -analytic -3.2820e+001 -2.6807e-003 2.6914e+004 5.7767e+000 4.1997e+002
+#       -Range:  0-300
+
+UOF4(g)
+        UOF4 +1.0000 H2O  =  + 1.0000 UO2++ + 2.0000 H+ + 4.0000 F- 
+        log_k           24.2848
+	-delta_H	-312.552	kJ/mol	# Calculated enthalpy of reaction	UOF4(g)
+#	Enthalpy of formation:	-1762 kJ/mol
+        -analytic -3.9592e+002 -1.3699e-001 2.4127e+004 1.5359e+002 3.7660e+002
+#       -Range:  0-300
+
+Xe(g)
+        Xe  =  + 1.0000 Xe       
+        log_k           -2.3640
+	-delta_H	-18.8698	kJ/mol	# Calculated enthalpy of reaction	Xe(g)
+#	Enthalpy of formation:	0 kcal/mol
+        -analytic -2.0636e+001 5.1389e-003 2.0490e+002 5.1913e+000 2.8556e+005
+#       -Range:  0-300
+
+Zn(g)
+        Zn +2.0000 H+ +0.5000 O2  =  + 1.0000 H2O + 1.0000 Zn++ 
+        log_k           85.4140
+	-delta_H	-563.557	kJ/mol	# Calculated enthalpy of reaction	Zn(g)
+#	Enthalpy of formation:	130.4 kJ/mol
+        -analytic -1.0898e+001 -3.9871e-003 2.9068e+004 0.0000e+000 0.0000e+000
+#       -Range:  0-200
+
+Zr(g)
+        Zr +4.0000 H+ +1.0000 O2  =  + 1.0000 Zr++++ + 2.0000 H2O 
+        log_k           277.1324
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Zr(g)
+#	Enthalpy of formation:	608.948 kJ/mol
+
+ZrF4(g)
+        ZrF4  =  + 1.0000 Zr++++ + 4.0000 F-     
+        log_k           142.9515
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	ZrF4(g)
+#	Enthalpy of formation:	-858.24 kJ/mol
+
+EXCHANGE_MASTER_SPECIES
+        X       X-
+EXCHANGE_SPECIES
+        X- = X-
+        log_k           0.0
+
+        Na+ + X- = NaX
+        log_k   0.0
+        -llnl_gamma  4.0     
+
+        K+ + X- = KX
+        log_k   0.7
+        -llnl_gamma  3.0
+        delta_h  -4.3   # Jardine & Sparks, 1984
+
+        Li+ + X- = LiX
+        log_k   -0.08
+        -llnl_gamma  6.0     
+        delta_h  1.4    # Merriam & Thomas, 1956
+
+        NH4+ + X- = NH4X
+        log_k   0.6
+        -llnl_gamma  2.5     
+        delta_h  -2.4   # Laudelout et al., 1968
+
+        Ca+2 + 2X- = CaX2
+        log_k   0.8
+        -llnl_gamma  6.0     
+        delta_h  7.2    # Van Bladel & Gheyl, 1980
+
+        Mg+2 + 2X- = MgX2
+        log_k   0.6
+        -llnl_gamma  8.0
+        delta_h  7.4    # Laudelout et al., 1968
+
+        Sr+2 + 2X- = SrX2
+        log_k   0.91
+        -llnl_gamma  5.0
+        delta_h  5.5    # Laudelout et al., 1968
+
+        Ba+2 + 2X- = BaX2
+        log_k   0.91
+        -llnl_gamma  5.0     
+        delta_h  4.5    # Laudelout et al., 1968
+
+        Mn+2 + 2X- = MnX2
+        log_k   0.52
+        -llnl_gamma  6.0     
+
+        Fe+2 + 2X- = FeX2
+        log_k   0.44
+        -llnl_gamma  6.0     
+
+        Cu+2 + 2X- = CuX2
+        log_k   0.6
+        -llnl_gamma  6.0     
+
+        Zn+2 + 2X- = ZnX2
+        log_k   0.8
+        -llnl_gamma  6.0     
+
+        Cd+2 + 2X- = CdX2
+        log_k   0.8
+        -llnl_gamma  5.0     
+
+        Pb+2 + 2X- = PbX2
+        log_k   1.05
+        -llnl_gamma  4.5
+
+        Al+3 + 3X- = AlX3
+        log_k   0.41
+        -llnl_gamma  9.0     
+
+        AlOH+2 + 2X- = AlOHX2
+        log_k   0.89
+        -llnl_gamma  4.5
+
+SURFACE_MASTER_SPECIES
+        Hfo_s  Hfo_sOH
+        Hfo_w  Hfo_wOH
+SURFACE_SPECIES
+#   All surface data from
+#   Dzombak and Morel, 1990
+#
+#
+#   Acid-base data from table 5.7
+#
+#   strong binding site--Hfo_s,
+
+        Hfo_sOH = Hfo_sOH
+        log_k  0.0
+
+        Hfo_sOH  + H+ = Hfo_sOH2+
+        log_k  7.29    # = pKa1,int
+
+        Hfo_sOH = Hfo_sO- + H+
+        log_k  -8.93   # = -pKa2,int
+
+#   weak binding site--Hfo_w
+
+        Hfo_wOH = Hfo_wOH
+        log_k  0.0
+
+        Hfo_wOH  + H+ = Hfo_wOH2+
+        log_k  7.29    # = pKa1,int
+
+        Hfo_wOH = Hfo_wO- + H+
+        log_k  -8.93   # = -pKa2,int
+
+###############################################
+#             CATIONS                         #
+###############################################
+#
+#   Cations from table 10.1 or 10.5
+#
+#   Calcium
+        Hfo_sOH + Ca+2 = Hfo_sOHCa+2
+        log_k  4.97
+
+        Hfo_wOH + Ca+2 = Hfo_wOCa+ + H+
+        log_k -5.85
+#   Strontium
+        Hfo_sOH + Sr+2 = Hfo_sOHSr+2
+        log_k  5.01
+
+        Hfo_wOH + Sr+2 = Hfo_wOSr+ + H+
+        log_k -6.58
+
+        Hfo_wOH + Sr+2 + H2O = Hfo_wOSrOH + 2H+
+        log_k -17.60
+#   Barium
+        Hfo_sOH + Ba+2 = Hfo_sOHBa+2
+        log_k  5.46
+
+        Hfo_wOH + Ba+2 = Hfo_wOBa+ + H+
+        log_k  -7.2                     # table 10.5
+#
+#   Cations from table 10.2
+#
+#   Cadmium
+        Hfo_sOH + Cd+2 = Hfo_sOCd+ + H+
+        log_k  0.47
+
+        Hfo_wOH + Cd+2 = Hfo_wOCd+ + H+
+        log_k   -2.91
+#   Zinc
+        Hfo_sOH + Zn+2 = Hfo_sOZn+ + H+
+        log_k  0.99
+
+        Hfo_wOH + Zn+2 = Hfo_wOZn+ + H+
+        log_k   -1.99
+#   Copper
+        Hfo_sOH + Cu+2 = Hfo_sOCu+ + H+
+        log_k  2.89
+
+        Hfo_wOH + Cu+2 = Hfo_wOCu+ + H+
+        log_k  0.6                      # table 10.5
+#   Lead
+        Hfo_sOH + Pb+2 = Hfo_sOPb+ + H+
+        log_k  4.65
+
+        Hfo_wOH + Pb+2 = Hfo_wOPb+ + H+
+        log_k  0.3                      # table 10.5
+#
+#   Derived constants table 10.5
+#
+#   Magnesium
+        Hfo_wOH + Mg+2 = Hfo_wOMg+ + H+
+        log_k -4.6
+#   Manganese
+        Hfo_sOH + Mn+2 = Hfo_sOMn+ + H+
+        log_k  -0.4                     # table 10.5
+
+        Hfo_wOH + Mn+2 = Hfo_wOMn+ + H+
+        log_k -3.5                      # table 10.5
+# Iron
+        Hfo_sOH + Fe+2 = Hfo_sOFe+ + H+
+        log_k   0.7     # LFER using table 10.5
+
+        Hfo_wOH + Fe+2 = Hfo_wOFe+ + H+
+        log_k -2.5      # LFER using table 10.5
+
+###############################################
+#             ANIONS                          #
+###############################################
+#
+#   Anions from table 10.6
+#
+#   Phosphate
+        Hfo_wOH + PO4-3 + 3H+ = Hfo_wH2PO4 + H2O
+        log_k   31.29
+
+        Hfo_wOH + PO4-3 + 2H+ = Hfo_wHPO4- + H2O
+        log_k   25.39
+
+        Hfo_wOH + PO4-3 + H+ = Hfo_wPO4-2 + H2O
+        log_k   17.72
+#
+#   Anions from table 10.7
+#
+#   Borate
+        Hfo_wOH + B(OH)3 = Hfo_wH2BO3 + H2O
+        log_k   0.62
+#
+#   Anions from table 10.8
+#
+#   Sulfate
+        Hfo_wOH + SO4-2 + H+ = Hfo_wSO4- + H2O
+        log_k   7.78
+
+        Hfo_wOH + SO4-2 = Hfo_wOHSO4-2
+        log_k   0.79
+#
+#   Derived constants table 10.10
+#
+        Hfo_wOH + F- + H+ = Hfo_wF + H2O
+        log_k   8.7
+
+        Hfo_wOH + F- = Hfo_wOHF-
+        log_k   1.6
+#
+# Carbonate: Van Geen et al., 1994 reoptimized for HFO
+# 0.15 g HFO/L has 0.344 mM sites == 2 g of Van Geen's Goethite/L
+#
+#        Hfo_wOH + CO3-2 + H+ = Hfo_wCO3- + H2O
+#        log_k   12.56
+# 
+#        Hfo_wOH + CO3-2 + 2H+= Hfo_wHCO3 + H2O
+#        log_k   20.62
+
+# 9/19/96
+#       Added analytical expression for H2S, NH3, KSO4.
+#       Added species CaHSO4+.
+#       Added delta H for Goethite.
+
+RATES
+
+###########
+#K-feldspar
+###########
+#
+# Sverdrup, H.U., 1990, The kinetics of base cation release due to 
+# chemical weathering: Lund University Press, Lund, 246 p.
+#
+# Example of KINETICS data block for K-feldspar rate:
+#       KINETICS 1
+#       K-feldspar
+#               -m0 2.16  # 10% K-fsp, 0.1 mm cubes
+#               -m  1.94
+#               -parms 1.36e4  0.1
+
+K-feldspar
+ -start
+   1 rem specific rate from Sverdrup, 1990, in kmol/m2/s
+   2 rem parm(1) = 10 * (A/V, 1/dm) (recalc's sp. rate to mol/kgw)
+   3 rem parm(2) = corrects for field rate relative to lab rate
+   4 rem temp corr: from p. 162. E (kJ/mol) / R / 2.303 = H in H*(1/T-1/298)
+   
+   10    dif_temp = 1/TK - 1/298
+   20    pk_H = 12.5 + 3134 * dif_temp
+   30    pk_w = 15.3 + 1838 * dif_temp
+   40    pk_OH = 14.2 + 3134 * dif_temp
+   50    pk_CO2 = 14.6 + 1677 * dif_temp
+   #60   pk_org = 13.9 + 1254 * dif_temp  # rate increase with DOC
+   70    rate = 10^-pk_H * ACT("H+")^0.5 + 10^-pk_w + 10^-pk_OH * ACT("OH-")^0.3
+   71    rate = rate + 10^-pk_CO2 * (10^SI("CO2(g)"))^0.6 
+   #72   rate = rate + 10^-pk_org * TOT("Doc")^0.4
+   80    moles = parm(1) * parm(2) * rate * (1 - SR("K-feldspar")) * time
+   81 rem decrease rate on precipitation
+   90    if SR("K-feldspar") > 1 then moles = moles * 0.1
+   100   save moles
+ -end
+
+###########
+#Albite
+###########
+#
+# Sverdrup, H.U., 1990, The kinetics of base cation release due to 
+# chemical weathering: Lund University Press, Lund, 246 p.
+#
+# Example of KINETICS data block for Albite rate:
+#       KINETICS 1
+#       Albite
+#               -m0 0.43  # 2% Albite, 0.1 mm cubes
+#               -parms 2.72e3  0.1
+
+Albite
+ -start
+   1 rem specific rate from Sverdrup, 1990, in kmol/m2/s
+   2 rem parm(1) = 10 * (A/V, 1/dm) (recalc's sp. rate to mol/kgw)
+   3 rem parm(2) = corrects for field rate relative to lab rate
+   4 rem temp corr: from p. 162. E (kJ/mol) / R / 2.303 = H in H*(1/T-1/298)
+   
+   10    dif_temp = 1/TK - 1/298
+   20    pk_H = 12.5 + 3359 * dif_temp
+   30    pk_w = 14.8 + 2648 * dif_temp
+   40    pk_OH = 13.7 + 3359 * dif_temp
+   #41 rem         ^12.9 in Sverdrup, but larger than for oligoclase...
+   50    pk_CO2 = 14.0 + 1677 * dif_temp
+   #60   pk_org = 12.5 + 1254 * dif_temp # ...rate increase for DOC
+   70    rate = 10^-pk_H * ACT("H+")^0.5 + 10^-pk_w + 10^-pk_OH * ACT("OH-")^0.3
+   71    rate = rate + 10^-pk_CO2 * (10^SI("CO2(g)"))^0.6 
+   #72   rate = rate + 10^-pk_org * TOT("Doc")^0.4
+   80    moles = parm(1) * parm(2) * rate * (1 - SR("Albite")) * time
+   81 rem decrease rate on precipitation
+   90    if SR("Albite") > 1 then moles = moles * 0.1
+   100   save moles
+ -end
+
+########
+#Calcite
+########
+#
+# Plummer, L.N., Wigley, T.M.L., and Parkhurst, D.L., 1978, 
+# American Journal of Science, v. 278, p. 179-216.
+#
+# Example of KINETICS data block for calcite rate:
+#
+#       KINETICS 1
+#       Calcite 
+#               -tol    1e-8
+#               -m0     3.e-3
+#               -m      3.e-3
+#               -parms  5.0      0.6
+Calcite
+  -start
+   1 rem        Modified from Plummer and others, 1978
+   2 rem        parm(1) = A/V, 1/m     parm(2) = exponent for m/m0
+
+   10 si_cc = si("Calcite")
+   20 if (m <= 0  and si_cc < 0) then goto 200
+   30  k1 = 10^(0.198 - 444.0 / (273.16 + tc) )
+   40  k2 = 10^(2.84 - 2177.0 / (273.16 + tc) )
+   50  if tc <= 25 then k3 = 10^(-5.86 - 317.0 / (273.16 + tc) )
+   60  if tc > 25 then k3 = 10^(-1.1 - 1737.0 / (273.16 + tc) )
+   70   t = 1
+   80   if m0 > 0 then t = m/m0
+   90   if t = 0 then t = 1
+   100   moles = parm(1) * (t)^parm(2)
+   110   moles = moles * (k1 * act("H+") + k2 * act("CO2") + k3 * act("H2O"))
+   120   moles = moles * (1 - 10^(2/3*si_cc))
+   130   moles = moles * time
+   140  if (moles > m) then moles = m
+   150 if (moles >= 0) then goto 200
+   160  temp = tot("Ca")
+   170  mc  = tot("C(4)")
+   180  if mc < temp then temp = mc
+   190  if -moles > temp then moles = -temp
+   200 save moles
+  -end
+
+#######
+#Pyrite
+#######
+#
+# Williamson, M.A. and Rimstidt, J.D., 1994, 
+# Geochimica et Cosmochimica Acta, v. 58, p. 5443-5454.
+#
+# Example of KINETICS data block for pyrite rate:
+#       KINETICS 1
+#       Pyrite  
+#               -tol    1e-8
+#               -m0     5.e-4
+#               -m      5.e-4
+#               -parms  2.0     0.67     .5      -0.11 
+Pyrite
+  -start
+   1 rem        Williamson and Rimstidt, 1994
+   2 rem        parm(1) = log10(A/V, 1/dm)      parm(2) = exp for (m/m0)
+   3 rem        parm(3) = exp for O2            parm(4) = exp for H+
+      
+   10 if (m <= 0) then goto 200
+   20 if (si("Pyrite") >= 0) then goto 200
+   20  rate = -10.19 + parm(1) + parm(3)*lm("O2") + parm(4)*lm("H+") + parm(2)*log10(m/m0)
+   30  moles = 10^rate * time
+   40 if (moles > m) then moles = m
+   200 save moles
+  -end
+
+##########
+#Organic_C
+##########
+#
+# Example of KINETICS data block for Organic_C rate:
+#       KINETICS 1
+#       Organic_C
+#               -tol    1e-8
+#              # m in mol/kgw
+#               -m0     5e-3
+#               -m      5e-3
+Organic_C
+ -start
+   1  rem      Additive Monod kinetics
+   2  rem      Electron acceptors: O2, NO3, and SO4
+
+   10 if (m <= 0) then goto 200
+   20  mO2 = mol("O2")
+   30  mNO3 = tot("N(5)")
+   40  mSO4 = tot("S(6)")
+   50   rate = 1.57e-9*mO2/(2.94e-4 + mO2) + 1.67e-11*mNO3/(1.55e-4 + mNO3)
+   60   rate = rate + 1.e-13*mSO4/(1.e-4 + mSO4)
+   70  moles = rate * m * (m/m0) * time
+   80 if (moles > m) then moles = m
+   200 save moles
+ -end
+
+###########
+#Pyrolusite
+###########
+#
+# Postma, D. and Appelo, C.A.J., 2000, GCA 64, in press
+#
+# Example of KINETICS data block for Pyrolusite
+#       KINETICS 1-12
+#       Pyrolusite
+#               -tol    1.e-7
+#               -m0     0.1
+#               -m      0.1
+Pyrolusite
+  -start
+   5    if (m <= 0.0) then goto 200
+   7    sr_pl = sr("Pyrolusite")
+   9    if abs(1 - sr_pl) < 0.1 then goto 200
+   10   if (sr_pl > 1.0) then goto 100
+   #20 rem      initially 1 mol Fe+2 = 0.5 mol pyrolusite. k*A/V = 1/time (3 cells)
+   #22 rem       time (3 cells) = 1.432e4.  1/time = 6.98e-5
+   30   Fe_t = tot("Fe(2)")
+   32   if Fe_t < 1.e-8 then goto 200
+   40   moles = 6.98e-5 * Fe_t  * (m/m0)^0.67 * time * (1 - sr_pl)
+   50   if moles > Fe_t / 2 then moles = Fe_t / 2
+   70   if moles > m then moles = m
+   90   goto 200
+   100  Mn_t = tot("Mn")
+   110  moles = 2e-3 * 6.98e-5 * (1-sr_pl) * time
+   120  if moles <= -Mn_t then moles = -Mn_t
+   200  save moles
+  -end
+END

From 2dcf40623ff462e2b379cd5f8ed8299928d0a6fd Mon Sep 17 00:00:00 2001
From: "Charlton, Scott R" <charlton@usgs.gov>
Date: Tue, 26 Mar 2024 17:51:00 -0600
Subject: [PATCH 132/384] normalized text files

---
 README.Fortran | 34 +++++++++++++++++-----------------
 1 file changed, 17 insertions(+), 17 deletions(-)

diff --git a/README.Fortran b/README.Fortran
index 408ac795..bb5ca2dd 100644
--- a/README.Fortran
+++ b/README.Fortran
@@ -1,17 +1,17 @@
-In Fortran, you will need to include the source file IPhreeqc_interface.F90
-in your project files. This file defines the IPhreeqc Fortran module. This
-is the preferred method to use IPhreeqc from a Fortran program.
-
-     USE IPhreeqc
-     INTEGER(KIND=4) id
-     id = CreateIPhreeqc()
-
-Use of the include files IPhreeqc.f.inc and IPhreeqc.f90.inc has been
-deprecated. To continue using them you must unset IPHREEQC_ENABLE_MODULE in
-CMake builds or use the --disable-fortran-module in configure builds. If 
-either of these settings are used the Fortran include files will be
-installed to the include directory.
-
-     INCLUDE 'IPhreeqc.f90.inc'
-     INTEGER(KIND=4) id
-     id = CreateIPhreeqc()
+In Fortran, you will need to include the source file IPhreeqc_interface.F90
+in your project files. This file defines the IPhreeqc Fortran module. This
+is the preferred method to use IPhreeqc from a Fortran program.
+
+     USE IPhreeqc
+     INTEGER(KIND=4) id
+     id = CreateIPhreeqc()
+
+Use of the include files IPhreeqc.f.inc and IPhreeqc.f90.inc has been
+deprecated. To continue using them you must unset IPHREEQC_ENABLE_MODULE in
+CMake builds or use the --disable-fortran-module in configure builds. If 
+either of these settings are used the Fortran include files will be
+installed to the include directory.
+
+     INCLUDE 'IPhreeqc.f90.inc'
+     INTEGER(KIND=4) id
+     id = CreateIPhreeqc()

From c86d43662f03b2b55644da4077c9cf82c73c9a36 Mon Sep 17 00:00:00 2001
From: David Parkhurst <dlparkhurst@gmail.com>
Date: Thu, 4 Apr 2024 21:21:51 -0600
Subject: [PATCH 133/384] release.txt

---
 RELEASE.TXT | 95 ++++++++++++++++++++++++++++++++++++++++++-----------
 1 file changed, 75 insertions(+), 20 deletions(-)

diff --git a/RELEASE.TXT b/RELEASE.TXT
index 3012b298..3af3db05 100644
--- a/RELEASE.TXT
+++ b/RELEASE.TXT
@@ -1,4 +1,54 @@
 Version @PHREEQC_VER@: @PHREEQC_DATE@
+  	-----------------
+	March 25, 2024
+  	-----------------
+	DATABASES phreeqc.dat and Amm.dat: Three CALCULATE_VALUES definitions for 
+	calculating the kinetic dissolution of silicate minerals have been defined 
+	that can be invoked by copying a line of numbers from tables in Palandri 
+	and Kharaka (2004), Sverdrup et al. (2019), or Hermansk� et al. (2022, 
+	2023). The CALCULATE_VALUES definitions are included in the databases and 
+	can be used in RATES definitions. Rate definitions Albite_PK, Albite_Svd, 
+	and Albite_Hermanska in the databases use the CALCULATE_VALUES definitions. 
+	More details are available at https://hydrochemistry.eu/ph3/release.html.
+
+	DATABASES phreeqc.dat, Amm.dat, and pitzer.dat: The calculation of the 
+	specific conductance can now be done with a Debye-H�ckel-Onsager equation 
+	that has both the electrophoretic and the relaxation term. (The standard 
+	phreeqc calculation uses a simple electrophoretic term only.) For 
+	individual ions, the equation can be multiplied with the viscosity ratio of 
+	the solvent and the solution, and the ion-size a in the Debye-H�ckel term 
+	kappa_a can be made a function of the apparent molar volume of the ion. The 
+	options are described and used in the databases. The additions extend the 
+	applicability of the DHO equation to concentrations in the molar range, 
+	reducing AARD (average of the absolute relative deviations) for SC and 
+	transference numbers to less than 1% in many cases. For high KHCO3 
+	concentrations, the SCs indicate the presence of a KHCO3 complex that was 
+	added to phreeqc.dat and Amm.dat. The AARD's are 0.18 % for NaCl, 0.48 % 
+	for KCl, 0.51 % for MgCl2 and 0.89 % for CaCl2. More example files are 
+	available at http://hydrochemistry.eu.  
+	
+	PHREEQC Bug-fix: Option -density c[alculate] in SOLUTION_SPREAD was 
+	corrected to give the iterated density of the solutions. 
+	
+	PHREEQC: A new option has been added. The viscosity of the EDL 
+	layer on SURFACE(s) can now be calculated and will then be used to 
+	modify the diffusion coefficients. It is set by adding c(alculate) 
+	after viscosity, for example, "-donnan 1e-8 viscosity calc". 
+	
+	PHREEQC Bug-fix: Viscosity of the EDL layer on SURFACE(s), defined with, for 
+	example, "-donnan 1e-8 viscosity 3", was omitted in Version 3.4.2. It is 
+	now re-introduced in the calculations. 
+	
+	PHREEQC Bug-fix: Basic now returns the contributions to the specific conductance 
+	(t_sc("H+")) and the viscosity (f_visc("H+")) only when the species is present 
+	in the solution. In previous versions a dummy value was returned when the 
+	species was predefined, but absent in the actual solution calculation. 
+	
+	PHREEQC Bug-fix: Limits for fugacity coefficients were set to be 0.01 < phi < 85 in 
+	Peng-Robinson calculations. The limits were removed in version 3.7 (when calculating 
+	H2S(g) solubilities). However, without the limits, all water turned into H2O(g) in some 
+	cases and calculations failed. 
+	
   	-----------------
 	November 15, 2023
   	-----------------
@@ -27,7 +77,7 @@ Version @PHREEQC_VER@: @PHREEQC_DATE@
   	-----------------
 	June 1, 2023
   	-----------------	
-	Finalizing a Python version of PhreeqcRM that includes the BMI capabilities.
+	PhreeqcRM: Finalizing a Python version of PhreeqcRM that includes the BMI capabilities.
 	Methods are documented in Python style and two test cases are available, one
 	of which uses every Python method that is available. 
 
@@ -45,27 +95,26 @@ Version @PHREEQC_VER@: @PHREEQC_DATE@
 	viscosity of the solution when parameters are defined for the species with -viscosity. 
 	Actually, it gives the contribution of the species to the B and D terms in the Jones-Dole 
 	eqution, assuming that the A term is small. The fractional contribution can be negative, for 
-	example f_visc("K+") is usually smaller than zero.
+	example f_visc("K+") is usually less than zero.
 	
-	Bug-fix: High T/P water phi became too small. Now limit how small phi of water can be
-	so that gas phase has reasonable H2O(g). 
-
 	Bug-fix: When -Vm parameters of SOLUTION_SPECIES were read after -viscosity parameters, the 
 	first viscosity parameter was set to 0.
 
-	Defined -analytical_expression and -gamma for Na2SO4, K2SO4 and MgSO4 and Mg(SO4)22- species in 
-	PHREEQC.dat, fitting the activities from pitzer.dat from 0 - 200 �C, and the solubilities of 
+	Defined -analytical_expression and -gamma for Na2SO4, K2SO4 and MgSO4 and Mg(SO4)2-2 species in 
+	phreeqc.dat and Amm.dat, fitting the activities from pitzer.dat from 0-200 �C, and the solubilities of 
 	mirabilite/thenardite (Na2SO4), arcanite (K2SO4), and epsomite, hexahydrite, kieserite (MgSO4 
-	and new species Mg(SO4)22-). The parameters for calculating the apparent volume (-Vm) and the 
+	and new species Mg(SO4)2-2). The parameters for calculating the apparent volume (-Vm) and the 
 	diffusion coefficients (-Dw) of the species were adapted using measured data of density and 
-	conductance (SC).
+	conductance (SC). Example files are available at http://hydrochemistry.eu
 
-	Removed the NaCO3- species in PHREEQC.dat since they are not necessary for the calculation of 
-	the specific conductance (SC) and their origin is unknown. Defined parameters in the 
-	-analytical_expression, -gamma, -dw, -Vm and -viscosity for the NaHCO3 species in PHREEQC.dat, 
-	using the data in Appelo, 2015, Appl. Geochem. 55, 62-71. (These data were used for defining 
-	interaction parameters in pitzer.dat.) The parameters for the apparent volume (-Vm), the 
-	diffusion coefficient (-Dw) and the viscosity of CO32- and HCO3- were adapted using measured 
+	Removed the NaCO3- species in PHREEQC.dat since it is not necessary for the calculation of 
+	the specific conductance (SC) and its origin is unknown. 
+	
+	Defined parameters in the -analytical_expression, -gamma, -dw, -Vm and -viscosity for 
+	the NaHCO3 species in phreeqc.dat and Amm.dat, using the data in Appelo, 2015, Appl. Geochem. 
+	55, 62-71. (These data were used for defining interaction parameters in 
+	pitzer.dat.) The parameters for the apparent volume (-Vm), the 	diffusion 
+	coefficient (-Dw) and the viscosity of CO3-2 and HCO3- were adapted using measured 	
 	data of density, conductance and viscosity of binary solutions.
 
 	The viscosity of the solution at P, T is now calculated and printed in the output file, and can 
@@ -81,7 +130,9 @@ Version @PHREEQC_VER@: @PHREEQC_DATE@
 	temperature and pressure of the solution, mi is the molality of species i, made dimensionless 
 	by dividing by 1 molal, and zi is the absolute charge number. A is derived from Debye-H�ckel 
 	theory, and fan, B, D and n are coefficients that incorporate volume, ionic strength and 
-	temperature effects. The coefficients are:
+	temperature effects. 
+	
+	The coefficients are:
 
 		B = b0 + b1 exp(-b2 tC)
 		
@@ -99,7 +150,8 @@ Version @PHREEQC_VER@: @PHREEQC_DATE@
 
 		n = ((1 + fI)^d3 + ((zi^2 + zi) / 2 * mi)^d3 / (2 + fI)
 		
-	where fI averages ionic strength effects and d3 is a parameter.
+	where fI averages ionic strength effects and d3 is a coefficient.
+	
 	The coefficients are fitted on measured viscosities of binary solutions and entered 
 	with item -viscosity under keyword SOLUTION_SPECIES, for example for H+:
 
@@ -111,8 +163,10 @@ Version @PHREEQC_VER@: @PHREEQC_DATE@
 	When the solute concentrations are seawater-like or higher, the viscosity is different 
 	from pure water (see figure at). To obtain a valid model for natural waters with phreeqc.dat, 
 	the complexes of SO42- with the major cations were redefined, as noted above.
-	The A parameter in the Jones-Dole equation needs temperature dependent diffusion coefficients of the species, and therefore the parameters for calculating the I and T dependency of the diffusion coefficients (-dw parameters of SOLUTION_SPECIES) were refitted for SO42- and CO32- species.
-	Example files are in c:\phreeqc\viscosity. 	
+	The A parameter in the Jones-Dole equation needs temperature dependent diffusion coefficients 
+	of the species, and therefore the parameters for calculating the I and T dependency of the 
+	diffusion coefficients (-dw parameters of SOLUTION_SPECIES) were refitted for SO42- and CO32- 
+	species. Example files are available at http://hydrochemistry.eu.
 
 	Implicit calculations with option -fix_current will now account for changing concentrations in 
 	the boundary solutions of the column.
@@ -146,7 +200,8 @@ Version @PHREEQC_VER@: @PHREEQC_DATE@
 	The temperature correction is always applied in multicomponent, diffusive transport and for 
 	calculating the viscosity.
 
-	The ionic strength correction is for electromigration calculations (Appelo, 2017, CCR 101, 102). The correction is applied when the option is set true in TRANSPORT, item -multi_D:
+	The ionic strength correction is for electromigration calculations (Appelo, 2017, CCR 101, 102). 
+	The correction is applied when the option is set true in TRANSPORT, item -multi_D:
 		-multi_d true 1e-9 0.3 0.05 1.0 true # multicomponent diffusion
 		
 	# true/false, default tracer diffusion coefficient (Dw = 1e-9 m2/s) in water at 25 �C (used in 

From ad2440a3b6a8cb5724c3c71f97a948cb519ced57 Mon Sep 17 00:00:00 2001
From: David Parkhurst <dlparkhurst@gmail.com>
Date: Sun, 14 Apr 2024 17:45:26 -0600
Subject: [PATCH 134/384] Tony changes 20240414, with correction to CH4 Vm.
 Changes to src. seaw_SC expanded.

---
 Amm.dat     | 57 ++++++++++++++++++++++++++------------------------
 phreeqc.dat | 60 ++++++++++++++++++++++++++++-------------------------
 pitzer.dat  | 15 +++++++++-----
 3 files changed, 72 insertions(+), 60 deletions(-)

diff --git a/Amm.dat b/Amm.dat
index 569be7ef..b1d6a9d9 100644
--- a/Amm.dat
+++ b/Amm.dat
@@ -63,14 +63,17 @@ SOLUTION_SPECIES
 H+ = H+
 	-gamma	9.0     0
 	-viscosity  9.35e-2  -8.31e-2  2.487e-2  4.49e-4  2.01e-2  1.570 # for viscosity parameters see ref. 4
-	-dw	9.31e-9  838  16.315  0.809  2.376  24.01 # The dw parameters are defined in ref. 3.
-#		Dw(25 C) dw_T  a    a2  visc   a3
-# Dw(TK) = 9.31e-9 * exp(838 / TK - 838 / 298.15) * viscos_0_25 / viscos_0_tc * (viscos_0_tc / viscos)^2.353
+	-dw	9.31e-9  838  16.315  0.809  2.376  24.01  0
+#		Dw(25 C) dw_T  a      a2      visc   a3    a_v_dif
+# Dw(TK) = 9.31e-9 * exp(838 / TK - 838 / 298.15) * viscos_0_25 / viscos_0_tc
+# a = DH ion size, a2 = exponent, visc = viscosity exponent, a3(H+) = 24.01 = new dw calculation from A.D. 2024, a_v_dif = exponent in (viscos_0_tc / viscos)^a_v_dif
 
-# a = DH ion size, a2 = exponent, visc = viscosity exponent, a3(H+) = 24.01 = new dw calculation from A.D. 2024
+# For SC, Dw(TK) *=  (viscos_0_tc / viscos)^2.376
 # a3 > 5 or a3 = 0 or not defined ? ka = DH_B * a * (1 + (vm - v0))^a2 * mu^0.5, in Debye-Onsager eqn.
 # a3 = -10 ? ka = DH_B * a * mu^a2  (Define a3 = -10) (not used in this database.)
 # -3 < a3 < 4 ? ka = DH_B * a2 * mu^0.5 / (1 + mu^a3), Appelo, 2017: Dw(I) = Dw(TK) * exp(-a * DH_A * z * sqrt_mu / (1 + ka)) (Sr+2 in this database)
+
+# If a_v_dif <> 0, Dw(TK) *= (viscos_0_tc / viscos)^a_v_dif in TRANSPORT.
 e- = e-
 H2O = H2O
 	-dw	2.299e-9  -254
@@ -141,9 +144,9 @@ CO3-2 = CO3-2
 	-dw	0.955e-9  -103  2.246  7.13e-2  0.3686
 SO4-2 = SO4-2
 	-gamma  5.0	-0.04
-	-Vm	-7.77  43.17  141.1  -42.45  3.794  1.40e-2  0  100.9  -5.713e-2  1.011e-4 # with analytical_expressions for log K of NaSO4-, KSO4- & MgSO4, 0 - 200 oC
-	-viscosity  -0.7887  0.813  1.86e-3   1.27e-3   -1.38e-2  4.668  -9.86e-2
-	-dw	1.07e-9  -109  17
+	-Vm  -7.77  43.17  176  -51.45  3.794  0  42.99  -541  -0.145  0.45 # with analytical_expressions for log K of NaSO4-, KSO4- & MgSO4, 0 - 200 oC
+	-viscosity  -0.30  0.501  2.57e-3  0.195  3.14e-2  2.015  0.605
+	-dw	1.07e-9  -114  17  6.02e-2  4.94e-2
 NO3- = NO3-
 	-gamma	3.0	0
 	-Vm	6.32  6.78  0  -3.06  0.346  0  0.93  0  -0.012  1
@@ -151,7 +154,7 @@ NO3- = NO3-
 	-dw	1.90e-9  104  1.11
 AmmH+ = AmmH+
 	-gamma	2.5	0
-	-Vm	4.837  2.345  5.522  -2.88 1.096  3  -1.456  75.0  7.17e-3  1
+	-Vm	5.35  2.345  3.72  -2.88 1.55  2.5  -4.54  217  2.344e-2  0.569
 	-viscosity  9.9e-2  -0.159  1.36e-2  6.51e-3  3.21e-2  0.972
 	-dw	1.98e-9  178  3.747  0  1.220
 H3BO3 = H3BO3
@@ -245,7 +248,7 @@ CO3-2 + 2 H+ = CO2 + H2O
 CO3-2 + 10 H+ + 8 e- = CH4 + 3 H2O
 	-log_k  41.071
 	-delta_h -61.039 kcal
-	-Vm	.01  -1.11  0  -1.85  -1.50 # Hnedkovsky et al., 1996, JCT 28, 125
+	-Vm	9.01  -1.11  0  -1.85  -1.50 # Hnedkovsky et al., 1996, JCT 28, 125
 	-dw	1.85e-9
 SO4-2 + H+ = HSO4-
 	-log_k	1.988;  -delta_h 3.85	kcal
@@ -308,10 +311,10 @@ AmmH+ = Amm + H+
 #	  -Vm	4.837  2.345  5.522  -2.88 1.096  3  -1.456  75.0  7.17e-3  1
 AmmH+ + SO4-2 = AmmHSO4-
 	-gamma	6.54	-0.08
-	-log_k	1.106;	-delta_h  4.30 kcal # 1.1311278E+01 kcal
-	-Vm	11.35  0  -7.6971  0  3.531  0  7.608  0  0  0.410
-	-viscosity  0.424  -0.641  0.108  7.3e-3  -3.39e-2  1.724  0.758
-	-dw	1.35e-9  500  12.50  3.0
+	-log_k	1.106;	-delta_h  4.30 kcal
+	-Vm	-3.23  0  -68.42  0  -14.27  0  68.51  0  -0.4099  0.2339
+	-viscosity  0.24  0  0  3.3e-3  -0.10  0.528  0.748
+	-dw	1.35e-9  500  12.50  3.0  -1
 H3BO3 = H2BO3- + H+
 	-log_k  -9.24
 	-delta_h 3.224  kcal
@@ -409,16 +412,16 @@ Mg+2 + SO4-2 = MgSO4
 	-gamma	0  0.20
 	-log_k	2.42; -delta_h  19.0 kJ
 	-analytical_expression  0  9.64e-3  -136 # mean salt gamma from Pitzer.dat and epsomite/hexahydrite/kieserite solubilities, 0 - 200 oC
-	-Vm	14.19  -24.43  -30.57  0  1.194  0  0  0  0  0
-	-viscosity  -0.5787  0.8305  0  0.2147  -1.06e-4  1.202  0
+	-Vm	8.65  -10.21  29.58  -18.60  1.061
+	-viscosity  0.318  -5.4e-4  -3.42e-2  0.708  3.70e-3  0.696
 	-dw	4.45e-10
 SO4-2 + MgSO4 = Mg(SO4)2-2
 	-gamma  7  0.047
 	-log_k  0.52; -delta_h  -13.6 kJ
 	-analytical_expression  0  -1.51e-3  0  0  8.604e4 # mean salt gamma from Pitzer.dat and epsomite/hexahydrite/kieserite solubilities, 0 - 200 oC
-	-Vm	27.34  -30  -26.79  0  1.75e-2  0  0.4148  -0.6003  0  0
-	-viscosity  -6.34e-2  5e-4  -5.09e-2  0.1974  1.65e-2  1.568  0
-	-dw	0.99e-9  -200  17  4  1.1758
+	-Vm	-8.14  -62.20  -15.96  3.29  -3.01  0  150  0  0.153  3.79e-2
+	-viscosity  -0.169  5e-4  -5.69e-2  0.110  2.03e-3  2.027  -1e-3
+	-dw	0.845e-9  -200  8.0  0  0.965
 Mg+2 + PO4-3 = MgPO4-
 	-log_k  6.589
 	-delta_h 3.10   kcal
@@ -438,8 +441,8 @@ Mg+2 + F- = MgF+
 Na+ + OH- = NaOH
 	-log_k  -10 # remove this complex
 Na+ + HCO3- = NaHCO3
-	-log_k  -0.06; -delta_h  23 kJ
-	-gamma	0  0.1
+	-log_k  -0.06; -delta_h  21 kJ
+	-gamma	0  0.2
 	-Vm	7.95  0  0  0  0.609
 	-viscosity  -4e-2  -2.717  1.67e-5
 	-dw	6.73e-10
@@ -447,9 +450,9 @@ Na+ + SO4-2 = NaSO4-
 	-gamma 5.5  0
 	-log_k	0.6; -delta_h -14.4 kJ
 	-analytical_expression  255.903  0.10057  0  -1.11138e2  -8.5983e5 # mirabilite/thenardite solubilities, 0 - 200 oC
-	-Vm	1e-5  20.45  0  -3.75  2.433  0  6.106  0  -1.05e-2  0.6604
-	-viscosity  -1.045  1.215  2.32e-4  4.82e-2  2.67e-2  1.634  0
-	-dw	1.13e-9  -98  13.13  0.627  0.6047
+	-Vm	1.99  -10.78  21.88  -12.70  1.601  5  32.38  501  1.565e-2  0.2325
+	-viscosity  0.20  -5.93e-2  -4.0e-4  8.46e-3  1.78e-3  2.308  -0.208
+	-dw	1.13e-9  -23  8.50  0.392  0.521
 Na+ + HPO4-2 = NaHPO4-
 	-log_k  0.29
 	-gamma  5.4	0
@@ -466,9 +469,9 @@ K+ + SO4-2 = KSO4-
 	-gamma	5.4  0.19
 	-log_k	0.6; -delta_h -10.4 kJ
 	-analytical_expression  -3.0246  9.986e-3  0  0   1.093e5 # arcanite solubility, 0 - 200 oC
-	-Vm	1e-5  -30  -113.5  21.88  1.5  0  114.0  0  -0.1241  2.281e-2
-	-viscosity  -0.4572  0.7833  7e-4  -1.014  4.60e-3  0.5757  -0.224
-	-dw	0.85e-9  200  10.66  0  1.80
+	-Vm	13.48  -18.03  61.74  -19.60  2.046  5.4  -17.32  0  0.1522  1.919
+	-viscosity  -1.0  1.06  1e-4  -0.464  3.78e-2  0.539  -0.690
+	-dw	0.90e-9  63  8.48  0  1.80
 K+ + HPO4-2 = KHPO4-
 	-log_k  0.29
 	-gamma  5.4	0
@@ -2014,7 +2017,7 @@ Pyrolusite
 110 moles = 2e-3 * 6.98e-5 * (1 - sr_pl) * TIME
 200 SAVE moles * SOLN_VOL
   -end
-  
+
 Albite_PK # Palandri and Kharaka, 2004
 10 if parm(1) = 1 then affinity = 1 else affinity = 1 - SR("Albite") : if affinity < parm(1) then SAVE 0 : END
 20 put(affinity, -99, 1) # store value in memory
diff --git a/phreeqc.dat b/phreeqc.dat
index d632cbd4..81550e9e 100644
--- a/phreeqc.dat
+++ b/phreeqc.dat
@@ -63,14 +63,17 @@ SOLUTION_SPECIES
 H+ = H+
 	-gamma	9.0     0
 	-viscosity  9.35e-2  -8.31e-2  2.487e-2  4.49e-4  2.01e-2  1.570 # for viscosity parameters see ref. 4
-	-dw	9.31e-9  838  16.315  0.809  2.376  24.01 # The dw parameters are defined in ref. 3.
-#		Dw(25 C) dw_T  a    a2  visc   a3
-# Dw(TK) = 9.31e-9 * exp(838 / TK - 838 / 298.15) * viscos_0_25 / viscos_0_tc * (viscos_0_tc / viscos)^2.353
+	-dw	9.31e-9  838  16.315  0.809  2.376  24.01  0
+#		Dw(25 C) dw_T  a      a2      visc   a3    a_v_dif
+# Dw(TK) = 9.31e-9 * exp(838 / TK - 838 / 298.15) * viscos_0_25 / viscos_0_tc
+# a = DH ion size, a2 = exponent, visc = viscosity exponent, a3(H+) = 24.01 = new dw calculation from A.D. 2024, a_v_dif = exponent in (viscos_0_tc / viscos)^a_v_dif
 
-# a = DH ion size, a2 = exponent, visc = viscosity exponent, a3(H+) = 24.01 = new dw calculation from A.D. 2024
+# For SC, Dw(TK) *=  (viscos_0_tc / viscos)^2.376
 # a3 > 5 or a3 = 0 or not defined ? ka = DH_B * a * (1 + (vm - v0))^a2 * mu^0.5, in Debye-Onsager eqn.
 # a3 = -10 ? ka = DH_B * a * mu^a2  (Define a3 = -10) (not used in this database.)
 # -3 < a3 < 4 ? ka = DH_B * a2 * mu^0.5 / (1 + mu^a3), Appelo, 2017: Dw(I) = Dw(TK) * exp(-a * DH_A * z * sqrt_mu / (1 + ka)) (Sr+2 in this database)
+
+# If a_v_dif <> 0, Dw(TK) *= (viscos_0_tc / viscos)^a_v_dif in TRANSPORT.
 e- = e-
 H2O = H2O
 	-dw	2.299e-9  -254
@@ -141,9 +144,9 @@ CO3-2 = CO3-2
 	-dw	0.955e-9  -103  2.246  7.13e-2  0.3686
 SO4-2 = SO4-2
 	-gamma  5.0	-0.04
-	-Vm	-7.77  43.17  141.1  -42.45  3.794  1.40e-2  0  100.9  -5.713e-2  1.011e-4 # with analytical_expressions for log K of NaSO4-, KSO4- & MgSO4, 0 - 200 oC
-	-viscosity  -0.7887  0.813  1.86e-3   1.27e-3   -1.38e-2  4.668  -9.86e-2
-	-dw	1.07e-9  -109  17
+	-Vm  -7.77  43.17  176  -51.45  3.794  0  42.99  -541  -0.145  0.45 # with analytical_expressions for log K of NaSO4-, KSO4- & MgSO4, 0 - 200 oC
+	-viscosity  -0.30  0.501  2.57e-3  0.195  3.14e-2  2.015  0.605
+	-dw	1.07e-9  -114  17  6.02e-2  4.94e-2
 NO3- = NO3-
 	-gamma	3.0	0
 	-Vm	6.32  6.78  0  -3.06  0.346  0  0.93  0  -0.012  1
@@ -151,7 +154,7 @@ NO3- = NO3-
 	-dw	1.90e-9  104  1.11
 #AmmH+ = AmmH+
 #	-gamma	2.5	0
-#	-Vm	4.837  2.345  5.522  -2.88 1.096  3  -1.456  75.0  7.17e-3  1
+#	-Vm	5.35  2.345  3.72  -2.88 1.55  2.5  -4.54  217  2.344e-2  0.569
 #	-viscosity  9.9e-2  -0.159  1.36e-2  6.51e-3  3.21e-2  0.972
 #	-dw	1.98e-9  178  3.747  0  1.220
 H3BO3 = H3BO3
@@ -245,7 +248,7 @@ CO3-2 + 2 H+ = CO2 + H2O
 CO3-2 + 10 H+ + 8 e- = CH4 + 3 H2O
 	-log_k  41.071
 	-delta_h -61.039 kcal
-	-Vm	.01  -1.11  0  -1.85  -1.50 # Hnedkovsky et al., 1996, JCT 28, 125
+	-Vm	9.01  -1.11  0  -1.85  -1.50 # Hnedkovsky et al., 1996, JCT 28, 125
 	-dw	1.85e-9
 SO4-2 + H+ = HSO4-
 	-log_k	1.988;  -delta_h 3.85	kcal
@@ -298,7 +301,7 @@ NO3- + 10 H+ + 8 e- = NH4+ + 3 H2O
 	-log_k	119.077
 	-delta_h -187.055	kcal	
 	-gamma	2.5	0
-	-Vm	4.837  2.345  5.522  -2.88 1.096  3  -1.456  75.0  7.17e-3  1
+	-Vm	5.35  2.345  3.72  -2.88 1.55  2.5  -4.54  217  2.344e-2  0.569
 	-viscosity  9.9e-2  -0.159  1.36e-2  6.51e-3  3.21e-2  0.972
 	-dw	1.98e-9  178  3.747  0  1.220
 
@@ -317,10 +320,11 @@ NH4+ = NH3 + H+
 #	  -Vm	4.837  2.345  5.522  -2.88 1.096  3  -1.456  75.0  7.17e-3  1
 #AmmH+ + SO4-2 = AmmHSO4-
 NH4+ + SO4-2 = NH4SO4-
-	-log_k	1.106;	-delta_h  4.30 kcal # 1.1311278E+01 kcal
-	-Vm	11.35  0  -7.6971  0  3.531  0  7.608  0  0  0.410
-	-viscosity  0.424  -0.641  0.108  7.3e-3  -3.39e-2  1.724  0.758
-	-dw	1.35e-9  500  12.50  3.0
+	-gamma	6.54	-0.08
+	-log_k	1.106;	-delta_h  4.30 kcal
+	-Vm	-3.23  0  -68.42  0  -14.27  0  68.51  0  -0.4099  0.2339
+	-viscosity  0.24  0  0  3.3e-3  -0.10  0.528  0.748
+	-dw	1.35e-9  500  12.50  3.0  -1
 H3BO3 = H2BO3- + H+
 	-log_k  -9.24
 	-delta_h 3.224  kcal
@@ -418,16 +422,16 @@ Mg+2 + SO4-2 = MgSO4
 	-gamma	0  0.20
 	-log_k	2.42; -delta_h  19.0 kJ
 	-analytical_expression  0  9.64e-3  -136 # mean salt gamma from Pitzer.dat and epsomite/hexahydrite/kieserite solubilities, 0 - 200 oC
-	-Vm	14.19  -24.43  -30.57  0  1.194  0  0  0  0  0
-	-viscosity  -0.5787  0.8305  0  0.2147  -1.06e-4  1.202  0
+	-Vm	8.65  -10.21  29.58  -18.60  1.061
+	-viscosity  0.318  -5.4e-4  -3.42e-2  0.708  3.70e-3  0.696
 	-dw	4.45e-10
 SO4-2 + MgSO4 = Mg(SO4)2-2
 	-gamma  7  0.047
 	-log_k  0.52; -delta_h  -13.6 kJ
 	-analytical_expression  0  -1.51e-3  0  0  8.604e4 # mean salt gamma from Pitzer.dat and epsomite/hexahydrite/kieserite solubilities, 0 - 200 oC
-	-Vm	27.34  -30  -26.79  0  1.75e-2  0  0.4148  -0.6003  0  0
-	-viscosity  -6.34e-2  5e-4  -5.09e-2  0.1974  1.65e-2  1.568  0
-	-dw	0.99e-9  -200  17  4  1.1758
+	-Vm	-8.14  -62.20  -15.96  3.29  -3.01  0  150  0  0.153  3.79e-2
+	-viscosity  -0.169  5e-4  -5.69e-2  0.110  2.03e-3  2.027  -1e-3
+	-dw	0.845e-9  -200  8.0  0  0.965
 Mg+2 + PO4-3 = MgPO4-
 	-log_k  6.589
 	-delta_h 3.10   kcal
@@ -447,8 +451,8 @@ Mg+2 + F- = MgF+
 Na+ + OH- = NaOH
 	-log_k  -10 # remove this complex
 Na+ + HCO3- = NaHCO3
-	-log_k  -0.06; -delta_h  23 kJ
-	-gamma	0  0.1
+	-log_k  -0.06; -delta_h  21 kJ
+	-gamma	0  0.2
 	-Vm	7.95  0  0  0  0.609
 	-viscosity  -4e-2  -2.717  1.67e-5
 	-dw	6.73e-10
@@ -456,9 +460,9 @@ Na+ + SO4-2 = NaSO4-
 	-gamma 5.5  0
 	-log_k	0.6; -delta_h -14.4 kJ
 	-analytical_expression  255.903  0.10057  0  -1.11138e2  -8.5983e5 # mirabilite/thenardite solubilities, 0 - 200 oC
-	-Vm	1e-5  20.45  0  -3.75  2.433  0  6.106  0  -1.05e-2  0.6604
-	-viscosity  -1.045  1.215  2.32e-4  4.82e-2  2.67e-2  1.634  0
-	-dw	1.13e-9  -98  13.13  0.627  0.6047
+	-Vm	1.99  -10.78  21.88  -12.70  1.601  5  32.38  501  1.565e-2  0.2325
+	-viscosity  0.20  -5.93e-2  -4.0e-4  8.46e-3  1.78e-3  2.308  -0.208
+	-dw	1.13e-9  -23  8.50  0.392  0.521
 Na+ + HPO4-2 = NaHPO4-
 	-log_k  0.29
 	-gamma  5.4	0
@@ -475,9 +479,9 @@ K+ + SO4-2 = KSO4-
 	-gamma	5.4  0.19
 	-log_k	0.6; -delta_h -10.4 kJ
 	-analytical_expression  -3.0246  9.986e-3  0  0   1.093e5 # arcanite solubility, 0 - 200 oC
-	-Vm	1e-5  -30  -113.5  21.88  1.5  0  114.0  0  -0.1241  2.281e-2
-	-viscosity  -0.4572  0.7833  7e-4  -1.014  4.60e-3  0.5757  -0.224
-	-dw	0.85e-9  200  10.66  0  1.80
+	-Vm	13.48  -18.03  61.74  -19.60  2.046  5.4  -17.32  0  0.1522  1.919
+	-viscosity  -1.0  1.06  1e-4  -0.464  3.78e-2  0.539  -0.690
+	-dw	0.90e-9  63  8.48  0  1.80
 K+ + HPO4-2 = KHPO4-
 	-log_k  0.29
 	-gamma  5.4	0
@@ -2026,7 +2030,7 @@ Pyrolusite
 110 moles = 2e-3 * 6.98e-5 * (1 - sr_pl) * TIME
 200 SAVE moles * SOLN_VOL
   -end
-  
+
 Albite_PK # Palandri and Kharaka, 2004
 10 if parm(1) = 1 then affinity = 1 else affinity = 1 - SR("Albite") : if affinity < parm(1) then SAVE 0 : END
 20 put(affinity, -99, 1) # store value in memory
diff --git a/pitzer.dat b/pitzer.dat
index 4d86d0da..4b40edcb 100644
--- a/pitzer.dat
+++ b/pitzer.dat
@@ -36,12 +36,17 @@ Ntg		Ntg	0	Ntg		28.0134 # N2 gas
 SOLUTION_SPECIES
 H+ = H+
 	-viscosity  9.35e-2  -8.31e-2  2.487e-2  4.49e-4  2.01e-2  1.570 # for viscosity parameters see ref. 4
-	-dw	9.31e-9  823  5.314  0  3.0  24.01 # The dw parameters are # Dw(TK) = 9.31e-9 * exp(823 / TK - 823 / 298.15) * viscos_0_25 / viscos_0_tc * (viscos_0_tc / viscos)^3.0
+	-dw	9.31e-9  823  5.314  0  3.0  24.01  0
+#		Dw(25 C) dw_T  a     a2 visc  a3    a_v_dif
+# Dw(TK) = 9.31e-9 * exp(823 / TK - 823 / 298.15) * viscos_0_25 / viscos_0_tc
+# a = DH ion size, a2 = exponent, visc = viscosity exponent, a3(H+) = 24.01 = new dw calculation from A.D. 2024, a_v_dif = exponent in (viscos_0_tc / viscos)^a_v_dif
 
-# a = DH ion size, a2 = exponent, visc = viscosity exponent, a3(H+) = 24.01 = new dw calculation from A.D. 2024
+# For SC, Dw(TK) *=  (viscos_0_tc / viscos)^3.0
 # a3 > 5 or a3 = 0 or not defined ? ka = DH_B * a * (1 + (vm - v0))^a2 * mu^0.5 in DHO eqn.
 # a3 = -10 ? ka = DH_B * a * mu^a2 in DHO.  (Define a3 = -10.)
 # -5 < a3 < 5 ? ka = DH_B * a2 * mu^0.5 / (1 + mu^a3), Appelo, 2017: Dw(I) = Dw(TK) * exp(-a * DH_A * z * sqrt_mu / (1 + ka))
+
+# If a_v_dif <> 0, Dw(TK) *= (viscos_0_tc / viscos)^a_v_dif in TRANSPORT.
 e- = e-
 H2O = H2O
 	-dw	2.299e-9  -254
@@ -90,9 +95,9 @@ CO3-2 = CO3-2
 	-viscosity  0  0.296  3.63e-2  2e-4  -1.90e-2  1.881  -1.754
 	-dw  0.955e-9  -60  2.257  0.1022  0.4136
 SO4-2 = SO4-2
-	-Vm  -7.77  43.17  141.1  -42.45  3.794  0.3377  -2.6556  352.2  1.647e-3  0.3786
-	-viscosity  -1.11e-2  0.1534  1.72e-2  4.45e-4  2.03e-2  2.986  0.248
-	-dw	1.07e-9  -68  0.3946  0.9106  0.8941
+	-Vm  -7.77  43.17  176  -51.45  3.794  0  4.97  20.5  -5.77e-2  0.45
+	-viscosity  -4.10e-2  0.1735  1.308e-2  2.16e-4  2.83e-2  3.375  0.210
+	-dw	1.07e-9  -63  0.397  0.982  1.01
 B(OH)3 = B(OH)3
 	-Vm	7.0643   8.8547   3.5844   -3.1451 -.2000  # supcrt
 	-dw	1.1e-9

From fbe17c9e10e5d468a074faab593e07b63dda68fe Mon Sep 17 00:00:00 2001
From: David Parkhurst <dlparkhurst@gmail.com>
Date: Sun, 14 Apr 2024 18:23:10 -0600
Subject: [PATCH 135/384] Tony's update to example 21

---
 ex21     |  46 +++---
 ex21.out | 496 +++++++++++++++----------------------------------------
 radial   | 110 ++++--------
 3 files changed, 194 insertions(+), 458 deletions(-)

diff --git a/ex21 b/ex21
index 28d33213..61947398 100644
--- a/ex21
+++ b/ex21
@@ -1,6 +1,9 @@
+#DATABASE ../database/phreeqc.dat
 TITLE Diffusion through Opalinus Clay in a radial diffusion cell, Appelo, Van Loon and Wersin, 2010, GCA 74, 1201
+# NEW: viscosity effects in solution and Donnan EDL, (and, possibly correct co-ion in Donnan layer to the DLVO values)
+
+KNOBS; -tol 1e-16; -diagonal_scale true
 
-KNOBS; -tol 1e-16
 SOLUTION_MASTER_SPECIES
 # element   species   alk gfw_formula element_gfw
   Hto       Hto       0.0   20        20
@@ -8,14 +11,14 @@ SOLUTION_MASTER_SPECIES
   Cl_tr     Cl_tr-    0.0   36        36
   Cs        Cs+       0.0  132.905   132.905
 SOLUTION_SPECIES
-  Hto = Hto;        log_k 0; -gamma 1e6 0;     -dw 2.236e-9
-  # Na_tr+ = Na_tr+;  log_k 0; -gamma 4.0 0.075; -dw 1.33e-9; -erm_ddl 1.23
-  # Cl_tr- = Cl_tr-;  log_k 0; -gamma 3.5 0.015; -dw 1.31e-9 # dw = dw(water) / 1.55 = 2.03e-9 / 1.55
-  # Cs+ = Cs+;        log_k 0; -gamma 3.5 0.015; -dw 2.07e-9; -erm_ddl 1.23
-# adapted for the harmonic mean calc's in version 3.4.2
-  Na_tr+ = Na_tr+;  log_k 0; -gamma 4.0 0.075; -dw 1.33e-9; -erm_ddl 1.6
-  Cl_tr- = Cl_tr-;  log_k 0; -gamma 3.5 0.015; -dw 1.18e-9 # dw = dw(water) / 1.72 = 2.03e-9 / 1.72
-  Cs+ = Cs+;        log_k 0; -gamma 3.5 0.015; -dw 2.07e-9; -erm_ddl 1.6
+# start with finding tortuosity from HTO
+  Hto = Hto;        log_k 0; -gamma 1e5   0; -dw 2.3e-9 0 0 0 0 0 0.5 # diffusion coefficient is multiplied by (viscos_0 /viscos)^0.5
+# estimate f_free and f_DL_charge, increase tortuosity  
+  Cl_tr- = Cl_tr-;  log_k 0; -gamma 3.5 0.015; -dw 1.17e-9  0 0 0 0 0 0.5 # increase tortuosity for anions: 2.03e-9 / 1.73
+# use erm_ddl to fit Na
+  Na_tr+ = Na_tr+;  log_k 0; -gamma 4.0 0.075; -dw 1.33e-9  0 0 0 0 0 0.5 ; -erm_ddl 1.39 
+# use interlayer diffusion to fit Cs
+  Cs+ = Cs+;        log_k 0; -gamma 3.5 0.015; -dw 2.07e-9  0 0 0 0 0 0.5 ; -erm_ddl 1.39
 SURFACE_MASTER_SPECIES
   Su_fes Su_fes-   # Frayed Edge Sites
   Su_ii Su_ii-     # Type II sites of intermediate strength
@@ -49,7 +52,7 @@ SOLUTION 3 tracer solution
   pH 7.6; pe 14 O2(g) -1.0; temp 23
   Na 240; K 1.61; Mg 16.9; Ca 25.8; Sr 0.505
   Cl 300; S(6) 14.1; Fe(2) 0.0; Alkalinity 0.476
-# uncomment tracer concentrations and kg water 1 by 1...
+# uncomment tracer concentrations and kg water 1 by 1... (the experimental water volumes are different)
   Hto 1.14e-6;   -water 0.2
  # Cl_tr 2.505e-2; -water 0.502
  # Cs 1; Na_tr 1.87e-7; -water 1.02
@@ -79,7 +82,9 @@ USER_PUNCH
 # 140  CEC = 0.12 * rho_b_eps   # CEC / (eq/L porewater)
  # adapted for the harmonic mean calc's in version 3.4.2
 140  CEC = 0.09 * rho_b_eps   # CEC / (eq/L porewater)
-150  A_por = 37e3 * rho_b_eps # pore surface area / (m²/L porewater)
+150  A_por = 37e3 * rho_b_eps # pore surface area / (m�/L porewater)
+151  correct_$  = ' false'
+# 152  correct_$ =  ' true' # if 'true' correct the co-ion concentrations in the Donnan volume
 
 160  DIM tracer$(4), exp_time(4), scale_y1$(4), scale_y2$(4), profile_y1$(4), profile_y2$(4)
 170  DATA 'Hto', 'Cl_tr', 'Na_tr', 'Cs'
@@ -101,20 +106,19 @@ USER_PUNCH
 310  READ profile_y2$(1), profile_y2$(2), profile_y2$(3), profile_y2$(4)
 
      # Define model parameters...
-350  Dw = 2.5e-9              # default tracer diffusion coefficient / (m²/s)
+350  Dw = 2.5e-9              # default tracer diffusion coefficient / (m�/s)
 360  nfilt1 = 1               # number of cells in filter 1
 370  nfilt2 = 1               # number of cells in filter 2
 380  nclay = 11               # number of clay cells
-390  f_free = 0.117           # fraction of free pore water (0.01 - 1)
+390  f_free = 0.02           # fraction of free pore water (0.01 - 1)
 400  f_DL_charge = 0.45       # fraction of CEC charge in electrical double layer
-410  tort_n = -0.99           # exponent in Archie's law, -1.045 without filters
+# 400  f_free = 0.1 : f_DL_charge = 0.47  # higher f_free ===> higher f_DL_charge, found from Cl- and Na+
+410  tort_n = -0.975           # exponent in Archie's law, found from HTO
 420  G_clay = por_clay^tort_n # geometrical factor
-430  interlayer_D$ = 'false'  # 'true' or 'false' for interlayer diffusion
-# 440  G_IL = 700               # geometrical factor for clay interlayers
- # adapted for the harmonic mean calc's in version 3.4.2
-440  G_IL = 1300               # geometrical factor for clay interlayers
+430  interlayer_D$ = 'true'  # 'true' or 'false' for interlayer diffusion
+440  G_IL = 1300               # geometrical factor for clay interlayers... the initial rise of Cs suggests stagnant water, see Appelo et al for the calculation
 450  punch_time = 60 * 60 * 6 # punch time / seconds
-460  profile$ = 'true'        # 'true' or 'false' for c/x profile visualization
+460  profile$ = 'false'        # 'true' or 'false' for c/x profile visualization
 470  IF nfilt1 = 0 THEN thickn_filter1 = 0
 480  IF nfilt2 = 0 THEN thickn_filter2 = 0
 
@@ -165,7 +169,7 @@ USER_PUNCH
 900    punch nl$ + ' Su_ ' + TRIM(STR$(f_DL_charge * CEC * V_water)) + STR$(A_por) + ' ' + STR$(V_water)
 910    punch nl$ + ' Su_ii ' + TRIM(STR$(7.88e-4 * rho_b_eps * V_water))
 920    punch nl$ + ' Su_fes ' + TRIM(STR$(7.4e-5 * rho_b_eps * V_water))
-930    IF f_free < 1 THEN punch nl$ + ' -Donnan ' + TRIM(STR$((1 - f_free) * 1e-3 / A_por))
+930    IF f_free < 1 THEN punch nl$ + ' -Donnan ' + TRIM(STR$((1 - f_free) * 1e-3 / A_por)) + ' viscosity calc' + ' correct ' + correct_$
 940    punch nl$ + 'EXCHANGE ' + num$ + ' -equil ' + num$
 950    punch nl$ + ' X ' + TRIM(STR$((1 - f_DL_charge) * CEC * V_water)) + nl$
 960    r1 = r1 + x
@@ -197,7 +201,7 @@ USER_PUNCH
 
      # Define mixing factors for the diffusive flux between cells 1 and 2:
      #    J_12 = -2 * Dw / (x_1 / g_1 + x_2 / g_2) * (c_2 - c_1)
-     # Multiply with dt * A / (V = 1e-3 m³).  (Actual volumes are given with SOLUTION; -water)
+     # Multiply with dt * A / (V = 1e-3 m�).  (Actual volumes are given with SOLUTION; -water)
      # Use harmonic mean: g_1 = por_1 / G_1, g_2 = por_2 / G_2, x_1 = Delta(x_1), etc.
 1400 IF nfilt1 > 0 THEN gf1 = por_filter1 / G_filter1
 1410 IF nfilt2 > 0 THEN gf2 = por_filter2 / G_filter2
diff --git a/ex21.out b/ex21.out
index b97d6ce4..44e054a0 100644
--- a/ex21.out
+++ b/ex21.out
@@ -1,4 +1,4 @@
-   Input file: ../examples/ex21
+   Input file: ex21
   Output file: ex21.out
 Database file: ../database/phreeqc.dat
 
@@ -13,15 +13,18 @@ Reading data base.
 	EXCHANGE_SPECIES
 	SURFACE_MASTER_SPECIES
 	SURFACE_SPECIES
+	CALCULATE_VALUES
 	RATES
 	END
 ------------------------------------
 Reading input data for simulation 1.
 ------------------------------------
 
+	DATABASE ../database/phreeqc.dat
 	TITLE Diffusion through Opalinus Clay in a radial diffusion cell, Appelo, Van Loon and Wersin, 2010, GCA 74, 1201
 	KNOBS
 	 tolerance 1e-16
+	 diagonal_scale true
 	SOLUTION_MASTER_SPECIES
 	  Hto       Hto       0.0   20        20
 	  Na_tr     Na_tr+    0.0   22        22
@@ -30,22 +33,22 @@ Reading input data for simulation 1.
 	SOLUTION_SPECIES
 	  Hto = Hto
 	        log_k 0
-	 gamma 1e6 0
-	     dw 2.236e-9
-	  Na_tr+ = Na_tr+
-	  log_k 0
-	 gamma 4.0 0.075
-	 dw 1.33e-9
-	 erm_ddl 1.6
+	 gamma 1e5   0
+	 dw 2.3e-9 0 0 0 0 0 0.5 # diffusion coefficient is multiplied by (viscos_0 /viscos)^0.5
 	  Cl_tr- = Cl_tr-
 	  log_k 0
 	 gamma 3.5 0.015
-	 dw 1.18e-9 # dw = dw(water) / 1.72 = 2.03e-9 / 1.72
+	 dw 1.17e-9  0 0 0 0 0 0.5 # increase tortuosity for anions: 2.03e-9 / 1.73
+	  Na_tr+ = Na_tr+
+	  log_k 0
+	 gamma 4.0 0.075
+	 dw 1.33e-9  0 0 0 0 0 0.5 
+	 erm_ddl 1.39 
 	  Cs+ = Cs+
 	        log_k 0
 	 gamma 3.5 0.015
-	 dw 2.07e-9
-	 erm_ddl 1.6
+	 dw 2.07e-9  0 0 0 0 0 0.5 
+	 erm_ddl 1.39
 	SURFACE_MASTER_SPECIES
 	  Su_fes Su_fes-   # Frayed Edge Sites
 	  Su_ii Su_ii-     # Type II sites of intermediate strength
@@ -107,15 +110,15 @@ Initial solution 0.	column with only cell 1, two boundary solutions 0 and 2.
 
                                        pH  =   7.000    
                                        pe  =   4.000    
-      Specific Conductance (µS/cm,  25°C)  = 123
-                          Density (g/cm³)  =   0.99708
+     Specific Conductance (µS/cm,  25°C)  = 122
+                         Density (g/cm³)  =   0.99708
                                Volume (L)  =   1.00298
                         Viscosity (mPa s)  =   0.89026
                         Activity of water  =   1.000
                  Ionic strength (mol/kgw)  =   1.000e-03
                        Mass of water (kg)  =   1.000e+00
                  Total alkalinity (eq/kg)  =   1.417e-09
-                         Temperature (°C)  =  25.00
+                        Temperature (°C)  =  25.00
                   Electrical balance (eq)  =  -1.417e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
                                Iterations  =   3
@@ -198,7 +201,8 @@ Reading input data for simulation 2.
 	120  por_clay = 0.159
 	130  rho_b_eps = 2.7 * (1 - por_clay) / por_clay  # clay bulk density / porosity / (kg/L)
 	140  CEC = 0.09 * rho_b_eps   # CEC / (eq/L porewater)
-	150  A_por = 37e3 * rho_b_eps # pore surface area / (m²/L porewater)
+	150  A_por = 37e3 * rho_b_eps # pore surface area / (m�/L porewater)
+	151  correct_$  = ' false'
 	160  DIM tracer$(4), exp_time(4), scale_y1$(4), scale_y2$(4), profile_y1$(4), profile_y2$(4)
 	170  DATA 'Hto', 'Cl_tr', 'Na_tr', 'Cs'
 	180  READ tracer$(1), tracer$(2), tracer$(3), tracer$(4)
@@ -212,18 +216,18 @@ Reading input data for simulation 2.
 	290  READ profile_y1$(1), profile_y1$(2), profile_y1$(3), profile_y1$(4)
 	300  DATA '0 1.2e-9', '0 2.5e-5', '0 6e-10', '0 auto'
 	310  READ profile_y2$(1), profile_y2$(2), profile_y2$(3), profile_y2$(4)
-	350  Dw = 2.5e-9              # default tracer diffusion coefficient / (m²/s)
+	350  Dw = 2.5e-9              # default tracer diffusion coefficient / (m�/s)
 	360  nfilt1 = 1               # number of cells in filter 1
 	370  nfilt2 = 1               # number of cells in filter 2
 	380  nclay = 11               # number of clay cells
-	390  f_free = 0.117           # fraction of free pore water (0.01 - 1)
+	390  f_free = 0.02           # fraction of free pore water (0.01 - 1)
 	400  f_DL_charge = 0.45       # fraction of CEC charge in electrical double layer
-	410  tort_n = -0.99           # exponent in Archie's law, -1.045 without filters
+	410  tort_n = -0.975           # exponent in Archie's law, found from HTO
 	420  G_clay = por_clay^tort_n # geometrical factor
-	430  interlayer_D$ = 'false'  # 'true' or 'false' for interlayer diffusion
-	440  G_IL = 1300               # geometrical factor for clay interlayers
+	430  interlayer_D$ = 'true'  # 'true' or 'false' for interlayer diffusion
+	440  G_IL = 1300               # geometrical factor for clay interlayers... the initial rise of Cs suggests stagnant water, see Appelo et al for the calculation
 	450  punch_time = 60 * 60 * 6 # punch time / seconds
-	460  profile$ = 'true'        # 'true' or 'false' for c/x profile visualization
+	460  profile$ = 'false'        # 'true' or 'false' for c/x profile visualization
 	470  IF nfilt1 = 0 THEN thickn_filter1 = 0
 	480  IF nfilt2 = 0 THEN thickn_filter2 = 0
 	490  IF tot("Hto") > 1e-10 THEN tracer = 1 ELSE      IF tot("Cl_tr") > 1e-10 THEN tracer = 2 ELSE tracer = 3
@@ -264,7 +268,7 @@ Reading input data for simulation 2.
 	900    punch nl$ + ' Su_ ' + TRIM(STR$(f_DL_charge * CEC * V_water)) + STR$(A_por) + ' ' + STR$(V_water)
 	910    punch nl$ + ' Su_ii ' + TRIM(STR$(7.88e-4 * rho_b_eps * V_water))
 	920    punch nl$ + ' Su_fes ' + TRIM(STR$(7.4e-5 * rho_b_eps * V_water))
-	930    IF f_free < 1 THEN punch nl$ + ' -Donnan ' + TRIM(STR$((1 - f_free) * 1e-3 / A_por))
+	930    IF f_free < 1 THEN punch nl$ + ' -Donnan ' + TRIM(STR$((1 - f_free) * 1e-3 / A_por)) + ' viscosity calc' + ' correct ' + correct_$
 	940    punch nl$ + 'EXCHANGE ' + num$ + ' -equil ' + num$
 	950    punch nl$ + ' X ' + TRIM(STR$((1 - f_DL_charge) * CEC * V_water)) + nl$
 	960    r1 = r1 + x
@@ -433,16 +437,16 @@ WARNING: USER_PUNCH: Headings count does not match number of calls to PUNCH.
 
                                        pH  =   7.600    
                                        pe  =  13.120      Equilibrium with O2(g)
-      Specific Conductance (µS/cm,  23°C)  = 28957
-                          Density (g/cm³)  =   1.01168
+     Specific Conductance (µS/cm,  23°C)  = 29068
+                         Density (g/cm³)  =   1.01168
                                Volume (L)  =   0.20146
-                        Viscosity (mPa s)  =   0.96825
+                        Viscosity (mPa s)  =   0.96933
                         Activity of water  =   0.990
-                 Ionic strength (mol/kgw)  =   3.653e-01
+                 Ionic strength (mol/kgw)  =   3.633e-01
                        Mass of water (kg)  =   2.000e-01
-                    Total carbon (mol/kg)  =   4.811e-04
-                       Total CO2 (mol/kg)  =   4.811e-04
-                         Temperature (°C)  =  23.00
+                    Total carbon (mol/kg)  =   4.808e-04
+                       Total CO2 (mol/kg)  =   4.808e-04
+                        Temperature (°C)  =  23.00
                   Electrical balance (eq)  =  -1.312e-04
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.10
                                Iterations  =   6
@@ -454,92 +458,94 @@ WARNING: USER_PUNCH: Headings count does not match number of calls to PUNCH.
                                                Log       Log       Log    mole V
    Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
-   OH-             5.191e-07   3.419e-07    -6.285    -6.466    -0.181     -3.26
-   H+              3.238e-08   2.512e-08    -7.490    -7.600    -0.110      0.00
+   OH-             5.188e-07   3.419e-07    -6.285    -6.466    -0.181     -3.26
+   H+              3.237e-08   2.512e-08    -7.490    -7.600    -0.110      0.00
    H2O             5.551e+01   9.899e-01     1.744    -0.004     0.000     18.06
-C(4)          4.811e-04
-   HCO3-           3.809e-04   2.707e-04    -3.419    -3.568    -0.148     25.73
-   CaHCO3+         3.057e-05   2.214e-05    -4.515    -4.655    -0.140      9.84
-   NaHCO3          2.383e-05   2.891e-05    -4.623    -4.539     0.084     28.00
-   MgHCO3+         2.149e-05   1.449e-05    -4.668    -4.839    -0.171      5.70
-   CO2             1.499e-05   1.585e-05    -4.824    -4.800     0.024     34.33
-   CaCO3           4.767e-06   5.185e-06    -5.322    -5.285     0.037    -14.61
-   MgCO3           1.903e-06   2.070e-06    -5.721    -5.684     0.037    -17.09
-   CO3-2           1.901e-06   4.849e-07    -5.721    -6.314    -0.593     -1.67
-   SrHCO3+         6.993e-07   4.970e-07    -6.155    -6.304    -0.148     (0)  
-   SrCO3           3.448e-08   3.750e-08    -7.462    -7.426     0.037    -14.14
-   (CO2)2          3.964e-12   4.312e-12   -11.402   -11.365     0.037     68.67
+C(4)          4.808e-04
+   HCO3-           3.732e-04   2.653e-04    -3.428    -3.576    -0.148     25.30
+   NaHCO3          3.141e-05   3.713e-05    -4.503    -4.430     0.073     31.75
+   CaHCO3+         3.053e-05   2.211e-05    -4.515    -4.655    -0.140      9.84
+   MgHCO3+         2.162e-05   1.458e-05    -4.665    -4.836    -0.171      5.70
+   CO2             1.470e-05   1.553e-05    -4.833    -4.809     0.024     34.33
+   CaCO3           4.764e-06   5.180e-06    -5.322    -5.286     0.036    -14.61
+   MgCO3           1.916e-06   2.083e-06    -5.718    -5.681     0.036    -17.09
+   CO3-2           1.860e-06   4.753e-07    -5.731    -6.323    -0.593     -1.75
+   SrHCO3+         6.993e-07   4.972e-07    -6.155    -6.303    -0.148     (0)  
+   KHCO3           1.203e-07   1.212e-07    -6.920    -6.916     0.003     41.01
+   SrCO3           3.451e-08   3.752e-08    -7.462    -7.426     0.036    -14.14
+   (CO2)2          3.810e-12   4.142e-12   -11.419   -11.383     0.036     68.67
 Ca            2.580e-02
-   Ca+2            2.384e-02   6.616e-03    -1.623    -2.179    -0.557    -17.02
-   CaSO4           1.923e-03   2.092e-03    -2.716    -2.679     0.037      7.42
-   CaHCO3+         3.057e-05   2.214e-05    -4.515    -4.655    -0.140      9.84
-   CaCO3           4.767e-06   5.185e-06    -5.322    -5.285     0.037    -14.61
-   CaOH+           5.916e-08   4.327e-08    -7.228    -7.364    -0.136     (0)  
-   CaHSO4+         4.591e-10   3.358e-10    -9.338    -9.474    -0.136     (0)  
+   Ca+2            2.427e-02   6.744e-03    -1.615    -2.171    -0.556    -17.03
+   CaSO4           1.495e-03   1.625e-03    -2.825    -2.789     0.036      7.42
+   CaHCO3+         3.053e-05   2.211e-05    -4.515    -4.655    -0.140      9.84
+   CaCO3           4.764e-06   5.180e-06    -5.322    -5.286     0.036    -14.61
+   CaOH+           6.029e-08   4.411e-08    -7.220    -7.355    -0.136     (0)  
+   CaHSO4+         3.566e-10   2.609e-10    -9.448    -9.584    -0.136     (0)  
 Cl            3.000e-01
-   Cl-             3.000e-01   2.017e-01    -0.523    -0.695    -0.172     18.53
-   HCl             1.235e-09   1.767e-09    -8.908    -8.753     0.155     (0)  
+   Cl-             3.000e-01   2.018e-01    -0.523    -0.695    -0.172     18.53
+   HCl             1.239e-09   1.768e-09    -8.907    -8.752     0.155     (0)  
 H(0)          0.000e+00
-   H2              0.000e+00   0.000e+00   -44.617   -44.580     0.037     28.61
+   H2              0.000e+00   0.000e+00   -44.617   -44.580     0.036     28.61
 Hto           1.140e-09
    Hto             1.140e-09   1.140e-09    -8.943    -8.943     0.000     (0)  
 K             1.610e-03
-   K+              1.595e-03   1.064e-03    -2.797    -2.973    -0.176      9.40
-   KSO4-           1.464e-05   7.267e-06    -4.834    -5.139    -0.304     29.98
+   K+              1.584e-03   1.057e-03    -2.800    -2.976    -0.176      9.40
+   KSO4-           2.634e-05   2.196e-05    -4.579    -4.658    -0.079     13.22
+   KHCO3           1.203e-07   1.212e-07    -6.920    -6.916     0.003     41.01
 Mg            1.690e-02
-   Mg+2            1.509e-02   4.612e-03    -1.821    -2.336    -0.515    -20.64
-   MgSO4           1.750e-03   2.071e-03    -2.757    -2.684     0.073     -1.17
-   Mg(SO4)2-2      4.016e-05   1.278e-05    -4.396    -4.894    -0.497     46.11
-   MgHCO3+         2.149e-05   1.449e-05    -4.668    -4.839    -0.171      5.70
-   MgCO3           1.903e-06   2.070e-06    -5.721    -5.684     0.037    -17.09
-   MgOH+           7.495e-07   5.502e-07    -6.125    -6.259    -0.134     (0)  
+   Mg+2            1.548e-02   4.737e-03    -1.810    -2.324    -0.514    -20.64
+   MgSO4           1.371e-03   1.621e-03    -2.863    -2.790     0.073     -8.62
+   Mg(SO4)2-2      2.393e-05   7.622e-06    -4.621    -5.118    -0.497     27.97
+   MgHCO3+         2.162e-05   1.458e-05    -4.665    -4.836    -0.171      5.70
+   MgCO3           1.916e-06   2.083e-06    -5.718    -5.681     0.036    -17.09
+   MgOH+           7.695e-07   5.652e-07    -6.114    -6.248    -0.134     (0)  
 Na            2.400e-01
-   Na+             2.374e-01   1.721e-01    -0.624    -0.764    -0.140     -0.85
-   NaSO4-          2.562e-03   1.263e-03    -2.591    -2.899    -0.307     18.52
-   NaHCO3          2.383e-05   2.891e-05    -4.623    -4.539     0.084     28.00
-   NaOH            5.408e-18   5.883e-18   -17.267   -17.230     0.037     (0)  
-O(0)          2.437e-04
-   O2              1.218e-04   1.325e-04    -3.914    -3.878     0.037     30.24
+   Na+             2.347e-01   1.701e-01    -0.629    -0.769    -0.140     -0.85
+   NaSO4-          5.252e-03   3.746e-03    -2.280    -2.426    -0.147      2.97
+   NaHCO3          3.141e-05   3.713e-05    -4.503    -4.430     0.073     31.75
+   NaOH            5.351e-18   5.818e-18   -17.272   -17.235     0.036     (0)  
+O(0)          2.438e-04
+   O2              1.219e-04   1.325e-04    -3.914    -3.878     0.036     30.24
 S(6)          1.410e-02
-   SO4-2           7.729e-03   1.805e-03    -2.112    -2.743    -0.632     16.64
-   NaSO4-          2.562e-03   1.263e-03    -2.591    -2.899    -0.307     18.52
-   CaSO4           1.923e-03   2.092e-03    -2.716    -2.679     0.037      7.42
-   MgSO4           1.750e-03   2.071e-03    -2.757    -2.684     0.073     -1.17
-   SrSO4           4.061e-05   4.418e-05    -4.391    -4.355     0.037     24.16
-   Mg(SO4)2-2      4.016e-05   1.278e-05    -4.396    -4.894    -0.497     46.11
-   KSO4-           1.464e-05   7.267e-06    -4.834    -5.139    -0.304     29.98
-   HSO4-           5.771e-09   4.222e-09    -8.239    -8.374    -0.136     40.64
-   CaHSO4+         4.591e-10   3.358e-10    -9.338    -9.474    -0.136     (0)  
+   SO4-2           5.877e-03   1.376e-03    -2.231    -2.861    -0.631     32.28
+   NaSO4-          5.252e-03   3.746e-03    -2.280    -2.426    -0.147      2.97
+   CaSO4           1.495e-03   1.625e-03    -2.825    -2.789     0.036      7.42
+   MgSO4           1.371e-03   1.621e-03    -2.863    -2.790     0.073     -8.62
+   SrSO4           3.161e-05   3.437e-05    -4.500    -4.464     0.036     24.16
+   KSO4-           2.634e-05   2.196e-05    -4.579    -4.658    -0.079     13.22
+   Mg(SO4)2-2      2.393e-05   7.622e-06    -4.621    -5.118    -0.497     27.97
+   HSO4-           4.398e-09   3.217e-09    -8.357    -8.493    -0.136     40.64
+   CaHSO4+         3.566e-10   2.609e-10    -9.448    -9.584    -0.136     (0)  
 Sr            5.050e-04
-   Sr+2            4.637e-04   1.285e-04    -3.334    -3.891    -0.557    -16.73
-   SrSO4           4.061e-05   4.418e-05    -4.391    -4.355     0.037     24.16
-   SrHCO3+         6.993e-07   4.970e-07    -6.155    -6.304    -0.148     (0)  
-   SrCO3           3.448e-08   3.750e-08    -7.462    -7.426     0.037    -14.14
-   SrOH+           3.705e-10   2.598e-10    -9.431    -9.585    -0.154     (0)  
+   Sr+2            4.727e-04   1.312e-04    -3.325    -3.882    -0.557    -16.74
+   SrSO4           3.161e-05   3.437e-05    -4.500    -4.464     0.036     24.16
+   SrHCO3+         6.993e-07   4.972e-07    -6.155    -6.303    -0.148     (0)  
+   SrCO3           3.451e-08   3.752e-08    -7.462    -7.426     0.036    -14.14
+   SrOH+           3.781e-10   2.652e-10    -9.422    -9.576    -0.154     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(296 K,   1 atm)
 
-  Anhydrite        -0.67     -4.92   -4.26  CaSO4
+  Anhydrite        -0.78     -5.03   -4.26  CaSO4
   Aragonite        -0.17     -8.49   -8.32  CaCO3
-  Arcanite         -6.78     -8.69   -1.91  K2SO4
+  Arcanite         -6.91     -8.81   -1.91  K2SO4
   Calcite          -0.03     -8.49   -8.47  CaCO3
-  Celestite         0.01     -6.63   -6.65  SrSO4
-  CO2(g)           -3.36     -4.80   -1.44  CO2
+  Celestite        -0.10     -6.74   -6.65  SrSO4
+  CO2(g)           -3.36     -4.81   -1.44  CO2
   Dolomite         -0.09    -17.14  -17.05  CaMg(CO3)2
-  Epsomite         -3.36     -5.11   -1.75  MgSO4:7H2O
-  Gypsum           -0.35     -4.93   -4.58  CaSO4:2H2O
+  Epsomite         -3.47     -5.22   -1.75  MgSO4:7H2O
+  Gypsum           -0.46     -5.04   -4.58  CaSO4:2H2O
   H2(g)           -41.48    -44.58   -3.10  H2
   H2O(g)           -1.56     -0.00    1.55  H2O
   Halite           -3.03     -1.46    1.57  NaCl
-  Hexahydrite      -3.54     -5.11   -1.57  MgSO4:6H2O
-  Kieserite        -3.91     -5.08   -1.17  MgSO4:H2O
-  Mirabilite       -2.99     -4.32   -1.33  Na2SO4:10H2O
+  Hexahydrite      -3.64     -5.21   -1.57  MgSO4:6H2O
+  Kieserite        -4.02     -5.19   -1.17  MgSO4:H2O
+  Mirabilite       -3.12     -4.44   -1.33  Na2SO4:10H2O
   O2(g)            -1.00     -3.88   -2.88  O2	 Pressure   0.1 atm, phi 1.000
   Strontianite     -0.94    -10.21   -9.27  SrCO3
   Sylvite          -4.56     -3.67    0.89  KCl
-  Thenardite       -3.98     -4.27   -0.29  Na2SO4
+  Thenardite       -4.11     -4.40   -0.29  Na2SO4
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -574,7 +580,7 @@ Reading input data for simulation 3.
 	 Fe(2) 0.0
 	 Alkalinity 0.476
 	SOLUTION 5
-	 water   7.7322e-05	
+	 water   1.3217e-05	
 	 pH 7.6
 	 pe 14 O2(g) -1.0
 	 temp 23
@@ -592,12 +598,12 @@ Reading input data for simulation 3.
 	 Su_ 3.8224e-04  5.2840e+05   6.6087e-04	
 	 Su_ii 7.4371e-06	
 	 Su_fes 6.9841e-07	
-	 donnan 1.6711e-09	
+	 donnan 1.8546e-09 viscosity calc correct  false	
 	EXCHANGE 5
 	 equilibrate 5
 	 X 4.6718e-04
 	SOLUTION 6
-	 water   9.5113e-05	
+	 water   1.6259e-05	
 	 pH 7.6
 	 pe 14 O2(g) -1.0
 	 temp 23
@@ -615,12 +621,12 @@ Reading input data for simulation 3.
 	 Su_ 4.7019e-04  5.2840e+05   8.1293e-04	
 	 Su_ii 9.1484e-06	
 	 Su_fes 8.5911e-07	
-	 donnan 1.6711e-09	
+	 donnan 1.8546e-09 viscosity calc correct  false	
 	EXCHANGE 6
 	 equilibrate 6
 	 X 5.7468e-04
 	SOLUTION 7
-	 water   1.1291e-04	
+	 water   1.9300e-05	
 	 pH 7.6
 	 pe 14 O2(g) -1.0
 	 temp 23
@@ -638,12 +644,12 @@ Reading input data for simulation 3.
 	 Su_ 5.5814e-04  5.2840e+05   9.6500e-04	
 	 Su_ii 1.0860e-05	
 	 Su_fes 1.0198e-06	
-	 donnan 1.6711e-09	
+	 donnan 1.8546e-09 viscosity calc correct  false	
 	EXCHANGE 7
 	 equilibrate 7
 	 X 6.8218e-04
 	SOLUTION 8
-	 water   1.3070e-04	
+	 water   2.2341e-05	
 	 pH 7.6
 	 pe 14 O2(g) -1.0
 	 temp 23
@@ -661,12 +667,12 @@ Reading input data for simulation 3.
 	 Su_ 6.4610e-04  5.2840e+05   1.1171e-03	
 	 Su_ii 1.2571e-05	
 	 Su_fes 1.1805e-06	
-	 donnan 1.6711e-09	
+	 donnan 1.8546e-09 viscosity calc correct  false	
 	EXCHANGE 8
 	 equilibrate 8
 	 X 7.8967e-04
 	SOLUTION 9
-	 water   1.4849e-04	
+	 water   2.5383e-05	
 	 pH 7.6
 	 pe 14 O2(g) -1.0
 	 temp 23
@@ -684,12 +690,12 @@ Reading input data for simulation 3.
 	 Su_ 7.3405e-04  5.2840e+05   1.2691e-03	
 	 Su_ii 1.4282e-05	
 	 Su_fes 1.3412e-06	
-	 donnan 1.6711e-09	
+	 donnan 1.8546e-09 viscosity calc correct  false	
 	EXCHANGE 9
 	 equilibrate 9
 	 X 8.9717e-04
 	SOLUTION 10
-	 water   1.6628e-04	
+	 water   2.8424e-05	
 	 pH 7.6
 	 pe 14 O2(g) -1.0
 	 temp 23
@@ -707,12 +713,12 @@ Reading input data for simulation 3.
 	 Su_ 8.2200e-04  5.2840e+05   1.4212e-03	
 	 Su_ii 1.5994e-05	
 	 Su_fes 1.5019e-06	
-	 donnan 1.6711e-09	
+	 donnan 1.8546e-09 viscosity calc correct  false	
 	EXCHANGE 10
 	 equilibrate 10
 	 X 1.0047e-03
 	SOLUTION 11
-	 water   1.8407e-04	
+	 water   3.1465e-05	
 	 pH 7.6
 	 pe 14 O2(g) -1.0
 	 temp 23
@@ -730,12 +736,12 @@ Reading input data for simulation 3.
 	 Su_ 9.0996e-04  5.2840e+05   1.5733e-03	
 	 Su_ii 1.7705e-05	
 	 Su_fes 1.6626e-06	
-	 donnan 1.6711e-09	
+	 donnan 1.8546e-09 viscosity calc correct  false	
 	EXCHANGE 11
 	 equilibrate 11
 	 X 1.1122e-03
 	SOLUTION 12
-	 water   2.0186e-04	
+	 water   3.4507e-05	
 	 pH 7.6
 	 pe 14 O2(g) -1.0
 	 temp 23
@@ -753,12 +759,12 @@ Reading input data for simulation 3.
 	 Su_ 9.9791e-04  5.2840e+05   1.7253e-03	
 	 Su_ii 1.9416e-05	
 	 Su_fes 1.8233e-06	
-	 donnan 1.6711e-09	
+	 donnan 1.8546e-09 viscosity calc correct  false	
 	EXCHANGE 12
 	 equilibrate 12
 	 X 1.2197e-03
 	SOLUTION 13
-	 water   2.1966e-04	
+	 water   3.7548e-05	
 	 pH 7.6
 	 pe 14 O2(g) -1.0
 	 temp 23
@@ -776,12 +782,12 @@ Reading input data for simulation 3.
 	 Su_ 1.0859e-03  5.2840e+05   1.8774e-03	
 	 Su_ii 2.1127e-05	
 	 Su_fes 1.9840e-06	
-	 donnan 1.6711e-09	
+	 donnan 1.8546e-09 viscosity calc correct  false	
 	EXCHANGE 13
 	 equilibrate 13
 	 X 1.3272e-03
 	SOLUTION 14
-	 water   2.3745e-04	
+	 water   4.0589e-05	
 	 pH 7.6
 	 pe 14 O2(g) -1.0
 	 temp 23
@@ -799,12 +805,12 @@ Reading input data for simulation 3.
 	 Su_ 1.1738e-03  5.2840e+05   2.0295e-03	
 	 Su_ii 2.2839e-05	
 	 Su_fes 2.1448e-06	
-	 donnan 1.6711e-09	
+	 donnan 1.8546e-09 viscosity calc correct  false	
 	EXCHANGE 14
 	 equilibrate 14
 	 X 1.4347e-03
 	SOLUTION 15
-	 water   2.5524e-04	
+	 water   4.3631e-05	
 	 pH 7.6
 	 pe 14 O2(g) -1.0
 	 temp 23
@@ -822,7 +828,7 @@ Reading input data for simulation 3.
 	 Su_ 1.2618e-03  5.2840e+05   2.1815e-03	
 	 Su_ii 2.4550e-05	
 	 Su_fes 2.3055e-06	
-	 donnan 1.6711e-09	
+	 donnan 1.8546e-09 viscosity calc correct  false	
 	EXCHANGE 15
 	 equilibrate 15
 	 X 1.5422e-03
@@ -874,29 +880,29 @@ Reading input data for simulation 3.
 	MIX 3
 	           4  6.6932e-04	
 	MIX 4
-	           5  1.9640e-04	
+	           5  2.0070e-04	
 	MIX 5
-	           6  1.5725e-04	
+	           6  1.6165e-04	
 	MIX 6
-	           7  1.8971e-04	
+	           7  1.9501e-04	
 	MIX 7
-	           8  2.2216e-04	
+	           8  2.2837e-04	
 	MIX 8
-	           9  2.5461e-04	
+	           9  2.6173e-04	
 	MIX 9
-	          10  2.8706e-04	
+	          10  2.9509e-04	
 	MIX 10
-	          11  3.1951e-04	
+	          11  3.2845e-04	
 	MIX 11
-	          12  3.5196e-04	
+	          12  3.6180e-04	
 	MIX 12
-	          13  3.8441e-04	
+	          13  3.9516e-04	
 	MIX 13
-	          14  4.1686e-04	
+	          14  4.2852e-04	
 	MIX 14
-	          15  4.4931e-04	
+	          15  4.6188e-04	
 	MIX 15
-	          16  7.7653e-04	
+	          16  7.9394e-04	
 	MIX 16
 	          17  4.2533e-03	        
 	END	  
@@ -908,8 +914,8 @@ Reading input data for simulation 3.
 	 bcond 1 2
 	 stagnant 15	
 	 timest   1.5429e+03	
-	 multi_d true   2.5000e-09  1.5900e-01 0.0 9.9000e-01	
-	 interlayer_d false 0.001 0.0 1300	
+	 multi_d true   2.5000e-09  1.5900e-01 0.0 9.7500e-01	
+	 interlayer_d true 0.001 0.0 1300	
 	 punch_frequency 14
 	 punch_cells 17	
 	USER_GRAPH 1 Example 21
@@ -928,245 +934,9 @@ WARNING: No porosities were read; used the value 1.59e-01 from -multi_D.
 	 50 plot_xy days - dt / (2 * 3600 * 24), (a - get(2)) / dt /  8.2988e-03, color = Green, symbol = None	
 	 60 put(a, 2)	
 	 70 plot_xy days, equi("A_Hto"), y_axis = 2, color = Red, symbol = None	        
-	END	  
+	END	
 WARNING: 
 Calculating transport: 1 (mobile) cells, 1120 shifts, 1 mixruns...
 
 
-WARNING: Maximum iterations exceeded, 100
-
-WARNING: Numerical method failed with this set of convergence parameters.
-
-WARNING: Trying smaller step size, pe step size 10, 5 ... 
-
-WARNING: Maximum iterations exceeded, 200
-
-WARNING: Numerical method failed with this set of convergence parameters.
-
-WARNING: Trying reduced tolerance 1e-17 ...
-
-WARNING: Maximum iterations exceeded, 200
-
-WARNING: Numerical method failed with this set of convergence parameters.
-
-WARNING: Trying increased tolerance 1e-15 ...
-
-WARNING: Maximum iterations exceeded, 200
-
-WARNING: Numerical method failed with this set of convergence parameters.
-
-WARNING: Trying diagonal scaling ...
-
-WARNING: Maximum iterations exceeded, 100
-
-WARNING: Numerical method failed with this set of convergence parameters.
-
-WARNING: Trying smaller step size, pe step size 10, 5 ... 
-
-WARNING: Maximum iterations exceeded, 200
-
-WARNING: Numerical method failed with this set of convergence parameters.
-
-WARNING: Trying reduced tolerance 1e-17 ...
-
-WARNING: Maximum iterations exceeded, 200
-
-WARNING: Numerical method failed with this set of convergence parameters.
-
-WARNING: Trying increased tolerance 1e-15 ...
-
-WARNING: Maximum iterations exceeded, 200
-
-WARNING: Numerical method failed with this set of convergence parameters.
-
-WARNING: Trying diagonal scaling ...
-
-WARNING: Maximum iterations exceeded, 100
-
-WARNING: Numerical method failed with this set of convergence parameters.
-
-WARNING: Trying smaller step size, pe step size 10, 5 ... 
-
-WARNING: Maximum iterations exceeded, 200
-
-WARNING: Numerical method failed with this set of convergence parameters.
-
-WARNING: Trying reduced tolerance 1e-17 ...
-
-WARNING: Maximum iterations exceeded, 200
-
-WARNING: Numerical method failed with this set of convergence parameters.
-
-WARNING: Trying increased tolerance 1e-15 ...
-
-WARNING: Maximum iterations exceeded, 200
-
-WARNING: Numerical method failed with this set of convergence parameters.
-
-WARNING: Trying diagonal scaling ...
-
-WARNING: Maximum iterations exceeded, 100
-
-WARNING: Numerical method failed with this set of convergence parameters.
-
-WARNING: Trying smaller step size, pe step size 10, 5 ... 
-
-WARNING: Maximum iterations exceeded, 200
-
-WARNING: Numerical method failed with this set of convergence parameters.
-
-WARNING: Trying reduced tolerance 1e-17 ...
-
-WARNING: Maximum iterations exceeded, 200
-
-WARNING: Numerical method failed with this set of convergence parameters.
-
-WARNING: Trying increased tolerance 1e-15 ...
-
-WARNING: Maximum iterations exceeded, 200
-
-WARNING: Numerical method failed with this set of convergence parameters.
-
-WARNING: Trying diagonal scaling ...
-
-WARNING: Maximum iterations exceeded, 100
-
-WARNING: Numerical method failed with this set of convergence parameters.
-
-WARNING: Trying smaller step size, pe step size 10, 5 ... 
-
-WARNING: Maximum iterations exceeded, 200
-
-WARNING: Numerical method failed with this set of convergence parameters.
-
-WARNING: Trying reduced tolerance 1e-17 ...
-
-WARNING: Maximum iterations exceeded, 200
-
-WARNING: Numerical method failed with this set of convergence parameters.
-
-WARNING: Trying increased tolerance 1e-15 ...
-
-WARNING: Maximum iterations exceeded, 200
-
-WARNING: Numerical method failed with this set of convergence parameters.
-
-WARNING: Trying diagonal scaling ...
-
-WARNING: Maximum iterations exceeded, 100
-
-WARNING: Numerical method failed with this set of convergence parameters.
-
-WARNING: Trying smaller step size, pe step size 10, 5 ... 
-
-WARNING: Maximum iterations exceeded, 200
-
-WARNING: Numerical method failed with this set of convergence parameters.
-
-WARNING: Trying reduced tolerance 1e-17 ...
-
-WARNING: Maximum iterations exceeded, 200
-
-WARNING: Numerical method failed with this set of convergence parameters.
-
-WARNING: Trying increased tolerance 1e-15 ...
-
-WARNING: Maximum iterations exceeded, 200
-
-WARNING: Numerical method failed with this set of convergence parameters.
-
-WARNING: Trying diagonal scaling ...
-
-WARNING: Maximum iterations exceeded, 100
-
-WARNING: Numerical method failed with this set of convergence parameters.
-
-WARNING: Trying smaller step size, pe step size 10, 5 ... 
-
-WARNING: Maximum iterations exceeded, 200
-
-WARNING: Numerical method failed with this set of convergence parameters.
-
-WARNING: Trying reduced tolerance 1e-17 ...
-
-WARNING: Maximum iterations exceeded, 200
-
-WARNING: Numerical method failed with this set of convergence parameters.
-
-WARNING: Trying increased tolerance 1e-15 ...
-
-WARNING: Maximum iterations exceeded, 200
-
-WARNING: Numerical method failed with this set of convergence parameters.
-
-WARNING: Trying diagonal scaling ...
-
-WARNING: Maximum iterations exceeded, 100
-
-WARNING: Numerical method failed with this set of convergence parameters.
-
-WARNING: Trying smaller step size, pe step size 10, 5 ... 
-
-WARNING: Maximum iterations exceeded, 200
-
-WARNING: Numerical method failed with this set of convergence parameters.
-
-WARNING: Trying reduced tolerance 1e-17 ...
-
-WARNING: Maximum iterations exceeded, 200
-
-WARNING: Numerical method failed with this set of convergence parameters.
-
-WARNING: Trying increased tolerance 1e-15 ...
-
-WARNING: Maximum iterations exceeded, 200
-
-WARNING: Numerical method failed with this set of convergence parameters.
-
-WARNING: Trying diagonal scaling ...
-
-	TRANSPORT	 
-	 shifts 0	
-	 punch_frequency 2
-	 punch_cells 3-17	
-	USER_GRAPH 1
-WARNING: No porosities were read; used the value 1.59e-01 from -multi_D.
-	 -detach	
-	USER_GRAPH 5 Example 21
-	 -chart_title "Hto Concentration Profile: Filter1 | Clay | Filter2"	
-	 -axis_scale x_axis 0 2.2220e+01	
-	 -axis_scale y_axis 0 1.2e-9	
-	 -axis_scale sy_axis 0 1.2e-9	
-	 -axis_titles "DISTANCE, IN MILLIMETERS" "FREE PORE-WATER MOLALITY" "TOTAL MOLALITY"	
-	 -headings Hto_free Hto_tot	
-	 -plot_concentration_vs x	
-	 -initial_solutions true	
-	 10 IF cell_no = 3 THEN xval = 0 ELSE xval = get(14)	
-	 20 IF (1 = 0 OR cell_no > 4) THEN GOTO 60	
-	 30 IF (cell_no = 4) THEN xval = xval + 0.5 * 1.8000e-03	
-	 40 IF (cell_no > 4 AND cell_no < 5) THEN xval = xval + 1.8000e-03	
-	 50 GOTO 200	
-	 60 IF (cell_no = 5) THEN xval = xval + 0.5 * 1.8000e-03 + 0.5 * 1.7109e-03	
-	 70 IF (cell_no > 5 AND cell_no < 16) THEN xval = xval + 1.7109e-03 ELSE GOTO 90	
-	 80 GOTO 200	
-	 90 IF (cell_no = 16) THEN xval = xval + 0.5 * 1.7109e-03 + 0.5 * 1.6000e-03	
-	 100 IF (cell_no > 16 AND cell_no <= 16) THEN xval = xval + 1.6000e-03	
-	 110 IF (cell_no = 17) THEN xval = xval + 0.5 * 1.6000e-03	
-	 200 y1 = TOT("Hto")	
-	 210 plot_xy xval * 1e3, y1, color = Blue, symbol = Plus	
-	 220 IF cell_no = 3 THEN put(y1, 15)	
-	 230 IF (cell_no < 5 OR cell_no > 15) THEN GOTO 400	
-	 240 y2 = SYS("Hto") / (tot("water") + edl("water"))	
-	 250 REM y2 = y2 / 1.4281e+01# conc / kg solid	
-	 260 plot_xy xval * 1e3, y2, symbol = Circle, y_axis = 2	
-	 270 IF (cell_no > 6) THEN GOTO 400	
-	 280 IF 1 THEN plot_xy 1.8000e+00, get(15), color = Black, symbol = None	
-	 290 IF 1 THEN plot_xy 2.0620e+01, get(15), color = Black, symbol = None	
-	 300 put(0, 15)	
-	 400 put(xval, 14)	        
-	END	
-WARNING: 
-Calculating transport: 1 (mobile) cells, 0 shifts, 1 mixruns...
-
-
 	END
diff --git a/radial b/radial
index decf7574..dde9f8dc 100644
--- a/radial
+++ b/radial
@@ -9,7 +9,7 @@ SOLUTION 4; -water   1.3963e-03
 	
 
 # cells in Opalinus Clay...	
-SOLUTION 5; -water   7.7322e-05	
+SOLUTION 5; -water   1.3217e-05	
  pH 7.6; pe 14 O2(g) -1.0; temp 23
  Na 240; K 1.61; Mg 16.9; Ca 25.8; Sr 0.505
  Cl 300; S(6) 14.1; Fe(2) 0.0; Alkalinity 0.476	
@@ -17,11 +17,11 @@ SURFACE 5; -equil 5;
  Su_ 3.8224e-04  5.2840e+05   6.6087e-04	
  Su_ii 7.4371e-06	
  Su_fes 6.9841e-07	
- -Donnan 1.6711e-09	
+ -Donnan 1.8546e-09 viscosity calc correct  false	
 EXCHANGE 5; -equil 5;	
  X 4.6718e-04
 	
-SOLUTION 6; -water   9.5113e-05	
+SOLUTION 6; -water   1.6259e-05	
  pH 7.6; pe 14 O2(g) -1.0; temp 23
  Na 240; K 1.61; Mg 16.9; Ca 25.8; Sr 0.505
  Cl 300; S(6) 14.1; Fe(2) 0.0; Alkalinity 0.476	
@@ -29,11 +29,11 @@ SURFACE 6; -equil 6;
  Su_ 4.7019e-04  5.2840e+05   8.1293e-04	
  Su_ii 9.1484e-06	
  Su_fes 8.5911e-07	
- -Donnan 1.6711e-09	
+ -Donnan 1.8546e-09 viscosity calc correct  false	
 EXCHANGE 6; -equil 6;	
  X 5.7468e-04
 	
-SOLUTION 7; -water   1.1291e-04	
+SOLUTION 7; -water   1.9300e-05	
  pH 7.6; pe 14 O2(g) -1.0; temp 23
  Na 240; K 1.61; Mg 16.9; Ca 25.8; Sr 0.505
  Cl 300; S(6) 14.1; Fe(2) 0.0; Alkalinity 0.476	
@@ -41,11 +41,11 @@ SURFACE 7; -equil 7;
  Su_ 5.5814e-04  5.2840e+05   9.6500e-04	
  Su_ii 1.0860e-05	
  Su_fes 1.0198e-06	
- -Donnan 1.6711e-09	
+ -Donnan 1.8546e-09 viscosity calc correct  false	
 EXCHANGE 7; -equil 7;	
  X 6.8218e-04
 	
-SOLUTION 8; -water   1.3070e-04	
+SOLUTION 8; -water   2.2341e-05	
  pH 7.6; pe 14 O2(g) -1.0; temp 23
  Na 240; K 1.61; Mg 16.9; Ca 25.8; Sr 0.505
  Cl 300; S(6) 14.1; Fe(2) 0.0; Alkalinity 0.476	
@@ -53,11 +53,11 @@ SURFACE 8; -equil 8;
  Su_ 6.4610e-04  5.2840e+05   1.1171e-03	
  Su_ii 1.2571e-05	
  Su_fes 1.1805e-06	
- -Donnan 1.6711e-09	
+ -Donnan 1.8546e-09 viscosity calc correct  false	
 EXCHANGE 8; -equil 8;	
  X 7.8967e-04
 	
-SOLUTION 9; -water   1.4849e-04	
+SOLUTION 9; -water   2.5383e-05	
  pH 7.6; pe 14 O2(g) -1.0; temp 23
  Na 240; K 1.61; Mg 16.9; Ca 25.8; Sr 0.505
  Cl 300; S(6) 14.1; Fe(2) 0.0; Alkalinity 0.476	
@@ -65,11 +65,11 @@ SURFACE 9; -equil 9;
  Su_ 7.3405e-04  5.2840e+05   1.2691e-03	
  Su_ii 1.4282e-05	
  Su_fes 1.3412e-06	
- -Donnan 1.6711e-09	
+ -Donnan 1.8546e-09 viscosity calc correct  false	
 EXCHANGE 9; -equil 9;	
  X 8.9717e-04
 	
-SOLUTION 10; -water   1.6628e-04	
+SOLUTION 10; -water   2.8424e-05	
  pH 7.6; pe 14 O2(g) -1.0; temp 23
  Na 240; K 1.61; Mg 16.9; Ca 25.8; Sr 0.505
  Cl 300; S(6) 14.1; Fe(2) 0.0; Alkalinity 0.476	
@@ -77,11 +77,11 @@ SURFACE 10; -equil 10;
  Su_ 8.2200e-04  5.2840e+05   1.4212e-03	
  Su_ii 1.5994e-05	
  Su_fes 1.5019e-06	
- -Donnan 1.6711e-09	
+ -Donnan 1.8546e-09 viscosity calc correct  false	
 EXCHANGE 10; -equil 10;	
  X 1.0047e-03
 	
-SOLUTION 11; -water   1.8407e-04	
+SOLUTION 11; -water   3.1465e-05	
  pH 7.6; pe 14 O2(g) -1.0; temp 23
  Na 240; K 1.61; Mg 16.9; Ca 25.8; Sr 0.505
  Cl 300; S(6) 14.1; Fe(2) 0.0; Alkalinity 0.476	
@@ -89,11 +89,11 @@ SURFACE 11; -equil 11;
  Su_ 9.0996e-04  5.2840e+05   1.5733e-03	
  Su_ii 1.7705e-05	
  Su_fes 1.6626e-06	
- -Donnan 1.6711e-09	
+ -Donnan 1.8546e-09 viscosity calc correct  false	
 EXCHANGE 11; -equil 11;	
  X 1.1122e-03
 	
-SOLUTION 12; -water   2.0186e-04	
+SOLUTION 12; -water   3.4507e-05	
  pH 7.6; pe 14 O2(g) -1.0; temp 23
  Na 240; K 1.61; Mg 16.9; Ca 25.8; Sr 0.505
  Cl 300; S(6) 14.1; Fe(2) 0.0; Alkalinity 0.476	
@@ -101,11 +101,11 @@ SURFACE 12; -equil 12;
  Su_ 9.9791e-04  5.2840e+05   1.7253e-03	
  Su_ii 1.9416e-05	
  Su_fes 1.8233e-06	
- -Donnan 1.6711e-09	
+ -Donnan 1.8546e-09 viscosity calc correct  false	
 EXCHANGE 12; -equil 12;	
  X 1.2197e-03
 	
-SOLUTION 13; -water   2.1966e-04	
+SOLUTION 13; -water   3.7548e-05	
  pH 7.6; pe 14 O2(g) -1.0; temp 23
  Na 240; K 1.61; Mg 16.9; Ca 25.8; Sr 0.505
  Cl 300; S(6) 14.1; Fe(2) 0.0; Alkalinity 0.476	
@@ -113,11 +113,11 @@ SURFACE 13; -equil 13;
  Su_ 1.0859e-03  5.2840e+05   1.8774e-03	
  Su_ii 2.1127e-05	
  Su_fes 1.9840e-06	
- -Donnan 1.6711e-09	
+ -Donnan 1.8546e-09 viscosity calc correct  false	
 EXCHANGE 13; -equil 13;	
  X 1.3272e-03
 	
-SOLUTION 14; -water   2.3745e-04	
+SOLUTION 14; -water   4.0589e-05	
  pH 7.6; pe 14 O2(g) -1.0; temp 23
  Na 240; K 1.61; Mg 16.9; Ca 25.8; Sr 0.505
  Cl 300; S(6) 14.1; Fe(2) 0.0; Alkalinity 0.476	
@@ -125,11 +125,11 @@ SURFACE 14; -equil 14;
  Su_ 1.1738e-03  5.2840e+05   2.0295e-03	
  Su_ii 2.2839e-05	
  Su_fes 2.1448e-06	
- -Donnan 1.6711e-09	
+ -Donnan 1.8546e-09 viscosity calc correct  false	
 EXCHANGE 14; -equil 14;	
  X 1.4347e-03
 	
-SOLUTION 15; -water   2.5524e-04	
+SOLUTION 15; -water   4.3631e-05	
  pH 7.6; pe 14 O2(g) -1.0; temp 23
  Na 240; K 1.61; Mg 16.9; Ca 25.8; Sr 0.505
  Cl 300; S(6) 14.1; Fe(2) 0.0; Alkalinity 0.476	
@@ -137,7 +137,7 @@ SURFACE 15; -equil 15;
  Su_ 1.2618e-03  5.2840e+05   2.1815e-03	
  Su_ii 2.4550e-05	
  Su_fes 2.3055e-06	
- -Donnan 1.6711e-09	
+ -Donnan 1.8546e-09 viscosity calc correct  false	
 EXCHANGE 15; -equil 15;	
  X 1.5422e-03
 	
@@ -170,18 +170,18 @@ END
 
 # mixing factors...	
 MIX 3;           4  6.6932e-04	
-MIX 4;           5  1.9640e-04	
-MIX 5;           6  1.5725e-04	
-MIX 6;           7  1.8971e-04	
-MIX 7;           8  2.2216e-04	
-MIX 8;           9  2.5461e-04	
-MIX 9;          10  2.8706e-04	
-MIX 10;          11  3.1951e-04	
-MIX 11;          12  3.5196e-04	
-MIX 12;          13  3.8441e-04	
-MIX 13;          14  4.1686e-04	
-MIX 14;          15  4.4931e-04	
-MIX 15;          16  7.7653e-04	
+MIX 4;           5  2.0070e-04	
+MIX 5;           6  1.6165e-04	
+MIX 6;           7  1.9501e-04	
+MIX 7;           8  2.2837e-04	
+MIX 8;           9  2.6173e-04	
+MIX 9;          10  2.9509e-04	
+MIX 10;          11  3.2845e-04	
+MIX 11;          12  3.6180e-04	
+MIX 12;          13  3.9516e-04	
+MIX 13;          14  4.2852e-04	
+MIX 14;          15  4.6188e-04	
+MIX 15;          16  7.9394e-04	
 MIX 16;          17  4.2533e-03	        
 END	  
 TRANSPORT	
@@ -189,8 +189,8 @@ TRANSPORT
  -shifts 1120	
  -flow diff; -cells 1; -bcon 1 2; -stag 15	
  -time   1.5429e+03	
- -multi_D true   2.5000e-09  1.5900e-01 0.0 9.9000e-01	
- -interlayer_D false 0.001 0.0 1300	
+ -multi_D true   2.5000e-09  1.5900e-01 0.0 9.7500e-01	
+ -interlayer_D true 0.001 0.0 1300	
  -punch_fr 14; -punch_c 17	
 USER_GRAPH 1 Example 21
 	
@@ -206,42 +206,4 @@ USER_GRAPH 1 Example 21
  50 plot_xy days - dt / (2 * 3600 * 24), (a - get(2)) / dt /  8.2988e-03, color = Green, symbol = None	
  60 put(a, 2)	
  70 plot_xy days, equi("A_Hto"), y_axis = 2, color = Red, symbol = None	        
-END	  
-TRANSPORT	 
- -shifts 0	
- -punch_fr 2; -punch_c 3-17	
-USER_GRAPH 1; -detach	
-USER_GRAPH 5 Example 21
-	
- -chart_title "Hto Concentration Profile: Filter1 | Clay | Filter2"	
- -axis_scale x_axis 0 2.2220e+01	
- -axis_scale y_axis 0 1.2e-9	
- -axis_scale sy_axis 0 1.2e-9	
- -axis_titles "DISTANCE, IN MILLIMETERS" "FREE PORE-WATER MOLALITY" "TOTAL MOLALITY"	
- -headings Hto_free Hto_tot	
- -plot_concentration_vs x	
- -initial_solutions true	
- 10 IF cell_no = 3 THEN xval = 0 ELSE xval = get(14)	
- 20 IF (1 = 0 OR cell_no > 4) THEN GOTO 60	
- 30 IF (cell_no = 4) THEN xval = xval + 0.5 * 1.8000e-03	
- 40 IF (cell_no > 4 AND cell_no < 5) THEN xval = xval + 1.8000e-03	
- 50 GOTO 200	
- 60 IF (cell_no = 5) THEN xval = xval + 0.5 * 1.8000e-03 + 0.5 * 1.7109e-03	
- 70 IF (cell_no > 5 AND cell_no < 16) THEN xval = xval + 1.7109e-03 ELSE GOTO 90	
- 80 GOTO 200	
- 90 IF (cell_no = 16) THEN xval = xval + 0.5 * 1.7109e-03 + 0.5 * 1.6000e-03	
- 100 IF (cell_no > 16 AND cell_no <= 16) THEN xval = xval + 1.6000e-03	
- 110 IF (cell_no = 17) THEN xval = xval + 0.5 * 1.6000e-03	
- 200 y1 = TOT("Hto")	
- 210 plot_xy xval * 1e3, y1, color = Blue, symbol = Plus	
- 220 IF cell_no = 3 THEN put(y1, 15)	
- 230 IF (cell_no < 5 OR cell_no > 15) THEN GOTO 400	
- 240 y2 = SYS("Hto") / (tot("water") + edl("water"))	
- 250 REM y2 = y2 / 1.4281e+01# conc / kg solid	
- 260 plot_xy xval * 1e3, y2, symbol = Circle, y_axis = 2	
- 270 IF (cell_no > 6) THEN GOTO 400	
- 280 IF 1 THEN plot_xy 1.8000e+00, get(15), color = Black, symbol = None	
- 290 IF 1 THEN plot_xy 2.0620e+01, get(15), color = Black, symbol = None	
- 300 put(0, 15)	
- 400 put(xval, 14)	        
 END	

From 666e4b813e661c25f2999236819b76d3c5a04563 Mon Sep 17 00:00:00 2001
From: David Parkhurst <dlparkhurst@gmail.com>
Date: Mon, 15 Apr 2024 18:21:29 -0600
Subject: [PATCH 136/384] Issue 160 in phreeqc. llnl minimum temperature
 problem. There are several places where a SOLUTION is constructed to get
 lists or test the database. By default the SOLUTION is 25C, so if llnl has a
 minimum temperature greater (or maximum temperature less) than 25, an error
 is encountered. The fix is to change the temperature of the SOLUTIONs to the
 minimum temperature of the llnl grid if llnl is being used.

---
 IPhreeqc.cpp | 9 +++++++--
 1 file changed, 7 insertions(+), 2 deletions(-)

diff --git a/IPhreeqc.cpp b/IPhreeqc.cpp
index 11f57a0a..c71c42ac 100644
--- a/IPhreeqc.cpp
+++ b/IPhreeqc.cpp
@@ -1056,8 +1056,13 @@ int IPhreeqc::test_db(void)
 {
 	std::ostringstream oss;
 	int sn = this->PhreeqcPtr->next_user_number(Keywords::KEY_SOLUTION);
-	oss << "SOLUTION " << sn <<"; DELETE; -solution " << sn;
-
+	//oss << "SOLUTION " << sn <<"; DELETE; -solution " << sn;
+	oss << "SOLUTION " << sn << ";";
+	if (this->PhreeqcPtr->llnl_temp.size() > 0)
+	{
+		oss << "-temp " << this->PhreeqcPtr->llnl_temp[0] << ";";
+	}
+	oss << "DELETE; -solution " << sn;
 	this->PhreeqcPtr->set_reading_database(TRUE);
 	int n = this->RunString(oss.str().c_str());
 	this->PhreeqcPtr->set_reading_database(FALSE);

From 36acf3ff50e03e7985f71c24eb196e8f43e875c7 Mon Sep 17 00:00:00 2001
From: David Parkhurst <dlparkhurst@gmail.com>
Date: Mon, 15 Apr 2024 20:28:18 -0600
Subject: [PATCH 137/384] updated RELEASE.TXT

---
 RELEASE.TXT | 13 +++++++++++++
 1 file changed, 13 insertions(+)

diff --git a/RELEASE.TXT b/RELEASE.TXT
index 3af3db05..53a367d7 100644
--- a/RELEASE.TXT
+++ b/RELEASE.TXT
@@ -1,4 +1,17 @@
 Version @PHREEQC_VER@: @PHREEQC_DATE@
+  	-----------------
+	April 15, 2024
+  	-----------------
+	PHREEQC: Fixed a memory error with iso.dat because it uses H3O+ instead of 
+	H+. The SC variable was uninitialized in that situation.
+	
+	DATABASES: Amm.dat, phreeqc.dat, and pitzer.dat were updated with 
+	revisions to viscosity and specific conductance.
+	
+	PhreeqcRM and IPhreeqc: Fixed bug with the temperature grid for llnl. Some 
+	internal testing and list generators used the default temperature of 25C, 
+	which caused an error if the temperature grid did not span 25C.
+	
   	-----------------
 	March 25, 2024
   	-----------------

From 1ebe8191c254ea7a50f20876ef1bf21450f7887a Mon Sep 17 00:00:00 2001
From: Darth Vader <darth@empire.com>
Date: Wed, 17 Apr 2024 00:16:57 +0000
Subject: [PATCH 138/384] Squashed 'phreeqcpp/' changes from 87919a0..7284fed

7284fed Fixed alignment for some of the utf-8
7babc4b Changed sprintf to snprintf
0d90285 Changed encoding to utf-8
3e00b23 Merge pull request #45 from dlparkhurst/viscosity
4aa8034 merged master into viscosity
166aec1 Tony tweak of t3 in transport.cpp
6a4443d used density_x. Added xsoln_visc test case
4ad0613 removed viscos_x and density_x
269d107 Tony's changes Mar 15, 2024
f50111a Tony's changes with added test cases. All test cases run

git-subtree-dir: phreeqcpp
git-subtree-split: 7284fed50f48610d24dc565cb530f6444940b4a3
---
 Phreeqc.cpp         |   6 +-
 Phreeqc.h           |   7 +-
 Solution.cxx        |   2 +-
 Solution.h          |   4 +-
 Surface.cxx         |  34 +-
 Surface.h           |   9 +-
 SurfaceCharge.cxx   |  45 +-
 SurfaceCharge.h     |   6 +
 basicsubs.cpp       | 995 ++++++++++++++++++++++----------------------
 class_main.cpp      |   6 +-
 gases.cpp           |   3 +-
 global_structures.h |   4 +-
 integrate.cpp       | 227 ++++++----
 kinetics.cpp        |   5 +-
 mainsubs.cpp        |  14 +-
 model.cpp           |   1 -
 prep.cpp            |  56 ++-
 print.cpp           |  38 +-
 read.cpp            |  34 +-
 spread.cpp          |  48 ++-
 step.cpp            |   2 +
 structures.cpp      |   1 +
 transport.cpp       | 388 +++++++++++------
 23 files changed, 1145 insertions(+), 790 deletions(-)

diff --git a/Phreeqc.cpp b/Phreeqc.cpp
index 817bfa26..f67a2be5 100644
--- a/Phreeqc.cpp
+++ b/Phreeqc.cpp
@@ -583,7 +583,6 @@ void Phreeqc::init(void)
 	solution_pe_x           = 0;
 	mu_x                    = 0;
 	ah2o_x                  = 1.0;
-	density_x               = 0;
 	total_h_x               = 0;
 	total_o_x               = 0;
 	cb_x                    = 0;
@@ -898,6 +897,7 @@ void Phreeqc::init(void)
 	viscos                  = 0.0;
 	viscos_0                = 0.0;
 	viscos_0_25             = 0.0;
+	density_x               = 0.0;
 	rho_0                   = 0.0;
 	kappa_0                 = 0.0;
 	p_sat                   = 0.0;
@@ -1714,6 +1714,7 @@ Phreeqc::InternalCopy(const Phreeqc* pSrc)
 	viscos = pSrc->viscos;
 	viscos_0 = pSrc->viscos_0;
 	viscos_0_25 = pSrc->viscos_0_25; // viscosity of the solution, of pure water, of pure water at 25 C
+	density_x = pSrc->density_x;
 	cell_pore_volume = pSrc->cell_pore_volume;;
 	cell_porosity = pSrc->cell_porosity;
 	cell_volume = pSrc->cell_volume;
@@ -1722,9 +1723,6 @@ Phreeqc::InternalCopy(const Phreeqc* pSrc)
 	sys_tot = pSrc->sys_tot;
 	// solution properties
 	V_solutes = pSrc->V_solutes;
-	viscos = pSrc->viscos;
-	viscos_0 = pSrc->viscos_0;
-	viscos_0_25 = pSrc->viscos_0_25;
 	rho_0 = pSrc->rho_0;
 	kappa_0 = pSrc->kappa_0;
 	p_sat = pSrc->p_sat;
diff --git a/Phreeqc.h b/Phreeqc.h
index 5510379f..7a1e7e9f 100644
--- a/Phreeqc.h
+++ b/Phreeqc.h
@@ -283,7 +283,7 @@ public:
 	int sum_diffuse_layer(cxxSurfaceCharge* surface_charge_ptr1);
 	int calc_all_donnan(void);
 	int calc_init_donnan(void);
-	LDBLE calc_psi_avg(cxxSurfaceCharge * charge_ptr, LDBLE surf_chrg_eq, LDBLE nDbl, std::vector<LDBLE> &zcorr);
+	LDBLE calc_psi_avg(cxxSurfaceCharge * charge_ptr, LDBLE surf_chrg_eq, LDBLE nDbl, LDBLE f_free, std::vector<LDBLE> &zcorr);
 	LDBLE g_function(LDBLE x_value);
 	LDBLE midpnt(LDBLE x1, LDBLE x2, int n);
 	void polint(LDBLE* xa, LDBLE* ya, int n, LDBLE xv, LDBLE* yv,
@@ -555,6 +555,7 @@ public:
 	LDBLE calc_PR(std::vector<class phase*> phase_ptrs, LDBLE P, LDBLE TK, LDBLE V_m);
 	LDBLE calc_PR();
 	int calc_vm(LDBLE tc, LDBLE pa);
+	LDBLE calc_vm0(const char *species_name, LDBLE tc, LDBLE pa, LDBLE mu);
 	int clear(void);
 	int convert_units(cxxSolution* solution_ptr);
 	class unknown* find_surface_charge_unknown(std::string& str_ptr, int plane);
@@ -995,7 +996,7 @@ public:
 		LDBLE new_Dw);
 	int reformat_surf(const char* comp_name, LDBLE fraction, const char* new_comp_name,
 		LDBLE new_Dw, int cell);
-	LDBLE viscosity(void);
+	LDBLE viscosity(cxxSurface *surf_ptr);
 	LDBLE calc_f_visc(const char *name);
 	LDBLE calc_vm_Cl(void);
 	int multi_D(LDBLE DDt, int mobile_cell, int stagnant);
@@ -1274,7 +1275,6 @@ protected:
 	LDBLE solution_pe_x;
 	LDBLE mu_x;
 	LDBLE ah2o_x;
-	LDBLE density_x;
 	LDBLE total_h_x;
 	LDBLE total_o_x;
 	LDBLE cb_x;
@@ -1614,6 +1614,7 @@ protected:
 
 	int print_viscosity;
 	LDBLE viscos, viscos_0, viscos_0_25; // viscosity of the solution, of pure water, of pure water at 25 C
+	LDBLE density_x;
 	LDBLE cell_pore_volume;
 	LDBLE cell_porosity;
 	LDBLE cell_volume;
diff --git a/Solution.cxx b/Solution.cxx
index bc1bd80e..a326adf5 100644
--- a/Solution.cxx
+++ b/Solution.cxx
@@ -81,7 +81,7 @@ cxxSolution::operator =(const cxxSolution &rhs)
 		this->total_h                    = rhs.total_h;
 		this->total_o                    = rhs.total_o;
 		this->density                    = rhs.density;
-		this->viscosity = rhs.viscosity;
+		this->viscosity                  = rhs.viscosity;
 		this->cb                         = rhs.cb;
 		this->mass_water                 = rhs.mass_water;
 		this->soln_vol                   = rhs.soln_vol;
diff --git a/Solution.h b/Solution.h
index eef728d4..c4326a8a 100644
--- a/Solution.h
+++ b/Solution.h
@@ -49,8 +49,8 @@ class cxxSolution:public cxxNumKeyword
 	void Set_cb(LDBLE l_cb)                             {this->cb = l_cb;}
 	LDBLE Get_density() const                           {return this->density;}
 	void Set_density(LDBLE l_density)                   {this->density = l_density;}
-	LDBLE Get_viscosity() const { return this->viscosity; }
-	void Set_viscosity(LDBLE l_viscos) { this->viscosity = l_viscos; }
+	LDBLE Get_viscosity() const                         { return this->viscosity; }
+	void Set_viscosity(LDBLE l_viscos)                  { this->viscosity = l_viscos; }
 	LDBLE Get_mass_water() const                        {return this->mass_water;}
 	void Set_mass_water(LDBLE l_mass_water)             {this->mass_water = l_mass_water;}
 	LDBLE Get_total_alkalinity() const                  {return this->total_alkalinity;}
diff --git a/Surface.cxx b/Surface.cxx
index ed55bb2d..f3f932a4 100644
--- a/Surface.cxx
+++ b/Surface.cxx
@@ -36,9 +36,10 @@ cxxSurface::cxxSurface(PHRQ_io *io)
 	dl_type = NO_DL;
 	sites_units = SITES_ABSOLUTE;
 	only_counter_ions = false;
-	correct_GC = false;
+	correct_D = false;
 	thickness = 1e-8;
 	debye_lengths = 0.0;
+	calc_DDL_viscosity = false;
 	DDL_viscosity = 1.0;
 	DDL_limit = 0.8;
 	transport = false;
@@ -56,9 +57,10 @@ cxxNumKeyword(io)
 	dl_type = NO_DL;
 	sites_units = SITES_ABSOLUTE;
 	only_counter_ions = false;
-	correct_GC = false;
+	correct_D = false;
 	thickness = 1e-8;
 	debye_lengths = 0.0;
+	calc_DDL_viscosity = false;
 	DDL_viscosity = 1.0;
 	DDL_limit = 0.8;
 	transport = false;
@@ -130,7 +132,7 @@ cxxSurface::dump_raw(std::ostream & s_oss, unsigned int indent, int *n_out) cons
 	s_oss << indent1;
 	s_oss << "-only_counter_ions         " << this->only_counter_ions << "\n";
 	s_oss << indent1;
-	s_oss << "-correct_GC                " << this->correct_GC << "\n";
+	s_oss << "-correct_D                " << this->correct_D << "\n";
 	s_oss << indent1;
 	s_oss << "-thickness                 " << this->thickness << "\n";
 	s_oss << indent1;
@@ -193,7 +195,7 @@ cxxSurface::read_raw(CParser & parser, bool check)
 	this->Set_tidied(true);
 
 	bool only_counter_ions_defined(false);
-	//bool correct_GC_defined(false);
+	//bool correct_D_defined(false);
 	bool thickness_defined(false);
 	bool type_defined(false);
 	bool dl_type_defined(false);
@@ -395,7 +397,7 @@ cxxSurface::read_raw(CParser & parser, bool check)
 		case 11:				// DDL_viscosity
 			if (!(parser.get_iss() >> this->DDL_viscosity))
 			{
-				this->DDL_viscosity = 0.0;
+				this->DDL_viscosity = 1.0;
 				parser.incr_input_error();
 				parser.error_msg("Expected numeric value for DDL_viscosity.",
 								 PHRQ_io::OT_CONTINUE);
@@ -473,16 +475,16 @@ cxxSurface::read_raw(CParser & parser, bool check)
 					PHRQ_io::OT_CONTINUE);
 			}
 			break;
-		case 19:				// correct_GC
-			if (!(parser.get_iss() >> this->correct_GC))
+		case 19:				// correct_D
+			if (!(parser.get_iss() >> this->correct_D))
 			{
-				this->correct_GC = false;
+				this->correct_D = false;
 				parser.incr_input_error();
 				parser.
-					error_msg("Expected boolean value for correct_GC.",
+					error_msg("Expected boolean value for correct_D.",
 						PHRQ_io::OT_CONTINUE);
 			}
-			//correct_GC_defined = true;
+			//correct_D_defined = true;
 			break;
 		}
 		if (opt == CParser::OPT_EOF || opt == CParser::OPT_KEYWORD)
@@ -498,11 +500,11 @@ cxxSurface::read_raw(CParser & parser, bool check)
 				error_msg("Only_counter_ions not defined for SURFACE_RAW input.",
 				PHRQ_io::OT_CONTINUE);
 		}
-		//if (correct_GC_defined == false)
+		//if (correct_D_defined == false)
 		//{
 		//	parser.incr_input_error();
 		//	parser.
-		//		error_msg("correct_GC not defined for SURFACE_RAW input.",
+		//		error_msg("correct_D not defined for SURFACE_RAW input.",
 		//		PHRQ_io::OT_CONTINUE);
 		//}
 		if (thickness_defined == false)
@@ -582,7 +584,7 @@ cxxSurface::add(const cxxSurface & addee_in, LDBLE extensive)
 	if (this->surface_comps.size() == 0)
 	{
 		this->only_counter_ions = addee.only_counter_ions;
-		this->correct_GC = addee.correct_GC;
+		this->correct_D = addee.correct_D;
 		this->dl_type = addee.dl_type;
 		this->type = addee.type;
 		this->sites_units = addee.sites_units;
@@ -754,7 +756,7 @@ cxxSurface::Serialize(Dictionary & dictionary, std::vector < int >&ints,
 	doubles.push_back(this->debye_lengths);
 	doubles.push_back(this->DDL_viscosity);
 	doubles.push_back(this->DDL_limit);
-	ints.push_back(this->correct_GC ? 1 : 0);
+	ints.push_back(this->correct_D ? 1 : 0);
 	ints.push_back(this->transport ? 1 : 0);
 	this->totals.Serialize(dictionary, ints, doubles);
 	ints.push_back(this->solution_equilibria ? 1 : 0);
@@ -801,7 +803,7 @@ cxxSurface::Deserialize(Dictionary & dictionary, std::vector < int >&ints,
 	this->debye_lengths = doubles[dd++];
 	this->DDL_viscosity = doubles[dd++];
 	this->DDL_limit = doubles[dd++];
-	this->correct_GC = (ints[ii++] != 0);
+	this->correct_D = (ints[ii++] != 0);
 	this->transport = (ints[ii++] != 0);
 	this->totals.Deserialize(dictionary, ints, doubles, ii, dd);
 	this->solution_equilibria = (ints[ii++] != 0);
@@ -830,6 +832,6 @@ const std::vector< std::string >::value_type temp_vopts[] = {
 	std::vector< std::string >::value_type("n_solution"),	        // 16
 	std::vector< std::string >::value_type("totals"), 	            // 17
 	std::vector< std::string >::value_type("tidied"),	            // 18
-	std::vector< std::string >::value_type("correct_gc")	        // 19
+	std::vector< std::string >::value_type("correct_d")	            // 19
 };
 const std::vector< std::string > cxxSurface::vopts(temp_vopts, temp_vopts + sizeof temp_vopts / sizeof temp_vopts[0]);	
diff --git a/Surface.h b/Surface.h
index f01c716c..b9ba60dd 100644
--- a/Surface.h
+++ b/Surface.h
@@ -65,10 +65,12 @@ public:
 	void Set_debye_lengths(LDBLE t) {debye_lengths = t;}
 	LDBLE Get_DDL_viscosity(void) const {return DDL_viscosity;}
 	void Set_DDL_viscosity(LDBLE t) {DDL_viscosity = t;}
+	void Calc_DDL_viscosity(bool tf) {calc_DDL_viscosity = tf;}
+	bool Get_calc_viscosity(void) const { return calc_DDL_viscosity; }
 	LDBLE Get_DDL_limit(void) const {return DDL_limit;}
 	void Set_DDL_limit(LDBLE t) {DDL_limit = t;}
-	bool Get_correct_GC(void) const { return correct_GC; }
-	void Set_correct_GC(bool tf) { correct_GC = tf; }
+	bool Get_correct_D(void) const { return correct_D; }
+	void Set_correct_D(bool tf) { correct_D = tf; }
 	std::vector<LDBLE> Donnan_factors;
 	bool Get_transport(void) const {return transport;}
 	void Set_transport(bool tf) {transport = tf;}
@@ -93,8 +95,9 @@ protected:
 	LDBLE thickness;
 	LDBLE debye_lengths;
 	LDBLE DDL_viscosity;
+	bool calc_DDL_viscosity;
 	LDBLE DDL_limit;
-	bool correct_GC;
+	bool correct_D;
 	bool transport;
 	cxxNameDouble totals;
 	bool solution_equilibria;
diff --git a/SurfaceCharge.cxx b/SurfaceCharge.cxx
index 5d2857d8..22624369 100644
--- a/SurfaceCharge.cxx
+++ b/SurfaceCharge.cxx
@@ -36,6 +36,8 @@ PHRQ_base(io)
 	grams = 0.0;
 	charge_balance = 0.0;
 	mass_water = 0.0;
+	DDL_viscosity = 0.0;
+	f_free = 0.0;
 	la_psi = 0.0;
 	capacitance[0] = 1.0;
 	capacitance[1] = 5.0;
@@ -68,6 +70,7 @@ cxxSurfaceCharge::dump_xml(std::ostream & s_oss, unsigned int indent) const
 		charge_balance << "\"" << "\n";
 	s_oss << indent0 << "mass_water=\"" << this->
 		mass_water << "\"" << "\n";
+	s_oss << indent0 << "f_free=\"" << this->f_free << "\"" << "\n";
 	s_oss << indent0 << "la_psi=\"" << this->la_psi << "\"" << "\n";
 	s_oss << indent0 << "capacitance=\"" << this->
 		capacitance[0] << " " << this->capacitance[0] << "\"" << "\n";
@@ -98,6 +101,8 @@ cxxSurfaceCharge::dump_raw(std::ostream & s_oss, unsigned int indent) const
 	s_oss << indent0 << "-grams                   " << this->grams << "\n";
 	s_oss << indent0 << "-charge_balance          " << this->charge_balance << "\n";
 	s_oss << indent0 << "-mass_water              " << this->mass_water << "\n";
+	s_oss << indent0 << "-f_free                  " << this->f_free << "\n";
+	s_oss << indent0 << "-ddl_viscosity           " << this->DDL_viscosity << "\n";
 	s_oss << indent0 << "-la_psi                  " << this->la_psi << "\n";
 	s_oss << indent0 << "-capacitance0            " << this->capacitance[0] << "\n";
 	s_oss << indent0 << "-capacitance1            " << this->capacitance[1] << "\n";
@@ -155,6 +160,7 @@ cxxSurfaceCharge::read_raw(CParser & parser, bool check)
 	bool capacitance0_defined(false);
 	bool capacitance1_defined(false);
 	bool g_map_first(true);
+	bool DDL_viscosity_defined(false);
 
 	for (;;)
 	{
@@ -225,7 +231,6 @@ cxxSurfaceCharge::read_raw(CParser & parser, bool check)
 			mass_water_defined = true;
 			break;
 
-
 		case 5:				// la_psi
 			if (!(parser.get_iss() >> this->la_psi))
 			{
@@ -366,10 +371,27 @@ cxxSurfaceCharge::read_raw(CParser & parser, bool check)
 				}
 			}
 			opt_save = 16;
-
-
-
 			break;
+		case 17:				// f_free of water
+			if (!(parser.get_iss() >> this->f_free))
+			{
+				this->f_free = 0;
+				parser.incr_input_error();
+				parser.error_msg("Expected numeric value for f_free of mass_water.",
+					PHRQ_io::OT_CONTINUE);
+			}
+			break;
+		case 18:				// DDL_viscosity
+			if (!(parser.get_iss() >> this->DDL_viscosity))
+			{
+				this->DDL_viscosity = 1.0;
+				parser.incr_input_error();
+				parser.error_msg("Expected numeric value for DDL_viscosity.",
+					PHRQ_io::OT_CONTINUE);
+			}
+			DDL_viscosity_defined = true;
+			break;
+
 		}
 		if (opt == CParser::OPT_EOF || opt == CParser::OPT_KEYWORD)
 			break;
@@ -454,9 +476,11 @@ cxxSurfaceCharge::add(const cxxSurfaceCharge & addee, LDBLE extensive)
 	this->mass_water += addee.mass_water * extensive;
 	this->la_psi = this->la_psi * f1 + addee.la_psi * f2;
 	this->capacitance[0] =
-		this->capacitance[0] * f1 + this->capacitance[0] * f2;
+		this->capacitance[0] * f1 + addee.capacitance[0] * f2;
 	this->capacitance[1] =
-		this->capacitance[1] * f1 + this->capacitance[1] * f2;
+		this->capacitance[1] * f1 + addee.capacitance[1] * f2;
+	this->f_free = this->f_free * f1 + addee.f_free * f2;
+	this->DDL_viscosity = this->DDL_viscosity * f1 + addee.DDL_viscosity * f2;
 	this->diffuse_layer_totals.add_extensive(addee.diffuse_layer_totals, extensive);
 }
 
@@ -486,6 +510,8 @@ cxxSurfaceCharge::Serialize(Dictionary & dictionary, std::vector < int >&ints,
 	doubles.push_back(this->sigma1);
 	doubles.push_back(this->sigma2);
 	doubles.push_back(this->sigmaddl);
+	doubles.push_back(this->f_free);
+	doubles.push_back(this->DDL_viscosity);
 	ints.push_back((int) this->g_map.size());
 	{
 		std::map<LDBLE, cxxSurfDL>::iterator it;
@@ -523,6 +549,8 @@ cxxSurfaceCharge::Deserialize(Dictionary & dictionary, std::vector < int >&ints,
 	this->sigma1 = doubles[dd++];
 	this->sigma2 = doubles[dd++];
 	this->sigmaddl = doubles[dd++];
+	this->f_free = doubles[dd++];
+	this->DDL_viscosity = doubles[dd++];
 	{
 		this->g_map.clear();
 		int count = ints[ii++];
@@ -581,6 +609,9 @@ const std::vector< std::string >::value_type temp_vopts[] = {
 	std::vector< std::string >::value_type("sigma2"),	            // 13 
 	std::vector< std::string >::value_type("sigmaddl"),	            // 14
 	std::vector< std::string >::value_type("g_map"),	            // 15
-	std::vector< std::string >::value_type("diffuse_layer_species") // 16
+	std::vector< std::string >::value_type("diffuse_layer_species"),// 16
+	std::vector< std::string >::value_type("f_free"),               // 17
+	std::vector< std::string >::value_type("ddl_viscosity")         // 18
+
 };									   
 const std::vector< std::string > cxxSurfaceCharge::vopts(temp_vopts, temp_vopts + sizeof temp_vopts / sizeof temp_vopts[0]);	
diff --git a/SurfaceCharge.h b/SurfaceCharge.h
index 091b26b7..2333a331 100644
--- a/SurfaceCharge.h
+++ b/SurfaceCharge.h
@@ -87,6 +87,10 @@ public:
 	void Set_charge_balance(LDBLE d) {this->charge_balance = d;}
 	LDBLE Get_mass_water() const {return this->mass_water;}
 	void Set_mass_water(LDBLE d) {this->mass_water = d;}
+	LDBLE Get_DDL_viscosity(void) const { return DDL_viscosity; }
+	void Set_DDL_viscosity(LDBLE t) { DDL_viscosity = t; }
+	LDBLE Get_f_free() const {return this->f_free;}
+	void Set_f_free(LDBLE d) {this->f_free = d;}
 	LDBLE Get_la_psi() const {return this->la_psi;}
 	void Set_la_psi(LDBLE d) {this->la_psi = d;}
 	LDBLE Get_capacitance0() const {return this->capacitance[0];}
@@ -117,6 +121,8 @@ protected:
 	LDBLE grams;
 	LDBLE charge_balance;
 	LDBLE mass_water;
+	LDBLE DDL_viscosity;
+	LDBLE f_free;
 	LDBLE la_psi;
 	LDBLE capacitance[2];
 	cxxNameDouble diffuse_layer_totals;
diff --git a/basicsubs.cpp b/basicsubs.cpp
index bf545b4f..9f4116b8 100644
--- a/basicsubs.cpp
+++ b/basicsubs.cpp
@@ -22,20 +22,20 @@ static char THIS_FILE[] = __FILE__;
 
 /* ---------------------------------------------------------------------- */
 LDBLE Phreeqc::
-activity(const char* species_name)
+activity(const char *species_name)
 /* ---------------------------------------------------------------------- */
 {
-	class species* s_ptr;
+	class species *s_ptr;
 	LDBLE a;
 
 	s_ptr = s_search(species_name);
 	if (s_ptr == s_h2o)
 	{
-		a = pow((LDBLE)10., s_h2o->la);
+		a = pow((LDBLE) 10., s_h2o->la);
 	}
 	else if (s_ptr == s_eminus)
 	{
-		a = pow((LDBLE)10., s_eminus->la);
+		a = pow((LDBLE) 10., s_eminus->la);
 	}
 	else if (s_ptr == NULL || s_ptr->in == FALSE)
 	{
@@ -43,17 +43,17 @@ activity(const char* species_name)
 	}
 	else
 	{
-		a = pow((LDBLE)10., s_ptr->lm + s_ptr->lg);
+		a = pow((LDBLE) 10., s_ptr->lm + s_ptr->lg);
 	}
 	return (a);
 }
 
 /* ---------------------------------------------------------------------- */
 LDBLE Phreeqc::
-activity_coefficient(const char* species_name)
+activity_coefficient(const char *species_name)
 /* ---------------------------------------------------------------------- */
 {
-	class species* s_ptr;
+	class species *s_ptr;
 	LDBLE g, dum = 0.0;
 
 	s_ptr = s_search(species_name);
@@ -61,7 +61,7 @@ activity_coefficient(const char* species_name)
 	{
 		if (s_ptr->type == EX && s_ptr->equiv && s_ptr->alk)
 			dum = log10(s_ptr->equiv / s_ptr->alk);
-		g = pow((LDBLE)10., s_ptr->lg - dum);
+		g = pow((LDBLE) 10., s_ptr->lg - dum);
 	}
 	else
 	{
@@ -72,10 +72,10 @@ activity_coefficient(const char* species_name)
 
 /* ---------------------------------------------------------------------- */
 LDBLE Phreeqc::
-log_activity_coefficient(const char* species_name)
+log_activity_coefficient(const char *species_name)
 /* ---------------------------------------------------------------------- */
 {
-	class species* s_ptr;
+	class species *s_ptr;
 	LDBLE g, dum = 0.0;
 
 	s_ptr = s_search(species_name);
@@ -94,10 +94,10 @@ log_activity_coefficient(const char* species_name)
 
 /* ---------------------------------------------------------------------- */
 LDBLE Phreeqc::
-aqueous_vm(const char* species_name)
+aqueous_vm(const char *species_name)
 /* ---------------------------------------------------------------------- */
 {
-	class species* s_ptr;
+	class species *s_ptr;
 	LDBLE g;
 
 	s_ptr = s_search(species_name);
@@ -113,10 +113,10 @@ aqueous_vm(const char* species_name)
 }
 /* ---------------------------------------------------------------------- */
 LDBLE Phreeqc::
-phase_vm(const char* phase_name)
+phase_vm(const char *phase_name)
 /* ---------------------------------------------------------------------- */
 {
-	class phase* phase_ptr;
+	class phase *phase_ptr;
 	int l;
 	LDBLE g;
 
@@ -136,7 +136,7 @@ LDBLE Phreeqc::
 sa_declercq(double sa_type, double Sa, double d, double m, double m0, double gfw)
 /* ---------------------------------------------------------------------- */
 {
-	if (sa_type == 0)
+	if (sa_type == 0) 
 	{
 		// surface-area-calculation-Fixed_Surface
 		return Sa;
@@ -147,14 +147,14 @@ sa_declercq(double sa_type, double Sa, double d, double m, double m0, double gfw
 		double mass0 = m0 * gfw;
 		double V0 = mass0 / d;
 		double St0 = mass0 * Sa;        // total surface
-		double a0 = pow(V0, 1.0 / 3.0);   // side length
-		double Sp0 = 6.0 * a0 * a0;       // surface particle
+		double a0 = pow(V0, 1.0/3.0);   // side length
+		double Sp0 = 6.0 * a0*a0;       // surface particle
 		double np = St0 / Sp0;          // number of particles
-		double RATS = Sa / St0;
+	    double RATS = Sa / St0;
 		double mass = m * gfw;
 		double V = mass / d;
-		double a = pow(V, 1.0 / 3.0);
-		double St = 6.0 * a * a * np;
+		double a = pow(V, 1.0/3.0); 
+		double St = 6.0 * a*a*np;
 		return St * RATS;               // total current surface
 	}
 	else if (sa_type == 2)
@@ -163,47 +163,34 @@ sa_declercq(double sa_type, double Sa, double d, double m, double m0, double gfw
 		double mass0 = m0 * gfw;
 		double V0 = mass0 / d;                         // volume
 		double St0 = mass0 * Sa;                       // total surface
-		double a0 = pow(3.0 * V0 / (4.0 * pi), 1.0 / 3.0); // ((3*V0)/(4 * 3.14159265359))^(1/3)  
+		double a0 = pow(3.0 * V0/(4.0 * pi), 1.0/3.0); // ((3*V0)/(4 * 3.14159265359))^(1/3)  
 		double Sp0 = (4.0 * pi) * a0 * a0;             // surface particle
 		double np = St0 / Sp0;                         // number of particles
 		double RATS = Sa / St0;
-
+ 
 		double mass = m * gfw;
 		double V = mass / d;
-		double a = pow(3.0 * V / (4.0 * pi), 1.0 / 3.0);  //((3*V)/(4 * 3.14159265359))^(1/3)
+		double a = pow(3.0 * V/(4.0 * pi), 1.0/3.0);  //((3*V)/(4 * 3.14159265359))^(1/3)
 		double St = 4.0 * pi * a * a * np;
 		return St * RATS;                             // total current surface
 	}
-	error_string = sformatf("Unknown surface area type in SA_DECLERCQ %d.", (int)sa_type);
+	error_string = sformatf( "Unknown surface area type in SA_DECLERCQ %d.", (int) sa_type);
 	error_msg(error_string, CONTINUE);
 	input_error++;
 	return (MISSING);
-
+ 
 }
 
 /* ---------------------------------------------------------------------- */
 LDBLE Phreeqc::
-diff_c(const char* species_name)
+diff_c(const char *species_name)
 /* ---------------------------------------------------------------------- */
 {
-	class species* s_ptr;
-	LDBLE ka, l_z, Dw, ff, sqrt_mu;
+	class species *s_ptr;
+	LDBLE ka, l_z, Dw, ff, sqrt_mu, a, a2, a3, av;
 	sqrt_mu = sqrt(mu_x);
 
 	s_ptr = s_search(species_name);
-	//LDBLE g;
-	//if (s_ptr != NULL /*&& s_ptr->in != FALSE && s_ptr->type < EMINUS*/)
-	//{
-	//	g = s_ptr->dw;
-	//	if (s_ptr->dw_t)
-	//			g *= exp(s_ptr->dw_t / tk_x - s_ptr->dw_t / 298.15);
-	//	g *= viscos_0_25 / viscos * tk_x / 298.15;
-	//}
-	//else
-	//{
-	//	g = 0;
-	//}
-	//return (g);
 	if (s_ptr == NULL)
 		return(0);
 	if ((Dw = s_ptr->dw) == 0)
@@ -213,179 +200,99 @@ diff_c(const char* species_name)
 		else
 			return(0);
 	}
-	if ((l_z = fabs(s_ptr->z)) == 0)
+	if (correct_Dw)
 	{
-		//l_z = 1; // only a 1st approximation for correct_Dw in electrical field
-	}
-	else
-	{
-		if (s_ptr->dw_a2)
-			ka = DH_B * s_ptr->dw_a2 * sqrt_mu / (1 + pow(mu_x, 0.75));
-		else
-			ka = DH_B * 4.73 * sqrt_mu / (1 + pow(mu_x, 0.75));
-		if (s_ptr->dw_a)
+		if ((l_z = fabs(s_ptr->z)) == 0)
 		{
-			ff = exp(-s_ptr->dw_a * DH_A * l_z * sqrt_mu / (1 + ka));
-			//if (print_viscosity && s_ptr->dw_a_visc)
-			//	ff *= pow((viscos_0 / viscos), s_ptr->dw_a_visc);
+			//l_z = 1; // only a 1st approximation for correct_Dw in electrical field
 		}
 		else
 		{
-			ff = exp(-1.6 * DH_A * l_z * sqrt_mu / (1 + ka));
+			if (print_viscosity)
+			{
+				a = (s_ptr->dw_a ? s_ptr->dw_a : 1.6);
+				a2 = (s_ptr->dw_a2 ? s_ptr->dw_a2 : 4.73);
+				av = (s_ptr->dw_a_visc ? pow((viscos_0 / viscos), s_ptr->dw_a_visc) : 1);
+				a3 = (s_ptr->dw_a3 ? pow(mu_x, s_ptr->dw_a3) : s_ptr->dw_a_visc ? 1 : pow(mu_x, 0.75));
+			}
+			else
+			{
+				a = (s_ptr->dw_a ? s_ptr->dw_a : 1.6);
+				a2 = (s_ptr->dw_a2 ? s_ptr->dw_a2 : 4.73);
+				av = 1.0;
+				a3 = (s_ptr->dw_a3 ? pow(mu_x, s_ptr->dw_a3) : pow(mu_x, 0.75));
+			}
+			ka = DH_B * a2 * sqrt_mu / (1 + a3);
+			ff = av * exp(-a * DH_A * l_z * sqrt_mu / (1 + ka));
+			Dw *= ff;
 		}
-		Dw *= ff;
 	}
-
 	if (tk_x != 298.15 && s_ptr->dw_t)
 		Dw *= exp(s_ptr->dw_t / tk_x - s_ptr->dw_t / 298.15);
 
-	s_ptr->dw_corr = Dw;
-	return (Dw * viscos_0_25 / viscos_0);
+	s_ptr->dw_corr = Dw * viscos_0_25 / viscos_0;
+	return s_ptr->dw_corr;
 }
 /* ---------------------------------------------------------------------- */
 LDBLE Phreeqc::
-setdiff_c(const char* species_name, double d)
+setdiff_c(const char *species_name, double d)
 /* ---------------------------------------------------------------------- */
 {
-	class species* s_ptr;
-	LDBLE ka, l_z, Dw, ff, sqrt_mu;
+	class species *s_ptr;
+	LDBLE ka, l_z, Dw, ff, sqrt_mu, a, a2, a3, av;
 	sqrt_mu = sqrt(mu_x);
 
 	s_ptr = s_search(species_name);
-
-	//LDBLE g;
-	//s_ptr = s_search(species_name);
-	//if (s_ptr != NULL)
-	//{
-
-	//	s_ptr->dw = d;
-	//	g = s_ptr->dw;
-	//	if (s_ptr->dw_t)
-	//			g *= exp(s_ptr->dw_t / tk_x - s_ptr->dw_t / 298.15);
-	//	g *= viscos_0_25 / viscos * tk_x / 298.15;;
-	//}
-	//else
-	//{
-	//	g = 0;
-	//}
-	//return (g);
 	if (s_ptr == NULL)
 		return(0);
 	Dw = s_ptr->dw = d;
-	if ((l_z = fabs(s_ptr->z)) == 0)
+	if (correct_Dw)
 	{
-		//l_z = 1; // only a 1st approximation for correct_Dw in electrical field
-	}
-	else
-	{
-		if (s_ptr->dw_a2)
-			ka = DH_B * s_ptr->dw_a2 * sqrt_mu / (1 + pow(mu_x, 0.75));
-		else
-			ka = DH_B * 4.73 * sqrt_mu / (1 + pow(mu_x, 0.75));
-		if (s_ptr->dw_a)
+		if ((l_z = fabs(s_ptr->z)) == 0)
 		{
-			ff = exp(-s_ptr->dw_a * DH_A * l_z * sqrt_mu / (1 + ka));
-			//if (print_viscosity && s_ptr->dw_a_visc)
-			//	ff *= pow((viscos_0 / viscos), s_ptr->dw_a_visc);
+			//l_z = 1; // only a 1st approximation for correct_Dw in electrical field
 		}
 		else
 		{
-			ff = exp(-1.6 * DH_A * l_z * sqrt_mu / (1 + ka));
+			if (print_viscosity)
+			{
+				a = (s_ptr->dw_a ? s_ptr->dw_a : 1.6);
+				a2 = (s_ptr->dw_a2 ? s_ptr->dw_a2 : 4.73);
+				av = (s_ptr->dw_a_visc ? pow((viscos_0 / viscos), s_ptr->dw_a_visc) : 1);
+				a3 = (s_ptr->dw_a3 ? pow(mu_x, s_ptr->dw_a3) : 1);
+			}
+			else
+			{
+				a = (s_ptr->dw_a ? s_ptr->dw_a : 1.6);
+				a2 = (s_ptr->dw_a2 ? s_ptr->dw_a2 : 4.73);
+				av = 1.0;
+				a3 = (s_ptr->dw_a3 ? pow(mu_x, s_ptr->dw_a3) : s_ptr->dw_a_visc ? 1 : pow(mu_x, 0.75));
+			}
+			ka = DH_B * a2 * sqrt_mu / (1 + a3);
+			ff = av * exp(-a * DH_A * l_z * sqrt_mu / (1 + ka));
+			Dw *= ff;
 		}
-		Dw *= ff;
 	}
-
 	if (tk_x != 298.15 && s_ptr->dw_t)
-		Dw *= exp(s_ptr->dw_t / tk_x - s_ptr->dw_t / 298.15);
+			Dw *= exp(s_ptr->dw_t / tk_x - s_ptr->dw_t / 298.15);
 
-	s_ptr->dw_corr = Dw;
-	return (Dw * viscos_0_25 / viscos_0);
+	s_ptr->dw_corr = Dw * viscos_0_25 / viscos_0;
+	return s_ptr->dw_corr;
 }
 /* ---------------------------------------------------------------------- */
 LDBLE Phreeqc::
 calc_SC(void)
 /* ---------------------------------------------------------------------- */
 {
-	//int i;
-	//LDBLE lm, a, l_z, Dw, SC, ff;
-
-	//SC = 0;
-# ifdef SKIP
-	for (i = 0; i < count_species_list; i++)
-	{
-		if (species_list[i].s->type == EX)
-			continue;
-		if (species_list[i].s->type == SURF)
-			continue;
-		if (i > 0
-			&& strcmp(species_list[i].s->name,
-				species_list[i - 1].s->name) == 0)
-			continue;
-		if (species_list[i].s == s_h2o)
-			continue;
-		if ((Dw = species_list[i].s->dw) == 0)
-			continue;
-		if ((l_z = fabs(species_list[i].s->z)) == 0)
-			continue;
-
-		lm = species_list[i].s->lm;
-		if (lm > -9)
-		{
-			ff = (mu_x < .36 * l_z ? 0.6 / sqrt(l_z) : sqrt(mu_x) / l_z);
-
-			ff *= species_list[i].s->lg;
-			if (ff > 0) ff = 0;
-			a = under(lm + ff);
-			if (species_list[i].s->dw_t)
-				Dw *= exp(species_list[i].s->dw_t / tk_x - species_list[i].s->dw_t / 298.15); // the viscosity multiplier is done in SC
-			SC += a * l_z * l_z * Dw;
-		}
-	}
-	SC *= 1e7 * F_C_MOL * F_C_MOL / (R_KJ_DEG_MOL * 298160.0);
-	/* correct for temperature dependency...
-		  SC_T = SC_298 * (Dw_T / T) * (298 / Dw_298) and
-			Dw_T = Dw_298 * (T / 298) * (viscos_298 / viscos_T) give:
-		SC_T = SC_298 * (viscos_298 / viscos_T)
-	*/
-	SC *= viscos_0_25 / viscos;
-
-	return (SC);
-	//# endif
-	for (i = 0; i < (int)this->s_x.size(); i++)
-	{
-		if (s_x[i]->type != AQ && s_x[i]->type != HPLUS)
-			continue;
-		if ((Dw = s_x[i]->dw) == 0)
-			continue;
-		if ((l_z = fabs(s_x[i]->z)) == 0)
-			continue;
-
-		lm = s_x[i]->lm;
-		if (lm > -9)
-		{
-			ff = (mu_x < .36 * l_z ? 0.6 / sqrt(l_z) : sqrt(mu_x) / l_z);
-
-			ff *= s_x[i]->lg;
-			if (ff > 0) ff = 0;
-			a = under(lm + ff);
-			if (s_x[i]->dw_t)
-				Dw *= exp(s_x[i]->dw_t / tk_x - s_x[i]->dw_t / 298.15); // the viscosity multiplier is done in SC
-			SC += a * l_z * l_z * Dw;
-		}
-	}
-	SC *= 1e7 * F_C_MOL * F_C_MOL / (R_KJ_DEG_MOL * 298160.0);
-	/* correct for temperature dependency...
-		  SC_T = SC_298 * (Dw_T / T) * (298 / Dw_298) and
-			Dw_T = Dw_298 * (T / 298) * (viscos_298 / viscos_T) give:
-		SC_T = SC_298 * (viscos_298 / viscos_T)
-	*/
-	SC *= viscos_0_25 / viscos;
-
-	return (SC);
-# endif
+	class species *s_ptr;
 	int i;
-	LDBLE ka, l_z, Dw, ff, sqrt_mu;
+	LDBLE ka, l_z, Dw, ff, sqrt_mu, a, a2, a3, av, v_Cl = 1;
 	sqrt_mu = sqrt(mu_x);
+	bool Falk = false;
+	s_ptr = s_search("H+");
+	if (s_ptr == NULL)
+		return(0);
+	else if (s_ptr->dw_a3 > 24) Falk = true;
 
 	SC = 0;
 	//LDBLE ta1, ta2, ta3, ta4;
@@ -401,147 +308,252 @@ calc_SC(void)
 	//		break;
 	//	}
 	//}
-	for (i = 0; i < (int)this->s_x.size(); i++)
+	av = 0;
+	if (!Falk)
 	{
-		if (s_x[i]->type != AQ && s_x[i]->type != HPLUS)
-			continue;
-		if ((Dw = s_x[i]->dw) == 0)
+		for (i = 0; i < (int)this->s_x.size(); i++)
 		{
-			if (correct_Dw)
-				Dw = default_Dw;
-			else
+			if (s_x[i]->type != AQ && s_x[i]->type != HPLUS)
 				continue;
-		}
-		if (s_x[i]->lm < min_dif_LM)
-			continue;
-		if ((l_z = fabs(s_x[i]->z)) == 0)
-		{
-			//l_z = 1; // only a 1st approximation for correct_Dw in electrical field
-		}
-		else
-		{
-			if (s_x[i]->dw_a2)
-				ka = DH_B * s_x[i]->dw_a2 * sqrt_mu / (1 + pow(mu_x, 0.75));
-			else
+			if ((Dw = s_x[i]->dw) == 0)
 			{
-				ka = DH_B * 4.73 * sqrt_mu / (1 + pow(mu_x, 0.75));
-				//ka = DH_B * ta1 * sqrt_mu / (1 + pow(mu_x, ta2));
-				//ka = DH_B * ta1 * sqrt_mu / (1 + mu_x / ta2);
+				if (correct_Dw)
+					Dw = default_Dw;
+				else
+					continue;
 			}
-			if (s_x[i]->dw_a)
+			if (s_x[i]->lm < min_dif_LM)
+				continue;
+			if (tk_x != 298.15)
 			{
-				ff = exp(-s_x[i]->dw_a * DH_A * l_z * sqrt_mu / (1 + ka));
-				//if (print_viscosity && s_x[i]->dw_a_visc)
-				//	ff *= pow((viscos_0 / viscos), s_x[i]->dw_a_visc);
+				if (s_x[i]->dw_t)
+					Dw *= exp(s_x[i]->dw_t / tk_x - s_x[i]->dw_t / 298.15);
+				//else
+				//{
+				//	Dw *= exp(ta1 / tk_x - ta1 / 298.15);
+				//}
+			}
+			// correct for temperature dependent viscosity of pure water...
+			Dw *= viscos_0_25 / viscos_0;
+			s_x[i]->dw_corr = Dw;
+			if ((l_z = fabs(s_x[i]->z)) == 0)
+			{
+				//l_z = 1; // only a 1st approximation for correct_Dw in electrical field
+				continue;
 			}
 			else
 			{
-				ff = exp(-1.6 * DH_A * l_z * sqrt_mu / (1 + ka));
-				//ff = exp(-ta3 * DH_A * l_z * sqrt_mu / (1 + ka));
+				//if (s_x[i]->dw_a2)
+				//	ka = DH_B * s_x[i]->dw_a2 * sqrt_mu / (1 + pow(mu_x, 0.259));
+				//	//ka = DH_B * s_x[i]->dw_a2 * sqrt_mu / (1 + pow(mu_x, 0.75));
+				//else
+				//{
+				//	ka = DH_B * 4.73 * sqrt_mu / (1 + pow(mu_x, 0.259));
+				//	//ka = DH_B * ta1 * sqrt_mu / (1 + pow(mu_x, ta2));
+				//	//ka = DH_B * ta1 * sqrt_mu / (1 + mu_x / ta2);
+				//}
+				//if (s_x[i]->dw_a)
+				//{
+				//	ff = exp(-s_x[i]->dw_a * DH_A * l_z * sqrt_mu / (1 + ka));
+				//	if (print_viscosity && s_x[i]->dw_a_visc)
+				//		ff *= pow((viscos_0 / viscos), s_x[i]->dw_a_visc);
+				//}
+				//else
+				//{
+				//	ff = exp(-1.6 * DH_A * l_z * sqrt_mu / (1 + ka));
+				//	//ff = exp(-ta3 * DH_A * l_z * sqrt_mu / (1 + ka));
+				//}
+				//Dw *= ff;
+				s_ptr = s_x[i];
+				if (print_viscosity)
+				{
+					a = (s_ptr->dw_a ? s_ptr->dw_a : 1.6);
+					a2 = (s_ptr->dw_a2 ? s_ptr->dw_a2 : 4.73);
+					av = (s_ptr->dw_a_visc ? pow((viscos_0 / viscos), s_ptr->dw_a_visc) : 1);
+					a3 = (s_ptr->dw_a3 ? pow(mu_x, s_ptr->dw_a3) : s_ptr->dw_a_visc ? 1 : pow(mu_x, 0.75));
+				}
+				else
+				{
+					a = (s_ptr->dw_a ? s_ptr->dw_a : 1.6);
+					a2 = (s_ptr->dw_a2 ? s_ptr->dw_a2 : 4.73);
+					av = 1.0;
+					a3 = (s_ptr->dw_a3 ? pow(mu_x, s_ptr->dw_a3) : pow(mu_x, 0.75));
+				}
+				ka = DH_B * a2 * sqrt_mu / (1 + a3);
+				ff = av * exp(-a * DH_A * l_z * sqrt_mu / (1 + ka));
 			}
+
 			Dw *= ff;
+			s_x[i]->dw_t_SC = s_x[i]->moles / mass_water_aq_x * l_z * l_z * Dw;
+			SC += s_x[i]->dw_t_SC;
 		}
-		if (tk_x != 298.15)
+		SC *= 1e7 * F_C_MOL * F_C_MOL / (R_KJ_DEG_MOL * 298150.0);
+		return (SC);
+	}
+	else
+	{
+		/* the phreeqc equation from Appelo, 2017, CCR 101, 102 with viscosity correction, e.g. for SO4-2 and its complexes:
+		         Dw      dw_t    a     a2     visc   -5< a3 <5
+			-dw 1.07e-9  236  0.7281  3.452  -0.1515  -3.043  # obsolete
+		  or
+		   Debye-Onsager with (1 + ka)^2 in the denominator,
+			 for the individual ions according to their contribution to mu, with sqrt charge multiplier for B2 and 
+			 a in ka corrected by volume (or mu^a2, if a3 = -10), and * (viscos_0 / viscos)^av 
+			      Dw      dw_t    a     a2      visc  a3 = (0) or >5
+			 -dw 1.03e-9  -14    4.03  0.8341  1.679    # Li+, ka = DH_B * a * (1 + (vm - v0))^a2 * mu^0.5
+		 */
+		LDBLE q, sqrt_q, B1, B2, m_plus, m_min, eq_plus, eq_min, eq_dw_plus, eq_dw_min, z_plus, z_min, t1, Dw_SC;
+
+		m_plus = m_min = eq_plus = eq_min = eq_dw_plus = eq_dw_min = z_plus = z_min = 0;
+		SC = 0;
+		LDBLE eps_c = eps_r; // Cl concentration corrected eps_r
+		// average z and Dw for transport numbers t1_0 and t2_0 at zero conc's, and q of the solution...
+		for (i = 0; i < (int)this->s_x.size(); i++)
 		{
-			if (s_x[i]->dw_t)
+			if (s_x[i]->type != AQ && s_x[i]->type != HPLUS)
+				continue;
+			if (s_x[i]->lm < min_dif_LM)
+				continue;
+			if ((Dw = s_x[i]->dw) == 0)
+			{
+				if (correct_Dw) Dw = default_Dw; // or charge based...Dw = l_z > 0 ? 1.6e-9 / l_z : 2e-9 / -l_z;
+				else continue;
+			}
+			if (tk_x != 298.15 && s_x[i]->dw_t)
 				Dw *= exp(s_x[i]->dw_t / tk_x - s_x[i]->dw_t / 298.15);
-			//else
-			//{
-			//	Dw *= exp(ta1 / tk_x - ta1 / 298.15);
-			//}
+			Dw *= viscos_0_25 / viscos_0;
+			s_x[i]->dw_corr = Dw;
+
+			if ((l_z = s_x[i]->z) == 0)
+				continue;
+
+			if (l_z > 0)
+			{
+				m_plus += s_x[i]->moles;
+				a = s_x[i]->moles * l_z;
+				eq_plus += a;
+				eq_dw_plus += a * Dw;
+			}
+			else
+			{
+				m_min += s_x[i]->moles;
+				a = s_x[i]->moles * l_z;
+				eq_min -= a;
+				eq_dw_min -= a * Dw;
+			}
 		}
-		s_x[i]->dw_corr = Dw;
+		// q = z1 * z2 / ((z2 * t1_0 + z1 * t2_0) * (z1 + z2)); 
+		//     z1 = z_plus, z2 = z_min, t1_0 = (eq_dw_plus / m_plus) / (eq_dw_plus / m_plus + eq_dw_min / m_min)
+		//a = (eq_plus - eq_min) / 2;
+		//eq_min += a;
+		//eq_plus -= a;
+		z_plus = eq_plus / m_plus; // |av_z1|
+		z_min = eq_min / m_min;    // |av_z2|
+		t1 = (eq_dw_plus / m_plus) / (eq_dw_plus / m_plus + eq_dw_min / m_min);
+		q = 1 / ((t1 / z_plus + (1 - t1) / z_min) * (z_min + z_plus));
+		sqrt_q = sqrt(q);
 
-		s_x[i]->dw_t_SC = s_x[i]->moles / mass_water_aq_x * l_z * l_z * Dw;
-		SC += s_x[i]->dw_t_SC;
-	}
-	SC *= 1e7 * F_C_MOL * F_C_MOL / (R_KJ_DEG_MOL * 298150.0);
-	/* correct for viscosity dependency...
-	SC_T = SC_298 * (viscos_298 / viscos_T)
-	*/
-	SC *= viscos_0_25 / viscos_0;
-	return (SC);
-}
-#ifdef SKIP
-/*Debye-Onsager according to Robinson and Stokes, 1954, JACS 75, 1991,
-	 but with sqrt charge multiplier for B2 and mu^ff dependent ka */
-LDBLE q, B1, B2, m_plus, m_min, eq_plus, eq_min, eq_dw_plus, eq_dw_min, Sum_m_dw, z_plus, z_min, t1, t2, Dw_SC;
+		// B1 = relaxtion, B2 = electrophoresis in ll = (ll0 - B2 * sqrt(mu) / f2(1 + ka)) * (1 - B1 * sqrt(mu) / f1(1 + ka))
+		a = 1.60218e-19 * 1.60218e-19 / (6 * pi);
+		B1 = a / (2 * 8.8542e-12 * eps_r * 1.38066e-23 * tk_x) * q / (1 + sqrt_q) * DH_B * 1e10 * z_plus * z_min;  // DH_B is per Angstrom (*1e10)
+		B2 = a * AVOGADRO / viscos_0 * DH_B * 1e17;  // DH_B per Angstrom (*1e10), viscos in mPa.s (*1e3), B2 in cm2 (*1e4)
+		//B1 = a / (2 * 8.8542e-12 * eps_c * 1.38066e-23 * tk_x) * q / (1 + sqrt_q) * DH_B * 1e10 * z_plus * z_min;  // DH_B is per Angstrom (*1e10)
+		//B2 = a * AVOGADRO / viscos * DH_B * 1e17;  // DH_B per Angstrom (*1e10), viscos in mPa.s (*1e3), B2 in cm2 (*1e4)
 
-m_plus = m_min = eq_plus = eq_min = eq_dw_plus = eq_dw_min = Sum_m_dw = z_plus = z_min = 0;
-SC = 0;
-for (i = 0; i < (int)this->s_x.size(); i++)
-{
-	if (s_x[i]->type != AQ && s_x[i]->type != HPLUS)
-		continue;
-	if ((l_z = s_x[i]->z) == 0)
-		continue;
-	if ((lm = s_x[i]->lm) < -9)
-		continue;
-	if ((Dw = s_x[i]->dw) == 0)
-		Dw = 1e-9;
-	if (s_x[i]->dw_t)
-		Dw *= exp(s_x[i]->dw_t / tk_x - s_x[i]->dw_t / 298.15); // the viscosity multiplier cancels in q...
-	if (l_z > 0)
-	{
-		m_plus += s_x[i]->moles;
-		t1 = s_x[i]->moles * l_z;
-		eq_plus += t1;
-		eq_dw_plus += t1 * Dw;
-		Sum_m_dw += s_x[i]->moles * Dw;
-	}
-	else
-	{
-		m_min += s_x[i]->moles;
-		t1 = s_x[i]->moles * l_z;
-		eq_min -= t1;
-		eq_dw_min -= t1 * Dw;
-		Sum_m_dw += s_x[i]->moles * Dw;
+		LDBLE mu_plus, mu_min, lz, ll_SC, v0;
+		// the + and - contributions to mu, assuming -2, -1, 1, 2 charge numbers...
+		mu_min  = 3 * m_min  * (z_min - 1) + m_min;
+		mu_plus = 3 * m_plus * (z_plus - 1) + m_plus;
+
+		Dw_SC = 1e4 * F_C_MOL * F_C_MOL / (R_KJ_DEG_MOL * 298.15e3); // for recalculating Dw to ll0
+		t1 = calc_solution_volume();
+		ll_SC = 0.5e3 * (eq_plus + eq_min) / t1 * mass_water_aq_x / t1; // recalculates ll to SC in uS/cm, with mu in mol/kgw
+
+		for (i = 0; i < (int)this->s_x.size(); i++)
+		{
+			if (s_x[i]->type != AQ && s_x[i]->type != HPLUS)
+				continue;
+			if ((lz = s_x[i]->z) == 0)
+				continue;
+			if (s_x[i]->lm < min_dif_LM)
+				continue;
+			if ((Dw = s_x[i]->dw_corr) == 0)
+				continue;
+			l_z = fabs(lz);
+			a3 = s_x[i]->dw_a3;
+			if (a3 != 0 && a3 > -5.01 && a3 < 4.99)
+			{
+				// with the phreeqc equation...
+				s_ptr = s_x[i];
+				a = (s_ptr->dw_a ? s_ptr->dw_a : 1.6);
+				a2 = (s_ptr->dw_a2 ? s_ptr->dw_a2 : 4.73);
+				a3 = pow(mu_x, a3);
+				if (print_viscosity)
+					av = (s_ptr->dw_a_visc ? pow((viscos_0 / viscos), s_ptr->dw_a_visc) : 1);
+				else
+					av = 1.0;
+				ka = DH_B * a2 * sqrt_mu / (1 + a3);
+				ff = av * exp(-a * DH_A * l_z * sqrt_mu / (1 + ka));
+
+				Dw *= ff;
+				s_x[i]->dw_t_SC = s_x[i]->moles / mass_water_aq_x * l_z * l_z * Dw;
+				SC += s_x[i]->dw_t_SC * 1e3 * Dw_SC;
+			}
+			else
+			{
+				// Falkenhagen...
+				if (!a3) a3 = 10;
+				a = (s_x[i]->dw_a ? s_x[i]->dw_a : 3.5);
+				a2 = (s_x[i]->dw_a2);// ? s_x[i]->dw_a2 : 0.5);
+				av = (s_x[i]->dw_a_visc);// ? s_x[i]->dw_a_visc : 0.8);
+				if (lz < -0.5/* && lz > -1.5*/)
+				{
+					// Mg and Ca give different numbers than H+, Li+, Na+ and K for anions...
+					t1 = (z_plus - 1);
+					//a -=  a3 / 1000 * l_z * t1;
+					//a2 += a3 / 1000 * l_z * t1;
+					a -=  0.126 * l_z * t1;
+					a2 += 0.126 * l_z * t1;
+					//av += 0 * t1;
+				}
+				Dw *= Dw_SC * l_z;
+				if (!a2 || !strcmp(s_x[i]->name, "H+"))
+					t1 = 1;
+				else
+				{
+					v0 = calc_vm0(s_x[i]->name, tc_x, 1, 0);
+					t1 = 1 + (s_x[i]->rxn_x.logk[vm_tc] - v0);
+					if (a2 && t1 > 0)
+						t1 = pow(t1, a2);
+					//t1 = (t1 <= a3 / 10 ? a3 / 10 : t1);
+					t1 = (t1 < 1 ? 1 : t1);
+				}
+				if (a3 >= 5)
+					// with the vm correction of a in ka..
+					ka = DH_B * a * t1 * sqrt_mu;
+				else
+					// with a mu^dw_a2 correction of a..
+					ka = DH_B * a * pow((double)mu_x, a2);
+
+				t1 = (Dw - B2 * l_z * sqrt_mu / (1 + ka)) *
+					(1 - B1 * sqrt_mu / ((1 + ka) * (1 + ka)));// +ka * ka / 6))); // S.cm2/eq / (kgw/L)
+				//t1 = (Dw - B2 * l_z * sqrt_mu / (1 + ka)) *
+				//	(1 - B1 * sqrt_mu / ((1 + ka) *(1 + ka * sqrt_q + ka * ka / 6))); // S.cm2/eq / (kgw/L)
+				if (av)
+				t1 *= pow(viscos_0 / viscos, av);
+
+				// fractional contribution in mu, and correct for charge imbalance
+				a2 = 2 / (eq_plus + eq_min);
+				a = (lz > 0 ? mu_plus / (eq_plus * a2) : mu_min / (eq_min * a2));
+				t1 *= s_x[i]->moles * l_z * l_z / a;
+				t1 *= ll_SC;
+				s_x[i]->dw_t_SC = t1 / (1e3 * Dw_SC);
+				SC += t1;
+			}
+		}
+		return SC;
 	}
 }
-// Falkenhagen, q = (Sum(z1 * m1*Dw1) + Sum(z2 *m2*Dw2)) / ((Sum(m1*Dw1) + Sum(m2*Dw2))(av_z1 + av_z2))
-z_plus = eq_plus / m_plus; // |av_z1|
-z_min = eq_min / m_min;    // |av_z2|
-q = (eq_dw_plus + eq_dw_min) / (Sum_m_dw * (z_min + z_plus));
-t1 = 1.60218e-19 * 1.60218e-19 / (6 * pi);
-B1 = t1 / (2 * 8.8542e-12 * eps_r * 1.38066e-23 * tk_x) *
-q / (1 + sqrt(q)) * DH_B * 1e10 * z_plus * z_min;  // DH_B is per Angstrom (*1e10)
-t2 = viscos_0; // (1 - 0.5) * viscos_0 + 0.5 * viscos;
-B2 = t1 * AVOGADRO / t2 * DH_B * 1e17;  // DH_B per Angstrom (*1e10), viscos in mPa.s (*1e3), B2 in cm2 (*1e4)
-
-Dw_SC = viscos_0_25 / t2 * 1e4 * F_C_MOL * F_C_MOL / (R_KJ_DEG_MOL * 298160.0);
-for (i = 0; i < (int)this->s_x.size(); i++)
-{
-	if (s_x[i]->type != AQ && s_x[i]->type != HPLUS)
-		continue;
-	if ((l_z = fabs(s_x[i]->z)) == 0)
-		continue;
-	if ((lm = s_x[i]->lm) < -9)
-		continue;
-	if ((Dw = s_x[i]->dw) == 0)
-		Dw = 1e-9;
-
-	Dw *= Dw_SC;
-	if (s_x[i]->dw_t)
-		Dw *= exp(s_x[i]->dw_t / tk_x - s_x[i]->dw_t / 298.15); // the viscosity factor is in Dw_SC
-	a = (s_x[i]->dw_a ? s_x[i]->dw_a : 3.5);
-	ka = DH_B * a;
-	if (s_x[i]->dw_a2)
-		ka *= pow((double)mu_x, s_x[i]->dw_a2);
-	else
-		ka *= sqrt_mu;
-
-	// Falkenhagen...
-	//SC += under(lm) * l_z * l_z * (Dw - B2 * l_z * sqrt_mu / (1 + ka)) * (1 - B1 * sqrt_mu /
-	//		((1 + ka) * (1 + ka * sqrt(q) + ka * ka / 6)));
-
-	t1 = (Dw - (B1 * Dw + B2) * sqrt_mu / (1 + ka));
-	//t1 = (Dw - (B1 * Dw + B2 * sqrt(l_z)) *	sqrt_mu / (1 + ka));
-	//t1 = (Dw - (B1 * Dw + B2 * l_z * l_z) *	sqrt_mu / (1 + ka));
-	if (t1 > 0)
-		SC += under(lm) * l_z * l_z * t1;
-}
-return (SC * 1e3);
-#endif
 
 /* VP: Density Start */
 /* ---------------------------------------------------------------------- */
@@ -622,11 +634,12 @@ calc_dens(void)
 		V_solutes += s_x[i]->moles * s_x[i]->logk[vm_tc];
 	}
 	/* If pure water then return rho_0 */
-	if (M_T == 0)
-		return rho_0;
-	else
-		return rho_0 * (1e3 + M_T / mass_water_aq_x) / (rho_0 * V_solutes / mass_water_aq_x + 1e3);
-
+	density_x = rho_0;
+	if (M_T > 0.0)
+	{
+		density_x = rho_0 * (1e3 + M_T / mass_water_aq_x) / (rho_0 * V_solutes / mass_water_aq_x + 1e3);
+	}
+	return density_x;
 	//M_T /= 1e3;
 	//solution_mass =  mass_water_aq_x + M_T;
 	//V_solutes = M_T - rho_0 * V_solutes / 1e3;
@@ -769,7 +782,7 @@ calc_logk_s(const char* name)
 	class species* s_ptr;
 	LDBLE lk, l_logk[MAX_LOG_K_INDICES];
 
-	 Utilities::strcpy_safe(token, MAX_LENGTH, name);
+	Utilities::strcpy_safe(token, MAX_LENGTH, name);
 	s_ptr = s_search(token);
 	if (s_ptr != NULL)
 	{
@@ -1246,7 +1259,7 @@ calc_t_sc(const char* name)
 		calc_SC();
 		if (!SC)
 			return (0);
-		LDBLE t = s_ptr->dw_t_SC * 1e7 * F_C_MOL * F_C_MOL / (R_KJ_DEG_MOL * 298150.0) * viscos_0_25 / viscos_0;
+		LDBLE t = s_ptr->dw_t_SC * 1e7 * F_C_MOL * F_C_MOL / (R_KJ_DEG_MOL * 298150.0);
 		return (t / SC);
 	}
 	return (0);
@@ -1387,7 +1400,7 @@ equi_phase_delta(const char* phase_name)
 
 /* ---------------------------------------------------------------------- */
 LDBLE Phreeqc::
-equivalent_fraction(const char* name, LDBLE * eq, std::string & elt_name)
+equivalent_fraction(const char* name, LDBLE* eq, std::string& elt_name)
 /* ---------------------------------------------------------------------- */
 {
 	class species* s_ptr = s_search(name);
@@ -1888,7 +1901,7 @@ saturation_ratio(const char* phase_name)
 
 /* ---------------------------------------------------------------------- */
 int Phreeqc::
-saturation_index(const char* phase_name, LDBLE * iap, LDBLE * si)
+saturation_index(const char* phase_name, LDBLE* iap, LDBLE* si)
 /* ---------------------------------------------------------------------- */
 {
 	class rxn_token* rxn_ptr;
@@ -2062,7 +2075,7 @@ sum_match_ss(const char* mytemplate, const char* name)
 
 /* ---------------------------------------------------------------------- */
 LDBLE Phreeqc::
-list_ss(std::string ss_name, cxxNameDouble & composition)
+list_ss(std::string ss_name, cxxNameDouble& composition)
 /* ---------------------------------------------------------------------- */
 {
 	LDBLE tot = 0;
@@ -2711,7 +2724,7 @@ total_mole(const char* total_name)
 
 /* ---------------------------------------------------------------------- */
 int Phreeqc::
-get_edl_species(cxxSurfaceCharge & charge_ref)
+get_edl_species(cxxSurfaceCharge& charge_ref)
 /* ---------------------------------------------------------------------- */
 {
 
@@ -2749,7 +2762,7 @@ get_edl_species(cxxSurfaceCharge & charge_ref)
 }
 /* ---------------------------------------------------------------------- */
 LDBLE Phreeqc::
-edl_species(const char* surf_name, LDBLE * count, char*** names, LDBLE * *moles, LDBLE * area, LDBLE * thickness)
+edl_species(const char* surf_name, LDBLE* count, char*** names, LDBLE** moles, LDBLE* area, LDBLE* thickness)
 /* ---------------------------------------------------------------------- */
 {
 	/*
@@ -2806,8 +2819,8 @@ edl_species(const char* surf_name, LDBLE * count, char*** names, LDBLE * *moles,
 }
 /* ---------------------------------------------------------------------- */
 LDBLE Phreeqc::
-system_total(const char* total_name, LDBLE * count, char*** names,
-	char*** types, LDBLE * *moles, int isort)
+system_total(const char* total_name, LDBLE* count, char*** names,
+	char*** types, LDBLE** moles, int isort)
 	/* ---------------------------------------------------------------------- */
 {
 	/*
@@ -2922,7 +2935,7 @@ system_total(const char* total_name, LDBLE * count, char*** names,
 
 /* ---------------------------------------------------------------------- */
 std::string Phreeqc::
-kinetics_formula(std::string kin_name, cxxNameDouble & stoichiometry)
+kinetics_formula(std::string kin_name, cxxNameDouble& stoichiometry)
 /* ---------------------------------------------------------------------- */
 {
 	/*
@@ -2973,7 +2986,7 @@ kinetics_formula(std::string kin_name, cxxNameDouble & stoichiometry)
 }
 /* ---------------------------------------------------------------------- */
 std::string Phreeqc::
-phase_formula(std::string phase_name, cxxNameDouble & stoichiometry)
+phase_formula(std::string phase_name, cxxNameDouble& stoichiometry)
 /* ---------------------------------------------------------------------- */
 {
 	/*
@@ -2996,7 +3009,7 @@ phase_formula(std::string phase_name, cxxNameDouble & stoichiometry)
 }
 /* ---------------------------------------------------------------------- */
 std::string Phreeqc::
-species_formula(std::string phase_name, cxxNameDouble & stoichiometry)
+species_formula(std::string phase_name, cxxNameDouble& stoichiometry)
 /* ---------------------------------------------------------------------- */
 {
 	/*
@@ -3186,13 +3199,13 @@ int Phreeqc::
 system_total_aq(void)
 /* ---------------------------------------------------------------------- */
 {
-	/*
-	 *   Provides total moles in system and lists of species/phases in sort order
-	 */
+/*
+ *   Provides total moles in system and lists of species/phases in sort order
+ */
 	int i;
-	/*
-	 *   find total moles in aq, surface, and exchange
-	 */
+/*
+ *   find total moles in aq, surface, and exchange
+ */
 	for (i = 0; i < (int)this->s_x.size(); i++)
 	{
 		//if (s_x[i]->type != AQ)
@@ -3213,13 +3226,13 @@ int Phreeqc::
 system_total_ex(void)
 /* ---------------------------------------------------------------------- */
 {
-	/*
-	 *   Provides total moles in system and lists of species/phases in sort order
-	 */
+/*
+ *   Provides total moles in system and lists of species/phases in sort order
+ */
 	int i;
-	/*
-	 *   find total moles in aq, surface, and exchange
-	 */
+/*
+ *   find total moles in aq, surface, and exchange
+ */
 	for (i = 0; i < (int)this->s_x.size(); i++)
 	{
 		if (s_x[i]->type != EX)
@@ -3241,13 +3254,13 @@ int Phreeqc::
 system_total_surf(void)
 /* ---------------------------------------------------------------------- */
 {
-	/*
-	 *   Provides total moles in system and lists of species/phases in sort order
-	 */
+/*
+ *   Provides total moles in system and lists of species/phases in sort order
+ */
 	int i;
-	/*
-	 *   find total moles in aq, surface, and exchange
-	 */
+/*
+ *   find total moles in aq, surface, and exchange
+ */
 	for (i = 0; i < (int)this->s_x.size(); i++)
 	{
 		if (s_x[i]->type != SURF)
@@ -3266,20 +3279,20 @@ int Phreeqc::
 system_total_gas(void)
 /* ---------------------------------------------------------------------- */
 {
-	/*
-	 *   Provides total moles in system and lists of species/phases in sort order
-	 */
+/*
+ *   Provides total moles in system and lists of species/phases in sort order
+ */
 	int i;
 
-	/*
-	 *   find total in gas phase
-	 */
+/*
+ *   find total in gas phase
+ */
 	if (use.Get_gas_phase_ptr() == NULL)
 		return (OK);
-	cxxGasPhase* gas_phase_ptr = use.Get_gas_phase_ptr();
+	cxxGasPhase *gas_phase_ptr = use.Get_gas_phase_ptr();
 	for (size_t j = 0; j < gas_phase_ptr->Get_gas_comps().size(); j++)
 	{
-		class phase* phase_ptr = phase_bsearch(gas_phase_ptr->Get_gas_comps()[j].Get_phase_name().c_str(),
+		class phase *phase_ptr = phase_bsearch(gas_phase_ptr->Get_gas_comps()[j].Get_phase_name().c_str(), 
 			&i, FALSE);
 		assert(phase_ptr);
 		size_t count_sys = sys.size();
@@ -3296,24 +3309,24 @@ int Phreeqc::
 system_total_equi(void)
 /* ---------------------------------------------------------------------- */
 {
-	/*
-	 *  Equilibrium phases
-	 */
+/*
+ *  Equilibrium phases
+ */
 	if (use.Get_pp_assemblage_ptr() == NULL)
 		return (OK);
 	std::map <std::string, cxxPPassemblageComp > comps = use.Get_pp_assemblage_ptr()->Get_pp_assemblage_comps();
 	std::map <std::string, cxxPPassemblageComp >::iterator it = comps.begin();
-	for (; it != comps.end(); it++)
+	for  ( ; it != comps.end(); it++)
 	{
-		cxxPPassemblageComp* comp_ptr = &(it->second);
-		int l;
-		class phase* phase_ptr = phase_bsearch(comp_ptr->Get_name().c_str(), &l, FALSE);
-		size_t count_sys = sys.size();
-		sys.resize(count_sys + 1);
-		sys[count_sys].name = string_duplicate(phase_ptr->name);
-		sys[count_sys].moles = equi_phase(sys[count_sys].name);
-		sys_tot += sys[count_sys].moles;
-		sys[count_sys].type = string_duplicate("equi");
+			cxxPPassemblageComp *comp_ptr = &(it->second);
+			int l;
+			class phase *phase_ptr = phase_bsearch(comp_ptr->Get_name().c_str(), &l, FALSE);
+			size_t count_sys = sys.size();
+			sys.resize(count_sys + 1);
+			sys[count_sys].name = string_duplicate(phase_ptr->name);
+			sys[count_sys].moles = equi_phase(sys[count_sys].name);
+			sys_tot += sys[count_sys].moles;
+			sys[count_sys].type = string_duplicate("equi");
 	}
 	return (OK);
 }
@@ -3322,21 +3335,21 @@ int Phreeqc::
 system_total_kin(void)
 /* ---------------------------------------------------------------------- */
 {
-	/*
-	 *  Equilibrium phases
-	 */
+/*
+ *  Equilibrium phases
+ */
 	if (use.Get_kinetics_ptr() == NULL)
 		return (OK);
 	std::vector <cxxKineticsComp> comps = use.Get_kinetics_ptr()->Get_kinetics_comps();
-	for (size_t i = 0; i < comps.size(); i++)
+	for  (size_t i=0 ; i < comps.size(); i++)
 	{
-		cxxKineticsComp* comp_ptr = &comps[i];
-		size_t count_sys = sys.size();
-		sys.resize(count_sys + 1);
-		sys[count_sys].name = string_duplicate(comp_ptr->Get_rate_name().c_str());
-		sys[count_sys].moles = comp_ptr->Get_m();
-		sys_tot += sys[count_sys].moles;
-		sys[count_sys].type = string_duplicate("kin");
+			cxxKineticsComp *comp_ptr = &comps[i];
+			size_t count_sys = sys.size();
+			sys.resize(count_sys + 1);
+			sys[count_sys].name = string_duplicate(comp_ptr->Get_rate_name().c_str());
+			sys[count_sys].moles = comp_ptr->Get_m();
+			sys_tot += sys[count_sys].moles;
+			sys[count_sys].type = string_duplicate("kin");
 	}
 	return (OK);
 }
@@ -3345,24 +3358,24 @@ int Phreeqc::
 system_total_ss(void)
 /* ---------------------------------------------------------------------- */
 {
-	/*
-	 *   Provides total moles in system and lists of species/phases in sort order
-	 */
+/*
+ *   Provides total moles in system and lists of species/phases in sort order
+ */
 
-	 /*
-	  *  Solid solutions
-	  */
+/*
+ *  Solid solutions
+ */
 	if (use.Get_ss_assemblage_ptr() == NULL)
 		return (OK);
-	std::vector<cxxSS*> ss_ptrs = use.Get_ss_assemblage_ptr()->Vectorize();
+	std::vector<cxxSS *> ss_ptrs = use.Get_ss_assemblage_ptr()->Vectorize();
 	for (size_t k = 0; k < ss_ptrs.size(); k++)
 	{
-		cxxSS* ss_ptr = ss_ptrs[k];
+		cxxSS *ss_ptr = ss_ptrs[k];
 		for (size_t i = 0; i < ss_ptr->Get_ss_comps().size(); i++)
 		{
-			cxxSScomp* comp_ptr = &(ss_ptr->Get_ss_comps()[i]);
+			cxxSScomp *comp_ptr = &(ss_ptr->Get_ss_comps()[i]);
 			int l;
-			class phase* phase_ptr = phase_bsearch(comp_ptr->Get_name().c_str(), &l, FALSE);
+			class phase *phase_ptr = phase_bsearch(comp_ptr->Get_name().c_str(), &l, FALSE);
 			size_t count_sys = sys.size();
 			sys.resize(count_sys + 1);
 			sys[count_sys].name = string_duplicate(phase_ptr->name);
@@ -3375,19 +3388,19 @@ system_total_ss(void)
 }
 /* ---------------------------------------------------------------------- */
 int Phreeqc::
-system_total_elt(const char* total_name)
+system_total_elt(const char *total_name)
 /* ---------------------------------------------------------------------- */
 {
-	/*
-	 *   Provides total moles in system and lists of species/phases in sort order
-	 */
+/*
+ *   Provides total moles in system and lists of species/phases in sort order
+ */
 	int i, j, k;
 	LDBLE molality, moles_excess, moles_surface, mass_water_surface;
 	char name[MAX_LENGTH];
 
-	/*
-	 *   find total moles in aq, surface, and exchange
-	 */
+/*
+ *   find total moles in aq, surface, and exchange
+ */
 	for (i = 0; i < (int)this->s_x.size(); i++)
 	{
 		count_elts = 0;
@@ -3452,7 +3465,7 @@ system_total_elt(const char* total_name)
 		{
 			if (x[k]->type != SURFACE_CB)
 				continue;
-			cxxSurfaceCharge* charge_ptr = use.Get_surface_ptr()->Find_charge(x[k]->surface_charge);
+			cxxSurfaceCharge *charge_ptr = use.Get_surface_ptr()->Find_charge(x[k]->surface_charge);
 			i++;
 			/*
 			 *   Loop through all surface components, calculate each H2O surface (diffuse layer),
@@ -3469,8 +3482,8 @@ system_total_elt(const char* total_name)
 				moles_excess =
 					mass_water_aq_x * molality *
 					(charge_ptr->Get_g_map()[s_x[j]->z].Get_g() * s_x[j]->erm_ddl +
-						mass_water_surface / mass_water_aq_x * (s_x[j]->erm_ddl -
-							1));
+					 mass_water_surface / mass_water_aq_x * (s_x[j]->erm_ddl -
+															 1));
 				moles_surface = mass_water_surface * molality + moles_excess;
 				/*
 				 *   Accumulate elements in diffuse layer
@@ -3498,9 +3511,9 @@ system_total_elt(const char* total_name)
 			}
 		}
 	}
-	/*
-	 *   find total moles in mineral phases
-	 */
+/*
+ *   find total moles in mineral phases
+ */
 	if (use.Get_pp_assemblage_in() == TRUE && use.Get_pp_assemblage_ptr() != NULL)
 	{
 		for (i = 0; i < count_unknowns; i++)
@@ -3509,7 +3522,7 @@ system_total_elt(const char* total_name)
 				continue;
 			//std::map<std::string, cxxPPassemblageComp>::iterator it;
 			//it =  pp_assemblage_ptr->Get_pp_assemblage_comps().find(x[i]->pp_assemblage_comp_name);
-			cxxPPassemblageComp* comp_ptr = (cxxPPassemblageComp*)x[i]->pp_assemblage_comp_ptr;
+			cxxPPassemblageComp * comp_ptr = (cxxPPassemblageComp * ) x[i]->pp_assemblage_comp_ptr;
 			//if (it->second.Get_add_formula().size() > 0)
 			if (comp_ptr->Get_add_formula().size() > 0)
 				continue;
@@ -3517,7 +3530,7 @@ system_total_elt(const char* total_name)
 			paren_count = 0;
 			int j;
 			//class phase * phase_ptr = phase_bsearch(x[i]->pp_assemblage_comp_name, &j, FALSE);
-			class phase* phase_ptr = x[i]->phase;
+			class phase * phase_ptr = x[i]->phase;
 			add_elt_list(phase_ptr->next_elt, x[i]->moles);
 			elt_list_combine();
 			for (j = 0; j < count_elts; j++)
@@ -3535,26 +3548,26 @@ system_total_elt(const char* total_name)
 			}
 		}
 	}
-	/*
-	 *  Solid solutions
-	 */
+/*
+ *  Solid solutions
+ */
 	if (use.Get_ss_assemblage_ptr() != NULL)
 	{
-		std::vector<cxxSS*> ss_ptrs = use.Get_ss_assemblage_ptr()->Vectorize();
+		std::vector<cxxSS *> ss_ptrs = use.Get_ss_assemblage_ptr()->Vectorize();
 		for (size_t k = 0; k < ss_ptrs.size(); k++)
 		{
-			cxxSS* ss_ptr = ss_ptrs[k];
+			cxxSS *ss_ptr = ss_ptrs[k];
 			if (ss_ptr->Get_ss_in())
 			{
 				for (size_t i = 0; i < ss_ptr->Get_ss_comps().size(); i++)
 				{
-					cxxSScomp* comp_ptr = &(ss_ptr->Get_ss_comps()[i]);
+					cxxSScomp *comp_ptr = &(ss_ptr->Get_ss_comps()[i]);
 					int l;
-					class phase* phase_ptr = phase_bsearch(comp_ptr->Get_name().c_str(), &l, FALSE);
+					class phase *phase_ptr = phase_bsearch(comp_ptr->Get_name().c_str(), &l, FALSE);
 					count_elts = 0;
 					paren_count = 0;
 					add_elt_list(phase_ptr->next_elt,
-						comp_ptr->Get_moles());
+								 comp_ptr->Get_moles());
 					elt_list_combine();
 					for (j = 0; j < count_elts; j++)
 					{
@@ -3574,15 +3587,15 @@ system_total_elt(const char* total_name)
 			}
 		}
 	}
-	/*
-	 *   find total in gas phase
-	 */
+/*
+ *   find total in gas phase
+ */
 	if (use.Get_gas_phase_ptr() != NULL)
 	{
-		cxxGasPhase* gas_phase_ptr = use.Get_gas_phase_ptr();
+		cxxGasPhase *gas_phase_ptr = use.Get_gas_phase_ptr();
 		for (size_t i = 0; i < gas_phase_ptr->Get_gas_comps().size(); i++)
 		{
-			class phase* phase_ptr =
+			class phase *phase_ptr = 
 				phase_bsearch(gas_phase_ptr->Get_gas_comps()[i].Get_phase_name().c_str(), &k, FALSE);
 			assert(phase_ptr);
 			if (phase_ptr->in == TRUE)
@@ -3615,19 +3628,19 @@ system_total_elt(const char* total_name)
 
 /* ---------------------------------------------------------------------- */
 int Phreeqc::
-system_total_elt_secondary(const char* total_name)
+system_total_elt_secondary(const char *total_name)
 /* ---------------------------------------------------------------------- */
 {
-	/*
-	 *   Provides total moles in system and lists of species/phases in sort order
-	 */
+/*
+ *   Provides total moles in system and lists of species/phases in sort order
+ */
 	int i, j, k, l;
 	LDBLE molality, moles_excess, moles_surface, mass_water_surface, sum,
 		coef;
 	char name[MAX_LENGTH];
-	/*
-	 *   find total moles in aq, surface, and exchange
-	 */
+/*
+ *   find total moles in aq, surface, and exchange
+ */
 	for (i = 0; i < (int)this->s_x.size(); i++)
 	{
 		count_elts = 0;
@@ -3693,7 +3706,7 @@ system_total_elt_secondary(const char* total_name)
 		{
 			if (x[k]->type != SURFACE_CB)
 				continue;
-			cxxSurfaceCharge* charge_ptr = use.Get_surface_ptr()->Find_charge(x[k]->surface_charge);
+			cxxSurfaceCharge *charge_ptr = use.Get_surface_ptr()->Find_charge(x[k]->surface_charge);
 			i++;
 			/*
 			 *   Loop through all surface components, calculate each H2O surface (diffuse layer),
@@ -3744,9 +3757,9 @@ system_total_elt_secondary(const char* total_name)
 			}
 		}
 	}
-	/*
-	 *   find total moles in mineral phases
-	 */
+/*
+ *   find total moles in mineral phases
+ */
 	if (use.Get_pp_assemblage_in() == TRUE && use.Get_pp_assemblage_ptr() != NULL)
 	{
 		for (i = 0; i < count_unknowns; i++)
@@ -3755,7 +3768,7 @@ system_total_elt_secondary(const char* total_name)
 				continue;
 			//std::map<std::string, cxxPPassemblageComp>::iterator it;
 			//it =  pp_assemblage_ptr->Get_pp_assemblage_comps().find(x[i]->pp_assemblage_comp_name);
-			cxxPPassemblageComp* comp_ptr = (cxxPPassemblageComp*)x[i]->pp_assemblage_comp_ptr;
+			cxxPPassemblageComp * comp_ptr = (cxxPPassemblageComp * ) x[i]->pp_assemblage_comp_ptr;
 			//if (it->second.Get_add_formula().size() > 0)
 			if (comp_ptr->Get_add_formula().size() > 0)
 				continue;
@@ -3763,8 +3776,8 @@ system_total_elt_secondary(const char* total_name)
 			paren_count = 0;
 			int j;
 			//class phase * phase_ptr = phase_bsearch(x[i]->pp_assemblage_comp_name, &j, FALSE);
-			class phase* phase_ptr = x[i]->phase;
-			add_elt_list(phase_ptr->next_sys_total, x[i]->moles);
+			class phase * phase_ptr = x[i]->phase;
+			add_elt_list(phase_ptr->next_sys_total,	 x[i]->moles);
 			elt_list_combine();
 			for (j = 0; j < count_elts; j++)
 			{
@@ -3782,26 +3795,26 @@ system_total_elt_secondary(const char* total_name)
 			}
 		}
 	}
-	/*
-	 *  Solid solutions
-	 */
+/*
+ *  Solid solutions
+ */
 	if (use.Get_ss_assemblage_ptr() != NULL)
 	{
-		std::vector<cxxSS*> ss_ptrs = use.Get_ss_assemblage_ptr()->Vectorize();
+		std::vector<cxxSS *> ss_ptrs = use.Get_ss_assemblage_ptr()->Vectorize();
 		for (size_t i = 0; i < ss_ptrs.size(); i++)
 		{
-			cxxSS* ss_ptr = ss_ptrs[i];
+			cxxSS *ss_ptr = ss_ptrs[i];
 			if (ss_ptr->Get_ss_in())
 			{
 				for (size_t k = 0; k < ss_ptr->Get_ss_comps().size(); k++)
 				{
-					cxxSScomp* comp_ptr = &(ss_ptr->Get_ss_comps()[k]);
+					cxxSScomp *comp_ptr = &(ss_ptr->Get_ss_comps()[k]);
 					int l;
-					class phase* phase_ptr = phase_bsearch(comp_ptr->Get_name().c_str(), &l, FALSE);
+					class phase *phase_ptr = phase_bsearch(comp_ptr->Get_name().c_str(), &l, FALSE);
 					count_elts = 0;
 					paren_count = 0;
 					add_elt_list(phase_ptr->next_sys_total,
-						comp_ptr->Get_moles());
+								 comp_ptr->Get_moles());
 					elt_list_combine();
 					for (j = 0; j < count_elts; j++)
 					{
@@ -3821,15 +3834,15 @@ system_total_elt_secondary(const char* total_name)
 			}
 		}
 	}
-	/*
-	 *   find total in gas phase
-	 */
+/*
+ *   find total in gas phase
+ */
 	if (use.Get_gas_phase_ptr() != NULL)
 	{
-		cxxGasPhase* gas_phase_ptr = use.Get_gas_phase_ptr();
-		for (size_t j = 0; j < gas_phase_ptr->Get_gas_comps().size(); j++)
+		cxxGasPhase *gas_phase_ptr = use.Get_gas_phase_ptr();
+		for (size_t j = 0; j < gas_phase_ptr->Get_gas_comps().size(); j++)	
 		{
-			class phase* phase_ptr =
+			class phase *phase_ptr = 
 				phase_bsearch(gas_phase_ptr->Get_gas_comps()[j].Get_phase_name().c_str(), &i, FALSE);
 			assert(phase_ptr);
 			if (phase_ptr->in == TRUE)
@@ -3837,13 +3850,13 @@ system_total_elt_secondary(const char* total_name)
 				count_elts = 0;
 				paren_count = 0;
 				add_elt_list(phase_ptr->next_sys_total,
-					phase_ptr->moles_x);
+							 phase_ptr->moles_x);
 
 				elt_list_combine();
 				/*
 				 *   Look for element
 				 */
-				for (size_t j1 = 0; j1 < (size_t)count_elts; j1++)
+				for (size_t j1 = 0; j1 < (size_t) count_elts; j1++)
 				{
 					if (strcmp(elt_list[j1].elt->name, total_name) == 0)
 					{
@@ -3867,7 +3880,7 @@ int Phreeqc::
 solution_number(void)
 /* ---------------------------------------------------------------------- */
 {
-	Phreeqc* PhreeqcPtr = this;
+	Phreeqc * PhreeqcPtr = this;
 	int soln_no = -999;
 	if (PhreeqcPtr->state == TRANSPORT)
 	{
@@ -3900,17 +3913,17 @@ solution_number(void)
 }
 /* ---------------------------------------------------------------------- */
 LDBLE Phreeqc::
-solution_sum_secondary(const char* total_name)
+solution_sum_secondary(const char *total_name)
 /* ---------------------------------------------------------------------- */
 {
-	/*
-	 *   Provides total moles in system and lists of species/phases in sort order
-	 */
+/*
+ *   Provides total moles in system and lists of species/phases in sort order
+ */
 	int i, j;
 	LDBLE sum;
-	/*
-	 *   find total moles in aq, surface, and exchange
-	 */
+/*
+ *   find total moles in aq, surface, and exchange
+ */
 	sum = 0;
 	for (i = 0; i < (int)this->s_x.size(); i++)
 	{
@@ -3944,13 +3957,13 @@ solution_sum_secondary(const char* total_name)
 
 /* ---------------------------------------------------------------------- */
 int Phreeqc::
-system_species_compare(const void* ptr1, const void* ptr2)
+system_species_compare(const void *ptr1, const void *ptr2)
 /* ---------------------------------------------------------------------- */
 {
-	const class system_species* a, * b;
+	const class system_species *a, *b;
 
-	a = (const class system_species*)ptr1;
-	b = (const class system_species*)ptr2;
+	a = (const class system_species *) ptr1;
+	b = (const class system_species *) ptr2;
 	if (a->moles < b->moles)
 		return (1);
 	if (a->moles > b->moles)
@@ -3970,21 +3983,21 @@ system_species_compare_name(const void* ptr1, const void* ptr2)
 
 /* ---------------------------------------------------------------------- */
 int Phreeqc::
-system_total_solids(cxxExchange * exchange_ptr,
-	cxxPPassemblage * pp_assemblage_ptr,
-	cxxGasPhase * gas_phase_ptr,
-	cxxSSassemblage * ss_assemblage_ptr,
-	cxxSurface * surface_ptr)
-	/* ---------------------------------------------------------------------- */
+system_total_solids(cxxExchange *exchange_ptr,
+					cxxPPassemblage *pp_assemblage_ptr,
+					cxxGasPhase *gas_phase_ptr,
+					cxxSSassemblage *ss_assemblage_ptr,
+					cxxSurface *surface_ptr)
+/* ---------------------------------------------------------------------- */
 {
-	/*
-	 *   Provides total moles in solid phases
-	 */
+/*
+ *   Provides total moles in solid phases
+ */
 	count_elts = 0;
 	paren_count = 0;
-	/*
-	 *   find total moles in exchanger
-	 */
+/*
+ *   find total moles in exchanger
+ */
 	if (exchange_ptr != NULL)
 	{
 		for (size_t i = 0; i < exchange_ptr->Get_exchange_comps().size(); i++)
@@ -4001,17 +4014,17 @@ system_total_solids(cxxExchange * exchange_ptr,
 	}
 	if (ss_assemblage_ptr != NULL)
 	{
-		std::vector<cxxSS*> ss_ptrs = ss_assemblage_ptr->Vectorize();
+		std::vector<cxxSS *> ss_ptrs = ss_assemblage_ptr->Vectorize();
 		for (size_t i = 0; i < ss_ptrs.size(); i++)
 		{
-			cxxSS* ss_ptr = ss_ptrs[i];
+			cxxSS *ss_ptr = ss_ptrs[i];
 			for (size_t j = 0; j < ss_ptr->Get_ss_comps().size(); j++)
 			{
-				cxxSScomp* comp_ptr = &(ss_ptr->Get_ss_comps()[j]);
+				cxxSScomp *comp_ptr = &(ss_ptr->Get_ss_comps()[j]);
 				int l;
-				class phase* phase_ptr = phase_bsearch(comp_ptr->Get_name().c_str(), &l, FALSE);
+				class phase *phase_ptr = phase_bsearch(comp_ptr->Get_name().c_str(), &l, FALSE);
 				add_elt_list(phase_ptr->next_elt,
-					comp_ptr->Get_moles());
+							 comp_ptr->Get_moles());
 			}
 		}
 	}
@@ -4020,7 +4033,7 @@ system_total_solids(cxxExchange * exchange_ptr,
 		for (size_t j = 0; j < gas_phase_ptr->Get_gas_comps().size(); j++)
 		{
 			int i;
-			class phase* phase_ptr =
+			class phase *phase_ptr = 
 				phase_bsearch(gas_phase_ptr->Get_gas_comps()[j].Get_phase_name().c_str(), &i, FALSE);
 			add_elt_list(phase_ptr->next_elt, gas_phase_ptr->Get_gas_comps()[j].Get_moles());
 		}
@@ -4028,13 +4041,13 @@ system_total_solids(cxxExchange * exchange_ptr,
 	if (pp_assemblage_ptr != NULL)
 	{
 		std::map<std::string, cxxPPassemblageComp>::iterator it;
-		it = pp_assemblage_ptr->Get_pp_assemblage_comps().begin();
-		for (; it != pp_assemblage_ptr->Get_pp_assemblage_comps().end(); it++)
+		it =  pp_assemblage_ptr->Get_pp_assemblage_comps().begin();
+		for ( ; it != pp_assemblage_ptr->Get_pp_assemblage_comps().end(); it++)
 		{
 			int j;
-			class phase* phase_ptr = phase_bsearch(it->first.c_str(), &j, FALSE);
+			class phase * phase_ptr = phase_bsearch(it->first.c_str(), &j, FALSE);
 			add_elt_list(phase_ptr->next_elt,
-				it->second.Get_moles());
+						 it->second.Get_moles());
 		}
 	}
 	elt_list_combine();
@@ -4042,14 +4055,14 @@ system_total_solids(cxxExchange * exchange_ptr,
 }
 
 LDBLE Phreeqc::
-iso_value(const char* total_name)
+iso_value(const char *total_name)
 {
 	int j;
 	char token[MAX_LENGTH];
 	char my_total_name[MAX_LENGTH];
 	Utilities::strcpy_safe(token, MAX_LENGTH, "");
 	Utilities::strcpy_safe(my_total_name, MAX_LENGTH, total_name);
-	while (replace(" ", "_", my_total_name));
+	while (replace(" ","_",my_total_name));
 	for (j = 0; j < (int)isotope_ratio.size(); j++)
 	{
 		if (isotope_ratio[j]->ratio == MISSING)
@@ -4059,8 +4072,8 @@ iso_value(const char* total_name)
 		return (isotope_ratio[j]->converted_ratio);
 	}
 	Utilities::strcpy_safe(my_total_name, MAX_LENGTH, total_name);
-	while (replace("[", "", my_total_name));
-	while (replace("]", "", my_total_name));
+	while (replace("[","",my_total_name));
+	while (replace("]","",my_total_name));
 	Utilities::strcat_safe(token, MAX_LENGTH, "R(");
 	Utilities::strcat_safe(token, MAX_LENGTH, my_total_name);
 	Utilities::strcat_safe(token, MAX_LENGTH, ")");
@@ -4075,16 +4088,16 @@ iso_value(const char* total_name)
 	return -1000.;
 }
 
-char* Phreeqc::
-iso_unit(const char* total_name)
+char * Phreeqc::
+iso_unit(const char *total_name)
 {
 	int j;
 	char token[MAX_LENGTH], unit[MAX_LENGTH];
-	class master_isotope* master_isotope_ptr;
+	class master_isotope *master_isotope_ptr;
 	char my_total_name[MAX_LENGTH];
 	Utilities::strcpy_safe(token, MAX_LENGTH, "");
 	Utilities::strcpy_safe(my_total_name, MAX_LENGTH, total_name);
-	while (replace(" ", "_", my_total_name));
+	while (replace(" ","_",my_total_name));
 	Utilities::strcpy_safe(unit, MAX_LENGTH, "unknown");
 	for (j = 0; j < (int)isotope_ratio.size(); j++)
 	{
@@ -4100,8 +4113,8 @@ iso_unit(const char* total_name)
 		return string_duplicate(unit);
 	}
 	Utilities::strcpy_safe(my_total_name, MAX_LENGTH, total_name);
-	while (replace("[", "", my_total_name));
-	while (replace("]", "", my_total_name));
+	while (replace("[","",my_total_name));
+	while (replace("]","",my_total_name));
 	Utilities::strcat_safe(token, MAX_LENGTH, "R(");
 	Utilities::strcat_safe(token, MAX_LENGTH, my_total_name);
 	Utilities::strcat_safe(token, MAX_LENGTH, ")");
@@ -4122,13 +4135,13 @@ iso_unit(const char* total_name)
 }
 
 int Phreeqc::
-basic_compile(const char* commands, void** lnbase, void** vbase, void** lpbase)
+basic_compile(const char *commands, void **lnbase, void **vbase, void **lpbase)
 {
 	return this->basic_interpreter->basic_compile(commands, lnbase, vbase, lpbase);
 }
 
 int Phreeqc::
-basic_run(char* commands, void* lnbase, void* vbase, void* lpbase)
+basic_run(char *commands, void *lnbase, void *vbase, void *lpbase)
 {
 	return this->basic_interpreter->basic_run(commands, lnbase, vbase, lpbase);
 }
@@ -4145,7 +4158,7 @@ basic_free(void)
 #include "BasicCallback.h"
 
 double Phreeqc::
-basic_callback(double x1, double x2, const char* str)
+basic_callback(double x1, double x2, const char * str)
 {
 	if (this->basicCallback)
 	{
@@ -4158,10 +4171,10 @@ basic_callback(double x1, double x2, const char* str)
 
 #ifdef IPHREEQC_NO_FORTRAN_MODULE
 double Phreeqc::
-basic_callback(double x1, double x2, char* str)
+basic_callback(double x1, double x2, char * str)
 #else
 double Phreeqc::
-basic_callback(double x1, double x2, const char* str)
+basic_callback(double x1, double x2, const char * str)
 #endif
 {
 	double local_x1 = x1;
@@ -4169,35 +4182,35 @@ basic_callback(double x1, double x2, const char* str)
 
 	if (basic_callback_ptr != NULL)
 	{
-		return (*basic_callback_ptr) (x1, x2, (const char*)str, basic_callback_cookie);
+		return (*basic_callback_ptr) (x1, x2, (const char *) str, basic_callback_cookie);
 	}
 	if (basic_fortran_callback_ptr != NULL)
 	{
 #ifdef IPHREEQC_NO_FORTRAN_MODULE
-		return (*basic_fortran_callback_ptr) (&local_x1, &local_x2, str, (int)strlen(str));
+		return (*basic_fortran_callback_ptr) (&local_x1, &local_x2, str, (int) strlen(str));
 #else
-		return (*basic_fortran_callback_ptr) (&local_x1, &local_x2, str, (int)strlen(str));
+		return (*basic_fortran_callback_ptr) (&local_x1, &local_x2, str, (int) strlen(str));
 #endif
 	}
 	return 0;
 }
 
-void
-Phreeqc::register_basic_callback(double (*fcn)(double x1, double x2, const char* str, void* cookie), void* cookie1)
+void 
+Phreeqc::register_basic_callback(double (*fcn)(double x1, double x2, const char *str, void *cookie), void *cookie1)
 {
 	this->basic_callback_ptr = fcn;
 	this->basic_callback_cookie = cookie1;
 }
 #ifdef IPHREEQC_NO_FORTRAN_MODULE
-void
-Phreeqc::register_fortran_basic_callback(double (*fcn)(double* x1, double* x2, char* str, size_t l))
+void 
+Phreeqc::register_fortran_basic_callback(double ( *fcn)(double *x1, double *x2, char *str, size_t l))
 {
 	this->basic_fortran_callback_ptr = fcn;
 }
 #else
 
-void
-Phreeqc::register_fortran_basic_callback(double (*fcn)(double* x1, double* x2, const char* str, int l))
+void 
+Phreeqc::register_fortran_basic_callback(double ( *fcn)(double *x1, double *x2, const char *str, int l))
 {
 	this->basic_fortran_callback_ptr = fcn;
 }
diff --git a/class_main.cpp b/class_main.cpp
index 03fb3e40..731f0227 100644
--- a/class_main.cpp
+++ b/class_main.cpp
@@ -299,7 +299,7 @@ write_banner(void)
 
 	/* version */
 #ifdef NPP
-	len = snprintf(buffer, sizeof(buffer), "* PHREEQC-%s *", "3.7.1");
+	len = sprintf(buffer, "* PHREEQC-%s *", "3.7.3");
 #else
 	len = snprintf(buffer, sizeof(buffer), "* PHREEQC-%s *", "@VERSION@");
 #endif
@@ -323,7 +323,7 @@ write_banner(void)
 
 	/* date */
 #ifdef NPP
-	len = snprintf(buffer, sizeof(buffer), "%s", "March 20, 2023");
+	len = sprintf(buffer, "%s", "March 14, 2024, with bug-fixes and new items");
 #else
 	len = snprintf(buffer, sizeof(buffer), "%s", "@VER_DATE@");
 #endif
@@ -507,7 +507,7 @@ process_file_names(int argc, char *argv[], std::istream **db_cookie,
 		output_msg(sformatf("   Input file: %s\n", in_file.c_str()));
 		output_msg(sformatf("  Output file: %s\n", out_file.c_str()));
 #ifdef NPP
-		output_msg(sformatf("Using PHREEQC: version 3.7.3, compiled March 20, 2023\n"));
+		output_msg(sformatf("Using PHREEQC: version 3.7.3, compiled March 14, 2024, with bug-fixes and new items\n"));
 #endif
 		output_msg(sformatf("Database file: %s\n\n", token.c_str()));
 #ifdef NPP
diff --git a/gases.cpp b/gases.cpp
index 9f71089f..bfcc64d7 100644
--- a/gases.cpp
+++ b/gases.cpp
@@ -606,11 +606,10 @@ calc_PR(void)
 		{
 			phi = B_r * (rz - 1) - log(rz - B) + A / (2.828427 * B) * (B_r - 2.0 * phase_ptr->pr_aa_sum2 / a_aa_sum) *
 				  log((rz + 2.41421356 * B) / (rz - 0.41421356 * B));
-			//phi = (phi > 4.44 ? 4.44 : (phi < -3 ? -3 : phi));
 			phi = (phi > 4.44 ? 4.44 : (phi < -4.6 ? -4.6 : phi));
 		}
 		else
-			phi = -3.0; // fugacity coefficient = 0.05
+			phi = -4.6; // fugacity coefficient = 0.01
 		phase_ptr->pr_phi = exp(phi);
 		phase_ptr->pr_si_f = phi / LOG_10;										// pr_si_f updated
 		// ****
diff --git a/global_structures.h b/global_structures.h
index c4672cfe..e9d82f9d 100644
--- a/global_structures.h
+++ b/global_structures.h
@@ -716,9 +716,10 @@ public:
 		dw = 0;
 		// correct Dw for temperature: Dw(TK) = Dw(298.15) * exp(dw_t / TK - dw_t / 298.15)
 		dw_t = 0;
-		// parms for calc'ng SC = SC0 * exp(-dw_a * z * mu^0.5 / (1 + DH_B * dw_a2 * mu^0.5))
+		// parms for calc'ng SC = SC0 * exp(-dw_a * z * mu^0.5 / (1 + DH_B * dw_a2 * mu^0.5) / (1 + mu^dw_a3))
 		dw_a = 0;
 		dw_a2 = 0;
+		dw_a3 = 0;
 		dw_a_visc = 0;   // viscosity correction of SC
 		dw_t_SC = 0;     // contribution to SC, for calc'ng transport number with BASIC
 		dw_t_visc = 0;   // contribution to viscosity
@@ -781,6 +782,7 @@ public:
 	LDBLE dw_t;
 	LDBLE dw_a;
 	LDBLE dw_a2;
+	LDBLE dw_a3;
 	LDBLE dw_a_visc;
 	LDBLE dw_t_SC;
 	LDBLE dw_t_visc;
diff --git a/integrate.cpp b/integrate.cpp
index 8f20cd27..f2123696 100644
--- a/integrate.cpp
+++ b/integrate.cpp
@@ -733,58 +733,78 @@ calc_all_donnan(void)
 {
 	bool converge;
 	int cd_m;
-	LDBLE new_g, f_psi, surf_chrg_eq, psi_avg, f_sinh, A_surf, ratio_aq, ratio_aq_tot, co_ion;
-	LDBLE new_g2, f_psi2, surf_chrg_eq2, psi_avg2, dif, var1;
+	LDBLE new_g, f_psi, surf_chrg_eq, psi_avg, f_sinh, A_surf, ratio_aq, ratio_surf_aq, co_ion;
+	LDBLE new_g2, f_psi2, surf_chrg_eq2, psi_avg2, dif, var1, viscos;
+	cxxSurface *surf_ptr = use.Get_surface_ptr();
 
-	if (use.Get_surface_ptr() == NULL)
+	if (surf_ptr == NULL)
 		return (OK);
 	f_sinh = sqrt(8000.0 * eps_r * EPSILON_ZERO * (R_KJ_DEG_MOL * 1000.0) *
 		tk_x * mu_x);
-	bool only_count = use.Get_surface_ptr()->Get_only_counter_ions();
-	bool correct_GC = use.Get_surface_ptr()->Get_correct_GC();
+	bool only_count = surf_ptr->Get_only_counter_ions();
+	bool correct_D = surf_ptr->Get_correct_D();
 	/*   calculate g for each surface...
 	 */
-	if (!calculating_deriv || use.Get_surface_ptr()->Get_debye_lengths() ||
-		correct_GC) // DL_pitz && correct_GC
+	if (!calculating_deriv || surf_ptr->Get_debye_lengths() ||
+		correct_D) // DL_pitz && correct_D
 		initial_surface_water();
-	LDBLE nDbl = 1;
-	if (correct_GC)
+	// z1, z2, fr_cat2 are the counter-ions, z_1, z_2, fr_ani2 are for co-ions.
+	LDBLE nDbl = 1, db_lim = 2, f_free, fr_cat2, fr_ani2;
+	LDBLE z1, z2, z_1, z_2;
+	z1 = z2 = z_1 = z_2 = f_free = fr_cat2 = fr_ani2 = 0;
+	/*
+	 *  sum eq of each charge number in solution...
+	 */
+	std::map<LDBLE, LDBLE>::iterator it;
+	for (it = charge_group_map.begin(); it != charge_group_map.end(); it++)
 	{
-		if ((nDbl = use.Get_surface_ptr()->Get_debye_lengths()) == 0)
+		it->second = 0.0;
+	}
+	charge_group_map.clear();
+	for (int i = 0; i < (int)this->s_x.size(); i++)
+	{
+		if (s_x[i]->type > HPLUS)
+			continue;
+		charge_group_map[s_x[i]->z] += s_x[i]->z * s_x[i]->moles * s_x[i]->erm_ddl;
+	}
+	for (it = charge_group_map.begin(); it != charge_group_map.end(); it++)
+	{
+		if      (it->first < -1.5) { z_2 += it->second; continue; }
+		else if (it->first < 0)    { z_1 += it->second; continue; }
+		else if (it->first < 1.5)  { z1  += it->second; continue; }
+		else					   { z2  += it->second; continue; }
+	}
+	if (correct_D)
+	{
+		if ((nDbl = surf_ptr->Get_debye_lengths()) == 0)
 		{
 			LDBLE debye_length = f_sinh / (F_C_MOL * mu_x * 4e3);
-			nDbl = use.Get_surface_ptr()->Get_thickness() / debye_length;
-			//use.Get_surface_ptr()->Set_debye_lengths(nDbl);
+			nDbl = surf_ptr->Get_thickness() / debye_length;
+		}
+		fr_ani2 = z_2 / (z_1 + z_2);
+		fr_cat2 = z2  / (z1 + z2);
+		db_lim = 2 - 0.5 * (fr_cat2 + fr_ani2);
+		if (nDbl > db_lim)
+		{
+			f_free = 1 - db_lim / nDbl;
+			if (f_free < 0) f_free = 0;
 		}
 	}
 
 	converge = TRUE;
+	viscos = 0;
 	for (int j = 0; j < count_unknowns; j++)
 	{
 		if (x[j]->type != SURFACE_CB)
 			continue;
-		cxxSurfaceCharge *charge_ptr = use.Get_surface_ptr()->Find_charge(x[j]->surface_charge);
+		cxxSurfaceCharge *charge_ptr = surf_ptr->Find_charge(x[j]->surface_charge);
 
 		if (debug_diffuse_layer == TRUE)
 			output_msg(sformatf("Calc_all_g, X[%d]\n", j));
-		/*
-		 *  sum eq of each charge number in solution...
-		 */
-		std::map<LDBLE, LDBLE>::iterator it;
-		for (it = charge_group_map.begin(); it != charge_group_map.end(); it++)
-		{
-			it->second = 0.0;
-		}
-		charge_group_map.clear();
-		for (int i = 0; i < (int)this->s_x.size(); i++)
-		{
-			if (s_x[i]->type > HPLUS)
-				continue;
-			charge_group_map[s_x[i]->z] += s_x[i]->z * s_x[i]->moles * s_x[i]->erm_ddl;
-		}
+
 		/* find surface charge from potential... */
 		A_surf = charge_ptr->Get_specific_area() * charge_ptr->Get_grams();
-		if (use.Get_surface_ptr()->Get_type() == cxxSurface::CD_MUSIC)
+		if (surf_ptr->Get_type() == cxxSurface::CD_MUSIC)
 		{
 			f_psi = x[(size_t)j + 2]->master[0]->s->la * LOG_10;	/* -FPsi/RT */
 			f_psi = f_psi / 2;
@@ -797,7 +817,7 @@ calc_all_donnan(void)
 		}
 		surf_chrg_eq = A_surf * f_sinh * sinh(f_psi) / F_C_MOL;
 		LDBLE lim_seq = 5e3;
-		if (correct_GC) lim_seq = 5e1;
+		if (correct_D) lim_seq = 5e3;
 		if (fabs(surf_chrg_eq) > lim_seq)
 		{
 			surf_chrg_eq = (surf_chrg_eq < 0 ? -lim_seq : lim_seq);
@@ -816,23 +836,24 @@ calc_all_donnan(void)
 		std::vector<LDBLE> zcorr(charge_group_map.size());
 		std::vector<LDBLE> zcorr2(charge_group_map.size());
 		//LDBLE fD = 0;
-		psi_avg = calc_psi_avg(charge_ptr, surf_chrg_eq, nDbl, zcorr);
-		psi_avg2 = calc_psi_avg(charge_ptr, surf_chrg_eq2, nDbl, zcorr2);
+		psi_avg = calc_psi_avg(charge_ptr, surf_chrg_eq, nDbl, f_free, zcorr);
+		psi_avg2 = calc_psi_avg(charge_ptr, surf_chrg_eq2, nDbl, f_free, zcorr2);
 
 		/*output_msg(sformatf( "psi's  %e %e %e\n", f_psi, psi_avg, surf_chrg_eq)); */
 
 		/* fill in g's */
 		ratio_aq = charge_ptr->Get_mass_water() / mass_water_aq_x;
-		ratio_aq_tot = charge_ptr->Get_mass_water() / mass_water_bulk_x;
-
+		ratio_surf_aq = charge_ptr->Get_mass_water() / mass_water_surfaces_x;
+		//ratio_surf_aq = charge_ptr->Get_mass_water() / mass_water_bulk_x;
+		if (correct_D)
+			ratio_aq *= (1 - f_free);
 		int z_iter = 0;
 		for (it = charge_group_map.begin(); it != charge_group_map.end(); it++)
 		{
 			LDBLE z = it->first, z1 = z;
 			co_ion = surf_chrg_eq * z;
-			if (correct_GC)
+			if (correct_D)
 				z1 = zcorr[z_iter];
-			//z1 *= cgc[0] * pow(z_factor, abs(z));
 
 			if (!ratio_aq)
 			{
@@ -878,18 +899,18 @@ calc_all_donnan(void)
 			/* save Boltzmann factor * water fraction for MCD calc's in transport */
 			if (converge)
 			{
-				if (only_count)
-				{
-					if (co_ion > 0) // co-ions are not in the DL
+				if (only_count && co_ion > 0) // co-ions are not in the DL
 						charge_ptr->Get_z_gMCD_map()[z] = 0;
-					else // assume that counter-ions have the free water conc for diffusion
-						charge_ptr->Get_z_gMCD_map()[z] = ratio_aq_tot;
-				}
 				else
-					charge_ptr->Get_z_gMCD_map()[z] = (new_g / ratio_aq + 1) * ratio_aq_tot;
+				{
+					charge_ptr->Get_z_gMCD_map()[z] = (exp(cd_m * z1 * psi_avg) * (1 - f_free) + f_free) *
+						ratio_surf_aq;// * s_x[]->moles == mol_DL in charge_ptr
+				}
 			}
 			z_iter++;
 		}
+
+		charge_ptr->Set_f_free(f_free);
 		if (debug_diffuse_layer == TRUE)
 		{
 			std::string name = x[j]->master[0]->elt->name;
@@ -920,8 +941,9 @@ calc_init_donnan(void)
 /* ---------------------------------------------------------------------- */
 {
 	LDBLE f_psi, surf_chrg_eq, psi_avg, f_sinh, A_surf, ratio_aq;
+	cxxSurface *surf_ptr = use.Get_surface_ptr();
 
-	if (use.Get_surface_ptr() == NULL)
+	if (surf_ptr == NULL)
 		return (OK);
 	f_sinh =
 		//sqrt(8000.0 * EPSILON * EPSILON_ZERO * (R_KJ_DEG_MOL * 1000.0) *
@@ -963,12 +985,12 @@ calc_init_donnan(void)
 	{
 		if (x[j]->type != SURFACE_CB)
 			continue;
-		cxxSurfaceCharge *charge_ptr = use.Get_surface_ptr()->Find_charge(x[j]->surface_charge);
+		cxxSurfaceCharge *charge_ptr = surf_ptr->Find_charge(x[j]->surface_charge);
 		charge_ptr->Get_g_map().clear();
 
 		/* find surface charge from potential... */
 		A_surf = charge_ptr->Get_specific_area() * charge_ptr->Get_grams();
-		if (use.Get_surface_ptr()->Get_type() == cxxSurface::CD_MUSIC)
+		if (surf_ptr->Get_type() == cxxSurface::CD_MUSIC)
 		{
 			f_psi = x[(size_t)j + 2]->master[0]->s->la * LOG_10;	/* -FPsi/RT */
 			f_psi = f_psi / 2;
@@ -978,7 +1000,7 @@ calc_init_donnan(void)
 		surf_chrg_eq = A_surf * f_sinh * sinh(f_psi) / F_C_MOL;
 
 		/* find psi_avg that matches surface charge... */
-		psi_avg = calc_psi_avg(charge_ptr, 0 * surf_chrg_eq, 0, zcorr);
+		psi_avg = calc_psi_avg(charge_ptr, 0 * surf_chrg_eq, 0, 0, zcorr);
 
 		/* fill in g's */
 		ratio_aq = charge_ptr->Get_mass_water() / mass_water_aq_x;
@@ -991,7 +1013,7 @@ calc_init_donnan(void)
 
 			charge_ptr->Get_g_map()[z].Set_g(ratio_aq * (exp(-z * psi_avg) - 1));
 
-			if (use.Get_surface_ptr()->Get_only_counter_ions()
+			if (surf_ptr->Get_only_counter_ions()
 				&& ((surf_chrg_eq < 0 && z < 0)
 					|| (surf_chrg_eq > 0 && z > 0)))
 				charge_ptr->Get_g_map()[z].Set_g(-ratio_aq);
@@ -1038,45 +1060,84 @@ calc_init_donnan(void)
 }
 /* ---------------------------------------------------------------------- */
 LDBLE Phreeqc::
-calc_psi_avg(cxxSurfaceCharge *charge_ptr, LDBLE surf_chrg_eq, LDBLE nDbl, std::vector<LDBLE> &zcorr)
+calc_psi_avg(cxxSurfaceCharge *charge_ptr, LDBLE surf_chrg_eq, LDBLE nDbl, LDBLE f_free, std::vector<LDBLE> &zcorr)
 /* ---------------------------------------------------------------------- */
 {
 	/*
 	 * calculate the average (F * Psi / RT) that lets the DL charge counter the surface charge
 	 */
-	LDBLE fd, fd1, p, /*psi_DL, */p_psi = R_KJ_DEG_MOL * tk_x / F_KJ_V_EQ, temp, ratio_aq, z, z1, z1_c, eq, co_ion, sum_counter, sum_co;
-
+	LDBLE fd, fd1, p, /*psi_DL, */p_psi = R_KJ_DEG_MOL * tk_x / F_KJ_V_EQ, temp, ratio_aq, z, Z1, Z1_c, eq, co_ion, sum_counter, sum_co;
+	LDBLE z1, z2, z_1, z_2;
 	ratio_aq = charge_ptr->Get_mass_water() / mass_water_aq_x;
 	p = 0;
 	if (surf_chrg_eq == 0 || ratio_aq == 0)
 		return (0.0);
 	else if (surf_chrg_eq < 0)
-		p = -0.5 * log(-surf_chrg_eq * ratio_aq / mu_x + 1);
+		p = -0.5 * log(-surf_chrg_eq * ratio_aq * (1 - f_free) / mu_x + 1);
 	else if (surf_chrg_eq > 0)
-		p = 0.5 * log(surf_chrg_eq * ratio_aq / mu_x + 1);
+		p = 0.5 * log(surf_chrg_eq * ratio_aq * (1 - f_free) / mu_x + 1);
 	/*
 	 * Optimize p in SS{s_x[i]->moles * z_i * g(p)} = -surf_chrg_eq
-	 *  g(p) = exp(-p * z_i) * ratio_aq
+	 *  g(p) = exp(-p * z_i) * ratio_aq * (1 - f_free)
 	 * Elsewhere in PHREEQC, g is the excess, after subtraction of conc's for p = 0:
 	 *		      g(p) = (exp(-p *z_i) - 1) * ratio_aq
-	 * with correct_GC true:
-	 * correct ions to better match the integrated concentrations:
-		 z == 1? z *= 0.285 cgc[6]
-		 z == 2? z *= 0.372 cgc[7]
-		 z == -1? z *= cgc[0] * (mu_x**(         cgc[1] * nDbl**cgc[2] * (abs(surf_chrg_eq / A_surf / 1e-6)**cgc[3] * I ** cgc[4])
-		 z == -2? z *= cgc[0] * (mu_x**(cgc[5] * cgc[1] * nDbl**cgc[2] * (abs(surf_chrg_eq / A_surf / 1e-6)**cgc[3] * I ** cgc[4])
+	 * with correct_D true and f_free > 0:
+	     c_edl = c_free * (f_free + (1 - f_free) * exp(-p * z_i))
+	 * with correct_D true and f_free == 0:
+	 * correct ions to better match the integrated PB concentrations:
+		 Gamma = abs(surf_chrg_eq / A_surf / 1e-6)
+		 a = cgc[1] * nDbl**cgc[2]
+		 b = Gamma**cgc[3] / abs(log10(I))
+		 counter_ions...
+		 z == 1? z1 = cgc[0] * I**(a * b)
+		 z == 2? z2 = 2 * cgc[4] * I**(cgc[5] * a * b)
+		 co_ions...
+		 c = cgc[7] * nDbl**cgc[8] * Gamma**cgc[9]
+		 z == -1? z_1 = -cgc[6] * I**(c)
+		 z == -2? z_2 = -2 * cgc[10] * I**(c * cgc[11])
+		 c_edl = c_free * exp(-p * z_i)
 	 */
 
-	cxxSurface *surf_p = use.Get_surface_ptr();
-	bool correct_GC = surf_p->Get_correct_GC(),  local_correct_GC = correct_GC;
-	bool only_count = surf_p->Get_only_counter_ions();
-	LDBLE Gamma = fabs(surf_chrg_eq) / (charge_ptr->Get_specific_area() * charge_ptr->Get_grams()) / 1e-6,
-		cgc[10] = { 0.36, 0.1721, 0.798, 0.287, 0.1457, 1.2, 0.285, 0.372 };
-
-	if (!surf_p->Donnan_factors.empty())
-		std::copy(surf_p->Donnan_factors.begin(), surf_p->Donnan_factors.end(), cgc);
-
-	cgc[1] *= pow(nDbl, cgc[2]) * pow(Gamma, cgc[3]) * pow(mu_x, cgc[4]);
+	cxxSurface *surf_ptr = use.Get_surface_ptr();
+	bool correct_D = surf_ptr->Get_correct_D(),  local_correct_D = correct_D;
+	bool only_count = surf_ptr->Get_only_counter_ions();
+	LDBLE Gamma, cgc[12] = { 0.3805, -0.0106, 1.96, 0.812,
+							0.395, 2.13,
+							0.380, 0.0408, 0.799, 0.594,
+							0.373, 1.181 };
+	if (correct_D)
+	{
+		if (f_free)
+		{
+			z1 = z2 = z_1 = z_2 = 1;
+		}
+		else
+		{
+			if (!surf_ptr->Donnan_factors.empty())
+			{
+				std::copy(std::begin(surf_ptr->Donnan_factors), std::end(surf_ptr->Donnan_factors), cgc);
+				z1 = cgc[0];
+				z2 = cgc[1];
+				z_1 = cgc[2];
+				z_2 = cgc[3];
+			}
+			else
+			{
+				Gamma = fabs(surf_chrg_eq) / (charge_ptr->Get_specific_area() * charge_ptr->Get_grams()) / 1e-6;
+				LDBLE a = cgc[1] * pow(nDbl, cgc[2]),
+					b = pow(Gamma, cgc[3]) / abs(log10(mu_x));
+				// counter_ions...
+				z1 = cgc[0] * pow(mu_x, (a * b));
+				z2 = cgc[4] * pow(mu_x, (cgc[5] * a * b));
+				if (z1 > 1) z1 = 1;
+				if (z2 > 1) z2 = 1;
+				// co_ions...
+				LDBLE c = cgc[7] * pow(nDbl, cgc[8]) * pow(Gamma, cgc[9]);
+				z_1 = cgc[6] * pow(mu_x, c);
+				z_2 = cgc[10] * pow(mu_x, (c * cgc[11]));
+			}
+		}
+	}
 
 	int l_iter = 0, z_iter;
 	sum_co = sum_counter = 0;
@@ -1085,16 +1146,16 @@ calc_psi_avg(cxxSurfaceCharge *charge_ptr, LDBLE surf_chrg_eq, LDBLE nDbl, std::
 		fd = surf_chrg_eq;
 		fd1 = 0.0;
 		z_iter = 0;
-		if (l_iter == 1 && local_correct_GC && fabs(sum_counter) < fabs(sum_co))
+		if (l_iter == 1 && local_correct_D && fabs(sum_counter) < fabs(sum_co))
 		{
-			local_correct_GC = false;
+			local_correct_D = false;
 			l_iter = 0;
 		}
 		std::map<LDBLE, LDBLE>::iterator it;
 		for (it = charge_group_map.begin(); it != charge_group_map.end(); it++)
 		{
 			z = it->first;
-			z1 = z;
+			Z1 = z;
 			if (l_iter == 0) zcorr[z_iter] = z;
 			co_ion = surf_chrg_eq * z;
 			if (!z || (only_count && co_ion > 0))
@@ -1102,30 +1163,30 @@ calc_psi_avg(cxxSurfaceCharge *charge_ptr, LDBLE surf_chrg_eq, LDBLE nDbl, std::
 				z_iter++;
 				continue;
 			}
-			if (nDbl && local_correct_GC)
+			if (nDbl && local_correct_D)
 			{
 				/*psi_DL = fabs(p * p_psi);*/
 				if (co_ion < 0)
 				{//counter-ion
-					if (fabs(z) > 1) temp = cgc[7];
-					else             temp = cgc[6];
+					if (fabs(z) > 1.5) temp = z2;
+					else               temp = z1;
 					sum_counter += z * temp;
 				}
 				else
 				{// co-ion
-					if (fabs(z) > 1) temp = cgc[0] * pow(mu_x, cgc[1] * cgc[5]);
-					else             temp = cgc[0] * pow(mu_x, cgc[1]);
+					if (fabs(z) > 1.5) temp = z_2;
+					else               temp = z_1;
 					sum_co += z * temp;
 				}
 				zcorr[z_iter] = z * temp;
 			}
-			z1 = zcorr[z_iter];
+			Z1 = zcorr[z_iter];
 			eq = it->second;
-			temp = exp(-z1 * p) * ratio_aq;
+			temp = exp(-Z1 * p) * ratio_aq * (1 - f_free);
 
 			fd += eq * temp;
-			fd1 -= z1 * eq * temp;
-			if (z == 1) z1_c = z1;
+			fd1 -= Z1 * eq * temp;
+			if (z == 1) Z1_c = Z1;
 			z_iter++;
 		}
 		fd /= -fd1;
@@ -1152,7 +1213,7 @@ calc_psi_avg(cxxSurfaceCharge *charge_ptr, LDBLE surf_chrg_eq, LDBLE nDbl, std::
 	if (debug_diffuse_layer == TRUE)
 		output_msg(sformatf(
 			"iter in calc_psi_avg = %d. g(+1) = %8f, surface charge = %12.4e, psi_DL = %12.3e V.\n",
-			l_iter, (double)(exp(-p) - 1), (double)surf_chrg_eq, (double)(p * z1_c * p_psi)));
+			l_iter, (double)(exp(-p) - 1), (double)surf_chrg_eq, (double)(p * Z1_c * p_psi)));
 
 	return (p);
 }
diff --git a/kinetics.cpp b/kinetics.cpp
index 0472265c..d1158e2f 100644
--- a/kinetics.cpp
+++ b/kinetics.cpp
@@ -1579,7 +1579,10 @@ set_and_run(int i, int use_mix, int use_kinetics, int nsaver,
 		converge = model();
 	}
 	sum_species();
-	viscosity();
+	viscos = viscosity(NULL);
+	use.Get_solution_ptr()->Set_viscosity(viscos);
+	if (use.Get_surface_ptr() != NULL && dl_type_x != cxxSurface::NO_DL)
+		use.Get_surface_ptr()->Set_DDL_viscosity(viscosity(use.Get_surface_ptr()));
 	return (converge);
 }
 
diff --git a/mainsubs.cpp b/mainsubs.cpp
index baa20e71..e57c6389 100644
--- a/mainsubs.cpp
+++ b/mainsubs.cpp
@@ -434,7 +434,10 @@ initial_solutions(int print)
 			diagonal_scale = (diag) ? TRUE : FALSE;
 			converge1 = check_residuals();
 			sum_species();
-			viscosity();
+			viscos = viscosity(NULL);
+			use.Get_solution_ptr()->Set_viscosity(viscos);
+			if (use.Get_surface_ptr() != NULL && dl_type_x != cxxSurface::NO_DL)
+				use.Get_surface_ptr()->Set_DDL_viscosity(viscosity(use.Get_surface_ptr()));
 			add_isotopes(solution_ref);
 			punch_all();
 			print_all();
@@ -537,7 +540,6 @@ initial_exchangers(int print)
 			converge = model();
 			converge1 = check_residuals();
 			sum_species();
-			viscosity();
 			species_list_sort();
 			print_exchange();
 			if (pr.user_print)
@@ -1260,12 +1262,12 @@ xsolution_save(int n_user)
 	temp_solution.Set_pe(solution_pe_x);
 	temp_solution.Set_mu(mu_x);
 	temp_solution.Set_ah2o(ah2o_x);
-	//temp_solution.Set_density(density_x);
-	temp_solution.Set_density(calc_dens());
-	temp_solution.Set_viscosity(this->viscos);
+	// the subroutine is called at the start of a new simulation, and the following 2 go wrong since s_x is not updated 
+	temp_solution.Set_density(density_x);
+	temp_solution.Set_viscosity(viscos);
 	temp_solution.Set_total_h(total_h_x);
 	temp_solution.Set_total_o(total_o_x);
-	temp_solution.Set_cb(cb_x);	/* cb_x does not include surface charge sfter sum_species */
+	temp_solution.Set_cb(cb_x);	/* cb_x does not include surface charge after sum_species */
 								/* does include surface charge after step */
 	temp_solution.Set_mass_water(mass_water_aq_x);
 	temp_solution.Set_total_alkalinity(total_alkalinity);
diff --git a/model.cpp b/model.cpp
index 60e077fb..863ff8d0 100644
--- a/model.cpp
+++ b/model.cpp
@@ -4891,7 +4891,6 @@ sum_species(void)
 	solution_pe_x = -s_eminus->la;
 	ah2o_x = exp(s_h2o->la * LOG_10);
 
-	density_x = 1.0;
 	if (s_o2 != NULL)
 		s_o2->moles = under(s_o2->lm) * mass_water_aq_x;
 	if (s_h2 != NULL)
diff --git a/prep.cpp b/prep.cpp
index a8349d3e..e08cd5f8 100644
--- a/prep.cpp
+++ b/prep.cpp
@@ -3996,17 +3996,16 @@ calc_PR(std::vector<class phase *> phase_ptrs, LDBLE P, LDBLE TK, LDBLE V_m)
 		{
 			phi = B_r * (rz - 1) - log(rz - B) + A / (2.828427 * B) * (B_r - 2.0 * phase_ptr->pr_aa_sum2 / a_aa_sum) *
 				log((rz + 2.41421356 * B) / (rz - 0.41421356 * B));
-			//phi = (phi > 4.44 ? 4.44 : (phi < -3 ? -3 : phi));
 			phi = (phi > 4.44 ? 4.44 : (phi < -4.6 ? -4.6 : phi));
 			//if (phi > 4.44)
 			//	phi = 4.44;
 		}
 		else
-			phi = -3.0; // fugacity coefficient = 0.05
-		//if (/*!strcmp(phase_ptr->name, "H2O(g)") && */phi < -3)
+			phi = -4.6; // fugacity coefficient = 0.01
+		//if (!strcmp(phase_ptr->name, "H2O(g)") && phi < -4.6)
 		//{
 		////	 avoid such phi...
-		//	phi = -3;
+		//	phi = -4.6;
 		//}
 		phase_ptr->pr_phi = exp(phi);
 		phase_ptr->pr_si_f = phi / LOG_10;
@@ -5404,6 +5403,53 @@ calc_vm(LDBLE tc, LDBLE pa)
 	return OK;
 }
 
+LDBLE Phreeqc::calc_vm0(const char * species_name, LDBLE tc, LDBLE pa, LDBLE mu)
+{
+	/*
+	 *  Calculate molar volume of an aqueous species at tc, pa and mu
+	 */
+	if (llnl_temp.size() > 0) return OK;
+	class species *s_ptr;
+	LDBLE g = 0;
+	s_ptr = s_search(species_name);
+	if (s_ptr == s_h2o)
+		return 18.016 / rho_0;
+	if (s_ptr != NULL && s_ptr->in != FALSE && s_ptr->type < EMINUS && s_ptr->logk[vma1])
+	{
+		LDBLE pb_s = 2600. + pa * 1.01325, TK_s = tc + 45.15, sqrt_mu = sqrt(mu);
+		/* supcrt volume at I = 0... */
+		g = s_ptr->logk[vma1] + s_ptr->logk[vma2] / pb_s +
+			(s_ptr->logk[vma3] + s_ptr->logk[vma4] / pb_s) / TK_s -
+			s_ptr->logk[wref] * QBrn;
+		if (s_ptr->z)
+		{
+			/* the ionic strength term * I^0.5... */
+			if (s_ptr->logk[b_Av] < 1e-5)
+				g += s_ptr->z * s_ptr->z * 0.5 * DH_Av * sqrt_mu;
+			else
+			{
+				/* limit the Debye-Hueckel slope by b... */
+				/* pitzer... */
+				//s_ptr->rxn_x.logk[vm_tc] += s_ptr->z * s_ptr->z * 0.5 * DH_Av *
+				//	log(1 + s_ptr->logk[b_Av] * sqrt(mu_x)) / s_ptr->logk[b_Av];
+				/* extended DH... */
+				g += s_ptr->z * s_ptr->z * 0.5 * DH_Av *
+					sqrt_mu / (1 + s_ptr->logk[b_Av] * DH_B * sqrt_mu);
+			}
+			/* plus the volume terms * I... */
+			if (s_ptr->logk[vmi1] != 0.0 || s_ptr->logk[vmi2] != 0.0 || s_ptr->logk[vmi3] != 0.0)
+			{
+				LDBLE bi = s_ptr->logk[vmi1] + s_ptr->logk[vmi2] / TK_s + s_ptr->logk[vmi3] * TK_s;
+				if (s_ptr->logk[vmi4] == 1.0)
+					g += bi * mu;
+				else
+					g += bi * pow(mu, s_ptr->logk[vmi4]);
+			}
+		}
+	}
+	return g;
+}
+
 /* ---------------------------------------------------------------------- */
 int Phreeqc::
 k_temp(LDBLE tc, LDBLE pa) /* pa - pressure in atm */
@@ -5419,7 +5465,7 @@ k_temp(LDBLE tc, LDBLE pa) /* pa - pressure in atm */
 	if (pa != current_pa) goto proceed;
 	if (fabs(mu_x - current_mu) > 1e-3 * mu_x) goto proceed;
 	if (mu_terms_in_logk) goto proceed;
-	return OK;
+		return OK;
 
 proceed:
 
diff --git a/print.cpp b/print.cpp
index e372db9b..325e1243 100644
--- a/print.cpp
+++ b/print.cpp
@@ -270,6 +270,16 @@ print_diffuse_layer(cxxSurfaceCharge *charge_ptr)
 	output_msg(sformatf(
 			   "\tWater in diffuse layer: %8.3e kg, %4.1f%% of total DDL-water.\n",
 			   (double) charge_ptr->Get_mass_water(), (double) d));
+	if (charge_ptr->Get_DDL_viscosity())
+	{
+		if (d == 100)
+		output_msg(sformatf(
+			"\t\t      viscosity: %7.5f mPa s.\n", (double)charge_ptr->Get_DDL_viscosity()));
+		else
+		output_msg(sformatf(
+			"\t\t      viscosity: %7.5f mPa s for this DDL water. (%7.5f mPa s for total DDL-water.)\n", (double)charge_ptr->Get_DDL_viscosity(), (double)use.Get_surface_ptr()->Get_DDL_viscosity()));
+	}
+
 	if (use.Get_surface_ptr()->Get_debye_lengths() > 0 && d > 0)
 	{
 		sum_surfs = 0.0;
@@ -279,8 +289,7 @@ print_diffuse_layer(cxxSurfaceCharge *charge_ptr)
 				continue;
 			cxxSurfaceCharge * charge_ptr_search = use.Get_surface_ptr()->Find_charge(x[j]->surface_charge);
 			sum_surfs +=
-				charge_ptr_search->Get_specific_area() *
-				charge_ptr_search->Get_grams();
+				charge_ptr_search->Get_specific_area() * charge_ptr_search->Get_grams();
 		}
 		r = 0.002 * mass_water_bulk_x / sum_surfs;
 		output_msg(sformatf(
@@ -304,10 +313,8 @@ print_diffuse_layer(cxxSurfaceCharge *charge_ptr)
 			if (s_x[j]->type > HPLUS)
 				continue;
 			molality = under(s_x[j]->lm);
-			moles_excess = mass_water_aq_x * molality * (charge_ptr->Get_g_map()[s_x[j]->z].Get_g() *
-				s_x[j]->erm_ddl +
-				mass_water_surface /
-				mass_water_aq_x * (s_x[j]->erm_ddl - 1));
+			moles_excess = mass_water_aq_x * molality * (charge_ptr->Get_g_map()[s_x[j]->z].Get_g() * s_x[j]->erm_ddl +
+				mass_water_surface / mass_water_aq_x * (s_x[j]->erm_ddl - 1));
 			moles_surface = mass_water_surface * molality + moles_excess;
 			if (debug_diffuse_layer == TRUE)
 			{
@@ -336,17 +343,26 @@ print_diffuse_layer(cxxSurfaceCharge *charge_ptr)
 		}
 		else
 		{
-			LDBLE exp_g = charge_ptr->Get_g_map()[1].Get_g() * mass_water_aq_x / mass_water_surface + 1;
+			LDBLE exp_g = charge_ptr->Get_g_map()[1].Get_g() * mass_water_aq_x / ((1 - charge_ptr->Get_f_free()) * mass_water_surface) + 1;
 			LDBLE psi_DL = -log(exp_g) * R_KJ_DEG_MOL * tk_x / F_KJ_V_EQ;
-			if (use.Get_surface_ptr()->Get_correct_GC())
+			if (use.Get_surface_ptr()->Get_correct_D())
+			{
 				output_msg(sformatf(
 					"\n\tTotal moles in diffuse layer (excluding water), Donnan corrected to match Poisson-Boltzmann."));
+				output_msg(sformatf(
+					"\n\tDonnan Layer potential, psi_DL = %10.3e V, for (1 - f_free) of DL water = %10.3e kg (f_free = %5.3f).\n\tBoltzmann factor, exp(-psi_DL * z * z_corr * F / RT) = %9.3e (= c_DL / c_free if z is +1)",
+					psi_DL, (1 - charge_ptr->Get_f_free()) * mass_water_surface, charge_ptr->Get_f_free(), exp_g));
+				output_msg(sformatf(
+					"\n\t\tThus: Moles of Na+ = (c_DL * (1 - f_free) + f_free) * c_free * kg DDL-water\n\n"));
+			}
 			else
+			{
 				output_msg(sformatf(
 					"\n\tTotal moles in diffuse layer (excluding water), Donnan calculation."));
-			output_msg(sformatf(
-				"\n\tDonnan Layer potential, psi_DL = %10.3e V.\n\tBoltzmann factor, exp(-psi_DL * F / RT) = %9.3e (= c_DL / c_free if z is +1).\n\n",
-				psi_DL, exp_g));
+				output_msg(sformatf(
+					"\n\tDonnan Layer potential, psi_DL = %10.3e V.\n\tBoltzmann factor, exp(-psi_DL * F / RT) = %9.3e (= c_DL / c_free if z is +1).\n\n",
+					psi_DL, exp_g));
+			}
 		}
 		output_msg(sformatf("\tElement       \t     Moles\n"));
 		for (j = 0; j < count_elts; j++)
diff --git a/read.cpp b/read.cpp
index 2ac1bea7..a5eed844 100644
--- a/read.cpp
+++ b/read.cpp
@@ -5499,9 +5499,17 @@ read_species(void)
 				input_error++;
 				break;
 			}
-			s_ptr->dw_t = 0;  s_ptr->dw_a = 0; s_ptr->dw_a2 = 0; s_ptr->dw_a_visc = 0;
-			i = sscanf(next_char, SCANFORMAT SCANFORMAT SCANFORMAT SCANFORMAT SCANFORMAT, &s_ptr->dw, &s_ptr->dw_t,
-				&s_ptr->dw_a, &s_ptr->dw_a2, &s_ptr->dw_a_visc);
+			s_ptr->dw_t = 0;  s_ptr->dw_a = 0; s_ptr->dw_a2 = 0; s_ptr->dw_a3 = 0; s_ptr->dw_a_visc = 0;
+			i = sscanf(next_char, SCANFORMAT SCANFORMAT SCANFORMAT SCANFORMAT SCANFORMAT SCANFORMAT, 
+				&s_ptr->dw, &s_ptr->dw_t, &s_ptr->dw_a, &s_ptr->dw_a2, &s_ptr->dw_a_visc, &s_ptr->dw_a3);
+			if (i < 1)
+			{
+				input_error++;
+				error_msg("Expecting numeric values for the diffusion coefficient, its temperature dependence, and coefficients for the SC calculation.",
+					CONTINUE);
+				return (ERROR);
+			}
+
 			s_ptr->dw_corr = s_ptr->dw;
 			opt_save = OPTION_DEFAULT;
 			break;
@@ -6414,7 +6422,7 @@ read_surface(void)
 							if (thickness != 0)
 							{
 								error_msg
-									("You must enter EITHER thickness OR Debye lengths (1/k),\n	   and relative DDL viscosity, DDL limit.\nCorrect is (for example): -donnan 1e-8 viscosity 0.5 limit 0.9 correct_GC true\n or (default values):     -donnan debye_lengths 1 viscosity 1 limit 0.8 correct_GC false",
+									("You must enter EITHER thickness OR Debye lengths (1/k),\n	   and relative DDL viscosity, DDL limit.\nCorrect is (for example): -donnan 1e-8 viscosity 0.5 limit 0.9 correct_D true\n or (default values):     -donnan debye_lengths 1 viscosity 1 limit 0.8 correct_D false",
 									CONTINUE);
 								error_msg(line_save, CONTINUE);
 								input_error++;
@@ -6442,12 +6450,12 @@ read_surface(void)
 							copy_token(token1, &next_char);
 							if (token1[0] == 'T' || token1[0] == 't' || token1[0] == 'F' || token1[0] == 'f')
 							{
-								temp_surface.Set_correct_GC(get_true_false(token1.c_str(), TRUE) == TRUE);
+								temp_surface.Set_correct_D(get_true_false(token1.c_str(), TRUE) == TRUE);
 								continue;
 							} else
 							{
 								error_msg
-									("Expected True or False for correct_GC (which brings co-ion concentrations closer to their integrated double layer value).",
+									("Expected True or False for correct_D (which brings co-ion concentrations closer to their integrated double layer value).",
 									CONTINUE);
 								error_msg(line_save, CONTINUE);
 								input_error++;
@@ -6460,9 +6468,19 @@ read_surface(void)
 							if (j == DIGIT)
 							{
 								(void)sscanf(token1.c_str(), SCANFORMAT, &dummy);
+								if(dummy == 0)
+								{
+									dummy = 1; temp_surface.Calc_DDL_viscosity(true);
+								}
 								temp_surface.Set_DDL_viscosity(dummy);
 								continue;
 							}
+							else if (token1[0] == 'C' || token1[0] == 'c' )
+							{
+								temp_surface.Calc_DDL_viscosity(true);
+								temp_surface.Set_DDL_viscosity(1.0);
+								continue;
+							}
 							else if (j != EMPTY)
 							{
 								error_msg
@@ -6601,10 +6619,10 @@ read_surface(void)
 					i1++;
 					continue;
 				}
-				else if (i != EMPTY || i1 > 8)
+				else if (i != EMPTY || i1 > 4)
 				{
 					error_msg
-					("Expected at most 8 numbers for the Donnan_factors for co- and counter-ions,\n 	z *= cgc[0] * (mu_x**(cgc[1] * nDbl**cgc[2] * (abs(surf_chrg_eq / A_surf / 1e-6)**cgc[3] * mu_x**(cgc[4])",
+					("Expected 4 numbers for the Donnan_factors of single and double-charged coounter- and co-ions,\n 	z1, z2, z_1, z_2",
 						CONTINUE);
 					error_msg(line_save, CONTINUE);
 					input_error++;
diff --git a/spread.cpp b/spread.cpp
index 1f442138..d2a385c3 100644
--- a/spread.cpp
+++ b/spread.cpp
@@ -162,8 +162,6 @@ read_solution_spread(void)
 				{
 				case 0:		/* temp */
 				case 1:		/* temperature */
-				case 2:		/* dens */
-				case 3:		/* density */
 				case 10:		/* water */
 					if ((count == 2 || count == 3) && num == TRUE)
 					{
@@ -174,6 +172,18 @@ read_solution_spread(void)
 						opt = OPTION_DEFAULT;
 					}
 					break;
+				case 2:		/* dens */
+				case 3:		/* density */
+					copy_token(token, &cptr);
+					if (count == 2 || count == 3 && (num == TRUE || token[0] == 'c' || token[0] == 'C'))
+					{
+						/* opt = opt; */
+					}
+					else
+					{
+						opt = OPTION_DEFAULT;
+					}
+					break;
 				case 6:		/* ph */
 				case 7:		/* pe */
 					if ((count == 2 || count == 3 || count == 4)
@@ -285,33 +295,35 @@ read_solution_spread(void)
 			break;
 		case 2:				/* density */
 		case 3:
-			//sscanf(next_char, SCANFORMAT, &(soln_defaults.density));
 			{
-				copy_token(token, &next_char);
-				if (sscanf(token.c_str(), SCANFORMAT, &dummy) != 1)
-				{
-						error_msg("Expecting numeric value for density.", PHRQ_io::OT_CONTINUE);
-						error_msg(line_save, PHRQ_io::OT_CONTINUE);
-						input_error++;
-				}
-				else
-				{
-					soln_defaults.density = dummy;
-				}
 				int j = copy_token(token, &next_char);
-				if (j != EMPTY)
+				if (j == DIGIT)
 				{
-					if (token[0] != 'c' && token[0] != 'C')
+					if (sscanf(token.c_str(), SCANFORMAT, &dummy) != 1)
 					{
-						error_msg("Only option following density is c[alculate].", PHRQ_io::OT_CONTINUE);
+						error_msg("Expecting numeric value for density.", PHRQ_io::OT_CONTINUE);
 						error_msg(line_save, PHRQ_io::OT_CONTINUE);
 						input_error++;
 					}
 					else
 					{
-						soln_defaults.calc_density = true;
+						soln_defaults.density = dummy;
+						copy_token(token, &next_char);
+						if (token[0] == 'c' || token[0] == 'C')
+							soln_defaults.calc_density = true;
 					}
 				}
+				else if (j != EMPTY)
+				{
+					if (token[0] != 'c' && token[0] != 'C')
+					{
+						error_msg("Options following density are numeric value or c[alculate].", PHRQ_io::OT_CONTINUE);
+						error_msg(line_save, PHRQ_io::OT_CONTINUE);
+						input_error++;
+					}
+					else
+						soln_defaults.calc_density = true;
+				}
 			}
 			break;
 		case 4:				/* units */
diff --git a/step.cpp b/step.cpp
index bd960b36..be02a1f4 100644
--- a/step.cpp
+++ b/step.cpp
@@ -327,6 +327,7 @@ xsolution_zero(void)
 	solution_pe_x = 0.0;
 	mu_x = 0.0;
 	ah2o_x = 0.0;
+	viscos = 0.0;
 	density_x = 0.0;
 	total_h_x = 0.0;
 	total_o_x = 0.0;
@@ -379,6 +380,7 @@ add_solution(cxxSolution *solution_ptr, LDBLE extensive, LDBLE intensive)
 	solution_pe_x += solution_ptr->Get_pe() * intensive;
 	mu_x += solution_ptr->Get_mu() * intensive;
 	ah2o_x += solution_ptr->Get_ah2o() * intensive;
+	viscos += solution_ptr->Get_viscosity() * intensive;
 	density_x += solution_ptr->Get_density() * intensive;
 
 	total_h_x += solution_ptr->Get_total_h() * extensive;
diff --git a/structures.cpp b/structures.cpp
index 1580f0ae..618df125 100644
--- a/structures.cpp
+++ b/structures.cpp
@@ -1561,6 +1561,7 @@ s_init(class species *s_ptr)
 	s_ptr->dw_t = 0.0;
 	s_ptr->dw_a = 0.0;
 	s_ptr->dw_a2 = 0.0;
+	s_ptr->dw_a3 = 0.0;
 	s_ptr->erm_ddl = 1.0;
 	s_ptr->equiv = 0;
 	s_ptr->alk = 0.0;
diff --git a/transport.cpp b/transport.cpp
index 0bd3d649..31860db9 100644
--- a/transport.cpp
+++ b/transport.cpp
@@ -1891,7 +1891,10 @@ fill_spec(int l_cell_no, int ref_cell)
 	* correct diffusion coefficient for temperature and viscosity, D_T = D_298 * viscos_298 / viscos
 	*   modify viscosity effect: Dw(TK) = Dw(298.15) * exp(dw_t / TK - dw_t / 298.15), SC data from Robinson and Stokes, 1959
 	*/
-	viscos = viscos_0;
+	if (print_viscosity)
+		viscos = Utilities::Rxn_find(Rxn_solution_map, l_cell_no)->Get_viscosity();
+	else
+		viscos = viscos_0;
 	/*
 	* put temperature factor in por_factor which corrects for porous medium...
 	*/
@@ -2221,7 +2224,8 @@ diffuse_implicit(LDBLE DDt, int stagnant)
 	// Transport of aqueous species is summarized into master species.
 	// With electro-migration, transport of anions and cations is calculated in opposite directions since (sign) J = - z * dV.
 	// Only available moles are transported, thus are > 0, but if concentrations oscillate, 
-	// change max_mixf in input file: -implicit true 1 # max_mixf = 1 (default).
+	// decrease max_mixf in input file: -implicit true 0.7 # max_mixf = 0.7 (default = 1).
+	//         or define time substeps: -time 0.5e6 year 20 # substeps = 20 (default = 1).
 	int i, icell, cp, comp;
 	// ifirst = (bcon_first == 2 ? 1 : 0); ilast = (bcon_last == 2 ? count_cells - 1 : count_cells);
 	int ifirst, ilast;
@@ -3725,37 +3729,74 @@ fill_m_s(class J_ij *l_J_ij, int l_J_ij_count_spec, int icell, int stagnant)
 /* ---------------------------------------------------------------------- */
 void Phreeqc::
 calc_b_ij(int icell, int jcell, int k, LDBLE b_i, LDBLE b_j, LDBLE g_i, LDBLE g_j, LDBLE free_i, LDBLE free_j, int stagnant)
-/* ---------------------------------------------------------------------- */ 
+/* ---------------------------------------------------------------------- */
+//{
+//	ct[icell].v_m[k].b_ij = b_i * (free_i + g_i) * b_j * (free_j + g_j) / (b_i * (free_i + g_i) + b_j * (free_j + g_j));
+//	// At filterends, concentrations of ions change step-wise to the DL. 
+//	// We take the harmonic mean for f_free, the average for the DL.
+//	if (ct[icell].v_m[k].z)
+//	{
+//		if (!g_i && g_j)
+//		{
+//			ct[icell].v_m[k].b_ij = free_j * b_i * b_j / (b_i + b_j) +
+//				b_i * (1 - free_j) / 4 + b_j * g_j / 4;
+//		}
+//		else if (g_i && !g_j)
+//			ct[icell].v_m[k].b_ij = free_i * b_i * b_j / (b_i + b_j) +
+//			b_j * (1 - free_i) / 4 + b_i * g_i / 4;
+//	}
+//	// for boundary cells...
+//	if (stagnant > 1)
+//	{ /* for a diffusion experiment with well-mixed reservoir in cell 3 and the last stagnant cell,
+//		   and with the mixf * 2 for the boundary cells in the input... */
+//		if (icell == 3 && !g_i && g_j)
+//			ct[icell].v_m[k].b_ij = b_j * (free_j + g_j) / 2;
+//		else if (jcell == all_cells - 1 && !g_j && g_i)
+//			ct[icell].v_m[k].b_ij = b_i * (free_i + g_i) / 2;
+//	}
+//	else
+//	{
+//		if (icell == 0 || (icell == count_cells + 1 && jcell == count_cells + count_cells + 1))
+//			ct[icell].v_m[k].b_ij = b_j * (free_j + g_j);
+//		else if (icell == count_cells && jcell == count_cells + 1)
+//			ct[icell].v_m[k].b_ij = b_i * (free_i + g_i);
+//	}
+//	if (ct[icell].v_m[k].z)
+//		ct[icell].Dz2c += ct[icell].v_m[k].b_ij * ct[icell].v_m[k].zc * ct[icell].v_m[k].z;
+//	return;
+//}
 {
-	ct[icell].v_m[k].b_ij = b_i * (free_i + g_i) * b_j * (free_j + g_j) / (b_i * (free_i + g_i) + b_j * (free_j + g_j));
-	// At filterends, concentrations of ions change step-wise to the DL. 
-	// We take the harmonic mean for f_free, the average for the DL.
-	if (ct[icell].v_m[k].z)
+	// Oct. 2023, with g_i,j = exp(g*z) * SS (charge_ptr-water / aq_x)
+	LDBLE fg_i = (1 - free_i) * g_i,
+		fg_j = (1 - free_j) * g_j;
+	ct[icell].v_m[k].b_ij = b_i * (free_i + fg_i) * b_j * (free_j + fg_j) / (b_i * (free_i + fg_i) + b_j * (free_j + fg_j));
+	// At filterends and boundary cells, concentrations of ions change step-wise to the DL. 
+	// filter cells, harmonic mean for f_free, the average for the DL.
+	if (icell != 0 && icell != count_cells && ct[icell].v_m[k].z)
 	{
 		if (!g_i && g_j)
-		{
-			ct[icell].v_m[k].b_ij = free_j * b_i * b_j / (b_i + b_j) +
-				b_i * (1 - free_j) / 4 + b_j * g_j / 4;
-		}
-		else if (g_i && !g_j)
+			ct[icell].v_m[k].b_ij = b_i * free_j * b_j / (b_i + b_j) +
+			(b_i * (1 - free_j) + b_j * fg_j) / 4;
+		if (g_i && !g_j)
 			ct[icell].v_m[k].b_ij = free_i * b_i * b_j / (b_i + b_j) +
-			b_j * (1 - free_i) / 4 + b_i * g_i / 4;
+			(b_j * (1 - free_i) + b_i * fg_i) / 4;
 	}
-	// for boundary cells...
+	// for boundary cells, all z...
 	if (stagnant > 1)
 	{ /* for a diffusion experiment with well-mixed reservoir in cell 3 and the last stagnant cell,
 		   and with the mixf * 2 for the boundary cells in the input... */
 		if (icell == 3 && !g_i && g_j)
-			ct[icell].v_m[k].b_ij = b_j * (free_j + g_j) / 2;
+			ct[icell].v_m[k].b_ij = b_j * (free_j + fg_j) / 2;
 		else if (jcell == all_cells - 1 && !g_j && g_i)
-			ct[icell].v_m[k].b_ij = b_i * (free_i + g_i) / 2;
+			ct[icell].v_m[k].b_ij = b_i * (free_i + fg_i) / 2;
 	}
+	// regular column...
 	else
 	{
 		if (icell == 0 || (icell == count_cells + 1 && jcell == count_cells + count_cells + 1))
-			ct[icell].v_m[k].b_ij = b_j * (free_j + g_j);
+			ct[icell].v_m[k].b_ij = b_j * (free_j + fg_j);
 		else if (icell == count_cells && jcell == count_cells + 1)
-			ct[icell].v_m[k].b_ij = b_i * (free_i + g_i);
+			ct[icell].v_m[k].b_ij = b_i * (free_i + fg_i);
 	}
 	if (ct[icell].v_m[k].z)
 		ct[icell].Dz2c += ct[icell].v_m[k].b_ij * ct[icell].v_m[k].zc * ct[icell].v_m[k].z;
@@ -3788,7 +3829,7 @@ find_J(int icell, int jcell, LDBLE mixf, LDBLE DDt, int stagnant)
 	b_i_ani = A1 / (G_i * h_i / 2) * Dw * {f_free + (1 - f_free) / Bm)}.
 	22/2/18: now calculates diffusion through EDL's of multiple, differently charged surfaces
 	*  stagnant TRUE:
-	*    same eqn for J_ij, but multplies with 2 * mixf. (times 2, because mixf = A / (G_i * h_i))
+	*    same eqn for J_ij, but multiplies with 2 * mixf. (times 2, because mixf = A / (G_i * h_i))
 	*    mixf_ij = mixf / (Dw / init_tort_f) / new_tort_f * new_por / init_por
 	*    mixf is defined in MIX; Dw is default multicomponent diffusion coefficient;
 	*    init_tort_f equals multi_Dpor^(-multi_Dn); new_pf = new tortuosity factor.
@@ -3886,6 +3927,8 @@ find_J(int icell, int jcell, LDBLE mixf, LDBLE DDt, int stagnant)
 				only_counter = TRUE;
 
 			ct[icell].visc1 = s_ptr1->Get_DDL_viscosity();
+			if (s_ptr1->Get_calc_viscosity())
+				ct[icell].visc1 /= Utilities::Rxn_find(Rxn_solution_map, icell)->Get_viscosity();
 			/* find the immobile surface charges with DL... */
 			for (i = 0; i < (int)s_charge_p.size(); i++)
 			{
@@ -3913,6 +3956,8 @@ find_J(int icell, int jcell, LDBLE mixf, LDBLE DDt, int stagnant)
 				only_counter = TRUE;
 
 			ct[icell].visc2 = s_ptr2->Get_DDL_viscosity();
+			if (s_ptr2->Get_calc_viscosity())
+				ct[icell].visc2 /= Utilities::Rxn_find(Rxn_solution_map, jcell)->Get_viscosity();
 
 			for (i = 0; i < (int)s_charge_p.size(); i++)
 			{
@@ -4227,7 +4272,7 @@ find_J(int icell, int jcell, LDBLE mixf, LDBLE DDt, int stagnant)
 						{
 							g_i += it_sc->Get_z_gMCD_map()[ct[icell].v_m[k].z];
 						}
-						g_i *= sol_D[icell].spec[i].erm_ddl;
+						g_i *= sol_D[icell].spec[i].erm_ddl / ct[icell].visc1;
 					}
 					if (dl_aq2)
 					{
@@ -4250,7 +4295,7 @@ find_J(int icell, int jcell, LDBLE mixf, LDBLE DDt, int stagnant)
 								}
 							}
 						}
-						g_j *= sol_D[icell].spec[i].erm_ddl;
+						g_j *= sol_D[icell].spec[i].erm_ddl / ct[icell].visc2;
 					}
 				}
 
@@ -4343,7 +4388,7 @@ find_J(int icell, int jcell, LDBLE mixf, LDBLE DDt, int stagnant)
 								}
 							}
 						}
-						g_i *= sol_D[jcell].spec[j].erm_ddl;
+						g_i *= sol_D[jcell].spec[j].erm_ddl / ct[icell].visc1;
 					}
 					if (dl_aq2)
 					{
@@ -4351,7 +4396,7 @@ find_J(int icell, int jcell, LDBLE mixf, LDBLE DDt, int stagnant)
 						{
 							g_j += it_sc->Get_z_gMCD_map()[ct[icell].v_m[k].z];
 						}
-						g_j *= sol_D[jcell].spec[j].erm_ddl;
+						g_j *= sol_D[jcell].spec[j].erm_ddl / ct[icell].visc2;
 					}
 				}
 				b_i = A1;
@@ -4437,7 +4482,7 @@ find_J(int icell, int jcell, LDBLE mixf, LDBLE DDt, int stagnant)
 						{
 							g_i += it_sc->Get_z_gMCD_map()[ct[icell].v_m[k].z];
 						}
-						g_i *= sol_D[icell].spec[i].erm_ddl;
+						g_i *= sol_D[icell].spec[i].erm_ddl / ct[icell].visc1;
 					}
 					if (dl_aq2)
 					{
@@ -4445,7 +4490,7 @@ find_J(int icell, int jcell, LDBLE mixf, LDBLE DDt, int stagnant)
 						{
 							g_j += it_sc->Get_z_gMCD_map()[ct[icell].v_m[k].z];
 						}
-						g_j *= sol_D[jcell].spec[j].erm_ddl;
+						g_j *= sol_D[jcell].spec[j].erm_ddl / ct[icell].visc2;
 					}
 				}
 				b_i = A1 * sol_D[icell].spec[i].Dwt;
@@ -5881,9 +5926,12 @@ LDBLE new_Dw, int l_cell)
 
 /* ---------------------------------------------------------------------- */
 LDBLE Phreeqc::
-viscosity(void)
+viscosity(cxxSurface *surf_ptr)
 /* ---------------------------------------------------------------------- */
 {
+	if (surf_ptr && !surf_ptr->Get_calc_viscosity())
+		return surf_ptr->Get_DDL_viscosity();
+
 
 	/* from Atkins, 1994. Physical Chemistry, 5th ed. */
 	//viscos =
@@ -5892,7 +5940,7 @@ viscosity(void)
 	//		  0.000836 * (tc_x - 20) * (tc_x - 20)) / (109 + tc_x));
 	/* Huber et al., 2009, J. Phys. Chem. Ref. Data, Vol. 38, 101-125 */
 	LDBLE H[4] = { 1.67752, 2.20462, 0.6366564, -0.241605 };
-	LDBLE Tb = tk_x / 647.096, denom = H[0], mu0;
+	LDBLE Tb = (tc_x + 273.15) / 647.096, denom = H[0], mu0;
 	int i, j, i1;
 	for (i = 1; i < 4; i++)
 		denom += H[i] / pow(Tb, i);
@@ -5964,124 +6012,216 @@ viscosity(void)
 	both weighted by the equivalent concentration.
 	*/
 	LDBLE D1, D2, z1, z2, m_plus, m_min, eq_plus, eq_min, eq_dw_plus, eq_dw_min, t1, t2, t3, fan = 1;
-	LDBLE A, psi, Bc = 0, Dc = 0, Dw = 0.0, l_z, f_z, lm, V_an, m_an, V_Cl, tc;
+	LDBLE A, psi, Bc = 0, Dc = 0, Dw = 0.0, l_z, f_z, lm, V_an, m_an, V_Cl, tc, l_moles, l_water, l_mu_x, dw_t_visc;
 
 	m_plus = m_min = eq_plus = eq_min = eq_dw_plus = eq_dw_min = V_an = m_an = V_Cl = 0;
 
 	tc = (tc_x > 200) ? 200 : tc_x;
-
-	for (i = 0; i < (int)this->s_x.size(); i++)
+	l_water = mass_water_aq_x;
+	l_mu_x = mu_x;
+	
+	
+	int i1_last;
+	if (surf_ptr == NULL)
+		i1_last = 1;
+	else
 	{
-		if (s_x[i]->type != AQ && s_x[i]->type > HPLUS)
-			continue;
-		if ((lm = s_x[i]->lm) < -9)
-			continue;
-		if (s_x[i]->Jones_Dole[0] || s_x[i]->Jones_Dole[1] || s_x[i]->Jones_Dole[3])
+		i1_last = (int)surf_ptr->Get_surface_charges().size();
+		if (i1_last > 1)
+			i1_last += 1;
+	}
+	std::map <LDBLE, LDBLE> z_g_map;
+	cxxSurfaceCharge s_charge_p;
+	LDBLE ratio_surf_aq = mass_water_surfaces_x / mass_water_aq_x;
+	for (i1 = 0; i1 < i1_last; i1++)
+	{
+		Bc = Dc = Dw = m_plus = m_min = eq_plus = eq_min = eq_dw_plus = eq_dw_min = V_an = m_an = 0;
+		if (surf_ptr)
 		{
-			s_x[i]->dw_t_visc = 0;
-			t1 = s_x[i]->moles / mass_water_aq_x;
-			l_z = fabs(s_x[i]->z);
-			if (l_z)
-				f_z = (l_z * l_z + l_z) / 2;
+			z_g_map.clear();
+			if (i1_last == 1 || i1 < i1_last - 1)
+			{
+				s_charge_p = surf_ptr->Get_surface_charges()[i1];
+				l_water = s_charge_p.Get_mass_water();
+				z_g_map.insert(s_charge_p.Get_z_gMCD_map().begin(), s_charge_p.Get_z_gMCD_map().end());
+				for (auto& x : z_g_map)
+					x.second *= ratio_surf_aq;
+			}
 			else
-				f_z = mu_x / t1;
-			//if data at tc's other than 25 are scarce, put the values found for 25 C in [7] and [8], optimize [1], [2], and [4]...
-			if (s_x[i]->Jones_Dole[7] || s_x[i]->Jones_Dole[8])
 			{
-				s_x[i]->Jones_Dole[0] = s_x[i]->Jones_Dole[7] -
-					s_x[i]->Jones_Dole[1] * exp(-s_x[i]->Jones_Dole[2] * 25.0);
-				s_x[i]->Jones_Dole[3] =
-					s_x[i]->Jones_Dole[8] / exp(-s_x[i]->Jones_Dole[4] * 25.0);
+				s_charge_p = surf_ptr->Get_surface_charges()[0];
+				z_g_map.insert(s_charge_p.Get_z_gMCD_map().begin(), s_charge_p.Get_z_gMCD_map().end());
+				for (i = 1; i < i1_last - 1; i++)
+				{
+					s_charge_p = surf_ptr->Get_surface_charges()[i];
+					for (auto& x : z_g_map)
+						x.second += s_charge_p.Get_z_gMCD_map()[x.first];
+				}
+				for (auto& x : z_g_map)
+					x.second *= ratio_surf_aq;
+				l_water = mass_water_surfaces_x;
 			}
-			// find B * m and D * m * mu^d3
-			s_x[i]->dw_t_visc = (s_x[i]->Jones_Dole[0] +
-				s_x[i]->Jones_Dole[1] * exp(-s_x[i]->Jones_Dole[2] * tc)) * t1;
-			Bc += s_x[i]->dw_t_visc;
-			// define f_I from the exponent of the D * m^d3 term...
-			if (s_x[i]->Jones_Dole[5] >= 1)
-				t2 = mu_x / 3 / s_x[i]->Jones_Dole[5];
-			else if (s_x[i]->Jones_Dole[5] > 0.4)
-				t2 = -0.8 / s_x[i]->Jones_Dole[5];
-			else
-				t2 = -1;
-			t3 = (s_x[i]->Jones_Dole[3] * exp(-s_x[i]->Jones_Dole[4] * tc)) *
-				t1 * (pow(mu_x, s_x[i]->Jones_Dole[5])*(1 + t2) + pow(t1 * f_z, s_x[i]->Jones_Dole[5])) / (2 + t2);
-			s_x[i]->dw_t_visc += t3;
-			Dc += t3;
-			//output_msg(sformatf("\t%s\t%e\t%e\t%e\n", s_x[i]->name, t1, Bc, Dc ));
+			l_mu_x = eq_plus = eq_min = 0;
+			for (i = 0; i < (int)this->s_x.size(); i++)
+			{
+				if (s_x[i]->type != AQ && s_x[i]->type > HPLUS)
+					continue;
+				if (s_x[i]->lm < -9 || s_x[i] == 0)
+					continue;
+				l_moles = s_x[i]->moles * s_x[i]->z * z_g_map.find(s_x[i]->z)->second;
+				if (s_x[i]->z < 0)
+					eq_min += l_moles;
+				else
+					eq_plus += l_moles;
+				l_mu_x += l_moles * s_x[i]->z;
+			}
+			l_mu_x += fabs(eq_plus + eq_min);
+			l_mu_x /= (2 * l_water);
+			eq_plus = eq_min = 0;
 		}
-		// parms for A...
-		if ((l_z = s_x[i]->z) == 0)
-			continue;
-		Dw = s_x[i]->dw;
-		if (Dw)
+
+		for (i = 0; i < (int)this->s_x.size(); i++)
 		{
-			Dw *= (0.89 / viscos_0 * tk_x / 298.15);
-			if (s_x[i]->dw_t)
-				Dw *= exp(s_x[i]->dw_t / tk_x - s_x[i]->dw_t / 298.15);
-		}
-		if (l_z < 0)
-		{
-			if (!strcmp(s_x[i]->name, "Cl-"))
-				// volumina for f_an...
+			if (s_x[i]->type != AQ && s_x[i]->type > HPLUS)
+				continue;
+			if ((lm = s_x[i]->lm) < -9)
+				continue;
+			l_moles = s_x[i]->moles;
+			if (surf_ptr != NULL)
 			{
-				V_Cl = s_x[i]->logk[vm_tc];
-				V_an += V_Cl * s_x[i]->moles;
-				m_an += s_x[i]->moles;
+				l_moles *= z_g_map.find(s_x[i]->z)->second;
 			}
-			else// if (s_x[i]->Jones_Dole[6])
+			if (s_x[i]->Jones_Dole[0] || s_x[i]->Jones_Dole[1] || s_x[i]->Jones_Dole[3])
 			{
-				V_an += s_x[i]->logk[vm_tc] * s_x[i]->Jones_Dole[6] * s_x[i]->moles;
-				m_an += s_x[i]->moles;
+				dw_t_visc = 0;
+				t1 = l_moles / l_water;
+				l_z = fabs(s_x[i]->z);
+				if (l_z)
+					f_z = (l_z * l_z + l_z) / 2;
+				else
+					f_z = l_mu_x / t1;
+				//if data at tc's other than 25 are scarce, put the values found for 25 C in [7] and [8], optimize [1], [2], and [4]...
+				if (s_x[i]->Jones_Dole[7] || s_x[i]->Jones_Dole[8])
+				{
+					s_x[i]->Jones_Dole[0] = s_x[i]->Jones_Dole[7] -
+						s_x[i]->Jones_Dole[1] * exp(-s_x[i]->Jones_Dole[2] * 25.0);
+					s_x[i]->Jones_Dole[3] =
+						s_x[i]->Jones_Dole[8] / exp(-s_x[i]->Jones_Dole[4] * 25.0);
+				}
+				// find B * m and D * m * mu^d3
+				dw_t_visc = (s_x[i]->Jones_Dole[0] +
+					s_x[i]->Jones_Dole[1] * exp(-s_x[i]->Jones_Dole[2] * tc)) * t1;
+				Bc += dw_t_visc;
+				// define f_I from the exponent of the D * m^d3 term...
+				if (s_x[i]->Jones_Dole[5] >= 1)
+					t2 = l_mu_x / 3 / s_x[i]->Jones_Dole[5];
+				else if (s_x[i]->Jones_Dole[5] > 0.4)
+					t2 = -0.8 / s_x[i]->Jones_Dole[5];
+				else
+					t2 = -1;
+				t3 = (s_x[i]->Jones_Dole[3] * exp(-s_x[i]->Jones_Dole[4] * tc)) *
+					t1 * (pow(l_mu_x, s_x[i]->Jones_Dole[5])*(1 + t2) + pow(t1 * f_z, s_x[i]->Jones_Dole[5])) / (2 + t2);
+				if (t3 < -1e-5) // add this check
+					t3 = 0;
+				Dc += t3;
+				if (!surf_ptr) s_x[i]->dw_t_visc = dw_t_visc + t3;
+				//output_msg(sformatf("\t%s\t%e\t%e\t%e\n", s_x[i]->name, t1, Bc, Dc ));
 			}
+			// parms for A...
+			if ((l_z = s_x[i]->z) == 0)
+				continue;
+			Dw = s_x[i]->dw;
 			if (Dw)
 			{
-				// anions for A...
-				m_min += s_x[i]->moles;
-				t1 = s_x[i]->moles * l_z;
-				eq_min -= t1;
-				eq_dw_min -= t1 / Dw;
+				Dw *= (0.89 / viscos_0 * tk_x / 298.15);
+				if (s_x[i]->dw_t)
+					Dw *= exp(s_x[i]->dw_t / tk_x - s_x[i]->dw_t / 298.15);
+			}
+			if (l_z < 0)
+			{
+				if (!strcmp(s_x[i]->name, "Cl-"))
+					// volumina for f_an...
+				{
+					V_Cl = s_x[i]->logk[vm_tc];
+					V_an += V_Cl * l_moles;
+					m_an += l_moles;
+				}
+				else// if (s_x[i]->Jones_Dole[6])
+				{
+					V_an += s_x[i]->logk[vm_tc] * s_x[i]->Jones_Dole[6] * l_moles;
+					m_an += l_moles;
+				}
+				if (Dw)
+				{
+					// anions for A...
+					m_min += l_moles;
+					t1 = l_moles * l_z;
+					eq_min -= t1;
+					eq_dw_min -= t1 / Dw;
+				}
+			}
+			else if (Dw)
+			{
+				// cations for A...
+				m_plus += l_moles;
+				t1 = l_moles * l_z;
+				eq_plus += t1;
+				eq_dw_plus += t1 / Dw;
 			}
 		}
-		else if (Dw)
+		if (m_plus && m_min && eq_dw_plus && eq_dw_min)
 		{
-			// cations for A...
-			m_plus += s_x[i]->moles;
-			t1 = s_x[i]->moles * l_z;
-			eq_plus += t1;
-			eq_dw_plus += t1 / Dw;
-		}
-	}
-	if (m_plus && m_min && eq_dw_plus && eq_dw_min)
-	{
-		z1 = eq_plus / m_plus;     z2 = eq_min / m_min;
-		D1 = eq_plus / eq_dw_plus; D2 = eq_min / eq_dw_min;
+			z1 = eq_plus / m_plus;     z2 = eq_min / m_min;
+			D1 = eq_plus / eq_dw_plus; D2 = eq_min / eq_dw_min;
 
-		t1 = (D1 - D2) / (sqrt(D1 * z1 + D2 * z2) + sqrt((D1 + D2) * (z1 + z2)));
-		psi = (D1 * z2 + D2 * z1) / 4.0 - z1 * z2 * t1 * t1;
-		// Here A is A * viscos_0, avoids multiplication later on...
-		A = 4.3787e-14 * pow(tk_x, 1.5) / (sqrt(eps_r * (z1 + z2) / ((z1 > z2) ? z1 : z2)) * (D1 * D2)) * psi;
-	}
-	else
-		A = 0;
-	viscos = viscos_0 + A * sqrt((eq_plus + eq_min) / 2 / mass_water_aq_x);
-	if (m_an)
-		V_an /= m_an;
-	if (!V_Cl)
-		V_Cl = calc_vm_Cl();
-	if (V_an)
-		fan = 2 - V_an / V_Cl;
-	//else
-	//	fan = 1;
-	viscos += viscos_0 * fan * (Bc + Dc);
-	if (viscos < 0)
-	{
-		viscos = viscos_0;
-		warning_msg("viscosity < 0, reset to viscosity of pure water");
-	}
-	for (i = 0; i < (int)this->s_x.size(); i++)
-	{
-		s_x[i]->dw_t_visc /= (Bc + Dc);
+			t1 = (D1 - D2) / (sqrt(D1 * z1 + D2 * z2) + sqrt((D1 + D2) * (z1 + z2)));
+			psi = (D1 * z2 + D2 * z1) / 4.0 - z1 * z2 * t1 * t1;
+			// Here A is A * viscos_0, avoids multiplication later on...
+			A = 4.3787e-14 * pow(tk_x, 1.5) / (sqrt(eps_r * (z1 + z2) / ((z1 > z2) ? z1 : z2)) * (D1 * D2)) * psi;
+		}
+		else
+			A = 0;
+		viscos = viscos_0 + A * sqrt((eq_plus + eq_min) / 2 / l_water);
+		if (m_an)
+			V_an /= m_an;
+		if (!V_Cl)
+			V_Cl = calc_vm_Cl();
+		if (V_an)
+			fan = 2 - V_an / V_Cl;
+		//else
+		//	fan = 1;
+		if (Dc < 0) 
+			Dc = 0; // provisional...
+		viscos += viscos_0 * fan * (Bc + Dc);
+		if (viscos < 0)
+		{
+			viscos = viscos_0;
+			warning_msg("viscosity < 0, reset to viscosity of pure water");
+		}
+		if (!surf_ptr)
+		{
+			for (i = 0; i < (int)this->s_x.size(); i++)
+			{
+				if (s_x[i]->type != AQ && s_x[i]->type > HPLUS)
+					continue;
+				if ((lm = s_x[i]->lm) < -9)
+					continue;
+				if (s_x[i]->Jones_Dole[0] || s_x[i]->Jones_Dole[1] || s_x[i]->Jones_Dole[3])
+					s_x[i]->dw_t_visc /= (Bc + Dc);
+			}
+		}
+		else //if (surf_ptr->Get_calc_viscosity())
+		{
+			if (i1_last == 1)
+			{
+				surf_ptr->Get_surface_charges()[i1].Set_DDL_viscosity(viscos);
+				surf_ptr->Set_DDL_viscosity(viscos);
+			}
+			else if (i1 < i1_last - 1)
+				surf_ptr->Get_surface_charges()[i1].Set_DDL_viscosity(viscos);
+			else if (i1 == i1_last - 1)
+				surf_ptr->Set_DDL_viscosity(viscos);
+		}
 	}
 	return viscos;
 }

From 49d82d37607fa4814aa4f13df0960ffd36e8fdcf Mon Sep 17 00:00:00 2001
From: David Parkhurst <dlparkhurst@gmail.com>
Date: Tue, 16 Apr 2024 22:08:12 -0600
Subject: [PATCH 139/384] fix for new Valgrind problem. Added a newer CEMDATA
 database for the database collection.

---
 .../CEMDATA18-31-03-2022-phaseVol.dat         | 1394 +++++++++++++++++
 1 file changed, 1394 insertions(+)
 create mode 100644 OtherDatabases/CEMDATA18-31-03-2022-phaseVol.dat

diff --git a/OtherDatabases/CEMDATA18-31-03-2022-phaseVol.dat b/OtherDatabases/CEMDATA18-31-03-2022-phaseVol.dat
new file mode 100644
index 00000000..14c26011
--- /dev/null
+++ b/OtherDatabases/CEMDATA18-31-03-2022-phaseVol.dat
@@ -0,0 +1,1394 @@
+# Cemdata18: A chemical thermodynamic database for hydrated Portland cements and alkali-activated materials
+# Authors: Barbara Lothenbach, Dmitrii Kulik, Thomas Matschei, Magdalena Balonis, Luis Baquerizo, Belay Dilnesa, George Dan Miron, Rupert J. Myers
+# Published in Cement and Concrete Research, 2018, in press
+#
+# Based on CEMDATA18 version 01 (09.10.2017) and PSI/Nagra 12/07 GEM format
+# 
+# Exported to PHREEQC format using ThermoMatch (https://bitbucket.org/gems4/thermomatch) reactions generator and export modules 
+#
+# Temperature dependence described by three-term analytical model
+# Valid range : 0 - 100°C 
+#
+#
+# Phreeqc version date: 08.05.2018
+# update 03.12.2018 - added missing phases: zeoliteP_Ca, chabazite, M075SH, M15SH, zeoliteX, natrolite, zeoliteY
+# update 08.01.2019 - corrected INFCNA formula and reaction; 23.09.2019 fixed logK to 17.4787
+# update 16.01.2019 - fixed a3 parameter from the logK analytical function (wrong converted from A[3]*ln(T) GEMS to 
+# phreeqc A[3]*log10(T); for phases aded in update update 03.12.2018)
+# update 31.03.2022 - added missing C4FeCl2H10 (Fe Friedel's salt ideal composition) and reactions for Fe(OH)3(am) and Fe(OH)3(mic) with original source
+# Hummel et al. (2002) Nagra/PSI Chemical Thermodynamic Data Base 01/01. Nagra Technical Report NTB 02-16
+#
+# for questions contact: Barbara Lothenbach (barbara.lothenbach@empa.ch); G. Dan Miron (dan.miron@psi.ch)
+
+SOLUTION_MASTER_SPECIES 
+
+
+#
+#  elemen     species	alk   gfw_formula element_gfw atomic number
+#
+
+
+Al		AlO2-	0.0	AlO2	26.981541	# 13 	
+C		CO3-2	0.0	CO3	12.0108		# 6
+# C(0)		SCN-	0.0	SCN			#
+# C(-1)		HCN	0.0	HCN			#
+C(+4)           CO3-2   2.0     CO3                     #    
+C(-4)           CH4     0.0     CH4                     #
+Alkalinity      CO3-2   1.0	Ca0.5(CO3)0.5	50.05   #	
+Ca		Ca+2	0.0	Ca	40.077999	# 20	
+Cl		Cl-	0.0	Cl	35.452999	# 17
+Cl(-1)		Cl-	0.0	Cl			#
+Cl(7)           ClO4-	0.0     ClO4		        #
+Fe		FeO2-	0.0	FeO2	55.845001	# 26
+# Fe(2)		FeS	0.0	FeS			#
+Fe(3)		FeO2-	0.0	FeO2			#	
+H		H+	0.0	H	1.00795		# 1
+H(0)		H2	0.0	H2			#    
+H(1)		H+	-1.0	H			#    	
+K		K+	0.0	K	39.098301	# 19	
+Mg		Mg+2	0.0	Mg	24.305		# 12
+N               NO3-    0.0     NO3     14.0067		# 7
+N(-3)           NH4+    0.0     NH4       		#
+N(0)		N2	0.0	N2			#
+# N(-1)         HCN	0.0	HCN			#
+N(+5)           NO3-    0.0     NO3    			#	
+Na		Na+	0.0	Na	22.989799	# 11	
+O		H2O 	0.0	O2	15.9994		# 8
+O(0)            O2      0.0     O2                 	#        
+O(-2)           H2O     0.0     H2O                 	#	
+S		SO4-2	0.0	S	32.067001	# 16
+S(-2)           HS-     1.0     HS                	#
+# S(0)		S	0.0	S			#
+S(2)            S2O3-2  0.0     S2O3               	#
+S(4)            SO3-2   0.0     SO3                	#
+S(6)            SO4-2   0.0     SO4                	#	
+Si		SiO2	0.0	SiO2	28.085501	# 14	
+Sr		Sr+2	0.0	Sr	87.620003	# 38
+E		e-	0	0.0	0		#	
+
+
+SOLUTION_SPECIES 
+
+# PMATCH MASTER SPECIES 
+
+
+AlO2-	=	AlO2-
+	-gamma 	4  0.064
+	-log_k 	0.0
+
+Ca+2	=	Ca+2
+	-gamma 	4.86  0.15
+	-log_k 	0.0
+
+Cl-	=	Cl-
+	-gamma 	3.71  0.01
+	-log_k 	0.0
+
+CO3-2	=	CO3-2
+	-gamma 	5.4  0.064
+	-log_k 	0.0
+
+e-	=	e-
+	-gamma 	9  0.064
+	-log_k 	0.0
+
+FeO2-	=	FeO2-
+	-gamma 	4  0.064
+	-log_k 	0.0
+
+H2O	=	H2O
+	-gamma	0.0  0
+	-log_k 	0.0
+
+H+	=	H+
+	-gamma 	9  0.064
+	-log_k 	0.0
+
+K+	=	K+
+	-gamma 	3.71  0.01
+	-log_k 	0.0
+
+Mg+2	=	Mg+2
+	-gamma 	5.46  0.22
+	-log_k 	0.0
+
+Na+	=	Na+
+	-gamma 	4.32  0.06
+	-log_k 	0.0
+
+NO3-	=	NO3-
+	-gamma 	3  0
+	-log_k 	0.0
+
+SiO2	=	SiO2
+	-gamma	0.0  0
+	-log_k 	0.0
+
+SO4-2	=	SO4-2
+	-gamma 	5.31  -0.07
+	-log_k 	0.0
+
+Sr+2	=	Sr+2
+	-gamma 	5.48  0.11
+	-log_k 	0.0
+
+# PMATCH SECONDARY MASTER SPECIES 
+
+
+H+ + FeO2- = FeO2H
+	-analytical_expression	29.546087 0 737.003635 -9.286176 0 0 0
+	-gamma	0.0 0
+	-log_K	9.039877
+
+H2O + SiO2 = SiO3-2 + 2H+
+	-analytical_expression	-10.000668 0 -3917.496558 0 0 0 0
+	-gamma	4 0.064
+	-log_K	-23.139999
+
+H2O + SiO2 = HSiO3- + H+
+	-analytical_expression	67.706653 0 -4741.842127 -24.899348 0 0 0
+	-gamma	4 0.064
+	-log_K	-9.810017
+
+Mg+2 + H2O = Mg(OH)+ + H+
+	-analytical_expression	-27.037806 0 -2051.344448 9.084125 0 0 0
+	-gamma	4 0.064
+	-log_K	-11.44
+
+Mg+2 + H2O + SiO2 = Mg(HSiO3)+ + H+
+	-analytical_expression	-24.956609 0 -403.475592 7.274665 0 0 0
+	-gamma	4 0.064
+	-log_K	-8.31003
+
+NO3- + 8e- + 9H+ = NH3 + 3H2O
+	-analytical_expression	-107.400094 0 42212.00396 30.601079 0 0 0
+	-gamma	0.0 0
+	-log_K	109.900031
+
+Na+ + H2O = NaOH + H+
+	-analytical_expression	40.022689 0 -4902.375428 -15.260091 0 0 0
+	-gamma	0.0 0
+	-log_K	-14.179994
+
+H2O + K+ = KOH + H+
+	-analytical_expression	55.772715 0 -5964.687625 -20.298401 0 0 0
+	-gamma	0.0 0
+	-log_K	-14.45995
+
+H2O = OH- + H+
+	-analytical_expression	69.848379 0 -6215.240028 -25.461346 0 0 0
+	-gamma	10.65 0.064
+	-log_K	-14.000072
+
+CO3-2 + NO3- + SO4-2 + 16e- + 20H+ = SCN-  + 10H2O
+	-analytical_expression	-403.337321 0 68953.389243 132.954532 0 0 0
+	-gamma	4 0.064
+	-log_K	156.933672
+
+CO3-2 + NO3- + 10e- + 13H+ = HCN + 6H2O
+	-analytical_expression	-242.754542 0 48438.203406 79.874649 0 0 0
+	-gamma	0.0 0
+	-log_K	117.350397
+
+CO3-2 + Sr+2 = Sr(CO3)
+	-analytical_expression	-62.653523 0 2074.553325 23.642085 0 0 0
+	-gamma	0.0 0
+	-log_K	2.805165
+
+CO3-2 + Sr+2 + H+ = SrHCO3+
+	-analytical_expression	-179.980045 0 9094.004136 65.062273 0 0 0
+	-gamma	4 0.064
+	-log_K	11.51358
+
+e- + 4H+ + FeO2- = Fe+2 + 2H2O
+	-analytical_expression	-122.476876 0 16777.048756 40.747293 0 0 0
+	-gamma	5.08 0.16
+	-log_K	34.619927
+
+e- + 3H+ + FeO2- = FeOH+ + H2O
+	-analytical_expression	-129.83045 0 14350.241615 43.169306 0 0 0
+	-gamma	4 0.064
+	-log_K	25.119997
+
+NO3- + 8e- + 10H+ = NH4+ + 3H2O
+	-analytical_expression	-103.801782 0 44761.476983 29.424107 0 0 0
+	-gamma	2.5 0.064
+	-log_K	119.136999
+
+SO4-2 + 2e- + 2H+ = SO3-2 + H2O
+	-analytical_expression	-16.749207 0 1175.143358 3.803176 0 0 0
+	-gamma	4.5 0
+	-log_K	-3.396962
+
+SO4-2 + Mg+2 = Mg(SO4)
+	-analytical_expression	-65.503097 0 2716.841523 23.747178 0 0 0
+	-gamma	0.0 0
+	-log_K	2.36999
+
+SO4-2 + K+ = KSO4-
+	-analytical_expression	-72.976676 0 3150.048361 25.565951 0 0 0
+	-gamma	4 0.064
+	-log_K	0.850029
+
+SO4-2 + H+ = HSO4-
+	-analytical_expression	-95.450023 0 3428.229466 34.730939 0 0 0
+	-gamma	4 0.064
+	-log_K	1.987722
+
+SO4-2 + Na+ = Na(SO4)-
+	-analytical_expression	-67.94723 0 2908.645146 23.800045 0 0 0
+	-gamma	4 0.064
+	-log_K	0.700065
+
+SO4-2 + Sr+2 = Sr(SO4)
+	-analytical_expression	-65.057619 0 2594.980137 23.699973 0 0 0
+	-gamma	0.0 0
+	-log_K	2.289927
+
+Sr+2 + H2O + SiO2 = SrSiO3 + 2H+
+	-analytical_expression	-0.03398 0 -5596.700024 0.0146 0 0 0
+	-gamma	0.0 0
+	-log_K	-18.770009
+
+Sr+2 + H2O = Sr(OH)+ + H+
+	-analytical_expression	24.083524 0 -5334.855026 -7.872656 0 0 0
+	-gamma	4 0.064
+	-log_K	-13.290021
+
+SO4-2 + e- + 5H+ + FeO2- = FeHSO4+ + 2H2O
+	-analytical_expression	-340.160684 0 26093.962654 117.331514 0 0 0
+	-gamma	4 0.064
+	-log_K	37.687879
+
+SO4-2 + e- + 4H+ + FeO2- = Fe(SO4) + 2H2O
+	-analytical_expression	-187.703581 0 19421.940132 64.431753 0 0 0
+	-gamma	0.0 0
+	-log_K	36.869911
+
+SO4-2 + 4H+ + FeO2- = Fe(SO4)+ + 2H2O
+	-analytical_expression	-179.460087 0 16269.573383 60.834841 0 0 0
+	-gamma	4 0.064
+	-log_K	25.639965
+
+SO4-2 + 2e- + 3H+ = HSO3- + H2O
+	-analytical_expression	-104.341666 0 4987.683177 36.952237 0 0 0
+	-gamma	4 0.064
+	-log_K	3.823027
+
+SO4-2 + 5H+ + FeO2- = FeHSO4+2 + 2H2O
+	-analytical_expression	-386.282594 0 27250.332754 129.707435 0 0 0
+	-gamma	4 0.064
+	-log_K	26.067958
+
+SO4-2 + 8e- + 9H+ = HS- + 4H2O
+	-analytical_expression	-135.448856 0 18639.971235 43.088749 0 0 0
+	-gamma	3.5 0.064
+	-log_K	33.690011
+
+SO4-2 + AlO2- + 4H+ = Al(SO4)+ + 2H2O
+	-analytical_expression	-92.70801 0 12391.461203 31.492469 0 0 0
+	-gamma	4 0.064
+	-log_K	26.779235
+
+SO4-2 + 8e- + 10H+ = H2S + 4H2O
+	-analytical_expression	-227.994702 0 24084.360505 75.934677 0 0 0
+	-gamma	0 0
+	-log_K	40.679974
+
+CO3-2 + Na+ + H+ = NaHCO3
+	-analytical_expression	-150.324123 0 7758.548881 54.307766 0 0 0
+	-gamma	0.0 0
+	-log_K	10.078938
+
+CO3-2 + Na+ = NaCO3-
+	-analytical_expression	-72.698173 0 4313.391269 24.046388 0 0 0
+	-gamma	4 0.064
+	-log_K	1.269963
+
+4H+ + FeO2- = Fe+3 + 2H2O
+	-analytical_expression	-117.578761 0 14084.096983 37.156205 0 0 0
+	-gamma	9 0
+	-log_K	21.599876
+
+3H+ + FeO2- = Fe(OH)+2 + H2O
+	-analytical_expression	-100.979091 0 11351.458414 33.266688 0 0 0
+	-gamma	4 0.064
+	-log_K	19.409983
+
+3Cl- + 4H+ + FeO2- = FeCl3 + 2H2O
+	-analytical_expression	-403.034321 0 27439.514698 134.865165 0 0 0
+	-gamma	0.0 0
+	-log_K	22.729861
+
+AlO2- + 2H+ = AlO+ + H2O
+	-analytical_expression	-0.423917 0 3851.729324 -0.084762 0 0 0
+	-gamma	4 0.064
+	-log_K	12.285123
+
+AlO2- + 3H+ = Al(OH)+2 + H2O
+	-analytical_expression	-67.530882 0 9473.0536 21.693818 0 0 0
+	-gamma	4 0.064
+	-log_K	17.921907
+
+AlO2- + H2O + SiO2 = AlSiO5-3 + 2H+
+	-analytical_expression	-10.000641 0 -3759.481479 0 0 0 0
+	-gamma	4 0.064
+	-log_K	-22.609995
+
+AlO2- + 3H+ + SiO2 = AlHSiO3+2 + H2O
+	-analytical_expression	49.32925 0 3459.291193 -16.35201 0 0 0 
+	-gamma	4 0.064 
+	-log_K	20.469103
+
+AlO2- + 4H+ = Al+3 + 2H2O
+	-analytical_expression	-32.960146 0 10342.694854 8.547302 0 0 0
+	-gamma	6.65 0.19
+	-log_K	22.879124
+
+2SO4-2 + AlO2- + 4H+ = Al(SO4)2- + 2H2O
+	-analytical_expression	-162.337197 0 15848.175089 55.754663 0 0 0
+	-gamma	4 0.064
+	-log_K	28.77922
+
+2SO4-2 + 8e- + 10H+ = S2O3-2 + 5H2O
+	-analytical_expression	-201.732708 0 22219.585517 66.771654 0 0 0
+	-gamma	4 0.064
+	-log_K	38.014086
+
+2H2O = O2 + 4e- + 4H+
+	-analytical_expression	-37.318475 0 -27028.699677 16.968388 0 0 0
+	-gamma	0.0 0
+	-log_K	-85.986052
+
+2e- + 2H+ = H2
+	-analytical_expression	-52.093194 0 2359.24879 16.599428 0 0 0
+	-gamma	0.0 0
+	-log_K	-3.105969
+
+2H2O + 4SiO2 = Si4O10-4 + 4H+
+	-analytical_expression	-0.000122 0 -10822.837161 0 0 0 0
+	-gamma	4 0.064
+	-log_K	-36.299995
+
+2H+ + FeO2- = FeO+ + H2O
+	-analytical_expression	-39.343808 0 6777.47262 13.151347 0 0 0
+	-gamma	4 0.064
+	-log_K	15.929981
+
+2FeO2- + 6H+ = Fe2(OH)2+4 + 2H2O
+	-analytical_expression	-228.211639 0 25217.742482 74.31241 0 0 0 
+	-gamma	4 0.064 
+	-log_K	40.249753 
+
+FeO2- + 3H+ + SiO2 = FeHSiO3+2 + H2O
+	-analytical_expression	-40.172013 0 9342.250604 12.256824 0 0 0 
+	-gamma	4 0.064 
+	-log_K	21.489856 
+
+3FeO2- + 8H+ = Fe3(OH)4+5 + 2H2O
+	-analytical_expression	-348.553863 0 39126.962643 111.468617 0 0 0 
+	-gamma	4 0.064 
+	-log_K	58.499629 
+
+2SO4-2 + 4H+ + FeO2- = Fe(SO4)2- + 2H2O
+	-analytical_expression	-249.059673 0 19527.889672 85.087253 0 0 0
+	-gamma	4 0.064
+	-log_K	26.980004
+
+SO4-2 + 8e- + 8H+ = S-2 + 4H2O
+	-analytical_expression	-154.448832 0 18639.971266 43.088749 0 0 0 
+	-gamma	4 0.064 
+	-log_K	14.690011
+
+2NO3- + 10e- + 12H+ = N2 + 6H2O
+	-analytical_expression	-258.961738 0 79047.238923 81.272772 0 0 0
+	-gamma	0.0 0
+	-log_K	207.26792
+
+AlO2- + H+ = AlO2H
+	-analytical_expression	58.704239 0 -1368.552981 -19.263945 0 0 0
+	-gamma	0.0 0
+	-log_K	6.446694
+
+Ca+2 + H2O = Ca(OH)+ + H+
+	-analytical_expression	14.192136 0 -4635.53095 -4.617086 0 0 0
+	-gamma	4 0.064.064
+	-log_K	-12.780039
+
+CO3-2 + e- + 4H+ + FeO2- = FeCO3 + 2H2O
+	-analytical_expression	-186.917805 0 19661.212978 64.650733 0 0 0
+	-gamma	0.0 0
+	-log_K	38.999888
+
+CO3-2 + Ca+2 + H+ = Ca(HCO3)+
+	-analytical_expression	-184.735846 0 9335.338708 66.625146 0 0 0
+	-gamma	4 0.064
+	-log_K	11.434569
+
+CO3-2 + Ca+2 = CaCO3
+	-analytical_expression	-62.597364 0 2198.635138 23.620516 0 0 0
+	-gamma	0.0 0
+	-log_K	3.224223
+
+CO3-2 + e- + 5H+ + FeO2- = FeHCO3+ + 2H2O
+	-analytical_expression	-308.32264 0 26778.821505 107.279171 0 0 0
+	-gamma	4 0.064
+	-log_K	46.948848
+
+CO3-2 + H+ = HCO3-
+	-analytical_expression	-81.274179 0 4730.952703 30.607236 0 0 0
+	-gamma	5.4 0
+	-log_K	10.328936
+
+CO3-2 + Mg+2 + H+ = Mg(HCO3)+
+	-analytical_expression	-188.634028 0 9470.015117 68.00288 0 0 0
+	-gamma	4 0.064
+	-log_K	11.397078
+
+CO3-2 + Mg+2 = Mg(CO3)
+	-analytical_expression	-63.463292 0 2552.360636 23.392206 0 0 0
+	-gamma	0 0
+	-log_K	2.979656
+
+CO3-2 + 8e- + 10H+ = CH4 + 3H2O
+	-analytical_expression	-246.104883 0 24658.587079 81.464185 0 0 0
+	-gamma	0 0
+	-log_K	38.17789
+
+CO3-2 + 2H+ = CO2 + H2O
+	-analytical_expression	-200.217775 0 10740.0203 73.098171 0 0 0
+	-gamma	0.0 0
+	-log_K	16.681026
+
+Ca+2 + H2O + SiO2 = CaSiO3 + 2H+
+	-analytical_expression	-10.000639 0 -2546.007503 0 0 0 0
+	-gamma	0 0
+	-log_K	-18.54
+
+Ca+2 + H2O + SiO2 = Ca(HSiO3)+ + H+
+	-analytical_expression	-20.400451 0 -822.7361 5.880359 0 0 0
+	-gamma	4 0.064
+	-log_K	-8.609958
+
+Ca+2 + SO4-2 = CaSO4
+	-analytical_expression	-64.25357 0 2770.028075 23.141785 0 0 0
+	-gamma	0.0 0
+	-log_K	2.300088
+
+Mg+2 + H2O + SiO2 = MgSiO3 + 2H+
+	-analytical_expression	124.447476 0 -10098.720791 -43.652583 0 0 0 
+	-gamma	0 0 
+	-log_K	-17.440008 
+
+Cl- + 4H2O = ClO4- + 8e- + 8H+
+	-analytical_expression	49.886974 0 -63068.038263 -10.53711 0 0 0
+	-gamma	3 0
+	-log_K	-187.715268
+
+Cl- + e- + 4H+ + FeO2- = FeCl+ + 2H2O
+	-analytical_expression	-206.567427 0 20469.070501 69.783235 0 0 0
+	-gamma	4 0.064
+	-log_K	34.759905
+
+Cl- + 4H+ + FeO2- = FeCl+2 + 2H2O
+	-analytical_expression	-190.269722 0 17206.948818 62.898167 0 0 0
+	-gamma	4 0.064
+	-log_K	23.079893
+
+2Cl- + 4H+ + FeO2- = FeCl2+ + 2H2O
+	-analytical_expression	-333.532333 0 23878.594387 112.01482 0 0 0
+	-gamma	4 0.064
+	-log_K	23.729853
+
+
+
+PHASES 
+
+
+CH4(g)
+	CH4 + 3H2O = CO3-2 + 8e- + 10H+
+	-Vm	24789.71191
+	-analytical_expression	156.470612 0 -20218.503151 -52.416322 0 0 0
+	-log_K	-41.034386
+
+CO2(g)
+	CO2 + H2O = CO3-2 + 2H+
+	-Vm	24789.71191
+	-analytical_expression	123.151237 0 -6471.092769 -48.330215 0 0 0
+	-log_K	-18.14878
+
+H2(g)
+	H2 = 2e- + 2H+
+	-Vm	24789.71191
+	-analytical_expression	-0.006568 0 0.285413 0.002204 0 0 0
+	-log_K	0
+
+H2O(g)
+	H2O = H2O
+	-Vm	24789.71191
+	-analytical_expression	-18.473651 0 2820.718831 4.244215 0 0 0
+	-log_K	1.489127
+
+H2S(g)
+	H2S + 4H2O = SO4-2 + 8e- + 10H+
+	-Vm	24789.71191
+	-analytical_expression	173.087205 0 -20865.981223 -58.499322 0 0 0
+	-log_K	-41.699938
+
+N2(g)
+	N2 + 6H2O = 2NO3- + 10e- + 12H+
+	-Vm	24789.71191
+	-analytical_expression	182.234055 0 -75312.823228 -56.614603 0 0 0
+	-log_K	-210.455352
+
+O2(g)
+	O2 + 4e- + 4H+ = 2H2O
+	-Vm	24789.71191
+	-analytical_expression	-39.356141 0 30857.471179 7.664541 0 0 0
+	-log_K	83.104854 
+
+5CA
+	(CaO)1.25(SiO2)1(Al2O3)0.125(H2O)1.625 + 2.25H+ = 1.25Ca+2 + 0.25AlO2- + 2.75H2O + SiO2
+	-Vm	57.3
+	-analytical_expression	-8.681198 0 5225.70552 2.847338 0 0 0
+	-log_K	15.88995
+
+5CNA
+	(CaO)1.25(SiO2)1(Al2O3)0.125(Na2O)0.25(H2O)1.375 + 2.75H+ = 1.25Ca+2 + 0.5Na+ + 0.25AlO2- + 2.75H2O + SiO2
+	-Vm	64.51
+	-analytical_expression	-15.798737 0 7769.891839 5.245569 0 0 0
+	-log_K	23.240018
+
+AlOHam
+	Al(OH)3 = AlO2- + H+ + H2O
+	-Vm	31.956
+	-analytical_expression	21.767964 0 -4668.909881 -8.028999 0 0 0
+	-log_K	-13.760077
+
+AlOHmic
+	Al(OH)3 = AlO2- + H+ + H2O
+	-Vm	31.956
+	-analytical_expression	18.115845 0 -3851.361281 -8.028975 0 0 0
+	-log_K	-14.670074
+
+Amor-Sl
+	SiO2 = SiO2
+	-Vm	29
+	-analytical_expression	0 0 -809.189752 0 0 0 0
+	-log_K	-2.714066
+
+Anh
+	CaSO4 = Ca+2 + SO4-2
+	-Vm	45.94
+	-analytical_expression	131.227142 0 -5228.525356 -47.707058 0 0 0
+	-log_K	-4.357536
+
+Arg
+	CaCO3 = CO3-2 + Ca+2
+	-Vm	34.15
+	-analytical_expression	130.197564 0 -5675.517045 -48.293026 0 0 0
+	-log_K	-8.336133
+
+Brc
+	Mg(OH)2 + 2H+ = Mg+2 + 2H2O
+	-Vm	24.63
+	-analytical_expression	-21.32009 0 6782.887663 6.227777 0 0 0
+	-log_K	16.8401
+
+C2AClH5
+	Ca2AlCl(OH)6(H2O)2 + 2H+ = 2Ca+2 + Cl- + AlO2- + 6H2O
+	-Vm	136.15
+	-analytical_expression	66.786476 0 1762.591495 -23.542598 0 0 0
+	-log_K	14.365171
+
+C2AH7.5
+	Ca2Al2(OH)10(H2O)2.5 + 2H+ = 2Ca+2 + 2AlO2- + 8.5H2O
+	-Vm	179.71001
+	-analytical_expression	17.808797 0 3827.297306 -6.644028 0 0 0
+	-log_K	14.200141
+
+C2AH65
+	Ca2Al(OH)7(H2O)3 + 3H+ = 2Ca+2 + AlO2- + 8H2O
+	-Vm	137.235
+	-analytical_expression	27.662014 0 7522.207466 -9.502063 0 0 0
+	-log_K	29.376623
+
+C2S
+	(CaO)2SiO2 + 4H+ = 2Ca+2 + 2H2O + SiO2
+	-Vm	51.79
+	-analytical_expression	-4.75838 0 12467.437992 0.569296 0 0 0
+	-log_K	38.567691
+
+C3A
+	(CaO)3Al2O3 + 4H+ = 3Ca+2 + 2AlO2- + 2H2O
+	-Vm	89.217
+	-analytical_expression	71.858176 0 21788.248051 -30.009988 0 0 0
+	-log_K	71.013492
+
+C3AFS0.84H4.32
+	(AlFeO3)(Ca3O3(SiO2)0.84(H2O)4.32) + 4H+ = FeO2- + 3Ca+2 + AlO2- + 6.32H2O + 0.84SiO2
+	-Vm	145.51
+	-analytical_expression	84.816859 0 6813.298737 -34.506414 0 0 0
+	-log_K	22.280635
+
+C3AH6
+	Ca3Al2O6(H2O)6 + 4H+ = 3Ca+2 + 2AlO2- + 8H2O
+	-Vm	149.702
+	-analytical_expression	6.92717 0 11498.865007 -4.036936 0 0 0
+	-log_K	35.500282
+
+C3AS0.41H5.18
+	Ca3Al2O6(SiO2)0.41(H2O)5.18 + 4H+ = 3Ca+2 + 2AlO2- + 7.18H2O + 0.41SiO2
+	-Vm	146.12
+	-analytical_expression	15.787929 0 9382.192907 -7.403224 0 0 0
+	-log_K	28.932364
+
+C3AS0.84H4.32
+	AlCa3AlO6(SiO2)0.84(H2O)4.32 + 4H+ = 3Ca+2 + 2AlO2- + 6.32H2O + 0.84SiO2
+	-Vm	142.492
+	-analytical_expression	25.095111 0 8272.186752 -10.93384 0 0 0
+	-log_K	25.780644
+
+C3FH6
+	Ca3Fe2O6(H2O)6 + 4H+ = 2FeO2- + 3Ca+2 + 8H2O
+	-Vm	155.287
+	-analytical_expression	128.806374 0 8307.518545 -51.310648 0 0 0
+	-log_K	29.700289
+
+C3FS0.84H4.32
+	(FeFeO3)(Ca3O3(SiO2)0.84(H2O)4.32) + 4H+ = 2FeO2- + 3Ca+2 + 6.32H2O + 0.84SiO2
+	-Vm	148.523
+	-analytical_expression	145.738478 0 5354.444017 -58.078978 0 0 0
+	-log_K	19.980634
+
+C3FS1.34H3.32
+	Ca3Fe2O6(SiO2)1.34(H2O)3.32 + 4H+ = 2FeO2- + 3Ca+2 + 5.32H2O + 1.34SiO2
+	-Vm	148.523
+	-analytical_expression	155.93451 0 4156.512613 -62.109626 0 0 0
+	-log_K	16.18562
+
+C3S
+	(CaO)3SiO2 + 6H+ = 3Ca+2 + 3H2O + SiO2
+	-Vm	73.18
+	-analytical_expression	-6.720801 0 23294.175088 0.748984 0 0 0
+	-log_K	73.405906
+
+C4AClH10
+	Ca4Al2Cl2(OH)12(H2O)4 + 4H+ = 2Cl- + 4Ca+2 + 2AlO2- + 12H2O
+	-Vm	272.3
+	-analytical_expression	133.572952 0 3525.182989 -47.085195 0 0 0
+	-log_K	28.730289
+
+C4FeCl2H10
+	Ca4Fe2Cl2(OH)12(H2O)4 + 4H+ = 12H2O + 2FeO2- + 2Cl- + 4Ca+2
+	-Vm	278.04000854492 
+	-analytical_expression	251.42095310846 0 3211.1112086654 -94.8876323436921 0 0 0 
+	-log_K	27.391529
+
+C4AF
+	(CaO)4(Al2O3)(Fe2O3) + 4H+ = 2FeO2- + 4Ca+2 + 2AlO2- + 2H2O
+	-Vm	130.202
+	-analytical_expression	307.746518 0 6436.091359 -112.699532 0 0 0
+	-log_K	50.893809
+
+C4AH11
+	Ca4Al2(OH)14(H2O)4 + 6H+ = 4Ca+2 + 2AlO2- + 14H2O
+	-Vm	257.346
+	-analytical_expression	75.788218 0 15723.564353 -27.493686 0 0 0
+	-log_K	60.486292
+
+C4AH13
+	Ca4Al2(OH)14(H2O)6 + 6H+ = 4Ca+2 + 2AlO2- + 16H2O
+	-Vm	274.47001
+	-analytical_expression	55.325344 0 15044.855527 -19.004596 0 0 0
+	-log_K	58.751897
+
+C4AH19
+	Ca4Al2(OH)14(H2O)12 + 6H+ = 4Ca+2 + 2AlO2- + 22H2O
+	-Vm	368.69999
+	-analytical_expression	-11.900205 0 16241.7182 6.460722 0 0 0
+	-log_K	58.550427
+
+C4AsClH12
+	Ca4Al2Cl(SO4)0.5(OH)12(H2O)6 + 4H+ = Cl- + 4Ca+2 + 0.5SO4-2 + 2AlO2- + 14H2O
+	-Vm	288.60001
+	-analytical_expression	119.688175 0 3706.96797 -42.248411 0 0 0
+	-log_K	27.470295
+
+C4FH13
+	Ca4Fe2(OH)14(H2O)6 + 6H+ = 2FeO2- + 4Ca+2 + 16H2O
+	-Vm	285.94
+	-analytical_expression	138.614269 0 5051.345155 -41.341951 0 0 0
+	-log_K	53.250431
+
+C12A7
+	(CaO)12(Al2O3)7 + 10H+ = 12Ca+2 + 14AlO2- + 5H2O
+	-Vm	517.79999
+	-analytical_expression	523.897526 0 50319.498133 -212.361273 0 0 0
+	-log_K	166.898035
+
+CA2
+	CaO(Al2O3)2 + H2O = Ca+2 + 4AlO2- + 2H+
+	-Vm	89.04
+	-analytical_expression	153.425544 0 -10161.804838 -60.379629 0 0 0
+	-log_K	-29.744525
+
+CA
+	CaOAl2O3 = Ca+2 + 2AlO2-
+	-Vm	53.66
+	-analytical_expression	77.01585 0 -458.174791 -30.627906 0 0 0
+	-log_K	-0.026104
+
+CAH10
+	CaOAl2O3(H2O)10 = Ca+2 + 2AlO2- + 10H2O
+	-Vm	193.985
+	-analytical_expression	13.654578 0 -2505.455035 -5.191264 0 0 0
+	-log_K	-7.599997
+
+Cal
+	CaCO3 = CO3-2 + Ca+2
+	-Vm	36.934
+	-analytical_expression	130.276347 0 -5689.203921 -48.36444 0 0 0
+	-log_K	-8.479966
+
+Cls
+	SrSO4 = SO4-2 + Sr+2
+	-Vm	46.25
+	-analytical_expression	138.560301 0 -6425.421539 -49.967439 0 0 0
+	-log_K	-6.631871
+
+CSH3T-T2C
+	((CaO)0.75(SiO2)0.5(H2O)1.25)2 + 3H+ = 1.5Ca+2 + 4H2O + SiO2
+	-Vm	80.5584
+	-analytical_expression	-18.242686 0 7428.082891 7.517428 0 0 0
+	-log_K	25.270837
+
+CSH3T-T5C
+	((CaO)1(SiO2)1(H2O)2)1.25 + 2.5H+ = 1.25Ca+2 + 3.75H2O + 1.25SiO2
+	-Vm	79.2605
+	-analytical_expression	-18.519024 0 5127.78826 7.864154 0 0 0
+	-log_K	18.137305
+
+CSH3T-TobH
+	(CaO)1(SiO2)1.5(H2O)2.5 + 2H+ = Ca+2 + 3.5H2O + 1.5SiO2
+	-Vm	84.96
+	-analytical_expression	-18.821451 0 3282.489718 8.22098 0 0 0
+	-log_K	12.528815
+
+CSHQ-JenD
+	(CaO)1.5(SiO2)0.6667(H2O)2.5 + 3H+ = 1.5Ca+2 + 4H2O + 0.6667SiO2
+	-Vm	81
+	-analytical_expression	-15.591756 0 8609.739692 6.24251 0 0 0
+	-log_K	28.730362
+
+CSHQ-JenH
+	(CaO)1.3333(SiO2)1(H2O)2.1667 + 2.6666H+ = 1.3333Ca+2 + 3.5H2O + SiO2
+	-Vm	76
+	-analytical_expression	-17.10944 0 6470.553982 7.107847 0 0 0
+	-log_K	22.179305
+
+CSHQ-TobD
+	((CaO)1.25(SiO2)1(H2O)2.75)0.6667 + 1.66675H+ = 0.833375Ca+2 + 2.6668H2O + 0.6667SiO2
+	-Vm	48
+	-analytical_expression	-10.916344 0 3959.367696 4.563888 0 0 0
+	-log_K	13.655314
+
+CSHQ-TobH
+	(CaO)0.6667(SiO2)1(H2O)1.5 + 1.3334H+ = 0.6667Ca+2 + 2.1667H2O + SiO2
+	-Vm	55
+	-analytical_expression	-12.519254 0 2163.381583 5.476331 0 0 0
+	-log_K	8.286642
+
+Dis-Dol
+	CaMg(CO3)2 = 2CO3-2 + Ca+2 + Mg+2
+	-Vm	64.39
+	-analytical_expression	251.91928 0 -10035.250176 -94.890789 0 0 0
+	-log_K	-16.539822
+
+ECSH1-KSH
+	((KOH)2.5SiO2H2O)0.2 + 0.5H+ = 0.7H2O + 0.2SiO2 + 0.5K+
+	-Vm	12.4
+	-analytical_expression	-5.730562 0 1108.807169 3.035639 0 0 0
+	-log_K	5.360034
+
+ECSH1-NaSH
+	((NaOH)2.5SiO2H2O)0.2 + 0.5H+ = 0.5Na+ + 0.7H2O + 0.2SiO2
+	-Vm	10.5
+	-analytical_expression	-12.608734 0 1575.198378 5.146974 0 0 0
+	-log_K	5.270073
+
+ECSH1-SH
+	(SiO2H2O)1 = H2O + SiO2
+	-Vm	33.8
+	-analytical_expression	0 0 -775.067607 0 0 0 0
+	-log_K	-2.600016
+
+ECSH1-SrSH
+	((Sr(OH)2)1SiO2H2O)1 + 2H+ = Sr+2 + 3H2O + SiO2
+	-Vm	64
+	-analytical_expression	-14.8975 0 4225.657132 6.516963 0 0 0
+	-log_K	15.400027
+
+ECSH1-TobCa
+	((Ca(OH)2)0.8333SiO2H2O)1 + 1.6666H+ = 0.8333Ca+2 + 2.6666H2O + SiO2
+	-Vm	68
+	-analytical_expression	-13.776918 0 3023.19863 5.923868 0 0 0
+	-log_K	11.019995
+
+ECSH2-JenCa
+	((Ca(OH)2)1.6667SiO2H2O)0.6 + 2.00004H+ = 1.00002Ca+2 + 2.60004H2O + 0.6SiO2
+	-Vm	36
+	-analytical_expression	-22.977998 0 5250.037507 9.284551 0 0 0
+	-log_K	17.603574
+
+ECSH2-KSH
+	((KOH)2.5SiO2H2O)0.2 + 0.5H+ = 0.7H2O + 0.2SiO2 + 0.5K+
+	-Vm	12.4
+	-analytical_expression	-5.730562 0 1257.985538 3.035639 0 0 0
+	-log_K	5.860381
+
+ECSH2-NaSH
+	((NaOH)2.5SiO2H2O)0.2 + 0.5H+ = 0.5Na+ + 0.7H2O + 0.2SiO2
+	-Vm	10.5
+	-analytical_expression	-12.608734 0 1724.011114 5.146974 0 0 0
+	-log_K	5.769194
+
+ECSH2-SrSH
+	((Sr(OH)2)1SiO2H2O)1 + 2H+ = Sr+2 + 3H2O + SiO2
+	-Vm	64
+	-analytical_expression	-14.8975 0 4463.945549 6.516963 0 0 0
+	-log_K	16.19925
+
+ECSH2-TobCa
+	((Ca(OH)2)0.8333SiO2H2O)1 + 1.6666H+ = 0.8333Ca+2 + 2.6666H2O + SiO2
+	-Vm	68
+	-analytical_expression	-13.776918 0 3023.19863 5.923868 0 0 0
+	-log_K	11.019995
+
+ettringite
+	((H2O)2)Ca6Al2(SO4)3(OH)12(H2O)24 + 4H+ = 6Ca+2 + 3SO4-2 + 2AlO2- + 34H2O
+	-Vm	707.03003
+	-analytical_expression	249.812807 0 -9575.448133 -83.467765 0 0 0
+	-log_K	11.100288
+
+ettringite03_ss
+	(SO4)Ca2Al0.6666667(OH)4(H2O)8.6666667 + 1.3333332H+ = 2Ca+2 + SO4-2 + 0.6666667AlO2- + 11.3333333H2O + 0.0000001e- # added + 0.0000001e- to charge balance the reaction
+	-Vm	235.67699
+	-analytical_expression	83.270833 0 -3192.056993 -27.822547 0 0 0
+	-log_K	3.699287
+
+ettringite05
+	Ca3Al(SO4)1.5(OH)6(H2O)13 + 2H+ = 3Ca+2 + 1.5SO4-2 + AlO2- + 17H2O
+	-Vm	353.51501
+	-analytical_expression	124.906404 0 -4787.82619 -41.733882 0 0 0
+	-log_K	5.549801
+
+ettringite9
+	Ca6Al2(SO4)3(OH)12(H2O)3 + 4H+ = 6Ca+2 + 3SO4-2 + 2AlO2- + 11H2O
+	-Vm	360.99998
+	-analytical_expression	515.195568 0 -5706.663308 -181.076858 0 0 0
+	-log_K	47.941168
+
+Ettringite9_des
+	Ca6Al2(SO4)3(OH)12(H2O)3 + 4H+ = 6Ca+2 + 3SO4-2 + 2AlO2- + 11H2O
+	-Vm	360.99998
+	-analytical_expression	515.195568 0 -5706.663308 -181.076858 0 0 0
+	-log_K	47.941168
+
+ettringite13
+	Ca6Al2(SO4)3(OH)12(H2O)7 + 4H+ = 6Ca+2 + 3SO4-2 + 2AlO2- + 15H2O
+	-Vm	410.60001
+	-analytical_expression	411.78326 0 9912.899169 -164.096652 0 0 0
+	-log_K	38.931914
+
+Ettringite13_des
+	Ca6Al2(SO4)3(OH)12(H2O)7 + 4H+ = 6Ca+2 + 3SO4-2 + 2AlO2- + 15H2O
+	-Vm	410.60001
+	-analytical_expression	411.78326 0 9912.899169 -164.096652 0 0 0
+	-log_K	38.931914
+
+ettringite30
+	Ca6Al2(SO4)3(OH)12(H2O)24 + 4H+ = 6Ca+2 + 3SO4-2 + 2AlO2- + 32H2O
+	-Vm	707.79999
+	-analytical_expression	272.821479 0 -9993.558256 -91.956855 0 0 0
+	-log_K	11.701736
+
+Fe-ettringite05
+	Ca3Fe(SO4)1.5(OH)6(H2O)13 + 2H+ = FeO2- + 3Ca+2 + 1.5SO4-2 + 17H2O
+	-Vm	358.77998
+	-analytical_expression	197.364253 0 -8624.223942 -65.634539 0 0 0
+	-log_K	5.999868
+
+Fe-ettringite
+	Ca6Fe2(SO4)3(OH)12(H2O)26 + 4H+ = 2FeO2- + 6Ca+2 + 3SO4-2 + 34H2O
+	-Vm	717.55997
+	-analytical_expression	394.728405 0 -17248.229444 -131.269079 0 0 0
+	-log_K	12.000367
+
+Fe-hemicarbonate
+	Ca3O3Fe2O3(CaCO3)0.5(CaO2H2)0.5(H2O)9.5 + 5H+ = 2FeO2- + 0.5CO3-2 + 4Ca+2 + 12.5H2O
+	-Vm	273.393
+	-analytical_expression	193.828235 0 10447.417422 -76.660531 0 0 0
+	-log_K	39.170367
+
+Fe-monosulph05
+	Ca2FeS0.5O5(H2O)6 + 2H+ = FeO2- + 2Ca+2 + 0.5SO4-2 + 7H2O
+	-Vm	160.56999
+	-analytical_expression	120.283422 0 2063.244429 -46.465814 0 0 0
+	-log_K	12.215835
+
+Fe-monosulphate
+	Ca4Fe2SO10(H2O)12 + 4H+ = 2FeO2- + 4Ca+2 + SO4-2 + 14H2O
+	-Vm	321.13998
+	-analytical_expression	240.566801 0 4126.078131 -92.931614 0 0 0
+	-log_K	24.430286
+
+Fe
+	Fe + 2H2O = FeO2- + 3e- + 4H+
+	-Vm	7.092
+	-analytical_expression	132.340967 0 -12404.074019 -44.182581 0 0 0
+	-log_K	-18.589211
+
+Femonocarbonate
+	Ca4O4Fe2O3CO2(H2O)12 + 4H+ = 2FeO2- + CO3-2 + 4Ca+2 + 14H2O
+	-Vm	291.66599
+	-analytical_expression	249.334962 0 1093.382606 -93.590513 0 0 0
+	-log_K	21.410284
+
+FeOOHmic
+	FeOOH  = FeO2- + H+
+	-Vm	34.3055
+	-analytical_expression	100.061618 0 -8235.848429 -37.195525 0 0 0
+	-log_K	-19.600073
+
+Fe(OH)3(am)
+	Fe(OH)3 = H2O + H+ + FeO2-
+	-Vm	34.0
+	-analytical_expression	122.5787585403 0 -14084.096873518 -37.156204153846 0 0 0 
+	-log_K	-16.599876 
+
+Fe(OH)3(mic)
+	Fe(OH)3 = H2O + H+ + FeO2-
+	-Vm	34.0 
+	-analytical_expression	120.57875815185 0 -14084.096873518 -37.156204153846 0 0 0 
+	-log_K	-18.599876 
+
+FeCO3(pr)
+	FeCO3 + 2H2O = 4H+ + FeO2- + e- + CO3-2
+	-Vm	0 
+	-analytical_expression	242.999905233 0 -22598.476532107 -85.7871290067801 0 0 0 
+	-log_K	-45.070013 
+
+Gbs
+	Al(OH)3 = AlO2- + H+ + H2O
+	-Vm	31.956
+	-analytical_expression	21.767948 0 -5075.650047 -8.028994 0 0 0
+	-log_K	-15.123224
+
+Gp
+	CaSO4(H2O)2 = Ca+2 + SO4-2 + 2H2O
+	-Vm	74.69
+	-analytical_expression	111.52996 0 -5116.920989 -39.988271 0 0 0
+	-log_K	-4.580905
+
+Gr
+	C + 3H2O = CO3-2 + 4e- + 6H+
+	-Vm	5.298
+	-analytical_expression	162.956174 0 -16787.603977 -56.097644 0 0 0
+	-log_K	-32.159364
+
+Gt
+	FeO(OH) = FeO2- + H+
+	-Vm	20.82
+	-analytical_expression	107.380005 0 -11314.633767 -37.192105 0 0 0
+	-log_K	-22.599869
+
+Hem
+	Fe2O3 + H2O = 2FeO2- + 2H+
+	-Vm	30.274
+	-analytical_expression	223.79664 0 -21596.779136 -78.175762 0 0 0
+	-log_K	-42.079928
+
+hemicarbonat10.5
+	(CaO)3Al2O3(CaCO3)0.5(CaO2H2)0.5(H2O)10 + 5H+ = 0.5CO3-2 + 4Ca+2 + 2AlO2- + 13H2O
+	-Vm	261.264
+	-analytical_expression	77.626118 0 10184.22042 -27.955532 0 0 0
+	-log_K	42.602279
+
+hemicarbonate
+	(CaO)3Al2O3(CaCO3)0.5(CaO2H2)0.5(H2O)11.5 + 5H+ = 0.5CO3-2 + 4Ca+2 + 2AlO2- + 14.5H2O
+	-Vm	284.515
+	-analytical_expression	62.269608 0 9549.770855 -21.589162 0 0 0
+	-log_K	40.870354
+
+hemicarbonate9
+	(CaO)3Al2O3(CaCO3)0.5(CaO2H2)0.5(H2O)8.5 + 5H+ = 0.5CO3-2 + 4Ca+2 + 2AlO2- + 11.5H2O
+	-Vm	249.26001
+	-analytical_expression	93.058654 0 11173.871793 -34.321784 0 0 0
+	-log_K	45.601854
+
+hemihydrate
+	CaSO4(H2O)0.5 = Ca+2 + SO4-2 + 0.5H2O
+	-Vm	61.73
+	-analytical_expression	126.983644 0 -4904.135062 -46.116125 0 0 0
+	-log_K	-3.591424
+
+hydrotalcite
+	Mg4Al2O7(H2O)10 + 6H+ = 4Mg+2 + 2AlO2- + 13H2O
+	-Vm	220.2
+	-analytical_expression	-64.408885 0 14558.45083 17.606952 0 0 0
+	-log_K	27.981048
+
+INFCA
+	(CaO)1(SiO2)1.1875(Al2O3)0.15625(H2O)1.65625 + 1.6875H+ = Ca+2 + 0.3125AlO2- + 2.5H2O + 1.1875SiO2
+	-Vm	59.31
+	-analytical_expression	-4.743157 0 2835.081302 1.693048 0 0 0
+	-log_K	8.953727
+
+INFCN
+	(CaO)1(SiO2)1.5(Na2O)0.3125(H2O)1.1875 + 2.625H+ = Ca+2 + 0.625Na+ + 2.5H2O + 1.5SiO2
+	-Vm	71.07
+	-analytical_expression	-20.845546 0 6107.503138 7.727791 0 0 0
+	-log_K	18.759957
+
+INFCNA
+	(CaO)1(SiO2)1.1875(Al2O3)0.15625(Na2O)0.34375(H2O)1.3125 + 2.375H+ = 0.3125AlO2- + Ca+2 + 0.6875Na+ + 2.5H2O + 1.1875SiO2 # (CaO)1.25(SiO2)1(Al2O3)0.125(Na2O)0.25(H2O)1.375 + 2.75H+ = 1.25Ca+2 + 0.5Na+ + 0.25AlO2- + 2.75H2O + SiO2
+	-Vm	64.51
+	-analytical_expression	-14.774576 0 5861.456900 4.990089 0 0 0 # -15.798737 0 7769.891839 5.245569 0 0 0
+	-log_K	17.4787 #17.23247 # 23.240018
+
+Jennite
+	(SiO2)1(CaO)1.666667(H2O)2.1 + 3.333334H+ = 1.666667Ca+2 + 3.766667H2O + SiO2
+	-Vm	78.4
+	-analytical_expression	-19.396078 0 8669.561341 7.93557 0 0 0
+	-log_K	29.311107
+
+K2O
+	K2O + 2H+ = H2O + 2K+
+	-Vm	40.38
+	-analytical_expression	6.476756 0 22428.269631 0.967431 0 0 0
+	-log_K	84.040201
+
+K2SO4
+	K2SO4 = SO4-2 + 2K+
+	-Vm	65.5
+	-analytical_expression	135.069553 0 -7146.619808 -45.622186 0 0 0
+	-log_K	-1.789931
+
+Kln
+	Al2Si2O5(OH)4 = 2AlO2- + 2H+ + H2O + 2SiO2
+	-Vm	99.52
+	-analytical_expression	54.870319 0 -12400.265644 -20.854932 0 0 0
+	-log_K	-38.323299
+
+KSiOH
+	((KOH)2.5SiO2H2O)0.2 + 0.5H+ = 0.7H2O + 0.2SiO2 + 0.5K+
+	-Vm	12.4
+	-analytical_expression	-5.730562 0 1187.456467 3.035639 0 0 0
+	-log_K	5.763688							# fixed from 20 to 25 C standard state
+
+Lim
+	CaO + 2H+ = Ca+2 + H2O
+	-Vm	16.764
+	-analytical_expression	-1.936052 0 10151.015229 0.193158 0 0 0
+	-log_K	32.576144
+
+M4A-OH-LDH
+	Mg4Al2(OH)14(H2O)3 + 6H+ = 4Mg+2 + 2AlO2- + 13H2O
+	-Vm	219.1
+	-analytical_expression	-64.757092 0 16457.781625 17.72704 0 0 0
+	-log_K	34.300378
+
+M6A-OH-LDH
+	Mg6Al2(OH)18(H2O)3 + 10H+ = 6Mg+2 + 2AlO2- + 17H2O
+	-Vm	305.44001
+	-analytical_expression	-107.049491 0 30008.834801 30.062691 0 0 0
+	-log_K	67.980719
+
+M8A-OH-LDH
+	Mg8Al2(OH)22(H2O)3 + 14H+ = 8Mg+2 + 2AlO2- + 21H2O
+	-Vm	392.36
+	-analytical_expression	-149.690514 0 43575.149605 42.518503 0 0 0
+	-log_K	101.660954
+
+Mag
+	FeFe2O4 + 2H2O = 3FeO2- + e- + 4H+
+	-Vm	44.524
+	-analytical_expression	342.751579 0 -34317.547939 -119.4011 0 0 0
+	-log_K	-67.799781
+
+Melanterite
+	FeSO4(H2O)7 = FeO2- + SO4-2 + e- + 4H+ + 5H2O
+	-Vm	146.5
+	-analytical_expression	42.012261 0 -13764.024167 -13.205643 0 0 0
+	-log_K	-36.829266
+
+Mg2AlC0.5OH
+	Mg2Al(OH)6(CO3)0.5(H2O)2 + 2H+ = 0.5CO3-2 + 2Mg+2 + AlO2- + 6H2O
+	-Vm	110.64
+	-analytical_expression	52.087082 0 2427.559551 -21.950718 0 0 0
+	-log_K	5.905352
+
+Mg2FeC0.5OH
+	Mg2Fe(OH)6(CO3)0.5(H2O)2 + 2H+ = FeO2- + 0.5CO3-2 + 2Mg+2 + 6H2O
+	-Vm	118.24
+	-analytical_expression	123.467564 0 -1619.112448 -45.350343 0 0 0
+	-log_K	5.819333
+
+Mg3AlC0.5OH
+	Mg3Al(OH)8(CO3)0.5(H2O)2.5 + 4H+ = 0.5CO3-2 + 3Mg+2 + AlO2- + 8.5H2O
+	-Vm	114.96
+	-analytical_expression	30.767468 0 9200.105421 -15.723139 0 0 0
+	-log_K	22.710152 
+
+Mg3FeC0.5OH
+	Mg3Fe(OH)8(CO3)0.5(H2O)2.5 + 4H+ = FeO2- + 0.5CO3-2 + 3Mg+2 + 8.5H2O
+	-Vm	119.04
+	-analytical_expression	102.147972 0 5075.604806 -39.122772 0 0 0
+	-log_K	22.364849
+
+Mgs
+	MgCO3 = CO3-2 + Mg+2
+	-Vm	28.02
+	-analytical_expression	122.077828 0 -4543.697257 -46.52635 0 0 0
+	-log_K	-8.287956
+
+monocarbonate05
+	Ca2AlC0.5O4.5(H2O)5.5 + 2H+ = 0.5CO3-2 + 2Ca+2 + AlO2- + 6.5H2O
+	-Vm	130.979
+	-analytical_expression	70.00517 0 1099.718617 -24.823618 0 0 0
+	-log_K	12.265064
+
+monocarbonate9
+	Ca4Al2CO9(H2O)9 + 4H+ = CO3-2 + 4Ca+2 + 2AlO2- + 11H2O
+	-Vm	233.56001
+	-analytical_expression	158.243914 0 4217.516791 -58.13549 0 0 0
+	-log_K	28.529678
+
+monocarbonate
+	Ca4Al2CO9(H2O)11 + 4H+ = CO3-2 + 4Ca+2 + 2AlO2- + 13H2O
+	-Vm	261.95801
+	-analytical_expression	140.009891 0 2199.460032 -49.64706 0 0 0
+	-log_K	24.530285
+
+mononitrate
+	Ca4Al2(OH)12N2O6(H2O)4 + 4H+ = 4Ca+2 + 2NO3- + 2AlO2- + 12H2O
+	-Vm	296.6
+	-analytical_expression	125.898043 0 2205.916688 -42.823015 0 0 0
+	-log_K	27.330282
+
+mononitrite
+	Ca4Al2(OH)12N2O4(H2O)4 = 4Ca+2 + 2NO3- + 4e- + 2AlO2- + 10H2O
+	-Vm	275.1
+	-analytical_expression	155.801032 0 -16841.373096 -50.526302 0 0 0
+	-log_K	-25.773636
+
+monosulphate9
+	Ca4Al2SO10(H2O)9 + 4H+ = 4Ca+2 + SO4-2 + 2AlO2- + 11H2O
+	-Vm	274.59999
+	-analytical_expression	159.852574 0 4550.796558 -58.584347 0 0 0
+	-log_K	30.131523
+
+monosulphate10_5
+	Ca4Al2SO10(H2O)10.5 + 4H+ = 4Ca+2 + SO4-2 + 2AlO2- + 12.5H2O
+	-Vm	281.6
+	-analytical_expression	145.904159 0 3409.965469 -52.21689 0 0 0
+	-log_K	28.112004
+
+monosulphate12
+	Ca4Al2SO10(H2O)12 + 4H+ = 4Ca+2 + SO4-2 + 2AlO2- + 14H2O
+	-Vm	310.1
+	-analytical_expression	129.176276 0 3298.866824 -45.84964 0 0 0
+	-log_K	26.766183
+
+monosulphate14
+	Ca4Al2SO10(H2O)14 + 4H+ = 4Ca+2 + SO4-2 + 2AlO2- + 16H2O
+	-Vm	331.6
+	-analytical_expression	102.943376 0 4849.121605 -37.359536 0 0 0
+	-log_K	26.74029
+
+monosulphate16
+	Ca4Al2SO10(H2O)16 + 4H+ = 4Ca+2 + SO4-2 + 2AlO2- + 18H2O
+	-Vm	350.49999
+	-analytical_expression	86.970337 0 3920.996004 -29.6115 0 0 0
+	-log_K	26.825486
+
+monosulphate1205
+	Ca2AlS0.5O5(H2O)6 + 2H+ = 2Ca+2 + 0.5SO4-2 + AlO2- + 7H2O
+	-Vm	155
+	-analytical_expression	64.588687 0 1649.307718 -22.925 0 0 0
+	-log_K	13.382785
+
+Na2O
+	Na2O + 2H+ = 2Na+ + H2O
+	-Vm	25
+	-analytical_expression	-23.111565 0 19655.835929 9.951451 0 0 0
+	-log_K	67.426798
+
+Na2SO4
+	Na2SO4 = SO4-2 + 2Na+
+	-Vm	53.33
+	-analytical_expression	88.450221 0 -3841.556012 -30.659122 0 0 0
+	-log_K	-0.276627
+
+NaSiOH
+	((NaOH)2.5SiO2H2O)0.2 + 0.5H+ = 0.5Na+ + 0.7H2O + 0.2SiO2
+	-Vm	10.5
+	-analytical_expression	-12.612802 0 1646.66001 5.148192 0 0 0
+	-log_K	5.64873								# fixed from 20 to 25 C standard state
+
+Ord-Dol
+	CaMg(CO3)2 = 2CO3-2 + Ca+2 + Mg+2
+	-Vm	64.34
+	-analytical_expression	252.520277 0 -10378.423105 -94.890789 0 0 0
+	-log_K	-17.089923
+
+Portlandite
+	Ca(OH)2 + 2H+ = Ca+2 + 2H2O
+	-Vm	33.06
+	-analytical_expression	-11.299363 0 7301.394065 3.883957 0 0 0
+	-log_K	22.799937 	
+
+Py
+	FeSS + 10H2O = FeO2- + 2SO4-2 + 15e- + 20H+
+	-Vm	23.94
+	-analytical_expression	494.259016 0 -62035.882103 -164.356773 0 0 0
+	-log_K	-120.499988
+
+Qtz
+	SiO2 = SiO2
+	-Vm	22.688
+	-analytical_expression	0 0 -1117.053188 0 0 0 0
+	-log_K	-3.745943
+
+Sd
+	FeCO3 + 2H2O = FeO2- + CO3-2 + e- + 4H+
+	-Vm	29.378
+	-analytical_expression	250.136977 0 -22250.818869 -89.320508 0 0 0
+	-log_K	-45.510001
+
+straetlingite5_5
+	Ca2Al2SiO7(H2O)5.5 + 2H+ = 2Ca+2 + 2AlO2- + 6.5H2O + SiO2
+	-Vm	212.80001
+	-analytical_expression	37.907778 0 2181.475531 -15.409059 0 0 0
+	-log_K	7.084478
+
+straetlingite7
+	Ca2Al2SiO7(H2O)7 + 2H+ = 2Ca+2 + 2AlO2- + 8H2O + SiO2
+	-Vm	215.49999
+	-analytical_expression	23.157422 0 1202.259407 -9.042894 0 0 0
+	-log_K	4.808689
+
+straetlingite
+	Ca2Al2SiO7(H2O)8 + 2H+ = 2Ca+2 + 2AlO2- + 9H2O + SiO2
+	-Vm	216.11
+	-analytical_expression	11.402755 0 1366.913776 -4.798679 0 0 0
+	-log_K	4.107923
+
+Str
+	SrCO3 = CO3-2 + Sr+2
+	-Vm	39.01
+	-analytical_expression	135.252007 0 -6419.173204 -49.705385 0 0 0
+	-log_K	-9.270604
+
+Sulfur
+	S + 4H2O = SO4-2 + 6e- + 8H+
+	-Vm	15.61
+	-analytical_expression	181.434769 0 -20059.230933 -60.591388 0 0 0
+	-log_K	-35.786877
+
+syngenite
+	K2Ca(SO4)2H2O = Ca+2 + 2SO4-2 + H2O + 2K+
+	-Vm	127.54
+	-analytical_expression	256.448003 0 -12598.952713 -89.469888 0 0 0
+	-log_K	-7.200017
+
+T2C-CNASHss
+	(CaO)1.5(SiO2)1(H2O)2.5 + 3H+ = 1.5Ca+2 + 4H2O + SiO2
+	-Vm	80.6
+	-analytical_expression	-18.253184 0 7517.243302 7.519834 0 0 0
+	-log_K	25.565334
+
+T5C-CNASHss
+	(CaO)1.25(SiO2)1.25(H2O)2.5 + 2.5H+ = 1.25Ca+2 + 3.75H2O + 1.25SiO2
+	-Vm	79.3
+	-analytical_expression	-18.534936 0 5220.492792 7.869445 0 0 0
+	-log_K	18.445467
+
+thaumasite
+	(CaSiO3)(CaSO4)(CaCO3)(H2O)15 + 2H+ = CO3-2 + 3Ca+2 + SO4-2 + 16H2O + SiO2
+	-Vm	330
+	-analytical_expression	167.233706 0 -8544.402669 -56.373637 0 0 0
+	-log_K	-0.939919
+
+Tob-I
+	(SiO2)2.4(CaO)2(H2O)3.2 + 4H+ = 2Ca+2 + 5.2H2O + 2.4SiO2
+	-Vm	140.8
+	-analytical_expression	-33.40536 0 7370.767991 14.318972 0 0 0
+	-log_K	26.745369
+
+Tob-II
+	(SiO2)1(CaO)0.833333(H2O)1.333333 + 1.666666H+ = 0.833333Ca+2 + 2.166666H2O + SiO2
+	-Vm	58.7
+	-analytical_expression	-13.918819 0 3071.259317 5.96621 0 0 0
+	-log_K	11.143844
+
+TobH-CNASHss
+	(CaO)1(SiO2)1.5(H2O)2.5 + 2H+ = Ca+2 + 3.5H2O + 1.5SiO2
+	-Vm	85
+	-analytical_expression	-18.816693 0 3362.507631 8.219057 0 0 0
+	-log_K	12.797208
+
+tricarboalu03
+	(CO3)Ca2Al0.6666667(OH)4(H2O)8.6666667 + 1.3333332H+ = CO3-2 + 2Ca+2 + 0.6666667AlO2- + 11.3333333H2O + 0.0000001e- # added + 0.0000001e- to charge balance the reaction
+	-Vm	216.8
+	-analytical_expression	82.318066 0 -2586.079211 -28.479545 0 0 0
+	-log_K	3.167231
+
+Tro
+	FeS + 6H2O = FeO2- + SO4-2 + 9e- + 12H+
+	-Vm	18.2
+	-analytical_expression	314.679591 0 -38228.907533 -105.106645 0 0 0
+	-log_K	-73.61999
+
+zeoliteP_Ca
+	Ca(Al2Si2)O8(H2O)4.5 = 2AlO2- + Ca+2 + 2SiO2 + 4.5H2O 
+	-Vm 152.85 
+	-analytical_expression 132.861 0 -5357.72 -54.635048311 0 0 0
+	-log_k -20.3
+
+chabazite
+	Ca(Al2Si4)O12(H2O)6 = 2AlO2- + Ca+2 + 4SiO2 + 6H2O
+	-Vm 251.16
+	-analytical_expression 34.7164 0 -7737.68 -13.968471285 0 0 0
+	-log_K -25.8
+
+M075SH
+	Mg1.5Si2O5.5(H2O)2.5 = 1.5Mg+2 + 2SiO2 + 3OH- + H2O
+	-Vm 94.885
+	-analytical_expression 189.002 0 -12089.2 -71.567338050 0 0 0
+	-log_K -28.8
+
+M15SH
+    Mg1.5SiO3.5(H2O)2.5 = 1.5Mg+2 + 1SiO2 + 3OH- + H2O
+	-Vm 74.32
+	-analytical_expression 181.544 0 -10396.4 -68.757032944 0 0 0
+	-log_K -23.57
+
+zeoliteX
+    Na2(Al2Si2.5)O9(H2O)6.2 = 2AlO2- + 2Na+ + 2.5SiO2 + 6.2H2O
+	-Vm 213.6
+	-analytical_expression 11.7196 0 -6871.84 -3.5447606731 0 0 0
+	-log_K -20.1
+
+natrolite
+    Na2(Al2Si3)O10(H2O)2 = 2AlO2- + 2Na+ + 3SiO2 + 2H2O
+	-Vm 169.2
+	-analytical_expression 31.8586 0 -9899.44 -11.661534306 0 0 0
+	-log_K -30.2
+
+zeoliteY
+    Na2(Al2Si4)O12(H2O)8 = 2AlO2- + 2Na+ + 4SiO2 + 8H2O
+	-Vm 282.93
+	-analytical_expression -4.67273 0 -7863.67 2.4440328952 0 0 0
+	-log_K -25

From c378c74d7f2510092a8fca311f7ffbbb7ed96f1d Mon Sep 17 00:00:00 2001
From: Darth Vader <darth@empire.com>
Date: Thu, 18 Apr 2024 18:16:55 +0000
Subject: [PATCH 140/384] Squashed 'phreeqcpp/' changes from 7284fed..89d028d

89d028d Tony's fix for Valgrind error in Debye1.
9716b89 fix for new Valgrind problem. Added a newer CEMDATA database for the database collection.
eee3969 Merge branch 'master' into viscosity
b575463 Merge branch 'master' into viscosity
b74423e Issue resolution to be tested: Valgrind-Conditional jump or move depends on uninitialised value (SC) #48
67a69ae Tony changes 20240414, with correction to CH4 Vm. Changes to src. seaw_SC expanded.
34b880c Merge branch 'master' into viscosity
1819d3a Merge branch 'master' into viscosity

git-subtree-dir: phreeqcpp
git-subtree-split: 89d028d8321339d90539869f46da1143f23d4025
---
 PBasic.cpp          |  12 ++--
 Phreeqc.h           |   2 +-
 basicsubs.cpp       | 137 +++++++++++++++-----------------------------
 global_structures.h |  24 +++++---
 read.cpp            |   6 +-
 transport.cpp       | 129 +++++++++++++++++++++++++++--------------
 6 files changed, 158 insertions(+), 152 deletions(-)

diff --git a/PBasic.cpp b/PBasic.cpp
index 86c60359..058b63ed 100644
--- a/PBasic.cpp
+++ b/PBasic.cpp
@@ -3380,20 +3380,22 @@ factor(struct LOC_exec * LINK)
 
 	case toksetdiff_c:
 	{
-		double d;
+		double d, d_v_d = 0;
 
 		require(toklp, LINK);
 
 		const char* str = stringfactor(STR1, LINK);
 		require(tokcomma, LINK);
 
-		// double arugument
 		d = realexpr(LINK);
+		if (LINK->t != NULL && LINK->t->kind == tokcomma)
+		{
+			LINK->t = LINK->t->next;
+			d_v_d = realexpr(LINK);
+		}
 		require(tokrp, LINK);
 
-		n.UU.val = (parse_all) ? 1 : PhreeqcPtr->setdiff_c(str, d);
-
-		//PhreeqcPtr->PHRQ_free((void *) str);
+		n.UU.val = (parse_all) ? 1 : PhreeqcPtr->setdiff_c(str, d, d_v_d);
 	}
 	break;
 
diff --git a/Phreeqc.h b/Phreeqc.h
index 7a1e7e9f..fec912d7 100644
--- a/Phreeqc.h
+++ b/Phreeqc.h
@@ -110,7 +110,7 @@ public:
 	LDBLE aqueous_vm(const char* species_name);
 	LDBLE phase_vm(const char* phase_name);
 	LDBLE diff_c(const char* species_name);
-	LDBLE setdiff_c(const char* species_name, double d);
+	LDBLE setdiff_c(const char * species_name, double d, double d_v_d);
 	LDBLE flux_mcd(const char* species_name, int option);
 	LDBLE sa_declercq(double type, double sa, double d, double m, double m0, double gfw);
 	LDBLE calc_SC(void);
diff --git a/basicsubs.cpp b/basicsubs.cpp
index 9f4116b8..3ef3d6c5 100644
--- a/basicsubs.cpp
+++ b/basicsubs.cpp
@@ -178,7 +178,6 @@ sa_declercq(double sa_type, double Sa, double d, double m, double m0, double gfw
 	error_msg(error_string, CONTINUE);
 	input_error++;
 	return (MISSING);
- 
 }
 
 /* ---------------------------------------------------------------------- */
@@ -187,97 +186,58 @@ diff_c(const char *species_name)
 /* ---------------------------------------------------------------------- */
 {
 	class species *s_ptr;
-	LDBLE ka, l_z, Dw, ff, sqrt_mu, a, a2, a3, av;
-	sqrt_mu = sqrt(mu_x);
+	LDBLE Dw;
 
 	s_ptr = s_search(species_name);
 	if (s_ptr == NULL)
 		return(0);
 	if ((Dw = s_ptr->dw) == 0)
-	{
-		if (correct_Dw)
-			Dw = default_Dw;
-		else
-			return(0);
-	}
+		return(0);
 	if (correct_Dw)
 	{
-		if ((l_z = fabs(s_ptr->z)) == 0)
-		{
-			//l_z = 1; // only a 1st approximation for correct_Dw in electrical field
-		}
-		else
-		{
-			if (print_viscosity)
-			{
-				a = (s_ptr->dw_a ? s_ptr->dw_a : 1.6);
-				a2 = (s_ptr->dw_a2 ? s_ptr->dw_a2 : 4.73);
-				av = (s_ptr->dw_a_visc ? pow((viscos_0 / viscos), s_ptr->dw_a_visc) : 1);
-				a3 = (s_ptr->dw_a3 ? pow(mu_x, s_ptr->dw_a3) : s_ptr->dw_a_visc ? 1 : pow(mu_x, 0.75));
-			}
-			else
-			{
-				a = (s_ptr->dw_a ? s_ptr->dw_a : 1.6);
-				a2 = (s_ptr->dw_a2 ? s_ptr->dw_a2 : 4.73);
-				av = 1.0;
-				a3 = (s_ptr->dw_a3 ? pow(mu_x, s_ptr->dw_a3) : pow(mu_x, 0.75));
-			}
-			ka = DH_B * a2 * sqrt_mu / (1 + a3);
-			ff = av * exp(-a * DH_A * l_z * sqrt_mu / (1 + ka));
-			Dw *= ff;
-		}
+		calc_SC();
+		Dw = s_ptr->dw_corr;
 	}
-	if (tk_x != 298.15 && s_ptr->dw_t)
-		Dw *= exp(s_ptr->dw_t / tk_x - s_ptr->dw_t / 298.15);
+	else
+	{
+		if (tk_x != 298.15 && s_ptr->dw_t)
+			Dw *= exp(s_ptr->dw_t / tk_x - s_ptr->dw_t / 298.15);
 
-	s_ptr->dw_corr = Dw * viscos_0_25 / viscos_0;
-	return s_ptr->dw_corr;
+		Dw *= viscos_0_25 / viscos_0;
+	}
+	if (s_ptr->dw_a_v_dif)
+		Dw *= pow(viscos_0 / viscos, s_ptr->dw_a_v_dif);
+	return Dw;
 }
+
 /* ---------------------------------------------------------------------- */
 LDBLE Phreeqc::
-setdiff_c(const char *species_name, double d)
+setdiff_c(const char *species_name, double d, double d_v_d)
 /* ---------------------------------------------------------------------- */
 {
 	class species *s_ptr;
-	LDBLE ka, l_z, Dw, ff, sqrt_mu, a, a2, a3, av;
-	sqrt_mu = sqrt(mu_x);
+	LDBLE Dw;
 
 	s_ptr = s_search(species_name);
 	if (s_ptr == NULL)
 		return(0);
 	Dw = s_ptr->dw = d;
+	s_ptr->dw_a_v_dif = d_v_d;
 	if (correct_Dw)
 	{
-		if ((l_z = fabs(s_ptr->z)) == 0)
-		{
-			//l_z = 1; // only a 1st approximation for correct_Dw in electrical field
-		}
-		else
-		{
-			if (print_viscosity)
-			{
-				a = (s_ptr->dw_a ? s_ptr->dw_a : 1.6);
-				a2 = (s_ptr->dw_a2 ? s_ptr->dw_a2 : 4.73);
-				av = (s_ptr->dw_a_visc ? pow((viscos_0 / viscos), s_ptr->dw_a_visc) : 1);
-				a3 = (s_ptr->dw_a3 ? pow(mu_x, s_ptr->dw_a3) : 1);
-			}
-			else
-			{
-				a = (s_ptr->dw_a ? s_ptr->dw_a : 1.6);
-				a2 = (s_ptr->dw_a2 ? s_ptr->dw_a2 : 4.73);
-				av = 1.0;
-				a3 = (s_ptr->dw_a3 ? pow(mu_x, s_ptr->dw_a3) : s_ptr->dw_a_visc ? 1 : pow(mu_x, 0.75));
-			}
-			ka = DH_B * a2 * sqrt_mu / (1 + a3);
-			ff = av * exp(-a * DH_A * l_z * sqrt_mu / (1 + ka));
-			Dw *= ff;
-		}
+		calc_SC();
+		Dw = s_ptr->dw_corr;
 	}
-	if (tk_x != 298.15 && s_ptr->dw_t)
+	else
+	{
+		if (tk_x != 298.15 && s_ptr->dw_t)
 			Dw *= exp(s_ptr->dw_t / tk_x - s_ptr->dw_t / 298.15);
 
-	s_ptr->dw_corr = Dw * viscos_0_25 / viscos_0;
-	return s_ptr->dw_corr;
+		Dw *= viscos_0_25 / viscos_0;
+	}
+	if (d_v_d)
+		Dw *= pow(viscos_0 / viscos, d_v_d);
+	return Dw;
 }
 /* ---------------------------------------------------------------------- */
 LDBLE Phreeqc::
@@ -287,6 +247,7 @@ calc_SC(void)
 	class species *s_ptr;
 	int i;
 	LDBLE ka, l_z, Dw, ff, sqrt_mu, a, a2, a3, av, v_Cl = 1;
+	SC = 0;
 	sqrt_mu = sqrt(mu_x);
 	bool Falk = false;
 	s_ptr = s_search("H+");
@@ -294,7 +255,6 @@ calc_SC(void)
 		return(0);
 	else if (s_ptr->dw_a3 > 24) Falk = true;
 
-	SC = 0;
 	//LDBLE ta1, ta2, ta3, ta4;
 	//for (i = 0; i < (int)this->s_x.size(); i++)
 	//{
@@ -320,7 +280,10 @@ calc_SC(void)
 				if (correct_Dw)
 					Dw = default_Dw;
 				else
+				{
+					s_x[i]->dw_corr = 0;
 					continue;
+				}
 			}
 			if (s_x[i]->lm < min_dif_LM)
 				continue;
@@ -343,27 +306,6 @@ calc_SC(void)
 			}
 			else
 			{
-				//if (s_x[i]->dw_a2)
-				//	ka = DH_B * s_x[i]->dw_a2 * sqrt_mu / (1 + pow(mu_x, 0.259));
-				//	//ka = DH_B * s_x[i]->dw_a2 * sqrt_mu / (1 + pow(mu_x, 0.75));
-				//else
-				//{
-				//	ka = DH_B * 4.73 * sqrt_mu / (1 + pow(mu_x, 0.259));
-				//	//ka = DH_B * ta1 * sqrt_mu / (1 + pow(mu_x, ta2));
-				//	//ka = DH_B * ta1 * sqrt_mu / (1 + mu_x / ta2);
-				//}
-				//if (s_x[i]->dw_a)
-				//{
-				//	ff = exp(-s_x[i]->dw_a * DH_A * l_z * sqrt_mu / (1 + ka));
-				//	if (print_viscosity && s_x[i]->dw_a_visc)
-				//		ff *= pow((viscos_0 / viscos), s_x[i]->dw_a_visc);
-				//}
-				//else
-				//{
-				//	ff = exp(-1.6 * DH_A * l_z * sqrt_mu / (1 + ka));
-				//	//ff = exp(-ta3 * DH_A * l_z * sqrt_mu / (1 + ka));
-				//}
-				//Dw *= ff;
 				s_ptr = s_x[i];
 				if (print_viscosity)
 				{
@@ -384,6 +326,8 @@ calc_SC(void)
 			}
 
 			Dw *= ff;
+			if (correct_Dw)
+				s_x[i]->dw_corr = Dw;
 			s_x[i]->dw_t_SC = s_x[i]->moles / mass_water_aq_x * l_z * l_z * Dw;
 			SC += s_x[i]->dw_t_SC;
 		}
@@ -416,8 +360,13 @@ calc_SC(void)
 				continue;
 			if ((Dw = s_x[i]->dw) == 0)
 			{
-				if (correct_Dw) Dw = default_Dw; // or charge based...Dw = l_z > 0 ? 1.6e-9 / l_z : 2e-9 / -l_z;
-				else continue;
+				if (correct_Dw)
+					Dw = default_Dw; // or charge based...Dw = l_z > 0 ? 1.6e-9 / l_z : 2e-9 / -l_z;
+				else
+				{
+					s_x[i]->dw_corr = 0;
+					continue;
+				}
 			}
 			if (tk_x != 298.15 && s_x[i]->dw_t)
 				Dw *= exp(s_x[i]->dw_t / tk_x - s_x[i]->dw_t / 298.15);
@@ -496,6 +445,8 @@ calc_SC(void)
 				ff = av * exp(-a * DH_A * l_z * sqrt_mu / (1 + ka));
 
 				Dw *= ff;
+				if (correct_Dw)
+					s_x[i]->dw_corr = Dw;
 				s_x[i]->dw_t_SC = s_x[i]->moles / mass_water_aq_x * l_z * l_z * Dw;
 				SC += s_x[i]->dw_t_SC * 1e3 * Dw_SC;
 			}
@@ -540,7 +491,9 @@ calc_SC(void)
 				//t1 = (Dw - B2 * l_z * sqrt_mu / (1 + ka)) *
 				//	(1 - B1 * sqrt_mu / ((1 + ka) *(1 + ka * sqrt_q + ka * ka / 6))); // S.cm2/eq / (kgw/L)
 				if (av)
-				t1 *= pow(viscos_0 / viscos, av);
+					t1 *= pow(viscos_0 / viscos, av);
+				if (correct_Dw)
+					s_x[i]->dw_corr *= t1 / Dw;
 
 				// fractional contribution in mu, and correct for charge imbalance
 				a2 = 2 / (eq_plus + eq_min);
diff --git a/global_structures.h b/global_structures.h
index e9d82f9d..50aae97a 100644
--- a/global_structures.h
+++ b/global_structures.h
@@ -14,7 +14,7 @@
 #    define NAN nan("1")
 #  endif
 #endif
-#define MISSING -9999.999
+#define MISSING -9999.999            
 #include "NA.h"   /* NA = not available */
 
 #define F_C_MOL 96493.5			/* C/mol or joule/volt-eq */
@@ -712,18 +712,18 @@ public:
 		secondary = NULL;
 		gfw = 0;              // gram formula wt of species
 		z = 0;                // charge of species
-		// tracer diffusion coefficient in water at 25oC, m2/s
-		dw = 0;
-		// correct Dw for temperature: Dw(TK) = Dw(298.15) * exp(dw_t / TK - dw_t / 298.15)
-		dw_t = 0;
+		dw = 0;		// tracer diffusion coefficient in water at 25oC, m2/s
+		dw_t = 0;	// correct Dw for temperature: Dw(TK) = Dw(298.15) * exp(dw_t / TK - dw_t / 298.15)
 		// parms for calc'ng SC = SC0 * exp(-dw_a * z * mu^0.5 / (1 + DH_B * dw_a2 * mu^0.5) / (1 + mu^dw_a3))
+		// with DHO: ka = DH_B * dw_a * (1 + DD(V_apparent)^dw_a2 * sqrt_mu, dw_a3 is a switch, see calc_SC in PBasic
 		dw_a = 0;
 		dw_a2 = 0;
 		dw_a3 = 0;
-		dw_a_visc = 0;   // viscosity correction of SC
+		dw_a_visc = 0;   // exponent in viscosity correction of SC
+		dw_a_v_dif = 0;  // exponent in viscosity correction of D, the diffusion coefficient of the species
 		dw_t_SC = 0;     // contribution to SC, for calc'ng transport number with BASIC
 		dw_t_visc = 0;   // contribution to viscosity
-		dw_corr = 0;	 // dw corrected for TK and mu
+		dw_corr = 0;	 // dw corrected for mu and TK
 		erm_ddl = 0;     // enrichment factor in DDL
 		equiv = 0;       // equivalents in exchange species
 		alk = 0;	     // alkalinity of species, used for cec in exchange
@@ -784,6 +784,7 @@ public:
 	LDBLE dw_a2;
 	LDBLE dw_a3;
 	LDBLE dw_a_visc;
+	LDBLE dw_a_v_dif;
 	LDBLE dw_t_SC;
 	LDBLE dw_t_visc;
 	LDBLE dw_corr;
@@ -1489,6 +1490,8 @@ public:
 		Dwt = 0;
 		// temperature factor for Dw
 		dw_t = 0;
+		// viscosity factor for Dw
+		dw_a_v_dif = 0;
 		// enrichment factor in ddl
 		erm_ddl = 0;
 	}
@@ -1502,6 +1505,7 @@ public:
 	LDBLE z;
 	LDBLE Dwt;
 	LDBLE dw_t;
+	LDBLE dw_a_v_dif;
 	LDBLE erm_ddl;
 };
 
@@ -1517,7 +1521,9 @@ public:
 		count_exch_spec = 0;
 		// total moles of X-, max X- in transport step in sol_D[1], tk
 		exch_total = 0, x_max = 0, tk_x = 0;
-		// (tk_x * viscos_0_25) / (298 * viscos) 
+		// (tk_x * viscos_0_25) / (298 * viscos_0) 
+		viscos_f0 = 0;
+		// (viscos_0) / (298 * viscos) 
 		viscos_f = 0;
 		spec = NULL;
 		spec_size = 0;
@@ -1525,7 +1531,7 @@ public:
 	int count_spec;
 	int count_exch_spec;
 	LDBLE exch_total, x_max, tk_x;
-	LDBLE viscos_f;
+	LDBLE viscos_f0, viscos_f;
 	class spec* spec;
 	int spec_size;
 };
diff --git a/read.cpp b/read.cpp
index a5eed844..24f6c8c5 100644
--- a/read.cpp
+++ b/read.cpp
@@ -5499,9 +5499,9 @@ read_species(void)
 				input_error++;
 				break;
 			}
-			s_ptr->dw_t = 0;  s_ptr->dw_a = 0; s_ptr->dw_a2 = 0; s_ptr->dw_a3 = 0; s_ptr->dw_a_visc = 0;
-			i = sscanf(next_char, SCANFORMAT SCANFORMAT SCANFORMAT SCANFORMAT SCANFORMAT SCANFORMAT, 
-				&s_ptr->dw, &s_ptr->dw_t, &s_ptr->dw_a, &s_ptr->dw_a2, &s_ptr->dw_a_visc, &s_ptr->dw_a3);
+			s_ptr->dw_t = 0;  s_ptr->dw_a = 0; s_ptr->dw_a2 = 0; s_ptr->dw_a3 = 0; s_ptr->dw_a_visc = 0; s_ptr->dw_a_v_dif = 0;
+			i = sscanf(next_char, SCANFORMAT SCANFORMAT SCANFORMAT SCANFORMAT SCANFORMAT SCANFORMAT SCANFORMAT, 
+				&s_ptr->dw, &s_ptr->dw_t, &s_ptr->dw_a, &s_ptr->dw_a2, &s_ptr->dw_a_visc, &s_ptr->dw_a3, &s_ptr->dw_a_v_dif);
 			if (i < 1)
 			{
 				input_error++;
diff --git a/transport.cpp b/transport.cpp
index 31860db9..d6b0535c 100644
--- a/transport.cpp
+++ b/transport.cpp
@@ -115,6 +115,7 @@ transport(void)
 			sol_D[i].count_exch_spec = 0;
 			sol_D[i].exch_total = 0;
 			sol_D[i].x_max = 0;
+			sol_D[i].viscos_f0 = 1.0;
 			sol_D[i].viscos_f = 1.0;
 			sol_D[i].tk_x = 298.15;
 			sol_D[i].spec = NULL;
@@ -1640,14 +1641,14 @@ init_heat_mix(int l_nmix)
 	{
 		if (implicit)
 		{
-			LDBLE viscos_f;
+			LDBLE viscos_f0;
 			l_heat_nmix = l_nmix;
 			for (i = 1; i <= count_cells + 1; i++)
 			{
 				heat_mix_array[i - 1] = heat_mix_array[i] / l_heat_nmix;	/* for implicit, m[i] has mixf with higher cell */
-				viscos_f = sol_D[i - 1].viscos_f * exp(heat_diffc / sol_D[i - 1].tk_x - heat_diffc / 298.15);
-				viscos_f += sol_D[i].viscos_f * exp(heat_diffc / sol_D[i].tk_x - heat_diffc / 298.15);
-				heat_mix_array[i - 1] *= (viscos_f / 2);
+				viscos_f0 = sol_D[i - 1].viscos_f0 * exp(heat_diffc / sol_D[i - 1].tk_x - heat_diffc / 298.15);
+				viscos_f0 += sol_D[i].viscos_f0 * exp(heat_diffc / sol_D[i].tk_x - heat_diffc / 298.15);
+				heat_mix_array[i - 1] *= (viscos_f0 / 2);
 			}
 		}
 		else
@@ -1821,7 +1822,7 @@ fill_spec(int l_cell_no, int ref_cell)
 	class master *master_ptr;
 	LDBLE dum, dum2;
 	LDBLE lm;
-	LDBLE por, por_il, viscos_f, viscos_il_f, viscos;
+	LDBLE por, por_il, viscos_f0, viscos_f, viscos_il_f0, viscos_il_f, viscos;
 	bool x_max_done = false;
 	std::set <std::string> loc_spec_names;
 
@@ -1860,13 +1861,14 @@ fill_spec(int l_cell_no, int ref_cell)
 		sol_D[l_cell_no].spec[i].z = 0.0;
 		sol_D[l_cell_no].spec[i].Dwt = 0.0;
 		sol_D[l_cell_no].spec[i].dw_t = 0.0;
+		sol_D[l_cell_no].spec[i].dw_a_v_dif = 0.0;
 		sol_D[l_cell_no].spec[i].erm_ddl = 0.0;
 		sol_D[l_cell_no].count_exch_spec = sol_D[l_cell_no].count_spec = 0;
 	}
 
 	sol_D[l_cell_no].tk_x = tk_x;
 
-	viscos_f = viscos_il_f = 1.0;
+	viscos_f0 = viscos_il_f0 = viscos_f = viscos_il_f = 1.0;
 	if (l_cell_no == 0)
 	{
 		por = cell_data[1].por;
@@ -1883,10 +1885,10 @@ fill_spec(int l_cell_no, int ref_cell)
 		por_il = cell_data[l_cell_no].por_il;
 	}
 	if (por < multi_Dpor_lim)
-		por = viscos_f = 0.0;
+		por = viscos_f0 = viscos_f = 0.0;
 
 	if (por_il < interlayer_Dpor_lim)
-		por_il = viscos_il_f = 0.0;
+		por_il = viscos_il_f0 = viscos_il_f = 0.0;
 	/*
 	* correct diffusion coefficient for temperature and viscosity, D_T = D_298 * viscos_298 / viscos
 	*   modify viscosity effect: Dw(TK) = Dw(298.15) * exp(dw_t / TK - dw_t / 298.15), SC data from Robinson and Stokes, 1959
@@ -1898,10 +1900,14 @@ fill_spec(int l_cell_no, int ref_cell)
 	/*
 	* put temperature factor in por_factor which corrects for porous medium...
 	*/
-	dum = viscos_0_25 / viscos;
-	viscos_f *= dum;
-	viscos_il_f *= dum;
-	sol_D[l_cell_no].viscos_f = dum;
+	dum = viscos_0_25 / viscos_0;
+	dum2 = viscos_0 / viscos;
+	viscos_f0 *= dum;
+	viscos_il_f0 *= dum;
+	sol_D[l_cell_no].viscos_f0 = dum;
+	viscos_f *= dum2;
+	viscos_il_f *= dum2;
+	sol_D[l_cell_no].viscos_f = dum2;
 
 	count_spec = count_exch_spec = 0;
 	/*
@@ -2002,6 +2008,10 @@ fill_spec(int l_cell_no, int ref_cell)
 					else
 						sol_D[l_cell_no].spec[count_spec].Dwt = s_ptr2->dw * viscos_il_f;
 				}
+				if (s_ptr2->dw_a_v_dif)
+					sol_D[l_cell_no].spec[count_spec].dw_a_v_dif = s_ptr2->dw_a_v_dif;
+				else
+					sol_D[l_cell_no].spec[count_spec].dw_a_v_dif = 0.0;
 
 				//if (implicit) // && name_ret.second && (l_cell_no > 1 || (l_cell_no == 1 && bcon_first != 2)))
 				//{
@@ -2089,22 +2099,29 @@ fill_spec(int l_cell_no, int ref_cell)
 			sol_D[l_cell_no].spec[count_spec].lg = s_ptr->lg;
 			sol_D[l_cell_no].spec[count_spec].z = s_ptr->z;
 			if (s_ptr->dw == 0)
-				sol_D[l_cell_no].spec[count_spec].Dwt = default_Dw * viscos_f;
+				sol_D[l_cell_no].spec[count_spec].Dwt = default_Dw;
 			else
 			{
 				if (s_ptr->dw_t)
 				{
 					sol_D[l_cell_no].spec[count_spec].Dwt = s_ptr->dw *
-						exp(s_ptr->dw_t / tk_x - s_ptr->dw_t / 298.15) * viscos_f;
+						exp(s_ptr->dw_t / tk_x - s_ptr->dw_t / 298.15);
 					sol_D[l_cell_no].spec[count_spec].dw_t = s_ptr->dw_t;
 				}
 				else
-					sol_D[l_cell_no].spec[count_spec].Dwt = s_ptr->dw * viscos_f;
+					sol_D[l_cell_no].spec[count_spec].Dwt = s_ptr->dw;
 			}
+			if (s_ptr->dw_a_v_dif)
+			{
+				sol_D[l_cell_no].spec[count_spec].dw_a_v_dif = s_ptr->dw_a_v_dif;
+				sol_D[l_cell_no].spec[count_spec].Dwt *= pow(viscos_0 / viscos, s_ptr->dw_a_v_dif);
+			}
+			else
+				sol_D[l_cell_no].spec[count_spec].dw_a_v_dif = 0.0;
 			if (correct_Dw)
 			{
 				//calc_SC(); // removed that neutral species are corrected as if z = 1, but is viscosity-dependent
-				sol_D[l_cell_no].spec[count_spec].Dwt = s_ptr->dw_corr * viscos_f;
+				sol_D[l_cell_no].spec[count_spec].Dwt = s_ptr->dw_corr;
 			}
 			if (l_cell_no <= count_cells + 1 && sol_D[l_cell_no].spec[count_spec].Dwt * pow(por, multi_Dn) > diffc_max)
 				diffc_max = sol_D[l_cell_no].spec[count_spec].Dwt * pow(por, multi_Dn);
@@ -4272,7 +4289,11 @@ find_J(int icell, int jcell, LDBLE mixf, LDBLE DDt, int stagnant)
 						{
 							g_i += it_sc->Get_z_gMCD_map()[ct[icell].v_m[k].z];
 						}
-						g_i *= sol_D[icell].spec[i].erm_ddl / ct[icell].visc1;
+						dum = ct[icell].visc1;
+						if (sol_D[icell].spec[i].dw_a_v_dif)
+							dum = pow(dum, sol_D[icell].spec[i].dw_a_v_dif);
+						g_i *= sol_D[icell].spec[i].erm_ddl / dum;
+						//g_i *= sol_D[icell].spec[i].erm_ddl / ct[icell].visc1;
 					}
 					if (dl_aq2)
 					{
@@ -4295,7 +4316,11 @@ find_J(int icell, int jcell, LDBLE mixf, LDBLE DDt, int stagnant)
 								}
 							}
 						}
-						g_j *= sol_D[icell].spec[i].erm_ddl / ct[icell].visc2;
+						dum = ct[icell].visc2;
+						if (sol_D[icell].spec[i].dw_a_v_dif)
+							dum = pow(dum, sol_D[icell].spec[i].dw_a_v_dif);
+						g_j *= sol_D[icell].spec[i].erm_ddl / dum;
+						//g_j *= sol_D[icell].spec[i].erm_ddl / ct[icell].visc2;
 					}
 				}
 
@@ -4305,11 +4330,13 @@ find_J(int icell, int jcell, LDBLE mixf, LDBLE DDt, int stagnant)
 					b_j *= sol_D[icell].spec[i].Dwt;
 				else
 				{
-					dum2 = sol_D[icell].spec[i].Dwt / sol_D[icell].viscos_f;
+					dum2 = sol_D[icell].spec[i].Dwt / sol_D[icell].viscos_f0;
 					dum2 *= exp(sol_D[icell].spec[i].dw_t / sol_D[jcell].tk_x - sol_D[icell].spec[i].dw_t / sol_D[icell].tk_x);
-					dum2 *= sol_D[jcell].viscos_f;
+					dum2 *= sol_D[jcell].viscos_f0;
 					b_j *= dum2;
 				}
+				if (sol_D[icell].spec[i].dw_a_v_dif)
+					b_j *= pow(sol_D[jcell].viscos_f / sol_D[icell].viscos_f, sol_D[icell].spec[i].dw_a_v_dif);
 				calc_b_ij(icell, jcell, k, b_i, b_j, g_i, g_j, f_free_i, f_free_j, stagnant);
 
 				k++;
@@ -4388,7 +4415,11 @@ find_J(int icell, int jcell, LDBLE mixf, LDBLE DDt, int stagnant)
 								}
 							}
 						}
-						g_i *= sol_D[jcell].spec[j].erm_ddl / ct[icell].visc1;
+						dum = ct[icell].visc1;
+						if (sol_D[jcell].spec[j].dw_a_v_dif)
+							dum = pow(dum, sol_D[icell].spec[j].dw_a_v_dif);
+						g_i *= sol_D[jcell].spec[j].erm_ddl / dum;
+						//g_i *= sol_D[jcell].spec[j].erm_ddl / ct[icell].visc1;
 					}
 					if (dl_aq2)
 					{
@@ -4396,7 +4427,12 @@ find_J(int icell, int jcell, LDBLE mixf, LDBLE DDt, int stagnant)
 						{
 							g_j += it_sc->Get_z_gMCD_map()[ct[icell].v_m[k].z];
 						}
-						g_j *= sol_D[jcell].spec[j].erm_ddl / ct[icell].visc2;
+
+						dum = ct[icell].visc2;
+						if (sol_D[jcell].spec[j].dw_a_v_dif)
+							dum = pow(dum, sol_D[jcell].spec[j].dw_a_v_dif);
+						g_j *= sol_D[jcell].spec[j].erm_ddl / dum;
+						//g_j *= sol_D[jcell].spec[j].erm_ddl / ct[icell].visc2;
 					}
 				}
 				b_i = A1;
@@ -4405,11 +4441,14 @@ find_J(int icell, int jcell, LDBLE mixf, LDBLE DDt, int stagnant)
 					b_i *= sol_D[jcell].spec[j].Dwt;
 				else
 				{
-					dum2 = sol_D[jcell].spec[j].Dwt / sol_D[jcell].viscos_f;
+					dum2 = sol_D[jcell].spec[j].Dwt / sol_D[jcell].viscos_f0;
 					dum2 *= exp(sol_D[jcell].spec[j].dw_t / sol_D[icell].tk_x - sol_D[jcell].spec[j].dw_t / sol_D[jcell].tk_x);
-					dum2 *= sol_D[icell].viscos_f;
+					dum2 *= sol_D[icell].viscos_f0;
 					b_i *= dum2;
 				}
+				if (sol_D[icell].spec[i].dw_a_v_dif)
+					b_i *= pow(sol_D[icell].viscos_f / sol_D[jcell].viscos_f, sol_D[icell].spec[i].dw_a_v_dif);
+
 				calc_b_ij(icell, jcell, k, b_i, b_j, g_i, g_j, f_free_i, f_free_j, stagnant);
 
 				k++;
@@ -4482,7 +4521,11 @@ find_J(int icell, int jcell, LDBLE mixf, LDBLE DDt, int stagnant)
 						{
 							g_i += it_sc->Get_z_gMCD_map()[ct[icell].v_m[k].z];
 						}
-						g_i *= sol_D[icell].spec[i].erm_ddl / ct[icell].visc1;
+						dum = ct[icell].visc1;
+						if (sol_D[icell].spec[i].dw_a_v_dif)
+							dum = pow(dum, sol_D[icell].spec[i].dw_a_v_dif);
+						g_i *= sol_D[icell].spec[i].erm_ddl / dum;
+						//g_i *= sol_D[icell].spec[i].erm_ddl / ct[icell].visc1;
 					}
 					if (dl_aq2)
 					{
@@ -4490,7 +4533,11 @@ find_J(int icell, int jcell, LDBLE mixf, LDBLE DDt, int stagnant)
 						{
 							g_j += it_sc->Get_z_gMCD_map()[ct[icell].v_m[k].z];
 						}
-						g_j *= sol_D[jcell].spec[j].erm_ddl / ct[icell].visc2;
+						dum = ct[icell].visc2;
+						if (sol_D[jcell].spec[j].dw_a_v_dif)
+							dum = pow(dum, sol_D[jcell].spec[j].dw_a_v_dif);
+						g_j *= sol_D[jcell].spec[j].erm_ddl / dum;
+						//g_j *= sol_D[jcell].spec[j].erm_ddl / ct[icell].visc2;
 					}
 				}
 				b_i = A1 * sol_D[icell].spec[i].Dwt;
@@ -4874,12 +4921,11 @@ Step (from cell 1 to count_cells + 1):
 	LDBLE lav, A_ij, por, Dp1, Dp2;
 	cxxMix * mix_ptr;
 	cxxSurface *surface_ptr1, *surface_ptr2;
-	LDBLE viscos_f;
+	LDBLE viscos_f0;
 	/*
 	* temperature and viscosity correction for MCD coefficient, D_T = D_298 * viscos_298 / viscos
 	*/
-	viscos_f = viscos_0;
-	viscos_f = viscos_0_25 / viscos_f;
+	viscos_f0 = viscos_0_25 / viscos_0;
 
 	//n1 = 0;
 	//n2 = n1 + 1;
@@ -5089,7 +5135,7 @@ Step (from cell 1 to count_cells + 1):
 							Dp2 = (Dp2 + Dp1) / 2;
 
 						/* and the mixing factor... */
-						mcd_mixf = Dp2 * viscos_f * A_ij * DDt / lav;
+						mcd_mixf = Dp2 * viscos_f0 * A_ij * DDt / lav;
 					}
 					mixf = mixf_store + mcd_mixf;
 
@@ -5165,7 +5211,7 @@ Step (from cell 1 to count_cells + 1):
 							Dp1 = (Dp1 + Dp2) / 2;
 
 						/* and the mixing factor... */
-						mcd_mixf = Dp1 * viscos_f * A_ij * DDt / lav;
+						mcd_mixf = Dp1 * viscos_f0 * A_ij * DDt / lav;
 					}
 					mixf = mixf_store + mcd_mixf;
 
@@ -5545,12 +5591,11 @@ diff_stag_surf(int mobile_cell)
 	LDBLE Dp1, Dp2;
 	cxxMix *mix_ptr;
 	cxxSurface *surface_ptr1, *surface_ptr2;
-	LDBLE viscos_f;
+	LDBLE viscos_f0;
 	/*
 	* temperature and viscosity correction for MCD coefficient, D_T = D_298 * Tk * viscos_298 / (298 * viscos)
 	*/
-	viscos_f = viscos_0;
-	viscos_f = viscos_0_25 / viscos_f;
+	viscos_f0 = viscos_0_25 / viscos_0;
 
 	cxxSurface surface_n1, surface_n2;
 	cxxSurface *surface_n1_ptr = &surface_n1;
@@ -5698,7 +5743,7 @@ diff_stag_surf(int mobile_cell)
 					if (multi_Dflag)
 					{
 						Dp2 = comp_k_ptr->Get_Dw() *
-							pow(cell_data[i2].por, multi_Dn) * viscos_f;
+							pow(cell_data[i2].por, multi_Dn) * viscos_f0;
 						Dp1 = 0;
 						if (surf1)
 						{
@@ -5708,7 +5753,7 @@ diff_stag_surf(int mobile_cell)
 								if (strcmp(comp_k1_ptr->Get_formula().c_str(),
 									comp_k_ptr->Get_formula().c_str()) != 0)
 									continue;
-								Dp1 = comp_k1_ptr->Get_Dw() * pow(cell_data[i1].por, multi_Dn) * viscos_f;
+								Dp1 = comp_k1_ptr->Get_Dw() * pow(cell_data[i1].por, multi_Dn) * viscos_f0;
 								break;
 							}
 						}
@@ -5757,7 +5802,7 @@ diff_stag_surf(int mobile_cell)
 					/* find diffusion coefficients of surfaces... */
 					if (multi_Dflag)
 					{
-						Dp1 = comp_k_ptr->Get_Dw() * pow(cell_data[i1].por, multi_Dn) * viscos_f;
+						Dp1 = comp_k_ptr->Get_Dw() * pow(cell_data[i1].por, multi_Dn) * viscos_f0;
 
 						Dp2 = 0;
 						if (surf2)
@@ -5768,7 +5813,7 @@ diff_stag_surf(int mobile_cell)
 								if (strcmp(comp_k1_ptr->Get_formula().c_str(),
 									comp_k_ptr->Get_formula().c_str()) != 0)
 									continue;
-								Dp2 = comp_k1_ptr->Get_Dw() * pow(cell_data[i2].por, multi_Dn) * viscos_f;
+								Dp2 = comp_k1_ptr->Get_Dw() * pow(cell_data[i2].por, multi_Dn) * viscos_f0;
 								break;
 							}
 						}
@@ -6121,7 +6166,7 @@ viscosity(cxxSurface *surf_ptr)
 					t2 = -1;
 				t3 = (s_x[i]->Jones_Dole[3] * exp(-s_x[i]->Jones_Dole[4] * tc)) *
 					t1 * (pow(l_mu_x, s_x[i]->Jones_Dole[5])*(1 + t2) + pow(t1 * f_z, s_x[i]->Jones_Dole[5])) / (2 + t2);
-				if (t3 < -1e-5) // add this check
+				if (t3 < -1e-5)
 					t3 = 0;
 				Dc += t3;
 				if (!surf_ptr) s_x[i]->dw_t_visc = dw_t_visc + t3;
@@ -6186,10 +6231,10 @@ viscosity(cxxSurface *surf_ptr)
 			V_an /= m_an;
 		if (!V_Cl)
 			V_Cl = calc_vm_Cl();
-		if (V_an)
+		if (V_an && V_Cl)
 			fan = 2 - V_an / V_Cl;
-		//else
-		//	fan = 1;
+		else
+			fan = 1;
 		if (Dc < 0) 
 			Dc = 0; // provisional...
 		viscos += viscos_0 * fan * (Bc + Dc);

From 47ace2e02e76a5e1e39a23583d47ed4f00794093 Mon Sep 17 00:00:00 2001
From: "Charlton, Scott R" <charlton@usgs.gov>
Date: Thu, 18 Apr 2024 13:10:26 -0600
Subject: [PATCH 141/384] Changed examples/ex21 encoding to UTF-8

---
 ex21 | 6 +++---
 1 file changed, 3 insertions(+), 3 deletions(-)

diff --git a/ex21 b/ex21
index 61947398..8b043549 100644
--- a/ex21
+++ b/ex21
@@ -82,7 +82,7 @@ USER_PUNCH
 # 140  CEC = 0.12 * rho_b_eps   # CEC / (eq/L porewater)
  # adapted for the harmonic mean calc's in version 3.4.2
 140  CEC = 0.09 * rho_b_eps   # CEC / (eq/L porewater)
-150  A_por = 37e3 * rho_b_eps # pore surface area / (m�/L porewater)
+150  A_por = 37e3 * rho_b_eps # pore surface area / (m²/L porewater)
 151  correct_$  = ' false'
 # 152  correct_$ =  ' true' # if 'true' correct the co-ion concentrations in the Donnan volume
 
@@ -106,7 +106,7 @@ USER_PUNCH
 310  READ profile_y2$(1), profile_y2$(2), profile_y2$(3), profile_y2$(4)
 
      # Define model parameters...
-350  Dw = 2.5e-9              # default tracer diffusion coefficient / (m�/s)
+350  Dw = 2.5e-9              # default tracer diffusion coefficient / (m²/s)
 360  nfilt1 = 1               # number of cells in filter 1
 370  nfilt2 = 1               # number of cells in filter 2
 380  nclay = 11               # number of clay cells
@@ -201,7 +201,7 @@ USER_PUNCH
 
      # Define mixing factors for the diffusive flux between cells 1 and 2:
      #    J_12 = -2 * Dw / (x_1 / g_1 + x_2 / g_2) * (c_2 - c_1)
-     # Multiply with dt * A / (V = 1e-3 m�).  (Actual volumes are given with SOLUTION; -water)
+     # Multiply with dt * A / (V = 1e-3 m³).  (Actual volumes are given with SOLUTION; -water)
      # Use harmonic mean: g_1 = por_1 / G_1, g_2 = por_2 / G_2, x_1 = Delta(x_1), etc.
 1400 IF nfilt1 > 0 THEN gf1 = por_filter1 / G_filter1
 1410 IF nfilt2 > 0 THEN gf2 = por_filter2 / G_filter2

From a9d1de8fa2842e839fabadc1f4a49fe3afb23ab1 Mon Sep 17 00:00:00 2001
From: "Charlton, Scott R" <charlton@usgs.gov>
Date: Thu, 18 Apr 2024 13:41:57 -0600
Subject: [PATCH 142/384] Updated output files (from windows)

---
 ex1.out     |   321 +-
 ex10.out    |    39 +-
 ex11.out    |    11 +-
 ex11trn.sel |   172 +-
 ex12.out    |     1 +
 ex12.sel    |   124 +-
 ex12a.out   |     1 +
 ex12a.sel   |    90 +-
 ex13a.out   |     7 +-
 ex13ac.out  |     7 +-
 ex13b.out   |     7 +-
 ex13c.out   |     7 +-
 ex14.out    |   497 +-
 ex14.sel    |   402 +-
 ex16.out    |   143 +-
 ex17.out    |    28 +-
 ex17b.out   |   360 +-
 ex18.out    |   303 +-
 ex19.out    |     1 +
 ex19b.out   |     1 +
 ex2.out     |  1221 ++--
 ex2.sel     |    80 +-
 ex20a.out   |    78 +-
 ex20b.out   | 16334 +++++++++++++++++++++++++-------------------------
 ex21.out    |    19 +-
 ex22.out    |  4008 +++++++------
 ex2b.out    |     1 +
 ex3.out     |   665 +-
 ex4.out     |   181 +-
 ex5.out     |   913 +--
 ex5.sel     |    10 +-
 ex6.out     |   201 +-
 ex6A-B.sel  |    24 +-
 ex7.out     |   197 +-
 ex7.sel     |     6 +-
 ex8.out     |   205 +-
 ex8.sel     |     6 +-
 ex9.out     |    47 +-
 38 files changed, 13375 insertions(+), 13343 deletions(-)

diff --git a/ex1.out b/ex1.out
index be4a317d..0b4be6c4 100644
--- a/ex1.out
+++ b/ex1.out
@@ -13,6 +13,7 @@ Reading data base.
 	EXCHANGE_SPECIES
 	SURFACE_MASTER_SPECIES
 	SURFACE_SPECIES
+	CALCULATE_VALUES
 	RATES
 	END
 ------------------------------------
@@ -111,7 +112,7 @@ Initial solution 1.	SEAWATER FROM NORDSTROM AND OTHERS (1979)
 	N(-3)             1.724e-06   1.724e-06
 	N(5)              4.847e-06   4.847e-06
 	Na                4.854e-01   4.854e-01
-	O(0)              4.377e-04   4.377e-04  Equilibrium with O2(g)
+	O(0)              4.381e-04   4.381e-04  Equilibrium with O2(g)
 	S(6)              2.926e-02   2.926e-02
 	Si                7.382e-05   7.382e-05
 	U                 1.437e-08   1.437e-08
@@ -120,27 +121,27 @@ Initial solution 1.	SEAWATER FROM NORDSTROM AND OTHERS (1979)
 
                                        pH  =   8.220    
                                        pe  =   8.451    
-      Specific Conductance (µS/cm,  25°C)  = 52731
-                          Density (g/cm³)  =   1.02327
-                               Volume (L)  =   1.01279
-                        Viscosity (mPa s)  =   0.95702
+      Specific Conductance (µS/cm,  25°C)  = 52855
+                          Density (g/cm³)  =   1.02328
+                               Volume (L)  =   1.01278
+                        Viscosity (mPa s)  =   0.96027
                         Activity of water  =   0.981
-                 Ionic strength (mol/kgw)  =   6.741e-01
+                 Ionic strength (mol/kgw)  =   6.704e-01
                        Mass of water (kg)  =   1.000e+00
-                    Total carbon (mol/kg)  =   2.239e-03
-                       Total CO2 (mol/kg)  =   2.239e-03
+                    Total carbon (mol/kg)  =   2.240e-03
+                       Total CO2 (mol/kg)  =   2.240e-03
                          Temperature (°C)  =  25.00
                   Electrical balance (eq)  =   7.936e-04
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.07
                                Iterations  =   7
                                   Total H  = 1.110148e+02
-                                  Total O  = 5.563071e+01
+                                  Total O  = 5.563072e+01
 
 ---------------------------------Redox couples---------------------------------
 
 	Redox couple             pe  Eh (volts)
 
-	N(-3)/N(5)           4.6754      0.2766
+	N(-3)/N(5)           4.6747      0.2765
 	O(-2)/O(0)          12.4061      0.7339
 
 ----------------------------Distribution of species----------------------------
@@ -148,182 +149,184 @@ Initial solution 1.	SEAWATER FROM NORDSTROM AND OTHERS (1979)
                                                Log       Log       Log    mole V
    Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
-   OH-             2.705e-06   1.647e-06    -5.568    -5.783    -0.215     -2.63
-   H+              7.983e-09   6.026e-09    -8.098    -8.220    -0.122      0.00
-   H2O             5.551e+01   9.806e-01     1.744    -0.009     0.000     18.07
-C(4)          2.239e-03
-   HCO3-           1.572e-03   1.062e-03    -2.804    -2.974    -0.170     26.61
-   MgHCO3+         2.743e-04   1.725e-04    -3.562    -3.763    -0.201      5.82
-   NaHCO3          1.700e-04   2.429e-04    -3.770    -3.615     0.155     28.00
-   MgCO3           9.375e-05   1.095e-04    -4.028    -3.961     0.067    -17.09
-   CaHCO3+         4.751e-05   3.287e-05    -4.323    -4.483    -0.160      9.96
-   CO3-2           3.972e-05   8.263e-06    -4.401    -5.083    -0.682     -0.40
-   CaCO3           2.884e-05   3.369e-05    -4.540    -4.473     0.067    -14.60
-   CO2             1.324e-05   1.467e-05    -4.878    -4.834     0.044     34.43
-   UO2(CO3)3-4     1.262e-08   1.180e-10    -7.899    -9.928    -2.029     (0)  
-   UO2(CO3)2-2     1.746e-09   5.430e-10    -8.758    -9.265    -0.507     (0)  
-   MnCO3           2.699e-10   3.153e-10    -9.569    -9.501     0.067     (0)  
-   MnHCO3+         6.852e-11   4.545e-11   -10.164   -10.342    -0.178     (0)  
-   UO2CO3          6.874e-12   8.028e-12   -11.163   -11.095     0.067     (0)  
-   (CO2)2          3.382e-12   3.949e-12   -11.471   -11.403     0.067     68.87
-   FeCO3           1.902e-20   2.222e-20   -19.721   -19.653     0.067     (0)  
-   FeHCO3+         1.593e-20   1.190e-20   -19.798   -19.924    -0.127     (0)  
+   OH-             2.703e-06   1.647e-06    -5.568    -5.783    -0.215     -2.64
+   H+              7.981e-09   6.026e-09    -8.098    -8.220    -0.122      0.00
+   H2O             5.551e+01   9.806e-01     1.744    -0.008     0.000     18.07
+C(4)          2.240e-03
+   HCO3-           1.520e-03   1.027e-03    -2.818    -2.988    -0.170     25.99
+   MgHCO3+         2.745e-04   1.727e-04    -3.562    -3.763    -0.201      5.82
+   NaHCO3          2.221e-04   3.024e-04    -3.653    -3.519     0.134     31.73
+   MgCO3           9.394e-05   1.096e-04    -4.027    -3.960     0.067    -17.09
+   CaHCO3+         4.703e-05   3.256e-05    -4.328    -4.487    -0.160      9.96
+   CO3-2           3.835e-05   7.992e-06    -4.416    -5.097    -0.681     -0.52
+   CaCO3           2.859e-05   3.336e-05    -4.544    -4.477     0.067    -14.60
+   CO2             1.281e-05   1.419e-05    -4.892    -4.848     0.044     34.43
+   KHCO3           2.929e-06   2.972e-06    -5.533    -5.527     0.006     41.03
+   UO2(CO3)3-4     1.257e-08   1.167e-10    -7.901    -9.933    -2.032     (0)  
+   UO2(CO3)2-2     1.788e-09   5.550e-10    -8.748    -9.256    -0.508     (0)  
+   MnCO3           2.657e-10   3.100e-10    -9.576    -9.509     0.067     (0)  
+   MnHCO3+         6.735e-11   4.469e-11   -10.172   -10.350    -0.178     (0)  
+   UO2CO3          7.271e-12   8.484e-12   -11.138   -11.071     0.067     (0)  
+   (CO2)2          3.166e-12   3.694e-12   -11.500   -11.432     0.067     68.87
+   FeCO3           1.840e-20   2.147e-20   -19.735   -19.668     0.067     (0)  
+   FeHCO3+         1.541e-20   1.150e-20   -19.812   -19.939    -0.127     (0)  
 Ca            1.066e-02
-   Ca+2            9.706e-03   2.427e-03    -2.013    -2.615    -0.602    -16.70
-   CaSO4           8.788e-04   1.026e-03    -3.056    -2.989     0.067      7.50
-   CaHCO3+         4.751e-05   3.287e-05    -4.323    -4.483    -0.160      9.96
-   CaCO3           2.884e-05   3.369e-05    -4.540    -4.473     0.067    -14.60
-   CaOH+           8.777e-08   6.554e-08    -7.057    -7.183    -0.127     (0)  
-   CaHSO4+         5.444e-11   4.065e-11   -10.264   -10.391    -0.127     (0)  
+   Ca+2            9.933e-03   2.485e-03    -2.003    -2.605    -0.602    -16.70
+   CaSO4           6.518e-04   7.606e-04    -3.186    -3.119     0.067      7.50
+   CaHCO3+         4.703e-05   3.256e-05    -4.328    -4.487    -0.160      9.96
+   CaCO3           2.859e-05   3.336e-05    -4.544    -4.477     0.067    -14.60
+   CaOH+           8.992e-08   6.712e-08    -7.046    -7.173    -0.127     (0)  
+   CaHSO4+         4.036e-11   3.012e-11   -10.394   -10.521    -0.127     (0)  
 Cl            5.657e-01
-   Cl-             5.657e-01   3.568e-01    -0.247    -0.448    -0.200     18.79
-   MnCl+           1.053e-09   6.982e-10    -8.978    -9.156    -0.178     -2.79
-   HCl             3.826e-10   7.407e-10    -9.417    -9.130     0.287     (0)  
-   MnCl2           9.313e-11   1.088e-10   -10.031    -9.964     0.067     85.89
-   MnCl3-          1.612e-11   1.069e-11   -10.793   -10.971    -0.178     45.79
-   FeCl+2          1.518e-18   2.939e-19   -17.819   -18.532    -0.713     (0)  
-   FeCl2+          7.062e-19   4.684e-19   -18.151   -18.329    -0.178     (0)  
-   FeCl+           7.393e-20   5.521e-20   -19.131   -19.258    -0.127     (0)  
-   FeCl3           1.431e-20   1.671e-20   -19.844   -19.777     0.067     (0)  
-Fe(2)         6.471e-19
-   Fe+2            4.889e-19   1.121e-19   -18.311   -18.950    -0.640    -20.71
-   FeCl+           7.393e-20   5.521e-20   -19.131   -19.258    -0.127     (0)  
-   FeSO4           4.059e-20   4.740e-20   -19.392   -19.324     0.067     18.97
-   FeCO3           1.902e-20   2.222e-20   -19.721   -19.653     0.067     (0)  
-   FeHCO3+         1.593e-20   1.190e-20   -19.798   -19.924    -0.127     (0)  
-   FeOH+           8.696e-21   5.768e-21   -20.061   -20.239    -0.178     (0)  
-   Fe(OH)2         6.840e-24   7.989e-24   -23.165   -23.098     0.067     (0)  
-   Fe(OH)3-        7.282e-26   4.830e-26   -25.138   -25.316    -0.178     (0)  
-   FeHSO4+         2.514e-27   1.877e-27   -26.600   -26.726    -0.127     (0)  
+   Cl-             5.657e-01   3.570e-01    -0.247    -0.447    -0.200     18.79
+   MnCl+           1.070e-09   7.103e-10    -8.970    -9.149    -0.178     -2.79
+   HCl             3.842e-10   7.411e-10    -9.415    -9.130     0.285     (0)  
+   MnCl2           9.486e-11   1.107e-10   -10.023    -9.956     0.067     85.89
+   MnCl3-          1.640e-11   1.089e-11   -10.785   -10.963    -0.178     45.78
+   FeCl+2          1.515e-18   2.938e-19   -17.820   -18.532    -0.712     (0)  
+   FeCl2+          7.061e-19   4.686e-19   -18.151   -18.329    -0.178     (0)  
+   FeCl+           7.395e-20   5.520e-20   -19.131   -19.258    -0.127     (0)  
+   FeCl3           1.434e-20   1.673e-20   -19.844   -19.777     0.067     (0)  
+Fe(2)         6.337e-19
+   Fe+2            4.878e-19   1.120e-19   -18.312   -18.951    -0.639    -20.72
+   FeCl+           7.395e-20   5.520e-20   -19.131   -19.258    -0.127     (0)  
+   FeSO4           2.938e-20   3.428e-20   -19.532   -19.465     0.067     18.97
+   FeCO3           1.840e-20   2.147e-20   -19.735   -19.668     0.067     (0)  
+   FeHCO3+         1.541e-20   1.150e-20   -19.812   -19.939    -0.127     (0)  
+   FeOH+           8.686e-21   5.764e-21   -20.061   -20.239    -0.178     (0)  
+   Fe(OH)2         6.842e-24   7.984e-24   -23.165   -23.098     0.067     (0)  
+   Fe(OH)3-        7.275e-26   4.828e-26   -25.138   -25.316    -0.178     (0)  
+   FeHSO4+         1.819e-27   1.358e-27   -26.740   -26.867    -0.127     (0)  
 Fe(3)         3.711e-08
-   Fe(OH)3         2.771e-08   3.237e-08    -7.557    -7.490     0.067     (0)  
-   Fe(OH)4-        7.113e-09   4.804e-09    -8.148    -8.318    -0.170     (0)  
-   Fe(OH)2+        2.286e-09   1.544e-09    -8.641    -8.811    -0.170     (0)  
-   FeOH+2          1.480e-13   2.865e-14   -12.830   -13.543    -0.713     (0)  
-   FeCl+2          1.518e-18   2.939e-19   -17.819   -18.532    -0.713     (0)  
-   FeSO4+          1.072e-18   7.111e-19   -17.970   -18.148    -0.178     (0)  
-   FeCl2+          7.062e-19   4.684e-19   -18.151   -18.329    -0.178     (0)  
-   Fe+3            3.430e-19   2.727e-20   -18.465   -19.564    -1.100     (0)  
-   Fe(SO4)2-       4.955e-20   3.700e-20   -19.305   -19.432    -0.127     (0)  
-   FeCl3           1.431e-20   1.671e-20   -19.844   -19.777     0.067     (0)  
-   Fe2(OH)2+4      2.362e-24   2.210e-26   -23.627   -25.656    -2.029     (0)  
-   FeHSO4+2        3.689e-26   1.147e-26   -25.433   -25.940    -0.507     (0)  
-   Fe3(OH)4+5      1.055e-29   7.127e-33   -28.977   -32.147    -3.170     (0)  
+   Fe(OH)3         2.772e-08   3.235e-08    -7.557    -7.490     0.067     (0)  
+   Fe(OH)4-        7.107e-09   4.802e-09    -8.148    -8.319    -0.170     (0)  
+   Fe(OH)2+        2.284e-09   1.543e-09    -8.641    -8.812    -0.170     (0)  
+   FeOH+2          1.477e-13   2.863e-14   -12.831   -13.543    -0.712     (0)  
+   FeCl+2          1.515e-18   2.938e-19   -17.820   -18.532    -0.712     (0)  
+   FeSO4+          7.749e-19   5.142e-19   -18.111   -18.289    -0.178     (0)  
+   FeCl2+          7.061e-19   4.686e-19   -18.151   -18.329    -0.178     (0)  
+   Fe+3            3.420e-19   2.725e-20   -18.466   -19.565    -1.099     (0)  
+   Fe(SO4)2-       2.594e-20   1.936e-20   -19.586   -19.713    -0.127     (0)  
+   FeCl3           1.434e-20   1.673e-20   -19.844   -19.777     0.067     (0)  
+   Fe2(OH)2+4      2.378e-24   2.207e-26   -23.624   -25.656    -2.032     (0)  
+   FeHSO4+2        2.673e-26   8.297e-27   -25.573   -26.081    -0.508     (0)  
+   Fe3(OH)4+5      1.066e-29   7.114e-33   -28.972   -32.148    -3.176     (0)  
 H(0)          0.000e+00
-   H2              0.000e+00   0.000e+00   -44.470   -44.402     0.067     28.61
+   H2              0.000e+00   0.000e+00   -44.469   -44.402     0.067     28.61
 K             1.058e-02
-   K+              1.043e-02   6.501e-03    -1.982    -2.187    -0.205      9.66
-   KSO4-           1.471e-04   5.683e-05    -3.832    -4.245    -0.413     32.21
+   K+              1.039e-02   6.478e-03    -1.983    -2.189    -0.205      9.66
+   KSO4-           1.873e-04   1.697e-04    -3.728    -3.770    -0.043     11.35
+   KHCO3           2.929e-06   2.972e-06    -5.533    -5.527     0.006     41.03
 Mg            5.507e-02
-   Mg+2            4.811e-02   1.389e-02    -1.318    -1.857    -0.540    -20.41
-   MgSO4           6.339e-03   8.646e-03    -2.198    -2.063     0.135     -0.83
-   MgHCO3+         2.743e-04   1.725e-04    -3.562    -3.763    -0.201      5.82
-   Mg(SO4)2-2      2.394e-04   6.773e-05    -3.621    -4.169    -0.548     48.54
-   MgCO3           9.375e-05   1.095e-04    -4.028    -3.961     0.067    -17.09
-   MgOH+           1.164e-05   8.204e-06    -4.934    -5.086    -0.152     (0)  
+   Mg+2            4.980e-02   1.437e-02    -1.303    -1.842    -0.540    -20.42
+   MgSO4           4.757e-03   6.477e-03    -2.323    -2.189     0.134     -7.92
+   MgHCO3+         2.745e-04   1.727e-04    -3.562    -3.763    -0.201      5.82
+   Mg(SO4)2-2      1.297e-04   3.672e-05    -3.887    -4.435    -0.548     32.91
+   MgCO3           9.394e-05   1.096e-04    -4.027    -3.960     0.067    -17.09
+   MgOH+           1.205e-05   8.493e-06    -4.919    -5.071    -0.152     (0)  
 Mn(2)         3.773e-09
-   Mn+2            2.095e-09   4.803e-10    -8.679    -9.318    -0.640    -16.36
-   MnCl+           1.053e-09   6.982e-10    -8.978    -9.156    -0.178     -2.79
-   MnCO3           2.699e-10   3.153e-10    -9.569    -9.501     0.067     (0)  
-   MnSO4           1.739e-10   2.031e-10    -9.760    -9.692     0.067     22.54
-   MnCl2           9.313e-11   1.088e-10   -10.031    -9.964     0.067     85.89
-   MnHCO3+         6.852e-11   4.545e-11   -10.164   -10.342    -0.178     (0)  
-   MnCl3-          1.612e-11   1.069e-11   -10.793   -10.971    -0.178     45.79
-   MnOH+           3.029e-12   2.009e-12   -11.519   -11.697    -0.178     (0)  
-   Mn(OH)3-        4.946e-20   3.281e-20   -19.306   -19.484    -0.178     (0)  
-   Mn(NO3)2        1.325e-20   1.548e-20   -19.878   -19.810     0.067     41.04
-Mn(3)         5.274e-26
-   Mn+3            5.274e-26   4.193e-27   -25.278   -26.377    -1.100     (0)  
+   Mn+2            2.127e-09   4.883e-10    -8.672    -9.311    -0.639    -16.37
+   MnCl+           1.070e-09   7.103e-10    -8.970    -9.149    -0.178     -2.79
+   MnCO3           2.657e-10   3.100e-10    -9.576    -9.509     0.067     (0)  
+   MnSO4           1.281e-10   1.495e-10    -9.893    -9.825     0.067     22.54
+   MnCl2           9.486e-11   1.107e-10   -10.023    -9.956     0.067     85.89
+   MnHCO3+         6.735e-11   4.469e-11   -10.172   -10.350    -0.178     (0)  
+   MnCl3-          1.640e-11   1.089e-11   -10.785   -10.963    -0.178     45.78
+   MnOH+           3.078e-12   2.043e-12   -11.512   -11.690    -0.178     (0)  
+   Mn(OH)3-        5.027e-20   3.336e-20   -19.299   -19.477    -0.178     (0)  
+   Mn(NO3)2        1.350e-20   1.576e-20   -19.870   -19.802     0.067     41.04
+Mn(3)         5.351e-26
+   Mn+3            5.351e-26   4.263e-27   -25.272   -26.370    -1.099     (0)  
 N(-3)         1.724e-06
-   NH4+            1.597e-06   8.981e-07    -5.797    -6.047    -0.250     18.44
-   NH3             7.272e-08   8.494e-08    -7.138    -7.071     0.067     24.42
-   NH4SO4-         5.343e-08   2.752e-08    -7.272    -7.560    -0.288     40.39
+   NH4+            1.618e-06   9.103e-07    -5.791    -6.041    -0.250     18.48
+   NH3             7.378e-08   8.610e-08    -7.132    -7.065     0.067     24.42
+   NH4SO4-         3.206e-08   2.000e-08    -7.494    -7.699    -0.205     18.66
 N(5)          4.847e-06
-   NO3-            4.847e-06   2.845e-06    -5.314    -5.546    -0.231     30.29
-   Mn(NO3)2        1.325e-20   1.548e-20   -19.878   -19.810     0.067     41.04
+   NO3-            4.847e-06   2.847e-06    -5.314    -5.546    -0.231     30.29
+   Mn(NO3)2        1.350e-20   1.576e-20   -19.870   -19.802     0.067     41.04
 Na            4.854e-01
-   Na+             4.769e-01   3.422e-01    -0.322    -0.466    -0.144     -0.50
-   NaSO4-          8.339e-03   3.180e-03    -2.079    -2.498    -0.419     20.67
-   NaHCO3          1.700e-04   2.429e-04    -3.770    -3.615     0.155     28.00
-   NaOH            4.827e-17   5.637e-17   -16.316   -16.249     0.067     (0)  
-O(0)          4.377e-04
-   O2              2.189e-04   2.556e-04    -3.660    -3.592     0.067     30.40
+   Na+             4.712e-01   3.381e-01    -0.327    -0.471    -0.144     -0.51
+   NaSO4-          1.396e-02   9.474e-03    -1.855    -2.023    -0.168      8.22
+   NaHCO3          2.221e-04   3.024e-04    -3.653    -3.519     0.134     31.73
+   NaOH            4.773e-17   5.570e-17   -16.321   -16.254     0.067     (0)  
+O(0)          4.381e-04
+   O2              2.190e-04   2.556e-04    -3.659    -3.592     0.067     30.40
 S(6)          2.926e-02
-   SO4-2           1.307e-02   2.378e-03    -1.884    -2.624    -0.740     17.77
-   NaSO4-          8.339e-03   3.180e-03    -2.079    -2.498    -0.419     20.67
-   MgSO4           6.339e-03   8.646e-03    -2.198    -2.063     0.135     -0.83
-   CaSO4           8.788e-04   1.026e-03    -3.056    -2.989     0.067      7.50
-   Mg(SO4)2-2      2.394e-04   6.773e-05    -3.621    -4.169    -0.548     48.54
-   KSO4-           1.471e-04   5.683e-05    -3.832    -4.245    -0.413     32.21
-   NH4SO4-         5.343e-08   2.752e-08    -7.272    -7.560    -0.288     40.39
-   HSO4-           1.866e-09   1.393e-09    -8.729    -8.856    -0.127     40.96
-   MnSO4           1.739e-10   2.031e-10    -9.760    -9.692     0.067     22.54
-   CaHSO4+         5.444e-11   4.065e-11   -10.264   -10.391    -0.127     (0)  
-   FeSO4+          1.072e-18   7.111e-19   -17.970   -18.148    -0.178     (0)  
-   Fe(SO4)2-       4.955e-20   3.700e-20   -19.305   -19.432    -0.127     (0)  
-   FeSO4           4.059e-20   4.740e-20   -19.392   -19.324     0.067     18.97
-   FeHSO4+2        3.689e-26   1.147e-26   -25.433   -25.940    -0.507     (0)  
-   FeHSO4+         2.514e-27   1.877e-27   -26.600   -26.726    -0.127     (0)  
+   NaSO4-          1.396e-02   9.474e-03    -1.855    -2.023    -0.168      8.22
+   SO4-2           9.440e-03   1.721e-03    -2.025    -2.764    -0.739     38.41
+   MgSO4           4.757e-03   6.477e-03    -2.323    -2.189     0.134     -7.92
+   CaSO4           6.518e-04   7.606e-04    -3.186    -3.119     0.067      7.50
+   KSO4-           1.873e-04   1.697e-04    -3.728    -3.770    -0.043     11.35
+   Mg(SO4)2-2      1.297e-04   3.672e-05    -3.887    -4.435    -0.548     32.91
+   NH4SO4-         3.206e-08   2.000e-08    -7.494    -7.699    -0.205     18.66
+   HSO4-           1.351e-09   1.008e-09    -8.869    -8.996    -0.127     40.96
+   MnSO4           1.281e-10   1.495e-10    -9.893    -9.825     0.067     22.54
+   CaHSO4+         4.036e-11   3.012e-11   -10.394   -10.521    -0.127     (0)  
+   FeSO4+          7.749e-19   5.142e-19   -18.111   -18.289    -0.178     (0)  
+   FeSO4           2.938e-20   3.428e-20   -19.532   -19.465     0.067     18.97
+   Fe(SO4)2-       2.594e-20   1.936e-20   -19.586   -19.713    -0.127     (0)  
+   FeHSO4+2        2.673e-26   8.297e-27   -25.573   -26.081    -0.508     (0)  
+   FeHSO4+         1.819e-27   1.358e-27   -26.740   -26.867    -0.127     (0)  
 Si            7.382e-05
-   H4SiO4          7.061e-05   8.247e-05    -4.151    -4.084     0.067     52.08
-   H3SiO4-         3.209e-06   2.018e-06    -5.494    -5.695    -0.201     28.72
-   H2SiO4-2        1.095e-10   2.278e-11    -9.961   -10.642    -0.682     (0)  
-U(4)          9.204e-22
-   U(OH)5-         9.202e-22   6.872e-22   -21.036   -21.163    -0.127     (0)  
-   U(OH)4          1.470e-25   1.716e-25   -24.833   -24.765     0.067     (0)  
-   U+4             0.000e+00   0.000e+00   -47.044   -49.073    -2.029     (0)  
-U(5)          1.445e-18
-   UO2+            1.445e-18   1.079e-18   -17.840   -17.967    -0.127     (0)  
+   H4SiO4          7.062e-05   8.241e-05    -4.151    -4.084     0.067     52.08
+   H3SiO4-         3.205e-06   2.017e-06    -5.494    -5.695    -0.201     28.72
+   H2SiO4-2        1.092e-10   2.276e-11    -9.962   -10.643    -0.681     (0)  
+U(4)          1.010e-21
+   U(OH)5-         1.009e-21   7.535e-22   -20.996   -21.123    -0.127     (0)  
+   U(OH)4          1.613e-25   1.882e-25   -24.792   -24.725     0.067     (0)  
+   U+4             0.000e+00   0.000e+00   -47.001   -49.033    -2.032     (0)  
+U(5)          1.582e-18
+   UO2+            1.582e-18   1.181e-18   -17.801   -17.928    -0.127     (0)  
 U(6)          1.437e-08
-   UO2(CO3)3-4     1.262e-08   1.180e-10    -7.899    -9.928    -2.029     (0)  
-   UO2(CO3)2-2     1.746e-09   5.430e-10    -8.758    -9.265    -0.507     (0)  
-   UO2CO3          6.874e-12   8.028e-12   -11.163   -11.095     0.067     (0)  
-   UO2OH+          3.018e-14   2.254e-14   -13.520   -13.647    -0.127     (0)  
-   UO2+2           2.696e-16   8.384e-17   -15.569   -16.077    -0.507     (0)  
-   (UO2)2(OH)2+2   1.416e-21   4.405e-22   -20.849   -21.356    -0.507     (0)  
-   (UO2)3(OH)5+    2.059e-23   1.538e-23   -22.686   -22.813    -0.127     (0)  
+   UO2(CO3)3-4     1.257e-08   1.167e-10    -7.901    -9.933    -2.032     (0)  
+   UO2(CO3)2-2     1.788e-09   5.550e-10    -8.748    -9.256    -0.508     (0)  
+   UO2CO3          7.271e-12   8.484e-12   -11.138   -11.071     0.067     (0)  
+   UO2OH+          3.300e-14   2.463e-14   -13.481   -13.609    -0.127     (0)  
+   UO2+2           2.952e-16   9.161e-17   -15.530   -16.038    -0.508     (0)  
+   (UO2)2(OH)2+2   1.695e-21   5.259e-22   -20.771   -21.279    -0.508     (0)  
+   (UO2)3(OH)5+    2.688e-23   2.006e-23   -22.571   -22.698    -0.127     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
-  Anhydrite        -0.96     -5.24   -4.28  CaSO4
-  Aragonite         0.64     -7.70   -8.34  CaCO3
-  Arcanite         -5.12     -7.00   -1.88  K2SO4
+  Anhydrite        -1.09     -5.37   -4.28  CaSO4
+  Aragonite         0.63     -7.70   -8.34  CaCO3
+  Arcanite         -5.26     -7.14   -1.88  K2SO4
   Calcite           0.78     -7.70   -8.48  CaCO3
   Chalcedony       -0.52     -4.07   -3.55  SiO2
-  Chrysotile        3.37     35.57   32.20  Mg3Si2O5(OH)4
-  CO2(g)           -3.37     -4.83   -1.47  CO2
-  Dolomite          2.45    -14.64  -17.08  CaMg(CO3)2
-  Epsomite         -2.80     -4.54   -1.74  MgSO4:7H2O
+  Chrysotile        3.42     35.62   32.20  Mg3Si2O5(OH)4
+  CO2(g)           -3.38     -4.85   -1.47  CO2
+  Dolomite          2.44    -14.64  -17.08  CaMg(CO3)2
+  Epsomite         -2.93     -4.67   -1.74  MgSO4:7H2O
   Fe(OH)3(a)        0.18      5.07    4.89  Fe(OH)3
   Goethite          6.08      5.08   -1.00  FeOOH
-  Gypsum           -0.67     -5.26   -4.58  CaSO4:2H2O
+  Gypsum           -0.80     -5.39   -4.58  CaSO4:2H2O
   H2(g)           -41.30    -44.40   -3.10  H2
   H2O(g)           -1.51     -0.01    1.50  H2O
-  Halite           -2.48     -0.91    1.57  NaCl
-  Hausmannite       1.55     62.58   61.03  Mn3O4
+  Halite           -2.49     -0.92    1.57  NaCl
+  Hausmannite       1.57     62.60   61.03  Mn3O4
   Hematite         14.17     10.17   -4.01  Fe2O3
-  Hexahydrite      -2.97     -4.53   -1.57  MgSO4:6H2O
-  Jarosite-K       -7.65    -16.86   -9.21  KFe3(SO4)2(OH)6
-  Kieserite        -3.33     -4.49   -1.16  MgSO4:H2O
-  Manganite         2.39     27.73   25.34  MnOOH
-  Melanterite     -19.42    -21.63   -2.21  FeSO4:7H2O
-  Mirabilite       -2.40     -3.64   -1.24  Na2SO4:10H2O
-  NH3(g)           -8.87     -7.07    1.80  NH3
+  Hexahydrite      -3.09     -4.66   -1.57  MgSO4:6H2O
+  Jarosite-K       -7.93    -17.14   -9.21  KFe3(SO4)2(OH)6
+  Kieserite        -3.45     -4.62   -1.16  MgSO4:H2O
+  Manganite         2.40     27.74   25.34  MnOOH
+  Melanterite     -19.57    -21.77   -2.21  FeSO4:7H2O
+  Mirabilite       -2.55     -3.79   -1.24  Na2SO4:10H2O
+  NH3(g)           -8.86     -7.07    1.80  NH3
   O2(g)            -0.70     -3.59   -2.89  O2	 Pressure   0.2 atm, phi 1.000
-  Pyrochroite      -8.10      7.10   15.20  Mn(OH)2
-  Pyrolusite        6.97     48.35   41.38  MnO2:H2O
+  Pyrochroite      -8.09      7.11   15.20  Mn(OH)2
+  Pyrolusite        6.98     48.36   41.38  MnO2:H2O
   Quartz           -0.09     -4.07   -3.98  SiO2
-  Rhodochrosite    -3.27    -14.40  -11.13  MnCO3
-  Sepiolite         1.16     16.92   15.76  Mg2Si3O7.5OH:3H2O
-  Sepiolite(d)     -1.74     16.92   18.66  Mg2Si3O7.5OH:3H2O
-  Siderite        -13.14    -24.03  -10.89  FeCO3
-  SiO2(a)          -1.35     -4.07   -2.71  SiO2
-  Sylvite          -3.53     -2.63    0.90  KCl
-  Talc              6.05     27.45   21.40  Mg3Si4O10(OH)2
-  Thenardite       -3.25     -3.56   -0.30  Na2SO4
-  Uraninite       -12.72    -16.21   -3.49  UO2
+  Rhodochrosite    -3.28    -14.41  -11.13  MnCO3
+  Sepiolite         1.19     16.95   15.76  Mg2Si3O7.5OH:3H2O
+  Sepiolite(d)     -1.71     16.95   18.66  Mg2Si3O7.5OH:3H2O
+  Siderite        -13.16    -24.05  -10.89  FeCO3
+  SiO2(a)          -1.36     -4.07   -2.71  SiO2
+  Sylvite          -3.54     -2.64    0.90  KCl
+  Talc              6.09     27.49   21.40  Mg3Si4O10(OH)2
+  Thenardite       -3.41     -3.71   -0.30  Na2SO4
+  Uraninite       -12.68    -16.17   -3.49  UO2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
diff --git a/ex10.out b/ex10.out
index 14307fca..95629a1f 100644
--- a/ex10.out
+++ b/ex10.out
@@ -13,6 +13,7 @@ Reading data base.
 	EXCHANGE_SPECIES
 	SURFACE_MASTER_SPECIES
 	SURFACE_SPECIES
+	CALCULATE_VALUES
 	RATES
 	END
 ------------------------------------
@@ -119,17 +120,17 @@ Initial solution 1.
 
                                        pH  =   7.969      Charge balance
                                        pe  =   4.000    
-      Specific Conductance (µS/cm,  25°C)  = 676
+      Specific Conductance (µS/cm,  25°C)  = 686
                           Density (g/cm³)  =   0.99755
                                Volume (L)  =   1.00309
-                        Viscosity (mPa s)  =   0.89349
+                        Viscosity (mPa s)  =   0.89426
                         Activity of water  =   1.000
                  Ionic strength (mol/kgw)  =   1.105e-02
                        Mass of water (kg)  =   1.000e+00
                  Total alkalinity (eq/kg)  =   7.864e-03
                        Total CO2 (mol/kg)  =   7.864e-03
                          Temperature (°C)  =  25.00
-                  Electrical balance (eq)  =  -5.380e-15
+                  Electrical balance (eq)  =  -5.424e-15
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
                                Iterations  =   8
                                   Total H  = 1.110200e+02
@@ -146,11 +147,11 @@ Initial solution 1.
 C(-4)         0.000e+00
    CH4             0.000e+00   0.000e+00   -75.159   -75.158     0.001     35.46
 C(4)          7.864e-03
-   HCO3-           7.326e-03   6.602e-03    -2.135    -2.180    -0.045     24.66
+   HCO3-           7.326e-03   6.602e-03    -2.135    -2.180    -0.045     24.65
    CaHCO3+         2.211e-04   1.996e-04    -3.655    -3.700    -0.044      9.73
    CO2             1.592e-04   1.595e-04    -3.798    -3.797     0.001     34.43
    CaCO3           1.144e-04   1.147e-04    -3.941    -3.940     0.001    -14.60
-   CO3-2           4.369e-05   2.882e-05    -4.360    -4.540    -0.181     -3.76
+   CO3-2           4.369e-05   2.882e-05    -4.360    -4.540    -0.181     -3.65
    (CO2)2          4.657e-10   4.669e-10    -9.332    -9.331     0.001     68.87
 Ca            3.932e-03
    Ca+2            3.596e-03   2.370e-03    -2.444    -2.625    -0.181    -17.91
@@ -204,18 +205,18 @@ CO2(g)           -0.01    -1.48     -1.47    1.000e+01   9.961e+00  -3.934e-02
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.064      Charge balance
-                                       pe  =  11.821      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  25°C)  = 1713
+                                       pe  =  11.815      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm,  25°C)  = 1721
                           Density (g/cm³)  =   0.99872
                                Volume (L)  =   1.00431
-                        Viscosity (mPa s)  =   0.89762
+                        Viscosity (mPa s)  =   0.89965
                         Activity of water  =   0.999
                  Ionic strength (mol/kgw)  =   2.901e-02
                        Mass of water (kg)  =   9.999e-01
                  Total alkalinity (eq/kg)  =   2.103e-02
                        Total CO2 (mol/kg)  =   5.379e-02
                          Temperature (°C)  =  25.00
-                  Electrical balance (eq)  =   2.415e-12
+                  Electrical balance (eq)  =   2.316e-12
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
                                Iterations  =  10
                                   Total H  = 1.110200e+02
@@ -230,23 +231,23 @@ CO2(g)           -0.01    -1.48     -1.47    1.000e+01   9.961e+00  -3.934e-02
    OH-             1.386e-08   1.173e-08    -7.858    -7.931    -0.073     -3.95
    H2O             5.551e+01   9.989e-01     1.744    -0.000     0.000     18.07
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -120.181  -120.178     0.003     35.46
+   CH4             0.000e+00   0.000e+00  -120.128  -120.125     0.003     35.46
 C(4)          5.379e-02
    CO2             3.273e-02   3.287e-02    -1.485    -1.483     0.002     34.43
-   HCO3-           1.976e-02   1.694e-02    -1.704    -1.771    -0.067     24.77
+   HCO3-           1.976e-02   1.694e-02    -1.704    -1.771    -0.067     24.73
    CaHCO3+         1.257e-03   1.082e-03    -2.901    -2.966    -0.065      9.77
    (CO2)2          1.970e-05   1.984e-05    -4.705    -4.703     0.003     68.87
    CaCO3           7.698e-06   7.750e-06    -5.114    -5.111     0.003    -14.60
-   CO3-2           1.704e-06   9.217e-07    -5.769    -6.035    -0.267     -3.47
+   CO3-2           1.704e-06   9.217e-07    -5.769    -6.035    -0.267     -3.39
 Ca            1.051e-02
    Ca+2            9.251e-03   5.005e-03    -2.034    -2.301    -0.267    -17.74
    CaHCO3+         1.257e-03   1.082e-03    -2.901    -2.966    -0.065      9.77
    CaCO3           7.698e-06   7.750e-06    -5.114    -5.111     0.003    -14.60
    CaOH+           1.130e-09   9.625e-10    -8.947    -9.017    -0.070     (0)  
-H(0)          2.380e-39
-   H2              1.190e-39   1.198e-39   -38.924   -38.922     0.003     28.61
-O(0)          5.758e-15
-   O2              2.879e-15   2.898e-15   -14.541   -14.538     0.003     30.40
+H(0)          2.454e-39
+   H2              1.227e-39   1.235e-39   -38.911   -38.908     0.003     28.61
+O(0)          5.417e-15
+   O2              2.709e-15   2.727e-15   -14.567   -14.564     0.003     30.40
 
 ------------------------------Saturation indices-------------------------------
 
@@ -254,11 +255,11 @@ O(0)          5.758e-15
 
   Aragonite         0.00     -8.34   -8.34  CaCO3
   Calcite           0.14     -8.34   -8.48  CaCO3
-  CH4(g)         -117.38   -120.18   -2.80  CH4
+  CH4(g)         -117.32   -120.13   -2.80  CH4
   CO2(g)           -0.01     -1.48   -1.47  CO2	 Pressure   1.0 atm, phi 0.995
-  H2(g)           -35.82    -38.92   -3.10  H2
+  H2(g)           -35.81    -38.91   -3.10  H2
   H2O(g)           -1.50     -0.00    1.50  H2O
-  O2(g)           -11.65    -14.54   -2.89  O2
+  O2(g)           -11.67    -14.56   -2.89  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
diff --git a/ex11.out b/ex11.out
index b95f8075..c9af3143 100644
--- a/ex11.out
+++ b/ex11.out
@@ -13,6 +13,7 @@ Reading data base.
 	EXCHANGE_SPECIES
 	SURFACE_MASTER_SPECIES
 	SURFACE_SPECIES
+	CALCULATE_VALUES
 	RATES
 	END
 ------------------------------------
@@ -59,16 +60,16 @@ Initial solution 0.	CaCl2
 
                                        pH  =   6.995      Charge balance
                                        pe  =  13.632      Equilibrium with O2(g)
-      Specific Conductance (µS/cm,  25°C)  = 152
+      Specific Conductance (µS/cm,  25°C)  = 155
                           Density (g/cm³)  =   0.99710
                                Volume (L)  =   1.00298
                         Viscosity (mPa s)  =   0.89067
                         Activity of water  =   1.000
                  Ionic strength (mol/kgw)  =   1.800e-03
                        Mass of water (kg)  =   1.000e+00
-                 Total alkalinity (eq/kg)  =   2.687e-21
+                 Total alkalinity (eq/kg)  =  -1.854e-20
                          Temperature (°C)  =  25.00
-                  Electrical balance (eq)  =   4.260e-18
+                  Electrical balance (eq)  =   2.979e-18
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
                                Iterations  =   4
                                   Total H  = 1.110124e+02
@@ -125,9 +126,9 @@ Initial solution 1.	Initial solution for column
                         Activity of water  =   1.000
                  Ionic strength (mol/kgw)  =   1.200e-03
                        Mass of water (kg)  =   1.000e+00
-                 Total alkalinity (eq/kg)  =  -9.247e-19
+                 Total alkalinity (eq/kg)  =  -1.017e-18
                          Temperature (°C)  =  25.00
-                  Electrical balance (eq)  =  -9.243e-17
+                  Electrical balance (eq)  =  -9.088e-17
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
                                Iterations  =   3 (7 overall)
                                   Total H  = 1.110124e+02
diff --git a/ex11trn.sel b/ex11trn.sel
index 3b0c3ea9..c1c2d809 100644
--- a/ex11trn.sel
+++ b/ex11trn.sel
@@ -7,96 +7,96 @@
                    5	  1.000000000001e-03	  0.000000000000e+00	  2.000000000001e-04	  0.000000000000e+00	  1.375000000000e-01	
                    6	  1.000000000001e-03	  0.000000000000e+00	  2.000000000001e-04	  0.000000000000e+00	  1.625000000000e-01	
                    7	  1.000000000001e-03	  0.000000000000e+00	  2.000000000001e-04	  0.000000000000e+00	  1.875000000000e-01	
-                   8	  1.000000000001e-03	  3.099695935215e-22	  2.000000000001e-04	  0.000000000000e+00	  2.125000000000e-01	
-                   9	  1.000000000001e-03	  1.500942119490e-17	  2.000000000001e-04	  0.000000000000e+00	  2.375000000000e-01	
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+                  57	  7.284538372959e-04	  1.150973656035e-03	  4.715461626881e-04	  3.531139650212e-28	  1.437500000000e+00	
+                  58	  6.674661295231e-04	  1.158656441394e-03	  5.325338704605e-04	  4.216133178351e-26	  1.462500000000e+00	
+                  59	  6.042301758578e-04	  1.165225432017e-03	  5.957698241254e-04	  2.112623929847e-24	  1.487500000000e+00	
+                  60	  5.410707042902e-04	  1.170823053923e-03	  6.589292956926e-04	  9.154192241146e-23	  1.512500000000e+00	
+                  61	  4.799177066706e-04	  1.175577598779e-03	  7.200822933118e-04	  3.514353871101e-21	  1.537500000000e+00	
+                  62	  4.221746364521e-04	  1.179603706071e-03	  7.778253635299e-04	  1.207213754641e-19	  1.562500000000e+00	
+                  63	  3.687296865690e-04	  1.183003078326e-03	  8.312703134126e-04	  3.694071268300e-18	  1.587500000000e+00	
+                  64	  3.200378094467e-04	  1.185865350144e-03	  8.799621905343e-04	  1.035721724513e-16	  1.612500000000e+00	
+                  65	  2.762284431584e-04	  1.188269047043e-03	  9.237715568171e-04	  2.657316487699e-15	  1.637500000000e+00	
+                  66	  2.371960440990e-04	  1.190282583741e-03	  9.628039557559e-04	  6.272120678983e-14	  1.662500000000e+00	
+                  67	  2.026802660677e-04	  1.191965263410e-03	  9.973197311041e-04	  1.404108206640e-12	  1.687500000000e+00	
+                  68	  1.723175379753e-04	  1.193368249524e-03	  1.027682402586e-03	  2.970943178733e-11	  1.712500000000e+00	
+                  69	  1.456986526365e-04	  1.194535490349e-03	  1.054300174205e-03	  5.865691832664e-10	  1.737500000000e+00	
+                  70	  1.223834694923e-04	  1.195504582884e-03	  1.077593516927e-03	  1.150677988345e-08	  1.762500000000e+00	
+                  71	  1.019262303182e-04	  1.196307568531e-03	  1.097657241059e-03	  2.082643005567e-07	  1.787500000000e+00	
+                  72	  8.381480436917e-05	  1.196971656899e-03	  1.109525476375e-03	  3.329859617447e-06	  1.812500000000e+00	
+                  73	  6.668225222783e-05	  1.197519877322e-03	  1.024937206784e-03	  5.419027048444e-05	  1.837500000000e+00	
+                  74	  5.053198367604e-05	  1.197971659937e-03	  7.350507107061e-04	  2.072086528030e-04	  1.862500000000e+00	
+                  75	  3.879701357395e-05	  1.198343349753e-03	  5.356918142768e-04	  3.127555860708e-04	  1.887500000000e+00	
+                  76	  3.007678322722e-05	  1.198648658204e-03	  4.021188008094e-04	  3.839022079790e-04	  1.912500000000e+00	
+                  77	  2.344463549483e-05	  1.198899057198e-03	  3.068522371412e-04	  4.348515636801e-04	  1.937500000000e+00	
+                  78	  1.834047972307e-05	  1.199104120993e-03	  2.366187847945e-04	  4.725203677398e-04	  1.962500000000e+00	
+                  79	  1.438416333582e-05	  1.199271821253e-03	  1.838015689086e-04	  5.009071338768e-04	  1.987500000000e+00	
+                  80	  1.130287552755e-05	  1.199408780437e-03	  1.435541337153e-04	  5.225714953778e-04	  2.012500000000e+00	
+                  81	  8.894854154099e-06	  1.199520488471e-03	  1.125953626079e-04	  5.392548916185e-04	  2.037500000000e+00	
+                  82	  7.008145850810e-06	  1.199611487223e-03	  8.861328635354e-05	  5.521892838974e-04	  2.062500000000e+00	
+                  83	  5.526939767886e-06	  1.199685527005e-03	  6.993373977306e-05	  5.622696602292e-04	  2.087500000000e+00	
+                  84	  4.362237388672e-06	  1.199745698858e-03	  5.532050326743e-05	  5.701586296717e-04	  2.112500000000e+00	
+                  85	  3.445231625616e-06	  1.199794545990e-03	  4.384740222256e-05	  5.763536830758e-04	  2.137500000000e+00	
+                  86	  2.722483623513e-06	  1.199834157394e-03	  3.481279241283e-05	  5.812323619826e-04	  2.162500000000e+00	
+                  87	  2.152343734153e-06	  1.199866246232e-03	  2.768046312193e-05	  5.850835965725e-04	  2.187500000000e+00	
+                  88	  1.702259902002e-06	  1.199892215323e-03	  2.203774543638e-05	  5.881299973317e-04	  2.212500000000e+00	
+                  89	  1.346733078607e-06	  1.199913211686e-03	  1.756522033724e-05	  5.905440232928e-04	  2.237500000000e+00	
+                  90	  1.065752199293e-06	  1.199930171882e-03	  1.401446577327e-05	  5.924598910143e-04	  2.262500000000e+00	
+                  91	  8.435890597776e-07	  1.199943859609e-03	  1.119149963194e-05	  5.939824556550e-04	  2.287500000000e+00	
+                  92	  6.678659094764e-07	  1.199954896813e-03	  8.944331673377e-06	  5.951939012093e-04	  2.312500000000e+00	
+                  93	  5.288312745990e-07	  1.199963789378e-03	  7.153523668295e-06	  5.961588225292e-04	  2.337500000000e+00	
+                  94	  4.187957414427e-07	  1.199970948301e-03	  5.724978921457e-06	  5.969281126691e-04	  2.362500000000e+00	
+                  95	  3.316912256408e-07	  1.199976707113e-03	  4.584400974714e-06	  5.975419539002e-04	  2.387500000000e+00	
+                  96	  2.627259549757e-07	  1.199981336185e-03	  3.673012861562e-06	  5.980321305921e-04	  2.412500000000e+00	
+                  97	  2.081138874134e-07	  1.199985054462e-03	  2.944235324406e-06	  5.984238253944e-04	  2.437500000000e+00	
+                  98	  1.648621779965e-07	  1.199988039067e-03	  2.361099157053e-06	  5.987370193327e-04	  2.462500000000e+00	
+                  99	  1.306040218716e-07	  1.199990433149e-03	  1.894222604012e-06	  5.989875866872e-04	  2.487500000000e+00	
+                 100	  1.034670378746e-07	  1.199992352295e-03	  1.520225735974e-06	  5.991881536132e-04	  2.512500000000e+00	
diff --git a/ex12.out b/ex12.out
index b7047e21..0a1b776d 100644
--- a/ex12.out
+++ b/ex12.out
@@ -13,6 +13,7 @@ Reading data base.
 	EXCHANGE_SPECIES
 	SURFACE_MASTER_SPECIES
 	SURFACE_SPECIES
+	CALCULATE_VALUES
 	RATES
 	END
 ------------------------------------
diff --git a/ex12.sel b/ex12.sel
index 3aeab6d2..5bafa096 100644
--- a/ex12.sel
+++ b/ex12.sel
@@ -2,7 +2,7 @@
                  -99	  2.400000000000e+01	  2.400000000000e+01	  0.000000000000e+00	  2.400000000000e+01	
                  -99	  2.400000000000e+01	  2.400000000000e+01	  0.000000000000e+00	  2.400000000000e+01	
                  -99	  2.400000000000e+01	  2.400000000000e+01	  0.000000000000e+00	  2.400000000000e+01	
-                   0	  2.400000000000e+01	  2.400000000001e+01	  0.000000000000e+00	  2.400000000001e+01	
+                   0	  2.400000000000e+01	  2.400000000000e+01	  0.000000000000e+00	  2.400000000000e+01	
             0.166666	  0.000000000000e+00	  0.000000000000e+00	  2.400000000000e+01	  0.000000000000e+00	
             0.499999	  0.000000000000e+00	  0.000000000000e+00	  2.400000000000e+01	  0.000000000000e+00	
             0.833333	  0.000000000000e+00	  0.000000000000e+00	  2.400000000000e+01	  0.000000000000e+00	
@@ -63,64 +63,64 @@
              19.1666	  2.400000000000e+01	  2.400000000000e+01	  0.000000000000e+00	  2.400000000000e+01	
                 19.5	  2.400000000000e+01	  2.400000000000e+01	  0.000000000000e+00	  2.400000000000e+01	
              19.8333	  2.400000000000e+01	  2.400000000000e+01	  0.000000000000e+00	  2.400000000000e+01	
-                   0	  2.400000000000e+01	  2.400000000001e+01	  0.000000000000e+00	  2.400000000001e+01	
-            0.166666	  2.173421535788e+01	  2.173403615953e+01	  2.265963837555e+00	  2.269804797033e+01	
-            0.499999	  1.732877881413e+01	  1.732819001088e+01	  6.671809981450e+00	  2.011807085413e+01	
-            0.833333	  1.328084086748e+01	  1.327978568454e+01	  1.072021430459e+01	  1.760856603205e+01	
-             1.16667	  9.764795286473e+00	  9.763307030588e+00	  1.423669295684e+01	  1.521227157407e+01	
-                 1.5	  6.876991640216e+00	  6.875215357914e+00	  1.712478462909e+01	  1.296595961052e+01	
-             1.83333	  4.633455928133e+00	  4.631602980060e+00	  1.936839700748e+01	  1.089879733963e+01	
-             2.16666	  2.983966658034e+00	  2.982242889576e+00	  2.101775709911e+01	  9.031344427785e+00	
-                 2.5	  1.835677067050e+00	  1.834226374349e+00	  2.216577361581e+01	  7.375229710913e+00	
-             2.83333	  1.078314727713e+00	  1.077198297073e+00	  2.292280169465e+01	  5.933476222847e+00	
-             3.16666	  6.047305557783e-01	  6.039382767912e-01	  2.339606171644e+01	  4.701379781822e+00	
-                 3.5	  3.237709470080e-01	  3.232490525631e-01	  2.367675094204e+01	  3.667800399955e+00	
-             3.83333	  1.655104664086e-01	  1.651896628001e-01	  2.383481033299e+01	  2.816701882845e+00	
-             4.16666	  8.080257204240e-02	  8.061777229747e-02	  2.391938222449e+01	  2.128773573946e+00	
-                 4.5	  3.768568646672e-02	  3.758557520673e-02	  2.396241442239e+01	  1.582986272154e+00	
-             4.83333	  1.679767756894e-02	  1.674652868457e-02	  2.398325346955e+01	  1.157966472263e+00	
-             5.16666	  7.158752063679e-03	  7.134045500772e-03	  2.399286595323e+01	  8.331126368302e-01	
-             5.49999	  2.918449214332e-03	  2.907143229950e-03	  2.399709285587e+01	  5.894176946330e-01	
-             5.83333	  1.138722696040e-03	  1.133812460283e-03	  2.399886618691e+01	  4.099979928623e-01	
-             6.16666	  4.254688736287e-04	  4.234417524586e-04	  2.399957655782e+01	  2.803568840130e-01	
-             6.49999	  1.523139982618e-04	  1.515173752174e-04	  2.399984848234e+01	  1.884293356575e-01	
-             6.83333	  5.227267557720e-05	  5.197429168621e-05	  2.399994802552e+01	  1.244625136586e-01	
-             7.16666	  1.720732480116e-05	  1.710067686707e-05	  2.399998289920e+01	  8.078763518550e-02	
-             7.49999	  5.436192373459e-06	  5.399780020750e-06	  2.399999460014e+01	  5.153271367857e-02	
-             7.83333	  1.649130959657e-06	  1.637243353855e-06	  2.399999836271e+01	  3.231654723820e-02	
-             8.16666	  4.806491381349e-07	  4.769347036536e-07	  2.399999952304e+01	  1.995365519989e-02	
-             8.49999	  1.346725366297e-07	  1.335606226395e-07	  2.399999986642e+01	  1.218958904341e-02	
-             8.83332	  3.634765898121e-08	  3.602792250425e-08	  2.399999996396e+01	  7.477287156792e-03	
-             9.16666	  9.688623034758e-09	  9.597781456181e-09	  2.399999999040e+01	  4.798487471579e-03	
-             9.49999	  3.521368975345e-09	  3.486221174492e-09	  2.399999999651e+01	  3.529761278079e-03	
-             9.83332	  5.266906600210e-09	  5.215747970469e-09	  2.399999999478e+01	  3.350250042338e-03	
-             10.1667	  1.826871464229e-08	  1.810246493771e-08	  2.399999998189e+01	  4.187235209478e-03	
-                10.5	  6.734356349056e-08	  6.676736728834e-08	  2.399999993323e+01	  6.195716015130e-03	
-             10.8333	  2.402639314420e-07	  2.383343475330e-07	  2.399999976165e+01	  9.768664014259e-03	
-             11.1667	  8.242843018529e-07	  8.180891310089e-07	  2.399999918189e+01	  1.557505013667e-02	
-                11.5	  2.716922549622e-06	  2.697877300180e-06	  2.399999730209e+01	  2.462264894765e-02	
-             11.8333	  8.598959192629e-06	  8.542946913497e-06	  2.399999145700e+01	  3.834165440595e-02	
-             12.1667	  2.611819663843e-05	  2.596074280449e-05	  2.399997403917e+01	  5.868305693760e-02	
-                12.5	  7.608967015818e-05	  7.566701745603e-05	  2.399992433285e+01	  8.822247450201e-02	
-             12.8333	  2.124941138159e-04	  2.114118449121e-04	  2.399978858796e+01	  1.302558794738e-01	
-             13.1667	  5.685367828663e-04	  5.658959587677e-04	  2.399943410375e+01	  1.888688939345e-01	
-                13.5	  1.456506511045e-03	  1.450373187820e-03	  2.399854962640e+01	  2.689568433456e-01	
-             13.8333	  3.570772369452e-03	  3.557230846963e-03	  2.399644276858e+01	  3.761696764504e-01	
-             14.1667	  8.372702446682e-03	  8.344318209107e-03	  2.399165568100e+01	  5.167554989993e-01	
-                14.5	  1.876668623423e-02	  1.871028306260e-02	  2.398128971588e+01	  6.972801618698e-01	
-             14.8333	  4.018855158439e-02	  4.008246069530e-02	  2.395991753791e+01	  9.242091443387e-01	
-             15.1667	  8.218587185627e-02	  8.199729506176e-02	  2.391800270314e+01	  1.203352315083e+00	
-                15.5	  1.604262488969e-01	  1.601100284715e-01	  2.383988996926e+01	  1.539191520809e+00	
-             15.8333	  2.987859018573e-01	  2.982865097096e-01	  2.370171348749e+01	  1.934133647612e+00	
-             16.1667	  5.307585250720e-01	  5.300169112942e-01	  2.346998308535e+01	  2.387754908519e+00	
-                16.5	  8.989956902916e-01	  8.979611508073e-01	  2.310203884528e+01	  2.896121734266e+00	
-             16.8333	  1.451582042996e+00	  1.450226361452e+00	  2.254977363414e+01	  3.451285434102e+00	
-             17.1666	  2.233972730862e+00	  2.232300602876e+00	  2.176769939234e+01	  4.041047732562e+00	
-                17.5	  3.276610346604e+00	  3.274658958333e+00	  2.072534103671e+01	  4.649079608378e+00	
-             17.8333	  4.580032365347e+00	  4.577856581120e+00	  1.942214341402e+01	  5.255445898757e+00	
-             18.1666	  6.101263069883e+00	  6.098911107801e+00	  1.790108888776e+01	  5.837544906627e+00	
-                18.5	  7.746550873541e+00	  7.744044086582e+00	  1.625595590970e+01	  6.371420572386e+00	
-             18.8333	  9.375124349924e+00	  9.372456106636e+00	  1.462754389061e+01	  6.833351769771e+00	
-             19.1666	  1.081616435699e+01	  1.081332243663e+01	  1.318667756164e+01	  7.201577340319e+00	
-                19.5	  1.189711477283e+01	  1.189411416971e+01	  1.210588582944e+01	  7.457984760712e+00	
-             19.8333	  1.247718192302e+01	  1.247408415261e+01	  1.152591584704e+01	  7.589581188890e+00	
+                   0	  2.400000000000e+01	  2.400000000000e+01	  0.000000000000e+00	  2.400000000000e+01	
+            0.166666	  2.173421535788e+01	  2.173403615953e+01	  2.265963837554e+00	  2.269804797032e+01	
+            0.499999	  1.732877881413e+01	  1.732819001087e+01	  6.671809981447e+00	  2.011807085412e+01	
+            0.833333	  1.328084086748e+01	  1.327978568454e+01	  1.072021430458e+01	  1.760856603204e+01	
+             1.16667	  9.764795286473e+00	  9.763307030585e+00	  1.423669295683e+01	  1.521227157407e+01	
+                 1.5	  6.876991640216e+00	  6.875215357913e+00	  1.712478462908e+01	  1.296595961051e+01	
+             1.83333	  4.633455928133e+00	  4.631602980060e+00	  1.936839700747e+01	  1.089879733963e+01	
+             2.16666	  2.983966658034e+00	  2.982242889576e+00	  2.101775709910e+01	  9.031344427781e+00	
+                 2.5	  1.835677067050e+00	  1.834226374349e+00	  2.216577361580e+01	  7.375229710910e+00	
+             2.83333	  1.078314727713e+00	  1.077198297073e+00	  2.292280169464e+01	  5.933476222844e+00	
+             3.16666	  6.047305557783e-01	  6.039382767914e-01	  2.339606171644e+01	  4.701379781820e+00	
+                 3.5	  3.237709470080e-01	  3.232490525632e-01	  2.367675094204e+01	  3.667800399953e+00	
+             3.83333	  1.655104664086e-01	  1.651896628001e-01	  2.383481033299e+01	  2.816701882844e+00	
+             4.16666	  8.080257204240e-02	  8.061777229753e-02	  2.391938222449e+01	  2.128773573946e+00	
+                 4.5	  3.768568646672e-02	  3.758557520676e-02	  2.396241442239e+01	  1.582986272153e+00	
+             4.83333	  1.679767756894e-02	  1.674652868459e-02	  2.398325346955e+01	  1.157966472262e+00	
+             5.16666	  7.158752063679e-03	  7.134045500782e-03	  2.399286595322e+01	  8.331126368298e-01	
+             5.49999	  2.918449214332e-03	  2.907143229955e-03	  2.399709285586e+01	  5.894176946328e-01	
+             5.83333	  1.138722696040e-03	  1.133812460285e-03	  2.399886618691e+01	  4.099979928622e-01	
+             6.16666	  4.254688736287e-04	  4.234417524596e-04	  2.399957655782e+01	  2.803568840129e-01	
+             6.49999	  1.523139982618e-04	  1.515173752178e-04	  2.399984848233e+01	  1.884293356574e-01	
+             6.83333	  5.227267557720e-05	  5.197429168637e-05	  2.399994802552e+01	  1.244625136586e-01	
+             7.16666	  1.720732480116e-05	  1.710067686712e-05	  2.399998289920e+01	  8.078763518547e-02	
+             7.49999	  5.436192373459e-06	  5.399780020770e-06	  2.399999460014e+01	  5.153271367855e-02	
+             7.83333	  1.649130959657e-06	  1.637243353861e-06	  2.399999836271e+01	  3.231654723819e-02	
+             8.16666	  4.806491381349e-07	  4.769347036557e-07	  2.399999952303e+01	  1.995365519988e-02	
+             8.49999	  1.346725366297e-07	  1.335606226401e-07	  2.399999986642e+01	  1.218958904340e-02	
+             8.83332	  3.634765898121e-08	  3.602792250445e-08	  2.399999996396e+01	  7.477287156789e-03	
+             9.16666	  9.688623034758e-09	  9.597781456237e-09	  2.399999999039e+01	  4.798487471577e-03	
+             9.49999	  3.521368975345e-09	  3.486221174512e-09	  2.399999999651e+01	  3.529761278078e-03	
+             9.83332	  5.266906600210e-09	  5.215747970494e-09	  2.399999999478e+01	  3.350250042338e-03	
+             10.1667	  1.826871464229e-08	  1.810246493779e-08	  2.399999998189e+01	  4.187235209478e-03	
+                10.5	  6.734356349056e-08	  6.676736728859e-08	  2.399999993322e+01	  6.195716015130e-03	
+             10.8333	  2.402639314420e-07	  2.383343475339e-07	  2.399999976165e+01	  9.768664014259e-03	
+             11.1667	  8.242843018529e-07	  8.180891310115e-07	  2.399999918189e+01	  1.557505013666e-02	
+                11.5	  2.716922549622e-06	  2.697877300187e-06	  2.399999730208e+01	  2.462264894765e-02	
+             11.8333	  8.598959192629e-06	  8.542946913518e-06	  2.399999145699e+01	  3.834165440595e-02	
+             12.1667	  2.611819663843e-05	  2.596074280454e-05	  2.399997403917e+01	  5.868305693760e-02	
+                12.5	  7.608967015818e-05	  7.566701745618e-05	  2.399992433285e+01	  8.822247450200e-02	
+             12.8333	  2.124941138159e-04	  2.114118449125e-04	  2.399978858795e+01	  1.302558794738e-01	
+             13.1667	  5.685367828663e-04	  5.658959587685e-04	  2.399943410375e+01	  1.888688939345e-01	
+                13.5	  1.456506511045e-03	  1.450373187822e-03	  2.399854962640e+01	  2.689568433456e-01	
+             13.8333	  3.570772369452e-03	  3.557230846966e-03	  2.399644276858e+01	  3.761696764504e-01	
+             14.1667	  8.372702446682e-03	  8.344318209114e-03	  2.399165568100e+01	  5.167554989993e-01	
+                14.5	  1.876668623423e-02	  1.871028306261e-02	  2.398128971588e+01	  6.972801618698e-01	
+             14.8333	  4.018855158439e-02	  4.008246069532e-02	  2.395991753791e+01	  9.242091443386e-01	
+             15.1667	  8.218587185627e-02	  8.199729506180e-02	  2.391800270313e+01	  1.203352315083e+00	
+                15.5	  1.604262488969e-01	  1.601100284715e-01	  2.383988996925e+01	  1.539191520808e+00	
+             15.8333	  2.987859018573e-01	  2.982865097097e-01	  2.370171348749e+01	  1.934133647612e+00	
+             16.1667	  5.307585250720e-01	  5.300169112943e-01	  2.346998308535e+01	  2.387754908519e+00	
+                16.5	  8.989956902916e-01	  8.979611508074e-01	  2.310203884528e+01	  2.896121734265e+00	
+             16.8333	  1.451582042996e+00	  1.450226361452e+00	  2.254977363414e+01	  3.451285434101e+00	
+             17.1666	  2.233972730862e+00	  2.232300602876e+00	  2.176769939234e+01	  4.041047732561e+00	
+                17.5	  3.276610346604e+00	  3.274658958333e+00	  2.072534103671e+01	  4.649079608377e+00	
+             17.8333	  4.580032365347e+00	  4.577856581120e+00	  1.942214341402e+01	  5.255445898756e+00	
+             18.1666	  6.101263069883e+00	  6.098911107801e+00	  1.790108888775e+01	  5.837544906627e+00	
+                18.5	  7.746550873541e+00	  7.744044086582e+00	  1.625595590970e+01	  6.371420572385e+00	
+             18.8333	  9.375124349924e+00	  9.372456106636e+00	  1.462754389061e+01	  6.833351769770e+00	
+             19.1666	  1.081616435699e+01	  1.081332243663e+01	  1.318667756164e+01	  7.201577340318e+00	
+                19.5	  1.189711477283e+01	  1.189411416971e+01	  1.210588582943e+01	  7.457984760712e+00	
+             19.8333	  1.247718192302e+01	  1.247408415261e+01	  1.152591584704e+01	  7.589581188889e+00	
diff --git a/ex12a.out b/ex12a.out
index a208c7c7..7f886c42 100644
--- a/ex12a.out
+++ b/ex12a.out
@@ -13,6 +13,7 @@ Reading data base.
 	EXCHANGE_SPECIES
 	SURFACE_MASTER_SPECIES
 	SURFACE_SPECIES
+	CALCULATE_VALUES
 	RATES
 	END
 ------------------------------------
diff --git a/ex12a.sel b/ex12a.sel
index 737186d3..ed20e23d 100644
--- a/ex12a.sel
+++ b/ex12a.sel
@@ -1,5 +1,5 @@
               dist_x	                temp	             Na_mmol	              K_mmol	             Cl_mmol	            error_Cl	            error_Na	
-                   0	  2.400000000000e+01	  2.400000000001e+01	  0.000000000000e+00	  2.400000000001e+01	
+                   0	  2.400000000000e+01	  2.400000000000e+01	  0.000000000000e+00	  2.400000000000e+01	
                  0.5	  0.000000000000e+00	  0.000000000000e+00	  2.400000000010e+01	  0.000000000000e+00	
                  1.5	  0.000000000000e+00	  0.000000000000e+00	  2.400000000010e+01	  0.000000000000e+00	
                  2.5	  0.000000000000e+00	  0.000000000000e+00	  2.400000000010e+01	  0.000000000000e+00	
@@ -20,17 +20,17 @@
                 17.5	  0.000000000000e+00	  0.000000000000e+00	  2.400000000010e+01	  0.000000000000e+00	
                 18.5	  0.000000000000e+00	  0.000000000000e+00	  2.400000000010e+01	  0.000000000000e+00	
                 19.5	  2.400000000000e+01	  2.400000000000e+01	  0.000000000000e+00	  2.400000000000e+01	
-                   0	  2.400000000000e+01	  2.400000000001e+01	  0.000000000000e+00	  2.400000000001e+01	 -2.401100845928e-11	 -2.401057130896e-11	
-                 0.5	  1.686181418415e+01	  1.686133609178e+01	  7.138663899854e+00	  2.011377529319e+01	  4.381717848272e-06	  5.068336357383e-04	
-                 1.5	  6.421492325960e+00	  6.419558988193e+00	  1.758044099841e+01	  1.294968671941e+01	  1.730376475858e-05	  5.127073405275e-04	
-                 2.5	  1.759908541854e+00	  1.758534659760e+00	  2.224146533044e+01	  7.342808261289e+00	  3.561257293223e-05	  9.186006160917e-05	
-                 3.5	  3.571924631562e-01	  3.567054178267e-01	  2.364329457694e+01	  3.623408283677e+00	  4.959925524357e-05	 -3.682506955372e-05	
-                 4.5	  5.490209781371e-02	  5.479279662420e-02	  2.394520720114e+01	  1.538555967128e+00	  5.006313596798e-05	 -1.968447681420e-05	
-                 5.5	  6.484238380348e-03	  6.467124487003e-03	  2.399353287476e+01	  5.556625533108e-01	  3.820767165765e-05	 -4.051252484619e-06	
-                 6.5	  5.926340095484e-04	  5.906785140034e-04	  2.399940932133e+01	  1.684990632467e-01	  2.262672987214e-05	 -4.873052767781e-07	
-                 7.5	  4.190926756604e-05	  4.174299654829e-05	  2.399995825704e+01	  4.224784404202e-02	  1.054699173426e-05	 -3.900783491554e-08	
-                 8.5	  2.276345750780e-06	  2.265781717013e-06	  2.399999773430e+01	  8.664946370890e-03	  3.823149392512e-06	 -2.221207693064e-09	
-                 9.5	  1.396593677778e-07	  1.389123928276e-07	  2.399999986118e+01	  2.055609847092e-03	
+                   0	  2.400000000000e+01	  2.400000000000e+01	  0.000000000000e+00	  2.400000000000e+01	 -2.400000337355e-11	 -2.400000684299e-11	
+                 0.5	  1.686181418415e+01	  1.686133609177e+01	  7.138663899854e+00	  2.011377529319e+01	  4.381717856952e-06	  5.068336357464e-04	
+                 1.5	  6.421492325960e+00	  6.419558988189e+00	  1.758044099840e+01	  1.294968671940e+01	  1.730376476416e-05	  5.127073405313e-04	
+                 2.5	  1.759908541854e+00	  1.758534659759e+00	  2.224146533044e+01	  7.342808261286e+00	  3.561257293540e-05	  9.186006161037e-05	
+                 3.5	  3.571924631562e-01	  3.567054178264e-01	  2.364329457693e+01	  3.623408283676e+00	  4.959925524514e-05	 -3.682506955347e-05	
+                 4.5	  5.490209781371e-02	  5.479279662416e-02	  2.394520720113e+01	  1.538555967128e+00	  5.006313596864e-05	 -1.968447681416e-05	
+                 5.5	  6.484238380348e-03	  6.467124486998e-03	  2.399353287476e+01	  5.556625533105e-01	  3.820767165789e-05	 -4.051252484614e-06	
+                 6.5	  5.926340095484e-04	  5.906785140029e-04	  2.399940932133e+01	  1.684990632467e-01	  2.262672987221e-05	 -4.873052767777e-07	
+                 7.5	  4.190926756604e-05	  4.174299654826e-05	  2.399995825704e+01	  4.224784404200e-02	  1.054699173428e-05	 -3.900783491551e-08	
+                 8.5	  2.276345750780e-06	  2.265781717011e-06	  2.399999773430e+01	  8.664946370886e-03	  3.823149392516e-06	 -2.221207693063e-09	
+                 9.5	  1.396593677778e-07	  1.389123928275e-07	  2.399999986118e+01	  2.055609847092e-03	
                 10.5	  1.138869021831e-06	  1.133447609651e-06	  2.399999886664e+01	  4.374443607422e-03	
                 11.5	  2.090811414205e-05	  2.082226931298e-05	  2.399997917780e+01	  2.044715368546e-02	
                 12.5	  2.951795282278e-04	  2.941575642002e-04	  2.399970584241e+01	  7.995922685932e-02	
@@ -101,44 +101,44 @@
              19.1667	  2.400000000000e+01	  2.400000000000e+01	  0.000000000000e+00	  2.400000000000e+01	
                 19.5	  2.400000000000e+01	  2.400000000000e+01	  0.000000000000e+00	  2.400000000000e+01	
              19.8333	  2.400000000000e+01	  2.400000000000e+01	  0.000000000000e+00	  2.400000000000e+01	
-            0.166667	  2.173421305916e+01	  2.173403386064e+01	  2.265966136453e+00	  2.269804666232e+01	
-                 0.5	  1.732877230198e+01	  1.732818349806e+01	  6.671816494266e+00	  2.011806700219e+01	  9.000885020996e-08	  3.998622945188e-05	
-            0.833333	  1.328083118787e+01	  1.327977600374e+01	  1.072022398538e+01	  1.760855984596e+01	
-             1.16667	  9.764783869793e+00	  9.763295612556e+00	  1.423670437487e+01	  1.521226338238e+01	
-                 1.5	  6.876979954453e+00	  6.875203671277e+00	  1.712479631572e+01	  1.296594983170e+01	  1.040652464979e-06	  5.706265744324e-05	
-             1.83333	  4.633445178532e+00	  4.631592230631e+00	  1.936840775690e+01	  1.089878644682e+01	
-             2.16667	  2.983957613764e+00	  2.982233846718e+00	  2.101776614197e+01	  9.031332911154e+00	
-                 2.5	  1.835670035272e+00	  1.834219344985e+00	  2.216578064517e+01	  7.375218041925e+00	  3.202792296072e-06	  1.617537638391e-05	
-             2.83333	  1.078309641703e+00	  1.077193213981e+00	  2.292280677774e+01	  5.933464823770e+00	
-             3.16667	  6.047271172834e-01	  6.039348411910e-01	  2.339606515204e+01	  4.701369003158e+00	
-                 3.5	  3.237687663205e-01	  3.232468743681e-01	  2.367675312023e+01	  3.667790507030e+00	  5.217031890525e-06	 -3.366526095183e-06	
-             3.83333	  1.655091653734e-01	  1.651883636812e-01	  2.383481163211e+01	  2.816693051605e+00	
-             4.16667	  8.080184009388e-02	  8.061704168694e-02	  2.391938295510e+01	  2.128765894912e+00	
-                 4.5	  3.768529738011e-02	  3.758518697828e-02	  2.396241481061e+01	  1.582979760725e+00	  5.639342371762e-06	 -2.476867168276e-06	
-             4.83333	  1.679748179371e-02	  1.674633341903e-02	  2.398325366481e+01	  1.157961083143e+00	
-             5.16667	  7.158658672534e-03	  7.133952391650e-03	  2.399286604633e+01	  8.331082803358e-01	
-                 5.5	  2.918406916536e-03	  2.907101078214e-03	  2.399709289802e+01	  5.894142528792e-01	  4.455972089240e-06	 -4.912290758305e-07	
-             5.83333	  1.138704483513e-03	  1.133794318824e-03	  2.399886620505e+01	  4.099953343115e-01	
-             6.16667	  4.254614091982e-04	  4.234343206141e-04	  2.399957656525e+01	  2.803548753978e-01	
-                 6.5	  1.523110828883e-04	  1.515144739609e-04	  2.399984848524e+01	  1.884278508359e-01	  2.697942282987e-06	 -4.814123673560e-08	
-             6.83333	  5.227158933236e-05	  5.197321123251e-05	  2.399994802660e+01	  1.244614394111e-01	
-             7.16667	  1.720693831522e-05	  1.710029263506e-05	  2.399998289958e+01	  8.078687428985e-02	
-                 7.5	  5.436060934909e-06	  5.399649415902e-06	  2.399999460027e+01	  5.153218579106e-02	  1.262649985228e-06	 -2.664487783145e-09	
-             7.83333	  1.649088195275e-06	  1.637200882996e-06	  2.399999836275e+01	  3.231618817632e-02	
-             8.16667	  4.806358157844e-07	  4.769214798039e-07	  2.399999952305e+01	  1.995341519605e-02	
-                 8.5	  1.346685590700e-07	  1.335566766313e-07	  2.399999986642e+01	  1.218943044883e-02	  2.986653145740e-07	 -8.898265268258e-11	
-             8.83333	  3.634651793240e-08	  3.602679113547e-08	  2.399999996396e+01	  7.477181955867e-03	
-             9.16667	  9.688299803978e-09	  9.597461159252e-09	  2.399999999040e+01	  4.798414843919e-03	
-                 9.5	  3.521245209155e-09	  3.486098607352e-09	  2.399999999651e+01	  3.529705336617e-03	
-             9.83333	  5.266729325119e-09	  5.215572366277e-09	  2.399999999478e+01	  3.350197792357e-03	
-             10.1667	  1.826814042878e-08	  1.810189577526e-08	  2.399999998189e+01	  4.187174719459e-03	
+            0.166667	  2.173421305916e+01	  2.173403386063e+01	  2.265966136452e+00	  2.269804666231e+01	
+                 0.5	  1.732877230198e+01	  1.732818349806e+01	  6.671816494265e+00	  2.011806700218e+01	  9.000885944563e-08	  3.998622946029e-05	
+            0.833333	  1.328083118787e+01	  1.327977600374e+01	  1.072022398538e+01	  1.760855984595e+01	
+             1.16667	  9.764783869793e+00	  9.763295612551e+00	  1.423670437487e+01	  1.521226338238e+01	
+                 1.5	  6.876979954453e+00	  6.875203671273e+00	  1.712479631572e+01	  1.296594983169e+01	  1.040652470946e-06	  5.706265744742e-05	
+             1.83333	  4.633445178532e+00	  4.631592230628e+00	  1.936840775690e+01	  1.089878644681e+01	
+             2.16667	  2.983957613764e+00	  2.982233846716e+00	  2.101776614197e+01	  9.031332911150e+00	
+                 2.5	  1.835670035272e+00	  1.834219344984e+00	  2.216578064517e+01	  7.375218041922e+00	  3.202792299459e-06	  1.617537638526e-05	
+             2.83333	  1.078309641703e+00	  1.077193213980e+00	  2.292280677773e+01	  5.933464823767e+00	
+             3.16667	  6.047271172834e-01	  6.039348411906e-01	  2.339606515204e+01	  4.701369003156e+00	
+                 3.5	  3.237687663205e-01	  3.232468743679e-01	  2.367675312023e+01	  3.667790507028e+00	  5.217031892205e-06	 -3.366526094913e-06	
+             3.83333	  1.655091653734e-01	  1.651883636811e-01	  2.383481163211e+01	  2.816693051604e+00	
+             4.16667	  8.080184009388e-02	  8.061704168687e-02	  2.391938295510e+01	  2.128765894911e+00	
+                 4.5	  3.768529738011e-02	  3.758518697824e-02	  2.396241481061e+01	  1.582979760724e+00	  5.639342372489e-06	 -2.476867168243e-06	
+             4.83333	  1.679748179371e-02	  1.674633341902e-02	  2.398325366481e+01	  1.157961083143e+00	
+             5.16667	  7.158658672534e-03	  7.133952391643e-03	  2.399286604633e+01	  8.331082803354e-01	
+                 5.5	  2.918406916536e-03	  2.907101078212e-03	  2.399709289802e+01	  5.894142528789e-01	  4.455972089510e-06	 -4.912290758279e-07	
+             5.83333	  1.138704483513e-03	  1.133794318823e-03	  2.399886620505e+01	  4.099953343114e-01	
+             6.16667	  4.254614091982e-04	  4.234343206137e-04	  2.399957656525e+01	  2.803548753976e-01	
+                 6.5	  1.523110828883e-04	  1.515144739607e-04	  2.399984848524e+01	  1.884278508358e-01	  2.697942283073e-06	 -4.814123673546e-08	
+             6.83333	  5.227158933236e-05	  5.197321123247e-05	  2.399994802660e+01	  1.244614394110e-01	
+             7.16667	  1.720693831522e-05	  1.710029263504e-05	  2.399998289958e+01	  8.078687428981e-02	
+                 7.5	  5.436060934909e-06	  5.399649415897e-06	  2.399999460027e+01	  5.153218579103e-02	  1.262649985251e-06	 -2.664487783140e-09	
+             7.83333	  1.649088195275e-06	  1.637200882995e-06	  2.399999836275e+01	  3.231618817631e-02	
+             8.16667	  4.806358157844e-07	  4.769214798034e-07	  2.399999952305e+01	  1.995341519604e-02	
+                 8.5	  1.346685590700e-07	  1.335566766312e-07	  2.399999986642e+01	  1.218943044882e-02	  2.986653145795e-07	 -8.898265268245e-11	
+             8.83333	  3.634651793240e-08	  3.602679113544e-08	  2.399999996396e+01	  7.477181955864e-03	
+             9.16667	  9.688299803978e-09	  9.597461159243e-09	  2.399999999040e+01	  4.798414843917e-03	
+                 9.5	  3.521245209155e-09	  3.486098607350e-09	  2.399999999651e+01	  3.529705336616e-03	
+             9.83333	  5.266729325119e-09	  5.215572366276e-09	  2.399999999478e+01	  3.350197792357e-03	
+             10.1667	  1.826814042878e-08	  1.810189577525e-08	  2.399999998189e+01	  4.187174719459e-03	
                 10.5	  6.734157441183e-08	  6.676539459885e-08	  2.399999993322e+01	  6.195634766519e-03	
              10.8333	  2.402572726136e-07	  2.383277400061e-07	  2.399999976166e+01	  9.768547401637e-03	
-             11.1667	  8.242629300769e-07	  8.180679126565e-07	  2.399999918191e+01	  1.557488011882e-02	
+             11.1667	  8.242629300769e-07	  8.180679126564e-07	  2.399999918191e+01	  1.557488011882e-02	
                 11.5	  2.716856871595e-06	  2.697812059732e-06	  2.399999730215e+01	  2.462240289906e-02	
              11.8333	  8.598766106045e-06	  8.542755015542e-06	  2.399999145719e+01	  3.834130428025e-02	
              12.1667	  2.611765408526e-05	  2.596020332212e-05	  2.399997403971e+01	  5.868256892109e-02	
-                12.5	  7.608821445992e-05	  7.566556929143e-05	  2.399992433429e+01	  8.822180939210e-02	
+                12.5	  7.608821445992e-05	  7.566556929142e-05	  2.399992433429e+01	  8.822180939210e-02	
              12.8333	  2.124903882618e-04	  2.114081368791e-04	  2.399978859166e+01	  1.302549940497e-01	
              13.1667	  5.685276979853e-04	  5.658869124423e-04	  2.399943411280e+01	  1.888677435760e-01	
                 13.5	  1.456485427866e-03	  1.450352184743e-03	  2.399854964740e+01	  2.689553860821e-01	
diff --git a/ex13a.out b/ex13a.out
index 687ebc49..65c5d82a 100644
--- a/ex13a.out
+++ b/ex13a.out
@@ -13,6 +13,7 @@ Reading data base.
 	EXCHANGE_SPECIES
 	SURFACE_MASTER_SPECIES
 	SURFACE_SPECIES
+	CALCULATE_VALUES
 	RATES
 	END
 ------------------------------------
@@ -141,7 +142,7 @@ Initial solution 1.
 
                                        pH  =   7.000    
                                        pe  =  13.622      Equilibrium with O2(g)
-      Specific Conductance (µS/cm,  25°C)  = 140
+      Specific Conductance (µS/cm,  25°C)  = 141
                           Density (g/cm³)  =   0.99711
                                Volume (L)  =   1.00301
                         Viscosity (mPa s)  =   0.89011
@@ -227,7 +228,7 @@ X                1.000e-03 mol
 
                                        pH  =   7.000      Charge balance
                                        pe  =  13.622      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  25°C)  = 140
+      Specific Conductance (µS/cm,  25°C)  = 141
                           Density (g/cm³)  =   0.99711
                                Volume (L)  =   1.00301
                         Viscosity (mPa s)  =   0.89011
@@ -255,7 +256,7 @@ H(0)          0.000e+00
 K             1.000e-03
    K+              1.000e-03   9.649e-04    -3.000    -3.016    -0.016      9.01
 N(-3)         0.000e+00
-   NH4+            0.000e+00   0.000e+00   -62.898   -62.914    -0.016     17.96
+   NH4+            0.000e+00   0.000e+00   -62.898   -62.914    -0.016     17.89
    NH3             0.000e+00   0.000e+00   -65.158   -65.158     0.000     24.42
 N(0)          1.351e-19
    N2              6.757e-20   6.759e-20   -19.170   -19.170     0.000     29.29
diff --git a/ex13ac.out b/ex13ac.out
index c1ffbb60..7f601aa2 100644
--- a/ex13ac.out
+++ b/ex13ac.out
@@ -13,6 +13,7 @@ Reading data base.
 	EXCHANGE_SPECIES
 	SURFACE_MASTER_SPECIES
 	SURFACE_SPECIES
+	CALCULATE_VALUES
 	RATES
 	END
 ------------------------------------
@@ -141,7 +142,7 @@ Initial solution 1.
 
                                        pH  =   7.000    
                                        pe  =  13.622      Equilibrium with O2(g)
-      Specific Conductance (µS/cm,  25°C)  = 140
+      Specific Conductance (µS/cm,  25°C)  = 141
                           Density (g/cm³)  =   0.99711
                                Volume (L)  =   1.00301
                         Viscosity (mPa s)  =   0.89011
@@ -227,7 +228,7 @@ X                1.000e-03 mol
 
                                        pH  =   7.000      Charge balance
                                        pe  =  13.622      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  25°C)  = 140
+      Specific Conductance (µS/cm,  25°C)  = 141
                           Density (g/cm³)  =   0.99711
                                Volume (L)  =   1.00301
                         Viscosity (mPa s)  =   0.89011
@@ -255,7 +256,7 @@ H(0)          0.000e+00
 K             1.000e-03
    K+              1.000e-03   9.649e-04    -3.000    -3.016    -0.016      9.01
 N(-3)         0.000e+00
-   NH4+            0.000e+00   0.000e+00   -62.898   -62.914    -0.016     17.96
+   NH4+            0.000e+00   0.000e+00   -62.898   -62.914    -0.016     17.89
    NH3             0.000e+00   0.000e+00   -65.158   -65.158     0.000     24.42
 N(0)          1.351e-19
    N2              6.757e-20   6.759e-20   -19.170   -19.170     0.000     29.29
diff --git a/ex13b.out b/ex13b.out
index d3c45b2c..229de687 100644
--- a/ex13b.out
+++ b/ex13b.out
@@ -13,6 +13,7 @@ Reading data base.
 	EXCHANGE_SPECIES
 	SURFACE_MASTER_SPECIES
 	SURFACE_SPECIES
+	CALCULATE_VALUES
 	RATES
 	END
 ------------------------------------
@@ -141,7 +142,7 @@ Initial solution 1.
 
                                        pH  =   7.000    
                                        pe  =  13.622      Equilibrium with O2(g)
-      Specific Conductance (µS/cm,  25°C)  = 140
+      Specific Conductance (µS/cm,  25°C)  = 141
                           Density (g/cm³)  =   0.99711
                                Volume (L)  =   1.00301
                         Viscosity (mPa s)  =   0.89011
@@ -227,7 +228,7 @@ X                1.000e-03 mol
 
                                        pH  =   7.000      Charge balance
                                        pe  =  13.622      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  25°C)  = 140
+      Specific Conductance (µS/cm,  25°C)  = 141
                           Density (g/cm³)  =   0.99711
                                Volume (L)  =   1.00301
                         Viscosity (mPa s)  =   0.89011
@@ -255,7 +256,7 @@ H(0)          0.000e+00
 K             1.000e-03
    K+              1.000e-03   9.649e-04    -3.000    -3.016    -0.016      9.01
 N(-3)         0.000e+00
-   NH4+            0.000e+00   0.000e+00   -62.898   -62.914    -0.016     17.96
+   NH4+            0.000e+00   0.000e+00   -62.898   -62.914    -0.016     17.89
    NH3             0.000e+00   0.000e+00   -65.158   -65.158     0.000     24.42
 N(0)          1.351e-19
    N2              6.757e-20   6.759e-20   -19.170   -19.170     0.000     29.29
diff --git a/ex13c.out b/ex13c.out
index 5b39c4a4..5bbf0c8a 100644
--- a/ex13c.out
+++ b/ex13c.out
@@ -13,6 +13,7 @@ Reading data base.
 	EXCHANGE_SPECIES
 	SURFACE_MASTER_SPECIES
 	SURFACE_SPECIES
+	CALCULATE_VALUES
 	RATES
 	END
 ------------------------------------
@@ -141,7 +142,7 @@ Initial solution 1.
 
                                        pH  =   7.000    
                                        pe  =  13.622      Equilibrium with O2(g)
-      Specific Conductance (µS/cm,  25°C)  = 140
+      Specific Conductance (µS/cm,  25°C)  = 141
                           Density (g/cm³)  =   0.99711
                                Volume (L)  =   1.00301
                         Viscosity (mPa s)  =   0.89011
@@ -227,7 +228,7 @@ X                1.000e-03 mol
 
                                        pH  =   7.000      Charge balance
                                        pe  =  13.622      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  25°C)  = 140
+      Specific Conductance (µS/cm,  25°C)  = 141
                           Density (g/cm³)  =   0.99711
                                Volume (L)  =   1.00301
                         Viscosity (mPa s)  =   0.89011
@@ -255,7 +256,7 @@ H(0)          0.000e+00
 K             1.000e-03
    K+              1.000e-03   9.649e-04    -3.000    -3.016    -0.016      9.01
 N(-3)         0.000e+00
-   NH4+            0.000e+00   0.000e+00   -62.898   -62.914    -0.016     17.96
+   NH4+            0.000e+00   0.000e+00   -62.898   -62.914    -0.016     17.89
    NH3             0.000e+00   0.000e+00   -65.158   -65.158     0.000     24.42
 N(0)          1.351e-19
    N2              6.757e-20   6.759e-20   -19.170   -19.170     0.000     29.29
diff --git a/ex14.out b/ex14.out
index f83c0560..28655381 100644
--- a/ex14.out
+++ b/ex14.out
@@ -13,6 +13,7 @@ Reading data base.
 	EXCHANGE_SPECIES
 	SURFACE_MASTER_SPECIES
 	SURFACE_SPECIES
+	CALCULATE_VALUES
 	RATES
 	END
 ------------------------------------
@@ -87,19 +88,19 @@ Initial solution 1.	Brine
 
                                        pH  =   5.713    
                                        pe  =  14.962      Equilibrium with O2(g)
-      Specific Conductance (µS/cm,  25°C)  = 264118
-                          Density (g/cm³)  =   1.21637
-                               Volume (L)  =   1.13692
-                        Viscosity (mPa s)  =   1.95530
+      Specific Conductance (µS/cm,  25°C)  = 243034
+                          Density (g/cm³)  =   1.21640
+                               Volume (L)  =   1.13690
+                        Viscosity (mPa s)  =   1.95436
                         Activity of water  =   0.785
                  Ionic strength (mol/kgw)  =   7.269e+00
                        Mass of water (kg)  =   1.000e+00
-                 Total alkalinity (eq/kg)  =   3.725e-03
+                 Total alkalinity (eq/kg)  =   3.726e-03
                        Total CO2 (mol/kg)  =   3.960e-03
                          Temperature (°C)  =  25.00
-                  Electrical balance (eq)  =  -2.164e-15
+                  Electrical balance (eq)  =  -2.013e-15
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  12
+                               Iterations  =  11
                                   Total H  = 1.110162e+02
                                   Total O  = 5.553686e+01
 
@@ -113,83 +114,83 @@ Initial solution 1.	Brine
    H2O             5.551e+01   7.846e-01     1.744    -0.105     0.000     18.07
 As            2.500e-08
    H2AsO4-         2.498e-08   1.374e-07    -7.602    -6.862     0.740     (0)  
-   H3AsO4          8.668e-12   4.623e-11   -11.062   -10.335     0.727     (0)  
-   HAsO4-2         8.510e-12   7.778e-09   -11.070    -8.109     2.961     (0)  
-   AsO4-3          2.765e-21   1.270e-14   -20.558   -13.896     6.662     (0)  
+   H3AsO4          8.668e-12   4.622e-11   -11.062   -10.335     0.727     (0)  
+   HAsO4-2         8.511e-12   7.778e-09   -11.070    -8.109     2.961     (0)  
+   AsO4-3          2.766e-21   1.270e-14   -20.558   -13.896     6.662     (0)  
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -144.672  -143.945     0.727     35.46
+   CH4             0.000e+00   0.000e+00  -144.675  -143.948     0.727     35.46
 C(4)          3.960e-03
-   CaHCO3+         1.913e-03   1.159e-03    -2.718    -2.936    -0.218     10.08
-   MgHCO3+         1.571e-03   7.824e-04    -2.804    -3.107    -0.303      6.01
-   CO2             2.346e-04   7.083e-04    -3.630    -3.150     0.480     34.43
-   HCO3-           2.207e-04   1.276e-04    -3.656    -3.894    -0.238     36.42
-   NaHCO3          1.947e-05   9.149e-04    -4.711    -3.039     1.672     28.00
-   CaCO3           6.929e-07   3.695e-06    -6.159    -5.432     0.727    -14.60
-   MgCO3           2.898e-07   1.545e-06    -6.538    -5.811     0.727    -17.09
-   CO3-2           2.763e-08   3.091e-09    -7.559    -8.510    -0.951      9.50
-   (CO2)2          1.727e-09   9.208e-09    -8.763    -8.036     0.727     68.87
+   CaHCO3+         1.902e-03   1.152e-03    -2.721    -2.939    -0.218     10.08
+   MgHCO3+         1.562e-03   7.781e-04    -2.806    -3.109    -0.303      6.01
+   CO2             2.334e-04   7.045e-04    -3.632    -3.152     0.480     34.43
+   HCO3-           2.195e-04   1.270e-04    -3.659    -3.896    -0.238     37.32
+   NaHCO3          4.169e-05   1.186e-03    -4.380    -2.926     1.454     31.73
+   CaCO3           6.889e-07   3.674e-06    -6.162    -5.435     0.727    -14.60
+   MgCO3           2.882e-07   1.537e-06    -6.540    -5.813     0.727    -17.09
+   CO3-2           2.748e-08   3.075e-09    -7.561    -8.512    -0.951     10.19
+   (CO2)2          1.709e-09   9.111e-09    -8.767    -8.040     0.727     68.87
 Ca            4.655e-01
-   Ca+2            4.635e-01   7.115e-01    -0.334    -0.148     0.186    -13.79
-   CaHCO3+         1.913e-03   1.159e-03    -2.718    -2.936    -0.218     10.08
-   CaSO4           1.076e-04   5.737e-04    -3.968    -3.241     0.727      7.50
-   CaCO3           6.929e-07   3.695e-06    -6.159    -5.432     0.727    -14.60
-   CaOH+           8.702e-09   4.785e-08    -8.060    -7.320     0.740     (0)  
-   CaHSO4+         1.328e-09   7.302e-09    -8.877    -8.137     0.740     (0)  
+   Ca+2            4.633e-01   7.112e-01    -0.334    -0.148     0.186    -13.79
+   CaHCO3+         1.902e-03   1.152e-03    -2.721    -2.939    -0.218     10.08
+   CaSO4           3.220e-04   1.717e-03    -3.492    -2.765     0.727      7.50
+   CaCO3           6.889e-07   3.674e-06    -6.162    -5.435     0.727    -14.60
+   CaOH+           8.698e-09   4.782e-08    -8.061    -7.320     0.740     (0)  
+   CaHSO4+         3.975e-09   2.186e-08    -8.401    -7.660     0.740     (0)  
 Cl            6.642e+00
    Cl-             6.642e+00   4.165e+00     0.822     0.620    -0.203     20.27
-   HCl             2.238e-09   2.778e-06    -8.650    -5.556     3.094     (0)  
+   HCl             2.239e-09   2.778e-06    -8.650    -5.556     3.094     (0)  
 H(0)          0.000e+00
    H2              0.000e+00   0.000e+00   -45.226   -44.499     0.727     28.61
 Mg            1.609e-01
-   Mg+2            1.593e-01   5.239e-01    -0.798    -0.281     0.517    -17.22
-   MgHCO3+         1.571e-03   7.824e-04    -2.804    -3.107    -0.303      6.01
-   MgSO4           2.187e-05   6.220e-04    -4.660    -3.206     1.454     -0.83
-   MgOH+           1.231e-06   7.707e-07    -5.910    -6.113    -0.204     (0)  
-   MgCO3           2.898e-07   1.545e-06    -6.538    -5.811     0.727    -17.09
-   Mg(SO4)2-2      2.456e-08   9.289e-09    -7.610    -8.032    -0.422     60.47
+   Mg+2            1.593e-01   5.238e-01    -0.798    -0.281     0.517    -17.22
+   MgHCO3+         1.562e-03   7.781e-04    -2.806    -3.109    -0.303      6.01
+   MgSO4           6.548e-05   1.862e-03    -4.184    -2.730     1.454     -7.92
+   MgOH+           1.231e-06   7.705e-07    -5.910    -6.113    -0.204     (0)  
+   MgCO3           2.882e-07   1.537e-06    -6.540    -5.813     0.727    -17.09
+   Mg(SO4)2-2      2.202e-07   8.328e-08    -6.657    -7.079    -0.422     54.97
 Na            5.402e+00
-   Na+             5.397e+00   1.072e+01     0.732     1.030     0.298      1.52
-   NaSO4-          4.504e-03   1.899e-04    -2.346    -3.722    -1.375     44.00
-   NaHCO3          1.947e-05   9.149e-04    -4.711    -3.039     1.672     28.00
+   Na+             5.398e+00   1.072e+01     0.732     1.030     0.298      1.52
+   NaSO4-          4.064e-03   2.370e-03    -2.391    -2.625    -0.234     35.76
+   NaHCO3          4.169e-05   1.186e-03    -4.380    -2.926     1.454     31.73
    NaOH            8.245e-19   4.397e-18   -18.084   -17.357     0.727     (0)  
-O(0)          9.586e-05
+O(0)          9.587e-05
    O2              4.793e-05   2.556e-04    -4.319    -3.592     0.727     30.40
 S(-2)         0.000e+00
-   H2S             0.000e+00   0.000e+00  -141.880  -141.153     0.727     36.27
-   HS-             0.000e+00   0.000e+00  -142.046  -142.382    -0.335     23.12
-   S-2             0.000e+00   0.000e+00  -148.573  -149.587    -1.013     (0)  
-   (H2S)2          0.000e+00   0.000e+00  -284.311  -283.584     0.727     30.09
+   H2S             0.000e+00   0.000e+00  -141.404  -140.677     0.727     36.27
+   HS-             0.000e+00   0.000e+00  -141.570  -141.905    -0.335     23.12
+   S-2             0.000e+00   0.000e+00  -148.097  -149.110    -1.013     (0)  
+   (H2S)2          0.000e+00   0.000e+00  -283.358  -282.631     0.727     30.09
 S(6)          4.725e-03
-   NaSO4-          4.504e-03   1.899e-04    -2.346    -3.722    -1.375     44.00
-   CaSO4           1.076e-04   5.737e-04    -3.968    -3.241     0.727      7.50
-   SO4-2           9.132e-05   4.534e-06    -4.039    -5.344    -1.304     24.85
-   MgSO4           2.187e-05   6.220e-04    -4.660    -3.206     1.454     -0.83
-   Mg(SO4)2-2      2.456e-08   9.289e-09    -7.610    -8.032    -0.422     60.47
-   CaHSO4+         1.328e-09   7.302e-09    -8.877    -8.137     0.740     (0)  
-   HSO4-           1.553e-10   8.536e-10    -9.809    -9.069     0.740     42.16
+   NaSO4-          4.064e-03   2.370e-03    -2.391    -2.625    -0.234     35.76
+   CaSO4           3.220e-04   1.717e-03    -3.492    -2.765     0.727      7.50
+   SO4-2           2.735e-04   1.358e-05    -3.563    -4.867    -1.304     85.83
+   MgSO4           6.548e-05   1.862e-03    -4.184    -2.730     1.454     -7.92
+   Mg(SO4)2-2      2.202e-07   8.328e-08    -6.657    -7.079    -0.422     54.97
+   CaHSO4+         3.975e-09   2.186e-08    -8.401    -7.660     0.740     (0)  
+   HSO4-           4.649e-10   2.556e-09    -9.333    -8.592     0.740     42.16
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
-  Anhydrite        -1.21     -5.49   -4.28  CaSO4
+  Anhydrite        -0.74     -5.02   -4.28  CaSO4
   Aragonite        -0.32     -8.66   -8.34  CaCO3
   Calcite          -0.18     -8.66   -8.48  CaCO3
-  CH4(g)         -141.14   -143.95   -2.80  CH4
+  CH4(g)         -141.15   -143.95   -2.80  CH4
   CO2(g)           -1.68     -3.15   -1.47  CO2
-  Dolomite         -0.36    -17.45  -17.08  CaMg(CO3)2
-  Epsomite         -4.62     -6.36   -1.74  MgSO4:7H2O
-  Gypsum           -1.12     -5.70   -4.58  CaSO4:2H2O
+  Dolomite         -0.37    -17.45  -17.08  CaMg(CO3)2
+  Epsomite         -4.15     -5.89   -1.74  MgSO4:7H2O
+  Gypsum           -0.64     -5.23   -4.58  CaSO4:2H2O
   H2(g)           -41.40    -44.50   -3.10  H2
   H2O(g)           -1.61     -0.11    1.50  H2O
-  H2S(g)         -140.16   -148.09   -7.94  H2S
+  H2S(g)         -139.68   -147.62   -7.94  H2S
   Halite            0.08      1.65    1.57  NaCl
-  Hexahydrite      -4.69     -6.26   -1.57  MgSO4:6H2O
-  Kieserite        -4.57     -5.73   -1.16  MgSO4:H2O
-  Mirabilite       -3.10     -4.34   -1.24  Na2SO4:10H2O
+  Hexahydrite      -4.21     -5.78   -1.57  MgSO4:6H2O
+  Kieserite        -4.09     -5.25   -1.16  MgSO4:H2O
+  Mirabilite       -2.62     -3.86   -1.24  Na2SO4:10H2O
   O2(g)            -0.70     -3.59   -2.89  O2	 Pressure   0.2 atm, phi 1.000
-  Sulfur         -104.69    -99.80    4.88  S
-  Thenardite       -2.98     -3.28   -0.30  Na2SO4
+  Sulfur         -104.21    -99.33    4.88  S
+  Thenardite       -2.51     -2.81   -0.30  Na2SO4
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -229,15 +230,15 @@ Using pure phase assemblage 1.
                                                       Moles in assemblage
 Phase               SI  log IAP  log K(T, P)   Initial       Final       Delta
 
-Calcite           0.00    -8.48     -8.48    1.000e-01   1.049e-01   4.907e-03
-Dolomite          0.00   -17.08    -17.08    1.600e+00   1.598e+00  -2.489e-03
+Calcite           0.00    -8.48     -8.48    1.000e-01   1.049e-01   4.857e-03
+Dolomite          0.00   -17.08    -17.08    1.600e+00   1.598e+00  -2.464e-03
 
 -----------------------------Solution composition------------------------------
 
 	Elements           Molality       Moles
 
 	As                2.500e-08   2.500e-08
-	C                 4.031e-03   4.031e-03
+	C                 4.032e-03   4.032e-03
 	Ca                4.631e-01   4.631e-01
 	Cl                6.642e+00   6.642e+00
 	Mg                1.634e-01   1.634e-01
@@ -246,111 +247,111 @@ Dolomite          0.00   -17.08    -17.08    1.600e+00   1.598e+00  -2.489e-03
 
 ----------------------------Description of solution----------------------------
 
-                                       pH  =   5.879      Charge balance
-                                       pe  =  14.796      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  25°C)  = 264107
-                          Density (g/cm³)  =   1.21635
-                               Volume (L)  =   1.13691
-                        Viscosity (mPa s)  =   1.95565
+                                       pH  =   5.881      Charge balance
+                                       pe  =  14.794      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm,  25°C)  = 242989
+                          Density (g/cm³)  =   1.21638
+                               Volume (L)  =   1.13689
+                        Viscosity (mPa s)  =   1.95471
                         Activity of water  =   0.785
                  Ionic strength (mol/kgw)  =   7.269e+00
                        Mass of water (kg)  =   1.000e+00
-                 Total alkalinity (eq/kg)  =   3.867e-03
-                       Total CO2 (mol/kg)  =   4.031e-03
+                 Total alkalinity (eq/kg)  =   3.869e-03
+                       Total CO2 (mol/kg)  =   4.032e-03
                          Temperature (°C)  =  25.00
-                  Electrical balance (eq)  =   7.756e-13
+                  Electrical balance (eq)  =   8.401e-13
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
                                Iterations  =   3
                                   Total H  = 1.110162e+02
-                                  Total O  = 5.553707e+01
+                                  Total O  = 5.553708e+01
 
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
    Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
-   H+              1.882e-06   1.322e-06    -5.725    -5.879    -0.153      0.00
-   OH-             1.300e-08   6.005e-09    -7.886    -8.221    -0.335      6.33
+   H+              1.872e-06   1.315e-06    -5.728    -5.881    -0.153      0.00
+   OH-             1.307e-08   6.038e-09    -7.884    -8.219    -0.335      6.33
    H2O             5.551e+01   7.846e-01     1.744    -0.105     0.000     18.07
 As            2.500e-08
    H2AsO4-         2.498e-08   1.374e-07    -7.602    -6.862     0.740     (0)  
-   HAsO4-2         1.246e-11   1.139e-08   -10.904    -7.944     2.961     (0)  
-   H3AsO4          5.919e-12   3.157e-11   -11.228   -10.501     0.727     (0)  
-   AsO4-3          5.930e-21   2.724e-14   -20.227   -13.565     6.662     (0)  
+   HAsO4-2         1.253e-11   1.145e-08   -10.902    -7.941     2.961     (0)  
+   H3AsO4          5.887e-12   3.139e-11   -11.230   -10.503     0.727     (0)  
+   AsO4-3          5.997e-21   2.753e-14   -20.222   -13.560     6.662     (0)  
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -144.824  -144.097     0.727     35.46
-C(4)          4.031e-03
-   CaHCO3+         1.967e-03   1.191e-03    -2.706    -2.924    -0.218     10.08
-   MgHCO3+         1.648e-03   8.210e-04    -2.783    -3.086    -0.303      6.01
-   HCO3-           2.281e-04   1.319e-04    -3.642    -3.880    -0.238     36.42
-   CO2             1.656e-04   5.000e-04    -3.781    -3.301     0.480     34.43
-   NaHCO3          2.013e-05   9.457e-04    -4.696    -3.024     1.672     28.00
+   CH4             0.000e+00   0.000e+00  -144.828  -144.101     0.727     35.46
+C(4)          4.032e-03
+   CaHCO3+         1.956e-03   1.185e-03    -2.709    -2.926    -0.218     10.08
+   MgHCO3+         1.640e-03   8.166e-04    -2.785    -3.088    -0.303      6.01
+   HCO3-           2.270e-04   1.313e-04    -3.644    -3.882    -0.238     37.31
+   CO2             1.639e-04   4.948e-04    -3.785    -3.306     0.480     34.43
+   NaHCO3          4.311e-05   1.226e-03    -4.365    -2.912     1.454     31.73
    CaCO3           1.043e-06   5.563e-06    -5.982    -5.255     0.727    -14.60
    MgCO3           4.453e-07   2.375e-06    -6.351    -5.624     0.727    -17.09
-   CO3-2           4.182e-08   4.679e-09    -7.379    -8.330    -0.951      9.50
-   (CO2)2          8.605e-10   4.588e-09    -9.065    -8.338     0.727     68.87
+   CO3-2           4.184e-08   4.681e-09    -7.378    -8.330    -0.951     10.19
+   (CO2)2          8.427e-10   4.494e-09    -9.074    -8.347     0.727     68.87
 Ca            4.631e-01
-   Ca+2            4.610e-01   7.077e-01    -0.336    -0.150     0.186    -13.79
-   CaHCO3+         1.967e-03   1.191e-03    -2.706    -2.924    -0.218     10.08
-   CaSO4           1.070e-04   5.707e-04    -3.971    -3.244     0.727      7.50
+   Ca+2            4.608e-01   7.074e-01    -0.336    -0.150     0.186    -13.79
+   CaHCO3+         1.956e-03   1.185e-03    -2.709    -2.926    -0.218     10.08
+   CaSO4           3.204e-04   1.708e-03    -3.494    -2.767     0.727      7.50
    CaCO3           1.043e-06   5.563e-06    -5.982    -5.255     0.727    -14.60
-   CaOH+           1.267e-08   6.969e-08    -7.897    -7.157     0.740     (0)  
-   CaHSO4+         9.022e-10   4.961e-09    -9.045    -8.304     0.740     (0)  
+   CaOH+           1.274e-08   7.004e-08    -7.895    -7.155     0.740     (0)  
+   CaHSO4+         2.686e-09   1.477e-08    -8.571    -7.831     0.740     (0)  
 Cl            6.642e+00
    Cl-             6.642e+00   4.165e+00     0.822     0.620    -0.203     20.27
-   HCl             1.529e-09   1.897e-06    -8.816    -5.722     3.094     (0)  
+   HCl             1.521e-09   1.887e-06    -8.818    -5.724     3.094     (0)  
 H(0)          0.000e+00
    H2              0.000e+00   0.000e+00   -45.226   -44.499     0.727     28.61
 Mg            1.634e-01
-   Mg+2            1.617e-01   5.318e-01    -0.791    -0.274     0.517    -17.22
-   MgHCO3+         1.648e-03   8.210e-04    -2.783    -3.086    -0.303      6.01
-   MgSO4           2.220e-05   6.314e-04    -4.654    -3.200     1.454     -0.83
-   MgOH+           1.831e-06   1.146e-06    -5.737    -5.941    -0.204     (0)  
+   Mg+2            1.617e-01   5.316e-01    -0.791    -0.274     0.517    -17.22
+   MgHCO3+         1.640e-03   8.166e-04    -2.785    -3.088    -0.303      6.01
+   MgSO4           6.648e-05   1.890e-03    -4.177    -2.723     1.454     -7.92
+   MgOH+           1.840e-06   1.151e-06    -5.735    -5.939    -0.204     (0)  
    MgCO3           4.453e-07   2.375e-06    -6.351    -5.624     0.727    -17.09
-   Mg(SO4)2-2      2.494e-08   9.431e-09    -7.603    -8.025    -0.422     60.47
+   Mg(SO4)2-2      2.236e-07   8.455e-08    -6.651    -7.073    -0.422     54.97
 Na            5.402e+00
-   Na+             5.397e+00   1.072e+01     0.732     1.030     0.298      1.52
-   NaSO4-          4.504e-03   1.899e-04    -2.346    -3.721    -1.375     43.99
-   NaHCO3          2.013e-05   9.457e-04    -4.696    -3.024     1.672     28.00
-   NaOH            1.207e-18   6.438e-18   -17.918   -17.191     0.727     (0)  
-O(0)          9.586e-05
+   Na+             5.398e+00   1.072e+01     0.732     1.030     0.298      1.52
+   NaSO4-          4.064e-03   2.370e-03    -2.391    -2.625    -0.234     35.76
+   NaHCO3          4.311e-05   1.226e-03    -4.365    -2.912     1.454     31.73
+   NaOH            1.214e-18   6.474e-18   -17.916   -17.189     0.727     (0)  
+O(0)          9.587e-05
    O2              4.793e-05   2.556e-04    -4.319    -3.592     0.727     30.40
 S(-2)         0.000e+00
-   H2S             0.000e+00   0.000e+00  -142.211  -141.484     0.727     36.27
-   HS-             0.000e+00   0.000e+00  -142.212  -142.547    -0.335     23.12
-   S-2             0.000e+00   0.000e+00  -148.573  -149.587    -1.013     (0)  
-   (H2S)2          0.000e+00   0.000e+00  -284.974  -284.247     0.727     30.09
+   HS-             0.000e+00   0.000e+00  -141.738  -142.073    -0.335     23.12
+   H2S             0.000e+00   0.000e+00  -141.739  -141.013     0.727     36.27
+   S-2             0.000e+00   0.000e+00  -148.097  -149.110    -1.013     (0)  
+   (H2S)2          0.000e+00   0.000e+00  -284.030  -283.303     0.727     30.09
 S(6)          4.725e-03
-   NaSO4-          4.504e-03   1.899e-04    -2.346    -3.721    -1.375     43.99
-   CaSO4           1.070e-04   5.707e-04    -3.971    -3.244     0.727      7.50
-   SO4-2           9.132e-05   4.534e-06    -4.039    -5.343    -1.304     24.85
-   MgSO4           2.220e-05   6.314e-04    -4.654    -3.200     1.454     -0.83
-   Mg(SO4)2-2      2.494e-08   9.431e-09    -7.603    -8.025    -0.422     60.47
-   CaHSO4+         9.022e-10   4.961e-09    -9.045    -8.304     0.740     (0)  
-   HSO4-           1.060e-10   5.830e-10    -9.975    -9.234     0.740     42.16
+   NaSO4-          4.064e-03   2.370e-03    -2.391    -2.625    -0.234     35.76
+   CaSO4           3.204e-04   1.708e-03    -3.494    -2.767     0.727      7.50
+   SO4-2           2.735e-04   1.358e-05    -3.563    -4.867    -1.304     85.83
+   MgSO4           6.648e-05   1.890e-03    -4.177    -2.723     1.454     -7.92
+   Mg(SO4)2-2      2.236e-07   8.455e-08    -6.651    -7.073    -0.422     54.97
+   CaHSO4+         2.686e-09   1.477e-08    -8.571    -7.831     0.740     (0)  
+   HSO4-           3.158e-10   1.737e-09    -9.501    -8.760     0.740     42.16
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
-  Anhydrite        -1.22     -5.49   -4.28  CaSO4
+  Anhydrite        -0.74     -5.02   -4.28  CaSO4
   Aragonite        -0.14     -8.48   -8.34  CaCO3
   Calcite           0.00     -8.48   -8.48  CaCO3
-  CH4(g)         -141.29   -144.10   -2.80  CH4
-  CO2(g)           -1.83     -3.30   -1.47  CO2
+  CH4(g)         -141.30   -144.10   -2.80  CH4
+  CO2(g)           -1.84     -3.31   -1.47  CO2
   Dolomite          0.00    -17.08  -17.08  CaMg(CO3)2
-  Epsomite         -4.62     -6.36   -1.74  MgSO4:7H2O
-  Gypsum           -1.12     -5.70   -4.58  CaSO4:2H2O
+  Epsomite         -4.14     -5.88   -1.74  MgSO4:7H2O
+  Gypsum           -0.65     -5.23   -4.58  CaSO4:2H2O
   H2(g)           -41.40    -44.50   -3.10  H2
   H2O(g)           -1.61     -0.11    1.50  H2O
-  H2S(g)         -140.49   -148.43   -7.94  H2S
+  H2S(g)         -140.02   -147.95   -7.94  H2S
   Halite            0.08      1.65    1.57  NaCl
-  Hexahydrite      -4.68     -6.25   -1.57  MgSO4:6H2O
-  Kieserite        -4.56     -5.72   -1.16  MgSO4:H2O
-  Mirabilite       -3.10     -4.34   -1.24  Na2SO4:10H2O
+  Hexahydrite      -4.21     -5.77   -1.57  MgSO4:6H2O
+  Kieserite        -4.09     -5.25   -1.16  MgSO4:H2O
+  Mirabilite       -2.62     -3.86   -1.24  Na2SO4:10H2O
   O2(g)            -0.70     -3.59   -2.89  O2
-  Sulfur         -105.02   -100.14    4.88  S
-  Thenardite       -2.98     -3.28   -0.30  Na2SO4
+  Sulfur         -104.55    -99.66    4.88  S
+  Thenardite       -2.51     -2.81   -0.30  Na2SO4
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -384,8 +385,8 @@ X                1.000e+00 mol
 	Species             Moles      alents      Fraction     Gamma
 
 	NaX               9.010e-01   9.010e-01   9.010e-01     0.298
-	CaX2              4.053e-02   8.105e-02   8.105e-02     0.186
-	MgX2              8.970e-03   1.794e-02   1.794e-02     0.517
+	CaX2              4.051e-02   8.102e-02   8.102e-02     0.186
+	MgX2              8.966e-03   1.793e-02   1.793e-02     0.517
 
 ------------------------------------------------------
 Beginning of initial surface-composition calculations.
@@ -396,11 +397,11 @@ Surface 1.
 Diffuse Double Layer Surface-Complexation Model
 
 Surf          
-	  5.179e-02  Surface charge, eq
-	  2.776e-01  sigma, C/m²
-	  4.071e-02  psi, V
-	 -1.584e+00  -F*psi/RT
-	  2.051e-01  exp(-F*psi/RT)
+	  5.172e-02  Surface charge, eq
+	  2.772e-01  sigma, C/m²
+	  4.066e-02  psi, V
+	 -1.583e+00  -F*psi/RT
+	  2.054e-01  exp(-F*psi/RT)
 	  6.000e+02  specific area, m²/g
 	  1.800e+04  m² for   3.000e+01 g
 
@@ -410,12 +411,12 @@ Surf
 	                                   Mole                     Log
 	Species               Moles    Fraction    Molality    Molality
 
-	SurfOH2+          5.673e-02       0.810   5.673e-02      -1.246
-	SurfOH            1.073e-02       0.153   1.073e-02      -1.969
-	SurfOHAsO4-3      1.289e-03       0.018   1.289e-03      -2.890
-	SurfHAsO4-        1.028e-03       0.015   1.028e-03      -2.988
-	SurfH2AsO4        1.759e-04       0.003   1.759e-04      -3.755
-	SurfO-            4.649e-05       0.001   4.649e-05      -4.333
+	SurfOH2+          5.669e-02       0.810   5.669e-02      -1.246
+	SurfOH            1.076e-02       0.154   1.076e-02      -1.968
+	SurfOHAsO4-3      1.299e-03       0.019   1.299e-03      -2.886
+	SurfHAsO4-        1.029e-03       0.015   1.029e-03      -2.988
+	SurfH2AsO4        1.754e-04       0.003   1.754e-04      -3.756
+	SurfO-            4.679e-05       0.001   4.679e-05      -4.330
 
 ------------------
 End of simulation.
@@ -463,17 +464,17 @@ Initial solution 0.	20 x precipitation
 
                                        pH  =   4.600    
                                        pe  =  16.022      Equilibrium with O2(g)
-      Specific Conductance (µS/cm,  25°C)  = 82
+      Specific Conductance (µS/cm,  25°C)  = 81
                           Density (g/cm³)  =   0.99708
                                Volume (L)  =   1.00298
-                        Viscosity (mPa s)  =   0.89051
+                        Viscosity (mPa s)  =   0.89050
                         Activity of water  =   1.000
-                 Ionic strength (mol/kgw)  =   1.037e-03
+                 Ionic strength (mol/kgw)  =   1.036e-03
                        Mass of water (kg)  =   1.000e+00
                  Total alkalinity (eq/kg)  =  -2.630e-05
                        Total CO2 (mol/kg)  =   1.096e-05
                          Temperature (°C)  =  25.00
-                  Electrical balance (eq)  =   7.501e-16
+                  Electrical balance (eq)  =   7.480e-16
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
                                Iterations  =   9
                                   Total H  = 1.110125e+02
@@ -491,53 +492,53 @@ C(-4)         0.000e+00
    CH4             0.000e+00   0.000e+00  -145.553  -145.553     0.000     35.46
 C(4)          1.096e-05
    CO2             1.076e-05   1.076e-05    -4.968    -4.968     0.000     34.43
-   HCO3-           1.975e-07   1.906e-07    -6.704    -6.720    -0.016     24.55
+   HCO3-           1.975e-07   1.906e-07    -6.704    -6.720    -0.016     24.58
    CaHCO3+         4.061e-10   3.919e-10    -9.391    -9.407    -0.015      9.67
-   MgHCO3+         6.871e-11   6.627e-11   -10.163   -10.179    -0.016      5.48
-   NaHCO3          1.506e-11   1.507e-11   -10.822   -10.822     0.000     28.00
+   MgHCO3+         6.872e-11   6.627e-11   -10.163   -10.179    -0.016      5.48
+   NaHCO3          1.957e-11   1.958e-11   -10.708   -10.708     0.000     31.73
    (CO2)2          2.126e-12   2.127e-12   -11.672   -11.672     0.000     68.87
-   CO3-2           4.106e-13   3.558e-13   -12.387   -12.449    -0.062     -4.07
-   CaCO3           9.631e-14   9.633e-14   -13.016   -13.016     0.000    -14.60
+   CO3-2           4.105e-13   3.558e-13   -12.387   -12.449    -0.062     -3.93
+   CaCO3           9.632e-14   9.634e-14   -13.016   -13.016     0.000    -14.60
    MgCO3           1.009e-14   1.009e-14   -13.996   -13.996     0.000    -17.09
 Ca            1.916e-04
    Ca+2            1.860e-04   1.612e-04    -3.731    -3.793    -0.062    -18.14
-   CaSO4           5.640e-06   5.642e-06    -5.249    -5.249     0.000      7.50
-   CaHSO4+         9.659e-10   9.315e-10    -9.015    -9.031    -0.016     (0)  
+   CaSO4           5.634e-06   5.635e-06    -5.249    -5.249     0.000      7.50
+   CaHSO4+         9.648e-10   9.304e-10    -9.016    -9.031    -0.016     (0)  
    CaHCO3+         4.061e-10   3.919e-10    -9.391    -9.407    -0.015      9.67
    CaOH+           1.104e-12   1.065e-12   -11.957   -11.973    -0.016     (0)  
-   CaCO3           9.631e-14   9.633e-14   -13.016   -13.016     0.000    -14.60
+   CaCO3           9.632e-14   9.634e-14   -13.016   -13.016     0.000    -14.60
 Cl            1.337e-04
    Cl-             1.337e-04   1.289e-04    -3.874    -3.890    -0.016     18.08
    HCl             1.114e-09   1.116e-09    -8.953    -8.952     0.000     (0)  
 H(0)          0.000e+00
    H2              0.000e+00   0.000e+00   -44.394   -44.394     0.000     28.61
 Mg            3.580e-05
-   Mg+2            3.426e-05   2.972e-05    -4.465    -4.527    -0.062    -21.82
-   MgSO4           1.531e-06   1.532e-06    -5.815    -5.815     0.000     -0.83
-   Mg(SO4)2-2      1.143e-09   9.931e-10    -8.942    -9.003    -0.061     34.98
-   MgHCO3+         6.871e-11   6.627e-11   -10.163   -10.179    -0.016      5.48
-   MgOH+           4.450e-12   4.295e-12   -11.352   -11.367    -0.015     (0)  
+   Mg+2            3.427e-05   2.972e-05    -4.465    -4.527    -0.062    -21.82
+   MgSO4           1.529e-06   1.530e-06    -5.816    -5.815     0.000     -7.92
+   Mg(SO4)2-2      1.140e-09   9.908e-10    -8.943    -9.004    -0.061     -4.49
+   MgHCO3+         6.872e-11   6.627e-11   -10.163   -10.179    -0.016      5.48
+   MgOH+           4.450e-12   4.296e-12   -11.352   -11.367    -0.015     (0)  
    MgCO3           1.009e-14   1.009e-14   -13.996   -13.996     0.000    -17.09
 Na            1.227e-04
-   Na+             1.226e-04   1.182e-04    -3.912    -3.927    -0.016     -1.48
-   NaSO4-          9.443e-08   9.092e-08    -7.025    -7.041    -0.016     14.54
-   NaHCO3          1.506e-11   1.507e-11   -10.822   -10.822     0.000     28.00
-   NaOH            4.763e-24   4.764e-24   -23.322   -23.322     0.000     (0)  
+   Na+             1.223e-04   1.179e-04    -3.913    -3.928    -0.016     -1.48
+   NaSO4-          3.912e-07   3.775e-07    -6.408    -6.423    -0.016    -20.88
+   NaHCO3          1.957e-11   1.958e-11   -10.708   -10.708     0.000     31.73
+   NaOH            4.751e-24   4.753e-24   -23.323   -23.323     0.000     (0)  
 O(0)          5.111e-04
    O2              2.555e-04   2.556e-04    -3.593    -3.592     0.000     30.40
 S(-2)         0.000e+00
-   H2S             0.000e+00   0.000e+00  -137.289  -137.289     0.000     36.27
-   HS-             0.000e+00   0.000e+00  -139.615  -139.631    -0.016     20.60
-   S-2             0.000e+00   0.000e+00  -147.887  -147.949    -0.062     (0)  
-   (H2S)2          0.000e+00   0.000e+00  -275.857  -275.857     0.000     30.09
+   H2S             0.000e+00   0.000e+00  -137.290  -137.290     0.000     36.27
+   HS-             0.000e+00   0.000e+00  -139.616  -139.632    -0.016     20.60
+   S-2             0.000e+00   0.000e+00  -147.887  -147.950    -0.062     (0)  
+   (H2S)2          0.000e+00   0.000e+00  -275.858  -275.858     0.000     30.09
 S(6)          2.351e-04
-   SO4-2           2.273e-04   1.969e-04    -3.643    -3.706    -0.062     14.79
-   CaSO4           5.640e-06   5.642e-06    -5.249    -5.249     0.000      7.50
-   MgSO4           1.531e-06   1.532e-06    -5.815    -5.815     0.000     -0.83
-   HSO4-           4.985e-07   4.808e-07    -6.302    -6.318    -0.016     40.28
-   NaSO4-          9.443e-08   9.092e-08    -7.025    -7.041    -0.016     14.54
-   Mg(SO4)2-2      1.143e-09   9.931e-10    -8.942    -9.003    -0.061     34.98
-   CaHSO4+         9.659e-10   9.315e-10    -9.015    -9.031    -0.016     (0)  
+   SO4-2           2.270e-04   1.966e-04    -3.644    -3.706    -0.062     15.61
+   CaSO4           5.634e-06   5.635e-06    -5.249    -5.249     0.000      7.50
+   MgSO4           1.529e-06   1.530e-06    -5.816    -5.815     0.000     -7.92
+   HSO4-           4.979e-07   4.802e-07    -6.303    -6.319    -0.016     40.28
+   NaSO4-          3.912e-07   3.775e-07    -6.408    -6.423    -0.016    -20.88
+   Mg(SO4)2-2      1.140e-09   9.908e-10    -8.943    -9.004    -0.061     -4.49
+   CaHSO4+         9.648e-10   9.304e-10    -9.016    -9.031    -0.016     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
@@ -553,7 +554,7 @@ S(6)          2.351e-04
   Gypsum           -2.92     -7.50   -4.58  CaSO4:2H2O
   H2(g)           -41.29    -44.39   -3.10  H2
   H2O(g)           -1.50     -0.00    1.50  H2O
-  H2S(g)         -136.29   -144.23   -7.94  H2S
+  H2S(g)         -136.30   -144.23   -7.94  H2S
   Halite           -9.39     -7.82    1.57  NaCl
   Hexahydrite      -6.67     -8.23   -1.57  MgSO4:6H2O
   Kieserite        -7.07     -8.23   -1.16  MgSO4:H2O
@@ -587,7 +588,7 @@ Dolomite          0.00   -17.08    -17.08    1.600e+00   1.599e+00  -1.366e-03
 
 	Elements           Molality       Moles
 
-	C                 7.132e-03   7.132e-03
+	C                 7.133e-03   7.132e-03
 	Ca                1.874e-03   1.874e-03
 	Cl                1.337e-04   1.337e-04
 	Mg                1.402e-03   1.402e-03
@@ -598,17 +599,17 @@ Dolomite          0.00   -17.08    -17.08    1.600e+00   1.599e+00  -1.366e-03
 
                                        pH  =   7.048      Charge balance
                                        pe  =  13.574      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  25°C)  = 588
+      Specific Conductance (µS/cm,  25°C)  = 604
                           Density (g/cm³)  =   0.99747
                                Volume (L)  =   1.00305
-                        Viscosity (mPa s)  =   0.89326
+                        Viscosity (mPa s)  =   0.89401
                         Activity of water  =   1.000
                  Ionic strength (mol/kgw)  =   9.649e-03
                        Mass of water (kg)  =   9.999e-01
                  Total alkalinity (eq/kg)  =   6.070e-03
-                       Total CO2 (mol/kg)  =   7.132e-03
+                       Total CO2 (mol/kg)  =   7.133e-03
                          Temperature (°C)  =  25.00
-                  Electrical balance (eq)  =   2.096e-15
+                  Electrical balance (eq)  =   2.082e-15
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
                                Iterations  =   9
                                   Total H  = 1.110125e+02
@@ -624,55 +625,55 @@ Dolomite          0.00   -17.08    -17.08    1.600e+00   1.599e+00  -1.366e-03
    H2O             5.551e+01   9.998e-01     1.744    -0.000     0.000     18.07
 C(-4)         0.000e+00
    CH4             0.000e+00   0.000e+00  -143.556  -143.555     0.001     35.46
-C(4)          7.132e-03
-   HCO3-           5.895e-03   5.344e-03    -2.229    -2.272    -0.043     24.65
+C(4)          7.133e-03
+   HCO3-           5.895e-03   5.344e-03    -2.230    -2.272    -0.043     24.65
    CO2             1.074e-03   1.076e-03    -2.969    -2.968     0.001     34.43
    CaHCO3+         8.885e-05   8.066e-05    -4.051    -4.093    -0.042      9.72
    MgHCO3+         6.157e-05   5.559e-05    -4.211    -4.255    -0.044      5.53
    CaCO3           5.551e-06   5.563e-06    -5.256    -5.255     0.001    -14.60
-   CO3-2           4.146e-06   2.799e-06    -5.382    -5.553    -0.171     -3.79
+   CO3-2           4.146e-06   2.799e-06    -5.382    -5.553    -0.171     -3.67
    MgCO3           2.369e-06   2.375e-06    -5.625    -5.624     0.001    -17.09
-   NaHCO3          3.930e-07   3.951e-07    -6.406    -6.403     0.002     28.00
+   NaHCO3          5.111e-07   5.134e-07    -6.291    -6.290     0.002     31.73
    (CO2)2          2.120e-08   2.125e-08    -7.674    -7.673     0.001     68.87
 Ca            1.874e-03
    Ca+2            1.754e-03   1.183e-03    -2.756    -2.927    -0.171    -17.93
    CaHCO3+         8.885e-05   8.066e-05    -4.051    -4.093    -0.042      9.72
-   CaSO4           2.555e-05   2.560e-05    -4.593    -4.592     0.001      7.50
+   CaSO4           2.553e-05   2.558e-05    -4.593    -4.592     0.001      7.50
    CaCO3           5.551e-06   5.563e-06    -5.256    -5.255     0.001    -14.60
    CaOH+           2.427e-09   2.193e-09    -8.615    -8.659    -0.044     (0)  
-   CaHSO4+         1.668e-11   1.507e-11   -10.778   -10.822    -0.044     (0)  
+   CaHSO4+         1.667e-11   1.506e-11   -10.778   -10.822    -0.044     (0)  
 Cl            1.337e-04
    Cl-             1.337e-04   1.206e-04    -3.874    -3.919    -0.045     18.14
    HCl             3.686e-12   3.721e-12   -11.433   -11.429     0.004     (0)  
 H(0)          0.000e+00
    H2              0.000e+00   0.000e+00   -44.395   -44.394     0.001     28.61
 Mg            1.402e-03
-   Mg+2            1.310e-03   8.890e-04    -2.883    -3.051    -0.168    -21.62
+   Mg+2            1.310e-03   8.891e-04    -2.883    -3.051    -0.168    -21.62
    MgHCO3+         6.157e-05   5.559e-05    -4.211    -4.255    -0.044      5.53
-   MgSO4           2.820e-05   2.833e-05    -4.550    -4.548     0.002     -0.83
+   MgSO4           2.818e-05   2.831e-05    -4.550    -4.548     0.002     -7.92
    MgCO3           2.369e-06   2.375e-06    -5.625    -5.624     0.001    -17.09
    MgOH+           3.965e-08   3.605e-08    -7.402    -7.443    -0.041     (0)  
-   Mg(SO4)2-2      1.653e-08   1.136e-08    -7.782    -7.945    -0.163     38.49
+   Mg(SO4)2-2      1.650e-08   1.134e-08    -7.782    -7.945    -0.163      6.69
 Na            1.227e-04
-   Na+             1.222e-04   1.106e-04    -3.913    -3.956    -0.043     -1.38
-   NaHCO3          3.930e-07   3.951e-07    -6.406    -6.403     0.002     28.00
-   NaSO4-          5.900e-08   5.257e-08    -7.229    -7.279    -0.050     14.84
-   NaOH            1.247e-21   1.250e-21   -20.904   -20.903     0.001     (0)  
+   Na+             1.219e-04   1.103e-04    -3.914    -3.957    -0.043     -1.38
+   NaHCO3          5.111e-07   5.134e-07    -6.291    -6.290     0.002     31.73
+   NaSO4-          2.408e-07   2.184e-07    -6.618    -6.661    -0.043    -15.24
+   NaOH            1.244e-21   1.247e-21   -20.905   -20.904     0.001     (0)  
 O(0)          5.111e-04
    O2              2.556e-04   2.561e-04    -3.593    -3.592     0.001     30.40
 S(-2)         0.000e+00
    HS-             0.000e+00   0.000e+00  -142.245  -142.290    -0.045     20.67
    H2S             0.000e+00   0.000e+00  -142.397  -142.396     0.001     36.27
    S-2             0.000e+00   0.000e+00  -147.987  -148.160    -0.173     (0)  
-   (H2S)2          0.000e+00   0.000e+00  -286.071  -286.070     0.001     30.09
+   (H2S)2          0.000e+00   0.000e+00  -286.072  -286.071     0.001     30.09
 S(6)          2.351e-04
-   SO4-2           1.812e-04   1.217e-04    -3.742    -3.915    -0.173     15.04
-   MgSO4           2.820e-05   2.833e-05    -4.550    -4.548     0.002     -0.83
-   CaSO4           2.555e-05   2.560e-05    -4.593    -4.592     0.001      7.50
-   NaSO4-          5.900e-08   5.257e-08    -7.229    -7.279    -0.050     14.84
-   Mg(SO4)2-2      1.653e-08   1.136e-08    -7.782    -7.945    -0.163     38.49
-   HSO4-           1.173e-09   1.059e-09    -8.931    -8.975    -0.044     40.34
-   CaHSO4+         1.668e-11   1.507e-11   -10.778   -10.822    -0.044     (0)  
+   SO4-2           1.811e-04   1.216e-04    -3.742    -3.915    -0.173     17.83
+   MgSO4           2.818e-05   2.831e-05    -4.550    -4.548     0.002     -7.92
+   CaSO4           2.553e-05   2.558e-05    -4.593    -4.592     0.001      7.50
+   NaSO4-          2.408e-07   2.184e-07    -6.618    -6.661    -0.043    -15.24
+   Mg(SO4)2-2      1.650e-08   1.134e-08    -7.782    -7.945    -0.163      6.69
+   HSO4-           1.172e-09   1.059e-09    -8.931    -8.975    -0.044     40.34
+   CaHSO4+         1.667e-11   1.506e-11   -10.778   -10.822    -0.044     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
@@ -689,7 +690,7 @@ S(6)          2.351e-04
   H2(g)           -41.29    -44.39   -3.10  H2
   H2O(g)           -1.50     -0.00    1.50  H2O
   H2S(g)         -141.40   -149.34   -7.94  H2S
-  Halite           -9.44     -7.87    1.57  NaCl
+  Halite           -9.45     -7.88    1.57  NaCl
   Hexahydrite      -5.40     -6.97   -1.57  MgSO4:6H2O
   Kieserite        -5.80     -6.97   -1.16  MgSO4:H2O
   Mirabilite      -10.59    -11.83   -1.24  Na2SO4:10H2O
@@ -943,18 +944,18 @@ Using pure phase assemblage 1.	Pure-phase assemblage after simulation 5.
 Phase               SI  log IAP  log K(T, P)   Initial       Final       Delta
 
 Calcite          -0.00    -8.48     -8.48    0.000e+00           0   0.000e+00
-Dolomite          0.00   -17.08    -17.08    1.569e+00   1.569e+00   3.047e-07
+Dolomite          0.00   -17.08    -17.08    1.569e+00   1.569e+00   3.059e-07
 
 ------------------------------Surface composition------------------------------
 
 Diffuse Double Layer Surface-Complexation Model
 
 Surf          
-	  2.274e-03  Surface charge, eq
-	  1.219e-02  sigma, C/m²
-	  4.736e-02  psi, V
-	 -1.843e+00  -F*psi/RT
-	  1.583e-01  exp(-F*psi/RT)
+	  2.271e-03  Surface charge, eq
+	  1.218e-02  sigma, C/m²
+	  4.731e-02  psi, V
+	 -1.842e+00  -F*psi/RT
+	  1.586e-01  exp(-F*psi/RT)
 	  6.000e+02  specific area, m²/g
 	  1.800e+04  m² for   3.000e+01 g
 
@@ -964,12 +965,12 @@ Surf
 	                                   Mole                     Log
 	Species               Moles    Fraction    Molality    Molality
 
-	SurfOH            4.969e-02       0.710   4.969e-02      -1.304
-	SurfOH2+          1.374e-02       0.196   1.374e-02      -1.862
-	SurfO-            4.117e-03       0.059   4.117e-03      -2.385
-	SurfOHAsO4-3      2.448e-03       0.035   2.448e-03      -2.611
-	SurfHAsO4-        4.191e-06       0.000   4.191e-06      -5.378
-	SurfH2AsO4        3.750e-08       0.000   3.750e-08      -7.426
+	SurfOH            4.967e-02       0.710   4.967e-02      -1.304
+	SurfOH2+          1.376e-02       0.197   1.376e-02      -1.861
+	SurfO-            4.108e-03       0.059   4.108e-03      -2.386
+	SurfOHAsO4-3      2.458e-03       0.035   2.458e-03      -2.609
+	SurfHAsO4-        4.223e-06       0.000   4.223e-06      -5.374
+	SurfH2AsO4        3.785e-08       0.000   3.785e-08      -7.422
 
 -----------------------------Exchange composition------------------------------
 
@@ -980,15 +981,15 @@ X                1.000e+00 mol
 
 	CaX2              3.379e-01   6.758e-01   6.758e-01    -0.171
 	MgX2              1.616e-01   3.232e-01   3.232e-01    -0.168
-	NaX               9.585e-04   9.585e-04   9.585e-04    -0.043
+	NaX               9.561e-04   9.561e-04   9.561e-04    -0.043
 
 -----------------------------Solution composition------------------------------
 
 	Elements           Molality       Moles
 
-	As                3.503e-10   3.503e-10
-	C                 7.132e-03   7.131e-03
-	Ca                1.862e-03   1.861e-03
+	As                3.537e-10   3.537e-10
+	C                 7.132e-03   7.132e-03
+	Ca                1.861e-03   1.861e-03
 	Cl                1.337e-04   1.337e-04
 	Mg                1.414e-03   1.414e-03
 	Na                1.227e-04   1.227e-04
@@ -998,17 +999,17 @@ X                1.000e+00 mol
 
                                        pH  =   7.048      Charge balance
                                        pe  =  13.574      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  25°C)  = 588
+      Specific Conductance (µS/cm,  25°C)  = 603
                           Density (g/cm³)  =   0.99747
                                Volume (L)  =   1.00305
-                        Viscosity (mPa s)  =   0.89326
+                        Viscosity (mPa s)  =   0.89401
                         Activity of water  =   1.000
                  Ionic strength (mol/kgw)  =   9.647e-03
                        Mass of water (kg)  =   9.999e-01
                  Total alkalinity (eq/kg)  =   6.069e-03
                        Total CO2 (mol/kg)  =   7.132e-03
                          Temperature (°C)  =  25.00
-                  Electrical balance (eq)  =   5.593e-09
+                  Electrical balance (eq)  =   5.623e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
                                Iterations  =  13
                                   Total H  = 1.110125e+02
@@ -1022,62 +1023,62 @@ X                1.000e+00 mol
    OH-             1.253e-07   1.129e-07    -6.902    -6.947    -0.045     -4.04
    H+              9.797e-08   8.960e-08    -7.009    -7.048    -0.039      0.00
    H2O             5.551e+01   9.998e-01     1.744    -0.000     0.000     18.07
-As            3.503e-10
-   HAsO4-2         2.186e-10   1.456e-10    -9.660    -9.837    -0.177     (0)  
-   H2AsO4-         1.317e-10   1.190e-10    -9.880    -9.925    -0.044     (0)  
-   AsO4-3          1.282e-14   5.138e-15   -13.892   -14.289    -0.397     (0)  
-   H3AsO4          1.848e-15   1.852e-15   -14.733   -14.732     0.001     (0)  
+As            3.537e-10
+   HAsO4-2         2.207e-10   1.470e-10    -9.656    -9.833    -0.177     (0)  
+   H2AsO4-         1.330e-10   1.201e-10    -9.876    -9.920    -0.044     (0)  
+   AsO4-3          1.295e-14   5.188e-15   -13.888   -14.285    -0.397     (0)  
+   H3AsO4          1.866e-15   1.870e-15   -14.729   -14.728     0.001     (0)  
 C(-4)         0.000e+00
    CH4             0.000e+00   0.000e+00  -143.556  -143.555     0.001     35.46
 C(4)          7.132e-03
    HCO3-           5.894e-03   5.343e-03    -2.230    -2.272    -0.043     24.65
    CO2             1.075e-03   1.076e-03    -2.969    -2.968     0.001     34.43
    CaHCO3+         8.825e-05   8.012e-05    -4.054    -4.096    -0.042      9.72
-   MgHCO3+         6.207e-05   5.604e-05    -4.207    -4.251    -0.044      5.53
+   MgHCO3+         6.207e-05   5.605e-05    -4.207    -4.251    -0.044      5.53
    CaCO3           5.510e-06   5.522e-06    -5.259    -5.258     0.001    -14.60
-   CO3-2           4.143e-06   2.797e-06    -5.383    -5.553    -0.171     -3.79
+   CO3-2           4.142e-06   2.796e-06    -5.383    -5.553    -0.171     -3.67
    MgCO3           2.387e-06   2.392e-06    -5.622    -5.621     0.001    -17.09
-   NaHCO3          3.930e-07   3.951e-07    -6.406    -6.403     0.002     28.00
+   NaHCO3          5.111e-07   5.134e-07    -6.291    -6.290     0.002     31.73
    (CO2)2          2.122e-08   2.127e-08    -7.673    -7.672     0.001     68.87
-Ca            1.862e-03
+Ca            1.861e-03
    Ca+2            1.742e-03   1.175e-03    -2.759    -2.930    -0.171    -17.93
    CaHCO3+         8.825e-05   8.012e-05    -4.054    -4.096    -0.042      9.72
-   CaSO4           2.537e-05   2.543e-05    -4.596    -4.595     0.001      7.50
+   CaSO4           2.535e-05   2.541e-05    -4.596    -4.595     0.001      7.50
    CaCO3           5.510e-06   5.522e-06    -5.259    -5.258     0.001    -14.60
    CaOH+           2.410e-09   2.177e-09    -8.618    -8.662    -0.044     (0)  
-   CaHSO4+         1.658e-11   1.498e-11   -10.780   -10.825    -0.044     (0)  
+   CaHSO4+         1.657e-11   1.496e-11   -10.781   -10.825    -0.044     (0)  
 Cl            1.337e-04
    Cl-             1.337e-04   1.206e-04    -3.874    -3.919    -0.045     18.14
-   HCl             3.688e-12   3.723e-12   -11.433   -11.429     0.004     (0)  
+   HCl             3.688e-12   3.724e-12   -11.433   -11.429     0.004     (0)  
 H(0)          0.000e+00
    H2              0.000e+00   0.000e+00   -44.395   -44.394     0.001     28.61
 Mg            1.414e-03
    Mg+2            1.321e-03   8.965e-04    -2.879    -3.047    -0.168    -21.62
-   MgHCO3+         6.207e-05   5.604e-05    -4.207    -4.251    -0.044      5.53
-   MgSO4           2.843e-05   2.856e-05    -4.546    -4.544     0.002     -0.83
+   MgHCO3+         6.207e-05   5.605e-05    -4.207    -4.251    -0.044      5.53
+   MgSO4           2.841e-05   2.854e-05    -4.547    -4.545     0.002     -7.92
    MgCO3           2.387e-06   2.392e-06    -5.622    -5.621     0.001    -17.09
    MgOH+           3.996e-08   3.632e-08    -7.398    -7.440    -0.041     (0)  
-   Mg(SO4)2-2      1.666e-08   1.144e-08    -7.778    -7.941    -0.163     38.49
+   Mg(SO4)2-2      1.663e-08   1.143e-08    -7.779    -7.942    -0.163      6.69
 Na            1.227e-04
-   Na+             1.222e-04   1.106e-04    -3.913    -3.956    -0.043     -1.38
-   NaHCO3          3.930e-07   3.951e-07    -6.406    -6.403     0.002     28.00
-   NaSO4-          5.899e-08   5.256e-08    -7.229    -7.279    -0.050     14.84
-   NaOH            1.246e-21   1.249e-21   -20.904   -20.903     0.001     (0)  
+   Na+             1.219e-04   1.103e-04    -3.914    -3.957    -0.043     -1.38
+   NaHCO3          5.111e-07   5.134e-07    -6.291    -6.290     0.002     31.73
+   NaSO4-          2.408e-07   2.183e-07    -6.618    -6.661    -0.043    -15.24
+   NaOH            1.243e-21   1.246e-21   -20.905   -20.904     0.001     (0)  
 O(0)          5.111e-04
    O2              2.556e-04   2.561e-04    -3.593    -3.592     0.001     30.40
 S(-2)         0.000e+00
-   HS-             0.000e+00   0.000e+00  -142.244  -142.289    -0.045     20.67
-   H2S             0.000e+00   0.000e+00  -142.396  -142.395     0.001     36.27
-   S-2             0.000e+00   0.000e+00  -147.987  -148.160    -0.173     (0)  
-   (H2S)2          0.000e+00   0.000e+00  -286.070  -286.069     0.001     30.09
+   HS-             0.000e+00   0.000e+00  -142.245  -142.290    -0.045     20.67
+   H2S             0.000e+00   0.000e+00  -142.397  -142.396     0.001     36.27
+   S-2             0.000e+00   0.000e+00  -147.988  -148.160    -0.173     (0)  
+   (H2S)2          0.000e+00   0.000e+00  -286.071  -286.070     0.001     30.09
 S(6)          2.351e-04
-   SO4-2           1.812e-04   1.217e-04    -3.742    -3.915    -0.173     15.04
-   MgSO4           2.843e-05   2.856e-05    -4.546    -4.544     0.002     -0.83
-   CaSO4           2.537e-05   2.543e-05    -4.596    -4.595     0.001      7.50
-   NaSO4-          5.899e-08   5.256e-08    -7.229    -7.279    -0.050     14.84
-   Mg(SO4)2-2      1.666e-08   1.144e-08    -7.778    -7.941    -0.163     38.49
-   HSO4-           1.173e-09   1.060e-09    -8.931    -8.975    -0.044     40.34
-   CaHSO4+         1.658e-11   1.498e-11   -10.780   -10.825    -0.044     (0)  
+   SO4-2           1.810e-04   1.216e-04    -3.742    -3.915    -0.173     17.83
+   MgSO4           2.841e-05   2.854e-05    -4.547    -4.545     0.002     -7.92
+   CaSO4           2.535e-05   2.541e-05    -4.596    -4.595     0.001      7.50
+   NaSO4-          2.408e-07   2.183e-07    -6.618    -6.661    -0.043    -15.24
+   Mg(SO4)2-2      1.663e-08   1.143e-08    -7.779    -7.942    -0.163      6.69
+   HSO4-           1.172e-09   1.059e-09    -8.931    -8.975    -0.044     40.34
+   CaHSO4+         1.657e-11   1.496e-11   -10.781   -10.825    -0.044     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
@@ -1090,11 +1091,11 @@ S(6)          2.351e-04
   CO2(g)           -1.50     -2.97   -1.47  CO2
   Dolomite          0.00    -17.08  -17.08  CaMg(CO3)2
   Epsomite         -5.22     -6.96   -1.74  MgSO4:7H2O
-  Gypsum           -2.26     -6.84   -4.58  CaSO4:2H2O
+  Gypsum           -2.26     -6.85   -4.58  CaSO4:2H2O
   H2(g)           -41.29    -44.39   -3.10  H2
   H2O(g)           -1.50     -0.00    1.50  H2O
   H2S(g)         -141.40   -149.34   -7.94  H2S
-  Halite           -9.44     -7.87    1.57  NaCl
+  Halite           -9.45     -7.88    1.57  NaCl
   Hexahydrite      -5.40     -6.96   -1.57  MgSO4:6H2O
   Kieserite        -5.80     -6.96   -1.16  MgSO4:H2O
   Mirabilite      -10.59    -11.83   -1.24  Na2SO4:10H2O
diff --git a/ex14.sel b/ex14.sel
index bbfcec5b..03767844 100644
--- a/ex14.sel
+++ b/ex14.sel
@@ -1,202 +1,202 @@
         step	        m_Ca	        m_Mg	        m_Na	     umol_As	          pH	mmol_sorbedAs	
-           1	  4.6308e-01	  1.6339e-01	  5.4020e+00	  2.5000e-02	  5.8786e+00	  0.0000e+00	
-           1	  3.4327e-04	  2.4766e-04	  9.3588e-02	  1.4981e-03	  7.2249e+00	  2.4922e+00	
-           2	  2.8134e-05	  1.9155e-05	  2.3251e-02	  1.7865e-01	  8.6678e+00	  2.4920e+00	
-           3	  1.4944e-05	  9.4043e-06	  1.4415e-02	  1.1859e+00	  9.1722e+00	  2.4908e+00	
-           4	  1.3035e-05	  7.9897e-06	  1.2375e-02	  2.0059e+00	  9.3149e+00	  2.4888e+00	
-           5	  1.2625e-05	  7.6873e-06	  1.1591e-02	  2.3392e+00	  9.3565e+00	  2.4865e+00	
-           6	  1.2652e-05	  7.7097e-06	  1.1203e-02	  2.3871e+00	  9.3613e+00	  2.4841e+00	
-           7	  1.2855e-05	  7.8626e-06	  1.0972e-02	  2.3063e+00	  9.3510e+00	  2.4818e+00	
-           8	  1.3141e-05	  8.0776e-06	  1.0812e-02	  2.1765e+00	  9.3343e+00	  2.4796e+00	
-           9	  1.3473e-05	  8.3263e-06	  1.0686e-02	  2.0333e+00	  9.3149e+00	  2.4776e+00	
-          10	  1.3833e-05	  8.5963e-06	  1.0578e-02	  1.8915e+00	  9.2945e+00	  2.4757e+00	
-          11	  1.4214e-05	  8.8822e-06	  1.0481e-02	  1.7565e+00	  9.2738e+00	  2.4739e+00	
-          12	  1.4614e-05	  9.1817e-06	  1.0391e-02	  1.6301e+00	  9.2531e+00	  2.4723e+00	
-          13	  1.5031e-05	  9.4944e-06	  1.0306e-02	  1.5127e+00	  9.2325e+00	  2.4708e+00	
-          14	  1.5466e-05	  9.8202e-06	  1.0226e-02	  1.4036e+00	  9.2119e+00	  2.4694e+00	
-          15	  1.5919e-05	  1.0160e-05	  1.0151e-02	  1.3025e+00	  9.1915e+00	  2.4681e+00	
-          16	  1.6391e-05	  1.0514e-05	  1.0078e-02	  1.2086e+00	  9.1712e+00	  2.4669e+00	
-          17	  1.6884e-05	  1.0884e-05	  1.0009e-02	  1.1215e+00	  9.1510e+00	  2.4658e+00	
-          18	  1.7399e-05	  1.1270e-05	  9.9436e-03	  1.0406e+00	  9.1309e+00	  2.4647e+00	
-          19	  1.7937e-05	  1.1673e-05	  9.8806e-03	  9.6530e-01	  9.1108e+00	  2.4638e+00	
-          20	  1.8500e-05	  1.2095e-05	  9.8202e-03	  8.9530e-01	  9.0907e+00	  2.4629e+00	
-          21	  1.9088e-05	  1.2536e-05	  9.7623e-03	  8.3017e-01	  9.0707e+00	  2.4620e+00	
-          22	  1.9705e-05	  1.2999e-05	  9.7066e-03	  7.6955e-01	  9.0507e+00	  2.4613e+00	
-          23	  2.0352e-05	  1.3483e-05	  9.6531e-03	  7.1311e-01	  9.0306e+00	  2.4605e+00	
-          24	  2.1030e-05	  1.3992e-05	  9.6016e-03	  6.6055e-01	  9.0106e+00	  2.4599e+00	
-          25	  2.1742e-05	  1.4526e-05	  9.5519e-03	  6.1160e-01	  8.9904e+00	  2.4593e+00	
-          26	  2.2490e-05	  1.5086e-05	  9.5040e-03	  5.6601e-01	  8.9703e+00	  2.4587e+00	
-          27	  2.3276e-05	  1.5676e-05	  9.4577e-03	  5.2355e-01	  8.9501e+00	  2.4582e+00	
-          28	  2.4103e-05	  1.6296e-05	  9.4129e-03	  4.8400e-01	  8.9297e+00	  2.4577e+00	
-          29	  2.4975e-05	  1.6950e-05	  9.3695e-03	  4.4718e-01	  8.9094e+00	  2.4573e+00	
-          30	  2.5893e-05	  1.7638e-05	  9.3274e-03	  4.1289e-01	  8.8889e+00	  2.4568e+00	
-          31	  2.6861e-05	  1.8364e-05	  9.2866e-03	  3.8098e-01	  8.8683e+00	  2.4565e+00	
-          32	  2.7883e-05	  1.9130e-05	  9.2469e-03	  3.5129e-01	  8.8475e+00	  2.4561e+00	
-          33	  2.8962e-05	  1.9940e-05	  9.2083e-03	  3.2367e-01	  8.8267e+00	  2.4558e+00	
-          34	  3.0104e-05	  2.0795e-05	  9.1706e-03	  2.9799e-01	  8.8057e+00	  2.4555e+00	
-          35	  3.1311e-05	  2.1701e-05	  9.1338e-03	  2.7413e-01	  8.7845e+00	  2.4552e+00	
-          36	  3.2589e-05	  2.2659e-05	  9.0978e-03	  2.5196e-01	  8.7632e+00	  2.4550e+00	
-          37	  3.3944e-05	  2.3675e-05	  9.0625e-03	  2.3138e-01	  8.7417e+00	  2.4547e+00	
-          38	  3.5381e-05	  2.4752e-05	  9.0279e-03	  2.1228e-01	  8.7200e+00	  2.4545e+00	
-          39	  3.6906e-05	  2.5896e-05	  8.9938e-03	  1.9457e-01	  8.6982e+00	  2.4543e+00	
-          40	  3.8527e-05	  2.7111e-05	  8.9603e-03	  1.7817e-01	  8.6761e+00	  2.4541e+00	
-          41	  4.0250e-05	  2.8404e-05	  8.9271e-03	  1.6297e-01	  8.6538e+00	  2.4540e+00	
-          42	  4.2085e-05	  2.9779e-05	  8.8942e-03	  1.4892e-01	  8.6313e+00	  2.4538e+00	
-          43	  4.4039e-05	  3.1245e-05	  8.8616e-03	  1.3593e-01	  8.6085e+00	  2.4537e+00	
-          44	  4.6123e-05	  3.2808e-05	  8.8292e-03	  1.2393e-01	  8.5856e+00	  2.4536e+00	
-          45	  4.8348e-05	  3.4476e-05	  8.7967e-03	  1.1285e-01	  8.5623e+00	  2.4535e+00	
-          46	  5.0725e-05	  3.6258e-05	  8.7643e-03	  1.0265e-01	  8.5388e+00	  2.4534e+00	
-          47	  5.3267e-05	  3.8165e-05	  8.7317e-03	  9.3246e-02	  8.5150e+00	  2.4533e+00	
-          48	  5.5988e-05	  4.0205e-05	  8.6989e-03	  8.4599e-02	  8.4910e+00	  2.4532e+00	
-          49	  5.8905e-05	  4.2392e-05	  8.6657e-03	  7.6655e-02	  8.4666e+00	  2.4531e+00	
-          50	  6.2033e-05	  4.4738e-05	  8.6320e-03	  6.9364e-02	  8.4420e+00	  2.4530e+00	
-          51	  6.5393e-05	  4.7257e-05	  8.5977e-03	  6.2681e-02	  8.4170e+00	  2.4530e+00	
-          52	  6.9004e-05	  4.9965e-05	  8.5627e-03	  5.6563e-02	  8.3917e+00	  2.4529e+00	
-          53	  7.2890e-05	  5.2879e-05	  8.5268e-03	  5.0970e-02	  8.3661e+00	  2.4529e+00	
-          54	  7.7076e-05	  5.6019e-05	  8.4899e-03	  4.5865e-02	  8.3401e+00	  2.4528e+00	
-          55	  8.1590e-05	  5.9404e-05	  8.4518e-03	  4.1211e-02	  8.3138e+00	  2.4528e+00	
-          56	  8.6463e-05	  6.3058e-05	  8.4123e-03	  3.6975e-02	  8.2872e+00	  2.4527e+00	
-          57	  9.1728e-05	  6.7006e-05	  8.3712e-03	  3.3125e-02	  8.2602e+00	  2.4527e+00	
-          58	  9.7424e-05	  7.1277e-05	  8.3283e-03	  2.9633e-02	  8.2328e+00	  2.4527e+00	
-          59	  1.0359e-04	  7.5902e-05	  8.2834e-03	  2.6469e-02	  8.2051e+00	  2.4526e+00	
-          60	  1.1028e-04	  8.0915e-05	  8.2362e-03	  2.3609e-02	  8.1769e+00	  2.4526e+00	
-          61	  1.1753e-04	  8.6353e-05	  8.1864e-03	  2.1027e-02	  8.1485e+00	  2.4526e+00	
-          62	  1.2540e-04	  9.2259e-05	  8.1338e-03	  1.8701e-02	  8.1196e+00	  2.4526e+00	
-          63	  1.3396e-04	  9.8677e-05	  8.0781e-03	  1.6609e-02	  8.0904e+00	  2.4526e+00	
-          64	  1.4327e-04	  1.0566e-04	  8.0188e-03	  1.4732e-02	  8.0608e+00	  2.4526e+00	
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+         130	  1.8380e-03	  1.4095e-03	  1.8469e-04	  3.5644e-04	  7.0503e+00	  2.4626e+00	
+         131	  1.8399e-03	  1.4107e-03	  1.7774e-04	  3.5611e-04	  7.0500e+00	  2.4626e+00	
+         132	  1.8415e-03	  1.4118e-03	  1.7156e-04	  3.5582e-04	  7.0497e+00	  2.4626e+00	
+         133	  1.8430e-03	  1.4127e-03	  1.6607e-04	  3.5556e-04	  7.0495e+00	  2.4626e+00	
+         134	  1.8444e-03	  1.4135e-03	  1.6120e-04	  3.5533e-04	  7.0493e+00	  2.4626e+00	
+         135	  1.8456e-03	  1.4142e-03	  1.5687e-04	  3.5513e-04	  7.0491e+00	  2.4626e+00	
+         136	  1.8467e-03	  1.4148e-03	  1.5302e-04	  3.5495e-04	  7.0489e+00	  2.4626e+00	
+         137	  1.8476e-03	  1.4153e-03	  1.4961e-04	  3.5479e-04	  7.0488e+00	  2.4626e+00	
+         138	  1.8485e-03	  1.4158e-03	  1.4658e-04	  3.5465e-04	  7.0486e+00	  2.4626e+00	
+         139	  1.8493e-03	  1.4162e-03	  1.4389e-04	  3.5453e-04	  7.0485e+00	  2.4626e+00	
+         140	  1.8500e-03	  1.4165e-03	  1.4150e-04	  3.5442e-04	  7.0484e+00	  2.4626e+00	
+         141	  1.8507e-03	  1.4168e-03	  1.3938e-04	  3.5433e-04	  7.0483e+00	  2.4626e+00	
+         142	  1.8513e-03	  1.4170e-03	  1.3750e-04	  3.5424e-04	  7.0482e+00	  2.4626e+00	
+         143	  1.8519e-03	  1.4172e-03	  1.3583e-04	  3.5417e-04	  7.0481e+00	  2.4626e+00	
+         144	  1.8524e-03	  1.4174e-03	  1.3435e-04	  3.5410e-04	  7.0481e+00	  2.4626e+00	
+         145	  1.8528e-03	  1.4175e-03	  1.3303e-04	  3.5404e-04	  7.0480e+00	  2.4626e+00	
+         146	  1.8532e-03	  1.4176e-03	  1.3187e-04	  3.5399e-04	  7.0480e+00	  2.4626e+00	
+         147	  1.8536e-03	  1.4177e-03	  1.3083e-04	  3.5394e-04	  7.0479e+00	  2.4626e+00	
+         148	  1.8540e-03	  1.4177e-03	  1.2991e-04	  3.5390e-04	  7.0479e+00	  2.4626e+00	
+         149	  1.8543e-03	  1.4177e-03	  1.2910e-04	  3.5387e-04	  7.0479e+00	  2.4626e+00	
+         150	  1.8546e-03	  1.4178e-03	  1.2837e-04	  3.5384e-04	  7.0478e+00	  2.4626e+00	
+         151	  1.8549e-03	  1.4178e-03	  1.2773e-04	  3.5381e-04	  7.0478e+00	  2.4626e+00	
+         152	  1.8552e-03	  1.4177e-03	  1.2716e-04	  3.5379e-04	  7.0478e+00	  2.4626e+00	
+         153	  1.8554e-03	  1.4177e-03	  1.2666e-04	  3.5377e-04	  7.0478e+00	  2.4626e+00	
+         154	  1.8557e-03	  1.4177e-03	  1.2621e-04	  3.5375e-04	  7.0477e+00	  2.4626e+00	
+         155	  1.8559e-03	  1.4176e-03	  1.2581e-04	  3.5374e-04	  7.0477e+00	  2.4626e+00	
+         156	  1.8561e-03	  1.4176e-03	  1.2546e-04	  3.5372e-04	  7.0477e+00	  2.4626e+00	
+         157	  1.8563e-03	  1.4175e-03	  1.2514e-04	  3.5371e-04	  7.0477e+00	  2.4626e+00	
+         158	  1.8565e-03	  1.4175e-03	  1.2487e-04	  3.5370e-04	  7.0477e+00	  2.4626e+00	
+         159	  1.8567e-03	  1.4174e-03	  1.2462e-04	  3.5369e-04	  7.0477e+00	  2.4626e+00	
+         160	  1.8568e-03	  1.4173e-03	  1.2440e-04	  3.5369e-04	  7.0477e+00	  2.4626e+00	
+         161	  1.8570e-03	  1.4173e-03	  1.2421e-04	  3.5368e-04	  7.0477e+00	  2.4626e+00	
+         162	  1.8572e-03	  1.4172e-03	  1.2404e-04	  3.5368e-04	  7.0477e+00	  2.4626e+00	
+         163	  1.8573e-03	  1.4171e-03	  1.2388e-04	  3.5367e-04	  7.0477e+00	  2.4626e+00	
+         164	  1.8575e-03	  1.4170e-03	  1.2375e-04	  3.5367e-04	  7.0477e+00	  2.4625e+00	
+         165	  1.8576e-03	  1.4169e-03	  1.2363e-04	  3.5367e-04	  7.0477e+00	  2.4625e+00	
+         166	  1.8578e-03	  1.4168e-03	  1.2352e-04	  3.5367e-04	  7.0477e+00	  2.4625e+00	
+         167	  1.8579e-03	  1.4167e-03	  1.2343e-04	  3.5366e-04	  7.0477e+00	  2.4625e+00	
+         168	  1.8580e-03	  1.4166e-03	  1.2334e-04	  3.5366e-04	  7.0477e+00	  2.4625e+00	
+         169	  1.8582e-03	  1.4165e-03	  1.2327e-04	  3.5366e-04	  7.0477e+00	  2.4625e+00	
+         170	  1.8583e-03	  1.4165e-03	  1.2320e-04	  3.5366e-04	  7.0477e+00	  2.4625e+00	
+         171	  1.8584e-03	  1.4164e-03	  1.2314e-04	  3.5366e-04	  7.0477e+00	  2.4625e+00	
+         172	  1.8586e-03	  1.4163e-03	  1.2309e-04	  3.5366e-04	  7.0477e+00	  2.4625e+00	
+         173	  1.8587e-03	  1.4162e-03	  1.2304e-04	  3.5367e-04	  7.0477e+00	  2.4625e+00	
+         174	  1.8588e-03	  1.4161e-03	  1.2300e-04	  3.5367e-04	  7.0477e+00	  2.4625e+00	
+         175	  1.8589e-03	  1.4160e-03	  1.2297e-04	  3.5367e-04	  7.0477e+00	  2.4625e+00	
+         176	  1.8590e-03	  1.4159e-03	  1.2294e-04	  3.5367e-04	  7.0477e+00	  2.4625e+00	
+         177	  1.8591e-03	  1.4158e-03	  1.2291e-04	  3.5367e-04	  7.0477e+00	  2.4625e+00	
+         178	  1.8593e-03	  1.4157e-03	  1.2288e-04	  3.5367e-04	  7.0477e+00	  2.4625e+00	
+         179	  1.8594e-03	  1.4156e-03	  1.2286e-04	  3.5367e-04	  7.0477e+00	  2.4625e+00	
+         180	  1.8595e-03	  1.4155e-03	  1.2284e-04	  3.5368e-04	  7.0477e+00	  2.4625e+00	
+         181	  1.8596e-03	  1.4154e-03	  1.2282e-04	  3.5368e-04	  7.0477e+00	  2.4625e+00	
+         182	  1.8597e-03	  1.4153e-03	  1.2281e-04	  3.5368e-04	  7.0477e+00	  2.4625e+00	
+         183	  1.8598e-03	  1.4152e-03	  1.2279e-04	  3.5368e-04	  7.0477e+00	  2.4625e+00	
+         184	  1.8599e-03	  1.4151e-03	  1.2278e-04	  3.5369e-04	  7.0477e+00	  2.4625e+00	
+         185	  1.8600e-03	  1.4150e-03	  1.2277e-04	  3.5369e-04	  7.0477e+00	  2.4625e+00	
+         186	  1.8601e-03	  1.4149e-03	  1.2276e-04	  3.5369e-04	  7.0477e+00	  2.4625e+00	
+         187	  1.8602e-03	  1.4148e-03	  1.2275e-04	  3.5369e-04	  7.0477e+00	  2.4625e+00	
+         188	  1.8603e-03	  1.4147e-03	  1.2274e-04	  3.5369e-04	  7.0477e+00	  2.4625e+00	
+         189	  1.8604e-03	  1.4146e-03	  1.2274e-04	  3.5370e-04	  7.0477e+00	  2.4625e+00	
+         190	  1.8605e-03	  1.4145e-03	  1.2273e-04	  3.5370e-04	  7.0477e+00	  2.4625e+00	
+         191	  1.8606e-03	  1.4145e-03	  1.2272e-04	  3.5370e-04	  7.0477e+00	  2.4625e+00	
+         192	  1.8607e-03	  1.4144e-03	  1.2272e-04	  3.5370e-04	  7.0477e+00	  2.4625e+00	
+         193	  1.8608e-03	  1.4143e-03	  1.2271e-04	  3.5371e-04	  7.0477e+00	  2.4625e+00	
+         194	  1.8609e-03	  1.4142e-03	  1.2271e-04	  3.5371e-04	  7.0477e+00	  2.4625e+00	
+         195	  1.8610e-03	  1.4141e-03	  1.2271e-04	  3.5371e-04	  7.0477e+00	  2.4625e+00	
+         196	  1.8611e-03	  1.4140e-03	  1.2270e-04	  3.5371e-04	  7.0477e+00	  2.4625e+00	
+         197	  1.8612e-03	  1.4139e-03	  1.2270e-04	  3.5372e-04	  7.0477e+00	  2.4625e+00	
+         198	  1.8613e-03	  1.4138e-03	  1.2270e-04	  3.5372e-04	  7.0477e+00	  2.4625e+00	
+         199	  1.8614e-03	  1.4137e-03	  1.2270e-04	  3.5372e-04	  7.0477e+00	  2.4625e+00	
+         200	  1.8615e-03	  1.4137e-03	  1.2270e-04	  3.5372e-04	  7.0477e+00	  2.4625e+00	
diff --git a/ex16.out b/ex16.out
index 3e9887f3..14f1f55a 100644
--- a/ex16.out
+++ b/ex16.out
@@ -13,6 +13,7 @@ Reading data base.
 	EXCHANGE_SPECIES
 	SURFACE_MASTER_SPECIES
 	SURFACE_SPECIES
+	CALCULATE_VALUES
 	RATES
 	END
 ------------------------------------
@@ -78,12 +79,12 @@ Initial solution 1.
 
                                        pH  =   6.200    
                                        pe  =   4.000    
-      Specific Conductance (µS/cm,  25°C)  = 37
+      Specific Conductance (µS/cm,  25°C)  = 38
                           Density (g/cm³)  =   0.99708
                                Volume (L)  =   1.00300
-                        Viscosity (mPa s)  =   0.89033
+                        Viscosity (mPa s)  =   0.89038
                         Activity of water  =   1.000
-                 Ionic strength (mol/kgw)  =   4.852e-04
+                 Ionic strength (mol/kgw)  =   4.851e-04
                        Mass of water (kg)  =   1.000e+00
                     Total carbon (mol/kg)  =   7.825e-04
                        Total CO2 (mol/kg)  =   7.825e-04
@@ -104,52 +105,54 @@ Initial solution 1.
    H2O             5.551e+01   1.000e+00     1.744    -0.000     0.000     18.07
 C(4)          7.825e-04
    CO2             4.540e-04   4.540e-04    -3.343    -3.343     0.000     34.43
-   HCO3-           3.281e-04   3.200e-04    -3.484    -3.495    -0.011     24.54
+   HCO3-           3.281e-04   3.200e-04    -3.484    -3.495    -0.011     24.57
    CaHCO3+         2.940e-07   2.868e-07    -6.532    -6.542    -0.011      9.66
-   MgHCO3+         1.003e-07   9.779e-08    -6.999    -7.010    -0.011      5.47
-   NaHCO3          2.795e-08   2.796e-08    -7.554    -7.554     0.000     28.00
-   CO3-2           2.628e-08   2.379e-08    -7.580    -7.624    -0.043     -4.11
+   MgHCO3+         1.003e-07   9.778e-08    -6.999    -7.010    -0.011      5.47
+   NaHCO3          3.640e-08   3.641e-08    -7.439    -7.439     0.000     31.73
+   CO3-2           2.628e-08   2.379e-08    -7.580    -7.624    -0.043     -3.97
+   KHCO3           3.902e-09   3.902e-09    -8.409    -8.409     0.000     41.03
    (CO2)2          3.783e-09   3.783e-09    -8.422    -8.422     0.000     68.87
-   CaCO3           2.806e-09   2.807e-09    -8.552    -8.552     0.000    -14.60
+   CaCO3           2.806e-09   2.806e-09    -8.552    -8.552     0.000    -14.60
    MgCO3           5.927e-10   5.927e-10    -9.227    -9.227     0.000    -17.09
 Ca            7.800e-05
    Ca+2            7.760e-05   7.023e-05    -4.110    -4.153    -0.043    -18.17
    CaHCO3+         2.940e-07   2.868e-07    -6.532    -6.542    -0.011      9.66
-   CaSO4           1.110e-07   1.110e-07    -6.955    -6.955     0.000      7.50
-   CaCO3           2.806e-09   2.807e-09    -8.552    -8.552     0.000    -14.60
+   CaSO4           1.108e-07   1.108e-07    -6.955    -6.955     0.000      7.50
+   CaCO3           2.806e-09   2.806e-09    -8.552    -8.552     0.000    -14.60
    CaOH+           1.894e-11   1.847e-11   -10.723   -10.733    -0.011     (0)  
-   CaHSO4+         4.721e-13   4.604e-13   -12.326   -12.337    -0.011     (0)  
+   CaHSO4+         4.713e-13   4.596e-13   -12.327   -12.338    -0.011     (0)  
 Cl            1.400e-05
    Cl-             1.400e-05   1.365e-05    -4.854    -4.865    -0.011     18.07
    HCl             2.966e-12   2.967e-12   -11.528   -11.528     0.000     (0)  
 H(0)          5.636e-24
    H2              2.818e-24   2.818e-24   -23.550   -23.550     0.000     28.61
 K             2.800e-05
-   K+              2.800e-05   2.730e-05    -4.553    -4.564    -0.011      9.00
-   KSO4-           9.153e-10   8.919e-10    -9.038    -9.050    -0.011     17.32
+   K+              2.799e-05   2.730e-05    -4.553    -4.564    -0.011      9.00
+   KHCO3           3.902e-09   3.902e-09    -8.409    -8.409     0.000     41.03
+   KSO4-           3.777e-09   3.685e-09    -8.423    -8.434    -0.011     14.13
 Mg            2.900e-05
    Mg+2            2.884e-05   2.611e-05    -4.540    -4.583    -0.043    -21.86
-   MgHCO3+         1.003e-07   9.779e-08    -6.999    -7.010    -0.011      5.47
-   MgSO4           6.076e-08   6.077e-08    -7.216    -7.216     0.000     -0.83
+   MgHCO3+         1.003e-07   9.778e-08    -6.999    -7.010    -0.011      5.47
+   MgSO4           6.066e-08   6.067e-08    -7.217    -7.217     0.000     -7.92
    MgCO3           5.927e-10   5.927e-10    -9.227    -9.227     0.000    -17.09
    MgOH+           1.540e-10   1.503e-10    -9.812    -9.823    -0.011     (0)  
-   Mg(SO4)2-2      1.963e-12   1.779e-12   -11.707   -11.750    -0.043     33.91
+   Mg(SO4)2-2      1.957e-12   1.773e-12   -11.709   -11.751    -0.043     -8.04
 Na            1.340e-04
-   Na+             1.340e-04   1.307e-04    -3.873    -3.884    -0.011     -1.49
-   NaHCO3          2.795e-08   2.796e-08    -7.554    -7.554     0.000     28.00
-   NaSO4-          4.656e-09   4.537e-09    -8.332    -8.343    -0.011     14.50
-   NaOH            2.096e-22   2.096e-22   -21.679   -21.679     0.000     (0)  
+   Na+             1.339e-04   1.306e-04    -3.873    -3.884    -0.011     -1.49
+   NaHCO3          3.640e-08   3.641e-08    -7.439    -7.439     0.000     31.73
+   NaSO4-          1.934e-08   1.887e-08    -7.713    -7.724    -0.011    -22.22
+   NaOH            2.095e-22   2.096e-22   -21.679   -21.679     0.000     (0)  
 O(0)          0.000e+00
    O2              0.000e+00   0.000e+00   -45.280   -45.280     0.000     30.40
 S(6)          1.000e-05
-   SO4-2           9.823e-06   8.889e-06    -5.008    -5.051    -0.043     14.75
-   CaSO4           1.110e-07   1.110e-07    -6.955    -6.955     0.000      7.50
-   MgSO4           6.076e-08   6.077e-08    -7.216    -7.216     0.000     -0.83
-   NaSO4-          4.656e-09   4.537e-09    -8.332    -8.343    -0.011     14.50
-   KSO4-           9.153e-10   8.919e-10    -9.038    -9.050    -0.011     17.32
-   HSO4-           5.592e-10   5.453e-10    -9.252    -9.263    -0.011     40.27
-   Mg(SO4)2-2      1.963e-12   1.779e-12   -11.707   -11.750    -0.043     33.91
-   CaHSO4+         4.721e-13   4.604e-13   -12.326   -12.337    -0.011     (0)  
+   SO4-2           9.805e-06   8.873e-06    -5.009    -5.052    -0.043     15.25
+   CaSO4           1.108e-07   1.108e-07    -6.955    -6.955     0.000      7.50
+   MgSO4           6.066e-08   6.067e-08    -7.217    -7.217     0.000     -7.92
+   NaSO4-          1.934e-08   1.887e-08    -7.713    -7.724    -0.011    -22.22
+   KSO4-           3.777e-09   3.685e-09    -8.423    -8.434    -0.011     14.13
+   HSO4-           5.582e-10   5.443e-10    -9.253    -9.264    -0.011     40.27
+   Mg(SO4)2-2      1.957e-12   1.773e-12   -11.709   -11.751    -0.043     -8.04
+   CaHSO4+         4.713e-13   4.596e-13   -12.327   -12.338    -0.011     (0)  
 Si            2.730e-04
    H4SiO4          2.729e-04   2.730e-04    -3.564    -3.564     0.000     52.08
    H3SiO4-         6.542e-08   6.379e-08    -7.184    -7.195    -0.011     27.96
@@ -159,7 +162,7 @@ Si            2.730e-04
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
-  Anhydrite        -4.93     -9.20   -4.28  CaSO4
+  Anhydrite        -4.93     -9.21   -4.28  CaSO4
   Aragonite        -3.44    -11.78   -8.34  CaCO3
   Arcanite        -12.30    -14.18   -1.88  K2SO4
   Calcite          -3.30    -11.78   -8.48  CaCO3
@@ -167,13 +170,13 @@ Si            2.730e-04
   Chrysotile      -15.88     16.32   32.20  Mg3Si2O5(OH)4
   CO2(g)           -1.87     -3.34   -1.47  CO2
   Dolomite         -6.90    -23.98  -17.08  CaMg(CO3)2
-  Epsomite         -7.90     -9.63   -1.74  MgSO4:7H2O
-  Gypsum           -4.62     -9.20   -4.58  CaSO4:2H2O
+  Epsomite         -7.90     -9.64   -1.74  MgSO4:7H2O
+  Gypsum           -4.62     -9.21   -4.58  CaSO4:2H2O
   H2(g)           -20.45    -23.55   -3.10  H2
   H2O(g)           -1.50     -0.00    1.50  H2O
   Halite          -10.32     -8.75    1.57  NaCl
-  Hexahydrite      -8.07     -9.63   -1.57  MgSO4:6H2O
-  Kieserite        -8.47     -9.63   -1.16  MgSO4:H2O
+  Hexahydrite      -8.07     -9.64   -1.57  MgSO4:6H2O
+  Kieserite        -8.47     -9.64   -1.16  MgSO4:H2O
   Mirabilite      -11.58    -12.82   -1.24  Na2SO4:10H2O
   O2(g)           -42.39    -45.28   -2.89  O2
   Quartz            0.42     -3.56   -3.98  SiO2
@@ -206,10 +209,10 @@ Initial solution 2.
 
                                        pH  =   6.800    
                                        pe  =   4.000    
-      Specific Conductance (µS/cm,  25°C)  = 95
+      Specific Conductance (µS/cm,  25°C)  = 97
                           Density (g/cm³)  =   0.99712
                                Volume (L)  =   1.00301
-                        Viscosity (mPa s)  =   0.89066
+                        Viscosity (mPa s)  =   0.89080
                         Activity of water  =   1.000
                  Ionic strength (mol/kgw)  =   1.313e-03
                        Mass of water (kg)  =   1.000e+00
@@ -231,53 +234,55 @@ Initial solution 2.
    OH-             6.652e-08   6.386e-08    -7.177    -7.195    -0.018     -4.10
    H2O             5.551e+01   1.000e+00     1.744    -0.000     0.000     18.07
 C(4)          1.199e-03
-   HCO3-           8.907e-04   8.558e-04    -3.050    -3.068    -0.017     24.56
+   HCO3-           8.907e-04   8.558e-04    -3.050    -3.068    -0.017     24.58
    CO2             3.049e-04   3.050e-04    -3.516    -3.516     0.000     34.43
-   CaHCO3+         2.484e-06   2.388e-06    -5.605    -5.622    -0.017      9.68
-   MgHCO3+         6.230e-07   5.982e-07    -6.205    -6.223    -0.018      5.48
-   CO3-2           2.972e-07   2.532e-07    -6.527    -6.596    -0.069     -4.05
-   NaHCO3          1.422e-07   1.423e-07    -6.847    -6.847     0.000     28.00
-   CaCO3           9.300e-08   9.302e-08    -7.032    -7.031     0.000    -14.60
+   CaHCO3+         2.484e-06   2.387e-06    -5.605    -5.622    -0.017      9.68
+   MgHCO3+         6.230e-07   5.982e-07    -6.206    -6.223    -0.018      5.48
+   CO3-2           2.971e-07   2.532e-07    -6.527    -6.597    -0.069     -3.92
+   NaHCO3          1.851e-07   1.852e-07    -6.733    -6.732     0.000     31.73
+   CaCO3           9.299e-08   9.302e-08    -7.032    -7.031     0.000    -14.60
+   KHCO3           1.467e-08   1.467e-08    -7.834    -7.834     0.000     41.03
    MgCO3           1.443e-08   1.444e-08    -7.841    -7.841     0.000    -17.09
-   (CO2)2          1.707e-09   1.707e-09    -8.768    -8.768     0.000     68.87
+   (CO2)2          1.706e-09   1.707e-09    -8.768    -8.768     0.000     68.87
 Ca            2.600e-04
    Ca+2            2.567e-04   2.187e-04    -3.591    -3.660    -0.070    -18.13
-   CaHCO3+         2.484e-06   2.388e-06    -5.605    -5.622    -0.017      9.68
-   CaSO4           7.901e-07   7.903e-07    -6.102    -6.102     0.000      7.50
-   CaCO3           9.300e-08   9.302e-08    -7.032    -7.031     0.000    -14.60
+   CaHCO3+         2.484e-06   2.387e-06    -5.605    -5.622    -0.017      9.68
+   CaSO4           7.878e-07   7.880e-07    -6.104    -6.103     0.000      7.50
+   CaCO3           9.299e-08   9.302e-08    -7.032    -7.031     0.000    -14.60
    CaOH+           2.385e-10   2.290e-10    -9.623    -9.640    -0.018     (0)  
-   CaHSO4+         8.575e-13   8.234e-13   -12.067   -12.084    -0.018     (0)  
+   CaHSO4+         8.550e-13   8.209e-13   -12.068   -12.086    -0.018     (0)  
 Cl            3.000e-05
    Cl-             3.000e-05   2.880e-05    -4.523    -4.541    -0.018     18.08
    HCl             1.571e-12   1.573e-12   -11.804   -11.803     0.001     (0)  
 H(0)          3.555e-25
    H2              1.778e-25   1.778e-25   -24.750   -24.750     0.000     28.61
 K             4.000e-05
-   K+              4.000e-05   3.840e-05    -4.398    -4.416    -0.018      9.01
-   KSO4-           2.993e-09   2.869e-09    -8.524    -8.542    -0.018     18.43
+   K+              3.998e-05   3.838e-05    -4.398    -4.416    -0.018      9.01
+   KHCO3           1.467e-08   1.467e-08    -7.834    -7.834     0.000     41.03
+   KSO4-           1.231e-08   1.183e-08    -7.910    -7.927    -0.017     14.15
 Mg            7.101e-05
    Mg+2            7.005e-05   5.974e-05    -4.155    -4.224    -0.069    -21.81
-   MgHCO3+         6.230e-07   5.982e-07    -6.205    -6.223    -0.018      5.48
-   MgSO4           3.177e-07   3.179e-07    -6.498    -6.498     0.000     -0.83
+   MgHCO3+         6.230e-07   5.982e-07    -6.206    -6.223    -0.018      5.48
+   MgSO4           3.168e-07   3.170e-07    -6.499    -6.499     0.000     -7.92
    MgCO3           1.443e-08   1.444e-08    -7.841    -7.841     0.000    -17.09
    MgOH+           1.424e-09   1.369e-09    -8.847    -8.864    -0.017     (0)  
-   Mg(SO4)2-2      2.490e-11   2.128e-11   -10.604   -10.672    -0.068     35.32
+   Mg(SO4)2-2      2.476e-11   2.116e-11   -10.606   -10.675    -0.068     -3.36
 Na            2.590e-04
-   Na+             2.589e-04   2.486e-04    -3.587    -3.604    -0.018     -1.47
-   NaHCO3          1.422e-07   1.423e-07    -6.847    -6.847     0.000     28.00
-   NaSO4-          2.060e-08   1.974e-08    -7.686    -7.705    -0.018     14.55
-   NaOH            1.587e-21   1.588e-21   -20.799   -20.799     0.000     (0)  
+   Na+             2.588e-04   2.485e-04    -3.587    -3.605    -0.018     -1.47
+   NaHCO3          1.851e-07   1.852e-07    -6.733    -6.732     0.000     31.73
+   NaSO4-          8.532e-08   8.198e-08    -7.069    -7.086    -0.017    -20.41
+   NaOH            1.587e-21   1.587e-21   -20.800   -20.799     0.000     (0)  
 O(0)          0.000e+00
    O2              0.000e+00   0.000e+00   -42.880   -42.880     0.000     30.40
 S(6)          2.500e-05
-   SO4-2           2.387e-05   2.032e-05    -4.622    -4.692    -0.070     14.81
-   CaSO4           7.901e-07   7.903e-07    -6.102    -6.102     0.000      7.50
-   MgSO4           3.177e-07   3.179e-07    -6.498    -6.498     0.000     -0.83
-   NaSO4-          2.060e-08   1.974e-08    -7.686    -7.705    -0.018     14.55
-   KSO4-           2.993e-09   2.869e-09    -8.524    -8.542    -0.018     18.43
-   HSO4-           3.262e-10   3.132e-10    -9.487    -9.504    -0.018     40.28
-   Mg(SO4)2-2      2.490e-11   2.128e-11   -10.604   -10.672    -0.068     35.32
-   CaHSO4+         8.575e-13   8.234e-13   -12.067   -12.084    -0.018     (0)  
+   SO4-2           2.380e-05   2.026e-05    -4.623    -4.693    -0.070     15.76
+   CaSO4           7.878e-07   7.880e-07    -6.104    -6.103     0.000      7.50
+   MgSO4           3.168e-07   3.170e-07    -6.499    -6.499     0.000     -7.92
+   NaSO4-          8.532e-08   8.198e-08    -7.069    -7.086    -0.017    -20.41
+   KSO4-           1.231e-08   1.183e-08    -7.910    -7.927    -0.017     14.15
+   HSO4-           3.252e-10   3.123e-10    -9.488    -9.505    -0.018     40.28
+   Mg(SO4)2-2      2.476e-11   2.116e-11   -10.606   -10.675    -0.068     -3.36
+   CaHSO4+         8.550e-13   8.209e-13   -12.068   -12.086    -0.018     (0)  
 Si            4.100e-04
    H4SiO4          4.096e-04   4.098e-04    -3.388    -3.387     0.000     52.08
    H3SiO4-         3.970e-07   3.812e-07    -6.401    -6.419    -0.018     27.98
@@ -287,9 +292,9 @@ Si            4.100e-04
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
-  Anhydrite        -4.07     -8.35   -4.28  CaSO4
+  Anhydrite        -4.08     -8.35   -4.28  CaSO4
   Aragonite        -1.92    -10.26   -8.34  CaCO3
-  Arcanite        -11.64    -13.52   -1.88  K2SO4
+  Arcanite        -11.65    -13.53   -1.88  K2SO4
   Calcite          -1.78    -10.26   -8.48  CaCO3
   Chalcedony        0.16     -3.39   -3.55  SiO2
   Chrysotile      -10.85     21.35   32.20  Mg3Si2O5(OH)4
@@ -299,9 +304,9 @@ Si            4.100e-04
   Gypsum           -3.77     -8.35   -4.58  CaSO4:2H2O
   H2(g)           -21.65    -24.75   -3.10  H2
   H2O(g)           -1.50     -0.00    1.50  H2O
-  Halite           -9.71     -8.14    1.57  NaCl
+  Halite           -9.72     -8.15    1.57  NaCl
   Hexahydrite      -7.35     -8.92   -1.57  MgSO4:6H2O
-  Kieserite        -7.75     -8.92   -1.16  MgSO4:H2O
+  Kieserite        -7.76     -8.92   -1.16  MgSO4:H2O
   Mirabilite      -10.66    -11.90   -1.24  Na2SO4:10H2O
   O2(g)           -39.99    -42.88   -2.89  O2
   Quartz            0.59     -3.39   -3.98  SiO2
@@ -364,7 +369,7 @@ Solution fractions:                   Minimum        Maximum
    Solution   2      1.000e+00      1.000e+00      1.000e+00
 
 Phase mole transfers:                 Minimum        Maximum   Formula             (Approximate SI in solution 1, 2 at 298 K,   1 atm)
-         Halite      1.600e-05      1.490e-05      1.710e-05   NaCl                       (-10.32, -9.71)
+         Halite      1.600e-05      1.490e-05      1.710e-05   NaCl                       (-10.32, -9.72)
          Gypsum      1.500e-05      1.413e-05      1.588e-05   CaSO4:2H2O                 ( -4.62, -3.77)
       Kaolinite     -3.392e-05     -5.587e-05     -1.224e-05   Al2Si2O5(OH)4              (      ,      )
 Ca-Montmorillon     -8.090e-05     -1.100e-04     -5.154e-05   Ca0.165Al2.33Si3.67O10(OH  (      ,      )
@@ -426,7 +431,7 @@ Solution fractions:                   Minimum        Maximum
    Solution   2      1.000e+00      1.000e+00      1.000e+00
 
 Phase mole transfers:                 Minimum        Maximum   Formula             (Approximate SI in solution 1, 2 at 298 K,   1 atm)
-         Halite      1.600e-05      1.490e-05      1.710e-05   NaCl                       (-10.32, -9.71)
+         Halite      1.600e-05      1.490e-05      1.710e-05   NaCl                       (-10.32, -9.72)
          Gypsum      1.500e-05      1.413e-05      1.588e-05   CaSO4:2H2O                 ( -4.62, -3.77)
       Kaolinite     -1.282e-04     -1.403e-04     -1.159e-04   Al2Si2O5(OH)4              (      ,      )
          CO2(g)      3.140e-04      2.490e-04      3.795e-04   CO2                        ( -1.87, -2.05)
diff --git a/ex17.out b/ex17.out
index 7665baae..d3673e9a 100644
--- a/ex17.out
+++ b/ex17.out
@@ -90,10 +90,10 @@ Initial solution 1.	Black Sea water
 
                                        pH  =   8.000    
                                        pe  =   4.000    
-      Specific Conductance (µS/cm,  25°C)  = 30482
-                          Density (g/cm³)  =   1.01090
-                               Volume (L)  =   1.00790
-                        Viscosity (mPa s)  =   0.92638
+      Specific Conductance (µS/cm,  25°C)  = 29775
+                          Density (g/cm³)  =   1.01091
+                               Volume (L)  =   1.00789
+                        Viscosity (mPa s)  =   0.92658
                         Activity of water  =   0.990
                  Ionic strength (mol/kgw)  =   3.751e-01
                        Mass of water (kg)  =   1.000e+00
@@ -138,8 +138,8 @@ Mg            2.807e-02
 Na            2.544e-01
    Na+             2.544e-01   1.837e-01    -0.595    -0.736    -0.141     -0.74
 S(6)          1.527e-02
-   SO4-2           1.527e-02   2.084e-03    -1.816    -2.681    -0.865     18.12
-   HSO4-           2.901e-09   1.985e-09    -8.537    -8.702    -0.165     40.79
+   SO4-2           1.527e-02   2.084e-03    -1.816    -2.681    -0.865     17.45
+   HSO4-           2.961e-09   2.026e-09    -8.529    -8.693    -0.165     40.79
 
 ------------------------------Saturation indices-------------------------------
 
@@ -212,14 +212,14 @@ Initial solution 2.	Composition during halite precipitation
 
                                        pH  =   5.000    
                                        pe  =   4.000    
-      Specific Conductance (µS/cm,  25°C)  = 189938
-                          Density (g/cm³)  =   1.27454
-                               Volume (L)  =   1.12971
-                        Viscosity (mPa s)  =   3.68619
+      Specific Conductance (µS/cm,  25°C)  = 149839
+                          Density (g/cm³)  =   1.27237
+                               Volume (L)  =   1.13163
+                        Viscosity (mPa s)  =   3.75438
                         Activity of water  =   0.678
                  Ionic strength (mol/kgw)  =   1.111e+01
                        Mass of water (kg)  =   1.000e+00
-                 Total alkalinity (eq/kg)  =   7.522e-06
+                 Total alkalinity (eq/kg)  =   7.463e-06
                        Total CO2 (mol/kg)  =   6.950e-06
                          Temperature (°C)  =  25.00
                   Electrical balance (eq)  =   4.629e-02
@@ -258,8 +258,8 @@ Mg            2.354e+00
 Na            2.720e+00
    Na+             2.720e+00   8.832e+00     0.435     0.946     0.511      2.22
 S(6)          8.986e-01
-   SO4-2           8.986e-01   2.396e-03    -0.046    -2.621    -2.574     28.39
-   HSO4-           2.838e-06   2.282e-06    -5.547    -5.642    -0.095     42.44
+   SO4-2           8.986e-01   2.396e-03    -0.046    -2.621    -2.574     30.53
+   HSO4-           2.897e-06   2.329e-06    -5.538    -5.633    -0.095     42.44
 
 ------------------------------Saturation indices-------------------------------
 
@@ -324,7 +324,7 @@ Solution 2: Composition during halite precipitation
 
                          Input          Delta    Input+Delta
              pH      5.000e+00  +   0.000e+00  =   5.000e+00
-     Alkalinity      7.522e-06  +  -1.880e-07  =   7.334e-06
+     Alkalinity      7.463e-06  +  -1.866e-07  =   7.277e-06
              Br      3.785e-02  +   9.440e-04  =   3.880e-02
            C(4)      6.950e-06  +   1.737e-07  =   7.123e-06
              Ca      0.000e+00  +   0.000e+00  =   0.000e+00
diff --git a/ex17b.out b/ex17b.out
index eddc464d..4eec2395 100644
--- a/ex17b.out
+++ b/ex17b.out
@@ -92,10 +92,10 @@ Initial solution 1.	Black Sea water
 
                                        pH  =   8.000    
                                        pe  =   4.000    
-      Specific Conductance (µS/cm,  25°C)  = 30482
-                          Density (g/cm³)  =   1.01090
-                               Volume (L)  =   1.00790
-                        Viscosity (mPa s)  =   0.92638
+      Specific Conductance (µS/cm,  25°C)  = 29775
+                          Density (g/cm³)  =   1.01091
+                               Volume (L)  =   1.00789
+                        Viscosity (mPa s)  =   0.92658
                         Activity of water  =   0.990
                  Ionic strength (mol/kgw)  =   3.751e-01
                        Mass of water (kg)  =   1.000e+00
@@ -140,8 +140,8 @@ Mg            2.807e-02
 Na            2.544e-01
    Na+             2.544e-01   1.837e-01    -0.595    -0.736    -0.141     -0.74
 S(6)          1.527e-02
-   SO4-2           1.527e-02   2.084e-03    -1.816    -2.681    -0.865     18.12
-   HSO4-           2.901e-09   1.985e-09    -8.537    -8.702    -0.165     40.79
+   SO4-2           1.527e-02   2.084e-03    -1.816    -2.681    -0.865     17.45
+   HSO4-           2.961e-09   2.026e-09    -8.529    -8.693    -0.165     40.79
 
 ------------------------------Saturation indices-------------------------------
 
@@ -255,10 +255,10 @@ Polyhalite       -9.73   -23.47    -13.74    0.000e+00           0   0.000e+00
 
                                        pH  =   8.000      Charge balance
                                        pe  =   4.000      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  25°C)  = 30482
-                          Density (g/cm³)  =   1.01090
-                               Volume (L)  =   1.00790
-                        Viscosity (mPa s)  =   0.92638
+      Specific Conductance (µS/cm,  25°C)  = 29775
+                          Density (g/cm³)  =   1.01091
+                               Volume (L)  =   1.00789
+                        Viscosity (mPa s)  =   0.92658
                         Activity of water  =   0.990
                  Ionic strength (mol/kgw)  =   3.751e-01
                        Mass of water (kg)  =   1.000e+00
@@ -303,8 +303,8 @@ Mg            2.807e-02
 Na            2.544e-01
    Na+             2.544e-01   1.837e-01    -0.595    -0.736    -0.141     -0.74
 S(6)          1.527e-02
-   SO4-2           1.527e-02   2.084e-03    -1.816    -2.681    -0.865     18.12
-   HSO4-           2.901e-09   1.985e-09    -8.537    -8.702    -0.165     40.79
+   SO4-2           1.527e-02   2.084e-03    -1.816    -2.681    -0.865     17.45
+   HSO4-           2.961e-09   2.026e-09    -8.529    -8.693    -0.165     40.79
 
 ------------------------------Saturation indices-------------------------------
 
@@ -414,10 +414,10 @@ Polyhalite       -7.26   -21.00    -13.74    0.000e+00           0   0.000e+00
 
                                        pH  =   7.848      Charge balance
                                        pe  =   4.000      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  25°C)  = 73783
-                          Density (g/cm³)  =   1.03526
+      Specific Conductance (µS/cm,  25°C)  = 73054
+                          Density (g/cm³)  =   1.03527
                                Volume (L)  =   0.35767
-                        Viscosity (mPa s)  =   0.99317
+                        Viscosity (mPa s)  =   0.99372
                         Activity of water  =   0.972
                  Ionic strength (mol/kgw)  =   1.065e+00
                        Mass of water (kg)  =   3.514e-01
@@ -445,7 +445,7 @@ Polyhalite       -7.26   -21.00    -13.74    0.000e+00           0   0.000e+00
 Br            1.252e-03
    Br-             1.252e-03   7.919e-04    -2.902    -3.101    -0.199     25.39
 C(4)          6.589e-04
-   HCO3-           6.116e-04   3.357e-04    -3.214    -3.474    -0.260     27.27
+   HCO3-           6.116e-04   3.357e-04    -3.214    -3.474    -0.260     27.28
    CO3-2           1.917e-05   1.083e-06    -4.717    -5.965    -1.248      0.59
    MgCO3           1.884e-05   1.884e-05    -4.725    -4.725     0.000    -17.09
    CO2             9.195e-06   1.076e-05    -5.036    -4.968     0.068     34.43
@@ -462,8 +462,8 @@ Mg            7.987e-02
 Na            7.238e-01
    Na+             7.238e-01   5.140e-01    -0.140    -0.289    -0.149     -0.27
 S(6)          4.345e-02
-   SO4-2           4.345e-02   2.642e-03    -1.362    -2.578    -1.216     19.70
-   HSO4-           5.845e-09   3.572e-09    -8.233    -8.447    -0.214     41.13
+   SO4-2           4.345e-02   2.642e-03    -1.362    -2.578    -1.216     19.50
+   HSO4-           5.966e-09   3.646e-09    -8.224    -8.438    -0.214     41.13
 
 ------------------------------Saturation indices-------------------------------
 
@@ -573,10 +573,10 @@ Polyhalite       -6.70   -20.44    -13.74    0.000e+00           0   0.000e+00
 
                                        pH  =   7.793      Charge balance
                                        pe  =   4.000      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  25°C)  = 88277
-                          Density (g/cm³)  =   1.04463
+      Specific Conductance (µS/cm,  25°C)  = 88022
+                          Density (g/cm³)  =   1.04464
                                Volume (L)  =   0.28547
-                        Viscosity (mPa s)  =   1.02147
+                        Viscosity (mPa s)  =   1.02215
                         Activity of water  =   0.965
                  Ionic strength (mol/kgw)  =   1.340e+00
                        Mass of water (kg)  =   2.794e-01
@@ -621,8 +621,8 @@ Mg            1.005e-01
 Na            9.105e-01
    Na+             9.105e-01   6.552e-01    -0.041    -0.184    -0.143     -0.14
 S(6)          5.466e-02
-   SO4-2           5.466e-02   2.683e-03    -1.262    -2.571    -1.309     20.17
-   HSO4-           6.924e-09   4.119e-09    -8.160    -8.385    -0.226     41.22
+   SO4-2           5.466e-02   2.683e-03    -1.262    -2.571    -1.309     20.11
+   HSO4-           7.066e-09   4.204e-09    -8.151    -8.376    -0.226     41.22
 
 ------------------------------Saturation indices-------------------------------
 
@@ -732,10 +732,10 @@ Polyhalite       -5.93   -19.68    -13.74    0.000e+00           0   0.000e+00
 
                                        pH  =   7.710      Charge balance
                                        pe  =   4.000      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  25°C)  = 110217
-                          Density (g/cm³)  =   1.06017
+      Specific Conductance (µS/cm,  25°C)  = 110997
+                          Density (g/cm³)  =   1.06016
                                Volume (L)  =   0.21331
-                        Viscosity (mPa s)  =   1.07209
+                        Viscosity (mPa s)  =   1.07296
                         Activity of water  =   0.952
                  Ionic strength (mol/kgw)  =   1.805e+00
                        Mass of water (kg)  =   2.073e-01
@@ -765,7 +765,7 @@ Br            2.123e-03
 C(4)          5.530e-04
    HCO3-           5.064e-04   2.392e-04    -3.295    -3.621    -0.326     28.42
    MgCO3           2.004e-05   2.004e-05    -4.698    -4.698     0.000    -17.09
-   CO3-2           1.833e-05   5.618e-07    -4.737    -6.250    -1.514      2.21
+   CO3-2           1.833e-05   5.618e-07    -4.737    -6.250    -1.514      2.22
    CO2             8.248e-06   1.076e-05    -5.084    -4.968     0.115     34.43
 Ca            2.664e-02
    Ca+2            2.664e-02   6.991e-03    -1.575    -2.155    -0.581    -16.03
@@ -780,8 +780,8 @@ Mg            1.354e-01
 Na            1.227e+00
    Na+             1.227e+00   9.140e-01     0.089    -0.039    -0.128      0.06
 S(6)          7.367e-02
-   SO4-2           7.367e-02   2.673e-03    -1.133    -2.573    -1.440     20.87
-   HSO4-           8.654e-09   4.964e-09    -8.063    -8.304    -0.241     41.36
+   SO4-2           7.367e-02   2.673e-03    -1.133    -2.573    -1.440     21.01
+   HSO4-           8.832e-09   5.066e-09    -8.054    -8.295    -0.241     41.36
 
 ------------------------------Saturation indices-------------------------------
 
@@ -891,10 +891,10 @@ Polyhalite       -4.92   -18.67    -13.74    0.000e+00           0   0.000e+00
 
                                        pH  =   7.595      Charge balance
                                        pe  =   4.000      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  25°C)  = 147344
-                          Density (g/cm³)  =   1.09024
-                               Volume (L)  =   0.14119
-                        Viscosity (mPa s)  =   1.18521
+      Specific Conductance (µS/cm,  25°C)  = 149856
+                          Density (g/cm³)  =   1.09018
+                               Volume (L)  =   0.14120
+                        Viscosity (mPa s)  =   1.18635
                         Activity of water  =   0.923
                  Ionic strength (mol/kgw)  =   2.742e+00
                        Mass of water (kg)  =   1.352e-01
@@ -924,7 +924,7 @@ Br            3.255e-03
 C(4)          4.882e-04
    HCO3-           4.370e-04   1.778e-04    -3.360    -3.750    -0.390     29.65
    MgCO3           2.558e-05   2.558e-05    -4.592    -4.592     0.000    -17.09
-   CO3-2           1.848e-05   3.201e-07    -4.733    -6.495    -1.761      3.92
+   CO3-2           1.848e-05   3.201e-07    -4.733    -6.495    -1.761      3.93
    CO2             7.188e-06   1.076e-05    -5.143    -4.968     0.175     34.43
 Ca            3.443e-02
    Ca+2            3.443e-02   1.227e-02    -1.463    -1.911    -0.448    -15.60
@@ -939,8 +939,8 @@ Mg            2.076e-01
 Na            1.881e+00
    Na+             1.881e+00   1.553e+00     0.274     0.191    -0.083      0.40
 S(6)          1.067e-01
-   SO4-2           1.067e-01   2.402e-03    -0.972    -2.619    -1.648     22.05
-   HSO4-           1.074e-08   5.820e-09    -7.969    -8.235    -0.266     41.57
+   SO4-2           1.067e-01   2.402e-03    -0.972    -2.619    -1.648     22.52
+   HSO4-           1.096e-08   5.940e-09    -7.960    -8.226    -0.266     41.57
 
 ------------------------------Saturation indices-------------------------------
 
@@ -1050,10 +1050,10 @@ Polyhalite       -4.70   -18.44    -13.74    0.000e+00           0   0.000e+00
 
                                        pH  =   7.573      Charge balance
                                        pe  =   4.000      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  25°C)  = 161102
-                          Density (g/cm³)  =   1.10245
-                               Volume (L)  =   0.12316
-                        Viscosity (mPa s)  =   1.23782
+      Specific Conductance (µS/cm,  25°C)  = 163778
+                          Density (g/cm³)  =   1.10237
+                               Volume (L)  =   0.12317
+                        Viscosity (mPa s)  =   1.23905
                         Activity of water  =   0.909
                  Ionic strength (mol/kgw)  =   3.136e+00
                        Mass of water (kg)  =   1.172e-01
@@ -1098,8 +1098,8 @@ Mg            2.396e-01
 Na            2.171e+00
    Na+             2.171e+00   1.894e+00     0.337     0.277    -0.059      0.52
 S(6)          1.162e-01
-   SO4-2           1.162e-01   2.210e-03    -0.935    -2.656    -1.721     22.49
-   HSO4-           1.060e-08   5.624e-09    -7.975    -8.250    -0.275     41.65
+   SO4-2           1.162e-01   2.210e-03    -0.935    -2.656    -1.721     23.07
+   HSO4-           1.081e-08   5.739e-09    -7.966    -8.241    -0.275     41.65
 
 ------------------------------Saturation indices-------------------------------
 
@@ -1209,10 +1209,10 @@ Polyhalite       -4.40   -18.15    -13.74    0.000e+00           0   0.000e+00
 
                                        pH  =   7.546      Charge balance
                                        pe  =   4.000      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  25°C)  = 177871
-                          Density (g/cm³)  =   1.11861
-                               Volume (L)  =   0.10514
-                        Viscosity (mPa s)  =   1.31475
+      Specific Conductance (µS/cm,  25°C)  = 180007
+                          Density (g/cm³)  =   1.11850
+                               Volume (L)  =   0.10515
+                        Viscosity (mPa s)  =   1.31607
                         Activity of water  =   0.890
                  Ionic strength (mol/kgw)  =   3.673e+00
                        Mass of water (kg)  =   9.912e-02
@@ -1240,9 +1240,9 @@ Polyhalite       -4.40   -18.15    -13.74    0.000e+00           0   0.000e+00
 Br            4.441e-03
    Br-             4.441e-03   3.024e-03    -2.353    -2.519    -0.167     25.96
 C(4)          5.058e-04
-   HCO3-           4.339e-04   1.533e-04    -3.363    -3.815    -0.452     30.72
+   HCO3-           4.339e-04   1.533e-04    -3.363    -3.815    -0.452     30.73
    MgCO3           4.351e-05   4.351e-05    -4.361    -4.361     0.000    -17.09
-   CO3-2           2.218e-05   2.465e-07    -4.654    -6.608    -1.954      5.41
+   CO3-2           2.218e-05   2.465e-07    -4.654    -6.608    -1.954      5.42
    CO2             6.266e-06   1.076e-05    -5.203    -4.968     0.235     34.43
 Ca            2.998e-02
    Ca+2            2.998e-02   1.593e-02    -1.523    -1.798    -0.275    -15.20
@@ -1257,8 +1257,8 @@ Mg            2.832e-01
 Na            2.566e+00
    Na+             2.566e+00   2.428e+00     0.409     0.385    -0.024      0.68
 S(6)          1.287e-01
-   SO4-2           1.287e-01   1.987e-03    -0.891    -2.702    -1.811     23.04
-   HSO4-           1.044e-08   5.390e-09    -7.981    -8.268    -0.287     41.74
+   SO4-2           1.287e-01   1.987e-03    -0.891    -2.702    -1.811     23.77
+   HSO4-           1.065e-08   5.501e-09    -7.973    -8.260    -0.287     41.74
 
 ------------------------------Saturation indices-------------------------------
 
@@ -1368,10 +1368,10 @@ Polyhalite       -4.00   -17.74    -13.74    0.000e+00           0   0.000e+00
 
                                        pH  =   7.508      Charge balance
                                        pe  =   4.000      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  25°C)  = 198669
-                          Density (g/cm³)  =   1.14104
-                               Volume (L)  =   0.08715
-                        Viscosity (mPa s)  =   1.43745
+      Specific Conductance (µS/cm,  25°C)  = 198384
+                          Density (g/cm³)  =   1.14090
+                               Volume (L)  =   0.08716
+                        Viscosity (mPa s)  =   1.43886
                         Activity of water  =   0.861
                  Ionic strength (mol/kgw)  =   4.446e+00
                        Mass of water (kg)  =   8.107e-02
@@ -1416,8 +1416,8 @@ Mg            3.463e-01
 Na            3.138e+00
    Na+             3.138e+00   3.377e+00     0.497     0.529     0.032      0.88
 S(6)          1.463e-01
-   SO4-2           1.463e-01   1.730e-03    -0.835    -2.762    -1.927     23.76
-   HSO4-           1.028e-08   5.113e-09    -7.988    -8.291    -0.303     41.85
+   SO4-2           1.463e-01   1.730e-03    -0.835    -2.762    -1.927     24.69
+   HSO4-           1.049e-08   5.218e-09    -7.979    -8.282    -0.303     41.85
 
 ------------------------------Saturation indices-------------------------------
 
@@ -1527,10 +1527,10 @@ Polyhalite       -3.38   -17.12    -13.74    0.000e+00           0   0.000e+00
 
                                        pH  =   7.454      Charge balance
                                        pe  =   4.000      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  25°C)  = 224762
-                          Density (g/cm³)  =   1.17441
-                               Volume (L)  =   0.06920
-                        Viscosity (mPa s)  =   1.66148
+      Specific Conductance (µS/cm,  25°C)  = 216929
+                          Density (g/cm³)  =   1.17419
+                               Volume (L)  =   0.06922
+                        Viscosity (mPa s)  =   1.66307
                         Activity of water  =   0.811
                  Ionic strength (mol/kgw)  =   5.663e+00
                        Mass of water (kg)  =   6.302e-02
@@ -1575,8 +1575,8 @@ Mg            4.454e-01
 Na            4.036e+00
    Na+             4.036e+00   5.442e+00     0.606     0.736     0.130      1.18
 S(6)          1.742e-01
-   SO4-2           1.742e-01   1.429e-03    -0.759    -2.845    -2.086     24.79
-   HSO4-           1.023e-08   4.788e-09    -7.990    -8.320    -0.330     42.00
+   SO4-2           1.742e-01   1.429e-03    -0.759    -2.845    -2.086     25.99
+   HSO4-           1.044e-08   4.886e-09    -7.981    -8.311    -0.330     42.00
 
 ------------------------------Saturation indices-------------------------------
 
@@ -1686,10 +1686,10 @@ Polyhalite       -2.55   -16.29    -13.74    0.000e+00           0   0.000e+00
 
                                        pH  =   7.359      Charge balance
                                        pe  =   4.000      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  25°C)  = 249347
-                          Density (g/cm³)  =   1.21449
-                               Volume (L)  =   0.05087
-                        Viscosity (mPa s)  =   2.02761
+      Specific Conductance (µS/cm,  25°C)  = 226117
+                          Density (g/cm³)  =   1.21418
+                               Volume (L)  =   0.05088
+                        Viscosity (mPa s)  =   2.03087
                         Activity of water  =   0.739
                  Ionic strength (mol/kgw)  =   7.301e+00
                        Mass of water (kg)  =   4.504e-02
@@ -1734,8 +1734,8 @@ Mg            6.232e-01
 Na            5.118e+00
    Na+             5.118e+00   9.795e+00     0.709     0.991     0.282      1.53
 S(6)          1.916e-01
-   SO4-2           1.916e-01   1.013e-03    -0.718    -2.994    -2.277     26.00
-   HSO4-           9.651e-09   4.224e-09    -8.015    -8.374    -0.359     42.17
+   SO4-2           1.916e-01   1.013e-03    -0.718    -2.994    -2.277     27.52
+   HSO4-           9.849e-09   4.310e-09    -8.007    -8.365    -0.359     42.17
 
 ------------------------------Saturation indices-------------------------------
 
@@ -1845,10 +1845,10 @@ Polyhalite       -1.68   -15.43    -13.74    0.000e+00           0   0.000e+00
 
                                        pH  =   7.364      Charge balance
                                        pe  =   4.000      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  25°C)  = 236925
-                          Density (g/cm³)  =   1.22037
-                               Volume (L)  =   0.03049
-                        Viscosity (mPa s)  =   2.19147
+      Specific Conductance (µS/cm,  25°C)  = 214023
+                          Density (g/cm³)  =   1.21997
+                               Volume (L)  =   0.03050
+                        Viscosity (mPa s)  =   2.19817
                         Activity of water  =   0.729
                  Ionic strength (mol/kgw)  =   7.901e+00
                        Mass of water (kg)  =   2.709e-02
@@ -1893,8 +1893,8 @@ Mg            1.036e+00
 Na            4.391e+00
    Na+             4.391e+00   9.485e+00     0.643     0.977     0.334      1.64
 S(6)          2.312e-01
-   SO4-2           2.312e-01   1.052e-03    -0.636    -2.978    -2.342     26.41
-   HSO4-           8.284e-09   4.332e-09    -8.082    -8.363    -0.281     42.22
+   SO4-2           2.312e-01   1.052e-03    -0.636    -2.978    -2.342     28.04
+   HSO4-           8.454e-09   4.421e-09    -8.073    -8.354    -0.281     42.22
 
 ------------------------------Saturation indices-------------------------------
 
@@ -2004,10 +2004,10 @@ Polyhalite       -1.34   -15.08    -13.74    0.000e+00           0   0.000e+00
 
                                        pH  =   7.367      Charge balance
                                        pe  =   4.000      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  25°C)  = 231007
-                          Density (g/cm³)  =   1.22383
-                               Volume (L)  =   0.02540
-                        Viscosity (mPa s)  =   2.29181
+      Specific Conductance (µS/cm,  25°C)  = 207654
+                          Density (g/cm³)  =   1.22336
+                               Volume (L)  =   0.02541
+                        Viscosity (mPa s)  =   2.30055
                         Activity of water  =   0.724
                  Ionic strength (mol/kgw)  =   8.219e+00
                        Mass of water (kg)  =   2.260e-02
@@ -2029,7 +2029,7 @@ Polyhalite       -1.34   -15.08    -13.74    0.000e+00           0   0.000e+00
                                 MacInnes       Log       Log       Log    mole V
    Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
-   OH-             1.396e-06   1.704e-07    -5.855    -6.768    -0.913      7.52
+   OH-             1.396e-06   1.704e-07    -5.855    -6.768    -0.913      7.53
    H+              3.969e-09   4.297e-08    -8.401    -7.367     1.035      0.00
    H2O             5.551e+01   7.235e-01     1.744    -0.141     0.000     18.07
 Br            1.947e-02
@@ -2052,8 +2052,8 @@ Mg            1.242e+00
 Na            4.043e+00
    Na+             4.043e+00   9.316e+00     0.607     0.969     0.362      1.71
 S(6)          2.554e-01
-   SO4-2           2.554e-01   1.073e-03    -0.593    -2.969    -2.376     26.62
-   HSO4-           7.711e-09   4.394e-09    -8.113    -8.357    -0.244     42.24
+   SO4-2           2.554e-01   1.073e-03    -0.593    -2.969    -2.376     28.31
+   HSO4-           7.870e-09   4.484e-09    -8.104    -8.348    -0.244     42.24
 
 ------------------------------Saturation indices-------------------------------
 
@@ -2139,7 +2139,7 @@ CO2(g)           -3.50    -4.97     -1.47    1.000e+01   1.000e+01   1.326e-06
 Calcite           0.00    -8.41     -8.41    3.446e-04   3.382e-04  -6.361e-06
 Carnallite       -2.67     1.76      4.42    0.000e+00           0   0.000e+00
 Epsomite         -0.81    -2.66     -1.85    0.000e+00           0   0.000e+00
-Glauberite        0.00    -5.35     -5.35    4.231e-03   4.522e-03   2.908e-04
+Glauberite       -0.00    -5.35     -5.35    4.231e-03   4.522e-03   2.908e-04
 Gypsum            0.00    -4.60     -4.60    1.036e-03   8.218e-04  -2.145e-04
 Halite            0.00     1.58      1.58    1.545e-01   1.812e-01   2.664e-02
 Hexahydrite      -0.95    -2.52     -1.57    0.000e+00           0   0.000e+00
@@ -2163,10 +2163,10 @@ Polyhalite       -0.87   -14.62    -13.74    0.000e+00           0   0.000e+00
 
                                        pH  =   7.371      Charge balance
                                        pe  =   4.000      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  25°C)  = 222459
-                          Density (g/cm³)  =   1.22975
-                               Volume (L)  =   0.02032
-                        Viscosity (mPa s)  =   2.47250
+      Specific Conductance (µS/cm,  25°C)  = 197529
+                          Density (g/cm³)  =   1.22919
+                               Volume (L)  =   0.02033
+                        Viscosity (mPa s)  =   2.48495
                         Activity of water  =   0.714
                  Ionic strength (mol/kgw)  =   8.723e+00
                        Mass of water (kg)  =   1.810e-02
@@ -2211,8 +2211,8 @@ Mg            1.550e+00
 Na            3.544e+00
    Na+             3.544e+00   9.044e+00     0.550     0.956     0.407      1.80
 S(6)          2.985e-01
-   SO4-2           2.985e-01   1.109e-03    -0.525    -2.955    -2.430     26.96
-   HSO4-           6.970e-09   4.496e-09    -8.157    -8.347    -0.190     42.28
+   SO4-2           2.985e-01   1.109e-03    -0.525    -2.955    -2.430     28.72
+   HSO4-           7.113e-09   4.588e-09    -8.148    -8.338    -0.190     42.28
 
 ------------------------------Saturation indices-------------------------------
 
@@ -2233,7 +2233,7 @@ S(6)          2.985e-01
   Epsomite         -0.81     -2.66   -1.85  MgSO4:7H2O
   Gaylussite       -4.86    -14.28   -9.42  CaNa2(CO3)2:5H2O
   Glaserite        -2.82     -6.63   -3.80  NaK3(SO4)2
-  Glauberite        0.00     -5.35   -5.35  Na2Ca(SO4)2
+  Glauberite       -0.00     -5.35   -5.35  Na2Ca(SO4)2
   Goergeyite        3.61    -25.75  -29.37  K2Ca5(SO4)6H2O
   Gypsum            0.00     -4.60   -4.60  CaSO4:2H2O
   H2O(g)           -1.65     -0.15    1.50  H2O
@@ -2322,10 +2322,10 @@ Polyhalite       -0.42   -14.16    -13.74    0.000e+00           0   0.000e+00
 
                                        pH  =   7.375      Charge balance
                                        pe  =   4.000      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  25°C)  = 213703
-                          Density (g/cm³)  =   1.23728
-                               Volume (L)  =   0.01674
-                        Viscosity (mPa s)  =   2.71674
+      Specific Conductance (µS/cm,  25°C)  = 185821
+                          Density (g/cm³)  =   1.23656
+                               Volume (L)  =   0.01675
+                        Viscosity (mPa s)  =   2.73450
                         Activity of water  =   0.702
                  Ionic strength (mol/kgw)  =   9.307e+00
                        Mass of water (kg)  =   1.493e-02
@@ -2347,7 +2347,7 @@ Polyhalite       -0.42   -14.16    -13.74    0.000e+00           0   0.000e+00
                                 MacInnes       Log       Log       Log    mole V
    Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
-   OH-             2.254e-06   1.686e-07    -5.647    -6.773    -1.126      8.89
+   OH-             2.254e-06   1.686e-07    -5.647    -6.773    -1.126      8.88
    H+              2.982e-09   4.214e-08    -8.525    -7.375     1.150      0.00
    H2O             5.551e+01   7.019e-01     1.744    -0.154     0.000     18.07
 Br            2.947e-02
@@ -2355,7 +2355,7 @@ Br            2.947e-02
 C(4)          3.330e-03
    MgCO3           2.432e-03   2.432e-03    -2.614    -2.614     0.000    -17.09
    HCO3-           6.924e-04   8.164e-05    -3.160    -4.088    -0.928     35.90
-   CO3-2           2.028e-04   8.870e-08    -3.693    -7.052    -3.359     12.52
+   CO3-2           2.028e-04   8.870e-08    -3.693    -7.052    -3.359     12.51
    CO2             3.191e-06   1.076e-05    -5.496    -4.968     0.528     34.43
 Ca            7.467e-03
    Ca+2            7.467e-03   4.427e-02    -2.127    -1.354     0.773    -13.02
@@ -2370,8 +2370,8 @@ Mg            1.880e+00
 Na            3.045e+00
    Na+             3.045e+00   8.730e+00     0.484     0.941     0.457      1.91
 S(6)          3.561e-01
-   SO4-2           3.561e-01   1.150e-03    -0.448    -2.939    -2.491     27.32
-   HSO4-           6.314e-09   4.618e-09    -8.200    -8.336    -0.136     42.32
+   SO4-2           3.561e-01   1.150e-03    -0.448    -2.939    -2.491     29.18
+   HSO4-           6.444e-09   4.713e-09    -8.191    -8.327    -0.136     42.32
 
 ------------------------------Saturation indices-------------------------------
 
@@ -2457,7 +2457,7 @@ CO2(g)           -3.50    -4.97     -1.47    1.000e+01   1.000e+01   4.803e-07
 Calcite           0.00    -8.41     -8.41    3.284e-04   3.238e-04  -4.588e-06
 Carnallite       -2.26     2.17      4.42    0.000e+00           0   0.000e+00
 Epsomite         -0.60    -2.45     -1.85    0.000e+00           0   0.000e+00
-Glauberite        0.00    -5.35     -5.35    4.552e-03   4.508e-03  -4.353e-05
+Glauberite       -0.00    -5.35     -5.35    4.552e-03   4.508e-03  -4.353e-05
 Gypsum            0.00    -4.60     -4.60    8.495e-04   9.107e-04   6.112e-05
 Halite            0.00     1.58      1.58    1.998e-01   2.051e-01   5.274e-03
 Hexahydrite      -0.73    -2.29     -1.57    0.000e+00           0   0.000e+00
@@ -2481,10 +2481,10 @@ Polyhalite       -0.26   -14.00    -13.74    0.000e+00           0   0.000e+00
 
                                        pH  =   7.377      Charge balance
                                        pe  =   4.000      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  25°C)  = 210567
-                          Density (g/cm³)  =   1.24041
-                               Volume (L)  =   0.01573
-                        Viscosity (mPa s)  =   2.82291
+      Specific Conductance (µS/cm,  25°C)  = 181272
+                          Density (g/cm³)  =   1.23961
+                               Volume (L)  =   0.01574
+                        Viscosity (mPa s)  =   2.84317
                         Activity of water  =   0.697
                  Ionic strength (mol/kgw)  =   9.534e+00
                        Mass of water (kg)  =   1.403e-02
@@ -2493,8 +2493,8 @@ Polyhalite       -0.26   -14.00    -13.74    0.000e+00           0   0.000e+00
                          Temperature (°C)  =  25.00
                   Electrical balance (eq)  =   2.359e-03
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   1.18
-                               Iterations  =  32
-                         Gamma iterations  =   6
+                               Iterations  =   9
+                         Gamma iterations  =   3
                       Osmotic coefficient  =   1.68139
                          Density of water  =   0.99704
                                   Total H  = 1.557491e+00
@@ -2529,8 +2529,8 @@ Mg            2.001e+00
 Na            2.871e+00
    Na+             2.871e+00   8.608e+00     0.458     0.935     0.477      1.95
 S(6)          3.809e-01
-   SO4-2           3.809e-01   1.167e-03    -0.419    -2.933    -2.514     27.46
-   HSO4-           6.104e-09   4.667e-09    -8.214    -8.331    -0.117     42.34
+   SO4-2           3.809e-01   1.167e-03    -0.419    -2.933    -2.514     29.36
+   HSO4-           6.229e-09   4.763e-09    -8.206    -8.322    -0.117     42.34
 
 ------------------------------Saturation indices-------------------------------
 
@@ -2551,7 +2551,7 @@ S(6)          3.809e-01
   Epsomite         -0.60     -2.45   -1.85  MgSO4:7H2O
   Gaylussite       -4.95    -14.37   -9.42  CaNa2(CO3)2:5H2O
   Glaserite        -2.37     -6.17   -3.80  NaK3(SO4)2
-  Glauberite        0.00     -5.35   -5.35  Na2Ca(SO4)2
+  Glauberite       -0.00     -5.35   -5.35  Na2Ca(SO4)2
   Goergeyite        4.02    -25.35  -29.37  K2Ca5(SO4)6H2O
   Gypsum            0.00     -4.60   -4.60  CaSO4:2H2O
   H2O(g)           -1.66     -0.16    1.50  H2O
@@ -2613,7 +2613,7 @@ Phase               SI  log IAP  log K(T, P)   Initial       Final       Delta
 Anhydrite        -0.03    -4.28     -4.25    0.000e+00           0   0.000e+00
 Bischofite       -2.59     2.00      4.59    0.000e+00           0   0.000e+00
 CO2(g)           -3.50    -4.97     -1.47    1.000e+01   1.000e+01   5.638e-07
-Calcite           0.00    -8.41     -8.41    3.238e-04   3.178e-04  -6.007e-06
+Calcite          -0.00    -8.41     -8.41    3.238e-04   3.178e-04  -6.007e-06
 Carnallite       -2.14     2.28      4.42    0.000e+00           0   0.000e+00
 Epsomite         -0.54    -2.39     -1.85    0.000e+00           0   0.000e+00
 Glauberite        0.00    -5.35     -5.35    4.508e-03   4.428e-03  -8.034e-05
@@ -2640,10 +2640,10 @@ Polyhalite       -0.08   -13.82    -13.74    0.000e+00           0   0.000e+00
 
                                        pH  =   7.379      Charge balance
                                        pe  =   4.000      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  25°C)  = 207036
-                          Density (g/cm³)  =   1.24421
-                               Volume (L)  =   0.01471
-                        Viscosity (mPa s)  =   2.95651
+      Specific Conductance (µS/cm,  25°C)  = 175925
+                          Density (g/cm³)  =   1.24332
+                               Volume (L)  =   0.01472
+                        Viscosity (mPa s)  =   2.98015
                         Activity of water  =   0.691
                  Ionic strength (mol/kgw)  =   9.803e+00
                        Mass of water (kg)  =   1.313e-02
@@ -2686,10 +2686,10 @@ Mg            2.139e+00
    MgCO3           3.427e-03   3.427e-03    -2.465    -2.465     0.000    -17.09
    MgOH+           1.246e-03   1.170e-03    -2.905    -2.932    -0.027     (0)  
 Na            2.680e+00
-   Na+             2.680e+00   8.467e+00     0.428     0.928     0.500      1.99
+   Na+             2.680e+00   8.467e+00     0.428     0.928     0.500      2.00
 S(6)          4.118e-01
-   SO4-2           4.118e-01   1.186e-03    -0.385    -2.926    -2.541     27.62
-   HSO4-           5.883e-09   4.725e-09    -8.230    -8.326    -0.095     42.36
+   SO4-2           4.118e-01   1.186e-03    -0.385    -2.926    -2.541     29.56
+   HSO4-           6.004e-09   4.822e-09    -8.222    -8.317    -0.095     42.36
 
 ------------------------------Saturation indices-------------------------------
 
@@ -2703,7 +2703,7 @@ S(6)          4.118e-01
   Bloedite         -0.63     -2.98   -2.35  Na2Mg(SO4)2:4H2O
   Brucite          -1.01    -11.89  -10.88  Mg(OH)2
   Burkeite         -6.57     -7.34   -0.77  Na6CO3(SO4)2
-  Calcite           0.00     -8.41   -8.41  CaCO3
+  Calcite          -0.00     -8.41   -8.41  CaCO3
   Carnallite       -2.14      2.28    4.42  KMgCl3:6H2O
   CO2(g)           -3.50     -4.97   -1.47  CO2	 Pressure   0.0 atm, phi 1.000
   Dolomite          3.29    -13.80  -17.09  CaMg(CO3)2
@@ -2799,10 +2799,10 @@ Polyhalite        0.00   -13.74    -13.74    0.000e+00   2.746e-04   2.746e-04
 
                                        pH  =   7.379      Charge balance
                                        pe  =   4.000      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  25°C)  = 202501
-                          Density (g/cm³)  =   1.24735
-                               Volume (L)  =   0.01368
-                        Viscosity (mPa s)  =   3.09874
+      Specific Conductance (µS/cm,  25°C)  = 169804
+                          Density (g/cm³)  =   1.24638
+                               Volume (L)  =   0.01369
+                        Viscosity (mPa s)  =   3.12540
                         Activity of water  =   0.686
                  Ionic strength (mol/kgw)  =   1.005e+01
                        Mass of water (kg)  =   1.221e-02
@@ -2811,8 +2811,8 @@ Polyhalite        0.00   -13.74    -13.74    0.000e+00   2.746e-04   2.746e-04
                          Temperature (°C)  =  25.00
                   Electrical balance (eq)  =   2.359e-03
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   1.32
-                               Iterations  =  23
-                         Gamma iterations  =   5
+                               Iterations  =   9
+                         Gamma iterations  =   3
                       Osmotic coefficient  =   1.75312
                          Density of water  =   0.99704
                                   Total H  = 1.355889e+00
@@ -2847,8 +2847,8 @@ Mg            2.276e+00
 Na            2.509e+00
    Na+             2.509e+00   8.367e+00     0.399     0.923     0.523      2.04
 S(6)          4.419e-01
-   SO4-2           4.419e-01   1.196e-03    -0.355    -2.922    -2.568     27.77
-   HSO4-           5.641e-09   4.763e-09    -8.249    -8.322    -0.074     42.37
+   SO4-2           4.419e-01   1.196e-03    -0.355    -2.922    -2.568     29.75
+   HSO4-           5.757e-09   4.861e-09    -8.240    -8.313    -0.074     42.37
 
 ------------------------------Saturation indices-------------------------------
 
@@ -2935,7 +2935,7 @@ Calcite           0.00    -8.41     -8.41    3.121e-04   3.058e-04  -6.308e-06
 Carnallite       -2.05     2.38      4.42    0.000e+00           0   0.000e+00
 Epsomite         -0.42    -2.27     -1.85    0.000e+00           0   0.000e+00
 Glauberite       -0.00    -5.35     -5.35    3.869e-03   3.038e-03  -8.316e-04
-Gypsum            0.00    -4.60     -4.60    1.036e-03   1.033e-03  -3.627e-06
+Gypsum           -0.00    -4.60     -4.60    1.036e-03   1.033e-03  -3.627e-06
 Halite            0.00     1.58      1.58    2.160e-01   2.218e-01   5.863e-03
 Hexahydrite      -0.54    -2.10     -1.57    0.000e+00           0   0.000e+00
 Kieserite        -1.00    -1.27     -0.27    0.000e+00           0   0.000e+00
@@ -2958,10 +2958,10 @@ Polyhalite        0.00   -13.74    -13.74    2.746e-04   7.008e-04   4.262e-04
 
                                        pH  =   7.378      Charge balance
                                        pe  =   4.000      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  25°C)  = 196990
-                          Density (g/cm³)  =   1.25038
-                               Volume (L)  =   0.01263
-                        Viscosity (mPa s)  =   3.26247
+      Specific Conductance (µS/cm,  25°C)  = 162768
+                          Density (g/cm³)  =   1.24930
+                               Volume (L)  =   0.01264
+                        Viscosity (mPa s)  =   3.29229
                         Activity of water  =   0.680
                  Ionic strength (mol/kgw)  =   1.029e+01
                        Mass of water (kg)  =   1.130e-02
@@ -3006,8 +3006,8 @@ Mg            2.423e+00
 Na            2.341e+00
    Na+             2.341e+00   8.287e+00     0.369     0.918     0.549      2.08
 S(6)          4.744e-01
-   SO4-2           4.744e-01   1.200e-03    -0.324    -2.921    -2.597     27.91
-   HSO4-           5.377e-09   4.790e-09    -8.269    -8.320    -0.050     42.39
+   SO4-2           4.744e-01   1.200e-03    -0.324    -2.921    -2.597     29.93
+   HSO4-           5.488e-09   4.888e-09    -8.261    -8.311    -0.050     42.39
 
 ------------------------------Saturation indices-------------------------------
 
@@ -3030,7 +3030,7 @@ S(6)          4.744e-01
   Glaserite        -2.40     -6.21   -3.80  NaK3(SO4)2
   Glauberite       -0.00     -5.35   -5.35  Na2Ca(SO4)2
   Goergeyite        4.10    -25.27  -29.37  K2Ca5(SO4)6H2O
-  Gypsum            0.00     -4.60   -4.60  CaSO4:2H2O
+  Gypsum           -0.00     -4.60   -4.60  CaSO4:2H2O
   H2O(g)           -1.67     -0.17    1.50  H2O
   Halite            0.00      1.58    1.58  NaCl
   Hexahydrite      -0.54     -2.10   -1.57  MgSO4:6H2O
@@ -3093,7 +3093,7 @@ CO2(g)           -3.50    -4.97     -1.47    1.000e+01   1.000e+01   3.369e-07
 Calcite           0.00    -8.41     -8.41    3.058e-04   3.007e-04  -5.076e-06
 Carnallite       -2.03     2.40      4.42    0.000e+00           0   0.000e+00
 Epsomite         -0.38    -2.23     -1.85    0.000e+00           0   0.000e+00
-Glauberite       -0.00    -5.35     -5.35    3.038e-03   2.540e-03  -4.976e-04
+Glauberite        0.00    -5.35     -5.35    3.038e-03   2.540e-03  -4.976e-04
 Gypsum            0.00    -4.60     -4.60    1.033e-03   1.058e-03   2.566e-05
 Halite            0.00     1.58      1.58    2.218e-01   2.253e-01   3.499e-03
 Hexahydrite      -0.49    -2.06     -1.57    0.000e+00           0   0.000e+00
@@ -3117,10 +3117,10 @@ Polyhalite        0.00   -13.74    -13.74    7.008e-04   9.425e-04   2.417e-04
 
                                        pH  =   7.377      Charge balance
                                        pe  =   4.000      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  25°C)  = 193305
-                          Density (g/cm³)  =   1.25269
-                               Volume (L)  =   0.01200
-                        Viscosity (mPa s)  =   3.38595
+      Specific Conductance (µS/cm,  25°C)  = 157939
+                          Density (g/cm³)  =   1.25155
+                               Volume (L)  =   0.01201
+                        Viscosity (mPa s)  =   3.41850
                         Activity of water  =   0.676
                  Ionic strength (mol/kgw)  =   1.047e+01
                        Mass of water (kg)  =   1.075e-02
@@ -3165,8 +3165,8 @@ Mg            2.524e+00
 Na            2.227e+00
    Na+             2.227e+00   8.227e+00     0.348     0.915     0.567      2.11
 S(6)          4.989e-01
-   SO4-2           4.989e-01   1.203e-03    -0.302    -2.920    -2.618     28.02
-   HSO4-           5.210e-09   4.811e-09    -8.283    -8.318    -0.035     42.40
+   SO4-2           4.989e-01   1.203e-03    -0.302    -2.920    -2.618     30.06
+   HSO4-           5.318e-09   4.910e-09    -8.274    -8.309    -0.035     42.40
 
 ------------------------------Saturation indices-------------------------------
 
@@ -3187,7 +3187,7 @@ S(6)          4.989e-01
   Epsomite         -0.38     -2.23   -1.85  MgSO4:7H2O
   Gaylussite       -5.07    -14.49   -9.42  CaNa2(CO3)2:5H2O
   Glaserite        -2.50     -6.30   -3.80  NaK3(SO4)2
-  Glauberite       -0.00     -5.35   -5.35  Na2Ca(SO4)2
+  Glauberite        0.00     -5.35   -5.35  Na2Ca(SO4)2
   Goergeyite        4.05    -25.31  -29.37  K2Ca5(SO4)6H2O
   Gypsum            0.00     -4.60   -4.60  CaSO4:2H2O
   H2O(g)           -1.67     -0.17    1.50  H2O
@@ -3252,12 +3252,12 @@ CO2(g)           -3.50    -4.97     -1.47    1.000e+01   1.000e+01   3.978e-07
 Calcite           0.00    -8.41     -8.41    3.007e-04   2.942e-04  -6.456e-06
 Carnallite       -2.01     2.42      4.42    0.000e+00           0   0.000e+00
 Epsomite         -0.34    -2.19     -1.85    0.000e+00           0   0.000e+00
-Glauberite       -0.00    -5.35     -5.35    2.540e-03   2.040e-03  -4.999e-04
+Glauberite        0.00    -5.35     -5.35    2.540e-03   2.040e-03  -4.999e-04
 Gypsum            0.00    -4.60     -4.60    1.058e-03   1.112e-03   5.332e-05
 Halite            0.00     1.58      1.58    2.253e-01   2.288e-01   3.484e-03
 Hexahydrite      -0.45    -2.01     -1.57    0.000e+00           0   0.000e+00
 Kieserite        -0.88    -1.15     -0.27    0.000e+00           0   0.000e+00
-Polyhalite       -0.00   -13.74    -13.74    9.425e-04   1.172e-03   2.296e-04
+Polyhalite        0.00   -13.74    -13.74    9.425e-04   1.172e-03   2.296e-04
 
 -----------------------------Solution composition------------------------------
 
@@ -3276,10 +3276,10 @@ Polyhalite       -0.00   -13.74    -13.74    9.425e-04   1.172e-03   2.296e-04
 
                                        pH  =   7.376      Charge balance
                                        pe  =   4.000      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  25°C)  = 189287
-                          Density (g/cm³)  =   1.25552
-                               Volume (L)  =   0.01138
-                        Viscosity (mPa s)  =   3.53535
+      Specific Conductance (µS/cm,  25°C)  = 152554
+                          Density (g/cm³)  =   1.25429
+                               Volume (L)  =   0.01139
+                        Viscosity (mPa s)  =   3.57162
                         Activity of water  =   0.672
                  Ionic strength (mol/kgw)  =   1.068e+01
                        Mass of water (kg)  =   1.020e-02
@@ -3324,8 +3324,8 @@ Mg            2.638e+00
 Na            2.104e+00
    Na+             2.104e+00   8.154e+00     0.323     0.911     0.588      2.15
 S(6)          5.286e-01
-   SO4-2           5.286e-01   1.207e-03    -0.277    -2.918    -2.641     28.14
-   HSO4-           5.038e-09   4.837e-09    -8.298    -8.315    -0.018     42.41
+   SO4-2           5.286e-01   1.207e-03    -0.277    -2.918    -2.641     30.21
+   HSO4-           5.141e-09   4.936e-09    -8.289    -8.307    -0.018     42.41
 
 ------------------------------Saturation indices-------------------------------
 
@@ -3346,7 +3346,7 @@ S(6)          5.286e-01
   Epsomite         -0.34     -2.19   -1.85  MgSO4:7H2O
   Gaylussite       -5.10    -14.52   -9.42  CaNa2(CO3)2:5H2O
   Glaserite        -2.61     -6.42   -3.80  NaK3(SO4)2
-  Glauberite       -0.00     -5.35   -5.35  Na2Ca(SO4)2
+  Glauberite        0.00     -5.35   -5.35  Na2Ca(SO4)2
   Goergeyite        4.01    -25.36  -29.37  K2Ca5(SO4)6H2O
   Gypsum            0.00     -4.60   -4.60  CaSO4:2H2O
   H2O(g)           -1.68     -0.17    1.50  H2O
@@ -3369,7 +3369,7 @@ S(6)          5.286e-01
   Nesquehonite     -0.48     -5.65   -5.17  MgCO3:3H2O
   Pentahydrite     -0.56     -1.84   -1.28  MgSO4:5H2O
   Pirssonite       -4.76    -14.00   -9.23  Na2Ca(CO3)2:2H2O
-  Polyhalite       -0.00    -13.74  -13.74  K2MgCa2(SO4)4:2H2O
+  Polyhalite        0.00    -13.74  -13.74  K2MgCa2(SO4)4:2H2O
   Portlandite      -9.73    -14.92   -5.19  Ca(OH)2
   Schoenite        -1.60     -5.93   -4.33  K2Mg(SO4)2:6H2O
   Sylvite          -0.73      0.17    0.90  KCl
@@ -3411,7 +3411,7 @@ CO2(g)           -3.50    -4.97     -1.47    1.000e+01   1.000e+01   4.567e-07
 Calcite           0.00    -8.41     -8.41    2.942e-04   2.856e-04  -8.634e-06
 Carnallite       -1.98     2.44      4.42    0.000e+00           0   0.000e+00
 Epsomite         -0.29    -2.14     -1.85    0.000e+00           0   0.000e+00
-Glauberite        0.00    -5.35     -5.35    2.040e-03   1.544e-03  -4.957e-04
+Glauberite       -0.00    -5.35     -5.35    2.040e-03   1.544e-03  -4.957e-04
 Gypsum           -0.00    -4.60     -4.60    1.112e-03           0  -1.112e-03
 Halite            0.00     1.58      1.58    2.288e-01   2.321e-01   3.235e-03
 Hexahydrite      -0.40    -1.96     -1.57    0.000e+00           0   0.000e+00
@@ -3435,10 +3435,10 @@ Polyhalite        0.00   -13.74    -13.74    1.172e-03   1.369e-03   1.969e-04
 
                                        pH  =   7.378      Charge balance
                                        pe  =   4.000      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  25°C)  = 185142
-                          Density (g/cm³)  =   1.25892
-                               Volume (L)  =   0.01080
-                        Viscosity (mPa s)  =   3.70710
+      Specific Conductance (µS/cm,  25°C)  = 146876
+                          Density (g/cm³)  =   1.25755
+                               Volume (L)  =   0.01081
+                        Viscosity (mPa s)  =   3.74839
                         Activity of water  =   0.667
                  Ionic strength (mol/kgw)  =   1.091e+01
                        Mass of water (kg)  =   9.689e-03
@@ -3447,7 +3447,7 @@ Polyhalite        0.00   -13.74    -13.74    1.172e-03   1.369e-03   1.969e-04
                          Temperature (°C)  =  25.00
                   Electrical balance (eq)  =   2.359e-03
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   1.60
-                               Iterations  =  13
+                               Iterations  =  11
                          Gamma iterations  =   4
                       Osmotic coefficient  =   1.89560
                          Density of water  =   0.99704
@@ -3460,7 +3460,7 @@ Polyhalite        0.00   -13.74    -13.74    1.172e-03   1.369e-03   1.969e-04
                                 MacInnes       Log       Log       Log    mole V
    Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
-   OH-             4.322e-06   1.613e-07    -5.364    -6.792    -1.428     10.86
+   OH-             4.322e-06   1.613e-07    -5.364    -6.792    -1.428     10.87
    H+              1.934e-09   4.184e-08    -8.713    -7.378     1.335      0.00
    H2O             5.551e+01   6.665e-01     1.744    -0.176     0.000     18.07
 Br            4.542e-02
@@ -3468,23 +3468,23 @@ Br            4.542e-02
 C(4)          9.222e-03
    MgCO3           7.372e-03   7.372e-03    -2.132    -2.132     0.000    -17.09
    HCO3-           1.107e-03   7.810e-05    -2.956    -4.107    -1.151     37.14
-   CO3-2           7.413e-04   8.547e-08    -3.130    -7.068    -3.938     14.21
+   CO3-2           7.413e-04   8.547e-08    -3.130    -7.068    -3.938     14.22
    CO2             2.728e-06   1.076e-05    -5.564    -4.968     0.596     34.43
 Ca            4.617e-03
-   Ca+2            4.617e-03   4.595e-02    -2.336    -1.338     0.998    -12.43
+   Ca+2            4.617e-03   4.595e-02    -2.336    -1.338     0.998    -12.42
 Cl            6.294e+00
    Cl-             6.294e+00   4.724e+00     0.799     0.674    -0.125     20.69
 K             2.293e-01
-   K+              2.293e-01   2.918e-01    -0.640    -0.535     0.105     14.24
+   K+              2.293e-01   2.918e-01    -0.640    -0.535     0.105     14.25
 Mg            2.756e+00
-   Mg+2            2.746e+00   1.018e+02     0.439     2.008     1.569    -15.68
+   Mg+2            2.746e+00   1.018e+02     0.439     2.008     1.569    -15.67
    MgCO3           7.372e-03   7.372e-03    -2.132    -2.132     0.000    -17.09
    MgOH+           2.160e-03   2.517e-03    -2.666    -2.599     0.067     (0)  
 Na            1.983e+00
    Na+             1.983e+00   8.077e+00     0.297     0.907     0.610      2.18
 S(6)          5.653e-01
-   SO4-2           5.653e-01   1.220e-03    -0.248    -2.913    -2.666     28.27
-   HSO4-           4.875e-09   4.864e-09    -8.312    -8.313    -0.001     42.42
+   SO4-2           5.653e-01   1.220e-03    -0.248    -2.913    -2.666     30.38
+   HSO4-           4.975e-09   4.964e-09    -8.303    -8.304    -0.001     42.42
 
 ------------------------------Saturation indices-------------------------------
 
@@ -3505,7 +3505,7 @@ S(6)          5.653e-01
   Epsomite         -0.29     -2.14   -1.85  MgSO4:7H2O
   Gaylussite       -5.12    -14.54   -9.42  CaNa2(CO3)2:5H2O
   Glaserite        -2.72     -6.52   -3.80  NaK3(SO4)2
-  Glauberite        0.00     -5.35   -5.35  Na2Ca(SO4)2
+  Glauberite       -0.00     -5.35   -5.35  Na2Ca(SO4)2
   Goergeyite        3.95    -25.42  -29.37  K2Ca5(SO4)6H2O
   Gypsum           -0.00     -4.60   -4.60  CaSO4:2H2O
   H2O(g)           -1.68     -0.18    1.50  H2O
@@ -3570,7 +3570,7 @@ CO2(g)           -3.50    -4.97     -1.47    1.000e+01   1.000e+01   6.284e-07
 Calcite           0.00    -8.41     -8.41    2.856e-04   2.716e-04  -1.398e-05
 Carnallite       -1.96     2.46      4.42    0.000e+00           0   0.000e+00
 Epsomite         -0.23    -2.08     -1.85    0.000e+00           0   0.000e+00
-Glauberite        0.00    -5.35     -5.35    1.544e-03   9.450e-04  -5.993e-04
+Glauberite       -0.00    -5.35     -5.35    1.544e-03   9.450e-04  -5.993e-04
 Gypsum           -0.01    -4.61     -4.60    0.000e+00           0   0.000e+00
 Halite            0.00     1.58      1.58    2.321e-01   2.356e-01   3.547e-03
 Hexahydrite      -0.33    -1.90     -1.57    0.000e+00           0   0.000e+00
@@ -3594,10 +3594,10 @@ Polyhalite        0.00   -13.74    -13.74    1.369e-03   1.563e-03   1.942e-04
 
                                        pH  =   7.386      Charge balance
                                        pe  =   4.000      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  25°C)  = 180044
-                          Density (g/cm³)  =   1.26371
-                               Volume (L)  =   0.01018
-                        Viscosity (mPa s)  =   3.94431
+      Specific Conductance (µS/cm,  25°C)  = 139761
+                          Density (g/cm³)  =   1.26219
+                               Volume (L)  =   0.01020
+                        Viscosity (mPa s)  =   3.99402
                         Activity of water  =   0.660
                  Ionic strength (mol/kgw)  =   1.122e+01
                        Mass of water (kg)  =   9.142e-03
@@ -3619,7 +3619,7 @@ Polyhalite        0.00   -13.74    -13.74    1.369e-03   1.563e-03   1.942e-04
                                 MacInnes       Log       Log       Log    mole V
    Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
-   OH-             4.862e-06   1.623e-07    -5.313    -6.790    -1.476     11.24
+   OH-             4.862e-06   1.623e-07    -5.313    -6.790    -1.476     11.25
    H+              1.765e-09   4.115e-08    -8.753    -7.386     1.368      0.00
    H2O             5.551e+01   6.600e-01     1.744    -0.180     0.000     18.07
 Br            4.814e-02
@@ -3642,8 +3642,8 @@ Mg            2.900e+00
 Na            1.845e+00
    Na+             1.845e+00   7.984e+00     0.266     0.902     0.636      2.24
 S(6)          6.200e-01
-   SO4-2           6.200e-01   1.249e-03    -0.208    -2.903    -2.696     28.44
-   HSO4-           4.695e-09   4.896e-09    -8.328    -8.310     0.018     42.44
+   SO4-2           6.200e-01   1.249e-03    -0.208    -2.903    -2.696     30.60
+   HSO4-           4.791e-09   4.997e-09    -8.320    -8.301     0.018     42.44
 
 ------------------------------Saturation indices-------------------------------
 
@@ -3664,7 +3664,7 @@ S(6)          6.200e-01
   Epsomite         -0.23     -2.08   -1.85  MgSO4:7H2O
   Gaylussite       -5.14    -14.56   -9.42  CaNa2(CO3)2:5H2O
   Glaserite        -2.84     -6.65   -3.80  NaK3(SO4)2
-  Glauberite        0.00     -5.35   -5.35  Na2Ca(SO4)2
+  Glauberite       -0.00     -5.35   -5.35  Na2Ca(SO4)2
   Goergeyite        3.87    -25.50  -29.37  K2Ca5(SO4)6H2O
   Gypsum           -0.01     -4.61   -4.60  CaSO4:2H2O
   H2O(g)           -1.68     -0.18    1.50  H2O
@@ -3753,10 +3753,10 @@ Polyhalite        0.00   -13.74    -13.74    1.563e-03   1.740e-03   1.768e-04
 
                                        pH  =   7.394      Charge balance
                                        pe  =   4.000      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  25°C)  = 174324
-                          Density (g/cm³)  =   1.26978
-                               Volume (L)  =   0.00957
-                        Viscosity (mPa s)  =   4.24936
+      Specific Conductance (µS/cm,  25°C)  = 131643
+                          Density (g/cm³)  =   1.26804
+                               Volume (L)  =   0.00958
+                        Viscosity (mPa s)  =   4.31212
                         Activity of water  =   0.652
                  Ionic strength (mol/kgw)  =   1.158e+01
                        Mass of water (kg)  =   8.595e-03
@@ -3785,7 +3785,7 @@ Br            5.121e-02
    Br-             5.121e-02   7.144e-02    -1.291    -1.146     0.145     26.54
 C(4)          1.410e-02
    MgCO3           1.149e-02   1.149e-02    -1.940    -1.940     0.000    -17.09
-   HCO3-           1.399e-03   7.922e-05    -2.854    -4.101    -1.247     37.64
+   HCO3-           1.399e-03   7.922e-05    -2.854    -4.101    -1.247     37.65
    CO3-2           1.213e-03   8.990e-08    -2.916    -7.046    -4.130     14.91
    CO2             2.533e-06   1.076e-05    -5.596    -4.968     0.628     34.43
 Ca            3.676e-03
@@ -3801,8 +3801,8 @@ Mg            3.063e+00
 Na            1.697e+00
    Na+             1.697e+00   7.876e+00     0.230     0.896     0.667      2.30
 S(6)          6.901e-01
-   SO4-2           6.901e-01   1.284e-03    -0.161    -2.892    -2.730     28.65
-   HSO4-           4.512e-09   4.934e-09    -8.346    -8.307     0.039     42.46
+   SO4-2           6.901e-01   1.284e-03    -0.161    -2.892    -2.730     30.86
+   HSO4-           4.605e-09   5.036e-09    -8.337    -8.298     0.039     42.46
 
 ------------------------------Saturation indices-------------------------------
 
diff --git a/ex18.out b/ex18.out
index e92ed683..8c1a47c5 100644
--- a/ex18.out
+++ b/ex18.out
@@ -13,6 +13,7 @@ Reading data base.
 	EXCHANGE_SPECIES
 	SURFACE_MASTER_SPECIES
 	SURFACE_SPECIES
+	CALCULATE_VALUES
 	RATES
 	END
 ------------------------------------
@@ -117,12 +118,12 @@ Initial solution 1.	Recharge number 3
 
                                        pH  =   7.550    
                                        pe  =   0.000    
-      Specific Conductance (µS/cm,  10°C)  = 271
+      Specific Conductance (µS/cm,  10°C)  = 277
                           Density (g/cm³)  =   0.99999
                                Volume (L)  =   1.00035
-                        Viscosity (mPa s)  =   1.31276
+                        Viscosity (mPa s)  =   1.31356
                         Activity of water  =   1.000
-                 Ionic strength (mol/kgw)  =   6.543e-03
+                 Ionic strength (mol/kgw)  =   6.542e-03
                        Mass of water (kg)  =   1.000e+00
                  Total alkalinity (eq/kg)  =   4.016e-03
                        Total CO2 (mol/kg)  =   4.300e-03
@@ -142,16 +143,17 @@ Initial solution 1.	Recharge number 3
    H+              3.038e-08   2.818e-08    -7.517    -7.550    -0.033      0.00
    H2O             5.551e+01   9.999e-01     1.744    -0.000     0.000     18.02
 C(4)          4.300e-03
-   HCO3-           3.929e-03   3.622e-03    -2.406    -2.441    -0.035     22.87
+   HCO3-           3.929e-03   3.622e-03    -2.406    -2.441    -0.035     22.89
    CO2             2.971e-04   2.974e-04    -3.527    -3.527     0.000     33.66
    MgHCO3+         3.094e-05   2.845e-05    -4.510    -4.546    -0.036      4.93
    CaHCO3+         3.027e-05   2.794e-05    -4.519    -4.554    -0.035      8.96
-   CO3-2           5.766e-06   4.167e-06    -5.239    -5.380    -0.141     -6.29
+   CO3-2           5.765e-06   4.167e-06    -5.239    -5.380    -0.141     -6.10
    CaCO3           4.730e-06   4.737e-06    -5.325    -5.324     0.001    -14.66
    MgCO3           2.204e-06   2.208e-06    -5.657    -5.656     0.001    -17.07
    FeHCO3+         2.086e-07   1.919e-07    -6.681    -6.717    -0.036     (0)  
    FeCO3           5.288e-08   5.296e-08    -7.277    -7.276     0.001     (0)  
-   NaHCO3          2.455e-08   2.463e-08    -7.610    -7.608     0.002     28.00
+   NaHCO3          3.675e-08   3.686e-08    -7.435    -7.433     0.001     31.86
+   KHCO3           2.291e-08   2.291e-08    -7.640    -7.640     0.000     40.92
    (CO2)2          9.408e-10   9.423e-10    -9.026    -9.026     0.001     67.31
 Ca            1.200e-03
    Ca+2            1.152e-03   8.324e-04    -2.938    -3.080    -0.141    -18.31
@@ -168,42 +170,43 @@ Fe(2)         1.000e-06
    Fe+2            7.297e-07   5.298e-07    -6.137    -6.276    -0.139    -23.20
    FeHCO3+         2.086e-07   1.919e-07    -6.681    -6.717    -0.036     (0)  
    FeCO3           5.288e-08   5.296e-08    -7.277    -7.276     0.001     (0)  
-   FeSO4           6.846e-09   6.856e-09    -8.165    -8.164     0.001     39.09
+   FeSO4           6.844e-09   6.855e-09    -8.165    -8.164     0.001     39.09
    FeOH+           1.965e-09   1.811e-09    -8.707    -8.742    -0.036     (0)  
    FeCl+           1.461e-11   1.344e-11   -10.835   -10.872    -0.036     (0)  
    Fe(OH)2         1.369e-13   1.371e-13   -12.864   -12.863     0.001     (0)  
-   FeHSO4+         1.358e-15   1.249e-15   -14.867   -14.903    -0.036     (0)  
+   FeHSO4+         1.357e-15   1.249e-15   -14.867   -14.904    -0.036     (0)  
    Fe(OH)3-        1.678e-16   1.546e-16   -15.775   -15.811    -0.036     (0)  
 H(0)          1.316e-18
    H2              6.579e-19   6.588e-19   -18.182   -18.181     0.001     28.63
 K             2.000e-05
-   K+              1.999e-05   1.837e-05    -4.699    -4.736    -0.037      8.43
-   KSO4-           9.288e-09   8.467e-09    -8.032    -8.072    -0.040     19.30
+   K+              1.995e-05   1.833e-05    -4.700    -4.737    -0.037      8.43
+   KSO4-           2.828e-08   2.615e-08    -7.548    -7.582    -0.034     12.38
+   KHCO3           2.291e-08   2.291e-08    -7.640    -7.640     0.000     40.92
 Mg            1.010e-03
    Mg+2            9.648e-04   7.000e-04    -3.016    -3.155    -0.139    -21.10
    MgHCO3+         3.094e-05   2.845e-05    -4.510    -4.546    -0.036      4.93
-   MgSO4           1.203e-05   1.206e-05    -4.920    -4.918     0.001     -4.13
+   MgSO4           1.203e-05   1.206e-05    -4.920    -4.919     0.001    -14.55
    MgCO3           2.204e-06   2.208e-06    -5.657    -5.656     0.001    -17.07
    MgOH+           2.321e-08   2.144e-08    -7.634    -7.669    -0.034     (0)  
-   Mg(SO4)2-2      7.112e-09   5.204e-09    -8.148    -8.284    -0.136     35.28
+   Mg(SO4)2-2      7.109e-09   5.202e-09    -8.148    -8.284    -0.136      1.52
 Na            2.000e-05
-   Na+             1.996e-05   1.838e-05    -4.700    -4.736    -0.036     -2.42
-   NaHCO3          2.455e-08   2.463e-08    -7.610    -7.608     0.002     28.00
-   NaSO4-          1.104e-08   1.006e-08    -7.957    -7.997    -0.040     13.45
-   NaOH            1.899e-22   1.902e-22   -21.722   -21.721     0.001     (0)  
+   Na+             1.994e-05   1.836e-05    -4.700    -4.736    -0.036     -2.42
+   NaHCO3          3.675e-08   3.686e-08    -7.435    -7.433     0.001     31.86
+   NaSO4-          2.687e-08   2.478e-08    -7.571    -7.606    -0.035    -19.98
+   NaOH            1.896e-22   1.899e-22   -21.722   -21.721     0.001     (0)  
 O(0)          0.000e+00
    O2              0.000e+00   0.000e+00   -61.151   -61.151     0.001     28.94
 S(6)          1.600e-04
-   SO4-2           1.352e-04   9.734e-05    -3.869    -4.012    -0.143     11.93
+   SO4-2           1.351e-04   9.732e-05    -3.869    -4.012    -0.143     14.48
    CaSO4           1.277e-05   1.279e-05    -4.894    -4.893     0.001      6.78
-   MgSO4           1.203e-05   1.206e-05    -4.920    -4.918     0.001     -4.13
-   NaSO4-          1.104e-08   1.006e-08    -7.957    -7.997    -0.040     13.45
-   KSO4-           9.288e-09   8.467e-09    -8.032    -8.072    -0.040     19.30
-   Mg(SO4)2-2      7.112e-09   5.204e-09    -8.148    -8.284    -0.136     35.28
-   FeSO4           6.846e-09   6.856e-09    -8.165    -8.164     0.001     39.09
-   HSO4-           2.132e-10   1.961e-10    -9.671    -9.708    -0.036     38.92
+   MgSO4           1.203e-05   1.206e-05    -4.920    -4.919     0.001    -14.55
+   KSO4-           2.828e-08   2.615e-08    -7.548    -7.582    -0.034     12.38
+   NaSO4-          2.687e-08   2.478e-08    -7.571    -7.606    -0.035    -19.98
+   Mg(SO4)2-2      7.109e-09   5.202e-09    -8.148    -8.284    -0.136      1.52
+   FeSO4           6.844e-09   6.855e-09    -8.165    -8.164     0.001     39.09
+   HSO4-           2.131e-10   1.960e-10    -9.671    -9.708    -0.036     38.92
    CaHSO4+         2.133e-12   1.962e-12   -11.671   -11.707    -0.036     (0)  
-   FeHSO4+         1.358e-15   1.249e-15   -14.867   -14.903    -0.036     (0)  
+   FeHSO4+         1.357e-15   1.249e-15   -14.867   -14.904    -0.036     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
@@ -211,7 +214,7 @@ S(6)          1.600e-04
 
   Anhydrite        -2.97     -7.09   -4.12  CaSO4
   Aragonite        -0.20     -8.46   -8.25  CaCO3
-  Arcanite        -11.37    -13.48   -2.11  K2SO4
+  Arcanite        -11.37    -13.49   -2.11  K2SO4
   Calcite          -0.06     -8.46   -8.40  CaCO3
   CH2O            -33.73    -33.73    0.00  CH2O
   CO2(g)           -2.26     -3.53   -1.27  CO2
@@ -228,7 +231,7 @@ S(6)          1.600e-04
   O2(g)           -58.39    -61.15   -2.76  O2
   Siderite         -0.86    -11.66  -10.79  FeCO3
   Sylvite          -9.47     -9.47    0.00  KCl
-  Thenardite      -13.25    -13.48   -0.23  Na2SO4
+  Thenardite      -13.26    -13.48   -0.23  Na2SO4
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -253,18 +256,18 @@ Initial solution 2.	Mysse
 
                                        pH  =   6.610    
                                        pe  =   0.000    
-      Specific Conductance (µS/cm,  63°C)  = 9924
-                          Density (g/cm³)  =   0.98525
-                               Volume (L)  =   1.01937
-                        Viscosity (mPa s)  =   0.45381
+      Specific Conductance (µS/cm,  63°C)  = 10510
+                          Density (g/cm³)  =   0.98523
+                               Volume (L)  =   1.01939
+                        Viscosity (mPa s)  =   0.45611
                         Activity of water  =   0.999
-                 Ionic strength (mol/kgw)  =   7.390e-02
+                 Ionic strength (mol/kgw)  =   7.104e-02
                        Mass of water (kg)  =   1.000e+00
                  Total alkalinity (eq/kg)  =   5.286e-03
                        Total CO2 (mol/kg)  =   6.870e-03
                          Temperature (°C)  =  63.00
                   Electrical balance (eq)  =   3.215e-03
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   3.14
+ Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   3.23
                                Iterations  =   8 (16 overall)
                                   Total H  = 1.110179e+02
                                   Total O  = 5.560451e+01
@@ -273,118 +276,120 @@ Initial solution 2.	Mysse
 
 	Redox couple             pe  Eh (volts)
 
-	S(-2)/S(6)          -3.6464     -0.2432
+	S(-2)/S(6)          -3.6540     -0.2437
 
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
    Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
-   OH-             5.980e-07   4.607e-07    -6.223    -6.337    -0.113     -3.62
-   H+              2.965e-07   2.455e-07    -6.528    -6.610    -0.082      0.00
+   OH-             5.957e-07   4.608e-07    -6.225    -6.337    -0.112     -3.63
+   H+              2.959e-07   2.455e-07    -6.529    -6.610    -0.081      0.00
    H2O             5.551e+01   9.985e-01     1.744    -0.001     0.000     18.35
 C(4)          6.870e-03
-   HCO3-           4.610e-03   3.661e-03    -2.336    -2.436    -0.100     26.07
-   CO2             1.753e-03   1.773e-03    -2.756    -2.751     0.005     36.36
-   CaHCO3+         2.375e-04   1.901e-04    -3.624    -3.721    -0.097     10.66
-   NaHCO3          1.921e-04   1.997e-04    -3.717    -3.700     0.017     28.00
-   MgHCO3+         5.656e-05   4.396e-05    -4.247    -4.357    -0.109      6.11
-   CaCO3           1.588e-05   1.616e-05    -4.799    -4.792     0.007    -14.51
-   CO3-2           2.732e-06   1.086e-06    -5.563    -5.964    -0.401     -2.45
-   MgCO3           1.396e-06   1.420e-06    -5.855    -5.848     0.007    -17.09
-   (CO2)2          1.558e-07   1.585e-07    -6.807    -6.800     0.007     72.72
-   FeHCO3+         1.149e-08   9.014e-09    -7.940    -8.045    -0.105     (0)  
-   FeCO3           6.308e-10   6.417e-10    -9.200    -9.193     0.007     (0)  
+   HCO3-           4.595e-03   3.660e-03    -2.338    -2.436    -0.099     25.86
+   CO2             1.753e-03   1.772e-03    -2.756    -2.751     0.005     36.36
+   CaHCO3+         2.484e-04   1.994e-04    -3.605    -3.700    -0.095     10.66
+   NaHCO3          1.852e-04   1.914e-04    -3.732    -3.718     0.014     31.20
+   MgHCO3+         6.121e-05   4.775e-05    -4.213    -4.321    -0.108      6.10
+   CaCO3           1.668e-05   1.695e-05    -4.778    -4.771     0.007    -14.51
+   KHCO3           5.118e-06   5.126e-06    -5.291    -5.290     0.001     41.50
+   CO3-2           2.699e-06   1.086e-06    -5.569    -5.964    -0.395     -2.58
+   MgCO3           1.518e-06   1.543e-06    -5.819    -5.812     0.007    -17.09
+   (CO2)2          1.559e-07   1.584e-07    -6.807    -6.800     0.007     72.72
+   FeHCO3+         1.158e-08   9.117e-09    -7.936    -8.040    -0.104     (0)  
+   FeCO3           6.385e-10   6.490e-10    -9.195    -9.188     0.007     (0)  
 Ca            1.128e-02
-   Ca+2            7.562e-03   3.022e-03    -2.121    -2.520    -0.398    -17.56
-   CaSO4           3.465e-03   3.524e-03    -2.460    -2.453     0.007      8.42
-   CaHCO3+         2.375e-04   1.901e-04    -3.624    -3.721    -0.097     10.66
-   CaCO3           1.588e-05   1.616e-05    -4.799    -4.792     0.007    -14.51
-   CaHSO4+         1.436e-08   1.127e-08    -7.843    -7.948    -0.105     (0)  
-   CaOH+           2.600e-09   2.040e-09    -8.585    -8.690    -0.105     (0)  
+   Ca+2            7.843e-03   3.171e-03    -2.106    -2.499    -0.393    -17.58
+   CaSO4           3.172e-03   3.224e-03    -2.499    -2.492     0.007      8.42
+   CaHCO3+         2.484e-04   1.994e-04    -3.605    -3.700    -0.095     10.66
+   CaCO3           1.668e-05   1.695e-05    -4.778    -4.771     0.007    -14.51
+   CaHSO4+         1.310e-08   1.031e-08    -7.883    -7.987    -0.104     (0)  
+   CaOH+           2.719e-09   2.141e-09    -8.566    -8.669    -0.104     (0)  
 Cl            1.785e-02
-   Cl-             1.785e-02   1.382e-02    -1.748    -1.859    -0.111     18.29
-   HCl             8.590e-10   9.235e-10    -9.066    -9.035     0.031     (0)  
-   FeCl+           5.987e-10   4.698e-10    -9.223    -9.328    -0.105     (0)  
+   Cl-             1.785e-02   1.388e-02    -1.748    -1.858    -0.109     18.29
+   HCl             8.646e-10   9.269e-10    -9.063    -9.033     0.030     (0)  
+   FeCl+           6.060e-10   4.771e-10    -9.218    -9.321    -0.104     (0)  
 Fe(2)         4.000e-07
-   Fe(HS)2         2.817e-07   2.865e-07    -6.550    -6.543     0.007     (0)  
-   Fe+2            5.993e-08   2.462e-08    -7.222    -7.609    -0.386    -19.94
-   FeSO4           4.060e-08   4.130e-08    -7.391    -7.384     0.007     -6.81
-   FeHCO3+         1.149e-08   9.014e-09    -7.940    -8.045    -0.105     (0)  
-   Fe(HS)3-        4.544e-09   3.566e-09    -8.343    -8.448    -0.105     (0)  
-   FeCO3           6.308e-10   6.417e-10    -9.200    -9.193     0.007     (0)  
-   FeCl+           5.987e-10   4.698e-10    -9.223    -9.328    -0.105     (0)  
-   FeOH+           4.978e-10   3.930e-10    -9.303    -9.406    -0.103     (0)  
-   Fe(OH)2         2.509e-13   2.552e-13   -12.601   -12.593     0.007     (0)  
-   FeHSO4+         1.170e-13   9.183e-14   -12.932   -13.037    -0.105     (0)  
-   Fe(OH)3-        6.802e-17   5.370e-17   -16.167   -16.270    -0.103     (0)  
-H(0)          1.177e-09
-   H2              5.885e-10   5.986e-10    -9.230    -9.223     0.007     28.58
+   Fe(HS)2         2.863e-07   2.910e-07    -6.543    -6.536     0.007     (0)  
+   Fe+2            5.995e-08   2.491e-08    -7.222    -7.604    -0.381    -19.95
+   FeSO4           3.584e-08   3.643e-08    -7.446    -7.439     0.007     -6.81
+   FeHCO3+         1.158e-08   9.117e-09    -7.936    -8.040    -0.104     (0)  
+   Fe(HS)3-        4.609e-09   3.628e-09    -8.336    -8.440    -0.104     (0)  
+   FeCO3           6.385e-10   6.490e-10    -9.195    -9.188     0.007     (0)  
+   FeCl+           6.060e-10   4.771e-10    -9.218    -9.321    -0.104     (0)  
+   FeOH+           5.020e-10   3.976e-10    -9.299    -9.401    -0.101     (0)  
+   Fe(OH)2         2.540e-13   2.582e-13   -12.595   -12.588     0.007     (0)  
+   FeHSO4+         1.029e-13   8.100e-14   -12.988   -13.092    -0.104     (0)  
+   Fe(OH)3-        6.860e-17   5.434e-17   -16.164   -16.265    -0.101     (0)  
+H(0)          1.219e-09
+   H2              6.097e-10   6.198e-10    -9.215    -9.208     0.007     28.58
 K             2.540e-03
-   K+              2.503e-03   1.934e-03    -2.601    -2.714    -0.112     10.02
-   KSO4-           3.662e-05   2.600e-05    -4.436    -4.585    -0.149     24.41
+   K+              2.340e-03   1.814e-03    -2.631    -2.741    -0.111     10.01
+   KSO4-           1.954e-04   1.605e-04    -3.709    -3.794    -0.085     15.45
+   KHCO3           5.118e-06   5.126e-06    -5.291    -5.290     0.001     41.50
 Mg            4.540e-03
-   MgSO4           2.578e-03   2.668e-03    -2.589    -2.574     0.015      2.94
-   Mg+2            1.847e-03   7.643e-04    -2.733    -3.117    -0.383    -22.47
-   MgHCO3+         5.656e-05   4.396e-05    -4.247    -4.357    -0.109      6.11
-   Mg(SO4)2-2      5.602e-05   2.438e-05    -4.252    -4.613    -0.361     50.17
-   MgCO3           1.396e-06   1.420e-06    -5.855    -5.848     0.007    -17.09
-   MgOH+           2.939e-07   2.368e-07    -6.532    -6.626    -0.094     (0)  
+   MgSO4           2.446e-03   2.527e-03    -2.612    -2.597     0.014     -0.04
+   Mg+2            1.986e-03   8.303e-04    -2.702    -3.081    -0.379    -22.49
+   MgHCO3+         6.121e-05   4.775e-05    -4.213    -4.321    -0.108      6.10
+   Mg(SO4)2-2      4.582e-05   2.013e-05    -4.339    -4.696    -0.357     26.89
+   MgCO3           1.518e-06   1.543e-06    -5.819    -5.812     0.007    -17.09
+   MgOH+           3.185e-07   2.573e-07    -6.497    -6.590    -0.093     (0)  
 Na            3.189e-02
-   Na+             3.123e-02   2.464e-02    -1.505    -1.608    -0.103      0.10
-   NaSO4-          4.703e-04   3.335e-04    -3.328    -3.477    -0.149     16.08
-   NaHCO3          1.921e-04   1.997e-04    -3.717    -3.700     0.017     28.00
-   NaOH            1.116e-18   1.135e-18   -17.952   -17.945     0.007     (0)  
+   Na+             2.911e-02   2.304e-02    -1.536    -1.638    -0.102      0.09
+   NaSO4-          2.598e-03   2.072e-03    -2.585    -2.684    -0.098     -3.67
+   NaHCO3          1.852e-04   1.914e-04    -3.732    -3.718     0.014     31.20
+   NaOH            1.044e-18   1.062e-18   -17.981   -17.974     0.007     (0)  
 O(0)          0.000e+00
-   O2              0.000e+00   0.000e+00   -63.066   -63.058     0.007     32.51
+   O2              0.000e+00   0.000e+00   -63.096   -63.089     0.007     32.51
 S(-2)         2.600e-04
-   HS-             1.483e-04   1.143e-04    -3.829    -3.942    -0.113     21.39
-   H2S             1.111e-04   1.130e-04    -3.954    -3.947     0.007     42.59
-   Fe(HS)2         2.817e-07   2.865e-07    -6.550    -6.543     0.007     (0)  
-   Fe(HS)3-        4.544e-09   3.566e-09    -8.343    -8.448    -0.105     (0)  
-   S-2             1.456e-09   5.657e-10    -8.837    -9.247    -0.411     (0)  
-   (H2S)2          1.345e-09   1.368e-09    -8.871    -8.864     0.007     27.88
+   HS-             1.480e-04   1.145e-04    -3.830    -3.941    -0.112     21.38
+   H2S             1.114e-04   1.132e-04    -3.953    -3.946     0.007     42.59
+   Fe(HS)2         2.863e-07   2.910e-07    -6.543    -6.536     0.007     (0)  
+   Fe(HS)3-        4.609e-09   3.628e-09    -8.336    -8.440    -0.104     (0)  
+   S-2             1.440e-09   5.667e-10    -8.842    -9.247    -0.405     (0)  
+   (H2S)2          1.351e-09   1.373e-09    -8.869    -8.862     0.007     27.88
 S(6)          1.986e-02
-   SO4-2           1.320e-02   5.093e-03    -1.880    -2.293    -0.414     16.79
-   CaSO4           3.465e-03   3.524e-03    -2.460    -2.453     0.007      8.42
-   MgSO4           2.578e-03   2.668e-03    -2.589    -2.574     0.015      2.94
-   NaSO4-          4.703e-04   3.335e-04    -3.328    -3.477    -0.149     16.08
-   Mg(SO4)2-2      5.602e-05   2.438e-05    -4.252    -4.613    -0.361     50.17
-   KSO4-           3.662e-05   2.600e-05    -4.436    -4.585    -0.149     24.41
-   HSO4-           3.953e-07   3.102e-07    -6.403    -6.508    -0.105     41.70
-   FeSO4           4.060e-08   4.130e-08    -7.391    -7.384     0.007     -6.81
-   CaHSO4+         1.436e-08   1.127e-08    -7.843    -7.948    -0.105     (0)  
-   FeHSO4+         1.170e-13   9.183e-14   -12.932   -13.037    -0.105     (0)  
+   SO4-2           1.136e-02   4.441e-03    -1.945    -2.353    -0.408     23.91
+   CaSO4           3.172e-03   3.224e-03    -2.499    -2.492     0.007      8.42
+   NaSO4-          2.598e-03   2.072e-03    -2.585    -2.684    -0.098     -3.67
+   MgSO4           2.446e-03   2.527e-03    -2.612    -2.597     0.014     -0.04
+   KSO4-           1.954e-04   1.605e-04    -3.709    -3.794    -0.085     15.45
+   Mg(SO4)2-2      4.582e-05   2.013e-05    -4.339    -4.696    -0.357     26.89
+   HSO4-           3.436e-07   2.705e-07    -6.464    -6.568    -0.104     41.70
+   FeSO4           3.584e-08   3.643e-08    -7.446    -7.439     0.007     -6.81
+   CaHSO4+         1.310e-08   1.031e-08    -7.883    -7.987    -0.104     (0)  
+   FeHSO4+         1.029e-13   8.100e-14   -12.988   -13.092    -0.104     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(336 K,   1 atm)
 
-  Anhydrite        -0.07     -4.81   -4.75  CaSO4
-  Aragonite         0.19     -8.48   -8.67  CaCO3
-  Arcanite         -6.17     -7.72   -1.55  K2SO4
-  Calcite           0.44     -8.48   -8.92  CaCO3
-  CH2O            -14.60    -14.60    0.00  CH2O
+  Anhydrite        -0.11     -4.85   -4.75  CaSO4
+  Aragonite         0.21     -8.46   -8.67  CaCO3
+  Arcanite         -6.28     -7.84   -1.55  K2SO4
+  Calcite           0.46     -8.46   -8.92  CaCO3
+  CH2O            -14.57    -14.57    0.00  CH2O
   CO2(g)           -0.95     -2.75   -1.80  CO2
-  Dolomite          0.49    -17.56  -18.06  CaMg(CO3)2
-  Epsomite         -3.91     -5.41   -1.50  MgSO4:7H2O
-  FeS(ppt)         -1.03     -4.94   -3.92  FeS
-  Gypsum           -0.15     -4.81   -4.66  CaSO4:2H2O
-  H2(g)            -6.08     -9.22   -3.14  H2
+  Dolomite          0.55    -17.51  -18.06  CaMg(CO3)2
+  Epsomite         -3.94     -5.44   -1.50  MgSO4:7H2O
+  FeS(ppt)         -1.02     -4.93   -3.92  FeS
+  Gypsum           -0.19     -4.85   -4.66  CaSO4:2H2O
+  H2(g)            -6.07     -9.21   -3.14  H2
   H2O(g)           -0.65     -0.00    0.65  H2O
   H2S(g)           -2.63    -10.55   -7.92  H2S
-  Halite           -5.06     -3.47    1.60  NaCl
-  Hexahydrite      -3.90     -5.41   -1.51  MgSO4:6H2O
-  Kieserite        -4.09     -5.41   -1.32  MgSO4:H2O
-  Mackinawite      -0.29     -4.94   -4.65  FeS
-  Melanterite      -8.05     -9.91   -1.85  FeSO4:7H2O
-  Mirabilite       -5.46     -5.52   -0.06  Na2SO4:10H2O
-  O2(g)           -59.99    -63.06   -3.07  O2
-  Pyrite            7.98     -9.57  -17.54  FeS2
-  Siderite         -2.48    -13.57  -11.10  FeCO3
-  Sulfur           -2.11      1.98    4.09  S
-  Sylvite          -4.57     -4.57    0.00  KCl
-  Thenardite       -5.02     -5.51   -0.49  Na2SO4
+  Halite           -5.09     -3.50    1.60  NaCl
+  Hexahydrite      -3.92     -5.44   -1.51  MgSO4:6H2O
+  Kieserite        -4.11     -5.43   -1.32  MgSO4:H2O
+  Mackinawite      -0.29     -4.93   -4.65  FeS
+  Melanterite      -8.11     -9.96   -1.85  FeSO4:7H2O
+  Mirabilite       -5.58     -5.63   -0.06  Na2SO4:10H2O
+  O2(g)           -60.02    -63.09   -3.07  O2
+  Pyrite            7.97     -9.57  -17.54  FeS2
+  Siderite         -2.47    -13.57  -11.10  FeCO3
+  Sulfur           -2.13      1.97    4.09  S
+  Sylvite          -4.60     -4.60    0.00  KCl
+  Thenardite       -5.14     -5.63   -0.49  Na2SO4
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -430,7 +435,7 @@ Solution 2: Mysse
              Cl      1.785e-02  +   0.000e+00  =   1.785e-02
           Fe(2)      4.000e-07  +   0.000e+00  =   4.000e-07
           Fe(3)      0.000e+00  +   0.000e+00  =   0.000e+00
-           H(0)      1.177e-09  +   0.000e+00  =   1.177e-09
+           H(0)      1.219e-09  +   0.000e+00  =   1.219e-09
               K      2.540e-03  +   0.000e+00  =   2.540e-03
              Mg      4.540e-03  +   0.000e+00  =   4.540e-03
              Na      3.189e-02  +  -1.229e-03  =   3.066e-02
@@ -446,8 +451,8 @@ Solution 2: Mysse
 Isotopic composition of phases:
    13C Dolomite              3  +           0  =           3
     13C Calcite           -1.5  +           0  =        -1.5
-  34S Anhydrite           13.5  +   -0.715702  =     12.7843
-       13C CH2O            -25  +     3.93546  =    -21.0645
+  34S Anhydrite           13.5  +   -0.715402  =     12.7846
+       13C CH2O            -25  +     3.93324  =    -21.0668
      34S Pyrite            -22  +           2  =         -20
 
 Solution fractions:                   Minimum        Maximum
@@ -455,24 +460,24 @@ Solution fractions:                   Minimum        Maximum
    Solution   2      1.000e+00      1.000e+00      1.000e+00
 
 Phase mole transfers:                 Minimum        Maximum   Formula             (Approximate SI in solution 1, 2 at 336 K,   1 atm)
-       Dolomite      1.120e-02      1.022e-02      1.194e-02   CaMg(CO3)2                 (  1.06,  0.49)
-        Calcite     -2.404e-02     -2.597e-02     -2.113e-02   CaCO3                      (  0.46,  0.44)
-      Anhydrite      2.293e-02      2.037e-02      2.378e-02   CaSO4                      ( -2.35, -0.07)
+       Dolomite      1.120e-02      1.022e-02      1.194e-02   CaMg(CO3)2                 (  1.06,  0.55)
+        Calcite     -2.404e-02     -2.597e-02     -2.113e-02   CaCO3                      (  0.46,  0.46)
+      Anhydrite      2.293e-02      2.037e-02      2.378e-02   CaSO4                      ( -2.35, -0.11)
            CH2O      4.222e-03      2.482e-03      5.808e-03   CH2O                       (      ,      )
-       Goethite      9.867e-04      5.146e-04      1.418e-03   FeOOH                      (      ,      )
-         Pyrite     -9.873e-04     -1.417e-03     -5.163e-04   FeS2                       (      ,      )
-           MgX2     -7.665e-03     -8.591e-03     -6.972e-03   MgX2                       (      ,      )
+       Goethite      9.866e-04      5.145e-04      1.418e-03   FeOOH                      (      ,      )
+         Pyrite     -9.872e-04     -1.417e-03     -5.162e-04   FeS2                       (      ,      )
+           MgX2     -7.666e-03     -8.591e-03     -6.972e-03   MgX2                       (      ,      )
             NaX      1.533e-02      1.394e-02      1.718e-02   NaX                        (      ,      )
-         Halite      1.531e-02      1.429e-02      1.633e-02   NaCl                       (-11.07, -5.06)
-        Sylvite      2.520e-03      2.392e-03      2.648e-03   KCl                        ( -9.47, -4.57)
+         Halite      1.531e-02      1.429e-02      1.633e-02   NaCl                       (-11.07, -5.09)
+        Sylvite      2.520e-03      2.392e-03      2.648e-03   KCl                        ( -9.47, -4.60)
 
 Redox mole transfers:    
-          Fe(3)      9.867e-04
-           H(0)     -1.177e-09
-          S(-2)     -2.235e-03
+          Fe(3)      9.866e-04
+           H(0)     -1.219e-09
+          S(-2)     -2.234e-03
 
-Sum of residuals (epsilons in documentation):         2.313e+00
-Sum of delta/uncertainty limit:                       4.445e+00
+Sum of residuals (epsilons in documentation):         2.312e+00
+Sum of delta/uncertainty limit:                       4.444e+00
 Maximum fractional error in element concentration:    5.000e-02
 
 Model contains minimum number of phases.
@@ -509,12 +514,12 @@ Solution 2: Mysse
              pH      6.610e+00  +   0.000e+00  =   6.610e+00
      Alkalinity      5.286e-03  +   0.000e+00  =   5.286e-03
           C(-4)      0.000e+00  +   0.000e+00  =   0.000e+00
-           C(4)      6.870e-03  +  -3.426e-04  =   6.527e-03
+           C(4)      6.870e-03  +  -3.424e-04  =   6.528e-03
              Ca      1.128e-02  +   0.000e+00  =   1.128e-02
              Cl      1.785e-02  +   0.000e+00  =   1.785e-02
           Fe(2)      4.000e-07  +   0.000e+00  =   4.000e-07
           Fe(3)      0.000e+00  +   0.000e+00  =   0.000e+00
-           H(0)      1.177e-09  +   0.000e+00  =   1.177e-09
+           H(0)      1.219e-09  +   0.000e+00  =   1.219e-09
               K      2.540e-03  +   0.000e+00  =   2.540e-03
              Mg      4.540e-03  +   0.000e+00  =   4.540e-03
              Na      3.189e-02  +  -1.229e-03  =   3.066e-02
@@ -530,7 +535,7 @@ Solution 2: Mysse
 Isotopic composition of phases:
    13C Dolomite              3  +           2  =           5
     13C Calcite           -1.5  +          -1  =        -2.5
-  34S Anhydrite           13.5  +   -0.146069  =     13.3539
+  34S Anhydrite           13.5  +   -0.146098  =     13.3539
        13C CH2O            -25  +           5  =         -20
      34S Pyrite            -22  +           2  =         -20
 
@@ -539,23 +544,23 @@ Solution fractions:                   Minimum        Maximum
    Solution   2      1.000e+00      1.000e+00      1.000e+00
 
 Phase mole transfers:                 Minimum        Maximum   Formula             (Approximate SI in solution 1, 2 at 336 K,   1 atm)
-       Dolomite      5.446e-03      4.995e-03      5.842e-03   CaMg(CO3)2                 (  1.06,  0.49)
-        Calcite     -1.215e-02     -1.337e-02     -1.066e-02   CaCO3                      (  0.46,  0.44)
-      Anhydrite      2.254e-02      2.037e-02      2.298e-02   CaSO4                      ( -2.35, -0.07)
-           CH2O      3.488e-03      2.482e-03      4.301e-03   CH2O                       (      ,      )
-       Goethite      7.909e-04      5.146e-04      1.016e-03   FeOOH                      (      ,      )
-         Pyrite     -7.915e-04     -1.015e-03     -5.163e-04   FeS2                       (      ,      )
-   Ca.75Mg.25X2     -7.665e-03     -8.591e-03     -6.972e-03   Ca.75Mg.25X2               (      ,      )
+       Dolomite      5.446e-03      4.995e-03      5.842e-03   CaMg(CO3)2                 (  1.06,  0.55)
+        Calcite     -1.215e-02     -1.337e-02     -1.066e-02   CaCO3                      (  0.46,  0.46)
+      Anhydrite      2.254e-02      2.037e-02      2.298e-02   CaSO4                      ( -2.35, -0.11)
+           CH2O      3.488e-03      2.482e-03      4.302e-03   CH2O                       (      ,      )
+       Goethite      7.909e-04      5.145e-04      1.016e-03   FeOOH                      (      ,      )
+         Pyrite     -7.915e-04     -1.015e-03     -5.162e-04   FeS2                       (      ,      )
+   Ca.75Mg.25X2     -7.666e-03     -8.591e-03     -6.972e-03   Ca.75Mg.25X2               (      ,      )
             NaX      1.533e-02      1.394e-02      1.718e-02   NaX                        (      ,      )
-         Halite      1.531e-02      1.429e-02      1.633e-02   NaCl                       (-11.07, -5.06)
-        Sylvite      2.520e-03      2.392e-03      2.648e-03   KCl                        ( -9.47, -4.57)
+         Halite      1.531e-02      1.429e-02      1.633e-02   NaCl                       (-11.07, -5.09)
+        Sylvite      2.520e-03      2.392e-03      2.648e-03   KCl                        ( -9.47, -4.60)
 
 Redox mole transfers:    
           Fe(3)      7.909e-04
-           H(0)     -1.177e-09
+           H(0)     -1.219e-09
           S(-2)     -1.843e-03
 
-Sum of residuals (epsilons in documentation):         3.321e+00
+Sum of residuals (epsilons in documentation):         3.320e+00
 Sum of delta/uncertainty limit:                       7.370e+00
 Maximum fractional error in element concentration:    5.000e-02
 
diff --git a/ex19.out b/ex19.out
index 32b57c60..5fd0dfb7 100644
--- a/ex19.out
+++ b/ex19.out
@@ -13,6 +13,7 @@ Reading data base.
 	EXCHANGE_SPECIES
 	SURFACE_MASTER_SPECIES
 	SURFACE_SPECIES
+	CALCULATE_VALUES
 	RATES
 	END
 ------------------------------------
diff --git a/ex19b.out b/ex19b.out
index effb8a87..6549cfff 100644
--- a/ex19b.out
+++ b/ex19b.out
@@ -13,6 +13,7 @@ Reading data base.
 	EXCHANGE_SPECIES
 	SURFACE_MASTER_SPECIES
 	SURFACE_SPECIES
+	CALCULATE_VALUES
 	RATES
 	END
 ------------------------------------
diff --git a/ex2.out b/ex2.out
index ef3ccc3c..60e613ad 100644
--- a/ex2.out
+++ b/ex2.out
@@ -13,6 +13,7 @@ Reading data base.
 	EXCHANGE_SPECIES
 	SURFACE_MASTER_SPECIES
 	SURFACE_SPECIES
+	CALCULATE_VALUES
 	RATES
 	END
 ------------------------------------
@@ -136,10 +137,10 @@ Gypsum            0.00    -4.58     -4.58    1.000e+00   1.985e+00   9.855e-01
 
                                        pH  =   7.066      Charge balance
                                        pe  =  10.745      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  25°C)  = 2269
-                          Density (g/cm³)  =   0.99907
-                               Volume (L)  =   0.96736
-                        Viscosity (mPa s)  =   0.89989
+      Specific Conductance (µS/cm,  25°C)  = 2485
+                          Density (g/cm³)  =   0.99901
+                               Volume (L)  =   0.96742
+                        Viscosity (mPa s)  =   0.89855
                         Activity of water  =   1.000
                  Ionic strength (mol/kgw)  =   4.174e-02
                        Mass of water (kg)  =   9.645e-01
@@ -164,17 +165,17 @@ Ca            1.505e-02
    CaSO4           4.611e-03   4.656e-03    -2.336    -2.332     0.004      7.50
    CaOH+           1.200e-08   9.980e-09    -7.921    -8.001    -0.080     (0)  
    CaHSO4+         3.161e-09   2.629e-09    -8.500    -8.580    -0.080     (0)  
-H(0)          3.354e-39
-   H2              1.677e-39   1.693e-39   -38.776   -38.771     0.004     28.61
-O(0)          2.879e-15
-   O2              1.439e-15   1.453e-15   -14.842   -14.838     0.004     30.40
+H(0)          3.347e-39
+   H2              1.674e-39   1.690e-39   -38.776   -38.772     0.004     28.61
+O(0)          2.889e-15
+   O2              1.445e-15   1.458e-15   -14.840   -14.836     0.004     30.40
 S(-2)         0.000e+00
-   HS-             0.000e+00   0.000e+00  -118.112  -118.196    -0.084     20.77
-   H2S             0.000e+00   0.000e+00  -118.325  -118.320     0.004     36.27
-   S-2             0.000e+00   0.000e+00  -123.736  -124.048    -0.312     (0)  
-   (H2S)2          0.000e+00   0.000e+00  -237.923  -237.919     0.004     30.09
+   HS-             0.000e+00   0.000e+00  -118.115  -118.199    -0.084     20.77
+   H2S             0.000e+00   0.000e+00  -118.328  -118.324     0.004     36.27
+   S-2             0.000e+00   0.000e+00  -123.739  -124.051    -0.312     (0)  
+   (H2S)2          0.000e+00   0.000e+00  -237.929  -237.925     0.004     30.09
 S(6)          1.505e-02
-   SO4-2           1.043e-02   5.067e-03    -1.982    -2.295    -0.314     15.44
+   SO4-2           1.043e-02   5.067e-03    -1.982    -2.295    -0.314     21.14
    CaSO4           4.611e-03   4.656e-03    -2.336    -2.332     0.004      7.50
    HSO4-           5.088e-08   4.231e-08    -7.293    -7.374    -0.080     40.44
    CaHSO4+         3.161e-09   2.629e-09    -8.500    -8.580    -0.080     (0)  
@@ -187,8 +188,8 @@ S(6)          1.505e-02
   Gypsum            0.00     -4.58   -4.58  CaSO4:2H2O
   H2(g)           -35.67    -38.77   -3.10  H2
   H2O(g)           -1.50     -0.00    1.50  H2O
-  H2S(g)         -117.33   -125.26   -7.94  H2S
-  O2(g)           -11.95    -14.84   -2.89  O2
+  H2S(g)         -117.33   -125.27   -7.94  H2S
+  O2(g)           -11.94    -14.84   -2.89  O2
   Sulfur          -87.58    -82.70    4.88  S
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
@@ -219,10 +220,10 @@ Gypsum            0.00    -4.58     -4.58    1.000e+00   1.985e+00   9.854e-01
 
                                        pH  =   7.052      Charge balance
                                        pe  =  10.676      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  26°C)  = 2320
-                          Density (g/cm³)  =   0.99882
-                               Volume (L)  =   0.96762
-                        Viscosity (mPa s)  =   0.87981
+      Specific Conductance (µS/cm,  26°C)  = 2545
+                          Density (g/cm³)  =   0.99876
+                               Volume (L)  =   0.96768
+                        Viscosity (mPa s)  =   0.87847
                         Activity of water  =   1.000
                  Ionic strength (mol/kgw)  =   4.180e-02
                        Mass of water (kg)  =   9.645e-01
@@ -257,7 +258,7 @@ S(-2)         0.000e+00
    S-2             0.000e+00   0.000e+00  -123.192  -123.505    -0.313     (0)  
    (H2S)2          0.000e+00   0.000e+00  -236.857  -236.853     0.004     30.05
 S(6)          1.509e-02
-   SO4-2           1.045e-02   5.066e-03    -1.981    -2.295    -0.314     15.57
+   SO4-2           1.045e-02   5.066e-03    -1.981    -2.295    -0.314     21.26
    CaSO4           4.645e-03   4.690e-03    -2.333    -2.329     0.004      7.54
    HSO4-           5.369e-08   4.462e-08    -7.270    -7.350    -0.080     40.50
    CaHSO4+         3.335e-09   2.772e-09    -8.477    -8.557    -0.080     (0)  
@@ -302,10 +303,10 @@ Gypsum            0.00    -4.58     -4.58    1.000e+00   1.985e+00   9.854e-01
 
                                        pH  =   7.039      Charge balance
                                        pe  =  10.607      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  27°C)  = 2370
-                          Density (g/cm³)  =   0.99855
-                               Volume (L)  =   0.96789
-                        Viscosity (mPa s)  =   0.86044
+      Specific Conductance (µS/cm,  27°C)  = 2606
+                          Density (g/cm³)  =   0.99849
+                               Volume (L)  =   0.96794
+                        Viscosity (mPa s)  =   0.85909
                         Activity of water  =   1.000
                  Ionic strength (mol/kgw)  =   4.185e-02
                        Mass of water (kg)  =   9.645e-01
@@ -340,7 +341,7 @@ S(-2)         0.000e+00
    S-2             0.000e+00   0.000e+00  -122.649  -122.963    -0.313     (0)  
    (H2S)2          0.000e+00   0.000e+00  -235.792  -235.787     0.004     30.00
 S(6)          1.514e-02
-   SO4-2           1.046e-02   5.065e-03    -1.980    -2.295    -0.315     15.69
+   SO4-2           1.046e-02   5.065e-03    -1.980    -2.295    -0.315     21.37
    CaSO4           4.677e-03   4.722e-03    -2.330    -2.326     0.004      7.57
    HSO4-           5.663e-08   4.705e-08    -7.247    -7.327    -0.080     40.57
    CaHSO4+         3.517e-09   2.922e-09    -8.454    -8.534    -0.080     (0)  
@@ -385,10 +386,10 @@ Gypsum            0.00    -4.58     -4.58    1.000e+00   1.985e+00   9.854e-01
 
                                        pH  =   7.025      Charge balance
                                        pe  =  10.539      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  28°C)  = 2420
-                          Density (g/cm³)  =   0.99827
-                               Volume (L)  =   0.96816
-                        Viscosity (mPa s)  =   0.84175
+      Specific Conductance (µS/cm,  28°C)  = 2667
+                          Density (g/cm³)  =   0.99821
+                               Volume (L)  =   0.96822
+                        Viscosity (mPa s)  =   0.84040
                         Activity of water  =   1.000
                  Ionic strength (mol/kgw)  =   4.189e-02
                        Mass of water (kg)  =   9.645e-01
@@ -413,17 +414,17 @@ Ca            1.518e-02
    CaSO4           4.708e-03   4.754e-03    -2.327    -2.323     0.004      7.61
    CaOH+           1.094e-08   9.082e-09    -7.961    -8.042    -0.081     (0)  
    CaHSO4+         3.708e-09   3.080e-09    -8.431    -8.511    -0.081     (0)  
-H(0)          1.013e-38
-   H2              5.063e-39   5.112e-39   -38.296   -38.291     0.004     28.60
-O(0)          2.870e-15
-   O2              1.435e-15   1.449e-15   -14.843   -14.839     0.004     30.63
+H(0)          1.011e-38
+   H2              5.056e-39   5.105e-39   -38.296   -38.292     0.004     28.60
+O(0)          2.877e-15
+   O2              1.439e-15   1.452e-15   -14.842   -14.838     0.004     30.63
 S(-2)         0.000e+00
-   HS-             0.000e+00   0.000e+00  -116.539  -116.624    -0.085     20.89
-   H2S             0.000e+00   0.000e+00  -116.750  -116.745     0.004     36.98
-   S-2             0.000e+00   0.000e+00  -122.114  -122.428    -0.314     (0)  
-   (H2S)2          0.000e+00   0.000e+00  -234.741  -234.737     0.004     29.96
+   HS-             0.000e+00   0.000e+00  -116.541  -116.626    -0.085     20.89
+   H2S             0.000e+00   0.000e+00  -116.752  -116.748     0.004     36.98
+   S-2             0.000e+00   0.000e+00  -122.116  -122.430    -0.314     (0)  
+   (H2S)2          0.000e+00   0.000e+00  -234.746  -234.742     0.004     29.96
 S(6)          1.518e-02
-   SO4-2           1.047e-02   5.063e-03    -1.980    -2.296    -0.316     15.80
+   SO4-2           1.047e-02   5.063e-03    -1.980    -2.296    -0.316     21.48
    CaSO4           4.708e-03   4.754e-03    -2.327    -2.323     0.004      7.61
    HSO4-           5.973e-08   4.961e-08    -7.224    -7.304    -0.081     40.63
    CaHSO4+         3.708e-09   3.080e-09    -8.431    -8.511    -0.081     (0)  
@@ -437,7 +438,7 @@ S(6)          1.518e-02
   H2(g)           -35.18    -38.29   -3.11  H2
   H2O(g)           -1.43     -0.00    1.43  H2O
   H2S(g)         -115.72   -123.65   -7.93  H2S
-  O2(g)           -11.93    -14.84   -2.91  O2
+  O2(g)           -11.92    -14.84   -2.91  O2
   Sulfur          -86.43    -81.62    4.81  S
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
@@ -468,10 +469,10 @@ Gypsum            0.00    -4.58     -4.58    1.000e+00   1.985e+00   9.853e-01
 
                                        pH  =   7.012      Charge balance
                                        pe  =  10.472      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  29°C)  = 2470
-                          Density (g/cm³)  =   0.99799
-                               Volume (L)  =   0.96844
-                        Viscosity (mPa s)  =   0.82371
+      Specific Conductance (µS/cm,  29°C)  = 2727
+                          Density (g/cm³)  =   0.99793
+                               Volume (L)  =   0.96850
+                        Viscosity (mPa s)  =   0.82236
                         Activity of water  =   1.000
                  Ionic strength (mol/kgw)  =   4.193e-02
                        Mass of water (kg)  =   9.645e-01
@@ -496,17 +497,17 @@ Ca            1.522e-02
    CaSO4           4.738e-03   4.783e-03    -2.324    -2.320     0.004      7.64
    CaOH+           1.060e-08   8.803e-09    -7.975    -8.055    -0.081     (0)  
    CaHSO4+         3.908e-09   3.244e-09    -8.408    -8.489    -0.081     (0)  
-H(0)          1.451e-38
-   H2              7.256e-39   7.326e-39   -38.139   -38.135     0.004     28.60
-O(0)          2.887e-15
-   O2              1.444e-15   1.458e-15   -14.841   -14.836     0.004     30.70
+H(0)          1.452e-38
+   H2              7.258e-39   7.329e-39   -38.139   -38.135     0.004     28.60
+O(0)          2.886e-15
+   O2              1.443e-15   1.457e-15   -14.841   -14.837     0.004     30.70
 S(-2)         0.000e+00
-   HS-             0.000e+00   0.000e+00  -116.028  -116.113    -0.085     20.93
-   H2S             0.000e+00   0.000e+00  -116.238  -116.233     0.004     37.21
-   S-2             0.000e+00   0.000e+00  -121.587  -121.901    -0.315     (0)  
-   (H2S)2          0.000e+00   0.000e+00  -233.707  -233.703     0.004     29.91
+   HS-             0.000e+00   0.000e+00  -116.027  -116.112    -0.085     20.93
+   H2S             0.000e+00   0.000e+00  -116.237  -116.233     0.004     37.21
+   S-2             0.000e+00   0.000e+00  -121.586  -121.901    -0.315     (0)  
+   (H2S)2          0.000e+00   0.000e+00  -233.706  -233.702     0.004     29.91
 S(6)          1.522e-02
-   SO4-2           1.048e-02   5.060e-03    -1.980    -2.296    -0.316     15.91
+   SO4-2           1.048e-02   5.060e-03    -1.980    -2.296    -0.316     21.58
    CaSO4           4.738e-03   4.783e-03    -2.324    -2.320     0.004      7.64
    HSO4-           6.298e-08   5.228e-08    -7.201    -7.282    -0.081     40.69
    CaHSO4+         3.908e-09   3.244e-09    -8.408    -8.489    -0.081     (0)  
@@ -517,11 +518,11 @@ S(6)          1.522e-02
 
   Anhydrite        -0.26     -4.58   -4.32  CaSO4
   Gypsum            0.00     -4.58   -4.58  CaSO4:2H2O
-  H2(g)           -35.03    -38.14   -3.11  H2
+  H2(g)           -35.03    -38.13   -3.11  H2
   H2O(g)           -1.40     -0.00    1.40  H2O
   H2S(g)         -115.20   -123.12   -7.93  H2S
   O2(g)           -11.92    -14.84   -2.92  O2
-  Sulfur          -86.06    -81.27    4.79  S
+  Sulfur          -86.05    -81.27    4.79  S
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -551,10 +552,10 @@ Gypsum            0.00    -4.58     -4.58    1.000e+00   1.985e+00   9.853e-01
 
                                        pH  =   6.999      Charge balance
                                        pe  =  10.404      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  30°C)  = 2521
-                          Density (g/cm³)  =   0.99769
-                               Volume (L)  =   0.96874
-                        Viscosity (mPa s)  =   0.80628
+      Specific Conductance (µS/cm,  30°C)  = 2788
+                          Density (g/cm³)  =   0.99763
+                               Volume (L)  =   0.96879
+                        Viscosity (mPa s)  =   0.80493
                         Activity of water  =   1.000
                  Ionic strength (mol/kgw)  =   4.196e-02
                        Mass of water (kg)  =   9.645e-01
@@ -579,17 +580,17 @@ Ca            1.526e-02
    CaSO4           4.766e-03   4.812e-03    -2.322    -2.318     0.004      7.68
    CaOH+           1.028e-08   8.533e-09    -7.988    -8.069    -0.081     (0)  
    CaHSO4+         4.117e-09   3.416e-09    -8.385    -8.466    -0.081     (0)  
-H(0)          2.086e-38
-   H2              1.043e-38   1.053e-38   -37.982   -37.977     0.004     28.60
-O(0)          2.873e-15
-   O2              1.436e-15   1.450e-15   -14.843   -14.839     0.004     30.77
+H(0)          2.087e-38
+   H2              1.044e-38   1.054e-38   -37.981   -37.977     0.004     28.60
+O(0)          2.871e-15
+   O2              1.436e-15   1.449e-15   -14.843   -14.839     0.004     30.77
 S(-2)         0.000e+00
-   HS-             0.000e+00   0.000e+00  -115.511  -115.596    -0.085     20.97
+   HS-             0.000e+00   0.000e+00  -115.510  -115.595    -0.085     20.97
    H2S             0.000e+00   0.000e+00  -115.719  -115.715     0.004     37.42
-   S-2             0.000e+00   0.000e+00  -121.054  -121.369    -0.315     (0)  
-   (H2S)2          0.000e+00   0.000e+00  -232.660  -232.656     0.004     29.87
+   S-2             0.000e+00   0.000e+00  -121.053  -121.368    -0.315     (0)  
+   (H2S)2          0.000e+00   0.000e+00  -232.659  -232.655     0.004     29.87
 S(6)          1.526e-02
-   SO4-2           1.049e-02   5.056e-03    -1.979    -2.296    -0.317     16.01
+   SO4-2           1.049e-02   5.056e-03    -1.979    -2.296    -0.317     21.68
    CaSO4           4.766e-03   4.812e-03    -2.322    -2.318     0.004      7.68
    HSO4-           6.639e-08   5.509e-08    -7.178    -7.259    -0.081     40.74
    CaHSO4+         4.117e-09   3.416e-09    -8.385    -8.466    -0.081     (0)  
@@ -634,10 +635,10 @@ Gypsum            0.00    -4.58     -4.58    1.000e+00   1.985e+00   9.853e-01
 
                                        pH  =   6.986      Charge balance
                                        pe  =  10.338      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  31°C)  = 2571
-                          Density (g/cm³)  =   0.99739
-                               Volume (L)  =   0.96904
-                        Viscosity (mPa s)  =   0.78944
+      Specific Conductance (µS/cm,  31°C)  = 2849
+                          Density (g/cm³)  =   0.99733
+                               Volume (L)  =   0.96909
+                        Viscosity (mPa s)  =   0.78810
                         Activity of water  =   1.000
                  Ionic strength (mol/kgw)  =   4.198e-02
                        Mass of water (kg)  =   9.645e-01
@@ -662,17 +663,17 @@ Ca            1.529e-02
    CaSO4           4.792e-03   4.839e-03    -2.319    -2.315     0.004      7.71
    CaOH+           9.972e-09   8.273e-09    -8.001    -8.082    -0.081     (0)  
    CaHSO4+         4.335e-09   3.596e-09    -8.363    -8.444    -0.081     (0)  
-H(0)          2.976e-38
-   H2              1.488e-38   1.503e-38   -37.827   -37.823     0.004     28.60
-O(0)          2.890e-15
-   O2              1.445e-15   1.459e-15   -14.840   -14.836     0.004     30.84
+H(0)          2.975e-38
+   H2              1.488e-38   1.502e-38   -37.827   -37.823     0.004     28.60
+O(0)          2.892e-15
+   O2              1.446e-15   1.460e-15   -14.840   -14.836     0.004     30.84
 S(-2)         0.000e+00
    HS-             0.000e+00   0.000e+00  -115.007  -115.092    -0.085     21.00
-   H2S             0.000e+00   0.000e+00  -115.214  -115.210     0.004     37.64
-   S-2             0.000e+00   0.000e+00  -120.533  -120.849    -0.316     (0)  
-   (H2S)2          0.000e+00   0.000e+00  -231.640  -231.635     0.004     29.82
+   H2S             0.000e+00   0.000e+00  -115.215  -115.210     0.004     37.64
+   S-2             0.000e+00   0.000e+00  -120.534  -120.850    -0.316     (0)  
+   (H2S)2          0.000e+00   0.000e+00  -231.641  -231.636     0.004     29.82
 S(6)          1.529e-02
-   SO4-2           1.050e-02   5.052e-03    -1.979    -2.297    -0.318     16.11
+   SO4-2           1.050e-02   5.052e-03    -1.979    -2.297    -0.318     21.77
    CaSO4           4.792e-03   4.839e-03    -2.319    -2.315     0.004      7.71
    HSO4-           6.997e-08   5.804e-08    -7.155    -7.236    -0.081     40.80
    CaHSO4+         4.335e-09   3.596e-09    -8.363    -8.444    -0.081     (0)  
@@ -717,10 +718,10 @@ Gypsum            0.00    -4.59     -4.59    1.000e+00   1.985e+00   9.852e-01
 
                                        pH  =   6.973      Charge balance
                                        pe  =  10.271      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  32°C)  = 2620
-                          Density (g/cm³)  =   0.99708
-                               Volume (L)  =   0.96935
-                        Viscosity (mPa s)  =   0.77316
+      Specific Conductance (µS/cm,  32°C)  = 2910
+                          Density (g/cm³)  =   0.99702
+                               Volume (L)  =   0.96940
+                        Viscosity (mPa s)  =   0.77182
                         Activity of water  =   1.000
                  Ionic strength (mol/kgw)  =   4.200e-02
                        Mass of water (kg)  =   9.645e-01
@@ -755,7 +756,7 @@ S(-2)         0.000e+00
    S-2             0.000e+00   0.000e+00  -120.006  -120.323    -0.316     (0)  
    (H2S)2          0.000e+00   0.000e+00  -230.605  -230.601     0.004     29.78
 S(6)          1.532e-02
-   SO4-2           1.050e-02   5.047e-03    -1.979    -2.297    -0.318     16.19
+   SO4-2           1.050e-02   5.047e-03    -1.979    -2.297    -0.318     21.85
    CaSO4           4.818e-03   4.864e-03    -2.317    -2.313     0.004      7.74
    HSO4-           7.372e-08   6.113e-08    -7.132    -7.214    -0.081     40.85
    CaHSO4+         4.563e-09   3.784e-09    -8.341    -8.422    -0.081     (0)  
@@ -800,10 +801,10 @@ Gypsum            0.00    -4.59     -4.59    1.000e+00   1.985e+00   9.852e-01
 
                                        pH  =   6.960      Charge balance
                                        pe  =  10.206      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  33°C)  = 2670
-                          Density (g/cm³)  =   0.99675
-                               Volume (L)  =   0.96966
-                        Viscosity (mPa s)  =   0.75742
+      Specific Conductance (µS/cm,  33°C)  = 2971
+                          Density (g/cm³)  =   0.99669
+                               Volume (L)  =   0.96972
+                        Viscosity (mPa s)  =   0.75608
                         Activity of water  =   1.000
                  Ionic strength (mol/kgw)  =   4.201e-02
                        Mass of water (kg)  =   9.645e-01
@@ -838,7 +839,7 @@ S(-2)         0.000e+00
    S-2             0.000e+00   0.000e+00  -119.493  -119.810    -0.317     (0)  
    (H2S)2          0.000e+00   0.000e+00  -229.596  -229.592     0.004     29.73
 S(6)          1.534e-02
-   SO4-2           1.050e-02   5.042e-03    -1.979    -2.297    -0.319     16.27
+   SO4-2           1.050e-02   5.042e-03    -1.979    -2.297    -0.319     21.92
    CaSO4           4.841e-03   4.889e-03    -2.315    -2.311     0.004      7.77
    HSO4-           7.765e-08   6.436e-08    -7.110    -7.191    -0.081     40.90
    CaHSO4+         4.801e-09   3.980e-09    -8.319    -8.400    -0.081     (0)  
@@ -882,11 +883,11 @@ Gypsum            0.00    -4.59     -4.59    1.000e+00   1.985e+00   9.852e-01
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.947      Charge balance
-                                       pe  =  10.140      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  34°C)  = 2720
-                          Density (g/cm³)  =   0.99642
-                               Volume (L)  =   0.96999
-                        Viscosity (mPa s)  =   0.74219
+                                       pe  =  10.139      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm,  34°C)  = 3031
+                          Density (g/cm³)  =   0.99636
+                               Volume (L)  =   0.97005
+                        Viscosity (mPa s)  =   0.74085
                         Activity of water  =   1.000
                  Ionic strength (mol/kgw)  =   4.201e-02
                        Mass of water (kg)  =   9.645e-01
@@ -911,17 +912,17 @@ Ca            1.537e-02
    CaSO4           4.864e-03   4.911e-03    -2.313    -2.309     0.004      7.80
    CaOH+           9.105e-09   7.545e-09    -8.041    -8.122    -0.082     (0)  
    CaHSO4+         5.049e-09   4.184e-09    -8.297    -8.378    -0.082     (0)  
-H(0)          8.610e-38
-   H2              4.305e-38   4.347e-38   -37.366   -37.362     0.004     28.60
-O(0)          2.881e-15
-   O2              1.440e-15   1.454e-15   -14.842   -14.837     0.004     31.04
+H(0)          8.628e-38
+   H2              4.314e-38   4.356e-38   -37.365   -37.361     0.004     28.60
+O(0)          2.869e-15
+   O2              1.434e-15   1.448e-15   -14.843   -14.839     0.004     31.04
 S(-2)         0.000e+00
-   HS-             0.000e+00   0.000e+00  -113.496  -113.582    -0.086     21.10
-   H2S             0.000e+00   0.000e+00  -113.699  -113.695     0.004     38.25
-   S-2             0.000e+00   0.000e+00  -118.976  -119.293    -0.318     (0)  
-   (H2S)2          0.000e+00   0.000e+00  -228.581  -228.577     0.004     29.68
+   HS-             0.000e+00   0.000e+00  -113.493  -113.579    -0.086     21.10
+   H2S             0.000e+00   0.000e+00  -113.696  -113.692     0.004     38.25
+   S-2             0.000e+00   0.000e+00  -118.972  -119.289    -0.318     (0)  
+   (H2S)2          0.000e+00   0.000e+00  -228.574  -228.570     0.004     29.68
 S(6)          1.537e-02
-   SO4-2           1.050e-02   5.036e-03    -1.979    -2.298    -0.319     16.35
+   SO4-2           1.050e-02   5.036e-03    -1.979    -2.298    -0.319     21.99
    CaSO4           4.864e-03   4.911e-03    -2.313    -2.309     0.004      7.80
    HSO4-           8.176e-08   6.775e-08    -7.087    -7.169    -0.082     40.95
    CaHSO4+         5.049e-09   4.184e-09    -8.297    -8.378    -0.082     (0)  
@@ -934,7 +935,7 @@ S(6)          1.537e-02
   Gypsum            0.00     -4.59   -4.59  CaSO4:2H2O
   H2(g)           -34.24    -37.36   -3.12  H2
   H2O(g)           -1.28     -0.00    1.28  H2O
-  H2S(g)         -112.61   -120.53   -7.92  H2S
+  H2S(g)         -112.60   -120.53   -7.92  H2S
   O2(g)           -11.89    -14.84   -2.95  O2
   Sulfur          -84.20    -79.52    4.68  S
 
@@ -966,10 +967,10 @@ Gypsum            0.00    -4.59     -4.59    1.000e+00   1.985e+00   9.852e-01
 
                                        pH  =   6.935      Charge balance
                                        pe  =  10.074      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  35°C)  = 2769
-                          Density (g/cm³)  =   0.99608
-                               Volume (L)  =   0.97032
-                        Viscosity (mPa s)  =   0.72744
+      Specific Conductance (µS/cm,  35°C)  = 3092
+                          Density (g/cm³)  =   0.99603
+                               Volume (L)  =   0.97038
+                        Viscosity (mPa s)  =   0.72612
                         Activity of water  =   1.000
                  Ionic strength (mol/kgw)  =   4.200e-02
                        Mass of water (kg)  =   9.645e-01
@@ -995,16 +996,16 @@ Ca            1.539e-02
    CaOH+           8.836e-09   7.319e-09    -8.054    -8.136    -0.082     (0)  
    CaHSO4+         5.308e-09   4.397e-09    -8.275    -8.357    -0.082     (0)  
 H(0)          1.222e-37
-   H2              6.109e-38   6.168e-38   -37.214   -37.210     0.004     28.60
-O(0)          2.875e-15
-   O2              1.437e-15   1.451e-15   -14.842   -14.838     0.004     31.10
+   H2              6.111e-38   6.170e-38   -37.214   -37.210     0.004     28.60
+O(0)          2.873e-15
+   O2              1.437e-15   1.451e-15   -14.843   -14.838     0.004     31.10
 S(-2)         0.000e+00
-   HS-             0.000e+00   0.000e+00  -112.999  -113.085    -0.086     21.12
+   HS-             0.000e+00   0.000e+00  -112.998  -113.084    -0.086     21.12
    H2S             0.000e+00   0.000e+00  -113.200  -113.196     0.004     38.44
    S-2             0.000e+00   0.000e+00  -118.462  -118.780    -0.318     (0)  
-   (H2S)2          0.000e+00   0.000e+00  -227.574  -227.569     0.004     29.63
+   (H2S)2          0.000e+00   0.000e+00  -227.572  -227.568     0.004     29.63
 S(6)          1.539e-02
-   SO4-2           1.050e-02   5.029e-03    -1.979    -2.299    -0.320     16.42
+   SO4-2           1.050e-02   5.029e-03    -1.979    -2.299    -0.320     22.06
    CaSO4           4.885e-03   4.932e-03    -2.311    -2.307     0.004      7.83
    HSO4-           8.607e-08   7.130e-08    -7.065    -7.147    -0.082     40.99
    CaHSO4+         5.308e-09   4.397e-09    -8.275    -8.357    -0.082     (0)  
@@ -1048,19 +1049,19 @@ Gypsum            0.00    -4.59     -4.59    1.000e+00   1.985e+00   9.851e-01
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.922      Charge balance
-                                       pe  =  10.010      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  36°C)  = 2818
-                          Density (g/cm³)  =   0.99574
-                               Volume (L)  =   0.97066
-                        Viscosity (mPa s)  =   0.71317
+                                       pe  =  10.009      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm,  36°C)  = 3153
+                          Density (g/cm³)  =   0.99568
+                               Volume (L)  =   0.97072
+                        Viscosity (mPa s)  =   0.71185
                         Activity of water  =   1.000
                  Ionic strength (mol/kgw)  =   4.199e-02
                        Mass of water (kg)  =   9.645e-01
                  Total alkalinity (eq/kg)  =   1.261e-09
                          Temperature (°C)  =  36.00
-                  Electrical balance (eq)  =  -1.209e-09
+                  Electrical balance (eq)  =  -1.211e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  16
+                               Iterations  =  18
                                   Total H  = 1.070719e+02
                                   Total O  = 5.359535e+01
 
@@ -1077,17 +1078,17 @@ Ca            1.540e-02
    CaSO4           4.905e-03   4.952e-03    -2.309    -2.305     0.004      7.86
    CaOH+           8.576e-09   7.102e-09    -8.067    -8.149    -0.082     (0)  
    CaHSO4+         5.578e-09   4.619e-09    -8.254    -8.335    -0.082     (0)  
-H(0)          1.728e-37
-   H2              8.638e-38   8.722e-38   -37.064   -37.059     0.004     28.60
-O(0)          2.877e-15
-   O2              1.438e-15   1.452e-15   -14.842   -14.838     0.004     31.16
+H(0)          1.729e-37
+   H2              8.645e-38   8.729e-38   -37.063   -37.059     0.004     28.60
+O(0)          2.872e-15
+   O2              1.436e-15   1.450e-15   -14.843   -14.839     0.004     31.16
 S(-2)         0.000e+00
-   HS-             0.000e+00   0.000e+00  -112.507  -112.593    -0.086     21.15
-   H2S             0.000e+00   0.000e+00  -112.707  -112.702     0.004     38.63
-   S-2             0.000e+00   0.000e+00  -117.955  -118.273    -0.319     (0)  
-   (H2S)2          0.000e+00   0.000e+00  -226.577  -226.573     0.004     29.58
+   HS-             0.000e+00   0.000e+00  -112.505  -112.592    -0.086     21.15
+   H2S             0.000e+00   0.000e+00  -112.705  -112.701     0.004     38.63
+   S-2             0.000e+00   0.000e+00  -117.953  -118.272    -0.319     (0)  
+   (H2S)2          0.000e+00   0.000e+00  -226.574  -226.570     0.004     29.58
 S(6)          1.540e-02
-   SO4-2           1.050e-02   5.021e-03    -1.979    -2.299    -0.320     16.48
+   SO4-2           1.050e-02   5.021e-03    -1.979    -2.299    -0.320     22.12
    CaSO4           4.905e-03   4.952e-03    -2.309    -2.305     0.004      7.86
    HSO4-           9.058e-08   7.501e-08    -7.043    -7.125    -0.082     41.04
    CaHSO4+         5.578e-09   4.619e-09    -8.254    -8.335    -0.082     (0)  
@@ -1100,7 +1101,7 @@ S(6)          1.540e-02
   Gypsum            0.00     -4.59   -4.59  CaSO4:2H2O
   H2(g)           -33.94    -37.06   -3.12  H2
   H2O(g)           -1.23     -0.00    1.23  H2O
-  H2S(g)         -111.60   -119.52   -7.92  H2S
+  H2S(g)         -111.59   -119.51   -7.92  H2S
   O2(g)           -11.88    -14.84   -2.96  O2
   Sulfur          -83.47    -78.84    4.63  S
 
@@ -1131,11 +1132,11 @@ Gypsum            0.00    -4.59     -4.59    1.000e+00   1.985e+00   9.851e-01
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.910      Charge balance
-                                       pe  =  -1.777      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  37°C)  = 2867
-                          Density (g/cm³)  =   0.99538
-                               Volume (L)  =   0.97101
-                        Viscosity (mPa s)  =   0.69934
+                                       pe  =  -1.778      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm,  37°C)  = 3213
+                          Density (g/cm³)  =   0.99532
+                               Volume (L)  =   0.97107
+                        Viscosity (mPa s)  =   0.69803
                         Activity of water  =   1.000
                  Ionic strength (mol/kgw)  =   4.197e-02
                        Mass of water (kg)  =   9.645e-01
@@ -1143,7 +1144,7 @@ Gypsum            0.00    -4.59     -4.59    1.000e+00   1.985e+00   9.851e-01
                          Temperature (°C)  =  37.00
                   Electrical balance (eq)  =  -1.217e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  50
+                               Iterations  =  46
                                   Total H  = 1.070719e+02
                                   Total O  = 5.359542e+01
 
@@ -1160,17 +1161,17 @@ Ca            1.541e-02
    CaSO4           4.923e-03   4.971e-03    -2.308    -2.304     0.004      7.88
    CaOH+           8.325e-09   6.892e-09    -8.080    -8.162    -0.082     (0)  
    CaHSO4+         5.859e-09   4.850e-09    -8.232    -8.314    -0.082     (0)  
-H(0)          6.797e-14
-   H2              3.398e-14   3.431e-14   -13.469   -13.465     0.004     28.60
+H(0)          6.798e-14
+   H2              3.399e-14   3.432e-14   -13.469   -13.464     0.004     28.60
 O(0)          0.000e+00
-   O2              0.000e+00   0.000e+00   -61.733   -61.728     0.004     31.22
-S(-2)         9.473e-19
-   HS-             5.797e-19   4.752e-19   -18.237   -18.323    -0.086     21.17
-   H2S             3.676e-19   3.712e-19   -18.435   -18.430     0.004     38.82
-   S-2             2.142e-24   1.028e-24   -23.669   -23.988    -0.319     (0)  
-   (H2S)2          9.464e-39   9.556e-39   -38.024   -38.020     0.004     29.53
+   O2              0.000e+00   0.000e+00   -61.733   -61.729     0.004     31.22
+S(-2)         9.482e-19
+   HS-             5.803e-19   4.757e-19   -18.236   -18.323    -0.086     21.17
+   H2S             3.679e-19   3.715e-19   -18.434   -18.430     0.004     38.82
+   S-2             2.144e-24   1.029e-24   -23.669   -23.988    -0.319     (0)  
+   (H2S)2          9.483e-39   9.575e-39   -38.023   -38.019     0.004     29.53
 S(6)          1.541e-02
-   SO4-2           1.049e-02   5.013e-03    -1.979    -2.300    -0.321     16.54
+   SO4-2           1.049e-02   5.013e-03    -1.979    -2.300    -0.321     22.17
    CaSO4           4.923e-03   4.971e-03    -2.308    -2.304     0.004      7.88
    HSO4-           9.530e-08   7.889e-08    -7.021    -7.103    -0.082     41.08
    CaHSO4+         5.859e-09   4.850e-09    -8.232    -8.314    -0.082     (0)  
@@ -1215,10 +1216,10 @@ Gypsum            0.00    -4.59     -4.59    1.000e+00   1.985e+00   9.851e-01
 
                                        pH  =   6.898      Charge balance
                                        pe  =   9.881      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  38°C)  = 2916
-                          Density (g/cm³)  =   0.99502
-                               Volume (L)  =   0.97137
-                        Viscosity (mPa s)  =   0.68594
+      Specific Conductance (µS/cm,  38°C)  = 3273
+                          Density (g/cm³)  =   0.99496
+                               Volume (L)  =   0.97143
+                        Viscosity (mPa s)  =   0.68464
                         Activity of water  =   1.000
                  Ionic strength (mol/kgw)  =   4.194e-02
                        Mass of water (kg)  =   9.645e-01
@@ -1243,17 +1244,17 @@ Ca            1.543e-02
    CaSO4           4.940e-03   4.988e-03    -2.306    -2.302     0.004      7.91
    CaOH+           8.083e-09   6.689e-09    -8.092    -8.175    -0.082     (0)  
    CaHSO4+         6.152e-09   5.091e-09    -8.211    -8.293    -0.082     (0)  
-H(0)          3.435e-37
-   H2              1.718e-37   1.734e-37   -36.765   -36.761     0.004     28.59
-O(0)          2.873e-15
-   O2              1.436e-15   1.450e-15   -14.843   -14.839     0.004     31.28
+H(0)          3.434e-37
+   H2              1.717e-37   1.734e-37   -36.765   -36.761     0.004     28.59
+O(0)          2.874e-15
+   O2              1.437e-15   1.451e-15   -14.842   -14.838     0.004     31.28
 S(-2)         0.000e+00
-   HS-             0.000e+00   0.000e+00  -111.531  -111.617    -0.086     21.19
-   H2S             0.000e+00   0.000e+00  -111.727  -111.722     0.004     39.00
-   S-2             0.000e+00   0.000e+00  -116.947  -117.267    -0.320     (0)  
-   (H2S)2          0.000e+00   0.000e+00  -224.599  -224.595     0.004     29.47
+   HS-             0.000e+00   0.000e+00  -111.531  -111.618    -0.086     21.19
+   H2S             0.000e+00   0.000e+00  -111.727  -111.723     0.004     39.00
+   S-2             0.000e+00   0.000e+00  -116.948  -117.268    -0.320     (0)  
+   (H2S)2          0.000e+00   0.000e+00  -224.600  -224.596     0.004     29.47
 S(6)          1.543e-02
-   SO4-2           1.049e-02   5.005e-03    -1.979    -2.301    -0.321     16.59
+   SO4-2           1.049e-02   5.005e-03    -1.979    -2.301    -0.321     22.22
    CaSO4           4.940e-03   4.988e-03    -2.306    -2.302     0.004      7.91
    HSO4-           1.002e-07   8.295e-08    -6.999    -7.081    -0.082     41.12
    CaHSO4+         6.152e-09   5.091e-09    -8.211    -8.293    -0.082     (0)  
@@ -1266,7 +1267,7 @@ S(6)          1.543e-02
   Gypsum            0.00     -4.59   -4.59  CaSO4:2H2O
   H2(g)           -33.64    -36.76   -3.13  H2
   H2O(g)           -1.18     -0.00    1.18  H2O
-  H2S(g)         -110.60   -118.51   -7.92  H2S
+  H2S(g)         -110.60   -118.52   -7.92  H2S
   O2(g)           -11.86    -14.84   -2.97  O2
   Sulfur          -82.76    -78.17    4.59  S
 
@@ -1298,10 +1299,10 @@ Gypsum            0.00    -4.59     -4.59    1.000e+00   1.985e+00   9.851e-01
 
                                        pH  =   6.886      Charge balance
                                        pe  =   9.848      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  39°C)  = 2964
-                          Density (g/cm³)  =   0.99465
-                               Volume (L)  =   0.97173
-                        Viscosity (mPa s)  =   0.67295
+      Specific Conductance (µS/cm,  39°C)  = 3333
+                          Density (g/cm³)  =   0.99459
+                               Volume (L)  =   0.97179
+                        Viscosity (mPa s)  =   0.67166
                         Activity of water  =   1.000
                  Ionic strength (mol/kgw)  =   4.191e-02
                        Mass of water (kg)  =   9.645e-01
@@ -1336,7 +1337,7 @@ S(-2)         0.000e+00
    S-2             0.000e+00   0.000e+00  -116.693  -117.013    -0.320     (0)  
    (H2S)2          0.000e+00   0.000e+00  -224.107  -224.103     0.004     29.42
 S(6)          1.543e-02
-   SO4-2           1.048e-02   4.995e-03    -1.980    -2.301    -0.322     16.63
+   SO4-2           1.048e-02   4.995e-03    -1.980    -2.301    -0.322     22.26
    CaSO4           4.955e-03   5.003e-03    -2.305    -2.301     0.004      7.94
    HSO4-           1.054e-07   8.720e-08    -6.977    -7.060    -0.082     41.15
    CaHSO4+         6.456e-09   5.341e-09    -8.190    -8.272    -0.082     (0)  
@@ -1380,11 +1381,11 @@ Gypsum            0.00    -4.60     -4.60    1.000e+00   1.985e+00   9.851e-01
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.874      Charge balance
-                                       pe  =   9.755      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  40°C)  = 3012
-                          Density (g/cm³)  =   0.99427
-                               Volume (L)  =   0.97211
-                        Viscosity (mPa s)  =   0.66036
+                                       pe  =   9.754      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm,  40°C)  = 3392
+                          Density (g/cm³)  =   0.99421
+                               Volume (L)  =   0.97216
+                        Viscosity (mPa s)  =   0.65908
                         Activity of water  =   1.000
                  Ionic strength (mol/kgw)  =   4.187e-02
                        Mass of water (kg)  =   9.645e-01
@@ -1409,17 +1410,17 @@ Ca            1.544e-02
    CaSO4           4.969e-03   5.017e-03    -2.304    -2.300     0.004      7.96
    CaOH+           7.624e-09   6.306e-09    -8.118    -8.200    -0.082     (0)  
    CaHSO4+         6.773e-09   5.602e-09    -8.169    -8.252    -0.082     (0)  
-H(0)          6.740e-37
-   H2              3.370e-37   3.403e-37   -36.472   -36.468     0.004     28.59
-O(0)          2.896e-15
-   O2              1.448e-15   1.462e-15   -14.839   -14.835     0.004     31.40
+H(0)          6.742e-37
+   H2              3.371e-37   3.404e-37   -36.472   -36.468     0.004     28.59
+O(0)          2.894e-15
+   O2              1.447e-15   1.461e-15   -14.840   -14.835     0.004     31.40
 S(-2)         0.000e+00
-   HS-             0.000e+00   0.000e+00  -110.576  -110.662    -0.087     21.23
+   HS-             0.000e+00   0.000e+00  -110.575  -110.662    -0.087     21.23
    H2S             0.000e+00   0.000e+00  -110.767  -110.763     0.004     39.35
-   S-2             0.000e+00   0.000e+00  -115.961  -116.282    -0.320     (0)  
-   (H2S)2          0.000e+00   0.000e+00  -222.663  -222.659     0.004     29.37
+   S-2             0.000e+00   0.000e+00  -115.961  -116.281    -0.320     (0)  
+   (H2S)2          0.000e+00   0.000e+00  -222.662  -222.658     0.004     29.37
 S(6)          1.544e-02
-   SO4-2           1.047e-02   4.985e-03    -1.980    -2.302    -0.322     16.67
+   SO4-2           1.047e-02   4.985e-03    -1.980    -2.302    -0.322     22.30
    CaSO4           4.969e-03   5.017e-03    -2.304    -2.300     0.004      7.96
    HSO4-           1.108e-07   9.163e-08    -6.956    -7.038    -0.082     41.19
    CaHSO4+         6.773e-09   5.602e-09    -8.169    -8.252    -0.082     (0)  
@@ -1434,7 +1435,7 @@ S(6)          1.544e-02
   H2O(g)           -1.14     -0.00    1.14  H2O
   H2S(g)         -109.62   -117.54   -7.92  H2S
   O2(g)           -11.85    -14.84   -2.98  O2
-  Sulfur          -82.06    -77.51    4.55  S
+  Sulfur          -82.05    -77.51    4.55  S
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -1464,10 +1465,10 @@ Gypsum            0.00    -4.60     -4.60    1.000e+00   1.985e+00   9.851e-01
 
                                        pH  =   6.862      Charge balance
                                        pe  =   9.691      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  41°C)  = 3060
-                          Density (g/cm³)  =   0.99388
-                               Volume (L)  =   0.97248
-                        Viscosity (mPa s)  =   0.64814
+      Specific Conductance (µS/cm,  41°C)  = 3452
+                          Density (g/cm³)  =   0.99382
+                               Volume (L)  =   0.97254
+                        Viscosity (mPa s)  =   0.64688
                         Activity of water  =   1.000
                  Ionic strength (mol/kgw)  =   4.182e-02
                        Mass of water (kg)  =   9.645e-01
@@ -1492,17 +1493,17 @@ Ca            1.544e-02
    CaSO4           4.982e-03   5.030e-03    -2.303    -2.298     0.004      7.99
    CaOH+           7.407e-09   6.124e-09    -8.130    -8.213    -0.083     (0)  
    CaHSO4+         7.102e-09   5.872e-09    -8.149    -8.231    -0.083     (0)  
-H(0)          9.462e-37
-   H2              4.731e-37   4.777e-37   -36.325   -36.321     0.004     28.59
-O(0)          2.876e-15
-   O2              1.438e-15   1.452e-15   -14.842   -14.838     0.004     31.46
+H(0)          9.453e-37
+   H2              4.727e-37   4.772e-37   -36.325   -36.321     0.004     28.59
+O(0)          2.881e-15
+   O2              1.441e-15   1.455e-15   -14.841   -14.837     0.004     31.46
 S(-2)         0.000e+00
-   HS-             0.000e+00   0.000e+00  -110.093  -110.180    -0.087     21.25
-   H2S             0.000e+00   0.000e+00  -110.283  -110.279     0.004     39.52
-   S-2             0.000e+00   0.000e+00  -115.464  -115.785    -0.321     (0)  
-   (H2S)2          0.000e+00   0.000e+00  -221.686  -221.681     0.004     29.31
+   HS-             0.000e+00   0.000e+00  -110.095  -110.182    -0.087     21.25
+   H2S             0.000e+00   0.000e+00  -110.285  -110.280     0.004     39.52
+   S-2             0.000e+00   0.000e+00  -115.465  -115.786    -0.321     (0)  
+   (H2S)2          0.000e+00   0.000e+00  -221.689  -221.685     0.004     29.31
 S(6)          1.544e-02
-   SO4-2           1.046e-02   4.975e-03    -1.981    -2.303    -0.323     16.71
+   SO4-2           1.046e-02   4.975e-03    -1.981    -2.303    -0.323     22.33
    CaSO4           4.982e-03   5.030e-03    -2.303    -2.298     0.004      7.99
    HSO4-           1.164e-07   9.626e-08    -6.934    -7.017    -0.083     41.22
    CaHSO4+         7.102e-09   5.872e-09    -8.149    -8.231    -0.083     (0)  
@@ -1547,10 +1548,10 @@ Gypsum            0.00    -4.60     -4.60    1.000e+00   1.985e+00   9.851e-01
 
                                        pH  =   6.850      Charge balance
                                        pe  =   9.628      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  42°C)  = 3108
-                          Density (g/cm³)  =   0.99348
-                               Volume (L)  =   0.97287
-                        Viscosity (mPa s)  =   0.63629
+      Specific Conductance (µS/cm,  42°C)  = 3511
+                          Density (g/cm³)  =   0.99343
+                               Volume (L)  =   0.97293
+                        Viscosity (mPa s)  =   0.63504
                         Activity of water  =   1.000
                  Ionic strength (mol/kgw)  =   4.177e-02
                        Mass of water (kg)  =   9.645e-01
@@ -1580,12 +1581,12 @@ H(0)          1.318e-36
 O(0)          2.890e-15
    O2              1.445e-15   1.459e-15   -14.840   -14.836     0.004     31.51
 S(-2)         0.000e+00
-   HS-             0.000e+00   0.000e+00  -109.625  -109.712    -0.087     21.27
+   HS-             0.000e+00   0.000e+00  -109.625  -109.712    -0.087     21.26
    H2S             0.000e+00   0.000e+00  -109.812  -109.808     0.004     39.69
    S-2             0.000e+00   0.000e+00  -114.980  -115.301    -0.321     (0)  
    (H2S)2          0.000e+00   0.000e+00  -220.735  -220.731     0.004     29.26
 S(6)          1.544e-02
-   SO4-2           1.044e-02   4.964e-03    -1.981    -2.304    -0.323     16.74
+   SO4-2           1.044e-02   4.964e-03    -1.981    -2.304    -0.323     22.35
    CaSO4           4.993e-03   5.042e-03    -2.302    -2.297     0.004      8.01
    HSO4-           1.223e-07   1.011e-07    -6.913    -6.995    -0.083     41.26
    CaHSO4+         7.443e-09   6.153e-09    -8.128    -8.211    -0.083     (0)  
@@ -1630,10 +1631,10 @@ Gypsum            0.00    -4.60     -4.60    1.000e+00   1.985e+00   9.851e-01
 
                                        pH  =   6.839      Charge balance
                                        pe  =   9.566      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  43°C)  = 3155
-                          Density (g/cm³)  =   0.99308
-                               Volume (L)  =   0.97326
-                        Viscosity (mPa s)  =   0.62478
+      Specific Conductance (µS/cm,  43°C)  = 3570
+                          Density (g/cm³)  =   0.99302
+                               Volume (L)  =   0.97332
+                        Viscosity (mPa s)  =   0.62355
                         Activity of water  =   1.000
                  Ionic strength (mol/kgw)  =   4.171e-02
                        Mass of water (kg)  =   9.645e-01
@@ -1658,17 +1659,17 @@ Ca            1.543e-02
    CaSO4           5.003e-03   5.052e-03    -2.301    -2.297     0.004      8.04
    CaHSO4+         7.798e-09   6.445e-09    -8.108    -8.191    -0.083     (0)  
    CaOH+           6.994e-09   5.780e-09    -8.155    -8.238    -0.083     (0)  
-H(0)          1.839e-36
-   H2              9.196e-37   9.285e-37   -36.036   -36.032     0.004     28.59
-O(0)          2.879e-15
-   O2              1.439e-15   1.453e-15   -14.842   -14.838     0.004     31.57
+H(0)          1.840e-36
+   H2              9.199e-37   9.288e-37   -36.036   -36.032     0.004     28.59
+O(0)          2.877e-15
+   O2              1.439e-15   1.452e-15   -14.842   -14.838     0.004     31.57
 S(-2)         0.000e+00
    HS-             0.000e+00   0.000e+00  -109.151  -109.238    -0.087     21.28
    H2S             0.000e+00   0.000e+00  -109.336  -109.332     0.004     39.86
-   S-2             0.000e+00   0.000e+00  -114.491  -114.813    -0.322     (0)  
-   (H2S)2          0.000e+00   0.000e+00  -219.775  -219.771     0.004     29.20
+   S-2             0.000e+00   0.000e+00  -114.490  -114.812    -0.322     (0)  
+   (H2S)2          0.000e+00   0.000e+00  -219.774  -219.770     0.004     29.20
 S(6)          1.543e-02
-   SO4-2           1.043e-02   4.952e-03    -1.982    -2.305    -0.323     16.77
+   SO4-2           1.043e-02   4.952e-03    -1.982    -2.305    -0.323     22.38
    CaSO4           5.003e-03   5.052e-03    -2.301    -2.297     0.004      8.04
    HSO4-           1.284e-07   1.061e-07    -6.891    -6.974    -0.083     41.29
    CaHSO4+         7.798e-09   6.445e-09    -8.108    -8.191    -0.083     (0)  
@@ -1713,10 +1714,10 @@ Gypsum            0.00    -4.60     -4.60    1.000e+00   1.985e+00   9.851e-01
 
                                        pH  =   6.827      Charge balance
                                        pe  =   9.503      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  44°C)  = 3201
-                          Density (g/cm³)  =   0.99267
-                               Volume (L)  =   0.97367
-                        Viscosity (mPa s)  =   0.61361
+      Specific Conductance (µS/cm,  44°C)  = 3628
+                          Density (g/cm³)  =   0.99261
+                               Volume (L)  =   0.97372
+                        Viscosity (mPa s)  =   0.61239
                         Activity of water  =   1.000
                  Ionic strength (mol/kgw)  =   4.165e-02
                        Mass of water (kg)  =   9.645e-01
@@ -1741,17 +1742,17 @@ Ca            1.542e-02
    CaSO4           5.012e-03   5.060e-03    -2.300    -2.296     0.004      8.06
    CaHSO4+         8.167e-09   6.747e-09    -8.088    -8.171    -0.083     (0)  
    CaOH+           6.799e-09   5.617e-09    -8.168    -8.250    -0.083     (0)  
-H(0)          2.558e-36
-   H2              1.279e-36   1.292e-36   -35.893   -35.889     0.004     28.59
-O(0)          2.875e-15
-   O2              1.438e-15   1.451e-15   -14.842   -14.838     0.004     31.62
+H(0)          2.560e-36
+   H2              1.280e-36   1.292e-36   -35.893   -35.889     0.004     28.59
+O(0)          2.872e-15
+   O2              1.436e-15   1.450e-15   -14.843   -14.839     0.004     31.62
 S(-2)         0.000e+00
-   HS-             0.000e+00   0.000e+00  -108.683  -108.770    -0.087     21.29
-   H2S             0.000e+00   0.000e+00  -108.866  -108.862     0.004     40.02
-   S-2             0.000e+00   0.000e+00  -114.007  -114.330    -0.322     (0)  
-   (H2S)2          0.000e+00   0.000e+00  -218.827  -218.822     0.004     29.14
+   HS-             0.000e+00   0.000e+00  -108.682  -108.769    -0.087     21.29
+   H2S             0.000e+00   0.000e+00  -108.865  -108.861     0.004     40.02
+   S-2             0.000e+00   0.000e+00  -114.006  -114.329    -0.322     (0)  
+   (H2S)2          0.000e+00   0.000e+00  -218.824  -218.820     0.004     29.14
 S(6)          1.542e-02
-   SO4-2           1.041e-02   4.940e-03    -1.982    -2.306    -0.324     16.79
+   SO4-2           1.041e-02   4.940e-03    -1.982    -2.306    -0.324     22.39
    CaSO4           5.012e-03   5.060e-03    -2.300    -2.296     0.004      8.06
    HSO4-           1.348e-07   1.114e-07    -6.870    -6.953    -0.083     41.32
    CaHSO4+         8.167e-09   6.747e-09    -8.088    -8.171    -0.083     (0)  
@@ -1796,10 +1797,10 @@ Gypsum            0.00    -4.61     -4.61    1.000e+00   1.985e+00   9.851e-01
 
                                        pH  =   6.816      Charge balance
                                        pe  =   9.442      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  45°C)  = 3248
-                          Density (g/cm³)  =   0.99225
-                               Volume (L)  =   0.97407
-                        Viscosity (mPa s)  =   0.60276
+      Specific Conductance (µS/cm,  45°C)  = 3686
+                          Density (g/cm³)  =   0.99220
+                               Volume (L)  =   0.97413
+                        Viscosity (mPa s)  =   0.60156
                         Activity of water  =   1.000
                  Ionic strength (mol/kgw)  =   4.158e-02
                        Mass of water (kg)  =   9.645e-01
@@ -1826,7 +1827,7 @@ Ca            1.541e-02
    CaOH+           6.610e-09   5.460e-09    -8.180    -8.263    -0.083     (0)  
 H(0)          3.538e-36
    H2              1.769e-36   1.786e-36   -35.752   -35.748     0.004     28.59
-O(0)          2.894e-15
+O(0)          2.893e-15
    O2              1.447e-15   1.461e-15   -14.840   -14.835     0.004     31.67
 S(-2)         0.000e+00
    HS-             0.000e+00   0.000e+00  -108.225  -108.312    -0.087     21.30
@@ -1834,7 +1835,7 @@ S(-2)         0.000e+00
    S-2             0.000e+00   0.000e+00  -113.534  -113.856    -0.323     (0)  
    (H2S)2          0.000e+00   0.000e+00  -217.897  -217.893     0.004     29.09
 S(6)          1.541e-02
-   SO4-2           1.040e-02   4.927e-03    -1.983    -2.307    -0.324     16.81
+   SO4-2           1.040e-02   4.927e-03    -1.983    -2.307    -0.324     22.41
    CaSO4           5.019e-03   5.068e-03    -2.299    -2.295     0.004      8.08
    HSO4-           1.415e-07   1.169e-07    -6.849    -6.932    -0.083     41.35
    CaHSO4+         8.549e-09   7.061e-09    -8.068    -8.151    -0.083     (0)  
@@ -1879,10 +1880,10 @@ Gypsum            0.00    -4.61     -4.61    1.000e+00   1.985e+00   9.851e-01
 
                                        pH  =   6.805      Charge balance
                                        pe  =   9.381      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  46°C)  = 3294
-                          Density (g/cm³)  =   0.99183
-                               Volume (L)  =   0.97449
-                        Viscosity (mPa s)  =   0.59222
+      Specific Conductance (µS/cm,  46°C)  = 3744
+                          Density (g/cm³)  =   0.99177
+                               Volume (L)  =   0.97454
+                        Viscosity (mPa s)  =   0.59103
                         Activity of water  =   1.000
                  Ionic strength (mol/kgw)  =   4.151e-02
                        Mass of water (kg)  =   9.645e-01
@@ -1907,17 +1908,17 @@ Ca            1.540e-02
    CaSO4           5.025e-03   5.073e-03    -2.299    -2.295     0.004      8.11
    CaHSO4+         8.945e-09   7.386e-09    -8.048    -8.132    -0.083     (0)  
    CaOH+           6.428e-09   5.308e-09    -8.192    -8.275    -0.083     (0)  
-H(0)          4.904e-36
-   H2              2.452e-36   2.475e-36   -35.611   -35.606     0.004     28.59
-O(0)          2.887e-15
-   O2              1.444e-15   1.458e-15   -14.841   -14.836     0.004     31.72
+H(0)          4.905e-36
+   H2              2.453e-36   2.476e-36   -35.610   -35.606     0.004     28.59
+O(0)          2.886e-15
+   O2              1.443e-15   1.457e-15   -14.841   -14.837     0.004     31.72
 S(-2)         0.000e+00
-   HS-             0.000e+00   0.000e+00  -107.762  -107.850    -0.087     21.31
-   H2S             0.000e+00   0.000e+00  -107.940  -107.936     0.004     40.33
-   S-2             0.000e+00   0.000e+00  -113.056  -113.379    -0.323     (0)  
-   (H2S)2          0.000e+00   0.000e+00  -216.959  -216.955     0.004     29.03
+   HS-             0.000e+00   0.000e+00  -107.762  -107.849    -0.087     21.31
+   H2S             0.000e+00   0.000e+00  -107.939  -107.935     0.004     40.33
+   S-2             0.000e+00   0.000e+00  -113.055  -113.378    -0.323     (0)  
+   (H2S)2          0.000e+00   0.000e+00  -216.958  -216.954     0.004     29.03
 S(6)          1.540e-02
-   SO4-2           1.038e-02   4.914e-03    -1.984    -2.309    -0.325     16.82
+   SO4-2           1.038e-02   4.914e-03    -1.984    -2.309    -0.325     22.42
    CaSO4           5.025e-03   5.073e-03    -2.299    -2.295     0.004      8.11
    HSO4-           1.485e-07   1.226e-07    -6.828    -6.912    -0.083     41.37
    CaHSO4+         8.945e-09   7.386e-09    -8.048    -8.132    -0.083     (0)  
@@ -1962,10 +1963,10 @@ Gypsum            0.00    -4.61     -4.61    1.000e+00   1.985e+00   9.852e-01
 
                                        pH  =   6.794      Charge balance
                                        pe  =   9.319      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  47°C)  = 3339
-                          Density (g/cm³)  =   0.99140
-                               Volume (L)  =   0.97491
-                        Viscosity (mPa s)  =   0.58198
+      Specific Conductance (µS/cm,  47°C)  = 3801
+                          Density (g/cm³)  =   0.99134
+                               Volume (L)  =   0.97497
+                        Viscosity (mPa s)  =   0.58080
                         Activity of water  =   1.000
                  Ionic strength (mol/kgw)  =   4.142e-02
                        Mass of water (kg)  =   9.645e-01
@@ -1990,17 +1991,17 @@ Ca            1.539e-02
    CaSO4           5.030e-03   5.078e-03    -2.298    -2.294     0.004      8.13
    CaHSO4+         9.355e-09   7.723e-09    -8.029    -8.112    -0.083     (0)  
    CaOH+           6.252e-09   5.162e-09    -8.204    -8.287    -0.083     (0)  
-H(0)          6.791e-36
-   H2              3.396e-36   3.428e-36   -35.469   -35.465     0.004     28.59
-O(0)          2.874e-15
-   O2              1.437e-15   1.451e-15   -14.843   -14.838     0.004     31.77
+H(0)          6.790e-36
+   H2              3.395e-36   3.427e-36   -35.469   -35.465     0.004     28.59
+O(0)          2.875e-15
+   O2              1.438e-15   1.451e-15   -14.842   -14.838     0.004     31.77
 S(-2)         0.000e+00
-   HS-             0.000e+00   0.000e+00  -107.300  -107.388    -0.087     21.32
-   H2S             0.000e+00   0.000e+00  -107.475  -107.471     0.004     40.48
-   S-2             0.000e+00   0.000e+00  -112.579  -112.902    -0.323     (0)  
-   (H2S)2          0.000e+00   0.000e+00  -216.022  -216.018     0.004     28.97
+   HS-             0.000e+00   0.000e+00  -107.301  -107.388    -0.087     21.32
+   H2S             0.000e+00   0.000e+00  -107.476  -107.472     0.004     40.48
+   S-2             0.000e+00   0.000e+00  -112.579  -112.903    -0.323     (0)  
+   (H2S)2          0.000e+00   0.000e+00  -216.023  -216.019     0.004     28.97
 S(6)          1.539e-02
-   SO4-2           1.036e-02   4.900e-03    -1.985    -2.310    -0.325     16.82
+   SO4-2           1.036e-02   4.900e-03    -1.985    -2.310    -0.325     22.42
    CaSO4           5.030e-03   5.078e-03    -2.298    -2.294     0.004      8.13
    HSO4-           1.557e-07   1.286e-07    -6.808    -6.891    -0.083     41.40
    CaHSO4+         9.355e-09   7.723e-09    -8.029    -8.112    -0.083     (0)  
@@ -2011,11 +2012,11 @@ S(6)          1.539e-02
 
   Anhydrite        -0.07     -4.61   -4.54  CaSO4
   Gypsum            0.00     -4.61   -4.61  CaSO4:2H2O
-  H2(g)           -32.33    -35.46   -3.13  H2
+  H2(g)           -32.33    -35.47   -3.13  H2
   H2O(g)           -0.98     -0.00    0.98  H2O
   H2S(g)         -106.27   -114.18   -7.91  H2S
   O2(g)           -11.82    -14.84   -3.02  O2
-  Sulfur          -79.65    -75.24    4.40  S
+  Sulfur          -79.65    -75.25    4.40  S
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -2044,11 +2045,11 @@ Gypsum            0.00    -4.61     -4.61    1.000e+00   1.985e+00   9.852e-01
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.783      Charge balance
-                                       pe  =   9.288      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  48°C)  = 3384
-                          Density (g/cm³)  =   0.99096
-                               Volume (L)  =   0.97534
-                        Viscosity (mPa s)  =   0.57202
+                                       pe  =   9.215      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm,  48°C)  = 3858
+                          Density (g/cm³)  =   0.99090
+                               Volume (L)  =   0.97540
+                        Viscosity (mPa s)  =   0.57086
                         Activity of water  =   1.000
                  Ionic strength (mol/kgw)  =   4.134e-02
                        Mass of water (kg)  =   9.645e-01
@@ -2073,17 +2074,17 @@ Ca            1.537e-02
    CaSO4           5.033e-03   5.081e-03    -2.298    -2.294     0.004      8.15
    CaHSO4+         9.781e-09   8.072e-09    -8.010    -8.093    -0.083     (0)  
    CaOH+           6.083e-09   5.020e-09    -8.216    -8.299    -0.083     (0)  
-H(0)          8.174e-36
-   H2              4.087e-36   4.126e-36   -35.389   -35.384     0.004     28.59
-O(0)          3.771e-15
-   O2              1.886e-15   1.904e-15   -14.725   -14.720     0.004     31.83
+H(0)          1.144e-35
+   H2              5.722e-36   5.777e-36   -35.242   -35.238     0.004     28.59
+O(0)          1.924e-15
+   O2              9.621e-16   9.713e-16   -15.017   -15.013     0.004     31.83
 S(-2)         0.000e+00
-   HS-             0.000e+00   0.000e+00  -107.082  -107.169    -0.088     21.33
-   H2S             0.000e+00   0.000e+00  -107.254  -107.250     0.004     40.63
-   S-2             0.000e+00   0.000e+00  -112.345  -112.669    -0.324     (0)  
-   (H2S)2          0.000e+00   0.000e+00  -215.572  -215.568     0.004     28.91
+   HS-             0.000e+00   0.000e+00  -106.497  -106.585    -0.088     21.33
+   H2S             0.000e+00   0.000e+00  -106.670  -106.665     0.004     40.63
+   S-2             0.000e+00   0.000e+00  -111.760  -112.084    -0.324     (0)  
+   (H2S)2          0.000e+00   0.000e+00  -214.403  -214.399     0.004     28.91
 S(6)          1.537e-02
-   SO4-2           1.033e-02   4.886e-03    -1.986    -2.311    -0.325     16.83
+   SO4-2           1.033e-02   4.886e-03    -1.986    -2.311    -0.325     22.42
    CaSO4           5.033e-03   5.081e-03    -2.298    -2.294     0.004      8.15
    HSO4-           1.633e-07   1.348e-07    -6.787    -6.870    -0.083     41.42
    CaHSO4+         9.781e-09   8.072e-09    -8.010    -8.093    -0.083     (0)  
@@ -2094,11 +2095,11 @@ S(6)          1.537e-02
 
   Anhydrite        -0.06     -4.61   -4.55  CaSO4
   Gypsum            0.00     -4.61   -4.61  CaSO4:2H2O
-  H2(g)           -32.25    -35.38   -3.14  H2
+  H2(g)           -32.10    -35.24   -3.14  H2
   H2O(g)           -0.96     -0.00    0.96  H2O
-  H2S(g)         -106.04   -113.95   -7.91  H2S
-  O2(g)           -11.70    -14.72   -3.02  O2
-  Sulfur          -79.49    -75.11    4.38  S
+  H2S(g)         -105.45   -113.37   -7.91  H2S
+  O2(g)           -11.99    -15.01   -3.02  O2
+  Sulfur          -79.05    -74.67    4.38  S
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -2128,10 +2129,10 @@ Gypsum            0.00    -4.62     -4.62    1.000e+00   1.985e+00   9.852e-01
 
                                        pH  =   6.773      Charge balance
                                        pe  =   9.197      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  49°C)  = 3429
-                          Density (g/cm³)  =   0.99051
-                               Volume (L)  =   0.97578
-                        Viscosity (mPa s)  =   0.56234
+      Specific Conductance (µS/cm,  49°C)  = 3914
+                          Density (g/cm³)  =   0.99045
+                               Volume (L)  =   0.97583
+                        Viscosity (mPa s)  =   0.56120
                         Activity of water  =   1.000
                  Ionic strength (mol/kgw)  =   4.125e-02
                        Mass of water (kg)  =   9.645e-01
@@ -2157,16 +2158,16 @@ Ca            1.535e-02
    CaHSO4+         1.022e-08   8.434e-09    -7.991    -8.074    -0.083     (0)  
    CaOH+           5.919e-09   4.884e-09    -8.228    -8.311    -0.083     (0)  
 H(0)          1.294e-35
-   H2              6.471e-36   6.533e-36   -35.189   -35.185     0.004     28.59
-O(0)          2.849e-15
-   O2              1.424e-15   1.438e-15   -14.846   -14.842     0.004     31.88
+   H2              6.469e-36   6.531e-36   -35.189   -35.185     0.004     28.59
+O(0)          2.851e-15
+   O2              1.425e-15   1.439e-15   -14.846   -14.842     0.004     31.88
 S(-2)         0.000e+00
-   HS-             0.000e+00   0.000e+00  -106.386  -106.474    -0.088     21.33
+   HS-             0.000e+00   0.000e+00  -106.387  -106.474    -0.088     21.33
    H2S             0.000e+00   0.000e+00  -106.556  -106.552     0.004     40.78
-   S-2             0.000e+00   0.000e+00  -111.634  -111.958    -0.324     (0)  
-   (H2S)2          0.000e+00   0.000e+00  -214.168  -214.164     0.004     28.84
+   S-2             0.000e+00   0.000e+00  -111.635  -111.959    -0.324     (0)  
+   (H2S)2          0.000e+00   0.000e+00  -214.169  -214.165     0.004     28.84
 S(6)          1.535e-02
-   SO4-2           1.031e-02   4.872e-03    -1.987    -2.312    -0.326     16.83
+   SO4-2           1.031e-02   4.872e-03    -1.987    -2.312    -0.326     22.42
    CaSO4           5.035e-03   5.083e-03    -2.298    -2.294     0.004      8.17
    HSO4-           1.711e-07   1.412e-07    -6.767    -6.850    -0.083     41.44
    CaHSO4+         1.022e-08   8.434e-09    -7.991    -8.074    -0.083     (0)  
@@ -2177,7 +2178,7 @@ S(6)          1.535e-02
 
   Anhydrite        -0.05     -4.62   -4.56  CaSO4
   Gypsum            0.00     -4.62   -4.62  CaSO4:2H2O
-  H2(g)           -32.05    -35.18   -3.14  H2
+  H2(g)           -32.05    -35.19   -3.14  H2
   H2O(g)           -0.94     -0.00    0.94  H2O
   H2S(g)         -105.33   -113.25   -7.91  H2S
   O2(g)           -11.82    -14.84   -3.03  O2
@@ -2211,18 +2212,18 @@ Gypsum            0.00    -4.62     -4.62    1.000e+00   1.985e+00   9.852e-01
 
                                        pH  =   6.762      Charge balance
                                        pe  =  -1.655      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  50°C)  = 3473
-                          Density (g/cm³)  =   0.99006
-                               Volume (L)  =   0.97622
-                        Viscosity (mPa s)  =   0.55292
+      Specific Conductance (µS/cm,  50°C)  = 3970
+                          Density (g/cm³)  =   0.99000
+                               Volume (L)  =   0.97627
+                        Viscosity (mPa s)  =   0.55180
                         Activity of water  =   1.000
                  Ionic strength (mol/kgw)  =   4.115e-02
                        Mass of water (kg)  =   9.645e-01
                  Total alkalinity (eq/kg)  =   1.261e-09
                          Temperature (°C)  =  50.00
-                  Electrical balance (eq)  =  -1.217e-09
+                  Electrical balance (eq)  =  -1.216e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  48
+                               Iterations  =  44
                                   Total H  = 1.070716e+02
                                   Total O  = 5.359489e+01
 
@@ -2239,17 +2240,17 @@ Ca            1.532e-02
    CaSO4           5.036e-03   5.084e-03    -2.298    -2.294     0.004      8.19
    CaHSO4+         1.068e-08   8.808e-09    -7.972    -8.055    -0.084     (0)  
    CaOH+           5.761e-09   4.752e-09    -8.240    -8.323    -0.084     (0)  
-H(0)          6.798e-14
-   H2              3.399e-14   3.432e-14   -13.469   -13.465     0.004     28.59
+H(0)          6.797e-14
+   H2              3.399e-14   3.431e-14   -13.469   -13.465     0.004     28.59
 O(0)          0.000e+00
-   O2              0.000e+00   0.000e+00   -58.012   -58.007     0.004     31.92
-S(-2)         4.156e-20
-   HS-             2.472e-20   2.020e-20   -19.607   -19.695    -0.088     21.34
-   H2S             1.684e-20   1.700e-20   -19.774   -19.770     0.004     40.92
-   S-2             1.446e-25   6.853e-26   -24.840   -25.164    -0.324     (0)  
+   O2              0.000e+00   0.000e+00   -58.011   -58.007     0.004     31.92
+S(-2)         4.152e-20
+   HS-             2.470e-20   2.018e-20   -19.607   -19.695    -0.088     21.34
+   H2S             1.682e-20   1.698e-20   -19.774   -19.770     0.004     40.92
+   S-2             1.445e-25   6.847e-26   -24.840   -25.164    -0.324     (0)  
    (H2S)2          0.000e+00   0.000e+00   -40.597   -40.593     0.004     28.78
 S(6)          1.532e-02
-   SO4-2           1.029e-02   4.856e-03    -1.988    -2.314    -0.326     16.82
+   SO4-2           1.029e-02   4.856e-03    -1.988    -2.314    -0.326     22.41
    CaSO4           5.036e-03   5.084e-03    -2.298    -2.294     0.004      8.19
    HSO4-           1.793e-07   1.479e-07    -6.746    -6.830    -0.084     41.46
    CaHSO4+         1.068e-08   8.808e-09    -7.972    -8.055    -0.084     (0)  
@@ -2264,7 +2265,7 @@ S(6)          1.532e-02
   H2O(g)           -0.92     -0.00    0.92  H2O
   H2S(g)          -18.54    -26.46   -7.91  H2S
   O2(g)           -54.98    -58.01   -3.03  O2
-  Sulfur          -13.90     -9.55    4.34  S
+  Sulfur          -13.90     -9.56    4.34  S
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -2293,19 +2294,19 @@ Gypsum            0.00    -4.62     -4.62    1.000e+00   1.985e+00   9.852e-01
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.752      Charge balance
-                                       pe  =   9.078      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  51°C)  = 3517
-                          Density (g/cm³)  =   0.98960
-                               Volume (L)  =   0.97667
-                        Viscosity (mPa s)  =   0.54376
+                                       pe  =  -2.096      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm,  51°C)  = 4025
+                          Density (g/cm³)  =   0.98954
+                               Volume (L)  =   0.97672
+                        Viscosity (mPa s)  =   0.54265
                         Activity of water  =   1.000
                  Ionic strength (mol/kgw)  =   4.105e-02
                        Mass of water (kg)  =   9.645e-01
                  Total alkalinity (eq/kg)  =   1.261e-09
                          Temperature (°C)  =  51.00
-                  Electrical balance (eq)  =  -1.217e-09
+                  Electrical balance (eq)  =  -1.208e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  17
+                               Iterations  =  47
                                   Total H  = 1.070714e+02
                                   Total O  = 5.359474e+01
 
@@ -2322,17 +2323,17 @@ Ca            1.530e-02
    CaSO4           5.036e-03   5.083e-03    -2.298    -2.294     0.004      8.21
    CaHSO4+         1.115e-08   9.194e-09    -7.953    -8.036    -0.084     (0)  
    CaOH+           5.608e-09   4.625e-09    -8.251    -8.335    -0.084     (0)  
-H(0)          2.423e-35
-   H2              1.212e-35   1.223e-35   -34.917   -34.912     0.004     28.59
-O(0)          2.880e-15
-   O2              1.440e-15   1.454e-15   -14.842   -14.838     0.004     31.97
-S(-2)         0.000e+00
-   HS-             0.000e+00   0.000e+00  -105.501  -105.588    -0.088     21.34
-   H2S             0.000e+00   0.000e+00  -105.665  -105.661     0.004     41.06
-   S-2             0.000e+00   0.000e+00  -110.718  -111.043    -0.325     (0)  
-   (H2S)2          0.000e+00   0.000e+00  -212.371  -212.367     0.004     28.72
+H(0)          5.384e-13
+   H2              2.692e-13   2.718e-13   -12.570   -12.566     0.004     28.59
+O(0)          0.000e+00
+   O2              0.000e+00   0.000e+00   -59.535   -59.531     0.004     31.97
+S(-2)         1.297e-16
+   HS-             7.693e-17   6.285e-17   -16.114   -16.202    -0.088     21.34
+   H2S             5.273e-17   5.323e-17   -16.278   -16.274     0.004     41.06
+   S-2             4.659e-22   2.206e-22   -21.332   -21.656    -0.325     (0)  
+   (H2S)2          2.524e-34   2.548e-34   -33.598   -33.594     0.004     28.72
 S(6)          1.530e-02
-   SO4-2           1.026e-02   4.841e-03    -1.989    -2.315    -0.326     16.81
+   SO4-2           1.026e-02   4.841e-03    -1.989    -2.315    -0.326     22.40
    CaSO4           5.036e-03   5.083e-03    -2.298    -2.294     0.004      8.21
    HSO4-           1.879e-07   1.549e-07    -6.726    -6.810    -0.084     41.48
    CaHSO4+         1.115e-08   9.194e-09    -7.953    -8.036    -0.084     (0)  
@@ -2343,11 +2344,11 @@ S(6)          1.530e-02
 
   Anhydrite        -0.03     -4.62   -4.59  CaSO4
   Gypsum            0.00     -4.62   -4.62  CaSO4:2H2O
-  H2(g)           -31.78    -34.91   -3.14  H2
+  H2(g)            -9.43    -12.57   -3.14  H2
   H2O(g)           -0.89     -0.00    0.89  H2O
-  H2S(g)         -104.43   -112.34   -7.91  H2S
-  O2(g)           -11.80    -14.84   -3.03  O2
-  Sulfur          -78.32    -74.00    4.32  S
+  H2S(g)          -15.04    -22.95   -7.91  H2S
+  O2(g)           -56.50    -59.53   -3.03  O2
+  Sulfur          -11.28     -6.96    4.32  S
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -2377,10 +2378,10 @@ Gypsum            0.00    -4.63     -4.63    1.000e+00   1.985e+00   9.853e-01
 
                                        pH  =   6.742      Charge balance
                                        pe  =   9.047      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  52°C)  = 3560
-                          Density (g/cm³)  =   0.98913
-                               Volume (L)  =   0.97712
-                        Viscosity (mPa s)  =   0.53485
+      Specific Conductance (µS/cm,  52°C)  = 4079
+                          Density (g/cm³)  =   0.98908
+                               Volume (L)  =   0.97718
+                        Viscosity (mPa s)  =   0.53376
                         Activity of water  =   1.000
                  Ionic strength (mol/kgw)  =   4.094e-02
                        Mass of water (kg)  =   9.645e-01
@@ -2405,17 +2406,17 @@ Ca            1.527e-02
    CaSO4           5.034e-03   5.082e-03    -2.298    -2.294     0.004      8.23
    CaHSO4+         1.163e-08   9.594e-09    -7.934    -8.018    -0.084     (0)  
    CaOH+           5.460e-09   4.503e-09    -8.263    -8.347    -0.084     (0)  
-H(0)          2.901e-35
-   H2              1.451e-35   1.464e-35   -34.838   -34.834     0.004     28.59
-O(0)          3.761e-15
-   O2              1.880e-15   1.898e-15   -14.726   -14.722     0.004     32.02
+H(0)          2.900e-35
+   H2              1.450e-35   1.464e-35   -34.839   -34.835     0.004     28.59
+O(0)          3.763e-15
+   O2              1.882e-15   1.899e-15   -14.725   -14.721     0.004     32.02
 S(-2)         0.000e+00
-   HS-             0.000e+00   0.000e+00  -105.289  -105.377    -0.088     21.34
-   H2S             0.000e+00   0.000e+00  -105.450  -105.446     0.004     41.20
-   S-2             0.000e+00   0.000e+00  -110.492  -110.817    -0.325     (0)  
-   (H2S)2          0.000e+00   0.000e+00  -211.936  -211.932     0.004     28.65
+   HS-             0.000e+00   0.000e+00  -105.290  -105.378    -0.088     21.34
+   H2S             0.000e+00   0.000e+00  -105.451  -105.447     0.004     41.20
+   S-2             0.000e+00   0.000e+00  -110.493  -110.818    -0.325     (0)  
+   (H2S)2          0.000e+00   0.000e+00  -211.937  -211.933     0.004     28.65
 S(6)          1.527e-02
-   SO4-2           1.023e-02   4.825e-03    -1.990    -2.317    -0.327     16.80
+   SO4-2           1.023e-02   4.825e-03    -1.990    -2.317    -0.327     22.38
    CaSO4           5.034e-03   5.082e-03    -2.298    -2.294     0.004      8.23
    HSO4-           1.967e-07   1.622e-07    -6.706    -6.790    -0.084     41.50
    CaHSO4+         1.163e-08   9.594e-09    -7.934    -8.018    -0.084     (0)  
@@ -2428,7 +2429,7 @@ S(6)          1.527e-02
   Gypsum            0.00     -4.63   -4.63  CaSO4:2H2O
   H2(g)           -31.70    -34.83   -3.14  H2
   H2O(g)           -0.87     -0.00    0.87  H2O
-  H2S(g)         -104.20   -112.12   -7.91  H2S
+  H2S(g)         -104.21   -112.12   -7.91  H2S
   O2(g)           -11.68    -14.72   -3.04  O2
   Sulfur          -78.17    -73.87    4.30  S
 
@@ -2460,10 +2461,10 @@ Gypsum            0.00    -4.63     -4.63    1.000e+00   1.985e+00   9.853e-01
 
                                        pH  =   6.732      Charge balance
                                        pe  =   8.915      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  53°C)  = 3602
-                          Density (g/cm³)  =   0.98866
-                               Volume (L)  =   0.97759
-                        Viscosity (mPa s)  =   0.52617
+      Specific Conductance (µS/cm,  53°C)  = 4134
+                          Density (g/cm³)  =   0.98860
+                               Volume (L)  =   0.97764
+                        Viscosity (mPa s)  =   0.52510
                         Activity of water  =   1.000
                  Ionic strength (mol/kgw)  =   4.083e-02
                        Mass of water (kg)  =   9.645e-01
@@ -2488,17 +2489,17 @@ Ca            1.524e-02
    CaSO4           5.031e-03   5.078e-03    -2.298    -2.294     0.004      8.25
    CaHSO4+         1.214e-08   1.001e-08    -7.916    -8.000    -0.084     (0)  
    CaOH+           5.318e-09   4.384e-09    -8.274    -8.358    -0.084     (0)  
-H(0)          5.522e-35
-   H2              2.761e-35   2.787e-35   -34.559   -34.555     0.004     28.59
-O(0)          1.936e-15
-   O2              9.678e-16   9.770e-16   -15.014   -15.010     0.004     32.07
+H(0)          5.523e-35
+   H2              2.761e-35   2.788e-35   -34.559   -34.555     0.004     28.59
+O(0)          1.935e-15
+   O2              9.674e-16   9.766e-16   -15.014   -15.010     0.004     32.07
 S(-2)         0.000e+00
    HS-             0.000e+00   0.000e+00  -104.272  -104.360    -0.088     21.34
    H2S             0.000e+00   0.000e+00  -104.430  -104.426     0.004     41.34
-   S-2             0.000e+00   0.000e+00  -109.460  -109.785    -0.325     (0)  
-   (H2S)2          0.000e+00   0.000e+00  -209.889  -209.885     0.004     28.59
+   S-2             0.000e+00   0.000e+00  -109.459  -109.785    -0.325     (0)  
+   (H2S)2          0.000e+00   0.000e+00  -209.888  -209.884     0.004     28.59
 S(6)          1.524e-02
-   SO4-2           1.021e-02   4.808e-03    -1.991    -2.318    -0.327     16.78
+   SO4-2           1.021e-02   4.808e-03    -1.991    -2.318    -0.327     22.36
    CaSO4           5.031e-03   5.078e-03    -2.298    -2.294     0.004      8.25
    HSO4-           2.059e-07   1.698e-07    -6.686    -6.770    -0.084     41.52
    CaHSO4+         1.214e-08   1.001e-08    -7.916    -8.000    -0.084     (0)  
@@ -2543,18 +2544,18 @@ Gypsum            0.00    -4.63     -4.63    1.000e+00   1.985e+00   9.853e-01
 
                                        pH  =   6.722      Charge balance
                                        pe  =  -1.622      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  54°C)  = 3644
-                          Density (g/cm³)  =   0.98818
-                               Volume (L)  =   0.97806
-                        Viscosity (mPa s)  =   0.51773
+      Specific Conductance (µS/cm,  54°C)  = 4187
+                          Density (g/cm³)  =   0.98812
+                               Volume (L)  =   0.97811
+                        Viscosity (mPa s)  =   0.51666
                         Activity of water  =   1.000
                  Ionic strength (mol/kgw)  =   4.071e-02
                        Mass of water (kg)  =   9.645e-01
                  Total alkalinity (eq/kg)  =   1.261e-09
                          Temperature (°C)  =  54.00
-                  Electrical balance (eq)  =  -1.217e-09
+                  Electrical balance (eq)  =  -1.216e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  47
+                               Iterations  =  53
                                   Total H  = 1.070711e+02
                                   Total O  = 5.359420e+01
 
@@ -2576,12 +2577,12 @@ H(0)          6.798e-14
 O(0)          0.000e+00
    O2              0.000e+00   0.000e+00   -56.926   -56.922     0.004     32.11
 S(-2)         1.656e-20
-   HS-             9.742e-21   7.955e-21   -20.011   -20.099    -0.088     21.34
-   H2S             6.815e-21   6.879e-21   -20.167   -20.162     0.004     41.47
-   S-2             6.549e-26   3.095e-26   -25.184   -25.509    -0.326     (0)  
-   (H2S)2          0.000e+00   0.000e+00   -41.355   -41.350     0.004     28.52
+   HS-             9.743e-21   7.956e-21   -20.011   -20.099    -0.088     21.34
+   H2S             6.816e-21   6.880e-21   -20.166   -20.162     0.004     41.47
+   S-2             6.550e-26   3.095e-26   -25.184   -25.509    -0.326     (0)  
+   (H2S)2          0.000e+00   0.000e+00   -41.354   -41.350     0.004     28.52
 S(6)          1.520e-02
-   SO4-2           1.018e-02   4.791e-03    -1.992    -2.320    -0.327     16.76
+   SO4-2           1.018e-02   4.791e-03    -1.992    -2.320    -0.327     22.34
    CaSO4           5.027e-03   5.074e-03    -2.299    -2.295     0.004      8.27
    HSO4-           2.155e-07   1.777e-07    -6.666    -6.750    -0.084     41.53
    CaHSO4+         1.266e-08   1.043e-08    -7.898    -7.982    -0.084     (0)  
@@ -2626,10 +2627,10 @@ Gypsum           -0.01    -4.64     -4.63    1.000e+00           0  -1.000e+00
 
                                        pH  =   6.711      Charge balance
                                        pe  =   8.832      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  55°C)  = 3653
-                          Density (g/cm³)  =   0.98767
-                               Volume (L)  =   1.05111
-                        Viscosity (mPa s)  =   0.50945
+      Specific Conductance (µS/cm,  55°C)  = 4201
+                          Density (g/cm³)  =   0.98762
+                               Volume (L)  =   1.05117
+                        Viscosity (mPa s)  =   0.50842
                         Activity of water  =   1.000
                  Ionic strength (mol/kgw)  =   4.020e-02
                        Mass of water (kg)  =   1.036e+00
@@ -2654,17 +2655,17 @@ Ca            1.500e-02
    CaSO4           4.953e-03   4.999e-03    -2.305    -2.301     0.004      8.29
    CaHSO4+         1.303e-08   1.074e-08    -7.885    -7.969    -0.084     (0)  
    CaOH+           5.000e-09   4.123e-09    -8.301    -8.385    -0.084     (0)  
-H(0)          8.743e-35
-   H2              4.372e-35   4.412e-35   -34.359   -34.355     0.004     28.58
-O(0)          2.654e-15
-   O2              1.327e-15   1.339e-15   -14.877   -14.873     0.004     32.16
+H(0)          8.750e-35
+   H2              4.375e-35   4.416e-35   -34.359   -34.355     0.004     28.58
+O(0)          2.650e-15
+   O2              1.325e-15   1.337e-15   -14.878   -14.874     0.004     32.16
 S(-2)         0.000e+00
-   HS-             0.000e+00   0.000e+00  -103.677  -103.764    -0.088     21.34
-   H2S             0.000e+00   0.000e+00  -103.828  -103.824     0.004     41.61
-   S-2             0.000e+00   0.000e+00  -108.836  -109.160    -0.325     (0)  
-   (H2S)2          0.000e+00   0.000e+00  -208.670  -208.666     0.004     28.46
+   HS-             0.000e+00   0.000e+00  -103.675  -103.763    -0.088     21.34
+   H2S             0.000e+00   0.000e+00  -103.826  -103.822     0.004     41.61
+   S-2             0.000e+00   0.000e+00  -108.834  -109.159    -0.325     (0)  
+   (H2S)2          0.000e+00   0.000e+00  -208.667  -208.663     0.004     28.46
 S(6)          1.500e-02
-   SO4-2           1.005e-02   4.742e-03    -1.998    -2.324    -0.326     16.73
+   SO4-2           1.005e-02   4.742e-03    -1.998    -2.324    -0.326     22.28
    CaSO4           4.953e-03   4.999e-03    -2.305    -2.301     0.004      8.29
    HSO4-           2.242e-07   1.849e-07    -6.649    -6.733    -0.084     41.54
    CaHSO4+         1.303e-08   1.074e-08    -7.885    -7.969    -0.084     (0)  
@@ -2675,10 +2676,10 @@ S(6)          1.500e-02
 
   Anhydrite         0.00     -4.64   -4.64  CaSO4
   Gypsum           -0.01     -4.64   -4.63  CaSO4:2H2O
-  H2(g)           -31.22    -34.36   -3.14  H2
+  H2(g)           -31.22    -34.35   -3.14  H2
   H2O(g)           -0.81     -0.00    0.81  H2O
-  H2S(g)         -102.56   -110.48   -7.92  H2S
-  O2(g)           -11.82    -14.87   -3.05  O2
+  H2S(g)         -102.56   -110.47   -7.92  H2S
+  O2(g)           -11.83    -14.87   -3.05  O2
   Sulfur          -76.98    -72.74    4.25  S
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
@@ -2708,11 +2709,11 @@ Gypsum           -0.02    -4.65     -4.64    1.000e+00           0  -1.000e+00
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.700      Charge balance
-                                       pe  =   8.775      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  56°C)  = 3641
-                          Density (g/cm³)  =   0.98714
-                               Volume (L)  =   1.05163
-                        Viscosity (mPa s)  =   0.50137
+                                       pe  =   8.805      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm,  56°C)  = 4190
+                          Density (g/cm³)  =   0.98709
+                               Volume (L)  =   1.05168
+                        Viscosity (mPa s)  =   0.50037
                         Activity of water  =   1.000
                  Ionic strength (mol/kgw)  =   3.946e-02
                        Mass of water (kg)  =   1.036e+00
@@ -2737,17 +2738,17 @@ Ca            1.470e-02
    CaSO4           4.838e-03   4.882e-03    -2.315    -2.311     0.004      8.31
    CaHSO4+         1.330e-08   1.098e-08    -7.876    -7.960    -0.083     (0)  
    CaOH+           4.799e-09   3.961e-09    -8.319    -8.402    -0.083     (0)  
-H(0)          1.190e-34
-   H2              5.949e-35   6.003e-35   -34.226   -34.222     0.004     28.58
-O(0)          2.644e-15
-   O2              1.322e-15   1.334e-15   -14.879   -14.875     0.004     32.20
+H(0)          1.034e-34
+   H2              5.168e-35   5.215e-35   -34.287   -34.283     0.004     28.58
+O(0)          3.503e-15
+   O2              1.752e-15   1.768e-15   -14.757   -14.753     0.004     32.20
 S(-2)         0.000e+00
-   HS-             0.000e+00   0.000e+00  -103.245  -103.333    -0.087     21.34
-   H2S             0.000e+00   0.000e+00  -103.391  -103.387     0.004     41.74
-   S-2             0.000e+00   0.000e+00  -108.392  -108.715    -0.323     (0)  
-   (H2S)2          0.000e+00   0.000e+00  -207.791  -207.787     0.004     28.39
+   HS-             0.000e+00   0.000e+00  -103.490  -103.577    -0.087     21.34
+   H2S             0.000e+00   0.000e+00  -103.636  -103.632     0.004     41.74
+   S-2             0.000e+00   0.000e+00  -108.636  -108.959    -0.323     (0)  
+   (H2S)2          0.000e+00   0.000e+00  -208.280  -208.276     0.004     28.39
 S(6)          1.470e-02
-   SO4-2           9.866e-03   4.672e-03    -2.006    -2.330    -0.325     16.69
+   SO4-2           9.866e-03   4.672e-03    -2.006    -2.330    -0.325     22.21
    CaSO4           4.838e-03   4.882e-03    -2.315    -2.311     0.004      8.31
    HSO4-           2.323e-07   1.918e-07    -6.634    -6.717    -0.083     41.55
    CaHSO4+         1.330e-08   1.098e-08    -7.876    -7.960    -0.083     (0)  
@@ -2758,11 +2759,11 @@ S(6)          1.470e-02
 
   Anhydrite         0.00     -4.65   -4.65  CaSO4
   Gypsum           -0.02     -4.65   -4.64  CaSO4:2H2O
-  H2(g)           -31.08    -34.22   -3.14  H2
+  H2(g)           -31.14    -34.28   -3.14  H2
   H2O(g)           -0.79     -0.00    0.79  H2O
-  H2S(g)         -102.12   -110.03   -7.92  H2S
-  O2(g)           -11.82    -14.87   -3.05  O2
-  Sulfur          -76.66    -72.44    4.23  S
+  H2S(g)         -102.36   -110.28   -7.92  H2S
+  O2(g)           -11.70    -14.75   -3.05  O2
+  Sulfur          -76.85    -72.62    4.23  S
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -2791,11 +2792,11 @@ Gypsum           -0.03    -4.67     -4.64    1.000e+00           0  -1.000e+00
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.690      Charge balance
-                                       pe  =   8.718      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  57°C)  = 3628
-                          Density (g/cm³)  =   0.98661
-                               Volume (L)  =   1.05215
-                        Viscosity (mPa s)  =   0.49349
+                                       pe  =   8.748      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm,  57°C)  = 4178
+                          Density (g/cm³)  =   0.98656
+                               Volume (L)  =   1.05221
+                        Viscosity (mPa s)  =   0.49252
                         Activity of water  =   1.000
                  Ionic strength (mol/kgw)  =   3.874e-02
                        Mass of water (kg)  =   1.036e+00
@@ -2820,17 +2821,17 @@ Ca            1.441e-02
    CaSO4           4.725e-03   4.767e-03    -2.326    -2.322     0.004      8.32
    CaHSO4+         1.357e-08   1.121e-08    -7.868    -7.950    -0.083     (0)  
    CaOH+           4.607e-09   3.806e-09    -8.337    -8.419    -0.083     (0)  
-H(0)          1.607e-34
-   H2              8.034e-35   8.106e-35   -34.095   -34.091     0.004     28.58
-O(0)          2.663e-15
-   O2              1.332e-15   1.343e-15   -14.876   -14.872     0.004     32.25
+H(0)          1.400e-34
+   H2              7.001e-35   7.064e-35   -34.155   -34.151     0.004     28.58
+O(0)          3.507e-15
+   O2              1.754e-15   1.769e-15   -14.756   -14.752     0.004     32.25
 S(-2)         0.000e+00
-   HS-             0.000e+00   0.000e+00  -102.827  -102.913    -0.087     21.33
-   H2S             0.000e+00   0.000e+00  -102.968  -102.964     0.004     41.86
-   S-2             0.000e+00   0.000e+00  -107.961  -108.282    -0.321     (0)  
-   (H2S)2          0.000e+00   0.000e+00  -206.937  -206.934     0.004     28.32
+   HS-             0.000e+00   0.000e+00  -103.066  -103.153    -0.087     21.33
+   H2S             0.000e+00   0.000e+00  -103.207  -103.203     0.004     41.86
+   S-2             0.000e+00   0.000e+00  -108.200  -108.521    -0.321     (0)  
+   (H2S)2          0.000e+00   0.000e+00  -207.416  -207.412     0.004     28.32
 S(6)          1.441e-02
-   SO4-2           9.684e-03   4.603e-03    -2.014    -2.337    -0.323     16.65
+   SO4-2           9.684e-03   4.603e-03    -2.014    -2.337    -0.323     22.13
    CaSO4           4.725e-03   4.767e-03    -2.326    -2.322     0.004      8.32
    HSO4-           2.407e-07   1.989e-07    -6.619    -6.701    -0.083     41.56
    CaHSO4+         1.357e-08   1.121e-08    -7.868    -7.950    -0.083     (0)  
@@ -2841,11 +2842,11 @@ S(6)          1.441e-02
 
   Anhydrite         0.00     -4.67   -4.67  CaSO4
   Gypsum           -0.03     -4.67   -4.64  CaSO4:2H2O
-  H2(g)           -30.95    -34.09   -3.14  H2
+  H2(g)           -31.01    -34.15   -3.14  H2
   H2O(g)           -0.77     -0.00    0.77  H2O
-  H2S(g)         -101.69   -109.60   -7.92  H2S
-  O2(g)           -11.82    -14.87   -3.06  O2
-  Sulfur          -76.35    -72.15    4.21  S
+  H2S(g)         -101.93   -109.84   -7.92  H2S
+  O2(g)           -11.70    -14.75   -3.06  O2
+  Sulfur          -76.53    -72.33    4.21  S
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -2875,10 +2876,10 @@ Gypsum           -0.04    -4.68     -4.64    1.000e+00           0  -1.000e+00
 
                                        pH  =   6.679      Charge balance
                                        pe  =   8.661      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  58°C)  = 3614
-                          Density (g/cm³)  =   0.98607
-                               Volume (L)  =   1.05269
-                        Viscosity (mPa s)  =   0.48582
+      Specific Conductance (µS/cm,  58°C)  = 4165
+                          Density (g/cm³)  =   0.98602
+                               Volume (L)  =   1.05274
+                        Viscosity (mPa s)  =   0.48488
                         Activity of water  =   1.000
                  Ionic strength (mol/kgw)  =   3.802e-02
                        Mass of water (kg)  =   1.036e+00
@@ -2903,17 +2904,17 @@ Ca            1.412e-02
    CaSO4           4.613e-03   4.654e-03    -2.336    -2.332     0.004      8.34
    CaHSO4+         1.384e-08   1.144e-08    -7.859    -7.941    -0.082     (0)  
    CaOH+           4.424e-09   3.658e-09    -8.354    -8.437    -0.082     (0)  
-H(0)          2.181e-34
-   H2              1.091e-34   1.100e-34   -33.962   -33.959     0.004     28.58
-O(0)          2.646e-15
-   O2              1.323e-15   1.334e-15   -14.878   -14.875     0.004     32.29
+H(0)          2.180e-34
+   H2              1.090e-34   1.100e-34   -33.962   -33.959     0.004     28.58
+O(0)          2.648e-15
+   O2              1.324e-15   1.335e-15   -14.878   -14.874     0.004     32.29
 S(-2)         0.000e+00
-   HS-             0.000e+00   0.000e+00  -102.398  -102.485    -0.086     21.32
-   H2S             0.000e+00   0.000e+00  -102.534  -102.531     0.004     41.99
-   S-2             0.000e+00   0.000e+00  -107.520  -107.840    -0.320     (0)  
-   (H2S)2          0.000e+00   0.000e+00  -206.065  -206.061     0.004     28.25
+   HS-             0.000e+00   0.000e+00  -102.399  -102.485    -0.086     21.32
+   H2S             0.000e+00   0.000e+00  -102.535  -102.531     0.004     41.99
+   S-2             0.000e+00   0.000e+00  -107.521  -107.840    -0.320     (0)  
+   (H2S)2          0.000e+00   0.000e+00  -206.066  -206.062     0.004     28.25
 S(6)          1.412e-02
-   SO4-2           9.504e-03   4.535e-03    -2.022    -2.343    -0.321     16.61
+   SO4-2           9.504e-03   4.535e-03    -2.022    -2.343    -0.321     22.05
    CaSO4           4.613e-03   4.654e-03    -2.336    -2.332     0.004      8.34
    HSO4-           2.493e-07   2.061e-07    -6.603    -6.686    -0.082     41.57
    CaHSO4+         1.384e-08   1.144e-08    -7.859    -7.941    -0.082     (0)  
@@ -2958,10 +2959,10 @@ Gypsum           -0.04    -4.69     -4.65    1.000e+00           0  -1.000e+00
 
                                        pH  =   6.669      Charge balance
                                        pe  =   8.605      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  59°C)  = 3599
-                          Density (g/cm³)  =   0.98553
-                               Volume (L)  =   1.05323
-                        Viscosity (mPa s)  =   0.47834
+      Specific Conductance (µS/cm,  59°C)  = 4151
+                          Density (g/cm³)  =   0.98548
+                               Volume (L)  =   1.05328
+                        Viscosity (mPa s)  =   0.47744
                         Activity of water  =   1.000
                  Ionic strength (mol/kgw)  =   3.731e-02
                        Mass of water (kg)  =   1.036e+00
@@ -2986,17 +2987,17 @@ Ca            1.383e-02
    CaSO4           4.504e-03   4.543e-03    -2.346    -2.343     0.004      8.36
    CaHSO4+         1.411e-08   1.168e-08    -7.850    -7.932    -0.082     (0)  
    CaOH+           4.249e-09   3.517e-09    -8.372    -8.454    -0.082     (0)  
-H(0)          2.942e-34
-   H2              1.471e-34   1.484e-34   -33.832   -33.829     0.004     28.58
-O(0)          2.652e-15
-   O2              1.326e-15   1.338e-15   -14.877   -14.874     0.004     32.34
+H(0)          2.943e-34
+   H2              1.472e-34   1.484e-34   -33.832   -33.828     0.004     28.58
+O(0)          2.651e-15
+   O2              1.325e-15   1.337e-15   -14.878   -14.874     0.004     32.34
 S(-2)         0.000e+00
-   HS-             0.000e+00   0.000e+00  -101.981  -102.067    -0.086     21.31
-   H2S             0.000e+00   0.000e+00  -102.112  -102.108     0.004     42.11
+   HS-             0.000e+00   0.000e+00  -101.980  -102.066    -0.086     21.31
+   H2S             0.000e+00   0.000e+00  -102.111  -102.107     0.004     42.11
    S-2             0.000e+00   0.000e+00  -107.090  -107.408    -0.318     (0)  
-   (H2S)2          0.000e+00   0.000e+00  -205.213  -205.210     0.004     28.18
+   (H2S)2          0.000e+00   0.000e+00  -205.212  -205.208     0.004     28.18
 S(6)          1.383e-02
-   SO4-2           9.328e-03   4.468e-03    -2.030    -2.350    -0.320     16.56
+   SO4-2           9.328e-03   4.468e-03    -2.030    -2.350    -0.320     21.96
    CaSO4           4.504e-03   4.543e-03    -2.346    -2.343     0.004      8.36
    HSO4-           2.581e-07   2.137e-07    -6.588    -6.670    -0.082     41.58
    CaHSO4+         1.411e-08   1.168e-08    -7.850    -7.932    -0.082     (0)  
@@ -3009,7 +3010,7 @@ S(6)          1.383e-02
   Gypsum           -0.04     -4.69   -4.65  CaSO4:2H2O
   H2(g)           -30.69    -33.83   -3.14  H2
   H2O(g)           -0.73     -0.00    0.73  H2O
-  H2S(g)         -100.82   -108.74   -7.92  H2S
+  H2S(g)         -100.82   -108.73   -7.92  H2S
   O2(g)           -11.81    -14.87   -3.06  O2
   Sulfur          -75.73    -71.56    4.17  S
 
@@ -3040,11 +3041,11 @@ Gypsum           -0.05    -4.71     -4.65    1.000e+00           0  -1.000e+00
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.658      Charge balance
-                                       pe  =   8.548      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  60°C)  = 3584
-                          Density (g/cm³)  =   0.98498
-                               Volume (L)  =   1.05377
-                        Viscosity (mPa s)  =   0.47105
+                                       pe  =   8.549      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm,  60°C)  = 4137
+                          Density (g/cm³)  =   0.98493
+                               Volume (L)  =   1.05382
+                        Viscosity (mPa s)  =   0.47018
                         Activity of water  =   1.000
                  Ionic strength (mol/kgw)  =   3.662e-02
                        Mass of water (kg)  =   1.036e+00
@@ -3069,17 +3070,17 @@ Ca            1.355e-02
    CaSO4           4.397e-03   4.434e-03    -2.357    -2.353     0.004      8.37
    CaHSO4+         1.439e-08   1.192e-08    -7.842    -7.924    -0.082     (0)  
    CaOH+           4.081e-09   3.382e-09    -8.389    -8.471    -0.082     (0)  
-H(0)          3.973e-34
-   H2              1.986e-34   2.003e-34   -33.702   -33.698     0.004     28.58
-O(0)          2.644e-15
-   O2              1.322e-15   1.333e-15   -14.879   -14.875     0.004     32.38
+H(0)          3.967e-34
+   H2              1.983e-34   2.000e-34   -33.703   -33.699     0.004     28.58
+O(0)          2.652e-15
+   O2              1.326e-15   1.337e-15   -14.877   -14.874     0.004     32.38
 S(-2)         0.000e+00
-   HS-             0.000e+00   0.000e+00  -101.561  -101.646    -0.085     21.30
-   H2S             0.000e+00   0.000e+00  -101.687  -101.683     0.004     42.24
-   S-2             0.000e+00   0.000e+00  -106.658  -106.974    -0.317     (0)  
-   (H2S)2          0.000e+00   0.000e+00  -204.357  -204.354     0.004     28.10
+   HS-             0.000e+00   0.000e+00  -101.563  -101.649    -0.085     21.30
+   H2S             0.000e+00   0.000e+00  -101.689  -101.686     0.004     42.24
+   S-2             0.000e+00   0.000e+00  -106.660  -106.977    -0.317     (0)  
+   (H2S)2          0.000e+00   0.000e+00  -204.362  -204.359     0.004     28.10
 S(6)          1.355e-02
-   SO4-2           9.154e-03   4.402e-03    -2.038    -2.356    -0.318     16.50
+   SO4-2           9.154e-03   4.402e-03    -2.038    -2.356    -0.318     21.87
    CaSO4           4.397e-03   4.434e-03    -2.357    -2.353     0.004      8.37
    HSO4-           2.672e-07   2.214e-07    -6.573    -6.655    -0.082     41.58
    CaHSO4+         1.439e-08   1.192e-08    -7.842    -7.924    -0.082     (0)  
@@ -3092,8 +3093,8 @@ S(6)          1.355e-02
   Gypsum           -0.05     -4.71   -4.65  CaSO4:2H2O
   H2(g)           -30.56    -33.70   -3.14  H2
   H2O(g)           -0.71     -0.00    0.71  H2O
-  H2S(g)         -100.39   -108.30   -7.92  H2S
-  O2(g)           -11.81    -14.88   -3.06  O2
+  H2S(g)         -100.39   -108.31   -7.92  H2S
+  O2(g)           -11.81    -14.87   -3.06  O2
   Sulfur          -75.42    -71.27    4.15  S
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
@@ -3124,10 +3125,10 @@ Gypsum           -0.06    -4.72     -4.66    1.000e+00           0  -1.000e+00
 
                                        pH  =   6.648      Charge balance
                                        pe  =   8.493      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  61°C)  = 3568
-                          Density (g/cm³)  =   0.98442
-                               Volume (L)  =   1.05433
-                        Viscosity (mPa s)  =   0.46394
+      Specific Conductance (µS/cm,  61°C)  = 4121
+                          Density (g/cm³)  =   0.98438
+                               Volume (L)  =   1.05438
+                        Viscosity (mPa s)  =   0.46310
                         Activity of water  =   1.000
                  Ionic strength (mol/kgw)  =   3.594e-02
                        Mass of water (kg)  =   1.036e+00
@@ -3152,17 +3153,17 @@ Ca            1.328e-02
    CaSO4           4.291e-03   4.327e-03    -2.367    -2.364     0.004      8.39
    CaHSO4+         1.466e-08   1.216e-08    -7.834    -7.915    -0.081     (0)  
    CaOH+           3.922e-09   3.252e-09    -8.407    -8.488    -0.081     (0)  
-H(0)          5.318e-34
-   H2              2.659e-34   2.681e-34   -33.575   -33.572     0.004     28.58
-O(0)          2.672e-15
-   O2              1.336e-15   1.347e-15   -14.874   -14.871     0.004     32.42
+H(0)          5.333e-34
+   H2              2.666e-34   2.688e-34   -33.574   -33.571     0.004     28.58
+O(0)          2.658e-15
+   O2              1.329e-15   1.340e-15   -14.877   -14.873     0.004     32.42
 S(-2)         0.000e+00
-   HS-             0.000e+00   0.000e+00  -101.156  -101.240    -0.085     21.29
-   H2S             0.000e+00   0.000e+00  -101.276  -101.273     0.004     42.36
-   S-2             0.000e+00   0.000e+00  -106.240  -106.555    -0.315     (0)  
-   (H2S)2          0.000e+00   0.000e+00  -203.530  -203.527     0.004     28.03
+   HS-             0.000e+00   0.000e+00  -101.151  -101.236    -0.085     21.29
+   H2S             0.000e+00   0.000e+00  -101.271  -101.268     0.004     42.36
+   S-2             0.000e+00   0.000e+00  -106.235  -106.550    -0.315     (0)  
+   (H2S)2          0.000e+00   0.000e+00  -203.521  -203.517     0.004     28.03
 S(6)          1.328e-02
-   SO4-2           8.984e-03   4.336e-03    -2.047    -2.363    -0.316     16.45
+   SO4-2           8.984e-03   4.336e-03    -2.047    -2.363    -0.316     21.78
    CaSO4           4.291e-03   4.327e-03    -2.367    -2.364     0.004      8.39
    HSO4-           2.766e-07   2.294e-07    -6.558    -6.639    -0.081     41.59
    CaHSO4+         1.466e-08   1.216e-08    -7.834    -7.915    -0.081     (0)  
@@ -3175,8 +3176,8 @@ S(6)          1.328e-02
   Gypsum           -0.06     -4.72   -4.66  CaSO4:2H2O
   H2(g)           -30.43    -33.57   -3.14  H2
   H2O(g)           -0.69     -0.00    0.69  H2O
-  H2S(g)          -99.97   -107.89   -7.92  H2S
-  O2(g)           -11.80    -14.87   -3.07  O2
+  H2S(g)          -99.96   -107.88   -7.92  H2S
+  O2(g)           -11.81    -14.87   -3.07  O2
   Sulfur          -75.12    -70.99    4.13  S
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
@@ -3206,11 +3207,11 @@ Gypsum           -0.07    -4.73     -4.66    1.000e+00           0  -1.000e+00
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.638      Charge balance
-                                       pe  =   8.437      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  62°C)  = 3552
-                          Density (g/cm³)  =   0.98387
-                               Volume (L)  =   1.05489
-                        Viscosity (mPa s)  =   0.45701
+                                       pe  =   8.491      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm,  62°C)  = 4105
+                          Density (g/cm³)  =   0.98382
+                               Volume (L)  =   1.05493
+                        Viscosity (mPa s)  =   0.45620
                         Activity of water  =   1.000
                  Ionic strength (mol/kgw)  =   3.526e-02
                        Mass of water (kg)  =   1.036e+00
@@ -3235,17 +3236,17 @@ Ca            1.300e-02
    CaSO4           4.188e-03   4.222e-03    -2.378    -2.375     0.004      8.41
    CaHSO4+         1.494e-08   1.240e-08    -7.826    -7.906    -0.081     (0)  
    CaOH+           3.769e-09   3.128e-09    -8.424    -8.505    -0.081     (0)  
-H(0)          7.178e-34
-   H2              3.589e-34   3.618e-34   -33.445   -33.441     0.004     28.58
-O(0)          2.647e-15
-   O2              1.323e-15   1.334e-15   -14.878   -14.875     0.004     32.47
+H(0)          5.591e-34
+   H2              2.795e-34   2.818e-34   -33.554   -33.550     0.004     28.58
+O(0)          4.363e-15
+   O2              2.181e-15   2.199e-15   -14.661   -14.658     0.004     32.47
 S(-2)         0.000e+00
-   HS-             0.000e+00   0.000e+00  -100.735  -100.820    -0.084     21.28
-   H2S             0.000e+00   0.000e+00  -100.851  -100.847     0.004     42.48
-   S-2             0.000e+00   0.000e+00  -105.808  -106.121    -0.313     (0)  
-   (H2S)2          0.000e+00   0.000e+00  -202.673  -202.670     0.004     27.96
+   HS-             0.000e+00   0.000e+00  -101.169  -101.254    -0.084     21.28
+   H2S             0.000e+00   0.000e+00  -101.285  -101.281     0.004     42.48
+   S-2             0.000e+00   0.000e+00  -106.242  -106.555    -0.313     (0)  
+   (H2S)2          0.000e+00   0.000e+00  -203.542  -203.538     0.004     27.96
 S(6)          1.300e-02
-   SO4-2           8.816e-03   4.271e-03    -2.055    -2.369    -0.315     16.39
+   SO4-2           8.816e-03   4.271e-03    -2.055    -2.369    -0.315     21.69
    CaSO4           4.188e-03   4.222e-03    -2.378    -2.375     0.004      8.41
    HSO4-           2.862e-07   2.376e-07    -6.543    -6.624    -0.081     41.59
    CaHSO4+         1.494e-08   1.240e-08    -7.826    -7.906    -0.081     (0)  
@@ -3256,11 +3257,11 @@ S(6)          1.300e-02
 
   Anhydrite         0.00     -4.73   -4.73  CaSO4
   Gypsum           -0.07     -4.73   -4.66  CaSO4:2H2O
-  H2(g)           -30.30    -33.44   -3.14  H2
+  H2(g)           -30.41    -33.55   -3.14  H2
   H2O(g)           -0.67     -0.00    0.67  H2O
-  H2S(g)          -99.54   -107.46   -7.92  H2S
-  O2(g)           -11.80    -14.87   -3.07  O2
-  Sulfur          -74.81    -70.70    4.11  S
+  H2S(g)          -99.97   -107.89   -7.92  H2S
+  O2(g)           -11.59    -14.66   -3.07  O2
+  Sulfur          -75.14    -71.02    4.11  S
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -3290,10 +3291,10 @@ Gypsum           -0.08    -4.75     -4.66    1.000e+00           0  -1.000e+00
 
                                        pH  =   6.628      Charge balance
                                        pe  =   8.383      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  63°C)  = 3535
-                          Density (g/cm³)  =   0.98330
-                               Volume (L)  =   1.05545
-                        Viscosity (mPa s)  =   0.45025
+      Specific Conductance (µS/cm,  63°C)  = 4087
+                          Density (g/cm³)  =   0.98326
+                               Volume (L)  =   1.05550
+                        Viscosity (mPa s)  =   0.44947
                         Activity of water  =   1.000
                  Ionic strength (mol/kgw)  =   3.460e-02
                        Mass of water (kg)  =   1.036e+00
@@ -3324,11 +3325,11 @@ O(0)          2.681e-15
    O2              1.340e-15   1.351e-15   -14.873   -14.869     0.003     32.51
 S(-2)         0.000e+00
    HS-             0.000e+00   0.000e+00  -100.337  -100.421    -0.084     21.27
-   H2S             0.000e+00   0.000e+00  -100.447  -100.443     0.003     42.59
+   H2S             0.000e+00   0.000e+00  -100.447  -100.444     0.003     42.59
    S-2             0.000e+00   0.000e+00  -105.397  -105.709    -0.312     (0)  
-   (H2S)2          0.000e+00   0.000e+00  -201.860  -201.857     0.003     27.88
+   (H2S)2          0.000e+00   0.000e+00  -201.861  -201.857     0.003     27.88
 S(6)          1.274e-02
-   SO4-2           8.650e-03   4.207e-03    -2.063    -2.376    -0.313     16.33
+   SO4-2           8.650e-03   4.207e-03    -2.063    -2.376    -0.313     21.59
    CaSO4           4.086e-03   4.119e-03    -2.389    -2.385     0.003      8.42
    HSO4-           2.961e-07   2.460e-07    -6.529    -6.609    -0.080     41.59
    CaHSO4+         1.522e-08   1.265e-08    -7.818    -7.898    -0.080     (0)  
@@ -3373,10 +3374,10 @@ Gypsum           -0.09    -4.76     -4.67    1.000e+00           0  -1.000e+00
 
                                        pH  =   6.618      Charge balance
                                        pe  =   8.328      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  64°C)  = 3517
-                          Density (g/cm³)  =   0.98273
-                               Volume (L)  =   1.05603
-                        Viscosity (mPa s)  =   0.44366
+      Specific Conductance (µS/cm,  64°C)  = 4069
+                          Density (g/cm³)  =   0.98269
+                               Volume (L)  =   1.05607
+                        Viscosity (mPa s)  =   0.44290
                         Activity of water  =   1.000
                  Ionic strength (mol/kgw)  =   3.395e-02
                        Mass of water (kg)  =   1.036e+00
@@ -3411,7 +3412,7 @@ S(-2)         0.000e+00
    S-2             0.000e+00   0.000e+00  -104.977  -105.287    -0.310     (0)  
    (H2S)2          0.000e+00   0.000e+00  -201.028  -201.025     0.003     27.81
 S(6)          1.247e-02
-   SO4-2           8.488e-03   4.143e-03    -2.071    -2.383    -0.311     16.26
+   SO4-2           8.488e-03   4.143e-03    -2.071    -2.383    -0.311     21.50
    CaSO4           3.986e-03   4.018e-03    -2.399    -2.396     0.003      8.44
    HSO4-           3.062e-07   2.547e-07    -6.514    -6.594    -0.080     41.59
    CaHSO4+         1.550e-08   1.289e-08    -7.810    -7.890    -0.080     (0)  
@@ -3456,10 +3457,10 @@ Gypsum           -0.10    -4.77     -4.67    1.000e+00           0  -1.000e+00
 
                                        pH  =   6.608      Charge balance
                                        pe  =   8.273      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  65°C)  = 3499
-                          Density (g/cm³)  =   0.98216
-                               Volume (L)  =   1.05661
-                        Viscosity (mPa s)  =   0.43723
+      Specific Conductance (µS/cm,  65°C)  = 4051
+                          Density (g/cm³)  =   0.98212
+                               Volume (L)  =   1.05665
+                        Viscosity (mPa s)  =   0.43649
                         Activity of water  =   1.000
                  Ionic strength (mol/kgw)  =   3.331e-02
                        Mass of water (kg)  =   1.036e+00
@@ -3484,17 +3485,17 @@ Ca            1.222e-02
    CaSO4           3.888e-03   3.918e-03    -2.410    -2.407     0.003      8.45
    CaHSO4+         1.578e-08   1.314e-08    -7.802    -7.881    -0.080     (0)  
    CaOH+           3.350e-09   2.789e-09    -8.475    -8.555    -0.080     (0)  
-H(0)          1.712e-33
-   H2              8.558e-34   8.624e-34   -33.068   -33.064     0.003     28.58
-O(0)          2.679e-15
-   O2              1.339e-15   1.350e-15   -14.873   -14.870     0.003     32.59
+H(0)          1.710e-33
+   H2              8.551e-34   8.617e-34   -33.068   -33.065     0.003     28.58
+O(0)          2.683e-15
+   O2              1.342e-15   1.352e-15   -14.872   -14.869     0.003     32.59
 S(-2)         0.000e+00
-   HS-             0.000e+00   0.000e+00   -99.525   -99.608    -0.083     21.24
-   H2S             0.000e+00   0.000e+00   -99.624   -99.621     0.003     42.82
-   S-2             0.000e+00   0.000e+00  -104.561  -104.869    -0.308     (0)  
-   (H2S)2          0.000e+00   0.000e+00  -200.205  -200.201     0.003     27.73
+   HS-             0.000e+00   0.000e+00   -99.527   -99.610    -0.083     21.24
+   H2S             0.000e+00   0.000e+00   -99.626   -99.623     0.003     42.82
+   S-2             0.000e+00   0.000e+00  -104.562  -104.871    -0.308     (0)  
+   (H2S)2          0.000e+00   0.000e+00  -200.207  -200.204     0.003     27.73
 S(6)          1.222e-02
-   SO4-2           8.328e-03   4.080e-03    -2.079    -2.389    -0.310     16.19
+   SO4-2           8.328e-03   4.080e-03    -2.079    -2.389    -0.310     21.40
    CaSO4           3.888e-03   3.918e-03    -2.410    -2.407     0.003      8.45
    HSO4-           3.167e-07   2.636e-07    -6.499    -6.579    -0.080     41.59
    CaHSO4+         1.578e-08   1.314e-08    -7.802    -7.881    -0.080     (0)  
@@ -3539,10 +3540,10 @@ Gypsum           -0.11    -4.79     -4.67    1.000e+00           0  -1.000e+00
 
                                        pH  =   6.598      Charge balance
                                        pe  =   8.218      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  66°C)  = 3481
-                          Density (g/cm³)  =   0.98158
-                               Volume (L)  =   1.05720
-                        Viscosity (mPa s)  =   0.43095
+      Specific Conductance (µS/cm,  66°C)  = 4031
+                          Density (g/cm³)  =   0.98154
+                               Volume (L)  =   1.05724
+                        Viscosity (mPa s)  =   0.43024
                         Activity of water  =   1.000
                  Ionic strength (mol/kgw)  =   3.268e-02
                        Mass of water (kg)  =   1.036e+00
@@ -3577,7 +3578,7 @@ S(-2)         0.000e+00
    S-2             0.000e+00   0.000e+00  -104.146  -104.453    -0.307     (0)  
    (H2S)2          0.000e+00   0.000e+00  -199.383  -199.380     0.003     27.65
 S(6)          1.196e-02
-   SO4-2           8.170e-03   4.018e-03    -2.088    -2.396    -0.308     16.11
+   SO4-2           8.170e-03   4.018e-03    -2.088    -2.396    -0.308     21.29
    CaSO4           3.793e-03   3.821e-03    -2.421    -2.418     0.003      8.47
    HSO4-           3.274e-07   2.728e-07    -6.485    -6.564    -0.079     41.59
    CaHSO4+         1.606e-08   1.338e-08    -7.794    -7.873    -0.079     (0)  
@@ -3622,10 +3623,10 @@ Gypsum           -0.12    -4.80     -4.68    1.000e+00           0  -1.000e+00
 
                                        pH  =   6.589      Charge balance
                                        pe  =   8.164      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  67°C)  = 3461
-                          Density (g/cm³)  =   0.98099
-                               Volume (L)  =   1.05779
-                        Viscosity (mPa s)  =   0.42482
+      Specific Conductance (µS/cm,  67°C)  = 4011
+                          Density (g/cm³)  =   0.98095
+                               Volume (L)  =   1.05783
+                        Viscosity (mPa s)  =   0.42414
                         Activity of water  =   1.000
                  Ionic strength (mol/kgw)  =   3.206e-02
                        Mass of water (kg)  =   1.036e+00
@@ -3660,7 +3661,7 @@ S(-2)         0.000e+00
    S-2             0.000e+00   0.000e+00  -103.737  -104.042    -0.305     (0)  
    (H2S)2          0.000e+00   0.000e+00  -198.573  -198.570     0.003     27.57
 S(6)          1.171e-02
-   SO4-2           8.015e-03   3.957e-03    -2.096    -2.403    -0.307     16.04
+   SO4-2           8.015e-03   3.957e-03    -2.096    -2.403    -0.307     21.19
    CaSO4           3.699e-03   3.726e-03    -2.432    -2.429     0.003      8.48
    HSO4-           3.384e-07   2.823e-07    -6.471    -6.549    -0.079     41.59
    CaHSO4+         1.635e-08   1.363e-08    -7.787    -7.865    -0.079     (0)  
@@ -3705,10 +3706,10 @@ Gypsum           -0.13    -4.81     -4.68    1.000e+00           0  -1.000e+00
 
                                        pH  =   6.579      Charge balance
                                        pe  =   8.110      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  68°C)  = 3442
-                          Density (g/cm³)  =   0.98040
-                               Volume (L)  =   1.05839
-                        Viscosity (mPa s)  =   0.41884
+      Specific Conductance (µS/cm,  68°C)  = 3990
+                          Density (g/cm³)  =   0.98037
+                               Volume (L)  =   1.05843
+                        Viscosity (mPa s)  =   0.41818
                         Activity of water  =   1.000
                  Ionic strength (mol/kgw)  =   3.145e-02
                        Mass of water (kg)  =   1.036e+00
@@ -3733,17 +3734,17 @@ Ca            1.147e-02
    CaSO4           3.606e-03   3.633e-03    -2.443    -2.440     0.003      8.50
    CaHSO4+         1.663e-08   1.388e-08    -7.779    -7.858    -0.078     (0)  
    CaOH+           2.984e-09   2.491e-09    -8.525    -8.604    -0.078     (0)  
-H(0)          4.045e-33
-   H2              2.022e-33   2.037e-33   -32.694   -32.691     0.003     28.58
-O(0)          2.677e-15
-   O2              1.338e-15   1.348e-15   -14.873   -14.870     0.003     32.71
+H(0)          4.040e-33
+   H2              2.020e-33   2.035e-33   -32.695   -32.692     0.003     28.58
+O(0)          2.683e-15
+   O2              1.342e-15   1.351e-15   -14.872   -14.869     0.003     32.71
 S(-2)         0.000e+00
-   HS-             0.000e+00   0.000e+00   -98.327   -98.408    -0.082     21.19
-   H2S             0.000e+00   0.000e+00   -98.409   -98.406     0.003     43.16
-   S-2             0.000e+00   0.000e+00  -103.325  -103.629    -0.304     (0)  
-   (H2S)2          0.000e+00   0.000e+00  -197.759  -197.755     0.003     27.49
+   HS-             0.000e+00   0.000e+00   -98.329   -98.410    -0.082     21.19
+   H2S             0.000e+00   0.000e+00   -98.411   -98.408     0.003     43.16
+   S-2             0.000e+00   0.000e+00  -103.327  -103.631    -0.304     (0)  
+   (H2S)2          0.000e+00   0.000e+00  -197.763  -197.760     0.003     27.49
 S(6)          1.147e-02
-   SO4-2           7.863e-03   3.896e-03    -2.104    -2.409    -0.305     15.96
+   SO4-2           7.863e-03   3.896e-03    -2.104    -2.409    -0.305     21.08
    CaSO4           3.606e-03   3.633e-03    -2.443    -2.440     0.003      8.50
    HSO4-           3.498e-07   2.920e-07    -6.456    -6.535    -0.078     41.59
    CaHSO4+         1.663e-08   1.388e-08    -7.779    -7.858    -0.078     (0)  
@@ -3757,7 +3758,7 @@ S(6)          1.147e-02
   H2(g)           -29.55    -32.69   -3.14  H2
   H2O(g)           -0.55     -0.00    0.55  H2O
   H2S(g)          -97.06   -104.99   -7.93  H2S
-  O2(g)           -11.79    -14.87   -3.08  O2
+  O2(g)           -11.78    -14.87   -3.08  O2
   Sulfur          -73.03    -69.03    4.00  S
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
@@ -3788,10 +3789,10 @@ Gypsum           -0.14    -4.83     -4.69    1.000e+00           0  -1.000e+00
 
                                        pH  =   6.570      Charge balance
                                        pe  =   8.057      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  69°C)  = 3422
-                          Density (g/cm³)  =   0.97981
-                               Volume (L)  =   1.05900
-                        Viscosity (mPa s)  =   0.41299
+      Specific Conductance (µS/cm,  69°C)  = 3969
+                          Density (g/cm³)  =   0.97977
+                               Volume (L)  =   1.05904
+                        Viscosity (mPa s)  =   0.41236
                         Activity of water  =   1.000
                  Ionic strength (mol/kgw)  =   3.086e-02
                        Mass of water (kg)  =   1.036e+00
@@ -3816,17 +3817,17 @@ Ca            1.123e-02
    CaSO4           3.516e-03   3.541e-03    -2.454    -2.451     0.003      8.51
    CaHSO4+         1.692e-08   1.413e-08    -7.772    -7.850    -0.078     (0)  
    CaOH+           2.872e-09   2.400e-09    -8.542    -8.620    -0.078     (0)  
-H(0)          5.360e-33
-   H2              2.680e-33   2.699e-33   -32.572   -32.569     0.003     28.58
-O(0)          2.685e-15
-   O2              1.343e-15   1.352e-15   -14.872   -14.869     0.003     32.75
+H(0)          5.355e-33
+   H2              2.678e-33   2.697e-33   -32.572   -32.569     0.003     28.58
+O(0)          2.690e-15
+   O2              1.345e-15   1.355e-15   -14.871   -14.868     0.003     32.75
 S(-2)         0.000e+00
-   HS-             0.000e+00   0.000e+00   -97.935   -98.016    -0.081     21.17
-   H2S             0.000e+00   0.000e+00   -98.012   -98.009     0.003     43.27
-   S-2             0.000e+00   0.000e+00  -102.922  -103.224    -0.302     (0)  
-   (H2S)2          0.000e+00   0.000e+00  -196.959  -196.956     0.003     27.41
+   HS-             0.000e+00   0.000e+00   -97.937   -98.018    -0.081     21.17
+   H2S             0.000e+00   0.000e+00   -98.014   -98.010     0.003     43.27
+   S-2             0.000e+00   0.000e+00  -102.923  -103.225    -0.302     (0)  
+   (H2S)2          0.000e+00   0.000e+00  -196.962  -196.959     0.003     27.41
 S(6)          1.123e-02
-   SO4-2           7.714e-03   3.837e-03    -2.113    -2.416    -0.303     15.87
+   SO4-2           7.714e-03   3.837e-03    -2.113    -2.416    -0.303     20.97
    CaSO4           3.516e-03   3.541e-03    -2.454    -2.451     0.003      8.51
    HSO4-           3.614e-07   3.019e-07    -6.442    -6.520    -0.078     41.58
    CaHSO4+         1.692e-08   1.413e-08    -7.772    -7.850    -0.078     (0)  
@@ -3871,10 +3872,10 @@ Gypsum           -0.15    -4.84     -4.69    1.000e+00           0  -1.000e+00
 
                                        pH  =   6.561      Charge balance
                                        pe  =   8.003      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  70°C)  = 3401
-                          Density (g/cm³)  =   0.97921
-                               Volume (L)  =   1.05961
-                        Viscosity (mPa s)  =   0.40729
+      Specific Conductance (µS/cm,  70°C)  = 3946
+                          Density (g/cm³)  =   0.97917
+                               Volume (L)  =   1.05965
+                        Viscosity (mPa s)  =   0.40667
                         Activity of water  =   1.000
                  Ionic strength (mol/kgw)  =   3.027e-02
                        Mass of water (kg)  =   1.036e+00
@@ -3909,7 +3910,7 @@ S(-2)         0.000e+00
    S-2             0.000e+00   0.000e+00  -102.517  -102.818    -0.300     (0)  
    (H2S)2          0.000e+00   0.000e+00  -196.159  -196.156     0.003     27.32
 S(6)          1.099e-02
-   SO4-2           7.567e-03   3.778e-03    -2.121    -2.423    -0.302     15.78
+   SO4-2           7.567e-03   3.778e-03    -2.121    -2.423    -0.302     20.86
    CaSO4           3.428e-03   3.452e-03    -2.465    -2.462     0.003      8.53
    HSO4-           3.733e-07   3.122e-07    -6.428    -6.506    -0.078     41.58
    CaHSO4+         1.720e-08   1.438e-08    -7.764    -7.842    -0.078     (0)  
@@ -3954,18 +3955,18 @@ Gypsum           -0.16    -4.85     -4.70    1.000e+00           0  -1.000e+00
 
                                        pH  =   6.552      Charge balance
                                        pe  =   7.950      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  71°C)  = 3380
-                          Density (g/cm³)  =   0.97861
-                               Volume (L)  =   1.06023
-                        Viscosity (mPa s)  =   0.40171
+      Specific Conductance (µS/cm,  71°C)  = 3924
+                          Density (g/cm³)  =   0.97857
+                               Volume (L)  =   1.06027
+                        Viscosity (mPa s)  =   0.40112
                         Activity of water  =   1.000
                  Ionic strength (mol/kgw)  =   2.969e-02
                        Mass of water (kg)  =   1.036e+00
                  Total alkalinity (eq/kg)  =   1.174e-09
                          Temperature (°C)  =  71.00
-                  Electrical balance (eq)  =  -1.215e-09
+                  Electrical balance (eq)  =  -1.213e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  16
+                               Iterations  =  14
                                   Total H  = 1.150124e+02
                                   Total O  = 5.755082e+01
 
@@ -3982,17 +3983,17 @@ Ca            1.076e-02
    CaSO4           3.341e-03   3.364e-03    -2.476    -2.473     0.003      8.54
    CaHSO4+         1.748e-08   1.464e-08    -7.757    -7.835    -0.077     (0)  
    CaOH+           2.663e-09   2.229e-09    -8.575    -8.652    -0.077     (0)  
-H(0)          9.401e-33
-   H2              4.700e-33   4.733e-33   -32.328   -32.325     0.003     28.58
-O(0)          2.683e-15
-   O2              1.342e-15   1.351e-15   -14.872   -14.869     0.003     32.83
+H(0)          9.405e-33
+   H2              4.703e-33   4.735e-33   -32.328   -32.325     0.003     28.58
+O(0)          2.681e-15
+   O2              1.340e-15   1.349e-15   -14.873   -14.870     0.003     32.83
 S(-2)         0.000e+00
-   HS-             0.000e+00   0.000e+00   -97.153   -97.233    -0.080     21.12
-   H2S             0.000e+00   0.000e+00   -97.218   -97.215     0.003     43.48
-   S-2             0.000e+00   0.000e+00  -102.115  -102.414    -0.299     (0)  
-   (H2S)2          0.000e+00   0.000e+00  -195.362  -195.359     0.003     27.24
+   HS-             0.000e+00   0.000e+00   -97.152   -97.232    -0.080     21.12
+   H2S             0.000e+00   0.000e+00   -97.217   -97.215     0.003     43.48
+   S-2             0.000e+00   0.000e+00  -102.114  -102.413    -0.299     (0)  
+   (H2S)2          0.000e+00   0.000e+00  -195.361  -195.358     0.003     27.24
 S(6)          1.076e-02
-   SO4-2           7.422e-03   3.719e-03    -2.129    -2.430    -0.300     15.69
+   SO4-2           7.422e-03   3.719e-03    -2.129    -2.430    -0.300     20.74
    CaSO4           3.341e-03   3.364e-03    -2.476    -2.473     0.003      8.54
    HSO4-           3.856e-07   3.227e-07    -6.414    -6.491    -0.077     41.57
    CaHSO4+         1.748e-08   1.464e-08    -7.757    -7.835    -0.077     (0)  
@@ -4037,10 +4038,10 @@ Gypsum           -0.17    -4.87     -4.70    1.000e+00           0  -1.000e+00
 
                                        pH  =   6.543      Charge balance
                                        pe  =   7.926      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  72°C)  = 3359
-                          Density (g/cm³)  =   0.97800
-                               Volume (L)  =   1.06086
-                        Viscosity (mPa s)  =   0.39627
+      Specific Conductance (µS/cm,  72°C)  = 3900
+                          Density (g/cm³)  =   0.97796
+                               Volume (L)  =   1.06090
+                        Viscosity (mPa s)  =   0.39569
                         Activity of water  =   1.000
                  Ionic strength (mol/kgw)  =   2.912e-02
                        Mass of water (kg)  =   1.036e+00
@@ -4071,11 +4072,11 @@ O(0)          3.505e-15
    O2              1.752e-15   1.764e-15   -14.756   -14.753     0.003     32.87
 S(-2)         0.000e+00
    HS-             0.000e+00   0.000e+00   -96.998   -97.077    -0.080     21.10
-   H2S             0.000e+00   0.000e+00   -97.057   -97.055     0.003     43.59
+   H2S             0.000e+00   0.000e+00   -97.057   -97.054     0.003     43.59
    S-2             0.000e+00   0.000e+00  -101.948  -102.245    -0.297     (0)  
    (H2S)2          0.000e+00   0.000e+00  -195.036  -195.033     0.003     27.16
 S(6)          1.054e-02
-   SO4-2           7.280e-03   3.662e-03    -2.138    -2.436    -0.298     15.60
+   SO4-2           7.280e-03   3.662e-03    -2.138    -2.436    -0.298     20.63
    CaSO4           3.256e-03   3.278e-03    -2.487    -2.484     0.003      8.55
    HSO4-           3.981e-07   3.336e-07    -6.400    -6.477    -0.077     41.56
    CaHSO4+         1.777e-08   1.489e-08    -7.750    -7.827    -0.077     (0)  
@@ -4120,10 +4121,10 @@ Gypsum           -0.18    -4.88     -4.70    1.000e+00           0  -1.000e+00
 
                                        pH  =   6.534      Charge balance
                                        pe  =   7.873      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  73°C)  = 3337
-                          Density (g/cm³)  =   0.97738
-                               Volume (L)  =   1.06149
-                        Viscosity (mPa s)  =   0.39095
+      Specific Conductance (µS/cm,  73°C)  = 3876
+                          Density (g/cm³)  =   0.97735
+                               Volume (L)  =   1.06153
+                        Viscosity (mPa s)  =   0.39039
                         Activity of water  =   1.000
                  Ionic strength (mol/kgw)  =   2.856e-02
                        Mass of water (kg)  =   1.036e+00
@@ -4148,17 +4149,17 @@ Ca            1.031e-02
    CaSO4           3.173e-03   3.194e-03    -2.499    -2.496     0.003      8.57
    CaHSO4+         1.806e-08   1.514e-08    -7.743    -7.820    -0.076     (0)  
    CaOH+           2.471e-09   2.072e-09    -8.607    -8.684    -0.076     (0)  
-H(0)          1.433e-32
-   H2              7.164e-33   7.211e-33   -32.145   -32.142     0.003     28.58
-O(0)          3.504e-15
-   O2              1.752e-15   1.764e-15   -14.756   -14.754     0.003     32.91
+H(0)          1.432e-32
+   H2              7.162e-33   7.209e-33   -32.145   -32.142     0.003     28.58
+O(0)          3.506e-15
+   O2              1.753e-15   1.765e-15   -14.756   -14.753     0.003     32.91
 S(-2)         0.000e+00
    HS-             0.000e+00   0.000e+00   -96.613   -96.692    -0.079     21.08
    H2S             0.000e+00   0.000e+00   -96.667   -96.664     0.003     43.69
-   S-2             0.000e+00   0.000e+00  -101.551  -101.846    -0.296     (0)  
-   (H2S)2          0.000e+00   0.000e+00  -194.250  -194.247     0.003     27.07
+   S-2             0.000e+00   0.000e+00  -101.551  -101.847    -0.296     (0)  
+   (H2S)2          0.000e+00   0.000e+00  -194.251  -194.248     0.003     27.07
 S(6)          1.031e-02
-   SO4-2           7.141e-03   3.605e-03    -2.146    -2.443    -0.297     15.50
+   SO4-2           7.141e-03   3.605e-03    -2.146    -2.443    -0.297     20.51
    CaSO4           3.173e-03   3.194e-03    -2.499    -2.496     0.003      8.57
    HSO4-           4.110e-07   3.447e-07    -6.386    -6.463    -0.076     41.55
    CaHSO4+         1.806e-08   1.514e-08    -7.743    -7.820    -0.076     (0)  
@@ -4203,10 +4204,10 @@ Gypsum           -0.18    -4.89     -4.71    1.000e+00           0  -1.000e+00
 
                                        pH  =   6.525      Charge balance
                                        pe  =   7.790      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  74°C)  = 3315
-                          Density (g/cm³)  =   0.97677
-                               Volume (L)  =   1.06213
-                        Viscosity (mPa s)  =   0.38575
+      Specific Conductance (µS/cm,  74°C)  = 3852
+                          Density (g/cm³)  =   0.97673
+                               Volume (L)  =   1.06217
+                        Viscosity (mPa s)  =   0.38521
                         Activity of water  =   1.000
                  Ionic strength (mol/kgw)  =   2.802e-02
                        Mass of water (kg)  =   1.036e+00
@@ -4231,17 +4232,17 @@ Ca            1.010e-02
    CaSO4           3.092e-03   3.112e-03    -2.510    -2.507     0.003      8.58
    CaHSO4+         1.834e-08   1.540e-08    -7.737    -7.813    -0.076     (0)  
    CaOH+           2.381e-09   1.999e-09    -8.623    -8.699    -0.076     (0)  
-H(0)          2.167e-32
-   H2              1.083e-32   1.090e-32   -31.965   -31.962     0.003     28.58
-O(0)          2.656e-15
-   O2              1.328e-15   1.336e-15   -14.877   -14.874     0.003     32.95
+H(0)          2.168e-32
+   H2              1.084e-32   1.091e-32   -31.965   -31.962     0.003     28.58
+O(0)          2.653e-15
+   O2              1.326e-15   1.335e-15   -14.877   -14.875     0.003     32.95
 S(-2)         0.000e+00
-   HS-             0.000e+00   0.000e+00   -95.989   -96.068    -0.079     21.05
-   H2S             0.000e+00   0.000e+00   -96.037   -96.035     0.003     43.79
-   S-2             0.000e+00   0.000e+00  -100.915  -101.209    -0.294     (0)  
-   (H2S)2          0.000e+00   0.000e+00  -192.987  -192.984     0.003     26.98
+   HS-             0.000e+00   0.000e+00   -95.988   -96.067    -0.079     21.05
+   H2S             0.000e+00   0.000e+00   -96.036   -96.034     0.003     43.79
+   S-2             0.000e+00   0.000e+00  -100.914  -101.208    -0.294     (0)  
+   (H2S)2          0.000e+00   0.000e+00  -192.985  -192.982     0.003     26.98
 S(6)          1.010e-02
-   SO4-2           7.004e-03   3.549e-03    -2.155    -2.450    -0.295     15.40
+   SO4-2           7.004e-03   3.549e-03    -2.155    -2.450    -0.295     20.38
    CaSO4           3.092e-03   3.112e-03    -2.510    -2.507     0.003      8.58
    HSO4-           4.242e-07   3.561e-07    -6.372    -6.448    -0.076     41.54
    CaHSO4+         1.834e-08   1.540e-08    -7.737    -7.813    -0.076     (0)  
@@ -4286,10 +4287,10 @@ Gypsum           -0.19    -4.91     -4.71    1.000e+00           0  -1.000e+00
 
                                        pH  =   6.516      Charge balance
                                        pe  =   7.738      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  75°C)  = 3292
-                          Density (g/cm³)  =   0.97614
-                               Volume (L)  =   1.06278
-                        Viscosity (mPa s)  =   0.38066
+      Specific Conductance (µS/cm,  75°C)  = 3827
+                          Density (g/cm³)  =   0.97611
+                               Volume (L)  =   1.06282
+                        Viscosity (mPa s)  =   0.38014
                         Activity of water  =   1.000
                  Ionic strength (mol/kgw)  =   2.748e-02
                        Mass of water (kg)  =   1.036e+00
@@ -4314,17 +4315,17 @@ Ca            9.882e-03
    CaSO4           3.012e-03   3.031e-03    -2.521    -2.518     0.003      8.59
    CaHSO4+         1.863e-08   1.565e-08    -7.730    -7.805    -0.076     (0)  
    CaOH+           2.295e-09   1.928e-09    -8.639    -8.715    -0.076     (0)  
-H(0)          2.852e-32
-   H2              1.426e-32   1.435e-32   -31.846   -31.843     0.003     28.58
-O(0)          2.650e-15
-   O2              1.325e-15   1.333e-15   -14.878   -14.875     0.003     32.99
+H(0)          2.849e-32
+   H2              1.424e-32   1.433e-32   -31.846   -31.844     0.003     28.58
+O(0)          2.655e-15
+   O2              1.327e-15   1.336e-15   -14.877   -14.874     0.003     32.99
 S(-2)         0.000e+00
-   HS-             0.000e+00   0.000e+00   -95.607   -95.685    -0.078     21.03
-   H2S             0.000e+00   0.000e+00   -95.649   -95.647     0.003     43.89
-   S-2             0.000e+00   0.000e+00  -100.521  -100.813    -0.293     (0)  
-   (H2S)2          0.000e+00   0.000e+00  -192.206  -192.204     0.003     26.89
+   HS-             0.000e+00   0.000e+00   -95.609   -95.687    -0.078     21.03
+   H2S             0.000e+00   0.000e+00   -95.651   -95.648     0.003     43.89
+   S-2             0.000e+00   0.000e+00  -100.523  -100.815    -0.293     (0)  
+   (H2S)2          0.000e+00   0.000e+00  -192.210  -192.207     0.003     26.89
 S(6)          9.882e-03
-   SO4-2           6.869e-03   3.493e-03    -2.163    -2.457    -0.294     15.29
+   SO4-2           6.869e-03   3.493e-03    -2.163    -2.457    -0.294     20.26
    CaSO4           3.012e-03   3.031e-03    -2.521    -2.518     0.003      8.59
    HSO4-           4.377e-07   3.678e-07    -6.359    -6.434    -0.076     41.53
    CaHSO4+         1.863e-08   1.565e-08    -7.730    -7.805    -0.076     (0)  
@@ -4338,7 +4339,7 @@ S(6)          9.882e-03
   H2(g)           -28.71    -31.84   -3.13  H2
   H2O(g)           -0.42     -0.00    0.42  H2O
   H2S(g)          -94.26   -102.20   -7.94  H2S
-  O2(g)           -11.78    -14.88   -3.10  O2
+  O2(g)           -11.78    -14.87   -3.10  O2
   Sulfur          -71.02    -67.14    3.88  S
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
diff --git a/ex2.sel b/ex2.sel
index 7ec7fa6f..46d6a684 100644
--- a/ex2.sel
+++ b/ex2.sel
@@ -1,53 +1,53 @@
          sim	       state	        soln	      dist_x	        time	        step	          pH	          pe	        temp	si_anhydrite	   si_gypsum	
            1	      i_soln	           1	         -99	         -99	         -99	           7	           4	      25.000	   -999.9990	   -999.9990	
-           1	       react	           1	         -99	           0	           1	     7.06605	     10.7446	      25.000	     -0.3045	      0.0000	
+           1	       react	           1	         -99	           0	           1	     7.06605	      10.745	      25.000	     -0.3045	      0.0000	
            1	       react	           1	         -99	           0	           2	      7.0524	     10.6757	      26.000	     -0.2935	      0.0000	
            1	       react	           1	         -99	           0	           3	     7.03885	     10.6068	      27.000	     -0.2825	      0.0000	
-           1	       react	           1	         -99	           0	           4	      7.0254	     10.5389	      28.000	     -0.2716	      0.0000	
-           1	       react	           1	         -99	           0	           5	     7.01206	      10.472	      29.000	     -0.2608	      0.0000	
+           1	       react	           1	         -99	           0	           4	      7.0254	     10.5392	      28.000	     -0.2716	      0.0000	
+           1	       react	           1	         -99	           0	           5	     7.01206	     10.4719	      29.000	     -0.2608	      0.0000	
            1	       react	           1	         -99	           0	           6	     6.99884	     10.4042	      30.000	     -0.2500	      0.0000	
-           1	       react	           1	         -99	           0	           7	     6.98574	     10.3381	      31.000	     -0.2392	      0.0000	
+           1	       react	           1	         -99	           0	           7	     6.98574	     10.3382	      31.000	     -0.2392	      0.0000	
            1	       react	           1	         -99	           0	           8	     6.97276	     10.2711	      32.000	     -0.2285	      0.0000	
            1	       react	           1	         -99	           0	           9	     6.95991	     10.2057	      33.000	     -0.2179	      0.0000	
-           1	       react	           1	         -99	           0	          10	     6.94718	     10.1398	      34.000	     -0.2073	      0.0000	
-           1	       react	           1	         -99	           0	          11	     6.93459	     10.0744	      35.000	     -0.1967	      0.0000	
-           1	       react	           1	         -99	           0	          12	     6.92213	     10.0096	      36.000	     -0.1862	      0.0000	
-           1	       react	           1	         -99	           0	          13	     6.90981	    -1.77748	      37.000	     -0.1757	      0.0000	
-           1	       react	           1	         -99	           0	          14	     6.89762	     9.88087	      38.000	     -0.1653	      0.0000	
+           1	       react	           1	         -99	           0	          10	     6.94718	     10.1394	      34.000	     -0.2073	      0.0000	
+           1	       react	           1	         -99	           0	          11	     6.93459	     10.0743	      35.000	     -0.1967	      0.0000	
+           1	       react	           1	         -99	           0	          12	     6.92213	     10.0094	      36.000	     -0.1862	      0.0000	
+           1	       react	           1	         -99	           0	          13	     6.90981	    -1.77753	      37.000	     -0.1757	      0.0000	
+           1	       react	           1	         -99	           0	          14	     6.89762	     9.88094	      38.000	     -0.1653	      0.0000	
            1	       react	           1	         -99	           0	          15	     6.88557	      9.8475	      39.000	     -0.1549	      0.0000	
-           1	       react	           1	         -99	           0	          16	     6.87366	     9.75454	      40.000	     -0.1445	      0.0000	
-           1	       react	           1	         -99	           0	          17	     6.86189	      9.6907	      41.000	     -0.1342	      0.0000	
+           1	       react	           1	         -99	           0	          16	     6.87366	     9.75448	      40.000	     -0.1445	      0.0000	
+           1	       react	           1	         -99	           0	          17	     6.86189	     9.69091	      41.000	     -0.1342	      0.0000	
            1	       react	           1	         -99	           0	          18	     6.85026	     9.62849	      42.000	     -0.1239	      0.0000	
-           1	       react	           1	         -99	           0	          19	     6.83878	     9.56563	      43.000	     -0.1137	      0.0000	
-           1	       react	           1	         -99	           0	          20	     6.82743	     9.50339	      44.000	     -0.1035	      0.0000	
-           1	       react	           1	         -99	           0	          21	     6.81623	      9.4423	      45.000	     -0.0934	      0.0000	
-           1	       react	           1	         -99	           0	          22	     6.80517	     9.38059	      46.000	     -0.0833	      0.0000	
-           1	       react	           1	         -99	           0	          23	     6.79425	     9.31892	      47.000	     -0.0732	      0.0000	
-           1	       react	           1	         -99	           0	          24	     6.78347	     9.28758	      48.000	     -0.0632	      0.0000	
-           1	       react	           1	         -99	           0	          25	     6.77284	     9.19657	      49.000	     -0.0532	      0.0000	
-           1	       react	           1	         -99	           0	          26	     6.76235	    -1.65497	      50.000	     -0.0432	      0.0000	
-           1	       react	           1	         -99	           0	          27	       6.752	     9.07753	      51.000	     -0.0333	      0.0000	
-           1	       react	           1	         -99	           0	          28	      6.7418	     9.04685	      52.000	     -0.0234	      0.0000	
-           1	       react	           1	         -99	           0	          29	     6.73173	     8.91536	      53.000	     -0.0136	      0.0000	
-           1	       react	           1	         -99	           0	          30	     6.72181	    -1.62166	      54.000	     -0.0038	      0.0000	
-           1	       react	           1	         -99	           0	          31	     6.71125	     8.83248	      55.000	      0.0000	     -0.0060	
-           1	       react	           1	         -99	           0	          32	     6.70039	      8.7747	      56.000	      0.0000	     -0.0157	
-           1	       react	           1	         -99	           0	          33	     6.68965	     8.71845	      57.000	      0.0000	     -0.0254	
-           1	       react	           1	         -99	           0	          34	     6.67903	     8.66099	      58.000	      0.0000	     -0.0350	
-           1	       react	           1	         -99	           0	          35	     6.66853	     8.60479	      59.000	      0.0000	     -0.0446	
-           1	       react	           1	         -99	           0	          36	     6.65815	     8.54826	      60.000	      0.0000	     -0.0542	
-           1	       react	           1	         -99	           0	          37	     6.64789	      8.4935	      61.000	      0.0000	     -0.0638	
-           1	       react	           1	         -99	           0	          38	     6.63774	     8.43683	      62.000	      0.0000	     -0.0733	
-           1	       react	           1	         -99	           0	          39	     6.62771	     8.38286	      63.000	      0.0000	     -0.0828	
+           1	       react	           1	         -99	           0	          19	     6.83878	     9.56557	      43.000	     -0.1137	      0.0000	
+           1	       react	           1	         -99	           0	          20	     6.82743	     9.50326	      44.000	     -0.1035	      0.0000	
+           1	       react	           1	         -99	           0	          21	     6.81623	     9.44229	      45.000	     -0.0934	      0.0000	
+           1	       react	           1	         -99	           0	          22	     6.80517	     9.38053	      46.000	     -0.0833	      0.0000	
+           1	       react	           1	         -99	           0	          23	     6.79425	     9.31897	      47.000	     -0.0732	      0.0000	
+           1	       react	           1	         -99	           0	          24	     6.78347	     9.21452	      48.000	     -0.0632	      0.0000	
+           1	       react	           1	         -99	           0	          25	     6.77284	     9.19666	      49.000	     -0.0532	      0.0000	
+           1	       react	           1	         -99	           0	          26	     6.76235	    -1.65493	      50.000	     -0.0432	      0.0000	
+           1	       react	           1	         -99	           0	          27	       6.752	     -2.0958	      51.000	     -0.0333	      0.0000	
+           1	       react	           1	         -99	           0	          28	      6.7418	     9.04692	      52.000	     -0.0234	      0.0000	
+           1	       react	           1	         -99	           0	          29	     6.73173	     8.91531	      53.000	     -0.0136	      0.0000	
+           1	       react	           1	         -99	           0	          30	     6.72181	    -1.62167	      54.000	     -0.0038	      0.0000	
+           1	       react	           1	         -99	           0	          31	     6.71125	      8.8323	      55.000	      0.0000	     -0.0060	
+           1	       react	           1	         -99	           0	          32	     6.70039	     8.80527	      56.000	      0.0000	     -0.0157	
+           1	       react	           1	         -99	           0	          33	     6.68965	     8.74835	      57.000	      0.0000	     -0.0254	
+           1	       react	           1	         -99	           0	          34	     6.67903	     8.66106	      58.000	      0.0000	     -0.0350	
+           1	       react	           1	         -99	           0	          35	     6.66853	     8.60472	      59.000	      0.0000	     -0.0446	
+           1	       react	           1	         -99	           0	          36	     6.65815	     8.54858	      60.000	      0.0000	     -0.0542	
+           1	       react	           1	         -99	           0	          37	     6.64789	     8.49291	      61.000	      0.0000	     -0.0638	
+           1	       react	           1	         -99	           0	          38	     6.63774	      8.4911	      62.000	      0.0000	     -0.0733	
+           1	       react	           1	         -99	           0	          39	     6.62771	     8.38287	      63.000	      0.0000	     -0.0828	
            1	       react	           1	         -99	           0	          40	      6.6178	     8.32762	      64.000	      0.0000	     -0.0922	
-           1	       react	           1	         -99	           0	          41	       6.608	     8.27289	      65.000	      0.0000	     -0.1016	
+           1	       react	           1	         -99	           0	          41	       6.608	     8.27306	      65.000	      0.0000	     -0.1016	
            1	       react	           1	         -99	           0	          42	     6.59833	     8.21823	      66.000	      0.0000	     -0.1110	
            1	       react	           1	         -99	           0	          43	     6.58876	     8.16425	      67.000	      0.0000	     -0.1204	
-           1	       react	           1	         -99	           0	          44	     6.57931	     8.10992	      68.000	      0.0000	     -0.1297	
-           1	       react	           1	         -99	           0	          45	     6.56998	     8.05651	      69.000	      0.0000	     -0.1390	
+           1	       react	           1	         -99	           0	          44	     6.57931	     8.11019	      68.000	      0.0000	     -0.1297	
+           1	       react	           1	         -99	           0	          45	     6.56998	      8.0567	      69.000	      0.0000	     -0.1390	
            1	       react	           1	         -99	           0	          46	     6.56075	     8.00299	      70.000	      0.0000	     -0.1483	
-           1	       react	           1	         -99	           0	          47	     6.55165	     7.94963	      71.000	      0.0000	     -0.1575	
-           1	       react	           1	         -99	           0	          48	     6.54265	     7.92563	      72.000	      0.0000	     -0.1667	
-           1	       react	           1	         -99	           0	          49	     6.53376	     7.87284	      73.000	      0.0000	     -0.1758	
-           1	       react	           1	         -99	           0	          50	     6.52499	     7.79021	      74.000	      0.0000	     -0.1850	
-           1	       react	           1	         -99	           0	          51	     6.51633	     7.73768	      75.000	      0.0000	     -0.1941	
+           1	       react	           1	         -99	           0	          47	     6.55165	     7.94953	      71.000	      0.0000	     -0.1575	
+           1	       react	           1	         -99	           0	          48	     6.54265	     7.92562	      72.000	      0.0000	     -0.1667	
+           1	       react	           1	         -99	           0	          49	     6.53376	      7.8729	      73.000	      0.0000	     -0.1758	
+           1	       react	           1	         -99	           0	          50	     6.52499	     7.79009	      74.000	      0.0000	     -0.1850	
+           1	       react	           1	         -99	           0	          51	     6.51633	     7.73789	      75.000	      0.0000	     -0.1941	
diff --git a/ex20a.out b/ex20a.out
index 629dc8c7..ce948b54 100644
--- a/ex20a.out
+++ b/ex20a.out
@@ -217,8 +217,8 @@ Calcite                                     2.54e-07
 
             Isotope Ratio	       Ratio	    Input Units
 
-     R(D)                	 1.55760e-04	    -1.3101e-11  permil    
-     R(18O)              	 2.00520e-03	    -3.9447e-07  permil    
+     R(D)                	 1.55760e-04	    -6.6613e-13  permil    
+     R(18O)              	 2.00520e-03	    -3.9446e-07  permil    
      R(13C)              	 1.11802e-02	    -0.00026756  permil    
      R(D) H2O(l)         	 1.55760e-04	      1.138e-05  permil    
      R(18O) H2O(l)       	 2.00520e-03	    -3.9132e-05  permil    
@@ -249,15 +249,15 @@ Alpha D OH-/H2O(l)                          0.23812         -1435         -1435
 Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
 Alpha D H3O+/H2O(l)                          1.0417         40.82         40.82
 Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
-Alpha D H2(aq)/H2O(l)                             1    5.7732e-12             0
+Alpha D H2(aq)/H2O(l)                             1   -2.2204e-12             0
 Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha D HCO3-/H2O(l)                              1    2.2555e-09             0
-Alpha 18O HCO3-/H2O(l)                            1   -1.3323e-12             0
+Alpha D HCO3-/H2O(l)                              1    2.2549e-09             0
+Alpha 18O HCO3-/H2O(l)                            1   -2.1094e-12             0
 Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
-Alpha 18O CO3-2/H2O(l)                            1   -1.5554e-09             0
+Alpha 18O CO3-2/H2O(l)                            1   -1.5561e-09             0
 Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
-Alpha D CH4(aq)/H2O(l)                            1   -3.7507e-09             0
-Alpha 13C CH4(aq)/CO2(aq)                         1   -4.2188e-12             0
+Alpha D CH4(aq)/H2O(l)                            1   -3.7301e-09             0
+Alpha 13C CH4(aq)/CO2(aq)                         1   -1.8874e-12             0
 Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
 Alpha 13C Calcite/CO2(aq)                    1.0107        10.641        10.641
 
@@ -284,7 +284,7 @@ Alpha 13C Calcite/CO2(aq)                    1.0107        10.641        10.641
                          Temperature (°C)  =  25.00
                   Electrical balance (eq)  =   1.667e-13
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
-                               Iterations  =  64
+                               Iterations  =  94
                                   Total H  = 1.109971e+02
                                   Total O  = 5.540110e+01
 
@@ -296,18 +296,18 @@ Alpha 13C Calcite/CO2(aq)                    1.0107        10.641        10.641
    OH-             1.661e-06   1.575e-06    -5.780    -5.803    -0.023     (0)  
    H3O+            6.648e-09   6.328e-09    -8.177    -8.199    -0.021      0.00
    H2O             5.556e+01   9.977e-01     1.745    -0.001     0.000     18.07
-C(-4)         2.777e-27
-   CH4             2.775e-27   2.777e-27   -26.557   -26.556     0.000     (0)  
-   CH3D            1.729e-30   1.730e-30   -29.762   -29.762     0.000     (0)  
+C(-4)         2.760e-27
+   CH4             2.758e-27   2.759e-27   -26.559   -26.559     0.000     (0)  
+   CH3D            1.718e-30   1.719e-30   -29.765   -29.765     0.000     (0)  
 C(4)          1.984e-03
    HCO3-           1.916e-03   1.817e-03    -2.718    -2.741    -0.023     (0)  
    CO2             2.597e-05   2.598e-05    -4.586    -4.585     0.000     (0)  
    CO3-2           1.661e-05   1.344e-05    -4.780    -4.872    -0.092     (0)  
    CaHCO3+         5.917e-06   5.618e-06    -5.228    -5.250    -0.023     (0)  
    CaCO3           5.466e-06   5.469e-06    -5.262    -5.262     0.000     (0)  
-   HCO2[18O]-      3.842e-06   3.644e-06    -5.415    -5.438    -0.023     (0)  
    HCO[18O]O-      3.842e-06   3.644e-06    -5.415    -5.438    -0.023     (0)  
    HC[18O]O2-      3.842e-06   3.644e-06    -5.415    -5.438    -0.023     (0)  
+   HCO2[18O]-      3.842e-06   3.644e-06    -5.415    -5.438    -0.023     (0)  
    NaHCO3          1.340e-06   1.341e-06    -5.873    -5.873     0.000     (0)  
    NaCO3-          3.463e-07   3.284e-07    -6.461    -6.484    -0.023     (0)  
    DCO3-           2.985e-07   2.831e-07    -6.525    -6.548    -0.023     (0)  
@@ -315,14 +315,14 @@ C(4)          1.984e-03
    CO2[18O]-2      9.993e-08   8.086e-08    -7.000    -7.092    -0.092     (0)  
    CaCO2[18O]      3.288e-08   3.290e-08    -7.483    -7.483     0.000     (0)  
    CaHCO2[18O]+    1.186e-08   1.126e-08    -7.926    -7.948    -0.023     (0)  
-   CaHCO[18O]O+    1.186e-08   1.126e-08    -7.926    -7.948    -0.023     (0)  
    CaHC[18O]O2+    1.186e-08   1.126e-08    -7.926    -7.948    -0.023     (0)  
+   CaHCO[18O]O+    1.186e-08   1.126e-08    -7.926    -7.948    -0.023     (0)  
    HCO[18O]2-      7.705e-09   7.307e-09    -8.113    -8.136    -0.023     (0)  
    HC[18O]2O-      7.705e-09   7.307e-09    -8.113    -8.136    -0.023     (0)  
    HC[18O]O[18O]-   7.705e-09   7.307e-09    -8.113    -8.136    -0.023     (0)  
+   NaHC[18O]O2     2.687e-09   2.689e-09    -8.571    -8.570     0.000     (0)  
    NaHCO2[18O]     2.687e-09   2.689e-09    -8.571    -8.570     0.000     (0)  
    NaHCO[18O]O     2.687e-09   2.689e-09    -8.571    -8.570     0.000     (0)  
-   NaHC[18O]O2     2.687e-09   2.689e-09    -8.571    -8.570     0.000     (0)  
    NaCO2[18O]-     2.083e-09   1.976e-09    -8.681    -8.704    -0.023     (0)  
 Ca            3.098e-04
    Ca+2            2.982e-04   2.422e-04    -3.525    -3.616    -0.090     (0)  
@@ -332,21 +332,21 @@ Ca            3.098e-04
    Ca[13C]O3       6.104e-08   6.107e-08    -7.214    -7.214     0.000     (0)  
    CaCO2[18O]      3.288e-08   3.290e-08    -7.483    -7.483     0.000     (0)  
    CaHCO2[18O]+    1.186e-08   1.126e-08    -7.926    -7.948    -0.023     (0)  
-   CaHCO[18O]O+    1.186e-08   1.126e-08    -7.926    -7.948    -0.023     (0)  
    CaHC[18O]O2+    1.186e-08   1.126e-08    -7.926    -7.948    -0.023     (0)  
+   CaHCO[18O]O+    1.186e-08   1.126e-08    -7.926    -7.948    -0.023     (0)  
    CaDCO3+         9.216e-10   8.750e-10    -9.035    -9.058    -0.023     (0)  
    Ca[13C]O2[18O]   3.672e-10   3.674e-10    -9.435    -9.435     0.000     (0)  
-D(0)          5.656e-19
-   HD              5.655e-19   5.658e-19   -18.248   -18.247     0.000     (0)  
-   D2              4.404e-23   4.406e-23   -22.356   -22.356     0.000     (0)  
+D(0)          5.647e-19
+   HD              5.646e-19   5.649e-19   -18.248   -18.248     0.000     (0)  
+   D2              4.397e-23   4.399e-23   -22.357   -22.357     0.000     (0)  
 D(1)          1.734e-02
    HDO             1.731e-02   3.108e-04    -1.762    -3.507    -1.746     (0)  
    HD[18O]         3.470e-05   6.233e-07    -4.460    -6.205    -1.746     (0)  
    D2O             1.348e-06   2.421e-08    -5.870    -7.616    -1.746     (0)  
    DCO3-           2.985e-07   2.831e-07    -6.525    -6.548    -0.023     (0)  
-H(0)          3.632e-15
-   H2              1.815e-15   1.816e-15   -14.741   -14.741     0.000     (0)  
-   HD              5.655e-19   5.658e-19   -18.248   -18.247     0.000     (0)  
+H(0)          3.626e-15
+   H2              1.812e-15   1.813e-15   -14.742   -14.742     0.000     (0)  
+   HD              5.646e-19   5.649e-19   -18.248   -18.248     0.000     (0)  
 Na            1.385e-03
    Na+             1.383e-03   1.312e-03    -2.859    -2.882    -0.023     (0)  
    NaHCO3          1.340e-06   1.341e-06    -5.873    -5.873     0.000     (0)  
@@ -358,11 +358,11 @@ Na            1.385e-03
    NaHC[18O]O2     2.687e-09   2.689e-09    -8.571    -8.570     0.000     (0)  
    NaCO2[18O]-     2.083e-09   1.976e-09    -8.681    -8.704    -0.023     (0)  
 O(0)          0.000e+00
-   O2              0.000e+00   0.000e+00   -62.901   -62.900     0.000     (0)  
-   O[18O]          0.000e+00   0.000e+00   -65.297   -65.297     0.000     (0)  
-[13C](-4)     3.079e-29
-   [13C]H4         3.077e-29   3.078e-29   -28.512   -28.512     0.000     (0)  
-   [13C]H3D        1.917e-32   1.918e-32   -31.717   -31.717     0.000     (0)  
+   O2              0.000e+00   0.000e+00   -62.899   -62.899     0.000     (0)  
+   O[18O]          0.000e+00   0.000e+00   -65.296   -65.296     0.000     (0)  
+[13C](-4)     3.059e-29
+   [13C]H4         3.057e-29   3.059e-29   -28.515   -28.514     0.000     (0)  
+   [13C]H3D        1.905e-32   1.906e-32   -31.720   -31.720     0.000     (0)  
 [13C](4)      2.218e-05
    H[13C]O3-       2.143e-05   2.032e-05    -4.669    -4.692    -0.023     (0)  
    [13C]O2         2.878e-07   2.880e-07    -6.541    -6.541     0.000     (0)  
@@ -370,20 +370,20 @@ O(0)          0.000e+00
    CaH[13C]O3+     6.616e-08   6.281e-08    -7.179    -7.202    -0.023     (0)  
    Ca[13C]O3       6.104e-08   6.107e-08    -7.214    -7.214     0.000     (0)  
    H[13C]O2[18O]-   4.296e-08   4.075e-08    -7.367    -7.390    -0.023     (0)  
-   H[13C]O[18O]O-   4.296e-08   4.075e-08    -7.367    -7.390    -0.023     (0)  
    H[13C][18O]O2-   4.296e-08   4.075e-08    -7.367    -7.390    -0.023     (0)  
+   H[13C]O[18O]O-   4.296e-08   4.075e-08    -7.367    -7.390    -0.023     (0)  
    NaH[13C]O3      1.499e-08   1.499e-08    -7.824    -7.824     0.000     (0)  
    Na[13C]O3-      3.866e-09   3.667e-09    -8.413    -8.436    -0.023     (0)  
    D[13C]O3-       3.337e-09   3.165e-09    -8.477    -8.500    -0.023     (0)  
    [13C]O[18O]     1.203e-09   1.204e-09    -8.920    -8.920     0.000     (0)  
    [13C]O2[18O]-2   1.116e-09   9.028e-10    -8.952    -9.044    -0.092     (0)  
    Ca[13C]O2[18O]   3.672e-10   3.674e-10    -9.435    -9.435     0.000     (0)  
-   CaH[13C]O2[18O]+   1.327e-10   1.260e-10    -9.877    -9.900    -0.023     (0)  
-   CaH[13C]O[18O]O+   1.327e-10   1.260e-10    -9.877    -9.900    -0.023     (0)  
    CaH[13C][18O]O2+   1.327e-10   1.260e-10    -9.877    -9.900    -0.023     (0)  
-   H[13C]O[18O]2-   8.615e-11   8.171e-11   -10.065   -10.088    -0.023     (0)  
+   CaH[13C]O[18O]O+   1.327e-10   1.260e-10    -9.877    -9.900    -0.023     (0)  
+   CaH[13C]O2[18O]+   1.327e-10   1.260e-10    -9.877    -9.900    -0.023     (0)  
    H[13C][18O]2O-   8.615e-11   8.171e-11   -10.065   -10.088    -0.023     (0)  
    H[13C][18O]O[18O]-   8.615e-11   8.171e-11   -10.065   -10.088    -0.023     (0)  
+   H[13C]O[18O]2-   8.615e-11   8.171e-11   -10.065   -10.088    -0.023     (0)  
    NaH[13C]O2[18O]   3.005e-11   3.007e-11   -10.522   -10.522     0.000     (0)  
    NaH[13C]O[18O]O   3.005e-11   3.007e-11   -10.522   -10.522     0.000     (0)  
    NaH[13C][18O]O2   3.005e-11   3.007e-11   -10.522   -10.522     0.000     (0)  
@@ -392,11 +392,11 @@ O(0)          0.000e+00
    H2[18O]         1.114e-01   2.001e-03    -0.953    -2.699    -1.746     (0)  
    HD[18O]         3.470e-05   6.233e-07    -4.460    -6.205    -1.746     (0)  
    HCO2[18O]-      3.842e-06   3.644e-06    -5.415    -5.438    -0.023     (0)  
-   HCO[18O]O-      3.842e-06   3.644e-06    -5.415    -5.438    -0.023     (0)  
    HC[18O]O2-      3.842e-06   3.644e-06    -5.415    -5.438    -0.023     (0)  
+   HCO[18O]O-      3.842e-06   3.644e-06    -5.415    -5.438    -0.023     (0)  
 [18O](0)      0.000e+00
-   O[18O]          0.000e+00   0.000e+00   -65.297   -65.297     0.000     (0)  
-   [18O]2          0.000e+00   0.000e+00   -68.296   -68.296     0.000     (0)  
+   O[18O]          0.000e+00   0.000e+00   -65.296   -65.296     0.000     (0)  
+   [18O]2          0.000e+00   0.000e+00   -68.295   -68.295     0.000     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
@@ -407,10 +407,10 @@ O(0)          0.000e+00
   [13C]H2D2(g)    -32.49    -36.13   -3.64  [13C]H2D2
   [13C]H3D(g)     -28.86    -32.32   -3.46  [13C]H3D
   [13C]H4(g)      -25.65    -28.51   -2.86  [13C]H4
-  [13C]HD3(g)     -36.47    -39.93   -3.46  [13C]HD3
+  [13C]HD3(g)     -36.48    -39.94   -3.46  [13C]HD3
   [13C]O2(g)       -5.07     -6.54   -1.47  [13C]O2
   [13C]O[18O](g)   -7.45     -9.24   -1.79  [13C]O[18O]
-  [18O]2(g)       -66.01    -68.30   -2.29  [18O]2
+  [18O]2(g)       -66.00    -68.29   -2.29  [18O]2
   C[18O]2(g)       -8.48     -9.98   -1.50  C[18O]2
   Ca[13C][18O]3(s) -10.01     -1.86    8.16  Ca[13C][18O]3
   Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
@@ -421,8 +421,8 @@ O(0)          0.000e+00
   CaCO[18O]2(s)    -4.90      2.80    7.70  CaCO[18O]2
   Calcite          -0.01     -8.49   -8.48  CaCO3
   CD4(g)          -38.93    -41.79   -2.86  CD4
-  CH2D2(g)        -30.53    -34.17   -3.64  CH2D2
-  CH3D(g)         -26.90    -30.36   -3.46  CH3D
+  CH2D2(g)        -30.54    -34.17   -3.64  CH2D2
+  CH3D(g)         -26.90    -30.37   -3.46  CH3D
   CH4(g)          -23.70    -26.56   -2.86  CH4
   CHD3(g)         -34.52    -37.98   -3.46  CHD3
   CO2(g)           -3.12     -4.59   -1.47  CO2
@@ -437,7 +437,7 @@ O(0)          0.000e+00
   HD[18O](g)       -7.75     -6.51    1.25  HD[18O]
   HDO(g)           -5.05     -3.81    1.24  HDO
   O2(g)           -60.01    -62.90   -2.89  O2
-  O[18O](g)       -62.71    -65.60   -2.89  O[18O]
+  O[18O](g)       -62.70    -65.60   -2.89  O[18O]
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
diff --git a/ex20b.out b/ex20b.out
index 70043349..ac7b8d00 100644
--- a/ex20b.out
+++ b/ex20b.out
@@ -354,14 +354,14 @@ Calcite                                     0.00e+00
 Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
 Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
 Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1    1.5543e-12             0
+Alpha 18O HCO3-/H2O(l)                            1    1.3323e-12             0
 Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
 Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1    3.6713e-09             0
+Alpha 18O CO3-2/H2O(l)                            1   -1.3067e-10             0
 Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
 Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
-Alpha 13C CH4(aq)/CO2(aq)                         1    1.3323e-12             0
-Alpha 14C CH4(aq)/CO2(aq)                         1   -7.7716e-13             0
+Alpha 13C CH4(aq)/CO2(aq)                         1   -3.3307e-12             0
+Alpha 14C CH4(aq)/CO2(aq)                         1    6.8834e-12             0
 
 -----------------------------Solution composition------------------------------
 
@@ -376,14 +376,14 @@ Alpha 14C CH4(aq)/CO2(aq)                         1   -7.7716e-13             0
 ----------------------------Description of solution----------------------------
 
                                        pH  =   5.863      Charge balance
-                                       pe  =   0.247      Adjusted to redox equilibrium
+                                       pe  =   0.219      Adjusted to redox equilibrium
                         Activity of water  =   0.998
                  Ionic strength (mol/kgw)  =   1.495e-03
                        Mass of water (kg)  =   9.971e-01
                  Total alkalinity (eq/kg)  =   1.003e-03
                        Total CO2 (mol/kg)  =   3.912e-03
                          Temperature (°C)  =  25.00
-                  Electrical balance (eq)  =   3.367e-14
+                  Electrical balance (eq)  =   3.883e-13
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
                                Iterations  =  18
                                   Total H  = 1.110126e+02
@@ -397,44 +397,44 @@ Alpha 14C CH4(aq)/CO2(aq)                         1   -7.7716e-13             0
    H3O+            1.426e-06   1.369e-06    -5.846    -5.863    -0.018      0.00
    OH-             7.606e-09   7.282e-09    -8.119    -8.138    -0.019     (0)  
    H2O             5.556e+01   9.980e-01     1.745    -0.001     0.000     18.07
-C(-4)         9.506e-28
-   CH4             9.506e-28   9.510e-28   -27.022   -27.022     0.000     (0)  
+C(-4)         1.584e-27
+   CH4             1.584e-27   1.584e-27   -26.800   -26.800     0.000     (0)  
 C(4)          3.912e-03
    CO2             2.907e-03   2.908e-03    -2.537    -2.536     0.000     (0)  
    HCO3-           9.821e-04   9.406e-04    -3.008    -3.027    -0.019     (0)  
    CO[18O]         1.209e-05   1.209e-05    -4.918    -4.918     0.000     (0)  
    CaHCO3+         5.241e-06   5.023e-06    -5.281    -5.299    -0.018     (0)  
-   HCO2[18O]-      1.959e-06   1.877e-06    -5.708    -5.727    -0.019     (0)  
-   HCO[18O]O-      1.959e-06   1.877e-06    -5.708    -5.727    -0.019     (0)  
    HC[18O]O2-      1.959e-06   1.877e-06    -5.708    -5.727    -0.019     (0)  
+   HCO[18O]O-      1.959e-06   1.877e-06    -5.708    -5.727    -0.019     (0)  
+   HCO2[18O]-      1.959e-06   1.877e-06    -5.708    -5.727    -0.019     (0)  
    CO3-2           3.822e-08   3.216e-08    -7.418    -7.493    -0.075     (0)  
    CaCO3           2.260e-08   2.261e-08    -7.646    -7.646     0.000     (0)  
    C[18O]2         1.257e-08   1.257e-08    -7.901    -7.901     0.000     (0)  
    CaHCO2[18O]+    1.046e-08   1.002e-08    -7.981    -7.999    -0.018     (0)  
-   CaHCO[18O]O+    1.046e-08   1.002e-08    -7.981    -7.999    -0.018     (0)  
    CaHC[18O]O2+    1.046e-08   1.002e-08    -7.981    -7.999    -0.018     (0)  
+   CaHCO[18O]O+    1.046e-08   1.002e-08    -7.981    -7.999    -0.018     (0)  
 Ca            5.014e-04
    Ca+2            4.961e-04   4.184e-04    -3.304    -3.378    -0.074     (0)  
    CaHCO3+         5.241e-06   5.023e-06    -5.281    -5.299    -0.018     (0)  
    CaH[13C]O3+     5.770e-08   5.530e-08    -7.239    -7.257    -0.018     (0)  
    CaCO3           2.260e-08   2.261e-08    -7.646    -7.646     0.000     (0)  
    CaHCO2[18O]+    1.046e-08   1.002e-08    -7.981    -7.999    -0.018     (0)  
-   CaHCO[18O]O+    1.046e-08   1.002e-08    -7.981    -7.999    -0.018     (0)  
    CaHC[18O]O2+    1.046e-08   1.002e-08    -7.981    -7.999    -0.018     (0)  
-H(0)          8.541e-16
-   H2              4.271e-16   4.272e-16   -15.370   -15.369     0.000     (0)  
+   CaHCO[18O]O+    1.046e-08   1.002e-08    -7.981    -7.999    -0.018     (0)  
+H(0)          9.704e-16
+   H2              4.852e-16   4.854e-16   -15.314   -15.314     0.000     (0)  
 O(0)          0.000e+00
-   O2              0.000e+00   0.000e+00   -61.643   -61.643     0.000     (0)  
-   O[18O]          0.000e+00   0.000e+00   -64.042   -64.042     0.000     (0)  
-[13C](-4)     1.038e-29
-   [13C]H4         1.038e-29   1.038e-29   -28.984   -28.984     0.000     (0)  
+   O2              0.000e+00   0.000e+00   -61.754   -61.754     0.000     (0)  
+   O[18O]          0.000e+00   0.000e+00   -64.153   -64.153     0.000     (0)  
+[13C](-4)     1.729e-29
+   [13C]H4         1.729e-29   1.729e-29   -28.762   -28.762     0.000     (0)  
 [13C](4)      4.280e-05
    [13C]O2         3.173e-05   3.174e-05    -4.499    -4.498     0.000     (0)  
    H[13C]O3-       1.081e-05   1.036e-05    -4.966    -4.985    -0.019     (0)  
    [13C]O[18O]     1.319e-07   1.320e-07    -6.880    -6.879     0.000     (0)  
    CaH[13C]O3+     5.770e-08   5.530e-08    -7.239    -7.257    -0.018     (0)  
-   H[13C]O2[18O]-   2.157e-08   2.066e-08    -7.666    -7.685    -0.019     (0)  
    H[13C]O[18O]O-   2.157e-08   2.066e-08    -7.666    -7.685    -0.019     (0)  
+   H[13C]O2[18O]-   2.157e-08   2.066e-08    -7.666    -7.685    -0.019     (0)  
    H[13C][18O]O2-   2.157e-08   2.066e-08    -7.666    -7.685    -0.019     (0)  
    [13C]O3-2       4.202e-10   3.535e-10    -9.377    -9.452    -0.075     (0)  
    Ca[13C]O3       2.484e-10   2.485e-10    -9.605    -9.605     0.000     (0)  
@@ -442,52 +442,52 @@ O(0)          0.000e+00
    CaH[13C]O2[18O]+   1.151e-10   1.103e-10    -9.939    -9.957    -0.018     (0)  
    CaH[13C]O[18O]O+   1.151e-10   1.103e-10    -9.939    -9.957    -0.018     (0)  
    CaH[13C][18O]O2+   1.151e-10   1.103e-10    -9.939    -9.957    -0.018     (0)  
-   H[13C]O[18O]2-   4.304e-11   4.122e-11   -10.366   -10.385    -0.019     (0)  
    H[13C][18O]2O-   4.304e-11   4.122e-11   -10.366   -10.385    -0.019     (0)  
    H[13C][18O]O[18O]-   4.304e-11   4.122e-11   -10.366   -10.385    -0.019     (0)  
-[14C](-4)     9.824e-40
-   [14C]H4         9.824e-40   9.828e-40   -39.008   -39.008     0.000     (0)  
+   H[13C]O[18O]2-   4.304e-11   4.122e-11   -10.366   -10.385    -0.019     (0)  
+[14C](-4)     1.637e-39
+   [14C]H4         1.637e-39   1.638e-39   -38.786   -38.786     0.000     (0)  
 [14C](4)      4.061e-15
    [14C]O2         3.004e-15   3.005e-15   -14.522   -14.522     0.000     (0)  
    H[14C]O3-       1.033e-15   9.890e-16   -14.986   -15.005    -0.019     (0)  
    [14C]O[18O]     1.249e-17   1.250e-17   -16.903   -16.903     0.000     (0)  
    CaH[14C]O3+     5.511e-18   5.281e-18   -17.259   -17.277    -0.018     (0)  
-   H[14C]O2[18O]-   2.060e-18   1.973e-18   -17.686   -17.705    -0.019     (0)  
-   H[14C]O[18O]O-   2.060e-18   1.973e-18   -17.686   -17.705    -0.019     (0)  
    H[14C][18O]O2-   2.060e-18   1.973e-18   -17.686   -17.705    -0.019     (0)  
+   H[14C]O[18O]O-   2.060e-18   1.973e-18   -17.686   -17.705    -0.019     (0)  
+   H[14C]O2[18O]-   2.060e-18   1.973e-18   -17.686   -17.705    -0.019     (0)  
    [14C]O3-2       4.008e-20   3.372e-20   -19.397   -19.472    -0.075     (0)  
    Ca[14C]O3       2.369e-20   2.370e-20   -19.625   -19.625     0.000     (0)  
    [14C][18O]2     1.299e-20   1.299e-20   -19.887   -19.886     0.000     (0)  
    CaH[14C]O2[18O]+   1.099e-20   1.054e-20   -19.959   -19.977    -0.018     (0)  
-   CaH[14C]O[18O]O+   1.099e-20   1.054e-20   -19.959   -19.977    -0.018     (0)  
    CaH[14C][18O]O2+   1.099e-20   1.054e-20   -19.959   -19.977    -0.018     (0)  
+   CaH[14C]O[18O]O+   1.099e-20   1.054e-20   -19.959   -19.977    -0.018     (0)  
    H[14C]O[18O]2-   4.111e-21   3.937e-21   -20.386   -20.405    -0.019     (0)  
-   H[14C][18O]2O-   4.111e-21   3.937e-21   -20.386   -20.405    -0.019     (0)  
    H[14C][18O]O[18O]-   4.111e-21   3.937e-21   -20.386   -20.405    -0.019     (0)  
+   H[14C][18O]2O-   4.111e-21   3.937e-21   -20.386   -20.405    -0.019     (0)  
 [18O](-2)     1.109e-01
    H2[18O]         1.108e-01   1.991e-03    -0.955    -2.701    -1.746     (0)  
    CO[18O]         1.209e-05   1.209e-05    -4.918    -4.918     0.000     (0)  
-   HCO2[18O]-      1.959e-06   1.877e-06    -5.708    -5.727    -0.019     (0)  
    HCO[18O]O-      1.959e-06   1.877e-06    -5.708    -5.727    -0.019     (0)  
+   HCO2[18O]-      1.959e-06   1.877e-06    -5.708    -5.727    -0.019     (0)  
    HC[18O]O2-      1.959e-06   1.877e-06    -5.708    -5.727    -0.019     (0)  
    [13C]O[18O]     1.319e-07   1.320e-07    -6.880    -6.879     0.000     (0)  
 [18O](0)      0.000e+00
-   O[18O]          0.000e+00   0.000e+00   -64.042   -64.042     0.000     (0)  
-   [18O]2          0.000e+00   0.000e+00   -67.043   -67.043     0.000     (0)  
+   O[18O]          0.000e+00   0.000e+00   -64.153   -64.153     0.000     (0)  
+   [18O]2          0.000e+00   0.000e+00   -67.154   -67.154     0.000     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
   [13C][18O]2(g)   -8.40     -9.90   -1.50  [13C][18O]2
-  [13C]H4(g)      -26.12    -28.98   -2.86  [13C]H4
+  [13C]H4(g)      -25.90    -28.76   -2.86  [13C]H4
   [13C]O2(g)       -3.03     -4.50   -1.47  [13C]O2
   [13C]O[18O](g)   -5.41     -7.20   -1.79  [13C]O[18O]
   [14C][18O]2(g)  -18.42    -19.92   -1.50  [14C][18O]2
-  [14C]H4(g)      -36.15    -39.01   -2.86  [14C]H4
+  [14C]H4(g)      -35.93    -38.79   -2.86  [14C]H4
   [14C]O2(g)      -13.05    -14.52   -1.47  [14C]O2
   [14C]O[18O](g)  -15.44    -17.22   -1.79  [14C]O[18O]
-  [18O]2(g)       -64.75    -67.04   -2.29  [18O]2
+  [18O]2(g)       -64.86    -67.15   -2.29  [18O]2
   C[18O]2(g)       -6.43     -7.94   -1.50  C[18O]2
   Ca[13C][18O]3(s) -12.41     -4.25    8.16  Ca[13C][18O]3
   Ca[13C]O2[18O](s)  -6.56      1.15    7.71  Ca[13C]O2[18O]
@@ -501,14 +501,14 @@ O(0)          0.000e+00
   CaCO2[18O](s)    -4.60      3.11    7.71  CaCO2[18O]
   CaCO[18O]2(s)    -7.29      0.41    7.70  CaCO[18O]2
   Calcite          -2.39    -10.87   -8.48  CaCO3
-  CH4(g)          -24.16    -27.02   -2.86  CH4
+  CH4(g)          -23.94    -26.80   -2.86  CH4
   CO2(g)           -1.07     -2.54   -1.47  CO2
   CO[18O](g)       -3.45     -5.24   -1.79  CO[18O]
-  H2(g)           -12.22    -15.37   -3.15  H2
+  H2(g)           -12.16    -15.31   -3.15  H2
   H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
   H2O(g)           -1.51     -0.00    1.51  H2O
-  O2(g)           -58.75    -61.64   -2.89  O2
-  O[18O](g)       -61.45    -64.34   -2.89  O[18O]
+  O2(g)           -58.86    -61.75   -2.89  O2
+  O[18O](g)       -61.56    -64.45   -2.89  O[18O]
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -617,10 +617,10 @@ Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
 Alpha 18O HCO3-/H2O(l)                            1   -2.2204e-12             0
 Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
 Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1   -1.9496e-09             0
+Alpha 18O CO3-2/H2O(l)                            1   -1.9261e-09             0
 Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
 Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
-Alpha 13C CH4(aq)/CO2(aq)                         1             0             0
+Alpha 13C CH4(aq)/CO2(aq)                         1   -1.2212e-12             0
 Alpha 14C CH4(aq)/CO2(aq)                         0         -1000             0
 
 -----------------------------Solution composition------------------------------
@@ -636,14 +636,14 @@ Alpha 14C CH4(aq)/CO2(aq)                         0         -1000             0
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.235      Charge balance
-                                       pe  =   0.081      Adjusted to redox equilibrium
+                                       pe  =   0.013      Adjusted to redox equilibrium
                         Activity of water  =   0.998
                  Ionic strength (mol/kgw)  =   2.970e-03
                        Mass of water (kg)  =   9.971e-01
                  Total alkalinity (eq/kg)  =   2.006e-03
                        Total CO2 (mol/kg)  =   4.408e-03
                          Temperature (°C)  =  25.00
-                  Electrical balance (eq)  =   3.501e-14
+                  Electrical balance (eq)  =   3.897e-13
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
                                Iterations  =   5
                                   Total H  = 1.110126e+02
@@ -657,101 +657,101 @@ Alpha 14C CH4(aq)/CO2(aq)                         0         -1000             0
    H3O+            6.146e-07   5.816e-07    -6.211    -6.235    -0.024      0.00
    OH-             1.821e-08   1.714e-08    -7.740    -7.766    -0.026     (0)  
    H2O             5.556e+01   9.980e-01     1.745    -0.001     0.000     18.07
-C(-4)         1.780e-29
-   CH4             1.780e-29   1.781e-29   -28.750   -28.749     0.000     (0)  
+C(-4)         6.181e-29
+   CH4             6.181e-29   6.185e-29   -28.209   -28.209     0.000     (0)  
 C(4)          4.408e-03
    CO2             2.414e-03   2.416e-03    -2.617    -2.617     0.000     (0)  
    HCO3-           1.953e-03   1.840e-03    -2.709    -2.735    -0.026     (0)  
    CaHCO3+         1.936e-05   1.827e-05    -4.713    -4.738    -0.025     (0)  
    CO[18O]         1.004e-05   1.005e-05    -4.998    -4.998     0.000     (0)  
-   HCO2[18O]-      3.896e-06   3.670e-06    -5.409    -5.435    -0.026     (0)  
    HCO[18O]O-      3.896e-06   3.670e-06    -5.409    -5.435    -0.026     (0)  
+   HCO2[18O]-      3.896e-06   3.670e-06    -5.409    -5.435    -0.026     (0)  
    HC[18O]O2-      3.896e-06   3.670e-06    -5.409    -5.435    -0.026     (0)  
    CaCO3           1.934e-07   1.935e-07    -6.714    -6.713     0.000     (0)  
    CO3-2           1.880e-07   1.481e-07    -6.726    -6.830    -0.104     (0)  
    CaHCO2[18O]+    3.863e-08   3.644e-08    -7.413    -7.438    -0.025     (0)  
-   CaHCO[18O]O+    3.863e-08   3.644e-08    -7.413    -7.438    -0.025     (0)  
    CaHC[18O]O2+    3.863e-08   3.644e-08    -7.413    -7.438    -0.025     (0)  
+   CaHCO[18O]O+    3.863e-08   3.644e-08    -7.413    -7.438    -0.025     (0)  
    C[18O]2         1.044e-08   1.044e-08    -7.981    -7.981     0.000     (0)  
    HCO[18O]2-      7.773e-09   7.323e-09    -8.109    -8.135    -0.026     (0)  
-   HC[18O]2O-      7.773e-09   7.323e-09    -8.109    -8.135    -0.026     (0)  
    HC[18O]O[18O]-   7.773e-09   7.323e-09    -8.109    -8.135    -0.026     (0)  
+   HC[18O]2O-      7.773e-09   7.323e-09    -8.109    -8.135    -0.026     (0)  
 Ca            1.003e-03
    Ca+2            9.830e-04   7.781e-04    -3.007    -3.109    -0.102     (0)  
    CaHCO3+         1.936e-05   1.827e-05    -4.713    -4.738    -0.025     (0)  
    CaH[13C]O3+     2.134e-07   2.013e-07    -6.671    -6.696    -0.025     (0)  
    CaCO3           1.934e-07   1.935e-07    -6.714    -6.713     0.000     (0)  
    CaHCO2[18O]+    3.863e-08   3.644e-08    -7.413    -7.438    -0.025     (0)  
-   CaHCO[18O]O+    3.863e-08   3.644e-08    -7.413    -7.438    -0.025     (0)  
    CaHC[18O]O2+    3.863e-08   3.644e-08    -7.413    -7.438    -0.025     (0)  
+   CaHCO[18O]O+    3.863e-08   3.644e-08    -7.413    -7.438    -0.025     (0)  
    Ca[13C]O3       2.128e-09   2.130e-09    -8.672    -8.672     0.000     (0)  
    CaCO2[18O]      1.158e-09   1.158e-09    -8.936    -8.936     0.000     (0)  
-H(0)          3.309e-16
-   H2              1.654e-16   1.656e-16   -15.781   -15.781     0.000     (0)  
+H(0)          4.517e-16
+   H2              2.258e-16   2.260e-16   -15.646   -15.646     0.000     (0)  
 O(0)          0.000e+00
-   O2              0.000e+00   0.000e+00   -60.820   -60.820     0.000     (0)  
-   O[18O]          0.000e+00   0.000e+00   -63.219   -63.219     0.000     (0)  
-[13C](-4)     1.945e-31
-   [13C]H4         1.945e-31   1.946e-31   -30.711   -30.711     0.000     (0)  
+   O2              0.000e+00   0.000e+00   -61.090   -61.090     0.000     (0)  
+   O[18O]          0.000e+00   0.000e+00   -63.489   -63.489     0.000     (0)  
+[13C](-4)     6.753e-31
+   [13C]H4         6.753e-31   6.758e-31   -30.170   -30.170     0.000     (0)  
 [13C](4)      4.835e-05
    [13C]O2         2.638e-05   2.639e-05    -4.579    -4.578     0.000     (0)  
    H[13C]O3-       2.152e-05   2.027e-05    -4.667    -4.693    -0.026     (0)  
    CaH[13C]O3+     2.134e-07   2.013e-07    -6.671    -6.696    -0.025     (0)  
    [13C]O[18O]     1.097e-07   1.098e-07    -6.960    -6.960     0.000     (0)  
    H[13C]O2[18O]-   4.294e-08   4.045e-08    -7.367    -7.393    -0.026     (0)  
-   H[13C]O[18O]O-   4.294e-08   4.045e-08    -7.367    -7.393    -0.026     (0)  
    H[13C][18O]O2-   4.294e-08   4.045e-08    -7.367    -7.393    -0.026     (0)  
+   H[13C]O[18O]O-   4.294e-08   4.045e-08    -7.367    -7.393    -0.026     (0)  
    Ca[13C]O3       2.128e-09   2.130e-09    -8.672    -8.672     0.000     (0)  
    [13C]O3-2       2.069e-09   1.629e-09    -8.684    -8.788    -0.104     (0)  
    CaH[13C]O2[18O]+   4.258e-10   4.016e-10    -9.371    -9.396    -0.025     (0)  
    CaH[13C]O[18O]O+   4.258e-10   4.016e-10    -9.371    -9.396    -0.025     (0)  
    CaH[13C][18O]O2+   4.258e-10   4.016e-10    -9.371    -9.396    -0.025     (0)  
    [13C][18O]2     1.140e-10   1.141e-10    -9.943    -9.943     0.000     (0)  
-   H[13C]O[18O]2-   8.566e-11   8.070e-11   -10.067   -10.093    -0.026     (0)  
    H[13C][18O]2O-   8.566e-11   8.070e-11   -10.067   -10.093    -0.026     (0)  
    H[13C][18O]O[18O]-   8.566e-11   8.070e-11   -10.067   -10.093    -0.026     (0)  
+   H[13C]O[18O]2-   8.566e-11   8.070e-11   -10.067   -10.093    -0.026     (0)  
 [14C](-4)     0.000e+00
-   [14C]H4         0.000e+00   0.000e+00   -40.789   -40.788     0.000     (0)  
+   [14C]H4         0.000e+00   0.000e+00   -40.248   -40.248     0.000     (0)  
 [14C](4)      4.061e-15
    [14C]O2         2.207e-15   2.208e-15   -14.656   -14.656     0.000     (0)  
    H[14C]O3-       1.816e-15   1.711e-15   -14.741   -14.767    -0.026     (0)  
    CaH[14C]O3+     1.801e-17   1.699e-17   -16.745   -16.770    -0.025     (0)  
    [14C]O[18O]     9.176e-18   9.182e-18   -17.037   -17.037     0.000     (0)  
-   H[14C]O2[18O]-   3.623e-18   3.413e-18   -17.441   -17.467    -0.026     (0)  
    H[14C]O[18O]O-   3.623e-18   3.413e-18   -17.441   -17.467    -0.026     (0)  
+   H[14C]O2[18O]-   3.623e-18   3.413e-18   -17.441   -17.467    -0.026     (0)  
    H[14C][18O]O2-   3.623e-18   3.413e-18   -17.441   -17.467    -0.026     (0)  
    Ca[14C]O3       1.794e-19   1.795e-19   -18.746   -18.746     0.000     (0)  
    [14C]O3-2       1.743e-19   1.373e-19   -18.759   -18.862    -0.104     (0)  
-   CaH[14C]O2[18O]+   3.593e-20   3.389e-20   -19.445   -19.470    -0.025     (0)  
    CaH[14C]O[18O]O+   3.593e-20   3.389e-20   -19.445   -19.470    -0.025     (0)  
+   CaH[14C]O2[18O]+   3.593e-20   3.389e-20   -19.445   -19.470    -0.025     (0)  
    CaH[14C][18O]O2+   3.593e-20   3.389e-20   -19.445   -19.470    -0.025     (0)  
    [14C][18O]2     9.539e-21   9.545e-21   -20.021   -20.020     0.000     (0)  
-   H[14C]O[18O]2-   7.229e-21   6.810e-21   -20.141   -20.167    -0.026     (0)  
-   H[14C][18O]2O-   7.229e-21   6.810e-21   -20.141   -20.167    -0.026     (0)  
    H[14C][18O]O[18O]-   7.229e-21   6.810e-21   -20.141   -20.167    -0.026     (0)  
+   H[14C][18O]2O-   7.229e-21   6.810e-21   -20.141   -20.167    -0.026     (0)  
+   H[14C]O[18O]2-   7.229e-21   6.810e-21   -20.141   -20.167    -0.026     (0)  
 [18O](-2)     1.109e-01
    H2[18O]         1.108e-01   1.991e-03    -0.955    -2.701    -1.746     (0)  
    CO[18O]         1.004e-05   1.005e-05    -4.998    -4.998     0.000     (0)  
    HCO2[18O]-      3.896e-06   3.670e-06    -5.409    -5.435    -0.026     (0)  
-   HCO[18O]O-      3.896e-06   3.670e-06    -5.409    -5.435    -0.026     (0)  
    HC[18O]O2-      3.896e-06   3.670e-06    -5.409    -5.435    -0.026     (0)  
+   HCO[18O]O-      3.896e-06   3.670e-06    -5.409    -5.435    -0.026     (0)  
 [18O](0)      0.000e+00
-   O[18O]          0.000e+00   0.000e+00   -63.219   -63.219     0.000     (0)  
-   [18O]2          0.000e+00   0.000e+00   -66.220   -66.220     0.000     (0)  
+   O[18O]          0.000e+00   0.000e+00   -63.489   -63.489     0.000     (0)  
+   [18O]2          0.000e+00   0.000e+00   -66.490   -66.490     0.000     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
   [13C][18O]2(g)   -8.48     -9.98   -1.50  [13C][18O]2
-  [13C]H4(g)      -27.85    -30.71   -2.86  [13C]H4
+  [13C]H4(g)      -27.31    -30.17   -2.86  [13C]H4
   [13C]O2(g)       -3.11     -4.58   -1.47  [13C]O2
   [13C]O[18O](g)   -5.49     -7.28   -1.79  [13C]O[18O]
   [14C][18O]2(g)  -18.55    -20.06   -1.50  [14C][18O]2
-  [14C]H4(g)      -37.93    -40.79   -2.86  [14C]H4
+  [14C]H4(g)      -37.39    -40.25   -2.86  [14C]H4
   [14C]O2(g)      -13.19    -14.66   -1.47  [14C]O2
   [14C]O[18O](g)  -15.57    -17.36   -1.79  [14C]O[18O]
-  [18O]2(g)       -63.93    -66.22   -2.29  [18O]2
+  [18O]2(g)       -64.20    -66.49   -2.29  [18O]2
   C[18O]2(g)       -6.51     -8.02   -1.50  C[18O]2
   Ca[13C][18O]3(s) -11.48     -3.32    8.16  Ca[13C][18O]3
   Ca[13C]O2[18O](s)  -5.63      2.08    7.71  Ca[13C]O2[18O]
@@ -765,14 +765,14 @@ O(0)          0.000e+00
   CaCO2[18O](s)    -3.67      4.04    7.71  CaCO2[18O]
   CaCO[18O]2(s)    -6.36      1.34    7.70  CaCO[18O]2
   Calcite          -1.46     -9.94   -8.48  CaCO3
-  CH4(g)          -25.89    -28.75   -2.86  CH4
+  CH4(g)          -25.35    -28.21   -2.86  CH4
   CO2(g)           -1.15     -2.62   -1.47  CO2
   CO[18O](g)       -3.53     -5.32   -1.79  CO[18O]
-  H2(g)           -12.63    -15.78   -3.15  H2
+  H2(g)           -12.50    -15.65   -3.15  H2
   H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
   H2O(g)           -1.51     -0.00    1.51  H2O
-  O2(g)           -57.93    -60.82   -2.89  O2
-  O[18O](g)       -60.63    -63.52   -2.89  O[18O]
+  O2(g)           -58.20    -61.09   -2.89  O2
+  O[18O](g)       -60.90    -63.79   -2.89  O[18O]
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -876,12 +876,12 @@ Calcite                                     0.00e+00
 
 Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
 Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
-Alpha 18O O2(aq)/H2O(l)                           1   -2.2373e-09             0
+Alpha 18O O2(aq)/H2O(l)                           1   -2.2795e-09             0
 Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1   -2.5535e-12             0
+Alpha 18O HCO3-/H2O(l)                            1   -4.5519e-12             0
 Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
 Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1   -1.9934e-09             0
+Alpha 18O CO3-2/H2O(l)                            1   -1.8096e-09             0
 Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
 Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
 
@@ -898,14 +898,14 @@ Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.503      Charge balance
-                                       pe  =  11.499      Adjusted to redox equilibrium
+                                       pe  =  11.498      Adjusted to redox equilibrium
                         Activity of water  =   0.998
                  Ionic strength (mol/kgw)  =   4.428e-03
                        Mass of water (kg)  =   9.971e-01
                  Total alkalinity (eq/kg)  =   3.009e-03
                        Total CO2 (mol/kg)  =   4.904e-03
                          Temperature (°C)  =  25.00
-                  Electrical balance (eq)  =   1.766e-13
+                  Electrical balance (eq)  =   5.037e-13
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
                                Iterations  =  17
                                   Total H  = 1.110126e+02
@@ -920,22 +920,22 @@ Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
    OH-             3.415e-08   3.176e-08    -7.467    -7.498    -0.032     (0)  
    H2O             5.556e+01   9.980e-01     1.745    -0.001     0.000     18.07
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -122.333  -122.333     0.000     (0)  
+   CH4             0.000e+00   0.000e+00  -122.330  -122.330     0.000     (0)  
 C(4)          4.904e-03
    HCO3-           2.915e-03   2.713e-03    -2.535    -2.567    -0.031     (0)  
    CO2             1.921e-03   1.923e-03    -2.716    -2.716     0.000     (0)  
    CaHCO3+         4.102e-05   3.825e-05    -4.387    -4.417    -0.030     (0)  
    CO[18O]         7.989e-06   7.997e-06    -5.097    -5.097     0.000     (0)  
    HCO2[18O]-      5.816e-06   5.413e-06    -5.235    -5.267    -0.031     (0)  
-   HCO[18O]O-      5.816e-06   5.413e-06    -5.235    -5.267    -0.031     (0)  
    HC[18O]O2-      5.816e-06   5.413e-06    -5.235    -5.267    -0.031     (0)  
+   HCO[18O]O-      5.816e-06   5.413e-06    -5.235    -5.267    -0.031     (0)  
    CaCO3           7.501e-07   7.509e-07    -6.125    -6.124     0.000     (0)  
    CO3-2           5.390e-07   4.046e-07    -6.268    -6.393    -0.125     (0)  
    CaHCO2[18O]+    8.184e-08   7.632e-08    -7.087    -7.117    -0.030     (0)  
    CaHCO[18O]O+    8.184e-08   7.632e-08    -7.087    -7.117    -0.030     (0)  
    CaHC[18O]O2+    8.184e-08   7.632e-08    -7.087    -7.117    -0.030     (0)  
-   HCO[18O]2-      1.160e-08   1.080e-08    -7.935    -7.967    -0.031     (0)  
    HC[18O]2O-      1.160e-08   1.080e-08    -7.935    -7.967    -0.031     (0)  
+   HCO[18O]2-      1.160e-08   1.080e-08    -7.935    -7.967    -0.031     (0)  
    HC[18O]O[18O]-   1.160e-08   1.080e-08    -7.935    -7.967    -0.031     (0)  
    C[18O]2         8.305e-09   8.314e-09    -8.081    -8.080     0.000     (0)  
 Ca            1.504e-03
@@ -944,62 +944,62 @@ Ca            1.504e-03
    CaCO3           7.501e-07   7.509e-07    -6.125    -6.124     0.000     (0)  
    CaH[13C]O3+     4.525e-07   4.219e-07    -6.344    -6.375    -0.030     (0)  
    CaHCO2[18O]+    8.184e-08   7.632e-08    -7.087    -7.117    -0.030     (0)  
-   CaHCO[18O]O+    8.184e-08   7.632e-08    -7.087    -7.117    -0.030     (0)  
    CaHC[18O]O2+    8.184e-08   7.632e-08    -7.087    -7.117    -0.030     (0)  
+   CaHCO[18O]O+    8.184e-08   7.632e-08    -7.087    -7.117    -0.030     (0)  
    Ca[13C]O3       8.262e-09   8.270e-09    -8.083    -8.082     0.000     (0)  
    CaCO2[18O]      4.490e-09   4.494e-09    -8.348    -8.347     0.000     (0)  
-H(0)          1.407e-39
-   H2              7.037e-40   7.044e-40   -39.153   -39.152     0.000     (0)  
-O(0)          1.679e-14
-   O2              8.360e-15   8.369e-15   -14.078   -14.077     0.000     (0)  
-   O[18O]          3.336e-17   3.339e-17   -16.477   -16.476     0.000     (0)  
+H(0)          1.410e-39
+   H2              7.048e-40   7.055e-40   -39.152   -39.152     0.000     (0)  
+O(0)          1.673e-14
+   O2              8.334e-15   8.342e-15   -14.079   -14.079     0.000     (0)  
+   O[18O]          3.326e-17   3.329e-17   -16.478   -16.478     0.000     (0)  
 [13C](-4)     0.000e+00
-   [13C]H4         0.000e+00   0.000e+00  -124.294  -124.294     0.000     (0)  
+   [13C]H4         0.000e+00   0.000e+00  -124.292  -124.291     0.000     (0)  
 [13C](4)      5.391e-05
    H[13C]O3-       3.215e-05   2.993e-05    -4.493    -4.524    -0.031     (0)  
    [13C]O2         2.101e-05   2.103e-05    -4.678    -4.677     0.000     (0)  
    CaH[13C]O3+     4.525e-07   4.219e-07    -6.344    -6.375    -0.030     (0)  
    [13C]O[18O]     8.736e-08   8.745e-08    -7.059    -7.058     0.000     (0)  
    H[13C]O2[18O]-   6.415e-08   5.971e-08    -7.193    -7.224    -0.031     (0)  
-   H[13C]O[18O]O-   6.415e-08   5.971e-08    -7.193    -7.224    -0.031     (0)  
    H[13C][18O]O2-   6.415e-08   5.971e-08    -7.193    -7.224    -0.031     (0)  
+   H[13C]O[18O]O-   6.415e-08   5.971e-08    -7.193    -7.224    -0.031     (0)  
    Ca[13C]O3       8.262e-09   8.270e-09    -8.083    -8.082     0.000     (0)  
    [13C]O3-2       5.937e-09   4.456e-09    -8.226    -8.351    -0.125     (0)  
-   CaH[13C]O2[18O]+   9.027e-10   8.418e-10    -9.044    -9.075    -0.030     (0)  
    CaH[13C]O[18O]O+   9.027e-10   8.418e-10    -9.044    -9.075    -0.030     (0)  
    CaH[13C][18O]O2+   9.027e-10   8.418e-10    -9.044    -9.075    -0.030     (0)  
+   CaH[13C]O2[18O]+   9.027e-10   8.418e-10    -9.044    -9.075    -0.030     (0)  
    H[13C]O[18O]2-   1.280e-10   1.191e-10    -9.893    -9.924    -0.031     (0)  
    H[13C][18O]2O-   1.280e-10   1.191e-10    -9.893    -9.924    -0.031     (0)  
    H[13C][18O]O[18O]-   1.280e-10   1.191e-10    -9.893    -9.924    -0.031     (0)  
    [13C][18O]2     9.082e-11   9.091e-11   -10.042   -10.041     0.000     (0)  
 [14C](-4)     0.000e+00
-   [14C]H4         0.000e+00   0.000e+00  -134.420  -134.419     0.000     (0)  
+   [14C]H4         0.000e+00   0.000e+00  -134.417  -134.416     0.000     (0)  
 [14C](4)      4.061e-15
    H[14C]O3-       2.430e-15   2.262e-15   -14.614   -14.645    -0.031     (0)  
    [14C]O2         1.574e-15   1.576e-15   -14.803   -14.802     0.000     (0)  
    CaH[14C]O3+     3.420e-17   3.189e-17   -16.466   -16.496    -0.030     (0)  
    [14C]O[18O]     6.547e-18   6.553e-18   -17.184   -17.184     0.000     (0)  
-   H[14C]O2[18O]-   4.849e-18   4.513e-18   -17.314   -17.346    -0.031     (0)  
    H[14C]O[18O]O-   4.849e-18   4.513e-18   -17.314   -17.346    -0.031     (0)  
+   H[14C]O2[18O]-   4.849e-18   4.513e-18   -17.314   -17.346    -0.031     (0)  
    H[14C][18O]O2-   4.849e-18   4.513e-18   -17.314   -17.346    -0.031     (0)  
    Ca[14C]O3       6.236e-19   6.242e-19   -18.205   -18.205     0.000     (0)  
    [14C]O3-2       4.481e-19   3.364e-19   -18.349   -18.473    -0.125     (0)  
    CaH[14C]O2[18O]+   6.824e-20   6.363e-20   -19.166   -19.196    -0.030     (0)  
-   CaH[14C]O[18O]O+   6.824e-20   6.363e-20   -19.166   -19.196    -0.030     (0)  
    CaH[14C][18O]O2+   6.824e-20   6.363e-20   -19.166   -19.196    -0.030     (0)  
+   CaH[14C]O[18O]O+   6.824e-20   6.363e-20   -19.166   -19.196    -0.030     (0)  
    H[14C]O[18O]2-   9.674e-21   9.005e-21   -20.014   -20.046    -0.031     (0)  
-   H[14C][18O]2O-   9.674e-21   9.005e-21   -20.014   -20.046    -0.031     (0)  
    H[14C][18O]O[18O]-   9.674e-21   9.005e-21   -20.014   -20.046    -0.031     (0)  
+   H[14C][18O]2O-   9.674e-21   9.005e-21   -20.014   -20.046    -0.031     (0)  
    [14C][18O]2     6.806e-21   6.813e-21   -20.167   -20.167     0.000     (0)  
 [18O](-2)     1.109e-01
    H2[18O]         1.108e-01   1.991e-03    -0.955    -2.701    -1.746     (0)  
    CO[18O]         7.989e-06   7.997e-06    -5.097    -5.097     0.000     (0)  
-   HCO2[18O]-      5.816e-06   5.413e-06    -5.235    -5.267    -0.031     (0)  
-   HCO[18O]O-      5.816e-06   5.413e-06    -5.235    -5.267    -0.031     (0)  
    HC[18O]O2-      5.816e-06   5.413e-06    -5.235    -5.267    -0.031     (0)  
-[18O](0)      3.343e-17
-   O[18O]          3.336e-17   3.339e-17   -16.477   -16.476     0.000     (0)  
-   [18O]2          3.328e-20   3.331e-20   -19.478   -19.477     0.000     (0)  
+   HCO[18O]O-      5.816e-06   5.413e-06    -5.235    -5.267    -0.031     (0)  
+   HCO2[18O]-      5.816e-06   5.413e-06    -5.235    -5.267    -0.031     (0)  
+[18O](0)      3.332e-17
+   O[18O]          3.326e-17   3.329e-17   -16.478   -16.478     0.000     (0)  
+   [18O]2          3.318e-20   3.321e-20   -19.479   -19.479     0.000     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
@@ -1033,7 +1033,7 @@ O(0)          1.679e-14
   H2(g)           -36.00    -39.15   -3.15  H2
   H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
   H2O(g)           -1.51     -0.00    1.51  H2O
-  O2(g)           -11.18    -14.08   -2.89  O2
+  O2(g)           -11.19    -14.08   -2.89  O2
   O[18O](g)       -13.89    -16.78   -2.89  O[18O]
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
@@ -1138,12 +1138,12 @@ Calcite                                     0.00e+00
 
 Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
 Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
-Alpha 18O O2(aq)/H2O(l)                           1   -2.2771e-09             0
+Alpha 18O O2(aq)/H2O(l)                           1   -2.2545e-09             0
 Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1   -1.9984e-12             0
+Alpha 18O HCO3-/H2O(l)                            1             0             0
 Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
 Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1   -2.0204e-09             0
+Alpha 18O CO3-2/H2O(l)                            1   -1.8202e-09             0
 Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
 Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
 
@@ -1160,14 +1160,14 @@ Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.750      Charge balance
-                                       pe  =  11.241      Adjusted to redox equilibrium
+                                       pe  =  11.210      Adjusted to redox equilibrium
                         Activity of water  =   0.998
                  Ionic strength (mol/kgw)  =   5.871e-03
                        Mass of water (kg)  =   9.971e-01
                  Total alkalinity (eq/kg)  =   4.012e-03
                        Total CO2 (mol/kg)  =   5.400e-03
                          Temperature (°C)  =  25.00
-                  Electrical balance (eq)  =   1.824e-13
+                  Electrical balance (eq)  =   5.094e-13
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
                                Iterations  =   4
                                   Total H  = 1.110126e+02
@@ -1182,22 +1182,22 @@ Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
    OH-             6.090e-08   5.607e-08    -7.215    -7.251    -0.036     (0)  
    H2O             5.556e+01   9.980e-01     1.745    -0.001     0.000     18.07
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -122.370  -122.369     0.001     (0)  
+   CH4             0.000e+00   0.000e+00  -122.123  -122.122     0.001     (0)  
 C(4)          5.400e-03
    HCO3-           3.868e-03   3.565e-03    -2.413    -2.448    -0.035     (0)  
    CO2             1.430e-03   1.432e-03    -2.845    -2.844     0.001     (0)  
    CaHCO3+         6.931e-05   6.403e-05    -4.159    -4.194    -0.034     (0)  
    HCO2[18O]-      7.717e-06   7.113e-06    -5.113    -5.148    -0.035     (0)  
-   HCO[18O]O-      7.717e-06   7.113e-06    -5.113    -5.148    -0.035     (0)  
    HC[18O]O2-      7.717e-06   7.113e-06    -5.113    -5.148    -0.035     (0)  
+   HCO[18O]O-      7.717e-06   7.113e-06    -5.113    -5.148    -0.035     (0)  
    CO[18O]         5.945e-06   5.953e-06    -5.226    -5.225     0.001     (0)  
    CaCO3           2.216e-06   2.219e-06    -5.654    -5.654     0.001     (0)  
    CO3-2           1.300e-06   9.385e-07    -5.886    -6.028    -0.142     (0)  
    CaHCO2[18O]+    1.383e-07   1.277e-07    -6.859    -6.894    -0.034     (0)  
-   CaHCO[18O]O+    1.383e-07   1.277e-07    -6.859    -6.894    -0.034     (0)  
    CaHC[18O]O2+    1.383e-07   1.277e-07    -6.859    -6.894    -0.034     (0)  
-   HCO[18O]2-      1.540e-08   1.419e-08    -7.813    -7.848    -0.035     (0)  
+   CaHCO[18O]O+    1.383e-07   1.277e-07    -6.859    -6.894    -0.034     (0)  
    HC[18O]2O-      1.540e-08   1.419e-08    -7.813    -7.848    -0.035     (0)  
+   HCO[18O]2-      1.540e-08   1.419e-08    -7.813    -7.848    -0.035     (0)  
    HC[18O]O[18O]-   1.540e-08   1.419e-08    -7.813    -7.848    -0.035     (0)  
    CaCO2[18O]      1.326e-08   1.328e-08    -7.877    -7.877     0.001     (0)  
    CO2[18O]-2      7.783e-09   5.618e-09    -8.109    -8.250    -0.142     (0)  
@@ -1208,30 +1208,30 @@ Ca            2.006e-03
    CaCO3           2.216e-06   2.219e-06    -5.654    -5.654     0.001     (0)  
    CaH[13C]O3+     7.650e-07   7.067e-07    -6.116    -6.151    -0.034     (0)  
    CaHCO2[18O]+    1.383e-07   1.277e-07    -6.859    -6.894    -0.034     (0)  
-   CaHCO[18O]O+    1.383e-07   1.277e-07    -6.859    -6.894    -0.034     (0)  
    CaHC[18O]O2+    1.383e-07   1.277e-07    -6.859    -6.894    -0.034     (0)  
+   CaHCO[18O]O+    1.383e-07   1.277e-07    -6.859    -6.894    -0.034     (0)  
    Ca[13C]O3       2.442e-08   2.445e-08    -7.612    -7.612     0.001     (0)  
    CaCO2[18O]      1.326e-08   1.328e-08    -7.877    -7.877     0.001     (0)  
-H(0)          1.483e-39
-   H2              7.415e-40   7.425e-40   -39.130   -39.129     0.001     (0)  
-O(0)          1.510e-14
-   O2              7.521e-15   7.531e-15   -14.124   -14.123     0.001     (0)  
-   O[18O]          3.001e-17   3.005e-17   -16.523   -16.522     0.001     (0)  
+H(0)          1.710e-39
+   H2              8.549e-40   8.560e-40   -39.068   -39.068     0.001     (0)  
+O(0)          1.136e-14
+   O2              5.658e-15   5.666e-15   -14.247   -14.247     0.001     (0)  
+   O[18O]          2.258e-17   2.261e-17   -16.646   -16.646     0.001     (0)  
 [13C](-4)     0.000e+00
-   [13C]H4         0.000e+00   0.000e+00  -124.331  -124.330     0.001     (0)  
+   [13C]H4         0.000e+00   0.000e+00  -124.084  -124.083     0.001     (0)  
 [13C](4)      5.947e-05
    H[13C]O3-       4.269e-05   3.935e-05    -4.370    -4.405    -0.035     (0)  
    [13C]O2         1.564e-05   1.566e-05    -4.806    -4.805     0.001     (0)  
    CaH[13C]O3+     7.650e-07   7.067e-07    -6.116    -6.151    -0.034     (0)  
    H[13C]O2[18O]-   8.518e-08   7.851e-08    -7.070    -7.105    -0.035     (0)  
-   H[13C]O[18O]O-   8.518e-08   7.851e-08    -7.070    -7.105    -0.035     (0)  
    H[13C][18O]O2-   8.518e-08   7.851e-08    -7.070    -7.105    -0.035     (0)  
+   H[13C]O[18O]O-   8.518e-08   7.851e-08    -7.070    -7.105    -0.035     (0)  
    [13C]O[18O]     6.505e-08   6.514e-08    -7.187    -7.186     0.001     (0)  
    Ca[13C]O3       2.442e-08   2.445e-08    -7.612    -7.612     0.001     (0)  
    [13C]O3-2       1.433e-08   1.034e-08    -7.844    -7.985    -0.142     (0)  
+   CaH[13C][18O]O2+   1.526e-09   1.410e-09    -8.816    -8.851    -0.034     (0)  
    CaH[13C]O2[18O]+   1.526e-09   1.410e-09    -8.816    -8.851    -0.034     (0)  
    CaH[13C]O[18O]O+   1.526e-09   1.410e-09    -8.816    -8.851    -0.034     (0)  
-   CaH[13C][18O]O2+   1.526e-09   1.410e-09    -8.816    -8.851    -0.034     (0)  
    H[13C]O[18O]2-   1.699e-10   1.566e-10    -9.770    -9.805    -0.035     (0)  
    H[13C][18O]2O-   1.699e-10   1.566e-10    -9.770    -9.805    -0.035     (0)  
    H[13C][18O]O[18O]-   1.699e-10   1.566e-10    -9.770    -9.805    -0.035     (0)  
@@ -1239,52 +1239,52 @@ O(0)          1.510e-14
    [13C]O2[18O]-2   8.578e-11   6.191e-11   -10.067   -10.208    -0.142     (0)  
    [13C][18O]2     6.763e-11   6.772e-11   -10.170   -10.169     0.001     (0)  
 [14C](-4)     0.000e+00
-   [14C]H4         0.000e+00   0.000e+00  -134.499  -134.499     0.001     (0)  
+   [14C]H4         0.000e+00   0.000e+00  -134.252  -134.251     0.001     (0)  
 [14C](4)      4.061e-15
    H[14C]O3-       2.922e-15   2.694e-15   -14.534   -14.570    -0.035     (0)  
    [14C]O2         1.062e-15   1.063e-15   -14.974   -14.973     0.001     (0)  
    CaH[14C]O3+     5.236e-17   4.837e-17   -16.281   -16.315    -0.034     (0)  
-   H[14C]O2[18O]-   5.831e-18   5.374e-18   -17.234   -17.270    -0.035     (0)  
-   H[14C]O[18O]O-   5.831e-18   5.374e-18   -17.234   -17.270    -0.035     (0)  
    H[14C][18O]O2-   5.831e-18   5.374e-18   -17.234   -17.270    -0.035     (0)  
+   H[14C]O[18O]O-   5.831e-18   5.374e-18   -17.234   -17.270    -0.035     (0)  
+   H[14C]O2[18O]-   5.831e-18   5.374e-18   -17.234   -17.270    -0.035     (0)  
    [14C]O[18O]     4.414e-18   4.420e-18   -17.355   -17.355     0.001     (0)  
    Ca[14C]O3       1.669e-18   1.671e-18   -17.777   -17.777     0.001     (0)  
    [14C]O3-2       9.796e-19   7.070e-19   -18.009   -18.151    -0.142     (0)  
    CaH[14C]O2[18O]+   1.045e-19   9.651e-20   -18.981   -19.015    -0.034     (0)  
-   CaH[14C]O[18O]O+   1.045e-19   9.651e-20   -18.981   -19.015    -0.034     (0)  
    CaH[14C][18O]O2+   1.045e-19   9.651e-20   -18.981   -19.015    -0.034     (0)  
-   H[14C]O[18O]2-   1.163e-20   1.072e-20   -19.934   -19.970    -0.035     (0)  
-   H[14C][18O]2O-   1.163e-20   1.072e-20   -19.934   -19.970    -0.035     (0)  
+   CaH[14C]O[18O]O+   1.045e-19   9.651e-20   -18.981   -19.015    -0.034     (0)  
    H[14C][18O]O[18O]-   1.163e-20   1.072e-20   -19.934   -19.970    -0.035     (0)  
+   H[14C][18O]2O-   1.163e-20   1.072e-20   -19.934   -19.970    -0.035     (0)  
+   H[14C]O[18O]2-   1.163e-20   1.072e-20   -19.934   -19.970    -0.035     (0)  
    Ca[14C]O2[18O]   9.991e-21   1.000e-20   -20.000   -20.000     0.001     (0)  
    [14C]O2[18O]-2   5.863e-21   4.232e-21   -20.232   -20.373    -0.142     (0)  
    [14C][18O]2     4.589e-21   4.595e-21   -20.338   -20.338     0.001     (0)  
 [18O](-2)     1.109e-01
    H2[18O]         1.108e-01   1.991e-03    -0.955    -2.701    -1.746     (0)  
    HCO2[18O]-      7.717e-06   7.113e-06    -5.113    -5.148    -0.035     (0)  
-   HCO[18O]O-      7.717e-06   7.113e-06    -5.113    -5.148    -0.035     (0)  
    HC[18O]O2-      7.717e-06   7.113e-06    -5.113    -5.148    -0.035     (0)  
+   HCO[18O]O-      7.717e-06   7.113e-06    -5.113    -5.148    -0.035     (0)  
    CO[18O]         5.945e-06   5.953e-06    -5.226    -5.225     0.001     (0)  
    CaHCO2[18O]+    1.383e-07   1.277e-07    -6.859    -6.894    -0.034     (0)  
    CaHCO[18O]O+    1.383e-07   1.277e-07    -6.859    -6.894    -0.034     (0)  
    CaHC[18O]O2+    1.383e-07   1.277e-07    -6.859    -6.894    -0.034     (0)  
-[18O](0)      3.007e-17
-   O[18O]          3.001e-17   3.005e-17   -16.523   -16.522     0.001     (0)  
-   [18O]2          2.994e-20   2.998e-20   -19.524   -19.523     0.001     (0)  
+[18O](0)      2.262e-17
+   O[18O]          2.258e-17   2.261e-17   -16.646   -16.646     0.001     (0)  
+   [18O]2          2.252e-20   2.256e-20   -19.647   -19.647     0.001     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
   [13C][18O]2(g)   -8.70    -10.21   -1.50  [13C][18O]2
-  [13C]H4(g)     -121.47   -124.33   -2.86  [13C]H4
+  [13C]H4(g)     -121.22   -124.08   -2.86  [13C]H4
   [13C]O2(g)       -3.34     -4.81   -1.47  [13C]O2
   [13C]O[18O](g)   -5.72     -7.51   -1.79  [13C]O[18O]
   [14C][18O]2(g)  -18.87    -20.37   -1.50  [14C][18O]2
-  [14C]H4(g)     -131.64   -134.50   -2.86  [14C]H4
+  [14C]H4(g)     -131.39   -134.25   -2.86  [14C]H4
   [14C]O2(g)      -13.50    -14.97   -1.47  [14C]O2
   [14C]O[18O](g)  -15.89    -17.67   -1.79  [14C]O[18O]
-  [18O]2(g)       -17.23    -19.52   -2.29  [18O]2
+  [18O]2(g)       -17.36    -19.65   -2.29  [18O]2
   C[18O]2(g)       -6.74     -8.24   -1.50  C[18O]2
   Ca[13C][18O]3(s) -10.42     -2.26    8.16  Ca[13C][18O]3
   Ca[13C]O2[18O](s)  -4.57      3.14    7.71  Ca[13C]O2[18O]
@@ -1298,14 +1298,14 @@ O(0)          1.510e-14
   CaCO2[18O](s)    -2.61      5.10    7.71  CaCO2[18O]
   CaCO[18O]2(s)    -5.30      2.40    7.70  CaCO[18O]2
   Calcite          -0.40     -8.88   -8.48  CaCO3
-  CH4(g)         -119.51   -122.37   -2.86  CH4
+  CH4(g)         -119.26   -122.12   -2.86  CH4
   CO2(g)           -1.38     -2.84   -1.47  CO2
   CO[18O](g)       -3.76     -5.54   -1.79  CO[18O]
-  H2(g)           -35.98    -39.13   -3.15  H2
+  H2(g)           -35.92    -39.07   -3.15  H2
   H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
   H2O(g)           -1.51     -0.00    1.51  H2O
-  O2(g)           -11.23    -14.12   -2.89  O2
-  O[18O](g)       -13.93    -16.82   -2.89  O[18O]
+  O2(g)           -11.35    -14.25   -2.89  O2
+  O[18O](g)       -14.05    -16.95   -2.89  O[18O]
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -1412,12 +1412,12 @@ Calcite                                     5.60e-05
 
 Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
 Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
-Alpha 18O O2(aq)/H2O(l)                           1   -2.2738e-09             0
+Alpha 18O O2(aq)/H2O(l)                           1   -2.2545e-09             0
 Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1    8.8818e-13             0
+Alpha 18O HCO3-/H2O(l)                            1   -2.2204e-13             0
 Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
 Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1   -1.7115e-09             0
+Alpha 18O CO3-2/H2O(l)                            1    -1.653e-09             0
 Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
 Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
 Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
@@ -1437,16 +1437,16 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.989      Charge balance
-                                       pe  =  10.984      Adjusted to redox equilibrium
+                                       pe  =  10.791      Adjusted to redox equilibrium
                         Activity of water  =   0.998
                  Ionic strength (mol/kgw)  =   7.138e-03
                        Mass of water (kg)  =   9.971e-01
                  Total alkalinity (eq/kg)  =   4.902e-03
                        Total CO2 (mol/kg)  =   5.841e-03
                          Temperature (°C)  =  25.00
-                  Electrical balance (eq)  =   1.824e-13
+                  Electrical balance (eq)  =   5.094e-13
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
-                               Iterations  =  73
+                               Iterations  =  77
                                   Total H  = 1.110126e+02
                                   Total O  = 5.540996e+01
 
@@ -1459,24 +1459,24 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
    OH-             1.063e-07   9.713e-08    -6.973    -7.013    -0.039     (0)  
    H2O             5.556e+01   9.980e-01     1.745    -0.001     0.000     18.07
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -122.385  -122.384     0.001     (0)  
+   CH4             0.000e+00   0.000e+00  -120.842  -120.842     0.001     (0)  
 C(4)          5.841e-03
    HCO3-           4.704e-03   4.304e-03    -2.328    -2.366    -0.039     (0)  
    CO2             9.959e-04   9.976e-04    -3.002    -3.001     0.001     (0)  
    CaHCO3+         9.933e-05   9.112e-05    -4.003    -4.040    -0.037     (0)  
-   HCO2[18O]-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    HC[18O]O2-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
+   HCO[18O]O-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
+   HCO2[18O]-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    CaCO3           5.461e-06   5.470e-06    -5.263    -5.262     0.001     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CO3-2           2.802e-06   1.963e-06    -5.553    -5.707    -0.155     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaCO2[18O]      3.269e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
+   HC[18O]O[18O]-   1.873e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HCO[18O]2-      1.873e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HC[18O]2O-      1.873e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
-   HC[18O]O[18O]-   1.873e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    CO2[18O]-2      1.677e-08   1.175e-08    -7.776    -7.930    -0.155     (0)  
 Ca            2.451e-03
    Ca+2            2.345e-03   1.659e-03    -2.630    -2.780    -0.150     (0)  
@@ -1484,50 +1484,50 @@ Ca            2.451e-03
    CaCO3           5.461e-06   5.470e-06    -5.263    -5.262     0.001     (0)  
    CaH[13C]O3+     1.097e-06   1.006e-06    -5.960    -5.997    -0.037     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    Ca[13C]O3       6.023e-08   6.033e-08    -7.220    -7.219     0.001     (0)  
    CaCO2[18O]      3.269e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-H(0)          1.609e-39
-   H2              8.044e-40   8.057e-40   -39.095   -39.094     0.001     (0)  
-O(0)          1.282e-14
-   O2              6.385e-15   6.396e-15   -14.195   -14.194     0.001     (0)  
-   O[18O]          2.548e-17   2.552e-17   -16.594   -16.593     0.001     (0)  
+H(0)          3.910e-39
+   H2              1.955e-39   1.958e-39   -38.709   -38.708     0.001     (0)  
+O(0)          2.171e-15
+   O2              1.081e-15   1.083e-15   -14.966   -14.965     0.001     (0)  
+   O[18O]          4.314e-18   4.321e-18   -17.365   -17.364     0.001     (0)  
 [13C](-4)     0.000e+00
-   [13C]H4         0.000e+00   0.000e+00  -124.346  -124.345     0.001     (0)  
+   [13C]H4         0.000e+00   0.000e+00  -122.803  -122.802     0.001     (0)  
 [13C](4)      6.441e-05
    H[13C]O3-       5.195e-05   4.753e-05    -4.284    -4.323    -0.039     (0)  
    [13C]O2         1.090e-05   1.092e-05    -4.962    -4.962     0.001     (0)  
    CaH[13C]O3+     1.097e-06   1.006e-06    -5.960    -5.997    -0.037     (0)  
-   H[13C]O2[18O]-   1.037e-07   9.483e-08    -6.984    -7.023    -0.039     (0)  
-   H[13C]O[18O]O-   1.037e-07   9.483e-08    -6.984    -7.023    -0.039     (0)  
    H[13C][18O]O2-   1.037e-07   9.483e-08    -6.984    -7.023    -0.039     (0)  
+   H[13C]O[18O]O-   1.037e-07   9.483e-08    -6.984    -7.023    -0.039     (0)  
+   H[13C]O2[18O]-   1.037e-07   9.483e-08    -6.984    -7.023    -0.039     (0)  
    Ca[13C]O3       6.023e-08   6.033e-08    -7.220    -7.219     0.001     (0)  
    [13C]O[18O]     4.534e-08   4.542e-08    -7.343    -7.343     0.001     (0)  
    [13C]O3-2       3.090e-08   2.164e-08    -7.510    -7.665    -0.155     (0)  
+   CaH[13C][18O]O2+   2.189e-09   2.008e-09    -8.660    -8.697    -0.037     (0)  
    CaH[13C]O2[18O]+   2.189e-09   2.008e-09    -8.660    -8.697    -0.037     (0)  
    CaH[13C]O[18O]O+   2.189e-09   2.008e-09    -8.660    -8.697    -0.037     (0)  
-   CaH[13C][18O]O2+   2.189e-09   2.008e-09    -8.660    -8.697    -0.037     (0)  
    Ca[13C]O2[18O]   3.605e-10   3.611e-10    -9.443    -9.442     0.001     (0)  
-   H[13C]O[18O]2-   2.068e-10   1.892e-10    -9.684    -9.723    -0.039     (0)  
-   H[13C][18O]2O-   2.068e-10   1.892e-10    -9.684    -9.723    -0.039     (0)  
    H[13C][18O]O[18O]-   2.068e-10   1.892e-10    -9.684    -9.723    -0.039     (0)  
+   H[13C][18O]2O-   2.068e-10   1.892e-10    -9.684    -9.723    -0.039     (0)  
+   H[13C]O[18O]2-   2.068e-10   1.892e-10    -9.684    -9.723    -0.039     (0)  
    [13C]O2[18O]-2   1.849e-10   1.295e-10    -9.733    -9.888    -0.155     (0)  
 [14C](-4)     0.000e+00
-   [14C]H4         0.000e+00   0.000e+00  -134.553  -134.552     0.001     (0)  
+   [14C]H4         0.000e+00   0.000e+00  -133.011  -133.010     0.001     (0)  
 [14C](4)      4.023e-15
    H[14C]O3-       3.250e-15   2.973e-15   -14.488   -14.527    -0.039     (0)  
    [14C]O2         6.762e-16   6.773e-16   -15.170   -15.169     0.001     (0)  
    CaH[14C]O3+     6.862e-17   6.295e-17   -16.164   -16.201    -0.037     (0)  
-   H[14C]O2[18O]-   6.483e-18   5.931e-18   -17.188   -17.227    -0.039     (0)  
-   H[14C]O[18O]O-   6.483e-18   5.931e-18   -17.188   -17.227    -0.039     (0)  
    H[14C][18O]O2-   6.483e-18   5.931e-18   -17.188   -17.227    -0.039     (0)  
+   H[14C]O[18O]O-   6.483e-18   5.931e-18   -17.188   -17.227    -0.039     (0)  
+   H[14C]O2[18O]-   6.483e-18   5.931e-18   -17.188   -17.227    -0.039     (0)  
    Ca[14C]O3       3.762e-18   3.768e-18   -17.425   -17.424     0.001     (0)  
    [14C]O[18O]     2.812e-18   2.816e-18   -17.551   -17.550     0.001     (0)  
    [14C]O3-2       1.930e-18   1.352e-18   -17.715   -17.869    -0.155     (0)  
    CaH[14C]O2[18O]+   1.369e-19   1.256e-19   -18.864   -18.901    -0.037     (0)  
-   CaH[14C]O[18O]O+   1.369e-19   1.256e-19   -18.864   -18.901    -0.037     (0)  
    CaH[14C][18O]O2+   1.369e-19   1.256e-19   -18.864   -18.901    -0.037     (0)  
+   CaH[14C]O[18O]O+   1.369e-19   1.256e-19   -18.864   -18.901    -0.037     (0)  
    Ca[14C]O2[18O]   2.252e-20   2.255e-20   -19.648   -19.647     0.001     (0)  
    H[14C]O[18O]2-   1.294e-20   1.183e-20   -19.888   -19.927    -0.039     (0)  
    H[14C][18O]2O-   1.294e-20   1.183e-20   -19.888   -19.927    -0.039     (0)  
@@ -1536,29 +1536,29 @@ O(0)          1.282e-14
 [18O](-2)     1.109e-01
    H2[18O]         1.108e-01   1.991e-03    -0.955    -2.701    -1.746     (0)  
    HCO2[18O]-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    HC[18O]O2-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
+   HCO[18O]O-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-[18O](0)      2.553e-17
-   O[18O]          2.548e-17   2.552e-17   -16.594   -16.593     0.001     (0)  
-   [18O]2          2.542e-20   2.546e-20   -19.595   -19.594     0.001     (0)  
+   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+[18O](0)      4.323e-18
+   O[18O]          4.314e-18   4.321e-18   -17.365   -17.364     0.001     (0)  
+   [18O]2          4.304e-21   4.311e-21   -20.366   -20.365     0.001     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
   [13C][18O]2(g)   -8.86    -10.36   -1.50  [13C][18O]2
-  [13C]H4(g)     -121.48   -124.34   -2.86  [13C]H4
+  [13C]H4(g)     -119.94   -122.80   -2.86  [13C]H4
   [13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
   [13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
   [14C][18O]2(g)  -19.07    -20.57   -1.50  [14C][18O]2
-  [14C]H4(g)     -131.69   -134.55   -2.86  [14C]H4
+  [14C]H4(g)     -130.15   -133.01   -2.86  [14C]H4
   [14C]O2(g)      -13.70    -15.17   -1.47  [14C]O2
   [14C]O[18O](g)  -16.08    -17.87   -1.79  [14C]O[18O]
-  [18O]2(g)       -17.30    -19.59   -2.29  [18O]2
+  [18O]2(g)       -18.08    -20.37   -2.29  [18O]2
   C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
   Ca[13C][18O]3(s) -10.03     -1.87    8.16  Ca[13C][18O]3
   Ca[13C]O2[18O](s)  -4.17      3.53    7.71  Ca[13C]O2[18O]
@@ -1572,14 +1572,14 @@ O(0)          1.282e-14
   CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
   CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
   Calcite          -0.01     -8.49   -8.48  CaCO3
-  CH4(g)         -119.52   -122.38   -2.86  CH4
+  CH4(g)         -117.98   -120.84   -2.86  CH4
   CO2(g)           -1.53     -3.00   -1.47  CO2
   CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-  H2(g)           -35.94    -39.09   -3.15  H2
+  H2(g)           -35.56    -38.71   -3.15  H2
   H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
   H2O(g)           -1.51     -0.00    1.51  H2O
-  O2(g)           -11.30    -14.19   -2.89  O2
-  O[18O](g)       -14.00    -16.89   -2.89  O[18O]
+  O2(g)           -12.07    -14.97   -2.89  O2
+  O[18O](g)       -14.77    -17.67   -2.89  O[18O]
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -1603,6 +1603,12 @@ Beginning of batch-reaction calculations.
 
 Reaction step 1.
 
+WARNING: Maximum iterations exceeded, 100
+
+WARNING: Numerical method failed with this set of convergence parameters.
+
+WARNING: Trying reduced tolerance 1e-16 ...
+
 Using solution 1.	Solution after simulation 12.
 Using solid solution assemblage 1.	With [14C]
 Using reaction 1.	
@@ -1664,7 +1670,6 @@ Calcite                                     5.00e-04
      R(18O) H2O(l)       	 1.99518e-03	        -4.9969  permil    
      R(18O) OH-          	 1.92121e-03	        -41.884  permil    
      R(18O) H3O+         	 2.04132e-03	         18.011  permil    
-     R(18O) O2(aq)       	 1.99518e-03	        -4.9969  permil    
      R(13C) CO2(aq)      	 1.09594e-02	        -19.751  permil    
      R(14C) CO2(aq)      	 6.25457e-13	          53.19  pmc       
      R(18O) CO2(aq)      	 2.07915e-03	         36.877  permil    
@@ -1674,6 +1679,8 @@ Calcite                                     5.00e-04
      R(18O) CO3-2        	 1.99518e-03	        -4.9969  permil    
      R(13C) CO3-2        	 1.10389e-02	        -12.642  permil    
      R(14C) CO3-2        	 6.34562e-13	         53.964  pmc       
+     R(13C) CH4(aq)      	 1.09594e-02	        -19.751  permil    
+     R(14C) CH4(aq)      	 6.25457e-13	          53.19  pmc       
      R(18O) Calcite      	 2.05262e-03	         23.649  permil    
      R(13C) Calcite      	 1.10766e-02	        -9.2642  permil    
      R(14C) Calcite      	 6.38911e-13	         54.334  pmc       
@@ -1686,14 +1693,15 @@ Calcite                                     5.00e-04
 
 Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
 Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
-Alpha 18O O2(aq)/H2O(l)                           1   -2.2267e-09             0
 Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1   -8.8818e-13             0
+Alpha 18O HCO3-/H2O(l)                            1    6.6613e-13             0
 Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
 Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1   -1.7817e-09             0
+Alpha 18O CO3-2/H2O(l)                            1   -1.7905e-09             0
 Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
 Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
+Alpha 13C CH4(aq)/CO2(aq)                         1   -1.7431e-11             0
+Alpha 14C CH4(aq)/CO2(aq)                         1    -4.885e-12             0
 Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
 Alpha 13C Calcite/CO2(aq)                    1.0107        10.641        10.641
 Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
@@ -1711,16 +1719,16 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.989      Charge balance
-                                       pe  =  10.946      Adjusted to redox equilibrium
+                                       pe  =  -1.455      Adjusted to redox equilibrium
                         Activity of water  =   0.998
                  Ionic strength (mol/kgw)  =   7.138e-03
                        Mass of water (kg)  =   9.971e-01
                  Total alkalinity (eq/kg)  =   4.902e-03
                        Total CO2 (mol/kg)  =   5.841e-03
                          Temperature (°C)  =  25.00
-                  Electrical balance (eq)  =   1.824e-13
+                  Electrical balance (eq)  =   5.094e-13
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
-                               Iterations  =  71
+                               Iterations  = 133 (234 overall)
                                   Total H  = 1.110126e+02
                                   Total O  = 5.540996e+01
 
@@ -1732,14 +1740,14 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
    H3O+            1.111e-07   1.027e-07    -6.954    -6.989    -0.034      0.00
    OH-             1.063e-07   9.713e-08    -6.973    -7.013    -0.039     (0)  
    H2O             5.556e+01   9.980e-01     1.745    -0.001     0.000     18.07
-C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -122.078  -122.078     0.001     (0)  
+C(-4)         1.346e-23
+   CH4             1.346e-23   1.348e-23   -22.871   -22.870     0.001     (0)  
 C(4)          5.841e-03
    HCO3-           4.704e-03   4.304e-03    -2.328    -2.366    -0.039     (0)  
    CO2             9.959e-04   9.975e-04    -3.002    -3.001     0.001     (0)  
    CaHCO3+         9.933e-05   9.112e-05    -4.003    -4.040    -0.037     (0)  
-   HCO2[18O]-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    HCO[18O]O-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
+   HCO2[18O]-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    HC[18O]O2-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    CaCO3           5.461e-06   5.470e-06    -5.263    -5.262     0.001     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
@@ -1748,9 +1756,9 @@ C(4)          5.841e-03
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaCO2[18O]      3.269e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
+   HC[18O]O[18O]-   1.873e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HCO[18O]2-      1.873e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HC[18O]2O-      1.873e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
-   HC[18O]O[18O]-   1.873e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    CO2[18O]-2      1.677e-08   1.175e-08    -7.776    -7.930    -0.155     (0)  
 Ca            2.451e-03
    Ca+2            2.345e-03   1.659e-03    -2.630    -2.780    -0.150     (0)  
@@ -1758,23 +1766,23 @@ Ca            2.451e-03
    CaCO3           5.461e-06   5.470e-06    -5.263    -5.262     0.001     (0)  
    CaH[13C]O3+     1.098e-06   1.007e-06    -5.959    -5.997    -0.037     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    Ca[13C]O3       6.028e-08   6.038e-08    -7.220    -7.219     0.001     (0)  
    CaCO2[18O]      3.269e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-H(0)          1.919e-39
-   H2              9.597e-40   9.612e-40   -39.018   -39.017     0.001     (0)  
-O(0)          9.008e-15
-   O2              4.486e-15   4.493e-15   -14.348   -14.347     0.001     (0)  
-   O[18O]          1.790e-17   1.793e-17   -16.747   -16.746     0.001     (0)  
-[13C](-4)     0.000e+00
-   [13C]H4         0.000e+00   0.000e+00  -124.039  -124.038     0.001     (0)  
+H(0)          1.216e-14
+   H2              6.081e-15   6.091e-15   -14.216   -14.215     0.001     (0)  
+O(0)          0.000e+00
+   O2              0.000e+00   0.000e+00   -63.952   -63.951     0.001     (0)  
+   O[18O]          0.000e+00   0.000e+00   -66.351   -66.350     0.001     (0)  
+[13C](-4)     1.475e-25
+   [13C]H4         1.475e-25   1.477e-25   -24.831   -24.831     0.001     (0)  
 [13C](4)      6.447e-05
    H[13C]O3-       5.200e-05   4.757e-05    -4.284    -4.323    -0.039     (0)  
    [13C]O2         1.091e-05   1.093e-05    -4.962    -4.961     0.001     (0)  
    CaH[13C]O3+     1.098e-06   1.007e-06    -5.959    -5.997    -0.037     (0)  
-   H[13C]O2[18O]-   1.038e-07   9.492e-08    -6.984    -7.023    -0.039     (0)  
    H[13C]O[18O]O-   1.038e-07   9.492e-08    -6.984    -7.023    -0.039     (0)  
+   H[13C]O2[18O]-   1.038e-07   9.492e-08    -6.984    -7.023    -0.039     (0)  
    H[13C][18O]O2-   1.038e-07   9.492e-08    -6.984    -7.023    -0.039     (0)  
    Ca[13C]O3       6.028e-08   6.038e-08    -7.220    -7.219     0.001     (0)  
    [13C]O[18O]     4.539e-08   4.546e-08    -7.343    -7.342     0.001     (0)  
@@ -1783,56 +1791,56 @@ O(0)          9.008e-15
    CaH[13C]O[18O]O+   2.191e-09   2.010e-09    -8.659    -8.697    -0.037     (0)  
    CaH[13C][18O]O2+   2.191e-09   2.010e-09    -8.659    -8.697    -0.037     (0)  
    Ca[13C]O2[18O]   3.608e-10   3.614e-10    -9.443    -9.442     0.001     (0)  
-   H[13C]O[18O]2-   2.070e-10   1.894e-10    -9.684    -9.723    -0.039     (0)  
-   H[13C][18O]2O-   2.070e-10   1.894e-10    -9.684    -9.723    -0.039     (0)  
    H[13C][18O]O[18O]-   2.070e-10   1.894e-10    -9.684    -9.723    -0.039     (0)  
+   H[13C][18O]2O-   2.070e-10   1.894e-10    -9.684    -9.723    -0.039     (0)  
+   H[13C]O[18O]2-   2.070e-10   1.894e-10    -9.684    -9.723    -0.039     (0)  
    [13C]O2[18O]-2   1.851e-10   1.297e-10    -9.733    -9.887    -0.155     (0)  
-[14C](-4)     0.000e+00
-   [14C]H4         0.000e+00   0.000e+00  -134.282  -134.281     0.001     (0)  
+[14C](-4)     8.417e-36
+   [14C]H4         8.417e-36   8.431e-36   -35.075   -35.074     0.001     (0)  
 [14C](4)      3.706e-15
    H[14C]O3-       2.994e-15   2.739e-15   -14.524   -14.562    -0.039     (0)  
    [14C]O2         6.229e-16   6.239e-16   -15.206   -15.205     0.001     (0)  
    CaH[14C]O3+     6.321e-17   5.799e-17   -16.199   -16.237    -0.037     (0)  
-   H[14C]O2[18O]-   5.973e-18   5.464e-18   -17.224   -17.262    -0.039     (0)  
-   H[14C]O[18O]O-   5.973e-18   5.464e-18   -17.224   -17.262    -0.039     (0)  
    H[14C][18O]O2-   5.973e-18   5.464e-18   -17.224   -17.262    -0.039     (0)  
+   H[14C]O[18O]O-   5.973e-18   5.464e-18   -17.224   -17.262    -0.039     (0)  
+   H[14C]O2[18O]-   5.973e-18   5.464e-18   -17.224   -17.262    -0.039     (0)  
    Ca[14C]O3       3.465e-18   3.471e-18   -17.460   -17.460     0.001     (0)  
    [14C]O[18O]     2.590e-18   2.594e-18   -17.587   -17.586     0.001     (0)  
    [14C]O3-2       1.778e-18   1.245e-18   -17.750   -17.905    -0.155     (0)  
    CaH[14C]O2[18O]+   1.261e-19   1.157e-19   -18.899   -18.937    -0.037     (0)  
-   CaH[14C]O[18O]O+   1.261e-19   1.157e-19   -18.899   -18.937    -0.037     (0)  
    CaH[14C][18O]O2+   1.261e-19   1.157e-19   -18.899   -18.937    -0.037     (0)  
+   CaH[14C]O[18O]O+   1.261e-19   1.157e-19   -18.899   -18.937    -0.037     (0)  
    Ca[14C]O2[18O]   2.074e-20   2.078e-20   -19.683   -19.682     0.001     (0)  
-   H[14C]O[18O]2-   1.192e-20   1.090e-20   -19.924   -19.962    -0.039     (0)  
    H[14C][18O]2O-   1.192e-20   1.090e-20   -19.924   -19.962    -0.039     (0)  
    H[14C][18O]O[18O]-   1.192e-20   1.090e-20   -19.924   -19.962    -0.039     (0)  
+   H[14C]O[18O]2-   1.192e-20   1.090e-20   -19.924   -19.962    -0.039     (0)  
    [14C]O2[18O]-2   1.064e-20   7.454e-21   -19.973   -20.128    -0.155     (0)  
 [18O](-2)     1.109e-01
    H2[18O]         1.108e-01   1.991e-03    -0.955    -2.701    -1.746     (0)  
    HCO2[18O]-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    HC[18O]O2-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
+   HCO[18O]O-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-[18O](0)      1.794e-17
-   O[18O]          1.790e-17   1.793e-17   -16.747   -16.746     0.001     (0)  
-   [18O]2          1.786e-20   1.789e-20   -19.748   -19.747     0.001     (0)  
+[18O](0)      0.000e+00
+   O[18O]          0.000e+00   0.000e+00   -66.351   -66.350     0.001     (0)  
+   [18O]2          0.000e+00   0.000e+00   -69.352   -69.351     0.001     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
   [13C][18O]2(g)   -8.86    -10.36   -1.50  [13C][18O]2
-  [13C]H4(g)     -121.18   -124.04   -2.86  [13C]H4
+  [13C]H4(g)      -21.97    -24.83   -2.86  [13C]H4
   [13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
   [13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
   [14C][18O]2(g)  -19.10    -20.60   -1.50  [14C][18O]2
-  [14C]H4(g)     -131.42   -134.28   -2.86  [14C]H4
+  [14C]H4(g)      -32.21    -35.07   -2.86  [14C]H4
   [14C]O2(g)      -13.74    -15.20   -1.47  [14C]O2
   [14C]O[18O](g)  -16.12    -17.90   -1.79  [14C]O[18O]
-  [18O]2(g)       -17.46    -19.75   -2.29  [18O]2
+  [18O]2(g)       -67.06    -69.35   -2.29  [18O]2
   C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
   Ca[13C][18O]3(s) -10.03     -1.87    8.16  Ca[13C][18O]3
   Ca[13C]O2[18O](s)  -4.17      3.53    7.71  Ca[13C]O2[18O]
@@ -1846,14 +1854,14 @@ O(0)          9.008e-15
   CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
   CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
   Calcite          -0.01     -8.49   -8.48  CaCO3
-  CH4(g)         -119.22   -122.08   -2.86  CH4
+  CH4(g)          -20.01    -22.87   -2.86  CH4
   CO2(g)           -1.53     -3.00   -1.47  CO2
   CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-  H2(g)           -35.87    -39.02   -3.15  H2
+  H2(g)           -11.07    -14.22   -3.15  H2
   H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
   H2O(g)           -1.51     -0.00    1.51  H2O
-  O2(g)           -11.46    -14.35   -2.89  O2
-  O[18O](g)       -14.16    -17.05   -2.89  O[18O]
+  O2(g)           -61.06    -63.95   -2.89  O2
+  O[18O](g)       -63.76    -66.65   -2.89  O[18O]
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -1968,14 +1976,14 @@ Calcite                                     5.00e-04
 Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
 Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
 Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1   -7.4385e-12             0
+Alpha 18O HCO3-/H2O(l)                            1   -8.2157e-12             0
 Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
 Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1   -1.6691e-09             0
+Alpha 18O CO3-2/H2O(l)                            1    -1.542e-09             0
 Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
 Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
-Alpha 13C CH4(aq)/CO2(aq)                         1    7.1054e-12             0
-Alpha 14C CH4(aq)/CO2(aq)                         1    1.5321e-11             0
+Alpha 13C CH4(aq)/CO2(aq)                         1    3.1086e-12             0
+Alpha 14C CH4(aq)/CO2(aq)                         1   -3.1086e-12             0
 Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
 Alpha 13C Calcite/CO2(aq)                    1.0107        10.641        10.641
 Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
@@ -1993,16 +2001,16 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.989      Charge balance
-                                       pe  =  -1.710      Adjusted to redox equilibrium
+                                       pe  =  -1.627      Adjusted to redox equilibrium
                         Activity of water  =   0.998
                  Ionic strength (mol/kgw)  =   7.138e-03
                        Mass of water (kg)  =   9.971e-01
                  Total alkalinity (eq/kg)  =   4.902e-03
                        Total CO2 (mol/kg)  =   5.840e-03
                          Temperature (°C)  =  25.00
-                  Electrical balance (eq)  =   1.824e-13
+                  Electrical balance (eq)  =   5.094e-13
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
-                               Iterations  =  66 (167 overall)
+                               Iterations  =  79 (180 overall)
                                   Total H  = 1.110126e+02
                                   Total O  = 5.540996e+01
 
@@ -2014,25 +2022,25 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
    H3O+            1.111e-07   1.027e-07    -6.954    -6.989    -0.034      0.00
    OH-             1.063e-07   9.713e-08    -6.973    -7.013    -0.039     (0)  
    H2O             5.556e+01   9.980e-01     1.745    -0.001     0.000     18.07
-C(-4)         1.477e-21
-   CH4             1.477e-21   1.480e-21   -20.831   -20.830     0.001     (0)  
+C(-4)         3.178e-22
+   CH4             3.178e-22   3.183e-22   -21.498   -21.497     0.001     (0)  
 C(4)          5.840e-03
    HCO3-           4.704e-03   4.304e-03    -2.328    -2.366    -0.039     (0)  
    CO2             9.959e-04   9.975e-04    -3.002    -3.001     0.001     (0)  
    CaHCO3+         9.933e-05   9.112e-05    -4.003    -4.040    -0.037     (0)  
    HCO2[18O]-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    HC[18O]O2-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
+   HCO[18O]O-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    CaCO3           5.461e-06   5.470e-06    -5.263    -5.262     0.001     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CO3-2           2.801e-06   1.963e-06    -5.553    -5.707    -0.155     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaCO2[18O]      3.269e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
+   HC[18O]O[18O]-   1.873e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HCO[18O]2-      1.873e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HC[18O]2O-      1.873e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
-   HC[18O]O[18O]-   1.873e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    CO2[18O]-2      1.677e-08   1.175e-08    -7.776    -7.930    -0.155     (0)  
 Ca            2.451e-03
    Ca+2            2.345e-03   1.659e-03    -2.630    -2.780    -0.150     (0)  
@@ -2040,81 +2048,81 @@ Ca            2.451e-03
    CaCO3           5.461e-06   5.470e-06    -5.263    -5.262     0.001     (0)  
    CaH[13C]O3+     1.099e-06   1.008e-06    -5.959    -5.996    -0.037     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    Ca[13C]O3       6.034e-08   6.044e-08    -7.219    -7.219     0.001     (0)  
    CaCO2[18O]      3.269e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-H(0)          3.936e-14
-   H2              1.968e-14   1.971e-14   -13.706   -13.705     0.001     (0)  
+H(0)          2.681e-14
+   H2              1.340e-14   1.343e-14   -13.873   -13.872     0.001     (0)  
 O(0)          0.000e+00
-   O2              0.000e+00   0.000e+00   -64.972   -64.971     0.001     (0)  
-   O[18O]          0.000e+00   0.000e+00   -67.371   -67.370     0.001     (0)  
-[13C](-4)     1.620e-23
-   [13C]H4         1.620e-23   1.623e-23   -22.790   -22.790     0.001     (0)  
+   O2              0.000e+00   0.000e+00   -64.638   -64.638     0.001     (0)  
+   O[18O]          0.000e+00   0.000e+00   -67.037   -67.037     0.001     (0)  
+[13C](-4)     3.486e-24
+   [13C]H4         3.486e-24   3.491e-24   -23.458   -23.457     0.001     (0)  
 [13C](4)      6.453e-05
    H[13C]O3-       5.205e-05   4.762e-05    -4.284    -4.322    -0.039     (0)  
    [13C]O2         1.092e-05   1.094e-05    -4.962    -4.961     0.001     (0)  
    CaH[13C]O3+     1.099e-06   1.008e-06    -5.959    -5.996    -0.037     (0)  
    H[13C]O2[18O]-   1.038e-07   9.500e-08    -6.984    -7.022    -0.039     (0)  
-   H[13C]O[18O]O-   1.038e-07   9.500e-08    -6.984    -7.022    -0.039     (0)  
    H[13C][18O]O2-   1.038e-07   9.500e-08    -6.984    -7.022    -0.039     (0)  
+   H[13C]O[18O]O-   1.038e-07   9.500e-08    -6.984    -7.022    -0.039     (0)  
    Ca[13C]O3       6.034e-08   6.044e-08    -7.219    -7.219     0.001     (0)  
    [13C]O[18O]     4.543e-08   4.550e-08    -7.343    -7.342     0.001     (0)  
    [13C]O3-2       3.095e-08   2.168e-08    -7.509    -7.664    -0.155     (0)  
-   CaH[13C]O2[18O]+   2.193e-09   2.012e-09    -8.659    -8.696    -0.037     (0)  
    CaH[13C]O[18O]O+   2.193e-09   2.012e-09    -8.659    -8.696    -0.037     (0)  
    CaH[13C][18O]O2+   2.193e-09   2.012e-09    -8.659    -8.696    -0.037     (0)  
+   CaH[13C]O2[18O]+   2.193e-09   2.012e-09    -8.659    -8.696    -0.037     (0)  
    Ca[13C]O2[18O]   3.612e-10   3.618e-10    -9.442    -9.442     0.001     (0)  
-   H[13C]O[18O]2-   2.072e-10   1.896e-10    -9.684    -9.722    -0.039     (0)  
-   H[13C][18O]2O-   2.072e-10   1.896e-10    -9.684    -9.722    -0.039     (0)  
    H[13C][18O]O[18O]-   2.072e-10   1.896e-10    -9.684    -9.722    -0.039     (0)  
+   H[13C][18O]2O-   2.072e-10   1.896e-10    -9.684    -9.722    -0.039     (0)  
+   H[13C]O[18O]2-   2.072e-10   1.896e-10    -9.684    -9.722    -0.039     (0)  
    [13C]O2[18O]-2   1.853e-10   1.298e-10    -9.732    -9.887    -0.155     (0)  
-[14C](-4)     8.511e-34
-   [14C]H4         8.511e-34   8.525e-34   -33.070   -33.069     0.001     (0)  
+[14C](-4)     1.831e-34
+   [14C]H4         1.831e-34   1.834e-34   -33.737   -33.737     0.001     (0)  
 [14C](4)      3.414e-15
    H[14C]O3-       2.758e-15   2.523e-15   -14.559   -14.598    -0.039     (0)  
    [14C]O2         5.738e-16   5.748e-16   -15.241   -15.241     0.001     (0)  
    CaH[14C]O3+     5.823e-17   5.342e-17   -16.235   -16.272    -0.037     (0)  
-   H[14C]O2[18O]-   5.502e-18   5.034e-18   -17.259   -17.298    -0.039     (0)  
-   H[14C]O[18O]O-   5.502e-18   5.034e-18   -17.259   -17.298    -0.039     (0)  
    H[14C][18O]O2-   5.502e-18   5.034e-18   -17.259   -17.298    -0.039     (0)  
+   H[14C]O[18O]O-   5.502e-18   5.034e-18   -17.259   -17.298    -0.039     (0)  
+   H[14C]O2[18O]-   5.502e-18   5.034e-18   -17.259   -17.298    -0.039     (0)  
    Ca[14C]O3       3.192e-18   3.198e-18   -17.496   -17.495     0.001     (0)  
    [14C]O[18O]     2.386e-18   2.390e-18   -17.622   -17.622     0.001     (0)  
    [14C]O3-2       1.638e-18   1.147e-18   -17.786   -17.940    -0.155     (0)  
    CaH[14C]O2[18O]+   1.162e-19   1.066e-19   -18.935   -18.972    -0.037     (0)  
-   CaH[14C]O[18O]O+   1.162e-19   1.066e-19   -18.935   -18.972    -0.037     (0)  
    CaH[14C][18O]O2+   1.162e-19   1.066e-19   -18.935   -18.972    -0.037     (0)  
+   CaH[14C]O[18O]O+   1.162e-19   1.066e-19   -18.935   -18.972    -0.037     (0)  
    Ca[14C]O2[18O]   1.911e-20   1.914e-20   -19.719   -19.718     0.001     (0)  
+   H[14C][18O]O[18O]-   1.098e-20   1.004e-20   -19.959   -19.998    -0.039     (0)  
    H[14C]O[18O]2-   1.098e-20   1.004e-20   -19.959   -19.998    -0.039     (0)  
    H[14C][18O]2O-   1.098e-20   1.004e-20   -19.959   -19.998    -0.039     (0)  
-   H[14C][18O]O[18O]-   1.098e-20   1.004e-20   -19.959   -19.998    -0.039     (0)  
    [14C]O2[18O]-2   9.802e-21   6.867e-21   -20.009   -20.163    -0.155     (0)  
 [18O](-2)     1.109e-01
    H2[18O]         1.108e-01   1.991e-03    -0.955    -2.701    -1.746     (0)  
    HCO2[18O]-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    HC[18O]O2-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
+   HCO[18O]O-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
 [18O](0)      0.000e+00
-   O[18O]          0.000e+00   0.000e+00   -67.371   -67.370     0.001     (0)  
-   [18O]2          0.000e+00   0.000e+00   -70.372   -70.371     0.001     (0)  
+   O[18O]          0.000e+00   0.000e+00   -67.037   -67.037     0.001     (0)  
+   [18O]2          0.000e+00   0.000e+00   -70.038   -70.038     0.001     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
   [13C][18O]2(g)   -8.86    -10.36   -1.50  [13C][18O]2
-  [13C]H4(g)      -19.93    -22.79   -2.86  [13C]H4
+  [13C]H4(g)      -20.60    -23.46   -2.86  [13C]H4
   [13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
   [13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
   [14C][18O]2(g)  -19.14    -20.64   -1.50  [14C][18O]2
-  [14C]H4(g)      -30.21    -33.07   -2.86  [14C]H4
+  [14C]H4(g)      -30.88    -33.74   -2.86  [14C]H4
   [14C]O2(g)      -13.77    -15.24   -1.47  [14C]O2
   [14C]O[18O](g)  -16.15    -17.94   -1.79  [14C]O[18O]
-  [18O]2(g)       -68.08    -70.37   -2.29  [18O]2
+  [18O]2(g)       -67.75    -70.04   -2.29  [18O]2
   C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
   Ca[13C][18O]3(s) -10.03     -1.87    8.16  Ca[13C][18O]3
   Ca[13C]O2[18O](s)  -4.17      3.53    7.71  Ca[13C]O2[18O]
@@ -2128,14 +2136,14 @@ O(0)          0.000e+00
   CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
   CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
   Calcite          -0.01     -8.49   -8.48  CaCO3
-  CH4(g)          -17.97    -20.83   -2.86  CH4
+  CH4(g)          -18.64    -21.50   -2.86  CH4
   CO2(g)           -1.53     -3.00   -1.47  CO2
   CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-  H2(g)           -10.56    -13.71   -3.15  H2
+  H2(g)           -10.72    -13.87   -3.15  H2
   H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
   H2O(g)           -1.51     -0.00    1.51  H2O
-  O2(g)           -62.08    -64.97   -2.89  O2
-  O[18O](g)       -64.78    -67.67   -2.89  O[18O]
+  O2(g)           -61.75    -64.64   -2.89  O2
+  O[18O](g)       -64.45    -67.34   -2.89  O[18O]
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -2159,12 +2167,6 @@ Beginning of batch-reaction calculations.
 
 Reaction step 1.
 
-WARNING: Maximum iterations exceeded, 100
-
-WARNING: Numerical method failed with this set of convergence parameters.
-
-WARNING: Trying reduced tolerance 1e-16 ...
-
 Using solution 1.	Solution after simulation 14.
 Using solid solution assemblage 1.	With [14C]
 Using reaction 1.	
@@ -2250,14 +2252,14 @@ Calcite                                     5.00e-04
 Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
 Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
 Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1   -4.3299e-12             0
+Alpha 18O HCO3-/H2O(l)                            1   -3.6637e-12             0
 Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
 Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1   -1.6441e-09             0
+Alpha 18O CO3-2/H2O(l)                            1   -1.7215e-09             0
 Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
 Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
-Alpha 13C CH4(aq)/CO2(aq)                         1   -3.3307e-12             0
-Alpha 14C CH4(aq)/CO2(aq)                         1    -9.992e-13             0
+Alpha 13C CH4(aq)/CO2(aq)                         1    2.2204e-13             0
+Alpha 14C CH4(aq)/CO2(aq)                         1   -6.1062e-12             0
 Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
 Alpha 13C Calcite/CO2(aq)                    1.0107        10.641        10.641
 Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
@@ -2275,16 +2277,16 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.989      Charge balance
-                                       pe  =  -1.918      Adjusted to redox equilibrium
+                                       pe  =  -1.851      Adjusted to redox equilibrium
                         Activity of water  =   0.998
                  Ionic strength (mol/kgw)  =   7.138e-03
                        Mass of water (kg)  =   9.971e-01
                  Total alkalinity (eq/kg)  =   4.902e-03
                        Total CO2 (mol/kg)  =   5.840e-03
                          Temperature (°C)  =  25.00
-                  Electrical balance (eq)  =   1.824e-13
+                  Electrical balance (eq)  =   5.094e-13
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
-                               Iterations  = 176 (277 overall)
+                               Iterations  =  80
                                   Total H  = 1.110126e+02
                                   Total O  = 5.540996e+01
 
@@ -2296,15 +2298,15 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
    H3O+            1.111e-07   1.027e-07    -6.954    -6.989    -0.034      0.00
    OH-             1.063e-07   9.713e-08    -6.973    -7.013    -0.039     (0)  
    H2O             5.556e+01   9.980e-01     1.745    -0.001     0.000     18.07
-C(-4)         6.803e-20
-   CH4             6.803e-20   6.814e-20   -19.167   -19.167     0.001     (0)  
+C(-4)         1.988e-20
+   CH4             1.988e-20   1.991e-20   -19.702   -19.701     0.001     (0)  
 C(4)          5.840e-03
    HCO3-           4.704e-03   4.303e-03    -2.328    -2.366    -0.039     (0)  
    CO2             9.959e-04   9.975e-04    -3.002    -3.001     0.001     (0)  
    CaHCO3+         9.933e-05   9.112e-05    -4.003    -4.040    -0.037     (0)  
-   HCO2[18O]-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    HC[18O]O2-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
+   HCO[18O]O-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
+   HCO2[18O]-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    CaCO3           5.461e-06   5.470e-06    -5.263    -5.262     0.001     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CO3-2           2.801e-06   1.963e-06    -5.553    -5.707    -0.155     (0)  
@@ -2312,9 +2314,9 @@ C(4)          5.840e-03
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaCO2[18O]      3.269e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
+   HC[18O]O[18O]-   1.873e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HCO[18O]2-      1.873e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HC[18O]2O-      1.873e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
-   HC[18O]O[18O]-   1.873e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    CO2[18O]-2      1.677e-08   1.175e-08    -7.776    -7.930    -0.155     (0)  
 Ca            2.451e-03
    Ca+2            2.345e-03   1.659e-03    -2.630    -2.780    -0.150     (0)  
@@ -2322,50 +2324,50 @@ Ca            2.451e-03
    CaCO3           5.461e-06   5.470e-06    -5.263    -5.262     0.001     (0)  
    CaH[13C]O3+     1.100e-06   1.009e-06    -5.959    -5.996    -0.037     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    Ca[13C]O3       6.039e-08   6.049e-08    -7.219    -7.218     0.001     (0)  
    CaCO2[18O]      3.269e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-H(0)          1.025e-13
-   H2              5.127e-14   5.136e-14   -13.290   -13.289     0.001     (0)  
+H(0)          7.540e-14
+   H2              3.770e-14   3.776e-14   -13.424   -13.423     0.001     (0)  
 O(0)          0.000e+00
-   O2              0.000e+00   0.000e+00   -65.804   -65.803     0.001     (0)  
-   O[18O]          0.000e+00   0.000e+00   -68.203   -68.202     0.001     (0)  
-[13C](-4)     7.468e-22
-   [13C]H4         7.468e-22   7.481e-22   -21.127   -21.126     0.001     (0)  
+   O2              0.000e+00   0.000e+00   -65.537   -65.536     0.001     (0)  
+   O[18O]          0.000e+00   0.000e+00   -67.936   -67.935     0.001     (0)  
+[13C](-4)     2.182e-22
+   [13C]H4         2.182e-22   2.186e-22   -21.661   -21.660     0.001     (0)  
 [13C](4)      6.458e-05
    H[13C]O3-       5.209e-05   4.766e-05    -4.283    -4.322    -0.039     (0)  
    [13C]O2         1.093e-05   1.095e-05    -4.961    -4.961     0.001     (0)  
    CaH[13C]O3+     1.100e-06   1.009e-06    -5.959    -5.996    -0.037     (0)  
-   H[13C]O2[18O]-   1.039e-07   9.508e-08    -6.983    -7.022    -0.039     (0)  
-   H[13C]O[18O]O-   1.039e-07   9.508e-08    -6.983    -7.022    -0.039     (0)  
    H[13C][18O]O2-   1.039e-07   9.508e-08    -6.983    -7.022    -0.039     (0)  
+   H[13C]O[18O]O-   1.039e-07   9.508e-08    -6.983    -7.022    -0.039     (0)  
+   H[13C]O2[18O]-   1.039e-07   9.508e-08    -6.983    -7.022    -0.039     (0)  
    Ca[13C]O3       6.039e-08   6.049e-08    -7.219    -7.218     0.001     (0)  
    [13C]O[18O]     4.546e-08   4.554e-08    -7.342    -7.342     0.001     (0)  
    [13C]O3-2       3.098e-08   2.170e-08    -7.509    -7.664    -0.155     (0)  
+   CaH[13C][18O]O2+   2.195e-09   2.013e-09    -8.659    -8.696    -0.037     (0)  
    CaH[13C]O2[18O]+   2.195e-09   2.013e-09    -8.659    -8.696    -0.037     (0)  
    CaH[13C]O[18O]O+   2.195e-09   2.013e-09    -8.659    -8.696    -0.037     (0)  
-   CaH[13C][18O]O2+   2.195e-09   2.013e-09    -8.659    -8.696    -0.037     (0)  
    Ca[13C]O2[18O]   3.615e-10   3.620e-10    -9.442    -9.441     0.001     (0)  
-   H[13C]O[18O]2-   2.074e-10   1.897e-10    -9.683    -9.722    -0.039     (0)  
-   H[13C][18O]2O-   2.074e-10   1.897e-10    -9.683    -9.722    -0.039     (0)  
    H[13C][18O]O[18O]-   2.074e-10   1.897e-10    -9.683    -9.722    -0.039     (0)  
+   H[13C][18O]2O-   2.074e-10   1.897e-10    -9.683    -9.722    -0.039     (0)  
+   H[13C]O[18O]2-   2.074e-10   1.897e-10    -9.683    -9.722    -0.039     (0)  
    [13C]O2[18O]-2   1.854e-10   1.299e-10    -9.732    -9.886    -0.155     (0)  
-[14C](-4)     3.611e-32
-   [14C]H4         3.611e-32   3.617e-32   -31.442   -31.442     0.001     (0)  
+[14C](-4)     1.055e-32
+   [14C]H4         1.055e-32   1.057e-32   -31.977   -31.976     0.001     (0)  
 [14C](4)      3.145e-15
    H[14C]O3-       2.541e-15   2.324e-15   -14.595   -14.634    -0.039     (0)  
    [14C]O2         5.286e-16   5.295e-16   -15.277   -15.276     0.001     (0)  
    CaH[14C]O3+     5.365e-17   4.921e-17   -16.270   -16.308    -0.037     (0)  
-   H[14C]O2[18O]-   5.069e-18   4.637e-18   -17.295   -17.334    -0.039     (0)  
-   H[14C]O[18O]O-   5.069e-18   4.637e-18   -17.295   -17.334    -0.039     (0)  
    H[14C][18O]O2-   5.069e-18   4.637e-18   -17.295   -17.334    -0.039     (0)  
+   H[14C]O[18O]O-   5.069e-18   4.637e-18   -17.295   -17.334    -0.039     (0)  
+   H[14C]O2[18O]-   5.069e-18   4.637e-18   -17.295   -17.334    -0.039     (0)  
    Ca[14C]O3       2.941e-18   2.946e-18   -17.532   -17.531     0.001     (0)  
    [14C]O[18O]     2.198e-18   2.202e-18   -17.658   -17.657     0.001     (0)  
    [14C]O3-2       1.509e-18   1.057e-18   -17.821   -17.976    -0.155     (0)  
    CaH[14C]O2[18O]+   1.070e-19   9.819e-20   -18.970   -19.008    -0.037     (0)  
-   CaH[14C]O[18O]O+   1.070e-19   9.819e-20   -18.970   -19.008    -0.037     (0)  
    CaH[14C][18O]O2+   1.070e-19   9.819e-20   -18.970   -19.008    -0.037     (0)  
+   CaH[14C]O[18O]O+   1.070e-19   9.819e-20   -18.970   -19.008    -0.037     (0)  
    Ca[14C]O2[18O]   1.760e-20   1.763e-20   -19.754   -19.754     0.001     (0)  
    H[14C]O[18O]2-   1.011e-20   9.252e-21   -19.995   -20.034    -0.039     (0)  
    H[14C][18O]2O-   1.011e-20   9.252e-21   -19.995   -20.034    -0.039     (0)  
@@ -2374,29 +2376,29 @@ O(0)          0.000e+00
 [18O](-2)     1.109e-01
    H2[18O]         1.108e-01   1.991e-03    -0.955    -2.701    -1.746     (0)  
    HCO2[18O]-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    HC[18O]O2-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
+   HCO[18O]O-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
 [18O](0)      0.000e+00
-   O[18O]          0.000e+00   0.000e+00   -68.203   -68.202     0.001     (0)  
-   [18O]2          0.000e+00   0.000e+00   -71.204   -71.203     0.001     (0)  
+   O[18O]          0.000e+00   0.000e+00   -67.936   -67.935     0.001     (0)  
+   [18O]2          0.000e+00   0.000e+00   -70.937   -70.936     0.001     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
   [13C][18O]2(g)   -8.86    -10.36   -1.50  [13C][18O]2
-  [13C]H4(g)      -18.27    -21.13   -2.86  [13C]H4
+  [13C]H4(g)      -18.80    -21.66   -2.86  [13C]H4
   [13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
   [13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
   [14C][18O]2(g)  -19.17    -20.68   -1.50  [14C][18O]2
-  [14C]H4(g)      -28.58    -31.44   -2.86  [14C]H4
+  [14C]H4(g)      -29.12    -31.98   -2.86  [14C]H4
   [14C]O2(g)      -13.81    -15.28   -1.47  [14C]O2
   [14C]O[18O](g)  -16.19    -17.98   -1.79  [14C]O[18O]
-  [18O]2(g)       -68.91    -71.20   -2.29  [18O]2
+  [18O]2(g)       -68.65    -70.94   -2.29  [18O]2
   C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
   Ca[13C][18O]3(s) -10.03     -1.87    8.16  Ca[13C][18O]3
   Ca[13C]O2[18O](s)  -4.17      3.53    7.71  Ca[13C]O2[18O]
@@ -2410,14 +2412,14 @@ O(0)          0.000e+00
   CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
   CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
   Calcite          -0.01     -8.49   -8.48  CaCO3
-  CH4(g)          -16.31    -19.17   -2.86  CH4
+  CH4(g)          -16.84    -19.70   -2.86  CH4
   CO2(g)           -1.53     -3.00   -1.47  CO2
   CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-  H2(g)           -10.14    -13.29   -3.15  H2
+  H2(g)           -10.27    -13.42   -3.15  H2
   H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
   H2O(g)           -1.51     -0.00    1.51  H2O
-  O2(g)           -62.91    -65.80   -2.89  O2
-  O[18O](g)       -65.61    -68.50   -2.89  O[18O]
+  O2(g)           -62.64    -65.54   -2.89  O2
+  O[18O](g)       -65.34    -68.24   -2.89  O[18O]
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -2526,14 +2528,14 @@ Calcite                                     5.00e-04
 Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
 Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
 Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1   -2.7756e-12             0
+Alpha 18O HCO3-/H2O(l)                            1   -6.5503e-12             0
 Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
 Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1   -1.6498e-09             0
+Alpha 18O CO3-2/H2O(l)                            1   -1.6854e-09             0
 Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
 Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
-Alpha 13C CH4(aq)/CO2(aq)                         1    1.1102e-11             0
-Alpha 14C CH4(aq)/CO2(aq)                         1    8.8818e-13             0
+Alpha 13C CH4(aq)/CO2(aq)                         1   -2.8866e-12             0
+Alpha 14C CH4(aq)/CO2(aq)                         1    3.3307e-12             0
 Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
 Alpha 13C Calcite/CO2(aq)                    1.0107        10.641        10.641
 Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
@@ -2551,16 +2553,16 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.989      Charge balance
-                                       pe  =  -1.984      Adjusted to redox equilibrium
+                                       pe  =  -1.832      Adjusted to redox equilibrium
                         Activity of water  =   0.998
                  Ionic strength (mol/kgw)  =   7.138e-03
                        Mass of water (kg)  =   9.971e-01
                  Total alkalinity (eq/kg)  =   4.902e-03
                        Total CO2 (mol/kg)  =   5.840e-03
                          Temperature (°C)  =  25.00
-                  Electrical balance (eq)  =   1.829e-13
+                  Electrical balance (eq)  =   5.395e-13
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
-                               Iterations  =  47
+                               Iterations  =  58
                                   Total H  = 1.110126e+02
                                   Total O  = 5.540996e+01
 
@@ -2572,25 +2574,25 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
    H3O+            1.111e-07   1.027e-07    -6.954    -6.989    -0.034      0.00
    OH-             1.063e-07   9.713e-08    -6.973    -7.013    -0.039     (0)  
    H2O             5.556e+01   9.980e-01     1.745    -0.001     0.000     18.07
-C(-4)         2.274e-19
-   CH4             2.274e-19   2.277e-19   -18.643   -18.643     0.001     (0)  
+C(-4)         1.391e-20
+   CH4             1.391e-20   1.393e-20   -19.857   -19.856     0.001     (0)  
 C(4)          5.840e-03
    HCO3-           4.704e-03   4.303e-03    -2.328    -2.366    -0.039     (0)  
    CO2             9.959e-04   9.975e-04    -3.002    -3.001     0.001     (0)  
    CaHCO3+         9.933e-05   9.112e-05    -4.003    -4.040    -0.037     (0)  
-   HCO2[18O]-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    HCO[18O]O-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
+   HCO2[18O]-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    HC[18O]O2-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    CaCO3           5.461e-06   5.470e-06    -5.263    -5.262     0.001     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CO3-2           2.801e-06   1.963e-06    -5.553    -5.707    -0.155     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaCO2[18O]      3.269e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
+   HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HCO[18O]2-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HC[18O]2O-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
-   HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    CO2[18O]-2      1.677e-08   1.175e-08    -7.776    -7.930    -0.155     (0)  
 Ca            2.451e-03
    Ca+2            2.345e-03   1.659e-03    -2.630    -2.780    -0.150     (0)  
@@ -2598,23 +2600,23 @@ Ca            2.451e-03
    CaCO3           5.461e-06   5.470e-06    -5.263    -5.262     0.001     (0)  
    CaH[13C]O3+     1.101e-06   1.010e-06    -5.958    -5.996    -0.037     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    Ca[13C]O3       6.043e-08   6.053e-08    -7.219    -7.218     0.001     (0)  
    CaCO2[18O]      3.269e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-H(0)          1.387e-13
-   H2              6.933e-14   6.944e-14   -13.159   -13.158     0.001     (0)  
+H(0)          6.896e-14
+   H2              3.448e-14   3.453e-14   -13.462   -13.462     0.001     (0)  
 O(0)          0.000e+00
-   O2              0.000e+00   0.000e+00   -66.066   -66.065     0.001     (0)  
-   O[18O]          0.000e+00   0.000e+00   -68.465   -68.464     0.001     (0)  
-[13C](-4)     2.498e-21
-   [13C]H4         2.498e-21   2.502e-21   -20.602   -20.602     0.001     (0)  
+   O2              0.000e+00   0.000e+00   -65.459   -65.458     0.001     (0)  
+   O[18O]          0.000e+00   0.000e+00   -67.858   -67.857     0.001     (0)  
+[13C](-4)     1.528e-22
+   [13C]H4         1.528e-22   1.531e-22   -21.816   -21.815     0.001     (0)  
 [13C](4)      6.463e-05
    H[13C]O3-       5.213e-05   4.769e-05    -4.283    -4.322    -0.039     (0)  
    [13C]O2         1.094e-05   1.096e-05    -4.961    -4.960     0.001     (0)  
    CaH[13C]O3+     1.101e-06   1.010e-06    -5.958    -5.996    -0.037     (0)  
-   H[13C]O2[18O]-   1.040e-07   9.515e-08    -6.983    -7.022    -0.039     (0)  
    H[13C]O[18O]O-   1.040e-07   9.515e-08    -6.983    -7.022    -0.039     (0)  
+   H[13C]O2[18O]-   1.040e-07   9.515e-08    -6.983    -7.022    -0.039     (0)  
    H[13C][18O]O2-   1.040e-07   9.515e-08    -6.983    -7.022    -0.039     (0)  
    Ca[13C]O3       6.043e-08   6.053e-08    -7.219    -7.218     0.001     (0)  
    [13C]O[18O]     4.550e-08   4.557e-08    -7.342    -7.341     0.001     (0)  
@@ -2623,56 +2625,56 @@ O(0)          0.000e+00
    CaH[13C]O[18O]O+   2.196e-09   2.015e-09    -8.658    -8.696    -0.037     (0)  
    CaH[13C][18O]O2+   2.196e-09   2.015e-09    -8.658    -8.696    -0.037     (0)  
    Ca[13C]O2[18O]   3.617e-10   3.623e-10    -9.442    -9.441     0.001     (0)  
-   H[13C]O[18O]2-   2.075e-10   1.898e-10    -9.683    -9.722    -0.039     (0)  
-   H[13C][18O]2O-   2.075e-10   1.898e-10    -9.683    -9.722    -0.039     (0)  
    H[13C][18O]O[18O]-   2.075e-10   1.898e-10    -9.683    -9.722    -0.039     (0)  
+   H[13C][18O]2O-   2.075e-10   1.898e-10    -9.683    -9.722    -0.039     (0)  
+   H[13C]O[18O]2-   2.075e-10   1.898e-10    -9.683    -9.722    -0.039     (0)  
    [13C]O2[18O]-2   1.856e-10   1.300e-10    -9.732    -9.886    -0.155     (0)  
-[14C](-4)     1.112e-31
-   [14C]H4         1.112e-31   1.114e-31   -30.954   -30.953     0.001     (0)  
+[14C](-4)     6.801e-33
+   [14C]H4         6.801e-33   6.812e-33   -32.167   -32.167     0.001     (0)  
 [14C](4)      2.897e-15
    H[14C]O3-       2.340e-15   2.141e-15   -14.631   -14.669    -0.039     (0)  
    [14C]O2         4.870e-16   4.878e-16   -15.312   -15.312     0.001     (0)  
    CaH[14C]O3+     4.942e-17   4.534e-17   -16.306   -16.344    -0.037     (0)  
-   H[14C]O2[18O]-   4.670e-18   4.272e-18   -17.331   -17.369    -0.039     (0)  
-   H[14C]O[18O]O-   4.670e-18   4.272e-18   -17.331   -17.369    -0.039     (0)  
    H[14C][18O]O2-   4.670e-18   4.272e-18   -17.331   -17.369    -0.039     (0)  
+   H[14C]O[18O]O-   4.670e-18   4.272e-18   -17.331   -17.369    -0.039     (0)  
+   H[14C]O2[18O]-   4.670e-18   4.272e-18   -17.331   -17.369    -0.039     (0)  
    Ca[14C]O3       2.709e-18   2.714e-18   -17.567   -17.566     0.001     (0)  
    [14C]O[18O]     2.025e-18   2.028e-18   -17.694   -17.693     0.001     (0)  
    [14C]O3-2       1.390e-18   9.736e-19   -17.857   -18.012    -0.155     (0)  
    CaH[14C]O2[18O]+   9.861e-20   9.045e-20   -19.006   -19.044    -0.037     (0)  
-   CaH[14C]O[18O]O+   9.861e-20   9.045e-20   -19.006   -19.044    -0.037     (0)  
    CaH[14C][18O]O2+   9.861e-20   9.045e-20   -19.006   -19.044    -0.037     (0)  
+   CaH[14C]O[18O]O+   9.861e-20   9.045e-20   -19.006   -19.044    -0.037     (0)  
    Ca[14C]O2[18O]   1.622e-20   1.624e-20   -19.790   -19.789     0.001     (0)  
-   H[14C]O[18O]2-   9.317e-21   8.523e-21   -20.031   -20.069    -0.039     (0)  
    H[14C][18O]2O-   9.317e-21   8.523e-21   -20.031   -20.069    -0.039     (0)  
    H[14C][18O]O[18O]-   9.317e-21   8.523e-21   -20.031   -20.069    -0.039     (0)  
+   H[14C]O[18O]2-   9.317e-21   8.523e-21   -20.031   -20.069    -0.039     (0)  
    [14C]O2[18O]-2   8.319e-21   5.828e-21   -20.080   -20.234    -0.155     (0)  
 [18O](-2)     1.109e-01
    H2[18O]         1.108e-01   1.991e-03    -0.955    -2.701    -1.746     (0)  
    HCO2[18O]-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    HC[18O]O2-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
+   HCO[18O]O-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
 [18O](0)      0.000e+00
-   O[18O]          0.000e+00   0.000e+00   -68.465   -68.464     0.001     (0)  
-   [18O]2          0.000e+00   0.000e+00   -71.466   -71.465     0.001     (0)  
+   O[18O]          0.000e+00   0.000e+00   -67.858   -67.857     0.001     (0)  
+   [18O]2          0.000e+00   0.000e+00   -70.859   -70.858     0.001     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
   [13C][18O]2(g)   -8.86    -10.36   -1.50  [13C][18O]2
-  [13C]H4(g)      -17.74    -20.60   -2.86  [13C]H4
+  [13C]H4(g)      -18.96    -21.82   -2.86  [13C]H4
   [13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
   [13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
   [14C][18O]2(g)  -19.21    -20.71   -1.50  [14C][18O]2
-  [14C]H4(g)      -28.09    -30.95   -2.86  [14C]H4
+  [14C]H4(g)      -29.31    -32.17   -2.86  [14C]H4
   [14C]O2(g)      -13.84    -15.31   -1.47  [14C]O2
   [14C]O[18O](g)  -16.22    -18.01   -1.79  [14C]O[18O]
-  [18O]2(g)       -69.17    -71.47   -2.29  [18O]2
+  [18O]2(g)       -68.57    -70.86   -2.29  [18O]2
   C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
   Ca[13C][18O]3(s) -10.03     -1.87    8.16  Ca[13C][18O]3
   Ca[13C]O2[18O](s)  -4.17      3.53    7.71  Ca[13C]O2[18O]
@@ -2686,14 +2688,14 @@ O(0)          0.000e+00
   CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
   CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
   Calcite          -0.01     -8.49   -8.48  CaCO3
-  CH4(g)          -15.78    -18.64   -2.86  CH4
+  CH4(g)          -17.00    -19.86   -2.86  CH4
   CO2(g)           -1.53     -3.00   -1.47  CO2
   CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-  H2(g)           -10.01    -13.16   -3.15  H2
+  H2(g)           -10.31    -13.46   -3.15  H2
   H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
   H2O(g)           -1.51     -0.00    1.51  H2O
-  O2(g)           -63.17    -66.06   -2.89  O2
-  O[18O](g)       -65.87    -68.77   -2.89  O[18O]
+  O2(g)           -62.57    -65.46   -2.89  O2
+  O[18O](g)       -65.27    -68.16   -2.89  O[18O]
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -2802,14 +2804,14 @@ Calcite                                     5.00e-04
 Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
 Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
 Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1   -4.1078e-12             0
+Alpha 18O HCO3-/H2O(l)                            1   -7.4385e-12             0
 Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
 Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1   -1.6473e-09             0
+Alpha 18O CO3-2/H2O(l)                            1   -1.7835e-09             0
 Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
 Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
-Alpha 13C CH4(aq)/CO2(aq)                         1   -1.2101e-11             0
-Alpha 14C CH4(aq)/CO2(aq)                         1   -1.0214e-11             0
+Alpha 13C CH4(aq)/CO2(aq)                         1   -6.1062e-12             0
+Alpha 14C CH4(aq)/CO2(aq)                         1    2.2204e-13             0
 Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
 Alpha 13C Calcite/CO2(aq)                    1.0107        10.641        10.641
 Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
@@ -2827,16 +2829,16 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.989      Charge balance
-                                       pe  =  -1.979      Adjusted to redox equilibrium
+                                       pe  =  -1.890      Adjusted to redox equilibrium
                         Activity of water  =   0.998
                  Ionic strength (mol/kgw)  =   7.138e-03
                        Mass of water (kg)  =   9.971e-01
                  Total alkalinity (eq/kg)  =   4.902e-03
                        Total CO2 (mol/kg)  =   5.840e-03
                          Temperature (°C)  =  25.00
-                  Electrical balance (eq)  =   1.828e-13
+                  Electrical balance (eq)  =   5.395e-13
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
-                               Iterations  =  51
+                               Iterations  =  53
                                   Total H  = 1.110126e+02
                                   Total O  = 5.540996e+01
 
@@ -2848,15 +2850,15 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
    H3O+            1.111e-07   1.027e-07    -6.954    -6.989    -0.034      0.00
    OH-             1.063e-07   9.713e-08    -6.973    -7.013    -0.039     (0)  
    H2O             5.556e+01   9.980e-01     1.745    -0.001     0.000     18.07
-C(-4)         2.099e-19
-   CH4             2.099e-19   2.102e-19   -18.678   -18.677     0.001     (0)  
+C(-4)         4.094e-20
+   CH4             4.094e-20   4.101e-20   -19.388   -19.387     0.001     (0)  
 C(4)          5.840e-03
    HCO3-           4.704e-03   4.303e-03    -2.328    -2.366    -0.039     (0)  
    CO2             9.959e-04   9.975e-04    -3.002    -3.001     0.001     (0)  
    CaHCO3+         9.933e-05   9.112e-05    -4.003    -4.040    -0.037     (0)  
    HCO2[18O]-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    HC[18O]O2-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
+   HCO[18O]O-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    CaCO3           5.461e-06   5.470e-06    -5.263    -5.262     0.001     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CO3-2           2.801e-06   1.963e-06    -5.553    -5.707    -0.155     (0)  
@@ -2864,9 +2866,9 @@ C(4)          5.840e-03
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaCO2[18O]      3.269e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
+   HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HCO[18O]2-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HC[18O]2O-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
-   HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    CO2[18O]-2      1.677e-08   1.175e-08    -7.776    -7.930    -0.155     (0)  
 Ca            2.451e-03
    Ca+2            2.345e-03   1.659e-03    -2.630    -2.780    -0.150     (0)  
@@ -2874,81 +2876,81 @@ Ca            2.451e-03
    CaCO3           5.461e-06   5.470e-06    -5.263    -5.262     0.001     (0)  
    CaH[13C]O3+     1.102e-06   1.011e-06    -5.958    -5.995    -0.037     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    Ca[13C]O3       6.048e-08   6.057e-08    -7.218    -7.218     0.001     (0)  
    CaCO2[18O]      3.269e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-H(0)          1.359e-13
-   H2              6.796e-14   6.807e-14   -13.168   -13.167     0.001     (0)  
+H(0)          9.032e-14
+   H2              4.516e-14   4.524e-14   -13.345   -13.345     0.001     (0)  
 O(0)          0.000e+00
-   O2              0.000e+00   0.000e+00   -66.048   -66.048     0.001     (0)  
-   O[18O]          0.000e+00   0.000e+00   -68.447   -68.447     0.001     (0)  
-[13C](-4)     2.308e-21
-   [13C]H4         2.308e-21   2.312e-21   -20.637   -20.636     0.001     (0)  
+   O2              0.000e+00   0.000e+00   -65.693   -65.693     0.001     (0)  
+   O[18O]          0.000e+00   0.000e+00   -68.092   -68.092     0.001     (0)  
+[13C](-4)     4.501e-22
+   [13C]H4         4.501e-22   4.509e-22   -21.347   -21.346     0.001     (0)  
 [13C](4)      6.467e-05
    H[13C]O3-       5.217e-05   4.772e-05    -4.283    -4.321    -0.039     (0)  
    [13C]O2         1.095e-05   1.097e-05    -4.961    -4.960     0.001     (0)  
    CaH[13C]O3+     1.102e-06   1.011e-06    -5.958    -5.995    -0.037     (0)  
    H[13C]O2[18O]-   1.041e-07   9.522e-08    -6.983    -7.021    -0.039     (0)  
-   H[13C]O[18O]O-   1.041e-07   9.522e-08    -6.983    -7.021    -0.039     (0)  
    H[13C][18O]O2-   1.041e-07   9.522e-08    -6.983    -7.021    -0.039     (0)  
+   H[13C]O[18O]O-   1.041e-07   9.522e-08    -6.983    -7.021    -0.039     (0)  
    Ca[13C]O3       6.048e-08   6.057e-08    -7.218    -7.218     0.001     (0)  
    [13C]O[18O]     4.553e-08   4.560e-08    -7.342    -7.341     0.001     (0)  
    [13C]O3-2       3.102e-08   2.173e-08    -7.508    -7.663    -0.155     (0)  
-   CaH[13C]O2[18O]+   2.198e-09   2.016e-09    -8.658    -8.695    -0.037     (0)  
    CaH[13C]O[18O]O+   2.198e-09   2.016e-09    -8.658    -8.695    -0.037     (0)  
    CaH[13C][18O]O2+   2.198e-09   2.016e-09    -8.658    -8.695    -0.037     (0)  
+   CaH[13C]O2[18O]+   2.198e-09   2.016e-09    -8.658    -8.695    -0.037     (0)  
    Ca[13C]O2[18O]   3.620e-10   3.626e-10    -9.441    -9.441     0.001     (0)  
-   H[13C]O[18O]2-   2.077e-10   1.900e-10    -9.683    -9.721    -0.039     (0)  
-   H[13C][18O]2O-   2.077e-10   1.900e-10    -9.683    -9.721    -0.039     (0)  
    H[13C][18O]O[18O]-   2.077e-10   1.900e-10    -9.683    -9.721    -0.039     (0)  
+   H[13C][18O]2O-   2.077e-10   1.900e-10    -9.683    -9.721    -0.039     (0)  
+   H[13C]O[18O]2-   2.077e-10   1.900e-10    -9.683    -9.721    -0.039     (0)  
    [13C]O2[18O]-2   1.857e-10   1.301e-10    -9.731    -9.886    -0.155     (0)  
-[14C](-4)     9.456e-32
-   [14C]H4         9.456e-32   9.471e-32   -31.024   -31.024     0.001     (0)  
+[14C](-4)     1.844e-32
+   [14C]H4         1.844e-32   1.847e-32   -31.734   -31.733     0.001     (0)  
 [14C](4)      2.669e-15
    H[14C]O3-       2.156e-15   1.972e-15   -14.666   -14.705    -0.039     (0)  
    [14C]O2         4.486e-16   4.494e-16   -15.348   -15.347     0.001     (0)  
    CaH[14C]O3+     4.553e-17   4.176e-17   -16.342   -16.379    -0.037     (0)  
-   H[14C]O2[18O]-   4.302e-18   3.935e-18   -17.366   -17.405    -0.039     (0)  
-   H[14C]O[18O]O-   4.302e-18   3.935e-18   -17.366   -17.405    -0.039     (0)  
    H[14C][18O]O2-   4.302e-18   3.935e-18   -17.366   -17.405    -0.039     (0)  
+   H[14C]O[18O]O-   4.302e-18   3.935e-18   -17.366   -17.405    -0.039     (0)  
+   H[14C]O2[18O]-   4.302e-18   3.935e-18   -17.366   -17.405    -0.039     (0)  
    Ca[14C]O3       2.496e-18   2.500e-18   -17.603   -17.602     0.001     (0)  
    [14C]O[18O]     1.866e-18   1.869e-18   -17.729   -17.728     0.001     (0)  
    [14C]O3-2       1.280e-18   8.969e-19   -17.893   -18.047    -0.155     (0)  
    CaH[14C]O2[18O]+   9.084e-20   8.333e-20   -19.042   -19.079    -0.037     (0)  
-   CaH[14C]O[18O]O+   9.084e-20   8.333e-20   -19.042   -19.079    -0.037     (0)  
    CaH[14C][18O]O2+   9.084e-20   8.333e-20   -19.042   -19.079    -0.037     (0)  
+   CaH[14C]O[18O]O+   9.084e-20   8.333e-20   -19.042   -19.079    -0.037     (0)  
    Ca[14C]O2[18O]   1.494e-20   1.496e-20   -19.826   -19.825     0.001     (0)  
+   H[14C][18O]O[18O]-   8.583e-21   7.852e-21   -20.066   -20.105    -0.039     (0)  
    H[14C]O[18O]2-   8.583e-21   7.852e-21   -20.066   -20.105    -0.039     (0)  
    H[14C][18O]2O-   8.583e-21   7.852e-21   -20.066   -20.105    -0.039     (0)  
-   H[14C][18O]O[18O]-   8.583e-21   7.852e-21   -20.066   -20.105    -0.039     (0)  
    [14C]O2[18O]-2   7.664e-21   5.369e-21   -20.116   -20.270    -0.155     (0)  
 [18O](-2)     1.109e-01
    H2[18O]         1.108e-01   1.991e-03    -0.955    -2.701    -1.746     (0)  
    HCO2[18O]-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    HC[18O]O2-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
+   HCO[18O]O-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
 [18O](0)      0.000e+00
-   O[18O]          0.000e+00   0.000e+00   -68.447   -68.447     0.001     (0)  
-   [18O]2          0.000e+00   0.000e+00   -71.448   -71.448     0.001     (0)  
+   O[18O]          0.000e+00   0.000e+00   -68.092   -68.092     0.001     (0)  
+   [18O]2          0.000e+00   0.000e+00   -71.093   -71.093     0.001     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
   [13C][18O]2(g)   -8.86    -10.36   -1.50  [13C][18O]2
-  [13C]H4(g)      -17.78    -20.64   -2.86  [13C]H4
+  [13C]H4(g)      -18.49    -21.35   -2.86  [13C]H4
   [13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
   [13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
   [14C][18O]2(g)  -19.24    -20.75   -1.50  [14C][18O]2
-  [14C]H4(g)      -28.16    -31.02   -2.86  [14C]H4
+  [14C]H4(g)      -28.87    -31.73   -2.86  [14C]H4
   [14C]O2(g)      -13.88    -15.35   -1.47  [14C]O2
   [14C]O[18O](g)  -16.26    -18.05   -1.79  [14C]O[18O]
-  [18O]2(g)       -69.16    -71.45   -2.29  [18O]2
+  [18O]2(g)       -68.80    -71.09   -2.29  [18O]2
   C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
   Ca[13C][18O]3(s) -10.02     -1.87    8.16  Ca[13C][18O]3
   Ca[13C]O2[18O](s)  -4.17      3.53    7.71  Ca[13C]O2[18O]
@@ -2962,14 +2964,14 @@ O(0)          0.000e+00
   CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
   CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
   Calcite          -0.01     -8.49   -8.48  CaCO3
-  CH4(g)          -15.82    -18.68   -2.86  CH4
+  CH4(g)          -16.53    -19.39   -2.86  CH4
   CO2(g)           -1.53     -3.00   -1.47  CO2
   CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-  H2(g)           -10.02    -13.17   -3.15  H2
+  H2(g)           -10.19    -13.34   -3.15  H2
   H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
   H2O(g)           -1.51     -0.00    1.51  H2O
-  O2(g)           -63.16    -66.05   -2.89  O2
-  O[18O](g)       -65.86    -68.75   -2.89  O[18O]
+  O2(g)           -62.80    -65.69   -2.89  O2
+  O[18O](g)       -65.50    -68.39   -2.89  O[18O]
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -3078,14 +3080,14 @@ Calcite                                     5.00e-04
 Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
 Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
 Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1    -5.218e-12             0
+Alpha 18O HCO3-/H2O(l)                            1   -1.5543e-12             0
 Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
 Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1   -1.7083e-09             0
+Alpha 18O CO3-2/H2O(l)                            1   -1.7113e-09             0
 Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
 Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
-Alpha 13C CH4(aq)/CO2(aq)                         1   -1.5099e-11             0
-Alpha 14C CH4(aq)/CO2(aq)                         1   -1.3434e-11             0
+Alpha 13C CH4(aq)/CO2(aq)                         1    1.3101e-11             0
+Alpha 14C CH4(aq)/CO2(aq)                         1     4.885e-12             0
 Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
 Alpha 13C Calcite/CO2(aq)                    1.0107        10.641        10.641
 Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
@@ -3103,16 +3105,16 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.989      Charge balance
-                                       pe  =  -1.882      Adjusted to redox equilibrium
+                                       pe  =  -1.781      Adjusted to redox equilibrium
                         Activity of water  =   0.998
                  Ionic strength (mol/kgw)  =   7.138e-03
                        Mass of water (kg)  =   9.971e-01
                  Total alkalinity (eq/kg)  =   4.902e-03
                        Total CO2 (mol/kg)  =   5.840e-03
                          Temperature (°C)  =  25.00
-                  Electrical balance (eq)  =   1.828e-13
+                  Electrical balance (eq)  =   5.395e-13
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
-                               Iterations  =  56
+                               Iterations  =  86
                                   Total H  = 1.110126e+02
                                   Total O  = 5.540996e+01
 
@@ -3124,25 +3126,25 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
    H3O+            1.111e-07   1.027e-07    -6.954    -6.989    -0.034      0.00
    OH-             1.063e-07   9.713e-08    -6.973    -7.013    -0.039     (0)  
    H2O             5.556e+01   9.980e-01     1.745    -0.001     0.000     18.07
-C(-4)         3.521e-20
-   CH4             3.521e-20   3.527e-20   -19.453   -19.453     0.001     (0)  
+C(-4)         5.433e-21
+   CH4             5.433e-21   5.442e-21   -20.265   -20.264     0.001     (0)  
 C(4)          5.840e-03
    HCO3-           4.704e-03   4.303e-03    -2.328    -2.366    -0.039     (0)  
    CO2             9.959e-04   9.975e-04    -3.002    -3.001     0.001     (0)  
    CaHCO3+         9.933e-05   9.112e-05    -4.003    -4.040    -0.037     (0)  
-   HCO2[18O]-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    HC[18O]O2-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
+   HCO[18O]O-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
+   HCO2[18O]-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    CaCO3           5.461e-06   5.470e-06    -5.263    -5.262     0.001     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CO3-2           2.801e-06   1.962e-06    -5.553    -5.707    -0.155     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaCO2[18O]      3.269e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
+   HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HCO[18O]2-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HC[18O]2O-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
-   HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    CO2[18O]-2      1.677e-08   1.175e-08    -7.776    -7.930    -0.155     (0)  
 Ca            2.451e-03
    Ca+2            2.345e-03   1.659e-03    -2.630    -2.780    -0.150     (0)  
@@ -3150,50 +3152,50 @@ Ca            2.451e-03
    CaCO3           5.461e-06   5.470e-06    -5.263    -5.262     0.001     (0)  
    CaH[13C]O3+     1.102e-06   1.011e-06    -5.958    -5.995    -0.037     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    Ca[13C]O3       6.051e-08   6.061e-08    -7.218    -7.217     0.001     (0)  
    CaCO2[18O]      3.269e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-H(0)          8.698e-14
-   H2              4.349e-14   4.356e-14   -13.362   -13.361     0.001     (0)  
+H(0)          5.451e-14
+   H2              2.726e-14   2.730e-14   -13.565   -13.564     0.001     (0)  
 O(0)          0.000e+00
-   O2              0.000e+00   0.000e+00   -65.661   -65.660     0.001     (0)  
-   O[18O]          0.000e+00   0.000e+00   -68.060   -68.059     0.001     (0)  
-[13C](-4)     3.874e-22
-   [13C]H4         3.874e-22   3.881e-22   -21.412   -21.411     0.001     (0)  
+   O2              0.000e+00   0.000e+00   -65.255   -65.254     0.001     (0)  
+   O[18O]          0.000e+00   0.000e+00   -67.654   -67.653     0.001     (0)  
+[13C](-4)     5.977e-23
+   [13C]H4         5.977e-23   5.987e-23   -22.224   -22.223     0.001     (0)  
 [13C](4)      6.471e-05
    H[13C]O3-       5.220e-05   4.776e-05    -4.282    -4.321    -0.039     (0)  
    [13C]O2         1.096e-05   1.097e-05    -4.960    -4.960     0.001     (0)  
    CaH[13C]O3+     1.102e-06   1.011e-06    -5.958    -5.995    -0.037     (0)  
-   H[13C]O2[18O]-   1.041e-07   9.528e-08    -6.982    -7.021    -0.039     (0)  
-   H[13C]O[18O]O-   1.041e-07   9.528e-08    -6.982    -7.021    -0.039     (0)  
    H[13C][18O]O2-   1.041e-07   9.528e-08    -6.982    -7.021    -0.039     (0)  
+   H[13C]O[18O]O-   1.041e-07   9.528e-08    -6.982    -7.021    -0.039     (0)  
+   H[13C]O2[18O]-   1.041e-07   9.528e-08    -6.982    -7.021    -0.039     (0)  
    Ca[13C]O3       6.051e-08   6.061e-08    -7.218    -7.217     0.001     (0)  
    [13C]O[18O]     4.556e-08   4.563e-08    -7.341    -7.341     0.001     (0)  
    [13C]O3-2       3.104e-08   2.175e-08    -7.508    -7.663    -0.155     (0)  
+   CaH[13C][18O]O2+   2.199e-09   2.017e-09    -8.658    -8.695    -0.037     (0)  
    CaH[13C]O2[18O]+   2.199e-09   2.017e-09    -8.658    -8.695    -0.037     (0)  
    CaH[13C]O[18O]O+   2.199e-09   2.017e-09    -8.658    -8.695    -0.037     (0)  
-   CaH[13C][18O]O2+   2.199e-09   2.017e-09    -8.658    -8.695    -0.037     (0)  
    Ca[13C]O2[18O]   3.622e-10   3.628e-10    -9.441    -9.440     0.001     (0)  
-   H[13C]O[18O]2-   2.078e-10   1.901e-10    -9.682    -9.721    -0.039     (0)  
-   H[13C][18O]2O-   2.078e-10   1.901e-10    -9.682    -9.721    -0.039     (0)  
    H[13C][18O]O[18O]-   2.078e-10   1.901e-10    -9.682    -9.721    -0.039     (0)  
+   H[13C][18O]2O-   2.078e-10   1.901e-10    -9.682    -9.721    -0.039     (0)  
+   H[13C]O[18O]2-   2.078e-10   1.901e-10    -9.682    -9.721    -0.039     (0)  
    [13C]O2[18O]-2   1.858e-10   1.302e-10    -9.731    -9.886    -0.155     (0)  
-[14C](-4)     1.461e-32
-   [14C]H4         1.461e-32   1.464e-32   -31.835   -31.835     0.001     (0)  
+[14C](-4)     2.255e-33
+   [14C]H4         2.255e-33   2.258e-33   -32.647   -32.646     0.001     (0)  
 [14C](4)      2.459e-15
    H[14C]O3-       1.986e-15   1.817e-15   -14.702   -14.741    -0.039     (0)  
    [14C]O2         4.133e-16   4.140e-16   -15.384   -15.383     0.001     (0)  
    CaH[14C]O3+     4.194e-17   3.847e-17   -16.377   -16.415    -0.037     (0)  
-   H[14C]O2[18O]-   3.963e-18   3.625e-18   -17.402   -17.441    -0.039     (0)  
-   H[14C]O[18O]O-   3.963e-18   3.625e-18   -17.402   -17.441    -0.039     (0)  
    H[14C][18O]O2-   3.963e-18   3.625e-18   -17.402   -17.441    -0.039     (0)  
+   H[14C]O[18O]O-   3.963e-18   3.625e-18   -17.402   -17.441    -0.039     (0)  
+   H[14C]O2[18O]-   3.963e-18   3.625e-18   -17.402   -17.441    -0.039     (0)  
    Ca[14C]O3       2.299e-18   2.303e-18   -17.638   -17.638     0.001     (0)  
    [14C]O[18O]     1.719e-18   1.721e-18   -17.765   -17.764     0.001     (0)  
    [14C]O3-2       1.179e-18   8.263e-19   -17.928   -18.083    -0.155     (0)  
    CaH[14C]O2[18O]+   8.368e-20   7.676e-20   -19.077   -19.115    -0.037     (0)  
-   CaH[14C]O[18O]O+   8.368e-20   7.676e-20   -19.077   -19.115    -0.037     (0)  
    CaH[14C][18O]O2+   8.368e-20   7.676e-20   -19.077   -19.115    -0.037     (0)  
+   CaH[14C]O[18O]O+   8.368e-20   7.676e-20   -19.077   -19.115    -0.037     (0)  
    Ca[14C]O2[18O]   1.376e-20   1.379e-20   -19.861   -19.861     0.001     (0)  
    H[14C]O[18O]2-   7.907e-21   7.233e-21   -20.102   -20.141    -0.039     (0)  
    H[14C][18O]2O-   7.907e-21   7.233e-21   -20.102   -20.141    -0.039     (0)  
@@ -3202,29 +3204,29 @@ O(0)          0.000e+00
 [18O](-2)     1.109e-01
    H2[18O]         1.108e-01   1.991e-03    -0.955    -2.701    -1.746     (0)  
    HCO2[18O]-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    HC[18O]O2-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
+   HCO[18O]O-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
 [18O](0)      0.000e+00
-   O[18O]          0.000e+00   0.000e+00   -68.060   -68.059     0.001     (0)  
-   [18O]2          0.000e+00   0.000e+00   -71.061   -71.060     0.001     (0)  
+   O[18O]          0.000e+00   0.000e+00   -67.654   -67.653     0.001     (0)  
+   [18O]2          0.000e+00   0.000e+00   -70.655   -70.654     0.001     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
   [13C][18O]2(g)   -8.86    -10.36   -1.50  [13C][18O]2
-  [13C]H4(g)      -18.55    -21.41   -2.86  [13C]H4
+  [13C]H4(g)      -19.36    -22.22   -2.86  [13C]H4
   [13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
   [13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
   [14C][18O]2(g)  -19.28    -20.78   -1.50  [14C][18O]2
-  [14C]H4(g)      -28.97    -31.83   -2.86  [14C]H4
+  [14C]H4(g)      -29.79    -32.65   -2.86  [14C]H4
   [14C]O2(g)      -13.91    -15.38   -1.47  [14C]O2
   [14C]O[18O](g)  -16.30    -18.08   -1.79  [14C]O[18O]
-  [18O]2(g)       -68.77    -71.06   -2.29  [18O]2
+  [18O]2(g)       -68.36    -70.65   -2.29  [18O]2
   C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
   Ca[13C][18O]3(s) -10.02     -1.87    8.16  Ca[13C][18O]3
   Ca[13C]O2[18O](s)  -4.17      3.53    7.71  Ca[13C]O2[18O]
@@ -3238,14 +3240,14 @@ O(0)          0.000e+00
   CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
   CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
   Calcite          -0.01     -8.49   -8.48  CaCO3
-  CH4(g)          -16.59    -19.45   -2.86  CH4
+  CH4(g)          -17.40    -20.26   -2.86  CH4
   CO2(g)           -1.53     -3.00   -1.47  CO2
   CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-  H2(g)           -10.21    -13.36   -3.15  H2
+  H2(g)           -10.41    -13.56   -3.15  H2
   H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
   H2O(g)           -1.51     -0.00    1.51  H2O
-  O2(g)           -62.77    -65.66   -2.89  O2
-  O[18O](g)       -65.47    -68.36   -2.89  O[18O]
+  O2(g)           -62.36    -65.25   -2.89  O2
+  O[18O](g)       -65.06    -67.95   -2.89  O[18O]
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -3269,6 +3271,12 @@ Beginning of batch-reaction calculations.
 
 Reaction step 1.
 
+WARNING: Maximum iterations exceeded, 100
+
+WARNING: Numerical method failed with this set of convergence parameters.
+
+WARNING: Trying reduced tolerance 1e-16 ...
+
 Using solution 1.	Solution after simulation 18.
 Using solid solution assemblage 1.	With [14C]
 Using reaction 1.	
@@ -3354,14 +3362,14 @@ Calcite                                     5.00e-04
 Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
 Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
 Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1             0             0
+Alpha 18O HCO3-/H2O(l)                            1   -4.4409e-13             0
 Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
 Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1   -1.5409e-09             0
+Alpha 18O CO3-2/H2O(l)                            1   -1.6107e-09             0
 Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
 Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
-Alpha 13C CH4(aq)/CO2(aq)                         1     9.992e-12             0
-Alpha 14C CH4(aq)/CO2(aq)                         1    1.2212e-11             0
+Alpha 13C CH4(aq)/CO2(aq)                         1    1.2212e-11             0
+Alpha 14C CH4(aq)/CO2(aq)                         1     1.843e-11             0
 Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
 Alpha 13C Calcite/CO2(aq)                    1.0107        10.641        10.641
 Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
@@ -3379,16 +3387,16 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.989      Charge balance
-                                       pe  =  -1.901      Adjusted to redox equilibrium
+                                       pe  =  -1.754      Adjusted to redox equilibrium
                         Activity of water  =   0.998
                  Ionic strength (mol/kgw)  =   7.138e-03
                        Mass of water (kg)  =   9.971e-01
                  Total alkalinity (eq/kg)  =   4.902e-03
                        Total CO2 (mol/kg)  =   5.840e-03
                          Temperature (°C)  =  25.00
-                  Electrical balance (eq)  =   1.828e-13
+                  Electrical balance (eq)  =   5.395e-13
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
-                               Iterations  =  77
+                               Iterations  =  99 (200 overall)
                                   Total H  = 1.110126e+02
                                   Total O  = 5.540996e+01
 
@@ -3400,14 +3408,14 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
    H3O+            1.111e-07   1.027e-07    -6.954    -6.989    -0.034      0.00
    OH-             1.063e-07   9.713e-08    -6.973    -7.013    -0.039     (0)  
    H2O             5.556e+01   9.980e-01     1.745    -0.001     0.000     18.07
-C(-4)         5.008e-20
-   CH4             5.008e-20   5.016e-20   -19.300   -19.300     0.001     (0)  
+C(-4)         3.311e-21
+   CH4             3.311e-21   3.316e-21   -20.480   -20.479     0.001     (0)  
 C(4)          5.840e-03
    HCO3-           4.704e-03   4.303e-03    -2.328    -2.366    -0.039     (0)  
    CO2             9.959e-04   9.975e-04    -3.002    -3.001     0.001     (0)  
    CaHCO3+         9.933e-05   9.112e-05    -4.003    -4.040    -0.037     (0)  
-   HCO2[18O]-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    HCO[18O]O-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
+   HCO2[18O]-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    HC[18O]O2-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    CaCO3           5.461e-06   5.470e-06    -5.263    -5.262     0.001     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
@@ -3416,9 +3424,9 @@ C(4)          5.840e-03
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaCO2[18O]      3.269e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
+   HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HCO[18O]2-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HC[18O]2O-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
-   HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    CO2[18O]-2      1.677e-08   1.175e-08    -7.776    -7.930    -0.155     (0)  
 Ca            2.451e-03
    Ca+2            2.345e-03   1.659e-03    -2.630    -2.780    -0.150     (0)  
@@ -3426,23 +3434,23 @@ Ca            2.451e-03
    CaCO3           5.461e-06   5.470e-06    -5.263    -5.262     0.001     (0)  
    CaH[13C]O3+     1.103e-06   1.012e-06    -5.957    -5.995    -0.037     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    Ca[13C]O3       6.055e-08   6.065e-08    -7.218    -7.217     0.001     (0)  
    CaCO2[18O]      3.269e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-H(0)          9.499e-14
-   H2              4.749e-14   4.757e-14   -13.323   -13.323     0.001     (0)  
+H(0)          4.817e-14
+   H2              2.408e-14   2.412e-14   -13.618   -13.618     0.001     (0)  
 O(0)          0.000e+00
-   O2              0.000e+00   0.000e+00   -65.737   -65.736     0.001     (0)  
-   O[18O]          0.000e+00   0.000e+00   -68.136   -68.135     0.001     (0)  
-[13C](-4)     5.513e-22
-   [13C]H4         5.513e-22   5.522e-22   -21.259   -21.258     0.001     (0)  
+   O2              0.000e+00   0.000e+00   -65.147   -65.147     0.001     (0)  
+   O[18O]          0.000e+00   0.000e+00   -67.546   -67.546     0.001     (0)  
+[13C](-4)     3.644e-23
+   [13C]H4         3.644e-23   3.650e-23   -22.438   -22.438     0.001     (0)  
 [13C](4)      6.475e-05
    H[13C]O3-       5.223e-05   4.778e-05    -4.282    -4.321    -0.039     (0)  
    [13C]O2         1.096e-05   1.098e-05    -4.960    -4.959     0.001     (0)  
    CaH[13C]O3+     1.103e-06   1.012e-06    -5.957    -5.995    -0.037     (0)  
-   H[13C]O2[18O]-   1.042e-07   9.534e-08    -6.982    -7.021    -0.039     (0)  
    H[13C]O[18O]O-   1.042e-07   9.534e-08    -6.982    -7.021    -0.039     (0)  
+   H[13C]O2[18O]-   1.042e-07   9.534e-08    -6.982    -7.021    -0.039     (0)  
    H[13C][18O]O2-   1.042e-07   9.534e-08    -6.982    -7.021    -0.039     (0)  
    Ca[13C]O3       6.055e-08   6.065e-08    -7.218    -7.217     0.001     (0)  
    [13C]O[18O]     4.559e-08   4.566e-08    -7.341    -7.340     0.001     (0)  
@@ -3451,56 +3459,56 @@ O(0)          0.000e+00
    CaH[13C]O[18O]O+   2.201e-09   2.019e-09    -8.657    -8.695    -0.037     (0)  
    CaH[13C][18O]O2+   2.201e-09   2.019e-09    -8.657    -8.695    -0.037     (0)  
    Ca[13C]O2[18O]   3.624e-10   3.630e-10    -9.441    -9.440     0.001     (0)  
-   H[13C]O[18O]2-   2.079e-10   1.902e-10    -9.682    -9.721    -0.039     (0)  
-   H[13C][18O]2O-   2.079e-10   1.902e-10    -9.682    -9.721    -0.039     (0)  
    H[13C][18O]O[18O]-   2.079e-10   1.902e-10    -9.682    -9.721    -0.039     (0)  
+   H[13C][18O]2O-   2.079e-10   1.902e-10    -9.682    -9.721    -0.039     (0)  
+   H[13C]O[18O]2-   2.079e-10   1.902e-10    -9.682    -9.721    -0.039     (0)  
    [13C]O2[18O]-2   1.859e-10   1.302e-10    -9.731    -9.885    -0.155     (0)  
-[14C](-4)     1.915e-32
-   [14C]H4         1.915e-32   1.918e-32   -31.718   -31.717     0.001     (0)  
+[14C](-4)     1.266e-33
+   [14C]H4         1.266e-33   1.268e-33   -32.898   -32.897     0.001     (0)  
 [14C](4)      2.265e-15
    H[14C]O3-       1.830e-15   1.674e-15   -14.738   -14.776    -0.039     (0)  
    [14C]O2         3.807e-16   3.814e-16   -15.419   -15.419     0.001     (0)  
    CaH[14C]O3+     3.864e-17   3.544e-17   -16.413   -16.450    -0.037     (0)  
-   H[14C]O2[18O]-   3.651e-18   3.340e-18   -17.438   -17.476    -0.039     (0)  
-   H[14C]O[18O]O-   3.651e-18   3.340e-18   -17.438   -17.476    -0.039     (0)  
    H[14C][18O]O2-   3.651e-18   3.340e-18   -17.438   -17.476    -0.039     (0)  
+   H[14C]O[18O]O-   3.651e-18   3.340e-18   -17.438   -17.476    -0.039     (0)  
+   H[14C]O2[18O]-   3.651e-18   3.340e-18   -17.438   -17.476    -0.039     (0)  
    Ca[14C]O3       2.118e-18   2.122e-18   -17.674   -17.673     0.001     (0)  
    [14C]O[18O]     1.583e-18   1.586e-18   -17.800   -17.800     0.001     (0)  
    [14C]O3-2       1.087e-18   7.612e-19   -17.964   -18.118    -0.155     (0)  
    CaH[14C]O2[18O]+   7.709e-20   7.072e-20   -19.113   -19.150    -0.037     (0)  
-   CaH[14C]O[18O]O+   7.709e-20   7.072e-20   -19.113   -19.150    -0.037     (0)  
    CaH[14C][18O]O2+   7.709e-20   7.072e-20   -19.113   -19.150    -0.037     (0)  
+   CaH[14C]O[18O]O+   7.709e-20   7.072e-20   -19.113   -19.150    -0.037     (0)  
    Ca[14C]O2[18O]   1.268e-20   1.270e-20   -19.897   -19.896     0.001     (0)  
-   H[14C]O[18O]2-   7.284e-21   6.664e-21   -20.138   -20.176    -0.039     (0)  
    H[14C][18O]2O-   7.284e-21   6.664e-21   -20.138   -20.176    -0.039     (0)  
    H[14C][18O]O[18O]-   7.284e-21   6.664e-21   -20.138   -20.176    -0.039     (0)  
+   H[14C]O[18O]2-   7.284e-21   6.664e-21   -20.138   -20.176    -0.039     (0)  
    [14C]O2[18O]-2   6.504e-21   4.556e-21   -20.187   -20.341    -0.155     (0)  
 [18O](-2)     1.109e-01
    H2[18O]         1.108e-01   1.991e-03    -0.955    -2.701    -1.746     (0)  
    HCO2[18O]-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    HC[18O]O2-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
+   HCO[18O]O-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
 [18O](0)      0.000e+00
-   O[18O]          0.000e+00   0.000e+00   -68.136   -68.135     0.001     (0)  
-   [18O]2          0.000e+00   0.000e+00   -71.137   -71.137     0.001     (0)  
+   O[18O]          0.000e+00   0.000e+00   -67.546   -67.546     0.001     (0)  
+   [18O]2          0.000e+00   0.000e+00   -70.547   -70.547     0.001     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
   [13C][18O]2(g)   -8.86    -10.36   -1.50  [13C][18O]2
-  [13C]H4(g)      -18.40    -21.26   -2.86  [13C]H4
+  [13C]H4(g)      -19.58    -22.44   -2.86  [13C]H4
   [13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
   [13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
   [14C][18O]2(g)  -19.32    -20.82   -1.50  [14C][18O]2
-  [14C]H4(g)      -28.86    -31.72   -2.86  [14C]H4
+  [14C]H4(g)      -30.04    -32.90   -2.86  [14C]H4
   [14C]O2(g)      -13.95    -15.42   -1.47  [14C]O2
   [14C]O[18O](g)  -16.33    -18.12   -1.79  [14C]O[18O]
-  [18O]2(g)       -68.85    -71.14   -2.29  [18O]2
+  [18O]2(g)       -68.26    -70.55   -2.29  [18O]2
   C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
   Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
   Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
@@ -3514,14 +3522,14 @@ O(0)          0.000e+00
   CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
   CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
   Calcite          -0.01     -8.49   -8.48  CaCO3
-  CH4(g)          -16.44    -19.30   -2.86  CH4
+  CH4(g)          -17.62    -20.48   -2.86  CH4
   CO2(g)           -1.53     -3.00   -1.47  CO2
   CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-  H2(g)           -10.17    -13.32   -3.15  H2
+  H2(g)           -10.47    -13.62   -3.15  H2
   H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
   H2O(g)           -1.51     -0.00    1.51  H2O
-  O2(g)           -62.84    -65.74   -2.89  O2
-  O[18O](g)       -65.54    -68.44   -2.89  O[18O]
+  O2(g)           -62.25    -65.15   -2.89  O2
+  O[18O](g)       -64.95    -67.85   -2.89  O[18O]
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -3545,6 +3553,12 @@ Beginning of batch-reaction calculations.
 
 Reaction step 1.
 
+WARNING: Maximum iterations exceeded, 100
+
+WARNING: Numerical method failed with this set of convergence parameters.
+
+WARNING: Trying reduced tolerance 1e-16 ...
+
 Using solution 1.	Solution after simulation 19.
 Using solid solution assemblage 1.	With [14C]
 Using reaction 1.	
@@ -3630,14 +3644,14 @@ Calcite                                     5.00e-04
 Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
 Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
 Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1    -4.996e-12             0
+Alpha 18O HCO3-/H2O(l)                            1   -3.6637e-12             0
 Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
 Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1   -1.6324e-09             0
+Alpha 18O CO3-2/H2O(l)                            1   -1.7043e-09             0
 Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
 Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
-Alpha 13C CH4(aq)/CO2(aq)                         1    3.1086e-12             0
-Alpha 14C CH4(aq)/CO2(aq)                         1    7.3275e-12             0
+Alpha 13C CH4(aq)/CO2(aq)                         1    1.1102e-11             0
+Alpha 14C CH4(aq)/CO2(aq)                         1    4.6629e-12             0
 Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
 Alpha 13C Calcite/CO2(aq)                    1.0107        10.641        10.641
 Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
@@ -3655,16 +3669,16 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.989      Charge balance
-                                       pe  =  -1.911      Adjusted to redox equilibrium
+                                       pe  =  -1.824      Adjusted to redox equilibrium
                         Activity of water  =   0.998
                  Ionic strength (mol/kgw)  =   7.138e-03
                        Mass of water (kg)  =   9.971e-01
                  Total alkalinity (eq/kg)  =   4.902e-03
                        Total CO2 (mol/kg)  =   5.840e-03
                          Temperature (°C)  =  25.00
-                  Electrical balance (eq)  =   1.828e-13
+                  Electrical balance (eq)  =   5.395e-13
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
-                               Iterations  =  97
+                               Iterations  =  98 (199 overall)
                                   Total H  = 1.110126e+02
                                   Total O  = 5.540996e+01
 
@@ -3676,25 +3690,25 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
    H3O+            1.111e-07   1.027e-07    -6.954    -6.989    -0.034      0.00
    OH-             1.063e-07   9.713e-08    -6.973    -7.013    -0.039     (0)  
    H2O             5.556e+01   9.980e-01     1.745    -0.001     0.000     18.07
-C(-4)         6.028e-20
-   CH4             6.028e-20   6.038e-20   -19.220   -19.219     0.001     (0)  
+C(-4)         1.204e-20
+   CH4             1.204e-20   1.206e-20   -19.919   -19.919     0.001     (0)  
 C(4)          5.840e-03
    HCO3-           4.704e-03   4.303e-03    -2.328    -2.366    -0.039     (0)  
    CO2             9.959e-04   9.975e-04    -3.002    -3.001     0.001     (0)  
    CaHCO3+         9.933e-05   9.112e-05    -4.003    -4.040    -0.037     (0)  
    HCO2[18O]-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    HC[18O]O2-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
+   HCO[18O]O-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    CaCO3           5.461e-06   5.470e-06    -5.263    -5.262     0.001     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CO3-2           2.801e-06   1.962e-06    -5.553    -5.707    -0.155     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaCO2[18O]      3.269e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
+   HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HCO[18O]2-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HC[18O]2O-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
-   HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    CO2[18O]-2      1.677e-08   1.175e-08    -7.776    -7.930    -0.155     (0)  
 Ca            2.451e-03
    Ca+2            2.345e-03   1.659e-03    -2.630    -2.780    -0.150     (0)  
@@ -3702,81 +3716,81 @@ Ca            2.451e-03
    CaCO3           5.461e-06   5.470e-06    -5.263    -5.262     0.001     (0)  
    CaH[13C]O3+     1.104e-06   1.012e-06    -5.957    -5.995    -0.037     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    Ca[13C]O3       6.058e-08   6.068e-08    -7.218    -7.217     0.001     (0)  
    CaCO2[18O]      3.269e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-H(0)          9.950e-14
-   H2              4.975e-14   4.983e-14   -13.303   -13.303     0.001     (0)  
+H(0)          6.651e-14
+   H2              3.326e-14   3.331e-14   -13.478   -13.477     0.001     (0)  
 O(0)          0.000e+00
-   O2              0.000e+00   0.000e+00   -65.777   -65.777     0.001     (0)  
-   O[18O]          0.000e+00   0.000e+00   -68.176   -68.176     0.001     (0)  
-[13C](-4)     6.640e-22
-   [13C]H4         6.640e-22   6.651e-22   -21.178   -21.177     0.001     (0)  
+   O2              0.000e+00   0.000e+00   -65.428   -65.427     0.001     (0)  
+   O[18O]          0.000e+00   0.000e+00   -67.827   -67.826     0.001     (0)  
+[13C](-4)     1.326e-22
+   [13C]H4         1.326e-22   1.328e-22   -21.878   -21.877     0.001     (0)  
 [13C](4)      6.479e-05
    H[13C]O3-       5.226e-05   4.781e-05    -4.282    -4.320    -0.039     (0)  
    [13C]O2         1.097e-05   1.099e-05    -4.960    -4.959     0.001     (0)  
    CaH[13C]O3+     1.104e-06   1.012e-06    -5.957    -5.995    -0.037     (0)  
    H[13C]O2[18O]-   1.043e-07   9.539e-08    -6.982    -7.021    -0.039     (0)  
-   H[13C]O[18O]O-   1.043e-07   9.539e-08    -6.982    -7.021    -0.039     (0)  
    H[13C][18O]O2-   1.043e-07   9.539e-08    -6.982    -7.021    -0.039     (0)  
+   H[13C]O[18O]O-   1.043e-07   9.539e-08    -6.982    -7.021    -0.039     (0)  
    Ca[13C]O3       6.058e-08   6.068e-08    -7.218    -7.217     0.001     (0)  
    [13C]O[18O]     4.561e-08   4.568e-08    -7.341    -7.340     0.001     (0)  
    [13C]O3-2       3.108e-08   2.177e-08    -7.508    -7.662    -0.155     (0)  
-   CaH[13C]O2[18O]+   2.202e-09   2.020e-09    -8.657    -8.695    -0.037     (0)  
    CaH[13C]O[18O]O+   2.202e-09   2.020e-09    -8.657    -8.695    -0.037     (0)  
    CaH[13C][18O]O2+   2.202e-09   2.020e-09    -8.657    -8.695    -0.037     (0)  
+   CaH[13C]O2[18O]+   2.202e-09   2.020e-09    -8.657    -8.695    -0.037     (0)  
    Ca[13C]O2[18O]   3.626e-10   3.632e-10    -9.441    -9.440     0.001     (0)  
-   H[13C]O[18O]2-   2.080e-10   1.903e-10    -9.682    -9.721    -0.039     (0)  
-   H[13C][18O]2O-   2.080e-10   1.903e-10    -9.682    -9.721    -0.039     (0)  
    H[13C][18O]O[18O]-   2.080e-10   1.903e-10    -9.682    -9.721    -0.039     (0)  
+   H[13C][18O]2O-   2.080e-10   1.903e-10    -9.682    -9.721    -0.039     (0)  
+   H[13C]O[18O]2-   2.080e-10   1.903e-10    -9.682    -9.721    -0.039     (0)  
    [13C]O2[18O]-2   1.860e-10   1.303e-10    -9.730    -9.885    -0.155     (0)  
-[14C](-4)     2.123e-32
-   [14C]H4         2.123e-32   2.127e-32   -31.673   -31.672     0.001     (0)  
+[14C](-4)     4.239e-33
+   [14C]H4         4.239e-33   4.246e-33   -32.373   -32.372     0.001     (0)  
 [14C](4)      2.087e-15
    H[14C]O3-       1.686e-15   1.542e-15   -14.773   -14.812    -0.039     (0)  
    [14C]O2         3.507e-16   3.513e-16   -15.455   -15.454     0.001     (0)  
    CaH[14C]O3+     3.559e-17   3.265e-17   -16.449   -16.486    -0.037     (0)  
-   H[14C]O2[18O]-   3.363e-18   3.077e-18   -17.473   -17.512    -0.039     (0)  
-   H[14C]O[18O]O-   3.363e-18   3.077e-18   -17.473   -17.512    -0.039     (0)  
    H[14C][18O]O2-   3.363e-18   3.077e-18   -17.473   -17.512    -0.039     (0)  
+   H[14C]O[18O]O-   3.363e-18   3.077e-18   -17.473   -17.512    -0.039     (0)  
+   H[14C]O2[18O]-   3.363e-18   3.077e-18   -17.473   -17.512    -0.039     (0)  
    Ca[14C]O3       1.951e-18   1.955e-18   -17.710   -17.709     0.001     (0)  
    [14C]O[18O]     1.458e-18   1.461e-18   -17.836   -17.835     0.001     (0)  
    [14C]O3-2       1.001e-18   7.012e-19   -18.000   -18.154    -0.155     (0)  
    CaH[14C]O2[18O]+   7.102e-20   6.515e-20   -19.149   -19.186    -0.037     (0)  
-   CaH[14C]O[18O]O+   7.102e-20   6.515e-20   -19.149   -19.186    -0.037     (0)  
    CaH[14C][18O]O2+   7.102e-20   6.515e-20   -19.149   -19.186    -0.037     (0)  
+   CaH[14C]O[18O]O+   7.102e-20   6.515e-20   -19.149   -19.186    -0.037     (0)  
    Ca[14C]O2[18O]   1.168e-20   1.170e-20   -19.933   -19.932     0.001     (0)  
+   H[14C][18O]O[18O]-   6.710e-21   6.139e-21   -20.173   -20.212    -0.039     (0)  
    H[14C]O[18O]2-   6.710e-21   6.139e-21   -20.173   -20.212    -0.039     (0)  
    H[14C][18O]2O-   6.710e-21   6.139e-21   -20.173   -20.212    -0.039     (0)  
-   H[14C][18O]O[18O]-   6.710e-21   6.139e-21   -20.173   -20.212    -0.039     (0)  
    [14C]O2[18O]-2   5.991e-21   4.197e-21   -20.222   -20.377    -0.155     (0)  
 [18O](-2)     1.109e-01
    H2[18O]         1.108e-01   1.991e-03    -0.955    -2.701    -1.746     (0)  
    HCO2[18O]-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    HC[18O]O2-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
+   HCO[18O]O-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
 [18O](0)      0.000e+00
-   O[18O]          0.000e+00   0.000e+00   -68.176   -68.176     0.001     (0)  
-   [18O]2          0.000e+00   0.000e+00   -71.177   -71.177     0.001     (0)  
+   O[18O]          0.000e+00   0.000e+00   -67.827   -67.826     0.001     (0)  
+   [18O]2          0.000e+00   0.000e+00   -70.828   -70.827     0.001     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
   [13C][18O]2(g)   -8.86    -10.36   -1.50  [13C][18O]2
-  [13C]H4(g)      -18.32    -21.18   -2.86  [13C]H4
+  [13C]H4(g)      -19.02    -21.88   -2.86  [13C]H4
   [13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
   [13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
   [14C][18O]2(g)  -19.35    -20.85   -1.50  [14C][18O]2
-  [14C]H4(g)      -28.81    -31.67   -2.86  [14C]H4
+  [14C]H4(g)      -29.51    -32.37   -2.86  [14C]H4
   [14C]O2(g)      -13.99    -15.45   -1.47  [14C]O2
   [14C]O[18O](g)  -16.37    -18.15   -1.79  [14C]O[18O]
-  [18O]2(g)       -68.89    -71.18   -2.29  [18O]2
+  [18O]2(g)       -68.54    -70.83   -2.29  [18O]2
   C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
   Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
   Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
@@ -3790,14 +3804,14 @@ O(0)          0.000e+00
   CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
   CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
   Calcite          -0.01     -8.49   -8.48  CaCO3
-  CH4(g)          -16.36    -19.22   -2.86  CH4
+  CH4(g)          -17.06    -19.92   -2.86  CH4
   CO2(g)           -1.53     -3.00   -1.47  CO2
   CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-  H2(g)           -10.15    -13.30   -3.15  H2
+  H2(g)           -10.33    -13.48   -3.15  H2
   H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
   H2O(g)           -1.51     -0.00    1.51  H2O
-  O2(g)           -62.88    -65.78   -2.89  O2
-  O[18O](g)       -65.58    -68.48   -2.89  O[18O]
+  O2(g)           -62.53    -65.43   -2.89  O2
+  O[18O](g)       -65.23    -68.13   -2.89  O[18O]
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -3912,14 +3926,14 @@ Calcite                                     5.00e-04
 Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
 Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
 Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1   -6.9944e-12             0
+Alpha 18O HCO3-/H2O(l)                            1   -6.5503e-12             0
 Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
 Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1   -1.7133e-09             0
+Alpha 18O CO3-2/H2O(l)                            1     -1.65e-09             0
 Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
 Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
-Alpha 13C CH4(aq)/CO2(aq)                         1   -1.9984e-12             0
-Alpha 14C CH4(aq)/CO2(aq)                         1   -1.8541e-11             0
+Alpha 13C CH4(aq)/CO2(aq)                         1   -3.1086e-12             0
+Alpha 14C CH4(aq)/CO2(aq)                         1    6.8834e-12             0
 Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
 Alpha 13C Calcite/CO2(aq)                    1.0107        10.641        10.641
 Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
@@ -3937,16 +3951,16 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.989      Charge balance
-                                       pe  =  -1.943      Adjusted to redox equilibrium
+                                       pe  =  -1.903      Adjusted to redox equilibrium
                         Activity of water  =   0.998
                  Ionic strength (mol/kgw)  =   7.138e-03
                        Mass of water (kg)  =   9.971e-01
                  Total alkalinity (eq/kg)  =   4.902e-03
                        Total CO2 (mol/kg)  =   5.840e-03
                          Temperature (°C)  =  25.00
-                  Electrical balance (eq)  =   1.828e-13
+                  Electrical balance (eq)  =   5.395e-13
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
-                               Iterations  =  93 (194 overall)
+                               Iterations  = 104 (205 overall)
                                   Total H  = 1.110126e+02
                                   Total O  = 5.540996e+01
 
@@ -3958,15 +3972,15 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
    H3O+            1.111e-07   1.027e-07    -6.954    -6.989    -0.034      0.00
    OH-             1.063e-07   9.713e-08    -6.973    -7.013    -0.039     (0)  
    H2O             5.556e+01   9.980e-01     1.745    -0.001     0.000     18.07
-C(-4)         1.074e-19
-   CH4             1.074e-19   1.076e-19   -18.969   -18.968     0.001     (0)  
+C(-4)         5.185e-20
+   CH4             5.185e-20   5.194e-20   -19.285   -19.285     0.001     (0)  
 C(4)          5.840e-03
    HCO3-           4.704e-03   4.303e-03    -2.328    -2.366    -0.039     (0)  
    CO2             9.958e-04   9.975e-04    -3.002    -3.001     0.001     (0)  
    CaHCO3+         9.933e-05   9.112e-05    -4.003    -4.040    -0.037     (0)  
-   HCO2[18O]-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    HC[18O]O2-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
+   HCO[18O]O-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
+   HCO2[18O]-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    CaCO3           5.461e-06   5.470e-06    -5.263    -5.262     0.001     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CO3-2           2.801e-06   1.962e-06    -5.553    -5.707    -0.155     (0)  
@@ -3974,9 +3988,9 @@ C(4)          5.840e-03
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaCO2[18O]      3.269e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
+   HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HCO[18O]2-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HC[18O]2O-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
-   HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    CO2[18O]-2      1.677e-08   1.175e-08    -7.776    -7.930    -0.155     (0)  
 Ca            2.451e-03
    Ca+2            2.345e-03   1.659e-03    -2.630    -2.780    -0.150     (0)  
@@ -3984,50 +3998,50 @@ Ca            2.451e-03
    CaCO3           5.461e-06   5.470e-06    -5.263    -5.262     0.001     (0)  
    CaH[13C]O3+     1.104e-06   1.013e-06    -5.957    -5.994    -0.037     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    Ca[13C]O3       6.061e-08   6.071e-08    -7.217    -7.217     0.001     (0)  
    CaCO2[18O]      3.269e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-H(0)          1.149e-13
-   H2              5.747e-14   5.757e-14   -13.241   -13.240     0.001     (0)  
+H(0)          9.582e-14
+   H2              4.791e-14   4.799e-14   -13.320   -13.319     0.001     (0)  
 O(0)          0.000e+00
-   O2              0.000e+00   0.000e+00   -65.903   -65.902     0.001     (0)  
-   O[18O]          0.000e+00   0.000e+00   -68.302   -68.301     0.001     (0)  
-[13C](-4)     1.183e-21
-   [13C]H4         1.183e-21   1.185e-21   -20.927   -20.926     0.001     (0)  
+   O2              0.000e+00   0.000e+00   -65.745   -65.744     0.001     (0)  
+   O[18O]          0.000e+00   0.000e+00   -68.144   -68.143     0.001     (0)  
+[13C](-4)     5.714e-22
+   [13C]H4         5.714e-22   5.723e-22   -21.243   -21.242     0.001     (0)  
 [13C](4)      6.482e-05
    H[13C]O3-       5.228e-05   4.783e-05    -4.282    -4.320    -0.039     (0)  
    [13C]O2         1.097e-05   1.099e-05    -4.960    -4.959     0.001     (0)  
    CaH[13C]O3+     1.104e-06   1.013e-06    -5.957    -5.994    -0.037     (0)  
-   H[13C]O2[18O]-   1.043e-07   9.544e-08    -6.982    -7.020    -0.039     (0)  
-   H[13C]O[18O]O-   1.043e-07   9.544e-08    -6.982    -7.020    -0.039     (0)  
    H[13C][18O]O2-   1.043e-07   9.544e-08    -6.982    -7.020    -0.039     (0)  
+   H[13C]O[18O]O-   1.043e-07   9.544e-08    -6.982    -7.020    -0.039     (0)  
+   H[13C]O2[18O]-   1.043e-07   9.544e-08    -6.982    -7.020    -0.039     (0)  
    Ca[13C]O3       6.061e-08   6.071e-08    -7.217    -7.217     0.001     (0)  
    [13C]O[18O]     4.563e-08   4.571e-08    -7.341    -7.340     0.001     (0)  
    [13C]O3-2       3.109e-08   2.178e-08    -7.507    -7.662    -0.155     (0)  
+   CaH[13C][18O]O2+   2.203e-09   2.021e-09    -8.657    -8.694    -0.037     (0)  
    CaH[13C]O2[18O]+   2.203e-09   2.021e-09    -8.657    -8.694    -0.037     (0)  
    CaH[13C]O[18O]O+   2.203e-09   2.021e-09    -8.657    -8.694    -0.037     (0)  
-   CaH[13C][18O]O2+   2.203e-09   2.021e-09    -8.657    -8.694    -0.037     (0)  
    Ca[13C]O2[18O]   3.628e-10   3.634e-10    -9.440    -9.440     0.001     (0)  
-   H[13C]O[18O]2-   2.081e-10   1.904e-10    -9.682    -9.720    -0.039     (0)  
-   H[13C][18O]2O-   2.081e-10   1.904e-10    -9.682    -9.720    -0.039     (0)  
    H[13C][18O]O[18O]-   2.081e-10   1.904e-10    -9.682    -9.720    -0.039     (0)  
+   H[13C][18O]2O-   2.081e-10   1.904e-10    -9.682    -9.720    -0.039     (0)  
+   H[13C]O[18O]2-   2.081e-10   1.904e-10    -9.682    -9.720    -0.039     (0)  
    [13C]O2[18O]-2   1.861e-10   1.304e-10    -9.730    -9.885    -0.155     (0)  
-[14C](-4)     3.485e-32
-   [14C]H4         3.485e-32   3.490e-32   -31.458   -31.457     0.001     (0)  
+[14C](-4)     1.682e-32
+   [14C]H4         1.682e-32   1.685e-32   -31.774   -31.773     0.001     (0)  
 [14C](4)      1.922e-15
    H[14C]O3-       1.553e-15   1.421e-15   -14.809   -14.848    -0.039     (0)  
    [14C]O2         3.231e-16   3.236e-16   -15.491   -15.490     0.001     (0)  
    CaH[14C]O3+     3.279e-17   3.008e-17   -16.484   -16.522    -0.037     (0)  
-   H[14C]O2[18O]-   3.098e-18   2.834e-18   -17.509   -17.548    -0.039     (0)  
-   H[14C]O[18O]O-   3.098e-18   2.834e-18   -17.509   -17.548    -0.039     (0)  
    H[14C][18O]O2-   3.098e-18   2.834e-18   -17.509   -17.548    -0.039     (0)  
+   H[14C]O[18O]O-   3.098e-18   2.834e-18   -17.509   -17.548    -0.039     (0)  
+   H[14C]O2[18O]-   3.098e-18   2.834e-18   -17.509   -17.548    -0.039     (0)  
    Ca[14C]O3       1.798e-18   1.801e-18   -17.745   -17.745     0.001     (0)  
    [14C]O[18O]     1.344e-18   1.346e-18   -17.872   -17.871     0.001     (0)  
    [14C]O3-2       9.221e-19   6.460e-19   -18.035   -18.190    -0.155     (0)  
    CaH[14C]O2[18O]+   6.542e-20   6.002e-20   -19.184   -19.222    -0.037     (0)  
-   CaH[14C]O[18O]O+   6.542e-20   6.002e-20   -19.184   -19.222    -0.037     (0)  
    CaH[14C][18O]O2+   6.542e-20   6.002e-20   -19.184   -19.222    -0.037     (0)  
+   CaH[14C]O[18O]O+   6.542e-20   6.002e-20   -19.184   -19.222    -0.037     (0)  
    Ca[14C]O2[18O]   1.076e-20   1.078e-20   -19.968   -19.967     0.001     (0)  
    H[14C]O[18O]2-   6.181e-21   5.655e-21   -20.209   -20.248    -0.039     (0)  
    H[14C][18O]2O-   6.181e-21   5.655e-21   -20.209   -20.248    -0.039     (0)  
@@ -4036,29 +4050,29 @@ O(0)          0.000e+00
 [18O](-2)     1.109e-01
    H2[18O]         1.108e-01   1.991e-03    -0.955    -2.701    -1.746     (0)  
    HCO2[18O]-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    HC[18O]O2-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
+   HCO[18O]O-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
 [18O](0)      0.000e+00
-   O[18O]          0.000e+00   0.000e+00   -68.302   -68.301     0.001     (0)  
-   [18O]2          0.000e+00   0.000e+00   -71.303   -71.302     0.001     (0)  
+   O[18O]          0.000e+00   0.000e+00   -68.144   -68.143     0.001     (0)  
+   [18O]2          0.000e+00   0.000e+00   -71.145   -71.144     0.001     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
   [13C][18O]2(g)   -8.86    -10.36   -1.50  [13C][18O]2
-  [13C]H4(g)      -18.07    -20.93   -2.86  [13C]H4
+  [13C]H4(g)      -18.38    -21.24   -2.86  [13C]H4
   [13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
   [13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
   [14C][18O]2(g)  -19.39    -20.89   -1.50  [14C][18O]2
-  [14C]H4(g)      -28.60    -31.46   -2.86  [14C]H4
+  [14C]H4(g)      -28.91    -31.77   -2.86  [14C]H4
   [14C]O2(g)      -14.02    -15.49   -1.47  [14C]O2
   [14C]O[18O](g)  -16.40    -18.19   -1.79  [14C]O[18O]
-  [18O]2(g)       -69.01    -71.30   -2.29  [18O]2
+  [18O]2(g)       -68.85    -71.14   -2.29  [18O]2
   C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
   Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
   Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
@@ -4072,14 +4086,14 @@ O(0)          0.000e+00
   CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
   CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
   Calcite          -0.01     -8.49   -8.48  CaCO3
-  CH4(g)          -16.11    -18.97   -2.86  CH4
+  CH4(g)          -16.42    -19.28   -2.86  CH4
   CO2(g)           -1.53     -3.00   -1.47  CO2
   CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-  H2(g)           -10.09    -13.24   -3.15  H2
+  H2(g)           -10.17    -13.32   -3.15  H2
   H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
   H2O(g)           -1.51     -0.00    1.51  H2O
-  O2(g)           -63.01    -65.90   -2.89  O2
-  O[18O](g)       -65.71    -68.60   -2.89  O[18O]
+  O2(g)           -62.85    -65.74   -2.89  O2
+  O[18O](g)       -65.55    -68.44   -2.89  O[18O]
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -4103,6 +4117,12 @@ Beginning of batch-reaction calculations.
 
 Reaction step 1.
 
+WARNING: Maximum iterations exceeded, 100
+
+WARNING: Numerical method failed with this set of convergence parameters.
+
+WARNING: Trying reduced tolerance 1e-16 ...
+
 Using solution 1.	Solution after simulation 21.
 Using solid solution assemblage 1.	With [14C]
 Using reaction 1.	
@@ -4188,14 +4208,14 @@ Calcite                                     5.00e-04
 Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
 Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
 Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1   -3.6637e-12             0
+Alpha 18O HCO3-/H2O(l)                            1   -3.8858e-12             0
 Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
 Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1   -1.6426e-09             0
+Alpha 18O CO3-2/H2O(l)                            1    -1.567e-09             0
 Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
 Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
-Alpha 13C CH4(aq)/CO2(aq)                         1   -1.8874e-12             0
-Alpha 14C CH4(aq)/CO2(aq)                         1   -6.1062e-12             0
+Alpha 13C CH4(aq)/CO2(aq)                         1    7.7716e-12             0
+Alpha 14C CH4(aq)/CO2(aq)                         1   -1.9984e-12             0
 Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
 Alpha 13C Calcite/CO2(aq)                    1.0107        10.641        10.641
 Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
@@ -4213,16 +4233,16 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.989      Charge balance
-                                       pe  =  -1.923      Adjusted to redox equilibrium
+                                       pe  =  -1.728      Adjusted to redox equilibrium
                         Activity of water  =   0.998
                  Ionic strength (mol/kgw)  =   7.138e-03
                        Mass of water (kg)  =   9.971e-01
                  Total alkalinity (eq/kg)  =   4.902e-03
                        Total CO2 (mol/kg)  =   5.840e-03
                          Temperature (°C)  =  25.00
-                  Electrical balance (eq)  =   1.844e-13
+                  Electrical balance (eq)  =   5.395e-13
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
-                               Iterations  =  44
+                               Iterations  = 132 (233 overall)
                                   Total H  = 1.110126e+02
                                   Total O  = 5.540996e+01
 
@@ -4234,25 +4254,25 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
    H3O+            1.111e-07   1.027e-07    -6.954    -6.989    -0.034      0.00
    OH-             1.063e-07   9.713e-08    -6.973    -7.013    -0.039     (0)  
    H2O             5.556e+01   9.980e-01     1.745    -0.001     0.000     18.07
-C(-4)         7.443e-20
-   CH4             7.443e-20   7.455e-20   -19.128   -19.128     0.001     (0)  
+C(-4)         2.058e-21
+   CH4             2.058e-21   2.062e-21   -20.687   -20.686     0.001     (0)  
 C(4)          5.840e-03
    HCO3-           4.704e-03   4.303e-03    -2.328    -2.366    -0.039     (0)  
    CO2             9.958e-04   9.975e-04    -3.002    -3.001     0.001     (0)  
    CaHCO3+         9.933e-05   9.112e-05    -4.003    -4.040    -0.037     (0)  
-   HCO2[18O]-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    HCO[18O]O-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
+   HCO2[18O]-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    HC[18O]O2-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    CaCO3           5.461e-06   5.470e-06    -5.263    -5.262     0.001     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CO3-2           2.801e-06   1.962e-06    -5.553    -5.707    -0.155     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaCO2[18O]      3.269e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
+   HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HCO[18O]2-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HC[18O]2O-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
-   HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    CO2[18O]-2      1.677e-08   1.175e-08    -7.776    -7.930    -0.155     (0)  
 Ca            2.451e-03
    Ca+2            2.345e-03   1.659e-03    -2.630    -2.780    -0.150     (0)  
@@ -4260,23 +4280,23 @@ Ca            2.451e-03
    CaCO3           5.461e-06   5.470e-06    -5.263    -5.262     0.001     (0)  
    CaH[13C]O3+     1.105e-06   1.013e-06    -5.957    -5.994    -0.037     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    Ca[13C]O3       6.064e-08   6.074e-08    -7.217    -7.217     0.001     (0)  
    CaCO2[18O]      3.269e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-H(0)          1.049e-13
-   H2              5.244e-14   5.253e-14   -13.280   -13.280     0.001     (0)  
+H(0)          4.277e-14
+   H2              2.138e-14   2.142e-14   -13.670   -13.669     0.001     (0)  
 O(0)          0.000e+00
-   O2              0.000e+00   0.000e+00   -65.823   -65.823     0.001     (0)  
-   O[18O]          0.000e+00   0.000e+00   -68.222   -68.222     0.001     (0)  
-[13C](-4)     8.206e-22
-   [13C]H4         8.206e-22   8.219e-22   -21.086   -21.085     0.001     (0)  
+   O2              0.000e+00   0.000e+00   -65.044   -65.043     0.001     (0)  
+   O[18O]          0.000e+00   0.000e+00   -67.443   -67.442     0.001     (0)  
+[13C](-4)     2.269e-23
+   [13C]H4         2.269e-23   2.273e-23   -22.644   -22.643     0.001     (0)  
 [13C](4)      6.485e-05
    H[13C]O3-       5.231e-05   4.786e-05    -4.281    -4.320    -0.039     (0)  
    [13C]O2         1.098e-05   1.100e-05    -4.959    -4.959     0.001     (0)  
    CaH[13C]O3+     1.105e-06   1.013e-06    -5.957    -5.994    -0.037     (0)  
-   H[13C]O2[18O]-   1.044e-07   9.548e-08    -6.981    -7.020    -0.039     (0)  
    H[13C]O[18O]O-   1.044e-07   9.548e-08    -6.981    -7.020    -0.039     (0)  
+   H[13C]O2[18O]-   1.044e-07   9.548e-08    -6.981    -7.020    -0.039     (0)  
    H[13C][18O]O2-   1.044e-07   9.548e-08    -6.981    -7.020    -0.039     (0)  
    Ca[13C]O3       6.064e-08   6.074e-08    -7.217    -7.217     0.001     (0)  
    [13C]O[18O]     4.565e-08   4.573e-08    -7.341    -7.340     0.001     (0)  
@@ -4285,56 +4305,56 @@ O(0)          0.000e+00
    CaH[13C]O[18O]O+   2.204e-09   2.022e-09    -8.657    -8.694    -0.037     (0)  
    CaH[13C][18O]O2+   2.204e-09   2.022e-09    -8.657    -8.694    -0.037     (0)  
    Ca[13C]O2[18O]   3.630e-10   3.636e-10    -9.440    -9.439     0.001     (0)  
-   H[13C]O[18O]2-   2.082e-10   1.905e-10    -9.681    -9.720    -0.039     (0)  
-   H[13C][18O]2O-   2.082e-10   1.905e-10    -9.681    -9.720    -0.039     (0)  
    H[13C][18O]O[18O]-   2.082e-10   1.905e-10    -9.681    -9.720    -0.039     (0)  
+   H[13C][18O]2O-   2.082e-10   1.905e-10    -9.681    -9.720    -0.039     (0)  
+   H[13C]O[18O]2-   2.082e-10   1.905e-10    -9.681    -9.720    -0.039     (0)  
    [13C]O2[18O]-2   1.862e-10   1.304e-10    -9.730    -9.885    -0.155     (0)  
-[14C](-4)     2.225e-32
-   [14C]H4         2.225e-32   2.228e-32   -31.653   -31.652     0.001     (0)  
+[14C](-4)     6.152e-34
+   [14C]H4         6.152e-34   6.162e-34   -33.211   -33.210     0.001     (0)  
 [14C](4)      1.771e-15
    H[14C]O3-       1.431e-15   1.309e-15   -14.845   -14.883    -0.039     (0)  
    [14C]O2         2.977e-16   2.981e-16   -15.526   -15.526     0.001     (0)  
    CaH[14C]O3+     3.021e-17   2.771e-17   -16.520   -16.557    -0.037     (0)  
-   H[14C]O2[18O]-   2.854e-18   2.611e-18   -17.545   -17.583    -0.039     (0)  
-   H[14C]O[18O]O-   2.854e-18   2.611e-18   -17.545   -17.583    -0.039     (0)  
    H[14C][18O]O2-   2.854e-18   2.611e-18   -17.545   -17.583    -0.039     (0)  
+   H[14C]O[18O]O-   2.854e-18   2.611e-18   -17.545   -17.583    -0.039     (0)  
+   H[14C]O2[18O]-   2.854e-18   2.611e-18   -17.545   -17.583    -0.039     (0)  
    Ca[14C]O3       1.656e-18   1.659e-18   -17.781   -17.780     0.001     (0)  
    [14C]O[18O]     1.238e-18   1.240e-18   -17.907   -17.907     0.001     (0)  
    [14C]O3-2       8.495e-19   5.951e-19   -18.071   -18.225    -0.155     (0)  
    CaH[14C]O2[18O]+   6.027e-20   5.529e-20   -19.220   -19.257    -0.037     (0)  
-   CaH[14C]O[18O]O+   6.027e-20   5.529e-20   -19.220   -19.257    -0.037     (0)  
    CaH[14C][18O]O2+   6.027e-20   5.529e-20   -19.220   -19.257    -0.037     (0)  
+   CaH[14C]O[18O]O+   6.027e-20   5.529e-20   -19.220   -19.257    -0.037     (0)  
    Ca[14C]O2[18O]   9.912e-21   9.928e-21   -20.004   -20.003     0.001     (0)  
-   H[14C]O[18O]2-   5.695e-21   5.210e-21   -20.245   -20.283    -0.039     (0)  
    H[14C][18O]2O-   5.695e-21   5.210e-21   -20.245   -20.283    -0.039     (0)  
    H[14C][18O]O[18O]-   5.695e-21   5.210e-21   -20.245   -20.283    -0.039     (0)  
+   H[14C]O[18O]2-   5.695e-21   5.210e-21   -20.245   -20.283    -0.039     (0)  
    [14C]O2[18O]-2   5.085e-21   3.562e-21   -20.294   -20.448    -0.155     (0)  
 [18O](-2)     1.109e-01
    H2[18O]         1.108e-01   1.991e-03    -0.955    -2.701    -1.746     (0)  
    HCO2[18O]-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    HC[18O]O2-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
+   HCO[18O]O-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
 [18O](0)      0.000e+00
-   O[18O]          0.000e+00   0.000e+00   -68.222   -68.222     0.001     (0)  
-   [18O]2          0.000e+00   0.000e+00   -71.223   -71.223     0.001     (0)  
+   O[18O]          0.000e+00   0.000e+00   -67.443   -67.442     0.001     (0)  
+   [18O]2          0.000e+00   0.000e+00   -70.444   -70.443     0.001     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
   [13C][18O]2(g)   -8.86    -10.36   -1.50  [13C][18O]2
-  [13C]H4(g)      -18.23    -21.09   -2.86  [13C]H4
+  [13C]H4(g)      -19.78    -22.64   -2.86  [13C]H4
   [13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
   [13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
   [14C][18O]2(g)  -19.42    -20.93   -1.50  [14C][18O]2
-  [14C]H4(g)      -28.79    -31.65   -2.86  [14C]H4
+  [14C]H4(g)      -30.35    -33.21   -2.86  [14C]H4
   [14C]O2(g)      -14.06    -15.53   -1.47  [14C]O2
   [14C]O[18O](g)  -16.44    -18.23   -1.79  [14C]O[18O]
-  [18O]2(g)       -68.93    -71.22   -2.29  [18O]2
+  [18O]2(g)       -68.15    -70.44   -2.29  [18O]2
   C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
   Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
   Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
@@ -4348,14 +4368,14 @@ O(0)          0.000e+00
   CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
   CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
   Calcite          -0.01     -8.49   -8.48  CaCO3
-  CH4(g)          -16.27    -19.13   -2.86  CH4
+  CH4(g)          -17.83    -20.69   -2.86  CH4
   CO2(g)           -1.53     -3.00   -1.47  CO2
   CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-  H2(g)           -10.13    -13.28   -3.15  H2
+  H2(g)           -10.52    -13.67   -3.15  H2
   H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
   H2O(g)           -1.51     -0.00    1.51  H2O
-  O2(g)           -62.93    -65.82   -2.89  O2
-  O[18O](g)       -65.63    -68.52   -2.89  O[18O]
+  O2(g)           -62.15    -65.04   -2.89  O2
+  O[18O](g)       -64.85    -67.74   -2.89  O[18O]
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -4446,6 +4466,7 @@ Calcite                                     5.00e-04
      R(18O) H2O(l)       	 1.99518e-03	        -4.9955  permil    
      R(18O) OH-          	 1.92122e-03	        -41.883  permil    
      R(18O) H3O+         	 2.04132e-03	         18.012  permil    
+     R(18O) O2(aq)       	 1.99518e-03	        -4.9955  permil    
      R(13C) CO2(aq)      	 1.10294e-02	        -13.486  permil    
      R(14C) CO2(aq)      	 2.75358e-13	         23.417  pmc       
      R(18O) CO2(aq)      	 2.07915e-03	         36.878  permil    
@@ -4455,8 +4476,6 @@ Calcite                                     5.00e-04
      R(18O) CO3-2        	 1.99518e-03	        -4.9955  permil    
      R(13C) CO3-2        	 1.11094e-02	        -6.3315  permil    
      R(14C) CO3-2        	 2.79366e-13	         23.758  pmc       
-     R(13C) CH4(aq)      	 1.10294e-02	        -13.486  permil    
-     R(14C) CH4(aq)      	 2.75358e-13	         23.417  pmc       
      R(18O) Calcite      	 2.05262e-03	         23.651  permil    
      R(13C) Calcite      	 1.11474e-02	        -2.9325  permil    
      R(14C) Calcite      	 2.81281e-13	         23.921  pmc       
@@ -4469,15 +4488,14 @@ Calcite                                     5.00e-04
 
 Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
 Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
+Alpha 18O O2(aq)/H2O(l)                           1   -2.2684e-09             0
 Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1   -3.4417e-12             0
+Alpha 18O HCO3-/H2O(l)                            1   -1.7764e-12             0
 Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
 Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1   -1.6652e-09             0
+Alpha 18O CO3-2/H2O(l)                            1   -1.8585e-09             0
 Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
 Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
-Alpha 13C CH4(aq)/CO2(aq)                         1   -3.3307e-13             0
-Alpha 14C CH4(aq)/CO2(aq)                         1    4.2188e-12             0
 Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
 Alpha 13C Calcite/CO2(aq)                    1.0107        10.641        10.641
 Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
@@ -4495,16 +4513,16 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.989      Charge balance
-                                       pe  =  -1.837      Adjusted to redox equilibrium
+                                       pe  =  10.737      Adjusted to redox equilibrium
                         Activity of water  =   0.998
                  Ionic strength (mol/kgw)  =   7.138e-03
                        Mass of water (kg)  =   9.971e-01
                  Total alkalinity (eq/kg)  =   4.902e-03
                        Total CO2 (mol/kg)  =   5.840e-03
                          Temperature (°C)  =  25.00
-                  Electrical balance (eq)  =   1.844e-13
+                  Electrical balance (eq)  =   5.395e-13
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
-                               Iterations  =  90 (191 overall)
+                               Iterations  = 134 (235 overall)
                                   Total H  = 1.110126e+02
                                   Total O  = 5.540996e+01
 
@@ -4516,15 +4534,15 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
    H3O+            1.111e-07   1.027e-07    -6.954    -6.989    -0.034      0.00
    OH-             1.063e-07   9.713e-08    -6.973    -7.013    -0.039     (0)  
    H2O             5.556e+01   9.980e-01     1.745    -0.001     0.000     18.07
-C(-4)         1.531e-20
-   CH4             1.531e-20   1.533e-20   -19.815   -19.814     0.001     (0)  
+C(-4)         0.000e+00
+   CH4             0.000e+00   0.000e+00  -120.404  -120.403     0.001     (0)  
 C(4)          5.840e-03
    HCO3-           4.704e-03   4.303e-03    -2.328    -2.366    -0.039     (0)  
    CO2             9.958e-04   9.975e-04    -3.002    -3.001     0.001     (0)  
    CaHCO3+         9.933e-05   9.112e-05    -4.003    -4.040    -0.037     (0)  
    HCO2[18O]-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    HC[18O]O2-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
+   HCO[18O]O-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    CaCO3           5.461e-06   5.470e-06    -5.263    -5.262     0.001     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CO3-2           2.801e-06   1.962e-06    -5.553    -5.707    -0.155     (0)  
@@ -4532,9 +4550,9 @@ C(4)          5.840e-03
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaCO2[18O]      3.269e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
+   HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HCO[18O]2-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HC[18O]2O-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
-   HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    CO2[18O]-2      1.677e-08   1.175e-08    -7.776    -7.930    -0.155     (0)  
 Ca            2.451e-03
    Ca+2            2.345e-03   1.659e-03    -2.630    -2.780    -0.150     (0)  
@@ -4542,81 +4560,81 @@ Ca            2.451e-03
    CaCO3           5.461e-06   5.470e-06    -5.263    -5.262     0.001     (0)  
    CaH[13C]O3+     1.105e-06   1.014e-06    -5.957    -5.994    -0.037     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    Ca[13C]O3       6.067e-08   6.077e-08    -7.217    -7.216     0.001     (0)  
    CaCO2[18O]      3.269e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-H(0)          7.063e-14
-   H2              3.531e-14   3.537e-14   -13.452   -13.451     0.001     (0)  
-O(0)          0.000e+00
-   O2              0.000e+00   0.000e+00   -65.480   -65.479     0.001     (0)  
-   O[18O]          0.000e+00   0.000e+00   -67.879   -67.878     0.001     (0)  
-[13C](-4)     1.688e-22
-   [13C]H4         1.688e-22   1.691e-22   -21.773   -21.772     0.001     (0)  
+H(0)          5.032e-39
+   H2              2.516e-39   2.520e-39   -38.599   -38.599     0.001     (0)  
+O(0)          1.311e-15
+   O2              6.527e-16   6.537e-16   -15.185   -15.185     0.001     (0)  
+   O[18O]          2.604e-18   2.609e-18   -17.584   -17.584     0.001     (0)  
+[13C](-4)     0.000e+00
+   [13C]H4         0.000e+00   0.000e+00  -122.362  -122.361     0.001     (0)  
 [13C](4)      6.488e-05
    H[13C]O3-       5.233e-05   4.788e-05    -4.281    -4.320    -0.039     (0)  
    [13C]O2         1.098e-05   1.100e-05    -4.959    -4.959     0.001     (0)  
    CaH[13C]O3+     1.105e-06   1.014e-06    -5.957    -5.994    -0.037     (0)  
    H[13C]O2[18O]-   1.044e-07   9.552e-08    -6.981    -7.020    -0.039     (0)  
-   H[13C]O[18O]O-   1.044e-07   9.552e-08    -6.981    -7.020    -0.039     (0)  
    H[13C][18O]O2-   1.044e-07   9.552e-08    -6.981    -7.020    -0.039     (0)  
+   H[13C]O[18O]O-   1.044e-07   9.552e-08    -6.981    -7.020    -0.039     (0)  
    Ca[13C]O3       6.067e-08   6.077e-08    -7.217    -7.216     0.001     (0)  
    [13C]O[18O]     4.567e-08   4.575e-08    -7.340    -7.340     0.001     (0)  
    [13C]O3-2       3.112e-08   2.180e-08    -7.507    -7.662    -0.155     (0)  
-   CaH[13C]O2[18O]+   2.205e-09   2.022e-09    -8.657    -8.694    -0.037     (0)  
    CaH[13C]O[18O]O+   2.205e-09   2.022e-09    -8.657    -8.694    -0.037     (0)  
    CaH[13C][18O]O2+   2.205e-09   2.022e-09    -8.657    -8.694    -0.037     (0)  
+   CaH[13C]O2[18O]+   2.205e-09   2.022e-09    -8.657    -8.694    -0.037     (0)  
    Ca[13C]O2[18O]   3.631e-10   3.637e-10    -9.440    -9.439     0.001     (0)  
-   H[13C]O[18O]2-   2.083e-10   1.906e-10    -9.681    -9.720    -0.039     (0)  
-   H[13C][18O]2O-   2.083e-10   1.906e-10    -9.681    -9.720    -0.039     (0)  
    H[13C][18O]O[18O]-   2.083e-10   1.906e-10    -9.681    -9.720    -0.039     (0)  
+   H[13C][18O]2O-   2.083e-10   1.906e-10    -9.681    -9.720    -0.039     (0)  
+   H[13C]O[18O]2-   2.083e-10   1.906e-10    -9.681    -9.720    -0.039     (0)  
    [13C]O2[18O]-2   1.863e-10   1.305e-10    -9.730    -9.884    -0.155     (0)  
-[14C](-4)     4.215e-33
-   [14C]H4         4.215e-33   4.222e-33   -32.375   -32.374     0.001     (0)  
+[14C](-4)     0.000e+00
+   [14C]H4         0.000e+00   0.000e+00  -132.964  -132.963     0.001     (0)  
 [14C](4)      1.631e-15
    H[14C]O3-       1.318e-15   1.206e-15   -14.880   -14.919    -0.039     (0)  
    [14C]O2         2.742e-16   2.747e-16   -15.562   -15.561     0.001     (0)  
    CaH[14C]O3+     2.783e-17   2.553e-17   -16.556   -16.593    -0.037     (0)  
-   H[14C]O2[18O]-   2.629e-18   2.405e-18   -17.580   -17.619    -0.039     (0)  
-   H[14C]O[18O]O-   2.629e-18   2.405e-18   -17.580   -17.619    -0.039     (0)  
    H[14C][18O]O2-   2.629e-18   2.405e-18   -17.580   -17.619    -0.039     (0)  
+   H[14C]O[18O]O-   2.629e-18   2.405e-18   -17.580   -17.619    -0.039     (0)  
+   H[14C]O2[18O]-   2.629e-18   2.405e-18   -17.580   -17.619    -0.039     (0)  
    Ca[14C]O3       1.526e-18   1.528e-18   -17.817   -17.816     0.001     (0)  
    [14C]O[18O]     1.140e-18   1.142e-18   -17.943   -17.942     0.001     (0)  
    [14C]O3-2       7.826e-19   5.482e-19   -18.106   -18.261    -0.155     (0)  
    CaH[14C]O2[18O]+   5.552e-20   5.093e-20   -19.256   -19.293    -0.037     (0)  
-   CaH[14C]O[18O]O+   5.552e-20   5.093e-20   -19.256   -19.293    -0.037     (0)  
    CaH[14C][18O]O2+   5.552e-20   5.093e-20   -19.256   -19.293    -0.037     (0)  
+   CaH[14C]O[18O]O+   5.552e-20   5.093e-20   -19.256   -19.293    -0.037     (0)  
    Ca[14C]O2[18O]   9.131e-21   9.146e-21   -20.039   -20.039     0.001     (0)  
+   H[14C][18O]O[18O]-   5.246e-21   4.799e-21   -20.280   -20.319    -0.039     (0)  
    H[14C]O[18O]2-   5.246e-21   4.799e-21   -20.280   -20.319    -0.039     (0)  
    H[14C][18O]2O-   5.246e-21   4.799e-21   -20.280   -20.319    -0.039     (0)  
-   H[14C][18O]O[18O]-   5.246e-21   4.799e-21   -20.280   -20.319    -0.039     (0)  
    [14C]O2[18O]-2   4.684e-21   3.282e-21   -20.329   -20.484    -0.155     (0)  
 [18O](-2)     1.109e-01
    H2[18O]         1.108e-01   1.991e-03    -0.955    -2.701    -1.746     (0)  
    HCO2[18O]-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    HC[18O]O2-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
+   HCO[18O]O-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-[18O](0)      0.000e+00
-   O[18O]          0.000e+00   0.000e+00   -67.879   -67.878     0.001     (0)  
-   [18O]2          0.000e+00   0.000e+00   -70.880   -70.879     0.001     (0)  
+[18O](0)      2.610e-18
+   O[18O]          2.604e-18   2.609e-18   -17.584   -17.584     0.001     (0)  
+   [18O]2          2.598e-21   2.602e-21   -20.585   -20.585     0.001     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
   [13C][18O]2(g)   -8.86    -10.36   -1.50  [13C][18O]2
-  [13C]H4(g)      -18.91    -21.77   -2.86  [13C]H4
+  [13C]H4(g)     -119.50   -122.36   -2.86  [13C]H4
   [13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
   [13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
   [14C][18O]2(g)  -19.46    -20.96   -1.50  [14C][18O]2
-  [14C]H4(g)      -29.51    -32.37   -2.86  [14C]H4
+  [14C]H4(g)     -130.10   -132.96   -2.86  [14C]H4
   [14C]O2(g)      -14.09    -15.56   -1.47  [14C]O2
   [14C]O[18O](g)  -16.47    -18.26   -1.79  [14C]O[18O]
-  [18O]2(g)       -68.59    -70.88   -2.29  [18O]2
+  [18O]2(g)       -18.29    -20.58   -2.29  [18O]2
   C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
   Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
   Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
@@ -4630,14 +4648,14 @@ O(0)          0.000e+00
   CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
   CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
   Calcite          -0.01     -8.49   -8.48  CaCO3
-  CH4(g)          -16.95    -19.81   -2.86  CH4
+  CH4(g)         -117.54   -120.40   -2.86  CH4
   CO2(g)           -1.53     -3.00   -1.47  CO2
   CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-  H2(g)           -10.30    -13.45   -3.15  H2
+  H2(g)           -35.45    -38.60   -3.15  H2
   H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
   H2O(g)           -1.51     -0.00    1.51  H2O
-  O2(g)           -62.59    -65.48   -2.89  O2
-  O[18O](g)       -65.29    -68.18   -2.89  O[18O]
+  O2(g)           -12.29    -15.18   -2.89  O2
+  O[18O](g)       -14.99    -17.88   -2.89  O[18O]
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -4661,6 +4679,12 @@ Beginning of batch-reaction calculations.
 
 Reaction step 1.
 
+WARNING: Maximum iterations exceeded, 100
+
+WARNING: Numerical method failed with this set of convergence parameters.
+
+WARNING: Trying reduced tolerance 1e-16 ...
+
 Using solution 1.	Solution after simulation 23.
 Using solid solution assemblage 1.	With [14C]
 Using reaction 1.	
@@ -4746,14 +4770,14 @@ Calcite                                     5.00e-04
 Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
 Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
 Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1   -7.9936e-12             0
+Alpha 18O HCO3-/H2O(l)                            1   -4.3299e-12             0
 Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
 Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1   -1.6596e-09             0
+Alpha 18O CO3-2/H2O(l)                            1   -1.5774e-09             0
 Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
 Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
-Alpha 13C CH4(aq)/CO2(aq)                         1    1.1102e-12             0
-Alpha 14C CH4(aq)/CO2(aq)                         1   -2.7756e-12             0
+Alpha 13C CH4(aq)/CO2(aq)                         1    1.1324e-11             0
+Alpha 14C CH4(aq)/CO2(aq)                         1    1.3767e-11             0
 Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
 Alpha 13C Calcite/CO2(aq)                    1.0107        10.641        10.641
 Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
@@ -4771,16 +4795,16 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.989      Charge balance
-                                       pe  =  -1.891      Adjusted to redox equilibrium
+                                       pe  =  -1.621      Adjusted to redox equilibrium
                         Activity of water  =   0.998
                  Ionic strength (mol/kgw)  =   7.138e-03
                        Mass of water (kg)  =   9.971e-01
                  Total alkalinity (eq/kg)  =   4.902e-03
                        Total CO2 (mol/kg)  =   5.840e-03
                          Temperature (°C)  =  25.00
-                  Electrical balance (eq)  =   1.843e-13
+                  Electrical balance (eq)  =   5.395e-13
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
-                               Iterations  =  94
+                               Iterations  =  92 (193 overall)
                                   Total H  = 1.110126e+02
                                   Total O  = 5.540996e+01
 
@@ -4792,25 +4816,25 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
    H3O+            1.111e-07   1.027e-07    -6.954    -6.989    -0.034      0.00
    OH-             1.063e-07   9.713e-08    -6.973    -7.013    -0.039     (0)  
    H2O             5.556e+01   9.980e-01     1.745    -0.001     0.000     18.07
-C(-4)         4.135e-20
-   CH4             4.135e-20   4.142e-20   -19.384   -19.383     0.001     (0)  
+C(-4)         2.835e-22
+   CH4             2.835e-22   2.840e-22   -21.547   -21.547     0.001     (0)  
 C(4)          5.840e-03
    HCO3-           4.704e-03   4.303e-03    -2.328    -2.366    -0.039     (0)  
    CO2             9.958e-04   9.975e-04    -3.002    -3.001     0.001     (0)  
    CaHCO3+         9.933e-05   9.111e-05    -4.003    -4.040    -0.037     (0)  
-   HCO2[18O]-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    HC[18O]O2-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
+   HCO[18O]O-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
+   HCO2[18O]-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    CaCO3           5.461e-06   5.470e-06    -5.263    -5.262     0.001     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CO3-2           2.801e-06   1.962e-06    -5.553    -5.707    -0.155     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaCO2[18O]      3.269e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
+   HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HCO[18O]2-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HC[18O]2O-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
-   HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    CO2[18O]-2      1.677e-08   1.175e-08    -7.776    -7.930    -0.155     (0)  
 Ca            2.451e-03
    Ca+2            2.345e-03   1.659e-03    -2.630    -2.780    -0.150     (0)  
@@ -4818,50 +4842,50 @@ Ca            2.451e-03
    CaCO3           5.461e-06   5.470e-06    -5.263    -5.262     0.001     (0)  
    CaH[13C]O3+     1.105e-06   1.014e-06    -5.956    -5.994    -0.037     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    Ca[13C]O3       6.069e-08   6.079e-08    -7.217    -7.216     0.001     (0)  
    CaCO2[18O]      3.269e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-H(0)          9.055e-14
-   H2              4.527e-14   4.535e-14   -13.344   -13.343     0.001     (0)  
+H(0)          2.606e-14
+   H2              1.303e-14   1.305e-14   -13.885   -13.884     0.001     (0)  
 O(0)          0.000e+00
-   O2              0.000e+00   0.000e+00   -65.696   -65.695     0.001     (0)  
-   O[18O]          0.000e+00   0.000e+00   -68.095   -68.094     0.001     (0)  
-[13C](-4)     4.563e-22
-   [13C]H4         4.563e-22   4.570e-22   -21.341   -21.340     0.001     (0)  
+   O2              0.000e+00   0.000e+00   -64.614   -64.613     0.001     (0)  
+   O[18O]          0.000e+00   0.000e+00   -67.013   -67.012     0.001     (0)  
+[13C](-4)     3.128e-24
+   [13C]H4         3.128e-24   3.133e-24   -23.505   -23.504     0.001     (0)  
 [13C](4)      6.490e-05
    H[13C]O3-       5.235e-05   4.789e-05    -4.281    -4.320    -0.039     (0)  
    [13C]O2         1.099e-05   1.101e-05    -4.959    -4.958     0.001     (0)  
    CaH[13C]O3+     1.105e-06   1.014e-06    -5.956    -5.994    -0.037     (0)  
-   H[13C]O2[18O]-   1.044e-07   9.556e-08    -6.981    -7.020    -0.039     (0)  
-   H[13C]O[18O]O-   1.044e-07   9.556e-08    -6.981    -7.020    -0.039     (0)  
    H[13C][18O]O2-   1.044e-07   9.556e-08    -6.981    -7.020    -0.039     (0)  
+   H[13C]O[18O]O-   1.044e-07   9.556e-08    -6.981    -7.020    -0.039     (0)  
+   H[13C]O2[18O]-   1.044e-07   9.556e-08    -6.981    -7.020    -0.039     (0)  
    Ca[13C]O3       6.069e-08   6.079e-08    -7.217    -7.216     0.001     (0)  
    [13C]O[18O]     4.569e-08   4.577e-08    -7.340    -7.339     0.001     (0)  
    [13C]O3-2       3.113e-08   2.181e-08    -7.507    -7.661    -0.155     (0)  
+   CaH[13C][18O]O2+   2.206e-09   2.023e-09    -8.656    -8.694    -0.037     (0)  
    CaH[13C]O2[18O]+   2.206e-09   2.023e-09    -8.656    -8.694    -0.037     (0)  
    CaH[13C]O[18O]O+   2.206e-09   2.023e-09    -8.656    -8.694    -0.037     (0)  
-   CaH[13C][18O]O2+   2.206e-09   2.023e-09    -8.656    -8.694    -0.037     (0)  
    Ca[13C]O2[18O]   3.633e-10   3.639e-10    -9.440    -9.439     0.001     (0)  
-   H[13C]O[18O]2-   2.084e-10   1.907e-10    -9.681    -9.720    -0.039     (0)  
-   H[13C][18O]2O-   2.084e-10   1.907e-10    -9.681    -9.720    -0.039     (0)  
    H[13C][18O]O[18O]-   2.084e-10   1.907e-10    -9.681    -9.720    -0.039     (0)  
+   H[13C][18O]2O-   2.084e-10   1.907e-10    -9.681    -9.720    -0.039     (0)  
+   H[13C]O[18O]2-   2.084e-10   1.907e-10    -9.681    -9.720    -0.039     (0)  
    [13C]O2[18O]-2   1.863e-10   1.305e-10    -9.730    -9.884    -0.155     (0)  
-[14C](-4)     1.049e-32
-   [14C]H4         1.049e-32   1.051e-32   -31.979   -31.979     0.001     (0)  
+[14C](-4)     7.191e-35
+   [14C]H4         7.191e-35   7.203e-35   -34.143   -34.142     0.001     (0)  
 [14C](4)      1.503e-15
    H[14C]O3-       1.214e-15   1.111e-15   -14.916   -14.954    -0.039     (0)  
    [14C]O2         2.526e-16   2.530e-16   -15.598   -15.597     0.001     (0)  
    CaH[14C]O3+     2.564e-17   2.352e-17   -16.591   -16.629    -0.037     (0)  
-   H[14C]O2[18O]-   2.422e-18   2.216e-18   -17.616   -17.654    -0.039     (0)  
-   H[14C]O[18O]O-   2.422e-18   2.216e-18   -17.616   -17.654    -0.039     (0)  
    H[14C][18O]O2-   2.422e-18   2.216e-18   -17.616   -17.654    -0.039     (0)  
+   H[14C]O[18O]O-   2.422e-18   2.216e-18   -17.616   -17.654    -0.039     (0)  
+   H[14C]O2[18O]-   2.422e-18   2.216e-18   -17.616   -17.654    -0.039     (0)  
    Ca[14C]O3       1.405e-18   1.408e-18   -17.852   -17.851     0.001     (0)  
    [14C]O[18O]     1.050e-18   1.052e-18   -17.979   -17.978     0.001     (0)  
    [14C]O3-2       7.209e-19   5.051e-19   -18.142   -18.297    -0.155     (0)  
    CaH[14C]O2[18O]+   5.115e-20   4.692e-20   -19.291   -19.329    -0.037     (0)  
-   CaH[14C]O[18O]O+   5.115e-20   4.692e-20   -19.291   -19.329    -0.037     (0)  
    CaH[14C][18O]O2+   5.115e-20   4.692e-20   -19.291   -19.329    -0.037     (0)  
+   CaH[14C]O[18O]O+   5.115e-20   4.692e-20   -19.291   -19.329    -0.037     (0)  
    Ca[14C]O2[18O]   8.412e-21   8.426e-21   -20.075   -20.074     0.001     (0)  
    H[14C]O[18O]2-   4.833e-21   4.421e-21   -20.316   -20.354    -0.039     (0)  
    H[14C][18O]2O-   4.833e-21   4.421e-21   -20.316   -20.354    -0.039     (0)  
@@ -4870,29 +4894,29 @@ O(0)          0.000e+00
 [18O](-2)     1.109e-01
    H2[18O]         1.108e-01   1.991e-03    -0.955    -2.701    -1.746     (0)  
    HCO2[18O]-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    HC[18O]O2-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
+   HCO[18O]O-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
 [18O](0)      0.000e+00
-   O[18O]          0.000e+00   0.000e+00   -68.095   -68.094     0.001     (0)  
-   [18O]2          0.000e+00   0.000e+00   -71.096   -71.095     0.001     (0)  
+   O[18O]          0.000e+00   0.000e+00   -67.013   -67.012     0.001     (0)  
+   [18O]2          0.000e+00   0.000e+00   -70.014   -70.013     0.001     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
   [13C][18O]2(g)   -8.86    -10.36   -1.50  [13C][18O]2
-  [13C]H4(g)      -18.48    -21.34   -2.86  [13C]H4
+  [13C]H4(g)      -20.64    -23.50   -2.86  [13C]H4
   [13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
   [13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
   [14C][18O]2(g)  -19.49    -21.00   -1.50  [14C][18O]2
-  [14C]H4(g)      -29.12    -31.98   -2.86  [14C]H4
+  [14C]H4(g)      -31.28    -34.14   -2.86  [14C]H4
   [14C]O2(g)      -14.13    -15.60   -1.47  [14C]O2
   [14C]O[18O](g)  -16.51    -18.30   -1.79  [14C]O[18O]
-  [18O]2(g)       -68.80    -71.09   -2.29  [18O]2
+  [18O]2(g)       -67.72    -70.01   -2.29  [18O]2
   C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
   Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
   Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
@@ -4906,14 +4930,14 @@ O(0)          0.000e+00
   CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
   CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
   Calcite          -0.01     -8.49   -8.48  CaCO3
-  CH4(g)          -16.52    -19.38   -2.86  CH4
+  CH4(g)          -18.69    -21.55   -2.86  CH4
   CO2(g)           -1.53     -3.00   -1.47  CO2
   CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-  H2(g)           -10.19    -13.34   -3.15  H2
+  H2(g)           -10.73    -13.88   -3.15  H2
   H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
   H2O(g)           -1.51     -0.00    1.51  H2O
-  O2(g)           -62.80    -65.69   -2.89  O2
-  O[18O](g)       -65.50    -68.39   -2.89  O[18O]
+  O2(g)           -61.72    -64.61   -2.89  O2
+  O[18O](g)       -64.42    -67.31   -2.89  O[18O]
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -4937,12 +4961,6 @@ Beginning of batch-reaction calculations.
 
 Reaction step 1.
 
-WARNING: Maximum iterations exceeded, 100
-
-WARNING: Numerical method failed with this set of convergence parameters.
-
-WARNING: Trying reduced tolerance 1e-16 ...
-
 Using solution 1.	Solution after simulation 24.
 Using solid solution assemblage 1.	With [14C]
 Using reaction 1.	
@@ -5028,14 +5046,14 @@ Calcite                                     5.00e-04
 Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
 Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
 Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1   -2.9976e-12             0
+Alpha 18O HCO3-/H2O(l)                            1    -4.996e-12             0
 Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
 Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1   -1.7513e-09             0
+Alpha 18O CO3-2/H2O(l)                            1    -1.535e-09             0
 Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
 Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
-Alpha 13C CH4(aq)/CO2(aq)                         1   -7.7716e-13             0
-Alpha 14C CH4(aq)/CO2(aq)                         1    7.3275e-12             0
+Alpha 13C CH4(aq)/CO2(aq)                         1             0             0
+Alpha 14C CH4(aq)/CO2(aq)                         1    2.2204e-12             0
 Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
 Alpha 13C Calcite/CO2(aq)                    1.0107        10.641        10.641
 Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
@@ -5053,16 +5071,16 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.989      Charge balance
-                                       pe  =  -1.767      Adjusted to redox equilibrium
+                                       pe  =  -1.735      Adjusted to redox equilibrium
                         Activity of water  =   0.998
                  Ionic strength (mol/kgw)  =   7.138e-03
                        Mass of water (kg)  =   9.971e-01
                  Total alkalinity (eq/kg)  =   4.902e-03
                        Total CO2 (mol/kg)  =   5.840e-03
                          Temperature (°C)  =  25.00
-                  Electrical balance (eq)  =   1.843e-13
+                  Electrical balance (eq)  =   5.395e-13
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
-                               Iterations  =  98 (199 overall)
+                               Iterations  =  77
                                   Total H  = 1.110126e+02
                                   Total O  = 5.540996e+01
 
@@ -5074,14 +5092,14 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
    H3O+            1.111e-07   1.027e-07    -6.954    -6.989    -0.034      0.00
    OH-             1.063e-07   9.713e-08    -6.973    -7.013    -0.039     (0)  
    H2O             5.556e+01   9.980e-01     1.745    -0.001     0.000     18.07
-C(-4)         4.221e-21
-   CH4             4.221e-21   4.228e-21   -20.375   -20.374     0.001     (0)  
+C(-4)         2.331e-21
+   CH4             2.331e-21   2.334e-21   -20.633   -20.632     0.001     (0)  
 C(4)          5.840e-03
    HCO3-           4.704e-03   4.303e-03    -2.328    -2.366    -0.039     (0)  
    CO2             9.958e-04   9.975e-04    -3.002    -3.001     0.001     (0)  
    CaHCO3+         9.933e-05   9.111e-05    -4.003    -4.040    -0.037     (0)  
-   HCO2[18O]-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    HCO[18O]O-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
+   HCO2[18O]-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    HC[18O]O2-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    CaCO3           5.461e-06   5.470e-06    -5.263    -5.262     0.001     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
@@ -5090,9 +5108,9 @@ C(4)          5.840e-03
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaCO2[18O]      3.269e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
+   HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HCO[18O]2-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HC[18O]2O-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
-   HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    CO2[18O]-2      1.677e-08   1.175e-08    -7.776    -7.930    -0.155     (0)  
 Ca            2.451e-03
    Ca+2            2.345e-03   1.659e-03    -2.630    -2.780    -0.150     (0)  
@@ -5100,23 +5118,23 @@ Ca            2.451e-03
    CaCO3           5.461e-06   5.470e-06    -5.263    -5.262     0.001     (0)  
    CaH[13C]O3+     1.106e-06   1.014e-06    -5.956    -5.994    -0.037     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    Ca[13C]O3       6.071e-08   6.081e-08    -7.217    -7.216     0.001     (0)  
    CaCO2[18O]      3.269e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-H(0)          5.118e-14
-   H2              2.559e-14   2.563e-14   -13.592   -13.591     0.001     (0)  
+H(0)          4.412e-14
+   H2              2.206e-14   2.210e-14   -13.656   -13.656     0.001     (0)  
 O(0)          0.000e+00
-   O2              0.000e+00   0.000e+00   -65.200   -65.199     0.001     (0)  
-   O[18O]          0.000e+00   0.000e+00   -67.599   -67.598     0.001     (0)  
-[13C](-4)     4.659e-23
-   [13C]H4         4.659e-23   4.667e-23   -22.332   -22.331     0.001     (0)  
+   O2              0.000e+00   0.000e+00   -65.071   -65.070     0.001     (0)  
+   O[18O]          0.000e+00   0.000e+00   -67.470   -67.469     0.001     (0)  
+[13C](-4)     2.572e-23
+   [13C]H4         2.572e-23   2.577e-23   -22.590   -22.589     0.001     (0)  
 [13C](4)      6.493e-05
    H[13C]O3-       5.237e-05   4.791e-05    -4.281    -4.320    -0.039     (0)  
    [13C]O2         1.099e-05   1.101e-05    -4.959    -4.958     0.001     (0)  
    CaH[13C]O3+     1.106e-06   1.014e-06    -5.956    -5.994    -0.037     (0)  
-   H[13C]O2[18O]-   1.045e-07   9.559e-08    -6.981    -7.020    -0.039     (0)  
    H[13C]O[18O]O-   1.045e-07   9.559e-08    -6.981    -7.020    -0.039     (0)  
+   H[13C]O2[18O]-   1.045e-07   9.559e-08    -6.981    -7.020    -0.039     (0)  
    H[13C][18O]O2-   1.045e-07   9.559e-08    -6.981    -7.020    -0.039     (0)  
    Ca[13C]O3       6.071e-08   6.081e-08    -7.217    -7.216     0.001     (0)  
    [13C]O[18O]     4.571e-08   4.578e-08    -7.340    -7.339     0.001     (0)  
@@ -5125,56 +5143,56 @@ O(0)          0.000e+00
    CaH[13C]O[18O]O+   2.206e-09   2.024e-09    -8.656    -8.694    -0.037     (0)  
    CaH[13C][18O]O2+   2.206e-09   2.024e-09    -8.656    -8.694    -0.037     (0)  
    Ca[13C]O2[18O]   3.634e-10   3.640e-10    -9.440    -9.439     0.001     (0)  
-   H[13C]O[18O]2-   2.085e-10   1.907e-10    -9.681    -9.720    -0.039     (0)  
-   H[13C][18O]2O-   2.085e-10   1.907e-10    -9.681    -9.720    -0.039     (0)  
    H[13C][18O]O[18O]-   2.085e-10   1.907e-10    -9.681    -9.720    -0.039     (0)  
+   H[13C][18O]2O-   2.085e-10   1.907e-10    -9.681    -9.720    -0.039     (0)  
+   H[13C]O[18O]2-   2.085e-10   1.907e-10    -9.681    -9.720    -0.039     (0)  
    [13C]O2[18O]-2   1.864e-10   1.306e-10    -9.730    -9.884    -0.155     (0)  
-[14C](-4)     9.864e-34
-   [14C]H4         9.864e-34   9.880e-34   -33.006   -33.005     0.001     (0)  
+[14C](-4)     5.446e-34
+   [14C]H4         5.446e-34   5.455e-34   -33.264   -33.263     0.001     (0)  
 [14C](4)      1.385e-15
    H[14C]O3-       1.118e-15   1.023e-15   -14.951   -14.990    -0.039     (0)  
    [14C]O2         2.327e-16   2.331e-16   -15.633   -15.632     0.001     (0)  
    CaH[14C]O3+     2.362e-17   2.166e-17   -16.627   -16.664    -0.037     (0)  
-   H[14C]O2[18O]-   2.231e-18   2.041e-18   -17.651   -17.690    -0.039     (0)  
-   H[14C]O[18O]O-   2.231e-18   2.041e-18   -17.651   -17.690    -0.039     (0)  
    H[14C][18O]O2-   2.231e-18   2.041e-18   -17.651   -17.690    -0.039     (0)  
+   H[14C]O[18O]O-   2.231e-18   2.041e-18   -17.651   -17.690    -0.039     (0)  
+   H[14C]O2[18O]-   2.231e-18   2.041e-18   -17.651   -17.690    -0.039     (0)  
    Ca[14C]O3       1.295e-18   1.297e-18   -17.888   -17.887     0.001     (0)  
    [14C]O[18O]     9.677e-19   9.693e-19   -18.014   -18.014     0.001     (0)  
    [14C]O3-2       6.641e-19   4.653e-19   -18.178   -18.332    -0.155     (0)  
    CaH[14C]O2[18O]+   4.712e-20   4.322e-20   -19.327   -19.364    -0.037     (0)  
-   CaH[14C]O[18O]O+   4.712e-20   4.322e-20   -19.327   -19.364    -0.037     (0)  
    CaH[14C][18O]O2+   4.712e-20   4.322e-20   -19.327   -19.364    -0.037     (0)  
+   CaH[14C]O[18O]O+   4.712e-20   4.322e-20   -19.327   -19.364    -0.037     (0)  
    Ca[14C]O2[18O]   7.749e-21   7.762e-21   -20.111   -20.110     0.001     (0)  
-   H[14C]O[18O]2-   4.452e-21   4.073e-21   -20.351   -20.390    -0.039     (0)  
    H[14C][18O]2O-   4.452e-21   4.073e-21   -20.351   -20.390    -0.039     (0)  
    H[14C][18O]O[18O]-   4.452e-21   4.073e-21   -20.351   -20.390    -0.039     (0)  
+   H[14C]O[18O]2-   4.452e-21   4.073e-21   -20.351   -20.390    -0.039     (0)  
    [14C]O2[18O]-2   3.975e-21   2.785e-21   -20.401   -20.555    -0.155     (0)  
 [18O](-2)     1.109e-01
    H2[18O]         1.108e-01   1.991e-03    -0.955    -2.701    -1.746     (0)  
    HCO2[18O]-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    HC[18O]O2-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
+   HCO[18O]O-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
 [18O](0)      0.000e+00
-   O[18O]          0.000e+00   0.000e+00   -67.599   -67.598     0.001     (0)  
-   [18O]2          0.000e+00   0.000e+00   -70.600   -70.599     0.001     (0)  
+   O[18O]          0.000e+00   0.000e+00   -67.470   -67.469     0.001     (0)  
+   [18O]2          0.000e+00   0.000e+00   -70.471   -70.470     0.001     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
   [13C][18O]2(g)   -8.86    -10.36   -1.50  [13C][18O]2
-  [13C]H4(g)      -19.47    -22.33   -2.86  [13C]H4
+  [13C]H4(g)      -19.73    -22.59   -2.86  [13C]H4
   [13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
   [13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
   [14C][18O]2(g)  -19.53    -21.03   -1.50  [14C][18O]2
-  [14C]H4(g)      -30.15    -33.01   -2.86  [14C]H4
+  [14C]H4(g)      -30.40    -33.26   -2.86  [14C]H4
   [14C]O2(g)      -14.16    -15.63   -1.47  [14C]O2
   [14C]O[18O](g)  -16.55    -18.33   -1.79  [14C]O[18O]
-  [18O]2(g)       -68.31    -70.60   -2.29  [18O]2
+  [18O]2(g)       -68.18    -70.47   -2.29  [18O]2
   C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
   Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
   Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
@@ -5188,14 +5206,14 @@ O(0)          0.000e+00
   CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
   CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
   Calcite          -0.01     -8.49   -8.48  CaCO3
-  CH4(g)          -17.51    -20.37   -2.86  CH4
+  CH4(g)          -17.77    -20.63   -2.86  CH4
   CO2(g)           -1.53     -3.00   -1.47  CO2
   CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-  H2(g)           -10.44    -13.59   -3.15  H2
+  H2(g)           -10.51    -13.66   -3.15  H2
   H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
   H2O(g)           -1.51     -0.00    1.51  H2O
-  O2(g)           -62.31    -65.20   -2.89  O2
-  O[18O](g)       -65.01    -67.90   -2.89  O[18O]
+  O2(g)           -62.18    -65.07   -2.89  O2
+  O[18O](g)       -64.88    -67.77   -2.89  O[18O]
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -5280,6 +5298,7 @@ Calcite                                     5.00e-04
      R(18O) H2O(l)       	 1.99518e-03	        -4.9951  permil    
      R(18O) OH-          	 1.92122e-03	        -41.882  permil    
      R(18O) H3O+         	 2.04132e-03	         18.013  permil    
+     R(18O) O2(aq)       	 1.99518e-03	        -4.9951  permil    
      R(13C) CO2(aq)      	 1.10415e-02	        -12.409  permil    
      R(14C) CO2(aq)      	 2.15280e-13	         18.308  pmc       
      R(18O) CO2(aq)      	 2.07915e-03	         36.879  permil    
@@ -5289,8 +5308,6 @@ Calcite                                     5.00e-04
      R(18O) CO3-2        	 1.99518e-03	        -4.9951  permil    
      R(13C) CO3-2        	 1.11215e-02	        -5.2466  permil    
      R(14C) CO3-2        	 2.18414e-13	         18.574  pmc       
-     R(13C) CH4(aq)      	 1.10415e-02	        -12.409  permil    
-     R(14C) CH4(aq)      	 2.15280e-13	         18.308  pmc       
      R(18O) Calcite      	 2.05263e-03	         23.651  permil    
      R(13C) Calcite      	 1.11596e-02	        -1.8439  permil    
      R(14C) Calcite      	 2.19911e-13	         18.702  pmc       
@@ -5303,15 +5320,14 @@ Calcite                                     5.00e-04
 
 Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
 Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
+Alpha 18O O2(aq)/H2O(l)                           1   -2.2516e-09             0
 Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1   -1.9984e-12             0
+Alpha 18O HCO3-/H2O(l)                            1   -5.4401e-12             0
 Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
 Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1   -1.6316e-09             0
+Alpha 18O CO3-2/H2O(l)                            1     -1.69e-09             0
 Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
 Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
-Alpha 13C CH4(aq)/CO2(aq)                         1   -6.1062e-12             0
-Alpha 14C CH4(aq)/CO2(aq)                         1    6.2172e-12             0
 Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
 Alpha 13C Calcite/CO2(aq)                    1.0107        10.641        10.641
 Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
@@ -5329,16 +5345,16 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.989      Charge balance
-                                       pe  =  -1.633      Adjusted to redox equilibrium
+                                       pe  =  10.863      Adjusted to redox equilibrium
                         Activity of water  =   0.998
                  Ionic strength (mol/kgw)  =   7.138e-03
                        Mass of water (kg)  =   9.971e-01
                  Total alkalinity (eq/kg)  =   4.902e-03
                        Total CO2 (mol/kg)  =   5.840e-03
                          Temperature (°C)  =  25.00
-                  Electrical balance (eq)  =   1.844e-13
+                  Electrical balance (eq)  =   5.395e-13
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
-                               Iterations  =  77
+                               Iterations  =  95
                                   Total H  = 1.110126e+02
                                   Total O  = 5.540996e+01
 
@@ -5350,25 +5366,25 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
    H3O+            1.111e-07   1.027e-07    -6.954    -6.989    -0.034      0.00
    OH-             1.063e-07   9.713e-08    -6.973    -7.013    -0.039     (0)  
    H2O             5.556e+01   9.980e-01     1.745    -0.001     0.000     18.07
-C(-4)         3.551e-22
-   CH4             3.551e-22   3.556e-22   -21.450   -21.449     0.001     (0)  
+C(-4)         0.000e+00
+   CH4             0.000e+00   0.000e+00  -121.419  -121.419     0.001     (0)  
 C(4)          5.840e-03
    HCO3-           4.704e-03   4.303e-03    -2.328    -2.366    -0.039     (0)  
    CO2             9.958e-04   9.975e-04    -3.002    -3.001     0.001     (0)  
    CaHCO3+         9.933e-05   9.111e-05    -4.003    -4.040    -0.037     (0)  
    HCO2[18O]-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    HC[18O]O2-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
+   HCO[18O]O-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    CaCO3           5.461e-06   5.470e-06    -5.263    -5.262     0.001     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CO3-2           2.801e-06   1.962e-06    -5.553    -5.707    -0.155     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaCO2[18O]      3.269e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
+   HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HCO[18O]2-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HC[18O]2O-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
-   HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    CO2[18O]-2      1.677e-08   1.175e-08    -7.776    -7.930    -0.155     (0)  
 Ca            2.451e-03
    Ca+2            2.345e-03   1.659e-03    -2.630    -2.780    -0.150     (0)  
@@ -5376,81 +5392,81 @@ Ca            2.451e-03
    CaCO3           5.461e-06   5.470e-06    -5.263    -5.262     0.001     (0)  
    CaH[13C]O3+     1.106e-06   1.015e-06    -5.956    -5.994    -0.037     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    Ca[13C]O3       6.073e-08   6.083e-08    -7.217    -7.216     0.001     (0)  
    CaCO2[18O]      3.269e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-H(0)          2.756e-14
-   H2              1.378e-14   1.380e-14   -13.861   -13.860     0.001     (0)  
-O(0)          0.000e+00
-   O2              0.000e+00   0.000e+00   -64.663   -64.662     0.001     (0)  
-   O[18O]          0.000e+00   0.000e+00   -67.062   -67.061     0.001     (0)  
-[13C](-4)     3.920e-24
-   [13C]H4         3.920e-24   3.927e-24   -23.407   -23.406     0.001     (0)  
+H(0)          2.805e-39
+   H2              1.402e-39   1.405e-39   -38.853   -38.852     0.001     (0)  
+O(0)          4.218e-15
+   O2              2.101e-15   2.104e-15   -14.678   -14.677     0.001     (0)  
+   O[18O]          8.383e-18   8.397e-18   -17.077   -17.076     0.001     (0)  
+[13C](-4)     0.000e+00
+   [13C]H4         0.000e+00   0.000e+00  -123.376  -123.376     0.001     (0)  
 [13C](4)      6.495e-05
    H[13C]O3-       5.239e-05   4.793e-05    -4.281    -4.319    -0.039     (0)  
    [13C]O2         1.100e-05   1.101e-05    -4.959    -4.958     0.001     (0)  
    CaH[13C]O3+     1.106e-06   1.015e-06    -5.956    -5.994    -0.037     (0)  
    H[13C]O2[18O]-   1.045e-07   9.562e-08    -6.981    -7.019    -0.039     (0)  
-   H[13C]O[18O]O-   1.045e-07   9.562e-08    -6.981    -7.019    -0.039     (0)  
    H[13C][18O]O2-   1.045e-07   9.562e-08    -6.981    -7.019    -0.039     (0)  
+   H[13C]O[18O]O-   1.045e-07   9.562e-08    -6.981    -7.019    -0.039     (0)  
    Ca[13C]O3       6.073e-08   6.083e-08    -7.217    -7.216     0.001     (0)  
    [13C]O[18O]     4.572e-08   4.580e-08    -7.340    -7.339     0.001     (0)  
    [13C]O3-2       3.115e-08   2.183e-08    -7.506    -7.661    -0.155     (0)  
-   CaH[13C]O2[18O]+   2.207e-09   2.025e-09    -8.656    -8.694    -0.037     (0)  
    CaH[13C]O[18O]O+   2.207e-09   2.025e-09    -8.656    -8.694    -0.037     (0)  
    CaH[13C][18O]O2+   2.207e-09   2.025e-09    -8.656    -8.694    -0.037     (0)  
+   CaH[13C]O2[18O]+   2.207e-09   2.025e-09    -8.656    -8.694    -0.037     (0)  
    Ca[13C]O2[18O]   3.635e-10   3.641e-10    -9.439    -9.439     0.001     (0)  
-   H[13C]O[18O]2-   2.085e-10   1.908e-10    -9.681    -9.719    -0.039     (0)  
-   H[13C][18O]2O-   2.085e-10   1.908e-10    -9.681    -9.719    -0.039     (0)  
    H[13C][18O]O[18O]-   2.085e-10   1.908e-10    -9.681    -9.719    -0.039     (0)  
+   H[13C][18O]2O-   2.085e-10   1.908e-10    -9.681    -9.719    -0.039     (0)  
+   H[13C]O[18O]2-   2.085e-10   1.908e-10    -9.681    -9.719    -0.039     (0)  
    [13C]O2[18O]-2   1.865e-10   1.306e-10    -9.729    -9.884    -0.155     (0)  
-[14C](-4)     7.644e-35
-   [14C]H4         7.644e-35   7.656e-35   -34.117   -34.116     0.001     (0)  
+[14C](-4)     0.000e+00
+   [14C]H4         0.000e+00   0.000e+00  -134.086  -134.086     0.001     (0)  
 [14C](4)      1.275e-15
    H[14C]O3-       1.030e-15   9.426e-16   -14.987   -15.026    -0.039     (0)  
    [14C]O2         2.144e-16   2.147e-16   -15.669   -15.668     0.001     (0)  
    CaH[14C]O3+     2.176e-17   1.996e-17   -16.662   -16.700    -0.037     (0)  
-   H[14C]O2[18O]-   2.056e-18   1.881e-18   -17.687   -17.726    -0.039     (0)  
-   H[14C]O[18O]O-   2.056e-18   1.881e-18   -17.687   -17.726    -0.039     (0)  
    H[14C][18O]O2-   2.056e-18   1.881e-18   -17.687   -17.726    -0.039     (0)  
+   H[14C]O[18O]O-   2.056e-18   1.881e-18   -17.687   -17.726    -0.039     (0)  
+   H[14C]O2[18O]-   2.056e-18   1.881e-18   -17.687   -17.726    -0.039     (0)  
    Ca[14C]O3       1.193e-18   1.195e-18   -17.923   -17.923     0.001     (0)  
    [14C]O[18O]     8.915e-19   8.929e-19   -18.050   -18.049     0.001     (0)  
    [14C]O3-2       6.118e-19   4.286e-19   -18.213   -18.368    -0.155     (0)  
    CaH[14C]O2[18O]+   4.341e-20   3.982e-20   -19.362   -19.400    -0.037     (0)  
-   CaH[14C]O[18O]O+   4.341e-20   3.982e-20   -19.362   -19.400    -0.037     (0)  
    CaH[14C][18O]O2+   4.341e-20   3.982e-20   -19.362   -19.400    -0.037     (0)  
+   CaH[14C]O[18O]O+   4.341e-20   3.982e-20   -19.362   -19.400    -0.037     (0)  
    Ca[14C]O2[18O]   7.139e-21   7.151e-21   -20.146   -20.146     0.001     (0)  
+   H[14C][18O]O[18O]-   4.101e-21   3.752e-21   -20.387   -20.426    -0.039     (0)  
    H[14C]O[18O]2-   4.101e-21   3.752e-21   -20.387   -20.426    -0.039     (0)  
    H[14C][18O]2O-   4.101e-21   3.752e-21   -20.387   -20.426    -0.039     (0)  
-   H[14C][18O]O[18O]-   4.101e-21   3.752e-21   -20.387   -20.426    -0.039     (0)  
    [14C]O2[18O]-2   3.662e-21   2.566e-21   -20.436   -20.591    -0.155     (0)  
 [18O](-2)     1.109e-01
    H2[18O]         1.108e-01   1.991e-03    -0.955    -2.701    -1.746     (0)  
    HCO2[18O]-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    HC[18O]O2-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
+   HCO[18O]O-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-[18O](0)      0.000e+00
-   O[18O]          0.000e+00   0.000e+00   -67.062   -67.061     0.001     (0)  
-   [18O]2          0.000e+00   0.000e+00   -70.063   -70.062     0.001     (0)  
+   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+[18O](0)      8.400e-18
+   O[18O]          8.383e-18   8.397e-18   -17.077   -17.076     0.001     (0)  
+   [18O]2          8.363e-21   8.377e-21   -20.078   -20.077     0.001     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
   [13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
-  [13C]H4(g)      -20.55    -23.41   -2.86  [13C]H4
+  [13C]H4(g)     -120.52   -123.38   -2.86  [13C]H4
   [13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
   [13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
   [14C][18O]2(g)  -19.56    -21.07   -1.50  [14C][18O]2
-  [14C]H4(g)      -31.26    -34.12   -2.86  [14C]H4
+  [14C]H4(g)     -131.23   -134.09   -2.86  [14C]H4
   [14C]O2(g)      -14.20    -15.67   -1.47  [14C]O2
   [14C]O[18O](g)  -16.58    -18.37   -1.79  [14C]O[18O]
-  [18O]2(g)       -67.77    -70.06   -2.29  [18O]2
+  [18O]2(g)       -17.79    -20.08   -2.29  [18O]2
   C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
   Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
   Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
@@ -5464,14 +5480,14 @@ O(0)          0.000e+00
   CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
   CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
   Calcite          -0.01     -8.49   -8.48  CaCO3
-  CH4(g)          -18.59    -21.45   -2.86  CH4
+  CH4(g)         -118.56   -121.42   -2.86  CH4
   CO2(g)           -1.53     -3.00   -1.47  CO2
   CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-  H2(g)           -10.71    -13.86   -3.15  H2
+  H2(g)           -35.70    -38.85   -3.15  H2
   H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
   H2O(g)           -1.51     -0.00    1.51  H2O
-  O2(g)           -61.77    -64.66   -2.89  O2
-  O[18O](g)       -64.47    -67.36   -2.89  O[18O]
+  O2(g)           -11.78    -14.68   -2.89  O2
+  O[18O](g)       -14.48    -17.38   -2.89  O[18O]
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -5495,6 +5511,12 @@ Beginning of batch-reaction calculations.
 
 Reaction step 1.
 
+WARNING: Maximum iterations exceeded, 100
+
+WARNING: Numerical method failed with this set of convergence parameters.
+
+WARNING: Trying reduced tolerance 1e-16 ...
+
 Using solution 1.	Solution after simulation 26.
 Using solid solution assemblage 1.	With [14C]
 Using reaction 1.	
@@ -5578,12 +5600,12 @@ Calcite                                     5.00e-04
 
 Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
 Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
-Alpha 18O O2(aq)/H2O(l)                           1   -2.2489e-09             0
+Alpha 18O O2(aq)/H2O(l)                           1   -2.2614e-09             0
 Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1    1.1102e-12             0
+Alpha 18O HCO3-/H2O(l)                            1    1.3323e-12             0
 Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
 Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1   -1.7759e-09             0
+Alpha 18O CO3-2/H2O(l)                            1   -1.9051e-09             0
 Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
 Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
 Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
@@ -5603,16 +5625,16 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.989      Charge balance
-                                       pe  =  10.895      Adjusted to redox equilibrium
+                                       pe  =  10.954      Adjusted to redox equilibrium
                         Activity of water  =   0.998
                  Ionic strength (mol/kgw)  =   7.138e-03
                        Mass of water (kg)  =   9.971e-01
                  Total alkalinity (eq/kg)  =   4.902e-03
                        Total CO2 (mol/kg)  =   5.840e-03
                          Temperature (°C)  =  25.00
-                  Electrical balance (eq)  =   1.843e-13
+                  Electrical balance (eq)  =   5.395e-13
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
-                               Iterations  =  59
+                               Iterations  =  92 (193 overall)
                                   Total H  = 1.110126e+02
                                   Total O  = 5.540996e+01
 
@@ -5625,14 +5647,14 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
    OH-             1.063e-07   9.713e-08    -6.973    -7.013    -0.039     (0)  
    H2O             5.556e+01   9.980e-01     1.745    -0.001     0.000     18.07
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -121.670  -121.669     0.001     (0)  
+   CH4             0.000e+00   0.000e+00  -122.147  -122.147     0.001     (0)  
 C(4)          5.840e-03
    HCO3-           4.704e-03   4.303e-03    -2.328    -2.366    -0.039     (0)  
    CO2             9.958e-04   9.975e-04    -3.002    -3.001     0.001     (0)  
    CaHCO3+         9.932e-05   9.111e-05    -4.003    -4.040    -0.037     (0)  
-   HCO2[18O]-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    HC[18O]O2-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
+   HCO[18O]O-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
+   HCO2[18O]-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    CaCO3           5.461e-06   5.470e-06    -5.263    -5.262     0.001     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CO3-2           2.801e-06   1.962e-06    -5.553    -5.707    -0.155     (0)  
@@ -5640,9 +5662,9 @@ C(4)          5.840e-03
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaCO2[18O]      3.269e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
+   HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HCO[18O]2-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HC[18O]2O-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
-   HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    CO2[18O]-2      1.677e-08   1.175e-08    -7.776    -7.930    -0.155     (0)  
 Ca            2.451e-03
    Ca+2            2.345e-03   1.659e-03    -2.630    -2.780    -0.150     (0)  
@@ -5650,50 +5672,50 @@ Ca            2.451e-03
    CaCO3           5.461e-06   5.470e-06    -5.263    -5.262     0.001     (0)  
    CaH[13C]O3+     1.107e-06   1.015e-06    -5.956    -5.993    -0.037     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    Ca[13C]O3       6.075e-08   6.085e-08    -7.216    -7.216     0.001     (0)  
    CaCO2[18O]      3.269e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-H(0)          2.428e-39
-   H2              1.214e-39   1.216e-39   -38.916   -38.915     0.001     (0)  
-O(0)          5.627e-15
-   O2              2.803e-15   2.807e-15   -14.552   -14.552     0.001     (0)  
-   O[18O]          1.118e-17   1.120e-17   -16.951   -16.951     0.001     (0)  
+H(0)          1.845e-39
+   H2              9.224e-40   9.239e-40   -39.035   -39.034     0.001     (0)  
+O(0)          9.751e-15
+   O2              4.856e-15   4.864e-15   -14.314   -14.313     0.001     (0)  
+   O[18O]          1.938e-17   1.941e-17   -16.713   -16.712     0.001     (0)  
 [13C](-4)     0.000e+00
-   [13C]H4         0.000e+00   0.000e+00  -123.627  -123.626     0.001     (0)  
+   [13C]H4         0.000e+00   0.000e+00  -124.104  -124.103     0.001     (0)  
 [13C](4)      6.497e-05
    H[13C]O3-       5.240e-05   4.794e-05    -4.281    -4.319    -0.039     (0)  
    [13C]O2         1.100e-05   1.102e-05    -4.959    -4.958     0.001     (0)  
    CaH[13C]O3+     1.107e-06   1.015e-06    -5.956    -5.993    -0.037     (0)  
-   H[13C]O2[18O]-   1.046e-07   9.565e-08    -6.981    -7.019    -0.039     (0)  
-   H[13C]O[18O]O-   1.046e-07   9.565e-08    -6.981    -7.019    -0.039     (0)  
    H[13C][18O]O2-   1.046e-07   9.565e-08    -6.981    -7.019    -0.039     (0)  
+   H[13C]O[18O]O-   1.046e-07   9.565e-08    -6.981    -7.019    -0.039     (0)  
+   H[13C]O2[18O]-   1.046e-07   9.565e-08    -6.981    -7.019    -0.039     (0)  
    Ca[13C]O3       6.075e-08   6.085e-08    -7.216    -7.216     0.001     (0)  
    [13C]O[18O]     4.574e-08   4.581e-08    -7.340    -7.339     0.001     (0)  
    [13C]O3-2       3.116e-08   2.183e-08    -7.506    -7.661    -0.155     (0)  
+   CaH[13C][18O]O2+   2.208e-09   2.025e-09    -8.656    -8.694    -0.037     (0)  
    CaH[13C]O2[18O]+   2.208e-09   2.025e-09    -8.656    -8.694    -0.037     (0)  
    CaH[13C]O[18O]O+   2.208e-09   2.025e-09    -8.656    -8.694    -0.037     (0)  
-   CaH[13C][18O]O2+   2.208e-09   2.025e-09    -8.656    -8.694    -0.037     (0)  
    Ca[13C]O2[18O]   3.636e-10   3.642e-10    -9.439    -9.439     0.001     (0)  
-   H[13C]O[18O]2-   2.086e-10   1.908e-10    -9.681    -9.719    -0.039     (0)  
-   H[13C][18O]2O-   2.086e-10   1.908e-10    -9.681    -9.719    -0.039     (0)  
    H[13C][18O]O[18O]-   2.086e-10   1.908e-10    -9.681    -9.719    -0.039     (0)  
+   H[13C][18O]2O-   2.086e-10   1.908e-10    -9.681    -9.719    -0.039     (0)  
+   H[13C]O[18O]2-   2.086e-10   1.908e-10    -9.681    -9.719    -0.039     (0)  
    [13C]O2[18O]-2   1.865e-10   1.307e-10    -9.729    -9.884    -0.155     (0)  
 [14C](-4)     0.000e+00
-   [14C]H4         0.000e+00   0.000e+00  -134.372  -134.372     0.001     (0)  
+   [14C]H4         0.000e+00   0.000e+00  -134.850  -134.849     0.001     (0)  
 [14C](4)      1.175e-15
    H[14C]O3-       9.491e-16   8.683e-16   -15.023   -15.061    -0.039     (0)  
    [14C]O2         1.975e-16   1.978e-16   -15.704   -15.704     0.001     (0)  
    CaH[14C]O3+     2.004e-17   1.839e-17   -16.698   -16.736    -0.037     (0)  
-   H[14C]O2[18O]-   1.894e-18   1.732e-18   -17.723   -17.761    -0.039     (0)  
-   H[14C]O[18O]O-   1.894e-18   1.732e-18   -17.723   -17.761    -0.039     (0)  
    H[14C][18O]O2-   1.894e-18   1.732e-18   -17.723   -17.761    -0.039     (0)  
+   H[14C]O[18O]O-   1.894e-18   1.732e-18   -17.723   -17.761    -0.039     (0)  
+   H[14C]O2[18O]-   1.894e-18   1.732e-18   -17.723   -17.761    -0.039     (0)  
    Ca[14C]O3       1.099e-18   1.101e-18   -17.959   -17.958     0.001     (0)  
    [14C]O[18O]     8.212e-19   8.226e-19   -18.086   -18.085     0.001     (0)  
    [14C]O3-2       5.636e-19   3.949e-19   -18.249   -18.404    -0.155     (0)  
    CaH[14C]O2[18O]+   3.999e-20   3.668e-20   -19.398   -19.436    -0.037     (0)  
-   CaH[14C]O[18O]O+   3.999e-20   3.668e-20   -19.398   -19.436    -0.037     (0)  
    CaH[14C][18O]O2+   3.999e-20   3.668e-20   -19.398   -19.436    -0.037     (0)  
+   CaH[14C]O[18O]O+   3.999e-20   3.668e-20   -19.398   -19.436    -0.037     (0)  
    Ca[14C]O2[18O]   6.577e-21   6.587e-21   -20.182   -20.181     0.001     (0)  
    H[14C]O[18O]2-   3.778e-21   3.457e-21   -20.423   -20.461    -0.039     (0)  
    H[14C][18O]2O-   3.778e-21   3.457e-21   -20.423   -20.461    -0.039     (0)  
@@ -5702,29 +5724,29 @@ O(0)          5.627e-15
 [18O](-2)     1.109e-01
    H2[18O]         1.108e-01   1.991e-03    -0.955    -2.701    -1.746     (0)  
    HCO2[18O]-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    HC[18O]O2-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
+   HCO[18O]O-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-[18O](0)      1.121e-17
-   O[18O]          1.118e-17   1.120e-17   -16.951   -16.951     0.001     (0)  
-   [18O]2          1.116e-20   1.117e-20   -19.952   -19.952     0.001     (0)  
+[18O](0)      1.942e-17
+   O[18O]          1.938e-17   1.941e-17   -16.713   -16.712     0.001     (0)  
+   [18O]2          1.933e-20   1.936e-20   -19.714   -19.713     0.001     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
   [13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
-  [13C]H4(g)     -120.77   -123.63   -2.86  [13C]H4
+  [13C]H4(g)     -121.24   -124.10   -2.86  [13C]H4
   [13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
   [13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
   [14C][18O]2(g)  -19.60    -21.10   -1.50  [14C][18O]2
-  [14C]H4(g)     -131.51   -134.37   -2.86  [14C]H4
+  [14C]H4(g)     -131.99   -134.85   -2.86  [14C]H4
   [14C]O2(g)      -14.24    -15.70   -1.47  [14C]O2
   [14C]O[18O](g)  -16.62    -18.40   -1.79  [14C]O[18O]
-  [18O]2(g)       -17.66    -19.95   -2.29  [18O]2
+  [18O]2(g)       -17.42    -19.71   -2.29  [18O]2
   C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
   Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
   Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
@@ -5738,14 +5760,14 @@ O(0)          5.627e-15
   CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
   CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
   Calcite          -0.01     -8.49   -8.48  CaCO3
-  CH4(g)         -118.81   -121.67   -2.86  CH4
+  CH4(g)         -119.29   -122.15   -2.86  CH4
   CO2(g)           -1.53     -3.00   -1.47  CO2
   CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-  H2(g)           -35.77    -38.92   -3.15  H2
+  H2(g)           -35.88    -39.03   -3.15  H2
   H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
   H2O(g)           -1.51     -0.00    1.51  H2O
-  O2(g)           -11.66    -14.55   -2.89  O2
-  O[18O](g)       -14.36    -17.25   -2.89  O[18O]
+  O2(g)           -11.42    -14.31   -2.89  O2
+  O[18O](g)       -14.12    -17.01   -2.89  O[18O]
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -5852,12 +5874,12 @@ Calcite                                     5.00e-04
 
 Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
 Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
-Alpha 18O O2(aq)/H2O(l)                           1   -2.2571e-09             0
+Alpha 18O O2(aq)/H2O(l)                           1     -2.27e-09             0
 Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1   -2.9976e-12             0
+Alpha 18O HCO3-/H2O(l)                            1   -2.2204e-13             0
 Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
 Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1   -1.7135e-09             0
+Alpha 18O CO3-2/H2O(l)                            1   -1.7033e-09             0
 Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
 Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
 Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
@@ -5877,16 +5899,16 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.989      Charge balance
-                                       pe  =  11.019      Adjusted to redox equilibrium
+                                       pe  =  10.999      Adjusted to redox equilibrium
                         Activity of water  =   0.998
                  Ionic strength (mol/kgw)  =   7.138e-03
                        Mass of water (kg)  =   9.971e-01
                  Total alkalinity (eq/kg)  =   4.902e-03
                        Total CO2 (mol/kg)  =   5.840e-03
                          Temperature (°C)  =  25.00
-                  Electrical balance (eq)  =   1.843e-13
+                  Electrical balance (eq)  =   5.395e-13
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
-                               Iterations  =  87
+                               Iterations  =  95
                                   Total H  = 1.110126e+02
                                   Total O  = 5.540996e+01
 
@@ -5899,24 +5921,24 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
    OH-             1.063e-07   9.713e-08    -6.973    -7.013    -0.039     (0)  
    H2O             5.556e+01   9.980e-01     1.745    -0.001     0.000     18.07
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -122.665  -122.664     0.001     (0)  
+   CH4             0.000e+00   0.000e+00  -122.504  -122.503     0.001     (0)  
 C(4)          5.840e-03
    HCO3-           4.704e-03   4.303e-03    -2.328    -2.366    -0.039     (0)  
    CO2             9.958e-04   9.975e-04    -3.002    -3.001     0.001     (0)  
    CaHCO3+         9.932e-05   9.111e-05    -4.003    -4.040    -0.037     (0)  
-   HCO2[18O]-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    HCO[18O]O-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
+   HCO2[18O]-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    HC[18O]O2-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    CaCO3           5.461e-06   5.470e-06    -5.263    -5.262     0.001     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CO3-2           2.801e-06   1.962e-06    -5.553    -5.707    -0.155     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaCO2[18O]      3.269e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
+   HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HCO[18O]2-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HC[18O]2O-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
-   HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    CO2[18O]-2      1.677e-08   1.175e-08    -7.776    -7.930    -0.155     (0)  
 Ca            2.451e-03
    Ca+2            2.345e-03   1.659e-03    -2.630    -2.780    -0.150     (0)  
@@ -5924,23 +5946,23 @@ Ca            2.451e-03
    CaCO3           5.461e-06   5.470e-06    -5.263    -5.262     0.001     (0)  
    CaH[13C]O3+     1.107e-06   1.015e-06    -5.956    -5.993    -0.037     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    Ca[13C]O3       6.077e-08   6.087e-08    -7.216    -7.216     0.001     (0)  
    CaCO2[18O]      3.269e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-H(0)          1.370e-39
-   H2              6.848e-40   6.859e-40   -39.164   -39.164     0.001     (0)  
-O(0)          1.769e-14
-   O2              8.810e-15   8.824e-15   -14.055   -14.054     0.001     (0)  
-   O[18O]          3.515e-17   3.521e-17   -16.454   -16.453     0.001     (0)  
+H(0)          1.503e-39
+   H2              7.513e-40   7.525e-40   -39.124   -39.123     0.001     (0)  
+O(0)          1.470e-14
+   O2              7.320e-15   7.332e-15   -14.136   -14.135     0.001     (0)  
+   O[18O]          2.921e-17   2.926e-17   -16.534   -16.534     0.001     (0)  
 [13C](-4)     0.000e+00
-   [13C]H4         0.000e+00   0.000e+00  -124.621  -124.621     0.001     (0)  
+   [13C]H4         0.000e+00   0.000e+00  -124.460  -124.460     0.001     (0)  
 [13C](4)      6.499e-05
    H[13C]O3-       5.242e-05   4.796e-05    -4.281    -4.319    -0.039     (0)  
    [13C]O2         1.100e-05   1.102e-05    -4.959    -4.958     0.001     (0)  
    CaH[13C]O3+     1.107e-06   1.015e-06    -5.956    -5.993    -0.037     (0)  
-   H[13C]O2[18O]-   1.046e-07   9.568e-08    -6.981    -7.019    -0.039     (0)  
    H[13C]O[18O]O-   1.046e-07   9.568e-08    -6.981    -7.019    -0.039     (0)  
+   H[13C]O2[18O]-   1.046e-07   9.568e-08    -6.981    -7.019    -0.039     (0)  
    H[13C][18O]O2-   1.046e-07   9.568e-08    -6.981    -7.019    -0.039     (0)  
    Ca[13C]O3       6.077e-08   6.087e-08    -7.216    -7.216     0.001     (0)  
    [13C]O[18O]     4.575e-08   4.582e-08    -7.340    -7.339     0.001     (0)  
@@ -5949,56 +5971,56 @@ O(0)          1.769e-14
    CaH[13C]O[18O]O+   2.208e-09   2.026e-09    -8.656    -8.693    -0.037     (0)  
    CaH[13C][18O]O2+   2.208e-09   2.026e-09    -8.656    -8.693    -0.037     (0)  
    Ca[13C]O2[18O]   3.637e-10   3.643e-10    -9.439    -9.439     0.001     (0)  
-   H[13C]O[18O]2-   2.087e-10   1.909e-10    -9.681    -9.719    -0.039     (0)  
-   H[13C][18O]2O-   2.087e-10   1.909e-10    -9.681    -9.719    -0.039     (0)  
    H[13C][18O]O[18O]-   2.087e-10   1.909e-10    -9.681    -9.719    -0.039     (0)  
+   H[13C][18O]2O-   2.087e-10   1.909e-10    -9.681    -9.719    -0.039     (0)  
+   H[13C]O[18O]2-   2.087e-10   1.909e-10    -9.681    -9.719    -0.039     (0)  
    [13C]O2[18O]-2   1.866e-10   1.307e-10    -9.729    -9.884    -0.155     (0)  
 [14C](-4)     0.000e+00
-   [14C]H4         0.000e+00   0.000e+00  -135.403  -135.402     0.001     (0)  
+   [14C]H4         0.000e+00   0.000e+00  -135.242  -135.241     0.001     (0)  
 [14C](4)      1.082e-15
    H[14C]O3-       8.744e-16   7.999e-16   -15.058   -15.097    -0.039     (0)  
    [14C]O2         1.819e-16   1.822e-16   -15.740   -15.739     0.001     (0)  
    CaH[14C]O3+     1.846e-17   1.694e-17   -16.734   -16.771    -0.037     (0)  
-   H[14C]O2[18O]-   1.745e-18   1.596e-18   -17.758   -17.797    -0.039     (0)  
-   H[14C]O[18O]O-   1.745e-18   1.596e-18   -17.758   -17.797    -0.039     (0)  
    H[14C][18O]O2-   1.745e-18   1.596e-18   -17.758   -17.797    -0.039     (0)  
+   H[14C]O[18O]O-   1.745e-18   1.596e-18   -17.758   -17.797    -0.039     (0)  
+   H[14C]O2[18O]-   1.745e-18   1.596e-18   -17.758   -17.797    -0.039     (0)  
    Ca[14C]O3       1.012e-18   1.014e-18   -17.995   -17.994     0.001     (0)  
    [14C]O[18O]     7.565e-19   7.578e-19   -18.121   -18.120     0.001     (0)  
    [14C]O3-2       5.192e-19   3.638e-19   -18.285   -18.439    -0.155     (0)  
    CaH[14C]O2[18O]+   3.684e-20   3.379e-20   -19.434   -19.471    -0.037     (0)  
-   CaH[14C]O[18O]O+   3.684e-20   3.379e-20   -19.434   -19.471    -0.037     (0)  
    CaH[14C][18O]O2+   3.684e-20   3.379e-20   -19.434   -19.471    -0.037     (0)  
+   CaH[14C]O[18O]O+   3.684e-20   3.379e-20   -19.434   -19.471    -0.037     (0)  
    Ca[14C]O2[18O]   6.059e-21   6.068e-21   -20.218   -20.217     0.001     (0)  
-   H[14C]O[18O]2-   3.481e-21   3.184e-21   -20.458   -20.497    -0.039     (0)  
    H[14C][18O]2O-   3.481e-21   3.184e-21   -20.458   -20.497    -0.039     (0)  
    H[14C][18O]O[18O]-   3.481e-21   3.184e-21   -20.458   -20.497    -0.039     (0)  
+   H[14C]O[18O]2-   3.481e-21   3.184e-21   -20.458   -20.497    -0.039     (0)  
    [14C]O2[18O]-2   3.108e-21   2.177e-21   -20.508   -20.662    -0.155     (0)  
 [18O](-2)     1.109e-01
    H2[18O]         1.108e-01   1.991e-03    -0.955    -2.701    -1.746     (0)  
    HCO2[18O]-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    HC[18O]O2-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
+   HCO[18O]O-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-[18O](0)      3.522e-17
-   O[18O]          3.515e-17   3.521e-17   -16.454   -16.453     0.001     (0)  
-   [18O]2          3.507e-20   3.513e-20   -19.455   -19.454     0.001     (0)  
+   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+[18O](0)      2.927e-17
+   O[18O]          2.921e-17   2.926e-17   -16.534   -16.534     0.001     (0)  
+   [18O]2          2.914e-20   2.919e-20   -19.536   -19.535     0.001     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
   [13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
-  [13C]H4(g)     -121.76   -124.62   -2.86  [13C]H4
+  [13C]H4(g)     -121.60   -124.46   -2.86  [13C]H4
   [13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
   [13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
   [14C][18O]2(g)  -19.64    -21.14   -1.50  [14C][18O]2
-  [14C]H4(g)     -132.54   -135.40   -2.86  [14C]H4
+  [14C]H4(g)     -132.38   -135.24   -2.86  [14C]H4
   [14C]O2(g)      -14.27    -15.74   -1.47  [14C]O2
   [14C]O[18O](g)  -16.65    -18.44   -1.79  [14C]O[18O]
-  [18O]2(g)       -17.16    -19.45   -2.29  [18O]2
+  [18O]2(g)       -17.24    -19.53   -2.29  [18O]2
   C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
   Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
   Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
@@ -6012,14 +6034,14 @@ O(0)          1.769e-14
   CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
   CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
   Calcite          -0.01     -8.49   -8.48  CaCO3
-  CH4(g)         -119.80   -122.66   -2.86  CH4
+  CH4(g)         -119.64   -122.50   -2.86  CH4
   CO2(g)           -1.53     -3.00   -1.47  CO2
   CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-  H2(g)           -36.01    -39.16   -3.15  H2
+  H2(g)           -35.97    -39.12   -3.15  H2
   H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
   H2O(g)           -1.51     -0.00    1.51  H2O
-  O2(g)           -11.16    -14.05   -2.89  O2
-  O[18O](g)       -13.86    -16.75   -2.89  O[18O]
+  O2(g)           -11.24    -14.13   -2.89  O2
+  O[18O](g)       -13.94    -16.83   -2.89  O[18O]
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -6043,6 +6065,12 @@ Beginning of batch-reaction calculations.
 
 Reaction step 1.
 
+WARNING: Maximum iterations exceeded, 100
+
+WARNING: Numerical method failed with this set of convergence parameters.
+
+WARNING: Trying reduced tolerance 1e-16 ...
+
 Using solution 1.	Solution after simulation 28.
 Using solid solution assemblage 1.	With [14C]
 Using reaction 1.	
@@ -6126,12 +6154,12 @@ Calcite                                     5.00e-04
 
 Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
 Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
-Alpha 18O O2(aq)/H2O(l)                           1   -2.2639e-09             0
+Alpha 18O O2(aq)/H2O(l)                           1   -2.2777e-09             0
 Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1   -5.6621e-12             0
+Alpha 18O HCO3-/H2O(l)                            1   -7.4385e-12             0
 Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
 Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1     -1.72e-09             0
+Alpha 18O CO3-2/H2O(l)                            1   -1.7817e-09             0
 Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
 Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
 Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
@@ -6151,16 +6179,16 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.989      Charge balance
-                                       pe  =  11.020      Adjusted to redox equilibrium
+                                       pe  =  11.044      Adjusted to redox equilibrium
                         Activity of water  =   0.998
                  Ionic strength (mol/kgw)  =   7.138e-03
                        Mass of water (kg)  =   9.971e-01
                  Total alkalinity (eq/kg)  =   4.902e-03
                        Total CO2 (mol/kg)  =   5.840e-03
                          Temperature (°C)  =  25.00
-                  Electrical balance (eq)  =   1.844e-13
+                  Electrical balance (eq)  =   5.395e-13
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
-                               Iterations  =  73
+                               Iterations  =  78 (179 overall)
                                   Total H  = 1.110126e+02
                                   Total O  = 5.540996e+01
 
@@ -6173,14 +6201,14 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
    OH-             1.063e-07   9.713e-08    -6.973    -7.013    -0.039     (0)  
    H2O             5.556e+01   9.980e-01     1.745    -0.001     0.000     18.07
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -122.673  -122.673     0.001     (0)  
+   CH4             0.000e+00   0.000e+00  -122.860  -122.859     0.001     (0)  
 C(4)          5.840e-03
    HCO3-           4.704e-03   4.303e-03    -2.328    -2.366    -0.039     (0)  
    CO2             9.958e-04   9.975e-04    -3.002    -3.001     0.001     (0)  
    CaHCO3+         9.932e-05   9.111e-05    -4.003    -4.040    -0.037     (0)  
    HCO2[18O]-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    HC[18O]O2-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
+   HCO[18O]O-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    CaCO3           5.461e-06   5.470e-06    -5.263    -5.262     0.001     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CO3-2           2.801e-06   1.962e-06    -5.553    -5.707    -0.155     (0)  
@@ -6188,9 +6216,9 @@ C(4)          5.840e-03
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaCO2[18O]      3.269e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
+   HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HCO[18O]2-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HC[18O]2O-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
-   HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    CO2[18O]-2      1.677e-08   1.175e-08    -7.776    -7.930    -0.155     (0)  
 Ca            2.451e-03
    Ca+2            2.345e-03   1.659e-03    -2.630    -2.780    -0.150     (0)  
@@ -6198,81 +6226,81 @@ Ca            2.451e-03
    CaCO3           5.461e-06   5.470e-06    -5.263    -5.262     0.001     (0)  
    CaH[13C]O3+     1.107e-06   1.016e-06    -5.956    -5.993    -0.037     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    Ca[13C]O3       6.078e-08   6.088e-08    -7.216    -7.216     0.001     (0)  
    CaCO2[18O]      3.269e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-H(0)          1.363e-39
-   H2              6.814e-40   6.825e-40   -39.167   -39.166     0.001     (0)  
-O(0)          1.787e-14
-   O2              8.897e-15   8.912e-15   -14.051   -14.050     0.001     (0)  
-   O[18O]          3.550e-17   3.556e-17   -16.450   -16.449     0.001     (0)  
+H(0)          1.224e-39
+   H2              6.120e-40   6.130e-40   -39.213   -39.213     0.001     (0)  
+O(0)          2.215e-14
+   O2              1.103e-14   1.105e-14   -13.957   -13.957     0.001     (0)  
+   O[18O]          4.402e-17   4.409e-17   -16.356   -16.356     0.001     (0)  
 [13C](-4)     0.000e+00
-   [13C]H4         0.000e+00   0.000e+00  -124.630  -124.629     0.001     (0)  
+   [13C]H4         0.000e+00   0.000e+00  -124.817  -124.816     0.001     (0)  
 [13C](4)      6.500e-05
    H[13C]O3-       5.243e-05   4.797e-05    -4.280    -4.319    -0.039     (0)  
    [13C]O2         1.100e-05   1.102e-05    -4.958    -4.958     0.001     (0)  
    CaH[13C]O3+     1.107e-06   1.016e-06    -5.956    -5.993    -0.037     (0)  
    H[13C]O2[18O]-   1.046e-07   9.570e-08    -6.980    -7.019    -0.039     (0)  
-   H[13C]O[18O]O-   1.046e-07   9.570e-08    -6.980    -7.019    -0.039     (0)  
    H[13C][18O]O2-   1.046e-07   9.570e-08    -6.980    -7.019    -0.039     (0)  
+   H[13C]O[18O]O-   1.046e-07   9.570e-08    -6.980    -7.019    -0.039     (0)  
    Ca[13C]O3       6.078e-08   6.088e-08    -7.216    -7.216     0.001     (0)  
    [13C]O[18O]     4.576e-08   4.584e-08    -7.340    -7.339     0.001     (0)  
    [13C]O3-2       3.118e-08   2.184e-08    -7.506    -7.661    -0.155     (0)  
-   CaH[13C]O2[18O]+   2.209e-09   2.026e-09    -8.656    -8.693    -0.037     (0)  
    CaH[13C]O[18O]O+   2.209e-09   2.026e-09    -8.656    -8.693    -0.037     (0)  
    CaH[13C][18O]O2+   2.209e-09   2.026e-09    -8.656    -8.693    -0.037     (0)  
+   CaH[13C]O2[18O]+   2.209e-09   2.026e-09    -8.656    -8.693    -0.037     (0)  
    Ca[13C]O2[18O]   3.638e-10   3.644e-10    -9.439    -9.438     0.001     (0)  
-   H[13C]O[18O]2-   2.087e-10   1.909e-10    -9.680    -9.719    -0.039     (0)  
-   H[13C][18O]2O-   2.087e-10   1.909e-10    -9.680    -9.719    -0.039     (0)  
    H[13C][18O]O[18O]-   2.087e-10   1.909e-10    -9.680    -9.719    -0.039     (0)  
+   H[13C][18O]2O-   2.087e-10   1.909e-10    -9.680    -9.719    -0.039     (0)  
+   H[13C]O[18O]2-   2.087e-10   1.909e-10    -9.680    -9.719    -0.039     (0)  
    [13C]O2[18O]-2   1.866e-10   1.307e-10    -9.729    -9.884    -0.155     (0)  
 [14C](-4)     0.000e+00
-   [14C]H4         0.000e+00   0.000e+00  -135.447  -135.446     0.001     (0)  
+   [14C]H4         0.000e+00   0.000e+00  -135.634  -135.633     0.001     (0)  
 [14C](4)      9.972e-16
    H[14C]O3-       8.055e-16   7.369e-16   -15.094   -15.133    -0.039     (0)  
    [14C]O2         1.676e-16   1.679e-16   -15.776   -15.775     0.001     (0)  
    CaH[14C]O3+     1.701e-17   1.560e-17   -16.769   -16.807    -0.037     (0)  
-   H[14C]O2[18O]-   1.607e-18   1.470e-18   -17.794   -17.833    -0.039     (0)  
-   H[14C]O[18O]O-   1.607e-18   1.470e-18   -17.794   -17.833    -0.039     (0)  
    H[14C][18O]O2-   1.607e-18   1.470e-18   -17.794   -17.833    -0.039     (0)  
+   H[14C]O[18O]O-   1.607e-18   1.470e-18   -17.794   -17.833    -0.039     (0)  
+   H[14C]O2[18O]-   1.607e-18   1.470e-18   -17.794   -17.833    -0.039     (0)  
    Ca[14C]O3       9.325e-19   9.340e-19   -18.030   -18.030     0.001     (0)  
    [14C]O[18O]     6.970e-19   6.981e-19   -18.157   -18.156     0.001     (0)  
    [14C]O3-2       4.783e-19   3.351e-19   -18.320   -18.475    -0.155     (0)  
    CaH[14C]O2[18O]+   3.394e-20   3.113e-20   -19.469   -19.507    -0.037     (0)  
-   CaH[14C]O[18O]O+   3.394e-20   3.113e-20   -19.469   -19.507    -0.037     (0)  
    CaH[14C][18O]O2+   3.394e-20   3.113e-20   -19.469   -19.507    -0.037     (0)  
+   CaH[14C]O[18O]O+   3.394e-20   3.113e-20   -19.469   -19.507    -0.037     (0)  
    Ca[14C]O2[18O]   5.581e-21   5.590e-21   -20.253   -20.253     0.001     (0)  
+   H[14C][18O]O[18O]-   3.206e-21   2.934e-21   -20.494   -20.533    -0.039     (0)  
    H[14C]O[18O]2-   3.206e-21   2.934e-21   -20.494   -20.533    -0.039     (0)  
    H[14C][18O]2O-   3.206e-21   2.934e-21   -20.494   -20.533    -0.039     (0)  
-   H[14C][18O]O[18O]-   3.206e-21   2.934e-21   -20.494   -20.533    -0.039     (0)  
    [14C]O2[18O]-2   2.863e-21   2.006e-21   -20.543   -20.698    -0.155     (0)  
 [18O](-2)     1.109e-01
    H2[18O]         1.108e-01   1.991e-03    -0.955    -2.701    -1.746     (0)  
    HCO2[18O]-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    HC[18O]O2-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
+   HCO[18O]O-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-[18O](0)      3.557e-17
-   O[18O]          3.550e-17   3.556e-17   -16.450   -16.449     0.001     (0)  
-   [18O]2          3.542e-20   3.548e-20   -19.451   -19.450     0.001     (0)  
+[18O](0)      4.411e-17
+   O[18O]          4.402e-17   4.409e-17   -16.356   -16.356     0.001     (0)  
+   [18O]2          4.391e-20   4.399e-20   -19.357   -19.357     0.001     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
   [13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
-  [13C]H4(g)     -121.77   -124.63   -2.86  [13C]H4
+  [13C]H4(g)     -121.96   -124.82   -2.86  [13C]H4
   [13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
   [13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
   [14C][18O]2(g)  -19.67    -21.18   -1.50  [14C][18O]2
-  [14C]H4(g)     -132.59   -135.45   -2.86  [14C]H4
+  [14C]H4(g)     -132.77   -135.63   -2.86  [14C]H4
   [14C]O2(g)      -14.31    -15.77   -1.47  [14C]O2
   [14C]O[18O](g)  -16.69    -18.48   -1.79  [14C]O[18O]
-  [18O]2(g)       -17.16    -19.45   -2.29  [18O]2
+  [18O]2(g)       -17.07    -19.36   -2.29  [18O]2
   C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
   Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
   Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
@@ -6286,14 +6314,14 @@ O(0)          1.787e-14
   CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
   CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
   Calcite          -0.01     -8.49   -8.48  CaCO3
-  CH4(g)         -119.81   -122.67   -2.86  CH4
+  CH4(g)         -120.00   -122.86   -2.86  CH4
   CO2(g)           -1.53     -3.00   -1.47  CO2
   CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-  H2(g)           -36.02    -39.17   -3.15  H2
+  H2(g)           -36.06    -39.21   -3.15  H2
   H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
   H2O(g)           -1.51     -0.00    1.51  H2O
-  O2(g)           -11.16    -14.05   -2.89  O2
-  O[18O](g)       -13.86    -16.75   -2.89  O[18O]
+  O2(g)           -11.06    -13.96   -2.89  O2
+  O[18O](g)       -13.76    -16.66   -2.89  O[18O]
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -6317,12 +6345,6 @@ Beginning of batch-reaction calculations.
 
 Reaction step 1.
 
-WARNING: Maximum iterations exceeded, 100
-
-WARNING: Numerical method failed with this set of convergence parameters.
-
-WARNING: Trying reduced tolerance 1e-16 ...
-
 Using solution 1.	Solution after simulation 29.
 Using solid solution assemblage 1.	With [14C]
 Using reaction 1.	
@@ -6406,12 +6428,12 @@ Calcite                                     5.00e-04
 
 Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
 Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
-Alpha 18O O2(aq)/H2O(l)                           1   -2.2684e-09             0
+Alpha 18O O2(aq)/H2O(l)                           1   -2.2504e-09             0
 Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1   -1.7764e-12             0
+Alpha 18O HCO3-/H2O(l)                            1   -4.3299e-12             0
 Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
 Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1    -1.663e-09             0
+Alpha 18O CO3-2/H2O(l)                            1   -1.5867e-09             0
 Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
 Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
 Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
@@ -6431,16 +6453,16 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.989      Charge balance
-                                       pe  =  10.972      Adjusted to redox equilibrium
+                                       pe  =  10.751      Adjusted to redox equilibrium
                         Activity of water  =   0.998
                  Ionic strength (mol/kgw)  =   7.138e-03
                        Mass of water (kg)  =   9.971e-01
                  Total alkalinity (eq/kg)  =   4.902e-03
                        Total CO2 (mol/kg)  =   5.840e-03
                          Temperature (°C)  =  25.00
-                  Electrical balance (eq)  =   1.843e-13
+                  Electrical balance (eq)  =   5.395e-13
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
-                               Iterations  = 112 (213 overall)
+                               Iterations  =  70
                                   Total H  = 1.110126e+02
                                   Total O  = 5.540996e+01
 
@@ -6453,24 +6475,24 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
    OH-             1.063e-07   9.713e-08    -6.973    -7.013    -0.039     (0)  
    H2O             5.556e+01   9.980e-01     1.745    -0.001     0.000     18.07
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -122.285  -122.284     0.001     (0)  
+   CH4             0.000e+00   0.000e+00  -120.523  -120.522     0.001     (0)  
 C(4)          5.840e-03
    HCO3-           4.704e-03   4.303e-03    -2.328    -2.366    -0.039     (0)  
    CO2             9.958e-04   9.975e-04    -3.002    -3.001     0.001     (0)  
    CaHCO3+         9.932e-05   9.111e-05    -4.003    -4.040    -0.037     (0)  
-   HCO2[18O]-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    HC[18O]O2-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
+   HCO[18O]O-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
+   HCO2[18O]-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    CaCO3           5.461e-06   5.470e-06    -5.263    -5.262     0.001     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CO3-2           2.801e-06   1.962e-06    -5.553    -5.707    -0.155     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
+   HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HCO[18O]2-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HC[18O]2O-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
-   HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    CO2[18O]-2      1.677e-08   1.175e-08    -7.776    -7.930    -0.155     (0)  
 Ca            2.451e-03
    Ca+2            2.345e-03   1.659e-03    -2.630    -2.780    -0.150     (0)  
@@ -6478,50 +6500,50 @@ Ca            2.451e-03
    CaCO3           5.461e-06   5.470e-06    -5.263    -5.262     0.001     (0)  
    CaH[13C]O3+     1.107e-06   1.016e-06    -5.956    -5.993    -0.037     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    Ca[13C]O3       6.080e-08   6.090e-08    -7.216    -7.215     0.001     (0)  
    CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-H(0)          1.704e-39
-   H2              8.522e-40   8.536e-40   -39.069   -39.069     0.001     (0)  
-O(0)          1.142e-14
-   O2              5.689e-15   5.698e-15   -14.245   -14.244     0.001     (0)  
-   O[18O]          2.270e-17   2.274e-17   -16.644   -16.643     0.001     (0)  
+H(0)          4.699e-39
+   H2              2.349e-39   2.353e-39   -38.629   -38.628     0.001     (0)  
+O(0)          1.503e-15
+   O2              7.485e-16   7.497e-16   -15.126   -15.125     0.001     (0)  
+   O[18O]          2.987e-18   2.992e-18   -17.525   -17.524     0.001     (0)  
 [13C](-4)     0.000e+00
-   [13C]H4         0.000e+00   0.000e+00  -124.241  -124.241     0.001     (0)  
+   [13C]H4         0.000e+00   0.000e+00  -122.480  -122.479     0.001     (0)  
 [13C](4)      6.502e-05
    H[13C]O3-       5.244e-05   4.798e-05    -4.280    -4.319    -0.039     (0)  
    [13C]O2         1.101e-05   1.103e-05    -4.958    -4.958     0.001     (0)  
    CaH[13C]O3+     1.107e-06   1.016e-06    -5.956    -5.993    -0.037     (0)  
-   H[13C]O2[18O]-   1.046e-07   9.573e-08    -6.980    -7.019    -0.039     (0)  
-   H[13C]O[18O]O-   1.046e-07   9.573e-08    -6.980    -7.019    -0.039     (0)  
    H[13C][18O]O2-   1.046e-07   9.573e-08    -6.980    -7.019    -0.039     (0)  
+   H[13C]O[18O]O-   1.046e-07   9.573e-08    -6.980    -7.019    -0.039     (0)  
+   H[13C]O2[18O]-   1.046e-07   9.573e-08    -6.980    -7.019    -0.039     (0)  
    Ca[13C]O3       6.080e-08   6.090e-08    -7.216    -7.215     0.001     (0)  
    [13C]O[18O]     4.577e-08   4.585e-08    -7.339    -7.339     0.001     (0)  
    [13C]O3-2       3.119e-08   2.185e-08    -7.506    -7.661    -0.155     (0)  
+   CaH[13C][18O]O2+   2.210e-09   2.027e-09    -8.656    -8.693    -0.037     (0)  
    CaH[13C]O2[18O]+   2.210e-09   2.027e-09    -8.656    -8.693    -0.037     (0)  
    CaH[13C]O[18O]O+   2.210e-09   2.027e-09    -8.656    -8.693    -0.037     (0)  
-   CaH[13C][18O]O2+   2.210e-09   2.027e-09    -8.656    -8.693    -0.037     (0)  
    Ca[13C]O2[18O]   3.639e-10   3.645e-10    -9.439    -9.438     0.001     (0)  
-   H[13C]O[18O]2-   2.088e-10   1.910e-10    -9.680    -9.719    -0.039     (0)  
-   H[13C][18O]2O-   2.088e-10   1.910e-10    -9.680    -9.719    -0.039     (0)  
    H[13C][18O]O[18O]-   2.088e-10   1.910e-10    -9.680    -9.719    -0.039     (0)  
+   H[13C][18O]2O-   2.088e-10   1.910e-10    -9.680    -9.719    -0.039     (0)  
+   H[13C]O[18O]2-   2.088e-10   1.910e-10    -9.680    -9.719    -0.039     (0)  
    [13C]O2[18O]-2   1.867e-10   1.308e-10    -9.729    -9.883    -0.155     (0)  
 [14C](-4)     0.000e+00
-   [14C]H4         0.000e+00   0.000e+00  -135.094  -135.094     0.001     (0)  
+   [14C]H4         0.000e+00   0.000e+00  -133.333  -133.332     0.001     (0)  
 [14C](4)      9.186e-16
    H[14C]O3-       7.420e-16   6.789e-16   -15.130   -15.168    -0.039     (0)  
    [14C]O2         1.544e-16   1.547e-16   -15.811   -15.811     0.001     (0)  
    CaH[14C]O3+     1.567e-17   1.437e-17   -16.805   -16.842    -0.037     (0)  
-   H[14C]O2[18O]-   1.481e-18   1.354e-18   -17.830   -17.868    -0.039     (0)  
-   H[14C]O[18O]O-   1.481e-18   1.354e-18   -17.830   -17.868    -0.039     (0)  
    H[14C][18O]O2-   1.481e-18   1.354e-18   -17.830   -17.868    -0.039     (0)  
+   H[14C]O[18O]O-   1.481e-18   1.354e-18   -17.830   -17.868    -0.039     (0)  
+   H[14C]O2[18O]-   1.481e-18   1.354e-18   -17.830   -17.868    -0.039     (0)  
    Ca[14C]O3       8.590e-19   8.604e-19   -18.066   -18.065     0.001     (0)  
    [14C]O[18O]     6.421e-19   6.431e-19   -18.192   -18.192     0.001     (0)  
    [14C]O3-2       4.407e-19   3.087e-19   -18.356   -18.510    -0.155     (0)  
    CaH[14C]O2[18O]+   3.126e-20   2.868e-20   -19.505   -19.542    -0.037     (0)  
-   CaH[14C]O[18O]O+   3.126e-20   2.868e-20   -19.505   -19.542    -0.037     (0)  
    CaH[14C][18O]O2+   3.126e-20   2.868e-20   -19.505   -19.542    -0.037     (0)  
+   CaH[14C]O[18O]O+   3.126e-20   2.868e-20   -19.505   -19.542    -0.037     (0)  
    Ca[14C]O2[18O]   5.142e-21   5.150e-21   -20.289   -20.288     0.001     (0)  
    H[14C]O[18O]2-   2.954e-21   2.702e-21   -20.530   -20.568    -0.039     (0)  
    H[14C][18O]2O-   2.954e-21   2.702e-21   -20.530   -20.568    -0.039     (0)  
@@ -6530,29 +6552,29 @@ O(0)          1.142e-14
 [18O](-2)     1.109e-01
    H2[18O]         1.108e-01   1.991e-03    -0.955    -2.701    -1.746     (0)  
    HCO2[18O]-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    HC[18O]O2-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
+   HCO[18O]O-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-[18O](0)      2.274e-17
-   O[18O]          2.270e-17   2.274e-17   -16.644   -16.643     0.001     (0)  
-   [18O]2          2.264e-20   2.268e-20   -19.645   -19.644     0.001     (0)  
+   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+[18O](0)      2.993e-18
+   O[18O]          2.987e-18   2.992e-18   -17.525   -17.524     0.001     (0)  
+   [18O]2          2.980e-21   2.984e-21   -20.526   -20.525     0.001     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
   [13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
-  [13C]H4(g)     -121.38   -124.24   -2.86  [13C]H4
+  [13C]H4(g)     -119.62   -122.48   -2.86  [13C]H4
   [13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
   [13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
   [14C][18O]2(g)  -19.71    -21.21   -1.50  [14C][18O]2
-  [14C]H4(g)     -132.23   -135.09   -2.86  [14C]H4
+  [14C]H4(g)     -130.47   -133.33   -2.86  [14C]H4
   [14C]O2(g)      -14.34    -15.81   -1.47  [14C]O2
   [14C]O[18O](g)  -16.72    -18.51   -1.79  [14C]O[18O]
-  [18O]2(g)       -17.35    -19.64   -2.29  [18O]2
+  [18O]2(g)       -18.23    -20.53   -2.29  [18O]2
   C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
   Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
   Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
@@ -6566,14 +6588,14 @@ O(0)          1.142e-14
   CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
   CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
   Calcite          -0.01     -8.49   -8.48  CaCO3
-  CH4(g)         -119.42   -122.28   -2.86  CH4
+  CH4(g)         -117.66   -120.52   -2.86  CH4
   CO2(g)           -1.53     -3.00   -1.47  CO2
   CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-  H2(g)           -35.92    -39.07   -3.15  H2
+  H2(g)           -35.48    -38.63   -3.15  H2
   H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
   H2O(g)           -1.51     -0.00    1.51  H2O
-  O2(g)           -11.35    -14.24   -2.89  O2
-  O[18O](g)       -14.05    -16.94   -2.89  O[18O]
+  O2(g)           -12.23    -15.13   -2.89  O2
+  O[18O](g)       -14.93    -17.83   -2.89  O[18O]
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -6658,6 +6680,7 @@ Calcite                                     5.00e-04
      R(18O) H2O(l)       	 1.99519e-03	        -4.9944  permil    
      R(18O) OH-          	 1.92122e-03	        -41.882  permil    
      R(18O) H3O+         	 2.04132e-03	         18.013  permil    
+     R(18O) O2(aq)       	 1.99519e-03	        -4.9944  permil    
      R(13C) CO2(aq)      	 1.10560e-02	        -11.109  permil    
      R(14C) CO2(aq)      	 1.42838e-13	         12.147  pmc       
      R(18O) CO2(aq)      	 2.07915e-03	         36.879  permil    
@@ -6667,8 +6690,6 @@ Calcite                                     5.00e-04
      R(18O) CO3-2        	 1.99519e-03	        -4.9944  permil    
      R(13C) CO3-2        	 1.11362e-02	         -3.937  permil    
      R(14C) CO3-2        	 1.44918e-13	         12.324  pmc       
-     R(13C) CH4(aq)      	 1.10560e-02	        -11.109  permil    
-     R(14C) CH4(aq)      	 1.42838e-13	         12.147  pmc       
      R(18O) Calcite      	 2.05263e-03	         23.652  permil    
      R(13C) Calcite      	 1.11743e-02	       -0.52978  permil    
      R(14C) Calcite      	 1.45911e-13	         12.409  pmc       
@@ -6681,15 +6702,14 @@ Calcite                                     5.00e-04
 
 Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
 Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
+Alpha 18O O2(aq)/H2O(l)                           1   -2.2877e-09             0
 Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1   -1.7764e-12             0
+Alpha 18O HCO3-/H2O(l)                            1    -4.996e-12             0
 Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
 Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1   -1.7228e-09             0
+Alpha 18O CO3-2/H2O(l)                            1   -1.7185e-09             0
 Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
 Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
-Alpha 13C CH4(aq)/CO2(aq)                         1    6.4393e-12             0
-Alpha 14C CH4(aq)/CO2(aq)                         1   -6.2172e-12             0
 Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
 Alpha 13C Calcite/CO2(aq)                    1.0107        10.641        10.641
 Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
@@ -6707,16 +6727,16 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.989      Charge balance
-                                       pe  =  -1.294      Adjusted to redox equilibrium
+                                       pe  =  10.739      Adjusted to redox equilibrium
                         Activity of water  =   0.998
                  Ionic strength (mol/kgw)  =   7.138e-03
                        Mass of water (kg)  =   9.971e-01
                  Total alkalinity (eq/kg)  =   4.902e-03
                        Total CO2 (mol/kg)  =   5.840e-03
                          Temperature (°C)  =  25.00
-                  Electrical balance (eq)  =   1.843e-13
+                  Electrical balance (eq)  =   5.395e-13
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
-                               Iterations  =  77
+                               Iterations  =  74
                                   Total H  = 1.110126e+02
                                   Total O  = 5.540996e+01
 
@@ -6728,14 +6748,14 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
    H3O+            1.111e-07   1.027e-07    -6.954    -6.989    -0.034      0.00
    OH-             1.063e-07   9.713e-08    -6.973    -7.013    -0.039     (0)  
    H2O             5.556e+01   9.980e-01     1.745    -0.001     0.000     18.07
-C(-4)         6.922e-25
-   CH4             6.922e-25   6.933e-25   -24.160   -24.159     0.001     (0)  
+C(-4)         0.000e+00
+   CH4             0.000e+00   0.000e+00  -120.427  -120.426     0.001     (0)  
 C(4)          5.840e-03
    HCO3-           4.704e-03   4.303e-03    -2.328    -2.366    -0.039     (0)  
    CO2             9.958e-04   9.975e-04    -3.002    -3.001     0.001     (0)  
    CaHCO3+         9.932e-05   9.111e-05    -4.003    -4.040    -0.037     (0)  
-   HCO2[18O]-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    HCO[18O]O-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
+   HCO2[18O]-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    HC[18O]O2-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    CaCO3           5.461e-06   5.470e-06    -5.263    -5.262     0.001     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
@@ -6744,9 +6764,9 @@ C(4)          5.840e-03
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
+   HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HCO[18O]2-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HC[18O]2O-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
-   HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    CO2[18O]-2      1.677e-08   1.175e-08    -7.776    -7.930    -0.155     (0)  
 Ca            2.451e-03
    Ca+2            2.345e-03   1.659e-03    -2.630    -2.780    -0.150     (0)  
@@ -6754,23 +6774,23 @@ Ca            2.451e-03
    CaCO3           5.461e-06   5.470e-06    -5.263    -5.262     0.001     (0)  
    CaH[13C]O3+     1.108e-06   1.016e-06    -5.956    -5.993    -0.037     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    Ca[13C]O3       6.081e-08   6.091e-08    -7.216    -7.215     0.001     (0)  
    CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-H(0)          5.792e-15
-   H2              2.896e-15   2.901e-15   -14.538   -14.537     0.001     (0)  
-O(0)          0.000e+00
-   O2              0.000e+00   0.000e+00   -63.307   -63.307     0.001     (0)  
-   O[18O]          0.000e+00   0.000e+00   -65.706   -65.706     0.001     (0)  
-[13C](-4)     7.653e-27
-   [13C]H4         7.653e-27   7.665e-27   -26.116   -26.115     0.001     (0)  
+H(0)          4.967e-39
+   H2              2.483e-39   2.488e-39   -38.605   -38.604     0.001     (0)  
+O(0)          1.345e-15
+   O2              6.699e-16   6.710e-16   -15.174   -15.173     0.001     (0)  
+   O[18O]          2.673e-18   2.677e-18   -17.573   -17.572     0.001     (0)  
+[13C](-4)     0.000e+00
+   [13C]H4         0.000e+00   0.000e+00  -122.383  -122.382     0.001     (0)  
 [13C](4)      6.503e-05
    H[13C]O3-       5.245e-05   4.799e-05    -4.280    -4.319    -0.039     (0)  
    [13C]O2         1.101e-05   1.103e-05    -4.958    -4.958     0.001     (0)  
    CaH[13C]O3+     1.108e-06   1.016e-06    -5.956    -5.993    -0.037     (0)  
-   H[13C]O2[18O]-   1.047e-07   9.575e-08    -6.980    -7.019    -0.039     (0)  
    H[13C]O[18O]O-   1.047e-07   9.575e-08    -6.980    -7.019    -0.039     (0)  
+   H[13C]O2[18O]-   1.047e-07   9.575e-08    -6.980    -7.019    -0.039     (0)  
    H[13C][18O]O2-   1.047e-07   9.575e-08    -6.980    -7.019    -0.039     (0)  
    Ca[13C]O3       6.081e-08   6.091e-08    -7.216    -7.215     0.001     (0)  
    [13C]O[18O]     4.578e-08   4.586e-08    -7.339    -7.339     0.001     (0)  
@@ -6779,56 +6799,56 @@ O(0)          0.000e+00
    CaH[13C]O[18O]O+   2.210e-09   2.027e-09    -8.656    -8.693    -0.037     (0)  
    CaH[13C][18O]O2+   2.210e-09   2.027e-09    -8.656    -8.693    -0.037     (0)  
    Ca[13C]O2[18O]   3.640e-10   3.646e-10    -9.439    -9.438     0.001     (0)  
-   H[13C]O[18O]2-   2.088e-10   1.910e-10    -9.680    -9.719    -0.039     (0)  
-   H[13C][18O]2O-   2.088e-10   1.910e-10    -9.680    -9.719    -0.039     (0)  
    H[13C][18O]O[18O]-   2.088e-10   1.910e-10    -9.680    -9.719    -0.039     (0)  
+   H[13C][18O]2O-   2.088e-10   1.910e-10    -9.680    -9.719    -0.039     (0)  
+   H[13C]O[18O]2-   2.088e-10   1.910e-10    -9.680    -9.719    -0.039     (0)  
    [13C]O2[18O]-2   1.867e-10   1.308e-10    -9.729    -9.883    -0.155     (0)  
-[14C](-4)     9.887e-38
-   [14C]H4         9.887e-38   9.903e-38   -37.005   -37.004     0.001     (0)  
+[14C](-4)     0.000e+00
+   [14C]H4         0.000e+00   0.000e+00  -133.272  -133.271     0.001     (0)  
 [14C](4)      8.462e-16
    H[14C]O3-       6.836e-16   6.254e-16   -15.165   -15.204    -0.039     (0)  
    [14C]O2         1.422e-16   1.425e-16   -15.847   -15.846     0.001     (0)  
    CaH[14C]O3+     1.444e-17   1.324e-17   -16.841   -16.878    -0.037     (0)  
-   H[14C]O2[18O]-   1.364e-18   1.248e-18   -17.865   -17.904    -0.039     (0)  
-   H[14C]O[18O]O-   1.364e-18   1.248e-18   -17.865   -17.904    -0.039     (0)  
    H[14C][18O]O2-   1.364e-18   1.248e-18   -17.865   -17.904    -0.039     (0)  
+   H[14C]O[18O]O-   1.364e-18   1.248e-18   -17.865   -17.904    -0.039     (0)  
+   H[14C]O2[18O]-   1.364e-18   1.248e-18   -17.865   -17.904    -0.039     (0)  
    Ca[14C]O3       7.913e-19   7.926e-19   -18.102   -18.101     0.001     (0)  
    [14C]O[18O]     5.915e-19   5.925e-19   -18.228   -18.227     0.001     (0)  
    [14C]O3-2       4.059e-19   2.844e-19   -18.392   -18.546    -0.155     (0)  
    CaH[14C]O2[18O]+   2.880e-20   2.642e-20   -19.541   -19.578    -0.037     (0)  
-   CaH[14C]O[18O]O+   2.880e-20   2.642e-20   -19.541   -19.578    -0.037     (0)  
    CaH[14C][18O]O2+   2.880e-20   2.642e-20   -19.541   -19.578    -0.037     (0)  
+   CaH[14C]O[18O]O+   2.880e-20   2.642e-20   -19.541   -19.578    -0.037     (0)  
    Ca[14C]O2[18O]   4.737e-21   4.744e-21   -20.325   -20.324     0.001     (0)  
-   H[14C]O[18O]2-   2.721e-21   2.490e-21   -20.565   -20.604    -0.039     (0)  
    H[14C][18O]2O-   2.721e-21   2.490e-21   -20.565   -20.604    -0.039     (0)  
    H[14C][18O]O[18O]-   2.721e-21   2.490e-21   -20.565   -20.604    -0.039     (0)  
+   H[14C]O[18O]2-   2.721e-21   2.490e-21   -20.565   -20.604    -0.039     (0)  
    [14C]O2[18O]-2   2.430e-21   1.702e-21   -20.614   -20.769    -0.155     (0)  
 [18O](-2)     1.109e-01
    H2[18O]         1.108e-01   1.991e-03    -0.955    -2.701    -1.746     (0)  
    HCO2[18O]-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    HC[18O]O2-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
+   HCO[18O]O-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-[18O](0)      0.000e+00
-   O[18O]          0.000e+00   0.000e+00   -65.706   -65.706     0.001     (0)  
-   [18O]2          0.000e+00   0.000e+00   -68.708   -68.707     0.001     (0)  
+[18O](0)      2.678e-18
+   O[18O]          2.673e-18   2.677e-18   -17.573   -17.572     0.001     (0)  
+   [18O]2          2.667e-21   2.671e-21   -20.574   -20.573     0.001     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
   [13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
-  [13C]H4(g)      -23.26    -26.12   -2.86  [13C]H4
+  [13C]H4(g)     -119.52   -122.38   -2.86  [13C]H4
   [13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
   [13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
   [14C][18O]2(g)  -19.74    -21.25   -1.50  [14C][18O]2
-  [14C]H4(g)      -34.14    -37.00   -2.86  [14C]H4
+  [14C]H4(g)     -130.41   -133.27   -2.86  [14C]H4
   [14C]O2(g)      -14.38    -15.85   -1.47  [14C]O2
   [14C]O[18O](g)  -16.76    -18.55   -1.79  [14C]O[18O]
-  [18O]2(g)       -66.42    -68.71   -2.29  [18O]2
+  [18O]2(g)       -18.28    -20.57   -2.29  [18O]2
   C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
   Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
   Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
@@ -6842,14 +6862,14 @@ O(0)          0.000e+00
   CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
   CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
   Calcite          -0.01     -8.49   -8.48  CaCO3
-  CH4(g)          -21.30    -24.16   -2.86  CH4
+  CH4(g)         -117.57   -120.43   -2.86  CH4
   CO2(g)           -1.53     -3.00   -1.47  CO2
   CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-  H2(g)           -11.39    -14.54   -3.15  H2
+  H2(g)           -35.45    -38.60   -3.15  H2
   H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
   H2O(g)           -1.51     -0.00    1.51  H2O
-  O2(g)           -60.41    -63.31   -2.89  O2
-  O[18O](g)       -63.11    -66.01   -2.89  O[18O]
+  O2(g)           -12.28    -15.17   -2.89  O2
+  O[18O](g)       -14.98    -17.87   -2.89  O[18O]
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -6873,12 +6893,6 @@ Beginning of batch-reaction calculations.
 
 Reaction step 1.
 
-WARNING: Maximum iterations exceeded, 100
-
-WARNING: Numerical method failed with this set of convergence parameters.
-
-WARNING: Trying reduced tolerance 1e-16 ...
-
 Using solution 1.	Solution after simulation 31.
 Using solid solution assemblage 1.	With [14C]
 Using reaction 1.	
@@ -6964,14 +6978,14 @@ Calcite                                     5.00e-04
 Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
 Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
 Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1   -4.5519e-12             0
+Alpha 18O HCO3-/H2O(l)                            1   -3.6637e-12             0
 Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
 Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1   -1.5865e-09             0
+Alpha 18O CO3-2/H2O(l)                            1   -1.5808e-09             0
 Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
 Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
-Alpha 13C CH4(aq)/CO2(aq)                         1   -7.3275e-12             0
-Alpha 14C CH4(aq)/CO2(aq)                         1   -7.1054e-12             0
+Alpha 13C CH4(aq)/CO2(aq)                         1   -1.0325e-11             0
+Alpha 14C CH4(aq)/CO2(aq)                         1   -6.1062e-12             0
 Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
 Alpha 13C Calcite/CO2(aq)                    1.0107        10.641        10.641
 Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
@@ -6989,16 +7003,16 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.989      Charge balance
-                                       pe  =  -1.706      Adjusted to redox equilibrium
+                                       pe  =  -1.504      Adjusted to redox equilibrium
                         Activity of water  =   0.998
                  Ionic strength (mol/kgw)  =   7.138e-03
                        Mass of water (kg)  =   9.971e-01
                  Total alkalinity (eq/kg)  =   4.902e-03
                        Total CO2 (mol/kg)  =   5.840e-03
                          Temperature (°C)  =  25.00
-                  Electrical balance (eq)  =   1.843e-13
+                  Electrical balance (eq)  =   5.396e-13
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
-                               Iterations  =  86 (187 overall)
+                               Iterations  =  77
                                   Total H  = 1.110126e+02
                                   Total O  = 5.540996e+01
 
@@ -7010,25 +7024,25 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
    H3O+            1.111e-07   1.027e-07    -6.954    -6.989    -0.034      0.00
    OH-             1.063e-07   9.713e-08    -6.973    -7.013    -0.039     (0)  
    H2O             5.556e+01   9.980e-01     1.745    -0.001     0.000     18.07
-C(-4)         1.370e-21
-   CH4             1.370e-21   1.373e-21   -20.863   -20.862     0.001     (0)  
+C(-4)         3.301e-23
+   CH4             3.301e-23   3.306e-23   -22.481   -22.481     0.001     (0)  
 C(4)          5.840e-03
    HCO3-           4.704e-03   4.303e-03    -2.328    -2.366    -0.039     (0)  
    CO2             9.958e-04   9.974e-04    -3.002    -3.001     0.001     (0)  
    CaHCO3+         9.932e-05   9.111e-05    -4.003    -4.040    -0.037     (0)  
    HCO2[18O]-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    HC[18O]O2-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
+   HCO[18O]O-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    CaCO3           5.461e-06   5.470e-06    -5.263    -5.262     0.001     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CO3-2           2.801e-06   1.962e-06    -5.553    -5.707    -0.155     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
+   HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HCO[18O]2-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HC[18O]2O-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
-   HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    CO2[18O]-2      1.677e-08   1.175e-08    -7.776    -7.930    -0.155     (0)  
 Ca            2.451e-03
    Ca+2            2.345e-03   1.659e-03    -2.630    -2.780    -0.150     (0)  
@@ -7036,81 +7050,81 @@ Ca            2.451e-03
    CaCO3           5.461e-06   5.470e-06    -5.263    -5.262     0.001     (0)  
    CaH[13C]O3+     1.108e-06   1.016e-06    -5.955    -5.993    -0.037     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    Ca[13C]O3       6.082e-08   6.092e-08    -7.216    -7.215     0.001     (0)  
    CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-H(0)          3.863e-14
-   H2              1.932e-14   1.935e-14   -13.714   -13.713     0.001     (0)  
+H(0)          1.522e-14
+   H2              7.610e-15   7.622e-15   -14.119   -14.118     0.001     (0)  
 O(0)          0.000e+00
-   O2              0.000e+00   0.000e+00   -64.956   -64.955     0.001     (0)  
-   O[18O]          0.000e+00   0.000e+00   -67.355   -67.354     0.001     (0)  
-[13C](-4)     1.515e-23
-   [13C]H4         1.515e-23   1.518e-23   -22.819   -22.819     0.001     (0)  
+   O2              0.000e+00   0.000e+00   -64.147   -64.146     0.001     (0)  
+   O[18O]          0.000e+00   0.000e+00   -66.546   -66.545     0.001     (0)  
+[13C](-4)     3.650e-25
+   [13C]H4         3.650e-25   3.656e-25   -24.438   -24.437     0.001     (0)  
 [13C](4)      6.505e-05
    H[13C]O3-       5.247e-05   4.800e-05    -4.280    -4.319    -0.039     (0)  
    [13C]O2         1.101e-05   1.103e-05    -4.958    -4.957     0.001     (0)  
    CaH[13C]O3+     1.108e-06   1.016e-06    -5.955    -5.993    -0.037     (0)  
    H[13C]O2[18O]-   1.047e-07   9.577e-08    -6.980    -7.019    -0.039     (0)  
-   H[13C]O[18O]O-   1.047e-07   9.577e-08    -6.980    -7.019    -0.039     (0)  
    H[13C][18O]O2-   1.047e-07   9.577e-08    -6.980    -7.019    -0.039     (0)  
+   H[13C]O[18O]O-   1.047e-07   9.577e-08    -6.980    -7.019    -0.039     (0)  
    Ca[13C]O3       6.082e-08   6.092e-08    -7.216    -7.215     0.001     (0)  
    [13C]O[18O]     4.579e-08   4.587e-08    -7.339    -7.339     0.001     (0)  
    [13C]O3-2       3.120e-08   2.186e-08    -7.506    -7.660    -0.155     (0)  
-   CaH[13C]O2[18O]+   2.210e-09   2.028e-09    -8.656    -8.693    -0.037     (0)  
    CaH[13C]O[18O]O+   2.210e-09   2.028e-09    -8.656    -8.693    -0.037     (0)  
    CaH[13C][18O]O2+   2.210e-09   2.028e-09    -8.656    -8.693    -0.037     (0)  
+   CaH[13C]O2[18O]+   2.210e-09   2.028e-09    -8.656    -8.693    -0.037     (0)  
    Ca[13C]O2[18O]   3.641e-10   3.647e-10    -9.439    -9.438     0.001     (0)  
-   H[13C]O[18O]2-   2.089e-10   1.911e-10    -9.680    -9.719    -0.039     (0)  
-   H[13C][18O]2O-   2.089e-10   1.911e-10    -9.680    -9.719    -0.039     (0)  
    H[13C][18O]O[18O]-   2.089e-10   1.911e-10    -9.680    -9.719    -0.039     (0)  
+   H[13C][18O]2O-   2.089e-10   1.911e-10    -9.680    -9.719    -0.039     (0)  
+   H[13C]O[18O]2-   2.089e-10   1.911e-10    -9.680    -9.719    -0.039     (0)  
    [13C]O2[18O]-2   1.868e-10   1.308e-10    -9.729    -9.883    -0.155     (0)  
-[14C](-4)     1.803e-34
-   [14C]H4         1.803e-34   1.806e-34   -33.744   -33.743     0.001     (0)  
+[14C](-4)     4.343e-36
+   [14C]H4         4.343e-36   4.350e-36   -35.362   -35.361     0.001     (0)  
 [14C](4)      7.796e-16
    H[14C]O3-       6.297e-16   5.761e-16   -15.201   -15.239    -0.039     (0)  
    [14C]O2         1.310e-16   1.313e-16   -15.883   -15.882     0.001     (0)  
    CaH[14C]O3+     1.330e-17   1.220e-17   -16.876   -16.914    -0.037     (0)  
-   H[14C]O2[18O]-   1.256e-18   1.149e-18   -17.901   -17.939    -0.039     (0)  
-   H[14C]O[18O]O-   1.256e-18   1.149e-18   -17.901   -17.939    -0.039     (0)  
    H[14C][18O]O2-   1.256e-18   1.149e-18   -17.901   -17.939    -0.039     (0)  
+   H[14C]O[18O]O-   1.256e-18   1.149e-18   -17.901   -17.939    -0.039     (0)  
+   H[14C]O2[18O]-   1.256e-18   1.149e-18   -17.901   -17.939    -0.039     (0)  
    Ca[14C]O3       7.290e-19   7.302e-19   -18.137   -18.137     0.001     (0)  
    [14C]O[18O]     5.449e-19   5.458e-19   -18.264   -18.263     0.001     (0)  
    [14C]O3-2       3.740e-19   2.620e-19   -18.427   -18.582    -0.155     (0)  
    CaH[14C]O2[18O]+   2.653e-20   2.434e-20   -19.576   -19.614    -0.037     (0)  
-   CaH[14C]O[18O]O+   2.653e-20   2.434e-20   -19.576   -19.614    -0.037     (0)  
    CaH[14C][18O]O2+   2.653e-20   2.434e-20   -19.576   -19.614    -0.037     (0)  
+   CaH[14C]O[18O]O+   2.653e-20   2.434e-20   -19.576   -19.614    -0.037     (0)  
    Ca[14C]O2[18O]   4.364e-21   4.371e-21   -20.360   -20.359     0.001     (0)  
+   H[14C][18O]O[18O]-   2.507e-21   2.293e-21   -20.601   -20.640    -0.039     (0)  
    H[14C]O[18O]2-   2.507e-21   2.293e-21   -20.601   -20.640    -0.039     (0)  
    H[14C][18O]2O-   2.507e-21   2.293e-21   -20.601   -20.640    -0.039     (0)  
-   H[14C][18O]O[18O]-   2.507e-21   2.293e-21   -20.601   -20.640    -0.039     (0)  
    [14C]O2[18O]-2   2.238e-21   1.568e-21   -20.650   -20.805    -0.155     (0)  
 [18O](-2)     1.109e-01
    H2[18O]         1.108e-01   1.991e-03    -0.955    -2.701    -1.746     (0)  
    HCO2[18O]-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    HC[18O]O2-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
+   HCO[18O]O-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
 [18O](0)      0.000e+00
-   O[18O]          0.000e+00   0.000e+00   -67.355   -67.354     0.001     (0)  
-   [18O]2          0.000e+00   0.000e+00   -70.356   -70.355     0.001     (0)  
+   O[18O]          0.000e+00   0.000e+00   -66.546   -66.545     0.001     (0)  
+   [18O]2          0.000e+00   0.000e+00   -69.547   -69.546     0.001     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
   [13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
-  [13C]H4(g)      -19.96    -22.82   -2.86  [13C]H4
+  [13C]H4(g)      -21.58    -24.44   -2.86  [13C]H4
   [13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
   [13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
   [14C][18O]2(g)  -19.78    -21.28   -1.50  [14C][18O]2
-  [14C]H4(g)      -30.88    -33.74   -2.86  [14C]H4
+  [14C]H4(g)      -32.50    -35.36   -2.86  [14C]H4
   [14C]O2(g)      -14.41    -15.88   -1.47  [14C]O2
   [14C]O[18O](g)  -16.79    -18.58   -1.79  [14C]O[18O]
-  [18O]2(g)       -68.06    -70.36   -2.29  [18O]2
+  [18O]2(g)       -67.26    -69.55   -2.29  [18O]2
   C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
   Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
   Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
@@ -7124,14 +7138,14 @@ O(0)          0.000e+00
   CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
   CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
   Calcite          -0.01     -8.49   -8.48  CaCO3
-  CH4(g)          -18.00    -20.86   -2.86  CH4
+  CH4(g)          -19.62    -22.48   -2.86  CH4
   CO2(g)           -1.53     -3.00   -1.47  CO2
   CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-  H2(g)           -10.56    -13.71   -3.15  H2
+  H2(g)           -10.97    -14.12   -3.15  H2
   H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
   H2O(g)           -1.51     -0.00    1.51  H2O
-  O2(g)           -62.06    -64.96   -2.89  O2
-  O[18O](g)       -64.76    -67.66   -2.89  O[18O]
+  O2(g)           -61.25    -64.15   -2.89  O2
+  O[18O](g)       -63.95    -66.85   -2.89  O[18O]
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -7240,14 +7254,14 @@ Calcite                                     5.00e-04
 Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
 Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
 Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1   -3.2196e-12             0
+Alpha 18O HCO3-/H2O(l)                            1   -2.7756e-12             0
 Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
 Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1   -1.7131e-09             0
+Alpha 18O CO3-2/H2O(l)                            1   -1.6409e-09             0
 Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
 Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
-Alpha 13C CH4(aq)/CO2(aq)                         1   -1.0214e-11             0
-Alpha 14C CH4(aq)/CO2(aq)                         1   -1.8541e-11             0
+Alpha 13C CH4(aq)/CO2(aq)                         1   -1.1102e-11             0
+Alpha 14C CH4(aq)/CO2(aq)                         1   -1.3545e-11             0
 Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
 Alpha 13C Calcite/CO2(aq)                    1.0107        10.641        10.641
 Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
@@ -7265,16 +7279,16 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.989      Charge balance
-                                       pe  =  -1.821      Adjusted to redox equilibrium
+                                       pe  =  -1.474      Adjusted to redox equilibrium
                         Activity of water  =   0.998
                  Ionic strength (mol/kgw)  =   7.138e-03
                        Mass of water (kg)  =   9.971e-01
                  Total alkalinity (eq/kg)  =   4.902e-03
                        Total CO2 (mol/kg)  =   5.840e-03
                          Temperature (°C)  =  25.00
-                  Electrical balance (eq)  =   1.843e-13
+                  Electrical balance (eq)  =   5.396e-13
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
-                               Iterations  =  92
+                               Iterations  = 100
                                   Total H  = 1.110126e+02
                                   Total O  = 5.540996e+01
 
@@ -7286,15 +7300,15 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
    H3O+            1.111e-07   1.027e-07    -6.954    -6.989    -0.034      0.00
    OH-             1.063e-07   9.713e-08    -6.973    -7.013    -0.039     (0)  
    H2O             5.556e+01   9.980e-01     1.745    -0.001     0.000     18.07
-C(-4)         1.143e-20
-   CH4             1.143e-20   1.145e-20   -19.942   -19.941     0.001     (0)  
+C(-4)         1.896e-23
+   CH4             1.896e-23   1.899e-23   -22.722   -22.721     0.001     (0)  
 C(4)          5.840e-03
    HCO3-           4.704e-03   4.303e-03    -2.328    -2.366    -0.039     (0)  
    CO2             9.958e-04   9.974e-04    -3.002    -3.001     0.001     (0)  
    CaHCO3+         9.932e-05   9.111e-05    -4.003    -4.040    -0.037     (0)  
-   HCO2[18O]-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    HC[18O]O2-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
+   HCO[18O]O-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
+   HCO2[18O]-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    CaCO3           5.461e-06   5.470e-06    -5.263    -5.262     0.001     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CO3-2           2.801e-06   1.962e-06    -5.553    -5.707    -0.155     (0)  
@@ -7302,9 +7316,9 @@ C(4)          5.840e-03
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
+   HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HCO[18O]2-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HC[18O]2O-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
-   HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    CO2[18O]-2      1.677e-08   1.175e-08    -7.776    -7.930    -0.155     (0)  
 Ca            2.451e-03
    Ca+2            2.345e-03   1.659e-03    -2.630    -2.780    -0.150     (0)  
@@ -7312,50 +7326,50 @@ Ca            2.451e-03
    CaCO3           5.461e-06   5.470e-06    -5.263    -5.262     0.001     (0)  
    CaH[13C]O3+     1.108e-06   1.017e-06    -5.955    -5.993    -0.037     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    Ca[13C]O3       6.083e-08   6.093e-08    -7.216    -7.215     0.001     (0)  
    CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-H(0)          6.566e-14
-   H2              3.283e-14   3.288e-14   -13.484   -13.483     0.001     (0)  
+H(0)          1.325e-14
+   H2              6.625e-15   6.636e-15   -14.179   -14.178     0.001     (0)  
 O(0)          0.000e+00
-   O2              0.000e+00   0.000e+00   -65.416   -65.416     0.001     (0)  
-   O[18O]          0.000e+00   0.000e+00   -67.815   -67.815     0.001     (0)  
-[13C](-4)     1.264e-22
-   [13C]H4         1.264e-22   1.266e-22   -21.898   -21.897     0.001     (0)  
+   O2              0.000e+00   0.000e+00   -64.026   -64.026     0.001     (0)  
+   O[18O]          0.000e+00   0.000e+00   -66.425   -66.425     0.001     (0)  
+[13C](-4)     2.097e-25
+   [13C]H4         2.097e-25   2.101e-25   -24.678   -24.678     0.001     (0)  
 [13C](4)      6.506e-05
    H[13C]O3-       5.248e-05   4.801e-05    -4.280    -4.319    -0.039     (0)  
    [13C]O2         1.101e-05   1.103e-05    -4.958    -4.957     0.001     (0)  
    CaH[13C]O3+     1.108e-06   1.017e-06    -5.955    -5.993    -0.037     (0)  
-   H[13C]O2[18O]-   1.047e-07   9.578e-08    -6.980    -7.019    -0.039     (0)  
-   H[13C]O[18O]O-   1.047e-07   9.578e-08    -6.980    -7.019    -0.039     (0)  
    H[13C][18O]O2-   1.047e-07   9.578e-08    -6.980    -7.019    -0.039     (0)  
+   H[13C]O[18O]O-   1.047e-07   9.578e-08    -6.980    -7.019    -0.039     (0)  
+   H[13C]O2[18O]-   1.047e-07   9.578e-08    -6.980    -7.019    -0.039     (0)  
    Ca[13C]O3       6.083e-08   6.093e-08    -7.216    -7.215     0.001     (0)  
    [13C]O[18O]     4.580e-08   4.587e-08    -7.339    -7.338     0.001     (0)  
    [13C]O3-2       3.121e-08   2.186e-08    -7.506    -7.660    -0.155     (0)  
+   CaH[13C][18O]O2+   2.211e-09   2.028e-09    -8.655    -8.693    -0.037     (0)  
    CaH[13C]O2[18O]+   2.211e-09   2.028e-09    -8.655    -8.693    -0.037     (0)  
    CaH[13C]O[18O]O+   2.211e-09   2.028e-09    -8.655    -8.693    -0.037     (0)  
-   CaH[13C][18O]O2+   2.211e-09   2.028e-09    -8.655    -8.693    -0.037     (0)  
    Ca[13C]O2[18O]   3.641e-10   3.647e-10    -9.439    -9.438     0.001     (0)  
-   H[13C]O[18O]2-   2.089e-10   1.911e-10    -9.680    -9.719    -0.039     (0)  
-   H[13C][18O]2O-   2.089e-10   1.911e-10    -9.680    -9.719    -0.039     (0)  
    H[13C][18O]O[18O]-   2.089e-10   1.911e-10    -9.680    -9.719    -0.039     (0)  
+   H[13C][18O]2O-   2.089e-10   1.911e-10    -9.680    -9.719    -0.039     (0)  
+   H[13C]O[18O]2-   2.089e-10   1.911e-10    -9.680    -9.719    -0.039     (0)  
    [13C]O2[18O]-2   1.868e-10   1.309e-10    -9.729    -9.883    -0.155     (0)  
-[14C](-4)     1.386e-33
-   [14C]H4         1.386e-33   1.388e-33   -32.858   -32.858     0.001     (0)  
+[14C](-4)     2.299e-36
+   [14C]H4         2.299e-36   2.303e-36   -35.639   -35.638     0.001     (0)  
 [14C](4)      7.182e-16
    H[14C]O3-       5.801e-16   5.307e-16   -15.236   -15.275    -0.039     (0)  
    [14C]O2         1.207e-16   1.209e-16   -15.918   -15.918     0.001     (0)  
    CaH[14C]O3+     1.225e-17   1.124e-17   -16.912   -16.949    -0.037     (0)  
-   H[14C]O2[18O]-   1.157e-18   1.059e-18   -17.936   -17.975    -0.039     (0)  
-   H[14C]O[18O]O-   1.157e-18   1.059e-18   -17.936   -17.975    -0.039     (0)  
    H[14C][18O]O2-   1.157e-18   1.059e-18   -17.936   -17.975    -0.039     (0)  
+   H[14C]O[18O]O-   1.157e-18   1.059e-18   -17.936   -17.975    -0.039     (0)  
+   H[14C]O2[18O]-   1.157e-18   1.059e-18   -17.936   -17.975    -0.039     (0)  
    Ca[14C]O3       6.716e-19   6.727e-19   -18.173   -18.172     0.001     (0)  
    [14C]O[18O]     5.020e-19   5.028e-19   -18.299   -18.299     0.001     (0)  
    [14C]O3-2       3.445e-19   2.413e-19   -18.463   -18.617    -0.155     (0)  
    CaH[14C]O2[18O]+   2.444e-20   2.242e-20   -19.612   -19.649    -0.037     (0)  
-   CaH[14C]O[18O]O+   2.444e-20   2.242e-20   -19.612   -19.649    -0.037     (0)  
    CaH[14C][18O]O2+   2.444e-20   2.242e-20   -19.612   -19.649    -0.037     (0)  
+   CaH[14C]O[18O]O+   2.444e-20   2.242e-20   -19.612   -19.649    -0.037     (0)  
    Ca[14C]O2[18O]   4.020e-21   4.026e-21   -20.396   -20.395     0.001     (0)  
    H[14C]O[18O]2-   2.309e-21   2.113e-21   -20.637   -20.675    -0.039     (0)  
    H[14C][18O]2O-   2.309e-21   2.113e-21   -20.637   -20.675    -0.039     (0)  
@@ -7364,29 +7378,29 @@ O(0)          0.000e+00
 [18O](-2)     1.109e-01
    H2[18O]         1.108e-01   1.991e-03    -0.955    -2.701    -1.746     (0)  
    HCO2[18O]-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    HC[18O]O2-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
+   HCO[18O]O-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
 [18O](0)      0.000e+00
-   O[18O]          0.000e+00   0.000e+00   -67.815   -67.815     0.001     (0)  
-   [18O]2          0.000e+00   0.000e+00   -70.816   -70.816     0.001     (0)  
+   O[18O]          0.000e+00   0.000e+00   -66.425   -66.425     0.001     (0)  
+   [18O]2          0.000e+00   0.000e+00   -69.426   -69.426     0.001     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
   [13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
-  [13C]H4(g)      -19.04    -21.90   -2.86  [13C]H4
+  [13C]H4(g)      -21.82    -24.68   -2.86  [13C]H4
   [13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
   [13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
   [14C][18O]2(g)  -19.81    -21.32   -1.50  [14C][18O]2
-  [14C]H4(g)      -30.00    -32.86   -2.86  [14C]H4
+  [14C]H4(g)      -32.78    -35.64   -2.86  [14C]H4
   [14C]O2(g)      -14.45    -15.92   -1.47  [14C]O2
   [14C]O[18O](g)  -16.83    -18.62   -1.79  [14C]O[18O]
-  [18O]2(g)       -68.53    -70.82   -2.29  [18O]2
+  [18O]2(g)       -67.14    -69.43   -2.29  [18O]2
   C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
   Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
   Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
@@ -7400,14 +7414,14 @@ O(0)          0.000e+00
   CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
   CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
   Calcite          -0.01     -8.49   -8.48  CaCO3
-  CH4(g)          -17.08    -19.94   -2.86  CH4
+  CH4(g)          -19.86    -22.72   -2.86  CH4
   CO2(g)           -1.53     -3.00   -1.47  CO2
   CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-  H2(g)           -10.33    -13.48   -3.15  H2
+  H2(g)           -11.03    -14.18   -3.15  H2
   H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
   H2O(g)           -1.51     -0.00    1.51  H2O
-  O2(g)           -62.52    -65.42   -2.89  O2
-  O[18O](g)       -65.22    -68.12   -2.89  O[18O]
+  O2(g)           -61.13    -64.03   -2.89  O2
+  O[18O](g)       -63.83    -66.73   -2.89  O[18O]
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -7431,12 +7445,6 @@ Beginning of batch-reaction calculations.
 
 Reaction step 1.
 
-WARNING: Maximum iterations exceeded, 100
-
-WARNING: Numerical method failed with this set of convergence parameters.
-
-WARNING: Trying reduced tolerance 1e-16 ...
-
 Using solution 1.	Solution after simulation 33.
 Using solid solution assemblage 1.	With [14C]
 Using reaction 1.	
@@ -7522,14 +7530,14 @@ Calcite                                     5.00e-04
 Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
 Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
 Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1   -3.4417e-12             0
+Alpha 18O HCO3-/H2O(l)                            1   -1.7764e-12             0
 Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
 Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1   -1.6374e-09             0
+Alpha 18O CO3-2/H2O(l)                            1   -1.6317e-09             0
 Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
 Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
-Alpha 13C CH4(aq)/CO2(aq)                         1   -9.2149e-12             0
-Alpha 14C CH4(aq)/CO2(aq)                         1   -5.3291e-12             0
+Alpha 13C CH4(aq)/CO2(aq)                         1    1.3101e-11             0
+Alpha 14C CH4(aq)/CO2(aq)                         1   -5.5511e-12             0
 Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
 Alpha 13C Calcite/CO2(aq)                    1.0107        10.641        10.641
 Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
@@ -7547,16 +7555,16 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.989      Charge balance
-                                       pe  =  -1.829      Adjusted to redox equilibrium
+                                       pe  =  -1.842      Adjusted to redox equilibrium
                         Activity of water  =   0.998
                  Ionic strength (mol/kgw)  =   7.138e-03
                        Mass of water (kg)  =   9.971e-01
                  Total alkalinity (eq/kg)  =   4.902e-03
                        Total CO2 (mol/kg)  =   5.840e-03
                          Temperature (°C)  =  25.00
-                  Electrical balance (eq)  =   3.296e-13
+                  Electrical balance (eq)  =   5.396e-13
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
-                               Iterations  =  51 (152 overall)
+                               Iterations  =  79
                                   Total H  = 1.110126e+02
                                   Total O  = 5.540996e+01
 
@@ -7568,25 +7576,25 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
    H3O+            1.111e-07   1.027e-07    -6.954    -6.989    -0.034      0.00
    OH-             1.063e-07   9.713e-08    -6.973    -7.013    -0.039     (0)  
    H2O             5.556e+01   9.980e-01     1.745    -0.001     0.000     18.07
-C(-4)         1.310e-20
-   CH4             1.310e-20   1.312e-20   -19.883   -19.882     0.001     (0)  
+C(-4)         1.673e-20
+   CH4             1.673e-20   1.676e-20   -19.777   -19.776     0.001     (0)  
 C(4)          5.840e-03
    HCO3-           4.704e-03   4.303e-03    -2.328    -2.366    -0.039     (0)  
    CO2             9.958e-04   9.974e-04    -3.002    -3.001     0.001     (0)  
    CaHCO3+         9.932e-05   9.111e-05    -4.003    -4.040    -0.037     (0)  
-   HCO2[18O]-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    HCO[18O]O-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
+   HCO2[18O]-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    HC[18O]O2-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    CaCO3           5.461e-06   5.470e-06    -5.263    -5.262     0.001     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CO3-2           2.801e-06   1.962e-06    -5.553    -5.707    -0.155     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
+   HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HCO[18O]2-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HC[18O]2O-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
-   HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    CO2[18O]-2      1.677e-08   1.175e-08    -7.776    -7.930    -0.155     (0)  
 Ca            2.451e-03
    Ca+2            2.345e-03   1.659e-03    -2.630    -2.780    -0.150     (0)  
@@ -7594,23 +7602,23 @@ Ca            2.451e-03
    CaCO3           5.461e-06   5.470e-06    -5.263    -5.262     0.001     (0)  
    CaH[13C]O3+     1.108e-06   1.017e-06    -5.955    -5.993    -0.037     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    Ca[13C]O3       6.084e-08   6.094e-08    -7.216    -7.215     0.001     (0)  
    CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-H(0)          6.793e-14
-   H2              3.397e-14   3.402e-14   -13.469   -13.468     0.001     (0)  
+H(0)          7.222e-14
+   H2              3.611e-14   3.617e-14   -13.442   -13.442     0.001     (0)  
 O(0)          0.000e+00
-   O2              0.000e+00   0.000e+00   -65.446   -65.445     0.001     (0)  
-   O[18O]          0.000e+00   0.000e+00   -67.845   -67.844     0.001     (0)  
-[13C](-4)     1.449e-22
-   [13C]H4         1.449e-22   1.452e-22   -21.839   -21.838     0.001     (0)  
+   O2              0.000e+00   0.000e+00   -65.499   -65.498     0.001     (0)  
+   O[18O]          0.000e+00   0.000e+00   -67.898   -67.897     0.001     (0)  
+[13C](-4)     1.851e-22
+   [13C]H4         1.851e-22   1.854e-22   -21.733   -21.732     0.001     (0)  
 [13C](4)      6.507e-05
    H[13C]O3-       5.248e-05   4.802e-05    -4.280    -4.319    -0.039     (0)  
    [13C]O2         1.102e-05   1.103e-05    -4.958    -4.957     0.001     (0)  
    CaH[13C]O3+     1.108e-06   1.017e-06    -5.955    -5.993    -0.037     (0)  
-   H[13C]O2[18O]-   1.047e-07   9.580e-08    -6.980    -7.019    -0.039     (0)  
    H[13C]O[18O]O-   1.047e-07   9.580e-08    -6.980    -7.019    -0.039     (0)  
+   H[13C]O2[18O]-   1.047e-07   9.580e-08    -6.980    -7.019    -0.039     (0)  
    H[13C][18O]O2-   1.047e-07   9.580e-08    -6.980    -7.019    -0.039     (0)  
    Ca[13C]O3       6.084e-08   6.094e-08    -7.216    -7.215     0.001     (0)  
    [13C]O[18O]     4.581e-08   4.588e-08    -7.339    -7.338     0.001     (0)  
@@ -7619,56 +7627,56 @@ O(0)          0.000e+00
    CaH[13C]O[18O]O+   2.211e-09   2.028e-09    -8.655    -8.693    -0.037     (0)  
    CaH[13C][18O]O2+   2.211e-09   2.028e-09    -8.655    -8.693    -0.037     (0)  
    Ca[13C]O2[18O]   3.642e-10   3.648e-10    -9.439    -9.438     0.001     (0)  
-   H[13C]O[18O]2-   2.089e-10   1.911e-10    -9.680    -9.719    -0.039     (0)  
-   H[13C][18O]2O-   2.089e-10   1.911e-10    -9.680    -9.719    -0.039     (0)  
    H[13C][18O]O[18O]-   2.089e-10   1.911e-10    -9.680    -9.719    -0.039     (0)  
+   H[13C][18O]2O-   2.089e-10   1.911e-10    -9.680    -9.719    -0.039     (0)  
+   H[13C]O[18O]2-   2.089e-10   1.911e-10    -9.680    -9.719    -0.039     (0)  
    [13C]O2[18O]-2   1.868e-10   1.309e-10    -9.729    -9.883    -0.155     (0)  
-[14C](-4)     1.463e-33
-   [14C]H4         1.463e-33   1.465e-33   -32.835   -32.834     0.001     (0)  
+[14C](-4)     1.868e-33
+   [14C]H4         1.868e-33   1.871e-33   -32.729   -32.728     0.001     (0)  
 [14C](4)      6.616e-16
    H[14C]O3-       5.344e-16   4.889e-16   -15.272   -15.311    -0.039     (0)  
    [14C]O2         1.112e-16   1.114e-16   -15.954   -15.953     0.001     (0)  
    CaH[14C]O3+     1.129e-17   1.035e-17   -16.947   -16.985    -0.037     (0)  
-   H[14C]O2[18O]-   1.066e-18   9.755e-19   -17.972   -18.011    -0.039     (0)  
-   H[14C]O[18O]O-   1.066e-18   9.755e-19   -17.972   -18.011    -0.039     (0)  
    H[14C][18O]O2-   1.066e-18   9.755e-19   -17.972   -18.011    -0.039     (0)  
+   H[14C]O[18O]O-   1.066e-18   9.755e-19   -17.972   -18.011    -0.039     (0)  
+   H[14C]O2[18O]-   1.066e-18   9.755e-19   -17.972   -18.011    -0.039     (0)  
    Ca[14C]O3       6.187e-19   6.197e-19   -18.209   -18.208     0.001     (0)  
    [14C]O[18O]     4.624e-19   4.632e-19   -18.335   -18.334     0.001     (0)  
    [14C]O3-2       3.174e-19   2.223e-19   -18.498   -18.653    -0.155     (0)  
    CaH[14C]O2[18O]+   2.252e-20   2.066e-20   -19.647   -19.685    -0.037     (0)  
-   CaH[14C]O[18O]O+   2.252e-20   2.066e-20   -19.647   -19.685    -0.037     (0)  
    CaH[14C][18O]O2+   2.252e-20   2.066e-20   -19.647   -19.685    -0.037     (0)  
+   CaH[14C]O[18O]O+   2.252e-20   2.066e-20   -19.647   -19.685    -0.037     (0)  
    Ca[14C]O2[18O]   3.703e-21   3.709e-21   -20.431   -20.431     0.001     (0)  
-   H[14C]O[18O]2-   2.127e-21   1.946e-21   -20.672   -20.711    -0.039     (0)  
    H[14C][18O]2O-   2.127e-21   1.946e-21   -20.672   -20.711    -0.039     (0)  
    H[14C][18O]O[18O]-   2.127e-21   1.946e-21   -20.672   -20.711    -0.039     (0)  
+   H[14C]O[18O]2-   2.127e-21   1.946e-21   -20.672   -20.711    -0.039     (0)  
    [14C]O2[18O]-2   1.900e-21   1.331e-21   -20.721   -20.876    -0.155     (0)  
 [18O](-2)     1.109e-01
    H2[18O]         1.108e-01   1.991e-03    -0.955    -2.701    -1.746     (0)  
    HCO2[18O]-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    HC[18O]O2-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
+   HCO[18O]O-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
 [18O](0)      0.000e+00
-   O[18O]          0.000e+00   0.000e+00   -67.845   -67.844     0.001     (0)  
-   [18O]2          0.000e+00   0.000e+00   -70.846   -70.845     0.001     (0)  
+   O[18O]          0.000e+00   0.000e+00   -67.898   -67.897     0.001     (0)  
+   [18O]2          0.000e+00   0.000e+00   -70.899   -70.898     0.001     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
   [13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
-  [13C]H4(g)      -18.98    -21.84   -2.86  [13C]H4
+  [13C]H4(g)      -18.87    -21.73   -2.86  [13C]H4
   [13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
   [13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
   [14C][18O]2(g)  -19.85    -21.35   -1.50  [14C][18O]2
-  [14C]H4(g)      -29.97    -32.83   -2.86  [14C]H4
+  [14C]H4(g)      -29.87    -32.73   -2.86  [14C]H4
   [14C]O2(g)      -14.48    -15.95   -1.47  [14C]O2
   [14C]O[18O](g)  -16.87    -18.65   -1.79  [14C]O[18O]
-  [18O]2(g)       -68.56    -70.85   -2.29  [18O]2
+  [18O]2(g)       -68.61    -70.90   -2.29  [18O]2
   C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
   Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
   Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
@@ -7682,14 +7690,14 @@ O(0)          0.000e+00
   CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
   CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
   Calcite          -0.01     -8.49   -8.48  CaCO3
-  CH4(g)          -17.02    -19.88   -2.86  CH4
+  CH4(g)          -16.92    -19.78   -2.86  CH4
   CO2(g)           -1.53     -3.00   -1.47  CO2
   CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-  H2(g)           -10.32    -13.47   -3.15  H2
+  H2(g)           -10.29    -13.44   -3.15  H2
   H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
   H2O(g)           -1.51     -0.00    1.51  H2O
-  O2(g)           -62.55    -65.45   -2.89  O2
-  O[18O](g)       -65.25    -68.15   -2.89  O[18O]
+  O2(g)           -62.61    -65.50   -2.89  O2
+  O[18O](g)       -65.31    -68.20   -2.89  O[18O]
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -7713,12 +7721,6 @@ Beginning of batch-reaction calculations.
 
 Reaction step 1.
 
-WARNING: Maximum iterations exceeded, 100
-
-WARNING: Numerical method failed with this set of convergence parameters.
-
-WARNING: Trying reduced tolerance 1e-16 ...
-
 Using solution 1.	Solution after simulation 34.
 Using solid solution assemblage 1.	With [14C]
 Using reaction 1.	
@@ -7804,14 +7806,14 @@ Calcite                                     5.00e-04
 Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
 Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
 Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1   -8.8818e-13             0
+Alpha 18O HCO3-/H2O(l)                            1   -2.5535e-12             0
 Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
 Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1   -1.6239e-09             0
+Alpha 18O CO3-2/H2O(l)                            1    -1.512e-09             0
 Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
 Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
-Alpha 13C CH4(aq)/CO2(aq)                         1   -8.4377e-12             0
-Alpha 14C CH4(aq)/CO2(aq)                         1   -1.2546e-11             0
+Alpha 13C CH4(aq)/CO2(aq)                         1      9.77e-12             0
+Alpha 14C CH4(aq)/CO2(aq)                         1    3.7748e-12             0
 Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
 Alpha 13C Calcite/CO2(aq)                    1.0107        10.641        10.641
 Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
@@ -7829,16 +7831,16 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.989      Charge balance
-                                       pe  =  -1.784      Adjusted to redox equilibrium
+                                       pe  =  -1.823      Adjusted to redox equilibrium
                         Activity of water  =   0.998
                  Ionic strength (mol/kgw)  =   7.138e-03
                        Mass of water (kg)  =   9.971e-01
                  Total alkalinity (eq/kg)  =   4.902e-03
                        Total CO2 (mol/kg)  =   5.840e-03
                          Temperature (°C)  =  25.00
-                  Electrical balance (eq)  =   3.295e-13
+                  Electrical balance (eq)  =   5.395e-13
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
-                               Iterations  = 118 (219 overall)
+                               Iterations  =  84
                                   Total H  = 1.110126e+02
                                   Total O  = 5.540996e+01
 
@@ -7850,15 +7852,15 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
    H3O+            1.111e-07   1.027e-07    -6.954    -6.989    -0.034      0.00
    OH-             1.063e-07   9.713e-08    -6.973    -7.013    -0.039     (0)  
    H2O             5.556e+01   9.980e-01     1.745    -0.001     0.000     18.07
-C(-4)         5.806e-21
-   CH4             5.806e-21   5.815e-21   -20.236   -20.235     0.001     (0)  
+C(-4)         1.175e-20
+   CH4             1.175e-20   1.177e-20   -19.930   -19.929     0.001     (0)  
 C(4)          5.840e-03
    HCO3-           4.704e-03   4.303e-03    -2.328    -2.366    -0.039     (0)  
    CO2             9.958e-04   9.974e-04    -3.002    -3.001     0.001     (0)  
    CaHCO3+         9.932e-05   9.111e-05    -4.003    -4.040    -0.037     (0)  
    HCO2[18O]-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
    HC[18O]O2-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
+   HCO[18O]O-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
    CaCO3           5.461e-06   5.470e-06    -5.263    -5.262     0.001     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CO3-2           2.801e-06   1.962e-06    -5.553    -5.707    -0.155     (0)  
@@ -7866,9 +7868,9 @@ C(4)          5.840e-03
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
+   HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HCO[18O]2-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HC[18O]2O-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
-   HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    CO2[18O]-2      1.677e-08   1.175e-08    -7.776    -7.930    -0.155     (0)  
 Ca            2.451e-03
    Ca+2            2.345e-03   1.659e-03    -2.630    -2.780    -0.150     (0)  
@@ -7876,81 +7878,81 @@ Ca            2.451e-03
    CaCO3           5.461e-06   5.470e-06    -5.263    -5.262     0.001     (0)  
    CaH[13C]O3+     1.108e-06   1.017e-06    -5.955    -5.993    -0.037     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    Ca[13C]O3       6.085e-08   6.095e-08    -7.216    -7.215     0.001     (0)  
    CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-H(0)          5.543e-14
-   H2              2.771e-14   2.776e-14   -13.557   -13.557     0.001     (0)  
+H(0)          6.611e-14
+   H2              3.305e-14   3.311e-14   -13.481   -13.480     0.001     (0)  
 O(0)          0.000e+00
-   O2              0.000e+00   0.000e+00   -65.269   -65.269     0.001     (0)  
-   O[18O]          0.000e+00   0.000e+00   -67.668   -67.668     0.001     (0)  
-[13C](-4)     6.423e-23
-   [13C]H4         6.423e-23   6.434e-23   -22.192   -22.192     0.001     (0)  
+   O2              0.000e+00   0.000e+00   -65.422   -65.422     0.001     (0)  
+   O[18O]          0.000e+00   0.000e+00   -67.821   -67.821     0.001     (0)  
+[13C](-4)     1.300e-22
+   [13C]H4         1.300e-22   1.302e-22   -21.886   -21.885     0.001     (0)  
 [13C](4)      6.508e-05
    H[13C]O3-       5.249e-05   4.802e-05    -4.280    -4.319    -0.039     (0)  
    [13C]O2         1.102e-05   1.104e-05    -4.958    -4.957     0.001     (0)  
    CaH[13C]O3+     1.108e-06   1.017e-06    -5.955    -5.993    -0.037     (0)  
    H[13C]O2[18O]-   1.047e-07   9.582e-08    -6.980    -7.019    -0.039     (0)  
-   H[13C]O[18O]O-   1.047e-07   9.582e-08    -6.980    -7.019    -0.039     (0)  
    H[13C][18O]O2-   1.047e-07   9.582e-08    -6.980    -7.019    -0.039     (0)  
+   H[13C]O[18O]O-   1.047e-07   9.582e-08    -6.980    -7.019    -0.039     (0)  
    Ca[13C]O3       6.085e-08   6.095e-08    -7.216    -7.215     0.001     (0)  
    [13C]O[18O]     4.581e-08   4.589e-08    -7.339    -7.338     0.001     (0)  
    [13C]O3-2       3.122e-08   2.187e-08    -7.506    -7.660    -0.155     (0)  
-   CaH[13C]O2[18O]+   2.212e-09   2.029e-09    -8.655    -8.693    -0.037     (0)  
    CaH[13C]O[18O]O+   2.212e-09   2.029e-09    -8.655    -8.693    -0.037     (0)  
    CaH[13C][18O]O2+   2.212e-09   2.029e-09    -8.655    -8.693    -0.037     (0)  
+   CaH[13C]O2[18O]+   2.212e-09   2.029e-09    -8.655    -8.693    -0.037     (0)  
    Ca[13C]O2[18O]   3.642e-10   3.648e-10    -9.439    -9.438     0.001     (0)  
-   H[13C]O[18O]2-   2.090e-10   1.912e-10    -9.680    -9.719    -0.039     (0)  
-   H[13C][18O]2O-   2.090e-10   1.912e-10    -9.680    -9.719    -0.039     (0)  
    H[13C][18O]O[18O]-   2.090e-10   1.912e-10    -9.680    -9.719    -0.039     (0)  
+   H[13C][18O]2O-   2.090e-10   1.912e-10    -9.680    -9.719    -0.039     (0)  
+   H[13C]O[18O]2-   2.090e-10   1.912e-10    -9.680    -9.719    -0.039     (0)  
    [13C]O2[18O]-2   1.869e-10   1.309e-10    -9.729    -9.883    -0.155     (0)  
-[14C](-4)     5.973e-34
-   [14C]H4         5.973e-34   5.983e-34   -33.224   -33.223     0.001     (0)  
+[14C](-4)     1.208e-33
+   [14C]H4         1.208e-33   1.210e-33   -32.918   -32.917     0.001     (0)  
 [14C](4)      6.095e-16
    H[14C]O3-       4.923e-16   4.504e-16   -15.308   -15.346    -0.039     (0)  
    [14C]O2         1.024e-16   1.026e-16   -15.990   -15.989     0.001     (0)  
    CaH[14C]O3+     1.040e-17   9.537e-18   -16.983   -17.021    -0.037     (0)  
-   H[14C]O2[18O]-   9.823e-19   8.987e-19   -18.008   -18.046    -0.039     (0)  
-   H[14C]O[18O]O-   9.823e-19   8.987e-19   -18.008   -18.046    -0.039     (0)  
    H[14C][18O]O2-   9.823e-19   8.987e-19   -18.008   -18.046    -0.039     (0)  
+   H[14C]O[18O]O-   9.823e-19   8.987e-19   -18.008   -18.046    -0.039     (0)  
+   H[14C]O2[18O]-   9.823e-19   8.987e-19   -18.008   -18.046    -0.039     (0)  
    Ca[14C]O3       5.699e-19   5.709e-19   -18.244   -18.243     0.001     (0)  
    [14C]O[18O]     4.260e-19   4.267e-19   -18.371   -18.370     0.001     (0)  
    [14C]O3-2       2.924e-19   2.048e-19   -18.534   -18.689    -0.155     (0)  
    CaH[14C]O2[18O]+   2.074e-20   1.903e-20   -19.683   -19.721    -0.037     (0)  
-   CaH[14C]O[18O]O+   2.074e-20   1.903e-20   -19.683   -19.721    -0.037     (0)  
    CaH[14C][18O]O2+   2.074e-20   1.903e-20   -19.683   -19.721    -0.037     (0)  
+   CaH[14C]O[18O]O+   2.074e-20   1.903e-20   -19.683   -19.721    -0.037     (0)  
    Ca[14C]O2[18O]   3.411e-21   3.417e-21   -20.467   -20.466     0.001     (0)  
+   H[14C][18O]O[18O]-   1.960e-21   1.793e-21   -20.708   -20.746    -0.039     (0)  
    H[14C]O[18O]2-   1.960e-21   1.793e-21   -20.708   -20.746    -0.039     (0)  
    H[14C][18O]2O-   1.960e-21   1.793e-21   -20.708   -20.746    -0.039     (0)  
-   H[14C][18O]O[18O]-   1.960e-21   1.793e-21   -20.708   -20.746    -0.039     (0)  
    [14C]O2[18O]-2   1.750e-21   1.226e-21   -20.757   -20.912    -0.155     (0)  
 [18O](-2)     1.109e-01
    H2[18O]         1.108e-01   1.991e-03    -0.955    -2.701    -1.746     (0)  
    HCO2[18O]-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
    HC[18O]O2-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
+   HCO[18O]O-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
 [18O](0)      0.000e+00
-   O[18O]          0.000e+00   0.000e+00   -67.668   -67.668     0.001     (0)  
-   [18O]2          0.000e+00   0.000e+00   -70.669   -70.669     0.001     (0)  
+   O[18O]          0.000e+00   0.000e+00   -67.821   -67.821     0.001     (0)  
+   [18O]2          0.000e+00   0.000e+00   -70.822   -70.822     0.001     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
   [13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
-  [13C]H4(g)      -19.33    -22.19   -2.86  [13C]H4
+  [13C]H4(g)      -19.03    -21.89   -2.86  [13C]H4
   [13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
   [13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
   [14C][18O]2(g)  -19.89    -21.39   -1.50  [14C][18O]2
-  [14C]H4(g)      -30.36    -33.22   -2.86  [14C]H4
+  [14C]H4(g)      -30.06    -32.92   -2.86  [14C]H4
   [14C]O2(g)      -14.52    -15.99   -1.47  [14C]O2
   [14C]O[18O](g)  -16.90    -18.69   -1.79  [14C]O[18O]
-  [18O]2(g)       -68.38    -70.67   -2.29  [18O]2
+  [18O]2(g)       -68.53    -70.82   -2.29  [18O]2
   C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
   Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
   Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
@@ -7964,14 +7966,14 @@ O(0)          0.000e+00
   CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
   CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
   Calcite          -0.01     -8.49   -8.48  CaCO3
-  CH4(g)          -17.38    -20.24   -2.86  CH4
+  CH4(g)          -17.07    -19.93   -2.86  CH4
   CO2(g)           -1.53     -3.00   -1.47  CO2
   CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-  H2(g)           -10.41    -13.56   -3.15  H2
+  H2(g)           -10.33    -13.48   -3.15  H2
   H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
   H2O(g)           -1.51     -0.00    1.51  H2O
-  O2(g)           -62.38    -65.27   -2.89  O2
-  O[18O](g)       -65.08    -67.97   -2.89  O[18O]
+  O2(g)           -62.53    -65.42   -2.89  O2
+  O[18O](g)       -65.23    -68.12   -2.89  O[18O]
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -8086,14 +8088,14 @@ Calcite                                     5.00e-04
 Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
 Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
 Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1   -2.7756e-12             0
+Alpha 18O HCO3-/H2O(l)                            1   -5.4401e-12             0
 Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
 Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1   -1.6355e-09             0
+Alpha 18O CO3-2/H2O(l)                            1   -1.5896e-09             0
 Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
 Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
-Alpha 13C CH4(aq)/CO2(aq)                         1    -4.996e-12             0
-Alpha 14C CH4(aq)/CO2(aq)                         1   -1.1213e-11             0
+Alpha 13C CH4(aq)/CO2(aq)                         1   -1.2212e-12             0
+Alpha 14C CH4(aq)/CO2(aq)                         1    8.8818e-13             0
 Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
 Alpha 13C Calcite/CO2(aq)                    1.0107        10.641        10.641
 Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
@@ -8111,16 +8113,16 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.989      Charge balance
-                                       pe  =  -1.775      Adjusted to redox equilibrium
+                                       pe  =  -1.807      Adjusted to redox equilibrium
                         Activity of water  =   0.998
                  Ionic strength (mol/kgw)  =   7.138e-03
                        Mass of water (kg)  =   9.971e-01
                  Total alkalinity (eq/kg)  =   4.902e-03
                        Total CO2 (mol/kg)  =   5.840e-03
                          Temperature (°C)  =  25.00
-                  Electrical balance (eq)  =   3.295e-13
+                  Electrical balance (eq)  =   5.395e-13
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
-                               Iterations  = 113 (214 overall)
+                               Iterations  =  67 (168 overall)
                                   Total H  = 1.110126e+02
                                   Total O  = 5.540996e+01
 
@@ -8132,25 +8134,25 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
    H3O+            1.111e-07   1.027e-07    -6.954    -6.989    -0.034      0.00
    OH-             1.063e-07   9.713e-08    -6.973    -7.013    -0.039     (0)  
    H2O             5.556e+01   9.980e-01     1.745    -0.001     0.000     18.07
-C(-4)         4.840e-21
-   CH4             4.840e-21   4.848e-21   -20.315   -20.314     0.001     (0)  
+C(-4)         8.738e-21
+   CH4             8.738e-21   8.753e-21   -20.059   -20.058     0.001     (0)  
 C(4)          5.840e-03
    HCO3-           4.704e-03   4.303e-03    -2.328    -2.366    -0.039     (0)  
    CO2             9.958e-04   9.974e-04    -3.002    -3.001     0.001     (0)  
    CaHCO3+         9.932e-05   9.111e-05    -4.003    -4.040    -0.037     (0)  
-   HCO2[18O]-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
    HC[18O]O2-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
+   HCO[18O]O-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
+   HCO2[18O]-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
    CaCO3           5.461e-06   5.470e-06    -5.263    -5.262     0.001     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CO3-2           2.801e-06   1.962e-06    -5.553    -5.707    -0.155     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
+   HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HCO[18O]2-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HC[18O]2O-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
-   HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    CO2[18O]-2      1.677e-08   1.175e-08    -7.776    -7.930    -0.155     (0)  
 Ca            2.451e-03
    Ca+2            2.345e-03   1.659e-03    -2.630    -2.780    -0.150     (0)  
@@ -8158,50 +8160,50 @@ Ca            2.451e-03
    CaCO3           5.461e-06   5.470e-06    -5.263    -5.262     0.001     (0)  
    CaH[13C]O3+     1.109e-06   1.017e-06    -5.955    -5.993    -0.037     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    Ca[13C]O3       6.086e-08   6.096e-08    -7.216    -7.215     0.001     (0)  
    CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-H(0)          5.296e-14
-   H2              2.648e-14   2.653e-14   -13.577   -13.576     0.001     (0)  
+H(0)          6.139e-14
+   H2              3.070e-14   3.075e-14   -13.513   -13.512     0.001     (0)  
 O(0)          0.000e+00
-   O2              0.000e+00   0.000e+00   -65.230   -65.229     0.001     (0)  
-   O[18O]          0.000e+00   0.000e+00   -67.629   -67.628     0.001     (0)  
-[13C](-4)     5.356e-23
-   [13C]H4         5.356e-23   5.365e-23   -22.271   -22.270     0.001     (0)  
+   O2              0.000e+00   0.000e+00   -65.358   -65.357     0.001     (0)  
+   O[18O]          0.000e+00   0.000e+00   -67.757   -67.756     0.001     (0)  
+[13C](-4)     9.670e-23
+   [13C]H4         9.670e-23   9.686e-23   -22.015   -22.014     0.001     (0)  
 [13C](4)      6.509e-05
    H[13C]O3-       5.250e-05   4.803e-05    -4.280    -4.318    -0.039     (0)  
    [13C]O2         1.102e-05   1.104e-05    -4.958    -4.957     0.001     (0)  
    CaH[13C]O3+     1.109e-06   1.017e-06    -5.955    -5.993    -0.037     (0)  
-   H[13C]O2[18O]-   1.047e-07   9.583e-08    -6.980    -7.018    -0.039     (0)  
-   H[13C]O[18O]O-   1.047e-07   9.583e-08    -6.980    -7.018    -0.039     (0)  
    H[13C][18O]O2-   1.047e-07   9.583e-08    -6.980    -7.018    -0.039     (0)  
+   H[13C]O[18O]O-   1.047e-07   9.583e-08    -6.980    -7.018    -0.039     (0)  
+   H[13C]O2[18O]-   1.047e-07   9.583e-08    -6.980    -7.018    -0.039     (0)  
    Ca[13C]O3       6.086e-08   6.096e-08    -7.216    -7.215     0.001     (0)  
    [13C]O[18O]     4.582e-08   4.590e-08    -7.339    -7.338     0.001     (0)  
    [13C]O3-2       3.122e-08   2.187e-08    -7.506    -7.660    -0.155     (0)  
+   CaH[13C][18O]O2+   2.212e-09   2.029e-09    -8.655    -8.693    -0.037     (0)  
    CaH[13C]O2[18O]+   2.212e-09   2.029e-09    -8.655    -8.693    -0.037     (0)  
    CaH[13C]O[18O]O+   2.212e-09   2.029e-09    -8.655    -8.693    -0.037     (0)  
-   CaH[13C][18O]O2+   2.212e-09   2.029e-09    -8.655    -8.693    -0.037     (0)  
    Ca[13C]O2[18O]   3.643e-10   3.649e-10    -9.439    -9.438     0.001     (0)  
-   H[13C]O[18O]2-   2.090e-10   1.912e-10    -9.680    -9.719    -0.039     (0)  
-   H[13C][18O]2O-   2.090e-10   1.912e-10    -9.680    -9.719    -0.039     (0)  
    H[13C][18O]O[18O]-   2.090e-10   1.912e-10    -9.680    -9.719    -0.039     (0)  
+   H[13C][18O]2O-   2.090e-10   1.912e-10    -9.680    -9.719    -0.039     (0)  
+   H[13C]O[18O]2-   2.090e-10   1.912e-10    -9.680    -9.719    -0.039     (0)  
    [13C]O2[18O]-2   1.869e-10   1.309e-10    -9.728    -9.883    -0.155     (0)  
-[14C](-4)     4.587e-34
-   [14C]H4         4.587e-34   4.595e-34   -33.338   -33.338     0.001     (0)  
+[14C](-4)     8.282e-34
+   [14C]H4         8.282e-34   8.295e-34   -33.082   -33.081     0.001     (0)  
 [14C](4)      5.615e-16
    H[14C]O3-       4.536e-16   4.149e-16   -15.343   -15.382    -0.039     (0)  
    [14C]O2         9.438e-17   9.453e-17   -16.025   -16.024     0.001     (0)  
    CaH[14C]O3+     9.578e-18   8.786e-18   -17.019   -17.056    -0.037     (0)  
-   H[14C]O2[18O]-   9.049e-19   8.279e-19   -18.043   -18.082    -0.039     (0)  
-   H[14C]O[18O]O-   9.049e-19   8.279e-19   -18.043   -18.082    -0.039     (0)  
    H[14C][18O]O2-   9.049e-19   8.279e-19   -18.043   -18.082    -0.039     (0)  
+   H[14C]O[18O]O-   9.049e-19   8.279e-19   -18.043   -18.082    -0.039     (0)  
+   H[14C]O2[18O]-   9.049e-19   8.279e-19   -18.043   -18.082    -0.039     (0)  
    Ca[14C]O3       5.250e-19   5.259e-19   -18.280   -18.279     0.001     (0)  
    [14C]O[18O]     3.924e-19   3.931e-19   -18.406   -18.406     0.001     (0)  
    [14C]O3-2       2.693e-19   1.887e-19   -18.570   -18.724    -0.155     (0)  
    CaH[14C]O2[18O]+   1.911e-20   1.753e-20   -19.719   -19.756    -0.037     (0)  
-   CaH[14C]O[18O]O+   1.911e-20   1.753e-20   -19.719   -19.756    -0.037     (0)  
    CaH[14C][18O]O2+   1.911e-20   1.753e-20   -19.719   -19.756    -0.037     (0)  
+   CaH[14C]O[18O]O+   1.911e-20   1.753e-20   -19.719   -19.756    -0.037     (0)  
    Ca[14C]O2[18O]   3.143e-21   3.148e-21   -20.503   -20.502     0.001     (0)  
    H[14C]O[18O]2-   1.805e-21   1.652e-21   -20.743   -20.782    -0.039     (0)  
    H[14C][18O]2O-   1.805e-21   1.652e-21   -20.743   -20.782    -0.039     (0)  
@@ -8210,29 +8212,29 @@ O(0)          0.000e+00
 [18O](-2)     1.109e-01
    H2[18O]         1.108e-01   1.991e-03    -0.955    -2.701    -1.746     (0)  
    HCO2[18O]-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
    HC[18O]O2-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
+   HCO[18O]O-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
 [18O](0)      0.000e+00
-   O[18O]          0.000e+00   0.000e+00   -67.629   -67.628     0.001     (0)  
-   [18O]2          0.000e+00   0.000e+00   -70.630   -70.629     0.001     (0)  
+   O[18O]          0.000e+00   0.000e+00   -67.757   -67.756     0.001     (0)  
+   [18O]2          0.000e+00   0.000e+00   -70.758   -70.757     0.001     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
   [13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
-  [13C]H4(g)      -19.41    -22.27   -2.86  [13C]H4
+  [13C]H4(g)      -19.15    -22.01   -2.86  [13C]H4
   [13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
   [13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
   [14C][18O]2(g)  -19.92    -21.42   -1.50  [14C][18O]2
-  [14C]H4(g)      -30.48    -33.34   -2.86  [14C]H4
+  [14C]H4(g)      -30.22    -33.08   -2.86  [14C]H4
   [14C]O2(g)      -14.56    -16.02   -1.47  [14C]O2
   [14C]O[18O](g)  -16.94    -18.72   -1.79  [14C]O[18O]
-  [18O]2(g)       -68.34    -70.63   -2.29  [18O]2
+  [18O]2(g)       -68.47    -70.76   -2.29  [18O]2
   C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
   Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
   Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
@@ -8246,14 +8248,14 @@ O(0)          0.000e+00
   CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
   CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
   Calcite          -0.01     -8.49   -8.48  CaCO3
-  CH4(g)          -17.45    -20.31   -2.86  CH4
+  CH4(g)          -17.20    -20.06   -2.86  CH4
   CO2(g)           -1.53     -3.00   -1.47  CO2
   CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-  H2(g)           -10.43    -13.58   -3.15  H2
+  H2(g)           -10.36    -13.51   -3.15  H2
   H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
   H2O(g)           -1.51     -0.00    1.51  H2O
-  O2(g)           -62.34    -65.23   -2.89  O2
-  O[18O](g)       -65.04    -67.93   -2.89  O[18O]
+  O2(g)           -62.47    -65.36   -2.89  O2
+  O[18O](g)       -65.17    -68.06   -2.89  O[18O]
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -8344,7 +8346,6 @@ Calcite                                     5.00e-04
      R(18O) H2O(l)       	 1.99519e-03	        -4.9936  permil    
      R(18O) OH-          	 1.92122e-03	        -41.881  permil    
      R(18O) H3O+         	 2.04132e-03	         18.014  permil    
-     R(18O) O2(aq)       	 1.99519e-03	        -4.9936  permil    
      R(13C) CO2(aq)      	 1.10672e-02	        -10.111  permil    
      R(14C) CO2(aq)      	 8.73076e-14	         7.4248  pmc       
      R(18O) CO2(aq)      	 2.07915e-03	          36.88  permil    
@@ -8354,6 +8355,8 @@ Calcite                                     5.00e-04
      R(18O) CO3-2        	 1.99519e-03	        -4.9936  permil    
      R(13C) CO3-2        	 1.11474e-02	        -2.9316  permil    
      R(14C) CO3-2        	 8.85785e-14	         7.5329  pmc       
+     R(13C) CH4(aq)      	 1.10672e-02	        -10.111  permil    
+     R(14C) CH4(aq)      	 8.73076e-14	         7.4248  pmc       
      R(18O) Calcite      	 2.05263e-03	         23.653  permil    
      R(13C) Calcite      	 1.11856e-02	        0.47905  permil    
      R(14C) Calcite      	 8.91855e-14	         7.5845  pmc       
@@ -8366,14 +8369,15 @@ Calcite                                     5.00e-04
 
 Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
 Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
-Alpha 18O O2(aq)/H2O(l)                           1   -2.2539e-09             0
 Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1    -4.774e-12             0
+Alpha 18O HCO3-/H2O(l)                            1   -7.7716e-12             0
 Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
 Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1   -1.6162e-09             0
+Alpha 18O CO3-2/H2O(l)                            1   -1.5654e-09             0
 Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
 Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
+Alpha 13C CH4(aq)/CO2(aq)                         1   -7.7716e-13             0
+Alpha 14C CH4(aq)/CO2(aq)                         1   -9.1038e-12             0
 Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
 Alpha 13C Calcite/CO2(aq)                    1.0107        10.641        10.641
 Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
@@ -8391,16 +8395,16 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.989      Charge balance
-                                       pe  =  10.740      Adjusted to redox equilibrium
+                                       pe  =  -1.759      Adjusted to redox equilibrium
                         Activity of water  =   0.998
                  Ionic strength (mol/kgw)  =   7.138e-03
                        Mass of water (kg)  =   9.971e-01
                  Total alkalinity (eq/kg)  =   4.902e-03
                        Total CO2 (mol/kg)  =   5.840e-03
                          Temperature (°C)  =  25.00
-                  Electrical balance (eq)  =   3.295e-13
+                  Electrical balance (eq)  =   5.395e-13
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
-                               Iterations  =  81 (182 overall)
+                               Iterations  = 118 (219 overall)
                                   Total H  = 1.110126e+02
                                   Total O  = 5.540996e+01
 
@@ -8412,14 +8416,14 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
    H3O+            1.111e-07   1.027e-07    -6.954    -6.989    -0.034      0.00
    OH-             1.063e-07   9.713e-08    -6.973    -7.013    -0.039     (0)  
    H2O             5.556e+01   9.980e-01     1.745    -0.001     0.000     18.07
-C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -120.436  -120.435     0.001     (0)  
+C(-4)         3.600e-21
+   CH4             3.600e-21   3.606e-21   -20.444   -20.443     0.001     (0)  
 C(4)          5.840e-03
    HCO3-           4.703e-03   4.303e-03    -2.328    -2.366    -0.039     (0)  
    CO2             9.958e-04   9.974e-04    -3.002    -3.001     0.001     (0)  
    CaHCO3+         9.932e-05   9.111e-05    -4.003    -4.040    -0.037     (0)  
-   HCO2[18O]-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
    HCO[18O]O-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
+   HCO2[18O]-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
    HC[18O]O2-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
    CaCO3           5.461e-06   5.470e-06    -5.263    -5.262     0.001     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
@@ -8428,9 +8432,9 @@ C(4)          5.840e-03
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
+   HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HCO[18O]2-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HC[18O]2O-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
-   HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    CO2[18O]-2      1.677e-08   1.175e-08    -7.776    -7.930    -0.155     (0)  
 Ca            2.451e-03
    Ca+2            2.345e-03   1.659e-03    -2.630    -2.780    -0.150     (0)  
@@ -8438,23 +8442,23 @@ Ca            2.451e-03
    CaCO3           5.461e-06   5.470e-06    -5.263    -5.262     0.001     (0)  
    CaH[13C]O3+     1.109e-06   1.017e-06    -5.955    -5.993    -0.037     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    Ca[13C]O3       6.087e-08   6.097e-08    -7.216    -7.215     0.001     (0)  
    CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-H(0)          4.942e-39
-   H2              2.471e-39   2.475e-39   -38.607   -38.606     0.001     (0)  
-O(0)          1.359e-15
-   O2              6.767e-16   6.779e-16   -15.170   -15.169     0.001     (0)  
-   O[18O]          2.700e-18   2.705e-18   -17.569   -17.568     0.001     (0)  
-[13C](-4)     0.000e+00
-   [13C]H4         0.000e+00   0.000e+00  -122.392  -122.391     0.001     (0)  
+H(0)          4.919e-14
+   H2              2.459e-14   2.463e-14   -13.609   -13.608     0.001     (0)  
+O(0)          0.000e+00
+   O2              0.000e+00   0.000e+00   -65.166   -65.165     0.001     (0)  
+   O[18O]          0.000e+00   0.000e+00   -67.565   -67.564     0.001     (0)  
+[13C](-4)     3.985e-23
+   [13C]H4         3.985e-23   3.991e-23   -22.400   -22.399     0.001     (0)  
 [13C](4)      6.510e-05
    H[13C]O3-       5.251e-05   4.804e-05    -4.280    -4.318    -0.039     (0)  
    [13C]O2         1.102e-05   1.104e-05    -4.958    -4.957     0.001     (0)  
    CaH[13C]O3+     1.109e-06   1.017e-06    -5.955    -5.993    -0.037     (0)  
-   H[13C]O2[18O]-   1.048e-07   9.584e-08    -6.980    -7.018    -0.039     (0)  
    H[13C]O[18O]O-   1.048e-07   9.584e-08    -6.980    -7.018    -0.039     (0)  
+   H[13C]O2[18O]-   1.048e-07   9.584e-08    -6.980    -7.018    -0.039     (0)  
    H[13C][18O]O2-   1.048e-07   9.584e-08    -6.980    -7.018    -0.039     (0)  
    Ca[13C]O3       6.087e-08   6.097e-08    -7.216    -7.215     0.001     (0)  
    [13C]O[18O]     4.583e-08   4.590e-08    -7.339    -7.338     0.001     (0)  
@@ -8463,56 +8467,56 @@ O(0)          1.359e-15
    CaH[13C]O[18O]O+   2.212e-09   2.029e-09    -8.655    -8.693    -0.037     (0)  
    CaH[13C][18O]O2+   2.212e-09   2.029e-09    -8.655    -8.693    -0.037     (0)  
    Ca[13C]O2[18O]   3.643e-10   3.649e-10    -9.438    -9.438     0.001     (0)  
-   H[13C]O[18O]2-   2.090e-10   1.912e-10    -9.680    -9.718    -0.039     (0)  
-   H[13C][18O]2O-   2.090e-10   1.912e-10    -9.680    -9.718    -0.039     (0)  
    H[13C][18O]O[18O]-   2.090e-10   1.912e-10    -9.680    -9.718    -0.039     (0)  
+   H[13C][18O]2O-   2.090e-10   1.912e-10    -9.680    -9.718    -0.039     (0)  
+   H[13C]O[18O]2-   2.090e-10   1.912e-10    -9.680    -9.718    -0.039     (0)  
    [13C]O2[18O]-2   1.869e-10   1.309e-10    -9.728    -9.883    -0.155     (0)  
-[14C](-4)     0.000e+00
-   [14C]H4         0.000e+00   0.000e+00  -133.495  -133.494     0.001     (0)  
+[14C](-4)     3.143e-34
+   [14C]H4         3.143e-34   3.149e-34   -33.503   -33.502     0.001     (0)  
 [14C](4)      5.172e-16
    H[14C]O3-       4.178e-16   3.823e-16   -15.379   -15.418    -0.039     (0)  
    [14C]O2         8.694e-17   8.708e-17   -16.061   -16.060     0.001     (0)  
    CaH[14C]O3+     8.823e-18   8.094e-18   -17.054   -17.092    -0.037     (0)  
-   H[14C]O2[18O]-   8.336e-19   7.627e-19   -18.079   -18.118    -0.039     (0)  
-   H[14C]O[18O]O-   8.336e-19   7.627e-19   -18.079   -18.118    -0.039     (0)  
    H[14C][18O]O2-   8.336e-19   7.627e-19   -18.079   -18.118    -0.039     (0)  
+   H[14C]O[18O]O-   8.336e-19   7.627e-19   -18.079   -18.118    -0.039     (0)  
+   H[14C]O2[18O]-   8.336e-19   7.627e-19   -18.079   -18.118    -0.039     (0)  
    Ca[14C]O3       4.837e-19   4.845e-19   -18.315   -18.315     0.001     (0)  
    [14C]O[18O]     3.615e-19   3.621e-19   -18.442   -18.441     0.001     (0)  
    [14C]O3-2       2.481e-19   1.738e-19   -18.605   -18.760    -0.155     (0)  
    CaH[14C]O2[18O]+   1.760e-20   1.615e-20   -19.754   -19.792    -0.037     (0)  
-   CaH[14C]O[18O]O+   1.760e-20   1.615e-20   -19.754   -19.792    -0.037     (0)  
    CaH[14C][18O]O2+   1.760e-20   1.615e-20   -19.754   -19.792    -0.037     (0)  
+   CaH[14C]O[18O]O+   1.760e-20   1.615e-20   -19.754   -19.792    -0.037     (0)  
    Ca[14C]O2[18O]   2.895e-21   2.900e-21   -20.538   -20.538     0.001     (0)  
-   H[14C]O[18O]2-   1.663e-21   1.522e-21   -20.779   -20.818    -0.039     (0)  
    H[14C][18O]2O-   1.663e-21   1.522e-21   -20.779   -20.818    -0.039     (0)  
    H[14C][18O]O[18O]-   1.663e-21   1.522e-21   -20.779   -20.818    -0.039     (0)  
+   H[14C]O[18O]2-   1.663e-21   1.522e-21   -20.779   -20.818    -0.039     (0)  
    [14C]O2[18O]-2   1.485e-21   1.040e-21   -20.828   -20.983    -0.155     (0)  
 [18O](-2)     1.109e-01
    H2[18O]         1.108e-01   1.991e-03    -0.955    -2.701    -1.746     (0)  
    HCO2[18O]-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
    HC[18O]O2-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
+   HCO[18O]O-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-[18O](0)      2.706e-18
-   O[18O]          2.700e-18   2.705e-18   -17.569   -17.568     0.001     (0)  
-   [18O]2          2.694e-21   2.698e-21   -20.570   -20.569     0.001     (0)  
+[18O](0)      0.000e+00
+   O[18O]          0.000e+00   0.000e+00   -67.565   -67.564     0.001     (0)  
+   [18O]2          0.000e+00   0.000e+00   -70.566   -70.565     0.001     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
   [13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
-  [13C]H4(g)     -119.53   -122.39   -2.86  [13C]H4
+  [13C]H4(g)      -19.54    -22.40   -2.86  [13C]H4
   [13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
   [13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
   [14C][18O]2(g)  -19.96    -21.46   -1.50  [14C][18O]2
-  [14C]H4(g)     -130.63   -133.49   -2.86  [14C]H4
+  [14C]H4(g)      -30.64    -33.50   -2.86  [14C]H4
   [14C]O2(g)      -14.59    -16.06   -1.47  [14C]O2
   [14C]O[18O](g)  -16.97    -18.76   -1.79  [14C]O[18O]
-  [18O]2(g)       -18.28    -20.57   -2.29  [18O]2
+  [18O]2(g)       -68.27    -70.56   -2.29  [18O]2
   C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
   Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
   Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
@@ -8526,14 +8530,14 @@ O(0)          1.359e-15
   CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
   CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
   Calcite          -0.01     -8.49   -8.48  CaCO3
-  CH4(g)         -117.57   -120.43   -2.86  CH4
+  CH4(g)          -17.58    -20.44   -2.86  CH4
   CO2(g)           -1.53     -3.00   -1.47  CO2
   CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-  H2(g)           -35.46    -38.61   -3.15  H2
+  H2(g)           -10.46    -13.61   -3.15  H2
   H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
   H2O(g)           -1.51     -0.00    1.51  H2O
-  O2(g)           -12.28    -15.17   -2.89  O2
-  O[18O](g)       -14.98    -17.87   -2.89  O[18O]
+  O2(g)           -62.27    -65.16   -2.89  O2
+  O[18O](g)       -64.97    -67.86   -2.89  O[18O]
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -8645,11 +8649,11 @@ Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
 Alpha 18O HCO3-/H2O(l)                            1   -6.1062e-12             0
 Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
 Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1   -1.6684e-09             0
+Alpha 18O CO3-2/H2O(l)                            1   -1.7498e-09             0
 Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
 Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
-Alpha 13C CH4(aq)/CO2(aq)                         1    9.3259e-12             0
-Alpha 14C CH4(aq)/CO2(aq)                         1    1.1102e-11             0
+Alpha 13C CH4(aq)/CO2(aq)                         1   -7.8826e-12             0
+Alpha 14C CH4(aq)/CO2(aq)                         1   -7.9936e-12             0
 Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
 Alpha 13C Calcite/CO2(aq)                    1.0107        10.641        10.641
 Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
@@ -8667,16 +8671,16 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.989      Charge balance
-                                       pe  =  -1.375      Adjusted to redox equilibrium
+                                       pe  =  -1.545      Adjusted to redox equilibrium
                         Activity of water  =   0.998
                  Ionic strength (mol/kgw)  =   7.138e-03
                        Mass of water (kg)  =   9.971e-01
                  Total alkalinity (eq/kg)  =   4.902e-03
                        Total CO2 (mol/kg)  =   5.840e-03
                          Temperature (°C)  =  25.00
-                  Electrical balance (eq)  =   3.295e-13
+                  Electrical balance (eq)  =   5.395e-13
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
-                               Iterations  =  71
+                               Iterations  =  95
                                   Total H  = 1.110126e+02
                                   Total O  = 5.540996e+01
 
@@ -8688,25 +8692,25 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
    H3O+            1.111e-07   1.027e-07    -6.954    -6.989    -0.034      0.00
    OH-             1.063e-07   9.713e-08    -6.973    -7.013    -0.039     (0)  
    H2O             5.556e+01   9.980e-01     1.745    -0.001     0.000     18.07
-C(-4)         3.093e-24
-   CH4             3.093e-24   3.099e-24   -23.510   -23.509     0.001     (0)  
+C(-4)         7.068e-23
+   CH4             7.068e-23   7.079e-23   -22.151   -22.150     0.001     (0)  
 C(4)          5.840e-03
    HCO3-           4.703e-03   4.303e-03    -2.328    -2.366    -0.039     (0)  
    CO2             9.958e-04   9.974e-04    -3.002    -3.001     0.001     (0)  
    CaHCO3+         9.932e-05   9.111e-05    -4.003    -4.040    -0.037     (0)  
    HCO2[18O]-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
    HC[18O]O2-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
+   HCO[18O]O-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
    CaCO3           5.461e-06   5.470e-06    -5.263    -5.262     0.001     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CO3-2           2.801e-06   1.962e-06    -5.553    -5.707    -0.155     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
+   HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HCO[18O]2-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HC[18O]2O-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
-   HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    CO2[18O]-2      1.677e-08   1.175e-08    -7.776    -7.930    -0.155     (0)  
 Ca            2.451e-03
    Ca+2            2.345e-03   1.659e-03    -2.630    -2.780    -0.150     (0)  
@@ -8714,81 +8718,81 @@ Ca            2.451e-03
    CaCO3           5.461e-06   5.470e-06    -5.263    -5.262     0.001     (0)  
    CaH[13C]O3+     1.109e-06   1.017e-06    -5.955    -5.993    -0.037     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    Ca[13C]O3       6.088e-08   6.098e-08    -7.216    -7.215     0.001     (0)  
    CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-H(0)          8.421e-15
-   H2              4.211e-15   4.218e-15   -14.376   -14.375     0.001     (0)  
+H(0)          1.841e-14
+   H2              9.206e-15   9.221e-15   -14.036   -14.035     0.001     (0)  
 O(0)          0.000e+00
-   O2              0.000e+00   0.000e+00   -63.633   -63.632     0.001     (0)  
-   O[18O]          0.000e+00   0.000e+00   -66.032   -66.031     0.001     (0)  
-[13C](-4)     3.424e-26
-   [13C]H4         3.424e-26   3.430e-26   -25.465   -25.465     0.001     (0)  
+   O2              0.000e+00   0.000e+00   -64.312   -64.311     0.001     (0)  
+   O[18O]          0.000e+00   0.000e+00   -66.711   -66.710     0.001     (0)  
+[13C](-4)     7.823e-25
+   [13C]H4         7.823e-25   7.836e-25   -24.107   -24.106     0.001     (0)  
 [13C](4)      6.510e-05
    H[13C]O3-       5.251e-05   4.804e-05    -4.280    -4.318    -0.039     (0)  
    [13C]O2         1.102e-05   1.104e-05    -4.958    -4.957     0.001     (0)  
    CaH[13C]O3+     1.109e-06   1.017e-06    -5.955    -5.993    -0.037     (0)  
    H[13C]O2[18O]-   1.048e-07   9.586e-08    -6.980    -7.018    -0.039     (0)  
-   H[13C]O[18O]O-   1.048e-07   9.586e-08    -6.980    -7.018    -0.039     (0)  
    H[13C][18O]O2-   1.048e-07   9.586e-08    -6.980    -7.018    -0.039     (0)  
+   H[13C]O[18O]O-   1.048e-07   9.586e-08    -6.980    -7.018    -0.039     (0)  
    Ca[13C]O3       6.088e-08   6.098e-08    -7.216    -7.215     0.001     (0)  
    [13C]O[18O]     4.583e-08   4.591e-08    -7.339    -7.338     0.001     (0)  
    [13C]O3-2       3.123e-08   2.188e-08    -7.505    -7.660    -0.155     (0)  
-   CaH[13C]O2[18O]+   2.213e-09   2.030e-09    -8.655    -8.693    -0.037     (0)  
    CaH[13C]O[18O]O+   2.213e-09   2.030e-09    -8.655    -8.693    -0.037     (0)  
    CaH[13C][18O]O2+   2.213e-09   2.030e-09    -8.655    -8.693    -0.037     (0)  
+   CaH[13C]O2[18O]+   2.213e-09   2.030e-09    -8.655    -8.693    -0.037     (0)  
    Ca[13C]O2[18O]   3.644e-10   3.650e-10    -9.438    -9.438     0.001     (0)  
-   H[13C]O[18O]2-   2.090e-10   1.912e-10    -9.680    -9.718    -0.039     (0)  
-   H[13C][18O]2O-   2.090e-10   1.912e-10    -9.680    -9.718    -0.039     (0)  
    H[13C][18O]O[18O]-   2.090e-10   1.912e-10    -9.680    -9.718    -0.039     (0)  
+   H[13C][18O]2O-   2.090e-10   1.912e-10    -9.680    -9.718    -0.039     (0)  
+   H[13C]O[18O]2-   2.090e-10   1.912e-10    -9.680    -9.718    -0.039     (0)  
    [13C]O2[18O]-2   1.869e-10   1.310e-10    -9.728    -9.883    -0.155     (0)  
-[14C](-4)     2.488e-37
-   [14C]H4         2.488e-37   2.492e-37   -36.604   -36.603     0.001     (0)  
+[14C](-4)     5.685e-36
+   [14C]H4         5.685e-36   5.694e-36   -35.245   -35.245     0.001     (0)  
 [14C](4)      4.765e-16
    H[14C]O3-       3.849e-16   3.521e-16   -15.415   -15.453    -0.039     (0)  
    [14C]O2         8.009e-17   8.022e-17   -16.096   -16.096     0.001     (0)  
    CaH[14C]O3+     8.128e-18   7.456e-18   -17.090   -17.127    -0.037     (0)  
-   H[14C]O2[18O]-   7.680e-19   7.026e-19   -18.115   -18.153    -0.039     (0)  
-   H[14C]O[18O]O-   7.680e-19   7.026e-19   -18.115   -18.153    -0.039     (0)  
    H[14C][18O]O2-   7.680e-19   7.026e-19   -18.115   -18.153    -0.039     (0)  
+   H[14C]O[18O]O-   7.680e-19   7.026e-19   -18.115   -18.153    -0.039     (0)  
+   H[14C]O2[18O]-   7.680e-19   7.026e-19   -18.115   -18.153    -0.039     (0)  
    Ca[14C]O3       4.456e-19   4.463e-19   -18.351   -18.350     0.001     (0)  
    [14C]O[18O]     3.330e-19   3.336e-19   -18.477   -18.477     0.001     (0)  
    [14C]O3-2       2.286e-19   1.601e-19   -18.641   -18.796    -0.155     (0)  
    CaH[14C]O2[18O]+   1.622e-20   1.488e-20   -19.790   -19.827    -0.037     (0)  
-   CaH[14C]O[18O]O+   1.622e-20   1.488e-20   -19.790   -19.827    -0.037     (0)  
    CaH[14C][18O]O2+   1.622e-20   1.488e-20   -19.790   -19.827    -0.037     (0)  
+   CaH[14C]O[18O]O+   1.622e-20   1.488e-20   -19.790   -19.827    -0.037     (0)  
    Ca[14C]O2[18O]   2.667e-21   2.671e-21   -20.574   -20.573     0.001     (0)  
+   H[14C][18O]O[18O]-   1.532e-21   1.402e-21   -20.815   -20.853    -0.039     (0)  
    H[14C]O[18O]2-   1.532e-21   1.402e-21   -20.815   -20.853    -0.039     (0)  
    H[14C][18O]2O-   1.532e-21   1.402e-21   -20.815   -20.853    -0.039     (0)  
-   H[14C][18O]O[18O]-   1.532e-21   1.402e-21   -20.815   -20.853    -0.039     (0)  
    [14C]O2[18O]-2   1.368e-21   9.585e-22   -20.864   -21.018    -0.155     (0)  
 [18O](-2)     1.109e-01
    H2[18O]         1.108e-01   1.991e-03    -0.955    -2.701    -1.746     (0)  
    HCO2[18O]-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
    HC[18O]O2-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
+   HCO[18O]O-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
 [18O](0)      0.000e+00
-   O[18O]          0.000e+00   0.000e+00   -66.032   -66.031     0.001     (0)  
-   [18O]2          0.000e+00   0.000e+00   -69.033   -69.032     0.001     (0)  
+   O[18O]          0.000e+00   0.000e+00   -66.711   -66.710     0.001     (0)  
+   [18O]2          0.000e+00   0.000e+00   -69.712   -69.711     0.001     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
   [13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
-  [13C]H4(g)      -22.60    -25.46   -2.86  [13C]H4
+  [13C]H4(g)      -21.25    -24.11   -2.86  [13C]H4
   [13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
   [13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
   [14C][18O]2(g)  -19.99    -21.50   -1.50  [14C][18O]2
-  [14C]H4(g)      -33.74    -36.60   -2.86  [14C]H4
+  [14C]H4(g)      -32.38    -35.24   -2.86  [14C]H4
   [14C]O2(g)      -14.63    -16.10   -1.47  [14C]O2
   [14C]O[18O](g)  -17.01    -18.80   -1.79  [14C]O[18O]
-  [18O]2(g)       -66.74    -69.03   -2.29  [18O]2
+  [18O]2(g)       -67.42    -69.71   -2.29  [18O]2
   C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
   Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
   Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
@@ -8802,14 +8806,14 @@ O(0)          0.000e+00
   CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
   CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
   Calcite          -0.01     -8.49   -8.48  CaCO3
-  CH4(g)          -20.65    -23.51   -2.86  CH4
+  CH4(g)          -19.29    -22.15   -2.86  CH4
   CO2(g)           -1.53     -3.00   -1.47  CO2
   CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-  H2(g)           -11.22    -14.37   -3.15  H2
+  H2(g)           -10.89    -14.04   -3.15  H2
   H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
   H2O(g)           -1.51     -0.00    1.51  H2O
-  O2(g)           -60.74    -63.63   -2.89  O2
-  O[18O](g)       -63.44    -66.33   -2.89  O[18O]
+  O2(g)           -61.42    -64.31   -2.89  O2
+  O[18O](g)       -64.12    -67.01   -2.89  O[18O]
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -8916,12 +8920,12 @@ Calcite                                     5.00e-04
 
 Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
 Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
-Alpha 18O O2(aq)/H2O(l)                           1   -2.2675e-09             0
+Alpha 18O O2(aq)/H2O(l)                           1    -2.245e-09             0
 Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1   -6.1062e-12             0
+Alpha 18O HCO3-/H2O(l)                            1   -3.4417e-12             0
 Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
 Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1   -1.6194e-09             0
+Alpha 18O CO3-2/H2O(l)                            1   -1.6309e-09             0
 Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
 Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
 Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
@@ -8941,16 +8945,16 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.989      Charge balance
-                                       pe  =  11.034      Adjusted to redox equilibrium
+                                       pe  =  10.690      Adjusted to redox equilibrium
                         Activity of water  =   0.998
                  Ionic strength (mol/kgw)  =   7.138e-03
                        Mass of water (kg)  =   9.971e-01
                  Total alkalinity (eq/kg)  =   4.902e-03
                        Total CO2 (mol/kg)  =   5.840e-03
                          Temperature (°C)  =  25.00
-                  Electrical balance (eq)  =   3.296e-13
+                  Electrical balance (eq)  =   5.395e-13
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
-                               Iterations  = 100
+                               Iterations  =  98
                                   Total H  = 1.110126e+02
                                   Total O  = 5.540996e+01
 
@@ -8963,14 +8967,14 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
    OH-             1.063e-07   9.713e-08    -6.973    -7.013    -0.039     (0)  
    H2O             5.556e+01   9.980e-01     1.745    -0.001     0.000     18.07
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -122.787  -122.786     0.001     (0)  
+   CH4             0.000e+00   0.000e+00  -120.033  -120.032     0.001     (0)  
 C(4)          5.840e-03
    HCO3-           4.703e-03   4.303e-03    -2.328    -2.366    -0.039     (0)  
    CO2             9.958e-04   9.974e-04    -3.002    -3.001     0.001     (0)  
    CaHCO3+         9.932e-05   9.111e-05    -4.003    -4.040    -0.037     (0)  
-   HCO2[18O]-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
    HC[18O]O2-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
+   HCO[18O]O-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
+   HCO2[18O]-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
    CaCO3           5.461e-06   5.470e-06    -5.263    -5.262     0.001     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CO3-2           2.801e-06   1.962e-06    -5.553    -5.707    -0.155     (0)  
@@ -8978,9 +8982,9 @@ C(4)          5.840e-03
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
+   HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HCO[18O]2-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HC[18O]2O-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
-   HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    CO2[18O]-2      1.677e-08   1.175e-08    -7.776    -7.930    -0.155     (0)  
 Ca            2.451e-03
    Ca+2            2.345e-03   1.659e-03    -2.630    -2.780    -0.150     (0)  
@@ -8988,50 +8992,50 @@ Ca            2.451e-03
    CaCO3           5.461e-06   5.470e-06    -5.263    -5.262     0.001     (0)  
    CaH[13C]O3+     1.109e-06   1.017e-06    -5.955    -5.993    -0.037     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    Ca[13C]O3       6.089e-08   6.099e-08    -7.215    -7.215     0.001     (0)  
    CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-H(0)          1.277e-39
-   H2              6.384e-40   6.394e-40   -39.195   -39.194     0.001     (0)  
-O(0)          2.036e-14
-   O2              1.014e-14   1.015e-14   -13.994   -13.993     0.001     (0)  
-   O[18O]          4.045e-17   4.052e-17   -16.393   -16.392     0.001     (0)  
+H(0)          6.232e-39
+   H2              3.116e-39   3.121e-39   -38.506   -38.506     0.001     (0)  
+O(0)          8.545e-16
+   O2              4.255e-16   4.262e-16   -15.371   -15.370     0.001     (0)  
+   O[18O]          1.698e-18   1.701e-18   -17.770   -17.769     0.001     (0)  
 [13C](-4)     0.000e+00
-   [13C]H4         0.000e+00   0.000e+00  -124.742  -124.742     0.001     (0)  
+   [13C]H4         0.000e+00   0.000e+00  -121.988  -121.988     0.001     (0)  
 [13C](4)      6.511e-05
    H[13C]O3-       5.252e-05   4.805e-05    -4.280    -4.318    -0.039     (0)  
    [13C]O2         1.102e-05   1.104e-05    -4.958    -4.957     0.001     (0)  
    CaH[13C]O3+     1.109e-06   1.017e-06    -5.955    -5.993    -0.037     (0)  
-   H[13C]O2[18O]-   1.048e-07   9.587e-08    -6.980    -7.018    -0.039     (0)  
-   H[13C]O[18O]O-   1.048e-07   9.587e-08    -6.980    -7.018    -0.039     (0)  
    H[13C][18O]O2-   1.048e-07   9.587e-08    -6.980    -7.018    -0.039     (0)  
+   H[13C]O[18O]O-   1.048e-07   9.587e-08    -6.980    -7.018    -0.039     (0)  
+   H[13C]O2[18O]-   1.048e-07   9.587e-08    -6.980    -7.018    -0.039     (0)  
    Ca[13C]O3       6.089e-08   6.099e-08    -7.215    -7.215     0.001     (0)  
    [13C]O[18O]     4.584e-08   4.591e-08    -7.339    -7.338     0.001     (0)  
    [13C]O3-2       3.123e-08   2.188e-08    -7.505    -7.660    -0.155     (0)  
+   CaH[13C][18O]O2+   2.213e-09   2.030e-09    -8.655    -8.693    -0.037     (0)  
    CaH[13C]O2[18O]+   2.213e-09   2.030e-09    -8.655    -8.693    -0.037     (0)  
    CaH[13C]O[18O]O+   2.213e-09   2.030e-09    -8.655    -8.693    -0.037     (0)  
-   CaH[13C][18O]O2+   2.213e-09   2.030e-09    -8.655    -8.693    -0.037     (0)  
    Ca[13C]O2[18O]   3.644e-10   3.650e-10    -9.438    -9.438     0.001     (0)  
-   H[13C]O[18O]2-   2.091e-10   1.913e-10    -9.680    -9.718    -0.039     (0)  
-   H[13C][18O]2O-   2.091e-10   1.913e-10    -9.680    -9.718    -0.039     (0)  
    H[13C][18O]O[18O]-   2.091e-10   1.913e-10    -9.680    -9.718    -0.039     (0)  
+   H[13C][18O]2O-   2.091e-10   1.913e-10    -9.680    -9.718    -0.039     (0)  
+   H[13C]O[18O]2-   2.091e-10   1.913e-10    -9.680    -9.718    -0.039     (0)  
    [13C]O2[18O]-2   1.869e-10   1.310e-10    -9.728    -9.883    -0.155     (0)  
 [14C](-4)     0.000e+00
-   [14C]H4         0.000e+00   0.000e+00  -135.917  -135.916     0.001     (0)  
+   [14C]H4         0.000e+00   0.000e+00  -133.163  -133.162     0.001     (0)  
 [14C](4)      4.390e-16
    H[14C]O3-       3.546e-16   3.244e-16   -15.450   -15.489    -0.039     (0)  
    [14C]O2         7.378e-17   7.390e-17   -16.132   -16.131     0.001     (0)  
    CaH[14C]O3+     7.488e-18   6.869e-18   -17.126   -17.163    -0.037     (0)  
-   H[14C]O2[18O]-   7.075e-19   6.473e-19   -18.150   -18.189    -0.039     (0)  
-   H[14C]O[18O]O-   7.075e-19   6.473e-19   -18.150   -18.189    -0.039     (0)  
    H[14C][18O]O2-   7.075e-19   6.473e-19   -18.150   -18.189    -0.039     (0)  
+   H[14C]O[18O]O-   7.075e-19   6.473e-19   -18.150   -18.189    -0.039     (0)  
+   H[14C]O2[18O]-   7.075e-19   6.473e-19   -18.150   -18.189    -0.039     (0)  
    Ca[14C]O3       4.105e-19   4.112e-19   -18.387   -18.386     0.001     (0)  
    [14C]O[18O]     3.068e-19   3.073e-19   -18.513   -18.512     0.001     (0)  
    [14C]O3-2       2.106e-19   1.475e-19   -18.677   -18.831    -0.155     (0)  
    CaH[14C]O2[18O]+   1.494e-20   1.370e-20   -19.826   -19.863    -0.037     (0)  
-   CaH[14C]O[18O]O+   1.494e-20   1.370e-20   -19.826   -19.863    -0.037     (0)  
    CaH[14C][18O]O2+   1.494e-20   1.370e-20   -19.826   -19.863    -0.037     (0)  
+   CaH[14C]O[18O]O+   1.494e-20   1.370e-20   -19.826   -19.863    -0.037     (0)  
    Ca[14C]O2[18O]   2.457e-21   2.461e-21   -20.610   -20.609     0.001     (0)  
    H[14C]O[18O]2-   1.412e-21   1.291e-21   -20.850   -20.889    -0.039     (0)  
    H[14C][18O]2O-   1.412e-21   1.291e-21   -20.850   -20.889    -0.039     (0)  
@@ -9040,29 +9044,29 @@ O(0)          2.036e-14
 [18O](-2)     1.109e-01
    H2[18O]         1.108e-01   1.991e-03    -0.955    -2.701    -1.746     (0)  
    HCO2[18O]-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
    HC[18O]O2-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
+   HCO[18O]O-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-[18O](0)      4.053e-17
-   O[18O]          4.045e-17   4.052e-17   -16.393   -16.392     0.001     (0)  
-   [18O]2          4.035e-20   4.042e-20   -19.394   -19.393     0.001     (0)  
+[18O](0)      1.701e-18
+   O[18O]          1.698e-18   1.701e-18   -17.770   -17.769     0.001     (0)  
+   [18O]2          1.694e-21   1.697e-21   -20.771   -20.770     0.001     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
   [13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
-  [13C]H4(g)     -121.88   -124.74   -2.86  [13C]H4
+  [13C]H4(g)     -119.13   -121.99   -2.86  [13C]H4
   [13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
   [13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
   [14C][18O]2(g)  -20.03    -21.53   -1.50  [14C][18O]2
-  [14C]H4(g)     -133.06   -135.92   -2.86  [14C]H4
+  [14C]H4(g)     -130.30   -133.16   -2.86  [14C]H4
   [14C]O2(g)      -14.66    -16.13   -1.47  [14C]O2
   [14C]O[18O](g)  -17.04    -18.83   -1.79  [14C]O[18O]
-  [18O]2(g)       -17.10    -19.39   -2.29  [18O]2
+  [18O]2(g)       -18.48    -20.77   -2.29  [18O]2
   C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
   Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
   Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
@@ -9076,14 +9080,14 @@ O(0)          2.036e-14
   CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
   CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
   Calcite          -0.01     -8.49   -8.48  CaCO3
-  CH4(g)         -119.93   -122.79   -2.86  CH4
+  CH4(g)         -117.17   -120.03   -2.86  CH4
   CO2(g)           -1.53     -3.00   -1.47  CO2
   CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-  H2(g)           -36.04    -39.19   -3.15  H2
+  H2(g)           -35.36    -38.51   -3.15  H2
   H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
   H2O(g)           -1.51     -0.00    1.51  H2O
-  O2(g)           -11.10    -13.99   -2.89  O2
-  O[18O](g)       -13.80    -16.69   -2.89  O[18O]
+  O2(g)           -12.48    -15.37   -2.89  O2
+  O[18O](g)       -15.18    -18.07   -2.89  O[18O]
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -9107,6 +9111,12 @@ Beginning of batch-reaction calculations.
 
 Reaction step 1.
 
+WARNING: Maximum iterations exceeded, 100
+
+WARNING: Numerical method failed with this set of convergence parameters.
+
+WARNING: Trying reduced tolerance 1e-16 ...
+
 Using solution 1.	Solution after simulation 39.
 Using solid solution assemblage 1.	With [14C]
 Using reaction 1.	
@@ -9190,12 +9200,12 @@ Calcite                                     5.00e-04
 
 Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
 Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
-Alpha 18O O2(aq)/H2O(l)                           1    -2.241e-09             0
+Alpha 18O O2(aq)/H2O(l)                           1   -2.2448e-09             0
 Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
 Alpha 18O HCO3-/H2O(l)                            1   -2.7756e-12             0
 Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
 Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1    -1.758e-09             0
+Alpha 18O CO3-2/H2O(l)                            1   -1.6954e-09             0
 Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
 Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
 Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
@@ -9215,16 +9225,16 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.989      Charge balance
-                                       pe  =  11.084      Adjusted to redox equilibrium
+                                       pe  =  10.980      Adjusted to redox equilibrium
                         Activity of water  =   0.998
                  Ionic strength (mol/kgw)  =   7.138e-03
                        Mass of water (kg)  =   9.971e-01
                  Total alkalinity (eq/kg)  =   4.902e-03
                        Total CO2 (mol/kg)  =   5.840e-03
                          Temperature (°C)  =  25.00
-                  Electrical balance (eq)  =   3.295e-13
+                  Electrical balance (eq)  =   5.395e-13
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
-                               Iterations  =  70
+                               Iterations  =  70 (171 overall)
                                   Total H  = 1.110126e+02
                                   Total O  = 5.540996e+01
 
@@ -9237,24 +9247,24 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
    OH-             1.063e-07   9.713e-08    -6.973    -7.013    -0.039     (0)  
    H2O             5.556e+01   9.980e-01     1.745    -0.001     0.000     18.07
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -123.182  -123.181     0.001     (0)  
+   CH4             0.000e+00   0.000e+00  -122.356  -122.355     0.001     (0)  
 C(4)          5.840e-03
    HCO3-           4.703e-03   4.303e-03    -2.328    -2.366    -0.039     (0)  
    CO2             9.958e-04   9.974e-04    -3.002    -3.001     0.001     (0)  
    CaHCO3+         9.932e-05   9.111e-05    -4.003    -4.040    -0.037     (0)  
-   HCO2[18O]-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
    HCO[18O]O-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
+   HCO2[18O]-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
    HC[18O]O2-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
    CaCO3           5.461e-06   5.470e-06    -5.263    -5.262     0.001     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CO3-2           2.801e-06   1.962e-06    -5.553    -5.707    -0.155     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
+   HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HCO[18O]2-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HC[18O]2O-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
-   HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    CO2[18O]-2      1.677e-08   1.175e-08    -7.776    -7.930    -0.155     (0)  
 Ca            2.451e-03
    Ca+2            2.345e-03   1.659e-03    -2.630    -2.780    -0.150     (0)  
@@ -9262,23 +9272,23 @@ Ca            2.451e-03
    CaCO3           5.461e-06   5.470e-06    -5.263    -5.262     0.001     (0)  
    CaH[13C]O3+     1.109e-06   1.017e-06    -5.955    -5.992    -0.037     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    Ca[13C]O3       6.089e-08   6.099e-08    -7.215    -7.215     0.001     (0)  
    CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-H(0)          1.017e-39
-   H2              5.084e-40   5.093e-40   -39.294   -39.293     0.001     (0)  
-O(0)          3.209e-14
-   O2              1.598e-14   1.601e-14   -13.796   -13.796     0.001     (0)  
-   O[18O]          6.377e-17   6.388e-17   -16.195   -16.195     0.001     (0)  
+H(0)          1.636e-39
+   H2              8.182e-40   8.195e-40   -39.087   -39.086     0.001     (0)  
+O(0)          1.239e-14
+   O2              6.172e-15   6.182e-15   -14.210   -14.209     0.001     (0)  
+   O[18O]          2.463e-17   2.467e-17   -16.609   -16.608     0.001     (0)  
 [13C](-4)     0.000e+00
-   [13C]H4         0.000e+00   0.000e+00  -125.138  -125.137     0.001     (0)  
+   [13C]H4         0.000e+00   0.000e+00  -124.311  -124.311     0.001     (0)  
 [13C](4)      6.512e-05
    H[13C]O3-       5.253e-05   4.805e-05    -4.280    -4.318    -0.039     (0)  
    [13C]O2         1.102e-05   1.104e-05    -4.958    -4.957     0.001     (0)  
    CaH[13C]O3+     1.109e-06   1.017e-06    -5.955    -5.992    -0.037     (0)  
-   H[13C]O2[18O]-   1.048e-07   9.588e-08    -6.980    -7.018    -0.039     (0)  
    H[13C]O[18O]O-   1.048e-07   9.588e-08    -6.980    -7.018    -0.039     (0)  
+   H[13C]O2[18O]-   1.048e-07   9.588e-08    -6.980    -7.018    -0.039     (0)  
    H[13C][18O]O2-   1.048e-07   9.588e-08    -6.980    -7.018    -0.039     (0)  
    Ca[13C]O3       6.089e-08   6.099e-08    -7.215    -7.215     0.001     (0)  
    [13C]O[18O]     4.584e-08   4.592e-08    -7.339    -7.338     0.001     (0)  
@@ -9287,56 +9297,56 @@ O(0)          3.209e-14
    CaH[13C]O[18O]O+   2.213e-09   2.030e-09    -8.655    -8.692    -0.037     (0)  
    CaH[13C][18O]O2+   2.213e-09   2.030e-09    -8.655    -8.692    -0.037     (0)  
    Ca[13C]O2[18O]   3.645e-10   3.651e-10    -9.438    -9.438     0.001     (0)  
-   H[13C]O[18O]2-   2.091e-10   1.913e-10    -9.680    -9.718    -0.039     (0)  
-   H[13C][18O]2O-   2.091e-10   1.913e-10    -9.680    -9.718    -0.039     (0)  
    H[13C][18O]O[18O]-   2.091e-10   1.913e-10    -9.680    -9.718    -0.039     (0)  
+   H[13C][18O]2O-   2.091e-10   1.913e-10    -9.680    -9.718    -0.039     (0)  
+   H[13C]O[18O]2-   2.091e-10   1.913e-10    -9.680    -9.718    -0.039     (0)  
    [13C]O2[18O]-2   1.870e-10   1.310e-10    -9.728    -9.883    -0.155     (0)  
 [14C](-4)     0.000e+00
-   [14C]H4         0.000e+00   0.000e+00  -136.348  -136.347     0.001     (0)  
+   [14C]H4         0.000e+00   0.000e+00  -135.521  -135.521     0.001     (0)  
 [14C](4)      4.044e-16
    H[14C]O3-       3.267e-16   2.989e-16   -15.486   -15.525    -0.039     (0)  
    [14C]O2         6.797e-17   6.808e-17   -16.168   -16.167     0.001     (0)  
    CaH[14C]O3+     6.898e-18   6.328e-18   -17.161   -17.199    -0.037     (0)  
-   H[14C]O2[18O]-   6.518e-19   5.963e-19   -18.186   -18.225    -0.039     (0)  
-   H[14C]O[18O]O-   6.518e-19   5.963e-19   -18.186   -18.225    -0.039     (0)  
    H[14C][18O]O2-   6.518e-19   5.963e-19   -18.186   -18.225    -0.039     (0)  
+   H[14C]O[18O]O-   6.518e-19   5.963e-19   -18.186   -18.225    -0.039     (0)  
+   H[14C]O2[18O]-   6.518e-19   5.963e-19   -18.186   -18.225    -0.039     (0)  
    Ca[14C]O3       3.782e-19   3.788e-19   -18.422   -18.422     0.001     (0)  
    [14C]O[18O]     2.826e-19   2.831e-19   -18.549   -18.548     0.001     (0)  
    [14C]O3-2       1.940e-19   1.359e-19   -18.712   -18.867    -0.155     (0)  
    CaH[14C]O2[18O]+   1.376e-20   1.263e-20   -19.861   -19.899    -0.037     (0)  
-   CaH[14C]O[18O]O+   1.376e-20   1.263e-20   -19.861   -19.899    -0.037     (0)  
    CaH[14C][18O]O2+   1.376e-20   1.263e-20   -19.861   -19.899    -0.037     (0)  
+   CaH[14C]O[18O]O+   1.376e-20   1.263e-20   -19.861   -19.899    -0.037     (0)  
    Ca[14C]O2[18O]   2.263e-21   2.267e-21   -20.645   -20.645     0.001     (0)  
-   H[14C]O[18O]2-   1.300e-21   1.190e-21   -20.886   -20.925    -0.039     (0)  
    H[14C][18O]2O-   1.300e-21   1.190e-21   -20.886   -20.925    -0.039     (0)  
    H[14C][18O]O[18O]-   1.300e-21   1.190e-21   -20.886   -20.925    -0.039     (0)  
+   H[14C]O[18O]2-   1.300e-21   1.190e-21   -20.886   -20.925    -0.039     (0)  
    [14C]O2[18O]-2   1.161e-21   8.134e-22   -20.935   -21.090    -0.155     (0)  
 [18O](-2)     1.109e-01
    H2[18O]         1.108e-01   1.991e-03    -0.955    -2.701    -1.746     (0)  
    HCO2[18O]-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
    HC[18O]O2-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
+   HCO[18O]O-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-[18O](0)      6.390e-17
-   O[18O]          6.377e-17   6.388e-17   -16.195   -16.195     0.001     (0)  
-   [18O]2          6.362e-20   6.372e-20   -19.196   -19.196     0.001     (0)  
+   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+[18O](0)      2.468e-17
+   O[18O]          2.463e-17   2.467e-17   -16.609   -16.608     0.001     (0)  
+   [18O]2          2.457e-20   2.461e-20   -19.610   -19.609     0.001     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
   [13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
-  [13C]H4(g)     -122.28   -125.14   -2.86  [13C]H4
+  [13C]H4(g)     -121.45   -124.31   -2.86  [13C]H4
   [13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
   [13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
   [14C][18O]2(g)  -20.06    -21.57   -1.50  [14C][18O]2
-  [14C]H4(g)     -133.49   -136.35   -2.86  [14C]H4
+  [14C]H4(g)     -132.66   -135.52   -2.86  [14C]H4
   [14C]O2(g)      -14.70    -16.17   -1.47  [14C]O2
   [14C]O[18O](g)  -17.08    -18.87   -1.79  [14C]O[18O]
-  [18O]2(g)       -16.91    -19.20   -2.29  [18O]2
+  [18O]2(g)       -17.32    -19.61   -2.29  [18O]2
   C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
   Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
   Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
@@ -9350,14 +9360,14 @@ O(0)          3.209e-14
   CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
   CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
   Calcite          -0.01     -8.49   -8.48  CaCO3
-  CH4(g)         -120.32   -123.18   -2.86  CH4
+  CH4(g)         -119.49   -122.35   -2.86  CH4
   CO2(g)           -1.53     -3.00   -1.47  CO2
   CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-  H2(g)           -36.14    -39.29   -3.15  H2
+  H2(g)           -35.94    -39.09   -3.15  H2
   H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
   H2O(g)           -1.51     -0.00    1.51  H2O
-  O2(g)           -10.90    -13.80   -2.89  O2
-  O[18O](g)       -13.60    -16.50   -2.89  O[18O]
+  O2(g)           -11.32    -14.21   -2.89  O2
+  O[18O](g)       -14.02    -16.91   -2.89  O[18O]
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -9381,12 +9391,6 @@ Beginning of batch-reaction calculations.
 
 Reaction step 1.
 
-WARNING: Maximum iterations exceeded, 100
-
-WARNING: Numerical method failed with this set of convergence parameters.
-
-WARNING: Trying reduced tolerance 1e-16 ...
-
 Using solution 1.	Solution after simulation 40.
 Using solid solution assemblage 1.	With [14C]
 Using reaction 1.	
@@ -9448,7 +9452,6 @@ Calcite                                     5.00e-04
      R(18O) H2O(l)       	 1.99519e-03	         -4.993  permil    
      R(18O) OH-          	 1.92122e-03	         -41.88  permil    
      R(18O) H3O+         	 2.04132e-03	         18.015  permil    
-     R(18O) O2(aq)       	 1.99519e-03	         -4.993  permil    
      R(13C) CO2(aq)      	 1.10721e-02	        -9.6709  permil    
      R(14C) CO2(aq)      	 6.28814e-14	         5.3476  pmc       
      R(18O) CO2(aq)      	 2.07915e-03	         36.881  permil    
@@ -9458,6 +9461,8 @@ Calcite                                     5.00e-04
      R(18O) CO3-2        	 1.99519e-03	         -4.993  permil    
      R(13C) CO3-2        	 1.11524e-02	        -2.4887  permil    
      R(14C) CO3-2        	 6.37967e-14	         5.4254  pmc       
+     R(13C) CH4(aq)      	 1.10721e-02	        -9.6709  permil    
+     R(14C) CH4(aq)      	 6.28814e-14	         5.3476  pmc       
      R(18O) Calcite      	 2.05263e-03	         23.653  permil    
      R(13C) Calcite      	 1.11905e-02	        0.92343  permil    
      R(14C) Calcite      	 6.42339e-14	         5.4626  pmc       
@@ -9470,14 +9475,15 @@ Calcite                                     5.00e-04
 
 Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
 Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
-Alpha 18O O2(aq)/H2O(l)                           1   -2.2811e-09             0
 Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1   -1.7764e-12             0
+Alpha 18O HCO3-/H2O(l)                            1   -4.3299e-12             0
 Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
 Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1    -1.753e-09             0
+Alpha 18O CO3-2/H2O(l)                            1   -1.5644e-09             0
 Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
 Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
+Alpha 13C CH4(aq)/CO2(aq)                         1    6.2172e-12             0
+Alpha 14C CH4(aq)/CO2(aq)                         1    1.6653e-11             0
 Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
 Alpha 13C Calcite/CO2(aq)                    1.0107        10.641        10.641
 Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
@@ -9495,16 +9501,16 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.989      Charge balance
-                                       pe  =  10.786      Adjusted to redox equilibrium
+                                       pe  =  -1.371      Adjusted to redox equilibrium
                         Activity of water  =   0.998
                  Ionic strength (mol/kgw)  =   7.138e-03
                        Mass of water (kg)  =   9.971e-01
                  Total alkalinity (eq/kg)  =   4.902e-03
                        Total CO2 (mol/kg)  =   5.840e-03
                          Temperature (°C)  =  25.00
-                  Electrical balance (eq)  =   3.295e-13
+                  Electrical balance (eq)  =   5.395e-13
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
-                               Iterations  = 163 (264 overall)
+                               Iterations  =  83
                                   Total H  = 1.110126e+02
                                   Total O  = 5.540996e+01
 
@@ -9516,15 +9522,15 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
    H3O+            1.111e-07   1.027e-07    -6.954    -6.989    -0.034      0.00
    OH-             1.063e-07   9.713e-08    -6.973    -7.013    -0.039     (0)  
    H2O             5.556e+01   9.980e-01     1.745    -0.001     0.000     18.07
-C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -120.803  -120.802     0.001     (0)  
+C(-4)         2.861e-24
+   CH4             2.861e-24   2.865e-24   -23.544   -23.543     0.001     (0)  
 C(4)          5.840e-03
    HCO3-           4.703e-03   4.303e-03    -2.328    -2.366    -0.039     (0)  
    CO2             9.958e-04   9.974e-04    -3.002    -3.001     0.001     (0)  
    CaHCO3+         9.932e-05   9.111e-05    -4.003    -4.040    -0.037     (0)  
    HCO2[18O]-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
    HC[18O]O2-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
+   HCO[18O]O-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
    CaCO3           5.461e-06   5.470e-06    -5.263    -5.262     0.001     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CO3-2           2.801e-06   1.962e-06    -5.553    -5.707    -0.155     (0)  
@@ -9532,9 +9538,9 @@ C(4)          5.840e-03
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
+   HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HCO[18O]2-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HC[18O]2O-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
-   HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    CO2[18O]-2      1.677e-08   1.175e-08    -7.776    -7.930    -0.155     (0)  
 Ca            2.451e-03
    Ca+2            2.345e-03   1.659e-03    -2.630    -2.780    -0.150     (0)  
@@ -9542,81 +9548,81 @@ Ca            2.451e-03
    CaCO3           5.461e-06   5.470e-06    -5.263    -5.262     0.001     (0)  
    CaH[13C]O3+     1.109e-06   1.018e-06    -5.955    -5.992    -0.037     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    Ca[13C]O3       6.090e-08   6.100e-08    -7.215    -7.215     0.001     (0)  
    CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-H(0)          4.000e-39
-   H2              2.000e-39   2.003e-39   -38.699   -38.698     0.001     (0)  
-O(0)          2.074e-15
-   O2              1.033e-15   1.035e-15   -14.986   -14.985     0.001     (0)  
-   O[18O]          4.122e-18   4.129e-18   -17.385   -17.384     0.001     (0)  
-[13C](-4)     0.000e+00
-   [13C]H4         0.000e+00   0.000e+00  -122.759  -122.758     0.001     (0)  
+H(0)          8.258e-15
+   H2              4.129e-15   4.136e-15   -14.384   -14.383     0.001     (0)  
+O(0)          0.000e+00
+   O2              0.000e+00   0.000e+00   -63.616   -63.615     0.001     (0)  
+   O[18O]          0.000e+00   0.000e+00   -66.015   -66.014     0.001     (0)  
+[13C](-4)     3.167e-26
+   [13C]H4         3.167e-26   3.172e-26   -25.499   -25.499     0.001     (0)  
 [13C](4)      6.513e-05
    H[13C]O3-       5.253e-05   4.806e-05    -4.280    -4.318    -0.039     (0)  
    [13C]O2         1.103e-05   1.104e-05    -4.958    -4.957     0.001     (0)  
    CaH[13C]O3+     1.109e-06   1.018e-06    -5.955    -5.992    -0.037     (0)  
    H[13C]O2[18O]-   1.048e-07   9.589e-08    -6.980    -7.018    -0.039     (0)  
-   H[13C]O[18O]O-   1.048e-07   9.589e-08    -6.980    -7.018    -0.039     (0)  
    H[13C][18O]O2-   1.048e-07   9.589e-08    -6.980    -7.018    -0.039     (0)  
+   H[13C]O[18O]O-   1.048e-07   9.589e-08    -6.980    -7.018    -0.039     (0)  
    Ca[13C]O3       6.090e-08   6.100e-08    -7.215    -7.215     0.001     (0)  
    [13C]O[18O]     4.585e-08   4.592e-08    -7.339    -7.338     0.001     (0)  
    [13C]O3-2       3.124e-08   2.188e-08    -7.505    -7.660    -0.155     (0)  
-   CaH[13C]O2[18O]+   2.213e-09   2.030e-09    -8.655    -8.692    -0.037     (0)  
    CaH[13C]O[18O]O+   2.213e-09   2.030e-09    -8.655    -8.692    -0.037     (0)  
    CaH[13C][18O]O2+   2.213e-09   2.030e-09    -8.655    -8.692    -0.037     (0)  
+   CaH[13C]O2[18O]+   2.213e-09   2.030e-09    -8.655    -8.692    -0.037     (0)  
    Ca[13C]O2[18O]   3.645e-10   3.651e-10    -9.438    -9.438     0.001     (0)  
-   H[13C]O[18O]2-   2.091e-10   1.913e-10    -9.680    -9.718    -0.039     (0)  
-   H[13C][18O]2O-   2.091e-10   1.913e-10    -9.680    -9.718    -0.039     (0)  
    H[13C][18O]O[18O]-   2.091e-10   1.913e-10    -9.680    -9.718    -0.039     (0)  
+   H[13C][18O]2O-   2.091e-10   1.913e-10    -9.680    -9.718    -0.039     (0)  
+   H[13C]O[18O]2-   2.091e-10   1.913e-10    -9.680    -9.718    -0.039     (0)  
    [13C]O2[18O]-2   1.870e-10   1.310e-10    -9.728    -9.883    -0.155     (0)  
-[14C](-4)     0.000e+00
-   [14C]H4         0.000e+00   0.000e+00  -134.004  -134.004     0.001     (0)  
+[14C](-4)     1.799e-37
+   [14C]H4         1.799e-37   1.802e-37   -36.745   -36.744     0.001     (0)  
 [14C](4)      3.725e-16
    H[14C]O3-       3.009e-16   2.753e-16   -15.522   -15.560    -0.039     (0)  
    [14C]O2         6.262e-17   6.272e-17   -16.203   -16.203     0.001     (0)  
    CaH[14C]O3+     6.355e-18   5.829e-18   -17.197   -17.234    -0.037     (0)  
-   H[14C]O2[18O]-   6.004e-19   5.493e-19   -18.222   -18.260    -0.039     (0)  
-   H[14C]O[18O]O-   6.004e-19   5.493e-19   -18.222   -18.260    -0.039     (0)  
    H[14C][18O]O2-   6.004e-19   5.493e-19   -18.222   -18.260    -0.039     (0)  
+   H[14C]O[18O]O-   6.004e-19   5.493e-19   -18.222   -18.260    -0.039     (0)  
+   H[14C]O2[18O]-   6.004e-19   5.493e-19   -18.222   -18.260    -0.039     (0)  
    Ca[14C]O3       3.484e-19   3.489e-19   -18.458   -18.457     0.001     (0)  
    [14C]O[18O]     2.604e-19   2.608e-19   -18.584   -18.584     0.001     (0)  
    [14C]O3-2       1.787e-19   1.252e-19   -18.748   -18.902    -0.155     (0)  
    CaH[14C]O2[18O]+   1.268e-20   1.163e-20   -19.897   -19.934    -0.037     (0)  
-   CaH[14C]O[18O]O+   1.268e-20   1.163e-20   -19.897   -19.934    -0.037     (0)  
    CaH[14C][18O]O2+   1.268e-20   1.163e-20   -19.897   -19.934    -0.037     (0)  
+   CaH[14C]O[18O]O+   1.268e-20   1.163e-20   -19.897   -19.934    -0.037     (0)  
    Ca[14C]O2[18O]   2.085e-21   2.089e-21   -20.681   -20.680     0.001     (0)  
+   H[14C][18O]O[18O]-   1.198e-21   1.096e-21   -20.922   -20.960    -0.039     (0)  
    H[14C]O[18O]2-   1.198e-21   1.096e-21   -20.922   -20.960    -0.039     (0)  
    H[14C][18O]2O-   1.198e-21   1.096e-21   -20.922   -20.960    -0.039     (0)  
-   H[14C][18O]O[18O]-   1.198e-21   1.096e-21   -20.922   -20.960    -0.039     (0)  
    [14C]O2[18O]-2   1.070e-21   7.493e-22   -20.971   -21.125    -0.155     (0)  
 [18O](-2)     1.109e-01
    H2[18O]         1.108e-01   1.991e-03    -0.955    -2.701    -1.746     (0)  
    HCO2[18O]-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
    HC[18O]O2-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
+   HCO[18O]O-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-[18O](0)      4.131e-18
-   O[18O]          4.122e-18   4.129e-18   -17.385   -17.384     0.001     (0)  
-   [18O]2          4.112e-21   4.119e-21   -20.386   -20.385     0.001     (0)  
+[18O](0)      0.000e+00
+   O[18O]          0.000e+00   0.000e+00   -66.015   -66.014     0.001     (0)  
+   [18O]2          0.000e+00   0.000e+00   -69.016   -69.015     0.001     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
   [13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
-  [13C]H4(g)     -119.90   -122.76   -2.86  [13C]H4
+  [13C]H4(g)      -22.64    -25.50   -2.86  [13C]H4
   [13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
   [13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
   [14C][18O]2(g)  -20.10    -21.60   -1.50  [14C][18O]2
-  [14C]H4(g)     -131.14   -134.00   -2.86  [14C]H4
+  [14C]H4(g)      -33.88    -36.74   -2.86  [14C]H4
   [14C]O2(g)      -14.73    -16.20   -1.47  [14C]O2
   [14C]O[18O](g)  -17.12    -18.90   -1.79  [14C]O[18O]
-  [18O]2(g)       -18.09    -20.39   -2.29  [18O]2
+  [18O]2(g)       -66.72    -69.01   -2.29  [18O]2
   C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
   Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
   Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
@@ -9630,14 +9636,14 @@ O(0)          2.074e-15
   CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
   CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
   Calcite          -0.01     -8.49   -8.48  CaCO3
-  CH4(g)         -117.94   -120.80   -2.86  CH4
+  CH4(g)          -20.68    -23.54   -2.86  CH4
   CO2(g)           -1.53     -3.00   -1.47  CO2
   CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-  H2(g)           -35.55    -38.70   -3.15  H2
+  H2(g)           -11.23    -14.38   -3.15  H2
   H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
   H2O(g)           -1.51     -0.00    1.51  H2O
-  O2(g)           -12.09    -14.99   -2.89  O2
-  O[18O](g)       -14.79    -17.69   -2.89  O[18O]
+  O2(g)           -60.72    -63.61   -2.89  O2
+  O[18O](g)       -63.42    -66.31   -2.89  O[18O]
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -9661,12 +9667,6 @@ Beginning of batch-reaction calculations.
 
 Reaction step 1.
 
-WARNING: Maximum iterations exceeded, 100
-
-WARNING: Numerical method failed with this set of convergence parameters.
-
-WARNING: Trying reduced tolerance 1e-16 ...
-
 Using solution 1.	Solution after simulation 41.
 Using solid solution assemblage 1.	With [14C]
 Using reaction 1.	
@@ -9752,14 +9752,14 @@ Calcite                                     5.00e-04
 Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
 Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
 Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1    1.5543e-12             0
+Alpha 18O HCO3-/H2O(l)                            1    1.1102e-12             0
 Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
 Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1   -1.7878e-09             0
+Alpha 18O CO3-2/H2O(l)                            1   -1.6539e-09             0
 Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
 Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
-Alpha 13C CH4(aq)/CO2(aq)                         1   -1.4988e-11             0
-Alpha 14C CH4(aq)/CO2(aq)                         1   -1.1324e-11             0
+Alpha 13C CH4(aq)/CO2(aq)                         1    3.7748e-12             0
+Alpha 14C CH4(aq)/CO2(aq)                         1    4.4409e-12             0
 Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
 Alpha 13C Calcite/CO2(aq)                    1.0107        10.641        10.641
 Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
@@ -9777,16 +9777,16 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.989      Charge balance
-                                       pe  =  -1.842      Adjusted to redox equilibrium
+                                       pe  =  -1.748      Adjusted to redox equilibrium
                         Activity of water  =   0.998
                  Ionic strength (mol/kgw)  =   7.138e-03
                        Mass of water (kg)  =   9.971e-01
                  Total alkalinity (eq/kg)  =   4.902e-03
                        Total CO2 (mol/kg)  =   5.840e-03
                          Temperature (°C)  =  25.00
-                  Electrical balance (eq)  =   3.295e-13
+                  Electrical balance (eq)  =   5.395e-13
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
-                               Iterations  =  65 (166 overall)
+                               Iterations  = 100
                                   Total H  = 1.110126e+02
                                   Total O  = 5.540996e+01
 
@@ -9798,25 +9798,25 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
    H3O+            1.111e-07   1.027e-07    -6.954    -6.989    -0.034      0.00
    OH-             1.063e-07   9.713e-08    -6.973    -7.013    -0.039     (0)  
    H2O             5.556e+01   9.980e-01     1.745    -0.001     0.000     18.07
-C(-4)         1.685e-20
-   CH4             1.685e-20   1.687e-20   -19.774   -19.773     0.001     (0)  
+C(-4)         2.946e-21
+   CH4             2.946e-21   2.951e-21   -20.531   -20.530     0.001     (0)  
 C(4)          5.840e-03
    HCO3-           4.703e-03   4.303e-03    -2.328    -2.366    -0.039     (0)  
    CO2             9.958e-04   9.974e-04    -3.002    -3.001     0.001     (0)  
    CaHCO3+         9.932e-05   9.111e-05    -4.003    -4.040    -0.037     (0)  
-   HCO2[18O]-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
    HC[18O]O2-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
+   HCO[18O]O-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
+   HCO2[18O]-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
    CaCO3           5.461e-06   5.470e-06    -5.263    -5.262     0.001     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CO3-2           2.801e-06   1.962e-06    -5.553    -5.707    -0.155     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
+   HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HCO[18O]2-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HC[18O]2O-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
-   HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    CO2[18O]-2      1.677e-08   1.175e-08    -7.776    -7.930    -0.155     (0)  
 Ca            2.451e-03
    Ca+2            2.345e-03   1.659e-03    -2.630    -2.780    -0.150     (0)  
@@ -9824,50 +9824,50 @@ Ca            2.451e-03
    CaCO3           5.461e-06   5.470e-06    -5.263    -5.262     0.001     (0)  
    CaH[13C]O3+     1.109e-06   1.018e-06    -5.955    -5.992    -0.037     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    Ca[13C]O3       6.090e-08   6.100e-08    -7.215    -7.215     0.001     (0)  
    CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-H(0)          7.234e-14
-   H2              3.617e-14   3.623e-14   -13.442   -13.441     0.001     (0)  
+H(0)          4.678e-14
+   H2              2.339e-14   2.343e-14   -13.631   -13.630     0.001     (0)  
 O(0)          0.000e+00
-   O2              0.000e+00   0.000e+00   -65.501   -65.500     0.001     (0)  
-   O[18O]          0.000e+00   0.000e+00   -67.900   -67.899     0.001     (0)  
-[13C](-4)     1.865e-22
-   [13C]H4         1.865e-22   1.868e-22   -21.729   -21.729     0.001     (0)  
+   O2              0.000e+00   0.000e+00   -65.122   -65.121     0.001     (0)  
+   O[18O]          0.000e+00   0.000e+00   -67.521   -67.520     0.001     (0)  
+[13C](-4)     3.262e-23
+   [13C]H4         3.262e-23   3.267e-23   -22.487   -22.486     0.001     (0)  
 [13C](4)      6.513e-05
    H[13C]O3-       5.253e-05   4.806e-05    -4.280    -4.318    -0.039     (0)  
    [13C]O2         1.103e-05   1.104e-05    -4.958    -4.957     0.001     (0)  
    CaH[13C]O3+     1.109e-06   1.018e-06    -5.955    -5.992    -0.037     (0)  
-   H[13C]O2[18O]-   1.048e-07   9.589e-08    -6.980    -7.018    -0.039     (0)  
-   H[13C]O[18O]O-   1.048e-07   9.589e-08    -6.980    -7.018    -0.039     (0)  
    H[13C][18O]O2-   1.048e-07   9.589e-08    -6.980    -7.018    -0.039     (0)  
+   H[13C]O[18O]O-   1.048e-07   9.589e-08    -6.980    -7.018    -0.039     (0)  
+   H[13C]O2[18O]-   1.048e-07   9.589e-08    -6.980    -7.018    -0.039     (0)  
    Ca[13C]O3       6.090e-08   6.100e-08    -7.215    -7.215     0.001     (0)  
    [13C]O[18O]     4.585e-08   4.593e-08    -7.339    -7.338     0.001     (0)  
    [13C]O3-2       3.124e-08   2.189e-08    -7.505    -7.660    -0.155     (0)  
+   CaH[13C][18O]O2+   2.213e-09   2.030e-09    -8.655    -8.692    -0.037     (0)  
    CaH[13C]O2[18O]+   2.213e-09   2.030e-09    -8.655    -8.692    -0.037     (0)  
    CaH[13C]O[18O]O+   2.213e-09   2.030e-09    -8.655    -8.692    -0.037     (0)  
-   CaH[13C][18O]O2+   2.213e-09   2.030e-09    -8.655    -8.692    -0.037     (0)  
    Ca[13C]O2[18O]   3.645e-10   3.651e-10    -9.438    -9.438     0.001     (0)  
-   H[13C]O[18O]2-   2.091e-10   1.913e-10    -9.680    -9.718    -0.039     (0)  
-   H[13C][18O]2O-   2.091e-10   1.913e-10    -9.680    -9.718    -0.039     (0)  
    H[13C][18O]O[18O]-   2.091e-10   1.913e-10    -9.680    -9.718    -0.039     (0)  
+   H[13C][18O]2O-   2.091e-10   1.913e-10    -9.680    -9.718    -0.039     (0)  
+   H[13C]O[18O]2-   2.091e-10   1.913e-10    -9.680    -9.718    -0.039     (0)  
    [13C]O2[18O]-2   1.870e-10   1.310e-10    -9.728    -9.883    -0.155     (0)  
-[14C](-4)     9.758e-34
-   [14C]H4         9.758e-34   9.774e-34   -33.011   -33.010     0.001     (0)  
+[14C](-4)     1.706e-34
+   [14C]H4         1.706e-34   1.709e-34   -33.768   -33.767     0.001     (0)  
 [14C](4)      3.432e-16
    H[14C]O3-       2.772e-16   2.536e-16   -15.557   -15.596    -0.039     (0)  
    [14C]O2         5.768e-17   5.778e-17   -16.239   -16.238     0.001     (0)  
    CaH[14C]O3+     5.854e-18   5.370e-18   -17.233   -17.270    -0.037     (0)  
-   H[14C]O2[18O]-   5.531e-19   5.060e-19   -18.257   -18.296    -0.039     (0)  
-   H[14C]O[18O]O-   5.531e-19   5.060e-19   -18.257   -18.296    -0.039     (0)  
    H[14C][18O]O2-   5.531e-19   5.060e-19   -18.257   -18.296    -0.039     (0)  
+   H[14C]O[18O]O-   5.531e-19   5.060e-19   -18.257   -18.296    -0.039     (0)  
+   H[14C]O2[18O]-   5.531e-19   5.060e-19   -18.257   -18.296    -0.039     (0)  
    Ca[14C]O3       3.209e-19   3.215e-19   -18.494   -18.493     0.001     (0)  
    [14C]O[18O]     2.399e-19   2.403e-19   -18.620   -18.619     0.001     (0)  
    [14C]O3-2       1.646e-19   1.153e-19   -18.783   -18.938    -0.155     (0)  
    CaH[14C]O2[18O]+   1.168e-20   1.071e-20   -19.933   -19.970    -0.037     (0)  
-   CaH[14C]O[18O]O+   1.168e-20   1.071e-20   -19.933   -19.970    -0.037     (0)  
    CaH[14C][18O]O2+   1.168e-20   1.071e-20   -19.933   -19.970    -0.037     (0)  
+   CaH[14C]O[18O]O+   1.168e-20   1.071e-20   -19.933   -19.970    -0.037     (0)  
    Ca[14C]O2[18O]   1.921e-21   1.924e-21   -20.716   -20.716     0.001     (0)  
    H[14C]O[18O]2-   1.104e-21   1.010e-21   -20.957   -20.996    -0.039     (0)  
    H[14C][18O]2O-   1.104e-21   1.010e-21   -20.957   -20.996    -0.039     (0)  
@@ -9876,29 +9876,29 @@ O(0)          0.000e+00
 [18O](-2)     1.109e-01
    H2[18O]         1.108e-01   1.991e-03    -0.955    -2.701    -1.746     (0)  
    HCO2[18O]-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
    HC[18O]O2-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
+   HCO[18O]O-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
 [18O](0)      0.000e+00
-   O[18O]          0.000e+00   0.000e+00   -67.900   -67.899     0.001     (0)  
-   [18O]2          0.000e+00   0.000e+00   -70.901   -70.900     0.001     (0)  
+   O[18O]          0.000e+00   0.000e+00   -67.521   -67.520     0.001     (0)  
+   [18O]2          0.000e+00   0.000e+00   -70.522   -70.521     0.001     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
   [13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
-  [13C]H4(g)      -18.87    -21.73   -2.86  [13C]H4
+  [13C]H4(g)      -19.63    -22.49   -2.86  [13C]H4
   [13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
   [13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
   [14C][18O]2(g)  -20.13    -21.64   -1.50  [14C][18O]2
-  [14C]H4(g)      -30.15    -33.01   -2.86  [14C]H4
+  [14C]H4(g)      -30.91    -33.77   -2.86  [14C]H4
   [14C]O2(g)      -14.77    -16.24   -1.47  [14C]O2
   [14C]O[18O](g)  -17.15    -18.94   -1.79  [14C]O[18O]
-  [18O]2(g)       -68.61    -70.90   -2.29  [18O]2
+  [18O]2(g)       -68.23    -70.52   -2.29  [18O]2
   C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
   Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
   Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
@@ -9912,14 +9912,14 @@ O(0)          0.000e+00
   CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
   CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
   Calcite          -0.01     -8.49   -8.48  CaCO3
-  CH4(g)          -16.91    -19.77   -2.86  CH4
+  CH4(g)          -17.67    -20.53   -2.86  CH4
   CO2(g)           -1.53     -3.00   -1.47  CO2
   CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-  H2(g)           -10.29    -13.44   -3.15  H2
+  H2(g)           -10.48    -13.63   -3.15  H2
   H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
   H2O(g)           -1.51     -0.00    1.51  H2O
-  O2(g)           -62.61    -65.50   -2.89  O2
-  O[18O](g)       -65.31    -68.20   -2.89  O[18O]
+  O2(g)           -62.23    -65.12   -2.89  O2
+  O[18O](g)       -64.93    -67.82   -2.89  O[18O]
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -9943,6 +9943,12 @@ Beginning of batch-reaction calculations.
 
 Reaction step 1.
 
+WARNING: Maximum iterations exceeded, 100
+
+WARNING: Numerical method failed with this set of convergence parameters.
+
+WARNING: Trying reduced tolerance 1e-16 ...
+
 Using solution 1.	Solution after simulation 42.
 Using solid solution assemblage 1.	With [14C]
 Using reaction 1.	
@@ -10028,14 +10034,14 @@ Calcite                                     5.00e-04
 Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
 Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
 Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1   -1.9984e-12             0
+Alpha 18O HCO3-/H2O(l)                            1   -5.6621e-12             0
 Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
 Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1   -1.6321e-09             0
+Alpha 18O CO3-2/H2O(l)                            1   -1.6174e-09             0
 Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
 Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
-Alpha 13C CH4(aq)/CO2(aq)                         1    -9.992e-12             0
-Alpha 14C CH4(aq)/CO2(aq)                         1   -1.4322e-11             0
+Alpha 13C CH4(aq)/CO2(aq)                         1    1.3545e-11             0
+Alpha 14C CH4(aq)/CO2(aq)                         1    7.5495e-12             0
 Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
 Alpha 13C Calcite/CO2(aq)                    1.0107        10.641        10.641
 Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
@@ -10053,16 +10059,16 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.989      Charge balance
-                                       pe  =  -1.910      Adjusted to redox equilibrium
+                                       pe  =  -1.651      Adjusted to redox equilibrium
                         Activity of water  =   0.998
                  Ionic strength (mol/kgw)  =   7.138e-03
                        Mass of water (kg)  =   9.971e-01
                  Total alkalinity (eq/kg)  =   4.902e-03
                        Total CO2 (mol/kg)  =   5.840e-03
                          Temperature (°C)  =  25.00
-                  Electrical balance (eq)  =   3.295e-13
+                  Electrical balance (eq)  =   5.395e-13
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
-                               Iterations  =  57
+                               Iterations  =  90 (191 overall)
                                   Total H  = 1.110126e+02
                                   Total O  = 5.540996e+01
 
@@ -10074,14 +10080,14 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
    H3O+            1.111e-07   1.027e-07    -6.954    -6.989    -0.034      0.00
    OH-             1.063e-07   9.713e-08    -6.973    -7.013    -0.039     (0)  
    H2O             5.556e+01   9.980e-01     1.745    -0.001     0.000     18.07
-C(-4)         5.915e-20
-   CH4             5.915e-20   5.925e-20   -19.228   -19.227     0.001     (0)  
+C(-4)         4.946e-22
+   CH4             4.946e-22   4.954e-22   -21.306   -21.305     0.001     (0)  
 C(4)          5.840e-03
    HCO3-           4.703e-03   4.303e-03    -2.328    -2.366    -0.039     (0)  
    CO2             9.958e-04   9.974e-04    -3.002    -3.001     0.001     (0)  
    CaHCO3+         9.932e-05   9.111e-05    -4.003    -4.040    -0.037     (0)  
-   HCO2[18O]-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
    HCO[18O]O-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
+   HCO2[18O]-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
    HC[18O]O2-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
    CaCO3           5.461e-06   5.470e-06    -5.263    -5.262     0.001     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
@@ -10090,9 +10096,9 @@ C(4)          5.840e-03
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
+   HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HCO[18O]2-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HC[18O]2O-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
-   HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    CO2[18O]-2      1.677e-08   1.175e-08    -7.776    -7.930    -0.155     (0)  
 Ca            2.451e-03
    Ca+2            2.345e-03   1.659e-03    -2.630    -2.780    -0.150     (0)  
@@ -10100,23 +10106,23 @@ Ca            2.451e-03
    CaCO3           5.461e-06   5.470e-06    -5.263    -5.262     0.001     (0)  
    CaH[13C]O3+     1.109e-06   1.018e-06    -5.955    -5.992    -0.037     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    Ca[13C]O3       6.091e-08   6.101e-08    -7.215    -7.215     0.001     (0)  
    CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-H(0)          9.903e-14
-   H2              4.951e-14   4.960e-14   -13.305   -13.305     0.001     (0)  
+H(0)          2.995e-14
+   H2              1.497e-14   1.500e-14   -13.825   -13.824     0.001     (0)  
 O(0)          0.000e+00
-   O2              0.000e+00   0.000e+00   -65.773   -65.773     0.001     (0)  
-   O[18O]          0.000e+00   0.000e+00   -68.172   -68.172     0.001     (0)  
-[13C](-4)     6.551e-22
-   [13C]H4         6.551e-22   6.561e-22   -21.184   -21.183     0.001     (0)  
+   O2              0.000e+00   0.000e+00   -64.735   -64.734     0.001     (0)  
+   O[18O]          0.000e+00   0.000e+00   -67.133   -67.133     0.001     (0)  
+[13C](-4)     5.477e-24
+   [13C]H4         5.477e-24   5.486e-24   -23.261   -23.261     0.001     (0)  
 [13C](4)      6.514e-05
    H[13C]O3-       5.254e-05   4.807e-05    -4.280    -4.318    -0.039     (0)  
    [13C]O2         1.103e-05   1.105e-05    -4.958    -4.957     0.001     (0)  
    CaH[13C]O3+     1.109e-06   1.018e-06    -5.955    -5.992    -0.037     (0)  
-   H[13C]O2[18O]-   1.048e-07   9.590e-08    -6.980    -7.018    -0.039     (0)  
    H[13C]O[18O]O-   1.048e-07   9.590e-08    -6.980    -7.018    -0.039     (0)  
+   H[13C]O2[18O]-   1.048e-07   9.590e-08    -6.980    -7.018    -0.039     (0)  
    H[13C][18O]O2-   1.048e-07   9.590e-08    -6.980    -7.018    -0.039     (0)  
    Ca[13C]O3       6.091e-08   6.101e-08    -7.215    -7.215     0.001     (0)  
    [13C]O[18O]     4.586e-08   4.593e-08    -7.339    -7.338     0.001     (0)  
@@ -10125,56 +10131,56 @@ O(0)          0.000e+00
    CaH[13C]O[18O]O+   2.214e-09   2.031e-09    -8.655    -8.692    -0.037     (0)  
    CaH[13C][18O]O2+   2.214e-09   2.031e-09    -8.655    -8.692    -0.037     (0)  
    Ca[13C]O2[18O]   3.646e-10   3.652e-10    -9.438    -9.438     0.001     (0)  
-   H[13C]O[18O]2-   2.091e-10   1.913e-10    -9.680    -9.718    -0.039     (0)  
-   H[13C][18O]2O-   2.091e-10   1.913e-10    -9.680    -9.718    -0.039     (0)  
    H[13C][18O]O[18O]-   2.091e-10   1.913e-10    -9.680    -9.718    -0.039     (0)  
+   H[13C][18O]2O-   2.091e-10   1.913e-10    -9.680    -9.718    -0.039     (0)  
+   H[13C]O[18O]2-   2.091e-10   1.913e-10    -9.680    -9.718    -0.039     (0)  
    [13C]O2[18O]-2   1.870e-10   1.310e-10    -9.728    -9.883    -0.155     (0)  
-[14C](-4)     3.157e-33
-   [14C]H4         3.157e-33   3.162e-33   -32.501   -32.500     0.001     (0)  
+[14C](-4)     2.640e-35
+   [14C]H4         2.640e-35   2.644e-35   -34.578   -34.578     0.001     (0)  
 [14C](4)      3.162e-16
    H[14C]O3-       2.554e-16   2.336e-16   -15.593   -15.631    -0.039     (0)  
    [14C]O2         5.314e-17   5.323e-17   -16.275   -16.274     0.001     (0)  
    CaH[14C]O3+     5.393e-18   4.947e-18   -17.268   -17.306    -0.037     (0)  
-   H[14C]O2[18O]-   5.095e-19   4.662e-19   -18.293   -18.331    -0.039     (0)  
-   H[14C]O[18O]O-   5.095e-19   4.662e-19   -18.293   -18.331    -0.039     (0)  
    H[14C][18O]O2-   5.095e-19   4.662e-19   -18.293   -18.331    -0.039     (0)  
+   H[14C]O[18O]O-   5.095e-19   4.662e-19   -18.293   -18.331    -0.039     (0)  
+   H[14C]O2[18O]-   5.095e-19   4.662e-19   -18.293   -18.331    -0.039     (0)  
    Ca[14C]O3       2.956e-19   2.961e-19   -18.529   -18.529     0.001     (0)  
    [14C]O[18O]     2.210e-19   2.213e-19   -18.656   -18.655     0.001     (0)  
    [14C]O3-2       1.517e-19   1.062e-19   -18.819   -18.974    -0.155     (0)  
    CaH[14C]O2[18O]+   1.076e-20   9.870e-21   -19.968   -20.006    -0.037     (0)  
-   CaH[14C]O[18O]O+   1.076e-20   9.870e-21   -19.968   -20.006    -0.037     (0)  
    CaH[14C][18O]O2+   1.076e-20   9.870e-21   -19.968   -20.006    -0.037     (0)  
+   CaH[14C]O[18O]O+   1.076e-20   9.870e-21   -19.968   -20.006    -0.037     (0)  
    Ca[14C]O2[18O]   1.770e-21   1.773e-21   -20.752   -20.751     0.001     (0)  
-   H[14C]O[18O]2-   1.017e-21   9.301e-22   -20.993   -21.031    -0.039     (0)  
    H[14C][18O]2O-   1.017e-21   9.301e-22   -20.993   -21.031    -0.039     (0)  
    H[14C][18O]O[18O]-   1.017e-21   9.301e-22   -20.993   -21.031    -0.039     (0)  
+   H[14C]O[18O]2-   1.017e-21   9.301e-22   -20.993   -21.031    -0.039     (0)  
    [14C]O2[18O]-2   9.078e-22   6.359e-22   -21.042   -21.197    -0.155     (0)  
 [18O](-2)     1.109e-01
    H2[18O]         1.108e-01   1.991e-03    -0.955    -2.701    -1.746     (0)  
    HCO2[18O]-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
    HC[18O]O2-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
+   HCO[18O]O-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
 [18O](0)      0.000e+00
-   O[18O]          0.000e+00   0.000e+00   -68.172   -68.172     0.001     (0)  
-   [18O]2          0.000e+00   0.000e+00   -71.173   -71.173     0.001     (0)  
+   O[18O]          0.000e+00   0.000e+00   -67.133   -67.133     0.001     (0)  
+   [18O]2          0.000e+00   0.000e+00   -70.135   -70.134     0.001     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
   [13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
-  [13C]H4(g)      -18.32    -21.18   -2.86  [13C]H4
+  [13C]H4(g)      -20.40    -23.26   -2.86  [13C]H4
   [13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
   [13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
   [14C][18O]2(g)  -20.17    -21.67   -1.50  [14C][18O]2
-  [14C]H4(g)      -29.64    -32.50   -2.86  [14C]H4
+  [14C]H4(g)      -31.72    -34.58   -2.86  [14C]H4
   [14C]O2(g)      -14.81    -16.27   -1.47  [14C]O2
   [14C]O[18O](g)  -17.19    -18.97   -1.79  [14C]O[18O]
-  [18O]2(g)       -68.88    -71.17   -2.29  [18O]2
+  [18O]2(g)       -67.84    -70.13   -2.29  [18O]2
   C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
   Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
   Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
@@ -10188,14 +10194,14 @@ O(0)          0.000e+00
   CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
   CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
   Calcite          -0.01     -8.49   -8.48  CaCO3
-  CH4(g)          -16.37    -19.23   -2.86  CH4
+  CH4(g)          -18.45    -21.31   -2.86  CH4
   CO2(g)           -1.53     -3.00   -1.47  CO2
   CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-  H2(g)           -10.15    -13.30   -3.15  H2
+  H2(g)           -10.67    -13.82   -3.15  H2
   H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
   H2O(g)           -1.51     -0.00    1.51  H2O
-  O2(g)           -62.88    -65.77   -2.89  O2
-  O[18O](g)       -65.58    -68.47   -2.89  O[18O]
+  O2(g)           -61.84    -64.73   -2.89  O2
+  O[18O](g)       -64.54    -67.43   -2.89  O[18O]
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -10219,12 +10225,6 @@ Beginning of batch-reaction calculations.
 
 Reaction step 1.
 
-WARNING: Maximum iterations exceeded, 100
-
-WARNING: Numerical method failed with this set of convergence parameters.
-
-WARNING: Trying reduced tolerance 1e-16 ...
-
 Using solution 1.	Solution after simulation 43.
 Using solid solution assemblage 1.	With [14C]
 Using reaction 1.	
@@ -10310,14 +10310,14 @@ Calcite                                     5.00e-04
 Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
 Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
 Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1   -3.4417e-12             0
+Alpha 18O HCO3-/H2O(l)                            1    -4.774e-12             0
 Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
 Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1   -1.7408e-09             0
+Alpha 18O CO3-2/H2O(l)                            1   -1.6641e-09             0
 Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
 Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
-Alpha 13C CH4(aq)/CO2(aq)                         1   -1.4433e-11             0
-Alpha 14C CH4(aq)/CO2(aq)                         1   -6.2172e-12             0
+Alpha 13C CH4(aq)/CO2(aq)                         1   -8.1046e-12             0
+Alpha 14C CH4(aq)/CO2(aq)                         1   -6.3283e-12             0
 Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
 Alpha 13C Calcite/CO2(aq)                    1.0107        10.641        10.641
 Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
@@ -10335,16 +10335,16 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.989      Charge balance
-                                       pe  =  -1.907      Adjusted to redox equilibrium
+                                       pe  =  -1.804      Adjusted to redox equilibrium
                         Activity of water  =   0.998
                  Ionic strength (mol/kgw)  =   7.138e-03
                        Mass of water (kg)  =   9.971e-01
                  Total alkalinity (eq/kg)  =   4.902e-03
                        Total CO2 (mol/kg)  =   5.840e-03
                          Temperature (°C)  =  25.00
-                  Electrical balance (eq)  =   3.295e-13
+                  Electrical balance (eq)  =   5.395e-13
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
-                               Iterations  =  96 (197 overall)
+                               Iterations  =  54
                                   Total H  = 1.110126e+02
                                   Total O  = 5.540996e+01
 
@@ -10356,25 +10356,25 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
    H3O+            1.111e-07   1.027e-07    -6.954    -6.989    -0.034      0.00
    OH-             1.063e-07   9.713e-08    -6.973    -7.013    -0.039     (0)  
    H2O             5.556e+01   9.980e-01     1.745    -0.001     0.000     18.07
-C(-4)         5.580e-20
-   CH4             5.580e-20   5.589e-20   -19.253   -19.253     0.001     (0)  
+C(-4)         8.270e-21
+   CH4             8.270e-21   8.283e-21   -20.083   -20.082     0.001     (0)  
 C(4)          5.840e-03
    HCO3-           4.703e-03   4.303e-03    -2.328    -2.366    -0.039     (0)  
    CO2             9.958e-04   9.974e-04    -3.002    -3.001     0.001     (0)  
    CaHCO3+         9.932e-05   9.111e-05    -4.003    -4.040    -0.037     (0)  
    HCO2[18O]-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
    HC[18O]O2-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
+   HCO[18O]O-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
    CaCO3           5.461e-06   5.470e-06    -5.263    -5.262     0.001     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CO3-2           2.801e-06   1.962e-06    -5.553    -5.707    -0.155     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
+   HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HCO[18O]2-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HC[18O]2O-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
-   HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    CO2[18O]-2      1.677e-08   1.175e-08    -7.776    -7.930    -0.155     (0)  
 Ca            2.451e-03
    Ca+2            2.345e-03   1.659e-03    -2.630    -2.780    -0.150     (0)  
@@ -10382,81 +10382,81 @@ Ca            2.451e-03
    CaCO3           5.461e-06   5.470e-06    -5.263    -5.262     0.001     (0)  
    CaH[13C]O3+     1.110e-06   1.018e-06    -5.955    -5.992    -0.037     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    Ca[13C]O3       6.091e-08   6.101e-08    -7.215    -7.215     0.001     (0)  
    CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-H(0)          9.759e-14
-   H2              4.880e-14   4.888e-14   -13.312   -13.311     0.001     (0)  
+H(0)          6.055e-14
+   H2              3.028e-14   3.033e-14   -13.519   -13.518     0.001     (0)  
 O(0)          0.000e+00
-   O2              0.000e+00   0.000e+00   -65.761   -65.760     0.001     (0)  
-   O[18O]          0.000e+00   0.000e+00   -68.160   -68.159     0.001     (0)  
-[13C](-4)     6.179e-22
-   [13C]H4         6.179e-22   6.189e-22   -21.209   -21.208     0.001     (0)  
+   O2              0.000e+00   0.000e+00   -65.346   -65.345     0.001     (0)  
+   O[18O]          0.000e+00   0.000e+00   -67.745   -67.744     0.001     (0)  
+[13C](-4)     9.158e-23
+   [13C]H4         9.158e-23   9.174e-23   -22.038   -22.037     0.001     (0)  
 [13C](4)      6.514e-05
    H[13C]O3-       5.254e-05   4.807e-05    -4.279    -4.318    -0.039     (0)  
    [13C]O2         1.103e-05   1.105e-05    -4.957    -4.957     0.001     (0)  
    CaH[13C]O3+     1.110e-06   1.018e-06    -5.955    -5.992    -0.037     (0)  
    H[13C]O2[18O]-   1.048e-07   9.591e-08    -6.979    -7.018    -0.039     (0)  
-   H[13C]O[18O]O-   1.048e-07   9.591e-08    -6.979    -7.018    -0.039     (0)  
    H[13C][18O]O2-   1.048e-07   9.591e-08    -6.979    -7.018    -0.039     (0)  
+   H[13C]O[18O]O-   1.048e-07   9.591e-08    -6.979    -7.018    -0.039     (0)  
    Ca[13C]O3       6.091e-08   6.101e-08    -7.215    -7.215     0.001     (0)  
    [13C]O[18O]     4.586e-08   4.593e-08    -7.339    -7.338     0.001     (0)  
    [13C]O3-2       3.125e-08   2.189e-08    -7.505    -7.660    -0.155     (0)  
-   CaH[13C]O2[18O]+   2.214e-09   2.031e-09    -8.655    -8.692    -0.037     (0)  
    CaH[13C]O[18O]O+   2.214e-09   2.031e-09    -8.655    -8.692    -0.037     (0)  
    CaH[13C][18O]O2+   2.214e-09   2.031e-09    -8.655    -8.692    -0.037     (0)  
+   CaH[13C]O2[18O]+   2.214e-09   2.031e-09    -8.655    -8.692    -0.037     (0)  
    Ca[13C]O2[18O]   3.646e-10   3.652e-10    -9.438    -9.437     0.001     (0)  
-   H[13C]O[18O]2-   2.092e-10   1.914e-10    -9.680    -9.718    -0.039     (0)  
-   H[13C][18O]2O-   2.092e-10   1.914e-10    -9.680    -9.718    -0.039     (0)  
    H[13C][18O]O[18O]-   2.092e-10   1.914e-10    -9.680    -9.718    -0.039     (0)  
+   H[13C][18O]2O-   2.092e-10   1.914e-10    -9.680    -9.718    -0.039     (0)  
+   H[13C]O[18O]2-   2.092e-10   1.914e-10    -9.680    -9.718    -0.039     (0)  
    [13C]O2[18O]-2   1.870e-10   1.310e-10    -9.728    -9.883    -0.155     (0)  
-[14C](-4)     2.743e-33
-   [14C]H4         2.743e-33   2.748e-33   -32.562   -32.561     0.001     (0)  
+[14C](-4)     4.065e-34
+   [14C]H4         4.065e-34   4.072e-34   -33.391   -33.390     0.001     (0)  
 [14C](4)      2.913e-16
    H[14C]O3-       2.353e-16   2.152e-16   -15.628   -15.667    -0.039     (0)  
    [14C]O2         4.895e-17   4.904e-17   -16.310   -16.309     0.001     (0)  
    CaH[14C]O3+     4.968e-18   4.557e-18   -17.304   -17.341    -0.037     (0)  
-   H[14C]O2[18O]-   4.694e-19   4.294e-19   -18.328   -18.367    -0.039     (0)  
-   H[14C]O[18O]O-   4.694e-19   4.294e-19   -18.328   -18.367    -0.039     (0)  
    H[14C][18O]O2-   4.694e-19   4.294e-19   -18.328   -18.367    -0.039     (0)  
+   H[14C]O[18O]O-   4.694e-19   4.294e-19   -18.328   -18.367    -0.039     (0)  
+   H[14C]O2[18O]-   4.694e-19   4.294e-19   -18.328   -18.367    -0.039     (0)  
    Ca[14C]O3       2.724e-19   2.728e-19   -18.565   -18.564     0.001     (0)  
    [14C]O[18O]     2.036e-19   2.039e-19   -18.691   -18.691     0.001     (0)  
    [14C]O3-2       1.397e-19   9.788e-20   -18.855   -19.009    -0.155     (0)  
    CaH[14C]O2[18O]+   9.912e-21   9.093e-21   -20.004   -20.041    -0.037     (0)  
-   CaH[14C]O[18O]O+   9.912e-21   9.093e-21   -20.004   -20.041    -0.037     (0)  
    CaH[14C][18O]O2+   9.912e-21   9.093e-21   -20.004   -20.041    -0.037     (0)  
+   CaH[14C]O[18O]O+   9.912e-21   9.093e-21   -20.004   -20.041    -0.037     (0)  
    Ca[14C]O2[18O]   1.630e-21   1.633e-21   -20.788   -20.787     0.001     (0)  
+   H[14C][18O]O[18O]-   9.366e-22   8.568e-22   -21.028   -21.067    -0.039     (0)  
    H[14C]O[18O]2-   9.366e-22   8.568e-22   -21.028   -21.067    -0.039     (0)  
    H[14C][18O]2O-   9.366e-22   8.568e-22   -21.028   -21.067    -0.039     (0)  
-   H[14C][18O]O[18O]-   9.366e-22   8.568e-22   -21.028   -21.067    -0.039     (0)  
    [14C]O2[18O]-2   8.363e-22   5.858e-22   -21.078   -21.232    -0.155     (0)  
 [18O](-2)     1.109e-01
    H2[18O]         1.108e-01   1.991e-03    -0.955    -2.701    -1.746     (0)  
    HCO2[18O]-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
    HC[18O]O2-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
+   HCO[18O]O-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
 [18O](0)      0.000e+00
-   O[18O]          0.000e+00   0.000e+00   -68.160   -68.159     0.001     (0)  
-   [18O]2          0.000e+00   0.000e+00   -71.161   -71.160     0.001     (0)  
+   O[18O]          0.000e+00   0.000e+00   -67.745   -67.744     0.001     (0)  
+   [18O]2          0.000e+00   0.000e+00   -70.746   -70.745     0.001     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
   [13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
-  [13C]H4(g)      -18.35    -21.21   -2.86  [13C]H4
+  [13C]H4(g)      -19.18    -22.04   -2.86  [13C]H4
   [13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
   [13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
   [14C][18O]2(g)  -20.21    -21.71   -1.50  [14C][18O]2
-  [14C]H4(g)      -29.70    -32.56   -2.86  [14C]H4
+  [14C]H4(g)      -30.53    -33.39   -2.86  [14C]H4
   [14C]O2(g)      -14.84    -16.31   -1.47  [14C]O2
   [14C]O[18O](g)  -17.22    -19.01   -1.79  [14C]O[18O]
-  [18O]2(g)       -68.87    -71.16   -2.29  [18O]2
+  [18O]2(g)       -68.46    -70.75   -2.29  [18O]2
   C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
   Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
   Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
@@ -10470,14 +10470,14 @@ O(0)          0.000e+00
   CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
   CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
   Calcite          -0.01     -8.49   -8.48  CaCO3
-  CH4(g)          -16.39    -19.25   -2.86  CH4
+  CH4(g)          -17.22    -20.08   -2.86  CH4
   CO2(g)           -1.53     -3.00   -1.47  CO2
   CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-  H2(g)           -10.16    -13.31   -3.15  H2
+  H2(g)           -10.37    -13.52   -3.15  H2
   H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
   H2O(g)           -1.51     -0.00    1.51  H2O
-  O2(g)           -62.87    -65.76   -2.89  O2
-  O[18O](g)       -65.57    -68.46   -2.89  O[18O]
+  O2(g)           -62.45    -65.35   -2.89  O2
+  O[18O](g)       -65.15    -68.05   -2.89  O[18O]
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -10501,12 +10501,6 @@ Beginning of batch-reaction calculations.
 
 Reaction step 1.
 
-WARNING: Maximum iterations exceeded, 100
-
-WARNING: Numerical method failed with this set of convergence parameters.
-
-WARNING: Trying reduced tolerance 1e-16 ...
-
 Using solution 1.	Solution after simulation 44.
 Using solid solution assemblage 1.	With [14C]
 Using reaction 1.	
@@ -10592,14 +10586,14 @@ Calcite                                     5.00e-04
 Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
 Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
 Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1   -3.6637e-12             0
+Alpha 18O HCO3-/H2O(l)                            1   -7.2164e-12             0
 Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
 Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1   -1.6745e-09             0
+Alpha 18O CO3-2/H2O(l)                            1     -1.66e-09             0
 Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
 Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
-Alpha 13C CH4(aq)/CO2(aq)                         1    3.9968e-12             0
-Alpha 14C CH4(aq)/CO2(aq)                         1    1.2212e-11             0
+Alpha 13C CH4(aq)/CO2(aq)                         1    4.4409e-13             0
+Alpha 14C CH4(aq)/CO2(aq)                         1    1.1102e-11             0
 Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
 Alpha 13C Calcite/CO2(aq)                    1.0107        10.641        10.641
 Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
@@ -10617,16 +10611,16 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.989      Charge balance
-                                       pe  =  -1.847      Adjusted to redox equilibrium
+                                       pe  =  -1.687      Adjusted to redox equilibrium
                         Activity of water  =   0.998
                  Ionic strength (mol/kgw)  =   7.138e-03
                        Mass of water (kg)  =   9.971e-01
                  Total alkalinity (eq/kg)  =   4.902e-03
                        Total CO2 (mol/kg)  =   5.840e-03
                          Temperature (°C)  =  25.00
-                  Electrical balance (eq)  =   3.295e-13
+                  Electrical balance (eq)  =   5.720e-13
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
-                               Iterations  = 115 (216 overall)
+                               Iterations  =  51
                                   Total H  = 1.110126e+02
                                   Total O  = 5.540996e+01
 
@@ -10638,15 +10632,15 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
    H3O+            1.111e-07   1.027e-07    -6.954    -6.989    -0.034      0.00
    OH-             1.063e-07   9.713e-08    -6.973    -7.013    -0.039     (0)  
    H2O             5.556e+01   9.980e-01     1.745    -0.001     0.000     18.07
-C(-4)         1.831e-20
-   CH4             1.831e-20   1.834e-20   -19.737   -19.737     0.001     (0)  
+C(-4)         9.647e-22
+   CH4             9.647e-22   9.663e-22   -21.016   -21.015     0.001     (0)  
 C(4)          5.840e-03
    HCO3-           4.703e-03   4.303e-03    -2.328    -2.366    -0.039     (0)  
    CO2             9.958e-04   9.974e-04    -3.002    -3.001     0.001     (0)  
    CaHCO3+         9.932e-05   9.111e-05    -4.003    -4.040    -0.037     (0)  
-   HCO2[18O]-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
    HC[18O]O2-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
+   HCO[18O]O-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
+   HCO2[18O]-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
    CaCO3           5.461e-06   5.469e-06    -5.263    -5.262     0.001     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CO3-2           2.801e-06   1.962e-06    -5.553    -5.707    -0.155     (0)  
@@ -10654,9 +10648,9 @@ C(4)          5.840e-03
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
+   HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HCO[18O]2-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HC[18O]2O-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
-   HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    CO2[18O]-2      1.677e-08   1.175e-08    -7.776    -7.930    -0.155     (0)  
 Ca            2.451e-03
    Ca+2            2.345e-03   1.659e-03    -2.630    -2.780    -0.150     (0)  
@@ -10664,50 +10658,50 @@ Ca            2.451e-03
    CaCO3           5.461e-06   5.469e-06    -5.263    -5.262     0.001     (0)  
    CaH[13C]O3+     1.110e-06   1.018e-06    -5.955    -5.992    -0.037     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    Ca[13C]O3       6.092e-08   6.102e-08    -7.215    -7.215     0.001     (0)  
    CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-H(0)          7.387e-14
-   H2              3.693e-14   3.699e-14   -13.433   -13.432     0.001     (0)  
+H(0)          3.539e-14
+   H2              1.769e-14   1.772e-14   -13.752   -13.751     0.001     (0)  
 O(0)          0.000e+00
-   O2              0.000e+00   0.000e+00   -65.519   -65.518     0.001     (0)  
-   O[18O]          0.000e+00   0.000e+00   -67.918   -67.917     0.001     (0)  
-[13C](-4)     2.028e-22
-   [13C]H4         2.028e-22   2.032e-22   -21.693   -21.692     0.001     (0)  
+   O2              0.000e+00   0.000e+00   -64.880   -64.879     0.001     (0)  
+   O[18O]          0.000e+00   0.000e+00   -67.279   -67.278     0.001     (0)  
+[13C](-4)     1.069e-23
+   [13C]H4         1.069e-23   1.070e-23   -22.971   -22.971     0.001     (0)  
 [13C](4)      6.515e-05
    H[13C]O3-       5.255e-05   4.807e-05    -4.279    -4.318    -0.039     (0)  
    [13C]O2         1.103e-05   1.105e-05    -4.957    -4.957     0.001     (0)  
    CaH[13C]O3+     1.110e-06   1.018e-06    -5.955    -5.992    -0.037     (0)  
-   H[13C]O2[18O]-   1.048e-07   9.592e-08    -6.979    -7.018    -0.039     (0)  
-   H[13C]O[18O]O-   1.048e-07   9.592e-08    -6.979    -7.018    -0.039     (0)  
    H[13C][18O]O2-   1.048e-07   9.592e-08    -6.979    -7.018    -0.039     (0)  
+   H[13C]O[18O]O-   1.048e-07   9.592e-08    -6.979    -7.018    -0.039     (0)  
+   H[13C]O2[18O]-   1.048e-07   9.592e-08    -6.979    -7.018    -0.039     (0)  
    Ca[13C]O3       6.092e-08   6.102e-08    -7.215    -7.215     0.001     (0)  
    [13C]O[18O]     4.586e-08   4.594e-08    -7.339    -7.338     0.001     (0)  
    [13C]O3-2       3.125e-08   2.189e-08    -7.505    -7.660    -0.155     (0)  
+   CaH[13C][18O]O2+   2.214e-09   2.031e-09    -8.655    -8.692    -0.037     (0)  
    CaH[13C]O2[18O]+   2.214e-09   2.031e-09    -8.655    -8.692    -0.037     (0)  
    CaH[13C]O[18O]O+   2.214e-09   2.031e-09    -8.655    -8.692    -0.037     (0)  
-   CaH[13C][18O]O2+   2.214e-09   2.031e-09    -8.655    -8.692    -0.037     (0)  
    Ca[13C]O2[18O]   3.646e-10   3.652e-10    -9.438    -9.437     0.001     (0)  
-   H[13C]O[18O]2-   2.092e-10   1.914e-10    -9.679    -9.718    -0.039     (0)  
-   H[13C][18O]2O-   2.092e-10   1.914e-10    -9.679    -9.718    -0.039     (0)  
    H[13C][18O]O[18O]-   2.092e-10   1.914e-10    -9.679    -9.718    -0.039     (0)  
+   H[13C][18O]2O-   2.092e-10   1.914e-10    -9.679    -9.718    -0.039     (0)  
+   H[13C]O[18O]2-   2.092e-10   1.914e-10    -9.679    -9.718    -0.039     (0)  
    [13C]O2[18O]-2   1.870e-10   1.310e-10    -9.728    -9.883    -0.155     (0)  
-[14C](-4)     8.294e-34
-   [14C]H4         8.294e-34   8.308e-34   -33.081   -33.081     0.001     (0)  
+[14C](-4)     4.369e-35
+   [14C]H4         4.369e-35   4.376e-35   -34.360   -34.359     0.001     (0)  
 [14C](4)      2.683e-16
    H[14C]O3-       2.167e-16   1.983e-16   -15.664   -15.703    -0.039     (0)  
    [14C]O2         4.510e-17   4.517e-17   -16.346   -16.345     0.001     (0)  
    CaH[14C]O3+     4.577e-18   4.198e-18   -17.339   -17.377    -0.037     (0)  
-   H[14C]O2[18O]-   4.324e-19   3.956e-19   -18.364   -18.403    -0.039     (0)  
-   H[14C]O[18O]O-   4.324e-19   3.956e-19   -18.364   -18.403    -0.039     (0)  
    H[14C][18O]O2-   4.324e-19   3.956e-19   -18.364   -18.403    -0.039     (0)  
+   H[14C]O[18O]O-   4.324e-19   3.956e-19   -18.364   -18.403    -0.039     (0)  
+   H[14C]O2[18O]-   4.324e-19   3.956e-19   -18.364   -18.403    -0.039     (0)  
    Ca[14C]O3       2.509e-19   2.513e-19   -18.600   -18.600     0.001     (0)  
    [14C]O[18O]     1.875e-19   1.878e-19   -18.727   -18.726     0.001     (0)  
    [14C]O3-2       1.287e-19   9.017e-20   -18.890   -19.045    -0.155     (0)  
    CaH[14C]O2[18O]+   9.132e-21   8.377e-21   -20.039   -20.077    -0.037     (0)  
-   CaH[14C]O[18O]O+   9.132e-21   8.377e-21   -20.039   -20.077    -0.037     (0)  
    CaH[14C][18O]O2+   9.132e-21   8.377e-21   -20.039   -20.077    -0.037     (0)  
+   CaH[14C]O[18O]O+   9.132e-21   8.377e-21   -20.039   -20.077    -0.037     (0)  
    Ca[14C]O2[18O]   1.502e-21   1.504e-21   -20.823   -20.823     0.001     (0)  
    H[14C]O[18O]2-   8.628e-22   7.893e-22   -21.064   -21.103    -0.039     (0)  
    H[14C][18O]2O-   8.628e-22   7.893e-22   -21.064   -21.103    -0.039     (0)  
@@ -10716,29 +10710,29 @@ O(0)          0.000e+00
 [18O](-2)     1.109e-01
    H2[18O]         1.108e-01   1.991e-03    -0.955    -2.701    -1.746     (0)  
    HCO2[18O]-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
    HC[18O]O2-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
+   HCO[18O]O-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
 [18O](0)      0.000e+00
-   O[18O]          0.000e+00   0.000e+00   -67.918   -67.917     0.001     (0)  
-   [18O]2          0.000e+00   0.000e+00   -70.919   -70.918     0.001     (0)  
+   O[18O]          0.000e+00   0.000e+00   -67.279   -67.278     0.001     (0)  
+   [18O]2          0.000e+00   0.000e+00   -70.280   -70.279     0.001     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
   [13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
-  [13C]H4(g)      -18.83    -21.69   -2.86  [13C]H4
+  [13C]H4(g)      -20.11    -22.97   -2.86  [13C]H4
   [13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
   [13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
   [14C][18O]2(g)  -20.24    -21.75   -1.50  [14C][18O]2
-  [14C]H4(g)      -30.22    -33.08   -2.86  [14C]H4
+  [14C]H4(g)      -31.50    -34.36   -2.86  [14C]H4
   [14C]O2(g)      -14.88    -16.35   -1.47  [14C]O2
   [14C]O[18O](g)  -17.26    -19.05   -1.79  [14C]O[18O]
-  [18O]2(g)       -68.63    -70.92   -2.29  [18O]2
+  [18O]2(g)       -67.99    -70.28   -2.29  [18O]2
   C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
   Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
   Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
@@ -10752,14 +10746,14 @@ O(0)          0.000e+00
   CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
   CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
   Calcite          -0.01     -8.49   -8.48  CaCO3
-  CH4(g)          -16.88    -19.74   -2.86  CH4
+  CH4(g)          -18.15    -21.01   -2.86  CH4
   CO2(g)           -1.53     -3.00   -1.47  CO2
   CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-  H2(g)           -10.28    -13.43   -3.15  H2
+  H2(g)           -10.60    -13.75   -3.15  H2
   H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
   H2O(g)           -1.51     -0.00    1.51  H2O
-  O2(g)           -62.63    -65.52   -2.89  O2
-  O[18O](g)       -65.33    -68.22   -2.89  O[18O]
+  O2(g)           -61.99    -64.88   -2.89  O2
+  O[18O](g)       -64.69    -67.58   -2.89  O[18O]
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -10783,6 +10777,12 @@ Beginning of batch-reaction calculations.
 
 Reaction step 1.
 
+WARNING: Maximum iterations exceeded, 100
+
+WARNING: Numerical method failed with this set of convergence parameters.
+
+WARNING: Trying reduced tolerance 1e-16 ...
+
 Using solution 1.	Solution after simulation 45.
 Using solid solution assemblage 1.	With [14C]
 Using reaction 1.	
@@ -10868,14 +10868,14 @@ Calcite                                     5.00e-04
 Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
 Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
 Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1   -1.3323e-12             0
+Alpha 18O HCO3-/H2O(l)                            1   -4.3299e-12             0
 Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
 Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1   -1.6444e-09             0
+Alpha 18O CO3-2/H2O(l)                            1   -1.5635e-09             0
 Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
 Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
-Alpha 13C CH4(aq)/CO2(aq)                         1    1.2212e-11             0
-Alpha 14C CH4(aq)/CO2(aq)                         1    4.2188e-12             0
+Alpha 13C CH4(aq)/CO2(aq)                         1   -6.6613e-13             0
+Alpha 14C CH4(aq)/CO2(aq)                         1    1.7319e-11             0
 Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
 Alpha 13C Calcite/CO2(aq)                    1.0107        10.641        10.641
 Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
@@ -10893,16 +10893,16 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.989      Charge balance
-                                       pe  =  -1.882      Adjusted to redox equilibrium
+                                       pe  =  -1.736      Adjusted to redox equilibrium
                         Activity of water  =   0.998
                  Ionic strength (mol/kgw)  =   7.138e-03
                        Mass of water (kg)  =   9.971e-01
                  Total alkalinity (eq/kg)  =   4.902e-03
                        Total CO2 (mol/kg)  =   5.840e-03
                          Temperature (°C)  =  25.00
-                  Electrical balance (eq)  =   3.295e-13
+                  Electrical balance (eq)  =   5.720e-13
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
-                               Iterations  =  49
+                               Iterations  =  74 (175 overall)
                                   Total H  = 1.110126e+02
                                   Total O  = 5.540996e+01
 
@@ -10914,25 +10914,25 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
    H3O+            1.111e-07   1.027e-07    -6.954    -6.989    -0.034      0.00
    OH-             1.063e-07   9.713e-08    -6.973    -7.013    -0.039     (0)  
    H2O             5.556e+01   9.980e-01     1.745    -0.001     0.000     18.07
-C(-4)         3.534e-20
-   CH4             3.534e-20   3.540e-20   -19.452   -19.451     0.001     (0)  
+C(-4)         2.387e-21
+   CH4             2.387e-21   2.391e-21   -20.622   -20.621     0.001     (0)  
 C(4)          5.840e-03
    HCO3-           4.703e-03   4.303e-03    -2.328    -2.366    -0.039     (0)  
    CO2             9.958e-04   9.974e-04    -3.002    -3.001     0.001     (0)  
    CaHCO3+         9.932e-05   9.111e-05    -4.003    -4.040    -0.037     (0)  
-   HCO2[18O]-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
    HCO[18O]O-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
+   HCO2[18O]-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
    HC[18O]O2-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
    CaCO3           5.461e-06   5.469e-06    -5.263    -5.262     0.001     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CO3-2           2.801e-06   1.962e-06    -5.553    -5.707    -0.155     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
+   HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HCO[18O]2-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HC[18O]2O-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
-   HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    CO2[18O]-2      1.677e-08   1.175e-08    -7.776    -7.930    -0.155     (0)  
 Ca            2.451e-03
    Ca+2            2.345e-03   1.659e-03    -2.630    -2.780    -0.150     (0)  
@@ -10940,23 +10940,23 @@ Ca            2.451e-03
    CaCO3           5.461e-06   5.469e-06    -5.263    -5.262     0.001     (0)  
    CaH[13C]O3+     1.110e-06   1.018e-06    -5.955    -5.992    -0.037     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    Ca[13C]O3       6.092e-08   6.102e-08    -7.215    -7.215     0.001     (0)  
    CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-H(0)          8.706e-14
-   H2              4.353e-14   4.360e-14   -13.361   -13.360     0.001     (0)  
+H(0)          4.438e-14
+   H2              2.219e-14   2.223e-14   -13.654   -13.653     0.001     (0)  
 O(0)          0.000e+00
-   O2              0.000e+00   0.000e+00   -65.661   -65.661     0.001     (0)  
-   O[18O]          0.000e+00   0.000e+00   -68.060   -68.060     0.001     (0)  
-[13C](-4)     3.914e-22
-   [13C]H4         3.914e-22   3.921e-22   -21.407   -21.407     0.001     (0)  
+   O2              0.000e+00   0.000e+00   -65.076   -65.076     0.001     (0)  
+   O[18O]          0.000e+00   0.000e+00   -67.475   -67.475     0.001     (0)  
+[13C](-4)     2.644e-23
+   [13C]H4         2.644e-23   2.648e-23   -22.578   -22.577     0.001     (0)  
 [13C](4)      6.515e-05
    H[13C]O3-       5.255e-05   4.808e-05    -4.279    -4.318    -0.039     (0)  
    [13C]O2         1.103e-05   1.105e-05    -4.957    -4.957     0.001     (0)  
    CaH[13C]O3+     1.110e-06   1.018e-06    -5.955    -5.992    -0.037     (0)  
-   H[13C]O2[18O]-   1.048e-07   9.592e-08    -6.979    -7.018    -0.039     (0)  
    H[13C]O[18O]O-   1.048e-07   9.592e-08    -6.979    -7.018    -0.039     (0)  
+   H[13C]O2[18O]-   1.048e-07   9.592e-08    -6.979    -7.018    -0.039     (0)  
    H[13C][18O]O2-   1.048e-07   9.592e-08    -6.979    -7.018    -0.039     (0)  
    Ca[13C]O3       6.092e-08   6.102e-08    -7.215    -7.215     0.001     (0)  
    [13C]O[18O]     4.587e-08   4.594e-08    -7.339    -7.338     0.001     (0)  
@@ -10965,56 +10965,56 @@ O(0)          0.000e+00
    CaH[13C]O[18O]O+   2.214e-09   2.031e-09    -8.655    -8.692    -0.037     (0)  
    CaH[13C][18O]O2+   2.214e-09   2.031e-09    -8.655    -8.692    -0.037     (0)  
    Ca[13C]O2[18O]   3.646e-10   3.652e-10    -9.438    -9.437     0.001     (0)  
-   H[13C]O[18O]2-   2.092e-10   1.914e-10    -9.679    -9.718    -0.039     (0)  
-   H[13C][18O]2O-   2.092e-10   1.914e-10    -9.679    -9.718    -0.039     (0)  
    H[13C][18O]O[18O]-   2.092e-10   1.914e-10    -9.679    -9.718    -0.039     (0)  
+   H[13C][18O]2O-   2.092e-10   1.914e-10    -9.679    -9.718    -0.039     (0)  
+   H[13C]O[18O]2-   2.092e-10   1.914e-10    -9.679    -9.718    -0.039     (0)  
    [13C]O2[18O]-2   1.871e-10   1.310e-10    -9.728    -9.883    -0.155     (0)  
-[14C](-4)     1.474e-33
-   [14C]H4         1.474e-33   1.477e-33   -32.831   -32.831     0.001     (0)  
+[14C](-4)     9.959e-35
+   [14C]H4         9.959e-35   9.975e-35   -34.002   -34.001     0.001     (0)  
 [14C](4)      2.472e-16
    H[14C]O3-       1.997e-16   1.827e-16   -15.700   -15.738    -0.039     (0)  
    [14C]O2         4.155e-17   4.161e-17   -16.381   -16.381     0.001     (0)  
    CaH[14C]O3+     4.216e-18   3.868e-18   -17.375   -17.413    -0.037     (0)  
-   H[14C]O2[18O]-   3.984e-19   3.645e-19   -18.400   -18.438    -0.039     (0)  
-   H[14C]O[18O]O-   3.984e-19   3.645e-19   -18.400   -18.438    -0.039     (0)  
    H[14C][18O]O2-   3.984e-19   3.645e-19   -18.400   -18.438    -0.039     (0)  
+   H[14C]O[18O]O-   3.984e-19   3.645e-19   -18.400   -18.438    -0.039     (0)  
+   H[14C]O2[18O]-   3.984e-19   3.645e-19   -18.400   -18.438    -0.039     (0)  
    Ca[14C]O3       2.311e-19   2.315e-19   -18.636   -18.635     0.001     (0)  
    [14C]O[18O]     1.728e-19   1.730e-19   -18.763   -18.762     0.001     (0)  
    [14C]O3-2       1.186e-19   8.306e-20   -18.926   -19.081    -0.155     (0)  
    CaH[14C]O2[18O]+   8.412e-21   7.717e-21   -20.075   -20.113    -0.037     (0)  
-   CaH[14C]O[18O]O+   8.412e-21   7.717e-21   -20.075   -20.113    -0.037     (0)  
    CaH[14C][18O]O2+   8.412e-21   7.717e-21   -20.075   -20.113    -0.037     (0)  
+   CaH[14C]O[18O]O+   8.412e-21   7.717e-21   -20.075   -20.113    -0.037     (0)  
    Ca[14C]O2[18O]   1.383e-21   1.386e-21   -20.859   -20.858     0.001     (0)  
-   H[14C]O[18O]2-   7.948e-22   7.272e-22   -21.100   -21.138    -0.039     (0)  
    H[14C][18O]2O-   7.948e-22   7.272e-22   -21.100   -21.138    -0.039     (0)  
    H[14C][18O]O[18O]-   7.948e-22   7.272e-22   -21.100   -21.138    -0.039     (0)  
+   H[14C]O[18O]2-   7.948e-22   7.272e-22   -21.100   -21.138    -0.039     (0)  
    [14C]O2[18O]-2   7.097e-22   4.972e-22   -21.149   -21.303    -0.155     (0)  
 [18O](-2)     1.109e-01
    H2[18O]         1.108e-01   1.991e-03    -0.955    -2.701    -1.746     (0)  
    HCO2[18O]-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
    HC[18O]O2-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
+   HCO[18O]O-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
 [18O](0)      0.000e+00
-   O[18O]          0.000e+00   0.000e+00   -68.060   -68.060     0.001     (0)  
-   [18O]2          0.000e+00   0.000e+00   -71.062   -71.061     0.001     (0)  
+   O[18O]          0.000e+00   0.000e+00   -67.475   -67.475     0.001     (0)  
+   [18O]2          0.000e+00   0.000e+00   -70.476   -70.476     0.001     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
   [13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
-  [13C]H4(g)      -18.55    -21.41   -2.86  [13C]H4
+  [13C]H4(g)      -19.72    -22.58   -2.86  [13C]H4
   [13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
   [13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
   [14C][18O]2(g)  -20.28    -21.78   -1.50  [14C][18O]2
-  [14C]H4(g)      -29.97    -32.83   -2.86  [14C]H4
+  [14C]H4(g)      -31.14    -34.00   -2.86  [14C]H4
   [14C]O2(g)      -14.91    -16.38   -1.47  [14C]O2
   [14C]O[18O](g)  -17.29    -19.08   -1.79  [14C]O[18O]
-  [18O]2(g)       -68.77    -71.06   -2.29  [18O]2
+  [18O]2(g)       -68.19    -70.48   -2.29  [18O]2
   C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
   Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
   Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
@@ -11028,14 +11028,14 @@ O(0)          0.000e+00
   CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
   CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
   Calcite          -0.01     -8.49   -8.48  CaCO3
-  CH4(g)          -16.59    -19.45   -2.86  CH4
+  CH4(g)          -17.76    -20.62   -2.86  CH4
   CO2(g)           -1.53     -3.00   -1.47  CO2
   CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-  H2(g)           -10.21    -13.36   -3.15  H2
+  H2(g)           -10.50    -13.65   -3.15  H2
   H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
   H2O(g)           -1.51     -0.00    1.51  H2O
-  O2(g)           -62.77    -65.66   -2.89  O2
-  O[18O](g)       -65.47    -68.36   -2.89  O[18O]
+  O2(g)           -62.18    -65.08   -2.89  O2
+  O[18O](g)       -64.88    -67.78   -2.89  O[18O]
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -11059,6 +11059,12 @@ Beginning of batch-reaction calculations.
 
 Reaction step 1.
 
+WARNING: Maximum iterations exceeded, 100
+
+WARNING: Numerical method failed with this set of convergence parameters.
+
+WARNING: Trying reduced tolerance 1e-16 ...
+
 Using solution 1.	Solution after simulation 46.
 Using solid solution assemblage 1.	With [14C]
 Using reaction 1.	
@@ -11144,14 +11150,14 @@ Calcite                                     5.00e-04
 Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
 Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
 Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1   -1.1102e-12             0
+Alpha 18O HCO3-/H2O(l)                            1   -2.7756e-12             0
 Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
 Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1   -1.6011e-09             0
+Alpha 18O CO3-2/H2O(l)                            1   -1.7528e-09             0
 Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
 Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
-Alpha 13C CH4(aq)/CO2(aq)                         1    1.9984e-12             0
-Alpha 14C CH4(aq)/CO2(aq)                         1    3.9968e-12             0
+Alpha 13C CH4(aq)/CO2(aq)                         1    9.3259e-12             0
+Alpha 14C CH4(aq)/CO2(aq)                         1     2.176e-11             0
 Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
 Alpha 13C Calcite/CO2(aq)                    1.0107        10.641        10.641
 Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
@@ -11169,16 +11175,16 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.989      Charge balance
-                                       pe  =  -1.928      Adjusted to redox equilibrium
+                                       pe  =  -1.663      Adjusted to redox equilibrium
                         Activity of water  =   0.998
                  Ionic strength (mol/kgw)  =   7.138e-03
                        Mass of water (kg)  =   9.971e-01
                  Total alkalinity (eq/kg)  =   4.902e-03
                        Total CO2 (mol/kg)  =   5.840e-03
                          Temperature (°C)  =  25.00
-                  Electrical balance (eq)  =   3.295e-13
+                  Electrical balance (eq)  =   5.720e-13
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
-                               Iterations  =  58
+                               Iterations  = 141 (242 overall)
                                   Total H  = 1.110126e+02
                                   Total O  = 5.540996e+01
 
@@ -11190,15 +11196,15 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
    H3O+            1.111e-07   1.027e-07    -6.954    -6.989    -0.034      0.00
    OH-             1.063e-07   9.713e-08    -6.973    -7.013    -0.039     (0)  
    H2O             5.556e+01   9.980e-01     1.745    -0.001     0.000     18.07
-C(-4)         8.216e-20
-   CH4             8.216e-20   8.229e-20   -19.085   -19.085     0.001     (0)  
+C(-4)         6.150e-22
+   CH4             6.150e-22   6.160e-22   -21.211   -21.210     0.001     (0)  
 C(4)          5.840e-03
    HCO3-           4.703e-03   4.303e-03    -2.328    -2.366    -0.039     (0)  
    CO2             9.958e-04   9.974e-04    -3.002    -3.001     0.001     (0)  
    CaHCO3+         9.932e-05   9.111e-05    -4.003    -4.040    -0.037     (0)  
    HCO2[18O]-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
    HC[18O]O2-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
+   HCO[18O]O-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
    CaCO3           5.461e-06   5.469e-06    -5.263    -5.262     0.001     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CO3-2           2.801e-06   1.962e-06    -5.553    -5.707    -0.155     (0)  
@@ -11206,9 +11212,9 @@ C(4)          5.840e-03
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
+   HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HCO[18O]2-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HC[18O]2O-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
-   HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    CO2[18O]-2      1.677e-08   1.175e-08    -7.776    -7.930    -0.155     (0)  
 Ca            2.451e-03
    Ca+2            2.345e-03   1.659e-03    -2.630    -2.780    -0.150     (0)  
@@ -11216,81 +11222,81 @@ Ca            2.451e-03
    CaCO3           5.461e-06   5.469e-06    -5.263    -5.262     0.001     (0)  
    CaH[13C]O3+     1.110e-06   1.018e-06    -5.955    -5.992    -0.037     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    Ca[13C]O3       6.092e-08   6.102e-08    -7.215    -7.214     0.001     (0)  
    CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-H(0)          1.075e-13
-   H2              5.375e-14   5.384e-14   -13.270   -13.269     0.001     (0)  
+H(0)          3.162e-14
+   H2              1.581e-14   1.584e-14   -13.801   -13.800     0.001     (0)  
 O(0)          0.000e+00
-   O2              0.000e+00   0.000e+00   -65.845   -65.844     0.001     (0)  
-   O[18O]          0.000e+00   0.000e+00   -68.244   -68.243     0.001     (0)  
-[13C](-4)     9.101e-22
-   [13C]H4         9.101e-22   9.116e-22   -21.041   -21.040     0.001     (0)  
+   O2              0.000e+00   0.000e+00   -64.782   -64.781     0.001     (0)  
+   O[18O]          0.000e+00   0.000e+00   -67.181   -67.180     0.001     (0)  
+[13C](-4)     6.812e-24
+   [13C]H4         6.812e-24   6.824e-24   -23.167   -23.166     0.001     (0)  
 [13C](4)      6.515e-05
    H[13C]O3-       5.255e-05   4.808e-05    -4.279    -4.318    -0.039     (0)  
    [13C]O2         1.103e-05   1.105e-05    -4.957    -4.957     0.001     (0)  
    CaH[13C]O3+     1.110e-06   1.018e-06    -5.955    -5.992    -0.037     (0)  
    H[13C]O2[18O]-   1.049e-07   9.593e-08    -6.979    -7.018    -0.039     (0)  
-   H[13C]O[18O]O-   1.049e-07   9.593e-08    -6.979    -7.018    -0.039     (0)  
    H[13C][18O]O2-   1.049e-07   9.593e-08    -6.979    -7.018    -0.039     (0)  
+   H[13C]O[18O]O-   1.049e-07   9.593e-08    -6.979    -7.018    -0.039     (0)  
    Ca[13C]O3       6.092e-08   6.102e-08    -7.215    -7.214     0.001     (0)  
    [13C]O[18O]     4.587e-08   4.594e-08    -7.338    -7.338     0.001     (0)  
    [13C]O3-2       3.125e-08   2.189e-08    -7.505    -7.660    -0.155     (0)  
-   CaH[13C]O2[18O]+   2.214e-09   2.031e-09    -8.655    -8.692    -0.037     (0)  
    CaH[13C]O[18O]O+   2.214e-09   2.031e-09    -8.655    -8.692    -0.037     (0)  
    CaH[13C][18O]O2+   2.214e-09   2.031e-09    -8.655    -8.692    -0.037     (0)  
+   CaH[13C]O2[18O]+   2.214e-09   2.031e-09    -8.655    -8.692    -0.037     (0)  
    Ca[13C]O2[18O]   3.647e-10   3.653e-10    -9.438    -9.437     0.001     (0)  
-   H[13C]O[18O]2-   2.092e-10   1.914e-10    -9.679    -9.718    -0.039     (0)  
-   H[13C][18O]2O-   2.092e-10   1.914e-10    -9.679    -9.718    -0.039     (0)  
    H[13C][18O]O[18O]-   2.092e-10   1.914e-10    -9.679    -9.718    -0.039     (0)  
+   H[13C][18O]2O-   2.092e-10   1.914e-10    -9.679    -9.718    -0.039     (0)  
+   H[13C]O[18O]2-   2.092e-10   1.914e-10    -9.679    -9.718    -0.039     (0)  
    [13C]O2[18O]-2   1.871e-10   1.311e-10    -9.728    -9.883    -0.155     (0)  
-[14C](-4)     3.158e-33
-   [14C]H4         3.158e-33   3.163e-33   -32.501   -32.500     0.001     (0)  
+[14C](-4)     2.364e-35
+   [14C]H4         2.364e-35   2.368e-35   -34.626   -34.626     0.001     (0)  
 [14C](4)      2.277e-16
    H[14C]O3-       1.839e-16   1.683e-16   -15.735   -15.774    -0.039     (0)  
    [14C]O2         3.827e-17   3.834e-17   -16.417   -16.416     0.001     (0)  
    CaH[14C]O3+     3.884e-18   3.563e-18   -17.411   -17.448    -0.037     (0)  
-   H[14C]O2[18O]-   3.670e-19   3.357e-19   -18.435   -18.474    -0.039     (0)  
-   H[14C]O[18O]O-   3.670e-19   3.357e-19   -18.435   -18.474    -0.039     (0)  
    H[14C][18O]O2-   3.670e-19   3.357e-19   -18.435   -18.474    -0.039     (0)  
+   H[14C]O[18O]O-   3.670e-19   3.357e-19   -18.435   -18.474    -0.039     (0)  
+   H[14C]O2[18O]-   3.670e-19   3.357e-19   -18.435   -18.474    -0.039     (0)  
    Ca[14C]O3       2.129e-19   2.133e-19   -18.672   -18.671     0.001     (0)  
    [14C]O[18O]     1.592e-19   1.594e-19   -18.798   -18.797     0.001     (0)  
    [14C]O3-2       1.092e-19   7.652e-20   -18.962   -19.116    -0.155     (0)  
    CaH[14C]O2[18O]+   7.750e-21   7.109e-21   -20.111   -20.148    -0.037     (0)  
-   CaH[14C]O[18O]O+   7.750e-21   7.109e-21   -20.111   -20.148    -0.037     (0)  
    CaH[14C][18O]O2+   7.750e-21   7.109e-21   -20.111   -20.148    -0.037     (0)  
+   CaH[14C]O[18O]O+   7.750e-21   7.109e-21   -20.111   -20.148    -0.037     (0)  
    Ca[14C]O2[18O]   1.275e-21   1.277e-21   -20.895   -20.894     0.001     (0)  
+   H[14C][18O]O[18O]-   7.322e-22   6.699e-22   -21.135   -21.174    -0.039     (0)  
    H[14C]O[18O]2-   7.322e-22   6.699e-22   -21.135   -21.174    -0.039     (0)  
    H[14C][18O]2O-   7.322e-22   6.699e-22   -21.135   -21.174    -0.039     (0)  
-   H[14C][18O]O[18O]-   7.322e-22   6.699e-22   -21.135   -21.174    -0.039     (0)  
    [14C]O2[18O]-2   6.538e-22   4.580e-22   -21.185   -21.339    -0.155     (0)  
 [18O](-2)     1.109e-01
    H2[18O]         1.108e-01   1.991e-03    -0.955    -2.701    -1.746     (0)  
    HCO2[18O]-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
    HC[18O]O2-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
+   HCO[18O]O-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
 [18O](0)      0.000e+00
-   O[18O]          0.000e+00   0.000e+00   -68.244   -68.243     0.001     (0)  
-   [18O]2          0.000e+00   0.000e+00   -71.245   -71.244     0.001     (0)  
+   O[18O]          0.000e+00   0.000e+00   -67.181   -67.180     0.001     (0)  
+   [18O]2          0.000e+00   0.000e+00   -70.182   -70.181     0.001     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
   [13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
-  [13C]H4(g)      -18.18    -21.04   -2.86  [13C]H4
+  [13C]H4(g)      -20.31    -23.17   -2.86  [13C]H4
   [13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
   [13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
   [14C][18O]2(g)  -20.31    -21.82   -1.50  [14C][18O]2
-  [14C]H4(g)      -29.64    -32.50   -2.86  [14C]H4
+  [14C]H4(g)      -31.77    -34.63   -2.86  [14C]H4
   [14C]O2(g)      -14.95    -16.42   -1.47  [14C]O2
   [14C]O[18O](g)  -17.33    -19.12   -1.79  [14C]O[18O]
-  [18O]2(g)       -68.95    -71.24   -2.29  [18O]2
+  [18O]2(g)       -67.89    -70.18   -2.29  [18O]2
   C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
   Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
   Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
@@ -11304,14 +11310,14 @@ O(0)          0.000e+00
   CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
   CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
   Calcite          -0.01     -8.49   -8.48  CaCO3
-  CH4(g)          -16.22    -19.08   -2.86  CH4
+  CH4(g)          -18.35    -21.21   -2.86  CH4
   CO2(g)           -1.53     -3.00   -1.47  CO2
   CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-  H2(g)           -10.12    -13.27   -3.15  H2
+  H2(g)           -10.65    -13.80   -3.15  H2
   H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
   H2O(g)           -1.51     -0.00    1.51  H2O
-  O2(g)           -62.95    -65.84   -2.89  O2
-  O[18O](g)       -65.65    -68.54   -2.89  O[18O]
+  O2(g)           -61.89    -64.78   -2.89  O2
+  O[18O](g)       -64.59    -67.48   -2.89  O[18O]
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -11420,14 +11426,14 @@ Calcite                                     5.00e-04
 Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
 Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
 Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1             0             0
+Alpha 18O HCO3-/H2O(l)                            1   -1.5543e-12             0
 Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
 Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1   -1.6854e-09             0
+Alpha 18O CO3-2/H2O(l)                            1   -1.6772e-09             0
 Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
 Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
 Alpha 13C CH4(aq)/CO2(aq)                         1    4.2188e-12             0
-Alpha 14C CH4(aq)/CO2(aq)                         1   -6.1062e-12             0
+Alpha 14C CH4(aq)/CO2(aq)                         1    2.2204e-13             0
 Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
 Alpha 13C Calcite/CO2(aq)                    1.0107        10.641        10.641
 Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
@@ -11445,16 +11451,16 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.989      Charge balance
-                                       pe  =  -1.845      Adjusted to redox equilibrium
+                                       pe  =  -1.739      Adjusted to redox equilibrium
                         Activity of water  =   0.998
                  Ionic strength (mol/kgw)  =   7.138e-03
                        Mass of water (kg)  =   9.971e-01
                  Total alkalinity (eq/kg)  =   4.902e-03
                        Total CO2 (mol/kg)  =   5.840e-03
                          Temperature (°C)  =  25.00
-                  Electrical balance (eq)  =   3.316e-13
+                  Electrical balance (eq)  =   5.720e-13
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
-                               Iterations  =  55
+                               Iterations  =  85
                                   Total H  = 1.110126e+02
                                   Total O  = 5.540996e+01
 
@@ -11466,25 +11472,25 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
    H3O+            1.111e-07   1.027e-07    -6.954    -6.989    -0.034      0.00
    OH-             1.063e-07   9.713e-08    -6.973    -7.013    -0.039     (0)  
    H2O             5.556e+01   9.980e-01     1.745    -0.001     0.000     18.07
-C(-4)         1.773e-20
-   CH4             1.773e-20   1.775e-20   -19.751   -19.751     0.001     (0)  
+C(-4)         2.532e-21
+   CH4             2.532e-21   2.536e-21   -20.597   -20.596     0.001     (0)  
 C(4)          5.840e-03
    HCO3-           4.703e-03   4.303e-03    -2.328    -2.366    -0.039     (0)  
    CO2             9.958e-04   9.974e-04    -3.002    -3.001     0.001     (0)  
    CaHCO3+         9.932e-05   9.111e-05    -4.003    -4.040    -0.037     (0)  
-   HCO2[18O]-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
    HC[18O]O2-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
+   HCO[18O]O-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
+   HCO2[18O]-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
    CaCO3           5.461e-06   5.469e-06    -5.263    -5.262     0.001     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CO3-2           2.801e-06   1.962e-06    -5.553    -5.707    -0.155     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
+   HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HCO[18O]2-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HC[18O]2O-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
-   HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    CO2[18O]-2      1.677e-08   1.175e-08    -7.776    -7.930    -0.155     (0)  
 Ca            2.451e-03
    Ca+2            2.345e-03   1.659e-03    -2.630    -2.780    -0.150     (0)  
@@ -11492,50 +11498,50 @@ Ca            2.451e-03
    CaCO3           5.461e-06   5.469e-06    -5.263    -5.262     0.001     (0)  
    CaH[13C]O3+     1.110e-06   1.018e-06    -5.955    -5.992    -0.037     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    Ca[13C]O3       6.093e-08   6.103e-08    -7.215    -7.214     0.001     (0)  
    CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-H(0)          7.327e-14
-   H2              3.663e-14   3.669e-14   -13.436   -13.435     0.001     (0)  
+H(0)          4.504e-14
+   H2              2.252e-14   2.256e-14   -13.647   -13.647     0.001     (0)  
 O(0)          0.000e+00
-   O2              0.000e+00   0.000e+00   -65.512   -65.511     0.001     (0)  
-   O[18O]          0.000e+00   0.000e+00   -67.911   -67.910     0.001     (0)  
-[13C](-4)     1.964e-22
-   [13C]H4         1.964e-22   1.967e-22   -21.707   -21.706     0.001     (0)  
+   O2              0.000e+00   0.000e+00   -65.089   -65.088     0.001     (0)  
+   O[18O]          0.000e+00   0.000e+00   -67.488   -67.487     0.001     (0)  
+[13C](-4)     2.805e-23
+   [13C]H4         2.805e-23   2.810e-23   -22.552   -22.551     0.001     (0)  
 [13C](4)      6.516e-05
    H[13C]O3-       5.256e-05   4.808e-05    -4.279    -4.318    -0.039     (0)  
    [13C]O2         1.103e-05   1.105e-05    -4.957    -4.957     0.001     (0)  
    CaH[13C]O3+     1.110e-06   1.018e-06    -5.955    -5.992    -0.037     (0)  
-   H[13C]O2[18O]-   1.049e-07   9.593e-08    -6.979    -7.018    -0.039     (0)  
-   H[13C]O[18O]O-   1.049e-07   9.593e-08    -6.979    -7.018    -0.039     (0)  
    H[13C][18O]O2-   1.049e-07   9.593e-08    -6.979    -7.018    -0.039     (0)  
+   H[13C]O[18O]O-   1.049e-07   9.593e-08    -6.979    -7.018    -0.039     (0)  
+   H[13C]O2[18O]-   1.049e-07   9.593e-08    -6.979    -7.018    -0.039     (0)  
    Ca[13C]O3       6.093e-08   6.103e-08    -7.215    -7.214     0.001     (0)  
    [13C]O[18O]     4.587e-08   4.595e-08    -7.338    -7.338     0.001     (0)  
    [13C]O3-2       3.126e-08   2.190e-08    -7.505    -7.660    -0.155     (0)  
+   CaH[13C][18O]O2+   2.214e-09   2.031e-09    -8.655    -8.692    -0.037     (0)  
    CaH[13C]O2[18O]+   2.214e-09   2.031e-09    -8.655    -8.692    -0.037     (0)  
    CaH[13C]O[18O]O+   2.214e-09   2.031e-09    -8.655    -8.692    -0.037     (0)  
-   CaH[13C][18O]O2+   2.214e-09   2.031e-09    -8.655    -8.692    -0.037     (0)  
    Ca[13C]O2[18O]   3.647e-10   3.653e-10    -9.438    -9.437     0.001     (0)  
-   H[13C]O[18O]2-   2.092e-10   1.914e-10    -9.679    -9.718    -0.039     (0)  
-   H[13C][18O]2O-   2.092e-10   1.914e-10    -9.679    -9.718    -0.039     (0)  
    H[13C][18O]O[18O]-   2.092e-10   1.914e-10    -9.679    -9.718    -0.039     (0)  
+   H[13C][18O]2O-   2.092e-10   1.914e-10    -9.679    -9.718    -0.039     (0)  
+   H[13C]O[18O]2-   2.092e-10   1.914e-10    -9.679    -9.718    -0.039     (0)  
    [13C]O2[18O]-2   1.871e-10   1.311e-10    -9.728    -9.883    -0.155     (0)  
-[14C](-4)     6.276e-34
-   [14C]H4         6.276e-34   6.286e-34   -33.202   -33.202     0.001     (0)  
+[14C](-4)     8.965e-35
+   [14C]H4         8.965e-35   8.980e-35   -34.047   -34.047     0.001     (0)  
 [14C](4)      2.098e-16
    H[14C]O3-       1.694e-16   1.550e-16   -15.771   -15.810    -0.039     (0)  
    [14C]O2         3.526e-17   3.532e-17   -16.453   -16.452     0.001     (0)  
    CaH[14C]O3+     3.578e-18   3.282e-18   -17.446   -17.484    -0.037     (0)  
-   H[14C]O2[18O]-   3.381e-19   3.093e-19   -18.471   -18.510    -0.039     (0)  
-   H[14C]O[18O]O-   3.381e-19   3.093e-19   -18.471   -18.510    -0.039     (0)  
    H[14C][18O]O2-   3.381e-19   3.093e-19   -18.471   -18.510    -0.039     (0)  
+   H[14C]O[18O]O-   3.381e-19   3.093e-19   -18.471   -18.510    -0.039     (0)  
+   H[14C]O2[18O]-   3.381e-19   3.093e-19   -18.471   -18.510    -0.039     (0)  
    Ca[14C]O3       1.962e-19   1.965e-19   -18.707   -18.707     0.001     (0)  
    [14C]O[18O]     1.466e-19   1.469e-19   -18.834   -18.833     0.001     (0)  
    [14C]O3-2       1.006e-19   7.049e-20   -18.997   -19.152    -0.155     (0)  
    CaH[14C]O2[18O]+   7.139e-21   6.549e-21   -20.146   -20.184    -0.037     (0)  
-   CaH[14C]O[18O]O+   7.139e-21   6.549e-21   -20.146   -20.184    -0.037     (0)  
    CaH[14C][18O]O2+   7.139e-21   6.549e-21   -20.146   -20.184    -0.037     (0)  
+   CaH[14C]O[18O]O+   7.139e-21   6.549e-21   -20.146   -20.184    -0.037     (0)  
    Ca[14C]O2[18O]   1.174e-21   1.176e-21   -20.930   -20.930     0.001     (0)  
    H[14C]O[18O]2-   6.745e-22   6.171e-22   -21.171   -21.210    -0.039     (0)  
    H[14C][18O]2O-   6.745e-22   6.171e-22   -21.171   -21.210    -0.039     (0)  
@@ -11544,29 +11550,29 @@ O(0)          0.000e+00
 [18O](-2)     1.109e-01
    H2[18O]         1.108e-01   1.991e-03    -0.955    -2.701    -1.746     (0)  
    HCO2[18O]-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
    HC[18O]O2-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
+   HCO[18O]O-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
 [18O](0)      0.000e+00
-   O[18O]          0.000e+00   0.000e+00   -67.911   -67.910     0.001     (0)  
-   [18O]2          0.000e+00   0.000e+00   -70.912   -70.911     0.001     (0)  
+   O[18O]          0.000e+00   0.000e+00   -67.488   -67.487     0.001     (0)  
+   [18O]2          0.000e+00   0.000e+00   -70.489   -70.488     0.001     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
   [13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
-  [13C]H4(g)      -18.85    -21.71   -2.86  [13C]H4
+  [13C]H4(g)      -19.69    -22.55   -2.86  [13C]H4
   [13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
   [13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
   [14C][18O]2(g)  -20.35    -21.85   -1.50  [14C][18O]2
-  [14C]H4(g)      -30.34    -33.20   -2.86  [14C]H4
+  [14C]H4(g)      -31.19    -34.05   -2.86  [14C]H4
   [14C]O2(g)      -14.98    -16.45   -1.47  [14C]O2
   [14C]O[18O](g)  -17.36    -19.15   -1.79  [14C]O[18O]
-  [18O]2(g)       -68.62    -70.91   -2.29  [18O]2
+  [18O]2(g)       -68.20    -70.49   -2.29  [18O]2
   C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
   Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
   Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
@@ -11580,14 +11586,14 @@ O(0)          0.000e+00
   CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
   CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
   Calcite          -0.01     -8.49   -8.48  CaCO3
-  CH4(g)          -16.89    -19.75   -2.86  CH4
+  CH4(g)          -17.74    -20.60   -2.86  CH4
   CO2(g)           -1.53     -3.00   -1.47  CO2
   CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-  H2(g)           -10.29    -13.44   -3.15  H2
+  H2(g)           -10.50    -13.65   -3.15  H2
   H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
   H2O(g)           -1.51     -0.00    1.51  H2O
-  O2(g)           -62.62    -65.51   -2.89  O2
-  O[18O](g)       -65.32    -68.21   -2.89  O[18O]
+  O2(g)           -62.20    -65.09   -2.89  O2
+  O[18O](g)       -64.90    -67.79   -2.89  O[18O]
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -11611,12 +11617,6 @@ Beginning of batch-reaction calculations.
 
 Reaction step 1.
 
-WARNING: Maximum iterations exceeded, 100
-
-WARNING: Numerical method failed with this set of convergence parameters.
-
-WARNING: Trying reduced tolerance 1e-16 ...
-
 Using solution 1.	Solution after simulation 48.
 Using solid solution assemblage 1.	With [14C]
 Using reaction 1.	
@@ -11702,14 +11702,14 @@ Calcite                                     5.00e-04
 Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
 Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
 Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1    2.2204e-13             0
+Alpha 18O HCO3-/H2O(l)                            1   -3.4417e-12             0
 Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
 Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1   -1.6611e-09             0
+Alpha 18O CO3-2/H2O(l)                            1    -1.719e-09             0
 Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
 Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
-Alpha 13C CH4(aq)/CO2(aq)                         1   -3.5527e-12             0
-Alpha 14C CH4(aq)/CO2(aq)                         1   -5.7732e-12             0
+Alpha 13C CH4(aq)/CO2(aq)                         1    2.8866e-12             0
+Alpha 14C CH4(aq)/CO2(aq)                         1   -7.5495e-12             0
 Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
 Alpha 13C Calcite/CO2(aq)                    1.0107        10.641        10.641
 Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
@@ -11727,16 +11727,16 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.989      Charge balance
-                                       pe  =  -1.895      Adjusted to redox equilibrium
+                                       pe  =  -1.898      Adjusted to redox equilibrium
                         Activity of water  =   0.998
                  Ionic strength (mol/kgw)  =   7.138e-03
                        Mass of water (kg)  =   9.971e-01
                  Total alkalinity (eq/kg)  =   4.902e-03
                        Total CO2 (mol/kg)  =   5.840e-03
                          Temperature (°C)  =  25.00
-                  Electrical balance (eq)  =   3.317e-13
+                  Electrical balance (eq)  =   5.720e-13
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
-                               Iterations  =  65 (166 overall)
+                               Iterations  =  62
                                   Total H  = 1.110126e+02
                                   Total O  = 5.540996e+01
 
@@ -11748,14 +11748,14 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
    H3O+            1.111e-07   1.027e-07    -6.954    -6.989    -0.034      0.00
    OH-             1.063e-07   9.713e-08    -6.973    -7.013    -0.039     (0)  
    H2O             5.556e+01   9.980e-01     1.745    -0.001     0.000     18.07
-C(-4)         4.432e-20
-   CH4             4.432e-20   4.439e-20   -19.353   -19.353     0.001     (0)  
+C(-4)         4.671e-20
+   CH4             4.671e-20   4.679e-20   -19.331   -19.330     0.001     (0)  
 C(4)          5.840e-03
    HCO3-           4.703e-03   4.303e-03    -2.328    -2.366    -0.039     (0)  
    CO2             9.958e-04   9.974e-04    -3.002    -3.001     0.001     (0)  
    CaHCO3+         9.932e-05   9.111e-05    -4.003    -4.040    -0.037     (0)  
-   HCO2[18O]-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
    HCO[18O]O-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
+   HCO2[18O]-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
    HC[18O]O2-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
    CaCO3           5.461e-06   5.469e-06    -5.263    -5.262     0.001     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
@@ -11764,9 +11764,9 @@ C(4)          5.840e-03
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
+   HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HCO[18O]2-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HC[18O]2O-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
-   HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    CO2[18O]-2      1.677e-08   1.175e-08    -7.776    -7.930    -0.155     (0)  
 Ca            2.451e-03
    Ca+2            2.345e-03   1.659e-03    -2.630    -2.780    -0.150     (0)  
@@ -11774,23 +11774,23 @@ Ca            2.451e-03
    CaCO3           5.461e-06   5.469e-06    -5.263    -5.262     0.001     (0)  
    CaH[13C]O3+     1.110e-06   1.018e-06    -5.955    -5.992    -0.037     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    Ca[13C]O3       6.093e-08   6.103e-08    -7.215    -7.214     0.001     (0)  
    CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-H(0)          9.213e-14
-   H2              4.607e-14   4.614e-14   -13.337   -13.336     0.001     (0)  
+H(0)          9.335e-14
+   H2              4.668e-14   4.675e-14   -13.331   -13.330     0.001     (0)  
 O(0)          0.000e+00
-   O2              0.000e+00   0.000e+00   -65.711   -65.710     0.001     (0)  
-   O[18O]          0.000e+00   0.000e+00   -68.110   -68.109     0.001     (0)  
-[13C](-4)     4.910e-22
-   [13C]H4         4.910e-22   4.918e-22   -21.309   -21.308     0.001     (0)  
+   O2              0.000e+00   0.000e+00   -65.722   -65.721     0.001     (0)  
+   O[18O]          0.000e+00   0.000e+00   -68.121   -68.120     0.001     (0)  
+[13C](-4)     5.175e-22
+   [13C]H4         5.175e-22   5.184e-22   -21.286   -21.285     0.001     (0)  
 [13C](4)      6.516e-05
    H[13C]O3-       5.256e-05   4.808e-05    -4.279    -4.318    -0.039     (0)  
    [13C]O2         1.103e-05   1.105e-05    -4.957    -4.957     0.001     (0)  
    CaH[13C]O3+     1.110e-06   1.018e-06    -5.955    -5.992    -0.037     (0)  
-   H[13C]O2[18O]-   1.049e-07   9.594e-08    -6.979    -7.018    -0.039     (0)  
    H[13C]O[18O]O-   1.049e-07   9.594e-08    -6.979    -7.018    -0.039     (0)  
+   H[13C]O2[18O]-   1.049e-07   9.594e-08    -6.979    -7.018    -0.039     (0)  
    H[13C][18O]O2-   1.049e-07   9.594e-08    -6.979    -7.018    -0.039     (0)  
    Ca[13C]O3       6.093e-08   6.103e-08    -7.215    -7.214     0.001     (0)  
    [13C]O[18O]     4.587e-08   4.595e-08    -7.338    -7.338     0.001     (0)  
@@ -11799,56 +11799,56 @@ O(0)          0.000e+00
    CaH[13C]O[18O]O+   2.214e-09   2.031e-09    -8.655    -8.692    -0.037     (0)  
    CaH[13C][18O]O2+   2.214e-09   2.031e-09    -8.655    -8.692    -0.037     (0)  
    Ca[13C]O2[18O]   3.647e-10   3.653e-10    -9.438    -9.437     0.001     (0)  
-   H[13C]O[18O]2-   2.092e-10   1.914e-10    -9.679    -9.718    -0.039     (0)  
-   H[13C][18O]2O-   2.092e-10   1.914e-10    -9.679    -9.718    -0.039     (0)  
    H[13C][18O]O[18O]-   2.092e-10   1.914e-10    -9.679    -9.718    -0.039     (0)  
+   H[13C][18O]2O-   2.092e-10   1.914e-10    -9.679    -9.718    -0.039     (0)  
+   H[13C]O[18O]2-   2.092e-10   1.914e-10    -9.679    -9.718    -0.039     (0)  
    [13C]O2[18O]-2   1.871e-10   1.311e-10    -9.728    -9.883    -0.155     (0)  
-[14C](-4)     1.446e-33
-   [14C]H4         1.446e-33   1.448e-33   -32.840   -32.839     0.001     (0)  
+[14C](-4)     1.524e-33
+   [14C]H4         1.524e-33   1.526e-33   -32.817   -32.816     0.001     (0)  
 [14C](4)      1.932e-16
    H[14C]O3-       1.561e-16   1.428e-16   -15.807   -15.845    -0.039     (0)  
    [14C]O2         3.248e-17   3.253e-17   -16.488   -16.488     0.001     (0)  
    CaH[14C]O3+     3.296e-18   3.024e-18   -17.482   -17.519    -0.037     (0)  
-   H[14C]O2[18O]-   3.114e-19   2.849e-19   -18.507   -18.545    -0.039     (0)  
-   H[14C]O[18O]O-   3.114e-19   2.849e-19   -18.507   -18.545    -0.039     (0)  
    H[14C][18O]O2-   3.114e-19   2.849e-19   -18.507   -18.545    -0.039     (0)  
+   H[14C]O[18O]O-   3.114e-19   2.849e-19   -18.507   -18.545    -0.039     (0)  
+   H[14C]O2[18O]-   3.114e-19   2.849e-19   -18.507   -18.545    -0.039     (0)  
    Ca[14C]O3       1.807e-19   1.810e-19   -18.743   -18.742     0.001     (0)  
    [14C]O[18O]     1.351e-19   1.353e-19   -18.869   -18.869     0.001     (0)  
    [14C]O3-2       9.270e-20   6.494e-20   -19.033   -19.187    -0.155     (0)  
    CaH[14C]O2[18O]+   6.577e-21   6.033e-21   -20.182   -20.219    -0.037     (0)  
-   CaH[14C]O[18O]O+   6.577e-21   6.033e-21   -20.182   -20.219    -0.037     (0)  
    CaH[14C][18O]O2+   6.577e-21   6.033e-21   -20.182   -20.219    -0.037     (0)  
+   CaH[14C]O[18O]O+   6.577e-21   6.033e-21   -20.182   -20.219    -0.037     (0)  
    Ca[14C]O2[18O]   1.082e-21   1.083e-21   -20.966   -20.965     0.001     (0)  
-   H[14C]O[18O]2-   6.214e-22   5.685e-22   -21.207   -21.245    -0.039     (0)  
    H[14C][18O]2O-   6.214e-22   5.685e-22   -21.207   -21.245    -0.039     (0)  
    H[14C][18O]O[18O]-   6.214e-22   5.685e-22   -21.207   -21.245    -0.039     (0)  
+   H[14C]O[18O]2-   6.214e-22   5.685e-22   -21.207   -21.245    -0.039     (0)  
    [14C]O2[18O]-2   5.549e-22   3.887e-22   -21.256   -21.410    -0.155     (0)  
 [18O](-2)     1.109e-01
    H2[18O]         1.108e-01   1.991e-03    -0.955    -2.701    -1.746     (0)  
    HCO2[18O]-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
    HC[18O]O2-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
+   HCO[18O]O-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
 [18O](0)      0.000e+00
-   O[18O]          0.000e+00   0.000e+00   -68.110   -68.109     0.001     (0)  
-   [18O]2          0.000e+00   0.000e+00   -71.111   -71.110     0.001     (0)  
+   O[18O]          0.000e+00   0.000e+00   -68.121   -68.120     0.001     (0)  
+   [18O]2          0.000e+00   0.000e+00   -71.122   -71.121     0.001     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
   [13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
-  [13C]H4(g)      -18.45    -21.31   -2.86  [13C]H4
+  [13C]H4(g)      -18.43    -21.29   -2.86  [13C]H4
   [13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
   [13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
   [14C][18O]2(g)  -20.38    -21.89   -1.50  [14C][18O]2
-  [14C]H4(g)      -29.98    -32.84   -2.86  [14C]H4
+  [14C]H4(g)      -29.96    -32.82   -2.86  [14C]H4
   [14C]O2(g)      -15.02    -16.49   -1.47  [14C]O2
   [14C]O[18O](g)  -17.40    -19.19   -1.79  [14C]O[18O]
-  [18O]2(g)       -68.82    -71.11   -2.29  [18O]2
+  [18O]2(g)       -68.83    -71.12   -2.29  [18O]2
   C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
   Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
   Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
@@ -11862,14 +11862,14 @@ O(0)          0.000e+00
   CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
   CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
   Calcite          -0.01     -8.49   -8.48  CaCO3
-  CH4(g)          -16.49    -19.35   -2.86  CH4
+  CH4(g)          -16.47    -19.33   -2.86  CH4
   CO2(g)           -1.53     -3.00   -1.47  CO2
   CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-  H2(g)           -10.19    -13.34   -3.15  H2
+  H2(g)           -10.18    -13.33   -3.15  H2
   H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
   H2O(g)           -1.51     -0.00    1.51  H2O
-  O2(g)           -62.82    -65.71   -2.89  O2
-  O[18O](g)       -65.52    -68.41   -2.89  O[18O]
+  O2(g)           -62.83    -65.72   -2.89  O2
+  O[18O](g)       -65.53    -68.42   -2.89  O[18O]
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -11893,6 +11893,12 @@ Beginning of batch-reaction calculations.
 
 Reaction step 1.
 
+WARNING: Maximum iterations exceeded, 100
+
+WARNING: Numerical method failed with this set of convergence parameters.
+
+WARNING: Trying reduced tolerance 1e-16 ...
+
 Using solution 1.	Solution after simulation 49.
 Using solid solution assemblage 1.	With [14C]
 Using reaction 1.	
@@ -11978,14 +11984,14 @@ Calcite                                     5.00e-04
 Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
 Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
 Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1   -5.6621e-12             0
+Alpha 18O HCO3-/H2O(l)                            1   -5.4401e-12             0
 Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
 Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1   -1.8272e-09             0
+Alpha 18O CO3-2/H2O(l)                            1   -1.7465e-09             0
 Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
 Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
-Alpha 13C CH4(aq)/CO2(aq)                         1   -5.9952e-12             0
-Alpha 14C CH4(aq)/CO2(aq)                         1   -1.6209e-11             0
+Alpha 13C CH4(aq)/CO2(aq)                         1   -6.2172e-12             0
+Alpha 14C CH4(aq)/CO2(aq)                         1    6.2172e-12             0
 Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
 Alpha 13C Calcite/CO2(aq)                    1.0107        10.641        10.641
 Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
@@ -12003,16 +12009,16 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.989      Charge balance
-                                       pe  =  -1.930      Adjusted to redox equilibrium
+                                       pe  =  -1.856      Adjusted to redox equilibrium
                         Activity of water  =   0.998
                  Ionic strength (mol/kgw)  =   7.138e-03
                        Mass of water (kg)  =   9.971e-01
                  Total alkalinity (eq/kg)  =   4.902e-03
                        Total CO2 (mol/kg)  =   5.840e-03
                          Temperature (°C)  =  25.00
-                  Electrical balance (eq)  =   3.317e-13
+                  Electrical balance (eq)  =   5.720e-13
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
-                               Iterations  =  62
+                               Iterations  = 120 (221 overall)
                                   Total H  = 1.110126e+02
                                   Total O  = 5.540996e+01
 
@@ -12024,25 +12030,25 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
    H3O+            1.111e-07   1.027e-07    -6.954    -6.989    -0.034      0.00
    OH-             1.063e-07   9.713e-08    -6.973    -7.013    -0.039     (0)  
    H2O             5.556e+01   9.980e-01     1.745    -0.001     0.000     18.07
-C(-4)         8.431e-20
-   CH4             8.431e-20   8.445e-20   -19.074   -19.073     0.001     (0)  
+C(-4)         2.172e-20
+   CH4             2.172e-20   2.176e-20   -19.663   -19.662     0.001     (0)  
 C(4)          5.840e-03
    HCO3-           4.703e-03   4.303e-03    -2.328    -2.366    -0.039     (0)  
    CO2             9.958e-04   9.974e-04    -3.002    -3.001     0.001     (0)  
    CaHCO3+         9.932e-05   9.111e-05    -4.003    -4.040    -0.037     (0)  
    HCO2[18O]-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
    HC[18O]O2-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
+   HCO[18O]O-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
    CaCO3           5.460e-06   5.469e-06    -5.263    -5.262     0.001     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CO3-2           2.801e-06   1.962e-06    -5.553    -5.707    -0.155     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
+   HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HCO[18O]2-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HC[18O]2O-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
-   HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    CO2[18O]-2      1.677e-08   1.175e-08    -7.776    -7.930    -0.155     (0)  
 Ca            2.451e-03
    Ca+2            2.345e-03   1.659e-03    -2.630    -2.780    -0.150     (0)  
@@ -12050,81 +12056,81 @@ Ca            2.451e-03
    CaCO3           5.460e-06   5.469e-06    -5.263    -5.262     0.001     (0)  
    CaH[13C]O3+     1.110e-06   1.018e-06    -5.955    -5.992    -0.037     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    Ca[13C]O3       6.093e-08   6.103e-08    -7.215    -7.214     0.001     (0)  
    CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-H(0)          1.082e-13
-   H2              5.410e-14   5.419e-14   -13.267   -13.266     0.001     (0)  
+H(0)          7.709e-14
+   H2              3.854e-14   3.861e-14   -13.414   -13.413     0.001     (0)  
 O(0)          0.000e+00
-   O2              0.000e+00   0.000e+00   -65.850   -65.850     0.001     (0)  
-   O[18O]          0.000e+00   0.000e+00   -68.249   -68.249     0.001     (0)  
-[13C](-4)     9.341e-22
-   [13C]H4         9.341e-22   9.356e-22   -21.030   -21.029     0.001     (0)  
+   O2              0.000e+00   0.000e+00   -65.556   -65.555     0.001     (0)  
+   O[18O]          0.000e+00   0.000e+00   -67.955   -67.954     0.001     (0)  
+[13C](-4)     2.407e-22
+   [13C]H4         2.407e-22   2.411e-22   -21.619   -21.618     0.001     (0)  
 [13C](4)      6.516e-05
    H[13C]O3-       5.256e-05   4.809e-05    -4.279    -4.318    -0.039     (0)  
    [13C]O2         1.103e-05   1.105e-05    -4.957    -4.957     0.001     (0)  
    CaH[13C]O3+     1.110e-06   1.018e-06    -5.955    -5.992    -0.037     (0)  
    H[13C]O2[18O]-   1.049e-07   9.594e-08    -6.979    -7.018    -0.039     (0)  
-   H[13C]O[18O]O-   1.049e-07   9.594e-08    -6.979    -7.018    -0.039     (0)  
    H[13C][18O]O2-   1.049e-07   9.594e-08    -6.979    -7.018    -0.039     (0)  
+   H[13C]O[18O]O-   1.049e-07   9.594e-08    -6.979    -7.018    -0.039     (0)  
    Ca[13C]O3       6.093e-08   6.103e-08    -7.215    -7.214     0.001     (0)  
    [13C]O[18O]     4.587e-08   4.595e-08    -7.338    -7.338     0.001     (0)  
    [13C]O3-2       3.126e-08   2.190e-08    -7.505    -7.660    -0.155     (0)  
-   CaH[13C]O2[18O]+   2.215e-09   2.031e-09    -8.655    -8.692    -0.037     (0)  
    CaH[13C]O[18O]O+   2.215e-09   2.031e-09    -8.655    -8.692    -0.037     (0)  
    CaH[13C][18O]O2+   2.215e-09   2.031e-09    -8.655    -8.692    -0.037     (0)  
+   CaH[13C]O2[18O]+   2.215e-09   2.031e-09    -8.655    -8.692    -0.037     (0)  
    Ca[13C]O2[18O]   3.647e-10   3.653e-10    -9.438    -9.437     0.001     (0)  
-   H[13C]O[18O]2-   2.092e-10   1.914e-10    -9.679    -9.718    -0.039     (0)  
-   H[13C][18O]2O-   2.092e-10   1.914e-10    -9.679    -9.718    -0.039     (0)  
    H[13C][18O]O[18O]-   2.092e-10   1.914e-10    -9.679    -9.718    -0.039     (0)  
+   H[13C][18O]2O-   2.092e-10   1.914e-10    -9.679    -9.718    -0.039     (0)  
+   H[13C]O[18O]2-   2.092e-10   1.914e-10    -9.679    -9.718    -0.039     (0)  
    [13C]O2[18O]-2   1.871e-10   1.311e-10    -9.728    -9.882    -0.155     (0)  
-[14C](-4)     2.533e-33
-   [14C]H4         2.533e-33   2.538e-33   -32.596   -32.596     0.001     (0)  
+[14C](-4)     6.528e-34
+   [14C]H4         6.528e-34   6.538e-34   -33.185   -33.185     0.001     (0)  
 [14C](4)      1.780e-16
    H[14C]O3-       1.438e-16   1.316e-16   -15.842   -15.881    -0.039     (0)  
    [14C]O2         2.992e-17   2.997e-17   -16.524   -16.523     0.001     (0)  
    CaH[14C]O3+     3.037e-18   2.786e-18   -17.518   -17.555    -0.037     (0)  
-   H[14C]O2[18O]-   2.869e-19   2.625e-19   -18.542   -18.581    -0.039     (0)  
-   H[14C]O[18O]O-   2.869e-19   2.625e-19   -18.542   -18.581    -0.039     (0)  
    H[14C][18O]O2-   2.869e-19   2.625e-19   -18.542   -18.581    -0.039     (0)  
+   H[14C]O[18O]O-   2.869e-19   2.625e-19   -18.542   -18.581    -0.039     (0)  
+   H[14C]O2[18O]-   2.869e-19   2.625e-19   -18.542   -18.581    -0.039     (0)  
    Ca[14C]O3       1.665e-19   1.667e-19   -18.779   -18.778     0.001     (0)  
    [14C]O[18O]     1.244e-19   1.246e-19   -18.905   -18.904     0.001     (0)  
    [14C]O3-2       8.540e-20   5.982e-20   -19.069   -19.223    -0.155     (0)  
    CaH[14C]O2[18O]+   6.059e-21   5.558e-21   -20.218   -20.255    -0.037     (0)  
-   CaH[14C]O[18O]O+   6.059e-21   5.558e-21   -20.218   -20.255    -0.037     (0)  
    CaH[14C][18O]O2+   6.059e-21   5.558e-21   -20.218   -20.255    -0.037     (0)  
+   CaH[14C]O[18O]O+   6.059e-21   5.558e-21   -20.218   -20.255    -0.037     (0)  
    Ca[14C]O2[18O]   9.964e-22   9.981e-22   -21.002   -21.001     0.001     (0)  
+   H[14C][18O]O[18O]-   5.724e-22   5.237e-22   -21.242   -21.281    -0.039     (0)  
    H[14C]O[18O]2-   5.724e-22   5.237e-22   -21.242   -21.281    -0.039     (0)  
    H[14C][18O]2O-   5.724e-22   5.237e-22   -21.242   -21.281    -0.039     (0)  
-   H[14C][18O]O[18O]-   5.724e-22   5.237e-22   -21.242   -21.281    -0.039     (0)  
    [14C]O2[18O]-2   5.111e-22   3.581e-22   -21.291   -21.446    -0.155     (0)  
 [18O](-2)     1.109e-01
    H2[18O]         1.108e-01   1.991e-03    -0.955    -2.701    -1.746     (0)  
    HCO2[18O]-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
    HC[18O]O2-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
+   HCO[18O]O-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
 [18O](0)      0.000e+00
-   O[18O]          0.000e+00   0.000e+00   -68.249   -68.249     0.001     (0)  
-   [18O]2          0.000e+00   0.000e+00   -71.250   -71.250     0.001     (0)  
+   O[18O]          0.000e+00   0.000e+00   -67.955   -67.954     0.001     (0)  
+   [18O]2          0.000e+00   0.000e+00   -70.956   -70.955     0.001     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
   [13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
-  [13C]H4(g)      -18.17    -21.03   -2.86  [13C]H4
+  [13C]H4(g)      -18.76    -21.62   -2.86  [13C]H4
   [13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
   [13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
   [14C][18O]2(g)  -20.42    -21.92   -1.50  [14C][18O]2
-  [14C]H4(g)      -29.74    -32.60   -2.86  [14C]H4
+  [14C]H4(g)      -30.32    -33.18   -2.86  [14C]H4
   [14C]O2(g)      -15.05    -16.52   -1.47  [14C]O2
   [14C]O[18O](g)  -17.44    -19.22   -1.79  [14C]O[18O]
-  [18O]2(g)       -68.96    -71.25   -2.29  [18O]2
+  [18O]2(g)       -68.66    -70.96   -2.29  [18O]2
   C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
   Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
   Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
@@ -12138,14 +12144,14 @@ O(0)          0.000e+00
   CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
   CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
   Calcite          -0.01     -8.49   -8.48  CaCO3
-  CH4(g)          -16.21    -19.07   -2.86  CH4
+  CH4(g)          -16.80    -19.66   -2.86  CH4
   CO2(g)           -1.53     -3.00   -1.47  CO2
   CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-  H2(g)           -10.12    -13.27   -3.15  H2
+  H2(g)           -10.26    -13.41   -3.15  H2
   H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
   H2O(g)           -1.51     -0.00    1.51  H2O
-  O2(g)           -62.96    -65.85   -2.89  O2
-  O[18O](g)       -65.66    -68.55   -2.89  O[18O]
+  O2(g)           -62.66    -65.56   -2.89  O2
+  O[18O](g)       -65.36    -68.26   -2.89  O[18O]
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -12254,14 +12260,14 @@ Calcite                                     5.00e-04
 Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
 Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
 Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1   -3.6637e-12             0
+Alpha 18O HCO3-/H2O(l)                            1   -3.4417e-12             0
 Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
 Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1   -1.6657e-09             0
+Alpha 18O CO3-2/H2O(l)                            1   -1.7226e-09             0
 Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
 Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
-Alpha 13C CH4(aq)/CO2(aq)                         1   -1.4544e-11             0
-Alpha 14C CH4(aq)/CO2(aq)                         1   -1.6542e-11             0
+Alpha 13C CH4(aq)/CO2(aq)                         1    6.2172e-12             0
+Alpha 14C CH4(aq)/CO2(aq)                         1    3.9968e-12             0
 Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
 Alpha 13C Calcite/CO2(aq)                    1.0107        10.641        10.641
 Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
@@ -12279,16 +12285,16 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.989      Charge balance
-                                       pe  =  -1.851      Adjusted to redox equilibrium
+                                       pe  =  -1.653      Adjusted to redox equilibrium
                         Activity of water  =   0.998
                  Ionic strength (mol/kgw)  =   7.138e-03
                        Mass of water (kg)  =   9.971e-01
                  Total alkalinity (eq/kg)  =   4.902e-03
                        Total CO2 (mol/kg)  =   5.840e-03
                          Temperature (°C)  =  25.00
-                  Electrical balance (eq)  =   3.317e-13
+                  Electrical balance (eq)  =   5.720e-13
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
-                               Iterations  =  51
+                               Iterations  =  84
                                   Total H  = 1.110126e+02
                                   Total O  = 5.540996e+01
 
@@ -12300,15 +12306,15 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
    H3O+            1.111e-07   1.027e-07    -6.954    -6.989    -0.034      0.00
    OH-             1.063e-07   9.713e-08    -6.973    -7.013    -0.039     (0)  
    H2O             5.556e+01   9.980e-01     1.745    -0.001     0.000     18.07
-C(-4)         1.973e-20
-   CH4             1.973e-20   1.976e-20   -19.705   -19.704     0.001     (0)  
+C(-4)         5.161e-22
+   CH4             5.161e-22   5.170e-22   -21.287   -21.287     0.001     (0)  
 C(4)          5.840e-03
    HCO3-           4.703e-03   4.303e-03    -2.328    -2.366    -0.039     (0)  
    CO2             9.958e-04   9.974e-04    -3.002    -3.001     0.001     (0)  
    CaHCO3+         9.932e-05   9.111e-05    -4.003    -4.040    -0.037     (0)  
-   HCO2[18O]-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
    HC[18O]O2-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
+   HCO[18O]O-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
+   HCO2[18O]-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
    CaCO3           5.460e-06   5.469e-06    -5.263    -5.262     0.001     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CO3-2           2.801e-06   1.962e-06    -5.553    -5.707    -0.155     (0)  
@@ -12316,9 +12322,9 @@ C(4)          5.840e-03
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
+   HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HCO[18O]2-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HC[18O]2O-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
-   HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    CO2[18O]-2      1.677e-08   1.175e-08    -7.776    -7.930    -0.155     (0)  
 Ca            2.451e-03
    Ca+2            2.345e-03   1.659e-03    -2.630    -2.780    -0.150     (0)  
@@ -12326,50 +12332,50 @@ Ca            2.451e-03
    CaCO3           5.460e-06   5.469e-06    -5.263    -5.262     0.001     (0)  
    CaH[13C]O3+     1.110e-06   1.018e-06    -5.955    -5.992    -0.037     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    Ca[13C]O3       6.094e-08   6.104e-08    -7.215    -7.214     0.001     (0)  
    CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-H(0)          7.526e-14
-   H2              3.763e-14   3.769e-14   -13.424   -13.424     0.001     (0)  
+H(0)          3.027e-14
+   H2              1.513e-14   1.516e-14   -13.820   -13.819     0.001     (0)  
 O(0)          0.000e+00
-   O2              0.000e+00   0.000e+00   -65.535   -65.534     0.001     (0)  
-   O[18O]          0.000e+00   0.000e+00   -67.934   -67.933     0.001     (0)  
-[13C](-4)     2.186e-22
-   [13C]H4         2.186e-22   2.189e-22   -21.660   -21.660     0.001     (0)  
+   O2              0.000e+00   0.000e+00   -64.744   -64.743     0.001     (0)  
+   O[18O]          0.000e+00   0.000e+00   -67.143   -67.142     0.001     (0)  
+[13C](-4)     5.718e-24
+   [13C]H4         5.718e-24   5.728e-24   -23.243   -23.242     0.001     (0)  
 [13C](4)      6.517e-05
    H[13C]O3-       5.256e-05   4.809e-05    -4.279    -4.318    -0.039     (0)  
    [13C]O2         1.103e-05   1.105e-05    -4.957    -4.957     0.001     (0)  
    CaH[13C]O3+     1.110e-06   1.018e-06    -5.955    -5.992    -0.037     (0)  
-   H[13C]O2[18O]-   1.049e-07   9.595e-08    -6.979    -7.018    -0.039     (0)  
-   H[13C]O[18O]O-   1.049e-07   9.595e-08    -6.979    -7.018    -0.039     (0)  
    H[13C][18O]O2-   1.049e-07   9.595e-08    -6.979    -7.018    -0.039     (0)  
+   H[13C]O[18O]O-   1.049e-07   9.595e-08    -6.979    -7.018    -0.039     (0)  
+   H[13C]O2[18O]-   1.049e-07   9.595e-08    -6.979    -7.018    -0.039     (0)  
    Ca[13C]O3       6.094e-08   6.104e-08    -7.215    -7.214     0.001     (0)  
    [13C]O[18O]     4.588e-08   4.595e-08    -7.338    -7.338     0.001     (0)  
    [13C]O3-2       3.126e-08   2.190e-08    -7.505    -7.660    -0.155     (0)  
+   CaH[13C][18O]O2+   2.215e-09   2.032e-09    -8.655    -8.692    -0.037     (0)  
    CaH[13C]O2[18O]+   2.215e-09   2.032e-09    -8.655    -8.692    -0.037     (0)  
    CaH[13C]O[18O]O+   2.215e-09   2.032e-09    -8.655    -8.692    -0.037     (0)  
-   CaH[13C][18O]O2+   2.215e-09   2.032e-09    -8.655    -8.692    -0.037     (0)  
    Ca[13C]O2[18O]   3.647e-10   3.653e-10    -9.438    -9.437     0.001     (0)  
-   H[13C]O[18O]2-   2.092e-10   1.914e-10    -9.679    -9.718    -0.039     (0)  
-   H[13C][18O]2O-   2.092e-10   1.914e-10    -9.679    -9.718    -0.039     (0)  
    H[13C][18O]O[18O]-   2.092e-10   1.914e-10    -9.679    -9.718    -0.039     (0)  
+   H[13C][18O]2O-   2.092e-10   1.914e-10    -9.679    -9.718    -0.039     (0)  
+   H[13C]O[18O]2-   2.092e-10   1.914e-10    -9.679    -9.718    -0.039     (0)  
    [13C]O2[18O]-2   1.871e-10   1.311e-10    -9.728    -9.882    -0.155     (0)  
-[14C](-4)     5.461e-34
-   [14C]H4         5.461e-34   5.470e-34   -33.263   -33.262     0.001     (0)  
+[14C](-4)     1.429e-35
+   [14C]H4         1.429e-35   1.431e-35   -34.845   -34.844     0.001     (0)  
 [14C](4)      1.640e-16
    H[14C]O3-       1.325e-16   1.212e-16   -15.878   -15.917    -0.039     (0)  
    [14C]O2         2.757e-17   2.761e-17   -16.560   -16.559     0.001     (0)  
    CaH[14C]O3+     2.797e-18   2.566e-18   -17.553   -17.591    -0.037     (0)  
-   H[14C]O2[18O]-   2.643e-19   2.418e-19   -18.578   -18.617    -0.039     (0)  
-   H[14C]O[18O]O-   2.643e-19   2.418e-19   -18.578   -18.617    -0.039     (0)  
    H[14C][18O]O2-   2.643e-19   2.418e-19   -18.578   -18.617    -0.039     (0)  
+   H[14C]O[18O]O-   2.643e-19   2.418e-19   -18.578   -18.617    -0.039     (0)  
+   H[14C]O2[18O]-   2.643e-19   2.418e-19   -18.578   -18.617    -0.039     (0)  
    Ca[14C]O3       1.534e-19   1.536e-19   -18.814   -18.814     0.001     (0)  
    [14C]O[18O]     1.146e-19   1.148e-19   -18.941   -18.940     0.001     (0)  
    [14C]O3-2       7.867e-20   5.511e-20   -19.104   -19.259    -0.155     (0)  
    CaH[14C]O2[18O]+   5.581e-21   5.120e-21   -20.253   -20.291    -0.037     (0)  
-   CaH[14C]O[18O]O+   5.581e-21   5.120e-21   -20.253   -20.291    -0.037     (0)  
    CaH[14C][18O]O2+   5.581e-21   5.120e-21   -20.253   -20.291    -0.037     (0)  
+   CaH[14C]O[18O]O+   5.581e-21   5.120e-21   -20.253   -20.291    -0.037     (0)  
    Ca[14C]O2[18O]   9.179e-22   9.194e-22   -21.037   -21.036     0.001     (0)  
    H[14C]O[18O]2-   5.274e-22   4.825e-22   -21.278   -21.317    -0.039     (0)  
    H[14C][18O]2O-   5.274e-22   4.825e-22   -21.278   -21.317    -0.039     (0)  
@@ -12378,29 +12384,29 @@ O(0)          0.000e+00
 [18O](-2)     1.109e-01
    H2[18O]         1.108e-01   1.991e-03    -0.955    -2.701    -1.746     (0)  
    HCO2[18O]-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
    HC[18O]O2-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
+   HCO[18O]O-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
 [18O](0)      0.000e+00
-   O[18O]          0.000e+00   0.000e+00   -67.934   -67.933     0.001     (0)  
-   [18O]2          0.000e+00   0.000e+00   -70.935   -70.934     0.001     (0)  
+   O[18O]          0.000e+00   0.000e+00   -67.143   -67.142     0.001     (0)  
+   [18O]2          0.000e+00   0.000e+00   -70.144   -70.143     0.001     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
   [13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
-  [13C]H4(g)      -18.80    -21.66   -2.86  [13C]H4
+  [13C]H4(g)      -20.38    -23.24   -2.86  [13C]H4
   [13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
   [13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
   [14C][18O]2(g)  -20.46    -21.96   -1.50  [14C][18O]2
-  [14C]H4(g)      -30.40    -33.26   -2.86  [14C]H4
+  [14C]H4(g)      -31.98    -34.84   -2.86  [14C]H4
   [14C]O2(g)      -15.09    -16.56   -1.47  [14C]O2
   [14C]O[18O](g)  -17.47    -19.26   -1.79  [14C]O[18O]
-  [18O]2(g)       -68.64    -70.93   -2.29  [18O]2
+  [18O]2(g)       -67.85    -70.14   -2.29  [18O]2
   C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
   Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
   Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
@@ -12414,14 +12420,14 @@ O(0)          0.000e+00
   CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
   CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
   Calcite          -0.01     -8.49   -8.48  CaCO3
-  CH4(g)          -16.84    -19.70   -2.86  CH4
+  CH4(g)          -18.43    -21.29   -2.86  CH4
   CO2(g)           -1.53     -3.00   -1.47  CO2
   CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-  H2(g)           -10.27    -13.42   -3.15  H2
+  H2(g)           -10.67    -13.82   -3.15  H2
   H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
   H2O(g)           -1.51     -0.00    1.51  H2O
-  O2(g)           -62.64    -65.53   -2.89  O2
-  O[18O](g)       -65.34    -68.23   -2.89  O[18O]
+  O2(g)           -61.85    -64.74   -2.89  O2
+  O[18O](g)       -64.55    -67.44   -2.89  O[18O]
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -12445,6 +12451,12 @@ Beginning of batch-reaction calculations.
 
 Reaction step 1.
 
+WARNING: Maximum iterations exceeded, 100
+
+WARNING: Numerical method failed with this set of convergence parameters.
+
+WARNING: Trying reduced tolerance 1e-16 ...
+
 Using solution 1.	Solution after simulation 51.
 Using solid solution assemblage 1.	With [14C]
 Using reaction 1.	
@@ -12530,14 +12542,14 @@ Calcite                                     5.00e-04
 Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
 Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
 Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1   -2.4425e-12             0
+Alpha 18O HCO3-/H2O(l)                            1   -2.9976e-12             0
 Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
 Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1   -1.6761e-09             0
+Alpha 18O CO3-2/H2O(l)                            1   -1.7342e-09             0
 Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
 Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
-Alpha 13C CH4(aq)/CO2(aq)                         1   -2.3315e-12             0
-Alpha 14C CH4(aq)/CO2(aq)                         1   -1.0325e-11             0
+Alpha 13C CH4(aq)/CO2(aq)                         1     1.954e-11             0
+Alpha 14C CH4(aq)/CO2(aq)                         1    1.3323e-12             0
 Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
 Alpha 13C Calcite/CO2(aq)                    1.0107        10.641        10.641
 Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
@@ -12555,16 +12567,16 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.989      Charge balance
-                                       pe  =  -1.884      Adjusted to redox equilibrium
+                                       pe  =  -1.729      Adjusted to redox equilibrium
                         Activity of water  =   0.998
                  Ionic strength (mol/kgw)  =   7.138e-03
                        Mass of water (kg)  =   9.971e-01
                  Total alkalinity (eq/kg)  =   4.902e-03
                        Total CO2 (mol/kg)  =   5.840e-03
                          Temperature (°C)  =  25.00
-                  Electrical balance (eq)  =   3.317e-13
+                  Electrical balance (eq)  =   5.720e-13
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
-                               Iterations  =  53
+                               Iterations  = 130 (231 overall)
                                   Total H  = 1.110126e+02
                                   Total O  = 5.540996e+01
 
@@ -12576,25 +12588,25 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
    H3O+            1.111e-07   1.027e-07    -6.954    -6.989    -0.034      0.00
    OH-             1.063e-07   9.713e-08    -6.973    -7.013    -0.039     (0)  
    H2O             5.556e+01   9.980e-01     1.745    -0.001     0.000     18.07
-C(-4)         3.605e-20
-   CH4             3.605e-20   3.610e-20   -19.443   -19.442     0.001     (0)  
+C(-4)         2.072e-21
+   CH4             2.072e-21   2.075e-21   -20.684   -20.683     0.001     (0)  
 C(4)          5.840e-03
    HCO3-           4.703e-03   4.303e-03    -2.328    -2.366    -0.039     (0)  
    CO2             9.958e-04   9.974e-04    -3.002    -3.001     0.001     (0)  
    CaHCO3+         9.932e-05   9.111e-05    -4.003    -4.040    -0.037     (0)  
-   HCO2[18O]-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
    HCO[18O]O-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
+   HCO2[18O]-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
    HC[18O]O2-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
    CaCO3           5.460e-06   5.469e-06    -5.263    -5.262     0.001     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CO3-2           2.801e-06   1.962e-06    -5.553    -5.707    -0.155     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
+   HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HCO[18O]2-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HC[18O]2O-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
-   HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    CO2[18O]-2      1.677e-08   1.175e-08    -7.776    -7.930    -0.155     (0)  
 Ca            2.451e-03
    Ca+2            2.345e-03   1.659e-03    -2.630    -2.780    -0.150     (0)  
@@ -12602,23 +12614,23 @@ Ca            2.451e-03
    CaCO3           5.460e-06   5.469e-06    -5.263    -5.262     0.001     (0)  
    CaH[13C]O3+     1.110e-06   1.018e-06    -5.955    -5.992    -0.037     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    Ca[13C]O3       6.094e-08   6.104e-08    -7.215    -7.214     0.001     (0)  
    CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-H(0)          8.749e-14
-   H2              4.375e-14   4.382e-14   -13.359   -13.358     0.001     (0)  
+H(0)          4.284e-14
+   H2              2.142e-14   2.146e-14   -13.669   -13.668     0.001     (0)  
 O(0)          0.000e+00
-   O2              0.000e+00   0.000e+00   -65.666   -65.665     0.001     (0)  
-   O[18O]          0.000e+00   0.000e+00   -68.065   -68.064     0.001     (0)  
-[13C](-4)     3.994e-22
-   [13C]H4         3.994e-22   4.000e-22   -21.399   -21.398     0.001     (0)  
+   O2              0.000e+00   0.000e+00   -65.046   -65.045     0.001     (0)  
+   O[18O]          0.000e+00   0.000e+00   -67.445   -67.444     0.001     (0)  
+[13C](-4)     2.296e-23
+   [13C]H4         2.296e-23   2.299e-23   -22.639   -22.638     0.001     (0)  
 [13C](4)      6.517e-05
    H[13C]O3-       5.257e-05   4.809e-05    -4.279    -4.318    -0.039     (0)  
    [13C]O2         1.103e-05   1.105e-05    -4.957    -4.957     0.001     (0)  
    CaH[13C]O3+     1.110e-06   1.018e-06    -5.955    -5.992    -0.037     (0)  
-   H[13C]O2[18O]-   1.049e-07   9.595e-08    -6.979    -7.018    -0.039     (0)  
    H[13C]O[18O]O-   1.049e-07   9.595e-08    -6.979    -7.018    -0.039     (0)  
+   H[13C]O2[18O]-   1.049e-07   9.595e-08    -6.979    -7.018    -0.039     (0)  
    H[13C][18O]O2-   1.049e-07   9.595e-08    -6.979    -7.018    -0.039     (0)  
    Ca[13C]O3       6.094e-08   6.104e-08    -7.215    -7.214     0.001     (0)  
    [13C]O[18O]     4.588e-08   4.595e-08    -7.338    -7.338     0.001     (0)  
@@ -12627,56 +12639,56 @@ O(0)          0.000e+00
    CaH[13C]O[18O]O+   2.215e-09   2.032e-09    -8.655    -8.692    -0.037     (0)  
    CaH[13C][18O]O2+   2.215e-09   2.032e-09    -8.655    -8.692    -0.037     (0)  
    Ca[13C]O2[18O]   3.648e-10   3.654e-10    -9.438    -9.437     0.001     (0)  
-   H[13C]O[18O]2-   2.093e-10   1.914e-10    -9.679    -9.718    -0.039     (0)  
-   H[13C][18O]2O-   2.093e-10   1.914e-10    -9.679    -9.718    -0.039     (0)  
    H[13C][18O]O[18O]-   2.093e-10   1.914e-10    -9.679    -9.718    -0.039     (0)  
+   H[13C][18O]2O-   2.093e-10   1.914e-10    -9.679    -9.718    -0.039     (0)  
+   H[13C]O[18O]2-   2.093e-10   1.914e-10    -9.679    -9.718    -0.039     (0)  
    [13C]O2[18O]-2   1.871e-10   1.311e-10    -9.728    -9.882    -0.155     (0)  
-[14C](-4)     9.192e-34
-   [14C]H4         9.192e-34   9.207e-34   -33.037   -33.036     0.001     (0)  
+[14C](-4)     5.284e-35
+   [14C]H4         5.284e-35   5.293e-35   -34.277   -34.276     0.001     (0)  
 [14C](4)      1.511e-16
    H[14C]O3-       1.220e-16   1.117e-16   -15.913   -15.952    -0.039     (0)  
    [14C]O2         2.539e-17   2.544e-17   -16.595   -16.595     0.001     (0)  
    CaH[14C]O3+     2.577e-18   2.364e-18   -17.589   -17.626    -0.037     (0)  
-   H[14C]O2[18O]-   2.435e-19   2.228e-19   -18.614   -18.652    -0.039     (0)  
-   H[14C]O[18O]O-   2.435e-19   2.228e-19   -18.614   -18.652    -0.039     (0)  
    H[14C][18O]O2-   2.435e-19   2.228e-19   -18.614   -18.652    -0.039     (0)  
+   H[14C]O[18O]O-   2.435e-19   2.228e-19   -18.614   -18.652    -0.039     (0)  
+   H[14C]O2[18O]-   2.435e-19   2.228e-19   -18.614   -18.652    -0.039     (0)  
    Ca[14C]O3       1.413e-19   1.415e-19   -18.850   -18.849     0.001     (0)  
    [14C]O[18O]     1.056e-19   1.058e-19   -18.976   -18.976     0.001     (0)  
    [14C]O3-2       7.247e-20   5.077e-20   -19.140   -19.294    -0.155     (0)  
    CaH[14C]O2[18O]+   5.142e-21   4.717e-21   -20.289   -20.326    -0.037     (0)  
-   CaH[14C]O[18O]O+   5.142e-21   4.717e-21   -20.289   -20.326    -0.037     (0)  
    CaH[14C][18O]O2+   5.142e-21   4.717e-21   -20.289   -20.326    -0.037     (0)  
+   CaH[14C]O[18O]O+   5.142e-21   4.717e-21   -20.289   -20.326    -0.037     (0)  
    Ca[14C]O2[18O]   8.456e-22   8.470e-22   -21.073   -21.072     0.001     (0)  
-   H[14C]O[18O]2-   4.858e-22   4.445e-22   -21.314   -21.352    -0.039     (0)  
    H[14C][18O]2O-   4.858e-22   4.445e-22   -21.314   -21.352    -0.039     (0)  
    H[14C][18O]O[18O]-   4.858e-22   4.445e-22   -21.314   -21.352    -0.039     (0)  
+   H[14C]O[18O]2-   4.858e-22   4.445e-22   -21.314   -21.352    -0.039     (0)  
    [14C]O2[18O]-2   4.338e-22   3.039e-22   -21.363   -21.517    -0.155     (0)  
 [18O](-2)     1.109e-01
    H2[18O]         1.108e-01   1.991e-03    -0.955    -2.701    -1.746     (0)  
    HCO2[18O]-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
    HC[18O]O2-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
+   HCO[18O]O-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
 [18O](0)      0.000e+00
-   O[18O]          0.000e+00   0.000e+00   -68.065   -68.064     0.001     (0)  
-   [18O]2          0.000e+00   0.000e+00   -71.066   -71.065     0.001     (0)  
+   O[18O]          0.000e+00   0.000e+00   -67.445   -67.444     0.001     (0)  
+   [18O]2          0.000e+00   0.000e+00   -70.446   -70.445     0.001     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
   [13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
-  [13C]H4(g)      -18.54    -21.40   -2.86  [13C]H4
+  [13C]H4(g)      -19.78    -22.64   -2.86  [13C]H4
   [13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
   [13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
   [14C][18O]2(g)  -20.49    -21.99   -1.50  [14C][18O]2
-  [14C]H4(g)      -30.18    -33.04   -2.86  [14C]H4
+  [14C]H4(g)      -31.42    -34.28   -2.86  [14C]H4
   [14C]O2(g)      -15.13    -16.59   -1.47  [14C]O2
   [14C]O[18O](g)  -17.51    -19.29   -1.79  [14C]O[18O]
-  [18O]2(g)       -68.77    -71.07   -2.29  [18O]2
+  [18O]2(g)       -68.15    -70.44   -2.29  [18O]2
   C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
   Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
   Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
@@ -12690,14 +12702,14 @@ O(0)          0.000e+00
   CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
   CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
   Calcite          -0.01     -8.49   -8.48  CaCO3
-  CH4(g)          -16.58    -19.44   -2.86  CH4
+  CH4(g)          -17.82    -20.68   -2.86  CH4
   CO2(g)           -1.53     -3.00   -1.47  CO2
   CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-  H2(g)           -10.21    -13.36   -3.15  H2
+  H2(g)           -10.52    -13.67   -3.15  H2
   H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
   H2O(g)           -1.51     -0.00    1.51  H2O
-  O2(g)           -62.77    -65.67   -2.89  O2
-  O[18O](g)       -65.47    -68.37   -2.89  O[18O]
+  O2(g)           -62.15    -65.04   -2.89  O2
+  O[18O](g)       -64.85    -67.74   -2.89  O[18O]
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -12721,6 +12733,12 @@ Beginning of batch-reaction calculations.
 
 Reaction step 1.
 
+WARNING: Maximum iterations exceeded, 100
+
+WARNING: Numerical method failed with this set of convergence parameters.
+
+WARNING: Trying reduced tolerance 1e-16 ...
+
 Using solution 1.	Solution after simulation 52.
 Using solid solution assemblage 1.	With [14C]
 Using reaction 1.	
@@ -12806,14 +12824,14 @@ Calcite                                     5.00e-04
 Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
 Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
 Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1   -2.5535e-12             0
+Alpha 18O HCO3-/H2O(l)                            1   -2.9976e-12             0
 Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
 Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1   -1.6332e-09             0
+Alpha 18O CO3-2/H2O(l)                            1   -1.7574e-09             0
 Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
 Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
-Alpha 13C CH4(aq)/CO2(aq)                         1    6.8834e-12             0
-Alpha 14C CH4(aq)/CO2(aq)                         1    9.1038e-12             0
+Alpha 13C CH4(aq)/CO2(aq)                         1    2.8866e-12             0
+Alpha 14C CH4(aq)/CO2(aq)                         1   -7.4385e-12             0
 Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
 Alpha 13C Calcite/CO2(aq)                    1.0107        10.641        10.641
 Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
@@ -12831,16 +12849,16 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.989      Charge balance
-                                       pe  =  -1.808      Adjusted to redox equilibrium
+                                       pe  =  -1.658      Adjusted to redox equilibrium
                         Activity of water  =   0.998
                  Ionic strength (mol/kgw)  =   7.138e-03
                        Mass of water (kg)  =   9.971e-01
                  Total alkalinity (eq/kg)  =   4.902e-03
                        Total CO2 (mol/kg)  =   5.840e-03
                          Temperature (°C)  =  25.00
-                  Electrical balance (eq)  =   3.317e-13
+                  Electrical balance (eq)  =   5.720e-13
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
-                               Iterations  =  91
+                               Iterations  =  69 (170 overall)
                                   Total H  = 1.110126e+02
                                   Total O  = 5.540996e+01
 
@@ -12852,15 +12870,15 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
    H3O+            1.111e-07   1.027e-07    -6.954    -6.989    -0.034      0.00
    OH-             1.063e-07   9.713e-08    -6.973    -7.013    -0.039     (0)  
    H2O             5.556e+01   9.980e-01     1.745    -0.001     0.000     18.07
-C(-4)         9.033e-21
-   CH4             9.033e-21   9.048e-21   -20.044   -20.043     0.001     (0)  
+C(-4)         5.618e-22
+   CH4             5.618e-22   5.628e-22   -21.250   -21.250     0.001     (0)  
 C(4)          5.840e-03
    HCO3-           4.703e-03   4.303e-03    -2.328    -2.366    -0.039     (0)  
    CO2             9.958e-04   9.974e-04    -3.002    -3.001     0.001     (0)  
    CaHCO3+         9.932e-05   9.111e-05    -4.003    -4.040    -0.037     (0)  
    HCO2[18O]-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
    HC[18O]O2-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
+   HCO[18O]O-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
    CaCO3           5.460e-06   5.469e-06    -5.263    -5.262     0.001     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CO3-2           2.801e-06   1.962e-06    -5.553    -5.707    -0.155     (0)  
@@ -12868,9 +12886,9 @@ C(4)          5.840e-03
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
+   HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HCO[18O]2-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HC[18O]2O-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
-   HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    CO2[18O]-2      1.677e-08   1.175e-08    -7.776    -7.930    -0.155     (0)  
 Ca            2.451e-03
    Ca+2            2.345e-03   1.659e-03    -2.630    -2.780    -0.150     (0)  
@@ -12878,81 +12896,81 @@ Ca            2.451e-03
    CaCO3           5.460e-06   5.469e-06    -5.263    -5.262     0.001     (0)  
    CaH[13C]O3+     1.110e-06   1.018e-06    -5.955    -5.992    -0.037     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    Ca[13C]O3       6.094e-08   6.104e-08    -7.215    -7.214     0.001     (0)  
    CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-H(0)          6.190e-14
-   H2              3.095e-14   3.100e-14   -13.509   -13.509     0.001     (0)  
+H(0)          3.091e-14
+   H2              1.546e-14   1.548e-14   -13.811   -13.810     0.001     (0)  
 O(0)          0.000e+00
-   O2              0.000e+00   0.000e+00   -65.365   -65.365     0.001     (0)  
-   O[18O]          0.000e+00   0.000e+00   -67.764   -67.764     0.001     (0)  
-[13C](-4)     1.001e-22
-   [13C]H4         1.001e-22   1.002e-22   -22.000   -21.999     0.001     (0)  
+   O2              0.000e+00   0.000e+00   -64.762   -64.761     0.001     (0)  
+   O[18O]          0.000e+00   0.000e+00   -67.161   -67.160     0.001     (0)  
+[13C](-4)     6.225e-24
+   [13C]H4         6.225e-24   6.235e-24   -23.206   -23.205     0.001     (0)  
 [13C](4)      6.517e-05
    H[13C]O3-       5.257e-05   4.809e-05    -4.279    -4.318    -0.039     (0)  
    [13C]O2         1.103e-05   1.105e-05    -4.957    -4.957     0.001     (0)  
    CaH[13C]O3+     1.110e-06   1.018e-06    -5.955    -5.992    -0.037     (0)  
    H[13C]O2[18O]-   1.049e-07   9.595e-08    -6.979    -7.018    -0.039     (0)  
-   H[13C]O[18O]O-   1.049e-07   9.595e-08    -6.979    -7.018    -0.039     (0)  
    H[13C][18O]O2-   1.049e-07   9.595e-08    -6.979    -7.018    -0.039     (0)  
+   H[13C]O[18O]O-   1.049e-07   9.595e-08    -6.979    -7.018    -0.039     (0)  
    Ca[13C]O3       6.094e-08   6.104e-08    -7.215    -7.214     0.001     (0)  
    [13C]O[18O]     4.588e-08   4.596e-08    -7.338    -7.338     0.001     (0)  
    [13C]O3-2       3.126e-08   2.190e-08    -7.505    -7.660    -0.155     (0)  
-   CaH[13C]O2[18O]+   2.215e-09   2.032e-09    -8.655    -8.692    -0.037     (0)  
    CaH[13C]O[18O]O+   2.215e-09   2.032e-09    -8.655    -8.692    -0.037     (0)  
    CaH[13C][18O]O2+   2.215e-09   2.032e-09    -8.655    -8.692    -0.037     (0)  
+   CaH[13C]O2[18O]+   2.215e-09   2.032e-09    -8.655    -8.692    -0.037     (0)  
    Ca[13C]O2[18O]   3.648e-10   3.654e-10    -9.438    -9.437     0.001     (0)  
-   H[13C]O[18O]2-   2.093e-10   1.914e-10    -9.679    -9.718    -0.039     (0)  
-   H[13C][18O]2O-   2.093e-10   1.914e-10    -9.679    -9.718    -0.039     (0)  
    H[13C][18O]O[18O]-   2.093e-10   1.914e-10    -9.679    -9.718    -0.039     (0)  
+   H[13C][18O]2O-   2.093e-10   1.914e-10    -9.679    -9.718    -0.039     (0)  
+   H[13C]O[18O]2-   2.093e-10   1.914e-10    -9.679    -9.718    -0.039     (0)  
    [13C]O2[18O]-2   1.871e-10   1.311e-10    -9.728    -9.882    -0.155     (0)  
-[14C](-4)     2.122e-34
-   [14C]H4         2.122e-34   2.126e-34   -33.673   -33.673     0.001     (0)  
+[14C](-4)     1.320e-35
+   [14C]H4         1.320e-35   1.322e-35   -34.879   -34.879     0.001     (0)  
 [14C](4)      1.392e-16
    H[14C]O3-       1.124e-16   1.029e-16   -15.949   -15.988    -0.039     (0)  
    [14C]O2         2.339e-17   2.343e-17   -16.631   -16.630     0.001     (0)  
    CaH[14C]O3+     2.374e-18   2.178e-18   -17.625   -17.662    -0.037     (0)  
-   H[14C]O2[18O]-   2.243e-19   2.052e-19   -18.649   -18.688    -0.039     (0)  
-   H[14C]O[18O]O-   2.243e-19   2.052e-19   -18.649   -18.688    -0.039     (0)  
    H[14C][18O]O2-   2.243e-19   2.052e-19   -18.649   -18.688    -0.039     (0)  
+   H[14C]O[18O]O-   2.243e-19   2.052e-19   -18.649   -18.688    -0.039     (0)  
+   H[14C]O2[18O]-   2.243e-19   2.052e-19   -18.649   -18.688    -0.039     (0)  
    Ca[14C]O3       1.301e-19   1.304e-19   -18.886   -18.885     0.001     (0)  
    [14C]O[18O]     9.728e-20   9.744e-20   -19.012   -19.011     0.001     (0)  
    [14C]O3-2       6.676e-20   4.677e-20   -19.175   -19.330    -0.155     (0)  
    CaH[14C]O2[18O]+   4.737e-21   4.345e-21   -20.325   -20.362    -0.037     (0)  
-   CaH[14C]O[18O]O+   4.737e-21   4.345e-21   -20.325   -20.362    -0.037     (0)  
    CaH[14C][18O]O2+   4.737e-21   4.345e-21   -20.325   -20.362    -0.037     (0)  
+   CaH[14C]O[18O]O+   4.737e-21   4.345e-21   -20.325   -20.362    -0.037     (0)  
    Ca[14C]O2[18O]   7.790e-22   7.803e-22   -21.108   -21.108     0.001     (0)  
+   H[14C][18O]O[18O]-   4.475e-22   4.094e-22   -21.349   -21.388    -0.039     (0)  
    H[14C]O[18O]2-   4.475e-22   4.094e-22   -21.349   -21.388    -0.039     (0)  
    H[14C][18O]2O-   4.475e-22   4.094e-22   -21.349   -21.388    -0.039     (0)  
-   H[14C][18O]O[18O]-   4.475e-22   4.094e-22   -21.349   -21.388    -0.039     (0)  
    [14C]O2[18O]-2   3.996e-22   2.800e-22   -21.398   -21.553    -0.155     (0)  
 [18O](-2)     1.109e-01
    H2[18O]         1.108e-01   1.991e-03    -0.955    -2.701    -1.746     (0)  
    HCO2[18O]-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
    HC[18O]O2-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
+   HCO[18O]O-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
 [18O](0)      0.000e+00
-   O[18O]          0.000e+00   0.000e+00   -67.764   -67.764     0.001     (0)  
-   [18O]2          0.000e+00   0.000e+00   -70.765   -70.765     0.001     (0)  
+   O[18O]          0.000e+00   0.000e+00   -67.161   -67.160     0.001     (0)  
+   [18O]2          0.000e+00   0.000e+00   -70.162   -70.161     0.001     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
   [13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
-  [13C]H4(g)      -19.14    -22.00   -2.86  [13C]H4
+  [13C]H4(g)      -20.35    -23.21   -2.86  [13C]H4
   [13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
   [13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
   [14C][18O]2(g)  -20.53    -22.03   -1.50  [14C][18O]2
-  [14C]H4(g)      -30.81    -33.67   -2.86  [14C]H4
+  [14C]H4(g)      -32.02    -34.88   -2.86  [14C]H4
   [14C]O2(g)      -15.16    -16.63   -1.47  [14C]O2
   [14C]O[18O](g)  -17.54    -19.33   -1.79  [14C]O[18O]
-  [18O]2(g)       -68.47    -70.76   -2.29  [18O]2
+  [18O]2(g)       -67.87    -70.16   -2.29  [18O]2
   C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
   Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
   Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
@@ -12966,14 +12984,14 @@ O(0)          0.000e+00
   CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
   CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
   Calcite          -0.01     -8.49   -8.48  CaCO3
-  CH4(g)          -17.18    -20.04   -2.86  CH4
+  CH4(g)          -18.39    -21.25   -2.86  CH4
   CO2(g)           -1.53     -3.00   -1.47  CO2
   CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-  H2(g)           -10.36    -13.51   -3.15  H2
+  H2(g)           -10.66    -13.81   -3.15  H2
   H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
   H2O(g)           -1.51     -0.00    1.51  H2O
-  O2(g)           -62.47    -65.36   -2.89  O2
-  O[18O](g)       -65.17    -68.06   -2.89  O[18O]
+  O2(g)           -61.87    -64.76   -2.89  O2
+  O[18O](g)       -64.57    -67.46   -2.89  O[18O]
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -12997,12 +13015,6 @@ Beginning of batch-reaction calculations.
 
 Reaction step 1.
 
-WARNING: Maximum iterations exceeded, 100
-
-WARNING: Numerical method failed with this set of convergence parameters.
-
-WARNING: Trying reduced tolerance 1e-16 ...
-
 Using solution 1.	Solution after simulation 53.
 Using solid solution assemblage 1.	With [14C]
 Using reaction 1.	
@@ -13088,14 +13100,14 @@ Calcite                                     5.00e-04
 Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
 Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
 Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1   -5.8842e-12             0
+Alpha 18O HCO3-/H2O(l)                            1   -4.4409e-13             0
 Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
 Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1   -1.5992e-09             0
+Alpha 18O CO3-2/H2O(l)                            1   -1.5854e-09             0
 Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
 Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
-Alpha 13C CH4(aq)/CO2(aq)                         1    -4.996e-12             0
-Alpha 14C CH4(aq)/CO2(aq)                         1   -1.1102e-11             0
+Alpha 13C CH4(aq)/CO2(aq)                         1    5.3291e-12             0
+Alpha 14C CH4(aq)/CO2(aq)                         1    -5.107e-12             0
 Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
 Alpha 13C Calcite/CO2(aq)                    1.0107        10.641        10.641
 Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
@@ -13113,16 +13125,16 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.989      Charge balance
-                                       pe  =  -1.821      Adjusted to redox equilibrium
+                                       pe  =  -1.323      Adjusted to redox equilibrium
                         Activity of water  =   0.998
                  Ionic strength (mol/kgw)  =   7.138e-03
                        Mass of water (kg)  =   9.971e-01
                  Total alkalinity (eq/kg)  =   4.902e-03
                        Total CO2 (mol/kg)  =   5.840e-03
                          Temperature (°C)  =  25.00
-                  Electrical balance (eq)  =   3.317e-13
+                  Electrical balance (eq)  =   5.720e-13
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
-                               Iterations  = 102 (203 overall)
+                               Iterations  =  65
                                   Total H  = 1.110126e+02
                                   Total O  = 5.540996e+01
 
@@ -13134,25 +13146,25 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
    H3O+            1.111e-07   1.027e-07    -6.954    -6.989    -0.034      0.00
    OH-             1.063e-07   9.713e-08    -6.973    -7.013    -0.039     (0)  
    H2O             5.556e+01   9.980e-01     1.745    -0.001     0.000     18.07
-C(-4)         1.138e-20
-   CH4             1.138e-20   1.140e-20   -19.944   -19.943     0.001     (0)  
+C(-4)         1.189e-24
+   CH4             1.189e-24   1.191e-24   -23.925   -23.924     0.001     (0)  
 C(4)          5.840e-03
    HCO3-           4.703e-03   4.303e-03    -2.328    -2.366    -0.039     (0)  
    CO2             9.958e-04   9.974e-04    -3.002    -3.001     0.001     (0)  
    CaHCO3+         9.932e-05   9.111e-05    -4.003    -4.040    -0.037     (0)  
-   HCO2[18O]-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
    HC[18O]O2-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
+   HCO[18O]O-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
+   HCO2[18O]-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
    CaCO3           5.460e-06   5.469e-06    -5.263    -5.262     0.001     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CO3-2           2.801e-06   1.962e-06    -5.553    -5.707    -0.155     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
+   HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HCO[18O]2-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HC[18O]2O-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
-   HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    CO2[18O]-2      1.677e-08   1.175e-08    -7.776    -7.930    -0.155     (0)  
 Ca            2.451e-03
    Ca+2            2.345e-03   1.659e-03    -2.630    -2.780    -0.150     (0)  
@@ -13160,50 +13172,50 @@ Ca            2.451e-03
    CaCO3           5.460e-06   5.469e-06    -5.263    -5.262     0.001     (0)  
    CaH[13C]O3+     1.110e-06   1.018e-06    -5.955    -5.992    -0.037     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    Ca[13C]O3       6.094e-08   6.104e-08    -7.215    -7.214     0.001     (0)  
    CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-H(0)          6.559e-14
-   H2              3.279e-14   3.285e-14   -13.484   -13.484     0.001     (0)  
+H(0)          6.630e-15
+   H2              3.315e-15   3.321e-15   -14.480   -14.479     0.001     (0)  
 O(0)          0.000e+00
-   O2              0.000e+00   0.000e+00   -65.415   -65.415     0.001     (0)  
-   O[18O]          0.000e+00   0.000e+00   -67.814   -67.814     0.001     (0)  
-[13C](-4)     1.261e-22
-   [13C]H4         1.261e-22   1.263e-22   -21.899   -21.899     0.001     (0)  
+   O2              0.000e+00   0.000e+00   -63.425   -63.424     0.001     (0)  
+   O[18O]          0.000e+00   0.000e+00   -65.824   -65.823     0.001     (0)  
+[13C](-4)     1.317e-26
+   [13C]H4         1.317e-26   1.319e-26   -25.880   -25.880     0.001     (0)  
 [13C](4)      6.517e-05
    H[13C]O3-       5.257e-05   4.809e-05    -4.279    -4.318    -0.039     (0)  
    [13C]O2         1.103e-05   1.105e-05    -4.957    -4.957     0.001     (0)  
    CaH[13C]O3+     1.110e-06   1.018e-06    -5.955    -5.992    -0.037     (0)  
-   H[13C]O2[18O]-   1.049e-07   9.596e-08    -6.979    -7.018    -0.039     (0)  
-   H[13C]O[18O]O-   1.049e-07   9.596e-08    -6.979    -7.018    -0.039     (0)  
    H[13C][18O]O2-   1.049e-07   9.596e-08    -6.979    -7.018    -0.039     (0)  
+   H[13C]O[18O]O-   1.049e-07   9.596e-08    -6.979    -7.018    -0.039     (0)  
+   H[13C]O2[18O]-   1.049e-07   9.596e-08    -6.979    -7.018    -0.039     (0)  
    Ca[13C]O3       6.094e-08   6.104e-08    -7.215    -7.214     0.001     (0)  
    [13C]O[18O]     4.588e-08   4.596e-08    -7.338    -7.338     0.001     (0)  
    [13C]O3-2       3.126e-08   2.190e-08    -7.505    -7.660    -0.155     (0)  
+   CaH[13C][18O]O2+   2.215e-09   2.032e-09    -8.655    -8.692    -0.037     (0)  
    CaH[13C]O2[18O]+   2.215e-09   2.032e-09    -8.655    -8.692    -0.037     (0)  
    CaH[13C]O[18O]O+   2.215e-09   2.032e-09    -8.655    -8.692    -0.037     (0)  
-   CaH[13C][18O]O2+   2.215e-09   2.032e-09    -8.655    -8.692    -0.037     (0)  
    Ca[13C]O2[18O]   3.648e-10   3.654e-10    -9.438    -9.437     0.001     (0)  
-   H[13C]O[18O]2-   2.093e-10   1.915e-10    -9.679    -9.718    -0.039     (0)  
-   H[13C][18O]2O-   2.093e-10   1.915e-10    -9.679    -9.718    -0.039     (0)  
    H[13C][18O]O[18O]-   2.093e-10   1.915e-10    -9.679    -9.718    -0.039     (0)  
+   H[13C][18O]2O-   2.093e-10   1.915e-10    -9.679    -9.718    -0.039     (0)  
+   H[13C]O[18O]2-   2.093e-10   1.915e-10    -9.679    -9.718    -0.039     (0)  
    [13C]O2[18O]-2   1.871e-10   1.311e-10    -9.728    -9.882    -0.155     (0)  
-[14C](-4)     2.463e-34
-   [14C]H4         2.463e-34   2.467e-34   -33.609   -33.608     0.001     (0)  
+[14C](-4)     2.572e-38
+   [14C]H4         2.572e-38   2.577e-38   -37.590   -37.589     0.001     (0)  
 [14C](4)      1.282e-16
    H[14C]O3-       1.036e-16   9.475e-17   -15.985   -16.023    -0.039     (0)  
    [14C]O2         2.155e-17   2.159e-17   -16.667   -16.666     0.001     (0)  
    CaH[14C]O3+     2.187e-18   2.006e-18   -17.660   -17.698    -0.037     (0)  
-   H[14C]O2[18O]-   2.066e-19   1.891e-19   -18.685   -18.723    -0.039     (0)  
-   H[14C]O[18O]O-   2.066e-19   1.891e-19   -18.685   -18.723    -0.039     (0)  
    H[14C][18O]O2-   2.066e-19   1.891e-19   -18.685   -18.723    -0.039     (0)  
+   H[14C]O[18O]O-   2.066e-19   1.891e-19   -18.685   -18.723    -0.039     (0)  
+   H[14C]O2[18O]-   2.066e-19   1.891e-19   -18.685   -18.723    -0.039     (0)  
    Ca[14C]O3       1.199e-19   1.201e-19   -18.921   -18.920     0.001     (0)  
    [14C]O[18O]     8.962e-20   8.976e-20   -19.048   -19.047     0.001     (0)  
    [14C]O3-2       6.150e-20   4.309e-20   -19.211   -19.366    -0.155     (0)  
    CaH[14C]O2[18O]+   4.364e-21   4.003e-21   -20.360   -20.398    -0.037     (0)  
-   CaH[14C]O[18O]O+   4.364e-21   4.003e-21   -20.360   -20.398    -0.037     (0)  
    CaH[14C][18O]O2+   4.364e-21   4.003e-21   -20.360   -20.398    -0.037     (0)  
+   CaH[14C]O[18O]O+   4.364e-21   4.003e-21   -20.360   -20.398    -0.037     (0)  
    Ca[14C]O2[18O]   7.176e-22   7.188e-22   -21.144   -21.143     0.001     (0)  
    H[14C]O[18O]2-   4.123e-22   3.772e-22   -21.385   -21.423    -0.039     (0)  
    H[14C][18O]2O-   4.123e-22   3.772e-22   -21.385   -21.423    -0.039     (0)  
@@ -13212,29 +13224,29 @@ O(0)          0.000e+00
 [18O](-2)     1.109e-01
    H2[18O]         1.108e-01   1.991e-03    -0.955    -2.701    -1.746     (0)  
    HCO2[18O]-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
    HC[18O]O2-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
+   HCO[18O]O-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
 [18O](0)      0.000e+00
-   O[18O]          0.000e+00   0.000e+00   -67.814   -67.814     0.001     (0)  
-   [18O]2          0.000e+00   0.000e+00   -70.815   -70.815     0.001     (0)  
+   O[18O]          0.000e+00   0.000e+00   -65.824   -65.823     0.001     (0)  
+   [18O]2          0.000e+00   0.000e+00   -68.825   -68.824     0.001     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
   [13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
-  [13C]H4(g)      -19.04    -21.90   -2.86  [13C]H4
+  [13C]H4(g)      -23.02    -25.88   -2.86  [13C]H4
   [13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
   [13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
   [14C][18O]2(g)  -20.56    -22.07   -1.50  [14C][18O]2
-  [14C]H4(g)      -30.75    -33.61   -2.86  [14C]H4
+  [14C]H4(g)      -34.73    -37.59   -2.86  [14C]H4
   [14C]O2(g)      -15.20    -16.67   -1.47  [14C]O2
   [14C]O[18O](g)  -17.58    -19.37   -1.79  [14C]O[18O]
-  [18O]2(g)       -68.52    -70.81   -2.29  [18O]2
+  [18O]2(g)       -66.53    -68.82   -2.29  [18O]2
   C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
   Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
   Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
@@ -13248,14 +13260,14 @@ O(0)          0.000e+00
   CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
   CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
   Calcite          -0.01     -8.49   -8.48  CaCO3
-  CH4(g)          -17.08    -19.94   -2.86  CH4
+  CH4(g)          -21.06    -23.92   -2.86  CH4
   CO2(g)           -1.53     -3.00   -1.47  CO2
   CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-  H2(g)           -10.33    -13.48   -3.15  H2
+  H2(g)           -11.33    -14.48   -3.15  H2
   H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
   H2O(g)           -1.51     -0.00    1.51  H2O
-  O2(g)           -62.52    -65.41   -2.89  O2
-  O[18O](g)       -65.22    -68.11   -2.89  O[18O]
+  O2(g)           -60.53    -63.42   -2.89  O2
+  O[18O](g)       -63.23    -66.12   -2.89  O[18O]
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -13279,6 +13291,12 @@ Beginning of batch-reaction calculations.
 
 Reaction step 1.
 
+WARNING: Maximum iterations exceeded, 100
+
+WARNING: Numerical method failed with this set of convergence parameters.
+
+WARNING: Trying reduced tolerance 1e-16 ...
+
 Using solution 1.	Solution after simulation 54.
 Using solid solution assemblage 1.	With [14C]
 Using reaction 1.	
@@ -13364,14 +13382,14 @@ Calcite                                     5.00e-04
 Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
 Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
 Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1   -3.2196e-12             0
+Alpha 18O HCO3-/H2O(l)                            1   -3.6637e-12             0
 Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
 Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1   -1.7167e-09             0
+Alpha 18O CO3-2/H2O(l)                            1     -1.57e-09             0
 Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
 Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
-Alpha 13C CH4(aq)/CO2(aq)                         1    8.8818e-12             0
-Alpha 14C CH4(aq)/CO2(aq)                         1   -1.2212e-12             0
+Alpha 13C CH4(aq)/CO2(aq)                         1   -6.2172e-12             0
+Alpha 14C CH4(aq)/CO2(aq)                         1   -2.2204e-12             0
 Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
 Alpha 13C Calcite/CO2(aq)                    1.0107        10.641        10.641
 Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
@@ -13389,16 +13407,16 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.989      Charge balance
-                                       pe  =  -1.862      Adjusted to redox equilibrium
+                                       pe  =  -1.682      Adjusted to redox equilibrium
                         Activity of water  =   0.998
                  Ionic strength (mol/kgw)  =   7.138e-03
                        Mass of water (kg)  =   9.971e-01
                  Total alkalinity (eq/kg)  =   4.902e-03
                        Total CO2 (mol/kg)  =   5.840e-03
                          Temperature (°C)  =  25.00
-                  Electrical balance (eq)  =   3.317e-13
+                  Electrical balance (eq)  =   5.720e-13
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
-                               Iterations  =  98
+                               Iterations  =  57 (158 overall)
                                   Total H  = 1.110126e+02
                                   Total O  = 5.540996e+01
 
@@ -13410,14 +13428,14 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
    H3O+            1.111e-07   1.027e-07    -6.954    -6.989    -0.034      0.00
    OH-             1.063e-07   9.713e-08    -6.973    -7.013    -0.039     (0)  
    H2O             5.556e+01   9.980e-01     1.745    -0.001     0.000     18.07
-C(-4)         2.418e-20
-   CH4             2.418e-20   2.422e-20   -19.617   -19.616     0.001     (0)  
+C(-4)         8.730e-22
+   CH4             8.730e-22   8.745e-22   -21.059   -21.058     0.001     (0)  
 C(4)          5.840e-03
    HCO3-           4.703e-03   4.303e-03    -2.328    -2.366    -0.039     (0)  
    CO2             9.958e-04   9.974e-04    -3.002    -3.001     0.001     (0)  
    CaHCO3+         9.932e-05   9.111e-05    -4.003    -4.040    -0.037     (0)  
-   HCO2[18O]-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
    HCO[18O]O-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
+   HCO2[18O]-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
    HC[18O]O2-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
    CaCO3           5.460e-06   5.469e-06    -5.263    -5.262     0.001     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
@@ -13426,9 +13444,9 @@ C(4)          5.840e-03
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
+   HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HCO[18O]2-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HC[18O]2O-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
-   HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    CO2[18O]-2      1.677e-08   1.175e-08    -7.776    -7.930    -0.155     (0)  
 Ca            2.451e-03
    Ca+2            2.345e-03   1.659e-03    -2.630    -2.780    -0.150     (0)  
@@ -13436,23 +13454,23 @@ Ca            2.451e-03
    CaCO3           5.460e-06   5.469e-06    -5.263    -5.262     0.001     (0)  
    CaH[13C]O3+     1.110e-06   1.018e-06    -5.955    -5.992    -0.037     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    Ca[13C]O3       6.095e-08   6.105e-08    -7.215    -7.214     0.001     (0)  
    CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-H(0)          7.918e-14
-   H2              3.959e-14   3.966e-14   -13.402   -13.402     0.001     (0)  
+H(0)          3.452e-14
+   H2              1.726e-14   1.729e-14   -13.763   -13.762     0.001     (0)  
 O(0)          0.000e+00
-   O2              0.000e+00   0.000e+00   -65.579   -65.578     0.001     (0)  
-   O[18O]          0.000e+00   0.000e+00   -67.978   -67.977     0.001     (0)  
-[13C](-4)     2.679e-22
-   [13C]H4         2.679e-22   2.684e-22   -21.572   -21.571     0.001     (0)  
+   O2              0.000e+00   0.000e+00   -64.858   -64.857     0.001     (0)  
+   O[18O]          0.000e+00   0.000e+00   -67.257   -67.256     0.001     (0)  
+[13C](-4)     9.674e-24
+   [13C]H4         9.674e-24   9.690e-24   -23.014   -23.014     0.001     (0)  
 [13C](4)      6.518e-05
    H[13C]O3-       5.257e-05   4.810e-05    -4.279    -4.318    -0.039     (0)  
    [13C]O2         1.103e-05   1.105e-05    -4.957    -4.957     0.001     (0)  
    CaH[13C]O3+     1.110e-06   1.018e-06    -5.955    -5.992    -0.037     (0)  
-   H[13C]O2[18O]-   1.049e-07   9.596e-08    -6.979    -7.018    -0.039     (0)  
    H[13C]O[18O]O-   1.049e-07   9.596e-08    -6.979    -7.018    -0.039     (0)  
+   H[13C]O2[18O]-   1.049e-07   9.596e-08    -6.979    -7.018    -0.039     (0)  
    H[13C][18O]O2-   1.049e-07   9.596e-08    -6.979    -7.018    -0.039     (0)  
    Ca[13C]O3       6.095e-08   6.105e-08    -7.215    -7.214     0.001     (0)  
    [13C]O[18O]     4.588e-08   4.596e-08    -7.338    -7.338     0.001     (0)  
@@ -13461,56 +13479,56 @@ O(0)          0.000e+00
    CaH[13C]O[18O]O+   2.215e-09   2.032e-09    -8.655    -8.692    -0.037     (0)  
    CaH[13C][18O]O2+   2.215e-09   2.032e-09    -8.655    -8.692    -0.037     (0)  
    Ca[13C]O2[18O]   3.648e-10   3.654e-10    -9.438    -9.437     0.001     (0)  
-   H[13C]O[18O]2-   2.093e-10   1.915e-10    -9.679    -9.718    -0.039     (0)  
-   H[13C][18O]2O-   2.093e-10   1.915e-10    -9.679    -9.718    -0.039     (0)  
    H[13C][18O]O[18O]-   2.093e-10   1.915e-10    -9.679    -9.718    -0.039     (0)  
+   H[13C][18O]2O-   2.093e-10   1.915e-10    -9.679    -9.718    -0.039     (0)  
+   H[13C]O[18O]2-   2.093e-10   1.915e-10    -9.679    -9.718    -0.039     (0)  
    [13C]O2[18O]-2   1.871e-10   1.311e-10    -9.728    -9.882    -0.155     (0)  
-[14C](-4)     4.821e-34
-   [14C]H4         4.821e-34   4.829e-34   -33.317   -33.316     0.001     (0)  
+[14C](-4)     1.741e-35
+   [14C]H4         1.741e-35   1.743e-35   -34.759   -34.759     0.001     (0)  
 [14C](4)      1.181e-16
    H[14C]O3-       9.541e-17   8.729e-17   -16.020   -16.059    -0.039     (0)  
    [14C]O2         1.985e-17   1.989e-17   -16.702   -16.701     0.001     (0)  
    CaH[14C]O3+     2.015e-18   1.848e-18   -17.696   -17.733    -0.037     (0)  
-   H[14C]O2[18O]-   1.904e-19   1.742e-19   -18.720   -18.759    -0.039     (0)  
-   H[14C]O[18O]O-   1.904e-19   1.742e-19   -18.720   -18.759    -0.039     (0)  
    H[14C][18O]O2-   1.904e-19   1.742e-19   -18.720   -18.759    -0.039     (0)  
+   H[14C]O[18O]O-   1.904e-19   1.742e-19   -18.720   -18.759    -0.039     (0)  
+   H[14C]O2[18O]-   1.904e-19   1.742e-19   -18.720   -18.759    -0.039     (0)  
    Ca[14C]O3       1.105e-19   1.106e-19   -18.957   -18.956     0.001     (0)  
    [14C]O[18O]     8.256e-20   8.269e-20   -19.083   -19.083     0.001     (0)  
    [14C]O3-2       5.666e-20   3.969e-20   -19.247   -19.401    -0.155     (0)  
    CaH[14C]O2[18O]+   4.020e-21   3.688e-21   -20.396   -20.433    -0.037     (0)  
-   CaH[14C]O[18O]O+   4.020e-21   3.688e-21   -20.396   -20.433    -0.037     (0)  
    CaH[14C][18O]O2+   4.020e-21   3.688e-21   -20.396   -20.433    -0.037     (0)  
+   CaH[14C]O[18O]O+   4.020e-21   3.688e-21   -20.396   -20.433    -0.037     (0)  
    Ca[14C]O2[18O]   6.611e-22   6.622e-22   -21.180   -21.179     0.001     (0)  
-   H[14C]O[18O]2-   3.798e-22   3.475e-22   -21.420   -21.459    -0.039     (0)  
    H[14C][18O]2O-   3.798e-22   3.475e-22   -21.420   -21.459    -0.039     (0)  
    H[14C][18O]O[18O]-   3.798e-22   3.475e-22   -21.420   -21.459    -0.039     (0)  
+   H[14C]O[18O]2-   3.798e-22   3.475e-22   -21.420   -21.459    -0.039     (0)  
    [14C]O2[18O]-2   3.391e-22   2.376e-22   -21.470   -21.624    -0.155     (0)  
 [18O](-2)     1.109e-01
    H2[18O]         1.108e-01   1.991e-03    -0.955    -2.701    -1.746     (0)  
    HCO2[18O]-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
    HC[18O]O2-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
+   HCO[18O]O-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
 [18O](0)      0.000e+00
-   O[18O]          0.000e+00   0.000e+00   -67.978   -67.977     0.001     (0)  
-   [18O]2          0.000e+00   0.000e+00   -70.979   -70.978     0.001     (0)  
+   O[18O]          0.000e+00   0.000e+00   -67.257   -67.256     0.001     (0)  
+   [18O]2          0.000e+00   0.000e+00   -70.258   -70.257     0.001     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
   [13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
-  [13C]H4(g)      -18.71    -21.57   -2.86  [13C]H4
+  [13C]H4(g)      -20.15    -23.01   -2.86  [13C]H4
   [13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
   [13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
   [14C][18O]2(g)  -20.60    -22.10   -1.50  [14C][18O]2
-  [14C]H4(g)      -30.46    -33.32   -2.86  [14C]H4
+  [14C]H4(g)      -31.90    -34.76   -2.86  [14C]H4
   [14C]O2(g)      -15.23    -16.70   -1.47  [14C]O2
   [14C]O[18O](g)  -17.61    -19.40   -1.79  [14C]O[18O]
-  [18O]2(g)       -68.69    -70.98   -2.29  [18O]2
+  [18O]2(g)       -67.97    -70.26   -2.29  [18O]2
   C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
   Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
   Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
@@ -13524,14 +13542,14 @@ O(0)          0.000e+00
   CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
   CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
   Calcite          -0.01     -8.49   -8.48  CaCO3
-  CH4(g)          -16.76    -19.62   -2.86  CH4
+  CH4(g)          -18.20    -21.06   -2.86  CH4
   CO2(g)           -1.53     -3.00   -1.47  CO2
   CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-  H2(g)           -10.25    -13.40   -3.15  H2
+  H2(g)           -10.61    -13.76   -3.15  H2
   H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
   H2O(g)           -1.51     -0.00    1.51  H2O
-  O2(g)           -62.69    -65.58   -2.89  O2
-  O[18O](g)       -65.39    -68.28   -2.89  O[18O]
+  O2(g)           -61.96    -64.86   -2.89  O2
+  O[18O](g)       -64.66    -67.56   -2.89  O[18O]
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -13555,6 +13573,12 @@ Beginning of batch-reaction calculations.
 
 Reaction step 1.
 
+WARNING: Maximum iterations exceeded, 100
+
+WARNING: Numerical method failed with this set of convergence parameters.
+
+WARNING: Trying reduced tolerance 1e-16 ...
+
 Using solution 1.	Solution after simulation 55.
 Using solid solution assemblage 1.	With [14C]
 Using reaction 1.	
@@ -13640,14 +13664,14 @@ Calcite                                     5.00e-04
 Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
 Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
 Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1   -2.2204e-13             0
+Alpha 18O HCO3-/H2O(l)                            1   -3.2196e-12             0
 Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
 Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1   -1.6732e-09             0
+Alpha 18O CO3-2/H2O(l)                            1   -1.6622e-09             0
 Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
 Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
-Alpha 13C CH4(aq)/CO2(aq)                         1   -7.7716e-13             0
-Alpha 14C CH4(aq)/CO2(aq)                         1    -9.992e-13             0
+Alpha 13C CH4(aq)/CO2(aq)                         1   -1.1102e-13             0
+Alpha 14C CH4(aq)/CO2(aq)                         1    2.2204e-13             0
 Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
 Alpha 13C Calcite/CO2(aq)                    1.0107        10.641        10.641
 Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
@@ -13665,16 +13689,16 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.989      Charge balance
-                                       pe  =  -1.893      Adjusted to redox equilibrium
+                                       pe  =  -1.671      Adjusted to redox equilibrium
                         Activity of water  =   0.998
                  Ionic strength (mol/kgw)  =   7.138e-03
                        Mass of water (kg)  =   9.971e-01
                  Total alkalinity (eq/kg)  =   4.902e-03
                        Total CO2 (mol/kg)  =   5.840e-03
                          Temperature (°C)  =  25.00
-                  Electrical balance (eq)  =   3.317e-13
+                  Electrical balance (eq)  =   5.720e-13
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
-                               Iterations  =  96
+                               Iterations  =  90 (191 overall)
                                   Total H  = 1.110126e+02
                                   Total O  = 5.540996e+01
 
@@ -13686,25 +13710,25 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
    H3O+            1.111e-07   1.027e-07    -6.954    -6.989    -0.034      0.00
    OH-             1.063e-07   9.713e-08    -6.973    -7.013    -0.039     (0)  
    H2O             5.556e+01   9.980e-01     1.745    -0.001     0.000     18.07
-C(-4)         4.323e-20
-   CH4             4.323e-20   4.330e-20   -19.364   -19.363     0.001     (0)  
+C(-4)         7.222e-22
+   CH4             7.222e-22   7.234e-22   -21.141   -21.141     0.001     (0)  
 C(4)          5.840e-03
    HCO3-           4.703e-03   4.303e-03    -2.328    -2.366    -0.039     (0)  
    CO2             9.958e-04   9.974e-04    -3.002    -3.001     0.001     (0)  
    CaHCO3+         9.932e-05   9.111e-05    -4.003    -4.040    -0.037     (0)  
    HCO2[18O]-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
    HC[18O]O2-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
+   HCO[18O]O-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
    CaCO3           5.460e-06   5.469e-06    -5.263    -5.262     0.001     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CO3-2           2.801e-06   1.962e-06    -5.553    -5.707    -0.155     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
+   HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HCO[18O]2-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HC[18O]2O-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
-   HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    CO2[18O]-2      1.677e-08   1.175e-08    -7.776    -7.930    -0.155     (0)  
 Ca            2.451e-03
    Ca+2            2.345e-03   1.659e-03    -2.630    -2.780    -0.150     (0)  
@@ -13712,81 +13736,81 @@ Ca            2.451e-03
    CaCO3           5.460e-06   5.469e-06    -5.263    -5.262     0.001     (0)  
    CaH[13C]O3+     1.110e-06   1.018e-06    -5.955    -5.992    -0.037     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    Ca[13C]O3       6.095e-08   6.105e-08    -7.215    -7.214     0.001     (0)  
    CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-H(0)          9.156e-14
-   H2              4.578e-14   4.586e-14   -13.339   -13.339     0.001     (0)  
+H(0)          3.292e-14
+   H2              1.646e-14   1.649e-14   -13.784   -13.783     0.001     (0)  
 O(0)          0.000e+00
-   O2              0.000e+00   0.000e+00   -65.705   -65.705     0.001     (0)  
-   O[18O]          0.000e+00   0.000e+00   -68.104   -68.104     0.001     (0)  
-[13C](-4)     4.791e-22
-   [13C]H4         4.791e-22   4.799e-22   -21.320   -21.319     0.001     (0)  
+   O2              0.000e+00   0.000e+00   -64.817   -64.816     0.001     (0)  
+   O[18O]          0.000e+00   0.000e+00   -67.216   -67.215     0.001     (0)  
+[13C](-4)     8.003e-24
+   [13C]H4         8.003e-24   8.016e-24   -23.097   -23.096     0.001     (0)  
 [13C](4)      6.518e-05
    H[13C]O3-       5.257e-05   4.810e-05    -4.279    -4.318    -0.039     (0)  
    [13C]O2         1.103e-05   1.105e-05    -4.957    -4.957     0.001     (0)  
    CaH[13C]O3+     1.110e-06   1.018e-06    -5.955    -5.992    -0.037     (0)  
    H[13C]O2[18O]-   1.049e-07   9.596e-08    -6.979    -7.018    -0.039     (0)  
-   H[13C]O[18O]O-   1.049e-07   9.596e-08    -6.979    -7.018    -0.039     (0)  
    H[13C][18O]O2-   1.049e-07   9.596e-08    -6.979    -7.018    -0.039     (0)  
+   H[13C]O[18O]O-   1.049e-07   9.596e-08    -6.979    -7.018    -0.039     (0)  
    Ca[13C]O3       6.095e-08   6.105e-08    -7.215    -7.214     0.001     (0)  
    [13C]O[18O]     4.588e-08   4.596e-08    -7.338    -7.338     0.001     (0)  
    [13C]O3-2       3.126e-08   2.190e-08    -7.505    -7.660    -0.155     (0)  
-   CaH[13C]O2[18O]+   2.215e-09   2.032e-09    -8.655    -8.692    -0.037     (0)  
    CaH[13C]O[18O]O+   2.215e-09   2.032e-09    -8.655    -8.692    -0.037     (0)  
    CaH[13C][18O]O2+   2.215e-09   2.032e-09    -8.655    -8.692    -0.037     (0)  
+   CaH[13C]O2[18O]+   2.215e-09   2.032e-09    -8.655    -8.692    -0.037     (0)  
    Ca[13C]O2[18O]   3.648e-10   3.654e-10    -9.438    -9.437     0.001     (0)  
-   H[13C]O[18O]2-   2.093e-10   1.915e-10    -9.679    -9.718    -0.039     (0)  
-   H[13C][18O]2O-   2.093e-10   1.915e-10    -9.679    -9.718    -0.039     (0)  
    H[13C][18O]O[18O]-   2.093e-10   1.915e-10    -9.679    -9.718    -0.039     (0)  
+   H[13C][18O]2O-   2.093e-10   1.915e-10    -9.679    -9.718    -0.039     (0)  
+   H[13C]O[18O]2-   2.093e-10   1.915e-10    -9.679    -9.718    -0.039     (0)  
    [13C]O2[18O]-2   1.871e-10   1.311e-10    -9.728    -9.882    -0.155     (0)  
-[14C](-4)     7.941e-34
-   [14C]H4         7.941e-34   7.954e-34   -33.100   -33.099     0.001     (0)  
+[14C](-4)     1.326e-35
+   [14C]H4         1.326e-35   1.329e-35   -34.877   -34.877     0.001     (0)  
 [14C](4)      1.088e-16
    H[14C]O3-       8.790e-17   8.041e-17   -16.056   -16.095    -0.039     (0)  
    [14C]O2         1.829e-17   1.832e-17   -16.738   -16.737     0.001     (0)  
    CaH[14C]O3+     1.856e-18   1.703e-18   -17.731   -17.769    -0.037     (0)  
-   H[14C]O2[18O]-   1.754e-19   1.604e-19   -18.756   -18.795    -0.039     (0)  
-   H[14C]O[18O]O-   1.754e-19   1.604e-19   -18.756   -18.795    -0.039     (0)  
    H[14C][18O]O2-   1.754e-19   1.604e-19   -18.756   -18.795    -0.039     (0)  
+   H[14C]O[18O]O-   1.754e-19   1.604e-19   -18.756   -18.795    -0.039     (0)  
+   H[14C]O2[18O]-   1.754e-19   1.604e-19   -18.756   -18.795    -0.039     (0)  
    Ca[14C]O3       1.018e-19   1.019e-19   -18.992   -18.992     0.001     (0)  
    [14C]O[18O]     7.605e-20   7.618e-20   -19.119   -19.118     0.001     (0)  
    [14C]O3-2       5.220e-20   3.657e-20   -19.282   -19.437    -0.155     (0)  
    CaH[14C]O2[18O]+   3.703e-21   3.397e-21   -20.431   -20.469    -0.037     (0)  
-   CaH[14C]O[18O]O+   3.703e-21   3.397e-21   -20.431   -20.469    -0.037     (0)  
    CaH[14C][18O]O2+   3.703e-21   3.397e-21   -20.431   -20.469    -0.037     (0)  
+   CaH[14C]O[18O]O+   3.703e-21   3.397e-21   -20.431   -20.469    -0.037     (0)  
    Ca[14C]O2[18O]   6.090e-22   6.100e-22   -21.215   -21.215     0.001     (0)  
+   H[14C][18O]O[18O]-   3.499e-22   3.201e-22   -21.456   -21.495    -0.039     (0)  
    H[14C]O[18O]2-   3.499e-22   3.201e-22   -21.456   -21.495    -0.039     (0)  
    H[14C][18O]2O-   3.499e-22   3.201e-22   -21.456   -21.495    -0.039     (0)  
-   H[14C][18O]O[18O]-   3.499e-22   3.201e-22   -21.456   -21.495    -0.039     (0)  
    [14C]O2[18O]-2   3.124e-22   2.189e-22   -21.505   -21.660    -0.155     (0)  
 [18O](-2)     1.109e-01
    H2[18O]         1.108e-01   1.991e-03    -0.955    -2.701    -1.746     (0)  
    HCO2[18O]-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
    HC[18O]O2-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
+   HCO[18O]O-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
 [18O](0)      0.000e+00
-   O[18O]          0.000e+00   0.000e+00   -68.104   -68.104     0.001     (0)  
-   [18O]2          0.000e+00   0.000e+00   -71.105   -71.105     0.001     (0)  
+   O[18O]          0.000e+00   0.000e+00   -67.216   -67.215     0.001     (0)  
+   [18O]2          0.000e+00   0.000e+00   -70.217   -70.216     0.001     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
   [13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
-  [13C]H4(g)      -18.46    -21.32   -2.86  [13C]H4
+  [13C]H4(g)      -20.24    -23.10   -2.86  [13C]H4
   [13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
   [13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
   [14C][18O]2(g)  -20.63    -22.14   -1.50  [14C][18O]2
-  [14C]H4(g)      -30.24    -33.10   -2.86  [14C]H4
+  [14C]H4(g)      -32.02    -34.88   -2.86  [14C]H4
   [14C]O2(g)      -15.27    -16.74   -1.47  [14C]O2
   [14C]O[18O](g)  -17.65    -19.44   -1.79  [14C]O[18O]
-  [18O]2(g)       -68.81    -71.10   -2.29  [18O]2
+  [18O]2(g)       -67.93    -70.22   -2.29  [18O]2
   C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
   Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
   Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
@@ -13800,14 +13824,14 @@ O(0)          0.000e+00
   CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
   CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
   Calcite          -0.01     -8.49   -8.48  CaCO3
-  CH4(g)          -16.50    -19.36   -2.86  CH4
+  CH4(g)          -18.28    -21.14   -2.86  CH4
   CO2(g)           -1.53     -3.00   -1.47  CO2
   CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-  H2(g)           -10.19    -13.34   -3.15  H2
+  H2(g)           -10.63    -13.78   -3.15  H2
   H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
   H2O(g)           -1.51     -0.00    1.51  H2O
-  O2(g)           -62.81    -65.70   -2.89  O2
-  O[18O](g)       -65.51    -68.40   -2.89  O[18O]
+  O2(g)           -61.92    -64.82   -2.89  O2
+  O[18O](g)       -64.62    -67.52   -2.89  O[18O]
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -13831,6 +13855,12 @@ Beginning of batch-reaction calculations.
 
 Reaction step 1.
 
+WARNING: Maximum iterations exceeded, 100
+
+WARNING: Numerical method failed with this set of convergence parameters.
+
+WARNING: Trying reduced tolerance 1e-16 ...
+
 Using solution 1.	Solution after simulation 56.
 Using solid solution assemblage 1.	With [14C]
 Using reaction 1.	
@@ -13916,14 +13946,14 @@ Calcite                                     5.00e-04
 Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
 Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
 Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1   -1.5543e-12             0
+Alpha 18O HCO3-/H2O(l)                            1   -1.7764e-12             0
 Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
 Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1   -1.6446e-09             0
+Alpha 18O CO3-2/H2O(l)                            1   -1.7669e-09             0
 Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
 Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
-Alpha 13C CH4(aq)/CO2(aq)                         1    -1.632e-11             0
-Alpha 14C CH4(aq)/CO2(aq)                         1   -1.6431e-11             0
+Alpha 13C CH4(aq)/CO2(aq)                         1    7.3275e-12             0
+Alpha 14C CH4(aq)/CO2(aq)                         1   -7.7716e-13             0
 Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
 Alpha 13C Calcite/CO2(aq)                    1.0107        10.641        10.641
 Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
@@ -13941,16 +13971,16 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.989      Charge balance
-                                       pe  =  -1.993      Adjusted to redox equilibrium
+                                       pe  =  -1.881      Adjusted to redox equilibrium
                         Activity of water  =   0.998
                  Ionic strength (mol/kgw)  =   7.138e-03
                        Mass of water (kg)  =   9.971e-01
                  Total alkalinity (eq/kg)  =   4.902e-03
                        Total CO2 (mol/kg)  =   5.840e-03
                          Temperature (°C)  =  25.00
-                  Electrical balance (eq)  =   3.317e-13
+                  Electrical balance (eq)  =   5.720e-13
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
-                               Iterations  =  79
+                               Iterations  =  75 (176 overall)
                                   Total H  = 1.110126e+02
                                   Total O  = 5.540996e+01
 
@@ -13962,15 +13992,15 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
    H3O+            1.111e-07   1.027e-07    -6.954    -6.989    -0.034      0.00
    OH-             1.063e-07   9.713e-08    -6.973    -7.013    -0.039     (0)  
    H2O             5.556e+01   9.980e-01     1.745    -0.001     0.000     18.07
-C(-4)         2.725e-19
-   CH4             2.725e-19   2.730e-19   -18.565   -18.564     0.001     (0)  
+C(-4)         3.469e-20
+   CH4             3.469e-20   3.475e-20   -19.460   -19.459     0.001     (0)  
 C(4)          5.840e-03
    HCO3-           4.703e-03   4.303e-03    -2.328    -2.366    -0.039     (0)  
    CO2             9.958e-04   9.974e-04    -3.002    -3.001     0.001     (0)  
    CaHCO3+         9.932e-05   9.111e-05    -4.003    -4.040    -0.037     (0)  
-   HCO2[18O]-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
    HC[18O]O2-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
+   HCO[18O]O-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
+   HCO2[18O]-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
    CaCO3           5.460e-06   5.469e-06    -5.263    -5.262     0.001     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CO3-2           2.801e-06   1.962e-06    -5.553    -5.707    -0.155     (0)  
@@ -13978,9 +14008,9 @@ C(4)          5.840e-03
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
+   HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HCO[18O]2-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HC[18O]2O-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
-   HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    CO2[18O]-2      1.677e-08   1.175e-08    -7.776    -7.930    -0.155     (0)  
 Ca            2.451e-03
    Ca+2            2.345e-03   1.659e-03    -2.630    -2.780    -0.150     (0)  
@@ -13988,50 +14018,50 @@ Ca            2.451e-03
    CaCO3           5.460e-06   5.469e-06    -5.263    -5.262     0.001     (0)  
    CaH[13C]O3+     1.110e-06   1.018e-06    -5.955    -5.992    -0.037     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    Ca[13C]O3       6.095e-08   6.105e-08    -7.215    -7.214     0.001     (0)  
    CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-H(0)          1.451e-13
-   H2              7.254e-14   7.266e-14   -13.139   -13.139     0.001     (0)  
+H(0)          8.666e-14
+   H2              4.333e-14   4.340e-14   -13.363   -13.362     0.001     (0)  
 O(0)          0.000e+00
-   O2              0.000e+00   0.000e+00   -66.105   -66.104     0.001     (0)  
-   O[18O]          0.000e+00   0.000e+00   -68.504   -68.503     0.001     (0)  
-[13C](-4)     3.020e-21
-   [13C]H4         3.020e-21   3.025e-21   -20.520   -20.519     0.001     (0)  
+   O2              0.000e+00   0.000e+00   -65.657   -65.657     0.001     (0)  
+   O[18O]          0.000e+00   0.000e+00   -68.056   -68.056     0.001     (0)  
+[13C](-4)     3.844e-22
+   [13C]H4         3.844e-22   3.851e-22   -21.415   -21.414     0.001     (0)  
 [13C](4)      6.518e-05
    H[13C]O3-       5.257e-05   4.810e-05    -4.279    -4.318    -0.039     (0)  
    [13C]O2         1.103e-05   1.105e-05    -4.957    -4.957     0.001     (0)  
    CaH[13C]O3+     1.110e-06   1.018e-06    -5.955    -5.992    -0.037     (0)  
-   H[13C]O2[18O]-   1.049e-07   9.597e-08    -6.979    -7.018    -0.039     (0)  
-   H[13C]O[18O]O-   1.049e-07   9.597e-08    -6.979    -7.018    -0.039     (0)  
    H[13C][18O]O2-   1.049e-07   9.597e-08    -6.979    -7.018    -0.039     (0)  
+   H[13C]O[18O]O-   1.049e-07   9.597e-08    -6.979    -7.018    -0.039     (0)  
+   H[13C]O2[18O]-   1.049e-07   9.597e-08    -6.979    -7.018    -0.039     (0)  
    Ca[13C]O3       6.095e-08   6.105e-08    -7.215    -7.214     0.001     (0)  
    [13C]O[18O]     4.589e-08   4.596e-08    -7.338    -7.338     0.001     (0)  
    [13C]O3-2       3.127e-08   2.190e-08    -7.505    -7.659    -0.155     (0)  
+   CaH[13C][18O]O2+   2.215e-09   2.032e-09    -8.655    -8.692    -0.037     (0)  
    CaH[13C]O2[18O]+   2.215e-09   2.032e-09    -8.655    -8.692    -0.037     (0)  
    CaH[13C]O[18O]O+   2.215e-09   2.032e-09    -8.655    -8.692    -0.037     (0)  
-   CaH[13C][18O]O2+   2.215e-09   2.032e-09    -8.655    -8.692    -0.037     (0)  
    Ca[13C]O2[18O]   3.648e-10   3.654e-10    -9.438    -9.437     0.001     (0)  
-   H[13C]O[18O]2-   2.093e-10   1.915e-10    -9.679    -9.718    -0.039     (0)  
-   H[13C][18O]2O-   2.093e-10   1.915e-10    -9.679    -9.718    -0.039     (0)  
    H[13C][18O]O[18O]-   2.093e-10   1.915e-10    -9.679    -9.718    -0.039     (0)  
+   H[13C][18O]2O-   2.093e-10   1.915e-10    -9.679    -9.718    -0.039     (0)  
+   H[13C]O[18O]2-   2.093e-10   1.915e-10    -9.679    -9.718    -0.039     (0)  
    [13C]O2[18O]-2   1.871e-10   1.311e-10    -9.728    -9.882    -0.155     (0)  
-[14C](-4)     4.611e-33
-   [14C]H4         4.611e-33   4.619e-33   -32.336   -32.335     0.001     (0)  
+[14C](-4)     5.870e-34
+   [14C]H4         5.870e-34   5.880e-34   -33.231   -33.231     0.001     (0)  
 [14C](4)      1.002e-16
    H[14C]O3-       8.097e-17   7.408e-17   -16.092   -16.130    -0.039     (0)  
    [14C]O2         1.685e-17   1.688e-17   -16.773   -16.773     0.001     (0)  
    CaH[14C]O3+     1.710e-18   1.569e-18   -17.767   -17.805    -0.037     (0)  
-   H[14C]O2[18O]-   1.616e-19   1.478e-19   -18.792   -18.830    -0.039     (0)  
-   H[14C]O[18O]O-   1.616e-19   1.478e-19   -18.792   -18.830    -0.039     (0)  
    H[14C][18O]O2-   1.616e-19   1.478e-19   -18.792   -18.830    -0.039     (0)  
+   H[14C]O[18O]O-   1.616e-19   1.478e-19   -18.792   -18.830    -0.039     (0)  
+   H[14C]O2[18O]-   1.616e-19   1.478e-19   -18.792   -18.830    -0.039     (0)  
    Ca[14C]O3       9.374e-20   9.389e-20   -19.028   -19.027     0.001     (0)  
    [14C]O[18O]     7.006e-20   7.018e-20   -19.155   -19.154     0.001     (0)  
    [14C]O3-2       4.808e-20   3.369e-20   -19.318   -19.473    -0.155     (0)  
    CaH[14C]O2[18O]+   3.412e-21   3.129e-21   -20.467   -20.505    -0.037     (0)  
-   CaH[14C]O[18O]O+   3.412e-21   3.129e-21   -20.467   -20.505    -0.037     (0)  
    CaH[14C][18O]O2+   3.412e-21   3.129e-21   -20.467   -20.505    -0.037     (0)  
+   CaH[14C]O[18O]O+   3.412e-21   3.129e-21   -20.467   -20.505    -0.037     (0)  
    Ca[14C]O2[18O]   5.611e-22   5.620e-22   -21.251   -21.250     0.001     (0)  
    H[14C]O[18O]2-   3.223e-22   2.949e-22   -21.492   -21.530    -0.039     (0)  
    H[14C][18O]2O-   3.223e-22   2.949e-22   -21.492   -21.530    -0.039     (0)  
@@ -14040,29 +14070,29 @@ O(0)          0.000e+00
 [18O](-2)     1.109e-01
    H2[18O]         1.108e-01   1.991e-03    -0.955    -2.701    -1.746     (0)  
    HCO2[18O]-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
    HC[18O]O2-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
+   HCO[18O]O-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
 [18O](0)      0.000e+00
-   O[18O]          0.000e+00   0.000e+00   -68.504   -68.503     0.001     (0)  
-   [18O]2          0.000e+00   0.000e+00   -71.505   -71.504     0.001     (0)  
+   O[18O]          0.000e+00   0.000e+00   -68.056   -68.056     0.001     (0)  
+   [18O]2          0.000e+00   0.000e+00   -71.058   -71.057     0.001     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
   [13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
-  [13C]H4(g)      -17.66    -20.52   -2.86  [13C]H4
+  [13C]H4(g)      -18.55    -21.41   -2.86  [13C]H4
   [13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
   [13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
   [14C][18O]2(g)  -20.67    -22.17   -1.50  [14C][18O]2
-  [14C]H4(g)      -29.48    -32.34   -2.86  [14C]H4
+  [14C]H4(g)      -30.37    -33.23   -2.86  [14C]H4
   [14C]O2(g)      -15.30    -16.77   -1.47  [14C]O2
   [14C]O[18O](g)  -17.69    -19.47   -1.79  [14C]O[18O]
-  [18O]2(g)       -69.21    -71.50   -2.29  [18O]2
+  [18O]2(g)       -68.77    -71.06   -2.29  [18O]2
   C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
   Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
   Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
@@ -14076,14 +14106,14 @@ O(0)          0.000e+00
   CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
   CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
   Calcite          -0.01     -8.49   -8.48  CaCO3
-  CH4(g)          -15.70    -18.56   -2.86  CH4
+  CH4(g)          -16.60    -19.46   -2.86  CH4
   CO2(g)           -1.53     -3.00   -1.47  CO2
   CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-  H2(g)            -9.99    -13.14   -3.15  H2
+  H2(g)           -10.21    -13.36   -3.15  H2
   H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
   H2O(g)           -1.51     -0.00    1.51  H2O
-  O2(g)           -63.21    -66.10   -2.89  O2
-  O[18O](g)       -65.91    -68.80   -2.89  O[18O]
+  O2(g)           -62.76    -65.66   -2.89  O2
+  O[18O](g)       -65.46    -68.36   -2.89  O[18O]
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -14192,14 +14222,14 @@ Calcite                                     5.00e-04
 Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
 Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
 Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1   -1.9984e-12             0
+Alpha 18O HCO3-/H2O(l)                            1   -2.2204e-13             0
 Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
 Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1   -1.5483e-09             0
+Alpha 18O CO3-2/H2O(l)                            1   -1.5987e-09             0
 Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
 Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
-Alpha 13C CH4(aq)/CO2(aq)                         1    1.7764e-12             0
-Alpha 14C CH4(aq)/CO2(aq)                         1    3.7748e-12             0
+Alpha 13C CH4(aq)/CO2(aq)                         1   -7.3275e-12             0
+Alpha 14C CH4(aq)/CO2(aq)                         1    3.1086e-12             0
 Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
 Alpha 13C Calcite/CO2(aq)                    1.0107        10.641        10.641
 Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
@@ -14217,16 +14247,16 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.989      Charge balance
-                                       pe  =  -2.040      Adjusted to redox equilibrium
+                                       pe  =  -1.862      Adjusted to redox equilibrium
                         Activity of water  =   0.998
                  Ionic strength (mol/kgw)  =   7.138e-03
                        Mass of water (kg)  =   9.971e-01
                  Total alkalinity (eq/kg)  =   4.902e-03
                        Total CO2 (mol/kg)  =   5.840e-03
                          Temperature (°C)  =  25.00
-                  Electrical balance (eq)  =   3.317e-13
+                  Electrical balance (eq)  =   5.720e-13
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
-                               Iterations  =  99
+                               Iterations  =  52
                                   Total H  = 1.110126e+02
                                   Total O  = 5.540996e+01
 
@@ -14238,25 +14268,25 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
    H3O+            1.111e-07   1.027e-07    -6.954    -6.989    -0.034      0.00
    OH-             1.063e-07   9.713e-08    -6.973    -7.013    -0.039     (0)  
    H2O             5.556e+01   9.980e-01     1.745    -0.001     0.000     18.07
-C(-4)         6.455e-19
-   CH4             6.455e-19   6.466e-19   -18.190   -18.189     0.001     (0)  
+C(-4)         2.404e-20
+   CH4             2.404e-20   2.408e-20   -19.619   -19.618     0.001     (0)  
 C(4)          5.840e-03
    HCO3-           4.703e-03   4.303e-03    -2.328    -2.366    -0.039     (0)  
    CO2             9.958e-04   9.974e-04    -3.002    -3.001     0.001     (0)  
    CaHCO3+         9.932e-05   9.111e-05    -4.003    -4.040    -0.037     (0)  
-   HCO2[18O]-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
    HCO[18O]O-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
+   HCO2[18O]-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
    HC[18O]O2-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
    CaCO3           5.460e-06   5.469e-06    -5.263    -5.262     0.001     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CO3-2           2.801e-06   1.962e-06    -5.553    -5.707    -0.155     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
+   HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HCO[18O]2-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HC[18O]2O-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
-   HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    CO2[18O]-2      1.677e-08   1.175e-08    -7.776    -7.930    -0.155     (0)  
 Ca            2.451e-03
    Ca+2            2.345e-03   1.659e-03    -2.630    -2.780    -0.150     (0)  
@@ -14264,23 +14294,23 @@ Ca            2.451e-03
    CaCO3           5.460e-06   5.469e-06    -5.263    -5.262     0.001     (0)  
    CaH[13C]O3+     1.110e-06   1.018e-06    -5.955    -5.992    -0.037     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    Ca[13C]O3       6.095e-08   6.105e-08    -7.215    -7.214     0.001     (0)  
    CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-H(0)          1.800e-13
-   H2              8.999e-14   9.014e-14   -13.046   -13.045     0.001     (0)  
+H(0)          7.907e-14
+   H2              3.953e-14   3.960e-14   -13.403   -13.402     0.001     (0)  
 O(0)          0.000e+00
-   O2              0.000e+00   0.000e+00   -66.292   -66.292     0.001     (0)  
-   O[18O]          0.000e+00   0.000e+00   -68.691   -68.691     0.001     (0)  
-[13C](-4)     7.154e-21
-   [13C]H4         7.154e-21   7.165e-21   -20.145   -20.145     0.001     (0)  
+   O2              0.000e+00   0.000e+00   -65.578   -65.577     0.001     (0)  
+   O[18O]          0.000e+00   0.000e+00   -67.977   -67.976     0.001     (0)  
+[13C](-4)     2.664e-22
+   [13C]H4         2.664e-22   2.668e-22   -21.575   -21.574     0.001     (0)  
 [13C](4)      6.518e-05
    H[13C]O3-       5.258e-05   4.810e-05    -4.279    -4.318    -0.039     (0)  
    [13C]O2         1.103e-05   1.105e-05    -4.957    -4.957     0.001     (0)  
    CaH[13C]O3+     1.110e-06   1.018e-06    -5.955    -5.992    -0.037     (0)  
-   H[13C]O2[18O]-   1.049e-07   9.597e-08    -6.979    -7.018    -0.039     (0)  
    H[13C]O[18O]O-   1.049e-07   9.597e-08    -6.979    -7.018    -0.039     (0)  
+   H[13C]O2[18O]-   1.049e-07   9.597e-08    -6.979    -7.018    -0.039     (0)  
    H[13C][18O]O2-   1.049e-07   9.597e-08    -6.979    -7.018    -0.039     (0)  
    Ca[13C]O3       6.095e-08   6.105e-08    -7.215    -7.214     0.001     (0)  
    [13C]O[18O]     4.589e-08   4.596e-08    -7.338    -7.338     0.001     (0)  
@@ -14289,56 +14319,56 @@ O(0)          0.000e+00
    CaH[13C]O[18O]O+   2.215e-09   2.032e-09    -8.655    -8.692    -0.037     (0)  
    CaH[13C][18O]O2+   2.215e-09   2.032e-09    -8.655    -8.692    -0.037     (0)  
    Ca[13C]O2[18O]   3.648e-10   3.654e-10    -9.438    -9.437     0.001     (0)  
-   H[13C]O[18O]2-   2.093e-10   1.915e-10    -9.679    -9.718    -0.039     (0)  
-   H[13C][18O]2O-   2.093e-10   1.915e-10    -9.679    -9.718    -0.039     (0)  
    H[13C][18O]O[18O]-   2.093e-10   1.915e-10    -9.679    -9.718    -0.039     (0)  
+   H[13C][18O]2O-   2.093e-10   1.915e-10    -9.679    -9.718    -0.039     (0)  
+   H[13C]O[18O]2-   2.093e-10   1.915e-10    -9.679    -9.718    -0.039     (0)  
    [13C]O2[18O]-2   1.871e-10   1.311e-10    -9.728    -9.882    -0.155     (0)  
-[14C](-4)     1.006e-32
-   [14C]H4         1.006e-32   1.008e-32   -31.997   -31.997     0.001     (0)  
+[14C](-4)     3.747e-34
+   [14C]H4         3.747e-34   3.753e-34   -33.426   -33.426     0.001     (0)  
 [14C](4)      9.234e-17
    H[14C]O3-       7.459e-17   6.824e-17   -16.127   -16.166    -0.039     (0)  
    [14C]O2         1.552e-17   1.555e-17   -16.809   -16.808     0.001     (0)  
    CaH[14C]O3+     1.575e-18   1.445e-18   -17.803   -17.840    -0.037     (0)  
-   H[14C]O2[18O]-   1.488e-19   1.362e-19   -18.827   -18.866    -0.039     (0)  
-   H[14C]O[18O]O-   1.488e-19   1.362e-19   -18.827   -18.866    -0.039     (0)  
    H[14C][18O]O2-   1.488e-19   1.362e-19   -18.827   -18.866    -0.039     (0)  
+   H[14C]O[18O]O-   1.488e-19   1.362e-19   -18.827   -18.866    -0.039     (0)  
+   H[14C]O2[18O]-   1.488e-19   1.362e-19   -18.827   -18.866    -0.039     (0)  
    Ca[14C]O3       8.635e-20   8.649e-20   -19.064   -19.063     0.001     (0)  
    [14C]O[18O]     6.454e-20   6.465e-20   -19.190   -19.189     0.001     (0)  
    [14C]O3-2       4.430e-20   3.103e-20   -19.354   -19.508    -0.155     (0)  
    CaH[14C]O2[18O]+   3.143e-21   2.883e-21   -20.503   -20.540    -0.037     (0)  
-   CaH[14C]O[18O]O+   3.143e-21   2.883e-21   -20.503   -20.540    -0.037     (0)  
    CaH[14C][18O]O2+   3.143e-21   2.883e-21   -20.503   -20.540    -0.037     (0)  
+   CaH[14C]O[18O]O+   3.143e-21   2.883e-21   -20.503   -20.540    -0.037     (0)  
    Ca[14C]O2[18O]   5.169e-22   5.177e-22   -21.287   -21.286     0.001     (0)  
-   H[14C]O[18O]2-   2.969e-22   2.717e-22   -21.527   -21.566    -0.039     (0)  
    H[14C][18O]2O-   2.969e-22   2.717e-22   -21.527   -21.566    -0.039     (0)  
    H[14C][18O]O[18O]-   2.969e-22   2.717e-22   -21.527   -21.566    -0.039     (0)  
+   H[14C]O[18O]2-   2.969e-22   2.717e-22   -21.527   -21.566    -0.039     (0)  
    [14C]O2[18O]-2   2.651e-22   1.857e-22   -21.577   -21.731    -0.155     (0)  
 [18O](-2)     1.109e-01
    H2[18O]         1.108e-01   1.991e-03    -0.955    -2.701    -1.746     (0)  
    HCO2[18O]-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
    HC[18O]O2-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
+   HCO[18O]O-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
 [18O](0)      0.000e+00
-   O[18O]          0.000e+00   0.000e+00   -68.691   -68.691     0.001     (0)  
-   [18O]2          0.000e+00   0.000e+00   -71.692   -71.692     0.001     (0)  
+   O[18O]          0.000e+00   0.000e+00   -67.977   -67.976     0.001     (0)  
+   [18O]2          0.000e+00   0.000e+00   -70.978   -70.977     0.001     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
   [13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
-  [13C]H4(g)      -17.28    -20.14   -2.86  [13C]H4
+  [13C]H4(g)      -18.71    -21.57   -2.86  [13C]H4
   [13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
   [13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
   [14C][18O]2(g)  -20.70    -22.21   -1.50  [14C][18O]2
-  [14C]H4(g)      -29.14    -32.00   -2.86  [14C]H4
+  [14C]H4(g)      -30.57    -33.43   -2.86  [14C]H4
   [14C]O2(g)      -15.34    -16.81   -1.47  [14C]O2
   [14C]O[18O](g)  -17.72    -19.51   -1.79  [14C]O[18O]
-  [18O]2(g)       -69.40    -71.69   -2.29  [18O]2
+  [18O]2(g)       -68.69    -70.98   -2.29  [18O]2
   C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
   Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
   Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
@@ -14352,14 +14382,14 @@ O(0)          0.000e+00
   CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
   CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
   Calcite          -0.01     -8.49   -8.48  CaCO3
-  CH4(g)          -15.33    -18.19   -2.86  CH4
+  CH4(g)          -16.76    -19.62   -2.86  CH4
   CO2(g)           -1.53     -3.00   -1.47  CO2
   CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-  H2(g)            -9.90    -13.05   -3.15  H2
+  H2(g)           -10.25    -13.40   -3.15  H2
   H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
   H2O(g)           -1.51     -0.00    1.51  H2O
-  O2(g)           -63.40    -66.29   -2.89  O2
-  O[18O](g)       -66.10    -68.99   -2.89  O[18O]
+  O2(g)           -62.68    -65.58   -2.89  O2
+  O[18O](g)       -65.38    -68.28   -2.89  O[18O]
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -14383,6 +14413,12 @@ Beginning of batch-reaction calculations.
 
 Reaction step 1.
 
+WARNING: Maximum iterations exceeded, 100
+
+WARNING: Numerical method failed with this set of convergence parameters.
+
+WARNING: Trying reduced tolerance 1e-16 ...
+
 Using solution 1.	Solution after simulation 58.
 Using solid solution assemblage 1.	With [14C]
 Using reaction 1.	
@@ -14468,14 +14504,14 @@ Calcite                                     5.00e-04
 Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
 Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
 Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1   -4.1078e-12             0
+Alpha 18O HCO3-/H2O(l)                            1   -6.1062e-12             0
 Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
 Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1   -1.5798e-09             0
+Alpha 18O CO3-2/H2O(l)                            1   -1.5461e-09             0
 Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
 Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
-Alpha 13C CH4(aq)/CO2(aq)                         1   -4.3299e-12             0
-Alpha 14C CH4(aq)/CO2(aq)                         1   -8.3267e-12             0
+Alpha 13C CH4(aq)/CO2(aq)                         1   -1.1435e-11             0
+Alpha 14C CH4(aq)/CO2(aq)                         1    1.1102e-12             0
 Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
 Alpha 13C Calcite/CO2(aq)                    1.0107        10.641        10.641
 Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
@@ -14493,16 +14529,16 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.989      Charge balance
-                                       pe  =  -2.143      Adjusted to redox equilibrium
+                                       pe  =  -1.995      Adjusted to redox equilibrium
                         Activity of water  =   0.998
                  Ionic strength (mol/kgw)  =   7.138e-03
                        Mass of water (kg)  =   9.971e-01
                  Total alkalinity (eq/kg)  =   4.902e-03
                        Total CO2 (mol/kg)  =   5.840e-03
                          Temperature (°C)  =  25.00
-                  Electrical balance (eq)  =   3.317e-13
+                  Electrical balance (eq)  =   5.720e-13
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
-                               Iterations  =  96
+                               Iterations  =  57 (158 overall)
                                   Total H  = 1.110126e+02
                                   Total O  = 5.540996e+01
 
@@ -14514,15 +14550,15 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
    H3O+            1.111e-07   1.027e-07    -6.954    -6.989    -0.034      0.00
    OH-             1.063e-07   9.713e-08    -6.973    -7.013    -0.039     (0)  
    H2O             5.556e+01   9.980e-01     1.745    -0.001     0.000     18.07
-C(-4)         4.282e-18
-   CH4             4.282e-18   4.289e-18   -17.368   -17.368     0.001     (0)  
+C(-4)         2.793e-19
+   CH4             2.793e-19   2.798e-19   -18.554   -18.553     0.001     (0)  
 C(4)          5.840e-03
    HCO3-           4.703e-03   4.303e-03    -2.328    -2.366    -0.039     (0)  
    CO2             9.958e-04   9.974e-04    -3.002    -3.001     0.001     (0)  
    CaHCO3+         9.932e-05   9.111e-05    -4.003    -4.040    -0.037     (0)  
    HCO2[18O]-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
    HC[18O]O2-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
+   HCO[18O]O-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
    CaCO3           5.460e-06   5.469e-06    -5.263    -5.262     0.001     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CO3-2           2.801e-06   1.962e-06    -5.553    -5.707    -0.155     (0)  
@@ -14530,9 +14566,9 @@ C(4)          5.840e-03
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
+   HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HCO[18O]2-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HC[18O]2O-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
-   HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    CO2[18O]-2      1.677e-08   1.175e-08    -7.776    -7.930    -0.155     (0)  
 Ca            2.451e-03
    Ca+2            2.345e-03   1.659e-03    -2.630    -2.780    -0.150     (0)  
@@ -14540,81 +14576,81 @@ Ca            2.451e-03
    CaCO3           5.460e-06   5.469e-06    -5.263    -5.262     0.001     (0)  
    CaH[13C]O3+     1.110e-06   1.018e-06    -5.955    -5.992    -0.037     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    Ca[13C]O3       6.095e-08   6.105e-08    -7.215    -7.214     0.001     (0)  
    CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-H(0)          2.889e-13
-   H2              1.444e-13   1.447e-13   -12.840   -12.840     0.001     (0)  
+H(0)          1.460e-13
+   H2              7.299e-14   7.311e-14   -13.137   -13.136     0.001     (0)  
 O(0)          0.000e+00
-   O2              0.000e+00   0.000e+00   -66.703   -66.702     0.001     (0)  
-   O[18O]          0.000e+00   0.000e+00   -69.102   -69.101     0.001     (0)  
-[13C](-4)     4.746e-20
-   [13C]H4         4.746e-20   4.753e-20   -19.324   -19.323     0.001     (0)  
+   O2              0.000e+00   0.000e+00   -66.110   -66.110     0.001     (0)  
+   O[18O]          0.000e+00   0.000e+00   -68.509   -68.509     0.001     (0)  
+[13C](-4)     3.095e-21
+   [13C]H4         3.095e-21   3.101e-21   -20.509   -20.509     0.001     (0)  
 [13C](4)      6.518e-05
    H[13C]O3-       5.258e-05   4.810e-05    -4.279    -4.318    -0.039     (0)  
    [13C]O2         1.104e-05   1.105e-05    -4.957    -4.957     0.001     (0)  
    CaH[13C]O3+     1.110e-06   1.018e-06    -5.955    -5.992    -0.037     (0)  
    H[13C]O2[18O]-   1.049e-07   9.597e-08    -6.979    -7.018    -0.039     (0)  
-   H[13C]O[18O]O-   1.049e-07   9.597e-08    -6.979    -7.018    -0.039     (0)  
    H[13C][18O]O2-   1.049e-07   9.597e-08    -6.979    -7.018    -0.039     (0)  
+   H[13C]O[18O]O-   1.049e-07   9.597e-08    -6.979    -7.018    -0.039     (0)  
    Ca[13C]O3       6.095e-08   6.105e-08    -7.215    -7.214     0.001     (0)  
    [13C]O[18O]     4.589e-08   4.596e-08    -7.338    -7.338     0.001     (0)  
    [13C]O3-2       3.127e-08   2.190e-08    -7.505    -7.659    -0.155     (0)  
-   CaH[13C]O2[18O]+   2.215e-09   2.032e-09    -8.655    -8.692    -0.037     (0)  
    CaH[13C]O[18O]O+   2.215e-09   2.032e-09    -8.655    -8.692    -0.037     (0)  
    CaH[13C][18O]O2+   2.215e-09   2.032e-09    -8.655    -8.692    -0.037     (0)  
+   CaH[13C]O2[18O]+   2.215e-09   2.032e-09    -8.655    -8.692    -0.037     (0)  
    Ca[13C]O2[18O]   3.648e-10   3.654e-10    -9.438    -9.437     0.001     (0)  
-   H[13C]O[18O]2-   2.093e-10   1.915e-10    -9.679    -9.718    -0.039     (0)  
-   H[13C][18O]2O-   2.093e-10   1.915e-10    -9.679    -9.718    -0.039     (0)  
    H[13C][18O]O[18O]-   2.093e-10   1.915e-10    -9.679    -9.718    -0.039     (0)  
+   H[13C][18O]2O-   2.093e-10   1.915e-10    -9.679    -9.718    -0.039     (0)  
+   H[13C]O[18O]2-   2.093e-10   1.915e-10    -9.679    -9.718    -0.039     (0)  
    [13C]O2[18O]-2   1.872e-10   1.311e-10    -9.728    -9.882    -0.155     (0)  
-[14C](-4)     6.149e-32
-   [14C]H4         6.149e-32   6.159e-32   -31.211   -31.210     0.001     (0)  
+[14C](-4)     4.011e-33
+   [14C]H4         4.011e-33   4.018e-33   -32.397   -32.396     0.001     (0)  
 [14C](4)      8.507e-17
    H[14C]O3-       6.872e-17   6.287e-17   -16.163   -16.202    -0.039     (0)  
    [14C]O2         1.430e-17   1.432e-17   -16.845   -16.844     0.001     (0)  
    CaH[14C]O3+     1.451e-18   1.331e-18   -17.838   -17.876    -0.037     (0)  
-   H[14C]O2[18O]-   1.371e-19   1.254e-19   -18.863   -18.902    -0.039     (0)  
-   H[14C]O[18O]O-   1.371e-19   1.254e-19   -18.863   -18.902    -0.039     (0)  
    H[14C][18O]O2-   1.371e-19   1.254e-19   -18.863   -18.902    -0.039     (0)  
+   H[14C]O[18O]O-   1.371e-19   1.254e-19   -18.863   -18.902    -0.039     (0)  
+   H[14C]O2[18O]-   1.371e-19   1.254e-19   -18.863   -18.902    -0.039     (0)  
    Ca[14C]O3       7.955e-20   7.968e-20   -19.099   -19.099     0.001     (0)  
    [14C]O[18O]     5.946e-20   5.956e-20   -19.226   -19.225     0.001     (0)  
    [14C]O3-2       4.081e-20   2.859e-20   -19.389   -19.544    -0.155     (0)  
    CaH[14C]O2[18O]+   2.895e-21   2.656e-21   -20.538   -20.576    -0.037     (0)  
-   CaH[14C]O[18O]O+   2.895e-21   2.656e-21   -20.538   -20.576    -0.037     (0)  
    CaH[14C][18O]O2+   2.895e-21   2.656e-21   -20.538   -20.576    -0.037     (0)  
+   CaH[14C]O[18O]O+   2.895e-21   2.656e-21   -20.538   -20.576    -0.037     (0)  
    Ca[14C]O2[18O]   4.762e-22   4.769e-22   -21.322   -21.322     0.001     (0)  
+   H[14C][18O]O[18O]-   2.736e-22   2.503e-22   -21.563   -21.602    -0.039     (0)  
    H[14C]O[18O]2-   2.736e-22   2.503e-22   -21.563   -21.602    -0.039     (0)  
    H[14C][18O]2O-   2.736e-22   2.503e-22   -21.563   -21.602    -0.039     (0)  
-   H[14C][18O]O[18O]-   2.736e-22   2.503e-22   -21.563   -21.602    -0.039     (0)  
    [14C]O2[18O]-2   2.443e-22   1.711e-22   -21.612   -21.767    -0.155     (0)  
 [18O](-2)     1.109e-01
    H2[18O]         1.108e-01   1.991e-03    -0.955    -2.701    -1.746     (0)  
    HCO2[18O]-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
    HC[18O]O2-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
+   HCO[18O]O-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
 [18O](0)      0.000e+00
-   O[18O]          0.000e+00   0.000e+00   -69.102   -69.101     0.001     (0)  
-   [18O]2          0.000e+00   0.000e+00   -72.103   -72.103     0.001     (0)  
+   O[18O]          0.000e+00   0.000e+00   -68.509   -68.509     0.001     (0)  
+   [18O]2          0.000e+00   0.000e+00   -71.510   -71.510     0.001     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
   [13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
-  [13C]H4(g)      -16.46    -19.32   -2.86  [13C]H4
+  [13C]H4(g)      -17.65    -20.51   -2.86  [13C]H4
   [13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
   [13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
   [14C][18O]2(g)  -20.74    -22.24   -1.50  [14C][18O]2
-  [14C]H4(g)      -28.35    -31.21   -2.86  [14C]H4
+  [14C]H4(g)      -29.54    -32.40   -2.86  [14C]H4
   [14C]O2(g)      -15.38    -16.84   -1.47  [14C]O2
   [14C]O[18O](g)  -17.76    -19.54   -1.79  [14C]O[18O]
-  [18O]2(g)       -69.81    -72.10   -2.29  [18O]2
+  [18O]2(g)       -69.22    -71.51   -2.29  [18O]2
   C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
   Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
   Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
@@ -14628,14 +14664,14 @@ O(0)          0.000e+00
   CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
   CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
   Calcite          -0.01     -8.49   -8.48  CaCO3
-  CH4(g)          -14.51    -17.37   -2.86  CH4
+  CH4(g)          -15.69    -18.55   -2.86  CH4
   CO2(g)           -1.53     -3.00   -1.47  CO2
   CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-  H2(g)            -9.69    -12.84   -3.15  H2
+  H2(g)            -9.99    -13.14   -3.15  H2
   H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
   H2O(g)           -1.51     -0.00    1.51  H2O
-  O2(g)           -63.81    -66.70   -2.89  O2
-  O[18O](g)       -66.51    -69.40   -2.89  O[18O]
+  O2(g)           -63.22    -66.11   -2.89  O2
+  O[18O](g)       -65.92    -68.81   -2.89  O[18O]
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -14659,12 +14695,6 @@ Beginning of batch-reaction calculations.
 
 Reaction step 1.
 
-WARNING: Maximum iterations exceeded, 100
-
-WARNING: Numerical method failed with this set of convergence parameters.
-
-WARNING: Trying reduced tolerance 1e-16 ...
-
 Using solution 1.	Solution after simulation 59.
 Using solid solution assemblage 1.	With [14C]
 Using reaction 1.	
@@ -14750,14 +14780,14 @@ Calcite                                     5.00e-04
 Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
 Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
 Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1    6.6613e-13             0
+Alpha 18O HCO3-/H2O(l)                            1   -7.9936e-12             0
 Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
 Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1   -1.6852e-09             0
+Alpha 18O CO3-2/H2O(l)                            1   -1.6446e-09             0
 Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
 Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
-Alpha 13C CH4(aq)/CO2(aq)                         1    8.8818e-13             0
-Alpha 14C CH4(aq)/CO2(aq)                         1    7.1054e-12             0
+Alpha 13C CH4(aq)/CO2(aq)                         1    1.5543e-12             0
+Alpha 14C CH4(aq)/CO2(aq)                         1   -1.1102e-13             0
 Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
 Alpha 13C Calcite/CO2(aq)                    1.0107        10.641        10.641
 Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
@@ -14775,16 +14805,16 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.989      Charge balance
-                                       pe  =  -2.193      Adjusted to redox equilibrium
+                                       pe  =  -2.042      Adjusted to redox equilibrium
                         Activity of water  =   0.998
                  Ionic strength (mol/kgw)  =   7.138e-03
                        Mass of water (kg)  =   9.971e-01
                  Total alkalinity (eq/kg)  =   4.902e-03
                        Total CO2 (mol/kg)  =   5.840e-03
                          Temperature (°C)  =  25.00
-                  Electrical balance (eq)  =   3.317e-13
+                  Electrical balance (eq)  =   5.720e-13
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
-                               Iterations  = 113 (214 overall)
+                               Iterations  =  64
                                   Total H  = 1.110126e+02
                                   Total O  = 5.540996e+01
 
@@ -14796,25 +14826,25 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
    H3O+            1.111e-07   1.027e-07    -6.954    -6.989    -0.034      0.00
    OH-             1.063e-07   9.713e-08    -6.973    -7.013    -0.039     (0)  
    H2O             5.556e+01   9.980e-01     1.745    -0.001     0.000     18.07
-C(-4)         1.078e-17
-   CH4             1.078e-17   1.080e-17   -16.967   -16.967     0.001     (0)  
+C(-4)         6.713e-19
+   CH4             6.713e-19   6.724e-19   -18.173   -18.172     0.001     (0)  
 C(4)          5.840e-03
    HCO3-           4.703e-03   4.303e-03    -2.328    -2.366    -0.039     (0)  
    CO2             9.958e-04   9.974e-04    -3.002    -3.001     0.001     (0)  
    CaHCO3+         9.932e-05   9.111e-05    -4.003    -4.040    -0.037     (0)  
-   HCO2[18O]-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
    HC[18O]O2-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
+   HCO[18O]O-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
+   HCO2[18O]-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
    CaCO3           5.460e-06   5.469e-06    -5.263    -5.262     0.001     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CO3-2           2.801e-06   1.962e-06    -5.553    -5.707    -0.155     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
+   HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HCO[18O]2-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HC[18O]2O-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
-   HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    CO2[18O]-2      1.677e-08   1.175e-08    -7.776    -7.930    -0.155     (0)  
 Ca            2.451e-03
    Ca+2            2.345e-03   1.659e-03    -2.630    -2.780    -0.150     (0)  
@@ -14822,50 +14852,50 @@ Ca            2.451e-03
    CaCO3           5.460e-06   5.469e-06    -5.263    -5.262     0.001     (0)  
    CaH[13C]O3+     1.110e-06   1.018e-06    -5.955    -5.992    -0.037     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    Ca[13C]O3       6.095e-08   6.105e-08    -7.215    -7.214     0.001     (0)  
    CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-H(0)          3.639e-13
-   H2              1.819e-13   1.822e-13   -12.740   -12.739     0.001     (0)  
+H(0)          1.818e-13
+   H2              9.088e-14   9.103e-14   -13.042   -13.041     0.001     (0)  
 O(0)          0.000e+00
-   O2              0.000e+00   0.000e+00   -66.904   -66.903     0.001     (0)  
-   O[18O]          0.000e+00   0.000e+00   -69.303   -69.302     0.001     (0)  
-[13C](-4)     1.195e-19
-   [13C]H4         1.195e-19   1.197e-19   -18.923   -18.922     0.001     (0)  
+   O2              0.000e+00   0.000e+00   -66.301   -66.300     0.001     (0)  
+   O[18O]          0.000e+00   0.000e+00   -68.700   -68.699     0.001     (0)  
+[13C](-4)     7.439e-21
+   [13C]H4         7.439e-21   7.451e-21   -20.128   -20.128     0.001     (0)  
 [13C](4)      6.518e-05
    H[13C]O3-       5.258e-05   4.810e-05    -4.279    -4.318    -0.039     (0)  
    [13C]O2         1.104e-05   1.105e-05    -4.957    -4.956     0.001     (0)  
    CaH[13C]O3+     1.110e-06   1.018e-06    -5.955    -5.992    -0.037     (0)  
-   H[13C]O2[18O]-   1.049e-07   9.597e-08    -6.979    -7.018    -0.039     (0)  
-   H[13C]O[18O]O-   1.049e-07   9.597e-08    -6.979    -7.018    -0.039     (0)  
    H[13C][18O]O2-   1.049e-07   9.597e-08    -6.979    -7.018    -0.039     (0)  
+   H[13C]O[18O]O-   1.049e-07   9.597e-08    -6.979    -7.018    -0.039     (0)  
+   H[13C]O2[18O]-   1.049e-07   9.597e-08    -6.979    -7.018    -0.039     (0)  
    Ca[13C]O3       6.095e-08   6.105e-08    -7.215    -7.214     0.001     (0)  
    [13C]O[18O]     4.589e-08   4.596e-08    -7.338    -7.338     0.001     (0)  
    [13C]O3-2       3.127e-08   2.190e-08    -7.505    -7.659    -0.155     (0)  
+   CaH[13C][18O]O2+   2.215e-09   2.032e-09    -8.655    -8.692    -0.037     (0)  
    CaH[13C]O2[18O]+   2.215e-09   2.032e-09    -8.655    -8.692    -0.037     (0)  
    CaH[13C]O[18O]O+   2.215e-09   2.032e-09    -8.655    -8.692    -0.037     (0)  
-   CaH[13C][18O]O2+   2.215e-09   2.032e-09    -8.655    -8.692    -0.037     (0)  
    Ca[13C]O2[18O]   3.648e-10   3.654e-10    -9.438    -9.437     0.001     (0)  
-   H[13C]O[18O]2-   2.093e-10   1.915e-10    -9.679    -9.718    -0.039     (0)  
-   H[13C][18O]2O-   2.093e-10   1.915e-10    -9.679    -9.718    -0.039     (0)  
    H[13C][18O]O[18O]-   2.093e-10   1.915e-10    -9.679    -9.718    -0.039     (0)  
+   H[13C][18O]2O-   2.093e-10   1.915e-10    -9.679    -9.718    -0.039     (0)  
+   H[13C]O[18O]2-   2.093e-10   1.915e-10    -9.679    -9.718    -0.039     (0)  
    [13C]O2[18O]-2   1.872e-10   1.311e-10    -9.728    -9.882    -0.155     (0)  
-[14C](-4)     1.426e-31
-   [14C]H4         1.426e-31   1.428e-31   -30.846   -30.845     0.001     (0)  
+[14C](-4)     8.880e-33
+   [14C]H4         8.880e-33   8.894e-33   -32.052   -32.051     0.001     (0)  
 [14C](4)      7.837e-17
    H[14C]O3-       6.330e-17   5.792e-17   -16.199   -16.237    -0.039     (0)  
    [14C]O2         1.317e-17   1.319e-17   -16.880   -16.880     0.001     (0)  
    CaH[14C]O3+     1.337e-18   1.226e-18   -17.874   -17.911    -0.037     (0)  
-   H[14C]O2[18O]-   1.263e-19   1.156e-19   -18.899   -18.937    -0.039     (0)  
-   H[14C]O[18O]O-   1.263e-19   1.156e-19   -18.899   -18.937    -0.039     (0)  
    H[14C][18O]O2-   1.263e-19   1.156e-19   -18.899   -18.937    -0.039     (0)  
+   H[14C]O[18O]O-   1.263e-19   1.156e-19   -18.899   -18.937    -0.039     (0)  
+   H[14C]O2[18O]-   1.263e-19   1.156e-19   -18.899   -18.937    -0.039     (0)  
    Ca[14C]O3       7.328e-20   7.340e-20   -19.135   -19.134     0.001     (0)  
    [14C]O[18O]     5.478e-20   5.487e-20   -19.261   -19.261     0.001     (0)  
    [14C]O3-2       3.759e-20   2.634e-20   -19.425   -19.579    -0.155     (0)  
    CaH[14C]O2[18O]+   2.667e-21   2.447e-21   -20.574   -20.611    -0.037     (0)  
-   CaH[14C]O[18O]O+   2.667e-21   2.447e-21   -20.574   -20.611    -0.037     (0)  
    CaH[14C][18O]O2+   2.667e-21   2.447e-21   -20.574   -20.611    -0.037     (0)  
+   CaH[14C]O[18O]O+   2.667e-21   2.447e-21   -20.574   -20.611    -0.037     (0)  
    Ca[14C]O2[18O]   4.386e-22   4.394e-22   -21.358   -21.357     0.001     (0)  
    H[14C]O[18O]2-   2.520e-22   2.306e-22   -21.599   -21.637    -0.039     (0)  
    H[14C][18O]2O-   2.520e-22   2.306e-22   -21.599   -21.637    -0.039     (0)  
@@ -14874,29 +14904,29 @@ O(0)          0.000e+00
 [18O](-2)     1.109e-01
    H2[18O]         1.108e-01   1.991e-03    -0.955    -2.701    -1.746     (0)  
    HCO2[18O]-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
    HC[18O]O2-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
+   HCO[18O]O-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
 [18O](0)      0.000e+00
-   O[18O]          0.000e+00   0.000e+00   -69.303   -69.302     0.001     (0)  
-   [18O]2          0.000e+00   0.000e+00   -72.304   -72.303     0.001     (0)  
+   O[18O]          0.000e+00   0.000e+00   -68.700   -68.699     0.001     (0)  
+   [18O]2          0.000e+00   0.000e+00   -71.701   -71.700     0.001     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
   [13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
-  [13C]H4(g)      -16.06    -18.92   -2.86  [13C]H4
+  [13C]H4(g)      -17.27    -20.13   -2.86  [13C]H4
   [13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
   [13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
   [14C][18O]2(g)  -20.78    -22.28   -1.50  [14C][18O]2
-  [14C]H4(g)      -27.99    -30.85   -2.86  [14C]H4
+  [14C]H4(g)      -29.19    -32.05   -2.86  [14C]H4
   [14C]O2(g)      -15.41    -16.88   -1.47  [14C]O2
   [14C]O[18O](g)  -17.79    -19.58   -1.79  [14C]O[18O]
-  [18O]2(g)       -70.01    -72.30   -2.29  [18O]2
+  [18O]2(g)       -69.41    -71.70   -2.29  [18O]2
   C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
   Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
   Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
@@ -14910,14 +14940,14 @@ O(0)          0.000e+00
   CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
   CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
   Calcite          -0.01     -8.49   -8.48  CaCO3
-  CH4(g)          -14.11    -16.97   -2.86  CH4
+  CH4(g)          -15.31    -18.17   -2.86  CH4
   CO2(g)           -1.53     -3.00   -1.47  CO2
   CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-  H2(g)            -9.59    -12.74   -3.15  H2
+  H2(g)            -9.89    -13.04   -3.15  H2
   H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
   H2O(g)           -1.51     -0.00    1.51  H2O
-  O2(g)           -64.01    -66.90   -2.89  O2
-  O[18O](g)       -66.71    -69.60   -2.89  O[18O]
+  O2(g)           -63.41    -66.30   -2.89  O2
+  O[18O](g)       -66.11    -69.00   -2.89  O[18O]
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -14941,12 +14971,6 @@ Beginning of batch-reaction calculations.
 
 Reaction step 1.
 
-WARNING: Maximum iterations exceeded, 100
-
-WARNING: Numerical method failed with this set of convergence parameters.
-
-WARNING: Trying reduced tolerance 1e-16 ...
-
 Using solution 1.	Solution after simulation 60.
 Using solid solution assemblage 1.	With [14C]
 Using reaction 1.	
@@ -15032,14 +15056,14 @@ Calcite                                     5.00e-04
 Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
 Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
 Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1   -7.4385e-12             0
+Alpha 18O HCO3-/H2O(l)                            1   -5.6621e-12             0
 Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
 Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1   -1.7426e-09             0
+Alpha 18O CO3-2/H2O(l)                            1    -1.565e-09             0
 Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
 Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
-Alpha 13C CH4(aq)/CO2(aq)                         1   -3.7748e-12             0
-Alpha 14C CH4(aq)/CO2(aq)                         1    4.4409e-12             0
+Alpha 13C CH4(aq)/CO2(aq)                         1    1.2434e-11             0
+Alpha 14C CH4(aq)/CO2(aq)                         1    5.9952e-12             0
 Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
 Alpha 13C Calcite/CO2(aq)                    1.0107        10.641        10.641
 Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
@@ -15057,16 +15081,16 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.989      Charge balance
-                                       pe  =  -2.201      Adjusted to redox equilibrium
+                                       pe  =  -2.059      Adjusted to redox equilibrium
                         Activity of water  =   0.998
                  Ionic strength (mol/kgw)  =   7.138e-03
                        Mass of water (kg)  =   9.971e-01
                  Total alkalinity (eq/kg)  =   4.902e-03
                        Total CO2 (mol/kg)  =   5.840e-03
                          Temperature (°C)  =  25.00
-                  Electrical balance (eq)  =   3.317e-13
+                  Electrical balance (eq)  =   5.720e-13
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
-                               Iterations  = 128 (229 overall)
+                               Iterations  =  98
                                   Total H  = 1.110126e+02
                                   Total O  = 5.540996e+01
 
@@ -15078,14 +15102,14 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
    H3O+            1.111e-07   1.027e-07    -6.954    -6.989    -0.034      0.00
    OH-             1.063e-07   9.713e-08    -6.973    -7.013    -0.039     (0)  
    H2O             5.556e+01   9.980e-01     1.745    -0.001     0.000     18.07
-C(-4)         1.246e-17
-   CH4             1.246e-17   1.248e-17   -16.905   -16.904     0.001     (0)  
+C(-4)         9.176e-19
+   CH4             9.176e-19   9.191e-19   -18.037   -18.037     0.001     (0)  
 C(4)          5.840e-03
    HCO3-           4.703e-03   4.303e-03    -2.328    -2.366    -0.039     (0)  
    CO2             9.958e-04   9.974e-04    -3.002    -3.001     0.001     (0)  
    CaHCO3+         9.932e-05   9.111e-05    -4.003    -4.040    -0.037     (0)  
-   HCO2[18O]-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
    HCO[18O]O-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
+   HCO2[18O]-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
    HC[18O]O2-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
    CaCO3           5.460e-06   5.469e-06    -5.263    -5.262     0.001     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
@@ -15094,9 +15118,9 @@ C(4)          5.840e-03
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
+   HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HCO[18O]2-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HC[18O]2O-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
-   HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    CO2[18O]-2      1.677e-08   1.175e-08    -7.776    -7.930    -0.155     (0)  
 Ca            2.451e-03
    Ca+2            2.345e-03   1.659e-03    -2.630    -2.780    -0.150     (0)  
@@ -15104,23 +15128,23 @@ Ca            2.451e-03
    CaCO3           5.460e-06   5.469e-06    -5.263    -5.262     0.001     (0)  
    CaH[13C]O3+     1.110e-06   1.018e-06    -5.955    -5.992    -0.037     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    Ca[13C]O3       6.095e-08   6.105e-08    -7.215    -7.214     0.001     (0)  
    CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-H(0)          3.772e-13
-   H2              1.886e-13   1.889e-13   -12.724   -12.724     0.001     (0)  
+H(0)          1.965e-13
+   H2              9.826e-14   9.843e-14   -13.008   -13.007     0.001     (0)  
 O(0)          0.000e+00
-   O2              0.000e+00   0.000e+00   -66.935   -66.934     0.001     (0)  
-   O[18O]          0.000e+00   0.000e+00   -69.334   -69.333     0.001     (0)  
-[13C](-4)     1.381e-19
-   [13C]H4         1.381e-19   1.383e-19   -18.860   -18.859     0.001     (0)  
+   O2              0.000e+00   0.000e+00   -66.369   -66.368     0.001     (0)  
+   O[18O]          0.000e+00   0.000e+00   -68.768   -68.767     0.001     (0)  
+[13C](-4)     1.017e-20
+   [13C]H4         1.017e-20   1.019e-20   -19.993   -19.992     0.001     (0)  
 [13C](4)      6.518e-05
    H[13C]O3-       5.258e-05   4.810e-05    -4.279    -4.318    -0.039     (0)  
    [13C]O2         1.104e-05   1.105e-05    -4.957    -4.956     0.001     (0)  
    CaH[13C]O3+     1.110e-06   1.018e-06    -5.955    -5.992    -0.037     (0)  
-   H[13C]O2[18O]-   1.049e-07   9.597e-08    -6.979    -7.018    -0.039     (0)  
    H[13C]O[18O]O-   1.049e-07   9.597e-08    -6.979    -7.018    -0.039     (0)  
+   H[13C]O2[18O]-   1.049e-07   9.597e-08    -6.979    -7.018    -0.039     (0)  
    H[13C][18O]O2-   1.049e-07   9.597e-08    -6.979    -7.018    -0.039     (0)  
    Ca[13C]O3       6.095e-08   6.105e-08    -7.215    -7.214     0.001     (0)  
    [13C]O[18O]     4.589e-08   4.597e-08    -7.338    -7.338     0.001     (0)  
@@ -15129,56 +15153,56 @@ O(0)          0.000e+00
    CaH[13C]O[18O]O+   2.215e-09   2.032e-09    -8.655    -8.692    -0.037     (0)  
    CaH[13C][18O]O2+   2.215e-09   2.032e-09    -8.655    -8.692    -0.037     (0)  
    Ca[13C]O2[18O]   3.648e-10   3.654e-10    -9.438    -9.437     0.001     (0)  
-   H[13C]O[18O]2-   2.093e-10   1.915e-10    -9.679    -9.718    -0.039     (0)  
-   H[13C][18O]2O-   2.093e-10   1.915e-10    -9.679    -9.718    -0.039     (0)  
    H[13C][18O]O[18O]-   2.093e-10   1.915e-10    -9.679    -9.718    -0.039     (0)  
+   H[13C][18O]2O-   2.093e-10   1.915e-10    -9.679    -9.718    -0.039     (0)  
+   H[13C]O[18O]2-   2.093e-10   1.915e-10    -9.679    -9.718    -0.039     (0)  
    [13C]O2[18O]-2   1.872e-10   1.311e-10    -9.728    -9.882    -0.155     (0)  
-[14C](-4)     1.518e-31
-   [14C]H4         1.518e-31   1.521e-31   -30.819   -30.818     0.001     (0)  
+[14C](-4)     1.118e-32
+   [14C]H4         1.118e-32   1.120e-32   -31.952   -31.951     0.001     (0)  
 [14C](4)      7.219e-17
    H[14C]O3-       5.832e-17   5.335e-17   -16.234   -16.273    -0.039     (0)  
    [14C]O2         1.213e-17   1.215e-17   -16.916   -16.915     0.001     (0)  
    CaH[14C]O3+     1.231e-18   1.130e-18   -17.910   -17.947    -0.037     (0)  
-   H[14C]O2[18O]-   1.164e-19   1.065e-19   -18.934   -18.973    -0.039     (0)  
-   H[14C]O[18O]O-   1.164e-19   1.065e-19   -18.934   -18.973    -0.039     (0)  
    H[14C][18O]O2-   1.164e-19   1.065e-19   -18.934   -18.973    -0.039     (0)  
+   H[14C]O[18O]O-   1.164e-19   1.065e-19   -18.934   -18.973    -0.039     (0)  
+   H[14C]O2[18O]-   1.164e-19   1.065e-19   -18.934   -18.973    -0.039     (0)  
    Ca[14C]O3       6.751e-20   6.762e-20   -19.171   -19.170     0.001     (0)  
    [14C]O[18O]     5.046e-20   5.054e-20   -19.297   -19.296     0.001     (0)  
    [14C]O3-2       3.463e-20   2.426e-20   -19.461   -19.615    -0.155     (0)  
    CaH[14C]O2[18O]+   2.457e-21   2.254e-21   -20.610   -20.647    -0.037     (0)  
-   CaH[14C]O[18O]O+   2.457e-21   2.254e-21   -20.610   -20.647    -0.037     (0)  
    CaH[14C][18O]O2+   2.457e-21   2.254e-21   -20.610   -20.647    -0.037     (0)  
+   CaH[14C]O[18O]O+   2.457e-21   2.254e-21   -20.610   -20.647    -0.037     (0)  
    Ca[14C]O2[18O]   4.041e-22   4.048e-22   -21.394   -21.393     0.001     (0)  
-   H[14C]O[18O]2-   2.322e-22   2.124e-22   -21.634   -21.673    -0.039     (0)  
    H[14C][18O]2O-   2.322e-22   2.124e-22   -21.634   -21.673    -0.039     (0)  
    H[14C][18O]O[18O]-   2.322e-22   2.124e-22   -21.634   -21.673    -0.039     (0)  
+   H[14C]O[18O]2-   2.322e-22   2.124e-22   -21.634   -21.673    -0.039     (0)  
    [14C]O2[18O]-2   2.073e-22   1.452e-22   -21.683   -21.838    -0.155     (0)  
 [18O](-2)     1.109e-01
    H2[18O]         1.108e-01   1.991e-03    -0.955    -2.701    -1.746     (0)  
    HCO2[18O]-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
    HC[18O]O2-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
+   HCO[18O]O-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
 [18O](0)      0.000e+00
-   O[18O]          0.000e+00   0.000e+00   -69.334   -69.333     0.001     (0)  
-   [18O]2          0.000e+00   0.000e+00   -72.335   -72.334     0.001     (0)  
+   O[18O]          0.000e+00   0.000e+00   -68.768   -68.767     0.001     (0)  
+   [18O]2          0.000e+00   0.000e+00   -71.769   -71.768     0.001     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
   [13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
-  [13C]H4(g)      -16.00    -18.86   -2.86  [13C]H4
+  [13C]H4(g)      -17.13    -19.99   -2.86  [13C]H4
   [13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
   [13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
   [14C][18O]2(g)  -20.81    -22.32   -1.50  [14C][18O]2
-  [14C]H4(g)      -27.96    -30.82   -2.86  [14C]H4
+  [14C]H4(g)      -29.09    -31.95   -2.86  [14C]H4
   [14C]O2(g)      -15.45    -16.92   -1.47  [14C]O2
   [14C]O[18O](g)  -17.83    -19.62   -1.79  [14C]O[18O]
-  [18O]2(g)       -70.04    -72.33   -2.29  [18O]2
+  [18O]2(g)       -69.48    -71.77   -2.29  [18O]2
   C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
   Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
   Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
@@ -15192,14 +15216,14 @@ O(0)          0.000e+00
   CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
   CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
   Calcite          -0.01     -8.49   -8.48  CaCO3
-  CH4(g)          -14.04    -16.90   -2.86  CH4
+  CH4(g)          -15.18    -18.04   -2.86  CH4
   CO2(g)           -1.53     -3.00   -1.47  CO2
   CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-  H2(g)            -9.57    -12.72   -3.15  H2
+  H2(g)            -9.86    -13.01   -3.15  H2
   H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
   H2O(g)           -1.51     -0.00    1.51  H2O
-  O2(g)           -64.04    -66.93   -2.89  O2
-  O[18O](g)       -66.74    -69.63   -2.89  O[18O]
+  O2(g)           -63.48    -66.37   -2.89  O2
+  O[18O](g)       -66.18    -69.07   -2.89  O[18O]
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -15223,12 +15247,6 @@ Beginning of batch-reaction calculations.
 
 Reaction step 1.
 
-WARNING: Maximum iterations exceeded, 100
-
-WARNING: Numerical method failed with this set of convergence parameters.
-
-WARNING: Trying reduced tolerance 1e-16 ...
-
 Using solution 1.	Solution after simulation 61.
 Using solid solution assemblage 1.	With [14C]
 Using reaction 1.	
@@ -15314,14 +15332,14 @@ Calcite                                     5.00e-04
 Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
 Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
 Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1   -6.5503e-12             0
+Alpha 18O HCO3-/H2O(l)                            1   -2.5535e-12             0
 Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
 Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1   -1.5726e-09             0
+Alpha 18O CO3-2/H2O(l)                            1   -1.5291e-09             0
 Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
 Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
-Alpha 13C CH4(aq)/CO2(aq)                         1   -8.1046e-12             0
-Alpha 14C CH4(aq)/CO2(aq)                         1   -6.2172e-12             0
+Alpha 13C CH4(aq)/CO2(aq)                         1   -2.9976e-12             0
+Alpha 14C CH4(aq)/CO2(aq)                         1    1.1102e-11             0
 Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
 Alpha 13C Calcite/CO2(aq)                    1.0107        10.641        10.641
 Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
@@ -15339,16 +15357,16 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.989      Charge balance
-                                       pe  =  -2.198      Adjusted to redox equilibrium
+                                       pe  =  -2.038      Adjusted to redox equilibrium
                         Activity of water  =   0.998
                  Ionic strength (mol/kgw)  =   7.138e-03
                        Mass of water (kg)  =   9.971e-01
                  Total alkalinity (eq/kg)  =   4.902e-03
                        Total CO2 (mol/kg)  =   5.840e-03
                          Temperature (°C)  =  25.00
-                  Electrical balance (eq)  =   3.317e-13
+                  Electrical balance (eq)  =   5.720e-13
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
-                               Iterations  =  97 (198 overall)
+                               Iterations  =  96
                                   Total H  = 1.110126e+02
                                   Total O  = 5.540996e+01
 
@@ -15360,25 +15378,25 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
    H3O+            1.111e-07   1.027e-07    -6.954    -6.989    -0.034      0.00
    OH-             1.063e-07   9.713e-08    -6.973    -7.013    -0.039     (0)  
    H2O             5.556e+01   9.980e-01     1.745    -0.001     0.000     18.07
-C(-4)         1.184e-17
-   CH4             1.184e-17   1.185e-17   -16.927   -16.926     0.001     (0)  
+C(-4)         6.172e-19
+   CH4             6.172e-19   6.182e-19   -18.210   -18.209     0.001     (0)  
 C(4)          5.840e-03
    HCO3-           4.703e-03   4.303e-03    -2.328    -2.366    -0.039     (0)  
    CO2             9.958e-04   9.974e-04    -3.002    -3.001     0.001     (0)  
    CaHCO3+         9.932e-05   9.111e-05    -4.003    -4.040    -0.037     (0)  
    HCO2[18O]-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
    HC[18O]O2-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
+   HCO[18O]O-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
    CaCO3           5.460e-06   5.469e-06    -5.263    -5.262     0.001     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CO3-2           2.801e-06   1.962e-06    -5.553    -5.707    -0.155     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
+   HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HCO[18O]2-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HC[18O]2O-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
-   HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    CO2[18O]-2      1.677e-08   1.175e-08    -7.776    -7.930    -0.155     (0)  
 Ca            2.451e-03
    Ca+2            2.345e-03   1.659e-03    -2.630    -2.780    -0.150     (0)  
@@ -15386,81 +15404,81 @@ Ca            2.451e-03
    CaCO3           5.460e-06   5.469e-06    -5.263    -5.262     0.001     (0)  
    CaH[13C]O3+     1.110e-06   1.019e-06    -5.955    -5.992    -0.037     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    Ca[13C]O3       6.095e-08   6.105e-08    -7.215    -7.214     0.001     (0)  
    CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-H(0)          3.724e-13
-   H2              1.862e-13   1.865e-13   -12.730   -12.729     0.001     (0)  
+H(0)          1.780e-13
+   H2              8.899e-14   8.914e-14   -13.051   -13.050     0.001     (0)  
 O(0)          0.000e+00
-   O2              0.000e+00   0.000e+00   -66.924   -66.923     0.001     (0)  
-   O[18O]          0.000e+00   0.000e+00   -69.323   -69.322     0.001     (0)  
-[13C](-4)     1.312e-19
-   [13C]H4         1.312e-19   1.314e-19   -18.882   -18.881     0.001     (0)  
+   O2              0.000e+00   0.000e+00   -66.283   -66.282     0.001     (0)  
+   O[18O]          0.000e+00   0.000e+00   -68.682   -68.681     0.001     (0)  
+[13C](-4)     6.840e-21
+   [13C]H4         6.840e-21   6.851e-21   -20.165   -20.164     0.001     (0)  
 [13C](4)      6.519e-05
    H[13C]O3-       5.258e-05   4.810e-05    -4.279    -4.318    -0.039     (0)  
    [13C]O2         1.104e-05   1.105e-05    -4.957    -4.956     0.001     (0)  
    CaH[13C]O3+     1.110e-06   1.019e-06    -5.955    -5.992    -0.037     (0)  
    H[13C]O2[18O]-   1.049e-07   9.598e-08    -6.979    -7.018    -0.039     (0)  
-   H[13C]O[18O]O-   1.049e-07   9.598e-08    -6.979    -7.018    -0.039     (0)  
    H[13C][18O]O2-   1.049e-07   9.598e-08    -6.979    -7.018    -0.039     (0)  
+   H[13C]O[18O]O-   1.049e-07   9.598e-08    -6.979    -7.018    -0.039     (0)  
    Ca[13C]O3       6.095e-08   6.105e-08    -7.215    -7.214     0.001     (0)  
    [13C]O[18O]     4.589e-08   4.597e-08    -7.338    -7.338     0.001     (0)  
    [13C]O3-2       3.127e-08   2.191e-08    -7.505    -7.659    -0.155     (0)  
-   CaH[13C]O2[18O]+   2.215e-09   2.032e-09    -8.655    -8.692    -0.037     (0)  
    CaH[13C]O[18O]O+   2.215e-09   2.032e-09    -8.655    -8.692    -0.037     (0)  
    CaH[13C][18O]O2+   2.215e-09   2.032e-09    -8.655    -8.692    -0.037     (0)  
+   CaH[13C]O2[18O]+   2.215e-09   2.032e-09    -8.655    -8.692    -0.037     (0)  
    Ca[13C]O2[18O]   3.648e-10   3.654e-10    -9.438    -9.437     0.001     (0)  
-   H[13C]O[18O]2-   2.093e-10   1.915e-10    -9.679    -9.718    -0.039     (0)  
-   H[13C][18O]2O-   2.093e-10   1.915e-10    -9.679    -9.718    -0.039     (0)  
    H[13C][18O]O[18O]-   2.093e-10   1.915e-10    -9.679    -9.718    -0.039     (0)  
+   H[13C][18O]2O-   2.093e-10   1.915e-10    -9.679    -9.718    -0.039     (0)  
+   H[13C]O[18O]2-   2.093e-10   1.915e-10    -9.679    -9.718    -0.039     (0)  
    [13C]O2[18O]-2   1.872e-10   1.311e-10    -9.728    -9.882    -0.155     (0)  
-[14C](-4)     1.329e-31
-   [14C]H4         1.329e-31   1.331e-31   -30.877   -30.876     0.001     (0)  
+[14C](-4)     6.929e-33
+   [14C]H4         6.929e-33   6.940e-33   -32.159   -32.159     0.001     (0)  
 [14C](4)      6.651e-17
    H[14C]O3-       5.372e-17   4.915e-17   -16.270   -16.308    -0.039     (0)  
    [14C]O2         1.118e-17   1.120e-17   -16.952   -16.951     0.001     (0)  
    CaH[14C]O3+     1.134e-18   1.041e-18   -17.945   -17.983    -0.037     (0)  
-   H[14C]O2[18O]-   1.072e-19   9.807e-20   -18.970   -19.008    -0.039     (0)  
-   H[14C]O[18O]O-   1.072e-19   9.807e-20   -18.970   -19.008    -0.039     (0)  
    H[14C][18O]O2-   1.072e-19   9.807e-20   -18.970   -19.008    -0.039     (0)  
+   H[14C]O[18O]O-   1.072e-19   9.807e-20   -18.970   -19.008    -0.039     (0)  
+   H[14C]O2[18O]-   1.072e-19   9.807e-20   -18.970   -19.008    -0.039     (0)  
    Ca[14C]O3       6.219e-20   6.230e-20   -19.206   -19.206     0.001     (0)  
    [14C]O[18O]     4.649e-20   4.656e-20   -19.333   -19.332     0.001     (0)  
    [14C]O3-2       3.190e-20   2.235e-20   -19.496   -19.651    -0.155     (0)  
    CaH[14C]O2[18O]+   2.264e-21   2.076e-21   -20.645   -20.683    -0.037     (0)  
-   CaH[14C]O[18O]O+   2.264e-21   2.076e-21   -20.645   -20.683    -0.037     (0)  
    CaH[14C][18O]O2+   2.264e-21   2.076e-21   -20.645   -20.683    -0.037     (0)  
+   CaH[14C]O[18O]O+   2.264e-21   2.076e-21   -20.645   -20.683    -0.037     (0)  
    Ca[14C]O2[18O]   3.723e-22   3.729e-22   -21.429   -21.428     0.001     (0)  
+   H[14C][18O]O[18O]-   2.139e-22   1.957e-22   -21.670   -21.708    -0.039     (0)  
    H[14C]O[18O]2-   2.139e-22   1.957e-22   -21.670   -21.708    -0.039     (0)  
    H[14C][18O]2O-   2.139e-22   1.957e-22   -21.670   -21.708    -0.039     (0)  
-   H[14C][18O]O[18O]-   2.139e-22   1.957e-22   -21.670   -21.708    -0.039     (0)  
    [14C]O2[18O]-2   1.910e-22   1.338e-22   -21.719   -21.874    -0.155     (0)  
 [18O](-2)     1.109e-01
    H2[18O]         1.108e-01   1.991e-03    -0.955    -2.701    -1.746     (0)  
    HCO2[18O]-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
    HC[18O]O2-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
+   HCO[18O]O-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
 [18O](0)      0.000e+00
-   O[18O]          0.000e+00   0.000e+00   -69.323   -69.322     0.001     (0)  
-   [18O]2          0.000e+00   0.000e+00   -72.324   -72.323     0.001     (0)  
+   O[18O]          0.000e+00   0.000e+00   -68.682   -68.681     0.001     (0)  
+   [18O]2          0.000e+00   0.000e+00   -71.683   -71.682     0.001     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
   [13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
-  [13C]H4(g)      -16.02    -18.88   -2.86  [13C]H4
+  [13C]H4(g)      -17.30    -20.16   -2.86  [13C]H4
   [13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
   [13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
   [14C][18O]2(g)  -20.85    -22.35   -1.50  [14C][18O]2
-  [14C]H4(g)      -28.02    -30.88   -2.86  [14C]H4
+  [14C]H4(g)      -29.30    -32.16   -2.86  [14C]H4
   [14C]O2(g)      -15.48    -16.95   -1.47  [14C]O2
   [14C]O[18O](g)  -17.86    -19.65   -1.79  [14C]O[18O]
-  [18O]2(g)       -70.03    -72.32   -2.29  [18O]2
+  [18O]2(g)       -69.39    -71.68   -2.29  [18O]2
   C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
   Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
   Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
@@ -15474,14 +15492,14 @@ O(0)          0.000e+00
   CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
   CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
   Calcite          -0.01     -8.49   -8.48  CaCO3
-  CH4(g)          -14.07    -16.93   -2.86  CH4
+  CH4(g)          -15.35    -18.21   -2.86  CH4
   CO2(g)           -1.53     -3.00   -1.47  CO2
   CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-  H2(g)            -9.58    -12.73   -3.15  H2
+  H2(g)            -9.90    -13.05   -3.15  H2
   H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
   H2O(g)           -1.51     -0.00    1.51  H2O
-  O2(g)           -64.03    -66.92   -2.89  O2
-  O[18O](g)       -66.73    -69.62   -2.89  O[18O]
+  O2(g)           -63.39    -66.28   -2.89  O2
+  O[18O](g)       -66.09    -68.98   -2.89  O[18O]
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -15505,6 +15523,12 @@ Beginning of batch-reaction calculations.
 
 Reaction step 1.
 
+WARNING: Maximum iterations exceeded, 100
+
+WARNING: Numerical method failed with this set of convergence parameters.
+
+WARNING: Trying reduced tolerance 1e-16 ...
+
 Using solution 1.	Solution after simulation 62.
 Using solid solution assemblage 1.	With [14C]
 Using reaction 1.	
@@ -15590,14 +15614,14 @@ Calcite                                     5.00e-04
 Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
 Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
 Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1   -1.5543e-12             0
+Alpha 18O HCO3-/H2O(l)                            1   -6.9944e-12             0
 Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
 Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1    -1.623e-09             0
+Alpha 18O CO3-2/H2O(l)                            1   -1.6459e-09             0
 Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
 Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
-Alpha 13C CH4(aq)/CO2(aq)                         1    -1.521e-11             0
-Alpha 14C CH4(aq)/CO2(aq)                         1   -9.1038e-12             0
+Alpha 13C CH4(aq)/CO2(aq)                         1   -4.1078e-12             0
+Alpha 14C CH4(aq)/CO2(aq)                         1   -6.2172e-12             0
 Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
 Alpha 13C Calcite/CO2(aq)                    1.0107        10.641        10.641
 Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
@@ -15615,16 +15639,16 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.989      Charge balance
-                                       pe  =  -2.200      Adjusted to redox equilibrium
+                                       pe  =  -2.004      Adjusted to redox equilibrium
                         Activity of water  =   0.998
                  Ionic strength (mol/kgw)  =   7.138e-03
                        Mass of water (kg)  =   9.971e-01
                  Total alkalinity (eq/kg)  =   4.902e-03
                        Total CO2 (mol/kg)  =   5.840e-03
                          Temperature (°C)  =  25.00
-                  Electrical balance (eq)  =   3.317e-13
+                  Electrical balance (eq)  =   5.720e-13
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
-                               Iterations  =  77
+                               Iterations  =  98 (199 overall)
                                   Total H  = 1.110126e+02
                                   Total O  = 5.540996e+01
 
@@ -15636,15 +15660,15 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
    H3O+            1.111e-07   1.027e-07    -6.954    -6.989    -0.034      0.00
    OH-             1.063e-07   9.713e-08    -6.973    -7.013    -0.039     (0)  
    H2O             5.556e+01   9.980e-01     1.745    -0.001     0.000     18.07
-C(-4)         1.220e-17
-   CH4             1.220e-17   1.222e-17   -16.914   -16.913     0.001     (0)  
+C(-4)         3.344e-19
+   CH4             3.344e-19   3.349e-19   -18.476   -18.475     0.001     (0)  
 C(4)          5.840e-03
    HCO3-           4.703e-03   4.303e-03    -2.328    -2.366    -0.039     (0)  
    CO2             9.958e-04   9.974e-04    -3.002    -3.001     0.001     (0)  
    CaHCO3+         9.932e-05   9.111e-05    -4.003    -4.040    -0.037     (0)  
-   HCO2[18O]-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
    HC[18O]O2-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
+   HCO[18O]O-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
+   HCO2[18O]-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
    CaCO3           5.460e-06   5.469e-06    -5.263    -5.262     0.001     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CO3-2           2.801e-06   1.962e-06    -5.553    -5.707    -0.155     (0)  
@@ -15652,9 +15676,9 @@ C(4)          5.840e-03
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
+   HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HCO[18O]2-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HC[18O]2O-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
-   HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    CO2[18O]-2      1.677e-08   1.175e-08    -7.776    -7.930    -0.155     (0)  
 Ca            2.451e-03
    Ca+2            2.345e-03   1.659e-03    -2.630    -2.780    -0.150     (0)  
@@ -15662,50 +15686,50 @@ Ca            2.451e-03
    CaCO3           5.460e-06   5.469e-06    -5.263    -5.262     0.001     (0)  
    CaH[13C]O3+     1.110e-06   1.019e-06    -5.955    -5.992    -0.037     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    Ca[13C]O3       6.096e-08   6.106e-08    -7.215    -7.214     0.001     (0)  
    CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-H(0)          3.753e-13
-   H2              1.876e-13   1.880e-13   -12.727   -12.726     0.001     (0)  
+H(0)          1.527e-13
+   H2              7.635e-14   7.647e-14   -13.117   -13.117     0.001     (0)  
 O(0)          0.000e+00
-   O2              0.000e+00   0.000e+00   -66.931   -66.930     0.001     (0)  
-   O[18O]          0.000e+00   0.000e+00   -69.330   -69.329     0.001     (0)  
-[13C](-4)     1.352e-19
-   [13C]H4         1.352e-19   1.354e-19   -18.869   -18.868     0.001     (0)  
+   O2              0.000e+00   0.000e+00   -66.149   -66.149     0.001     (0)  
+   O[18O]          0.000e+00   0.000e+00   -68.548   -68.548     0.001     (0)  
+[13C](-4)     3.706e-21
+   [13C]H4         3.706e-21   3.712e-21   -20.431   -20.430     0.001     (0)  
 [13C](4)      6.519e-05
    H[13C]O3-       5.258e-05   4.810e-05    -4.279    -4.318    -0.039     (0)  
    [13C]O2         1.104e-05   1.105e-05    -4.957    -4.956     0.001     (0)  
    CaH[13C]O3+     1.110e-06   1.019e-06    -5.955    -5.992    -0.037     (0)  
-   H[13C]O2[18O]-   1.049e-07   9.598e-08    -6.979    -7.018    -0.039     (0)  
-   H[13C]O[18O]O-   1.049e-07   9.598e-08    -6.979    -7.018    -0.039     (0)  
    H[13C][18O]O2-   1.049e-07   9.598e-08    -6.979    -7.018    -0.039     (0)  
+   H[13C]O[18O]O-   1.049e-07   9.598e-08    -6.979    -7.018    -0.039     (0)  
+   H[13C]O2[18O]-   1.049e-07   9.598e-08    -6.979    -7.018    -0.039     (0)  
    Ca[13C]O3       6.096e-08   6.106e-08    -7.215    -7.214     0.001     (0)  
    [13C]O[18O]     4.589e-08   4.597e-08    -7.338    -7.338     0.001     (0)  
    [13C]O3-2       3.127e-08   2.191e-08    -7.505    -7.659    -0.155     (0)  
+   CaH[13C][18O]O2+   2.215e-09   2.032e-09    -8.655    -8.692    -0.037     (0)  
    CaH[13C]O2[18O]+   2.215e-09   2.032e-09    -8.655    -8.692    -0.037     (0)  
    CaH[13C]O[18O]O+   2.215e-09   2.032e-09    -8.655    -8.692    -0.037     (0)  
-   CaH[13C][18O]O2+   2.215e-09   2.032e-09    -8.655    -8.692    -0.037     (0)  
    Ca[13C]O2[18O]   3.649e-10   3.655e-10    -9.438    -9.437     0.001     (0)  
-   H[13C]O[18O]2-   2.093e-10   1.915e-10    -9.679    -9.718    -0.039     (0)  
-   H[13C][18O]2O-   2.093e-10   1.915e-10    -9.679    -9.718    -0.039     (0)  
    H[13C][18O]O[18O]-   2.093e-10   1.915e-10    -9.679    -9.718    -0.039     (0)  
+   H[13C][18O]2O-   2.093e-10   1.915e-10    -9.679    -9.718    -0.039     (0)  
+   H[13C]O[18O]2-   2.093e-10   1.915e-10    -9.679    -9.718    -0.039     (0)  
    [13C]O2[18O]-2   1.872e-10   1.311e-10    -9.728    -9.882    -0.155     (0)  
-[14C](-4)     1.262e-31
-   [14C]H4         1.262e-31   1.264e-31   -30.899   -30.898     0.001     (0)  
+[14C](-4)     3.458e-33
+   [14C]H4         3.458e-33   3.464e-33   -32.461   -32.460     0.001     (0)  
 [14C](4)      6.127e-17
    H[14C]O3-       4.949e-17   4.528e-17   -16.305   -16.344    -0.039     (0)  
    [14C]O2         1.030e-17   1.032e-17   -16.987   -16.987     0.001     (0)  
    CaH[14C]O3+     1.045e-18   9.587e-19   -17.981   -18.018    -0.037     (0)  
-   H[14C]O2[18O]-   9.875e-20   9.034e-20   -19.005   -19.044    -0.039     (0)  
-   H[14C]O[18O]O-   9.875e-20   9.034e-20   -19.005   -19.044    -0.039     (0)  
    H[14C][18O]O2-   9.875e-20   9.034e-20   -19.005   -19.044    -0.039     (0)  
+   H[14C]O[18O]O-   9.875e-20   9.034e-20   -19.005   -19.044    -0.039     (0)  
+   H[14C]O2[18O]-   9.875e-20   9.034e-20   -19.005   -19.044    -0.039     (0)  
    Ca[14C]O3       5.729e-20   5.739e-20   -19.242   -19.241     0.001     (0)  
    [14C]O[18O]     4.282e-20   4.289e-20   -19.368   -19.368     0.001     (0)  
    [14C]O3-2       2.939e-20   2.059e-20   -19.532   -19.686    -0.155     (0)  
    CaH[14C]O2[18O]+   2.085e-21   1.913e-21   -20.681   -20.718    -0.037     (0)  
-   CaH[14C]O[18O]O+   2.085e-21   1.913e-21   -20.681   -20.718    -0.037     (0)  
    CaH[14C][18O]O2+   2.085e-21   1.913e-21   -20.681   -20.718    -0.037     (0)  
+   CaH[14C]O[18O]O+   2.085e-21   1.913e-21   -20.681   -20.718    -0.037     (0)  
    Ca[14C]O2[18O]   3.429e-22   3.435e-22   -21.465   -21.464     0.001     (0)  
    H[14C]O[18O]2-   1.970e-22   1.802e-22   -21.705   -21.744    -0.039     (0)  
    H[14C][18O]2O-   1.970e-22   1.802e-22   -21.705   -21.744    -0.039     (0)  
@@ -15714,29 +15738,29 @@ O(0)          0.000e+00
 [18O](-2)     1.109e-01
    H2[18O]         1.108e-01   1.991e-03    -0.955    -2.701    -1.746     (0)  
    HCO2[18O]-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
    HC[18O]O2-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
+   HCO[18O]O-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
 [18O](0)      0.000e+00
-   O[18O]          0.000e+00   0.000e+00   -69.330   -69.329     0.001     (0)  
-   [18O]2          0.000e+00   0.000e+00   -72.331   -72.330     0.001     (0)  
+   O[18O]          0.000e+00   0.000e+00   -68.548   -68.548     0.001     (0)  
+   [18O]2          0.000e+00   0.000e+00   -71.550   -71.549     0.001     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
   [13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
-  [13C]H4(g)      -16.01    -18.87   -2.86  [13C]H4
+  [13C]H4(g)      -17.57    -20.43   -2.86  [13C]H4
   [13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
   [13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
   [14C][18O]2(g)  -20.88    -22.39   -1.50  [14C][18O]2
-  [14C]H4(g)      -28.04    -30.90   -2.86  [14C]H4
+  [14C]H4(g)      -29.60    -32.46   -2.86  [14C]H4
   [14C]O2(g)      -15.52    -16.99   -1.47  [14C]O2
   [14C]O[18O](g)  -17.90    -19.69   -1.79  [14C]O[18O]
-  [18O]2(g)       -70.04    -72.33   -2.29  [18O]2
+  [18O]2(g)       -69.26    -71.55   -2.29  [18O]2
   C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
   Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
   Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
@@ -15750,14 +15774,14 @@ O(0)          0.000e+00
   CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
   CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
   Calcite          -0.01     -8.49   -8.48  CaCO3
-  CH4(g)          -14.05    -16.91   -2.86  CH4
+  CH4(g)          -15.62    -18.48   -2.86  CH4
   CO2(g)           -1.53     -3.00   -1.47  CO2
   CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-  H2(g)            -9.58    -12.73   -3.15  H2
+  H2(g)            -9.97    -13.12   -3.15  H2
   H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
   H2O(g)           -1.51     -0.00    1.51  H2O
-  O2(g)           -64.04    -66.93   -2.89  O2
-  O[18O](g)       -66.74    -69.63   -2.89  O[18O]
+  O2(g)           -63.26    -66.15   -2.89  O2
+  O[18O](g)       -65.96    -68.85   -2.89  O[18O]
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -15872,14 +15896,14 @@ Calcite                                     5.00e-04
 Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
 Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
 Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1   -4.5519e-12             0
+Alpha 18O HCO3-/H2O(l)                            1   -1.3323e-12             0
 Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
 Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1   -1.6628e-09             0
+Alpha 18O CO3-2/H2O(l)                            1   -1.5477e-09             0
 Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
 Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
-Alpha 13C CH4(aq)/CO2(aq)                         1   -3.3307e-12             0
-Alpha 14C CH4(aq)/CO2(aq)                         1   -1.1213e-11             0
+Alpha 13C CH4(aq)/CO2(aq)                         1   -1.5543e-11             0
+Alpha 14C CH4(aq)/CO2(aq)                         1     4.885e-12             0
 Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
 Alpha 13C Calcite/CO2(aq)                    1.0107        10.641        10.641
 Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
@@ -15897,16 +15921,16 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.989      Charge balance
-                                       pe  =  -2.227      Adjusted to redox equilibrium
+                                       pe  =  -2.051      Adjusted to redox equilibrium
                         Activity of water  =   0.998
                  Ionic strength (mol/kgw)  =   7.138e-03
                        Mass of water (kg)  =   9.971e-01
                  Total alkalinity (eq/kg)  =   4.902e-03
                        Total CO2 (mol/kg)  =   5.840e-03
                          Temperature (°C)  =  25.00
-                  Electrical balance (eq)  =   3.317e-13
+                  Electrical balance (eq)  =   5.720e-13
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
-                               Iterations  =  78 (179 overall)
+                               Iterations  = 118 (219 overall)
                                   Total H  = 1.110126e+02
                                   Total O  = 5.540996e+01
 
@@ -15918,25 +15942,25 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
    H3O+            1.111e-07   1.027e-07    -6.954    -6.989    -0.034      0.00
    OH-             1.063e-07   9.713e-08    -6.973    -7.013    -0.039     (0)  
    H2O             5.556e+01   9.980e-01     1.745    -0.001     0.000     18.07
-C(-4)         2.004e-17
-   CH4             2.004e-17   2.007e-17   -16.698   -16.697     0.001     (0)  
+C(-4)         7.807e-19
+   CH4             7.807e-19   7.820e-19   -18.107   -18.107     0.001     (0)  
 C(4)          5.840e-03
    HCO3-           4.703e-03   4.303e-03    -2.328    -2.366    -0.039     (0)  
    CO2             9.958e-04   9.974e-04    -3.002    -3.001     0.001     (0)  
    CaHCO3+         9.932e-05   9.111e-05    -4.003    -4.040    -0.037     (0)  
-   HCO2[18O]-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
    HCO[18O]O-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
+   HCO2[18O]-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
    HC[18O]O2-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
    CaCO3           5.460e-06   5.469e-06    -5.263    -5.262     0.001     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CO3-2           2.801e-06   1.962e-06    -5.553    -5.707    -0.155     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
+   HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HCO[18O]2-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HC[18O]2O-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
-   HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    CO2[18O]-2      1.677e-08   1.175e-08    -7.776    -7.930    -0.155     (0)  
 Ca            2.451e-03
    Ca+2            2.345e-03   1.659e-03    -2.630    -2.780    -0.150     (0)  
@@ -15944,23 +15968,23 @@ Ca            2.451e-03
    CaCO3           5.460e-06   5.469e-06    -5.263    -5.262     0.001     (0)  
    CaH[13C]O3+     1.110e-06   1.019e-06    -5.955    -5.992    -0.037     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    Ca[13C]O3       6.096e-08   6.106e-08    -7.215    -7.214     0.001     (0)  
    CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-H(0)          4.248e-13
-   H2              2.124e-13   2.128e-13   -12.673   -12.672     0.001     (0)  
+H(0)          1.888e-13
+   H2              9.438e-14   9.453e-14   -13.025   -13.024     0.001     (0)  
 O(0)          0.000e+00
-   O2              0.000e+00   0.000e+00   -67.038   -67.038     0.001     (0)  
-   O[18O]          0.000e+00   0.000e+00   -69.437   -69.437     0.001     (0)  
-[13C](-4)     2.221e-19
-   [13C]H4         2.221e-19   2.224e-19   -18.653   -18.653     0.001     (0)  
+   O2              0.000e+00   0.000e+00   -66.334   -66.333     0.001     (0)  
+   O[18O]          0.000e+00   0.000e+00   -68.733   -68.732     0.001     (0)  
+[13C](-4)     8.653e-21
+   [13C]H4         8.653e-21   8.667e-21   -20.063   -20.062     0.001     (0)  
 [13C](4)      6.519e-05
    H[13C]O3-       5.258e-05   4.810e-05    -4.279    -4.318    -0.039     (0)  
    [13C]O2         1.104e-05   1.105e-05    -4.957    -4.956     0.001     (0)  
    CaH[13C]O3+     1.110e-06   1.019e-06    -5.955    -5.992    -0.037     (0)  
-   H[13C]O2[18O]-   1.049e-07   9.598e-08    -6.979    -7.018    -0.039     (0)  
    H[13C]O[18O]O-   1.049e-07   9.598e-08    -6.979    -7.018    -0.039     (0)  
+   H[13C]O2[18O]-   1.049e-07   9.598e-08    -6.979    -7.018    -0.039     (0)  
    H[13C][18O]O2-   1.049e-07   9.598e-08    -6.979    -7.018    -0.039     (0)  
    Ca[13C]O3       6.096e-08   6.106e-08    -7.215    -7.214     0.001     (0)  
    [13C]O[18O]     4.589e-08   4.597e-08    -7.338    -7.338     0.001     (0)  
@@ -15969,56 +15993,56 @@ O(0)          0.000e+00
    CaH[13C]O[18O]O+   2.215e-09   2.032e-09    -8.655    -8.692    -0.037     (0)  
    CaH[13C][18O]O2+   2.215e-09   2.032e-09    -8.655    -8.692    -0.037     (0)  
    Ca[13C]O2[18O]   3.649e-10   3.655e-10    -9.438    -9.437     0.001     (0)  
-   H[13C]O[18O]2-   2.093e-10   1.915e-10    -9.679    -9.718    -0.039     (0)  
-   H[13C][18O]2O-   2.093e-10   1.915e-10    -9.679    -9.718    -0.039     (0)  
    H[13C][18O]O[18O]-   2.093e-10   1.915e-10    -9.679    -9.718    -0.039     (0)  
+   H[13C][18O]2O-   2.093e-10   1.915e-10    -9.679    -9.718    -0.039     (0)  
+   H[13C]O[18O]2-   2.093e-10   1.915e-10    -9.679    -9.718    -0.039     (0)  
    [13C]O2[18O]-2   1.872e-10   1.311e-10    -9.728    -9.882    -0.155     (0)  
-[14C](-4)     1.909e-31
-   [14C]H4         1.909e-31   1.912e-31   -30.719   -30.718     0.001     (0)  
+[14C](-4)     7.438e-33
+   [14C]H4         7.438e-33   7.451e-33   -32.129   -32.128     0.001     (0)  
 [14C](4)      5.644e-17
    H[14C]O3-       4.559e-17   4.171e-17   -16.341   -16.380    -0.039     (0)  
    [14C]O2         9.487e-18   9.503e-18   -17.023   -17.022     0.001     (0)  
    CaH[14C]O3+     9.628e-19   8.832e-19   -18.016   -18.054    -0.037     (0)  
-   H[14C]O2[18O]-   9.097e-20   8.322e-20   -19.041   -19.080    -0.039     (0)  
-   H[14C]O[18O]O-   9.097e-20   8.322e-20   -19.041   -19.080    -0.039     (0)  
    H[14C][18O]O2-   9.097e-20   8.322e-20   -19.041   -19.080    -0.039     (0)  
+   H[14C]O[18O]O-   9.097e-20   8.322e-20   -19.041   -19.080    -0.039     (0)  
+   H[14C]O2[18O]-   9.097e-20   8.322e-20   -19.041   -19.080    -0.039     (0)  
    Ca[14C]O3       5.278e-20   5.287e-20   -19.278   -19.277     0.001     (0)  
    [14C]O[18O]     3.945e-20   3.952e-20   -19.404   -19.403     0.001     (0)  
    [14C]O3-2       2.708e-20   1.897e-20   -19.567   -19.722    -0.155     (0)  
    CaH[14C]O2[18O]+   1.921e-21   1.762e-21   -20.716   -20.754    -0.037     (0)  
-   CaH[14C]O[18O]O+   1.921e-21   1.762e-21   -20.716   -20.754    -0.037     (0)  
    CaH[14C][18O]O2+   1.921e-21   1.762e-21   -20.716   -20.754    -0.037     (0)  
+   CaH[14C]O[18O]O+   1.921e-21   1.762e-21   -20.716   -20.754    -0.037     (0)  
    Ca[14C]O2[18O]   3.159e-22   3.164e-22   -21.500   -21.500     0.001     (0)  
-   H[14C]O[18O]2-   1.815e-22   1.660e-22   -21.741   -21.780    -0.039     (0)  
    H[14C][18O]2O-   1.815e-22   1.660e-22   -21.741   -21.780    -0.039     (0)  
    H[14C][18O]O[18O]-   1.815e-22   1.660e-22   -21.741   -21.780    -0.039     (0)  
+   H[14C]O[18O]2-   1.815e-22   1.660e-22   -21.741   -21.780    -0.039     (0)  
    [14C]O2[18O]-2   1.621e-22   1.135e-22   -21.790   -21.945    -0.155     (0)  
 [18O](-2)     1.109e-01
    H2[18O]         1.108e-01   1.991e-03    -0.955    -2.701    -1.746     (0)  
    HCO2[18O]-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
    HC[18O]O2-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
+   HCO[18O]O-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
 [18O](0)      0.000e+00
-   O[18O]          0.000e+00   0.000e+00   -69.437   -69.437     0.001     (0)  
-   [18O]2          0.000e+00   0.000e+00   -72.438   -72.438     0.001     (0)  
+   O[18O]          0.000e+00   0.000e+00   -68.733   -68.732     0.001     (0)  
+   [18O]2          0.000e+00   0.000e+00   -71.734   -71.733     0.001     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
   [13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
-  [13C]H4(g)      -15.79    -18.65   -2.86  [13C]H4
+  [13C]H4(g)      -17.20    -20.06   -2.86  [13C]H4
   [13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
   [13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
   [14C][18O]2(g)  -20.92    -22.42   -1.50  [14C][18O]2
-  [14C]H4(g)      -27.86    -30.72   -2.86  [14C]H4
+  [14C]H4(g)      -29.27    -32.13   -2.86  [14C]H4
   [14C]O2(g)      -15.55    -17.02   -1.47  [14C]O2
   [14C]O[18O](g)  -17.94    -19.72   -1.79  [14C]O[18O]
-  [18O]2(g)       -70.15    -72.44   -2.29  [18O]2
+  [18O]2(g)       -69.44    -71.73   -2.29  [18O]2
   C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
   Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
   Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
@@ -16032,14 +16056,14 @@ O(0)          0.000e+00
   CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
   CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
   Calcite          -0.01     -8.49   -8.48  CaCO3
-  CH4(g)          -13.84    -16.70   -2.86  CH4
+  CH4(g)          -15.25    -18.11   -2.86  CH4
   CO2(g)           -1.53     -3.00   -1.47  CO2
   CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-  H2(g)            -9.52    -12.67   -3.15  H2
+  H2(g)            -9.87    -13.02   -3.15  H2
   H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
   H2O(g)           -1.51     -0.00    1.51  H2O
-  O2(g)           -64.15    -67.04   -2.89  O2
-  O[18O](g)       -66.85    -69.74   -2.89  O[18O]
+  O2(g)           -63.44    -66.33   -2.89  O2
+  O[18O](g)       -66.14    -69.03   -2.89  O[18O]
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -16148,14 +16172,14 @@ Calcite                                     5.00e-04
 Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
 Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
 Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1   -3.2196e-12             0
+Alpha 18O HCO3-/H2O(l)                            1    -4.996e-12             0
 Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
 Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1   -1.6089e-09             0
+Alpha 18O CO3-2/H2O(l)                            1   -1.5606e-09             0
 Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
 Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
-Alpha 13C CH4(aq)/CO2(aq)                         1    2.2204e-13             0
-Alpha 14C CH4(aq)/CO2(aq)                         1    8.2157e-12             0
+Alpha 13C CH4(aq)/CO2(aq)                         1     5.107e-12             0
+Alpha 14C CH4(aq)/CO2(aq)                         1     5.107e-12             0
 Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
 Alpha 13C Calcite/CO2(aq)                    1.0107        10.641        10.641
 Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
@@ -16173,16 +16197,16 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.989      Charge balance
-                                       pe  =  -2.256      Adjusted to redox equilibrium
+                                       pe  =  -2.145      Adjusted to redox equilibrium
                         Activity of water  =   0.998
                  Ionic strength (mol/kgw)  =   7.138e-03
                        Mass of water (kg)  =   9.971e-01
                  Total alkalinity (eq/kg)  =   4.902e-03
                        Total CO2 (mol/kg)  =   5.840e-03
                          Temperature (°C)  =  25.00
-                  Electrical balance (eq)  =   3.317e-13
+                  Electrical balance (eq)  =   5.720e-13
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
-                               Iterations  =  51
+                               Iterations  =  89
                                   Total H  = 1.110126e+02
                                   Total O  = 5.540996e+01
 
@@ -16194,15 +16218,15 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
    H3O+            1.111e-07   1.027e-07    -6.954    -6.989    -0.034      0.00
    OH-             1.063e-07   9.713e-08    -6.973    -7.013    -0.039     (0)  
    H2O             5.556e+01   9.980e-01     1.745    -0.001     0.000     18.07
-C(-4)         3.407e-17
-   CH4             3.407e-17   3.413e-17   -16.468   -16.467     0.001     (0)  
+C(-4)         4.479e-18
+   CH4             4.479e-18   4.486e-18   -17.349   -17.348     0.001     (0)  
 C(4)          5.840e-03
    HCO3-           4.703e-03   4.303e-03    -2.328    -2.366    -0.039     (0)  
    CO2             9.958e-04   9.974e-04    -3.002    -3.001     0.001     (0)  
    CaHCO3+         9.932e-05   9.111e-05    -4.003    -4.040    -0.037     (0)  
    HCO2[18O]-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
    HC[18O]O2-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
+   HCO[18O]O-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
    CaCO3           5.460e-06   5.469e-06    -5.263    -5.262     0.001     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CO3-2           2.801e-06   1.962e-06    -5.553    -5.707    -0.155     (0)  
@@ -16210,9 +16234,9 @@ C(4)          5.840e-03
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
+   HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HCO[18O]2-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HC[18O]2O-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
-   HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    CO2[18O]-2      1.677e-08   1.175e-08    -7.776    -7.930    -0.155     (0)  
 Ca            2.451e-03
    Ca+2            2.345e-03   1.659e-03    -2.630    -2.780    -0.150     (0)  
@@ -16220,81 +16244,81 @@ Ca            2.451e-03
    CaCO3           5.460e-06   5.469e-06    -5.263    -5.262     0.001     (0)  
    CaH[13C]O3+     1.110e-06   1.019e-06    -5.955    -5.992    -0.037     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    Ca[13C]O3       6.096e-08   6.106e-08    -7.215    -7.214     0.001     (0)  
    CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-H(0)          4.851e-13
-   H2              2.426e-13   2.430e-13   -12.615   -12.614     0.001     (0)  
+H(0)          2.921e-13
+   H2              1.461e-13   1.463e-13   -12.835   -12.835     0.001     (0)  
 O(0)          0.000e+00
-   O2              0.000e+00   0.000e+00   -67.154   -67.153     0.001     (0)  
-   O[18O]          0.000e+00   0.000e+00   -69.553   -69.552     0.001     (0)  
-[13C](-4)     3.776e-19
-   [13C]H4         3.776e-19   3.782e-19   -18.423   -18.422     0.001     (0)  
+   O2              0.000e+00   0.000e+00   -66.713   -66.712     0.001     (0)  
+   O[18O]          0.000e+00   0.000e+00   -69.112   -69.111     0.001     (0)  
+[13C](-4)     4.964e-20
+   [13C]H4         4.964e-20   4.972e-20   -19.304   -19.303     0.001     (0)  
 [13C](4)      6.519e-05
    H[13C]O3-       5.258e-05   4.811e-05    -4.279    -4.318    -0.039     (0)  
    [13C]O2         1.104e-05   1.105e-05    -4.957    -4.956     0.001     (0)  
    CaH[13C]O3+     1.110e-06   1.019e-06    -5.955    -5.992    -0.037     (0)  
    H[13C]O2[18O]-   1.049e-07   9.598e-08    -6.979    -7.018    -0.039     (0)  
-   H[13C]O[18O]O-   1.049e-07   9.598e-08    -6.979    -7.018    -0.039     (0)  
    H[13C][18O]O2-   1.049e-07   9.598e-08    -6.979    -7.018    -0.039     (0)  
+   H[13C]O[18O]O-   1.049e-07   9.598e-08    -6.979    -7.018    -0.039     (0)  
    Ca[13C]O3       6.096e-08   6.106e-08    -7.215    -7.214     0.001     (0)  
    [13C]O[18O]     4.589e-08   4.597e-08    -7.338    -7.338     0.001     (0)  
    [13C]O3-2       3.127e-08   2.191e-08    -7.505    -7.659    -0.155     (0)  
-   CaH[13C]O2[18O]+   2.215e-09   2.032e-09    -8.655    -8.692    -0.037     (0)  
    CaH[13C]O[18O]O+   2.215e-09   2.032e-09    -8.655    -8.692    -0.037     (0)  
    CaH[13C][18O]O2+   2.215e-09   2.032e-09    -8.655    -8.692    -0.037     (0)  
+   CaH[13C]O2[18O]+   2.215e-09   2.032e-09    -8.655    -8.692    -0.037     (0)  
    Ca[13C]O2[18O]   3.649e-10   3.655e-10    -9.438    -9.437     0.001     (0)  
-   H[13C]O[18O]2-   2.093e-10   1.915e-10    -9.679    -9.718    -0.039     (0)  
-   H[13C][18O]2O-   2.093e-10   1.915e-10    -9.679    -9.718    -0.039     (0)  
    H[13C][18O]O[18O]-   2.093e-10   1.915e-10    -9.679    -9.718    -0.039     (0)  
+   H[13C][18O]2O-   2.093e-10   1.915e-10    -9.679    -9.718    -0.039     (0)  
+   H[13C]O[18O]2-   2.093e-10   1.915e-10    -9.679    -9.718    -0.039     (0)  
    [13C]O2[18O]-2   1.872e-10   1.311e-10    -9.728    -9.882    -0.155     (0)  
-[14C](-4)     2.990e-31
-   [14C]H4         2.990e-31   2.995e-31   -30.524   -30.524     0.001     (0)  
+[14C](-4)     3.931e-32
+   [14C]H4         3.931e-32   3.938e-32   -31.405   -31.405     0.001     (0)  
 [14C](4)      5.200e-17
    H[14C]O3-       4.200e-17   3.843e-17   -16.377   -16.415    -0.039     (0)  
    [14C]O2         8.740e-18   8.754e-18   -17.058   -17.058     0.001     (0)  
    CaH[14C]O3+     8.870e-19   8.136e-19   -18.052   -18.090    -0.037     (0)  
-   H[14C]O2[18O]-   8.380e-20   7.667e-20   -19.077   -19.115    -0.039     (0)  
-   H[14C]O[18O]O-   8.380e-20   7.667e-20   -19.077   -19.115    -0.039     (0)  
    H[14C][18O]O2-   8.380e-20   7.667e-20   -19.077   -19.115    -0.039     (0)  
+   H[14C]O[18O]O-   8.380e-20   7.667e-20   -19.077   -19.115    -0.039     (0)  
+   H[14C]O2[18O]-   8.380e-20   7.667e-20   -19.077   -19.115    -0.039     (0)  
    Ca[14C]O3       4.862e-20   4.870e-20   -19.313   -19.312     0.001     (0)  
    [14C]O[18O]     3.634e-20   3.640e-20   -19.440   -19.439     0.001     (0)  
    [14C]O3-2       2.494e-20   1.747e-20   -19.603   -19.758    -0.155     (0)  
    CaH[14C]O2[18O]+   1.770e-21   1.623e-21   -20.752   -20.790    -0.037     (0)  
-   CaH[14C]O[18O]O+   1.770e-21   1.623e-21   -20.752   -20.790    -0.037     (0)  
    CaH[14C][18O]O2+   1.770e-21   1.623e-21   -20.752   -20.790    -0.037     (0)  
+   CaH[14C]O[18O]O+   1.770e-21   1.623e-21   -20.752   -20.790    -0.037     (0)  
    Ca[14C]O2[18O]   2.910e-22   2.915e-22   -21.536   -21.535     0.001     (0)  
+   H[14C][18O]O[18O]-   1.672e-22   1.530e-22   -21.777   -21.815    -0.039     (0)  
    H[14C]O[18O]2-   1.672e-22   1.530e-22   -21.777   -21.815    -0.039     (0)  
    H[14C][18O]2O-   1.672e-22   1.530e-22   -21.777   -21.815    -0.039     (0)  
-   H[14C][18O]O[18O]-   1.672e-22   1.530e-22   -21.777   -21.815    -0.039     (0)  
    [14C]O2[18O]-2   1.493e-22   1.046e-22   -21.826   -21.981    -0.155     (0)  
 [18O](-2)     1.109e-01
    H2[18O]         1.108e-01   1.991e-03    -0.955    -2.701    -1.746     (0)  
    HCO2[18O]-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
    HC[18O]O2-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
+   HCO[18O]O-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
 [18O](0)      0.000e+00
-   O[18O]          0.000e+00   0.000e+00   -69.553   -69.552     0.001     (0)  
-   [18O]2          0.000e+00   0.000e+00   -72.554   -72.553     0.001     (0)  
+   O[18O]          0.000e+00   0.000e+00   -69.112   -69.111     0.001     (0)  
+   [18O]2          0.000e+00   0.000e+00   -72.113   -72.112     0.001     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
   [13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
-  [13C]H4(g)      -15.56    -18.42   -2.86  [13C]H4
+  [13C]H4(g)      -16.44    -19.30   -2.86  [13C]H4
   [13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
   [13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
   [14C][18O]2(g)  -20.95    -22.46   -1.50  [14C][18O]2
-  [14C]H4(g)      -27.66    -30.52   -2.86  [14C]H4
+  [14C]H4(g)      -28.54    -31.40   -2.86  [14C]H4
   [14C]O2(g)      -15.59    -17.06   -1.47  [14C]O2
   [14C]O[18O](g)  -17.97    -19.76   -1.79  [14C]O[18O]
-  [18O]2(g)       -70.26    -72.55   -2.29  [18O]2
+  [18O]2(g)       -69.82    -72.11   -2.29  [18O]2
   C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
   Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
   Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
@@ -16308,14 +16332,14 @@ O(0)          0.000e+00
   CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
   CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
   Calcite          -0.01     -8.49   -8.48  CaCO3
-  CH4(g)          -13.61    -16.47   -2.86  CH4
+  CH4(g)          -14.49    -17.35   -2.86  CH4
   CO2(g)           -1.53     -3.00   -1.47  CO2
   CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-  H2(g)            -9.46    -12.61   -3.15  H2
+  H2(g)            -9.68    -12.83   -3.15  H2
   H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
   H2O(g)           -1.51     -0.00    1.51  H2O
-  O2(g)           -64.26    -67.15   -2.89  O2
-  O[18O](g)       -66.96    -69.85   -2.89  O[18O]
+  O2(g)           -63.82    -66.71   -2.89  O2
+  O[18O](g)       -66.52    -69.41   -2.89  O[18O]
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -16430,14 +16454,14 @@ Calcite                                     5.00e-04
 Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
 Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
 Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1    -4.774e-12             0
+Alpha 18O HCO3-/H2O(l)                            1   -1.7764e-12             0
 Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
 Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1   -1.7167e-09             0
+Alpha 18O CO3-2/H2O(l)                            1   -1.7349e-09             0
 Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
 Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
-Alpha 13C CH4(aq)/CO2(aq)                         1   -3.3307e-12             0
-Alpha 14C CH4(aq)/CO2(aq)                         1    8.8818e-12             0
+Alpha 13C CH4(aq)/CO2(aq)                         1    1.5543e-11             0
+Alpha 14C CH4(aq)/CO2(aq)                         1    7.3275e-12             0
 Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
 Alpha 13C Calcite/CO2(aq)                    1.0107        10.641        10.641
 Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
@@ -16455,16 +16479,16 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.989      Charge balance
-                                       pe  =  -2.217      Adjusted to redox equilibrium
+                                       pe  =  -2.029      Adjusted to redox equilibrium
                         Activity of water  =   0.998
                  Ionic strength (mol/kgw)  =   7.138e-03
                        Mass of water (kg)  =   9.971e-01
                  Total alkalinity (eq/kg)  =   4.902e-03
                        Total CO2 (mol/kg)  =   5.840e-03
                          Temperature (°C)  =  25.00
-                  Electrical balance (eq)  =   3.317e-13
+                  Electrical balance (eq)  =   5.720e-13
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
-                               Iterations  = 119 (220 overall)
+                               Iterations  = 178 (279 overall)
                                   Total H  = 1.110126e+02
                                   Total O  = 5.540996e+01
 
@@ -16476,25 +16500,25 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
    H3O+            1.111e-07   1.027e-07    -6.954    -6.989    -0.034      0.00
    OH-             1.063e-07   9.713e-08    -6.973    -7.013    -0.039     (0)  
    H2O             5.556e+01   9.980e-01     1.745    -0.001     0.000     18.07
-C(-4)         1.684e-17
-   CH4             1.684e-17   1.687e-17   -16.774   -16.773     0.001     (0)  
+C(-4)         5.279e-19
+   CH4             5.279e-19   5.287e-19   -18.277   -18.277     0.001     (0)  
 C(4)          5.840e-03
    HCO3-           4.703e-03   4.303e-03    -2.328    -2.366    -0.039     (0)  
    CO2             9.958e-04   9.974e-04    -3.002    -3.001     0.001     (0)  
    CaHCO3+         9.932e-05   9.111e-05    -4.003    -4.040    -0.037     (0)  
-   HCO2[18O]-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
    HC[18O]O2-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
+   HCO[18O]O-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
+   HCO2[18O]-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
    CaCO3           5.460e-06   5.469e-06    -5.263    -5.262     0.001     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CO3-2           2.801e-06   1.962e-06    -5.553    -5.707    -0.155     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
+   HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HCO[18O]2-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HC[18O]2O-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
-   HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    CO2[18O]-2      1.677e-08   1.175e-08    -7.776    -7.930    -0.155     (0)  
 Ca            2.451e-03
    Ca+2            2.345e-03   1.659e-03    -2.630    -2.780    -0.150     (0)  
@@ -16502,50 +16526,50 @@ Ca            2.451e-03
    CaCO3           5.460e-06   5.469e-06    -5.263    -5.262     0.001     (0)  
    CaH[13C]O3+     1.110e-06   1.019e-06    -5.955    -5.992    -0.037     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    Ca[13C]O3       6.096e-08   6.106e-08    -7.215    -7.214     0.001     (0)  
    CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-H(0)          4.068e-13
-   H2              2.034e-13   2.037e-13   -12.692   -12.691     0.001     (0)  
+H(0)          1.712e-13
+   H2              8.558e-14   8.572e-14   -13.068   -13.067     0.001     (0)  
 O(0)          0.000e+00
-   O2              0.000e+00   0.000e+00   -67.001   -67.000     0.001     (0)  
-   O[18O]          0.000e+00   0.000e+00   -69.400   -69.399     0.001     (0)  
-[13C](-4)     1.866e-19
-   [13C]H4         1.866e-19   1.869e-19   -18.729   -18.728     0.001     (0)  
+   O2              0.000e+00   0.000e+00   -66.249   -66.248     0.001     (0)  
+   O[18O]          0.000e+00   0.000e+00   -68.648   -68.647     0.001     (0)  
+[13C](-4)     5.850e-21
+   [13C]H4         5.850e-21   5.860e-21   -20.233   -20.232     0.001     (0)  
 [13C](4)      6.519e-05
    H[13C]O3-       5.258e-05   4.811e-05    -4.279    -4.318    -0.039     (0)  
    [13C]O2         1.104e-05   1.105e-05    -4.957    -4.956     0.001     (0)  
    CaH[13C]O3+     1.110e-06   1.019e-06    -5.955    -5.992    -0.037     (0)  
-   H[13C]O2[18O]-   1.049e-07   9.598e-08    -6.979    -7.018    -0.039     (0)  
-   H[13C]O[18O]O-   1.049e-07   9.598e-08    -6.979    -7.018    -0.039     (0)  
    H[13C][18O]O2-   1.049e-07   9.598e-08    -6.979    -7.018    -0.039     (0)  
+   H[13C]O[18O]O-   1.049e-07   9.598e-08    -6.979    -7.018    -0.039     (0)  
+   H[13C]O2[18O]-   1.049e-07   9.598e-08    -6.979    -7.018    -0.039     (0)  
    Ca[13C]O3       6.096e-08   6.106e-08    -7.215    -7.214     0.001     (0)  
    [13C]O[18O]     4.589e-08   4.597e-08    -7.338    -7.338     0.001     (0)  
    [13C]O3-2       3.127e-08   2.191e-08    -7.505    -7.659    -0.155     (0)  
+   CaH[13C][18O]O2+   2.215e-09   2.032e-09    -8.655    -8.692    -0.037     (0)  
    CaH[13C]O2[18O]+   2.215e-09   2.032e-09    -8.655    -8.692    -0.037     (0)  
    CaH[13C]O[18O]O+   2.215e-09   2.032e-09    -8.655    -8.692    -0.037     (0)  
-   CaH[13C][18O]O2+   2.215e-09   2.032e-09    -8.655    -8.692    -0.037     (0)  
    Ca[13C]O2[18O]   3.649e-10   3.655e-10    -9.438    -9.437     0.001     (0)  
-   H[13C]O[18O]2-   2.093e-10   1.915e-10    -9.679    -9.718    -0.039     (0)  
-   H[13C][18O]2O-   2.093e-10   1.915e-10    -9.679    -9.718    -0.039     (0)  
    H[13C][18O]O[18O]-   2.093e-10   1.915e-10    -9.679    -9.718    -0.039     (0)  
+   H[13C][18O]2O-   2.093e-10   1.915e-10    -9.679    -9.718    -0.039     (0)  
+   H[13C]O[18O]2-   2.093e-10   1.915e-10    -9.679    -9.718    -0.039     (0)  
    [13C]O2[18O]-2   1.872e-10   1.311e-10    -9.728    -9.882    -0.155     (0)  
-[14C](-4)     1.362e-31
-   [14C]H4         1.362e-31   1.364e-31   -30.866   -30.865     0.001     (0)  
+[14C](-4)     4.268e-33
+   [14C]H4         4.268e-33   4.275e-33   -32.370   -32.369     0.001     (0)  
 [14C](4)      4.790e-17
    H[14C]O3-       3.869e-17   3.540e-17   -16.412   -16.451    -0.039     (0)  
    [14C]O2         8.051e-18   8.065e-18   -17.094   -17.093     0.001     (0)  
    CaH[14C]O3+     8.171e-19   7.495e-19   -18.088   -18.125    -0.037     (0)  
-   H[14C]O2[18O]-   7.720e-20   7.063e-20   -19.112   -19.151    -0.039     (0)  
-   H[14C]O[18O]O-   7.720e-20   7.063e-20   -19.112   -19.151    -0.039     (0)  
    H[14C][18O]O2-   7.720e-20   7.063e-20   -19.112   -19.151    -0.039     (0)  
+   H[14C]O[18O]O-   7.720e-20   7.063e-20   -19.112   -19.151    -0.039     (0)  
+   H[14C]O2[18O]-   7.720e-20   7.063e-20   -19.112   -19.151    -0.039     (0)  
    Ca[14C]O3       4.479e-20   4.487e-20   -19.349   -19.348     0.001     (0)  
    [14C]O[18O]     3.348e-20   3.354e-20   -19.475   -19.475     0.001     (0)  
    [14C]O3-2       2.298e-20   1.610e-20   -19.639   -19.793    -0.155     (0)  
    CaH[14C]O2[18O]+   1.630e-21   1.495e-21   -20.788   -20.825    -0.037     (0)  
-   CaH[14C]O[18O]O+   1.630e-21   1.495e-21   -20.788   -20.825    -0.037     (0)  
    CaH[14C][18O]O2+   1.630e-21   1.495e-21   -20.788   -20.825    -0.037     (0)  
+   CaH[14C]O[18O]O+   1.630e-21   1.495e-21   -20.788   -20.825    -0.037     (0)  
    Ca[14C]O2[18O]   2.681e-22   2.686e-22   -21.572   -21.571     0.001     (0)  
    H[14C]O[18O]2-   1.540e-22   1.409e-22   -21.812   -21.851    -0.039     (0)  
    H[14C][18O]2O-   1.540e-22   1.409e-22   -21.812   -21.851    -0.039     (0)  
@@ -16554,29 +16578,29 @@ O(0)          0.000e+00
 [18O](-2)     1.109e-01
    H2[18O]         1.108e-01   1.991e-03    -0.955    -2.701    -1.746     (0)  
    HCO2[18O]-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
    HC[18O]O2-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
+   HCO[18O]O-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
 [18O](0)      0.000e+00
-   O[18O]          0.000e+00   0.000e+00   -69.400   -69.399     0.001     (0)  
-   [18O]2          0.000e+00   0.000e+00   -72.401   -72.400     0.001     (0)  
+   O[18O]          0.000e+00   0.000e+00   -68.648   -68.647     0.001     (0)  
+   [18O]2          0.000e+00   0.000e+00   -71.649   -71.648     0.001     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
   [13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
-  [13C]H4(g)      -15.87    -18.73   -2.86  [13C]H4
+  [13C]H4(g)      -17.37    -20.23   -2.86  [13C]H4
   [13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
   [13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
   [14C][18O]2(g)  -20.99    -22.49   -1.50  [14C][18O]2
-  [14C]H4(g)      -28.01    -30.87   -2.86  [14C]H4
+  [14C]H4(g)      -29.51    -32.37   -2.86  [14C]H4
   [14C]O2(g)      -15.62    -17.09   -1.47  [14C]O2
   [14C]O[18O](g)  -18.01    -19.79   -1.79  [14C]O[18O]
-  [18O]2(g)       -70.11    -72.40   -2.29  [18O]2
+  [18O]2(g)       -69.36    -71.65   -2.29  [18O]2
   C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
   Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
   Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
@@ -16590,14 +16614,14 @@ O(0)          0.000e+00
   CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
   CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
   Calcite          -0.01     -8.49   -8.48  CaCO3
-  CH4(g)          -13.91    -16.77   -2.86  CH4
+  CH4(g)          -15.42    -18.28   -2.86  CH4
   CO2(g)           -1.53     -3.00   -1.47  CO2
   CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-  H2(g)            -9.54    -12.69   -3.15  H2
+  H2(g)            -9.92    -13.07   -3.15  H2
   H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
   H2O(g)           -1.51     -0.00    1.51  H2O
-  O2(g)           -64.11    -67.00   -2.89  O2
-  O[18O](g)       -66.81    -69.70   -2.89  O[18O]
+  O2(g)           -63.36    -66.25   -2.89  O2
+  O[18O](g)       -66.06    -68.95   -2.89  O[18O]
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -16712,14 +16736,14 @@ Calcite                                     5.00e-04
 Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
 Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
 Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1   -4.3299e-12             0
+Alpha 18O HCO3-/H2O(l)                            1   -3.2196e-12             0
 Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
 Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1    -1.785e-09             0
+Alpha 18O CO3-2/H2O(l)                            1   -1.7299e-09             0
 Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
 Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
-Alpha 13C CH4(aq)/CO2(aq)                         1    7.1054e-12             0
-Alpha 14C CH4(aq)/CO2(aq)                         1   -5.3291e-12             0
+Alpha 13C CH4(aq)/CO2(aq)                         1   -3.3307e-12             0
+Alpha 14C CH4(aq)/CO2(aq)                         1    1.1102e-12             0
 Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
 Alpha 13C Calcite/CO2(aq)                    1.0107        10.641        10.641
 Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
@@ -16737,16 +16761,16 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.989      Charge balance
-                                       pe  =  -2.218      Adjusted to redox equilibrium
+                                       pe  =  -2.064      Adjusted to redox equilibrium
                         Activity of water  =   0.998
                  Ionic strength (mol/kgw)  =   7.138e-03
                        Mass of water (kg)  =   9.971e-01
                  Total alkalinity (eq/kg)  =   4.902e-03
                        Total CO2 (mol/kg)  =   5.840e-03
                          Temperature (°C)  =  25.00
-                  Electrical balance (eq)  =   3.317e-13
+                  Electrical balance (eq)  =   5.720e-13
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
-                               Iterations  =  59 (160 overall)
+                               Iterations  =  75 (176 overall)
                                   Total H  = 1.110126e+02
                                   Total O  = 5.540996e+01
 
@@ -16758,14 +16782,14 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
    H3O+            1.111e-07   1.027e-07    -6.954    -6.989    -0.034      0.00
    OH-             1.063e-07   9.713e-08    -6.973    -7.013    -0.039     (0)  
    H2O             5.556e+01   9.980e-01     1.745    -0.001     0.000     18.07
-C(-4)         1.697e-17
-   CH4             1.697e-17   1.699e-17   -16.770   -16.770     0.001     (0)  
+C(-4)         9.984e-19
+   CH4             9.984e-19   1.000e-18   -18.001   -18.000     0.001     (0)  
 C(4)          5.840e-03
    HCO3-           4.703e-03   4.303e-03    -2.328    -2.366    -0.039     (0)  
    CO2             9.958e-04   9.974e-04    -3.002    -3.001     0.001     (0)  
    CaHCO3+         9.932e-05   9.111e-05    -4.003    -4.040    -0.037     (0)  
-   HCO2[18O]-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
    HCO[18O]O-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
+   HCO2[18O]-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
    HC[18O]O2-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
    CaCO3           5.460e-06   5.469e-06    -5.263    -5.262     0.001     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
@@ -16774,9 +16798,9 @@ C(4)          5.840e-03
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
+   HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HCO[18O]2-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HC[18O]2O-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
-   HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    CO2[18O]-2      1.677e-08   1.175e-08    -7.776    -7.930    -0.155     (0)  
 Ca            2.451e-03
    Ca+2            2.345e-03   1.659e-03    -2.630    -2.780    -0.150     (0)  
@@ -16784,23 +16808,23 @@ Ca            2.451e-03
    CaCO3           5.460e-06   5.469e-06    -5.263    -5.262     0.001     (0)  
    CaH[13C]O3+     1.110e-06   1.019e-06    -5.955    -5.992    -0.037     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    Ca[13C]O3       6.096e-08   6.106e-08    -7.215    -7.214     0.001     (0)  
    CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-H(0)          4.075e-13
-   H2              2.038e-13   2.041e-13   -12.691   -12.690     0.001     (0)  
+H(0)          2.007e-13
+   H2              1.004e-13   1.005e-13   -12.998   -12.998     0.001     (0)  
 O(0)          0.000e+00
-   O2              0.000e+00   0.000e+00   -67.002   -67.001     0.001     (0)  
-   O[18O]          0.000e+00   0.000e+00   -69.401   -69.400     0.001     (0)  
-[13C](-4)     1.880e-19
-   [13C]H4         1.880e-19   1.883e-19   -18.726   -18.725     0.001     (0)  
+   O2              0.000e+00   0.000e+00   -66.387   -66.386     0.001     (0)  
+   O[18O]          0.000e+00   0.000e+00   -68.786   -68.785     0.001     (0)  
+[13C](-4)     1.107e-20
+   [13C]H4         1.107e-20   1.108e-20   -19.956   -19.955     0.001     (0)  
 [13C](4)      6.519e-05
    H[13C]O3-       5.258e-05   4.811e-05    -4.279    -4.318    -0.039     (0)  
    [13C]O2         1.104e-05   1.105e-05    -4.957    -4.956     0.001     (0)  
    CaH[13C]O3+     1.110e-06   1.019e-06    -5.955    -5.992    -0.037     (0)  
-   H[13C]O2[18O]-   1.049e-07   9.598e-08    -6.979    -7.018    -0.039     (0)  
    H[13C]O[18O]O-   1.049e-07   9.598e-08    -6.979    -7.018    -0.039     (0)  
+   H[13C]O2[18O]-   1.049e-07   9.598e-08    -6.979    -7.018    -0.039     (0)  
    H[13C][18O]O2-   1.049e-07   9.598e-08    -6.979    -7.018    -0.039     (0)  
    Ca[13C]O3       6.096e-08   6.106e-08    -7.215    -7.214     0.001     (0)  
    [13C]O[18O]     4.589e-08   4.597e-08    -7.338    -7.338     0.001     (0)  
@@ -16809,56 +16833,56 @@ O(0)          0.000e+00
    CaH[13C]O[18O]O+   2.215e-09   2.032e-09    -8.655    -8.692    -0.037     (0)  
    CaH[13C][18O]O2+   2.215e-09   2.032e-09    -8.655    -8.692    -0.037     (0)  
    Ca[13C]O2[18O]   3.649e-10   3.655e-10    -9.438    -9.437     0.001     (0)  
-   H[13C]O[18O]2-   2.093e-10   1.915e-10    -9.679    -9.718    -0.039     (0)  
-   H[13C][18O]2O-   2.093e-10   1.915e-10    -9.679    -9.718    -0.039     (0)  
    H[13C][18O]O[18O]-   2.093e-10   1.915e-10    -9.679    -9.718    -0.039     (0)  
+   H[13C][18O]2O-   2.093e-10   1.915e-10    -9.679    -9.718    -0.039     (0)  
+   H[13C]O[18O]2-   2.093e-10   1.915e-10    -9.679    -9.718    -0.039     (0)  
    [13C]O2[18O]-2   1.872e-10   1.311e-10    -9.728    -9.882    -0.155     (0)  
-[14C](-4)     1.264e-31
-   [14C]H4         1.264e-31   1.266e-31   -30.898   -30.898     0.001     (0)  
+[14C](-4)     7.436e-33
+   [14C]H4         7.436e-33   7.449e-33   -32.129   -32.128     0.001     (0)  
 [14C](4)      4.413e-17
    H[14C]O3-       3.565e-17   3.261e-17   -16.448   -16.487    -0.039     (0)  
    [14C]O2         7.417e-18   7.429e-18   -17.130   -17.129     0.001     (0)  
    CaH[14C]O3+     7.527e-19   6.905e-19   -18.123   -18.161    -0.037     (0)  
-   H[14C]O2[18O]-   7.112e-20   6.507e-20   -19.148   -19.187    -0.039     (0)  
-   H[14C]O[18O]O-   7.112e-20   6.507e-20   -19.148   -19.187    -0.039     (0)  
    H[14C][18O]O2-   7.112e-20   6.507e-20   -19.148   -19.187    -0.039     (0)  
+   H[14C]O[18O]O-   7.112e-20   6.507e-20   -19.148   -19.187    -0.039     (0)  
+   H[14C]O2[18O]-   7.112e-20   6.507e-20   -19.148   -19.187    -0.039     (0)  
    Ca[14C]O3       4.126e-20   4.133e-20   -19.384   -19.384     0.001     (0)  
    [14C]O[18O]     3.084e-20   3.089e-20   -19.511   -19.510     0.001     (0)  
    [14C]O3-2       2.117e-20   1.483e-20   -19.674   -19.829    -0.155     (0)  
    CaH[14C]O2[18O]+   1.502e-21   1.378e-21   -20.823   -20.861    -0.037     (0)  
-   CaH[14C]O[18O]O+   1.502e-21   1.378e-21   -20.823   -20.861    -0.037     (0)  
    CaH[14C][18O]O2+   1.502e-21   1.378e-21   -20.823   -20.861    -0.037     (0)  
+   CaH[14C]O[18O]O+   1.502e-21   1.378e-21   -20.823   -20.861    -0.037     (0)  
    Ca[14C]O2[18O]   2.470e-22   2.474e-22   -21.607   -21.607     0.001     (0)  
-   H[14C]O[18O]2-   1.419e-22   1.298e-22   -21.848   -21.887    -0.039     (0)  
    H[14C][18O]2O-   1.419e-22   1.298e-22   -21.848   -21.887    -0.039     (0)  
    H[14C][18O]O[18O]-   1.419e-22   1.298e-22   -21.848   -21.887    -0.039     (0)  
+   H[14C]O[18O]2-   1.419e-22   1.298e-22   -21.848   -21.887    -0.039     (0)  
    [14C]O2[18O]-2   1.267e-22   8.876e-23   -21.897   -22.052    -0.155     (0)  
 [18O](-2)     1.109e-01
    H2[18O]         1.108e-01   1.991e-03    -0.955    -2.701    -1.746     (0)  
    HCO2[18O]-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
    HC[18O]O2-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
+   HCO[18O]O-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
 [18O](0)      0.000e+00
-   O[18O]          0.000e+00   0.000e+00   -69.401   -69.400     0.001     (0)  
-   [18O]2          0.000e+00   0.000e+00   -72.402   -72.401     0.001     (0)  
+   O[18O]          0.000e+00   0.000e+00   -68.786   -68.785     0.001     (0)  
+   [18O]2          0.000e+00   0.000e+00   -71.787   -71.786     0.001     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
   [13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
-  [13C]H4(g)      -15.87    -18.73   -2.86  [13C]H4
+  [13C]H4(g)      -17.10    -19.96   -2.86  [13C]H4
   [13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
   [13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
   [14C][18O]2(g)  -21.03    -22.53   -1.50  [14C][18O]2
-  [14C]H4(g)      -28.04    -30.90   -2.86  [14C]H4
+  [14C]H4(g)      -29.27    -32.13   -2.86  [14C]H4
   [14C]O2(g)      -15.66    -17.13   -1.47  [14C]O2
   [14C]O[18O](g)  -18.04    -19.83   -1.79  [14C]O[18O]
-  [18O]2(g)       -70.11    -72.40   -2.29  [18O]2
+  [18O]2(g)       -69.50    -71.79   -2.29  [18O]2
   C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
   Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
   Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
@@ -16872,14 +16896,14 @@ O(0)          0.000e+00
   CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
   CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
   Calcite          -0.01     -8.49   -8.48  CaCO3
-  CH4(g)          -13.91    -16.77   -2.86  CH4
+  CH4(g)          -15.14    -18.00   -2.86  CH4
   CO2(g)           -1.53     -3.00   -1.47  CO2
   CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-  H2(g)            -9.54    -12.69   -3.15  H2
+  H2(g)            -9.85    -13.00   -3.15  H2
   H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
   H2O(g)           -1.51     -0.00    1.51  H2O
-  O2(g)           -64.11    -67.00   -2.89  O2
-  O[18O](g)       -66.81    -69.70   -2.89  O[18O]
+  O2(g)           -63.49    -66.39   -2.89  O2
+  O[18O](g)       -66.19    -69.09   -2.89  O[18O]
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -16903,6 +16927,12 @@ Beginning of batch-reaction calculations.
 
 Reaction step 1.
 
+WARNING: Maximum iterations exceeded, 100
+
+WARNING: Numerical method failed with this set of convergence parameters.
+
+WARNING: Trying reduced tolerance 1e-16 ...
+
 Using solution 1.	Solution after simulation 67.
 Using solid solution assemblage 1.	With [14C]
 Using reaction 1.	
@@ -16988,14 +17018,14 @@ Calcite                                     5.00e-04
 Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
 Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
 Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1   -2.7756e-12             0
+Alpha 18O HCO3-/H2O(l)                            1   -7.9936e-12             0
 Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
 Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1   -1.6065e-09             0
+Alpha 18O CO3-2/H2O(l)                            1   -1.7544e-09             0
 Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
 Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
-Alpha 13C CH4(aq)/CO2(aq)                         1   -4.1078e-12             0
-Alpha 14C CH4(aq)/CO2(aq)                         1   -5.9952e-12             0
+Alpha 13C CH4(aq)/CO2(aq)                         1   -6.9944e-12             0
+Alpha 14C CH4(aq)/CO2(aq)                         1    -1.521e-11             0
 Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
 Alpha 13C Calcite/CO2(aq)                    1.0107        10.641        10.641
 Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
@@ -17013,16 +17043,16 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.989      Charge balance
-                                       pe  =  -2.245      Adjusted to redox equilibrium
+                                       pe  =  -2.179      Adjusted to redox equilibrium
                         Activity of water  =   0.998
                  Ionic strength (mol/kgw)  =   7.138e-03
                        Mass of water (kg)  =   9.971e-01
                  Total alkalinity (eq/kg)  =   4.902e-03
                        Total CO2 (mol/kg)  =   5.840e-03
                          Temperature (°C)  =  25.00
-                  Electrical balance (eq)  =   3.317e-13
+                  Electrical balance (eq)  =   5.720e-13
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
-                               Iterations  =  54
+                               Iterations  = 127 (228 overall)
                                   Total H  = 1.110126e+02
                                   Total O  = 5.540996e+01
 
@@ -17034,25 +17064,25 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
    H3O+            1.111e-07   1.027e-07    -6.954    -6.989    -0.034      0.00
    OH-             1.063e-07   9.713e-08    -6.973    -7.013    -0.039     (0)  
    H2O             5.556e+01   9.980e-01     1.745    -0.001     0.000     18.07
-C(-4)         2.803e-17
-   CH4             2.803e-17   2.808e-17   -16.552   -16.552     0.001     (0)  
+C(-4)         8.337e-18
+   CH4             8.337e-18   8.350e-18   -17.079   -17.078     0.001     (0)  
 C(4)          5.840e-03
    HCO3-           4.703e-03   4.303e-03    -2.328    -2.366    -0.039     (0)  
    CO2             9.958e-04   9.974e-04    -3.002    -3.001     0.001     (0)  
    CaHCO3+         9.932e-05   9.111e-05    -4.003    -4.040    -0.037     (0)  
    HCO2[18O]-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
    HC[18O]O2-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
+   HCO[18O]O-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
    CaCO3           5.460e-06   5.469e-06    -5.263    -5.262     0.001     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CO3-2           2.801e-06   1.962e-06    -5.553    -5.707    -0.155     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
+   HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HCO[18O]2-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HC[18O]2O-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
-   HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    CO2[18O]-2      1.677e-08   1.175e-08    -7.776    -7.930    -0.155     (0)  
 Ca            2.451e-03
    Ca+2            2.345e-03   1.659e-03    -2.630    -2.780    -0.150     (0)  
@@ -17060,81 +17090,81 @@ Ca            2.451e-03
    CaCO3           5.460e-06   5.469e-06    -5.263    -5.262     0.001     (0)  
    CaH[13C]O3+     1.110e-06   1.019e-06    -5.955    -5.992    -0.037     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    Ca[13C]O3       6.096e-08   6.106e-08    -7.215    -7.214     0.001     (0)  
    CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-H(0)          4.620e-13
-   H2              2.310e-13   2.314e-13   -12.636   -12.636     0.001     (0)  
+H(0)          3.412e-13
+   H2              1.706e-13   1.709e-13   -12.768   -12.767     0.001     (0)  
 O(0)          0.000e+00
-   O2              0.000e+00   0.000e+00   -67.111   -67.110     0.001     (0)  
-   O[18O]          0.000e+00   0.000e+00   -69.510   -69.509     0.001     (0)  
-[13C](-4)     3.107e-19
-   [13C]H4         3.107e-19   3.112e-19   -18.508   -18.507     0.001     (0)  
+   O2              0.000e+00   0.000e+00   -66.848   -66.847     0.001     (0)  
+   O[18O]          0.000e+00   0.000e+00   -69.247   -69.246     0.001     (0)  
+[13C](-4)     9.240e-20
+   [13C]H4         9.240e-20   9.255e-20   -19.034   -19.034     0.001     (0)  
 [13C](4)      6.519e-05
    H[13C]O3-       5.258e-05   4.811e-05    -4.279    -4.318    -0.039     (0)  
    [13C]O2         1.104e-05   1.105e-05    -4.957    -4.956     0.001     (0)  
    CaH[13C]O3+     1.110e-06   1.019e-06    -5.955    -5.992    -0.037     (0)  
    H[13C]O2[18O]-   1.049e-07   9.598e-08    -6.979    -7.018    -0.039     (0)  
-   H[13C]O[18O]O-   1.049e-07   9.598e-08    -6.979    -7.018    -0.039     (0)  
    H[13C][18O]O2-   1.049e-07   9.598e-08    -6.979    -7.018    -0.039     (0)  
+   H[13C]O[18O]O-   1.049e-07   9.598e-08    -6.979    -7.018    -0.039     (0)  
    Ca[13C]O3       6.096e-08   6.106e-08    -7.215    -7.214     0.001     (0)  
    [13C]O[18O]     4.589e-08   4.597e-08    -7.338    -7.338     0.001     (0)  
    [13C]O3-2       3.127e-08   2.191e-08    -7.505    -7.659    -0.155     (0)  
-   CaH[13C]O2[18O]+   2.215e-09   2.032e-09    -8.655    -8.692    -0.037     (0)  
    CaH[13C]O[18O]O+   2.215e-09   2.032e-09    -8.655    -8.692    -0.037     (0)  
    CaH[13C][18O]O2+   2.215e-09   2.032e-09    -8.655    -8.692    -0.037     (0)  
+   CaH[13C]O2[18O]+   2.215e-09   2.032e-09    -8.655    -8.692    -0.037     (0)  
    Ca[13C]O2[18O]   3.649e-10   3.655e-10    -9.438    -9.437     0.001     (0)  
-   H[13C]O[18O]2-   2.093e-10   1.915e-10    -9.679    -9.718    -0.039     (0)  
-   H[13C][18O]2O-   2.093e-10   1.915e-10    -9.679    -9.718    -0.039     (0)  
    H[13C][18O]O[18O]-   2.093e-10   1.915e-10    -9.679    -9.718    -0.039     (0)  
+   H[13C][18O]2O-   2.093e-10   1.915e-10    -9.679    -9.718    -0.039     (0)  
+   H[13C]O[18O]2-   2.093e-10   1.915e-10    -9.679    -9.718    -0.039     (0)  
    [13C]O2[18O]-2   1.872e-10   1.311e-10    -9.728    -9.882    -0.155     (0)  
-[14C](-4)     1.924e-31
-   [14C]H4         1.924e-31   1.927e-31   -30.716   -30.715     0.001     (0)  
+[14C](-4)     5.720e-32
+   [14C]H4         5.720e-32   5.730e-32   -31.243   -31.242     0.001     (0)  
 [14C](4)      4.065e-17
    H[14C]O3-       3.284e-17   3.004e-17   -16.484   -16.522    -0.039     (0)  
    [14C]O2         6.833e-18   6.844e-18   -17.165   -17.165     0.001     (0)  
    CaH[14C]O3+     6.934e-19   6.361e-19   -18.159   -18.196    -0.037     (0)  
-   H[14C]O2[18O]-   6.552e-20   5.994e-20   -19.184   -19.222    -0.039     (0)  
-   H[14C]O[18O]O-   6.552e-20   5.994e-20   -19.184   -19.222    -0.039     (0)  
    H[14C][18O]O2-   6.552e-20   5.994e-20   -19.184   -19.222    -0.039     (0)  
+   H[14C]O[18O]O-   6.552e-20   5.994e-20   -19.184   -19.222    -0.039     (0)  
+   H[14C]O2[18O]-   6.552e-20   5.994e-20   -19.184   -19.222    -0.039     (0)  
    Ca[14C]O3       3.801e-20   3.808e-20   -19.420   -19.419     0.001     (0)  
    [14C]O[18O]     2.841e-20   2.846e-20   -19.546   -19.546     0.001     (0)  
    [14C]O3-2       1.950e-20   1.366e-20   -19.710   -19.865    -0.155     (0)  
    CaH[14C]O2[18O]+   1.384e-21   1.269e-21   -20.859   -20.896    -0.037     (0)  
-   CaH[14C]O[18O]O+   1.384e-21   1.269e-21   -20.859   -20.896    -0.037     (0)  
    CaH[14C][18O]O2+   1.384e-21   1.269e-21   -20.859   -20.896    -0.037     (0)  
+   CaH[14C]O[18O]O+   1.384e-21   1.269e-21   -20.859   -20.896    -0.037     (0)  
    Ca[14C]O2[18O]   2.275e-22   2.279e-22   -21.643   -21.642     0.001     (0)  
+   H[14C][18O]O[18O]-   1.307e-22   1.196e-22   -21.884   -21.922    -0.039     (0)  
    H[14C]O[18O]2-   1.307e-22   1.196e-22   -21.884   -21.922    -0.039     (0)  
    H[14C][18O]2O-   1.307e-22   1.196e-22   -21.884   -21.922    -0.039     (0)  
-   H[14C][18O]O[18O]-   1.307e-22   1.196e-22   -21.884   -21.922    -0.039     (0)  
    [14C]O2[18O]-2   1.167e-22   8.177e-23   -21.933   -22.087    -0.155     (0)  
 [18O](-2)     1.109e-01
    H2[18O]         1.108e-01   1.991e-03    -0.955    -2.701    -1.746     (0)  
    HCO2[18O]-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
    HC[18O]O2-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
+   HCO[18O]O-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
 [18O](0)      0.000e+00
-   O[18O]          0.000e+00   0.000e+00   -69.510   -69.509     0.001     (0)  
-   [18O]2          0.000e+00   0.000e+00   -72.511   -72.511     0.001     (0)  
+   O[18O]          0.000e+00   0.000e+00   -69.247   -69.246     0.001     (0)  
+   [18O]2          0.000e+00   0.000e+00   -72.248   -72.247     0.001     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
   [13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
-  [13C]H4(g)      -15.65    -18.51   -2.86  [13C]H4
+  [13C]H4(g)      -16.17    -19.03   -2.86  [13C]H4
   [13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
   [13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
   [14C][18O]2(g)  -21.06    -22.56   -1.50  [14C][18O]2
-  [14C]H4(g)      -27.86    -30.72   -2.86  [14C]H4
+  [14C]H4(g)      -28.38    -31.24   -2.86  [14C]H4
   [14C]O2(g)      -15.70    -17.16   -1.47  [14C]O2
   [14C]O[18O](g)  -18.08    -19.86   -1.79  [14C]O[18O]
-  [18O]2(g)       -70.22    -72.51   -2.29  [18O]2
+  [18O]2(g)       -69.96    -72.25   -2.29  [18O]2
   C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
   Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
   Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
@@ -17148,14 +17178,14 @@ O(0)          0.000e+00
   CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
   CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
   Calcite          -0.01     -8.49   -8.48  CaCO3
-  CH4(g)          -13.69    -16.55   -2.86  CH4
+  CH4(g)          -14.22    -17.08   -2.86  CH4
   CO2(g)           -1.53     -3.00   -1.47  CO2
   CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-  H2(g)            -9.49    -12.64   -3.15  H2
+  H2(g)            -9.62    -12.77   -3.15  H2
   H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
   H2O(g)           -1.51     -0.00    1.51  H2O
-  O2(g)           -64.22    -67.11   -2.89  O2
-  O[18O](g)       -66.92    -69.81   -2.89  O[18O]
+  O2(g)           -63.95    -66.85   -2.89  O2
+  O[18O](g)       -66.65    -69.55   -2.89  O[18O]
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -17270,14 +17300,14 @@ Calcite                                     5.00e-04
 Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
 Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
 Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1    4.4409e-13             0
+Alpha 18O HCO3-/H2O(l)                            1   -4.1078e-12             0
 Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
 Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1   -1.5252e-09             0
+Alpha 18O CO3-2/H2O(l)                            1   -1.6076e-09             0
 Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
 Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
-Alpha 13C CH4(aq)/CO2(aq)                         1    1.1324e-11             0
-Alpha 14C CH4(aq)/CO2(aq)                         1    5.3291e-12             0
+Alpha 13C CH4(aq)/CO2(aq)                         1   -3.1086e-12             0
+Alpha 14C CH4(aq)/CO2(aq)                         1   -1.3212e-11             0
 Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
 Alpha 13C Calcite/CO2(aq)                    1.0107        10.641        10.641
 Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
@@ -17295,16 +17325,16 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.989      Charge balance
-                                       pe  =  -2.243      Adjusted to redox equilibrium
+                                       pe  =  -2.211      Adjusted to redox equilibrium
                         Activity of water  =   0.998
                  Ionic strength (mol/kgw)  =   7.138e-03
                        Mass of water (kg)  =   9.971e-01
                  Total alkalinity (eq/kg)  =   4.902e-03
                        Total CO2 (mol/kg)  =   5.840e-03
                          Temperature (°C)  =  25.00
-                  Electrical balance (eq)  =   3.317e-13
+                  Electrical balance (eq)  =   5.720e-13
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
-                               Iterations  = 128 (229 overall)
+                               Iterations  =  64 (165 overall)
                                   Total H  = 1.110126e+02
                                   Total O  = 5.540996e+01
 
@@ -17316,15 +17346,15 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
    H3O+            1.111e-07   1.027e-07    -6.954    -6.989    -0.034      0.00
    OH-             1.063e-07   9.713e-08    -6.973    -7.013    -0.039     (0)  
    H2O             5.556e+01   9.980e-01     1.745    -0.001     0.000     18.07
-C(-4)         2.708e-17
-   CH4             2.708e-17   2.712e-17   -16.567   -16.567     0.001     (0)  
+C(-4)         1.490e-17
+   CH4             1.490e-17   1.493e-17   -16.827   -16.826     0.001     (0)  
 C(4)          5.840e-03
    HCO3-           4.703e-03   4.303e-03    -2.328    -2.366    -0.039     (0)  
    CO2             9.958e-04   9.974e-04    -3.002    -3.001     0.001     (0)  
    CaHCO3+         9.932e-05   9.111e-05    -4.003    -4.040    -0.037     (0)  
-   HCO2[18O]-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
    HC[18O]O2-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
+   HCO[18O]O-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
+   HCO2[18O]-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
    CaCO3           5.460e-06   5.469e-06    -5.263    -5.262     0.001     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CO3-2           2.801e-06   1.962e-06    -5.553    -5.707    -0.155     (0)  
@@ -17332,9 +17362,9 @@ C(4)          5.840e-03
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
+   HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HCO[18O]2-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HC[18O]2O-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
-   HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    CO2[18O]-2      1.677e-08   1.175e-08    -7.776    -7.930    -0.155     (0)  
 Ca            2.451e-03
    Ca+2            2.345e-03   1.659e-03    -2.630    -2.780    -0.150     (0)  
@@ -17342,50 +17372,50 @@ Ca            2.451e-03
    CaCO3           5.460e-06   5.469e-06    -5.263    -5.262     0.001     (0)  
    CaH[13C]O3+     1.110e-06   1.019e-06    -5.955    -5.992    -0.037     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    Ca[13C]O3       6.096e-08   6.106e-08    -7.215    -7.214     0.001     (0)  
    CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-H(0)          4.581e-13
-   H2              2.290e-13   2.294e-13   -12.640   -12.639     0.001     (0)  
+H(0)          3.945e-13
+   H2              1.973e-13   1.976e-13   -12.705   -12.704     0.001     (0)  
 O(0)          0.000e+00
-   O2              0.000e+00   0.000e+00   -67.104   -67.103     0.001     (0)  
-   O[18O]          0.000e+00   0.000e+00   -69.503   -69.502     0.001     (0)  
-[13C](-4)     3.001e-19
-   [13C]H4         3.001e-19   3.006e-19   -18.523   -18.522     0.001     (0)  
+   O2              0.000e+00   0.000e+00   -66.974   -66.973     0.001     (0)  
+   O[18O]          0.000e+00   0.000e+00   -69.373   -69.372     0.001     (0)  
+[13C](-4)     1.652e-19
+   [13C]H4         1.652e-19   1.654e-19   -18.782   -18.781     0.001     (0)  
 [13C](4)      6.519e-05
    H[13C]O3-       5.258e-05   4.811e-05    -4.279    -4.318    -0.039     (0)  
    [13C]O2         1.104e-05   1.105e-05    -4.957    -4.956     0.001     (0)  
    CaH[13C]O3+     1.110e-06   1.019e-06    -5.955    -5.992    -0.037     (0)  
-   H[13C]O2[18O]-   1.049e-07   9.598e-08    -6.979    -7.018    -0.039     (0)  
-   H[13C]O[18O]O-   1.049e-07   9.598e-08    -6.979    -7.018    -0.039     (0)  
    H[13C][18O]O2-   1.049e-07   9.598e-08    -6.979    -7.018    -0.039     (0)  
+   H[13C]O[18O]O-   1.049e-07   9.598e-08    -6.979    -7.018    -0.039     (0)  
+   H[13C]O2[18O]-   1.049e-07   9.598e-08    -6.979    -7.018    -0.039     (0)  
    Ca[13C]O3       6.096e-08   6.106e-08    -7.215    -7.214     0.001     (0)  
    [13C]O[18O]     4.589e-08   4.597e-08    -7.338    -7.338     0.001     (0)  
    [13C]O3-2       3.127e-08   2.191e-08    -7.505    -7.659    -0.155     (0)  
+   CaH[13C][18O]O2+   2.215e-09   2.032e-09    -8.655    -8.692    -0.037     (0)  
    CaH[13C]O2[18O]+   2.215e-09   2.032e-09    -8.655    -8.692    -0.037     (0)  
    CaH[13C]O[18O]O+   2.215e-09   2.032e-09    -8.655    -8.692    -0.037     (0)  
-   CaH[13C][18O]O2+   2.215e-09   2.032e-09    -8.655    -8.692    -0.037     (0)  
    Ca[13C]O2[18O]   3.649e-10   3.655e-10    -9.438    -9.437     0.001     (0)  
-   H[13C]O[18O]2-   2.093e-10   1.915e-10    -9.679    -9.718    -0.039     (0)  
-   H[13C][18O]2O-   2.093e-10   1.915e-10    -9.679    -9.718    -0.039     (0)  
    H[13C][18O]O[18O]-   2.093e-10   1.915e-10    -9.679    -9.718    -0.039     (0)  
+   H[13C][18O]2O-   2.093e-10   1.915e-10    -9.679    -9.718    -0.039     (0)  
+   H[13C]O[18O]2-   2.093e-10   1.915e-10    -9.679    -9.718    -0.039     (0)  
    [13C]O2[18O]-2   1.872e-10   1.311e-10    -9.728    -9.882    -0.155     (0)  
-[14C](-4)     1.712e-31
-   [14C]H4         1.712e-31   1.714e-31   -30.767   -30.766     0.001     (0)  
+[14C](-4)     9.419e-32
+   [14C]H4         9.419e-32   9.435e-32   -31.026   -31.025     0.001     (0)  
 [14C](4)      3.745e-17
    H[14C]O3-       3.025e-17   2.768e-17   -16.519   -16.558    -0.039     (0)  
    [14C]O2         6.295e-18   6.305e-18   -17.201   -17.200     0.001     (0)  
    CaH[14C]O3+     6.388e-19   5.860e-19   -18.195   -18.232    -0.037     (0)  
-   H[14C]O2[18O]-   6.036e-20   5.522e-20   -19.219   -19.258    -0.039     (0)  
-   H[14C]O[18O]O-   6.036e-20   5.522e-20   -19.219   -19.258    -0.039     (0)  
    H[14C][18O]O2-   6.036e-20   5.522e-20   -19.219   -19.258    -0.039     (0)  
+   H[14C]O[18O]O-   6.036e-20   5.522e-20   -19.219   -19.258    -0.039     (0)  
+   H[14C]O2[18O]-   6.036e-20   5.522e-20   -19.219   -19.258    -0.039     (0)  
    Ca[14C]O3       3.502e-20   3.508e-20   -19.456   -19.455     0.001     (0)  
    [14C]O[18O]     2.618e-20   2.622e-20   -19.582   -19.581     0.001     (0)  
    [14C]O3-2       1.796e-20   1.258e-20   -19.746   -19.900    -0.155     (0)  
    CaH[14C]O2[18O]+   1.275e-21   1.169e-21   -20.895   -20.932    -0.037     (0)  
-   CaH[14C]O[18O]O+   1.275e-21   1.169e-21   -20.895   -20.932    -0.037     (0)  
    CaH[14C][18O]O2+   1.275e-21   1.169e-21   -20.895   -20.932    -0.037     (0)  
+   CaH[14C]O[18O]O+   1.275e-21   1.169e-21   -20.895   -20.932    -0.037     (0)  
    Ca[14C]O2[18O]   2.096e-22   2.100e-22   -21.679   -21.678     0.001     (0)  
    H[14C]O[18O]2-   1.204e-22   1.102e-22   -21.919   -21.958    -0.039     (0)  
    H[14C][18O]2O-   1.204e-22   1.102e-22   -21.919   -21.958    -0.039     (0)  
@@ -17394,29 +17424,29 @@ O(0)          0.000e+00
 [18O](-2)     1.109e-01
    H2[18O]         1.108e-01   1.991e-03    -0.955    -2.701    -1.746     (0)  
    HCO2[18O]-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
    HC[18O]O2-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
+   HCO[18O]O-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
 [18O](0)      0.000e+00
-   O[18O]          0.000e+00   0.000e+00   -69.503   -69.502     0.001     (0)  
-   [18O]2          0.000e+00   0.000e+00   -72.504   -72.503     0.001     (0)  
+   O[18O]          0.000e+00   0.000e+00   -69.373   -69.372     0.001     (0)  
+   [18O]2          0.000e+00   0.000e+00   -72.374   -72.373     0.001     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
   [13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
-  [13C]H4(g)      -15.66    -18.52   -2.86  [13C]H4
+  [13C]H4(g)      -15.92    -18.78   -2.86  [13C]H4
   [13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
   [13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
   [14C][18O]2(g)  -21.10    -22.60   -1.50  [14C][18O]2
-  [14C]H4(g)      -27.91    -30.77   -2.86  [14C]H4
+  [14C]H4(g)      -28.17    -31.03   -2.86  [14C]H4
   [14C]O2(g)      -15.73    -17.20   -1.47  [14C]O2
   [14C]O[18O](g)  -18.11    -19.90   -1.79  [14C]O[18O]
-  [18O]2(g)       -70.21    -72.50   -2.29  [18O]2
+  [18O]2(g)       -70.08    -72.37   -2.29  [18O]2
   C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
   Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
   Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
@@ -17430,14 +17460,14 @@ O(0)          0.000e+00
   CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
   CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
   Calcite          -0.01     -8.49   -8.48  CaCO3
-  CH4(g)          -13.71    -16.57   -2.86  CH4
+  CH4(g)          -13.97    -16.83   -2.86  CH4
   CO2(g)           -1.53     -3.00   -1.47  CO2
   CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-  H2(g)            -9.49    -12.64   -3.15  H2
+  H2(g)            -9.55    -12.70   -3.15  H2
   H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
   H2O(g)           -1.51     -0.00    1.51  H2O
-  O2(g)           -64.21    -67.10   -2.89  O2
-  O[18O](g)       -66.91    -69.80   -2.89  O[18O]
+  O2(g)           -64.08    -66.97   -2.89  O2
+  O[18O](g)       -66.78    -69.67   -2.89  O[18O]
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -17546,14 +17576,14 @@ Calcite                                     5.00e-04
 Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
 Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
 Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1   -3.6637e-12             0
+Alpha 18O HCO3-/H2O(l)                            1   -2.2204e-13             0
 Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
 Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1   -1.6285e-09             0
+Alpha 18O CO3-2/H2O(l)                            1   -1.6371e-09             0
 Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
 Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
-Alpha 13C CH4(aq)/CO2(aq)                         1   -6.2172e-12             0
-Alpha 14C CH4(aq)/CO2(aq)                         1   -5.9952e-12             0
+Alpha 13C CH4(aq)/CO2(aq)                         1             0             0
+Alpha 14C CH4(aq)/CO2(aq)                         1    5.9952e-12             0
 Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
 Alpha 13C Calcite/CO2(aq)                    1.0107        10.641        10.641
 Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
@@ -17571,16 +17601,16 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.989      Charge balance
-                                       pe  =  -2.272      Adjusted to redox equilibrium
+                                       pe  =  -2.238      Adjusted to redox equilibrium
                         Activity of water  =   0.998
                  Ionic strength (mol/kgw)  =   7.138e-03
                        Mass of water (kg)  =   9.971e-01
                  Total alkalinity (eq/kg)  =   4.902e-03
                        Total CO2 (mol/kg)  =   5.840e-03
                          Temperature (°C)  =  25.00
-                  Electrical balance (eq)  =   3.317e-13
+                  Electrical balance (eq)  =   5.720e-13
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
-                               Iterations  = 100
+                               Iterations  =  99
                                   Total H  = 1.110126e+02
                                   Total O  = 5.540996e+01
 
@@ -17592,25 +17622,25 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
    H3O+            1.111e-07   1.027e-07    -6.954    -6.989    -0.034      0.00
    OH-             1.063e-07   9.713e-08    -6.973    -7.013    -0.039     (0)  
    H2O             5.556e+01   9.980e-01     1.745    -0.001     0.000     18.07
-C(-4)         4.638e-17
-   CH4             4.638e-17   4.646e-17   -16.334   -16.333     0.001     (0)  
+C(-4)         2.453e-17
+   CH4             2.453e-17   2.457e-17   -16.610   -16.610     0.001     (0)  
 C(4)          5.840e-03
    HCO3-           4.703e-03   4.303e-03    -2.328    -2.366    -0.039     (0)  
    CO2             9.958e-04   9.974e-04    -3.002    -3.001     0.001     (0)  
    CaHCO3+         9.932e-05   9.111e-05    -4.003    -4.040    -0.037     (0)  
-   HCO2[18O]-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
    HCO[18O]O-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
+   HCO2[18O]-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
    HC[18O]O2-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
    CaCO3           5.460e-06   5.469e-06    -5.263    -5.262     0.001     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CO3-2           2.801e-06   1.962e-06    -5.553    -5.707    -0.155     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
+   HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HCO[18O]2-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HC[18O]2O-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
-   HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    CO2[18O]-2      1.677e-08   1.175e-08    -7.776    -7.930    -0.155     (0)  
 Ca            2.451e-03
    Ca+2            2.345e-03   1.659e-03    -2.630    -2.780    -0.150     (0)  
@@ -17618,23 +17648,23 @@ Ca            2.451e-03
    CaCO3           5.460e-06   5.469e-06    -5.263    -5.262     0.001     (0)  
    CaH[13C]O3+     1.110e-06   1.019e-06    -5.955    -5.992    -0.037     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    Ca[13C]O3       6.096e-08   6.106e-08    -7.215    -7.214     0.001     (0)  
    CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-H(0)          5.240e-13
-   H2              2.620e-13   2.624e-13   -12.582   -12.581     0.001     (0)  
+H(0)          4.469e-13
+   H2              2.234e-13   2.238e-13   -12.651   -12.650     0.001     (0)  
 O(0)          0.000e+00
-   O2              0.000e+00   0.000e+00   -67.221   -67.220     0.001     (0)  
-   O[18O]          0.000e+00   0.000e+00   -69.620   -69.619     0.001     (0)  
-[13C](-4)     5.141e-19
-   [13C]H4         5.141e-19   5.149e-19   -18.289   -18.288     0.001     (0)  
+   O2              0.000e+00   0.000e+00   -67.082   -67.082     0.001     (0)  
+   O[18O]          0.000e+00   0.000e+00   -69.481   -69.480     0.001     (0)  
+[13C](-4)     2.719e-19
+   [13C]H4         2.719e-19   2.723e-19   -18.566   -18.565     0.001     (0)  
 [13C](4)      6.519e-05
    H[13C]O3-       5.258e-05   4.811e-05    -4.279    -4.318    -0.039     (0)  
    [13C]O2         1.104e-05   1.106e-05    -4.957    -4.956     0.001     (0)  
    CaH[13C]O3+     1.110e-06   1.019e-06    -5.955    -5.992    -0.037     (0)  
-   H[13C]O2[18O]-   1.049e-07   9.598e-08    -6.979    -7.018    -0.039     (0)  
    H[13C]O[18O]O-   1.049e-07   9.598e-08    -6.979    -7.018    -0.039     (0)  
+   H[13C]O2[18O]-   1.049e-07   9.598e-08    -6.979    -7.018    -0.039     (0)  
    H[13C][18O]O2-   1.049e-07   9.598e-08    -6.979    -7.018    -0.039     (0)  
    Ca[13C]O3       6.096e-08   6.106e-08    -7.215    -7.214     0.001     (0)  
    [13C]O[18O]     4.589e-08   4.597e-08    -7.338    -7.338     0.001     (0)  
@@ -17643,56 +17673,56 @@ O(0)          0.000e+00
    CaH[13C]O[18O]O+   2.215e-09   2.032e-09    -8.655    -8.692    -0.037     (0)  
    CaH[13C][18O]O2+   2.215e-09   2.032e-09    -8.655    -8.692    -0.037     (0)  
    Ca[13C]O2[18O]   3.649e-10   3.655e-10    -9.438    -9.437     0.001     (0)  
-   H[13C]O[18O]2-   2.093e-10   1.915e-10    -9.679    -9.718    -0.039     (0)  
-   H[13C][18O]2O-   2.093e-10   1.915e-10    -9.679    -9.718    -0.039     (0)  
    H[13C][18O]O[18O]-   2.093e-10   1.915e-10    -9.679    -9.718    -0.039     (0)  
+   H[13C][18O]2O-   2.093e-10   1.915e-10    -9.679    -9.718    -0.039     (0)  
+   H[13C]O[18O]2-   2.093e-10   1.915e-10    -9.679    -9.718    -0.039     (0)  
    [13C]O2[18O]-2   1.872e-10   1.311e-10    -9.728    -9.882    -0.155     (0)  
-[14C](-4)     2.701e-31
-   [14C]H4         2.701e-31   2.705e-31   -30.568   -30.568     0.001     (0)  
+[14C](-4)     1.429e-31
+   [14C]H4         1.429e-31   1.431e-31   -30.845   -30.844     0.001     (0)  
 [14C](4)      3.450e-17
    H[14C]O3-       2.787e-17   2.550e-17   -16.555   -16.594    -0.039     (0)  
    [14C]O2         5.799e-18   5.808e-18   -17.237   -17.236     0.001     (0)  
    CaH[14C]O3+     5.885e-19   5.398e-19   -18.230   -18.268    -0.037     (0)  
-   H[14C]O2[18O]-   5.560e-20   5.087e-20   -19.255   -19.294    -0.039     (0)  
-   H[14C]O[18O]O-   5.560e-20   5.087e-20   -19.255   -19.294    -0.039     (0)  
    H[14C][18O]O2-   5.560e-20   5.087e-20   -19.255   -19.294    -0.039     (0)  
+   H[14C]O[18O]O-   5.560e-20   5.087e-20   -19.255   -19.294    -0.039     (0)  
+   H[14C]O2[18O]-   5.560e-20   5.087e-20   -19.255   -19.294    -0.039     (0)  
    Ca[14C]O3       3.226e-20   3.231e-20   -19.491   -19.491     0.001     (0)  
    [14C]O[18O]     2.411e-20   2.415e-20   -19.618   -19.617     0.001     (0)  
    [14C]O3-2       1.655e-20   1.159e-20   -19.781   -19.936    -0.155     (0)  
    CaH[14C]O2[18O]+   1.174e-21   1.077e-21   -20.930   -20.968    -0.037     (0)  
-   CaH[14C]O[18O]O+   1.174e-21   1.077e-21   -20.930   -20.968    -0.037     (0)  
    CaH[14C][18O]O2+   1.174e-21   1.077e-21   -20.930   -20.968    -0.037     (0)  
+   CaH[14C]O[18O]O+   1.174e-21   1.077e-21   -20.930   -20.968    -0.037     (0)  
    Ca[14C]O2[18O]   1.931e-22   1.934e-22   -21.714   -21.714     0.001     (0)  
-   H[14C]O[18O]2-   1.109e-22   1.015e-22   -21.955   -21.994    -0.039     (0)  
    H[14C][18O]2O-   1.109e-22   1.015e-22   -21.955   -21.994    -0.039     (0)  
    H[14C][18O]O[18O]-   1.109e-22   1.015e-22   -21.955   -21.994    -0.039     (0)  
+   H[14C]O[18O]2-   1.109e-22   1.015e-22   -21.955   -21.994    -0.039     (0)  
    [14C]O2[18O]-2   9.906e-23   6.939e-23   -22.004   -22.159    -0.155     (0)  
 [18O](-2)     1.109e-01
    H2[18O]         1.108e-01   1.991e-03    -0.955    -2.701    -1.746     (0)  
    HCO2[18O]-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
    HC[18O]O2-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
+   HCO[18O]O-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
 [18O](0)      0.000e+00
-   O[18O]          0.000e+00   0.000e+00   -69.620   -69.619     0.001     (0)  
-   [18O]2          0.000e+00   0.000e+00   -72.621   -72.620     0.001     (0)  
+   O[18O]          0.000e+00   0.000e+00   -69.481   -69.480     0.001     (0)  
+   [18O]2          0.000e+00   0.000e+00   -72.482   -72.482     0.001     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
   [13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
-  [13C]H4(g)      -15.43    -18.29   -2.86  [13C]H4
+  [13C]H4(g)      -15.70    -18.56   -2.86  [13C]H4
   [13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
   [13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
   [14C][18O]2(g)  -21.13    -22.64   -1.50  [14C][18O]2
-  [14C]H4(g)      -27.71    -30.57   -2.86  [14C]H4
+  [14C]H4(g)      -27.98    -30.84   -2.86  [14C]H4
   [14C]O2(g)      -15.77    -17.24   -1.47  [14C]O2
   [14C]O[18O](g)  -18.15    -19.94   -1.79  [14C]O[18O]
-  [18O]2(g)       -70.33    -72.62   -2.29  [18O]2
+  [18O]2(g)       -70.19    -72.48   -2.29  [18O]2
   C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
   Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
   Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
@@ -17706,14 +17736,14 @@ O(0)          0.000e+00
   CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
   CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
   Calcite          -0.01     -8.49   -8.48  CaCO3
-  CH4(g)          -13.47    -16.33   -2.86  CH4
+  CH4(g)          -13.75    -16.61   -2.86  CH4
   CO2(g)           -1.53     -3.00   -1.47  CO2
   CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-  H2(g)            -9.43    -12.58   -3.15  H2
+  H2(g)            -9.50    -12.65   -3.15  H2
   H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
   H2O(g)           -1.51     -0.00    1.51  H2O
-  O2(g)           -64.33    -67.22   -2.89  O2
-  O[18O](g)       -67.03    -69.92   -2.89  O[18O]
+  O2(g)           -64.19    -67.08   -2.89  O2
+  O[18O](g)       -66.89    -69.78   -2.89  O[18O]
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -17828,14 +17858,14 @@ Calcite                                     5.00e-04
 Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
 Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
 Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1    8.8818e-13             0
+Alpha 18O HCO3-/H2O(l)                            1   -1.9984e-12             0
 Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
 Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1   -1.6535e-09             0
+Alpha 18O CO3-2/H2O(l)                            1   -1.7274e-09             0
 Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
 Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
-Alpha 13C CH4(aq)/CO2(aq)                         1   -1.4211e-11             0
-Alpha 14C CH4(aq)/CO2(aq)                         1   -4.2188e-12             0
+Alpha 13C CH4(aq)/CO2(aq)                         1   -6.8834e-12             0
+Alpha 14C CH4(aq)/CO2(aq)                         1   -9.1038e-12             0
 Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
 Alpha 13C Calcite/CO2(aq)                    1.0107        10.641        10.641
 Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
@@ -17853,16 +17883,16 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.989      Charge balance
-                                       pe  =  -2.275      Adjusted to redox equilibrium
+                                       pe  =  -2.242      Adjusted to redox equilibrium
                         Activity of water  =   0.998
                  Ionic strength (mol/kgw)  =   7.138e-03
                        Mass of water (kg)  =   9.971e-01
                  Total alkalinity (eq/kg)  =   4.902e-03
                        Total CO2 (mol/kg)  =   5.840e-03
                          Temperature (°C)  =  25.00
-                  Electrical balance (eq)  =   3.317e-13
+                  Electrical balance (eq)  =   5.720e-13
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
-                               Iterations  =  78 (179 overall)
+                               Iterations  =  97 (198 overall)
                                   Total H  = 1.110126e+02
                                   Total O  = 5.540996e+01
 
@@ -17874,15 +17904,15 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
    H3O+            1.111e-07   1.027e-07    -6.954    -6.989    -0.034      0.00
    OH-             1.063e-07   9.713e-08    -6.973    -7.013    -0.039     (0)  
    H2O             5.556e+01   9.980e-01     1.745    -0.001     0.000     18.07
-C(-4)         4.914e-17
-   CH4             4.914e-17   4.923e-17   -16.309   -16.308     0.001     (0)  
+C(-4)         2.640e-17
+   CH4             2.640e-17   2.644e-17   -16.578   -16.578     0.001     (0)  
 C(4)          5.840e-03
    HCO3-           4.703e-03   4.303e-03    -2.328    -2.366    -0.039     (0)  
    CO2             9.958e-04   9.974e-04    -3.002    -3.001     0.001     (0)  
    CaHCO3+         9.932e-05   9.111e-05    -4.003    -4.040    -0.037     (0)  
    HCO2[18O]-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
    HC[18O]O2-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
+   HCO[18O]O-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
    CaCO3           5.460e-06   5.469e-06    -5.263    -5.262     0.001     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CO3-2           2.801e-06   1.962e-06    -5.553    -5.707    -0.155     (0)  
@@ -17890,9 +17920,9 @@ C(4)          5.840e-03
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
+   HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HCO[18O]2-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HC[18O]2O-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
-   HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    CO2[18O]-2      1.677e-08   1.175e-08    -7.776    -7.930    -0.155     (0)  
 Ca            2.451e-03
    Ca+2            2.345e-03   1.659e-03    -2.630    -2.780    -0.150     (0)  
@@ -17900,81 +17930,81 @@ Ca            2.451e-03
    CaCO3           5.460e-06   5.469e-06    -5.263    -5.262     0.001     (0)  
    CaH[13C]O3+     1.110e-06   1.019e-06    -5.955    -5.992    -0.037     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    Ca[13C]O3       6.096e-08   6.106e-08    -7.215    -7.214     0.001     (0)  
    CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-H(0)          5.317e-13
-   H2              2.658e-13   2.663e-13   -12.575   -12.575     0.001     (0)  
+H(0)          4.551e-13
+   H2              2.276e-13   2.279e-13   -12.643   -12.642     0.001     (0)  
 O(0)          0.000e+00
-   O2              0.000e+00   0.000e+00   -67.233   -67.232     0.001     (0)  
-   O[18O]          0.000e+00   0.000e+00   -69.632   -69.631     0.001     (0)  
-[13C](-4)     5.447e-19
-   [13C]H4         5.447e-19   5.456e-19   -18.264   -18.263     0.001     (0)  
+   O2              0.000e+00   0.000e+00   -67.098   -67.097     0.001     (0)  
+   O[18O]          0.000e+00   0.000e+00   -69.497   -69.496     0.001     (0)  
+[13C](-4)     2.926e-19
+   [13C]H4         2.926e-19   2.931e-19   -18.534   -18.533     0.001     (0)  
 [13C](4)      6.519e-05
    H[13C]O3-       5.258e-05   4.811e-05    -4.279    -4.318    -0.039     (0)  
    [13C]O2         1.104e-05   1.106e-05    -4.957    -4.956     0.001     (0)  
    CaH[13C]O3+     1.110e-06   1.019e-06    -5.955    -5.992    -0.037     (0)  
    H[13C]O2[18O]-   1.049e-07   9.599e-08    -6.979    -7.018    -0.039     (0)  
-   H[13C]O[18O]O-   1.049e-07   9.599e-08    -6.979    -7.018    -0.039     (0)  
    H[13C][18O]O2-   1.049e-07   9.599e-08    -6.979    -7.018    -0.039     (0)  
+   H[13C]O[18O]O-   1.049e-07   9.599e-08    -6.979    -7.018    -0.039     (0)  
    Ca[13C]O3       6.096e-08   6.106e-08    -7.215    -7.214     0.001     (0)  
    [13C]O[18O]     4.590e-08   4.597e-08    -7.338    -7.338     0.001     (0)  
    [13C]O3-2       3.127e-08   2.191e-08    -7.505    -7.659    -0.155     (0)  
-   CaH[13C]O2[18O]+   2.216e-09   2.032e-09    -8.655    -8.692    -0.037     (0)  
    CaH[13C]O[18O]O+   2.216e-09   2.032e-09    -8.655    -8.692    -0.037     (0)  
    CaH[13C][18O]O2+   2.216e-09   2.032e-09    -8.655    -8.692    -0.037     (0)  
+   CaH[13C]O2[18O]+   2.216e-09   2.032e-09    -8.655    -8.692    -0.037     (0)  
    Ca[13C]O2[18O]   3.649e-10   3.655e-10    -9.438    -9.437     0.001     (0)  
-   H[13C]O[18O]2-   2.093e-10   1.915e-10    -9.679    -9.718    -0.039     (0)  
-   H[13C][18O]2O-   2.093e-10   1.915e-10    -9.679    -9.718    -0.039     (0)  
    H[13C][18O]O[18O]-   2.093e-10   1.915e-10    -9.679    -9.718    -0.039     (0)  
+   H[13C][18O]2O-   2.093e-10   1.915e-10    -9.679    -9.718    -0.039     (0)  
+   H[13C]O[18O]2-   2.093e-10   1.915e-10    -9.679    -9.718    -0.039     (0)  
    [13C]O2[18O]-2   1.872e-10   1.311e-10    -9.728    -9.882    -0.155     (0)  
-[14C](-4)     2.636e-31
-   [14C]H4         2.636e-31   2.641e-31   -30.579   -30.578     0.001     (0)  
+[14C](-4)     1.416e-31
+   [14C]H4         1.416e-31   1.418e-31   -30.849   -30.848     0.001     (0)  
 [14C](4)      3.178e-17
    H[14C]O3-       2.567e-17   2.349e-17   -16.591   -16.629    -0.039     (0)  
    [14C]O2         5.342e-18   5.351e-18   -17.272   -17.272     0.001     (0)  
    CaH[14C]O3+     5.421e-19   4.973e-19   -18.266   -18.303    -0.037     (0)  
-   H[14C]O2[18O]-   5.122e-20   4.686e-20   -19.291   -19.329    -0.039     (0)  
-   H[14C]O[18O]O-   5.122e-20   4.686e-20   -19.291   -19.329    -0.039     (0)  
    H[14C][18O]O2-   5.122e-20   4.686e-20   -19.291   -19.329    -0.039     (0)  
+   H[14C]O[18O]O-   5.122e-20   4.686e-20   -19.291   -19.329    -0.039     (0)  
+   H[14C]O2[18O]-   5.122e-20   4.686e-20   -19.291   -19.329    -0.039     (0)  
    Ca[14C]O3       2.972e-20   2.977e-20   -19.527   -19.526     0.001     (0)  
    [14C]O[18O]     2.221e-20   2.225e-20   -19.653   -19.653     0.001     (0)  
    [14C]O3-2       1.525e-20   1.068e-20   -19.817   -19.971    -0.155     (0)  
    CaH[14C]O2[18O]+   1.082e-21   9.922e-22   -20.966   -21.003    -0.037     (0)  
-   CaH[14C]O[18O]O+   1.082e-21   9.922e-22   -20.966   -21.003    -0.037     (0)  
    CaH[14C][18O]O2+   1.082e-21   9.922e-22   -20.966   -21.003    -0.037     (0)  
+   CaH[14C]O[18O]O+   1.082e-21   9.922e-22   -20.966   -21.003    -0.037     (0)  
    Ca[14C]O2[18O]   1.779e-22   1.782e-22   -21.750   -21.749     0.001     (0)  
+   H[14C][18O]O[18O]-   1.022e-22   9.350e-23   -21.991   -22.029    -0.039     (0)  
    H[14C]O[18O]2-   1.022e-22   9.350e-23   -21.991   -22.029    -0.039     (0)  
    H[14C][18O]2O-   1.022e-22   9.350e-23   -21.991   -22.029    -0.039     (0)  
-   H[14C][18O]O[18O]-   1.022e-22   9.350e-23   -21.991   -22.029    -0.039     (0)  
    [14C]O2[18O]-2   9.125e-23   6.393e-23   -22.040   -22.194    -0.155     (0)  
 [18O](-2)     1.109e-01
    H2[18O]         1.108e-01   1.991e-03    -0.955    -2.701    -1.746     (0)  
    HCO2[18O]-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
    HC[18O]O2-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
+   HCO[18O]O-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
 [18O](0)      0.000e+00
-   O[18O]          0.000e+00   0.000e+00   -69.632   -69.631     0.001     (0)  
-   [18O]2          0.000e+00   0.000e+00   -72.633   -72.632     0.001     (0)  
+   O[18O]          0.000e+00   0.000e+00   -69.497   -69.496     0.001     (0)  
+   [18O]2          0.000e+00   0.000e+00   -72.498   -72.497     0.001     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
   [13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
-  [13C]H4(g)      -15.40    -18.26   -2.86  [13C]H4
+  [13C]H4(g)      -15.67    -18.53   -2.86  [13C]H4
   [13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
   [13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
   [14C][18O]2(g)  -21.17    -22.67   -1.50  [14C][18O]2
-  [14C]H4(g)      -27.72    -30.58   -2.86  [14C]H4
+  [14C]H4(g)      -27.99    -30.85   -2.86  [14C]H4
   [14C]O2(g)      -15.80    -17.27   -1.47  [14C]O2
   [14C]O[18O](g)  -18.18    -19.97   -1.79  [14C]O[18O]
-  [18O]2(g)       -70.34    -72.63   -2.29  [18O]2
+  [18O]2(g)       -70.21    -72.50   -2.29  [18O]2
   C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
   Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
   Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
@@ -17988,14 +18018,14 @@ O(0)          0.000e+00
   CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
   CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
   Calcite          -0.01     -8.49   -8.48  CaCO3
-  CH4(g)          -13.45    -16.31   -2.86  CH4
+  CH4(g)          -13.72    -16.58   -2.86  CH4
   CO2(g)           -1.53     -3.00   -1.47  CO2
   CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-  H2(g)            -9.42    -12.57   -3.15  H2
+  H2(g)            -9.49    -12.64   -3.15  H2
   H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
   H2O(g)           -1.51     -0.00    1.51  H2O
-  O2(g)           -64.34    -67.23   -2.89  O2
-  O[18O](g)       -67.04    -69.93   -2.89  O[18O]
+  O2(g)           -64.21    -67.10   -2.89  O2
+  O[18O](g)       -66.91    -69.80   -2.89  O[18O]
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -18019,6 +18049,12 @@ Beginning of batch-reaction calculations.
 
 Reaction step 1.
 
+WARNING: Maximum iterations exceeded, 100
+
+WARNING: Numerical method failed with this set of convergence parameters.
+
+WARNING: Trying reduced tolerance 1e-16 ...
+
 Using solution 1.	Solution after simulation 71.
 Using solid solution assemblage 1.	With [14C]
 Using reaction 1.	
@@ -18104,14 +18140,14 @@ Calcite                                     5.00e-04
 Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
 Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
 Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1   -7.9936e-12             0
+Alpha 18O HCO3-/H2O(l)                            1   -4.1078e-12             0
 Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
 Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1   -1.7574e-09             0
+Alpha 18O CO3-2/H2O(l)                            1   -1.6915e-09             0
 Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
 Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
-Alpha 13C CH4(aq)/CO2(aq)                         1    1.5321e-11             0
-Alpha 14C CH4(aq)/CO2(aq)                         1    8.8818e-12             0
+Alpha 13C CH4(aq)/CO2(aq)                         1    1.3101e-11             0
+Alpha 14C CH4(aq)/CO2(aq)                         1    8.8818e-13             0
 Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
 Alpha 13C Calcite/CO2(aq)                    1.0107        10.641        10.641
 Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
@@ -18129,16 +18165,16 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.989      Charge balance
-                                       pe  =  -2.265      Adjusted to redox equilibrium
+                                       pe  =  -2.215      Adjusted to redox equilibrium
                         Activity of water  =   0.998
                  Ionic strength (mol/kgw)  =   7.138e-03
                        Mass of water (kg)  =   9.971e-01
                  Total alkalinity (eq/kg)  =   4.902e-03
                        Total CO2 (mol/kg)  =   5.840e-03
                          Temperature (°C)  =  25.00
-                  Electrical balance (eq)  =   3.317e-13
+                  Electrical balance (eq)  =   5.720e-13
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
-                               Iterations  =  76
+                               Iterations  =  71 (172 overall)
                                   Total H  = 1.110126e+02
                                   Total O  = 5.540996e+01
 
@@ -18150,25 +18186,25 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
    H3O+            1.111e-07   1.027e-07    -6.954    -6.989    -0.034      0.00
    OH-             1.063e-07   9.713e-08    -6.973    -7.013    -0.039     (0)  
    H2O             5.556e+01   9.980e-01     1.745    -0.001     0.000     18.07
-C(-4)         4.078e-17
-   CH4             4.078e-17   4.085e-17   -16.390   -16.389     0.001     (0)  
+C(-4)         1.623e-17
+   CH4             1.623e-17   1.626e-17   -16.790   -16.789     0.001     (0)  
 C(4)          5.840e-03
    HCO3-           4.703e-03   4.303e-03    -2.328    -2.366    -0.039     (0)  
    CO2             9.958e-04   9.974e-04    -3.002    -3.001     0.001     (0)  
    CaHCO3+         9.932e-05   9.111e-05    -4.003    -4.040    -0.037     (0)  
-   HCO2[18O]-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
    HC[18O]O2-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
+   HCO[18O]O-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
+   HCO2[18O]-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
    CaCO3           5.460e-06   5.469e-06    -5.263    -5.262     0.001     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CO3-2           2.801e-06   1.962e-06    -5.553    -5.707    -0.155     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
+   HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HCO[18O]2-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HC[18O]2O-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
-   HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    CO2[18O]-2      1.677e-08   1.175e-08    -7.776    -7.930    -0.155     (0)  
 Ca            2.451e-03
    Ca+2            2.345e-03   1.659e-03    -2.630    -2.780    -0.150     (0)  
@@ -18176,50 +18212,50 @@ Ca            2.451e-03
    CaCO3           5.460e-06   5.469e-06    -5.263    -5.262     0.001     (0)  
    CaH[13C]O3+     1.110e-06   1.019e-06    -5.955    -5.992    -0.037     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    Ca[13C]O3       6.096e-08   6.106e-08    -7.215    -7.214     0.001     (0)  
    CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-H(0)          5.074e-13
-   H2              2.537e-13   2.541e-13   -12.596   -12.595     0.001     (0)  
+H(0)          4.031e-13
+   H2              2.015e-13   2.019e-13   -12.696   -12.695     0.001     (0)  
 O(0)          0.000e+00
-   O2              0.000e+00   0.000e+00   -67.193   -67.192     0.001     (0)  
-   O[18O]          0.000e+00   0.000e+00   -69.592   -69.591     0.001     (0)  
-[13C](-4)     4.520e-19
-   [13C]H4         4.520e-19   4.528e-19   -18.345   -18.344     0.001     (0)  
+   O2              0.000e+00   0.000e+00   -66.993   -66.992     0.001     (0)  
+   O[18O]          0.000e+00   0.000e+00   -69.392   -69.391     0.001     (0)  
+[13C](-4)     1.799e-19
+   [13C]H4         1.799e-19   1.802e-19   -18.745   -18.744     0.001     (0)  
 [13C](4)      6.519e-05
    H[13C]O3-       5.259e-05   4.811e-05    -4.279    -4.318    -0.039     (0)  
    [13C]O2         1.104e-05   1.106e-05    -4.957    -4.956     0.001     (0)  
    CaH[13C]O3+     1.110e-06   1.019e-06    -5.955    -5.992    -0.037     (0)  
-   H[13C]O2[18O]-   1.049e-07   9.599e-08    -6.979    -7.018    -0.039     (0)  
-   H[13C]O[18O]O-   1.049e-07   9.599e-08    -6.979    -7.018    -0.039     (0)  
    H[13C][18O]O2-   1.049e-07   9.599e-08    -6.979    -7.018    -0.039     (0)  
+   H[13C]O[18O]O-   1.049e-07   9.599e-08    -6.979    -7.018    -0.039     (0)  
+   H[13C]O2[18O]-   1.049e-07   9.599e-08    -6.979    -7.018    -0.039     (0)  
    Ca[13C]O3       6.096e-08   6.106e-08    -7.215    -7.214     0.001     (0)  
    [13C]O[18O]     4.590e-08   4.597e-08    -7.338    -7.338     0.001     (0)  
    [13C]O3-2       3.127e-08   2.191e-08    -7.505    -7.659    -0.155     (0)  
+   CaH[13C][18O]O2+   2.216e-09   2.032e-09    -8.655    -8.692    -0.037     (0)  
    CaH[13C]O2[18O]+   2.216e-09   2.032e-09    -8.655    -8.692    -0.037     (0)  
    CaH[13C]O[18O]O+   2.216e-09   2.032e-09    -8.655    -8.692    -0.037     (0)  
-   CaH[13C][18O]O2+   2.216e-09   2.032e-09    -8.655    -8.692    -0.037     (0)  
    Ca[13C]O2[18O]   3.649e-10   3.655e-10    -9.438    -9.437     0.001     (0)  
-   H[13C]O[18O]2-   2.093e-10   1.915e-10    -9.679    -9.718    -0.039     (0)  
-   H[13C][18O]2O-   2.093e-10   1.915e-10    -9.679    -9.718    -0.039     (0)  
    H[13C][18O]O[18O]-   2.093e-10   1.915e-10    -9.679    -9.718    -0.039     (0)  
+   H[13C][18O]2O-   2.093e-10   1.915e-10    -9.679    -9.718    -0.039     (0)  
+   H[13C]O[18O]2-   2.093e-10   1.915e-10    -9.679    -9.718    -0.039     (0)  
    [13C]O2[18O]-2   1.872e-10   1.311e-10    -9.728    -9.882    -0.155     (0)  
-[14C](-4)     2.016e-31
-   [14C]H4         2.016e-31   2.019e-31   -30.696   -30.695     0.001     (0)  
+[14C](-4)     8.022e-32
+   [14C]H4         8.022e-32   8.035e-32   -31.096   -31.095     0.001     (0)  
 [14C](4)      2.928e-17
    H[14C]O3-       2.365e-17   2.164e-17   -16.626   -16.665    -0.039     (0)  
    [14C]O2         4.921e-18   4.929e-18   -17.308   -17.307     0.001     (0)  
    CaH[14C]O3+     4.994e-19   4.581e-19   -18.302   -18.339    -0.037     (0)  
-   H[14C]O2[18O]-   4.719e-20   4.317e-20   -19.326   -19.365    -0.039     (0)  
-   H[14C]O[18O]O-   4.719e-20   4.317e-20   -19.326   -19.365    -0.039     (0)  
    H[14C][18O]O2-   4.719e-20   4.317e-20   -19.326   -19.365    -0.039     (0)  
+   H[14C]O[18O]O-   4.719e-20   4.317e-20   -19.326   -19.365    -0.039     (0)  
+   H[14C]O2[18O]-   4.719e-20   4.317e-20   -19.326   -19.365    -0.039     (0)  
    Ca[14C]O3       2.738e-20   2.742e-20   -19.563   -19.562     0.001     (0)  
    [14C]O[18O]     2.046e-20   2.050e-20   -19.689   -19.688     0.001     (0)  
    [14C]O3-2       1.404e-20   9.839e-21   -19.852   -20.007    -0.155     (0)  
    CaH[14C]O2[18O]+   9.964e-22   9.141e-22   -21.002   -21.039    -0.037     (0)  
-   CaH[14C]O[18O]O+   9.964e-22   9.141e-22   -21.002   -21.039    -0.037     (0)  
    CaH[14C][18O]O2+   9.964e-22   9.141e-22   -21.002   -21.039    -0.037     (0)  
+   CaH[14C]O[18O]O+   9.964e-22   9.141e-22   -21.002   -21.039    -0.037     (0)  
    Ca[14C]O2[18O]   1.639e-22   1.641e-22   -21.785   -21.785     0.001     (0)  
    H[14C]O[18O]2-   9.415e-23   8.613e-23   -22.026   -22.065    -0.039     (0)  
    H[14C][18O]2O-   9.415e-23   8.613e-23   -22.026   -22.065    -0.039     (0)  
@@ -18228,29 +18264,29 @@ O(0)          0.000e+00
 [18O](-2)     1.109e-01
    H2[18O]         1.108e-01   1.991e-03    -0.955    -2.701    -1.746     (0)  
    HCO2[18O]-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
    HC[18O]O2-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
+   HCO[18O]O-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
 [18O](0)      0.000e+00
-   O[18O]          0.000e+00   0.000e+00   -69.592   -69.591     0.001     (0)  
-   [18O]2          0.000e+00   0.000e+00   -72.593   -72.592     0.001     (0)  
+   O[18O]          0.000e+00   0.000e+00   -69.392   -69.391     0.001     (0)  
+   [18O]2          0.000e+00   0.000e+00   -72.393   -72.392     0.001     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
   [13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
-  [13C]H4(g)      -15.48    -18.34   -2.86  [13C]H4
+  [13C]H4(g)      -15.88    -18.74   -2.86  [13C]H4
   [13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
   [13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
   [14C][18O]2(g)  -21.20    -22.71   -1.50  [14C][18O]2
-  [14C]H4(g)      -27.83    -30.69   -2.86  [14C]H4
+  [14C]H4(g)      -28.23    -31.09   -2.86  [14C]H4
   [14C]O2(g)      -15.84    -17.31   -1.47  [14C]O2
   [14C]O[18O](g)  -18.22    -20.01   -1.79  [14C]O[18O]
-  [18O]2(g)       -70.30    -72.59   -2.29  [18O]2
+  [18O]2(g)       -70.10    -72.39   -2.29  [18O]2
   C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
   Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
   Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
@@ -18264,14 +18300,14 @@ O(0)          0.000e+00
   CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
   CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
   Calcite          -0.01     -8.49   -8.48  CaCO3
-  CH4(g)          -13.53    -16.39   -2.86  CH4
+  CH4(g)          -13.93    -16.79   -2.86  CH4
   CO2(g)           -1.53     -3.00   -1.47  CO2
   CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-  H2(g)            -9.44    -12.59   -3.15  H2
+  H2(g)            -9.54    -12.69   -3.15  H2
   H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
   H2O(g)           -1.51     -0.00    1.51  H2O
-  O2(g)           -64.30    -67.19   -2.89  O2
-  O[18O](g)       -67.00    -69.89   -2.89  O[18O]
+  O2(g)           -64.10    -66.99   -2.89  O2
+  O[18O](g)       -66.80    -69.69   -2.89  O[18O]
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -18386,14 +18422,14 @@ Calcite                                     5.00e-04
 Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
 Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
 Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1   -6.3283e-12             0
+Alpha 18O HCO3-/H2O(l)                            1   -8.4377e-12             0
 Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
 Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1   -1.6239e-09             0
+Alpha 18O CO3-2/H2O(l)                            1   -1.5591e-09             0
 Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
 Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
-Alpha 13C CH4(aq)/CO2(aq)                         1   -2.7756e-12             0
-Alpha 14C CH4(aq)/CO2(aq)                         1   -2.9976e-12             0
+Alpha 13C CH4(aq)/CO2(aq)                         1   -1.1102e-12             0
+Alpha 14C CH4(aq)/CO2(aq)                         1    -9.992e-13             0
 Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
 Alpha 13C Calcite/CO2(aq)                    1.0107        10.641        10.641
 Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
@@ -18411,16 +18447,16 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.989      Charge balance
-                                       pe  =  -2.259      Adjusted to redox equilibrium
+                                       pe  =  -2.199      Adjusted to redox equilibrium
                         Activity of water  =   0.998
                  Ionic strength (mol/kgw)  =   7.138e-03
                        Mass of water (kg)  =   9.971e-01
                  Total alkalinity (eq/kg)  =   4.902e-03
                        Total CO2 (mol/kg)  =   5.840e-03
                          Temperature (°C)  =  25.00
-                  Electrical balance (eq)  =   3.317e-13
+                  Electrical balance (eq)  =   5.720e-13
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
-                               Iterations  =  69 (170 overall)
+                               Iterations  = 151 (252 overall)
                                   Total H  = 1.110126e+02
                                   Total O  = 5.540996e+01
 
@@ -18432,14 +18468,14 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
    H3O+            1.111e-07   1.027e-07    -6.954    -6.989    -0.034      0.00
    OH-             1.063e-07   9.713e-08    -6.973    -7.013    -0.039     (0)  
    H2O             5.556e+01   9.980e-01     1.745    -0.001     0.000     18.07
-C(-4)         3.600e-17
-   CH4             3.600e-17   3.606e-17   -16.444   -16.443     0.001     (0)  
+C(-4)         1.198e-17
+   CH4             1.198e-17   1.200e-17   -16.921   -16.921     0.001     (0)  
 C(4)          5.840e-03
    HCO3-           4.703e-03   4.303e-03    -2.328    -2.366    -0.039     (0)  
    CO2             9.958e-04   9.974e-04    -3.002    -3.001     0.001     (0)  
    CaHCO3+         9.932e-05   9.111e-05    -4.003    -4.040    -0.037     (0)  
-   HCO2[18O]-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
    HCO[18O]O-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
+   HCO2[18O]-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
    HC[18O]O2-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
    CaCO3           5.460e-06   5.469e-06    -5.263    -5.262     0.001     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
@@ -18448,9 +18484,9 @@ C(4)          5.840e-03
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
+   HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HCO[18O]2-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HC[18O]2O-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
-   HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    CO2[18O]-2      1.677e-08   1.175e-08    -7.776    -7.930    -0.155     (0)  
 Ca            2.451e-03
    Ca+2            2.345e-03   1.659e-03    -2.630    -2.780    -0.150     (0)  
@@ -18458,23 +18494,23 @@ Ca            2.451e-03
    CaCO3           5.460e-06   5.469e-06    -5.263    -5.262     0.001     (0)  
    CaH[13C]O3+     1.110e-06   1.019e-06    -5.955    -5.992    -0.037     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    Ca[13C]O3       6.096e-08   6.106e-08    -7.215    -7.214     0.001     (0)  
    CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-H(0)          4.919e-13
-   H2              2.459e-13   2.463e-13   -12.609   -12.608     0.001     (0)  
+H(0)          3.736e-13
+   H2              1.868e-13   1.871e-13   -12.729   -12.728     0.001     (0)  
 O(0)          0.000e+00
-   O2              0.000e+00   0.000e+00   -67.166   -67.165     0.001     (0)  
-   O[18O]          0.000e+00   0.000e+00   -69.565   -69.564     0.001     (0)  
-[13C](-4)     3.990e-19
-   [13C]H4         3.990e-19   3.997e-19   -18.399   -18.398     0.001     (0)  
+   O2              0.000e+00   0.000e+00   -66.927   -66.926     0.001     (0)  
+   O[18O]          0.000e+00   0.000e+00   -69.326   -69.325     0.001     (0)  
+[13C](-4)     1.328e-19
+   [13C]H4         1.328e-19   1.330e-19   -18.877   -18.876     0.001     (0)  
 [13C](4)      6.519e-05
    H[13C]O3-       5.259e-05   4.811e-05    -4.279    -4.318    -0.039     (0)  
    [13C]O2         1.104e-05   1.106e-05    -4.957    -4.956     0.001     (0)  
    CaH[13C]O3+     1.110e-06   1.019e-06    -5.955    -5.992    -0.037     (0)  
-   H[13C]O2[18O]-   1.049e-07   9.599e-08    -6.979    -7.018    -0.039     (0)  
    H[13C]O[18O]O-   1.049e-07   9.599e-08    -6.979    -7.018    -0.039     (0)  
+   H[13C]O2[18O]-   1.049e-07   9.599e-08    -6.979    -7.018    -0.039     (0)  
    H[13C][18O]O2-   1.049e-07   9.599e-08    -6.979    -7.018    -0.039     (0)  
    Ca[13C]O3       6.096e-08   6.106e-08    -7.215    -7.214     0.001     (0)  
    [13C]O[18O]     4.590e-08   4.597e-08    -7.338    -7.338     0.001     (0)  
@@ -18483,56 +18519,56 @@ O(0)          0.000e+00
    CaH[13C]O[18O]O+   2.216e-09   2.032e-09    -8.655    -8.692    -0.037     (0)  
    CaH[13C][18O]O2+   2.216e-09   2.032e-09    -8.655    -8.692    -0.037     (0)  
    Ca[13C]O2[18O]   3.649e-10   3.655e-10    -9.438    -9.437     0.001     (0)  
-   H[13C]O[18O]2-   2.093e-10   1.915e-10    -9.679    -9.718    -0.039     (0)  
-   H[13C][18O]2O-   2.093e-10   1.915e-10    -9.679    -9.718    -0.039     (0)  
    H[13C][18O]O[18O]-   2.093e-10   1.915e-10    -9.679    -9.718    -0.039     (0)  
+   H[13C][18O]2O-   2.093e-10   1.915e-10    -9.679    -9.718    -0.039     (0)  
+   H[13C]O[18O]2-   2.093e-10   1.915e-10    -9.679    -9.718    -0.039     (0)  
    [13C]O2[18O]-2   1.872e-10   1.311e-10    -9.728    -9.882    -0.155     (0)  
-[14C](-4)     1.639e-31
-   [14C]H4         1.639e-31   1.642e-31   -30.785   -30.785     0.001     (0)  
+[14C](-4)     5.455e-32
+   [14C]H4         5.455e-32   5.464e-32   -31.263   -31.262     0.001     (0)  
 [14C](4)      2.697e-17
    H[14C]O3-       2.179e-17   1.993e-17   -16.662   -16.700    -0.039     (0)  
    [14C]O2         4.534e-18   4.541e-18   -17.344   -17.343     0.001     (0)  
    CaH[14C]O3+     4.601e-19   4.220e-19   -18.337   -18.375    -0.037     (0)  
-   H[14C]O2[18O]-   4.347e-20   3.977e-20   -19.362   -19.400    -0.039     (0)  
-   H[14C]O[18O]O-   4.347e-20   3.977e-20   -19.362   -19.400    -0.039     (0)  
    H[14C][18O]O2-   4.347e-20   3.977e-20   -19.362   -19.400    -0.039     (0)  
+   H[14C]O[18O]O-   4.347e-20   3.977e-20   -19.362   -19.400    -0.039     (0)  
+   H[14C]O2[18O]-   4.347e-20   3.977e-20   -19.362   -19.400    -0.039     (0)  
    Ca[14C]O3       2.522e-20   2.526e-20   -19.598   -19.598     0.001     (0)  
    [14C]O[18O]     1.885e-20   1.888e-20   -19.725   -19.724     0.001     (0)  
    [14C]O3-2       1.294e-20   9.064e-21   -19.888   -20.043    -0.155     (0)  
    CaH[14C]O2[18O]+   9.180e-22   8.421e-22   -21.037   -21.075    -0.037     (0)  
-   CaH[14C]O[18O]O+   9.180e-22   8.421e-22   -21.037   -21.075    -0.037     (0)  
    CaH[14C][18O]O2+   9.180e-22   8.421e-22   -21.037   -21.075    -0.037     (0)  
+   CaH[14C]O[18O]O+   9.180e-22   8.421e-22   -21.037   -21.075    -0.037     (0)  
    Ca[14C]O2[18O]   1.510e-22   1.512e-22   -21.821   -21.820     0.001     (0)  
-   H[14C]O[18O]2-   8.673e-23   7.935e-23   -22.062   -22.100    -0.039     (0)  
    H[14C][18O]2O-   8.673e-23   7.935e-23   -22.062   -22.100    -0.039     (0)  
    H[14C][18O]O[18O]-   8.673e-23   7.935e-23   -22.062   -22.100    -0.039     (0)  
+   H[14C]O[18O]2-   8.673e-23   7.935e-23   -22.062   -22.100    -0.039     (0)  
    [14C]O2[18O]-2   7.744e-23   5.425e-23   -22.111   -22.266    -0.155     (0)  
 [18O](-2)     1.109e-01
    H2[18O]         1.108e-01   1.991e-03    -0.955    -2.701    -1.746     (0)  
    HCO2[18O]-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
    HC[18O]O2-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
+   HCO[18O]O-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
 [18O](0)      0.000e+00
-   O[18O]          0.000e+00   0.000e+00   -69.565   -69.564     0.001     (0)  
-   [18O]2          0.000e+00   0.000e+00   -72.566   -72.565     0.001     (0)  
+   O[18O]          0.000e+00   0.000e+00   -69.326   -69.325     0.001     (0)  
+   [18O]2          0.000e+00   0.000e+00   -72.327   -72.326     0.001     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
   [13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
-  [13C]H4(g)      -15.54    -18.40   -2.86  [13C]H4
+  [13C]H4(g)      -16.02    -18.88   -2.86  [13C]H4
   [13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
   [13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
   [14C][18O]2(g)  -21.24    -22.74   -1.50  [14C][18O]2
-  [14C]H4(g)      -27.92    -30.78   -2.86  [14C]H4
+  [14C]H4(g)      -28.40    -31.26   -2.86  [14C]H4
   [14C]O2(g)      -15.87    -17.34   -1.47  [14C]O2
   [14C]O[18O](g)  -18.26    -20.04   -1.79  [14C]O[18O]
-  [18O]2(g)       -70.27    -72.56   -2.29  [18O]2
+  [18O]2(g)       -70.04    -72.33   -2.29  [18O]2
   C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
   Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
   Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
@@ -18546,14 +18582,14 @@ O(0)          0.000e+00
   CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
   CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
   Calcite          -0.01     -8.49   -8.48  CaCO3
-  CH4(g)          -13.58    -16.44   -2.86  CH4
+  CH4(g)          -14.06    -16.92   -2.86  CH4
   CO2(g)           -1.53     -3.00   -1.47  CO2
   CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-  H2(g)            -9.46    -12.61   -3.15  H2
+  H2(g)            -9.58    -12.73   -3.15  H2
   H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
   H2O(g)           -1.51     -0.00    1.51  H2O
-  O2(g)           -64.27    -67.16   -2.89  O2
-  O[18O](g)       -66.97    -69.86   -2.89  O[18O]
+  O2(g)           -64.03    -66.93   -2.89  O2
+  O[18O](g)       -66.73    -69.63   -2.89  O[18O]
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -18668,14 +18704,14 @@ Calcite                                     5.00e-04
 Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
 Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
 Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1   -4.5519e-12             0
+Alpha 18O HCO3-/H2O(l)                            1   -5.8842e-12             0
 Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
 Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
 Alpha 18O CO3-2/H2O(l)                            1   -1.5529e-09             0
 Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
 Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
-Alpha 13C CH4(aq)/CO2(aq)                         1    9.3259e-12             0
-Alpha 14C CH4(aq)/CO2(aq)                         1   -3.2196e-12             0
+Alpha 13C CH4(aq)/CO2(aq)                         1    2.2204e-13             0
+Alpha 14C CH4(aq)/CO2(aq)                         1     -9.77e-12             0
 Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
 Alpha 13C Calcite/CO2(aq)                    1.0107        10.641        10.641
 Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
@@ -18693,16 +18729,16 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.989      Charge balance
-                                       pe  =  -2.247      Adjusted to redox equilibrium
+                                       pe  =  -2.165      Adjusted to redox equilibrium
                         Activity of water  =   0.998
                  Ionic strength (mol/kgw)  =   7.138e-03
                        Mass of water (kg)  =   9.971e-01
                  Total alkalinity (eq/kg)  =   4.902e-03
                        Total CO2 (mol/kg)  =   5.840e-03
                          Temperature (°C)  =  25.00
-                  Electrical balance (eq)  =   3.317e-13
+                  Electrical balance (eq)  =   5.720e-13
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
-                               Iterations  = 117 (218 overall)
+                               Iterations  =  98 (199 overall)
                                   Total H  = 1.110126e+02
                                   Total O  = 5.540996e+01
 
@@ -18714,25 +18750,25 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
    H3O+            1.111e-07   1.027e-07    -6.954    -6.989    -0.034      0.00
    OH-             1.063e-07   9.713e-08    -6.973    -7.013    -0.039     (0)  
    H2O             5.556e+01   9.980e-01     1.745    -0.001     0.000     18.07
-C(-4)         2.910e-17
-   CH4             2.910e-17   2.915e-17   -16.536   -16.535     0.001     (0)  
+C(-4)         6.407e-18
+   CH4             6.407e-18   6.417e-18   -17.193   -17.193     0.001     (0)  
 C(4)          5.840e-03
    HCO3-           4.703e-03   4.303e-03    -2.328    -2.366    -0.039     (0)  
    CO2             9.958e-04   9.974e-04    -3.002    -3.001     0.001     (0)  
    CaHCO3+         9.932e-05   9.111e-05    -4.003    -4.040    -0.037     (0)  
    HCO2[18O]-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
    HC[18O]O2-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
+   HCO[18O]O-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
    CaCO3           5.460e-06   5.469e-06    -5.263    -5.262     0.001     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CO3-2           2.801e-06   1.962e-06    -5.553    -5.707    -0.155     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
+   HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HCO[18O]2-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HC[18O]2O-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
-   HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    CO2[18O]-2      1.677e-08   1.175e-08    -7.776    -7.930    -0.155     (0)  
 Ca            2.451e-03
    Ca+2            2.345e-03   1.659e-03    -2.630    -2.780    -0.150     (0)  
@@ -18740,81 +18776,81 @@ Ca            2.451e-03
    CaCO3           5.460e-06   5.469e-06    -5.263    -5.262     0.001     (0)  
    CaH[13C]O3+     1.110e-06   1.019e-06    -5.955    -5.992    -0.037     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    Ca[13C]O3       6.096e-08   6.106e-08    -7.215    -7.214     0.001     (0)  
    CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-H(0)          4.664e-13
-   H2              2.332e-13   2.336e-13   -12.632   -12.632     0.001     (0)  
+H(0)          3.195e-13
+   H2              1.597e-13   1.600e-13   -12.797   -12.796     0.001     (0)  
 O(0)          0.000e+00
-   O2              0.000e+00   0.000e+00   -67.119   -67.119     0.001     (0)  
-   O[18O]          0.000e+00   0.000e+00   -69.518   -69.518     0.001     (0)  
-[13C](-4)     3.226e-19
-   [13C]H4         3.226e-19   3.231e-19   -18.491   -18.491     0.001     (0)  
+   O2              0.000e+00   0.000e+00   -66.791   -66.790     0.001     (0)  
+   O[18O]          0.000e+00   0.000e+00   -69.190   -69.189     0.001     (0)  
+[13C](-4)     7.101e-20
+   [13C]H4         7.101e-20   7.113e-20   -19.149   -19.148     0.001     (0)  
 [13C](4)      6.519e-05
    H[13C]O3-       5.259e-05   4.811e-05    -4.279    -4.318    -0.039     (0)  
    [13C]O2         1.104e-05   1.106e-05    -4.957    -4.956     0.001     (0)  
    CaH[13C]O3+     1.110e-06   1.019e-06    -5.955    -5.992    -0.037     (0)  
    H[13C]O2[18O]-   1.049e-07   9.599e-08    -6.979    -7.018    -0.039     (0)  
-   H[13C]O[18O]O-   1.049e-07   9.599e-08    -6.979    -7.018    -0.039     (0)  
    H[13C][18O]O2-   1.049e-07   9.599e-08    -6.979    -7.018    -0.039     (0)  
+   H[13C]O[18O]O-   1.049e-07   9.599e-08    -6.979    -7.018    -0.039     (0)  
    Ca[13C]O3       6.096e-08   6.106e-08    -7.215    -7.214     0.001     (0)  
    [13C]O[18O]     4.590e-08   4.597e-08    -7.338    -7.338     0.001     (0)  
    [13C]O3-2       3.127e-08   2.191e-08    -7.505    -7.659    -0.155     (0)  
-   CaH[13C]O2[18O]+   2.216e-09   2.032e-09    -8.655    -8.692    -0.037     (0)  
    CaH[13C]O[18O]O+   2.216e-09   2.032e-09    -8.655    -8.692    -0.037     (0)  
    CaH[13C][18O]O2+   2.216e-09   2.032e-09    -8.655    -8.692    -0.037     (0)  
+   CaH[13C]O2[18O]+   2.216e-09   2.032e-09    -8.655    -8.692    -0.037     (0)  
    Ca[13C]O2[18O]   3.649e-10   3.655e-10    -9.438    -9.437     0.001     (0)  
-   H[13C]O[18O]2-   2.093e-10   1.915e-10    -9.679    -9.718    -0.039     (0)  
-   H[13C][18O]2O-   2.093e-10   1.915e-10    -9.679    -9.718    -0.039     (0)  
    H[13C][18O]O[18O]-   2.093e-10   1.915e-10    -9.679    -9.718    -0.039     (0)  
+   H[13C][18O]2O-   2.093e-10   1.915e-10    -9.679    -9.718    -0.039     (0)  
+   H[13C]O[18O]2-   2.093e-10   1.915e-10    -9.679    -9.718    -0.039     (0)  
    [13C]O2[18O]-2   1.872e-10   1.311e-10    -9.728    -9.882    -0.155     (0)  
-[14C](-4)     1.221e-31
-   [14C]H4         1.221e-31   1.223e-31   -30.913   -30.913     0.001     (0)  
+[14C](-4)     2.687e-32
+   [14C]H4         2.687e-32   2.691e-32   -31.571   -31.570     0.001     (0)  
 [14C](4)      2.485e-17
    H[14C]O3-       2.007e-17   1.836e-17   -16.697   -16.736    -0.039     (0)  
    [14C]O2         4.176e-18   4.183e-18   -17.379   -17.378     0.001     (0)  
    CaH[14C]O3+     4.238e-19   3.888e-19   -18.373   -18.410    -0.037     (0)  
-   H[14C]O2[18O]-   4.005e-20   3.664e-20   -19.397   -19.436    -0.039     (0)  
-   H[14C]O[18O]O-   4.005e-20   3.664e-20   -19.397   -19.436    -0.039     (0)  
    H[14C][18O]O2-   4.005e-20   3.664e-20   -19.397   -19.436    -0.039     (0)  
+   H[14C]O[18O]O-   4.005e-20   3.664e-20   -19.397   -19.436    -0.039     (0)  
+   H[14C]O2[18O]-   4.005e-20   3.664e-20   -19.397   -19.436    -0.039     (0)  
    Ca[14C]O3       2.324e-20   2.327e-20   -19.634   -19.633     0.001     (0)  
    [14C]O[18O]     1.737e-20   1.740e-20   -19.760   -19.760     0.001     (0)  
    [14C]O3-2       1.192e-20   8.350e-21   -19.924   -20.078    -0.155     (0)  
    CaH[14C]O2[18O]+   8.456e-22   7.757e-22   -21.073   -21.110    -0.037     (0)  
-   CaH[14C]O[18O]O+   8.456e-22   7.757e-22   -21.073   -21.110    -0.037     (0)  
    CaH[14C][18O]O2+   8.456e-22   7.757e-22   -21.073   -21.110    -0.037     (0)  
+   CaH[14C]O[18O]O+   8.456e-22   7.757e-22   -21.073   -21.110    -0.037     (0)  
    Ca[14C]O2[18O]   1.391e-22   1.393e-22   -21.857   -21.856     0.001     (0)  
+   H[14C][18O]O[18O]-   7.990e-23   7.310e-23   -22.097   -22.136    -0.039     (0)  
    H[14C]O[18O]2-   7.990e-23   7.310e-23   -22.097   -22.136    -0.039     (0)  
    H[14C][18O]2O-   7.990e-23   7.310e-23   -22.097   -22.136    -0.039     (0)  
-   H[14C][18O]O[18O]-   7.990e-23   7.310e-23   -22.097   -22.136    -0.039     (0)  
    [14C]O2[18O]-2   7.134e-23   4.998e-23   -22.147   -22.301    -0.155     (0)  
 [18O](-2)     1.109e-01
    H2[18O]         1.108e-01   1.991e-03    -0.955    -2.701    -1.746     (0)  
    HCO2[18O]-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
    HC[18O]O2-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
+   HCO[18O]O-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
 [18O](0)      0.000e+00
-   O[18O]          0.000e+00   0.000e+00   -69.518   -69.518     0.001     (0)  
-   [18O]2          0.000e+00   0.000e+00   -72.519   -72.519     0.001     (0)  
+   O[18O]          0.000e+00   0.000e+00   -69.190   -69.189     0.001     (0)  
+   [18O]2          0.000e+00   0.000e+00   -72.191   -72.190     0.001     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
   [13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
-  [13C]H4(g)      -15.63    -18.49   -2.86  [13C]H4
+  [13C]H4(g)      -16.29    -19.15   -2.86  [13C]H4
   [13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
   [13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
   [14C][18O]2(g)  -21.27    -22.78   -1.50  [14C][18O]2
-  [14C]H4(g)      -28.05    -30.91   -2.86  [14C]H4
+  [14C]H4(g)      -28.71    -31.57   -2.86  [14C]H4
   [14C]O2(g)      -15.91    -17.38   -1.47  [14C]O2
   [14C]O[18O](g)  -18.29    -20.08   -1.79  [14C]O[18O]
-  [18O]2(g)       -70.23    -72.52   -2.29  [18O]2
+  [18O]2(g)       -69.90    -72.19   -2.29  [18O]2
   C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
   Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
   Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
@@ -18828,14 +18864,14 @@ O(0)          0.000e+00
   CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
   CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
   Calcite          -0.01     -8.49   -8.48  CaCO3
-  CH4(g)          -13.68    -16.54   -2.86  CH4
+  CH4(g)          -14.33    -17.19   -2.86  CH4
   CO2(g)           -1.53     -3.00   -1.47  CO2
   CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-  H2(g)            -9.48    -12.63   -3.15  H2
+  H2(g)            -9.65    -12.80   -3.15  H2
   H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
   H2O(g)           -1.51     -0.00    1.51  H2O
-  O2(g)           -64.23    -67.12   -2.89  O2
-  O[18O](g)       -66.93    -69.82   -2.89  O[18O]
+  O2(g)           -63.90    -66.79   -2.89  O2
+  O[18O](g)       -66.60    -69.49   -2.89  O[18O]
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -18950,14 +18986,14 @@ Calcite                                     5.00e-04
 Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
 Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
 Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1    1.3323e-12             0
+Alpha 18O HCO3-/H2O(l)                            1   -4.1078e-12             0
 Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
 Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1   -1.7137e-09             0
+Alpha 18O CO3-2/H2O(l)                            1   -1.6414e-09             0
 Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
 Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
-Alpha 13C CH4(aq)/CO2(aq)                         1    -5.218e-12             0
-Alpha 14C CH4(aq)/CO2(aq)                         1   -1.7319e-11             0
+Alpha 13C CH4(aq)/CO2(aq)                         1   -1.2212e-11             0
+Alpha 14C CH4(aq)/CO2(aq)                         1   -1.8874e-12             0
 Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
 Alpha 13C Calcite/CO2(aq)                    1.0107        10.641        10.641
 Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
@@ -18975,16 +19011,16 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.989      Charge balance
-                                       pe  =  -2.273      Adjusted to redox equilibrium
+                                       pe  =  -2.176      Adjusted to redox equilibrium
                         Activity of water  =   0.998
                  Ionic strength (mol/kgw)  =   7.138e-03
                        Mass of water (kg)  =   9.971e-01
                  Total alkalinity (eq/kg)  =   4.902e-03
                        Total CO2 (mol/kg)  =   5.840e-03
                          Temperature (°C)  =  25.00
-                  Electrical balance (eq)  =   3.317e-13
+                  Electrical balance (eq)  =   5.720e-13
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
-                               Iterations  = 128 (229 overall)
+                               Iterations  = 112 (213 overall)
                                   Total H  = 1.110126e+02
                                   Total O  = 5.540996e+01
 
@@ -18996,15 +19032,15 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
    H3O+            1.111e-07   1.027e-07    -6.954    -6.989    -0.034      0.00
    OH-             1.063e-07   9.713e-08    -6.973    -7.013    -0.039     (0)  
    H2O             5.556e+01   9.980e-01     1.745    -0.001     0.000     18.07
-C(-4)         4.715e-17
-   CH4             4.715e-17   4.723e-17   -16.326   -16.326     0.001     (0)  
+C(-4)         7.947e-18
+   CH4             7.947e-18   7.960e-18   -17.100   -17.099     0.001     (0)  
 C(4)          5.840e-03
    HCO3-           4.703e-03   4.303e-03    -2.328    -2.366    -0.039     (0)  
    CO2             9.958e-04   9.974e-04    -3.002    -3.001     0.001     (0)  
    CaHCO3+         9.932e-05   9.111e-05    -4.003    -4.040    -0.037     (0)  
-   HCO2[18O]-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
    HC[18O]O2-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
+   HCO[18O]O-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
+   HCO2[18O]-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
    CaCO3           5.460e-06   5.469e-06    -5.263    -5.262     0.001     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CO3-2           2.801e-06   1.962e-06    -5.553    -5.707    -0.155     (0)  
@@ -19012,9 +19048,9 @@ C(4)          5.840e-03
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
+   HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HCO[18O]2-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HC[18O]2O-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
-   HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    CO2[18O]-2      1.677e-08   1.175e-08    -7.776    -7.930    -0.155     (0)  
 Ca            2.451e-03
    Ca+2            2.345e-03   1.659e-03    -2.630    -2.780    -0.150     (0)  
@@ -19022,50 +19058,50 @@ Ca            2.451e-03
    CaCO3           5.460e-06   5.469e-06    -5.263    -5.262     0.001     (0)  
    CaH[13C]O3+     1.110e-06   1.019e-06    -5.955    -5.992    -0.037     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    Ca[13C]O3       6.096e-08   6.106e-08    -7.215    -7.214     0.001     (0)  
    CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-H(0)          5.262e-13
-   H2              2.631e-13   2.635e-13   -12.580   -12.579     0.001     (0)  
+H(0)          3.371e-13
+   H2              1.686e-13   1.688e-13   -12.773   -12.772     0.001     (0)  
 O(0)          0.000e+00
-   O2              0.000e+00   0.000e+00   -67.224   -67.223     0.001     (0)  
-   O[18O]          0.000e+00   0.000e+00   -69.623   -69.622     0.001     (0)  
-[13C](-4)     5.227e-19
-   [13C]H4         5.227e-19   5.235e-19   -18.282   -18.281     0.001     (0)  
+   O2              0.000e+00   0.000e+00   -66.837   -66.837     0.001     (0)  
+   O[18O]          0.000e+00   0.000e+00   -69.236   -69.236     0.001     (0)  
+[13C](-4)     8.809e-20
+   [13C]H4         8.809e-20   8.823e-20   -19.055   -19.054     0.001     (0)  
 [13C](4)      6.519e-05
    H[13C]O3-       5.259e-05   4.811e-05    -4.279    -4.318    -0.039     (0)  
    [13C]O2         1.104e-05   1.106e-05    -4.957    -4.956     0.001     (0)  
    CaH[13C]O3+     1.110e-06   1.019e-06    -5.955    -5.992    -0.037     (0)  
-   H[13C]O2[18O]-   1.049e-07   9.599e-08    -6.979    -7.018    -0.039     (0)  
-   H[13C]O[18O]O-   1.049e-07   9.599e-08    -6.979    -7.018    -0.039     (0)  
    H[13C][18O]O2-   1.049e-07   9.599e-08    -6.979    -7.018    -0.039     (0)  
+   H[13C]O[18O]O-   1.049e-07   9.599e-08    -6.979    -7.018    -0.039     (0)  
+   H[13C]O2[18O]-   1.049e-07   9.599e-08    -6.979    -7.018    -0.039     (0)  
    Ca[13C]O3       6.096e-08   6.106e-08    -7.215    -7.214     0.001     (0)  
    [13C]O[18O]     4.590e-08   4.597e-08    -7.338    -7.338     0.001     (0)  
    [13C]O3-2       3.127e-08   2.191e-08    -7.505    -7.659    -0.155     (0)  
+   CaH[13C][18O]O2+   2.216e-09   2.032e-09    -8.655    -8.692    -0.037     (0)  
    CaH[13C]O2[18O]+   2.216e-09   2.032e-09    -8.655    -8.692    -0.037     (0)  
    CaH[13C]O[18O]O+   2.216e-09   2.032e-09    -8.655    -8.692    -0.037     (0)  
-   CaH[13C][18O]O2+   2.216e-09   2.032e-09    -8.655    -8.692    -0.037     (0)  
    Ca[13C]O2[18O]   3.649e-10   3.655e-10    -9.438    -9.437     0.001     (0)  
-   H[13C]O[18O]2-   2.093e-10   1.915e-10    -9.679    -9.718    -0.039     (0)  
-   H[13C][18O]2O-   2.093e-10   1.915e-10    -9.679    -9.718    -0.039     (0)  
    H[13C][18O]O[18O]-   2.093e-10   1.915e-10    -9.679    -9.718    -0.039     (0)  
+   H[13C][18O]2O-   2.093e-10   1.915e-10    -9.679    -9.718    -0.039     (0)  
+   H[13C]O[18O]2-   2.093e-10   1.915e-10    -9.679    -9.718    -0.039     (0)  
    [13C]O2[18O]-2   1.872e-10   1.311e-10    -9.728    -9.882    -0.155     (0)  
-[14C](-4)     1.822e-31
-   [14C]H4         1.822e-31   1.825e-31   -30.739   -30.739     0.001     (0)  
+[14C](-4)     3.071e-32
+   [14C]H4         3.071e-32   3.076e-32   -31.513   -31.512     0.001     (0)  
 [14C](4)      2.289e-17
    H[14C]O3-       1.849e-17   1.692e-17   -16.733   -16.772    -0.039     (0)  
    [14C]O2         3.847e-18   3.854e-18   -17.415   -17.414     0.001     (0)  
    CaH[14C]O3+     3.905e-19   3.582e-19   -18.408   -18.446    -0.037     (0)  
-   H[14C]O2[18O]-   3.689e-20   3.375e-20   -19.433   -19.472    -0.039     (0)  
-   H[14C]O[18O]O-   3.689e-20   3.375e-20   -19.433   -19.472    -0.039     (0)  
    H[14C][18O]O2-   3.689e-20   3.375e-20   -19.433   -19.472    -0.039     (0)  
+   H[14C]O[18O]O-   3.689e-20   3.375e-20   -19.433   -19.472    -0.039     (0)  
+   H[14C]O2[18O]-   3.689e-20   3.375e-20   -19.433   -19.472    -0.039     (0)  
    Ca[14C]O3       2.140e-20   2.144e-20   -19.669   -19.669     0.001     (0)  
    [14C]O[18O]     1.600e-20   1.603e-20   -19.796   -19.795     0.001     (0)  
    [14C]O3-2       1.098e-20   7.692e-21   -19.959   -20.114    -0.155     (0)  
    CaH[14C]O2[18O]+   7.790e-22   7.146e-22   -21.108   -21.146    -0.037     (0)  
-   CaH[14C]O[18O]O+   7.790e-22   7.146e-22   -21.108   -21.146    -0.037     (0)  
    CaH[14C][18O]O2+   7.790e-22   7.146e-22   -21.108   -21.146    -0.037     (0)  
+   CaH[14C]O[18O]O+   7.790e-22   7.146e-22   -21.108   -21.146    -0.037     (0)  
    Ca[14C]O2[18O]   1.281e-22   1.283e-22   -21.892   -21.892     0.001     (0)  
    H[14C]O[18O]2-   7.361e-23   6.734e-23   -22.133   -22.172    -0.039     (0)  
    H[14C][18O]2O-   7.361e-23   6.734e-23   -22.133   -22.172    -0.039     (0)  
@@ -19074,29 +19110,29 @@ O(0)          0.000e+00
 [18O](-2)     1.109e-01
    H2[18O]         1.108e-01   1.991e-03    -0.955    -2.701    -1.746     (0)  
    HCO2[18O]-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
    HC[18O]O2-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
+   HCO[18O]O-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
 [18O](0)      0.000e+00
-   O[18O]          0.000e+00   0.000e+00   -69.623   -69.622     0.001     (0)  
-   [18O]2          0.000e+00   0.000e+00   -72.624   -72.623     0.001     (0)  
+   O[18O]          0.000e+00   0.000e+00   -69.236   -69.236     0.001     (0)  
+   [18O]2          0.000e+00   0.000e+00   -72.238   -72.237     0.001     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
   [13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
-  [13C]H4(g)      -15.42    -18.28   -2.86  [13C]H4
+  [13C]H4(g)      -16.19    -19.05   -2.86  [13C]H4
   [13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
   [13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
   [14C][18O]2(g)  -21.31    -22.81   -1.50  [14C][18O]2
-  [14C]H4(g)      -27.88    -30.74   -2.86  [14C]H4
+  [14C]H4(g)      -28.65    -31.51   -2.86  [14C]H4
   [14C]O2(g)      -15.95    -17.41   -1.47  [14C]O2
   [14C]O[18O](g)  -18.33    -20.11   -1.79  [14C]O[18O]
-  [18O]2(g)       -70.33    -72.62   -2.29  [18O]2
+  [18O]2(g)       -69.95    -72.24   -2.29  [18O]2
   C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
   Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
   Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
@@ -19110,14 +19146,14 @@ O(0)          0.000e+00
   CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
   CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
   Calcite          -0.01     -8.49   -8.48  CaCO3
-  CH4(g)          -13.47    -16.33   -2.86  CH4
+  CH4(g)          -14.24    -17.10   -2.86  CH4
   CO2(g)           -1.53     -3.00   -1.47  CO2
   CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-  H2(g)            -9.43    -12.58   -3.15  H2
+  H2(g)            -9.62    -12.77   -3.15  H2
   H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
   H2O(g)           -1.51     -0.00    1.51  H2O
-  O2(g)           -64.33    -67.22   -2.89  O2
-  O[18O](g)       -67.03    -69.92   -2.89  O[18O]
+  O2(g)           -63.94    -66.84   -2.89  O2
+  O[18O](g)       -66.64    -69.54   -2.89  O[18O]
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -19141,12 +19177,6 @@ Beginning of batch-reaction calculations.
 
 Reaction step 1.
 
-WARNING: Maximum iterations exceeded, 100
-
-WARNING: Numerical method failed with this set of convergence parameters.
-
-WARNING: Trying reduced tolerance 1e-16 ...
-
 Using solution 1.	Solution after simulation 75.
 Using solid solution assemblage 1.	With [14C]
 Using reaction 1.	
@@ -19232,14 +19262,14 @@ Calcite                                     5.00e-04
 Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
 Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
 Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1   -1.7764e-12             0
+Alpha 18O HCO3-/H2O(l)                            1   -1.3323e-12             0
 Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
 Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1   -1.6207e-09             0
+Alpha 18O CO3-2/H2O(l)                            1    -1.584e-09             0
 Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
 Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
-Alpha 13C CH4(aq)/CO2(aq)                         1   -1.2101e-11             0
-Alpha 14C CH4(aq)/CO2(aq)                         1   -1.7764e-12             0
+Alpha 13C CH4(aq)/CO2(aq)                         1   -8.8818e-13             0
+Alpha 14C CH4(aq)/CO2(aq)                         1   -1.1102e-11             0
 Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
 Alpha 13C Calcite/CO2(aq)                    1.0107        10.641        10.641
 Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
@@ -19257,16 +19287,16 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.989      Charge balance
-                                       pe  =  -2.289      Adjusted to redox equilibrium
+                                       pe  =  -2.201      Adjusted to redox equilibrium
                         Activity of water  =   0.998
                  Ionic strength (mol/kgw)  =   7.138e-03
                        Mass of water (kg)  =   9.971e-01
                  Total alkalinity (eq/kg)  =   4.902e-03
                        Total CO2 (mol/kg)  =   5.840e-03
                          Temperature (°C)  =  25.00
-                  Electrical balance (eq)  =   3.317e-13
+                  Electrical balance (eq)  =   5.720e-13
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
-                               Iterations  =  52 (153 overall)
+                               Iterations  =  73
                                   Total H  = 1.110126e+02
                                   Total O  = 5.540996e+01
 
@@ -19278,25 +19308,25 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
    H3O+            1.111e-07   1.027e-07    -6.954    -6.989    -0.034      0.00
    OH-             1.063e-07   9.713e-08    -6.973    -7.013    -0.039     (0)  
    H2O             5.556e+01   9.980e-01     1.745    -0.001     0.000     18.07
-C(-4)         6.330e-17
-   CH4             6.330e-17   6.341e-17   -16.199   -16.198     0.001     (0)  
+C(-4)         1.254e-17
+   CH4             1.254e-17   1.256e-17   -16.902   -16.901     0.001     (0)  
 C(4)          5.840e-03
    HCO3-           4.703e-03   4.303e-03    -2.328    -2.366    -0.039     (0)  
    CO2             9.958e-04   9.974e-04    -3.002    -3.001     0.001     (0)  
    CaHCO3+         9.932e-05   9.111e-05    -4.003    -4.040    -0.037     (0)  
-   HCO2[18O]-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
    HCO[18O]O-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
+   HCO2[18O]-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
    HC[18O]O2-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
    CaCO3           5.460e-06   5.469e-06    -5.263    -5.262     0.001     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CO3-2           2.801e-06   1.962e-06    -5.553    -5.707    -0.155     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
+   HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HCO[18O]2-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HC[18O]2O-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
-   HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    CO2[18O]-2      1.677e-08   1.175e-08    -7.776    -7.930    -0.155     (0)  
 Ca            2.451e-03
    Ca+2            2.345e-03   1.659e-03    -2.630    -2.780    -0.150     (0)  
@@ -19304,23 +19334,23 @@ Ca            2.451e-03
    CaCO3           5.460e-06   5.469e-06    -5.263    -5.262     0.001     (0)  
    CaH[13C]O3+     1.110e-06   1.019e-06    -5.954    -5.992    -0.037     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    Ca[13C]O3       6.096e-08   6.106e-08    -7.215    -7.214     0.001     (0)  
    CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-H(0)          5.664e-13
-   H2              2.832e-13   2.837e-13   -12.548   -12.547     0.001     (0)  
+H(0)          3.779e-13
+   H2              1.889e-13   1.892e-13   -12.724   -12.723     0.001     (0)  
 O(0)          0.000e+00
-   O2              0.000e+00   0.000e+00   -67.288   -67.287     0.001     (0)  
-   O[18O]          0.000e+00   0.000e+00   -69.687   -69.686     0.001     (0)  
-[13C](-4)     7.017e-19
-   [13C]H4         7.017e-19   7.028e-19   -18.154   -18.153     0.001     (0)  
+   O2              0.000e+00   0.000e+00   -66.937   -66.936     0.001     (0)  
+   O[18O]          0.000e+00   0.000e+00   -69.336   -69.335     0.001     (0)  
+[13C](-4)     1.390e-19
+   [13C]H4         1.390e-19   1.392e-19   -18.857   -18.856     0.001     (0)  
 [13C](4)      6.520e-05
    H[13C]O3-       5.259e-05   4.811e-05    -4.279    -4.318    -0.039     (0)  
    [13C]O2         1.104e-05   1.106e-05    -4.957    -4.956     0.001     (0)  
    CaH[13C]O3+     1.110e-06   1.019e-06    -5.954    -5.992    -0.037     (0)  
-   H[13C]O2[18O]-   1.049e-07   9.599e-08    -6.979    -7.018    -0.039     (0)  
    H[13C]O[18O]O-   1.049e-07   9.599e-08    -6.979    -7.018    -0.039     (0)  
+   H[13C]O2[18O]-   1.049e-07   9.599e-08    -6.979    -7.018    -0.039     (0)  
    H[13C][18O]O2-   1.049e-07   9.599e-08    -6.979    -7.018    -0.039     (0)  
    Ca[13C]O3       6.096e-08   6.106e-08    -7.215    -7.214     0.001     (0)  
    [13C]O[18O]     4.590e-08   4.597e-08    -7.338    -7.338     0.001     (0)  
@@ -19329,56 +19359,56 @@ O(0)          0.000e+00
    CaH[13C]O[18O]O+   2.216e-09   2.032e-09    -8.655    -8.692    -0.037     (0)  
    CaH[13C][18O]O2+   2.216e-09   2.032e-09    -8.655    -8.692    -0.037     (0)  
    Ca[13C]O2[18O]   3.649e-10   3.655e-10    -9.438    -9.437     0.001     (0)  
-   H[13C]O[18O]2-   2.093e-10   1.915e-10    -9.679    -9.718    -0.039     (0)  
-   H[13C][18O]2O-   2.093e-10   1.915e-10    -9.679    -9.718    -0.039     (0)  
    H[13C][18O]O[18O]-   2.093e-10   1.915e-10    -9.679    -9.718    -0.039     (0)  
+   H[13C][18O]2O-   2.093e-10   1.915e-10    -9.679    -9.718    -0.039     (0)  
+   H[13C]O[18O]2-   2.093e-10   1.915e-10    -9.679    -9.718    -0.039     (0)  
    [13C]O2[18O]-2   1.872e-10   1.311e-10    -9.728    -9.882    -0.155     (0)  
-[14C](-4)     2.253e-31
-   [14C]H4         2.253e-31   2.257e-31   -30.647   -30.646     0.001     (0)  
+[14C](-4)     4.464e-32
+   [14C]H4         4.464e-32   4.471e-32   -31.350   -31.350     0.001     (0)  
 [14C](4)      2.109e-17
    H[14C]O3-       1.703e-17   1.558e-17   -16.769   -16.807    -0.039     (0)  
    [14C]O2         3.544e-18   3.550e-18   -17.450   -17.450     0.001     (0)  
    CaH[14C]O3+     3.597e-19   3.300e-19   -18.444   -18.482    -0.037     (0)  
-   H[14C]O2[18O]-   3.399e-20   3.109e-20   -19.469   -19.507    -0.039     (0)  
-   H[14C]O[18O]O-   3.399e-20   3.109e-20   -19.469   -19.507    -0.039     (0)  
    H[14C][18O]O2-   3.399e-20   3.109e-20   -19.469   -19.507    -0.039     (0)  
+   H[14C]O[18O]O-   3.399e-20   3.109e-20   -19.469   -19.507    -0.039     (0)  
+   H[14C]O2[18O]-   3.399e-20   3.109e-20   -19.469   -19.507    -0.039     (0)  
    Ca[14C]O3       1.972e-20   1.975e-20   -19.705   -19.704     0.001     (0)  
    [14C]O[18O]     1.474e-20   1.476e-20   -19.832   -19.831     0.001     (0)  
    [14C]O3-2       1.012e-20   7.086e-21   -19.995   -20.150    -0.155     (0)  
    CaH[14C]O2[18O]+   7.177e-22   6.583e-22   -21.144   -21.182    -0.037     (0)  
-   CaH[14C]O[18O]O+   7.177e-22   6.583e-22   -21.144   -21.182    -0.037     (0)  
    CaH[14C][18O]O2+   7.177e-22   6.583e-22   -21.144   -21.182    -0.037     (0)  
+   CaH[14C]O[18O]O+   7.177e-22   6.583e-22   -21.144   -21.182    -0.037     (0)  
    Ca[14C]O2[18O]   1.180e-22   1.182e-22   -21.928   -21.927     0.001     (0)  
-   H[14C]O[18O]2-   6.781e-23   6.204e-23   -22.169   -22.207    -0.039     (0)  
    H[14C][18O]2O-   6.781e-23   6.204e-23   -22.169   -22.207    -0.039     (0)  
    H[14C][18O]O[18O]-   6.781e-23   6.204e-23   -22.169   -22.207    -0.039     (0)  
+   H[14C]O[18O]2-   6.781e-23   6.204e-23   -22.169   -22.207    -0.039     (0)  
    [14C]O2[18O]-2   6.055e-23   4.242e-23   -22.218   -22.372    -0.155     (0)  
 [18O](-2)     1.109e-01
    H2[18O]         1.108e-01   1.991e-03    -0.955    -2.701    -1.746     (0)  
    HCO2[18O]-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
    HC[18O]O2-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
+   HCO[18O]O-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
 [18O](0)      0.000e+00
-   O[18O]          0.000e+00   0.000e+00   -69.687   -69.686     0.001     (0)  
-   [18O]2          0.000e+00   0.000e+00   -72.688   -72.687     0.001     (0)  
+   O[18O]          0.000e+00   0.000e+00   -69.336   -69.335     0.001     (0)  
+   [18O]2          0.000e+00   0.000e+00   -72.337   -72.336     0.001     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
   [13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
-  [13C]H4(g)      -15.29    -18.15   -2.86  [13C]H4
+  [13C]H4(g)      -16.00    -18.86   -2.86  [13C]H4
   [13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
   [13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
   [14C][18O]2(g)  -21.35    -22.85   -1.50  [14C][18O]2
-  [14C]H4(g)      -27.79    -30.65   -2.86  [14C]H4
+  [14C]H4(g)      -28.49    -31.35   -2.86  [14C]H4
   [14C]O2(g)      -15.98    -17.45   -1.47  [14C]O2
   [14C]O[18O](g)  -18.36    -20.15   -1.79  [14C]O[18O]
-  [18O]2(g)       -70.40    -72.69   -2.29  [18O]2
+  [18O]2(g)       -70.05    -72.34   -2.29  [18O]2
   C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
   Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
   Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
@@ -19392,14 +19422,14 @@ O(0)          0.000e+00
   CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
   CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
   Calcite          -0.01     -8.49   -8.48  CaCO3
-  CH4(g)          -13.34    -16.20   -2.86  CH4
+  CH4(g)          -14.04    -16.90   -2.86  CH4
   CO2(g)           -1.53     -3.00   -1.47  CO2
   CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-  H2(g)            -9.40    -12.55   -3.15  H2
+  H2(g)            -9.57    -12.72   -3.15  H2
   H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
   H2O(g)           -1.51     -0.00    1.51  H2O
-  O2(g)           -64.40    -67.29   -2.89  O2
-  O[18O](g)       -67.10    -69.99   -2.89  O[18O]
+  O2(g)           -64.04    -66.94   -2.89  O2
+  O[18O](g)       -66.74    -69.64   -2.89  O[18O]
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -19423,12 +19453,6 @@ Beginning of batch-reaction calculations.
 
 Reaction step 1.
 
-WARNING: Maximum iterations exceeded, 100
-
-WARNING: Numerical method failed with this set of convergence parameters.
-
-WARNING: Trying reduced tolerance 1e-16 ...
-
 Using solution 1.	Solution after simulation 76.
 Using solid solution assemblage 1.	With [14C]
 Using reaction 1.	
@@ -19514,14 +19538,14 @@ Calcite                                     5.00e-04
 Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
 Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
 Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1    -4.996e-12             0
+Alpha 18O HCO3-/H2O(l)                            1   -2.5535e-12             0
 Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
 Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1   -1.6571e-09             0
+Alpha 18O CO3-2/H2O(l)                            1   -1.8248e-09             0
 Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
 Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
-Alpha 13C CH4(aq)/CO2(aq)                         1    1.1102e-11             0
-Alpha 14C CH4(aq)/CO2(aq)                         1    3.1086e-12             0
+Alpha 13C CH4(aq)/CO2(aq)                         1    1.1102e-12             0
+Alpha 14C CH4(aq)/CO2(aq)                         1     4.885e-12             0
 Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
 Alpha 13C Calcite/CO2(aq)                    1.0107        10.641        10.641
 Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
@@ -19539,16 +19563,16 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.989      Charge balance
-                                       pe  =  -2.300      Adjusted to redox equilibrium
+                                       pe  =  -2.202      Adjusted to redox equilibrium
                         Activity of water  =   0.998
                  Ionic strength (mol/kgw)  =   7.138e-03
                        Mass of water (kg)  =   9.971e-01
                  Total alkalinity (eq/kg)  =   4.902e-03
                        Total CO2 (mol/kg)  =   5.840e-03
                          Temperature (°C)  =  25.00
-                  Electrical balance (eq)  =   3.317e-13
+                  Electrical balance (eq)  =   5.720e-13
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
-                               Iterations  = 107 (208 overall)
+                               Iterations  =  82
                                   Total H  = 1.110126e+02
                                   Total O  = 5.540996e+01
 
@@ -19560,15 +19584,15 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
    H3O+            1.111e-07   1.027e-07    -6.954    -6.989    -0.034      0.00
    OH-             1.063e-07   9.713e-08    -6.973    -7.013    -0.039     (0)  
    H2O             5.556e+01   9.980e-01     1.745    -0.001     0.000     18.07
-C(-4)         7.700e-17
-   CH4             7.700e-17   7.713e-17   -16.114   -16.113     0.001     (0)  
+C(-4)         1.269e-17
+   CH4             1.269e-17   1.271e-17   -16.897   -16.896     0.001     (0)  
 C(4)          5.840e-03
    HCO3-           4.703e-03   4.303e-03    -2.328    -2.366    -0.039     (0)  
    CO2             9.958e-04   9.974e-04    -3.002    -3.001     0.001     (0)  
    CaHCO3+         9.932e-05   9.111e-05    -4.003    -4.040    -0.037     (0)  
    HCO2[18O]-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
    HC[18O]O2-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
+   HCO[18O]O-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
    CaCO3           5.460e-06   5.469e-06    -5.263    -5.262     0.001     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CO3-2           2.801e-06   1.962e-06    -5.553    -5.707    -0.155     (0)  
@@ -19576,9 +19600,9 @@ C(4)          5.840e-03
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
+   HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HCO[18O]2-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HC[18O]2O-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
-   HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    CO2[18O]-2      1.677e-08   1.175e-08    -7.776    -7.930    -0.155     (0)  
 Ca            2.451e-03
    Ca+2            2.345e-03   1.659e-03    -2.630    -2.780    -0.150     (0)  
@@ -19586,81 +19610,81 @@ Ca            2.451e-03
    CaCO3           5.460e-06   5.469e-06    -5.263    -5.262     0.001     (0)  
    CaH[13C]O3+     1.110e-06   1.019e-06    -5.954    -5.992    -0.037     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    Ca[13C]O3       6.096e-08   6.106e-08    -7.215    -7.214     0.001     (0)  
    CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-H(0)          5.948e-13
-   H2              2.974e-13   2.979e-13   -12.527   -12.526     0.001     (0)  
+H(0)          3.790e-13
+   H2              1.895e-13   1.898e-13   -12.722   -12.722     0.001     (0)  
 O(0)          0.000e+00
-   O2              0.000e+00   0.000e+00   -67.331   -67.330     0.001     (0)  
-   O[18O]          0.000e+00   0.000e+00   -69.730   -69.729     0.001     (0)  
-[13C](-4)     8.535e-19
-   [13C]H4         8.535e-19   8.549e-19   -18.069   -18.068     0.001     (0)  
+   O2              0.000e+00   0.000e+00   -66.939   -66.938     0.001     (0)  
+   O[18O]          0.000e+00   0.000e+00   -69.338   -69.337     0.001     (0)  
+[13C](-4)     1.406e-19
+   [13C]H4         1.406e-19   1.409e-19   -18.852   -18.851     0.001     (0)  
 [13C](4)      6.520e-05
    H[13C]O3-       5.259e-05   4.811e-05    -4.279    -4.318    -0.039     (0)  
    [13C]O2         1.104e-05   1.106e-05    -4.957    -4.956     0.001     (0)  
    CaH[13C]O3+     1.110e-06   1.019e-06    -5.954    -5.992    -0.037     (0)  
    H[13C]O2[18O]-   1.049e-07   9.599e-08    -6.979    -7.018    -0.039     (0)  
-   H[13C]O[18O]O-   1.049e-07   9.599e-08    -6.979    -7.018    -0.039     (0)  
    H[13C][18O]O2-   1.049e-07   9.599e-08    -6.979    -7.018    -0.039     (0)  
+   H[13C]O[18O]O-   1.049e-07   9.599e-08    -6.979    -7.018    -0.039     (0)  
    Ca[13C]O3       6.096e-08   6.106e-08    -7.215    -7.214     0.001     (0)  
    [13C]O[18O]     4.590e-08   4.597e-08    -7.338    -7.338     0.001     (0)  
    [13C]O3-2       3.127e-08   2.191e-08    -7.505    -7.659    -0.155     (0)  
-   CaH[13C]O2[18O]+   2.216e-09   2.032e-09    -8.655    -8.692    -0.037     (0)  
    CaH[13C]O[18O]O+   2.216e-09   2.032e-09    -8.655    -8.692    -0.037     (0)  
    CaH[13C][18O]O2+   2.216e-09   2.032e-09    -8.655    -8.692    -0.037     (0)  
+   CaH[13C]O2[18O]+   2.216e-09   2.032e-09    -8.655    -8.692    -0.037     (0)  
    Ca[13C]O2[18O]   3.649e-10   3.655e-10    -9.438    -9.437     0.001     (0)  
-   H[13C]O[18O]2-   2.093e-10   1.915e-10    -9.679    -9.718    -0.039     (0)  
-   H[13C][18O]2O-   2.093e-10   1.915e-10    -9.679    -9.718    -0.039     (0)  
    H[13C][18O]O[18O]-   2.093e-10   1.915e-10    -9.679    -9.718    -0.039     (0)  
+   H[13C][18O]2O-   2.093e-10   1.915e-10    -9.679    -9.718    -0.039     (0)  
+   H[13C]O[18O]2-   2.093e-10   1.915e-10    -9.679    -9.718    -0.039     (0)  
    [13C]O2[18O]-2   1.872e-10   1.311e-10    -9.728    -9.882    -0.155     (0)  
-[14C](-4)     2.525e-31
-   [14C]H4         2.525e-31   2.529e-31   -30.598   -30.597     0.001     (0)  
+[14C](-4)     4.160e-32
+   [14C]H4         4.160e-32   4.167e-32   -31.381   -31.380     0.001     (0)  
 [14C](4)      1.943e-17
    H[14C]O3-       1.569e-17   1.436e-17   -16.804   -16.843    -0.039     (0)  
    [14C]O2         3.265e-18   3.271e-18   -17.486   -17.485     0.001     (0)  
    CaH[14C]O3+     3.314e-19   3.040e-19   -18.480   -18.517    -0.037     (0)  
-   H[14C]O2[18O]-   3.131e-20   2.864e-20   -19.504   -19.543    -0.039     (0)  
-   H[14C]O[18O]O-   3.131e-20   2.864e-20   -19.504   -19.543    -0.039     (0)  
    H[14C][18O]O2-   3.131e-20   2.864e-20   -19.504   -19.543    -0.039     (0)  
+   H[14C]O[18O]O-   3.131e-20   2.864e-20   -19.504   -19.543    -0.039     (0)  
+   H[14C]O2[18O]-   3.131e-20   2.864e-20   -19.504   -19.543    -0.039     (0)  
    Ca[14C]O3       1.817e-20   1.820e-20   -19.741   -19.740     0.001     (0)  
    [14C]O[18O]     1.358e-20   1.360e-20   -19.867   -19.866     0.001     (0)  
    [14C]O3-2       9.319e-21   6.528e-21   -20.031   -20.185    -0.155     (0)  
    CaH[14C]O2[18O]+   6.611e-22   6.065e-22   -21.180   -21.217    -0.037     (0)  
-   CaH[14C]O[18O]O+   6.611e-22   6.065e-22   -21.180   -21.217    -0.037     (0)  
    CaH[14C][18O]O2+   6.611e-22   6.065e-22   -21.180   -21.217    -0.037     (0)  
+   CaH[14C]O[18O]O+   6.611e-22   6.065e-22   -21.180   -21.217    -0.037     (0)  
    Ca[14C]O2[18O]   1.087e-22   1.089e-22   -21.964   -21.963     0.001     (0)  
+   H[14C][18O]O[18O]-   6.247e-23   5.715e-23   -22.204   -22.243    -0.039     (0)  
    H[14C]O[18O]2-   6.247e-23   5.715e-23   -22.204   -22.243    -0.039     (0)  
    H[14C][18O]2O-   6.247e-23   5.715e-23   -22.204   -22.243    -0.039     (0)  
-   H[14C][18O]O[18O]-   6.247e-23   5.715e-23   -22.204   -22.243    -0.039     (0)  
    [14C]O2[18O]-2   5.578e-23   3.907e-23   -22.254   -22.408    -0.155     (0)  
 [18O](-2)     1.109e-01
    H2[18O]         1.108e-01   1.991e-03    -0.955    -2.701    -1.746     (0)  
    HCO2[18O]-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
    HC[18O]O2-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
+   HCO[18O]O-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
 [18O](0)      0.000e+00
-   O[18O]          0.000e+00   0.000e+00   -69.730   -69.729     0.001     (0)  
-   [18O]2          0.000e+00   0.000e+00   -72.731   -72.730     0.001     (0)  
+   O[18O]          0.000e+00   0.000e+00   -69.338   -69.337     0.001     (0)  
+   [18O]2          0.000e+00   0.000e+00   -72.339   -72.338     0.001     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
   [13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
-  [13C]H4(g)      -15.21    -18.07   -2.86  [13C]H4
+  [13C]H4(g)      -15.99    -18.85   -2.86  [13C]H4
   [13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
   [13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
   [14C][18O]2(g)  -21.38    -22.89   -1.50  [14C][18O]2
-  [14C]H4(g)      -27.74    -30.60   -2.86  [14C]H4
+  [14C]H4(g)      -28.52    -31.38   -2.86  [14C]H4
   [14C]O2(g)      -16.02    -17.49   -1.47  [14C]O2
   [14C]O[18O](g)  -18.40    -20.19   -1.79  [14C]O[18O]
-  [18O]2(g)       -70.44    -72.73   -2.29  [18O]2
+  [18O]2(g)       -70.05    -72.34   -2.29  [18O]2
   C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
   Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
   Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
@@ -19674,14 +19698,14 @@ O(0)          0.000e+00
   CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
   CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
   Calcite          -0.01     -8.49   -8.48  CaCO3
-  CH4(g)          -13.25    -16.11   -2.86  CH4
+  CH4(g)          -14.04    -16.90   -2.86  CH4
   CO2(g)           -1.53     -3.00   -1.47  CO2
   CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-  H2(g)            -9.38    -12.53   -3.15  H2
+  H2(g)            -9.57    -12.72   -3.15  H2
   H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
   H2O(g)           -1.51     -0.00    1.51  H2O
-  O2(g)           -64.44    -67.33   -2.89  O2
-  O[18O](g)       -67.14    -70.03   -2.89  O[18O]
+  O2(g)           -64.05    -66.94   -2.89  O2
+  O[18O](g)       -66.75    -69.64   -2.89  O[18O]
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -19796,14 +19820,14 @@ Calcite                                     5.00e-04
 Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
 Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
 Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1   -6.1062e-12             0
+Alpha 18O HCO3-/H2O(l)                            1    -5.218e-12             0
 Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
 Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1   -1.5545e-09             0
+Alpha 18O CO3-2/H2O(l)                            1   -1.5835e-09             0
 Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
 Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
-Alpha 13C CH4(aq)/CO2(aq)                         1   -8.1046e-12             0
-Alpha 14C CH4(aq)/CO2(aq)                         1   -1.0214e-11             0
+Alpha 13C CH4(aq)/CO2(aq)                         1   -4.4409e-13             0
+Alpha 14C CH4(aq)/CO2(aq)                         1   -4.3299e-12             0
 Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
 Alpha 13C Calcite/CO2(aq)                    1.0107        10.641        10.641
 Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
@@ -19821,16 +19845,16 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.989      Charge balance
-                                       pe  =  -2.319      Adjusted to redox equilibrium
+                                       pe  =  -2.245      Adjusted to redox equilibrium
                         Activity of water  =   0.998
                  Ionic strength (mol/kgw)  =   7.138e-03
                        Mass of water (kg)  =   9.971e-01
                  Total alkalinity (eq/kg)  =   4.902e-03
                        Total CO2 (mol/kg)  =   5.840e-03
                          Temperature (°C)  =  25.00
-                  Electrical balance (eq)  =   3.317e-13
+                  Electrical balance (eq)  =   5.720e-13
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
-                               Iterations  =  60 (161 overall)
+                               Iterations  = 104 (205 overall)
                                   Total H  = 1.110126e+02
                                   Total O  = 5.540996e+01
 
@@ -19842,25 +19866,25 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
    H3O+            1.111e-07   1.027e-07    -6.954    -6.989    -0.034      0.00
    OH-             1.063e-07   9.713e-08    -6.973    -7.013    -0.039     (0)  
    H2O             5.556e+01   9.980e-01     1.745    -0.001     0.000     18.07
-C(-4)         1.091e-16
-   CH4             1.091e-16   1.093e-16   -15.962   -15.962     0.001     (0)  
+C(-4)         2.810e-17
+   CH4             2.810e-17   2.815e-17   -16.551   -16.551     0.001     (0)  
 C(4)          5.840e-03
    HCO3-           4.703e-03   4.303e-03    -2.328    -2.366    -0.039     (0)  
    CO2             9.958e-04   9.974e-04    -3.002    -3.001     0.001     (0)  
    CaHCO3+         9.932e-05   9.111e-05    -4.003    -4.040    -0.037     (0)  
-   HCO2[18O]-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
    HC[18O]O2-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
+   HCO[18O]O-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
+   HCO2[18O]-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
    CaCO3           5.460e-06   5.469e-06    -5.263    -5.262     0.001     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CO3-2           2.801e-06   1.962e-06    -5.553    -5.707    -0.155     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
+   HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HCO[18O]2-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HC[18O]2O-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
-   HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    CO2[18O]-2      1.677e-08   1.175e-08    -7.776    -7.930    -0.155     (0)  
 Ca            2.451e-03
    Ca+2            2.345e-03   1.659e-03    -2.630    -2.780    -0.150     (0)  
@@ -19868,50 +19892,50 @@ Ca            2.451e-03
    CaCO3           5.460e-06   5.469e-06    -5.263    -5.262     0.001     (0)  
    CaH[13C]O3+     1.110e-06   1.019e-06    -5.954    -5.992    -0.037     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    Ca[13C]O3       6.096e-08   6.106e-08    -7.215    -7.214     0.001     (0)  
    CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-H(0)          6.489e-13
-   H2              3.245e-13   3.250e-13   -12.489   -12.488     0.001     (0)  
+H(0)          4.623e-13
+   H2              2.312e-13   2.315e-13   -12.636   -12.635     0.001     (0)  
 O(0)          0.000e+00
-   O2              0.000e+00   0.000e+00   -67.406   -67.406     0.001     (0)  
-   O[18O]          0.000e+00   0.000e+00   -69.805   -69.805     0.001     (0)  
-[13C](-4)     1.209e-18
-   [13C]H4         1.209e-18   1.211e-18   -17.918   -17.917     0.001     (0)  
+   O2              0.000e+00   0.000e+00   -67.112   -67.111     0.001     (0)  
+   O[18O]          0.000e+00   0.000e+00   -69.511   -69.510     0.001     (0)  
+[13C](-4)     3.115e-19
+   [13C]H4         3.115e-19   3.120e-19   -18.507   -18.506     0.001     (0)  
 [13C](4)      6.520e-05
    H[13C]O3-       5.259e-05   4.811e-05    -4.279    -4.318    -0.039     (0)  
    [13C]O2         1.104e-05   1.106e-05    -4.957    -4.956     0.001     (0)  
    CaH[13C]O3+     1.110e-06   1.019e-06    -5.954    -5.992    -0.037     (0)  
-   H[13C]O2[18O]-   1.049e-07   9.599e-08    -6.979    -7.018    -0.039     (0)  
-   H[13C]O[18O]O-   1.049e-07   9.599e-08    -6.979    -7.018    -0.039     (0)  
    H[13C][18O]O2-   1.049e-07   9.599e-08    -6.979    -7.018    -0.039     (0)  
+   H[13C]O[18O]O-   1.049e-07   9.599e-08    -6.979    -7.018    -0.039     (0)  
+   H[13C]O2[18O]-   1.049e-07   9.599e-08    -6.979    -7.018    -0.039     (0)  
    Ca[13C]O3       6.096e-08   6.106e-08    -7.215    -7.214     0.001     (0)  
    [13C]O[18O]     4.590e-08   4.597e-08    -7.338    -7.337     0.001     (0)  
    [13C]O3-2       3.127e-08   2.191e-08    -7.505    -7.659    -0.155     (0)  
+   CaH[13C][18O]O2+   2.216e-09   2.032e-09    -8.655    -8.692    -0.037     (0)  
    CaH[13C]O2[18O]+   2.216e-09   2.032e-09    -8.655    -8.692    -0.037     (0)  
    CaH[13C]O[18O]O+   2.216e-09   2.032e-09    -8.655    -8.692    -0.037     (0)  
-   CaH[13C][18O]O2+   2.216e-09   2.032e-09    -8.655    -8.692    -0.037     (0)  
    Ca[13C]O2[18O]   3.649e-10   3.655e-10    -9.438    -9.437     0.001     (0)  
-   H[13C]O[18O]2-   2.093e-10   1.915e-10    -9.679    -9.718    -0.039     (0)  
-   H[13C][18O]2O-   2.093e-10   1.915e-10    -9.679    -9.718    -0.039     (0)  
    H[13C][18O]O[18O]-   2.093e-10   1.915e-10    -9.679    -9.718    -0.039     (0)  
+   H[13C][18O]2O-   2.093e-10   1.915e-10    -9.679    -9.718    -0.039     (0)  
+   H[13C]O[18O]2-   2.093e-10   1.915e-10    -9.679    -9.718    -0.039     (0)  
    [13C]O2[18O]-2   1.872e-10   1.311e-10    -9.728    -9.882    -0.155     (0)  
-[14C](-4)     3.295e-31
-   [14C]H4         3.295e-31   3.300e-31   -30.482   -30.481     0.001     (0)  
+[14C](-4)     8.490e-32
+   [14C]H4         8.490e-32   8.504e-32   -31.071   -31.070     0.001     (0)  
 [14C](4)      1.790e-17
    H[14C]O3-       1.446e-17   1.323e-17   -16.840   -16.879    -0.039     (0)  
    [14C]O2         3.008e-18   3.013e-18   -17.522   -17.521     0.001     (0)  
    CaH[14C]O3+     3.053e-19   2.800e-19   -18.515   -18.553    -0.037     (0)  
-   H[14C]O2[18O]-   2.884e-20   2.639e-20   -19.540   -19.579    -0.039     (0)  
-   H[14C]O[18O]O-   2.884e-20   2.639e-20   -19.540   -19.579    -0.039     (0)  
    H[14C][18O]O2-   2.884e-20   2.639e-20   -19.540   -19.579    -0.039     (0)  
+   H[14C]O[18O]O-   2.884e-20   2.639e-20   -19.540   -19.579    -0.039     (0)  
+   H[14C]O2[18O]-   2.884e-20   2.639e-20   -19.540   -19.579    -0.039     (0)  
    Ca[14C]O3       1.673e-20   1.676e-20   -19.776   -19.776     0.001     (0)  
    [14C]O[18O]     1.251e-20   1.253e-20   -19.903   -19.902     0.001     (0)  
    [14C]O3-2       8.585e-21   6.014e-21   -20.066   -20.221    -0.155     (0)  
    CaH[14C]O2[18O]+   6.091e-22   5.587e-22   -21.215   -21.253    -0.037     (0)  
-   CaH[14C]O[18O]O+   6.091e-22   5.587e-22   -21.215   -21.253    -0.037     (0)  
    CaH[14C][18O]O2+   6.091e-22   5.587e-22   -21.215   -21.253    -0.037     (0)  
+   CaH[14C]O[18O]O+   6.091e-22   5.587e-22   -21.215   -21.253    -0.037     (0)  
    Ca[14C]O2[18O]   1.002e-22   1.003e-22   -21.999   -21.999     0.001     (0)  
    H[14C]O[18O]2-   5.755e-23   5.265e-23   -22.240   -22.279    -0.039     (0)  
    H[14C][18O]2O-   5.755e-23   5.265e-23   -22.240   -22.279    -0.039     (0)  
@@ -19920,29 +19944,29 @@ O(0)          0.000e+00
 [18O](-2)     1.109e-01
    H2[18O]         1.108e-01   1.991e-03    -0.955    -2.701    -1.746     (0)  
    HCO2[18O]-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
    HC[18O]O2-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
+   HCO[18O]O-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
 [18O](0)      0.000e+00
-   O[18O]          0.000e+00   0.000e+00   -69.805   -69.805     0.001     (0)  
-   [18O]2          0.000e+00   0.000e+00   -72.806   -72.806     0.001     (0)  
+   O[18O]          0.000e+00   0.000e+00   -69.511   -69.510     0.001     (0)  
+   [18O]2          0.000e+00   0.000e+00   -72.512   -72.511     0.001     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
   [13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
-  [13C]H4(g)      -15.06    -17.92   -2.86  [13C]H4
+  [13C]H4(g)      -15.65    -18.51   -2.86  [13C]H4
   [13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
   [13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
   [14C][18O]2(g)  -21.42    -22.92   -1.50  [14C][18O]2
-  [14C]H4(g)      -27.62    -30.48   -2.86  [14C]H4
+  [14C]H4(g)      -28.21    -31.07   -2.86  [14C]H4
   [14C]O2(g)      -16.05    -17.52   -1.47  [14C]O2
   [14C]O[18O](g)  -18.43    -20.22   -1.79  [14C]O[18O]
-  [18O]2(g)       -70.52    -72.81   -2.29  [18O]2
+  [18O]2(g)       -70.22    -72.51   -2.29  [18O]2
   C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
   Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
   Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
@@ -19956,14 +19980,14 @@ O(0)          0.000e+00
   CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
   CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
   Calcite          -0.01     -8.49   -8.48  CaCO3
-  CH4(g)          -13.10    -15.96   -2.86  CH4
+  CH4(g)          -13.69    -16.55   -2.86  CH4
   CO2(g)           -1.53     -3.00   -1.47  CO2
   CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-  H2(g)            -9.34    -12.49   -3.15  H2
+  H2(g)            -9.49    -12.64   -3.15  H2
   H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
   H2O(g)           -1.51     -0.00    1.51  H2O
-  O2(g)           -64.51    -67.41   -2.89  O2
-  O[18O](g)       -67.21    -70.11   -2.89  O[18O]
+  O2(g)           -64.22    -67.11   -2.89  O2
+  O[18O](g)       -66.92    -69.81   -2.89  O[18O]
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -19987,12 +20011,6 @@ Beginning of batch-reaction calculations.
 
 Reaction step 1.
 
-WARNING: Maximum iterations exceeded, 100
-
-WARNING: Numerical method failed with this set of convergence parameters.
-
-WARNING: Trying reduced tolerance 1e-16 ...
-
 Using solution 1.	Solution after simulation 78.
 Using solid solution assemblage 1.	With [14C]
 Using reaction 1.	
@@ -20078,14 +20096,14 @@ Calcite                                     5.00e-04
 Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
 Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
 Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1   -5.6621e-12             0
+Alpha 18O HCO3-/H2O(l)                            1   -3.8858e-12             0
 Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
 Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1   -1.5581e-09             0
+Alpha 18O CO3-2/H2O(l)                            1   -1.6689e-09             0
 Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
 Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
-Alpha 13C CH4(aq)/CO2(aq)                         1    3.3307e-12             0
-Alpha 14C CH4(aq)/CO2(aq)                         1    7.3275e-12             0
+Alpha 13C CH4(aq)/CO2(aq)                         1   -7.7716e-12             0
+Alpha 14C CH4(aq)/CO2(aq)                         1   -7.8826e-12             0
 Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
 Alpha 13C Calcite/CO2(aq)                    1.0107        10.641        10.641
 Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
@@ -20103,16 +20121,16 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.989      Charge balance
-                                       pe  =  -2.337      Adjusted to redox equilibrium
+                                       pe  =  -2.252      Adjusted to redox equilibrium
                         Activity of water  =   0.998
                  Ionic strength (mol/kgw)  =   7.138e-03
                        Mass of water (kg)  =   9.971e-01
                  Total alkalinity (eq/kg)  =   4.902e-03
                        Total CO2 (mol/kg)  =   5.840e-03
                          Temperature (°C)  =  25.00
-                  Electrical balance (eq)  =   3.317e-13
+                  Electrical balance (eq)  =   5.720e-13
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
-                               Iterations  = 154 (255 overall)
+                               Iterations  =  84
                                   Total H  = 1.110126e+02
                                   Total O  = 5.540996e+01
 
@@ -20124,14 +20142,14 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
    H3O+            1.111e-07   1.027e-07    -6.954    -6.989    -0.034      0.00
    OH-             1.063e-07   9.713e-08    -6.973    -7.013    -0.039     (0)  
    H2O             5.556e+01   9.980e-01     1.745    -0.001     0.000     18.07
-C(-4)         1.533e-16
-   CH4             1.533e-16   1.535e-16   -15.814   -15.814     0.001     (0)  
+C(-4)         3.205e-17
+   CH4             3.205e-17   3.210e-17   -16.494   -16.494     0.001     (0)  
 C(4)          5.840e-03
    HCO3-           4.703e-03   4.303e-03    -2.328    -2.366    -0.039     (0)  
    CO2             9.958e-04   9.974e-04    -3.002    -3.001     0.001     (0)  
    CaHCO3+         9.932e-05   9.111e-05    -4.003    -4.040    -0.037     (0)  
-   HCO2[18O]-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
    HCO[18O]O-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
+   HCO2[18O]-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
    HC[18O]O2-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
    CaCO3           5.460e-06   5.469e-06    -5.263    -5.262     0.001     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
@@ -20140,9 +20158,9 @@ C(4)          5.840e-03
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
+   HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HCO[18O]2-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HC[18O]2O-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
-   HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    CO2[18O]-2      1.677e-08   1.175e-08    -7.776    -7.930    -0.155     (0)  
 Ca            2.451e-03
    Ca+2            2.345e-03   1.659e-03    -2.630    -2.780    -0.150     (0)  
@@ -20150,23 +20168,23 @@ Ca            2.451e-03
    CaCO3           5.460e-06   5.469e-06    -5.263    -5.262     0.001     (0)  
    CaH[13C]O3+     1.110e-06   1.019e-06    -5.954    -5.992    -0.037     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    Ca[13C]O3       6.096e-08   6.106e-08    -7.215    -7.214     0.001     (0)  
    CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-H(0)          7.066e-13
-   H2              3.533e-13   3.539e-13   -12.452   -12.451     0.001     (0)  
+H(0)          4.778e-13
+   H2              2.389e-13   2.393e-13   -12.622   -12.621     0.001     (0)  
 O(0)          0.000e+00
-   O2              0.000e+00   0.000e+00   -67.480   -67.479     0.001     (0)  
-   O[18O]          0.000e+00   0.000e+00   -69.879   -69.878     0.001     (0)  
-[13C](-4)     1.699e-18
-   [13C]H4         1.699e-18   1.702e-18   -17.770   -17.769     0.001     (0)  
+   O2              0.000e+00   0.000e+00   -67.140   -67.140     0.001     (0)  
+   O[18O]          0.000e+00   0.000e+00   -69.539   -69.539     0.001     (0)  
+[13C](-4)     3.552e-19
+   [13C]H4         3.552e-19   3.558e-19   -18.450   -18.449     0.001     (0)  
 [13C](4)      6.520e-05
    H[13C]O3-       5.259e-05   4.811e-05    -4.279    -4.318    -0.039     (0)  
    [13C]O2         1.104e-05   1.106e-05    -4.957    -4.956     0.001     (0)  
    CaH[13C]O3+     1.110e-06   1.019e-06    -5.954    -5.992    -0.037     (0)  
-   H[13C]O2[18O]-   1.049e-07   9.599e-08    -6.979    -7.018    -0.039     (0)  
    H[13C]O[18O]O-   1.049e-07   9.599e-08    -6.979    -7.018    -0.039     (0)  
+   H[13C]O2[18O]-   1.049e-07   9.599e-08    -6.979    -7.018    -0.039     (0)  
    H[13C][18O]O2-   1.049e-07   9.599e-08    -6.979    -7.018    -0.039     (0)  
    Ca[13C]O3       6.096e-08   6.106e-08    -7.215    -7.214     0.001     (0)  
    [13C]O[18O]     4.590e-08   4.597e-08    -7.338    -7.337     0.001     (0)  
@@ -20175,56 +20193,56 @@ O(0)          0.000e+00
    CaH[13C]O[18O]O+   2.216e-09   2.032e-09    -8.655    -8.692    -0.037     (0)  
    CaH[13C][18O]O2+   2.216e-09   2.032e-09    -8.655    -8.692    -0.037     (0)  
    Ca[13C]O2[18O]   3.649e-10   3.655e-10    -9.438    -9.437     0.001     (0)  
-   H[13C]O[18O]2-   2.093e-10   1.915e-10    -9.679    -9.718    -0.039     (0)  
-   H[13C][18O]2O-   2.093e-10   1.915e-10    -9.679    -9.718    -0.039     (0)  
    H[13C][18O]O[18O]-   2.093e-10   1.915e-10    -9.679    -9.718    -0.039     (0)  
+   H[13C][18O]2O-   2.093e-10   1.915e-10    -9.679    -9.718    -0.039     (0)  
+   H[13C]O[18O]2-   2.093e-10   1.915e-10    -9.679    -9.718    -0.039     (0)  
    [13C]O2[18O]-2   1.872e-10   1.311e-10    -9.728    -9.882    -0.155     (0)  
-[14C](-4)     4.266e-31
-   [14C]H4         4.266e-31   4.273e-31   -30.370   -30.369     0.001     (0)  
+[14C](-4)     8.917e-32
+   [14C]H4         8.917e-32   8.932e-32   -31.050   -31.049     0.001     (0)  
 [14C](4)      1.649e-17
    H[14C]O3-       1.332e-17   1.218e-17   -16.876   -16.914    -0.039     (0)  
    [14C]O2         2.771e-18   2.776e-18   -17.557   -17.557     0.001     (0)  
    CaH[14C]O3+     2.812e-19   2.580e-19   -18.551   -18.588    -0.037     (0)  
-   H[14C]O2[18O]-   2.657e-20   2.431e-20   -19.576   -19.614    -0.039     (0)  
-   H[14C]O[18O]O-   2.657e-20   2.431e-20   -19.576   -19.614    -0.039     (0)  
    H[14C][18O]O2-   2.657e-20   2.431e-20   -19.576   -19.614    -0.039     (0)  
+   H[14C]O[18O]O-   2.657e-20   2.431e-20   -19.576   -19.614    -0.039     (0)  
+   H[14C]O2[18O]-   2.657e-20   2.431e-20   -19.576   -19.614    -0.039     (0)  
    Ca[14C]O3       1.542e-20   1.544e-20   -19.812   -19.811     0.001     (0)  
    [14C]O[18O]     1.152e-20   1.154e-20   -19.938   -19.938     0.001     (0)  
    [14C]O3-2       7.908e-21   5.540e-21   -20.102   -20.256    -0.155     (0)  
    CaH[14C]O2[18O]+   5.611e-22   5.147e-22   -21.251   -21.288    -0.037     (0)  
-   CaH[14C]O[18O]O+   5.611e-22   5.147e-22   -21.251   -21.288    -0.037     (0)  
    CaH[14C][18O]O2+   5.611e-22   5.147e-22   -21.251   -21.288    -0.037     (0)  
+   CaH[14C]O[18O]O+   5.611e-22   5.147e-22   -21.251   -21.288    -0.037     (0)  
    Ca[14C]O2[18O]   9.228e-23   9.243e-23   -22.035   -22.034     0.001     (0)  
-   H[14C]O[18O]2-   5.301e-23   4.850e-23   -22.276   -22.314    -0.039     (0)  
    H[14C][18O]2O-   5.301e-23   4.850e-23   -22.276   -22.314    -0.039     (0)  
    H[14C][18O]O[18O]-   5.301e-23   4.850e-23   -22.276   -22.314    -0.039     (0)  
+   H[14C]O[18O]2-   5.301e-23   4.850e-23   -22.276   -22.314    -0.039     (0)  
    [14C]O2[18O]-2   4.734e-23   3.316e-23   -22.325   -22.479    -0.155     (0)  
 [18O](-2)     1.109e-01
    H2[18O]         1.108e-01   1.991e-03    -0.955    -2.701    -1.746     (0)  
    HCO2[18O]-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
    HC[18O]O2-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
+   HCO[18O]O-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
 [18O](0)      0.000e+00
-   O[18O]          0.000e+00   0.000e+00   -69.879   -69.878     0.001     (0)  
-   [18O]2          0.000e+00   0.000e+00   -72.880   -72.879     0.001     (0)  
+   O[18O]          0.000e+00   0.000e+00   -69.539   -69.539     0.001     (0)  
+   [18O]2          0.000e+00   0.000e+00   -72.540   -72.540     0.001     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
   [13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
-  [13C]H4(g)      -14.91    -17.77   -2.86  [13C]H4
+  [13C]H4(g)      -15.59    -18.45   -2.86  [13C]H4
   [13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
   [13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
   [14C][18O]2(g)  -21.45    -22.96   -1.50  [14C][18O]2
-  [14C]H4(g)      -27.51    -30.37   -2.86  [14C]H4
+  [14C]H4(g)      -28.19    -31.05   -2.86  [14C]H4
   [14C]O2(g)      -16.09    -17.56   -1.47  [14C]O2
   [14C]O[18O](g)  -18.47    -20.26   -1.79  [14C]O[18O]
-  [18O]2(g)       -70.59    -72.88   -2.29  [18O]2
+  [18O]2(g)       -70.25    -72.54   -2.29  [18O]2
   C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
   Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
   Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
@@ -20238,14 +20256,14 @@ O(0)          0.000e+00
   CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
   CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
   Calcite          -0.01     -8.49   -8.48  CaCO3
-  CH4(g)          -12.95    -15.81   -2.86  CH4
+  CH4(g)          -13.63    -16.49   -2.86  CH4
   CO2(g)           -1.53     -3.00   -1.47  CO2
   CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-  H2(g)            -9.30    -12.45   -3.15  H2
+  H2(g)            -9.47    -12.62   -3.15  H2
   H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
   H2O(g)           -1.51     -0.00    1.51  H2O
-  O2(g)           -64.59    -67.48   -2.89  O2
-  O[18O](g)       -67.29    -70.18   -2.89  O[18O]
+  O2(g)           -64.25    -67.14   -2.89  O2
+  O[18O](g)       -66.95    -69.84   -2.89  O[18O]
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -20360,14 +20378,14 @@ Calcite                                     5.00e-04
 Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
 Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
 Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1   -2.9976e-12             0
+Alpha 18O HCO3-/H2O(l)                            1   -5.4401e-12             0
 Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
 Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1   -1.7081e-09             0
+Alpha 18O CO3-2/H2O(l)                            1   -1.6559e-09             0
 Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
 Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
-Alpha 13C CH4(aq)/CO2(aq)                         1   -1.1546e-11             0
-Alpha 14C CH4(aq)/CO2(aq)                         1   -9.2149e-12             0
+Alpha 13C CH4(aq)/CO2(aq)                         1    2.2204e-12             0
+Alpha 14C CH4(aq)/CO2(aq)                         1   -3.8858e-12             0
 Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
 Alpha 13C Calcite/CO2(aq)                    1.0107        10.641        10.641
 Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
@@ -20385,16 +20403,16 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.989      Charge balance
-                                       pe  =  -2.340      Adjusted to redox equilibrium
+                                       pe  =  -2.236      Adjusted to redox equilibrium
                         Activity of water  =   0.998
                  Ionic strength (mol/kgw)  =   7.138e-03
                        Mass of water (kg)  =   9.971e-01
                  Total alkalinity (eq/kg)  =   4.902e-03
                        Total CO2 (mol/kg)  =   5.840e-03
                          Temperature (°C)  =  25.00
-                  Electrical balance (eq)  =   3.317e-13
+                  Electrical balance (eq)  =   5.774e-13
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
-                               Iterations  =  54 (155 overall)
+                               Iterations  =  52 (153 overall)
                                   Total H  = 1.110126e+02
                                   Total O  = 5.540996e+01
 
@@ -20406,25 +20424,25 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
    H3O+            1.111e-07   1.027e-07    -6.954    -6.989    -0.034      0.00
    OH-             1.063e-07   9.713e-08    -6.973    -7.013    -0.039     (0)  
    H2O             5.556e+01   9.980e-01     1.745    -0.001     0.000     18.07
-C(-4)         1.629e-16
-   CH4             1.629e-16   1.631e-16   -15.788   -15.787     0.001     (0)  
+C(-4)         2.384e-17
+   CH4             2.384e-17   2.388e-17   -16.623   -16.622     0.001     (0)  
 C(4)          5.840e-03
    HCO3-           4.703e-03   4.303e-03    -2.328    -2.366    -0.039     (0)  
    CO2             9.958e-04   9.974e-04    -3.002    -3.001     0.001     (0)  
    CaHCO3+         9.932e-05   9.111e-05    -4.003    -4.040    -0.037     (0)  
    HCO2[18O]-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
    HC[18O]O2-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
+   HCO[18O]O-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
    CaCO3           5.460e-06   5.469e-06    -5.263    -5.262     0.001     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CO3-2           2.801e-06   1.962e-06    -5.553    -5.707    -0.155     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
+   HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HCO[18O]2-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HC[18O]2O-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
-   HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    CO2[18O]-2      1.677e-08   1.175e-08    -7.776    -7.930    -0.155     (0)  
 Ca            2.451e-03
    Ca+2            2.345e-03   1.659e-03    -2.630    -2.780    -0.150     (0)  
@@ -20432,81 +20450,81 @@ Ca            2.451e-03
    CaCO3           5.460e-06   5.469e-06    -5.263    -5.262     0.001     (0)  
    CaH[13C]O3+     1.110e-06   1.019e-06    -5.954    -5.992    -0.037     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    Ca[13C]O3       6.096e-08   6.106e-08    -7.215    -7.214     0.001     (0)  
    CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-H(0)          7.173e-13
-   H2              3.587e-13   3.593e-13   -12.445   -12.445     0.001     (0)  
+H(0)          4.437e-13
+   H2              2.219e-13   2.222e-13   -12.654   -12.653     0.001     (0)  
 O(0)          0.000e+00
-   O2              0.000e+00   0.000e+00   -67.493   -67.493     0.001     (0)  
-   O[18O]          0.000e+00   0.000e+00   -69.892   -69.892     0.001     (0)  
-[13C](-4)     1.805e-18
-   [13C]H4         1.805e-18   1.808e-18   -17.743   -17.743     0.001     (0)  
+   O2              0.000e+00   0.000e+00   -67.076   -67.075     0.001     (0)  
+   O[18O]          0.000e+00   0.000e+00   -69.475   -69.474     0.001     (0)  
+[13C](-4)     2.643e-19
+   [13C]H4         2.643e-19   2.647e-19   -18.578   -18.577     0.001     (0)  
 [13C](4)      6.520e-05
    H[13C]O3-       5.259e-05   4.811e-05    -4.279    -4.318    -0.039     (0)  
    [13C]O2         1.104e-05   1.106e-05    -4.957    -4.956     0.001     (0)  
    CaH[13C]O3+     1.110e-06   1.019e-06    -5.954    -5.992    -0.037     (0)  
    H[13C]O2[18O]-   1.049e-07   9.599e-08    -6.979    -7.018    -0.039     (0)  
-   H[13C]O[18O]O-   1.049e-07   9.599e-08    -6.979    -7.018    -0.039     (0)  
    H[13C][18O]O2-   1.049e-07   9.599e-08    -6.979    -7.018    -0.039     (0)  
+   H[13C]O[18O]O-   1.049e-07   9.599e-08    -6.979    -7.018    -0.039     (0)  
    Ca[13C]O3       6.096e-08   6.106e-08    -7.215    -7.214     0.001     (0)  
    [13C]O[18O]     4.590e-08   4.597e-08    -7.338    -7.337     0.001     (0)  
    [13C]O3-2       3.127e-08   2.191e-08    -7.505    -7.659    -0.155     (0)  
-   CaH[13C]O2[18O]+   2.216e-09   2.032e-09    -8.655    -8.692    -0.037     (0)  
    CaH[13C]O[18O]O+   2.216e-09   2.032e-09    -8.655    -8.692    -0.037     (0)  
    CaH[13C][18O]O2+   2.216e-09   2.032e-09    -8.655    -8.692    -0.037     (0)  
+   CaH[13C]O2[18O]+   2.216e-09   2.032e-09    -8.655    -8.692    -0.037     (0)  
    Ca[13C]O2[18O]   3.649e-10   3.655e-10    -9.438    -9.437     0.001     (0)  
-   H[13C]O[18O]2-   2.093e-10   1.915e-10    -9.679    -9.718    -0.039     (0)  
-   H[13C][18O]2O-   2.093e-10   1.915e-10    -9.679    -9.718    -0.039     (0)  
    H[13C][18O]O[18O]-   2.093e-10   1.915e-10    -9.679    -9.718    -0.039     (0)  
+   H[13C][18O]2O-   2.093e-10   1.915e-10    -9.679    -9.718    -0.039     (0)  
+   H[13C]O[18O]2-   2.093e-10   1.915e-10    -9.679    -9.718    -0.039     (0)  
    [13C]O2[18O]-2   1.872e-10   1.311e-10    -9.728    -9.882    -0.155     (0)  
-[14C](-4)     4.175e-31
-   [14C]H4         4.175e-31   4.182e-31   -30.379   -30.379     0.001     (0)  
+[14C](-4)     6.112e-32
+   [14C]H4         6.112e-32   6.122e-32   -31.214   -31.213     0.001     (0)  
 [14C](4)      1.519e-17
    H[14C]O3-       1.227e-17   1.122e-17   -16.911   -16.950    -0.039     (0)  
    [14C]O2         2.553e-18   2.557e-18   -17.593   -17.592     0.001     (0)  
    CaH[14C]O3+     2.591e-19   2.376e-19   -18.587   -18.624    -0.037     (0)  
-   H[14C]O2[18O]-   2.448e-20   2.239e-20   -19.611   -19.650    -0.039     (0)  
-   H[14C]O[18O]O-   2.448e-20   2.239e-20   -19.611   -19.650    -0.039     (0)  
    H[14C][18O]O2-   2.448e-20   2.239e-20   -19.611   -19.650    -0.039     (0)  
+   H[14C]O[18O]O-   2.448e-20   2.239e-20   -19.611   -19.650    -0.039     (0)  
+   H[14C]O2[18O]-   2.448e-20   2.239e-20   -19.611   -19.650    -0.039     (0)  
    Ca[14C]O3       1.420e-20   1.423e-20   -19.848   -19.847     0.001     (0)  
    [14C]O[18O]     1.062e-20   1.063e-20   -19.974   -19.973     0.001     (0)  
    [14C]O3-2       7.285e-21   5.104e-21   -20.138   -20.292    -0.155     (0)  
    CaH[14C]O2[18O]+   5.169e-22   4.742e-22   -21.287   -21.324    -0.037     (0)  
-   CaH[14C]O[18O]O+   5.169e-22   4.742e-22   -21.287   -21.324    -0.037     (0)  
    CaH[14C][18O]O2+   5.169e-22   4.742e-22   -21.287   -21.324    -0.037     (0)  
+   CaH[14C]O[18O]O+   5.169e-22   4.742e-22   -21.287   -21.324    -0.037     (0)  
    Ca[14C]O2[18O]   8.501e-23   8.515e-23   -22.071   -22.070     0.001     (0)  
+   H[14C][18O]O[18O]-   4.884e-23   4.468e-23   -22.311   -22.350    -0.039     (0)  
    H[14C]O[18O]2-   4.884e-23   4.468e-23   -22.311   -22.350    -0.039     (0)  
    H[14C][18O]2O-   4.884e-23   4.468e-23   -22.311   -22.350    -0.039     (0)  
-   H[14C][18O]O[18O]-   4.884e-23   4.468e-23   -22.311   -22.350    -0.039     (0)  
    [14C]O2[18O]-2   4.361e-23   3.055e-23   -22.360   -22.515    -0.155     (0)  
 [18O](-2)     1.109e-01
    H2[18O]         1.108e-01   1.991e-03    -0.955    -2.701    -1.746     (0)  
    HCO2[18O]-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
    HC[18O]O2-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
+   HCO[18O]O-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
 [18O](0)      0.000e+00
-   O[18O]          0.000e+00   0.000e+00   -69.892   -69.892     0.001     (0)  
-   [18O]2          0.000e+00   0.000e+00   -72.893   -72.893     0.001     (0)  
+   O[18O]          0.000e+00   0.000e+00   -69.475   -69.474     0.001     (0)  
+   [18O]2          0.000e+00   0.000e+00   -72.476   -72.475     0.001     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
   [13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
-  [13C]H4(g)      -14.88    -17.74   -2.86  [13C]H4
+  [13C]H4(g)      -15.72    -18.58   -2.86  [13C]H4
   [13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
   [13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
   [14C][18O]2(g)  -21.49    -22.99   -1.50  [14C][18O]2
-  [14C]H4(g)      -27.52    -30.38   -2.86  [14C]H4
+  [14C]H4(g)      -28.35    -31.21   -2.86  [14C]H4
   [14C]O2(g)      -16.12    -17.59   -1.47  [14C]O2
   [14C]O[18O](g)  -18.51    -20.29   -1.79  [14C]O[18O]
-  [18O]2(g)       -70.60    -72.89   -2.29  [18O]2
+  [18O]2(g)       -70.19    -72.48   -2.29  [18O]2
   C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
   Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
   Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
@@ -20520,14 +20538,14 @@ O(0)          0.000e+00
   CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
   CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
   Calcite          -0.01     -8.49   -8.48  CaCO3
-  CH4(g)          -12.93    -15.79   -2.86  CH4
+  CH4(g)          -13.76    -16.62   -2.86  CH4
   CO2(g)           -1.53     -3.00   -1.47  CO2
   CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-  H2(g)            -9.29    -12.44   -3.15  H2
+  H2(g)            -9.50    -12.65   -3.15  H2
   H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
   H2O(g)           -1.51     -0.00    1.51  H2O
-  O2(g)           -64.60    -67.49   -2.89  O2
-  O[18O](g)       -67.30    -70.19   -2.89  O[18O]
+  O2(g)           -64.18    -67.08   -2.89  O2
+  O[18O](g)       -66.88    -69.78   -2.89  O[18O]
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -20551,12 +20569,6 @@ Beginning of batch-reaction calculations.
 
 Reaction step 1.
 
-WARNING: Maximum iterations exceeded, 100
-
-WARNING: Numerical method failed with this set of convergence parameters.
-
-WARNING: Trying reduced tolerance 1e-16 ...
-
 Using solution 1.	Solution after simulation 80.
 Using solid solution assemblage 1.	With [14C]
 Using reaction 1.	
@@ -20642,14 +20654,14 @@ Calcite                                     5.00e-04
 Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
 Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
 Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1   -3.4417e-12             0
+Alpha 18O HCO3-/H2O(l)                            1    -4.774e-12             0
 Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
 Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1   -1.6467e-09             0
+Alpha 18O CO3-2/H2O(l)                            1   -1.7558e-09             0
 Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
 Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
-Alpha 13C CH4(aq)/CO2(aq)                         1    6.4393e-12             0
-Alpha 14C CH4(aq)/CO2(aq)                         1    2.2204e-13             0
+Alpha 13C CH4(aq)/CO2(aq)                         1   -1.7208e-11             0
+Alpha 14C CH4(aq)/CO2(aq)                         1   -2.1427e-11             0
 Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
 Alpha 13C Calcite/CO2(aq)                    1.0107        10.641        10.641
 Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
@@ -20667,16 +20679,16 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.989      Charge balance
-                                       pe  =  -2.340      Adjusted to redox equilibrium
+                                       pe  =  -2.219      Adjusted to redox equilibrium
                         Activity of water  =   0.998
                  Ionic strength (mol/kgw)  =   7.138e-03
                        Mass of water (kg)  =   9.971e-01
                  Total alkalinity (eq/kg)  =   4.902e-03
                        Total CO2 (mol/kg)  =   5.840e-03
                          Temperature (°C)  =  25.00
-                  Electrical balance (eq)  =   3.317e-13
+                  Electrical balance (eq)  =   5.774e-13
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
-                               Iterations  =  78 (179 overall)
+                               Iterations  =  64
                                   Total H  = 1.110126e+02
                                   Total O  = 5.540996e+01
 
@@ -20688,15 +20700,15 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
    H3O+            1.111e-07   1.027e-07    -6.954    -6.989    -0.034      0.00
    OH-             1.063e-07   9.713e-08    -6.973    -7.013    -0.039     (0)  
    H2O             5.556e+01   9.980e-01     1.745    -0.001     0.000     18.07
-C(-4)         1.621e-16
-   CH4             1.621e-16   1.624e-16   -15.790   -15.789     0.001     (0)  
+C(-4)         1.737e-17
+   CH4             1.737e-17   1.740e-17   -16.760   -16.759     0.001     (0)  
 C(4)          5.840e-03
    HCO3-           4.703e-03   4.303e-03    -2.328    -2.366    -0.039     (0)  
    CO2             9.958e-04   9.974e-04    -3.002    -3.001     0.001     (0)  
    CaHCO3+         9.932e-05   9.111e-05    -4.003    -4.040    -0.037     (0)  
-   HCO2[18O]-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
    HC[18O]O2-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
+   HCO[18O]O-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
+   HCO2[18O]-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
    CaCO3           5.460e-06   5.469e-06    -5.263    -5.262     0.001     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CO3-2           2.801e-06   1.962e-06    -5.553    -5.707    -0.155     (0)  
@@ -20704,9 +20716,9 @@ C(4)          5.840e-03
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
+   HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HCO[18O]2-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HC[18O]2O-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
-   HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    CO2[18O]-2      1.677e-08   1.175e-08    -7.776    -7.930    -0.155     (0)  
 Ca            2.451e-03
    Ca+2            2.345e-03   1.659e-03    -2.630    -2.780    -0.150     (0)  
@@ -20714,50 +20726,50 @@ Ca            2.451e-03
    CaCO3           5.460e-06   5.469e-06    -5.263    -5.262     0.001     (0)  
    CaH[13C]O3+     1.110e-06   1.019e-06    -5.954    -5.992    -0.037     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    Ca[13C]O3       6.096e-08   6.106e-08    -7.215    -7.214     0.001     (0)  
    CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-H(0)          7.165e-13
-   H2              3.583e-13   3.588e-13   -12.446   -12.445     0.001     (0)  
+H(0)          4.100e-13
+   H2              2.050e-13   2.053e-13   -12.688   -12.688     0.001     (0)  
 O(0)          0.000e+00
-   O2              0.000e+00   0.000e+00   -67.492   -67.492     0.001     (0)  
-   O[18O]          0.000e+00   0.000e+00   -69.891   -69.891     0.001     (0)  
-[13C](-4)     1.797e-18
-   [13C]H4         1.797e-18   1.800e-18   -17.745   -17.745     0.001     (0)  
+   O2              0.000e+00   0.000e+00   -67.007   -67.007     0.001     (0)  
+   O[18O]          0.000e+00   0.000e+00   -69.406   -69.406     0.001     (0)  
+[13C](-4)     1.926e-19
+   [13C]H4         1.926e-19   1.929e-19   -18.715   -18.715     0.001     (0)  
 [13C](4)      6.520e-05
    H[13C]O3-       5.259e-05   4.811e-05    -4.279    -4.318    -0.039     (0)  
    [13C]O2         1.104e-05   1.106e-05    -4.957    -4.956     0.001     (0)  
    CaH[13C]O3+     1.110e-06   1.019e-06    -5.954    -5.992    -0.037     (0)  
-   H[13C]O2[18O]-   1.049e-07   9.599e-08    -6.979    -7.018    -0.039     (0)  
-   H[13C]O[18O]O-   1.049e-07   9.599e-08    -6.979    -7.018    -0.039     (0)  
    H[13C][18O]O2-   1.049e-07   9.599e-08    -6.979    -7.018    -0.039     (0)  
+   H[13C]O[18O]O-   1.049e-07   9.599e-08    -6.979    -7.018    -0.039     (0)  
+   H[13C]O2[18O]-   1.049e-07   9.599e-08    -6.979    -7.018    -0.039     (0)  
    Ca[13C]O3       6.096e-08   6.106e-08    -7.215    -7.214     0.001     (0)  
    [13C]O[18O]     4.590e-08   4.597e-08    -7.338    -7.337     0.001     (0)  
    [13C]O3-2       3.127e-08   2.191e-08    -7.505    -7.659    -0.155     (0)  
+   CaH[13C][18O]O2+   2.216e-09   2.032e-09    -8.655    -8.692    -0.037     (0)  
    CaH[13C]O2[18O]+   2.216e-09   2.032e-09    -8.655    -8.692    -0.037     (0)  
    CaH[13C]O[18O]O+   2.216e-09   2.032e-09    -8.655    -8.692    -0.037     (0)  
-   CaH[13C][18O]O2+   2.216e-09   2.032e-09    -8.655    -8.692    -0.037     (0)  
    Ca[13C]O2[18O]   3.649e-10   3.655e-10    -9.438    -9.437     0.001     (0)  
-   H[13C]O[18O]2-   2.093e-10   1.915e-10    -9.679    -9.718    -0.039     (0)  
-   H[13C][18O]2O-   2.093e-10   1.915e-10    -9.679    -9.718    -0.039     (0)  
    H[13C][18O]O[18O]-   2.093e-10   1.915e-10    -9.679    -9.718    -0.039     (0)  
+   H[13C][18O]2O-   2.093e-10   1.915e-10    -9.679    -9.718    -0.039     (0)  
+   H[13C]O[18O]2-   2.093e-10   1.915e-10    -9.679    -9.718    -0.039     (0)  
    [13C]O2[18O]-2   1.872e-10   1.311e-10    -9.728    -9.882    -0.155     (0)  
-[14C](-4)     3.829e-31
-   [14C]H4         3.829e-31   3.835e-31   -30.417   -30.416     0.001     (0)  
+[14C](-4)     4.103e-32
+   [14C]H4         4.103e-32   4.110e-32   -31.387   -31.386     0.001     (0)  
 [14C](4)      1.399e-17
    H[14C]O3-       1.130e-17   1.034e-17   -16.947   -16.985    -0.039     (0)  
    [14C]O2         2.352e-18   2.356e-18   -17.629   -17.628     0.001     (0)  
    CaH[14C]O3+     2.387e-19   2.189e-19   -18.622   -18.660    -0.037     (0)  
-   H[14C]O2[18O]-   2.255e-20   2.063e-20   -19.647   -19.686    -0.039     (0)  
-   H[14C]O[18O]O-   2.255e-20   2.063e-20   -19.647   -19.686    -0.039     (0)  
    H[14C][18O]O2-   2.255e-20   2.063e-20   -19.647   -19.686    -0.039     (0)  
+   H[14C]O[18O]O-   2.255e-20   2.063e-20   -19.647   -19.686    -0.039     (0)  
+   H[14C]O2[18O]-   2.255e-20   2.063e-20   -19.647   -19.686    -0.039     (0)  
    Ca[14C]O3       1.308e-20   1.310e-20   -19.883   -19.883     0.001     (0)  
    [14C]O[18O]     9.779e-21   9.795e-21   -20.010   -20.009     0.001     (0)  
    [14C]O3-2       6.711e-21   4.702e-21   -20.173   -20.328    -0.155     (0)  
    CaH[14C]O2[18O]+   4.762e-22   4.368e-22   -21.322   -21.360    -0.037     (0)  
-   CaH[14C]O[18O]O+   4.762e-22   4.368e-22   -21.322   -21.360    -0.037     (0)  
    CaH[14C][18O]O2+   4.762e-22   4.368e-22   -21.322   -21.360    -0.037     (0)  
+   CaH[14C]O[18O]O+   4.762e-22   4.368e-22   -21.322   -21.360    -0.037     (0)  
    Ca[14C]O2[18O]   7.831e-23   7.844e-23   -22.106   -22.105     0.001     (0)  
    H[14C]O[18O]2-   4.499e-23   4.116e-23   -22.347   -22.386    -0.039     (0)  
    H[14C][18O]2O-   4.499e-23   4.116e-23   -22.347   -22.386    -0.039     (0)  
@@ -20766,29 +20778,29 @@ O(0)          0.000e+00
 [18O](-2)     1.109e-01
    H2[18O]         1.108e-01   1.991e-03    -0.955    -2.701    -1.746     (0)  
    HCO2[18O]-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
    HC[18O]O2-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
+   HCO[18O]O-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
 [18O](0)      0.000e+00
-   O[18O]          0.000e+00   0.000e+00   -69.891   -69.891     0.001     (0)  
-   [18O]2          0.000e+00   0.000e+00   -72.892   -72.892     0.001     (0)  
+   O[18O]          0.000e+00   0.000e+00   -69.406   -69.406     0.001     (0)  
+   [18O]2          0.000e+00   0.000e+00   -72.407   -72.407     0.001     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
   [13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
-  [13C]H4(g)      -14.88    -17.74   -2.86  [13C]H4
+  [13C]H4(g)      -15.85    -18.71   -2.86  [13C]H4
   [13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
   [13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
   [14C][18O]2(g)  -21.52    -23.03   -1.50  [14C][18O]2
-  [14C]H4(g)      -27.56    -30.42   -2.86  [14C]H4
+  [14C]H4(g)      -28.53    -31.39   -2.86  [14C]H4
   [14C]O2(g)      -16.16    -17.63   -1.47  [14C]O2
   [14C]O[18O](g)  -18.54    -20.33   -1.79  [14C]O[18O]
-  [18O]2(g)       -70.60    -72.89   -2.29  [18O]2
+  [18O]2(g)       -70.12    -72.41   -2.29  [18O]2
   C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
   Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
   Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
@@ -20802,14 +20814,14 @@ O(0)          0.000e+00
   CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
   CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
   Calcite          -0.01     -8.49   -8.48  CaCO3
-  CH4(g)          -12.93    -15.79   -2.86  CH4
+  CH4(g)          -13.90    -16.76   -2.86  CH4
   CO2(g)           -1.53     -3.00   -1.47  CO2
   CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-  H2(g)            -9.30    -12.45   -3.15  H2
+  H2(g)            -9.54    -12.69   -3.15  H2
   H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
   H2O(g)           -1.51     -0.00    1.51  H2O
-  O2(g)           -64.60    -67.49   -2.89  O2
-  O[18O](g)       -67.30    -70.19   -2.89  O[18O]
+  O2(g)           -64.11    -67.01   -2.89  O2
+  O[18O](g)       -66.81    -69.71   -2.89  O[18O]
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -20904,7 +20916,7 @@ Calcite                                     5.00e-04
      R(14C) CO2(aq)      	 2.17557e-15	        0.18502  pmc       
      R(18O) CO2(aq)      	 2.07917e-03	         36.887  permil    
      R(18O) HCO3-        	 1.99520e-03	        -4.9873  permil    
-     R(13C) HCO3-        	 1.11808e-02	       0.050964  permil    
+     R(13C) HCO3-        	 1.11808e-02	       0.050965  permil    
      R(14C) HCO3-        	 2.21359e-15	        0.18825  pmc       
      R(18O) CO3-2        	 1.99520e-03	        -4.9873  permil    
      R(13C) CO3-2        	 1.11647e-02	        -1.3842  permil    
@@ -20924,14 +20936,14 @@ Calcite                                     5.00e-04
 Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
 Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
 Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1   -6.6613e-13             0
+Alpha 18O HCO3-/H2O(l)                            1   -2.9976e-12             0
 Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
 Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1   -1.7571e-09             0
+Alpha 18O CO3-2/H2O(l)                            1    -1.658e-09             0
 Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
 Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
-Alpha 13C CH4(aq)/CO2(aq)                         1     1.199e-11             0
-Alpha 14C CH4(aq)/CO2(aq)                         1    1.8208e-11             0
+Alpha 13C CH4(aq)/CO2(aq)                         1    2.2204e-13             0
+Alpha 14C CH4(aq)/CO2(aq)                         1    1.2212e-11             0
 Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
 Alpha 13C Calcite/CO2(aq)                    1.0107        10.641        10.641
 Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
@@ -20949,16 +20961,16 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.989      Charge balance
-                                       pe  =  -2.333      Adjusted to redox equilibrium
+                                       pe  =  -2.194      Adjusted to redox equilibrium
                         Activity of water  =   0.998
                  Ionic strength (mol/kgw)  =   7.138e-03
                        Mass of water (kg)  =   9.971e-01
                  Total alkalinity (eq/kg)  =   4.902e-03
                        Total CO2 (mol/kg)  =   5.840e-03
                          Temperature (°C)  =  25.00
-                  Electrical balance (eq)  =   3.317e-13
+                  Electrical balance (eq)  =   5.774e-13
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
-                               Iterations  = 118 (219 overall)
+                               Iterations  =  81 (182 overall)
                                   Total H  = 1.110126e+02
                                   Total O  = 5.540996e+01
 
@@ -20970,25 +20982,25 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
    H3O+            1.111e-07   1.027e-07    -6.954    -6.989    -0.034      0.00
    OH-             1.063e-07   9.713e-08    -6.973    -7.013    -0.039     (0)  
    H2O             5.556e+01   9.980e-01     1.745    -0.001     0.000     18.07
-C(-4)         1.426e-16
-   CH4             1.426e-16   1.429e-16   -15.846   -15.845     0.001     (0)  
+C(-4)         1.098e-17
+   CH4             1.098e-17   1.100e-17   -16.959   -16.959     0.001     (0)  
 C(4)          5.840e-03
    HCO3-           4.703e-03   4.303e-03    -2.328    -2.366    -0.039     (0)  
    CO2             9.958e-04   9.974e-04    -3.002    -3.001     0.001     (0)  
    CaHCO3+         9.932e-05   9.111e-05    -4.003    -4.040    -0.037     (0)  
-   HCO2[18O]-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
    HCO[18O]O-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
+   HCO2[18O]-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
    HC[18O]O2-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
    CaCO3           5.460e-06   5.469e-06    -5.263    -5.262     0.001     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CO3-2           2.801e-06   1.962e-06    -5.553    -5.707    -0.155     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
+   HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HCO[18O]2-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HC[18O]2O-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
-   HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    CO2[18O]-2      1.677e-08   1.175e-08    -7.776    -7.930    -0.155     (0)  
 Ca            2.451e-03
    Ca+2            2.345e-03   1.659e-03    -2.630    -2.780    -0.150     (0)  
@@ -20996,23 +21008,23 @@ Ca            2.451e-03
    CaCO3           5.460e-06   5.469e-06    -5.263    -5.262     0.001     (0)  
    CaH[13C]O3+     1.110e-06   1.019e-06    -5.954    -5.992    -0.037     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    Ca[13C]O3       6.096e-08   6.106e-08    -7.215    -7.214     0.001     (0)  
    CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-H(0)          6.939e-13
-   H2              3.470e-13   3.475e-13   -12.460   -12.459     0.001     (0)  
+H(0)          3.655e-13
+   H2              1.828e-13   1.831e-13   -12.738   -12.737     0.001     (0)  
 O(0)          0.000e+00
-   O2              0.000e+00   0.000e+00   -67.464   -67.464     0.001     (0)  
-   O[18O]          0.000e+00   0.000e+00   -69.863   -69.863     0.001     (0)  
-[13C](-4)     1.581e-18
-   [13C]H4         1.581e-18   1.584e-18   -17.801   -17.800     0.001     (0)  
+   O2              0.000e+00   0.000e+00   -66.908   -66.907     0.001     (0)  
+   O[18O]          0.000e+00   0.000e+00   -69.307   -69.306     0.001     (0)  
+[13C](-4)     1.217e-19
+   [13C]H4         1.217e-19   1.219e-19   -18.915   -18.914     0.001     (0)  
 [13C](4)      6.520e-05
    H[13C]O3-       5.259e-05   4.811e-05    -4.279    -4.318    -0.039     (0)  
    [13C]O2         1.104e-05   1.106e-05    -4.957    -4.956     0.001     (0)  
    CaH[13C]O3+     1.110e-06   1.019e-06    -5.954    -5.992    -0.037     (0)  
-   H[13C]O2[18O]-   1.049e-07   9.599e-08    -6.979    -7.018    -0.039     (0)  
    H[13C]O[18O]O-   1.049e-07   9.599e-08    -6.979    -7.018    -0.039     (0)  
+   H[13C]O2[18O]-   1.049e-07   9.599e-08    -6.979    -7.018    -0.039     (0)  
    H[13C][18O]O2-   1.049e-07   9.599e-08    -6.979    -7.018    -0.039     (0)  
    Ca[13C]O3       6.096e-08   6.106e-08    -7.215    -7.214     0.001     (0)  
    [13C]O[18O]     4.590e-08   4.597e-08    -7.338    -7.337     0.001     (0)  
@@ -21021,56 +21033,56 @@ O(0)          0.000e+00
    CaH[13C]O[18O]O+   2.216e-09   2.032e-09    -8.655    -8.692    -0.037     (0)  
    CaH[13C][18O]O2+   2.216e-09   2.032e-09    -8.655    -8.692    -0.037     (0)  
    Ca[13C]O2[18O]   3.649e-10   3.655e-10    -9.438    -9.437     0.001     (0)  
-   H[13C]O[18O]2-   2.093e-10   1.915e-10    -9.679    -9.718    -0.039     (0)  
-   H[13C][18O]2O-   2.093e-10   1.915e-10    -9.679    -9.718    -0.039     (0)  
    H[13C][18O]O[18O]-   2.093e-10   1.915e-10    -9.679    -9.718    -0.039     (0)  
+   H[13C][18O]2O-   2.093e-10   1.915e-10    -9.679    -9.718    -0.039     (0)  
+   H[13C]O[18O]2-   2.093e-10   1.915e-10    -9.679    -9.718    -0.039     (0)  
    [13C]O2[18O]-2   1.872e-10   1.311e-10    -9.728    -9.882    -0.155     (0)  
-[14C](-4)     3.103e-31
-   [14C]H4         3.103e-31   3.108e-31   -30.508   -30.507     0.001     (0)  
+[14C](-4)     2.389e-32
+   [14C]H4         2.389e-32   2.393e-32   -31.622   -31.621     0.001     (0)  
 [14C](4)      1.289e-17
    H[14C]O3-       1.041e-17   9.525e-18   -16.982   -17.021    -0.039     (0)  
    [14C]O2         2.166e-18   2.170e-18   -17.664   -17.664     0.001     (0)  
    CaH[14C]O3+     2.199e-19   2.017e-19   -18.658   -18.695    -0.037     (0)  
-   H[14C]O2[18O]-   2.077e-20   1.900e-20   -19.683   -19.721    -0.039     (0)  
-   H[14C]O[18O]O-   2.077e-20   1.900e-20   -19.683   -19.721    -0.039     (0)  
    H[14C][18O]O2-   2.077e-20   1.900e-20   -19.683   -19.721    -0.039     (0)  
+   H[14C]O[18O]O-   2.077e-20   1.900e-20   -19.683   -19.721    -0.039     (0)  
+   H[14C]O2[18O]-   2.077e-20   1.900e-20   -19.683   -19.721    -0.039     (0)  
    Ca[14C]O3       1.205e-20   1.207e-20   -19.919   -19.918     0.001     (0)  
    [14C]O[18O]     9.009e-21   9.023e-21   -20.045   -20.045     0.001     (0)  
    [14C]O3-2       6.183e-21   4.331e-21   -20.209   -20.363    -0.155     (0)  
    CaH[14C]O2[18O]+   4.387e-22   4.024e-22   -21.358   -21.395    -0.037     (0)  
-   CaH[14C]O[18O]O+   4.387e-22   4.024e-22   -21.358   -21.395    -0.037     (0)  
    CaH[14C][18O]O2+   4.387e-22   4.024e-22   -21.358   -21.395    -0.037     (0)  
+   CaH[14C]O[18O]O+   4.387e-22   4.024e-22   -21.358   -21.395    -0.037     (0)  
    Ca[14C]O2[18O]   7.214e-23   7.226e-23   -22.142   -22.141     0.001     (0)  
-   H[14C]O[18O]2-   4.145e-23   3.792e-23   -22.383   -22.421    -0.039     (0)  
    H[14C][18O]2O-   4.145e-23   3.792e-23   -22.383   -22.421    -0.039     (0)  
    H[14C][18O]O[18O]-   4.145e-23   3.792e-23   -22.383   -22.421    -0.039     (0)  
+   H[14C]O[18O]2-   4.145e-23   3.792e-23   -22.383   -22.421    -0.039     (0)  
    [14C]O2[18O]-2   3.701e-23   2.593e-23   -22.432   -22.586    -0.155     (0)  
 [18O](-2)     1.109e-01
    H2[18O]         1.108e-01   1.991e-03    -0.955    -2.701    -1.746     (0)  
    HCO2[18O]-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
    HC[18O]O2-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
+   HCO[18O]O-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
 [18O](0)      0.000e+00
-   O[18O]          0.000e+00   0.000e+00   -69.863   -69.863     0.001     (0)  
-   [18O]2          0.000e+00   0.000e+00   -72.865   -72.864     0.001     (0)  
+   O[18O]          0.000e+00   0.000e+00   -69.307   -69.306     0.001     (0)  
+   [18O]2          0.000e+00   0.000e+00   -72.308   -72.307     0.001     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
   [13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
-  [13C]H4(g)      -14.94    -17.80   -2.86  [13C]H4
+  [13C]H4(g)      -16.05    -18.91   -2.86  [13C]H4
   [13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
   [13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
   [14C][18O]2(g)  -21.56    -23.06   -1.50  [14C][18O]2
-  [14C]H4(g)      -27.65    -30.51   -2.86  [14C]H4
+  [14C]H4(g)      -28.76    -31.62   -2.86  [14C]H4
   [14C]O2(g)      -16.19    -17.66   -1.47  [14C]O2
   [14C]O[18O](g)  -18.58    -20.36   -1.79  [14C]O[18O]
-  [18O]2(g)       -70.57    -72.86   -2.29  [18O]2
+  [18O]2(g)       -70.02    -72.31   -2.29  [18O]2
   C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
   Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
   Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
@@ -21084,14 +21096,14 @@ O(0)          0.000e+00
   CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
   CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
   Calcite          -0.01     -8.49   -8.48  CaCO3
-  CH4(g)          -12.99    -15.85   -2.86  CH4
+  CH4(g)          -14.10    -16.96   -2.86  CH4
   CO2(g)           -1.53     -3.00   -1.47  CO2
   CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-  H2(g)            -9.31    -12.46   -3.15  H2
+  H2(g)            -9.59    -12.74   -3.15  H2
   H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
   H2O(g)           -1.51     -0.00    1.51  H2O
-  O2(g)           -64.57    -67.46   -2.89  O2
-  O[18O](g)       -67.27    -70.16   -2.89  O[18O]
+  O2(g)           -64.01    -66.91   -2.89  O2
+  O[18O](g)       -66.71    -69.61   -2.89  O[18O]
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -21186,7 +21198,7 @@ Calcite                                     5.00e-04
      R(14C) CO2(aq)      	 2.00420e-15	        0.17044  pmc       
      R(18O) CO2(aq)      	 2.07917e-03	         36.887  permil    
      R(18O) HCO3-        	 1.99520e-03	        -4.9872  permil    
-     R(13C) HCO3-        	 1.11808e-02	       0.054113  permil    
+     R(13C) HCO3-        	 1.11808e-02	       0.054114  permil    
      R(14C) HCO3-        	 2.03922e-15	        0.17342  pmc       
      R(18O) CO3-2        	 1.99520e-03	        -4.9872  permil    
      R(13C) CO3-2        	 1.11648e-02	        -1.3811  permil    
@@ -21206,14 +21218,14 @@ Calcite                                     5.00e-04
 Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
 Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
 Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1   -2.9976e-12             0
+Alpha 18O HCO3-/H2O(l)                            1    6.6613e-13             0
 Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
 Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1   -1.6768e-09             0
+Alpha 18O CO3-2/H2O(l)                            1   -1.7755e-09             0
 Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
 Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
-Alpha 13C CH4(aq)/CO2(aq)                         1    1.1324e-11             0
-Alpha 14C CH4(aq)/CO2(aq)                         1    -9.992e-13             0
+Alpha 13C CH4(aq)/CO2(aq)                         1    1.0436e-11             0
+Alpha 14C CH4(aq)/CO2(aq)                         1    2.2204e-13             0
 Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
 Alpha 13C Calcite/CO2(aq)                    1.0107        10.641        10.641
 Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
@@ -21231,16 +21243,16 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.989      Charge balance
-                                       pe  =  -2.335      Adjusted to redox equilibrium
+                                       pe  =  -2.179      Adjusted to redox equilibrium
                         Activity of water  =   0.998
                  Ionic strength (mol/kgw)  =   7.138e-03
                        Mass of water (kg)  =   9.971e-01
                  Total alkalinity (eq/kg)  =   4.902e-03
                        Total CO2 (mol/kg)  =   5.840e-03
                          Temperature (°C)  =  25.00
-                  Electrical balance (eq)  =   3.317e-13
+                  Electrical balance (eq)  =   5.774e-13
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
-                               Iterations  = 111 (212 overall)
+                               Iterations  =  63 (164 overall)
                                   Total H  = 1.110126e+02
                                   Total O  = 5.540996e+01
 
@@ -21252,15 +21264,15 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
    H3O+            1.111e-07   1.027e-07    -6.954    -6.989    -0.034      0.00
    OH-             1.063e-07   9.713e-08    -6.973    -7.013    -0.039     (0)  
    H2O             5.556e+01   9.980e-01     1.745    -0.001     0.000     18.07
-C(-4)         1.460e-16
-   CH4             1.460e-16   1.463e-16   -15.836   -15.835     0.001     (0)  
+C(-4)         8.305e-18
+   CH4             8.305e-18   8.319e-18   -17.081   -17.080     0.001     (0)  
 C(4)          5.840e-03
    HCO3-           4.703e-03   4.303e-03    -2.328    -2.366    -0.039     (0)  
    CO2             9.958e-04   9.974e-04    -3.002    -3.001     0.001     (0)  
    CaHCO3+         9.932e-05   9.111e-05    -4.003    -4.040    -0.037     (0)  
    HCO2[18O]-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
    HC[18O]O2-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
+   HCO[18O]O-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
    CaCO3           5.460e-06   5.469e-06    -5.263    -5.262     0.001     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CO3-2           2.801e-06   1.962e-06    -5.553    -5.707    -0.155     (0)  
@@ -21268,9 +21280,9 @@ C(4)          5.840e-03
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
+   HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HCO[18O]2-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HC[18O]2O-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
-   HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    CO2[18O]-2      1.677e-08   1.175e-08    -7.776    -7.930    -0.155     (0)  
 Ca            2.451e-03
    Ca+2            2.345e-03   1.659e-03    -2.630    -2.780    -0.150     (0)  
@@ -21278,81 +21290,81 @@ Ca            2.451e-03
    CaCO3           5.460e-06   5.469e-06    -5.263    -5.262     0.001     (0)  
    CaH[13C]O3+     1.110e-06   1.019e-06    -5.954    -5.992    -0.037     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    Ca[13C]O3       6.096e-08   6.107e-08    -7.215    -7.214     0.001     (0)  
    CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-H(0)          6.980e-13
-   H2              3.490e-13   3.496e-13   -12.457   -12.456     0.001     (0)  
+H(0)          3.409e-13
+   H2              1.704e-13   1.707e-13   -12.768   -12.768     0.001     (0)  
 O(0)          0.000e+00
-   O2              0.000e+00   0.000e+00   -67.470   -67.469     0.001     (0)  
-   O[18O]          0.000e+00   0.000e+00   -69.869   -69.868     0.001     (0)  
-[13C](-4)     1.619e-18
-   [13C]H4         1.619e-18   1.621e-18   -17.791   -17.790     0.001     (0)  
+   O2              0.000e+00   0.000e+00   -66.847   -66.846     0.001     (0)  
+   O[18O]          0.000e+00   0.000e+00   -69.246   -69.245     0.001     (0)  
+[13C](-4)     9.205e-20
+   [13C]H4         9.205e-20   9.221e-20   -19.036   -19.035     0.001     (0)  
 [13C](4)      6.520e-05
    H[13C]O3-       5.259e-05   4.811e-05    -4.279    -4.318    -0.039     (0)  
    [13C]O2         1.104e-05   1.106e-05    -4.957    -4.956     0.001     (0)  
    CaH[13C]O3+     1.110e-06   1.019e-06    -5.954    -5.992    -0.037     (0)  
    H[13C]O2[18O]-   1.049e-07   9.599e-08    -6.979    -7.018    -0.039     (0)  
-   H[13C]O[18O]O-   1.049e-07   9.599e-08    -6.979    -7.018    -0.039     (0)  
    H[13C][18O]O2-   1.049e-07   9.599e-08    -6.979    -7.018    -0.039     (0)  
+   H[13C]O[18O]O-   1.049e-07   9.599e-08    -6.979    -7.018    -0.039     (0)  
    Ca[13C]O3       6.096e-08   6.107e-08    -7.215    -7.214     0.001     (0)  
    [13C]O[18O]     4.590e-08   4.597e-08    -7.338    -7.337     0.001     (0)  
    [13C]O3-2       3.127e-08   2.191e-08    -7.505    -7.659    -0.155     (0)  
-   CaH[13C]O2[18O]+   2.216e-09   2.032e-09    -8.655    -8.692    -0.037     (0)  
    CaH[13C]O[18O]O+   2.216e-09   2.032e-09    -8.655    -8.692    -0.037     (0)  
    CaH[13C][18O]O2+   2.216e-09   2.032e-09    -8.655    -8.692    -0.037     (0)  
+   CaH[13C]O2[18O]+   2.216e-09   2.032e-09    -8.655    -8.692    -0.037     (0)  
    Ca[13C]O2[18O]   3.649e-10   3.655e-10    -9.438    -9.437     0.001     (0)  
-   H[13C]O[18O]2-   2.093e-10   1.915e-10    -9.679    -9.718    -0.039     (0)  
-   H[13C][18O]2O-   2.093e-10   1.915e-10    -9.679    -9.718    -0.039     (0)  
    H[13C][18O]O[18O]-   2.093e-10   1.915e-10    -9.679    -9.718    -0.039     (0)  
+   H[13C][18O]2O-   2.093e-10   1.915e-10    -9.679    -9.718    -0.039     (0)  
+   H[13C]O[18O]2-   2.093e-10   1.915e-10    -9.679    -9.718    -0.039     (0)  
    [13C]O2[18O]-2   1.872e-10   1.311e-10    -9.728    -9.882    -0.155     (0)  
-[14C](-4)     2.927e-31
-   [14C]H4         2.927e-31   2.932e-31   -30.534   -30.533     0.001     (0)  
+[14C](-4)     1.664e-32
+   [14C]H4         1.664e-32   1.667e-32   -31.779   -31.778     0.001     (0)  
 [14C](4)      1.187e-17
    H[14C]O3-       9.591e-18   8.775e-18   -17.018   -17.057    -0.039     (0)  
    [14C]O2         1.996e-18   1.999e-18   -17.700   -17.699     0.001     (0)  
    CaH[14C]O3+     2.025e-19   1.858e-19   -18.693   -18.731    -0.037     (0)  
-   H[14C]O2[18O]-   1.914e-20   1.751e-20   -19.718   -19.757    -0.039     (0)  
-   H[14C]O[18O]O-   1.914e-20   1.751e-20   -19.718   -19.757    -0.039     (0)  
    H[14C][18O]O2-   1.914e-20   1.751e-20   -19.718   -19.757    -0.039     (0)  
+   H[14C]O[18O]O-   1.914e-20   1.751e-20   -19.718   -19.757    -0.039     (0)  
+   H[14C]O2[18O]-   1.914e-20   1.751e-20   -19.718   -19.757    -0.039     (0)  
    Ca[14C]O3       1.110e-20   1.112e-20   -19.955   -19.954     0.001     (0)  
    [14C]O[18O]     8.299e-21   8.313e-21   -20.081   -20.080     0.001     (0)  
    [14C]O3-2       5.696e-21   3.990e-21   -20.244   -20.399    -0.155     (0)  
    CaH[14C]O2[18O]+   4.041e-22   3.707e-22   -21.394   -21.431    -0.037     (0)  
-   CaH[14C]O[18O]O+   4.041e-22   3.707e-22   -21.394   -21.431    -0.037     (0)  
    CaH[14C][18O]O2+   4.041e-22   3.707e-22   -21.394   -21.431    -0.037     (0)  
+   CaH[14C]O[18O]O+   4.041e-22   3.707e-22   -21.394   -21.431    -0.037     (0)  
    Ca[14C]O2[18O]   6.646e-23   6.657e-23   -22.177   -22.177     0.001     (0)  
+   H[14C][18O]O[18O]-   3.818e-23   3.493e-23   -22.418   -22.457    -0.039     (0)  
    H[14C]O[18O]2-   3.818e-23   3.493e-23   -22.418   -22.457    -0.039     (0)  
    H[14C][18O]2O-   3.818e-23   3.493e-23   -22.418   -22.457    -0.039     (0)  
-   H[14C][18O]O[18O]-   3.818e-23   3.493e-23   -22.418   -22.457    -0.039     (0)  
    [14C]O2[18O]-2   3.409e-23   2.388e-23   -22.467   -22.622    -0.155     (0)  
 [18O](-2)     1.109e-01
    H2[18O]         1.108e-01   1.991e-03    -0.955    -2.701    -1.746     (0)  
    HCO2[18O]-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
    HC[18O]O2-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
+   HCO[18O]O-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
 [18O](0)      0.000e+00
-   O[18O]          0.000e+00   0.000e+00   -69.869   -69.868     0.001     (0)  
-   [18O]2          0.000e+00   0.000e+00   -72.870   -72.869     0.001     (0)  
+   O[18O]          0.000e+00   0.000e+00   -69.246   -69.245     0.001     (0)  
+   [18O]2          0.000e+00   0.000e+00   -72.247   -72.246     0.001     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
   [13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
-  [13C]H4(g)      -14.93    -17.79   -2.86  [13C]H4
+  [13C]H4(g)      -16.18    -19.04   -2.86  [13C]H4
   [13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
   [13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
   [14C][18O]2(g)  -21.60    -23.10   -1.50  [14C][18O]2
-  [14C]H4(g)      -27.67    -30.53   -2.86  [14C]H4
+  [14C]H4(g)      -28.92    -31.78   -2.86  [14C]H4
   [14C]O2(g)      -16.23    -17.70   -1.47  [14C]O2
   [14C]O[18O](g)  -18.61    -20.40   -1.79  [14C]O[18O]
-  [18O]2(g)       -70.58    -72.87   -2.29  [18O]2
+  [18O]2(g)       -69.96    -72.25   -2.29  [18O]2
   C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
   Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
   Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
@@ -21366,14 +21378,14 @@ O(0)          0.000e+00
   CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
   CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
   Calcite          -0.01     -8.49   -8.48  CaCO3
-  CH4(g)          -12.97    -15.83   -2.86  CH4
+  CH4(g)          -14.22    -17.08   -2.86  CH4
   CO2(g)           -1.53     -3.00   -1.47  CO2
   CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-  H2(g)            -9.31    -12.46   -3.15  H2
+  H2(g)            -9.62    -12.77   -3.15  H2
   H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
   H2O(g)           -1.51     -0.00    1.51  H2O
-  O2(g)           -64.58    -67.47   -2.89  O2
-  O[18O](g)       -67.28    -70.17   -2.89  O[18O]
+  O2(g)           -63.95    -66.85   -2.89  O2
+  O[18O](g)       -66.65    -69.55   -2.89  O[18O]
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -21482,14 +21494,14 @@ Calcite                                     5.00e-04
 Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
 Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
 Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1   -6.1062e-12             0
+Alpha 18O HCO3-/H2O(l)                            1   -3.8858e-12             0
 Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
 Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1   -1.6898e-09             0
+Alpha 18O CO3-2/H2O(l)                            1   -1.7063e-09             0
 Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
 Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
-Alpha 13C CH4(aq)/CO2(aq)                         1   -1.8874e-12             0
-Alpha 14C CH4(aq)/CO2(aq)                         1    1.9984e-12             0
+Alpha 13C CH4(aq)/CO2(aq)                         1    1.3989e-11             0
+Alpha 14C CH4(aq)/CO2(aq)                         1    1.2212e-11             0
 Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
 Alpha 13C Calcite/CO2(aq)                    1.0107        10.641        10.641
 Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
@@ -21507,16 +21519,16 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.989      Charge balance
-                                       pe  =  -2.349      Adjusted to redox equilibrium
+                                       pe  =  -2.209      Adjusted to redox equilibrium
                         Activity of water  =   0.998
                  Ionic strength (mol/kgw)  =   7.138e-03
                        Mass of water (kg)  =   9.971e-01
                  Total alkalinity (eq/kg)  =   4.902e-03
                        Total CO2 (mol/kg)  =   5.840e-03
                          Temperature (°C)  =  25.00
-                  Electrical balance (eq)  =   3.317e-13
+                  Electrical balance (eq)  =   5.835e-13
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
-                               Iterations  =  59
+                               Iterations  =  50
                                   Total H  = 1.110126e+02
                                   Total O  = 5.540996e+01
 
@@ -21528,25 +21540,25 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
    H3O+            1.111e-07   1.027e-07    -6.954    -6.989    -0.034      0.00
    OH-             1.063e-07   9.713e-08    -6.973    -7.013    -0.039     (0)  
    H2O             5.556e+01   9.980e-01     1.745    -0.001     0.000     18.07
-C(-4)         1.918e-16
-   CH4             1.918e-16   1.921e-16   -15.717   -15.716     0.001     (0)  
+C(-4)         1.444e-17
+   CH4             1.444e-17   1.447e-17   -16.840   -16.840     0.001     (0)  
 C(4)          5.840e-03
    HCO3-           4.703e-03   4.303e-03    -2.328    -2.366    -0.039     (0)  
    CO2             9.958e-04   9.974e-04    -3.002    -3.001     0.001     (0)  
    CaHCO3+         9.932e-05   9.111e-05    -4.003    -4.040    -0.037     (0)  
-   HCO2[18O]-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
    HC[18O]O2-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
+   HCO[18O]O-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
+   HCO2[18O]-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
    CaCO3           5.460e-06   5.469e-06    -5.263    -5.262     0.001     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CO3-2           2.801e-06   1.962e-06    -5.553    -5.707    -0.155     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
+   HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HCO[18O]2-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HC[18O]2O-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
-   HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    CO2[18O]-2      1.677e-08   1.175e-08    -7.776    -7.930    -0.155     (0)  
 Ca            2.451e-03
    Ca+2            2.345e-03   1.659e-03    -2.630    -2.780    -0.150     (0)  
@@ -21554,50 +21566,50 @@ Ca            2.451e-03
    CaCO3           5.460e-06   5.469e-06    -5.263    -5.262     0.001     (0)  
    CaH[13C]O3+     1.110e-06   1.019e-06    -5.954    -5.992    -0.037     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    Ca[13C]O3       6.096e-08   6.107e-08    -7.215    -7.214     0.001     (0)  
    CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-H(0)          7.473e-13
-   H2              3.736e-13   3.743e-13   -12.428   -12.427     0.001     (0)  
+H(0)          3.914e-13
+   H2              1.957e-13   1.960e-13   -12.708   -12.708     0.001     (0)  
 O(0)          0.000e+00
-   O2              0.000e+00   0.000e+00   -67.529   -67.528     0.001     (0)  
-   O[18O]          0.000e+00   0.000e+00   -69.928   -69.927     0.001     (0)  
-[13C](-4)     2.126e-18
-   [13C]H4         2.126e-18   2.130e-18   -17.672   -17.672     0.001     (0)  
+   O2              0.000e+00   0.000e+00   -66.967   -66.966     0.001     (0)  
+   O[18O]          0.000e+00   0.000e+00   -69.366   -69.365     0.001     (0)  
+[13C](-4)     1.601e-19
+   [13C]H4         1.601e-19   1.603e-19   -18.796   -18.795     0.001     (0)  
 [13C](4)      6.520e-05
    H[13C]O3-       5.259e-05   4.811e-05    -4.279    -4.318    -0.039     (0)  
    [13C]O2         1.104e-05   1.106e-05    -4.957    -4.956     0.001     (0)  
    CaH[13C]O3+     1.110e-06   1.019e-06    -5.954    -5.992    -0.037     (0)  
-   H[13C]O2[18O]-   1.049e-07   9.599e-08    -6.979    -7.018    -0.039     (0)  
-   H[13C]O[18O]O-   1.049e-07   9.599e-08    -6.979    -7.018    -0.039     (0)  
    H[13C][18O]O2-   1.049e-07   9.599e-08    -6.979    -7.018    -0.039     (0)  
+   H[13C]O[18O]O-   1.049e-07   9.599e-08    -6.979    -7.018    -0.039     (0)  
+   H[13C]O2[18O]-   1.049e-07   9.599e-08    -6.979    -7.018    -0.039     (0)  
    Ca[13C]O3       6.096e-08   6.107e-08    -7.215    -7.214     0.001     (0)  
    [13C]O[18O]     4.590e-08   4.597e-08    -7.338    -7.337     0.001     (0)  
    [13C]O3-2       3.127e-08   2.191e-08    -7.505    -7.659    -0.155     (0)  
+   CaH[13C][18O]O2+   2.216e-09   2.032e-09    -8.654    -8.692    -0.037     (0)  
    CaH[13C]O2[18O]+   2.216e-09   2.032e-09    -8.654    -8.692    -0.037     (0)  
    CaH[13C]O[18O]O+   2.216e-09   2.032e-09    -8.654    -8.692    -0.037     (0)  
-   CaH[13C][18O]O2+   2.216e-09   2.032e-09    -8.654    -8.692    -0.037     (0)  
    Ca[13C]O2[18O]   3.649e-10   3.655e-10    -9.438    -9.437     0.001     (0)  
-   H[13C]O[18O]2-   2.093e-10   1.915e-10    -9.679    -9.718    -0.039     (0)  
-   H[13C][18O]2O-   2.093e-10   1.915e-10    -9.679    -9.718    -0.039     (0)  
    H[13C][18O]O[18O]-   2.093e-10   1.915e-10    -9.679    -9.718    -0.039     (0)  
+   H[13C][18O]2O-   2.093e-10   1.915e-10    -9.679    -9.718    -0.039     (0)  
+   H[13C]O[18O]2-   2.093e-10   1.915e-10    -9.679    -9.718    -0.039     (0)  
    [13C]O2[18O]-2   1.872e-10   1.311e-10    -9.728    -9.882    -0.155     (0)  
-[14C](-4)     3.542e-31
-   [14C]H4         3.542e-31   3.547e-31   -30.451   -30.450     0.001     (0)  
+[14C](-4)     2.667e-32
+   [14C]H4         2.667e-32   2.671e-32   -31.574   -31.573     0.001     (0)  
 [14C](4)      1.094e-17
    H[14C]O3-       8.836e-18   8.084e-18   -17.054   -17.092    -0.039     (0)  
    [14C]O2         1.839e-18   1.842e-18   -17.736   -17.735     0.001     (0)  
    CaH[14C]O3+     1.866e-19   1.712e-19   -18.729   -18.767    -0.037     (0)  
-   H[14C]O2[18O]-   1.763e-20   1.613e-20   -19.754   -19.792    -0.039     (0)  
-   H[14C]O[18O]O-   1.763e-20   1.613e-20   -19.754   -19.792    -0.039     (0)  
    H[14C][18O]O2-   1.763e-20   1.613e-20   -19.754   -19.792    -0.039     (0)  
+   H[14C]O[18O]O-   1.763e-20   1.613e-20   -19.754   -19.792    -0.039     (0)  
+   H[14C]O2[18O]-   1.763e-20   1.613e-20   -19.754   -19.792    -0.039     (0)  
    Ca[14C]O3       1.023e-20   1.025e-20   -19.990   -19.989     0.001     (0)  
    [14C]O[18O]     7.645e-21   7.658e-21   -20.117   -20.116     0.001     (0)  
    [14C]O3-2       5.247e-21   3.676e-21   -20.280   -20.435    -0.155     (0)  
    CaH[14C]O2[18O]+   3.723e-22   3.415e-22   -21.429   -21.467    -0.037     (0)  
-   CaH[14C]O[18O]O+   3.723e-22   3.415e-22   -21.429   -21.467    -0.037     (0)  
    CaH[14C][18O]O2+   3.723e-22   3.415e-22   -21.429   -21.467    -0.037     (0)  
+   CaH[14C]O[18O]O+   3.723e-22   3.415e-22   -21.429   -21.467    -0.037     (0)  
    Ca[14C]O2[18O]   6.122e-23   6.132e-23   -22.213   -22.212     0.001     (0)  
    H[14C]O[18O]2-   3.517e-23   3.218e-23   -22.454   -22.492    -0.039     (0)  
    H[14C][18O]2O-   3.517e-23   3.218e-23   -22.454   -22.492    -0.039     (0)  
@@ -21606,29 +21618,29 @@ O(0)          0.000e+00
 [18O](-2)     1.109e-01
    H2[18O]         1.108e-01   1.991e-03    -0.955    -2.701    -1.746     (0)  
    HCO2[18O]-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
    HC[18O]O2-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
+   HCO[18O]O-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
 [18O](0)      0.000e+00
-   O[18O]          0.000e+00   0.000e+00   -69.928   -69.927     0.001     (0)  
-   [18O]2          0.000e+00   0.000e+00   -72.929   -72.928     0.001     (0)  
+   O[18O]          0.000e+00   0.000e+00   -69.366   -69.365     0.001     (0)  
+   [18O]2          0.000e+00   0.000e+00   -72.367   -72.367     0.001     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
   [13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
-  [13C]H4(g)      -14.81    -17.67   -2.86  [13C]H4
+  [13C]H4(g)      -15.93    -18.79   -2.86  [13C]H4
   [13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
   [13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
   [14C][18O]2(g)  -21.63    -23.13   -1.50  [14C][18O]2
-  [14C]H4(g)      -27.59    -30.45   -2.86  [14C]H4
+  [14C]H4(g)      -28.71    -31.57   -2.86  [14C]H4
   [14C]O2(g)      -16.27    -17.73   -1.47  [14C]O2
   [14C]O[18O](g)  -18.65    -20.43   -1.79  [14C]O[18O]
-  [18O]2(g)       -70.64    -72.93   -2.29  [18O]2
+  [18O]2(g)       -70.08    -72.37   -2.29  [18O]2
   C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
   Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
   Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
@@ -21642,14 +21654,14 @@ O(0)          0.000e+00
   CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
   CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
   Calcite          -0.01     -8.49   -8.48  CaCO3
-  CH4(g)          -12.86    -15.72   -2.86  CH4
+  CH4(g)          -13.98    -16.84   -2.86  CH4
   CO2(g)           -1.53     -3.00   -1.47  CO2
   CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-  H2(g)            -9.28    -12.43   -3.15  H2
+  H2(g)            -9.56    -12.71   -3.15  H2
   H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
   H2O(g)           -1.51     -0.00    1.51  H2O
-  O2(g)           -64.64    -67.53   -2.89  O2
-  O[18O](g)       -67.34    -70.23   -2.89  O[18O]
+  O2(g)           -64.07    -66.97   -2.89  O2
+  O[18O](g)       -66.77    -69.67   -2.89  O[18O]
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -21673,12 +21685,6 @@ Beginning of batch-reaction calculations.
 
 Reaction step 1.
 
-WARNING: Maximum iterations exceeded, 100
-
-WARNING: Numerical method failed with this set of convergence parameters.
-
-WARNING: Trying reduced tolerance 1e-16 ...
-
 Using solution 1.	Solution after simulation 84.
 Using solid solution assemblage 1.	With [14C]
 Using reaction 1.	
@@ -21764,14 +21770,14 @@ Calcite                                     5.00e-04
 Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
 Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
 Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1   -2.2204e-13             0
+Alpha 18O HCO3-/H2O(l)                            1   -1.5543e-12             0
 Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
 Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1   -1.7969e-09             0
+Alpha 18O CO3-2/H2O(l)                            1   -1.7585e-09             0
 Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
 Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
-Alpha 13C CH4(aq)/CO2(aq)                         1   -1.2101e-11             0
-Alpha 14C CH4(aq)/CO2(aq)                         1   -5.9952e-12             0
+Alpha 13C CH4(aq)/CO2(aq)                         1     5.107e-12             0
+Alpha 14C CH4(aq)/CO2(aq)                         1     5.107e-12             0
 Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
 Alpha 13C Calcite/CO2(aq)                    1.0107        10.641        10.641
 Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
@@ -21789,16 +21795,16 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.989      Charge balance
-                                       pe  =  -2.340      Adjusted to redox equilibrium
+                                       pe  =  -2.164      Adjusted to redox equilibrium
                         Activity of water  =   0.998
                  Ionic strength (mol/kgw)  =   7.138e-03
                        Mass of water (kg)  =   9.971e-01
                  Total alkalinity (eq/kg)  =   4.902e-03
                        Total CO2 (mol/kg)  =   5.840e-03
                          Temperature (°C)  =  25.00
-                  Electrical balance (eq)  =   3.317e-13
+                  Electrical balance (eq)  =   5.835e-13
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
-                               Iterations  = 111 (212 overall)
+                               Iterations  =  48
                                   Total H  = 1.110126e+02
                                   Total O  = 5.540996e+01
 
@@ -21810,14 +21816,14 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
    H3O+            1.111e-07   1.027e-07    -6.954    -6.989    -0.034      0.00
    OH-             1.063e-07   9.713e-08    -6.973    -7.013    -0.039     (0)  
    H2O             5.556e+01   9.980e-01     1.745    -0.001     0.000     18.07
-C(-4)         1.604e-16
-   CH4             1.604e-16   1.607e-16   -15.795   -15.794     0.001     (0)  
+C(-4)         6.357e-18
+   CH4             6.357e-18   6.367e-18   -17.197   -17.196     0.001     (0)  
 C(4)          5.840e-03
    HCO3-           4.703e-03   4.303e-03    -2.328    -2.366    -0.039     (0)  
    CO2             9.958e-04   9.974e-04    -3.002    -3.001     0.001     (0)  
    CaHCO3+         9.932e-05   9.111e-05    -4.003    -4.040    -0.037     (0)  
-   HCO2[18O]-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
    HCO[18O]O-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
+   HCO2[18O]-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
    HC[18O]O2-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
    CaCO3           5.460e-06   5.469e-06    -5.263    -5.262     0.001     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
@@ -21826,9 +21832,9 @@ C(4)          5.840e-03
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
+   HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HCO[18O]2-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HC[18O]2O-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
-   HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    CO2[18O]-2      1.677e-08   1.175e-08    -7.776    -7.930    -0.155     (0)  
 Ca            2.451e-03
    Ca+2            2.345e-03   1.659e-03    -2.630    -2.780    -0.150     (0)  
@@ -21836,23 +21842,23 @@ Ca            2.451e-03
    CaCO3           5.460e-06   5.469e-06    -5.263    -5.262     0.001     (0)  
    CaH[13C]O3+     1.110e-06   1.019e-06    -5.954    -5.992    -0.037     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    Ca[13C]O3       6.097e-08   6.107e-08    -7.215    -7.214     0.001     (0)  
    CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-H(0)          7.146e-13
-   H2              3.573e-13   3.579e-13   -12.447   -12.446     0.001     (0)  
+H(0)          3.188e-13
+   H2              1.594e-13   1.597e-13   -12.797   -12.797     0.001     (0)  
 O(0)          0.000e+00
-   O2              0.000e+00   0.000e+00   -67.490   -67.489     0.001     (0)  
-   O[18O]          0.000e+00   0.000e+00   -69.889   -69.888     0.001     (0)  
-[13C](-4)     1.778e-18
-   [13C]H4         1.778e-18   1.781e-18   -17.750   -17.749     0.001     (0)  
+   O2              0.000e+00   0.000e+00   -66.789   -66.788     0.001     (0)  
+   O[18O]          0.000e+00   0.000e+00   -69.188   -69.187     0.001     (0)  
+[13C](-4)     7.046e-20
+   [13C]H4         7.046e-20   7.057e-20   -19.152   -19.151     0.001     (0)  
 [13C](4)      6.520e-05
    H[13C]O3-       5.259e-05   4.811e-05    -4.279    -4.318    -0.039     (0)  
    [13C]O2         1.104e-05   1.106e-05    -4.957    -4.956     0.001     (0)  
    CaH[13C]O3+     1.110e-06   1.019e-06    -5.954    -5.992    -0.037     (0)  
-   H[13C]O2[18O]-   1.049e-07   9.599e-08    -6.979    -7.018    -0.039     (0)  
    H[13C]O[18O]O-   1.049e-07   9.599e-08    -6.979    -7.018    -0.039     (0)  
+   H[13C]O2[18O]-   1.049e-07   9.599e-08    -6.979    -7.018    -0.039     (0)  
    H[13C][18O]O2-   1.049e-07   9.599e-08    -6.979    -7.018    -0.039     (0)  
    Ca[13C]O3       6.097e-08   6.107e-08    -7.215    -7.214     0.001     (0)  
    [13C]O[18O]     4.590e-08   4.597e-08    -7.338    -7.337     0.001     (0)  
@@ -21861,56 +21867,56 @@ O(0)          0.000e+00
    CaH[13C]O[18O]O+   2.216e-09   2.032e-09    -8.654    -8.692    -0.037     (0)  
    CaH[13C][18O]O2+   2.216e-09   2.032e-09    -8.654    -8.692    -0.037     (0)  
    Ca[13C]O2[18O]   3.649e-10   3.655e-10    -9.438    -9.437     0.001     (0)  
-   H[13C]O[18O]2-   2.093e-10   1.915e-10    -9.679    -9.718    -0.039     (0)  
-   H[13C][18O]2O-   2.093e-10   1.915e-10    -9.679    -9.718    -0.039     (0)  
    H[13C][18O]O[18O]-   2.093e-10   1.915e-10    -9.679    -9.718    -0.039     (0)  
+   H[13C][18O]2O-   2.093e-10   1.915e-10    -9.679    -9.718    -0.039     (0)  
+   H[13C]O[18O]2-   2.093e-10   1.915e-10    -9.679    -9.718    -0.039     (0)  
    [13C]O2[18O]-2   1.872e-10   1.311e-10    -9.728    -9.882    -0.155     (0)  
-[14C](-4)     2.729e-31
-   [14C]H4         2.729e-31   2.733e-31   -30.564   -30.563     0.001     (0)  
+[14C](-4)     1.081e-32
+   [14C]H4         1.081e-32   1.083e-32   -31.966   -31.965     0.001     (0)  
 [14C](4)      1.008e-17
    H[14C]O3-       8.140e-18   7.447e-18   -17.089   -17.128    -0.039     (0)  
    [14C]O2         1.694e-18   1.697e-18   -17.771   -17.770     0.001     (0)  
    CaH[14C]O3+     1.719e-19   1.577e-19   -18.765   -18.802    -0.037     (0)  
-   H[14C]O2[18O]-   1.624e-20   1.486e-20   -19.789   -19.828    -0.039     (0)  
-   H[14C]O[18O]O-   1.624e-20   1.486e-20   -19.789   -19.828    -0.039     (0)  
    H[14C][18O]O2-   1.624e-20   1.486e-20   -19.789   -19.828    -0.039     (0)  
+   H[14C]O[18O]O-   1.624e-20   1.486e-20   -19.789   -19.828    -0.039     (0)  
+   H[14C]O2[18O]-   1.624e-20   1.486e-20   -19.789   -19.828    -0.039     (0)  
    Ca[14C]O3       9.423e-21   9.438e-21   -20.026   -20.025     0.001     (0)  
    [14C]O[18O]     7.043e-21   7.055e-21   -20.152   -20.152     0.001     (0)  
    [14C]O3-2       4.834e-21   3.386e-21   -20.316   -20.470    -0.155     (0)  
    CaH[14C]O2[18O]+   3.429e-22   3.146e-22   -21.465   -21.502    -0.037     (0)  
-   CaH[14C]O[18O]O+   3.429e-22   3.146e-22   -21.465   -21.502    -0.037     (0)  
    CaH[14C][18O]O2+   3.429e-22   3.146e-22   -21.465   -21.502    -0.037     (0)  
+   CaH[14C]O[18O]O+   3.429e-22   3.146e-22   -21.465   -21.502    -0.037     (0)  
    Ca[14C]O2[18O]   5.640e-23   5.649e-23   -22.249   -22.248     0.001     (0)  
-   H[14C]O[18O]2-   3.240e-23   2.964e-23   -22.489   -22.528    -0.039     (0)  
    H[14C][18O]2O-   3.240e-23   2.964e-23   -22.489   -22.528    -0.039     (0)  
    H[14C][18O]O[18O]-   3.240e-23   2.964e-23   -22.489   -22.528    -0.039     (0)  
+   H[14C]O[18O]2-   3.240e-23   2.964e-23   -22.489   -22.528    -0.039     (0)  
    [14C]O2[18O]-2   2.893e-23   2.027e-23   -22.539   -22.693    -0.155     (0)  
 [18O](-2)     1.109e-01
    H2[18O]         1.108e-01   1.991e-03    -0.955    -2.701    -1.746     (0)  
    HCO2[18O]-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
    HC[18O]O2-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
+   HCO[18O]O-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
 [18O](0)      0.000e+00
-   O[18O]          0.000e+00   0.000e+00   -69.889   -69.888     0.001     (0)  
-   [18O]2          0.000e+00   0.000e+00   -72.890   -72.889     0.001     (0)  
+   O[18O]          0.000e+00   0.000e+00   -69.188   -69.187     0.001     (0)  
+   [18O]2          0.000e+00   0.000e+00   -72.189   -72.188     0.001     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
   [13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
-  [13C]H4(g)      -14.89    -17.75   -2.86  [13C]H4
+  [13C]H4(g)      -16.29    -19.15   -2.86  [13C]H4
   [13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
   [13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
   [14C][18O]2(g)  -21.67    -23.17   -1.50  [14C][18O]2
-  [14C]H4(g)      -27.70    -30.56   -2.86  [14C]H4
+  [14C]H4(g)      -29.11    -31.97   -2.86  [14C]H4
   [14C]O2(g)      -16.30    -17.77   -1.47  [14C]O2
   [14C]O[18O](g)  -18.68    -20.47   -1.79  [14C]O[18O]
-  [18O]2(g)       -70.60    -72.89   -2.29  [18O]2
+  [18O]2(g)       -69.90    -72.19   -2.29  [18O]2
   C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
   Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
   Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
@@ -21924,14 +21930,14 @@ O(0)          0.000e+00
   CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
   CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
   Calcite          -0.01     -8.49   -8.48  CaCO3
-  CH4(g)          -12.93    -15.79   -2.86  CH4
+  CH4(g)          -14.34    -17.20   -2.86  CH4
   CO2(g)           -1.53     -3.00   -1.47  CO2
   CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-  H2(g)            -9.30    -12.45   -3.15  H2
+  H2(g)            -9.65    -12.80   -3.15  H2
   H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
   H2O(g)           -1.51     -0.00    1.51  H2O
-  O2(g)           -64.60    -67.49   -2.89  O2
-  O[18O](g)       -67.30    -70.19   -2.89  O[18O]
+  O2(g)           -63.90    -66.79   -2.89  O2
+  O[18O](g)       -66.60    -69.49   -2.89  O[18O]
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -22020,7 +22026,7 @@ Calcite                                     5.00e-04
      R(14C) CO2(aq)      	 1.56690e-15	        0.13325  pmc       
      R(18O) CO2(aq)      	 2.07917e-03	         36.887  permil    
      R(18O) HCO3-        	 1.99520e-03	        -4.9868  permil    
-     R(13C) HCO3-        	 1.11809e-02	       0.062154  permil    
+     R(13C) HCO3-        	 1.11809e-02	       0.062153  permil    
      R(14C) HCO3-        	 1.59429e-15	        0.13558  pmc       
      R(18O) CO3-2        	 1.99520e-03	        -4.9868  permil    
      R(13C) CO3-2        	 1.11648e-02	         -1.373  permil    
@@ -22040,14 +22046,14 @@ Calcite                                     5.00e-04
 Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
 Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
 Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1   -6.3283e-12             0
+Alpha 18O HCO3-/H2O(l)                            1    -5.218e-12             0
 Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
 Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1   -1.5747e-09             0
+Alpha 18O CO3-2/H2O(l)                            1   -1.5583e-09             0
 Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
 Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
-Alpha 13C CH4(aq)/CO2(aq)                         1    8.8818e-13             0
-Alpha 14C CH4(aq)/CO2(aq)                         1    2.8866e-12             0
+Alpha 13C CH4(aq)/CO2(aq)                         1     5.107e-12             0
+Alpha 14C CH4(aq)/CO2(aq)                         1    1.3323e-11             0
 Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
 Alpha 13C Calcite/CO2(aq)                    1.0107        10.641        10.641
 Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
@@ -22065,16 +22071,16 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.989      Charge balance
-                                       pe  =  -2.339      Adjusted to redox equilibrium
+                                       pe  =  -2.173      Adjusted to redox equilibrium
                         Activity of water  =   0.998
                  Ionic strength (mol/kgw)  =   7.138e-03
                        Mass of water (kg)  =   9.971e-01
                  Total alkalinity (eq/kg)  =   4.902e-03
                        Total CO2 (mol/kg)  =   5.840e-03
                          Temperature (°C)  =  25.00
-                  Electrical balance (eq)  =   3.392e-13
+                  Electrical balance (eq)  =   5.835e-13
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
-                               Iterations  =  73
+                               Iterations  =  76
                                   Total H  = 1.110126e+02
                                   Total O  = 5.540996e+01
 
@@ -22086,25 +22092,25 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
    H3O+            1.111e-07   1.027e-07    -6.954    -6.989    -0.034      0.00
    OH-             1.063e-07   9.713e-08    -6.973    -7.013    -0.039     (0)  
    H2O             5.556e+01   9.980e-01     1.745    -0.001     0.000     18.07
-C(-4)         1.575e-16
-   CH4             1.575e-16   1.577e-16   -15.803   -15.802     0.001     (0)  
+C(-4)         7.435e-18
+   CH4             7.435e-18   7.447e-18   -17.129   -17.128     0.001     (0)  
 C(4)          5.840e-03
    HCO3-           4.703e-03   4.303e-03    -2.328    -2.366    -0.039     (0)  
    CO2             9.958e-04   9.974e-04    -3.002    -3.001     0.001     (0)  
    CaHCO3+         9.932e-05   9.111e-05    -4.003    -4.040    -0.037     (0)  
    HCO2[18O]-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
    HC[18O]O2-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
+   HCO[18O]O-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
    CaCO3           5.460e-06   5.469e-06    -5.263    -5.262     0.001     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CO3-2           2.801e-06   1.962e-06    -5.553    -5.707    -0.155     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
+   HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HCO[18O]2-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HC[18O]2O-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
-   HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    CO2[18O]-2      1.677e-08   1.175e-08    -7.776    -7.930    -0.155     (0)  
 Ca            2.451e-03
    Ca+2            2.345e-03   1.659e-03    -2.630    -2.780    -0.150     (0)  
@@ -22112,81 +22118,81 @@ Ca            2.451e-03
    CaCO3           5.460e-06   5.469e-06    -5.263    -5.262     0.001     (0)  
    CaH[13C]O3+     1.110e-06   1.019e-06    -5.954    -5.992    -0.037     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    Ca[13C]O3       6.097e-08   6.107e-08    -7.215    -7.214     0.001     (0)  
    CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-H(0)          7.113e-13
-   H2              3.557e-13   3.562e-13   -12.449   -12.448     0.001     (0)  
+H(0)          3.316e-13
+   H2              1.658e-13   1.661e-13   -12.780   -12.780     0.001     (0)  
 O(0)          0.000e+00
-   O2              0.000e+00   0.000e+00   -67.486   -67.485     0.001     (0)  
-   O[18O]          0.000e+00   0.000e+00   -69.885   -69.884     0.001     (0)  
-[13C](-4)     1.746e-18
-   [13C]H4         1.746e-18   1.748e-18   -17.758   -17.757     0.001     (0)  
+   O2              0.000e+00   0.000e+00   -66.823   -66.822     0.001     (0)  
+   O[18O]          0.000e+00   0.000e+00   -69.222   -69.221     0.001     (0)  
+[13C](-4)     8.241e-20
+   [13C]H4         8.241e-20   8.255e-20   -19.084   -19.083     0.001     (0)  
 [13C](4)      6.520e-05
    H[13C]O3-       5.259e-05   4.811e-05    -4.279    -4.318    -0.039     (0)  
    [13C]O2         1.104e-05   1.106e-05    -4.957    -4.956     0.001     (0)  
    CaH[13C]O3+     1.110e-06   1.019e-06    -5.954    -5.992    -0.037     (0)  
    H[13C]O2[18O]-   1.049e-07   9.599e-08    -6.979    -7.018    -0.039     (0)  
-   H[13C]O[18O]O-   1.049e-07   9.599e-08    -6.979    -7.018    -0.039     (0)  
    H[13C][18O]O2-   1.049e-07   9.599e-08    -6.979    -7.018    -0.039     (0)  
+   H[13C]O[18O]O-   1.049e-07   9.599e-08    -6.979    -7.018    -0.039     (0)  
    Ca[13C]O3       6.097e-08   6.107e-08    -7.215    -7.214     0.001     (0)  
    [13C]O[18O]     4.590e-08   4.597e-08    -7.338    -7.337     0.001     (0)  
    [13C]O3-2       3.127e-08   2.191e-08    -7.505    -7.659    -0.155     (0)  
-   CaH[13C]O2[18O]+   2.216e-09   2.032e-09    -8.654    -8.692    -0.037     (0)  
    CaH[13C]O[18O]O+   2.216e-09   2.032e-09    -8.654    -8.692    -0.037     (0)  
    CaH[13C][18O]O2+   2.216e-09   2.032e-09    -8.654    -8.692    -0.037     (0)  
+   CaH[13C]O2[18O]+   2.216e-09   2.032e-09    -8.654    -8.692    -0.037     (0)  
    Ca[13C]O2[18O]   3.649e-10   3.655e-10    -9.438    -9.437     0.001     (0)  
-   H[13C]O[18O]2-   2.093e-10   1.915e-10    -9.679    -9.718    -0.039     (0)  
-   H[13C][18O]2O-   2.093e-10   1.915e-10    -9.679    -9.718    -0.039     (0)  
    H[13C][18O]O[18O]-   2.093e-10   1.915e-10    -9.679    -9.718    -0.039     (0)  
+   H[13C][18O]2O-   2.093e-10   1.915e-10    -9.679    -9.718    -0.039     (0)  
+   H[13C]O[18O]2-   2.093e-10   1.915e-10    -9.679    -9.718    -0.039     (0)  
    [13C]O2[18O]-2   1.872e-10   1.311e-10    -9.728    -9.882    -0.155     (0)  
-[14C](-4)     2.467e-31
-   [14C]H4         2.467e-31   2.472e-31   -30.608   -30.607     0.001     (0)  
+[14C](-4)     1.165e-32
+   [14C]H4         1.165e-32   1.167e-32   -31.934   -31.933     0.001     (0)  
 [14C](4)      9.283e-18
    H[14C]O3-       7.499e-18   6.860e-18   -17.125   -17.164    -0.039     (0)  
    [14C]O2         1.560e-18   1.563e-18   -17.807   -17.806     0.001     (0)  
    CaH[14C]O3+     1.583e-19   1.453e-19   -18.800   -18.838    -0.037     (0)  
-   H[14C]O2[18O]-   1.496e-20   1.369e-20   -19.825   -19.864    -0.039     (0)  
-   H[14C]O[18O]O-   1.496e-20   1.369e-20   -19.825   -19.864    -0.039     (0)  
    H[14C][18O]O2-   1.496e-20   1.369e-20   -19.825   -19.864    -0.039     (0)  
+   H[14C]O[18O]O-   1.496e-20   1.369e-20   -19.825   -19.864    -0.039     (0)  
+   H[14C]O2[18O]-   1.496e-20   1.369e-20   -19.825   -19.864    -0.039     (0)  
    Ca[14C]O3       8.681e-21   8.695e-21   -20.061   -20.061     0.001     (0)  
    [14C]O[18O]     6.488e-21   6.499e-21   -20.188   -20.187     0.001     (0)  
    [14C]O3-2       4.453e-21   3.120e-21   -20.351   -20.506    -0.155     (0)  
    CaH[14C]O2[18O]+   3.159e-22   2.898e-22   -21.500   -21.538    -0.037     (0)  
-   CaH[14C]O[18O]O+   3.159e-22   2.898e-22   -21.500   -21.538    -0.037     (0)  
    CaH[14C][18O]O2+   3.159e-22   2.898e-22   -21.500   -21.538    -0.037     (0)  
+   CaH[14C]O[18O]O+   3.159e-22   2.898e-22   -21.500   -21.538    -0.037     (0)  
    Ca[14C]O2[18O]   5.196e-23   5.204e-23   -22.284   -22.284     0.001     (0)  
+   H[14C][18O]O[18O]-   2.985e-23   2.731e-23   -22.525   -22.564    -0.039     (0)  
    H[14C]O[18O]2-   2.985e-23   2.731e-23   -22.525   -22.564    -0.039     (0)  
    H[14C][18O]2O-   2.985e-23   2.731e-23   -22.525   -22.564    -0.039     (0)  
-   H[14C][18O]O[18O]-   2.985e-23   2.731e-23   -22.525   -22.564    -0.039     (0)  
    [14C]O2[18O]-2   2.665e-23   1.867e-23   -22.574   -22.729    -0.155     (0)  
 [18O](-2)     1.109e-01
    H2[18O]         1.108e-01   1.991e-03    -0.955    -2.701    -1.746     (0)  
    HCO2[18O]-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
    HC[18O]O2-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
+   HCO[18O]O-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
 [18O](0)      0.000e+00
-   O[18O]          0.000e+00   0.000e+00   -69.885   -69.884     0.001     (0)  
-   [18O]2          0.000e+00   0.000e+00   -72.886   -72.885     0.001     (0)  
+   O[18O]          0.000e+00   0.000e+00   -69.222   -69.221     0.001     (0)  
+   [18O]2          0.000e+00   0.000e+00   -72.223   -72.222     0.001     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
   [13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
-  [13C]H4(g)      -14.90    -17.76   -2.86  [13C]H4
+  [13C]H4(g)      -16.22    -19.08   -2.86  [13C]H4
   [13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
   [13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
   [14C][18O]2(g)  -21.70    -23.21   -1.50  [14C][18O]2
-  [14C]H4(g)      -27.75    -30.61   -2.86  [14C]H4
+  [14C]H4(g)      -29.07    -31.93   -2.86  [14C]H4
   [14C]O2(g)      -16.34    -17.81   -1.47  [14C]O2
   [14C]O[18O](g)  -18.72    -20.51   -1.79  [14C]O[18O]
-  [18O]2(g)       -70.59    -72.89   -2.29  [18O]2
+  [18O]2(g)       -69.93    -72.22   -2.29  [18O]2
   C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
   Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
   Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
@@ -22200,14 +22206,14 @@ O(0)          0.000e+00
   CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
   CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
   Calcite          -0.01     -8.49   -8.48  CaCO3
-  CH4(g)          -12.94    -15.80   -2.86  CH4
+  CH4(g)          -14.27    -17.13   -2.86  CH4
   CO2(g)           -1.53     -3.00   -1.47  CO2
   CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-  H2(g)            -9.30    -12.45   -3.15  H2
+  H2(g)            -9.63    -12.78   -3.15  H2
   H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
   H2O(g)           -1.51     -0.00    1.51  H2O
-  O2(g)           -64.59    -67.49   -2.89  O2
-  O[18O](g)       -67.29    -70.19   -2.89  O[18O]
+  O2(g)           -63.93    -66.82   -2.89  O2
+  O[18O](g)       -66.63    -69.52   -2.89  O[18O]
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -22231,6 +22237,12 @@ Beginning of batch-reaction calculations.
 
 Reaction step 1.
 
+WARNING: Maximum iterations exceeded, 100
+
+WARNING: Numerical method failed with this set of convergence parameters.
+
+WARNING: Trying reduced tolerance 1e-16 ...
+
 Using solution 1.	Solution after simulation 86.
 Using solid solution assemblage 1.	With [14C]
 Using reaction 1.	
@@ -22316,14 +22328,14 @@ Calcite                                     5.00e-04
 Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
 Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
 Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1   -1.5543e-12             0
+Alpha 18O HCO3-/H2O(l)                            1   -7.2164e-12             0
 Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
 Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1   -1.6341e-09             0
+Alpha 18O CO3-2/H2O(l)                            1   -1.6543e-09             0
 Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
 Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
-Alpha 13C CH4(aq)/CO2(aq)                         1   -6.1062e-12             0
-Alpha 14C CH4(aq)/CO2(aq)                         1    -1.843e-11             0
+Alpha 13C CH4(aq)/CO2(aq)                         1    1.5543e-12             0
+Alpha 14C CH4(aq)/CO2(aq)                         1    3.7748e-12             0
 Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
 Alpha 13C Calcite/CO2(aq)                    1.0107        10.641        10.641
 Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
@@ -22341,16 +22353,16 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.989      Charge balance
-                                       pe  =  -2.330      Adjusted to redox equilibrium
+                                       pe  =  -2.141      Adjusted to redox equilibrium
                         Activity of water  =   0.998
                  Ionic strength (mol/kgw)  =   7.138e-03
                        Mass of water (kg)  =   9.971e-01
                  Total alkalinity (eq/kg)  =   4.902e-03
                        Total CO2 (mol/kg)  =   5.840e-03
                          Temperature (°C)  =  25.00
-                  Electrical balance (eq)  =   3.392e-13
+                  Electrical balance (eq)  =   5.834e-13
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
-                               Iterations  =  61
+                               Iterations  = 125 (226 overall)
                                   Total H  = 1.110126e+02
                                   Total O  = 5.540996e+01
 
@@ -22362,15 +22374,15 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
    H3O+            1.111e-07   1.027e-07    -6.954    -6.989    -0.034      0.00
    OH-             1.063e-07   9.713e-08    -6.973    -7.013    -0.039     (0)  
    H2O             5.556e+01   9.980e-01     1.745    -0.001     0.000     18.07
-C(-4)         1.340e-16
-   CH4             1.340e-16   1.342e-16   -15.873   -15.872     0.001     (0)  
+C(-4)         4.115e-18
+   CH4             4.115e-18   4.122e-18   -17.386   -17.385     0.001     (0)  
 C(4)          5.840e-03
    HCO3-           4.703e-03   4.303e-03    -2.328    -2.366    -0.039     (0)  
    CO2             9.958e-04   9.974e-04    -3.002    -3.001     0.001     (0)  
    CaHCO3+         9.932e-05   9.111e-05    -4.003    -4.040    -0.037     (0)  
-   HCO2[18O]-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
    HC[18O]O2-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
+   HCO[18O]O-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
+   HCO2[18O]-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
    CaCO3           5.460e-06   5.469e-06    -5.263    -5.262     0.001     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CO3-2           2.801e-06   1.962e-06    -5.553    -5.707    -0.155     (0)  
@@ -22378,9 +22390,9 @@ C(4)          5.840e-03
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
+   HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HCO[18O]2-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HC[18O]2O-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
-   HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    CO2[18O]-2      1.677e-08   1.175e-08    -7.776    -7.930    -0.155     (0)  
 Ca            2.451e-03
    Ca+2            2.345e-03   1.659e-03    -2.630    -2.780    -0.150     (0)  
@@ -22388,50 +22400,50 @@ Ca            2.451e-03
    CaCO3           5.460e-06   5.469e-06    -5.263    -5.262     0.001     (0)  
    CaH[13C]O3+     1.110e-06   1.019e-06    -5.954    -5.992    -0.037     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    Ca[13C]O3       6.097e-08   6.107e-08    -7.215    -7.214     0.001     (0)  
    CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-H(0)          6.832e-13
-   H2              3.416e-13   3.422e-13   -12.466   -12.466     0.001     (0)  
+H(0)          2.860e-13
+   H2              1.430e-13   1.432e-13   -12.845   -12.844     0.001     (0)  
 O(0)          0.000e+00
-   O2              0.000e+00   0.000e+00   -67.451   -67.450     0.001     (0)  
-   O[18O]          0.000e+00   0.000e+00   -69.850   -69.849     0.001     (0)  
-[13C](-4)     1.485e-18
-   [13C]H4         1.485e-18   1.488e-18   -17.828   -17.827     0.001     (0)  
+   O2              0.000e+00   0.000e+00   -66.695   -66.694     0.001     (0)  
+   O[18O]          0.000e+00   0.000e+00   -69.094   -69.093     0.001     (0)  
+[13C](-4)     4.561e-20
+   [13C]H4         4.561e-20   4.569e-20   -19.341   -19.340     0.001     (0)  
 [13C](4)      6.520e-05
    H[13C]O3-       5.259e-05   4.811e-05    -4.279    -4.318    -0.039     (0)  
    [13C]O2         1.104e-05   1.106e-05    -4.957    -4.956     0.001     (0)  
    CaH[13C]O3+     1.110e-06   1.019e-06    -5.954    -5.992    -0.037     (0)  
-   H[13C]O2[18O]-   1.049e-07   9.599e-08    -6.979    -7.018    -0.039     (0)  
-   H[13C]O[18O]O-   1.049e-07   9.599e-08    -6.979    -7.018    -0.039     (0)  
    H[13C][18O]O2-   1.049e-07   9.599e-08    -6.979    -7.018    -0.039     (0)  
+   H[13C]O[18O]O-   1.049e-07   9.599e-08    -6.979    -7.018    -0.039     (0)  
+   H[13C]O2[18O]-   1.049e-07   9.599e-08    -6.979    -7.018    -0.039     (0)  
    Ca[13C]O3       6.097e-08   6.107e-08    -7.215    -7.214     0.001     (0)  
    [13C]O[18O]     4.590e-08   4.597e-08    -7.338    -7.337     0.001     (0)  
    [13C]O3-2       3.127e-08   2.191e-08    -7.505    -7.659    -0.155     (0)  
+   CaH[13C][18O]O2+   2.216e-09   2.033e-09    -8.654    -8.692    -0.037     (0)  
    CaH[13C]O2[18O]+   2.216e-09   2.033e-09    -8.654    -8.692    -0.037     (0)  
    CaH[13C]O[18O]O+   2.216e-09   2.033e-09    -8.654    -8.692    -0.037     (0)  
-   CaH[13C][18O]O2+   2.216e-09   2.033e-09    -8.654    -8.692    -0.037     (0)  
    Ca[13C]O2[18O]   3.649e-10   3.655e-10    -9.438    -9.437     0.001     (0)  
-   H[13C]O[18O]2-   2.093e-10   1.915e-10    -9.679    -9.718    -0.039     (0)  
-   H[13C][18O]2O-   2.093e-10   1.915e-10    -9.679    -9.718    -0.039     (0)  
    H[13C][18O]O[18O]-   2.093e-10   1.915e-10    -9.679    -9.718    -0.039     (0)  
+   H[13C][18O]2O-   2.093e-10   1.915e-10    -9.679    -9.718    -0.039     (0)  
+   H[13C]O[18O]2-   2.093e-10   1.915e-10    -9.679    -9.718    -0.039     (0)  
    [13C]O2[18O]-2   1.872e-10   1.311e-10    -9.728    -9.882    -0.155     (0)  
-[14C](-4)     1.934e-31
-   [14C]H4         1.934e-31   1.938e-31   -30.713   -30.713     0.001     (0)  
+[14C](-4)     5.940e-33
+   [14C]H4         5.940e-33   5.950e-33   -32.226   -32.225     0.001     (0)  
 [14C](4)      8.552e-18
    H[14C]O3-       6.908e-18   6.320e-18   -17.161   -17.199    -0.039     (0)  
    [14C]O2         1.437e-18   1.440e-18   -17.842   -17.842     0.001     (0)  
    CaH[14C]O3+     1.459e-19   1.338e-19   -18.836   -18.874    -0.037     (0)  
-   H[14C]O2[18O]-   1.378e-20   1.261e-20   -19.861   -19.899    -0.039     (0)  
-   H[14C]O[18O]O-   1.378e-20   1.261e-20   -19.861   -19.899    -0.039     (0)  
    H[14C][18O]O2-   1.378e-20   1.261e-20   -19.861   -19.899    -0.039     (0)  
+   H[14C]O[18O]O-   1.378e-20   1.261e-20   -19.861   -19.899    -0.039     (0)  
+   H[14C]O2[18O]-   1.378e-20   1.261e-20   -19.861   -19.899    -0.039     (0)  
    Ca[14C]O3       7.997e-21   8.010e-21   -20.097   -20.096     0.001     (0)  
    [14C]O[18O]     5.977e-21   5.987e-21   -20.224   -20.223     0.001     (0)  
    [14C]O3-2       4.102e-21   2.874e-21   -20.387   -20.542    -0.155     (0)  
    CaH[14C]O2[18O]+   2.910e-22   2.670e-22   -21.536   -21.574    -0.037     (0)  
-   CaH[14C]O[18O]O+   2.910e-22   2.670e-22   -21.536   -21.574    -0.037     (0)  
    CaH[14C][18O]O2+   2.910e-22   2.670e-22   -21.536   -21.574    -0.037     (0)  
+   CaH[14C]O[18O]O+   2.910e-22   2.670e-22   -21.536   -21.574    -0.037     (0)  
    Ca[14C]O2[18O]   4.787e-23   4.794e-23   -22.320   -22.319     0.001     (0)  
    H[14C]O[18O]2-   2.750e-23   2.516e-23   -22.561   -22.599    -0.039     (0)  
    H[14C][18O]2O-   2.750e-23   2.516e-23   -22.561   -22.599    -0.039     (0)  
@@ -22440,29 +22452,29 @@ O(0)          0.000e+00
 [18O](-2)     1.109e-01
    H2[18O]         1.108e-01   1.991e-03    -0.955    -2.701    -1.746     (0)  
    HCO2[18O]-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
    HC[18O]O2-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
+   HCO[18O]O-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
 [18O](0)      0.000e+00
-   O[18O]          0.000e+00   0.000e+00   -69.850   -69.849     0.001     (0)  
-   [18O]2          0.000e+00   0.000e+00   -72.851   -72.850     0.001     (0)  
+   O[18O]          0.000e+00   0.000e+00   -69.094   -69.093     0.001     (0)  
+   [18O]2          0.000e+00   0.000e+00   -72.095   -72.094     0.001     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
   [13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
-  [13C]H4(g)      -14.97    -17.83   -2.86  [13C]H4
+  [13C]H4(g)      -16.48    -19.34   -2.86  [13C]H4
   [13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
   [13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
   [14C][18O]2(g)  -21.74    -23.24   -1.50  [14C][18O]2
-  [14C]H4(g)      -27.85    -30.71   -2.86  [14C]H4
+  [14C]H4(g)      -29.37    -32.23   -2.86  [14C]H4
   [14C]O2(g)      -16.37    -17.84   -1.47  [14C]O2
   [14C]O[18O](g)  -18.75    -20.54   -1.79  [14C]O[18O]
-  [18O]2(g)       -70.56    -72.85   -2.29  [18O]2
+  [18O]2(g)       -69.80    -72.09   -2.29  [18O]2
   C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
   Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
   Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
@@ -22476,14 +22488,14 @@ O(0)          0.000e+00
   CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
   CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
   Calcite          -0.01     -8.49   -8.48  CaCO3
-  CH4(g)          -13.01    -15.87   -2.86  CH4
+  CH4(g)          -14.52    -17.38   -2.86  CH4
   CO2(g)           -1.53     -3.00   -1.47  CO2
   CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-  H2(g)            -9.32    -12.47   -3.15  H2
+  H2(g)            -9.69    -12.84   -3.15  H2
   H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
   H2O(g)           -1.51     -0.00    1.51  H2O
-  O2(g)           -64.56    -67.45   -2.89  O2
-  O[18O](g)       -67.26    -70.15   -2.89  O[18O]
+  O2(g)           -63.80    -66.69   -2.89  O2
+  O[18O](g)       -66.50    -69.39   -2.89  O[18O]
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -22592,14 +22604,14 @@ Calcite                                     5.00e-04
 Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
 Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
 Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1   -3.6637e-12             0
+Alpha 18O HCO3-/H2O(l)                            1   -2.2204e-13             0
 Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
 Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1   -1.6013e-09             0
+Alpha 18O CO3-2/H2O(l)                            1   -1.6886e-09             0
 Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
 Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
-Alpha 13C CH4(aq)/CO2(aq)                         1    1.5099e-11             0
-Alpha 14C CH4(aq)/CO2(aq)                         1    3.1086e-12             0
+Alpha 13C CH4(aq)/CO2(aq)                         1    7.1054e-12             0
+Alpha 14C CH4(aq)/CO2(aq)                         1   -2.1538e-11             0
 Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
 Alpha 13C Calcite/CO2(aq)                    1.0107        10.641        10.641
 Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
@@ -22617,16 +22629,16 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.989      Charge balance
-                                       pe  =  -2.319      Adjusted to redox equilibrium
+                                       pe  =  -2.093      Adjusted to redox equilibrium
                         Activity of water  =   0.998
                  Ionic strength (mol/kgw)  =   7.138e-03
                        Mass of water (kg)  =   9.971e-01
                  Total alkalinity (eq/kg)  =   4.902e-03
                        Total CO2 (mol/kg)  =   5.840e-03
                          Temperature (°C)  =  25.00
-                  Electrical balance (eq)  =   3.392e-13
+                  Electrical balance (eq)  =   5.834e-13
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
-                               Iterations  =  91
+                               Iterations  = 100
                                   Total H  = 1.110126e+02
                                   Total O  = 5.540996e+01
 
@@ -22638,25 +22650,25 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
    H3O+            1.111e-07   1.027e-07    -6.954    -6.989    -0.034      0.00
    OH-             1.063e-07   9.713e-08    -6.973    -7.013    -0.039     (0)  
    H2O             5.556e+01   9.980e-01     1.745    -0.001     0.000     18.07
-C(-4)         1.107e-16
-   CH4             1.107e-16   1.109e-16   -15.956   -15.955     0.001     (0)  
+C(-4)         1.714e-18
+   CH4             1.714e-18   1.717e-18   -17.766   -17.765     0.001     (0)  
 C(4)          5.840e-03
    HCO3-           4.703e-03   4.303e-03    -2.328    -2.366    -0.039     (0)  
    CO2             9.958e-04   9.974e-04    -3.002    -3.001     0.001     (0)  
    CaHCO3+         9.932e-05   9.111e-05    -4.003    -4.040    -0.037     (0)  
-   HCO2[18O]-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
    HCO[18O]O-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
+   HCO2[18O]-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
    HC[18O]O2-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
    CaCO3           5.460e-06   5.469e-06    -5.263    -5.262     0.001     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CO3-2           2.801e-06   1.962e-06    -5.553    -5.707    -0.155     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
+   HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HCO[18O]2-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HC[18O]2O-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
-   HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    CO2[18O]-2      1.677e-08   1.175e-08    -7.776    -7.930    -0.155     (0)  
 Ca            2.451e-03
    Ca+2            2.345e-03   1.659e-03    -2.630    -2.780    -0.150     (0)  
@@ -22664,23 +22676,23 @@ Ca            2.451e-03
    CaCO3           5.460e-06   5.469e-06    -5.263    -5.262     0.001     (0)  
    CaH[13C]O3+     1.111e-06   1.019e-06    -5.954    -5.992    -0.037     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    Ca[13C]O3       6.097e-08   6.107e-08    -7.215    -7.214     0.001     (0)  
    CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-H(0)          6.514e-13
-   H2              3.257e-13   3.262e-13   -12.487   -12.486     0.001     (0)  
+H(0)          2.298e-13
+   H2              1.149e-13   1.151e-13   -12.940   -12.939     0.001     (0)  
 O(0)          0.000e+00
-   O2              0.000e+00   0.000e+00   -67.409   -67.409     0.001     (0)  
-   O[18O]          0.000e+00   0.000e+00   -69.808   -69.808     0.001     (0)  
-[13C](-4)     1.227e-18
-   [13C]H4         1.227e-18   1.229e-18   -17.911   -17.910     0.001     (0)  
+   O2              0.000e+00   0.000e+00   -66.504   -66.504     0.001     (0)  
+   O[18O]          0.000e+00   0.000e+00   -68.903   -68.903     0.001     (0)  
+[13C](-4)     1.900e-20
+   [13C]H4         1.900e-20   1.903e-20   -19.721   -19.721     0.001     (0)  
 [13C](4)      6.520e-05
    H[13C]O3-       5.259e-05   4.811e-05    -4.279    -4.318    -0.039     (0)  
    [13C]O2         1.104e-05   1.106e-05    -4.957    -4.956     0.001     (0)  
    CaH[13C]O3+     1.111e-06   1.019e-06    -5.954    -5.992    -0.037     (0)  
-   H[13C]O2[18O]-   1.049e-07   9.599e-08    -6.979    -7.018    -0.039     (0)  
    H[13C]O[18O]O-   1.049e-07   9.599e-08    -6.979    -7.018    -0.039     (0)  
+   H[13C]O2[18O]-   1.049e-07   9.599e-08    -6.979    -7.018    -0.039     (0)  
    H[13C][18O]O2-   1.049e-07   9.599e-08    -6.979    -7.018    -0.039     (0)  
    Ca[13C]O3       6.097e-08   6.107e-08    -7.215    -7.214     0.001     (0)  
    [13C]O[18O]     4.590e-08   4.597e-08    -7.338    -7.337     0.001     (0)  
@@ -22689,56 +22701,56 @@ O(0)          0.000e+00
    CaH[13C]O[18O]O+   2.216e-09   2.033e-09    -8.654    -8.692    -0.037     (0)  
    CaH[13C][18O]O2+   2.216e-09   2.033e-09    -8.654    -8.692    -0.037     (0)  
    Ca[13C]O2[18O]   3.649e-10   3.655e-10    -9.438    -9.437     0.001     (0)  
-   H[13C]O[18O]2-   2.093e-10   1.915e-10    -9.679    -9.718    -0.039     (0)  
-   H[13C][18O]2O-   2.093e-10   1.915e-10    -9.679    -9.718    -0.039     (0)  
    H[13C][18O]O[18O]-   2.093e-10   1.915e-10    -9.679    -9.718    -0.039     (0)  
+   H[13C][18O]2O-   2.093e-10   1.915e-10    -9.679    -9.718    -0.039     (0)  
+   H[13C]O[18O]2-   2.093e-10   1.915e-10    -9.679    -9.718    -0.039     (0)  
    [13C]O2[18O]-2   1.872e-10   1.311e-10    -9.728    -9.882    -0.155     (0)  
-[14C](-4)     1.472e-31
-   [14C]H4         1.472e-31   1.475e-31   -30.832   -30.831     0.001     (0)  
+[14C](-4)     2.279e-33
+   [14C]H4         2.279e-33   2.283e-33   -32.642   -32.641     0.001     (0)  
 [14C](4)      7.878e-18
    H[14C]O3-       6.364e-18   5.822e-18   -17.196   -17.235    -0.039     (0)  
    [14C]O2         1.324e-18   1.326e-18   -17.878   -17.877     0.001     (0)  
    CaH[14C]O3+     1.344e-19   1.233e-19   -18.872   -18.909    -0.037     (0)  
-   H[14C]O2[18O]-   1.270e-20   1.162e-20   -19.896   -19.935    -0.039     (0)  
-   H[14C]O[18O]O-   1.270e-20   1.162e-20   -19.896   -19.935    -0.039     (0)  
    H[14C][18O]O2-   1.270e-20   1.162e-20   -19.896   -19.935    -0.039     (0)  
+   H[14C]O[18O]O-   1.270e-20   1.162e-20   -19.896   -19.935    -0.039     (0)  
+   H[14C]O2[18O]-   1.270e-20   1.162e-20   -19.896   -19.935    -0.039     (0)  
    Ca[14C]O3       7.367e-21   7.379e-21   -20.133   -20.132     0.001     (0)  
    [14C]O[18O]     5.506e-21   5.515e-21   -20.259   -20.258     0.001     (0)  
    [14C]O3-2       3.779e-21   2.647e-21   -20.423   -20.577    -0.155     (0)  
    CaH[14C]O2[18O]+   2.681e-22   2.460e-22   -21.572   -21.609    -0.037     (0)  
-   CaH[14C]O[18O]O+   2.681e-22   2.460e-22   -21.572   -21.609    -0.037     (0)  
    CaH[14C][18O]O2+   2.681e-22   2.460e-22   -21.572   -21.609    -0.037     (0)  
+   CaH[14C]O[18O]O+   2.681e-22   2.460e-22   -21.572   -21.609    -0.037     (0)  
    Ca[14C]O2[18O]   4.410e-23   4.417e-23   -22.356   -22.355     0.001     (0)  
-   H[14C]O[18O]2-   2.533e-23   2.318e-23   -22.596   -22.635    -0.039     (0)  
    H[14C][18O]2O-   2.533e-23   2.318e-23   -22.596   -22.635    -0.039     (0)  
    H[14C][18O]O[18O]-   2.533e-23   2.318e-23   -22.596   -22.635    -0.039     (0)  
+   H[14C]O[18O]2-   2.533e-23   2.318e-23   -22.596   -22.635    -0.039     (0)  
    [14C]O2[18O]-2   2.262e-23   1.585e-23   -22.646   -22.800    -0.155     (0)  
 [18O](-2)     1.109e-01
    H2[18O]         1.108e-01   1.991e-03    -0.955    -2.701    -1.746     (0)  
    HCO2[18O]-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
    HC[18O]O2-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
+   HCO[18O]O-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
 [18O](0)      0.000e+00
-   O[18O]          0.000e+00   0.000e+00   -69.808   -69.808     0.001     (0)  
-   [18O]2          0.000e+00   0.000e+00   -72.810   -72.809     0.001     (0)  
+   O[18O]          0.000e+00   0.000e+00   -68.903   -68.903     0.001     (0)  
+   [18O]2          0.000e+00   0.000e+00   -71.904   -71.904     0.001     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
   [13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
-  [13C]H4(g)      -15.05    -17.91   -2.86  [13C]H4
+  [13C]H4(g)      -16.86    -19.72   -2.86  [13C]H4
   [13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
   [13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
   [14C][18O]2(g)  -21.77    -23.28   -1.50  [14C][18O]2
-  [14C]H4(g)      -27.97    -30.83   -2.86  [14C]H4
+  [14C]H4(g)      -29.78    -32.64   -2.86  [14C]H4
   [14C]O2(g)      -16.41    -17.88   -1.47  [14C]O2
   [14C]O[18O](g)  -18.79    -20.58   -1.79  [14C]O[18O]
-  [18O]2(g)       -70.52    -72.81   -2.29  [18O]2
+  [18O]2(g)       -69.61    -71.90   -2.29  [18O]2
   C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
   Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
   Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
@@ -22752,14 +22764,14 @@ O(0)          0.000e+00
   CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
   CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
   Calcite          -0.01     -8.49   -8.48  CaCO3
-  CH4(g)          -13.10    -15.96   -2.86  CH4
+  CH4(g)          -14.91    -17.77   -2.86  CH4
   CO2(g)           -1.53     -3.00   -1.47  CO2
   CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-  H2(g)            -9.34    -12.49   -3.15  H2
+  H2(g)            -9.79    -12.94   -3.15  H2
   H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
   H2O(g)           -1.51     -0.00    1.51  H2O
-  O2(g)           -64.52    -67.41   -2.89  O2
-  O[18O](g)       -67.22    -70.11   -2.89  O[18O]
+  O2(g)           -63.61    -66.50   -2.89  O2
+  O[18O](g)       -66.31    -69.20   -2.89  O[18O]
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -22868,14 +22880,14 @@ Calcite                                     5.00e-04
 Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
 Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
 Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1   -3.6637e-12             0
+Alpha 18O HCO3-/H2O(l)                            1   -4.1078e-12             0
 Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
 Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1   -1.4966e-09             0
+Alpha 18O CO3-2/H2O(l)                            1   -1.6507e-09             0
 Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
 Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
-Alpha 13C CH4(aq)/CO2(aq)                         1   -1.1102e-13             0
-Alpha 14C CH4(aq)/CO2(aq)                         1    1.0214e-11             0
+Alpha 13C CH4(aq)/CO2(aq)                         1    1.6209e-11             0
+Alpha 14C CH4(aq)/CO2(aq)                         1   -6.3283e-12             0
 Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
 Alpha 13C Calcite/CO2(aq)                    1.0107        10.641        10.641
 Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
@@ -22893,16 +22905,16 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.989      Charge balance
-                                       pe  =  -2.322      Adjusted to redox equilibrium
+                                       pe  =  -2.101      Adjusted to redox equilibrium
                         Activity of water  =   0.998
                  Ionic strength (mol/kgw)  =   7.138e-03
                        Mass of water (kg)  =   9.971e-01
                  Total alkalinity (eq/kg)  =   4.902e-03
                        Total CO2 (mol/kg)  =   5.840e-03
                          Temperature (°C)  =  25.00
-                  Electrical balance (eq)  =   3.392e-13
+                  Electrical balance (eq)  =   5.834e-13
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
-                               Iterations  =  78
+                               Iterations  =  80
                                   Total H  = 1.110126e+02
                                   Total O  = 5.540996e+01
 
@@ -22914,15 +22926,15 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
    H3O+            1.111e-07   1.027e-07    -6.954    -6.989    -0.034      0.00
    OH-             1.063e-07   9.713e-08    -6.973    -7.013    -0.039     (0)  
    H2O             5.556e+01   9.980e-01     1.745    -0.001     0.000     18.07
-C(-4)         1.162e-16
-   CH4             1.162e-16   1.164e-16   -15.935   -15.934     0.001     (0)  
+C(-4)         1.972e-18
+   CH4             1.972e-18   1.975e-18   -17.705   -17.704     0.001     (0)  
 C(4)          5.840e-03
    HCO3-           4.703e-03   4.303e-03    -2.328    -2.366    -0.039     (0)  
    CO2             9.958e-04   9.974e-04    -3.002    -3.001     0.001     (0)  
    CaHCO3+         9.932e-05   9.111e-05    -4.003    -4.040    -0.037     (0)  
    HCO2[18O]-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
    HC[18O]O2-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
+   HCO[18O]O-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
    CaCO3           5.460e-06   5.469e-06    -5.263    -5.262     0.001     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CO3-2           2.801e-06   1.962e-06    -5.553    -5.707    -0.155     (0)  
@@ -22930,9 +22942,9 @@ C(4)          5.840e-03
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
+   HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HCO[18O]2-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HC[18O]2O-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
-   HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    CO2[18O]-2      1.677e-08   1.175e-08    -7.776    -7.930    -0.155     (0)  
 Ca            2.451e-03
    Ca+2            2.345e-03   1.659e-03    -2.630    -2.780    -0.150     (0)  
@@ -22940,81 +22952,81 @@ Ca            2.451e-03
    CaCO3           5.460e-06   5.469e-06    -5.263    -5.262     0.001     (0)  
    CaH[13C]O3+     1.111e-06   1.019e-06    -5.954    -5.992    -0.037     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    Ca[13C]O3       6.097e-08   6.107e-08    -7.215    -7.214     0.001     (0)  
    CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-H(0)          6.592e-13
-   H2              3.296e-13   3.302e-13   -12.482   -12.481     0.001     (0)  
+H(0)          2.379e-13
+   H2              1.190e-13   1.192e-13   -12.925   -12.924     0.001     (0)  
 O(0)          0.000e+00
-   O2              0.000e+00   0.000e+00   -67.420   -67.419     0.001     (0)  
-   O[18O]          0.000e+00   0.000e+00   -69.819   -69.818     0.001     (0)  
-[13C](-4)     1.288e-18
-   [13C]H4         1.288e-18   1.290e-18   -17.890   -17.889     0.001     (0)  
+   O2              0.000e+00   0.000e+00   -66.535   -66.534     0.001     (0)  
+   O[18O]          0.000e+00   0.000e+00   -68.934   -68.933     0.001     (0)  
+[13C](-4)     2.185e-20
+   [13C]H4         2.185e-20   2.189e-20   -19.660   -19.660     0.001     (0)  
 [13C](4)      6.520e-05
    H[13C]O3-       5.259e-05   4.811e-05    -4.279    -4.318    -0.039     (0)  
    [13C]O2         1.104e-05   1.106e-05    -4.957    -4.956     0.001     (0)  
    CaH[13C]O3+     1.111e-06   1.019e-06    -5.954    -5.992    -0.037     (0)  
    H[13C]O2[18O]-   1.049e-07   9.599e-08    -6.979    -7.018    -0.039     (0)  
-   H[13C]O[18O]O-   1.049e-07   9.599e-08    -6.979    -7.018    -0.039     (0)  
    H[13C][18O]O2-   1.049e-07   9.599e-08    -6.979    -7.018    -0.039     (0)  
+   H[13C]O[18O]O-   1.049e-07   9.599e-08    -6.979    -7.018    -0.039     (0)  
    Ca[13C]O3       6.097e-08   6.107e-08    -7.215    -7.214     0.001     (0)  
    [13C]O[18O]     4.590e-08   4.597e-08    -7.338    -7.337     0.001     (0)  
    [13C]O3-2       3.127e-08   2.191e-08    -7.505    -7.659    -0.155     (0)  
-   CaH[13C]O2[18O]+   2.216e-09   2.033e-09    -8.654    -8.692    -0.037     (0)  
    CaH[13C]O[18O]O+   2.216e-09   2.033e-09    -8.654    -8.692    -0.037     (0)  
    CaH[13C][18O]O2+   2.216e-09   2.033e-09    -8.654    -8.692    -0.037     (0)  
+   CaH[13C]O2[18O]+   2.216e-09   2.033e-09    -8.654    -8.692    -0.037     (0)  
    Ca[13C]O2[18O]   3.649e-10   3.655e-10    -9.438    -9.437     0.001     (0)  
-   H[13C]O[18O]2-   2.093e-10   1.915e-10    -9.679    -9.718    -0.039     (0)  
-   H[13C][18O]2O-   2.093e-10   1.915e-10    -9.679    -9.718    -0.039     (0)  
    H[13C][18O]O[18O]-   2.093e-10   1.915e-10    -9.679    -9.718    -0.039     (0)  
+   H[13C][18O]2O-   2.093e-10   1.915e-10    -9.679    -9.718    -0.039     (0)  
+   H[13C]O[18O]2-   2.093e-10   1.915e-10    -9.679    -9.718    -0.039     (0)  
    [13C]O2[18O]-2   1.872e-10   1.311e-10    -9.728    -9.882    -0.155     (0)  
-[14C](-4)     1.423e-31
-   [14C]H4         1.423e-31   1.426e-31   -30.847   -30.846     0.001     (0)  
+[14C](-4)     2.415e-33
+   [14C]H4         2.415e-33   2.419e-33   -32.617   -32.616     0.001     (0)  
 [14C](4)      7.257e-18
    H[14C]O3-       5.862e-18   5.363e-18   -17.232   -17.271    -0.039     (0)  
    [14C]O2         1.220e-18   1.222e-18   -17.914   -17.913     0.001     (0)  
    CaH[14C]O3+     1.238e-19   1.136e-19   -18.907   -18.945    -0.037     (0)  
-   H[14C]O2[18O]-   1.170e-20   1.070e-20   -19.932   -19.971    -0.039     (0)  
-   H[14C]O[18O]O-   1.170e-20   1.070e-20   -19.932   -19.971    -0.039     (0)  
    H[14C][18O]O2-   1.170e-20   1.070e-20   -19.932   -19.971    -0.039     (0)  
+   H[14C]O[18O]O-   1.170e-20   1.070e-20   -19.932   -19.971    -0.039     (0)  
+   H[14C]O2[18O]-   1.170e-20   1.070e-20   -19.932   -19.971    -0.039     (0)  
    Ca[14C]O3       6.787e-21   6.798e-21   -20.168   -20.168     0.001     (0)  
    [14C]O[18O]     5.073e-21   5.081e-21   -20.295   -20.294     0.001     (0)  
    [14C]O3-2       3.481e-21   2.439e-21   -20.458   -20.613    -0.155     (0)  
    CaH[14C]O2[18O]+   2.470e-22   2.266e-22   -21.607   -21.645    -0.037     (0)  
-   CaH[14C]O[18O]O+   2.470e-22   2.266e-22   -21.607   -21.645    -0.037     (0)  
    CaH[14C][18O]O2+   2.470e-22   2.266e-22   -21.607   -21.645    -0.037     (0)  
+   CaH[14C]O[18O]O+   2.470e-22   2.266e-22   -21.607   -21.645    -0.037     (0)  
    Ca[14C]O2[18O]   4.062e-23   4.069e-23   -22.391   -22.391     0.001     (0)  
+   H[14C][18O]O[18O]-   2.334e-23   2.135e-23   -22.632   -22.671    -0.039     (0)  
    H[14C]O[18O]2-   2.334e-23   2.135e-23   -22.632   -22.671    -0.039     (0)  
    H[14C][18O]2O-   2.334e-23   2.135e-23   -22.632   -22.671    -0.039     (0)  
-   H[14C][18O]O[18O]-   2.334e-23   2.135e-23   -22.632   -22.671    -0.039     (0)  
    [14C]O2[18O]-2   2.084e-23   1.460e-23   -22.681   -22.836    -0.155     (0)  
 [18O](-2)     1.109e-01
    H2[18O]         1.108e-01   1.991e-03    -0.955    -2.701    -1.746     (0)  
    HCO2[18O]-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
    HC[18O]O2-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
+   HCO[18O]O-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
 [18O](0)      0.000e+00
-   O[18O]          0.000e+00   0.000e+00   -69.819   -69.818     0.001     (0)  
-   [18O]2          0.000e+00   0.000e+00   -72.820   -72.819     0.001     (0)  
+   O[18O]          0.000e+00   0.000e+00   -68.934   -68.933     0.001     (0)  
+   [18O]2          0.000e+00   0.000e+00   -71.935   -71.934     0.001     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
   [13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
-  [13C]H4(g)      -15.03    -17.89   -2.86  [13C]H4
+  [13C]H4(g)      -16.80    -19.66   -2.86  [13C]H4
   [13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
   [13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
   [14C][18O]2(g)  -21.81    -23.31   -1.50  [14C][18O]2
-  [14C]H4(g)      -27.99    -30.85   -2.86  [14C]H4
+  [14C]H4(g)      -29.76    -32.62   -2.86  [14C]H4
   [14C]O2(g)      -16.44    -17.91   -1.47  [14C]O2
   [14C]O[18O](g)  -18.83    -20.61   -1.79  [14C]O[18O]
-  [18O]2(g)       -70.53    -72.82   -2.29  [18O]2
+  [18O]2(g)       -69.64    -71.93   -2.29  [18O]2
   C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
   Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
   Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
@@ -23028,14 +23040,14 @@ O(0)          0.000e+00
   CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
   CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
   Calcite          -0.01     -8.49   -8.48  CaCO3
-  CH4(g)          -13.07    -15.93   -2.86  CH4
+  CH4(g)          -14.84    -17.70   -2.86  CH4
   CO2(g)           -1.53     -3.00   -1.47  CO2
   CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-  H2(g)            -9.33    -12.48   -3.15  H2
+  H2(g)            -9.77    -12.92   -3.15  H2
   H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
   H2O(g)           -1.51     -0.00    1.51  H2O
-  O2(g)           -64.53    -67.42   -2.89  O2
-  O[18O](g)       -67.23    -70.12   -2.89  O[18O]
+  O2(g)           -63.64    -66.53   -2.89  O2
+  O[18O](g)       -66.34    -69.23   -2.89  O[18O]
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -23059,12 +23071,6 @@ Beginning of batch-reaction calculations.
 
 Reaction step 1.
 
-WARNING: Maximum iterations exceeded, 100
-
-WARNING: Numerical method failed with this set of convergence parameters.
-
-WARNING: Trying reduced tolerance 1e-16 ...
-
 Using solution 1.	Solution after simulation 89.
 Using solid solution assemblage 1.	With [14C]
 Using reaction 1.	
@@ -23130,7 +23136,7 @@ Calcite                                     5.00e-04
      R(14C) CO2(aq)      	 1.12852e-15	       0.095972  pmc       
      R(18O) CO2(aq)      	 2.07917e-03	         36.888  permil    
      R(18O) HCO3-        	 1.99520e-03	        -4.9862  permil    
-     R(13C) HCO3-        	 1.11810e-02	       0.070221  permil    
+     R(13C) HCO3-        	 1.11810e-02	        0.07022  permil    
      R(14C) HCO3-        	 1.14824e-15	       0.097649  pmc       
      R(18O) CO3-2        	 1.99520e-03	        -4.9862  permil    
      R(13C) CO3-2        	 1.11649e-02	         -1.365  permil    
@@ -23150,14 +23156,14 @@ Calcite                                     5.00e-04
 Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
 Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
 Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1   -2.5535e-12             0
+Alpha 18O HCO3-/H2O(l)                            1   -2.9976e-12             0
 Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
 Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1   -1.7502e-09             0
+Alpha 18O CO3-2/H2O(l)                            1   -1.6666e-09             0
 Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
 Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
-Alpha 13C CH4(aq)/CO2(aq)                         1    1.0436e-11             0
-Alpha 14C CH4(aq)/CO2(aq)                         1    1.6431e-11             0
+Alpha 13C CH4(aq)/CO2(aq)                         1    1.2212e-11             0
+Alpha 14C CH4(aq)/CO2(aq)                         1     1.199e-11             0
 Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
 Alpha 13C Calcite/CO2(aq)                    1.0107        10.641        10.641
 Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
@@ -23175,16 +23181,16 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.989      Charge balance
-                                       pe  =  -2.337      Adjusted to redox equilibrium
+                                       pe  =  -2.117      Adjusted to redox equilibrium
                         Activity of water  =   0.998
                  Ionic strength (mol/kgw)  =   7.138e-03
                        Mass of water (kg)  =   9.971e-01
                  Total alkalinity (eq/kg)  =   4.902e-03
                        Total CO2 (mol/kg)  =   5.840e-03
                          Temperature (°C)  =  25.00
-                  Electrical balance (eq)  =   3.425e-13
+                  Electrical balance (eq)  =   5.834e-13
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
-                               Iterations  =  53 (154 overall)
+                               Iterations  =  84
                                   Total H  = 1.110126e+02
                                   Total O  = 5.540996e+01
 
@@ -23196,25 +23202,25 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
    H3O+            1.111e-07   1.027e-07    -6.954    -6.989    -0.034      0.00
    OH-             1.063e-07   9.713e-08    -6.973    -7.013    -0.039     (0)  
    H2O             5.556e+01   9.980e-01     1.745    -0.001     0.000     18.07
-C(-4)         1.517e-16
-   CH4             1.517e-16   1.520e-16   -15.819   -15.818     0.001     (0)  
+C(-4)         2.636e-18
+   CH4             2.636e-18   2.640e-18   -17.579   -17.578     0.001     (0)  
 C(4)          5.840e-03
    HCO3-           4.703e-03   4.303e-03    -2.328    -2.366    -0.039     (0)  
    CO2             9.958e-04   9.974e-04    -3.002    -3.001     0.001     (0)  
    CaHCO3+         9.932e-05   9.111e-05    -4.003    -4.040    -0.037     (0)  
-   HCO2[18O]-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
    HC[18O]O2-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
+   HCO[18O]O-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
+   HCO2[18O]-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
    CaCO3           5.460e-06   5.469e-06    -5.263    -5.262     0.001     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CO3-2           2.801e-06   1.962e-06    -5.553    -5.707    -0.155     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
+   HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HCO[18O]2-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HC[18O]2O-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
-   HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    CO2[18O]-2      1.677e-08   1.175e-08    -7.776    -7.930    -0.155     (0)  
 Ca            2.451e-03
    Ca+2            2.345e-03   1.659e-03    -2.630    -2.780    -0.150     (0)  
@@ -23222,50 +23228,50 @@ Ca            2.451e-03
    CaCO3           5.460e-06   5.469e-06    -5.263    -5.262     0.001     (0)  
    CaH[13C]O3+     1.111e-06   1.019e-06    -5.954    -5.992    -0.037     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    Ca[13C]O3       6.097e-08   6.107e-08    -7.215    -7.214     0.001     (0)  
    CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-H(0)          7.047e-13
-   H2              3.524e-13   3.530e-13   -12.453   -12.452     0.001     (0)  
+H(0)          2.559e-13
+   H2              1.279e-13   1.281e-13   -12.893   -12.892     0.001     (0)  
 O(0)          0.000e+00
-   O2              0.000e+00   0.000e+00   -67.478   -67.477     0.001     (0)  
-   O[18O]          0.000e+00   0.000e+00   -69.877   -69.876     0.001     (0)  
-[13C](-4)     1.682e-18
-   [13C]H4         1.682e-18   1.685e-18   -17.774   -17.773     0.001     (0)  
+   O2              0.000e+00   0.000e+00   -66.598   -66.597     0.001     (0)  
+   O[18O]          0.000e+00   0.000e+00   -68.997   -68.996     0.001     (0)  
+[13C](-4)     2.922e-20
+   [13C]H4         2.922e-20   2.927e-20   -19.534   -19.534     0.001     (0)  
 [13C](4)      6.520e-05
    H[13C]O3-       5.259e-05   4.811e-05    -4.279    -4.318    -0.039     (0)  
    [13C]O2         1.104e-05   1.106e-05    -4.957    -4.956     0.001     (0)  
    CaH[13C]O3+     1.111e-06   1.019e-06    -5.954    -5.992    -0.037     (0)  
-   H[13C]O2[18O]-   1.049e-07   9.599e-08    -6.979    -7.018    -0.039     (0)  
-   H[13C]O[18O]O-   1.049e-07   9.599e-08    -6.979    -7.018    -0.039     (0)  
    H[13C][18O]O2-   1.049e-07   9.599e-08    -6.979    -7.018    -0.039     (0)  
+   H[13C]O[18O]O-   1.049e-07   9.599e-08    -6.979    -7.018    -0.039     (0)  
+   H[13C]O2[18O]-   1.049e-07   9.599e-08    -6.979    -7.018    -0.039     (0)  
    Ca[13C]O3       6.097e-08   6.107e-08    -7.215    -7.214     0.001     (0)  
    [13C]O[18O]     4.590e-08   4.597e-08    -7.338    -7.337     0.001     (0)  
    [13C]O3-2       3.127e-08   2.191e-08    -7.505    -7.659    -0.155     (0)  
+   CaH[13C][18O]O2+   2.216e-09   2.033e-09    -8.654    -8.692    -0.037     (0)  
    CaH[13C]O2[18O]+   2.216e-09   2.033e-09    -8.654    -8.692    -0.037     (0)  
    CaH[13C]O[18O]O+   2.216e-09   2.033e-09    -8.654    -8.692    -0.037     (0)  
-   CaH[13C][18O]O2+   2.216e-09   2.033e-09    -8.654    -8.692    -0.037     (0)  
    Ca[13C]O2[18O]   3.649e-10   3.655e-10    -9.438    -9.437     0.001     (0)  
-   H[13C]O[18O]2-   2.093e-10   1.915e-10    -9.679    -9.718    -0.039     (0)  
-   H[13C][18O]2O-   2.093e-10   1.915e-10    -9.679    -9.718    -0.039     (0)  
    H[13C][18O]O[18O]-   2.093e-10   1.915e-10    -9.679    -9.718    -0.039     (0)  
+   H[13C][18O]2O-   2.093e-10   1.915e-10    -9.679    -9.718    -0.039     (0)  
+   H[13C]O[18O]2-   2.093e-10   1.915e-10    -9.679    -9.718    -0.039     (0)  
    [13C]O2[18O]-2   1.872e-10   1.311e-10    -9.728    -9.882    -0.155     (0)  
-[14C](-4)     1.712e-31
-   [14C]H4         1.712e-31   1.715e-31   -30.766   -30.766     0.001     (0)  
+[14C](-4)     2.975e-33
+   [14C]H4         2.975e-33   2.980e-33   -32.527   -32.526     0.001     (0)  
 [14C](4)      6.686e-18
    H[14C]O3-       5.401e-18   4.941e-18   -17.268   -17.306    -0.039     (0)  
    [14C]O2         1.124e-18   1.126e-18   -17.949   -17.949     0.001     (0)  
    CaH[14C]O3+     1.140e-19   1.046e-19   -18.943   -18.980    -0.037     (0)  
-   H[14C]O2[18O]-   1.078e-20   9.858e-21   -19.968   -20.006    -0.039     (0)  
-   H[14C]O[18O]O-   1.078e-20   9.858e-21   -19.968   -20.006    -0.039     (0)  
    H[14C][18O]O2-   1.078e-20   9.858e-21   -19.968   -20.006    -0.039     (0)  
+   H[14C]O[18O]O-   1.078e-20   9.858e-21   -19.968   -20.006    -0.039     (0)  
+   H[14C]O2[18O]-   1.078e-20   9.858e-21   -19.968   -20.006    -0.039     (0)  
    Ca[14C]O3       6.252e-21   6.262e-21   -20.204   -20.203     0.001     (0)  
    [14C]O[18O]     4.673e-21   4.681e-21   -20.330   -20.330     0.001     (0)  
    [14C]O3-2       3.207e-21   2.247e-21   -20.494   -20.648    -0.155     (0)  
    CaH[14C]O2[18O]+   2.275e-22   2.087e-22   -21.643   -21.680    -0.037     (0)  
-   CaH[14C]O[18O]O+   2.275e-22   2.087e-22   -21.643   -21.680    -0.037     (0)  
    CaH[14C][18O]O2+   2.275e-22   2.087e-22   -21.643   -21.680    -0.037     (0)  
+   CaH[14C]O[18O]O+   2.275e-22   2.087e-22   -21.643   -21.680    -0.037     (0)  
    Ca[14C]O2[18O]   3.742e-23   3.748e-23   -22.427   -22.426     0.001     (0)  
    H[14C]O[18O]2-   2.150e-23   1.967e-23   -22.668   -22.706    -0.039     (0)  
    H[14C][18O]2O-   2.150e-23   1.967e-23   -22.668   -22.706    -0.039     (0)  
@@ -23274,29 +23280,29 @@ O(0)          0.000e+00
 [18O](-2)     1.109e-01
    H2[18O]         1.108e-01   1.991e-03    -0.955    -2.701    -1.746     (0)  
    HCO2[18O]-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
    HC[18O]O2-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
+   HCO[18O]O-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
 [18O](0)      0.000e+00
-   O[18O]          0.000e+00   0.000e+00   -69.877   -69.876     0.001     (0)  
-   [18O]2          0.000e+00   0.000e+00   -72.878   -72.877     0.001     (0)  
+   O[18O]          0.000e+00   0.000e+00   -68.997   -68.996     0.001     (0)  
+   [18O]2          0.000e+00   0.000e+00   -71.998   -71.997     0.001     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
   [13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
-  [13C]H4(g)      -14.91    -17.77   -2.86  [13C]H4
+  [13C]H4(g)      -16.67    -19.53   -2.86  [13C]H4
   [13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
   [13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
   [14C][18O]2(g)  -21.85    -23.35   -1.50  [14C][18O]2
-  [14C]H4(g)      -27.91    -30.77   -2.86  [14C]H4
+  [14C]H4(g)      -29.67    -32.53   -2.86  [14C]H4
   [14C]O2(g)      -16.48    -17.95   -1.47  [14C]O2
   [14C]O[18O](g)  -18.86    -20.65   -1.79  [14C]O[18O]
-  [18O]2(g)       -70.59    -72.88   -2.29  [18O]2
+  [18O]2(g)       -69.71    -72.00   -2.29  [18O]2
   C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
   Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
   Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
@@ -23310,14 +23316,14 @@ O(0)          0.000e+00
   CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
   CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
   Calcite          -0.01     -8.49   -8.48  CaCO3
-  CH4(g)          -12.96    -15.82   -2.86  CH4
+  CH4(g)          -14.72    -17.58   -2.86  CH4
   CO2(g)           -1.53     -3.00   -1.47  CO2
   CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-  H2(g)            -9.30    -12.45   -3.15  H2
+  H2(g)            -9.74    -12.89   -3.15  H2
   H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
   H2O(g)           -1.51     -0.00    1.51  H2O
-  O2(g)           -64.58    -67.48   -2.89  O2
-  O[18O](g)       -67.28    -70.18   -2.89  O[18O]
+  O2(g)           -63.70    -66.60   -2.89  O2
+  O[18O](g)       -66.40    -69.30   -2.89  O[18O]
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -23341,12 +23347,6 @@ Beginning of batch-reaction calculations.
 
 Reaction step 1.
 
-WARNING: Maximum iterations exceeded, 100
-
-WARNING: Numerical method failed with this set of convergence parameters.
-
-WARNING: Trying reduced tolerance 1e-16 ...
-
 Using solution 1.	Solution after simulation 90.
 Using solid solution assemblage 1.	With [14C]
 Using reaction 1.	
@@ -23412,7 +23412,7 @@ Calcite                                     5.00e-04
      R(14C) CO2(aq)      	 1.03963e-15	       0.088412  pmc       
      R(18O) CO2(aq)      	 2.07917e-03	         36.888  permil    
      R(18O) HCO3-        	 1.99520e-03	        -4.9861  permil    
-     R(13C) HCO3-        	 1.11810e-02	       0.071858  permil    
+     R(13C) HCO3-        	 1.11810e-02	       0.071857  permil    
      R(14C) HCO3-        	 1.05779e-15	       0.089957  pmc       
      R(18O) CO3-2        	 1.99520e-03	        -4.9861  permil    
      R(13C) CO3-2        	 1.11650e-02	        -1.3633  permil    
@@ -23432,14 +23432,14 @@ Calcite                                     5.00e-04
 Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
 Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
 Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1   -1.3323e-12             0
+Alpha 18O HCO3-/H2O(l)                            1    -5.218e-12             0
 Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
 Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1    -1.692e-09             0
+Alpha 18O CO3-2/H2O(l)                            1    -1.585e-09             0
 Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
 Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
-Alpha 13C CH4(aq)/CO2(aq)                         1    1.3323e-12             0
-Alpha 14C CH4(aq)/CO2(aq)                         1    7.1054e-12             0
+Alpha 13C CH4(aq)/CO2(aq)                         1   -5.3291e-12             0
+Alpha 14C CH4(aq)/CO2(aq)                         1    3.1086e-12             0
 Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
 Alpha 13C Calcite/CO2(aq)                    1.0107        10.641        10.641
 Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
@@ -23457,16 +23457,16 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.989      Charge balance
-                                       pe  =  -2.315      Adjusted to redox equilibrium
+                                       pe  =  -2.079      Adjusted to redox equilibrium
                         Activity of water  =   0.998
                  Ionic strength (mol/kgw)  =   7.138e-03
                        Mass of water (kg)  =   9.971e-01
                  Total alkalinity (eq/kg)  =   4.902e-03
                        Total CO2 (mol/kg)  =   5.840e-03
                          Temperature (°C)  =  25.00
-                  Electrical balance (eq)  =   3.424e-13
+                  Electrical balance (eq)  =   5.834e-13
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
-                               Iterations  = 122 (223 overall)
+                               Iterations  =  61
                                   Total H  = 1.110126e+02
                                   Total O  = 5.540996e+01
 
@@ -23478,14 +23478,14 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
    H3O+            1.111e-07   1.027e-07    -6.954    -6.989    -0.034      0.00
    OH-             1.063e-07   9.713e-08    -6.973    -7.013    -0.039     (0)  
    H2O             5.556e+01   9.980e-01     1.745    -0.001     0.000     18.07
-C(-4)         1.020e-16
-   CH4             1.020e-16   1.022e-16   -15.991   -15.991     0.001     (0)  
+C(-4)         1.314e-18
+   CH4             1.314e-18   1.316e-18   -17.881   -17.881     0.001     (0)  
 C(4)          5.840e-03
    HCO3-           4.703e-03   4.303e-03    -2.328    -2.366    -0.039     (0)  
    CO2             9.958e-04   9.974e-04    -3.002    -3.001     0.001     (0)  
    CaHCO3+         9.932e-05   9.111e-05    -4.003    -4.040    -0.037     (0)  
-   HCO2[18O]-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
    HCO[18O]O-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
+   HCO2[18O]-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
    HC[18O]O2-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
    CaCO3           5.460e-06   5.469e-06    -5.263    -5.262     0.001     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
@@ -23494,9 +23494,9 @@ C(4)          5.840e-03
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
+   HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HCO[18O]2-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HC[18O]2O-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
-   HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    CO2[18O]-2      1.677e-08   1.175e-08    -7.776    -7.930    -0.155     (0)  
 Ca            2.451e-03
    Ca+2            2.345e-03   1.659e-03    -2.630    -2.780    -0.150     (0)  
@@ -23504,23 +23504,23 @@ Ca            2.451e-03
    CaCO3           5.460e-06   5.469e-06    -5.263    -5.262     0.001     (0)  
    CaH[13C]O3+     1.111e-06   1.019e-06    -5.954    -5.992    -0.037     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    Ca[13C]O3       6.097e-08   6.107e-08    -7.215    -7.214     0.001     (0)  
    CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-H(0)          6.381e-13
-   H2              3.191e-13   3.196e-13   -12.496   -12.495     0.001     (0)  
+H(0)          2.150e-13
+   H2              1.075e-13   1.077e-13   -12.969   -12.968     0.001     (0)  
 O(0)          0.000e+00
-   O2              0.000e+00   0.000e+00   -67.392   -67.391     0.001     (0)  
-   O[18O]          0.000e+00   0.000e+00   -69.791   -69.790     0.001     (0)  
-[13C](-4)     1.131e-18
-   [13C]H4         1.131e-18   1.132e-18   -17.947   -17.946     0.001     (0)  
+   O2              0.000e+00   0.000e+00   -66.447   -66.446     0.001     (0)  
+   O[18O]          0.000e+00   0.000e+00   -68.846   -68.845     0.001     (0)  
+[13C](-4)     1.457e-20
+   [13C]H4         1.457e-20   1.459e-20   -19.837   -19.836     0.001     (0)  
 [13C](4)      6.520e-05
    H[13C]O3-       5.259e-05   4.811e-05    -4.279    -4.318    -0.039     (0)  
    [13C]O2         1.104e-05   1.106e-05    -4.957    -4.956     0.001     (0)  
    CaH[13C]O3+     1.111e-06   1.019e-06    -5.954    -5.992    -0.037     (0)  
-   H[13C]O2[18O]-   1.049e-07   9.599e-08    -6.979    -7.018    -0.039     (0)  
    H[13C]O[18O]O-   1.049e-07   9.599e-08    -6.979    -7.018    -0.039     (0)  
+   H[13C]O2[18O]-   1.049e-07   9.599e-08    -6.979    -7.018    -0.039     (0)  
    H[13C][18O]O2-   1.049e-07   9.599e-08    -6.979    -7.018    -0.039     (0)  
    Ca[13C]O3       6.097e-08   6.107e-08    -7.215    -7.214     0.001     (0)  
    [13C]O[18O]     4.590e-08   4.597e-08    -7.338    -7.337     0.001     (0)  
@@ -23529,56 +23529,56 @@ O(0)          0.000e+00
    CaH[13C]O[18O]O+   2.216e-09   2.033e-09    -8.654    -8.692    -0.037     (0)  
    CaH[13C][18O]O2+   2.216e-09   2.033e-09    -8.654    -8.692    -0.037     (0)  
    Ca[13C]O2[18O]   3.649e-10   3.655e-10    -9.438    -9.437     0.001     (0)  
-   H[13C]O[18O]2-   2.093e-10   1.915e-10    -9.679    -9.718    -0.039     (0)  
-   H[13C][18O]2O-   2.093e-10   1.915e-10    -9.679    -9.718    -0.039     (0)  
    H[13C][18O]O[18O]-   2.093e-10   1.915e-10    -9.679    -9.718    -0.039     (0)  
+   H[13C][18O]2O-   2.093e-10   1.915e-10    -9.679    -9.718    -0.039     (0)  
+   H[13C]O[18O]2-   2.093e-10   1.915e-10    -9.679    -9.718    -0.039     (0)  
    [13C]O2[18O]-2   1.872e-10   1.311e-10    -9.728    -9.882    -0.155     (0)  
-[14C](-4)     1.060e-31
-   [14C]H4         1.060e-31   1.062e-31   -30.975   -30.974     0.001     (0)  
+[14C](-4)     1.366e-33
+   [14C]H4         1.366e-33   1.369e-33   -32.864   -32.864     0.001     (0)  
 [14C](4)      6.159e-18
    H[14C]O3-       4.975e-18   4.552e-18   -17.303   -17.342    -0.039     (0)  
    [14C]O2         1.035e-18   1.037e-18   -17.985   -17.984     0.001     (0)  
    CaH[14C]O3+     1.051e-19   9.638e-20   -18.979   -19.016    -0.037     (0)  
-   H[14C]O2[18O]-   9.927e-21   9.082e-21   -20.003   -20.042    -0.039     (0)  
-   H[14C]O[18O]O-   9.927e-21   9.082e-21   -20.003   -20.042    -0.039     (0)  
    H[14C][18O]O2-   9.927e-21   9.082e-21   -20.003   -20.042    -0.039     (0)  
+   H[14C]O[18O]O-   9.927e-21   9.082e-21   -20.003   -20.042    -0.039     (0)  
+   H[14C]O2[18O]-   9.927e-21   9.082e-21   -20.003   -20.042    -0.039     (0)  
    Ca[14C]O3       5.759e-21   5.769e-21   -20.240   -20.239     0.001     (0)  
    [14C]O[18O]     4.305e-21   4.312e-21   -20.366   -20.365     0.001     (0)  
    [14C]O3-2       2.955e-21   2.070e-21   -20.530   -20.684    -0.155     (0)  
    CaH[14C]O2[18O]+   2.096e-22   1.923e-22   -21.679   -21.716    -0.037     (0)  
-   CaH[14C]O[18O]O+   2.096e-22   1.923e-22   -21.679   -21.716    -0.037     (0)  
    CaH[14C][18O]O2+   2.096e-22   1.923e-22   -21.679   -21.716    -0.037     (0)  
+   CaH[14C]O[18O]O+   2.096e-22   1.923e-22   -21.679   -21.716    -0.037     (0)  
    Ca[14C]O2[18O]   3.447e-23   3.453e-23   -22.463   -22.462     0.001     (0)  
-   H[14C]O[18O]2-   1.981e-23   1.812e-23   -22.703   -22.742    -0.039     (0)  
    H[14C][18O]2O-   1.981e-23   1.812e-23   -22.703   -22.742    -0.039     (0)  
    H[14C][18O]O[18O]-   1.981e-23   1.812e-23   -22.703   -22.742    -0.039     (0)  
+   H[14C]O[18O]2-   1.981e-23   1.812e-23   -22.703   -22.742    -0.039     (0)  
    [14C]O2[18O]-2   1.768e-23   1.239e-23   -22.752   -22.907    -0.155     (0)  
 [18O](-2)     1.109e-01
    H2[18O]         1.108e-01   1.991e-03    -0.955    -2.701    -1.746     (0)  
    HCO2[18O]-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
    HC[18O]O2-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
+   HCO[18O]O-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
 [18O](0)      0.000e+00
-   O[18O]          0.000e+00   0.000e+00   -69.791   -69.790     0.001     (0)  
-   [18O]2          0.000e+00   0.000e+00   -72.792   -72.791     0.001     (0)  
+   O[18O]          0.000e+00   0.000e+00   -68.846   -68.845     0.001     (0)  
+   [18O]2          0.000e+00   0.000e+00   -71.847   -71.846     0.001     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
   [13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
-  [13C]H4(g)      -15.09    -17.95   -2.86  [13C]H4
+  [13C]H4(g)      -16.98    -19.84   -2.86  [13C]H4
   [13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
   [13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
   [14C][18O]2(g)  -21.88    -23.38   -1.50  [14C][18O]2
-  [14C]H4(g)      -28.11    -30.97   -2.86  [14C]H4
+  [14C]H4(g)      -30.00    -32.86   -2.86  [14C]H4
   [14C]O2(g)      -16.52    -17.98   -1.47  [14C]O2
   [14C]O[18O](g)  -18.90    -20.68   -1.79  [14C]O[18O]
-  [18O]2(g)       -70.50    -72.79   -2.29  [18O]2
+  [18O]2(g)       -69.56    -71.85   -2.29  [18O]2
   C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
   Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
   Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
@@ -23592,14 +23592,14 @@ O(0)          0.000e+00
   CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
   CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
   Calcite          -0.01     -8.49   -8.48  CaCO3
-  CH4(g)          -13.13    -15.99   -2.86  CH4
+  CH4(g)          -15.02    -17.88   -2.86  CH4
   CO2(g)           -1.53     -3.00   -1.47  CO2
   CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-  H2(g)            -9.35    -12.50   -3.15  H2
+  H2(g)            -9.82    -12.97   -3.15  H2
   H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
   H2O(g)           -1.51     -0.00    1.51  H2O
-  O2(g)           -64.50    -67.39   -2.89  O2
-  O[18O](g)       -67.20    -70.09   -2.89  O[18O]
+  O2(g)           -63.55    -66.45   -2.89  O2
+  O[18O](g)       -66.25    -69.15   -2.89  O[18O]
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -23623,6 +23623,12 @@ Beginning of batch-reaction calculations.
 
 Reaction step 1.
 
+WARNING: Maximum iterations exceeded, 100
+
+WARNING: Numerical method failed with this set of convergence parameters.
+
+WARNING: Trying reduced tolerance 1e-16 ...
+
 Using solution 1.	Solution after simulation 91.
 Using solid solution assemblage 1.	With [14C]
 Using reaction 1.	
@@ -23708,14 +23714,14 @@ Calcite                                     5.00e-04
 Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
 Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
 Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1   -1.9984e-12             0
+Alpha 18O HCO3-/H2O(l)                            1   -7.2164e-12             0
 Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
 Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1   -1.5146e-09             0
+Alpha 18O CO3-2/H2O(l)                            1   -1.6089e-09             0
 Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
 Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
-Alpha 13C CH4(aq)/CO2(aq)                         1   -7.7716e-12             0
-Alpha 14C CH4(aq)/CO2(aq)                         1   -8.2157e-12             0
+Alpha 13C CH4(aq)/CO2(aq)                         1    4.4409e-12             0
+Alpha 14C CH4(aq)/CO2(aq)                         1    4.2188e-12             0
 Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
 Alpha 13C Calcite/CO2(aq)                    1.0107        10.641        10.641
 Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
@@ -23733,16 +23739,16 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.989      Charge balance
-                                       pe  =  -2.333      Adjusted to redox equilibrium
+                                       pe  =  -2.096      Adjusted to redox equilibrium
                         Activity of water  =   0.998
                  Ionic strength (mol/kgw)  =   7.138e-03
                        Mass of water (kg)  =   9.971e-01
                  Total alkalinity (eq/kg)  =   4.902e-03
                        Total CO2 (mol/kg)  =   5.840e-03
                          Temperature (°C)  =  25.00
-                  Electrical balance (eq)  =   3.424e-13
+                  Electrical balance (eq)  =   5.834e-13
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
-                               Iterations  =  92
+                               Iterations  =  58 (159 overall)
                                   Total H  = 1.110126e+02
                                   Total O  = 5.540996e+01
 
@@ -23754,25 +23760,25 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
    H3O+            1.111e-07   1.027e-07    -6.954    -6.989    -0.034      0.00
    OH-             1.063e-07   9.713e-08    -6.973    -7.013    -0.039     (0)  
    H2O             5.556e+01   9.980e-01     1.745    -0.001     0.000     18.07
-C(-4)         1.424e-16
-   CH4             1.424e-16   1.426e-16   -15.847   -15.846     0.001     (0)  
+C(-4)         1.788e-18
+   CH4             1.788e-18   1.791e-18   -17.748   -17.747     0.001     (0)  
 C(4)          5.840e-03
    HCO3-           4.703e-03   4.303e-03    -2.328    -2.366    -0.039     (0)  
    CO2             9.958e-04   9.974e-04    -3.002    -3.001     0.001     (0)  
    CaHCO3+         9.932e-05   9.111e-05    -4.003    -4.040    -0.037     (0)  
    HCO2[18O]-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
    HC[18O]O2-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
+   HCO[18O]O-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
    CaCO3           5.460e-06   5.469e-06    -5.263    -5.262     0.001     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CO3-2           2.801e-06   1.962e-06    -5.553    -5.707    -0.155     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
+   HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HCO[18O]2-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HC[18O]2O-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
-   HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    CO2[18O]-2      1.677e-08   1.175e-08    -7.776    -7.930    -0.155     (0)  
 Ca            2.451e-03
    Ca+2            2.345e-03   1.659e-03    -2.630    -2.780    -0.150     (0)  
@@ -23780,81 +23786,81 @@ Ca            2.451e-03
    CaCO3           5.460e-06   5.469e-06    -5.263    -5.262     0.001     (0)  
    CaH[13C]O3+     1.111e-06   1.019e-06    -5.954    -5.992    -0.037     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    Ca[13C]O3       6.097e-08   6.107e-08    -7.215    -7.214     0.001     (0)  
    CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-H(0)          6.936e-13
-   H2              3.468e-13   3.474e-13   -12.460   -12.459     0.001     (0)  
+H(0)          2.322e-13
+   H2              1.161e-13   1.163e-13   -12.935   -12.934     0.001     (0)  
 O(0)          0.000e+00
-   O2              0.000e+00   0.000e+00   -67.464   -67.463     0.001     (0)  
-   O[18O]          0.000e+00   0.000e+00   -69.863   -69.862     0.001     (0)  
-[13C](-4)     1.578e-18
-   [13C]H4         1.578e-18   1.581e-18   -17.802   -17.801     0.001     (0)  
+   O2              0.000e+00   0.000e+00   -66.514   -66.513     0.001     (0)  
+   O[18O]          0.000e+00   0.000e+00   -68.913   -68.912     0.001     (0)  
+[13C](-4)     1.982e-20
+   [13C]H4         1.982e-20   1.985e-20   -19.703   -19.702     0.001     (0)  
 [13C](4)      6.520e-05
    H[13C]O3-       5.259e-05   4.811e-05    -4.279    -4.318    -0.039     (0)  
    [13C]O2         1.104e-05   1.106e-05    -4.957    -4.956     0.001     (0)  
    CaH[13C]O3+     1.111e-06   1.019e-06    -5.954    -5.992    -0.037     (0)  
    H[13C]O2[18O]-   1.049e-07   9.599e-08    -6.979    -7.018    -0.039     (0)  
-   H[13C]O[18O]O-   1.049e-07   9.599e-08    -6.979    -7.018    -0.039     (0)  
    H[13C][18O]O2-   1.049e-07   9.599e-08    -6.979    -7.018    -0.039     (0)  
+   H[13C]O[18O]O-   1.049e-07   9.599e-08    -6.979    -7.018    -0.039     (0)  
    Ca[13C]O3       6.097e-08   6.107e-08    -7.215    -7.214     0.001     (0)  
    [13C]O[18O]     4.590e-08   4.597e-08    -7.338    -7.337     0.001     (0)  
    [13C]O3-2       3.127e-08   2.191e-08    -7.505    -7.659    -0.155     (0)  
-   CaH[13C]O2[18O]+   2.216e-09   2.033e-09    -8.654    -8.692    -0.037     (0)  
    CaH[13C]O[18O]O+   2.216e-09   2.033e-09    -8.654    -8.692    -0.037     (0)  
    CaH[13C][18O]O2+   2.216e-09   2.033e-09    -8.654    -8.692    -0.037     (0)  
+   CaH[13C]O2[18O]+   2.216e-09   2.033e-09    -8.654    -8.692    -0.037     (0)  
    Ca[13C]O2[18O]   3.649e-10   3.655e-10    -9.438    -9.437     0.001     (0)  
-   H[13C]O[18O]2-   2.093e-10   1.915e-10    -9.679    -9.718    -0.039     (0)  
-   H[13C][18O]2O-   2.093e-10   1.915e-10    -9.679    -9.718    -0.039     (0)  
    H[13C][18O]O[18O]-   2.093e-10   1.915e-10    -9.679    -9.718    -0.039     (0)  
+   H[13C][18O]2O-   2.093e-10   1.915e-10    -9.679    -9.718    -0.039     (0)  
+   H[13C]O[18O]2-   2.093e-10   1.915e-10    -9.679    -9.718    -0.039     (0)  
    [13C]O2[18O]-2   1.872e-10   1.311e-10    -9.728    -9.882    -0.155     (0)  
-[14C](-4)     1.363e-31
-   [14C]H4         1.363e-31   1.366e-31   -30.865   -30.865     0.001     (0)  
+[14C](-4)     1.713e-33
+   [14C]H4         1.713e-33   1.715e-33   -32.766   -32.766     0.001     (0)  
 [14C](4)      5.674e-18
    H[14C]O3-       4.583e-18   4.193e-18   -17.339   -17.377    -0.039     (0)  
    [14C]O2         9.537e-19   9.553e-19   -18.021   -18.020     0.001     (0)  
    CaH[14C]O3+     9.679e-20   8.878e-20   -19.014   -19.052    -0.037     (0)  
-   H[14C]O2[18O]-   9.145e-21   8.366e-21   -20.039   -20.077    -0.039     (0)  
-   H[14C]O[18O]O-   9.145e-21   8.366e-21   -20.039   -20.077    -0.039     (0)  
    H[14C][18O]O2-   9.145e-21   8.366e-21   -20.039   -20.077    -0.039     (0)  
+   H[14C]O[18O]O-   9.145e-21   8.366e-21   -20.039   -20.077    -0.039     (0)  
+   H[14C]O2[18O]-   9.145e-21   8.366e-21   -20.039   -20.077    -0.039     (0)  
    Ca[14C]O3       5.306e-21   5.315e-21   -20.275   -20.275     0.001     (0)  
    [14C]O[18O]     3.966e-21   3.972e-21   -20.402   -20.401     0.001     (0)  
    [14C]O3-2       2.722e-21   1.907e-21   -20.565   -20.720    -0.155     (0)  
    CaH[14C]O2[18O]+   1.931e-22   1.771e-22   -21.714   -21.752    -0.037     (0)  
-   CaH[14C]O[18O]O+   1.931e-22   1.771e-22   -21.714   -21.752    -0.037     (0)  
    CaH[14C][18O]O2+   1.931e-22   1.771e-22   -21.714   -21.752    -0.037     (0)  
+   CaH[14C]O[18O]O+   1.931e-22   1.771e-22   -21.714   -21.752    -0.037     (0)  
    Ca[14C]O2[18O]   3.176e-23   3.181e-23   -22.498   -22.497     0.001     (0)  
+   H[14C][18O]O[18O]-   1.825e-23   1.669e-23   -22.739   -22.777    -0.039     (0)  
    H[14C]O[18O]2-   1.825e-23   1.669e-23   -22.739   -22.777    -0.039     (0)  
    H[14C][18O]2O-   1.825e-23   1.669e-23   -22.739   -22.777    -0.039     (0)  
-   H[14C][18O]O[18O]-   1.825e-23   1.669e-23   -22.739   -22.777    -0.039     (0)  
    [14C]O2[18O]-2   1.629e-23   1.141e-23   -22.788   -22.943    -0.155     (0)  
 [18O](-2)     1.109e-01
    H2[18O]         1.108e-01   1.991e-03    -0.955    -2.701    -1.746     (0)  
    HCO2[18O]-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
    HC[18O]O2-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
+   HCO[18O]O-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
 [18O](0)      0.000e+00
-   O[18O]          0.000e+00   0.000e+00   -69.863   -69.862     0.001     (0)  
-   [18O]2          0.000e+00   0.000e+00   -72.864   -72.863     0.001     (0)  
+   O[18O]          0.000e+00   0.000e+00   -68.913   -68.912     0.001     (0)  
+   [18O]2          0.000e+00   0.000e+00   -71.914   -71.913     0.001     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
   [13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
-  [13C]H4(g)      -14.94    -17.80   -2.86  [13C]H4
+  [13C]H4(g)      -16.84    -19.70   -2.86  [13C]H4
   [13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
   [13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
   [14C][18O]2(g)  -21.92    -23.42   -1.50  [14C][18O]2
-  [14C]H4(g)      -28.00    -30.86   -2.86  [14C]H4
+  [14C]H4(g)      -29.91    -32.77   -2.86  [14C]H4
   [14C]O2(g)      -16.55    -18.02   -1.47  [14C]O2
   [14C]O[18O](g)  -18.93    -20.72   -1.79  [14C]O[18O]
-  [18O]2(g)       -70.57    -72.86   -2.29  [18O]2
+  [18O]2(g)       -69.62    -71.91   -2.29  [18O]2
   C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
   Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
   Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
@@ -23868,14 +23874,14 @@ O(0)          0.000e+00
   CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
   CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
   Calcite          -0.01     -8.49   -8.48  CaCO3
-  CH4(g)          -12.99    -15.85   -2.86  CH4
+  CH4(g)          -14.89    -17.75   -2.86  CH4
   CO2(g)           -1.53     -3.00   -1.47  CO2
   CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-  H2(g)            -9.31    -12.46   -3.15  H2
+  H2(g)            -9.78    -12.93   -3.15  H2
   H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
   H2O(g)           -1.51     -0.00    1.51  H2O
-  O2(g)           -64.57    -67.46   -2.89  O2
-  O[18O](g)       -67.27    -70.16   -2.89  O[18O]
+  O2(g)           -63.62    -66.51   -2.89  O2
+  O[18O](g)       -66.32    -69.21   -2.89  O[18O]
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -23899,12 +23905,6 @@ Beginning of batch-reaction calculations.
 
 Reaction step 1.
 
-WARNING: Maximum iterations exceeded, 100
-
-WARNING: Numerical method failed with this set of convergence parameters.
-
-WARNING: Trying reduced tolerance 1e-16 ...
-
 Using solution 1.	Solution after simulation 92.
 Using solid solution assemblage 1.	With [14C]
 Using reaction 1.	
@@ -23979,7 +23979,7 @@ Calcite                                     5.00e-04
      R(14C) CH4(aq)      	 8.82289e-16	       0.075032  pmc       
      R(18O) Calcite      	 2.05264e-03	         23.661  permil    
      R(13C) Calcite      	 1.12032e-02	         2.0556  permil    
-     R(14C) Calcite      	 9.01268e-16	       0.076646  pmc       
+     R(14C) Calcite      	 9.01267e-16	       0.076646  pmc       
 
 --------------------------------Isotope Alphas---------------------------------
 
@@ -23990,14 +23990,14 @@ Calcite                                     5.00e-04
 Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
 Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
 Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1   -4.3299e-12             0
+Alpha 18O HCO3-/H2O(l)                            1   -6.3283e-12             0
 Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
 Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1   -1.6337e-09             0
+Alpha 18O CO3-2/H2O(l)                            1   -1.7676e-09             0
 Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
 Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
-Alpha 13C CH4(aq)/CO2(aq)                         1   -1.1102e-12             0
-Alpha 14C CH4(aq)/CO2(aq)                         1   -1.3323e-11             0
+Alpha 13C CH4(aq)/CO2(aq)                         1    3.3307e-12             0
+Alpha 14C CH4(aq)/CO2(aq)                         1    -4.996e-12             0
 Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
 Alpha 13C Calcite/CO2(aq)                    1.0107        10.641        10.641
 Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
@@ -24015,16 +24015,16 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.989      Charge balance
-                                       pe  =  -2.343      Adjusted to redox equilibrium
+                                       pe  =  -2.073      Adjusted to redox equilibrium
                         Activity of water  =   0.998
                  Ionic strength (mol/kgw)  =   7.138e-03
                        Mass of water (kg)  =   9.971e-01
                  Total alkalinity (eq/kg)  =   4.902e-03
                        Total CO2 (mol/kg)  =   5.840e-03
                          Temperature (°C)  =  25.00
-                  Electrical balance (eq)  =   3.424e-13
+                  Electrical balance (eq)  =   5.891e-13
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
-                               Iterations  = 109 (210 overall)
+                               Iterations  =  55
                                   Total H  = 1.110126e+02
                                   Total O  = 5.540996e+01
 
@@ -24036,15 +24036,15 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
    H3O+            1.111e-07   1.027e-07    -6.954    -6.989    -0.034      0.00
    OH-             1.063e-07   9.713e-08    -6.973    -7.013    -0.039     (0)  
    H2O             5.556e+01   9.980e-01     1.745    -0.001     0.000     18.07
-C(-4)         1.712e-16
-   CH4             1.712e-16   1.715e-16   -15.767   -15.766     0.001     (0)  
+C(-4)         1.170e-18
+   CH4             1.170e-18   1.172e-18   -17.932   -17.931     0.001     (0)  
 C(4)          5.840e-03
    HCO3-           4.703e-03   4.303e-03    -2.328    -2.366    -0.039     (0)  
    CO2             9.958e-04   9.974e-04    -3.002    -3.001     0.001     (0)  
    CaHCO3+         9.932e-05   9.111e-05    -4.003    -4.040    -0.037     (0)  
-   HCO2[18O]-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
    HC[18O]O2-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
+   HCO[18O]O-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
+   HCO2[18O]-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
    CaCO3           5.460e-06   5.469e-06    -5.263    -5.262     0.001     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CO3-2           2.801e-06   1.962e-06    -5.553    -5.707    -0.155     (0)  
@@ -24052,9 +24052,9 @@ C(4)          5.840e-03
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
+   HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HCO[18O]2-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HC[18O]2O-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
-   HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    CO2[18O]-2      1.677e-08   1.175e-08    -7.776    -7.930    -0.155     (0)  
 Ca            2.451e-03
    Ca+2            2.345e-03   1.659e-03    -2.630    -2.780    -0.150     (0)  
@@ -24062,50 +24062,50 @@ Ca            2.451e-03
    CaCO3           5.460e-06   5.469e-06    -5.263    -5.262     0.001     (0)  
    CaH[13C]O3+     1.111e-06   1.019e-06    -5.954    -5.992    -0.037     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    Ca[13C]O3       6.097e-08   6.107e-08    -7.215    -7.214     0.001     (0)  
    CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-H(0)          7.263e-13
-   H2              3.632e-13   3.638e-13   -12.440   -12.439     0.001     (0)  
+H(0)          2.089e-13
+   H2              1.044e-13   1.046e-13   -12.981   -12.980     0.001     (0)  
 O(0)          0.000e+00
-   O2              0.000e+00   0.000e+00   -67.504   -67.503     0.001     (0)  
-   O[18O]          0.000e+00   0.000e+00   -69.903   -69.902     0.001     (0)  
-[13C](-4)     1.898e-18
-   [13C]H4         1.898e-18   1.901e-18   -17.722   -17.721     0.001     (0)  
+   O2              0.000e+00   0.000e+00   -66.422   -66.421     0.001     (0)  
+   O[18O]          0.000e+00   0.000e+00   -68.821   -68.820     0.001     (0)  
+[13C](-4)     1.297e-20
+   [13C]H4         1.297e-20   1.299e-20   -19.887   -19.886     0.001     (0)  
 [13C](4)      6.520e-05
    H[13C]O3-       5.259e-05   4.811e-05    -4.279    -4.318    -0.039     (0)  
    [13C]O2         1.104e-05   1.106e-05    -4.957    -4.956     0.001     (0)  
    CaH[13C]O3+     1.111e-06   1.019e-06    -5.954    -5.992    -0.037     (0)  
-   H[13C]O2[18O]-   1.049e-07   9.599e-08    -6.979    -7.018    -0.039     (0)  
-   H[13C]O[18O]O-   1.049e-07   9.599e-08    -6.979    -7.018    -0.039     (0)  
    H[13C][18O]O2-   1.049e-07   9.599e-08    -6.979    -7.018    -0.039     (0)  
+   H[13C]O[18O]O-   1.049e-07   9.599e-08    -6.979    -7.018    -0.039     (0)  
+   H[13C]O2[18O]-   1.049e-07   9.599e-08    -6.979    -7.018    -0.039     (0)  
    Ca[13C]O3       6.097e-08   6.107e-08    -7.215    -7.214     0.001     (0)  
    [13C]O[18O]     4.590e-08   4.597e-08    -7.338    -7.337     0.001     (0)  
    [13C]O3-2       3.127e-08   2.191e-08    -7.505    -7.659    -0.155     (0)  
+   CaH[13C][18O]O2+   2.216e-09   2.033e-09    -8.654    -8.692    -0.037     (0)  
    CaH[13C]O2[18O]+   2.216e-09   2.033e-09    -8.654    -8.692    -0.037     (0)  
    CaH[13C]O[18O]O+   2.216e-09   2.033e-09    -8.654    -8.692    -0.037     (0)  
-   CaH[13C][18O]O2+   2.216e-09   2.033e-09    -8.654    -8.692    -0.037     (0)  
    Ca[13C]O2[18O]   3.649e-10   3.655e-10    -9.438    -9.437     0.001     (0)  
-   H[13C]O[18O]2-   2.093e-10   1.915e-10    -9.679    -9.718    -0.039     (0)  
-   H[13C][18O]2O-   2.093e-10   1.915e-10    -9.679    -9.718    -0.039     (0)  
    H[13C][18O]O[18O]-   2.093e-10   1.915e-10    -9.679    -9.718    -0.039     (0)  
+   H[13C][18O]2O-   2.093e-10   1.915e-10    -9.679    -9.718    -0.039     (0)  
+   H[13C]O[18O]2-   2.093e-10   1.915e-10    -9.679    -9.718    -0.039     (0)  
    [13C]O2[18O]-2   1.872e-10   1.311e-10    -9.728    -9.882    -0.155     (0)  
-[14C](-4)     1.510e-31
-   [14C]H4         1.510e-31   1.513e-31   -30.821   -30.820     0.001     (0)  
+[14C](-4)     1.033e-33
+   [14C]H4         1.033e-33   1.034e-33   -32.986   -32.985     0.001     (0)  
 [14C](4)      5.227e-18
    H[14C]O3-       4.222e-18   3.863e-18   -17.374   -17.413    -0.039     (0)  
    [14C]O2         8.786e-19   8.800e-19   -18.056   -18.056     0.001     (0)  
    CaH[14C]O3+     8.916e-20   8.179e-20   -19.050   -19.087    -0.037     (0)  
-   H[14C]O2[18O]-   8.424e-21   7.707e-21   -20.074   -20.113    -0.039     (0)  
-   H[14C]O[18O]O-   8.424e-21   7.707e-21   -20.074   -20.113    -0.039     (0)  
    H[14C][18O]O2-   8.424e-21   7.707e-21   -20.074   -20.113    -0.039     (0)  
+   H[14C]O[18O]O-   8.424e-21   7.707e-21   -20.074   -20.113    -0.039     (0)  
+   H[14C]O2[18O]-   8.424e-21   7.707e-21   -20.074   -20.113    -0.039     (0)  
    Ca[14C]O3       4.888e-21   4.896e-21   -20.311   -20.310     0.001     (0)  
    [14C]O[18O]     3.653e-21   3.659e-21   -20.437   -20.437     0.001     (0)  
    [14C]O3-2       2.507e-21   1.757e-21   -20.601   -20.755    -0.155     (0)  
    CaH[14C]O2[18O]+   1.779e-22   1.632e-22   -21.750   -21.787    -0.037     (0)  
-   CaH[14C]O[18O]O+   1.779e-22   1.632e-22   -21.750   -21.787    -0.037     (0)  
    CaH[14C][18O]O2+   1.779e-22   1.632e-22   -21.750   -21.787    -0.037     (0)  
+   CaH[14C]O[18O]O+   1.779e-22   1.632e-22   -21.750   -21.787    -0.037     (0)  
    Ca[14C]O2[18O]   2.926e-23   2.930e-23   -22.534   -22.533     0.001     (0)  
    H[14C]O[18O]2-   1.681e-23   1.538e-23   -22.774   -22.813    -0.039     (0)  
    H[14C][18O]2O-   1.681e-23   1.538e-23   -22.774   -22.813    -0.039     (0)  
@@ -24114,29 +24114,29 @@ O(0)          0.000e+00
 [18O](-2)     1.109e-01
    H2[18O]         1.108e-01   1.991e-03    -0.955    -2.701    -1.746     (0)  
    HCO2[18O]-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
    HC[18O]O2-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
+   HCO[18O]O-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
 [18O](0)      0.000e+00
-   O[18O]          0.000e+00   0.000e+00   -69.903   -69.902     0.001     (0)  
-   [18O]2          0.000e+00   0.000e+00   -72.904   -72.903     0.001     (0)  
+   O[18O]          0.000e+00   0.000e+00   -68.821   -68.820     0.001     (0)  
+   [18O]2          0.000e+00   0.000e+00   -71.822   -71.821     0.001     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
   [13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
-  [13C]H4(g)      -14.86    -17.72   -2.86  [13C]H4
+  [13C]H4(g)      -17.03    -19.89   -2.86  [13C]H4
   [13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
   [13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
   [14C][18O]2(g)  -21.95    -23.46   -1.50  [14C][18O]2
-  [14C]H4(g)      -27.96    -30.82   -2.86  [14C]H4
+  [14C]H4(g)      -30.13    -32.99   -2.86  [14C]H4
   [14C]O2(g)      -16.59    -18.06   -1.47  [14C]O2
   [14C]O[18O](g)  -18.97    -20.76   -1.79  [14C]O[18O]
-  [18O]2(g)       -70.61    -72.90   -2.29  [18O]2
+  [18O]2(g)       -69.53    -71.82   -2.29  [18O]2
   C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
   Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
   Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
@@ -24150,14 +24150,14 @@ O(0)          0.000e+00
   CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
   CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
   Calcite          -0.01     -8.49   -8.48  CaCO3
-  CH4(g)          -12.91    -15.77   -2.86  CH4
+  CH4(g)          -15.07    -17.93   -2.86  CH4
   CO2(g)           -1.53     -3.00   -1.47  CO2
   CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-  H2(g)            -9.29    -12.44   -3.15  H2
+  H2(g)            -9.83    -12.98   -3.15  H2
   H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
   H2O(g)           -1.51     -0.00    1.51  H2O
-  O2(g)           -64.61    -67.50   -2.89  O2
-  O[18O](g)       -67.31    -70.20   -2.89  O[18O]
+  O2(g)           -63.53    -66.42   -2.89  O2
+  O[18O](g)       -66.23    -69.12   -2.89  O[18O]
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -24181,12 +24181,6 @@ Beginning of batch-reaction calculations.
 
 Reaction step 1.
 
-WARNING: Maximum iterations exceeded, 100
-
-WARNING: Numerical method failed with this set of convergence parameters.
-
-WARNING: Trying reduced tolerance 1e-16 ...
-
 Using solution 1.	Solution after simulation 93.
 Using solid solution assemblage 1.	With [14C]
 Using reaction 1.	
@@ -24272,14 +24266,14 @@ Calcite                                     5.00e-04
 Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
 Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
 Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1   -6.5503e-12             0
+Alpha 18O HCO3-/H2O(l)                            1   -8.8818e-13             0
 Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
 Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1   -1.6092e-09             0
+Alpha 18O CO3-2/H2O(l)                            1   -1.5781e-09             0
 Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
 Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
-Alpha 13C CH4(aq)/CO2(aq)                         1    7.1054e-12             0
-Alpha 14C CH4(aq)/CO2(aq)                         1    1.1324e-11             0
+Alpha 13C CH4(aq)/CO2(aq)                         1   -1.9984e-12             0
+Alpha 14C CH4(aq)/CO2(aq)                         1   -8.2157e-12             0
 Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
 Alpha 13C Calcite/CO2(aq)                    1.0107        10.641        10.641
 Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
@@ -24297,16 +24291,16 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.989      Charge balance
-                                       pe  =  -2.346      Adjusted to redox equilibrium
+                                       pe  =  -2.109      Adjusted to redox equilibrium
                         Activity of water  =   0.998
                  Ionic strength (mol/kgw)  =   7.138e-03
                        Mass of water (kg)  =   9.971e-01
                  Total alkalinity (eq/kg)  =   4.902e-03
                        Total CO2 (mol/kg)  =   5.840e-03
                          Temperature (°C)  =  25.00
-                  Electrical balance (eq)  =   3.424e-13
+                  Electrical balance (eq)  =   5.891e-13
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
-                               Iterations  =  80 (181 overall)
+                               Iterations  =  64
                                   Total H  = 1.110126e+02
                                   Total O  = 5.540996e+01
 
@@ -24318,25 +24312,25 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
    H3O+            1.111e-07   1.027e-07    -6.954    -6.989    -0.034      0.00
    OH-             1.063e-07   9.713e-08    -6.973    -7.013    -0.039     (0)  
    H2O             5.556e+01   9.980e-01     1.745    -0.001     0.000     18.07
-C(-4)         1.806e-16
-   CH4             1.806e-16   1.809e-16   -15.743   -15.743     0.001     (0)  
+C(-4)         2.300e-18
+   CH4             2.300e-18   2.303e-18   -17.638   -17.638     0.001     (0)  
 C(4)          5.840e-03
    HCO3-           4.703e-03   4.303e-03    -2.328    -2.366    -0.039     (0)  
    CO2             9.958e-04   9.974e-04    -3.002    -3.001     0.001     (0)  
    CaHCO3+         9.932e-05   9.111e-05    -4.003    -4.040    -0.037     (0)  
-   HCO2[18O]-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
    HCO[18O]O-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
+   HCO2[18O]-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
    HC[18O]O2-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
    CaCO3           5.460e-06   5.469e-06    -5.263    -5.262     0.001     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CO3-2           2.801e-06   1.962e-06    -5.553    -5.707    -0.155     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
+   HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HCO[18O]2-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HC[18O]2O-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
-   HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    CO2[18O]-2      1.677e-08   1.175e-08    -7.776    -7.930    -0.155     (0)  
 Ca            2.451e-03
    Ca+2            2.345e-03   1.659e-03    -2.630    -2.780    -0.150     (0)  
@@ -24344,23 +24338,23 @@ Ca            2.451e-03
    CaCO3           5.460e-06   5.469e-06    -5.263    -5.262     0.001     (0)  
    CaH[13C]O3+     1.111e-06   1.019e-06    -5.954    -5.992    -0.037     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    Ca[13C]O3       6.097e-08   6.107e-08    -7.215    -7.214     0.001     (0)  
    CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-H(0)          7.361e-13
-   H2              3.681e-13   3.687e-13   -12.434   -12.433     0.001     (0)  
+H(0)          2.473e-13
+   H2              1.236e-13   1.238e-13   -12.908   -12.907     0.001     (0)  
 O(0)          0.000e+00
-   O2              0.000e+00   0.000e+00   -67.516   -67.515     0.001     (0)  
-   O[18O]          0.000e+00   0.000e+00   -69.915   -69.914     0.001     (0)  
-[13C](-4)     2.002e-18
-   [13C]H4         2.002e-18   2.005e-18   -17.699   -17.698     0.001     (0)  
+   O2              0.000e+00   0.000e+00   -66.568   -66.567     0.001     (0)  
+   O[18O]          0.000e+00   0.000e+00   -68.967   -68.966     0.001     (0)  
+[13C](-4)     2.549e-20
+   [13C]H4         2.549e-20   2.553e-20   -19.594   -19.593     0.001     (0)  
 [13C](4)      6.520e-05
    H[13C]O3-       5.259e-05   4.811e-05    -4.279    -4.318    -0.039     (0)  
    [13C]O2         1.104e-05   1.106e-05    -4.957    -4.956     0.001     (0)  
    CaH[13C]O3+     1.111e-06   1.019e-06    -5.954    -5.992    -0.037     (0)  
-   H[13C]O2[18O]-   1.049e-07   9.599e-08    -6.979    -7.018    -0.039     (0)  
    H[13C]O[18O]O-   1.049e-07   9.599e-08    -6.979    -7.018    -0.039     (0)  
+   H[13C]O2[18O]-   1.049e-07   9.599e-08    -6.979    -7.018    -0.039     (0)  
    H[13C][18O]O2-   1.049e-07   9.599e-08    -6.979    -7.018    -0.039     (0)  
    Ca[13C]O3       6.097e-08   6.107e-08    -7.215    -7.214     0.001     (0)  
    [13C]O[18O]     4.590e-08   4.597e-08    -7.338    -7.337     0.001     (0)  
@@ -24369,56 +24363,56 @@ O(0)          0.000e+00
    CaH[13C]O[18O]O+   2.216e-09   2.033e-09    -8.654    -8.692    -0.037     (0)  
    CaH[13C][18O]O2+   2.216e-09   2.033e-09    -8.654    -8.692    -0.037     (0)  
    Ca[13C]O2[18O]   3.649e-10   3.655e-10    -9.438    -9.437     0.001     (0)  
-   H[13C]O[18O]2-   2.093e-10   1.915e-10    -9.679    -9.718    -0.039     (0)  
-   H[13C][18O]2O-   2.093e-10   1.915e-10    -9.679    -9.718    -0.039     (0)  
    H[13C][18O]O[18O]-   2.093e-10   1.915e-10    -9.679    -9.718    -0.039     (0)  
+   H[13C][18O]2O-   2.093e-10   1.915e-10    -9.679    -9.718    -0.039     (0)  
+   H[13C]O[18O]2-   2.093e-10   1.915e-10    -9.679    -9.718    -0.039     (0)  
    [13C]O2[18O]-2   1.872e-10   1.311e-10    -9.728    -9.882    -0.155     (0)  
-[14C](-4)     1.468e-31
-   [14C]H4         1.468e-31   1.471e-31   -30.833   -30.833     0.001     (0)  
+[14C](-4)     1.869e-33
+   [14C]H4         1.869e-33   1.872e-33   -32.728   -32.728     0.001     (0)  
 [14C](4)      4.815e-18
    H[14C]O3-       3.890e-18   3.559e-18   -17.410   -17.449    -0.039     (0)  
    [14C]O2         8.094e-19   8.107e-19   -18.092   -18.091     0.001     (0)  
    CaH[14C]O3+     8.214e-20   7.535e-20   -19.085   -19.123    -0.037     (0)  
-   H[14C]O2[18O]-   7.761e-21   7.100e-21   -20.110   -20.149    -0.039     (0)  
-   H[14C]O[18O]O-   7.761e-21   7.100e-21   -20.110   -20.149    -0.039     (0)  
    H[14C][18O]O2-   7.761e-21   7.100e-21   -20.110   -20.149    -0.039     (0)  
+   H[14C]O[18O]O-   7.761e-21   7.100e-21   -20.110   -20.149    -0.039     (0)  
+   H[14C]O2[18O]-   7.761e-21   7.100e-21   -20.110   -20.149    -0.039     (0)  
    Ca[14C]O3       4.503e-21   4.510e-21   -20.347   -20.346     0.001     (0)  
    [14C]O[18O]     3.366e-21   3.371e-21   -20.473   -20.472     0.001     (0)  
    [14C]O3-2       2.310e-21   1.618e-21   -20.636   -20.791    -0.155     (0)  
    CaH[14C]O2[18O]+   1.639e-22   1.503e-22   -21.785   -21.823    -0.037     (0)  
-   CaH[14C]O[18O]O+   1.639e-22   1.503e-22   -21.785   -21.823    -0.037     (0)  
    CaH[14C][18O]O2+   1.639e-22   1.503e-22   -21.785   -21.823    -0.037     (0)  
+   CaH[14C]O[18O]O+   1.639e-22   1.503e-22   -21.785   -21.823    -0.037     (0)  
    Ca[14C]O2[18O]   2.695e-23   2.700e-23   -22.569   -22.569     0.001     (0)  
-   H[14C]O[18O]2-   1.548e-23   1.417e-23   -22.810   -22.849    -0.039     (0)  
    H[14C][18O]2O-   1.548e-23   1.417e-23   -22.810   -22.849    -0.039     (0)  
    H[14C][18O]O[18O]-   1.548e-23   1.417e-23   -22.810   -22.849    -0.039     (0)  
+   H[14C]O[18O]2-   1.548e-23   1.417e-23   -22.810   -22.849    -0.039     (0)  
    [14C]O2[18O]-2   1.383e-23   9.686e-24   -22.859   -23.014    -0.155     (0)  
 [18O](-2)     1.109e-01
    H2[18O]         1.108e-01   1.991e-03    -0.955    -2.701    -1.746     (0)  
    HCO2[18O]-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
    HC[18O]O2-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
+   HCO[18O]O-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
 [18O](0)      0.000e+00
-   O[18O]          0.000e+00   0.000e+00   -69.915   -69.914     0.001     (0)  
-   [18O]2          0.000e+00   0.000e+00   -72.916   -72.915     0.001     (0)  
+   O[18O]          0.000e+00   0.000e+00   -68.967   -68.966     0.001     (0)  
+   [18O]2          0.000e+00   0.000e+00   -71.968   -71.968     0.001     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
   [13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
-  [13C]H4(g)      -14.84    -17.70   -2.86  [13C]H4
+  [13C]H4(g)      -16.73    -19.59   -2.86  [13C]H4
   [13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
   [13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
   [14C][18O]2(g)  -21.99    -23.49   -1.50  [14C][18O]2
-  [14C]H4(g)      -27.97    -30.83   -2.86  [14C]H4
+  [14C]H4(g)      -29.87    -32.73   -2.86  [14C]H4
   [14C]O2(g)      -16.62    -18.09   -1.47  [14C]O2
   [14C]O[18O](g)  -19.00    -20.79   -1.79  [14C]O[18O]
-  [18O]2(g)       -70.62    -72.92   -2.29  [18O]2
+  [18O]2(g)       -69.68    -71.97   -2.29  [18O]2
   C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
   Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
   Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
@@ -24432,14 +24426,14 @@ O(0)          0.000e+00
   CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
   CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
   Calcite          -0.01     -8.49   -8.48  CaCO3
-  CH4(g)          -12.88    -15.74   -2.86  CH4
+  CH4(g)          -14.78    -17.64   -2.86  CH4
   CO2(g)           -1.53     -3.00   -1.47  CO2
   CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-  H2(g)            -9.28    -12.43   -3.15  H2
+  H2(g)            -9.76    -12.91   -3.15  H2
   H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
   H2O(g)           -1.51     -0.00    1.51  H2O
-  O2(g)           -64.62    -67.52   -2.89  O2
-  O[18O](g)       -67.32    -70.22   -2.89  O[18O]
+  O2(g)           -63.68    -66.57   -2.89  O2
+  O[18O](g)       -66.38    -69.27   -2.89  O[18O]
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -24463,12 +24457,6 @@ Beginning of batch-reaction calculations.
 
 Reaction step 1.
 
-WARNING: Maximum iterations exceeded, 100
-
-WARNING: Numerical method failed with this set of convergence parameters.
-
-WARNING: Trying reduced tolerance 1e-16 ...
-
 Using solution 1.	Solution after simulation 94.
 Using solid solution assemblage 1.	With [14C]
 Using reaction 1.	
@@ -24534,7 +24522,7 @@ Calcite                                     5.00e-04
      R(14C) CO2(aq)      	 7.48764e-16	       0.063677  pmc       
      R(18O) CO2(aq)      	 2.07917e-03	         36.889  permil    
      R(18O) HCO3-        	 1.99520e-03	        -4.9855  permil    
-     R(13C) HCO3-        	 1.11811e-02	       0.077218  permil    
+     R(13C) HCO3-        	 1.11811e-02	       0.077217  permil    
      R(14C) HCO3-        	 7.61849e-16	       0.064789  pmc       
      R(18O) CO3-2        	 1.99520e-03	        -4.9855  permil    
      R(13C) CO3-2        	 1.11650e-02	         -1.358  permil    
@@ -24554,14 +24542,14 @@ Calcite                                     5.00e-04
 Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
 Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
 Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1   -2.2204e-12             0
+Alpha 18O HCO3-/H2O(l)                            1    8.8818e-13             0
 Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
 Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1   -1.6176e-09             0
+Alpha 18O CO3-2/H2O(l)                            1    -1.653e-09             0
 Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
 Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
-Alpha 13C CH4(aq)/CO2(aq)                         1    3.9968e-12             0
-Alpha 14C CH4(aq)/CO2(aq)                         1   -1.1102e-13             0
+Alpha 13C CH4(aq)/CO2(aq)                         1    8.2157e-12             0
+Alpha 14C CH4(aq)/CO2(aq)                         1    8.4377e-12             0
 Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
 Alpha 13C Calcite/CO2(aq)                    1.0107        10.641        10.641
 Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
@@ -24579,16 +24567,16 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.989      Charge balance
-                                       pe  =  -2.344      Adjusted to redox equilibrium
+                                       pe  =  -2.118      Adjusted to redox equilibrium
                         Activity of water  =   0.998
                  Ionic strength (mol/kgw)  =   7.138e-03
                        Mass of water (kg)  =   9.971e-01
                  Total alkalinity (eq/kg)  =   4.902e-03
                        Total CO2 (mol/kg)  =   5.840e-03
                          Temperature (°C)  =  25.00
-                  Electrical balance (eq)  =   3.424e-13
+                  Electrical balance (eq)  =   5.891e-13
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
-                               Iterations  = 118 (219 overall)
+                               Iterations  =  97
                                   Total H  = 1.110126e+02
                                   Total O  = 5.540996e+01
 
@@ -24600,15 +24588,15 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
    H3O+            1.111e-07   1.027e-07    -6.954    -6.989    -0.034      0.00
    OH-             1.063e-07   9.713e-08    -6.973    -7.013    -0.039     (0)  
    H2O             5.556e+01   9.980e-01     1.745    -0.001     0.000     18.07
-C(-4)         1.741e-16
-   CH4             1.741e-16   1.743e-16   -15.759   -15.759     0.001     (0)  
+C(-4)         2.727e-18
+   CH4             2.727e-18   2.732e-18   -17.564   -17.564     0.001     (0)  
 C(4)          5.840e-03
    HCO3-           4.703e-03   4.303e-03    -2.328    -2.366    -0.039     (0)  
    CO2             9.958e-04   9.974e-04    -3.002    -3.001     0.001     (0)  
    CaHCO3+         9.932e-05   9.111e-05    -4.003    -4.040    -0.037     (0)  
    HCO2[18O]-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
    HC[18O]O2-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
+   HCO[18O]O-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
    CaCO3           5.460e-06   5.469e-06    -5.263    -5.262     0.001     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CO3-2           2.801e-06   1.962e-06    -5.553    -5.707    -0.155     (0)  
@@ -24616,9 +24604,9 @@ C(4)          5.840e-03
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
+   HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HCO[18O]2-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HC[18O]2O-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
-   HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    CO2[18O]-2      1.677e-08   1.175e-08    -7.776    -7.930    -0.155     (0)  
 Ca            2.451e-03
    Ca+2            2.345e-03   1.659e-03    -2.630    -2.780    -0.150     (0)  
@@ -24626,81 +24614,81 @@ Ca            2.451e-03
    CaCO3           5.460e-06   5.469e-06    -5.263    -5.262     0.001     (0)  
    CaH[13C]O3+     1.111e-06   1.019e-06    -5.954    -5.992    -0.037     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    Ca[13C]O3       6.097e-08   6.107e-08    -7.215    -7.214     0.001     (0)  
    CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-H(0)          7.294e-13
-   H2              3.647e-13   3.653e-13   -12.438   -12.437     0.001     (0)  
+H(0)          2.580e-13
+   H2              1.290e-13   1.292e-13   -12.889   -12.889     0.001     (0)  
 O(0)          0.000e+00
-   O2              0.000e+00   0.000e+00   -67.508   -67.507     0.001     (0)  
-   O[18O]          0.000e+00   0.000e+00   -69.907   -69.906     0.001     (0)  
-[13C](-4)     1.929e-18
-   [13C]H4         1.929e-18   1.933e-18   -17.715   -17.714     0.001     (0)  
+   O2              0.000e+00   0.000e+00   -66.605   -66.605     0.001     (0)  
+   O[18O]          0.000e+00   0.000e+00   -69.004   -69.004     0.001     (0)  
+[13C](-4)     3.023e-20
+   [13C]H4         3.023e-20   3.028e-20   -19.520   -19.519     0.001     (0)  
 [13C](4)      6.520e-05
    H[13C]O3-       5.259e-05   4.811e-05    -4.279    -4.318    -0.039     (0)  
    [13C]O2         1.104e-05   1.106e-05    -4.957    -4.956     0.001     (0)  
    CaH[13C]O3+     1.111e-06   1.019e-06    -5.954    -5.992    -0.037     (0)  
    H[13C]O2[18O]-   1.049e-07   9.599e-08    -6.979    -7.018    -0.039     (0)  
-   H[13C]O[18O]O-   1.049e-07   9.599e-08    -6.979    -7.018    -0.039     (0)  
    H[13C][18O]O2-   1.049e-07   9.599e-08    -6.979    -7.018    -0.039     (0)  
+   H[13C]O[18O]O-   1.049e-07   9.599e-08    -6.979    -7.018    -0.039     (0)  
    Ca[13C]O3       6.097e-08   6.107e-08    -7.215    -7.214     0.001     (0)  
    [13C]O[18O]     4.590e-08   4.597e-08    -7.338    -7.337     0.001     (0)  
    [13C]O3-2       3.127e-08   2.191e-08    -7.505    -7.659    -0.155     (0)  
-   CaH[13C]O2[18O]+   2.216e-09   2.033e-09    -8.654    -8.692    -0.037     (0)  
    CaH[13C]O[18O]O+   2.216e-09   2.033e-09    -8.654    -8.692    -0.037     (0)  
    CaH[13C][18O]O2+   2.216e-09   2.033e-09    -8.654    -8.692    -0.037     (0)  
+   CaH[13C]O2[18O]+   2.216e-09   2.033e-09    -8.654    -8.692    -0.037     (0)  
    Ca[13C]O2[18O]   3.649e-10   3.655e-10    -9.438    -9.437     0.001     (0)  
-   H[13C]O[18O]2-   2.093e-10   1.915e-10    -9.679    -9.718    -0.039     (0)  
-   H[13C][18O]2O-   2.093e-10   1.915e-10    -9.679    -9.718    -0.039     (0)  
    H[13C][18O]O[18O]-   2.093e-10   1.915e-10    -9.679    -9.718    -0.039     (0)  
+   H[13C][18O]2O-   2.093e-10   1.915e-10    -9.679    -9.718    -0.039     (0)  
+   H[13C]O[18O]2-   2.093e-10   1.915e-10    -9.679    -9.718    -0.039     (0)  
    [13C]O2[18O]-2   1.872e-10   1.311e-10    -9.728    -9.882    -0.155     (0)  
-[14C](-4)     1.303e-31
-   [14C]H4         1.303e-31   1.305e-31   -30.885   -30.884     0.001     (0)  
+[14C](-4)     2.042e-33
+   [14C]H4         2.042e-33   2.046e-33   -32.690   -32.689     0.001     (0)  
 [14C](4)      4.436e-18
    H[14C]O3-       3.583e-18   3.278e-18   -17.446   -17.484    -0.039     (0)  
    [14C]O2         7.456e-19   7.468e-19   -18.127   -18.127     0.001     (0)  
    CaH[14C]O3+     7.567e-20   6.941e-20   -19.121   -19.159    -0.037     (0)  
-   H[14C]O2[18O]-   7.149e-21   6.541e-21   -20.146   -20.184    -0.039     (0)  
-   H[14C]O[18O]O-   7.149e-21   6.541e-21   -20.146   -20.184    -0.039     (0)  
    H[14C][18O]O2-   7.149e-21   6.541e-21   -20.146   -20.184    -0.039     (0)  
+   H[14C]O[18O]O-   7.149e-21   6.541e-21   -20.146   -20.184    -0.039     (0)  
+   H[14C]O2[18O]-   7.149e-21   6.541e-21   -20.146   -20.184    -0.039     (0)  
    Ca[14C]O3       4.148e-21   4.155e-21   -20.382   -20.381     0.001     (0)  
    [14C]O[18O]     3.100e-21   3.106e-21   -20.509   -20.508     0.001     (0)  
    [14C]O3-2       2.128e-21   1.491e-21   -20.672   -20.827    -0.155     (0)  
    CaH[14C]O2[18O]+   1.510e-22   1.385e-22   -21.821   -21.859    -0.037     (0)  
-   CaH[14C]O[18O]O+   1.510e-22   1.385e-22   -21.821   -21.859    -0.037     (0)  
    CaH[14C][18O]O2+   1.510e-22   1.385e-22   -21.821   -21.859    -0.037     (0)  
+   CaH[14C]O[18O]O+   1.510e-22   1.385e-22   -21.821   -21.859    -0.037     (0)  
    Ca[14C]O2[18O]   2.483e-23   2.487e-23   -22.605   -22.604     0.001     (0)  
+   H[14C][18O]O[18O]-   1.426e-23   1.305e-23   -22.846   -22.884    -0.039     (0)  
    H[14C]O[18O]2-   1.426e-23   1.305e-23   -22.846   -22.884    -0.039     (0)  
    H[14C][18O]2O-   1.426e-23   1.305e-23   -22.846   -22.884    -0.039     (0)  
-   H[14C][18O]O[18O]-   1.426e-23   1.305e-23   -22.846   -22.884    -0.039     (0)  
    [14C]O2[18O]-2   1.274e-23   8.923e-24   -22.895   -23.049    -0.155     (0)  
 [18O](-2)     1.109e-01
    H2[18O]         1.108e-01   1.991e-03    -0.955    -2.701    -1.746     (0)  
    HCO2[18O]-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
    HC[18O]O2-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
+   HCO[18O]O-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
 [18O](0)      0.000e+00
-   O[18O]          0.000e+00   0.000e+00   -69.907   -69.906     0.001     (0)  
-   [18O]2          0.000e+00   0.000e+00   -72.908   -72.907     0.001     (0)  
+   O[18O]          0.000e+00   0.000e+00   -69.004   -69.004     0.001     (0)  
+   [18O]2          0.000e+00   0.000e+00   -72.005   -72.005     0.001     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
   [13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
-  [13C]H4(g)      -14.85    -17.71   -2.86  [13C]H4
+  [13C]H4(g)      -16.66    -19.52   -2.86  [13C]H4
   [13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
   [13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
   [14C][18O]2(g)  -22.02    -23.53   -1.50  [14C][18O]2
-  [14C]H4(g)      -28.02    -30.88   -2.86  [14C]H4
+  [14C]H4(g)      -29.83    -32.69   -2.86  [14C]H4
   [14C]O2(g)      -16.66    -18.13   -1.47  [14C]O2
   [14C]O[18O](g)  -19.04    -20.83   -1.79  [14C]O[18O]
-  [18O]2(g)       -70.62    -72.91   -2.29  [18O]2
+  [18O]2(g)       -69.71    -72.00   -2.29  [18O]2
   C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
   Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
   Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
@@ -24714,14 +24702,14 @@ O(0)          0.000e+00
   CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
   CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
   Calcite          -0.01     -8.49   -8.48  CaCO3
-  CH4(g)          -12.90    -15.76   -2.86  CH4
+  CH4(g)          -14.70    -17.56   -2.86  CH4
   CO2(g)           -1.53     -3.00   -1.47  CO2
   CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-  H2(g)            -9.29    -12.44   -3.15  H2
+  H2(g)            -9.74    -12.89   -3.15  H2
   H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
   H2O(g)           -1.51     -0.00    1.51  H2O
-  O2(g)           -64.61    -67.51   -2.89  O2
-  O[18O](g)       -67.31    -70.21   -2.89  O[18O]
+  O2(g)           -63.71    -66.60   -2.89  O2
+  O[18O](g)       -66.41    -69.30   -2.89  O[18O]
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -24836,14 +24824,14 @@ Calcite                                     5.00e-04
 Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
 Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
 Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1   -4.1078e-12             0
+Alpha 18O HCO3-/H2O(l)                            1   -3.2196e-12             0
 Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
 Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1   -1.5629e-09             0
+Alpha 18O CO3-2/H2O(l)                            1   -1.7333e-09             0
 Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
 Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
-Alpha 13C CH4(aq)/CO2(aq)                         1    2.6645e-12             0
-Alpha 14C CH4(aq)/CO2(aq)                         1    7.1054e-12             0
+Alpha 13C CH4(aq)/CO2(aq)                         1    8.8818e-12             0
+Alpha 14C CH4(aq)/CO2(aq)                         1    1.5321e-11             0
 Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
 Alpha 13C Calcite/CO2(aq)                    1.0107        10.641        10.641
 Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
@@ -24861,16 +24849,16 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.989      Charge balance
-                                       pe  =  -2.363      Adjusted to redox equilibrium
+                                       pe  =  -2.160      Adjusted to redox equilibrium
                         Activity of water  =   0.998
                  Ionic strength (mol/kgw)  =   7.138e-03
                        Mass of water (kg)  =   9.971e-01
                  Total alkalinity (eq/kg)  =   4.902e-03
                        Total CO2 (mol/kg)  =   5.840e-03
                          Temperature (°C)  =  25.00
-                  Electrical balance (eq)  =   3.424e-13
+                  Electrical balance (eq)  =   5.891e-13
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
-                               Iterations  =  99 (200 overall)
+                               Iterations  =  82 (183 overall)
                                   Total H  = 1.110126e+02
                                   Total O  = 5.540996e+01
 
@@ -24882,25 +24870,25 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
    H3O+            1.111e-07   1.027e-07    -6.954    -6.989    -0.034      0.00
    OH-             1.063e-07   9.713e-08    -6.973    -7.013    -0.039     (0)  
    H2O             5.556e+01   9.980e-01     1.745    -0.001     0.000     18.07
-C(-4)         2.476e-16
-   CH4             2.476e-16   2.480e-16   -15.606   -15.606     0.001     (0)  
+C(-4)         5.816e-18
+   CH4             5.816e-18   5.826e-18   -17.235   -17.235     0.001     (0)  
 C(4)          5.840e-03
    HCO3-           4.703e-03   4.303e-03    -2.328    -2.366    -0.039     (0)  
    CO2             9.958e-04   9.974e-04    -3.002    -3.001     0.001     (0)  
    CaHCO3+         9.932e-05   9.111e-05    -4.003    -4.040    -0.037     (0)  
-   HCO2[18O]-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
    HC[18O]O2-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
+   HCO[18O]O-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
+   HCO2[18O]-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
    CaCO3           5.460e-06   5.469e-06    -5.263    -5.262     0.001     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CO3-2           2.801e-06   1.962e-06    -5.553    -5.707    -0.155     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
+   HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HCO[18O]2-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HC[18O]2O-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
-   HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    CO2[18O]-2      1.677e-08   1.175e-08    -7.776    -7.930    -0.155     (0)  
 Ca            2.451e-03
    Ca+2            2.345e-03   1.659e-03    -2.630    -2.780    -0.150     (0)  
@@ -24908,50 +24896,50 @@ Ca            2.451e-03
    CaCO3           5.460e-06   5.469e-06    -5.263    -5.262     0.001     (0)  
    CaH[13C]O3+     1.111e-06   1.019e-06    -5.954    -5.992    -0.037     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    Ca[13C]O3       6.097e-08   6.107e-08    -7.215    -7.214     0.001     (0)  
    CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-H(0)          7.965e-13
-   H2              3.982e-13   3.989e-13   -12.400   -12.399     0.001     (0)  
+H(0)          3.118e-13
+   H2              1.559e-13   1.562e-13   -12.807   -12.806     0.001     (0)  
 O(0)          0.000e+00
-   O2              0.000e+00   0.000e+00   -67.584   -67.583     0.001     (0)  
-   O[18O]          0.000e+00   0.000e+00   -69.983   -69.982     0.001     (0)  
-[13C](-4)     2.744e-18
-   [13C]H4         2.744e-18   2.749e-18   -17.562   -17.561     0.001     (0)  
+   O2              0.000e+00   0.000e+00   -66.770   -66.769     0.001     (0)  
+   O[18O]          0.000e+00   0.000e+00   -69.169   -69.168     0.001     (0)  
+[13C](-4)     6.447e-20
+   [13C]H4         6.447e-20   6.458e-20   -19.191   -19.190     0.001     (0)  
 [13C](4)      6.520e-05
    H[13C]O3-       5.259e-05   4.811e-05    -4.279    -4.318    -0.039     (0)  
    [13C]O2         1.104e-05   1.106e-05    -4.957    -4.956     0.001     (0)  
    CaH[13C]O3+     1.111e-06   1.019e-06    -5.954    -5.992    -0.037     (0)  
-   H[13C]O2[18O]-   1.049e-07   9.599e-08    -6.979    -7.018    -0.039     (0)  
-   H[13C]O[18O]O-   1.049e-07   9.599e-08    -6.979    -7.018    -0.039     (0)  
    H[13C][18O]O2-   1.049e-07   9.599e-08    -6.979    -7.018    -0.039     (0)  
+   H[13C]O[18O]O-   1.049e-07   9.599e-08    -6.979    -7.018    -0.039     (0)  
+   H[13C]O2[18O]-   1.049e-07   9.599e-08    -6.979    -7.018    -0.039     (0)  
    Ca[13C]O3       6.097e-08   6.107e-08    -7.215    -7.214     0.001     (0)  
    [13C]O[18O]     4.590e-08   4.597e-08    -7.338    -7.337     0.001     (0)  
    [13C]O3-2       3.127e-08   2.191e-08    -7.505    -7.659    -0.155     (0)  
+   CaH[13C][18O]O2+   2.216e-09   2.033e-09    -8.654    -8.692    -0.037     (0)  
    CaH[13C]O2[18O]+   2.216e-09   2.033e-09    -8.654    -8.692    -0.037     (0)  
    CaH[13C]O[18O]O+   2.216e-09   2.033e-09    -8.654    -8.692    -0.037     (0)  
-   CaH[13C][18O]O2+   2.216e-09   2.033e-09    -8.654    -8.692    -0.037     (0)  
    Ca[13C]O2[18O]   3.649e-10   3.655e-10    -9.438    -9.437     0.001     (0)  
-   H[13C]O[18O]2-   2.093e-10   1.915e-10    -9.679    -9.718    -0.039     (0)  
-   H[13C][18O]2O-   2.093e-10   1.915e-10    -9.679    -9.718    -0.039     (0)  
    H[13C][18O]O[18O]-   2.093e-10   1.915e-10    -9.679    -9.718    -0.039     (0)  
+   H[13C][18O]2O-   2.093e-10   1.915e-10    -9.679    -9.718    -0.039     (0)  
+   H[13C]O[18O]2-   2.093e-10   1.915e-10    -9.679    -9.718    -0.039     (0)  
    [13C]O2[18O]-2   1.872e-10   1.311e-10    -9.728    -9.882    -0.155     (0)  
-[14C](-4)     1.708e-31
-   [14C]H4         1.708e-31   1.710e-31   -30.768   -30.767     0.001     (0)  
+[14C](-4)     4.012e-33
+   [14C]H4         4.012e-33   4.019e-33   -32.397   -32.396     0.001     (0)  
 [14C](4)      4.087e-18
    H[14C]O3-       3.301e-18   3.020e-18   -17.481   -17.520    -0.039     (0)  
    [14C]O2         6.869e-19   6.880e-19   -18.163   -18.162     0.001     (0)  
    CaH[14C]O3+     6.971e-20   6.394e-20   -19.157   -19.194    -0.037     (0)  
-   H[14C]O2[18O]-   6.586e-21   6.026e-21   -20.181   -20.220    -0.039     (0)  
-   H[14C]O[18O]O-   6.586e-21   6.026e-21   -20.181   -20.220    -0.039     (0)  
    H[14C][18O]O2-   6.586e-21   6.026e-21   -20.181   -20.220    -0.039     (0)  
+   H[14C]O[18O]O-   6.586e-21   6.026e-21   -20.181   -20.220    -0.039     (0)  
+   H[14C]O2[18O]-   6.586e-21   6.026e-21   -20.181   -20.220    -0.039     (0)  
    Ca[14C]O3       3.821e-21   3.828e-21   -20.418   -20.417     0.001     (0)  
    [14C]O[18O]     2.856e-21   2.861e-21   -20.544   -20.543     0.001     (0)  
    [14C]O3-2       1.960e-21   1.373e-21   -20.708   -20.862    -0.155     (0)  
    CaH[14C]O2[18O]+   1.391e-22   1.276e-22   -21.857   -21.894    -0.037     (0)  
-   CaH[14C]O[18O]O+   1.391e-22   1.276e-22   -21.857   -21.894    -0.037     (0)  
    CaH[14C][18O]O2+   1.391e-22   1.276e-22   -21.857   -21.894    -0.037     (0)  
+   CaH[14C]O[18O]O+   1.391e-22   1.276e-22   -21.857   -21.894    -0.037     (0)  
    Ca[14C]O2[18O]   2.287e-23   2.291e-23   -22.641   -22.640     0.001     (0)  
    H[14C]O[18O]2-   1.314e-23   1.202e-23   -22.881   -22.920    -0.039     (0)  
    H[14C][18O]2O-   1.314e-23   1.202e-23   -22.881   -22.920    -0.039     (0)  
@@ -24960,29 +24948,29 @@ O(0)          0.000e+00
 [18O](-2)     1.109e-01
    H2[18O]         1.108e-01   1.991e-03    -0.955    -2.701    -1.746     (0)  
    HCO2[18O]-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
    HC[18O]O2-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
+   HCO[18O]O-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
 [18O](0)      0.000e+00
-   O[18O]          0.000e+00   0.000e+00   -69.983   -69.982     0.001     (0)  
-   [18O]2          0.000e+00   0.000e+00   -72.984   -72.984     0.001     (0)  
+   O[18O]          0.000e+00   0.000e+00   -69.169   -69.168     0.001     (0)  
+   [18O]2          0.000e+00   0.000e+00   -72.170   -72.169     0.001     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
   [13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
-  [13C]H4(g)      -14.70    -17.56   -2.86  [13C]H4
+  [13C]H4(g)      -16.33    -19.19   -2.86  [13C]H4
   [13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
   [13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
   [14C][18O]2(g)  -22.06    -23.56   -1.50  [14C][18O]2
-  [14C]H4(g)      -27.91    -30.77   -2.86  [14C]H4
+  [14C]H4(g)      -29.54    -32.40   -2.86  [14C]H4
   [14C]O2(g)      -16.69    -18.16   -1.47  [14C]O2
   [14C]O[18O](g)  -19.08    -20.86   -1.79  [14C]O[18O]
-  [18O]2(g)       -70.69    -72.98   -2.29  [18O]2
+  [18O]2(g)       -69.88    -72.17   -2.29  [18O]2
   C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
   Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
   Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
@@ -24996,14 +24984,14 @@ O(0)          0.000e+00
   CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
   CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
   Calcite          -0.01     -8.49   -8.48  CaCO3
-  CH4(g)          -12.75    -15.61   -2.86  CH4
+  CH4(g)          -14.37    -17.23   -2.86  CH4
   CO2(g)           -1.53     -3.00   -1.47  CO2
   CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-  H2(g)            -9.25    -12.40   -3.15  H2
+  H2(g)            -9.66    -12.81   -3.15  H2
   H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
   H2O(g)           -1.51     -0.00    1.51  H2O
-  O2(g)           -64.69    -67.58   -2.89  O2
-  O[18O](g)       -67.39    -70.28   -2.89  O[18O]
+  O2(g)           -63.88    -66.77   -2.89  O2
+  O[18O](g)       -66.58    -69.47   -2.89  O[18O]
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -25027,6 +25015,12 @@ Beginning of batch-reaction calculations.
 
 Reaction step 1.
 
+WARNING: Maximum iterations exceeded, 100
+
+WARNING: Numerical method failed with this set of convergence parameters.
+
+WARNING: Trying reduced tolerance 1e-16 ...
+
 Using solution 1.	Solution after simulation 96.
 Using solid solution assemblage 1.	With [14C]
 Using reaction 1.	
@@ -25112,14 +25106,14 @@ Calcite                                     5.00e-04
 Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
 Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
 Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1   -1.3323e-12             0
+Alpha 18O HCO3-/H2O(l)                            1   -2.4425e-12             0
 Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
 Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1   -1.7717e-09             0
+Alpha 18O CO3-2/H2O(l)                            1   -1.6745e-09             0
 Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
 Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
-Alpha 13C CH4(aq)/CO2(aq)                         1   -5.9952e-12             0
-Alpha 14C CH4(aq)/CO2(aq)                         1   -4.2188e-12             0
+Alpha 13C CH4(aq)/CO2(aq)                         1   -1.0436e-11             0
+Alpha 14C CH4(aq)/CO2(aq)                         1   -1.8763e-11             0
 Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
 Alpha 13C Calcite/CO2(aq)                    1.0107        10.641        10.641
 Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
@@ -25137,16 +25131,16 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.989      Charge balance
-                                       pe  =  -2.357      Adjusted to redox equilibrium
+                                       pe  =  -2.144      Adjusted to redox equilibrium
                         Activity of water  =   0.998
                  Ionic strength (mol/kgw)  =   7.138e-03
                        Mass of water (kg)  =   9.971e-01
                  Total alkalinity (eq/kg)  =   4.902e-03
                        Total CO2 (mol/kg)  =   5.840e-03
                          Temperature (°C)  =  25.00
-                  Electrical balance (eq)  =   3.429e-13
+                  Electrical balance (eq)  =   5.891e-13
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
-                               Iterations  =  64
+                               Iterations  = 105 (206 overall)
                                   Total H  = 1.110126e+02
                                   Total O  = 5.540996e+01
 
@@ -25158,14 +25152,14 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
    H3O+            1.111e-07   1.027e-07    -6.954    -6.989    -0.034      0.00
    OH-             1.063e-07   9.713e-08    -6.973    -7.013    -0.039     (0)  
    H2O             5.556e+01   9.980e-01     1.745    -0.001     0.000     18.07
-C(-4)         2.213e-16
-   CH4             2.213e-16   2.217e-16   -15.655   -15.654     0.001     (0)  
+C(-4)         4.373e-18
+   CH4             4.373e-18   4.380e-18   -17.359   -17.359     0.001     (0)  
 C(4)          5.840e-03
    HCO3-           4.703e-03   4.303e-03    -2.328    -2.366    -0.039     (0)  
    CO2             9.958e-04   9.974e-04    -3.002    -3.001     0.001     (0)  
    CaHCO3+         9.932e-05   9.111e-05    -4.003    -4.040    -0.037     (0)  
-   HCO2[18O]-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
    HCO[18O]O-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
+   HCO2[18O]-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
    HC[18O]O2-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
    CaCO3           5.460e-06   5.469e-06    -5.263    -5.262     0.001     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
@@ -25174,9 +25168,9 @@ C(4)          5.840e-03
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
+   HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HCO[18O]2-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HC[18O]2O-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
-   HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    CO2[18O]-2      1.677e-08   1.175e-08    -7.776    -7.930    -0.155     (0)  
 Ca            2.451e-03
    Ca+2            2.345e-03   1.659e-03    -2.630    -2.780    -0.150     (0)  
@@ -25184,23 +25178,23 @@ Ca            2.451e-03
    CaCO3           5.460e-06   5.469e-06    -5.263    -5.262     0.001     (0)  
    CaH[13C]O3+     1.111e-06   1.019e-06    -5.954    -5.992    -0.037     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    Ca[13C]O3       6.097e-08   6.107e-08    -7.215    -7.214     0.001     (0)  
    CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-H(0)          7.745e-13
-   H2              3.872e-13   3.879e-13   -12.412   -12.411     0.001     (0)  
+H(0)          2.904e-13
+   H2              1.452e-13   1.454e-13   -12.838   -12.837     0.001     (0)  
 O(0)          0.000e+00
-   O2              0.000e+00   0.000e+00   -67.560   -67.559     0.001     (0)  
-   O[18O]          0.000e+00   0.000e+00   -69.959   -69.958     0.001     (0)  
-[13C](-4)     2.453e-18
-   [13C]H4         2.453e-18   2.457e-18   -17.610   -17.610     0.001     (0)  
+   O2              0.000e+00   0.000e+00   -66.708   -66.707     0.001     (0)  
+   O[18O]          0.000e+00   0.000e+00   -69.107   -69.106     0.001     (0)  
+[13C](-4)     4.847e-20
+   [13C]H4         4.847e-20   4.855e-20   -19.315   -19.314     0.001     (0)  
 [13C](4)      6.520e-05
    H[13C]O3-       5.259e-05   4.811e-05    -4.279    -4.318    -0.039     (0)  
    [13C]O2         1.104e-05   1.106e-05    -4.957    -4.956     0.001     (0)  
    CaH[13C]O3+     1.111e-06   1.019e-06    -5.954    -5.992    -0.037     (0)  
-   H[13C]O2[18O]-   1.049e-07   9.599e-08    -6.979    -7.018    -0.039     (0)  
    H[13C]O[18O]O-   1.049e-07   9.599e-08    -6.979    -7.018    -0.039     (0)  
+   H[13C]O2[18O]-   1.049e-07   9.599e-08    -6.979    -7.018    -0.039     (0)  
    H[13C][18O]O2-   1.049e-07   9.599e-08    -6.979    -7.018    -0.039     (0)  
    Ca[13C]O3       6.097e-08   6.107e-08    -7.215    -7.214     0.001     (0)  
    [13C]O[18O]     4.590e-08   4.597e-08    -7.338    -7.337     0.001     (0)  
@@ -25209,56 +25203,56 @@ O(0)          0.000e+00
    CaH[13C]O[18O]O+   2.216e-09   2.033e-09    -8.654    -8.692    -0.037     (0)  
    CaH[13C][18O]O2+   2.216e-09   2.033e-09    -8.654    -8.692    -0.037     (0)  
    Ca[13C]O2[18O]   3.649e-10   3.655e-10    -9.438    -9.437     0.001     (0)  
-   H[13C]O[18O]2-   2.093e-10   1.915e-10    -9.679    -9.718    -0.039     (0)  
-   H[13C][18O]2O-   2.093e-10   1.915e-10    -9.679    -9.718    -0.039     (0)  
    H[13C][18O]O[18O]-   2.093e-10   1.915e-10    -9.679    -9.718    -0.039     (0)  
+   H[13C][18O]2O-   2.093e-10   1.915e-10    -9.679    -9.718    -0.039     (0)  
+   H[13C]O[18O]2-   2.093e-10   1.915e-10    -9.679    -9.718    -0.039     (0)  
    [13C]O2[18O]-2   1.872e-10   1.311e-10    -9.728    -9.882    -0.155     (0)  
-[14C](-4)     1.406e-31
-   [14C]H4         1.406e-31   1.409e-31   -30.852   -30.851     0.001     (0)  
+[14C](-4)     2.779e-33
+   [14C]H4         2.779e-33   2.783e-33   -32.556   -32.555     0.001     (0)  
 [14C](4)      3.765e-18
    H[14C]O3-       3.041e-18   2.782e-18   -17.517   -17.556    -0.039     (0)  
    [14C]O2         6.328e-19   6.338e-19   -18.199   -18.198     0.001     (0)  
    CaH[14C]O3+     6.422e-20   5.891e-20   -19.192   -19.230    -0.037     (0)  
-   H[14C]O2[18O]-   6.067e-21   5.551e-21   -20.217   -20.256    -0.039     (0)  
-   H[14C]O[18O]O-   6.067e-21   5.551e-21   -20.217   -20.256    -0.039     (0)  
    H[14C][18O]O2-   6.067e-21   5.551e-21   -20.217   -20.256    -0.039     (0)  
+   H[14C]O[18O]O-   6.067e-21   5.551e-21   -20.217   -20.256    -0.039     (0)  
+   H[14C]O2[18O]-   6.067e-21   5.551e-21   -20.217   -20.256    -0.039     (0)  
    Ca[14C]O3       3.520e-21   3.526e-21   -20.453   -20.453     0.001     (0)  
    [14C]O[18O]     2.631e-21   2.636e-21   -20.580   -20.579     0.001     (0)  
    [14C]O3-2       1.806e-21   1.265e-21   -20.743   -20.898    -0.155     (0)  
    CaH[14C]O2[18O]+   1.281e-22   1.175e-22   -21.892   -21.930    -0.037     (0)  
-   CaH[14C]O[18O]O+   1.281e-22   1.175e-22   -21.892   -21.930    -0.037     (0)  
    CaH[14C][18O]O2+   1.281e-22   1.175e-22   -21.892   -21.930    -0.037     (0)  
+   CaH[14C]O[18O]O+   1.281e-22   1.175e-22   -21.892   -21.930    -0.037     (0)  
    Ca[14C]O2[18O]   2.107e-23   2.111e-23   -22.676   -22.676     0.001     (0)  
-   H[14C]O[18O]2-   1.211e-23   1.108e-23   -22.917   -22.956    -0.039     (0)  
    H[14C][18O]2O-   1.211e-23   1.108e-23   -22.917   -22.956    -0.039     (0)  
    H[14C][18O]O[18O]-   1.211e-23   1.108e-23   -22.917   -22.956    -0.039     (0)  
+   H[14C]O[18O]2-   1.211e-23   1.108e-23   -22.917   -22.956    -0.039     (0)  
    [14C]O2[18O]-2   1.081e-23   7.572e-24   -22.966   -23.121    -0.155     (0)  
 [18O](-2)     1.109e-01
    H2[18O]         1.108e-01   1.991e-03    -0.955    -2.701    -1.746     (0)  
    HCO2[18O]-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
    HC[18O]O2-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
+   HCO[18O]O-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
 [18O](0)      0.000e+00
-   O[18O]          0.000e+00   0.000e+00   -69.959   -69.958     0.001     (0)  
-   [18O]2          0.000e+00   0.000e+00   -72.960   -72.959     0.001     (0)  
+   O[18O]          0.000e+00   0.000e+00   -69.107   -69.106     0.001     (0)  
+   [18O]2          0.000e+00   0.000e+00   -72.108   -72.107     0.001     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
   [13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
-  [13C]H4(g)      -14.75    -17.61   -2.86  [13C]H4
+  [13C]H4(g)      -16.45    -19.31   -2.86  [13C]H4
   [13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
   [13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
   [14C][18O]2(g)  -22.09    -23.60   -1.50  [14C][18O]2
-  [14C]H4(g)      -27.99    -30.85   -2.86  [14C]H4
+  [14C]H4(g)      -29.70    -32.56   -2.86  [14C]H4
   [14C]O2(g)      -16.73    -18.20   -1.47  [14C]O2
   [14C]O[18O](g)  -19.11    -20.90   -1.79  [14C]O[18O]
-  [18O]2(g)       -70.67    -72.96   -2.29  [18O]2
+  [18O]2(g)       -69.82    -72.11   -2.29  [18O]2
   C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
   Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
   Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
@@ -25272,14 +25266,14 @@ O(0)          0.000e+00
   CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
   CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
   Calcite          -0.01     -8.49   -8.48  CaCO3
-  CH4(g)          -12.79    -15.65   -2.86  CH4
+  CH4(g)          -14.50    -17.36   -2.86  CH4
   CO2(g)           -1.53     -3.00   -1.47  CO2
   CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-  H2(g)            -9.26    -12.41   -3.15  H2
+  H2(g)            -9.69    -12.84   -3.15  H2
   H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
   H2O(g)           -1.51     -0.00    1.51  H2O
-  O2(g)           -64.67    -67.56   -2.89  O2
-  O[18O](g)       -67.37    -70.26   -2.89  O[18O]
+  O2(g)           -63.81    -66.71   -2.89  O2
+  O[18O](g)       -66.51    -69.41   -2.89  O[18O]
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -25388,14 +25382,14 @@ Calcite                                     5.00e-04
 Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
 Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
 Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1   -5.6621e-12             0
+Alpha 18O HCO3-/H2O(l)                            1    -4.774e-12             0
 Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
 Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1   -1.6959e-09             0
+Alpha 18O CO3-2/H2O(l)                            1   -1.8087e-09             0
 Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
 Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
-Alpha 13C CH4(aq)/CO2(aq)                         1    1.5321e-11             0
-Alpha 14C CH4(aq)/CO2(aq)                         1    9.1038e-12             0
+Alpha 13C CH4(aq)/CO2(aq)                         1    3.9968e-12             0
+Alpha 14C CH4(aq)/CO2(aq)                         1   -8.2157e-12             0
 Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
 Alpha 13C Calcite/CO2(aq)                    1.0107        10.641        10.641
 Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
@@ -25413,16 +25407,16 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.989      Charge balance
-                                       pe  =  -2.372      Adjusted to redox equilibrium
+                                       pe  =  -2.167      Adjusted to redox equilibrium
                         Activity of water  =   0.998
                  Ionic strength (mol/kgw)  =   7.138e-03
                        Mass of water (kg)  =   9.971e-01
                  Total alkalinity (eq/kg)  =   4.902e-03
                        Total CO2 (mol/kg)  =   5.840e-03
                          Temperature (°C)  =  25.00
-                  Electrical balance (eq)  =   3.429e-13
+                  Electrical balance (eq)  =   5.891e-13
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
-                               Iterations  =  60
+                               Iterations  =  98
                                   Total H  = 1.110126e+02
                                   Total O  = 5.540996e+01
 
@@ -25434,25 +25428,25 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
    H3O+            1.111e-07   1.027e-07    -6.954    -6.989    -0.034      0.00
    OH-             1.063e-07   9.713e-08    -6.973    -7.013    -0.039     (0)  
    H2O             5.556e+01   9.980e-01     1.745    -0.001     0.000     18.07
-C(-4)         2.914e-16
-   CH4             2.914e-16   2.918e-16   -15.536   -15.535     0.001     (0)  
+C(-4)         6.711e-18
+   CH4             6.711e-18   6.722e-18   -17.173   -17.172     0.001     (0)  
 C(4)          5.840e-03
    HCO3-           4.703e-03   4.303e-03    -2.328    -2.366    -0.039     (0)  
    CO2             9.958e-04   9.974e-04    -3.002    -3.001     0.001     (0)  
    CaHCO3+         9.932e-05   9.111e-05    -4.003    -4.040    -0.037     (0)  
    HCO2[18O]-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
    HC[18O]O2-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
+   HCO[18O]O-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
    CaCO3           5.460e-06   5.469e-06    -5.263    -5.262     0.001     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CO3-2           2.801e-06   1.962e-06    -5.553    -5.707    -0.155     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
+   HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HCO[18O]2-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HC[18O]2O-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
-   HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    CO2[18O]-2      1.677e-08   1.175e-08    -7.776    -7.930    -0.155     (0)  
 Ca            2.451e-03
    Ca+2            2.345e-03   1.659e-03    -2.630    -2.780    -0.150     (0)  
@@ -25460,81 +25454,81 @@ Ca            2.451e-03
    CaCO3           5.460e-06   5.469e-06    -5.263    -5.262     0.001     (0)  
    CaH[13C]O3+     1.111e-06   1.019e-06    -5.954    -5.992    -0.037     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    Ca[13C]O3       6.097e-08   6.107e-08    -7.215    -7.214     0.001     (0)  
    CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-H(0)          8.296e-13
-   H2              4.148e-13   4.155e-13   -12.382   -12.381     0.001     (0)  
+H(0)          3.232e-13
+   H2              1.616e-13   1.619e-13   -12.792   -12.791     0.001     (0)  
 O(0)          0.000e+00
-   O2              0.000e+00   0.000e+00   -67.620   -67.619     0.001     (0)  
-   O[18O]          0.000e+00   0.000e+00   -70.019   -70.018     0.001     (0)  
-[13C](-4)     3.230e-18
-   [13C]H4         3.230e-18   3.235e-18   -17.491   -17.490     0.001     (0)  
+   O2              0.000e+00   0.000e+00   -66.801   -66.800     0.001     (0)  
+   O[18O]          0.000e+00   0.000e+00   -69.200   -69.199     0.001     (0)  
+[13C](-4)     7.439e-20
+   [13C]H4         7.439e-20   7.451e-20   -19.128   -19.128     0.001     (0)  
 [13C](4)      6.520e-05
    H[13C]O3-       5.259e-05   4.811e-05    -4.279    -4.318    -0.039     (0)  
    [13C]O2         1.104e-05   1.106e-05    -4.957    -4.956     0.001     (0)  
    CaH[13C]O3+     1.111e-06   1.019e-06    -5.954    -5.992    -0.037     (0)  
    H[13C]O2[18O]-   1.049e-07   9.599e-08    -6.979    -7.018    -0.039     (0)  
-   H[13C]O[18O]O-   1.049e-07   9.599e-08    -6.979    -7.018    -0.039     (0)  
    H[13C][18O]O2-   1.049e-07   9.599e-08    -6.979    -7.018    -0.039     (0)  
+   H[13C]O[18O]O-   1.049e-07   9.599e-08    -6.979    -7.018    -0.039     (0)  
    Ca[13C]O3       6.097e-08   6.107e-08    -7.215    -7.214     0.001     (0)  
    [13C]O[18O]     4.590e-08   4.597e-08    -7.338    -7.337     0.001     (0)  
    [13C]O3-2       3.127e-08   2.191e-08    -7.505    -7.659    -0.155     (0)  
-   CaH[13C]O2[18O]+   2.216e-09   2.033e-09    -8.654    -8.692    -0.037     (0)  
    CaH[13C]O[18O]O+   2.216e-09   2.033e-09    -8.654    -8.692    -0.037     (0)  
    CaH[13C][18O]O2+   2.216e-09   2.033e-09    -8.654    -8.692    -0.037     (0)  
+   CaH[13C]O2[18O]+   2.216e-09   2.033e-09    -8.654    -8.692    -0.037     (0)  
    Ca[13C]O2[18O]   3.649e-10   3.655e-10    -9.438    -9.437     0.001     (0)  
-   H[13C]O[18O]2-   2.093e-10   1.915e-10    -9.679    -9.718    -0.039     (0)  
-   H[13C][18O]2O-   2.093e-10   1.915e-10    -9.679    -9.718    -0.039     (0)  
    H[13C][18O]O[18O]-   2.093e-10   1.915e-10    -9.679    -9.718    -0.039     (0)  
+   H[13C][18O]2O-   2.093e-10   1.915e-10    -9.679    -9.718    -0.039     (0)  
+   H[13C]O[18O]2-   2.093e-10   1.915e-10    -9.679    -9.718    -0.039     (0)  
    [13C]O2[18O]-2   1.872e-10   1.311e-10    -9.728    -9.882    -0.155     (0)  
-[14C](-4)     1.706e-31
-   [14C]H4         1.706e-31   1.708e-31   -30.768   -30.767     0.001     (0)  
+[14C](-4)     3.929e-33
+   [14C]H4         3.929e-33   3.935e-33   -32.406   -32.405     0.001     (0)  
 [14C](4)      3.468e-18
    H[14C]O3-       2.801e-18   2.563e-18   -17.553   -17.591    -0.039     (0)  
    [14C]O2         5.829e-19   5.839e-19   -18.234   -18.234     0.001     (0)  
    CaH[14C]O3+     5.916e-20   5.427e-20   -19.228   -19.265    -0.037     (0)  
-   H[14C]O2[18O]-   5.589e-21   5.114e-21   -20.253   -20.291    -0.039     (0)  
-   H[14C]O[18O]O-   5.589e-21   5.114e-21   -20.253   -20.291    -0.039     (0)  
    H[14C][18O]O2-   5.589e-21   5.114e-21   -20.253   -20.291    -0.039     (0)  
+   H[14C]O[18O]O-   5.589e-21   5.114e-21   -20.253   -20.291    -0.039     (0)  
+   H[14C]O2[18O]-   5.589e-21   5.114e-21   -20.253   -20.291    -0.039     (0)  
    Ca[14C]O3       3.243e-21   3.248e-21   -20.489   -20.488     0.001     (0)  
    [14C]O[18O]     2.424e-21   2.428e-21   -20.615   -20.615     0.001     (0)  
    [14C]O3-2       1.664e-21   1.165e-21   -20.779   -20.934    -0.155     (0)  
    CaH[14C]O2[18O]+   1.180e-22   1.083e-22   -21.928   -21.965    -0.037     (0)  
-   CaH[14C]O[18O]O+   1.180e-22   1.083e-22   -21.928   -21.965    -0.037     (0)  
    CaH[14C][18O]O2+   1.180e-22   1.083e-22   -21.928   -21.965    -0.037     (0)  
+   CaH[14C]O[18O]O+   1.180e-22   1.083e-22   -21.928   -21.965    -0.037     (0)  
    Ca[14C]O2[18O]   1.941e-23   1.944e-23   -22.712   -22.711     0.001     (0)  
+   H[14C][18O]O[18O]-   1.115e-23   1.020e-23   -22.953   -22.991    -0.039     (0)  
    H[14C]O[18O]2-   1.115e-23   1.020e-23   -22.953   -22.991    -0.039     (0)  
    H[14C][18O]2O-   1.115e-23   1.020e-23   -22.953   -22.991    -0.039     (0)  
-   H[14C][18O]O[18O]-   1.115e-23   1.020e-23   -22.953   -22.991    -0.039     (0)  
    [14C]O2[18O]-2   9.958e-24   6.976e-24   -23.002   -23.156    -0.155     (0)  
 [18O](-2)     1.109e-01
    H2[18O]         1.108e-01   1.991e-03    -0.955    -2.701    -1.746     (0)  
    HCO2[18O]-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
    HC[18O]O2-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
+   HCO[18O]O-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
 [18O](0)      0.000e+00
-   O[18O]          0.000e+00   0.000e+00   -70.019   -70.018     0.001     (0)  
-   [18O]2          0.000e+00   0.000e+00   -73.020   -73.019     0.001     (0)  
+   O[18O]          0.000e+00   0.000e+00   -69.200   -69.199     0.001     (0)  
+   [18O]2          0.000e+00   0.000e+00   -72.201   -72.200     0.001     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
   [13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
-  [13C]H4(g)      -14.63    -17.49   -2.86  [13C]H4
+  [13C]H4(g)      -16.27    -19.13   -2.86  [13C]H4
   [13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
   [13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
   [14C][18O]2(g)  -22.13    -23.63   -1.50  [14C][18O]2
-  [14C]H4(g)      -27.91    -30.77   -2.86  [14C]H4
+  [14C]H4(g)      -29.55    -32.41   -2.86  [14C]H4
   [14C]O2(g)      -16.77    -18.23   -1.47  [14C]O2
   [14C]O[18O](g)  -19.15    -20.93   -1.79  [14C]O[18O]
-  [18O]2(g)       -70.73    -73.02   -2.29  [18O]2
+  [18O]2(g)       -69.91    -72.20   -2.29  [18O]2
   C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
   Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
   Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
@@ -25548,14 +25542,14 @@ O(0)          0.000e+00
   CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
   CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
   Calcite          -0.01     -8.49   -8.48  CaCO3
-  CH4(g)          -12.67    -15.53   -2.86  CH4
+  CH4(g)          -14.31    -17.17   -2.86  CH4
   CO2(g)           -1.53     -3.00   -1.47  CO2
   CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-  H2(g)            -9.23    -12.38   -3.15  H2
+  H2(g)            -9.64    -12.79   -3.15  H2
   H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
   H2O(g)           -1.51     -0.00    1.51  H2O
-  O2(g)           -64.73    -67.62   -2.89  O2
-  O[18O](g)       -67.43    -70.32   -2.89  O[18O]
+  O2(g)           -63.91    -66.80   -2.89  O2
+  O[18O](g)       -66.61    -69.50   -2.89  O[18O]
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -25585,6 +25579,12 @@ WARNING: Numerical method failed with this set of convergence parameters.
 
 WARNING: Trying reduced tolerance 1e-16 ...
 
+WARNING: Maximum iterations exceeded, 200
+
+WARNING: Numerical method failed with this set of convergence parameters.
+
+WARNING: Trying increased tolerance 1e-14 ...
+
 Using solution 1.	Solution after simulation 98.
 Using solid solution assemblage 1.	With [14C]
 Using reaction 1.	
@@ -25670,14 +25670,14 @@ Calcite                                     5.00e-04
 Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
 Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
 Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1   -5.6621e-12             0
+Alpha 18O HCO3-/H2O(l)                            1   -3.4417e-12             0
 Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
 Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1   -1.6843e-09             0
+Alpha 18O CO3-2/H2O(l)                            1   -1.6593e-09             0
 Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
 Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
-Alpha 13C CH4(aq)/CO2(aq)                         1   -1.8874e-12             0
-Alpha 14C CH4(aq)/CO2(aq)                         1   -3.9968e-12             0
+Alpha 13C CH4(aq)/CO2(aq)                         1   -8.8818e-13             0
+Alpha 14C CH4(aq)/CO2(aq)                         1   -2.1427e-11             0
 Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
 Alpha 13C Calcite/CO2(aq)                    1.0107        10.641        10.641
 Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
@@ -25695,16 +25695,16 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.989      Charge balance
-                                       pe  =  -2.387      Adjusted to redox equilibrium
+                                       pe  =  -2.188      Adjusted to redox equilibrium
                         Activity of water  =   0.998
                  Ionic strength (mol/kgw)  =   7.138e-03
                        Mass of water (kg)  =   9.971e-01
                  Total alkalinity (eq/kg)  =   4.902e-03
                        Total CO2 (mol/kg)  =   5.840e-03
                          Temperature (°C)  =  25.00
-                  Electrical balance (eq)  =   3.431e-13
+                  Electrical balance (eq)  =   5.891e-13
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
-                               Iterations  =  57 (158 overall)
+                               Iterations  = 115 (417 overall)
                                   Total H  = 1.110126e+02
                                   Total O  = 5.540996e+01
 
@@ -25716,15 +25716,15 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
    H3O+            1.111e-07   1.027e-07    -6.954    -6.989    -0.034      0.00
    OH-             1.063e-07   9.713e-08    -6.973    -7.013    -0.039     (0)  
    H2O             5.556e+01   9.980e-01     1.745    -0.001     0.000     18.07
-C(-4)         3.806e-16
-   CH4             3.806e-16   3.812e-16   -15.420   -15.419     0.001     (0)  
+C(-4)         9.738e-18
+   CH4             9.738e-18   9.754e-18   -17.012   -17.011     0.001     (0)  
 C(4)          5.840e-03
    HCO3-           4.703e-03   4.303e-03    -2.328    -2.366    -0.039     (0)  
    CO2             9.958e-04   9.974e-04    -3.002    -3.001     0.001     (0)  
    CaHCO3+         9.932e-05   9.111e-05    -4.003    -4.040    -0.037     (0)  
-   HCO2[18O]-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
    HC[18O]O2-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
+   HCO[18O]O-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
+   HCO2[18O]-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
    CaCO3           5.460e-06   5.469e-06    -5.263    -5.262     0.001     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CO3-2           2.801e-06   1.962e-06    -5.553    -5.707    -0.155     (0)  
@@ -25732,9 +25732,9 @@ C(4)          5.840e-03
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
+   HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HCO[18O]2-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HC[18O]2O-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
-   HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    CO2[18O]-2      1.677e-08   1.175e-08    -7.776    -7.930    -0.155     (0)  
 Ca            2.451e-03
    Ca+2            2.345e-03   1.659e-03    -2.630    -2.780    -0.150     (0)  
@@ -25742,50 +25742,50 @@ Ca            2.451e-03
    CaCO3           5.460e-06   5.469e-06    -5.263    -5.262     0.001     (0)  
    CaH[13C]O3+     1.111e-06   1.019e-06    -5.954    -5.992    -0.037     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    Ca[13C]O3       6.097e-08   6.107e-08    -7.215    -7.214     0.001     (0)  
    CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-H(0)          8.869e-13
-   H2              4.435e-13   4.442e-13   -12.353   -12.352     0.001     (0)  
+H(0)          3.547e-13
+   H2              1.774e-13   1.777e-13   -12.751   -12.750     0.001     (0)  
 O(0)          0.000e+00
-   O2              0.000e+00   0.000e+00   -67.678   -67.677     0.001     (0)  
-   O[18O]          0.000e+00   0.000e+00   -70.077   -70.076     0.001     (0)  
-[13C](-4)     4.219e-18
-   [13C]H4         4.219e-18   4.226e-18   -17.375   -17.374     0.001     (0)  
+   O2              0.000e+00   0.000e+00   -66.882   -66.881     0.001     (0)  
+   O[18O]          0.000e+00   0.000e+00   -69.281   -69.280     0.001     (0)  
+[13C](-4)     1.079e-19
+   [13C]H4         1.079e-19   1.081e-19   -18.967   -18.966     0.001     (0)  
 [13C](4)      6.520e-05
    H[13C]O3-       5.259e-05   4.811e-05    -4.279    -4.318    -0.039     (0)  
    [13C]O2         1.104e-05   1.106e-05    -4.957    -4.956     0.001     (0)  
    CaH[13C]O3+     1.111e-06   1.019e-06    -5.954    -5.992    -0.037     (0)  
-   H[13C]O2[18O]-   1.049e-07   9.599e-08    -6.979    -7.018    -0.039     (0)  
-   H[13C]O[18O]O-   1.049e-07   9.599e-08    -6.979    -7.018    -0.039     (0)  
    H[13C][18O]O2-   1.049e-07   9.599e-08    -6.979    -7.018    -0.039     (0)  
+   H[13C]O[18O]O-   1.049e-07   9.599e-08    -6.979    -7.018    -0.039     (0)  
+   H[13C]O2[18O]-   1.049e-07   9.599e-08    -6.979    -7.018    -0.039     (0)  
    Ca[13C]O3       6.097e-08   6.107e-08    -7.215    -7.214     0.001     (0)  
    [13C]O[18O]     4.590e-08   4.598e-08    -7.338    -7.337     0.001     (0)  
    [13C]O3-2       3.127e-08   2.191e-08    -7.505    -7.659    -0.155     (0)  
+   CaH[13C][18O]O2+   2.216e-09   2.033e-09    -8.654    -8.692    -0.037     (0)  
    CaH[13C]O2[18O]+   2.216e-09   2.033e-09    -8.654    -8.692    -0.037     (0)  
    CaH[13C]O[18O]O+   2.216e-09   2.033e-09    -8.654    -8.692    -0.037     (0)  
-   CaH[13C][18O]O2+   2.216e-09   2.033e-09    -8.654    -8.692    -0.037     (0)  
    Ca[13C]O2[18O]   3.649e-10   3.655e-10    -9.438    -9.437     0.001     (0)  
-   H[13C]O[18O]2-   2.093e-10   1.915e-10    -9.679    -9.718    -0.039     (0)  
-   H[13C][18O]2O-   2.093e-10   1.915e-10    -9.679    -9.718    -0.039     (0)  
    H[13C][18O]O[18O]-   2.093e-10   1.915e-10    -9.679    -9.718    -0.039     (0)  
+   H[13C][18O]2O-   2.093e-10   1.915e-10    -9.679    -9.718    -0.039     (0)  
+   H[13C]O[18O]2-   2.093e-10   1.915e-10    -9.679    -9.718    -0.039     (0)  
    [13C]O2[18O]-2   1.872e-10   1.311e-10    -9.728    -9.882    -0.155     (0)  
-[14C](-4)     2.053e-31
-   [14C]H4         2.053e-31   2.056e-31   -30.688   -30.687     0.001     (0)  
+[14C](-4)     5.252e-33
+   [14C]H4         5.252e-33   5.260e-33   -32.280   -32.279     0.001     (0)  
 [14C](4)      3.195e-18
    H[14C]O3-       2.581e-18   2.361e-18   -17.588   -17.627    -0.039     (0)  
    [14C]O2         5.370e-19   5.379e-19   -18.270   -18.269     0.001     (0)  
    CaH[14C]O3+     5.450e-20   4.999e-20   -19.264   -19.301    -0.037     (0)  
-   H[14C]O2[18O]-   5.149e-21   4.711e-21   -20.288   -20.327    -0.039     (0)  
-   H[14C]O[18O]O-   5.149e-21   4.711e-21   -20.288   -20.327    -0.039     (0)  
    H[14C][18O]O2-   5.149e-21   4.711e-21   -20.288   -20.327    -0.039     (0)  
+   H[14C]O[18O]O-   5.149e-21   4.711e-21   -20.288   -20.327    -0.039     (0)  
+   H[14C]O2[18O]-   5.149e-21   4.711e-21   -20.288   -20.327    -0.039     (0)  
    Ca[14C]O3       2.988e-21   2.992e-21   -20.525   -20.524     0.001     (0)  
    [14C]O[18O]     2.233e-21   2.237e-21   -20.651   -20.650     0.001     (0)  
    [14C]O3-2       1.533e-21   1.074e-21   -20.815   -20.969    -0.155     (0)  
    CaH[14C]O2[18O]+   1.087e-22   9.974e-23   -21.964   -22.001    -0.037     (0)  
-   CaH[14C]O[18O]O+   1.087e-22   9.974e-23   -21.964   -22.001    -0.037     (0)  
    CaH[14C][18O]O2+   1.087e-22   9.974e-23   -21.964   -22.001    -0.037     (0)  
+   CaH[14C]O[18O]O+   1.087e-22   9.974e-23   -21.964   -22.001    -0.037     (0)  
    Ca[14C]O2[18O]   1.788e-23   1.791e-23   -22.748   -22.747     0.001     (0)  
    H[14C]O[18O]2-   1.027e-23   9.399e-24   -22.988   -23.027    -0.039     (0)  
    H[14C][18O]2O-   1.027e-23   9.399e-24   -22.988   -23.027    -0.039     (0)  
@@ -25794,29 +25794,29 @@ O(0)          0.000e+00
 [18O](-2)     1.109e-01
    H2[18O]         1.108e-01   1.991e-03    -0.955    -2.701    -1.746     (0)  
    HCO2[18O]-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
    HC[18O]O2-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
+   HCO[18O]O-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
 [18O](0)      0.000e+00
-   O[18O]          0.000e+00   0.000e+00   -70.077   -70.076     0.001     (0)  
-   [18O]2          0.000e+00   0.000e+00   -73.078   -73.077     0.001     (0)  
+   O[18O]          0.000e+00   0.000e+00   -69.281   -69.280     0.001     (0)  
+   [18O]2          0.000e+00   0.000e+00   -72.282   -72.281     0.001     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
   [13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
-  [13C]H4(g)      -14.51    -17.37   -2.86  [13C]H4
+  [13C]H4(g)      -16.11    -18.97   -2.86  [13C]H4
   [13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
   [13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
   [14C][18O]2(g)  -22.17    -23.67   -1.50  [14C][18O]2
-  [14C]H4(g)      -27.83    -30.69   -2.86  [14C]H4
+  [14C]H4(g)      -29.42    -32.28   -2.86  [14C]H4
   [14C]O2(g)      -16.80    -18.27   -1.47  [14C]O2
   [14C]O[18O](g)  -19.18    -20.97   -1.79  [14C]O[18O]
-  [18O]2(g)       -70.79    -73.08   -2.29  [18O]2
+  [18O]2(g)       -69.99    -72.28   -2.29  [18O]2
   C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
   Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
   Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
@@ -25830,14 +25830,14 @@ O(0)          0.000e+00
   CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
   CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
   Calcite          -0.01     -8.49   -8.48  CaCO3
-  CH4(g)          -12.56    -15.42   -2.86  CH4
+  CH4(g)          -14.15    -17.01   -2.86  CH4
   CO2(g)           -1.53     -3.00   -1.47  CO2
   CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-  H2(g)            -9.20    -12.35   -3.15  H2
+  H2(g)            -9.60    -12.75   -3.15  H2
   H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
   H2O(g)           -1.51     -0.00    1.51  H2O
-  O2(g)           -64.78    -67.68   -2.89  O2
-  O[18O](g)       -67.48    -70.38   -2.89  O[18O]
+  O2(g)           -63.99    -66.88   -2.89  O2
+  O[18O](g)       -66.69    -69.58   -2.89  O[18O]
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -25861,6 +25861,12 @@ Beginning of batch-reaction calculations.
 
 Reaction step 1.
 
+WARNING: Maximum iterations exceeded, 100
+
+WARNING: Numerical method failed with this set of convergence parameters.
+
+WARNING: Trying reduced tolerance 1e-16 ...
+
 Using solution 1.	Solution after simulation 99.
 Using solid solution assemblage 1.	With [14C]
 Using reaction 1.	
@@ -25946,14 +25952,14 @@ Calcite                                     5.00e-04
 Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
 Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
 Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1   -3.8858e-12             0
+Alpha 18O HCO3-/H2O(l)                            1    8.8818e-13             0
 Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
 Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1   -1.6285e-09             0
+Alpha 18O CO3-2/H2O(l)                            1   -1.5585e-09             0
 Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
 Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
-Alpha 13C CH4(aq)/CO2(aq)                         1    -4.996e-12             0
-Alpha 14C CH4(aq)/CO2(aq)                         1   -1.1324e-11             0
+Alpha 13C CH4(aq)/CO2(aq)                         1   -1.7764e-12             0
+Alpha 14C CH4(aq)/CO2(aq)                         1             0             0
 Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
 Alpha 13C Calcite/CO2(aq)                    1.0107        10.641        10.641
 Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
@@ -25971,16 +25977,16 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.989      Charge balance
-                                       pe  =  -2.397      Adjusted to redox equilibrium
+                                       pe  =  -2.243      Adjusted to redox equilibrium
                         Activity of water  =   0.998
                  Ionic strength (mol/kgw)  =   7.138e-03
                        Mass of water (kg)  =   9.971e-01
                  Total alkalinity (eq/kg)  =   4.902e-03
                        Total CO2 (mol/kg)  =   5.840e-03
                          Temperature (°C)  =  25.00
-                  Electrical balance (eq)  =   3.431e-13
+                  Electrical balance (eq)  =   5.891e-13
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
-                               Iterations  =  89
+                               Iterations  = 112 (213 overall)
                                   Total H  = 1.110126e+02
                                   Total O  = 5.540996e+01
 
@@ -25992,25 +25998,25 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
    H3O+            1.111e-07   1.027e-07    -6.954    -6.989    -0.034      0.00
    OH-             1.063e-07   9.713e-08    -6.973    -7.013    -0.039     (0)  
    H2O             5.556e+01   9.980e-01     1.745    -0.001     0.000     18.07
-C(-4)         4.625e-16
-   CH4             4.625e-16   4.633e-16   -15.335   -15.334     0.001     (0)  
+C(-4)         2.686e-17
+   CH4             2.686e-17   2.691e-17   -16.571   -16.570     0.001     (0)  
 C(4)          5.840e-03
    HCO3-           4.703e-03   4.303e-03    -2.328    -2.366    -0.039     (0)  
    CO2             9.958e-04   9.974e-04    -3.002    -3.001     0.001     (0)  
    CaHCO3+         9.932e-05   9.111e-05    -4.003    -4.040    -0.037     (0)  
-   HCO2[18O]-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
    HCO[18O]O-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
+   HCO2[18O]-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
    HC[18O]O2-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
    CaCO3           5.460e-06   5.469e-06    -5.263    -5.262     0.001     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CO3-2           2.801e-06   1.962e-06    -5.553    -5.707    -0.155     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
+   HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HCO[18O]2-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HC[18O]2O-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
-   HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    CO2[18O]-2      1.677e-08   1.175e-08    -7.776    -7.930    -0.155     (0)  
 Ca            2.451e-03
    Ca+2            2.345e-03   1.659e-03    -2.630    -2.780    -0.150     (0)  
@@ -26018,23 +26024,23 @@ Ca            2.451e-03
    CaCO3           5.460e-06   5.469e-06    -5.263    -5.262     0.001     (0)  
    CaH[13C]O3+     1.111e-06   1.019e-06    -5.954    -5.992    -0.037     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    Ca[13C]O3       6.097e-08   6.107e-08    -7.215    -7.214     0.001     (0)  
    CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-H(0)          9.312e-13
-   H2              4.656e-13   4.664e-13   -12.332   -12.331     0.001     (0)  
+H(0)          4.572e-13
+   H2              2.286e-13   2.290e-13   -12.641   -12.640     0.001     (0)  
 O(0)          0.000e+00
-   O2              0.000e+00   0.000e+00   -67.720   -67.719     0.001     (0)  
-   O[18O]          0.000e+00   0.000e+00   -70.119   -70.118     0.001     (0)  
-[13C](-4)     5.127e-18
-   [13C]H4         5.127e-18   5.135e-18   -17.290   -17.289     0.001     (0)  
+   O2              0.000e+00   0.000e+00   -67.102   -67.101     0.001     (0)  
+   O[18O]          0.000e+00   0.000e+00   -69.501   -69.500     0.001     (0)  
+[13C](-4)     2.978e-19
+   [13C]H4         2.978e-19   2.983e-19   -18.526   -18.525     0.001     (0)  
 [13C](4)      6.520e-05
    H[13C]O3-       5.259e-05   4.811e-05    -4.279    -4.318    -0.039     (0)  
    [13C]O2         1.104e-05   1.106e-05    -4.957    -4.956     0.001     (0)  
    CaH[13C]O3+     1.111e-06   1.019e-06    -5.954    -5.992    -0.037     (0)  
-   H[13C]O2[18O]-   1.049e-07   9.599e-08    -6.979    -7.018    -0.039     (0)  
    H[13C]O[18O]O-   1.049e-07   9.599e-08    -6.979    -7.018    -0.039     (0)  
+   H[13C]O2[18O]-   1.049e-07   9.599e-08    -6.979    -7.018    -0.039     (0)  
    H[13C][18O]O2-   1.049e-07   9.599e-08    -6.979    -7.018    -0.039     (0)  
    Ca[13C]O3       6.097e-08   6.107e-08    -7.215    -7.214     0.001     (0)  
    [13C]O[18O]     4.590e-08   4.598e-08    -7.338    -7.337     0.001     (0)  
@@ -26043,56 +26049,56 @@ O(0)          0.000e+00
    CaH[13C]O[18O]O+   2.216e-09   2.033e-09    -8.654    -8.692    -0.037     (0)  
    CaH[13C][18O]O2+   2.216e-09   2.033e-09    -8.654    -8.692    -0.037     (0)  
    Ca[13C]O2[18O]   3.649e-10   3.655e-10    -9.438    -9.437     0.001     (0)  
-   H[13C]O[18O]2-   2.094e-10   1.915e-10    -9.679    -9.718    -0.039     (0)  
-   H[13C][18O]2O-   2.094e-10   1.915e-10    -9.679    -9.718    -0.039     (0)  
    H[13C][18O]O[18O]-   2.094e-10   1.915e-10    -9.679    -9.718    -0.039     (0)  
+   H[13C][18O]2O-   2.094e-10   1.915e-10    -9.679    -9.718    -0.039     (0)  
+   H[13C]O[18O]2-   2.094e-10   1.915e-10    -9.679    -9.718    -0.039     (0)  
    [13C]O2[18O]-2   1.872e-10   1.311e-10    -9.728    -9.882    -0.155     (0)  
-[14C](-4)     2.298e-31
-   [14C]H4         2.298e-31   2.302e-31   -30.639   -30.638     0.001     (0)  
+[14C](-4)     1.335e-32
+   [14C]H4         1.335e-32   1.337e-32   -31.875   -31.874     0.001     (0)  
 [14C](4)      2.943e-18
    H[14C]O3-       2.377e-18   2.175e-18   -17.624   -17.663    -0.039     (0)  
    [14C]O2         4.947e-19   4.955e-19   -18.306   -18.305     0.001     (0)  
    CaH[14C]O3+     5.020e-20   4.605e-20   -19.299   -19.337    -0.037     (0)  
-   H[14C]O2[18O]-   4.744e-21   4.340e-21   -20.324   -20.363    -0.039     (0)  
-   H[14C]O[18O]O-   4.744e-21   4.340e-21   -20.324   -20.363    -0.039     (0)  
    H[14C][18O]O2-   4.744e-21   4.340e-21   -20.324   -20.363    -0.039     (0)  
+   H[14C]O[18O]O-   4.744e-21   4.340e-21   -20.324   -20.363    -0.039     (0)  
+   H[14C]O2[18O]-   4.744e-21   4.340e-21   -20.324   -20.363    -0.039     (0)  
    Ca[14C]O3       2.752e-21   2.757e-21   -20.560   -20.560     0.001     (0)  
    [14C]O[18O]     2.057e-21   2.061e-21   -20.687   -20.686     0.001     (0)  
    [14C]O3-2       1.412e-21   9.891e-22   -20.850   -21.005    -0.155     (0)  
    CaH[14C]O2[18O]+   1.002e-22   9.189e-23   -21.999   -22.037    -0.037     (0)  
-   CaH[14C]O[18O]O+   1.002e-22   9.189e-23   -21.999   -22.037    -0.037     (0)  
    CaH[14C][18O]O2+   1.002e-22   9.189e-23   -21.999   -22.037    -0.037     (0)  
+   CaH[14C]O[18O]O+   1.002e-22   9.189e-23   -21.999   -22.037    -0.037     (0)  
    Ca[14C]O2[18O]   1.647e-23   1.650e-23   -22.783   -22.782     0.001     (0)  
-   H[14C]O[18O]2-   9.464e-24   8.659e-24   -23.024   -23.063    -0.039     (0)  
    H[14C][18O]2O-   9.464e-24   8.659e-24   -23.024   -23.063    -0.039     (0)  
    H[14C][18O]O[18O]-   9.464e-24   8.659e-24   -23.024   -23.063    -0.039     (0)  
+   H[14C]O[18O]2-   9.464e-24   8.659e-24   -23.024   -23.063    -0.039     (0)  
    [14C]O2[18O]-2   8.451e-24   5.920e-24   -23.073   -23.228    -0.155     (0)  
 [18O](-2)     1.109e-01
    H2[18O]         1.108e-01   1.991e-03    -0.955    -2.701    -1.746     (0)  
    HCO2[18O]-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
    HC[18O]O2-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
+   HCO[18O]O-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
 [18O](0)      0.000e+00
-   O[18O]          0.000e+00   0.000e+00   -70.119   -70.118     0.001     (0)  
-   [18O]2          0.000e+00   0.000e+00   -73.120   -73.119     0.001     (0)  
+   O[18O]          0.000e+00   0.000e+00   -69.501   -69.500     0.001     (0)  
+   [18O]2          0.000e+00   0.000e+00   -72.502   -72.501     0.001     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
   [13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
-  [13C]H4(g)      -14.43    -17.29   -2.86  [13C]H4
+  [13C]H4(g)      -15.67    -18.53   -2.86  [13C]H4
   [13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
   [13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
   [14C][18O]2(g)  -22.20    -23.70   -1.50  [14C][18O]2
-  [14C]H4(g)      -27.78    -30.64   -2.86  [14C]H4
+  [14C]H4(g)      -29.01    -31.87   -2.86  [14C]H4
   [14C]O2(g)      -16.84    -18.30   -1.47  [14C]O2
   [14C]O[18O](g)  -19.22    -21.00   -1.79  [14C]O[18O]
-  [18O]2(g)       -70.83    -73.12   -2.29  [18O]2
+  [18O]2(g)       -70.21    -72.50   -2.29  [18O]2
   C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
   Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
   Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
@@ -26106,14 +26112,14 @@ O(0)          0.000e+00
   CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
   CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
   Calcite          -0.01     -8.49   -8.48  CaCO3
-  CH4(g)          -12.47    -15.33   -2.86  CH4
+  CH4(g)          -13.71    -16.57   -2.86  CH4
   CO2(g)           -1.53     -3.00   -1.47  CO2
   CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-  H2(g)            -9.18    -12.33   -3.15  H2
+  H2(g)            -9.49    -12.64   -3.15  H2
   H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
   H2O(g)           -1.51     -0.00    1.51  H2O
-  O2(g)           -64.83    -67.72   -2.89  O2
-  O[18O](g)       -67.53    -70.42   -2.89  O[18O]
+  O2(g)           -64.21    -67.10   -2.89  O2
+  O[18O](g)       -66.91    -69.80   -2.89  O[18O]
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -26137,12 +26143,6 @@ Beginning of batch-reaction calculations.
 
 Reaction step 1.
 
-WARNING: Maximum iterations exceeded, 100
-
-WARNING: Numerical method failed with this set of convergence parameters.
-
-WARNING: Trying reduced tolerance 1e-16 ...
-
 Using solution 1.	Solution after simulation 100.
 Using solid solution assemblage 1.	With [14C]
 Using reaction 1.	
@@ -26228,14 +26228,14 @@ Calcite                                     5.00e-04
 Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
 Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
 Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1   -4.5519e-12             0
+Alpha 18O HCO3-/H2O(l)                            1   -5.4401e-12             0
 Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
 Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1   -1.6439e-09             0
+Alpha 18O CO3-2/H2O(l)                            1   -1.6269e-09             0
 Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
 Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
-Alpha 13C CH4(aq)/CO2(aq)                         1    8.2157e-12             0
-Alpha 14C CH4(aq)/CO2(aq)                         1    1.6431e-11             0
+Alpha 13C CH4(aq)/CO2(aq)                         1   -8.1046e-12             0
+Alpha 14C CH4(aq)/CO2(aq)                         1   -5.9952e-12             0
 Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
 Alpha 13C Calcite/CO2(aq)                    1.0107        10.641        10.641
 Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
@@ -26253,16 +26253,16 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.989      Charge balance
-                                       pe  =  -2.397      Adjusted to redox equilibrium
+                                       pe  =  -2.244      Adjusted to redox equilibrium
                         Activity of water  =   0.998
                  Ionic strength (mol/kgw)  =   7.138e-03
                        Mass of water (kg)  =   9.971e-01
                  Total alkalinity (eq/kg)  =   4.902e-03
                        Total CO2 (mol/kg)  =   5.840e-03
                          Temperature (°C)  =  25.00
-                  Electrical balance (eq)  =   3.431e-13
+                  Electrical balance (eq)  =   5.891e-13
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
-                               Iterations  = 149 (250 overall)
+                               Iterations  =  63
                                   Total H  = 1.110126e+02
                                   Total O  = 5.540996e+01
 
@@ -26274,15 +26274,15 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
    H3O+            1.111e-07   1.027e-07    -6.954    -6.989    -0.034      0.00
    OH-             1.063e-07   9.713e-08    -6.973    -7.013    -0.039     (0)  
    H2O             5.556e+01   9.980e-01     1.745    -0.001     0.000     18.07
-C(-4)         4.613e-16
-   CH4             4.613e-16   4.621e-16   -15.336   -15.335     0.001     (0)  
+C(-4)         2.776e-17
+   CH4             2.776e-17   2.781e-17   -16.557   -16.556     0.001     (0)  
 C(4)          5.840e-03
    HCO3-           4.703e-03   4.303e-03    -2.328    -2.366    -0.039     (0)  
    CO2             9.958e-04   9.974e-04    -3.002    -3.001     0.001     (0)  
    CaHCO3+         9.932e-05   9.111e-05    -4.003    -4.040    -0.037     (0)  
    HCO2[18O]-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
    HC[18O]O2-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
+   HCO[18O]O-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
    CaCO3           5.460e-06   5.469e-06    -5.263    -5.262     0.001     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CO3-2           2.801e-06   1.962e-06    -5.553    -5.707    -0.155     (0)  
@@ -26290,9 +26290,9 @@ C(4)          5.840e-03
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
+   HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HCO[18O]2-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HC[18O]2O-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
-   HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    CO2[18O]-2      1.677e-08   1.175e-08    -7.776    -7.930    -0.155     (0)  
 Ca            2.451e-03
    Ca+2            2.345e-03   1.659e-03    -2.630    -2.780    -0.150     (0)  
@@ -26300,81 +26300,81 @@ Ca            2.451e-03
    CaCO3           5.460e-06   5.469e-06    -5.263    -5.262     0.001     (0)  
    CaH[13C]O3+     1.111e-06   1.019e-06    -5.954    -5.992    -0.037     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    Ca[13C]O3       6.097e-08   6.107e-08    -7.215    -7.214     0.001     (0)  
    CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-H(0)          9.306e-13
-   H2              4.653e-13   4.661e-13   -12.332   -12.332     0.001     (0)  
+H(0)          4.609e-13
+   H2              2.305e-13   2.308e-13   -12.637   -12.637     0.001     (0)  
 O(0)          0.000e+00
-   O2              0.000e+00   0.000e+00   -67.719   -67.719     0.001     (0)  
-   O[18O]          0.000e+00   0.000e+00   -70.118   -70.118     0.001     (0)  
-[13C](-4)     5.114e-18
-   [13C]H4         5.114e-18   5.122e-18   -17.291   -17.291     0.001     (0)  
+   O2              0.000e+00   0.000e+00   -67.109   -67.108     0.001     (0)  
+   O[18O]          0.000e+00   0.000e+00   -69.508   -69.507     0.001     (0)  
+[13C](-4)     3.077e-19
+   [13C]H4         3.077e-19   3.082e-19   -18.512   -18.511     0.001     (0)  
 [13C](4)      6.520e-05
    H[13C]O3-       5.259e-05   4.811e-05    -4.279    -4.318    -0.039     (0)  
    [13C]O2         1.104e-05   1.106e-05    -4.957    -4.956     0.001     (0)  
    CaH[13C]O3+     1.111e-06   1.019e-06    -5.954    -5.992    -0.037     (0)  
    H[13C]O2[18O]-   1.049e-07   9.599e-08    -6.979    -7.018    -0.039     (0)  
-   H[13C]O[18O]O-   1.049e-07   9.599e-08    -6.979    -7.018    -0.039     (0)  
    H[13C][18O]O2-   1.049e-07   9.599e-08    -6.979    -7.018    -0.039     (0)  
+   H[13C]O[18O]O-   1.049e-07   9.599e-08    -6.979    -7.018    -0.039     (0)  
    Ca[13C]O3       6.097e-08   6.107e-08    -7.215    -7.214     0.001     (0)  
    [13C]O[18O]     4.590e-08   4.598e-08    -7.338    -7.337     0.001     (0)  
    [13C]O3-2       3.127e-08   2.191e-08    -7.505    -7.659    -0.155     (0)  
-   CaH[13C]O2[18O]+   2.216e-09   2.033e-09    -8.654    -8.692    -0.037     (0)  
    CaH[13C]O[18O]O+   2.216e-09   2.033e-09    -8.654    -8.692    -0.037     (0)  
    CaH[13C][18O]O2+   2.216e-09   2.033e-09    -8.654    -8.692    -0.037     (0)  
+   CaH[13C]O2[18O]+   2.216e-09   2.033e-09    -8.654    -8.692    -0.037     (0)  
    Ca[13C]O2[18O]   3.649e-10   3.655e-10    -9.438    -9.437     0.001     (0)  
-   H[13C]O[18O]2-   2.094e-10   1.915e-10    -9.679    -9.718    -0.039     (0)  
-   H[13C][18O]2O-   2.094e-10   1.915e-10    -9.679    -9.718    -0.039     (0)  
    H[13C][18O]O[18O]-   2.094e-10   1.915e-10    -9.679    -9.718    -0.039     (0)  
+   H[13C][18O]2O-   2.094e-10   1.915e-10    -9.679    -9.718    -0.039     (0)  
+   H[13C]O[18O]2-   2.094e-10   1.915e-10    -9.679    -9.718    -0.039     (0)  
    [13C]O2[18O]-2   1.872e-10   1.311e-10    -9.728    -9.882    -0.155     (0)  
-[14C](-4)     2.111e-31
-   [14C]H4         2.111e-31   2.115e-31   -30.675   -30.675     0.001     (0)  
+[14C](-4)     1.270e-32
+   [14C]H4         1.270e-32   1.273e-32   -31.896   -31.895     0.001     (0)  
 [14C](4)      2.711e-18
    H[14C]O3-       2.190e-18   2.004e-18   -17.660   -17.698    -0.039     (0)  
    [14C]O2         4.557e-19   4.565e-19   -18.341   -18.341     0.001     (0)  
    CaH[14C]O3+     4.625e-20   4.243e-20   -19.335   -19.372    -0.037     (0)  
-   H[14C]O2[18O]-   4.370e-21   3.998e-21   -20.360   -20.398    -0.039     (0)  
-   H[14C]O[18O]O-   4.370e-21   3.998e-21   -20.360   -20.398    -0.039     (0)  
    H[14C][18O]O2-   4.370e-21   3.998e-21   -20.360   -20.398    -0.039     (0)  
+   H[14C]O[18O]O-   4.370e-21   3.998e-21   -20.360   -20.398    -0.039     (0)  
+   H[14C]O2[18O]-   4.370e-21   3.998e-21   -20.360   -20.398    -0.039     (0)  
    Ca[14C]O3       2.535e-21   2.540e-21   -20.596   -20.595     0.001     (0)  
    [14C]O[18O]     1.895e-21   1.898e-21   -20.722   -20.722     0.001     (0)  
    [14C]O3-2       1.301e-21   9.112e-22   -20.886   -21.040    -0.155     (0)  
    CaH[14C]O2[18O]+   9.228e-23   8.465e-23   -22.035   -22.072    -0.037     (0)  
-   CaH[14C]O[18O]O+   9.228e-23   8.465e-23   -22.035   -22.072    -0.037     (0)  
    CaH[14C][18O]O2+   9.228e-23   8.465e-23   -22.035   -22.072    -0.037     (0)  
+   CaH[14C]O[18O]O+   9.228e-23   8.465e-23   -22.035   -22.072    -0.037     (0)  
    Ca[14C]O2[18O]   1.518e-23   1.520e-23   -22.819   -22.818     0.001     (0)  
+   H[14C][18O]O[18O]-   8.719e-24   7.977e-24   -23.060   -23.098    -0.039     (0)  
    H[14C]O[18O]2-   8.719e-24   7.977e-24   -23.060   -23.098    -0.039     (0)  
    H[14C][18O]2O-   8.719e-24   7.977e-24   -23.060   -23.098    -0.039     (0)  
-   H[14C][18O]O[18O]-   8.719e-24   7.977e-24   -23.060   -23.098    -0.039     (0)  
    [14C]O2[18O]-2   7.785e-24   5.454e-24   -23.109   -23.263    -0.155     (0)  
 [18O](-2)     1.109e-01
    H2[18O]         1.108e-01   1.991e-03    -0.955    -2.701    -1.746     (0)  
    HCO2[18O]-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
    HC[18O]O2-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
+   HCO[18O]O-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
 [18O](0)      0.000e+00
-   O[18O]          0.000e+00   0.000e+00   -70.118   -70.118     0.001     (0)  
-   [18O]2          0.000e+00   0.000e+00   -73.119   -73.119     0.001     (0)  
+   O[18O]          0.000e+00   0.000e+00   -69.508   -69.507     0.001     (0)  
+   [18O]2          0.000e+00   0.000e+00   -72.509   -72.508     0.001     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
   [13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
-  [13C]H4(g)      -14.43    -17.29   -2.86  [13C]H4
+  [13C]H4(g)      -15.65    -18.51   -2.86  [13C]H4
   [13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
   [13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
   [14C][18O]2(g)  -22.24    -23.74   -1.50  [14C][18O]2
-  [14C]H4(g)      -27.81    -30.67   -2.86  [14C]H4
+  [14C]H4(g)      -29.04    -31.90   -2.86  [14C]H4
   [14C]O2(g)      -16.87    -18.34   -1.47  [14C]O2
   [14C]O[18O](g)  -19.25    -21.04   -1.79  [14C]O[18O]
-  [18O]2(g)       -70.83    -73.12   -2.29  [18O]2
+  [18O]2(g)       -70.22    -72.51   -2.29  [18O]2
   C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
   Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
   Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
@@ -26388,14 +26388,14 @@ O(0)          0.000e+00
   CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
   CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
   Calcite          -0.01     -8.49   -8.48  CaCO3
-  CH4(g)          -12.48    -15.34   -2.86  CH4
+  CH4(g)          -13.70    -16.56   -2.86  CH4
   CO2(g)           -1.53     -3.00   -1.47  CO2
   CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-  H2(g)            -9.18    -12.33   -3.15  H2
+  H2(g)            -9.49    -12.64   -3.15  H2
   H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
   H2O(g)           -1.51     -0.00    1.51  H2O
-  O2(g)           -64.83    -67.72   -2.89  O2
-  O[18O](g)       -67.53    -70.42   -2.89  O[18O]
+  O2(g)           -64.22    -67.11   -2.89  O2
+  O[18O](g)       -66.92    -69.81   -2.89  O[18O]
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -26510,14 +26510,14 @@ Calcite                                     5.00e-04
 Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
 Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
 Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1   -7.4385e-12             0
+Alpha 18O HCO3-/H2O(l)                            1   -2.5535e-12             0
 Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
 Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1   -1.6328e-09             0
+Alpha 18O CO3-2/H2O(l)                            1   -1.6813e-09             0
 Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
 Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
-Alpha 13C CH4(aq)/CO2(aq)                         1    -5.218e-12             0
-Alpha 14C CH4(aq)/CO2(aq)                         1   -2.9976e-12             0
+Alpha 13C CH4(aq)/CO2(aq)                         1   -1.2212e-12             0
+Alpha 14C CH4(aq)/CO2(aq)                         1     4.885e-12             0
 Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
 Alpha 13C Calcite/CO2(aq)                    1.0107        10.641        10.641
 Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
@@ -26535,16 +26535,16 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.989      Charge balance
-                                       pe  =  -2.411      Adjusted to redox equilibrium
+                                       pe  =  -2.273      Adjusted to redox equilibrium
                         Activity of water  =   0.998
                  Ionic strength (mol/kgw)  =   7.138e-03
                        Mass of water (kg)  =   9.971e-01
                  Total alkalinity (eq/kg)  =   4.902e-03
                        Total CO2 (mol/kg)  =   5.840e-03
                          Temperature (°C)  =  25.00
-                  Electrical balance (eq)  =   3.431e-13
+                  Electrical balance (eq)  =   5.891e-13
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
-                               Iterations  =  96 (197 overall)
+                               Iterations  = 115 (216 overall)
                                   Total H  = 1.110126e+02
                                   Total O  = 5.540996e+01
 
@@ -26556,25 +26556,25 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
    H3O+            1.111e-07   1.027e-07    -6.954    -6.989    -0.034      0.00
    OH-             1.063e-07   9.713e-08    -6.973    -7.013    -0.039     (0)  
    H2O             5.556e+01   9.980e-01     1.745    -0.001     0.000     18.07
-C(-4)         5.956e-16
-   CH4             5.956e-16   5.966e-16   -15.225   -15.224     0.001     (0)  
+C(-4)         4.735e-17
+   CH4             4.735e-17   4.743e-17   -16.325   -16.324     0.001     (0)  
 C(4)          5.840e-03
    HCO3-           4.703e-03   4.303e-03    -2.328    -2.366    -0.039     (0)  
    CO2             9.958e-04   9.974e-04    -3.002    -3.001     0.001     (0)  
    CaHCO3+         9.932e-05   9.111e-05    -4.003    -4.040    -0.037     (0)  
-   HCO2[18O]-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
    HC[18O]O2-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
+   HCO[18O]O-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
+   HCO2[18O]-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
    CaCO3           5.460e-06   5.469e-06    -5.263    -5.262     0.001     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CO3-2           2.801e-06   1.962e-06    -5.553    -5.707    -0.155     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
+   HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HCO[18O]2-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HC[18O]2O-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
-   HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    CO2[18O]-2      1.677e-08   1.175e-08    -7.776    -7.930    -0.155     (0)  
 Ca            2.451e-03
    Ca+2            2.345e-03   1.659e-03    -2.630    -2.780    -0.150     (0)  
@@ -26582,50 +26582,50 @@ Ca            2.451e-03
    CaCO3           5.460e-06   5.469e-06    -5.263    -5.262     0.001     (0)  
    CaH[13C]O3+     1.111e-06   1.019e-06    -5.954    -5.992    -0.037     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    Ca[13C]O3       6.097e-08   6.107e-08    -7.215    -7.214     0.001     (0)  
    CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-H(0)          9.920e-13
-   H2              4.960e-13   4.968e-13   -12.305   -12.304     0.001     (0)  
+H(0)          5.267e-13
+   H2              2.634e-13   2.638e-13   -12.579   -12.579     0.001     (0)  
 O(0)          0.000e+00
-   O2              0.000e+00   0.000e+00   -67.775   -67.774     0.001     (0)  
-   O[18O]          0.000e+00   0.000e+00   -70.174   -70.173     0.001     (0)  
-[13C](-4)     6.602e-18
-   [13C]H4         6.602e-18   6.613e-18   -17.180   -17.180     0.001     (0)  
+   O2              0.000e+00   0.000e+00   -67.225   -67.224     0.001     (0)  
+   O[18O]          0.000e+00   0.000e+00   -69.624   -69.623     0.001     (0)  
+[13C](-4)     5.248e-19
+   [13C]H4         5.248e-19   5.257e-19   -18.280   -18.279     0.001     (0)  
 [13C](4)      6.520e-05
    H[13C]O3-       5.259e-05   4.811e-05    -4.279    -4.318    -0.039     (0)  
    [13C]O2         1.104e-05   1.106e-05    -4.957    -4.956     0.001     (0)  
    CaH[13C]O3+     1.111e-06   1.019e-06    -5.954    -5.992    -0.037     (0)  
-   H[13C]O2[18O]-   1.049e-07   9.599e-08    -6.979    -7.018    -0.039     (0)  
-   H[13C]O[18O]O-   1.049e-07   9.599e-08    -6.979    -7.018    -0.039     (0)  
    H[13C][18O]O2-   1.049e-07   9.599e-08    -6.979    -7.018    -0.039     (0)  
+   H[13C]O[18O]O-   1.049e-07   9.599e-08    -6.979    -7.018    -0.039     (0)  
+   H[13C]O2[18O]-   1.049e-07   9.599e-08    -6.979    -7.018    -0.039     (0)  
    Ca[13C]O3       6.097e-08   6.107e-08    -7.215    -7.214     0.001     (0)  
    [13C]O[18O]     4.590e-08   4.598e-08    -7.338    -7.337     0.001     (0)  
    [13C]O3-2       3.127e-08   2.191e-08    -7.505    -7.659    -0.155     (0)  
+   CaH[13C][18O]O2+   2.216e-09   2.033e-09    -8.654    -8.692    -0.037     (0)  
    CaH[13C]O2[18O]+   2.216e-09   2.033e-09    -8.654    -8.692    -0.037     (0)  
    CaH[13C]O[18O]O+   2.216e-09   2.033e-09    -8.654    -8.692    -0.037     (0)  
-   CaH[13C][18O]O2+   2.216e-09   2.033e-09    -8.654    -8.692    -0.037     (0)  
    Ca[13C]O2[18O]   3.649e-10   3.655e-10    -9.438    -9.437     0.001     (0)  
-   H[13C]O[18O]2-   2.094e-10   1.915e-10    -9.679    -9.718    -0.039     (0)  
-   H[13C][18O]2O-   2.094e-10   1.915e-10    -9.679    -9.718    -0.039     (0)  
    H[13C][18O]O[18O]-   2.094e-10   1.915e-10    -9.679    -9.718    -0.039     (0)  
+   H[13C][18O]2O-   2.094e-10   1.915e-10    -9.679    -9.718    -0.039     (0)  
+   H[13C]O[18O]2-   2.094e-10   1.915e-10    -9.679    -9.718    -0.039     (0)  
    [13C]O2[18O]-2   1.872e-10   1.311e-10    -9.728    -9.882    -0.155     (0)  
-[14C](-4)     2.511e-31
-   [14C]H4         2.511e-31   2.515e-31   -30.600   -30.599     0.001     (0)  
+[14C](-4)     1.996e-32
+   [14C]H4         1.996e-32   2.000e-32   -31.700   -31.699     0.001     (0)  
 [14C](4)      2.498e-18
    H[14C]O3-       2.018e-18   1.846e-18   -17.695   -17.734    -0.039     (0)  
    [14C]O2         4.198e-19   4.205e-19   -18.377   -18.376     0.001     (0)  
    CaH[14C]O3+     4.261e-20   3.908e-20   -19.371   -19.408    -0.037     (0)  
-   H[14C]O2[18O]-   4.026e-21   3.683e-21   -20.395   -20.434    -0.039     (0)  
-   H[14C]O[18O]O-   4.026e-21   3.683e-21   -20.395   -20.434    -0.039     (0)  
    H[14C][18O]O2-   4.026e-21   3.683e-21   -20.395   -20.434    -0.039     (0)  
+   H[14C]O[18O]O-   4.026e-21   3.683e-21   -20.395   -20.434    -0.039     (0)  
+   H[14C]O2[18O]-   4.026e-21   3.683e-21   -20.395   -20.434    -0.039     (0)  
    Ca[14C]O3       2.336e-21   2.340e-21   -20.632   -20.631     0.001     (0)  
    [14C]O[18O]     1.746e-21   1.749e-21   -20.758   -20.757     0.001     (0)  
    [14C]O3-2       1.198e-21   8.394e-22   -20.921   -21.076    -0.155     (0)  
    CaH[14C]O2[18O]+   8.501e-23   7.798e-23   -22.071   -22.108    -0.037     (0)  
-   CaH[14C]O[18O]O+   8.501e-23   7.798e-23   -22.071   -22.108    -0.037     (0)  
    CaH[14C][18O]O2+   8.501e-23   7.798e-23   -22.071   -22.108    -0.037     (0)  
+   CaH[14C]O[18O]O+   8.501e-23   7.798e-23   -22.071   -22.108    -0.037     (0)  
    Ca[14C]O2[18O]   1.398e-23   1.400e-23   -22.854   -22.854     0.001     (0)  
    H[14C]O[18O]2-   8.032e-24   7.348e-24   -23.095   -23.134    -0.039     (0)  
    H[14C][18O]2O-   8.032e-24   7.348e-24   -23.095   -23.134    -0.039     (0)  
@@ -26634,29 +26634,29 @@ O(0)          0.000e+00
 [18O](-2)     1.109e-01
    H2[18O]         1.108e-01   1.991e-03    -0.955    -2.701    -1.746     (0)  
    HCO2[18O]-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
    HC[18O]O2-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
+   HCO[18O]O-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
 [18O](0)      0.000e+00
-   O[18O]          0.000e+00   0.000e+00   -70.174   -70.173     0.001     (0)  
-   [18O]2          0.000e+00   0.000e+00   -73.175   -73.174     0.001     (0)  
+   O[18O]          0.000e+00   0.000e+00   -69.624   -69.623     0.001     (0)  
+   [18O]2          0.000e+00   0.000e+00   -72.625   -72.624     0.001     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
   [13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
-  [13C]H4(g)      -14.32    -17.18   -2.86  [13C]H4
+  [13C]H4(g)      -15.42    -18.28   -2.86  [13C]H4
   [13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
   [13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
   [14C][18O]2(g)  -22.27    -23.78   -1.50  [14C][18O]2
-  [14C]H4(g)      -27.74    -30.60   -2.86  [14C]H4
+  [14C]H4(g)      -28.84    -31.70   -2.86  [14C]H4
   [14C]O2(g)      -16.91    -18.38   -1.47  [14C]O2
   [14C]O[18O](g)  -19.29    -21.08   -1.79  [14C]O[18O]
-  [18O]2(g)       -70.88    -73.17   -2.29  [18O]2
+  [18O]2(g)       -70.33    -72.62   -2.29  [18O]2
   C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
   Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
   Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
@@ -26670,14 +26670,14 @@ O(0)          0.000e+00
   CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
   CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
   Calcite          -0.01     -8.49   -8.48  CaCO3
-  CH4(g)          -12.36    -15.22   -2.86  CH4
+  CH4(g)          -13.46    -16.32   -2.86  CH4
   CO2(g)           -1.53     -3.00   -1.47  CO2
   CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-  H2(g)            -9.15    -12.30   -3.15  H2
+  H2(g)            -9.43    -12.58   -3.15  H2
   H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
   H2O(g)           -1.51     -0.00    1.51  H2O
-  O2(g)           -64.88    -67.77   -2.89  O2
-  O[18O](g)       -67.58    -70.47   -2.89  O[18O]
+  O2(g)           -64.33    -67.22   -2.89  O2
+  O[18O](g)       -67.03    -69.92   -2.89  O[18O]
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -26792,14 +26792,14 @@ Calcite                                     5.00e-04
 Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
 Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
 Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1    -4.996e-12             0
+Alpha 18O HCO3-/H2O(l)                            1    1.7764e-12             0
 Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
 Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1   -1.7261e-09             0
+Alpha 18O CO3-2/H2O(l)                            1    -1.635e-09             0
 Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
 Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
-Alpha 13C CH4(aq)/CO2(aq)                         1   -9.4369e-12             0
-Alpha 14C CH4(aq)/CO2(aq)                         1    3.1086e-12             0
+Alpha 13C CH4(aq)/CO2(aq)                         1    4.4409e-12             0
+Alpha 14C CH4(aq)/CO2(aq)                         1    1.0436e-11             0
 Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
 Alpha 13C Calcite/CO2(aq)                    1.0107        10.641        10.641
 Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
@@ -26817,16 +26817,16 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.989      Charge balance
-                                       pe  =  -2.436      Adjusted to redox equilibrium
+                                       pe  =  -2.309      Adjusted to redox equilibrium
                         Activity of water  =   0.998
                  Ionic strength (mol/kgw)  =   7.138e-03
                        Mass of water (kg)  =   9.971e-01
                  Total alkalinity (eq/kg)  =   4.902e-03
                        Total CO2 (mol/kg)  =   5.840e-03
                          Temperature (°C)  =  25.00
-                  Electrical balance (eq)  =   3.431e-13
+                  Electrical balance (eq)  =   5.891e-13
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
-                               Iterations  = 160 (261 overall)
+                               Iterations  =  75 (176 overall)
                                   Total H  = 1.110126e+02
                                   Total O  = 5.540996e+01
 
@@ -26838,14 +26838,14 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
    H3O+            1.111e-07   1.027e-07    -6.954    -6.989    -0.034      0.00
    OH-             1.063e-07   9.713e-08    -6.973    -7.013    -0.039     (0)  
    H2O             5.556e+01   9.980e-01     1.745    -0.001     0.000     18.07
-C(-4)         9.393e-16
-   CH4             9.393e-16   9.409e-16   -15.027   -15.026     0.001     (0)  
+C(-4)         9.146e-17
+   CH4             9.146e-17   9.161e-17   -16.039   -16.038     0.001     (0)  
 C(4)          5.840e-03
    HCO3-           4.703e-03   4.303e-03    -2.328    -2.366    -0.039     (0)  
    CO2             9.958e-04   9.974e-04    -3.002    -3.001     0.001     (0)  
    CaHCO3+         9.932e-05   9.111e-05    -4.003    -4.040    -0.037     (0)  
-   HCO2[18O]-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
    HCO[18O]O-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
+   HCO2[18O]-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
    HC[18O]O2-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
    CaCO3           5.460e-06   5.469e-06    -5.263    -5.262     0.001     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
@@ -26854,9 +26854,9 @@ C(4)          5.840e-03
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
+   HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HCO[18O]2-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HC[18O]2O-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
-   HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    CO2[18O]-2      1.677e-08   1.175e-08    -7.776    -7.930    -0.155     (0)  
 Ca            2.451e-03
    Ca+2            2.345e-03   1.659e-03    -2.630    -2.780    -0.150     (0)  
@@ -26864,23 +26864,23 @@ Ca            2.451e-03
    CaCO3           5.460e-06   5.469e-06    -5.263    -5.262     0.001     (0)  
    CaH[13C]O3+     1.111e-06   1.019e-06    -5.954    -5.992    -0.037     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    Ca[13C]O3       6.097e-08   6.107e-08    -7.215    -7.214     0.001     (0)  
    CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-H(0)          1.112e-12
-   H2              5.558e-13   5.567e-13   -12.255   -12.254     0.001     (0)  
+H(0)          6.210e-13
+   H2              3.105e-13   3.110e-13   -12.508   -12.507     0.001     (0)  
 O(0)          0.000e+00
-   O2              0.000e+00   0.000e+00   -67.874   -67.873     0.001     (0)  
-   O[18O]          0.000e+00   0.000e+00   -70.273   -70.272     0.001     (0)  
-[13C](-4)     1.041e-17
-   [13C]H4         1.041e-17   1.043e-17   -16.982   -16.982     0.001     (0)  
+   O2              0.000e+00   0.000e+00   -67.368   -67.367     0.001     (0)  
+   O[18O]          0.000e+00   0.000e+00   -69.767   -69.766     0.001     (0)  
+[13C](-4)     1.014e-18
+   [13C]H4         1.014e-18   1.015e-18   -17.994   -17.993     0.001     (0)  
 [13C](4)      6.520e-05
    H[13C]O3-       5.259e-05   4.811e-05    -4.279    -4.318    -0.039     (0)  
    [13C]O2         1.104e-05   1.106e-05    -4.957    -4.956     0.001     (0)  
    CaH[13C]O3+     1.111e-06   1.019e-06    -5.954    -5.992    -0.037     (0)  
-   H[13C]O2[18O]-   1.049e-07   9.599e-08    -6.979    -7.018    -0.039     (0)  
    H[13C]O[18O]O-   1.049e-07   9.599e-08    -6.979    -7.018    -0.039     (0)  
+   H[13C]O2[18O]-   1.049e-07   9.599e-08    -6.979    -7.018    -0.039     (0)  
    H[13C][18O]O2-   1.049e-07   9.599e-08    -6.979    -7.018    -0.039     (0)  
    Ca[13C]O3       6.097e-08   6.107e-08    -7.215    -7.214     0.001     (0)  
    [13C]O[18O]     4.590e-08   4.598e-08    -7.338    -7.337     0.001     (0)  
@@ -26889,56 +26889,56 @@ O(0)          0.000e+00
    CaH[13C]O[18O]O+   2.216e-09   2.033e-09    -8.654    -8.692    -0.037     (0)  
    CaH[13C][18O]O2+   2.216e-09   2.033e-09    -8.654    -8.692    -0.037     (0)  
    Ca[13C]O2[18O]   3.649e-10   3.655e-10    -9.438    -9.437     0.001     (0)  
-   H[13C]O[18O]2-   2.094e-10   1.915e-10    -9.679    -9.718    -0.039     (0)  
-   H[13C][18O]2O-   2.094e-10   1.915e-10    -9.679    -9.718    -0.039     (0)  
    H[13C][18O]O[18O]-   2.094e-10   1.915e-10    -9.679    -9.718    -0.039     (0)  
+   H[13C][18O]2O-   2.094e-10   1.915e-10    -9.679    -9.718    -0.039     (0)  
+   H[13C]O[18O]2-   2.094e-10   1.915e-10    -9.679    -9.718    -0.039     (0)  
    [13C]O2[18O]-2   1.872e-10   1.311e-10    -9.728    -9.882    -0.155     (0)  
-[14C](-4)     3.648e-31
-   [14C]H4         3.648e-31   3.654e-31   -30.438   -30.437     0.001     (0)  
+[14C](-4)     3.552e-32
+   [14C]H4         3.552e-32   3.558e-32   -31.449   -31.449     0.001     (0)  
 [14C](4)      2.301e-18
    H[14C]O3-       1.859e-18   1.701e-18   -17.731   -17.769    -0.039     (0)  
    [14C]O2         3.868e-19   3.874e-19   -18.413   -18.412     0.001     (0)  
    CaH[14C]O3+     3.925e-20   3.601e-20   -19.406   -19.444    -0.037     (0)  
-   H[14C]O2[18O]-   3.709e-21   3.393e-21   -20.431   -20.469    -0.039     (0)  
-   H[14C]O[18O]O-   3.709e-21   3.393e-21   -20.431   -20.469    -0.039     (0)  
    H[14C][18O]O2-   3.709e-21   3.393e-21   -20.431   -20.469    -0.039     (0)  
+   H[14C]O[18O]O-   3.709e-21   3.393e-21   -20.431   -20.469    -0.039     (0)  
+   H[14C]O2[18O]-   3.709e-21   3.393e-21   -20.431   -20.469    -0.039     (0)  
    Ca[14C]O3       2.152e-21   2.155e-21   -20.667   -20.666     0.001     (0)  
    [14C]O[18O]     1.608e-21   1.611e-21   -20.794   -20.793     0.001     (0)  
    [14C]O3-2       1.104e-21   7.733e-22   -20.957   -21.112    -0.155     (0)  
    CaH[14C]O2[18O]+   7.831e-23   7.184e-23   -22.106   -22.144    -0.037     (0)  
-   CaH[14C]O[18O]O+   7.831e-23   7.184e-23   -22.106   -22.144    -0.037     (0)  
    CaH[14C][18O]O2+   7.831e-23   7.184e-23   -22.106   -22.144    -0.037     (0)  
+   CaH[14C]O[18O]O+   7.831e-23   7.184e-23   -22.106   -22.144    -0.037     (0)  
    Ca[14C]O2[18O]   1.288e-23   1.290e-23   -22.890   -22.889     0.001     (0)  
-   H[14C]O[18O]2-   7.399e-24   6.769e-24   -23.131   -23.169    -0.039     (0)  
    H[14C][18O]2O-   7.399e-24   6.769e-24   -23.131   -23.169    -0.039     (0)  
    H[14C][18O]O[18O]-   7.399e-24   6.769e-24   -23.131   -23.169    -0.039     (0)  
+   H[14C]O[18O]2-   7.399e-24   6.769e-24   -23.131   -23.169    -0.039     (0)  
    [14C]O2[18O]-2   6.607e-24   4.628e-24   -23.180   -23.335    -0.155     (0)  
 [18O](-2)     1.109e-01
    H2[18O]         1.108e-01   1.991e-03    -0.955    -2.701    -1.746     (0)  
    HCO2[18O]-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
    HC[18O]O2-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
+   HCO[18O]O-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
 [18O](0)      0.000e+00
-   O[18O]          0.000e+00   0.000e+00   -70.273   -70.272     0.001     (0)  
-   [18O]2          0.000e+00   0.000e+00   -73.274   -73.273     0.001     (0)  
+   O[18O]          0.000e+00   0.000e+00   -69.767   -69.766     0.001     (0)  
+   [18O]2          0.000e+00   0.000e+00   -72.768   -72.767     0.001     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
   [13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
-  [13C]H4(g)      -14.12    -16.98   -2.86  [13C]H4
+  [13C]H4(g)      -15.13    -17.99   -2.86  [13C]H4
   [13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
   [13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
   [14C][18O]2(g)  -22.31    -23.81   -1.50  [14C][18O]2
-  [14C]H4(g)      -27.58    -30.44   -2.86  [14C]H4
+  [14C]H4(g)      -28.59    -31.45   -2.86  [14C]H4
   [14C]O2(g)      -16.94    -18.41   -1.47  [14C]O2
   [14C]O[18O](g)  -19.32    -21.11   -1.79  [14C]O[18O]
-  [18O]2(g)       -70.98    -73.27   -2.29  [18O]2
+  [18O]2(g)       -70.48    -72.77   -2.29  [18O]2
   C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
   Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
   Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
@@ -26952,14 +26952,14 @@ O(0)          0.000e+00
   CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
   CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
   Calcite          -0.01     -8.49   -8.48  CaCO3
-  CH4(g)          -12.17    -15.03   -2.86  CH4
+  CH4(g)          -13.18    -16.04   -2.86  CH4
   CO2(g)           -1.53     -3.00   -1.47  CO2
   CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-  H2(g)            -9.10    -12.25   -3.15  H2
+  H2(g)            -9.36    -12.51   -3.15  H2
   H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
   H2O(g)           -1.51     -0.00    1.51  H2O
-  O2(g)           -64.98    -67.87   -2.89  O2
-  O[18O](g)       -67.68    -70.57   -2.89  O[18O]
+  O2(g)           -64.47    -67.37   -2.89  O2
+  O[18O](g)       -67.17    -70.07   -2.89  O[18O]
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -27074,14 +27074,14 @@ Calcite                                     5.00e-04
 Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
 Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
 Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1    2.2204e-13             0
+Alpha 18O HCO3-/H2O(l)                            1   -6.9944e-12             0
 Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
 Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1   -1.6498e-09             0
+Alpha 18O CO3-2/H2O(l)                            1   -1.5581e-09             0
 Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
 Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
-Alpha 13C CH4(aq)/CO2(aq)                         1    3.9968e-12             0
-Alpha 14C CH4(aq)/CO2(aq)                         1   -1.0103e-11             0
+Alpha 13C CH4(aq)/CO2(aq)                         1    7.1054e-12             0
+Alpha 14C CH4(aq)/CO2(aq)                         1     1.954e-11             0
 Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
 Alpha 13C Calcite/CO2(aq)                    1.0107        10.641        10.641
 Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
@@ -27099,16 +27099,16 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.989      Charge balance
-                                       pe  =  -2.443      Adjusted to redox equilibrium
+                                       pe  =  -2.318      Adjusted to redox equilibrium
                         Activity of water  =   0.998
                  Ionic strength (mol/kgw)  =   7.138e-03
                        Mass of water (kg)  =   9.971e-01
                  Total alkalinity (eq/kg)  =   4.902e-03
                        Total CO2 (mol/kg)  =   5.840e-03
                          Temperature (°C)  =  25.00
-                  Electrical balance (eq)  =   3.431e-13
+                  Electrical balance (eq)  =   5.891e-13
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
-                               Iterations  = 115 (216 overall)
+                               Iterations  = 125 (226 overall)
                                   Total H  = 1.110126e+02
                                   Total O  = 5.540996e+01
 
@@ -27120,25 +27120,25 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
    H3O+            1.111e-07   1.027e-07    -6.954    -6.989    -0.034      0.00
    OH-             1.063e-07   9.713e-08    -6.973    -7.013    -0.039     (0)  
    H2O             5.556e+01   9.980e-01     1.745    -0.001     0.000     18.07
-C(-4)         1.078e-15
-   CH4             1.078e-15   1.079e-15   -14.968   -14.967     0.001     (0)  
+C(-4)         1.086e-16
+   CH4             1.086e-16   1.088e-16   -15.964   -15.964     0.001     (0)  
 C(4)          5.840e-03
    HCO3-           4.703e-03   4.303e-03    -2.328    -2.366    -0.039     (0)  
    CO2             9.958e-04   9.974e-04    -3.002    -3.001     0.001     (0)  
    CaHCO3+         9.932e-05   9.111e-05    -4.003    -4.040    -0.037     (0)  
    HCO2[18O]-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
    HC[18O]O2-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
+   HCO[18O]O-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
    CaCO3           5.460e-06   5.469e-06    -5.263    -5.262     0.001     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CO3-2           2.801e-06   1.962e-06    -5.553    -5.707    -0.155     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
+   HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HCO[18O]2-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HC[18O]2O-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
-   HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    CO2[18O]-2      1.677e-08   1.175e-08    -7.776    -7.930    -0.155     (0)  
 Ca            2.451e-03
    Ca+2            2.345e-03   1.659e-03    -2.630    -2.780    -0.150     (0)  
@@ -27146,81 +27146,81 @@ Ca            2.451e-03
    CaCO3           5.460e-06   5.469e-06    -5.263    -5.262     0.001     (0)  
    CaH[13C]O3+     1.111e-06   1.019e-06    -5.954    -5.992    -0.037     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    Ca[13C]O3       6.097e-08   6.107e-08    -7.215    -7.214     0.001     (0)  
    CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-H(0)          1.150e-12
-   H2              5.752e-13   5.762e-13   -12.240   -12.239     0.001     (0)  
+H(0)          6.482e-13
+   H2              3.241e-13   3.246e-13   -12.489   -12.489     0.001     (0)  
 O(0)          0.000e+00
-   O2              0.000e+00   0.000e+00   -67.904   -67.903     0.001     (0)  
-   O[18O]          0.000e+00   0.000e+00   -70.303   -70.302     0.001     (0)  
-[13C](-4)     1.194e-17
-   [13C]H4         1.194e-17   1.196e-17   -16.923   -16.922     0.001     (0)  
+   O2              0.000e+00   0.000e+00   -67.405   -67.405     0.001     (0)  
+   O[18O]          0.000e+00   0.000e+00   -69.804   -69.804     0.001     (0)  
+[13C](-4)     1.204e-18
+   [13C]H4         1.204e-18   1.206e-18   -17.920   -17.919     0.001     (0)  
 [13C](4)      6.520e-05
    H[13C]O3-       5.259e-05   4.811e-05    -4.279    -4.318    -0.039     (0)  
    [13C]O2         1.104e-05   1.106e-05    -4.957    -4.956     0.001     (0)  
    CaH[13C]O3+     1.111e-06   1.019e-06    -5.954    -5.992    -0.037     (0)  
    H[13C]O2[18O]-   1.049e-07   9.599e-08    -6.979    -7.018    -0.039     (0)  
-   H[13C]O[18O]O-   1.049e-07   9.599e-08    -6.979    -7.018    -0.039     (0)  
    H[13C][18O]O2-   1.049e-07   9.599e-08    -6.979    -7.018    -0.039     (0)  
+   H[13C]O[18O]O-   1.049e-07   9.599e-08    -6.979    -7.018    -0.039     (0)  
    Ca[13C]O3       6.097e-08   6.107e-08    -7.215    -7.214     0.001     (0)  
    [13C]O[18O]     4.590e-08   4.598e-08    -7.338    -7.337     0.001     (0)  
    [13C]O3-2       3.127e-08   2.191e-08    -7.505    -7.659    -0.155     (0)  
-   CaH[13C]O2[18O]+   2.216e-09   2.033e-09    -8.654    -8.692    -0.037     (0)  
    CaH[13C]O[18O]O+   2.216e-09   2.033e-09    -8.654    -8.692    -0.037     (0)  
    CaH[13C][18O]O2+   2.216e-09   2.033e-09    -8.654    -8.692    -0.037     (0)  
+   CaH[13C]O2[18O]+   2.216e-09   2.033e-09    -8.654    -8.692    -0.037     (0)  
    Ca[13C]O2[18O]   3.649e-10   3.655e-10    -9.438    -9.437     0.001     (0)  
-   H[13C]O[18O]2-   2.094e-10   1.915e-10    -9.679    -9.718    -0.039     (0)  
-   H[13C][18O]2O-   2.094e-10   1.915e-10    -9.679    -9.718    -0.039     (0)  
    H[13C][18O]O[18O]-   2.094e-10   1.915e-10    -9.679    -9.718    -0.039     (0)  
+   H[13C][18O]2O-   2.094e-10   1.915e-10    -9.679    -9.718    -0.039     (0)  
+   H[13C]O[18O]2-   2.094e-10   1.915e-10    -9.679    -9.718    -0.039     (0)  
    [13C]O2[18O]-2   1.872e-10   1.311e-10    -9.728    -9.882    -0.155     (0)  
-[14C](-4)     3.856e-31
-   [14C]H4         3.856e-31   3.862e-31   -30.414   -30.413     0.001     (0)  
+[14C](-4)     3.885e-32
+   [14C]H4         3.885e-32   3.891e-32   -31.411   -31.410     0.001     (0)  
 [14C](4)      2.120e-18
    H[14C]O3-       1.712e-18   1.567e-18   -17.766   -17.805    -0.039     (0)  
    [14C]O2         3.563e-19   3.569e-19   -18.448   -18.447     0.001     (0)  
    CaH[14C]O3+     3.616e-20   3.317e-20   -19.442   -19.479    -0.037     (0)  
-   H[14C]O2[18O]-   3.416e-21   3.126e-21   -20.466   -20.505    -0.039     (0)  
-   H[14C]O[18O]O-   3.416e-21   3.126e-21   -20.466   -20.505    -0.039     (0)  
    H[14C][18O]O2-   3.416e-21   3.126e-21   -20.466   -20.505    -0.039     (0)  
+   H[14C]O[18O]O-   3.416e-21   3.126e-21   -20.466   -20.505    -0.039     (0)  
+   H[14C]O2[18O]-   3.416e-21   3.126e-21   -20.466   -20.505    -0.039     (0)  
    Ca[14C]O3       1.982e-21   1.985e-21   -20.703   -20.702     0.001     (0)  
    [14C]O[18O]     1.482e-21   1.484e-21   -20.829   -20.829     0.001     (0)  
    [14C]O3-2       1.017e-21   7.124e-22   -20.993   -21.147    -0.155     (0)  
    CaH[14C]O2[18O]+   7.214e-23   6.618e-23   -22.142   -22.179    -0.037     (0)  
-   CaH[14C]O[18O]O+   7.214e-23   6.618e-23   -22.142   -22.179    -0.037     (0)  
    CaH[14C][18O]O2+   7.214e-23   6.618e-23   -22.142   -22.179    -0.037     (0)  
+   CaH[14C]O[18O]O+   7.214e-23   6.618e-23   -22.142   -22.179    -0.037     (0)  
    Ca[14C]O2[18O]   1.186e-23   1.188e-23   -22.926   -22.925     0.001     (0)  
+   H[14C][18O]O[18O]-   6.816e-24   6.236e-24   -23.166   -23.205    -0.039     (0)  
    H[14C]O[18O]2-   6.816e-24   6.236e-24   -23.166   -23.205    -0.039     (0)  
    H[14C][18O]2O-   6.816e-24   6.236e-24   -23.166   -23.205    -0.039     (0)  
-   H[14C][18O]O[18O]-   6.816e-24   6.236e-24   -23.166   -23.205    -0.039     (0)  
    [14C]O2[18O]-2   6.086e-24   4.264e-24   -23.216   -23.370    -0.155     (0)  
 [18O](-2)     1.109e-01
    H2[18O]         1.108e-01   1.991e-03    -0.955    -2.701    -1.746     (0)  
    HCO2[18O]-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
    HC[18O]O2-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
+   HCO[18O]O-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
 [18O](0)      0.000e+00
-   O[18O]          0.000e+00   0.000e+00   -70.303   -70.302     0.001     (0)  
-   [18O]2          0.000e+00   0.000e+00   -73.304   -73.303     0.001     (0)  
+   O[18O]          0.000e+00   0.000e+00   -69.804   -69.804     0.001     (0)  
+   [18O]2          0.000e+00   0.000e+00   -72.805   -72.805     0.001     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
   [13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
-  [13C]H4(g)      -14.06    -16.92   -2.86  [13C]H4
+  [13C]H4(g)      -15.06    -17.92   -2.86  [13C]H4
   [13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
   [13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
   [14C][18O]2(g)  -22.34    -23.85   -1.50  [14C][18O]2
-  [14C]H4(g)      -27.55    -30.41   -2.86  [14C]H4
+  [14C]H4(g)      -28.55    -31.41   -2.86  [14C]H4
   [14C]O2(g)      -16.98    -18.45   -1.47  [14C]O2
   [14C]O[18O](g)  -19.36    -21.15   -1.79  [14C]O[18O]
-  [18O]2(g)       -71.01    -73.30   -2.29  [18O]2
+  [18O]2(g)       -70.51    -72.80   -2.29  [18O]2
   C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
   Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
   Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
@@ -27234,14 +27234,14 @@ O(0)          0.000e+00
   CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
   CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
   Calcite          -0.01     -8.49   -8.48  CaCO3
-  CH4(g)          -12.11    -14.97   -2.86  CH4
+  CH4(g)          -13.10    -15.96   -2.86  CH4
   CO2(g)           -1.53     -3.00   -1.47  CO2
   CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-  H2(g)            -9.09    -12.24   -3.15  H2
+  H2(g)            -9.34    -12.49   -3.15  H2
   H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
   H2O(g)           -1.51     -0.00    1.51  H2O
-  O2(g)           -65.01    -67.90   -2.89  O2
-  O[18O](g)       -67.71    -70.60   -2.89  O[18O]
+  O2(g)           -64.51    -67.40   -2.89  O2
+  O[18O](g)       -67.21    -70.10   -2.89  O[18O]
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -27356,14 +27356,14 @@ Calcite                                     5.00e-04
 Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
 Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
 Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1   -5.8842e-12             0
+Alpha 18O HCO3-/H2O(l)                            1    -4.996e-12             0
 Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
 Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1   -1.6696e-09             0
+Alpha 18O CO3-2/H2O(l)                            1   -1.5767e-09             0
 Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
 Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
-Alpha 13C CH4(aq)/CO2(aq)                         1   -1.5321e-11             0
-Alpha 14C CH4(aq)/CO2(aq)                         1   -1.4988e-11             0
+Alpha 13C CH4(aq)/CO2(aq)                         1   -7.2164e-12             0
+Alpha 14C CH4(aq)/CO2(aq)                         1   -2.9976e-12             0
 Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
 Alpha 13C Calcite/CO2(aq)                    1.0107        10.641        10.641
 Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
@@ -27381,16 +27381,16 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.989      Charge balance
-                                       pe  =  -2.438      Adjusted to redox equilibrium
+                                       pe  =  -2.310      Adjusted to redox equilibrium
                         Activity of water  =   0.998
                  Ionic strength (mol/kgw)  =   7.138e-03
                        Mass of water (kg)  =   9.971e-01
                  Total alkalinity (eq/kg)  =   4.902e-03
                        Total CO2 (mol/kg)  =   5.840e-03
                          Temperature (°C)  =  25.00
-                  Electrical balance (eq)  =   3.431e-13
+                  Electrical balance (eq)  =   5.891e-13
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
-                               Iterations  = 110 (211 overall)
+                               Iterations  = 112 (213 overall)
                                   Total H  = 1.110126e+02
                                   Total O  = 5.540996e+01
 
@@ -27402,15 +27402,15 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
    H3O+            1.111e-07   1.027e-07    -6.954    -6.989    -0.034      0.00
    OH-             1.063e-07   9.713e-08    -6.973    -7.013    -0.039     (0)  
    H2O             5.556e+01   9.980e-01     1.745    -0.001     0.000     18.07
-C(-4)         9.892e-16
-   CH4             9.892e-16   9.908e-16   -15.005   -15.004     0.001     (0)  
+C(-4)         9.291e-17
+   CH4             9.291e-17   9.307e-17   -16.032   -16.031     0.001     (0)  
 C(4)          5.840e-03
    HCO3-           4.703e-03   4.303e-03    -2.328    -2.366    -0.039     (0)  
    CO2             9.958e-04   9.974e-04    -3.002    -3.001     0.001     (0)  
    CaHCO3+         9.932e-05   9.111e-05    -4.003    -4.040    -0.037     (0)  
-   HCO2[18O]-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
    HC[18O]O2-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
+   HCO[18O]O-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
+   HCO2[18O]-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
    CaCO3           5.460e-06   5.469e-06    -5.263    -5.262     0.001     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CO3-2           2.801e-06   1.962e-06    -5.553    -5.707    -0.155     (0)  
@@ -27418,9 +27418,9 @@ C(4)          5.840e-03
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
+   HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HCO[18O]2-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HC[18O]2O-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
-   HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    CO2[18O]-2      1.677e-08   1.175e-08    -7.776    -7.930    -0.155     (0)  
 Ca            2.451e-03
    Ca+2            2.345e-03   1.659e-03    -2.630    -2.780    -0.150     (0)  
@@ -27428,50 +27428,50 @@ Ca            2.451e-03
    CaCO3           5.460e-06   5.469e-06    -5.263    -5.262     0.001     (0)  
    CaH[13C]O3+     1.111e-06   1.019e-06    -5.954    -5.992    -0.037     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    Ca[13C]O3       6.097e-08   6.107e-08    -7.215    -7.214     0.001     (0)  
    CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-H(0)          1.126e-12
-   H2              5.631e-13   5.640e-13   -12.249   -12.249     0.001     (0)  
+H(0)          6.234e-13
+   H2              3.117e-13   3.122e-13   -12.506   -12.506     0.001     (0)  
 O(0)          0.000e+00
-   O2              0.000e+00   0.000e+00   -67.885   -67.884     0.001     (0)  
-   O[18O]          0.000e+00   0.000e+00   -70.284   -70.283     0.001     (0)  
-[13C](-4)     1.096e-17
-   [13C]H4         1.096e-17   1.098e-17   -16.960   -16.959     0.001     (0)  
+   O2              0.000e+00   0.000e+00   -67.371   -67.371     0.001     (0)  
+   O[18O]          0.000e+00   0.000e+00   -69.770   -69.770     0.001     (0)  
+[13C](-4)     1.030e-18
+   [13C]H4         1.030e-18   1.032e-18   -17.987   -17.986     0.001     (0)  
 [13C](4)      6.520e-05
    H[13C]O3-       5.259e-05   4.811e-05    -4.279    -4.318    -0.039     (0)  
    [13C]O2         1.104e-05   1.106e-05    -4.957    -4.956     0.001     (0)  
    CaH[13C]O3+     1.111e-06   1.019e-06    -5.954    -5.992    -0.037     (0)  
-   H[13C]O2[18O]-   1.049e-07   9.599e-08    -6.979    -7.018    -0.039     (0)  
-   H[13C]O[18O]O-   1.049e-07   9.599e-08    -6.979    -7.018    -0.039     (0)  
    H[13C][18O]O2-   1.049e-07   9.599e-08    -6.979    -7.018    -0.039     (0)  
+   H[13C]O[18O]O-   1.049e-07   9.599e-08    -6.979    -7.018    -0.039     (0)  
+   H[13C]O2[18O]-   1.049e-07   9.599e-08    -6.979    -7.018    -0.039     (0)  
    Ca[13C]O3       6.097e-08   6.107e-08    -7.215    -7.214     0.001     (0)  
    [13C]O[18O]     4.590e-08   4.598e-08    -7.338    -7.337     0.001     (0)  
    [13C]O3-2       3.127e-08   2.191e-08    -7.505    -7.659    -0.155     (0)  
+   CaH[13C][18O]O2+   2.216e-09   2.033e-09    -8.654    -8.692    -0.037     (0)  
    CaH[13C]O2[18O]+   2.216e-09   2.033e-09    -8.654    -8.692    -0.037     (0)  
    CaH[13C]O[18O]O+   2.216e-09   2.033e-09    -8.654    -8.692    -0.037     (0)  
-   CaH[13C][18O]O2+   2.216e-09   2.033e-09    -8.654    -8.692    -0.037     (0)  
    Ca[13C]O2[18O]   3.649e-10   3.655e-10    -9.438    -9.437     0.001     (0)  
-   H[13C]O[18O]2-   2.094e-10   1.915e-10    -9.679    -9.718    -0.039     (0)  
-   H[13C][18O]2O-   2.094e-10   1.915e-10    -9.679    -9.718    -0.039     (0)  
    H[13C][18O]O[18O]-   2.094e-10   1.915e-10    -9.679    -9.718    -0.039     (0)  
+   H[13C][18O]2O-   2.094e-10   1.915e-10    -9.679    -9.718    -0.039     (0)  
+   H[13C]O[18O]2-   2.094e-10   1.915e-10    -9.679    -9.718    -0.039     (0)  
    [13C]O2[18O]-2   1.872e-10   1.311e-10    -9.728    -9.882    -0.155     (0)  
-[14C](-4)     3.261e-31
-   [14C]H4         3.261e-31   3.266e-31   -30.487   -30.486     0.001     (0)  
+[14C](-4)     3.063e-32
+   [14C]H4         3.063e-32   3.068e-32   -31.514   -31.513     0.001     (0)  
 [14C](4)      1.953e-18
    H[14C]O3-       1.577e-18   1.443e-18   -17.802   -17.841    -0.039     (0)  
    [14C]O2         3.282e-19   3.288e-19   -18.484   -18.483     0.001     (0)  
    CaH[14C]O3+     3.331e-20   3.056e-20   -19.477   -19.515    -0.037     (0)  
-   H[14C]O2[18O]-   3.147e-21   2.879e-21   -20.502   -20.541    -0.039     (0)  
-   H[14C]O[18O]O-   3.147e-21   2.879e-21   -20.502   -20.541    -0.039     (0)  
    H[14C][18O]O2-   3.147e-21   2.879e-21   -20.502   -20.541    -0.039     (0)  
+   H[14C]O[18O]O-   3.147e-21   2.879e-21   -20.502   -20.541    -0.039     (0)  
+   H[14C]O2[18O]-   3.147e-21   2.879e-21   -20.502   -20.541    -0.039     (0)  
    Ca[14C]O3       1.826e-21   1.829e-21   -20.738   -20.738     0.001     (0)  
    [14C]O[18O]     1.365e-21   1.367e-21   -20.865   -20.864     0.001     (0)  
    [14C]O3-2       9.368e-22   6.562e-22   -21.028   -21.183    -0.155     (0)  
    CaH[14C]O2[18O]+   6.646e-23   6.097e-23   -22.177   -22.215    -0.037     (0)  
-   CaH[14C]O[18O]O+   6.646e-23   6.097e-23   -22.177   -22.215    -0.037     (0)  
    CaH[14C][18O]O2+   6.646e-23   6.097e-23   -22.177   -22.215    -0.037     (0)  
+   CaH[14C]O[18O]O+   6.646e-23   6.097e-23   -22.177   -22.215    -0.037     (0)  
    Ca[14C]O2[18O]   1.093e-23   1.095e-23   -22.961   -22.961     0.001     (0)  
    H[14C]O[18O]2-   6.280e-24   5.745e-24   -23.202   -23.241    -0.039     (0)  
    H[14C][18O]2O-   6.280e-24   5.745e-24   -23.202   -23.241    -0.039     (0)  
@@ -27480,29 +27480,29 @@ O(0)          0.000e+00
 [18O](-2)     1.109e-01
    H2[18O]         1.108e-01   1.991e-03    -0.955    -2.701    -1.746     (0)  
    HCO2[18O]-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
    HC[18O]O2-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
+   HCO[18O]O-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
 [18O](0)      0.000e+00
-   O[18O]          0.000e+00   0.000e+00   -70.284   -70.283     0.001     (0)  
-   [18O]2          0.000e+00   0.000e+00   -73.285   -73.284     0.001     (0)  
+   O[18O]          0.000e+00   0.000e+00   -69.770   -69.770     0.001     (0)  
+   [18O]2          0.000e+00   0.000e+00   -72.771   -72.771     0.001     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
   [13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
-  [13C]H4(g)      -14.10    -16.96   -2.86  [13C]H4
+  [13C]H4(g)      -15.13    -17.99   -2.86  [13C]H4
   [13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
   [13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
   [14C][18O]2(g)  -22.38    -23.88   -1.50  [14C][18O]2
-  [14C]H4(g)      -27.63    -30.49   -2.86  [14C]H4
+  [14C]H4(g)      -28.65    -31.51   -2.86  [14C]H4
   [14C]O2(g)      -17.01    -18.48   -1.47  [14C]O2
   [14C]O[18O](g)  -19.40    -21.18   -1.79  [14C]O[18O]
-  [18O]2(g)       -70.99    -73.28   -2.29  [18O]2
+  [18O]2(g)       -70.48    -72.77   -2.29  [18O]2
   C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
   Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
   Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
@@ -27516,14 +27516,14 @@ O(0)          0.000e+00
   CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
   CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
   Calcite          -0.01     -8.49   -8.48  CaCO3
-  CH4(g)          -12.14    -15.00   -2.86  CH4
+  CH4(g)          -13.17    -16.03   -2.86  CH4
   CO2(g)           -1.53     -3.00   -1.47  CO2
   CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-  H2(g)            -9.10    -12.25   -3.15  H2
+  H2(g)            -9.36    -12.51   -3.15  H2
   H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
   H2O(g)           -1.51     -0.00    1.51  H2O
-  O2(g)           -64.99    -67.88   -2.89  O2
-  O[18O](g)       -67.69    -70.58   -2.89  O[18O]
+  O2(g)           -64.48    -67.37   -2.89  O2
+  O[18O](g)       -67.18    -70.07   -2.89  O[18O]
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -27547,12 +27547,6 @@ Beginning of batch-reaction calculations.
 
 Reaction step 1.
 
-WARNING: Maximum iterations exceeded, 100
-
-WARNING: Numerical method failed with this set of convergence parameters.
-
-WARNING: Trying reduced tolerance 1e-16 ...
-
 Using solution 1.	Solution after simulation 105.
 Using solid solution assemblage 1.	With [14C]
 Using reaction 1.	
@@ -27638,14 +27632,14 @@ Calcite                                     5.00e-04
 Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
 Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
 Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1   -5.8842e-12             0
+Alpha 18O HCO3-/H2O(l)                            1   -2.7756e-12             0
 Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
 Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1   -1.6515e-09             0
+Alpha 18O CO3-2/H2O(l)                            1   -1.7619e-09             0
 Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
 Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
-Alpha 13C CH4(aq)/CO2(aq)                         1    4.2188e-12             0
-Alpha 14C CH4(aq)/CO2(aq)                         1   -1.2212e-11             0
+Alpha 13C CH4(aq)/CO2(aq)                         1     9.992e-12             0
+Alpha 14C CH4(aq)/CO2(aq)                         1     1.843e-11             0
 Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
 Alpha 13C Calcite/CO2(aq)                    1.0107        10.641        10.641
 Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
@@ -27663,16 +27657,16 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.989      Charge balance
-                                       pe  =  -2.448      Adjusted to redox equilibrium
+                                       pe  =  -2.327      Adjusted to redox equilibrium
                         Activity of water  =   0.998
                  Ionic strength (mol/kgw)  =   7.138e-03
                        Mass of water (kg)  =   9.971e-01
                  Total alkalinity (eq/kg)  =   4.902e-03
                        Total CO2 (mol/kg)  =   5.840e-03
                          Temperature (°C)  =  25.00
-                  Electrical balance (eq)  =   3.431e-13
+                  Electrical balance (eq)  =   5.891e-13
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
-                               Iterations  = 111 (212 overall)
+                               Iterations  =  51
                                   Total H  = 1.110126e+02
                                   Total O  = 5.540996e+01
 
@@ -27684,25 +27678,25 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
    H3O+            1.111e-07   1.027e-07    -6.954    -6.989    -0.034      0.00
    OH-             1.063e-07   9.713e-08    -6.973    -7.013    -0.039     (0)  
    H2O             5.556e+01   9.980e-01     1.745    -0.001     0.000     18.07
-C(-4)         1.179e-15
-   CH4             1.179e-15   1.181e-15   -14.929   -14.928     0.001     (0)  
+C(-4)         1.279e-16
+   CH4             1.279e-16   1.281e-16   -15.893   -15.892     0.001     (0)  
 C(4)          5.840e-03
    HCO3-           4.703e-03   4.303e-03    -2.328    -2.366    -0.039     (0)  
    CO2             9.958e-04   9.974e-04    -3.002    -3.001     0.001     (0)  
    CaHCO3+         9.932e-05   9.111e-05    -4.003    -4.040    -0.037     (0)  
-   HCO2[18O]-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
    HCO[18O]O-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
+   HCO2[18O]-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
    HC[18O]O2-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
    CaCO3           5.460e-06   5.469e-06    -5.263    -5.262     0.001     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CO3-2           2.801e-06   1.962e-06    -5.553    -5.707    -0.155     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
+   HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HCO[18O]2-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HC[18O]2O-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
-   HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    CO2[18O]-2      1.677e-08   1.175e-08    -7.776    -7.930    -0.155     (0)  
 Ca            2.451e-03
    Ca+2            2.345e-03   1.659e-03    -2.630    -2.780    -0.150     (0)  
@@ -27710,23 +27704,23 @@ Ca            2.451e-03
    CaCO3           5.460e-06   5.469e-06    -5.263    -5.262     0.001     (0)  
    CaH[13C]O3+     1.111e-06   1.019e-06    -5.954    -5.992    -0.037     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    Ca[13C]O3       6.097e-08   6.107e-08    -7.215    -7.214     0.001     (0)  
    CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-H(0)          1.177e-12
-   H2              5.883e-13   5.892e-13   -12.230   -12.230     0.001     (0)  
+H(0)          6.753e-13
+   H2              3.376e-13   3.382e-13   -12.472   -12.471     0.001     (0)  
 O(0)          0.000e+00
-   O2              0.000e+00   0.000e+00   -67.923   -67.922     0.001     (0)  
-   O[18O]          0.000e+00   0.000e+00   -70.322   -70.321     0.001     (0)  
-[13C](-4)     1.307e-17
-   [13C]H4         1.307e-17   1.309e-17   -16.884   -16.883     0.001     (0)  
+   O2              0.000e+00   0.000e+00   -67.441   -67.440     0.001     (0)  
+   O[18O]          0.000e+00   0.000e+00   -69.840   -69.839     0.001     (0)  
+[13C](-4)     1.418e-18
+   [13C]H4         1.418e-18   1.420e-18   -17.848   -17.848     0.001     (0)  
 [13C](4)      6.520e-05
    H[13C]O3-       5.259e-05   4.811e-05    -4.279    -4.318    -0.039     (0)  
    [13C]O2         1.104e-05   1.106e-05    -4.957    -4.956     0.001     (0)  
    CaH[13C]O3+     1.111e-06   1.019e-06    -5.954    -5.992    -0.037     (0)  
-   H[13C]O2[18O]-   1.049e-07   9.599e-08    -6.979    -7.018    -0.039     (0)  
    H[13C]O[18O]O-   1.049e-07   9.599e-08    -6.979    -7.018    -0.039     (0)  
+   H[13C]O2[18O]-   1.049e-07   9.599e-08    -6.979    -7.018    -0.039     (0)  
    H[13C][18O]O2-   1.049e-07   9.599e-08    -6.979    -7.018    -0.039     (0)  
    Ca[13C]O3       6.097e-08   6.107e-08    -7.215    -7.214     0.001     (0)  
    [13C]O[18O]     4.590e-08   4.598e-08    -7.338    -7.337     0.001     (0)  
@@ -27735,56 +27729,56 @@ O(0)          0.000e+00
    CaH[13C]O[18O]O+   2.216e-09   2.033e-09    -8.654    -8.692    -0.037     (0)  
    CaH[13C][18O]O2+   2.216e-09   2.033e-09    -8.654    -8.692    -0.037     (0)  
    Ca[13C]O2[18O]   3.649e-10   3.655e-10    -9.438    -9.437     0.001     (0)  
-   H[13C]O[18O]2-   2.094e-10   1.915e-10    -9.679    -9.718    -0.039     (0)  
-   H[13C][18O]2O-   2.094e-10   1.915e-10    -9.679    -9.718    -0.039     (0)  
    H[13C][18O]O[18O]-   2.094e-10   1.915e-10    -9.679    -9.718    -0.039     (0)  
+   H[13C][18O]2O-   2.094e-10   1.915e-10    -9.679    -9.718    -0.039     (0)  
+   H[13C]O[18O]2-   2.094e-10   1.915e-10    -9.679    -9.718    -0.039     (0)  
    [13C]O2[18O]-2   1.872e-10   1.311e-10    -9.728    -9.882    -0.155     (0)  
-[14C](-4)     3.579e-31
-   [14C]H4         3.579e-31   3.585e-31   -30.446   -30.446     0.001     (0)  
+[14C](-4)     3.884e-32
+   [14C]H4         3.884e-32   3.891e-32   -31.411   -31.410     0.001     (0)  
 [14C](4)      1.799e-18
    H[14C]O3-       1.453e-18   1.329e-18   -17.838   -17.876    -0.039     (0)  
    [14C]O2         3.024e-19   3.029e-19   -18.519   -18.519     0.001     (0)  
    CaH[14C]O3+     3.069e-20   2.815e-20   -19.513   -19.551    -0.037     (0)  
-   H[14C]O2[18O]-   2.899e-21   2.653e-21   -20.538   -20.576    -0.039     (0)  
-   H[14C]O[18O]O-   2.899e-21   2.653e-21   -20.538   -20.576    -0.039     (0)  
    H[14C][18O]O2-   2.899e-21   2.653e-21   -20.538   -20.576    -0.039     (0)  
+   H[14C]O[18O]O-   2.899e-21   2.653e-21   -20.538   -20.576    -0.039     (0)  
+   H[14C]O2[18O]-   2.899e-21   2.653e-21   -20.538   -20.576    -0.039     (0)  
    Ca[14C]O3       1.682e-21   1.685e-21   -20.774   -20.773     0.001     (0)  
    [14C]O[18O]     1.257e-21   1.259e-21   -20.901   -20.900     0.001     (0)  
    [14C]O3-2       8.630e-22   6.045e-22   -21.064   -21.219    -0.155     (0)  
    CaH[14C]O2[18O]+   6.123e-23   5.616e-23   -22.213   -22.251    -0.037     (0)  
-   CaH[14C]O[18O]O+   6.123e-23   5.616e-23   -22.213   -22.251    -0.037     (0)  
    CaH[14C][18O]O2+   6.123e-23   5.616e-23   -22.213   -22.251    -0.037     (0)  
+   CaH[14C]O[18O]O+   6.123e-23   5.616e-23   -22.213   -22.251    -0.037     (0)  
    Ca[14C]O2[18O]   1.007e-23   1.009e-23   -22.997   -22.996     0.001     (0)  
-   H[14C]O[18O]2-   5.785e-24   5.292e-24   -23.238   -23.276    -0.039     (0)  
    H[14C][18O]2O-   5.785e-24   5.292e-24   -23.238   -23.276    -0.039     (0)  
    H[14C][18O]O[18O]-   5.785e-24   5.292e-24   -23.238   -23.276    -0.039     (0)  
+   H[14C]O[18O]2-   5.785e-24   5.292e-24   -23.238   -23.276    -0.039     (0)  
    [14C]O2[18O]-2   5.165e-24   3.619e-24   -23.287   -23.441    -0.155     (0)  
 [18O](-2)     1.109e-01
    H2[18O]         1.108e-01   1.991e-03    -0.955    -2.701    -1.746     (0)  
    HCO2[18O]-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
    HC[18O]O2-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
+   HCO[18O]O-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
 [18O](0)      0.000e+00
-   O[18O]          0.000e+00   0.000e+00   -70.322   -70.321     0.001     (0)  
-   [18O]2          0.000e+00   0.000e+00   -73.323   -73.322     0.001     (0)  
+   O[18O]          0.000e+00   0.000e+00   -69.840   -69.839     0.001     (0)  
+   [18O]2          0.000e+00   0.000e+00   -72.841   -72.840     0.001     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
   [13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
-  [13C]H4(g)      -14.02    -16.88   -2.86  [13C]H4
+  [13C]H4(g)      -14.99    -17.85   -2.86  [13C]H4
   [13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
   [13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
   [14C][18O]2(g)  -22.42    -23.92   -1.50  [14C][18O]2
-  [14C]H4(g)      -27.59    -30.45   -2.86  [14C]H4
+  [14C]H4(g)      -28.55    -31.41   -2.86  [14C]H4
   [14C]O2(g)      -17.05    -18.52   -1.47  [14C]O2
   [14C]O[18O](g)  -19.43    -21.22   -1.79  [14C]O[18O]
-  [18O]2(g)       -71.03    -73.32   -2.29  [18O]2
+  [18O]2(g)       -70.55    -72.84   -2.29  [18O]2
   C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
   Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
   Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
@@ -27798,14 +27792,14 @@ O(0)          0.000e+00
   CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
   CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
   Calcite          -0.01     -8.49   -8.48  CaCO3
-  CH4(g)          -12.07    -14.93   -2.86  CH4
+  CH4(g)          -13.03    -15.89   -2.86  CH4
   CO2(g)           -1.53     -3.00   -1.47  CO2
   CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-  H2(g)            -9.08    -12.23   -3.15  H2
+  H2(g)            -9.32    -12.47   -3.15  H2
   H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
   H2O(g)           -1.51     -0.00    1.51  H2O
-  O2(g)           -65.03    -67.92   -2.89  O2
-  O[18O](g)       -67.73    -70.62   -2.89  O[18O]
+  O2(g)           -64.55    -67.44   -2.89  O2
+  O[18O](g)       -67.25    -70.14   -2.89  O[18O]
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -27829,12 +27823,6 @@ Beginning of batch-reaction calculations.
 
 Reaction step 1.
 
-WARNING: Maximum iterations exceeded, 100
-
-WARNING: Numerical method failed with this set of convergence parameters.
-
-WARNING: Trying reduced tolerance 1e-16 ...
-
 Using solution 1.	Solution after simulation 106.
 Using solid solution assemblage 1.	With [14C]
 Using reaction 1.	
@@ -27920,14 +27908,14 @@ Calcite                                     5.00e-04
 Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
 Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
 Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1   -1.5543e-12             0
+Alpha 18O HCO3-/H2O(l)                            1   -3.8858e-12             0
 Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
 Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1   -1.7256e-09             0
+Alpha 18O CO3-2/H2O(l)                            1   -1.7341e-09             0
 Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
 Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
-Alpha 13C CH4(aq)/CO2(aq)                         1    1.1324e-11             0
-Alpha 14C CH4(aq)/CO2(aq)                         1    7.3275e-12             0
+Alpha 13C CH4(aq)/CO2(aq)                         1    1.0214e-11             0
+Alpha 14C CH4(aq)/CO2(aq)                         1    8.2157e-12             0
 Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
 Alpha 13C Calcite/CO2(aq)                    1.0107        10.641        10.641
 Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
@@ -27945,16 +27933,16 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.989      Charge balance
-                                       pe  =  -2.455      Adjusted to redox equilibrium
+                                       pe  =  -2.337      Adjusted to redox equilibrium
                         Activity of water  =   0.998
                  Ionic strength (mol/kgw)  =   7.138e-03
                        Mass of water (kg)  =   9.971e-01
                  Total alkalinity (eq/kg)  =   4.902e-03
                        Total CO2 (mol/kg)  =   5.840e-03
                          Temperature (°C)  =  25.00
-                  Electrical balance (eq)  =   3.431e-13
+                  Electrical balance (eq)  =   5.891e-13
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
-                               Iterations  = 103 (204 overall)
+                               Iterations  =  52
                                   Total H  = 1.110126e+02
                                   Total O  = 5.540996e+01
 
@@ -27966,15 +27954,15 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
    H3O+            1.111e-07   1.027e-07    -6.954    -6.989    -0.034      0.00
    OH-             1.063e-07   9.713e-08    -6.973    -7.013    -0.039     (0)  
    H2O             5.556e+01   9.980e-01     1.745    -0.001     0.000     18.07
-C(-4)         1.355e-15
-   CH4             1.355e-15   1.357e-15   -14.868   -14.867     0.001     (0)  
+C(-4)         1.521e-16
+   CH4             1.521e-16   1.524e-16   -15.818   -15.817     0.001     (0)  
 C(4)          5.840e-03
    HCO3-           4.703e-03   4.303e-03    -2.328    -2.366    -0.039     (0)  
    CO2             9.958e-04   9.974e-04    -3.002    -3.001     0.001     (0)  
    CaHCO3+         9.932e-05   9.111e-05    -4.003    -4.040    -0.037     (0)  
    HCO2[18O]-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
    HC[18O]O2-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
+   HCO[18O]O-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
    CaCO3           5.460e-06   5.469e-06    -5.263    -5.262     0.001     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CO3-2           2.801e-06   1.962e-06    -5.553    -5.707    -0.155     (0)  
@@ -27982,9 +27970,9 @@ C(4)          5.840e-03
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
+   HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HCO[18O]2-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HC[18O]2O-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
-   HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    CO2[18O]-2      1.677e-08   1.175e-08    -7.776    -7.930    -0.155     (0)  
 Ca            2.451e-03
    Ca+2            2.345e-03   1.659e-03    -2.630    -2.780    -0.150     (0)  
@@ -27992,81 +27980,81 @@ Ca            2.451e-03
    CaCO3           5.460e-06   5.469e-06    -5.263    -5.262     0.001     (0)  
    CaH[13C]O3+     1.111e-06   1.019e-06    -5.954    -5.992    -0.037     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    Ca[13C]O3       6.097e-08   6.107e-08    -7.215    -7.214     0.001     (0)  
    CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-H(0)          1.218e-12
-   H2              6.091e-13   6.101e-13   -12.215   -12.215     0.001     (0)  
+H(0)          7.052e-13
+   H2              3.526e-13   3.532e-13   -12.453   -12.452     0.001     (0)  
 O(0)          0.000e+00
-   O2              0.000e+00   0.000e+00   -67.953   -67.953     0.001     (0)  
-   O[18O]          0.000e+00   0.000e+00   -70.352   -70.352     0.001     (0)  
-[13C](-4)     1.502e-17
-   [13C]H4         1.502e-17   1.504e-17   -16.823   -16.823     0.001     (0)  
+   O2              0.000e+00   0.000e+00   -67.478   -67.478     0.001     (0)  
+   O[18O]          0.000e+00   0.000e+00   -69.877   -69.877     0.001     (0)  
+[13C](-4)     1.686e-18
+   [13C]H4         1.686e-18   1.689e-18   -17.773   -17.772     0.001     (0)  
 [13C](4)      6.520e-05
    H[13C]O3-       5.259e-05   4.811e-05    -4.279    -4.318    -0.039     (0)  
    [13C]O2         1.104e-05   1.106e-05    -4.957    -4.956     0.001     (0)  
    CaH[13C]O3+     1.111e-06   1.019e-06    -5.954    -5.992    -0.037     (0)  
    H[13C]O2[18O]-   1.049e-07   9.599e-08    -6.979    -7.018    -0.039     (0)  
-   H[13C]O[18O]O-   1.049e-07   9.599e-08    -6.979    -7.018    -0.039     (0)  
    H[13C][18O]O2-   1.049e-07   9.599e-08    -6.979    -7.018    -0.039     (0)  
+   H[13C]O[18O]O-   1.049e-07   9.599e-08    -6.979    -7.018    -0.039     (0)  
    Ca[13C]O3       6.097e-08   6.107e-08    -7.215    -7.214     0.001     (0)  
    [13C]O[18O]     4.590e-08   4.598e-08    -7.338    -7.337     0.001     (0)  
    [13C]O3-2       3.127e-08   2.191e-08    -7.505    -7.659    -0.155     (0)  
-   CaH[13C]O2[18O]+   2.216e-09   2.033e-09    -8.654    -8.692    -0.037     (0)  
    CaH[13C]O[18O]O+   2.216e-09   2.033e-09    -8.654    -8.692    -0.037     (0)  
    CaH[13C][18O]O2+   2.216e-09   2.033e-09    -8.654    -8.692    -0.037     (0)  
+   CaH[13C]O2[18O]+   2.216e-09   2.033e-09    -8.654    -8.692    -0.037     (0)  
    Ca[13C]O2[18O]   3.649e-10   3.655e-10    -9.438    -9.437     0.001     (0)  
-   H[13C]O[18O]2-   2.094e-10   1.915e-10    -9.679    -9.718    -0.039     (0)  
-   H[13C][18O]2O-   2.094e-10   1.915e-10    -9.679    -9.718    -0.039     (0)  
    H[13C][18O]O[18O]-   2.094e-10   1.915e-10    -9.679    -9.718    -0.039     (0)  
+   H[13C][18O]2O-   2.094e-10   1.915e-10    -9.679    -9.718    -0.039     (0)  
+   H[13C]O[18O]2-   2.094e-10   1.915e-10    -9.679    -9.718    -0.039     (0)  
    [13C]O2[18O]-2   1.872e-10   1.311e-10    -9.728    -9.882    -0.155     (0)  
-[14C](-4)     3.790e-31
-   [14C]H4         3.790e-31   3.796e-31   -30.421   -30.421     0.001     (0)  
+[14C](-4)     4.256e-32
+   [14C]H4         4.256e-32   4.263e-32   -31.371   -31.370     0.001     (0)  
 [14C](4)      1.657e-18
    H[14C]O3-       1.339e-18   1.225e-18   -17.873   -17.912    -0.039     (0)  
    [14C]O2         2.786e-19   2.790e-19   -18.555   -18.554     0.001     (0)  
    CaH[14C]O3+     2.827e-20   2.593e-20   -19.549   -19.586    -0.037     (0)  
-   H[14C]O2[18O]-   2.671e-21   2.444e-21   -20.573   -20.612    -0.039     (0)  
-   H[14C]O[18O]O-   2.671e-21   2.444e-21   -20.573   -20.612    -0.039     (0)  
    H[14C][18O]O2-   2.671e-21   2.444e-21   -20.573   -20.612    -0.039     (0)  
+   H[14C]O[18O]O-   2.671e-21   2.444e-21   -20.573   -20.612    -0.039     (0)  
+   H[14C]O2[18O]-   2.671e-21   2.444e-21   -20.573   -20.612    -0.039     (0)  
    Ca[14C]O3       1.550e-21   1.552e-21   -20.810   -20.809     0.001     (0)  
    [14C]O[18O]     1.158e-21   1.160e-21   -20.936   -20.935     0.001     (0)  
    [14C]O3-2       7.950e-22   5.569e-22   -21.100   -21.254    -0.155     (0)  
    CaH[14C]O2[18O]+   5.640e-23   5.174e-23   -22.249   -22.286    -0.037     (0)  
-   CaH[14C]O[18O]O+   5.640e-23   5.174e-23   -22.249   -22.286    -0.037     (0)  
    CaH[14C][18O]O2+   5.640e-23   5.174e-23   -22.249   -22.286    -0.037     (0)  
+   CaH[14C]O[18O]O+   5.640e-23   5.174e-23   -22.249   -22.286    -0.037     (0)  
    Ca[14C]O2[18O]   9.276e-24   9.291e-24   -23.033   -23.032     0.001     (0)  
+   H[14C][18O]O[18O]-   5.329e-24   4.876e-24   -23.273   -23.312    -0.039     (0)  
    H[14C]O[18O]2-   5.329e-24   4.876e-24   -23.273   -23.312    -0.039     (0)  
    H[14C][18O]2O-   5.329e-24   4.876e-24   -23.273   -23.312    -0.039     (0)  
-   H[14C][18O]O[18O]-   5.329e-24   4.876e-24   -23.273   -23.312    -0.039     (0)  
    [14C]O2[18O]-2   4.758e-24   3.334e-24   -23.323   -23.477    -0.155     (0)  
 [18O](-2)     1.109e-01
    H2[18O]         1.108e-01   1.991e-03    -0.955    -2.701    -1.746     (0)  
    HCO2[18O]-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
    HC[18O]O2-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
+   HCO[18O]O-      9.384e-06   8.585e-06    -5.028    -5.066    -0.039     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
 [18O](0)      0.000e+00
-   O[18O]          0.000e+00   0.000e+00   -70.352   -70.352     0.001     (0)  
-   [18O]2          0.000e+00   0.000e+00   -73.353   -73.353     0.001     (0)  
+   O[18O]          0.000e+00   0.000e+00   -69.877   -69.877     0.001     (0)  
+   [18O]2          0.000e+00   0.000e+00   -72.879   -72.878     0.001     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
   [13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
-  [13C]H4(g)      -13.96    -16.82   -2.86  [13C]H4
+  [13C]H4(g)      -14.91    -17.77   -2.86  [13C]H4
   [13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
   [13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
   [14C][18O]2(g)  -22.45    -23.95   -1.50  [14C][18O]2
-  [14C]H4(g)      -27.56    -30.42   -2.86  [14C]H4
+  [14C]H4(g)      -28.51    -31.37   -2.86  [14C]H4
   [14C]O2(g)      -17.09    -18.55   -1.47  [14C]O2
   [14C]O[18O](g)  -19.47    -21.25   -1.79  [14C]O[18O]
-  [18O]2(g)       -71.06    -73.35   -2.29  [18O]2
+  [18O]2(g)       -70.59    -72.88   -2.29  [18O]2
   C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
   Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
   Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
@@ -28080,14 +28068,14 @@ O(0)          0.000e+00
   CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
   CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
   Calcite          -0.01     -8.49   -8.48  CaCO3
-  CH4(g)          -12.01    -14.87   -2.86  CH4
+  CH4(g)          -12.96    -15.82   -2.86  CH4
   CO2(g)           -1.53     -3.00   -1.47  CO2
   CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-  H2(g)            -9.06    -12.21   -3.15  H2
+  H2(g)            -9.30    -12.45   -3.15  H2
   H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
   H2O(g)           -1.51     -0.00    1.51  H2O
-  O2(g)           -65.06    -67.95   -2.89  O2
-  O[18O](g)       -67.76    -70.65   -2.89  O[18O]
+  O2(g)           -64.59    -67.48   -2.89  O2
+  O[18O](g)       -67.29    -70.18   -2.89  O[18O]
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -28353,14 +28341,14 @@ Calcite                                     0.00e+00
 Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
 Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
 Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1    1.5543e-12             0
+Alpha 18O HCO3-/H2O(l)                            1    1.3323e-12             0
 Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
 Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1    3.6713e-09             0
+Alpha 18O CO3-2/H2O(l)                            1   -1.3067e-10             0
 Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
 Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
-Alpha 13C CH4(aq)/CO2(aq)                         1    1.3323e-12             0
-Alpha 14C CH4(aq)/CO2(aq)                         1   -7.7716e-13             0
+Alpha 13C CH4(aq)/CO2(aq)                         1   -3.3307e-12             0
+Alpha 14C CH4(aq)/CO2(aq)                         1    6.8834e-12             0
 
 -----------------------------Solution composition------------------------------
 
@@ -28375,14 +28363,14 @@ Alpha 14C CH4(aq)/CO2(aq)                         1   -7.7716e-13             0
 ----------------------------Description of solution----------------------------
 
                                        pH  =   5.863      Charge balance
-                                       pe  =   0.247      Adjusted to redox equilibrium
+                                       pe  =   0.219      Adjusted to redox equilibrium
                         Activity of water  =   0.998
                  Ionic strength (mol/kgw)  =   1.495e-03
                        Mass of water (kg)  =   9.971e-01
                  Total alkalinity (eq/kg)  =   1.003e-03
                        Total CO2 (mol/kg)  =   3.912e-03
                          Temperature (°C)  =  25.00
-                  Electrical balance (eq)  =   3.367e-14
+                  Electrical balance (eq)  =   3.883e-13
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
                                Iterations  =  18
                                   Total H  = 1.110126e+02
@@ -28396,44 +28384,44 @@ Alpha 14C CH4(aq)/CO2(aq)                         1   -7.7716e-13             0
    H3O+            1.426e-06   1.369e-06    -5.846    -5.863    -0.018      0.00
    OH-             7.606e-09   7.282e-09    -8.119    -8.138    -0.019     (0)  
    H2O             5.556e+01   9.980e-01     1.745    -0.001     0.000     18.07
-C(-4)         9.506e-28
-   CH4             9.506e-28   9.510e-28   -27.022   -27.022     0.000     (0)  
+C(-4)         1.584e-27
+   CH4             1.584e-27   1.584e-27   -26.800   -26.800     0.000     (0)  
 C(4)          3.912e-03
    CO2             2.907e-03   2.908e-03    -2.537    -2.536     0.000     (0)  
    HCO3-           9.821e-04   9.406e-04    -3.008    -3.027    -0.019     (0)  
    CO[18O]         1.209e-05   1.209e-05    -4.918    -4.918     0.000     (0)  
    CaHCO3+         5.241e-06   5.023e-06    -5.281    -5.299    -0.018     (0)  
-   HCO2[18O]-      1.959e-06   1.877e-06    -5.708    -5.727    -0.019     (0)  
-   HCO[18O]O-      1.959e-06   1.877e-06    -5.708    -5.727    -0.019     (0)  
    HC[18O]O2-      1.959e-06   1.877e-06    -5.708    -5.727    -0.019     (0)  
+   HCO[18O]O-      1.959e-06   1.877e-06    -5.708    -5.727    -0.019     (0)  
+   HCO2[18O]-      1.959e-06   1.877e-06    -5.708    -5.727    -0.019     (0)  
    CO3-2           3.822e-08   3.216e-08    -7.418    -7.493    -0.075     (0)  
    CaCO3           2.260e-08   2.261e-08    -7.646    -7.646     0.000     (0)  
    C[18O]2         1.257e-08   1.257e-08    -7.901    -7.901     0.000     (0)  
    CaHCO2[18O]+    1.046e-08   1.002e-08    -7.981    -7.999    -0.018     (0)  
-   CaHCO[18O]O+    1.046e-08   1.002e-08    -7.981    -7.999    -0.018     (0)  
    CaHC[18O]O2+    1.046e-08   1.002e-08    -7.981    -7.999    -0.018     (0)  
+   CaHCO[18O]O+    1.046e-08   1.002e-08    -7.981    -7.999    -0.018     (0)  
 Ca            5.014e-04
    Ca+2            4.961e-04   4.184e-04    -3.304    -3.378    -0.074     (0)  
    CaHCO3+         5.241e-06   5.023e-06    -5.281    -5.299    -0.018     (0)  
    CaH[13C]O3+     5.770e-08   5.530e-08    -7.239    -7.257    -0.018     (0)  
    CaCO3           2.260e-08   2.261e-08    -7.646    -7.646     0.000     (0)  
    CaHCO2[18O]+    1.046e-08   1.002e-08    -7.981    -7.999    -0.018     (0)  
-   CaHCO[18O]O+    1.046e-08   1.002e-08    -7.981    -7.999    -0.018     (0)  
    CaHC[18O]O2+    1.046e-08   1.002e-08    -7.981    -7.999    -0.018     (0)  
-H(0)          8.541e-16
-   H2              4.271e-16   4.272e-16   -15.370   -15.369     0.000     (0)  
+   CaHCO[18O]O+    1.046e-08   1.002e-08    -7.981    -7.999    -0.018     (0)  
+H(0)          9.704e-16
+   H2              4.852e-16   4.854e-16   -15.314   -15.314     0.000     (0)  
 O(0)          0.000e+00
-   O2              0.000e+00   0.000e+00   -61.643   -61.643     0.000     (0)  
-   O[18O]          0.000e+00   0.000e+00   -64.042   -64.042     0.000     (0)  
-[13C](-4)     1.038e-29
-   [13C]H4         1.038e-29   1.038e-29   -28.984   -28.984     0.000     (0)  
+   O2              0.000e+00   0.000e+00   -61.754   -61.754     0.000     (0)  
+   O[18O]          0.000e+00   0.000e+00   -64.153   -64.153     0.000     (0)  
+[13C](-4)     1.729e-29
+   [13C]H4         1.729e-29   1.729e-29   -28.762   -28.762     0.000     (0)  
 [13C](4)      4.280e-05
    [13C]O2         3.173e-05   3.174e-05    -4.499    -4.498     0.000     (0)  
    H[13C]O3-       1.081e-05   1.036e-05    -4.966    -4.985    -0.019     (0)  
    [13C]O[18O]     1.319e-07   1.320e-07    -6.880    -6.879     0.000     (0)  
    CaH[13C]O3+     5.770e-08   5.530e-08    -7.239    -7.257    -0.018     (0)  
-   H[13C]O2[18O]-   2.157e-08   2.066e-08    -7.666    -7.685    -0.019     (0)  
    H[13C]O[18O]O-   2.157e-08   2.066e-08    -7.666    -7.685    -0.019     (0)  
+   H[13C]O2[18O]-   2.157e-08   2.066e-08    -7.666    -7.685    -0.019     (0)  
    H[13C][18O]O2-   2.157e-08   2.066e-08    -7.666    -7.685    -0.019     (0)  
    [13C]O3-2       4.202e-10   3.535e-10    -9.377    -9.452    -0.075     (0)  
    Ca[13C]O3       2.484e-10   2.485e-10    -9.605    -9.605     0.000     (0)  
@@ -28441,52 +28429,52 @@ O(0)          0.000e+00
    CaH[13C]O2[18O]+   1.151e-10   1.103e-10    -9.939    -9.957    -0.018     (0)  
    CaH[13C]O[18O]O+   1.151e-10   1.103e-10    -9.939    -9.957    -0.018     (0)  
    CaH[13C][18O]O2+   1.151e-10   1.103e-10    -9.939    -9.957    -0.018     (0)  
-   H[13C]O[18O]2-   4.304e-11   4.122e-11   -10.366   -10.385    -0.019     (0)  
    H[13C][18O]2O-   4.304e-11   4.122e-11   -10.366   -10.385    -0.019     (0)  
    H[13C][18O]O[18O]-   4.304e-11   4.122e-11   -10.366   -10.385    -0.019     (0)  
-[14C](-4)     9.824e-40
-   [14C]H4         9.824e-40   9.828e-40   -39.008   -39.008     0.000     (0)  
+   H[13C]O[18O]2-   4.304e-11   4.122e-11   -10.366   -10.385    -0.019     (0)  
+[14C](-4)     1.637e-39
+   [14C]H4         1.637e-39   1.638e-39   -38.786   -38.786     0.000     (0)  
 [14C](4)      4.061e-15
    [14C]O2         3.004e-15   3.005e-15   -14.522   -14.522     0.000     (0)  
    H[14C]O3-       1.033e-15   9.890e-16   -14.986   -15.005    -0.019     (0)  
    [14C]O[18O]     1.249e-17   1.250e-17   -16.903   -16.903     0.000     (0)  
    CaH[14C]O3+     5.511e-18   5.281e-18   -17.259   -17.277    -0.018     (0)  
-   H[14C]O2[18O]-   2.060e-18   1.973e-18   -17.686   -17.705    -0.019     (0)  
-   H[14C]O[18O]O-   2.060e-18   1.973e-18   -17.686   -17.705    -0.019     (0)  
    H[14C][18O]O2-   2.060e-18   1.973e-18   -17.686   -17.705    -0.019     (0)  
+   H[14C]O[18O]O-   2.060e-18   1.973e-18   -17.686   -17.705    -0.019     (0)  
+   H[14C]O2[18O]-   2.060e-18   1.973e-18   -17.686   -17.705    -0.019     (0)  
    [14C]O3-2       4.008e-20   3.372e-20   -19.397   -19.472    -0.075     (0)  
    Ca[14C]O3       2.369e-20   2.370e-20   -19.625   -19.625     0.000     (0)  
    [14C][18O]2     1.299e-20   1.299e-20   -19.887   -19.886     0.000     (0)  
    CaH[14C]O2[18O]+   1.099e-20   1.054e-20   -19.959   -19.977    -0.018     (0)  
-   CaH[14C]O[18O]O+   1.099e-20   1.054e-20   -19.959   -19.977    -0.018     (0)  
    CaH[14C][18O]O2+   1.099e-20   1.054e-20   -19.959   -19.977    -0.018     (0)  
+   CaH[14C]O[18O]O+   1.099e-20   1.054e-20   -19.959   -19.977    -0.018     (0)  
    H[14C]O[18O]2-   4.111e-21   3.937e-21   -20.386   -20.405    -0.019     (0)  
-   H[14C][18O]2O-   4.111e-21   3.937e-21   -20.386   -20.405    -0.019     (0)  
    H[14C][18O]O[18O]-   4.111e-21   3.937e-21   -20.386   -20.405    -0.019     (0)  
+   H[14C][18O]2O-   4.111e-21   3.937e-21   -20.386   -20.405    -0.019     (0)  
 [18O](-2)     1.109e-01
    H2[18O]         1.108e-01   1.991e-03    -0.955    -2.701    -1.746     (0)  
    CO[18O]         1.209e-05   1.209e-05    -4.918    -4.918     0.000     (0)  
-   HCO2[18O]-      1.959e-06   1.877e-06    -5.708    -5.727    -0.019     (0)  
    HCO[18O]O-      1.959e-06   1.877e-06    -5.708    -5.727    -0.019     (0)  
+   HCO2[18O]-      1.959e-06   1.877e-06    -5.708    -5.727    -0.019     (0)  
    HC[18O]O2-      1.959e-06   1.877e-06    -5.708    -5.727    -0.019     (0)  
    [13C]O[18O]     1.319e-07   1.320e-07    -6.880    -6.879     0.000     (0)  
 [18O](0)      0.000e+00
-   O[18O]          0.000e+00   0.000e+00   -64.042   -64.042     0.000     (0)  
-   [18O]2          0.000e+00   0.000e+00   -67.043   -67.043     0.000     (0)  
+   O[18O]          0.000e+00   0.000e+00   -64.153   -64.153     0.000     (0)  
+   [18O]2          0.000e+00   0.000e+00   -67.154   -67.154     0.000     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
   [13C][18O]2(g)   -8.40     -9.90   -1.50  [13C][18O]2
-  [13C]H4(g)      -26.12    -28.98   -2.86  [13C]H4
+  [13C]H4(g)      -25.90    -28.76   -2.86  [13C]H4
   [13C]O2(g)       -3.03     -4.50   -1.47  [13C]O2
   [13C]O[18O](g)   -5.41     -7.20   -1.79  [13C]O[18O]
   [14C][18O]2(g)  -18.42    -19.92   -1.50  [14C][18O]2
-  [14C]H4(g)      -36.15    -39.01   -2.86  [14C]H4
+  [14C]H4(g)      -35.93    -38.79   -2.86  [14C]H4
   [14C]O2(g)      -13.05    -14.52   -1.47  [14C]O2
   [14C]O[18O](g)  -15.44    -17.22   -1.79  [14C]O[18O]
-  [18O]2(g)       -64.75    -67.04   -2.29  [18O]2
+  [18O]2(g)       -64.86    -67.15   -2.29  [18O]2
   C[18O]2(g)       -6.43     -7.94   -1.50  C[18O]2
   Ca[13C][18O]3(s) -12.41     -4.25    8.16  Ca[13C][18O]3
   Ca[13C]O2[18O](s)  -6.56      1.15    7.71  Ca[13C]O2[18O]
@@ -28500,14 +28488,14 @@ O(0)          0.000e+00
   CaCO2[18O](s)    -4.60      3.11    7.71  CaCO2[18O]
   CaCO[18O]2(s)    -7.29      0.41    7.70  CaCO[18O]2
   Calcite          -2.39    -10.87   -8.48  CaCO3
-  CH4(g)          -24.16    -27.02   -2.86  CH4
+  CH4(g)          -23.94    -26.80   -2.86  CH4
   CO2(g)           -1.07     -2.54   -1.47  CO2
   CO[18O](g)       -3.45     -5.24   -1.79  CO[18O]
-  H2(g)           -12.22    -15.37   -3.15  H2
+  H2(g)           -12.16    -15.31   -3.15  H2
   H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
   H2O(g)           -1.51     -0.00    1.51  H2O
-  O2(g)           -58.75    -61.64   -2.89  O2
-  O[18O](g)       -61.45    -64.34   -2.89  O[18O]
+  O2(g)           -58.86    -61.75   -2.89  O2
+  O[18O](g)       -61.56    -64.45   -2.89  O[18O]
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -28599,10 +28587,10 @@ Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
 Alpha 18O HCO3-/H2O(l)                            1   -2.2204e-12             0
 Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
 Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1   -1.9496e-09             0
+Alpha 18O CO3-2/H2O(l)                            1   -1.9261e-09             0
 Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
 Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
-Alpha 13C CH4(aq)/CO2(aq)                         1             0             0
+Alpha 13C CH4(aq)/CO2(aq)                         1   -1.2212e-12             0
 Alpha 14C CH4(aq)/CO2(aq)                         0         -1000             0
 
 -----------------------------Solution composition------------------------------
@@ -28618,14 +28606,14 @@ Alpha 14C CH4(aq)/CO2(aq)                         0         -1000             0
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.235      Charge balance
-                                       pe  =   0.081      Adjusted to redox equilibrium
+                                       pe  =   0.013      Adjusted to redox equilibrium
                         Activity of water  =   0.998
                  Ionic strength (mol/kgw)  =   2.970e-03
                        Mass of water (kg)  =   9.971e-01
                  Total alkalinity (eq/kg)  =   2.006e-03
                        Total CO2 (mol/kg)  =   4.408e-03
                          Temperature (°C)  =  25.00
-                  Electrical balance (eq)  =   3.501e-14
+                  Electrical balance (eq)  =   3.897e-13
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
                                Iterations  =   5
                                   Total H  = 1.110126e+02
@@ -28639,101 +28627,101 @@ Alpha 14C CH4(aq)/CO2(aq)                         0         -1000             0
    H3O+            6.146e-07   5.816e-07    -6.211    -6.235    -0.024      0.00
    OH-             1.821e-08   1.714e-08    -7.740    -7.766    -0.026     (0)  
    H2O             5.556e+01   9.980e-01     1.745    -0.001     0.000     18.07
-C(-4)         1.780e-29
-   CH4             1.780e-29   1.781e-29   -28.750   -28.749     0.000     (0)  
+C(-4)         6.181e-29
+   CH4             6.181e-29   6.185e-29   -28.209   -28.209     0.000     (0)  
 C(4)          4.408e-03
    CO2             2.414e-03   2.416e-03    -2.617    -2.617     0.000     (0)  
    HCO3-           1.953e-03   1.840e-03    -2.709    -2.735    -0.026     (0)  
    CaHCO3+         1.936e-05   1.827e-05    -4.713    -4.738    -0.025     (0)  
    CO[18O]         1.004e-05   1.005e-05    -4.998    -4.998     0.000     (0)  
-   HCO2[18O]-      3.896e-06   3.670e-06    -5.409    -5.435    -0.026     (0)  
    HCO[18O]O-      3.896e-06   3.670e-06    -5.409    -5.435    -0.026     (0)  
+   HCO2[18O]-      3.896e-06   3.670e-06    -5.409    -5.435    -0.026     (0)  
    HC[18O]O2-      3.896e-06   3.670e-06    -5.409    -5.435    -0.026     (0)  
    CaCO3           1.934e-07   1.935e-07    -6.714    -6.713     0.000     (0)  
    CO3-2           1.880e-07   1.481e-07    -6.726    -6.830    -0.104     (0)  
    CaHCO2[18O]+    3.863e-08   3.644e-08    -7.413    -7.438    -0.025     (0)  
-   CaHCO[18O]O+    3.863e-08   3.644e-08    -7.413    -7.438    -0.025     (0)  
    CaHC[18O]O2+    3.863e-08   3.644e-08    -7.413    -7.438    -0.025     (0)  
+   CaHCO[18O]O+    3.863e-08   3.644e-08    -7.413    -7.438    -0.025     (0)  
    C[18O]2         1.044e-08   1.044e-08    -7.981    -7.981     0.000     (0)  
    HCO[18O]2-      7.773e-09   7.323e-09    -8.109    -8.135    -0.026     (0)  
-   HC[18O]2O-      7.773e-09   7.323e-09    -8.109    -8.135    -0.026     (0)  
    HC[18O]O[18O]-   7.773e-09   7.323e-09    -8.109    -8.135    -0.026     (0)  
+   HC[18O]2O-      7.773e-09   7.323e-09    -8.109    -8.135    -0.026     (0)  
 Ca            1.003e-03
    Ca+2            9.830e-04   7.781e-04    -3.007    -3.109    -0.102     (0)  
    CaHCO3+         1.936e-05   1.827e-05    -4.713    -4.738    -0.025     (0)  
    CaH[13C]O3+     2.134e-07   2.013e-07    -6.671    -6.696    -0.025     (0)  
    CaCO3           1.934e-07   1.935e-07    -6.714    -6.713     0.000     (0)  
    CaHCO2[18O]+    3.863e-08   3.644e-08    -7.413    -7.438    -0.025     (0)  
-   CaHCO[18O]O+    3.863e-08   3.644e-08    -7.413    -7.438    -0.025     (0)  
    CaHC[18O]O2+    3.863e-08   3.644e-08    -7.413    -7.438    -0.025     (0)  
+   CaHCO[18O]O+    3.863e-08   3.644e-08    -7.413    -7.438    -0.025     (0)  
    Ca[13C]O3       2.128e-09   2.130e-09    -8.672    -8.672     0.000     (0)  
    CaCO2[18O]      1.158e-09   1.158e-09    -8.936    -8.936     0.000     (0)  
-H(0)          3.309e-16
-   H2              1.654e-16   1.656e-16   -15.781   -15.781     0.000     (0)  
+H(0)          4.517e-16
+   H2              2.258e-16   2.260e-16   -15.646   -15.646     0.000     (0)  
 O(0)          0.000e+00
-   O2              0.000e+00   0.000e+00   -60.820   -60.820     0.000     (0)  
-   O[18O]          0.000e+00   0.000e+00   -63.219   -63.219     0.000     (0)  
-[13C](-4)     1.945e-31
-   [13C]H4         1.945e-31   1.946e-31   -30.711   -30.711     0.000     (0)  
+   O2              0.000e+00   0.000e+00   -61.090   -61.090     0.000     (0)  
+   O[18O]          0.000e+00   0.000e+00   -63.489   -63.489     0.000     (0)  
+[13C](-4)     6.753e-31
+   [13C]H4         6.753e-31   6.758e-31   -30.170   -30.170     0.000     (0)  
 [13C](4)      4.835e-05
    [13C]O2         2.638e-05   2.639e-05    -4.579    -4.578     0.000     (0)  
    H[13C]O3-       2.152e-05   2.027e-05    -4.667    -4.693    -0.026     (0)  
    CaH[13C]O3+     2.134e-07   2.013e-07    -6.671    -6.696    -0.025     (0)  
    [13C]O[18O]     1.097e-07   1.098e-07    -6.960    -6.960     0.000     (0)  
    H[13C]O2[18O]-   4.294e-08   4.045e-08    -7.367    -7.393    -0.026     (0)  
-   H[13C]O[18O]O-   4.294e-08   4.045e-08    -7.367    -7.393    -0.026     (0)  
    H[13C][18O]O2-   4.294e-08   4.045e-08    -7.367    -7.393    -0.026     (0)  
+   H[13C]O[18O]O-   4.294e-08   4.045e-08    -7.367    -7.393    -0.026     (0)  
    Ca[13C]O3       2.128e-09   2.130e-09    -8.672    -8.672     0.000     (0)  
    [13C]O3-2       2.069e-09   1.629e-09    -8.684    -8.788    -0.104     (0)  
    CaH[13C]O2[18O]+   4.258e-10   4.016e-10    -9.371    -9.396    -0.025     (0)  
    CaH[13C]O[18O]O+   4.258e-10   4.016e-10    -9.371    -9.396    -0.025     (0)  
    CaH[13C][18O]O2+   4.258e-10   4.016e-10    -9.371    -9.396    -0.025     (0)  
    [13C][18O]2     1.140e-10   1.141e-10    -9.943    -9.943     0.000     (0)  
-   H[13C]O[18O]2-   8.566e-11   8.070e-11   -10.067   -10.093    -0.026     (0)  
    H[13C][18O]2O-   8.566e-11   8.070e-11   -10.067   -10.093    -0.026     (0)  
    H[13C][18O]O[18O]-   8.566e-11   8.070e-11   -10.067   -10.093    -0.026     (0)  
+   H[13C]O[18O]2-   8.566e-11   8.070e-11   -10.067   -10.093    -0.026     (0)  
 [14C](-4)     0.000e+00
-   [14C]H4         0.000e+00   0.000e+00   -40.789   -40.788     0.000     (0)  
+   [14C]H4         0.000e+00   0.000e+00   -40.248   -40.248     0.000     (0)  
 [14C](4)      4.061e-15
    [14C]O2         2.207e-15   2.208e-15   -14.656   -14.656     0.000     (0)  
    H[14C]O3-       1.816e-15   1.711e-15   -14.741   -14.767    -0.026     (0)  
    CaH[14C]O3+     1.801e-17   1.699e-17   -16.745   -16.770    -0.025     (0)  
    [14C]O[18O]     9.176e-18   9.182e-18   -17.037   -17.037     0.000     (0)  
-   H[14C]O2[18O]-   3.623e-18   3.413e-18   -17.441   -17.467    -0.026     (0)  
    H[14C]O[18O]O-   3.623e-18   3.413e-18   -17.441   -17.467    -0.026     (0)  
+   H[14C]O2[18O]-   3.623e-18   3.413e-18   -17.441   -17.467    -0.026     (0)  
    H[14C][18O]O2-   3.623e-18   3.413e-18   -17.441   -17.467    -0.026     (0)  
    Ca[14C]O3       1.794e-19   1.795e-19   -18.746   -18.746     0.000     (0)  
    [14C]O3-2       1.743e-19   1.373e-19   -18.759   -18.862    -0.104     (0)  
-   CaH[14C]O2[18O]+   3.593e-20   3.389e-20   -19.445   -19.470    -0.025     (0)  
    CaH[14C]O[18O]O+   3.593e-20   3.389e-20   -19.445   -19.470    -0.025     (0)  
+   CaH[14C]O2[18O]+   3.593e-20   3.389e-20   -19.445   -19.470    -0.025     (0)  
    CaH[14C][18O]O2+   3.593e-20   3.389e-20   -19.445   -19.470    -0.025     (0)  
    [14C][18O]2     9.539e-21   9.545e-21   -20.021   -20.020     0.000     (0)  
-   H[14C]O[18O]2-   7.229e-21   6.810e-21   -20.141   -20.167    -0.026     (0)  
-   H[14C][18O]2O-   7.229e-21   6.810e-21   -20.141   -20.167    -0.026     (0)  
    H[14C][18O]O[18O]-   7.229e-21   6.810e-21   -20.141   -20.167    -0.026     (0)  
+   H[14C][18O]2O-   7.229e-21   6.810e-21   -20.141   -20.167    -0.026     (0)  
+   H[14C]O[18O]2-   7.229e-21   6.810e-21   -20.141   -20.167    -0.026     (0)  
 [18O](-2)     1.109e-01
    H2[18O]         1.108e-01   1.991e-03    -0.955    -2.701    -1.746     (0)  
    CO[18O]         1.004e-05   1.005e-05    -4.998    -4.998     0.000     (0)  
    HCO2[18O]-      3.896e-06   3.670e-06    -5.409    -5.435    -0.026     (0)  
-   HCO[18O]O-      3.896e-06   3.670e-06    -5.409    -5.435    -0.026     (0)  
    HC[18O]O2-      3.896e-06   3.670e-06    -5.409    -5.435    -0.026     (0)  
+   HCO[18O]O-      3.896e-06   3.670e-06    -5.409    -5.435    -0.026     (0)  
 [18O](0)      0.000e+00
-   O[18O]          0.000e+00   0.000e+00   -63.219   -63.219     0.000     (0)  
-   [18O]2          0.000e+00   0.000e+00   -66.220   -66.220     0.000     (0)  
+   O[18O]          0.000e+00   0.000e+00   -63.489   -63.489     0.000     (0)  
+   [18O]2          0.000e+00   0.000e+00   -66.490   -66.490     0.000     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
   [13C][18O]2(g)   -8.48     -9.98   -1.50  [13C][18O]2
-  [13C]H4(g)      -27.85    -30.71   -2.86  [13C]H4
+  [13C]H4(g)      -27.31    -30.17   -2.86  [13C]H4
   [13C]O2(g)       -3.11     -4.58   -1.47  [13C]O2
   [13C]O[18O](g)   -5.49     -7.28   -1.79  [13C]O[18O]
   [14C][18O]2(g)  -18.55    -20.06   -1.50  [14C][18O]2
-  [14C]H4(g)      -37.93    -40.79   -2.86  [14C]H4
+  [14C]H4(g)      -37.39    -40.25   -2.86  [14C]H4
   [14C]O2(g)      -13.19    -14.66   -1.47  [14C]O2
   [14C]O[18O](g)  -15.57    -17.36   -1.79  [14C]O[18O]
-  [18O]2(g)       -63.93    -66.22   -2.29  [18O]2
+  [18O]2(g)       -64.20    -66.49   -2.29  [18O]2
   C[18O]2(g)       -6.51     -8.02   -1.50  C[18O]2
   Ca[13C][18O]3(s) -11.48     -3.32    8.16  Ca[13C][18O]3
   Ca[13C]O2[18O](s)  -5.63      2.08    7.71  Ca[13C]O2[18O]
@@ -28747,14 +28735,14 @@ O(0)          0.000e+00
   CaCO2[18O](s)    -3.67      4.04    7.71  CaCO2[18O]
   CaCO[18O]2(s)    -6.36      1.34    7.70  CaCO[18O]2
   Calcite          -1.46     -9.94   -8.48  CaCO3
-  CH4(g)          -25.89    -28.75   -2.86  CH4
+  CH4(g)          -25.35    -28.21   -2.86  CH4
   CO2(g)           -1.15     -2.62   -1.47  CO2
   CO[18O](g)       -3.53     -5.32   -1.79  CO[18O]
-  H2(g)           -12.63    -15.78   -3.15  H2
+  H2(g)           -12.50    -15.65   -3.15  H2
   H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
   H2O(g)           -1.51     -0.00    1.51  H2O
-  O2(g)           -57.93    -60.82   -2.89  O2
-  O[18O](g)       -60.63    -63.52   -2.89  O[18O]
+  O2(g)           -58.20    -61.09   -2.89  O2
+  O[18O](g)       -60.90    -63.79   -2.89  O[18O]
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -28841,12 +28829,12 @@ Calcite                                     0.00e+00
 
 Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
 Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
-Alpha 18O O2(aq)/H2O(l)                           1   -2.2373e-09             0
+Alpha 18O O2(aq)/H2O(l)                           1   -2.2795e-09             0
 Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1   -2.5535e-12             0
+Alpha 18O HCO3-/H2O(l)                            1   -4.5519e-12             0
 Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
 Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1   -1.9934e-09             0
+Alpha 18O CO3-2/H2O(l)                            1   -1.8096e-09             0
 Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
 Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
 
@@ -28863,14 +28851,14 @@ Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.503      Charge balance
-                                       pe  =  11.499      Adjusted to redox equilibrium
+                                       pe  =  11.498      Adjusted to redox equilibrium
                         Activity of water  =   0.998
                  Ionic strength (mol/kgw)  =   4.428e-03
                        Mass of water (kg)  =   9.971e-01
                  Total alkalinity (eq/kg)  =   3.009e-03
                        Total CO2 (mol/kg)  =   4.904e-03
                          Temperature (°C)  =  25.00
-                  Electrical balance (eq)  =   1.766e-13
+                  Electrical balance (eq)  =   5.037e-13
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
                                Iterations  =  17
                                   Total H  = 1.110126e+02
@@ -28885,22 +28873,22 @@ Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
    OH-             3.415e-08   3.176e-08    -7.467    -7.498    -0.032     (0)  
    H2O             5.556e+01   9.980e-01     1.745    -0.001     0.000     18.07
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -122.333  -122.333     0.000     (0)  
+   CH4             0.000e+00   0.000e+00  -122.330  -122.330     0.000     (0)  
 C(4)          4.904e-03
    HCO3-           2.915e-03   2.713e-03    -2.535    -2.567    -0.031     (0)  
    CO2             1.921e-03   1.923e-03    -2.716    -2.716     0.000     (0)  
    CaHCO3+         4.102e-05   3.825e-05    -4.387    -4.417    -0.030     (0)  
    CO[18O]         7.989e-06   7.997e-06    -5.097    -5.097     0.000     (0)  
    HCO2[18O]-      5.816e-06   5.413e-06    -5.235    -5.267    -0.031     (0)  
-   HCO[18O]O-      5.816e-06   5.413e-06    -5.235    -5.267    -0.031     (0)  
    HC[18O]O2-      5.816e-06   5.413e-06    -5.235    -5.267    -0.031     (0)  
+   HCO[18O]O-      5.816e-06   5.413e-06    -5.235    -5.267    -0.031     (0)  
    CaCO3           7.501e-07   7.509e-07    -6.125    -6.124     0.000     (0)  
    CO3-2           5.390e-07   4.046e-07    -6.268    -6.393    -0.125     (0)  
    CaHCO2[18O]+    8.184e-08   7.632e-08    -7.087    -7.117    -0.030     (0)  
    CaHCO[18O]O+    8.184e-08   7.632e-08    -7.087    -7.117    -0.030     (0)  
    CaHC[18O]O2+    8.184e-08   7.632e-08    -7.087    -7.117    -0.030     (0)  
-   HCO[18O]2-      1.160e-08   1.080e-08    -7.935    -7.967    -0.031     (0)  
    HC[18O]2O-      1.160e-08   1.080e-08    -7.935    -7.967    -0.031     (0)  
+   HCO[18O]2-      1.160e-08   1.080e-08    -7.935    -7.967    -0.031     (0)  
    HC[18O]O[18O]-   1.160e-08   1.080e-08    -7.935    -7.967    -0.031     (0)  
    C[18O]2         8.305e-09   8.314e-09    -8.081    -8.080     0.000     (0)  
 Ca            1.504e-03
@@ -28909,62 +28897,62 @@ Ca            1.504e-03
    CaCO3           7.501e-07   7.509e-07    -6.125    -6.124     0.000     (0)  
    CaH[13C]O3+     4.525e-07   4.219e-07    -6.344    -6.375    -0.030     (0)  
    CaHCO2[18O]+    8.184e-08   7.632e-08    -7.087    -7.117    -0.030     (0)  
-   CaHCO[18O]O+    8.184e-08   7.632e-08    -7.087    -7.117    -0.030     (0)  
    CaHC[18O]O2+    8.184e-08   7.632e-08    -7.087    -7.117    -0.030     (0)  
+   CaHCO[18O]O+    8.184e-08   7.632e-08    -7.087    -7.117    -0.030     (0)  
    Ca[13C]O3       8.262e-09   8.270e-09    -8.083    -8.082     0.000     (0)  
    CaCO2[18O]      4.490e-09   4.494e-09    -8.348    -8.347     0.000     (0)  
-H(0)          1.407e-39
-   H2              7.037e-40   7.044e-40   -39.153   -39.152     0.000     (0)  
-O(0)          1.679e-14
-   O2              8.360e-15   8.369e-15   -14.078   -14.077     0.000     (0)  
-   O[18O]          3.336e-17   3.339e-17   -16.477   -16.476     0.000     (0)  
+H(0)          1.410e-39
+   H2              7.048e-40   7.055e-40   -39.152   -39.152     0.000     (0)  
+O(0)          1.673e-14
+   O2              8.334e-15   8.342e-15   -14.079   -14.079     0.000     (0)  
+   O[18O]          3.326e-17   3.329e-17   -16.478   -16.478     0.000     (0)  
 [13C](-4)     0.000e+00
-   [13C]H4         0.000e+00   0.000e+00  -124.294  -124.294     0.000     (0)  
+   [13C]H4         0.000e+00   0.000e+00  -124.292  -124.291     0.000     (0)  
 [13C](4)      5.391e-05
    H[13C]O3-       3.215e-05   2.993e-05    -4.493    -4.524    -0.031     (0)  
    [13C]O2         2.101e-05   2.103e-05    -4.678    -4.677     0.000     (0)  
    CaH[13C]O3+     4.525e-07   4.219e-07    -6.344    -6.375    -0.030     (0)  
    [13C]O[18O]     8.736e-08   8.745e-08    -7.059    -7.058     0.000     (0)  
    H[13C]O2[18O]-   6.415e-08   5.971e-08    -7.193    -7.224    -0.031     (0)  
-   H[13C]O[18O]O-   6.415e-08   5.971e-08    -7.193    -7.224    -0.031     (0)  
    H[13C][18O]O2-   6.415e-08   5.971e-08    -7.193    -7.224    -0.031     (0)  
+   H[13C]O[18O]O-   6.415e-08   5.971e-08    -7.193    -7.224    -0.031     (0)  
    Ca[13C]O3       8.262e-09   8.270e-09    -8.083    -8.082     0.000     (0)  
    [13C]O3-2       5.937e-09   4.456e-09    -8.226    -8.351    -0.125     (0)  
-   CaH[13C]O2[18O]+   9.027e-10   8.418e-10    -9.044    -9.075    -0.030     (0)  
    CaH[13C]O[18O]O+   9.027e-10   8.418e-10    -9.044    -9.075    -0.030     (0)  
    CaH[13C][18O]O2+   9.027e-10   8.418e-10    -9.044    -9.075    -0.030     (0)  
+   CaH[13C]O2[18O]+   9.027e-10   8.418e-10    -9.044    -9.075    -0.030     (0)  
    H[13C]O[18O]2-   1.280e-10   1.191e-10    -9.893    -9.924    -0.031     (0)  
    H[13C][18O]2O-   1.280e-10   1.191e-10    -9.893    -9.924    -0.031     (0)  
    H[13C][18O]O[18O]-   1.280e-10   1.191e-10    -9.893    -9.924    -0.031     (0)  
    [13C][18O]2     9.082e-11   9.091e-11   -10.042   -10.041     0.000     (0)  
 [14C](-4)     0.000e+00
-   [14C]H4         0.000e+00   0.000e+00  -134.420  -134.419     0.000     (0)  
+   [14C]H4         0.000e+00   0.000e+00  -134.417  -134.416     0.000     (0)  
 [14C](4)      4.061e-15
    H[14C]O3-       2.430e-15   2.262e-15   -14.614   -14.645    -0.031     (0)  
    [14C]O2         1.574e-15   1.576e-15   -14.803   -14.802     0.000     (0)  
    CaH[14C]O3+     3.420e-17   3.189e-17   -16.466   -16.496    -0.030     (0)  
    [14C]O[18O]     6.547e-18   6.553e-18   -17.184   -17.184     0.000     (0)  
-   H[14C]O2[18O]-   4.849e-18   4.513e-18   -17.314   -17.346    -0.031     (0)  
    H[14C]O[18O]O-   4.849e-18   4.513e-18   -17.314   -17.346    -0.031     (0)  
+   H[14C]O2[18O]-   4.849e-18   4.513e-18   -17.314   -17.346    -0.031     (0)  
    H[14C][18O]O2-   4.849e-18   4.513e-18   -17.314   -17.346    -0.031     (0)  
    Ca[14C]O3       6.236e-19   6.242e-19   -18.205   -18.205     0.000     (0)  
    [14C]O3-2       4.481e-19   3.364e-19   -18.349   -18.473    -0.125     (0)  
    CaH[14C]O2[18O]+   6.824e-20   6.363e-20   -19.166   -19.196    -0.030     (0)  
-   CaH[14C]O[18O]O+   6.824e-20   6.363e-20   -19.166   -19.196    -0.030     (0)  
    CaH[14C][18O]O2+   6.824e-20   6.363e-20   -19.166   -19.196    -0.030     (0)  
+   CaH[14C]O[18O]O+   6.824e-20   6.363e-20   -19.166   -19.196    -0.030     (0)  
    H[14C]O[18O]2-   9.674e-21   9.005e-21   -20.014   -20.046    -0.031     (0)  
-   H[14C][18O]2O-   9.674e-21   9.005e-21   -20.014   -20.046    -0.031     (0)  
    H[14C][18O]O[18O]-   9.674e-21   9.005e-21   -20.014   -20.046    -0.031     (0)  
+   H[14C][18O]2O-   9.674e-21   9.005e-21   -20.014   -20.046    -0.031     (0)  
    [14C][18O]2     6.806e-21   6.813e-21   -20.167   -20.167     0.000     (0)  
 [18O](-2)     1.109e-01
    H2[18O]         1.108e-01   1.991e-03    -0.955    -2.701    -1.746     (0)  
    CO[18O]         7.989e-06   7.997e-06    -5.097    -5.097     0.000     (0)  
-   HCO2[18O]-      5.816e-06   5.413e-06    -5.235    -5.267    -0.031     (0)  
-   HCO[18O]O-      5.816e-06   5.413e-06    -5.235    -5.267    -0.031     (0)  
    HC[18O]O2-      5.816e-06   5.413e-06    -5.235    -5.267    -0.031     (0)  
-[18O](0)      3.343e-17
-   O[18O]          3.336e-17   3.339e-17   -16.477   -16.476     0.000     (0)  
-   [18O]2          3.328e-20   3.331e-20   -19.478   -19.477     0.000     (0)  
+   HCO[18O]O-      5.816e-06   5.413e-06    -5.235    -5.267    -0.031     (0)  
+   HCO2[18O]-      5.816e-06   5.413e-06    -5.235    -5.267    -0.031     (0)  
+[18O](0)      3.332e-17
+   O[18O]          3.326e-17   3.329e-17   -16.478   -16.478     0.000     (0)  
+   [18O]2          3.318e-20   3.321e-20   -19.479   -19.479     0.000     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
@@ -28998,7 +28986,7 @@ O(0)          1.679e-14
   H2(g)           -36.00    -39.15   -3.15  H2
   H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
   H2O(g)           -1.51     -0.00    1.51  H2O
-  O2(g)           -11.18    -14.08   -2.89  O2
+  O2(g)           -11.19    -14.08   -2.89  O2
   O[18O](g)       -13.89    -16.78   -2.89  O[18O]
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
@@ -29086,12 +29074,12 @@ Calcite                                     0.00e+00
 
 Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
 Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
-Alpha 18O O2(aq)/H2O(l)                           1   -2.2771e-09             0
+Alpha 18O O2(aq)/H2O(l)                           1   -2.2545e-09             0
 Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1   -1.9984e-12             0
+Alpha 18O HCO3-/H2O(l)                            1             0             0
 Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
 Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1   -2.0204e-09             0
+Alpha 18O CO3-2/H2O(l)                            1   -1.8202e-09             0
 Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
 Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
 
@@ -29108,14 +29096,14 @@ Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.750      Charge balance
-                                       pe  =  11.241      Adjusted to redox equilibrium
+                                       pe  =  11.210      Adjusted to redox equilibrium
                         Activity of water  =   0.998
                  Ionic strength (mol/kgw)  =   5.871e-03
                        Mass of water (kg)  =   9.971e-01
                  Total alkalinity (eq/kg)  =   4.012e-03
                        Total CO2 (mol/kg)  =   5.400e-03
                          Temperature (°C)  =  25.00
-                  Electrical balance (eq)  =   1.824e-13
+                  Electrical balance (eq)  =   5.094e-13
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
                                Iterations  =   4
                                   Total H  = 1.110126e+02
@@ -29130,22 +29118,22 @@ Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
    OH-             6.090e-08   5.607e-08    -7.215    -7.251    -0.036     (0)  
    H2O             5.556e+01   9.980e-01     1.745    -0.001     0.000     18.07
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -122.370  -122.369     0.001     (0)  
+   CH4             0.000e+00   0.000e+00  -122.123  -122.122     0.001     (0)  
 C(4)          5.400e-03
    HCO3-           3.868e-03   3.565e-03    -2.413    -2.448    -0.035     (0)  
    CO2             1.430e-03   1.432e-03    -2.845    -2.844     0.001     (0)  
    CaHCO3+         6.931e-05   6.403e-05    -4.159    -4.194    -0.034     (0)  
    HCO2[18O]-      7.717e-06   7.113e-06    -5.113    -5.148    -0.035     (0)  
-   HCO[18O]O-      7.717e-06   7.113e-06    -5.113    -5.148    -0.035     (0)  
    HC[18O]O2-      7.717e-06   7.113e-06    -5.113    -5.148    -0.035     (0)  
+   HCO[18O]O-      7.717e-06   7.113e-06    -5.113    -5.148    -0.035     (0)  
    CO[18O]         5.945e-06   5.953e-06    -5.226    -5.225     0.001     (0)  
    CaCO3           2.216e-06   2.219e-06    -5.654    -5.654     0.001     (0)  
    CO3-2           1.300e-06   9.385e-07    -5.886    -6.028    -0.142     (0)  
    CaHCO2[18O]+    1.383e-07   1.277e-07    -6.859    -6.894    -0.034     (0)  
-   CaHCO[18O]O+    1.383e-07   1.277e-07    -6.859    -6.894    -0.034     (0)  
    CaHC[18O]O2+    1.383e-07   1.277e-07    -6.859    -6.894    -0.034     (0)  
-   HCO[18O]2-      1.540e-08   1.419e-08    -7.813    -7.848    -0.035     (0)  
+   CaHCO[18O]O+    1.383e-07   1.277e-07    -6.859    -6.894    -0.034     (0)  
    HC[18O]2O-      1.540e-08   1.419e-08    -7.813    -7.848    -0.035     (0)  
+   HCO[18O]2-      1.540e-08   1.419e-08    -7.813    -7.848    -0.035     (0)  
    HC[18O]O[18O]-   1.540e-08   1.419e-08    -7.813    -7.848    -0.035     (0)  
    CaCO2[18O]      1.326e-08   1.328e-08    -7.877    -7.877     0.001     (0)  
    CO2[18O]-2      7.783e-09   5.618e-09    -8.109    -8.250    -0.142     (0)  
@@ -29156,30 +29144,30 @@ Ca            2.006e-03
    CaCO3           2.216e-06   2.219e-06    -5.654    -5.654     0.001     (0)  
    CaH[13C]O3+     7.650e-07   7.067e-07    -6.116    -6.151    -0.034     (0)  
    CaHCO2[18O]+    1.383e-07   1.277e-07    -6.859    -6.894    -0.034     (0)  
-   CaHCO[18O]O+    1.383e-07   1.277e-07    -6.859    -6.894    -0.034     (0)  
    CaHC[18O]O2+    1.383e-07   1.277e-07    -6.859    -6.894    -0.034     (0)  
+   CaHCO[18O]O+    1.383e-07   1.277e-07    -6.859    -6.894    -0.034     (0)  
    Ca[13C]O3       2.442e-08   2.445e-08    -7.612    -7.612     0.001     (0)  
    CaCO2[18O]      1.326e-08   1.328e-08    -7.877    -7.877     0.001     (0)  
-H(0)          1.483e-39
-   H2              7.415e-40   7.425e-40   -39.130   -39.129     0.001     (0)  
-O(0)          1.510e-14
-   O2              7.521e-15   7.531e-15   -14.124   -14.123     0.001     (0)  
-   O[18O]          3.001e-17   3.005e-17   -16.523   -16.522     0.001     (0)  
+H(0)          1.710e-39
+   H2              8.549e-40   8.560e-40   -39.068   -39.068     0.001     (0)  
+O(0)          1.136e-14
+   O2              5.658e-15   5.666e-15   -14.247   -14.247     0.001     (0)  
+   O[18O]          2.258e-17   2.261e-17   -16.646   -16.646     0.001     (0)  
 [13C](-4)     0.000e+00
-   [13C]H4         0.000e+00   0.000e+00  -124.331  -124.330     0.001     (0)  
+   [13C]H4         0.000e+00   0.000e+00  -124.084  -124.083     0.001     (0)  
 [13C](4)      5.947e-05
    H[13C]O3-       4.269e-05   3.935e-05    -4.370    -4.405    -0.035     (0)  
    [13C]O2         1.564e-05   1.566e-05    -4.806    -4.805     0.001     (0)  
    CaH[13C]O3+     7.650e-07   7.067e-07    -6.116    -6.151    -0.034     (0)  
    H[13C]O2[18O]-   8.518e-08   7.851e-08    -7.070    -7.105    -0.035     (0)  
-   H[13C]O[18O]O-   8.518e-08   7.851e-08    -7.070    -7.105    -0.035     (0)  
    H[13C][18O]O2-   8.518e-08   7.851e-08    -7.070    -7.105    -0.035     (0)  
+   H[13C]O[18O]O-   8.518e-08   7.851e-08    -7.070    -7.105    -0.035     (0)  
    [13C]O[18O]     6.505e-08   6.514e-08    -7.187    -7.186     0.001     (0)  
    Ca[13C]O3       2.442e-08   2.445e-08    -7.612    -7.612     0.001     (0)  
    [13C]O3-2       1.433e-08   1.034e-08    -7.844    -7.985    -0.142     (0)  
+   CaH[13C][18O]O2+   1.526e-09   1.410e-09    -8.816    -8.851    -0.034     (0)  
    CaH[13C]O2[18O]+   1.526e-09   1.410e-09    -8.816    -8.851    -0.034     (0)  
    CaH[13C]O[18O]O+   1.526e-09   1.410e-09    -8.816    -8.851    -0.034     (0)  
-   CaH[13C][18O]O2+   1.526e-09   1.410e-09    -8.816    -8.851    -0.034     (0)  
    H[13C]O[18O]2-   1.699e-10   1.566e-10    -9.770    -9.805    -0.035     (0)  
    H[13C][18O]2O-   1.699e-10   1.566e-10    -9.770    -9.805    -0.035     (0)  
    H[13C][18O]O[18O]-   1.699e-10   1.566e-10    -9.770    -9.805    -0.035     (0)  
@@ -29187,52 +29175,52 @@ O(0)          1.510e-14
    [13C]O2[18O]-2   8.578e-11   6.191e-11   -10.067   -10.208    -0.142     (0)  
    [13C][18O]2     6.763e-11   6.772e-11   -10.170   -10.169     0.001     (0)  
 [14C](-4)     0.000e+00
-   [14C]H4         0.000e+00   0.000e+00  -134.499  -134.499     0.001     (0)  
+   [14C]H4         0.000e+00   0.000e+00  -134.252  -134.251     0.001     (0)  
 [14C](4)      4.061e-15
    H[14C]O3-       2.922e-15   2.694e-15   -14.534   -14.570    -0.035     (0)  
    [14C]O2         1.062e-15   1.063e-15   -14.974   -14.973     0.001     (0)  
    CaH[14C]O3+     5.236e-17   4.837e-17   -16.281   -16.315    -0.034     (0)  
-   H[14C]O2[18O]-   5.831e-18   5.374e-18   -17.234   -17.270    -0.035     (0)  
-   H[14C]O[18O]O-   5.831e-18   5.374e-18   -17.234   -17.270    -0.035     (0)  
    H[14C][18O]O2-   5.831e-18   5.374e-18   -17.234   -17.270    -0.035     (0)  
+   H[14C]O[18O]O-   5.831e-18   5.374e-18   -17.234   -17.270    -0.035     (0)  
+   H[14C]O2[18O]-   5.831e-18   5.374e-18   -17.234   -17.270    -0.035     (0)  
    [14C]O[18O]     4.414e-18   4.420e-18   -17.355   -17.355     0.001     (0)  
    Ca[14C]O3       1.669e-18   1.671e-18   -17.777   -17.777     0.001     (0)  
    [14C]O3-2       9.796e-19   7.070e-19   -18.009   -18.151    -0.142     (0)  
    CaH[14C]O2[18O]+   1.045e-19   9.651e-20   -18.981   -19.015    -0.034     (0)  
-   CaH[14C]O[18O]O+   1.045e-19   9.651e-20   -18.981   -19.015    -0.034     (0)  
    CaH[14C][18O]O2+   1.045e-19   9.651e-20   -18.981   -19.015    -0.034     (0)  
-   H[14C]O[18O]2-   1.163e-20   1.072e-20   -19.934   -19.970    -0.035     (0)  
-   H[14C][18O]2O-   1.163e-20   1.072e-20   -19.934   -19.970    -0.035     (0)  
+   CaH[14C]O[18O]O+   1.045e-19   9.651e-20   -18.981   -19.015    -0.034     (0)  
    H[14C][18O]O[18O]-   1.163e-20   1.072e-20   -19.934   -19.970    -0.035     (0)  
+   H[14C][18O]2O-   1.163e-20   1.072e-20   -19.934   -19.970    -0.035     (0)  
+   H[14C]O[18O]2-   1.163e-20   1.072e-20   -19.934   -19.970    -0.035     (0)  
    Ca[14C]O2[18O]   9.991e-21   1.000e-20   -20.000   -20.000     0.001     (0)  
    [14C]O2[18O]-2   5.863e-21   4.232e-21   -20.232   -20.373    -0.142     (0)  
    [14C][18O]2     4.589e-21   4.595e-21   -20.338   -20.338     0.001     (0)  
 [18O](-2)     1.109e-01
    H2[18O]         1.108e-01   1.991e-03    -0.955    -2.701    -1.746     (0)  
    HCO2[18O]-      7.717e-06   7.113e-06    -5.113    -5.148    -0.035     (0)  
-   HCO[18O]O-      7.717e-06   7.113e-06    -5.113    -5.148    -0.035     (0)  
    HC[18O]O2-      7.717e-06   7.113e-06    -5.113    -5.148    -0.035     (0)  
+   HCO[18O]O-      7.717e-06   7.113e-06    -5.113    -5.148    -0.035     (0)  
    CO[18O]         5.945e-06   5.953e-06    -5.226    -5.225     0.001     (0)  
    CaHCO2[18O]+    1.383e-07   1.277e-07    -6.859    -6.894    -0.034     (0)  
    CaHCO[18O]O+    1.383e-07   1.277e-07    -6.859    -6.894    -0.034     (0)  
    CaHC[18O]O2+    1.383e-07   1.277e-07    -6.859    -6.894    -0.034     (0)  
-[18O](0)      3.007e-17
-   O[18O]          3.001e-17   3.005e-17   -16.523   -16.522     0.001     (0)  
-   [18O]2          2.994e-20   2.998e-20   -19.524   -19.523     0.001     (0)  
+[18O](0)      2.262e-17
+   O[18O]          2.258e-17   2.261e-17   -16.646   -16.646     0.001     (0)  
+   [18O]2          2.252e-20   2.256e-20   -19.647   -19.647     0.001     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
   [13C][18O]2(g)   -8.70    -10.21   -1.50  [13C][18O]2
-  [13C]H4(g)     -121.47   -124.33   -2.86  [13C]H4
+  [13C]H4(g)     -121.22   -124.08   -2.86  [13C]H4
   [13C]O2(g)       -3.34     -4.81   -1.47  [13C]O2
   [13C]O[18O](g)   -5.72     -7.51   -1.79  [13C]O[18O]
   [14C][18O]2(g)  -18.87    -20.37   -1.50  [14C][18O]2
-  [14C]H4(g)     -131.64   -134.50   -2.86  [14C]H4
+  [14C]H4(g)     -131.39   -134.25   -2.86  [14C]H4
   [14C]O2(g)      -13.50    -14.97   -1.47  [14C]O2
   [14C]O[18O](g)  -15.89    -17.67   -1.79  [14C]O[18O]
-  [18O]2(g)       -17.23    -19.52   -2.29  [18O]2
+  [18O]2(g)       -17.36    -19.65   -2.29  [18O]2
   C[18O]2(g)       -6.74     -8.24   -1.50  C[18O]2
   Ca[13C][18O]3(s) -10.42     -2.26    8.16  Ca[13C][18O]3
   Ca[13C]O2[18O](s)  -4.57      3.14    7.71  Ca[13C]O2[18O]
@@ -29246,14 +29234,14 @@ O(0)          1.510e-14
   CaCO2[18O](s)    -2.61      5.10    7.71  CaCO2[18O]
   CaCO[18O]2(s)    -5.30      2.40    7.70  CaCO[18O]2
   Calcite          -0.40     -8.88   -8.48  CaCO3
-  CH4(g)         -119.51   -122.37   -2.86  CH4
+  CH4(g)         -119.26   -122.12   -2.86  CH4
   CO2(g)           -1.38     -2.84   -1.47  CO2
   CO[18O](g)       -3.76     -5.54   -1.79  CO[18O]
-  H2(g)           -35.98    -39.13   -3.15  H2
+  H2(g)           -35.92    -39.07   -3.15  H2
   H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
   H2O(g)           -1.51     -0.00    1.51  H2O
-  O2(g)           -11.23    -14.12   -2.89  O2
-  O[18O](g)       -13.93    -16.82   -2.89  O[18O]
+  O2(g)           -11.35    -14.25   -2.89  O2
+  O[18O](g)       -14.05    -16.95   -2.89  O[18O]
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -29343,12 +29331,12 @@ Calcite                                     5.60e-05
 
 Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
 Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
-Alpha 18O O2(aq)/H2O(l)                           1   -2.2455e-09             0
+Alpha 18O O2(aq)/H2O(l)                           1   -2.2545e-09             0
 Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1    8.8818e-13             0
+Alpha 18O HCO3-/H2O(l)                            1   -2.2204e-13             0
 Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
 Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1   -1.6868e-09             0
+Alpha 18O CO3-2/H2O(l)                            1    -1.653e-09             0
 Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
 Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
 Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
@@ -29368,16 +29356,16 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.989      Charge balance
-                                       pe  =  10.983      Adjusted to redox equilibrium
+                                       pe  =  10.791      Adjusted to redox equilibrium
                         Activity of water  =   0.998
                  Ionic strength (mol/kgw)  =   7.138e-03
                        Mass of water (kg)  =   9.971e-01
                  Total alkalinity (eq/kg)  =   4.902e-03
                        Total CO2 (mol/kg)  =   5.841e-03
                          Temperature (°C)  =  25.00
-                  Electrical balance (eq)  =   1.824e-13
+                  Electrical balance (eq)  =   5.094e-13
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
-                               Iterations  =  80
+                               Iterations  =  77
                                   Total H  = 1.110126e+02
                                   Total O  = 5.540996e+01
 
@@ -29390,24 +29378,24 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
    OH-             1.063e-07   9.713e-08    -6.973    -7.013    -0.039     (0)  
    H2O             5.556e+01   9.980e-01     1.745    -0.001     0.000     18.07
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -122.379  -122.378     0.001     (0)  
+   CH4             0.000e+00   0.000e+00  -120.842  -120.842     0.001     (0)  
 C(4)          5.841e-03
    HCO3-           4.704e-03   4.304e-03    -2.328    -2.366    -0.039     (0)  
    CO2             9.959e-04   9.976e-04    -3.002    -3.001     0.001     (0)  
    CaHCO3+         9.933e-05   9.112e-05    -4.003    -4.040    -0.037     (0)  
-   HCO2[18O]-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    HC[18O]O2-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
+   HCO[18O]O-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
+   HCO2[18O]-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    CaCO3           5.461e-06   5.470e-06    -5.263    -5.262     0.001     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CO3-2           2.802e-06   1.963e-06    -5.553    -5.707    -0.155     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaCO2[18O]      3.269e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
+   HC[18O]O[18O]-   1.873e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HCO[18O]2-      1.873e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HC[18O]2O-      1.873e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
-   HC[18O]O[18O]-   1.873e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    CO2[18O]-2      1.677e-08   1.175e-08    -7.776    -7.930    -0.155     (0)  
 Ca            2.451e-03
    Ca+2            2.345e-03   1.659e-03    -2.630    -2.780    -0.150     (0)  
@@ -29415,50 +29403,50 @@ Ca            2.451e-03
    CaCO3           5.461e-06   5.470e-06    -5.263    -5.262     0.001     (0)  
    CaH[13C]O3+     1.097e-06   1.006e-06    -5.960    -5.997    -0.037     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    Ca[13C]O3       6.023e-08   6.033e-08    -7.220    -7.219     0.001     (0)  
    CaCO2[18O]      3.269e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-H(0)          1.614e-39
-   H2              8.071e-40   8.085e-40   -39.093   -39.092     0.001     (0)  
-O(0)          1.273e-14
-   O2              6.342e-15   6.352e-15   -14.198   -14.197     0.001     (0)  
-   O[18O]          2.531e-17   2.535e-17   -16.597   -16.596     0.001     (0)  
+H(0)          3.910e-39
+   H2              1.955e-39   1.958e-39   -38.709   -38.708     0.001     (0)  
+O(0)          2.171e-15
+   O2              1.081e-15   1.083e-15   -14.966   -14.965     0.001     (0)  
+   O[18O]          4.314e-18   4.321e-18   -17.365   -17.364     0.001     (0)  
 [13C](-4)     0.000e+00
-   [13C]H4         0.000e+00   0.000e+00  -124.340  -124.339     0.001     (0)  
+   [13C]H4         0.000e+00   0.000e+00  -122.803  -122.802     0.001     (0)  
 [13C](4)      6.441e-05
    H[13C]O3-       5.195e-05   4.753e-05    -4.284    -4.323    -0.039     (0)  
    [13C]O2         1.090e-05   1.092e-05    -4.962    -4.962     0.001     (0)  
    CaH[13C]O3+     1.097e-06   1.006e-06    -5.960    -5.997    -0.037     (0)  
-   H[13C]O2[18O]-   1.037e-07   9.483e-08    -6.984    -7.023    -0.039     (0)  
-   H[13C]O[18O]O-   1.037e-07   9.483e-08    -6.984    -7.023    -0.039     (0)  
    H[13C][18O]O2-   1.037e-07   9.483e-08    -6.984    -7.023    -0.039     (0)  
+   H[13C]O[18O]O-   1.037e-07   9.483e-08    -6.984    -7.023    -0.039     (0)  
+   H[13C]O2[18O]-   1.037e-07   9.483e-08    -6.984    -7.023    -0.039     (0)  
    Ca[13C]O3       6.023e-08   6.033e-08    -7.220    -7.219     0.001     (0)  
    [13C]O[18O]     4.534e-08   4.542e-08    -7.343    -7.343     0.001     (0)  
    [13C]O3-2       3.090e-08   2.164e-08    -7.510    -7.665    -0.155     (0)  
+   CaH[13C][18O]O2+   2.189e-09   2.008e-09    -8.660    -8.697    -0.037     (0)  
    CaH[13C]O2[18O]+   2.189e-09   2.008e-09    -8.660    -8.697    -0.037     (0)  
    CaH[13C]O[18O]O+   2.189e-09   2.008e-09    -8.660    -8.697    -0.037     (0)  
-   CaH[13C][18O]O2+   2.189e-09   2.008e-09    -8.660    -8.697    -0.037     (0)  
    Ca[13C]O2[18O]   3.605e-10   3.611e-10    -9.443    -9.442     0.001     (0)  
-   H[13C]O[18O]2-   2.068e-10   1.892e-10    -9.684    -9.723    -0.039     (0)  
-   H[13C][18O]2O-   2.068e-10   1.892e-10    -9.684    -9.723    -0.039     (0)  
    H[13C][18O]O[18O]-   2.068e-10   1.892e-10    -9.684    -9.723    -0.039     (0)  
+   H[13C][18O]2O-   2.068e-10   1.892e-10    -9.684    -9.723    -0.039     (0)  
+   H[13C]O[18O]2-   2.068e-10   1.892e-10    -9.684    -9.723    -0.039     (0)  
    [13C]O2[18O]-2   1.849e-10   1.295e-10    -9.733    -9.888    -0.155     (0)  
 [14C](-4)     0.000e+00
-   [14C]H4         0.000e+00   0.000e+00  -134.547  -134.547     0.001     (0)  
+   [14C]H4         0.000e+00   0.000e+00  -133.011  -133.010     0.001     (0)  
 [14C](4)      4.023e-15
    H[14C]O3-       3.250e-15   2.973e-15   -14.488   -14.527    -0.039     (0)  
    [14C]O2         6.762e-16   6.773e-16   -15.170   -15.169     0.001     (0)  
    CaH[14C]O3+     6.862e-17   6.295e-17   -16.164   -16.201    -0.037     (0)  
-   H[14C]O2[18O]-   6.483e-18   5.931e-18   -17.188   -17.227    -0.039     (0)  
-   H[14C]O[18O]O-   6.483e-18   5.931e-18   -17.188   -17.227    -0.039     (0)  
    H[14C][18O]O2-   6.483e-18   5.931e-18   -17.188   -17.227    -0.039     (0)  
+   H[14C]O[18O]O-   6.483e-18   5.931e-18   -17.188   -17.227    -0.039     (0)  
+   H[14C]O2[18O]-   6.483e-18   5.931e-18   -17.188   -17.227    -0.039     (0)  
    Ca[14C]O3       3.762e-18   3.768e-18   -17.425   -17.424     0.001     (0)  
    [14C]O[18O]     2.812e-18   2.816e-18   -17.551   -17.550     0.001     (0)  
    [14C]O3-2       1.930e-18   1.352e-18   -17.715   -17.869    -0.155     (0)  
    CaH[14C]O2[18O]+   1.369e-19   1.256e-19   -18.864   -18.901    -0.037     (0)  
-   CaH[14C]O[18O]O+   1.369e-19   1.256e-19   -18.864   -18.901    -0.037     (0)  
    CaH[14C][18O]O2+   1.369e-19   1.256e-19   -18.864   -18.901    -0.037     (0)  
+   CaH[14C]O[18O]O+   1.369e-19   1.256e-19   -18.864   -18.901    -0.037     (0)  
    Ca[14C]O2[18O]   2.252e-20   2.255e-20   -19.648   -19.647     0.001     (0)  
    H[14C]O[18O]2-   1.294e-20   1.183e-20   -19.888   -19.927    -0.039     (0)  
    H[14C][18O]2O-   1.294e-20   1.183e-20   -19.888   -19.927    -0.039     (0)  
@@ -29467,29 +29455,29 @@ O(0)          1.273e-14
 [18O](-2)     1.109e-01
    H2[18O]         1.108e-01   1.991e-03    -0.955    -2.701    -1.746     (0)  
    HCO2[18O]-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    HC[18O]O2-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
+   HCO[18O]O-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-[18O](0)      2.536e-17
-   O[18O]          2.531e-17   2.535e-17   -16.597   -16.596     0.001     (0)  
-   [18O]2          2.524e-20   2.529e-20   -19.598   -19.597     0.001     (0)  
+   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+[18O](0)      4.323e-18
+   O[18O]          4.314e-18   4.321e-18   -17.365   -17.364     0.001     (0)  
+   [18O]2          4.304e-21   4.311e-21   -20.366   -20.365     0.001     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
   [13C][18O]2(g)   -8.86    -10.36   -1.50  [13C][18O]2
-  [13C]H4(g)     -121.48   -124.34   -2.86  [13C]H4
+  [13C]H4(g)     -119.94   -122.80   -2.86  [13C]H4
   [13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
   [13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
   [14C][18O]2(g)  -19.07    -20.57   -1.50  [14C][18O]2
-  [14C]H4(g)     -131.69   -134.55   -2.86  [14C]H4
+  [14C]H4(g)     -130.15   -133.01   -2.86  [14C]H4
   [14C]O2(g)      -13.70    -15.17   -1.47  [14C]O2
   [14C]O[18O](g)  -16.08    -17.87   -1.79  [14C]O[18O]
-  [18O]2(g)       -17.31    -19.60   -2.29  [18O]2
+  [18O]2(g)       -18.08    -20.37   -2.29  [18O]2
   C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
   Ca[13C][18O]3(s) -10.03     -1.87    8.16  Ca[13C][18O]3
   Ca[13C]O2[18O](s)  -4.17      3.53    7.71  Ca[13C]O2[18O]
@@ -29503,14 +29491,14 @@ O(0)          1.273e-14
   CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
   CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
   Calcite          -0.01     -8.49   -8.48  CaCO3
-  CH4(g)         -119.52   -122.38   -2.86  CH4
+  CH4(g)         -117.98   -120.84   -2.86  CH4
   CO2(g)           -1.53     -3.00   -1.47  CO2
   CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-  H2(g)           -35.94    -39.09   -3.15  H2
+  H2(g)           -35.56    -38.71   -3.15  H2
   H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
   H2O(g)           -1.51     -0.00    1.51  H2O
-  O2(g)           -11.30    -14.20   -2.89  O2
-  O[18O](g)       -14.00    -16.90   -2.89  O[18O]
+  O2(g)           -12.07    -14.97   -2.89  O2
+  O[18O](g)       -14.77    -17.67   -2.89  O[18O]
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -29574,23 +29562,24 @@ Calcite                                     5.56e-04
 
      R(18O)              	 1.99518e-03	        -4.9954  permil    
      R(13C)              	 1.10383e-02	        -12.693  permil    
-     R(14C)              	 6.34987e-13	         54.001  pmc       
+     R(14C)              	 6.34990e-13	         54.001  pmc       
      R(18O) H2O(l)       	 1.99518e-03	        -4.9969  permil    
      R(18O) OH-          	 1.92121e-03	        -41.884  permil    
      R(18O) H3O+         	 2.04132e-03	         18.011  permil    
-     R(18O) O2(aq)       	 1.99518e-03	        -4.9969  permil    
      R(13C) CO2(aq)      	 1.09593e-02	        -19.759  permil    
-     R(14C) CO2(aq)      	 6.25925e-13	          53.23  pmc       
+     R(14C) CO2(aq)      	 6.25927e-13	          53.23  pmc       
      R(18O) CO2(aq)      	 2.07915e-03	         36.877  permil    
      R(18O) HCO3-        	 1.99518e-03	        -4.9969  permil    
      R(13C) HCO3-        	 1.10546e-02	        -11.231  permil    
-     R(14C) HCO3-        	 6.36863e-13	          54.16  pmc       
+     R(14C) HCO3-        	 6.36865e-13	          54.16  pmc       
      R(18O) CO3-2        	 1.99518e-03	        -4.9969  permil    
      R(13C) CO3-2        	 1.10388e-02	         -12.65  permil    
-     R(14C) CO3-2        	 6.35036e-13	         54.005  pmc       
+     R(14C) CO3-2        	 6.35038e-13	         54.005  pmc       
+     R(13C) CH4(aq)      	 1.09593e-02	        -19.759  permil    
+     R(14C) CH4(aq)      	 6.25927e-13	          53.23  pmc       
      R(18O) Calcite      	 2.05262e-03	         23.649  permil    
      R(13C) Calcite      	 1.10765e-02	        -9.2726  permil    
-     R(14C) Calcite      	 6.39388e-13	         54.375  pmc       
+     R(14C) Calcite      	 6.39390e-13	         54.375  pmc       
 
 --------------------------------Isotope Alphas---------------------------------
 
@@ -29600,14 +29589,15 @@ Calcite                                     5.56e-04
 
 Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
 Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
-Alpha 18O O2(aq)/H2O(l)                           1   -2.2552e-09             0
 Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1   -4.5519e-12             0
+Alpha 18O HCO3-/H2O(l)                            1   -1.9984e-12             0
 Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
 Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1   -1.5969e-09             0
+Alpha 18O CO3-2/H2O(l)                            1    -1.637e-09             0
 Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
 Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
+Alpha 13C CH4(aq)/CO2(aq)                         1    1.3323e-11             0
+Alpha 14C CH4(aq)/CO2(aq)                         1    1.1324e-11             0
 Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
 Alpha 13C Calcite/CO2(aq)                    1.0107        10.641        10.641
 Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
@@ -29625,16 +29615,16 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.989      Charge balance
-                                       pe  =  10.893      Adjusted to redox equilibrium
+                                       pe  =  -1.460      Adjusted to redox equilibrium
                         Activity of water  =   0.998
                  Ionic strength (mol/kgw)  =   7.138e-03
                        Mass of water (kg)  =   9.971e-01
                  Total alkalinity (eq/kg)  =   4.902e-03
                        Total CO2 (mol/kg)  =   5.841e-03
                          Temperature (°C)  =  25.00
-                  Electrical balance (eq)  =   1.824e-13
+                  Electrical balance (eq)  =   4.012e-13
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
-                               Iterations  =   5
+                               Iterations  =  19
                                   Total H  = 1.110126e+02
                                   Total O  = 5.540996e+01
 
@@ -29646,14 +29636,14 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
    H3O+            1.111e-07   1.027e-07    -6.954    -6.989    -0.034      0.00
    OH-             1.063e-07   9.713e-08    -6.973    -7.013    -0.039     (0)  
    H2O             5.556e+01   9.980e-01     1.745    -0.001     0.000     18.07
-C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -121.655  -121.655     0.001     (0)  
+C(-4)         1.483e-23
+   CH4             1.483e-23   1.486e-23   -22.829   -22.828     0.001     (0)  
 C(4)          5.841e-03
    HCO3-           4.704e-03   4.304e-03    -2.328    -2.366    -0.039     (0)  
    CO2             9.959e-04   9.975e-04    -3.002    -3.001     0.001     (0)  
    CaHCO3+         9.933e-05   9.112e-05    -4.003    -4.040    -0.037     (0)  
-   HCO2[18O]-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    HCO[18O]O-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
+   HCO2[18O]-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    HC[18O]O2-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    CaCO3           5.461e-06   5.470e-06    -5.263    -5.262     0.001     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
@@ -29662,9 +29652,9 @@ C(4)          5.841e-03
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaCO2[18O]      3.269e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
+   HC[18O]O[18O]-   1.873e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HCO[18O]2-      1.873e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HC[18O]2O-      1.873e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
-   HC[18O]O[18O]-   1.873e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    CO2[18O]-2      1.677e-08   1.175e-08    -7.776    -7.930    -0.155     (0)  
 Ca            2.451e-03
    Ca+2            2.345e-03   1.659e-03    -2.630    -2.780    -0.150     (0)  
@@ -29672,23 +29662,23 @@ Ca            2.451e-03
    CaCO3           5.461e-06   5.470e-06    -5.263    -5.262     0.001     (0)  
    CaH[13C]O3+     1.098e-06   1.007e-06    -5.959    -5.997    -0.037     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    Ca[13C]O3       6.028e-08   6.038e-08    -7.220    -7.219     0.001     (0)  
    CaCO2[18O]      3.269e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-H(0)          2.449e-39
-   H2              1.224e-39   1.226e-39   -38.912   -38.911     0.001     (0)  
-O(0)          5.535e-15
-   O2              2.756e-15   2.761e-15   -14.560   -14.559     0.001     (0)  
-   O[18O]          1.100e-17   1.102e-17   -16.959   -16.958     0.001     (0)  
-[13C](-4)     0.000e+00
-   [13C]H4         0.000e+00   0.000e+00  -123.616  -123.615     0.001     (0)  
+H(0)          1.246e-14
+   H2              6.231e-15   6.241e-15   -14.205   -14.205     0.001     (0)  
+O(0)          0.000e+00
+   O2              0.000e+00   0.000e+00   -63.973   -63.972     0.001     (0)  
+   O[18O]          0.000e+00   0.000e+00   -66.372   -66.371     0.001     (0)  
+[13C](-4)     1.626e-25
+   [13C]H4         1.626e-25   1.628e-25   -24.789   -24.788     0.001     (0)  
 [13C](4)      6.447e-05
    H[13C]O3-       5.200e-05   4.757e-05    -4.284    -4.323    -0.039     (0)  
    [13C]O2         1.091e-05   1.093e-05    -4.962    -4.961     0.001     (0)  
    CaH[13C]O3+     1.098e-06   1.007e-06    -5.959    -5.997    -0.037     (0)  
-   H[13C]O2[18O]-   1.038e-07   9.492e-08    -6.984    -7.023    -0.039     (0)  
    H[13C]O[18O]O-   1.038e-07   9.492e-08    -6.984    -7.023    -0.039     (0)  
+   H[13C]O2[18O]-   1.038e-07   9.492e-08    -6.984    -7.023    -0.039     (0)  
    H[13C][18O]O2-   1.038e-07   9.492e-08    -6.984    -7.023    -0.039     (0)  
    Ca[13C]O3       6.028e-08   6.038e-08    -7.220    -7.219     0.001     (0)  
    [13C]O[18O]     4.539e-08   4.546e-08    -7.343    -7.342     0.001     (0)  
@@ -29697,56 +29687,56 @@ O(0)          5.535e-15
    CaH[13C]O[18O]O+   2.191e-09   2.010e-09    -8.659    -8.697    -0.037     (0)  
    CaH[13C][18O]O2+   2.191e-09   2.010e-09    -8.659    -8.697    -0.037     (0)  
    Ca[13C]O2[18O]   3.608e-10   3.614e-10    -9.443    -9.442     0.001     (0)  
-   H[13C]O[18O]2-   2.070e-10   1.894e-10    -9.684    -9.723    -0.039     (0)  
-   H[13C][18O]2O-   2.070e-10   1.894e-10    -9.684    -9.723    -0.039     (0)  
    H[13C][18O]O[18O]-   2.070e-10   1.894e-10    -9.684    -9.723    -0.039     (0)  
+   H[13C][18O]2O-   2.070e-10   1.894e-10    -9.684    -9.723    -0.039     (0)  
+   H[13C]O[18O]2-   2.070e-10   1.894e-10    -9.684    -9.723    -0.039     (0)  
    [13C]O2[18O]-2   1.851e-10   1.297e-10    -9.733    -9.887    -0.155     (0)  
-[14C](-4)     0.000e+00
-   [14C]H4         0.000e+00   0.000e+00  -133.859  -133.858     0.001     (0)  
+[14C](-4)     9.285e-36
+   [14C]H4         9.285e-36   9.301e-36   -35.032   -35.031     0.001     (0)  
 [14C](4)      3.709e-15
    H[14C]O3-       2.996e-15   2.741e-15   -14.523   -14.562    -0.039     (0)  
    [14C]O2         6.234e-16   6.244e-16   -15.205   -15.205     0.001     (0)  
    CaH[14C]O3+     6.326e-17   5.803e-17   -16.199   -16.236    -0.037     (0)  
-   H[14C]O2[18O]-   5.977e-18   5.468e-18   -17.224   -17.262    -0.039     (0)  
-   H[14C]O[18O]O-   5.977e-18   5.468e-18   -17.224   -17.262    -0.039     (0)  
    H[14C][18O]O2-   5.977e-18   5.468e-18   -17.224   -17.262    -0.039     (0)  
+   H[14C]O[18O]O-   5.977e-18   5.468e-18   -17.224   -17.262    -0.039     (0)  
+   H[14C]O2[18O]-   5.977e-18   5.468e-18   -17.224   -17.262    -0.039     (0)  
    Ca[14C]O3       3.468e-18   3.474e-18   -17.460   -17.459     0.001     (0)  
    [14C]O[18O]     2.592e-18   2.596e-18   -17.586   -17.586     0.001     (0)  
    [14C]O3-2       1.779e-18   1.246e-18   -17.750   -17.904    -0.155     (0)  
    CaH[14C]O2[18O]+   1.262e-19   1.158e-19   -18.899   -18.936    -0.037     (0)  
-   CaH[14C]O[18O]O+   1.262e-19   1.158e-19   -18.899   -18.936    -0.037     (0)  
    CaH[14C][18O]O2+   1.262e-19   1.158e-19   -18.899   -18.936    -0.037     (0)  
+   CaH[14C]O[18O]O+   1.262e-19   1.158e-19   -18.899   -18.936    -0.037     (0)  
    Ca[14C]O2[18O]   2.076e-20   2.079e-20   -19.683   -19.682     0.001     (0)  
-   H[14C]O[18O]2-   1.193e-20   1.091e-20   -19.924   -19.962    -0.039     (0)  
    H[14C][18O]2O-   1.193e-20   1.091e-20   -19.924   -19.962    -0.039     (0)  
    H[14C][18O]O[18O]-   1.193e-20   1.091e-20   -19.924   -19.962    -0.039     (0)  
+   H[14C]O[18O]2-   1.193e-20   1.091e-20   -19.924   -19.962    -0.039     (0)  
    [14C]O2[18O]-2   1.065e-20   7.460e-21   -19.973   -20.127    -0.155     (0)  
 [18O](-2)     1.109e-01
    H2[18O]         1.108e-01   1.991e-03    -0.955    -2.701    -1.746     (0)  
    HCO2[18O]-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    HC[18O]O2-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
+   HCO[18O]O-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-[18O](0)      1.102e-17
-   O[18O]          1.100e-17   1.102e-17   -16.959   -16.958     0.001     (0)  
-   [18O]2          1.097e-20   1.099e-20   -19.960   -19.959     0.001     (0)  
+[18O](0)      0.000e+00
+   O[18O]          0.000e+00   0.000e+00   -66.372   -66.371     0.001     (0)  
+   [18O]2          0.000e+00   0.000e+00   -69.373   -69.372     0.001     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
   [13C][18O]2(g)   -8.86    -10.36   -1.50  [13C][18O]2
-  [13C]H4(g)     -120.75   -123.61   -2.86  [13C]H4
+  [13C]H4(g)      -21.93    -24.79   -2.86  [13C]H4
   [13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
   [13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
   [14C][18O]2(g)  -19.10    -20.60   -1.50  [14C][18O]2
-  [14C]H4(g)     -131.00   -133.86   -2.86  [14C]H4
+  [14C]H4(g)      -32.17    -35.03   -2.86  [14C]H4
   [14C]O2(g)      -13.74    -15.20   -1.47  [14C]O2
   [14C]O[18O](g)  -16.12    -17.90   -1.79  [14C]O[18O]
-  [18O]2(g)       -17.67    -19.96   -2.29  [18O]2
+  [18O]2(g)       -67.08    -69.37   -2.29  [18O]2
   C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
   Ca[13C][18O]3(s) -10.03     -1.87    8.16  Ca[13C][18O]3
   Ca[13C]O2[18O](s)  -4.17      3.53    7.71  Ca[13C]O2[18O]
@@ -29760,14 +29750,14 @@ O(0)          5.535e-15
   CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
   CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
   Calcite          -0.01     -8.49   -8.48  CaCO3
-  CH4(g)         -118.79   -121.65   -2.86  CH4
+  CH4(g)          -19.97    -22.83   -2.86  CH4
   CO2(g)           -1.53     -3.00   -1.47  CO2
   CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-  H2(g)           -35.76    -38.91   -3.15  H2
+  H2(g)           -11.05    -14.20   -3.15  H2
   H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
   H2O(g)           -1.51     -0.00    1.51  H2O
-  O2(g)           -11.67    -14.56   -2.89  O2
-  O[18O](g)       -14.37    -17.26   -2.89  O[18O]
+  O2(g)           -61.08    -63.97   -2.89  O2
+  O[18O](g)       -63.78    -66.67   -2.89  O[18O]
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -29831,23 +29821,23 @@ Calcite                                     1.06e-03
 
      R(18O)              	 1.99518e-03	        -4.9952  permil    
      R(13C)              	 1.10474e-02	        -11.877  permil    
-     R(14C)              	 5.89002e-13	          50.09  pmc       
+     R(14C)              	 5.89005e-13	          50.09  pmc       
      R(18O) H2O(l)       	 1.99518e-03	        -4.9968  permil    
      R(18O) OH-          	 1.92121e-03	        -41.884  permil    
      R(18O) H3O+         	 2.04132e-03	         18.011  permil    
      R(18O) O2(aq)       	 1.99518e-03	        -4.9968  permil    
      R(13C) CO2(aq)      	 1.09684e-02	        -18.949  permil    
-     R(14C) CO2(aq)      	 5.80595e-13	         49.375  pmc       
+     R(14C) CO2(aq)      	 5.80599e-13	         49.375  pmc       
      R(18O) CO2(aq)      	 2.07915e-03	         36.877  permil    
      R(18O) HCO3-        	 1.99518e-03	        -4.9968  permil    
      R(13C) HCO3-        	 1.10638e-02	        -10.413  permil    
-     R(14C) HCO3-        	 5.90741e-13	         50.238  pmc       
+     R(14C) HCO3-        	 5.90745e-13	         50.238  pmc       
      R(18O) CO3-2        	 1.99518e-03	        -4.9968  permil    
      R(13C) CO3-2        	 1.10479e-02	        -11.834  permil    
-     R(14C) CO3-2        	 5.89047e-13	         50.094  pmc       
+     R(14C) CO3-2        	 5.89051e-13	         50.094  pmc       
      R(18O) Calcite      	 2.05262e-03	         23.649  permil    
      R(13C) Calcite      	 1.10857e-02	        -8.4535  permil    
-     R(14C) Calcite      	 5.93084e-13	         50.437  pmc       
+     R(14C) Calcite      	 5.93088e-13	         50.437  pmc       
 
 --------------------------------Isotope Alphas---------------------------------
 
@@ -29857,12 +29847,12 @@ Calcite                                     1.06e-03
 
 Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
 Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
-Alpha 18O O2(aq)/H2O(l)                           1   -2.2345e-09             0
+Alpha 18O O2(aq)/H2O(l)                           1   -2.2516e-09             0
 Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1   -4.1078e-12             0
+Alpha 18O HCO3-/H2O(l)                            1    -4.996e-12             0
 Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
 Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1   -1.6426e-09             0
+Alpha 18O CO3-2/H2O(l)                            1   -1.6414e-09             0
 Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
 Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
 Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
@@ -29882,16 +29872,16 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.989      Charge balance
-                                       pe  =  11.211      Adjusted to redox equilibrium
+                                       pe  =  10.997      Adjusted to redox equilibrium
                         Activity of water  =   0.998
                  Ionic strength (mol/kgw)  =   7.138e-03
                        Mass of water (kg)  =   9.971e-01
                  Total alkalinity (eq/kg)  =   4.902e-03
                        Total CO2 (mol/kg)  =   5.840e-03
                          Temperature (°C)  =  25.00
-                  Electrical balance (eq)  =   1.824e-13
+                  Electrical balance (eq)  =   3.128e-13
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
-                               Iterations  =   4
+                               Iterations  =  15
                                   Total H  = 1.110126e+02
                                   Total O  = 5.540996e+01
 
@@ -29904,24 +29894,24 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
    OH-             1.063e-07   9.713e-08    -6.973    -7.013    -0.039     (0)  
    H2O             5.556e+01   9.980e-01     1.745    -0.001     0.000     18.07
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -124.198  -124.198     0.001     (0)  
+   CH4             0.000e+00   0.000e+00  -122.489  -122.488     0.001     (0)  
 C(4)          5.840e-03
    HCO3-           4.704e-03   4.304e-03    -2.328    -2.366    -0.039     (0)  
    CO2             9.959e-04   9.975e-04    -3.002    -3.001     0.001     (0)  
    CaHCO3+         9.933e-05   9.112e-05    -4.003    -4.040    -0.037     (0)  
    HCO2[18O]-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    HC[18O]O2-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
+   HCO[18O]O-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    CaCO3           5.461e-06   5.470e-06    -5.263    -5.262     0.001     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CO3-2           2.801e-06   1.963e-06    -5.553    -5.707    -0.155     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaCO2[18O]      3.269e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
+   HC[18O]O[18O]-   1.873e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HCO[18O]2-      1.873e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HC[18O]2O-      1.873e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
-   HC[18O]O[18O]-   1.873e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    CO2[18O]-2      1.677e-08   1.175e-08    -7.776    -7.930    -0.155     (0)  
 Ca            2.451e-03
    Ca+2            2.345e-03   1.659e-03    -2.630    -2.780    -0.150     (0)  
@@ -29929,81 +29919,81 @@ Ca            2.451e-03
    CaCO3           5.461e-06   5.470e-06    -5.263    -5.262     0.001     (0)  
    CaH[13C]O3+     1.099e-06   1.008e-06    -5.959    -5.996    -0.037     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    Ca[13C]O3       6.033e-08   6.043e-08    -7.219    -7.219     0.001     (0)  
    CaCO2[18O]      3.269e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-H(0)          5.664e-40
-   H2              2.832e-40   2.837e-40   -39.548   -39.547     0.001     (0)  
-O(0)          1.034e-13
-   O2              5.150e-14   5.159e-14   -13.288   -13.287     0.001     (0)  
-   O[18O]          2.055e-16   2.059e-16   -15.687   -15.686     0.001     (0)  
+H(0)          1.515e-39
+   H2              7.576e-40   7.588e-40   -39.121   -39.120     0.001     (0)  
+O(0)          1.445e-14
+   O2              7.198e-15   7.210e-15   -14.143   -14.142     0.001     (0)  
+   O[18O]          2.872e-17   2.877e-17   -16.542   -16.541     0.001     (0)  
 [13C](-4)     0.000e+00
-   [13C]H4         0.000e+00   0.000e+00  -126.158  -126.158     0.001     (0)  
+   [13C]H4         0.000e+00   0.000e+00  -124.449  -124.448     0.001     (0)  
 [13C](4)      6.452e-05
    H[13C]O3-       5.204e-05   4.761e-05    -4.284    -4.322    -0.039     (0)  
    [13C]O2         1.092e-05   1.094e-05    -4.962    -4.961     0.001     (0)  
    CaH[13C]O3+     1.099e-06   1.008e-06    -5.959    -5.996    -0.037     (0)  
    H[13C]O2[18O]-   1.038e-07   9.500e-08    -6.984    -7.022    -0.039     (0)  
-   H[13C]O[18O]O-   1.038e-07   9.500e-08    -6.984    -7.022    -0.039     (0)  
    H[13C][18O]O2-   1.038e-07   9.500e-08    -6.984    -7.022    -0.039     (0)  
+   H[13C]O[18O]O-   1.038e-07   9.500e-08    -6.984    -7.022    -0.039     (0)  
    Ca[13C]O3       6.033e-08   6.043e-08    -7.219    -7.219     0.001     (0)  
    [13C]O[18O]     4.542e-08   4.550e-08    -7.343    -7.342     0.001     (0)  
    [13C]O3-2       3.095e-08   2.168e-08    -7.509    -7.664    -0.155     (0)  
-   CaH[13C]O2[18O]+   2.193e-09   2.011e-09    -8.659    -8.696    -0.037     (0)  
    CaH[13C]O[18O]O+   2.193e-09   2.011e-09    -8.659    -8.696    -0.037     (0)  
    CaH[13C][18O]O2+   2.193e-09   2.011e-09    -8.659    -8.696    -0.037     (0)  
+   CaH[13C]O2[18O]+   2.193e-09   2.011e-09    -8.659    -8.696    -0.037     (0)  
    Ca[13C]O2[18O]   3.611e-10   3.617e-10    -9.442    -9.442     0.001     (0)  
-   H[13C]O[18O]2-   2.072e-10   1.895e-10    -9.684    -9.722    -0.039     (0)  
-   H[13C][18O]2O-   2.072e-10   1.895e-10    -9.684    -9.722    -0.039     (0)  
    H[13C][18O]O[18O]-   2.072e-10   1.895e-10    -9.684    -9.722    -0.039     (0)  
+   H[13C][18O]2O-   2.072e-10   1.895e-10    -9.684    -9.722    -0.039     (0)  
+   H[13C]O[18O]2-   2.072e-10   1.895e-10    -9.684    -9.722    -0.039     (0)  
    [13C]O2[18O]-2   1.853e-10   1.298e-10    -9.732    -9.887    -0.155     (0)  
 [14C](-4)     0.000e+00
-   [14C]H4         0.000e+00   0.000e+00  -136.435  -136.434     0.001     (0)  
+   [14C]H4         0.000e+00   0.000e+00  -134.725  -134.725     0.001     (0)  
 [14C](4)      3.440e-15
    H[14C]O3-       2.779e-15   2.542e-15   -14.556   -14.595    -0.039     (0)  
    [14C]O2         5.782e-16   5.792e-16   -15.238   -15.237     0.001     (0)  
    CaH[14C]O3+     5.868e-17   5.383e-17   -16.232   -16.269    -0.037     (0)  
-   H[14C]O2[18O]-   5.544e-18   5.072e-18   -17.256   -17.295    -0.039     (0)  
-   H[14C]O[18O]O-   5.544e-18   5.072e-18   -17.256   -17.295    -0.039     (0)  
    H[14C][18O]O2-   5.544e-18   5.072e-18   -17.256   -17.295    -0.039     (0)  
+   H[14C]O[18O]O-   5.544e-18   5.072e-18   -17.256   -17.295    -0.039     (0)  
+   H[14C]O2[18O]-   5.544e-18   5.072e-18   -17.256   -17.295    -0.039     (0)  
    Ca[14C]O3       3.217e-18   3.222e-18   -17.493   -17.492     0.001     (0)  
    [14C]O[18O]     2.404e-18   2.408e-18   -17.619   -17.618     0.001     (0)  
    [14C]O3-2       1.650e-18   1.156e-18   -17.782   -17.937    -0.155     (0)  
    CaH[14C]O2[18O]+   1.171e-19   1.074e-19   -18.932   -18.969    -0.037     (0)  
-   CaH[14C]O[18O]O+   1.171e-19   1.074e-19   -18.932   -18.969    -0.037     (0)  
    CaH[14C][18O]O2+   1.171e-19   1.074e-19   -18.932   -18.969    -0.037     (0)  
+   CaH[14C]O[18O]O+   1.171e-19   1.074e-19   -18.932   -18.969    -0.037     (0)  
    Ca[14C]O2[18O]   1.925e-20   1.929e-20   -19.715   -19.715     0.001     (0)  
+   H[14C][18O]O[18O]-   1.106e-20   1.012e-20   -19.956   -19.995    -0.039     (0)  
    H[14C]O[18O]2-   1.106e-20   1.012e-20   -19.956   -19.995    -0.039     (0)  
    H[14C][18O]2O-   1.106e-20   1.012e-20   -19.956   -19.995    -0.039     (0)  
-   H[14C][18O]O[18O]-   1.106e-20   1.012e-20   -19.956   -19.995    -0.039     (0)  
-   [14C]O2[18O]-2   9.877e-21   6.919e-21   -20.005   -20.160    -0.155     (0)  
+   [14C]O2[18O]-2   9.877e-21   6.920e-21   -20.005   -20.160    -0.155     (0)  
 [18O](-2)     1.109e-01
    H2[18O]         1.108e-01   1.991e-03    -0.955    -2.701    -1.746     (0)  
    HCO2[18O]-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    HC[18O]O2-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
+   HCO[18O]O-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-[18O](0)      2.059e-16
-   O[18O]          2.055e-16   2.059e-16   -15.687   -15.686     0.001     (0)  
-   [18O]2          2.050e-19   2.054e-19   -18.688   -18.687     0.001     (0)  
+   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+[18O](0)      2.878e-17
+   O[18O]          2.872e-17   2.877e-17   -16.542   -16.541     0.001     (0)  
+   [18O]2          2.865e-20   2.870e-20   -19.543   -19.542     0.001     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
   [13C][18O]2(g)   -8.86    -10.36   -1.50  [13C][18O]2
-  [13C]H4(g)     -123.30   -126.16   -2.86  [13C]H4
+  [13C]H4(g)     -121.59   -124.45   -2.86  [13C]H4
   [13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
   [13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
   [14C][18O]2(g)  -19.13    -20.64   -1.50  [14C][18O]2
-  [14C]H4(g)     -133.57   -136.43   -2.86  [14C]H4
+  [14C]H4(g)     -131.86   -134.72   -2.86  [14C]H4
   [14C]O2(g)      -13.77    -15.24   -1.47  [14C]O2
   [14C]O[18O](g)  -16.15    -17.94   -1.79  [14C]O[18O]
-  [18O]2(g)       -16.40    -18.69   -2.29  [18O]2
+  [18O]2(g)       -17.25    -19.54   -2.29  [18O]2
   C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
   Ca[13C][18O]3(s) -10.03     -1.87    8.16  Ca[13C][18O]3
   Ca[13C]O2[18O](s)  -4.17      3.53    7.71  Ca[13C]O2[18O]
@@ -30017,14 +30007,14 @@ O(0)          1.034e-13
   CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
   CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
   Calcite          -0.01     -8.49   -8.48  CaCO3
-  CH4(g)         -121.34   -124.20   -2.86  CH4
+  CH4(g)         -119.63   -122.49   -2.86  CH4
   CO2(g)           -1.53     -3.00   -1.47  CO2
   CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-  H2(g)           -36.40    -39.55   -3.15  H2
+  H2(g)           -35.97    -39.12   -3.15  H2
   H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
   H2O(g)           -1.51     -0.00    1.51  H2O
-  O2(g)           -10.40    -13.29   -2.89  O2
-  O[18O](g)       -13.10    -15.99   -2.89  O[18O]
+  O2(g)           -11.25    -14.14   -2.89  O2
+  O[18O](g)       -13.95    -16.84   -2.89  O[18O]
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -30088,23 +30078,23 @@ Calcite                                     1.56e-03
 
      R(18O)              	 1.99518e-03	        -4.9951  permil    
      R(13C)              	 1.10553e-02	        -11.171  permil    
-     R(14C)              	 5.49227e-13	         46.707  pmc       
+     R(14C)              	 5.49230e-13	         46.708  pmc       
      R(18O) H2O(l)       	 1.99518e-03	        -4.9966  permil    
      R(18O) OH-          	 1.92121e-03	        -41.884  permil    
      R(18O) H3O+         	 2.04132e-03	         18.011  permil    
      R(18O) O2(aq)       	 1.99518e-03	        -4.9966  permil    
      R(13C) CO2(aq)      	 1.09762e-02	        -18.247  permil    
-     R(14C) CO2(aq)      	 5.41388e-13	         46.041  pmc       
+     R(14C) CO2(aq)      	 5.41392e-13	         46.041  pmc       
      R(18O) CO2(aq)      	 2.07915e-03	         36.877  permil    
      R(18O) HCO3-        	 1.99518e-03	        -4.9966  permil    
      R(13C) HCO3-        	 1.10717e-02	        -9.7061  permil    
-     R(14C) HCO3-        	 5.50849e-13	         46.845  pmc       
+     R(14C) HCO3-        	 5.50853e-13	         46.846  pmc       
      R(18O) CO3-2        	 1.99518e-03	        -4.9966  permil    
      R(13C) CO3-2        	 1.10558e-02	        -11.127  permil    
-     R(14C) CO3-2        	 5.49269e-13	         46.711  pmc       
+     R(14C) CO3-2        	 5.49273e-13	         46.711  pmc       
      R(18O) Calcite      	 2.05262e-03	          23.65  permil    
      R(13C) Calcite      	 1.10936e-02	        -7.7446  permil    
-     R(14C) Calcite      	 5.53033e-13	         47.031  pmc       
+     R(14C) Calcite      	 5.53037e-13	         47.031  pmc       
 
 --------------------------------Isotope Alphas---------------------------------
 
@@ -30114,12 +30104,12 @@ Calcite                                     1.56e-03
 
 Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
 Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
-Alpha 18O O2(aq)/H2O(l)                           1   -2.2536e-09             0
+Alpha 18O O2(aq)/H2O(l)                           1   -2.2702e-09             0
 Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1   -3.6637e-12             0
+Alpha 18O HCO3-/H2O(l)                            1    4.4409e-13             0
 Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
 Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1   -1.6112e-09             0
+Alpha 18O CO3-2/H2O(l)                            1   -1.6221e-09             0
 Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
 Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
 Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
@@ -30139,14 +30129,14 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.989      Charge balance
-                                       pe  =  11.207      Adjusted to redox equilibrium
+                                       pe  =  11.052      Adjusted to redox equilibrium
                         Activity of water  =   0.998
                  Ionic strength (mol/kgw)  =   7.138e-03
                        Mass of water (kg)  =   9.971e-01
                  Total alkalinity (eq/kg)  =   4.902e-03
                        Total CO2 (mol/kg)  =   5.840e-03
                          Temperature (°C)  =  25.00
-                  Electrical balance (eq)  =   1.824e-13
+                  Electrical balance (eq)  =   3.128e-13
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
                                Iterations  =   4
                                   Total H  = 1.110126e+02
@@ -30161,14 +30151,14 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
    OH-             1.063e-07   9.713e-08    -6.973    -7.013    -0.039     (0)  
    H2O             5.556e+01   9.980e-01     1.745    -0.001     0.000     18.07
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -124.168  -124.167     0.001     (0)  
+   CH4             0.000e+00   0.000e+00  -122.926  -122.925     0.001     (0)  
 C(4)          5.840e-03
    HCO3-           4.704e-03   4.303e-03    -2.328    -2.366    -0.039     (0)  
    CO2             9.959e-04   9.975e-04    -3.002    -3.001     0.001     (0)  
    CaHCO3+         9.933e-05   9.112e-05    -4.003    -4.040    -0.037     (0)  
-   HCO2[18O]-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    HC[18O]O2-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
+   HCO[18O]O-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
+   HCO2[18O]-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    CaCO3           5.461e-06   5.470e-06    -5.263    -5.262     0.001     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CO3-2           2.801e-06   1.963e-06    -5.553    -5.707    -0.155     (0)  
@@ -30176,9 +30166,9 @@ C(4)          5.840e-03
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaCO2[18O]      3.269e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
+   HC[18O]O[18O]-   1.873e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HCO[18O]2-      1.873e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HC[18O]2O-      1.873e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
-   HC[18O]O[18O]-   1.873e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    CO2[18O]-2      1.677e-08   1.175e-08    -7.776    -7.930    -0.155     (0)  
 Ca            2.451e-03
    Ca+2            2.345e-03   1.659e-03    -2.630    -2.780    -0.150     (0)  
@@ -30186,50 +30176,50 @@ Ca            2.451e-03
    CaCO3           5.461e-06   5.470e-06    -5.263    -5.262     0.001     (0)  
    CaH[13C]O3+     1.100e-06   1.009e-06    -5.959    -5.996    -0.037     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    Ca[13C]O3       6.038e-08   6.048e-08    -7.219    -7.218     0.001     (0)  
    CaCO2[18O]      3.269e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-H(0)          5.764e-40
-   H2              2.882e-40   2.887e-40   -39.540   -39.540     0.001     (0)  
-O(0)          9.987e-14
-   O2              4.974e-14   4.982e-14   -13.303   -13.303     0.001     (0)  
-   O[18O]          1.985e-16   1.988e-16   -15.702   -15.702     0.001     (0)  
+H(0)          1.178e-39
+   H2              5.891e-40   5.900e-40   -39.230   -39.229     0.001     (0)  
+O(0)          2.391e-14
+   O2              1.191e-14   1.193e-14   -13.924   -13.924     0.001     (0)  
+   O[18O]          4.751e-17   4.759e-17   -16.323   -16.323     0.001     (0)  
 [13C](-4)     0.000e+00
-   [13C]H4         0.000e+00   0.000e+00  -126.128  -126.127     0.001     (0)  
+   [13C]H4         0.000e+00   0.000e+00  -124.886  -124.885     0.001     (0)  
 [13C](4)      6.457e-05
    H[13C]O3-       5.208e-05   4.765e-05    -4.283    -4.322    -0.039     (0)  
    [13C]O2         1.093e-05   1.095e-05    -4.961    -4.961     0.001     (0)  
    CaH[13C]O3+     1.100e-06   1.009e-06    -5.959    -5.996    -0.037     (0)  
-   H[13C]O2[18O]-   1.039e-07   9.506e-08    -6.983    -7.022    -0.039     (0)  
-   H[13C]O[18O]O-   1.039e-07   9.506e-08    -6.983    -7.022    -0.039     (0)  
    H[13C][18O]O2-   1.039e-07   9.506e-08    -6.983    -7.022    -0.039     (0)  
+   H[13C]O[18O]O-   1.039e-07   9.506e-08    -6.983    -7.022    -0.039     (0)  
+   H[13C]O2[18O]-   1.039e-07   9.506e-08    -6.983    -7.022    -0.039     (0)  
    Ca[13C]O3       6.038e-08   6.048e-08    -7.219    -7.218     0.001     (0)  
    [13C]O[18O]     4.545e-08   4.553e-08    -7.342    -7.342     0.001     (0)  
    [13C]O3-2       3.097e-08   2.170e-08    -7.509    -7.664    -0.155     (0)  
+   CaH[13C][18O]O2+   2.194e-09   2.013e-09    -8.659    -8.696    -0.037     (0)  
    CaH[13C]O2[18O]+   2.194e-09   2.013e-09    -8.659    -8.696    -0.037     (0)  
    CaH[13C]O[18O]O+   2.194e-09   2.013e-09    -8.659    -8.696    -0.037     (0)  
-   CaH[13C][18O]O2+   2.194e-09   2.013e-09    -8.659    -8.696    -0.037     (0)  
    Ca[13C]O2[18O]   3.614e-10   3.620e-10    -9.442    -9.441     0.001     (0)  
-   H[13C]O[18O]2-   2.073e-10   1.897e-10    -9.683    -9.722    -0.039     (0)  
-   H[13C][18O]2O-   2.073e-10   1.897e-10    -9.683    -9.722    -0.039     (0)  
    H[13C][18O]O[18O]-   2.073e-10   1.897e-10    -9.683    -9.722    -0.039     (0)  
+   H[13C][18O]2O-   2.073e-10   1.897e-10    -9.683    -9.722    -0.039     (0)  
+   H[13C]O[18O]2-   2.073e-10   1.897e-10    -9.683    -9.722    -0.039     (0)  
    [13C]O2[18O]-2   1.854e-10   1.299e-10    -9.732    -9.886    -0.155     (0)  
 [14C](-4)     0.000e+00
-   [14C]H4         0.000e+00   0.000e+00  -136.435  -136.434     0.001     (0)  
+   [14C]H4         0.000e+00   0.000e+00  -135.193  -135.192     0.001     (0)  
 [14C](4)      3.208e-15
    H[14C]O3-       2.591e-15   2.371e-15   -14.587   -14.625    -0.039     (0)  
    [14C]O2         5.392e-16   5.401e-16   -15.268   -15.268     0.001     (0)  
    CaH[14C]O3+     5.472e-17   5.019e-17   -16.262   -16.299    -0.037     (0)  
-   H[14C]O2[18O]-   5.170e-18   4.730e-18   -17.287   -17.325    -0.039     (0)  
-   H[14C]O[18O]O-   5.170e-18   4.730e-18   -17.287   -17.325    -0.039     (0)  
    H[14C][18O]O2-   5.170e-18   4.730e-18   -17.287   -17.325    -0.039     (0)  
+   H[14C]O[18O]O-   5.170e-18   4.730e-18   -17.287   -17.325    -0.039     (0)  
+   H[14C]O2[18O]-   5.170e-18   4.730e-18   -17.287   -17.325    -0.039     (0)  
    Ca[14C]O3       3.000e-18   3.005e-18   -17.523   -17.522     0.001     (0)  
    [14C]O[18O]     2.242e-18   2.246e-18   -17.649   -17.649     0.001     (0)  
    [14C]O3-2       1.539e-18   1.078e-18   -17.813   -17.967    -0.155     (0)  
    CaH[14C]O2[18O]+   1.092e-19   1.001e-19   -18.962   -18.999    -0.037     (0)  
-   CaH[14C]O[18O]O+   1.092e-19   1.001e-19   -18.962   -18.999    -0.037     (0)  
    CaH[14C][18O]O2+   1.092e-19   1.001e-19   -18.962   -18.999    -0.037     (0)  
+   CaH[14C]O[18O]O+   1.092e-19   1.001e-19   -18.962   -18.999    -0.037     (0)  
    Ca[14C]O2[18O]   1.795e-20   1.798e-20   -19.746   -19.745     0.001     (0)  
    H[14C]O[18O]2-   1.031e-20   9.437e-21   -19.987   -20.025    -0.039     (0)  
    H[14C][18O]2O-   1.031e-20   9.437e-21   -19.987   -20.025    -0.039     (0)  
@@ -30238,29 +30228,29 @@ O(0)          9.987e-14
 [18O](-2)     1.109e-01
    H2[18O]         1.108e-01   1.991e-03    -0.955    -2.701    -1.746     (0)  
    HCO2[18O]-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    HC[18O]O2-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
+   HCO[18O]O-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-[18O](0)      1.989e-16
-   O[18O]          1.985e-16   1.988e-16   -15.702   -15.702     0.001     (0)  
-   [18O]2          1.980e-19   1.983e-19   -18.703   -18.703     0.001     (0)  
+[18O](0)      4.760e-17
+   O[18O]          4.751e-17   4.759e-17   -16.323   -16.323     0.001     (0)  
+   [18O]2          4.739e-20   4.747e-20   -19.324   -19.324     0.001     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
   [13C][18O]2(g)   -8.86    -10.36   -1.50  [13C][18O]2
-  [13C]H4(g)     -123.27   -126.13   -2.86  [13C]H4
+  [13C]H4(g)     -122.03   -124.89   -2.86  [13C]H4
   [13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
   [13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
   [14C][18O]2(g)  -19.16    -20.67   -1.50  [14C][18O]2
-  [14C]H4(g)     -133.57   -136.43   -2.86  [14C]H4
+  [14C]H4(g)     -132.33   -135.19   -2.86  [14C]H4
   [14C]O2(g)      -13.80    -15.27   -1.47  [14C]O2
   [14C]O[18O](g)  -16.18    -17.97   -1.79  [14C]O[18O]
-  [18O]2(g)       -16.41    -18.70   -2.29  [18O]2
+  [18O]2(g)       -17.03    -19.32   -2.29  [18O]2
   C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
   Ca[13C][18O]3(s) -10.03     -1.87    8.16  Ca[13C][18O]3
   Ca[13C]O2[18O](s)  -4.17      3.53    7.71  Ca[13C]O2[18O]
@@ -30274,14 +30264,14 @@ O(0)          9.987e-14
   CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
   CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
   Calcite          -0.01     -8.49   -8.48  CaCO3
-  CH4(g)         -121.31   -124.17   -2.86  CH4
+  CH4(g)         -120.07   -122.93   -2.86  CH4
   CO2(g)           -1.53     -3.00   -1.47  CO2
   CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-  H2(g)           -36.39    -39.54   -3.15  H2
+  H2(g)           -36.08    -39.23   -3.15  H2
   H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
   H2O(g)           -1.51     -0.00    1.51  H2O
-  O2(g)           -10.41    -13.30   -2.89  O2
-  O[18O](g)       -13.11    -16.00   -2.89  O[18O]
+  O2(g)           -11.03    -13.92   -2.89  O2
+  O[18O](g)       -13.73    -16.62   -2.89  O[18O]
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -30345,23 +30335,23 @@ Calcite                                     2.06e-03
 
      R(18O)              	 1.99518e-03	         -4.995  permil    
      R(13C)              	 1.10622e-02	        -10.553  permil    
-     R(14C)              	 5.14484e-13	         43.753  pmc       
+     R(14C)              	 5.14487e-13	         43.753  pmc       
      R(18O) H2O(l)       	 1.99518e-03	        -4.9965  permil    
      R(18O) OH-          	 1.92121e-03	        -41.884  permil    
      R(18O) H3O+         	 2.04132e-03	         18.011  permil    
      R(18O) O2(aq)       	 1.99518e-03	        -4.9965  permil    
      R(13C) CO2(aq)      	 1.09830e-02	        -17.634  permil    
-     R(14C) CO2(aq)      	 5.07141e-13	         43.128  pmc       
+     R(14C) CO2(aq)      	 5.07144e-13	         43.129  pmc       
      R(18O) CO2(aq)      	 2.07915e-03	         36.877  permil    
      R(18O) HCO3-        	 1.99518e-03	        -4.9965  permil    
      R(13C) HCO3-        	 1.10786e-02	        -9.0879  permil    
-     R(14C) HCO3-        	 5.16004e-13	         43.882  pmc       
+     R(14C) HCO3-        	 5.16007e-13	         43.882  pmc       
      R(18O) CO3-2        	 1.99518e-03	        -4.9965  permil    
      R(13C) CO3-2        	 1.10627e-02	         -10.51  permil    
-     R(14C) CO3-2        	 5.14524e-13	         43.756  pmc       
+     R(14C) CO3-2        	 5.14527e-13	         43.756  pmc       
      R(18O) Calcite      	 2.05262e-03	          23.65  permil    
      R(13C) Calcite      	 1.11005e-02	        -7.1253  permil    
-     R(14C) Calcite      	 5.18050e-13	         44.056  pmc       
+     R(14C) Calcite      	 5.18053e-13	         44.056  pmc       
 
 --------------------------------Isotope Alphas---------------------------------
 
@@ -30371,12 +30361,12 @@ Calcite                                     2.06e-03
 
 Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
 Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
-Alpha 18O O2(aq)/H2O(l)                           1   -2.2489e-09             0
+Alpha 18O O2(aq)/H2O(l)                           1   -2.2647e-09             0
 Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1   -2.9976e-12             0
+Alpha 18O HCO3-/H2O(l)                            1   -2.5535e-12             0
 Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
 Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1   -1.6954e-09             0
+Alpha 18O CO3-2/H2O(l)                            1   -1.5002e-09             0
 Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
 Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
 Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
@@ -30396,14 +30386,14 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.989      Charge balance
-                                       pe  =  11.221      Adjusted to redox equilibrium
+                                       pe  =  10.996      Adjusted to redox equilibrium
                         Activity of water  =   0.998
                  Ionic strength (mol/kgw)  =   7.138e-03
                        Mass of water (kg)  =   9.971e-01
                  Total alkalinity (eq/kg)  =   4.902e-03
                        Total CO2 (mol/kg)  =   5.840e-03
                          Temperature (°C)  =  25.00
-                  Electrical balance (eq)  =   1.823e-13
+                  Electrical balance (eq)  =   3.128e-13
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
                                Iterations  =   3
                                   Total H  = 1.110126e+02
@@ -30418,24 +30408,24 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
    OH-             1.063e-07   9.713e-08    -6.973    -7.013    -0.039     (0)  
    H2O             5.556e+01   9.980e-01     1.745    -0.001     0.000     18.07
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -124.281  -124.280     0.001     (0)  
+   CH4             0.000e+00   0.000e+00  -122.481  -122.480     0.001     (0)  
 C(4)          5.840e-03
    HCO3-           4.704e-03   4.303e-03    -2.328    -2.366    -0.039     (0)  
    CO2             9.959e-04   9.975e-04    -3.002    -3.001     0.001     (0)  
    CaHCO3+         9.933e-05   9.112e-05    -4.003    -4.040    -0.037     (0)  
-   HCO2[18O]-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    HCO[18O]O-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
+   HCO2[18O]-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    HC[18O]O2-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    CaCO3           5.461e-06   5.470e-06    -5.263    -5.262     0.001     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CO3-2           2.801e-06   1.963e-06    -5.553    -5.707    -0.155     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaCO2[18O]      3.269e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
+   HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HCO[18O]2-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HC[18O]2O-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
-   HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    CO2[18O]-2      1.677e-08   1.175e-08    -7.776    -7.930    -0.155     (0)  
 Ca            2.451e-03
    Ca+2            2.345e-03   1.659e-03    -2.630    -2.780    -0.150     (0)  
@@ -30443,23 +30433,23 @@ Ca            2.451e-03
    CaCO3           5.461e-06   5.470e-06    -5.263    -5.262     0.001     (0)  
    CaH[13C]O3+     1.100e-06   1.009e-06    -5.958    -5.996    -0.037     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    Ca[13C]O3       6.041e-08   6.051e-08    -7.219    -7.218     0.001     (0)  
    CaCO2[18O]      3.269e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-H(0)          5.403e-40
-   H2              2.701e-40   2.706e-40   -39.568   -39.568     0.001     (0)  
-O(0)          1.137e-13
-   O2              5.662e-14   5.671e-14   -13.247   -13.246     0.001     (0)  
-   O[18O]          2.259e-16   2.263e-16   -15.646   -15.645     0.001     (0)  
+H(0)          1.522e-39
+   H2              7.612e-40   7.625e-40   -39.118   -39.118     0.001     (0)  
+O(0)          1.432e-14
+   O2              7.129e-15   7.141e-15   -14.147   -14.146     0.001     (0)  
+   O[18O]          2.845e-17   2.850e-17   -16.546   -16.545     0.001     (0)  
 [13C](-4)     0.000e+00
-   [13C]H4         0.000e+00   0.000e+00  -126.240  -126.239     0.001     (0)  
+   [13C]H4         0.000e+00   0.000e+00  -124.440  -124.439     0.001     (0)  
 [13C](4)      6.461e-05
    H[13C]O3-       5.211e-05   4.768e-05    -4.283    -4.322    -0.039     (0)  
    [13C]O2         1.094e-05   1.096e-05    -4.961    -4.960     0.001     (0)  
    CaH[13C]O3+     1.100e-06   1.009e-06    -5.958    -5.996    -0.037     (0)  
-   H[13C]O2[18O]-   1.040e-07   9.512e-08    -6.983    -7.022    -0.039     (0)  
    H[13C]O[18O]O-   1.040e-07   9.512e-08    -6.983    -7.022    -0.039     (0)  
+   H[13C]O2[18O]-   1.040e-07   9.512e-08    -6.983    -7.022    -0.039     (0)  
    H[13C][18O]O2-   1.040e-07   9.512e-08    -6.983    -7.022    -0.039     (0)  
    Ca[13C]O3       6.041e-08   6.051e-08    -7.219    -7.218     0.001     (0)  
    [13C]O[18O]     4.548e-08   4.556e-08    -7.342    -7.341     0.001     (0)  
@@ -30468,56 +30458,56 @@ O(0)          1.137e-13
    CaH[13C]O[18O]O+   2.196e-09   2.014e-09    -8.658    -8.696    -0.037     (0)  
    CaH[13C][18O]O2+   2.196e-09   2.014e-09    -8.658    -8.696    -0.037     (0)  
    Ca[13C]O2[18O]   3.616e-10   3.622e-10    -9.442    -9.441     0.001     (0)  
-   H[13C]O[18O]2-   2.074e-10   1.898e-10    -9.683    -9.722    -0.039     (0)  
-   H[13C][18O]2O-   2.074e-10   1.898e-10    -9.683    -9.722    -0.039     (0)  
    H[13C][18O]O[18O]-   2.074e-10   1.898e-10    -9.683    -9.722    -0.039     (0)  
+   H[13C][18O]2O-   2.074e-10   1.898e-10    -9.683    -9.722    -0.039     (0)  
+   H[13C]O[18O]2-   2.074e-10   1.898e-10    -9.683    -9.722    -0.039     (0)  
    [13C]O2[18O]-2   1.855e-10   1.300e-10    -9.732    -9.886    -0.155     (0)  
 [14C](-4)     0.000e+00
-   [14C]H4         0.000e+00   0.000e+00  -136.575  -136.575     0.001     (0)  
+   [14C]H4         0.000e+00   0.000e+00  -134.776  -134.775     0.001     (0)  
 [14C](4)      3.005e-15
    H[14C]O3-       2.427e-15   2.221e-15   -14.615   -14.654    -0.039     (0)  
    [14C]O2         5.051e-16   5.059e-16   -15.297   -15.296     0.001     (0)  
    CaH[14C]O3+     5.126e-17   4.702e-17   -16.290   -16.328    -0.037     (0)  
-   H[14C]O2[18O]-   4.843e-18   4.430e-18   -17.315   -17.354    -0.039     (0)  
-   H[14C]O[18O]O-   4.843e-18   4.430e-18   -17.315   -17.354    -0.039     (0)  
-   H[14C][18O]O2-   4.843e-18   4.430e-18   -17.315   -17.354    -0.039     (0)  
+   H[14C][18O]O2-   4.843e-18   4.431e-18   -17.315   -17.354    -0.039     (0)  
+   H[14C]O[18O]O-   4.843e-18   4.431e-18   -17.315   -17.354    -0.039     (0)  
+   H[14C]O2[18O]-   4.843e-18   4.431e-18   -17.315   -17.354    -0.039     (0)  
    Ca[14C]O3       2.810e-18   2.814e-18   -17.551   -17.551     0.001     (0)  
    [14C]O[18O]     2.100e-18   2.104e-18   -17.678   -17.677     0.001     (0)  
    [14C]O3-2       1.441e-18   1.010e-18   -17.841   -17.996    -0.155     (0)  
    CaH[14C]O2[18O]+   1.023e-19   9.381e-20   -18.990   -19.028    -0.037     (0)  
-   CaH[14C]O[18O]O+   1.023e-19   9.381e-20   -18.990   -19.028    -0.037     (0)  
    CaH[14C][18O]O2+   1.023e-19   9.381e-20   -18.990   -19.028    -0.037     (0)  
+   CaH[14C]O[18O]O+   1.023e-19   9.381e-20   -18.990   -19.028    -0.037     (0)  
    Ca[14C]O2[18O]   1.682e-20   1.685e-20   -19.774   -19.774     0.001     (0)  
-   H[14C]O[18O]2-   9.662e-21   8.840e-21   -20.015   -20.054    -0.039     (0)  
    H[14C][18O]2O-   9.662e-21   8.840e-21   -20.015   -20.054    -0.039     (0)  
    H[14C][18O]O[18O]-   9.662e-21   8.840e-21   -20.015   -20.054    -0.039     (0)  
+   H[14C]O[18O]2-   9.662e-21   8.840e-21   -20.015   -20.054    -0.039     (0)  
    [14C]O2[18O]-2   8.628e-21   6.044e-21   -20.064   -20.219    -0.155     (0)  
 [18O](-2)     1.109e-01
    H2[18O]         1.108e-01   1.991e-03    -0.955    -2.701    -1.746     (0)  
    HCO2[18O]-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    HC[18O]O2-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
+   HCO[18O]O-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-[18O](0)      2.264e-16
-   O[18O]          2.259e-16   2.263e-16   -15.646   -15.645     0.001     (0)  
-   [18O]2          2.254e-19   2.257e-19   -18.647   -18.646     0.001     (0)  
+   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+[18O](0)      2.851e-17
+   O[18O]          2.845e-17   2.850e-17   -16.546   -16.545     0.001     (0)  
+   [18O]2          2.838e-20   2.843e-20   -19.547   -19.546     0.001     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
   [13C][18O]2(g)   -8.86    -10.36   -1.50  [13C][18O]2
-  [13C]H4(g)     -123.38   -126.24   -2.86  [13C]H4
+  [13C]H4(g)     -121.58   -124.44   -2.86  [13C]H4
   [13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
   [13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
   [14C][18O]2(g)  -19.19    -20.70   -1.50  [14C][18O]2
-  [14C]H4(g)     -133.71   -136.57   -2.86  [14C]H4
+  [14C]H4(g)     -131.91   -134.77   -2.86  [14C]H4
   [14C]O2(g)      -13.83    -15.30   -1.47  [14C]O2
   [14C]O[18O](g)  -16.21    -18.00   -1.79  [14C]O[18O]
-  [18O]2(g)       -16.36    -18.65   -2.29  [18O]2
+  [18O]2(g)       -17.26    -19.55   -2.29  [18O]2
   C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
   Ca[13C][18O]3(s) -10.03     -1.87    8.16  Ca[13C][18O]3
   Ca[13C]O2[18O](s)  -4.17      3.53    7.71  Ca[13C]O2[18O]
@@ -30531,14 +30521,14 @@ O(0)          1.137e-13
   CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
   CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
   Calcite          -0.01     -8.49   -8.48  CaCO3
-  CH4(g)         -121.42   -124.28   -2.86  CH4
+  CH4(g)         -119.62   -122.48   -2.86  CH4
   CO2(g)           -1.53     -3.00   -1.47  CO2
   CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-  H2(g)           -36.42    -39.57   -3.15  H2
+  H2(g)           -35.97    -39.12   -3.15  H2
   H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
   H2O(g)           -1.51     -0.00    1.51  H2O
-  O2(g)           -10.35    -13.25   -2.89  O2
-  O[18O](g)       -13.05    -15.95   -2.89  O[18O]
+  O2(g)           -11.25    -14.15   -2.89  O2
+  O[18O](g)       -13.95    -16.85   -2.89  O[18O]
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -30602,23 +30592,23 @@ Calcite                                     2.56e-03
 
      R(18O)              	 1.99518e-03	        -4.9948  permil    
      R(13C)              	 1.10683e-02	        -10.009  permil    
-     R(14C)              	 4.83875e-13	          41.15  pmc       
+     R(14C)              	 4.83878e-13	          41.15  pmc       
      R(18O) H2O(l)       	 1.99518e-03	        -4.9963  permil    
      R(18O) OH-          	 1.92122e-03	        -41.883  permil    
      R(18O) H3O+         	 2.04132e-03	         18.011  permil    
      R(18O) O2(aq)       	 1.99518e-03	        -4.9963  permil    
      R(13C) CO2(aq)      	 1.09891e-02	        -17.094  permil    
-     R(14C) CO2(aq)      	 4.76969e-13	         40.562  pmc       
+     R(14C) CO2(aq)      	 4.76972e-13	         40.563  pmc       
      R(18O) CO2(aq)      	 2.07915e-03	         36.877  permil    
      R(18O) HCO3-        	 1.99518e-03	        -4.9963  permil    
      R(13C) HCO3-        	 1.10847e-02	        -8.5432  permil    
-     R(14C) HCO3-        	 4.85304e-13	         41.271  pmc       
+     R(14C) HCO3-        	 4.85308e-13	         41.272  pmc       
      R(18O) CO3-2        	 1.99518e-03	        -4.9963  permil    
      R(13C) CO3-2        	 1.10688e-02	         -9.966  permil    
-     R(14C) CO3-2        	 4.83913e-13	         41.153  pmc       
+     R(14C) CO3-2        	 4.83916e-13	         41.153  pmc       
      R(18O) Calcite      	 2.05262e-03	          23.65  permil    
      R(13C) Calcite      	 1.11066e-02	        -6.5794  permil    
-     R(14C) Calcite      	 4.87229e-13	         41.435  pmc       
+     R(14C) Calcite      	 4.87232e-13	         41.435  pmc       
 
 --------------------------------Isotope Alphas---------------------------------
 
@@ -30628,12 +30618,12 @@ Calcite                                     2.56e-03
 
 Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
 Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
-Alpha 18O O2(aq)/H2O(l)                           1   -2.2545e-09             0
+Alpha 18O O2(aq)/H2O(l)                           1   -2.2714e-09             0
 Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1   -8.8818e-13             0
+Alpha 18O HCO3-/H2O(l)                            1    -4.996e-12             0
 Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
 Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1   -1.5706e-09             0
+Alpha 18O CO3-2/H2O(l)                            1   -1.6498e-09             0
 Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
 Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
 Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
@@ -30653,14 +30643,14 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.989      Charge balance
-                                       pe  =  11.242      Adjusted to redox equilibrium
+                                       pe  =  11.186      Adjusted to redox equilibrium
                         Activity of water  =   0.998
                  Ionic strength (mol/kgw)  =   7.138e-03
                        Mass of water (kg)  =   9.971e-01
                  Total alkalinity (eq/kg)  =   4.902e-03
                        Total CO2 (mol/kg)  =   5.840e-03
                          Temperature (°C)  =  25.00
-                  Electrical balance (eq)  =   1.823e-13
+                  Electrical balance (eq)  =   3.128e-13
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
                                Iterations  =   3
                                   Total H  = 1.110126e+02
@@ -30675,14 +30665,14 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
    OH-             1.063e-07   9.713e-08    -6.973    -7.013    -0.039     (0)  
    H2O             5.556e+01   9.980e-01     1.745    -0.001     0.000     18.07
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -124.447  -124.446     0.001     (0)  
+   CH4             0.000e+00   0.000e+00  -123.997  -123.996     0.001     (0)  
 C(4)          5.840e-03
    HCO3-           4.704e-03   4.303e-03    -2.328    -2.366    -0.039     (0)  
    CO2             9.959e-04   9.975e-04    -3.002    -3.001     0.001     (0)  
    CaHCO3+         9.933e-05   9.112e-05    -4.003    -4.040    -0.037     (0)  
    HCO2[18O]-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    HC[18O]O2-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
+   HCO[18O]O-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    CaCO3           5.461e-06   5.470e-06    -5.263    -5.262     0.001     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CO3-2           2.801e-06   1.963e-06    -5.553    -5.707    -0.155     (0)  
@@ -30690,9 +30680,9 @@ C(4)          5.840e-03
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaCO2[18O]      3.269e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
+   HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HCO[18O]2-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HC[18O]2O-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
-   HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    CO2[18O]-2      1.677e-08   1.175e-08    -7.776    -7.930    -0.155     (0)  
 Ca            2.451e-03
    Ca+2            2.345e-03   1.659e-03    -2.630    -2.780    -0.150     (0)  
@@ -30700,81 +30690,81 @@ Ca            2.451e-03
    CaCO3           5.461e-06   5.470e-06    -5.263    -5.262     0.001     (0)  
    CaH[13C]O3+     1.101e-06   1.010e-06    -5.958    -5.996    -0.037     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    Ca[13C]O3       6.045e-08   6.055e-08    -7.219    -7.218     0.001     (0)  
    CaCO2[18O]      3.269e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-H(0)          4.909e-40
-   H2              2.454e-40   2.459e-40   -39.610   -39.609     0.001     (0)  
-O(0)          1.377e-13
-   O2              6.858e-14   6.869e-14   -13.164   -13.163     0.001     (0)  
-   O[18O]          2.736e-16   2.741e-16   -15.563   -15.562     0.001     (0)  
+H(0)          6.360e-40
+   H2              3.180e-40   3.185e-40   -39.498   -39.497     0.001     (0)  
+O(0)          8.203e-14
+   O2              4.085e-14   4.092e-14   -13.389   -13.388     0.001     (0)  
+   O[18O]          1.630e-16   1.633e-16   -15.788   -15.787     0.001     (0)  
 [13C](-4)     0.000e+00
-   [13C]H4         0.000e+00   0.000e+00  -126.406  -126.405     0.001     (0)  
+   [13C]H4         0.000e+00   0.000e+00  -125.956  -125.955     0.001     (0)  
 [13C](4)      6.464e-05
    H[13C]O3-       5.214e-05   4.770e-05    -4.283    -4.321    -0.039     (0)  
    [13C]O2         1.094e-05   1.096e-05    -4.961    -4.960     0.001     (0)  
    CaH[13C]O3+     1.101e-06   1.010e-06    -5.958    -5.996    -0.037     (0)  
    H[13C]O2[18O]-   1.040e-07   9.517e-08    -6.983    -7.021    -0.039     (0)  
-   H[13C]O[18O]O-   1.040e-07   9.517e-08    -6.983    -7.021    -0.039     (0)  
    H[13C][18O]O2-   1.040e-07   9.517e-08    -6.983    -7.021    -0.039     (0)  
+   H[13C]O[18O]O-   1.040e-07   9.517e-08    -6.983    -7.021    -0.039     (0)  
    Ca[13C]O3       6.045e-08   6.055e-08    -7.219    -7.218     0.001     (0)  
    [13C]O[18O]     4.551e-08   4.558e-08    -7.342    -7.341     0.001     (0)  
    [13C]O3-2       3.101e-08   2.172e-08    -7.509    -7.663    -0.155     (0)  
-   CaH[13C]O2[18O]+   2.197e-09   2.015e-09    -8.658    -8.696    -0.037     (0)  
    CaH[13C]O[18O]O+   2.197e-09   2.015e-09    -8.658    -8.696    -0.037     (0)  
    CaH[13C][18O]O2+   2.197e-09   2.015e-09    -8.658    -8.696    -0.037     (0)  
+   CaH[13C]O2[18O]+   2.197e-09   2.015e-09    -8.658    -8.696    -0.037     (0)  
    Ca[13C]O2[18O]   3.618e-10   3.624e-10    -9.442    -9.441     0.001     (0)  
-   H[13C]O[18O]2-   2.076e-10   1.899e-10    -9.683    -9.721    -0.039     (0)  
-   H[13C][18O]2O-   2.076e-10   1.899e-10    -9.683    -9.721    -0.039     (0)  
    H[13C][18O]O[18O]-   2.076e-10   1.899e-10    -9.683    -9.721    -0.039     (0)  
+   H[13C][18O]2O-   2.076e-10   1.899e-10    -9.683    -9.721    -0.039     (0)  
+   H[13C]O[18O]2-   2.076e-10   1.899e-10    -9.683    -9.721    -0.039     (0)  
    [13C]O2[18O]-2   1.856e-10   1.300e-10    -9.731    -9.886    -0.155     (0)  
 [14C](-4)     0.000e+00
-   [14C]H4         0.000e+00   0.000e+00  -136.769  -136.768     0.001     (0)  
+   [14C]H4         0.000e+00   0.000e+00  -136.319  -136.318     0.001     (0)  
 [14C](4)      2.826e-15
    H[14C]O3-       2.283e-15   2.088e-15   -14.642   -14.680    -0.039     (0)  
    [14C]O2         4.750e-16   4.758e-16   -15.323   -15.323     0.001     (0)  
    CaH[14C]O3+     4.821e-17   4.422e-17   -16.317   -16.354    -0.037     (0)  
-   H[14C]O2[18O]-   4.555e-18   4.167e-18   -17.342   -17.380    -0.039     (0)  
-   H[14C]O[18O]O-   4.555e-18   4.167e-18   -17.342   -17.380    -0.039     (0)  
    H[14C][18O]O2-   4.555e-18   4.167e-18   -17.342   -17.380    -0.039     (0)  
+   H[14C]O[18O]O-   4.555e-18   4.167e-18   -17.342   -17.380    -0.039     (0)  
+   H[14C]O2[18O]-   4.555e-18   4.167e-18   -17.342   -17.380    -0.039     (0)  
    Ca[14C]O3       2.643e-18   2.647e-18   -17.578   -17.577     0.001     (0)  
    [14C]O[18O]     1.975e-18   1.978e-18   -17.704   -17.704     0.001     (0)  
    [14C]O3-2       1.356e-18   9.497e-19   -17.868   -18.022    -0.155     (0)  
    CaH[14C]O2[18O]+   9.618e-20   8.823e-20   -19.017   -19.054    -0.037     (0)  
-   CaH[14C]O[18O]O+   9.618e-20   8.823e-20   -19.017   -19.054    -0.037     (0)  
    CaH[14C][18O]O2+   9.618e-20   8.823e-20   -19.017   -19.054    -0.037     (0)  
+   CaH[14C]O[18O]O+   9.618e-20   8.823e-20   -19.017   -19.054    -0.037     (0)  
    Ca[14C]O2[18O]   1.582e-20   1.584e-20   -19.801   -19.800     0.001     (0)  
+   H[14C][18O]O[18O]-   9.087e-21   8.314e-21   -20.042   -20.080    -0.039     (0)  
    H[14C]O[18O]2-   9.087e-21   8.314e-21   -20.042   -20.080    -0.039     (0)  
    H[14C][18O]2O-   9.087e-21   8.314e-21   -20.042   -20.080    -0.039     (0)  
-   H[14C][18O]O[18O]-   9.087e-21   8.314e-21   -20.042   -20.080    -0.039     (0)  
    [14C]O2[18O]-2   8.114e-21   5.684e-21   -20.091   -20.245    -0.155     (0)  
 [18O](-2)     1.109e-01
    H2[18O]         1.108e-01   1.991e-03    -0.955    -2.701    -1.746     (0)  
    HCO2[18O]-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    HC[18O]O2-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
+   HCO[18O]O-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-[18O](0)      2.742e-16
-   O[18O]          2.736e-16   2.741e-16   -15.563   -15.562     0.001     (0)  
-   [18O]2          2.730e-19   2.734e-19   -18.564   -18.563     0.001     (0)  
+[18O](0)      1.633e-16
+   O[18O]          1.630e-16   1.633e-16   -15.788   -15.787     0.001     (0)  
+   [18O]2          1.626e-19   1.629e-19   -18.789   -18.788     0.001     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
   [13C][18O]2(g)   -8.86    -10.36   -1.50  [13C][18O]2
-  [13C]H4(g)     -123.55   -126.41   -2.86  [13C]H4
+  [13C]H4(g)     -123.10   -125.96   -2.86  [13C]H4
   [13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
   [13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
   [14C][18O]2(g)  -19.22    -20.72   -1.50  [14C][18O]2
-  [14C]H4(g)     -133.91   -136.77   -2.86  [14C]H4
+  [14C]H4(g)     -133.46   -136.32   -2.86  [14C]H4
   [14C]O2(g)      -13.85    -15.32   -1.47  [14C]O2
   [14C]O[18O](g)  -16.24    -18.02   -1.79  [14C]O[18O]
-  [18O]2(g)       -16.27    -18.56   -2.29  [18O]2
+  [18O]2(g)       -16.50    -18.79   -2.29  [18O]2
   C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
   Ca[13C][18O]3(s) -10.02     -1.87    8.16  Ca[13C][18O]3
   Ca[13C]O2[18O](s)  -4.17      3.53    7.71  Ca[13C]O2[18O]
@@ -30788,14 +30778,14 @@ O(0)          1.377e-13
   CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
   CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
   Calcite          -0.01     -8.49   -8.48  CaCO3
-  CH4(g)         -121.59   -124.45   -2.86  CH4
+  CH4(g)         -121.14   -124.00   -2.86  CH4
   CO2(g)           -1.53     -3.00   -1.47  CO2
   CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-  H2(g)           -36.46    -39.61   -3.15  H2
+  H2(g)           -36.35    -39.50   -3.15  H2
   H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
   H2O(g)           -1.51     -0.00    1.51  H2O
-  O2(g)           -10.27    -13.16   -2.89  O2
-  O[18O](g)       -12.97    -15.86   -2.89  O[18O]
+  O2(g)           -10.50    -13.39   -2.89  O2
+  O[18O](g)       -13.20    -16.09   -2.89  O[18O]
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -30859,23 +30849,23 @@ Calcite                                     3.06e-03
 
      R(18O)              	 1.99518e-03	        -4.9947  permil    
      R(13C)              	 1.10737e-02	        -9.5264  permil    
-     R(14C)              	 4.56704e-13	         38.839  pmc       
+     R(14C)              	 4.56707e-13	         38.839  pmc       
      R(18O) H2O(l)       	 1.99518e-03	        -4.9962  permil    
      R(18O) OH-          	 1.92122e-03	        -41.883  permil    
      R(18O) H3O+         	 2.04132e-03	         18.012  permil    
      R(18O) O2(aq)       	 1.99518e-03	        -4.9962  permil    
      R(13C) CO2(aq)      	 1.09944e-02	        -16.615  permil    
-     R(14C) CO2(aq)      	 4.50186e-13	         38.285  pmc       
+     R(14C) CO2(aq)      	 4.50189e-13	         38.285  pmc       
      R(18O) CO2(aq)      	 2.07915e-03	         36.878  permil    
      R(18O) HCO3-        	 1.99518e-03	        -4.9962  permil    
      R(13C) HCO3-        	 1.10901e-02	        -8.0594  permil    
-     R(14C) HCO3-        	 4.58053e-13	         38.954  pmc       
+     R(14C) HCO3-        	 4.58056e-13	         38.954  pmc       
      R(18O) CO3-2        	 1.99518e-03	        -4.9962  permil    
      R(13C) CO3-2        	 1.10742e-02	        -9.4829  permil    
-     R(14C) CO3-2        	 4.56739e-13	         38.842  pmc       
+     R(14C) CO3-2        	 4.56742e-13	         38.842  pmc       
      R(18O) Calcite      	 2.05262e-03	          23.65  permil    
      R(13C) Calcite      	 1.11121e-02	        -6.0947  permil    
-     R(14C) Calcite      	 4.59869e-13	         39.108  pmc       
+     R(14C) Calcite      	 4.59872e-13	         39.109  pmc       
 
 --------------------------------Isotope Alphas---------------------------------
 
@@ -30885,12 +30875,12 @@ Calcite                                     3.06e-03
 
 Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
 Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
-Alpha 18O O2(aq)/H2O(l)                           1   -2.2752e-09             0
+Alpha 18O O2(aq)/H2O(l)                           1   -2.2932e-09             0
 Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1   -4.5519e-12             0
+Alpha 18O HCO3-/H2O(l)                            1   -2.4425e-12             0
 Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
 Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1   -1.6707e-09             0
+Alpha 18O CO3-2/H2O(l)                            1   -1.6845e-09             0
 Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
 Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
 Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
@@ -30910,14 +30900,14 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.989      Charge balance
-                                       pe  =  11.233      Adjusted to redox equilibrium
+                                       pe  =  11.170      Adjusted to redox equilibrium
                         Activity of water  =   0.998
                  Ionic strength (mol/kgw)  =   7.138e-03
                        Mass of water (kg)  =   9.971e-01
                  Total alkalinity (eq/kg)  =   4.902e-03
                        Total CO2 (mol/kg)  =   5.840e-03
                          Temperature (°C)  =  25.00
-                  Electrical balance (eq)  =   1.823e-13
+                  Electrical balance (eq)  =   3.128e-13
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
                                Iterations  =   3
                                   Total H  = 1.110126e+02
@@ -30932,24 +30922,24 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
    OH-             1.063e-07   9.713e-08    -6.973    -7.013    -0.039     (0)  
    H2O             5.556e+01   9.980e-01     1.745    -0.001     0.000     18.07
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -124.379  -124.378     0.001     (0)  
+   CH4             0.000e+00   0.000e+00  -123.869  -123.868     0.001     (0)  
 C(4)          5.840e-03
    HCO3-           4.704e-03   4.303e-03    -2.328    -2.366    -0.039     (0)  
    CO2             9.959e-04   9.975e-04    -3.002    -3.001     0.001     (0)  
    CaHCO3+         9.933e-05   9.112e-05    -4.003    -4.040    -0.037     (0)  
-   HCO2[18O]-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    HC[18O]O2-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
+   HCO[18O]O-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
+   HCO2[18O]-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    CaCO3           5.461e-06   5.470e-06    -5.263    -5.262     0.001     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CO3-2           2.801e-06   1.963e-06    -5.553    -5.707    -0.155     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaCO2[18O]      3.269e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
+   HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HCO[18O]2-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HC[18O]2O-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
-   HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    CO2[18O]-2      1.677e-08   1.175e-08    -7.776    -7.930    -0.155     (0)  
 Ca            2.451e-03
    Ca+2            2.345e-03   1.659e-03    -2.630    -2.780    -0.150     (0)  
@@ -30957,50 +30947,50 @@ Ca            2.451e-03
    CaCO3           5.461e-06   5.470e-06    -5.263    -5.262     0.001     (0)  
    CaH[13C]O3+     1.102e-06   1.011e-06    -5.958    -5.995    -0.037     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    Ca[13C]O3       6.048e-08   6.058e-08    -7.218    -7.218     0.001     (0)  
    CaCO2[18O]      3.269e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-H(0)          5.105e-40
-   H2              2.553e-40   2.557e-40   -39.593   -39.592     0.001     (0)  
-O(0)          1.273e-13
-   O2              6.341e-14   6.351e-14   -13.198   -13.197     0.001     (0)  
-   O[18O]          2.530e-16   2.534e-16   -15.597   -15.596     0.001     (0)  
+H(0)          6.846e-40
+   H2              3.423e-40   3.429e-40   -39.466   -39.465     0.001     (0)  
+O(0)          7.080e-14
+   O2              3.526e-14   3.532e-14   -13.453   -13.452     0.001     (0)  
+   O[18O]          1.407e-16   1.409e-16   -15.852   -15.851     0.001     (0)  
 [13C](-4)     0.000e+00
-   [13C]H4         0.000e+00   0.000e+00  -126.338  -126.337     0.001     (0)  
+   [13C]H4         0.000e+00   0.000e+00  -125.828  -125.827     0.001     (0)  
 [13C](4)      6.467e-05
    H[13C]O3-       5.217e-05   4.773e-05    -4.283    -4.321    -0.039     (0)  
    [13C]O2         1.095e-05   1.097e-05    -4.961    -4.960     0.001     (0)  
    CaH[13C]O3+     1.102e-06   1.011e-06    -5.958    -5.995    -0.037     (0)  
-   H[13C]O2[18O]-   1.041e-07   9.522e-08    -6.983    -7.021    -0.039     (0)  
-   H[13C]O[18O]O-   1.041e-07   9.522e-08    -6.983    -7.021    -0.039     (0)  
    H[13C][18O]O2-   1.041e-07   9.522e-08    -6.983    -7.021    -0.039     (0)  
+   H[13C]O[18O]O-   1.041e-07   9.522e-08    -6.983    -7.021    -0.039     (0)  
+   H[13C]O2[18O]-   1.041e-07   9.522e-08    -6.983    -7.021    -0.039     (0)  
    Ca[13C]O3       6.048e-08   6.058e-08    -7.218    -7.218     0.001     (0)  
    [13C]O[18O]     4.553e-08   4.560e-08    -7.342    -7.341     0.001     (0)  
    [13C]O3-2       3.102e-08   2.173e-08    -7.508    -7.663    -0.155     (0)  
+   CaH[13C][18O]O2+   2.198e-09   2.016e-09    -8.658    -8.695    -0.037     (0)  
    CaH[13C]O2[18O]+   2.198e-09   2.016e-09    -8.658    -8.695    -0.037     (0)  
    CaH[13C]O[18O]O+   2.198e-09   2.016e-09    -8.658    -8.695    -0.037     (0)  
-   CaH[13C][18O]O2+   2.198e-09   2.016e-09    -8.658    -8.695    -0.037     (0)  
    Ca[13C]O2[18O]   3.620e-10   3.626e-10    -9.441    -9.441     0.001     (0)  
-   H[13C]O[18O]2-   2.077e-10   1.900e-10    -9.683    -9.721    -0.039     (0)  
-   H[13C][18O]2O-   2.077e-10   1.900e-10    -9.683    -9.721    -0.039     (0)  
    H[13C][18O]O[18O]-   2.077e-10   1.900e-10    -9.683    -9.721    -0.039     (0)  
+   H[13C][18O]2O-   2.077e-10   1.900e-10    -9.683    -9.721    -0.039     (0)  
+   H[13C]O[18O]2-   2.077e-10   1.900e-10    -9.683    -9.721    -0.039     (0)  
    [13C]O2[18O]-2   1.857e-10   1.301e-10    -9.731    -9.886    -0.155     (0)  
 [14C](-4)     0.000e+00
-   [14C]H4         0.000e+00   0.000e+00  -136.726  -136.725     0.001     (0)  
+   [14C]H4         0.000e+00   0.000e+00  -136.216  -136.215     0.001     (0)  
 [14C](4)      2.667e-15
    H[14C]O3-       2.155e-15   1.971e-15   -14.667   -14.705    -0.039     (0)  
    [14C]O2         4.483e-16   4.491e-16   -15.348   -15.348     0.001     (0)  
    CaH[14C]O3+     4.550e-17   4.174e-17   -16.342   -16.379    -0.037     (0)  
-   H[14C]O2[18O]-   4.299e-18   3.933e-18   -17.367   -17.405    -0.039     (0)  
-   H[14C]O[18O]O-   4.299e-18   3.933e-18   -17.367   -17.405    -0.039     (0)  
    H[14C][18O]O2-   4.299e-18   3.933e-18   -17.367   -17.405    -0.039     (0)  
+   H[14C]O[18O]O-   4.299e-18   3.933e-18   -17.367   -17.405    -0.039     (0)  
+   H[14C]O2[18O]-   4.299e-18   3.933e-18   -17.367   -17.405    -0.039     (0)  
    Ca[14C]O3       2.494e-18   2.498e-18   -17.603   -17.602     0.001     (0)  
    [14C]O[18O]     1.864e-18   1.867e-18   -17.729   -17.729     0.001     (0)  
    [14C]O3-2       1.280e-18   8.964e-19   -17.893   -18.048    -0.155     (0)  
    CaH[14C]O2[18O]+   9.078e-20   8.327e-20   -19.042   -19.079    -0.037     (0)  
-   CaH[14C]O[18O]O+   9.078e-20   8.327e-20   -19.042   -19.079    -0.037     (0)  
    CaH[14C][18O]O2+   9.078e-20   8.327e-20   -19.042   -19.079    -0.037     (0)  
+   CaH[14C]O[18O]O+   9.078e-20   8.327e-20   -19.042   -19.079    -0.037     (0)  
    Ca[14C]O2[18O]   1.493e-20   1.495e-20   -19.826   -19.825     0.001     (0)  
    H[14C]O[18O]2-   8.577e-21   7.847e-21   -20.067   -20.105    -0.039     (0)  
    H[14C][18O]2O-   8.577e-21   7.847e-21   -20.067   -20.105    -0.039     (0)  
@@ -31009,29 +30999,29 @@ O(0)          1.273e-13
 [18O](-2)     1.109e-01
    H2[18O]         1.108e-01   1.991e-03    -0.955    -2.701    -1.746     (0)  
    HCO2[18O]-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    HC[18O]O2-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
+   HCO[18O]O-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-[18O](0)      2.535e-16
-   O[18O]          2.530e-16   2.534e-16   -15.597   -15.596     0.001     (0)  
-   [18O]2          2.524e-19   2.528e-19   -18.598   -18.597     0.001     (0)  
+   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+[18O](0)      1.410e-16
+   O[18O]          1.407e-16   1.409e-16   -15.852   -15.851     0.001     (0)  
+   [18O]2          1.404e-19   1.406e-19   -18.853   -18.852     0.001     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
   [13C][18O]2(g)   -8.86    -10.36   -1.50  [13C][18O]2
-  [13C]H4(g)     -123.48   -126.34   -2.86  [13C]H4
+  [13C]H4(g)     -122.97   -125.83   -2.86  [13C]H4
   [13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
   [13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
   [14C][18O]2(g)  -19.24    -20.75   -1.50  [14C][18O]2
-  [14C]H4(g)     -133.86   -136.72   -2.86  [14C]H4
+  [14C]H4(g)     -133.36   -136.22   -2.86  [14C]H4
   [14C]O2(g)      -13.88    -15.35   -1.47  [14C]O2
   [14C]O[18O](g)  -16.26    -18.05   -1.79  [14C]O[18O]
-  [18O]2(g)       -16.31    -18.60   -2.29  [18O]2
+  [18O]2(g)       -16.56    -18.85   -2.29  [18O]2
   C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
   Ca[13C][18O]3(s) -10.02     -1.87    8.16  Ca[13C][18O]3
   Ca[13C]O2[18O](s)  -4.17      3.53    7.71  Ca[13C]O2[18O]
@@ -31045,14 +31035,14 @@ O(0)          1.273e-13
   CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
   CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
   Calcite          -0.01     -8.49   -8.48  CaCO3
-  CH4(g)         -121.52   -124.38   -2.86  CH4
+  CH4(g)         -121.01   -123.87   -2.86  CH4
   CO2(g)           -1.53     -3.00   -1.47  CO2
   CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-  H2(g)           -36.44    -39.59   -3.15  H2
+  H2(g)           -36.31    -39.46   -3.15  H2
   H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
   H2O(g)           -1.51     -0.00    1.51  H2O
-  O2(g)           -10.30    -13.20   -2.89  O2
-  O[18O](g)       -13.00    -15.90   -2.89  O[18O]
+  O2(g)           -10.56    -13.45   -2.89  O2
+  O[18O](g)       -13.26    -16.15   -2.89  O[18O]
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -31116,23 +31106,23 @@ Calcite                                     3.56e-03
 
      R(18O)              	 1.99518e-03	        -4.9946  permil    
      R(13C)              	 1.10785e-02	        -9.0946  permil    
-     R(14C)              	 4.32422e-13	         36.774  pmc       
+     R(14C)              	 4.32425e-13	         36.774  pmc       
      R(18O) H2O(l)       	 1.99518e-03	        -4.9961  permil    
      R(18O) OH-          	 1.92122e-03	        -41.883  permil    
      R(18O) H3O+         	 2.04132e-03	         18.012  permil    
      R(18O) O2(aq)       	 1.99518e-03	        -4.9961  permil    
      R(13C) CO2(aq)      	 1.09992e-02	        -16.186  permil    
-     R(14C) CO2(aq)      	 4.26250e-13	         36.249  pmc       
+     R(14C) CO2(aq)      	 4.26253e-13	         36.249  pmc       
      R(18O) CO2(aq)      	 2.07915e-03	         36.878  permil    
      R(18O) HCO3-        	 1.99518e-03	        -4.9961  permil    
      R(13C) HCO3-        	 1.10949e-02	         -7.627  permil    
-     R(14C) HCO3-        	 4.33699e-13	         36.883  pmc       
+     R(14C) HCO3-        	 4.33702e-13	         36.883  pmc       
      R(18O) CO3-2        	 1.99518e-03	        -4.9961  permil    
      R(13C) CO3-2        	 1.10790e-02	        -9.0512  permil    
-     R(14C) CO3-2        	 4.32455e-13	         36.777  pmc       
+     R(14C) CO3-2        	 4.32458e-13	         36.777  pmc       
      R(18O) Calcite      	 2.05262e-03	          23.65  permil    
      R(13C) Calcite      	 1.11169e-02	        -5.6615  permil    
-     R(14C) Calcite      	 4.35419e-13	         37.029  pmc       
+     R(14C) Calcite      	 4.35422e-13	         37.029  pmc       
 
 --------------------------------Isotope Alphas---------------------------------
 
@@ -31142,12 +31132,12 @@ Calcite                                     3.56e-03
 
 Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
 Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
-Alpha 18O O2(aq)/H2O(l)                           1   -2.2464e-09             0
+Alpha 18O O2(aq)/H2O(l)                           1   -2.2645e-09             0
 Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1   -4.5519e-12             0
+Alpha 18O HCO3-/H2O(l)                            1   -1.9984e-12             0
 Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
 Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1    -1.745e-09             0
+Alpha 18O CO3-2/H2O(l)                            1   -1.6209e-09             0
 Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
 Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
 Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
@@ -31167,14 +31157,14 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.989      Charge balance
-                                       pe  =  11.219      Adjusted to redox equilibrium
+                                       pe  =  11.187      Adjusted to redox equilibrium
                         Activity of water  =   0.998
                  Ionic strength (mol/kgw)  =   7.138e-03
                        Mass of water (kg)  =   9.971e-01
                  Total alkalinity (eq/kg)  =   4.902e-03
                        Total CO2 (mol/kg)  =   5.840e-03
                          Temperature (°C)  =  25.00
-                  Electrical balance (eq)  =   1.824e-13
+                  Electrical balance (eq)  =   3.128e-13
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
                                Iterations  =   3
                                   Total H  = 1.110126e+02
@@ -31189,13 +31179,13 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
    OH-             1.063e-07   9.713e-08    -6.973    -7.013    -0.039     (0)  
    H2O             5.556e+01   9.980e-01     1.745    -0.001     0.000     18.07
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -124.263  -124.262     0.001     (0)  
+   CH4             0.000e+00   0.000e+00  -124.012  -124.011     0.001     (0)  
 C(4)          5.840e-03
    HCO3-           4.704e-03   4.303e-03    -2.328    -2.366    -0.039     (0)  
    CO2             9.959e-04   9.975e-04    -3.002    -3.001     0.001     (0)  
    CaHCO3+         9.933e-05   9.112e-05    -4.003    -4.040    -0.037     (0)  
-   HCO2[18O]-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    HCO[18O]O-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
+   HCO2[18O]-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    HC[18O]O2-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    CaCO3           5.461e-06   5.470e-06    -5.263    -5.262     0.001     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
@@ -31204,9 +31194,9 @@ C(4)          5.840e-03
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaCO2[18O]      3.269e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
+   HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HCO[18O]2-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HC[18O]2O-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
-   HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    CO2[18O]-2      1.677e-08   1.175e-08    -7.776    -7.930    -0.155     (0)  
 Ca            2.451e-03
    Ca+2            2.345e-03   1.659e-03    -2.630    -2.780    -0.150     (0)  
@@ -31214,23 +31204,23 @@ Ca            2.451e-03
    CaCO3           5.461e-06   5.470e-06    -5.263    -5.262     0.001     (0)  
    CaH[13C]O3+     1.102e-06   1.011e-06    -5.958    -5.995    -0.037     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    Ca[13C]O3       6.050e-08   6.060e-08    -7.218    -7.218     0.001     (0)  
    CaCO2[18O]      3.269e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-H(0)          5.459e-40
-   H2              2.730e-40   2.734e-40   -39.564   -39.563     0.001     (0)  
-O(0)          1.113e-13
-   O2              5.545e-14   5.554e-14   -13.256   -13.255     0.001     (0)  
-   O[18O]          2.213e-16   2.216e-16   -15.655   -15.654     0.001     (0)  
+H(0)          6.308e-40
+   H2              3.154e-40   3.159e-40   -39.501   -39.500     0.001     (0)  
+O(0)          8.341e-14
+   O2              4.154e-14   4.161e-14   -13.382   -13.381     0.001     (0)  
+   O[18O]          1.657e-16   1.660e-16   -15.781   -15.780     0.001     (0)  
 [13C](-4)     0.000e+00
-   [13C]H4         0.000e+00   0.000e+00  -126.221  -126.220     0.001     (0)  
+   [13C]H4         0.000e+00   0.000e+00  -125.970  -125.970     0.001     (0)  
 [13C](4)      6.470e-05
    H[13C]O3-       5.219e-05   4.775e-05    -4.282    -4.321    -0.039     (0)  
    [13C]O2         1.095e-05   1.097e-05    -4.960    -4.960     0.001     (0)  
    CaH[13C]O3+     1.102e-06   1.011e-06    -5.958    -5.995    -0.037     (0)  
-   H[13C]O2[18O]-   1.041e-07   9.526e-08    -6.982    -7.021    -0.039     (0)  
    H[13C]O[18O]O-   1.041e-07   9.526e-08    -6.982    -7.021    -0.039     (0)  
+   H[13C]O2[18O]-   1.041e-07   9.526e-08    -6.982    -7.021    -0.039     (0)  
    H[13C][18O]O2-   1.041e-07   9.526e-08    -6.982    -7.021    -0.039     (0)  
    Ca[13C]O3       6.050e-08   6.060e-08    -7.218    -7.218     0.001     (0)  
    [13C]O[18O]     4.555e-08   4.562e-08    -7.342    -7.341     0.001     (0)  
@@ -31239,56 +31229,56 @@ O(0)          1.113e-13
    CaH[13C]O[18O]O+   2.199e-09   2.017e-09    -8.658    -8.695    -0.037     (0)  
    CaH[13C][18O]O2+   2.199e-09   2.017e-09    -8.658    -8.695    -0.037     (0)  
    Ca[13C]O2[18O]   3.621e-10   3.627e-10    -9.441    -9.440     0.001     (0)  
-   H[13C]O[18O]2-   2.077e-10   1.901e-10    -9.682    -9.721    -0.039     (0)  
-   H[13C][18O]2O-   2.077e-10   1.901e-10    -9.682    -9.721    -0.039     (0)  
    H[13C][18O]O[18O]-   2.077e-10   1.901e-10    -9.682    -9.721    -0.039     (0)  
+   H[13C][18O]2O-   2.077e-10   1.901e-10    -9.682    -9.721    -0.039     (0)  
+   H[13C]O[18O]2-   2.077e-10   1.901e-10    -9.682    -9.721    -0.039     (0)  
    [13C]O2[18O]-2   1.858e-10   1.301e-10    -9.731    -9.886    -0.155     (0)  
 [14C](-4)     0.000e+00
-   [14C]H4         0.000e+00   0.000e+00  -136.633  -136.632     0.001     (0)  
+   [14C]H4         0.000e+00   0.000e+00  -136.382  -136.381     0.001     (0)  
 [14C](4)      2.525e-15
    H[14C]O3-       2.040e-15   1.866e-15   -14.690   -14.729    -0.039     (0)  
    [14C]O2         4.245e-16   4.252e-16   -15.372   -15.371     0.001     (0)  
    CaH[14C]O3+     4.308e-17   3.952e-17   -16.366   -16.403    -0.037     (0)  
-   H[14C]O2[18O]-   4.070e-18   3.724e-18   -17.390   -17.429    -0.039     (0)  
-   H[14C]O[18O]O-   4.070e-18   3.724e-18   -17.390   -17.429    -0.039     (0)  
    H[14C][18O]O2-   4.070e-18   3.724e-18   -17.390   -17.429    -0.039     (0)  
-   Ca[14C]O3       2.362e-18   2.365e-18   -17.627   -17.626     0.001     (0)  
+   H[14C]O[18O]O-   4.070e-18   3.724e-18   -17.390   -17.429    -0.039     (0)  
+   H[14C]O2[18O]-   4.070e-18   3.724e-18   -17.390   -17.429    -0.039     (0)  
+   Ca[14C]O3       2.362e-18   2.366e-18   -17.627   -17.626     0.001     (0)  
    [14C]O[18O]     1.765e-18   1.768e-18   -17.753   -17.753     0.001     (0)  
    [14C]O3-2       1.211e-18   8.487e-19   -17.917   -18.071    -0.155     (0)  
    CaH[14C]O2[18O]+   8.595e-20   7.885e-20   -19.066   -19.103    -0.037     (0)  
-   CaH[14C]O[18O]O+   8.595e-20   7.885e-20   -19.066   -19.103    -0.037     (0)  
    CaH[14C][18O]O2+   8.595e-20   7.885e-20   -19.066   -19.103    -0.037     (0)  
+   CaH[14C]O[18O]O+   8.595e-20   7.885e-20   -19.066   -19.103    -0.037     (0)  
    Ca[14C]O2[18O]   1.414e-20   1.416e-20   -19.850   -19.849     0.001     (0)  
-   H[14C]O[18O]2-   8.121e-21   7.430e-21   -20.090   -20.129    -0.039     (0)  
    H[14C][18O]2O-   8.121e-21   7.430e-21   -20.090   -20.129    -0.039     (0)  
    H[14C][18O]O[18O]-   8.121e-21   7.430e-21   -20.090   -20.129    -0.039     (0)  
+   H[14C]O[18O]2-   8.121e-21   7.430e-21   -20.090   -20.129    -0.039     (0)  
    [14C]O2[18O]-2   7.251e-21   5.080e-21   -20.140   -20.294    -0.155     (0)  
 [18O](-2)     1.109e-01
    H2[18O]         1.108e-01   1.991e-03    -0.955    -2.701    -1.746     (0)  
    HCO2[18O]-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    HC[18O]O2-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
+   HCO[18O]O-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-[18O](0)      2.217e-16
-   O[18O]          2.213e-16   2.216e-16   -15.655   -15.654     0.001     (0)  
-   [18O]2          2.207e-19   2.211e-19   -18.656   -18.655     0.001     (0)  
+[18O](0)      1.661e-16
+   O[18O]          1.657e-16   1.660e-16   -15.781   -15.780     0.001     (0)  
+   [18O]2          1.654e-19   1.656e-19   -18.782   -18.781     0.001     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
   [13C][18O]2(g)   -8.86    -10.36   -1.50  [13C][18O]2
-  [13C]H4(g)     -123.36   -126.22   -2.86  [13C]H4
+  [13C]H4(g)     -123.11   -125.97   -2.86  [13C]H4
   [13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
   [13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
   [14C][18O]2(g)  -19.27    -20.77   -1.50  [14C][18O]2
-  [14C]H4(g)     -133.77   -136.63   -2.86  [14C]H4
+  [14C]H4(g)     -133.52   -136.38   -2.86  [14C]H4
   [14C]O2(g)      -13.90    -15.37   -1.47  [14C]O2
   [14C]O[18O](g)  -16.28    -18.07   -1.79  [14C]O[18O]
-  [18O]2(g)       -16.37    -18.66   -2.29  [18O]2
+  [18O]2(g)       -16.49    -18.78   -2.29  [18O]2
   C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
   Ca[13C][18O]3(s) -10.02     -1.87    8.16  Ca[13C][18O]3
   Ca[13C]O2[18O](s)  -4.17      3.53    7.71  Ca[13C]O2[18O]
@@ -31302,14 +31292,14 @@ O(0)          1.113e-13
   CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
   CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
   Calcite          -0.01     -8.49   -8.48  CaCO3
-  CH4(g)         -121.40   -124.26   -2.86  CH4
+  CH4(g)         -121.15   -124.01   -2.86  CH4
   CO2(g)           -1.53     -3.00   -1.47  CO2
   CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-  H2(g)           -36.41    -39.56   -3.15  H2
+  H2(g)           -36.35    -39.50   -3.15  H2
   H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
   H2O(g)           -1.51     -0.00    1.51  H2O
-  O2(g)           -10.36    -13.26   -2.89  O2
-  O[18O](g)       -13.06    -15.96   -2.89  O[18O]
+  O2(g)           -10.49    -13.38   -2.89  O2
+  O[18O](g)       -13.19    -16.08   -2.89  O[18O]
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -31363,7 +31353,7 @@ Calcite                                     4.06e-03
                       Ca[13C]O[18O]2(s)     5.60e-10     6.93e-11     1.38e-07
                        Ca[13C][18O]3(s)     3.83e-13     4.74e-14     9.45e-11
                            Ca[14C]O3(s)     1.65e-15     1.26e-16     4.06e-13
-                      Ca[14C]O2[18O](s)     1.01e-17     7.78e-19     2.50e-15
+                      Ca[14C]O2[18O](s)     1.02e-17     7.78e-19     2.50e-15
                       Ca[14C]O[18O]2(s)     2.08e-20     1.60e-21     5.14e-18
                        Ca[14C][18O]3(s)     1.43e-23     1.09e-24     3.51e-21
 
@@ -31373,23 +31363,23 @@ Calcite                                     4.06e-03
 
      R(18O)              	 1.99519e-03	        -4.9944  permil    
      R(13C)              	 1.10829e-02	        -8.7063  permil    
-     R(14C)              	 4.10592e-13	         34.918  pmc       
+     R(14C)              	 4.10595e-13	         34.918  pmc       
      R(18O) H2O(l)       	 1.99518e-03	        -4.9959  permil    
      R(18O) OH-          	 1.92122e-03	        -41.883  permil    
      R(18O) H3O+         	 2.04132e-03	         18.012  permil    
      R(18O) O2(aq)       	 1.99518e-03	        -4.9959  permil    
      R(13C) CO2(aq)      	 1.10035e-02	        -15.801  permil    
-     R(14C) CO2(aq)      	 4.04732e-13	         34.419  pmc       
+     R(14C) CO2(aq)      	 4.04734e-13	         34.419  pmc       
      R(18O) CO2(aq)      	 2.07915e-03	         36.878  permil    
      R(18O) HCO3-        	 1.99518e-03	        -4.9959  permil    
      R(13C) HCO3-        	 1.10993e-02	        -7.2382  permil    
-     R(14C) HCO3-        	 4.11805e-13	         35.021  pmc       
+     R(14C) HCO3-        	 4.11807e-13	         35.021  pmc       
      R(18O) CO3-2        	 1.99518e-03	        -4.9959  permil    
      R(13C) CO3-2        	 1.10833e-02	        -8.6629  permil    
-     R(14C) CO3-2        	 4.10624e-13	          34.92  pmc       
+     R(14C) CO3-2        	 4.10626e-13	         34.921  pmc       
      R(18O) Calcite      	 2.05262e-03	          23.65  permil    
      R(13C) Calcite      	 1.11213e-02	        -5.2719  permil    
-     R(14C) Calcite      	 4.13438e-13	          35.16  pmc       
+     R(14C) Calcite      	 4.13440e-13	          35.16  pmc       
 
 --------------------------------Isotope Alphas---------------------------------
 
@@ -31399,12 +31389,12 @@ Calcite                                     4.06e-03
 
 Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
 Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
-Alpha 18O O2(aq)/H2O(l)                           1   -2.2669e-09             0
+Alpha 18O O2(aq)/H2O(l)                           1   -2.2532e-09             0
 Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1   -8.8818e-13             0
+Alpha 18O HCO3-/H2O(l)                            1   -2.7756e-12             0
 Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
 Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1   -1.5905e-09             0
+Alpha 18O CO3-2/H2O(l)                            1   -1.5379e-09             0
 Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
 Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
 Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
@@ -31424,14 +31414,14 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.989      Charge balance
-                                       pe  =  11.231      Adjusted to redox equilibrium
+                                       pe  =  11.219      Adjusted to redox equilibrium
                         Activity of water  =   0.998
                  Ionic strength (mol/kgw)  =   7.138e-03
                        Mass of water (kg)  =   9.971e-01
                  Total alkalinity (eq/kg)  =   4.902e-03
                        Total CO2 (mol/kg)  =   5.840e-03
                          Temperature (°C)  =  25.00
-                  Electrical balance (eq)  =   1.824e-13
+                  Electrical balance (eq)  =   3.128e-13
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
                                Iterations  =   3
                                   Total H  = 1.110126e+02
@@ -31446,24 +31436,24 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
    OH-             1.063e-07   9.713e-08    -6.973    -7.013    -0.039     (0)  
    H2O             5.556e+01   9.980e-01     1.745    -0.001     0.000     18.07
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -124.361  -124.361     0.001     (0)  
+   CH4             0.000e+00   0.000e+00  -124.262  -124.261     0.001     (0)  
 C(4)          5.840e-03
    HCO3-           4.704e-03   4.303e-03    -2.328    -2.366    -0.039     (0)  
    CO2             9.959e-04   9.975e-04    -3.002    -3.001     0.001     (0)  
    CaHCO3+         9.933e-05   9.112e-05    -4.003    -4.040    -0.037     (0)  
    HCO2[18O]-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    HC[18O]O2-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
+   HCO[18O]O-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    CaCO3           5.461e-06   5.470e-06    -5.263    -5.262     0.001     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CO3-2           2.801e-06   1.962e-06    -5.553    -5.707    -0.155     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaCO2[18O]      3.269e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
+   HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HCO[18O]2-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HC[18O]2O-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
-   HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    CO2[18O]-2      1.677e-08   1.175e-08    -7.776    -7.930    -0.155     (0)  
 Ca            2.451e-03
    Ca+2            2.345e-03   1.659e-03    -2.630    -2.780    -0.150     (0)  
@@ -31471,81 +31461,81 @@ Ca            2.451e-03
    CaCO3           5.461e-06   5.470e-06    -5.263    -5.262     0.001     (0)  
    CaH[13C]O3+     1.102e-06   1.011e-06    -5.958    -5.995    -0.037     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    Ca[13C]O3       6.053e-08   6.062e-08    -7.218    -7.217     0.001     (0)  
    CaCO2[18O]      3.269e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-H(0)          5.157e-40
-   H2              2.579e-40   2.583e-40   -39.589   -39.588     0.001     (0)  
-O(0)          1.248e-13
-   O2              6.213e-14   6.224e-14   -13.207   -13.206     0.001     (0)  
-   O[18O]          2.479e-16   2.483e-16   -15.606   -15.605     0.001     (0)  
+H(0)          5.462e-40
+   H2              2.731e-40   2.736e-40   -39.564   -39.563     0.001     (0)  
+O(0)          1.112e-13
+   O2              5.539e-14   5.548e-14   -13.257   -13.256     0.001     (0)  
+   O[18O]          2.210e-16   2.214e-16   -15.656   -15.655     0.001     (0)  
 [13C](-4)     0.000e+00
-   [13C]H4         0.000e+00   0.000e+00  -126.320  -126.319     0.001     (0)  
+   [13C]H4         0.000e+00   0.000e+00  -126.220  -126.219     0.001     (0)  
 [13C](4)      6.473e-05
    H[13C]O3-       5.221e-05   4.776e-05    -4.282    -4.321    -0.039     (0)  
    [13C]O2         1.096e-05   1.098e-05    -4.960    -4.960     0.001     (0)  
    CaH[13C]O3+     1.102e-06   1.011e-06    -5.958    -5.995    -0.037     (0)  
    H[13C]O2[18O]-   1.042e-07   9.530e-08    -6.982    -7.021    -0.039     (0)  
-   H[13C]O[18O]O-   1.042e-07   9.530e-08    -6.982    -7.021    -0.039     (0)  
    H[13C][18O]O2-   1.042e-07   9.530e-08    -6.982    -7.021    -0.039     (0)  
+   H[13C]O[18O]O-   1.042e-07   9.530e-08    -6.982    -7.021    -0.039     (0)  
    Ca[13C]O3       6.053e-08   6.062e-08    -7.218    -7.217     0.001     (0)  
    [13C]O[18O]     4.557e-08   4.564e-08    -7.341    -7.341     0.001     (0)  
    [13C]O3-2       3.105e-08   2.175e-08    -7.508    -7.663    -0.155     (0)  
-   CaH[13C]O2[18O]+   2.200e-09   2.018e-09    -8.658    -8.695    -0.037     (0)  
    CaH[13C]O[18O]O+   2.200e-09   2.018e-09    -8.658    -8.695    -0.037     (0)  
    CaH[13C][18O]O2+   2.200e-09   2.018e-09    -8.658    -8.695    -0.037     (0)  
+   CaH[13C]O2[18O]+   2.200e-09   2.018e-09    -8.658    -8.695    -0.037     (0)  
    Ca[13C]O2[18O]   3.623e-10   3.629e-10    -9.441    -9.440     0.001     (0)  
-   H[13C]O[18O]2-   2.078e-10   1.901e-10    -9.682    -9.721    -0.039     (0)  
-   H[13C][18O]2O-   2.078e-10   1.901e-10    -9.682    -9.721    -0.039     (0)  
    H[13C][18O]O[18O]-   2.078e-10   1.901e-10    -9.682    -9.721    -0.039     (0)  
+   H[13C][18O]2O-   2.078e-10   1.901e-10    -9.682    -9.721    -0.039     (0)  
+   H[13C]O[18O]2-   2.078e-10   1.901e-10    -9.682    -9.721    -0.039     (0)  
    [13C]O2[18O]-2   1.858e-10   1.302e-10    -9.731    -9.885    -0.155     (0)  
 [14C](-4)     0.000e+00
-   [14C]H4         0.000e+00   0.000e+00  -136.754  -136.753     0.001     (0)  
+   [14C]H4         0.000e+00   0.000e+00  -136.654  -136.654     0.001     (0)  
 [14C](4)      2.398e-15
-   H[14C]O3-       1.937e-15   1.772e-15   -14.713   -14.752    -0.039     (0)  
+   H[14C]O3-       1.937e-15   1.772e-15   -14.713   -14.751    -0.039     (0)  
    [14C]O2         4.031e-16   4.037e-16   -15.395   -15.394     0.001     (0)  
    CaH[14C]O3+     4.090e-17   3.752e-17   -16.388   -16.426    -0.037     (0)  
-   H[14C]O2[18O]-   3.865e-18   3.536e-18   -17.413   -17.452    -0.039     (0)  
-   H[14C]O[18O]O-   3.865e-18   3.536e-18   -17.413   -17.452    -0.039     (0)  
    H[14C][18O]O2-   3.865e-18   3.536e-18   -17.413   -17.452    -0.039     (0)  
+   H[14C]O[18O]O-   3.865e-18   3.536e-18   -17.413   -17.452    -0.039     (0)  
+   H[14C]O2[18O]-   3.865e-18   3.536e-18   -17.413   -17.452    -0.039     (0)  
    Ca[14C]O3       2.242e-18   2.246e-18   -17.649   -17.649     0.001     (0)  
    [14C]O[18O]     1.676e-18   1.679e-18   -17.776   -17.775     0.001     (0)  
    [14C]O3-2       1.150e-18   8.058e-19   -17.939   -18.094    -0.155     (0)  
    CaH[14C]O2[18O]+   8.161e-20   7.486e-20   -19.088   -19.126    -0.037     (0)  
-   CaH[14C]O[18O]O+   8.161e-20   7.486e-20   -19.088   -19.126    -0.037     (0)  
    CaH[14C][18O]O2+   8.161e-20   7.486e-20   -19.088   -19.126    -0.037     (0)  
+   CaH[14C]O[18O]O+   8.161e-20   7.486e-20   -19.088   -19.126    -0.037     (0)  
    Ca[14C]O2[18O]   1.342e-20   1.344e-20   -19.872   -19.871     0.001     (0)  
-   H[14C]O[18O]2-   7.711e-21   7.054e-21   -20.113   -20.152    -0.039     (0)  
-   H[14C][18O]2O-   7.711e-21   7.054e-21   -20.113   -20.152    -0.039     (0)  
-   H[14C][18O]O[18O]-   7.711e-21   7.054e-21   -20.113   -20.152    -0.039     (0)  
+   H[14C][18O]O[18O]-   7.711e-21   7.055e-21   -20.113   -20.152    -0.039     (0)  
+   H[14C]O[18O]2-   7.711e-21   7.055e-21   -20.113   -20.152    -0.039     (0)  
+   H[14C][18O]2O-   7.711e-21   7.055e-21   -20.113   -20.152    -0.039     (0)  
    [14C]O2[18O]-2   6.885e-21   4.823e-21   -20.162   -20.317    -0.155     (0)  
 [18O](-2)     1.109e-01
    H2[18O]         1.108e-01   1.991e-03    -0.955    -2.701    -1.746     (0)  
    HCO2[18O]-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    HC[18O]O2-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
+   HCO[18O]O-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-[18O](0)      2.484e-16
-   O[18O]          2.479e-16   2.483e-16   -15.606   -15.605     0.001     (0)  
-   [18O]2          2.473e-19   2.477e-19   -18.607   -18.606     0.001     (0)  
+   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+[18O](0)      2.215e-16
+   O[18O]          2.210e-16   2.214e-16   -15.656   -15.655     0.001     (0)  
+   [18O]2          2.205e-19   2.209e-19   -18.657   -18.656     0.001     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
   [13C][18O]2(g)   -8.86    -10.36   -1.50  [13C][18O]2
-  [13C]H4(g)     -123.46   -126.32   -2.86  [13C]H4
+  [13C]H4(g)     -123.36   -126.22   -2.86  [13C]H4
   [13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
   [13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
   [14C][18O]2(g)  -19.29    -20.79   -1.50  [14C][18O]2
-  [14C]H4(g)     -133.89   -136.75   -2.86  [14C]H4
+  [14C]H4(g)     -133.79   -136.65   -2.86  [14C]H4
   [14C]O2(g)      -13.93    -15.39   -1.47  [14C]O2
   [14C]O[18O](g)  -16.31    -18.09   -1.79  [14C]O[18O]
-  [18O]2(g)       -16.32    -18.61   -2.29  [18O]2
+  [18O]2(g)       -16.37    -18.66   -2.29  [18O]2
   C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
   Ca[13C][18O]3(s) -10.02     -1.87    8.16  Ca[13C][18O]3
   Ca[13C]O2[18O](s)  -4.17      3.53    7.71  Ca[13C]O2[18O]
@@ -31559,14 +31549,14 @@ O(0)          1.248e-13
   CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
   CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
   Calcite          -0.01     -8.49   -8.48  CaCO3
-  CH4(g)         -121.50   -124.36   -2.86  CH4
+  CH4(g)         -121.40   -124.26   -2.86  CH4
   CO2(g)           -1.53     -3.00   -1.47  CO2
   CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-  H2(g)           -36.44    -39.59   -3.15  H2
+  H2(g)           -36.41    -39.56   -3.15  H2
   H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
   H2O(g)           -1.51     -0.00    1.51  H2O
-  O2(g)           -10.31    -13.21   -2.89  O2
-  O[18O](g)       -13.01    -15.91   -2.89  O[18O]
+  O2(g)           -10.36    -13.26   -2.89  O2
+  O[18O](g)       -13.06    -15.96   -2.89  O[18O]
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -31630,23 +31620,23 @@ Calcite                                     4.56e-03
 
      R(18O)              	 1.99519e-03	        -4.9943  permil    
      R(13C)              	 1.10868e-02	        -8.3553  permil    
-     R(14C)              	 3.90860e-13	          33.24  pmc       
+     R(14C)              	 3.90862e-13	          33.24  pmc       
      R(18O) H2O(l)       	 1.99518e-03	        -4.9958  permil    
      R(18O) OH-          	 1.92122e-03	        -41.883  permil    
      R(18O) H3O+         	 2.04132e-03	         18.012  permil    
      R(18O) O2(aq)       	 1.99518e-03	        -4.9958  permil    
      R(13C) CO2(aq)      	 1.10074e-02	        -15.452  permil    
-     R(14C) CO2(aq)      	 3.85281e-13	         32.765  pmc       
+     R(14C) CO2(aq)      	 3.85284e-13	         32.765  pmc       
      R(18O) CO2(aq)      	 2.07915e-03	         36.878  permil    
      R(18O) HCO3-        	 1.99518e-03	        -4.9958  permil    
      R(13C) HCO3-        	 1.11032e-02	        -6.8866  permil    
-     R(14C) HCO3-        	 3.92014e-13	         33.338  pmc       
+     R(14C) HCO3-        	 3.92017e-13	         33.338  pmc       
      R(18O) CO3-2        	 1.99518e-03	        -4.9958  permil    
      R(13C) CO3-2        	 1.10873e-02	        -8.3119  permil    
-     R(14C) CO3-2        	 3.90890e-13	         33.242  pmc       
+     R(14C) CO3-2        	 3.90893e-13	         33.242  pmc       
      R(18O) Calcite      	 2.05262e-03	          23.65  permil    
      R(13C) Calcite      	 1.11252e-02	        -4.9196  permil    
-     R(14C) Calcite      	 3.93569e-13	          33.47  pmc       
+     R(14C) Calcite      	 3.93571e-13	          33.47  pmc       
 
 --------------------------------Isotope Alphas---------------------------------
 
@@ -31656,12 +31646,12 @@ Calcite                                     4.56e-03
 
 Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
 Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
-Alpha 18O O2(aq)/H2O(l)                           1   -2.2405e-09             0
+Alpha 18O O2(aq)/H2O(l)                           1    -2.258e-09             0
 Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1   -2.5535e-12             0
+Alpha 18O HCO3-/H2O(l)                            1    4.4409e-13             0
 Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
 Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1   -1.6779e-09             0
+Alpha 18O CO3-2/H2O(l)                            1   -1.6883e-09             0
 Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
 Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
 Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
@@ -31681,14 +31671,14 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.989      Charge balance
-                                       pe  =  11.211      Adjusted to redox equilibrium
+                                       pe  =  11.204      Adjusted to redox equilibrium
                         Activity of water  =   0.998
                  Ionic strength (mol/kgw)  =   7.138e-03
                        Mass of water (kg)  =   9.971e-01
                  Total alkalinity (eq/kg)  =   4.902e-03
                        Total CO2 (mol/kg)  =   5.840e-03
                          Temperature (°C)  =  25.00
-                  Electrical balance (eq)  =   1.824e-13
+                  Electrical balance (eq)  =   3.128e-13
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
                                Iterations  =   3
                                   Total H  = 1.110126e+02
@@ -31703,14 +31693,14 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
    OH-             1.063e-07   9.713e-08    -6.973    -7.013    -0.039     (0)  
    H2O             5.556e+01   9.980e-01     1.745    -0.001     0.000     18.07
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -124.201  -124.201     0.001     (0)  
+   CH4             0.000e+00   0.000e+00  -124.145  -124.144     0.001     (0)  
 C(4)          5.840e-03
    HCO3-           4.704e-03   4.303e-03    -2.328    -2.366    -0.039     (0)  
    CO2             9.959e-04   9.975e-04    -3.002    -3.001     0.001     (0)  
    CaHCO3+         9.933e-05   9.112e-05    -4.003    -4.040    -0.037     (0)  
-   HCO2[18O]-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    HC[18O]O2-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
+   HCO[18O]O-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
+   HCO2[18O]-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    CaCO3           5.461e-06   5.470e-06    -5.263    -5.262     0.001     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CO3-2           2.801e-06   1.962e-06    -5.553    -5.707    -0.155     (0)  
@@ -31718,9 +31708,9 @@ C(4)          5.840e-03
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaCO2[18O]      3.269e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
+   HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HCO[18O]2-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HC[18O]2O-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
-   HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    CO2[18O]-2      1.677e-08   1.175e-08    -7.776    -7.930    -0.155     (0)  
 Ca            2.451e-03
    Ca+2            2.345e-03   1.659e-03    -2.630    -2.780    -0.150     (0)  
@@ -31728,50 +31718,50 @@ Ca            2.451e-03
    CaCO3           5.461e-06   5.470e-06    -5.263    -5.262     0.001     (0)  
    CaH[13C]O3+     1.103e-06   1.012e-06    -5.957    -5.995    -0.037     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    Ca[13C]O3       6.055e-08   6.065e-08    -7.218    -7.217     0.001     (0)  
    CaCO2[18O]      3.269e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-H(0)          5.655e-40
-   H2              2.828e-40   2.832e-40   -39.549   -39.548     0.001     (0)  
-O(0)          1.038e-13
-   O2              5.167e-14   5.176e-14   -13.287   -13.286     0.001     (0)  
-   O[18O]          2.062e-16   2.065e-16   -15.686   -15.685     0.001     (0)  
+H(0)          5.841e-40
+   H2              2.920e-40   2.925e-40   -39.535   -39.534     0.001     (0)  
+O(0)          9.726e-14
+   O2              4.844e-14   4.852e-14   -13.315   -13.314     0.001     (0)  
+   O[18O]          1.933e-16   1.936e-16   -15.714   -15.713     0.001     (0)  
 [13C](-4)     0.000e+00
-   [13C]H4         0.000e+00   0.000e+00  -126.160  -126.159     0.001     (0)  
+   [13C]H4         0.000e+00   0.000e+00  -126.103  -126.103     0.001     (0)  
 [13C](4)      6.475e-05
    H[13C]O3-       5.223e-05   4.778e-05    -4.282    -4.321    -0.039     (0)  
    [13C]O2         1.096e-05   1.098e-05    -4.960    -4.959     0.001     (0)  
    CaH[13C]O3+     1.103e-06   1.012e-06    -5.957    -5.995    -0.037     (0)  
-   H[13C]O2[18O]-   1.042e-07   9.533e-08    -6.982    -7.021    -0.039     (0)  
-   H[13C]O[18O]O-   1.042e-07   9.533e-08    -6.982    -7.021    -0.039     (0)  
    H[13C][18O]O2-   1.042e-07   9.533e-08    -6.982    -7.021    -0.039     (0)  
+   H[13C]O[18O]O-   1.042e-07   9.533e-08    -6.982    -7.021    -0.039     (0)  
+   H[13C]O2[18O]-   1.042e-07   9.533e-08    -6.982    -7.021    -0.039     (0)  
    Ca[13C]O3       6.055e-08   6.065e-08    -7.218    -7.217     0.001     (0)  
    [13C]O[18O]     4.558e-08   4.566e-08    -7.341    -7.340     0.001     (0)  
    [13C]O3-2       3.106e-08   2.176e-08    -7.508    -7.662    -0.155     (0)  
+   CaH[13C][18O]O2+   2.200e-09   2.019e-09    -8.657    -8.695    -0.037     (0)  
    CaH[13C]O2[18O]+   2.200e-09   2.019e-09    -8.657    -8.695    -0.037     (0)  
    CaH[13C]O[18O]O+   2.200e-09   2.019e-09    -8.657    -8.695    -0.037     (0)  
-   CaH[13C][18O]O2+   2.200e-09   2.019e-09    -8.657    -8.695    -0.037     (0)  
    Ca[13C]O2[18O]   3.624e-10   3.630e-10    -9.441    -9.440     0.001     (0)  
-   H[13C]O[18O]2-   2.079e-10   1.902e-10    -9.682    -9.721    -0.039     (0)  
-   H[13C][18O]2O-   2.079e-10   1.902e-10    -9.682    -9.721    -0.039     (0)  
    H[13C][18O]O[18O]-   2.079e-10   1.902e-10    -9.682    -9.721    -0.039     (0)  
+   H[13C][18O]2O-   2.079e-10   1.902e-10    -9.682    -9.721    -0.039     (0)  
+   H[13C]O[18O]2-   2.079e-10   1.902e-10    -9.682    -9.721    -0.039     (0)  
    [13C]O2[18O]-2   1.859e-10   1.302e-10    -9.731    -9.885    -0.155     (0)  
 [14C](-4)     0.000e+00
-   [14C]H4         0.000e+00   0.000e+00  -136.615  -136.615     0.001     (0)  
+   [14C]H4         0.000e+00   0.000e+00  -136.559  -136.559     0.001     (0)  
 [14C](4)      2.283e-15
    H[14C]O3-       1.844e-15   1.687e-15   -14.734   -14.773    -0.039     (0)  
    [14C]O2         3.837e-16   3.843e-16   -15.416   -15.415     0.001     (0)  
    CaH[14C]O3+     3.894e-17   3.572e-17   -16.410   -16.447    -0.037     (0)  
-   H[14C]O2[18O]-   3.679e-18   3.366e-18   -17.434   -17.473    -0.039     (0)  
-   H[14C]O[18O]O-   3.679e-18   3.366e-18   -17.434   -17.473    -0.039     (0)  
    H[14C][18O]O2-   3.679e-18   3.366e-18   -17.434   -17.473    -0.039     (0)  
+   H[14C]O[18O]O-   3.679e-18   3.366e-18   -17.434   -17.473    -0.039     (0)  
+   H[14C]O2[18O]-   3.679e-18   3.366e-18   -17.434   -17.473    -0.039     (0)  
    Ca[14C]O3       2.135e-18   2.138e-18   -17.671   -17.670     0.001     (0)  
    [14C]O[18O]     1.595e-18   1.598e-18   -17.797   -17.796     0.001     (0)  
    [14C]O3-2       1.095e-18   7.671e-19   -17.961   -18.115    -0.155     (0)  
    CaH[14C]O2[18O]+   7.769e-20   7.127e-20   -19.110   -19.147    -0.037     (0)  
-   CaH[14C]O[18O]O+   7.769e-20   7.127e-20   -19.110   -19.147    -0.037     (0)  
    CaH[14C][18O]O2+   7.769e-20   7.127e-20   -19.110   -19.147    -0.037     (0)  
+   CaH[14C]O[18O]O+   7.769e-20   7.127e-20   -19.110   -19.147    -0.037     (0)  
    Ca[14C]O2[18O]   1.278e-20   1.280e-20   -19.894   -19.893     0.001     (0)  
    H[14C]O[18O]2-   7.340e-21   6.715e-21   -20.134   -20.173    -0.039     (0)  
    H[14C][18O]2O-   7.340e-21   6.715e-21   -20.134   -20.173    -0.039     (0)  
@@ -31780,29 +31770,29 @@ O(0)          1.038e-13
 [18O](-2)     1.109e-01
    H2[18O]         1.108e-01   1.991e-03    -0.955    -2.701    -1.746     (0)  
    HCO2[18O]-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    HC[18O]O2-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
+   HCO[18O]O-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-[18O](0)      2.066e-16
-   O[18O]          2.062e-16   2.065e-16   -15.686   -15.685     0.001     (0)  
-   [18O]2          2.057e-19   2.060e-19   -18.687   -18.686     0.001     (0)  
+[18O](0)      1.937e-16
+   O[18O]          1.933e-16   1.936e-16   -15.714   -15.713     0.001     (0)  
+   [18O]2          1.928e-19   1.931e-19   -18.715   -18.714     0.001     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
   [13C][18O]2(g)   -8.86    -10.36   -1.50  [13C][18O]2
-  [13C]H4(g)     -123.30   -126.16   -2.86  [13C]H4
+  [13C]H4(g)     -123.24   -126.10   -2.86  [13C]H4
   [13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
   [13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
   [14C][18O]2(g)  -19.31    -20.82   -1.50  [14C][18O]2
-  [14C]H4(g)     -133.75   -136.61   -2.86  [14C]H4
+  [14C]H4(g)     -133.70   -136.56   -2.86  [14C]H4
   [14C]O2(g)      -13.95    -15.42   -1.47  [14C]O2
   [14C]O[18O](g)  -16.33    -18.12   -1.79  [14C]O[18O]
-  [18O]2(g)       -16.40    -18.69   -2.29  [18O]2
+  [18O]2(g)       -16.42    -18.71   -2.29  [18O]2
   C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
   Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
   Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
@@ -31816,14 +31806,14 @@ O(0)          1.038e-13
   CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
   CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
   Calcite          -0.01     -8.49   -8.48  CaCO3
-  CH4(g)         -121.34   -124.20   -2.86  CH4
+  CH4(g)         -121.28   -124.14   -2.86  CH4
   CO2(g)           -1.53     -3.00   -1.47  CO2
   CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-  H2(g)           -36.40    -39.55   -3.15  H2
+  H2(g)           -36.38    -39.53   -3.15  H2
   H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
   H2O(g)           -1.51     -0.00    1.51  H2O
-  O2(g)           -10.39    -13.29   -2.89  O2
-  O[18O](g)       -13.09    -15.99   -2.89  O[18O]
+  O2(g)           -10.42    -13.31   -2.89  O2
+  O[18O](g)       -13.12    -16.01   -2.89  O[18O]
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -31887,23 +31877,23 @@ Calcite                                     5.06e-03
 
      R(18O)              	 1.99519e-03	        -4.9941  permil    
      R(13C)              	 1.10904e-02	        -8.0364  permil    
-     R(14C)              	 3.72937e-13	         31.715  pmc       
+     R(14C)              	 3.72940e-13	         31.716  pmc       
      R(18O) H2O(l)       	 1.99518e-03	        -4.9957  permil    
      R(18O) OH-          	 1.92122e-03	        -41.883  permil    
      R(18O) H3O+         	 2.04132e-03	         18.012  permil    
      R(18O) O2(aq)       	 1.99518e-03	        -4.9957  permil    
      R(13C) CO2(aq)      	 1.10110e-02	        -15.135  permil    
-     R(14C) CO2(aq)      	 3.67615e-13	         31.263  pmc       
+     R(14C) CO2(aq)      	 3.67617e-13	         31.263  pmc       
      R(18O) CO2(aq)      	 2.07915e-03	         36.878  permil    
      R(18O) HCO3-        	 1.99518e-03	        -4.9957  permil    
      R(13C) HCO3-        	 1.11068e-02	        -6.5673  permil    
-     R(14C) HCO3-        	 3.74039e-13	         31.809  pmc       
+     R(14C) HCO3-        	 3.74041e-13	         31.809  pmc       
      R(18O) CO3-2        	 1.99518e-03	        -4.9957  permil    
      R(13C) CO3-2        	 1.10908e-02	         -7.993  permil    
-     R(14C) CO3-2        	 3.72966e-13	         31.718  pmc       
+     R(14C) CO3-2        	 3.72969e-13	         31.718  pmc       
      R(18O) Calcite      	 2.05262e-03	         23.651  permil    
      R(13C) Calcite      	 1.11288e-02	        -4.5996  permil    
-     R(14C) Calcite      	 3.75522e-13	         31.935  pmc       
+     R(14C) Calcite      	 3.75525e-13	         31.935  pmc       
 
 --------------------------------Isotope Alphas---------------------------------
 
@@ -31913,12 +31903,12 @@ Calcite                                     5.06e-03
 
 Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
 Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
-Alpha 18O O2(aq)/H2O(l)                           1   -2.2669e-09             0
+Alpha 18O O2(aq)/H2O(l)                           1   -2.2523e-09             0
 Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1   -4.5519e-12             0
+Alpha 18O HCO3-/H2O(l)                            1   -1.9984e-12             0
 Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
 Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1   -1.6164e-09             0
+Alpha 18O CO3-2/H2O(l)                            1   -1.6979e-09             0
 Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
 Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
 Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
@@ -31938,14 +31928,14 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.989      Charge balance
-                                       pe  =  11.217      Adjusted to redox equilibrium
+                                       pe  =  11.175      Adjusted to redox equilibrium
                         Activity of water  =   0.998
                  Ionic strength (mol/kgw)  =   7.138e-03
                        Mass of water (kg)  =   9.971e-01
                  Total alkalinity (eq/kg)  =   4.902e-03
                        Total CO2 (mol/kg)  =   5.840e-03
                          Temperature (°C)  =  25.00
-                  Electrical balance (eq)  =   1.824e-13
+                  Electrical balance (eq)  =   3.128e-13
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
                                Iterations  =   3
                                   Total H  = 1.110126e+02
@@ -31960,24 +31950,24 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
    OH-             1.063e-07   9.713e-08    -6.973    -7.013    -0.039     (0)  
    H2O             5.556e+01   9.980e-01     1.745    -0.001     0.000     18.07
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -124.249  -124.249     0.001     (0)  
+   CH4             0.000e+00   0.000e+00  -123.915  -123.914     0.001     (0)  
 C(4)          5.840e-03
    HCO3-           4.704e-03   4.303e-03    -2.328    -2.366    -0.039     (0)  
    CO2             9.959e-04   9.975e-04    -3.002    -3.001     0.001     (0)  
    CaHCO3+         9.933e-05   9.112e-05    -4.003    -4.040    -0.037     (0)  
-   HCO2[18O]-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    HCO[18O]O-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
+   HCO2[18O]-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    HC[18O]O2-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    CaCO3           5.461e-06   5.470e-06    -5.263    -5.262     0.001     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CO3-2           2.801e-06   1.962e-06    -5.553    -5.707    -0.155     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaCO2[18O]      3.269e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
+   HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HCO[18O]2-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HC[18O]2O-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
-   HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    CO2[18O]-2      1.677e-08   1.175e-08    -7.776    -7.930    -0.155     (0)  
 Ca            2.451e-03
    Ca+2            2.345e-03   1.659e-03    -2.630    -2.780    -0.150     (0)  
@@ -31985,23 +31975,23 @@ Ca            2.451e-03
    CaCO3           5.461e-06   5.470e-06    -5.263    -5.262     0.001     (0)  
    CaH[13C]O3+     1.103e-06   1.012e-06    -5.957    -5.995    -0.037     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    Ca[13C]O3       6.057e-08   6.067e-08    -7.218    -7.217     0.001     (0)  
    CaCO2[18O]      3.269e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-H(0)          5.500e-40
-   H2              2.750e-40   2.755e-40   -39.561   -39.560     0.001     (0)  
-O(0)          1.097e-13
-   O2              5.462e-14   5.471e-14   -13.263   -13.262     0.001     (0)  
-   O[18O]          2.180e-16   2.183e-16   -15.662   -15.661     0.001     (0)  
+H(0)          6.668e-40
+   H2              3.334e-40   3.339e-40   -39.477   -39.476     0.001     (0)  
+O(0)          7.464e-14
+   O2              3.717e-14   3.723e-14   -13.430   -13.429     0.001     (0)  
+   O[18O]          1.483e-16   1.486e-16   -15.829   -15.828     0.001     (0)  
 [13C](-4)     0.000e+00
-   [13C]H4         0.000e+00   0.000e+00  -126.208  -126.207     0.001     (0)  
+   [13C]H4         0.000e+00   0.000e+00  -125.873  -125.873     0.001     (0)  
 [13C](4)      6.477e-05
    H[13C]O3-       5.224e-05   4.780e-05    -4.282    -4.321    -0.039     (0)  
    [13C]O2         1.097e-05   1.098e-05    -4.960    -4.959     0.001     (0)  
    CaH[13C]O3+     1.103e-06   1.012e-06    -5.957    -5.995    -0.037     (0)  
-   H[13C]O2[18O]-   1.042e-07   9.536e-08    -6.982    -7.021    -0.039     (0)  
    H[13C]O[18O]O-   1.042e-07   9.536e-08    -6.982    -7.021    -0.039     (0)  
+   H[13C]O2[18O]-   1.042e-07   9.536e-08    -6.982    -7.021    -0.039     (0)  
    H[13C][18O]O2-   1.042e-07   9.536e-08    -6.982    -7.021    -0.039     (0)  
    Ca[13C]O3       6.057e-08   6.067e-08    -7.218    -7.217     0.001     (0)  
    [13C]O[18O]     4.560e-08   4.567e-08    -7.341    -7.340     0.001     (0)  
@@ -32010,56 +32000,56 @@ O(0)          1.097e-13
    CaH[13C]O[18O]O+   2.201e-09   2.019e-09    -8.657    -8.695    -0.037     (0)  
    CaH[13C][18O]O2+   2.201e-09   2.019e-09    -8.657    -8.695    -0.037     (0)  
    Ca[13C]O2[18O]   3.625e-10   3.631e-10    -9.441    -9.440     0.001     (0)  
-   H[13C]O[18O]2-   2.080e-10   1.903e-10    -9.682    -9.721    -0.039     (0)  
-   H[13C][18O]2O-   2.080e-10   1.903e-10    -9.682    -9.721    -0.039     (0)  
    H[13C][18O]O[18O]-   2.080e-10   1.903e-10    -9.682    -9.721    -0.039     (0)  
+   H[13C][18O]2O-   2.080e-10   1.903e-10    -9.682    -9.721    -0.039     (0)  
+   H[13C]O[18O]2-   2.080e-10   1.903e-10    -9.682    -9.721    -0.039     (0)  
    [13C]O2[18O]-2   1.860e-10   1.303e-10    -9.731    -9.885    -0.155     (0)  
 [14C](-4)     0.000e+00
-   [14C]H4         0.000e+00   0.000e+00  -136.684  -136.683     0.001     (0)  
+   [14C]H4         0.000e+00   0.000e+00  -136.350  -136.349     0.001     (0)  
 [14C](4)      2.178e-15
    H[14C]O3-       1.759e-15   1.610e-15   -14.755   -14.793    -0.039     (0)  
    [14C]O2         3.661e-16   3.667e-16   -15.436   -15.436     0.001     (0)  
    CaH[14C]O3+     3.715e-17   3.408e-17   -16.430   -16.467    -0.037     (0)  
-   H[14C]O2[18O]-   3.510e-18   3.211e-18   -17.455   -17.493    -0.039     (0)  
-   H[14C]O[18O]O-   3.510e-18   3.211e-18   -17.455   -17.493    -0.039     (0)  
    H[14C][18O]O2-   3.510e-18   3.211e-18   -17.455   -17.493    -0.039     (0)  
+   H[14C]O[18O]O-   3.510e-18   3.211e-18   -17.455   -17.493    -0.039     (0)  
+   H[14C]O2[18O]-   3.510e-18   3.211e-18   -17.455   -17.493    -0.039     (0)  
    Ca[14C]O3       2.037e-18   2.040e-18   -17.691   -17.690     0.001     (0)  
    [14C]O[18O]     1.522e-18   1.525e-18   -17.817   -17.817     0.001     (0)  
    [14C]O3-2       1.045e-18   7.319e-19   -17.981   -18.136    -0.155     (0)  
-   CaH[14C]O2[18O]+   7.413e-20   6.800e-20   -19.130   -19.168    -0.037     (0)  
-   CaH[14C]O[18O]O+   7.413e-20   6.800e-20   -19.130   -19.168    -0.037     (0)  
-   CaH[14C][18O]O2+   7.413e-20   6.800e-20   -19.130   -19.168    -0.037     (0)  
+   CaH[14C]O2[18O]+   7.413e-20   6.800e-20   -19.130   -19.167    -0.037     (0)  
+   CaH[14C][18O]O2+   7.413e-20   6.800e-20   -19.130   -19.167    -0.037     (0)  
+   CaH[14C]O[18O]O+   7.413e-20   6.800e-20   -19.130   -19.167    -0.037     (0)  
    Ca[14C]O2[18O]   1.219e-20   1.221e-20   -19.914   -19.913     0.001     (0)  
-   H[14C]O[18O]2-   7.004e-21   6.407e-21   -20.155   -20.193    -0.039     (0)  
-   H[14C][18O]2O-   7.004e-21   6.407e-21   -20.155   -20.193    -0.039     (0)  
-   H[14C][18O]O[18O]-   7.004e-21   6.407e-21   -20.155   -20.193    -0.039     (0)  
+   H[14C][18O]2O-   7.004e-21   6.408e-21   -20.155   -20.193    -0.039     (0)  
+   H[14C][18O]O[18O]-   7.004e-21   6.408e-21   -20.155   -20.193    -0.039     (0)  
+   H[14C]O[18O]2-   7.004e-21   6.408e-21   -20.155   -20.193    -0.039     (0)  
    [14C]O2[18O]-2   6.254e-21   4.381e-21   -20.204   -20.358    -0.155     (0)  
 [18O](-2)     1.109e-01
    H2[18O]         1.108e-01   1.991e-03    -0.955    -2.701    -1.746     (0)  
    HCO2[18O]-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    HC[18O]O2-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
+   HCO[18O]O-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-[18O](0)      2.184e-16
-   O[18O]          2.180e-16   2.183e-16   -15.662   -15.661     0.001     (0)  
-   [18O]2          2.174e-19   2.178e-19   -18.663   -18.662     0.001     (0)  
+   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+[18O](0)      1.486e-16
+   O[18O]          1.483e-16   1.486e-16   -15.829   -15.828     0.001     (0)  
+   [18O]2          1.480e-19   1.482e-19   -18.830   -18.829     0.001     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
   [13C][18O]2(g)   -8.86    -10.36   -1.50  [13C][18O]2
-  [13C]H4(g)     -123.35   -126.21   -2.86  [13C]H4
+  [13C]H4(g)     -123.01   -125.87   -2.86  [13C]H4
   [13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
   [13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
   [14C][18O]2(g)  -19.33    -20.84   -1.50  [14C][18O]2
-  [14C]H4(g)     -133.82   -136.68   -2.86  [14C]H4
+  [14C]H4(g)     -133.49   -136.35   -2.86  [14C]H4
   [14C]O2(g)      -13.97    -15.44   -1.47  [14C]O2
   [14C]O[18O](g)  -16.35    -18.14   -1.79  [14C]O[18O]
-  [18O]2(g)       -16.37    -18.66   -2.29  [18O]2
+  [18O]2(g)       -16.54    -18.83   -2.29  [18O]2
   C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
   Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
   Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
@@ -32073,14 +32063,14 @@ O(0)          1.097e-13
   CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
   CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
   Calcite          -0.01     -8.49   -8.48  CaCO3
-  CH4(g)         -121.39   -124.25   -2.86  CH4
+  CH4(g)         -121.05   -123.91   -2.86  CH4
   CO2(g)           -1.53     -3.00   -1.47  CO2
   CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-  H2(g)           -36.41    -39.56   -3.15  H2
+  H2(g)           -36.33    -39.48   -3.15  H2
   H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
   H2O(g)           -1.51     -0.00    1.51  H2O
-  O2(g)           -10.37    -13.26   -2.89  O2
-  O[18O](g)       -13.07    -15.96   -2.89  O[18O]
+  O2(g)           -10.54    -13.43   -2.89  O2
+  O[18O](g)       -13.24    -16.13   -2.89  O[18O]
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -32144,23 +32134,23 @@ Calcite                                     5.56e-03
 
      R(18O)              	 1.99519e-03	         -4.994  permil    
      R(13C)              	 1.10936e-02	        -7.7455  permil    
-     R(14C)              	 3.56587e-13	         30.325  pmc       
+     R(14C)              	 3.56589e-13	         30.325  pmc       
      R(18O) H2O(l)       	 1.99518e-03	        -4.9955  permil    
      R(18O) OH-          	 1.92122e-03	        -41.883  permil    
      R(18O) H3O+         	 2.04132e-03	         18.012  permil    
      R(18O) O2(aq)       	 1.99518e-03	        -4.9955  permil    
      R(13C) CO2(aq)      	 1.10142e-02	        -14.847  permil    
-     R(14C) CO2(aq)      	 3.51497e-13	         29.892  pmc       
+     R(14C) CO2(aq)      	 3.51499e-13	         29.892  pmc       
      R(18O) CO2(aq)      	 2.07915e-03	         36.878  permil    
      R(18O) HCO3-        	 1.99518e-03	        -4.9955  permil    
      R(13C) HCO3-        	 1.11100e-02	        -6.2759  permil    
-     R(14C) HCO3-        	 3.57640e-13	         30.414  pmc       
+     R(14C) HCO3-        	 3.57642e-13	         30.415  pmc       
      R(18O) CO3-2        	 1.99518e-03	        -4.9955  permil    
      R(13C) CO3-2        	 1.10941e-02	         -7.702  permil    
-     R(14C) CO3-2        	 3.56614e-13	         30.327  pmc       
+     R(14C) CO3-2        	 3.56616e-13	         30.327  pmc       
      R(18O) Calcite      	 2.05262e-03	         23.651  permil    
      R(13C) Calcite      	 1.11320e-02	        -4.3077  permil    
-     R(14C) Calcite      	 3.59058e-13	         30.535  pmc       
+     R(14C) Calcite      	 3.59060e-13	         30.535  pmc       
 
 --------------------------------Isotope Alphas---------------------------------
 
@@ -32170,12 +32160,12 @@ Calcite                                     5.56e-03
 
 Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
 Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
-Alpha 18O O2(aq)/H2O(l)                           1   -2.2466e-09             0
+Alpha 18O O2(aq)/H2O(l)                           1   -2.2647e-09             0
 Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1   -8.8818e-13             0
+Alpha 18O HCO3-/H2O(l)                            1   -2.5535e-12             0
 Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
 Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1   -1.6591e-09             0
+Alpha 18O CO3-2/H2O(l)                            1   -1.6028e-09             0
 Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
 Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
 Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
@@ -32195,14 +32185,14 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.989      Charge balance
-                                       pe  =  11.241      Adjusted to redox equilibrium
+                                       pe  =  11.216      Adjusted to redox equilibrium
                         Activity of water  =   0.998
                  Ionic strength (mol/kgw)  =   7.138e-03
                        Mass of water (kg)  =   9.971e-01
                  Total alkalinity (eq/kg)  =   4.902e-03
                        Total CO2 (mol/kg)  =   5.840e-03
                          Temperature (°C)  =  25.00
-                  Electrical balance (eq)  =   1.824e-13
+                  Electrical balance (eq)  =   3.128e-13
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
                                Iterations  =   3
                                   Total H  = 1.110126e+02
@@ -32217,14 +32207,14 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
    OH-             1.063e-07   9.713e-08    -6.973    -7.013    -0.039     (0)  
    H2O             5.556e+01   9.980e-01     1.745    -0.001     0.000     18.07
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -124.437  -124.436     0.001     (0)  
+   CH4             0.000e+00   0.000e+00  -124.238  -124.237     0.001     (0)  
 C(4)          5.840e-03
    HCO3-           4.704e-03   4.303e-03    -2.328    -2.366    -0.039     (0)  
    CO2             9.959e-04   9.975e-04    -3.002    -3.001     0.001     (0)  
    CaHCO3+         9.933e-05   9.112e-05    -4.003    -4.040    -0.037     (0)  
    HCO2[18O]-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    HC[18O]O2-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
+   HCO[18O]O-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    CaCO3           5.461e-06   5.470e-06    -5.263    -5.262     0.001     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CO3-2           2.801e-06   1.962e-06    -5.553    -5.707    -0.155     (0)  
@@ -32232,9 +32222,9 @@ C(4)          5.840e-03
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaCO2[18O]      3.269e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
+   HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HCO[18O]2-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HC[18O]2O-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
-   HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    CO2[18O]-2      1.677e-08   1.175e-08    -7.776    -7.930    -0.155     (0)  
 Ca            2.451e-03
    Ca+2            2.345e-03   1.659e-03    -2.630    -2.780    -0.150     (0)  
@@ -32242,81 +32232,81 @@ Ca            2.451e-03
    CaCO3           5.461e-06   5.470e-06    -5.263    -5.262     0.001     (0)  
    CaH[13C]O3+     1.104e-06   1.012e-06    -5.957    -5.995    -0.037     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    Ca[13C]O3       6.058e-08   6.068e-08    -7.218    -7.217     0.001     (0)  
    CaCO2[18O]      3.269e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-H(0)          4.937e-40
-   H2              2.468e-40   2.473e-40   -39.608   -39.607     0.001     (0)  
-O(0)          1.361e-13
-   O2              6.780e-14   6.791e-14   -13.169   -13.168     0.001     (0)  
-   O[18O]          2.706e-16   2.710e-16   -15.568   -15.567     0.001     (0)  
+H(0)          5.538e-40
+   H2              2.769e-40   2.774e-40   -39.558   -39.557     0.001     (0)  
+O(0)          1.082e-13
+   O2              5.388e-14   5.397e-14   -13.269   -13.268     0.001     (0)  
+   O[18O]          2.150e-16   2.154e-16   -15.668   -15.667     0.001     (0)  
 [13C](-4)     0.000e+00
-   [13C]H4         0.000e+00   0.000e+00  -126.395  -126.395     0.001     (0)  
+   [13C]H4         0.000e+00   0.000e+00  -126.196  -126.195     0.001     (0)  
 [13C](4)      6.479e-05
    H[13C]O3-       5.226e-05   4.781e-05    -4.282    -4.320    -0.039     (0)  
    [13C]O2         1.097e-05   1.099e-05    -4.960    -4.959     0.001     (0)  
    CaH[13C]O3+     1.104e-06   1.012e-06    -5.957    -5.995    -0.037     (0)  
    H[13C]O2[18O]-   1.043e-07   9.539e-08    -6.982    -7.020    -0.039     (0)  
-   H[13C]O[18O]O-   1.043e-07   9.539e-08    -6.982    -7.020    -0.039     (0)  
    H[13C][18O]O2-   1.043e-07   9.539e-08    -6.982    -7.020    -0.039     (0)  
+   H[13C]O[18O]O-   1.043e-07   9.539e-08    -6.982    -7.020    -0.039     (0)  
    Ca[13C]O3       6.058e-08   6.068e-08    -7.218    -7.217     0.001     (0)  
    [13C]O[18O]     4.561e-08   4.569e-08    -7.341    -7.340     0.001     (0)  
    [13C]O3-2       3.108e-08   2.177e-08    -7.508    -7.662    -0.155     (0)  
-   CaH[13C]O2[18O]+   2.202e-09   2.020e-09    -8.657    -8.695    -0.037     (0)  
    CaH[13C]O[18O]O+   2.202e-09   2.020e-09    -8.657    -8.695    -0.037     (0)  
    CaH[13C][18O]O2+   2.202e-09   2.020e-09    -8.657    -8.695    -0.037     (0)  
+   CaH[13C]O2[18O]+   2.202e-09   2.020e-09    -8.657    -8.695    -0.037     (0)  
    Ca[13C]O2[18O]   3.626e-10   3.632e-10    -9.441    -9.440     0.001     (0)  
-   H[13C]O[18O]2-   2.080e-10   1.903e-10    -9.682    -9.721    -0.039     (0)  
-   H[13C][18O]2O-   2.080e-10   1.903e-10    -9.682    -9.721    -0.039     (0)  
    H[13C][18O]O[18O]-   2.080e-10   1.903e-10    -9.682    -9.721    -0.039     (0)  
+   H[13C][18O]2O-   2.080e-10   1.903e-10    -9.682    -9.721    -0.039     (0)  
+   H[13C]O[18O]2-   2.080e-10   1.903e-10    -9.682    -9.721    -0.039     (0)  
    [13C]O2[18O]-2   1.860e-10   1.303e-10    -9.730    -9.885    -0.155     (0)  
 [14C](-4)     0.000e+00
-   [14C]H4         0.000e+00   0.000e+00  -136.891  -136.891     0.001     (0)  
+   [14C]H4         0.000e+00   0.000e+00  -136.692  -136.691     0.001     (0)  
 [14C](4)      2.083e-15
    H[14C]O3-       1.682e-15   1.539e-15   -14.774   -14.813    -0.039     (0)  
    [14C]O2         3.500e-16   3.506e-16   -15.456   -15.455     0.001     (0)  
    CaH[14C]O3+     3.552e-17   3.259e-17   -16.449   -16.487    -0.037     (0)  
-   H[14C]O2[18O]-   3.356e-18   3.071e-18   -17.474   -17.513    -0.039     (0)  
-   H[14C]O[18O]O-   3.356e-18   3.071e-18   -17.474   -17.513    -0.039     (0)  
    H[14C][18O]O2-   3.356e-18   3.071e-18   -17.474   -17.513    -0.039     (0)  
+   H[14C]O[18O]O-   3.356e-18   3.071e-18   -17.474   -17.513    -0.039     (0)  
+   H[14C]O2[18O]-   3.356e-18   3.071e-18   -17.474   -17.513    -0.039     (0)  
    Ca[14C]O3       1.947e-18   1.951e-18   -17.711   -17.710     0.001     (0)  
    [14C]O[18O]     1.456e-18   1.458e-18   -17.837   -17.836     0.001     (0)  
    [14C]O3-2       9.990e-19   6.998e-19   -18.000   -18.155    -0.155     (0)  
-   CaH[14C]O2[18O]+   7.088e-20   6.502e-20   -19.150   -19.187    -0.037     (0)  
-   CaH[14C]O[18O]O+   7.088e-20   6.502e-20   -19.150   -19.187    -0.037     (0)  
-   CaH[14C][18O]O2+   7.088e-20   6.502e-20   -19.150   -19.187    -0.037     (0)  
+   CaH[14C]O2[18O]+   7.088e-20   6.502e-20   -19.149   -19.187    -0.037     (0)  
+   CaH[14C][18O]O2+   7.088e-20   6.502e-20   -19.149   -19.187    -0.037     (0)  
+   CaH[14C]O[18O]O+   7.088e-20   6.502e-20   -19.149   -19.187    -0.037     (0)  
    Ca[14C]O2[18O]   1.166e-20   1.168e-20   -19.933   -19.933     0.001     (0)  
+   H[14C][18O]O[18O]-   6.697e-21   6.127e-21   -20.174   -20.213    -0.039     (0)  
    H[14C]O[18O]2-   6.697e-21   6.127e-21   -20.174   -20.213    -0.039     (0)  
    H[14C][18O]2O-   6.697e-21   6.127e-21   -20.174   -20.213    -0.039     (0)  
-   H[14C][18O]O[18O]-   6.697e-21   6.127e-21   -20.174   -20.213    -0.039     (0)  
    [14C]O2[18O]-2   5.980e-21   4.189e-21   -20.223   -20.378    -0.155     (0)  
 [18O](-2)     1.109e-01
    H2[18O]         1.108e-01   1.991e-03    -0.955    -2.701    -1.746     (0)  
    HCO2[18O]-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    HC[18O]O2-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
+   HCO[18O]O-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-[18O](0)      2.711e-16
-   O[18O]          2.706e-16   2.710e-16   -15.568   -15.567     0.001     (0)  
-   [18O]2          2.699e-19   2.703e-19   -18.569   -18.568     0.001     (0)  
+[18O](0)      2.154e-16
+   O[18O]          2.150e-16   2.154e-16   -15.668   -15.667     0.001     (0)  
+   [18O]2          2.145e-19   2.149e-19   -18.669   -18.668     0.001     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
   [13C][18O]2(g)   -8.86    -10.36   -1.50  [13C][18O]2
-  [13C]H4(g)     -123.53   -126.39   -2.86  [13C]H4
+  [13C]H4(g)     -123.33   -126.19   -2.86  [13C]H4
   [13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
   [13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
   [14C][18O]2(g)  -19.35    -20.86   -1.50  [14C][18O]2
-  [14C]H4(g)     -134.03   -136.89   -2.86  [14C]H4
+  [14C]H4(g)     -133.83   -136.69   -2.86  [14C]H4
   [14C]O2(g)      -13.99    -15.46   -1.47  [14C]O2
   [14C]O[18O](g)  -16.37    -18.16   -1.79  [14C]O[18O]
-  [18O]2(g)       -16.28    -18.57   -2.29  [18O]2
+  [18O]2(g)       -16.38    -18.67   -2.29  [18O]2
   C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
   Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
   Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
@@ -32330,14 +32320,14 @@ O(0)          1.361e-13
   CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
   CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
   Calcite          -0.01     -8.49   -8.48  CaCO3
-  CH4(g)         -121.58   -124.44   -2.86  CH4
+  CH4(g)         -121.38   -124.24   -2.86  CH4
   CO2(g)           -1.53     -3.00   -1.47  CO2
   CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-  H2(g)           -36.46    -39.61   -3.15  H2
+  H2(g)           -36.41    -39.56   -3.15  H2
   H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
   H2O(g)           -1.51     -0.00    1.51  H2O
-  O2(g)           -10.28    -13.17   -2.89  O2
-  O[18O](g)       -12.98    -15.87   -2.89  O[18O]
+  O2(g)           -10.38    -13.27   -2.89  O2
+  O[18O](g)       -13.08    -15.97   -2.89  O[18O]
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -32401,23 +32391,23 @@ Calcite                                     6.06e-03
 
      R(18O)              	 1.99519e-03	        -4.9939  permil    
      R(13C)              	 1.10966e-02	        -7.4789  permil    
-     R(14C)              	 3.41609e-13	         29.051  pmc       
+     R(14C)              	 3.41611e-13	         29.051  pmc       
      R(18O) H2O(l)       	 1.99518e-03	        -4.9954  permil    
      R(18O) OH-          	 1.92122e-03	        -41.883  permil    
      R(18O) H3O+         	 2.04132e-03	         18.012  permil    
      R(18O) O2(aq)       	 1.99518e-03	        -4.9954  permil    
      R(13C) CO2(aq)      	 1.10172e-02	        -14.582  permil    
-     R(14C) CO2(aq)      	 3.36734e-13	         28.637  pmc       
+     R(14C) CO2(aq)      	 3.36736e-13	         28.637  pmc       
      R(18O) CO2(aq)      	 2.07915e-03	         36.878  permil    
      R(18O) HCO3-        	 1.99518e-03	        -4.9954  permil    
      R(13C) HCO3-        	 1.11130e-02	        -6.0089  permil    
-     R(14C) HCO3-        	 3.42618e-13	         29.137  pmc       
+     R(14C) HCO3-        	 3.42620e-13	         29.137  pmc       
      R(18O) CO3-2        	 1.99518e-03	        -4.9954  permil    
      R(13C) CO3-2        	 1.10971e-02	        -7.4354  permil    
-     R(14C) CO3-2        	 3.41636e-13	         29.053  pmc       
+     R(14C) CO3-2        	 3.41638e-13	         29.054  pmc       
      R(18O) Calcite      	 2.05262e-03	         23.651  permil    
      R(13C) Calcite      	 1.11350e-02	        -4.0402  permil    
-     R(14C) Calcite      	 3.43977e-13	         29.253  pmc       
+     R(14C) Calcite      	 3.43979e-13	         29.253  pmc       
 
 --------------------------------Isotope Alphas---------------------------------
 
@@ -32427,12 +32417,12 @@ Calcite                                     6.06e-03
 
 Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
 Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
-Alpha 18O O2(aq)/H2O(l)                           1   -2.2469e-09             0
+Alpha 18O O2(aq)/H2O(l)                           1   -2.2666e-09             0
 Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1   -1.7764e-12             0
+Alpha 18O HCO3-/H2O(l)                            1    -4.774e-12             0
 Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
 Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1   -1.7744e-09             0
+Alpha 18O CO3-2/H2O(l)                            1   -1.5854e-09             0
 Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
 Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
 Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
@@ -32452,14 +32442,14 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.989      Charge balance
-                                       pe  =  11.269      Adjusted to redox equilibrium
+                                       pe  =  11.206      Adjusted to redox equilibrium
                         Activity of water  =   0.998
                  Ionic strength (mol/kgw)  =   7.138e-03
                        Mass of water (kg)  =   9.971e-01
                  Total alkalinity (eq/kg)  =   4.902e-03
                        Total CO2 (mol/kg)  =   5.840e-03
                          Temperature (°C)  =  25.00
-                  Electrical balance (eq)  =   1.824e-13
+                  Electrical balance (eq)  =   3.128e-13
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
                                Iterations  =   3
                                   Total H  = 1.110126e+02
@@ -32474,24 +32464,24 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
    OH-             1.063e-07   9.713e-08    -6.973    -7.013    -0.039     (0)  
    H2O             5.556e+01   9.980e-01     1.745    -0.001     0.000     18.07
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -124.661  -124.661     0.001     (0)  
+   CH4             0.000e+00   0.000e+00  -124.156  -124.156     0.001     (0)  
 C(4)          5.840e-03
    HCO3-           4.704e-03   4.303e-03    -2.328    -2.366    -0.039     (0)  
    CO2             9.959e-04   9.975e-04    -3.002    -3.001     0.001     (0)  
    CaHCO3+         9.933e-05   9.112e-05    -4.003    -4.040    -0.037     (0)  
-   HCO2[18O]-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    HC[18O]O2-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
+   HCO[18O]O-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
+   HCO2[18O]-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    CaCO3           5.461e-06   5.470e-06    -5.263    -5.262     0.001     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CO3-2           2.801e-06   1.962e-06    -5.553    -5.707    -0.155     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaCO2[18O]      3.269e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
+   HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HCO[18O]2-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HC[18O]2O-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
-   HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    CO2[18O]-2      1.677e-08   1.175e-08    -7.776    -7.930    -0.155     (0)  
 Ca            2.451e-03
    Ca+2            2.345e-03   1.659e-03    -2.630    -2.780    -0.150     (0)  
@@ -32499,50 +32489,50 @@ Ca            2.451e-03
    CaCO3           5.461e-06   5.470e-06    -5.263    -5.262     0.001     (0)  
    CaH[13C]O3+     1.104e-06   1.013e-06    -5.957    -5.995    -0.037     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    Ca[13C]O3       6.060e-08   6.070e-08    -7.218    -7.217     0.001     (0)  
    CaCO2[18O]      3.269e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-H(0)          4.339e-40
-   H2              2.170e-40   2.173e-40   -39.664   -39.663     0.001     (0)  
-O(0)          1.762e-13
-   O2              8.777e-14   8.792e-14   -13.057   -13.056     0.001     (0)  
-   O[18O]          3.502e-16   3.508e-16   -15.456   -15.455     0.001     (0)  
+H(0)          5.803e-40
+   H2              2.901e-40   2.906e-40   -39.537   -39.537     0.001     (0)  
+O(0)          9.854e-14
+   O2              4.907e-14   4.916e-14   -13.309   -13.308     0.001     (0)  
+   O[18O]          1.958e-16   1.961e-16   -15.708   -15.707     0.001     (0)  
 [13C](-4)     0.000e+00
-   [13C]H4         0.000e+00   0.000e+00  -126.619  -126.619     0.001     (0)  
+   [13C]H4         0.000e+00   0.000e+00  -126.114  -126.114     0.001     (0)  
 [13C](4)      6.481e-05
    H[13C]O3-       5.227e-05   4.782e-05    -4.282    -4.320    -0.039     (0)  
    [13C]O2         1.097e-05   1.099e-05    -4.960    -4.959     0.001     (0)  
    CaH[13C]O3+     1.104e-06   1.013e-06    -5.957    -5.995    -0.037     (0)  
-   H[13C]O2[18O]-   1.043e-07   9.541e-08    -6.982    -7.020    -0.039     (0)  
-   H[13C]O[18O]O-   1.043e-07   9.541e-08    -6.982    -7.020    -0.039     (0)  
    H[13C][18O]O2-   1.043e-07   9.541e-08    -6.982    -7.020    -0.039     (0)  
+   H[13C]O[18O]O-   1.043e-07   9.541e-08    -6.982    -7.020    -0.039     (0)  
+   H[13C]O2[18O]-   1.043e-07   9.541e-08    -6.982    -7.020    -0.039     (0)  
    Ca[13C]O3       6.060e-08   6.070e-08    -7.218    -7.217     0.001     (0)  
    [13C]O[18O]     4.562e-08   4.570e-08    -7.341    -7.340     0.001     (0)  
    [13C]O3-2       3.109e-08   2.178e-08    -7.507    -7.662    -0.155     (0)  
+   CaH[13C][18O]O2+   2.202e-09   2.020e-09    -8.657    -8.695    -0.037     (0)  
    CaH[13C]O2[18O]+   2.202e-09   2.020e-09    -8.657    -8.695    -0.037     (0)  
    CaH[13C]O[18O]O+   2.202e-09   2.020e-09    -8.657    -8.695    -0.037     (0)  
-   CaH[13C][18O]O2+   2.202e-09   2.020e-09    -8.657    -8.695    -0.037     (0)  
    Ca[13C]O2[18O]   3.627e-10   3.633e-10    -9.440    -9.440     0.001     (0)  
-   H[13C]O[18O]2-   2.081e-10   1.904e-10    -9.682    -9.720    -0.039     (0)  
-   H[13C][18O]2O-   2.081e-10   1.904e-10    -9.682    -9.720    -0.039     (0)  
    H[13C][18O]O[18O]-   2.081e-10   1.904e-10    -9.682    -9.720    -0.039     (0)  
+   H[13C][18O]2O-   2.081e-10   1.904e-10    -9.682    -9.720    -0.039     (0)  
+   H[13C]O[18O]2-   2.081e-10   1.904e-10    -9.682    -9.720    -0.039     (0)  
    [13C]O2[18O]-2   1.861e-10   1.304e-10    -9.730    -9.885    -0.155     (0)  
 [14C](-4)     0.000e+00
-   [14C]H4         0.000e+00   0.000e+00  -137.134  -137.133     0.001     (0)  
+   [14C]H4         0.000e+00   0.000e+00  -136.629  -136.628     0.001     (0)  
 [14C](4)      1.995e-15
    H[14C]O3-       1.612e-15   1.474e-15   -14.793   -14.831    -0.039     (0)  
    [14C]O2         3.353e-16   3.359e-16   -15.475   -15.474     0.001     (0)  
    CaH[14C]O3+     3.403e-17   3.122e-17   -16.468   -16.506    -0.037     (0)  
-   H[14C]O2[18O]-   3.215e-18   2.942e-18   -17.493   -17.531    -0.039     (0)  
-   H[14C]O[18O]O-   3.215e-18   2.942e-18   -17.493   -17.531    -0.039     (0)  
    H[14C][18O]O2-   3.215e-18   2.942e-18   -17.493   -17.531    -0.039     (0)  
+   H[14C]O[18O]O-   3.215e-18   2.942e-18   -17.493   -17.531    -0.039     (0)  
+   H[14C]O2[18O]-   3.215e-18   2.942e-18   -17.493   -17.531    -0.039     (0)  
    Ca[14C]O3       1.866e-18   1.869e-18   -17.729   -17.728     0.001     (0)  
    [14C]O[18O]     1.394e-18   1.397e-18   -17.856   -17.855     0.001     (0)  
    [14C]O3-2       9.570e-19   6.704e-19   -18.019   -18.174    -0.155     (0)  
    CaH[14C]O2[18O]+   6.790e-20   6.229e-20   -19.168   -19.206    -0.037     (0)  
-   CaH[14C]O[18O]O+   6.790e-20   6.229e-20   -19.168   -19.206    -0.037     (0)  
    CaH[14C][18O]O2+   6.790e-20   6.229e-20   -19.168   -19.206    -0.037     (0)  
+   CaH[14C]O[18O]O+   6.790e-20   6.229e-20   -19.168   -19.206    -0.037     (0)  
    Ca[14C]O2[18O]   1.117e-20   1.119e-20   -19.952   -19.951     0.001     (0)  
    H[14C]O[18O]2-   6.415e-21   5.869e-21   -20.193   -20.231    -0.039     (0)  
    H[14C][18O]2O-   6.415e-21   5.869e-21   -20.193   -20.231    -0.039     (0)  
@@ -32551,29 +32541,29 @@ O(0)          1.762e-13
 [18O](-2)     1.109e-01
    H2[18O]         1.108e-01   1.991e-03    -0.955    -2.701    -1.746     (0)  
    HCO2[18O]-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    HC[18O]O2-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
+   HCO[18O]O-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-[18O](0)      3.509e-16
-   O[18O]          3.502e-16   3.508e-16   -15.456   -15.455     0.001     (0)  
-   [18O]2          3.494e-19   3.500e-19   -18.457   -18.456     0.001     (0)  
+   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+[18O](0)      1.962e-16
+   O[18O]          1.958e-16   1.961e-16   -15.708   -15.707     0.001     (0)  
+   [18O]2          1.954e-19   1.957e-19   -18.709   -18.708     0.001     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
   [13C][18O]2(g)   -8.86    -10.36   -1.50  [13C][18O]2
-  [13C]H4(g)     -123.76   -126.62   -2.86  [13C]H4
+  [13C]H4(g)     -123.25   -126.11   -2.86  [13C]H4
   [13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
   [13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
   [14C][18O]2(g)  -19.37    -20.87   -1.50  [14C][18O]2
-  [14C]H4(g)     -134.27   -137.13   -2.86  [14C]H4
+  [14C]H4(g)     -133.77   -136.63   -2.86  [14C]H4
   [14C]O2(g)      -14.01    -15.47   -1.47  [14C]O2
   [14C]O[18O](g)  -16.39    -18.17   -1.79  [14C]O[18O]
-  [18O]2(g)       -16.17    -18.46   -2.29  [18O]2
+  [18O]2(g)       -16.42    -18.71   -2.29  [18O]2
   C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
   Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
   Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
@@ -32587,14 +32577,14 @@ O(0)          1.762e-13
   CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
   CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
   Calcite          -0.01     -8.49   -8.48  CaCO3
-  CH4(g)         -121.80   -124.66   -2.86  CH4
+  CH4(g)         -121.30   -124.16   -2.86  CH4
   CO2(g)           -1.53     -3.00   -1.47  CO2
   CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-  H2(g)           -36.51    -39.66   -3.15  H2
+  H2(g)           -36.39    -39.54   -3.15  H2
   H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
   H2O(g)           -1.51     -0.00    1.51  H2O
-  O2(g)           -10.16    -13.06   -2.89  O2
-  O[18O](g)       -12.86    -15.76   -2.89  O[18O]
+  O2(g)           -10.42    -13.31   -2.89  O2
+  O[18O](g)       -13.12    -16.01   -2.89  O[18O]
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -32658,23 +32648,23 @@ Calcite                                     6.56e-03
 
      R(18O)              	 1.99519e-03	        -4.9937  permil    
      R(13C)              	 1.10993e-02	        -7.2338  permil    
-     R(14C)              	 3.27839e-13	          27.88  pmc       
+     R(14C)              	 3.27841e-13	          27.88  pmc       
      R(18O) H2O(l)       	 1.99518e-03	        -4.9952  permil    
      R(18O) OH-          	 1.92122e-03	        -41.882  permil    
      R(18O) H3O+         	 2.04132e-03	         18.013  permil    
      R(18O) O2(aq)       	 1.99518e-03	        -4.9952  permil    
      R(13C) CO2(aq)      	 1.10199e-02	        -14.339  permil    
-     R(14C) CO2(aq)      	 3.23160e-13	         27.482  pmc       
+     R(14C) CO2(aq)      	 3.23162e-13	         27.482  pmc       
      R(18O) CO2(aq)      	 2.07915e-03	         36.879  permil    
      R(18O) HCO3-        	 1.99518e-03	        -4.9952  permil    
      R(13C) HCO3-        	 1.11158e-02	        -5.7634  permil    
-     R(14C) HCO3-        	 3.28808e-13	         27.963  pmc       
+     R(14C) HCO3-        	 3.28810e-13	         27.963  pmc       
      R(18O) CO3-2        	 1.99518e-03	        -4.9952  permil    
      R(13C) CO3-2        	 1.10998e-02	        -7.1903  permil    
-     R(14C) CO3-2        	 3.27865e-13	         27.882  pmc       
+     R(14C) CO3-2        	 3.27867e-13	         27.882  pmc       
      R(18O) Calcite      	 2.05262e-03	         23.651  permil    
      R(13C) Calcite      	 1.11378e-02	        -3.7942  permil    
-     R(14C) Calcite      	 3.30111e-13	         28.073  pmc       
+     R(14C) Calcite      	 3.30114e-13	         28.074  pmc       
 
 --------------------------------Isotope Alphas---------------------------------
 
@@ -32684,12 +32674,12 @@ Calcite                                     6.56e-03
 
 Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
 Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
-Alpha 18O O2(aq)/H2O(l)                           1   -2.2711e-09             0
+Alpha 18O O2(aq)/H2O(l)                           1   -2.2251e-09             0
 Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1   -4.4409e-13             0
+Alpha 18O HCO3-/H2O(l)                            1   -7.6605e-12             0
 Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
 Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1   -1.8168e-09             0
+Alpha 18O CO3-2/H2O(l)                            1   -1.6954e-09             0
 Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
 Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
 Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
@@ -32709,14 +32699,14 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.989      Charge balance
-                                       pe  =  11.264      Adjusted to redox equilibrium
+                                       pe  =  11.226      Adjusted to redox equilibrium
                         Activity of water  =   0.998
                  Ionic strength (mol/kgw)  =   7.138e-03
                        Mass of water (kg)  =   9.971e-01
                  Total alkalinity (eq/kg)  =   4.902e-03
                        Total CO2 (mol/kg)  =   5.840e-03
                          Temperature (°C)  =  25.00
-                  Electrical balance (eq)  =   1.824e-13
+                  Electrical balance (eq)  =   3.128e-13
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
                                Iterations  =   3
                                   Total H  = 1.110126e+02
@@ -32731,13 +32721,13 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
    OH-             1.063e-07   9.713e-08    -6.973    -7.013    -0.039     (0)  
    H2O             5.556e+01   9.980e-01     1.745    -0.001     0.000     18.07
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -124.621  -124.621     0.001     (0)  
+   CH4             0.000e+00   0.000e+00  -124.321  -124.321     0.001     (0)  
 C(4)          5.840e-03
    HCO3-           4.704e-03   4.303e-03    -2.328    -2.366    -0.039     (0)  
    CO2             9.958e-04   9.975e-04    -3.002    -3.001     0.001     (0)  
    CaHCO3+         9.933e-05   9.112e-05    -4.003    -4.040    -0.037     (0)  
-   HCO2[18O]-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    HCO[18O]O-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
+   HCO2[18O]-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    HC[18O]O2-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    CaCO3           5.461e-06   5.470e-06    -5.263    -5.262     0.001     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
@@ -32746,9 +32736,9 @@ C(4)          5.840e-03
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaCO2[18O]      3.269e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
+   HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HCO[18O]2-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HC[18O]2O-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
-   HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    CO2[18O]-2      1.677e-08   1.175e-08    -7.776    -7.930    -0.155     (0)  
 Ca            2.451e-03
    Ca+2            2.345e-03   1.659e-03    -2.630    -2.780    -0.150     (0)  
@@ -32756,23 +32746,23 @@ Ca            2.451e-03
    CaCO3           5.461e-06   5.470e-06    -5.263    -5.262     0.001     (0)  
    CaH[13C]O3+     1.104e-06   1.013e-06    -5.957    -5.994    -0.037     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    Ca[13C]O3       6.061e-08   6.071e-08    -7.217    -7.217     0.001     (0)  
    CaCO2[18O]      3.269e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-H(0)          4.440e-40
-   H2              2.220e-40   2.224e-40   -39.654   -39.653     0.001     (0)  
-O(0)          1.683e-13
-   O2              8.381e-14   8.395e-14   -13.077   -13.076     0.001     (0)  
-   O[18O]          3.344e-16   3.350e-16   -15.476   -15.475     0.001     (0)  
+H(0)          5.277e-40
+   H2              2.638e-40   2.643e-40   -39.579   -39.578     0.001     (0)  
+O(0)          1.192e-13
+   O2              5.935e-14   5.944e-14   -13.227   -13.226     0.001     (0)  
+   O[18O]          2.368e-16   2.372e-16   -15.626   -15.625     0.001     (0)  
 [13C](-4)     0.000e+00
-   [13C]H4         0.000e+00   0.000e+00  -126.579  -126.578     0.001     (0)  
+   [13C]H4         0.000e+00   0.000e+00  -126.279  -126.279     0.001     (0)  
 [13C](4)      6.482e-05
    H[13C]O3-       5.229e-05   4.783e-05    -4.282    -4.320    -0.039     (0)  
    [13C]O2         1.097e-05   1.099e-05    -4.960    -4.959     0.001     (0)  
    CaH[13C]O3+     1.104e-06   1.013e-06    -5.957    -5.994    -0.037     (0)  
-   H[13C]O2[18O]-   1.043e-07   9.544e-08    -6.982    -7.020    -0.039     (0)  
    H[13C]O[18O]O-   1.043e-07   9.544e-08    -6.982    -7.020    -0.039     (0)  
+   H[13C]O2[18O]-   1.043e-07   9.544e-08    -6.982    -7.020    -0.039     (0)  
    H[13C][18O]O2-   1.043e-07   9.544e-08    -6.982    -7.020    -0.039     (0)  
    Ca[13C]O3       6.061e-08   6.071e-08    -7.217    -7.217     0.001     (0)  
    [13C]O[18O]     4.563e-08   4.571e-08    -7.341    -7.340     0.001     (0)  
@@ -32781,56 +32771,56 @@ O(0)          1.683e-13
    CaH[13C]O[18O]O+   2.203e-09   2.021e-09    -8.657    -8.694    -0.037     (0)  
    CaH[13C][18O]O2+   2.203e-09   2.021e-09    -8.657    -8.694    -0.037     (0)  
    Ca[13C]O2[18O]   3.628e-10   3.634e-10    -9.440    -9.440     0.001     (0)  
-   H[13C]O[18O]2-   2.081e-10   1.904e-10    -9.682    -9.720    -0.039     (0)  
-   H[13C][18O]2O-   2.081e-10   1.904e-10    -9.682    -9.720    -0.039     (0)  
    H[13C][18O]O[18O]-   2.081e-10   1.904e-10    -9.682    -9.720    -0.039     (0)  
+   H[13C][18O]2O-   2.081e-10   1.904e-10    -9.682    -9.720    -0.039     (0)  
+   H[13C]O[18O]2-   2.081e-10   1.904e-10    -9.682    -9.720    -0.039     (0)  
    [13C]O2[18O]-2   1.861e-10   1.304e-10    -9.730    -9.885    -0.155     (0)  
 [14C](-4)     0.000e+00
-   [14C]H4         0.000e+00   0.000e+00  -137.112  -137.111     0.001     (0)  
+   [14C]H4         0.000e+00   0.000e+00  -136.812  -136.811     0.001     (0)  
 [14C](4)      1.915e-15
    H[14C]O3-       1.547e-15   1.415e-15   -14.811   -14.849    -0.039     (0)  
-   [14C]O2         3.218e-16   3.223e-16   -15.492   -15.492     0.001     (0)  
+   [14C]O2         3.218e-16   3.224e-16   -15.492   -15.492     0.001     (0)  
    CaH[14C]O3+     3.266e-17   2.996e-17   -16.486   -16.523    -0.037     (0)  
-   H[14C]O2[18O]-   3.086e-18   2.823e-18   -17.511   -17.549    -0.039     (0)  
-   H[14C]O[18O]O-   3.086e-18   2.823e-18   -17.511   -17.549    -0.039     (0)  
    H[14C][18O]O2-   3.086e-18   2.823e-18   -17.511   -17.549    -0.039     (0)  
+   H[14C]O[18O]O-   3.086e-18   2.823e-18   -17.511   -17.549    -0.039     (0)  
+   H[14C]O2[18O]-   3.086e-18   2.823e-18   -17.511   -17.549    -0.039     (0)  
    Ca[14C]O3       1.790e-18   1.793e-18   -17.747   -17.746     0.001     (0)  
    [14C]O[18O]     1.338e-18   1.340e-18   -17.873   -17.873     0.001     (0)  
    [14C]O3-2       9.185e-19   6.434e-19   -18.037   -18.192    -0.155     (0)  
-   CaH[14C]O2[18O]+   6.516e-20   5.977e-20   -19.186   -19.223    -0.037     (0)  
-   CaH[14C]O[18O]O+   6.516e-20   5.977e-20   -19.186   -19.223    -0.037     (0)  
-   CaH[14C][18O]O2+   6.516e-20   5.977e-20   -19.186   -19.223    -0.037     (0)  
+   CaH[14C]O2[18O]+   6.516e-20   5.978e-20   -19.186   -19.223    -0.037     (0)  
+   CaH[14C][18O]O2+   6.516e-20   5.978e-20   -19.186   -19.223    -0.037     (0)  
+   CaH[14C]O[18O]O+   6.516e-20   5.978e-20   -19.186   -19.223    -0.037     (0)  
    Ca[14C]O2[18O]   1.072e-20   1.073e-20   -19.970   -19.969     0.001     (0)  
-   H[14C]O[18O]2-   6.157e-21   5.633e-21   -20.211   -20.249    -0.039     (0)  
    H[14C][18O]2O-   6.157e-21   5.633e-21   -20.211   -20.249    -0.039     (0)  
    H[14C][18O]O[18O]-   6.157e-21   5.633e-21   -20.211   -20.249    -0.039     (0)  
+   H[14C]O[18O]2-   6.157e-21   5.633e-21   -20.211   -20.249    -0.039     (0)  
    [14C]O2[18O]-2   5.497e-21   3.851e-21   -20.260   -20.414    -0.155     (0)  
 [18O](-2)     1.109e-01
    H2[18O]         1.108e-01   1.991e-03    -0.955    -2.701    -1.746     (0)  
    HCO2[18O]-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    HC[18O]O2-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
+   HCO[18O]O-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-[18O](0)      3.351e-16
-   O[18O]          3.344e-16   3.350e-16   -15.476   -15.475     0.001     (0)  
-   [18O]2          3.336e-19   3.342e-19   -18.477   -18.476     0.001     (0)  
+[18O](0)      2.373e-16
+   O[18O]          2.368e-16   2.372e-16   -15.626   -15.625     0.001     (0)  
+   [18O]2          2.362e-19   2.366e-19   -18.627   -18.626     0.001     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
   [13C][18O]2(g)   -8.86    -10.36   -1.50  [13C][18O]2
-  [13C]H4(g)     -123.72   -126.58   -2.86  [13C]H4
+  [13C]H4(g)     -123.42   -126.28   -2.86  [13C]H4
   [13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
   [13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
   [14C][18O]2(g)  -19.39    -20.89   -1.50  [14C][18O]2
-  [14C]H4(g)     -134.25   -137.11   -2.86  [14C]H4
+  [14C]H4(g)     -133.95   -136.81   -2.86  [14C]H4
   [14C]O2(g)      -14.02    -15.49   -1.47  [14C]O2
   [14C]O[18O](g)  -16.40    -18.19   -1.79  [14C]O[18O]
-  [18O]2(g)       -16.19    -18.48   -2.29  [18O]2
+  [18O]2(g)       -16.34    -18.63   -2.29  [18O]2
   C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
   Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
   Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
@@ -32844,14 +32834,14 @@ O(0)          1.683e-13
   CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
   CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
   Calcite          -0.01     -8.49   -8.48  CaCO3
-  CH4(g)         -121.76   -124.62   -2.86  CH4
+  CH4(g)         -121.46   -124.32   -2.86  CH4
   CO2(g)           -1.53     -3.00   -1.47  CO2
   CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-  H2(g)           -36.50    -39.65   -3.15  H2
+  H2(g)           -36.43    -39.58   -3.15  H2
   H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
   H2O(g)           -1.51     -0.00    1.51  H2O
-  O2(g)           -10.18    -13.08   -2.89  O2
-  O[18O](g)       -12.88    -15.78   -2.89  O[18O]
+  O2(g)           -10.33    -13.23   -2.89  O2
+  O[18O](g)       -13.03    -15.93   -2.89  O[18O]
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -32915,23 +32905,23 @@ Calcite                                     7.06e-03
 
      R(18O)              	 1.99519e-03	        -4.9936  permil    
      R(13C)              	 1.11019e-02	        -7.0076  permil    
-     R(14C)              	 3.15136e-13	           26.8  pmc       
+     R(14C)              	 3.15138e-13	           26.8  pmc       
      R(18O) H2O(l)       	 1.99518e-03	        -4.9951  permil    
      R(18O) OH-          	 1.92122e-03	        -41.882  permil    
      R(18O) H3O+         	 2.04132e-03	         18.013  permil    
      R(18O) O2(aq)       	 1.99518e-03	        -4.9951  permil    
      R(13C) CO2(aq)      	 1.10224e-02	        -14.114  permil    
-     R(14C) CO2(aq)      	 3.10639e-13	         26.417  pmc       
+     R(14C) CO2(aq)      	 3.10641e-13	         26.418  pmc       
      R(18O) CO2(aq)      	 2.07915e-03	         36.879  permil    
      R(18O) HCO3-        	 1.99518e-03	        -4.9951  permil    
      R(13C) HCO3-        	 1.11183e-02	         -5.537  permil    
-     R(14C) HCO3-        	 3.16067e-13	         26.879  pmc       
+     R(14C) HCO3-        	 3.16069e-13	         26.879  pmc       
      R(18O) CO3-2        	 1.99518e-03	        -4.9951  permil    
      R(13C) CO3-2        	 1.11023e-02	        -6.9641  permil    
-     R(14C) CO3-2        	 3.15161e-13	         26.802  pmc       
+     R(14C) CO3-2        	 3.15163e-13	         26.802  pmc       
      R(18O) Calcite      	 2.05263e-03	         23.651  permil    
      R(13C) Calcite      	 1.11403e-02	        -3.5673  permil    
-     R(14C) Calcite      	 3.17321e-13	         26.986  pmc       
+     R(14C) Calcite      	 3.17323e-13	         26.986  pmc       
 
 --------------------------------Isotope Alphas---------------------------------
 
@@ -32941,12 +32931,12 @@ Calcite                                     7.06e-03
 
 Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
 Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
-Alpha 18O O2(aq)/H2O(l)                           1   -2.2536e-09             0
+Alpha 18O O2(aq)/H2O(l)                           1   -2.2721e-09             0
 Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1   -3.6637e-12             0
+Alpha 18O HCO3-/H2O(l)                            1   -1.7764e-12             0
 Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
 Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1   -1.7503e-09             0
+Alpha 18O CO3-2/H2O(l)                            1   -1.6972e-09             0
 Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
 Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
 Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
@@ -32966,14 +32956,14 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.989      Charge balance
-                                       pe  =  11.294      Adjusted to redox equilibrium
+                                       pe  =  11.242      Adjusted to redox equilibrium
                         Activity of water  =   0.998
                  Ionic strength (mol/kgw)  =   7.138e-03
                        Mass of water (kg)  =   9.971e-01
                  Total alkalinity (eq/kg)  =   4.902e-03
                        Total CO2 (mol/kg)  =   5.840e-03
                          Temperature (°C)  =  25.00
-                  Electrical balance (eq)  =   1.824e-13
+                  Electrical balance (eq)  =   3.128e-13
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
                                Iterations  =   3
                                   Total H  = 1.110126e+02
@@ -32988,24 +32978,24 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
    OH-             1.063e-07   9.713e-08    -6.973    -7.013    -0.039     (0)  
    H2O             5.556e+01   9.980e-01     1.745    -0.001     0.000     18.07
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -124.863  -124.862     0.001     (0)  
+   CH4             0.000e+00   0.000e+00  -124.445  -124.445     0.001     (0)  
 C(4)          5.840e-03
    HCO3-           4.704e-03   4.303e-03    -2.328    -2.366    -0.039     (0)  
    CO2             9.958e-04   9.975e-04    -3.002    -3.001     0.001     (0)  
    CaHCO3+         9.933e-05   9.112e-05    -4.003    -4.040    -0.037     (0)  
    HCO2[18O]-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    HC[18O]O2-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
+   HCO[18O]O-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    CaCO3           5.461e-06   5.470e-06    -5.263    -5.262     0.001     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CO3-2           2.801e-06   1.962e-06    -5.553    -5.707    -0.155     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaCO2[18O]      3.269e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
+   HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HCO[18O]2-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HC[18O]2O-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
-   HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    CO2[18O]-2      1.677e-08   1.175e-08    -7.776    -7.930    -0.155     (0)  
 Ca            2.451e-03
    Ca+2            2.345e-03   1.659e-03    -2.630    -2.780    -0.150     (0)  
@@ -33013,81 +33003,81 @@ Ca            2.451e-03
    CaCO3           5.461e-06   5.470e-06    -5.263    -5.262     0.001     (0)  
    CaH[13C]O3+     1.104e-06   1.013e-06    -5.957    -5.994    -0.037     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    Ca[13C]O3       6.063e-08   6.073e-08    -7.217    -7.217     0.001     (0)  
    CaCO2[18O]      3.269e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-H(0)          3.864e-40
-   H2              1.932e-40   1.935e-40   -39.714   -39.713     0.001     (0)  
-O(0)          2.223e-13
-   O2              1.107e-13   1.109e-13   -12.956   -12.955     0.001     (0)  
-   O[18O]          4.417e-16   4.424e-16   -15.355   -15.354     0.001     (0)  
+H(0)          4.914e-40
+   H2              2.457e-40   2.461e-40   -39.610   -39.609     0.001     (0)  
+O(0)          1.374e-13
+   O2              6.844e-14   6.856e-14   -13.165   -13.164     0.001     (0)  
+   O[18O]          2.731e-16   2.736e-16   -15.564   -15.563     0.001     (0)  
 [13C](-4)     0.000e+00
-   [13C]H4         0.000e+00   0.000e+00  -126.821  -126.820     0.001     (0)  
+   [13C]H4         0.000e+00   0.000e+00  -126.403  -126.402     0.001     (0)  
 [13C](4)      6.484e-05
    H[13C]O3-       5.230e-05   4.785e-05    -4.282    -4.320    -0.039     (0)  
    [13C]O2         1.098e-05   1.099e-05    -4.960    -4.959     0.001     (0)  
    CaH[13C]O3+     1.104e-06   1.013e-06    -5.957    -5.994    -0.037     (0)  
    H[13C]O2[18O]-   1.043e-07   9.546e-08    -6.982    -7.020    -0.039     (0)  
-   H[13C]O[18O]O-   1.043e-07   9.546e-08    -6.982    -7.020    -0.039     (0)  
    H[13C][18O]O2-   1.043e-07   9.546e-08    -6.982    -7.020    -0.039     (0)  
+   H[13C]O[18O]O-   1.043e-07   9.546e-08    -6.982    -7.020    -0.039     (0)  
    Ca[13C]O3       6.063e-08   6.073e-08    -7.217    -7.217     0.001     (0)  
    [13C]O[18O]     4.564e-08   4.572e-08    -7.341    -7.340     0.001     (0)  
    [13C]O3-2       3.110e-08   2.179e-08    -7.507    -7.662    -0.155     (0)  
-   CaH[13C]O2[18O]+   2.203e-09   2.021e-09    -8.657    -8.694    -0.037     (0)  
    CaH[13C]O[18O]O+   2.203e-09   2.021e-09    -8.657    -8.694    -0.037     (0)  
    CaH[13C][18O]O2+   2.203e-09   2.021e-09    -8.657    -8.694    -0.037     (0)  
+   CaH[13C]O2[18O]+   2.203e-09   2.021e-09    -8.657    -8.694    -0.037     (0)  
    Ca[13C]O2[18O]   3.629e-10   3.635e-10    -9.440    -9.440     0.001     (0)  
-   H[13C]O[18O]2-   2.082e-10   1.905e-10    -9.682    -9.720    -0.039     (0)  
-   H[13C][18O]2O-   2.082e-10   1.905e-10    -9.682    -9.720    -0.039     (0)  
    H[13C][18O]O[18O]-   2.082e-10   1.905e-10    -9.682    -9.720    -0.039     (0)  
+   H[13C][18O]2O-   2.082e-10   1.905e-10    -9.682    -9.720    -0.039     (0)  
+   H[13C]O[18O]2-   2.082e-10   1.905e-10    -9.682    -9.720    -0.039     (0)  
    [13C]O2[18O]-2   1.862e-10   1.304e-10    -9.730    -9.885    -0.155     (0)  
 [14C](-4)     0.000e+00
-   [14C]H4         0.000e+00   0.000e+00  -137.371  -137.370     0.001     (0)  
+   [14C]H4         0.000e+00   0.000e+00  -136.953  -136.952     0.001     (0)  
 [14C](4)      1.840e-15
    H[14C]O3-       1.487e-15   1.360e-15   -14.828   -14.866    -0.039     (0)  
-   [14C]O2         3.093e-16   3.099e-16   -15.510   -15.509     0.001     (0)  
+   [14C]O2         3.094e-16   3.099e-16   -15.510   -15.509     0.001     (0)  
    CaH[14C]O3+     3.139e-17   2.880e-17   -16.503   -16.541    -0.037     (0)  
-   H[14C]O2[18O]-   2.966e-18   2.714e-18   -17.528   -17.566    -0.039     (0)  
-   H[14C]O[18O]O-   2.966e-18   2.714e-18   -17.528   -17.566    -0.039     (0)  
    H[14C][18O]O2-   2.966e-18   2.714e-18   -17.528   -17.566    -0.039     (0)  
+   H[14C]O[18O]O-   2.966e-18   2.714e-18   -17.528   -17.566    -0.039     (0)  
+   H[14C]O2[18O]-   2.966e-18   2.714e-18   -17.528   -17.566    -0.039     (0)  
    Ca[14C]O3       1.721e-18   1.724e-18   -17.764   -17.763     0.001     (0)  
    [14C]O[18O]     1.286e-18   1.288e-18   -17.891   -17.890     0.001     (0)  
    [14C]O3-2       8.829e-19   6.185e-19   -18.054   -18.209    -0.155     (0)  
    CaH[14C]O2[18O]+   6.264e-20   5.746e-20   -19.203   -19.241    -0.037     (0)  
-   CaH[14C]O[18O]O+   6.264e-20   5.746e-20   -19.203   -19.241    -0.037     (0)  
    CaH[14C][18O]O2+   6.264e-20   5.746e-20   -19.203   -19.241    -0.037     (0)  
+   CaH[14C]O[18O]O+   6.264e-20   5.746e-20   -19.203   -19.241    -0.037     (0)  
    Ca[14C]O2[18O]   1.030e-20   1.032e-20   -19.987   -19.986     0.001     (0)  
+   H[14C][18O]O[18O]-   5.918e-21   5.414e-21   -20.228   -20.266    -0.039     (0)  
    H[14C]O[18O]2-   5.918e-21   5.414e-21   -20.228   -20.266    -0.039     (0)  
    H[14C][18O]2O-   5.918e-21   5.414e-21   -20.228   -20.266    -0.039     (0)  
-   H[14C][18O]O[18O]-   5.918e-21   5.414e-21   -20.228   -20.266    -0.039     (0)  
    [14C]O2[18O]-2   5.284e-21   3.702e-21   -20.277   -20.432    -0.155     (0)  
 [18O](-2)     1.109e-01
    H2[18O]         1.108e-01   1.991e-03    -0.955    -2.701    -1.746     (0)  
    HCO2[18O]-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    HC[18O]O2-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
+   HCO[18O]O-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-[18O](0)      4.426e-16
-   O[18O]          4.417e-16   4.424e-16   -15.355   -15.354     0.001     (0)  
-   [18O]2          4.406e-19   4.413e-19   -18.356   -18.355     0.001     (0)  
+   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+[18O](0)      2.737e-16
+   O[18O]          2.731e-16   2.736e-16   -15.564   -15.563     0.001     (0)  
+   [18O]2          2.725e-19   2.729e-19   -18.565   -18.564     0.001     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
   [13C][18O]2(g)   -8.86    -10.36   -1.50  [13C][18O]2
-  [13C]H4(g)     -123.96   -126.82   -2.86  [13C]H4
+  [13C]H4(g)     -123.54   -126.40   -2.86  [13C]H4
   [13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
   [13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
   [14C][18O]2(g)  -19.41    -20.91   -1.50  [14C][18O]2
-  [14C]H4(g)     -134.51   -137.37   -2.86  [14C]H4
+  [14C]H4(g)     -134.09   -136.95   -2.86  [14C]H4
   [14C]O2(g)      -14.04    -15.51   -1.47  [14C]O2
   [14C]O[18O](g)  -16.42    -18.21   -1.79  [14C]O[18O]
-  [18O]2(g)       -16.06    -18.36   -2.29  [18O]2
+  [18O]2(g)       -16.27    -18.56   -2.29  [18O]2
   C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
   Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
   Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
@@ -33101,14 +33091,14 @@ O(0)          2.223e-13
   CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
   CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
   Calcite          -0.01     -8.49   -8.48  CaCO3
-  CH4(g)         -122.00   -124.86   -2.86  CH4
+  CH4(g)         -121.58   -124.44   -2.86  CH4
   CO2(g)           -1.53     -3.00   -1.47  CO2
   CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-  H2(g)           -36.56    -39.71   -3.15  H2
+  H2(g)           -36.46    -39.61   -3.15  H2
   H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
   H2O(g)           -1.51     -0.00    1.51  H2O
-  O2(g)           -10.06    -12.96   -2.89  O2
-  O[18O](g)       -12.76    -15.66   -2.89  O[18O]
+  O2(g)           -10.27    -13.16   -2.89  O2
+  O[18O](g)       -12.97    -15.86   -2.89  O[18O]
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -33172,23 +33162,23 @@ Calcite                                     7.56e-03
 
      R(18O)              	 1.99519e-03	        -4.9934  permil    
      R(13C)              	 1.11042e-02	        -6.7983  permil    
-     R(14C)              	 3.03381e-13	           25.8  pmc       
+     R(14C)              	 3.03383e-13	           25.8  pmc       
      R(18O) H2O(l)       	 1.99518e-03	         -4.995  permil    
      R(18O) OH-          	 1.92122e-03	        -41.882  permil    
      R(18O) H3O+         	 2.04132e-03	         18.013  permil    
      R(18O) O2(aq)       	 1.99518e-03	         -4.995  permil    
      R(13C) CO2(aq)      	 1.10247e-02	        -13.906  permil    
-     R(14C) CO2(aq)      	 2.99051e-13	         25.432  pmc       
+     R(14C) CO2(aq)      	 2.99053e-13	         25.432  pmc       
      R(18O) CO2(aq)      	 2.07915e-03	         36.879  permil    
      R(18O) HCO3-        	 1.99518e-03	         -4.995  permil    
      R(13C) HCO3-        	 1.11206e-02	        -5.3273  permil    
-     R(14C) HCO3-        	 3.04277e-13	         25.876  pmc       
+     R(14C) HCO3-        	 3.04279e-13	         25.877  pmc       
      R(18O) CO3-2        	 1.99518e-03	         -4.995  permil    
      R(13C) CO3-2        	 1.11047e-02	        -6.7548  permil    
-     R(14C) CO3-2        	 3.03405e-13	         25.802  pmc       
+     R(14C) CO3-2        	 3.03407e-13	         25.802  pmc       
      R(18O) Calcite      	 2.05263e-03	         23.651  permil    
      R(13C) Calcite      	 1.11427e-02	        -3.3572  permil    
-     R(14C) Calcite      	 3.05484e-13	         25.979  pmc       
+     R(14C) Calcite      	 3.05486e-13	         25.979  pmc       
 
 --------------------------------Isotope Alphas---------------------------------
 
@@ -33198,12 +33188,12 @@ Calcite                                     7.56e-03
 
 Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
 Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
-Alpha 18O O2(aq)/H2O(l)                           1   -2.2589e-09             0
+Alpha 18O O2(aq)/H2O(l)                           1   -2.2775e-09             0
 Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1   -4.5519e-12             0
+Alpha 18O HCO3-/H2O(l)                            1   -6.9944e-12             0
 Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
 Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1   -1.6561e-09             0
+Alpha 18O CO3-2/H2O(l)                            1   -1.7398e-09             0
 Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
 Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
 Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
@@ -33223,14 +33213,14 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.989      Charge balance
-                                       pe  =  11.302      Adjusted to redox equilibrium
+                                       pe  =  11.263      Adjusted to redox equilibrium
                         Activity of water  =   0.998
                  Ionic strength (mol/kgw)  =   7.138e-03
                        Mass of water (kg)  =   9.971e-01
                  Total alkalinity (eq/kg)  =   4.902e-03
                        Total CO2 (mol/kg)  =   5.840e-03
                          Temperature (°C)  =  25.00
-                  Electrical balance (eq)  =   1.823e-13
+                  Electrical balance (eq)  =   3.128e-13
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
                                Iterations  =   3
                                   Total H  = 1.110126e+02
@@ -33245,14 +33235,14 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
    OH-             1.063e-07   9.713e-08    -6.973    -7.013    -0.039     (0)  
    H2O             5.556e+01   9.980e-01     1.745    -0.001     0.000     18.07
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -124.924  -124.924     0.001     (0)  
+   CH4             0.000e+00   0.000e+00  -124.620  -124.619     0.001     (0)  
 C(4)          5.840e-03
    HCO3-           4.704e-03   4.303e-03    -2.328    -2.366    -0.039     (0)  
    CO2             9.958e-04   9.975e-04    -3.002    -3.001     0.001     (0)  
    CaHCO3+         9.933e-05   9.112e-05    -4.003    -4.040    -0.037     (0)  
-   HCO2[18O]-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    HC[18O]O2-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
+   HCO[18O]O-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
+   HCO2[18O]-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    CaCO3           5.461e-06   5.470e-06    -5.263    -5.262     0.001     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CO3-2           2.801e-06   1.962e-06    -5.553    -5.707    -0.155     (0)  
@@ -33260,9 +33250,9 @@ C(4)          5.840e-03
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaCO2[18O]      3.269e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
+   HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HCO[18O]2-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HC[18O]2O-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
-   HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    CO2[18O]-2      1.677e-08   1.175e-08    -7.776    -7.930    -0.155     (0)  
 Ca            2.451e-03
    Ca+2            2.345e-03   1.659e-03    -2.630    -2.780    -0.150     (0)  
@@ -33270,50 +33260,50 @@ Ca            2.451e-03
    CaCO3           5.461e-06   5.470e-06    -5.263    -5.262     0.001     (0)  
    CaH[13C]O3+     1.105e-06   1.013e-06    -5.957    -5.994    -0.037     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    Ca[13C]O3       6.064e-08   6.074e-08    -7.217    -7.217     0.001     (0)  
    CaCO2[18O]      3.269e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-H(0)          3.730e-40
-   H2              1.865e-40   1.868e-40   -39.729   -39.729     0.001     (0)  
-O(0)          2.386e-13
-   O2              1.188e-13   1.190e-13   -12.925   -12.924     0.001     (0)  
-   O[18O]          4.741e-16   4.749e-16   -15.324   -15.323     0.001     (0)  
+H(0)          4.445e-40
+   H2              2.222e-40   2.226e-40   -39.653   -39.652     0.001     (0)  
+O(0)          1.679e-13
+   O2              8.364e-14   8.378e-14   -13.078   -13.077     0.001     (0)  
+   O[18O]          3.338e-16   3.343e-16   -15.477   -15.476     0.001     (0)  
 [13C](-4)     0.000e+00
-   [13C]H4         0.000e+00   0.000e+00  -126.882  -126.881     0.001     (0)  
+   [13C]H4         0.000e+00   0.000e+00  -126.577  -126.576     0.001     (0)  
 [13C](4)      6.485e-05
    H[13C]O3-       5.231e-05   4.786e-05    -4.281    -4.320    -0.039     (0)  
    [13C]O2         1.098e-05   1.100e-05    -4.959    -4.959     0.001     (0)  
    CaH[13C]O3+     1.105e-06   1.013e-06    -5.957    -5.994    -0.037     (0)  
-   H[13C]O2[18O]-   1.044e-07   9.548e-08    -6.981    -7.020    -0.039     (0)  
-   H[13C]O[18O]O-   1.044e-07   9.548e-08    -6.981    -7.020    -0.039     (0)  
    H[13C][18O]O2-   1.044e-07   9.548e-08    -6.981    -7.020    -0.039     (0)  
+   H[13C]O[18O]O-   1.044e-07   9.548e-08    -6.981    -7.020    -0.039     (0)  
+   H[13C]O2[18O]-   1.044e-07   9.548e-08    -6.981    -7.020    -0.039     (0)  
    Ca[13C]O3       6.064e-08   6.074e-08    -7.217    -7.217     0.001     (0)  
    [13C]O[18O]     4.565e-08   4.573e-08    -7.341    -7.340     0.001     (0)  
    [13C]O3-2       3.111e-08   2.179e-08    -7.507    -7.662    -0.155     (0)  
+   CaH[13C][18O]O2+   2.204e-09   2.022e-09    -8.657    -8.694    -0.037     (0)  
    CaH[13C]O2[18O]+   2.204e-09   2.022e-09    -8.657    -8.694    -0.037     (0)  
    CaH[13C]O[18O]O+   2.204e-09   2.022e-09    -8.657    -8.694    -0.037     (0)  
-   CaH[13C][18O]O2+   2.204e-09   2.022e-09    -8.657    -8.694    -0.037     (0)  
    Ca[13C]O2[18O]   3.630e-10   3.636e-10    -9.440    -9.439     0.001     (0)  
-   H[13C]O[18O]2-   2.082e-10   1.905e-10    -9.681    -9.720    -0.039     (0)  
-   H[13C][18O]2O-   2.082e-10   1.905e-10    -9.681    -9.720    -0.039     (0)  
    H[13C][18O]O[18O]-   2.082e-10   1.905e-10    -9.681    -9.720    -0.039     (0)  
+   H[13C][18O]2O-   2.082e-10   1.905e-10    -9.681    -9.720    -0.039     (0)  
+   H[13C]O[18O]2-   2.082e-10   1.905e-10    -9.681    -9.720    -0.039     (0)  
    [13C]O2[18O]-2   1.862e-10   1.304e-10    -9.730    -9.885    -0.155     (0)  
 [14C](-4)     0.000e+00
-   [14C]H4         0.000e+00   0.000e+00  -137.449  -137.448     0.001     (0)  
+   [14C]H4         0.000e+00   0.000e+00  -137.144  -137.143     0.001     (0)  
 [14C](4)      1.772e-15
    H[14C]O3-       1.431e-15   1.309e-15   -14.844   -14.883    -0.039     (0)  
    [14C]O2         2.978e-16   2.983e-16   -15.526   -15.525     0.001     (0)  
    CaH[14C]O3+     3.022e-17   2.772e-17   -16.520   -16.557    -0.037     (0)  
-   H[14C]O2[18O]-   2.856e-18   2.612e-18   -17.544   -17.583    -0.039     (0)  
-   H[14C]O[18O]O-   2.856e-18   2.612e-18   -17.544   -17.583    -0.039     (0)  
    H[14C][18O]O2-   2.856e-18   2.612e-18   -17.544   -17.583    -0.039     (0)  
+   H[14C]O[18O]O-   2.856e-18   2.612e-18   -17.544   -17.583    -0.039     (0)  
+   H[14C]O2[18O]-   2.856e-18   2.612e-18   -17.544   -17.583    -0.039     (0)  
    Ca[14C]O3       1.657e-18   1.660e-18   -17.781   -17.780     0.001     (0)  
    [14C]O[18O]     1.238e-18   1.240e-18   -17.907   -17.906     0.001     (0)  
    [14C]O3-2       8.499e-19   5.954e-19   -18.071   -18.225    -0.155     (0)  
    CaH[14C]O2[18O]+   6.030e-20   5.532e-20   -19.220   -19.257    -0.037     (0)  
-   CaH[14C]O[18O]O+   6.030e-20   5.532e-20   -19.220   -19.257    -0.037     (0)  
    CaH[14C][18O]O2+   6.030e-20   5.532e-20   -19.220   -19.257    -0.037     (0)  
+   CaH[14C]O[18O]O+   6.030e-20   5.532e-20   -19.220   -19.257    -0.037     (0)  
    Ca[14C]O2[18O]   9.917e-21   9.933e-21   -20.004   -20.003     0.001     (0)  
    H[14C]O[18O]2-   5.697e-21   5.212e-21   -20.244   -20.283    -0.039     (0)  
    H[14C][18O]2O-   5.697e-21   5.212e-21   -20.244   -20.283    -0.039     (0)  
@@ -33322,29 +33312,29 @@ O(0)          2.386e-13
 [18O](-2)     1.109e-01
    H2[18O]         1.108e-01   1.991e-03    -0.955    -2.701    -1.746     (0)  
    HCO2[18O]-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    HC[18O]O2-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
+   HCO[18O]O-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-[18O](0)      4.750e-16
-   O[18O]          4.741e-16   4.749e-16   -15.324   -15.323     0.001     (0)  
-   [18O]2          4.729e-19   4.737e-19   -18.325   -18.324     0.001     (0)  
+[18O](0)      3.344e-16
+   O[18O]          3.338e-16   3.343e-16   -15.477   -15.476     0.001     (0)  
+   [18O]2          3.330e-19   3.335e-19   -18.478   -18.477     0.001     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
   [13C][18O]2(g)   -8.86    -10.36   -1.50  [13C][18O]2
-  [13C]H4(g)     -124.02   -126.88   -2.86  [13C]H4
+  [13C]H4(g)     -123.72   -126.58   -2.86  [13C]H4
   [13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
   [13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
   [14C][18O]2(g)  -19.42    -20.93   -1.50  [14C][18O]2
-  [14C]H4(g)     -134.59   -137.45   -2.86  [14C]H4
+  [14C]H4(g)     -134.28   -137.14   -2.86  [14C]H4
   [14C]O2(g)      -14.06    -15.53   -1.47  [14C]O2
   [14C]O[18O](g)  -16.44    -18.23   -1.79  [14C]O[18O]
-  [18O]2(g)       -16.03    -18.32   -2.29  [18O]2
+  [18O]2(g)       -16.19    -18.48   -2.29  [18O]2
   C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
   Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
   Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
@@ -33358,14 +33348,14 @@ O(0)          2.386e-13
   CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
   CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
   Calcite          -0.01     -8.49   -8.48  CaCO3
-  CH4(g)         -122.06   -124.92   -2.86  CH4
+  CH4(g)         -121.76   -124.62   -2.86  CH4
   CO2(g)           -1.53     -3.00   -1.47  CO2
   CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-  H2(g)           -36.58    -39.73   -3.15  H2
+  H2(g)           -36.50    -39.65   -3.15  H2
   H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
   H2O(g)           -1.51     -0.00    1.51  H2O
-  O2(g)           -10.03    -12.92   -2.89  O2
-  O[18O](g)       -12.73    -15.62   -2.89  O[18O]
+  O2(g)           -10.18    -13.08   -2.89  O2
+  O[18O](g)       -12.88    -15.78   -2.89  O[18O]
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -33429,23 +33419,23 @@ Calcite                                     8.06e-03
 
      R(18O)              	 1.99519e-03	        -4.9933  permil    
      R(13C)              	 1.11064e-02	         -6.604  permil    
-     R(14C)              	 2.92472e-13	         24.872  pmc       
+     R(14C)              	 2.92474e-13	         24.873  pmc       
      R(18O) H2O(l)       	 1.99518e-03	        -4.9948  permil    
      R(18O) OH-          	 1.92122e-03	        -41.882  permil    
      R(18O) H3O+         	 2.04132e-03	         18.013  permil    
      R(18O) O2(aq)       	 1.99518e-03	        -4.9948  permil    
      R(13C) CO2(aq)      	 1.10269e-02	        -13.713  permil    
-     R(14C) CO2(aq)      	 2.88297e-13	         24.517  pmc       
+     R(14C) CO2(aq)      	 2.88299e-13	         24.518  pmc       
      R(18O) CO2(aq)      	 2.07915e-03	         36.879  permil    
      R(18O) HCO3-        	 1.99518e-03	        -4.9948  permil    
      R(13C) HCO3-        	 1.11228e-02	        -5.1328  permil    
-     R(14C) HCO3-        	 2.93335e-13	         24.946  pmc       
+     R(14C) HCO3-        	 2.93337e-13	         24.946  pmc       
      R(18O) CO3-2        	 1.99518e-03	        -4.9948  permil    
      R(13C) CO3-2        	 1.11069e-02	        -6.5605  permil    
-     R(14C) CO3-2        	 2.92494e-13	         24.874  pmc       
+     R(14C) CO3-2        	 2.92496e-13	         24.874  pmc       
      R(18O) Calcite      	 2.05263e-03	         23.651  permil    
      R(13C) Calcite      	 1.11448e-02	        -3.1623  permil    
-     R(14C) Calcite      	 2.94499e-13	         25.045  pmc       
+     R(14C) Calcite      	 2.94501e-13	         25.045  pmc       
 
 --------------------------------Isotope Alphas---------------------------------
 
@@ -33455,12 +33445,12 @@ Calcite                                     8.06e-03
 
 Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
 Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
-Alpha 18O O2(aq)/H2O(l)                           1   -2.2575e-09             0
+Alpha 18O O2(aq)/H2O(l)                           1   -2.2434e-09             0
 Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1   -7.6605e-12             0
+Alpha 18O HCO3-/H2O(l)                            1   -1.3323e-12             0
 Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
 Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1   -1.6124e-09             0
+Alpha 18O CO3-2/H2O(l)                            1   -1.6931e-09             0
 Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
 Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
 Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
@@ -33480,14 +33470,14 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.989      Charge balance
-                                       pe  =  11.296      Adjusted to redox equilibrium
+                                       pe  =  11.246      Adjusted to redox equilibrium
                         Activity of water  =   0.998
                  Ionic strength (mol/kgw)  =   7.138e-03
                        Mass of water (kg)  =   9.971e-01
                  Total alkalinity (eq/kg)  =   4.902e-03
                        Total CO2 (mol/kg)  =   5.840e-03
                          Temperature (°C)  =  25.00
-                  Electrical balance (eq)  =   1.823e-13
+                  Electrical balance (eq)  =   3.128e-13
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
                                Iterations  =   3
                                   Total H  = 1.110126e+02
@@ -33502,24 +33492,24 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
    OH-             1.063e-07   9.713e-08    -6.973    -7.013    -0.039     (0)  
    H2O             5.556e+01   9.980e-01     1.745    -0.001     0.000     18.07
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -124.882  -124.881     0.001     (0)  
+   CH4             0.000e+00   0.000e+00  -124.476  -124.476     0.001     (0)  
 C(4)          5.840e-03
    HCO3-           4.704e-03   4.303e-03    -2.328    -2.366    -0.039     (0)  
    CO2             9.958e-04   9.975e-04    -3.002    -3.001     0.001     (0)  
    CaHCO3+         9.933e-05   9.112e-05    -4.003    -4.040    -0.037     (0)  
-   HCO2[18O]-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    HCO[18O]O-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
+   HCO2[18O]-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    HC[18O]O2-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    CaCO3           5.461e-06   5.470e-06    -5.263    -5.262     0.001     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CO3-2           2.801e-06   1.962e-06    -5.553    -5.707    -0.155     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaCO2[18O]      3.269e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
+   HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HCO[18O]2-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HC[18O]2O-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
-   HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    CO2[18O]-2      1.677e-08   1.175e-08    -7.776    -7.930    -0.155     (0)  
 Ca            2.451e-03
    Ca+2            2.345e-03   1.659e-03    -2.630    -2.780    -0.150     (0)  
@@ -33527,23 +33517,23 @@ Ca            2.451e-03
    CaCO3           5.461e-06   5.470e-06    -5.263    -5.262     0.001     (0)  
    CaH[13C]O3+     1.105e-06   1.013e-06    -5.957    -5.994    -0.037     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    Ca[13C]O3       6.065e-08   6.075e-08    -7.217    -7.216     0.001     (0)  
    CaCO2[18O]      3.269e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-H(0)          3.822e-40
-   H2              1.911e-40   1.914e-40   -39.719   -39.718     0.001     (0)  
-O(0)          2.271e-13
-   O2              1.131e-13   1.133e-13   -12.946   -12.946     0.001     (0)  
-   O[18O]          4.514e-16   4.521e-16   -15.345   -15.345     0.001     (0)  
+H(0)          4.827e-40
+   H2              2.414e-40   2.418e-40   -39.617   -39.617     0.001     (0)  
+O(0)          1.424e-13
+   O2              7.092e-14   7.104e-14   -13.149   -13.148     0.001     (0)  
+   O[18O]          2.830e-16   2.835e-16   -15.548   -15.547     0.001     (0)  
 [13C](-4)     0.000e+00
-   [13C]H4         0.000e+00   0.000e+00  -126.839  -126.839     0.001     (0)  
+   [13C]H4         0.000e+00   0.000e+00  -126.434  -126.433     0.001     (0)  
 [13C](4)      6.486e-05
    H[13C]O3-       5.232e-05   4.786e-05    -4.281    -4.320    -0.039     (0)  
    [13C]O2         1.098e-05   1.100e-05    -4.959    -4.959     0.001     (0)  
    CaH[13C]O3+     1.105e-06   1.013e-06    -5.957    -5.994    -0.037     (0)  
-   H[13C]O2[18O]-   1.044e-07   9.550e-08    -6.981    -7.020    -0.039     (0)  
    H[13C]O[18O]O-   1.044e-07   9.550e-08    -6.981    -7.020    -0.039     (0)  
+   H[13C]O2[18O]-   1.044e-07   9.550e-08    -6.981    -7.020    -0.039     (0)  
    H[13C][18O]O2-   1.044e-07   9.550e-08    -6.981    -7.020    -0.039     (0)  
    Ca[13C]O3       6.065e-08   6.075e-08    -7.217    -7.216     0.001     (0)  
    [13C]O[18O]     4.566e-08   4.574e-08    -7.340    -7.340     0.001     (0)  
@@ -33552,56 +33542,56 @@ O(0)          2.271e-13
    CaH[13C]O[18O]O+   2.204e-09   2.022e-09    -8.657    -8.694    -0.037     (0)  
    CaH[13C][18O]O2+   2.204e-09   2.022e-09    -8.657    -8.694    -0.037     (0)  
    Ca[13C]O2[18O]   3.630e-10   3.636e-10    -9.440    -9.439     0.001     (0)  
-   H[13C]O[18O]2-   2.083e-10   1.905e-10    -9.681    -9.720    -0.039     (0)  
-   H[13C][18O]2O-   2.083e-10   1.905e-10    -9.681    -9.720    -0.039     (0)  
    H[13C][18O]O[18O]-   2.083e-10   1.905e-10    -9.681    -9.720    -0.039     (0)  
+   H[13C][18O]2O-   2.083e-10   1.905e-10    -9.681    -9.720    -0.039     (0)  
+   H[13C]O[18O]2-   2.083e-10   1.905e-10    -9.681    -9.720    -0.039     (0)  
    [13C]O2[18O]-2   1.862e-10   1.305e-10    -9.730    -9.885    -0.155     (0)  
 [14C](-4)     0.000e+00
-   [14C]H4         0.000e+00   0.000e+00  -137.422  -137.421     0.001     (0)  
+   [14C]H4         0.000e+00   0.000e+00  -137.016  -137.016     0.001     (0)  
 [14C](4)      1.708e-15
    H[14C]O3-       1.380e-15   1.262e-15   -14.860   -14.899    -0.039     (0)  
    [14C]O2         2.871e-16   2.876e-16   -15.542   -15.541     0.001     (0)  
    CaH[14C]O3+     2.914e-17   2.673e-17   -16.536   -16.573    -0.037     (0)  
-   H[14C]O2[18O]-   2.753e-18   2.519e-18   -17.560   -17.599    -0.039     (0)  
-   H[14C]O[18O]O-   2.753e-18   2.519e-18   -17.560   -17.599    -0.039     (0)  
    H[14C][18O]O2-   2.753e-18   2.519e-18   -17.560   -17.599    -0.039     (0)  
+   H[14C]O[18O]O-   2.753e-18   2.519e-18   -17.560   -17.599    -0.039     (0)  
+   H[14C]O2[18O]-   2.753e-18   2.519e-18   -17.560   -17.599    -0.039     (0)  
    Ca[14C]O3       1.597e-18   1.600e-18   -17.797   -17.796     0.001     (0)  
    [14C]O[18O]     1.194e-18   1.196e-18   -17.923   -17.922     0.001     (0)  
    [14C]O3-2       8.194e-19   5.740e-19   -18.087   -18.241    -0.155     (0)  
    CaH[14C]O2[18O]+   5.813e-20   5.333e-20   -19.236   -19.273    -0.037     (0)  
-   CaH[14C]O[18O]O+   5.813e-20   5.333e-20   -19.236   -19.273    -0.037     (0)  
    CaH[14C][18O]O2+   5.813e-20   5.333e-20   -19.236   -19.273    -0.037     (0)  
+   CaH[14C]O[18O]O+   5.813e-20   5.333e-20   -19.236   -19.273    -0.037     (0)  
    Ca[14C]O2[18O]   9.560e-21   9.576e-21   -20.020   -20.019     0.001     (0)  
-   H[14C]O[18O]2-   5.492e-21   5.025e-21   -20.260   -20.299    -0.039     (0)  
-   H[14C][18O]2O-   5.492e-21   5.025e-21   -20.260   -20.299    -0.039     (0)  
-   H[14C][18O]O[18O]-   5.492e-21   5.025e-21   -20.260   -20.299    -0.039     (0)  
+   H[14C][18O]2O-   5.493e-21   5.025e-21   -20.260   -20.299    -0.039     (0)  
+   H[14C][18O]O[18O]-   5.493e-21   5.025e-21   -20.260   -20.299    -0.039     (0)  
+   H[14C]O[18O]2-   5.493e-21   5.025e-21   -20.260   -20.299    -0.039     (0)  
    [14C]O2[18O]-2   4.904e-21   3.436e-21   -20.309   -20.464    -0.155     (0)  
 [18O](-2)     1.109e-01
    H2[18O]         1.108e-01   1.991e-03    -0.955    -2.701    -1.746     (0)  
    HCO2[18O]-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    HC[18O]O2-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
+   HCO[18O]O-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-[18O](0)      4.523e-16
-   O[18O]          4.514e-16   4.521e-16   -15.345   -15.345     0.001     (0)  
-   [18O]2          4.503e-19   4.510e-19   -18.346   -18.346     0.001     (0)  
+   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+[18O](0)      2.836e-16
+   O[18O]          2.830e-16   2.835e-16   -15.548   -15.547     0.001     (0)  
+   [18O]2          2.823e-19   2.828e-19   -18.549   -18.549     0.001     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
   [13C][18O]2(g)   -8.86    -10.36   -1.50  [13C][18O]2
-  [13C]H4(g)     -123.98   -126.84   -2.86  [13C]H4
+  [13C]H4(g)     -123.57   -126.43   -2.86  [13C]H4
   [13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
   [13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
   [14C][18O]2(g)  -19.44    -20.94   -1.50  [14C][18O]2
-  [14C]H4(g)     -134.56   -137.42   -2.86  [14C]H4
+  [14C]H4(g)     -134.16   -137.02   -2.86  [14C]H4
   [14C]O2(g)      -14.07    -15.54   -1.47  [14C]O2
   [14C]O[18O](g)  -16.45    -18.24   -1.79  [14C]O[18O]
-  [18O]2(g)       -16.06    -18.35   -2.29  [18O]2
+  [18O]2(g)       -16.26    -18.55   -2.29  [18O]2
   C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
   Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
   Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
@@ -33615,14 +33605,14 @@ O(0)          2.271e-13
   CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
   CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
   Calcite          -0.01     -8.49   -8.48  CaCO3
-  CH4(g)         -122.02   -124.88   -2.86  CH4
+  CH4(g)         -121.62   -124.48   -2.86  CH4
   CO2(g)           -1.53     -3.00   -1.47  CO2
   CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-  H2(g)           -36.57    -39.72   -3.15  H2
+  H2(g)           -36.47    -39.62   -3.15  H2
   H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
   H2O(g)           -1.51     -0.00    1.51  H2O
-  O2(g)           -10.05    -12.95   -2.89  O2
-  O[18O](g)       -12.75    -15.65   -2.89  O[18O]
+  O2(g)           -10.26    -13.15   -2.89  O2
+  O[18O](g)       -12.96    -15.85   -2.89  O[18O]
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -33686,23 +33676,23 @@ Calcite                                     8.56e-03
 
      R(18O)              	 1.99519e-03	        -4.9932  permil    
      R(13C)              	 1.11084e-02	        -6.4232  permil    
-     R(14C)              	 2.82319e-13	         24.009  pmc       
+     R(14C)              	 2.82321e-13	         24.009  pmc       
      R(18O) H2O(l)       	 1.99518e-03	        -4.9947  permil    
      R(18O) OH-          	 1.92122e-03	        -41.882  permil    
      R(18O) H3O+         	 2.04132e-03	         18.013  permil    
      R(18O) O2(aq)       	 1.99518e-03	        -4.9947  permil    
      R(13C) CO2(aq)      	 1.10289e-02	        -13.534  permil    
-     R(14C) CO2(aq)      	 2.78290e-13	         23.666  pmc       
+     R(14C) CO2(aq)      	 2.78292e-13	         23.667  pmc       
      R(18O) CO2(aq)      	 2.07915e-03	         36.879  permil    
      R(18O) HCO3-        	 1.99518e-03	        -4.9947  permil    
      R(13C) HCO3-        	 1.11248e-02	        -4.9517  permil    
-     R(14C) HCO3-        	 2.83153e-13	          24.08  pmc       
+     R(14C) HCO3-        	 2.83155e-13	          24.08  pmc       
      R(18O) CO3-2        	 1.99518e-03	        -4.9947  permil    
      R(13C) CO3-2        	 1.11089e-02	        -6.3797  permil    
-     R(14C) CO3-2        	 2.82341e-13	         24.011  pmc       
+     R(14C) CO3-2        	 2.82343e-13	         24.011  pmc       
      R(18O) Calcite      	 2.05263e-03	         23.652  permil    
      R(13C) Calcite      	 1.11469e-02	        -2.9809  permil    
-     R(14C) Calcite      	 2.84276e-13	         24.175  pmc       
+     R(14C) Calcite      	 2.84278e-13	         24.176  pmc       
 
 --------------------------------Isotope Alphas---------------------------------
 
@@ -33712,12 +33702,12 @@ Calcite                                     8.56e-03
 
 Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
 Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
-Alpha 18O O2(aq)/H2O(l)                           1   -2.2502e-09             0
+Alpha 18O O2(aq)/H2O(l)                           1   -2.2675e-09             0
 Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1   -4.1078e-12             0
+Alpha 18O HCO3-/H2O(l)                            1   -5.4401e-12             0
 Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
 Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1   -1.5609e-09             0
+Alpha 18O CO3-2/H2O(l)                            1   -1.6435e-09             0
 Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
 Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
 Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
@@ -33737,14 +33727,14 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.989      Charge balance
-                                       pe  =  11.304      Adjusted to redox equilibrium
+                                       pe  =  11.262      Adjusted to redox equilibrium
                         Activity of water  =   0.998
                  Ionic strength (mol/kgw)  =   7.138e-03
                        Mass of water (kg)  =   9.971e-01
                  Total alkalinity (eq/kg)  =   4.902e-03
                        Total CO2 (mol/kg)  =   5.840e-03
                          Temperature (°C)  =  25.00
-                  Electrical balance (eq)  =   1.823e-13
+                  Electrical balance (eq)  =   3.128e-13
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
                                Iterations  =   3
                                   Total H  = 1.110126e+02
@@ -33759,14 +33749,14 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
    OH-             1.063e-07   9.713e-08    -6.973    -7.013    -0.039     (0)  
    H2O             5.556e+01   9.980e-01     1.745    -0.001     0.000     18.07
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -124.943  -124.942     0.001     (0)  
+   CH4             0.000e+00   0.000e+00  -124.609  -124.609     0.001     (0)  
 C(4)          5.840e-03
    HCO3-           4.704e-03   4.303e-03    -2.328    -2.366    -0.039     (0)  
    CO2             9.958e-04   9.975e-04    -3.002    -3.001     0.001     (0)  
    CaHCO3+         9.933e-05   9.112e-05    -4.003    -4.040    -0.037     (0)  
    HCO2[18O]-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    HC[18O]O2-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
+   HCO[18O]O-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    CaCO3           5.461e-06   5.470e-06    -5.263    -5.262     0.001     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CO3-2           2.801e-06   1.962e-06    -5.553    -5.707    -0.155     (0)  
@@ -33774,9 +33764,9 @@ C(4)          5.840e-03
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaCO2[18O]      3.269e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
+   HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HCO[18O]2-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HC[18O]2O-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
-   HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    CO2[18O]-2      1.677e-08   1.175e-08    -7.776    -7.930    -0.155     (0)  
 Ca            2.451e-03
    Ca+2            2.345e-03   1.659e-03    -2.630    -2.780    -0.150     (0)  
@@ -33784,81 +33774,81 @@ Ca            2.451e-03
    CaCO3           5.461e-06   5.470e-06    -5.263    -5.262     0.001     (0)  
    CaH[13C]O3+     1.105e-06   1.014e-06    -5.957    -5.994    -0.037     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    Ca[13C]O3       6.066e-08   6.076e-08    -7.217    -7.216     0.001     (0)  
    CaCO2[18O]      3.269e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-H(0)          3.690e-40
-   H2              1.845e-40   1.848e-40   -39.734   -39.733     0.001     (0)  
-O(0)          2.438e-13
-   O2              1.214e-13   1.216e-13   -12.916   -12.915     0.001     (0)  
-   O[18O]          4.844e-16   4.852e-16   -15.315   -15.314     0.001     (0)  
+H(0)          4.471e-40
+   H2              2.236e-40   2.239e-40   -39.651   -39.650     0.001     (0)  
+O(0)          1.660e-13
+   O2              8.267e-14   8.280e-14   -13.083   -13.082     0.001     (0)  
+   O[18O]          3.299e-16   3.304e-16   -15.482   -15.481     0.001     (0)  
 [13C](-4)     0.000e+00
-   [13C]H4         0.000e+00   0.000e+00  -126.901  -126.900     0.001     (0)  
+   [13C]H4         0.000e+00   0.000e+00  -126.567  -126.566     0.001     (0)  
 [13C](4)      6.487e-05
    H[13C]O3-       5.233e-05   4.787e-05    -4.281    -4.320    -0.039     (0)  
    [13C]O2         1.098e-05   1.100e-05    -4.959    -4.959     0.001     (0)  
    CaH[13C]O3+     1.105e-06   1.014e-06    -5.957    -5.994    -0.037     (0)  
    H[13C]O2[18O]-   1.044e-07   9.552e-08    -6.981    -7.020    -0.039     (0)  
-   H[13C]O[18O]O-   1.044e-07   9.552e-08    -6.981    -7.020    -0.039     (0)  
    H[13C][18O]O2-   1.044e-07   9.552e-08    -6.981    -7.020    -0.039     (0)  
+   H[13C]O[18O]O-   1.044e-07   9.552e-08    -6.981    -7.020    -0.039     (0)  
    Ca[13C]O3       6.066e-08   6.076e-08    -7.217    -7.216     0.001     (0)  
    [13C]O[18O]     4.567e-08   4.575e-08    -7.340    -7.340     0.001     (0)  
    [13C]O3-2       3.112e-08   2.180e-08    -7.507    -7.662    -0.155     (0)  
-   CaH[13C]O2[18O]+   2.205e-09   2.022e-09    -8.657    -8.694    -0.037     (0)  
    CaH[13C]O[18O]O+   2.205e-09   2.022e-09    -8.657    -8.694    -0.037     (0)  
    CaH[13C][18O]O2+   2.205e-09   2.022e-09    -8.657    -8.694    -0.037     (0)  
+   CaH[13C]O2[18O]+   2.205e-09   2.022e-09    -8.657    -8.694    -0.037     (0)  
    Ca[13C]O2[18O]   3.631e-10   3.637e-10    -9.440    -9.439     0.001     (0)  
-   H[13C]O[18O]2-   2.083e-10   1.906e-10    -9.681    -9.720    -0.039     (0)  
-   H[13C][18O]2O-   2.083e-10   1.906e-10    -9.681    -9.720    -0.039     (0)  
    H[13C][18O]O[18O]-   2.083e-10   1.906e-10    -9.681    -9.720    -0.039     (0)  
+   H[13C][18O]2O-   2.083e-10   1.906e-10    -9.681    -9.720    -0.039     (0)  
+   H[13C]O[18O]2-   2.083e-10   1.906e-10    -9.681    -9.720    -0.039     (0)  
    [13C]O2[18O]-2   1.863e-10   1.305e-10    -9.730    -9.884    -0.155     (0)  
 [14C](-4)     0.000e+00
-   [14C]H4         0.000e+00   0.000e+00  -137.499  -137.498     0.001     (0)  
+   [14C]H4         0.000e+00   0.000e+00  -137.165  -137.164     0.001     (0)  
 [14C](4)      1.649e-15
    H[14C]O3-       1.332e-15   1.218e-15   -14.876   -14.914    -0.039     (0)  
    [14C]O2         2.771e-16   2.776e-16   -15.557   -15.557     0.001     (0)  
    CaH[14C]O3+     2.812e-17   2.580e-17   -16.551   -16.588    -0.037     (0)  
-   H[14C]O2[18O]-   2.657e-18   2.431e-18   -17.576   -17.614    -0.039     (0)  
-   H[14C]O[18O]O-   2.657e-18   2.431e-18   -17.576   -17.614    -0.039     (0)  
    H[14C][18O]O2-   2.657e-18   2.431e-18   -17.576   -17.614    -0.039     (0)  
+   H[14C]O[18O]O-   2.657e-18   2.431e-18   -17.576   -17.614    -0.039     (0)  
+   H[14C]O2[18O]-   2.657e-18   2.431e-18   -17.576   -17.614    -0.039     (0)  
    Ca[14C]O3       1.542e-18   1.544e-18   -17.812   -17.811     0.001     (0)  
    [14C]O[18O]     1.152e-18   1.154e-18   -17.938   -17.938     0.001     (0)  
    [14C]O3-2       7.909e-19   5.541e-19   -18.102   -18.256    -0.155     (0)  
-   CaH[14C]O2[18O]+   5.611e-20   5.147e-20   -19.251   -19.288    -0.037     (0)  
-   CaH[14C]O[18O]O+   5.611e-20   5.147e-20   -19.251   -19.288    -0.037     (0)  
-   CaH[14C][18O]O2+   5.611e-20   5.147e-20   -19.251   -19.288    -0.037     (0)  
+   CaH[14C]O2[18O]+   5.611e-20   5.148e-20   -19.251   -19.288    -0.037     (0)  
+   CaH[14C][18O]O2+   5.611e-20   5.148e-20   -19.251   -19.288    -0.037     (0)  
+   CaH[14C]O[18O]O+   5.611e-20   5.148e-20   -19.251   -19.288    -0.037     (0)  
    Ca[14C]O2[18O]   9.229e-21   9.244e-21   -20.035   -20.034     0.001     (0)  
-   H[14C]O[18O]2-   5.302e-21   4.850e-21   -20.276   -20.314    -0.039     (0)  
-   H[14C][18O]2O-   5.302e-21   4.850e-21   -20.276   -20.314    -0.039     (0)  
-   H[14C][18O]O[18O]-   5.302e-21   4.850e-21   -20.276   -20.314    -0.039     (0)  
+   H[14C][18O]O[18O]-   5.302e-21   4.851e-21   -20.276   -20.314    -0.039     (0)  
+   H[14C]O[18O]2-   5.302e-21   4.851e-21   -20.276   -20.314    -0.039     (0)  
+   H[14C][18O]2O-   5.302e-21   4.851e-21   -20.276   -20.314    -0.039     (0)  
    [14C]O2[18O]-2   4.734e-21   3.316e-21   -20.325   -20.479    -0.155     (0)  
 [18O](-2)     1.109e-01
    H2[18O]         1.108e-01   1.991e-03    -0.955    -2.701    -1.746     (0)  
    HCO2[18O]-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    HC[18O]O2-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
+   HCO[18O]O-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-[18O](0)      4.854e-16
-   O[18O]          4.844e-16   4.852e-16   -15.315   -15.314     0.001     (0)  
-   [18O]2          4.832e-19   4.840e-19   -18.316   -18.315     0.001     (0)  
+[18O](0)      3.305e-16
+   O[18O]          3.299e-16   3.304e-16   -15.482   -15.481     0.001     (0)  
+   [18O]2          3.291e-19   3.296e-19   -18.483   -18.482     0.001     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
   [13C][18O]2(g)   -8.86    -10.36   -1.50  [13C][18O]2
-  [13C]H4(g)     -124.04   -126.90   -2.86  [13C]H4
+  [13C]H4(g)     -123.71   -126.57   -2.86  [13C]H4
   [13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
   [13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
   [14C][18O]2(g)  -19.45    -20.96   -1.50  [14C][18O]2
-  [14C]H4(g)     -134.64   -137.50   -2.86  [14C]H4
+  [14C]H4(g)     -134.30   -137.16   -2.86  [14C]H4
   [14C]O2(g)      -14.09    -15.56   -1.47  [14C]O2
   [14C]O[18O](g)  -16.47    -18.26   -1.79  [14C]O[18O]
-  [18O]2(g)       -16.02    -18.32   -2.29  [18O]2
+  [18O]2(g)       -16.19    -18.48   -2.29  [18O]2
   C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
   Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
   Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
@@ -33872,14 +33862,14 @@ O(0)          2.438e-13
   CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
   CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
   Calcite          -0.01     -8.49   -8.48  CaCO3
-  CH4(g)         -122.08   -124.94   -2.86  CH4
+  CH4(g)         -121.75   -124.61   -2.86  CH4
   CO2(g)           -1.53     -3.00   -1.47  CO2
   CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-  H2(g)           -36.58    -39.73   -3.15  H2
+  H2(g)           -36.50    -39.65   -3.15  H2
   H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
   H2O(g)           -1.51     -0.00    1.51  H2O
-  O2(g)           -10.02    -12.92   -2.89  O2
-  O[18O](g)       -12.72    -15.62   -2.89  O[18O]
+  O2(g)           -10.19    -13.08   -2.89  O2
+  O[18O](g)       -12.89    -15.78   -2.89  O[18O]
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -33943,23 +33933,23 @@ Calcite                                     9.06e-03
 
      R(18O)              	 1.99519e-03	         -4.993  permil    
      R(13C)              	 1.11103e-02	        -6.2545  permil    
-     R(14C)              	 2.72848e-13	         23.204  pmc       
+     R(14C)              	 2.72850e-13	         23.204  pmc       
      R(18O) H2O(l)       	 1.99518e-03	        -4.9945  permil    
      R(18O) OH-          	 1.92122e-03	        -41.882  permil    
      R(18O) H3O+         	 2.04132e-03	         18.013  permil    
      R(18O) O2(aq)       	 1.99518e-03	        -4.9945  permil    
      R(13C) CO2(aq)      	 1.10308e-02	        -13.366  permil    
-     R(14C) CO2(aq)      	 2.68954e-13	         22.872  pmc       
+     R(14C) CO2(aq)      	 2.68956e-13	         22.873  pmc       
      R(18O) CO2(aq)      	 2.07915e-03	         36.879  permil    
      R(18O) HCO3-        	 1.99518e-03	        -4.9945  permil    
      R(13C) HCO3-        	 1.11267e-02	        -4.7828  permil    
-     R(14C) HCO3-        	 2.73654e-13	         23.272  pmc       
+     R(14C) HCO3-        	 2.73656e-13	         23.272  pmc       
      R(18O) CO3-2        	 1.99518e-03	        -4.9945  permil    
      R(13C) CO3-2        	 1.11108e-02	         -6.211  permil    
-     R(14C) CO3-2        	 2.72869e-13	         23.205  pmc       
+     R(14C) CO3-2        	 2.72871e-13	         23.206  pmc       
      R(18O) Calcite      	 2.05263e-03	         23.652  permil    
      R(13C) Calcite      	 1.11488e-02	        -2.8116  permil    
-     R(14C) Calcite      	 2.74739e-13	         23.364  pmc       
+     R(14C) Calcite      	 2.74741e-13	         23.365  pmc       
 
 --------------------------------Isotope Alphas---------------------------------
 
@@ -33969,12 +33959,12 @@ Calcite                                     9.06e-03
 
 Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
 Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
-Alpha 18O O2(aq)/H2O(l)                           1   -2.2348e-09             0
+Alpha 18O O2(aq)/H2O(l)                           1   -2.2847e-09             0
 Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1   -6.6613e-13             0
+Alpha 18O HCO3-/H2O(l)                            1   -2.4425e-12             0
 Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
 Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1   -1.7715e-09             0
+Alpha 18O CO3-2/H2O(l)                            1    -1.648e-09             0
 Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
 Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
 Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
@@ -33994,14 +33984,14 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.989      Charge balance
-                                       pe  =  11.315      Adjusted to redox equilibrium
+                                       pe  =  11.270      Adjusted to redox equilibrium
                         Activity of water  =   0.998
                  Ionic strength (mol/kgw)  =   7.138e-03
                        Mass of water (kg)  =   9.971e-01
                  Total alkalinity (eq/kg)  =   4.902e-03
                        Total CO2 (mol/kg)  =   5.840e-03
                          Temperature (°C)  =  25.00
-                  Electrical balance (eq)  =   1.823e-13
+                  Electrical balance (eq)  =   3.128e-13
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
                                Iterations  =   3
                                   Total H  = 1.110126e+02
@@ -34016,24 +34006,24 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
    OH-             1.063e-07   9.713e-08    -6.973    -7.013    -0.039     (0)  
    H2O             5.556e+01   9.980e-01     1.745    -0.001     0.000     18.07
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -125.032  -125.031     0.001     (0)  
+   CH4             0.000e+00   0.000e+00  -124.669  -124.669     0.001     (0)  
 C(4)          5.840e-03
    HCO3-           4.704e-03   4.303e-03    -2.328    -2.366    -0.039     (0)  
    CO2             9.958e-04   9.975e-04    -3.002    -3.001     0.001     (0)  
    CaHCO3+         9.933e-05   9.111e-05    -4.003    -4.040    -0.037     (0)  
-   HCO2[18O]-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    HC[18O]O2-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
+   HCO[18O]O-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
+   HCO2[18O]-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    CaCO3           5.461e-06   5.470e-06    -5.263    -5.262     0.001     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CO3-2           2.801e-06   1.962e-06    -5.553    -5.707    -0.155     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaCO2[18O]      3.269e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
+   HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HCO[18O]2-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HC[18O]2O-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
-   HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    CO2[18O]-2      1.677e-08   1.175e-08    -7.776    -7.930    -0.155     (0)  
 Ca            2.451e-03
    Ca+2            2.345e-03   1.659e-03    -2.630    -2.780    -0.150     (0)  
@@ -34041,50 +34031,50 @@ Ca            2.451e-03
    CaCO3           5.461e-06   5.470e-06    -5.263    -5.262     0.001     (0)  
    CaH[13C]O3+     1.105e-06   1.014e-06    -5.957    -5.994    -0.037     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    Ca[13C]O3       6.067e-08   6.077e-08    -7.217    -7.216     0.001     (0)  
    CaCO2[18O]      3.269e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-H(0)          3.506e-40
-   H2              1.753e-40   1.756e-40   -39.756   -39.755     0.001     (0)  
-O(0)          2.699e-13
-   O2              1.344e-13   1.346e-13   -12.872   -12.871     0.001     (0)  
-   O[18O]          5.363e-16   5.372e-16   -15.271   -15.270     0.001     (0)  
+H(0)          4.320e-40
+   H2              2.160e-40   2.163e-40   -39.666   -39.665     0.001     (0)  
+O(0)          1.778e-13
+   O2              8.857e-14   8.871e-14   -13.053   -13.052     0.001     (0)  
+   O[18O]          3.534e-16   3.540e-16   -15.452   -15.451     0.001     (0)  
 [13C](-4)     0.000e+00
-   [13C]H4         0.000e+00   0.000e+00  -126.989  -126.988     0.001     (0)  
+   [13C]H4         0.000e+00   0.000e+00  -126.627  -126.626     0.001     (0)  
 [13C](4)      6.489e-05
    H[13C]O3-       5.234e-05   4.788e-05    -4.281    -4.320    -0.039     (0)  
    [13C]O2         1.098e-05   1.100e-05    -4.959    -4.958     0.001     (0)  
    CaH[13C]O3+     1.105e-06   1.014e-06    -5.957    -5.994    -0.037     (0)  
-   H[13C]O2[18O]-   1.044e-07   9.553e-08    -6.981    -7.020    -0.039     (0)  
-   H[13C]O[18O]O-   1.044e-07   9.553e-08    -6.981    -7.020    -0.039     (0)  
    H[13C][18O]O2-   1.044e-07   9.553e-08    -6.981    -7.020    -0.039     (0)  
+   H[13C]O[18O]O-   1.044e-07   9.553e-08    -6.981    -7.020    -0.039     (0)  
+   H[13C]O2[18O]-   1.044e-07   9.553e-08    -6.981    -7.020    -0.039     (0)  
    Ca[13C]O3       6.067e-08   6.077e-08    -7.217    -7.216     0.001     (0)  
    [13C]O[18O]     4.568e-08   4.575e-08    -7.340    -7.340     0.001     (0)  
    [13C]O3-2       3.112e-08   2.180e-08    -7.507    -7.661    -0.155     (0)  
+   CaH[13C][18O]O2+   2.205e-09   2.023e-09    -8.657    -8.694    -0.037     (0)  
    CaH[13C]O2[18O]+   2.205e-09   2.023e-09    -8.657    -8.694    -0.037     (0)  
    CaH[13C]O[18O]O+   2.205e-09   2.023e-09    -8.657    -8.694    -0.037     (0)  
-   CaH[13C][18O]O2+   2.205e-09   2.023e-09    -8.657    -8.694    -0.037     (0)  
    Ca[13C]O2[18O]   3.632e-10   3.638e-10    -9.440    -9.439     0.001     (0)  
-   H[13C]O[18O]2-   2.083e-10   1.906e-10    -9.681    -9.720    -0.039     (0)  
-   H[13C][18O]2O-   2.083e-10   1.906e-10    -9.681    -9.720    -0.039     (0)  
    H[13C][18O]O[18O]-   2.083e-10   1.906e-10    -9.681    -9.720    -0.039     (0)  
+   H[13C][18O]2O-   2.083e-10   1.906e-10    -9.681    -9.720    -0.039     (0)  
+   H[13C]O[18O]2-   2.083e-10   1.906e-10    -9.681    -9.720    -0.039     (0)  
    [13C]O2[18O]-2   1.863e-10   1.305e-10    -9.730    -9.884    -0.155     (0)  
 [14C](-4)     0.000e+00
-   [14C]H4         0.000e+00   0.000e+00  -137.602  -137.601     0.001     (0)  
+   [14C]H4         0.000e+00   0.000e+00  -137.240  -137.239     0.001     (0)  
 [14C](4)      1.593e-15
    H[14C]O3-       1.287e-15   1.178e-15   -14.890   -14.929    -0.039     (0)  
    [14C]O2         2.678e-16   2.683e-16   -15.572   -15.571     0.001     (0)  
    CaH[14C]O3+     2.718e-17   2.493e-17   -16.566   -16.603    -0.037     (0)  
-   H[14C]O2[18O]-   2.568e-18   2.350e-18   -17.590   -17.629    -0.039     (0)  
-   H[14C]O[18O]O-   2.568e-18   2.350e-18   -17.590   -17.629    -0.039     (0)  
    H[14C][18O]O2-   2.568e-18   2.350e-18   -17.590   -17.629    -0.039     (0)  
+   H[14C]O[18O]O-   2.568e-18   2.350e-18   -17.590   -17.629    -0.039     (0)  
+   H[14C]O2[18O]-   2.568e-18   2.350e-18   -17.590   -17.629    -0.039     (0)  
    Ca[14C]O3       1.490e-18   1.493e-18   -17.827   -17.826     0.001     (0)  
    [14C]O[18O]     1.114e-18   1.116e-18   -17.953   -17.953     0.001     (0)  
    [14C]O3-2       7.644e-19   5.355e-19   -18.117   -18.271    -0.155     (0)  
    CaH[14C]O2[18O]+   5.423e-20   4.975e-20   -19.266   -19.303    -0.037     (0)  
-   CaH[14C]O[18O]O+   5.423e-20   4.975e-20   -19.266   -19.303    -0.037     (0)  
    CaH[14C][18O]O2+   5.423e-20   4.975e-20   -19.266   -19.303    -0.037     (0)  
+   CaH[14C]O[18O]O+   5.423e-20   4.975e-20   -19.266   -19.303    -0.037     (0)  
    Ca[14C]O2[18O]   8.919e-21   8.934e-21   -20.050   -20.049     0.001     (0)  
    H[14C]O[18O]2-   5.124e-21   4.688e-21   -20.290   -20.329    -0.039     (0)  
    H[14C][18O]2O-   5.124e-21   4.688e-21   -20.290   -20.329    -0.039     (0)  
@@ -34093,29 +34083,29 @@ O(0)          2.699e-13
 [18O](-2)     1.109e-01
    H2[18O]         1.108e-01   1.991e-03    -0.955    -2.701    -1.746     (0)  
    HCO2[18O]-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    HC[18O]O2-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
+   HCO[18O]O-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-[18O](0)      5.374e-16
-   O[18O]          5.363e-16   5.372e-16   -15.271   -15.270     0.001     (0)  
-   [18O]2          5.350e-19   5.359e-19   -18.272   -18.271     0.001     (0)  
+   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+[18O](0)      3.541e-16
+   O[18O]          3.534e-16   3.540e-16   -15.452   -15.451     0.001     (0)  
+   [18O]2          3.526e-19   3.532e-19   -18.453   -18.452     0.001     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
   [13C][18O]2(g)   -8.86    -10.36   -1.50  [13C][18O]2
-  [13C]H4(g)     -124.13   -126.99   -2.86  [13C]H4
+  [13C]H4(g)     -123.77   -126.63   -2.86  [13C]H4
   [13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
   [13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
   [14C][18O]2(g)  -19.47    -20.97   -1.50  [14C][18O]2
-  [14C]H4(g)     -134.74   -137.60   -2.86  [14C]H4
+  [14C]H4(g)     -134.38   -137.24   -2.86  [14C]H4
   [14C]O2(g)      -14.10    -15.57   -1.47  [14C]O2
   [14C]O[18O](g)  -16.48    -18.27   -1.79  [14C]O[18O]
-  [18O]2(g)       -15.98    -18.27   -2.29  [18O]2
+  [18O]2(g)       -16.16    -18.45   -2.29  [18O]2
   C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
   Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
   Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
@@ -34129,14 +34119,14 @@ O(0)          2.699e-13
   CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
   CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
   Calcite          -0.01     -8.49   -8.48  CaCO3
-  CH4(g)         -122.17   -125.03   -2.86  CH4
+  CH4(g)         -121.81   -124.67   -2.86  CH4
   CO2(g)           -1.53     -3.00   -1.47  CO2
   CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-  H2(g)           -36.61    -39.76   -3.15  H2
+  H2(g)           -36.51    -39.66   -3.15  H2
   H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
   H2O(g)           -1.51     -0.00    1.51  H2O
-  O2(g)            -9.98    -12.87   -2.89  O2
-  O[18O](g)       -12.68    -15.57   -2.89  O[18O]
+  O2(g)           -10.16    -13.05   -2.89  O2
+  O[18O](g)       -12.86    -15.75   -2.89  O[18O]
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -34200,23 +34190,23 @@ Calcite                                     9.56e-03
 
      R(18O)              	 1.99519e-03	        -4.9929  permil    
      R(13C)              	 1.11120e-02	        -6.0968  permil    
-     R(14C)              	 2.63992e-13	          22.45  pmc       
+     R(14C)              	 2.63994e-13	         22.451  pmc       
      R(18O) H2O(l)       	 1.99519e-03	        -4.9944  permil    
      R(18O) OH-          	 1.92122e-03	        -41.882  permil    
      R(18O) H3O+         	 2.04132e-03	         18.013  permil    
      R(18O) O2(aq)       	 1.99519e-03	        -4.9944  permil    
      R(13C) CO2(aq)      	 1.10325e-02	         -13.21  permil    
-     R(14C) CO2(aq)      	 2.60224e-13	          22.13  pmc       
+     R(14C) CO2(aq)      	 2.60226e-13	          22.13  pmc       
      R(18O) CO2(aq)      	 2.07915e-03	         36.879  permil    
      R(18O) HCO3-        	 1.99519e-03	        -4.9944  permil    
      R(13C) HCO3-        	 1.11285e-02	        -4.6248  permil    
-     R(14C) HCO3-        	 2.64772e-13	         22.517  pmc       
+     R(14C) HCO3-        	 2.64773e-13	         22.517  pmc       
      R(18O) CO3-2        	 1.99519e-03	        -4.9944  permil    
      R(13C) CO3-2        	 1.11125e-02	        -6.0532  permil    
-     R(14C) CO3-2        	 2.64012e-13	         22.452  pmc       
+     R(14C) CO3-2        	 2.64014e-13	         22.452  pmc       
      R(18O) Calcite      	 2.05263e-03	         23.652  permil    
      R(13C) Calcite      	 1.11505e-02	        -2.6533  permil    
-     R(14C) Calcite      	 2.65822e-13	         22.606  pmc       
+     R(14C) Calcite      	 2.65823e-13	         22.606  pmc       
 
 --------------------------------Isotope Alphas---------------------------------
 
@@ -34226,12 +34216,12 @@ Calcite                                     9.56e-03
 
 Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
 Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
-Alpha 18O O2(aq)/H2O(l)                           1   -2.2471e-09             0
+Alpha 18O O2(aq)/H2O(l)                           1   -2.2652e-09             0
 Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1    -5.218e-12             0
+Alpha 18O HCO3-/H2O(l)                            1   -2.5535e-12             0
 Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
 Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1   -1.5683e-09             0
+Alpha 18O CO3-2/H2O(l)                            1   -1.7181e-09             0
 Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
 Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
 Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
@@ -34251,14 +34241,14 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.989      Charge balance
-                                       pe  =  11.316      Adjusted to redox equilibrium
+                                       pe  =  11.263      Adjusted to redox equilibrium
                         Activity of water  =   0.998
                  Ionic strength (mol/kgw)  =   7.138e-03
                        Mass of water (kg)  =   9.971e-01
                  Total alkalinity (eq/kg)  =   4.902e-03
                        Total CO2 (mol/kg)  =   5.840e-03
                          Temperature (°C)  =  25.00
-                  Electrical balance (eq)  =   1.824e-13
+                  Electrical balance (eq)  =   3.128e-13
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
                                Iterations  =   3
                                   Total H  = 1.110126e+02
@@ -34273,13 +34263,13 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
    OH-             1.063e-07   9.713e-08    -6.973    -7.013    -0.039     (0)  
    H2O             5.556e+01   9.980e-01     1.745    -0.001     0.000     18.07
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -125.042  -125.041     0.001     (0)  
+   CH4             0.000e+00   0.000e+00  -124.614  -124.613     0.001     (0)  
 C(4)          5.840e-03
    HCO3-           4.704e-03   4.303e-03    -2.328    -2.366    -0.039     (0)  
    CO2             9.958e-04   9.975e-04    -3.002    -3.001     0.001     (0)  
    CaHCO3+         9.933e-05   9.111e-05    -4.003    -4.040    -0.037     (0)  
-   HCO2[18O]-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    HCO[18O]O-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
+   HCO2[18O]-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    HC[18O]O2-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    CaCO3           5.461e-06   5.470e-06    -5.263    -5.262     0.001     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
@@ -34288,9 +34278,9 @@ C(4)          5.840e-03
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaCO2[18O]      3.269e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
+   HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HCO[18O]2-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HC[18O]2O-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
-   HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    CO2[18O]-2      1.677e-08   1.175e-08    -7.776    -7.930    -0.155     (0)  
 Ca            2.451e-03
    Ca+2            2.345e-03   1.659e-03    -2.630    -2.780    -0.150     (0)  
@@ -34298,23 +34288,23 @@ Ca            2.451e-03
    CaCO3           5.461e-06   5.470e-06    -5.263    -5.262     0.001     (0)  
    CaH[13C]O3+     1.105e-06   1.014e-06    -5.957    -5.994    -0.037     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    Ca[13C]O3       6.068e-08   6.078e-08    -7.217    -7.216     0.001     (0)  
    CaCO2[18O]      3.269e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-H(0)          3.486e-40
-   H2              1.743e-40   1.746e-40   -39.759   -39.758     0.001     (0)  
-O(0)          2.731e-13
-   O2              1.360e-13   1.362e-13   -12.867   -12.866     0.001     (0)  
-   O[18O]          5.426e-16   5.435e-16   -15.265   -15.265     0.001     (0)  
+H(0)          4.459e-40
+   H2              2.229e-40   2.233e-40   -39.652   -39.651     0.001     (0)  
+O(0)          1.669e-13
+   O2              8.312e-14   8.326e-14   -13.080   -13.080     0.001     (0)  
+   O[18O]          3.317e-16   3.322e-16   -15.479   -15.479     0.001     (0)  
 [13C](-4)     0.000e+00
-   [13C]H4         0.000e+00   0.000e+00  -126.999  -126.998     0.001     (0)  
+   [13C]H4         0.000e+00   0.000e+00  -126.571  -126.571     0.001     (0)  
 [13C](4)      6.490e-05
    H[13C]O3-       5.234e-05   4.789e-05    -4.281    -4.320    -0.039     (0)  
    [13C]O2         1.099e-05   1.100e-05    -4.959    -4.958     0.001     (0)  
    CaH[13C]O3+     1.105e-06   1.014e-06    -5.957    -5.994    -0.037     (0)  
-   H[13C]O2[18O]-   1.044e-07   9.555e-08    -6.981    -7.020    -0.039     (0)  
    H[13C]O[18O]O-   1.044e-07   9.555e-08    -6.981    -7.020    -0.039     (0)  
+   H[13C]O2[18O]-   1.044e-07   9.555e-08    -6.981    -7.020    -0.039     (0)  
    H[13C][18O]O2-   1.044e-07   9.555e-08    -6.981    -7.020    -0.039     (0)  
    Ca[13C]O3       6.068e-08   6.078e-08    -7.217    -7.216     0.001     (0)  
    [13C]O[18O]     4.569e-08   4.576e-08    -7.340    -7.340     0.001     (0)  
@@ -34323,56 +34313,56 @@ O(0)          2.731e-13
    CaH[13C]O[18O]O+   2.205e-09   2.023e-09    -8.657    -8.694    -0.037     (0)  
    CaH[13C][18O]O2+   2.205e-09   2.023e-09    -8.657    -8.694    -0.037     (0)  
    Ca[13C]O2[18O]   3.632e-10   3.638e-10    -9.440    -9.439     0.001     (0)  
-   H[13C]O[18O]2-   2.084e-10   1.906e-10    -9.681    -9.720    -0.039     (0)  
-   H[13C][18O]2O-   2.084e-10   1.906e-10    -9.681    -9.720    -0.039     (0)  
    H[13C][18O]O[18O]-   2.084e-10   1.906e-10    -9.681    -9.720    -0.039     (0)  
+   H[13C][18O]2O-   2.084e-10   1.906e-10    -9.681    -9.720    -0.039     (0)  
+   H[13C]O[18O]2-   2.084e-10   1.906e-10    -9.681    -9.720    -0.039     (0)  
    [13C]O2[18O]-2   1.863e-10   1.305e-10    -9.730    -9.884    -0.155     (0)  
 [14C](-4)     0.000e+00
-   [14C]H4         0.000e+00   0.000e+00  -137.626  -137.626     0.001     (0)  
+   [14C]H4         0.000e+00   0.000e+00  -137.199  -137.198     0.001     (0)  
 [14C](4)      1.542e-15
    H[14C]O3-       1.245e-15   1.139e-15   -14.905   -14.943    -0.039     (0)  
    [14C]O2         2.591e-16   2.596e-16   -15.586   -15.586     0.001     (0)  
    CaH[14C]O3+     2.630e-17   2.412e-17   -16.580   -16.618    -0.037     (0)  
-   H[14C]O2[18O]-   2.485e-18   2.273e-18   -17.605   -17.643    -0.039     (0)  
-   H[14C]O[18O]O-   2.485e-18   2.273e-18   -17.605   -17.643    -0.039     (0)  
    H[14C][18O]O2-   2.485e-18   2.273e-18   -17.605   -17.643    -0.039     (0)  
+   H[14C]O[18O]O-   2.485e-18   2.273e-18   -17.605   -17.643    -0.039     (0)  
+   H[14C]O2[18O]-   2.485e-18   2.273e-18   -17.605   -17.643    -0.039     (0)  
    Ca[14C]O3       1.442e-18   1.444e-18   -17.841   -17.840     0.001     (0)  
    [14C]O[18O]     1.078e-18   1.079e-18   -17.968   -17.967     0.001     (0)  
    [14C]O3-2       7.396e-19   5.181e-19   -18.131   -18.286    -0.155     (0)  
    CaH[14C]O2[18O]+   5.247e-20   4.813e-20   -19.280   -19.318    -0.037     (0)  
-   CaH[14C]O[18O]O+   5.247e-20   4.813e-20   -19.280   -19.318    -0.037     (0)  
    CaH[14C][18O]O2+   5.247e-20   4.813e-20   -19.280   -19.318    -0.037     (0)  
+   CaH[14C]O[18O]O+   5.247e-20   4.813e-20   -19.280   -19.318    -0.037     (0)  
    Ca[14C]O2[18O]   8.629e-21   8.644e-21   -20.064   -20.063     0.001     (0)  
-   H[14C]O[18O]2-   4.958e-21   4.536e-21   -20.305   -20.343    -0.039     (0)  
    H[14C][18O]2O-   4.958e-21   4.536e-21   -20.305   -20.343    -0.039     (0)  
    H[14C][18O]O[18O]-   4.958e-21   4.536e-21   -20.305   -20.343    -0.039     (0)  
+   H[14C]O[18O]2-   4.958e-21   4.536e-21   -20.305   -20.343    -0.039     (0)  
    [14C]O2[18O]-2   4.427e-21   3.101e-21   -20.354   -20.508    -0.155     (0)  
 [18O](-2)     1.109e-01
    H2[18O]         1.108e-01   1.991e-03    -0.955    -2.701    -1.746     (0)  
    HCO2[18O]-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    HC[18O]O2-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
+   HCO[18O]O-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-[18O](0)      5.437e-16
-   O[18O]          5.426e-16   5.435e-16   -15.265   -15.265     0.001     (0)  
-   [18O]2          5.413e-19   5.422e-19   -18.267   -18.266     0.001     (0)  
+[18O](0)      3.323e-16
+   O[18O]          3.317e-16   3.322e-16   -15.479   -15.479     0.001     (0)  
+   [18O]2          3.309e-19   3.314e-19   -18.480   -18.480     0.001     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
   [13C][18O]2(g)   -8.86    -10.36   -1.50  [13C][18O]2
-  [13C]H4(g)     -124.14   -127.00   -2.86  [13C]H4
+  [13C]H4(g)     -123.71   -126.57   -2.86  [13C]H4
   [13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
   [13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
   [14C][18O]2(g)  -19.48    -20.99   -1.50  [14C][18O]2
-  [14C]H4(g)     -134.77   -137.63   -2.86  [14C]H4
+  [14C]H4(g)     -134.34   -137.20   -2.86  [14C]H4
   [14C]O2(g)      -14.12    -15.59   -1.47  [14C]O2
   [14C]O[18O](g)  -16.50    -18.29   -1.79  [14C]O[18O]
-  [18O]2(g)       -15.98    -18.27   -2.29  [18O]2
+  [18O]2(g)       -16.19    -18.48   -2.29  [18O]2
   C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
   Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
   Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
@@ -34386,14 +34376,14 @@ O(0)          2.731e-13
   CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
   CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
   Calcite          -0.01     -8.49   -8.48  CaCO3
-  CH4(g)         -122.18   -125.04   -2.86  CH4
+  CH4(g)         -121.75   -124.61   -2.86  CH4
   CO2(g)           -1.53     -3.00   -1.47  CO2
   CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-  H2(g)           -36.61    -39.76   -3.15  H2
+  H2(g)           -36.50    -39.65   -3.15  H2
   H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
   H2O(g)           -1.51     -0.00    1.51  H2O
-  O2(g)            -9.97    -12.87   -2.89  O2
-  O[18O](g)       -12.67    -15.57   -2.89  O[18O]
+  O2(g)           -10.19    -13.08   -2.89  O2
+  O[18O](g)       -12.89    -15.78   -2.89  O[18O]
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -34457,23 +34447,23 @@ Calcite                                     1.01e-02
 
      R(18O)              	 1.99519e-03	        -4.9927  permil    
      R(13C)              	 1.11137e-02	        -5.9489  permil    
-     R(14C)              	 2.55692e-13	         21.745  pmc       
+     R(14C)              	 2.55694e-13	         21.745  pmc       
      R(18O) H2O(l)       	 1.99519e-03	        -4.9943  permil    
      R(18O) OH-          	 1.92122e-03	        -41.881  permil    
      R(18O) H3O+         	 2.04132e-03	         18.014  permil    
      R(18O) O2(aq)       	 1.99519e-03	        -4.9943  permil    
      R(13C) CO2(aq)      	 1.10342e-02	        -13.063  permil    
-     R(14C) CO2(aq)      	 2.52043e-13	         21.434  pmc       
+     R(14C) CO2(aq)      	 2.52045e-13	         21.434  pmc       
      R(18O) CO2(aq)      	 2.07915e-03	          36.88  permil    
      R(18O) HCO3-        	 1.99519e-03	        -4.9943  permil    
      R(13C) HCO3-        	 1.11301e-02	        -4.4767  permil    
-     R(14C) HCO3-        	 2.56448e-13	         21.809  pmc       
+     R(14C) HCO3-        	 2.56449e-13	         21.809  pmc       
      R(18O) CO3-2        	 1.99519e-03	        -4.9943  permil    
      R(13C) CO3-2        	 1.11142e-02	        -5.9054  permil    
-     R(14C) CO3-2        	 2.55712e-13	         21.746  pmc       
+     R(14C) CO3-2        	 2.55714e-13	         21.746  pmc       
      R(18O) Calcite      	 2.05263e-03	         23.652  permil    
      R(13C) Calcite      	 1.11522e-02	        -2.5049  permil    
-     R(14C) Calcite      	 2.57465e-13	         21.895  pmc       
+     R(14C) Calcite      	 2.57466e-13	         21.895  pmc       
 
 --------------------------------Isotope Alphas---------------------------------
 
@@ -34483,12 +34473,12 @@ Calcite                                     1.01e-02
 
 Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
 Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
-Alpha 18O O2(aq)/H2O(l)                           1   -2.2536e-09             0
+Alpha 18O O2(aq)/H2O(l)                           1   -2.2393e-09             0
 Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1   -7.6605e-12             0
+Alpha 18O HCO3-/H2O(l)                            1   -1.5543e-12             0
 Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
 Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1   -1.6993e-09             0
+Alpha 18O CO3-2/H2O(l)                            1   -1.6444e-09             0
 Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
 Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
 Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
@@ -34508,14 +34498,14 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.989      Charge balance
-                                       pe  =  11.320      Adjusted to redox equilibrium
+                                       pe  =  11.281      Adjusted to redox equilibrium
                         Activity of water  =   0.998
                  Ionic strength (mol/kgw)  =   7.138e-03
                        Mass of water (kg)  =   9.971e-01
                  Total alkalinity (eq/kg)  =   4.902e-03
                        Total CO2 (mol/kg)  =   5.840e-03
                          Temperature (°C)  =  25.00
-                  Electrical balance (eq)  =   1.824e-13
+                  Electrical balance (eq)  =   3.128e-13
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
                                Iterations  =   3
                                   Total H  = 1.110126e+02
@@ -34530,24 +34520,24 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
    OH-             1.063e-07   9.713e-08    -6.973    -7.013    -0.039     (0)  
    H2O             5.556e+01   9.980e-01     1.745    -0.001     0.000     18.07
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -125.070  -125.069     0.001     (0)  
+   CH4             0.000e+00   0.000e+00  -124.759  -124.758     0.001     (0)  
 C(4)          5.840e-03
    HCO3-           4.704e-03   4.303e-03    -2.328    -2.366    -0.039     (0)  
    CO2             9.958e-04   9.975e-04    -3.002    -3.001     0.001     (0)  
    CaHCO3+         9.933e-05   9.111e-05    -4.003    -4.040    -0.037     (0)  
    HCO2[18O]-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    HC[18O]O2-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
+   HCO[18O]O-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    CaCO3           5.461e-06   5.470e-06    -5.263    -5.262     0.001     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CO3-2           2.801e-06   1.962e-06    -5.553    -5.707    -0.155     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaCO2[18O]      3.269e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
+   HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HCO[18O]2-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HC[18O]2O-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
-   HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    CO2[18O]-2      1.677e-08   1.175e-08    -7.776    -7.930    -0.155     (0)  
 Ca            2.451e-03
    Ca+2            2.345e-03   1.659e-03    -2.630    -2.780    -0.150     (0)  
@@ -34555,81 +34545,81 @@ Ca            2.451e-03
    CaCO3           5.461e-06   5.470e-06    -5.263    -5.262     0.001     (0)  
    CaH[13C]O3+     1.106e-06   1.014e-06    -5.956    -5.994    -0.037     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    Ca[13C]O3       6.069e-08   6.079e-08    -7.217    -7.216     0.001     (0)  
    CaCO2[18O]      3.269e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-H(0)          3.430e-40
-   H2              1.715e-40   1.718e-40   -39.766   -39.765     0.001     (0)  
-O(0)          2.821e-13
-   O2              1.405e-13   1.407e-13   -12.852   -12.852     0.001     (0)  
-   O[18O]          5.605e-16   5.614e-16   -15.251   -15.251     0.001     (0)  
+H(0)          4.103e-40
+   H2              2.052e-40   2.055e-40   -39.688   -39.687     0.001     (0)  
+O(0)          1.971e-13
+   O2              9.816e-14   9.832e-14   -13.008   -13.007     0.001     (0)  
+   O[18O]          3.917e-16   3.923e-16   -15.407   -15.406     0.001     (0)  
 [13C](-4)     0.000e+00
-   [13C]H4         0.000e+00   0.000e+00  -127.027  -127.026     0.001     (0)  
+   [13C]H4         0.000e+00   0.000e+00  -126.716  -126.715     0.001     (0)  
 [13C](4)      6.490e-05
    H[13C]O3-       5.235e-05   4.790e-05    -4.281    -4.320    -0.039     (0)  
    [13C]O2         1.099e-05   1.101e-05    -4.959    -4.958     0.001     (0)  
    CaH[13C]O3+     1.106e-06   1.014e-06    -5.956    -5.994    -0.037     (0)  
    H[13C]O2[18O]-   1.045e-07   9.556e-08    -6.981    -7.020    -0.039     (0)  
-   H[13C]O[18O]O-   1.045e-07   9.556e-08    -6.981    -7.020    -0.039     (0)  
    H[13C][18O]O2-   1.045e-07   9.556e-08    -6.981    -7.020    -0.039     (0)  
+   H[13C]O[18O]O-   1.045e-07   9.556e-08    -6.981    -7.020    -0.039     (0)  
    Ca[13C]O3       6.069e-08   6.079e-08    -7.217    -7.216     0.001     (0)  
    [13C]O[18O]     4.569e-08   4.577e-08    -7.340    -7.339     0.001     (0)  
    [13C]O3-2       3.113e-08   2.181e-08    -7.507    -7.661    -0.155     (0)  
-   CaH[13C]O2[18O]+   2.206e-09   2.023e-09    -8.656    -8.694    -0.037     (0)  
    CaH[13C]O[18O]O+   2.206e-09   2.023e-09    -8.656    -8.694    -0.037     (0)  
    CaH[13C][18O]O2+   2.206e-09   2.023e-09    -8.656    -8.694    -0.037     (0)  
+   CaH[13C]O2[18O]+   2.206e-09   2.023e-09    -8.656    -8.694    -0.037     (0)  
    Ca[13C]O2[18O]   3.633e-10   3.639e-10    -9.440    -9.439     0.001     (0)  
-   H[13C]O[18O]2-   2.084e-10   1.907e-10    -9.681    -9.720    -0.039     (0)  
-   H[13C][18O]2O-   2.084e-10   1.907e-10    -9.681    -9.720    -0.039     (0)  
    H[13C][18O]O[18O]-   2.084e-10   1.907e-10    -9.681    -9.720    -0.039     (0)  
+   H[13C][18O]2O-   2.084e-10   1.907e-10    -9.681    -9.720    -0.039     (0)  
+   H[13C]O[18O]2-   2.084e-10   1.907e-10    -9.681    -9.720    -0.039     (0)  
    [13C]O2[18O]-2   1.864e-10   1.305e-10    -9.730    -9.884    -0.155     (0)  
 [14C](-4)     0.000e+00
-   [14C]H4         0.000e+00   0.000e+00  -137.668  -137.668     0.001     (0)  
+   [14C]H4         0.000e+00   0.000e+00  -137.357  -137.356     0.001     (0)  
 [14C](4)      1.493e-15
    H[14C]O3-       1.206e-15   1.104e-15   -14.919   -14.957    -0.039     (0)  
    [14C]O2         2.510e-16   2.514e-16   -15.600   -15.600     0.001     (0)  
    CaH[14C]O3+     2.547e-17   2.337e-17   -16.594   -16.631    -0.037     (0)  
-   H[14C]O2[18O]-   2.407e-18   2.202e-18   -17.619   -17.657    -0.039     (0)  
-   H[14C]O[18O]O-   2.407e-18   2.202e-18   -17.619   -17.657    -0.039     (0)  
    H[14C][18O]O2-   2.407e-18   2.202e-18   -17.619   -17.657    -0.039     (0)  
+   H[14C]O[18O]O-   2.407e-18   2.202e-18   -17.619   -17.657    -0.039     (0)  
+   H[14C]O2[18O]-   2.407e-18   2.202e-18   -17.619   -17.657    -0.039     (0)  
    Ca[14C]O3       1.396e-18   1.399e-18   -17.855   -17.854     0.001     (0)  
    [14C]O[18O]     1.044e-18   1.045e-18   -17.981   -17.981     0.001     (0)  
    [14C]O3-2       7.163e-19   5.018e-19   -18.145   -18.299    -0.155     (0)  
    CaH[14C]O2[18O]+   5.082e-20   4.662e-20   -19.294   -19.331    -0.037     (0)  
-   CaH[14C]O[18O]O+   5.082e-20   4.662e-20   -19.294   -19.331    -0.037     (0)  
    CaH[14C][18O]O2+   5.082e-20   4.662e-20   -19.294   -19.331    -0.037     (0)  
+   CaH[14C]O[18O]O+   5.082e-20   4.662e-20   -19.294   -19.331    -0.037     (0)  
    Ca[14C]O2[18O]   8.358e-21   8.372e-21   -20.078   -20.077     0.001     (0)  
+   H[14C][18O]O[18O]-   4.802e-21   4.393e-21   -20.319   -20.357    -0.039     (0)  
    H[14C]O[18O]2-   4.802e-21   4.393e-21   -20.319   -20.357    -0.039     (0)  
    H[14C][18O]2O-   4.802e-21   4.393e-21   -20.319   -20.357    -0.039     (0)  
-   H[14C][18O]O[18O]-   4.802e-21   4.393e-21   -20.319   -20.357    -0.039     (0)  
    [14C]O2[18O]-2   4.288e-21   3.004e-21   -20.368   -20.522    -0.155     (0)  
 [18O](-2)     1.109e-01
    H2[18O]         1.108e-01   1.991e-03    -0.955    -2.701    -1.746     (0)  
    HCO2[18O]-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    HC[18O]O2-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
+   HCO[18O]O-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-[18O](0)      5.616e-16
-   O[18O]          5.605e-16   5.614e-16   -15.251   -15.251     0.001     (0)  
-   [18O]2          5.592e-19   5.601e-19   -18.252   -18.252     0.001     (0)  
+   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+[18O](0)      3.925e-16
+   O[18O]          3.917e-16   3.923e-16   -15.407   -15.406     0.001     (0)  
+   [18O]2          3.908e-19   3.914e-19   -18.408   -18.407     0.001     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
   [13C][18O]2(g)   -8.86    -10.36   -1.50  [13C][18O]2
-  [13C]H4(g)     -124.17   -127.03   -2.86  [13C]H4
+  [13C]H4(g)     -123.86   -126.72   -2.86  [13C]H4
   [13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
   [13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
   [14C][18O]2(g)  -19.50    -21.00   -1.50  [14C][18O]2
-  [14C]H4(g)     -134.81   -137.67   -2.86  [14C]H4
+  [14C]H4(g)     -134.50   -137.36   -2.86  [14C]H4
   [14C]O2(g)      -14.13    -15.60   -1.47  [14C]O2
   [14C]O[18O](g)  -16.51    -18.30   -1.79  [14C]O[18O]
-  [18O]2(g)       -15.96    -18.25   -2.29  [18O]2
+  [18O]2(g)       -16.12    -18.41   -2.29  [18O]2
   C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
   Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
   Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
@@ -34643,14 +34633,14 @@ O(0)          2.821e-13
   CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
   CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
   Calcite          -0.01     -8.49   -8.48  CaCO3
-  CH4(g)         -122.21   -125.07   -2.86  CH4
+  CH4(g)         -121.90   -124.76   -2.86  CH4
   CO2(g)           -1.53     -3.00   -1.47  CO2
   CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-  H2(g)           -36.62    -39.77   -3.15  H2
+  H2(g)           -36.54    -39.69   -3.15  H2
   H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
   H2O(g)           -1.51     -0.00    1.51  H2O
-  O2(g)            -9.96    -12.85   -2.89  O2
-  O[18O](g)       -12.66    -15.55   -2.89  O[18O]
+  O2(g)           -10.11    -13.01   -2.89  O2
+  O[18O](g)       -12.82    -15.71   -2.89  O[18O]
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -34714,23 +34704,23 @@ Calcite                                     1.06e-02
 
      R(18O)              	 1.99519e-03	        -4.9926  permil    
      R(13C)              	 1.11152e-02	        -5.8101  permil    
-     R(14C)              	 2.47899e-13	         21.082  pmc       
+     R(14C)              	 2.47901e-13	         21.082  pmc       
      R(18O) H2O(l)       	 1.99519e-03	        -4.9941  permil    
      R(18O) OH-          	 1.92122e-03	        -41.881  permil    
      R(18O) H3O+         	 2.04132e-03	         18.014  permil    
      R(18O) O2(aq)       	 1.99519e-03	        -4.9941  permil    
      R(13C) CO2(aq)      	 1.10357e-02	        -12.925  permil    
-     R(14C) CO2(aq)      	 2.44361e-13	         20.781  pmc       
+     R(14C) CO2(aq)      	 2.44362e-13	         20.781  pmc       
      R(18O) CO2(aq)      	 2.07915e-03	          36.88  permil    
      R(18O) HCO3-        	 1.99519e-03	        -4.9941  permil    
      R(13C) HCO3-        	 1.11317e-02	        -4.3377  permil    
-     R(14C) HCO3-        	 2.48631e-13	         21.144  pmc       
+     R(14C) HCO3-        	 2.48633e-13	         21.144  pmc       
      R(18O) CO3-2        	 1.99519e-03	        -4.9941  permil    
      R(13C) CO3-2        	 1.11157e-02	        -5.7665  permil    
-     R(14C) CO3-2        	 2.47918e-13	         21.083  pmc       
+     R(14C) CO3-2        	 2.47920e-13	         21.084  pmc       
      R(18O) Calcite      	 2.05263e-03	         23.652  permil    
      R(13C) Calcite      	 1.11538e-02	        -2.3656  permil    
-     R(14C) Calcite      	 2.49617e-13	         21.228  pmc       
+     R(14C) Calcite      	 2.49619e-13	         21.228  pmc       
 
 --------------------------------Isotope Alphas---------------------------------
 
@@ -34740,12 +34730,12 @@ Calcite                                     1.06e-02
 
 Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
 Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
-Alpha 18O O2(aq)/H2O(l)                           1   -2.2582e-09             0
+Alpha 18O O2(aq)/H2O(l)                           1   -2.2756e-09             0
 Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1   -4.1078e-12             0
+Alpha 18O HCO3-/H2O(l)                            1   -1.1102e-12             0
 Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
 Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1   -1.7283e-09             0
+Alpha 18O CO3-2/H2O(l)                            1   -1.6046e-09             0
 Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
 Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
 Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
@@ -34765,14 +34755,14 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.989      Charge balance
-                                       pe  =  11.317      Adjusted to redox equilibrium
+                                       pe  =  11.273      Adjusted to redox equilibrium
                         Activity of water  =   0.998
                  Ionic strength (mol/kgw)  =   7.138e-03
                        Mass of water (kg)  =   9.971e-01
                  Total alkalinity (eq/kg)  =   4.902e-03
                        Total CO2 (mol/kg)  =   5.840e-03
                          Temperature (°C)  =  25.00
-                  Electrical balance (eq)  =   1.824e-13
+                  Electrical balance (eq)  =   3.128e-13
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
                                Iterations  =   3
                                   Total H  = 1.110126e+02
@@ -34787,14 +34777,14 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
    OH-             1.063e-07   9.713e-08    -6.973    -7.013    -0.039     (0)  
    H2O             5.556e+01   9.980e-01     1.745    -0.001     0.000     18.07
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -125.051  -125.051     0.001     (0)  
+   CH4             0.000e+00   0.000e+00  -124.699  -124.698     0.001     (0)  
 C(4)          5.840e-03
    HCO3-           4.704e-03   4.303e-03    -2.328    -2.366    -0.039     (0)  
    CO2             9.958e-04   9.975e-04    -3.002    -3.001     0.001     (0)  
    CaHCO3+         9.933e-05   9.111e-05    -4.003    -4.040    -0.037     (0)  
-   HCO2[18O]-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    HC[18O]O2-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
+   HCO[18O]O-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
+   HCO2[18O]-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    CaCO3           5.461e-06   5.470e-06    -5.263    -5.262     0.001     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CO3-2           2.801e-06   1.962e-06    -5.553    -5.707    -0.155     (0)  
@@ -34802,9 +34792,9 @@ C(4)          5.840e-03
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaCO2[18O]      3.269e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
+   HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HCO[18O]2-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HC[18O]2O-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
-   HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    CO2[18O]-2      1.677e-08   1.175e-08    -7.776    -7.930    -0.155     (0)  
 Ca            2.451e-03
    Ca+2            2.345e-03   1.659e-03    -2.630    -2.780    -0.150     (0)  
@@ -34812,50 +34802,50 @@ Ca            2.451e-03
    CaCO3           5.461e-06   5.470e-06    -5.263    -5.262     0.001     (0)  
    CaH[13C]O3+     1.106e-06   1.014e-06    -5.956    -5.994    -0.037     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    Ca[13C]O3       6.070e-08   6.080e-08    -7.217    -7.216     0.001     (0)  
    CaCO2[18O]      3.269e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-H(0)          3.467e-40
-   H2              1.733e-40   1.736e-40   -39.761   -39.760     0.001     (0)  
-O(0)          2.761e-13
-   O2              1.375e-13   1.377e-13   -12.862   -12.861     0.001     (0)  
-   O[18O]          5.487e-16   5.496e-16   -15.261   -15.260     0.001     (0)  
+H(0)          4.246e-40
+   H2              2.123e-40   2.126e-40   -39.673   -39.672     0.001     (0)  
+O(0)          1.841e-13
+   O2              9.167e-14   9.182e-14   -13.038   -13.037     0.001     (0)  
+   O[18O]          3.658e-16   3.664e-16   -15.437   -15.436     0.001     (0)  
 [13C](-4)     0.000e+00
-   [13C]H4         0.000e+00   0.000e+00  -127.009  -127.008     0.001     (0)  
+   [13C]H4         0.000e+00   0.000e+00  -126.656  -126.656     0.001     (0)  
 [13C](4)      6.491e-05
    H[13C]O3-       5.236e-05   4.790e-05    -4.281    -4.320    -0.039     (0)  
    [13C]O2         1.099e-05   1.101e-05    -4.959    -4.958     0.001     (0)  
    CaH[13C]O3+     1.106e-06   1.014e-06    -5.956    -5.994    -0.037     (0)  
-   H[13C]O2[18O]-   1.045e-07   9.557e-08    -6.981    -7.020    -0.039     (0)  
-   H[13C]O[18O]O-   1.045e-07   9.557e-08    -6.981    -7.020    -0.039     (0)  
    H[13C][18O]O2-   1.045e-07   9.557e-08    -6.981    -7.020    -0.039     (0)  
+   H[13C]O[18O]O-   1.045e-07   9.557e-08    -6.981    -7.020    -0.039     (0)  
+   H[13C]O2[18O]-   1.045e-07   9.557e-08    -6.981    -7.020    -0.039     (0)  
    Ca[13C]O3       6.070e-08   6.080e-08    -7.217    -7.216     0.001     (0)  
    [13C]O[18O]     4.570e-08   4.577e-08    -7.340    -7.339     0.001     (0)  
    [13C]O3-2       3.114e-08   2.181e-08    -7.507    -7.661    -0.155     (0)  
+   CaH[13C][18O]O2+   2.206e-09   2.024e-09    -8.656    -8.694    -0.037     (0)  
    CaH[13C]O2[18O]+   2.206e-09   2.024e-09    -8.656    -8.694    -0.037     (0)  
    CaH[13C]O[18O]O+   2.206e-09   2.024e-09    -8.656    -8.694    -0.037     (0)  
-   CaH[13C][18O]O2+   2.206e-09   2.024e-09    -8.656    -8.694    -0.037     (0)  
    Ca[13C]O2[18O]   3.633e-10   3.639e-10    -9.440    -9.439     0.001     (0)  
-   H[13C]O[18O]2-   2.084e-10   1.907e-10    -9.681    -9.720    -0.039     (0)  
-   H[13C][18O]2O-   2.084e-10   1.907e-10    -9.681    -9.720    -0.039     (0)  
    H[13C][18O]O[18O]-   2.084e-10   1.907e-10    -9.681    -9.720    -0.039     (0)  
+   H[13C][18O]2O-   2.084e-10   1.907e-10    -9.681    -9.720    -0.039     (0)  
+   H[13C]O[18O]2-   2.084e-10   1.907e-10    -9.681    -9.720    -0.039     (0)  
    [13C]O2[18O]-2   1.864e-10   1.306e-10    -9.730    -9.884    -0.155     (0)  
 [14C](-4)     0.000e+00
-   [14C]H4         0.000e+00   0.000e+00  -137.663  -137.663     0.001     (0)  
+   [14C]H4         0.000e+00   0.000e+00  -137.311  -137.310     0.001     (0)  
 [14C](4)      1.448e-15
    H[14C]O3-       1.169e-15   1.070e-15   -14.932   -14.971    -0.039     (0)  
    [14C]O2         2.433e-16   2.437e-16   -15.614   -15.613     0.001     (0)  
    CaH[14C]O3+     2.470e-17   2.265e-17   -16.607   -16.645    -0.037     (0)  
-   H[14C]O2[18O]-   2.333e-18   2.135e-18   -17.632   -17.671    -0.039     (0)  
-   H[14C]O[18O]O-   2.333e-18   2.135e-18   -17.632   -17.671    -0.039     (0)  
    H[14C][18O]O2-   2.333e-18   2.135e-18   -17.632   -17.671    -0.039     (0)  
+   H[14C]O[18O]O-   2.333e-18   2.135e-18   -17.632   -17.671    -0.039     (0)  
+   H[14C]O2[18O]-   2.333e-18   2.135e-18   -17.632   -17.671    -0.039     (0)  
    Ca[14C]O3       1.354e-18   1.356e-18   -17.868   -17.868     0.001     (0)  
    [14C]O[18O]     1.012e-18   1.014e-18   -17.995   -17.994     0.001     (0)  
    [14C]O3-2       6.945e-19   4.865e-19   -18.158   -18.313    -0.155     (0)  
    CaH[14C]O2[18O]+   4.927e-20   4.520e-20   -19.307   -19.345    -0.037     (0)  
-   CaH[14C]O[18O]O+   4.927e-20   4.520e-20   -19.307   -19.345    -0.037     (0)  
    CaH[14C][18O]O2+   4.927e-20   4.520e-20   -19.307   -19.345    -0.037     (0)  
+   CaH[14C]O[18O]O+   4.927e-20   4.520e-20   -19.307   -19.345    -0.037     (0)  
    Ca[14C]O2[18O]   8.103e-21   8.117e-21   -20.091   -20.091     0.001     (0)  
    H[14C]O[18O]2-   4.655e-21   4.259e-21   -20.332   -20.371    -0.039     (0)  
    H[14C][18O]2O-   4.655e-21   4.259e-21   -20.332   -20.371    -0.039     (0)  
@@ -34864,29 +34854,29 @@ O(0)          2.761e-13
 [18O](-2)     1.109e-01
    H2[18O]         1.108e-01   1.991e-03    -0.955    -2.701    -1.746     (0)  
    HCO2[18O]-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    HC[18O]O2-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
+   HCO[18O]O-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-[18O](0)      5.498e-16
-   O[18O]          5.487e-16   5.496e-16   -15.261   -15.260     0.001     (0)  
-   [18O]2          5.473e-19   5.482e-19   -18.262   -18.261     0.001     (0)  
+[18O](0)      3.665e-16
+   O[18O]          3.658e-16   3.664e-16   -15.437   -15.436     0.001     (0)  
+   [18O]2          3.649e-19   3.655e-19   -18.438   -18.437     0.001     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
   [13C][18O]2(g)   -8.86    -10.36   -1.50  [13C][18O]2
-  [13C]H4(g)     -124.15   -127.01   -2.86  [13C]H4
+  [13C]H4(g)     -123.80   -126.66   -2.86  [13C]H4
   [13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
   [13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
   [14C][18O]2(g)  -19.51    -21.01   -1.50  [14C][18O]2
-  [14C]H4(g)     -134.80   -137.66   -2.86  [14C]H4
+  [14C]H4(g)     -134.45   -137.31   -2.86  [14C]H4
   [14C]O2(g)      -14.14    -15.61   -1.47  [14C]O2
   [14C]O[18O](g)  -16.53    -18.31   -1.79  [14C]O[18O]
-  [18O]2(g)       -15.97    -18.26   -2.29  [18O]2
+  [18O]2(g)       -16.15    -18.44   -2.29  [18O]2
   C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
   Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
   Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
@@ -34900,14 +34890,14 @@ O(0)          2.761e-13
   CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
   CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
   Calcite          -0.01     -8.49   -8.48  CaCO3
-  CH4(g)         -122.19   -125.05   -2.86  CH4
+  CH4(g)         -121.84   -124.70   -2.86  CH4
   CO2(g)           -1.53     -3.00   -1.47  CO2
   CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-  H2(g)           -36.61    -39.76   -3.15  H2
+  H2(g)           -36.52    -39.67   -3.15  H2
   H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
   H2O(g)           -1.51     -0.00    1.51  H2O
-  O2(g)            -9.97    -12.86   -2.89  O2
-  O[18O](g)       -12.67    -15.56   -2.89  O[18O]
+  O2(g)           -10.14    -13.04   -2.89  O2
+  O[18O](g)       -12.84    -15.74   -2.89  O[18O]
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -34971,23 +34961,23 @@ Calcite                                     1.11e-02
 
      R(18O)              	 1.99519e-03	        -4.9925  permil    
      R(13C)              	 1.11167e-02	        -5.6794  permil    
-     R(14C)              	 2.40566e-13	         20.458  pmc       
+     R(14C)              	 2.40568e-13	         20.458  pmc       
      R(18O) H2O(l)       	 1.99519e-03	         -4.994  permil    
      R(18O) OH-          	 1.92122e-03	        -41.881  permil    
      R(18O) H3O+         	 2.04132e-03	         18.014  permil    
      R(18O) O2(aq)       	 1.99519e-03	         -4.994  permil    
      R(13C) CO2(aq)      	 1.10371e-02	        -12.795  permil    
-     R(14C) CO2(aq)      	 2.37133e-13	         20.166  pmc       
+     R(14C) CO2(aq)      	 2.37135e-13	         20.166  pmc       
      R(18O) CO2(aq)      	 2.07915e-03	          36.88  permil    
      R(18O) HCO3-        	 1.99519e-03	         -4.994  permil    
      R(13C) HCO3-        	 1.11332e-02	        -4.2068  permil    
-     R(14C) HCO3-        	 2.41277e-13	         20.519  pmc       
+     R(14C) HCO3-        	 2.41279e-13	         20.519  pmc       
      R(18O) CO3-2        	 1.99519e-03	         -4.994  permil    
      R(13C) CO3-2        	 1.11172e-02	        -5.6359  permil    
-     R(14C) CO3-2        	 2.40585e-13	          20.46  pmc       
+     R(14C) CO3-2        	 2.40587e-13	          20.46  pmc       
      R(18O) Calcite      	 2.05263e-03	         23.652  permil    
      R(13C) Calcite      	 1.11552e-02	        -2.2345  permil    
-     R(14C) Calcite      	 2.42234e-13	           20.6  pmc       
+     R(14C) Calcite      	 2.42235e-13	           20.6  pmc       
 
 --------------------------------Isotope Alphas---------------------------------
 
@@ -34997,12 +34987,12 @@ Calcite                                     1.11e-02
 
 Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
 Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
-Alpha 18O O2(aq)/H2O(l)                           1    -2.226e-09             0
+Alpha 18O O2(aq)/H2O(l)                           1   -2.2758e-09             0
 Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1   -4.5519e-12             0
+Alpha 18O HCO3-/H2O(l)                            1   -1.7764e-12             0
 Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
 Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1   -1.6491e-09             0
+Alpha 18O CO3-2/H2O(l)                            1   -1.5935e-09             0
 Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
 Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
 Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
@@ -35022,14 +35012,14 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.989      Charge balance
-                                       pe  =  11.320      Adjusted to redox equilibrium
+                                       pe  =  11.273      Adjusted to redox equilibrium
                         Activity of water  =   0.998
                  Ionic strength (mol/kgw)  =   7.138e-03
                        Mass of water (kg)  =   9.971e-01
                  Total alkalinity (eq/kg)  =   4.902e-03
                        Total CO2 (mol/kg)  =   5.840e-03
                          Temperature (°C)  =  25.00
-                  Electrical balance (eq)  =   1.824e-13
+                  Electrical balance (eq)  =   3.128e-13
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
                                Iterations  =   3
                                   Total H  = 1.110126e+02
@@ -35044,24 +35034,24 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
    OH-             1.063e-07   9.713e-08    -6.973    -7.013    -0.039     (0)  
    H2O             5.556e+01   9.980e-01     1.745    -0.001     0.000     18.07
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -125.074  -125.073     0.001     (0)  
+   CH4             0.000e+00   0.000e+00  -124.700  -124.699     0.001     (0)  
 C(4)          5.840e-03
    HCO3-           4.704e-03   4.303e-03    -2.328    -2.366    -0.039     (0)  
    CO2             9.958e-04   9.975e-04    -3.002    -3.001     0.001     (0)  
    CaHCO3+         9.933e-05   9.111e-05    -4.003    -4.040    -0.037     (0)  
-   HCO2[18O]-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    HCO[18O]O-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
+   HCO2[18O]-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    HC[18O]O2-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    CaCO3           5.461e-06   5.470e-06    -5.263    -5.262     0.001     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CO3-2           2.801e-06   1.962e-06    -5.553    -5.707    -0.155     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaCO2[18O]      3.269e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
+   HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HCO[18O]2-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HC[18O]2O-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
-   HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    CO2[18O]-2      1.677e-08   1.175e-08    -7.776    -7.930    -0.155     (0)  
 Ca            2.451e-03
    Ca+2            2.345e-03   1.659e-03    -2.630    -2.780    -0.150     (0)  
@@ -35069,23 +35059,23 @@ Ca            2.451e-03
    CaCO3           5.461e-06   5.470e-06    -5.263    -5.262     0.001     (0)  
    CaH[13C]O3+     1.106e-06   1.014e-06    -5.956    -5.994    -0.037     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    Ca[13C]O3       6.071e-08   6.081e-08    -7.217    -7.216     0.001     (0)  
    CaCO2[18O]      3.269e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-H(0)          3.422e-40
-   H2              1.711e-40   1.714e-40   -39.767   -39.766     0.001     (0)  
-O(0)          2.834e-13
-   O2              1.411e-13   1.414e-13   -12.850   -12.850     0.001     (0)  
-   O[18O]          5.631e-16   5.641e-16   -15.249   -15.249     0.001     (0)  
+H(0)          4.245e-40
+   H2              2.122e-40   2.126e-40   -39.673   -39.672     0.001     (0)  
+O(0)          1.842e-13
+   O2              9.173e-14   9.188e-14   -13.038   -13.037     0.001     (0)  
+   O[18O]          3.660e-16   3.666e-16   -15.436   -15.436     0.001     (0)  
 [13C](-4)     0.000e+00
-   [13C]H4         0.000e+00   0.000e+00  -127.031  -127.030     0.001     (0)  
+   [13C]H4         0.000e+00   0.000e+00  -126.657  -126.656     0.001     (0)  
 [13C](4)      6.492e-05
    H[13C]O3-       5.237e-05   4.791e-05    -4.281    -4.320    -0.039     (0)  
    [13C]O2         1.099e-05   1.101e-05    -4.959    -4.958     0.001     (0)  
    CaH[13C]O3+     1.106e-06   1.014e-06    -5.956    -5.994    -0.037     (0)  
-   H[13C]O2[18O]-   1.045e-07   9.559e-08    -6.981    -7.020    -0.039     (0)  
    H[13C]O[18O]O-   1.045e-07   9.559e-08    -6.981    -7.020    -0.039     (0)  
+   H[13C]O2[18O]-   1.045e-07   9.559e-08    -6.981    -7.020    -0.039     (0)  
    H[13C][18O]O2-   1.045e-07   9.559e-08    -6.981    -7.020    -0.039     (0)  
    Ca[13C]O3       6.071e-08   6.081e-08    -7.217    -7.216     0.001     (0)  
    [13C]O[18O]     4.570e-08   4.578e-08    -7.340    -7.339     0.001     (0)  
@@ -35094,56 +35084,56 @@ O(0)          2.834e-13
    CaH[13C]O[18O]O+   2.206e-09   2.024e-09    -8.656    -8.694    -0.037     (0)  
    CaH[13C][18O]O2+   2.206e-09   2.024e-09    -8.656    -8.694    -0.037     (0)  
    Ca[13C]O2[18O]   3.634e-10   3.640e-10    -9.440    -9.439     0.001     (0)  
-   H[13C]O[18O]2-   2.085e-10   1.907e-10    -9.681    -9.720    -0.039     (0)  
-   H[13C][18O]2O-   2.085e-10   1.907e-10    -9.681    -9.720    -0.039     (0)  
    H[13C][18O]O[18O]-   2.085e-10   1.907e-10    -9.681    -9.720    -0.039     (0)  
+   H[13C][18O]2O-   2.085e-10   1.907e-10    -9.681    -9.720    -0.039     (0)  
+   H[13C]O[18O]2-   2.085e-10   1.907e-10    -9.681    -9.720    -0.039     (0)  
    [13C]O2[18O]-2   1.864e-10   1.306e-10    -9.730    -9.884    -0.155     (0)  
 [14C](-4)     0.000e+00
-   [14C]H4         0.000e+00   0.000e+00  -137.699  -137.698     0.001     (0)  
+   [14C]H4         0.000e+00   0.000e+00  -137.325  -137.324     0.001     (0)  
 [14C](4)      1.405e-15
    H[14C]O3-       1.135e-15   1.038e-15   -14.945   -14.984    -0.039     (0)  
    [14C]O2         2.361e-16   2.365e-16   -15.627   -15.626     0.001     (0)  
-   CaH[14C]O3+     2.396e-17   2.198e-17   -16.620   -16.658    -0.037     (0)  
-   H[14C]O2[18O]-   2.264e-18   2.072e-18   -17.645   -17.684    -0.039     (0)  
-   H[14C]O[18O]O-   2.264e-18   2.072e-18   -17.645   -17.684    -0.039     (0)  
+   CaH[14C]O3+     2.397e-17   2.198e-17   -16.620   -16.658    -0.037     (0)  
    H[14C][18O]O2-   2.264e-18   2.072e-18   -17.645   -17.684    -0.039     (0)  
+   H[14C]O[18O]O-   2.264e-18   2.072e-18   -17.645   -17.684    -0.039     (0)  
+   H[14C]O2[18O]-   2.264e-18   2.072e-18   -17.645   -17.684    -0.039     (0)  
    Ca[14C]O3       1.314e-18   1.316e-18   -17.881   -17.881     0.001     (0)  
    [14C]O[18O]     9.820e-19   9.836e-19   -18.008   -18.007     0.001     (0)  
    [14C]O3-2       6.739e-19   4.721e-19   -18.171   -18.326    -0.155     (0)  
    CaH[14C]O2[18O]+   4.781e-20   4.386e-20   -19.320   -19.358    -0.037     (0)  
-   CaH[14C]O[18O]O+   4.781e-20   4.386e-20   -19.320   -19.358    -0.037     (0)  
    CaH[14C][18O]O2+   4.781e-20   4.386e-20   -19.320   -19.358    -0.037     (0)  
+   CaH[14C]O[18O]O+   4.781e-20   4.386e-20   -19.320   -19.358    -0.037     (0)  
    Ca[14C]O2[18O]   7.864e-21   7.877e-21   -20.104   -20.104     0.001     (0)  
-   H[14C]O[18O]2-   4.518e-21   4.133e-21   -20.345   -20.384    -0.039     (0)  
    H[14C][18O]2O-   4.518e-21   4.133e-21   -20.345   -20.384    -0.039     (0)  
    H[14C][18O]O[18O]-   4.518e-21   4.133e-21   -20.345   -20.384    -0.039     (0)  
+   H[14C]O[18O]2-   4.518e-21   4.133e-21   -20.345   -20.384    -0.039     (0)  
    [14C]O2[18O]-2   4.034e-21   2.826e-21   -20.394   -20.549    -0.155     (0)  
 [18O](-2)     1.109e-01
    H2[18O]         1.108e-01   1.991e-03    -0.955    -2.701    -1.746     (0)  
    HCO2[18O]-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    HC[18O]O2-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
+   HCO[18O]O-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-[18O](0)      5.643e-16
-   O[18O]          5.631e-16   5.641e-16   -15.249   -15.249     0.001     (0)  
-   [18O]2          5.618e-19   5.627e-19   -18.250   -18.250     0.001     (0)  
+   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+[18O](0)      3.667e-16
+   O[18O]          3.660e-16   3.666e-16   -15.436   -15.436     0.001     (0)  
+   [18O]2          3.651e-19   3.657e-19   -18.438   -18.437     0.001     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
   [13C][18O]2(g)   -8.86    -10.36   -1.50  [13C][18O]2
-  [13C]H4(g)     -124.17   -127.03   -2.86  [13C]H4
+  [13C]H4(g)     -123.80   -126.66   -2.86  [13C]H4
   [13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
   [13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
   [14C][18O]2(g)  -19.52    -21.03   -1.50  [14C][18O]2
-  [14C]H4(g)     -134.84   -137.70   -2.86  [14C]H4
+  [14C]H4(g)     -134.46   -137.32   -2.86  [14C]H4
   [14C]O2(g)      -14.16    -15.63   -1.47  [14C]O2
   [14C]O[18O](g)  -16.54    -18.33   -1.79  [14C]O[18O]
-  [18O]2(g)       -15.96    -18.25   -2.29  [18O]2
+  [18O]2(g)       -16.15    -18.44   -2.29  [18O]2
   C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
   Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
   Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
@@ -35157,14 +35147,14 @@ O(0)          2.834e-13
   CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
   CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
   Calcite          -0.01     -8.49   -8.48  CaCO3
-  CH4(g)         -122.21   -125.07   -2.86  CH4
+  CH4(g)         -121.84   -124.70   -2.86  CH4
   CO2(g)           -1.53     -3.00   -1.47  CO2
   CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-  H2(g)           -36.62    -39.77   -3.15  H2
+  H2(g)           -36.52    -39.67   -3.15  H2
   H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
   H2O(g)           -1.51     -0.00    1.51  H2O
-  O2(g)            -9.96    -12.85   -2.89  O2
-  O[18O](g)       -12.66    -15.55   -2.89  O[18O]
+  O2(g)           -10.14    -13.04   -2.89  O2
+  O[18O](g)       -12.84    -15.74   -2.89  O[18O]
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -35228,23 +35218,23 @@ Calcite                                     1.16e-02
 
      R(18O)              	 1.99519e-03	        -4.9923  permil    
      R(13C)              	 1.11181e-02	        -5.5563  permil    
-     R(14C)              	 2.33655e-13	         19.871  pmc       
+     R(14C)              	 2.33657e-13	         19.871  pmc       
      R(18O) H2O(l)       	 1.99519e-03	        -4.9939  permil    
      R(18O) OH-          	 1.92122e-03	        -41.881  permil    
      R(18O) H3O+         	 2.04132e-03	         18.014  permil    
      R(18O) O2(aq)       	 1.99519e-03	        -4.9939  permil    
      R(13C) CO2(aq)      	 1.10385e-02	        -12.673  permil    
-     R(14C) CO2(aq)      	 2.30320e-13	         19.587  pmc       
+     R(14C) CO2(aq)      	 2.30322e-13	         19.587  pmc       
      R(18O) CO2(aq)      	 2.07915e-03	          36.88  permil    
      R(18O) HCO3-        	 1.99519e-03	        -4.9939  permil    
      R(13C) HCO3-        	 1.11345e-02	        -4.0835  permil    
-     R(14C) HCO3-        	 2.34345e-13	         19.929  pmc       
+     R(14C) HCO3-        	 2.34347e-13	         19.929  pmc       
      R(18O) CO3-2        	 1.99519e-03	        -4.9939  permil    
      R(13C) CO3-2        	 1.11186e-02	        -5.5127  permil    
-     R(14C) CO3-2        	 2.33673e-13	         19.872  pmc       
+     R(14C) CO3-2        	 2.33675e-13	         19.872  pmc       
      R(18O) Calcite      	 2.05263e-03	         23.652  permil    
      R(13C) Calcite      	 1.11566e-02	        -2.1109  permil    
-     R(14C) Calcite      	 2.35275e-13	         20.008  pmc       
+     R(14C) Calcite      	 2.35276e-13	         20.008  pmc       
 
 --------------------------------Isotope Alphas---------------------------------
 
@@ -35254,12 +35244,12 @@ Calcite                                     1.16e-02
 
 Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
 Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
-Alpha 18O O2(aq)/H2O(l)                           1   -2.2243e-09             0
+Alpha 18O O2(aq)/H2O(l)                           1   -2.2419e-09             0
 Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1   -6.7724e-12             0
+Alpha 18O HCO3-/H2O(l)                            1   -2.2204e-13             0
 Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
 Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1   -1.6718e-09             0
+Alpha 18O CO3-2/H2O(l)                            1   -1.6163e-09             0
 Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
 Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
 Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
@@ -35279,14 +35269,14 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.989      Charge balance
-                                       pe  =  11.321      Adjusted to redox equilibrium
+                                       pe  =  11.262      Adjusted to redox equilibrium
                         Activity of water  =   0.998
                  Ionic strength (mol/kgw)  =   7.138e-03
                        Mass of water (kg)  =   9.971e-01
                  Total alkalinity (eq/kg)  =   4.902e-03
                        Total CO2 (mol/kg)  =   5.840e-03
                          Temperature (°C)  =  25.00
-                  Electrical balance (eq)  =   1.824e-13
+                  Electrical balance (eq)  =   3.129e-13
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
                                Iterations  =   3
                                   Total H  = 1.110126e+02
@@ -35301,14 +35291,14 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
    OH-             1.063e-07   9.713e-08    -6.973    -7.013    -0.039     (0)  
    H2O             5.556e+01   9.980e-01     1.745    -0.001     0.000     18.07
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -125.082  -125.081     0.001     (0)  
+   CH4             0.000e+00   0.000e+00  -124.606  -124.606     0.001     (0)  
 C(4)          5.840e-03
    HCO3-           4.704e-03   4.303e-03    -2.328    -2.366    -0.039     (0)  
    CO2             9.958e-04   9.975e-04    -3.002    -3.001     0.001     (0)  
    CaHCO3+         9.933e-05   9.111e-05    -4.003    -4.040    -0.037     (0)  
    HCO2[18O]-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    HC[18O]O2-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
+   HCO[18O]O-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    CaCO3           5.461e-06   5.470e-06    -5.263    -5.262     0.001     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CO3-2           2.801e-06   1.962e-06    -5.553    -5.707    -0.155     (0)  
@@ -35316,9 +35306,9 @@ C(4)          5.840e-03
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaCO2[18O]      3.269e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
+   HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HCO[18O]2-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HC[18O]2O-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
-   HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    CO2[18O]-2      1.677e-08   1.175e-08    -7.776    -7.930    -0.155     (0)  
 Ca            2.451e-03
    Ca+2            2.345e-03   1.659e-03    -2.630    -2.780    -0.150     (0)  
@@ -35326,81 +35316,81 @@ Ca            2.451e-03
    CaCO3           5.461e-06   5.470e-06    -5.263    -5.262     0.001     (0)  
    CaH[13C]O3+     1.106e-06   1.015e-06    -5.956    -5.994    -0.037     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    Ca[13C]O3       6.072e-08   6.082e-08    -7.217    -7.216     0.001     (0)  
    CaCO2[18O]      3.269e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-H(0)          3.407e-40
-   H2              1.703e-40   1.706e-40   -39.769   -39.768     0.001     (0)  
-O(0)          2.860e-13
-   O2              1.424e-13   1.426e-13   -12.846   -12.846     0.001     (0)  
-   O[18O]          5.683e-16   5.692e-16   -15.245   -15.245     0.001     (0)  
+H(0)          4.479e-40
+   H2              2.239e-40   2.243e-40   -39.650   -39.649     0.001     (0)  
+O(0)          1.654e-13
+   O2              8.238e-14   8.251e-14   -13.084   -13.083     0.001     (0)  
+   O[18O]          3.287e-16   3.293e-16   -15.483   -15.482     0.001     (0)  
 [13C](-4)     0.000e+00
-   [13C]H4         0.000e+00   0.000e+00  -127.039  -127.038     0.001     (0)  
+   [13C]H4         0.000e+00   0.000e+00  -126.563  -126.563     0.001     (0)  
 [13C](4)      6.493e-05
    H[13C]O3-       5.237e-05   4.791e-05    -4.281    -4.320    -0.039     (0)  
    [13C]O2         1.099e-05   1.101e-05    -4.959    -4.958     0.001     (0)  
    CaH[13C]O3+     1.106e-06   1.015e-06    -5.956    -5.994    -0.037     (0)  
    H[13C]O2[18O]-   1.045e-07   9.560e-08    -6.981    -7.020    -0.039     (0)  
-   H[13C]O[18O]O-   1.045e-07   9.560e-08    -6.981    -7.020    -0.039     (0)  
    H[13C][18O]O2-   1.045e-07   9.560e-08    -6.981    -7.020    -0.039     (0)  
+   H[13C]O[18O]O-   1.045e-07   9.560e-08    -6.981    -7.020    -0.039     (0)  
    Ca[13C]O3       6.072e-08   6.082e-08    -7.217    -7.216     0.001     (0)  
    [13C]O[18O]     4.571e-08   4.579e-08    -7.340    -7.339     0.001     (0)  
    [13C]O3-2       3.115e-08   2.182e-08    -7.507    -7.661    -0.155     (0)  
-   CaH[13C]O2[18O]+   2.207e-09   2.024e-09    -8.656    -8.694    -0.037     (0)  
    CaH[13C]O[18O]O+   2.207e-09   2.024e-09    -8.656    -8.694    -0.037     (0)  
    CaH[13C][18O]O2+   2.207e-09   2.024e-09    -8.656    -8.694    -0.037     (0)  
+   CaH[13C]O2[18O]+   2.207e-09   2.024e-09    -8.656    -8.694    -0.037     (0)  
    Ca[13C]O2[18O]   3.634e-10   3.640e-10    -9.440    -9.439     0.001     (0)  
-   H[13C]O[18O]2-   2.085e-10   1.907e-10    -9.681    -9.720    -0.039     (0)  
-   H[13C][18O]2O-   2.085e-10   1.907e-10    -9.681    -9.720    -0.039     (0)  
    H[13C][18O]O[18O]-   2.085e-10   1.907e-10    -9.681    -9.720    -0.039     (0)  
+   H[13C][18O]2O-   2.085e-10   1.907e-10    -9.681    -9.720    -0.039     (0)  
+   H[13C]O[18O]2-   2.085e-10   1.907e-10    -9.681    -9.720    -0.039     (0)  
    [13C]O2[18O]-2   1.864e-10   1.306e-10    -9.729    -9.884    -0.155     (0)  
 [14C](-4)     0.000e+00
-   [14C]H4         0.000e+00   0.000e+00  -137.719  -137.719     0.001     (0)  
+   [14C]H4         0.000e+00   0.000e+00  -137.244  -137.243     0.001     (0)  
 [14C](4)      1.365e-15
    H[14C]O3-       1.102e-15   1.008e-15   -14.958   -14.996    -0.039     (0)  
    [14C]O2         2.294e-16   2.297e-16   -15.639   -15.639     0.001     (0)  
    CaH[14C]O3+     2.328e-17   2.135e-17   -16.633   -16.671    -0.037     (0)  
-   H[14C]O2[18O]-   2.199e-18   2.012e-18   -17.658   -17.696    -0.039     (0)  
-   H[14C]O[18O]O-   2.199e-18   2.012e-18   -17.658   -17.696    -0.039     (0)  
    H[14C][18O]O2-   2.199e-18   2.012e-18   -17.658   -17.696    -0.039     (0)  
+   H[14C]O[18O]O-   2.199e-18   2.012e-18   -17.658   -17.696    -0.039     (0)  
+   H[14C]O2[18O]-   2.199e-18   2.012e-18   -17.658   -17.696    -0.039     (0)  
    Ca[14C]O3       1.276e-18   1.278e-18   -17.894   -17.893     0.001     (0)  
-   [14C]O[18O]     9.537e-19   9.553e-19   -18.021   -18.020     0.001     (0)  
+   [14C]O[18O]     9.538e-19   9.553e-19   -18.021   -18.020     0.001     (0)  
    [14C]O3-2       6.546e-19   4.586e-19   -18.184   -18.339    -0.155     (0)  
    CaH[14C]O2[18O]+   4.644e-20   4.260e-20   -19.333   -19.371    -0.037     (0)  
-   CaH[14C]O[18O]O+   4.644e-20   4.260e-20   -19.333   -19.371    -0.037     (0)  
    CaH[14C][18O]O2+   4.644e-20   4.260e-20   -19.333   -19.371    -0.037     (0)  
+   CaH[14C]O[18O]O+   4.644e-20   4.260e-20   -19.333   -19.371    -0.037     (0)  
    Ca[14C]O2[18O]   7.638e-21   7.650e-21   -20.117   -20.116     0.001     (0)  
+   H[14C][18O]O[18O]-   4.388e-21   4.014e-21   -20.358   -20.396    -0.039     (0)  
    H[14C]O[18O]2-   4.388e-21   4.014e-21   -20.358   -20.396    -0.039     (0)  
    H[14C][18O]2O-   4.388e-21   4.014e-21   -20.358   -20.396    -0.039     (0)  
-   H[14C][18O]O[18O]-   4.388e-21   4.014e-21   -20.358   -20.396    -0.039     (0)  
    [14C]O2[18O]-2   3.918e-21   2.745e-21   -20.407   -20.561    -0.155     (0)  
 [18O](-2)     1.109e-01
    H2[18O]         1.108e-01   1.991e-03    -0.955    -2.701    -1.746     (0)  
    HCO2[18O]-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    HC[18O]O2-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
+   HCO[18O]O-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-[18O](0)      5.694e-16
-   O[18O]          5.683e-16   5.692e-16   -15.245   -15.245     0.001     (0)  
-   [18O]2          5.669e-19   5.678e-19   -18.247   -18.246     0.001     (0)  
+[18O](0)      3.294e-16
+   O[18O]          3.287e-16   3.293e-16   -15.483   -15.482     0.001     (0)  
+   [18O]2          3.279e-19   3.285e-19   -18.484   -18.484     0.001     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
   [13C][18O]2(g)   -8.86    -10.36   -1.50  [13C][18O]2
-  [13C]H4(g)     -124.18   -127.04   -2.86  [13C]H4
+  [13C]H4(g)     -123.70   -126.56   -2.86  [13C]H4
   [13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
   [13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
   [14C][18O]2(g)  -19.54    -21.04   -1.50  [14C][18O]2
-  [14C]H4(g)     -134.86   -137.72   -2.86  [14C]H4
+  [14C]H4(g)     -134.38   -137.24   -2.86  [14C]H4
   [14C]O2(g)      -14.17    -15.64   -1.47  [14C]O2
   [14C]O[18O](g)  -16.55    -18.34   -1.79  [14C]O[18O]
-  [18O]2(g)       -15.96    -18.25   -2.29  [18O]2
+  [18O]2(g)       -16.19    -18.48   -2.29  [18O]2
   C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
   Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
   Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
@@ -35414,14 +35404,14 @@ O(0)          2.860e-13
   CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
   CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
   Calcite          -0.01     -8.49   -8.48  CaCO3
-  CH4(g)         -122.22   -125.08   -2.86  CH4
+  CH4(g)         -121.75   -124.61   -2.86  CH4
   CO2(g)           -1.53     -3.00   -1.47  CO2
   CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-  H2(g)           -36.62    -39.77   -3.15  H2
+  H2(g)           -36.50    -39.65   -3.15  H2
   H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
   H2O(g)           -1.51     -0.00    1.51  H2O
-  O2(g)            -9.95    -12.85   -2.89  O2
-  O[18O](g)       -12.65    -15.55   -2.89  O[18O]
+  O2(g)           -10.19    -13.08   -2.89  O2
+  O[18O](g)       -12.89    -15.78   -2.89  O[18O]
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -35485,23 +35475,23 @@ Calcite                                     1.21e-02
 
      R(18O)              	 1.99519e-03	        -4.9922  permil    
      R(13C)              	 1.11194e-02	          -5.44  permil    
-     R(14C)              	 2.27130e-13	         19.316  pmc       
+     R(14C)              	 2.27132e-13	         19.316  pmc       
      R(18O) H2O(l)       	 1.99519e-03	        -4.9937  permil    
      R(18O) OH-          	 1.92122e-03	        -41.881  permil    
      R(18O) H3O+         	 2.04132e-03	         18.014  permil    
      R(18O) O2(aq)       	 1.99519e-03	        -4.9937  permil    
      R(13C) CO2(aq)      	 1.10398e-02	        -12.558  permil    
-     R(14C) CO2(aq)      	 2.23888e-13	          19.04  pmc       
+     R(14C) CO2(aq)      	 2.23890e-13	          19.04  pmc       
      R(18O) CO2(aq)      	 2.07915e-03	          36.88  permil    
      R(18O) HCO3-        	 1.99519e-03	        -4.9937  permil    
      R(13C) HCO3-        	 1.11358e-02	         -3.967  permil    
-     R(14C) HCO3-        	 2.27801e-13	         19.373  pmc       
+     R(14C) HCO3-        	 2.27802e-13	         19.373  pmc       
      R(18O) CO3-2        	 1.99519e-03	        -4.9937  permil    
      R(13C) CO3-2        	 1.11199e-02	        -5.3964  permil    
-     R(14C) CO3-2        	 2.27148e-13	         19.317  pmc       
+     R(14C) CO3-2        	 2.27149e-13	         19.317  pmc       
      R(18O) Calcite      	 2.05263e-03	         23.653  permil    
      R(13C) Calcite      	 1.11579e-02	        -1.9942  permil    
-     R(14C) Calcite      	 2.28704e-13	          19.45  pmc       
+     R(14C) Calcite      	 2.28706e-13	          19.45  pmc       
 
 --------------------------------Isotope Alphas---------------------------------
 
@@ -35511,12 +35501,12 @@ Calcite                                     1.21e-02
 
 Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
 Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
-Alpha 18O O2(aq)/H2O(l)                           1    -2.253e-09             0
+Alpha 18O O2(aq)/H2O(l)                           1   -2.2723e-09             0
 Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1   -2.9976e-12             0
+Alpha 18O HCO3-/H2O(l)                            1   -2.4425e-12             0
 Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
 Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1   -1.6643e-09             0
+Alpha 18O CO3-2/H2O(l)                            1   -1.6119e-09             0
 Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
 Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
 Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
@@ -35536,14 +35526,14 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.989      Charge balance
-                                       pe  =  11.317      Adjusted to redox equilibrium
+                                       pe  =  11.260      Adjusted to redox equilibrium
                         Activity of water  =   0.998
                  Ionic strength (mol/kgw)  =   7.138e-03
                        Mass of water (kg)  =   9.971e-01
                  Total alkalinity (eq/kg)  =   4.902e-03
                        Total CO2 (mol/kg)  =   5.840e-03
                          Temperature (°C)  =  25.00
-                  Electrical balance (eq)  =   1.824e-13
+                  Electrical balance (eq)  =   3.128e-13
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
                                Iterations  =   3
                                   Total H  = 1.110126e+02
@@ -35558,24 +35548,24 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
    OH-             1.063e-07   9.713e-08    -6.973    -7.013    -0.039     (0)  
    H2O             5.556e+01   9.980e-01     1.745    -0.001     0.000     18.07
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -125.049  -125.049     0.001     (0)  
+   CH4             0.000e+00   0.000e+00  -124.589  -124.588     0.001     (0)  
 C(4)          5.840e-03
    HCO3-           4.704e-03   4.303e-03    -2.328    -2.366    -0.039     (0)  
    CO2             9.958e-04   9.975e-04    -3.002    -3.001     0.001     (0)  
    CaHCO3+         9.933e-05   9.111e-05    -4.003    -4.040    -0.037     (0)  
-   HCO2[18O]-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    HC[18O]O2-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
+   HCO[18O]O-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
+   HCO2[18O]-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    CaCO3           5.461e-06   5.470e-06    -5.263    -5.262     0.001     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CO3-2           2.801e-06   1.962e-06    -5.553    -5.707    -0.155     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaCO2[18O]      3.269e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
+   HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HCO[18O]2-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HC[18O]2O-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
-   HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    CO2[18O]-2      1.677e-08   1.175e-08    -7.776    -7.930    -0.155     (0)  
 Ca            2.451e-03
    Ca+2            2.345e-03   1.659e-03    -2.630    -2.780    -0.150     (0)  
@@ -35583,50 +35573,50 @@ Ca            2.451e-03
    CaCO3           5.461e-06   5.470e-06    -5.263    -5.262     0.001     (0)  
    CaH[13C]O3+     1.106e-06   1.015e-06    -5.956    -5.994    -0.037     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    Ca[13C]O3       6.072e-08   6.082e-08    -7.217    -7.216     0.001     (0)  
    CaCO2[18O]      3.269e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-H(0)          3.471e-40
-   H2              1.735e-40   1.738e-40   -39.761   -39.760     0.001     (0)  
-O(0)          2.755e-13
-   O2              1.372e-13   1.374e-13   -12.863   -12.862     0.001     (0)  
-   O[18O]          5.474e-16   5.483e-16   -15.262   -15.261     0.001     (0)  
+H(0)          4.525e-40
+   H2              2.262e-40   2.266e-40   -39.645   -39.645     0.001     (0)  
+O(0)          1.621e-13
+   O2              8.072e-14   8.085e-14   -13.093   -13.092     0.001     (0)  
+   O[18O]          3.221e-16   3.226e-16   -15.492   -15.491     0.001     (0)  
 [13C](-4)     0.000e+00
-   [13C]H4         0.000e+00   0.000e+00  -127.006  -127.006     0.001     (0)  
+   [13C]H4         0.000e+00   0.000e+00  -126.546  -126.545     0.001     (0)  
 [13C](4)      6.494e-05
    H[13C]O3-       5.238e-05   4.792e-05    -4.281    -4.319    -0.039     (0)  
    [13C]O2         1.099e-05   1.101e-05    -4.959    -4.958     0.001     (0)  
    CaH[13C]O3+     1.106e-06   1.015e-06    -5.956    -5.994    -0.037     (0)  
-   H[13C]O2[18O]-   1.045e-07   9.561e-08    -6.981    -7.020    -0.039     (0)  
-   H[13C]O[18O]O-   1.045e-07   9.561e-08    -6.981    -7.020    -0.039     (0)  
    H[13C][18O]O2-   1.045e-07   9.561e-08    -6.981    -7.020    -0.039     (0)  
+   H[13C]O[18O]O-   1.045e-07   9.561e-08    -6.981    -7.020    -0.039     (0)  
+   H[13C]O2[18O]-   1.045e-07   9.561e-08    -6.981    -7.020    -0.039     (0)  
    Ca[13C]O3       6.072e-08   6.082e-08    -7.217    -7.216     0.001     (0)  
    [13C]O[18O]     4.572e-08   4.579e-08    -7.340    -7.339     0.001     (0)  
    [13C]O3-2       3.115e-08   2.182e-08    -7.507    -7.661    -0.155     (0)  
+   CaH[13C][18O]O2+   2.207e-09   2.024e-09    -8.656    -8.694    -0.037     (0)  
    CaH[13C]O2[18O]+   2.207e-09   2.024e-09    -8.656    -8.694    -0.037     (0)  
    CaH[13C]O[18O]O+   2.207e-09   2.024e-09    -8.656    -8.694    -0.037     (0)  
-   CaH[13C][18O]O2+   2.207e-09   2.024e-09    -8.656    -8.694    -0.037     (0)  
    Ca[13C]O2[18O]   3.635e-10   3.641e-10    -9.440    -9.439     0.001     (0)  
-   H[13C]O[18O]2-   2.085e-10   1.908e-10    -9.681    -9.720    -0.039     (0)  
-   H[13C][18O]2O-   2.085e-10   1.908e-10    -9.681    -9.720    -0.039     (0)  
    H[13C][18O]O[18O]-   2.085e-10   1.908e-10    -9.681    -9.720    -0.039     (0)  
+   H[13C][18O]2O-   2.085e-10   1.908e-10    -9.681    -9.720    -0.039     (0)  
+   H[13C]O[18O]2-   2.085e-10   1.908e-10    -9.681    -9.720    -0.039     (0)  
    [13C]O2[18O]-2   1.864e-10   1.306e-10    -9.729    -9.884    -0.155     (0)  
 [14C](-4)     0.000e+00
-   [14C]H4         0.000e+00   0.000e+00  -137.699  -137.699     0.001     (0)  
+   [14C]H4         0.000e+00   0.000e+00  -137.239  -137.238     0.001     (0)  
 [14C](4)      1.326e-15
    H[14C]O3-       1.071e-15   9.803e-16   -14.970   -15.009    -0.039     (0)  
    [14C]O2         2.230e-16   2.233e-16   -15.652   -15.651     0.001     (0)  
    CaH[14C]O3+     2.263e-17   2.076e-17   -16.645   -16.683    -0.037     (0)  
-   H[14C]O2[18O]-   2.138e-18   1.956e-18   -17.670   -17.709    -0.039     (0)  
-   H[14C]O[18O]O-   2.138e-18   1.956e-18   -17.670   -17.709    -0.039     (0)  
    H[14C][18O]O2-   2.138e-18   1.956e-18   -17.670   -17.709    -0.039     (0)  
+   H[14C]O[18O]O-   2.138e-18   1.956e-18   -17.670   -17.709    -0.039     (0)  
+   H[14C]O2[18O]-   2.138e-18   1.956e-18   -17.670   -17.709    -0.039     (0)  
    Ca[14C]O3       1.240e-18   1.242e-18   -17.906   -17.906     0.001     (0)  
    [14C]O[18O]     9.271e-19   9.286e-19   -18.033   -18.032     0.001     (0)  
    [14C]O3-2       6.363e-19   4.458e-19   -18.196   -18.351    -0.155     (0)  
    CaH[14C]O2[18O]+   4.514e-20   4.141e-20   -19.345   -19.383    -0.037     (0)  
-   CaH[14C]O[18O]O+   4.514e-20   4.141e-20   -19.345   -19.383    -0.037     (0)  
    CaH[14C][18O]O2+   4.514e-20   4.141e-20   -19.345   -19.383    -0.037     (0)  
+   CaH[14C]O[18O]O+   4.514e-20   4.141e-20   -19.345   -19.383    -0.037     (0)  
    Ca[14C]O2[18O]   7.424e-21   7.437e-21   -20.129   -20.129     0.001     (0)  
    H[14C]O[18O]2-   4.265e-21   3.902e-21   -20.370   -20.409    -0.039     (0)  
    H[14C][18O]2O-   4.265e-21   3.902e-21   -20.370   -20.409    -0.039     (0)  
@@ -35635,29 +35625,29 @@ O(0)          2.755e-13
 [18O](-2)     1.109e-01
    H2[18O]         1.108e-01   1.991e-03    -0.955    -2.701    -1.746     (0)  
    HCO2[18O]-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    HC[18O]O2-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
+   HCO[18O]O-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-[18O](0)      5.485e-16
-   O[18O]          5.474e-16   5.483e-16   -15.262   -15.261     0.001     (0)  
-   [18O]2          5.461e-19   5.470e-19   -18.263   -18.262     0.001     (0)  
+   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+[18O](0)      3.228e-16
+   O[18O]          3.221e-16   3.226e-16   -15.492   -15.491     0.001     (0)  
+   [18O]2          3.213e-19   3.219e-19   -18.493   -18.492     0.001     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
   [13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
-  [13C]H4(g)     -124.15   -127.01   -2.86  [13C]H4
+  [13C]H4(g)     -123.69   -126.55   -2.86  [13C]H4
   [13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
   [13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
   [14C][18O]2(g)  -19.55    -21.05   -1.50  [14C][18O]2
-  [14C]H4(g)     -134.84   -137.70   -2.86  [14C]H4
+  [14C]H4(g)     -134.38   -137.24   -2.86  [14C]H4
   [14C]O2(g)      -14.18    -15.65   -1.47  [14C]O2
   [14C]O[18O](g)  -16.56    -18.35   -1.79  [14C]O[18O]
-  [18O]2(g)       -15.97    -18.26   -2.29  [18O]2
+  [18O]2(g)       -16.20    -18.49   -2.29  [18O]2
   C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
   Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
   Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
@@ -35671,14 +35661,14 @@ O(0)          2.755e-13
   CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
   CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
   Calcite          -0.01     -8.49   -8.48  CaCO3
-  CH4(g)         -122.19   -125.05   -2.86  CH4
+  CH4(g)         -121.73   -124.59   -2.86  CH4
   CO2(g)           -1.53     -3.00   -1.47  CO2
   CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-  H2(g)           -36.61    -39.76   -3.15  H2
+  H2(g)           -36.49    -39.64   -3.15  H2
   H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
   H2O(g)           -1.51     -0.00    1.51  H2O
-  O2(g)            -9.97    -12.86   -2.89  O2
-  O[18O](g)       -12.67    -15.56   -2.89  O[18O]
+  O2(g)           -10.20    -13.09   -2.89  O2
+  O[18O](g)       -12.90    -15.79   -2.89  O[18O]
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -35742,23 +35732,23 @@ Calcite                                     1.26e-02
 
      R(18O)              	 1.99519e-03	        -4.9921  permil    
      R(13C)              	 1.11206e-02	        -5.3301  permil    
-     R(14C)              	 2.20960e-13	         18.791  pmc       
+     R(14C)              	 2.20961e-13	         18.791  pmc       
      R(18O) H2O(l)       	 1.99519e-03	        -4.9936  permil    
      R(18O) OH-          	 1.92122e-03	        -41.881  permil    
      R(18O) H3O+         	 2.04132e-03	         18.014  permil    
      R(18O) O2(aq)       	 1.99519e-03	        -4.9936  permil    
      R(13C) CO2(aq)      	 1.10410e-02	        -12.448  permil    
-     R(14C) CO2(aq)      	 2.17806e-13	         18.523  pmc       
+     R(14C) CO2(aq)      	 2.17807e-13	         18.523  pmc       
      R(18O) CO2(aq)      	 2.07915e-03	          36.88  permil    
      R(18O) HCO3-        	 1.99519e-03	        -4.9936  permil    
      R(13C) HCO3-        	 1.11371e-02	        -3.8569  permil    
-     R(14C) HCO3-        	 2.21612e-13	         18.846  pmc       
+     R(14C) HCO3-        	 2.21614e-13	         18.846  pmc       
      R(18O) CO3-2        	 1.99519e-03	        -4.9936  permil    
      R(13C) CO3-2        	 1.11211e-02	        -5.2865  permil    
-     R(14C) CO3-2        	 2.20977e-13	         18.792  pmc       
+     R(14C) CO3-2        	 2.20978e-13	         18.792  pmc       
      R(18O) Calcite      	 2.05263e-03	         23.653  permil    
      R(13C) Calcite      	 1.11591e-02	        -1.8839  permil    
-     R(14C) Calcite      	 2.22491e-13	         18.921  pmc       
+     R(14C) Calcite      	 2.22492e-13	         18.921  pmc       
 
 --------------------------------Isotope Alphas---------------------------------
 
@@ -35768,12 +35758,12 @@ Calcite                                     1.26e-02
 
 Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
 Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
-Alpha 18O O2(aq)/H2O(l)                           1   -2.2486e-09             0
+Alpha 18O O2(aq)/H2O(l)                           1   -2.2669e-09             0
 Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1    1.7764e-12             0
+Alpha 18O HCO3-/H2O(l)                            1    -4.996e-12             0
 Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
 Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1   -1.6257e-09             0
+Alpha 18O CO3-2/H2O(l)                            1   -1.7769e-09             0
 Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
 Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
 Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
@@ -35793,14 +35783,14 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.989      Charge balance
-                                       pe  =  11.301      Adjusted to redox equilibrium
+                                       pe  =  11.258      Adjusted to redox equilibrium
                         Activity of water  =   0.998
                  Ionic strength (mol/kgw)  =   7.138e-03
                        Mass of water (kg)  =   9.971e-01
                  Total alkalinity (eq/kg)  =   4.902e-03
                        Total CO2 (mol/kg)  =   5.840e-03
                          Temperature (°C)  =  25.00
-                  Electrical balance (eq)  =   1.824e-13
+                  Electrical balance (eq)  =   3.128e-13
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
                                Iterations  =   3
                                   Total H  = 1.110126e+02
@@ -35815,13 +35805,13 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
    OH-             1.063e-07   9.713e-08    -6.973    -7.013    -0.039     (0)  
    H2O             5.556e+01   9.980e-01     1.745    -0.001     0.000     18.07
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -124.919  -124.918     0.001     (0)  
+   CH4             0.000e+00   0.000e+00  -124.573  -124.572     0.001     (0)  
 C(4)          5.840e-03
    HCO3-           4.704e-03   4.303e-03    -2.328    -2.366    -0.039     (0)  
    CO2             9.958e-04   9.975e-04    -3.002    -3.001     0.001     (0)  
    CaHCO3+         9.933e-05   9.111e-05    -4.003    -4.040    -0.037     (0)  
-   HCO2[18O]-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    HCO[18O]O-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
+   HCO2[18O]-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    HC[18O]O2-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    CaCO3           5.461e-06   5.470e-06    -5.263    -5.262     0.001     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
@@ -35830,9 +35820,9 @@ C(4)          5.840e-03
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaCO2[18O]      3.269e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
+   HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HCO[18O]2-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HC[18O]2O-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
-   HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    CO2[18O]-2      1.677e-08   1.175e-08    -7.776    -7.930    -0.155     (0)  
 Ca            2.451e-03
    Ca+2            2.345e-03   1.659e-03    -2.630    -2.780    -0.150     (0)  
@@ -35840,23 +35830,23 @@ Ca            2.451e-03
    CaCO3           5.461e-06   5.470e-06    -5.263    -5.262     0.001     (0)  
    CaH[13C]O3+     1.106e-06   1.015e-06    -5.956    -5.994    -0.037     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    Ca[13C]O3       6.073e-08   6.083e-08    -7.217    -7.216     0.001     (0)  
    CaCO2[18O]      3.269e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-H(0)          3.742e-40
-   H2              1.871e-40   1.874e-40   -39.728   -39.727     0.001     (0)  
-O(0)          2.370e-13
-   O2              1.180e-13   1.182e-13   -12.928   -12.927     0.001     (0)  
-   O[18O]          4.710e-16   4.718e-16   -15.327   -15.326     0.001     (0)  
+H(0)          4.565e-40
+   H2              2.283e-40   2.286e-40   -39.642   -39.641     0.001     (0)  
+O(0)          1.592e-13
+   O2              7.929e-14   7.942e-14   -13.101   -13.100     0.001     (0)  
+   O[18O]          3.164e-16   3.169e-16   -15.500   -15.499     0.001     (0)  
 [13C](-4)     0.000e+00
-   [13C]H4         0.000e+00   0.000e+00  -126.876  -126.875     0.001     (0)  
+   [13C]H4         0.000e+00   0.000e+00  -126.530  -126.529     0.001     (0)  
 [13C](4)      6.494e-05
    H[13C]O3-       5.238e-05   4.793e-05    -4.281    -4.319    -0.039     (0)  
    [13C]O2         1.099e-05   1.101e-05    -4.959    -4.958     0.001     (0)  
    CaH[13C]O3+     1.106e-06   1.015e-06    -5.956    -5.994    -0.037     (0)  
-   H[13C]O2[18O]-   1.045e-07   9.562e-08    -6.981    -7.019    -0.039     (0)  
    H[13C]O[18O]O-   1.045e-07   9.562e-08    -6.981    -7.019    -0.039     (0)  
+   H[13C]O2[18O]-   1.045e-07   9.562e-08    -6.981    -7.019    -0.039     (0)  
    H[13C][18O]O2-   1.045e-07   9.562e-08    -6.981    -7.019    -0.039     (0)  
    Ca[13C]O3       6.073e-08   6.083e-08    -7.217    -7.216     0.001     (0)  
    [13C]O[18O]     4.572e-08   4.580e-08    -7.340    -7.339     0.001     (0)  
@@ -35865,56 +35855,56 @@ O(0)          2.370e-13
    CaH[13C]O[18O]O+   2.207e-09   2.025e-09    -8.656    -8.694    -0.037     (0)  
    CaH[13C][18O]O2+   2.207e-09   2.025e-09    -8.656    -8.694    -0.037     (0)  
    Ca[13C]O2[18O]   3.635e-10   3.641e-10    -9.439    -9.439     0.001     (0)  
-   H[13C]O[18O]2-   2.085e-10   1.908e-10    -9.681    -9.719    -0.039     (0)  
-   H[13C][18O]2O-   2.085e-10   1.908e-10    -9.681    -9.719    -0.039     (0)  
    H[13C][18O]O[18O]-   2.085e-10   1.908e-10    -9.681    -9.719    -0.039     (0)  
+   H[13C][18O]2O-   2.085e-10   1.908e-10    -9.681    -9.719    -0.039     (0)  
+   H[13C]O[18O]2-   2.085e-10   1.908e-10    -9.681    -9.719    -0.039     (0)  
    [13C]O2[18O]-2   1.865e-10   1.306e-10    -9.729    -9.884    -0.155     (0)  
 [14C](-4)     0.000e+00
-   [14C]H4         0.000e+00   0.000e+00  -137.581  -137.580     0.001     (0)  
+   [14C]H4         0.000e+00   0.000e+00  -137.235  -137.234     0.001     (0)  
 [14C](4)      1.290e-15
    H[14C]O3-       1.042e-15   9.536e-16   -14.982   -15.021    -0.039     (0)  
    [14C]O2         2.169e-16   2.173e-16   -15.664   -15.663     0.001     (0)  
    CaH[14C]O3+     2.201e-17   2.019e-17   -16.657   -16.695    -0.037     (0)  
-   H[14C]O2[18O]-   2.080e-18   1.903e-18   -17.682   -17.721    -0.039     (0)  
-   H[14C]O[18O]O-   2.080e-18   1.903e-18   -17.682   -17.721    -0.039     (0)  
    H[14C][18O]O2-   2.080e-18   1.903e-18   -17.682   -17.721    -0.039     (0)  
+   H[14C]O[18O]O-   2.080e-18   1.903e-18   -17.682   -17.721    -0.039     (0)  
+   H[14C]O2[18O]-   2.080e-18   1.903e-18   -17.682   -17.721    -0.039     (0)  
    Ca[14C]O3       1.207e-18   1.209e-18   -17.918   -17.918     0.001     (0)  
    [14C]O[18O]     9.019e-19   9.034e-19   -18.045   -18.044     0.001     (0)  
    [14C]O3-2       6.190e-19   4.336e-19   -18.208   -18.363    -0.155     (0)  
    CaH[14C]O2[18O]+   4.392e-20   4.029e-20   -19.357   -19.395    -0.037     (0)  
-   CaH[14C]O[18O]O+   4.392e-20   4.029e-20   -19.357   -19.395    -0.037     (0)  
    CaH[14C][18O]O2+   4.392e-20   4.029e-20   -19.357   -19.395    -0.037     (0)  
+   CaH[14C]O[18O]O+   4.392e-20   4.029e-20   -19.357   -19.395    -0.037     (0)  
    Ca[14C]O2[18O]   7.223e-21   7.235e-21   -20.141   -20.141     0.001     (0)  
-   H[14C]O[18O]2-   4.149e-21   3.796e-21   -20.382   -20.421    -0.039     (0)  
    H[14C][18O]2O-   4.149e-21   3.796e-21   -20.382   -20.421    -0.039     (0)  
    H[14C][18O]O[18O]-   4.149e-21   3.796e-21   -20.382   -20.421    -0.039     (0)  
+   H[14C]O[18O]2-   4.149e-21   3.796e-21   -20.382   -20.421    -0.039     (0)  
    [14C]O2[18O]-2   3.705e-21   2.596e-21   -20.431   -20.586    -0.155     (0)  
 [18O](-2)     1.109e-01
    H2[18O]         1.108e-01   1.991e-03    -0.955    -2.701    -1.746     (0)  
    HCO2[18O]-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    HC[18O]O2-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
+   HCO[18O]O-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-[18O](0)      4.719e-16
-   O[18O]          4.710e-16   4.718e-16   -15.327   -15.326     0.001     (0)  
-   [18O]2          4.699e-19   4.706e-19   -18.328   -18.327     0.001     (0)  
+[18O](0)      3.170e-16
+   O[18O]          3.164e-16   3.169e-16   -15.500   -15.499     0.001     (0)  
+   [18O]2          3.156e-19   3.162e-19   -18.501   -18.500     0.001     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
   [13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
-  [13C]H4(g)     -124.02   -126.88   -2.86  [13C]H4
+  [13C]H4(g)     -123.67   -126.53   -2.86  [13C]H4
   [13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
   [13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
   [14C][18O]2(g)  -19.56    -21.06   -1.50  [14C][18O]2
-  [14C]H4(g)     -134.72   -137.58   -2.86  [14C]H4
+  [14C]H4(g)     -134.37   -137.23   -2.86  [14C]H4
   [14C]O2(g)      -14.19    -15.66   -1.47  [14C]O2
   [14C]O[18O](g)  -16.58    -18.36   -1.79  [14C]O[18O]
-  [18O]2(g)       -16.04    -18.33   -2.29  [18O]2
+  [18O]2(g)       -16.21    -18.50   -2.29  [18O]2
   C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
   Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
   Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
@@ -35928,14 +35918,14 @@ O(0)          2.370e-13
   CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
   CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
   Calcite          -0.01     -8.49   -8.48  CaCO3
-  CH4(g)         -122.06   -124.92   -2.86  CH4
+  CH4(g)         -121.71   -124.57   -2.86  CH4
   CO2(g)           -1.53     -3.00   -1.47  CO2
   CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-  H2(g)           -36.58    -39.73   -3.15  H2
+  H2(g)           -36.49    -39.64   -3.15  H2
   H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
   H2O(g)           -1.51     -0.00    1.51  H2O
-  O2(g)           -10.03    -12.93   -2.89  O2
-  O[18O](g)       -12.73    -15.63   -2.89  O[18O]
+  O2(g)           -10.21    -13.10   -2.89  O2
+  O[18O](g)       -12.91    -15.80   -2.89  O[18O]
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -35999,23 +35989,23 @@ Calcite                                     1.31e-02
 
      R(18O)              	 1.99519e-03	        -4.9919  permil    
      R(13C)              	 1.11218e-02	        -5.2259  permil    
-     R(14C)              	 2.15115e-13	         18.294  pmc       
+     R(14C)              	 2.15117e-13	         18.294  pmc       
      R(18O) H2O(l)       	 1.99519e-03	        -4.9934  permil    
      R(18O) OH-          	 1.92122e-03	        -41.881  permil    
      R(18O) H3O+         	 2.04132e-03	         18.014  permil    
      R(18O) O2(aq)       	 1.99519e-03	        -4.9934  permil    
      R(13C) CO2(aq)      	 1.10422e-02	        -12.345  permil    
-     R(14C) CO2(aq)      	 2.12045e-13	         18.033  pmc       
+     R(14C) CO2(aq)      	 2.12047e-13	         18.033  pmc       
      R(18O) CO2(aq)      	 2.07915e-03	          36.88  permil    
      R(18O) HCO3-        	 1.99519e-03	        -4.9934  permil    
      R(13C) HCO3-        	 1.11382e-02	        -3.7526  permil    
-     R(14C) HCO3-        	 2.15751e-13	         18.348  pmc       
+     R(14C) HCO3-        	 2.15752e-13	         18.348  pmc       
      R(18O) CO3-2        	 1.99519e-03	        -4.9934  permil    
      R(13C) CO3-2        	 1.11223e-02	        -5.1823  permil    
-     R(14C) CO3-2        	 2.15132e-13	         18.295  pmc       
+     R(14C) CO3-2        	 2.15133e-13	         18.295  pmc       
      R(18O) Calcite      	 2.05263e-03	         23.653  permil    
      R(13C) Calcite      	 1.11603e-02	        -1.7794  permil    
-     R(14C) Calcite      	 2.16606e-13	         18.421  pmc       
+     R(14C) Calcite      	 2.16608e-13	         18.421  pmc       
 
 --------------------------------Isotope Alphas---------------------------------
 
@@ -36025,12 +36015,12 @@ Calcite                                     1.31e-02
 
 Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
 Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
-Alpha 18O O2(aq)/H2O(l)                           1   -2.2766e-09             0
+Alpha 18O O2(aq)/H2O(l)                           1   -2.2947e-09             0
 Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1   -6.1062e-12             0
+Alpha 18O HCO3-/H2O(l)                            1   -3.8858e-12             0
 Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
 Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1   -1.7346e-09             0
+Alpha 18O CO3-2/H2O(l)                            1   -1.6793e-09             0
 Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
 Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
 Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
@@ -36050,14 +36040,14 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.989      Charge balance
-                                       pe  =  11.300      Adjusted to redox equilibrium
+                                       pe  =  11.228      Adjusted to redox equilibrium
                         Activity of water  =   0.998
                  Ionic strength (mol/kgw)  =   7.138e-03
                        Mass of water (kg)  =   9.971e-01
                  Total alkalinity (eq/kg)  =   4.902e-03
                        Total CO2 (mol/kg)  =   5.840e-03
                          Temperature (°C)  =  25.00
-                  Electrical balance (eq)  =   1.824e-13
+                  Electrical balance (eq)  =   3.129e-13
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
                                Iterations  =   3
                                   Total H  = 1.110126e+02
@@ -36072,24 +36062,24 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
    OH-             1.063e-07   9.713e-08    -6.973    -7.013    -0.039     (0)  
    H2O             5.556e+01   9.980e-01     1.745    -0.001     0.000     18.07
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -124.910  -124.909     0.001     (0)  
+   CH4             0.000e+00   0.000e+00  -124.336  -124.335     0.001     (0)  
 C(4)          5.840e-03
    HCO3-           4.704e-03   4.303e-03    -2.328    -2.366    -0.039     (0)  
    CO2             9.958e-04   9.975e-04    -3.002    -3.001     0.001     (0)  
    CaHCO3+         9.932e-05   9.111e-05    -4.003    -4.040    -0.037     (0)  
    HCO2[18O]-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    HC[18O]O2-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
+   HCO[18O]O-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    CaCO3           5.461e-06   5.470e-06    -5.263    -5.262     0.001     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CO3-2           2.801e-06   1.962e-06    -5.553    -5.707    -0.155     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaCO2[18O]      3.269e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
+   HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HCO[18O]2-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HC[18O]2O-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
-   HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    CO2[18O]-2      1.677e-08   1.175e-08    -7.776    -7.930    -0.155     (0)  
 Ca            2.451e-03
    Ca+2            2.345e-03   1.659e-03    -2.630    -2.780    -0.150     (0)  
@@ -36097,81 +36087,81 @@ Ca            2.451e-03
    CaCO3           5.461e-06   5.470e-06    -5.263    -5.262     0.001     (0)  
    CaH[13C]O3+     1.106e-06   1.015e-06    -5.956    -5.994    -0.037     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    Ca[13C]O3       6.074e-08   6.084e-08    -7.217    -7.216     0.001     (0)  
    CaCO2[18O]      3.269e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-H(0)          3.760e-40
-   H2              1.880e-40   1.883e-40   -39.726   -39.725     0.001     (0)  
-O(0)          2.347e-13
-   O2              1.169e-13   1.171e-13   -12.932   -12.932     0.001     (0)  
-   O[18O]          4.663e-16   4.671e-16   -15.331   -15.331     0.001     (0)  
+H(0)          5.233e-40
+   H2              2.617e-40   2.621e-40   -39.582   -39.582     0.001     (0)  
+O(0)          1.212e-13
+   O2              6.035e-14   6.044e-14   -13.219   -13.219     0.001     (0)  
+   O[18O]          2.408e-16   2.412e-16   -15.618   -15.618     0.001     (0)  
 [13C](-4)     0.000e+00
-   [13C]H4         0.000e+00   0.000e+00  -126.867  -126.866     0.001     (0)  
+   [13C]H4         0.000e+00   0.000e+00  -126.293  -126.292     0.001     (0)  
 [13C](4)      6.495e-05
    H[13C]O3-       5.239e-05   4.793e-05    -4.281    -4.319    -0.039     (0)  
    [13C]O2         1.100e-05   1.101e-05    -4.959    -4.958     0.001     (0)  
    CaH[13C]O3+     1.106e-06   1.015e-06    -5.956    -5.994    -0.037     (0)  
    H[13C]O2[18O]-   1.045e-07   9.563e-08    -6.981    -7.019    -0.039     (0)  
-   H[13C]O[18O]O-   1.045e-07   9.563e-08    -6.981    -7.019    -0.039     (0)  
    H[13C][18O]O2-   1.045e-07   9.563e-08    -6.981    -7.019    -0.039     (0)  
+   H[13C]O[18O]O-   1.045e-07   9.563e-08    -6.981    -7.019    -0.039     (0)  
    Ca[13C]O3       6.074e-08   6.084e-08    -7.217    -7.216     0.001     (0)  
    [13C]O[18O]     4.573e-08   4.580e-08    -7.340    -7.339     0.001     (0)  
    [13C]O3-2       3.116e-08   2.183e-08    -7.506    -7.661    -0.155     (0)  
-   CaH[13C]O2[18O]+   2.207e-09   2.025e-09    -8.656    -8.694    -0.037     (0)  
    CaH[13C]O[18O]O+   2.207e-09   2.025e-09    -8.656    -8.694    -0.037     (0)  
    CaH[13C][18O]O2+   2.207e-09   2.025e-09    -8.656    -8.694    -0.037     (0)  
+   CaH[13C]O2[18O]+   2.207e-09   2.025e-09    -8.656    -8.694    -0.037     (0)  
    Ca[13C]O2[18O]   3.635e-10   3.641e-10    -9.439    -9.439     0.001     (0)  
-   H[13C]O[18O]2-   2.086e-10   1.908e-10    -9.681    -9.719    -0.039     (0)  
-   H[13C][18O]2O-   2.086e-10   1.908e-10    -9.681    -9.719    -0.039     (0)  
    H[13C][18O]O[18O]-   2.086e-10   1.908e-10    -9.681    -9.719    -0.039     (0)  
+   H[13C][18O]2O-   2.086e-10   1.908e-10    -9.681    -9.719    -0.039     (0)  
+   H[13C]O[18O]2-   2.086e-10   1.908e-10    -9.681    -9.719    -0.039     (0)  
    [13C]O2[18O]-2   1.865e-10   1.306e-10    -9.729    -9.884    -0.155     (0)  
 [14C](-4)     0.000e+00
-   [14C]H4         0.000e+00   0.000e+00  -137.584  -137.583     0.001     (0)  
+   [14C]H4         0.000e+00   0.000e+00  -137.010  -137.009     0.001     (0)  
 [14C](4)      1.256e-15
    H[14C]O3-       1.015e-15   9.284e-16   -14.994   -15.032    -0.039     (0)  
    [14C]O2         2.112e-16   2.115e-16   -15.675   -15.675     0.001     (0)  
    CaH[14C]O3+     2.143e-17   1.966e-17   -16.669   -16.706    -0.037     (0)  
-   H[14C]O2[18O]-   2.025e-18   1.852e-18   -17.694   -17.732    -0.039     (0)  
-   H[14C]O[18O]O-   2.025e-18   1.852e-18   -17.694   -17.732    -0.039     (0)  
    H[14C][18O]O2-   2.025e-18   1.852e-18   -17.694   -17.732    -0.039     (0)  
+   H[14C]O[18O]O-   2.025e-18   1.852e-18   -17.694   -17.732    -0.039     (0)  
+   H[14C]O2[18O]-   2.025e-18   1.852e-18   -17.694   -17.732    -0.039     (0)  
    Ca[14C]O3       1.175e-18   1.177e-18   -17.930   -17.929     0.001     (0)  
    [14C]O[18O]     8.781e-19   8.795e-19   -18.056   -18.056     0.001     (0)  
    [14C]O3-2       6.026e-19   4.222e-19   -18.220   -18.375    -0.155     (0)  
    CaH[14C]O2[18O]+   4.276e-20   3.922e-20   -19.369   -19.406    -0.037     (0)  
-   CaH[14C]O[18O]O+   4.276e-20   3.922e-20   -19.369   -19.406    -0.037     (0)  
    CaH[14C][18O]O2+   4.276e-20   3.922e-20   -19.369   -19.406    -0.037     (0)  
+   CaH[14C]O[18O]O+   4.276e-20   3.922e-20   -19.369   -19.406    -0.037     (0)  
    Ca[14C]O2[18O]   7.032e-21   7.043e-21   -20.153   -20.152     0.001     (0)  
+   H[14C][18O]O[18O]-   4.040e-21   3.696e-21   -20.394   -20.432    -0.039     (0)  
    H[14C]O[18O]2-   4.040e-21   3.696e-21   -20.394   -20.432    -0.039     (0)  
    H[14C][18O]2O-   4.040e-21   3.696e-21   -20.394   -20.432    -0.039     (0)  
-   H[14C][18O]O[18O]-   4.040e-21   3.696e-21   -20.394   -20.432    -0.039     (0)  
    [14C]O2[18O]-2   3.607e-21   2.527e-21   -20.443   -20.597    -0.155     (0)  
 [18O](-2)     1.109e-01
    H2[18O]         1.108e-01   1.991e-03    -0.955    -2.701    -1.746     (0)  
    HCO2[18O]-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    HC[18O]O2-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
+   HCO[18O]O-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-[18O](0)      4.673e-16
-   O[18O]          4.663e-16   4.671e-16   -15.331   -15.331     0.001     (0)  
-   [18O]2          4.652e-19   4.660e-19   -18.332   -18.332     0.001     (0)  
+   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+[18O](0)      2.413e-16
+   O[18O]          2.408e-16   2.412e-16   -15.618   -15.618     0.001     (0)  
+   [18O]2          2.402e-19   2.406e-19   -18.619   -18.619     0.001     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
   [13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
-  [13C]H4(g)     -124.01   -126.87   -2.86  [13C]H4
+  [13C]H4(g)     -123.43   -126.29   -2.86  [13C]H4
   [13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
   [13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
   [14C][18O]2(g)  -19.57    -21.07   -1.50  [14C][18O]2
-  [14C]H4(g)     -134.72   -137.58   -2.86  [14C]H4
+  [14C]H4(g)     -134.15   -137.01   -2.86  [14C]H4
   [14C]O2(g)      -14.21    -15.67   -1.47  [14C]O2
   [14C]O[18O](g)  -16.59    -18.37   -1.79  [14C]O[18O]
-  [18O]2(g)       -16.04    -18.33   -2.29  [18O]2
+  [18O]2(g)       -16.33    -18.62   -2.29  [18O]2
   C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
   Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
   Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
@@ -36185,14 +36175,14 @@ O(0)          2.347e-13
   CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
   CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
   Calcite          -0.01     -8.49   -8.48  CaCO3
-  CH4(g)         -122.05   -124.91   -2.86  CH4
+  CH4(g)         -121.48   -124.34   -2.86  CH4
   CO2(g)           -1.53     -3.00   -1.47  CO2
   CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-  H2(g)           -36.58    -39.73   -3.15  H2
+  H2(g)           -36.43    -39.58   -3.15  H2
   H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
   H2O(g)           -1.51     -0.00    1.51  H2O
-  O2(g)           -10.04    -12.93   -2.89  O2
-  O[18O](g)       -12.74    -15.63   -2.89  O[18O]
+  O2(g)           -10.33    -13.22   -2.89  O2
+  O[18O](g)       -13.03    -15.92   -2.89  O[18O]
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -36247,7 +36237,7 @@ Calcite                                     1.36e-02
                        Ca[13C][18O]3(s)     1.29e-12     4.76e-14     9.49e-11
                            Ca[14C]O3(s)     2.81e-15     3.21e-17     2.07e-13
                       Ca[14C]O2[18O](s)     1.73e-17     1.98e-19     1.28e-15
-                      Ca[14C]O[18O]2(s)     3.55e-20     4.05e-22     2.62e-18
+                      Ca[14C]O[18O]2(s)     3.55e-20     4.06e-22     2.62e-18
                        Ca[14C][18O]3(s)     2.43e-23     2.77e-25     1.79e-21
 
 --------------------------------Isotope Ratios---------------------------------
@@ -36256,23 +36246,23 @@ Calcite                                     1.36e-02
 
      R(18O)              	 1.99519e-03	        -4.9918  permil    
      R(13C)              	 1.11229e-02	        -5.1271  permil    
-     R(14C)              	 2.09572e-13	         17.822  pmc       
+     R(14C)              	 2.09574e-13	         17.823  pmc       
      R(18O) H2O(l)       	 1.99519e-03	        -4.9933  permil    
      R(18O) OH-          	 1.92122e-03	        -41.881  permil    
      R(18O) H3O+         	 2.04132e-03	         18.015  permil    
      R(18O) O2(aq)       	 1.99519e-03	        -4.9933  permil    
      R(13C) CO2(aq)      	 1.10433e-02	        -12.247  permil    
-     R(14C) CO2(aq)      	 2.06581e-13	         17.568  pmc       
+     R(14C) CO2(aq)      	 2.06583e-13	         17.568  pmc       
      R(18O) CO2(aq)      	 2.07915e-03	         36.881  permil    
      R(18O) HCO3-        	 1.99519e-03	        -4.9933  permil    
      R(13C) HCO3-        	 1.11394e-02	        -3.6537  permil    
-     R(14C) HCO3-        	 2.10191e-13	         17.875  pmc       
+     R(14C) HCO3-        	 2.10193e-13	         17.875  pmc       
      R(18O) CO3-2        	 1.99519e-03	        -4.9933  permil    
      R(13C) CO3-2        	 1.11234e-02	        -5.0835  permil    
-     R(14C) CO3-2        	 2.09588e-13	         17.824  pmc       
+     R(14C) CO3-2        	 2.09590e-13	         17.824  pmc       
      R(18O) Calcite      	 2.05263e-03	         23.653  permil    
      R(13C) Calcite      	 1.11614e-02	        -1.6802  permil    
-     R(14C) Calcite      	 2.11025e-13	         17.946  pmc       
+     R(14C) Calcite      	 2.11026e-13	         17.946  pmc       
 
 --------------------------------Isotope Alphas---------------------------------
 
@@ -36282,12 +36272,12 @@ Calcite                                     1.36e-02
 
 Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
 Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
-Alpha 18O O2(aq)/H2O(l)                           1   -2.2412e-09             0
+Alpha 18O O2(aq)/H2O(l)                           1   -2.2258e-09             0
 Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1   -2.9976e-12             0
+Alpha 18O HCO3-/H2O(l)                            1   -2.2204e-13             0
 Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
 Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1   -1.6772e-09             0
+Alpha 18O CO3-2/H2O(l)                            1   -1.7569e-09             0
 Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
 Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
 Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
@@ -36307,14 +36297,14 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.989      Charge balance
-                                       pe  =  11.291      Adjusted to redox equilibrium
+                                       pe  =  11.203      Adjusted to redox equilibrium
                         Activity of water  =   0.998
                  Ionic strength (mol/kgw)  =   7.138e-03
                        Mass of water (kg)  =   9.971e-01
                  Total alkalinity (eq/kg)  =   4.902e-03
                        Total CO2 (mol/kg)  =   5.840e-03
                          Temperature (°C)  =  25.00
-                  Electrical balance (eq)  =   1.824e-13
+                  Electrical balance (eq)  =   3.128e-13
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
                                Iterations  =   3
                                   Total H  = 1.110126e+02
@@ -36329,14 +36319,14 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
    OH-             1.063e-07   9.713e-08    -6.973    -7.013    -0.039     (0)  
    H2O             5.556e+01   9.980e-01     1.745    -0.001     0.000     18.07
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -124.840  -124.839     0.001     (0)  
+   CH4             0.000e+00   0.000e+00  -124.132  -124.131     0.001     (0)  
 C(4)          5.840e-03
    HCO3-           4.704e-03   4.303e-03    -2.328    -2.366    -0.039     (0)  
    CO2             9.958e-04   9.975e-04    -3.002    -3.001     0.001     (0)  
    CaHCO3+         9.932e-05   9.111e-05    -4.003    -4.040    -0.037     (0)  
-   HCO2[18O]-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    HC[18O]O2-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
+   HCO[18O]O-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
+   HCO2[18O]-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    CaCO3           5.461e-06   5.470e-06    -5.263    -5.262     0.001     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CO3-2           2.801e-06   1.962e-06    -5.553    -5.707    -0.155     (0)  
@@ -36344,9 +36334,9 @@ C(4)          5.840e-03
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaCO2[18O]      3.269e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
+   HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HCO[18O]2-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HC[18O]2O-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
-   HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    CO2[18O]-2      1.677e-08   1.175e-08    -7.776    -7.930    -0.155     (0)  
 Ca            2.451e-03
    Ca+2            2.345e-03   1.659e-03    -2.630    -2.780    -0.150     (0)  
@@ -36354,51 +36344,51 @@ Ca            2.451e-03
    CaCO3           5.461e-06   5.470e-06    -5.263    -5.262     0.001     (0)  
    CaH[13C]O3+     1.106e-06   1.015e-06    -5.956    -5.994    -0.037     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    Ca[13C]O3       6.074e-08   6.084e-08    -7.217    -7.216     0.001     (0)  
    CaCO2[18O]      3.269e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-H(0)          3.916e-40
-   H2              1.958e-40   1.961e-40   -39.708   -39.708     0.001     (0)  
-O(0)          2.164e-13
-   O2              1.078e-13   1.080e-13   -12.967   -12.967     0.001     (0)  
-   O[18O]          4.301e-16   4.308e-16   -15.366   -15.366     0.001     (0)  
+H(0)          5.886e-40
+   H2              2.943e-40   2.948e-40   -39.531   -39.530     0.001     (0)  
+O(0)          9.578e-14
+   O2              4.770e-14   4.778e-14   -13.321   -13.321     0.001     (0)  
+   O[18O]          1.903e-16   1.907e-16   -15.720   -15.720     0.001     (0)  
 [13C](-4)     0.000e+00
-   [13C]H4         0.000e+00   0.000e+00  -126.797  -126.796     0.001     (0)  
+   [13C]H4         0.000e+00   0.000e+00  -126.089  -126.088     0.001     (0)  
 [13C](4)      6.496e-05
    H[13C]O3-       5.240e-05   4.793e-05    -4.281    -4.319    -0.039     (0)  
    [13C]O2         1.100e-05   1.102e-05    -4.959    -4.958     0.001     (0)  
    CaH[13C]O3+     1.106e-06   1.015e-06    -5.956    -5.994    -0.037     (0)  
-   H[13C]O2[18O]-   1.045e-07   9.564e-08    -6.981    -7.019    -0.039     (0)  
-   H[13C]O[18O]O-   1.045e-07   9.564e-08    -6.981    -7.019    -0.039     (0)  
    H[13C][18O]O2-   1.045e-07   9.564e-08    -6.981    -7.019    -0.039     (0)  
+   H[13C]O[18O]O-   1.045e-07   9.564e-08    -6.981    -7.019    -0.039     (0)  
+   H[13C]O2[18O]-   1.045e-07   9.564e-08    -6.981    -7.019    -0.039     (0)  
    Ca[13C]O3       6.074e-08   6.084e-08    -7.217    -7.216     0.001     (0)  
    [13C]O[18O]     4.573e-08   4.580e-08    -7.340    -7.339     0.001     (0)  
    [13C]O3-2       3.116e-08   2.183e-08    -7.506    -7.661    -0.155     (0)  
+   CaH[13C][18O]O2+   2.208e-09   2.025e-09    -8.656    -8.694    -0.037     (0)  
    CaH[13C]O2[18O]+   2.208e-09   2.025e-09    -8.656    -8.694    -0.037     (0)  
    CaH[13C]O[18O]O+   2.208e-09   2.025e-09    -8.656    -8.694    -0.037     (0)  
-   CaH[13C][18O]O2+   2.208e-09   2.025e-09    -8.656    -8.694    -0.037     (0)  
    Ca[13C]O2[18O]   3.636e-10   3.642e-10    -9.439    -9.439     0.001     (0)  
-   H[13C]O[18O]2-   2.086e-10   1.908e-10    -9.681    -9.719    -0.039     (0)  
-   H[13C][18O]2O-   2.086e-10   1.908e-10    -9.681    -9.719    -0.039     (0)  
    H[13C][18O]O[18O]-   2.086e-10   1.908e-10    -9.681    -9.719    -0.039     (0)  
+   H[13C][18O]2O-   2.086e-10   1.908e-10    -9.681    -9.719    -0.039     (0)  
+   H[13C]O[18O]2-   2.086e-10   1.908e-10    -9.681    -9.719    -0.039     (0)  
    [13C]O2[18O]-2   1.865e-10   1.307e-10    -9.729    -9.884    -0.155     (0)  
 [14C](-4)     0.000e+00
-   [14C]H4         0.000e+00   0.000e+00  -137.525  -137.524     0.001     (0)  
+   [14C]H4         0.000e+00   0.000e+00  -136.817  -136.816     0.001     (0)  
 [14C](4)      1.224e-15
    H[14C]O3-       9.887e-16   9.045e-16   -15.005   -15.044    -0.039     (0)  
    [14C]O2         2.057e-16   2.061e-16   -15.687   -15.686     0.001     (0)  
    CaH[14C]O3+     2.088e-17   1.915e-17   -16.680   -16.718    -0.037     (0)  
-   H[14C]O2[18O]-   1.973e-18   1.805e-18   -17.705   -17.744    -0.039     (0)  
-   H[14C]O[18O]O-   1.973e-18   1.805e-18   -17.705   -17.744    -0.039     (0)  
    H[14C][18O]O2-   1.973e-18   1.805e-18   -17.705   -17.744    -0.039     (0)  
-   Ca[14C]O3       1.144e-18   1.146e-18   -17.941   -17.941     0.001     (0)  
-   [14C]O[18O]     8.554e-19   8.568e-19   -18.068   -18.067     0.001     (0)  
+   H[14C]O[18O]O-   1.973e-18   1.805e-18   -17.705   -17.744    -0.039     (0)  
+   H[14C]O2[18O]-   1.973e-18   1.805e-18   -17.705   -17.744    -0.039     (0)  
+   Ca[14C]O3       1.145e-18   1.146e-18   -17.941   -17.941     0.001     (0)  
+   [14C]O[18O]     8.554e-19   8.569e-19   -18.068   -18.067     0.001     (0)  
    [14C]O3-2       5.871e-19   4.113e-19   -18.231   -18.386    -0.155     (0)  
    CaH[14C]O2[18O]+   4.165e-20   3.821e-20   -19.380   -19.418    -0.037     (0)  
-   CaH[14C]O[18O]O+   4.165e-20   3.821e-20   -19.380   -19.418    -0.037     (0)  
    CaH[14C][18O]O2+   4.165e-20   3.821e-20   -19.380   -19.418    -0.037     (0)  
-   Ca[14C]O2[18O]   6.850e-21   6.862e-21   -20.164   -20.164     0.001     (0)  
+   CaH[14C]O[18O]O+   4.165e-20   3.821e-20   -19.380   -19.418    -0.037     (0)  
+   Ca[14C]O2[18O]   6.851e-21   6.862e-21   -20.164   -20.164     0.001     (0)  
    H[14C]O[18O]2-   3.936e-21   3.601e-21   -20.405   -20.444    -0.039     (0)  
    H[14C][18O]2O-   3.936e-21   3.601e-21   -20.405   -20.444    -0.039     (0)  
    H[14C][18O]O[18O]-   3.936e-21   3.601e-21   -20.405   -20.444    -0.039     (0)  
@@ -36406,29 +36396,29 @@ O(0)          2.164e-13
 [18O](-2)     1.109e-01
    H2[18O]         1.108e-01   1.991e-03    -0.955    -2.701    -1.746     (0)  
    HCO2[18O]-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    HC[18O]O2-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
+   HCO[18O]O-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-[18O](0)      4.310e-16
-   O[18O]          4.301e-16   4.308e-16   -15.366   -15.366     0.001     (0)  
-   [18O]2          4.291e-19   4.298e-19   -18.367   -18.367     0.001     (0)  
+[18O](0)      1.907e-16
+   O[18O]          1.903e-16   1.907e-16   -15.720   -15.720     0.001     (0)  
+   [18O]2          1.899e-19   1.902e-19   -18.722   -18.721     0.001     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
   [13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
-  [13C]H4(g)     -123.94   -126.80   -2.86  [13C]H4
+  [13C]H4(g)     -123.23   -126.09   -2.86  [13C]H4
   [13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
   [13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
   [14C][18O]2(g)  -19.58    -21.09   -1.50  [14C][18O]2
-  [14C]H4(g)     -134.66   -137.52   -2.86  [14C]H4
+  [14C]H4(g)     -133.96   -136.82   -2.86  [14C]H4
   [14C]O2(g)      -14.22    -15.69   -1.47  [14C]O2
   [14C]O[18O](g)  -16.60    -18.39   -1.79  [14C]O[18O]
-  [18O]2(g)       -16.08    -18.37   -2.29  [18O]2
+  [18O]2(g)       -16.43    -18.72   -2.29  [18O]2
   C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
   Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
   Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
@@ -36442,14 +36432,14 @@ O(0)          2.164e-13
   CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
   CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
   Calcite          -0.01     -8.49   -8.48  CaCO3
-  CH4(g)         -121.98   -124.84   -2.86  CH4
+  CH4(g)         -121.27   -124.13   -2.86  CH4
   CO2(g)           -1.53     -3.00   -1.47  CO2
   CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-  H2(g)           -36.56    -39.71   -3.15  H2
+  H2(g)           -36.38    -39.53   -3.15  H2
   H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
   H2O(g)           -1.51     -0.00    1.51  H2O
-  O2(g)           -10.07    -12.97   -2.89  O2
-  O[18O](g)       -12.77    -15.67   -2.89  O[18O]
+  O2(g)           -10.43    -13.32   -2.89  O2
+  O[18O](g)       -13.13    -16.02   -2.89  O[18O]
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -36513,23 +36503,23 @@ Calcite                                     1.41e-02
 
      R(18O)              	 1.99519e-03	        -4.9916  permil    
      R(13C)              	 1.11239e-02	        -5.0333  permil    
-     R(14C)              	 2.04308e-13	         17.375  pmc       
+     R(14C)              	 2.04309e-13	         17.375  pmc       
      R(18O) H2O(l)       	 1.99519e-03	        -4.9932  permil    
      R(18O) OH-          	 1.92122e-03	         -41.88  permil    
      R(18O) H3O+         	 2.04132e-03	         18.015  permil    
      R(18O) O2(aq)       	 1.99519e-03	        -4.9932  permil    
      R(13C) CO2(aq)      	 1.10443e-02	        -12.154  permil    
-     R(14C) CO2(aq)      	 2.01392e-13	         17.127  pmc       
+     R(14C) CO2(aq)      	 2.01393e-13	         17.127  pmc       
      R(18O) CO2(aq)      	 2.07915e-03	         36.881  permil    
      R(18O) HCO3-        	 1.99519e-03	        -4.9932  permil    
      R(13C) HCO3-        	 1.11404e-02	        -3.5597  permil    
-     R(14C) HCO3-        	 2.04911e-13	         17.426  pmc       
+     R(14C) HCO3-        	 2.04913e-13	         17.426  pmc       
      R(18O) CO3-2        	 1.99519e-03	        -4.9932  permil    
      R(13C) CO3-2        	 1.11244e-02	        -4.9897  permil    
-     R(14C) CO3-2        	 2.04324e-13	         17.376  pmc       
+     R(14C) CO3-2        	 2.04325e-13	         17.376  pmc       
      R(18O) Calcite      	 2.05263e-03	         23.653  permil    
      R(13C) Calcite      	 1.11625e-02	        -1.5861  permil    
-     R(14C) Calcite      	 2.05724e-13	         17.495  pmc       
+     R(14C) Calcite      	 2.05725e-13	         17.495  pmc       
 
 --------------------------------Isotope Alphas---------------------------------
 
@@ -36539,12 +36529,12 @@ Calcite                                     1.41e-02
 
 Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
 Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
-Alpha 18O O2(aq)/H2O(l)                           1   -2.2704e-09             0
+Alpha 18O O2(aq)/H2O(l)                           1   -2.2564e-09             0
 Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1    -4.774e-12             0
+Alpha 18O HCO3-/H2O(l)                            1   -2.5535e-12             0
 Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
 Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1    -1.717e-09             0
+Alpha 18O CO3-2/H2O(l)                            1   -1.7297e-09             0
 Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
 Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
 Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
@@ -36564,14 +36554,14 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.989      Charge balance
-                                       pe  =  11.294      Adjusted to redox equilibrium
+                                       pe  =  11.201      Adjusted to redox equilibrium
                         Activity of water  =   0.998
                  Ionic strength (mol/kgw)  =   7.138e-03
                        Mass of water (kg)  =   9.971e-01
                  Total alkalinity (eq/kg)  =   4.902e-03
                        Total CO2 (mol/kg)  =   5.840e-03
                          Temperature (°C)  =  25.00
-                  Electrical balance (eq)  =   1.824e-13
+                  Electrical balance (eq)  =   3.129e-13
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
                                Iterations  =   3
                                   Total H  = 1.110126e+02
@@ -36586,24 +36576,24 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
    OH-             1.063e-07   9.713e-08    -6.973    -7.013    -0.039     (0)  
    H2O             5.556e+01   9.980e-01     1.745    -0.001     0.000     18.07
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -124.862  -124.861     0.001     (0)  
+   CH4             0.000e+00   0.000e+00  -124.119  -124.119     0.001     (0)  
 C(4)          5.840e-03
    HCO3-           4.704e-03   4.303e-03    -2.328    -2.366    -0.039     (0)  
    CO2             9.958e-04   9.975e-04    -3.002    -3.001     0.001     (0)  
    CaHCO3+         9.932e-05   9.111e-05    -4.003    -4.040    -0.037     (0)  
-   HCO2[18O]-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    HCO[18O]O-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
+   HCO2[18O]-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    HC[18O]O2-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    CaCO3           5.461e-06   5.470e-06    -5.263    -5.262     0.001     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CO3-2           2.801e-06   1.962e-06    -5.553    -5.707    -0.155     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaCO2[18O]      3.269e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
+   HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HCO[18O]2-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HC[18O]2O-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
-   HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    CO2[18O]-2      1.677e-08   1.175e-08    -7.776    -7.930    -0.155     (0)  
 Ca            2.451e-03
    Ca+2            2.345e-03   1.659e-03    -2.630    -2.780    -0.150     (0)  
@@ -36611,23 +36601,23 @@ Ca            2.451e-03
    CaCO3           5.461e-06   5.470e-06    -5.263    -5.262     0.001     (0)  
    CaH[13C]O3+     1.107e-06   1.015e-06    -5.956    -5.994    -0.037     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    Ca[13C]O3       6.075e-08   6.085e-08    -7.216    -7.216     0.001     (0)  
    CaCO2[18O]      3.269e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-H(0)          3.866e-40
-   H2              1.933e-40   1.936e-40   -39.714   -39.713     0.001     (0)  
-O(0)          2.220e-13
-   O2              1.106e-13   1.108e-13   -12.956   -12.956     0.001     (0)  
-   O[18O]          4.412e-16   4.419e-16   -15.355   -15.355     0.001     (0)  
+H(0)          5.928e-40
+   H2              2.964e-40   2.969e-40   -39.528   -39.527     0.001     (0)  
+O(0)          9.442e-14
+   O2              4.702e-14   4.710e-14   -13.328   -13.327     0.001     (0)  
+   O[18O]          1.876e-16   1.879e-16   -15.727   -15.726     0.001     (0)  
 [13C](-4)     0.000e+00
-   [13C]H4         0.000e+00   0.000e+00  -126.819  -126.818     0.001     (0)  
+   [13C]H4         0.000e+00   0.000e+00  -126.076  -126.075     0.001     (0)  
 [13C](4)      6.496e-05
    H[13C]O3-       5.240e-05   4.794e-05    -4.281    -4.319    -0.039     (0)  
    [13C]O2         1.100e-05   1.102e-05    -4.959    -4.958     0.001     (0)  
    CaH[13C]O3+     1.107e-06   1.015e-06    -5.956    -5.994    -0.037     (0)  
-   H[13C]O2[18O]-   1.045e-07   9.565e-08    -6.981    -7.019    -0.039     (0)  
    H[13C]O[18O]O-   1.045e-07   9.565e-08    -6.981    -7.019    -0.039     (0)  
+   H[13C]O2[18O]-   1.045e-07   9.565e-08    -6.981    -7.019    -0.039     (0)  
    H[13C][18O]O2-   1.045e-07   9.565e-08    -6.981    -7.019    -0.039     (0)  
    Ca[13C]O3       6.075e-08   6.085e-08    -7.216    -7.216     0.001     (0)  
    [13C]O[18O]     4.573e-08   4.581e-08    -7.340    -7.339     0.001     (0)  
@@ -36636,56 +36626,56 @@ O(0)          2.220e-13
    CaH[13C]O[18O]O+   2.208e-09   2.025e-09    -8.656    -8.694    -0.037     (0)  
    CaH[13C][18O]O2+   2.208e-09   2.025e-09    -8.656    -8.694    -0.037     (0)  
    Ca[13C]O2[18O]   3.636e-10   3.642e-10    -9.439    -9.439     0.001     (0)  
-   H[13C]O[18O]2-   2.086e-10   1.908e-10    -9.681    -9.719    -0.039     (0)  
-   H[13C][18O]2O-   2.086e-10   1.908e-10    -9.681    -9.719    -0.039     (0)  
    H[13C][18O]O[18O]-   2.086e-10   1.908e-10    -9.681    -9.719    -0.039     (0)  
+   H[13C][18O]2O-   2.086e-10   1.908e-10    -9.681    -9.719    -0.039     (0)  
+   H[13C]O[18O]2-   2.086e-10   1.908e-10    -9.681    -9.719    -0.039     (0)  
    [13C]O2[18O]-2   1.865e-10   1.307e-10    -9.729    -9.884    -0.155     (0)  
 [14C](-4)     0.000e+00
-   [14C]H4         0.000e+00   0.000e+00  -137.558  -137.557     0.001     (0)  
+   [14C]H4         0.000e+00   0.000e+00  -136.815  -136.815     0.001     (0)  
 [14C](4)      1.193e-15
    H[14C]O3-       9.638e-16   8.818e-16   -15.016   -15.055    -0.039     (0)  
    [14C]O2         2.006e-16   2.009e-16   -15.698   -15.697     0.001     (0)  
    CaH[14C]O3+     2.035e-17   1.867e-17   -16.691   -16.729    -0.037     (0)  
-   H[14C]O2[18O]-   1.923e-18   1.759e-18   -17.716   -17.755    -0.039     (0)  
-   H[14C]O[18O]O-   1.923e-18   1.759e-18   -17.716   -17.755    -0.039     (0)  
    H[14C][18O]O2-   1.923e-18   1.759e-18   -17.716   -17.755    -0.039     (0)  
+   H[14C]O[18O]O-   1.923e-18   1.759e-18   -17.716   -17.755    -0.039     (0)  
+   H[14C]O2[18O]-   1.923e-18   1.759e-18   -17.716   -17.755    -0.039     (0)  
    Ca[14C]O3       1.116e-18   1.118e-18   -17.952   -17.952     0.001     (0)  
    [14C]O[18O]     8.340e-19   8.353e-19   -18.079   -18.078     0.001     (0)  
    [14C]O3-2       5.724e-19   4.010e-19   -18.242   -18.397    -0.155     (0)  
    CaH[14C]O2[18O]+   4.061e-20   3.725e-20   -19.391   -19.429    -0.037     (0)  
-   CaH[14C]O[18O]O+   4.061e-20   3.725e-20   -19.391   -19.429    -0.037     (0)  
    CaH[14C][18O]O2+   4.061e-20   3.725e-20   -19.391   -19.429    -0.037     (0)  
+   CaH[14C]O[18O]O+   4.061e-20   3.725e-20   -19.391   -19.429    -0.037     (0)  
    Ca[14C]O2[18O]   6.678e-21   6.689e-21   -20.175   -20.175     0.001     (0)  
-   H[14C]O[18O]2-   3.837e-21   3.510e-21   -20.416   -20.455    -0.039     (0)  
    H[14C][18O]2O-   3.837e-21   3.510e-21   -20.416   -20.455    -0.039     (0)  
    H[14C][18O]O[18O]-   3.837e-21   3.510e-21   -20.416   -20.455    -0.039     (0)  
+   H[14C]O[18O]2-   3.837e-21   3.510e-21   -20.416   -20.455    -0.039     (0)  
    [14C]O2[18O]-2   3.426e-21   2.400e-21   -20.465   -20.620    -0.155     (0)  
 [18O](-2)     1.109e-01
    H2[18O]         1.108e-01   1.991e-03    -0.955    -2.701    -1.746     (0)  
    HCO2[18O]-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    HC[18O]O2-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
+   HCO[18O]O-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-[18O](0)      4.421e-16
-   O[18O]          4.412e-16   4.419e-16   -15.355   -15.355     0.001     (0)  
-   [18O]2          4.402e-19   4.409e-19   -18.356   -18.356     0.001     (0)  
+   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+[18O](0)      1.880e-16
+   O[18O]          1.876e-16   1.879e-16   -15.727   -15.726     0.001     (0)  
+   [18O]2          1.872e-19   1.875e-19   -18.728   -18.727     0.001     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
   [13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
-  [13C]H4(g)     -123.96   -126.82   -2.86  [13C]H4
+  [13C]H4(g)     -123.22   -126.08   -2.86  [13C]H4
   [13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
   [13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
   [14C][18O]2(g)  -19.59    -21.10   -1.50  [14C][18O]2
-  [14C]H4(g)     -134.70   -137.56   -2.86  [14C]H4
+  [14C]H4(g)     -133.95   -136.81   -2.86  [14C]H4
   [14C]O2(g)      -14.23    -15.70   -1.47  [14C]O2
   [14C]O[18O](g)  -16.61    -18.40   -1.79  [14C]O[18O]
-  [18O]2(g)       -16.07    -18.36   -2.29  [18O]2
+  [18O]2(g)       -16.44    -18.73   -2.29  [18O]2
   C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
   Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
   Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
@@ -36699,14 +36689,14 @@ O(0)          2.220e-13
   CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
   CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
   Calcite          -0.01     -8.49   -8.48  CaCO3
-  CH4(g)         -122.00   -124.86   -2.86  CH4
+  CH4(g)         -121.26   -124.12   -2.86  CH4
   CO2(g)           -1.53     -3.00   -1.47  CO2
   CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-  H2(g)           -36.56    -39.71   -3.15  H2
+  H2(g)           -36.38    -39.53   -3.15  H2
   H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
   H2O(g)           -1.51     -0.00    1.51  H2O
-  O2(g)           -10.06    -12.96   -2.89  O2
-  O[18O](g)       -12.76    -15.66   -2.89  O[18O]
+  O2(g)           -10.43    -13.33   -2.89  O2
+  O[18O](g)       -13.13    -16.03   -2.89  O[18O]
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -36770,23 +36760,23 @@ Calcite                                     1.46e-02
 
      R(18O)              	 1.99519e-03	        -4.9915  permil    
      R(13C)              	 1.11249e-02	         -4.944  permil    
-     R(14C)              	 1.99301e-13	         16.949  pmc       
+     R(14C)              	 1.99303e-13	         16.949  pmc       
      R(18O) H2O(l)       	 1.99519e-03	         -4.993  permil    
      R(18O) OH-          	 1.92122e-03	         -41.88  permil    
      R(18O) H3O+         	 2.04132e-03	         18.015  permil    
      R(18O) O2(aq)       	 1.99519e-03	         -4.993  permil    
      R(13C) CO2(aq)      	 1.10453e-02	        -12.065  permil    
-     R(14C) CO2(aq)      	 1.96457e-13	         16.707  pmc       
+     R(14C) CO2(aq)      	 1.96458e-13	         16.707  pmc       
      R(18O) CO2(aq)      	 2.07915e-03	         36.881  permil    
      R(18O) HCO3-        	 1.99519e-03	         -4.993  permil    
      R(13C) HCO3-        	 1.11414e-02	        -3.4703  permil    
-     R(14C) HCO3-        	 1.99890e-13	         16.999  pmc       
+     R(14C) HCO3-        	 1.99891e-13	         16.999  pmc       
      R(18O) CO3-2        	 1.99519e-03	         -4.993  permil    
      R(13C) CO3-2        	 1.11254e-02	        -4.9004  permil    
-     R(14C) CO3-2        	 1.99317e-13	          16.95  pmc       
+     R(14C) CO3-2        	 1.99318e-13	          16.95  pmc       
      R(18O) Calcite      	 2.05263e-03	         23.653  permil    
      R(13C) Calcite      	 1.11635e-02	        -1.4965  permil    
-     R(14C) Calcite      	 2.00683e-13	         17.066  pmc       
+     R(14C) Calcite      	 2.00684e-13	         17.067  pmc       
 
 --------------------------------Isotope Alphas---------------------------------
 
@@ -36796,12 +36786,12 @@ Calcite                                     1.46e-02
 
 Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
 Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
-Alpha 18O O2(aq)/H2O(l)                           1   -2.3027e-09             0
+Alpha 18O O2(aq)/H2O(l)                           1   -2.2552e-09             0
 Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1    2.2204e-13             0
+Alpha 18O HCO3-/H2O(l)                            1    -4.774e-12             0
 Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
 Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1   -1.7444e-09             0
+Alpha 18O CO3-2/H2O(l)                            1   -1.6891e-09             0
 Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
 Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
 Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
@@ -36821,14 +36811,14 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.989      Charge balance
-                                       pe  =  11.291      Adjusted to redox equilibrium
+                                       pe  =  11.140      Adjusted to redox equilibrium
                         Activity of water  =   0.998
                  Ionic strength (mol/kgw)  =   7.138e-03
                        Mass of water (kg)  =   9.971e-01
                  Total alkalinity (eq/kg)  =   4.902e-03
                        Total CO2 (mol/kg)  =   5.840e-03
                          Temperature (°C)  =  25.00
-                  Electrical balance (eq)  =   1.824e-13
+                  Electrical balance (eq)  =   3.129e-13
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
                                Iterations  =   3
                                   Total H  = 1.110126e+02
@@ -36843,14 +36833,14 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
    OH-             1.063e-07   9.713e-08    -6.973    -7.013    -0.039     (0)  
    H2O             5.556e+01   9.980e-01     1.745    -0.001     0.000     18.07
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -124.843  -124.842     0.001     (0)  
+   CH4             0.000e+00   0.000e+00  -123.634  -123.633     0.001     (0)  
 C(4)          5.840e-03
    HCO3-           4.704e-03   4.303e-03    -2.328    -2.366    -0.039     (0)  
    CO2             9.958e-04   9.975e-04    -3.002    -3.001     0.001     (0)  
    CaHCO3+         9.932e-05   9.111e-05    -4.003    -4.040    -0.037     (0)  
    HCO2[18O]-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    HC[18O]O2-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
+   HCO[18O]O-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    CaCO3           5.461e-06   5.470e-06    -5.263    -5.262     0.001     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CO3-2           2.801e-06   1.962e-06    -5.553    -5.707    -0.155     (0)  
@@ -36858,9 +36848,9 @@ C(4)          5.840e-03
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaCO2[18O]      3.269e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
+   HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HCO[18O]2-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HC[18O]2O-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
-   HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    CO2[18O]-2      1.677e-08   1.175e-08    -7.776    -7.930    -0.155     (0)  
 Ca            2.451e-03
    Ca+2            2.345e-03   1.659e-03    -2.630    -2.780    -0.150     (0)  
@@ -36868,81 +36858,81 @@ Ca            2.451e-03
    CaCO3           5.461e-06   5.470e-06    -5.263    -5.262     0.001     (0)  
    CaH[13C]O3+     1.107e-06   1.015e-06    -5.956    -5.993    -0.037     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    Ca[13C]O3       6.075e-08   6.085e-08    -7.216    -7.216     0.001     (0)  
    CaCO2[18O]      3.269e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-H(0)          3.909e-40
-   H2              1.954e-40   1.958e-40   -39.709   -39.708     0.001     (0)  
-O(0)          2.172e-13
-   O2              1.082e-13   1.083e-13   -12.966   -12.965     0.001     (0)  
-   O[18O]          4.316e-16   4.323e-16   -15.365   -15.364     0.001     (0)  
+H(0)          7.840e-40
+   H2              3.920e-40   3.926e-40   -39.407   -39.406     0.001     (0)  
+O(0)          5.399e-14
+   O2              2.689e-14   2.693e-14   -13.570   -13.570     0.001     (0)  
+   O[18O]          1.073e-16   1.075e-16   -15.969   -15.969     0.001     (0)  
 [13C](-4)     0.000e+00
-   [13C]H4         0.000e+00   0.000e+00  -126.800  -126.799     0.001     (0)  
+   [13C]H4         0.000e+00   0.000e+00  -125.591  -125.590     0.001     (0)  
 [13C](4)      6.497e-05
    H[13C]O3-       5.240e-05   4.794e-05    -4.281    -4.319    -0.039     (0)  
    [13C]O2         1.100e-05   1.102e-05    -4.959    -4.958     0.001     (0)  
    CaH[13C]O3+     1.107e-06   1.015e-06    -5.956    -5.993    -0.037     (0)  
    H[13C]O2[18O]-   1.046e-07   9.566e-08    -6.981    -7.019    -0.039     (0)  
-   H[13C]O[18O]O-   1.046e-07   9.566e-08    -6.981    -7.019    -0.039     (0)  
    H[13C][18O]O2-   1.046e-07   9.566e-08    -6.981    -7.019    -0.039     (0)  
+   H[13C]O[18O]O-   1.046e-07   9.566e-08    -6.981    -7.019    -0.039     (0)  
    Ca[13C]O3       6.075e-08   6.085e-08    -7.216    -7.216     0.001     (0)  
    [13C]O[18O]     4.574e-08   4.581e-08    -7.340    -7.339     0.001     (0)  
    [13C]O3-2       3.116e-08   2.183e-08    -7.506    -7.661    -0.155     (0)  
-   CaH[13C]O2[18O]+   2.208e-09   2.025e-09    -8.656    -8.693    -0.037     (0)  
    CaH[13C]O[18O]O+   2.208e-09   2.025e-09    -8.656    -8.693    -0.037     (0)  
    CaH[13C][18O]O2+   2.208e-09   2.025e-09    -8.656    -8.693    -0.037     (0)  
+   CaH[13C]O2[18O]+   2.208e-09   2.025e-09    -8.656    -8.693    -0.037     (0)  
    Ca[13C]O2[18O]   3.636e-10   3.642e-10    -9.439    -9.439     0.001     (0)  
-   H[13C]O[18O]2-   2.086e-10   1.909e-10    -9.681    -9.719    -0.039     (0)  
-   H[13C][18O]2O-   2.086e-10   1.909e-10    -9.681    -9.719    -0.039     (0)  
    H[13C][18O]O[18O]-   2.086e-10   1.909e-10    -9.681    -9.719    -0.039     (0)  
+   H[13C][18O]2O-   2.086e-10   1.909e-10    -9.681    -9.719    -0.039     (0)  
+   H[13C]O[18O]2-   2.086e-10   1.909e-10    -9.681    -9.719    -0.039     (0)  
    [13C]O2[18O]-2   1.865e-10   1.307e-10    -9.729    -9.884    -0.155     (0)  
 [14C](-4)     0.000e+00
-   [14C]H4         0.000e+00   0.000e+00  -137.550  -137.549     0.001     (0)  
+   [14C]H4         0.000e+00   0.000e+00  -136.340  -136.340     0.001     (0)  
 [14C](4)      1.164e-15
    H[14C]O3-       9.402e-16   8.602e-16   -15.027   -15.065    -0.039     (0)  
    [14C]O2         1.956e-16   1.960e-16   -15.709   -15.708     0.001     (0)  
    CaH[14C]O3+     1.985e-17   1.821e-17   -16.702   -16.740    -0.037     (0)  
-   H[14C]O2[18O]-   1.876e-18   1.716e-18   -17.727   -17.765    -0.039     (0)  
-   H[14C]O[18O]O-   1.876e-18   1.716e-18   -17.727   -17.765    -0.039     (0)  
    H[14C][18O]O2-   1.876e-18   1.716e-18   -17.727   -17.765    -0.039     (0)  
+   H[14C]O[18O]O-   1.876e-18   1.716e-18   -17.727   -17.765    -0.039     (0)  
+   H[14C]O2[18O]-   1.876e-18   1.716e-18   -17.727   -17.765    -0.039     (0)  
    Ca[14C]O3       1.088e-18   1.090e-18   -17.963   -17.962     0.001     (0)  
    [14C]O[18O]     8.135e-19   8.149e-19   -18.090   -18.089     0.001     (0)  
    [14C]O3-2       5.583e-19   3.911e-19   -18.253   -18.408    -0.155     (0)  
    CaH[14C]O2[18O]+   3.961e-20   3.634e-20   -19.402   -19.440    -0.037     (0)  
-   CaH[14C]O[18O]O+   3.961e-20   3.634e-20   -19.402   -19.440    -0.037     (0)  
    CaH[14C][18O]O2+   3.961e-20   3.634e-20   -19.402   -19.440    -0.037     (0)  
+   CaH[14C]O[18O]O+   3.961e-20   3.634e-20   -19.402   -19.440    -0.037     (0)  
    Ca[14C]O2[18O]   6.515e-21   6.525e-21   -20.186   -20.185     0.001     (0)  
+   H[14C][18O]O[18O]-   3.743e-21   3.424e-21   -20.427   -20.465    -0.039     (0)  
    H[14C]O[18O]2-   3.743e-21   3.424e-21   -20.427   -20.465    -0.039     (0)  
    H[14C][18O]2O-   3.743e-21   3.424e-21   -20.427   -20.465    -0.039     (0)  
-   H[14C][18O]O[18O]-   3.743e-21   3.424e-21   -20.427   -20.465    -0.039     (0)  
    [14C]O2[18O]-2   3.342e-21   2.341e-21   -20.476   -20.631    -0.155     (0)  
 [18O](-2)     1.109e-01
    H2[18O]         1.108e-01   1.991e-03    -0.955    -2.701    -1.746     (0)  
    HCO2[18O]-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    HC[18O]O2-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
+   HCO[18O]O-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-[18O](0)      4.324e-16
-   O[18O]          4.316e-16   4.323e-16   -15.365   -15.364     0.001     (0)  
-   [18O]2          4.305e-19   4.312e-19   -18.366   -18.365     0.001     (0)  
+[18O](0)      1.075e-16
+   O[18O]          1.073e-16   1.075e-16   -15.969   -15.969     0.001     (0)  
+   [18O]2          1.070e-19   1.072e-19   -18.971   -18.970     0.001     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
   [13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
-  [13C]H4(g)     -123.94   -126.80   -2.86  [13C]H4
+  [13C]H4(g)     -122.73   -125.59   -2.86  [13C]H4
   [13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
   [13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
   [14C][18O]2(g)  -19.60    -21.11   -1.50  [14C][18O]2
-  [14C]H4(g)     -134.69   -137.55   -2.86  [14C]H4
+  [14C]H4(g)     -133.48   -136.34   -2.86  [14C]H4
   [14C]O2(g)      -14.24    -15.71   -1.47  [14C]O2
   [14C]O[18O](g)  -16.62    -18.41   -1.79  [14C]O[18O]
-  [18O]2(g)       -16.07    -18.37   -2.29  [18O]2
+  [18O]2(g)       -16.68    -18.97   -2.29  [18O]2
   C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
   Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
   Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
@@ -36956,14 +36946,14 @@ O(0)          2.172e-13
   CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
   CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
   Calcite          -0.01     -8.49   -8.48  CaCO3
-  CH4(g)         -121.98   -124.84   -2.86  CH4
+  CH4(g)         -120.77   -123.63   -2.86  CH4
   CO2(g)           -1.53     -3.00   -1.47  CO2
   CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-  H2(g)           -36.56    -39.71   -3.15  H2
+  H2(g)           -36.26    -39.41   -3.15  H2
   H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
   H2O(g)           -1.51     -0.00    1.51  H2O
-  O2(g)           -10.07    -12.97   -2.89  O2
-  O[18O](g)       -12.77    -15.67   -2.89  O[18O]
+  O2(g)           -10.68    -13.57   -2.89  O2
+  O[18O](g)       -13.38    -16.27   -2.89  O[18O]
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -37027,23 +37017,23 @@ Calcite                                     1.51e-02
 
      R(18O)              	 1.99519e-03	        -4.9914  permil    
      R(13C)              	 1.11259e-02	        -4.8591  permil    
-     R(14C)              	 1.94534e-13	         16.544  pmc       
+     R(14C)              	 1.94536e-13	         16.544  pmc       
      R(18O) H2O(l)       	 1.99519e-03	        -4.9929  permil    
      R(18O) OH-          	 1.92122e-03	         -41.88  permil    
      R(18O) H3O+         	 2.04132e-03	         18.015  permil    
      R(18O) O2(aq)       	 1.99519e-03	        -4.9929  permil    
      R(13C) CO2(aq)      	 1.10463e-02	        -11.981  permil    
-     R(14C) CO2(aq)      	 1.91758e-13	         16.307  pmc       
+     R(14C) CO2(aq)      	 1.91759e-13	         16.308  pmc       
      R(18O) CO2(aq)      	 2.07915e-03	         36.881  permil    
      R(18O) HCO3-        	 1.99519e-03	        -4.9929  permil    
      R(13C) HCO3-        	 1.11424e-02	        -3.3852  permil    
-     R(14C) HCO3-        	 1.95109e-13	         16.592  pmc       
+     R(14C) HCO3-        	 1.95110e-13	         16.593  pmc       
      R(18O) CO3-2        	 1.99519e-03	        -4.9929  permil    
      R(13C) CO3-2        	 1.11264e-02	        -4.8155  permil    
-     R(14C) CO3-2        	 1.94549e-13	         16.545  pmc       
+     R(14C) CO3-2        	 1.94551e-13	         16.545  pmc       
      R(18O) Calcite      	 2.05263e-03	         23.653  permil    
      R(13C) Calcite      	 1.11644e-02	        -1.4113  permil    
-     R(14C) Calcite      	 1.95883e-13	         16.658  pmc       
+     R(14C) Calcite      	 1.95884e-13	         16.658  pmc       
 
 --------------------------------Isotope Alphas---------------------------------
 
@@ -37053,12 +37043,12 @@ Calcite                                     1.51e-02
 
 Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
 Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
-Alpha 18O O2(aq)/H2O(l)                           1   -2.2375e-09             0
+Alpha 18O O2(aq)/H2O(l)                           1   -2.2571e-09             0
 Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1   -7.7716e-12             0
+Alpha 18O HCO3-/H2O(l)                            1    1.3323e-12             0
 Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
 Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1     -1.75e-09             0
+Alpha 18O CO3-2/H2O(l)                            1    -1.833e-09             0
 Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
 Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
 Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
@@ -37078,14 +37068,14 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.989      Charge balance
-                                       pe  =  11.297      Adjusted to redox equilibrium
+                                       pe  =  11.161      Adjusted to redox equilibrium
                         Activity of water  =   0.998
                  Ionic strength (mol/kgw)  =   7.138e-03
                        Mass of water (kg)  =   9.971e-01
                  Total alkalinity (eq/kg)  =   4.902e-03
                        Total CO2 (mol/kg)  =   5.840e-03
                          Temperature (°C)  =  25.00
-                  Electrical balance (eq)  =   1.824e-13
+                  Electrical balance (eq)  =   3.129e-13
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
                                Iterations  =   3
                                   Total H  = 1.110126e+02
@@ -37100,24 +37090,24 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
    OH-             1.063e-07   9.713e-08    -6.973    -7.013    -0.039     (0)  
    H2O             5.556e+01   9.980e-01     1.745    -0.001     0.000     18.07
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -124.887  -124.886     0.001     (0)  
+   CH4             0.000e+00   0.000e+00  -123.799  -123.798     0.001     (0)  
 C(4)          5.840e-03
    HCO3-           4.704e-03   4.303e-03    -2.328    -2.366    -0.039     (0)  
    CO2             9.958e-04   9.975e-04    -3.002    -3.001     0.001     (0)  
    CaHCO3+         9.932e-05   9.111e-05    -4.003    -4.040    -0.037     (0)  
-   HCO2[18O]-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    HC[18O]O2-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
+   HCO[18O]O-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
+   HCO2[18O]-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    CaCO3           5.461e-06   5.470e-06    -5.263    -5.262     0.001     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CO3-2           2.801e-06   1.962e-06    -5.553    -5.707    -0.155     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaCO2[18O]      3.269e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
+   HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HCO[18O]2-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HC[18O]2O-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
-   HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    CO2[18O]-2      1.677e-08   1.175e-08    -7.776    -7.930    -0.155     (0)  
 Ca            2.451e-03
    Ca+2            2.345e-03   1.659e-03    -2.630    -2.780    -0.150     (0)  
@@ -37125,50 +37115,50 @@ Ca            2.451e-03
    CaCO3           5.461e-06   5.470e-06    -5.263    -5.262     0.001     (0)  
    CaH[13C]O3+     1.107e-06   1.015e-06    -5.956    -5.993    -0.037     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    Ca[13C]O3       6.076e-08   6.086e-08    -7.216    -7.216     0.001     (0)  
    CaCO2[18O]      3.269e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-H(0)          3.810e-40
-   H2              1.905e-40   1.908e-40   -39.720   -39.719     0.001     (0)  
-O(0)          2.285e-13
-   O2              1.138e-13   1.140e-13   -12.944   -12.943     0.001     (0)  
-   O[18O]          4.542e-16   4.549e-16   -15.343   -15.342     0.001     (0)  
+H(0)          7.129e-40
+   H2              3.565e-40   3.570e-40   -39.448   -39.447     0.001     (0)  
+O(0)          6.529e-14
+   O2              3.251e-14   3.257e-14   -13.488   -13.487     0.001     (0)  
+   O[18O]          1.297e-16   1.300e-16   -15.887   -15.886     0.001     (0)  
 [13C](-4)     0.000e+00
-   [13C]H4         0.000e+00   0.000e+00  -126.844  -126.843     0.001     (0)  
+   [13C]H4         0.000e+00   0.000e+00  -125.756  -125.755     0.001     (0)  
 [13C](4)      6.498e-05
    H[13C]O3-       5.241e-05   4.795e-05    -4.281    -4.319    -0.039     (0)  
    [13C]O2         1.100e-05   1.102e-05    -4.959    -4.958     0.001     (0)  
    CaH[13C]O3+     1.107e-06   1.015e-06    -5.956    -5.993    -0.037     (0)  
-   H[13C]O2[18O]-   1.046e-07   9.566e-08    -6.981    -7.019    -0.039     (0)  
-   H[13C]O[18O]O-   1.046e-07   9.566e-08    -6.981    -7.019    -0.039     (0)  
    H[13C][18O]O2-   1.046e-07   9.566e-08    -6.981    -7.019    -0.039     (0)  
+   H[13C]O[18O]O-   1.046e-07   9.566e-08    -6.981    -7.019    -0.039     (0)  
+   H[13C]O2[18O]-   1.046e-07   9.566e-08    -6.981    -7.019    -0.039     (0)  
    Ca[13C]O3       6.076e-08   6.086e-08    -7.216    -7.216     0.001     (0)  
    [13C]O[18O]     4.574e-08   4.582e-08    -7.340    -7.339     0.001     (0)  
    [13C]O3-2       3.117e-08   2.183e-08    -7.506    -7.661    -0.155     (0)  
+   CaH[13C][18O]O2+   2.208e-09   2.026e-09    -8.656    -8.693    -0.037     (0)  
    CaH[13C]O2[18O]+   2.208e-09   2.026e-09    -8.656    -8.693    -0.037     (0)  
    CaH[13C]O[18O]O+   2.208e-09   2.026e-09    -8.656    -8.693    -0.037     (0)  
-   CaH[13C][18O]O2+   2.208e-09   2.026e-09    -8.656    -8.693    -0.037     (0)  
    Ca[13C]O2[18O]   3.637e-10   3.643e-10    -9.439    -9.439     0.001     (0)  
-   H[13C]O[18O]2-   2.086e-10   1.909e-10    -9.681    -9.719    -0.039     (0)  
-   H[13C][18O]2O-   2.086e-10   1.909e-10    -9.681    -9.719    -0.039     (0)  
    H[13C][18O]O[18O]-   2.086e-10   1.909e-10    -9.681    -9.719    -0.039     (0)  
+   H[13C][18O]2O-   2.086e-10   1.909e-10    -9.681    -9.719    -0.039     (0)  
+   H[13C]O[18O]2-   2.086e-10   1.909e-10    -9.681    -9.719    -0.039     (0)  
    [13C]O2[18O]-2   1.866e-10   1.307e-10    -9.729    -9.884    -0.155     (0)  
 [14C](-4)     0.000e+00
-   [14C]H4         0.000e+00   0.000e+00  -137.604  -137.604     0.001     (0)  
+   [14C]H4         0.000e+00   0.000e+00  -136.516  -136.515     0.001     (0)  
 [14C](4)      1.136e-15
    H[14C]O3-       9.177e-16   8.396e-16   -15.037   -15.076    -0.039     (0)  
    [14C]O2         1.910e-16   1.913e-16   -15.719   -15.718     0.001     (0)  
    CaH[14C]O3+     1.938e-17   1.778e-17   -16.713   -16.750    -0.037     (0)  
-   H[14C]O2[18O]-   1.831e-18   1.675e-18   -17.737   -17.776    -0.039     (0)  
-   H[14C]O[18O]O-   1.831e-18   1.675e-18   -17.737   -17.776    -0.039     (0)  
    H[14C][18O]O2-   1.831e-18   1.675e-18   -17.737   -17.776    -0.039     (0)  
+   H[14C]O[18O]O-   1.831e-18   1.675e-18   -17.737   -17.776    -0.039     (0)  
+   H[14C]O2[18O]-   1.831e-18   1.675e-18   -17.737   -17.776    -0.039     (0)  
    Ca[14C]O3       1.062e-18   1.064e-18   -17.974   -17.973     0.001     (0)  
    [14C]O[18O]     7.941e-19   7.954e-19   -18.100   -18.099     0.001     (0)  
    [14C]O3-2       5.450e-19   3.818e-19   -18.264   -18.418    -0.155     (0)  
-   CaH[14C]O2[18O]+   3.866e-20   3.547e-20   -19.413   -19.450    -0.037     (0)  
-   CaH[14C]O[18O]O+   3.866e-20   3.547e-20   -19.413   -19.450    -0.037     (0)  
-   CaH[14C][18O]O2+   3.866e-20   3.547e-20   -19.413   -19.450    -0.037     (0)  
+   CaH[14C]O2[18O]+   3.867e-20   3.547e-20   -19.413   -19.450    -0.037     (0)  
+   CaH[14C][18O]O2+   3.867e-20   3.547e-20   -19.413   -19.450    -0.037     (0)  
+   CaH[14C]O[18O]O+   3.867e-20   3.547e-20   -19.413   -19.450    -0.037     (0)  
    Ca[14C]O2[18O]   6.359e-21   6.369e-21   -20.197   -20.196     0.001     (0)  
    H[14C]O[18O]2-   3.653e-21   3.342e-21   -20.437   -20.476    -0.039     (0)  
    H[14C][18O]2O-   3.653e-21   3.342e-21   -20.437   -20.476    -0.039     (0)  
@@ -37177,29 +37167,29 @@ O(0)          2.285e-13
 [18O](-2)     1.109e-01
    H2[18O]         1.108e-01   1.991e-03    -0.955    -2.701    -1.746     (0)  
    HCO2[18O]-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    HC[18O]O2-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
+   HCO[18O]O-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-[18O](0)      4.551e-16
-   O[18O]          4.542e-16   4.549e-16   -15.343   -15.342     0.001     (0)  
-   [18O]2          4.531e-19   4.538e-19   -18.344   -18.343     0.001     (0)  
+   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+[18O](0)      1.300e-16
+   O[18O]          1.297e-16   1.300e-16   -15.887   -15.886     0.001     (0)  
+   [18O]2          1.294e-19   1.296e-19   -18.888   -18.887     0.001     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
   [13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
-  [13C]H4(g)     -123.98   -126.84   -2.86  [13C]H4
+  [13C]H4(g)     -122.89   -125.75   -2.86  [13C]H4
   [13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
   [13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
   [14C][18O]2(g)  -19.61    -21.12   -1.50  [14C][18O]2
-  [14C]H4(g)     -134.74   -137.60   -2.86  [14C]H4
+  [14C]H4(g)     -133.66   -136.52   -2.86  [14C]H4
   [14C]O2(g)      -14.25    -15.72   -1.47  [14C]O2
   [14C]O[18O](g)  -16.63    -18.42   -1.79  [14C]O[18O]
-  [18O]2(g)       -16.05    -18.34   -2.29  [18O]2
+  [18O]2(g)       -16.60    -18.89   -2.29  [18O]2
   C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
   Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
   Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
@@ -37213,14 +37203,14 @@ O(0)          2.285e-13
   CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
   CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
   Calcite          -0.01     -8.49   -8.48  CaCO3
-  CH4(g)         -122.03   -124.89   -2.86  CH4
+  CH4(g)         -120.94   -123.80   -2.86  CH4
   CO2(g)           -1.53     -3.00   -1.47  CO2
   CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-  H2(g)           -36.57    -39.72   -3.15  H2
+  H2(g)           -36.30    -39.45   -3.15  H2
   H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
   H2O(g)           -1.51     -0.00    1.51  H2O
-  O2(g)           -10.05    -12.94   -2.89  O2
-  O[18O](g)       -12.75    -15.64   -2.89  O[18O]
+  O2(g)           -10.59    -13.49   -2.89  O2
+  O[18O](g)       -13.29    -16.19   -2.89  O[18O]
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -37284,23 +37274,23 @@ Calcite                                     1.56e-02
 
      R(18O)              	 1.99519e-03	        -4.9912  permil    
      R(13C)              	 1.11268e-02	        -4.7781  permil    
-     R(14C)              	 1.89990e-13	         16.157  pmc       
+     R(14C)              	 1.89991e-13	         16.157  pmc       
      R(18O) H2O(l)       	 1.99519e-03	        -4.9927  permil    
      R(18O) OH-          	 1.92122e-03	         -41.88  permil    
      R(18O) H3O+         	 2.04132e-03	         18.015  permil    
      R(18O) O2(aq)       	 1.99519e-03	        -4.9927  permil    
      R(13C) CO2(aq)      	 1.10472e-02	          -11.9  permil    
-     R(14C) CO2(aq)      	 1.87278e-13	         15.927  pmc       
+     R(14C) CO2(aq)      	 1.87280e-13	         15.927  pmc       
      R(18O) CO2(aq)      	 2.07915e-03	         36.881  permil    
      R(18O) HCO3-        	 1.99519e-03	        -4.9927  permil    
      R(13C) HCO3-        	 1.11433e-02	        -3.3041  permil    
-     R(14C) HCO3-        	 1.90551e-13	         16.205  pmc       
+     R(14C) HCO3-        	 1.90552e-13	         16.205  pmc       
      R(18O) CO3-2        	 1.99519e-03	        -4.9927  permil    
      R(13C) CO3-2        	 1.11273e-02	        -4.7344  permil    
-     R(14C) CO3-2        	 1.90005e-13	         16.158  pmc       
+     R(14C) CO3-2        	 1.90006e-13	         16.159  pmc       
      R(18O) Calcite      	 2.05263e-03	         23.654  permil    
      R(13C) Calcite      	 1.11653e-02	          -1.33  permil    
-     R(14C) Calcite      	 1.91307e-13	         16.269  pmc       
+     R(14C) Calcite      	 1.91308e-13	         16.269  pmc       
 
 --------------------------------Isotope Alphas---------------------------------
 
@@ -37310,12 +37300,12 @@ Calcite                                     1.56e-02
 
 Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
 Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
-Alpha 18O O2(aq)/H2O(l)                           1   -2.2743e-09             0
+Alpha 18O O2(aq)/H2O(l)                           1   -2.2605e-09             0
 Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1   -4.4409e-13             0
+Alpha 18O HCO3-/H2O(l)                            1   -2.5535e-12             0
 Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
 Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1   -1.6824e-09             0
+Alpha 18O CO3-2/H2O(l)                            1    -1.562e-09             0
 Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
 Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
 Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
@@ -37335,14 +37325,14 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.989      Charge balance
-                                       pe  =  11.290      Adjusted to redox equilibrium
+                                       pe  =  11.162      Adjusted to redox equilibrium
                         Activity of water  =   0.998
                  Ionic strength (mol/kgw)  =   7.138e-03
                        Mass of water (kg)  =   9.971e-01
                  Total alkalinity (eq/kg)  =   4.902e-03
                        Total CO2 (mol/kg)  =   5.840e-03
                          Temperature (°C)  =  25.00
-                  Electrical balance (eq)  =   1.824e-13
+                  Electrical balance (eq)  =   3.129e-13
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
                                Iterations  =   3
                                   Total H  = 1.110126e+02
@@ -37357,13 +37347,13 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
    OH-             1.063e-07   9.713e-08    -6.973    -7.013    -0.039     (0)  
    H2O             5.556e+01   9.980e-01     1.745    -0.001     0.000     18.07
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -124.834  -124.833     0.001     (0)  
+   CH4             0.000e+00   0.000e+00  -123.810  -123.810     0.001     (0)  
 C(4)          5.840e-03
    HCO3-           4.704e-03   4.303e-03    -2.328    -2.366    -0.039     (0)  
    CO2             9.958e-04   9.975e-04    -3.002    -3.001     0.001     (0)  
    CaHCO3+         9.932e-05   9.111e-05    -4.003    -4.040    -0.037     (0)  
-   HCO2[18O]-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    HCO[18O]O-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
+   HCO2[18O]-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    HC[18O]O2-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    CaCO3           5.461e-06   5.470e-06    -5.263    -5.262     0.001     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
@@ -37372,9 +37362,9 @@ C(4)          5.840e-03
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaCO2[18O]      3.269e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
+   HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HCO[18O]2-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HC[18O]2O-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
-   HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    CO2[18O]-2      1.677e-08   1.175e-08    -7.776    -7.930    -0.155     (0)  
 Ca            2.451e-03
    Ca+2            2.345e-03   1.659e-03    -2.630    -2.780    -0.150     (0)  
@@ -37382,23 +37372,23 @@ Ca            2.451e-03
    CaCO3           5.461e-06   5.470e-06    -5.263    -5.262     0.001     (0)  
    CaH[13C]O3+     1.107e-06   1.015e-06    -5.956    -5.993    -0.037     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    Ca[13C]O3       6.076e-08   6.086e-08    -7.216    -7.216     0.001     (0)  
    CaCO2[18O]      3.269e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-H(0)          3.929e-40
-   H2              1.965e-40   1.968e-40   -39.707   -39.706     0.001     (0)  
-O(0)          2.149e-13
-   O2              1.070e-13   1.072e-13   -12.970   -12.970     0.001     (0)  
-   O[18O]          4.272e-16   4.279e-16   -15.369   -15.369     0.001     (0)  
+H(0)          7.082e-40
+   H2              3.541e-40   3.547e-40   -39.451   -39.450     0.001     (0)  
+O(0)          6.616e-14
+   O2              3.295e-14   3.300e-14   -13.482   -13.481     0.001     (0)  
+   O[18O]          1.315e-16   1.317e-16   -15.881   -15.880     0.001     (0)  
 [13C](-4)     0.000e+00
-   [13C]H4         0.000e+00   0.000e+00  -126.791  -126.790     0.001     (0)  
+   [13C]H4         0.000e+00   0.000e+00  -125.767  -125.766     0.001     (0)  
 [13C](4)      6.498e-05
    H[13C]O3-       5.241e-05   4.795e-05    -4.281    -4.319    -0.039     (0)  
    [13C]O2         1.100e-05   1.102e-05    -4.959    -4.958     0.001     (0)  
    CaH[13C]O3+     1.107e-06   1.015e-06    -5.956    -5.993    -0.037     (0)  
-   H[13C]O2[18O]-   1.046e-07   9.567e-08    -6.981    -7.019    -0.039     (0)  
    H[13C]O[18O]O-   1.046e-07   9.567e-08    -6.981    -7.019    -0.039     (0)  
+   H[13C]O2[18O]-   1.046e-07   9.567e-08    -6.981    -7.019    -0.039     (0)  
    H[13C][18O]O2-   1.046e-07   9.567e-08    -6.981    -7.019    -0.039     (0)  
    Ca[13C]O3       6.076e-08   6.086e-08    -7.216    -7.216     0.001     (0)  
    [13C]O[18O]     4.575e-08   4.582e-08    -7.340    -7.339     0.001     (0)  
@@ -37407,56 +37397,56 @@ O(0)          2.149e-13
    CaH[13C]O[18O]O+   2.208e-09   2.026e-09    -8.656    -8.693    -0.037     (0)  
    CaH[13C][18O]O2+   2.208e-09   2.026e-09    -8.656    -8.693    -0.037     (0)  
    Ca[13C]O2[18O]   3.637e-10   3.643e-10    -9.439    -9.439     0.001     (0)  
-   H[13C]O[18O]2-   2.086e-10   1.909e-10    -9.681    -9.719    -0.039     (0)  
-   H[13C][18O]2O-   2.086e-10   1.909e-10    -9.681    -9.719    -0.039     (0)  
    H[13C][18O]O[18O]-   2.086e-10   1.909e-10    -9.681    -9.719    -0.039     (0)  
+   H[13C][18O]2O-   2.086e-10   1.909e-10    -9.681    -9.719    -0.039     (0)  
+   H[13C]O[18O]2-   2.086e-10   1.909e-10    -9.681    -9.719    -0.039     (0)  
    [13C]O2[18O]-2   1.866e-10   1.307e-10    -9.729    -9.884    -0.155     (0)  
 [14C](-4)     0.000e+00
-   [14C]H4         0.000e+00   0.000e+00  -137.561  -137.561     0.001     (0)  
+   [14C]H4         0.000e+00   0.000e+00  -136.538  -136.537     0.001     (0)  
 [14C](4)      1.110e-15
    H[14C]O3-       8.963e-16   8.200e-16   -15.048   -15.086    -0.039     (0)  
    [14C]O2         1.865e-16   1.868e-16   -15.729   -15.729     0.001     (0)  
    CaH[14C]O3+     1.893e-17   1.736e-17   -16.723   -16.760    -0.037     (0)  
-   H[14C]O2[18O]-   1.788e-18   1.636e-18   -17.748   -17.786    -0.039     (0)  
-   H[14C]O[18O]O-   1.788e-18   1.636e-18   -17.748   -17.786    -0.039     (0)  
    H[14C][18O]O2-   1.788e-18   1.636e-18   -17.748   -17.786    -0.039     (0)  
+   H[14C]O[18O]O-   1.788e-18   1.636e-18   -17.748   -17.786    -0.039     (0)  
+   H[14C]O2[18O]-   1.788e-18   1.636e-18   -17.748   -17.786    -0.039     (0)  
    Ca[14C]O3       1.038e-18   1.039e-18   -17.984   -17.983     0.001     (0)  
    [14C]O[18O]     7.755e-19   7.768e-19   -18.110   -18.110     0.001     (0)  
-   [14C]O3-2       5.322e-19   3.729e-19   -18.274   -18.428    -0.155     (0)  
+   [14C]O3-2       5.323e-19   3.729e-19   -18.274   -18.428    -0.155     (0)  
    CaH[14C]O2[18O]+   3.776e-20   3.464e-20   -19.423   -19.460    -0.037     (0)  
-   CaH[14C]O[18O]O+   3.776e-20   3.464e-20   -19.423   -19.460    -0.037     (0)  
    CaH[14C][18O]O2+   3.776e-20   3.464e-20   -19.423   -19.460    -0.037     (0)  
+   CaH[14C]O[18O]O+   3.776e-20   3.464e-20   -19.423   -19.460    -0.037     (0)  
    Ca[14C]O2[18O]   6.210e-21   6.221e-21   -20.207   -20.206     0.001     (0)  
-   H[14C]O[18O]2-   3.568e-21   3.264e-21   -20.448   -20.486    -0.039     (0)  
    H[14C][18O]2O-   3.568e-21   3.264e-21   -20.448   -20.486    -0.039     (0)  
    H[14C][18O]O[18O]-   3.568e-21   3.264e-21   -20.448   -20.486    -0.039     (0)  
+   H[14C]O[18O]2-   3.568e-21   3.264e-21   -20.448   -20.486    -0.039     (0)  
    [14C]O2[18O]-2   3.186e-21   2.232e-21   -20.497   -20.651    -0.155     (0)  
 [18O](-2)     1.109e-01
    H2[18O]         1.108e-01   1.991e-03    -0.955    -2.701    -1.746     (0)  
    HCO2[18O]-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    HC[18O]O2-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
+   HCO[18O]O-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-[18O](0)      4.280e-16
-   O[18O]          4.272e-16   4.279e-16   -15.369   -15.369     0.001     (0)  
-   [18O]2          4.261e-19   4.268e-19   -18.370   -18.370     0.001     (0)  
+[18O](0)      1.317e-16
+   O[18O]          1.315e-16   1.317e-16   -15.881   -15.880     0.001     (0)  
+   [18O]2          1.312e-19   1.314e-19   -18.882   -18.881     0.001     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
   [13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
-  [13C]H4(g)     -123.93   -126.79   -2.86  [13C]H4
+  [13C]H4(g)     -122.91   -125.77   -2.86  [13C]H4
   [13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
   [13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
   [14C][18O]2(g)  -19.63    -21.13   -1.50  [14C][18O]2
-  [14C]H4(g)     -134.70   -137.56   -2.86  [14C]H4
+  [14C]H4(g)     -133.68   -136.54   -2.86  [14C]H4
   [14C]O2(g)      -14.26    -15.73   -1.47  [14C]O2
   [14C]O[18O](g)  -16.64    -18.43   -1.79  [14C]O[18O]
-  [18O]2(g)       -16.08    -18.37   -2.29  [18O]2
+  [18O]2(g)       -16.59    -18.88   -2.29  [18O]2
   C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
   Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
   Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
@@ -37470,14 +37460,14 @@ O(0)          2.149e-13
   CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
   CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
   Calcite          -0.01     -8.49   -8.48  CaCO3
-  CH4(g)         -121.97   -124.83   -2.86  CH4
+  CH4(g)         -120.95   -123.81   -2.86  CH4
   CO2(g)           -1.53     -3.00   -1.47  CO2
   CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-  H2(g)           -36.56    -39.71   -3.15  H2
+  H2(g)           -36.30    -39.45   -3.15  H2
   H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
   H2O(g)           -1.51     -0.00    1.51  H2O
-  O2(g)           -10.08    -12.97   -2.89  O2
-  O[18O](g)       -12.78    -15.67   -2.89  O[18O]
+  O2(g)           -10.59    -13.48   -2.89  O2
+  O[18O](g)       -13.29    -16.18   -2.89  O[18O]
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -37541,23 +37531,23 @@ Calcite                                     1.61e-02
 
      R(18O)              	 1.99519e-03	        -4.9911  permil    
      R(13C)              	 1.11276e-02	        -4.7007  permil    
-     R(14C)              	 1.85653e-13	         15.788  pmc       
+     R(14C)              	 1.85654e-13	         15.788  pmc       
      R(18O) H2O(l)       	 1.99519e-03	        -4.9926  permil    
      R(18O) OH-          	 1.92122e-03	         -41.88  permil    
      R(18O) H3O+         	 2.04132e-03	         18.015  permil    
      R(18O) O2(aq)       	 1.99519e-03	        -4.9926  permil    
      R(13C) CO2(aq)      	 1.10480e-02	        -11.824  permil    
-     R(14C) CO2(aq)      	 1.83003e-13	         15.563  pmc       
+     R(14C) CO2(aq)      	 1.83005e-13	         15.563  pmc       
      R(18O) CO2(aq)      	 2.07915e-03	         36.881  permil    
      R(18O) HCO3-        	 1.99519e-03	        -4.9926  permil    
      R(13C) HCO3-        	 1.11441e-02	        -3.2267  permil    
-     R(14C) HCO3-        	 1.86202e-13	         15.835  pmc       
+     R(14C) HCO3-        	 1.86203e-13	         15.835  pmc       
      R(18O) CO3-2        	 1.99519e-03	        -4.9926  permil    
      R(13C) CO3-2        	 1.11281e-02	        -4.6571  permil    
-     R(14C) CO3-2        	 1.85667e-13	          15.79  pmc       
+     R(14C) CO3-2        	 1.85669e-13	          15.79  pmc       
      R(18O) Calcite      	 2.05263e-03	         23.654  permil    
      R(13C) Calcite      	 1.11662e-02	        -1.2524  permil    
-     R(14C) Calcite      	 1.86940e-13	         15.898  pmc       
+     R(14C) Calcite      	 1.86941e-13	         15.898  pmc       
 
 --------------------------------Isotope Alphas---------------------------------
 
@@ -37567,12 +37557,12 @@ Calcite                                     1.61e-02
 
 Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
 Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
-Alpha 18O O2(aq)/H2O(l)                           1   -2.2512e-09             0
+Alpha 18O O2(aq)/H2O(l)                           1   -2.2686e-09             0
 Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1    -4.996e-12             0
+Alpha 18O HCO3-/H2O(l)                            1   -6.5503e-12             0
 Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
 Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1     -1.72e-09             0
+Alpha 18O CO3-2/H2O(l)                            1   -1.6639e-09             0
 Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
 Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
 Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
@@ -37592,14 +37582,14 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.989      Charge balance
-                                       pe  =  11.295      Adjusted to redox equilibrium
+                                       pe  =  11.186      Adjusted to redox equilibrium
                         Activity of water  =   0.998
                  Ionic strength (mol/kgw)  =   7.138e-03
                        Mass of water (kg)  =   9.971e-01
                  Total alkalinity (eq/kg)  =   4.902e-03
                        Total CO2 (mol/kg)  =   5.840e-03
                          Temperature (°C)  =  25.00
-                  Electrical balance (eq)  =   1.824e-13
+                  Electrical balance (eq)  =   3.129e-13
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
                                Iterations  =   3
                                   Total H  = 1.110126e+02
@@ -37614,24 +37604,24 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
    OH-             1.063e-07   9.713e-08    -6.973    -7.013    -0.039     (0)  
    H2O             5.556e+01   9.980e-01     1.745    -0.001     0.000     18.07
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -124.871  -124.871     0.001     (0)  
+   CH4             0.000e+00   0.000e+00  -124.003  -124.003     0.001     (0)  
 C(4)          5.840e-03
    HCO3-           4.704e-03   4.303e-03    -2.328    -2.366    -0.039     (0)  
    CO2             9.958e-04   9.975e-04    -3.002    -3.001     0.001     (0)  
    CaHCO3+         9.932e-05   9.111e-05    -4.003    -4.040    -0.037     (0)  
    HCO2[18O]-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    HC[18O]O2-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
+   HCO[18O]O-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    CaCO3           5.461e-06   5.470e-06    -5.263    -5.262     0.001     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CO3-2           2.801e-06   1.962e-06    -5.553    -5.707    -0.155     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaCO2[18O]      3.269e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
+   HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HCO[18O]2-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HC[18O]2O-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
-   HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    CO2[18O]-2      1.677e-08   1.175e-08    -7.776    -7.930    -0.155     (0)  
 Ca            2.451e-03
    Ca+2            2.345e-03   1.659e-03    -2.630    -2.780    -0.150     (0)  
@@ -37639,81 +37629,81 @@ Ca            2.451e-03
    CaCO3           5.461e-06   5.470e-06    -5.263    -5.262     0.001     (0)  
    CaH[13C]O3+     1.107e-06   1.015e-06    -5.956    -5.993    -0.037     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    Ca[13C]O3       6.077e-08   6.087e-08    -7.216    -7.216     0.001     (0)  
    CaCO2[18O]      3.269e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-H(0)          3.845e-40
-   H2              1.922e-40   1.926e-40   -39.716   -39.715     0.001     (0)  
-O(0)          2.245e-13
-   O2              1.118e-13   1.120e-13   -12.952   -12.951     0.001     (0)  
-   O[18O]          4.461e-16   4.468e-16   -15.351   -15.350     0.001     (0)  
+H(0)          6.338e-40
+   H2              3.169e-40   3.174e-40   -39.499   -39.498     0.001     (0)  
+O(0)          8.262e-14
+   O2              4.114e-14   4.121e-14   -13.386   -13.385     0.001     (0)  
+   O[18O]          1.642e-16   1.645e-16   -15.785   -15.784     0.001     (0)  
 [13C](-4)     0.000e+00
-   [13C]H4         0.000e+00   0.000e+00  -126.828  -126.827     0.001     (0)  
+   [13C]H4         0.000e+00   0.000e+00  -125.960  -125.959     0.001     (0)  
 [13C](4)      6.499e-05
    H[13C]O3-       5.242e-05   4.796e-05    -4.281    -4.319    -0.039     (0)  
    [13C]O2         1.100e-05   1.102e-05    -4.959    -4.958     0.001     (0)  
    CaH[13C]O3+     1.107e-06   1.015e-06    -5.956    -5.993    -0.037     (0)  
    H[13C]O2[18O]-   1.046e-07   9.568e-08    -6.981    -7.019    -0.039     (0)  
-   H[13C]O[18O]O-   1.046e-07   9.568e-08    -6.981    -7.019    -0.039     (0)  
    H[13C][18O]O2-   1.046e-07   9.568e-08    -6.981    -7.019    -0.039     (0)  
+   H[13C]O[18O]O-   1.046e-07   9.568e-08    -6.981    -7.019    -0.039     (0)  
    Ca[13C]O3       6.077e-08   6.087e-08    -7.216    -7.216     0.001     (0)  
    [13C]O[18O]     4.575e-08   4.582e-08    -7.340    -7.339     0.001     (0)  
    [13C]O3-2       3.117e-08   2.184e-08    -7.506    -7.661    -0.155     (0)  
-   CaH[13C]O2[18O]+   2.208e-09   2.026e-09    -8.656    -8.693    -0.037     (0)  
    CaH[13C]O[18O]O+   2.208e-09   2.026e-09    -8.656    -8.693    -0.037     (0)  
    CaH[13C][18O]O2+   2.208e-09   2.026e-09    -8.656    -8.693    -0.037     (0)  
+   CaH[13C]O2[18O]+   2.208e-09   2.026e-09    -8.656    -8.693    -0.037     (0)  
    Ca[13C]O2[18O]   3.637e-10   3.643e-10    -9.439    -9.439     0.001     (0)  
-   H[13C]O[18O]2-   2.087e-10   1.909e-10    -9.681    -9.719    -0.039     (0)  
-   H[13C][18O]2O-   2.087e-10   1.909e-10    -9.681    -9.719    -0.039     (0)  
    H[13C][18O]O[18O]-   2.087e-10   1.909e-10    -9.681    -9.719    -0.039     (0)  
+   H[13C][18O]2O-   2.087e-10   1.909e-10    -9.681    -9.719    -0.039     (0)  
+   H[13C]O[18O]2-   2.087e-10   1.909e-10    -9.681    -9.719    -0.039     (0)  
    [13C]O2[18O]-2   1.866e-10   1.307e-10    -9.729    -9.884    -0.155     (0)  
 [14C](-4)     0.000e+00
-   [14C]H4         0.000e+00   0.000e+00  -137.609  -137.608     0.001     (0)  
+   [14C]H4         0.000e+00   0.000e+00  -136.741  -136.740     0.001     (0)  
 [14C](4)      1.084e-15
    H[14C]O3-       8.758e-16   8.013e-16   -15.058   -15.096    -0.039     (0)  
    [14C]O2         1.822e-16   1.825e-16   -15.739   -15.739     0.001     (0)  
    CaH[14C]O3+     1.849e-17   1.697e-17   -16.733   -16.770    -0.037     (0)  
-   H[14C]O2[18O]-   1.747e-18   1.599e-18   -17.758   -17.796    -0.039     (0)  
-   H[14C]O[18O]O-   1.747e-18   1.599e-18   -17.758   -17.796    -0.039     (0)  
    H[14C][18O]O2-   1.747e-18   1.599e-18   -17.758   -17.796    -0.039     (0)  
+   H[14C]O[18O]O-   1.747e-18   1.599e-18   -17.758   -17.796    -0.039     (0)  
+   H[14C]O2[18O]-   1.747e-18   1.599e-18   -17.758   -17.796    -0.039     (0)  
    Ca[14C]O3       1.014e-18   1.016e-18   -17.994   -17.993     0.001     (0)  
    [14C]O[18O]     7.578e-19   7.591e-19   -18.120   -18.120     0.001     (0)  
    [14C]O3-2       5.201e-19   3.644e-19   -18.284   -18.438    -0.155     (0)  
    CaH[14C]O2[18O]+   3.690e-20   3.385e-20   -19.433   -19.470    -0.037     (0)  
-   CaH[14C]O[18O]O+   3.690e-20   3.385e-20   -19.433   -19.470    -0.037     (0)  
    CaH[14C][18O]O2+   3.690e-20   3.385e-20   -19.433   -19.470    -0.037     (0)  
+   CaH[14C]O[18O]O+   3.690e-20   3.385e-20   -19.433   -19.470    -0.037     (0)  
    Ca[14C]O2[18O]   6.069e-21   6.079e-21   -20.217   -20.216     0.001     (0)  
+   H[14C][18O]O[18O]-   3.486e-21   3.190e-21   -20.458   -20.496    -0.039     (0)  
    H[14C]O[18O]2-   3.486e-21   3.190e-21   -20.458   -20.496    -0.039     (0)  
    H[14C][18O]2O-   3.486e-21   3.190e-21   -20.458   -20.496    -0.039     (0)  
-   H[14C][18O]O[18O]-   3.486e-21   3.190e-21   -20.458   -20.496    -0.039     (0)  
    [14C]O2[18O]-2   3.113e-21   2.181e-21   -20.507   -20.661    -0.155     (0)  
 [18O](-2)     1.109e-01
    H2[18O]         1.108e-01   1.991e-03    -0.955    -2.701    -1.746     (0)  
    HCO2[18O]-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    HC[18O]O2-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
+   HCO[18O]O-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-[18O](0)      4.469e-16
-   O[18O]          4.461e-16   4.468e-16   -15.351   -15.350     0.001     (0)  
-   [18O]2          4.450e-19   4.457e-19   -18.352   -18.351     0.001     (0)  
+   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+[18O](0)      1.645e-16
+   O[18O]          1.642e-16   1.645e-16   -15.785   -15.784     0.001     (0)  
+   [18O]2          1.638e-19   1.641e-19   -18.786   -18.785     0.001     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
   [13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
-  [13C]H4(g)     -123.97   -126.83   -2.86  [13C]H4
+  [13C]H4(g)     -123.10   -125.96   -2.86  [13C]H4
   [13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
   [13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
   [14C][18O]2(g)  -19.64    -21.14   -1.50  [14C][18O]2
-  [14C]H4(g)     -134.75   -137.61   -2.86  [14C]H4
+  [14C]H4(g)     -133.88   -136.74   -2.86  [14C]H4
   [14C]O2(g)      -14.27    -15.74   -1.47  [14C]O2
   [14C]O[18O](g)  -16.65    -18.44   -1.79  [14C]O[18O]
-  [18O]2(g)       -16.06    -18.35   -2.29  [18O]2
+  [18O]2(g)       -16.49    -18.79   -2.29  [18O]2
   C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
   Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
   Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
@@ -37727,14 +37717,14 @@ O(0)          2.245e-13
   CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
   CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
   Calcite          -0.01     -8.49   -8.48  CaCO3
-  CH4(g)         -122.01   -124.87   -2.86  CH4
+  CH4(g)         -121.14   -124.00   -2.86  CH4
   CO2(g)           -1.53     -3.00   -1.47  CO2
   CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-  H2(g)           -36.57    -39.72   -3.15  H2
+  H2(g)           -36.35    -39.50   -3.15  H2
   H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
   H2O(g)           -1.51     -0.00    1.51  H2O
-  O2(g)           -10.06    -12.95   -2.89  O2
-  O[18O](g)       -12.76    -15.65   -2.89  O[18O]
+  O2(g)           -10.49    -13.38   -2.89  O2
+  O[18O](g)       -13.19    -16.08   -2.89  O[18O]
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -37798,23 +37788,23 @@ Calcite                                     1.66e-02
 
      R(18O)              	 1.99519e-03	        -4.9909  permil    
      R(13C)              	 1.11285e-02	        -4.6269  permil    
-     R(14C)              	 1.81510e-13	         15.436  pmc       
+     R(14C)              	 1.81511e-13	         15.436  pmc       
      R(18O) H2O(l)       	 1.99519e-03	        -4.9925  permil    
      R(18O) OH-          	 1.92122e-03	         -41.88  permil    
      R(18O) H3O+         	 2.04132e-03	         18.015  permil    
      R(18O) O2(aq)       	 1.99519e-03	        -4.9925  permil    
      R(13C) CO2(aq)      	 1.10488e-02	         -11.75  permil    
-     R(14C) CO2(aq)      	 1.78919e-13	         15.216  pmc       
+     R(14C) CO2(aq)      	 1.78920e-13	         15.216  pmc       
      R(18O) CO2(aq)      	 2.07915e-03	         36.881  permil    
      R(18O) HCO3-        	 1.99519e-03	        -4.9925  permil    
      R(13C) HCO3-        	 1.11450e-02	        -3.1527  permil    
-     R(14C) HCO3-        	 1.82046e-13	         15.482  pmc       
+     R(14C) HCO3-        	 1.82047e-13	         15.482  pmc       
      R(18O) CO3-2        	 1.99519e-03	        -4.9925  permil    
      R(13C) CO3-2        	 1.11290e-02	        -4.5833  permil    
-     R(14C) CO3-2        	 1.81524e-13	         15.437  pmc       
+     R(14C) CO3-2        	 1.81525e-13	         15.437  pmc       
      R(18O) Calcite      	 2.05263e-03	         23.654  permil    
      R(13C) Calcite      	 1.11670e-02	        -1.1783  permil    
-     R(14C) Calcite      	 1.82768e-13	         15.543  pmc       
+     R(14C) Calcite      	 1.82769e-13	         15.543  pmc       
 
 --------------------------------Isotope Alphas---------------------------------
 
@@ -37824,12 +37814,12 @@ Calcite                                     1.66e-02
 
 Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
 Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
-Alpha 18O O2(aq)/H2O(l)                           1   -2.2639e-09             0
+Alpha 18O O2(aq)/H2O(l)                           1   -2.2816e-09             0
 Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1   -1.9984e-12             0
+Alpha 18O HCO3-/H2O(l)                            1   -2.9976e-12             0
 Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
 Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1   -1.7805e-09             0
+Alpha 18O CO3-2/H2O(l)                            1   -1.8633e-09             0
 Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
 Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
 Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
@@ -37849,14 +37839,14 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.989      Charge balance
-                                       pe  =  11.313      Adjusted to redox equilibrium
+                                       pe  =  11.229      Adjusted to redox equilibrium
                         Activity of water  =   0.998
                  Ionic strength (mol/kgw)  =   7.138e-03
                        Mass of water (kg)  =   9.971e-01
                  Total alkalinity (eq/kg)  =   4.902e-03
                        Total CO2 (mol/kg)  =   5.840e-03
                          Temperature (°C)  =  25.00
-                  Electrical balance (eq)  =   1.824e-13
+                  Electrical balance (eq)  =   3.129e-13
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
                                Iterations  =   3
                                   Total H  = 1.110126e+02
@@ -37871,14 +37861,14 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
    OH-             1.063e-07   9.713e-08    -6.973    -7.013    -0.039     (0)  
    H2O             5.556e+01   9.980e-01     1.745    -0.001     0.000     18.07
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -125.015  -125.014     0.001     (0)  
+   CH4             0.000e+00   0.000e+00  -124.347  -124.347     0.001     (0)  
 C(4)          5.840e-03
    HCO3-           4.704e-03   4.303e-03    -2.328    -2.366    -0.039     (0)  
    CO2             9.958e-04   9.975e-04    -3.002    -3.001     0.001     (0)  
    CaHCO3+         9.932e-05   9.111e-05    -4.003    -4.040    -0.037     (0)  
-   HCO2[18O]-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    HC[18O]O2-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
+   HCO[18O]O-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
+   HCO2[18O]-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    CaCO3           5.461e-06   5.470e-06    -5.263    -5.262     0.001     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CO3-2           2.801e-06   1.962e-06    -5.553    -5.707    -0.155     (0)  
@@ -37886,9 +37876,9 @@ C(4)          5.840e-03
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaCO2[18O]      3.269e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
+   HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HCO[18O]2-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HC[18O]2O-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
-   HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    CO2[18O]-2      1.677e-08   1.175e-08    -7.776    -7.930    -0.155     (0)  
 Ca            2.451e-03
    Ca+2            2.345e-03   1.659e-03    -2.630    -2.780    -0.150     (0)  
@@ -37896,50 +37886,50 @@ Ca            2.451e-03
    CaCO3           5.461e-06   5.470e-06    -5.263    -5.262     0.001     (0)  
    CaH[13C]O3+     1.107e-06   1.015e-06    -5.956    -5.993    -0.037     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    Ca[13C]O3       6.077e-08   6.087e-08    -7.216    -7.216     0.001     (0)  
    CaCO2[18O]      3.269e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-H(0)          3.541e-40
-   H2              1.770e-40   1.773e-40   -39.752   -39.751     0.001     (0)  
-O(0)          2.647e-13
-   O2              1.318e-13   1.320e-13   -12.880   -12.879     0.001     (0)  
-   O[18O]          5.260e-16   5.268e-16   -15.279   -15.278     0.001     (0)  
+H(0)          5.199e-40
+   H2              2.599e-40   2.604e-40   -39.585   -39.584     0.001     (0)  
+O(0)          1.228e-13
+   O2              6.114e-14   6.124e-14   -13.214   -13.213     0.001     (0)  
+   O[18O]          2.440e-16   2.444e-16   -15.613   -15.612     0.001     (0)  
 [13C](-4)     0.000e+00
-   [13C]H4         0.000e+00   0.000e+00  -126.971  -126.971     0.001     (0)  
+   [13C]H4         0.000e+00   0.000e+00  -126.304  -126.303     0.001     (0)  
 [13C](4)      6.499e-05
    H[13C]O3-       5.242e-05   4.796e-05    -4.280    -4.319    -0.039     (0)  
    [13C]O2         1.100e-05   1.102e-05    -4.959    -4.958     0.001     (0)  
    CaH[13C]O3+     1.107e-06   1.015e-06    -5.956    -5.993    -0.037     (0)  
-   H[13C]O2[18O]-   1.046e-07   9.569e-08    -6.981    -7.019    -0.039     (0)  
-   H[13C]O[18O]O-   1.046e-07   9.569e-08    -6.981    -7.019    -0.039     (0)  
    H[13C][18O]O2-   1.046e-07   9.569e-08    -6.981    -7.019    -0.039     (0)  
+   H[13C]O[18O]O-   1.046e-07   9.569e-08    -6.981    -7.019    -0.039     (0)  
+   H[13C]O2[18O]-   1.046e-07   9.569e-08    -6.981    -7.019    -0.039     (0)  
    Ca[13C]O3       6.077e-08   6.087e-08    -7.216    -7.216     0.001     (0)  
    [13C]O[18O]     4.575e-08   4.583e-08    -7.340    -7.339     0.001     (0)  
    [13C]O3-2       3.117e-08   2.184e-08    -7.506    -7.661    -0.155     (0)  
+   CaH[13C][18O]O2+   2.209e-09   2.026e-09    -8.656    -8.693    -0.037     (0)  
    CaH[13C]O2[18O]+   2.209e-09   2.026e-09    -8.656    -8.693    -0.037     (0)  
    CaH[13C]O[18O]O+   2.209e-09   2.026e-09    -8.656    -8.693    -0.037     (0)  
-   CaH[13C][18O]O2+   2.209e-09   2.026e-09    -8.656    -8.693    -0.037     (0)  
    Ca[13C]O2[18O]   3.638e-10   3.644e-10    -9.439    -9.438     0.001     (0)  
-   H[13C]O[18O]2-   2.087e-10   1.909e-10    -9.681    -9.719    -0.039     (0)  
-   H[13C][18O]2O-   2.087e-10   1.909e-10    -9.681    -9.719    -0.039     (0)  
    H[13C][18O]O[18O]-   2.087e-10   1.909e-10    -9.681    -9.719    -0.039     (0)  
+   H[13C][18O]2O-   2.087e-10   1.909e-10    -9.681    -9.719    -0.039     (0)  
+   H[13C]O[18O]2-   2.087e-10   1.909e-10    -9.681    -9.719    -0.039     (0)  
    [13C]O2[18O]-2   1.866e-10   1.307e-10    -9.729    -9.884    -0.155     (0)  
 [14C](-4)     0.000e+00
-   [14C]H4         0.000e+00   0.000e+00  -137.762  -137.761     0.001     (0)  
+   [14C]H4         0.000e+00   0.000e+00  -137.095  -137.094     0.001     (0)  
 [14C](4)      1.060e-15
    H[14C]O3-       8.563e-16   7.834e-16   -15.067   -15.106    -0.039     (0)  
    [14C]O2         1.782e-16   1.785e-16   -15.749   -15.748     0.001     (0)  
    CaH[14C]O3+     1.808e-17   1.659e-17   -16.743   -16.780    -0.037     (0)  
-   H[14C]O2[18O]-   1.708e-18   1.563e-18   -17.767   -17.806    -0.039     (0)  
-   H[14C]O[18O]O-   1.708e-18   1.563e-18   -17.767   -17.806    -0.039     (0)  
    H[14C][18O]O2-   1.708e-18   1.563e-18   -17.767   -17.806    -0.039     (0)  
+   H[14C]O[18O]O-   1.708e-18   1.563e-18   -17.767   -17.806    -0.039     (0)  
+   H[14C]O2[18O]-   1.708e-18   1.563e-18   -17.767   -17.806    -0.039     (0)  
    Ca[14C]O3       9.912e-19   9.929e-19   -18.004   -18.003     0.001     (0)  
    [14C]O[18O]     7.409e-19   7.421e-19   -18.130   -18.130     0.001     (0)  
    [14C]O3-2       5.085e-19   3.562e-19   -18.294   -18.448    -0.155     (0)  
    CaH[14C]O2[18O]+   3.608e-20   3.309e-20   -19.443   -19.480    -0.037     (0)  
-   CaH[14C]O[18O]O+   3.608e-20   3.309e-20   -19.443   -19.480    -0.037     (0)  
    CaH[14C][18O]O2+   3.608e-20   3.309e-20   -19.443   -19.480    -0.037     (0)  
+   CaH[14C]O[18O]O+   3.608e-20   3.309e-20   -19.443   -19.480    -0.037     (0)  
    Ca[14C]O2[18O]   5.933e-21   5.943e-21   -20.227   -20.226     0.001     (0)  
    H[14C]O[18O]2-   3.409e-21   3.118e-21   -20.467   -20.506    -0.039     (0)  
    H[14C][18O]2O-   3.409e-21   3.118e-21   -20.467   -20.506    -0.039     (0)  
@@ -37948,29 +37938,29 @@ O(0)          2.647e-13
 [18O](-2)     1.109e-01
    H2[18O]         1.108e-01   1.991e-03    -0.955    -2.701    -1.746     (0)  
    HCO2[18O]-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    HC[18O]O2-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
+   HCO[18O]O-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-[18O](0)      5.270e-16
-   O[18O]          5.260e-16   5.268e-16   -15.279   -15.278     0.001     (0)  
-   [18O]2          5.247e-19   5.256e-19   -18.280   -18.279     0.001     (0)  
+[18O](0)      2.445e-16
+   O[18O]          2.440e-16   2.444e-16   -15.613   -15.612     0.001     (0)  
+   [18O]2          2.434e-19   2.438e-19   -18.614   -18.613     0.001     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
   [13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
-  [13C]H4(g)     -124.11   -126.97   -2.86  [13C]H4
+  [13C]H4(g)     -123.44   -126.30   -2.86  [13C]H4
   [13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
   [13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
   [14C][18O]2(g)  -19.64    -21.15   -1.50  [14C][18O]2
-  [14C]H4(g)     -134.90   -137.76   -2.86  [14C]H4
+  [14C]H4(g)     -134.23   -137.09   -2.86  [14C]H4
   [14C]O2(g)      -14.28    -15.75   -1.47  [14C]O2
   [14C]O[18O](g)  -16.66    -18.45   -1.79  [14C]O[18O]
-  [18O]2(g)       -15.99    -18.28   -2.29  [18O]2
+  [18O]2(g)       -16.32    -18.61   -2.29  [18O]2
   C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
   Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
   Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
@@ -37984,14 +37974,14 @@ O(0)          2.647e-13
   CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
   CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
   Calcite          -0.01     -8.49   -8.48  CaCO3
-  CH4(g)         -122.15   -125.01   -2.86  CH4
+  CH4(g)         -121.49   -124.35   -2.86  CH4
   CO2(g)           -1.53     -3.00   -1.47  CO2
   CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-  H2(g)           -36.60    -39.75   -3.15  H2
+  H2(g)           -36.43    -39.58   -3.15  H2
   H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
   H2O(g)           -1.51     -0.00    1.51  H2O
-  O2(g)            -9.99    -12.88   -2.89  O2
-  O[18O](g)       -12.69    -15.58   -2.89  O[18O]
+  O2(g)           -10.32    -13.21   -2.89  O2
+  O[18O](g)       -13.02    -15.91   -2.89  O[18O]
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -38055,23 +38045,23 @@ Calcite                                     1.71e-02
 
      R(18O)              	 1.99519e-03	        -4.9908  permil    
      R(13C)              	 1.11293e-02	        -4.5562  permil    
-     R(14C)              	 1.77548e-13	         15.099  pmc       
+     R(14C)              	 1.77549e-13	         15.099  pmc       
      R(18O) H2O(l)       	 1.99519e-03	        -4.9923  permil    
      R(18O) OH-          	 1.92122e-03	         -41.88  permil    
      R(18O) H3O+         	 2.04132e-03	         18.016  permil    
      R(18O) O2(aq)       	 1.99519e-03	        -4.9923  permil    
      R(13C) CO2(aq)      	 1.10496e-02	         -11.68  permil    
-     R(14C) CO2(aq)      	 1.75013e-13	         14.884  pmc       
+     R(14C) CO2(aq)      	 1.75015e-13	         14.884  pmc       
      R(18O) CO2(aq)      	 2.07916e-03	         36.882  permil    
      R(18O) HCO3-        	 1.99519e-03	        -4.9923  permil    
      R(13C) HCO3-        	 1.11457e-02	        -3.0819  permil    
-     R(14C) HCO3-        	 1.78072e-13	         15.144  pmc       
+     R(14C) HCO3-        	 1.78073e-13	         15.144  pmc       
      R(18O) CO3-2        	 1.99519e-03	        -4.9923  permil    
      R(13C) CO3-2        	 1.11297e-02	        -4.5126  permil    
-     R(14C) CO3-2        	 1.77561e-13	           15.1  pmc       
+     R(14C) CO3-2        	 1.77562e-13	           15.1  pmc       
      R(18O) Calcite      	 2.05263e-03	         23.654  permil    
      R(13C) Calcite      	 1.11678e-02	        -1.1074  permil    
-     R(14C) Calcite      	 1.78778e-13	         15.204  pmc       
+     R(14C) Calcite      	 1.78779e-13	         15.204  pmc       
 
 --------------------------------Isotope Alphas---------------------------------
 
@@ -38081,12 +38071,12 @@ Calcite                                     1.71e-02
 
 Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
 Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
-Alpha 18O O2(aq)/H2O(l)                           1   -2.2495e-09             0
+Alpha 18O O2(aq)/H2O(l)                           1   -2.2656e-09             0
 Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1   -7.7716e-12             0
+Alpha 18O HCO3-/H2O(l)                            1   -3.4417e-12             0
 Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
 Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1   -1.8121e-09             0
+Alpha 18O CO3-2/H2O(l)                            1   -1.8223e-09             0
 Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
 Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
 Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
@@ -38106,14 +38096,14 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.989      Charge balance
-                                       pe  =  11.322      Adjusted to redox equilibrium
+                                       pe  =  11.244      Adjusted to redox equilibrium
                         Activity of water  =   0.998
                  Ionic strength (mol/kgw)  =   7.138e-03
                        Mass of water (kg)  =   9.971e-01
                  Total alkalinity (eq/kg)  =   4.902e-03
                        Total CO2 (mol/kg)  =   5.840e-03
                          Temperature (°C)  =  25.00
-                  Electrical balance (eq)  =   1.824e-13
+                  Electrical balance (eq)  =   3.129e-13
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
                                Iterations  =   3
                                   Total H  = 1.110126e+02
@@ -38128,24 +38118,24 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
    OH-             1.063e-07   9.713e-08    -6.973    -7.013    -0.039     (0)  
    H2O             5.556e+01   9.980e-01     1.745    -0.001     0.000     18.07
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -125.091  -125.090     0.001     (0)  
+   CH4             0.000e+00   0.000e+00  -124.460  -124.459     0.001     (0)  
 C(4)          5.840e-03
    HCO3-           4.704e-03   4.303e-03    -2.328    -2.366    -0.039     (0)  
    CO2             9.958e-04   9.975e-04    -3.002    -3.001     0.001     (0)  
    CaHCO3+         9.932e-05   9.111e-05    -4.003    -4.040    -0.037     (0)  
-   HCO2[18O]-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    HCO[18O]O-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
+   HCO2[18O]-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    HC[18O]O2-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    CaCO3           5.461e-06   5.470e-06    -5.263    -5.262     0.001     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CO3-2           2.801e-06   1.962e-06    -5.553    -5.707    -0.155     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaCO2[18O]      3.269e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
+   HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HCO[18O]2-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HC[18O]2O-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
-   HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    CO2[18O]-2      1.677e-08   1.175e-08    -7.776    -7.930    -0.155     (0)  
 Ca            2.451e-03
    Ca+2            2.345e-03   1.659e-03    -2.630    -2.780    -0.150     (0)  
@@ -38153,23 +38143,23 @@ Ca            2.451e-03
    CaCO3           5.461e-06   5.470e-06    -5.263    -5.262     0.001     (0)  
    CaH[13C]O3+     1.107e-06   1.016e-06    -5.956    -5.993    -0.037     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    Ca[13C]O3       6.078e-08   6.088e-08    -7.216    -7.216     0.001     (0)  
    CaCO2[18O]      3.269e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-H(0)          3.389e-40
-   H2              1.695e-40   1.697e-40   -39.771   -39.770     0.001     (0)  
-O(0)          2.889e-13
-   O2              1.439e-13   1.441e-13   -12.842   -12.841     0.001     (0)  
-   O[18O]          5.741e-16   5.750e-16   -15.241   -15.240     0.001     (0)  
+H(0)          4.873e-40
+   H2              2.436e-40   2.440e-40   -39.613   -39.613     0.001     (0)  
+O(0)          1.397e-13
+   O2              6.959e-14   6.971e-14   -13.157   -13.157     0.001     (0)  
+   O[18O]          2.777e-16   2.782e-16   -15.556   -15.556     0.001     (0)  
 [13C](-4)     0.000e+00
-   [13C]H4         0.000e+00   0.000e+00  -127.047  -127.047     0.001     (0)  
+   [13C]H4         0.000e+00   0.000e+00  -126.417  -126.416     0.001     (0)  
 [13C](4)      6.499e-05
    H[13C]O3-       5.242e-05   4.796e-05    -4.280    -4.319    -0.039     (0)  
    [13C]O2         1.100e-05   1.102e-05    -4.958    -4.958     0.001     (0)  
    CaH[13C]O3+     1.107e-06   1.016e-06    -5.956    -5.993    -0.037     (0)  
-   H[13C]O2[18O]-   1.046e-07   9.569e-08    -6.980    -7.019    -0.039     (0)  
    H[13C]O[18O]O-   1.046e-07   9.569e-08    -6.980    -7.019    -0.039     (0)  
+   H[13C]O2[18O]-   1.046e-07   9.569e-08    -6.980    -7.019    -0.039     (0)  
    H[13C][18O]O2-   1.046e-07   9.569e-08    -6.980    -7.019    -0.039     (0)  
    Ca[13C]O3       6.078e-08   6.088e-08    -7.216    -7.216     0.001     (0)  
    [13C]O[18O]     4.576e-08   4.583e-08    -7.340    -7.339     0.001     (0)  
@@ -38178,56 +38168,56 @@ O(0)          2.889e-13
    CaH[13C]O[18O]O+   2.209e-09   2.026e-09    -8.656    -8.693    -0.037     (0)  
    CaH[13C][18O]O2+   2.209e-09   2.026e-09    -8.656    -8.693    -0.037     (0)  
    Ca[13C]O2[18O]   3.638e-10   3.644e-10    -9.439    -9.438     0.001     (0)  
-   H[13C]O[18O]2-   2.087e-10   1.909e-10    -9.680    -9.719    -0.039     (0)  
-   H[13C][18O]2O-   2.087e-10   1.909e-10    -9.680    -9.719    -0.039     (0)  
    H[13C][18O]O[18O]-   2.087e-10   1.909e-10    -9.680    -9.719    -0.039     (0)  
+   H[13C][18O]2O-   2.087e-10   1.909e-10    -9.680    -9.719    -0.039     (0)  
+   H[13C]O[18O]2-   2.087e-10   1.909e-10    -9.680    -9.719    -0.039     (0)  
    [13C]O2[18O]-2   1.866e-10   1.307e-10    -9.729    -9.884    -0.155     (0)  
 [14C](-4)     0.000e+00
-   [14C]H4         0.000e+00   0.000e+00  -137.848  -137.847     0.001     (0)  
+   [14C]H4         0.000e+00   0.000e+00  -137.217  -137.216     0.001     (0)  
 [14C](4)      1.037e-15
    H[14C]O3-       8.376e-16   7.663e-16   -15.077   -15.116    -0.039     (0)  
    [14C]O2         1.743e-16   1.746e-16   -15.759   -15.758     0.001     (0)  
    CaH[14C]O3+     1.769e-17   1.622e-17   -16.752   -16.790    -0.037     (0)  
-   H[14C]O2[18O]-   1.671e-18   1.529e-18   -17.777   -17.816    -0.039     (0)  
-   H[14C]O[18O]O-   1.671e-18   1.529e-18   -17.777   -17.816    -0.039     (0)  
    H[14C][18O]O2-   1.671e-18   1.529e-18   -17.777   -17.816    -0.039     (0)  
+   H[14C]O[18O]O-   1.671e-18   1.529e-18   -17.777   -17.816    -0.039     (0)  
+   H[14C]O2[18O]-   1.671e-18   1.529e-18   -17.777   -17.816    -0.039     (0)  
    Ca[14C]O3       9.696e-19   9.712e-19   -18.013   -18.013     0.001     (0)  
    [14C]O[18O]     7.247e-19   7.259e-19   -18.140   -18.139     0.001     (0)  
    [14C]O3-2       4.974e-19   3.484e-19   -18.303   -18.458    -0.155     (0)  
    CaH[14C]O2[18O]+   3.529e-20   3.237e-20   -19.452   -19.490    -0.037     (0)  
-   CaH[14C]O[18O]O+   3.529e-20   3.237e-20   -19.452   -19.490    -0.037     (0)  
    CaH[14C][18O]O2+   3.529e-20   3.237e-20   -19.452   -19.490    -0.037     (0)  
+   CaH[14C]O[18O]O+   3.529e-20   3.237e-20   -19.452   -19.490    -0.037     (0)  
    Ca[14C]O2[18O]   5.804e-21   5.813e-21   -20.236   -20.236     0.001     (0)  
-   H[14C]O[18O]2-   3.334e-21   3.050e-21   -20.477   -20.516    -0.039     (0)  
    H[14C][18O]2O-   3.334e-21   3.050e-21   -20.477   -20.516    -0.039     (0)  
    H[14C][18O]O[18O]-   3.334e-21   3.050e-21   -20.477   -20.516    -0.039     (0)  
+   H[14C]O[18O]2-   3.334e-21   3.050e-21   -20.477   -20.516    -0.039     (0)  
    [14C]O2[18O]-2   2.977e-21   2.086e-21   -20.526   -20.681    -0.155     (0)  
 [18O](-2)     1.109e-01
    H2[18O]         1.108e-01   1.991e-03    -0.955    -2.701    -1.746     (0)  
    HCO2[18O]-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    HC[18O]O2-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
+   HCO[18O]O-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-[18O](0)      5.752e-16
-   O[18O]          5.741e-16   5.750e-16   -15.241   -15.240     0.001     (0)  
-   [18O]2          5.727e-19   5.736e-19   -18.242   -18.241     0.001     (0)  
+   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+[18O](0)      2.783e-16
+   O[18O]          2.777e-16   2.782e-16   -15.556   -15.556     0.001     (0)  
+   [18O]2          2.770e-19   2.775e-19   -18.557   -18.557     0.001     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
   [13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
-  [13C]H4(g)     -124.19   -127.05   -2.86  [13C]H4
+  [13C]H4(g)     -123.56   -126.42   -2.86  [13C]H4
   [13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
   [13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
   [14C][18O]2(g)  -19.65    -21.16   -1.50  [14C][18O]2
-  [14C]H4(g)     -134.99   -137.85   -2.86  [14C]H4
+  [14C]H4(g)     -134.36   -137.22   -2.86  [14C]H4
   [14C]O2(g)      -14.29    -15.76   -1.47  [14C]O2
   [14C]O[18O](g)  -16.67    -18.46   -1.79  [14C]O[18O]
-  [18O]2(g)       -15.95    -18.24   -2.29  [18O]2
+  [18O]2(g)       -16.27    -18.56   -2.29  [18O]2
   C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
   Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
   Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
@@ -38241,14 +38231,14 @@ O(0)          2.889e-13
   CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
   CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
   Calcite          -0.01     -8.49   -8.48  CaCO3
-  CH4(g)         -122.23   -125.09   -2.86  CH4
+  CH4(g)         -121.60   -124.46   -2.86  CH4
   CO2(g)           -1.53     -3.00   -1.47  CO2
   CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-  H2(g)           -36.62    -39.77   -3.15  H2
+  H2(g)           -36.46    -39.61   -3.15  H2
   H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
   H2O(g)           -1.51     -0.00    1.51  H2O
-  O2(g)            -9.95    -12.84   -2.89  O2
-  O[18O](g)       -12.65    -15.54   -2.89  O[18O]
+  O2(g)           -10.26    -13.16   -2.89  O2
+  O[18O](g)       -12.96    -15.86   -2.89  O[18O]
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -38312,23 +38302,23 @@ Calcite                                     1.76e-02
 
      R(18O)              	 1.99519e-03	        -4.9907  permil    
      R(13C)              	 1.11300e-02	        -4.4886  permil    
-     R(14C)              	 1.73754e-13	         14.776  pmc       
+     R(14C)              	 1.73756e-13	         14.777  pmc       
      R(18O) H2O(l)       	 1.99519e-03	        -4.9922  permil    
      R(18O) OH-          	 1.92122e-03	        -41.879  permil    
      R(18O) H3O+         	 2.04133e-03	         18.016  permil    
      R(18O) O2(aq)       	 1.99519e-03	        -4.9922  permil    
      R(13C) CO2(aq)      	 1.10504e-02	        -11.613  permil    
-     R(14C) CO2(aq)      	 1.71275e-13	         14.566  pmc       
+     R(14C) CO2(aq)      	 1.71276e-13	         14.566  pmc       
      R(18O) CO2(aq)      	 2.07916e-03	         36.882  permil    
      R(18O) HCO3-        	 1.99519e-03	        -4.9922  permil    
      R(13C) HCO3-        	 1.11465e-02	        -3.0142  permil    
-     R(14C) HCO3-        	 1.74268e-13	          14.82  pmc       
+     R(14C) HCO3-        	 1.74269e-13	          14.82  pmc       
      R(18O) CO3-2        	 1.99519e-03	        -4.9922  permil    
      R(13C) CO3-2        	 1.11305e-02	         -4.445  permil    
-     R(14C) CO3-2        	 1.73768e-13	         14.778  pmc       
+     R(14C) CO3-2        	 1.73769e-13	         14.778  pmc       
      R(18O) Calcite      	 2.05263e-03	         23.654  permil    
      R(13C) Calcite      	 1.11686e-02	        -1.0395  permil    
-     R(14C) Calcite      	 1.74959e-13	         14.879  pmc       
+     R(14C) Calcite      	 1.74960e-13	         14.879  pmc       
 
 --------------------------------Isotope Alphas---------------------------------
 
@@ -38338,12 +38328,12 @@ Calcite                                     1.76e-02
 
 Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
 Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
-Alpha 18O O2(aq)/H2O(l)                           1   -2.2727e-09             0
+Alpha 18O O2(aq)/H2O(l)                           1   -2.2564e-09             0
 Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1   -6.7724e-12             0
+Alpha 18O HCO3-/H2O(l)                            1   -2.9976e-12             0
 Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
 Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1   -1.6998e-09             0
+Alpha 18O CO3-2/H2O(l)                            1    -1.575e-09             0
 Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
 Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
 Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
@@ -38363,14 +38353,14 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.989      Charge balance
-                                       pe  =  11.319      Adjusted to redox equilibrium
+                                       pe  =  11.231      Adjusted to redox equilibrium
                         Activity of water  =   0.998
                  Ionic strength (mol/kgw)  =   7.138e-03
                        Mass of water (kg)  =   9.971e-01
                  Total alkalinity (eq/kg)  =   4.902e-03
                        Total CO2 (mol/kg)  =   5.840e-03
                          Temperature (°C)  =  25.00
-                  Electrical balance (eq)  =   1.824e-13
+                  Electrical balance (eq)  =   3.129e-13
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
                                Iterations  =   3
                                   Total H  = 1.110126e+02
@@ -38385,14 +38375,14 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
    OH-             1.063e-07   9.713e-08    -6.973    -7.013    -0.039     (0)  
    H2O             5.556e+01   9.980e-01     1.745    -0.001     0.000     18.07
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -125.066  -125.066     0.001     (0)  
+   CH4             0.000e+00   0.000e+00  -124.360  -124.359     0.001     (0)  
 C(4)          5.840e-03
    HCO3-           4.704e-03   4.303e-03    -2.328    -2.366    -0.039     (0)  
    CO2             9.958e-04   9.975e-04    -3.002    -3.001     0.001     (0)  
    CaHCO3+         9.932e-05   9.111e-05    -4.003    -4.040    -0.037     (0)  
    HCO2[18O]-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    HC[18O]O2-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
+   HCO[18O]O-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    CaCO3           5.461e-06   5.470e-06    -5.263    -5.262     0.001     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CO3-2           2.801e-06   1.962e-06    -5.553    -5.707    -0.155     (0)  
@@ -38400,9 +38390,9 @@ C(4)          5.840e-03
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaCO2[18O]      3.269e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
+   HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HCO[18O]2-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HC[18O]2O-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
-   HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    CO2[18O]-2      1.677e-08   1.175e-08    -7.776    -7.930    -0.155     (0)  
 Ca            2.451e-03
    Ca+2            2.345e-03   1.659e-03    -2.630    -2.780    -0.150     (0)  
@@ -38410,81 +38400,81 @@ Ca            2.451e-03
    CaCO3           5.461e-06   5.470e-06    -5.263    -5.262     0.001     (0)  
    CaH[13C]O3+     1.107e-06   1.016e-06    -5.956    -5.993    -0.037     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    Ca[13C]O3       6.078e-08   6.088e-08    -7.216    -7.216     0.001     (0)  
    CaCO2[18O]      3.269e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-H(0)          3.437e-40
-   H2              1.718e-40   1.721e-40   -39.765   -39.764     0.001     (0)  
-O(0)          2.809e-13
-   O2              1.399e-13   1.401e-13   -12.854   -12.853     0.001     (0)  
-   O[18O]          5.582e-16   5.592e-16   -15.253   -15.252     0.001     (0)  
+H(0)          5.161e-40
+   H2              2.580e-40   2.585e-40   -39.588   -39.588     0.001     (0)  
+O(0)          1.246e-13
+   O2              6.205e-14   6.215e-14   -13.207   -13.207     0.001     (0)  
+   O[18O]          2.476e-16   2.480e-16   -15.606   -15.606     0.001     (0)  
 [13C](-4)     0.000e+00
-   [13C]H4         0.000e+00   0.000e+00  -127.023  -127.022     0.001     (0)  
+   [13C]H4         0.000e+00   0.000e+00  -126.317  -126.316     0.001     (0)  
 [13C](4)      6.500e-05
    H[13C]O3-       5.243e-05   4.797e-05    -4.280    -4.319    -0.039     (0)  
    [13C]O2         1.100e-05   1.102e-05    -4.958    -4.958     0.001     (0)  
    CaH[13C]O3+     1.107e-06   1.016e-06    -5.956    -5.993    -0.037     (0)  
    H[13C]O2[18O]-   1.046e-07   9.570e-08    -6.980    -7.019    -0.039     (0)  
-   H[13C]O[18O]O-   1.046e-07   9.570e-08    -6.980    -7.019    -0.039     (0)  
    H[13C][18O]O2-   1.046e-07   9.570e-08    -6.980    -7.019    -0.039     (0)  
+   H[13C]O[18O]O-   1.046e-07   9.570e-08    -6.980    -7.019    -0.039     (0)  
    Ca[13C]O3       6.078e-08   6.088e-08    -7.216    -7.216     0.001     (0)  
    [13C]O[18O]     4.576e-08   4.583e-08    -7.340    -7.339     0.001     (0)  
    [13C]O3-2       3.118e-08   2.184e-08    -7.506    -7.661    -0.155     (0)  
-   CaH[13C]O2[18O]+   2.209e-09   2.026e-09    -8.656    -8.693    -0.037     (0)  
    CaH[13C]O[18O]O+   2.209e-09   2.026e-09    -8.656    -8.693    -0.037     (0)  
    CaH[13C][18O]O2+   2.209e-09   2.026e-09    -8.656    -8.693    -0.037     (0)  
+   CaH[13C]O2[18O]+   2.209e-09   2.026e-09    -8.656    -8.693    -0.037     (0)  
    Ca[13C]O2[18O]   3.638e-10   3.644e-10    -9.439    -9.438     0.001     (0)  
-   H[13C]O[18O]2-   2.087e-10   1.909e-10    -9.680    -9.719    -0.039     (0)  
-   H[13C][18O]2O-   2.087e-10   1.909e-10    -9.680    -9.719    -0.039     (0)  
    H[13C][18O]O[18O]-   2.087e-10   1.909e-10    -9.680    -9.719    -0.039     (0)  
+   H[13C][18O]2O-   2.087e-10   1.909e-10    -9.680    -9.719    -0.039     (0)  
+   H[13C]O[18O]2-   2.087e-10   1.909e-10    -9.680    -9.719    -0.039     (0)  
    [13C]O2[18O]-2   1.866e-10   1.307e-10    -9.729    -9.884    -0.155     (0)  
 [14C](-4)     0.000e+00
-   [14C]H4         0.000e+00   0.000e+00  -137.833  -137.832     0.001     (0)  
+   [14C]H4         0.000e+00   0.000e+00  -137.126  -137.126     0.001     (0)  
 [14C](4)      1.015e-15
    H[14C]O3-       8.197e-16   7.499e-16   -15.086   -15.125    -0.039     (0)  
    [14C]O2         1.706e-16   1.708e-16   -15.768   -15.767     0.001     (0)  
    CaH[14C]O3+     1.731e-17   1.588e-17   -16.762   -16.799    -0.037     (0)  
-   H[14C]O2[18O]-   1.635e-18   1.496e-18   -17.786   -17.825    -0.039     (0)  
-   H[14C]O[18O]O-   1.635e-18   1.496e-18   -17.786   -17.825    -0.039     (0)  
    H[14C][18O]O2-   1.635e-18   1.496e-18   -17.786   -17.825    -0.039     (0)  
-   Ca[14C]O3       9.489e-19   9.504e-19   -18.023   -18.022     0.001     (0)  
+   H[14C]O[18O]O-   1.635e-18   1.496e-18   -17.786   -17.825    -0.039     (0)  
+   H[14C]O2[18O]-   1.635e-18   1.496e-18   -17.786   -17.825    -0.039     (0)  
+   Ca[14C]O3       9.489e-19   9.505e-19   -18.023   -18.022     0.001     (0)  
    [14C]O[18O]     7.092e-19   7.104e-19   -18.149   -18.148     0.001     (0)  
    [14C]O3-2       4.868e-19   3.410e-19   -18.313   -18.467    -0.155     (0)  
    CaH[14C]O2[18O]+   3.453e-20   3.168e-20   -19.462   -19.499    -0.037     (0)  
-   CaH[14C]O[18O]O+   3.453e-20   3.168e-20   -19.462   -19.499    -0.037     (0)  
    CaH[14C][18O]O2+   3.453e-20   3.168e-20   -19.462   -19.499    -0.037     (0)  
+   CaH[14C]O[18O]O+   3.453e-20   3.168e-20   -19.462   -19.499    -0.037     (0)  
    Ca[14C]O2[18O]   5.680e-21   5.689e-21   -20.246   -20.245     0.001     (0)  
+   H[14C][18O]O[18O]-   3.263e-21   2.985e-21   -20.486   -20.525    -0.039     (0)  
    H[14C]O[18O]2-   3.263e-21   2.985e-21   -20.486   -20.525    -0.039     (0)  
    H[14C][18O]2O-   3.263e-21   2.985e-21   -20.486   -20.525    -0.039     (0)  
-   H[14C][18O]O[18O]-   3.263e-21   2.985e-21   -20.486   -20.525    -0.039     (0)  
    [14C]O2[18O]-2   2.914e-21   2.041e-21   -20.536   -20.690    -0.155     (0)  
 [18O](-2)     1.109e-01
    H2[18O]         1.108e-01   1.991e-03    -0.955    -2.701    -1.746     (0)  
    HCO2[18O]-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    HC[18O]O2-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
+   HCO[18O]O-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-[18O](0)      5.594e-16
-   O[18O]          5.582e-16   5.592e-16   -15.253   -15.252     0.001     (0)  
-   [18O]2          5.569e-19   5.578e-19   -18.254   -18.254     0.001     (0)  
+[18O](0)      2.481e-16
+   O[18O]          2.476e-16   2.480e-16   -15.606   -15.606     0.001     (0)  
+   [18O]2          2.470e-19   2.474e-19   -18.607   -18.607     0.001     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
   [13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
-  [13C]H4(g)     -124.16   -127.02   -2.86  [13C]H4
+  [13C]H4(g)     -123.46   -126.32   -2.86  [13C]H4
   [13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
   [13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
   [14C][18O]2(g)  -19.66    -21.17   -1.50  [14C][18O]2
-  [14C]H4(g)     -134.97   -137.83   -2.86  [14C]H4
+  [14C]H4(g)     -134.27   -137.13   -2.86  [14C]H4
   [14C]O2(g)      -14.30    -15.77   -1.47  [14C]O2
   [14C]O[18O](g)  -16.68    -18.47   -1.79  [14C]O[18O]
-  [18O]2(g)       -15.96    -18.25   -2.29  [18O]2
+  [18O]2(g)       -16.32    -18.61   -2.29  [18O]2
   C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
   Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
   Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
@@ -38498,14 +38488,14 @@ O(0)          2.809e-13
   CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
   CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
   Calcite          -0.01     -8.49   -8.48  CaCO3
-  CH4(g)         -122.21   -125.07   -2.86  CH4
+  CH4(g)         -121.50   -124.36   -2.86  CH4
   CO2(g)           -1.53     -3.00   -1.47  CO2
   CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-  H2(g)           -36.61    -39.76   -3.15  H2
+  H2(g)           -36.44    -39.59   -3.15  H2
   H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
   H2O(g)           -1.51     -0.00    1.51  H2O
-  O2(g)            -9.96    -12.85   -2.89  O2
-  O[18O](g)       -12.66    -15.55   -2.89  O[18O]
+  O2(g)           -10.31    -13.21   -2.89  O2
+  O[18O](g)       -13.01    -15.91   -2.89  O[18O]
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -38569,23 +38559,23 @@ Calcite                                     1.81e-02
 
      R(18O)              	 1.99519e-03	        -4.9905  permil    
      R(13C)              	 1.11307e-02	        -4.4238  permil    
-     R(14C)              	 1.70120e-13	         14.467  pmc       
+     R(14C)              	 1.70121e-13	         14.467  pmc       
      R(18O) H2O(l)       	 1.99519e-03	        -4.9921  permil    
      R(18O) OH-          	 1.92122e-03	        -41.879  permil    
      R(18O) H3O+         	 2.04133e-03	         18.016  permil    
      R(18O) O2(aq)       	 1.99519e-03	        -4.9921  permil    
      R(13C) CO2(aq)      	 1.10511e-02	        -11.549  permil    
-     R(14C) CO2(aq)      	 1.67692e-13	         14.261  pmc       
+     R(14C) CO2(aq)      	 1.67693e-13	         14.261  pmc       
      R(18O) CO2(aq)      	 2.07916e-03	         36.882  permil    
      R(18O) HCO3-        	 1.99519e-03	        -4.9921  permil    
      R(13C) HCO3-        	 1.11472e-02	        -2.9493  permil    
-     R(14C) HCO3-        	 1.70623e-13	          14.51  pmc       
+     R(14C) HCO3-        	 1.70624e-13	          14.51  pmc       
      R(18O) CO3-2        	 1.99519e-03	        -4.9921  permil    
      R(13C) CO3-2        	 1.11312e-02	        -4.3802  permil    
-     R(14C) CO3-2        	 1.70133e-13	         14.468  pmc       
+     R(14C) CO3-2        	 1.70134e-13	         14.469  pmc       
      R(18O) Calcite      	 2.05263e-03	         23.654  permil    
      R(13C) Calcite      	 1.11693e-02	        -0.9745  permil    
-     R(14C) Calcite      	 1.71299e-13	         14.568  pmc       
+     R(14C) Calcite      	 1.71300e-13	         14.568  pmc       
 
 --------------------------------Isotope Alphas---------------------------------
 
@@ -38595,12 +38585,12 @@ Calcite                                     1.81e-02
 
 Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
 Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
-Alpha 18O O2(aq)/H2O(l)                           1   -2.2384e-09             0
+Alpha 18O O2(aq)/H2O(l)                           1   -2.2536e-09             0
 Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1   -4.5519e-12             0
+Alpha 18O HCO3-/H2O(l)                            1   -4.1078e-12             0
 Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
 Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1   -1.6959e-09             0
+Alpha 18O CO3-2/H2O(l)                            1   -1.7072e-09             0
 Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
 Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
 Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
@@ -38620,14 +38610,14 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.989      Charge balance
-                                       pe  =  11.328      Adjusted to redox equilibrium
+                                       pe  =  11.227      Adjusted to redox equilibrium
                         Activity of water  =   0.998
                  Ionic strength (mol/kgw)  =   7.138e-03
                        Mass of water (kg)  =   9.971e-01
                  Total alkalinity (eq/kg)  =   4.902e-03
                        Total CO2 (mol/kg)  =   5.840e-03
                          Temperature (°C)  =  25.00
-                  Electrical balance (eq)  =   1.824e-13
+                  Electrical balance (eq)  =   3.129e-13
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
                                Iterations  =   3
                                   Total H  = 1.110126e+02
@@ -38642,24 +38632,24 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
    OH-             1.063e-07   9.713e-08    -6.973    -7.013    -0.039     (0)  
    H2O             5.556e+01   9.980e-01     1.745    -0.001     0.000     18.07
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -125.139  -125.138     0.001     (0)  
+   CH4             0.000e+00   0.000e+00  -124.331  -124.330     0.001     (0)  
 C(4)          5.840e-03
    HCO3-           4.704e-03   4.303e-03    -2.328    -2.366    -0.039     (0)  
    CO2             9.958e-04   9.975e-04    -3.002    -3.001     0.001     (0)  
    CaHCO3+         9.932e-05   9.111e-05    -4.003    -4.040    -0.037     (0)  
-   HCO2[18O]-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    HC[18O]O2-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
+   HCO[18O]O-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
+   HCO2[18O]-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    CaCO3           5.461e-06   5.470e-06    -5.263    -5.262     0.001     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CO3-2           2.801e-06   1.962e-06    -5.553    -5.707    -0.155     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaCO2[18O]      3.269e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
+   HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HCO[18O]2-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HC[18O]2O-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
-   HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    CO2[18O]-2      1.677e-08   1.175e-08    -7.776    -7.930    -0.155     (0)  
 Ca            2.451e-03
    Ca+2            2.345e-03   1.659e-03    -2.630    -2.780    -0.150     (0)  
@@ -38667,50 +38657,50 @@ Ca            2.451e-03
    CaCO3           5.461e-06   5.470e-06    -5.263    -5.262     0.001     (0)  
    CaH[13C]O3+     1.107e-06   1.016e-06    -5.956    -5.993    -0.037     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    Ca[13C]O3       6.078e-08   6.088e-08    -7.216    -7.215     0.001     (0)  
    CaCO2[18O]      3.269e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-H(0)          3.297e-40
-   H2              1.648e-40   1.651e-40   -39.783   -39.782     0.001     (0)  
-O(0)          3.053e-13
-   O2              1.520e-13   1.523e-13   -12.818   -12.817     0.001     (0)  
-   O[18O]          6.067e-16   6.077e-16   -15.217   -15.216     0.001     (0)  
+H(0)          5.248e-40
+   H2              2.624e-40   2.628e-40   -39.581   -39.580     0.001     (0)  
+O(0)          1.205e-13
+   O2              6.001e-14   6.011e-14   -13.222   -13.221     0.001     (0)  
+   O[18O]          2.395e-16   2.398e-16   -15.621   -15.620     0.001     (0)  
 [13C](-4)     0.000e+00
-   [13C]H4         0.000e+00   0.000e+00  -127.095  -127.095     0.001     (0)  
+   [13C]H4         0.000e+00   0.000e+00  -126.288  -126.287     0.001     (0)  
 [13C](4)      6.500e-05
    H[13C]O3-       5.243e-05   4.797e-05    -4.280    -4.319    -0.039     (0)  
    [13C]O2         1.100e-05   1.102e-05    -4.958    -4.958     0.001     (0)  
    CaH[13C]O3+     1.107e-06   1.016e-06    -5.956    -5.993    -0.037     (0)  
-   H[13C]O2[18O]-   1.046e-07   9.571e-08    -6.980    -7.019    -0.039     (0)  
-   H[13C]O[18O]O-   1.046e-07   9.571e-08    -6.980    -7.019    -0.039     (0)  
    H[13C][18O]O2-   1.046e-07   9.571e-08    -6.980    -7.019    -0.039     (0)  
+   H[13C]O[18O]O-   1.046e-07   9.571e-08    -6.980    -7.019    -0.039     (0)  
+   H[13C]O2[18O]-   1.046e-07   9.571e-08    -6.980    -7.019    -0.039     (0)  
    Ca[13C]O3       6.078e-08   6.088e-08    -7.216    -7.215     0.001     (0)  
    [13C]O[18O]     4.576e-08   4.584e-08    -7.339    -7.339     0.001     (0)  
    [13C]O3-2       3.118e-08   2.184e-08    -7.506    -7.661    -0.155     (0)  
+   CaH[13C][18O]O2+   2.209e-09   2.026e-09    -8.656    -8.693    -0.037     (0)  
    CaH[13C]O2[18O]+   2.209e-09   2.026e-09    -8.656    -8.693    -0.037     (0)  
    CaH[13C]O[18O]O+   2.209e-09   2.026e-09    -8.656    -8.693    -0.037     (0)  
-   CaH[13C][18O]O2+   2.209e-09   2.026e-09    -8.656    -8.693    -0.037     (0)  
    Ca[13C]O2[18O]   3.638e-10   3.644e-10    -9.439    -9.438     0.001     (0)  
-   H[13C]O[18O]2-   2.087e-10   1.910e-10    -9.680    -9.719    -0.039     (0)  
-   H[13C][18O]2O-   2.087e-10   1.910e-10    -9.680    -9.719    -0.039     (0)  
    H[13C][18O]O[18O]-   2.087e-10   1.910e-10    -9.680    -9.719    -0.039     (0)  
+   H[13C][18O]2O-   2.087e-10   1.910e-10    -9.680    -9.719    -0.039     (0)  
+   H[13C]O[18O]2-   2.087e-10   1.910e-10    -9.680    -9.719    -0.039     (0)  
    [13C]O2[18O]-2   1.866e-10   1.307e-10    -9.729    -9.884    -0.155     (0)  
 [14C](-4)     0.000e+00
-   [14C]H4         0.000e+00   0.000e+00  -137.914  -137.913     0.001     (0)  
+   [14C]H4         0.000e+00   0.000e+00  -137.107  -137.106     0.001     (0)  
 [14C](4)      9.935e-16
    H[14C]O3-       8.025e-16   7.342e-16   -15.096   -15.134    -0.039     (0)  
    [14C]O2         1.670e-16   1.673e-16   -15.777   -15.777     0.001     (0)  
    CaH[14C]O3+     1.695e-17   1.555e-17   -16.771   -16.808    -0.037     (0)  
-   H[14C]O2[18O]-   1.601e-18   1.465e-18   -17.796   -17.834    -0.039     (0)  
-   H[14C]O[18O]O-   1.601e-18   1.465e-18   -17.796   -17.834    -0.039     (0)  
    H[14C][18O]O2-   1.601e-18   1.465e-18   -17.796   -17.834    -0.039     (0)  
+   H[14C]O[18O]O-   1.601e-18   1.465e-18   -17.796   -17.834    -0.039     (0)  
+   H[14C]O2[18O]-   1.601e-18   1.465e-18   -17.796   -17.834    -0.039     (0)  
    Ca[14C]O3       9.290e-19   9.306e-19   -18.032   -18.031     0.001     (0)  
    [14C]O[18O]     6.944e-19   6.955e-19   -18.158   -18.158     0.001     (0)  
    [14C]O3-2       4.766e-19   3.339e-19   -18.322   -18.476    -0.155     (0)  
    CaH[14C]O2[18O]+   3.381e-20   3.102e-20   -19.471   -19.508    -0.037     (0)  
-   CaH[14C]O[18O]O+   3.381e-20   3.102e-20   -19.471   -19.508    -0.037     (0)  
    CaH[14C][18O]O2+   3.381e-20   3.102e-20   -19.471   -19.508    -0.037     (0)  
+   CaH[14C]O[18O]O+   3.381e-20   3.102e-20   -19.471   -19.508    -0.037     (0)  
    Ca[14C]O2[18O]   5.561e-21   5.570e-21   -20.255   -20.254     0.001     (0)  
    H[14C]O[18O]2-   3.195e-21   2.923e-21   -20.496   -20.534    -0.039     (0)  
    H[14C][18O]2O-   3.195e-21   2.923e-21   -20.496   -20.534    -0.039     (0)  
@@ -38719,29 +38709,29 @@ O(0)          3.053e-13
 [18O](-2)     1.109e-01
    H2[18O]         1.108e-01   1.991e-03    -0.955    -2.701    -1.746     (0)  
    HCO2[18O]-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    HC[18O]O2-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
+   HCO[18O]O-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-[18O](0)      6.079e-16
-   O[18O]          6.067e-16   6.077e-16   -15.217   -15.216     0.001     (0)  
-   [18O]2          6.052e-19   6.062e-19   -18.218   -18.217     0.001     (0)  
+   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+[18O](0)      2.399e-16
+   O[18O]          2.395e-16   2.398e-16   -15.621   -15.620     0.001     (0)  
+   [18O]2          2.389e-19   2.393e-19   -18.622   -18.621     0.001     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
   [13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
-  [13C]H4(g)     -124.23   -127.09   -2.86  [13C]H4
+  [13C]H4(g)     -123.43   -126.29   -2.86  [13C]H4
   [13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
   [13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
   [14C][18O]2(g)  -19.67    -21.18   -1.50  [14C][18O]2
-  [14C]H4(g)     -135.05   -137.91   -2.86  [14C]H4
+  [14C]H4(g)     -134.25   -137.11   -2.86  [14C]H4
   [14C]O2(g)      -14.31    -15.78   -1.47  [14C]O2
   [14C]O[18O](g)  -16.69    -18.48   -1.79  [14C]O[18O]
-  [18O]2(g)       -15.93    -18.22   -2.29  [18O]2
+  [18O]2(g)       -16.33    -18.62   -2.29  [18O]2
   C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
   Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
   Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
@@ -38755,14 +38745,14 @@ O(0)          3.053e-13
   CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
   CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
   Calcite          -0.01     -8.49   -8.48  CaCO3
-  CH4(g)         -122.28   -125.14   -2.86  CH4
+  CH4(g)         -121.47   -124.33   -2.86  CH4
   CO2(g)           -1.53     -3.00   -1.47  CO2
   CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-  H2(g)           -36.63    -39.78   -3.15  H2
+  H2(g)           -36.43    -39.58   -3.15  H2
   H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
   H2O(g)           -1.51     -0.00    1.51  H2O
-  O2(g)            -9.92    -12.82   -2.89  O2
-  O[18O](g)       -12.62    -15.52   -2.89  O[18O]
+  O2(g)           -10.33    -13.22   -2.89  O2
+  O[18O](g)       -13.03    -15.92   -2.89  O[18O]
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -38826,23 +38816,23 @@ Calcite                                     1.86e-02
 
      R(18O)              	 1.99519e-03	        -4.9904  permil    
      R(13C)              	 1.11314e-02	        -4.3617  permil    
-     R(14C)              	 1.66635e-13	         14.171  pmc       
+     R(14C)              	 1.66636e-13	         14.171  pmc       
      R(18O) H2O(l)       	 1.99519e-03	        -4.9919  permil    
      R(18O) OH-          	 1.92122e-03	        -41.879  permil    
      R(18O) H3O+         	 2.04133e-03	         18.016  permil    
      R(18O) O2(aq)       	 1.99519e-03	        -4.9919  permil    
      R(13C) CO2(aq)      	 1.10518e-02	        -11.487  permil    
-     R(14C) CO2(aq)      	 1.64256e-13	         13.969  pmc       
+     R(14C) CO2(aq)      	 1.64257e-13	         13.969  pmc       
      R(18O) CO2(aq)      	 2.07916e-03	         36.882  permil    
      R(18O) HCO3-        	 1.99519e-03	        -4.9919  permil    
      R(13C) HCO3-        	 1.11479e-02	        -2.8871  permil    
-     R(14C) HCO3-        	 1.67127e-13	         14.213  pmc       
+     R(14C) HCO3-        	 1.67128e-13	         14.213  pmc       
      R(18O) CO3-2        	 1.99519e-03	        -4.9919  permil    
      R(13C) CO3-2        	 1.11319e-02	         -4.318  permil    
-     R(14C) CO3-2        	 1.66647e-13	         14.172  pmc       
+     R(14C) CO3-2        	 1.66648e-13	         14.172  pmc       
      R(18O) Calcite      	 2.05263e-03	         23.654  permil    
      R(13C) Calcite      	 1.11700e-02	       -0.91214  permil    
-     R(14C) Calcite      	 1.67789e-13	         14.269  pmc       
+     R(14C) Calcite      	 1.67791e-13	         14.269  pmc       
 
 --------------------------------Isotope Alphas---------------------------------
 
@@ -38852,12 +38842,12 @@ Calcite                                     1.86e-02
 
 Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
 Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
-Alpha 18O O2(aq)/H2O(l)                           1   -2.2343e-09             0
+Alpha 18O O2(aq)/H2O(l)                           1    -2.251e-09             0
 Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1   -4.3299e-12             0
+Alpha 18O HCO3-/H2O(l)                            1   -6.6613e-13             0
 Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
 Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1   -1.6414e-09             0
+Alpha 18O CO3-2/H2O(l)                            1   -1.5861e-09             0
 Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
 Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
 Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
@@ -38877,14 +38867,14 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.989      Charge balance
-                                       pe  =  11.324      Adjusted to redox equilibrium
+                                       pe  =  11.215      Adjusted to redox equilibrium
                         Activity of water  =   0.998
                  Ionic strength (mol/kgw)  =   7.138e-03
                        Mass of water (kg)  =   9.971e-01
                  Total alkalinity (eq/kg)  =   4.902e-03
                        Total CO2 (mol/kg)  =   5.840e-03
                          Temperature (°C)  =  25.00
-                  Electrical balance (eq)  =   1.824e-13
+                  Electrical balance (eq)  =   3.128e-13
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
                                Iterations  =   2
                                   Total H  = 1.110126e+02
@@ -38899,13 +38889,13 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
    OH-             1.063e-07   9.713e-08    -6.973    -7.013    -0.039     (0)  
    H2O             5.556e+01   9.980e-01     1.745    -0.001     0.000     18.07
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -125.102  -125.101     0.001     (0)  
+   CH4             0.000e+00   0.000e+00  -124.235  -124.234     0.001     (0)  
 C(4)          5.840e-03
    HCO3-           4.704e-03   4.303e-03    -2.328    -2.366    -0.039     (0)  
    CO2             9.958e-04   9.975e-04    -3.002    -3.001     0.001     (0)  
    CaHCO3+         9.932e-05   9.111e-05    -4.003    -4.040    -0.037     (0)  
-   HCO2[18O]-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    HCO[18O]O-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
+   HCO2[18O]-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    HC[18O]O2-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    CaCO3           5.461e-06   5.470e-06    -5.263    -5.262     0.001     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
@@ -38914,9 +38904,9 @@ C(4)          5.840e-03
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaCO2[18O]      3.269e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
+   HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HCO[18O]2-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HC[18O]2O-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
-   HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    CO2[18O]-2      1.677e-08   1.175e-08    -7.776    -7.930    -0.155     (0)  
 Ca            2.451e-03
    Ca+2            2.345e-03   1.659e-03    -2.630    -2.780    -0.150     (0)  
@@ -38924,23 +38914,23 @@ Ca            2.451e-03
    CaCO3           5.461e-06   5.470e-06    -5.263    -5.262     0.001     (0)  
    CaH[13C]O3+     1.107e-06   1.016e-06    -5.956    -5.993    -0.037     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    Ca[13C]O3       6.079e-08   6.089e-08    -7.216    -7.215     0.001     (0)  
    CaCO2[18O]      3.269e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-H(0)          3.367e-40
-   H2              1.683e-40   1.686e-40   -39.774   -39.773     0.001     (0)  
-O(0)          2.927e-13
-   O2              1.458e-13   1.460e-13   -12.836   -12.836     0.001     (0)  
-   O[18O]          5.817e-16   5.826e-16   -15.235   -15.235     0.001     (0)  
+H(0)          5.547e-40
+   H2              2.773e-40   2.778e-40   -39.557   -39.556     0.001     (0)  
+O(0)          1.078e-13
+   O2              5.371e-14   5.380e-14   -13.270   -13.269     0.001     (0)  
+   O[18O]          2.143e-16   2.147e-16   -15.669   -15.668     0.001     (0)  
 [13C](-4)     0.000e+00
-   [13C]H4         0.000e+00   0.000e+00  -127.059  -127.058     0.001     (0)  
+   [13C]H4         0.000e+00   0.000e+00  -126.191  -126.191     0.001     (0)  
 [13C](4)      6.501e-05
    H[13C]O3-       5.244e-05   4.797e-05    -4.280    -4.319    -0.039     (0)  
    [13C]O2         1.101e-05   1.102e-05    -4.958    -4.958     0.001     (0)  
    CaH[13C]O3+     1.107e-06   1.016e-06    -5.956    -5.993    -0.037     (0)  
-   H[13C]O2[18O]-   1.046e-07   9.571e-08    -6.980    -7.019    -0.039     (0)  
    H[13C]O[18O]O-   1.046e-07   9.571e-08    -6.980    -7.019    -0.039     (0)  
+   H[13C]O2[18O]-   1.046e-07   9.571e-08    -6.980    -7.019    -0.039     (0)  
    H[13C][18O]O2-   1.046e-07   9.571e-08    -6.980    -7.019    -0.039     (0)  
    Ca[13C]O3       6.079e-08   6.089e-08    -7.216    -7.215     0.001     (0)  
    [13C]O[18O]     4.576e-08   4.584e-08    -7.339    -7.339     0.001     (0)  
@@ -38949,56 +38939,56 @@ O(0)          2.927e-13
    CaH[13C]O[18O]O+   2.209e-09   2.027e-09    -8.656    -8.693    -0.037     (0)  
    CaH[13C][18O]O2+   2.209e-09   2.027e-09    -8.656    -8.693    -0.037     (0)  
    Ca[13C]O2[18O]   3.638e-10   3.644e-10    -9.439    -9.438     0.001     (0)  
-   H[13C]O[18O]2-   2.087e-10   1.910e-10    -9.680    -9.719    -0.039     (0)  
-   H[13C][18O]2O-   2.087e-10   1.910e-10    -9.680    -9.719    -0.039     (0)  
    H[13C][18O]O[18O]-   2.087e-10   1.910e-10    -9.680    -9.719    -0.039     (0)  
+   H[13C][18O]2O-   2.087e-10   1.910e-10    -9.680    -9.719    -0.039     (0)  
+   H[13C]O[18O]2-   2.087e-10   1.910e-10    -9.680    -9.719    -0.039     (0)  
    [13C]O2[18O]-2   1.866e-10   1.308e-10    -9.729    -9.884    -0.155     (0)  
 [14C](-4)     0.000e+00
-   [14C]H4         0.000e+00   0.000e+00  -137.887  -137.886     0.001     (0)  
+   [14C]H4         0.000e+00   0.000e+00  -137.019  -137.019     0.001     (0)  
 [14C](4)      9.731e-16
    H[14C]O3-       7.861e-16   7.192e-16   -15.105   -15.143    -0.039     (0)  
    [14C]O2         1.636e-16   1.638e-16   -15.786   -15.786     0.001     (0)  
    CaH[14C]O3+     1.660e-17   1.523e-17   -16.780   -16.817    -0.037     (0)  
-   H[14C]O2[18O]-   1.568e-18   1.435e-18   -17.805   -17.843    -0.039     (0)  
-   H[14C]O[18O]O-   1.568e-18   1.435e-18   -17.805   -17.843    -0.039     (0)  
    H[14C][18O]O2-   1.568e-18   1.435e-18   -17.805   -17.843    -0.039     (0)  
+   H[14C]O[18O]O-   1.568e-18   1.435e-18   -17.805   -17.843    -0.039     (0)  
+   H[14C]O2[18O]-   1.568e-18   1.435e-18   -17.805   -17.843    -0.039     (0)  
    Ca[14C]O3       9.100e-19   9.115e-19   -18.041   -18.040     0.001     (0)  
    [14C]O[18O]     6.802e-19   6.813e-19   -18.167   -18.167     0.001     (0)  
    [14C]O3-2       4.668e-19   3.270e-19   -18.331   -18.485    -0.155     (0)  
    CaH[14C]O2[18O]+   3.312e-20   3.038e-20   -19.480   -19.517    -0.037     (0)  
-   CaH[14C]O[18O]O+   3.312e-20   3.038e-20   -19.480   -19.517    -0.037     (0)  
    CaH[14C][18O]O2+   3.312e-20   3.038e-20   -19.480   -19.517    -0.037     (0)  
+   CaH[14C]O[18O]O+   3.312e-20   3.038e-20   -19.480   -19.517    -0.037     (0)  
    Ca[14C]O2[18O]   5.447e-21   5.456e-21   -20.264   -20.263     0.001     (0)  
-   H[14C]O[18O]2-   3.129e-21   2.863e-21   -20.505   -20.543    -0.039     (0)  
    H[14C][18O]2O-   3.129e-21   2.863e-21   -20.505   -20.543    -0.039     (0)  
    H[14C][18O]O[18O]-   3.129e-21   2.863e-21   -20.505   -20.543    -0.039     (0)  
+   H[14C]O[18O]2-   3.129e-21   2.863e-21   -20.505   -20.543    -0.039     (0)  
    [14C]O2[18O]-2   2.794e-21   1.957e-21   -20.554   -20.708    -0.155     (0)  
 [18O](-2)     1.109e-01
    H2[18O]         1.108e-01   1.991e-03    -0.955    -2.701    -1.746     (0)  
    HCO2[18O]-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    HC[18O]O2-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
+   HCO[18O]O-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-[18O](0)      5.829e-16
-   O[18O]          5.817e-16   5.826e-16   -15.235   -15.235     0.001     (0)  
-   [18O]2          5.803e-19   5.812e-19   -18.236   -18.236     0.001     (0)  
+[18O](0)      2.148e-16
+   O[18O]          2.143e-16   2.147e-16   -15.669   -15.668     0.001     (0)  
+   [18O]2          2.138e-19   2.142e-19   -18.670   -18.669     0.001     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
   [13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
-  [13C]H4(g)     -124.20   -127.06   -2.86  [13C]H4
+  [13C]H4(g)     -123.33   -126.19   -2.86  [13C]H4
   [13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
   [13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
   [14C][18O]2(g)  -19.68    -21.19   -1.50  [14C][18O]2
-  [14C]H4(g)     -135.03   -137.89   -2.86  [14C]H4
+  [14C]H4(g)     -134.16   -137.02   -2.86  [14C]H4
   [14C]O2(g)      -14.32    -15.79   -1.47  [14C]O2
   [14C]O[18O](g)  -16.70    -18.49   -1.79  [14C]O[18O]
-  [18O]2(g)       -15.95    -18.24   -2.29  [18O]2
+  [18O]2(g)       -16.38    -18.67   -2.29  [18O]2
   C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
   Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
   Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
@@ -39012,14 +39002,14 @@ O(0)          2.927e-13
   CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
   CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
   Calcite          -0.01     -8.49   -8.48  CaCO3
-  CH4(g)         -122.24   -125.10   -2.86  CH4
+  CH4(g)         -121.37   -124.23   -2.86  CH4
   CO2(g)           -1.53     -3.00   -1.47  CO2
   CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-  H2(g)           -36.62    -39.77   -3.15  H2
+  H2(g)           -36.41    -39.56   -3.15  H2
   H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
   H2O(g)           -1.51     -0.00    1.51  H2O
-  O2(g)            -9.94    -12.84   -2.89  O2
-  O[18O](g)       -12.64    -15.54   -2.89  O[18O]
+  O2(g)           -10.38    -13.27   -2.89  O2
+  O[18O](g)       -13.08    -15.97   -2.89  O[18O]
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -39083,23 +39073,23 @@ Calcite                                     1.91e-02
 
      R(18O)              	 1.99519e-03	        -4.9903  permil    
      R(13C)              	 1.11321e-02	         -4.302  permil    
-     R(14C)              	 1.63289e-13	         13.886  pmc       
+     R(14C)              	 1.63290e-13	         13.887  pmc       
      R(18O) H2O(l)       	 1.99519e-03	        -4.9918  permil    
      R(18O) OH-          	 1.92122e-03	        -41.879  permil    
      R(18O) H3O+         	 2.04133e-03	         18.016  permil    
      R(18O) O2(aq)       	 1.99519e-03	        -4.9918  permil    
      R(13C) CO2(aq)      	 1.10524e-02	        -11.428  permil    
-     R(14C) CO2(aq)      	 1.60959e-13	         13.688  pmc       
+     R(14C) CO2(aq)      	 1.60960e-13	         13.688  pmc       
      R(18O) CO2(aq)      	 2.07916e-03	         36.882  permil    
      R(18O) HCO3-        	 1.99519e-03	        -4.9918  permil    
      R(13C) HCO3-        	 1.11486e-02	        -2.8273  permil    
-     R(14C) HCO3-        	 1.63771e-13	         13.927  pmc       
+     R(14C) HCO3-        	 1.63772e-13	         13.928  pmc       
      R(18O) CO3-2        	 1.99519e-03	        -4.9918  permil    
      R(13C) CO3-2        	 1.11326e-02	        -4.2584  permil    
-     R(14C) CO3-2        	 1.63302e-13	         13.888  pmc       
+     R(14C) CO3-2        	 1.63303e-13	         13.888  pmc       
      R(18O) Calcite      	 2.05263e-03	         23.655  permil    
      R(13C) Calcite      	 1.11707e-02	       -0.85228  permil    
-     R(14C) Calcite      	 1.64421e-13	         13.983  pmc       
+     R(14C) Calcite      	 1.64422e-13	         13.983  pmc       
 
 --------------------------------Isotope Alphas---------------------------------
 
@@ -39109,12 +39099,12 @@ Calcite                                     1.91e-02
 
 Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
 Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
-Alpha 18O O2(aq)/H2O(l)                           1   -2.2714e-09             0
+Alpha 18O O2(aq)/H2O(l)                           1   -2.2558e-09             0
 Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
 Alpha 18O HCO3-/H2O(l)                            1   -5.6621e-12             0
 Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
 Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1   -1.6787e-09             0
+Alpha 18O CO3-2/H2O(l)                            1   -1.6929e-09             0
 Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
 Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
 Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
@@ -39134,14 +39124,14 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.989      Charge balance
-                                       pe  =  11.330      Adjusted to redox equilibrium
+                                       pe  =  11.231      Adjusted to redox equilibrium
                         Activity of water  =   0.998
                  Ionic strength (mol/kgw)  =   7.138e-03
                        Mass of water (kg)  =   9.971e-01
                  Total alkalinity (eq/kg)  =   4.902e-03
                        Total CO2 (mol/kg)  =   5.840e-03
                          Temperature (°C)  =  25.00
-                  Electrical balance (eq)  =   1.824e-13
+                  Electrical balance (eq)  =   3.128e-13
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
                                Iterations  =   2
                                   Total H  = 1.110126e+02
@@ -39156,24 +39146,24 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
    OH-             1.063e-07   9.713e-08    -6.973    -7.013    -0.039     (0)  
    H2O             5.556e+01   9.980e-01     1.745    -0.001     0.000     18.07
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -125.152  -125.151     0.001     (0)  
+   CH4             0.000e+00   0.000e+00  -124.363  -124.362     0.001     (0)  
 C(4)          5.840e-03
    HCO3-           4.704e-03   4.303e-03    -2.328    -2.366    -0.039     (0)  
    CO2             9.958e-04   9.975e-04    -3.002    -3.001     0.001     (0)  
    CaHCO3+         9.932e-05   9.111e-05    -4.003    -4.040    -0.037     (0)  
    HCO2[18O]-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    HC[18O]O2-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
+   HCO[18O]O-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    CaCO3           5.461e-06   5.470e-06    -5.263    -5.262     0.001     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CO3-2           2.801e-06   1.962e-06    -5.553    -5.707    -0.155     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaCO2[18O]      3.269e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
+   HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HCO[18O]2-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HC[18O]2O-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
-   HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    CO2[18O]-2      1.677e-08   1.175e-08    -7.776    -7.930    -0.155     (0)  
 Ca            2.451e-03
    Ca+2            2.345e-03   1.659e-03    -2.630    -2.780    -0.150     (0)  
@@ -39181,81 +39171,81 @@ Ca            2.451e-03
    CaCO3           5.461e-06   5.470e-06    -5.263    -5.262     0.001     (0)  
    CaH[13C]O3+     1.107e-06   1.016e-06    -5.956    -5.993    -0.037     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    Ca[13C]O3       6.079e-08   6.089e-08    -7.216    -7.215     0.001     (0)  
    CaCO2[18O]      3.269e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-H(0)          3.273e-40
-   H2              1.636e-40   1.639e-40   -39.786   -39.785     0.001     (0)  
-O(0)          3.098e-13
-   O2              1.543e-13   1.546e-13   -12.812   -12.811     0.001     (0)  
-   O[18O]          6.158e-16   6.168e-16   -15.211   -15.210     0.001     (0)  
+H(0)          5.153e-40
+   H2              2.576e-40   2.581e-40   -39.589   -39.588     0.001     (0)  
+O(0)          1.250e-13
+   O2              6.224e-14   6.234e-14   -13.206   -13.205     0.001     (0)  
+   O[18O]          2.484e-16   2.488e-16   -15.605   -15.604     0.001     (0)  
 [13C](-4)     0.000e+00
-   [13C]H4         0.000e+00   0.000e+00  -127.108  -127.107     0.001     (0)  
+   [13C]H4         0.000e+00   0.000e+00  -126.319  -126.319     0.001     (0)  
 [13C](4)      6.501e-05
    H[13C]O3-       5.244e-05   4.797e-05    -4.280    -4.319    -0.039     (0)  
    [13C]O2         1.101e-05   1.102e-05    -4.958    -4.958     0.001     (0)  
    CaH[13C]O3+     1.107e-06   1.016e-06    -5.956    -5.993    -0.037     (0)  
    H[13C]O2[18O]-   1.046e-07   9.572e-08    -6.980    -7.019    -0.039     (0)  
-   H[13C]O[18O]O-   1.046e-07   9.572e-08    -6.980    -7.019    -0.039     (0)  
    H[13C][18O]O2-   1.046e-07   9.572e-08    -6.980    -7.019    -0.039     (0)  
+   H[13C]O[18O]O-   1.046e-07   9.572e-08    -6.980    -7.019    -0.039     (0)  
    Ca[13C]O3       6.079e-08   6.089e-08    -7.216    -7.215     0.001     (0)  
    [13C]O[18O]     4.577e-08   4.584e-08    -7.339    -7.339     0.001     (0)  
    [13C]O3-2       3.118e-08   2.185e-08    -7.506    -7.661    -0.155     (0)  
-   CaH[13C]O2[18O]+   2.209e-09   2.027e-09    -8.656    -8.693    -0.037     (0)  
    CaH[13C]O[18O]O+   2.209e-09   2.027e-09    -8.656    -8.693    -0.037     (0)  
    CaH[13C][18O]O2+   2.209e-09   2.027e-09    -8.656    -8.693    -0.037     (0)  
+   CaH[13C]O2[18O]+   2.209e-09   2.027e-09    -8.656    -8.693    -0.037     (0)  
    Ca[13C]O2[18O]   3.639e-10   3.645e-10    -9.439    -9.438     0.001     (0)  
-   H[13C]O[18O]2-   2.087e-10   1.910e-10    -9.680    -9.719    -0.039     (0)  
-   H[13C][18O]2O-   2.087e-10   1.910e-10    -9.680    -9.719    -0.039     (0)  
    H[13C][18O]O[18O]-   2.087e-10   1.910e-10    -9.680    -9.719    -0.039     (0)  
+   H[13C][18O]2O-   2.087e-10   1.910e-10    -9.680    -9.719    -0.039     (0)  
+   H[13C]O[18O]2-   2.087e-10   1.910e-10    -9.680    -9.719    -0.039     (0)  
    [13C]O2[18O]-2   1.867e-10   1.308e-10    -9.729    -9.884    -0.155     (0)  
 [14C](-4)     0.000e+00
-   [14C]H4         0.000e+00   0.000e+00  -137.945  -137.944     0.001     (0)  
+   [14C]H4         0.000e+00   0.000e+00  -137.156  -137.155     0.001     (0)  
 [14C](4)      9.536e-16
    H[14C]O3-       7.703e-16   7.047e-16   -15.113   -15.152    -0.039     (0)  
    [14C]O2         1.603e-16   1.605e-16   -15.795   -15.794     0.001     (0)  
    CaH[14C]O3+     1.627e-17   1.492e-17   -16.789   -16.826    -0.037     (0)  
-   H[14C]O2[18O]-   1.537e-18   1.406e-18   -17.813   -17.852    -0.039     (0)  
-   H[14C]O[18O]O-   1.537e-18   1.406e-18   -17.813   -17.852    -0.039     (0)  
    H[14C][18O]O2-   1.537e-18   1.406e-18   -17.813   -17.852    -0.039     (0)  
+   H[14C]O[18O]O-   1.537e-18   1.406e-18   -17.813   -17.852    -0.039     (0)  
+   H[14C]O2[18O]-   1.537e-18   1.406e-18   -17.813   -17.852    -0.039     (0)  
    Ca[14C]O3       8.917e-19   8.932e-19   -18.050   -18.049     0.001     (0)  
    [14C]O[18O]     6.665e-19   6.676e-19   -18.176   -18.175     0.001     (0)  
    [14C]O3-2       4.574e-19   3.205e-19   -18.340   -18.494    -0.155     (0)  
    CaH[14C]O2[18O]+   3.245e-20   2.977e-20   -19.489   -19.526    -0.037     (0)  
-   CaH[14C]O[18O]O+   3.245e-20   2.977e-20   -19.489   -19.526    -0.037     (0)  
    CaH[14C][18O]O2+   3.245e-20   2.977e-20   -19.489   -19.526    -0.037     (0)  
+   CaH[14C]O[18O]O+   3.245e-20   2.977e-20   -19.489   -19.526    -0.037     (0)  
    Ca[14C]O2[18O]   5.338e-21   5.346e-21   -20.273   -20.272     0.001     (0)  
+   H[14C][18O]O[18O]-   3.066e-21   2.805e-21   -20.513   -20.552    -0.039     (0)  
    H[14C]O[18O]2-   3.066e-21   2.805e-21   -20.513   -20.552    -0.039     (0)  
    H[14C][18O]2O-   3.066e-21   2.805e-21   -20.513   -20.552    -0.039     (0)  
-   H[14C][18O]O[18O]-   3.066e-21   2.805e-21   -20.513   -20.552    -0.039     (0)  
    [14C]O2[18O]-2   2.738e-21   1.918e-21   -20.563   -20.717    -0.155     (0)  
 [18O](-2)     1.109e-01
    H2[18O]         1.108e-01   1.991e-03    -0.955    -2.701    -1.746     (0)  
    HCO2[18O]-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    HC[18O]O2-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
+   HCO[18O]O-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-[18O](0)      6.170e-16
-   O[18O]          6.158e-16   6.168e-16   -15.211   -15.210     0.001     (0)  
-   [18O]2          6.143e-19   6.153e-19   -18.212   -18.211     0.001     (0)  
+   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+[18O](0)      2.489e-16
+   O[18O]          2.484e-16   2.488e-16   -15.605   -15.604     0.001     (0)  
+   [18O]2          2.478e-19   2.482e-19   -18.606   -18.605     0.001     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
   [13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
-  [13C]H4(g)     -124.25   -127.11   -2.86  [13C]H4
+  [13C]H4(g)     -123.46   -126.32   -2.86  [13C]H4
   [13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
   [13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
   [14C][18O]2(g)  -19.69    -21.19   -1.50  [14C][18O]2
-  [14C]H4(g)     -135.08   -137.94   -2.86  [14C]H4
+  [14C]H4(g)     -134.30   -137.16   -2.86  [14C]H4
   [14C]O2(g)      -14.33    -15.79   -1.47  [14C]O2
   [14C]O[18O](g)  -16.71    -18.49   -1.79  [14C]O[18O]
-  [18O]2(g)       -15.92    -18.21   -2.29  [18O]2
+  [18O]2(g)       -16.31    -18.61   -2.29  [18O]2
   C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
   Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
   Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
@@ -39269,14 +39259,14 @@ O(0)          3.098e-13
   CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
   CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
   Calcite          -0.01     -8.49   -8.48  CaCO3
-  CH4(g)         -122.29   -125.15   -2.86  CH4
+  CH4(g)         -121.50   -124.36   -2.86  CH4
   CO2(g)           -1.53     -3.00   -1.47  CO2
   CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-  H2(g)           -36.64    -39.79   -3.15  H2
+  H2(g)           -36.44    -39.59   -3.15  H2
   H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
   H2O(g)           -1.51     -0.00    1.51  H2O
-  O2(g)            -9.92    -12.81   -2.89  O2
-  O[18O](g)       -12.62    -15.51   -2.89  O[18O]
+  O2(g)           -10.31    -13.21   -2.89  O2
+  O[18O](g)       -13.01    -15.91   -2.89  O[18O]
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -39340,23 +39330,23 @@ Calcite                                     1.96e-02
 
      R(18O)              	 1.99519e-03	        -4.9901  permil    
      R(13C)              	 1.11327e-02	        -4.2447  permil    
-     R(14C)              	 1.60075e-13	         13.613  pmc       
+     R(14C)              	 1.60076e-13	         13.613  pmc       
      R(18O) H2O(l)       	 1.99519e-03	        -4.9916  permil    
      R(18O) OH-          	 1.92122e-03	        -41.879  permil    
      R(18O) H3O+         	 2.04133e-03	         18.016  permil    
      R(18O) O2(aq)       	 1.99519e-03	        -4.9916  permil    
      R(13C) CO2(aq)      	 1.10531e-02	        -11.371  permil    
-     R(14C) CO2(aq)      	 1.57791e-13	         13.419  pmc       
+     R(14C) CO2(aq)      	 1.57792e-13	         13.419  pmc       
      R(18O) CO2(aq)      	 2.07916e-03	         36.882  permil    
      R(18O) HCO3-        	 1.99519e-03	        -4.9916  permil    
      R(13C) HCO3-        	 1.11492e-02	        -2.7699  permil    
-     R(14C) HCO3-        	 1.60548e-13	         13.653  pmc       
+     R(14C) HCO3-        	 1.60549e-13	         13.653  pmc       
      R(18O) CO3-2        	 1.99519e-03	        -4.9916  permil    
      R(13C) CO3-2        	 1.11332e-02	        -4.2011  permil    
-     R(14C) CO3-2        	 1.60088e-13	         13.614  pmc       
+     R(14C) CO3-2        	 1.60089e-13	         13.614  pmc       
      R(18O) Calcite      	 2.05263e-03	         23.655  permil    
      R(13C) Calcite      	 1.11713e-02	       -0.79477  permil    
-     R(14C) Calcite      	 1.61185e-13	         13.707  pmc       
+     R(14C) Calcite      	 1.61186e-13	         13.708  pmc       
 
 --------------------------------Isotope Alphas---------------------------------
 
@@ -39366,12 +39356,12 @@ Calcite                                     1.96e-02
 
 Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
 Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
-Alpha 18O O2(aq)/H2O(l)                           1   -2.2845e-09             0
+Alpha 18O O2(aq)/H2O(l)                           1   -2.2691e-09             0
 Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1   -1.3323e-12             0
+Alpha 18O HCO3-/H2O(l)                            1   -2.9976e-12             0
 Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
 Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1   -1.7544e-09             0
+Alpha 18O CO3-2/H2O(l)                            1   -1.6972e-09             0
 Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
 Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
 Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
@@ -39391,14 +39381,14 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.989      Charge balance
-                                       pe  =  11.328      Adjusted to redox equilibrium
+                                       pe  =  11.214      Adjusted to redox equilibrium
                         Activity of water  =   0.998
                  Ionic strength (mol/kgw)  =   7.138e-03
                        Mass of water (kg)  =   9.971e-01
                  Total alkalinity (eq/kg)  =   4.902e-03
                        Total CO2 (mol/kg)  =   5.840e-03
                          Temperature (°C)  =  25.00
-                  Electrical balance (eq)  =   1.823e-13
+                  Electrical balance (eq)  =   3.128e-13
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
                                Iterations  =   2
                                   Total H  = 1.110126e+02
@@ -39413,14 +39403,14 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
    OH-             1.063e-07   9.713e-08    -6.973    -7.013    -0.039     (0)  
    H2O             5.556e+01   9.980e-01     1.745    -0.001     0.000     18.07
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -125.140  -125.139     0.001     (0)  
+   CH4             0.000e+00   0.000e+00  -124.225  -124.224     0.001     (0)  
 C(4)          5.840e-03
    HCO3-           4.704e-03   4.303e-03    -2.328    -2.366    -0.039     (0)  
    CO2             9.958e-04   9.975e-04    -3.002    -3.001     0.001     (0)  
    CaHCO3+         9.932e-05   9.111e-05    -4.003    -4.040    -0.037     (0)  
-   HCO2[18O]-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    HC[18O]O2-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
+   HCO[18O]O-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
+   HCO2[18O]-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    CaCO3           5.461e-06   5.470e-06    -5.263    -5.262     0.001     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CO3-2           2.801e-06   1.962e-06    -5.553    -5.707    -0.155     (0)  
@@ -39428,9 +39418,9 @@ C(4)          5.840e-03
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaCO2[18O]      3.269e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
+   HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HCO[18O]2-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HC[18O]2O-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
-   HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    CO2[18O]-2      1.677e-08   1.175e-08    -7.776    -7.930    -0.155     (0)  
 Ca            2.451e-03
    Ca+2            2.345e-03   1.659e-03    -2.630    -2.780    -0.150     (0)  
@@ -39438,51 +39428,51 @@ Ca            2.451e-03
    CaCO3           5.461e-06   5.470e-06    -5.263    -5.262     0.001     (0)  
    CaH[13C]O3+     1.107e-06   1.016e-06    -5.956    -5.993    -0.037     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    Ca[13C]O3       6.079e-08   6.089e-08    -7.216    -7.215     0.001     (0)  
    CaCO2[18O]      3.269e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-H(0)          3.295e-40
-   H2              1.647e-40   1.650e-40   -39.783   -39.782     0.001     (0)  
-O(0)          3.057e-13
-   O2              1.522e-13   1.525e-13   -12.818   -12.817     0.001     (0)  
-   O[18O]          6.074e-16   6.084e-16   -15.217   -15.216     0.001     (0)  
+H(0)          5.579e-40
+   H2              2.790e-40   2.794e-40   -39.554   -39.554     0.001     (0)  
+O(0)          1.066e-13
+   O2              5.309e-14   5.318e-14   -13.275   -13.274     0.001     (0)  
+   O[18O]          2.118e-16   2.122e-16   -15.674   -15.673     0.001     (0)  
 [13C](-4)     0.000e+00
-   [13C]H4         0.000e+00   0.000e+00  -127.096  -127.095     0.001     (0)  
+   [13C]H4         0.000e+00   0.000e+00  -126.181  -126.181     0.001     (0)  
 [13C](4)      6.501e-05
    H[13C]O3-       5.244e-05   4.798e-05    -4.280    -4.319    -0.039     (0)  
    [13C]O2         1.101e-05   1.102e-05    -4.958    -4.958     0.001     (0)  
    CaH[13C]O3+     1.107e-06   1.016e-06    -5.956    -5.993    -0.037     (0)  
-   H[13C]O2[18O]-   1.046e-07   9.572e-08    -6.980    -7.019    -0.039     (0)  
-   H[13C]O[18O]O-   1.046e-07   9.572e-08    -6.980    -7.019    -0.039     (0)  
    H[13C][18O]O2-   1.046e-07   9.572e-08    -6.980    -7.019    -0.039     (0)  
+   H[13C]O[18O]O-   1.046e-07   9.572e-08    -6.980    -7.019    -0.039     (0)  
+   H[13C]O2[18O]-   1.046e-07   9.572e-08    -6.980    -7.019    -0.039     (0)  
    Ca[13C]O3       6.079e-08   6.089e-08    -7.216    -7.215     0.001     (0)  
    [13C]O[18O]     4.577e-08   4.585e-08    -7.339    -7.339     0.001     (0)  
    [13C]O3-2       3.119e-08   2.185e-08    -7.506    -7.661    -0.155     (0)  
+   CaH[13C][18O]O2+   2.209e-09   2.027e-09    -8.656    -8.693    -0.037     (0)  
    CaH[13C]O2[18O]+   2.209e-09   2.027e-09    -8.656    -8.693    -0.037     (0)  
    CaH[13C]O[18O]O+   2.209e-09   2.027e-09    -8.656    -8.693    -0.037     (0)  
-   CaH[13C][18O]O2+   2.209e-09   2.027e-09    -8.656    -8.693    -0.037     (0)  
    Ca[13C]O2[18O]   3.639e-10   3.645e-10    -9.439    -9.438     0.001     (0)  
-   H[13C]O[18O]2-   2.088e-10   1.910e-10    -9.680    -9.719    -0.039     (0)  
-   H[13C][18O]2O-   2.088e-10   1.910e-10    -9.680    -9.719    -0.039     (0)  
    H[13C][18O]O[18O]-   2.088e-10   1.910e-10    -9.680    -9.719    -0.039     (0)  
+   H[13C][18O]2O-   2.088e-10   1.910e-10    -9.680    -9.719    -0.039     (0)  
+   H[13C]O[18O]2-   2.088e-10   1.910e-10    -9.680    -9.719    -0.039     (0)  
    [13C]O2[18O]-2   1.867e-10   1.308e-10    -9.729    -9.883    -0.155     (0)  
 [14C](-4)     0.000e+00
-   [14C]H4         0.000e+00   0.000e+00  -137.942  -137.941     0.001     (0)  
+   [14C]H4         0.000e+00   0.000e+00  -137.027  -137.026     0.001     (0)  
 [14C](4)      9.348e-16
-   H[14C]O3-       7.551e-16   6.909e-16   -15.122   -15.161    -0.039     (0)  
+   H[14C]O3-       7.552e-16   6.909e-16   -15.122   -15.161    -0.039     (0)  
    [14C]O2         1.571e-16   1.574e-16   -15.804   -15.803     0.001     (0)  
    CaH[14C]O3+     1.595e-17   1.463e-17   -16.797   -16.835    -0.037     (0)  
-   H[14C]O2[18O]-   1.507e-18   1.378e-18   -17.822   -17.861    -0.039     (0)  
-   H[14C]O[18O]O-   1.507e-18   1.378e-18   -17.822   -17.861    -0.039     (0)  
    H[14C][18O]O2-   1.507e-18   1.378e-18   -17.822   -17.861    -0.039     (0)  
+   H[14C]O[18O]O-   1.507e-18   1.378e-18   -17.822   -17.861    -0.039     (0)  
+   H[14C]O2[18O]-   1.507e-18   1.378e-18   -17.822   -17.861    -0.039     (0)  
    Ca[14C]O3       8.742e-19   8.756e-19   -18.058   -18.058     0.001     (0)  
    [14C]O[18O]     6.534e-19   6.545e-19   -18.185   -18.184     0.001     (0)  
    [14C]O3-2       4.484e-19   3.142e-19   -18.348   -18.503    -0.155     (0)  
    CaH[14C]O2[18O]+   3.182e-20   2.919e-20   -19.497   -19.535    -0.037     (0)  
-   CaH[14C]O[18O]O+   3.182e-20   2.919e-20   -19.497   -19.535    -0.037     (0)  
    CaH[14C][18O]O2+   3.182e-20   2.919e-20   -19.497   -19.535    -0.037     (0)  
-   Ca[14C]O2[18O]   5.232e-21   5.241e-21   -20.281   -20.281     0.001     (0)  
+   CaH[14C]O[18O]O+   3.182e-20   2.919e-20   -19.497   -19.535    -0.037     (0)  
+   Ca[14C]O2[18O]   5.233e-21   5.241e-21   -20.281   -20.281     0.001     (0)  
    H[14C]O[18O]2-   3.006e-21   2.750e-21   -20.522   -20.561    -0.039     (0)  
    H[14C][18O]2O-   3.006e-21   2.750e-21   -20.522   -20.561    -0.039     (0)  
    H[14C][18O]O[18O]-   3.006e-21   2.750e-21   -20.522   -20.561    -0.039     (0)  
@@ -39490,29 +39480,29 @@ O(0)          3.057e-13
 [18O](-2)     1.109e-01
    H2[18O]         1.108e-01   1.991e-03    -0.955    -2.701    -1.746     (0)  
    HCO2[18O]-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    HC[18O]O2-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
+   HCO[18O]O-      9.385e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-[18O](0)      6.086e-16
-   O[18O]          6.074e-16   6.084e-16   -15.217   -15.216     0.001     (0)  
-   [18O]2          6.060e-19   6.070e-19   -18.218   -18.217     0.001     (0)  
+[18O](0)      2.123e-16
+   O[18O]          2.118e-16   2.122e-16   -15.674   -15.673     0.001     (0)  
+   [18O]2          2.113e-19   2.117e-19   -18.675   -18.674     0.001     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
   [13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
-  [13C]H4(g)     -124.24   -127.10   -2.86  [13C]H4
+  [13C]H4(g)     -123.32   -126.18   -2.86  [13C]H4
   [13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
   [13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
   [14C][18O]2(g)  -19.70    -21.20   -1.50  [14C][18O]2
-  [14C]H4(g)     -135.08   -137.94   -2.86  [14C]H4
+  [14C]H4(g)     -134.17   -137.03   -2.86  [14C]H4
   [14C]O2(g)      -14.33    -15.80   -1.47  [14C]O2
   [14C]O[18O](g)  -16.72    -18.50   -1.79  [14C]O[18O]
-  [18O]2(g)       -15.93    -18.22   -2.29  [18O]2
+  [18O]2(g)       -16.38    -18.67   -2.29  [18O]2
   C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
   Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
   Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
@@ -39526,14 +39516,14 @@ O(0)          3.057e-13
   CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
   CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
   Calcite          -0.01     -8.49   -8.48  CaCO3
-  CH4(g)         -122.28   -125.14   -2.86  CH4
+  CH4(g)         -121.36   -124.22   -2.86  CH4
   CO2(g)           -1.53     -3.00   -1.47  CO2
   CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-  H2(g)           -36.63    -39.78   -3.15  H2
+  H2(g)           -36.40    -39.55   -3.15  H2
   H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
   H2O(g)           -1.51     -0.00    1.51  H2O
-  O2(g)            -9.92    -12.82   -2.89  O2
-  O[18O](g)       -12.62    -15.52   -2.89  O[18O]
+  O2(g)           -10.38    -13.27   -2.89  O2
+  O[18O](g)       -13.08    -15.97   -2.89  O[18O]
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -39597,23 +39587,23 @@ Calcite                                     2.01e-02
 
      R(18O)              	 1.99519e-03	          -4.99  permil    
      R(13C)              	 1.11334e-02	        -4.1896  permil    
-     R(14C)              	 1.56985e-13	          13.35  pmc       
+     R(14C)              	 1.56987e-13	          13.35  pmc       
      R(18O) H2O(l)       	 1.99519e-03	        -4.9915  permil    
      R(18O) OH-          	 1.92122e-03	        -41.879  permil    
      R(18O) H3O+         	 2.04133e-03	         18.016  permil    
      R(18O) O2(aq)       	 1.99519e-03	        -4.9915  permil    
      R(13C) CO2(aq)      	 1.10537e-02	        -11.316  permil    
-     R(14C) CO2(aq)      	 1.54745e-13	          13.16  pmc       
+     R(14C) CO2(aq)      	 1.54746e-13	          13.16  pmc       
      R(18O) CO2(aq)      	 2.07916e-03	         36.882  permil    
      R(18O) HCO3-        	 1.99519e-03	        -4.9915  permil    
      R(13C) HCO3-        	 1.11498e-02	        -2.7148  permil    
-     R(14C) HCO3-        	 1.57449e-13	          13.39  pmc       
+     R(14C) HCO3-        	 1.57450e-13	          13.39  pmc       
      R(18O) CO3-2        	 1.99519e-03	        -4.9915  permil    
      R(13C) CO3-2        	 1.11338e-02	         -4.146  permil    
-     R(14C) CO3-2        	 1.56998e-13	         13.351  pmc       
+     R(14C) CO3-2        	 1.56999e-13	         13.351  pmc       
      R(18O) Calcite      	 2.05263e-03	         23.655  permil    
      R(13C) Calcite      	 1.11719e-02	       -0.73948  permil    
-     R(14C) Calcite      	 1.58074e-13	         13.443  pmc       
+     R(14C) Calcite      	 1.58075e-13	         13.443  pmc       
 
 --------------------------------Isotope Alphas---------------------------------
 
@@ -39623,12 +39613,12 @@ Calcite                                     2.01e-02
 
 Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
 Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
-Alpha 18O O2(aq)/H2O(l)                           1   -2.2752e-09             0
+Alpha 18O O2(aq)/H2O(l)                           1   -2.2593e-09             0
 Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1   -1.1102e-12             0
+Alpha 18O HCO3-/H2O(l)                            1    -4.774e-12             0
 Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
 Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1   -1.5427e-09             0
+Alpha 18O CO3-2/H2O(l)                            1   -1.6922e-09             0
 Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
 Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
 Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
@@ -39648,14 +39638,14 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.989      Charge balance
-                                       pe  =  11.329      Adjusted to redox equilibrium
+                                       pe  =  11.163      Adjusted to redox equilibrium
                         Activity of water  =   0.998
                  Ionic strength (mol/kgw)  =   7.138e-03
                        Mass of water (kg)  =   9.971e-01
                  Total alkalinity (eq/kg)  =   4.902e-03
                        Total CO2 (mol/kg)  =   5.840e-03
                          Temperature (°C)  =  25.00
-                  Electrical balance (eq)  =   1.823e-13
+                  Electrical balance (eq)  =   3.127e-13
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
                                Iterations  =   2
                                   Total H  = 1.110126e+02
@@ -39670,24 +39660,24 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
    OH-             1.063e-07   9.713e-08    -6.973    -7.013    -0.039     (0)  
    H2O             5.556e+01   9.980e-01     1.745    -0.001     0.000     18.07
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -125.146  -125.145     0.001     (0)  
+   CH4             0.000e+00   0.000e+00  -123.813  -123.812     0.001     (0)  
 C(4)          5.840e-03
    HCO3-           4.704e-03   4.303e-03    -2.328    -2.366    -0.039     (0)  
    CO2             9.958e-04   9.975e-04    -3.002    -3.001     0.001     (0)  
    CaHCO3+         9.932e-05   9.111e-05    -4.003    -4.040    -0.037     (0)  
-   HCO2[18O]-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    HCO[18O]O-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
+   HCO2[18O]-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    HC[18O]O2-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    CaCO3           5.461e-06   5.470e-06    -5.263    -5.262     0.001     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CO3-2           2.801e-06   1.962e-06    -5.553    -5.707    -0.155     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaCO2[18O]      3.269e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
+   HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HCO[18O]2-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HC[18O]2O-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
-   HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    CO2[18O]-2      1.677e-08   1.175e-08    -7.776    -7.930    -0.155     (0)  
 Ca            2.451e-03
    Ca+2            2.345e-03   1.659e-03    -2.630    -2.780    -0.150     (0)  
@@ -39695,23 +39685,23 @@ Ca            2.451e-03
    CaCO3           5.461e-06   5.470e-06    -5.263    -5.262     0.001     (0)  
    CaH[13C]O3+     1.107e-06   1.016e-06    -5.956    -5.993    -0.037     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    Ca[13C]O3       6.080e-08   6.090e-08    -7.216    -7.215     0.001     (0)  
    CaCO2[18O]      3.269e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-H(0)          3.283e-40
-   H2              1.641e-40   1.644e-40   -39.785   -39.784     0.001     (0)  
-O(0)          3.079e-13
-   O2              1.533e-13   1.536e-13   -12.814   -12.814     0.001     (0)  
-   O[18O]          6.119e-16   6.129e-16   -15.213   -15.213     0.001     (0)  
+H(0)          7.071e-40
+   H2              3.535e-40   3.541e-40   -39.452   -39.451     0.001     (0)  
+O(0)          6.637e-14
+   O2              3.305e-14   3.311e-14   -13.481   -13.480     0.001     (0)  
+   O[18O]          1.319e-16   1.321e-16   -15.880   -15.879     0.001     (0)  
 [13C](-4)     0.000e+00
-   [13C]H4         0.000e+00   0.000e+00  -127.103  -127.102     0.001     (0)  
+   [13C]H4         0.000e+00   0.000e+00  -125.770  -125.769     0.001     (0)  
 [13C](4)      6.502e-05
    H[13C]O3-       5.244e-05   4.798e-05    -4.280    -4.319    -0.039     (0)  
    [13C]O2         1.101e-05   1.103e-05    -4.958    -4.958     0.001     (0)  
    CaH[13C]O3+     1.107e-06   1.016e-06    -5.956    -5.993    -0.037     (0)  
-   H[13C]O2[18O]-   1.046e-07   9.573e-08    -6.980    -7.019    -0.039     (0)  
    H[13C]O[18O]O-   1.046e-07   9.573e-08    -6.980    -7.019    -0.039     (0)  
+   H[13C]O2[18O]-   1.046e-07   9.573e-08    -6.980    -7.019    -0.039     (0)  
    H[13C][18O]O2-   1.046e-07   9.573e-08    -6.980    -7.019    -0.039     (0)  
    Ca[13C]O3       6.080e-08   6.090e-08    -7.216    -7.215     0.001     (0)  
    [13C]O[18O]     4.577e-08   4.585e-08    -7.339    -7.339     0.001     (0)  
@@ -39720,56 +39710,56 @@ O(0)          3.079e-13
    CaH[13C]O[18O]O+   2.210e-09   2.027e-09    -8.656    -8.693    -0.037     (0)  
    CaH[13C][18O]O2+   2.210e-09   2.027e-09    -8.656    -8.693    -0.037     (0)  
    Ca[13C]O2[18O]   3.639e-10   3.645e-10    -9.439    -9.438     0.001     (0)  
-   H[13C]O[18O]2-   2.088e-10   1.910e-10    -9.680    -9.719    -0.039     (0)  
-   H[13C][18O]2O-   2.088e-10   1.910e-10    -9.680    -9.719    -0.039     (0)  
    H[13C][18O]O[18O]-   2.088e-10   1.910e-10    -9.680    -9.719    -0.039     (0)  
+   H[13C][18O]2O-   2.088e-10   1.910e-10    -9.680    -9.719    -0.039     (0)  
+   H[13C]O[18O]2-   2.088e-10   1.910e-10    -9.680    -9.719    -0.039     (0)  
    [13C]O2[18O]-2   1.867e-10   1.308e-10    -9.729    -9.883    -0.155     (0)  
 [14C](-4)     0.000e+00
-   [14C]H4         0.000e+00   0.000e+00  -137.956  -137.956     0.001     (0)  
+   [14C]H4         0.000e+00   0.000e+00  -136.624  -136.623     0.001     (0)  
 [14C](4)      9.168e-16
    H[14C]O3-       7.406e-16   6.775e-16   -15.130   -15.169    -0.039     (0)  
    [14C]O2         1.541e-16   1.544e-16   -15.812   -15.811     0.001     (0)  
    CaH[14C]O3+     1.564e-17   1.435e-17   -16.806   -16.843    -0.037     (0)  
-   H[14C]O2[18O]-   1.478e-18   1.352e-18   -17.830   -17.869    -0.039     (0)  
-   H[14C]O[18O]O-   1.478e-18   1.352e-18   -17.830   -17.869    -0.039     (0)  
    H[14C][18O]O2-   1.478e-18   1.352e-18   -17.830   -17.869    -0.039     (0)  
+   H[14C]O[18O]O-   1.478e-18   1.352e-18   -17.830   -17.869    -0.039     (0)  
+   H[14C]O2[18O]-   1.478e-18   1.352e-18   -17.830   -17.869    -0.039     (0)  
    Ca[14C]O3       8.573e-19   8.587e-19   -18.067   -18.066     0.001     (0)  
    [14C]O[18O]     6.408e-19   6.418e-19   -18.193   -18.193     0.001     (0)  
    [14C]O3-2       4.398e-19   3.081e-19   -18.357   -18.511    -0.155     (0)  
    CaH[14C]O2[18O]+   3.120e-20   2.862e-20   -19.506   -19.543    -0.037     (0)  
-   CaH[14C]O[18O]O+   3.120e-20   2.862e-20   -19.506   -19.543    -0.037     (0)  
    CaH[14C][18O]O2+   3.120e-20   2.862e-20   -19.506   -19.543    -0.037     (0)  
-   Ca[14C]O2[18O]   5.131e-21   5.140e-21   -20.290   -20.289     0.001     (0)  
-   H[14C]O[18O]2-   2.948e-21   2.697e-21   -20.530   -20.569    -0.039     (0)  
+   CaH[14C]O[18O]O+   3.120e-20   2.862e-20   -19.506   -19.543    -0.037     (0)  
+   Ca[14C]O2[18O]   5.132e-21   5.140e-21   -20.290   -20.289     0.001     (0)  
    H[14C][18O]2O-   2.948e-21   2.697e-21   -20.530   -20.569    -0.039     (0)  
    H[14C][18O]O[18O]-   2.948e-21   2.697e-21   -20.530   -20.569    -0.039     (0)  
+   H[14C]O[18O]2-   2.948e-21   2.697e-21   -20.530   -20.569    -0.039     (0)  
    [14C]O2[18O]-2   2.632e-21   1.844e-21   -20.580   -20.734    -0.155     (0)  
 [18O](-2)     1.109e-01
    H2[18O]         1.108e-01   1.991e-03    -0.955    -2.701    -1.746     (0)  
    HCO2[18O]-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    HC[18O]O2-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
+   HCO[18O]O-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-[18O](0)      6.131e-16
-   O[18O]          6.119e-16   6.129e-16   -15.213   -15.213     0.001     (0)  
-   [18O]2          6.104e-19   6.114e-19   -18.214   -18.214     0.001     (0)  
+   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+[18O](0)      1.322e-16
+   O[18O]          1.319e-16   1.321e-16   -15.880   -15.879     0.001     (0)  
+   [18O]2          1.316e-19   1.318e-19   -18.881   -18.880     0.001     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
   [13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
-  [13C]H4(g)     -124.24   -127.10   -2.86  [13C]H4
+  [13C]H4(g)     -122.91   -125.77   -2.86  [13C]H4
   [13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
   [13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
   [14C][18O]2(g)  -19.71    -21.21   -1.50  [14C][18O]2
-  [14C]H4(g)     -135.10   -137.96   -2.86  [14C]H4
+  [14C]H4(g)     -133.76   -136.62   -2.86  [14C]H4
   [14C]O2(g)      -14.34    -15.81   -1.47  [14C]O2
   [14C]O[18O](g)  -16.72    -18.51   -1.79  [14C]O[18O]
-  [18O]2(g)       -15.92    -18.21   -2.29  [18O]2
+  [18O]2(g)       -16.59    -18.88   -2.29  [18O]2
   C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
   Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
   Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
@@ -39783,14 +39773,14 @@ O(0)          3.079e-13
   CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
   CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
   Calcite          -0.01     -8.49   -8.48  CaCO3
-  CH4(g)         -122.29   -125.15   -2.86  CH4
+  CH4(g)         -120.95   -123.81   -2.86  CH4
   CO2(g)           -1.53     -3.00   -1.47  CO2
   CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-  H2(g)           -36.63    -39.78   -3.15  H2
+  H2(g)           -36.30    -39.45   -3.15  H2
   H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
   H2O(g)           -1.51     -0.00    1.51  H2O
-  O2(g)            -9.92    -12.81   -2.89  O2
-  O[18O](g)       -12.62    -15.51   -2.89  O[18O]
+  O2(g)           -10.59    -13.48   -2.89  O2
+  O[18O](g)       -13.29    -16.18   -2.89  O[18O]
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -39854,23 +39844,23 @@ Calcite                                     2.06e-02
 
      R(18O)              	 1.99519e-03	        -4.9898  permil    
      R(13C)              	 1.11340e-02	        -4.1366  permil    
-     R(14C)              	 1.54013e-13	         13.098  pmc       
+     R(14C)              	 1.54014e-13	         13.098  pmc       
      R(18O) H2O(l)       	 1.99519e-03	        -4.9914  permil    
      R(18O) OH-          	 1.92122e-03	        -41.879  permil    
      R(18O) H3O+         	 2.04133e-03	         18.017  permil    
      R(18O) O2(aq)       	 1.99519e-03	        -4.9914  permil    
      R(13C) CO2(aq)      	 1.10543e-02	        -11.264  permil    
-     R(14C) CO2(aq)      	 1.51815e-13	         12.911  pmc       
+     R(14C) CO2(aq)      	 1.51816e-13	         12.911  pmc       
      R(18O) CO2(aq)      	 2.07916e-03	         36.883  permil    
      R(18O) HCO3-        	 1.99519e-03	        -4.9914  permil    
      R(13C) HCO3-        	 1.11504e-02	        -2.6617  permil    
-     R(14C) HCO3-        	 1.54468e-13	         13.136  pmc       
+     R(14C) HCO3-        	 1.54469e-13	         13.136  pmc       
      R(18O) CO3-2        	 1.99519e-03	        -4.9914  permil    
      R(13C) CO3-2        	 1.11344e-02	        -4.0929  permil    
-     R(14C) CO3-2        	 1.54025e-13	         13.099  pmc       
+     R(14C) CO3-2        	 1.54026e-13	         13.099  pmc       
      R(18O) Calcite      	 2.05263e-03	         23.655  permil    
      R(13C) Calcite      	 1.11725e-02	       -0.68629  permil    
-     R(14C) Calcite      	 1.55080e-13	         13.188  pmc       
+     R(14C) Calcite      	 1.55081e-13	         13.188  pmc       
 
 --------------------------------Isotope Alphas---------------------------------
 
@@ -39880,12 +39870,12 @@ Calcite                                     2.06e-02
 
 Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
 Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
-Alpha 18O O2(aq)/H2O(l)                           1    -2.241e-09             0
+Alpha 18O O2(aq)/H2O(l)                           1   -2.2267e-09             0
 Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1   -2.9976e-12             0
+Alpha 18O HCO3-/H2O(l)                            1   -1.1102e-12             0
 Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
 Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1   -1.6863e-09             0
+Alpha 18O CO3-2/H2O(l)                            1   -1.5661e-09             0
 Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
 Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
 Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
@@ -39905,14 +39895,14 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.989      Charge balance
-                                       pe  =  11.327      Adjusted to redox equilibrium
+                                       pe  =  11.140      Adjusted to redox equilibrium
                         Activity of water  =   0.998
                  Ionic strength (mol/kgw)  =   7.138e-03
                        Mass of water (kg)  =   9.971e-01
                  Total alkalinity (eq/kg)  =   4.902e-03
                        Total CO2 (mol/kg)  =   5.840e-03
                          Temperature (°C)  =  25.00
-                  Electrical balance (eq)  =   1.823e-13
+                  Electrical balance (eq)  =   3.127e-13
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
                                Iterations  =   2
                                   Total H  = 1.110126e+02
@@ -39927,14 +39917,14 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
    OH-             1.063e-07   9.713e-08    -6.973    -7.013    -0.039     (0)  
    H2O             5.556e+01   9.980e-01     1.745    -0.001     0.000     18.07
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -125.131  -125.131     0.001     (0)  
+   CH4             0.000e+00   0.000e+00  -123.629  -123.628     0.001     (0)  
 C(4)          5.840e-03
    HCO3-           4.704e-03   4.303e-03    -2.328    -2.366    -0.039     (0)  
    CO2             9.958e-04   9.975e-04    -3.002    -3.001     0.001     (0)  
    CaHCO3+         9.932e-05   9.111e-05    -4.003    -4.040    -0.037     (0)  
    HCO2[18O]-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    HC[18O]O2-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
+   HCO[18O]O-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    CaCO3           5.461e-06   5.470e-06    -5.263    -5.262     0.001     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CO3-2           2.801e-06   1.962e-06    -5.553    -5.707    -0.155     (0)  
@@ -39942,9 +39932,9 @@ C(4)          5.840e-03
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaCO2[18O]      3.269e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
+   HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HCO[18O]2-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HC[18O]2O-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
-   HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    CO2[18O]-2      1.677e-08   1.175e-08    -7.776    -7.930    -0.155     (0)  
 Ca            2.451e-03
    Ca+2            2.345e-03   1.659e-03    -2.630    -2.780    -0.150     (0)  
@@ -39952,81 +39942,81 @@ Ca            2.451e-03
    CaCO3           5.461e-06   5.470e-06    -5.263    -5.262     0.001     (0)  
    CaH[13C]O3+     1.108e-06   1.016e-06    -5.956    -5.993    -0.037     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    Ca[13C]O3       6.080e-08   6.090e-08    -7.216    -7.215     0.001     (0)  
    CaCO2[18O]      3.269e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-H(0)          3.311e-40
-   H2              1.655e-40   1.658e-40   -39.781   -39.780     0.001     (0)  
-O(0)          3.027e-13
-   O2              1.507e-13   1.510e-13   -12.822   -12.821     0.001     (0)  
-   O[18O]          6.015e-16   6.025e-16   -15.221   -15.220     0.001     (0)  
+H(0)          7.864e-40
+   H2              3.932e-40   3.938e-40   -39.405   -39.405     0.001     (0)  
+O(0)          5.366e-14
+   O2              2.672e-14   2.677e-14   -13.573   -13.572     0.001     (0)  
+   O[18O]          1.066e-16   1.068e-16   -15.972   -15.971     0.001     (0)  
 [13C](-4)     0.000e+00
-   [13C]H4         0.000e+00   0.000e+00  -127.088  -127.087     0.001     (0)  
+   [13C]H4         0.000e+00   0.000e+00  -125.585  -125.584     0.001     (0)  
 [13C](4)      6.502e-05
    H[13C]O3-       5.245e-05   4.798e-05    -4.280    -4.319    -0.039     (0)  
    [13C]O2         1.101e-05   1.103e-05    -4.958    -4.958     0.001     (0)  
    CaH[13C]O3+     1.108e-06   1.016e-06    -5.956    -5.993    -0.037     (0)  
    H[13C]O2[18O]-   1.046e-07   9.573e-08    -6.980    -7.019    -0.039     (0)  
-   H[13C]O[18O]O-   1.046e-07   9.573e-08    -6.980    -7.019    -0.039     (0)  
    H[13C][18O]O2-   1.046e-07   9.573e-08    -6.980    -7.019    -0.039     (0)  
+   H[13C]O[18O]O-   1.046e-07   9.573e-08    -6.980    -7.019    -0.039     (0)  
    Ca[13C]O3       6.080e-08   6.090e-08    -7.216    -7.215     0.001     (0)  
    [13C]O[18O]     4.577e-08   4.585e-08    -7.339    -7.339     0.001     (0)  
    [13C]O3-2       3.119e-08   2.185e-08    -7.506    -7.661    -0.155     (0)  
-   CaH[13C]O2[18O]+   2.210e-09   2.027e-09    -8.656    -8.693    -0.037     (0)  
    CaH[13C]O[18O]O+   2.210e-09   2.027e-09    -8.656    -8.693    -0.037     (0)  
    CaH[13C][18O]O2+   2.210e-09   2.027e-09    -8.656    -8.693    -0.037     (0)  
+   CaH[13C]O2[18O]+   2.210e-09   2.027e-09    -8.656    -8.693    -0.037     (0)  
    Ca[13C]O2[18O]   3.639e-10   3.645e-10    -9.439    -9.438     0.001     (0)  
-   H[13C]O[18O]2-   2.088e-10   1.910e-10    -9.680    -9.719    -0.039     (0)  
-   H[13C][18O]2O-   2.088e-10   1.910e-10    -9.680    -9.719    -0.039     (0)  
    H[13C][18O]O[18O]-   2.088e-10   1.910e-10    -9.680    -9.719    -0.039     (0)  
+   H[13C][18O]2O-   2.088e-10   1.910e-10    -9.680    -9.719    -0.039     (0)  
+   H[13C]O[18O]2-   2.088e-10   1.910e-10    -9.680    -9.719    -0.039     (0)  
    [13C]O2[18O]-2   1.867e-10   1.308e-10    -9.729    -9.883    -0.155     (0)  
 [14C](-4)     0.000e+00
-   [14C]H4         0.000e+00   0.000e+00  -137.950  -137.949     0.001     (0)  
+   [14C]H4         0.000e+00   0.000e+00  -136.447  -136.447     0.001     (0)  
 [14C](4)      8.994e-16
-   H[14C]O3-       7.265e-16   6.647e-16   -15.139   -15.177    -0.039     (0)  
+   H[14C]O3-       7.266e-16   6.647e-16   -15.139   -15.177    -0.039     (0)  
    [14C]O2         1.512e-16   1.514e-16   -15.821   -15.820     0.001     (0)  
    CaH[14C]O3+     1.534e-17   1.407e-17   -16.814   -16.852    -0.037     (0)  
-   H[14C]O2[18O]-   1.450e-18   1.326e-18   -17.839   -17.877    -0.039     (0)  
-   H[14C]O[18O]O-   1.450e-18   1.326e-18   -17.839   -17.877    -0.039     (0)  
    H[14C][18O]O2-   1.450e-18   1.326e-18   -17.839   -17.877    -0.039     (0)  
+   H[14C]O[18O]O-   1.450e-18   1.326e-18   -17.839   -17.877    -0.039     (0)  
+   H[14C]O2[18O]-   1.450e-18   1.326e-18   -17.839   -17.877    -0.039     (0)  
    Ca[14C]O3       8.411e-19   8.425e-19   -18.075   -18.074     0.001     (0)  
    [14C]O[18O]     6.287e-19   6.297e-19   -18.202   -18.201     0.001     (0)  
    [14C]O3-2       4.315e-19   3.023e-19   -18.365   -18.520    -0.155     (0)  
    CaH[14C]O2[18O]+   3.061e-20   2.808e-20   -19.514   -19.552    -0.037     (0)  
-   CaH[14C]O[18O]O+   3.061e-20   2.808e-20   -19.514   -19.552    -0.037     (0)  
    CaH[14C][18O]O2+   3.061e-20   2.808e-20   -19.514   -19.552    -0.037     (0)  
+   CaH[14C]O[18O]O+   3.061e-20   2.808e-20   -19.514   -19.552    -0.037     (0)  
    Ca[14C]O2[18O]   5.034e-21   5.043e-21   -20.298   -20.297     0.001     (0)  
+   H[14C][18O]O[18O]-   2.892e-21   2.646e-21   -20.539   -20.577    -0.039     (0)  
    H[14C]O[18O]2-   2.892e-21   2.646e-21   -20.539   -20.577    -0.039     (0)  
    H[14C][18O]2O-   2.892e-21   2.646e-21   -20.539   -20.577    -0.039     (0)  
-   H[14C][18O]O[18O]-   2.892e-21   2.646e-21   -20.539   -20.577    -0.039     (0)  
    [14C]O2[18O]-2   2.583e-21   1.809e-21   -20.588   -20.743    -0.155     (0)  
 [18O](-2)     1.109e-01
    H2[18O]         1.108e-01   1.991e-03    -0.955    -2.701    -1.746     (0)  
    HCO2[18O]-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    HC[18O]O2-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
+   HCO[18O]O-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-[18O](0)      6.027e-16
-   O[18O]          6.015e-16   6.025e-16   -15.221   -15.220     0.001     (0)  
-   [18O]2          6.001e-19   6.011e-19   -18.222   -18.221     0.001     (0)  
+[18O](0)      1.069e-16
+   O[18O]          1.066e-16   1.068e-16   -15.972   -15.971     0.001     (0)  
+   [18O]2          1.064e-19   1.066e-19   -18.973   -18.972     0.001     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
   [13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
-  [13C]H4(g)     -124.23   -127.09   -2.86  [13C]H4
+  [13C]H4(g)     -122.72   -125.58   -2.86  [13C]H4
   [13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
   [13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
   [14C][18O]2(g)  -19.72    -21.22   -1.50  [14C][18O]2
-  [14C]H4(g)     -135.09   -137.95   -2.86  [14C]H4
+  [14C]H4(g)     -133.59   -136.45   -2.86  [14C]H4
   [14C]O2(g)      -14.35    -15.82   -1.47  [14C]O2
   [14C]O[18O](g)  -16.73    -18.52   -1.79  [14C]O[18O]
-  [18O]2(g)       -15.93    -18.22   -2.29  [18O]2
+  [18O]2(g)       -16.68    -18.97   -2.29  [18O]2
   C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
   Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
   Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
@@ -40040,14 +40030,14 @@ O(0)          3.027e-13
   CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
   CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
   Calcite          -0.01     -8.49   -8.48  CaCO3
-  CH4(g)         -122.27   -125.13   -2.86  CH4
+  CH4(g)         -120.77   -123.63   -2.86  CH4
   CO2(g)           -1.53     -3.00   -1.47  CO2
   CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-  H2(g)           -36.63    -39.78   -3.15  H2
+  H2(g)           -36.25    -39.40   -3.15  H2
   H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
   H2O(g)           -1.51     -0.00    1.51  H2O
-  O2(g)            -9.93    -12.82   -2.89  O2
-  O[18O](g)       -12.63    -15.52   -2.89  O[18O]
+  O2(g)           -10.68    -13.57   -2.89  O2
+  O[18O](g)       -13.38    -16.27   -2.89  O[18O]
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -40117,17 +40107,17 @@ Calcite                                     2.11e-02
      R(18O) H3O+         	 2.04133e-03	         18.017  permil    
      R(18O) O2(aq)       	 1.99519e-03	        -4.9912  permil    
      R(13C) CO2(aq)      	 1.10548e-02	        -11.213  permil    
-     R(14C) CO2(aq)      	 1.48993e-13	         12.671  pmc       
+     R(14C) CO2(aq)      	 1.48994e-13	         12.671  pmc       
      R(18O) CO2(aq)      	 2.07916e-03	         36.883  permil    
      R(18O) HCO3-        	 1.99519e-03	        -4.9912  permil    
      R(13C) HCO3-        	 1.11510e-02	        -2.6105  permil    
-     R(14C) HCO3-        	 1.51597e-13	         12.892  pmc       
+     R(14C) HCO3-        	 1.51598e-13	         12.892  pmc       
      R(18O) CO3-2        	 1.99519e-03	        -4.9912  permil    
      R(13C) CO3-2        	 1.11350e-02	        -4.0419  permil    
-     R(14C) CO3-2        	 1.51162e-13	         12.855  pmc       
+     R(14C) CO3-2        	 1.51163e-13	         12.855  pmc       
      R(18O) Calcite      	 2.05263e-03	         23.655  permil    
      R(13C) Calcite      	 1.11731e-02	       -0.63507  permil    
-     R(14C) Calcite      	 1.52198e-13	         12.943  pmc       
+     R(14C) Calcite      	 1.52199e-13	         12.943  pmc       
 
 --------------------------------Isotope Alphas---------------------------------
 
@@ -40137,12 +40127,12 @@ Calcite                                     2.11e-02
 
 Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
 Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
-Alpha 18O O2(aq)/H2O(l)                           1   -2.2512e-09             0
+Alpha 18O O2(aq)/H2O(l)                           1   -2.2358e-09             0
 Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1   -4.5519e-12             0
+Alpha 18O HCO3-/H2O(l)                            1   -6.3283e-12             0
 Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
 Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1   -1.6798e-09             0
+Alpha 18O CO3-2/H2O(l)                            1    -1.625e-09             0
 Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
 Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
 Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
@@ -40162,14 +40152,14 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.989      Charge balance
-                                       pe  =  11.318      Adjusted to redox equilibrium
+                                       pe  =  11.131      Adjusted to redox equilibrium
                         Activity of water  =   0.998
                  Ionic strength (mol/kgw)  =   7.138e-03
                        Mass of water (kg)  =   9.971e-01
                  Total alkalinity (eq/kg)  =   4.902e-03
                        Total CO2 (mol/kg)  =   5.840e-03
                          Temperature (°C)  =  25.00
-                  Electrical balance (eq)  =   1.823e-13
+                  Electrical balance (eq)  =   3.127e-13
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
                                Iterations  =   2
                                   Total H  = 1.110126e+02
@@ -40184,24 +40174,24 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
    OH-             1.063e-07   9.713e-08    -6.973    -7.013    -0.039     (0)  
    H2O             5.556e+01   9.980e-01     1.745    -0.001     0.000     18.07
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -125.055  -125.054     0.001     (0)  
+   CH4             0.000e+00   0.000e+00  -123.559  -123.559     0.001     (0)  
 C(4)          5.840e-03
    HCO3-           4.704e-03   4.303e-03    -2.328    -2.366    -0.039     (0)  
    CO2             9.958e-04   9.975e-04    -3.002    -3.001     0.001     (0)  
    CaHCO3+         9.932e-05   9.111e-05    -4.003    -4.040    -0.037     (0)  
-   HCO2[18O]-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    HC[18O]O2-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
+   HCO[18O]O-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
+   HCO2[18O]-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    CaCO3           5.461e-06   5.470e-06    -5.263    -5.262     0.001     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CO3-2           2.801e-06   1.962e-06    -5.553    -5.707    -0.155     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaCO2[18O]      3.269e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
+   HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HCO[18O]2-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HC[18O]2O-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
-   HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    CO2[18O]-2      1.677e-08   1.175e-08    -7.776    -7.930    -0.155     (0)  
 Ca            2.451e-03
    Ca+2            2.345e-03   1.659e-03    -2.630    -2.780    -0.150     (0)  
@@ -40209,50 +40199,50 @@ Ca            2.451e-03
    CaCO3           5.461e-06   5.470e-06    -5.263    -5.262     0.001     (0)  
    CaH[13C]O3+     1.108e-06   1.016e-06    -5.956    -5.993    -0.037     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    Ca[13C]O3       6.080e-08   6.090e-08    -7.216    -7.215     0.001     (0)  
    CaCO2[18O]      3.269e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-H(0)          3.459e-40
-   H2              1.730e-40   1.733e-40   -39.762   -39.761     0.001     (0)  
-O(0)          2.773e-13
-   O2              1.381e-13   1.383e-13   -12.860   -12.859     0.001     (0)  
-   O[18O]          5.510e-16   5.519e-16   -15.259   -15.258     0.001     (0)  
+H(0)          8.183e-40
+   H2              4.092e-40   4.098e-40   -39.388   -39.387     0.001     (0)  
+O(0)          4.955e-14
+   O2              2.468e-14   2.472e-14   -13.608   -13.607     0.001     (0)  
+   O[18O]          9.847e-17   9.863e-17   -16.007   -16.006     0.001     (0)  
 [13C](-4)     0.000e+00
-   [13C]H4         0.000e+00   0.000e+00  -127.011  -127.011     0.001     (0)  
+   [13C]H4         0.000e+00   0.000e+00  -125.516  -125.515     0.001     (0)  
 [13C](4)      6.503e-05
    H[13C]O3-       5.245e-05   4.798e-05    -4.280    -4.319    -0.039     (0)  
    [13C]O2         1.101e-05   1.103e-05    -4.958    -4.958     0.001     (0)  
    CaH[13C]O3+     1.108e-06   1.016e-06    -5.956    -5.993    -0.037     (0)  
-   H[13C]O2[18O]-   1.046e-07   9.574e-08    -6.980    -7.019    -0.039     (0)  
-   H[13C]O[18O]O-   1.046e-07   9.574e-08    -6.980    -7.019    -0.039     (0)  
    H[13C][18O]O2-   1.046e-07   9.574e-08    -6.980    -7.019    -0.039     (0)  
+   H[13C]O[18O]O-   1.046e-07   9.574e-08    -6.980    -7.019    -0.039     (0)  
+   H[13C]O2[18O]-   1.046e-07   9.574e-08    -6.980    -7.019    -0.039     (0)  
    Ca[13C]O3       6.080e-08   6.090e-08    -7.216    -7.215     0.001     (0)  
    [13C]O[18O]     4.578e-08   4.585e-08    -7.339    -7.339     0.001     (0)  
    [13C]O3-2       3.119e-08   2.185e-08    -7.506    -7.661    -0.155     (0)  
+   CaH[13C][18O]O2+   2.210e-09   2.027e-09    -8.656    -8.693    -0.037     (0)  
    CaH[13C]O2[18O]+   2.210e-09   2.027e-09    -8.656    -8.693    -0.037     (0)  
    CaH[13C]O[18O]O+   2.210e-09   2.027e-09    -8.656    -8.693    -0.037     (0)  
-   CaH[13C][18O]O2+   2.210e-09   2.027e-09    -8.656    -8.693    -0.037     (0)  
    Ca[13C]O2[18O]   3.639e-10   3.645e-10    -9.439    -9.438     0.001     (0)  
-   H[13C]O[18O]2-   2.088e-10   1.910e-10    -9.680    -9.719    -0.039     (0)  
-   H[13C][18O]2O-   2.088e-10   1.910e-10    -9.680    -9.719    -0.039     (0)  
    H[13C][18O]O[18O]-   2.088e-10   1.910e-10    -9.680    -9.719    -0.039     (0)  
+   H[13C][18O]2O-   2.088e-10   1.910e-10    -9.680    -9.719    -0.039     (0)  
+   H[13C]O[18O]2-   2.088e-10   1.910e-10    -9.680    -9.719    -0.039     (0)  
    [13C]O2[18O]-2   1.867e-10   1.308e-10    -9.729    -9.883    -0.155     (0)  
 [14C](-4)     0.000e+00
-   [14C]H4         0.000e+00   0.000e+00  -137.882  -137.881     0.001     (0)  
+   [14C]H4         0.000e+00   0.000e+00  -136.386  -136.385     0.001     (0)  
 [14C](4)      8.827e-16
    H[14C]O3-       7.130e-16   6.523e-16   -15.147   -15.186    -0.039     (0)  
    [14C]O2         1.484e-16   1.486e-16   -15.829   -15.828     0.001     (0)  
    CaH[14C]O3+     1.506e-17   1.381e-17   -16.822   -16.860    -0.037     (0)  
-   H[14C]O2[18O]-   1.423e-18   1.302e-18   -17.847   -17.886    -0.039     (0)  
-   H[14C]O[18O]O-   1.423e-18   1.302e-18   -17.847   -17.886    -0.039     (0)  
    H[14C][18O]O2-   1.423e-18   1.302e-18   -17.847   -17.886    -0.039     (0)  
+   H[14C]O[18O]O-   1.423e-18   1.302e-18   -17.847   -17.886    -0.039     (0)  
+   H[14C]O2[18O]-   1.423e-18   1.302e-18   -17.847   -17.886    -0.039     (0)  
    Ca[14C]O3       8.254e-19   8.268e-19   -18.083   -18.083     0.001     (0)  
    [14C]O[18O]     6.170e-19   6.180e-19   -18.210   -18.209     0.001     (0)  
    [14C]O3-2       4.234e-19   2.966e-19   -18.373   -18.528    -0.155     (0)  
    CaH[14C]O2[18O]+   3.004e-20   2.756e-20   -19.522   -19.560    -0.037     (0)  
-   CaH[14C]O[18O]O+   3.004e-20   2.756e-20   -19.522   -19.560    -0.037     (0)  
    CaH[14C][18O]O2+   3.004e-20   2.756e-20   -19.522   -19.560    -0.037     (0)  
+   CaH[14C]O[18O]O+   3.004e-20   2.756e-20   -19.522   -19.560    -0.037     (0)  
    Ca[14C]O2[18O]   4.941e-21   4.949e-21   -20.306   -20.305     0.001     (0)  
    H[14C]O[18O]2-   2.838e-21   2.597e-21   -20.547   -20.586    -0.039     (0)  
    H[14C][18O]2O-   2.838e-21   2.597e-21   -20.547   -20.586    -0.039     (0)  
@@ -40261,29 +40251,29 @@ O(0)          2.773e-13
 [18O](-2)     1.109e-01
    H2[18O]         1.108e-01   1.991e-03    -0.955    -2.701    -1.746     (0)  
    HCO2[18O]-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    HC[18O]O2-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
+   HCO[18O]O-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-[18O](0)      5.521e-16
-   O[18O]          5.510e-16   5.519e-16   -15.259   -15.258     0.001     (0)  
-   [18O]2          5.497e-19   5.506e-19   -18.260   -18.259     0.001     (0)  
+   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+[18O](0)      9.867e-17
+   O[18O]          9.847e-17   9.863e-17   -16.007   -16.006     0.001     (0)  
+   [18O]2          9.824e-20   9.840e-20   -19.008   -19.007     0.001     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
   [13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
-  [13C]H4(g)     -124.15   -127.01   -2.86  [13C]H4
+  [13C]H4(g)     -122.66   -125.52   -2.86  [13C]H4
   [13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
   [13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
   [14C][18O]2(g)  -19.72    -21.23   -1.50  [14C][18O]2
-  [14C]H4(g)     -135.02   -137.88   -2.86  [14C]H4
+  [14C]H4(g)     -133.53   -136.39   -2.86  [14C]H4
   [14C]O2(g)      -14.36    -15.83   -1.47  [14C]O2
   [14C]O[18O](g)  -16.74    -18.53   -1.79  [14C]O[18O]
-  [18O]2(g)       -15.97    -18.26   -2.29  [18O]2
+  [18O]2(g)       -16.72    -19.01   -2.29  [18O]2
   C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
   Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
   Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
@@ -40297,14 +40287,14 @@ O(0)          2.773e-13
   CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
   CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
   Calcite          -0.01     -8.49   -8.48  CaCO3
-  CH4(g)         -122.19   -125.05   -2.86  CH4
+  CH4(g)         -120.70   -123.56   -2.86  CH4
   CO2(g)           -1.53     -3.00   -1.47  CO2
   CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-  H2(g)           -36.61    -39.76   -3.15  H2
+  H2(g)           -36.24    -39.39   -3.15  H2
   H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
   H2O(g)           -1.51     -0.00    1.51  H2O
-  O2(g)            -9.97    -12.86   -2.89  O2
-  O[18O](g)       -12.67    -15.56   -2.89  O[18O]
+  O2(g)           -10.71    -13.61   -2.89  O2
+  O[18O](g)       -13.41    -16.31   -2.89  O[18O]
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -40368,23 +40358,23 @@ Calcite                                     2.16e-02
 
      R(18O)              	 1.99519e-03	        -4.9896  permil    
      R(13C)              	 1.11351e-02	        -4.0364  permil    
-     R(14C)              	 1.48393e-13	          12.62  pmc       
+     R(14C)              	 1.48394e-13	          12.62  pmc       
      R(18O) H2O(l)       	 1.99519e-03	        -4.9911  permil    
      R(18O) OH-          	 1.92123e-03	        -41.878  permil    
      R(18O) H3O+         	 2.04133e-03	         18.017  permil    
      R(18O) O2(aq)       	 1.99519e-03	        -4.9911  permil    
      R(13C) CO2(aq)      	 1.10554e-02	        -11.164  permil    
-     R(14C) CO2(aq)      	 1.46275e-13	          12.44  pmc       
+     R(14C) CO2(aq)      	 1.46276e-13	          12.44  pmc       
      R(18O) CO2(aq)      	 2.07916e-03	         36.883  permil    
      R(18O) HCO3-        	 1.99519e-03	        -4.9911  permil    
      R(13C) HCO3-        	 1.11516e-02	        -2.5613  permil    
-     R(14C) HCO3-        	 1.48831e-13	         12.657  pmc       
+     R(14C) HCO3-        	 1.48832e-13	         12.657  pmc       
      R(18O) CO3-2        	 1.99519e-03	        -4.9911  permil    
      R(13C) CO3-2        	 1.11356e-02	        -3.9927  permil    
-     R(14C) CO3-2        	 1.48404e-13	         12.621  pmc       
+     R(14C) CO3-2        	 1.48405e-13	         12.621  pmc       
      R(18O) Calcite      	 2.05263e-03	         23.655  permil    
      R(13C) Calcite      	 1.11737e-02	       -0.58571  permil    
-     R(14C) Calcite      	 1.49421e-13	         12.707  pmc       
+     R(14C) Calcite      	 1.49422e-13	         12.707  pmc       
 
 --------------------------------Isotope Alphas---------------------------------
 
@@ -40394,12 +40384,12 @@ Calcite                                     2.16e-02
 
 Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
 Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
-Alpha 18O O2(aq)/H2O(l)                           1   -2.2732e-09             0
+Alpha 18O O2(aq)/H2O(l)                           1   -2.2902e-09             0
 Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1    1.3323e-12             0
+Alpha 18O HCO3-/H2O(l)                            1   -7.6605e-12             0
 Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
 Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1   -1.6359e-09             0
+Alpha 18O CO3-2/H2O(l)                            1   -1.7165e-09             0
 Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
 Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
 Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
@@ -40419,14 +40409,14 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.989      Charge balance
-                                       pe  =  11.320      Adjusted to redox equilibrium
+                                       pe  =  11.091      Adjusted to redox equilibrium
                         Activity of water  =   0.998
                  Ionic strength (mol/kgw)  =   7.138e-03
                        Mass of water (kg)  =   9.971e-01
                  Total alkalinity (eq/kg)  =   4.902e-03
                        Total CO2 (mol/kg)  =   5.840e-03
                          Temperature (°C)  =  25.00
-                  Electrical balance (eq)  =   1.823e-13
+                  Electrical balance (eq)  =   3.126e-13
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
                                Iterations  =   2
                                   Total H  = 1.110126e+02
@@ -40441,13 +40431,13 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
    OH-             1.063e-07   9.713e-08    -6.973    -7.013    -0.039     (0)  
    H2O             5.556e+01   9.980e-01     1.745    -0.001     0.000     18.07
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -125.075  -125.074     0.001     (0)  
+   CH4             0.000e+00   0.000e+00  -123.244  -123.243     0.001     (0)  
 C(4)          5.840e-03
    HCO3-           4.704e-03   4.303e-03    -2.328    -2.366    -0.039     (0)  
    CO2             9.958e-04   9.975e-04    -3.002    -3.001     0.001     (0)  
    CaHCO3+         9.932e-05   9.111e-05    -4.003    -4.040    -0.037     (0)  
-   HCO2[18O]-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    HCO[18O]O-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
+   HCO2[18O]-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    HC[18O]O2-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    CaCO3           5.461e-06   5.470e-06    -5.263    -5.262     0.001     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
@@ -40456,9 +40446,9 @@ C(4)          5.840e-03
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
+   HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HCO[18O]2-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HC[18O]2O-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
-   HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    CO2[18O]-2      1.677e-08   1.175e-08    -7.776    -7.930    -0.155     (0)  
 Ca            2.451e-03
    Ca+2            2.345e-03   1.659e-03    -2.630    -2.780    -0.150     (0)  
@@ -40466,23 +40456,23 @@ Ca            2.451e-03
    CaCO3           5.461e-06   5.470e-06    -5.263    -5.262     0.001     (0)  
    CaH[13C]O3+     1.108e-06   1.016e-06    -5.956    -5.993    -0.037     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    Ca[13C]O3       6.081e-08   6.091e-08    -7.216    -7.215     0.001     (0)  
    CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-H(0)          3.420e-40
-   H2              1.710e-40   1.713e-40   -39.767   -39.766     0.001     (0)  
-O(0)          2.836e-13
-   O2              1.412e-13   1.415e-13   -12.850   -12.849     0.001     (0)  
-   O[18O]          5.636e-16   5.646e-16   -15.249   -15.248     0.001     (0)  
+H(0)          9.814e-40
+   H2              4.907e-40   4.915e-40   -39.309   -39.308     0.001     (0)  
+O(0)          3.445e-14
+   O2              1.716e-14   1.719e-14   -13.766   -13.765     0.001     (0)  
+   O[18O]          6.846e-17   6.858e-17   -16.165   -16.164     0.001     (0)  
 [13C](-4)     0.000e+00
-   [13C]H4         0.000e+00   0.000e+00  -127.031  -127.030     0.001     (0)  
+   [13C]H4         0.000e+00   0.000e+00  -125.200  -125.199     0.001     (0)  
 [13C](4)      6.503e-05
    H[13C]O3-       5.245e-05   4.799e-05    -4.280    -4.319    -0.039     (0)  
    [13C]O2         1.101e-05   1.103e-05    -4.958    -4.958     0.001     (0)  
    CaH[13C]O3+     1.108e-06   1.016e-06    -5.956    -5.993    -0.037     (0)  
-   H[13C]O2[18O]-   1.047e-07   9.574e-08    -6.980    -7.019    -0.039     (0)  
    H[13C]O[18O]O-   1.047e-07   9.574e-08    -6.980    -7.019    -0.039     (0)  
+   H[13C]O2[18O]-   1.047e-07   9.574e-08    -6.980    -7.019    -0.039     (0)  
    H[13C][18O]O2-   1.047e-07   9.574e-08    -6.980    -7.019    -0.039     (0)  
    Ca[13C]O3       6.081e-08   6.091e-08    -7.216    -7.215     0.001     (0)  
    [13C]O[18O]     4.578e-08   4.585e-08    -7.339    -7.339     0.001     (0)  
@@ -40491,56 +40481,56 @@ O(0)          2.836e-13
    CaH[13C]O[18O]O+   2.210e-09   2.027e-09    -8.656    -8.693    -0.037     (0)  
    CaH[13C][18O]O2+   2.210e-09   2.027e-09    -8.656    -8.693    -0.037     (0)  
    Ca[13C]O2[18O]   3.640e-10   3.646e-10    -9.439    -9.438     0.001     (0)  
-   H[13C]O[18O]2-   2.088e-10   1.910e-10    -9.680    -9.719    -0.039     (0)  
-   H[13C][18O]2O-   2.088e-10   1.910e-10    -9.680    -9.719    -0.039     (0)  
    H[13C][18O]O[18O]-   2.088e-10   1.910e-10    -9.680    -9.719    -0.039     (0)  
+   H[13C][18O]2O-   2.088e-10   1.910e-10    -9.680    -9.719    -0.039     (0)  
+   H[13C]O[18O]2-   2.088e-10   1.910e-10    -9.680    -9.719    -0.039     (0)  
    [13C]O2[18O]-2   1.867e-10   1.308e-10    -9.729    -9.883    -0.155     (0)  
 [14C](-4)     0.000e+00
-   [14C]H4         0.000e+00   0.000e+00  -137.910  -137.909     0.001     (0)  
+   [14C]H4         0.000e+00   0.000e+00  -136.078  -136.078     0.001     (0)  
 [14C](4)      8.666e-16
    H[14C]O3-       7.000e-16   6.404e-16   -15.155   -15.194    -0.039     (0)  
    [14C]O2         1.457e-16   1.459e-16   -15.837   -15.836     0.001     (0)  
    CaH[14C]O3+     1.478e-17   1.356e-17   -16.830   -16.868    -0.037     (0)  
-   H[14C]O2[18O]-   1.397e-18   1.278e-18   -17.855   -17.894    -0.039     (0)  
-   H[14C]O[18O]O-   1.397e-18   1.278e-18   -17.855   -17.894    -0.039     (0)  
    H[14C][18O]O2-   1.397e-18   1.278e-18   -17.855   -17.894    -0.039     (0)  
+   H[14C]O[18O]O-   1.397e-18   1.278e-18   -17.855   -17.894    -0.039     (0)  
+   H[14C]O2[18O]-   1.397e-18   1.278e-18   -17.855   -17.894    -0.039     (0)  
    Ca[14C]O3       8.104e-19   8.117e-19   -18.091   -18.091     0.001     (0)  
    [14C]O[18O]     6.057e-19   6.067e-19   -18.218   -18.217     0.001     (0)  
    [14C]O3-2       4.157e-19   2.912e-19   -18.381   -18.536    -0.155     (0)  
    CaH[14C]O2[18O]+   2.949e-20   2.706e-20   -19.530   -19.568    -0.037     (0)  
-   CaH[14C]O[18O]O+   2.949e-20   2.706e-20   -19.530   -19.568    -0.037     (0)  
    CaH[14C][18O]O2+   2.949e-20   2.706e-20   -19.530   -19.568    -0.037     (0)  
+   CaH[14C]O[18O]O+   2.949e-20   2.706e-20   -19.530   -19.568    -0.037     (0)  
    Ca[14C]O2[18O]   4.851e-21   4.859e-21   -20.314   -20.313     0.001     (0)  
-   H[14C]O[18O]2-   2.787e-21   2.549e-21   -20.555   -20.594    -0.039     (0)  
    H[14C][18O]2O-   2.787e-21   2.549e-21   -20.555   -20.594    -0.039     (0)  
    H[14C][18O]O[18O]-   2.787e-21   2.549e-21   -20.555   -20.594    -0.039     (0)  
+   H[14C]O[18O]2-   2.787e-21   2.549e-21   -20.555   -20.594    -0.039     (0)  
    [14C]O2[18O]-2   2.488e-21   1.743e-21   -20.604   -20.759    -0.155     (0)  
 [18O](-2)     1.109e-01
    H2[18O]         1.108e-01   1.991e-03    -0.955    -2.701    -1.746     (0)  
    HCO2[18O]-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    HC[18O]O2-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
+   HCO[18O]O-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-[18O](0)      5.648e-16
-   O[18O]          5.636e-16   5.646e-16   -15.249   -15.248     0.001     (0)  
-   [18O]2          5.623e-19   5.632e-19   -18.250   -18.249     0.001     (0)  
+[18O](0)      6.860e-17
+   O[18O]          6.846e-17   6.858e-17   -16.165   -16.164     0.001     (0)  
+   [18O]2          6.830e-20   6.841e-20   -19.166   -19.165     0.001     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
   [13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
-  [13C]H4(g)     -124.17   -127.03   -2.86  [13C]H4
+  [13C]H4(g)     -122.34   -125.20   -2.86  [13C]H4
   [13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
   [13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
   [14C][18O]2(g)  -19.73    -21.24   -1.50  [14C][18O]2
-  [14C]H4(g)     -135.05   -137.91   -2.86  [14C]H4
+  [14C]H4(g)     -133.22   -136.08   -2.86  [14C]H4
   [14C]O2(g)      -14.37    -15.84   -1.47  [14C]O2
   [14C]O[18O](g)  -16.75    -18.54   -1.79  [14C]O[18O]
-  [18O]2(g)       -15.96    -18.25   -2.29  [18O]2
+  [18O]2(g)       -16.87    -19.16   -2.29  [18O]2
   C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
   Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
   Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
@@ -40554,14 +40544,14 @@ O(0)          2.836e-13
   CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
   CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
   Calcite          -0.01     -8.49   -8.48  CaCO3
-  CH4(g)         -122.21   -125.07   -2.86  CH4
+  CH4(g)         -120.38   -123.24   -2.86  CH4
   CO2(g)           -1.53     -3.00   -1.47  CO2
   CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-  H2(g)           -36.62    -39.77   -3.15  H2
+  H2(g)           -36.16    -39.31   -3.15  H2
   H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
   H2O(g)           -1.51     -0.00    1.51  H2O
-  O2(g)            -9.96    -12.85   -2.89  O2
-  O[18O](g)       -12.66    -15.55   -2.89  O[18O]
+  O2(g)           -10.87    -13.76   -2.89  O2
+  O[18O](g)       -13.57    -16.46   -2.89  O[18O]
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -40625,23 +40615,23 @@ Calcite                                     2.21e-02
 
      R(18O)              	 1.99520e-03	        -4.9894  permil    
      R(13C)              	 1.11356e-02	        -3.9889  permil    
-     R(14C)              	 1.45734e-13	         12.394  pmc       
+     R(14C)              	 1.45735e-13	         12.394  pmc       
      R(18O) H2O(l)       	 1.99519e-03	        -4.9909  permil    
      R(18O) OH-          	 1.92123e-03	        -41.878  permil    
      R(18O) H3O+         	 2.04133e-03	         18.017  permil    
      R(18O) O2(aq)       	 1.99519e-03	        -4.9909  permil    
      R(13C) CO2(aq)      	 1.10559e-02	        -11.117  permil    
-     R(14C) CO2(aq)      	 1.43654e-13	         12.217  pmc       
+     R(14C) CO2(aq)      	 1.43655e-13	         12.217  pmc       
      R(18O) CO2(aq)      	 2.07916e-03	         36.883  permil    
      R(18O) HCO3-        	 1.99519e-03	        -4.9909  permil    
      R(13C) HCO3-        	 1.11521e-02	        -2.5138  permil    
-     R(14C) HCO3-        	 1.46164e-13	          12.43  pmc       
+     R(14C) HCO3-        	 1.46165e-13	          12.43  pmc       
      R(18O) CO3-2        	 1.99519e-03	        -4.9909  permil    
      R(13C) CO3-2        	 1.11361e-02	        -3.9453  permil    
-     R(14C) CO3-2        	 1.45745e-13	         12.394  pmc       
+     R(14C) CO3-2        	 1.45746e-13	         12.395  pmc       
      R(18O) Calcite      	 2.05263e-03	         23.655  permil    
      R(13C) Calcite      	 1.11742e-02	       -0.53813  permil    
-     R(14C) Calcite      	 1.46744e-13	         12.479  pmc       
+     R(14C) Calcite      	 1.46745e-13	         12.479  pmc       
 
 --------------------------------Isotope Alphas---------------------------------
 
@@ -40651,12 +40641,12 @@ Calcite                                     2.21e-02
 
 Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
 Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
-Alpha 18O O2(aq)/H2O(l)                           1   -2.2405e-09             0
+Alpha 18O O2(aq)/H2O(l)                           1   -2.2589e-09             0
 Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1    1.3323e-12             0
+Alpha 18O HCO3-/H2O(l)                            1   -4.5519e-12             0
 Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
 Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1   -1.7378e-09             0
+Alpha 18O CO3-2/H2O(l)                            1   -1.6137e-09             0
 Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
 Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
 Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
@@ -40676,14 +40666,14 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.989      Charge balance
-                                       pe  =  11.320      Adjusted to redox equilibrium
+                                       pe  =  11.142      Adjusted to redox equilibrium
                         Activity of water  =   0.998
                  Ionic strength (mol/kgw)  =   7.138e-03
                        Mass of water (kg)  =   9.971e-01
                  Total alkalinity (eq/kg)  =   4.902e-03
                        Total CO2 (mol/kg)  =   5.840e-03
                          Temperature (°C)  =  25.00
-                  Electrical balance (eq)  =   1.822e-13
+                  Electrical balance (eq)  =   3.126e-13
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
                                Iterations  =   2
                                   Total H  = 1.110126e+02
@@ -40698,24 +40688,24 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
    OH-             1.063e-07   9.713e-08    -6.973    -7.013    -0.039     (0)  
    H2O             5.556e+01   9.980e-01     1.745    -0.001     0.000     18.07
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -125.071  -125.071     0.001     (0)  
+   CH4             0.000e+00   0.000e+00  -123.651  -123.651     0.001     (0)  
 C(4)          5.840e-03
    HCO3-           4.704e-03   4.303e-03    -2.328    -2.366    -0.039     (0)  
    CO2             9.958e-04   9.975e-04    -3.002    -3.001     0.001     (0)  
    CaHCO3+         9.932e-05   9.111e-05    -4.003    -4.040    -0.037     (0)  
    HCO2[18O]-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    HC[18O]O2-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
+   HCO[18O]O-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    CaCO3           5.461e-06   5.470e-06    -5.263    -5.262     0.001     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CO3-2           2.801e-06   1.962e-06    -5.553    -5.707    -0.155     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
+   HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HCO[18O]2-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HC[18O]2O-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
-   HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    CO2[18O]-2      1.677e-08   1.175e-08    -7.776    -7.930    -0.155     (0)  
 Ca            2.451e-03
    Ca+2            2.345e-03   1.659e-03    -2.630    -2.780    -0.150     (0)  
@@ -40723,81 +40713,81 @@ Ca            2.451e-03
    CaCO3           5.461e-06   5.470e-06    -5.263    -5.262     0.001     (0)  
    CaH[13C]O3+     1.108e-06   1.016e-06    -5.956    -5.993    -0.037     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    Ca[13C]O3       6.081e-08   6.091e-08    -7.216    -7.215     0.001     (0)  
    CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-H(0)          3.427e-40
-   H2              1.713e-40   1.716e-40   -39.766   -39.765     0.001     (0)  
-O(0)          2.826e-13
-   O2              1.407e-13   1.410e-13   -12.852   -12.851     0.001     (0)  
-   O[18O]          5.615e-16   5.624e-16   -15.251   -15.250     0.001     (0)  
+H(0)          7.761e-40
+   H2              3.880e-40   3.887e-40   -39.411   -39.410     0.001     (0)  
+O(0)          5.509e-14
+   O2              2.744e-14   2.748e-14   -13.562   -13.561     0.001     (0)  
+   O[18O]          1.095e-16   1.097e-16   -15.961   -15.960     0.001     (0)  
 [13C](-4)     0.000e+00
-   [13C]H4         0.000e+00   0.000e+00  -127.028  -127.027     0.001     (0)  
+   [13C]H4         0.000e+00   0.000e+00  -125.608  -125.607     0.001     (0)  
 [13C](4)      6.503e-05
    H[13C]O3-       5.245e-05   4.799e-05    -4.280    -4.319    -0.039     (0)  
    [13C]O2         1.101e-05   1.103e-05    -4.958    -4.958     0.001     (0)  
    CaH[13C]O3+     1.108e-06   1.016e-06    -5.956    -5.993    -0.037     (0)  
    H[13C]O2[18O]-   1.047e-07   9.575e-08    -6.980    -7.019    -0.039     (0)  
-   H[13C]O[18O]O-   1.047e-07   9.575e-08    -6.980    -7.019    -0.039     (0)  
    H[13C][18O]O2-   1.047e-07   9.575e-08    -6.980    -7.019    -0.039     (0)  
+   H[13C]O[18O]O-   1.047e-07   9.575e-08    -6.980    -7.019    -0.039     (0)  
    Ca[13C]O3       6.081e-08   6.091e-08    -7.216    -7.215     0.001     (0)  
    [13C]O[18O]     4.578e-08   4.586e-08    -7.339    -7.339     0.001     (0)  
    [13C]O3-2       3.119e-08   2.185e-08    -7.506    -7.660    -0.155     (0)  
-   CaH[13C]O2[18O]+   2.210e-09   2.027e-09    -8.656    -8.693    -0.037     (0)  
    CaH[13C]O[18O]O+   2.210e-09   2.027e-09    -8.656    -8.693    -0.037     (0)  
    CaH[13C][18O]O2+   2.210e-09   2.027e-09    -8.656    -8.693    -0.037     (0)  
+   CaH[13C]O2[18O]+   2.210e-09   2.027e-09    -8.656    -8.693    -0.037     (0)  
    Ca[13C]O2[18O]   3.640e-10   3.646e-10    -9.439    -9.438     0.001     (0)  
-   H[13C]O[18O]2-   2.088e-10   1.910e-10    -9.680    -9.719    -0.039     (0)  
-   H[13C][18O]2O-   2.088e-10   1.910e-10    -9.680    -9.719    -0.039     (0)  
    H[13C][18O]O[18O]-   2.088e-10   1.910e-10    -9.680    -9.719    -0.039     (0)  
+   H[13C][18O]2O-   2.088e-10   1.910e-10    -9.680    -9.719    -0.039     (0)  
+   H[13C]O[18O]2-   2.088e-10   1.910e-10    -9.680    -9.719    -0.039     (0)  
    [13C]O2[18O]-2   1.867e-10   1.308e-10    -9.729    -9.883    -0.155     (0)  
 [14C](-4)     0.000e+00
-   [14C]H4         0.000e+00   0.000e+00  -137.914  -137.913     0.001     (0)  
+   [14C]H4         0.000e+00   0.000e+00  -136.494  -136.493     0.001     (0)  
 [14C](4)      8.511e-16
    H[14C]O3-       6.875e-16   6.290e-16   -15.163   -15.201    -0.039     (0)  
    [14C]O2         1.431e-16   1.433e-16   -15.845   -15.844     0.001     (0)  
    CaH[14C]O3+     1.452e-17   1.332e-17   -16.838   -16.876    -0.037     (0)  
-   H[14C]O2[18O]-   1.372e-18   1.255e-18   -17.863   -17.901    -0.039     (0)  
-   H[14C]O[18O]O-   1.372e-18   1.255e-18   -17.863   -17.901    -0.039     (0)  
    H[14C][18O]O2-   1.372e-18   1.255e-18   -17.863   -17.901    -0.039     (0)  
+   H[14C]O[18O]O-   1.372e-18   1.255e-18   -17.863   -17.901    -0.039     (0)  
+   H[14C]O2[18O]-   1.372e-18   1.255e-18   -17.863   -17.901    -0.039     (0)  
    Ca[14C]O3       7.959e-19   7.972e-19   -18.099   -18.098     0.001     (0)  
    [14C]O[18O]     5.949e-19   5.958e-19   -18.226   -18.225     0.001     (0)  
    [14C]O3-2       4.083e-19   2.860e-19   -18.389   -18.544    -0.155     (0)  
    CaH[14C]O2[18O]+   2.897e-20   2.657e-20   -19.538   -19.576    -0.037     (0)  
-   CaH[14C]O[18O]O+   2.897e-20   2.657e-20   -19.538   -19.576    -0.037     (0)  
    CaH[14C][18O]O2+   2.897e-20   2.657e-20   -19.538   -19.576    -0.037     (0)  
+   CaH[14C]O[18O]O+   2.897e-20   2.657e-20   -19.538   -19.576    -0.037     (0)  
    Ca[14C]O2[18O]   4.764e-21   4.772e-21   -20.322   -20.321     0.001     (0)  
+   H[14C][18O]O[18O]-   2.737e-21   2.504e-21   -20.563   -20.601    -0.039     (0)  
    H[14C]O[18O]2-   2.737e-21   2.504e-21   -20.563   -20.601    -0.039     (0)  
    H[14C][18O]2O-   2.737e-21   2.504e-21   -20.563   -20.601    -0.039     (0)  
-   H[14C][18O]O[18O]-   2.737e-21   2.504e-21   -20.563   -20.601    -0.039     (0)  
    [14C]O2[18O]-2   2.444e-21   1.712e-21   -20.612   -20.767    -0.155     (0)  
 [18O](-2)     1.109e-01
    H2[18O]         1.108e-01   1.991e-03    -0.955    -2.701    -1.746     (0)  
    HCO2[18O]-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    HC[18O]O2-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
+   HCO[18O]O-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-[18O](0)      5.626e-16
-   O[18O]          5.615e-16   5.624e-16   -15.251   -15.250     0.001     (0)  
-   [18O]2          5.602e-19   5.611e-19   -18.252   -18.251     0.001     (0)  
+   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+[18O](0)      1.097e-16
+   O[18O]          1.095e-16   1.097e-16   -15.961   -15.960     0.001     (0)  
+   [18O]2          1.092e-19   1.094e-19   -18.962   -18.961     0.001     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
   [13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
-  [13C]H4(g)     -124.17   -127.03   -2.86  [13C]H4
+  [13C]H4(g)     -122.75   -125.61   -2.86  [13C]H4
   [13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
   [13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
   [14C][18O]2(g)  -19.74    -21.24   -1.50  [14C][18O]2
-  [14C]H4(g)     -135.05   -137.91   -2.86  [14C]H4
+  [14C]H4(g)     -133.63   -136.49   -2.86  [14C]H4
   [14C]O2(g)      -14.38    -15.84   -1.47  [14C]O2
   [14C]O[18O](g)  -16.76    -18.54   -1.79  [14C]O[18O]
-  [18O]2(g)       -15.96    -18.25   -2.29  [18O]2
+  [18O]2(g)       -16.67    -18.96   -2.29  [18O]2
   C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
   Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
   Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
@@ -40811,14 +40801,14 @@ O(0)          2.826e-13
   CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
   CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
   Calcite          -0.01     -8.49   -8.48  CaCO3
-  CH4(g)         -122.21   -125.07   -2.86  CH4
+  CH4(g)         -120.79   -123.65   -2.86  CH4
   CO2(g)           -1.53     -3.00   -1.47  CO2
   CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-  H2(g)           -36.62    -39.77   -3.15  H2
+  H2(g)           -36.26    -39.41   -3.15  H2
   H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
   H2O(g)           -1.51     -0.00    1.51  H2O
-  O2(g)            -9.96    -12.85   -2.89  O2
-  O[18O](g)       -12.66    -15.55   -2.89  O[18O]
+  O2(g)           -10.67    -13.56   -2.89  O2
+  O[18O](g)       -13.37    -16.26   -2.89  O[18O]
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -40882,23 +40872,23 @@ Calcite                                     2.26e-02
 
      R(18O)              	 1.99520e-03	        -4.9893  permil    
      R(13C)              	 1.11361e-02	        -3.9432  permil    
-     R(14C)              	 1.43168e-13	         12.175  pmc       
+     R(14C)              	 1.43169e-13	         12.175  pmc       
      R(18O) H2O(l)       	 1.99519e-03	        -4.9908  permil    
      R(18O) OH-          	 1.92123e-03	        -41.878  permil    
      R(18O) H3O+         	 2.04133e-03	         18.017  permil    
      R(18O) O2(aq)       	 1.99519e-03	        -4.9908  permil    
      R(13C) CO2(aq)      	 1.10564e-02	        -11.072  permil    
-     R(14C) CO2(aq)      	 1.41125e-13	         12.002  pmc       
+     R(14C) CO2(aq)      	 1.41126e-13	         12.002  pmc       
      R(18O) CO2(aq)      	 2.07916e-03	         36.883  permil    
      R(18O) HCO3-        	 1.99519e-03	        -4.9908  permil    
      R(13C) HCO3-        	 1.11526e-02	         -2.468  permil    
-     R(14C) HCO3-        	 1.43591e-13	         12.211  pmc       
+     R(14C) HCO3-        	 1.43592e-13	         12.211  pmc       
      R(18O) CO3-2        	 1.99519e-03	        -4.9908  permil    
      R(13C) CO3-2        	 1.11366e-02	        -3.8995  permil    
-     R(14C) CO3-2        	 1.43179e-13	         12.176  pmc       
+     R(14C) CO3-2        	 1.43180e-13	         12.176  pmc       
      R(18O) Calcite      	 2.05263e-03	         23.656  permil    
      R(13C) Calcite      	 1.11747e-02	       -0.49222  permil    
-     R(14C) Calcite      	 1.44161e-13	          12.26  pmc       
+     R(14C) Calcite      	 1.44162e-13	          12.26  pmc       
 
 --------------------------------Isotope Alphas---------------------------------
 
@@ -40908,12 +40898,12 @@ Calcite                                     2.26e-02
 
 Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
 Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
-Alpha 18O O2(aq)/H2O(l)                           1   -2.2536e-09             0
+Alpha 18O O2(aq)/H2O(l)                           1   -2.2712e-09             0
 Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1    8.8818e-13             0
+Alpha 18O HCO3-/H2O(l)                            1   -1.1102e-12             0
 Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
 Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1   -1.7017e-09             0
+Alpha 18O CO3-2/H2O(l)                            1   -1.5783e-09             0
 Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
 Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
 Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
@@ -40933,14 +40923,14 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.989      Charge balance
-                                       pe  =  11.329      Adjusted to redox equilibrium
+                                       pe  =  11.171      Adjusted to redox equilibrium
                         Activity of water  =   0.998
                  Ionic strength (mol/kgw)  =   7.138e-03
                        Mass of water (kg)  =   9.971e-01
                  Total alkalinity (eq/kg)  =   4.902e-03
                        Total CO2 (mol/kg)  =   5.840e-03
                          Temperature (°C)  =  25.00
-                  Electrical balance (eq)  =   1.822e-13
+                  Electrical balance (eq)  =   3.126e-13
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
                                Iterations  =   2
                                   Total H  = 1.110126e+02
@@ -40955,14 +40945,14 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
    OH-             1.063e-07   9.713e-08    -6.973    -7.013    -0.039     (0)  
    H2O             5.556e+01   9.980e-01     1.745    -0.001     0.000     18.07
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -125.141  -125.141     0.001     (0)  
+   CH4             0.000e+00   0.000e+00  -123.877  -123.876     0.001     (0)  
 C(4)          5.840e-03
    HCO3-           4.704e-03   4.303e-03    -2.328    -2.366    -0.039     (0)  
    CO2             9.958e-04   9.975e-04    -3.002    -3.001     0.001     (0)  
    CaHCO3+         9.932e-05   9.111e-05    -4.003    -4.040    -0.037     (0)  
-   HCO2[18O]-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    HC[18O]O2-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
+   HCO[18O]O-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
+   HCO2[18O]-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    CaCO3           5.461e-06   5.470e-06    -5.263    -5.262     0.001     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CO3-2           2.801e-06   1.962e-06    -5.553    -5.707    -0.155     (0)  
@@ -40970,9 +40960,9 @@ C(4)          5.840e-03
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
+   HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HCO[18O]2-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HC[18O]2O-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
-   HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    CO2[18O]-2      1.677e-08   1.175e-08    -7.776    -7.930    -0.155     (0)  
 Ca            2.451e-03
    Ca+2            2.345e-03   1.659e-03    -2.630    -2.780    -0.150     (0)  
@@ -40980,50 +40970,50 @@ Ca            2.451e-03
    CaCO3           5.461e-06   5.470e-06    -5.263    -5.262     0.001     (0)  
    CaH[13C]O3+     1.108e-06   1.016e-06    -5.956    -5.993    -0.037     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    Ca[13C]O3       6.081e-08   6.091e-08    -7.216    -7.215     0.001     (0)  
    CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-H(0)          3.292e-40
-   H2              1.646e-40   1.649e-40   -39.784   -39.783     0.001     (0)  
-O(0)          3.062e-13
-   O2              1.525e-13   1.527e-13   -12.817   -12.816     0.001     (0)  
-   O[18O]          6.085e-16   6.095e-16   -15.216   -15.215     0.001     (0)  
+H(0)          6.815e-40
+   H2              3.407e-40   3.413e-40   -39.468   -39.467     0.001     (0)  
+O(0)          7.145e-14
+   O2              3.558e-14   3.564e-14   -13.449   -13.448     0.001     (0)  
+   O[18O]          1.420e-16   1.422e-16   -15.848   -15.847     0.001     (0)  
 [13C](-4)     0.000e+00
-   [13C]H4         0.000e+00   0.000e+00  -127.098  -127.097     0.001     (0)  
+   [13C]H4         0.000e+00   0.000e+00  -125.834  -125.833     0.001     (0)  
 [13C](4)      6.503e-05
    H[13C]O3-       5.246e-05   4.799e-05    -4.280    -4.319    -0.039     (0)  
    [13C]O2         1.101e-05   1.103e-05    -4.958    -4.957     0.001     (0)  
    CaH[13C]O3+     1.108e-06   1.016e-06    -5.956    -5.993    -0.037     (0)  
-   H[13C]O2[18O]-   1.047e-07   9.575e-08    -6.980    -7.019    -0.039     (0)  
-   H[13C]O[18O]O-   1.047e-07   9.575e-08    -6.980    -7.019    -0.039     (0)  
    H[13C][18O]O2-   1.047e-07   9.575e-08    -6.980    -7.019    -0.039     (0)  
+   H[13C]O[18O]O-   1.047e-07   9.575e-08    -6.980    -7.019    -0.039     (0)  
+   H[13C]O2[18O]-   1.047e-07   9.575e-08    -6.980    -7.019    -0.039     (0)  
    Ca[13C]O3       6.081e-08   6.091e-08    -7.216    -7.215     0.001     (0)  
    [13C]O[18O]     4.578e-08   4.586e-08    -7.339    -7.339     0.001     (0)  
    [13C]O3-2       3.120e-08   2.185e-08    -7.506    -7.660    -0.155     (0)  
+   CaH[13C][18O]O2+   2.210e-09   2.027e-09    -8.656    -8.693    -0.037     (0)  
    CaH[13C]O2[18O]+   2.210e-09   2.027e-09    -8.656    -8.693    -0.037     (0)  
    CaH[13C]O[18O]O+   2.210e-09   2.027e-09    -8.656    -8.693    -0.037     (0)  
-   CaH[13C][18O]O2+   2.210e-09   2.027e-09    -8.656    -8.693    -0.037     (0)  
    Ca[13C]O2[18O]   3.640e-10   3.646e-10    -9.439    -9.438     0.001     (0)  
-   H[13C]O[18O]2-   2.088e-10   1.910e-10    -9.680    -9.719    -0.039     (0)  
-   H[13C][18O]2O-   2.088e-10   1.910e-10    -9.680    -9.719    -0.039     (0)  
    H[13C][18O]O[18O]-   2.088e-10   1.910e-10    -9.680    -9.719    -0.039     (0)  
+   H[13C][18O]2O-   2.088e-10   1.910e-10    -9.680    -9.719    -0.039     (0)  
+   H[13C]O[18O]2-   2.088e-10   1.910e-10    -9.680    -9.719    -0.039     (0)  
    [13C]O2[18O]-2   1.867e-10   1.308e-10    -9.729    -9.883    -0.155     (0)  
 [14C](-4)     0.000e+00
-   [14C]H4         0.000e+00   0.000e+00  -137.992  -137.991     0.001     (0)  
+   [14C]H4         0.000e+00   0.000e+00  -136.728  -136.727     0.001     (0)  
 [14C](4)      8.361e-16
    H[14C]O3-       6.754e-16   6.179e-16   -15.170   -15.209    -0.039     (0)  
    [14C]O2         1.405e-16   1.408e-16   -15.852   -15.852     0.001     (0)  
    CaH[14C]O3+     1.426e-17   1.308e-17   -16.846   -16.883    -0.037     (0)  
-   H[14C]O2[18O]-   1.348e-18   1.233e-18   -17.870   -17.909    -0.039     (0)  
-   H[14C]O[18O]O-   1.348e-18   1.233e-18   -17.870   -17.909    -0.039     (0)  
    H[14C][18O]O2-   1.348e-18   1.233e-18   -17.870   -17.909    -0.039     (0)  
-   Ca[14C]O3       7.818e-19   7.831e-19   -18.107   -18.106     0.001     (0)  
-   [14C]O[18O]     5.844e-19   5.853e-19   -18.233   -18.233     0.001     (0)  
+   H[14C]O[18O]O-   1.348e-18   1.233e-18   -17.870   -17.909    -0.039     (0)  
+   H[14C]O2[18O]-   1.348e-18   1.233e-18   -17.870   -17.909    -0.039     (0)  
+   Ca[14C]O3       7.819e-19   7.831e-19   -18.107   -18.106     0.001     (0)  
+   [14C]O[18O]     5.844e-19   5.854e-19   -18.233   -18.233     0.001     (0)  
    [14C]O3-2       4.011e-19   2.810e-19   -18.397   -18.551    -0.155     (0)  
    CaH[14C]O2[18O]+   2.846e-20   2.610e-20   -19.546   -19.583    -0.037     (0)  
-   CaH[14C]O[18O]O+   2.846e-20   2.610e-20   -19.546   -19.583    -0.037     (0)  
    CaH[14C][18O]O2+   2.846e-20   2.610e-20   -19.546   -19.583    -0.037     (0)  
+   CaH[14C]O[18O]O+   2.846e-20   2.610e-20   -19.546   -19.583    -0.037     (0)  
    Ca[14C]O2[18O]   4.680e-21   4.688e-21   -20.330   -20.329     0.001     (0)  
    H[14C]O[18O]2-   2.689e-21   2.460e-21   -20.570   -20.609    -0.039     (0)  
    H[14C][18O]2O-   2.689e-21   2.460e-21   -20.570   -20.609    -0.039     (0)  
@@ -41032,29 +41022,29 @@ O(0)          3.062e-13
 [18O](-2)     1.109e-01
    H2[18O]         1.108e-01   1.991e-03    -0.955    -2.701    -1.746     (0)  
    HCO2[18O]-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    HC[18O]O2-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
+   HCO[18O]O-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-[18O](0)      6.097e-16
-   O[18O]          6.085e-16   6.095e-16   -15.216   -15.215     0.001     (0)  
-   [18O]2          6.070e-19   6.080e-19   -18.217   -18.216     0.001     (0)  
+[18O](0)      1.423e-16
+   O[18O]          1.420e-16   1.422e-16   -15.848   -15.847     0.001     (0)  
+   [18O]2          1.416e-19   1.419e-19   -18.849   -18.848     0.001     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
   [13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
-  [13C]H4(g)     -124.24   -127.10   -2.86  [13C]H4
+  [13C]H4(g)     -122.97   -125.83   -2.86  [13C]H4
   [13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
   [13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
   [14C][18O]2(g)  -19.75    -21.25   -1.50  [14C][18O]2
-  [14C]H4(g)     -135.13   -137.99   -2.86  [14C]H4
+  [14C]H4(g)     -133.87   -136.73   -2.86  [14C]H4
   [14C]O2(g)      -14.38    -15.85   -1.47  [14C]O2
   [14C]O[18O](g)  -16.76    -18.55   -1.79  [14C]O[18O]
-  [18O]2(g)       -15.93    -18.22   -2.29  [18O]2
+  [18O]2(g)       -16.56    -18.85   -2.29  [18O]2
   C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
   Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
   Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
@@ -41068,14 +41058,14 @@ O(0)          3.062e-13
   CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
   CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
   Calcite          -0.01     -8.49   -8.48  CaCO3
-  CH4(g)         -122.28   -125.14   -2.86  CH4
+  CH4(g)         -121.02   -123.88   -2.86  CH4
   CO2(g)           -1.53     -3.00   -1.47  CO2
   CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-  H2(g)           -36.63    -39.78   -3.15  H2
+  H2(g)           -36.32    -39.47   -3.15  H2
   H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
   H2O(g)           -1.51     -0.00    1.51  H2O
-  O2(g)            -9.92    -12.82   -2.89  O2
-  O[18O](g)       -12.62    -15.52   -2.89  O[18O]
+  O2(g)           -10.56    -13.45   -2.89  O2
+  O[18O](g)       -13.26    -16.15   -2.89  O[18O]
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -41139,23 +41129,23 @@ Calcite                                     2.31e-02
 
      R(18O)              	 1.99520e-03	        -4.9891  permil    
      R(13C)              	 1.11366e-02	         -3.899  permil    
-     R(14C)              	 1.40692e-13	         11.965  pmc       
+     R(14C)              	 1.40693e-13	         11.965  pmc       
      R(18O) H2O(l)       	 1.99519e-03	        -4.9907  permil    
      R(18O) OH-          	 1.92123e-03	        -41.878  permil    
      R(18O) H3O+         	 2.04133e-03	         18.017  permil    
      R(18O) O2(aq)       	 1.99519e-03	        -4.9907  permil    
      R(13C) CO2(aq)      	 1.10569e-02	        -11.028  permil    
-     R(14C) CO2(aq)      	 1.38684e-13	         11.794  pmc       
+     R(14C) CO2(aq)      	 1.38685e-13	         11.794  pmc       
      R(18O) CO2(aq)      	 2.07916e-03	         36.883  permil    
      R(18O) HCO3-        	 1.99519e-03	        -4.9907  permil    
      R(13C) HCO3-        	 1.11531e-02	        -2.4237  permil    
-     R(14C) HCO3-        	 1.41107e-13	             12  pmc       
+     R(14C) HCO3-        	 1.41108e-13	             12  pmc       
      R(18O) CO3-2        	 1.99519e-03	        -4.9907  permil    
      R(13C) CO3-2        	 1.11371e-02	        -3.8554  permil    
-     R(14C) CO3-2        	 1.40703e-13	         11.966  pmc       
+     R(14C) CO3-2        	 1.40704e-13	         11.966  pmc       
      R(18O) Calcite      	 2.05263e-03	         23.656  permil    
      R(13C) Calcite      	 1.11752e-02	       -0.44789  permil    
-     R(14C) Calcite      	 1.41667e-13	         12.048  pmc       
+     R(14C) Calcite      	 1.41668e-13	         12.048  pmc       
 
 --------------------------------Isotope Alphas---------------------------------
 
@@ -41165,12 +41155,12 @@ Calcite                                     2.31e-02
 
 Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
 Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
-Alpha 18O O2(aq)/H2O(l)                           1   -2.2797e-09             0
+Alpha 18O O2(aq)/H2O(l)                           1   -2.2645e-09             0
 Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1   -8.8818e-13             0
+Alpha 18O HCO3-/H2O(l)                            1   -2.4425e-12             0
 Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
 Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1   -1.7285e-09             0
+Alpha 18O CO3-2/H2O(l)                            1   -1.7417e-09             0
 Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
 Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
 Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
@@ -41190,14 +41180,14 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.989      Charge balance
-                                       pe  =  11.327      Adjusted to redox equilibrium
+                                       pe  =  11.165      Adjusted to redox equilibrium
                         Activity of water  =   0.998
                  Ionic strength (mol/kgw)  =   7.138e-03
                        Mass of water (kg)  =   9.971e-01
                  Total alkalinity (eq/kg)  =   4.902e-03
                        Total CO2 (mol/kg)  =   5.840e-03
                          Temperature (°C)  =  25.00
-                  Electrical balance (eq)  =   1.822e-13
+                  Electrical balance (eq)  =   3.126e-13
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
                                Iterations  =   2
                                   Total H  = 1.110126e+02
@@ -41212,24 +41202,24 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
    OH-             1.063e-07   9.713e-08    -6.973    -7.013    -0.039     (0)  
    H2O             5.556e+01   9.980e-01     1.745    -0.001     0.000     18.07
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -125.131  -125.130     0.001     (0)  
+   CH4             0.000e+00   0.000e+00  -123.831  -123.830     0.001     (0)  
 C(4)          5.840e-03
    HCO3-           4.704e-03   4.303e-03    -2.328    -2.366    -0.039     (0)  
    CO2             9.958e-04   9.974e-04    -3.002    -3.001     0.001     (0)  
    CaHCO3+         9.932e-05   9.111e-05    -4.003    -4.040    -0.037     (0)  
-   HCO2[18O]-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    HCO[18O]O-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
+   HCO2[18O]-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    HC[18O]O2-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    CaCO3           5.461e-06   5.470e-06    -5.263    -5.262     0.001     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CO3-2           2.801e-06   1.962e-06    -5.553    -5.707    -0.155     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
+   HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HCO[18O]2-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HC[18O]2O-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
-   HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    CO2[18O]-2      1.677e-08   1.175e-08    -7.776    -7.930    -0.155     (0)  
 Ca            2.451e-03
    Ca+2            2.345e-03   1.659e-03    -2.630    -2.780    -0.150     (0)  
@@ -41237,23 +41227,23 @@ Ca            2.451e-03
    CaCO3           5.461e-06   5.470e-06    -5.263    -5.262     0.001     (0)  
    CaH[13C]O3+     1.108e-06   1.016e-06    -5.956    -5.993    -0.037     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    Ca[13C]O3       6.082e-08   6.092e-08    -7.216    -7.215     0.001     (0)  
    CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-H(0)          3.311e-40
-   H2              1.656e-40   1.658e-40   -39.781   -39.780     0.001     (0)  
-O(0)          3.027e-13
-   O2              1.507e-13   1.510e-13   -12.822   -12.821     0.001     (0)  
-   O[18O]          6.015e-16   6.025e-16   -15.221   -15.220     0.001     (0)  
+H(0)          6.998e-40
+   H2              3.499e-40   3.505e-40   -39.456   -39.455     0.001     (0)  
+O(0)          6.776e-14
+   O2              3.375e-14   3.380e-14   -13.472   -13.471     0.001     (0)  
+   O[18O]          1.347e-16   1.349e-16   -15.871   -15.870     0.001     (0)  
 [13C](-4)     0.000e+00
-   [13C]H4         0.000e+00   0.000e+00  -127.087  -127.087     0.001     (0)  
+   [13C]H4         0.000e+00   0.000e+00  -125.788  -125.787     0.001     (0)  
 [13C](4)      6.504e-05
    H[13C]O3-       5.246e-05   4.799e-05    -4.280    -4.319    -0.039     (0)  
    [13C]O2         1.101e-05   1.103e-05    -4.958    -4.957     0.001     (0)  
    CaH[13C]O3+     1.108e-06   1.016e-06    -5.956    -5.993    -0.037     (0)  
-   H[13C]O2[18O]-   1.047e-07   9.576e-08    -6.980    -7.019    -0.039     (0)  
    H[13C]O[18O]O-   1.047e-07   9.576e-08    -6.980    -7.019    -0.039     (0)  
+   H[13C]O2[18O]-   1.047e-07   9.576e-08    -6.980    -7.019    -0.039     (0)  
    H[13C][18O]O2-   1.047e-07   9.576e-08    -6.980    -7.019    -0.039     (0)  
    Ca[13C]O3       6.082e-08   6.092e-08    -7.216    -7.215     0.001     (0)  
    [13C]O[18O]     4.579e-08   4.586e-08    -7.339    -7.339     0.001     (0)  
@@ -41262,56 +41252,56 @@ O(0)          3.027e-13
    CaH[13C]O[18O]O+   2.210e-09   2.027e-09    -8.656    -8.693    -0.037     (0)  
    CaH[13C][18O]O2+   2.210e-09   2.027e-09    -8.656    -8.693    -0.037     (0)  
    Ca[13C]O2[18O]   3.640e-10   3.646e-10    -9.439    -9.438     0.001     (0)  
-   H[13C]O[18O]2-   2.088e-10   1.911e-10    -9.680    -9.719    -0.039     (0)  
-   H[13C][18O]2O-   2.088e-10   1.911e-10    -9.680    -9.719    -0.039     (0)  
    H[13C][18O]O[18O]-   2.088e-10   1.911e-10    -9.680    -9.719    -0.039     (0)  
+   H[13C][18O]2O-   2.088e-10   1.911e-10    -9.680    -9.719    -0.039     (0)  
+   H[13C]O[18O]2-   2.088e-10   1.911e-10    -9.680    -9.719    -0.039     (0)  
    [13C]O2[18O]-2   1.867e-10   1.308e-10    -9.729    -9.883    -0.155     (0)  
 [14C](-4)     0.000e+00
-   [14C]H4         0.000e+00   0.000e+00  -137.989  -137.988     0.001     (0)  
+   [14C]H4         0.000e+00   0.000e+00  -136.689  -136.688     0.001     (0)  
 [14C](4)      8.216e-16
    H[14C]O3-       6.637e-16   6.072e-16   -15.178   -15.217    -0.039     (0)  
    [14C]O2         1.381e-16   1.383e-16   -15.860   -15.859     0.001     (0)  
    CaH[14C]O3+     1.402e-17   1.286e-17   -16.853   -16.891    -0.037     (0)  
-   H[14C]O2[18O]-   1.324e-18   1.211e-18   -17.878   -17.917    -0.039     (0)  
-   H[14C]O[18O]O-   1.324e-18   1.211e-18   -17.878   -17.917    -0.039     (0)  
    H[14C][18O]O2-   1.324e-18   1.211e-18   -17.878   -17.917    -0.039     (0)  
+   H[14C]O[18O]O-   1.324e-18   1.211e-18   -17.878   -17.917    -0.039     (0)  
+   H[14C]O2[18O]-   1.324e-18   1.211e-18   -17.878   -17.917    -0.039     (0)  
    Ca[14C]O3       7.683e-19   7.696e-19   -18.114   -18.114     0.001     (0)  
    [14C]O[18O]     5.743e-19   5.752e-19   -18.241   -18.240     0.001     (0)  
    [14C]O3-2       3.941e-19   2.761e-19   -18.404   -18.559    -0.155     (0)  
    CaH[14C]O2[18O]+   2.796e-20   2.565e-20   -19.553   -19.591    -0.037     (0)  
-   CaH[14C]O[18O]O+   2.796e-20   2.565e-20   -19.553   -19.591    -0.037     (0)  
    CaH[14C][18O]O2+   2.796e-20   2.565e-20   -19.553   -19.591    -0.037     (0)  
+   CaH[14C]O[18O]O+   2.796e-20   2.565e-20   -19.553   -19.591    -0.037     (0)  
    Ca[14C]O2[18O]   4.599e-21   4.606e-21   -20.337   -20.337     0.001     (0)  
-   H[14C]O[18O]2-   2.642e-21   2.417e-21   -20.578   -20.617    -0.039     (0)  
    H[14C][18O]2O-   2.642e-21   2.417e-21   -20.578   -20.617    -0.039     (0)  
    H[14C][18O]O[18O]-   2.642e-21   2.417e-21   -20.578   -20.617    -0.039     (0)  
+   H[14C]O[18O]2-   2.642e-21   2.417e-21   -20.578   -20.617    -0.039     (0)  
    [14C]O2[18O]-2   2.359e-21   1.653e-21   -20.627   -20.782    -0.155     (0)  
 [18O](-2)     1.109e-01
    H2[18O]         1.108e-01   1.991e-03    -0.955    -2.701    -1.746     (0)  
    HCO2[18O]-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    HC[18O]O2-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
+   HCO[18O]O-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-[18O](0)      6.027e-16
-   O[18O]          6.015e-16   6.025e-16   -15.221   -15.220     0.001     (0)  
-   [18O]2          6.000e-19   6.010e-19   -18.222   -18.221     0.001     (0)  
+   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+[18O](0)      1.349e-16
+   O[18O]          1.347e-16   1.349e-16   -15.871   -15.870     0.001     (0)  
+   [18O]2          1.343e-19   1.346e-19   -18.872   -18.871     0.001     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
   [13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
-  [13C]H4(g)     -124.23   -127.09   -2.86  [13C]H4
+  [13C]H4(g)     -122.93   -125.79   -2.86  [13C]H4
   [13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
   [13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
   [14C][18O]2(g)  -19.76    -21.26   -1.50  [14C][18O]2
-  [14C]H4(g)     -135.13   -137.99   -2.86  [14C]H4
+  [14C]H4(g)     -133.83   -136.69   -2.86  [14C]H4
   [14C]O2(g)      -14.39    -15.86   -1.47  [14C]O2
   [14C]O[18O](g)  -16.77    -18.56   -1.79  [14C]O[18O]
-  [18O]2(g)       -15.93    -18.22   -2.29  [18O]2
+  [18O]2(g)       -16.58    -18.87   -2.29  [18O]2
   C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
   Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
   Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
@@ -41325,14 +41315,14 @@ O(0)          3.027e-13
   CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
   CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
   Calcite          -0.01     -8.49   -8.48  CaCO3
-  CH4(g)         -122.27   -125.13   -2.86  CH4
+  CH4(g)         -120.97   -123.83   -2.86  CH4
   CO2(g)           -1.53     -3.00   -1.47  CO2
   CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-  H2(g)           -36.63    -39.78   -3.15  H2
+  H2(g)           -36.31    -39.46   -3.15  H2
   H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
   H2O(g)           -1.51     -0.00    1.51  H2O
-  O2(g)            -9.93    -12.82   -2.89  O2
-  O[18O](g)       -12.63    -15.52   -2.89  O[18O]
+  O2(g)           -10.58    -13.47   -2.89  O2
+  O[18O](g)       -13.28    -16.17   -2.89  O[18O]
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -41396,7 +41386,7 @@ Calcite                                     2.36e-02
 
      R(18O)              	 1.99520e-03	         -4.989  permil    
      R(13C)              	 1.11371e-02	        -3.8563  permil    
-     R(14C)              	 1.38299e-13	         11.761  pmc       
+     R(14C)              	 1.38300e-13	         11.761  pmc       
      R(18O) H2O(l)       	 1.99519e-03	        -4.9905  permil    
      R(18O) OH-          	 1.92123e-03	        -41.878  permil    
      R(18O) H3O+         	 2.04133e-03	         18.017  permil    
@@ -41406,13 +41396,13 @@ Calcite                                     2.36e-02
      R(18O) CO2(aq)      	 2.07916e-03	         36.883  permil    
      R(18O) HCO3-        	 1.99519e-03	        -4.9905  permil    
      R(13C) HCO3-        	 1.11536e-02	         -2.381  permil    
-     R(14C) HCO3-        	 1.38708e-13	         11.796  pmc       
+     R(14C) HCO3-        	 1.38709e-13	         11.796  pmc       
      R(18O) CO3-2        	 1.99519e-03	        -4.9905  permil    
      R(13C) CO3-2        	 1.11376e-02	        -3.8127  permil    
-     R(14C) CO3-2        	 1.38310e-13	         11.762  pmc       
+     R(14C) CO3-2        	 1.38311e-13	         11.762  pmc       
      R(18O) Calcite      	 2.05263e-03	         23.656  permil    
      R(13C) Calcite      	 1.11757e-02	       -0.40507  permil    
-     R(14C) Calcite      	 1.39258e-13	         11.843  pmc       
+     R(14C) Calcite      	 1.39259e-13	         11.843  pmc       
 
 --------------------------------Isotope Alphas---------------------------------
 
@@ -41422,12 +41412,12 @@ Calcite                                     2.36e-02
 
 Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
 Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
-Alpha 18O O2(aq)/H2O(l)                           1   -2.2569e-09             0
+Alpha 18O O2(aq)/H2O(l)                           1   -2.2732e-09             0
 Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1   -6.3283e-12             0
+Alpha 18O HCO3-/H2O(l)                            1   -2.5535e-12             0
 Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
 Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1   -1.6174e-09             0
+Alpha 18O CO3-2/H2O(l)                            1   -1.6309e-09             0
 Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
 Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
 Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
@@ -41447,14 +41437,14 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.989      Charge balance
-                                       pe  =  11.326      Adjusted to redox equilibrium
+                                       pe  =  11.180      Adjusted to redox equilibrium
                         Activity of water  =   0.998
                  Ionic strength (mol/kgw)  =   7.138e-03
                        Mass of water (kg)  =   9.971e-01
                  Total alkalinity (eq/kg)  =   4.902e-03
                        Total CO2 (mol/kg)  =   5.840e-03
                          Temperature (°C)  =  25.00
-                  Electrical balance (eq)  =   1.822e-13
+                  Electrical balance (eq)  =   3.126e-13
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
                                Iterations  =   2
                                   Total H  = 1.110126e+02
@@ -41469,14 +41459,14 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
    OH-             1.063e-07   9.713e-08    -6.973    -7.013    -0.039     (0)  
    H2O             5.556e+01   9.980e-01     1.745    -0.001     0.000     18.07
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -125.120  -125.119     0.001     (0)  
+   CH4             0.000e+00   0.000e+00  -123.954  -123.953     0.001     (0)  
 C(4)          5.840e-03
    HCO3-           4.704e-03   4.303e-03    -2.328    -2.366    -0.039     (0)  
    CO2             9.958e-04   9.974e-04    -3.002    -3.001     0.001     (0)  
    CaHCO3+         9.932e-05   9.111e-05    -4.003    -4.040    -0.037     (0)  
    HCO2[18O]-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    HC[18O]O2-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
+   HCO[18O]O-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    CaCO3           5.461e-06   5.470e-06    -5.263    -5.262     0.001     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CO3-2           2.801e-06   1.962e-06    -5.553    -5.707    -0.155     (0)  
@@ -41484,9 +41474,9 @@ C(4)          5.840e-03
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
+   HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HCO[18O]2-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HC[18O]2O-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
-   HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    CO2[18O]-2      1.677e-08   1.175e-08    -7.776    -7.930    -0.155     (0)  
 Ca            2.451e-03
    Ca+2            2.345e-03   1.659e-03    -2.630    -2.780    -0.150     (0)  
@@ -41494,81 +41484,81 @@ Ca            2.451e-03
    CaCO3           5.461e-06   5.470e-06    -5.263    -5.262     0.001     (0)  
    CaH[13C]O3+     1.108e-06   1.016e-06    -5.956    -5.993    -0.037     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    Ca[13C]O3       6.082e-08   6.092e-08    -7.216    -7.215     0.001     (0)  
    CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-H(0)          3.333e-40
-   H2              1.667e-40   1.669e-40   -39.778   -39.777     0.001     (0)  
-O(0)          2.987e-13
-   O2              1.487e-13   1.490e-13   -12.828   -12.827     0.001     (0)  
-   O[18O]          5.935e-16   5.945e-16   -15.227   -15.226     0.001     (0)  
+H(0)          6.520e-40
+   H2              3.260e-40   3.265e-40   -39.487   -39.486     0.001     (0)  
+O(0)          7.806e-14
+   O2              3.887e-14   3.894e-14   -13.410   -13.410     0.001     (0)  
+   O[18O]          1.551e-16   1.554e-16   -15.809   -15.809     0.001     (0)  
 [13C](-4)     0.000e+00
-   [13C]H4         0.000e+00   0.000e+00  -127.076  -127.075     0.001     (0)  
+   [13C]H4         0.000e+00   0.000e+00  -125.910  -125.910     0.001     (0)  
 [13C](4)      6.504e-05
    H[13C]O3-       5.246e-05   4.800e-05    -4.280    -4.319    -0.039     (0)  
    [13C]O2         1.101e-05   1.103e-05    -4.958    -4.957     0.001     (0)  
    CaH[13C]O3+     1.108e-06   1.016e-06    -5.956    -5.993    -0.037     (0)  
    H[13C]O2[18O]-   1.047e-07   9.576e-08    -6.980    -7.019    -0.039     (0)  
-   H[13C]O[18O]O-   1.047e-07   9.576e-08    -6.980    -7.019    -0.039     (0)  
    H[13C][18O]O2-   1.047e-07   9.576e-08    -6.980    -7.019    -0.039     (0)  
+   H[13C]O[18O]O-   1.047e-07   9.576e-08    -6.980    -7.019    -0.039     (0)  
    Ca[13C]O3       6.082e-08   6.092e-08    -7.216    -7.215     0.001     (0)  
    [13C]O[18O]     4.579e-08   4.586e-08    -7.339    -7.339     0.001     (0)  
    [13C]O3-2       3.120e-08   2.186e-08    -7.506    -7.660    -0.155     (0)  
-   CaH[13C]O2[18O]+   2.210e-09   2.028e-09    -8.656    -8.693    -0.037     (0)  
    CaH[13C]O[18O]O+   2.210e-09   2.028e-09    -8.656    -8.693    -0.037     (0)  
    CaH[13C][18O]O2+   2.210e-09   2.028e-09    -8.656    -8.693    -0.037     (0)  
+   CaH[13C]O2[18O]+   2.210e-09   2.028e-09    -8.656    -8.693    -0.037     (0)  
    Ca[13C]O2[18O]   3.640e-10   3.646e-10    -9.439    -9.438     0.001     (0)  
-   H[13C]O[18O]2-   2.088e-10   1.911e-10    -9.680    -9.719    -0.039     (0)  
-   H[13C][18O]2O-   2.088e-10   1.911e-10    -9.680    -9.719    -0.039     (0)  
    H[13C][18O]O[18O]-   2.088e-10   1.911e-10    -9.680    -9.719    -0.039     (0)  
+   H[13C][18O]2O-   2.088e-10   1.911e-10    -9.680    -9.719    -0.039     (0)  
+   H[13C]O[18O]2-   2.088e-10   1.911e-10    -9.680    -9.719    -0.039     (0)  
    [13C]O2[18O]-2   1.867e-10   1.308e-10    -9.729    -9.883    -0.155     (0)  
 [14C](-4)     0.000e+00
-   [14C]H4         0.000e+00   0.000e+00  -137.985  -137.984     0.001     (0)  
+   [14C]H4         0.000e+00   0.000e+00  -136.819  -136.819     0.001     (0)  
 [14C](4)      8.077e-16
    H[14C]O3-       6.524e-16   5.969e-16   -15.185   -15.224    -0.039     (0)  
    [14C]O2         1.358e-16   1.360e-16   -15.867   -15.867     0.001     (0)  
    CaH[14C]O3+     1.378e-17   1.264e-17   -16.861   -16.898    -0.037     (0)  
-   H[14C]O2[18O]-   1.302e-18   1.191e-18   -17.885   -17.924    -0.039     (0)  
-   H[14C]O[18O]O-   1.302e-18   1.191e-18   -17.885   -17.924    -0.039     (0)  
    H[14C][18O]O2-   1.302e-18   1.191e-18   -17.885   -17.924    -0.039     (0)  
+   H[14C]O[18O]O-   1.302e-18   1.191e-18   -17.885   -17.924    -0.039     (0)  
+   H[14C]O2[18O]-   1.302e-18   1.191e-18   -17.885   -17.924    -0.039     (0)  
    Ca[14C]O3       7.553e-19   7.565e-19   -18.122   -18.121     0.001     (0)  
    [14C]O[18O]     5.645e-19   5.654e-19   -18.248   -18.248     0.001     (0)  
    [14C]O3-2       3.874e-19   2.714e-19   -18.412   -18.566    -0.155     (0)  
    CaH[14C]O2[18O]+   2.749e-20   2.522e-20   -19.561   -19.598    -0.037     (0)  
-   CaH[14C]O[18O]O+   2.749e-20   2.522e-20   -19.561   -19.598    -0.037     (0)  
    CaH[14C][18O]O2+   2.749e-20   2.522e-20   -19.561   -19.598    -0.037     (0)  
+   CaH[14C]O[18O]O+   2.749e-20   2.522e-20   -19.561   -19.598    -0.037     (0)  
    Ca[14C]O2[18O]   4.521e-21   4.528e-21   -20.345   -20.344     0.001     (0)  
+   H[14C][18O]O[18O]-   2.597e-21   2.376e-21   -20.586   -20.624    -0.039     (0)  
    H[14C]O[18O]2-   2.597e-21   2.376e-21   -20.586   -20.624    -0.039     (0)  
    H[14C][18O]2O-   2.597e-21   2.376e-21   -20.586   -20.624    -0.039     (0)  
-   H[14C][18O]O[18O]-   2.597e-21   2.376e-21   -20.586   -20.624    -0.039     (0)  
    [14C]O2[18O]-2   2.319e-21   1.625e-21   -20.635   -20.789    -0.155     (0)  
 [18O](-2)     1.109e-01
    H2[18O]         1.108e-01   1.991e-03    -0.955    -2.701    -1.746     (0)  
    HCO2[18O]-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    HC[18O]O2-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
+   HCO[18O]O-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-[18O](0)      5.947e-16
-   O[18O]          5.935e-16   5.945e-16   -15.227   -15.226     0.001     (0)  
-   [18O]2          5.921e-19   5.931e-19   -18.228   -18.227     0.001     (0)  
+[18O](0)      1.554e-16
+   O[18O]          1.551e-16   1.554e-16   -15.809   -15.809     0.001     (0)  
+   [18O]2          1.547e-19   1.550e-19   -18.810   -18.810     0.001     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
   [13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
-  [13C]H4(g)     -124.22   -127.08   -2.86  [13C]H4
+  [13C]H4(g)     -123.05   -125.91   -2.86  [13C]H4
   [13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
   [13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
   [14C][18O]2(g)  -19.76    -21.27   -1.50  [14C][18O]2
-  [14C]H4(g)     -135.12   -137.98   -2.86  [14C]H4
+  [14C]H4(g)     -133.96   -136.82   -2.86  [14C]H4
   [14C]O2(g)      -14.40    -15.87   -1.47  [14C]O2
   [14C]O[18O](g)  -16.78    -18.57   -1.79  [14C]O[18O]
-  [18O]2(g)       -15.94    -18.23   -2.29  [18O]2
+  [18O]2(g)       -16.52    -18.81   -2.29  [18O]2
   C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
   Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
   Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
@@ -41582,14 +41572,14 @@ O(0)          2.987e-13
   CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
   CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
   Calcite          -0.01     -8.49   -8.48  CaCO3
-  CH4(g)         -122.26   -125.12   -2.86  CH4
+  CH4(g)         -121.09   -123.95   -2.86  CH4
   CO2(g)           -1.53     -3.00   -1.47  CO2
   CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-  H2(g)           -36.63    -39.78   -3.15  H2
+  H2(g)           -36.34    -39.49   -3.15  H2
   H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
   H2O(g)           -1.51     -0.00    1.51  H2O
-  O2(g)            -9.93    -12.83   -2.89  O2
-  O[18O](g)       -12.63    -15.53   -2.89  O[18O]
+  O2(g)           -10.52    -13.41   -2.89  O2
+  O[18O](g)       -13.22    -16.11   -2.89  O[18O]
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -41653,17 +41643,17 @@ Calcite                                     2.41e-02
 
      R(18O)              	 1.99520e-03	        -4.9889  permil    
      R(13C)              	 1.11375e-02	        -3.8151  permil    
-     R(14C)              	 1.35987e-13	         11.565  pmc       
+     R(14C)              	 1.35988e-13	         11.565  pmc       
      R(18O) H2O(l)       	 1.99519e-03	        -4.9904  permil    
      R(18O) OH-          	 1.92123e-03	        -41.878  permil    
      R(18O) H3O+         	 2.04133e-03	         18.018  permil    
      R(18O) O2(aq)       	 1.99519e-03	        -4.9904  permil    
      R(13C) CO2(aq)      	 1.10578e-02	        -10.944  permil    
-     R(14C) CO2(aq)      	 1.34046e-13	           11.4  pmc       
+     R(14C) CO2(aq)      	 1.34047e-13	           11.4  pmc       
      R(18O) CO2(aq)      	 2.07916e-03	         36.884  permil    
      R(18O) HCO3-        	 1.99519e-03	        -4.9904  permil    
      R(13C) HCO3-        	 1.11540e-02	        -2.3397  permil    
-     R(14C) HCO3-        	 1.36389e-13	         11.599  pmc       
+     R(14C) HCO3-        	 1.36390e-13	         11.599  pmc       
      R(18O) CO3-2        	 1.99519e-03	        -4.9904  permil    
      R(13C) CO3-2        	 1.11380e-02	        -3.7714  permil    
      R(14C) CO3-2        	 1.35998e-13	         11.566  pmc       
@@ -41679,12 +41669,12 @@ Calcite                                     2.41e-02
 
 Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
 Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
-Alpha 18O O2(aq)/H2O(l)                           1   -2.2464e-09             0
+Alpha 18O O2(aq)/H2O(l)                           1   -2.2301e-09             0
 Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1   -3.8858e-12             0
+Alpha 18O HCO3-/H2O(l)                            1   -3.6637e-12             0
 Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
 Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1     -1.57e-09             0
+Alpha 18O CO3-2/H2O(l)                            1   -1.5804e-09             0
 Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
 Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
 Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
@@ -41704,14 +41694,14 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.989      Charge balance
-                                       pe  =  11.321      Adjusted to redox equilibrium
+                                       pe  =  11.119      Adjusted to redox equilibrium
                         Activity of water  =   0.998
                  Ionic strength (mol/kgw)  =   7.138e-03
                        Mass of water (kg)  =   9.971e-01
                  Total alkalinity (eq/kg)  =   4.902e-03
                        Total CO2 (mol/kg)  =   5.840e-03
                          Temperature (°C)  =  25.00
-                  Electrical balance (eq)  =   1.821e-13
+                  Electrical balance (eq)  =   3.126e-13
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
                                Iterations  =   2
                                   Total H  = 1.110126e+02
@@ -41726,24 +41716,24 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
    OH-             1.063e-07   9.713e-08    -6.973    -7.013    -0.039     (0)  
    H2O             5.556e+01   9.980e-01     1.745    -0.001     0.000     18.07
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -125.082  -125.081     0.001     (0)  
+   CH4             0.000e+00   0.000e+00  -123.462  -123.462     0.001     (0)  
 C(4)          5.840e-03
    HCO3-           4.704e-03   4.303e-03    -2.328    -2.366    -0.039     (0)  
    CO2             9.958e-04   9.974e-04    -3.002    -3.001     0.001     (0)  
    CaHCO3+         9.932e-05   9.111e-05    -4.003    -4.040    -0.037     (0)  
-   HCO2[18O]-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    HC[18O]O2-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
+   HCO[18O]O-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
+   HCO2[18O]-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    CaCO3           5.461e-06   5.470e-06    -5.263    -5.262     0.001     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CO3-2           2.801e-06   1.962e-06    -5.553    -5.707    -0.155     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
+   HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HCO[18O]2-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HC[18O]2O-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
-   HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    CO2[18O]-2      1.677e-08   1.175e-08    -7.776    -7.930    -0.155     (0)  
 Ca            2.451e-03
    Ca+2            2.345e-03   1.659e-03    -2.630    -2.780    -0.150     (0)  
@@ -41751,50 +41741,50 @@ Ca            2.451e-03
    CaCO3           5.461e-06   5.470e-06    -5.263    -5.262     0.001     (0)  
    CaH[13C]O3+     1.108e-06   1.016e-06    -5.956    -5.993    -0.037     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    Ca[13C]O3       6.082e-08   6.092e-08    -7.216    -7.215     0.001     (0)  
    CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-H(0)          3.406e-40
-   H2              1.703e-40   1.706e-40   -39.769   -39.768     0.001     (0)  
-O(0)          2.860e-13
-   O2              1.424e-13   1.426e-13   -12.846   -12.846     0.001     (0)  
-   O[18O]          5.683e-16   5.692e-16   -15.245   -15.245     0.001     (0)  
+H(0)          8.653e-40
+   H2              4.326e-40   4.333e-40   -39.364   -39.363     0.001     (0)  
+O(0)          4.432e-14
+   O2              2.207e-14   2.211e-14   -13.656   -13.655     0.001     (0)  
+   O[18O]          8.808e-17   8.823e-17   -16.055   -16.054     0.001     (0)  
 [13C](-4)     0.000e+00
-   [13C]H4         0.000e+00   0.000e+00  -127.038  -127.037     0.001     (0)  
+   [13C]H4         0.000e+00   0.000e+00  -125.419  -125.418     0.001     (0)  
 [13C](4)      6.504e-05
    H[13C]O3-       5.246e-05   4.800e-05    -4.280    -4.319    -0.039     (0)  
    [13C]O2         1.101e-05   1.103e-05    -4.958    -4.957     0.001     (0)  
    CaH[13C]O3+     1.108e-06   1.016e-06    -5.956    -5.993    -0.037     (0)  
-   H[13C]O2[18O]-   1.047e-07   9.576e-08    -6.980    -7.019    -0.039     (0)  
-   H[13C]O[18O]O-   1.047e-07   9.576e-08    -6.980    -7.019    -0.039     (0)  
    H[13C][18O]O2-   1.047e-07   9.576e-08    -6.980    -7.019    -0.039     (0)  
+   H[13C]O[18O]O-   1.047e-07   9.576e-08    -6.980    -7.019    -0.039     (0)  
+   H[13C]O2[18O]-   1.047e-07   9.576e-08    -6.980    -7.019    -0.039     (0)  
    Ca[13C]O3       6.082e-08   6.092e-08    -7.216    -7.215     0.001     (0)  
    [13C]O[18O]     4.579e-08   4.586e-08    -7.339    -7.339     0.001     (0)  
    [13C]O3-2       3.120e-08   2.186e-08    -7.506    -7.660    -0.155     (0)  
+   CaH[13C][18O]O2+   2.210e-09   2.028e-09    -8.656    -8.693    -0.037     (0)  
    CaH[13C]O2[18O]+   2.210e-09   2.028e-09    -8.656    -8.693    -0.037     (0)  
    CaH[13C]O[18O]O+   2.210e-09   2.028e-09    -8.656    -8.693    -0.037     (0)  
-   CaH[13C][18O]O2+   2.210e-09   2.028e-09    -8.656    -8.693    -0.037     (0)  
    Ca[13C]O2[18O]   3.640e-10   3.646e-10    -9.439    -9.438     0.001     (0)  
-   H[13C]O[18O]2-   2.088e-10   1.911e-10    -9.680    -9.719    -0.039     (0)  
-   H[13C][18O]2O-   2.088e-10   1.911e-10    -9.680    -9.719    -0.039     (0)  
    H[13C][18O]O[18O]-   2.088e-10   1.911e-10    -9.680    -9.719    -0.039     (0)  
+   H[13C][18O]2O-   2.088e-10   1.911e-10    -9.680    -9.719    -0.039     (0)  
+   H[13C]O[18O]2-   2.088e-10   1.911e-10    -9.680    -9.719    -0.039     (0)  
    [13C]O2[18O]-2   1.867e-10   1.308e-10    -9.729    -9.883    -0.155     (0)  
 [14C](-4)     0.000e+00
-   [14C]H4         0.000e+00   0.000e+00  -137.955  -137.954     0.001     (0)  
+   [14C]H4         0.000e+00   0.000e+00  -136.335  -136.335     0.001     (0)  
 [14C](4)      7.942e-16
    H[14C]O3-       6.415e-16   5.869e-16   -15.193   -15.231    -0.039     (0)  
    [14C]O2         1.335e-16   1.337e-16   -15.875   -15.874     0.001     (0)  
    CaH[14C]O3+     1.355e-17   1.243e-17   -16.868   -16.906    -0.037     (0)  
-   H[14C]O2[18O]-   1.280e-18   1.171e-18   -17.893   -17.931    -0.039     (0)  
-   H[14C]O[18O]O-   1.280e-18   1.171e-18   -17.893   -17.931    -0.039     (0)  
    H[14C][18O]O2-   1.280e-18   1.171e-18   -17.893   -17.931    -0.039     (0)  
+   H[14C]O[18O]O-   1.280e-18   1.171e-18   -17.893   -17.931    -0.039     (0)  
+   H[14C]O2[18O]-   1.280e-18   1.171e-18   -17.893   -17.931    -0.039     (0)  
    Ca[14C]O3       7.426e-19   7.439e-19   -18.129   -18.129     0.001     (0)  
    [14C]O[18O]     5.551e-19   5.560e-19   -18.256   -18.255     0.001     (0)  
    [14C]O3-2       3.810e-19   2.669e-19   -18.419   -18.574    -0.155     (0)  
    CaH[14C]O2[18O]+   2.703e-20   2.479e-20   -19.568   -19.606    -0.037     (0)  
-   CaH[14C]O[18O]O+   2.703e-20   2.479e-20   -19.568   -19.606    -0.037     (0)  
    CaH[14C][18O]O2+   2.703e-20   2.479e-20   -19.568   -19.606    -0.037     (0)  
+   CaH[14C]O[18O]O+   2.703e-20   2.479e-20   -19.568   -19.606    -0.037     (0)  
    Ca[14C]O2[18O]   4.445e-21   4.452e-21   -20.352   -20.351     0.001     (0)  
    H[14C]O[18O]2-   2.554e-21   2.336e-21   -20.593   -20.631    -0.039     (0)  
    H[14C][18O]2O-   2.554e-21   2.336e-21   -20.593   -20.631    -0.039     (0)  
@@ -41803,29 +41793,29 @@ O(0)          2.860e-13
 [18O](-2)     1.109e-01
    H2[18O]         1.108e-01   1.991e-03    -0.955    -2.701    -1.746     (0)  
    HCO2[18O]-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    HC[18O]O2-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
+   HCO[18O]O-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-[18O](0)      5.694e-16
-   O[18O]          5.683e-16   5.692e-16   -15.245   -15.245     0.001     (0)  
-   [18O]2          5.669e-19   5.678e-19   -18.246   -18.246     0.001     (0)  
+   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+[18O](0)      8.826e-17
+   O[18O]          8.808e-17   8.823e-17   -16.055   -16.054     0.001     (0)  
+   [18O]2          8.787e-20   8.802e-20   -19.056   -19.055     0.001     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
   [13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
-  [13C]H4(g)     -124.18   -127.04   -2.86  [13C]H4
+  [13C]H4(g)     -122.56   -125.42   -2.86  [13C]H4
   [13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
   [13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
   [14C][18O]2(g)  -19.77    -21.27   -1.50  [14C][18O]2
-  [14C]H4(g)     -135.09   -137.95   -2.86  [14C]H4
+  [14C]H4(g)     -133.47   -136.33   -2.86  [14C]H4
   [14C]O2(g)      -14.41    -15.87   -1.47  [14C]O2
   [14C]O[18O](g)  -16.79    -18.57   -1.79  [14C]O[18O]
-  [18O]2(g)       -15.96    -18.25   -2.29  [18O]2
+  [18O]2(g)       -16.77    -19.06   -2.29  [18O]2
   C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
   Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
   Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
@@ -41839,14 +41829,14 @@ O(0)          2.860e-13
   CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
   CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
   Calcite          -0.01     -8.49   -8.48  CaCO3
-  CH4(g)         -122.22   -125.08   -2.86  CH4
+  CH4(g)         -120.60   -123.46   -2.86  CH4
   CO2(g)           -1.53     -3.00   -1.47  CO2
   CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-  H2(g)           -36.62    -39.77   -3.15  H2
+  H2(g)           -36.21    -39.36   -3.15  H2
   H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
   H2O(g)           -1.51     -0.00    1.51  H2O
-  O2(g)            -9.95    -12.85   -2.89  O2
-  O[18O](g)       -12.65    -15.55   -2.89  O[18O]
+  O2(g)           -10.76    -13.66   -2.89  O2
+  O[18O](g)       -13.46    -16.36   -2.89  O[18O]
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -41910,23 +41900,23 @@ Calcite                                     2.46e-02
 
      R(18O)              	 1.99520e-03	        -4.9887  permil    
      R(13C)              	 1.11380e-02	        -3.7752  permil    
-     R(14C)              	 1.33751e-13	         11.374  pmc       
+     R(14C)              	 1.33752e-13	         11.375  pmc       
      R(18O) H2O(l)       	 1.99519e-03	        -4.9903  permil    
      R(18O) OH-          	 1.92123e-03	        -41.878  permil    
      R(18O) H3O+         	 2.04133e-03	         18.018  permil    
      R(18O) O2(aq)       	 1.99519e-03	        -4.9903  permil    
      R(13C) CO2(aq)      	 1.10583e-02	        -10.905  permil    
-     R(14C) CO2(aq)      	 1.31842e-13	         11.212  pmc       
+     R(14C) CO2(aq)      	 1.31843e-13	         11.212  pmc       
      R(18O) CO2(aq)      	 2.07916e-03	         36.884  permil    
      R(18O) HCO3-        	 1.99519e-03	        -4.9903  permil    
      R(13C) HCO3-        	 1.11545e-02	        -2.2998  permil    
-     R(14C) HCO3-        	 1.34146e-13	         11.408  pmc       
+     R(14C) HCO3-        	 1.34147e-13	         11.408  pmc       
      R(18O) CO3-2        	 1.99519e-03	        -4.9903  permil    
      R(13C) CO3-2        	 1.11385e-02	        -3.7315  permil    
-     R(14C) CO3-2        	 1.33761e-13	         11.375  pmc       
+     R(14C) CO3-2        	 1.33762e-13	         11.375  pmc       
      R(18O) Calcite      	 2.05264e-03	         23.656  permil    
      R(13C) Calcite      	 1.11766e-02	       -0.32366  permil    
-     R(14C) Calcite      	 1.34678e-13	         11.453  pmc       
+     R(14C) Calcite      	 1.34679e-13	         11.453  pmc       
 
 --------------------------------Isotope Alphas---------------------------------
 
@@ -41936,12 +41926,12 @@ Calcite                                     2.46e-02
 
 Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
 Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
-Alpha 18O O2(aq)/H2O(l)                           1   -2.2834e-09             0
+Alpha 18O O2(aq)/H2O(l)                           1   -2.2669e-09             0
 Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1    -4.774e-12             0
+Alpha 18O HCO3-/H2O(l)                            1   -1.3323e-12             0
 Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
 Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1   -1.6622e-09             0
+Alpha 18O CO3-2/H2O(l)                            1   -1.7435e-09             0
 Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
 Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
 Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
@@ -41961,14 +41951,14 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.989      Charge balance
-                                       pe  =  11.331      Adjusted to redox equilibrium
+                                       pe  =  11.183      Adjusted to redox equilibrium
                         Activity of water  =   0.998
                  Ionic strength (mol/kgw)  =   7.138e-03
                        Mass of water (kg)  =   9.971e-01
                  Total alkalinity (eq/kg)  =   4.902e-03
                        Total CO2 (mol/kg)  =   5.840e-03
                          Temperature (°C)  =  25.00
-                  Electrical balance (eq)  =   1.822e-13
+                  Electrical balance (eq)  =   3.126e-13
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
                                Iterations  =   2
                                   Total H  = 1.110126e+02
@@ -41983,13 +41973,13 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
    OH-             1.063e-07   9.713e-08    -6.973    -7.013    -0.039     (0)  
    H2O             5.556e+01   9.980e-01     1.745    -0.001     0.000     18.07
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -125.162  -125.162     0.001     (0)  
+   CH4             0.000e+00   0.000e+00  -123.978  -123.978     0.001     (0)  
 C(4)          5.840e-03
    HCO3-           4.704e-03   4.303e-03    -2.328    -2.366    -0.039     (0)  
    CO2             9.958e-04   9.974e-04    -3.002    -3.001     0.001     (0)  
    CaHCO3+         9.932e-05   9.111e-05    -4.003    -4.040    -0.037     (0)  
-   HCO2[18O]-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    HCO[18O]O-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
+   HCO2[18O]-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    HC[18O]O2-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    CaCO3           5.461e-06   5.470e-06    -5.263    -5.262     0.001     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
@@ -41998,9 +41988,9 @@ C(4)          5.840e-03
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
+   HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HCO[18O]2-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HC[18O]2O-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
-   HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    CO2[18O]-2      1.677e-08   1.175e-08    -7.776    -7.930    -0.155     (0)  
 Ca            2.451e-03
    Ca+2            2.345e-03   1.659e-03    -2.630    -2.780    -0.150     (0)  
@@ -42008,23 +41998,23 @@ Ca            2.451e-03
    CaCO3           5.461e-06   5.470e-06    -5.263    -5.262     0.001     (0)  
    CaH[13C]O3+     1.108e-06   1.016e-06    -5.955    -5.993    -0.037     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    Ca[13C]O3       6.082e-08   6.092e-08    -7.216    -7.215     0.001     (0)  
    CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-H(0)          3.252e-40
-   H2              1.626e-40   1.629e-40   -39.789   -39.788     0.001     (0)  
-O(0)          3.137e-13
-   O2              1.562e-13   1.565e-13   -12.806   -12.805     0.001     (0)  
-   O[18O]          6.235e-16   6.245e-16   -15.205   -15.204     0.001     (0)  
+H(0)          6.429e-40
+   H2              3.215e-40   3.220e-40   -39.493   -39.492     0.001     (0)  
+O(0)          8.028e-14
+   O2              3.998e-14   4.004e-14   -13.398   -13.397     0.001     (0)  
+   O[18O]          1.595e-16   1.598e-16   -15.797   -15.796     0.001     (0)  
 [13C](-4)     0.000e+00
-   [13C]H4         0.000e+00   0.000e+00  -127.119  -127.118     0.001     (0)  
+   [13C]H4         0.000e+00   0.000e+00  -125.935  -125.934     0.001     (0)  
 [13C](4)      6.505e-05
    H[13C]O3-       5.247e-05   4.800e-05    -4.280    -4.319    -0.039     (0)  
    [13C]O2         1.101e-05   1.103e-05    -4.958    -4.957     0.001     (0)  
    CaH[13C]O3+     1.108e-06   1.016e-06    -5.955    -5.993    -0.037     (0)  
-   H[13C]O2[18O]-   1.047e-07   9.577e-08    -6.980    -7.019    -0.039     (0)  
    H[13C]O[18O]O-   1.047e-07   9.577e-08    -6.980    -7.019    -0.039     (0)  
+   H[13C]O2[18O]-   1.047e-07   9.577e-08    -6.980    -7.019    -0.039     (0)  
    H[13C][18O]O2-   1.047e-07   9.577e-08    -6.980    -7.019    -0.039     (0)  
    Ca[13C]O3       6.082e-08   6.092e-08    -7.216    -7.215     0.001     (0)  
    [13C]O[18O]     4.579e-08   4.587e-08    -7.339    -7.339     0.001     (0)  
@@ -42033,56 +42023,56 @@ O(0)          3.137e-13
    CaH[13C]O[18O]O+   2.210e-09   2.028e-09    -8.656    -8.693    -0.037     (0)  
    CaH[13C][18O]O2+   2.210e-09   2.028e-09    -8.656    -8.693    -0.037     (0)  
    Ca[13C]O2[18O]   3.641e-10   3.647e-10    -9.439    -9.438     0.001     (0)  
-   H[13C]O[18O]2-   2.089e-10   1.911e-10    -9.680    -9.719    -0.039     (0)  
-   H[13C][18O]2O-   2.089e-10   1.911e-10    -9.680    -9.719    -0.039     (0)  
    H[13C][18O]O[18O]-   2.089e-10   1.911e-10    -9.680    -9.719    -0.039     (0)  
+   H[13C][18O]2O-   2.089e-10   1.911e-10    -9.680    -9.719    -0.039     (0)  
+   H[13C]O[18O]2-   2.089e-10   1.911e-10    -9.680    -9.719    -0.039     (0)  
    [13C]O2[18O]-2   1.868e-10   1.308e-10    -9.729    -9.883    -0.155     (0)  
 [14C](-4)     0.000e+00
-   [14C]H4         0.000e+00   0.000e+00  -138.042  -138.042     0.001     (0)  
+   [14C]H4         0.000e+00   0.000e+00  -136.858  -136.858     0.001     (0)  
 [14C](4)      7.811e-16
    H[14C]O3-       6.310e-16   5.772e-16   -15.200   -15.239    -0.039     (0)  
    [14C]O2         1.313e-16   1.315e-16   -15.882   -15.881     0.001     (0)  
    CaH[14C]O3+     1.332e-17   1.222e-17   -16.875   -16.913    -0.037     (0)  
-   H[14C]O2[18O]-   1.259e-18   1.152e-18   -17.900   -17.939    -0.039     (0)  
-   H[14C]O[18O]O-   1.259e-18   1.152e-18   -17.900   -17.939    -0.039     (0)  
    H[14C][18O]O2-   1.259e-18   1.152e-18   -17.900   -17.939    -0.039     (0)  
+   H[14C]O[18O]O-   1.259e-18   1.152e-18   -17.900   -17.939    -0.039     (0)  
+   H[14C]O2[18O]-   1.259e-18   1.152e-18   -17.900   -17.939    -0.039     (0)  
    Ca[14C]O3       7.304e-19   7.316e-19   -18.136   -18.136     0.001     (0)  
    [14C]O[18O]     5.459e-19   5.468e-19   -18.263   -18.262     0.001     (0)  
    [14C]O3-2       3.747e-19   2.625e-19   -18.426   -18.581    -0.155     (0)  
    CaH[14C]O2[18O]+   2.658e-20   2.439e-20   -19.575   -19.613    -0.037     (0)  
-   CaH[14C]O[18O]O+   2.658e-20   2.439e-20   -19.575   -19.613    -0.037     (0)  
    CaH[14C][18O]O2+   2.658e-20   2.439e-20   -19.575   -19.613    -0.037     (0)  
+   CaH[14C]O[18O]O+   2.658e-20   2.439e-20   -19.575   -19.613    -0.037     (0)  
    Ca[14C]O2[18O]   4.372e-21   4.379e-21   -20.359   -20.359     0.001     (0)  
-   H[14C]O[18O]2-   2.512e-21   2.298e-21   -20.600   -20.639    -0.039     (0)  
    H[14C][18O]2O-   2.512e-21   2.298e-21   -20.600   -20.639    -0.039     (0)  
    H[14C][18O]O[18O]-   2.512e-21   2.298e-21   -20.600   -20.639    -0.039     (0)  
+   H[14C]O[18O]2-   2.512e-21   2.298e-21   -20.600   -20.639    -0.039     (0)  
    [14C]O2[18O]-2   2.243e-21   1.571e-21   -20.649   -20.804    -0.155     (0)  
 [18O](-2)     1.109e-01
    H2[18O]         1.108e-01   1.991e-03    -0.955    -2.701    -1.746     (0)  
    HCO2[18O]-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    HC[18O]O2-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
+   HCO[18O]O-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-[18O](0)      6.247e-16
-   O[18O]          6.235e-16   6.245e-16   -15.205   -15.204     0.001     (0)  
-   [18O]2          6.220e-19   6.230e-19   -18.206   -18.206     0.001     (0)  
+[18O](0)      1.598e-16
+   O[18O]          1.595e-16   1.598e-16   -15.797   -15.796     0.001     (0)  
+   [18O]2          1.591e-19   1.594e-19   -18.798   -18.797     0.001     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
   [13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
-  [13C]H4(g)     -124.26   -127.12   -2.86  [13C]H4
+  [13C]H4(g)     -123.07   -125.93   -2.86  [13C]H4
   [13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
   [13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
   [14C][18O]2(g)  -19.78    -21.28   -1.50  [14C][18O]2
-  [14C]H4(g)     -135.18   -138.04   -2.86  [14C]H4
+  [14C]H4(g)     -134.00   -136.86   -2.86  [14C]H4
   [14C]O2(g)      -14.41    -15.88   -1.47  [14C]O2
   [14C]O[18O](g)  -16.79    -18.58   -1.79  [14C]O[18O]
-  [18O]2(g)       -15.92    -18.21   -2.29  [18O]2
+  [18O]2(g)       -16.51    -18.80   -2.29  [18O]2
   C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
   Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
   Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
@@ -42096,14 +42086,14 @@ O(0)          3.137e-13
   CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
   CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
   Calcite          -0.01     -8.49   -8.48  CaCO3
-  CH4(g)         -122.30   -125.16   -2.86  CH4
+  CH4(g)         -121.12   -123.98   -2.86  CH4
   CO2(g)           -1.53     -3.00   -1.47  CO2
   CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-  H2(g)           -36.64    -39.79   -3.15  H2
+  H2(g)           -36.34    -39.49   -3.15  H2
   H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
   H2O(g)           -1.51     -0.00    1.51  H2O
-  O2(g)            -9.91    -12.81   -2.89  O2
-  O[18O](g)       -12.61    -15.51   -2.89  O[18O]
+  O2(g)           -10.51    -13.40   -2.89  O2
+  O[18O](g)       -13.21    -16.10   -2.89  O[18O]
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -42167,23 +42157,23 @@ Calcite                                     2.51e-02
 
      R(18O)              	 1.99520e-03	        -4.9886  permil    
      R(13C)              	 1.11384e-02	        -3.7366  permil    
-     R(14C)              	 1.31587e-13	          11.19  pmc       
+     R(14C)              	 1.31588e-13	          11.19  pmc       
      R(18O) H2O(l)       	 1.99519e-03	        -4.9901  permil    
      R(18O) OH-          	 1.92123e-03	        -41.877  permil    
      R(18O) H3O+         	 2.04133e-03	         18.018  permil    
      R(18O) O2(aq)       	 1.99519e-03	        -4.9901  permil    
      R(13C) CO2(aq)      	 1.10587e-02	        -10.866  permil    
-     R(14C) CO2(aq)      	 1.29709e-13	         11.031  pmc       
+     R(14C) CO2(aq)      	 1.29710e-13	         11.031  pmc       
      R(18O) CO2(aq)      	 2.07916e-03	         36.884  permil    
      R(18O) HCO3-        	 1.99519e-03	        -4.9901  permil    
      R(13C) HCO3-        	 1.11549e-02	        -2.2611  permil    
-     R(14C) HCO3-        	 1.31975e-13	         11.223  pmc       
+     R(14C) HCO3-        	 1.31976e-13	         11.224  pmc       
      R(18O) CO3-2        	 1.99519e-03	        -4.9901  permil    
      R(13C) CO3-2        	 1.11389e-02	        -3.6929  permil    
-     R(14C) CO3-2        	 1.31597e-13	         11.191  pmc       
+     R(14C) CO3-2        	 1.31598e-13	         11.191  pmc       
      R(18O) Calcite      	 2.05264e-03	         23.656  permil    
      R(13C) Calcite      	 1.11770e-02	       -0.28493  permil    
-     R(14C) Calcite      	 1.32499e-13	         11.268  pmc       
+     R(14C) Calcite      	 1.32500e-13	         11.268  pmc       
 
 --------------------------------Isotope Alphas---------------------------------
 
@@ -42193,12 +42183,12 @@ Calcite                                     2.51e-02
 
 Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
 Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
-Alpha 18O O2(aq)/H2O(l)                           1   -2.2371e-09             0
+Alpha 18O O2(aq)/H2O(l)                           1   -2.2536e-09             0
 Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
 Alpha 18O HCO3-/H2O(l)                            1   -3.6637e-12             0
 Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
 Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1   -1.6366e-09             0
+Alpha 18O CO3-2/H2O(l)                            1   -1.6487e-09             0
 Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
 Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
 Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
@@ -42218,14 +42208,14 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.989      Charge balance
-                                       pe  =  11.330      Adjusted to redox equilibrium
+                                       pe  =  11.196      Adjusted to redox equilibrium
                         Activity of water  =   0.998
                  Ionic strength (mol/kgw)  =   7.138e-03
                        Mass of water (kg)  =   9.971e-01
                  Total alkalinity (eq/kg)  =   4.902e-03
                        Total CO2 (mol/kg)  =   5.840e-03
                          Temperature (°C)  =  25.00
-                  Electrical balance (eq)  =   1.821e-13
+                  Electrical balance (eq)  =   3.126e-13
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
                                Iterations  =   2
                                   Total H  = 1.110126e+02
@@ -42240,24 +42230,24 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
    OH-             1.063e-07   9.713e-08    -6.973    -7.013    -0.039     (0)  
    H2O             5.556e+01   9.980e-01     1.745    -0.001     0.000     18.07
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -125.154  -125.154     0.001     (0)  
+   CH4             0.000e+00   0.000e+00  -124.079  -124.079     0.001     (0)  
 C(4)          5.840e-03
    HCO3-           4.704e-03   4.303e-03    -2.328    -2.366    -0.039     (0)  
    CO2             9.958e-04   9.974e-04    -3.002    -3.001     0.001     (0)  
    CaHCO3+         9.932e-05   9.111e-05    -4.003    -4.040    -0.037     (0)  
    HCO2[18O]-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    HC[18O]O2-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
+   HCO[18O]O-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    CaCO3           5.461e-06   5.470e-06    -5.263    -5.262     0.001     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CO3-2           2.801e-06   1.962e-06    -5.553    -5.707    -0.155     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
+   HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HCO[18O]2-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HC[18O]2O-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
-   HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    CO2[18O]-2      1.677e-08   1.175e-08    -7.776    -7.930    -0.155     (0)  
 Ca            2.451e-03
    Ca+2            2.345e-03   1.659e-03    -2.630    -2.780    -0.150     (0)  
@@ -42265,81 +42255,81 @@ Ca            2.451e-03
    CaCO3           5.461e-06   5.470e-06    -5.263    -5.262     0.001     (0)  
    CaH[13C]O3+     1.108e-06   1.016e-06    -5.955    -5.993    -0.037     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    Ca[13C]O3       6.083e-08   6.093e-08    -7.216    -7.215     0.001     (0)  
    CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-H(0)          3.267e-40
-   H2              1.634e-40   1.636e-40   -39.787   -39.786     0.001     (0)  
-O(0)          3.108e-13
-   O2              1.548e-13   1.551e-13   -12.810   -12.810     0.001     (0)  
-   O[18O]          6.177e-16   6.187e-16   -15.209   -15.209     0.001     (0)  
+H(0)          6.067e-40
+   H2              3.033e-40   3.038e-40   -39.518   -39.517     0.001     (0)  
+O(0)          9.016e-14
+   O2              4.490e-14   4.498e-14   -13.348   -13.347     0.001     (0)  
+   O[18O]          1.792e-16   1.795e-16   -15.747   -15.746     0.001     (0)  
 [13C](-4)     0.000e+00
-   [13C]H4         0.000e+00   0.000e+00  -127.111  -127.110     0.001     (0)  
+   [13C]H4         0.000e+00   0.000e+00  -126.036  -126.035     0.001     (0)  
 [13C](4)      6.505e-05
    H[13C]O3-       5.247e-05   4.800e-05    -4.280    -4.319    -0.039     (0)  
    [13C]O2         1.101e-05   1.103e-05    -4.958    -4.957     0.001     (0)  
    CaH[13C]O3+     1.108e-06   1.016e-06    -5.955    -5.993    -0.037     (0)  
    H[13C]O2[18O]-   1.047e-07   9.577e-08    -6.980    -7.019    -0.039     (0)  
-   H[13C]O[18O]O-   1.047e-07   9.577e-08    -6.980    -7.019    -0.039     (0)  
    H[13C][18O]O2-   1.047e-07   9.577e-08    -6.980    -7.019    -0.039     (0)  
+   H[13C]O[18O]O-   1.047e-07   9.577e-08    -6.980    -7.019    -0.039     (0)  
    Ca[13C]O3       6.083e-08   6.093e-08    -7.216    -7.215     0.001     (0)  
    [13C]O[18O]     4.579e-08   4.587e-08    -7.339    -7.338     0.001     (0)  
    [13C]O3-2       3.120e-08   2.186e-08    -7.506    -7.660    -0.155     (0)  
-   CaH[13C]O2[18O]+   2.211e-09   2.028e-09    -8.655    -8.693    -0.037     (0)  
    CaH[13C]O[18O]O+   2.211e-09   2.028e-09    -8.655    -8.693    -0.037     (0)  
    CaH[13C][18O]O2+   2.211e-09   2.028e-09    -8.655    -8.693    -0.037     (0)  
+   CaH[13C]O2[18O]+   2.211e-09   2.028e-09    -8.655    -8.693    -0.037     (0)  
    Ca[13C]O2[18O]   3.641e-10   3.647e-10    -9.439    -9.438     0.001     (0)  
-   H[13C]O[18O]2-   2.089e-10   1.911e-10    -9.680    -9.719    -0.039     (0)  
-   H[13C][18O]2O-   2.089e-10   1.911e-10    -9.680    -9.719    -0.039     (0)  
    H[13C][18O]O[18O]-   2.089e-10   1.911e-10    -9.680    -9.719    -0.039     (0)  
+   H[13C][18O]2O-   2.089e-10   1.911e-10    -9.680    -9.719    -0.039     (0)  
+   H[13C]O[18O]2-   2.089e-10   1.911e-10    -9.680    -9.719    -0.039     (0)  
    [13C]O2[18O]-2   1.868e-10   1.308e-10    -9.729    -9.883    -0.155     (0)  
 [14C](-4)     0.000e+00
-   [14C]H4         0.000e+00   0.000e+00  -138.041  -138.041     0.001     (0)  
+   [14C]H4         0.000e+00   0.000e+00  -136.966  -136.966     0.001     (0)  
 [14C](4)      7.685e-16
    H[14C]O3-       6.208e-16   5.679e-16   -15.207   -15.246    -0.039     (0)  
    [14C]O2         1.292e-16   1.294e-16   -15.889   -15.888     0.001     (0)  
    CaH[14C]O3+     1.311e-17   1.202e-17   -16.882   -16.920    -0.037     (0)  
-   H[14C]O2[18O]-   1.239e-18   1.133e-18   -17.907   -17.946    -0.039     (0)  
-   H[14C]O[18O]O-   1.239e-18   1.133e-18   -17.907   -17.946    -0.039     (0)  
    H[14C][18O]O2-   1.239e-18   1.133e-18   -17.907   -17.946    -0.039     (0)  
+   H[14C]O[18O]O-   1.239e-18   1.133e-18   -17.907   -17.946    -0.039     (0)  
+   H[14C]O2[18O]-   1.239e-18   1.133e-18   -17.907   -17.946    -0.039     (0)  
    Ca[14C]O3       7.186e-19   7.198e-19   -18.144   -18.143     0.001     (0)  
    [14C]O[18O]     5.371e-19   5.380e-19   -18.270   -18.269     0.001     (0)  
    [14C]O3-2       3.686e-19   2.582e-19   -18.433   -18.588    -0.155     (0)  
    CaH[14C]O2[18O]+   2.615e-20   2.399e-20   -19.582   -19.620    -0.037     (0)  
-   CaH[14C]O[18O]O+   2.615e-20   2.399e-20   -19.582   -19.620    -0.037     (0)  
    CaH[14C][18O]O2+   2.615e-20   2.399e-20   -19.582   -19.620    -0.037     (0)  
+   CaH[14C]O[18O]O+   2.615e-20   2.399e-20   -19.582   -19.620    -0.037     (0)  
    Ca[14C]O2[18O]   4.301e-21   4.308e-21   -20.366   -20.366     0.001     (0)  
+   H[14C][18O]O[18O]-   2.471e-21   2.261e-21   -20.607   -20.646    -0.039     (0)  
    H[14C]O[18O]2-   2.471e-21   2.261e-21   -20.607   -20.646    -0.039     (0)  
    H[14C][18O]2O-   2.471e-21   2.261e-21   -20.607   -20.646    -0.039     (0)  
-   H[14C][18O]O[18O]-   2.471e-21   2.261e-21   -20.607   -20.646    -0.039     (0)  
    [14C]O2[18O]-2   2.206e-21   1.546e-21   -20.656   -20.811    -0.155     (0)  
 [18O](-2)     1.109e-01
    H2[18O]         1.108e-01   1.991e-03    -0.955    -2.701    -1.746     (0)  
    HCO2[18O]-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    HC[18O]O2-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
+   HCO[18O]O-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-[18O](0)      6.189e-16
-   O[18O]          6.177e-16   6.187e-16   -15.209   -15.209     0.001     (0)  
-   [18O]2          6.162e-19   6.172e-19   -18.210   -18.210     0.001     (0)  
+   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+[18O](0)      1.795e-16
+   O[18O]          1.792e-16   1.795e-16   -15.747   -15.746     0.001     (0)  
+   [18O]2          1.787e-19   1.790e-19   -18.748   -18.747     0.001     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
   [13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
-  [13C]H4(g)     -124.25   -127.11   -2.86  [13C]H4
+  [13C]H4(g)     -123.17   -126.03   -2.86  [13C]H4
   [13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
   [13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
   [14C][18O]2(g)  -19.78    -21.29   -1.50  [14C][18O]2
-  [14C]H4(g)     -135.18   -138.04   -2.86  [14C]H4
+  [14C]H4(g)     -134.11   -136.97   -2.86  [14C]H4
   [14C]O2(g)      -14.42    -15.89   -1.47  [14C]O2
   [14C]O[18O](g)  -16.80    -18.59   -1.79  [14C]O[18O]
-  [18O]2(g)       -15.92    -18.21   -2.29  [18O]2
+  [18O]2(g)       -16.46    -18.75   -2.29  [18O]2
   C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
   Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
   Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
@@ -42353,14 +42343,14 @@ O(0)          3.108e-13
   CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
   CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
   Calcite          -0.01     -8.49   -8.48  CaCO3
-  CH4(g)         -122.29   -125.15   -2.86  CH4
+  CH4(g)         -121.22   -124.08   -2.86  CH4
   CO2(g)           -1.53     -3.00   -1.47  CO2
   CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-  H2(g)           -36.64    -39.79   -3.15  H2
+  H2(g)           -36.37    -39.52   -3.15  H2
   H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
   H2O(g)           -1.51     -0.00    1.51  H2O
-  O2(g)            -9.92    -12.81   -2.89  O2
-  O[18O](g)       -12.62    -15.51   -2.89  O[18O]
+  O2(g)           -10.45    -13.35   -2.89  O2
+  O[18O](g)       -13.15    -16.05   -2.89  O[18O]
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -42424,7 +42414,7 @@ Calcite                                     2.56e-02
 
      R(18O)              	 1.99520e-03	        -4.9885  permil    
      R(13C)              	 1.11388e-02	        -3.6992  permil    
-     R(14C)              	 1.29492e-13	         11.012  pmc       
+     R(14C)              	 1.29493e-13	         11.012  pmc       
      R(18O) H2O(l)       	 1.99519e-03	          -4.99  permil    
      R(18O) OH-          	 1.92123e-03	        -41.877  permil    
      R(18O) H3O+         	 2.04133e-03	         18.018  permil    
@@ -42434,13 +42424,13 @@ Calcite                                     2.56e-02
      R(18O) CO2(aq)      	 2.07916e-03	         36.884  permil    
      R(18O) HCO3-        	 1.99519e-03	          -4.99  permil    
      R(13C) HCO3-        	 1.11553e-02	        -2.2237  permil    
-     R(14C) HCO3-        	 1.29874e-13	         11.045  pmc       
+     R(14C) HCO3-        	 1.29875e-13	         11.045  pmc       
      R(18O) CO3-2        	 1.99519e-03	          -4.99  permil    
      R(13C) CO3-2        	 1.11393e-02	        -3.6556  permil    
-     R(14C) CO3-2        	 1.29502e-13	         11.013  pmc       
+     R(14C) CO3-2        	 1.29503e-13	         11.013  pmc       
      R(18O) Calcite      	 2.05264e-03	         23.656  permil    
      R(13C) Calcite      	 1.11774e-02	       -0.24743  permil    
-     R(14C) Calcite      	 1.30389e-13	         11.089  pmc       
+     R(14C) Calcite      	 1.30390e-13	         11.089  pmc       
 
 --------------------------------Isotope Alphas---------------------------------
 
@@ -42450,12 +42440,12 @@ Calcite                                     2.56e-02
 
 Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
 Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
-Alpha 18O O2(aq)/H2O(l)                           1   -2.2421e-09             0
+Alpha 18O O2(aq)/H2O(l)                           1   -2.2582e-09             0
 Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1    2.2204e-13             0
+Alpha 18O HCO3-/H2O(l)                            1   -4.3299e-12             0
 Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
 Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1   -1.7139e-09             0
+Alpha 18O CO3-2/H2O(l)                            1   -1.7258e-09             0
 Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
 Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
 Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
@@ -42475,14 +42465,14 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.989      Charge balance
-                                       pe  =  11.338      Adjusted to redox equilibrium
+                                       pe  =  11.199      Adjusted to redox equilibrium
                         Activity of water  =   0.998
                  Ionic strength (mol/kgw)  =   7.138e-03
                        Mass of water (kg)  =   9.971e-01
                  Total alkalinity (eq/kg)  =   4.902e-03
                        Total CO2 (mol/kg)  =   5.840e-03
                          Temperature (°C)  =  25.00
-                  Electrical balance (eq)  =   1.821e-13
+                  Electrical balance (eq)  =   3.126e-13
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
                                Iterations  =   2
                                   Total H  = 1.110126e+02
@@ -42497,14 +42487,14 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
    OH-             1.063e-07   9.713e-08    -6.973    -7.013    -0.039     (0)  
    H2O             5.556e+01   9.980e-01     1.745    -0.001     0.000     18.07
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -125.218  -125.218     0.001     (0)  
+   CH4             0.000e+00   0.000e+00  -124.103  -124.102     0.001     (0)  
 C(4)          5.840e-03
    HCO3-           4.704e-03   4.303e-03    -2.328    -2.366    -0.039     (0)  
    CO2             9.958e-04   9.974e-04    -3.002    -3.001     0.001     (0)  
    CaHCO3+         9.932e-05   9.111e-05    -4.003    -4.040    -0.037     (0)  
-   HCO2[18O]-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    HC[18O]O2-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
+   HCO[18O]O-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
+   HCO2[18O]-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    CaCO3           5.461e-06   5.470e-06    -5.263    -5.262     0.001     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CO3-2           2.801e-06   1.962e-06    -5.553    -5.707    -0.155     (0)  
@@ -42512,9 +42502,9 @@ C(4)          5.840e-03
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
+   HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HCO[18O]2-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HC[18O]2O-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
-   HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    CO2[18O]-2      1.677e-08   1.175e-08    -7.776    -7.930    -0.155     (0)  
 Ca            2.451e-03
    Ca+2            2.345e-03   1.659e-03    -2.630    -2.780    -0.150     (0)  
@@ -42522,50 +42512,50 @@ Ca            2.451e-03
    CaCO3           5.461e-06   5.470e-06    -5.263    -5.262     0.001     (0)  
    CaH[13C]O3+     1.108e-06   1.016e-06    -5.955    -5.993    -0.037     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    Ca[13C]O3       6.083e-08   6.093e-08    -7.216    -7.215     0.001     (0)  
    CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-H(0)          3.149e-40
-   H2              1.575e-40   1.577e-40   -39.803   -39.802     0.001     (0)  
-O(0)          3.346e-13
-   O2              1.666e-13   1.669e-13   -12.778   -12.778     0.001     (0)  
-   O[18O]          6.649e-16   6.660e-16   -15.177   -15.177     0.001     (0)  
+H(0)          5.985e-40
+   H2              2.992e-40   2.997e-40   -39.524   -39.523     0.001     (0)  
+O(0)          9.265e-14
+   O2              4.614e-14   4.622e-14   -13.336   -13.335     0.001     (0)  
+   O[18O]          1.841e-16   1.844e-16   -15.735   -15.734     0.001     (0)  
 [13C](-4)     0.000e+00
-   [13C]H4         0.000e+00   0.000e+00  -127.174  -127.174     0.001     (0)  
+   [13C]H4         0.000e+00   0.000e+00  -126.059  -126.058     0.001     (0)  
 [13C](4)      6.505e-05
    H[13C]O3-       5.247e-05   4.800e-05    -4.280    -4.319    -0.039     (0)  
    [13C]O2         1.101e-05   1.103e-05    -4.958    -4.957     0.001     (0)  
    CaH[13C]O3+     1.108e-06   1.016e-06    -5.955    -5.993    -0.037     (0)  
-   H[13C]O2[18O]-   1.047e-07   9.577e-08    -6.980    -7.019    -0.039     (0)  
-   H[13C]O[18O]O-   1.047e-07   9.577e-08    -6.980    -7.019    -0.039     (0)  
    H[13C][18O]O2-   1.047e-07   9.577e-08    -6.980    -7.019    -0.039     (0)  
+   H[13C]O[18O]O-   1.047e-07   9.577e-08    -6.980    -7.019    -0.039     (0)  
+   H[13C]O2[18O]-   1.047e-07   9.577e-08    -6.980    -7.019    -0.039     (0)  
    Ca[13C]O3       6.083e-08   6.093e-08    -7.216    -7.215     0.001     (0)  
    [13C]O[18O]     4.579e-08   4.587e-08    -7.339    -7.338     0.001     (0)  
    [13C]O3-2       3.120e-08   2.186e-08    -7.506    -7.660    -0.155     (0)  
+   CaH[13C][18O]O2+   2.211e-09   2.028e-09    -8.655    -8.693    -0.037     (0)  
    CaH[13C]O2[18O]+   2.211e-09   2.028e-09    -8.655    -8.693    -0.037     (0)  
    CaH[13C]O[18O]O+   2.211e-09   2.028e-09    -8.655    -8.693    -0.037     (0)  
-   CaH[13C][18O]O2+   2.211e-09   2.028e-09    -8.655    -8.693    -0.037     (0)  
    Ca[13C]O2[18O]   3.641e-10   3.647e-10    -9.439    -9.438     0.001     (0)  
-   H[13C]O[18O]2-   2.089e-10   1.911e-10    -9.680    -9.719    -0.039     (0)  
-   H[13C][18O]2O-   2.089e-10   1.911e-10    -9.680    -9.719    -0.039     (0)  
    H[13C][18O]O[18O]-   2.089e-10   1.911e-10    -9.680    -9.719    -0.039     (0)  
+   H[13C][18O]2O-   2.089e-10   1.911e-10    -9.680    -9.719    -0.039     (0)  
+   H[13C]O[18O]2-   2.089e-10   1.911e-10    -9.680    -9.719    -0.039     (0)  
    [13C]O2[18O]-2   1.868e-10   1.308e-10    -9.729    -9.883    -0.155     (0)  
 [14C](-4)     0.000e+00
-   [14C]H4         0.000e+00   0.000e+00  -138.112  -138.112     0.001     (0)  
+   [14C]H4         0.000e+00   0.000e+00  -136.997  -136.996     0.001     (0)  
 [14C](4)      7.562e-16
    H[14C]O3-       6.109e-16   5.589e-16   -15.214   -15.253    -0.039     (0)  
    [14C]O2         1.271e-16   1.273e-16   -15.896   -15.895     0.001     (0)  
    CaH[14C]O3+     1.290e-17   1.183e-17   -16.889   -16.927    -0.037     (0)  
-   H[14C]O2[18O]-   1.219e-18   1.115e-18   -17.914   -17.953    -0.039     (0)  
-   H[14C]O[18O]O-   1.219e-18   1.115e-18   -17.914   -17.953    -0.039     (0)  
    H[14C][18O]O2-   1.219e-18   1.115e-18   -17.914   -17.953    -0.039     (0)  
+   H[14C]O[18O]O-   1.219e-18   1.115e-18   -17.914   -17.953    -0.039     (0)  
+   H[14C]O2[18O]-   1.219e-18   1.115e-18   -17.914   -17.953    -0.039     (0)  
    Ca[14C]O3       7.072e-19   7.083e-19   -18.150   -18.150     0.001     (0)  
    [14C]O[18O]     5.286e-19   5.294e-19   -18.277   -18.276     0.001     (0)  
    [14C]O3-2       3.628e-19   2.541e-19   -18.440   -18.595    -0.155     (0)  
    CaH[14C]O2[18O]+   2.574e-20   2.361e-20   -19.589   -19.627    -0.037     (0)  
-   CaH[14C]O[18O]O+   2.574e-20   2.361e-20   -19.589   -19.627    -0.037     (0)  
    CaH[14C][18O]O2+   2.574e-20   2.361e-20   -19.589   -19.627    -0.037     (0)  
+   CaH[14C]O[18O]O+   2.574e-20   2.361e-20   -19.589   -19.627    -0.037     (0)  
    Ca[14C]O2[18O]   4.233e-21   4.240e-21   -20.373   -20.373     0.001     (0)  
    H[14C]O[18O]2-   2.432e-21   2.225e-21   -20.614   -20.653    -0.039     (0)  
    H[14C][18O]2O-   2.432e-21   2.225e-21   -20.614   -20.653    -0.039     (0)  
@@ -42574,29 +42564,29 @@ O(0)          3.346e-13
 [18O](-2)     1.109e-01
    H2[18O]         1.108e-01   1.991e-03    -0.955    -2.701    -1.746     (0)  
    HCO2[18O]-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    HC[18O]O2-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
+   HCO[18O]O-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-[18O](0)      6.662e-16
-   O[18O]          6.649e-16   6.660e-16   -15.177   -15.177     0.001     (0)  
-   [18O]2          6.633e-19   6.644e-19   -18.178   -18.178     0.001     (0)  
+[18O](0)      1.845e-16
+   O[18O]          1.841e-16   1.844e-16   -15.735   -15.734     0.001     (0)  
+   [18O]2          1.837e-19   1.840e-19   -18.736   -18.735     0.001     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
   [13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
-  [13C]H4(g)     -124.31   -127.17   -2.86  [13C]H4
+  [13C]H4(g)     -123.20   -126.06   -2.86  [13C]H4
   [13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
   [13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
   [14C][18O]2(g)  -19.79    -21.30   -1.50  [14C][18O]2
-  [14C]H4(g)     -135.25   -138.11   -2.86  [14C]H4
+  [14C]H4(g)     -134.14   -137.00   -2.86  [14C]H4
   [14C]O2(g)      -14.43    -15.90   -1.47  [14C]O2
   [14C]O[18O](g)  -16.81    -18.60   -1.79  [14C]O[18O]
-  [18O]2(g)       -15.89    -18.18   -2.29  [18O]2
+  [18O]2(g)       -16.44    -18.74   -2.29  [18O]2
   C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
   Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
   Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
@@ -42610,14 +42600,14 @@ O(0)          3.346e-13
   CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
   CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
   Calcite          -0.01     -8.49   -8.48  CaCO3
-  CH4(g)         -122.36   -125.22   -2.86  CH4
+  CH4(g)         -121.24   -124.10   -2.86  CH4
   CO2(g)           -1.53     -3.00   -1.47  CO2
   CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-  H2(g)           -36.65    -39.80   -3.15  H2
+  H2(g)           -36.37    -39.52   -3.15  H2
   H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
   H2O(g)           -1.51     -0.00    1.51  H2O
-  O2(g)            -9.89    -12.78   -2.89  O2
-  O[18O](g)       -12.59    -15.48   -2.89  O[18O]
+  O2(g)           -10.44    -13.34   -2.89  O2
+  O[18O](g)       -13.14    -16.04   -2.89  O[18O]
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -42681,23 +42671,23 @@ Calcite                                     2.61e-02
 
      R(18O)              	 1.99520e-03	        -4.9883  permil    
      R(13C)              	 1.11392e-02	         -3.663  permil    
-     R(14C)              	 1.27462e-13	          10.84  pmc       
+     R(14C)              	 1.27463e-13	          10.84  pmc       
      R(18O) H2O(l)       	 1.99519e-03	        -4.9898  permil    
      R(18O) OH-          	 1.92123e-03	        -41.877  permil    
      R(18O) H3O+         	 2.04133e-03	         18.018  permil    
      R(18O) O2(aq)       	 1.99519e-03	        -4.9898  permil    
      R(13C) CO2(aq)      	 1.10595e-02	        -10.793  permil    
-     R(14C) CO2(aq)      	 1.25643e-13	         10.685  pmc       
+     R(14C) CO2(aq)      	 1.25644e-13	         10.685  pmc       
      R(18O) CO2(aq)      	 2.07916e-03	         36.884  permil    
      R(18O) HCO3-        	 1.99519e-03	        -4.9898  permil    
      R(13C) HCO3-        	 1.11557e-02	        -2.1874  permil    
-     R(14C) HCO3-        	 1.27839e-13	         10.872  pmc       
+     R(14C) HCO3-        	 1.27840e-13	         10.872  pmc       
      R(18O) CO3-2        	 1.99519e-03	        -4.9898  permil    
      R(13C) CO3-2        	 1.11397e-02	        -3.6194  permil    
-     R(14C) CO3-2        	 1.27472e-13	         10.841  pmc       
+     R(14C) CO3-2        	 1.27473e-13	         10.841  pmc       
      R(18O) Calcite      	 2.05264e-03	         23.657  permil    
      R(13C) Calcite      	 1.11778e-02	        -0.2111  permil    
-     R(14C) Calcite      	 1.28346e-13	         10.915  pmc       
+     R(14C) Calcite      	 1.28347e-13	         10.915  pmc       
 
 --------------------------------Isotope Alphas---------------------------------
 
@@ -42707,12 +42697,12 @@ Calcite                                     2.61e-02
 
 Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
 Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
-Alpha 18O O2(aq)/H2O(l)                           1   -2.2623e-09             0
+Alpha 18O O2(aq)/H2O(l)                           1   -2.2475e-09             0
 Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1   -4.5519e-12             0
+Alpha 18O HCO3-/H2O(l)                            1   -6.1062e-12             0
 Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
 Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1   -1.7748e-09             0
+Alpha 18O CO3-2/H2O(l)                            1   -1.7224e-09             0
 Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
 Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
 Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
@@ -42732,14 +42722,14 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.989      Charge balance
-                                       pe  =  11.339      Adjusted to redox equilibrium
+                                       pe  =  11.183      Adjusted to redox equilibrium
                         Activity of water  =   0.998
                  Ionic strength (mol/kgw)  =   7.138e-03
                        Mass of water (kg)  =   9.971e-01
                  Total alkalinity (eq/kg)  =   4.902e-03
                        Total CO2 (mol/kg)  =   5.840e-03
                          Temperature (°C)  =  25.00
-                  Electrical balance (eq)  =   1.821e-13
+                  Electrical balance (eq)  =   3.126e-13
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
                                Iterations  =   2
                                   Total H  = 1.110126e+02
@@ -42754,24 +42744,24 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
    OH-             1.063e-07   9.713e-08    -6.973    -7.013    -0.039     (0)  
    H2O             5.556e+01   9.980e-01     1.745    -0.001     0.000     18.07
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -125.222  -125.222     0.001     (0)  
+   CH4             0.000e+00   0.000e+00  -123.976  -123.976     0.001     (0)  
 C(4)          5.840e-03
    HCO3-           4.704e-03   4.303e-03    -2.328    -2.366    -0.039     (0)  
    CO2             9.958e-04   9.974e-04    -3.002    -3.001     0.001     (0)  
    CaHCO3+         9.932e-05   9.111e-05    -4.003    -4.040    -0.037     (0)  
-   HCO2[18O]-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    HCO[18O]O-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
+   HCO2[18O]-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    HC[18O]O2-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    CaCO3           5.461e-06   5.470e-06    -5.263    -5.262     0.001     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CO3-2           2.801e-06   1.962e-06    -5.553    -5.707    -0.155     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
+   HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HCO[18O]2-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HC[18O]2O-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
-   HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    CO2[18O]-2      1.677e-08   1.175e-08    -7.776    -7.930    -0.155     (0)  
 Ca            2.451e-03
    Ca+2            2.345e-03   1.659e-03    -2.630    -2.780    -0.150     (0)  
@@ -42779,23 +42769,23 @@ Ca            2.451e-03
    CaCO3           5.461e-06   5.470e-06    -5.263    -5.262     0.001     (0)  
    CaH[13C]O3+     1.108e-06   1.016e-06    -5.955    -5.993    -0.037     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    Ca[13C]O3       6.083e-08   6.093e-08    -7.216    -7.215     0.001     (0)  
    CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-H(0)          3.142e-40
-   H2              1.571e-40   1.574e-40   -39.804   -39.803     0.001     (0)  
-O(0)          3.361e-13
-   O2              1.674e-13   1.677e-13   -12.776   -12.776     0.001     (0)  
-   O[18O]          6.680e-16   6.691e-16   -15.175   -15.175     0.001     (0)  
+H(0)          6.437e-40
+   H2              3.219e-40   3.224e-40   -39.492   -39.492     0.001     (0)  
+O(0)          8.008e-14
+   O2              3.988e-14   3.995e-14   -13.399   -13.399     0.001     (0)  
+   O[18O]          1.591e-16   1.594e-16   -15.798   -15.798     0.001     (0)  
 [13C](-4)     0.000e+00
-   [13C]H4         0.000e+00   0.000e+00  -127.179  -127.178     0.001     (0)  
+   [13C]H4         0.000e+00   0.000e+00  -125.932  -125.932     0.001     (0)  
 [13C](4)      6.505e-05
    H[13C]O3-       5.247e-05   4.800e-05    -4.280    -4.319    -0.039     (0)  
    [13C]O2         1.101e-05   1.103e-05    -4.958    -4.957     0.001     (0)  
    CaH[13C]O3+     1.108e-06   1.016e-06    -5.955    -5.993    -0.037     (0)  
-   H[13C]O2[18O]-   1.047e-07   9.578e-08    -6.980    -7.019    -0.039     (0)  
    H[13C]O[18O]O-   1.047e-07   9.578e-08    -6.980    -7.019    -0.039     (0)  
+   H[13C]O2[18O]-   1.047e-07   9.578e-08    -6.980    -7.019    -0.039     (0)  
    H[13C][18O]O2-   1.047e-07   9.578e-08    -6.980    -7.019    -0.039     (0)  
    Ca[13C]O3       6.083e-08   6.093e-08    -7.216    -7.215     0.001     (0)  
    [13C]O[18O]     4.580e-08   4.587e-08    -7.339    -7.338     0.001     (0)  
@@ -42804,56 +42794,56 @@ O(0)          3.361e-13
    CaH[13C]O[18O]O+   2.211e-09   2.028e-09    -8.655    -8.693    -0.037     (0)  
    CaH[13C][18O]O2+   2.211e-09   2.028e-09    -8.655    -8.693    -0.037     (0)  
    Ca[13C]O2[18O]   3.641e-10   3.647e-10    -9.439    -9.438     0.001     (0)  
-   H[13C]O[18O]2-   2.089e-10   1.911e-10    -9.680    -9.719    -0.039     (0)  
-   H[13C][18O]2O-   2.089e-10   1.911e-10    -9.680    -9.719    -0.039     (0)  
    H[13C][18O]O[18O]-   2.089e-10   1.911e-10    -9.680    -9.719    -0.039     (0)  
+   H[13C][18O]2O-   2.089e-10   1.911e-10    -9.680    -9.719    -0.039     (0)  
+   H[13C]O[18O]2-   2.089e-10   1.911e-10    -9.680    -9.719    -0.039     (0)  
    [13C]O2[18O]-2   1.868e-10   1.308e-10    -9.729    -9.883    -0.155     (0)  
 [14C](-4)     0.000e+00
-   [14C]H4         0.000e+00   0.000e+00  -138.123  -138.122     0.001     (0)  
+   [14C]H4         0.000e+00   0.000e+00  -136.877  -136.876     0.001     (0)  
 [14C](4)      7.444e-16
    H[14C]O3-       6.013e-16   5.501e-16   -15.221   -15.260    -0.039     (0)  
    [14C]O2         1.251e-16   1.253e-16   -15.903   -15.902     0.001     (0)  
    CaH[14C]O3+     1.270e-17   1.165e-17   -16.896   -16.934    -0.037     (0)  
-   H[14C]O2[18O]-   1.200e-18   1.098e-18   -17.921   -17.960    -0.039     (0)  
-   H[14C]O[18O]O-   1.200e-18   1.098e-18   -17.921   -17.960    -0.039     (0)  
    H[14C][18O]O2-   1.200e-18   1.098e-18   -17.921   -17.960    -0.039     (0)  
+   H[14C]O[18O]O-   1.200e-18   1.098e-18   -17.921   -17.960    -0.039     (0)  
+   H[14C]O2[18O]-   1.200e-18   1.098e-18   -17.921   -17.960    -0.039     (0)  
    Ca[14C]O3       6.961e-19   6.972e-19   -18.157   -18.157     0.001     (0)  
    [14C]O[18O]     5.203e-19   5.211e-19   -18.284   -18.283     0.001     (0)  
    [14C]O3-2       3.571e-19   2.501e-19   -18.447   -18.602    -0.155     (0)  
    CaH[14C]O2[18O]+   2.533e-20   2.324e-20   -19.596   -19.634    -0.037     (0)  
-   CaH[14C]O[18O]O+   2.533e-20   2.324e-20   -19.596   -19.634    -0.037     (0)  
    CaH[14C][18O]O2+   2.533e-20   2.324e-20   -19.596   -19.634    -0.037     (0)  
+   CaH[14C]O[18O]O+   2.533e-20   2.324e-20   -19.596   -19.634    -0.037     (0)  
    Ca[14C]O2[18O]   4.166e-21   4.173e-21   -20.380   -20.380     0.001     (0)  
-   H[14C]O[18O]2-   2.394e-21   2.190e-21   -20.621   -20.660    -0.039     (0)  
    H[14C][18O]2O-   2.394e-21   2.190e-21   -20.621   -20.660    -0.039     (0)  
    H[14C][18O]O[18O]-   2.394e-21   2.190e-21   -20.621   -20.660    -0.039     (0)  
+   H[14C]O[18O]2-   2.394e-21   2.190e-21   -20.621   -20.660    -0.039     (0)  
    [14C]O2[18O]-2   2.137e-21   1.497e-21   -20.670   -20.825    -0.155     (0)  
 [18O](-2)     1.109e-01
    H2[18O]         1.108e-01   1.991e-03    -0.955    -2.701    -1.746     (0)  
    HCO2[18O]-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    HC[18O]O2-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
+   HCO[18O]O-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-[18O](0)      6.693e-16
-   O[18O]          6.680e-16   6.691e-16   -15.175   -15.175     0.001     (0)  
-   [18O]2          6.664e-19   6.675e-19   -18.176   -18.176     0.001     (0)  
+   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+[18O](0)      1.595e-16
+   O[18O]          1.591e-16   1.594e-16   -15.798   -15.798     0.001     (0)  
+   [18O]2          1.588e-19   1.590e-19   -18.799   -18.799     0.001     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
   [13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
-  [13C]H4(g)     -124.32   -127.18   -2.86  [13C]H4
+  [13C]H4(g)     -123.07   -125.93   -2.86  [13C]H4
   [13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
   [13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
   [14C][18O]2(g)  -19.80    -21.30   -1.50  [14C][18O]2
-  [14C]H4(g)     -135.26   -138.12   -2.86  [14C]H4
+  [14C]H4(g)     -134.02   -136.88   -2.86  [14C]H4
   [14C]O2(g)      -14.43    -15.90   -1.47  [14C]O2
   [14C]O[18O](g)  -16.81    -18.60   -1.79  [14C]O[18O]
-  [18O]2(g)       -15.89    -18.18   -2.29  [18O]2
+  [18O]2(g)       -16.51    -18.80   -2.29  [18O]2
   C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
   Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
   Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
@@ -42867,14 +42857,14 @@ O(0)          3.361e-13
   CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
   CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
   Calcite          -0.01     -8.49   -8.48  CaCO3
-  CH4(g)         -122.36   -125.22   -2.86  CH4
+  CH4(g)         -121.12   -123.98   -2.86  CH4
   CO2(g)           -1.53     -3.00   -1.47  CO2
   CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-  H2(g)           -36.65    -39.80   -3.15  H2
+  H2(g)           -36.34    -39.49   -3.15  H2
   H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
   H2O(g)           -1.51     -0.00    1.51  H2O
-  O2(g)            -9.88    -12.78   -2.89  O2
-  O[18O](g)       -12.58    -15.48   -2.89  O[18O]
+  O2(g)           -10.51    -13.40   -2.89  O2
+  O[18O](g)       -13.21    -16.10   -2.89  O[18O]
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -42930,7 +42920,7 @@ Calcite                                     2.66e-02
                            Ca[14C]O3(s)     3.30e-15     1.14e-17     1.24e-13
                       Ca[14C]O2[18O](s)     2.03e-17     7.01e-20     7.65e-16
                       Ca[14C]O[18O]2(s)     4.17e-20     1.44e-22     1.57e-18
-                       Ca[14C][18O]3(s)     2.85e-23     9.84e-26     1.07e-21
+                       Ca[14C][18O]3(s)     2.85e-23     9.85e-26     1.07e-21
 
 --------------------------------Isotope Ratios---------------------------------
 
@@ -42944,17 +42934,17 @@ Calcite                                     2.66e-02
      R(18O) H3O+         	 2.04133e-03	         18.018  permil    
      R(18O) O2(aq)       	 1.99519e-03	        -4.9897  permil    
      R(13C) CO2(aq)      	 1.10599e-02	        -10.759  permil    
-     R(14C) CO2(aq)      	 1.23704e-13	          10.52  pmc       
+     R(14C) CO2(aq)      	 1.23705e-13	          10.52  pmc       
      R(18O) CO2(aq)      	 2.07916e-03	         36.884  permil    
      R(18O) HCO3-        	 1.99519e-03	        -4.9897  permil    
      R(13C) HCO3-        	 1.11561e-02	        -2.1523  permil    
-     R(14C) HCO3-        	 1.25866e-13	         10.704  pmc       
+     R(14C) HCO3-        	 1.25867e-13	         10.704  pmc       
      R(18O) CO3-2        	 1.99519e-03	        -4.9897  permil    
      R(13C) CO3-2        	 1.11401e-02	        -3.5843  permil    
-     R(14C) CO3-2        	 1.25505e-13	         10.673  pmc       
+     R(14C) CO3-2        	 1.25506e-13	         10.673  pmc       
      R(18O) Calcite      	 2.05264e-03	         23.657  permil    
      R(13C) Calcite      	 1.11782e-02	        -0.1759  permil    
-     R(14C) Calcite      	 1.26365e-13	         10.746  pmc       
+     R(14C) Calcite      	 1.26366e-13	         10.746  pmc       
 
 --------------------------------Isotope Alphas---------------------------------
 
@@ -42964,12 +42954,12 @@ Calcite                                     2.66e-02
 
 Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
 Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
-Alpha 18O O2(aq)/H2O(l)                           1    -2.268e-09             0
+Alpha 18O O2(aq)/H2O(l)                           1   -2.2539e-09             0
 Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1   -1.5543e-12             0
+Alpha 18O HCO3-/H2O(l)                            1   -7.2164e-12             0
 Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
 Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1   -1.7072e-09             0
+Alpha 18O CO3-2/H2O(l)                            1   -1.7211e-09             0
 Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
 Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
 Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
@@ -42989,14 +42979,14 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.989      Charge balance
-                                       pe  =  11.319      Adjusted to redox equilibrium
+                                       pe  =  11.067      Adjusted to redox equilibrium
                         Activity of water  =   0.998
                  Ionic strength (mol/kgw)  =   7.138e-03
                        Mass of water (kg)  =   9.971e-01
                  Total alkalinity (eq/kg)  =   4.902e-03
                        Total CO2 (mol/kg)  =   5.840e-03
                          Temperature (°C)  =  25.00
-                  Electrical balance (eq)  =   1.821e-13
+                  Electrical balance (eq)  =   3.125e-13
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
                                Iterations  =   2
                                   Total H  = 1.110126e+02
@@ -43011,14 +43001,14 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
    OH-             1.063e-07   9.713e-08    -6.973    -7.013    -0.039     (0)  
    H2O             5.556e+01   9.980e-01     1.745    -0.001     0.000     18.07
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -125.067  -125.066     0.001     (0)  
+   CH4             0.000e+00   0.000e+00  -123.049  -123.048     0.001     (0)  
 C(4)          5.840e-03
    HCO3-           4.704e-03   4.303e-03    -2.328    -2.366    -0.039     (0)  
    CO2             9.958e-04   9.974e-04    -3.002    -3.001     0.001     (0)  
    CaHCO3+         9.932e-05   9.111e-05    -4.003    -4.040    -0.037     (0)  
    HCO2[18O]-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    HC[18O]O2-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
+   HCO[18O]O-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    CaCO3           5.461e-06   5.470e-06    -5.263    -5.262     0.001     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CO3-2           2.801e-06   1.962e-06    -5.553    -5.707    -0.155     (0)  
@@ -43026,9 +43016,9 @@ C(4)          5.840e-03
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
+   HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HCO[18O]2-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HC[18O]2O-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
-   HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    CO2[18O]-2      1.677e-08   1.175e-08    -7.776    -7.930    -0.155     (0)  
 Ca            2.451e-03
    Ca+2            2.345e-03   1.659e-03    -2.630    -2.780    -0.150     (0)  
@@ -43036,81 +43026,81 @@ Ca            2.451e-03
    CaCO3           5.461e-06   5.470e-06    -5.263    -5.262     0.001     (0)  
    CaH[13C]O3+     1.108e-06   1.016e-06    -5.955    -5.993    -0.037     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    Ca[13C]O3       6.083e-08   6.093e-08    -7.216    -7.215     0.001     (0)  
    CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-H(0)          3.437e-40
-   H2              1.718e-40   1.721e-40   -39.765   -39.764     0.001     (0)  
-O(0)          2.810e-13
-   O2              1.399e-13   1.402e-13   -12.854   -12.853     0.001     (0)  
-   O[18O]          5.584e-16   5.593e-16   -15.253   -15.252     0.001     (0)  
+H(0)          1.098e-39
+   H2              5.489e-40   5.498e-40   -39.261   -39.260     0.001     (0)  
+O(0)          2.754e-14
+   O2              1.371e-14   1.374e-14   -13.863   -13.862     0.001     (0)  
+   O[18O]          5.472e-17   5.481e-17   -16.262   -16.261     0.001     (0)  
 [13C](-4)     0.000e+00
-   [13C]H4         0.000e+00   0.000e+00  -127.023  -127.022     0.001     (0)  
+   [13C]H4         0.000e+00   0.000e+00  -125.005  -125.005     0.001     (0)  
 [13C](4)      6.505e-05
    H[13C]O3-       5.247e-05   4.801e-05    -4.280    -4.319    -0.039     (0)  
    [13C]O2         1.101e-05   1.103e-05    -4.958    -4.957     0.001     (0)  
    CaH[13C]O3+     1.108e-06   1.016e-06    -5.955    -5.993    -0.037     (0)  
    H[13C]O2[18O]-   1.047e-07   9.578e-08    -6.980    -7.019    -0.039     (0)  
-   H[13C]O[18O]O-   1.047e-07   9.578e-08    -6.980    -7.019    -0.039     (0)  
    H[13C][18O]O2-   1.047e-07   9.578e-08    -6.980    -7.019    -0.039     (0)  
+   H[13C]O[18O]O-   1.047e-07   9.578e-08    -6.980    -7.019    -0.039     (0)  
    Ca[13C]O3       6.083e-08   6.093e-08    -7.216    -7.215     0.001     (0)  
    [13C]O[18O]     4.580e-08   4.587e-08    -7.339    -7.338     0.001     (0)  
    [13C]O3-2       3.121e-08   2.186e-08    -7.506    -7.660    -0.155     (0)  
-   CaH[13C]O2[18O]+   2.211e-09   2.028e-09    -8.655    -8.693    -0.037     (0)  
    CaH[13C]O[18O]O+   2.211e-09   2.028e-09    -8.655    -8.693    -0.037     (0)  
    CaH[13C][18O]O2+   2.211e-09   2.028e-09    -8.655    -8.693    -0.037     (0)  
+   CaH[13C]O2[18O]+   2.211e-09   2.028e-09    -8.655    -8.693    -0.037     (0)  
    Ca[13C]O2[18O]   3.641e-10   3.647e-10    -9.439    -9.438     0.001     (0)  
-   H[13C]O[18O]2-   2.089e-10   1.911e-10    -9.680    -9.719    -0.039     (0)  
-   H[13C][18O]2O-   2.089e-10   1.911e-10    -9.680    -9.719    -0.039     (0)  
    H[13C][18O]O[18O]-   2.089e-10   1.911e-10    -9.680    -9.719    -0.039     (0)  
+   H[13C][18O]2O-   2.089e-10   1.911e-10    -9.680    -9.719    -0.039     (0)  
+   H[13C]O[18O]2-   2.089e-10   1.911e-10    -9.680    -9.719    -0.039     (0)  
    [13C]O2[18O]-2   1.868e-10   1.309e-10    -9.729    -9.883    -0.155     (0)  
 [14C](-4)     0.000e+00
-   [14C]H4         0.000e+00   0.000e+00  -137.974  -137.973     0.001     (0)  
+   [14C]H4         0.000e+00   0.000e+00  -135.957  -135.956     0.001     (0)  
 [14C](4)      7.329e-16
    H[14C]O3-       5.920e-16   5.416e-16   -15.228   -15.266    -0.039     (0)  
    [14C]O2         1.232e-16   1.234e-16   -15.909   -15.909     0.001     (0)  
    CaH[14C]O3+     1.250e-17   1.147e-17   -16.903   -16.941    -0.037     (0)  
-   H[14C]O2[18O]-   1.181e-18   1.081e-18   -17.928   -17.966    -0.039     (0)  
-   H[14C]O[18O]O-   1.181e-18   1.081e-18   -17.928   -17.966    -0.039     (0)  
    H[14C][18O]O2-   1.181e-18   1.081e-18   -17.928   -17.966    -0.039     (0)  
+   H[14C]O[18O]O-   1.181e-18   1.081e-18   -17.928   -17.966    -0.039     (0)  
+   H[14C]O2[18O]-   1.181e-18   1.081e-18   -17.928   -17.966    -0.039     (0)  
    Ca[14C]O3       6.853e-19   6.865e-19   -18.164   -18.163     0.001     (0)  
-   [14C]O[18O]     5.122e-19   5.131e-19   -18.291   -18.290     0.001     (0)  
+   [14C]O[18O]     5.123e-19   5.131e-19   -18.291   -18.290     0.001     (0)  
    [14C]O3-2       3.516e-19   2.463e-19   -18.454   -18.609    -0.155     (0)  
    CaH[14C]O2[18O]+   2.494e-20   2.288e-20   -19.603   -19.641    -0.037     (0)  
-   CaH[14C]O[18O]O+   2.494e-20   2.288e-20   -19.603   -19.641    -0.037     (0)  
    CaH[14C][18O]O2+   2.494e-20   2.288e-20   -19.603   -19.641    -0.037     (0)  
+   CaH[14C]O[18O]O+   2.494e-20   2.288e-20   -19.603   -19.641    -0.037     (0)  
    Ca[14C]O2[18O]   4.102e-21   4.109e-21   -20.387   -20.386     0.001     (0)  
+   H[14C][18O]O[18O]-   2.357e-21   2.156e-21   -20.628   -20.666    -0.039     (0)  
    H[14C]O[18O]2-   2.357e-21   2.156e-21   -20.628   -20.666    -0.039     (0)  
    H[14C][18O]2O-   2.357e-21   2.156e-21   -20.628   -20.666    -0.039     (0)  
-   H[14C][18O]O[18O]-   2.357e-21   2.156e-21   -20.628   -20.666    -0.039     (0)  
    [14C]O2[18O]-2   2.104e-21   1.474e-21   -20.677   -20.831    -0.155     (0)  
 [18O](-2)     1.109e-01
    H2[18O]         1.108e-01   1.991e-03    -0.955    -2.701    -1.746     (0)  
    HCO2[18O]-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    HC[18O]O2-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
+   HCO[18O]O-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-[18O](0)      5.595e-16
-   O[18O]          5.584e-16   5.593e-16   -15.253   -15.252     0.001     (0)  
-   [18O]2          5.570e-19   5.579e-19   -18.254   -18.253     0.001     (0)  
+[18O](0)      5.483e-17
+   O[18O]          5.472e-17   5.481e-17   -16.262   -16.261     0.001     (0)  
+   [18O]2          5.459e-20   5.468e-20   -19.263   -19.262     0.001     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
   [13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
-  [13C]H4(g)     -124.16   -127.02   -2.86  [13C]H4
+  [13C]H4(g)     -122.14   -125.00   -2.86  [13C]H4
   [13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
   [13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
   [14C][18O]2(g)  -19.81    -21.31   -1.50  [14C][18O]2
-  [14C]H4(g)     -135.11   -137.97   -2.86  [14C]H4
+  [14C]H4(g)     -133.10   -135.96   -2.86  [14C]H4
   [14C]O2(g)      -14.44    -15.91   -1.47  [14C]O2
   [14C]O[18O](g)  -16.82    -18.61   -1.79  [14C]O[18O]
-  [18O]2(g)       -15.96    -18.25   -2.29  [18O]2
+  [18O]2(g)       -16.97    -19.26   -2.29  [18O]2
   C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
   Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
   Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
@@ -43124,14 +43114,14 @@ O(0)          2.810e-13
   CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
   CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
   Calcite          -0.01     -8.49   -8.48  CaCO3
-  CH4(g)         -122.21   -125.07   -2.86  CH4
+  CH4(g)         -120.19   -123.05   -2.86  CH4
   CO2(g)           -1.53     -3.00   -1.47  CO2
   CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-  H2(g)           -36.61    -39.76   -3.15  H2
+  H2(g)           -36.11    -39.26   -3.15  H2
   H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
   H2O(g)           -1.51     -0.00    1.51  H2O
-  O2(g)            -9.96    -12.85   -2.89  O2
-  O[18O](g)       -12.66    -15.55   -2.89  O[18O]
+  O2(g)           -10.97    -13.86   -2.89  O2
+  O[18O](g)       -13.67    -16.56   -2.89  O[18O]
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -43208,10 +43198,10 @@ Calcite                                     2.71e-02
      R(14C) HCO3-        	 1.23954e-13	         10.541  pmc       
      R(18O) CO3-2        	 1.99519e-03	        -4.9896  permil    
      R(13C) CO3-2        	 1.11405e-02	        -3.5503  permil    
-     R(14C) CO3-2        	 1.23598e-13	         10.511  pmc       
+     R(14C) CO3-2        	 1.23599e-13	         10.511  pmc       
      R(18O) Calcite      	 2.05264e-03	         23.657  permil    
      R(13C) Calcite      	 1.11786e-02	       -0.14176  permil    
-     R(14C) Calcite      	 1.24445e-13	         10.583  pmc       
+     R(14C) Calcite      	 1.24446e-13	         10.583  pmc       
 
 --------------------------------Isotope Alphas---------------------------------
 
@@ -43221,12 +43211,12 @@ Calcite                                     2.71e-02
 
 Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
 Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
-Alpha 18O O2(aq)/H2O(l)                           1   -2.2264e-09             0
+Alpha 18O O2(aq)/H2O(l)                           1    -2.246e-09             0
 Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1    -5.218e-12             0
+Alpha 18O HCO3-/H2O(l)                            1   -2.2204e-13             0
 Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
 Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1   -1.6704e-09             0
+Alpha 18O CO3-2/H2O(l)                            1   -1.5489e-09             0
 Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
 Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
 Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
@@ -43240,20 +43230,20 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 	C                 5.840e-03   5.823e-03
 	Ca                2.451e-03   2.444e-03
 	[13C]             6.506e-05   6.487e-05
-	[14C]             7.217e-16   7.196e-16
+	[14C]             7.218e-16   7.196e-16
 	[18O]             1.109e-01   1.106e-01
 
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.989      Charge balance
-                                       pe  =  11.303      Adjusted to redox equilibrium
+                                       pe  =  10.853      Adjusted to redox equilibrium
                         Activity of water  =   0.998
                  Ionic strength (mol/kgw)  =   7.138e-03
                        Mass of water (kg)  =   9.971e-01
                  Total alkalinity (eq/kg)  =   4.902e-03
                        Total CO2 (mol/kg)  =   5.840e-03
                          Temperature (°C)  =  25.00
-                  Electrical balance (eq)  =   1.821e-13
+                  Electrical balance (eq)  =   3.125e-13
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
                                Iterations  =   2
                                   Total H  = 1.110126e+02
@@ -43268,24 +43258,24 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
    OH-             1.063e-07   9.713e-08    -6.973    -7.013    -0.039     (0)  
    H2O             5.556e+01   9.980e-01     1.745    -0.001     0.000     18.07
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -124.937  -124.936     0.001     (0)  
+   CH4             0.000e+00   0.000e+00  -121.334  -121.333     0.001     (0)  
 C(4)          5.840e-03
    HCO3-           4.704e-03   4.303e-03    -2.328    -2.366    -0.039     (0)  
    CO2             9.958e-04   9.974e-04    -3.002    -3.001     0.001     (0)  
    CaHCO3+         9.932e-05   9.111e-05    -4.003    -4.040    -0.037     (0)  
-   HCO2[18O]-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    HC[18O]O2-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
+   HCO[18O]O-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
+   HCO2[18O]-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    CaCO3           5.461e-06   5.470e-06    -5.263    -5.262     0.001     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CO3-2           2.801e-06   1.962e-06    -5.553    -5.707    -0.155     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
+   HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HCO[18O]2-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HC[18O]2O-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
-   HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    CO2[18O]-2      1.677e-08   1.175e-08    -7.776    -7.930    -0.155     (0)  
 Ca            2.451e-03
    Ca+2            2.345e-03   1.659e-03    -2.630    -2.780    -0.150     (0)  
@@ -43293,50 +43283,50 @@ Ca            2.451e-03
    CaCO3           5.461e-06   5.470e-06    -5.263    -5.262     0.001     (0)  
    CaH[13C]O3+     1.108e-06   1.016e-06    -5.955    -5.993    -0.037     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    Ca[13C]O3       6.083e-08   6.093e-08    -7.216    -7.215     0.001     (0)  
    CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-H(0)          3.703e-40
-   H2              1.852e-40   1.855e-40   -39.732   -39.732     0.001     (0)  
-O(0)          2.419e-13
-   O2              1.205e-13   1.207e-13   -12.919   -12.918     0.001     (0)  
-   O[18O]          4.808e-16   4.816e-16   -15.318   -15.317     0.001     (0)  
+H(0)          2.946e-39
+   H2              1.473e-39   1.475e-39   -38.832   -38.831     0.001     (0)  
+O(0)          3.823e-15
+   O2              1.904e-15   1.907e-15   -14.720   -14.720     0.001     (0)  
+   O[18O]          7.598e-18   7.611e-18   -17.119   -17.119     0.001     (0)  
 [13C](-4)     0.000e+00
-   [13C]H4         0.000e+00   0.000e+00  -126.893  -126.892     0.001     (0)  
+   [13C]H4         0.000e+00   0.000e+00  -123.290  -123.290     0.001     (0)  
 [13C](4)      6.506e-05
    H[13C]O3-       5.247e-05   4.801e-05    -4.280    -4.319    -0.039     (0)  
    [13C]O2         1.101e-05   1.103e-05    -4.958    -4.957     0.001     (0)  
    CaH[13C]O3+     1.108e-06   1.016e-06    -5.955    -5.993    -0.037     (0)  
-   H[13C]O2[18O]-   1.047e-07   9.578e-08    -6.980    -7.019    -0.039     (0)  
-   H[13C]O[18O]O-   1.047e-07   9.578e-08    -6.980    -7.019    -0.039     (0)  
    H[13C][18O]O2-   1.047e-07   9.578e-08    -6.980    -7.019    -0.039     (0)  
+   H[13C]O[18O]O-   1.047e-07   9.578e-08    -6.980    -7.019    -0.039     (0)  
+   H[13C]O2[18O]-   1.047e-07   9.578e-08    -6.980    -7.019    -0.039     (0)  
    Ca[13C]O3       6.083e-08   6.093e-08    -7.216    -7.215     0.001     (0)  
    [13C]O[18O]     4.580e-08   4.587e-08    -7.339    -7.338     0.001     (0)  
    [13C]O3-2       3.121e-08   2.186e-08    -7.506    -7.660    -0.155     (0)  
+   CaH[13C][18O]O2+   2.211e-09   2.028e-09    -8.655    -8.693    -0.037     (0)  
    CaH[13C]O2[18O]+   2.211e-09   2.028e-09    -8.655    -8.693    -0.037     (0)  
    CaH[13C]O[18O]O+   2.211e-09   2.028e-09    -8.655    -8.693    -0.037     (0)  
-   CaH[13C][18O]O2+   2.211e-09   2.028e-09    -8.655    -8.693    -0.037     (0)  
    Ca[13C]O2[18O]   3.641e-10   3.647e-10    -9.439    -9.438     0.001     (0)  
-   H[13C]O[18O]2-   2.089e-10   1.911e-10    -9.680    -9.719    -0.039     (0)  
-   H[13C][18O]2O-   2.089e-10   1.911e-10    -9.680    -9.719    -0.039     (0)  
    H[13C][18O]O[18O]-   2.089e-10   1.911e-10    -9.680    -9.719    -0.039     (0)  
+   H[13C][18O]2O-   2.089e-10   1.911e-10    -9.680    -9.719    -0.039     (0)  
+   H[13C]O[18O]2-   2.089e-10   1.911e-10    -9.680    -9.719    -0.039     (0)  
    [13C]O2[18O]-2   1.868e-10   1.309e-10    -9.729    -9.883    -0.155     (0)  
 [14C](-4)     0.000e+00
-   [14C]H4         0.000e+00   0.000e+00  -137.851  -137.850     0.001     (0)  
-[14C](4)      7.217e-16
+   [14C]H4         0.000e+00   0.000e+00  -134.248  -134.248     0.001     (0)  
+[14C](4)      7.218e-16
    H[14C]O3-       5.830e-16   5.334e-16   -15.234   -15.273    -0.039     (0)  
    [14C]O2         1.213e-16   1.215e-16   -15.916   -15.915     0.001     (0)  
    CaH[14C]O3+     1.231e-17   1.129e-17   -16.910   -16.947    -0.037     (0)  
-   H[14C]O2[18O]-   1.163e-18   1.064e-18   -17.934   -17.973    -0.039     (0)  
-   H[14C]O[18O]O-   1.163e-18   1.064e-18   -17.934   -17.973    -0.039     (0)  
    H[14C][18O]O2-   1.163e-18   1.064e-18   -17.934   -17.973    -0.039     (0)  
+   H[14C]O[18O]O-   1.163e-18   1.064e-18   -17.934   -17.973    -0.039     (0)  
+   H[14C]O2[18O]-   1.163e-18   1.064e-18   -17.934   -17.973    -0.039     (0)  
    Ca[14C]O3       6.749e-19   6.760e-19   -18.171   -18.170     0.001     (0)  
    [14C]O[18O]     5.045e-19   5.053e-19   -18.297   -18.296     0.001     (0)  
    [14C]O3-2       3.462e-19   2.425e-19   -18.461   -18.615    -0.155     (0)  
    CaH[14C]O2[18O]+   2.456e-20   2.253e-20   -19.610   -19.647    -0.037     (0)  
-   CaH[14C]O[18O]O+   2.456e-20   2.253e-20   -19.610   -19.647    -0.037     (0)  
    CaH[14C][18O]O2+   2.456e-20   2.253e-20   -19.610   -19.647    -0.037     (0)  
+   CaH[14C]O[18O]O+   2.456e-20   2.253e-20   -19.610   -19.647    -0.037     (0)  
    Ca[14C]O2[18O]   4.040e-21   4.046e-21   -20.394   -20.393     0.001     (0)  
    H[14C]O[18O]2-   2.321e-21   2.123e-21   -20.634   -20.673    -0.039     (0)  
    H[14C][18O]2O-   2.321e-21   2.123e-21   -20.634   -20.673    -0.039     (0)  
@@ -43345,29 +43335,29 @@ O(0)          2.419e-13
 [18O](-2)     1.109e-01
    H2[18O]         1.108e-01   1.991e-03    -0.955    -2.701    -1.746     (0)  
    HCO2[18O]-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    HC[18O]O2-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
+   HCO[18O]O-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-[18O](0)      4.817e-16
-   O[18O]          4.808e-16   4.816e-16   -15.318   -15.317     0.001     (0)  
-   [18O]2          4.796e-19   4.804e-19   -18.319   -18.318     0.001     (0)  
+   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+[18O](0)      7.613e-18
+   O[18O]          7.598e-18   7.611e-18   -17.119   -17.119     0.001     (0)  
+   [18O]2          7.580e-21   7.592e-21   -20.120   -20.120     0.001     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
   [13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
-  [13C]H4(g)     -124.03   -126.89   -2.86  [13C]H4
+  [13C]H4(g)     -120.43   -123.29   -2.86  [13C]H4
   [13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
   [13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
   [14C][18O]2(g)  -19.81    -21.32   -1.50  [14C][18O]2
-  [14C]H4(g)     -134.99   -137.85   -2.86  [14C]H4
+  [14C]H4(g)     -131.39   -134.25   -2.86  [14C]H4
   [14C]O2(g)      -14.45    -15.92   -1.47  [14C]O2
   [14C]O[18O](g)  -16.83    -18.62   -1.79  [14C]O[18O]
-  [18O]2(g)       -16.03    -18.32   -2.29  [18O]2
+  [18O]2(g)       -17.83    -20.12   -2.29  [18O]2
   C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
   Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
   Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
@@ -43381,14 +43371,14 @@ O(0)          2.419e-13
   CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
   CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
   Calcite          -0.01     -8.49   -8.48  CaCO3
-  CH4(g)         -122.08   -124.94   -2.86  CH4
+  CH4(g)         -118.47   -121.33   -2.86  CH4
   CO2(g)           -1.53     -3.00   -1.47  CO2
   CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-  H2(g)           -36.58    -39.73   -3.15  H2
+  H2(g)           -35.68    -38.83   -3.15  H2
   H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
   H2O(g)           -1.51     -0.00    1.51  H2O
-  O2(g)           -10.03    -12.92   -2.89  O2
-  O[18O](g)       -12.73    -15.62   -2.89  O[18O]
+  O2(g)           -11.83    -14.72   -2.89  O2
+  O[18O](g)       -14.53    -17.42   -2.89  O[18O]
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -43458,17 +43448,17 @@ Calcite                                     2.76e-02
      R(18O) H3O+         	 2.04133e-03	         18.018  permil    
      R(18O) O2(aq)       	 1.99520e-03	        -4.9894  permil    
      R(13C) CO2(aq)      	 1.10607e-02	        -10.692  permil    
-     R(14C) CO2(aq)      	 1.20001e-13	         10.205  pmc       
+     R(14C) CO2(aq)      	 1.20002e-13	         10.205  pmc       
      R(18O) CO2(aq)      	 2.07916e-03	         36.885  permil    
      R(18O) HCO3-        	 1.99520e-03	        -4.9894  permil    
      R(13C) HCO3-        	 1.11569e-02	        -2.0852  permil    
-     R(14C) HCO3-        	 1.22098e-13	         10.383  pmc       
+     R(14C) HCO3-        	 1.22099e-13	         10.384  pmc       
      R(18O) CO3-2        	 1.99520e-03	        -4.9894  permil    
      R(13C) CO3-2        	 1.11409e-02	        -3.5173  permil    
-     R(14C) CO3-2        	 1.21748e-13	         10.354  pmc       
+     R(14C) CO3-2        	 1.21749e-13	         10.354  pmc       
      R(18O) Calcite      	 2.05264e-03	         23.657  permil    
      R(13C) Calcite      	 1.11790e-02	       -0.10865  permil    
-     R(14C) Calcite      	 1.22582e-13	         10.425  pmc       
+     R(14C) Calcite      	 1.22583e-13	         10.425  pmc       
 
 --------------------------------Isotope Alphas---------------------------------
 
@@ -43478,12 +43468,12 @@ Calcite                                     2.76e-02
 
 Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
 Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
-Alpha 18O O2(aq)/H2O(l)                           1   -2.2375e-09             0
+Alpha 18O O2(aq)/H2O(l)                           1   -2.2558e-09             0
 Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1   -3.6637e-12             0
+Alpha 18O HCO3-/H2O(l)                            1   -1.5543e-12             0
 Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
 Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1   -1.5581e-09             0
+Alpha 18O CO3-2/H2O(l)                            1   -1.6396e-09             0
 Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
 Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
 Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
@@ -43503,14 +43493,14 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.989      Charge balance
-                                       pe  =  11.297      Adjusted to redox equilibrium
+                                       pe  =  11.471      Adjusted to redox equilibrium
                         Activity of water  =   0.998
                  Ionic strength (mol/kgw)  =   7.138e-03
                        Mass of water (kg)  =   9.971e-01
                  Total alkalinity (eq/kg)  =   4.902e-03
                        Total CO2 (mol/kg)  =   5.840e-03
                          Temperature (°C)  =  25.00
-                  Electrical balance (eq)  =   1.821e-13
+                  Electrical balance (eq)  =   3.126e-13
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
                                Iterations  =   2
                                   Total H  = 1.110126e+02
@@ -43525,13 +43515,13 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
    OH-             1.063e-07   9.713e-08    -6.973    -7.013    -0.039     (0)  
    H2O             5.556e+01   9.980e-01     1.745    -0.001     0.000     18.07
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -124.886  -124.886     0.001     (0)  
+   CH4             0.000e+00   0.000e+00  -126.284  -126.283     0.001     (0)  
 C(4)          5.840e-03
    HCO3-           4.704e-03   4.303e-03    -2.328    -2.366    -0.039     (0)  
    CO2             9.958e-04   9.974e-04    -3.002    -3.001     0.001     (0)  
    CaHCO3+         9.932e-05   9.111e-05    -4.003    -4.040    -0.037     (0)  
-   HCO2[18O]-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    HCO[18O]O-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
+   HCO2[18O]-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    HC[18O]O2-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    CaCO3           5.461e-06   5.470e-06    -5.263    -5.262     0.001     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
@@ -43540,9 +43530,9 @@ C(4)          5.840e-03
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
+   HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HCO[18O]2-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HC[18O]2O-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
-   HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    CO2[18O]-2      1.677e-08   1.175e-08    -7.776    -7.930    -0.155     (0)  
 Ca            2.451e-03
    Ca+2            2.345e-03   1.659e-03    -2.630    -2.780    -0.150     (0)  
@@ -43550,23 +43540,23 @@ Ca            2.451e-03
    CaCO3           5.461e-06   5.470e-06    -5.263    -5.262     0.001     (0)  
    CaH[13C]O3+     1.108e-06   1.017e-06    -5.955    -5.993    -0.037     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    Ca[13C]O3       6.084e-08   6.094e-08    -7.216    -7.215     0.001     (0)  
    CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-H(0)          3.812e-40
-   H2              1.906e-40   1.909e-40   -39.720   -39.719     0.001     (0)  
-O(0)          2.283e-13
-   O2              1.137e-13   1.139e-13   -12.944   -12.944     0.001     (0)  
-   O[18O]          4.537e-16   4.545e-16   -15.343   -15.342     0.001     (0)  
+H(0)          0.000e+00
+   H2              0.000e+00   0.000e+00   -40.069   -40.068     0.001     (0)  
+O(0)          1.141e-12
+   O2              5.681e-13   5.691e-13   -12.246   -12.245     0.001     (0)  
+   O[18O]          2.267e-15   2.271e-15   -14.645   -14.644     0.001     (0)  
 [13C](-4)     0.000e+00
-   [13C]H4         0.000e+00   0.000e+00  -126.842  -126.842     0.001     (0)  
+   [13C]H4         0.000e+00   0.000e+00  -128.240  -128.239     0.001     (0)  
 [13C](4)      6.506e-05
    H[13C]O3-       5.248e-05   4.801e-05    -4.280    -4.319    -0.039     (0)  
    [13C]O2         1.101e-05   1.103e-05    -4.958    -4.957     0.001     (0)  
    CaH[13C]O3+     1.108e-06   1.017e-06    -5.955    -5.993    -0.037     (0)  
-   H[13C]O2[18O]-   1.047e-07   9.579e-08    -6.980    -7.019    -0.039     (0)  
    H[13C]O[18O]O-   1.047e-07   9.579e-08    -6.980    -7.019    -0.039     (0)  
+   H[13C]O2[18O]-   1.047e-07   9.579e-08    -6.980    -7.019    -0.039     (0)  
    H[13C][18O]O2-   1.047e-07   9.579e-08    -6.980    -7.019    -0.039     (0)  
    Ca[13C]O3       6.084e-08   6.094e-08    -7.216    -7.215     0.001     (0)  
    [13C]O[18O]     4.580e-08   4.588e-08    -7.339    -7.338     0.001     (0)  
@@ -43575,56 +43565,56 @@ O(0)          2.283e-13
    CaH[13C]O[18O]O+   2.211e-09   2.028e-09    -8.655    -8.693    -0.037     (0)  
    CaH[13C][18O]O2+   2.211e-09   2.028e-09    -8.655    -8.693    -0.037     (0)  
    Ca[13C]O2[18O]   3.641e-10   3.647e-10    -9.439    -9.438     0.001     (0)  
-   H[13C]O[18O]2-   2.089e-10   1.911e-10    -9.680    -9.719    -0.039     (0)  
-   H[13C][18O]2O-   2.089e-10   1.911e-10    -9.680    -9.719    -0.039     (0)  
    H[13C][18O]O[18O]-   2.089e-10   1.911e-10    -9.680    -9.719    -0.039     (0)  
+   H[13C][18O]2O-   2.089e-10   1.911e-10    -9.680    -9.719    -0.039     (0)  
+   H[13C]O[18O]2-   2.089e-10   1.911e-10    -9.680    -9.719    -0.039     (0)  
    [13C]O2[18O]-2   1.868e-10   1.309e-10    -9.729    -9.883    -0.155     (0)  
 [14C](-4)     0.000e+00
-   [14C]H4         0.000e+00   0.000e+00  -137.807  -137.806     0.001     (0)  
+   [14C]H4         0.000e+00   0.000e+00  -139.204  -139.204     0.001     (0)  
 [14C](4)      7.109e-16
    H[14C]O3-       5.743e-16   5.254e-16   -15.241   -15.280    -0.039     (0)  
    [14C]O2         1.195e-16   1.197e-16   -15.923   -15.922     0.001     (0)  
    CaH[14C]O3+     1.213e-17   1.112e-17   -16.916   -16.954    -0.037     (0)  
-   H[14C]O2[18O]-   1.146e-18   1.048e-18   -17.941   -17.980    -0.039     (0)  
-   H[14C]O[18O]O-   1.146e-18   1.048e-18   -17.941   -17.980    -0.039     (0)  
    H[14C][18O]O2-   1.146e-18   1.048e-18   -17.941   -17.980    -0.039     (0)  
+   H[14C]O[18O]O-   1.146e-18   1.048e-18   -17.941   -17.980    -0.039     (0)  
+   H[14C]O2[18O]-   1.146e-18   1.048e-18   -17.941   -17.980    -0.039     (0)  
    Ca[14C]O3       6.648e-19   6.659e-19   -18.177   -18.177     0.001     (0)  
    [14C]O[18O]     4.969e-19   4.977e-19   -18.304   -18.303     0.001     (0)  
    [14C]O3-2       3.410e-19   2.389e-19   -18.467   -18.622    -0.155     (0)  
    CaH[14C]O2[18O]+   2.420e-20   2.220e-20   -19.616   -19.654    -0.037     (0)  
-   CaH[14C]O[18O]O+   2.420e-20   2.220e-20   -19.616   -19.654    -0.037     (0)  
    CaH[14C][18O]O2+   2.420e-20   2.220e-20   -19.616   -19.654    -0.037     (0)  
+   CaH[14C]O[18O]O+   2.420e-20   2.220e-20   -19.616   -19.654    -0.037     (0)  
    Ca[14C]O2[18O]   3.979e-21   3.986e-21   -20.400   -20.399     0.001     (0)  
-   H[14C]O[18O]2-   2.286e-21   2.092e-21   -20.641   -20.680    -0.039     (0)  
    H[14C][18O]2O-   2.286e-21   2.092e-21   -20.641   -20.680    -0.039     (0)  
    H[14C][18O]O[18O]-   2.286e-21   2.092e-21   -20.641   -20.680    -0.039     (0)  
+   H[14C]O[18O]2-   2.286e-21   2.092e-21   -20.641   -20.680    -0.039     (0)  
    [14C]O2[18O]-2   2.041e-21   1.430e-21   -20.690   -20.845    -0.155     (0)  
 [18O](-2)     1.109e-01
    H2[18O]         1.108e-01   1.991e-03    -0.955    -2.701    -1.746     (0)  
    HCO2[18O]-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    HC[18O]O2-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
+   HCO[18O]O-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-[18O](0)      4.546e-16
-   O[18O]          4.537e-16   4.545e-16   -15.343   -15.342     0.001     (0)  
-   [18O]2          4.526e-19   4.534e-19   -18.344   -18.344     0.001     (0)  
+[18O](0)      2.272e-15
+   O[18O]          2.267e-15   2.271e-15   -14.645   -14.644     0.001     (0)  
+   [18O]2          2.262e-18   2.265e-18   -17.646   -17.645     0.001     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
   [13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
-  [13C]H4(g)     -123.98   -126.84   -2.86  [13C]H4
+  [13C]H4(g)     -125.38   -128.24   -2.86  [13C]H4
   [13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
   [13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
   [14C][18O]2(g)  -19.82    -21.32   -1.50  [14C][18O]2
-  [14C]H4(g)     -134.95   -137.81   -2.86  [14C]H4
+  [14C]H4(g)     -136.34   -139.20   -2.86  [14C]H4
   [14C]O2(g)      -14.45    -15.92   -1.47  [14C]O2
   [14C]O[18O](g)  -16.83    -18.62   -1.79  [14C]O[18O]
-  [18O]2(g)       -16.05    -18.34   -2.29  [18O]2
+  [18O]2(g)       -15.35    -17.64   -2.29  [18O]2
   C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
   Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
   Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
@@ -43638,14 +43628,14 @@ O(0)          2.283e-13
   CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
   CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
   Calcite          -0.01     -8.49   -8.48  CaCO3
-  CH4(g)         -122.03   -124.89   -2.86  CH4
+  CH4(g)         -123.42   -126.28   -2.86  CH4
   CO2(g)           -1.53     -3.00   -1.47  CO2
   CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-  H2(g)           -36.57    -39.72   -3.15  H2
+  H2(g)           -36.92    -40.07   -3.15  H2
   H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
   H2O(g)           -1.51     -0.00    1.51  H2O
-  O2(g)           -10.05    -12.94   -2.89  O2
-  O[18O](g)       -12.75    -15.64   -2.89  O[18O]
+  O2(g)            -9.35    -12.24   -2.89  O2
+  O[18O](g)       -12.05    -14.94   -2.89  O[18O]
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -43709,13 +43699,13 @@ Calcite                                     2.81e-02
 
      R(18O)              	 1.99520e-03	        -4.9878  permil    
      R(13C)              	 1.11407e-02	        -3.5289  permil    
-     R(14C)              	 1.19943e-13	           10.2  pmc       
+     R(14C)              	 1.19944e-13	           10.2  pmc       
      R(18O) H2O(l)       	 1.99520e-03	        -4.9893  permil    
      R(18O) OH-          	 1.92123e-03	        -41.877  permil    
      R(18O) H3O+         	 2.04133e-03	         18.019  permil    
      R(18O) O2(aq)       	 1.99520e-03	        -4.9893  permil    
      R(13C) CO2(aq)      	 1.10610e-02	         -10.66  permil    
-     R(14C) CO2(aq)      	 1.18231e-13	         10.055  pmc       
+     R(14C) CO2(aq)      	 1.18232e-13	         10.055  pmc       
      R(18O) CO2(aq)      	 2.07916e-03	         36.885  permil    
      R(18O) HCO3-        	 1.99520e-03	        -4.9893  permil    
      R(13C) HCO3-        	 1.11572e-02	        -2.0531  permil    
@@ -43735,12 +43725,12 @@ Calcite                                     2.81e-02
 
 Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
 Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
-Alpha 18O O2(aq)/H2O(l)                           1   -2.2675e-09             0
+Alpha 18O O2(aq)/H2O(l)                           1   -2.2532e-09             0
 Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1    -5.218e-12             0
+Alpha 18O HCO3-/H2O(l)                            1   -7.2164e-12             0
 Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
 Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1   -1.6709e-09             0
+Alpha 18O CO3-2/H2O(l)                            1    -1.685e-09             0
 Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
 Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
 Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
@@ -43760,14 +43750,14 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.989      Charge balance
-                                       pe  =  11.306      Adjusted to redox equilibrium
+                                       pe  =  11.472      Adjusted to redox equilibrium
                         Activity of water  =   0.998
                  Ionic strength (mol/kgw)  =   7.138e-03
                        Mass of water (kg)  =   9.971e-01
                  Total alkalinity (eq/kg)  =   4.902e-03
                        Total CO2 (mol/kg)  =   5.840e-03
                          Temperature (°C)  =  25.00
-                  Electrical balance (eq)  =   1.821e-13
+                  Electrical balance (eq)  =   3.125e-13
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
                                Iterations  =   2
                                   Total H  = 1.110126e+02
@@ -43782,24 +43772,24 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
    OH-             1.063e-07   9.713e-08    -6.973    -7.013    -0.039     (0)  
    H2O             5.556e+01   9.980e-01     1.745    -0.001     0.000     18.07
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -124.963  -124.962     0.001     (0)  
+   CH4             0.000e+00   0.000e+00  -126.291  -126.290     0.001     (0)  
 C(4)          5.840e-03
    HCO3-           4.704e-03   4.303e-03    -2.328    -2.366    -0.039     (0)  
    CO2             9.958e-04   9.974e-04    -3.002    -3.001     0.001     (0)  
    CaHCO3+         9.932e-05   9.111e-05    -4.003    -4.040    -0.037     (0)  
    HCO2[18O]-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    HC[18O]O2-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
+   HCO[18O]O-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    CaCO3           5.461e-06   5.470e-06    -5.263    -5.262     0.001     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CO3-2           2.801e-06   1.962e-06    -5.553    -5.707    -0.155     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
+   HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HCO[18O]2-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HC[18O]2O-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
-   HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    CO2[18O]-2      1.677e-08   1.175e-08    -7.776    -7.930    -0.155     (0)  
 Ca            2.451e-03
    Ca+2            2.345e-03   1.659e-03    -2.630    -2.780    -0.150     (0)  
@@ -43807,81 +43797,81 @@ Ca            2.451e-03
    CaCO3           5.461e-06   5.470e-06    -5.263    -5.262     0.001     (0)  
    CaH[13C]O3+     1.108e-06   1.017e-06    -5.955    -5.993    -0.037     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    Ca[13C]O3       6.084e-08   6.094e-08    -7.216    -7.215     0.001     (0)  
    CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-H(0)          3.648e-40
-   H2              1.824e-40   1.827e-40   -39.739   -39.738     0.001     (0)  
-O(0)          2.494e-13
-   O2              1.242e-13   1.244e-13   -12.906   -12.905     0.001     (0)  
-   O[18O]          4.956e-16   4.964e-16   -15.305   -15.304     0.001     (0)  
+H(0)          0.000e+00
+   H2              0.000e+00   0.000e+00   -40.071   -40.070     0.001     (0)  
+O(0)          1.150e-12
+   O2              5.728e-13   5.738e-13   -12.242   -12.241     0.001     (0)  
+   O[18O]          2.286e-15   2.290e-15   -14.641   -14.640     0.001     (0)  
 [13C](-4)     0.000e+00
-   [13C]H4         0.000e+00   0.000e+00  -126.919  -126.918     0.001     (0)  
+   [13C]H4         0.000e+00   0.000e+00  -128.247  -128.246     0.001     (0)  
 [13C](4)      6.506e-05
    H[13C]O3-       5.248e-05   4.801e-05    -4.280    -4.319    -0.039     (0)  
    [13C]O2         1.101e-05   1.103e-05    -4.958    -4.957     0.001     (0)  
    CaH[13C]O3+     1.108e-06   1.017e-06    -5.955    -5.993    -0.037     (0)  
    H[13C]O2[18O]-   1.047e-07   9.579e-08    -6.980    -7.019    -0.039     (0)  
-   H[13C]O[18O]O-   1.047e-07   9.579e-08    -6.980    -7.019    -0.039     (0)  
    H[13C][18O]O2-   1.047e-07   9.579e-08    -6.980    -7.019    -0.039     (0)  
+   H[13C]O[18O]O-   1.047e-07   9.579e-08    -6.980    -7.019    -0.039     (0)  
    Ca[13C]O3       6.084e-08   6.094e-08    -7.216    -7.215     0.001     (0)  
    [13C]O[18O]     4.580e-08   4.588e-08    -7.339    -7.338     0.001     (0)  
    [13C]O3-2       3.121e-08   2.186e-08    -7.506    -7.660    -0.155     (0)  
-   CaH[13C]O2[18O]+   2.211e-09   2.028e-09    -8.655    -8.693    -0.037     (0)  
    CaH[13C]O[18O]O+   2.211e-09   2.028e-09    -8.655    -8.693    -0.037     (0)  
    CaH[13C][18O]O2+   2.211e-09   2.028e-09    -8.655    -8.693    -0.037     (0)  
+   CaH[13C]O2[18O]+   2.211e-09   2.028e-09    -8.655    -8.693    -0.037     (0)  
    Ca[13C]O2[18O]   3.641e-10   3.647e-10    -9.439    -9.438     0.001     (0)  
-   H[13C]O[18O]2-   2.089e-10   1.911e-10    -9.680    -9.719    -0.039     (0)  
-   H[13C][18O]2O-   2.089e-10   1.911e-10    -9.680    -9.719    -0.039     (0)  
    H[13C][18O]O[18O]-   2.089e-10   1.911e-10    -9.680    -9.719    -0.039     (0)  
+   H[13C][18O]2O-   2.089e-10   1.911e-10    -9.680    -9.719    -0.039     (0)  
+   H[13C]O[18O]2-   2.089e-10   1.911e-10    -9.680    -9.719    -0.039     (0)  
    [13C]O2[18O]-2   1.868e-10   1.309e-10    -9.729    -9.883    -0.155     (0)  
 [14C](-4)     0.000e+00
-   [14C]H4         0.000e+00   0.000e+00  -137.890  -137.890     0.001     (0)  
+   [14C]H4         0.000e+00   0.000e+00  -139.218  -139.217     0.001     (0)  
 [14C](4)      7.005e-16
    H[14C]O3-       5.658e-16   5.177e-16   -15.247   -15.286    -0.039     (0)  
    [14C]O2         1.177e-16   1.179e-16   -15.929   -15.928     0.001     (0)  
    CaH[14C]O3+     1.195e-17   1.096e-17   -16.923   -16.960    -0.037     (0)  
-   H[14C]O2[18O]-   1.129e-18   1.033e-18   -17.947   -17.986    -0.039     (0)  
-   H[14C]O[18O]O-   1.129e-18   1.033e-18   -17.947   -17.986    -0.039     (0)  
    H[14C][18O]O2-   1.129e-18   1.033e-18   -17.947   -17.986    -0.039     (0)  
+   H[14C]O[18O]O-   1.129e-18   1.033e-18   -17.947   -17.986    -0.039     (0)  
+   H[14C]O2[18O]-   1.129e-18   1.033e-18   -17.947   -17.986    -0.039     (0)  
    Ca[14C]O3       6.550e-19   6.561e-19   -18.184   -18.183     0.001     (0)  
    [14C]O[18O]     4.896e-19   4.904e-19   -18.310   -18.309     0.001     (0)  
    [14C]O3-2       3.360e-19   2.354e-19   -18.474   -18.628    -0.155     (0)  
    CaH[14C]O2[18O]+   2.384e-20   2.187e-20   -19.623   -19.660    -0.037     (0)  
-   CaH[14C]O[18O]O+   2.384e-20   2.187e-20   -19.623   -19.660    -0.037     (0)  
    CaH[14C][18O]O2+   2.384e-20   2.187e-20   -19.623   -19.660    -0.037     (0)  
+   CaH[14C]O[18O]O+   2.384e-20   2.187e-20   -19.623   -19.660    -0.037     (0)  
    Ca[14C]O2[18O]   3.921e-21   3.927e-21   -20.407   -20.406     0.001     (0)  
+   H[14C][18O]O[18O]-   2.252e-21   2.061e-21   -20.647   -20.686    -0.039     (0)  
    H[14C]O[18O]2-   2.252e-21   2.061e-21   -20.647   -20.686    -0.039     (0)  
    H[14C][18O]2O-   2.252e-21   2.061e-21   -20.647   -20.686    -0.039     (0)  
-   H[14C][18O]O[18O]-   2.252e-21   2.061e-21   -20.647   -20.686    -0.039     (0)  
    [14C]O2[18O]-2   2.011e-21   1.409e-21   -20.697   -20.851    -0.155     (0)  
 [18O](-2)     1.109e-01
    H2[18O]         1.108e-01   1.991e-03    -0.955    -2.701    -1.746     (0)  
    HCO2[18O]-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    HC[18O]O2-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
+   HCO[18O]O-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-[18O](0)      4.966e-16
-   O[18O]          4.956e-16   4.964e-16   -15.305   -15.304     0.001     (0)  
-   [18O]2          4.944e-19   4.952e-19   -18.306   -18.305     0.001     (0)  
+   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+[18O](0)      2.290e-15
+   O[18O]          2.286e-15   2.290e-15   -14.641   -14.640     0.001     (0)  
+   [18O]2          2.280e-18   2.284e-18   -17.642   -17.641     0.001     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
   [13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
-  [13C]H4(g)     -124.06   -126.92   -2.86  [13C]H4
+  [13C]H4(g)     -125.39   -128.25   -2.86  [13C]H4
   [13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
   [13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
   [14C][18O]2(g)  -19.82    -21.33   -1.50  [14C][18O]2
-  [14C]H4(g)     -135.03   -137.89   -2.86  [14C]H4
+  [14C]H4(g)     -136.36   -139.22   -2.86  [14C]H4
   [14C]O2(g)      -14.46    -15.93   -1.47  [14C]O2
   [14C]O[18O](g)  -16.84    -18.63   -1.79  [14C]O[18O]
-  [18O]2(g)       -16.01    -18.31   -2.29  [18O]2
+  [18O]2(g)       -15.35    -17.64   -2.29  [18O]2
   C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
   Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
   Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
@@ -43895,14 +43885,14 @@ O(0)          2.494e-13
   CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
   CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
   Calcite          -0.01     -8.49   -8.48  CaCO3
-  CH4(g)         -122.10   -124.96   -2.86  CH4
+  CH4(g)         -123.43   -126.29   -2.86  CH4
   CO2(g)           -1.53     -3.00   -1.47  CO2
   CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-  H2(g)           -36.59    -39.74   -3.15  H2
+  H2(g)           -36.92    -40.07   -3.15  H2
   H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
   H2O(g)           -1.51     -0.00    1.51  H2O
-  O2(g)           -10.01    -12.91   -2.89  O2
-  O[18O](g)       -12.71    -15.61   -2.89  O[18O]
+  O2(g)            -9.35    -12.24   -2.89  O2
+  O[18O](g)       -12.05    -14.94   -2.89  O[18O]
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -43966,23 +43956,23 @@ Calcite                                     2.86e-02
 
      R(18O)              	 1.99520e-03	        -4.9876  permil    
      R(13C)              	 1.11411e-02	        -3.4978  permil    
-     R(14C)              	 1.18200e-13	         10.052  pmc       
+     R(14C)              	 1.18201e-13	         10.052  pmc       
      R(18O) H2O(l)       	 1.99520e-03	        -4.9891  permil    
      R(18O) OH-          	 1.92123e-03	        -41.877  permil    
      R(18O) H3O+         	 2.04133e-03	         18.019  permil    
      R(18O) O2(aq)       	 1.99520e-03	        -4.9891  permil    
      R(13C) CO2(aq)      	 1.10614e-02	        -10.629  permil    
-     R(14C) CO2(aq)      	 1.16513e-13	         9.9085  pmc       
+     R(14C) CO2(aq)      	 1.16514e-13	         9.9086  pmc       
      R(18O) CO2(aq)      	 2.07916e-03	         36.885  permil    
      R(18O) HCO3-        	 1.99520e-03	        -4.9891  permil    
      R(13C) HCO3-        	 1.11576e-02	         -2.022  permil    
-     R(14C) HCO3-        	 1.18549e-13	         10.082  pmc       
+     R(14C) HCO3-        	 1.18550e-13	         10.082  pmc       
      R(18O) CO3-2        	 1.99520e-03	        -4.9891  permil    
      R(13C) CO3-2        	 1.11416e-02	        -3.4541  permil    
-     R(14C) CO3-2        	 1.18209e-13	         10.053  pmc       
+     R(14C) CO3-2        	 1.18210e-13	         10.053  pmc       
      R(18O) Calcite      	 2.05264e-03	         23.657  permil    
-     R(13C) Calcite      	 1.11797e-02	      -0.045306  permil    
-     R(14C) Calcite      	 1.19019e-13	         10.122  pmc       
+     R(13C) Calcite      	 1.11797e-02	      -0.045305  permil    
+     R(14C) Calcite      	 1.19020e-13	         10.122  pmc       
 
 --------------------------------Isotope Alphas---------------------------------
 
@@ -43992,12 +43982,12 @@ Calcite                                     2.86e-02
 
 Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
 Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
-Alpha 18O O2(aq)/H2O(l)                           1   -2.2525e-09             0
+Alpha 18O O2(aq)/H2O(l)                           1   -2.2382e-09             0
 Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1   -2.5535e-12             0
+Alpha 18O HCO3-/H2O(l)                            1   -6.6613e-13             0
 Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
 Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1   -1.7006e-09             0
+Alpha 18O CO3-2/H2O(l)                            1   -1.6469e-09             0
 Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
 Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
 Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
@@ -44017,14 +44007,14 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.989      Charge balance
-                                       pe  =  11.290      Adjusted to redox equilibrium
+                                       pe  =  11.470      Adjusted to redox equilibrium
                         Activity of water  =   0.998
                  Ionic strength (mol/kgw)  =   7.138e-03
                        Mass of water (kg)  =   9.971e-01
                  Total alkalinity (eq/kg)  =   4.902e-03
                        Total CO2 (mol/kg)  =   5.840e-03
                          Temperature (°C)  =  25.00
-                  Electrical balance (eq)  =   1.821e-13
+                  Electrical balance (eq)  =   3.125e-13
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
                                Iterations  =   2
                                   Total H  = 1.110126e+02
@@ -44039,14 +44029,14 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
    OH-             1.063e-07   9.713e-08    -6.973    -7.013    -0.039     (0)  
    H2O             5.556e+01   9.980e-01     1.745    -0.001     0.000     18.07
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -124.835  -124.834     0.001     (0)  
+   CH4             0.000e+00   0.000e+00  -126.270  -126.269     0.001     (0)  
 C(4)          5.840e-03
    HCO3-           4.704e-03   4.303e-03    -2.328    -2.366    -0.039     (0)  
    CO2             9.958e-04   9.974e-04    -3.002    -3.001     0.001     (0)  
    CaHCO3+         9.932e-05   9.111e-05    -4.003    -4.040    -0.037     (0)  
-   HCO2[18O]-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    HC[18O]O2-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
+   HCO[18O]O-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
+   HCO2[18O]-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    CaCO3           5.461e-06   5.470e-06    -5.263    -5.262     0.001     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CO3-2           2.801e-06   1.962e-06    -5.553    -5.707    -0.155     (0)  
@@ -44054,9 +44044,9 @@ C(4)          5.840e-03
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
+   HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HCO[18O]2-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HC[18O]2O-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
-   HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    CO2[18O]-2      1.677e-08   1.175e-08    -7.776    -7.930    -0.155     (0)  
 Ca            2.451e-03
    Ca+2            2.345e-03   1.659e-03    -2.630    -2.780    -0.150     (0)  
@@ -44064,50 +44054,50 @@ Ca            2.451e-03
    CaCO3           5.461e-06   5.470e-06    -5.263    -5.262     0.001     (0)  
    CaH[13C]O3+     1.108e-06   1.017e-06    -5.955    -5.993    -0.037     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    Ca[13C]O3       6.084e-08   6.094e-08    -7.216    -7.215     0.001     (0)  
    CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-H(0)          3.927e-40
-   H2              1.963e-40   1.967e-40   -39.707   -39.706     0.001     (0)  
-O(0)          2.152e-13
-   O2              1.072e-13   1.073e-13   -12.970   -12.969     0.001     (0)  
-   O[18O]          4.276e-16   4.283e-16   -15.369   -15.368     0.001     (0)  
+H(0)          0.000e+00
+   H2              0.000e+00   0.000e+00   -40.066   -40.065     0.001     (0)  
+O(0)          1.123e-12
+   O2              5.593e-13   5.602e-13   -12.252   -12.252     0.001     (0)  
+   O[18O]          2.232e-15   2.235e-15   -14.651   -14.651     0.001     (0)  
 [13C](-4)     0.000e+00
-   [13C]H4         0.000e+00   0.000e+00  -126.791  -126.790     0.001     (0)  
+   [13C]H4         0.000e+00   0.000e+00  -128.226  -128.225     0.001     (0)  
 [13C](4)      6.506e-05
    H[13C]O3-       5.248e-05   4.801e-05    -4.280    -4.319    -0.039     (0)  
    [13C]O2         1.101e-05   1.103e-05    -4.958    -4.957     0.001     (0)  
    CaH[13C]O3+     1.108e-06   1.017e-06    -5.955    -5.993    -0.037     (0)  
-   H[13C]O2[18O]-   1.047e-07   9.579e-08    -6.980    -7.019    -0.039     (0)  
-   H[13C]O[18O]O-   1.047e-07   9.579e-08    -6.980    -7.019    -0.039     (0)  
    H[13C][18O]O2-   1.047e-07   9.579e-08    -6.980    -7.019    -0.039     (0)  
+   H[13C]O[18O]O-   1.047e-07   9.579e-08    -6.980    -7.019    -0.039     (0)  
+   H[13C]O2[18O]-   1.047e-07   9.579e-08    -6.980    -7.019    -0.039     (0)  
    Ca[13C]O3       6.084e-08   6.094e-08    -7.216    -7.215     0.001     (0)  
    [13C]O[18O]     4.580e-08   4.588e-08    -7.339    -7.338     0.001     (0)  
    [13C]O3-2       3.121e-08   2.186e-08    -7.506    -7.660    -0.155     (0)  
+   CaH[13C][18O]O2+   2.211e-09   2.028e-09    -8.655    -8.693    -0.037     (0)  
    CaH[13C]O2[18O]+   2.211e-09   2.028e-09    -8.655    -8.693    -0.037     (0)  
    CaH[13C]O[18O]O+   2.211e-09   2.028e-09    -8.655    -8.693    -0.037     (0)  
-   CaH[13C][18O]O2+   2.211e-09   2.028e-09    -8.655    -8.693    -0.037     (0)  
    Ca[13C]O2[18O]   3.642e-10   3.648e-10    -9.439    -9.438     0.001     (0)  
-   H[13C]O[18O]2-   2.089e-10   1.911e-10    -9.680    -9.719    -0.039     (0)  
-   H[13C][18O]2O-   2.089e-10   1.911e-10    -9.680    -9.719    -0.039     (0)  
    H[13C][18O]O[18O]-   2.089e-10   1.911e-10    -9.680    -9.719    -0.039     (0)  
+   H[13C][18O]2O-   2.089e-10   1.911e-10    -9.680    -9.719    -0.039     (0)  
+   H[13C]O[18O]2-   2.089e-10   1.911e-10    -9.680    -9.719    -0.039     (0)  
    [13C]O2[18O]-2   1.868e-10   1.309e-10    -9.729    -9.883    -0.155     (0)  
 [14C](-4)     0.000e+00
-   [14C]H4         0.000e+00   0.000e+00  -137.768  -137.768     0.001     (0)  
+   [14C]H4         0.000e+00   0.000e+00  -139.204  -139.203     0.001     (0)  
 [14C](4)      6.903e-16
    H[14C]O3-       5.576e-16   5.101e-16   -15.254   -15.292    -0.039     (0)  
    [14C]O2         1.160e-16   1.162e-16   -15.935   -15.935     0.001     (0)  
    CaH[14C]O3+     1.177e-17   1.080e-17   -16.929   -16.967    -0.037     (0)  
-   H[14C]O2[18O]-   1.113e-18   1.018e-18   -17.954   -17.992    -0.039     (0)  
-   H[14C]O[18O]O-   1.113e-18   1.018e-18   -17.954   -17.992    -0.039     (0)  
    H[14C][18O]O2-   1.113e-18   1.018e-18   -17.954   -17.992    -0.039     (0)  
+   H[14C]O[18O]O-   1.113e-18   1.018e-18   -17.954   -17.992    -0.039     (0)  
+   H[14C]O2[18O]-   1.113e-18   1.018e-18   -17.954   -17.992    -0.039     (0)  
    Ca[14C]O3       6.455e-19   6.466e-19   -18.190   -18.189     0.001     (0)  
    [14C]O[18O]     4.825e-19   4.833e-19   -18.317   -18.316     0.001     (0)  
    [14C]O3-2       3.311e-19   2.320e-19   -18.480   -18.635    -0.155     (0)  
    CaH[14C]O2[18O]+   2.349e-20   2.155e-20   -19.629   -19.667    -0.037     (0)  
-   CaH[14C]O[18O]O+   2.349e-20   2.155e-20   -19.629   -19.667    -0.037     (0)  
    CaH[14C][18O]O2+   2.349e-20   2.155e-20   -19.629   -19.667    -0.037     (0)  
+   CaH[14C]O[18O]O+   2.349e-20   2.155e-20   -19.629   -19.667    -0.037     (0)  
    Ca[14C]O2[18O]   3.864e-21   3.870e-21   -20.413   -20.412     0.001     (0)  
    H[14C]O[18O]2-   2.220e-21   2.031e-21   -20.654   -20.692    -0.039     (0)  
    H[14C][18O]2O-   2.220e-21   2.031e-21   -20.654   -20.692    -0.039     (0)  
@@ -44116,29 +44106,29 @@ O(0)          2.152e-13
 [18O](-2)     1.109e-01
    H2[18O]         1.108e-01   1.991e-03    -0.955    -2.701    -1.746     (0)  
    HCO2[18O]-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    HC[18O]O2-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
+   HCO[18O]O-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-[18O](0)      4.285e-16
-   O[18O]          4.276e-16   4.283e-16   -15.369   -15.368     0.001     (0)  
-   [18O]2          4.266e-19   4.273e-19   -18.370   -18.369     0.001     (0)  
+[18O](0)      2.236e-15
+   O[18O]          2.232e-15   2.235e-15   -14.651   -14.651     0.001     (0)  
+   [18O]2          2.226e-18   2.230e-18   -17.652   -17.652     0.001     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
   [13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
-  [13C]H4(g)     -123.93   -126.79   -2.86  [13C]H4
+  [13C]H4(g)     -125.37   -128.23   -2.86  [13C]H4
   [13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
   [13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
   [14C][18O]2(g)  -19.83    -21.33   -1.50  [14C][18O]2
-  [14C]H4(g)     -134.91   -137.77   -2.86  [14C]H4
+  [14C]H4(g)     -136.34   -139.20   -2.86  [14C]H4
   [14C]O2(g)      -14.47    -15.93   -1.47  [14C]O2
   [14C]O[18O](g)  -16.85    -18.63   -1.79  [14C]O[18O]
-  [18O]2(g)       -16.08    -18.37   -2.29  [18O]2
+  [18O]2(g)       -15.36    -17.65   -2.29  [18O]2
   C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
   Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
   Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
@@ -44152,14 +44142,14 @@ O(0)          2.152e-13
   CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
   CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
   Calcite          -0.01     -8.49   -8.48  CaCO3
-  CH4(g)         -121.97   -124.83   -2.86  CH4
+  CH4(g)         -123.41   -126.27   -2.86  CH4
   CO2(g)           -1.53     -3.00   -1.47  CO2
   CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-  H2(g)           -36.56    -39.71   -3.15  H2
+  H2(g)           -36.92    -40.07   -3.15  H2
   H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
   H2O(g)           -1.51     -0.00    1.51  H2O
-  O2(g)           -10.08    -12.97   -2.89  O2
-  O[18O](g)       -12.78    -15.67   -2.89  O[18O]
+  O2(g)            -9.36    -12.25   -2.89  O2
+  O[18O](g)       -12.06    -14.95   -2.89  O[18O]
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -44223,23 +44213,23 @@ Calcite                                     2.91e-02
 
      R(18O)              	 1.99520e-03	        -4.9875  permil    
      R(13C)              	 1.11414e-02	        -3.4676  permil    
-     R(14C)              	 1.16507e-13	          9.908  pmc       
+     R(14C)              	 1.16508e-13	         9.9081  pmc       
      R(18O) H2O(l)       	 1.99520e-03	         -4.989  permil    
      R(18O) OH-          	 1.92123e-03	        -41.876  permil    
      R(18O) H3O+         	 2.04133e-03	         18.019  permil    
      R(18O) O2(aq)       	 1.99520e-03	         -4.989  permil    
      R(13C) CO2(aq)      	 1.10617e-02	        -10.599  permil    
-     R(14C) CO2(aq)      	 1.14844e-13	         9.7666  pmc       
+     R(14C) CO2(aq)      	 1.14845e-13	         9.7667  pmc       
      R(18O) CO2(aq)      	 2.07916e-03	         36.885  permil    
      R(18O) HCO3-        	 1.99520e-03	         -4.989  permil    
      R(13C) HCO3-        	 1.11579e-02	        -1.9917  permil    
-     R(14C) HCO3-        	 1.16851e-13	         9.9373  pmc       
+     R(14C) HCO3-        	 1.16852e-13	         9.9373  pmc       
      R(18O) CO3-2        	 1.99520e-03	         -4.989  permil    
      R(13C) CO3-2        	 1.11419e-02	        -3.4239  permil    
-     R(14C) CO3-2        	 1.16516e-13	         9.9088  pmc       
+     R(14C) CO3-2        	 1.16517e-13	         9.9088  pmc       
      R(18O) Calcite      	 2.05264e-03	         23.657  permil    
-     R(13C) Calcite      	 1.11800e-02	      -0.014995  permil    
-     R(14C) Calcite      	 1.17314e-13	         9.9767  pmc       
+     R(13C) Calcite      	 1.11800e-02	      -0.014994  permil    
+     R(14C) Calcite      	 1.17315e-13	         9.9767  pmc       
 
 --------------------------------Isotope Alphas---------------------------------
 
@@ -44249,12 +44239,12 @@ Calcite                                     2.91e-02
 
 Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
 Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
-Alpha 18O O2(aq)/H2O(l)                           1     -2.26e-09             0
+Alpha 18O O2(aq)/H2O(l)                           1   -2.2455e-09             0
 Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1   -1.3323e-12             0
+Alpha 18O HCO3-/H2O(l)                            1   -3.8858e-12             0
 Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
 Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1   -1.6845e-09             0
+Alpha 18O CO3-2/H2O(l)                            1   -1.6968e-09             0
 Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
 Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
 Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
@@ -44274,14 +44264,14 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.989      Charge balance
-                                       pe  =  11.278      Adjusted to redox equilibrium
+                                       pe  =  11.468      Adjusted to redox equilibrium
                         Activity of water  =   0.998
                  Ionic strength (mol/kgw)  =   7.138e-03
                        Mass of water (kg)  =   9.971e-01
                  Total alkalinity (eq/kg)  =   4.902e-03
                        Total CO2 (mol/kg)  =   5.840e-03
                          Temperature (°C)  =  25.00
-                  Electrical balance (eq)  =   1.821e-13
+                  Electrical balance (eq)  =   3.125e-13
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
                                Iterations  =   2
                                   Total H  = 1.110126e+02
@@ -44296,24 +44286,24 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
    OH-             1.063e-07   9.713e-08    -6.973    -7.013    -0.039     (0)  
    H2O             5.556e+01   9.980e-01     1.745    -0.001     0.000     18.07
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -124.738  -124.738     0.001     (0)  
+   CH4             0.000e+00   0.000e+00  -126.258  -126.257     0.001     (0)  
 C(4)          5.840e-03
    HCO3-           4.704e-03   4.303e-03    -2.328    -2.366    -0.039     (0)  
    CO2             9.958e-04   9.974e-04    -3.002    -3.001     0.001     (0)  
    CaHCO3+         9.932e-05   9.111e-05    -4.003    -4.040    -0.037     (0)  
-   HCO2[18O]-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    HCO[18O]O-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
+   HCO2[18O]-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    HC[18O]O2-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    CaCO3           5.461e-06   5.470e-06    -5.263    -5.262     0.001     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CO3-2           2.801e-06   1.962e-06    -5.553    -5.707    -0.155     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
+   HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HCO[18O]2-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HC[18O]2O-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
-   HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    CO2[18O]-2      1.677e-08   1.175e-08    -7.776    -7.930    -0.155     (0)  
 Ca            2.451e-03
    Ca+2            2.345e-03   1.659e-03    -2.630    -2.780    -0.150     (0)  
@@ -44321,23 +44311,23 @@ Ca            2.451e-03
    CaCO3           5.461e-06   5.470e-06    -5.263    -5.262     0.001     (0)  
    CaH[13C]O3+     1.108e-06   1.017e-06    -5.955    -5.993    -0.037     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    Ca[13C]O3       6.084e-08   6.094e-08    -7.216    -7.215     0.001     (0)  
    CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-H(0)          4.151e-40
-   H2              2.076e-40   2.079e-40   -39.683   -39.682     0.001     (0)  
-O(0)          1.925e-13
-   O2              9.589e-14   9.604e-14   -13.018   -13.018     0.001     (0)  
-   O[18O]          3.826e-16   3.833e-16   -15.417   -15.417     0.001     (0)  
+H(0)          0.000e+00
+   H2              0.000e+00   0.000e+00   -40.063   -40.062     0.001     (0)  
+O(0)          1.107e-12
+   O2              5.515e-13   5.524e-13   -12.258   -12.258     0.001     (0)  
+   O[18O]          2.201e-15   2.204e-15   -14.657   -14.657     0.001     (0)  
 [13C](-4)     0.000e+00
-   [13C]H4         0.000e+00   0.000e+00  -126.694  -126.694     0.001     (0)  
+   [13C]H4         0.000e+00   0.000e+00  -128.214  -128.213     0.001     (0)  
 [13C](4)      6.506e-05
    H[13C]O3-       5.248e-05   4.801e-05    -4.280    -4.319    -0.039     (0)  
    [13C]O2         1.102e-05   1.103e-05    -4.958    -4.957     0.001     (0)  
    CaH[13C]O3+     1.108e-06   1.017e-06    -5.955    -5.993    -0.037     (0)  
-   H[13C]O2[18O]-   1.047e-07   9.580e-08    -6.980    -7.019    -0.039     (0)  
    H[13C]O[18O]O-   1.047e-07   9.580e-08    -6.980    -7.019    -0.039     (0)  
+   H[13C]O2[18O]-   1.047e-07   9.580e-08    -6.980    -7.019    -0.039     (0)  
    H[13C][18O]O2-   1.047e-07   9.580e-08    -6.980    -7.019    -0.039     (0)  
    Ca[13C]O3       6.084e-08   6.094e-08    -7.216    -7.215     0.001     (0)  
    [13C]O[18O]     4.581e-08   4.588e-08    -7.339    -7.338     0.001     (0)  
@@ -44346,56 +44336,56 @@ O(0)          1.925e-13
    CaH[13C]O[18O]O+   2.211e-09   2.028e-09    -8.655    -8.693    -0.037     (0)  
    CaH[13C][18O]O2+   2.211e-09   2.028e-09    -8.655    -8.693    -0.037     (0)  
    Ca[13C]O2[18O]   3.642e-10   3.648e-10    -9.439    -9.438     0.001     (0)  
-   H[13C]O[18O]2-   2.089e-10   1.911e-10    -9.680    -9.719    -0.039     (0)  
-   H[13C][18O]2O-   2.089e-10   1.911e-10    -9.680    -9.719    -0.039     (0)  
    H[13C][18O]O[18O]-   2.089e-10   1.911e-10    -9.680    -9.719    -0.039     (0)  
+   H[13C][18O]2O-   2.089e-10   1.911e-10    -9.680    -9.719    -0.039     (0)  
+   H[13C]O[18O]2-   2.089e-10   1.911e-10    -9.680    -9.719    -0.039     (0)  
    [13C]O2[18O]-2   1.868e-10   1.309e-10    -9.729    -9.883    -0.155     (0)  
 [14C](-4)     0.000e+00
-   [14C]H4         0.000e+00   0.000e+00  -137.678  -137.677     0.001     (0)  
+   [14C]H4         0.000e+00   0.000e+00  -139.198  -139.197     0.001     (0)  
 [14C](4)      6.804e-16
    H[14C]O3-       5.496e-16   5.028e-16   -15.260   -15.299    -0.039     (0)  
    [14C]O2         1.144e-16   1.146e-16   -15.942   -15.941     0.001     (0)  
    CaH[14C]O3+     1.161e-17   1.065e-17   -16.935   -16.973    -0.037     (0)  
-   H[14C]O2[18O]-   1.097e-18   1.003e-18   -17.960   -17.999    -0.039     (0)  
-   H[14C]O[18O]O-   1.097e-18   1.003e-18   -17.960   -17.999    -0.039     (0)  
    H[14C][18O]O2-   1.097e-18   1.003e-18   -17.960   -17.999    -0.039     (0)  
-   Ca[14C]O3       6.362e-19   6.373e-19   -18.196   -18.196     0.001     (0)  
+   H[14C]O[18O]O-   1.097e-18   1.003e-18   -17.960   -17.999    -0.039     (0)  
+   H[14C]O2[18O]-   1.097e-18   1.003e-18   -17.960   -17.999    -0.039     (0)  
+   Ca[14C]O3       6.363e-19   6.373e-19   -18.196   -18.196     0.001     (0)  
    [14C]O[18O]     4.756e-19   4.763e-19   -18.323   -18.322     0.001     (0)  
    [14C]O3-2       3.264e-19   2.286e-19   -18.486   -18.641    -0.155     (0)  
    CaH[14C]O2[18O]+   2.316e-20   2.124e-20   -19.635   -19.673    -0.037     (0)  
-   CaH[14C]O[18O]O+   2.316e-20   2.124e-20   -19.635   -19.673    -0.037     (0)  
    CaH[14C][18O]O2+   2.316e-20   2.124e-20   -19.635   -19.673    -0.037     (0)  
+   CaH[14C]O[18O]O+   2.316e-20   2.124e-20   -19.635   -19.673    -0.037     (0)  
    Ca[14C]O2[18O]   3.808e-21   3.815e-21   -20.419   -20.419     0.001     (0)  
-   H[14C]O[18O]2-   2.188e-21   2.002e-21   -20.660   -20.699    -0.039     (0)  
    H[14C][18O]2O-   2.188e-21   2.002e-21   -20.660   -20.699    -0.039     (0)  
    H[14C][18O]O[18O]-   2.188e-21   2.002e-21   -20.660   -20.699    -0.039     (0)  
+   H[14C]O[18O]2-   2.188e-21   2.002e-21   -20.660   -20.699    -0.039     (0)  
    [14C]O2[18O]-2   1.954e-21   1.369e-21   -20.709   -20.864    -0.155     (0)  
 [18O](-2)     1.109e-01
    H2[18O]         1.108e-01   1.991e-03    -0.955    -2.701    -1.746     (0)  
    HCO2[18O]-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    HC[18O]O2-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
+   HCO[18O]O-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-[18O](0)      3.834e-16
-   O[18O]          3.826e-16   3.833e-16   -15.417   -15.417     0.001     (0)  
-   [18O]2          3.817e-19   3.823e-19   -18.418   -18.418     0.001     (0)  
+   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+[18O](0)      2.205e-15
+   O[18O]          2.201e-15   2.204e-15   -14.657   -14.657     0.001     (0)  
+   [18O]2          2.195e-18   2.199e-18   -17.658   -17.658     0.001     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
   [13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
-  [13C]H4(g)     -123.83   -126.69   -2.86  [13C]H4
+  [13C]H4(g)     -125.35   -128.21   -2.86  [13C]H4
   [13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
   [13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
   [14C][18O]2(g)  -19.84    -21.34   -1.50  [14C][18O]2
-  [14C]H4(g)     -134.82   -137.68   -2.86  [14C]H4
+  [14C]H4(g)     -136.34   -139.20   -2.86  [14C]H4
   [14C]O2(g)      -14.47    -15.94   -1.47  [14C]O2
   [14C]O[18O](g)  -16.85    -18.64   -1.79  [14C]O[18O]
-  [18O]2(g)       -16.13    -18.42   -2.29  [18O]2
+  [18O]2(g)       -15.37    -17.66   -2.29  [18O]2
   C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
   Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
   Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
@@ -44409,14 +44399,14 @@ O(0)          1.925e-13
   CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
   CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
   Calcite          -0.01     -8.49   -8.48  CaCO3
-  CH4(g)         -121.88   -124.74   -2.86  CH4
+  CH4(g)         -123.40   -126.26   -2.86  CH4
   CO2(g)           -1.53     -3.00   -1.47  CO2
   CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-  H2(g)           -36.53    -39.68   -3.15  H2
+  H2(g)           -36.91    -40.06   -3.15  H2
   H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
   H2O(g)           -1.51     -0.00    1.51  H2O
-  O2(g)           -10.13    -13.02   -2.89  O2
-  O[18O](g)       -12.83    -15.72   -2.89  O[18O]
+  O2(g)            -9.37    -12.26   -2.89  O2
+  O[18O](g)       -12.07    -14.96   -2.89  O[18O]
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -44486,16 +44476,16 @@ Calcite                                     2.96e-02
      R(18O) H3O+         	 2.04133e-03	         18.019  permil    
      R(18O) O2(aq)       	 1.99520e-03	        -4.9889  permil    
      R(13C) CO2(aq)      	 1.10620e-02	         -10.57  permil    
-     R(14C) CO2(aq)      	 1.13222e-13	         9.6287  pmc       
+     R(14C) CO2(aq)      	 1.13223e-13	         9.6287  pmc       
      R(18O) CO2(aq)      	 2.07916e-03	         36.885  permil    
      R(18O) HCO3-        	 1.99520e-03	        -4.9889  permil    
      R(13C) HCO3-        	 1.11583e-02	        -1.9623  permil    
-     R(14C) HCO3-        	 1.15201e-13	         9.7969  pmc       
+     R(14C) HCO3-        	 1.15202e-13	          9.797  pmc       
      R(18O) CO3-2        	 1.99520e-03	        -4.9889  permil    
      R(13C) CO3-2        	 1.11422e-02	        -3.3946  permil    
-     R(14C) CO3-2        	 1.14870e-13	         9.7688  pmc       
+     R(14C) CO3-2        	 1.14871e-13	         9.7689  pmc       
      R(18O) Calcite      	 2.05264e-03	         23.658  permil    
-     R(13C) Calcite      	 1.11804e-02	       0.014461  permil    
+     R(13C) Calcite      	 1.11804e-02	       0.014462  permil    
      R(14C) Calcite      	 1.15658e-13	         9.8358  pmc       
 
 --------------------------------Isotope Alphas---------------------------------
@@ -44506,12 +44496,12 @@ Calcite                                     2.96e-02
 
 Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
 Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
-Alpha 18O O2(aq)/H2O(l)                           1   -2.2553e-09             0
+Alpha 18O O2(aq)/H2O(l)                           1   -2.2716e-09             0
 Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1   -5.4401e-12             0
+Alpha 18O HCO3-/H2O(l)                            1   -1.7764e-12             0
 Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
 Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1   -1.7905e-09             0
+Alpha 18O CO3-2/H2O(l)                            1   -1.6654e-09             0
 Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
 Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
 Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
@@ -44531,14 +44521,14 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.989      Charge balance
-                                       pe  =  11.274      Adjusted to redox equilibrium
+                                       pe  =  11.469      Adjusted to redox equilibrium
                         Activity of water  =   0.998
                  Ionic strength (mol/kgw)  =   7.138e-03
                        Mass of water (kg)  =   9.971e-01
                  Total alkalinity (eq/kg)  =   4.902e-03
                        Total CO2 (mol/kg)  =   5.840e-03
                          Temperature (°C)  =  25.00
-                  Electrical balance (eq)  =   1.821e-13
+                  Electrical balance (eq)  =   3.125e-13
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
                                Iterations  =   2
                                   Total H  = 1.110126e+02
@@ -44553,14 +44543,14 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
    OH-             1.063e-07   9.713e-08    -6.973    -7.013    -0.039     (0)  
    H2O             5.556e+01   9.980e-01     1.745    -0.001     0.000     18.07
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -124.701  -124.700     0.001     (0)  
+   CH4             0.000e+00   0.000e+00  -126.263  -126.262     0.001     (0)  
 C(4)          5.840e-03
    HCO3-           4.704e-03   4.303e-03    -2.328    -2.366    -0.039     (0)  
    CO2             9.958e-04   9.974e-04    -3.002    -3.001     0.001     (0)  
    CaHCO3+         9.932e-05   9.111e-05    -4.003    -4.040    -0.037     (0)  
    HCO2[18O]-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    HC[18O]O2-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
+   HCO[18O]O-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    CaCO3           5.461e-06   5.470e-06    -5.263    -5.262     0.001     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CO3-2           2.801e-06   1.962e-06    -5.553    -5.707    -0.155     (0)  
@@ -44568,9 +44558,9 @@ C(4)          5.840e-03
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
+   HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HCO[18O]2-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HC[18O]2O-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
-   HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    CO2[18O]-2      1.677e-08   1.175e-08    -7.776    -7.930    -0.155     (0)  
 Ca            2.451e-03
    Ca+2            2.345e-03   1.659e-03    -2.630    -2.780    -0.150     (0)  
@@ -44578,81 +44568,81 @@ Ca            2.451e-03
    CaCO3           5.461e-06   5.470e-06    -5.263    -5.262     0.001     (0)  
    CaH[13C]O3+     1.108e-06   1.017e-06    -5.955    -5.993    -0.037     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    Ca[13C]O3       6.084e-08   6.094e-08    -7.216    -7.215     0.001     (0)  
    CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-H(0)          4.241e-40
-   H2              2.121e-40   2.124e-40   -39.674   -39.673     0.001     (0)  
-O(0)          1.845e-13
-   O2              9.188e-14   9.203e-14   -13.037   -13.036     0.001     (0)  
-   O[18O]          3.666e-16   3.672e-16   -15.436   -15.435     0.001     (0)  
+H(0)          0.000e+00
+   H2              0.000e+00   0.000e+00   -40.064   -40.063     0.001     (0)  
+O(0)          1.114e-12
+   O2              5.546e-13   5.555e-13   -12.256   -12.255     0.001     (0)  
+   O[18O]          2.213e-15   2.217e-15   -14.655   -14.654     0.001     (0)  
 [13C](-4)     0.000e+00
-   [13C]H4         0.000e+00   0.000e+00  -126.657  -126.657     0.001     (0)  
+   [13C]H4         0.000e+00   0.000e+00  -128.219  -128.218     0.001     (0)  
 [13C](4)      6.507e-05
    H[13C]O3-       5.248e-05   4.802e-05    -4.280    -4.319    -0.039     (0)  
    [13C]O2         1.102e-05   1.103e-05    -4.958    -4.957     0.001     (0)  
    CaH[13C]O3+     1.108e-06   1.017e-06    -5.955    -5.993    -0.037     (0)  
    H[13C]O2[18O]-   1.047e-07   9.580e-08    -6.980    -7.019    -0.039     (0)  
-   H[13C]O[18O]O-   1.047e-07   9.580e-08    -6.980    -7.019    -0.039     (0)  
    H[13C][18O]O2-   1.047e-07   9.580e-08    -6.980    -7.019    -0.039     (0)  
+   H[13C]O[18O]O-   1.047e-07   9.580e-08    -6.980    -7.019    -0.039     (0)  
    Ca[13C]O3       6.084e-08   6.094e-08    -7.216    -7.215     0.001     (0)  
    [13C]O[18O]     4.581e-08   4.588e-08    -7.339    -7.338     0.001     (0)  
    [13C]O3-2       3.121e-08   2.187e-08    -7.506    -7.660    -0.155     (0)  
-   CaH[13C]O2[18O]+   2.211e-09   2.028e-09    -8.655    -8.693    -0.037     (0)  
    CaH[13C]O[18O]O+   2.211e-09   2.028e-09    -8.655    -8.693    -0.037     (0)  
    CaH[13C][18O]O2+   2.211e-09   2.028e-09    -8.655    -8.693    -0.037     (0)  
+   CaH[13C]O2[18O]+   2.211e-09   2.028e-09    -8.655    -8.693    -0.037     (0)  
    Ca[13C]O2[18O]   3.642e-10   3.648e-10    -9.439    -9.438     0.001     (0)  
-   H[13C]O[18O]2-   2.089e-10   1.911e-10    -9.680    -9.719    -0.039     (0)  
-   H[13C][18O]2O-   2.089e-10   1.911e-10    -9.680    -9.719    -0.039     (0)  
    H[13C][18O]O[18O]-   2.089e-10   1.911e-10    -9.680    -9.719    -0.039     (0)  
+   H[13C][18O]2O-   2.089e-10   1.911e-10    -9.680    -9.719    -0.039     (0)  
+   H[13C]O[18O]2-   2.089e-10   1.911e-10    -9.680    -9.719    -0.039     (0)  
    [13C]O2[18O]-2   1.868e-10   1.309e-10    -9.729    -9.883    -0.155     (0)  
 [14C](-4)     0.000e+00
-   [14C]H4         0.000e+00   0.000e+00  -137.647  -137.646     0.001     (0)  
+   [14C]H4         0.000e+00   0.000e+00  -139.209  -139.208     0.001     (0)  
 [14C](4)      6.708e-16
-   H[14C]O3-       5.418e-16   4.957e-16   -15.266   -15.305    -0.039     (0)  
+   H[14C]O3-       5.419e-16   4.957e-16   -15.266   -15.305    -0.039     (0)  
    [14C]O2         1.127e-16   1.129e-16   -15.948   -15.947     0.001     (0)  
    CaH[14C]O3+     1.144e-17   1.050e-17   -16.941   -16.979    -0.037     (0)  
-   H[14C]O2[18O]-   1.081e-18   9.891e-19   -17.966   -18.005    -0.039     (0)  
-   H[14C]O[18O]O-   1.081e-18   9.891e-19   -17.966   -18.005    -0.039     (0)  
    H[14C][18O]O2-   1.081e-18   9.891e-19   -17.966   -18.005    -0.039     (0)  
+   H[14C]O[18O]O-   1.081e-18   9.891e-19   -17.966   -18.005    -0.039     (0)  
+   H[14C]O2[18O]-   1.081e-18   9.891e-19   -17.966   -18.005    -0.039     (0)  
    Ca[14C]O3       6.273e-19   6.283e-19   -18.203   -18.202     0.001     (0)  
    [14C]O[18O]     4.688e-19   4.696e-19   -18.329   -18.328     0.001     (0)  
    [14C]O3-2       3.218e-19   2.254e-19   -18.492   -18.647    -0.155     (0)  
    CaH[14C]O2[18O]+   2.283e-20   2.094e-20   -19.642   -19.679    -0.037     (0)  
-   CaH[14C]O[18O]O+   2.283e-20   2.094e-20   -19.642   -19.679    -0.037     (0)  
    CaH[14C][18O]O2+   2.283e-20   2.094e-20   -19.642   -19.679    -0.037     (0)  
+   CaH[14C]O[18O]O+   2.283e-20   2.094e-20   -19.642   -19.679    -0.037     (0)  
    Ca[14C]O2[18O]   3.755e-21   3.761e-21   -20.425   -20.425     0.001     (0)  
+   H[14C][18O]O[18O]-   2.157e-21   1.973e-21   -20.666   -20.705    -0.039     (0)  
    H[14C]O[18O]2-   2.157e-21   1.973e-21   -20.666   -20.705    -0.039     (0)  
    H[14C][18O]2O-   2.157e-21   1.973e-21   -20.666   -20.705    -0.039     (0)  
-   H[14C][18O]O[18O]-   2.157e-21   1.973e-21   -20.666   -20.705    -0.039     (0)  
    [14C]O2[18O]-2   1.926e-21   1.349e-21   -20.715   -20.870    -0.155     (0)  
 [18O](-2)     1.109e-01
    H2[18O]         1.108e-01   1.991e-03    -0.955    -2.701    -1.746     (0)  
    HCO2[18O]-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    HC[18O]O2-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
+   HCO[18O]O-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-[18O](0)      3.674e-16
-   O[18O]          3.666e-16   3.672e-16   -15.436   -15.435     0.001     (0)  
-   [18O]2          3.657e-19   3.663e-19   -18.437   -18.436     0.001     (0)  
+[18O](0)      2.217e-15
+   O[18O]          2.213e-15   2.217e-15   -14.655   -14.654     0.001     (0)  
+   [18O]2          2.208e-18   2.211e-18   -17.656   -17.655     0.001     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
   [13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
-  [13C]H4(g)     -123.80   -126.66   -2.86  [13C]H4
+  [13C]H4(g)     -125.36   -128.22   -2.86  [13C]H4
   [13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
   [13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
   [14C][18O]2(g)  -19.84    -21.35   -1.50  [14C][18O]2
-  [14C]H4(g)     -134.79   -137.65   -2.86  [14C]H4
+  [14C]H4(g)     -136.35   -139.21   -2.86  [14C]H4
   [14C]O2(g)      -14.48    -15.95   -1.47  [14C]O2
   [14C]O[18O](g)  -16.86    -18.65   -1.79  [14C]O[18O]
-  [18O]2(g)       -16.15    -18.44   -2.29  [18O]2
+  [18O]2(g)       -15.37    -17.66   -2.29  [18O]2
   C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
   Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
   Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
@@ -44666,14 +44656,14 @@ O(0)          1.845e-13
   CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
   CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
   Calcite          -0.01     -8.49   -8.48  CaCO3
-  CH4(g)         -121.84   -124.70   -2.86  CH4
+  CH4(g)         -123.40   -126.26   -2.86  CH4
   CO2(g)           -1.53     -3.00   -1.47  CO2
   CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-  H2(g)           -36.52    -39.67   -3.15  H2
+  H2(g)           -36.91    -40.06   -3.15  H2
   H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
   H2O(g)           -1.51     -0.00    1.51  H2O
-  O2(g)           -10.14    -13.04   -2.89  O2
-  O[18O](g)       -12.84    -15.74   -2.89  O[18O]
+  O2(g)            -9.36    -12.26   -2.89  O2
+  O[18O](g)       -12.06    -14.96   -2.89  O[18O]
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -44737,7 +44727,7 @@ Calcite                                     3.01e-02
 
      R(18O)              	 1.99520e-03	        -4.9872  permil    
      R(13C)              	 1.11421e-02	        -3.4097  permil    
-     R(14C)              	 1.13262e-13	          9.632  pmc       
+     R(14C)              	 1.13263e-13	         9.6321  pmc       
      R(18O) H2O(l)       	 1.99520e-03	        -4.9887  permil    
      R(18O) OH-          	 1.92123e-03	        -41.876  permil    
      R(18O) H3O+         	 2.04133e-03	         18.019  permil    
@@ -44747,13 +44737,13 @@ Calcite                                     3.01e-02
      R(18O) CO2(aq)      	 2.07916e-03	         36.885  permil    
      R(18O) HCO3-        	 1.99520e-03	        -4.9887  permil    
      R(13C) HCO3-        	 1.11586e-02	        -1.9337  permil    
-     R(14C) HCO3-        	 1.13597e-13	         9.6605  pmc       
+     R(14C) HCO3-        	 1.13597e-13	         9.6606  pmc       
      R(18O) CO3-2        	 1.99520e-03	        -4.9887  permil    
      R(13C) CO3-2        	 1.11426e-02	         -3.366  permil    
-     R(14C) CO3-2        	 1.13271e-13	         9.6328  pmc       
+     R(14C) CO3-2        	 1.13272e-13	         9.6329  pmc       
      R(18O) Calcite      	 2.05264e-03	         23.658  permil    
      R(13C) Calcite      	 1.11807e-02	       0.043097  permil    
-     R(14C) Calcite      	 1.14047e-13	         9.6988  pmc       
+     R(14C) Calcite      	 1.14048e-13	         9.6989  pmc       
 
 --------------------------------Isotope Alphas---------------------------------
 
@@ -44763,12 +44753,12 @@ Calcite                                     3.01e-02
 
 Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
 Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
-Alpha 18O O2(aq)/H2O(l)                           1   -2.2732e-09             0
+Alpha 18O O2(aq)/H2O(l)                           1   -2.2908e-09             0
 Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1   -2.4425e-12             0
+Alpha 18O HCO3-/H2O(l)                            1   -7.9936e-12             0
 Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
 Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1   -1.6476e-09             0
+Alpha 18O CO3-2/H2O(l)                            1   -1.5935e-09             0
 Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
 Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
 Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
@@ -44788,14 +44778,14 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.989      Charge balance
-                                       pe  =  11.267      Adjusted to redox equilibrium
+                                       pe  =  11.467      Adjusted to redox equilibrium
                         Activity of water  =   0.998
                  Ionic strength (mol/kgw)  =   7.138e-03
                        Mass of water (kg)  =   9.971e-01
                  Total alkalinity (eq/kg)  =   4.902e-03
                        Total CO2 (mol/kg)  =   5.840e-03
                          Temperature (°C)  =  25.00
-                  Electrical balance (eq)  =   1.821e-13
+                  Electrical balance (eq)  =   3.125e-13
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
                                Iterations  =   2
                                   Total H  = 1.110126e+02
@@ -44810,24 +44800,24 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
    OH-             1.063e-07   9.713e-08    -6.973    -7.013    -0.039     (0)  
    H2O             5.556e+01   9.980e-01     1.745    -0.001     0.000     18.07
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -124.646  -124.645     0.001     (0)  
+   CH4             0.000e+00   0.000e+00  -126.248  -126.247     0.001     (0)  
 C(4)          5.840e-03
    HCO3-           4.704e-03   4.303e-03    -2.328    -2.366    -0.039     (0)  
    CO2             9.958e-04   9.974e-04    -3.002    -3.001     0.001     (0)  
    CaHCO3+         9.932e-05   9.111e-05    -4.003    -4.040    -0.037     (0)  
-   HCO2[18O]-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    HC[18O]O2-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
+   HCO[18O]O-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
+   HCO2[18O]-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    CaCO3           5.461e-06   5.470e-06    -5.263    -5.262     0.001     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CO3-2           2.801e-06   1.962e-06    -5.553    -5.707    -0.155     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
+   HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HCO[18O]2-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HC[18O]2O-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
-   HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    CO2[18O]-2      1.677e-08   1.175e-08    -7.776    -7.930    -0.155     (0)  
 Ca            2.451e-03
    Ca+2            2.345e-03   1.659e-03    -2.630    -2.780    -0.150     (0)  
@@ -44835,50 +44825,50 @@ Ca            2.451e-03
    CaCO3           5.461e-06   5.470e-06    -5.263    -5.262     0.001     (0)  
    CaH[13C]O3+     1.108e-06   1.017e-06    -5.955    -5.993    -0.037     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    Ca[13C]O3       6.084e-08   6.095e-08    -7.216    -7.215     0.001     (0)  
    CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-H(0)          4.378e-40
-   H2              2.189e-40   2.192e-40   -39.660   -39.659     0.001     (0)  
-O(0)          1.731e-13
-   O2              8.623e-14   8.637e-14   -13.064   -13.064     0.001     (0)  
-   O[18O]          3.441e-16   3.447e-16   -15.463   -15.463     0.001     (0)  
+H(0)          0.000e+00
+   H2              0.000e+00   0.000e+00   -40.060   -40.060     0.001     (0)  
+O(0)          1.095e-12
+   O2              5.454e-13   5.463e-13   -12.263   -12.263     0.001     (0)  
+   O[18O]          2.176e-15   2.180e-15   -14.662   -14.662     0.001     (0)  
 [13C](-4)     0.000e+00
-   [13C]H4         0.000e+00   0.000e+00  -126.602  -126.601     0.001     (0)  
+   [13C]H4         0.000e+00   0.000e+00  -128.204  -128.204     0.001     (0)  
 [13C](4)      6.507e-05
    H[13C]O3-       5.248e-05   4.802e-05    -4.280    -4.319    -0.039     (0)  
    [13C]O2         1.102e-05   1.103e-05    -4.958    -4.957     0.001     (0)  
    CaH[13C]O3+     1.108e-06   1.017e-06    -5.955    -5.993    -0.037     (0)  
-   H[13C]O2[18O]-   1.047e-07   9.580e-08    -6.980    -7.019    -0.039     (0)  
-   H[13C]O[18O]O-   1.047e-07   9.580e-08    -6.980    -7.019    -0.039     (0)  
    H[13C][18O]O2-   1.047e-07   9.580e-08    -6.980    -7.019    -0.039     (0)  
+   H[13C]O[18O]O-   1.047e-07   9.580e-08    -6.980    -7.019    -0.039     (0)  
+   H[13C]O2[18O]-   1.047e-07   9.580e-08    -6.980    -7.019    -0.039     (0)  
    Ca[13C]O3       6.084e-08   6.095e-08    -7.216    -7.215     0.001     (0)  
    [13C]O[18O]     4.581e-08   4.588e-08    -7.339    -7.338     0.001     (0)  
    [13C]O3-2       3.121e-08   2.187e-08    -7.506    -7.660    -0.155     (0)  
+   CaH[13C][18O]O2+   2.211e-09   2.028e-09    -8.655    -8.693    -0.037     (0)  
    CaH[13C]O2[18O]+   2.211e-09   2.028e-09    -8.655    -8.693    -0.037     (0)  
    CaH[13C]O[18O]O+   2.211e-09   2.028e-09    -8.655    -8.693    -0.037     (0)  
-   CaH[13C][18O]O2+   2.211e-09   2.028e-09    -8.655    -8.693    -0.037     (0)  
    Ca[13C]O2[18O]   3.642e-10   3.648e-10    -9.439    -9.438     0.001     (0)  
-   H[13C]O[18O]2-   2.089e-10   1.911e-10    -9.680    -9.719    -0.039     (0)  
-   H[13C][18O]2O-   2.089e-10   1.911e-10    -9.680    -9.719    -0.039     (0)  
    H[13C][18O]O[18O]-   2.089e-10   1.911e-10    -9.680    -9.719    -0.039     (0)  
+   H[13C][18O]2O-   2.089e-10   1.911e-10    -9.680    -9.719    -0.039     (0)  
+   H[13C]O[18O]2-   2.089e-10   1.911e-10    -9.680    -9.719    -0.039     (0)  
    [13C]O2[18O]-2   1.868e-10   1.309e-10    -9.729    -9.883    -0.155     (0)  
 [14C](-4)     0.000e+00
-   [14C]H4         0.000e+00   0.000e+00  -137.598  -137.597     0.001     (0)  
+   [14C]H4         0.000e+00   0.000e+00  -139.200  -139.200     0.001     (0)  
 [14C](4)      6.614e-16
    H[14C]O3-       5.343e-16   4.888e-16   -15.272   -15.311    -0.039     (0)  
    [14C]O2         1.112e-16   1.114e-16   -15.954   -15.953     0.001     (0)  
    CaH[14C]O3+     1.128e-17   1.035e-17   -16.948   -16.985    -0.037     (0)  
-   H[14C]O2[18O]-   1.066e-18   9.753e-19   -17.972   -18.011    -0.039     (0)  
-   H[14C]O[18O]O-   1.066e-18   9.753e-19   -17.972   -18.011    -0.039     (0)  
    H[14C][18O]O2-   1.066e-18   9.753e-19   -17.972   -18.011    -0.039     (0)  
+   H[14C]O[18O]O-   1.066e-18   9.753e-19   -17.972   -18.011    -0.039     (0)  
+   H[14C]O2[18O]-   1.066e-18   9.753e-19   -17.972   -18.011    -0.039     (0)  
    Ca[14C]O3       6.185e-19   6.195e-19   -18.209   -18.208     0.001     (0)  
    [14C]O[18O]     4.623e-19   4.631e-19   -18.335   -18.334     0.001     (0)  
    [14C]O3-2       3.173e-19   2.223e-19   -18.499   -18.653    -0.155     (0)  
    CaH[14C]O2[18O]+   2.251e-20   2.065e-20   -19.648   -19.685    -0.037     (0)  
-   CaH[14C]O[18O]O+   2.251e-20   2.065e-20   -19.648   -19.685    -0.037     (0)  
    CaH[14C][18O]O2+   2.251e-20   2.065e-20   -19.648   -19.685    -0.037     (0)  
+   CaH[14C]O[18O]O+   2.251e-20   2.065e-20   -19.648   -19.685    -0.037     (0)  
    Ca[14C]O2[18O]   3.702e-21   3.708e-21   -20.432   -20.431     0.001     (0)  
    H[14C]O[18O]2-   2.127e-21   1.946e-21   -20.672   -20.711    -0.039     (0)  
    H[14C][18O]2O-   2.127e-21   1.946e-21   -20.672   -20.711    -0.039     (0)  
@@ -44887,29 +44877,29 @@ O(0)          1.731e-13
 [18O](-2)     1.109e-01
    H2[18O]         1.108e-01   1.991e-03    -0.955    -2.701    -1.746     (0)  
    HCO2[18O]-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    HC[18O]O2-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
+   HCO[18O]O-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-[18O](0)      3.448e-16
-   O[18O]          3.441e-16   3.447e-16   -15.463   -15.463     0.001     (0)  
-   [18O]2          3.433e-19   3.438e-19   -18.464   -18.464     0.001     (0)  
+   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+[18O](0)      2.181e-15
+   O[18O]          2.176e-15   2.180e-15   -14.662   -14.662     0.001     (0)  
+   [18O]2          2.171e-18   2.175e-18   -17.663   -17.663     0.001     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
   [13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
-  [13C]H4(g)     -123.74   -126.60   -2.86  [13C]H4
+  [13C]H4(g)     -125.34   -128.20   -2.86  [13C]H4
   [13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
   [13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
   [14C][18O]2(g)  -19.85    -21.35   -1.50  [14C][18O]2
-  [14C]H4(g)     -134.74   -137.60   -2.86  [14C]H4
+  [14C]H4(g)     -136.34   -139.20   -2.86  [14C]H4
   [14C]O2(g)      -14.48    -15.95   -1.47  [14C]O2
   [14C]O[18O](g)  -16.87    -18.65   -1.79  [14C]O[18O]
-  [18O]2(g)       -16.17    -18.46   -2.29  [18O]2
+  [18O]2(g)       -15.37    -17.66   -2.29  [18O]2
   C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
   Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
   Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
@@ -44923,14 +44913,14 @@ O(0)          1.731e-13
   CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
   CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
   Calcite          -0.01     -8.49   -8.48  CaCO3
-  CH4(g)         -121.79   -124.65   -2.86  CH4
+  CH4(g)         -123.39   -126.25   -2.86  CH4
   CO2(g)           -1.53     -3.00   -1.47  CO2
   CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-  H2(g)           -36.51    -39.66   -3.15  H2
+  H2(g)           -36.91    -40.06   -3.15  H2
   H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
   H2O(g)           -1.51     -0.00    1.51  H2O
-  O2(g)           -10.17    -13.06   -2.89  O2
-  O[18O](g)       -12.87    -15.76   -2.89  O[18O]
+  O2(g)            -9.37    -12.26   -2.89  O2
+  O[18O](g)       -12.07    -14.96   -2.89  O[18O]
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -44994,23 +44984,23 @@ Calcite                                     3.06e-02
 
      R(18O)              	 1.99520e-03	        -4.9871  permil    
      R(13C)              	 1.11424e-02	         -3.382  permil    
-     R(14C)              	 1.11706e-13	         9.4998  pmc       
+     R(14C)              	 1.11707e-13	         9.4998  pmc       
      R(18O) H2O(l)       	 1.99520e-03	        -4.9886  permil    
      R(18O) OH-          	 1.92123e-03	        -41.876  permil    
      R(18O) H3O+         	 2.04133e-03	         18.019  permil    
      R(18O) O2(aq)       	 1.99520e-03	        -4.9886  permil    
      R(13C) CO2(aq)      	 1.10626e-02	        -10.514  permil    
-     R(14C) CO2(aq)      	 1.10112e-13	         9.3642  pmc       
+     R(14C) CO2(aq)      	 1.10113e-13	         9.3642  pmc       
      R(18O) CO2(aq)      	 2.07916e-03	         36.886  permil    
      R(18O) HCO3-        	 1.99520e-03	        -4.9886  permil    
      R(13C) HCO3-        	 1.11589e-02	        -1.9059  permil    
-     R(14C) HCO3-        	 1.12036e-13	         9.5278  pmc       
+     R(14C) HCO3-        	 1.12037e-13	         9.5279  pmc       
      R(18O) CO3-2        	 1.99520e-03	        -4.9886  permil    
      R(13C) CO3-2        	 1.11429e-02	        -3.3383  permil    
-     R(14C) CO3-2        	 1.11715e-13	         9.5005  pmc       
+     R(14C) CO3-2        	 1.11716e-13	         9.5005  pmc       
      R(18O) Calcite      	 2.05264e-03	         23.658  permil    
-     R(13C) Calcite      	 1.11810e-02	       0.070946  permil    
-     R(14C) Calcite      	 1.12481e-13	         9.5656  pmc       
+     R(13C) Calcite      	 1.11810e-02	       0.070947  permil    
+     R(14C) Calcite      	 1.12481e-13	         9.5657  pmc       
 
 --------------------------------Isotope Alphas---------------------------------
 
@@ -45020,12 +45010,12 @@ Calcite                                     3.06e-02
 
 Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
 Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
-Alpha 18O O2(aq)/H2O(l)                           1   -2.2807e-09             0
+Alpha 18O O2(aq)/H2O(l)                           1   -2.2643e-09             0
 Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1   -1.9984e-12             0
+Alpha 18O HCO3-/H2O(l)                            1   -6.3283e-12             0
 Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
 Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1   -1.7109e-09             0
+Alpha 18O CO3-2/H2O(l)                            1   -1.7243e-09             0
 Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
 Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
 Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
@@ -45045,14 +45035,14 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.989      Charge balance
-                                       pe  =  11.277      Adjusted to redox equilibrium
+                                       pe  =  11.469      Adjusted to redox equilibrium
                         Activity of water  =   0.998
                  Ionic strength (mol/kgw)  =   7.138e-03
                        Mass of water (kg)  =   9.971e-01
                  Total alkalinity (eq/kg)  =   4.902e-03
                        Total CO2 (mol/kg)  =   5.840e-03
                          Temperature (°C)  =  25.00
-                  Electrical balance (eq)  =   1.821e-13
+                  Electrical balance (eq)  =   3.125e-13
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
                                Iterations  =   2
                                   Total H  = 1.110126e+02
@@ -45067,13 +45057,13 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
    OH-             1.063e-07   9.713e-08    -6.973    -7.013    -0.039     (0)  
    H2O             5.556e+01   9.980e-01     1.745    -0.001     0.000     18.07
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -124.728  -124.728     0.001     (0)  
+   CH4             0.000e+00   0.000e+00  -126.267  -126.267     0.001     (0)  
 C(4)          5.840e-03
    HCO3-           4.704e-03   4.303e-03    -2.328    -2.366    -0.039     (0)  
    CO2             9.958e-04   9.974e-04    -3.002    -3.001     0.001     (0)  
    CaHCO3+         9.932e-05   9.111e-05    -4.003    -4.040    -0.037     (0)  
-   HCO2[18O]-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    HCO[18O]O-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
+   HCO2[18O]-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    HC[18O]O2-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    CaCO3           5.461e-06   5.470e-06    -5.263    -5.262     0.001     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
@@ -45082,9 +45072,9 @@ C(4)          5.840e-03
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
+   HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HCO[18O]2-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HC[18O]2O-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
-   HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    CO2[18O]-2      1.677e-08   1.175e-08    -7.776    -7.930    -0.155     (0)  
 Ca            2.451e-03
    Ca+2            2.345e-03   1.659e-03    -2.630    -2.780    -0.150     (0)  
@@ -45092,23 +45082,23 @@ Ca            2.451e-03
    CaCO3           5.461e-06   5.470e-06    -5.263    -5.262     0.001     (0)  
    CaH[13C]O3+     1.108e-06   1.017e-06    -5.955    -5.993    -0.037     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    Ca[13C]O3       6.085e-08   6.095e-08    -7.216    -7.215     0.001     (0)  
    CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-H(0)          4.175e-40
-   H2              2.087e-40   2.091e-40   -39.680   -39.680     0.001     (0)  
-O(0)          1.904e-13
-   O2              9.481e-14   9.497e-14   -13.023   -13.022     0.001     (0)  
-   O[18O]          3.783e-16   3.790e-16   -15.422   -15.421     0.001     (0)  
+H(0)          0.000e+00
+   H2              0.000e+00   0.000e+00   -40.065   -40.064     0.001     (0)  
+O(0)          1.120e-12
+   O2              5.575e-13   5.584e-13   -12.254   -12.253     0.001     (0)  
+   O[18O]          2.225e-15   2.228e-15   -14.653   -14.652     0.001     (0)  
 [13C](-4)     0.000e+00
-   [13C]H4         0.000e+00   0.000e+00  -126.685  -126.684     0.001     (0)  
+   [13C]H4         0.000e+00   0.000e+00  -128.223  -128.223     0.001     (0)  
 [13C](4)      6.507e-05
    H[13C]O3-       5.249e-05   4.802e-05    -4.280    -4.319    -0.039     (0)  
    [13C]O2         1.102e-05   1.103e-05    -4.958    -4.957     0.001     (0)  
    CaH[13C]O3+     1.108e-06   1.017e-06    -5.955    -5.993    -0.037     (0)  
-   H[13C]O2[18O]-   1.047e-07   9.581e-08    -6.980    -7.019    -0.039     (0)  
    H[13C]O[18O]O-   1.047e-07   9.581e-08    -6.980    -7.019    -0.039     (0)  
+   H[13C]O2[18O]-   1.047e-07   9.581e-08    -6.980    -7.019    -0.039     (0)  
    H[13C][18O]O2-   1.047e-07   9.581e-08    -6.980    -7.019    -0.039     (0)  
    Ca[13C]O3       6.085e-08   6.095e-08    -7.216    -7.215     0.001     (0)  
    [13C]O[18O]     4.581e-08   4.588e-08    -7.339    -7.338     0.001     (0)  
@@ -45117,56 +45107,56 @@ O(0)          1.904e-13
    CaH[13C]O[18O]O+   2.211e-09   2.029e-09    -8.655    -8.693    -0.037     (0)  
    CaH[13C][18O]O2+   2.211e-09   2.029e-09    -8.655    -8.693    -0.037     (0)  
    Ca[13C]O2[18O]   3.642e-10   3.648e-10    -9.439    -9.438     0.001     (0)  
-   H[13C]O[18O]2-   2.089e-10   1.912e-10    -9.680    -9.719    -0.039     (0)  
-   H[13C][18O]2O-   2.089e-10   1.912e-10    -9.680    -9.719    -0.039     (0)  
    H[13C][18O]O[18O]-   2.089e-10   1.912e-10    -9.680    -9.719    -0.039     (0)  
+   H[13C][18O]2O-   2.089e-10   1.912e-10    -9.680    -9.719    -0.039     (0)  
+   H[13C]O[18O]2-   2.089e-10   1.912e-10    -9.680    -9.719    -0.039     (0)  
    [13C]O2[18O]-2   1.868e-10   1.309e-10    -9.729    -9.883    -0.155     (0)  
 [14C](-4)     0.000e+00
-   [14C]H4         0.000e+00   0.000e+00  -137.687  -137.686     0.001     (0)  
+   [14C]H4         0.000e+00   0.000e+00  -139.225  -139.225     0.001     (0)  
 [14C](4)      6.524e-16
    H[14C]O3-       5.270e-16   4.821e-16   -15.278   -15.317    -0.039     (0)  
    [14C]O2         1.097e-16   1.098e-16   -15.960   -15.959     0.001     (0)  
    CaH[14C]O3+     1.113e-17   1.021e-17   -16.954   -16.991    -0.037     (0)  
-   H[14C]O2[18O]-   1.051e-18   9.619e-19   -17.978   -18.017    -0.039     (0)  
-   H[14C]O[18O]O-   1.051e-18   9.619e-19   -17.978   -18.017    -0.039     (0)  
    H[14C][18O]O2-   1.051e-18   9.619e-19   -17.978   -18.017    -0.039     (0)  
+   H[14C]O[18O]O-   1.051e-18   9.619e-19   -17.978   -18.017    -0.039     (0)  
+   H[14C]O2[18O]-   1.051e-18   9.619e-19   -17.978   -18.017    -0.039     (0)  
    Ca[14C]O3       6.100e-19   6.110e-19   -18.215   -18.214     0.001     (0)  
    [14C]O[18O]     4.560e-19   4.567e-19   -18.341   -18.340     0.001     (0)  
    [14C]O3-2       3.129e-19   2.192e-19   -18.505   -18.659    -0.155     (0)  
    CaH[14C]O2[18O]+   2.220e-20   2.037e-20   -19.654   -19.691    -0.037     (0)  
-   CaH[14C]O[18O]O+   2.220e-20   2.037e-20   -19.654   -19.691    -0.037     (0)  
    CaH[14C][18O]O2+   2.220e-20   2.037e-20   -19.654   -19.691    -0.037     (0)  
+   CaH[14C]O[18O]O+   2.220e-20   2.037e-20   -19.654   -19.691    -0.037     (0)  
    Ca[14C]O2[18O]   3.651e-21   3.657e-21   -20.438   -20.437     0.001     (0)  
-   H[14C]O[18O]2-   2.098e-21   1.919e-21   -20.678   -20.717    -0.039     (0)  
    H[14C][18O]2O-   2.098e-21   1.919e-21   -20.678   -20.717    -0.039     (0)  
    H[14C][18O]O[18O]-   2.098e-21   1.919e-21   -20.678   -20.717    -0.039     (0)  
+   H[14C]O[18O]2-   2.098e-21   1.919e-21   -20.678   -20.717    -0.039     (0)  
    [14C]O2[18O]-2   1.873e-21   1.312e-21   -20.727   -20.882    -0.155     (0)  
 [18O](-2)     1.109e-01
    H2[18O]         1.108e-01   1.991e-03    -0.955    -2.701    -1.746     (0)  
    HCO2[18O]-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    HC[18O]O2-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
+   HCO[18O]O-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-[18O](0)      3.791e-16
-   O[18O]          3.783e-16   3.790e-16   -15.422   -15.421     0.001     (0)  
-   [18O]2          3.774e-19   3.780e-19   -18.423   -18.422     0.001     (0)  
+[18O](0)      2.229e-15
+   O[18O]          2.225e-15   2.228e-15   -14.653   -14.652     0.001     (0)  
+   [18O]2          2.219e-18   2.223e-18   -17.654   -17.653     0.001     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
   [13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
-  [13C]H4(g)     -123.82   -126.68   -2.86  [13C]H4
+  [13C]H4(g)     -125.36   -128.22   -2.86  [13C]H4
   [13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
   [13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
   [14C][18O]2(g)  -19.86    -21.36   -1.50  [14C][18O]2
-  [14C]H4(g)     -134.83   -137.69   -2.86  [14C]H4
+  [14C]H4(g)     -136.36   -139.22   -2.86  [14C]H4
   [14C]O2(g)      -14.49    -15.96   -1.47  [14C]O2
   [14C]O[18O](g)  -16.87    -18.66   -1.79  [14C]O[18O]
-  [18O]2(g)       -16.13    -18.42   -2.29  [18O]2
+  [18O]2(g)       -15.36    -17.65   -2.29  [18O]2
   C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
   Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
   Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
@@ -45180,14 +45170,14 @@ O(0)          1.904e-13
   CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
   CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
   Calcite          -0.01     -8.49   -8.48  CaCO3
-  CH4(g)         -121.87   -124.73   -2.86  CH4
+  CH4(g)         -123.41   -126.27   -2.86  CH4
   CO2(g)           -1.53     -3.00   -1.47  CO2
   CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-  H2(g)           -36.53    -39.68   -3.15  H2
+  H2(g)           -36.91    -40.06   -3.15  H2
   H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
   H2O(g)           -1.51     -0.00    1.51  H2O
-  O2(g)           -10.13    -13.02   -2.89  O2
-  O[18O](g)       -12.83    -15.72   -2.89  O[18O]
+  O2(g)            -9.36    -12.25   -2.89  O2
+  O[18O](g)       -12.06    -14.95   -2.89  O[18O]
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -45251,23 +45241,23 @@ Calcite                                     3.11e-02
 
      R(18O)              	 1.99520e-03	        -4.9869  permil    
      R(13C)              	 1.11427e-02	         -3.355  permil    
-     R(14C)              	 1.10193e-13	          9.371  pmc       
+     R(14C)              	 1.10194e-13	         9.3711  pmc       
      R(18O) H2O(l)       	 1.99520e-03	        -4.9885  permil    
      R(18O) OH-          	 1.92123e-03	        -41.876  permil    
      R(18O) H3O+         	 2.04133e-03	         18.019  permil    
      R(18O) O2(aq)       	 1.99520e-03	        -4.9885  permil    
      R(13C) CO2(aq)      	 1.10629e-02	        -10.488  permil    
-     R(14C) CO2(aq)      	 1.08620e-13	         9.2373  pmc       
+     R(14C) CO2(aq)      	 1.08621e-13	         9.2374  pmc       
      R(18O) CO2(aq)      	 2.07916e-03	         36.886  permil    
      R(18O) HCO3-        	 1.99520e-03	        -4.9885  permil    
      R(13C) HCO3-        	 1.11592e-02	        -1.8789  permil    
-     R(14C) HCO3-        	 1.10518e-13	         9.3987  pmc       
+     R(14C) HCO3-        	 1.10519e-13	         9.3988  pmc       
      R(18O) CO3-2        	 1.99520e-03	        -4.9885  permil    
      R(13C) CO3-2        	 1.11432e-02	        -3.3113  permil    
-     R(14C) CO3-2        	 1.10201e-13	         9.3718  pmc       
+     R(14C) CO3-2        	 1.10202e-13	         9.3718  pmc       
      R(18O) Calcite      	 2.05264e-03	         23.658  permil    
-     R(13C) Calcite      	 1.11813e-02	       0.098041  permil    
-     R(14C) Calcite      	 1.10957e-13	          9.436  pmc       
+     R(13C) Calcite      	 1.11813e-02	       0.098042  permil    
+     R(14C) Calcite      	 1.10957e-13	         9.4361  pmc       
 
 --------------------------------Isotope Alphas---------------------------------
 
@@ -45277,12 +45267,12 @@ Calcite                                     3.11e-02
 
 Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
 Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
-Alpha 18O O2(aq)/H2O(l)                           1   -2.2471e-09             0
+Alpha 18O O2(aq)/H2O(l)                           1   -2.2308e-09             0
 Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1    -4.774e-12             0
+Alpha 18O HCO3-/H2O(l)                            1   -5.4401e-12             0
 Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
 Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1    -1.675e-09             0
+Alpha 18O CO3-2/H2O(l)                            1   -1.6884e-09             0
 Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
 Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
 Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
@@ -45302,14 +45292,14 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.989      Charge balance
-                                       pe  =  11.264      Adjusted to redox equilibrium
+                                       pe  =  11.467      Adjusted to redox equilibrium
                         Activity of water  =   0.998
                  Ionic strength (mol/kgw)  =   7.138e-03
                        Mass of water (kg)  =   9.971e-01
                  Total alkalinity (eq/kg)  =   4.902e-03
                        Total CO2 (mol/kg)  =   5.840e-03
                          Temperature (°C)  =  25.00
-                  Electrical balance (eq)  =   1.821e-13
+                  Electrical balance (eq)  =   3.125e-13
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
                                Iterations  =   2
                                   Total H  = 1.110126e+02
@@ -45324,24 +45314,24 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
    OH-             1.063e-07   9.713e-08    -6.973    -7.013    -0.039     (0)  
    H2O             5.556e+01   9.980e-01     1.745    -0.001     0.000     18.07
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -124.625  -124.624     0.001     (0)  
+   CH4             0.000e+00   0.000e+00  -126.245  -126.244     0.001     (0)  
 C(4)          5.840e-03
    HCO3-           4.704e-03   4.303e-03    -2.328    -2.366    -0.039     (0)  
    CO2             9.958e-04   9.974e-04    -3.002    -3.001     0.001     (0)  
    CaHCO3+         9.932e-05   9.111e-05    -4.003    -4.040    -0.037     (0)  
    HCO2[18O]-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    HC[18O]O2-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
+   HCO[18O]O-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    CaCO3           5.461e-06   5.470e-06    -5.263    -5.262     0.001     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CO3-2           2.801e-06   1.962e-06    -5.553    -5.707    -0.155     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
+   HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HCO[18O]2-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HC[18O]2O-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
-   HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    CO2[18O]-2      1.677e-08   1.175e-08    -7.776    -7.930    -0.155     (0)  
 Ca            2.451e-03
    Ca+2            2.345e-03   1.659e-03    -2.630    -2.780    -0.150     (0)  
@@ -45349,81 +45339,81 @@ Ca            2.451e-03
    CaCO3           5.461e-06   5.470e-06    -5.263    -5.262     0.001     (0)  
    CaH[13C]O3+     1.108e-06   1.017e-06    -5.955    -5.993    -0.037     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    Ca[13C]O3       6.085e-08   6.095e-08    -7.216    -7.215     0.001     (0)  
    CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-H(0)          4.432e-40
-   H2              2.216e-40   2.220e-40   -39.654   -39.654     0.001     (0)  
-O(0)          1.689e-13
-   O2              8.412e-14   8.426e-14   -13.075   -13.074     0.001     (0)  
-   O[18O]          3.357e-16   3.362e-16   -15.474   -15.473     0.001     (0)  
+H(0)          0.000e+00
+   H2              0.000e+00   0.000e+00   -40.059   -40.059     0.001     (0)  
+O(0)          1.091e-12
+   O2              5.432e-13   5.441e-13   -12.265   -12.264     0.001     (0)  
+   O[18O]          2.168e-15   2.171e-15   -14.664   -14.663     0.001     (0)  
 [13C](-4)     0.000e+00
-   [13C]H4         0.000e+00   0.000e+00  -126.581  -126.580     0.001     (0)  
+   [13C]H4         0.000e+00   0.000e+00  -128.201  -128.200     0.001     (0)  
 [13C](4)      6.507e-05
    H[13C]O3-       5.249e-05   4.802e-05    -4.280    -4.319    -0.039     (0)  
    [13C]O2         1.102e-05   1.103e-05    -4.958    -4.957     0.001     (0)  
    CaH[13C]O3+     1.108e-06   1.017e-06    -5.955    -5.993    -0.037     (0)  
    H[13C]O2[18O]-   1.047e-07   9.581e-08    -6.980    -7.019    -0.039     (0)  
-   H[13C]O[18O]O-   1.047e-07   9.581e-08    -6.980    -7.019    -0.039     (0)  
    H[13C][18O]O2-   1.047e-07   9.581e-08    -6.980    -7.019    -0.039     (0)  
+   H[13C]O[18O]O-   1.047e-07   9.581e-08    -6.980    -7.019    -0.039     (0)  
    Ca[13C]O3       6.085e-08   6.095e-08    -7.216    -7.215     0.001     (0)  
    [13C]O[18O]     4.581e-08   4.589e-08    -7.339    -7.338     0.001     (0)  
    [13C]O3-2       3.121e-08   2.187e-08    -7.506    -7.660    -0.155     (0)  
-   CaH[13C]O2[18O]+   2.211e-09   2.029e-09    -8.655    -8.693    -0.037     (0)  
    CaH[13C]O[18O]O+   2.211e-09   2.029e-09    -8.655    -8.693    -0.037     (0)  
    CaH[13C][18O]O2+   2.211e-09   2.029e-09    -8.655    -8.693    -0.037     (0)  
+   CaH[13C]O2[18O]+   2.211e-09   2.029e-09    -8.655    -8.693    -0.037     (0)  
    Ca[13C]O2[18O]   3.642e-10   3.648e-10    -9.439    -9.438     0.001     (0)  
-   H[13C]O[18O]2-   2.089e-10   1.912e-10    -9.680    -9.719    -0.039     (0)  
-   H[13C][18O]2O-   2.089e-10   1.912e-10    -9.680    -9.719    -0.039     (0)  
    H[13C][18O]O[18O]-   2.089e-10   1.912e-10    -9.680    -9.719    -0.039     (0)  
+   H[13C][18O]2O-   2.089e-10   1.912e-10    -9.680    -9.719    -0.039     (0)  
+   H[13C]O[18O]2-   2.089e-10   1.912e-10    -9.680    -9.719    -0.039     (0)  
    [13C]O2[18O]-2   1.868e-10   1.309e-10    -9.729    -9.883    -0.155     (0)  
 [14C](-4)     0.000e+00
-   [14C]H4         0.000e+00   0.000e+00  -137.589  -137.588     0.001     (0)  
+   [14C]H4         0.000e+00   0.000e+00  -139.209  -139.208     0.001     (0)  
 [14C](4)      6.435e-16
    H[14C]O3-       5.198e-16   4.756e-16   -15.284   -15.323    -0.039     (0)  
    [14C]O2         1.082e-16   1.083e-16   -15.966   -15.965     0.001     (0)  
    CaH[14C]O3+     1.098e-17   1.007e-17   -16.960   -16.997    -0.037     (0)  
-   H[14C]O2[18O]-   1.037e-18   9.489e-19   -17.984   -18.023    -0.039     (0)  
-   H[14C]O[18O]O-   1.037e-18   9.489e-19   -17.984   -18.023    -0.039     (0)  
    H[14C][18O]O2-   1.037e-18   9.489e-19   -17.984   -18.023    -0.039     (0)  
+   H[14C]O[18O]O-   1.037e-18   9.489e-19   -17.984   -18.023    -0.039     (0)  
+   H[14C]O2[18O]-   1.037e-18   9.489e-19   -17.984   -18.023    -0.039     (0)  
    Ca[14C]O3       6.018e-19   6.028e-19   -18.221   -18.220     0.001     (0)  
    [14C]O[18O]     4.498e-19   4.505e-19   -18.347   -18.346     0.001     (0)  
    [14C]O3-2       3.087e-19   2.163e-19   -18.510   -18.665    -0.155     (0)  
    CaH[14C]O2[18O]+   2.190e-20   2.009e-20   -19.660   -19.697    -0.037     (0)  
-   CaH[14C]O[18O]O+   2.190e-20   2.009e-20   -19.660   -19.697    -0.037     (0)  
    CaH[14C][18O]O2+   2.190e-20   2.009e-20   -19.660   -19.697    -0.037     (0)  
+   CaH[14C]O[18O]O+   2.190e-20   2.009e-20   -19.660   -19.697    -0.037     (0)  
    Ca[14C]O2[18O]   3.602e-21   3.608e-21   -20.443   -20.443     0.001     (0)  
+   H[14C][18O]O[18O]-   2.069e-21   1.893e-21   -20.684   -20.723    -0.039     (0)  
    H[14C]O[18O]2-   2.069e-21   1.893e-21   -20.684   -20.723    -0.039     (0)  
    H[14C][18O]2O-   2.069e-21   1.893e-21   -20.684   -20.723    -0.039     (0)  
-   H[14C][18O]O[18O]-   2.069e-21   1.893e-21   -20.684   -20.723    -0.039     (0)  
    [14C]O2[18O]-2   1.848e-21   1.294e-21   -20.733   -20.888    -0.155     (0)  
 [18O](-2)     1.109e-01
    H2[18O]         1.108e-01   1.991e-03    -0.955    -2.701    -1.746     (0)  
    HCO2[18O]-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    HC[18O]O2-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
+   HCO[18O]O-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-[18O](0)      3.363e-16
-   O[18O]          3.357e-16   3.362e-16   -15.474   -15.473     0.001     (0)  
-   [18O]2          3.349e-19   3.354e-19   -18.475   -18.474     0.001     (0)  
+   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+[18O](0)      2.172e-15
+   O[18O]          2.168e-15   2.171e-15   -14.664   -14.663     0.001     (0)  
+   [18O]2          2.162e-18   2.166e-18   -17.665   -17.664     0.001     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
   [13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
-  [13C]H4(g)     -123.72   -126.58   -2.86  [13C]H4
+  [13C]H4(g)     -125.34   -128.20   -2.86  [13C]H4
   [13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
   [13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
   [14C][18O]2(g)  -19.86    -21.37   -1.50  [14C][18O]2
-  [14C]H4(g)     -134.73   -137.59   -2.86  [14C]H4
+  [14C]H4(g)     -136.35   -139.21   -2.86  [14C]H4
   [14C]O2(g)      -14.50    -15.97   -1.47  [14C]O2
   [14C]O[18O](g)  -16.88    -18.67   -1.79  [14C]O[18O]
-  [18O]2(g)       -16.18    -18.47   -2.29  [18O]2
+  [18O]2(g)       -15.37    -17.66   -2.29  [18O]2
   C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
   Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
   Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
@@ -45437,14 +45427,14 @@ O(0)          1.689e-13
   CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
   CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
   Calcite          -0.01     -8.49   -8.48  CaCO3
-  CH4(g)         -121.76   -124.62   -2.86  CH4
+  CH4(g)         -123.38   -126.24   -2.86  CH4
   CO2(g)           -1.53     -3.00   -1.47  CO2
   CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-  H2(g)           -36.50    -39.65   -3.15  H2
+  H2(g)           -36.91    -40.06   -3.15  H2
   H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
   H2O(g)           -1.51     -0.00    1.51  H2O
-  O2(g)           -10.18    -13.07   -2.89  O2
-  O[18O](g)       -12.88    -15.77   -2.89  O[18O]
+  O2(g)            -9.37    -12.26   -2.89  O2
+  O[18O](g)       -12.07    -14.96   -2.89  O[18O]
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -45508,23 +45498,23 @@ Calcite                                     3.16e-02
 
      R(18O)              	 1.99520e-03	        -4.9868  permil    
      R(13C)              	 1.11430e-02	        -3.3287  permil    
-     R(14C)              	 1.08720e-13	         9.2458  pmc       
+     R(14C)              	 1.08721e-13	         9.2458  pmc       
      R(18O) H2O(l)       	 1.99520e-03	        -4.9883  permil    
      R(18O) OH-          	 1.92123e-03	        -41.876  permil    
      R(18O) H3O+         	 2.04133e-03	          18.02  permil    
      R(18O) O2(aq)       	 1.99520e-03	        -4.9883  permil    
      R(13C) CO2(aq)      	 1.10632e-02	        -10.461  permil    
-     R(14C) CO2(aq)      	 1.07168e-13	         9.1138  pmc       
+     R(14C) CO2(aq)      	 1.07169e-13	         9.1139  pmc       
      R(18O) CO2(aq)      	 2.07916e-03	         36.886  permil    
      R(18O) HCO3-        	 1.99520e-03	        -4.9883  permil    
      R(13C) HCO3-        	 1.11595e-02	        -1.8526  permil    
-     R(14C) HCO3-        	 1.09041e-13	         9.2731  pmc       
+     R(14C) HCO3-        	 1.09042e-13	         9.2731  pmc       
      R(18O) CO3-2        	 1.99520e-03	        -4.9883  permil    
      R(13C) CO3-2        	 1.11435e-02	         -3.285  permil    
-     R(14C) CO3-2        	 1.08728e-13	         9.2465  pmc       
+     R(14C) CO3-2        	 1.08729e-13	         9.2466  pmc       
      R(18O) Calcite      	 2.05264e-03	         23.658  permil    
      R(13C) Calcite      	 1.11816e-02	        0.12441  permil    
-     R(14C) Calcite      	 1.09473e-13	         9.3099  pmc       
+     R(14C) Calcite      	 1.09474e-13	         9.3099  pmc       
 
 --------------------------------Isotope Alphas---------------------------------
 
@@ -45534,12 +45524,12 @@ Calcite                                     3.16e-02
 
 Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
 Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
-Alpha 18O O2(aq)/H2O(l)                           1   -2.2705e-09             0
+Alpha 18O O2(aq)/H2O(l)                           1   -2.2534e-09             0
 Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1   -4.1078e-12             0
+Alpha 18O HCO3-/H2O(l)                            1    6.6613e-13             0
 Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
 Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1   -1.5177e-09             0
+Alpha 18O CO3-2/H2O(l)                            1   -1.5287e-09             0
 Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
 Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
 Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
@@ -45559,14 +45549,14 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.989      Charge balance
-                                       pe  =  11.273      Adjusted to redox equilibrium
+                                       pe  =  11.464      Adjusted to redox equilibrium
                         Activity of water  =   0.998
                  Ionic strength (mol/kgw)  =   7.138e-03
                        Mass of water (kg)  =   9.971e-01
                  Total alkalinity (eq/kg)  =   4.902e-03
                        Total CO2 (mol/kg)  =   5.840e-03
                          Temperature (°C)  =  25.00
-                  Electrical balance (eq)  =   1.821e-13
+                  Electrical balance (eq)  =   3.125e-13
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
                                Iterations  =   2
                                   Total H  = 1.110126e+02
@@ -45581,14 +45571,14 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
    OH-             1.063e-07   9.713e-08    -6.973    -7.013    -0.039     (0)  
    H2O             5.556e+01   9.980e-01     1.745    -0.001     0.000     18.07
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -124.697  -124.696     0.001     (0)  
+   CH4             0.000e+00   0.000e+00  -126.222  -126.221     0.001     (0)  
 C(4)          5.840e-03
    HCO3-           4.704e-03   4.303e-03    -2.328    -2.366    -0.039     (0)  
    CO2             9.958e-04   9.974e-04    -3.002    -3.001     0.001     (0)  
    CaHCO3+         9.932e-05   9.111e-05    -4.003    -4.040    -0.037     (0)  
-   HCO2[18O]-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    HC[18O]O2-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
+   HCO[18O]O-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
+   HCO2[18O]-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    CaCO3           5.461e-06   5.470e-06    -5.263    -5.262     0.001     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CO3-2           2.801e-06   1.962e-06    -5.553    -5.707    -0.155     (0)  
@@ -45596,9 +45586,9 @@ C(4)          5.840e-03
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
+   HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HCO[18O]2-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HC[18O]2O-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
-   HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    CO2[18O]-2      1.677e-08   1.175e-08    -7.776    -7.930    -0.155     (0)  
 Ca            2.451e-03
    Ca+2            2.345e-03   1.659e-03    -2.630    -2.780    -0.150     (0)  
@@ -45606,50 +45596,50 @@ Ca            2.451e-03
    CaCO3           5.461e-06   5.470e-06    -5.263    -5.262     0.001     (0)  
    CaH[13C]O3+     1.108e-06   1.017e-06    -5.955    -5.993    -0.037     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    Ca[13C]O3       6.085e-08   6.095e-08    -7.216    -7.215     0.001     (0)  
    CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-H(0)          4.251e-40
-   H2              2.125e-40   2.129e-40   -39.673   -39.672     0.001     (0)  
-O(0)          1.836e-13
-   O2              9.145e-14   9.160e-14   -13.039   -13.038     0.001     (0)  
-   O[18O]          3.649e-16   3.655e-16   -15.438   -15.437     0.001     (0)  
+H(0)          0.000e+00
+   H2              0.000e+00   0.000e+00   -40.054   -40.053     0.001     (0)  
+O(0)          1.063e-12
+   O2              5.292e-13   5.301e-13   -12.276   -12.276     0.001     (0)  
+   O[18O]          2.112e-15   2.115e-15   -14.675   -14.675     0.001     (0)  
 [13C](-4)     0.000e+00
-   [13C]H4         0.000e+00   0.000e+00  -126.653  -126.653     0.001     (0)  
+   [13C]H4         0.000e+00   0.000e+00  -128.178  -128.177     0.001     (0)  
 [13C](4)      6.507e-05
    H[13C]O3-       5.249e-05   4.802e-05    -4.280    -4.319    -0.039     (0)  
    [13C]O2         1.102e-05   1.103e-05    -4.958    -4.957     0.001     (0)  
    CaH[13C]O3+     1.108e-06   1.017e-06    -5.955    -5.993    -0.037     (0)  
-   H[13C]O2[18O]-   1.047e-07   9.581e-08    -6.980    -7.019    -0.039     (0)  
-   H[13C]O[18O]O-   1.047e-07   9.581e-08    -6.980    -7.019    -0.039     (0)  
    H[13C][18O]O2-   1.047e-07   9.581e-08    -6.980    -7.019    -0.039     (0)  
+   H[13C]O[18O]O-   1.047e-07   9.581e-08    -6.980    -7.019    -0.039     (0)  
+   H[13C]O2[18O]-   1.047e-07   9.581e-08    -6.980    -7.019    -0.039     (0)  
    Ca[13C]O3       6.085e-08   6.095e-08    -7.216    -7.215     0.001     (0)  
    [13C]O[18O]     4.581e-08   4.589e-08    -7.339    -7.338     0.001     (0)  
    [13C]O3-2       3.121e-08   2.187e-08    -7.506    -7.660    -0.155     (0)  
+   CaH[13C][18O]O2+   2.211e-09   2.029e-09    -8.655    -8.693    -0.037     (0)  
    CaH[13C]O2[18O]+   2.211e-09   2.029e-09    -8.655    -8.693    -0.037     (0)  
    CaH[13C]O[18O]O+   2.211e-09   2.029e-09    -8.655    -8.693    -0.037     (0)  
-   CaH[13C][18O]O2+   2.211e-09   2.029e-09    -8.655    -8.693    -0.037     (0)  
    Ca[13C]O2[18O]   3.642e-10   3.648e-10    -9.439    -9.438     0.001     (0)  
-   H[13C]O[18O]2-   2.089e-10   1.912e-10    -9.680    -9.719    -0.039     (0)  
-   H[13C][18O]2O-   2.089e-10   1.912e-10    -9.680    -9.719    -0.039     (0)  
    H[13C][18O]O[18O]-   2.089e-10   1.912e-10    -9.680    -9.719    -0.039     (0)  
+   H[13C][18O]2O-   2.089e-10   1.912e-10    -9.680    -9.719    -0.039     (0)  
+   H[13C]O[18O]2-   2.089e-10   1.912e-10    -9.680    -9.719    -0.039     (0)  
    [13C]O2[18O]-2   1.868e-10   1.309e-10    -9.729    -9.883    -0.155     (0)  
 [14C](-4)     0.000e+00
-   [14C]H4         0.000e+00   0.000e+00  -137.667  -137.666     0.001     (0)  
+   [14C]H4         0.000e+00   0.000e+00  -139.192  -139.191     0.001     (0)  
 [14C](4)      6.349e-16
    H[14C]O3-       5.129e-16   4.692e-16   -15.290   -15.329    -0.039     (0)  
    [14C]O2         1.067e-16   1.069e-16   -15.972   -15.971     0.001     (0)  
    CaH[14C]O3+     1.083e-17   9.935e-18   -16.965   -17.003    -0.037     (0)  
-   H[14C]O2[18O]-   1.023e-18   9.362e-19   -17.990   -18.029    -0.039     (0)  
-   H[14C]O[18O]O-   1.023e-18   9.362e-19   -17.990   -18.029    -0.039     (0)  
    H[14C][18O]O2-   1.023e-18   9.362e-19   -17.990   -18.029    -0.039     (0)  
+   H[14C]O[18O]O-   1.023e-18   9.362e-19   -17.990   -18.029    -0.039     (0)  
+   H[14C]O2[18O]-   1.023e-18   9.362e-19   -17.990   -18.029    -0.039     (0)  
    Ca[14C]O3       5.937e-19   5.947e-19   -18.226   -18.226     0.001     (0)  
    [14C]O[18O]     4.438e-19   4.445e-19   -18.353   -18.352     0.001     (0)  
    [14C]O3-2       3.046e-19   2.134e-19   -18.516   -18.671    -0.155     (0)  
    CaH[14C]O2[18O]+   2.161e-20   1.982e-20   -19.665   -19.703    -0.037     (0)  
-   CaH[14C]O[18O]O+   2.161e-20   1.982e-20   -19.665   -19.703    -0.037     (0)  
    CaH[14C][18O]O2+   2.161e-20   1.982e-20   -19.665   -19.703    -0.037     (0)  
+   CaH[14C]O[18O]O+   2.161e-20   1.982e-20   -19.665   -19.703    -0.037     (0)  
    Ca[14C]O2[18O]   3.554e-21   3.560e-21   -20.449   -20.449     0.001     (0)  
    H[14C]O[18O]2-   2.042e-21   1.868e-21   -20.690   -20.729    -0.039     (0)  
    H[14C][18O]2O-   2.042e-21   1.868e-21   -20.690   -20.729    -0.039     (0)  
@@ -45658,29 +45648,29 @@ O(0)          1.836e-13
 [18O](-2)     1.109e-01
    H2[18O]         1.108e-01   1.991e-03    -0.955    -2.701    -1.746     (0)  
    HCO2[18O]-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    HC[18O]O2-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
+   HCO[18O]O-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-[18O](0)      3.657e-16
-   O[18O]          3.649e-16   3.655e-16   -15.438   -15.437     0.001     (0)  
-   [18O]2          3.640e-19   3.646e-19   -18.439   -18.438     0.001     (0)  
+[18O](0)      2.116e-15
+   O[18O]          2.112e-15   2.115e-15   -14.675   -14.675     0.001     (0)  
+   [18O]2          2.107e-18   2.110e-18   -17.676   -17.676     0.001     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
   [13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
-  [13C]H4(g)     -123.79   -126.65   -2.86  [13C]H4
+  [13C]H4(g)     -125.32   -128.18   -2.86  [13C]H4
   [13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
   [13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
   [14C][18O]2(g)  -19.87    -21.37   -1.50  [14C][18O]2
-  [14C]H4(g)     -134.81   -137.67   -2.86  [14C]H4
+  [14C]H4(g)     -136.33   -139.19   -2.86  [14C]H4
   [14C]O2(g)      -14.50    -15.97   -1.47  [14C]O2
   [14C]O[18O](g)  -16.88    -18.67   -1.79  [14C]O[18O]
-  [18O]2(g)       -16.15    -18.44   -2.29  [18O]2
+  [18O]2(g)       -15.39    -17.68   -2.29  [18O]2
   C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
   Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
   Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
@@ -45694,14 +45684,14 @@ O(0)          1.836e-13
   CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
   CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
   Calcite          -0.01     -8.49   -8.48  CaCO3
-  CH4(g)         -121.84   -124.70   -2.86  CH4
+  CH4(g)         -123.36   -126.22   -2.86  CH4
   CO2(g)           -1.53     -3.00   -1.47  CO2
   CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-  H2(g)           -36.52    -39.67   -3.15  H2
+  H2(g)           -36.90    -40.05   -3.15  H2
   H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
   H2O(g)           -1.51     -0.00    1.51  H2O
-  O2(g)           -10.15    -13.04   -2.89  O2
-  O[18O](g)       -12.85    -15.74   -2.89  O[18O]
+  O2(g)            -9.38    -12.28   -2.89  O2
+  O[18O](g)       -12.08    -14.98   -2.89  O[18O]
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -45765,23 +45755,23 @@ Calcite                                     3.21e-02
 
      R(18O)              	 1.99520e-03	        -4.9867  permil    
      R(13C)              	 1.11433e-02	        -3.3031  permil    
-     R(14C)              	 1.07286e-13	         9.1238  pmc       
+     R(14C)              	 1.07287e-13	         9.1239  pmc       
      R(18O) H2O(l)       	 1.99520e-03	        -4.9882  permil    
      R(18O) OH-          	 1.92123e-03	        -41.876  permil    
      R(18O) H3O+         	 2.04133e-03	          18.02  permil    
      R(18O) O2(aq)       	 1.99520e-03	        -4.9882  permil    
      R(13C) CO2(aq)      	 1.10635e-02	        -10.436  permil    
-     R(14C) CO2(aq)      	 1.05755e-13	         8.9936  pmc       
+     R(14C) CO2(aq)      	 1.05755e-13	         8.9937  pmc       
      R(18O) CO2(aq)      	 2.07916e-03	         36.886  permil    
      R(18O) HCO3-        	 1.99520e-03	        -4.9882  permil    
      R(13C) HCO3-        	 1.11598e-02	        -1.8269  permil    
      R(14C) HCO3-        	 1.07603e-13	         9.1508  pmc       
      R(18O) CO3-2        	 1.99520e-03	        -4.9882  permil    
      R(13C) CO3-2        	 1.11438e-02	        -3.2594  permil    
-     R(14C) CO3-2        	 1.07294e-13	         9.1245  pmc       
+     R(14C) CO3-2        	 1.07295e-13	         9.1246  pmc       
      R(18O) Calcite      	 2.05264e-03	         23.658  permil    
      R(13C) Calcite      	 1.11819e-02	        0.15009  permil    
-     R(14C) Calcite      	 1.08029e-13	         9.1871  pmc       
+     R(14C) Calcite      	 1.08030e-13	         9.1871  pmc       
 
 --------------------------------Isotope Alphas---------------------------------
 
@@ -45791,12 +45781,12 @@ Calcite                                     3.21e-02
 
 Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
 Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
-Alpha 18O O2(aq)/H2O(l)                           1   -2.2532e-09             0
+Alpha 18O O2(aq)/H2O(l)                           1   -2.2684e-09             0
 Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1   -2.5535e-12             0
+Alpha 18O HCO3-/H2O(l)                            1   -6.3283e-12             0
 Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
 Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1   -1.6904e-09             0
+Alpha 18O CO3-2/H2O(l)                            1   -1.7013e-09             0
 Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
 Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
 Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
@@ -45816,14 +45806,14 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.989      Charge balance
-                                       pe  =  11.280      Adjusted to redox equilibrium
+                                       pe  =  11.463      Adjusted to redox equilibrium
                         Activity of water  =   0.998
                  Ionic strength (mol/kgw)  =   7.138e-03
                        Mass of water (kg)  =   9.971e-01
                  Total alkalinity (eq/kg)  =   4.902e-03
                        Total CO2 (mol/kg)  =   5.840e-03
                          Temperature (°C)  =  25.00
-                  Electrical balance (eq)  =   1.821e-13
+                  Electrical balance (eq)  =   3.125e-13
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
                                Iterations  =   2
                                   Total H  = 1.110126e+02
@@ -45838,24 +45828,24 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
    OH-             1.063e-07   9.713e-08    -6.973    -7.013    -0.039     (0)  
    H2O             5.556e+01   9.980e-01     1.745    -0.001     0.000     18.07
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -124.754  -124.753     0.001     (0)  
+   CH4             0.000e+00   0.000e+00  -126.215  -126.214     0.001     (0)  
 C(4)          5.840e-03
    HCO3-           4.704e-03   4.303e-03    -2.328    -2.366    -0.039     (0)  
    CO2             9.958e-04   9.974e-04    -3.002    -3.001     0.001     (0)  
    CaHCO3+         9.932e-05   9.111e-05    -4.003    -4.040    -0.037     (0)  
-   HCO2[18O]-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    HCO[18O]O-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
+   HCO2[18O]-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    HC[18O]O2-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    CaCO3           5.461e-06   5.470e-06    -5.263    -5.262     0.001     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CO3-2           2.801e-06   1.962e-06    -5.553    -5.707    -0.155     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
+   HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HCO[18O]2-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HC[18O]2O-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
-   HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    CO2[18O]-2      1.677e-08   1.175e-08    -7.776    -7.930    -0.155     (0)  
 Ca            2.451e-03
    Ca+2            2.345e-03   1.659e-03    -2.630    -2.780    -0.150     (0)  
@@ -45863,23 +45853,23 @@ Ca            2.451e-03
    CaCO3           5.461e-06   5.470e-06    -5.263    -5.262     0.001     (0)  
    CaH[13C]O3+     1.108e-06   1.017e-06    -5.955    -5.993    -0.037     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    Ca[13C]O3       6.085e-08   6.095e-08    -7.216    -7.215     0.001     (0)  
    CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-H(0)          4.115e-40
-   H2              2.057e-40   2.061e-40   -39.687   -39.686     0.001     (0)  
-O(0)          1.960e-13
-   O2              9.761e-14   9.777e-14   -13.010   -13.010     0.001     (0)  
-   O[18O]          3.895e-16   3.902e-16   -15.409   -15.409     0.001     (0)  
+H(0)          0.000e+00
+   H2              0.000e+00   0.000e+00   -40.052   -40.051     0.001     (0)  
+O(0)          1.054e-12
+   O2              5.248e-13   5.256e-13   -12.280   -12.279     0.001     (0)  
+   O[18O]          2.094e-15   2.097e-15   -14.679   -14.678     0.001     (0)  
 [13C](-4)     0.000e+00
-   [13C]H4         0.000e+00   0.000e+00  -126.710  -126.709     0.001     (0)  
+   [13C]H4         0.000e+00   0.000e+00  -128.171  -128.170     0.001     (0)  
 [13C](4)      6.508e-05
    H[13C]O3-       5.249e-05   4.802e-05    -4.280    -4.319    -0.039     (0)  
    [13C]O2         1.102e-05   1.104e-05    -4.958    -4.957     0.001     (0)  
    CaH[13C]O3+     1.108e-06   1.017e-06    -5.955    -5.993    -0.037     (0)  
-   H[13C]O2[18O]-   1.047e-07   9.581e-08    -6.980    -7.019    -0.039     (0)  
    H[13C]O[18O]O-   1.047e-07   9.581e-08    -6.980    -7.019    -0.039     (0)  
+   H[13C]O2[18O]-   1.047e-07   9.581e-08    -6.980    -7.019    -0.039     (0)  
    H[13C][18O]O2-   1.047e-07   9.581e-08    -6.980    -7.019    -0.039     (0)  
    Ca[13C]O3       6.085e-08   6.095e-08    -7.216    -7.215     0.001     (0)  
    [13C]O[18O]     4.581e-08   4.589e-08    -7.339    -7.338     0.001     (0)  
@@ -45888,56 +45878,56 @@ O(0)          1.960e-13
    CaH[13C]O[18O]O+   2.212e-09   2.029e-09    -8.655    -8.693    -0.037     (0)  
    CaH[13C][18O]O2+   2.212e-09   2.029e-09    -8.655    -8.693    -0.037     (0)  
    Ca[13C]O2[18O]   3.642e-10   3.648e-10    -9.439    -9.438     0.001     (0)  
-   H[13C]O[18O]2-   2.090e-10   1.912e-10    -9.680    -9.719    -0.039     (0)  
-   H[13C][18O]2O-   2.090e-10   1.912e-10    -9.680    -9.719    -0.039     (0)  
    H[13C][18O]O[18O]-   2.090e-10   1.912e-10    -9.680    -9.719    -0.039     (0)  
+   H[13C][18O]2O-   2.090e-10   1.912e-10    -9.680    -9.719    -0.039     (0)  
+   H[13C]O[18O]2-   2.090e-10   1.912e-10    -9.680    -9.719    -0.039     (0)  
    [13C]O2[18O]-2   1.868e-10   1.309e-10    -9.729    -9.883    -0.155     (0)  
 [14C](-4)     0.000e+00
-   [14C]H4         0.000e+00   0.000e+00  -137.729  -137.729     0.001     (0)  
+   [14C]H4         0.000e+00   0.000e+00  -139.190  -139.190     0.001     (0)  
 [14C](4)      6.265e-16
    H[14C]O3-       5.061e-16   4.630e-16   -15.296   -15.334    -0.039     (0)  
    [14C]O2         1.053e-16   1.055e-16   -15.978   -15.977     0.001     (0)  
    CaH[14C]O3+     1.069e-17   9.804e-18   -16.971   -17.009    -0.037     (0)  
-   H[14C]O2[18O]-   1.010e-18   9.238e-19   -17.996   -18.034    -0.039     (0)  
-   H[14C]O[18O]O-   1.010e-18   9.238e-19   -17.996   -18.034    -0.039     (0)  
    H[14C][18O]O2-   1.010e-18   9.238e-19   -17.996   -18.034    -0.039     (0)  
+   H[14C]O[18O]O-   1.010e-18   9.238e-19   -17.996   -18.034    -0.039     (0)  
+   H[14C]O2[18O]-   1.010e-18   9.238e-19   -17.996   -18.034    -0.039     (0)  
    Ca[14C]O3       5.859e-19   5.869e-19   -18.232   -18.231     0.001     (0)  
    [14C]O[18O]     4.379e-19   4.386e-19   -18.359   -18.358     0.001     (0)  
    [14C]O3-2       3.006e-19   2.106e-19   -18.522   -18.677    -0.155     (0)  
    CaH[14C]O2[18O]+   2.132e-20   1.956e-20   -19.671   -19.709    -0.037     (0)  
-   CaH[14C]O[18O]O+   2.132e-20   1.956e-20   -19.671   -19.709    -0.037     (0)  
    CaH[14C][18O]O2+   2.132e-20   1.956e-20   -19.671   -19.709    -0.037     (0)  
+   CaH[14C]O[18O]O+   2.132e-20   1.956e-20   -19.671   -19.709    -0.037     (0)  
    Ca[14C]O2[18O]   3.507e-21   3.513e-21   -20.455   -20.454     0.001     (0)  
-   H[14C]O[18O]2-   2.015e-21   1.843e-21   -20.696   -20.734    -0.039     (0)  
    H[14C][18O]2O-   2.015e-21   1.843e-21   -20.696   -20.734    -0.039     (0)  
    H[14C][18O]O[18O]-   2.015e-21   1.843e-21   -20.696   -20.734    -0.039     (0)  
+   H[14C]O[18O]2-   2.015e-21   1.843e-21   -20.696   -20.734    -0.039     (0)  
    [14C]O2[18O]-2   1.799e-21   1.260e-21   -20.745   -20.900    -0.155     (0)  
 [18O](-2)     1.109e-01
    H2[18O]         1.108e-01   1.991e-03    -0.955    -2.701    -1.746     (0)  
    HCO2[18O]-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    HC[18O]O2-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
+   HCO[18O]O-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-[18O](0)      3.903e-16
-   O[18O]          3.895e-16   3.902e-16   -15.409   -15.409     0.001     (0)  
-   [18O]2          3.886e-19   3.892e-19   -18.411   -18.410     0.001     (0)  
+   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+[18O](0)      2.098e-15
+   O[18O]          2.094e-15   2.097e-15   -14.679   -14.678     0.001     (0)  
+   [18O]2          2.089e-18   2.092e-18   -17.680   -17.679     0.001     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
   [13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
-  [13C]H4(g)     -123.85   -126.71   -2.86  [13C]H4
+  [13C]H4(g)     -125.31   -128.17   -2.86  [13C]H4
   [13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
   [13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
   [14C][18O]2(g)  -19.87    -21.38   -1.50  [14C][18O]2
-  [14C]H4(g)     -134.87   -137.73   -2.86  [14C]H4
+  [14C]H4(g)     -136.33   -139.19   -2.86  [14C]H4
   [14C]O2(g)      -14.51    -15.98   -1.47  [14C]O2
   [14C]O[18O](g)  -16.89    -18.68   -1.79  [14C]O[18O]
-  [18O]2(g)       -16.12    -18.41   -2.29  [18O]2
+  [18O]2(g)       -15.39    -17.68   -2.29  [18O]2
   C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
   Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
   Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
@@ -45951,14 +45941,14 @@ O(0)          1.960e-13
   CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
   CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
   Calcite          -0.01     -8.49   -8.48  CaCO3
-  CH4(g)         -121.89   -124.75   -2.86  CH4
+  CH4(g)         -123.35   -126.21   -2.86  CH4
   CO2(g)           -1.53     -3.00   -1.47  CO2
   CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-  H2(g)           -36.54    -39.69   -3.15  H2
+  H2(g)           -36.90    -40.05   -3.15  H2
   H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
   H2O(g)           -1.51     -0.00    1.51  H2O
-  O2(g)           -10.12    -13.01   -2.89  O2
-  O[18O](g)       -12.82    -15.71   -2.89  O[18O]
+  O2(g)            -9.39    -12.28   -2.89  O2
+  O[18O](g)       -12.09    -14.98   -2.89  O[18O]
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -46022,23 +46012,23 @@ Calcite                                     3.26e-02
 
      R(18O)              	 1.99520e-03	        -4.9865  permil    
      R(13C)              	 1.11435e-02	        -3.2782  permil    
-     R(14C)              	 1.05889e-13	          9.005  pmc       
+     R(14C)              	 1.05890e-13	         9.0051  pmc       
      R(18O) H2O(l)       	 1.99520e-03	         -4.988  permil    
      R(18O) OH-          	 1.92123e-03	        -41.875  permil    
      R(18O) H3O+         	 2.04133e-03	          18.02  permil    
      R(18O) O2(aq)       	 1.99520e-03	         -4.988  permil    
      R(13C) CO2(aq)      	 1.10638e-02	        -10.411  permil    
-     R(14C) CO2(aq)      	 1.04378e-13	         8.8765  pmc       
+     R(14C) CO2(aq)      	 1.04378e-13	         8.8766  pmc       
      R(18O) CO2(aq)      	 2.07916e-03	         36.886  permil    
      R(18O) HCO3-        	 1.99520e-03	         -4.988  permil    
      R(13C) HCO3-        	 1.11601e-02	         -1.802  permil    
-     R(14C) HCO3-        	 1.06202e-13	         9.0316  pmc       
+     R(14C) HCO3-        	 1.06202e-13	         9.0317  pmc       
      R(18O) CO3-2        	 1.99520e-03	         -4.988  permil    
      R(13C) CO3-2        	 1.11440e-02	        -3.2345  permil    
-     R(14C) CO3-2        	 1.05897e-13	         9.0057  pmc       
+     R(14C) CO3-2        	 1.05898e-13	         9.0058  pmc       
      R(18O) Calcite      	 2.05264e-03	         23.658  permil    
      R(13C) Calcite      	 1.11822e-02	         0.1751  permil    
-     R(14C) Calcite      	 1.06623e-13	         9.0674  pmc       
+     R(14C) Calcite      	 1.06624e-13	         9.0675  pmc       
 
 --------------------------------Isotope Alphas---------------------------------
 
@@ -46048,12 +46038,12 @@ Calcite                                     3.26e-02
 
 Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
 Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
-Alpha 18O O2(aq)/H2O(l)                           1    -2.261e-09             0
+Alpha 18O O2(aq)/H2O(l)                           1    -2.243e-09             0
 Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1   -6.9944e-12             0
+Alpha 18O HCO3-/H2O(l)                            1    -4.996e-12             0
 Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
 Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1   -1.5572e-09             0
+Alpha 18O CO3-2/H2O(l)                            1      -1.5e-09             0
 Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
 Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
 Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
@@ -46073,14 +46063,14 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.989      Charge balance
-                                       pe  =  11.288      Adjusted to redox equilibrium
+                                       pe  =  11.461      Adjusted to redox equilibrium
                         Activity of water  =   0.998
                  Ionic strength (mol/kgw)  =   7.138e-03
                        Mass of water (kg)  =   9.971e-01
                  Total alkalinity (eq/kg)  =   4.902e-03
                        Total CO2 (mol/kg)  =   5.840e-03
                          Temperature (°C)  =  25.00
-                  Electrical balance (eq)  =   1.821e-13
+                  Electrical balance (eq)  =   3.125e-13
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
                                Iterations  =   2
                                   Total H  = 1.110126e+02
@@ -46095,14 +46085,14 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
    OH-             1.063e-07   9.713e-08    -6.973    -7.013    -0.039     (0)  
    H2O             5.556e+01   9.980e-01     1.745    -0.001     0.000     18.07
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -124.815  -124.814     0.001     (0)  
+   CH4             0.000e+00   0.000e+00  -126.197  -126.196     0.001     (0)  
 C(4)          5.840e-03
    HCO3-           4.704e-03   4.303e-03    -2.328    -2.366    -0.039     (0)  
    CO2             9.958e-04   9.974e-04    -3.002    -3.001     0.001     (0)  
    CaHCO3+         9.932e-05   9.111e-05    -4.003    -4.040    -0.037     (0)  
    HCO2[18O]-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    HC[18O]O2-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
+   HCO[18O]O-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    CaCO3           5.461e-06   5.470e-06    -5.263    -5.262     0.001     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CO3-2           2.801e-06   1.962e-06    -5.553    -5.707    -0.155     (0)  
@@ -46110,9 +46100,9 @@ C(4)          5.840e-03
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
+   HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HCO[18O]2-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HC[18O]2O-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
-   HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    CO2[18O]-2      1.677e-08   1.175e-08    -7.776    -7.930    -0.155     (0)  
 Ca            2.451e-03
    Ca+2            2.345e-03   1.659e-03    -2.630    -2.780    -0.150     (0)  
@@ -46120,81 +46110,81 @@ Ca            2.451e-03
    CaCO3           5.461e-06   5.470e-06    -5.263    -5.262     0.001     (0)  
    CaH[13C]O3+     1.108e-06   1.017e-06    -5.955    -5.993    -0.037     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    Ca[13C]O3       6.085e-08   6.095e-08    -7.216    -7.215     0.001     (0)  
    CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-H(0)          3.972e-40
-   H2              1.986e-40   1.989e-40   -39.702   -39.701     0.001     (0)  
-O(0)          2.103e-13
-   O2              1.048e-13   1.049e-13   -12.980   -12.979     0.001     (0)  
-   O[18O]          4.180e-16   4.187e-16   -15.379   -15.378     0.001     (0)  
+H(0)          0.000e+00
+   H2              0.000e+00   0.000e+00   -40.047   -40.047     0.001     (0)  
+O(0)          1.032e-12
+   O2              5.141e-13   5.150e-13   -12.289   -12.288     0.001     (0)  
+   O[18O]          2.052e-15   2.055e-15   -14.688   -14.687     0.001     (0)  
 [13C](-4)     0.000e+00
-   [13C]H4         0.000e+00   0.000e+00  -126.771  -126.770     0.001     (0)  
+   [13C]H4         0.000e+00   0.000e+00  -128.153  -128.152     0.001     (0)  
 [13C](4)      6.508e-05
    H[13C]O3-       5.249e-05   4.802e-05    -4.280    -4.319    -0.039     (0)  
    [13C]O2         1.102e-05   1.104e-05    -4.958    -4.957     0.001     (0)  
    CaH[13C]O3+     1.108e-06   1.017e-06    -5.955    -5.993    -0.037     (0)  
    H[13C]O2[18O]-   1.047e-07   9.582e-08    -6.980    -7.019    -0.039     (0)  
-   H[13C]O[18O]O-   1.047e-07   9.582e-08    -6.980    -7.019    -0.039     (0)  
    H[13C][18O]O2-   1.047e-07   9.582e-08    -6.980    -7.019    -0.039     (0)  
+   H[13C]O[18O]O-   1.047e-07   9.582e-08    -6.980    -7.019    -0.039     (0)  
    Ca[13C]O3       6.085e-08   6.095e-08    -7.216    -7.215     0.001     (0)  
    [13C]O[18O]     4.581e-08   4.589e-08    -7.339    -7.338     0.001     (0)  
    [13C]O3-2       3.122e-08   2.187e-08    -7.506    -7.660    -0.155     (0)  
-   CaH[13C]O2[18O]+   2.212e-09   2.029e-09    -8.655    -8.693    -0.037     (0)  
    CaH[13C]O[18O]O+   2.212e-09   2.029e-09    -8.655    -8.693    -0.037     (0)  
    CaH[13C][18O]O2+   2.212e-09   2.029e-09    -8.655    -8.693    -0.037     (0)  
+   CaH[13C]O2[18O]+   2.212e-09   2.029e-09    -8.655    -8.693    -0.037     (0)  
    Ca[13C]O2[18O]   3.642e-10   3.648e-10    -9.439    -9.438     0.001     (0)  
-   H[13C]O[18O]2-   2.090e-10   1.912e-10    -9.680    -9.719    -0.039     (0)  
-   H[13C][18O]2O-   2.090e-10   1.912e-10    -9.680    -9.719    -0.039     (0)  
    H[13C][18O]O[18O]-   2.090e-10   1.912e-10    -9.680    -9.719    -0.039     (0)  
+   H[13C][18O]2O-   2.090e-10   1.912e-10    -9.680    -9.719    -0.039     (0)  
+   H[13C]O[18O]2-   2.090e-10   1.912e-10    -9.680    -9.719    -0.039     (0)  
    [13C]O2[18O]-2   1.868e-10   1.309e-10    -9.729    -9.883    -0.155     (0)  
 [14C](-4)     0.000e+00
-   [14C]H4         0.000e+00   0.000e+00  -137.796  -137.796     0.001     (0)  
+   [14C]H4         0.000e+00   0.000e+00  -139.178  -139.178     0.001     (0)  
 [14C](4)      6.184e-16
    H[14C]O3-       4.995e-16   4.570e-16   -15.301   -15.340    -0.039     (0)  
    [14C]O2         1.039e-16   1.041e-16   -15.983   -15.983     0.001     (0)  
    CaH[14C]O3+     1.055e-17   9.676e-18   -16.977   -17.014    -0.037     (0)  
-   H[14C]O2[18O]-   9.966e-19   9.118e-19   -18.001   -18.040    -0.039     (0)  
-   H[14C]O[18O]O-   9.966e-19   9.118e-19   -18.001   -18.040    -0.039     (0)  
-   H[14C][18O]O2-   9.966e-19   9.118e-19   -18.001   -18.040    -0.039     (0)  
+   H[14C][18O]O2-   9.967e-19   9.118e-19   -18.001   -18.040    -0.039     (0)  
+   H[14C]O[18O]O-   9.967e-19   9.118e-19   -18.001   -18.040    -0.039     (0)  
+   H[14C]O2[18O]-   9.967e-19   9.118e-19   -18.001   -18.040    -0.039     (0)  
    Ca[14C]O3       5.783e-19   5.792e-19   -18.238   -18.237     0.001     (0)  
    [14C]O[18O]     4.322e-19   4.329e-19   -18.364   -18.364     0.001     (0)  
    [14C]O3-2       2.966e-19   2.078e-19   -18.528   -18.682    -0.155     (0)  
    CaH[14C]O2[18O]+   2.105e-20   1.931e-20   -19.677   -19.714    -0.037     (0)  
-   CaH[14C]O[18O]O+   2.105e-20   1.931e-20   -19.677   -19.714    -0.037     (0)  
    CaH[14C][18O]O2+   2.105e-20   1.931e-20   -19.677   -19.714    -0.037     (0)  
+   CaH[14C]O[18O]O+   2.105e-20   1.931e-20   -19.677   -19.714    -0.037     (0)  
    Ca[14C]O2[18O]   3.461e-21   3.467e-21   -20.461   -20.460     0.001     (0)  
+   H[14C][18O]O[18O]-   1.989e-21   1.819e-21   -20.701   -20.740    -0.039     (0)  
    H[14C]O[18O]2-   1.989e-21   1.819e-21   -20.701   -20.740    -0.039     (0)  
    H[14C][18O]2O-   1.989e-21   1.819e-21   -20.701   -20.740    -0.039     (0)  
-   H[14C][18O]O[18O]-   1.989e-21   1.819e-21   -20.701   -20.740    -0.039     (0)  
    [14C]O2[18O]-2   1.776e-21   1.244e-21   -20.751   -20.905    -0.155     (0)  
 [18O](-2)     1.109e-01
    H2[18O]         1.108e-01   1.991e-03    -0.955    -2.701    -1.746     (0)  
    HCO2[18O]-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    HC[18O]O2-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
+   HCO[18O]O-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-[18O](0)      4.188e-16
-   O[18O]          4.180e-16   4.187e-16   -15.379   -15.378     0.001     (0)  
-   [18O]2          4.170e-19   4.177e-19   -18.380   -18.379     0.001     (0)  
+[18O](0)      2.056e-15
+   O[18O]          2.052e-15   2.055e-15   -14.688   -14.687     0.001     (0)  
+   [18O]2          2.047e-18   2.050e-18   -17.689   -17.688     0.001     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
   [13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
-  [13C]H4(g)     -123.91   -126.77   -2.86  [13C]H4
+  [13C]H4(g)     -125.29   -128.15   -2.86  [13C]H4
   [13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
   [13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
   [14C][18O]2(g)  -19.88    -21.38   -1.50  [14C][18O]2
-  [14C]H4(g)     -134.94   -137.80   -2.86  [14C]H4
+  [14C]H4(g)     -136.32   -139.18   -2.86  [14C]H4
   [14C]O2(g)      -14.51    -15.98   -1.47  [14C]O2
   [14C]O[18O](g)  -16.90    -18.68   -1.79  [14C]O[18O]
-  [18O]2(g)       -16.09    -18.38   -2.29  [18O]2
+  [18O]2(g)       -15.40    -17.69   -2.29  [18O]2
   C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
   Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
   Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
@@ -46208,14 +46198,14 @@ O(0)          2.103e-13
   CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
   CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
   Calcite          -0.01     -8.49   -8.48  CaCO3
-  CH4(g)         -121.95   -124.81   -2.86  CH4
+  CH4(g)         -123.34   -126.20   -2.86  CH4
   CO2(g)           -1.53     -3.00   -1.47  CO2
   CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-  H2(g)           -36.55    -39.70   -3.15  H2
+  H2(g)           -36.90    -40.05   -3.15  H2
   H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
   H2O(g)           -1.51     -0.00    1.51  H2O
-  O2(g)           -10.09    -12.98   -2.89  O2
-  O[18O](g)       -12.79    -15.68   -2.89  O[18O]
+  O2(g)            -9.40    -12.29   -2.89  O2
+  O[18O](g)       -12.10    -14.99   -2.89  O[18O]
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -46279,23 +46269,23 @@ Calcite                                     3.31e-02
 
      R(18O)              	 1.99520e-03	        -4.9864  permil    
      R(13C)              	 1.11438e-02	        -3.2539  permil    
-     R(14C)              	 1.04528e-13	         8.8893  pmc       
+     R(14C)              	 1.04529e-13	         8.8894  pmc       
      R(18O) H2O(l)       	 1.99520e-03	        -4.9879  permil    
      R(18O) OH-          	 1.92123e-03	        -41.875  permil    
      R(18O) H3O+         	 2.04133e-03	          18.02  permil    
      R(18O) O2(aq)       	 1.99520e-03	        -4.9879  permil    
      R(13C) CO2(aq)      	 1.10641e-02	        -10.387  permil    
-     R(14C) CO2(aq)      	 1.03036e-13	         8.7624  pmc       
+     R(14C) CO2(aq)      	 1.03037e-13	         8.7625  pmc       
      R(18O) CO2(aq)      	 2.07916e-03	         36.886  permil    
      R(18O) HCO3-        	 1.99520e-03	        -4.9879  permil    
      R(13C) HCO3-        	 1.11603e-02	        -1.7777  permil    
-     R(14C) HCO3-        	 1.04837e-13	         8.9156  pmc       
+     R(14C) HCO3-        	 1.04838e-13	         8.9156  pmc       
      R(18O) CO3-2        	 1.99520e-03	        -4.9879  permil    
      R(13C) CO3-2        	 1.11443e-02	        -3.2102  permil    
-     R(14C) CO3-2        	 1.04536e-13	           8.89  pmc       
+     R(14C) CO3-2        	 1.04537e-13	           8.89  pmc       
      R(18O) Calcite      	 2.05264e-03	         23.659  permil    
      R(13C) Calcite      	 1.11824e-02	        0.19946  permil    
-     R(14C) Calcite      	 1.05253e-13	         8.9509  pmc       
+     R(14C) Calcite      	 1.05253e-13	          8.951  pmc       
 
 --------------------------------Isotope Alphas---------------------------------
 
@@ -46305,12 +46295,12 @@ Calcite                                     3.31e-02
 
 Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
 Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
-Alpha 18O O2(aq)/H2O(l)                           1    -2.263e-09             0
+Alpha 18O O2(aq)/H2O(l)                           1   -2.2439e-09             0
 Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1   -4.1078e-12             0
+Alpha 18O HCO3-/H2O(l)                            1   -1.7764e-12             0
 Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
 Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1   -1.7794e-09             0
+Alpha 18O CO3-2/H2O(l)                            1    -1.584e-09             0
 Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
 Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
 Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
@@ -46330,14 +46320,14 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.989      Charge balance
-                                       pe  =  11.288      Adjusted to redox equilibrium
+                                       pe  =  11.458      Adjusted to redox equilibrium
                         Activity of water  =   0.998
                  Ionic strength (mol/kgw)  =   7.138e-03
                        Mass of water (kg)  =   9.971e-01
                  Total alkalinity (eq/kg)  =   4.902e-03
                        Total CO2 (mol/kg)  =   5.840e-03
                          Temperature (°C)  =  25.00
-                  Electrical balance (eq)  =   1.821e-13
+                  Electrical balance (eq)  =   3.125e-13
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
                                Iterations  =   2
                                   Total H  = 1.110126e+02
@@ -46352,24 +46342,24 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
    OH-             1.063e-07   9.713e-08    -6.973    -7.013    -0.039     (0)  
    H2O             5.556e+01   9.980e-01     1.745    -0.001     0.000     18.07
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -124.812  -124.811     0.001     (0)  
+   CH4             0.000e+00   0.000e+00  -126.178  -126.177     0.001     (0)  
 C(4)          5.840e-03
    HCO3-           4.704e-03   4.303e-03    -2.328    -2.366    -0.039     (0)  
    CO2             9.958e-04   9.974e-04    -3.002    -3.001     0.001     (0)  
    CaHCO3+         9.932e-05   9.111e-05    -4.003    -4.040    -0.037     (0)  
-   HCO2[18O]-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    HC[18O]O2-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
+   HCO[18O]O-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
+   HCO2[18O]-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    CaCO3           5.461e-06   5.470e-06    -5.263    -5.262     0.001     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CO3-2           2.801e-06   1.962e-06    -5.553    -5.707    -0.155     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
+   HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HCO[18O]2-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HC[18O]2O-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
-   HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    CO2[18O]-2      1.677e-08   1.175e-08    -7.776    -7.930    -0.155     (0)  
 Ca            2.451e-03
    Ca+2            2.345e-03   1.659e-03    -2.630    -2.780    -0.150     (0)  
@@ -46377,50 +46367,50 @@ Ca            2.451e-03
    CaCO3           5.461e-06   5.470e-06    -5.263    -5.262     0.001     (0)  
    CaH[13C]O3+     1.108e-06   1.017e-06    -5.955    -5.993    -0.037     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    Ca[13C]O3       6.085e-08   6.095e-08    -7.216    -7.215     0.001     (0)  
    CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-H(0)          3.979e-40
-   H2              1.989e-40   1.993e-40   -39.701   -39.701     0.001     (0)  
-O(0)          2.096e-13
-   O2              1.044e-13   1.046e-13   -12.981   -12.981     0.001     (0)  
-   O[18O]          4.166e-16   4.173e-16   -15.380   -15.380     0.001     (0)  
+H(0)          0.000e+00
+   H2              0.000e+00   0.000e+00   -40.043   -40.042     0.001     (0)  
+O(0)          1.010e-12
+   O2              5.031e-13   5.039e-13   -12.298   -12.298     0.001     (0)  
+   O[18O]          2.007e-15   2.011e-15   -14.697   -14.697     0.001     (0)  
 [13C](-4)     0.000e+00
-   [13C]H4         0.000e+00   0.000e+00  -126.768  -126.768     0.001     (0)  
+   [13C]H4         0.000e+00   0.000e+00  -128.134  -128.133     0.001     (0)  
 [13C](4)      6.508e-05
    H[13C]O3-       5.249e-05   4.802e-05    -4.280    -4.319    -0.039     (0)  
    [13C]O2         1.102e-05   1.104e-05    -4.958    -4.957     0.001     (0)  
    CaH[13C]O3+     1.108e-06   1.017e-06    -5.955    -5.993    -0.037     (0)  
-   H[13C]O2[18O]-   1.047e-07   9.582e-08    -6.980    -7.019    -0.039     (0)  
-   H[13C]O[18O]O-   1.047e-07   9.582e-08    -6.980    -7.019    -0.039     (0)  
    H[13C][18O]O2-   1.047e-07   9.582e-08    -6.980    -7.019    -0.039     (0)  
+   H[13C]O[18O]O-   1.047e-07   9.582e-08    -6.980    -7.019    -0.039     (0)  
+   H[13C]O2[18O]-   1.047e-07   9.582e-08    -6.980    -7.019    -0.039     (0)  
    Ca[13C]O3       6.085e-08   6.095e-08    -7.216    -7.215     0.001     (0)  
    [13C]O[18O]     4.582e-08   4.589e-08    -7.339    -7.338     0.001     (0)  
    [13C]O3-2       3.122e-08   2.187e-08    -7.506    -7.660    -0.155     (0)  
+   CaH[13C][18O]O2+   2.212e-09   2.029e-09    -8.655    -8.693    -0.037     (0)  
    CaH[13C]O2[18O]+   2.212e-09   2.029e-09    -8.655    -8.693    -0.037     (0)  
    CaH[13C]O[18O]O+   2.212e-09   2.029e-09    -8.655    -8.693    -0.037     (0)  
-   CaH[13C][18O]O2+   2.212e-09   2.029e-09    -8.655    -8.693    -0.037     (0)  
    Ca[13C]O2[18O]   3.642e-10   3.648e-10    -9.439    -9.438     0.001     (0)  
-   H[13C]O[18O]2-   2.090e-10   1.912e-10    -9.680    -9.719    -0.039     (0)  
-   H[13C][18O]2O-   2.090e-10   1.912e-10    -9.680    -9.719    -0.039     (0)  
    H[13C][18O]O[18O]-   2.090e-10   1.912e-10    -9.680    -9.719    -0.039     (0)  
+   H[13C][18O]2O-   2.090e-10   1.912e-10    -9.680    -9.719    -0.039     (0)  
+   H[13C]O[18O]2-   2.090e-10   1.912e-10    -9.680    -9.719    -0.039     (0)  
    [13C]O2[18O]-2   1.869e-10   1.309e-10    -9.728    -9.883    -0.155     (0)  
 [14C](-4)     0.000e+00
-   [14C]H4         0.000e+00   0.000e+00  -137.799  -137.798     0.001     (0)  
+   [14C]H4         0.000e+00   0.000e+00  -139.165  -139.164     0.001     (0)  
 [14C](4)      6.104e-16
    H[14C]O3-       4.931e-16   4.511e-16   -15.307   -15.346    -0.039     (0)  
    [14C]O2         1.026e-16   1.028e-16   -15.989   -15.988     0.001     (0)  
    CaH[14C]O3+     1.041e-17   9.552e-18   -16.982   -17.020    -0.037     (0)  
-   H[14C]O2[18O]-   9.838e-19   9.001e-19   -18.007   -18.046    -0.039     (0)  
-   H[14C]O[18O]O-   9.838e-19   9.001e-19   -18.007   -18.046    -0.039     (0)  
    H[14C][18O]O2-   9.838e-19   9.001e-19   -18.007   -18.046    -0.039     (0)  
+   H[14C]O[18O]O-   9.838e-19   9.001e-19   -18.007   -18.046    -0.039     (0)  
+   H[14C]O2[18O]-   9.838e-19   9.001e-19   -18.007   -18.046    -0.039     (0)  
    Ca[14C]O3       5.708e-19   5.718e-19   -18.243   -18.243     0.001     (0)  
    [14C]O[18O]     4.267e-19   4.274e-19   -18.370   -18.369     0.001     (0)  
    [14C]O3-2       2.928e-19   2.051e-19   -18.533   -18.688    -0.155     (0)  
    CaH[14C]O2[18O]+   2.078e-20   1.906e-20   -19.682   -19.720    -0.037     (0)  
-   CaH[14C]O[18O]O+   2.078e-20   1.906e-20   -19.682   -19.720    -0.037     (0)  
    CaH[14C][18O]O2+   2.078e-20   1.906e-20   -19.682   -19.720    -0.037     (0)  
+   CaH[14C]O[18O]O+   2.078e-20   1.906e-20   -19.682   -19.720    -0.037     (0)  
    Ca[14C]O2[18O]   3.417e-21   3.422e-21   -20.466   -20.466     0.001     (0)  
    H[14C]O[18O]2-   1.963e-21   1.796e-21   -20.707   -20.746    -0.039     (0)  
    H[14C][18O]2O-   1.963e-21   1.796e-21   -20.707   -20.746    -0.039     (0)  
@@ -46429,29 +46419,29 @@ O(0)          2.096e-13
 [18O](-2)     1.109e-01
    H2[18O]         1.108e-01   1.991e-03    -0.955    -2.701    -1.746     (0)  
    HCO2[18O]-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    HC[18O]O2-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
+   HCO[18O]O-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-[18O](0)      4.174e-16
-   O[18O]          4.166e-16   4.173e-16   -15.380   -15.380     0.001     (0)  
-   [18O]2          4.156e-19   4.163e-19   -18.381   -18.381     0.001     (0)  
+   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+[18O](0)      2.011e-15
+   O[18O]          2.007e-15   2.011e-15   -14.697   -14.697     0.001     (0)  
+   [18O]2          2.003e-18   2.006e-18   -17.698   -17.698     0.001     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
   [13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
-  [13C]H4(g)     -123.91   -126.77   -2.86  [13C]H4
+  [13C]H4(g)     -125.27   -128.13   -2.86  [13C]H4
   [13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
   [13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
   [14C][18O]2(g)  -19.88    -21.39   -1.50  [14C][18O]2
-  [14C]H4(g)     -134.94   -137.80   -2.86  [14C]H4
+  [14C]H4(g)     -136.30   -139.16   -2.86  [14C]H4
   [14C]O2(g)      -14.52    -15.99   -1.47  [14C]O2
   [14C]O[18O](g)  -16.90    -18.69   -1.79  [14C]O[18O]
-  [18O]2(g)       -16.09    -18.38   -2.29  [18O]2
+  [18O]2(g)       -15.41    -17.70   -2.29  [18O]2
   C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
   Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
   Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
@@ -46465,14 +46455,14 @@ O(0)          2.096e-13
   CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
   CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
   Calcite          -0.01     -8.49   -8.48  CaCO3
-  CH4(g)         -121.95   -124.81   -2.86  CH4
+  CH4(g)         -123.32   -126.18   -2.86  CH4
   CO2(g)           -1.53     -3.00   -1.47  CO2
   CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-  H2(g)           -36.55    -39.70   -3.15  H2
+  H2(g)           -36.89    -40.04   -3.15  H2
   H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
   H2O(g)           -1.51     -0.00    1.51  H2O
-  O2(g)           -10.09    -12.98   -2.89  O2
-  O[18O](g)       -12.79    -15.68   -2.89  O[18O]
+  O2(g)            -9.41    -12.30   -2.89  O2
+  O[18O](g)       -12.11    -15.00   -2.89  O[18O]
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -46536,23 +46526,23 @@ Calcite                                     3.36e-02
 
      R(18O)              	 1.99520e-03	        -4.9862  permil    
      R(13C)              	 1.11441e-02	        -3.2302  permil    
-     R(14C)              	 1.03202e-13	         8.7765  pmc       
+     R(14C)              	 1.03202e-13	         8.7766  pmc       
      R(18O) H2O(l)       	 1.99520e-03	        -4.9878  permil    
      R(18O) OH-          	 1.92123e-03	        -41.875  permil    
      R(18O) H3O+         	 2.04133e-03	          18.02  permil    
      R(18O) O2(aq)       	 1.99520e-03	        -4.9878  permil    
      R(13C) CO2(aq)      	 1.10643e-02	        -10.364  permil    
-     R(14C) CO2(aq)      	 1.01729e-13	         8.6512  pmc       
+     R(14C) CO2(aq)      	 1.01730e-13	         8.6513  pmc       
      R(18O) CO2(aq)      	 2.07916e-03	         36.886  permil    
      R(18O) HCO3-        	 1.99520e-03	        -4.9878  permil    
      R(13C) HCO3-        	 1.11606e-02	         -1.754  permil    
-     R(14C) HCO3-        	 1.03507e-13	         8.8024  pmc       
+     R(14C) HCO3-        	 1.03507e-13	         8.8025  pmc       
      R(18O) CO3-2        	 1.99520e-03	        -4.9878  permil    
      R(13C) CO3-2        	 1.11446e-02	        -3.1865  permil    
      R(14C) CO3-2        	 1.03210e-13	         8.7772  pmc       
      R(18O) Calcite      	 2.05264e-03	         23.659  permil    
      R(13C) Calcite      	 1.11827e-02	        0.22321  permil    
-     R(14C) Calcite      	 1.03917e-13	         8.8373  pmc       
+     R(14C) Calcite      	 1.03918e-13	         8.8374  pmc       
 
 --------------------------------Isotope Alphas---------------------------------
 
@@ -46562,12 +46552,12 @@ Calcite                                     3.36e-02
 
 Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
 Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
-Alpha 18O O2(aq)/H2O(l)                           1    -2.226e-09             0
+Alpha 18O O2(aq)/H2O(l)                           1   -2.2723e-09             0
 Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1   -2.2204e-13             0
+Alpha 18O HCO3-/H2O(l)                            1   -1.7764e-12             0
 Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
 Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1   -1.5852e-09             0
+Alpha 18O CO3-2/H2O(l)                            1   -1.4578e-09             0
 Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
 Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
 Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
@@ -46587,14 +46577,14 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.989      Charge balance
-                                       pe  =  11.278      Adjusted to redox equilibrium
+                                       pe  =  11.458      Adjusted to redox equilibrium
                         Activity of water  =   0.998
                  Ionic strength (mol/kgw)  =   7.138e-03
                        Mass of water (kg)  =   9.971e-01
                  Total alkalinity (eq/kg)  =   4.902e-03
                        Total CO2 (mol/kg)  =   5.840e-03
                          Temperature (°C)  =  25.00
-                  Electrical balance (eq)  =   1.821e-13
+                  Electrical balance (eq)  =   3.125e-13
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
                                Iterations  =   2
                                   Total H  = 1.110126e+02
@@ -46609,13 +46599,13 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
    OH-             1.063e-07   9.713e-08    -6.973    -7.013    -0.039     (0)  
    H2O             5.556e+01   9.980e-01     1.745    -0.001     0.000     18.07
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -124.733  -124.732     0.001     (0)  
+   CH4             0.000e+00   0.000e+00  -126.174  -126.174     0.001     (0)  
 C(4)          5.840e-03
    HCO3-           4.704e-03   4.303e-03    -2.328    -2.366    -0.039     (0)  
    CO2             9.958e-04   9.974e-04    -3.002    -3.001     0.001     (0)  
    CaHCO3+         9.932e-05   9.111e-05    -4.003    -4.040    -0.037     (0)  
-   HCO2[18O]-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    HCO[18O]O-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
+   HCO2[18O]-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    HC[18O]O2-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    CaCO3           5.461e-06   5.470e-06    -5.263    -5.262     0.001     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
@@ -46624,9 +46614,9 @@ C(4)          5.840e-03
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
+   HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HCO[18O]2-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HC[18O]2O-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
-   HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    CO2[18O]-2      1.677e-08   1.175e-08    -7.776    -7.930    -0.155     (0)  
 Ca            2.451e-03
    Ca+2            2.345e-03   1.659e-03    -2.630    -2.780    -0.150     (0)  
@@ -46634,23 +46624,23 @@ Ca            2.451e-03
    CaCO3           5.461e-06   5.470e-06    -5.263    -5.262     0.001     (0)  
    CaH[13C]O3+     1.109e-06   1.017e-06    -5.955    -5.993    -0.037     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    Ca[13C]O3       6.086e-08   6.096e-08    -7.216    -7.215     0.001     (0)  
    CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-H(0)          4.165e-40
-   H2              2.082e-40   2.086e-40   -39.681   -39.681     0.001     (0)  
-O(0)          1.913e-13
-   O2              9.527e-14   9.543e-14   -13.021   -13.020     0.001     (0)  
-   O[18O]          3.802e-16   3.808e-16   -15.420   -15.419     0.001     (0)  
+H(0)          0.000e+00
+   H2              0.000e+00   0.000e+00   -40.042   -40.041     0.001     (0)  
+O(0)          1.006e-12
+   O2              5.010e-13   5.018e-13   -12.300   -12.299     0.001     (0)  
+   O[18O]          1.999e-15   2.003e-15   -14.699   -14.698     0.001     (0)  
 [13C](-4)     0.000e+00
-   [13C]H4         0.000e+00   0.000e+00  -126.689  -126.688     0.001     (0)  
+   [13C]H4         0.000e+00   0.000e+00  -128.130  -128.130     0.001     (0)  
 [13C](4)      6.508e-05
    H[13C]O3-       5.249e-05   4.803e-05    -4.280    -4.319    -0.039     (0)  
    [13C]O2         1.102e-05   1.104e-05    -4.958    -4.957     0.001     (0)  
    CaH[13C]O3+     1.109e-06   1.017e-06    -5.955    -5.993    -0.037     (0)  
-   H[13C]O2[18O]-   1.047e-07   9.582e-08    -6.980    -7.019    -0.039     (0)  
    H[13C]O[18O]O-   1.047e-07   9.582e-08    -6.980    -7.019    -0.039     (0)  
+   H[13C]O2[18O]-   1.047e-07   9.582e-08    -6.980    -7.019    -0.039     (0)  
    H[13C][18O]O2-   1.047e-07   9.582e-08    -6.980    -7.019    -0.039     (0)  
    Ca[13C]O3       6.086e-08   6.096e-08    -7.216    -7.215     0.001     (0)  
    [13C]O[18O]     4.582e-08   4.589e-08    -7.339    -7.338     0.001     (0)  
@@ -46659,56 +46649,56 @@ O(0)          1.913e-13
    CaH[13C]O[18O]O+   2.212e-09   2.029e-09    -8.655    -8.693    -0.037     (0)  
    CaH[13C][18O]O2+   2.212e-09   2.029e-09    -8.655    -8.693    -0.037     (0)  
    Ca[13C]O2[18O]   3.643e-10   3.649e-10    -9.439    -9.438     0.001     (0)  
-   H[13C]O[18O]2-   2.090e-10   1.912e-10    -9.680    -9.719    -0.039     (0)  
-   H[13C][18O]2O-   2.090e-10   1.912e-10    -9.680    -9.719    -0.039     (0)  
    H[13C][18O]O[18O]-   2.090e-10   1.912e-10    -9.680    -9.719    -0.039     (0)  
+   H[13C][18O]2O-   2.090e-10   1.912e-10    -9.680    -9.719    -0.039     (0)  
+   H[13C]O[18O]2-   2.090e-10   1.912e-10    -9.680    -9.719    -0.039     (0)  
    [13C]O2[18O]-2   1.869e-10   1.309e-10    -9.728    -9.883    -0.155     (0)  
 [14C](-4)     0.000e+00
-   [14C]H4         0.000e+00   0.000e+00  -137.725  -137.725     0.001     (0)  
+   [14C]H4         0.000e+00   0.000e+00  -139.167  -139.166     0.001     (0)  
 [14C](4)      6.027e-16
    H[14C]O3-       4.868e-16   4.454e-16   -15.313   -15.351    -0.039     (0)  
    [14C]O2         1.013e-16   1.015e-16   -15.994   -15.994     0.001     (0)  
    CaH[14C]O3+     1.028e-17   9.431e-18   -16.988   -17.025    -0.037     (0)  
-   H[14C]O2[18O]-   9.714e-19   8.887e-19   -18.013   -18.051    -0.039     (0)  
-   H[14C]O[18O]O-   9.714e-19   8.887e-19   -18.013   -18.051    -0.039     (0)  
    H[14C][18O]O2-   9.714e-19   8.887e-19   -18.013   -18.051    -0.039     (0)  
+   H[14C]O[18O]O-   9.714e-19   8.887e-19   -18.013   -18.051    -0.039     (0)  
+   H[14C]O2[18O]-   9.714e-19   8.887e-19   -18.013   -18.051    -0.039     (0)  
    Ca[14C]O3       5.636e-19   5.645e-19   -18.249   -18.248     0.001     (0)  
    [14C]O[18O]     4.212e-19   4.219e-19   -18.375   -18.375     0.001     (0)  
    [14C]O3-2       2.891e-19   2.025e-19   -18.539   -18.693    -0.155     (0)  
    CaH[14C]O2[18O]+   2.051e-20   1.882e-20   -19.688   -19.725    -0.037     (0)  
-   CaH[14C]O[18O]O+   2.051e-20   1.882e-20   -19.688   -19.725    -0.037     (0)  
    CaH[14C][18O]O2+   2.051e-20   1.882e-20   -19.688   -19.725    -0.037     (0)  
+   CaH[14C]O[18O]O+   2.051e-20   1.882e-20   -19.688   -19.725    -0.037     (0)  
    Ca[14C]O2[18O]   3.373e-21   3.379e-21   -20.472   -20.471     0.001     (0)  
-   H[14C]O[18O]2-   1.938e-21   1.773e-21   -20.713   -20.751    -0.039     (0)  
    H[14C][18O]2O-   1.938e-21   1.773e-21   -20.713   -20.751    -0.039     (0)  
    H[14C][18O]O[18O]-   1.938e-21   1.773e-21   -20.713   -20.751    -0.039     (0)  
-   [14C]O2[18O]-2   1.730e-21   1.212e-21   -20.762   -20.916    -0.155     (0)  
+   H[14C]O[18O]2-   1.938e-21   1.773e-21   -20.713   -20.751    -0.039     (0)  
+   [14C]O2[18O]-2   1.731e-21   1.212e-21   -20.762   -20.916    -0.155     (0)  
 [18O](-2)     1.109e-01
    H2[18O]         1.108e-01   1.991e-03    -0.955    -2.701    -1.746     (0)  
    HCO2[18O]-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    HC[18O]O2-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
+   HCO[18O]O-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-[18O](0)      3.809e-16
-   O[18O]          3.802e-16   3.808e-16   -15.420   -15.419     0.001     (0)  
-   [18O]2          3.793e-19   3.799e-19   -18.421   -18.420     0.001     (0)  
+[18O](0)      2.003e-15
+   O[18O]          1.999e-15   2.003e-15   -14.699   -14.698     0.001     (0)  
+   [18O]2          1.994e-18   1.998e-18   -17.700   -17.699     0.001     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
   [13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
-  [13C]H4(g)     -123.83   -126.69   -2.86  [13C]H4
+  [13C]H4(g)     -125.27   -128.13   -2.86  [13C]H4
   [13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
   [13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
   [14C][18O]2(g)  -19.89    -21.39   -1.50  [14C][18O]2
-  [14C]H4(g)     -134.86   -137.72   -2.86  [14C]H4
+  [14C]H4(g)     -136.31   -139.17   -2.86  [14C]H4
   [14C]O2(g)      -14.52    -15.99   -1.47  [14C]O2
   [14C]O[18O](g)  -16.91    -18.69   -1.79  [14C]O[18O]
-  [18O]2(g)       -16.13    -18.42   -2.29  [18O]2
+  [18O]2(g)       -15.41    -17.70   -2.29  [18O]2
   C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
   Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
   Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
@@ -46722,14 +46712,14 @@ O(0)          1.913e-13
   CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
   CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
   Calcite          -0.01     -8.49   -8.48  CaCO3
-  CH4(g)         -121.87   -124.73   -2.86  CH4
+  CH4(g)         -123.31   -126.17   -2.86  CH4
   CO2(g)           -1.53     -3.00   -1.47  CO2
   CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-  H2(g)           -36.53    -39.68   -3.15  H2
+  H2(g)           -36.89    -40.04   -3.15  H2
   H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
   H2O(g)           -1.51     -0.00    1.51  H2O
-  O2(g)           -10.13    -13.02   -2.89  O2
-  O[18O](g)       -12.83    -15.72   -2.89  O[18O]
+  O2(g)            -9.41    -12.30   -2.89  O2
+  O[18O](g)       -12.11    -15.00   -2.89  O[18O]
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -46793,23 +46783,23 @@ Calcite                                     3.41e-02
 
      R(18O)              	 1.99520e-03	        -4.9861  permil    
      R(13C)              	 1.11443e-02	        -3.2072  permil    
-     R(14C)              	 1.01909e-13	         8.6665  pmc       
+     R(14C)              	 1.01909e-13	         8.6666  pmc       
      R(18O) H2O(l)       	 1.99520e-03	        -4.9876  permil    
      R(18O) OH-          	 1.92123e-03	        -41.875  permil    
      R(18O) H3O+         	 2.04133e-03	          18.02  permil    
      R(18O) O2(aq)       	 1.99520e-03	        -4.9876  permil    
      R(13C) CO2(aq)      	 1.10646e-02	        -10.341  permil    
-     R(14C) CO2(aq)      	 1.00454e-13	         8.5428  pmc       
+     R(14C) CO2(aq)      	 1.00455e-13	         8.5429  pmc       
      R(18O) CO2(aq)      	 2.07916e-03	         36.887  permil    
      R(18O) HCO3-        	 1.99520e-03	        -4.9876  permil    
      R(13C) HCO3-        	 1.11608e-02	        -1.7309  permil    
-     R(14C) HCO3-        	 1.02210e-13	         8.6921  pmc       
+     R(14C) HCO3-        	 1.02210e-13	         8.6922  pmc       
      R(18O) CO3-2        	 1.99520e-03	        -4.9876  permil    
      R(13C) CO3-2        	 1.11448e-02	        -3.1635  permil    
-     R(14C) CO3-2        	 1.01917e-13	         8.6672  pmc       
+     R(14C) CO3-2        	 1.01917e-13	         8.6673  pmc       
      R(18O) Calcite      	 2.05264e-03	         23.659  permil    
      R(13C) Calcite      	 1.11830e-02	        0.24636  permil    
-     R(14C) Calcite      	 1.02615e-13	         8.7266  pmc       
+     R(14C) Calcite      	 1.02616e-13	         8.7267  pmc       
 
 --------------------------------Isotope Alphas---------------------------------
 
@@ -46819,12 +46809,12 @@ Calcite                                     3.41e-02
 
 Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
 Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
-Alpha 18O O2(aq)/H2O(l)                           1   -2.2482e-09             0
+Alpha 18O O2(aq)/H2O(l)                           1   -2.2292e-09             0
 Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1   -2.2204e-12             0
+Alpha 18O HCO3-/H2O(l)                            1   -3.8858e-12             0
 Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
 Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1   -1.4329e-09             0
+Alpha 18O CO3-2/H2O(l)                            1    -1.648e-09             0
 Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
 Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
 Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
@@ -46844,14 +46834,14 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.989      Charge balance
-                                       pe  =  11.276      Adjusted to redox equilibrium
+                                       pe  =  11.458      Adjusted to redox equilibrium
                         Activity of water  =   0.998
                  Ionic strength (mol/kgw)  =   7.138e-03
                        Mass of water (kg)  =   9.971e-01
                  Total alkalinity (eq/kg)  =   4.902e-03
                        Total CO2 (mol/kg)  =   5.840e-03
                          Temperature (°C)  =  25.00
-                  Electrical balance (eq)  =   1.821e-13
+                  Electrical balance (eq)  =   3.125e-13
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
                                Iterations  =   2
                                   Total H  = 1.110126e+02
@@ -46866,24 +46856,24 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
    OH-             1.063e-07   9.713e-08    -6.973    -7.013    -0.039     (0)  
    H2O             5.556e+01   9.980e-01     1.745    -0.001     0.000     18.07
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -124.720  -124.719     0.001     (0)  
+   CH4             0.000e+00   0.000e+00  -126.172  -126.171     0.001     (0)  
 C(4)          5.840e-03
    HCO3-           4.704e-03   4.303e-03    -2.328    -2.366    -0.039     (0)  
    CO2             9.958e-04   9.974e-04    -3.002    -3.001     0.001     (0)  
    CaHCO3+         9.932e-05   9.111e-05    -4.003    -4.040    -0.037     (0)  
    HCO2[18O]-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    HC[18O]O2-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
+   HCO[18O]O-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    CaCO3           5.461e-06   5.470e-06    -5.263    -5.262     0.001     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CO3-2           2.801e-06   1.962e-06    -5.553    -5.707    -0.155     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
+   HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HCO[18O]2-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HC[18O]2O-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
-   HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    CO2[18O]-2      1.677e-08   1.175e-08    -7.776    -7.930    -0.155     (0)  
 Ca            2.451e-03
    Ca+2            2.345e-03   1.659e-03    -2.630    -2.780    -0.150     (0)  
@@ -46891,81 +46881,81 @@ Ca            2.451e-03
    CaCO3           5.461e-06   5.470e-06    -5.263    -5.262     0.001     (0)  
    CaH[13C]O3+     1.109e-06   1.017e-06    -5.955    -5.993    -0.037     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    Ca[13C]O3       6.086e-08   6.096e-08    -7.216    -7.215     0.001     (0)  
    CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-H(0)          4.196e-40
-   H2              2.098e-40   2.102e-40   -39.678   -39.677     0.001     (0)  
-O(0)          1.884e-13
-   O2              9.385e-14   9.400e-14   -13.028   -13.027     0.001     (0)  
-   O[18O]          3.745e-16   3.751e-16   -15.427   -15.426     0.001     (0)  
+H(0)          0.000e+00
+   H2              0.000e+00   0.000e+00   -40.041   -40.041     0.001     (0)  
+O(0)          1.003e-12
+   O2              4.996e-13   5.005e-13   -12.301   -12.301     0.001     (0)  
+   O[18O]          1.994e-15   1.997e-15   -14.700   -14.700     0.001     (0)  
 [13C](-4)     0.000e+00
-   [13C]H4         0.000e+00   0.000e+00  -126.676  -126.675     0.001     (0)  
+   [13C]H4         0.000e+00   0.000e+00  -128.128  -128.127     0.001     (0)  
 [13C](4)      6.508e-05
    H[13C]O3-       5.250e-05   4.803e-05    -4.280    -4.319    -0.039     (0)  
    [13C]O2         1.102e-05   1.104e-05    -4.958    -4.957     0.001     (0)  
    CaH[13C]O3+     1.109e-06   1.017e-06    -5.955    -5.993    -0.037     (0)  
    H[13C]O2[18O]-   1.047e-07   9.582e-08    -6.980    -7.019    -0.039     (0)  
-   H[13C]O[18O]O-   1.047e-07   9.582e-08    -6.980    -7.019    -0.039     (0)  
    H[13C][18O]O2-   1.047e-07   9.582e-08    -6.980    -7.019    -0.039     (0)  
+   H[13C]O[18O]O-   1.047e-07   9.582e-08    -6.980    -7.019    -0.039     (0)  
    Ca[13C]O3       6.086e-08   6.096e-08    -7.216    -7.215     0.001     (0)  
    [13C]O[18O]     4.582e-08   4.589e-08    -7.339    -7.338     0.001     (0)  
    [13C]O3-2       3.122e-08   2.187e-08    -7.506    -7.660    -0.155     (0)  
-   CaH[13C]O2[18O]+   2.212e-09   2.029e-09    -8.655    -8.693    -0.037     (0)  
    CaH[13C]O[18O]O+   2.212e-09   2.029e-09    -8.655    -8.693    -0.037     (0)  
    CaH[13C][18O]O2+   2.212e-09   2.029e-09    -8.655    -8.693    -0.037     (0)  
+   CaH[13C]O2[18O]+   2.212e-09   2.029e-09    -8.655    -8.693    -0.037     (0)  
    Ca[13C]O2[18O]   3.643e-10   3.649e-10    -9.439    -9.438     0.001     (0)  
-   H[13C]O[18O]2-   2.090e-10   1.912e-10    -9.680    -9.719    -0.039     (0)  
-   H[13C][18O]2O-   2.090e-10   1.912e-10    -9.680    -9.719    -0.039     (0)  
    H[13C][18O]O[18O]-   2.090e-10   1.912e-10    -9.680    -9.719    -0.039     (0)  
+   H[13C][18O]2O-   2.090e-10   1.912e-10    -9.680    -9.719    -0.039     (0)  
+   H[13C]O[18O]2-   2.090e-10   1.912e-10    -9.680    -9.719    -0.039     (0)  
    [13C]O2[18O]-2   1.869e-10   1.309e-10    -9.728    -9.883    -0.155     (0)  
 [14C](-4)     0.000e+00
-   [14C]H4         0.000e+00   0.000e+00  -137.718  -137.717     0.001     (0)  
+   [14C]H4         0.000e+00   0.000e+00  -139.170  -139.169     0.001     (0)  
 [14C](4)      5.951e-16
    H[14C]O3-       4.807e-16   4.398e-16   -15.318   -15.357    -0.039     (0)  
    [14C]O2         1.000e-16   1.002e-16   -16.000   -15.999     0.001     (0)  
    CaH[14C]O3+     1.015e-17   9.313e-18   -16.993   -17.031    -0.037     (0)  
-   H[14C]O2[18O]-   9.592e-19   8.775e-19   -18.018   -18.057    -0.039     (0)  
-   H[14C]O[18O]O-   9.592e-19   8.775e-19   -18.018   -18.057    -0.039     (0)  
    H[14C][18O]O2-   9.592e-19   8.775e-19   -18.018   -18.057    -0.039     (0)  
+   H[14C]O[18O]O-   9.592e-19   8.775e-19   -18.018   -18.057    -0.039     (0)  
+   H[14C]O2[18O]-   9.592e-19   8.775e-19   -18.018   -18.057    -0.039     (0)  
    Ca[14C]O3       5.565e-19   5.574e-19   -18.255   -18.254     0.001     (0)  
    [14C]O[18O]     4.160e-19   4.167e-19   -18.381   -18.380     0.001     (0)  
    [14C]O3-2       2.855e-19   2.000e-19   -18.544   -18.699    -0.155     (0)  
    CaH[14C]O2[18O]+   2.025e-20   1.858e-20   -19.693   -19.731    -0.037     (0)  
-   CaH[14C]O[18O]O+   2.025e-20   1.858e-20   -19.693   -19.731    -0.037     (0)  
    CaH[14C][18O]O2+   2.025e-20   1.858e-20   -19.693   -19.731    -0.037     (0)  
+   CaH[14C]O[18O]O+   2.025e-20   1.858e-20   -19.693   -19.731    -0.037     (0)  
    Ca[14C]O2[18O]   3.331e-21   3.337e-21   -20.477   -20.477     0.001     (0)  
+   H[14C][18O]O[18O]-   1.914e-21   1.751e-21   -20.718   -20.757    -0.039     (0)  
    H[14C]O[18O]2-   1.914e-21   1.751e-21   -20.718   -20.757    -0.039     (0)  
    H[14C][18O]2O-   1.914e-21   1.751e-21   -20.718   -20.757    -0.039     (0)  
-   H[14C][18O]O[18O]-   1.914e-21   1.751e-21   -20.718   -20.757    -0.039     (0)  
    [14C]O2[18O]-2   1.709e-21   1.197e-21   -20.767   -20.922    -0.155     (0)  
 [18O](-2)     1.109e-01
    H2[18O]         1.108e-01   1.991e-03    -0.955    -2.701    -1.746     (0)  
    HCO2[18O]-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    HC[18O]O2-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
+   HCO[18O]O-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-[18O](0)      3.752e-16
-   O[18O]          3.745e-16   3.751e-16   -15.427   -15.426     0.001     (0)  
-   [18O]2          3.736e-19   3.742e-19   -18.428   -18.427     0.001     (0)  
+   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+[18O](0)      1.998e-15
+   O[18O]          1.994e-15   1.997e-15   -14.700   -14.700     0.001     (0)  
+   [18O]2          1.989e-18   1.992e-18   -17.701   -17.701     0.001     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
   [13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
-  [13C]H4(g)     -123.81   -126.67   -2.86  [13C]H4
+  [13C]H4(g)     -125.27   -128.13   -2.86  [13C]H4
   [13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
   [13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
   [14C][18O]2(g)  -19.90    -21.40   -1.50  [14C][18O]2
-  [14C]H4(g)     -134.86   -137.72   -2.86  [14C]H4
+  [14C]H4(g)     -136.31   -139.17   -2.86  [14C]H4
   [14C]O2(g)      -14.53    -16.00   -1.47  [14C]O2
   [14C]O[18O](g)  -16.91    -18.70   -1.79  [14C]O[18O]
-  [18O]2(g)       -16.14    -18.43   -2.29  [18O]2
+  [18O]2(g)       -15.41    -17.70   -2.29  [18O]2
   C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
   Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
   Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
@@ -46979,14 +46969,14 @@ O(0)          1.884e-13
   CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
   CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
   Calcite          -0.01     -8.49   -8.48  CaCO3
-  CH4(g)         -121.86   -124.72   -2.86  CH4
+  CH4(g)         -123.31   -126.17   -2.86  CH4
   CO2(g)           -1.53     -3.00   -1.47  CO2
   CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-  H2(g)           -36.53    -39.68   -3.15  H2
+  H2(g)           -36.89    -40.04   -3.15  H2
   H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
   H2O(g)           -1.51     -0.00    1.51  H2O
-  O2(g)           -10.13    -13.03   -2.89  O2
-  O[18O](g)       -12.83    -15.73   -2.89  O[18O]
+  O2(g)            -9.41    -12.30   -2.89  O2
+  O[18O](g)       -12.11    -15.00   -2.89  O[18O]
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -47056,17 +47046,17 @@ Calcite                                     3.46e-02
      R(18O) H3O+         	 2.04133e-03	          18.02  permil    
      R(18O) O2(aq)       	 1.99520e-03	        -4.9875  permil    
      R(13C) CO2(aq)      	 1.10648e-02	        -10.318  permil    
-     R(14C) CO2(aq)      	 9.92111e-14	         8.4371  pmc       
+     R(14C) CO2(aq)      	 9.92117e-14	         8.4372  pmc       
      R(18O) CO2(aq)      	 2.07917e-03	         36.887  permil    
      R(18O) HCO3-        	 1.99520e-03	        -4.9875  permil    
      R(13C) HCO3-        	 1.11611e-02	        -1.7083  permil    
      R(14C) HCO3-        	 1.00945e-13	         8.5846  pmc       
      R(18O) CO3-2        	 1.99520e-03	        -4.9875  permil    
      R(13C) CO3-2        	 1.11451e-02	         -3.141  permil    
-     R(14C) CO3-2        	 1.00655e-13	         8.5599  pmc       
+     R(14C) CO3-2        	 1.00656e-13	           8.56  pmc       
      R(18O) Calcite      	 2.05264e-03	         23.659  permil    
      R(13C) Calcite      	 1.11832e-02	        0.26894  permil    
-     R(14C) Calcite      	 1.01345e-13	         8.6186  pmc       
+     R(14C) Calcite      	 1.01346e-13	         8.6187  pmc       
 
 --------------------------------Isotope Alphas---------------------------------
 
@@ -47076,12 +47066,12 @@ Calcite                                     3.46e-02
 
 Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
 Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
-Alpha 18O O2(aq)/H2O(l)                           1   -2.2657e-09             0
+Alpha 18O O2(aq)/H2O(l)                           1   -2.2466e-09             0
 Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1    1.1102e-12             0
+Alpha 18O HCO3-/H2O(l)                            1    -4.996e-12             0
 Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
 Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1    -1.577e-09             0
+Alpha 18O CO3-2/H2O(l)                            1   -1.7233e-09             0
 Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
 Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
 Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
@@ -47101,14 +47091,14 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.989      Charge balance
-                                       pe  =  11.282      Adjusted to redox equilibrium
+                                       pe  =  11.461      Adjusted to redox equilibrium
                         Activity of water  =   0.998
                  Ionic strength (mol/kgw)  =   7.138e-03
                        Mass of water (kg)  =   9.971e-01
                  Total alkalinity (eq/kg)  =   4.902e-03
                        Total CO2 (mol/kg)  =   5.840e-03
                          Temperature (°C)  =  25.00
-                  Electrical balance (eq)  =   1.821e-13
+                  Electrical balance (eq)  =   3.125e-13
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
                                Iterations  =   2
                                   Total H  = 1.110126e+02
@@ -47123,14 +47113,14 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
    OH-             1.063e-07   9.713e-08    -6.973    -7.013    -0.039     (0)  
    H2O             5.556e+01   9.980e-01     1.745    -0.001     0.000     18.07
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -124.766  -124.765     0.001     (0)  
+   CH4             0.000e+00   0.000e+00  -126.199  -126.198     0.001     (0)  
 C(4)          5.840e-03
    HCO3-           4.704e-03   4.303e-03    -2.328    -2.366    -0.039     (0)  
    CO2             9.958e-04   9.974e-04    -3.002    -3.001     0.001     (0)  
    CaHCO3+         9.932e-05   9.111e-05    -4.003    -4.040    -0.037     (0)  
-   HCO2[18O]-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    HC[18O]O2-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
+   HCO[18O]O-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
+   HCO2[18O]-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    CaCO3           5.461e-06   5.470e-06    -5.263    -5.262     0.001     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CO3-2           2.801e-06   1.962e-06    -5.553    -5.707    -0.155     (0)  
@@ -47138,9 +47128,9 @@ C(4)          5.840e-03
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
+   HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HCO[18O]2-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HC[18O]2O-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
-   HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    CO2[18O]-2      1.677e-08   1.175e-08    -7.776    -7.930    -0.155     (0)  
 Ca            2.451e-03
    Ca+2            2.345e-03   1.659e-03    -2.630    -2.780    -0.150     (0)  
@@ -47148,50 +47138,50 @@ Ca            2.451e-03
    CaCO3           5.461e-06   5.470e-06    -5.263    -5.262     0.001     (0)  
    CaH[13C]O3+     1.109e-06   1.017e-06    -5.955    -5.993    -0.037     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    Ca[13C]O3       6.086e-08   6.096e-08    -7.216    -7.215     0.001     (0)  
    CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-H(0)          4.086e-40
-   H2              2.043e-40   2.046e-40   -39.690   -39.689     0.001     (0)  
-O(0)          1.988e-13
-   O2              9.901e-14   9.917e-14   -13.004   -13.004     0.001     (0)  
-   O[18O]          3.951e-16   3.957e-16   -15.403   -15.403     0.001     (0)  
+H(0)          0.000e+00
+   H2              0.000e+00   0.000e+00   -40.048   -40.047     0.001     (0)  
+O(0)          1.035e-12
+   O2              5.155e-13   5.163e-13   -12.288   -12.287     0.001     (0)  
+   O[18O]          2.057e-15   2.060e-15   -14.687   -14.686     0.001     (0)  
 [13C](-4)     0.000e+00
-   [13C]H4         0.000e+00   0.000e+00  -126.722  -126.721     0.001     (0)  
+   [13C]H4         0.000e+00   0.000e+00  -128.155  -128.154     0.001     (0)  
 [13C](4)      6.508e-05
    H[13C]O3-       5.250e-05   4.803e-05    -4.280    -4.319    -0.039     (0)  
    [13C]O2         1.102e-05   1.104e-05    -4.958    -4.957     0.001     (0)  
    CaH[13C]O3+     1.109e-06   1.017e-06    -5.955    -5.993    -0.037     (0)  
-   H[13C]O2[18O]-   1.047e-07   9.582e-08    -6.980    -7.019    -0.039     (0)  
-   H[13C]O[18O]O-   1.047e-07   9.582e-08    -6.980    -7.019    -0.039     (0)  
    H[13C][18O]O2-   1.047e-07   9.582e-08    -6.980    -7.019    -0.039     (0)  
+   H[13C]O[18O]O-   1.047e-07   9.582e-08    -6.980    -7.019    -0.039     (0)  
+   H[13C]O2[18O]-   1.047e-07   9.582e-08    -6.980    -7.019    -0.039     (0)  
    Ca[13C]O3       6.086e-08   6.096e-08    -7.216    -7.215     0.001     (0)  
    [13C]O[18O]     4.582e-08   4.589e-08    -7.339    -7.338     0.001     (0)  
    [13C]O3-2       3.122e-08   2.187e-08    -7.506    -7.660    -0.155     (0)  
+   CaH[13C][18O]O2+   2.212e-09   2.029e-09    -8.655    -8.693    -0.037     (0)  
    CaH[13C]O2[18O]+   2.212e-09   2.029e-09    -8.655    -8.693    -0.037     (0)  
    CaH[13C]O[18O]O+   2.212e-09   2.029e-09    -8.655    -8.693    -0.037     (0)  
-   CaH[13C][18O]O2+   2.212e-09   2.029e-09    -8.655    -8.693    -0.037     (0)  
    Ca[13C]O2[18O]   3.643e-10   3.649e-10    -9.439    -9.438     0.001     (0)  
-   H[13C]O[18O]2-   2.090e-10   1.912e-10    -9.680    -9.719    -0.039     (0)  
-   H[13C][18O]2O-   2.090e-10   1.912e-10    -9.680    -9.719    -0.039     (0)  
    H[13C][18O]O[18O]-   2.090e-10   1.912e-10    -9.680    -9.719    -0.039     (0)  
+   H[13C][18O]2O-   2.090e-10   1.912e-10    -9.680    -9.719    -0.039     (0)  
+   H[13C]O[18O]2-   2.090e-10   1.912e-10    -9.680    -9.719    -0.039     (0)  
    [13C]O2[18O]-2   1.869e-10   1.309e-10    -9.728    -9.883    -0.155     (0)  
 [14C](-4)     0.000e+00
-   [14C]H4         0.000e+00   0.000e+00  -137.769  -137.769     0.001     (0)  
+   [14C]H4         0.000e+00   0.000e+00  -139.203  -139.202     0.001     (0)  
 [14C](4)      5.878e-16
    H[14C]O3-       4.748e-16   4.344e-16   -15.323   -15.362    -0.039     (0)  
-   [14C]O2         9.879e-17   9.896e-17   -16.005   -16.005     0.001     (0)  
+   [14C]O2         9.880e-17   9.896e-17   -16.005   -16.005     0.001     (0)  
    CaH[14C]O3+     1.003e-17   9.197e-18   -16.999   -17.036    -0.037     (0)  
-   H[14C]O2[18O]-   9.473e-19   8.667e-19   -18.024   -18.062    -0.039     (0)  
-   H[14C]O[18O]O-   9.473e-19   8.667e-19   -18.024   -18.062    -0.039     (0)  
    H[14C][18O]O2-   9.473e-19   8.667e-19   -18.024   -18.062    -0.039     (0)  
+   H[14C]O[18O]O-   9.473e-19   8.667e-19   -18.024   -18.062    -0.039     (0)  
+   H[14C]O2[18O]-   9.473e-19   8.667e-19   -18.024   -18.062    -0.039     (0)  
    Ca[14C]O3       5.496e-19   5.505e-19   -18.260   -18.259     0.001     (0)  
    [14C]O[18O]     4.108e-19   4.115e-19   -18.386   -18.386     0.001     (0)  
    [14C]O3-2       2.820e-19   1.975e-19   -18.550   -18.704    -0.155     (0)  
    CaH[14C]O2[18O]+   2.000e-20   1.835e-20   -19.699   -19.736    -0.037     (0)  
-   CaH[14C]O[18O]O+   2.000e-20   1.835e-20   -19.699   -19.736    -0.037     (0)  
    CaH[14C][18O]O2+   2.000e-20   1.835e-20   -19.699   -19.736    -0.037     (0)  
+   CaH[14C]O[18O]O+   2.000e-20   1.835e-20   -19.699   -19.736    -0.037     (0)  
    Ca[14C]O2[18O]   3.290e-21   3.295e-21   -20.483   -20.482     0.001     (0)  
    H[14C]O[18O]2-   1.890e-21   1.729e-21   -20.724   -20.762    -0.039     (0)  
    H[14C][18O]2O-   1.890e-21   1.729e-21   -20.724   -20.762    -0.039     (0)  
@@ -47200,29 +47190,29 @@ O(0)          1.988e-13
 [18O](-2)     1.109e-01
    H2[18O]         1.108e-01   1.991e-03    -0.955    -2.701    -1.746     (0)  
    HCO2[18O]-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    HC[18O]O2-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
+   HCO[18O]O-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-[18O](0)      3.959e-16
-   O[18O]          3.951e-16   3.957e-16   -15.403   -15.403     0.001     (0)  
-   [18O]2          3.941e-19   3.948e-19   -18.404   -18.404     0.001     (0)  
+[18O](0)      2.061e-15
+   O[18O]          2.057e-15   2.060e-15   -14.687   -14.686     0.001     (0)  
+   [18O]2          2.052e-18   2.055e-18   -17.688   -17.687     0.001     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
   [13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
-  [13C]H4(g)     -123.86   -126.72   -2.86  [13C]H4
+  [13C]H4(g)     -125.29   -128.15   -2.86  [13C]H4
   [13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
   [13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
   [14C][18O]2(g)  -19.90    -21.40   -1.50  [14C][18O]2
-  [14C]H4(g)     -134.91   -137.77   -2.86  [14C]H4
+  [14C]H4(g)     -136.34   -139.20   -2.86  [14C]H4
   [14C]O2(g)      -14.54    -16.00   -1.47  [14C]O2
   [14C]O[18O](g)  -16.92    -18.70   -1.79  [14C]O[18O]
-  [18O]2(g)       -16.11    -18.40   -2.29  [18O]2
+  [18O]2(g)       -15.40    -17.69   -2.29  [18O]2
   C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
   Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
   Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
@@ -47236,14 +47226,14 @@ O(0)          1.988e-13
   CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
   CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
   Calcite          -0.01     -8.49   -8.48  CaCO3
-  CH4(g)         -121.91   -124.77   -2.86  CH4
+  CH4(g)         -123.34   -126.20   -2.86  CH4
   CO2(g)           -1.53     -3.00   -1.47  CO2
   CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-  H2(g)           -36.54    -39.69   -3.15  H2
+  H2(g)           -36.90    -40.05   -3.15  H2
   H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
   H2O(g)           -1.51     -0.00    1.51  H2O
-  O2(g)           -10.11    -13.00   -2.89  O2
-  O[18O](g)       -12.81    -15.70   -2.89  O[18O]
+  O2(g)            -9.39    -12.29   -2.89  O2
+  O[18O](g)       -12.09    -14.99   -2.89  O[18O]
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -47307,23 +47297,23 @@ Calcite                                     3.51e-02
 
      R(18O)              	 1.99520e-03	        -4.9858  permil    
      R(13C)              	 1.11448e-02	        -3.1627  permil    
-     R(14C)              	 9.94173e-14	         8.4547  pmc       
+     R(14C)              	 9.94179e-14	         8.4547  pmc       
      R(18O) H2O(l)       	 1.99520e-03	        -4.9873  permil    
      R(18O) OH-          	 1.92123e-03	        -41.875  permil    
      R(18O) H3O+         	 2.04133e-03	         18.021  permil    
      R(18O) O2(aq)       	 1.99520e-03	        -4.9873  permil    
      R(13C) CO2(aq)      	 1.10651e-02	        -10.297  permil    
-     R(14C) CO2(aq)      	 9.79984e-14	          8.334  pmc       
+     R(14C) CO2(aq)      	 9.79990e-14	          8.334  pmc       
      R(18O) CO2(aq)      	 2.07917e-03	         36.887  permil    
      R(18O) HCO3-        	 1.99520e-03	        -4.9873  permil    
      R(13C) HCO3-        	 1.11613e-02	        -1.6863  permil    
-     R(14C) HCO3-        	 9.97109e-14	         8.4796  pmc       
+     R(14C) HCO3-        	 9.97116e-14	         8.4797  pmc       
      R(18O) CO3-2        	 1.99520e-03	        -4.9873  permil    
      R(13C) CO3-2        	 1.11453e-02	         -3.119  permil    
-     R(14C) CO3-2        	 9.94249e-14	         8.4553  pmc       
+     R(14C) CO3-2        	 9.94256e-14	         8.4554  pmc       
      R(18O) Calcite      	 2.05264e-03	         23.659  permil    
      R(13C) Calcite      	 1.11835e-02	        0.29097  permil    
-     R(14C) Calcite      	 1.00106e-13	         8.5133  pmc       
+     R(14C) Calcite      	 1.00107e-13	         8.5133  pmc       
 
 --------------------------------Isotope Alphas---------------------------------
 
@@ -47333,12 +47323,12 @@ Calcite                                     3.51e-02
 
 Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
 Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
-Alpha 18O O2(aq)/H2O(l)                           1   -2.2469e-09             0
+Alpha 18O O2(aq)/H2O(l)                           1   -2.2934e-09             0
 Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1    -5.218e-12             0
+Alpha 18O HCO3-/H2O(l)                            1   -6.5503e-12             0
 Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
 Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1    -1.798e-09             0
+Alpha 18O CO3-2/H2O(l)                            1   -1.6028e-09             0
 Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
 Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
 Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
@@ -47358,14 +47348,14 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.989      Charge balance
-                                       pe  =  11.265      Adjusted to redox equilibrium
+                                       pe  =  11.457      Adjusted to redox equilibrium
                         Activity of water  =   0.998
                  Ionic strength (mol/kgw)  =   7.138e-03
                        Mass of water (kg)  =   9.971e-01
                  Total alkalinity (eq/kg)  =   4.902e-03
                        Total CO2 (mol/kg)  =   5.840e-03
                          Temperature (°C)  =  25.00
-                  Electrical balance (eq)  =   1.821e-13
+                  Electrical balance (eq)  =   3.125e-13
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
                                Iterations  =   2
                                   Total H  = 1.110126e+02
@@ -47380,24 +47370,24 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
    OH-             1.063e-07   9.713e-08    -6.973    -7.013    -0.039     (0)  
    H2O             5.556e+01   9.980e-01     1.745    -0.001     0.000     18.07
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -124.632  -124.632     0.001     (0)  
+   CH4             0.000e+00   0.000e+00  -126.169  -126.168     0.001     (0)  
 C(4)          5.840e-03
    HCO3-           4.704e-03   4.303e-03    -2.328    -2.366    -0.039     (0)  
    CO2             9.958e-04   9.974e-04    -3.002    -3.001     0.001     (0)  
    CaHCO3+         9.932e-05   9.111e-05    -4.003    -4.040    -0.037     (0)  
-   HCO2[18O]-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    HCO[18O]O-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
+   HCO2[18O]-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    HC[18O]O2-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    CaCO3           5.461e-06   5.470e-06    -5.263    -5.262     0.001     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CO3-2           2.801e-06   1.962e-06    -5.553    -5.707    -0.155     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
+   HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HCO[18O]2-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HC[18O]2O-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
-   HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    CO2[18O]-2      1.677e-08   1.175e-08    -7.776    -7.930    -0.155     (0)  
 Ca            2.451e-03
    Ca+2            2.345e-03   1.659e-03    -2.630    -2.780    -0.150     (0)  
@@ -47405,23 +47395,23 @@ Ca            2.451e-03
    CaCO3           5.461e-06   5.470e-06    -5.263    -5.262     0.001     (0)  
    CaH[13C]O3+     1.109e-06   1.017e-06    -5.955    -5.993    -0.037     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    Ca[13C]O3       6.086e-08   6.096e-08    -7.216    -7.215     0.001     (0)  
    CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-H(0)          4.412e-40
-   H2              2.206e-40   2.210e-40   -39.656   -39.656     0.001     (0)  
-O(0)          1.704e-13
-   O2              8.488e-14   8.502e-14   -13.071   -13.070     0.001     (0)  
-   O[18O]          3.387e-16   3.393e-16   -15.470   -15.469     0.001     (0)  
+H(0)          0.000e+00
+   H2              0.000e+00   0.000e+00   -40.040   -40.040     0.001     (0)  
+O(0)          9.995e-13
+   O2              4.978e-13   4.986e-13   -12.303   -12.302     0.001     (0)  
+   O[18O]          1.986e-15   1.990e-15   -14.702   -14.701     0.001     (0)  
 [13C](-4)     0.000e+00
-   [13C]H4         0.000e+00   0.000e+00  -126.588  -126.588     0.001     (0)  
+   [13C]H4         0.000e+00   0.000e+00  -128.125  -128.124     0.001     (0)  
 [13C](4)      6.508e-05
    H[13C]O3-       5.250e-05   4.803e-05    -4.280    -4.319    -0.039     (0)  
    [13C]O2         1.102e-05   1.104e-05    -4.958    -4.957     0.001     (0)  
    CaH[13C]O3+     1.109e-06   1.017e-06    -5.955    -5.993    -0.037     (0)  
-   H[13C]O2[18O]-   1.047e-07   9.583e-08    -6.980    -7.019    -0.039     (0)  
    H[13C]O[18O]O-   1.047e-07   9.583e-08    -6.980    -7.019    -0.039     (0)  
+   H[13C]O2[18O]-   1.047e-07   9.583e-08    -6.980    -7.019    -0.039     (0)  
    H[13C][18O]O2-   1.047e-07   9.583e-08    -6.980    -7.019    -0.039     (0)  
    Ca[13C]O3       6.086e-08   6.096e-08    -7.216    -7.215     0.001     (0)  
    [13C]O[18O]     4.582e-08   4.589e-08    -7.339    -7.338     0.001     (0)  
@@ -47430,56 +47420,56 @@ O(0)          1.704e-13
    CaH[13C]O[18O]O+   2.212e-09   2.029e-09    -8.655    -8.693    -0.037     (0)  
    CaH[13C][18O]O2+   2.212e-09   2.029e-09    -8.655    -8.693    -0.037     (0)  
    Ca[13C]O2[18O]   3.643e-10   3.649e-10    -9.439    -9.438     0.001     (0)  
-   H[13C]O[18O]2-   2.090e-10   1.912e-10    -9.680    -9.719    -0.039     (0)  
-   H[13C][18O]2O-   2.090e-10   1.912e-10    -9.680    -9.719    -0.039     (0)  
    H[13C][18O]O[18O]-   2.090e-10   1.912e-10    -9.680    -9.719    -0.039     (0)  
+   H[13C][18O]2O-   2.090e-10   1.912e-10    -9.680    -9.719    -0.039     (0)  
+   H[13C]O[18O]2-   2.090e-10   1.912e-10    -9.680    -9.719    -0.039     (0)  
    [13C]O2[18O]-2   1.869e-10   1.309e-10    -9.728    -9.883    -0.155     (0)  
 [14C](-4)     0.000e+00
-   [14C]H4         0.000e+00   0.000e+00  -137.641  -137.640     0.001     (0)  
+   [14C]H4         0.000e+00   0.000e+00  -139.178  -139.177     0.001     (0)  
 [14C](4)      5.806e-16
    H[14C]O3-       4.690e-16   4.291e-16   -15.329   -15.367    -0.039     (0)  
    [14C]O2         9.759e-17   9.775e-17   -16.011   -16.010     0.001     (0)  
    CaH[14C]O3+     9.904e-18   9.085e-18   -17.004   -17.042    -0.037     (0)  
-   H[14C]O2[18O]-   9.357e-19   8.561e-19   -18.029   -18.067    -0.039     (0)  
-   H[14C]O[18O]O-   9.357e-19   8.561e-19   -18.029   -18.067    -0.039     (0)  
    H[14C][18O]O2-   9.357e-19   8.561e-19   -18.029   -18.067    -0.039     (0)  
+   H[14C]O[18O]O-   9.357e-19   8.561e-19   -18.029   -18.067    -0.039     (0)  
+   H[14C]O2[18O]-   9.357e-19   8.561e-19   -18.029   -18.067    -0.039     (0)  
    Ca[14C]O3       5.429e-19   5.438e-19   -18.265   -18.265     0.001     (0)  
    [14C]O[18O]     4.058e-19   4.065e-19   -18.392   -18.391     0.001     (0)  
    [14C]O3-2       2.785e-19   1.951e-19   -18.555   -18.710    -0.155     (0)  
    CaH[14C]O2[18O]+   1.976e-20   1.813e-20   -19.704   -19.742    -0.037     (0)  
-   CaH[14C]O[18O]O+   1.976e-20   1.813e-20   -19.704   -19.742    -0.037     (0)  
    CaH[14C][18O]O2+   1.976e-20   1.813e-20   -19.704   -19.742    -0.037     (0)  
+   CaH[14C]O[18O]O+   1.976e-20   1.813e-20   -19.704   -19.742    -0.037     (0)  
    Ca[14C]O2[18O]   3.250e-21   3.255e-21   -20.488   -20.487     0.001     (0)  
-   H[14C]O[18O]2-   1.867e-21   1.708e-21   -20.729   -20.768    -0.039     (0)  
    H[14C][18O]2O-   1.867e-21   1.708e-21   -20.729   -20.768    -0.039     (0)  
    H[14C][18O]O[18O]-   1.867e-21   1.708e-21   -20.729   -20.768    -0.039     (0)  
+   H[14C]O[18O]2-   1.867e-21   1.708e-21   -20.729   -20.768    -0.039     (0)  
    [14C]O2[18O]-2   1.667e-21   1.168e-21   -20.778   -20.933    -0.155     (0)  
 [18O](-2)     1.109e-01
    H2[18O]         1.108e-01   1.991e-03    -0.955    -2.701    -1.746     (0)  
    HCO2[18O]-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    HC[18O]O2-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
+   HCO[18O]O-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-[18O](0)      3.394e-16
-   O[18O]          3.387e-16   3.393e-16   -15.470   -15.469     0.001     (0)  
-   [18O]2          3.379e-19   3.384e-19   -18.471   -18.471     0.001     (0)  
+   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+[18O](0)      1.990e-15
+   O[18O]          1.986e-15   1.990e-15   -14.702   -14.701     0.001     (0)  
+   [18O]2          1.981e-18   1.985e-18   -17.703   -17.702     0.001     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
   [13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
-  [13C]H4(g)     -123.73   -126.59   -2.86  [13C]H4
+  [13C]H4(g)     -125.26   -128.12   -2.86  [13C]H4
   [13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
   [13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
   [14C][18O]2(g)  -19.91    -21.41   -1.50  [14C][18O]2
-  [14C]H4(g)     -134.78   -137.64   -2.86  [14C]H4
+  [14C]H4(g)     -136.32   -139.18   -2.86  [14C]H4
   [14C]O2(g)      -14.54    -16.01   -1.47  [14C]O2
   [14C]O[18O](g)  -16.92    -18.71   -1.79  [14C]O[18O]
-  [18O]2(g)       -16.18    -18.47   -2.29  [18O]2
+  [18O]2(g)       -15.41    -17.70   -2.29  [18O]2
   C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
   Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
   Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
@@ -47493,14 +47483,14 @@ O(0)          1.704e-13
   CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
   CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
   Calcite          -0.01     -8.49   -8.48  CaCO3
-  CH4(g)         -121.77   -124.63   -2.86  CH4
+  CH4(g)         -123.31   -126.17   -2.86  CH4
   CO2(g)           -1.53     -3.00   -1.47  CO2
   CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-  H2(g)           -36.51    -39.66   -3.15  H2
+  H2(g)           -36.89    -40.04   -3.15  H2
   H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
   H2O(g)           -1.51     -0.00    1.51  H2O
-  O2(g)           -10.18    -13.07   -2.89  O2
-  O[18O](g)       -12.88    -15.77   -2.89  O[18O]
+  O2(g)            -9.41    -12.30   -2.89  O2
+  O[18O](g)       -12.11    -15.00   -2.89  O[18O]
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -47564,23 +47554,23 @@ Calcite                                     3.56e-02
 
      R(18O)              	 1.99520e-03	        -4.9857  permil    
      R(13C)              	 1.11451e-02	        -3.1413  permil    
-     R(14C)              	 9.82167e-14	         8.3526  pmc       
+     R(14C)              	 9.82173e-14	         8.3526  pmc       
      R(18O) H2O(l)       	 1.99520e-03	        -4.9872  permil    
      R(18O) OH-          	 1.92123e-03	        -41.875  permil    
      R(18O) H3O+         	 2.04134e-03	         18.021  permil    
      R(18O) O2(aq)       	 1.99520e-03	        -4.9872  permil    
      R(13C) CO2(aq)      	 1.10653e-02	        -10.275  permil    
-     R(14C) CO2(aq)      	 9.68149e-14	         8.2333  pmc       
+     R(14C) CO2(aq)      	 9.68155e-14	         8.2334  pmc       
      R(18O) CO2(aq)      	 2.07917e-03	         36.887  permil    
      R(18O) HCO3-        	 1.99520e-03	        -4.9872  permil    
      R(13C) HCO3-        	 1.11616e-02	        -1.6649  permil    
-     R(14C) HCO3-        	 9.85068e-14	         8.3772  pmc       
+     R(14C) HCO3-        	 9.85074e-14	         8.3773  pmc       
      R(18O) CO3-2        	 1.99520e-03	        -4.9872  permil    
      R(13C) CO3-2        	 1.11456e-02	        -3.0976  permil    
-     R(14C) CO3-2        	 9.82243e-14	         8.3532  pmc       
+     R(14C) CO3-2        	 9.82249e-14	         8.3533  pmc       
      R(18O) Calcite      	 2.05264e-03	         23.659  permil    
      R(13C) Calcite      	 1.11837e-02	        0.31246  permil    
-     R(14C) Calcite      	 9.88974e-14	         8.4104  pmc       
+     R(14C) Calcite      	 9.88980e-14	         8.4105  pmc       
 
 --------------------------------Isotope Alphas---------------------------------
 
@@ -47590,12 +47580,12 @@ Calcite                                     3.56e-02
 
 Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
 Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
-Alpha 18O O2(aq)/H2O(l)                           1   -2.2893e-09             0
+Alpha 18O O2(aq)/H2O(l)                           1   -2.2716e-09             0
 Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1   -2.7756e-12             0
+Alpha 18O HCO3-/H2O(l)                            1    -5.218e-12             0
 Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
 Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1    -1.803e-09             0
+Alpha 18O CO3-2/H2O(l)                            1   -1.8134e-09             0
 Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
 Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
 Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
@@ -47615,14 +47605,14 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.989      Charge balance
-                                       pe  =  11.262      Adjusted to redox equilibrium
+                                       pe  =  11.455      Adjusted to redox equilibrium
                         Activity of water  =   0.998
                  Ionic strength (mol/kgw)  =   7.138e-03
                        Mass of water (kg)  =   9.971e-01
                  Total alkalinity (eq/kg)  =   4.902e-03
                        Total CO2 (mol/kg)  =   5.840e-03
                          Temperature (°C)  =  25.00
-                  Electrical balance (eq)  =   1.821e-13
+                  Electrical balance (eq)  =   3.125e-13
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
                                Iterations  =   2
                                   Total H  = 1.110126e+02
@@ -47637,14 +47627,14 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
    OH-             1.063e-07   9.713e-08    -6.973    -7.013    -0.039     (0)  
    H2O             5.556e+01   9.980e-01     1.745    -0.001     0.000     18.07
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -124.605  -124.604     0.001     (0)  
+   CH4             0.000e+00   0.000e+00  -126.152  -126.151     0.001     (0)  
 C(4)          5.840e-03
    HCO3-           4.704e-03   4.303e-03    -2.328    -2.366    -0.039     (0)  
    CO2             9.958e-04   9.974e-04    -3.002    -3.001     0.001     (0)  
    CaHCO3+         9.932e-05   9.111e-05    -4.003    -4.040    -0.037     (0)  
    HCO2[18O]-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    HC[18O]O2-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
+   HCO[18O]O-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    CaCO3           5.461e-06   5.470e-06    -5.263    -5.262     0.001     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CO3-2           2.801e-06   1.962e-06    -5.553    -5.707    -0.155     (0)  
@@ -47652,9 +47642,9 @@ C(4)          5.840e-03
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
+   HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HCO[18O]2-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HC[18O]2O-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
-   HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    CO2[18O]-2      1.677e-08   1.175e-08    -7.776    -7.930    -0.155     (0)  
 Ca            2.451e-03
    Ca+2            2.345e-03   1.659e-03    -2.630    -2.780    -0.150     (0)  
@@ -47662,81 +47652,81 @@ Ca            2.451e-03
    CaCO3           5.461e-06   5.470e-06    -5.263    -5.262     0.001     (0)  
    CaH[13C]O3+     1.109e-06   1.017e-06    -5.955    -5.993    -0.037     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    Ca[13C]O3       6.086e-08   6.096e-08    -7.216    -7.215     0.001     (0)  
    CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-H(0)          4.483e-40
-   H2              2.242e-40   2.245e-40   -39.649   -39.649     0.001     (0)  
-O(0)          1.651e-13
-   O2              8.222e-14   8.235e-14   -13.085   -13.084     0.001     (0)  
-   O[18O]          3.281e-16   3.286e-16   -15.484   -15.483     0.001     (0)  
+H(0)          0.000e+00
+   H2              0.000e+00   0.000e+00   -40.036   -40.035     0.001     (0)  
+O(0)          9.800e-13
+   O2              4.881e-13   4.889e-13   -12.312   -12.311     0.001     (0)  
+   O[18O]          1.948e-15   1.951e-15   -14.711   -14.710     0.001     (0)  
 [13C](-4)     0.000e+00
-   [13C]H4         0.000e+00   0.000e+00  -126.561  -126.560     0.001     (0)  
+   [13C]H4         0.000e+00   0.000e+00  -128.108  -128.107     0.001     (0)  
 [13C](4)      6.509e-05
    H[13C]O3-       5.250e-05   4.803e-05    -4.280    -4.318    -0.039     (0)  
    [13C]O2         1.102e-05   1.104e-05    -4.958    -4.957     0.001     (0)  
    CaH[13C]O3+     1.109e-06   1.017e-06    -5.955    -5.993    -0.037     (0)  
    H[13C]O2[18O]-   1.047e-07   9.583e-08    -6.980    -7.019    -0.039     (0)  
-   H[13C]O[18O]O-   1.047e-07   9.583e-08    -6.980    -7.019    -0.039     (0)  
    H[13C][18O]O2-   1.047e-07   9.583e-08    -6.980    -7.019    -0.039     (0)  
+   H[13C]O[18O]O-   1.047e-07   9.583e-08    -6.980    -7.019    -0.039     (0)  
    Ca[13C]O3       6.086e-08   6.096e-08    -7.216    -7.215     0.001     (0)  
    [13C]O[18O]     4.582e-08   4.590e-08    -7.339    -7.338     0.001     (0)  
    [13C]O3-2       3.122e-08   2.187e-08    -7.506    -7.660    -0.155     (0)  
-   CaH[13C]O2[18O]+   2.212e-09   2.029e-09    -8.655    -8.693    -0.037     (0)  
    CaH[13C]O[18O]O+   2.212e-09   2.029e-09    -8.655    -8.693    -0.037     (0)  
    CaH[13C][18O]O2+   2.212e-09   2.029e-09    -8.655    -8.693    -0.037     (0)  
+   CaH[13C]O2[18O]+   2.212e-09   2.029e-09    -8.655    -8.693    -0.037     (0)  
    Ca[13C]O2[18O]   3.643e-10   3.649e-10    -9.439    -9.438     0.001     (0)  
-   H[13C]O[18O]2-   2.090e-10   1.912e-10    -9.680    -9.719    -0.039     (0)  
-   H[13C][18O]2O-   2.090e-10   1.912e-10    -9.680    -9.719    -0.039     (0)  
    H[13C][18O]O[18O]-   2.090e-10   1.912e-10    -9.680    -9.719    -0.039     (0)  
+   H[13C][18O]2O-   2.090e-10   1.912e-10    -9.680    -9.719    -0.039     (0)  
+   H[13C]O[18O]2-   2.090e-10   1.912e-10    -9.680    -9.719    -0.039     (0)  
    [13C]O2[18O]-2   1.869e-10   1.309e-10    -9.728    -9.883    -0.155     (0)  
 [14C](-4)     0.000e+00
-   [14C]H4         0.000e+00   0.000e+00  -137.619  -137.618     0.001     (0)  
+   [14C]H4         0.000e+00   0.000e+00  -139.166  -139.165     0.001     (0)  
 [14C](4)      5.736e-16
    H[14C]O3-       4.633e-16   4.239e-16   -15.334   -15.373    -0.039     (0)  
    [14C]O2         9.641e-17   9.657e-17   -16.016   -16.015     0.001     (0)  
    CaH[14C]O3+     9.784e-18   8.975e-18   -17.009   -17.047    -0.037     (0)  
-   H[14C]O2[18O]-   9.244e-19   8.457e-19   -18.034   -18.073    -0.039     (0)  
-   H[14C]O[18O]O-   9.244e-19   8.457e-19   -18.034   -18.073    -0.039     (0)  
    H[14C][18O]O2-   9.244e-19   8.457e-19   -18.034   -18.073    -0.039     (0)  
+   H[14C]O[18O]O-   9.244e-19   8.457e-19   -18.034   -18.073    -0.039     (0)  
+   H[14C]O2[18O]-   9.244e-19   8.457e-19   -18.034   -18.073    -0.039     (0)  
    Ca[14C]O3       5.364e-19   5.372e-19   -18.271   -18.270     0.001     (0)  
    [14C]O[18O]     4.009e-19   4.016e-19   -18.397   -18.396     0.001     (0)  
    [14C]O3-2       2.751e-19   1.928e-19   -18.560   -18.715    -0.155     (0)  
    CaH[14C]O2[18O]+   1.952e-20   1.791e-20   -19.709   -19.747    -0.037     (0)  
-   CaH[14C]O[18O]O+   1.952e-20   1.791e-20   -19.709   -19.747    -0.037     (0)  
    CaH[14C][18O]O2+   1.952e-20   1.791e-20   -19.709   -19.747    -0.037     (0)  
+   CaH[14C]O[18O]O+   1.952e-20   1.791e-20   -19.709   -19.747    -0.037     (0)  
    Ca[14C]O2[18O]   3.210e-21   3.216e-21   -20.493   -20.493     0.001     (0)  
+   H[14C][18O]O[18O]-   1.844e-21   1.687e-21   -20.734   -20.773    -0.039     (0)  
    H[14C]O[18O]2-   1.844e-21   1.687e-21   -20.734   -20.773    -0.039     (0)  
    H[14C][18O]2O-   1.844e-21   1.687e-21   -20.734   -20.773    -0.039     (0)  
-   H[14C][18O]O[18O]-   1.844e-21   1.687e-21   -20.734   -20.773    -0.039     (0)  
    [14C]O2[18O]-2   1.647e-21   1.154e-21   -20.783   -20.938    -0.155     (0)  
 [18O](-2)     1.109e-01
    H2[18O]         1.108e-01   1.991e-03    -0.955    -2.701    -1.746     (0)  
    HCO2[18O]-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    HC[18O]O2-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
+   HCO[18O]O-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-[18O](0)      3.287e-16
-   O[18O]          3.281e-16   3.286e-16   -15.484   -15.483     0.001     (0)  
-   [18O]2          3.273e-19   3.278e-19   -18.485   -18.484     0.001     (0)  
+[18O](0)      1.951e-15
+   O[18O]          1.948e-15   1.951e-15   -14.711   -14.710     0.001     (0)  
+   [18O]2          1.943e-18   1.946e-18   -17.712   -17.711     0.001     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
   [13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
-  [13C]H4(g)     -123.70   -126.56   -2.86  [13C]H4
+  [13C]H4(g)     -125.25   -128.11   -2.86  [13C]H4
   [13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
   [13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
   [14C][18O]2(g)  -19.91    -21.42   -1.50  [14C][18O]2
-  [14C]H4(g)     -134.76   -137.62   -2.86  [14C]H4
+  [14C]H4(g)     -136.31   -139.17   -2.86  [14C]H4
   [14C]O2(g)      -14.55    -16.02   -1.47  [14C]O2
   [14C]O[18O](g)  -16.93    -18.72   -1.79  [14C]O[18O]
-  [18O]2(g)       -16.19    -18.48   -2.29  [18O]2
+  [18O]2(g)       -15.42    -17.71   -2.29  [18O]2
   C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
   Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
   Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
@@ -47750,14 +47740,14 @@ O(0)          1.651e-13
   CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
   CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
   Calcite          -0.01     -8.49   -8.48  CaCO3
-  CH4(g)         -121.74   -124.60   -2.86  CH4
+  CH4(g)         -123.29   -126.15   -2.86  CH4
   CO2(g)           -1.53     -3.00   -1.47  CO2
   CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-  H2(g)           -36.50    -39.65   -3.15  H2
+  H2(g)           -36.89    -40.04   -3.15  H2
   H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
   H2O(g)           -1.51     -0.00    1.51  H2O
-  O2(g)           -10.19    -13.08   -2.89  O2
-  O[18O](g)       -12.89    -15.78   -2.89  O[18O]
+  O2(g)            -9.42    -12.31   -2.89  O2
+  O[18O](g)       -12.12    -15.01   -2.89  O[18O]
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -47821,23 +47811,23 @@ Calcite                                     3.61e-02
 
      R(18O)              	 1.99520e-03	        -4.9856  permil    
      R(13C)              	 1.11453e-02	        -3.1204  permil    
-     R(14C)              	 9.70448e-14	         8.2529  pmc       
+     R(14C)              	 9.70454e-14	         8.2529  pmc       
      R(18O) H2O(l)       	 1.99520e-03	        -4.9871  permil    
      R(18O) OH-          	 1.92123e-03	        -41.875  permil    
      R(18O) H3O+         	 2.04134e-03	         18.021  permil    
      R(18O) O2(aq)       	 1.99520e-03	        -4.9871  permil    
      R(13C) CO2(aq)      	 1.10656e-02	        -10.255  permil    
-     R(14C) CO2(aq)      	 9.56597e-14	         8.1351  pmc       
+     R(14C) CO2(aq)      	 9.56603e-14	         8.1352  pmc       
      R(18O) CO2(aq)      	 2.07917e-03	         36.887  permil    
      R(18O) HCO3-        	 1.99520e-03	        -4.9871  permil    
      R(13C) HCO3-        	 1.11618e-02	         -1.644  permil    
-     R(14C) HCO3-        	 9.73314e-14	         8.2773  pmc       
+     R(14C) HCO3-        	 9.73320e-14	         8.2773  pmc       
      R(18O) CO3-2        	 1.99520e-03	        -4.9871  permil    
      R(13C) CO3-2        	 1.11458e-02	        -3.0767  permil    
-     R(14C) CO3-2        	 9.70523e-14	         8.2535  pmc       
+     R(14C) CO3-2        	 9.70529e-14	         8.2536  pmc       
      R(18O) Calcite      	 2.05264e-03	         23.659  permil    
      R(13C) Calcite      	 1.11839e-02	        0.33345  permil    
-     R(14C) Calcite      	 9.77174e-14	         8.3101  pmc       
+     R(14C) Calcite      	 9.77180e-14	         8.3101  pmc       
 
 --------------------------------Isotope Alphas---------------------------------
 
@@ -47847,12 +47837,12 @@ Calcite                                     3.61e-02
 
 Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
 Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
-Alpha 18O O2(aq)/H2O(l)                           1   -2.2639e-09             0
+Alpha 18O O2(aq)/H2O(l)                           1   -2.2795e-09             0
 Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1   -1.7764e-12             0
+Alpha 18O HCO3-/H2O(l)                            1   -6.6613e-13             0
 Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
 Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1   -1.5761e-09             0
+Alpha 18O CO3-2/H2O(l)                            1   -1.7241e-09             0
 Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
 Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
 Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
@@ -47872,14 +47862,14 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.989      Charge balance
-                                       pe  =  11.267      Adjusted to redox equilibrium
+                                       pe  =  11.454      Adjusted to redox equilibrium
                         Activity of water  =   0.998
                  Ionic strength (mol/kgw)  =   7.138e-03
                        Mass of water (kg)  =   9.971e-01
                  Total alkalinity (eq/kg)  =   4.902e-03
                        Total CO2 (mol/kg)  =   5.840e-03
                          Temperature (°C)  =  25.00
-                  Electrical balance (eq)  =   1.821e-13
+                  Electrical balance (eq)  =   3.125e-13
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
                                Iterations  =   2
                                   Total H  = 1.110126e+02
@@ -47894,24 +47884,24 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
    OH-             1.063e-07   9.713e-08    -6.973    -7.013    -0.039     (0)  
    H2O             5.556e+01   9.980e-01     1.745    -0.001     0.000     18.07
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -124.651  -124.650     0.001     (0)  
+   CH4             0.000e+00   0.000e+00  -126.141  -126.140     0.001     (0)  
 C(4)          5.840e-03
    HCO3-           4.704e-03   4.303e-03    -2.328    -2.366    -0.039     (0)  
    CO2             9.958e-04   9.974e-04    -3.002    -3.001     0.001     (0)  
    CaHCO3+         9.932e-05   9.111e-05    -4.003    -4.040    -0.037     (0)  
-   HCO2[18O]-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    HC[18O]O2-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
+   HCO[18O]O-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
+   HCO2[18O]-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    CaCO3           5.461e-06   5.470e-06    -5.263    -5.262     0.001     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CO3-2           2.801e-06   1.962e-06    -5.553    -5.707    -0.155     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
+   HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HCO[18O]2-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HC[18O]2O-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
-   HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    CO2[18O]-2      1.677e-08   1.175e-08    -7.776    -7.930    -0.155     (0)  
 Ca            2.451e-03
    Ca+2            2.345e-03   1.659e-03    -2.630    -2.780    -0.150     (0)  
@@ -47919,50 +47909,50 @@ Ca            2.451e-03
    CaCO3           5.461e-06   5.470e-06    -5.263    -5.262     0.001     (0)  
    CaH[13C]O3+     1.109e-06   1.017e-06    -5.955    -5.993    -0.037     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    Ca[13C]O3       6.086e-08   6.096e-08    -7.216    -7.215     0.001     (0)  
    CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-H(0)          4.366e-40
-   H2              2.183e-40   2.187e-40   -39.661   -39.660     0.001     (0)  
-O(0)          1.740e-13
-   O2              8.668e-14   8.682e-14   -13.062   -13.061     0.001     (0)  
-   O[18O]          3.459e-16   3.464e-16   -15.461   -15.460     0.001     (0)  
+H(0)          0.000e+00
+   H2              0.000e+00   0.000e+00   -40.033   -40.033     0.001     (0)  
+O(0)          9.677e-13
+   O2              4.819e-13   4.827e-13   -12.317   -12.316     0.001     (0)  
+   O[18O]          1.923e-15   1.926e-15   -14.716   -14.715     0.001     (0)  
 [13C](-4)     0.000e+00
-   [13C]H4         0.000e+00   0.000e+00  -126.607  -126.606     0.001     (0)  
+   [13C]H4         0.000e+00   0.000e+00  -128.097  -128.096     0.001     (0)  
 [13C](4)      6.509e-05
    H[13C]O3-       5.250e-05   4.803e-05    -4.280    -4.318    -0.039     (0)  
    [13C]O2         1.102e-05   1.104e-05    -4.958    -4.957     0.001     (0)  
    CaH[13C]O3+     1.109e-06   1.017e-06    -5.955    -5.993    -0.037     (0)  
-   H[13C]O2[18O]-   1.047e-07   9.583e-08    -6.980    -7.018    -0.039     (0)  
-   H[13C]O[18O]O-   1.047e-07   9.583e-08    -6.980    -7.018    -0.039     (0)  
    H[13C][18O]O2-   1.047e-07   9.583e-08    -6.980    -7.018    -0.039     (0)  
+   H[13C]O[18O]O-   1.047e-07   9.583e-08    -6.980    -7.018    -0.039     (0)  
+   H[13C]O2[18O]-   1.047e-07   9.583e-08    -6.980    -7.018    -0.039     (0)  
    Ca[13C]O3       6.086e-08   6.096e-08    -7.216    -7.215     0.001     (0)  
    [13C]O[18O]     4.582e-08   4.590e-08    -7.339    -7.338     0.001     (0)  
    [13C]O3-2       3.122e-08   2.187e-08    -7.506    -7.660    -0.155     (0)  
+   CaH[13C][18O]O2+   2.212e-09   2.029e-09    -8.655    -8.693    -0.037     (0)  
    CaH[13C]O2[18O]+   2.212e-09   2.029e-09    -8.655    -8.693    -0.037     (0)  
    CaH[13C]O[18O]O+   2.212e-09   2.029e-09    -8.655    -8.693    -0.037     (0)  
-   CaH[13C][18O]O2+   2.212e-09   2.029e-09    -8.655    -8.693    -0.037     (0)  
    Ca[13C]O2[18O]   3.643e-10   3.649e-10    -9.439    -9.438     0.001     (0)  
-   H[13C]O[18O]2-   2.090e-10   1.912e-10    -9.680    -9.719    -0.039     (0)  
-   H[13C][18O]2O-   2.090e-10   1.912e-10    -9.680    -9.719    -0.039     (0)  
    H[13C][18O]O[18O]-   2.090e-10   1.912e-10    -9.680    -9.719    -0.039     (0)  
+   H[13C][18O]2O-   2.090e-10   1.912e-10    -9.680    -9.719    -0.039     (0)  
+   H[13C]O[18O]2-   2.090e-10   1.912e-10    -9.680    -9.719    -0.039     (0)  
    [13C]O2[18O]-2   1.869e-10   1.309e-10    -9.728    -9.883    -0.155     (0)  
 [14C](-4)     0.000e+00
-   [14C]H4         0.000e+00   0.000e+00  -137.670  -137.669     0.001     (0)  
+   [14C]H4         0.000e+00   0.000e+00  -139.160  -139.159     0.001     (0)  
 [14C](4)      5.667e-16
    H[14C]O3-       4.578e-16   4.188e-16   -15.339   -15.378    -0.039     (0)  
-   [14C]O2         9.526e-17   9.541e-17   -16.021   -16.020     0.001     (0)  
+   [14C]O2         9.526e-17   9.542e-17   -16.021   -16.020     0.001     (0)  
    CaH[14C]O3+     9.667e-18   8.868e-18   -17.015   -17.052    -0.037     (0)  
-   H[14C]O2[18O]-   9.134e-19   8.356e-19   -18.039   -18.078    -0.039     (0)  
-   H[14C]O[18O]O-   9.134e-19   8.356e-19   -18.039   -18.078    -0.039     (0)  
    H[14C][18O]O2-   9.134e-19   8.356e-19   -18.039   -18.078    -0.039     (0)  
+   H[14C]O[18O]O-   9.134e-19   8.356e-19   -18.039   -18.078    -0.039     (0)  
+   H[14C]O2[18O]-   9.134e-19   8.356e-19   -18.039   -18.078    -0.039     (0)  
    Ca[14C]O3       5.300e-19   5.308e-19   -18.276   -18.275     0.001     (0)  
    [14C]O[18O]     3.961e-19   3.968e-19   -18.402   -18.401     0.001     (0)  
    [14C]O3-2       2.719e-19   1.905e-19   -18.566   -18.720    -0.155     (0)  
    CaH[14C]O2[18O]+   1.929e-20   1.769e-20   -19.715   -19.752    -0.037     (0)  
-   CaH[14C]O[18O]O+   1.929e-20   1.769e-20   -19.715   -19.752    -0.037     (0)  
    CaH[14C][18O]O2+   1.929e-20   1.769e-20   -19.715   -19.752    -0.037     (0)  
+   CaH[14C]O[18O]O+   1.929e-20   1.769e-20   -19.715   -19.752    -0.037     (0)  
    Ca[14C]O2[18O]   3.172e-21   3.177e-21   -20.499   -20.498     0.001     (0)  
    H[14C]O[18O]2-   1.822e-21   1.667e-21   -20.739   -20.778    -0.039     (0)  
    H[14C][18O]2O-   1.822e-21   1.667e-21   -20.739   -20.778    -0.039     (0)  
@@ -47971,29 +47961,29 @@ O(0)          1.740e-13
 [18O](-2)     1.109e-01
    H2[18O]         1.108e-01   1.991e-03    -0.955    -2.701    -1.746     (0)  
    HCO2[18O]-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    HC[18O]O2-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
+   HCO[18O]O-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-[18O](0)      3.466e-16
-   O[18O]          3.459e-16   3.464e-16   -15.461   -15.460     0.001     (0)  
-   [18O]2          3.450e-19   3.456e-19   -18.462   -18.461     0.001     (0)  
+   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+[18O](0)      1.927e-15
+   O[18O]          1.923e-15   1.926e-15   -14.716   -14.715     0.001     (0)  
+   [18O]2          1.918e-18   1.922e-18   -17.717   -17.716     0.001     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
   [13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
-  [13C]H4(g)     -123.75   -126.61   -2.86  [13C]H4
+  [13C]H4(g)     -125.24   -128.10   -2.86  [13C]H4
   [13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
   [13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
   [14C][18O]2(g)  -19.92    -21.42   -1.50  [14C][18O]2
-  [14C]H4(g)     -134.81   -137.67   -2.86  [14C]H4
+  [14C]H4(g)     -136.30   -139.16   -2.86  [14C]H4
   [14C]O2(g)      -14.55    -16.02   -1.47  [14C]O2
   [14C]O[18O](g)  -16.93    -18.72   -1.79  [14C]O[18O]
-  [18O]2(g)       -16.17    -18.46   -2.29  [18O]2
+  [18O]2(g)       -15.43    -17.72   -2.29  [18O]2
   C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
   Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
   Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
@@ -48007,14 +47997,14 @@ O(0)          1.740e-13
   CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
   CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
   Calcite          -0.01     -8.49   -8.48  CaCO3
-  CH4(g)         -121.79   -124.65   -2.86  CH4
+  CH4(g)         -123.28   -126.14   -2.86  CH4
   CO2(g)           -1.53     -3.00   -1.47  CO2
   CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-  H2(g)           -36.51    -39.66   -3.15  H2
+  H2(g)           -36.88    -40.03   -3.15  H2
   H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
   H2O(g)           -1.51     -0.00    1.51  H2O
-  O2(g)           -10.17    -13.06   -2.89  O2
-  O[18O](g)       -12.87    -15.76   -2.89  O[18O]
+  O2(g)            -9.42    -12.32   -2.89  O2
+  O[18O](g)       -12.12    -15.02   -2.89  O[18O]
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -48078,23 +48068,23 @@ Calcite                                     3.66e-02
 
      R(18O)              	 1.99520e-03	        -4.9854  permil    
      R(13C)              	 1.11455e-02	           -3.1  permil    
-     R(14C)              	 9.59005e-14	         8.1556  pmc       
+     R(14C)              	 9.59011e-14	         8.1556  pmc       
      R(18O) H2O(l)       	 1.99520e-03	        -4.9869  permil    
      R(18O) OH-          	 1.92123e-03	        -41.874  permil    
      R(18O) H3O+         	 2.04134e-03	         18.021  permil    
      R(18O) O2(aq)       	 1.99520e-03	        -4.9869  permil    
      R(13C) CO2(aq)      	 1.10658e-02	        -10.234  permil    
-     R(14C) CO2(aq)      	 9.45318e-14	         8.0392  pmc       
+     R(14C) CO2(aq)      	 9.45324e-14	         8.0392  pmc       
      R(18O) CO2(aq)      	 2.07917e-03	         36.887  permil    
      R(18O) HCO3-        	 1.99520e-03	        -4.9869  permil    
      R(13C) HCO3-        	 1.11620e-02	        -1.6235  permil    
-     R(14C) HCO3-        	 9.61838e-14	         8.1797  pmc       
+     R(14C) HCO3-        	 9.61844e-14	         8.1797  pmc       
      R(18O) CO3-2        	 1.99520e-03	        -4.9869  permil    
      R(13C) CO3-2        	 1.11460e-02	        -3.0563  permil    
-     R(14C) CO3-2        	 9.59079e-14	         8.1562  pmc       
+     R(14C) CO3-2        	 9.59085e-14	         8.1563  pmc       
      R(18O) Calcite      	 2.05264e-03	          23.66  permil    
      R(13C) Calcite      	 1.11842e-02	        0.35394  permil    
-     R(14C) Calcite      	 9.65651e-14	         8.2121  pmc       
+     R(14C) Calcite      	 9.65658e-14	         8.2122  pmc       
 
 --------------------------------Isotope Alphas---------------------------------
 
@@ -48104,12 +48094,12 @@ Calcite                                     3.66e-02
 
 Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
 Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
-Alpha 18O O2(aq)/H2O(l)                           1   -2.2373e-09             0
+Alpha 18O O2(aq)/H2O(l)                           1   -2.2523e-09             0
 Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1   -3.2196e-12             0
+Alpha 18O HCO3-/H2O(l)                            1   -6.3283e-12             0
 Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
 Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1   -1.7204e-09             0
+Alpha 18O CO3-2/H2O(l)                            1      -1.8e-09             0
 Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
 Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
 Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
@@ -48123,20 +48113,20 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 	C                 5.840e-03   5.823e-03
 	Ca                2.451e-03   2.444e-03
 	[13C]             6.509e-05   6.490e-05
-	[14C]             5.600e-16   5.584e-16
+	[14C]             5.601e-16   5.584e-16
 	[18O]             1.109e-01   1.106e-01
 
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.989      Charge balance
-                                       pe  =  11.237      Adjusted to redox equilibrium
+                                       pe  =  11.451      Adjusted to redox equilibrium
                         Activity of water  =   0.998
                  Ionic strength (mol/kgw)  =   7.138e-03
                        Mass of water (kg)  =   9.971e-01
                  Total alkalinity (eq/kg)  =   4.902e-03
                        Total CO2 (mol/kg)  =   5.840e-03
                          Temperature (°C)  =  25.00
-                  Electrical balance (eq)  =   1.821e-13
+                  Electrical balance (eq)  =   3.125e-13
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
                                Iterations  =   2
                                   Total H  = 1.110126e+02
@@ -48151,13 +48141,13 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
    OH-             1.063e-07   9.713e-08    -6.973    -7.013    -0.039     (0)  
    H2O             5.556e+01   9.980e-01     1.745    -0.001     0.000     18.07
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -124.405  -124.404     0.001     (0)  
+   CH4             0.000e+00   0.000e+00  -126.121  -126.120     0.001     (0)  
 C(4)          5.840e-03
    HCO3-           4.704e-03   4.303e-03    -2.328    -2.366    -0.039     (0)  
    CO2             9.958e-04   9.974e-04    -3.002    -3.001     0.001     (0)  
    CaHCO3+         9.932e-05   9.111e-05    -4.003    -4.040    -0.037     (0)  
-   HCO2[18O]-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    HCO[18O]O-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
+   HCO2[18O]-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    HC[18O]O2-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    CaCO3           5.461e-06   5.470e-06    -5.263    -5.262     0.001     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
@@ -48166,9 +48156,9 @@ C(4)          5.840e-03
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
+   HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HCO[18O]2-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HC[18O]2O-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
-   HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    CO2[18O]-2      1.677e-08   1.175e-08    -7.776    -7.930    -0.155     (0)  
 Ca            2.451e-03
    Ca+2            2.345e-03   1.659e-03    -2.630    -2.780    -0.150     (0)  
@@ -48176,23 +48166,23 @@ Ca            2.451e-03
    CaCO3           5.461e-06   5.470e-06    -5.263    -5.262     0.001     (0)  
    CaH[13C]O3+     1.109e-06   1.017e-06    -5.955    -5.993    -0.037     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    Ca[13C]O3       6.086e-08   6.096e-08    -7.216    -7.215     0.001     (0)  
    CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-H(0)          5.029e-40
-   H2              2.515e-40   2.519e-40   -39.600   -39.599     0.001     (0)  
-O(0)          1.312e-13
-   O2              6.534e-14   6.544e-14   -13.185   -13.184     0.001     (0)  
-   O[18O]          2.607e-16   2.612e-16   -15.584   -15.583     0.001     (0)  
+H(0)          0.000e+00
+   H2              0.000e+00   0.000e+00   -40.029   -40.028     0.001     (0)  
+O(0)          9.460e-13
+   O2              4.711e-13   4.719e-13   -12.327   -12.326     0.001     (0)  
+   O[18O]          1.880e-15   1.883e-15   -14.726   -14.725     0.001     (0)  
 [13C](-4)     0.000e+00
-   [13C]H4         0.000e+00   0.000e+00  -126.361  -126.360     0.001     (0)  
+   [13C]H4         0.000e+00   0.000e+00  -128.077  -128.076     0.001     (0)  
 [13C](4)      6.509e-05
    H[13C]O3-       5.250e-05   4.803e-05    -4.280    -4.318    -0.039     (0)  
    [13C]O2         1.102e-05   1.104e-05    -4.958    -4.957     0.001     (0)  
    CaH[13C]O3+     1.109e-06   1.017e-06    -5.955    -5.993    -0.037     (0)  
-   H[13C]O2[18O]-   1.047e-07   9.583e-08    -6.980    -7.018    -0.039     (0)  
    H[13C]O[18O]O-   1.047e-07   9.583e-08    -6.980    -7.018    -0.039     (0)  
+   H[13C]O2[18O]-   1.047e-07   9.583e-08    -6.980    -7.018    -0.039     (0)  
    H[13C][18O]O2-   1.047e-07   9.583e-08    -6.980    -7.018    -0.039     (0)  
    Ca[13C]O3       6.086e-08   6.096e-08    -7.216    -7.215     0.001     (0)  
    [13C]O[18O]     4.582e-08   4.590e-08    -7.339    -7.338     0.001     (0)  
@@ -48201,56 +48191,56 @@ O(0)          1.312e-13
    CaH[13C]O[18O]O+   2.212e-09   2.029e-09    -8.655    -8.693    -0.037     (0)  
    CaH[13C][18O]O2+   2.212e-09   2.029e-09    -8.655    -8.693    -0.037     (0)  
    Ca[13C]O2[18O]   3.643e-10   3.649e-10    -9.439    -9.438     0.001     (0)  
-   H[13C]O[18O]2-   2.090e-10   1.912e-10    -9.680    -9.719    -0.039     (0)  
-   H[13C][18O]2O-   2.090e-10   1.912e-10    -9.680    -9.719    -0.039     (0)  
    H[13C][18O]O[18O]-   2.090e-10   1.912e-10    -9.680    -9.719    -0.039     (0)  
+   H[13C][18O]2O-   2.090e-10   1.912e-10    -9.680    -9.719    -0.039     (0)  
+   H[13C]O[18O]2-   2.090e-10   1.912e-10    -9.680    -9.719    -0.039     (0)  
    [13C]O2[18O]-2   1.869e-10   1.309e-10    -9.728    -9.883    -0.155     (0)  
 [14C](-4)     0.000e+00
-   [14C]H4         0.000e+00   0.000e+00  -137.429  -137.429     0.001     (0)  
-[14C](4)      5.600e-16
+   [14C]H4         0.000e+00   0.000e+00  -139.145  -139.145     0.001     (0)  
+[14C](4)      5.601e-16
    H[14C]O3-       4.524e-16   4.139e-16   -15.344   -15.383    -0.039     (0)  
    [14C]O2         9.414e-17   9.429e-17   -16.026   -16.026     0.001     (0)  
-   CaH[14C]O3+     9.553e-18   8.763e-18   -17.020   -17.057    -0.037     (0)  
-   H[14C]O2[18O]-   9.026e-19   8.258e-19   -18.044   -18.083    -0.039     (0)  
-   H[14C]O[18O]O-   9.026e-19   8.258e-19   -18.044   -18.083    -0.039     (0)  
+   CaH[14C]O3+     9.553e-18   8.764e-18   -17.020   -17.057    -0.037     (0)  
    H[14C][18O]O2-   9.026e-19   8.258e-19   -18.044   -18.083    -0.039     (0)  
+   H[14C]O[18O]O-   9.026e-19   8.258e-19   -18.044   -18.083    -0.039     (0)  
+   H[14C]O2[18O]-   9.026e-19   8.258e-19   -18.044   -18.083    -0.039     (0)  
    Ca[14C]O3       5.237e-19   5.246e-19   -18.281   -18.280     0.001     (0)  
    [14C]O[18O]     3.914e-19   3.921e-19   -18.407   -18.407     0.001     (0)  
    [14C]O3-2       2.687e-19   1.882e-19   -18.571   -18.725    -0.155     (0)  
-   CaH[14C]O2[18O]+   1.906e-20   1.748e-20   -19.720   -19.757    -0.037     (0)  
-   CaH[14C]O[18O]O+   1.906e-20   1.748e-20   -19.720   -19.757    -0.037     (0)  
-   CaH[14C][18O]O2+   1.906e-20   1.748e-20   -19.720   -19.757    -0.037     (0)  
+   CaH[14C]O2[18O]+   1.906e-20   1.749e-20   -19.720   -19.757    -0.037     (0)  
+   CaH[14C][18O]O2+   1.906e-20   1.749e-20   -19.720   -19.757    -0.037     (0)  
+   CaH[14C]O[18O]O+   1.906e-20   1.749e-20   -19.720   -19.757    -0.037     (0)  
    Ca[14C]O2[18O]   3.135e-21   3.140e-21   -20.504   -20.503     0.001     (0)  
-   H[14C]O[18O]2-   1.801e-21   1.648e-21   -20.745   -20.783    -0.039     (0)  
    H[14C][18O]2O-   1.801e-21   1.648e-21   -20.745   -20.783    -0.039     (0)  
    H[14C][18O]O[18O]-   1.801e-21   1.648e-21   -20.745   -20.783    -0.039     (0)  
+   H[14C]O[18O]2-   1.801e-21   1.648e-21   -20.745   -20.783    -0.039     (0)  
    [14C]O2[18O]-2   1.608e-21   1.127e-21   -20.794   -20.948    -0.155     (0)  
 [18O](-2)     1.109e-01
    H2[18O]         1.108e-01   1.991e-03    -0.955    -2.701    -1.746     (0)  
    HCO2[18O]-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    HC[18O]O2-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
+   HCO[18O]O-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-[18O](0)      2.612e-16
-   O[18O]          2.607e-16   2.612e-16   -15.584   -15.583     0.001     (0)  
-   [18O]2          2.601e-19   2.605e-19   -18.585   -18.584     0.001     (0)  
+[18O](0)      1.884e-15
+   O[18O]          1.880e-15   1.883e-15   -14.726   -14.725     0.001     (0)  
+   [18O]2          1.875e-18   1.879e-18   -17.727   -17.726     0.001     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
   [13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
-  [13C]H4(g)     -123.50   -126.36   -2.86  [13C]H4
+  [13C]H4(g)     -125.22   -128.08   -2.86  [13C]H4
   [13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
   [13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
   [14C][18O]2(g)  -19.92    -21.43   -1.50  [14C][18O]2
-  [14C]H4(g)     -134.57   -137.43   -2.86  [14C]H4
+  [14C]H4(g)     -136.28   -139.14   -2.86  [14C]H4
   [14C]O2(g)      -14.56    -16.03   -1.47  [14C]O2
   [14C]O[18O](g)  -16.94    -18.73   -1.79  [14C]O[18O]
-  [18O]2(g)       -16.29    -18.58   -2.29  [18O]2
+  [18O]2(g)       -15.44    -17.73   -2.29  [18O]2
   C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
   Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
   Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
@@ -48264,14 +48254,14 @@ O(0)          1.312e-13
   CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
   CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
   Calcite          -0.01     -8.49   -8.48  CaCO3
-  CH4(g)         -121.54   -124.40   -2.86  CH4
+  CH4(g)         -123.26   -126.12   -2.86  CH4
   CO2(g)           -1.53     -3.00   -1.47  CO2
   CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-  H2(g)           -36.45    -39.60   -3.15  H2
+  H2(g)           -36.88    -40.03   -3.15  H2
   H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
   H2O(g)           -1.51     -0.00    1.51  H2O
-  O2(g)           -10.29    -13.18   -2.89  O2
-  O[18O](g)       -12.99    -15.88   -2.89  O[18O]
+  O2(g)            -9.43    -12.33   -2.89  O2
+  O[18O](g)       -12.13    -15.03   -2.89  O[18O]
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -48327,7 +48317,7 @@ Calcite                                     3.71e-02
                            Ca[14C]O3(s)     3.48e-15     6.47e-18     9.38e-14
                       Ca[14C]O2[18O](s)     2.14e-17     3.98e-20     5.78e-16
                       Ca[14C]O[18O]2(s)     4.39e-20     8.18e-23     1.19e-18
-                       Ca[14C][18O]3(s)     3.01e-23     5.59e-26     8.11e-22
+                       Ca[14C][18O]3(s)     3.01e-23     5.60e-26     8.11e-22
 
 --------------------------------Isotope Ratios---------------------------------
 
@@ -48335,23 +48325,23 @@ Calcite                                     3.71e-02
 
      R(18O)              	 1.99520e-03	        -4.9853  permil    
      R(13C)              	 1.11458e-02	          -3.08  permil    
-     R(14C)              	 9.47829e-14	         8.0605  pmc       
+     R(14C)              	 9.47835e-14	         8.0606  pmc       
      R(18O) H2O(l)       	 1.99520e-03	        -4.9868  permil    
      R(18O) OH-          	 1.92123e-03	        -41.874  permil    
      R(18O) H3O+         	 2.04134e-03	         18.021  permil    
      R(18O) O2(aq)       	 1.99520e-03	        -4.9868  permil    
      R(13C) CO2(aq)      	 1.10660e-02	        -10.215  permil    
-     R(14C) CO2(aq)      	 9.34301e-14	         7.9455  pmc       
+     R(14C) CO2(aq)      	 9.34307e-14	         7.9455  pmc       
      R(18O) CO2(aq)      	 2.07917e-03	         36.887  permil    
      R(18O) HCO3-        	 1.99520e-03	        -4.9868  permil    
      R(13C) HCO3-        	 1.11623e-02	        -1.6035  permil    
-     R(14C) HCO3-        	 9.50628e-14	         8.0843  pmc       
+     R(14C) HCO3-        	 9.50635e-14	         8.0844  pmc       
      R(18O) CO3-2        	 1.99520e-03	        -4.9868  permil    
      R(13C) CO3-2        	 1.11463e-02	        -3.0363  permil    
-     R(14C) CO3-2        	 9.47902e-14	         8.0612  pmc       
+     R(14C) CO3-2        	 9.47908e-14	         8.0612  pmc       
      R(18O) Calcite      	 2.05264e-03	          23.66  permil    
      R(13C) Calcite      	 1.11844e-02	        0.37395  permil    
-     R(14C) Calcite      	 9.54398e-14	         8.1164  pmc       
+     R(14C) Calcite      	 9.54404e-14	         8.1165  pmc       
 
 --------------------------------Isotope Alphas---------------------------------
 
@@ -48361,12 +48351,12 @@ Calcite                                     3.71e-02
 
 Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
 Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
-Alpha 18O O2(aq)/H2O(l)                           1   -2.2734e-09             0
+Alpha 18O O2(aq)/H2O(l)                           1   -2.2558e-09             0
 Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1   -2.5535e-12             0
+Alpha 18O HCO3-/H2O(l)                            1   -1.7764e-12             0
 Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
 Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1   -1.7387e-09             0
+Alpha 18O CO3-2/H2O(l)                            1   -1.7508e-09             0
 Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
 Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
 Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
@@ -48386,14 +48376,14 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.989      Charge balance
-                                       pe  =  11.233      Adjusted to redox equilibrium
+                                       pe  =  11.451      Adjusted to redox equilibrium
                         Activity of water  =   0.998
                  Ionic strength (mol/kgw)  =   7.138e-03
                        Mass of water (kg)  =   9.971e-01
                  Total alkalinity (eq/kg)  =   4.902e-03
                        Total CO2 (mol/kg)  =   5.840e-03
                          Temperature (°C)  =  25.00
-                  Electrical balance (eq)  =   1.821e-13
+                  Electrical balance (eq)  =   3.125e-13
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
                                Iterations  =   2
                                   Total H  = 1.110126e+02
@@ -48408,24 +48398,24 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
    OH-             1.063e-07   9.713e-08    -6.973    -7.013    -0.039     (0)  
    H2O             5.556e+01   9.980e-01     1.745    -0.001     0.000     18.07
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -124.378  -124.377     0.001     (0)  
+   CH4             0.000e+00   0.000e+00  -126.117  -126.117     0.001     (0)  
 C(4)          5.840e-03
    HCO3-           4.704e-03   4.303e-03    -2.328    -2.366    -0.039     (0)  
    CO2             9.958e-04   9.974e-04    -3.002    -3.001     0.001     (0)  
    CaHCO3+         9.932e-05   9.111e-05    -4.003    -4.040    -0.037     (0)  
    HCO2[18O]-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    HC[18O]O2-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
+   HCO[18O]O-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    CaCO3           5.461e-06   5.470e-06    -5.263    -5.262     0.001     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CO3-2           2.801e-06   1.962e-06    -5.553    -5.707    -0.155     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
+   HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HCO[18O]2-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HC[18O]2O-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
-   HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    CO2[18O]-2      1.677e-08   1.175e-08    -7.776    -7.930    -0.155     (0)  
 Ca            2.451e-03
    Ca+2            2.345e-03   1.659e-03    -2.630    -2.780    -0.150     (0)  
@@ -48433,81 +48423,81 @@ Ca            2.451e-03
    CaCO3           5.461e-06   5.470e-06    -5.263    -5.262     0.001     (0)  
    CaH[13C]O3+     1.109e-06   1.017e-06    -5.955    -5.993    -0.037     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    Ca[13C]O3       6.086e-08   6.096e-08    -7.216    -7.215     0.001     (0)  
    CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-H(0)          5.109e-40
-   H2              2.555e-40   2.559e-40   -39.593   -39.592     0.001     (0)  
-O(0)          1.271e-13
-   O2              6.331e-14   6.341e-14   -13.199   -13.198     0.001     (0)  
-   O[18O]          2.526e-16   2.530e-16   -15.598   -15.597     0.001     (0)  
+H(0)          0.000e+00
+   H2              0.000e+00   0.000e+00   -40.028   -40.027     0.001     (0)  
+O(0)          9.420e-13
+   O2              4.691e-13   4.699e-13   -12.329   -12.328     0.001     (0)  
+   O[18O]          1.872e-15   1.875e-15   -14.728   -14.727     0.001     (0)  
 [13C](-4)     0.000e+00
-   [13C]H4         0.000e+00   0.000e+00  -126.334  -126.333     0.001     (0)  
+   [13C]H4         0.000e+00   0.000e+00  -128.073  -128.073     0.001     (0)  
 [13C](4)      6.509e-05
    H[13C]O3-       5.250e-05   4.803e-05    -4.280    -4.318    -0.039     (0)  
    [13C]O2         1.102e-05   1.104e-05    -4.958    -4.957     0.001     (0)  
    CaH[13C]O3+     1.109e-06   1.017e-06    -5.955    -5.993    -0.037     (0)  
    H[13C]O2[18O]-   1.048e-07   9.583e-08    -6.980    -7.018    -0.039     (0)  
-   H[13C]O[18O]O-   1.048e-07   9.583e-08    -6.980    -7.018    -0.039     (0)  
    H[13C][18O]O2-   1.048e-07   9.583e-08    -6.980    -7.018    -0.039     (0)  
+   H[13C]O[18O]O-   1.048e-07   9.583e-08    -6.980    -7.018    -0.039     (0)  
    Ca[13C]O3       6.086e-08   6.096e-08    -7.216    -7.215     0.001     (0)  
    [13C]O[18O]     4.582e-08   4.590e-08    -7.339    -7.338     0.001     (0)  
    [13C]O3-2       3.122e-08   2.187e-08    -7.506    -7.660    -0.155     (0)  
-   CaH[13C]O2[18O]+   2.212e-09   2.029e-09    -8.655    -8.693    -0.037     (0)  
    CaH[13C]O[18O]O+   2.212e-09   2.029e-09    -8.655    -8.693    -0.037     (0)  
    CaH[13C][18O]O2+   2.212e-09   2.029e-09    -8.655    -8.693    -0.037     (0)  
+   CaH[13C]O2[18O]+   2.212e-09   2.029e-09    -8.655    -8.693    -0.037     (0)  
    Ca[13C]O2[18O]   3.643e-10   3.649e-10    -9.439    -9.438     0.001     (0)  
-   H[13C]O[18O]2-   2.090e-10   1.912e-10    -9.680    -9.718    -0.039     (0)  
-   H[13C][18O]2O-   2.090e-10   1.912e-10    -9.680    -9.718    -0.039     (0)  
    H[13C][18O]O[18O]-   2.090e-10   1.912e-10    -9.680    -9.718    -0.039     (0)  
+   H[13C][18O]2O-   2.090e-10   1.912e-10    -9.680    -9.718    -0.039     (0)  
+   H[13C]O[18O]2-   2.090e-10   1.912e-10    -9.680    -9.718    -0.039     (0)  
    [13C]O2[18O]-2   1.869e-10   1.309e-10    -9.728    -9.883    -0.155     (0)  
 [14C](-4)     0.000e+00
-   [14C]H4         0.000e+00   0.000e+00  -137.407  -137.406     0.001     (0)  
+   [14C]H4         0.000e+00   0.000e+00  -139.147  -139.146     0.001     (0)  
 [14C](4)      5.535e-16
    H[14C]O3-       4.471e-16   4.091e-16   -15.350   -15.388    -0.039     (0)  
    [14C]O2         9.304e-17   9.319e-17   -16.031   -16.031     0.001     (0)  
    CaH[14C]O3+     9.442e-18   8.661e-18   -17.025   -17.062    -0.037     (0)  
-   H[14C]O2[18O]-   8.921e-19   8.162e-19   -18.050   -18.088    -0.039     (0)  
-   H[14C]O[18O]O-   8.921e-19   8.162e-19   -18.050   -18.088    -0.039     (0)  
    H[14C][18O]O2-   8.921e-19   8.162e-19   -18.050   -18.088    -0.039     (0)  
+   H[14C]O[18O]O-   8.921e-19   8.162e-19   -18.050   -18.088    -0.039     (0)  
+   H[14C]O2[18O]-   8.921e-19   8.162e-19   -18.050   -18.088    -0.039     (0)  
    Ca[14C]O3       5.176e-19   5.185e-19   -18.286   -18.285     0.001     (0)  
    [14C]O[18O]     3.869e-19   3.875e-19   -18.412   -18.412     0.001     (0)  
    [14C]O3-2       2.655e-19   1.860e-19   -18.576   -18.730    -0.155     (0)  
    CaH[14C]O2[18O]+   1.884e-20   1.728e-20   -19.725   -19.762    -0.037     (0)  
-   CaH[14C]O[18O]O+   1.884e-20   1.728e-20   -19.725   -19.762    -0.037     (0)  
    CaH[14C][18O]O2+   1.884e-20   1.728e-20   -19.725   -19.762    -0.037     (0)  
+   CaH[14C]O[18O]O+   1.884e-20   1.728e-20   -19.725   -19.762    -0.037     (0)  
    Ca[14C]O2[18O]   3.098e-21   3.103e-21   -20.509   -20.508     0.001     (0)  
+   H[14C][18O]O[18O]-   1.780e-21   1.628e-21   -20.750   -20.788    -0.039     (0)  
    H[14C]O[18O]2-   1.780e-21   1.628e-21   -20.750   -20.788    -0.039     (0)  
    H[14C][18O]2O-   1.780e-21   1.628e-21   -20.750   -20.788    -0.039     (0)  
-   H[14C][18O]O[18O]-   1.780e-21   1.628e-21   -20.750   -20.788    -0.039     (0)  
    [14C]O2[18O]-2   1.589e-21   1.113e-21   -20.799   -20.953    -0.155     (0)  
 [18O](-2)     1.109e-01
    H2[18O]         1.108e-01   1.991e-03    -0.955    -2.701    -1.746     (0)  
    HCO2[18O]-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    HC[18O]O2-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
+   HCO[18O]O-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-[18O](0)      2.531e-16
-   O[18O]          2.526e-16   2.530e-16   -15.598   -15.597     0.001     (0)  
-   [18O]2          2.520e-19   2.524e-19   -18.599   -18.598     0.001     (0)  
+   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+[18O](0)      1.876e-15
+   O[18O]          1.872e-15   1.875e-15   -14.728   -14.727     0.001     (0)  
+   [18O]2          1.867e-18   1.871e-18   -17.729   -17.728     0.001     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
   [13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
-  [13C]H4(g)     -123.47   -126.33   -2.86  [13C]H4
+  [13C]H4(g)     -125.21   -128.07   -2.86  [13C]H4
   [13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
   [13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
   [14C][18O]2(g)  -19.93    -21.43   -1.50  [14C][18O]2
-  [14C]H4(g)     -134.55   -137.41   -2.86  [14C]H4
+  [14C]H4(g)     -136.29   -139.15   -2.86  [14C]H4
   [14C]O2(g)      -14.56    -16.03   -1.47  [14C]O2
   [14C]O[18O](g)  -16.94    -18.73   -1.79  [14C]O[18O]
-  [18O]2(g)       -16.31    -18.60   -2.29  [18O]2
+  [18O]2(g)       -15.44    -17.73   -2.29  [18O]2
   C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
   Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
   Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
@@ -48521,14 +48511,14 @@ O(0)          1.271e-13
   CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
   CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
   Calcite          -0.01     -8.49   -8.48  CaCO3
-  CH4(g)         -121.52   -124.38   -2.86  CH4
+  CH4(g)         -123.26   -126.12   -2.86  CH4
   CO2(g)           -1.53     -3.00   -1.47  CO2
   CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-  H2(g)           -36.44    -39.59   -3.15  H2
+  H2(g)           -36.88    -40.03   -3.15  H2
   H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
   H2O(g)           -1.51     -0.00    1.51  H2O
-  O2(g)           -10.31    -13.20   -2.89  O2
-  O[18O](g)       -13.01    -15.90   -2.89  O[18O]
+  O2(g)            -9.44    -12.33   -2.89  O2
+  O[18O](g)       -12.14    -15.03   -2.89  O[18O]
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -48592,23 +48582,23 @@ Calcite                                     3.76e-02
 
      R(18O)              	 1.99520e-03	        -4.9851  permil    
      R(13C)              	 1.11460e-02	        -3.0605  permil    
-     R(14C)              	 9.36910e-14	         7.9677  pmc       
+     R(14C)              	 9.36916e-14	         7.9677  pmc       
      R(18O) H2O(l)       	 1.99520e-03	        -4.9867  permil    
      R(18O) OH-          	 1.92123e-03	        -41.874  permil    
      R(18O) H3O+         	 2.04134e-03	         18.021  permil    
      R(18O) O2(aq)       	 1.99520e-03	        -4.9867  permil    
      R(13C) CO2(aq)      	 1.10662e-02	        -10.195  permil    
-     R(14C) CO2(aq)      	 9.23538e-14	          7.854  pmc       
+     R(14C) CO2(aq)      	 9.23544e-14	          7.854  pmc       
      R(18O) CO2(aq)      	 2.07917e-03	         36.888  permil    
      R(18O) HCO3-        	 1.99520e-03	        -4.9867  permil    
      R(13C) HCO3-        	 1.11625e-02	         -1.584  permil    
-     R(14C) HCO3-        	 9.39678e-14	         7.9912  pmc       
+     R(14C) HCO3-        	 9.39684e-14	         7.9913  pmc       
      R(18O) CO3-2        	 1.99520e-03	        -4.9867  permil    
      R(13C) CO3-2        	 1.11465e-02	        -3.0168  permil    
-     R(14C) CO3-2        	 9.36982e-14	         7.9683  pmc       
+     R(14C) CO3-2        	 9.36988e-14	         7.9683  pmc       
      R(18O) Calcite      	 2.05264e-03	          23.66  permil    
      R(13C) Calcite      	 1.11846e-02	         0.3935  permil    
-     R(14C) Calcite      	 9.43404e-14	         8.0229  pmc       
+     R(14C) Calcite      	 9.43410e-14	          8.023  pmc       
 
 --------------------------------Isotope Alphas---------------------------------
 
@@ -48618,12 +48608,12 @@ Calcite                                     3.76e-02
 
 Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
 Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
-Alpha 18O O2(aq)/H2O(l)                           1   -2.2782e-09             0
+Alpha 18O O2(aq)/H2O(l)                           1   -2.2278e-09             0
 Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1   -2.9976e-12             0
+Alpha 18O HCO3-/H2O(l)                            1   -5.8842e-12             0
 Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
 Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1   -1.6941e-09             0
+Alpha 18O CO3-2/H2O(l)                            1   -1.7045e-09             0
 Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
 Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
 Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
@@ -48637,20 +48627,20 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 	C                 5.840e-03   5.823e-03
 	Ca                2.451e-03   2.444e-03
 	[13C]             6.509e-05   6.490e-05
-	[14C]             5.471e-16   5.455e-16
+	[14C]             5.471e-16   5.456e-16
 	[18O]             1.109e-01   1.106e-01
 
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.989      Charge balance
-                                       pe  =  11.195      Adjusted to redox equilibrium
+                                       pe  =  11.448      Adjusted to redox equilibrium
                         Activity of water  =   0.998
                  Ionic strength (mol/kgw)  =   7.138e-03
                        Mass of water (kg)  =   9.971e-01
                  Total alkalinity (eq/kg)  =   4.902e-03
                        Total CO2 (mol/kg)  =   5.840e-03
                          Temperature (°C)  =  25.00
-                  Electrical balance (eq)  =   1.821e-13
+                  Electrical balance (eq)  =   3.125e-13
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
                                Iterations  =   2
                                   Total H  = 1.110126e+02
@@ -48665,14 +48655,14 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
    OH-             1.063e-07   9.713e-08    -6.973    -7.013    -0.039     (0)  
    H2O             5.556e+01   9.980e-01     1.745    -0.001     0.000     18.07
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -124.071  -124.071     0.001     (0)  
+   CH4             0.000e+00   0.000e+00  -126.095  -126.094     0.001     (0)  
 C(4)          5.840e-03
    HCO3-           4.704e-03   4.303e-03    -2.328    -2.366    -0.039     (0)  
    CO2             9.958e-04   9.974e-04    -3.002    -3.001     0.001     (0)  
    CaHCO3+         9.932e-05   9.111e-05    -4.003    -4.040    -0.037     (0)  
-   HCO2[18O]-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    HC[18O]O2-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
+   HCO[18O]O-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
+   HCO2[18O]-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    CaCO3           5.461e-06   5.470e-06    -5.263    -5.262     0.001     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CO3-2           2.801e-06   1.962e-06    -5.553    -5.707    -0.155     (0)  
@@ -48680,9 +48670,9 @@ C(4)          5.840e-03
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
+   HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HCO[18O]2-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HC[18O]2O-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
-   HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    CO2[18O]-2      1.677e-08   1.175e-08    -7.776    -7.930    -0.155     (0)  
 Ca            2.451e-03
    Ca+2            2.345e-03   1.659e-03    -2.630    -2.780    -0.150     (0)  
@@ -48690,50 +48680,50 @@ Ca            2.451e-03
    CaCO3           5.461e-06   5.470e-06    -5.263    -5.262     0.001     (0)  
    CaH[13C]O3+     1.109e-06   1.017e-06    -5.955    -5.993    -0.037     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    Ca[13C]O3       6.087e-08   6.097e-08    -7.216    -7.215     0.001     (0)  
    CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-H(0)          6.094e-40
-   H2              3.047e-40   3.052e-40   -39.516   -39.515     0.001     (0)  
-O(0)          8.935e-14
-   O2              4.450e-14   4.457e-14   -13.352   -13.351     0.001     (0)  
-   O[18O]          1.776e-16   1.779e-16   -15.751   -15.750     0.001     (0)  
+H(0)          0.000e+00
+   H2              0.000e+00   0.000e+00   -40.022   -40.021     0.001     (0)  
+O(0)          9.183e-13
+   O2              4.573e-13   4.581e-13   -12.340   -12.339     0.001     (0)  
+   O[18O]          1.825e-15   1.828e-15   -14.739   -14.738     0.001     (0)  
 [13C](-4)     0.000e+00
-   [13C]H4         0.000e+00   0.000e+00  -126.027  -126.027     0.001     (0)  
+   [13C]H4         0.000e+00   0.000e+00  -128.051  -128.050     0.001     (0)  
 [13C](4)      6.509e-05
    H[13C]O3-       5.250e-05   4.803e-05    -4.280    -4.318    -0.039     (0)  
    [13C]O2         1.102e-05   1.104e-05    -4.958    -4.957     0.001     (0)  
    CaH[13C]O3+     1.109e-06   1.017e-06    -5.955    -5.993    -0.037     (0)  
-   H[13C]O2[18O]-   1.048e-07   9.584e-08    -6.980    -7.018    -0.039     (0)  
-   H[13C]O[18O]O-   1.048e-07   9.584e-08    -6.980    -7.018    -0.039     (0)  
    H[13C][18O]O2-   1.048e-07   9.584e-08    -6.980    -7.018    -0.039     (0)  
+   H[13C]O[18O]O-   1.048e-07   9.584e-08    -6.980    -7.018    -0.039     (0)  
+   H[13C]O2[18O]-   1.048e-07   9.584e-08    -6.980    -7.018    -0.039     (0)  
    Ca[13C]O3       6.087e-08   6.097e-08    -7.216    -7.215     0.001     (0)  
    [13C]O[18O]     4.582e-08   4.590e-08    -7.339    -7.338     0.001     (0)  
    [13C]O3-2       3.122e-08   2.187e-08    -7.506    -7.660    -0.155     (0)  
+   CaH[13C][18O]O2+   2.212e-09   2.029e-09    -8.655    -8.693    -0.037     (0)  
    CaH[13C]O2[18O]+   2.212e-09   2.029e-09    -8.655    -8.693    -0.037     (0)  
    CaH[13C]O[18O]O+   2.212e-09   2.029e-09    -8.655    -8.693    -0.037     (0)  
-   CaH[13C][18O]O2+   2.212e-09   2.029e-09    -8.655    -8.693    -0.037     (0)  
    Ca[13C]O2[18O]   3.643e-10   3.649e-10    -9.439    -9.438     0.001     (0)  
-   H[13C]O[18O]2-   2.090e-10   1.912e-10    -9.680    -9.718    -0.039     (0)  
-   H[13C][18O]2O-   2.090e-10   1.912e-10    -9.680    -9.718    -0.039     (0)  
    H[13C][18O]O[18O]-   2.090e-10   1.912e-10    -9.680    -9.718    -0.039     (0)  
+   H[13C][18O]2O-   2.090e-10   1.912e-10    -9.680    -9.718    -0.039     (0)  
+   H[13C]O[18O]2-   2.090e-10   1.912e-10    -9.680    -9.718    -0.039     (0)  
    [13C]O2[18O]-2   1.869e-10   1.309e-10    -9.728    -9.883    -0.155     (0)  
 [14C](-4)     0.000e+00
-   [14C]H4         0.000e+00   0.000e+00  -137.106  -137.105     0.001     (0)  
+   [14C]H4         0.000e+00   0.000e+00  -139.130  -139.129     0.001     (0)  
 [14C](4)      5.471e-16
    H[14C]O3-       4.420e-16   4.044e-16   -15.355   -15.393    -0.039     (0)  
    [14C]O2         9.197e-17   9.212e-17   -16.036   -16.036     0.001     (0)  
    CaH[14C]O3+     9.333e-18   8.562e-18   -17.030   -17.067    -0.037     (0)  
-   H[14C]O2[18O]-   8.818e-19   8.068e-19   -18.055   -18.093    -0.039     (0)  
-   H[14C]O[18O]O-   8.818e-19   8.068e-19   -18.055   -18.093    -0.039     (0)  
    H[14C][18O]O2-   8.818e-19   8.068e-19   -18.055   -18.093    -0.039     (0)  
+   H[14C]O[18O]O-   8.818e-19   8.068e-19   -18.055   -18.093    -0.039     (0)  
+   H[14C]O2[18O]-   8.818e-19   8.068e-19   -18.055   -18.093    -0.039     (0)  
    Ca[14C]O3       5.116e-19   5.125e-19   -18.291   -18.290     0.001     (0)  
    [14C]O[18O]     3.824e-19   3.831e-19   -18.417   -18.417     0.001     (0)  
    [14C]O3-2       2.625e-19   1.839e-19   -18.581   -18.735    -0.155     (0)  
    CaH[14C]O2[18O]+   1.862e-20   1.708e-20   -19.730   -19.767    -0.037     (0)  
-   CaH[14C]O[18O]O+   1.862e-20   1.708e-20   -19.730   -19.767    -0.037     (0)  
    CaH[14C][18O]O2+   1.862e-20   1.708e-20   -19.730   -19.767    -0.037     (0)  
+   CaH[14C]O[18O]O+   1.862e-20   1.708e-20   -19.730   -19.767    -0.037     (0)  
    Ca[14C]O2[18O]   3.063e-21   3.068e-21   -20.514   -20.513     0.001     (0)  
    H[14C]O[18O]2-   1.759e-21   1.610e-21   -20.755   -20.793    -0.039     (0)  
    H[14C][18O]2O-   1.759e-21   1.610e-21   -20.755   -20.793    -0.039     (0)  
@@ -48742,29 +48732,29 @@ O(0)          8.935e-14
 [18O](-2)     1.109e-01
    H2[18O]         1.108e-01   1.991e-03    -0.955    -2.701    -1.746     (0)  
    HCO2[18O]-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    HC[18O]O2-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
+   HCO[18O]O-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-[18O](0)      1.779e-16
-   O[18O]          1.776e-16   1.779e-16   -15.751   -15.750     0.001     (0)  
-   [18O]2          1.771e-19   1.774e-19   -18.752   -18.751     0.001     (0)  
+[18O](0)      1.829e-15
+   O[18O]          1.825e-15   1.828e-15   -14.739   -14.738     0.001     (0)  
+   [18O]2          1.821e-18   1.824e-18   -17.740   -17.739     0.001     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
   [13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
-  [13C]H4(g)     -123.17   -126.03   -2.86  [13C]H4
+  [13C]H4(g)     -125.19   -128.05   -2.86  [13C]H4
   [13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
   [13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
   [14C][18O]2(g)  -19.93    -21.44   -1.50  [14C][18O]2
-  [14C]H4(g)     -134.25   -137.11   -2.86  [14C]H4
+  [14C]H4(g)     -136.27   -139.13   -2.86  [14C]H4
   [14C]O2(g)      -14.57    -16.04   -1.47  [14C]O2
   [14C]O[18O](g)  -16.95    -18.74   -1.79  [14C]O[18O]
-  [18O]2(g)       -16.46    -18.75   -2.29  [18O]2
+  [18O]2(g)       -15.45    -17.74   -2.29  [18O]2
   C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
   Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
   Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
@@ -48778,14 +48768,14 @@ O(0)          8.935e-14
   CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
   CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
   Calcite          -0.01     -8.49   -8.48  CaCO3
-  CH4(g)         -121.21   -124.07   -2.86  CH4
+  CH4(g)         -123.23   -126.09   -2.86  CH4
   CO2(g)           -1.53     -3.00   -1.47  CO2
   CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-  H2(g)           -36.37    -39.52   -3.15  H2
+  H2(g)           -36.87    -40.02   -3.15  H2
   H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
   H2O(g)           -1.51     -0.00    1.51  H2O
-  O2(g)           -10.46    -13.35   -2.89  O2
-  O[18O](g)       -13.16    -16.05   -2.89  O[18O]
+  O2(g)            -9.45    -12.34   -2.89  O2
+  O[18O](g)       -12.15    -15.04   -2.89  O[18O]
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -48849,23 +48839,23 @@ Calcite                                     3.81e-02
 
      R(18O)              	 1.99520e-03	         -4.985  permil    
      R(13C)              	 1.11462e-02	        -3.0415  permil    
-     R(14C)              	 9.26240e-14	         7.8769  pmc       
+     R(14C)              	 9.26246e-14	          7.877  pmc       
      R(18O) H2O(l)       	 1.99520e-03	        -4.9865  permil    
      R(18O) OH-          	 1.92123e-03	        -41.874  permil    
      R(18O) H3O+         	 2.04134e-03	         18.021  permil    
      R(18O) O2(aq)       	 1.99520e-03	        -4.9865  permil    
      R(13C) CO2(aq)      	 1.10664e-02	        -10.176  permil    
-     R(14C) CO2(aq)      	 9.13021e-14	         7.7645  pmc       
+     R(14C) CO2(aq)      	 9.13027e-14	         7.7646  pmc       
      R(18O) CO2(aq)      	 2.07917e-03	         36.888  permil    
      R(18O) HCO3-        	 1.99520e-03	        -4.9865  permil    
      R(13C) HCO3-        	 1.11627e-02	         -1.565  permil    
-     R(14C) HCO3-        	 9.28976e-14	         7.9002  pmc       
+     R(14C) HCO3-        	 9.28982e-14	         7.9003  pmc       
      R(18O) CO3-2        	 1.99520e-03	        -4.9865  permil    
      R(13C) CO3-2        	 1.11467e-02	        -2.9978  permil    
-     R(14C) CO3-2        	 9.26312e-14	         7.8776  pmc       
+     R(14C) CO3-2        	 9.26318e-14	         7.8776  pmc       
      R(18O) Calcite      	 2.05264e-03	          23.66  permil    
      R(13C) Calcite      	 1.11848e-02	         0.4126  permil    
-     R(14C) Calcite      	 9.32660e-14	         7.9315  pmc       
+     R(14C) Calcite      	 9.32666e-14	         7.9316  pmc       
 
 --------------------------------Isotope Alphas---------------------------------
 
@@ -48875,12 +48865,12 @@ Calcite                                     3.81e-02
 
 Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
 Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
-Alpha 18O O2(aq)/H2O(l)                           1   -2.2484e-09             0
+Alpha 18O O2(aq)/H2O(l)                           1   -2.2958e-09             0
 Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1    1.5543e-12             0
+Alpha 18O HCO3-/H2O(l)                            1   -1.1102e-12             0
 Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
 Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1   -1.7013e-09             0
+Alpha 18O CO3-2/H2O(l)                            1   -1.7794e-09             0
 Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
 Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
 Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
@@ -48900,14 +48890,14 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.989      Charge balance
-                                       pe  =  11.192      Adjusted to redox equilibrium
+                                       pe  =  11.448      Adjusted to redox equilibrium
                         Activity of water  =   0.998
                  Ionic strength (mol/kgw)  =   7.138e-03
                        Mass of water (kg)  =   9.971e-01
                  Total alkalinity (eq/kg)  =   4.902e-03
                        Total CO2 (mol/kg)  =   5.840e-03
                          Temperature (°C)  =  25.00
-                  Electrical balance (eq)  =   1.821e-13
+                  Electrical balance (eq)  =   3.125e-13
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
                                Iterations  =   2
                                   Total H  = 1.110126e+02
@@ -48922,24 +48912,24 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
    OH-             1.063e-07   9.713e-08    -6.973    -7.013    -0.039     (0)  
    H2O             5.556e+01   9.980e-01     1.745    -0.001     0.000     18.07
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -124.047  -124.047     0.001     (0)  
+   CH4             0.000e+00   0.000e+00  -126.100  -126.099     0.001     (0)  
 C(4)          5.840e-03
    HCO3-           4.703e-03   4.303e-03    -2.328    -2.366    -0.039     (0)  
    CO2             9.958e-04   9.974e-04    -3.002    -3.001     0.001     (0)  
    CaHCO3+         9.932e-05   9.111e-05    -4.003    -4.040    -0.037     (0)  
-   HCO2[18O]-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    HCO[18O]O-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
+   HCO2[18O]-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    HC[18O]O2-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    CaCO3           5.461e-06   5.470e-06    -5.263    -5.262     0.001     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CO3-2           2.801e-06   1.962e-06    -5.553    -5.707    -0.155     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
+   HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HCO[18O]2-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HC[18O]2O-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
-   HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    CO2[18O]-2      1.677e-08   1.175e-08    -7.776    -7.930    -0.155     (0)  
 Ca            2.451e-03
    Ca+2            2.345e-03   1.659e-03    -2.630    -2.780    -0.150     (0)  
@@ -48947,23 +48937,23 @@ Ca            2.451e-03
    CaCO3           5.461e-06   5.470e-06    -5.263    -5.262     0.001     (0)  
    CaH[13C]O3+     1.109e-06   1.017e-06    -5.955    -5.993    -0.037     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    Ca[13C]O3       6.087e-08   6.097e-08    -7.216    -7.215     0.001     (0)  
    CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-H(0)          6.180e-40
-   H2              3.090e-40   3.095e-40   -39.510   -39.509     0.001     (0)  
-O(0)          8.690e-14
-   O2              4.328e-14   4.335e-14   -13.364   -13.363     0.001     (0)  
-   O[18O]          1.727e-16   1.730e-16   -15.763   -15.762     0.001     (0)  
+H(0)          0.000e+00
+   H2              0.000e+00   0.000e+00   -40.023   -40.022     0.001     (0)  
+O(0)          9.231e-13
+   O2              4.597e-13   4.605e-13   -12.337   -12.337     0.001     (0)  
+   O[18O]          1.835e-15   1.838e-15   -14.736   -14.736     0.001     (0)  
 [13C](-4)     0.000e+00
-   [13C]H4         0.000e+00   0.000e+00  -126.003  -126.003     0.001     (0)  
+   [13C]H4         0.000e+00   0.000e+00  -128.056  -128.055     0.001     (0)  
 [13C](4)      6.509e-05
    H[13C]O3-       5.250e-05   4.803e-05    -4.280    -4.318    -0.039     (0)  
    [13C]O2         1.102e-05   1.104e-05    -4.958    -4.957     0.001     (0)  
    CaH[13C]O3+     1.109e-06   1.017e-06    -5.955    -5.993    -0.037     (0)  
-   H[13C]O2[18O]-   1.048e-07   9.584e-08    -6.980    -7.018    -0.039     (0)  
    H[13C]O[18O]O-   1.048e-07   9.584e-08    -6.980    -7.018    -0.039     (0)  
+   H[13C]O2[18O]-   1.048e-07   9.584e-08    -6.980    -7.018    -0.039     (0)  
    H[13C][18O]O2-   1.048e-07   9.584e-08    -6.980    -7.018    -0.039     (0)  
    Ca[13C]O3       6.087e-08   6.097e-08    -7.216    -7.215     0.001     (0)  
    [13C]O[18O]     4.582e-08   4.590e-08    -7.339    -7.338     0.001     (0)  
@@ -48972,56 +48962,56 @@ O(0)          8.690e-14
    CaH[13C]O[18O]O+   2.212e-09   2.029e-09    -8.655    -8.693    -0.037     (0)  
    CaH[13C][18O]O2+   2.212e-09   2.029e-09    -8.655    -8.693    -0.037     (0)  
    Ca[13C]O2[18O]   3.643e-10   3.649e-10    -9.439    -9.438     0.001     (0)  
-   H[13C]O[18O]2-   2.090e-10   1.912e-10    -9.680    -9.718    -0.039     (0)  
-   H[13C][18O]2O-   2.090e-10   1.912e-10    -9.680    -9.718    -0.039     (0)  
    H[13C][18O]O[18O]-   2.090e-10   1.912e-10    -9.680    -9.718    -0.039     (0)  
+   H[13C][18O]2O-   2.090e-10   1.912e-10    -9.680    -9.718    -0.039     (0)  
+   H[13C]O[18O]2-   2.090e-10   1.912e-10    -9.680    -9.718    -0.039     (0)  
    [13C]O2[18O]-2   1.869e-10   1.309e-10    -9.728    -9.883    -0.155     (0)  
 [14C](-4)     0.000e+00
-   [14C]H4         0.000e+00   0.000e+00  -137.087  -137.086     0.001     (0)  
+   [14C]H4         0.000e+00   0.000e+00  -139.139  -139.139     0.001     (0)  
 [14C](4)      5.409e-16
    H[14C]O3-       4.369e-16   3.997e-16   -15.360   -15.398    -0.039     (0)  
    [14C]O2         9.092e-17   9.107e-17   -16.041   -16.041     0.001     (0)  
    CaH[14C]O3+     9.227e-18   8.464e-18   -17.035   -17.072    -0.037     (0)  
-   H[14C]O2[18O]-   8.718e-19   7.976e-19   -18.060   -18.098    -0.039     (0)  
-   H[14C]O[18O]O-   8.718e-19   7.976e-19   -18.060   -18.098    -0.039     (0)  
    H[14C][18O]O2-   8.718e-19   7.976e-19   -18.060   -18.098    -0.039     (0)  
+   H[14C]O[18O]O-   8.718e-19   7.976e-19   -18.060   -18.098    -0.039     (0)  
+   H[14C]O2[18O]-   8.718e-19   7.976e-19   -18.060   -18.098    -0.039     (0)  
    Ca[14C]O3       5.058e-19   5.067e-19   -18.296   -18.295     0.001     (0)  
    [14C]O[18O]     3.781e-19   3.787e-19   -18.422   -18.422     0.001     (0)  
    [14C]O3-2       2.595e-19   1.818e-19   -18.586   -18.740    -0.155     (0)  
    CaH[14C]O2[18O]+   1.841e-20   1.689e-20   -19.735   -19.772    -0.037     (0)  
-   CaH[14C]O[18O]O+   1.841e-20   1.689e-20   -19.735   -19.772    -0.037     (0)  
    CaH[14C][18O]O2+   1.841e-20   1.689e-20   -19.735   -19.772    -0.037     (0)  
+   CaH[14C]O[18O]O+   1.841e-20   1.689e-20   -19.735   -19.772    -0.037     (0)  
    Ca[14C]O2[18O]   3.028e-21   3.033e-21   -20.519   -20.518     0.001     (0)  
-   H[14C]O[18O]2-   1.739e-21   1.591e-21   -20.760   -20.798    -0.039     (0)  
    H[14C][18O]2O-   1.739e-21   1.591e-21   -20.760   -20.798    -0.039     (0)  
    H[14C][18O]O[18O]-   1.739e-21   1.591e-21   -20.760   -20.798    -0.039     (0)  
+   H[14C]O[18O]2-   1.739e-21   1.591e-21   -20.760   -20.798    -0.039     (0)  
    [14C]O2[18O]-2   1.553e-21   1.088e-21   -20.809   -20.963    -0.155     (0)  
 [18O](-2)     1.109e-01
    H2[18O]         1.108e-01   1.991e-03    -0.955    -2.701    -1.746     (0)  
    HCO2[18O]-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    HC[18O]O2-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
+   HCO[18O]O-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-[18O](0)      1.730e-16
-   O[18O]          1.727e-16   1.730e-16   -15.763   -15.762     0.001     (0)  
-   [18O]2          1.723e-19   1.726e-19   -18.764   -18.763     0.001     (0)  
+   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+[18O](0)      1.838e-15
+   O[18O]          1.835e-15   1.838e-15   -14.736   -14.736     0.001     (0)  
+   [18O]2          1.830e-18   1.833e-18   -17.738   -17.737     0.001     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
   [13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
-  [13C]H4(g)     -123.14   -126.00   -2.86  [13C]H4
+  [13C]H4(g)     -125.20   -128.06   -2.86  [13C]H4
   [13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
   [13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
   [14C][18O]2(g)  -19.94    -21.44   -1.50  [14C][18O]2
-  [14C]H4(g)     -134.23   -137.09   -2.86  [14C]H4
+  [14C]H4(g)     -136.28   -139.14   -2.86  [14C]H4
   [14C]O2(g)      -14.57    -16.04   -1.47  [14C]O2
   [14C]O[18O](g)  -16.95    -18.74   -1.79  [14C]O[18O]
-  [18O]2(g)       -16.47    -18.76   -2.29  [18O]2
+  [18O]2(g)       -15.45    -17.74   -2.29  [18O]2
   C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
   Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
   Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
@@ -49035,14 +49025,14 @@ O(0)          8.690e-14
   CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
   CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
   Calcite          -0.01     -8.49   -8.48  CaCO3
-  CH4(g)         -121.19   -124.05   -2.86  CH4
+  CH4(g)         -123.24   -126.10   -2.86  CH4
   CO2(g)           -1.53     -3.00   -1.47  CO2
   CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-  H2(g)           -36.36    -39.51   -3.15  H2
+  H2(g)           -36.87    -40.02   -3.15  H2
   H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
   H2O(g)           -1.51     -0.00    1.51  H2O
-  O2(g)           -10.47    -13.36   -2.89  O2
-  O[18O](g)       -13.17    -16.06   -2.89  O[18O]
+  O2(g)            -9.44    -12.34   -2.89  O2
+  O[18O](g)       -12.14    -15.04   -2.89  O[18O]
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -49106,23 +49096,23 @@ Calcite                                     3.86e-02
 
      R(18O)              	 1.99520e-03	        -4.9849  permil    
      R(13C)              	 1.11464e-02	        -3.0229  permil    
-     R(14C)              	 9.15811e-14	         7.7882  pmc       
+     R(14C)              	 9.15817e-14	         7.7883  pmc       
      R(18O) H2O(l)       	 1.99520e-03	        -4.9864  permil    
      R(18O) OH-          	 1.92123e-03	        -41.874  permil    
      R(18O) H3O+         	 2.04134e-03	         18.022  permil    
      R(18O) O2(aq)       	 1.99520e-03	        -4.9864  permil    
      R(13C) CO2(aq)      	 1.10666e-02	        -10.158  permil    
-     R(14C) CO2(aq)      	 9.02740e-14	         7.6771  pmc       
+     R(14C) CO2(aq)      	 9.02746e-14	         7.6771  pmc       
      R(18O) CO2(aq)      	 2.07917e-03	         36.888  permil    
      R(18O) HCO3-        	 1.99520e-03	        -4.9864  permil    
      R(13C) HCO3-        	 1.11629e-02	        -1.5463  permil    
-     R(14C) HCO3-        	 9.18516e-14	         7.8113  pmc       
+     R(14C) HCO3-        	 9.18522e-14	         7.8113  pmc       
      R(18O) CO3-2        	 1.99520e-03	        -4.9864  permil    
      R(13C) CO3-2        	 1.11469e-02	        -2.9792  permil    
-     R(14C) CO3-2        	 9.15881e-14	         7.7888  pmc       
+     R(14C) CO3-2        	 9.15887e-14	         7.7889  pmc       
      R(18O) Calcite      	 2.05264e-03	          23.66  permil    
      R(13C) Calcite      	 1.11850e-02	        0.43128  permil    
-     R(14C) Calcite      	 9.22158e-14	         7.8422  pmc       
+     R(14C) Calcite      	 9.22164e-14	         7.8423  pmc       
 
 --------------------------------Isotope Alphas---------------------------------
 
@@ -49132,12 +49122,12 @@ Calcite                                     3.86e-02
 
 Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
 Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
-Alpha 18O O2(aq)/H2O(l)                           1    -2.253e-09             0
+Alpha 18O O2(aq)/H2O(l)                           1   -2.2342e-09             0
 Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1   -3.2196e-12             0
+Alpha 18O HCO3-/H2O(l)                            1   -4.5519e-12             0
 Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
 Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1   -1.6167e-09             0
+Alpha 18O CO3-2/H2O(l)                            1    -1.763e-09             0
 Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
 Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
 Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
@@ -49157,14 +49147,14 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.989      Charge balance
-                                       pe  =  11.177      Adjusted to redox equilibrium
+                                       pe  =  11.449      Adjusted to redox equilibrium
                         Activity of water  =   0.998
                  Ionic strength (mol/kgw)  =   7.138e-03
                        Mass of water (kg)  =   9.971e-01
                  Total alkalinity (eq/kg)  =   4.902e-03
                        Total CO2 (mol/kg)  =   5.840e-03
                          Temperature (°C)  =  25.00
-                  Electrical balance (eq)  =   1.821e-13
+                  Electrical balance (eq)  =   3.125e-13
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
                                Iterations  =   2
                                   Total H  = 1.110126e+02
@@ -49179,14 +49169,14 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
    OH-             1.063e-07   9.713e-08    -6.973    -7.013    -0.039     (0)  
    H2O             5.556e+01   9.980e-01     1.745    -0.001     0.000     18.07
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -123.928  -123.928     0.001     (0)  
+   CH4             0.000e+00   0.000e+00  -126.103  -126.102     0.001     (0)  
 C(4)          5.840e-03
    HCO3-           4.703e-03   4.303e-03    -2.328    -2.366    -0.039     (0)  
    CO2             9.958e-04   9.974e-04    -3.002    -3.001     0.001     (0)  
    CaHCO3+         9.932e-05   9.111e-05    -4.003    -4.040    -0.037     (0)  
    HCO2[18O]-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    HC[18O]O2-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
+   HCO[18O]O-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    CaCO3           5.461e-06   5.470e-06    -5.263    -5.262     0.001     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CO3-2           2.801e-06   1.962e-06    -5.553    -5.707    -0.155     (0)  
@@ -49194,9 +49184,9 @@ C(4)          5.840e-03
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
+   HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HCO[18O]2-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HC[18O]2O-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
-   HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    CO2[18O]-2      1.677e-08   1.175e-08    -7.776    -7.930    -0.155     (0)  
 Ca            2.451e-03
    Ca+2            2.345e-03   1.659e-03    -2.630    -2.780    -0.150     (0)  
@@ -49204,81 +49194,81 @@ Ca            2.451e-03
    CaCO3           5.461e-06   5.470e-06    -5.263    -5.262     0.001     (0)  
    CaH[13C]O3+     1.109e-06   1.017e-06    -5.955    -5.993    -0.037     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    Ca[13C]O3       6.087e-08   6.097e-08    -7.216    -7.215     0.001     (0)  
    CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-H(0)          6.617e-40
-   H2              3.308e-40   3.314e-40   -39.480   -39.480     0.001     (0)  
-O(0)          7.579e-14
-   O2              3.774e-14   3.781e-14   -13.423   -13.422     0.001     (0)  
-   O[18O]          1.506e-16   1.509e-16   -15.822   -15.821     0.001     (0)  
+H(0)          0.000e+00
+   H2              0.000e+00   0.000e+00   -40.024   -40.023     0.001     (0)  
+O(0)          9.264e-13
+   O2              4.614e-13   4.621e-13   -12.336   -12.335     0.001     (0)  
+   O[18O]          1.841e-15   1.844e-15   -14.735   -14.734     0.001     (0)  
 [13C](-4)     0.000e+00
-   [13C]H4         0.000e+00   0.000e+00  -125.884  -125.884     0.001     (0)  
+   [13C]H4         0.000e+00   0.000e+00  -128.059  -128.058     0.001     (0)  
 [13C](4)      6.509e-05
    H[13C]O3-       5.250e-05   4.804e-05    -4.280    -4.318    -0.039     (0)  
    [13C]O2         1.102e-05   1.104e-05    -4.958    -4.957     0.001     (0)  
    CaH[13C]O3+     1.109e-06   1.017e-06    -5.955    -5.993    -0.037     (0)  
    H[13C]O2[18O]-   1.048e-07   9.584e-08    -6.980    -7.018    -0.039     (0)  
-   H[13C]O[18O]O-   1.048e-07   9.584e-08    -6.980    -7.018    -0.039     (0)  
    H[13C][18O]O2-   1.048e-07   9.584e-08    -6.980    -7.018    -0.039     (0)  
+   H[13C]O[18O]O-   1.048e-07   9.584e-08    -6.980    -7.018    -0.039     (0)  
    Ca[13C]O3       6.087e-08   6.097e-08    -7.216    -7.215     0.001     (0)  
    [13C]O[18O]     4.583e-08   4.590e-08    -7.339    -7.338     0.001     (0)  
    [13C]O3-2       3.122e-08   2.187e-08    -7.506    -7.660    -0.155     (0)  
-   CaH[13C]O2[18O]+   2.212e-09   2.029e-09    -8.655    -8.693    -0.037     (0)  
    CaH[13C]O[18O]O+   2.212e-09   2.029e-09    -8.655    -8.693    -0.037     (0)  
    CaH[13C][18O]O2+   2.212e-09   2.029e-09    -8.655    -8.693    -0.037     (0)  
+   CaH[13C]O2[18O]+   2.212e-09   2.029e-09    -8.655    -8.693    -0.037     (0)  
    Ca[13C]O2[18O]   3.643e-10   3.649e-10    -9.439    -9.438     0.001     (0)  
-   H[13C]O[18O]2-   2.090e-10   1.912e-10    -9.680    -9.718    -0.039     (0)  
-   H[13C][18O]2O-   2.090e-10   1.912e-10    -9.680    -9.718    -0.039     (0)  
    H[13C][18O]O[18O]-   2.090e-10   1.912e-10    -9.680    -9.718    -0.039     (0)  
+   H[13C][18O]2O-   2.090e-10   1.912e-10    -9.680    -9.718    -0.039     (0)  
+   H[13C]O[18O]2-   2.090e-10   1.912e-10    -9.680    -9.718    -0.039     (0)  
    [13C]O2[18O]-2   1.869e-10   1.309e-10    -9.728    -9.883    -0.155     (0)  
 [14C](-4)     0.000e+00
-   [14C]H4         0.000e+00   0.000e+00  -136.973  -136.972     0.001     (0)  
+   [14C]H4         0.000e+00   0.000e+00  -139.147  -139.147     0.001     (0)  
 [14C](4)      5.348e-16
    H[14C]O3-       4.320e-16   3.952e-16   -15.364   -15.403    -0.039     (0)  
    [14C]O2         8.990e-17   9.004e-17   -16.046   -16.046     0.001     (0)  
    CaH[14C]O3+     9.123e-18   8.369e-18   -17.040   -17.077    -0.037     (0)  
-   H[14C]O2[18O]-   8.620e-19   7.886e-19   -18.065   -18.103    -0.039     (0)  
-   H[14C]O[18O]O-   8.620e-19   7.886e-19   -18.065   -18.103    -0.039     (0)  
    H[14C][18O]O2-   8.620e-19   7.886e-19   -18.065   -18.103    -0.039     (0)  
+   H[14C]O[18O]O-   8.620e-19   7.886e-19   -18.065   -18.103    -0.039     (0)  
+   H[14C]O2[18O]-   8.620e-19   7.886e-19   -18.065   -18.103    -0.039     (0)  
    Ca[14C]O3       5.001e-19   5.009e-19   -18.301   -18.300     0.001     (0)  
    [14C]O[18O]     3.738e-19   3.744e-19   -18.427   -18.427     0.001     (0)  
    [14C]O3-2       2.566e-19   1.797e-19   -18.591   -18.745    -0.155     (0)  
    CaH[14C]O2[18O]+   1.820e-20   1.670e-20   -19.740   -19.777    -0.037     (0)  
-   CaH[14C]O[18O]O+   1.820e-20   1.670e-20   -19.740   -19.777    -0.037     (0)  
    CaH[14C][18O]O2+   1.820e-20   1.670e-20   -19.740   -19.777    -0.037     (0)  
+   CaH[14C]O[18O]O+   1.820e-20   1.670e-20   -19.740   -19.777    -0.037     (0)  
    Ca[14C]O2[18O]   2.994e-21   2.998e-21   -20.524   -20.523     0.001     (0)  
+   H[14C][18O]O[18O]-   1.720e-21   1.573e-21   -20.765   -20.803    -0.039     (0)  
    H[14C]O[18O]2-   1.720e-21   1.573e-21   -20.765   -20.803    -0.039     (0)  
    H[14C][18O]2O-   1.720e-21   1.573e-21   -20.765   -20.803    -0.039     (0)  
-   H[14C][18O]O[18O]-   1.720e-21   1.573e-21   -20.765   -20.803    -0.039     (0)  
    [14C]O2[18O]-2   1.536e-21   1.076e-21   -20.814   -20.968    -0.155     (0)  
 [18O](-2)     1.109e-01
    H2[18O]         1.108e-01   1.991e-03    -0.955    -2.701    -1.746     (0)  
    HCO2[18O]-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    HC[18O]O2-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
+   HCO[18O]O-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-[18O](0)      1.509e-16
-   O[18O]          1.506e-16   1.509e-16   -15.822   -15.821     0.001     (0)  
-   [18O]2          1.503e-19   1.505e-19   -18.823   -18.822     0.001     (0)  
+[18O](0)      1.845e-15
+   O[18O]          1.841e-15   1.844e-15   -14.735   -14.734     0.001     (0)  
+   [18O]2          1.837e-18   1.840e-18   -17.736   -17.735     0.001     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
   [13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
-  [13C]H4(g)     -123.02   -125.88   -2.86  [13C]H4
+  [13C]H4(g)     -125.20   -128.06   -2.86  [13C]H4
   [13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
   [13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
   [14C][18O]2(g)  -19.94    -21.45   -1.50  [14C][18O]2
-  [14C]H4(g)     -134.11   -136.97   -2.86  [14C]H4
+  [14C]H4(g)     -136.29   -139.15   -2.86  [14C]H4
   [14C]O2(g)      -14.58    -16.05   -1.47  [14C]O2
   [14C]O[18O](g)  -16.96    -18.75   -1.79  [14C]O[18O]
-  [18O]2(g)       -16.53    -18.82   -2.29  [18O]2
+  [18O]2(g)       -15.44    -17.74   -2.29  [18O]2
   C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
   Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
   Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
@@ -49292,14 +49282,14 @@ O(0)          7.579e-14
   CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
   CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
   Calcite          -0.01     -8.49   -8.48  CaCO3
-  CH4(g)         -121.07   -123.93   -2.86  CH4
+  CH4(g)         -123.24   -126.10   -2.86  CH4
   CO2(g)           -1.53     -3.00   -1.47  CO2
   CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-  H2(g)           -36.33    -39.48   -3.15  H2
+  H2(g)           -36.87    -40.02   -3.15  H2
   H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
   H2O(g)           -1.51     -0.00    1.51  H2O
-  O2(g)           -10.53    -13.42   -2.89  O2
-  O[18O](g)       -13.23    -16.12   -2.89  O[18O]
+  O2(g)            -9.44    -12.34   -2.89  O2
+  O[18O](g)       -12.14    -15.04   -2.89  O[18O]
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -49363,23 +49353,23 @@ Calcite                                     3.91e-02
 
      R(18O)              	 1.99520e-03	        -4.9847  permil    
      R(13C)              	 1.11466e-02	        -3.0047  permil    
-     R(14C)              	 9.05613e-14	         7.7015  pmc       
+     R(14C)              	 9.05619e-14	         7.7016  pmc       
      R(18O) H2O(l)       	 1.99520e-03	        -4.9862  permil    
      R(18O) OH-          	 1.92123e-03	        -41.874  permil    
      R(18O) H3O+         	 2.04134e-03	         18.022  permil    
      R(18O) O2(aq)       	 1.99520e-03	        -4.9862  permil    
      R(13C) CO2(aq)      	 1.10668e-02	         -10.14  permil    
-     R(14C) CO2(aq)      	 8.92688e-14	         7.5916  pmc       
+     R(14C) CO2(aq)      	 8.92694e-14	         7.5917  pmc       
      R(18O) CO2(aq)      	 2.07917e-03	         36.888  permil    
      R(18O) HCO3-        	 1.99520e-03	        -4.9862  permil    
      R(13C) HCO3-        	 1.11631e-02	        -1.5281  permil    
-     R(14C) HCO3-        	 9.08288e-14	         7.7243  pmc       
+     R(14C) HCO3-        	 9.08294e-14	         7.7243  pmc       
      R(18O) CO3-2        	 1.99520e-03	        -4.9862  permil    
      R(13C) CO3-2        	 1.11471e-02	         -2.961  permil    
-     R(14C) CO3-2        	 9.05683e-14	         7.7021  pmc       
+     R(14C) CO3-2        	 9.05689e-14	         7.7022  pmc       
      R(18O) Calcite      	 2.05264e-03	          23.66  permil    
      R(13C) Calcite      	 1.11852e-02	        0.44954  permil    
-     R(14C) Calcite      	 9.11890e-14	         7.7549  pmc       
+     R(14C) Calcite      	 9.11896e-14	          7.755  pmc       
 
 --------------------------------Isotope Alphas---------------------------------
 
@@ -49389,12 +49379,12 @@ Calcite                                     3.91e-02
 
 Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
 Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
-Alpha 18O O2(aq)/H2O(l)                           1   -2.2575e-09             0
+Alpha 18O O2(aq)/H2O(l)                           1   -2.2394e-09             0
 Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1   -3.6637e-12             0
+Alpha 18O HCO3-/H2O(l)                            1    -4.996e-12             0
 Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
 Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1   -1.6303e-09             0
+Alpha 18O CO3-2/H2O(l)                            1   -1.7767e-09             0
 Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
 Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
 Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
@@ -49414,14 +49404,14 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.989      Charge balance
-                                       pe  =  11.205      Adjusted to redox equilibrium
+                                       pe  =  11.451      Adjusted to redox equilibrium
                         Activity of water  =   0.998
                  Ionic strength (mol/kgw)  =   7.138e-03
                        Mass of water (kg)  =   9.971e-01
                  Total alkalinity (eq/kg)  =   4.902e-03
                        Total CO2 (mol/kg)  =   5.840e-03
                          Temperature (°C)  =  25.00
-                  Electrical balance (eq)  =   1.821e-13
+                  Electrical balance (eq)  =   3.125e-13
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
                                Iterations  =   2
                                   Total H  = 1.110126e+02
@@ -49436,24 +49426,24 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
    OH-             1.063e-07   9.713e-08    -6.973    -7.013    -0.039     (0)  
    H2O             5.556e+01   9.980e-01     1.745    -0.001     0.000     18.07
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -124.148  -124.147     0.001     (0)  
+   CH4             0.000e+00   0.000e+00  -126.123  -126.122     0.001     (0)  
 C(4)          5.840e-03
    HCO3-           4.703e-03   4.303e-03    -2.328    -2.366    -0.039     (0)  
    CO2             9.958e-04   9.974e-04    -3.002    -3.001     0.001     (0)  
    CaHCO3+         9.932e-05   9.111e-05    -4.003    -4.040    -0.037     (0)  
-   HCO2[18O]-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    HC[18O]O2-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
+   HCO[18O]O-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
+   HCO2[18O]-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    CaCO3           5.461e-06   5.470e-06    -5.263    -5.262     0.001     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CO3-2           2.801e-06   1.962e-06    -5.553    -5.707    -0.155     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
+   HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HCO[18O]2-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HC[18O]2O-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
-   HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    CO2[18O]-2      1.677e-08   1.175e-08    -7.776    -7.930    -0.155     (0)  
 Ca            2.451e-03
    Ca+2            2.345e-03   1.659e-03    -2.630    -2.780    -0.150     (0)  
@@ -49461,50 +49451,50 @@ Ca            2.451e-03
    CaCO3           5.461e-06   5.470e-06    -5.263    -5.262     0.001     (0)  
    CaH[13C]O3+     1.109e-06   1.017e-06    -5.955    -5.993    -0.037     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    Ca[13C]O3       6.087e-08   6.097e-08    -7.216    -7.215     0.001     (0)  
    CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-H(0)          5.831e-40
-   H2              2.915e-40   2.920e-40   -39.535   -39.535     0.001     (0)  
-O(0)          9.760e-14
-   O2              4.861e-14   4.869e-14   -13.313   -13.313     0.001     (0)  
-   O[18O]          1.940e-16   1.943e-16   -15.712   -15.712     0.001     (0)  
+H(0)          0.000e+00
+   H2              0.000e+00   0.000e+00   -40.029   -40.028     0.001     (0)  
+O(0)          9.480e-13
+   O2              4.721e-13   4.729e-13   -12.326   -12.325     0.001     (0)  
+   O[18O]          1.884e-15   1.887e-15   -14.725   -14.724     0.001     (0)  
 [13C](-4)     0.000e+00
-   [13C]H4         0.000e+00   0.000e+00  -126.104  -126.103     0.001     (0)  
+   [13C]H4         0.000e+00   0.000e+00  -128.079  -128.078     0.001     (0)  
 [13C](4)      6.509e-05
    H[13C]O3-       5.251e-05   4.804e-05    -4.280    -4.318    -0.039     (0)  
    [13C]O2         1.102e-05   1.104e-05    -4.958    -4.957     0.001     (0)  
    CaH[13C]O3+     1.109e-06   1.017e-06    -5.955    -5.993    -0.037     (0)  
-   H[13C]O2[18O]-   1.048e-07   9.584e-08    -6.980    -7.018    -0.039     (0)  
-   H[13C]O[18O]O-   1.048e-07   9.584e-08    -6.980    -7.018    -0.039     (0)  
    H[13C][18O]O2-   1.048e-07   9.584e-08    -6.980    -7.018    -0.039     (0)  
+   H[13C]O[18O]O-   1.048e-07   9.584e-08    -6.980    -7.018    -0.039     (0)  
+   H[13C]O2[18O]-   1.048e-07   9.584e-08    -6.980    -7.018    -0.039     (0)  
    Ca[13C]O3       6.087e-08   6.097e-08    -7.216    -7.215     0.001     (0)  
    [13C]O[18O]     4.583e-08   4.590e-08    -7.339    -7.338     0.001     (0)  
    [13C]O3-2       3.123e-08   2.187e-08    -7.505    -7.660    -0.155     (0)  
+   CaH[13C][18O]O2+   2.212e-09   2.029e-09    -8.655    -8.693    -0.037     (0)  
    CaH[13C]O2[18O]+   2.212e-09   2.029e-09    -8.655    -8.693    -0.037     (0)  
    CaH[13C]O[18O]O+   2.212e-09   2.029e-09    -8.655    -8.693    -0.037     (0)  
-   CaH[13C][18O]O2+   2.212e-09   2.029e-09    -8.655    -8.693    -0.037     (0)  
    Ca[13C]O2[18O]   3.643e-10   3.649e-10    -9.438    -9.438     0.001     (0)  
-   H[13C]O[18O]2-   2.090e-10   1.912e-10    -9.680    -9.718    -0.039     (0)  
-   H[13C][18O]2O-   2.090e-10   1.912e-10    -9.680    -9.718    -0.039     (0)  
    H[13C][18O]O[18O]-   2.090e-10   1.912e-10    -9.680    -9.718    -0.039     (0)  
+   H[13C][18O]2O-   2.090e-10   1.912e-10    -9.680    -9.718    -0.039     (0)  
+   H[13C]O[18O]2-   2.090e-10   1.912e-10    -9.680    -9.718    -0.039     (0)  
    [13C]O2[18O]-2   1.869e-10   1.309e-10    -9.728    -9.883    -0.155     (0)  
 [14C](-4)     0.000e+00
-   [14C]H4         0.000e+00   0.000e+00  -137.197  -137.197     0.001     (0)  
+   [14C]H4         0.000e+00   0.000e+00  -139.172  -139.171     0.001     (0)  
 [14C](4)      5.289e-16
    H[14C]O3-       4.272e-16   3.908e-16   -15.369   -15.408    -0.039     (0)  
    [14C]O2         8.889e-17   8.904e-17   -16.051   -16.050     0.001     (0)  
    CaH[14C]O3+     9.021e-18   8.276e-18   -17.045   -17.082    -0.037     (0)  
-   H[14C]O2[18O]-   8.524e-19   7.798e-19   -18.069   -18.108    -0.039     (0)  
-   H[14C]O[18O]O-   8.524e-19   7.798e-19   -18.069   -18.108    -0.039     (0)  
    H[14C][18O]O2-   8.524e-19   7.798e-19   -18.069   -18.108    -0.039     (0)  
+   H[14C]O[18O]O-   8.524e-19   7.798e-19   -18.069   -18.108    -0.039     (0)  
+   H[14C]O2[18O]-   8.524e-19   7.798e-19   -18.069   -18.108    -0.039     (0)  
    Ca[14C]O3       4.946e-19   4.954e-19   -18.306   -18.305     0.001     (0)  
    [14C]O[18O]     3.697e-19   3.703e-19   -18.432   -18.431     0.001     (0)  
    [14C]O3-2       2.537e-19   1.777e-19   -18.596   -18.750    -0.155     (0)  
    CaH[14C]O2[18O]+   1.800e-20   1.651e-20   -19.745   -19.782    -0.037     (0)  
-   CaH[14C]O[18O]O+   1.800e-20   1.651e-20   -19.745   -19.782    -0.037     (0)  
    CaH[14C][18O]O2+   1.800e-20   1.651e-20   -19.745   -19.782    -0.037     (0)  
+   CaH[14C]O[18O]O+   1.800e-20   1.651e-20   -19.745   -19.782    -0.037     (0)  
    Ca[14C]O2[18O]   2.960e-21   2.965e-21   -20.529   -20.528     0.001     (0)  
    H[14C]O[18O]2-   1.701e-21   1.556e-21   -20.769   -20.808    -0.039     (0)  
    H[14C][18O]2O-   1.701e-21   1.556e-21   -20.769   -20.808    -0.039     (0)  
@@ -49513,29 +49503,29 @@ O(0)          9.760e-14
 [18O](-2)     1.109e-01
    H2[18O]         1.108e-01   1.991e-03    -0.955    -2.701    -1.746     (0)  
    HCO2[18O]-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    HC[18O]O2-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
+   HCO[18O]O-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-[18O](0)      1.943e-16
-   O[18O]          1.940e-16   1.943e-16   -15.712   -15.712     0.001     (0)  
-   [18O]2          1.935e-19   1.938e-19   -18.713   -18.713     0.001     (0)  
+   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+[18O](0)      1.888e-15
+   O[18O]          1.884e-15   1.887e-15   -14.725   -14.724     0.001     (0)  
+   [18O]2          1.879e-18   1.883e-18   -17.726   -17.725     0.001     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
   [13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
-  [13C]H4(g)     -123.24   -126.10   -2.86  [13C]H4
+  [13C]H4(g)     -125.22   -128.08   -2.86  [13C]H4
   [13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
   [13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
   [14C][18O]2(g)  -19.95    -21.45   -1.50  [14C][18O]2
-  [14C]H4(g)     -134.34   -137.20   -2.86  [14C]H4
+  [14C]H4(g)     -136.31   -139.17   -2.86  [14C]H4
   [14C]O2(g)      -14.58    -16.05   -1.47  [14C]O2
   [14C]O[18O](g)  -16.96    -18.75   -1.79  [14C]O[18O]
-  [18O]2(g)       -16.42    -18.71   -2.29  [18O]2
+  [18O]2(g)       -15.43    -17.73   -2.29  [18O]2
   C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
   Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
   Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
@@ -49549,14 +49539,14 @@ O(0)          9.760e-14
   CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
   CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
   Calcite          -0.01     -8.49   -8.48  CaCO3
-  CH4(g)         -121.29   -124.15   -2.86  CH4
+  CH4(g)         -123.26   -126.12   -2.86  CH4
   CO2(g)           -1.53     -3.00   -1.47  CO2
   CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-  H2(g)           -36.38    -39.53   -3.15  H2
+  H2(g)           -36.88    -40.03   -3.15  H2
   H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
   H2O(g)           -1.51     -0.00    1.51  H2O
-  O2(g)           -10.42    -13.31   -2.89  O2
-  O[18O](g)       -13.12    -16.01   -2.89  O[18O]
+  O2(g)            -9.43    -12.33   -2.89  O2
+  O[18O](g)       -12.13    -15.03   -2.89  O[18O]
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -49620,23 +49610,23 @@ Calcite                                     3.96e-02
 
      R(18O)              	 1.99520e-03	        -4.9846  permil    
      R(13C)              	 1.11468e-02	        -2.9869  permil    
-     R(14C)              	 8.95640e-14	         7.6167  pmc       
+     R(14C)              	 8.95646e-14	         7.6168  pmc       
      R(18O) H2O(l)       	 1.99520e-03	        -4.9861  permil    
      R(18O) OH-          	 1.92124e-03	        -41.874  permil    
      R(18O) H3O+         	 2.04134e-03	         18.022  permil    
      R(18O) O2(aq)       	 1.99520e-03	        -4.9861  permil    
      R(13C) CO2(aq)      	 1.10670e-02	        -10.122  permil    
-     R(14C) CO2(aq)      	 8.82858e-14	          7.508  pmc       
+     R(14C) CO2(aq)      	 8.82863e-14	         7.5081  pmc       
      R(18O) CO2(aq)      	 2.07917e-03	         36.888  permil    
      R(18O) HCO3-        	 1.99520e-03	        -4.9861  permil    
      R(13C) HCO3-        	 1.11633e-02	        -1.5103  permil    
-     R(14C) HCO3-        	 8.98286e-14	         7.6392  pmc       
+     R(14C) HCO3-        	 8.98292e-14	         7.6393  pmc       
      R(18O) CO3-2        	 1.99520e-03	        -4.9861  permil    
      R(13C) CO3-2        	 1.11473e-02	        -2.9432  permil    
-     R(14C) CO3-2        	 8.95709e-14	         7.6173  pmc       
+     R(14C) CO3-2        	 8.95715e-14	         7.6174  pmc       
      R(18O) Calcite      	 2.05264e-03	          23.66  permil    
      R(13C) Calcite      	 1.11854e-02	         0.4674  permil    
-     R(14C) Calcite      	 9.01848e-14	         7.6695  pmc       
+     R(14C) Calcite      	 9.01854e-14	         7.6696  pmc       
 
 --------------------------------Isotope Alphas---------------------------------
 
@@ -49646,12 +49636,12 @@ Calcite                                     3.96e-02
 
 Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
 Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
-Alpha 18O O2(aq)/H2O(l)                           1   -2.2653e-09             0
+Alpha 18O O2(aq)/H2O(l)                           1   -2.2464e-09             0
 Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1   -2.7756e-12             0
+Alpha 18O HCO3-/H2O(l)                            1    -4.774e-12             0
 Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
 Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1   -1.5974e-09             0
+Alpha 18O CO3-2/H2O(l)                            1   -1.6083e-09             0
 Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
 Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
 Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
@@ -49671,14 +49661,14 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.989      Charge balance
-                                       pe  =  11.208      Adjusted to redox equilibrium
+                                       pe  =  11.453      Adjusted to redox equilibrium
                         Activity of water  =   0.998
                  Ionic strength (mol/kgw)  =   7.138e-03
                        Mass of water (kg)  =   9.971e-01
                  Total alkalinity (eq/kg)  =   4.902e-03
                        Total CO2 (mol/kg)  =   5.840e-03
                          Temperature (°C)  =  25.00
-                  Electrical balance (eq)  =   1.821e-13
+                  Electrical balance (eq)  =   3.125e-13
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
                                Iterations  =   2
                                   Total H  = 1.110126e+02
@@ -49693,13 +49683,13 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
    OH-             1.063e-07   9.713e-08    -6.973    -7.013    -0.039     (0)  
    H2O             5.556e+01   9.980e-01     1.745    -0.001     0.000     18.07
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -124.174  -124.173     0.001     (0)  
+   CH4             0.000e+00   0.000e+00  -126.132  -126.131     0.001     (0)  
 C(4)          5.840e-03
    HCO3-           4.703e-03   4.303e-03    -2.328    -2.366    -0.039     (0)  
    CO2             9.958e-04   9.974e-04    -3.002    -3.001     0.001     (0)  
    CaHCO3+         9.932e-05   9.111e-05    -4.003    -4.040    -0.037     (0)  
-   HCO2[18O]-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    HCO[18O]O-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
+   HCO2[18O]-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    HC[18O]O2-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    CaCO3           5.461e-06   5.470e-06    -5.263    -5.262     0.001     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
@@ -49708,9 +49698,9 @@ C(4)          5.840e-03
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
+   HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HCO[18O]2-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HC[18O]2O-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
-   HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    CO2[18O]-2      1.677e-08   1.175e-08    -7.776    -7.930    -0.155     (0)  
 Ca            2.451e-03
    Ca+2            2.345e-03   1.659e-03    -2.630    -2.780    -0.150     (0)  
@@ -49718,23 +49708,23 @@ Ca            2.451e-03
    CaCO3           5.461e-06   5.470e-06    -5.263    -5.262     0.001     (0)  
    CaH[13C]O3+     1.109e-06   1.017e-06    -5.955    -5.993    -0.037     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    Ca[13C]O3       6.087e-08   6.097e-08    -7.216    -7.215     0.001     (0)  
    CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-H(0)          5.744e-40
-   H2              2.872e-40   2.877e-40   -39.542   -39.541     0.001     (0)  
-O(0)          1.006e-13
-   O2              5.008e-14   5.017e-14   -13.300   -13.300     0.001     (0)  
-   O[18O]          1.999e-16   2.002e-16   -15.699   -15.699     0.001     (0)  
+H(0)          0.000e+00
+   H2              0.000e+00   0.000e+00   -40.031   -40.031     0.001     (0)  
+O(0)          9.582e-13
+   O2              4.772e-13   4.780e-13   -12.321   -12.321     0.001     (0)  
+   O[18O]          1.904e-15   1.907e-15   -14.720   -14.720     0.001     (0)  
 [13C](-4)     0.000e+00
-   [13C]H4         0.000e+00   0.000e+00  -126.130  -126.129     0.001     (0)  
+   [13C]H4         0.000e+00   0.000e+00  -128.088  -128.087     0.001     (0)  
 [13C](4)      6.510e-05
    H[13C]O3-       5.251e-05   4.804e-05    -4.280    -4.318    -0.039     (0)  
    [13C]O2         1.102e-05   1.104e-05    -4.958    -4.957     0.001     (0)  
    CaH[13C]O3+     1.109e-06   1.017e-06    -5.955    -5.993    -0.037     (0)  
-   H[13C]O2[18O]-   1.048e-07   9.584e-08    -6.980    -7.018    -0.039     (0)  
    H[13C]O[18O]O-   1.048e-07   9.584e-08    -6.980    -7.018    -0.039     (0)  
+   H[13C]O2[18O]-   1.048e-07   9.584e-08    -6.980    -7.018    -0.039     (0)  
    H[13C][18O]O2-   1.048e-07   9.584e-08    -6.980    -7.018    -0.039     (0)  
    Ca[13C]O3       6.087e-08   6.097e-08    -7.216    -7.215     0.001     (0)  
    [13C]O[18O]     4.583e-08   4.590e-08    -7.339    -7.338     0.001     (0)  
@@ -49743,56 +49733,56 @@ O(0)          1.006e-13
    CaH[13C]O[18O]O+   2.212e-09   2.029e-09    -8.655    -8.693    -0.037     (0)  
    CaH[13C][18O]O2+   2.212e-09   2.029e-09    -8.655    -8.693    -0.037     (0)  
    Ca[13C]O2[18O]   3.643e-10   3.649e-10    -9.438    -9.438     0.001     (0)  
-   H[13C]O[18O]2-   2.090e-10   1.912e-10    -9.680    -9.718    -0.039     (0)  
-   H[13C][18O]2O-   2.090e-10   1.912e-10    -9.680    -9.718    -0.039     (0)  
    H[13C][18O]O[18O]-   2.090e-10   1.912e-10    -9.680    -9.718    -0.039     (0)  
+   H[13C][18O]2O-   2.090e-10   1.912e-10    -9.680    -9.718    -0.039     (0)  
+   H[13C]O[18O]2-   2.090e-10   1.912e-10    -9.680    -9.718    -0.039     (0)  
    [13C]O2[18O]-2   1.869e-10   1.309e-10    -9.728    -9.883    -0.155     (0)  
 [14C](-4)     0.000e+00
-   [14C]H4         0.000e+00   0.000e+00  -137.228  -137.228     0.001     (0)  
+   [14C]H4         0.000e+00   0.000e+00  -139.186  -139.186     0.001     (0)  
 [14C](4)      5.230e-16
    H[14C]O3-       4.225e-16   3.865e-16   -15.374   -15.413    -0.039     (0)  
    [14C]O2         8.792e-17   8.806e-17   -16.056   -16.055     0.001     (0)  
    CaH[14C]O3+     8.922e-18   8.184e-18   -17.050   -17.087    -0.037     (0)  
-   H[14C]O2[18O]-   8.430e-19   7.712e-19   -18.074   -18.113    -0.039     (0)  
-   H[14C]O[18O]O-   8.430e-19   7.712e-19   -18.074   -18.113    -0.039     (0)  
    H[14C][18O]O2-   8.430e-19   7.712e-19   -18.074   -18.113    -0.039     (0)  
+   H[14C]O[18O]O-   8.430e-19   7.712e-19   -18.074   -18.113    -0.039     (0)  
+   H[14C]O2[18O]-   8.430e-19   7.712e-19   -18.074   -18.113    -0.039     (0)  
    Ca[14C]O3       4.891e-19   4.899e-19   -18.311   -18.310     0.001     (0)  
    [14C]O[18O]     3.656e-19   3.662e-19   -18.437   -18.436     0.001     (0)  
    [14C]O3-2       2.509e-19   1.758e-19   -18.600   -18.755    -0.155     (0)  
    CaH[14C]O2[18O]+   1.780e-20   1.633e-20   -19.750   -19.787    -0.037     (0)  
-   CaH[14C]O[18O]O+   1.780e-20   1.633e-20   -19.750   -19.787    -0.037     (0)  
    CaH[14C][18O]O2+   1.780e-20   1.633e-20   -19.750   -19.787    -0.037     (0)  
+   CaH[14C]O[18O]O+   1.780e-20   1.633e-20   -19.750   -19.787    -0.037     (0)  
    Ca[14C]O2[18O]   2.928e-21   2.932e-21   -20.533   -20.533     0.001     (0)  
-   H[14C]O[18O]2-   1.682e-21   1.539e-21   -20.774   -20.813    -0.039     (0)  
    H[14C][18O]2O-   1.682e-21   1.539e-21   -20.774   -20.813    -0.039     (0)  
    H[14C][18O]O[18O]-   1.682e-21   1.539e-21   -20.774   -20.813    -0.039     (0)  
+   H[14C]O[18O]2-   1.682e-21   1.539e-21   -20.774   -20.813    -0.039     (0)  
    [14C]O2[18O]-2   1.502e-21   1.052e-21   -20.823   -20.978    -0.155     (0)  
 [18O](-2)     1.109e-01
    H2[18O]         1.108e-01   1.991e-03    -0.955    -2.701    -1.746     (0)  
    HCO2[18O]-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    HC[18O]O2-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
+   HCO[18O]O-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-[18O](0)      2.003e-16
-   O[18O]          1.999e-16   2.002e-16   -15.699   -15.699     0.001     (0)  
-   [18O]2          1.994e-19   1.997e-19   -18.700   -18.700     0.001     (0)  
+[18O](0)      1.908e-15
+   O[18O]          1.904e-15   1.907e-15   -14.720   -14.720     0.001     (0)  
+   [18O]2          1.900e-18   1.903e-18   -17.721   -17.721     0.001     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
   [13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
-  [13C]H4(g)     -123.27   -126.13   -2.86  [13C]H4
+  [13C]H4(g)     -125.23   -128.09   -2.86  [13C]H4
   [13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
   [13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
   [14C][18O]2(g)  -19.95    -21.46   -1.50  [14C][18O]2
-  [14C]H4(g)     -134.37   -137.23   -2.86  [14C]H4
+  [14C]H4(g)     -136.33   -139.19   -2.86  [14C]H4
   [14C]O2(g)      -14.59    -16.06   -1.47  [14C]O2
   [14C]O[18O](g)  -16.97    -18.76   -1.79  [14C]O[18O]
-  [18O]2(g)       -16.41    -18.70   -2.29  [18O]2
+  [18O]2(g)       -15.43    -17.72   -2.29  [18O]2
   C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
   Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
   Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
@@ -49806,14 +49796,14 @@ O(0)          1.006e-13
   CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
   CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
   Calcite          -0.01     -8.49   -8.48  CaCO3
-  CH4(g)         -121.31   -124.17   -2.86  CH4
+  CH4(g)         -123.27   -126.13   -2.86  CH4
   CO2(g)           -1.53     -3.00   -1.47  CO2
   CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-  H2(g)           -36.39    -39.54   -3.15  H2
+  H2(g)           -36.88    -40.03   -3.15  H2
   H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
   H2O(g)           -1.51     -0.00    1.51  H2O
-  O2(g)           -10.41    -13.30   -2.89  O2
-  O[18O](g)       -13.11    -16.00   -2.89  O[18O]
+  O2(g)            -9.43    -12.32   -2.89  O2
+  O[18O](g)       -12.13    -15.02   -2.89  O[18O]
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -49877,23 +49867,23 @@ Calcite                                     4.01e-02
 
      R(18O)              	 1.99521e-03	        -4.9844  permil    
      R(13C)              	 1.11470e-02	        -2.9695  permil    
-     R(14C)              	 8.85885e-14	         7.5338  pmc       
+     R(14C)              	 8.85891e-14	         7.5338  pmc       
      R(18O) H2O(l)       	 1.99520e-03	         -4.986  permil    
      R(18O) OH-          	 1.92124e-03	        -41.873  permil    
      R(18O) H3O+         	 2.04134e-03	         18.022  permil    
      R(18O) O2(aq)       	 1.99520e-03	         -4.986  permil    
      R(13C) CO2(aq)      	 1.10672e-02	        -10.105  permil    
-     R(14C) CO2(aq)      	 8.73241e-14	         7.4262  pmc       
+     R(14C) CO2(aq)      	 8.73247e-14	         7.4263  pmc       
      R(18O) CO2(aq)      	 2.07917e-03	         36.888  permil    
      R(18O) HCO3-        	 1.99520e-03	         -4.986  permil    
      R(13C) HCO3-        	 1.11635e-02	        -1.4928  permil    
-     R(14C) HCO3-        	 8.88502e-14	          7.556  pmc       
+     R(14C) HCO3-        	 8.88507e-14	         7.5561  pmc       
      R(18O) CO3-2        	 1.99520e-03	         -4.986  permil    
      R(13C) CO3-2        	 1.11475e-02	        -2.9258  permil    
-     R(14C) CO3-2        	 8.85953e-14	         7.5343  pmc       
+     R(14C) CO3-2        	 8.85959e-14	         7.5344  pmc       
      R(18O) Calcite      	 2.05264e-03	         23.661  permil    
      R(13C) Calcite      	 1.11856e-02	        0.48487  permil    
-     R(14C) Calcite      	 8.92025e-14	          7.586  pmc       
+     R(14C) Calcite      	 8.92030e-14	          7.586  pmc       
 
 --------------------------------Isotope Alphas---------------------------------
 
@@ -49903,12 +49893,12 @@ Calcite                                     4.01e-02
 
 Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
 Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
-Alpha 18O O2(aq)/H2O(l)                           1   -2.2757e-09             0
+Alpha 18O O2(aq)/H2O(l)                           1   -2.2569e-09             0
 Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1   -5.6621e-12             0
+Alpha 18O HCO3-/H2O(l)                            1    1.1102e-12             0
 Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
 Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1   -1.6439e-09             0
+Alpha 18O CO3-2/H2O(l)                            1   -1.6513e-09             0
 Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
 Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
 Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
@@ -49928,14 +49918,14 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.989      Charge balance
-                                       pe  =  11.144      Adjusted to redox equilibrium
+                                       pe  =  11.448      Adjusted to redox equilibrium
                         Activity of water  =   0.998
                  Ionic strength (mol/kgw)  =   7.138e-03
                        Mass of water (kg)  =   9.971e-01
                  Total alkalinity (eq/kg)  =   4.902e-03
                        Total CO2 (mol/kg)  =   5.840e-03
                          Temperature (°C)  =  25.00
-                  Electrical balance (eq)  =   1.821e-13
+                  Electrical balance (eq)  =   3.125e-13
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
                                Iterations  =   2
                                   Total H  = 1.110126e+02
@@ -49950,24 +49940,24 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
    OH-             1.063e-07   9.713e-08    -6.973    -7.013    -0.039     (0)  
    H2O             5.556e+01   9.980e-01     1.745    -0.001     0.000     18.07
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -123.660  -123.659     0.001     (0)  
+   CH4             0.000e+00   0.000e+00  -126.097  -126.096     0.001     (0)  
 C(4)          5.840e-03
    HCO3-           4.703e-03   4.303e-03    -2.328    -2.366    -0.039     (0)  
    CO2             9.958e-04   9.974e-04    -3.002    -3.001     0.001     (0)  
    CaHCO3+         9.932e-05   9.111e-05    -4.003    -4.040    -0.037     (0)  
    HCO2[18O]-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    HC[18O]O2-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
+   HCO[18O]O-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    CaCO3           5.461e-06   5.470e-06    -5.263    -5.262     0.001     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CO3-2           2.801e-06   1.962e-06    -5.553    -5.707    -0.155     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
+   HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HCO[18O]2-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HC[18O]2O-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
-   HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    CO2[18O]-2      1.677e-08   1.175e-08    -7.776    -7.930    -0.155     (0)  
 Ca            2.451e-03
    Ca+2            2.345e-03   1.659e-03    -2.630    -2.780    -0.150     (0)  
@@ -49975,81 +49965,81 @@ Ca            2.451e-03
    CaCO3           5.461e-06   5.470e-06    -5.263    -5.262     0.001     (0)  
    CaH[13C]O3+     1.109e-06   1.017e-06    -5.955    -5.993    -0.037     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    Ca[13C]O3       6.087e-08   6.097e-08    -7.216    -7.215     0.001     (0)  
    CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-H(0)          7.722e-40
-   H2              3.861e-40   3.867e-40   -39.413   -39.413     0.001     (0)  
-O(0)          5.565e-14
-   O2              2.771e-14   2.776e-14   -13.557   -13.557     0.001     (0)  
-   O[18O]          1.106e-16   1.108e-16   -15.956   -15.956     0.001     (0)  
+H(0)          0.000e+00
+   H2              0.000e+00   0.000e+00   -40.022   -40.022     0.001     (0)  
+O(0)          9.198e-13
+   O2              4.581e-13   4.588e-13   -12.339   -12.338     0.001     (0)  
+   O[18O]          1.828e-15   1.831e-15   -14.738   -14.737     0.001     (0)  
 [13C](-4)     0.000e+00
-   [13C]H4         0.000e+00   0.000e+00  -125.616  -125.615     0.001     (0)  
+   [13C]H4         0.000e+00   0.000e+00  -128.053  -128.052     0.001     (0)  
 [13C](4)      6.510e-05
    H[13C]O3-       5.251e-05   4.804e-05    -4.280    -4.318    -0.039     (0)  
    [13C]O2         1.102e-05   1.104e-05    -4.958    -4.957     0.001     (0)  
    CaH[13C]O3+     1.109e-06   1.017e-06    -5.955    -5.993    -0.037     (0)  
    H[13C]O2[18O]-   1.048e-07   9.584e-08    -6.980    -7.018    -0.039     (0)  
-   H[13C]O[18O]O-   1.048e-07   9.584e-08    -6.980    -7.018    -0.039     (0)  
    H[13C][18O]O2-   1.048e-07   9.584e-08    -6.980    -7.018    -0.039     (0)  
+   H[13C]O[18O]O-   1.048e-07   9.584e-08    -6.980    -7.018    -0.039     (0)  
    Ca[13C]O3       6.087e-08   6.097e-08    -7.216    -7.215     0.001     (0)  
    [13C]O[18O]     4.583e-08   4.590e-08    -7.339    -7.338     0.001     (0)  
    [13C]O3-2       3.123e-08   2.188e-08    -7.505    -7.660    -0.155     (0)  
-   CaH[13C]O2[18O]+   2.212e-09   2.029e-09    -8.655    -8.693    -0.037     (0)  
    CaH[13C]O[18O]O+   2.212e-09   2.029e-09    -8.655    -8.693    -0.037     (0)  
    CaH[13C][18O]O2+   2.212e-09   2.029e-09    -8.655    -8.693    -0.037     (0)  
+   CaH[13C]O2[18O]+   2.212e-09   2.029e-09    -8.655    -8.693    -0.037     (0)  
    Ca[13C]O2[18O]   3.644e-10   3.650e-10    -9.438    -9.438     0.001     (0)  
-   H[13C]O[18O]2-   2.090e-10   1.912e-10    -9.680    -9.718    -0.039     (0)  
-   H[13C][18O]2O-   2.090e-10   1.912e-10    -9.680    -9.718    -0.039     (0)  
    H[13C][18O]O[18O]-   2.090e-10   1.912e-10    -9.680    -9.718    -0.039     (0)  
+   H[13C][18O]2O-   2.090e-10   1.912e-10    -9.680    -9.718    -0.039     (0)  
+   H[13C]O[18O]2-   2.090e-10   1.912e-10    -9.680    -9.718    -0.039     (0)  
    [13C]O2[18O]-2   1.869e-10   1.309e-10    -9.728    -9.883    -0.155     (0)  
 [14C](-4)     0.000e+00
-   [14C]H4         0.000e+00   0.000e+00  -136.719  -136.718     0.001     (0)  
+   [14C]H4         0.000e+00   0.000e+00  -139.155  -139.155     0.001     (0)  
 [14C](4)      5.173e-16
    H[14C]O3-       4.179e-16   3.823e-16   -15.379   -15.418    -0.039     (0)  
    [14C]O2         8.696e-17   8.710e-17   -16.061   -16.060     0.001     (0)  
    CaH[14C]O3+     8.825e-18   8.095e-18   -17.054   -17.092    -0.037     (0)  
-   H[14C]O2[18O]-   8.338e-19   7.628e-19   -18.079   -18.118    -0.039     (0)  
-   H[14C]O[18O]O-   8.338e-19   7.628e-19   -18.079   -18.118    -0.039     (0)  
    H[14C][18O]O2-   8.338e-19   7.628e-19   -18.079   -18.118    -0.039     (0)  
+   H[14C]O[18O]O-   8.338e-19   7.628e-19   -18.079   -18.118    -0.039     (0)  
+   H[14C]O2[18O]-   8.338e-19   7.628e-19   -18.079   -18.118    -0.039     (0)  
    Ca[14C]O3       4.838e-19   4.846e-19   -18.315   -18.315     0.001     (0)  
    [14C]O[18O]     3.616e-19   3.622e-19   -18.442   -18.441     0.001     (0)  
    [14C]O3-2       2.482e-19   1.739e-19   -18.605   -18.760    -0.155     (0)  
    CaH[14C]O2[18O]+   1.761e-20   1.615e-20   -19.754   -19.792    -0.037     (0)  
-   CaH[14C]O[18O]O+   1.761e-20   1.615e-20   -19.754   -19.792    -0.037     (0)  
    CaH[14C][18O]O2+   1.761e-20   1.615e-20   -19.754   -19.792    -0.037     (0)  
+   CaH[14C]O[18O]O+   1.761e-20   1.615e-20   -19.754   -19.792    -0.037     (0)  
    Ca[14C]O2[18O]   2.896e-21   2.900e-21   -20.538   -20.538     0.001     (0)  
+   H[14C][18O]O[18O]-   1.664e-21   1.522e-21   -20.779   -20.818    -0.039     (0)  
    H[14C]O[18O]2-   1.664e-21   1.522e-21   -20.779   -20.818    -0.039     (0)  
    H[14C][18O]2O-   1.664e-21   1.522e-21   -20.779   -20.818    -0.039     (0)  
-   H[14C][18O]O[18O]-   1.664e-21   1.522e-21   -20.779   -20.818    -0.039     (0)  
    [14C]O2[18O]-2   1.485e-21   1.041e-21   -20.828   -20.983    -0.155     (0)  
 [18O](-2)     1.109e-01
    H2[18O]         1.108e-01   1.991e-03    -0.955    -2.701    -1.746     (0)  
    HCO2[18O]-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    HC[18O]O2-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
+   HCO[18O]O-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-[18O](0)      1.108e-16
-   O[18O]          1.106e-16   1.108e-16   -15.956   -15.956     0.001     (0)  
-   [18O]2          1.103e-19   1.105e-19   -18.957   -18.957     0.001     (0)  
+   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+[18O](0)      1.832e-15
+   O[18O]          1.828e-15   1.831e-15   -14.738   -14.737     0.001     (0)  
+   [18O]2          1.824e-18   1.827e-18   -17.739   -17.738     0.001     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
   [13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
-  [13C]H4(g)     -122.76   -125.62   -2.86  [13C]H4
+  [13C]H4(g)     -125.19   -128.05   -2.86  [13C]H4
   [13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
   [13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
   [14C][18O]2(g)  -19.96    -21.46   -1.50  [14C][18O]2
-  [14C]H4(g)     -133.86   -136.72   -2.86  [14C]H4
+  [14C]H4(g)     -136.29   -139.15   -2.86  [14C]H4
   [14C]O2(g)      -14.59    -16.06   -1.47  [14C]O2
   [14C]O[18O](g)  -16.97    -18.76   -1.79  [14C]O[18O]
-  [18O]2(g)       -16.67    -18.96   -2.29  [18O]2
+  [18O]2(g)       -15.45    -17.74   -2.29  [18O]2
   C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
   Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
   Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
@@ -50063,14 +50053,14 @@ O(0)          5.565e-14
   CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
   CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
   Calcite          -0.01     -8.49   -8.48  CaCO3
-  CH4(g)         -120.80   -123.66   -2.86  CH4
+  CH4(g)         -123.24   -126.10   -2.86  CH4
   CO2(g)           -1.53     -3.00   -1.47  CO2
   CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-  H2(g)           -36.26    -39.41   -3.15  H2
+  H2(g)           -36.87    -40.02   -3.15  H2
   H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
   H2O(g)           -1.51     -0.00    1.51  H2O
-  O2(g)           -10.66    -13.56   -2.89  O2
-  O[18O](g)       -13.36    -16.26   -2.89  O[18O]
+  O2(g)            -9.45    -12.34   -2.89  O2
+  O[18O](g)       -12.15    -15.04   -2.89  O[18O]
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -50134,23 +50124,23 @@ Calcite                                     4.06e-02
 
      R(18O)              	 1.99521e-03	        -4.9843  permil    
      R(13C)              	 1.11472e-02	        -2.9524  permil    
-     R(14C)              	 8.76340e-14	         7.4526  pmc       
+     R(14C)              	 8.76345e-14	         7.4526  pmc       
      R(18O) H2O(l)       	 1.99520e-03	        -4.9858  permil    
      R(18O) OH-          	 1.92124e-03	        -41.873  permil    
      R(18O) H3O+         	 2.04134e-03	         18.022  permil    
      R(18O) O2(aq)       	 1.99520e-03	        -4.9858  permil    
      R(13C) CO2(aq)      	 1.10674e-02	        -10.088  permil    
-     R(14C) CO2(aq)      	 8.63832e-14	         7.3462  pmc       
+     R(14C) CO2(aq)      	 8.63838e-14	         7.3463  pmc       
      R(18O) CO2(aq)      	 2.07917e-03	         36.888  permil    
      R(18O) HCO3-        	 1.99520e-03	        -4.9858  permil    
      R(13C) HCO3-        	 1.11637e-02	        -1.4758  permil    
-     R(14C) HCO3-        	 8.78928e-14	         7.4746  pmc       
+     R(14C) HCO3-        	 8.78934e-14	         7.4746  pmc       
      R(18O) CO3-2        	 1.99520e-03	        -4.9858  permil    
      R(13C) CO3-2        	 1.11477e-02	        -2.9087  permil    
-     R(14C) CO3-2        	 8.76407e-14	         7.4532  pmc       
+     R(14C) CO3-2        	 8.76413e-14	         7.4532  pmc       
      R(18O) Calcite      	 2.05264e-03	         23.661  permil    
      R(13C) Calcite      	 1.11858e-02	        0.50196  permil    
-     R(14C) Calcite      	 8.82413e-14	         7.5042  pmc       
+     R(14C) Calcite      	 8.82419e-14	         7.5043  pmc       
 
 --------------------------------Isotope Alphas---------------------------------
 
@@ -50160,12 +50150,12 @@ Calcite                                     4.06e-02
 
 Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
 Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
-Alpha 18O O2(aq)/H2O(l)                           1   -2.2569e-09             0
+Alpha 18O O2(aq)/H2O(l)                           1   -2.2373e-09             0
 Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1   -2.7756e-12             0
+Alpha 18O HCO3-/H2O(l)                            1   -4.1078e-12             0
 Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
 Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1   -1.6868e-09             0
+Alpha 18O CO3-2/H2O(l)                            1   -1.6954e-09             0
 Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
 Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
 Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
@@ -50185,14 +50175,14 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.989      Charge balance
-                                       pe  =  11.121      Adjusted to redox equilibrium
+                                       pe  =  11.449      Adjusted to redox equilibrium
                         Activity of water  =   0.998
                  Ionic strength (mol/kgw)  =   7.138e-03
                        Mass of water (kg)  =   9.971e-01
                  Total alkalinity (eq/kg)  =   4.902e-03
                        Total CO2 (mol/kg)  =   5.840e-03
                          Temperature (°C)  =  25.00
-                  Electrical balance (eq)  =   1.821e-13
+                  Electrical balance (eq)  =   3.125e-13
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
                                Iterations  =   2
                                   Total H  = 1.110126e+02
@@ -50207,14 +50197,14 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
    OH-             1.063e-07   9.713e-08    -6.973    -7.013    -0.039     (0)  
    H2O             5.556e+01   9.980e-01     1.745    -0.001     0.000     18.07
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -123.483  -123.483     0.001     (0)  
+   CH4             0.000e+00   0.000e+00  -126.101  -126.100     0.001     (0)  
 C(4)          5.840e-03
    HCO3-           4.703e-03   4.303e-03    -2.328    -2.366    -0.039     (0)  
    CO2             9.958e-04   9.974e-04    -3.002    -3.001     0.001     (0)  
    CaHCO3+         9.932e-05   9.111e-05    -4.003    -4.040    -0.037     (0)  
-   HCO2[18O]-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    HC[18O]O2-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
+   HCO[18O]O-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
+   HCO2[18O]-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    CaCO3           5.461e-06   5.470e-06    -5.263    -5.262     0.001     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CO3-2           2.801e-06   1.962e-06    -5.553    -5.707    -0.155     (0)  
@@ -50222,9 +50212,9 @@ C(4)          5.840e-03
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
+   HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HCO[18O]2-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HC[18O]2O-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
-   HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    CO2[18O]-2      1.677e-08   1.175e-08    -7.776    -7.930    -0.155     (0)  
 Ca            2.451e-03
    Ca+2            2.345e-03   1.659e-03    -2.630    -2.780    -0.150     (0)  
@@ -50232,50 +50222,50 @@ Ca            2.451e-03
    CaCO3           5.461e-06   5.470e-06    -5.263    -5.262     0.001     (0)  
    CaH[13C]O3+     1.109e-06   1.017e-06    -5.955    -5.993    -0.037     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    Ca[13C]O3       6.087e-08   6.097e-08    -7.216    -7.215     0.001     (0)  
    CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-H(0)          8.549e-40
-   H2              4.275e-40   4.282e-40   -39.369   -39.368     0.001     (0)  
-O(0)          4.540e-14
-   O2              2.261e-14   2.265e-14   -13.646   -13.645     0.001     (0)  
-   O[18O]          9.023e-17   9.038e-17   -16.045   -16.044     0.001     (0)  
+H(0)          0.000e+00
+   H2              0.000e+00   0.000e+00   -40.023   -40.023     0.001     (0)  
+O(0)          9.243e-13
+   O2              4.603e-13   4.611e-13   -12.337   -12.336     0.001     (0)  
+   O[18O]          1.837e-15   1.840e-15   -14.736   -14.735     0.001     (0)  
 [13C](-4)     0.000e+00
-   [13C]H4         0.000e+00   0.000e+00  -125.439  -125.439     0.001     (0)  
+   [13C]H4         0.000e+00   0.000e+00  -128.057  -128.056     0.001     (0)  
 [13C](4)      6.510e-05
    H[13C]O3-       5.251e-05   4.804e-05    -4.280    -4.318    -0.039     (0)  
    [13C]O2         1.102e-05   1.104e-05    -4.958    -4.957     0.001     (0)  
    CaH[13C]O3+     1.109e-06   1.017e-06    -5.955    -5.993    -0.037     (0)  
-   H[13C]O2[18O]-   1.048e-07   9.585e-08    -6.980    -7.018    -0.039     (0)  
-   H[13C]O[18O]O-   1.048e-07   9.585e-08    -6.980    -7.018    -0.039     (0)  
    H[13C][18O]O2-   1.048e-07   9.585e-08    -6.980    -7.018    -0.039     (0)  
+   H[13C]O[18O]O-   1.048e-07   9.585e-08    -6.980    -7.018    -0.039     (0)  
+   H[13C]O2[18O]-   1.048e-07   9.585e-08    -6.980    -7.018    -0.039     (0)  
    Ca[13C]O3       6.087e-08   6.097e-08    -7.216    -7.215     0.001     (0)  
    [13C]O[18O]     4.583e-08   4.590e-08    -7.339    -7.338     0.001     (0)  
    [13C]O3-2       3.123e-08   2.188e-08    -7.505    -7.660    -0.155     (0)  
+   CaH[13C][18O]O2+   2.212e-09   2.029e-09    -8.655    -8.693    -0.037     (0)  
    CaH[13C]O2[18O]+   2.212e-09   2.029e-09    -8.655    -8.693    -0.037     (0)  
    CaH[13C]O[18O]O+   2.212e-09   2.029e-09    -8.655    -8.693    -0.037     (0)  
-   CaH[13C][18O]O2+   2.212e-09   2.029e-09    -8.655    -8.693    -0.037     (0)  
    Ca[13C]O2[18O]   3.644e-10   3.650e-10    -9.438    -9.438     0.001     (0)  
-   H[13C]O[18O]2-   2.090e-10   1.912e-10    -9.680    -9.718    -0.039     (0)  
-   H[13C][18O]2O-   2.090e-10   1.912e-10    -9.680    -9.718    -0.039     (0)  
    H[13C][18O]O[18O]-   2.090e-10   1.912e-10    -9.680    -9.718    -0.039     (0)  
+   H[13C][18O]2O-   2.090e-10   1.912e-10    -9.680    -9.718    -0.039     (0)  
+   H[13C]O[18O]2-   2.090e-10   1.912e-10    -9.680    -9.718    -0.039     (0)  
    [13C]O2[18O]-2   1.869e-10   1.309e-10    -9.728    -9.883    -0.155     (0)  
 [14C](-4)     0.000e+00
-   [14C]H4         0.000e+00   0.000e+00  -136.547  -136.546     0.001     (0)  
+   [14C]H4         0.000e+00   0.000e+00  -139.164  -139.164     0.001     (0)  
 [14C](4)      5.118e-16
    H[14C]O3-       4.134e-16   3.782e-16   -15.384   -15.422    -0.039     (0)  
    [14C]O2         8.602e-17   8.616e-17   -16.065   -16.065     0.001     (0)  
    CaH[14C]O3+     8.730e-18   8.008e-18   -17.059   -17.096    -0.037     (0)  
-   H[14C]O2[18O]-   8.248e-19   7.546e-19   -18.084   -18.122    -0.039     (0)  
-   H[14C]O[18O]O-   8.248e-19   7.546e-19   -18.084   -18.122    -0.039     (0)  
    H[14C][18O]O2-   8.248e-19   7.546e-19   -18.084   -18.122    -0.039     (0)  
+   H[14C]O[18O]O-   8.248e-19   7.546e-19   -18.084   -18.122    -0.039     (0)  
+   H[14C]O2[18O]-   8.248e-19   7.546e-19   -18.084   -18.122    -0.039     (0)  
    Ca[14C]O3       4.786e-19   4.794e-19   -18.320   -18.319     0.001     (0)  
    [14C]O[18O]     3.577e-19   3.583e-19   -18.446   -18.446     0.001     (0)  
    [14C]O3-2       2.455e-19   1.720e-19   -18.610   -18.765    -0.155     (0)  
    CaH[14C]O2[18O]+   1.742e-20   1.598e-20   -19.759   -19.796    -0.037     (0)  
-   CaH[14C]O[18O]O+   1.742e-20   1.598e-20   -19.759   -19.796    -0.037     (0)  
    CaH[14C][18O]O2+   1.742e-20   1.598e-20   -19.759   -19.796    -0.037     (0)  
+   CaH[14C]O[18O]O+   1.742e-20   1.598e-20   -19.759   -19.796    -0.037     (0)  
    Ca[14C]O2[18O]   2.865e-21   2.869e-21   -20.543   -20.542     0.001     (0)  
    H[14C]O[18O]2-   1.646e-21   1.506e-21   -20.784   -20.822    -0.039     (0)  
    H[14C][18O]2O-   1.646e-21   1.506e-21   -20.784   -20.822    -0.039     (0)  
@@ -50284,29 +50274,29 @@ O(0)          4.540e-14
 [18O](-2)     1.109e-01
    H2[18O]         1.108e-01   1.991e-03    -0.955    -2.701    -1.746     (0)  
    HCO2[18O]-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    HC[18O]O2-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
+   HCO[18O]O-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-[18O](0)      9.041e-17
-   O[18O]          9.023e-17   9.038e-17   -16.045   -16.044     0.001     (0)  
-   [18O]2          9.001e-20   9.016e-20   -19.046   -19.045     0.001     (0)  
+[18O](0)      1.841e-15
+   O[18O]          1.837e-15   1.840e-15   -14.736   -14.735     0.001     (0)  
+   [18O]2          1.833e-18   1.836e-18   -17.737   -17.736     0.001     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
   [13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
-  [13C]H4(g)     -122.58   -125.44   -2.86  [13C]H4
+  [13C]H4(g)     -125.20   -128.06   -2.86  [13C]H4
   [13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
   [13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
   [14C][18O]2(g)  -19.96    -21.46   -1.50  [14C][18O]2
-  [14C]H4(g)     -133.69   -136.55   -2.86  [14C]H4
+  [14C]H4(g)     -136.30   -139.16   -2.86  [14C]H4
   [14C]O2(g)      -14.60    -16.06   -1.47  [14C]O2
   [14C]O[18O](g)  -16.98    -18.76   -1.79  [14C]O[18O]
-  [18O]2(g)       -16.75    -19.04   -2.29  [18O]2
+  [18O]2(g)       -15.45    -17.74   -2.29  [18O]2
   C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
   Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
   Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
@@ -50320,14 +50310,14 @@ O(0)          4.540e-14
   CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
   CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
   Calcite          -0.01     -8.49   -8.48  CaCO3
-  CH4(g)         -120.62   -123.48   -2.86  CH4
+  CH4(g)         -123.24   -126.10   -2.86  CH4
   CO2(g)           -1.53     -3.00   -1.47  CO2
   CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-  H2(g)           -36.22    -39.37   -3.15  H2
+  H2(g)           -36.87    -40.02   -3.15  H2
   H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
   H2O(g)           -1.51     -0.00    1.51  H2O
-  O2(g)           -10.75    -13.64   -2.89  O2
-  O[18O](g)       -13.45    -16.34   -2.89  O[18O]
+  O2(g)            -9.44    -12.34   -2.89  O2
+  O[18O](g)       -12.14    -15.04   -2.89  O[18O]
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -50391,23 +50381,23 @@ Calcite                                     4.11e-02
 
      R(18O)              	 1.99521e-03	        -4.9842  permil    
      R(13C)              	 1.11474e-02	        -2.9358  permil    
-     R(14C)              	 8.66998e-14	         7.3731  pmc       
+     R(14C)              	 8.67003e-14	         7.3732  pmc       
      R(18O) H2O(l)       	 1.99520e-03	        -4.9857  permil    
      R(18O) OH-          	 1.92124e-03	        -41.873  permil    
      R(18O) H3O+         	 2.04134e-03	         18.022  permil    
      R(18O) O2(aq)       	 1.99520e-03	        -4.9857  permil    
      R(13C) CO2(aq)      	 1.10676e-02	        -10.071  permil    
-     R(14C) CO2(aq)      	 8.54624e-14	         7.2679  pmc       
+     R(14C) CO2(aq)      	 8.54629e-14	         7.2679  pmc       
      R(18O) CO2(aq)      	 2.07917e-03	         36.889  permil    
      R(18O) HCO3-        	 1.99520e-03	        -4.9857  permil    
      R(13C) HCO3-        	 1.11639e-02	        -1.4591  permil    
-     R(14C) HCO3-        	 8.69559e-14	         7.3949  pmc       
+     R(14C) HCO3-        	 8.69564e-14	          7.395  pmc       
      R(18O) CO3-2        	 1.99520e-03	        -4.9857  permil    
      R(13C) CO3-2        	 1.11479e-02	        -2.8921  permil    
-     R(14C) CO3-2        	 8.67065e-14	         7.3737  pmc       
+     R(14C) CO3-2        	 8.67070e-14	         7.3738  pmc       
      R(18O) Calcite      	 2.05264e-03	         23.661  permil    
      R(13C) Calcite      	 1.11860e-02	        0.51869  permil    
-     R(14C) Calcite      	 8.73007e-14	         7.4242  pmc       
+     R(14C) Calcite      	 8.73012e-14	         7.4243  pmc       
 
 --------------------------------Isotope Alphas---------------------------------
 
@@ -50417,12 +50407,12 @@ Calcite                                     4.11e-02
 
 Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
 Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
-Alpha 18O O2(aq)/H2O(l)                           1   -2.2414e-09             0
+Alpha 18O O2(aq)/H2O(l)                           1   -2.2545e-09             0
 Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1   -7.7716e-12             0
+Alpha 18O HCO3-/H2O(l)                            1             0             0
 Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
 Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1   -1.6523e-09             0
+Alpha 18O CO3-2/H2O(l)                            1   -1.5259e-09             0
 Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
 Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
 Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
@@ -50442,14 +50432,14 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.989      Charge balance
-                                       pe  =  11.129      Adjusted to redox equilibrium
+                                       pe  =  11.447      Adjusted to redox equilibrium
                         Activity of water  =   0.998
                  Ionic strength (mol/kgw)  =   7.138e-03
                        Mass of water (kg)  =   9.971e-01
                  Total alkalinity (eq/kg)  =   4.902e-03
                        Total CO2 (mol/kg)  =   5.840e-03
                          Temperature (°C)  =  25.00
-                  Electrical balance (eq)  =   1.821e-13
+                  Electrical balance (eq)  =   3.125e-13
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
                                Iterations  =   2
                                   Total H  = 1.110126e+02
@@ -50464,24 +50454,24 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
    OH-             1.063e-07   9.713e-08    -6.973    -7.013    -0.039     (0)  
    H2O             5.556e+01   9.980e-01     1.745    -0.001     0.000     18.07
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -123.546  -123.545     0.001     (0)  
+   CH4             0.000e+00   0.000e+00  -126.091  -126.090     0.001     (0)  
 C(4)          5.840e-03
    HCO3-           4.703e-03   4.303e-03    -2.328    -2.366    -0.039     (0)  
    CO2             9.958e-04   9.974e-04    -3.002    -3.001     0.001     (0)  
    CaHCO3+         9.932e-05   9.111e-05    -4.003    -4.040    -0.037     (0)  
-   HCO2[18O]-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    HCO[18O]O-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
+   HCO2[18O]-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    HC[18O]O2-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    CaCO3           5.461e-06   5.470e-06    -5.263    -5.262     0.001     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CO3-2           2.801e-06   1.962e-06    -5.553    -5.707    -0.155     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
+   HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HCO[18O]2-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HC[18O]2O-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
-   HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    CO2[18O]-2      1.677e-08   1.175e-08    -7.776    -7.930    -0.155     (0)  
 Ca            2.451e-03
    Ca+2            2.345e-03   1.659e-03    -2.630    -2.780    -0.150     (0)  
@@ -50489,23 +50479,23 @@ Ca            2.451e-03
    CaCO3           5.461e-06   5.470e-06    -5.263    -5.262     0.001     (0)  
    CaH[13C]O3+     1.109e-06   1.017e-06    -5.955    -5.993    -0.037     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    Ca[13C]O3       6.087e-08   6.097e-08    -7.216    -7.215     0.001     (0)  
    CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-H(0)          8.248e-40
-   H2              4.124e-40   4.131e-40   -39.385   -39.384     0.001     (0)  
-O(0)          4.878e-14
-   O2              2.429e-14   2.433e-14   -13.614   -13.614     0.001     (0)  
-   O[18O]          9.695e-17   9.711e-17   -16.013   -16.013     0.001     (0)  
+H(0)          0.000e+00
+   H2              0.000e+00   0.000e+00   -40.021   -40.020     0.001     (0)  
+O(0)          9.134e-13
+   O2              4.549e-13   4.556e-13   -12.342   -12.341     0.001     (0)  
+   O[18O]          1.815e-15   1.818e-15   -14.741   -14.740     0.001     (0)  
 [13C](-4)     0.000e+00
-   [13C]H4         0.000e+00   0.000e+00  -125.502  -125.501     0.001     (0)  
+   [13C]H4         0.000e+00   0.000e+00  -128.046  -128.046     0.001     (0)  
 [13C](4)      6.510e-05
    H[13C]O3-       5.251e-05   4.804e-05    -4.280    -4.318    -0.039     (0)  
    [13C]O2         1.102e-05   1.104e-05    -4.958    -4.957     0.001     (0)  
    CaH[13C]O3+     1.109e-06   1.017e-06    -5.955    -5.993    -0.037     (0)  
-   H[13C]O2[18O]-   1.048e-07   9.585e-08    -6.980    -7.018    -0.039     (0)  
    H[13C]O[18O]O-   1.048e-07   9.585e-08    -6.980    -7.018    -0.039     (0)  
+   H[13C]O2[18O]-   1.048e-07   9.585e-08    -6.980    -7.018    -0.039     (0)  
    H[13C][18O]O2-   1.048e-07   9.585e-08    -6.980    -7.018    -0.039     (0)  
    Ca[13C]O3       6.087e-08   6.097e-08    -7.216    -7.215     0.001     (0)  
    [13C]O[18O]     4.583e-08   4.590e-08    -7.339    -7.338     0.001     (0)  
@@ -50514,56 +50504,56 @@ O(0)          4.878e-14
    CaH[13C]O[18O]O+   2.212e-09   2.029e-09    -8.655    -8.693    -0.037     (0)  
    CaH[13C][18O]O2+   2.212e-09   2.029e-09    -8.655    -8.693    -0.037     (0)  
    Ca[13C]O2[18O]   3.644e-10   3.650e-10    -9.438    -9.438     0.001     (0)  
-   H[13C]O[18O]2-   2.090e-10   1.912e-10    -9.680    -9.718    -0.039     (0)  
-   H[13C][18O]2O-   2.090e-10   1.912e-10    -9.680    -9.718    -0.039     (0)  
    H[13C][18O]O[18O]-   2.090e-10   1.912e-10    -9.680    -9.718    -0.039     (0)  
+   H[13C][18O]2O-   2.090e-10   1.912e-10    -9.680    -9.718    -0.039     (0)  
+   H[13C]O[18O]2-   2.090e-10   1.912e-10    -9.680    -9.718    -0.039     (0)  
    [13C]O2[18O]-2   1.869e-10   1.309e-10    -9.728    -9.883    -0.155     (0)  
 [14C](-4)     0.000e+00
-   [14C]H4         0.000e+00   0.000e+00  -136.614  -136.613     0.001     (0)  
+   [14C]H4         0.000e+00   0.000e+00  -139.159  -139.158     0.001     (0)  
 [14C](4)      5.063e-16
    H[14C]O3-       4.090e-16   3.742e-16   -15.388   -15.427    -0.039     (0)  
    [14C]O2         8.510e-17   8.524e-17   -16.070   -16.069     0.001     (0)  
    CaH[14C]O3+     8.637e-18   7.923e-18   -17.064   -17.101    -0.037     (0)  
-   H[14C]O2[18O]-   8.160e-19   7.466e-19   -18.088   -18.127    -0.039     (0)  
-   H[14C]O[18O]O-   8.160e-19   7.466e-19   -18.088   -18.127    -0.039     (0)  
    H[14C][18O]O2-   8.160e-19   7.466e-19   -18.088   -18.127    -0.039     (0)  
+   H[14C]O[18O]O-   8.160e-19   7.466e-19   -18.088   -18.127    -0.039     (0)  
+   H[14C]O2[18O]-   8.160e-19   7.466e-19   -18.088   -18.127    -0.039     (0)  
    Ca[14C]O3       4.735e-19   4.742e-19   -18.325   -18.324     0.001     (0)  
    [14C]O[18O]     3.539e-19   3.545e-19   -18.451   -18.450     0.001     (0)  
-   [14C]O3-2       2.429e-19   1.701e-19   -18.615   -18.769    -0.155     (0)  
+   [14C]O3-2       2.429e-19   1.702e-19   -18.615   -18.769    -0.155     (0)  
    CaH[14C]O2[18O]+   1.723e-20   1.581e-20   -19.764   -19.801    -0.037     (0)  
-   CaH[14C]O[18O]O+   1.723e-20   1.581e-20   -19.764   -19.801    -0.037     (0)  
    CaH[14C][18O]O2+   1.723e-20   1.581e-20   -19.764   -19.801    -0.037     (0)  
+   CaH[14C]O[18O]O+   1.723e-20   1.581e-20   -19.764   -19.801    -0.037     (0)  
    Ca[14C]O2[18O]   2.834e-21   2.839e-21   -20.548   -20.547     0.001     (0)  
-   H[14C]O[18O]2-   1.628e-21   1.490e-21   -20.788   -20.827    -0.039     (0)  
    H[14C][18O]2O-   1.628e-21   1.490e-21   -20.788   -20.827    -0.039     (0)  
    H[14C][18O]O[18O]-   1.628e-21   1.490e-21   -20.788   -20.827    -0.039     (0)  
+   H[14C]O[18O]2-   1.628e-21   1.490e-21   -20.788   -20.827    -0.039     (0)  
    [14C]O2[18O]-2   1.454e-21   1.018e-21   -20.837   -20.992    -0.155     (0)  
 [18O](-2)     1.109e-01
    H2[18O]         1.108e-01   1.991e-03    -0.955    -2.701    -1.746     (0)  
    HCO2[18O]-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    HC[18O]O2-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
+   HCO[18O]O-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-[18O](0)      9.714e-17
-   O[18O]          9.695e-17   9.711e-17   -16.013   -16.013     0.001     (0)  
-   [18O]2          9.671e-20   9.687e-20   -19.015   -19.014     0.001     (0)  
+   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+[18O](0)      1.819e-15
+   O[18O]          1.815e-15   1.818e-15   -14.741   -14.740     0.001     (0)  
+   [18O]2          1.811e-18   1.814e-18   -17.742   -17.741     0.001     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
   [13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
-  [13C]H4(g)     -122.64   -125.50   -2.86  [13C]H4
+  [13C]H4(g)     -125.19   -128.05   -2.86  [13C]H4
   [13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
   [13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
   [14C][18O]2(g)  -19.97    -21.47   -1.50  [14C][18O]2
-  [14C]H4(g)     -133.75   -136.61   -2.86  [14C]H4
+  [14C]H4(g)     -136.30   -139.16   -2.86  [14C]H4
   [14C]O2(g)      -14.60    -16.07   -1.47  [14C]O2
   [14C]O[18O](g)  -16.98    -18.77   -1.79  [14C]O[18O]
-  [18O]2(g)       -16.72    -19.01   -2.29  [18O]2
+  [18O]2(g)       -15.45    -17.74   -2.29  [18O]2
   C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
   Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
   Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
@@ -50577,14 +50567,14 @@ O(0)          4.878e-14
   CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
   CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
   Calcite          -0.01     -8.49   -8.48  CaCO3
-  CH4(g)         -120.69   -123.55   -2.86  CH4
+  CH4(g)         -123.23   -126.09   -2.86  CH4
   CO2(g)           -1.53     -3.00   -1.47  CO2
   CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-  H2(g)           -36.23    -39.38   -3.15  H2
+  H2(g)           -36.87    -40.02   -3.15  H2
   H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
   H2O(g)           -1.51     -0.00    1.51  H2O
-  O2(g)           -10.72    -13.61   -2.89  O2
-  O[18O](g)       -13.42    -16.31   -2.89  O[18O]
+  O2(g)            -9.45    -12.34   -2.89  O2
+  O[18O](g)       -12.15    -15.04   -2.89  O[18O]
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -50648,23 +50638,23 @@ Calcite                                     4.16e-02
 
      R(18O)              	 1.99521e-03	         -4.984  permil    
      R(13C)              	 1.11476e-02	        -2.9195  permil    
-     R(14C)              	 8.57853e-14	         7.2954  pmc       
+     R(14C)              	 8.57859e-14	         7.2954  pmc       
      R(18O) H2O(l)       	 1.99520e-03	        -4.9856  permil    
      R(18O) OH-          	 1.92124e-03	        -41.873  permil    
      R(18O) H3O+         	 2.04134e-03	         18.022  permil    
      R(18O) O2(aq)       	 1.99520e-03	        -4.9856  permil    
      R(13C) CO2(aq)      	 1.10678e-02	        -10.055  permil    
-     R(14C) CO2(aq)      	 8.45609e-14	         7.1912  pmc       
+     R(14C) CO2(aq)      	 8.45615e-14	         7.1913  pmc       
      R(18O) CO2(aq)      	 2.07917e-03	         36.889  permil    
      R(18O) HCO3-        	 1.99520e-03	        -4.9856  permil    
      R(13C) HCO3-        	 1.11641e-02	        -1.4427  permil    
-     R(14C) HCO3-        	 8.60387e-14	         7.3169  pmc       
+     R(14C) HCO3-        	 8.60392e-14	          7.317  pmc       
      R(18O) CO3-2        	 1.99520e-03	        -4.9856  permil    
      R(13C) CO3-2        	 1.11480e-02	        -2.8758  permil    
-     R(14C) CO3-2        	 8.57919e-14	         7.2959  pmc       
+     R(14C) CO3-2        	 8.57925e-14	          7.296  pmc       
      R(18O) Calcite      	 2.05264e-03	         23.661  permil    
      R(13C) Calcite      	 1.11862e-02	        0.53506  permil    
-     R(14C) Calcite      	 8.63799e-14	         7.3459  pmc       
+     R(14C) Calcite      	 8.63804e-14	          7.346  pmc       
 
 --------------------------------Isotope Alphas---------------------------------
 
@@ -50674,12 +50664,12 @@ Calcite                                     4.16e-02
 
 Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
 Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
-Alpha 18O O2(aq)/H2O(l)                           1   -2.2623e-09             0
+Alpha 18O O2(aq)/H2O(l)                           1   -2.2432e-09             0
 Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1             0             0
+Alpha 18O HCO3-/H2O(l)                            1    -5.218e-12             0
 Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
 Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1   -1.6659e-09             0
+Alpha 18O CO3-2/H2O(l)                            1   -1.6761e-09             0
 Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
 Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
 Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
@@ -50699,14 +50689,14 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.989      Charge balance
-                                       pe  =  11.095      Adjusted to redox equilibrium
+                                       pe  =  11.447      Adjusted to redox equilibrium
                         Activity of water  =   0.998
                  Ionic strength (mol/kgw)  =   7.138e-03
                        Mass of water (kg)  =   9.971e-01
                  Total alkalinity (eq/kg)  =   4.902e-03
                        Total CO2 (mol/kg)  =   5.840e-03
                          Temperature (°C)  =  25.00
-                  Electrical balance (eq)  =   1.821e-13
+                  Electrical balance (eq)  =   3.125e-13
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
                                Iterations  =   2
                                   Total H  = 1.110126e+02
@@ -50721,14 +50711,14 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
    OH-             1.063e-07   9.713e-08    -6.973    -7.013    -0.039     (0)  
    H2O             5.556e+01   9.980e-01     1.745    -0.001     0.000     18.07
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -123.275  -123.275     0.001     (0)  
+   CH4             0.000e+00   0.000e+00  -126.092  -126.091     0.001     (0)  
 C(4)          5.840e-03
    HCO3-           4.703e-03   4.303e-03    -2.328    -2.366    -0.039     (0)  
    CO2             9.958e-04   9.974e-04    -3.002    -3.001     0.001     (0)  
    CaHCO3+         9.932e-05   9.111e-05    -4.003    -4.040    -0.037     (0)  
    HCO2[18O]-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    HC[18O]O2-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
+   HCO[18O]O-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    CaCO3           5.461e-06   5.470e-06    -5.263    -5.262     0.001     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CO3-2           2.801e-06   1.962e-06    -5.553    -5.707    -0.155     (0)  
@@ -50736,9 +50726,9 @@ C(4)          5.840e-03
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
+   HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HCO[18O]2-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HC[18O]2O-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
-   HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    CO2[18O]-2      1.677e-08   1.175e-08    -7.776    -7.930    -0.155     (0)  
 Ca            2.451e-03
    Ca+2            2.345e-03   1.659e-03    -2.630    -2.780    -0.150     (0)  
@@ -50746,81 +50736,81 @@ Ca            2.451e-03
    CaCO3           5.461e-06   5.470e-06    -5.263    -5.262     0.001     (0)  
    CaH[13C]O3+     1.109e-06   1.017e-06    -5.955    -5.993    -0.037     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    Ca[13C]O3       6.087e-08   6.097e-08    -7.216    -7.215     0.001     (0)  
    CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-H(0)          9.636e-40
-   H2              4.818e-40   4.826e-40   -39.317   -39.316     0.001     (0)  
-O(0)          3.574e-14
-   O2              1.780e-14   1.783e-14   -13.750   -13.749     0.001     (0)  
-   O[18O]          7.102e-17   7.114e-17   -16.149   -16.148     0.001     (0)  
+H(0)          0.000e+00
+   H2              0.000e+00   0.000e+00   -40.021   -40.020     0.001     (0)  
+O(0)          9.146e-13
+   O2              4.555e-13   4.562e-13   -12.342   -12.341     0.001     (0)  
+   O[18O]          1.817e-15   1.820e-15   -14.741   -14.740     0.001     (0)  
 [13C](-4)     0.000e+00
-   [13C]H4         0.000e+00   0.000e+00  -125.231  -125.231     0.001     (0)  
+   [13C]H4         0.000e+00   0.000e+00  -128.048  -128.047     0.001     (0)  
 [13C](4)      6.510e-05
    H[13C]O3-       5.251e-05   4.804e-05    -4.280    -4.318    -0.039     (0)  
    [13C]O2         1.102e-05   1.104e-05    -4.958    -4.957     0.001     (0)  
    CaH[13C]O3+     1.109e-06   1.017e-06    -5.955    -5.993    -0.037     (0)  
    H[13C]O2[18O]-   1.048e-07   9.585e-08    -6.980    -7.018    -0.039     (0)  
-   H[13C]O[18O]O-   1.048e-07   9.585e-08    -6.980    -7.018    -0.039     (0)  
    H[13C][18O]O2-   1.048e-07   9.585e-08    -6.980    -7.018    -0.039     (0)  
+   H[13C]O[18O]O-   1.048e-07   9.585e-08    -6.980    -7.018    -0.039     (0)  
    Ca[13C]O3       6.087e-08   6.097e-08    -7.216    -7.215     0.001     (0)  
    [13C]O[18O]     4.583e-08   4.591e-08    -7.339    -7.338     0.001     (0)  
    [13C]O3-2       3.123e-08   2.188e-08    -7.505    -7.660    -0.155     (0)  
-   CaH[13C]O2[18O]+   2.212e-09   2.029e-09    -8.655    -8.693    -0.037     (0)  
    CaH[13C]O[18O]O+   2.212e-09   2.029e-09    -8.655    -8.693    -0.037     (0)  
    CaH[13C][18O]O2+   2.212e-09   2.029e-09    -8.655    -8.693    -0.037     (0)  
+   CaH[13C]O2[18O]+   2.212e-09   2.029e-09    -8.655    -8.693    -0.037     (0)  
    Ca[13C]O2[18O]   3.644e-10   3.650e-10    -9.438    -9.438     0.001     (0)  
-   H[13C]O[18O]2-   2.090e-10   1.912e-10    -9.680    -9.718    -0.039     (0)  
-   H[13C][18O]2O-   2.090e-10   1.912e-10    -9.680    -9.718    -0.039     (0)  
    H[13C][18O]O[18O]-   2.090e-10   1.912e-10    -9.680    -9.718    -0.039     (0)  
+   H[13C][18O]2O-   2.090e-10   1.912e-10    -9.680    -9.718    -0.039     (0)  
+   H[13C]O[18O]2-   2.090e-10   1.912e-10    -9.680    -9.718    -0.039     (0)  
    [13C]O2[18O]-2   1.869e-10   1.309e-10    -9.728    -9.883    -0.155     (0)  
 [14C](-4)     0.000e+00
-   [14C]H4         0.000e+00   0.000e+00  -136.348  -136.348     0.001     (0)  
+   [14C]H4         0.000e+00   0.000e+00  -139.164  -139.164     0.001     (0)  
 [14C](4)      5.010e-16
    H[14C]O3-       4.047e-16   3.702e-16   -15.393   -15.432    -0.039     (0)  
    [14C]O2         8.421e-17   8.434e-17   -16.075   -16.074     0.001     (0)  
    CaH[14C]O3+     8.546e-18   7.839e-18   -17.068   -17.106    -0.037     (0)  
-   H[14C]O2[18O]-   8.074e-19   7.387e-19   -18.093   -18.132    -0.039     (0)  
-   H[14C]O[18O]O-   8.074e-19   7.387e-19   -18.093   -18.132    -0.039     (0)  
    H[14C][18O]O2-   8.074e-19   7.387e-19   -18.093   -18.132    -0.039     (0)  
+   H[14C]O[18O]O-   8.074e-19   7.387e-19   -18.093   -18.132    -0.039     (0)  
+   H[14C]O2[18O]-   8.074e-19   7.387e-19   -18.093   -18.132    -0.039     (0)  
    Ca[14C]O3       4.685e-19   4.692e-19   -18.329   -18.329     0.001     (0)  
    [14C]O[18O]     3.502e-19   3.507e-19   -18.456   -18.455     0.001     (0)  
    [14C]O3-2       2.403e-19   1.684e-19   -18.619   -18.774    -0.155     (0)  
    CaH[14C]O2[18O]+   1.705e-20   1.564e-20   -19.768   -19.806    -0.037     (0)  
-   CaH[14C]O[18O]O+   1.705e-20   1.564e-20   -19.768   -19.806    -0.037     (0)  
    CaH[14C][18O]O2+   1.705e-20   1.564e-20   -19.768   -19.806    -0.037     (0)  
+   CaH[14C]O[18O]O+   1.705e-20   1.564e-20   -19.768   -19.806    -0.037     (0)  
    Ca[14C]O2[18O]   2.804e-21   2.809e-21   -20.552   -20.551     0.001     (0)  
+   H[14C][18O]O[18O]-   1.611e-21   1.474e-21   -20.793   -20.832    -0.039     (0)  
    H[14C]O[18O]2-   1.611e-21   1.474e-21   -20.793   -20.832    -0.039     (0)  
    H[14C][18O]2O-   1.611e-21   1.474e-21   -20.793   -20.832    -0.039     (0)  
-   H[14C][18O]O[18O]-   1.611e-21   1.474e-21   -20.793   -20.832    -0.039     (0)  
    [14C]O2[18O]-2   1.438e-21   1.008e-21   -20.842   -20.997    -0.155     (0)  
 [18O](-2)     1.109e-01
    H2[18O]         1.108e-01   1.991e-03    -0.955    -2.701    -1.746     (0)  
    HCO2[18O]-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    HC[18O]O2-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
+   HCO[18O]O-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-[18O](0)      7.116e-17
-   O[18O]          7.102e-17   7.114e-17   -16.149   -16.148     0.001     (0)  
-   [18O]2          7.085e-20   7.097e-20   -19.150   -19.149     0.001     (0)  
+[18O](0)      1.821e-15
+   O[18O]          1.817e-15   1.820e-15   -14.741   -14.740     0.001     (0)  
+   [18O]2          1.813e-18   1.816e-18   -17.742   -17.741     0.001     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
   [13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
-  [13C]H4(g)     -122.37   -125.23   -2.86  [13C]H4
+  [13C]H4(g)     -125.19   -128.05   -2.86  [13C]H4
   [13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
   [13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
   [14C][18O]2(g)  -19.97    -21.47   -1.50  [14C][18O]2
-  [14C]H4(g)     -133.49   -136.35   -2.86  [14C]H4
+  [14C]H4(g)     -136.30   -139.16   -2.86  [14C]H4
   [14C]O2(g)      -14.61    -16.07   -1.47  [14C]O2
   [14C]O[18O](g)  -16.99    -18.77   -1.79  [14C]O[18O]
-  [18O]2(g)       -16.86    -19.15   -2.29  [18O]2
+  [18O]2(g)       -15.45    -17.74   -2.29  [18O]2
   C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
   Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
   Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
@@ -50834,14 +50824,14 @@ O(0)          3.574e-14
   CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
   CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
   Calcite          -0.01     -8.49   -8.48  CaCO3
-  CH4(g)         -120.41   -123.27   -2.86  CH4
+  CH4(g)         -123.23   -126.09   -2.86  CH4
   CO2(g)           -1.53     -3.00   -1.47  CO2
   CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-  H2(g)           -36.17    -39.32   -3.15  H2
+  H2(g)           -36.87    -40.02   -3.15  H2
   H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
   H2O(g)           -1.51     -0.00    1.51  H2O
-  O2(g)           -10.86    -13.75   -2.89  O2
-  O[18O](g)       -13.56    -16.45   -2.89  O[18O]
+  O2(g)            -9.45    -12.34   -2.89  O2
+  O[18O](g)       -12.15    -15.04   -2.89  O[18O]
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -50905,23 +50895,23 @@ Calcite                                     4.21e-02
 
      R(18O)              	 1.99521e-03	        -4.9839  permil    
      R(13C)              	 1.11477e-02	        -2.9035  permil    
-     R(14C)              	 8.48899e-14	         7.2192  pmc       
+     R(14C)              	 8.48905e-14	         7.2193  pmc       
      R(18O) H2O(l)       	 1.99520e-03	        -4.9854  permil    
      R(18O) OH-          	 1.92124e-03	        -41.873  permil    
      R(18O) H3O+         	 2.04134e-03	         18.023  permil    
      R(18O) O2(aq)       	 1.99520e-03	        -4.9854  permil    
      R(13C) CO2(aq)      	 1.10680e-02	        -10.039  permil    
-     R(14C) CO2(aq)      	 8.36783e-14	         7.1162  pmc       
+     R(14C) CO2(aq)      	 8.36789e-14	         7.1162  pmc       
      R(18O) CO2(aq)      	 2.07917e-03	         36.889  permil    
      R(18O) HCO3-        	 1.99520e-03	        -4.9854  permil    
      R(13C) HCO3-        	 1.11642e-02	        -1.4267  permil    
-     R(14C) HCO3-        	 8.51407e-14	         7.2405  pmc       
+     R(14C) HCO3-        	 8.51412e-14	         7.2406  pmc       
      R(18O) CO3-2        	 1.99520e-03	        -4.9854  permil    
      R(13C) CO3-2        	 1.11482e-02	        -2.8598  permil    
-     R(14C) CO3-2        	 8.48965e-14	         7.2198  pmc       
+     R(14C) CO3-2        	 8.48970e-14	         7.2198  pmc       
      R(18O) Calcite      	 2.05265e-03	         23.661  permil    
      R(13C) Calcite      	 1.11864e-02	         0.5511  permil    
-     R(14C) Calcite      	 8.54783e-14	         7.2693  pmc       
+     R(14C) Calcite      	 8.54788e-14	         7.2693  pmc       
 
 --------------------------------Isotope Alphas---------------------------------
 
@@ -50931,12 +50921,12 @@ Calcite                                     4.21e-02
 
 Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
 Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
-Alpha 18O O2(aq)/H2O(l)                           1   -2.2546e-09             0
+Alpha 18O O2(aq)/H2O(l)                           1   -2.2689e-09             0
 Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1   -8.8818e-13             0
+Alpha 18O HCO3-/H2O(l)                            1   -2.4425e-12             0
 Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
 Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1   -1.6509e-09             0
+Alpha 18O CO3-2/H2O(l)                            1   -1.6604e-09             0
 Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
 Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
 Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
@@ -50956,14 +50946,14 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.989      Charge balance
-                                       pe  =  11.029      Adjusted to redox equilibrium
+                                       pe  =  11.446      Adjusted to redox equilibrium
                         Activity of water  =   0.998
                  Ionic strength (mol/kgw)  =   7.138e-03
                        Mass of water (kg)  =   9.971e-01
                  Total alkalinity (eq/kg)  =   4.902e-03
                        Total CO2 (mol/kg)  =   5.840e-03
                          Temperature (°C)  =  25.00
-                  Electrical balance (eq)  =   1.821e-13
+                  Electrical balance (eq)  =   3.125e-13
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
                                Iterations  =   2
                                   Total H  = 1.110126e+02
@@ -50978,24 +50968,24 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
    OH-             1.063e-07   9.713e-08    -6.973    -7.013    -0.039     (0)  
    H2O             5.556e+01   9.980e-01     1.745    -0.001     0.000     18.07
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -122.741  -122.740     0.001     (0)  
+   CH4             0.000e+00   0.000e+00  -126.076  -126.075     0.001     (0)  
 C(4)          5.840e-03
    HCO3-           4.703e-03   4.303e-03    -2.328    -2.366    -0.039     (0)  
    CO2             9.958e-04   9.974e-04    -3.002    -3.001     0.001     (0)  
    CaHCO3+         9.932e-05   9.111e-05    -4.003    -4.040    -0.037     (0)  
-   HCO2[18O]-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    HC[18O]O2-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
+   HCO[18O]O-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
+   HCO2[18O]-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    CaCO3           5.461e-06   5.470e-06    -5.263    -5.262     0.001     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CO3-2           2.801e-06   1.962e-06    -5.553    -5.707    -0.155     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
+   HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HCO[18O]2-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HC[18O]2O-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
-   HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    CO2[18O]-2      1.677e-08   1.175e-08    -7.776    -7.930    -0.155     (0)  
 Ca            2.451e-03
    Ca+2            2.345e-03   1.659e-03    -2.630    -2.780    -0.150     (0)  
@@ -51003,50 +50993,50 @@ Ca            2.451e-03
    CaCO3           5.461e-06   5.470e-06    -5.263    -5.262     0.001     (0)  
    CaH[13C]O3+     1.109e-06   1.017e-06    -5.955    -5.993    -0.037     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    Ca[13C]O3       6.088e-08   6.098e-08    -7.216    -7.215     0.001     (0)  
    CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-H(0)          1.311e-39
-   H2              6.555e-40   6.565e-40   -39.183   -39.183     0.001     (0)  
-O(0)          1.931e-14
-   O2              9.616e-15   9.632e-15   -14.017   -14.016     0.001     (0)  
-   O[18O]          3.837e-17   3.843e-17   -16.416   -16.415     0.001     (0)  
+H(0)          0.000e+00
+   H2              0.000e+00   0.000e+00   -40.017   -40.017     0.001     (0)  
+O(0)          8.982e-13
+   O2              4.473e-13   4.480e-13   -12.349   -12.349     0.001     (0)  
+   O[18O]          1.785e-15   1.788e-15   -14.748   -14.748     0.001     (0)  
 [13C](-4)     0.000e+00
-   [13C]H4         0.000e+00   0.000e+00  -124.697  -124.696     0.001     (0)  
+   [13C]H4         0.000e+00   0.000e+00  -128.032  -128.031     0.001     (0)  
 [13C](4)      6.510e-05
    H[13C]O3-       5.251e-05   4.804e-05    -4.280    -4.318    -0.039     (0)  
    [13C]O2         1.102e-05   1.104e-05    -4.958    -4.957     0.001     (0)  
    CaH[13C]O3+     1.109e-06   1.017e-06    -5.955    -5.993    -0.037     (0)  
-   H[13C]O2[18O]-   1.048e-07   9.585e-08    -6.980    -7.018    -0.039     (0)  
-   H[13C]O[18O]O-   1.048e-07   9.585e-08    -6.980    -7.018    -0.039     (0)  
    H[13C][18O]O2-   1.048e-07   9.585e-08    -6.980    -7.018    -0.039     (0)  
+   H[13C]O[18O]O-   1.048e-07   9.585e-08    -6.980    -7.018    -0.039     (0)  
+   H[13C]O2[18O]-   1.048e-07   9.585e-08    -6.980    -7.018    -0.039     (0)  
    Ca[13C]O3       6.088e-08   6.098e-08    -7.216    -7.215     0.001     (0)  
    [13C]O[18O]     4.583e-08   4.591e-08    -7.339    -7.338     0.001     (0)  
    [13C]O3-2       3.123e-08   2.188e-08    -7.505    -7.660    -0.155     (0)  
+   CaH[13C][18O]O2+   2.212e-09   2.030e-09    -8.655    -8.693    -0.037     (0)  
    CaH[13C]O2[18O]+   2.212e-09   2.030e-09    -8.655    -8.693    -0.037     (0)  
    CaH[13C]O[18O]O+   2.212e-09   2.030e-09    -8.655    -8.693    -0.037     (0)  
-   CaH[13C][18O]O2+   2.212e-09   2.030e-09    -8.655    -8.693    -0.037     (0)  
    Ca[13C]O2[18O]   3.644e-10   3.650e-10    -9.438    -9.438     0.001     (0)  
-   H[13C]O[18O]2-   2.090e-10   1.912e-10    -9.680    -9.718    -0.039     (0)  
-   H[13C][18O]2O-   2.090e-10   1.912e-10    -9.680    -9.718    -0.039     (0)  
    H[13C][18O]O[18O]-   2.090e-10   1.912e-10    -9.680    -9.718    -0.039     (0)  
+   H[13C][18O]2O-   2.090e-10   1.912e-10    -9.680    -9.718    -0.039     (0)  
+   H[13C]O[18O]2-   2.090e-10   1.912e-10    -9.680    -9.718    -0.039     (0)  
    [13C]O2[18O]-2   1.869e-10   1.309e-10    -9.728    -9.883    -0.155     (0)  
 [14C](-4)     0.000e+00
-   [14C]H4         0.000e+00   0.000e+00  -135.818  -135.817     0.001     (0)  
+   [14C]H4         0.000e+00   0.000e+00  -139.153  -139.153     0.001     (0)  
 [14C](4)      4.957e-16
    H[14C]O3-       4.005e-16   3.664e-16   -15.397   -15.436    -0.039     (0)  
-   [14C]O2         8.333e-17   8.346e-17   -16.079   -16.079     0.001     (0)  
+   [14C]O2         8.333e-17   8.346e-17   -16.079   -16.078     0.001     (0)  
    CaH[14C]O3+     8.456e-18   7.757e-18   -17.073   -17.110    -0.037     (0)  
-   H[14C]O2[18O]-   7.990e-19   7.310e-19   -18.097   -18.136    -0.039     (0)  
-   H[14C]O[18O]O-   7.990e-19   7.310e-19   -18.097   -18.136    -0.039     (0)  
    H[14C][18O]O2-   7.990e-19   7.310e-19   -18.097   -18.136    -0.039     (0)  
+   H[14C]O[18O]O-   7.990e-19   7.310e-19   -18.097   -18.136    -0.039     (0)  
+   H[14C]O2[18O]-   7.990e-19   7.310e-19   -18.097   -18.136    -0.039     (0)  
    Ca[14C]O3       4.636e-19   4.643e-19   -18.334   -18.333     0.001     (0)  
    [14C]O[18O]     3.465e-19   3.471e-19   -18.460   -18.460     0.001     (0)  
    [14C]O3-2       2.378e-19   1.666e-19   -18.624   -18.778    -0.155     (0)  
    CaH[14C]O2[18O]+   1.687e-20   1.548e-20   -19.773   -19.810    -0.037     (0)  
-   CaH[14C]O[18O]O+   1.687e-20   1.548e-20   -19.773   -19.810    -0.037     (0)  
    CaH[14C][18O]O2+   1.687e-20   1.548e-20   -19.773   -19.810    -0.037     (0)  
+   CaH[14C]O[18O]O+   1.687e-20   1.548e-20   -19.773   -19.810    -0.037     (0)  
    Ca[14C]O2[18O]   2.775e-21   2.779e-21   -20.557   -20.556     0.001     (0)  
    H[14C]O[18O]2-   1.594e-21   1.458e-21   -20.797   -20.836    -0.039     (0)  
    H[14C][18O]2O-   1.594e-21   1.458e-21   -20.797   -20.836    -0.039     (0)  
@@ -51055,29 +51045,29 @@ O(0)          1.931e-14
 [18O](-2)     1.109e-01
    H2[18O]         1.108e-01   1.991e-03    -0.955    -2.701    -1.746     (0)  
    HCO2[18O]-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    HC[18O]O2-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
+   HCO[18O]O-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-[18O](0)      3.845e-17
-   O[18O]          3.837e-17   3.843e-17   -16.416   -16.415     0.001     (0)  
-   [18O]2          3.828e-20   3.834e-20   -19.417   -19.416     0.001     (0)  
+   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+[18O](0)      1.788e-15
+   O[18O]          1.785e-15   1.788e-15   -14.748   -14.748     0.001     (0)  
+   [18O]2          1.781e-18   1.784e-18   -17.749   -17.749     0.001     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
   [13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
-  [13C]H4(g)     -121.84   -124.70   -2.86  [13C]H4
+  [13C]H4(g)     -125.17   -128.03   -2.86  [13C]H4
   [13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
   [13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
   [14C][18O]2(g)  -19.97    -21.48   -1.50  [14C][18O]2
-  [14C]H4(g)     -132.96   -135.82   -2.86  [14C]H4
+  [14C]H4(g)     -136.29   -139.15   -2.86  [14C]H4
   [14C]O2(g)      -14.61    -16.08   -1.47  [14C]O2
   [14C]O[18O](g)  -16.99    -18.78   -1.79  [14C]O[18O]
-  [18O]2(g)       -17.13    -19.42   -2.29  [18O]2
+  [18O]2(g)       -15.46    -17.75   -2.29  [18O]2
   C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
   Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
   Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
@@ -51091,14 +51081,14 @@ O(0)          1.931e-14
   CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
   CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
   Calcite          -0.01     -8.49   -8.48  CaCO3
-  CH4(g)         -119.88   -122.74   -2.86  CH4
+  CH4(g)         -123.22   -126.08   -2.86  CH4
   CO2(g)           -1.53     -3.00   -1.47  CO2
   CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-  H2(g)           -36.03    -39.18   -3.15  H2
+  H2(g)           -36.87    -40.02   -3.15  H2
   H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
   H2O(g)           -1.51     -0.00    1.51  H2O
-  O2(g)           -11.12    -14.02   -2.89  O2
-  O[18O](g)       -13.82    -16.72   -2.89  O[18O]
+  O2(g)            -9.46    -12.35   -2.89  O2
+  O[18O](g)       -12.16    -15.05   -2.89  O[18O]
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -51162,23 +51152,23 @@ Calcite                                     4.26e-02
 
      R(18O)              	 1.99521e-03	        -4.9838  permil    
      R(13C)              	 1.11479e-02	        -2.8878  permil    
-     R(14C)              	 8.40130e-14	         7.1446  pmc       
+     R(14C)              	 8.40136e-14	         7.1447  pmc       
      R(18O) H2O(l)       	 1.99520e-03	        -4.9853  permil    
      R(18O) OH-          	 1.92124e-03	        -41.873  permil    
      R(18O) H3O+         	 2.04134e-03	         18.023  permil    
      R(18O) O2(aq)       	 1.99520e-03	        -4.9853  permil    
      R(13C) CO2(aq)      	 1.10681e-02	        -10.024  permil    
-     R(14C) CO2(aq)      	 8.28140e-14	         7.0427  pmc       
+     R(14C) CO2(aq)      	 8.28145e-14	         7.0427  pmc       
      R(18O) CO2(aq)      	 2.07917e-03	         36.889  permil    
      R(18O) HCO3-        	 1.99520e-03	        -4.9853  permil    
      R(13C) HCO3-        	 1.11644e-02	        -1.4111  permil    
-     R(14C) HCO3-        	 8.42612e-14	         7.1658  pmc       
+     R(14C) HCO3-        	 8.42617e-14	         7.1658  pmc       
      R(18O) CO3-2        	 1.99520e-03	        -4.9853  permil    
      R(13C) CO3-2        	 1.11484e-02	        -2.8441  permil    
-     R(14C) CO3-2        	 8.40195e-14	         7.1452  pmc       
+     R(14C) CO3-2        	 8.40201e-14	         7.1452  pmc       
      R(18O) Calcite      	 2.05265e-03	         23.661  permil    
      R(13C) Calcite      	 1.11865e-02	         0.5668  permil    
-     R(14C) Calcite      	 8.45953e-14	         7.1942  pmc       
+     R(14C) Calcite      	 8.45958e-14	         7.1942  pmc       
 
 --------------------------------Isotope Alphas---------------------------------
 
@@ -51188,12 +51178,12 @@ Calcite                                     4.26e-02
 
 Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
 Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
-Alpha 18O O2(aq)/H2O(l)                           1   -2.2206e-09             0
+Alpha 18O O2(aq)/H2O(l)                           1   -2.2684e-09             0
 Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1   -7.2164e-12             0
+Alpha 18O HCO3-/H2O(l)                            1   -2.2204e-12             0
 Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
 Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1   -1.6671e-09             0
+Alpha 18O CO3-2/H2O(l)                            1     -1.61e-09             0
 Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
 Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
 Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
@@ -51213,14 +51203,14 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.989      Charge balance
-                                       pe  =  11.142      Adjusted to redox equilibrium
+                                       pe  =  11.449      Adjusted to redox equilibrium
                         Activity of water  =   0.998
                  Ionic strength (mol/kgw)  =   7.138e-03
                        Mass of water (kg)  =   9.971e-01
                  Total alkalinity (eq/kg)  =   4.902e-03
                        Total CO2 (mol/kg)  =   5.840e-03
                          Temperature (°C)  =  25.00
-                  Electrical balance (eq)  =   1.821e-13
+                  Electrical balance (eq)  =   3.125e-13
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
                                Iterations  =   2
                                   Total H  = 1.110126e+02
@@ -51235,13 +51225,13 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
    OH-             1.063e-07   9.713e-08    -6.973    -7.013    -0.039     (0)  
    H2O             5.556e+01   9.980e-01     1.745    -0.001     0.000     18.07
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -123.649  -123.649     0.001     (0)  
+   CH4             0.000e+00   0.000e+00  -126.103  -126.103     0.001     (0)  
 C(4)          5.840e-03
    HCO3-           4.703e-03   4.303e-03    -2.328    -2.366    -0.039     (0)  
    CO2             9.958e-04   9.974e-04    -3.002    -3.001     0.001     (0)  
    CaHCO3+         9.932e-05   9.111e-05    -4.003    -4.040    -0.037     (0)  
-   HCO2[18O]-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    HCO[18O]O-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
+   HCO2[18O]-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    HC[18O]O2-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    CaCO3           5.461e-06   5.470e-06    -5.263    -5.262     0.001     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
@@ -51250,9 +51240,9 @@ C(4)          5.840e-03
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
+   HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HCO[18O]2-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HC[18O]2O-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
-   HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    CO2[18O]-2      1.677e-08   1.175e-08    -7.776    -7.930    -0.155     (0)  
 Ca            2.451e-03
    Ca+2            2.345e-03   1.659e-03    -2.630    -2.780    -0.150     (0)  
@@ -51260,23 +51250,23 @@ Ca            2.451e-03
    CaCO3           5.461e-06   5.470e-06    -5.263    -5.262     0.001     (0)  
    CaH[13C]O3+     1.109e-06   1.017e-06    -5.955    -5.993    -0.037     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    Ca[13C]O3       6.088e-08   6.098e-08    -7.216    -7.215     0.001     (0)  
    CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-H(0)          7.770e-40
-   H2              3.885e-40   3.891e-40   -39.411   -39.410     0.001     (0)  
-O(0)          5.497e-14
-   O2              2.738e-14   2.742e-14   -13.563   -13.562     0.001     (0)  
-   O[18O]          1.092e-16   1.094e-16   -15.962   -15.961     0.001     (0)  
+H(0)          0.000e+00
+   H2              0.000e+00   0.000e+00   -40.024   -40.023     0.001     (0)  
+O(0)          9.269e-13
+   O2              4.616e-13   4.624e-13   -12.336   -12.335     0.001     (0)  
+   O[18O]          1.842e-15   1.845e-15   -14.735   -14.734     0.001     (0)  
 [13C](-4)     0.000e+00
-   [13C]H4         0.000e+00   0.000e+00  -125.605  -125.605     0.001     (0)  
+   [13C]H4         0.000e+00   0.000e+00  -128.059  -128.059     0.001     (0)  
 [13C](4)      6.510e-05
    H[13C]O3-       5.251e-05   4.804e-05    -4.280    -4.318    -0.039     (0)  
    [13C]O2         1.102e-05   1.104e-05    -4.958    -4.957     0.001     (0)  
    CaH[13C]O3+     1.109e-06   1.017e-06    -5.955    -5.993    -0.037     (0)  
-   H[13C]O2[18O]-   1.048e-07   9.585e-08    -6.980    -7.018    -0.039     (0)  
    H[13C]O[18O]O-   1.048e-07   9.585e-08    -6.980    -7.018    -0.039     (0)  
+   H[13C]O2[18O]-   1.048e-07   9.585e-08    -6.980    -7.018    -0.039     (0)  
    H[13C][18O]O2-   1.048e-07   9.585e-08    -6.980    -7.018    -0.039     (0)  
    Ca[13C]O3       6.088e-08   6.098e-08    -7.216    -7.215     0.001     (0)  
    [13C]O[18O]     4.583e-08   4.591e-08    -7.339    -7.338     0.001     (0)  
@@ -51285,56 +51275,56 @@ O(0)          5.497e-14
    CaH[13C]O[18O]O+   2.212e-09   2.030e-09    -8.655    -8.693    -0.037     (0)  
    CaH[13C][18O]O2+   2.212e-09   2.030e-09    -8.655    -8.693    -0.037     (0)  
    Ca[13C]O2[18O]   3.644e-10   3.650e-10    -9.438    -9.438     0.001     (0)  
-   H[13C]O[18O]2-   2.090e-10   1.912e-10    -9.680    -9.718    -0.039     (0)  
-   H[13C][18O]2O-   2.090e-10   1.912e-10    -9.680    -9.718    -0.039     (0)  
    H[13C][18O]O[18O]-   2.090e-10   1.912e-10    -9.680    -9.718    -0.039     (0)  
+   H[13C][18O]2O-   2.090e-10   1.912e-10    -9.680    -9.718    -0.039     (0)  
+   H[13C]O[18O]2-   2.090e-10   1.912e-10    -9.680    -9.718    -0.039     (0)  
    [13C]O2[18O]-2   1.869e-10   1.309e-10    -9.728    -9.883    -0.155     (0)  
 [14C](-4)     0.000e+00
-   [14C]H4         0.000e+00   0.000e+00  -136.731  -136.731     0.001     (0)  
+   [14C]H4         0.000e+00   0.000e+00  -139.185  -139.185     0.001     (0)  
 [14C](4)      4.906e-16
    H[14C]O3-       3.963e-16   3.626e-16   -15.402   -15.441    -0.039     (0)  
    [14C]O2         8.247e-17   8.260e-17   -16.084   -16.083     0.001     (0)  
    CaH[14C]O3+     8.369e-18   7.677e-18   -17.077   -17.115    -0.037     (0)  
-   H[14C]O2[18O]-   7.907e-19   7.234e-19   -18.102   -18.141    -0.039     (0)  
-   H[14C]O[18O]O-   7.907e-19   7.234e-19   -18.102   -18.141    -0.039     (0)  
    H[14C][18O]O2-   7.907e-19   7.234e-19   -18.102   -18.141    -0.039     (0)  
-   Ca[14C]O3       4.588e-19   4.595e-19   -18.338   -18.338     0.001     (0)  
+   H[14C]O[18O]O-   7.907e-19   7.234e-19   -18.102   -18.141    -0.039     (0)  
+   H[14C]O2[18O]-   7.907e-19   7.234e-19   -18.102   -18.141    -0.039     (0)  
+   Ca[14C]O3       4.588e-19   4.596e-19   -18.338   -18.338     0.001     (0)  
    [14C]O[18O]     3.429e-19   3.435e-19   -18.465   -18.464     0.001     (0)  
    [14C]O3-2       2.354e-19   1.649e-19   -18.628   -18.783    -0.155     (0)  
    CaH[14C]O2[18O]+   1.670e-20   1.532e-20   -19.777   -19.815    -0.037     (0)  
-   CaH[14C]O[18O]O+   1.670e-20   1.532e-20   -19.777   -19.815    -0.037     (0)  
    CaH[14C][18O]O2+   1.670e-20   1.532e-20   -19.777   -19.815    -0.037     (0)  
+   CaH[14C]O[18O]O+   1.670e-20   1.532e-20   -19.777   -19.815    -0.037     (0)  
    Ca[14C]O2[18O]   2.746e-21   2.751e-21   -20.561   -20.561     0.001     (0)  
-   H[14C]O[18O]2-   1.578e-21   1.443e-21   -20.802   -20.841    -0.039     (0)  
    H[14C][18O]2O-   1.578e-21   1.443e-21   -20.802   -20.841    -0.039     (0)  
    H[14C][18O]O[18O]-   1.578e-21   1.443e-21   -20.802   -20.841    -0.039     (0)  
+   H[14C]O[18O]2-   1.578e-21   1.443e-21   -20.802   -20.841    -0.039     (0)  
    [14C]O2[18O]-2   1.409e-21   9.869e-22   -20.851   -21.006    -0.155     (0)  
 [18O](-2)     1.109e-01
    H2[18O]         1.108e-01   1.991e-03    -0.955    -2.701    -1.746     (0)  
    HCO2[18O]-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    HC[18O]O2-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
+   HCO[18O]O-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-[18O](0)      1.095e-16
-   O[18O]          1.092e-16   1.094e-16   -15.962   -15.961     0.001     (0)  
-   [18O]2          1.090e-19   1.092e-19   -18.963   -18.962     0.001     (0)  
+[18O](0)      1.846e-15
+   O[18O]          1.842e-15   1.845e-15   -14.735   -14.734     0.001     (0)  
+   [18O]2          1.838e-18   1.841e-18   -17.736   -17.735     0.001     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
   [13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
-  [13C]H4(g)     -122.74   -125.60   -2.86  [13C]H4
+  [13C]H4(g)     -125.20   -128.06   -2.86  [13C]H4
   [13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
   [13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
   [14C][18O]2(g)  -19.98    -21.48   -1.50  [14C][18O]2
-  [14C]H4(g)     -133.87   -136.73   -2.86  [14C]H4
+  [14C]H4(g)     -136.32   -139.18   -2.86  [14C]H4
   [14C]O2(g)      -14.61    -16.08   -1.47  [14C]O2
   [14C]O[18O](g)  -17.00    -18.78   -1.79  [14C]O[18O]
-  [18O]2(g)       -16.67    -18.96   -2.29  [18O]2
+  [18O]2(g)       -15.44    -17.74   -2.29  [18O]2
   C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
   Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
   Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
@@ -51348,14 +51338,14 @@ O(0)          5.497e-14
   CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
   CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
   Calcite          -0.01     -8.49   -8.48  CaCO3
-  CH4(g)         -120.79   -123.65   -2.86  CH4
+  CH4(g)         -123.24   -126.10   -2.86  CH4
   CO2(g)           -1.53     -3.00   -1.47  CO2
   CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-  H2(g)           -36.26    -39.41   -3.15  H2
+  H2(g)           -36.87    -40.02   -3.15  H2
   H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
   H2O(g)           -1.51     -0.00    1.51  H2O
-  O2(g)           -10.67    -13.56   -2.89  O2
-  O[18O](g)       -13.37    -16.26   -2.89  O[18O]
+  O2(g)            -9.44    -12.33   -2.89  O2
+  O[18O](g)       -12.14    -15.04   -2.89  O[18O]
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -51419,23 +51409,23 @@ Calcite                                     4.31e-02
 
      R(18O)              	 1.99521e-03	        -4.9836  permil    
      R(13C)              	 1.11481e-02	        -2.8725  permil    
-     R(14C)              	 8.31541e-14	         7.0716  pmc       
+     R(14C)              	 8.31546e-14	         7.0716  pmc       
      R(18O) H2O(l)       	 1.99520e-03	        -4.9851  permil    
      R(18O) OH-          	 1.92124e-03	        -41.873  permil    
      R(18O) H3O+         	 2.04134e-03	         18.023  permil    
      R(18O) O2(aq)       	 1.99520e-03	        -4.9851  permil    
      R(13C) CO2(aq)      	 1.10683e-02	        -10.009  permil    
-     R(14C) CO2(aq)      	 8.19673e-14	         6.9707  pmc       
+     R(14C) CO2(aq)      	 8.19678e-14	         6.9707  pmc       
      R(18O) CO2(aq)      	 2.07917e-03	         36.889  permil    
      R(18O) HCO3-        	 1.99520e-03	        -4.9851  permil    
      R(13C) HCO3-        	 1.11646e-02	        -1.3957  permil    
-     R(14C) HCO3-        	 8.33997e-14	         7.0925  pmc       
+     R(14C) HCO3-        	 8.34002e-14	         7.0925  pmc       
      R(18O) CO3-2        	 1.99520e-03	        -4.9851  permil    
      R(13C) CO3-2        	 1.11486e-02	        -2.8288  permil    
-     R(14C) CO3-2        	 8.31605e-14	         7.0721  pmc       
+     R(14C) CO3-2        	 8.31610e-14	         7.0722  pmc       
      R(18O) Calcite      	 2.05265e-03	         23.661  permil    
      R(13C) Calcite      	 1.11867e-02	        0.58218  permil    
-     R(14C) Calcite      	 8.37304e-14	         7.1206  pmc       
+     R(14C) Calcite      	 8.37309e-14	         7.1207  pmc       
 
 --------------------------------Isotope Alphas---------------------------------
 
@@ -51445,12 +51435,12 @@ Calcite                                     4.31e-02
 
 Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
 Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
-Alpha 18O O2(aq)/H2O(l)                           1   -2.2582e-09             0
+Alpha 18O O2(aq)/H2O(l)                           1   -2.2721e-09             0
 Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1             0             0
+Alpha 18O HCO3-/H2O(l)                            1   -2.2204e-12             0
 Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
 Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1   -1.7061e-09             0
+Alpha 18O CO3-2/H2O(l)                            1   -1.6482e-09             0
 Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
 Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
 Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
@@ -51470,14 +51460,14 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.989      Charge balance
-                                       pe  =  11.171      Adjusted to redox equilibrium
+                                       pe  =  11.454      Adjusted to redox equilibrium
                         Activity of water  =   0.998
                  Ionic strength (mol/kgw)  =   7.138e-03
                        Mass of water (kg)  =   9.971e-01
                  Total alkalinity (eq/kg)  =   4.902e-03
                        Total CO2 (mol/kg)  =   5.840e-03
                          Temperature (°C)  =  25.00
-                  Electrical balance (eq)  =   1.821e-13
+                  Electrical balance (eq)  =   3.125e-13
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
                                Iterations  =   2
                                   Total H  = 1.110126e+02
@@ -51492,24 +51482,24 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
    OH-             1.063e-07   9.713e-08    -6.973    -7.013    -0.039     (0)  
    H2O             5.556e+01   9.980e-01     1.745    -0.001     0.000     18.07
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -123.876  -123.876     0.001     (0)  
+   CH4             0.000e+00   0.000e+00  -126.144  -126.144     0.001     (0)  
 C(4)          5.840e-03
    HCO3-           4.703e-03   4.303e-03    -2.328    -2.366    -0.039     (0)  
    CO2             9.958e-04   9.974e-04    -3.002    -3.001     0.001     (0)  
    CaHCO3+         9.932e-05   9.111e-05    -4.003    -4.040    -0.037     (0)  
    HCO2[18O]-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    HC[18O]O2-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
+   HCO[18O]O-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    CaCO3           5.461e-06   5.470e-06    -5.263    -5.262     0.001     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CO3-2           2.801e-06   1.962e-06    -5.553    -5.707    -0.155     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
+   HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HCO[18O]2-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HC[18O]2O-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
-   HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    CO2[18O]-2      1.677e-08   1.175e-08    -7.776    -7.930    -0.155     (0)  
 Ca            2.451e-03
    Ca+2            2.345e-03   1.659e-03    -2.630    -2.780    -0.150     (0)  
@@ -51517,81 +51507,81 @@ Ca            2.451e-03
    CaCO3           5.461e-06   5.470e-06    -5.263    -5.262     0.001     (0)  
    CaH[13C]O3+     1.109e-06   1.017e-06    -5.955    -5.993    -0.037     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    Ca[13C]O3       6.088e-08   6.098e-08    -7.216    -7.215     0.001     (0)  
    CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-H(0)          6.818e-40
-   H2              3.409e-40   3.415e-40   -39.467   -39.467     0.001     (0)  
-O(0)          7.138e-14
-   O2              3.555e-14   3.561e-14   -13.449   -13.448     0.001     (0)  
-   O[18O]          1.419e-16   1.421e-16   -15.848   -15.847     0.001     (0)  
+H(0)          0.000e+00
+   H2              0.000e+00   0.000e+00   -40.034   -40.034     0.001     (0)  
+O(0)          9.718e-13
+   O2              4.840e-13   4.848e-13   -12.315   -12.314     0.001     (0)  
+   O[18O]          1.931e-15   1.934e-15   -14.714   -14.713     0.001     (0)  
 [13C](-4)     0.000e+00
-   [13C]H4         0.000e+00   0.000e+00  -125.832  -125.832     0.001     (0)  
+   [13C]H4         0.000e+00   0.000e+00  -128.100  -128.100     0.001     (0)  
 [13C](4)      6.510e-05
    H[13C]O3-       5.251e-05   4.804e-05    -4.280    -4.318    -0.039     (0)  
    [13C]O2         1.102e-05   1.104e-05    -4.958    -4.957     0.001     (0)  
    CaH[13C]O3+     1.109e-06   1.017e-06    -5.955    -5.993    -0.037     (0)  
    H[13C]O2[18O]-   1.048e-07   9.585e-08    -6.980    -7.018    -0.039     (0)  
-   H[13C]O[18O]O-   1.048e-07   9.585e-08    -6.980    -7.018    -0.039     (0)  
    H[13C][18O]O2-   1.048e-07   9.585e-08    -6.980    -7.018    -0.039     (0)  
+   H[13C]O[18O]O-   1.048e-07   9.585e-08    -6.980    -7.018    -0.039     (0)  
    Ca[13C]O3       6.088e-08   6.098e-08    -7.216    -7.215     0.001     (0)  
    [13C]O[18O]     4.583e-08   4.591e-08    -7.339    -7.338     0.001     (0)  
    [13C]O3-2       3.123e-08   2.188e-08    -7.505    -7.660    -0.155     (0)  
-   CaH[13C]O2[18O]+   2.212e-09   2.030e-09    -8.655    -8.693    -0.037     (0)  
    CaH[13C]O[18O]O+   2.212e-09   2.030e-09    -8.655    -8.693    -0.037     (0)  
    CaH[13C][18O]O2+   2.212e-09   2.030e-09    -8.655    -8.693    -0.037     (0)  
+   CaH[13C]O2[18O]+   2.212e-09   2.030e-09    -8.655    -8.693    -0.037     (0)  
    Ca[13C]O2[18O]   3.644e-10   3.650e-10    -9.438    -9.438     0.001     (0)  
-   H[13C]O[18O]2-   2.090e-10   1.912e-10    -9.680    -9.718    -0.039     (0)  
-   H[13C][18O]2O-   2.090e-10   1.912e-10    -9.680    -9.718    -0.039     (0)  
    H[13C][18O]O[18O]-   2.090e-10   1.912e-10    -9.680    -9.718    -0.039     (0)  
+   H[13C][18O]2O-   2.090e-10   1.912e-10    -9.680    -9.718    -0.039     (0)  
+   H[13C]O[18O]2-   2.090e-10   1.912e-10    -9.680    -9.718    -0.039     (0)  
    [13C]O2[18O]-2   1.869e-10   1.309e-10    -9.728    -9.883    -0.155     (0)  
 [14C](-4)     0.000e+00
-   [14C]H4         0.000e+00   0.000e+00  -136.963  -136.962     0.001     (0)  
+   [14C]H4         0.000e+00   0.000e+00  -139.231  -139.230     0.001     (0)  
 [14C](4)      4.856e-16
    H[14C]O3-       3.923e-16   3.589e-16   -15.406   -15.445    -0.039     (0)  
    [14C]O2         8.162e-17   8.176e-17   -16.088   -16.087     0.001     (0)  
-   CaH[14C]O3+     8.283e-18   7.599e-18   -17.082   -17.119    -0.037     (0)  
-   H[14C]O2[18O]-   7.827e-19   7.160e-19   -18.106   -18.145    -0.039     (0)  
-   H[14C]O[18O]O-   7.827e-19   7.160e-19   -18.106   -18.145    -0.039     (0)  
+   CaH[14C]O3+     8.284e-18   7.599e-18   -17.082   -17.119    -0.037     (0)  
    H[14C][18O]O2-   7.827e-19   7.160e-19   -18.106   -18.145    -0.039     (0)  
-   Ca[14C]O3       4.541e-19   4.548e-19   -18.343   -18.342     0.001     (0)  
+   H[14C]O[18O]O-   7.827e-19   7.160e-19   -18.106   -18.145    -0.039     (0)  
+   H[14C]O2[18O]-   7.827e-19   7.160e-19   -18.106   -18.145    -0.039     (0)  
+   Ca[14C]O3       4.541e-19   4.549e-19   -18.343   -18.342     0.001     (0)  
    [14C]O[18O]     3.394e-19   3.400e-19   -18.469   -18.469     0.001     (0)  
    [14C]O3-2       2.329e-19   1.632e-19   -18.633   -18.787    -0.155     (0)  
    CaH[14C]O2[18O]+   1.653e-20   1.516e-20   -19.782   -19.819    -0.037     (0)  
-   CaH[14C]O[18O]O+   1.653e-20   1.516e-20   -19.782   -19.819    -0.037     (0)  
    CaH[14C][18O]O2+   1.653e-20   1.516e-20   -19.782   -19.819    -0.037     (0)  
+   CaH[14C]O[18O]O+   1.653e-20   1.516e-20   -19.782   -19.819    -0.037     (0)  
    Ca[14C]O2[18O]   2.718e-21   2.723e-21   -20.566   -20.565     0.001     (0)  
+   H[14C][18O]O[18O]-   1.562e-21   1.429e-21   -20.806   -20.845    -0.039     (0)  
    H[14C]O[18O]2-   1.562e-21   1.429e-21   -20.806   -20.845    -0.039     (0)  
    H[14C][18O]2O-   1.562e-21   1.429e-21   -20.806   -20.845    -0.039     (0)  
-   H[14C][18O]O[18O]-   1.562e-21   1.429e-21   -20.806   -20.845    -0.039     (0)  
    [14C]O2[18O]-2   1.394e-21   9.768e-22   -20.856   -21.010    -0.155     (0)  
 [18O](-2)     1.109e-01
    H2[18O]         1.108e-01   1.991e-03    -0.955    -2.701    -1.746     (0)  
    HCO2[18O]-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    HC[18O]O2-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
+   HCO[18O]O-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-[18O](0)      1.421e-16
-   O[18O]          1.419e-16   1.421e-16   -15.848   -15.847     0.001     (0)  
-   [18O]2          1.415e-19   1.417e-19   -18.849   -18.848     0.001     (0)  
+   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+[18O](0)      1.935e-15
+   O[18O]          1.931e-15   1.934e-15   -14.714   -14.713     0.001     (0)  
+   [18O]2          1.927e-18   1.930e-18   -17.715   -17.714     0.001     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
   [13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
-  [13C]H4(g)     -122.97   -125.83   -2.86  [13C]H4
+  [13C]H4(g)     -125.24   -128.10   -2.86  [13C]H4
   [13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
   [13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
   [14C][18O]2(g)  -19.98    -21.49   -1.50  [14C][18O]2
-  [14C]H4(g)     -134.10   -136.96   -2.86  [14C]H4
+  [14C]H4(g)     -136.37   -139.23   -2.86  [14C]H4
   [14C]O2(g)      -14.62    -16.09   -1.47  [14C]O2
   [14C]O[18O](g)  -17.00    -18.79   -1.79  [14C]O[18O]
-  [18O]2(g)       -16.56    -18.85   -2.29  [18O]2
+  [18O]2(g)       -15.42    -17.71   -2.29  [18O]2
   C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
   Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
   Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
@@ -51605,14 +51595,14 @@ O(0)          7.138e-14
   CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
   CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
   Calcite          -0.01     -8.49   -8.48  CaCO3
-  CH4(g)         -121.02   -123.88   -2.86  CH4
+  CH4(g)         -123.28   -126.14   -2.86  CH4
   CO2(g)           -1.53     -3.00   -1.47  CO2
   CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-  H2(g)           -36.32    -39.47   -3.15  H2
+  H2(g)           -36.88    -40.03   -3.15  H2
   H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
   H2O(g)           -1.51     -0.00    1.51  H2O
-  O2(g)           -10.56    -13.45   -2.89  O2
-  O[18O](g)       -13.26    -16.15   -2.89  O[18O]
+  O2(g)            -9.42    -12.31   -2.89  O2
+  O[18O](g)       -12.12    -15.01   -2.89  O[18O]
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -51667,7 +51657,7 @@ Calcite                                     4.36e-02
                        Ca[13C][18O]3(s)     4.14e-12     4.76e-14     9.51e-11
                            Ca[14C]O3(s)     3.55e-15     4.87e-18     8.15e-14
                       Ca[14C]O2[18O](s)     2.18e-17     3.00e-20     5.02e-16
-                      Ca[14C]O[18O]2(s)     4.48e-20     6.16e-23     1.03e-18
+                      Ca[14C]O[18O]2(s)     4.49e-20     6.16e-23     1.03e-18
                        Ca[14C][18O]3(s)     3.07e-23     4.21e-26     7.05e-22
 
 --------------------------------Isotope Ratios---------------------------------
@@ -51676,23 +51666,23 @@ Calcite                                     4.36e-02
 
      R(18O)              	 1.99521e-03	        -4.9835  permil    
      R(13C)              	 1.11483e-02	        -2.8575  permil    
-     R(14C)              	 8.23125e-14	              7  pmc       
+     R(14C)              	 8.23130e-14	         7.0001  pmc       
      R(18O) H2O(l)       	 1.99520e-03	         -4.985  permil    
      R(18O) OH-          	 1.92124e-03	        -41.873  permil    
      R(18O) H3O+         	 2.04134e-03	         18.023  permil    
      R(18O) O2(aq)       	 1.99520e-03	         -4.985  permil    
      R(13C) CO2(aq)      	 1.10685e-02	        -9.9936  permil    
-     R(14C) CO2(aq)      	 8.11377e-14	         6.9001  pmc       
+     R(14C) CO2(aq)      	 8.11382e-14	         6.9002  pmc       
      R(18O) CO2(aq)      	 2.07917e-03	         36.889  permil    
      R(18O) HCO3-        	 1.99520e-03	         -4.985  permil    
      R(13C) HCO3-        	 1.11648e-02	        -1.3807  permil    
-     R(14C) HCO3-        	 8.25556e-14	         7.0207  pmc       
+     R(14C) HCO3-        	 8.25562e-14	         7.0208  pmc       
      R(18O) CO3-2        	 1.99520e-03	         -4.985  permil    
      R(13C) CO3-2        	 1.11487e-02	        -2.8138  permil    
-     R(14C) CO3-2        	 8.23189e-14	         7.0006  pmc       
+     R(14C) CO3-2        	 8.23194e-14	         7.0006  pmc       
      R(18O) Calcite      	 2.05265e-03	         23.662  permil    
      R(13C) Calcite      	 1.11869e-02	        0.59725  permil    
-     R(14C) Calcite      	 8.28830e-14	         7.0485  pmc       
+     R(14C) Calcite      	 8.28835e-14	         7.0486  pmc       
 
 --------------------------------Isotope Alphas---------------------------------
 
@@ -51702,12 +51692,12 @@ Calcite                                     4.36e-02
 
 Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
 Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
-Alpha 18O O2(aq)/H2O(l)                           1    -2.236e-09             0
+Alpha 18O O2(aq)/H2O(l)                           1   -2.2206e-09             0
 Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1   -2.5535e-12             0
+Alpha 18O HCO3-/H2O(l)                            1   -2.7756e-12             0
 Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
 Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1   -1.5554e-09             0
+Alpha 18O CO3-2/H2O(l)                            1   -1.6365e-09             0
 Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
 Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
 Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
@@ -51727,14 +51717,14 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.989      Charge balance
-                                       pe  =  11.174      Adjusted to redox equilibrium
+                                       pe  =  11.454      Adjusted to redox equilibrium
                         Activity of water  =   0.998
                  Ionic strength (mol/kgw)  =   7.138e-03
                        Mass of water (kg)  =   9.971e-01
                  Total alkalinity (eq/kg)  =   4.902e-03
                        Total CO2 (mol/kg)  =   5.840e-03
                          Temperature (°C)  =  25.00
-                  Electrical balance (eq)  =   1.821e-13
+                  Electrical balance (eq)  =   3.125e-13
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
                                Iterations  =   2
                                   Total H  = 1.110126e+02
@@ -51749,14 +51739,14 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
    OH-             1.063e-07   9.713e-08    -6.973    -7.013    -0.039     (0)  
    H2O             5.556e+01   9.980e-01     1.745    -0.001     0.000     18.07
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -123.907  -123.906     0.001     (0)  
+   CH4             0.000e+00   0.000e+00  -126.147  -126.146     0.001     (0)  
 C(4)          5.840e-03
    HCO3-           4.703e-03   4.303e-03    -2.328    -2.366    -0.039     (0)  
    CO2             9.958e-04   9.974e-04    -3.002    -3.001     0.001     (0)  
    CaHCO3+         9.932e-05   9.111e-05    -4.003    -4.040    -0.037     (0)  
-   HCO2[18O]-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    HC[18O]O2-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
+   HCO[18O]O-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
+   HCO2[18O]-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    CaCO3           5.461e-06   5.470e-06    -5.263    -5.262     0.001     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CO3-2           2.801e-06   1.962e-06    -5.553    -5.707    -0.155     (0)  
@@ -51764,9 +51754,9 @@ C(4)          5.840e-03
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
+   HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HCO[18O]2-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HC[18O]2O-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
-   HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    CO2[18O]-2      1.677e-08   1.175e-08    -7.776    -7.930    -0.155     (0)  
 Ca            2.451e-03
    Ca+2            2.345e-03   1.659e-03    -2.630    -2.780    -0.150     (0)  
@@ -51774,50 +51764,50 @@ Ca            2.451e-03
    CaCO3           5.461e-06   5.470e-06    -5.263    -5.262     0.001     (0)  
    CaH[13C]O3+     1.109e-06   1.017e-06    -5.955    -5.993    -0.037     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    Ca[13C]O3       6.088e-08   6.098e-08    -7.216    -7.215     0.001     (0)  
    CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-H(0)          6.700e-40
-   H2              3.350e-40   3.356e-40   -39.475   -39.474     0.001     (0)  
-O(0)          7.391e-14
-   O2              3.681e-14   3.687e-14   -13.434   -13.433     0.001     (0)  
-   O[18O]          1.469e-16   1.471e-16   -15.833   -15.832     0.001     (0)  
+H(0)          0.000e+00
+   H2              0.000e+00   0.000e+00   -40.035   -40.034     0.001     (0)  
+O(0)          9.745e-13
+   O2              4.853e-13   4.861e-13   -12.314   -12.313     0.001     (0)  
+   O[18O]          1.937e-15   1.940e-15   -14.713   -14.712     0.001     (0)  
 [13C](-4)     0.000e+00
-   [13C]H4         0.000e+00   0.000e+00  -125.863  -125.862     0.001     (0)  
+   [13C]H4         0.000e+00   0.000e+00  -128.103  -128.102     0.001     (0)  
 [13C](4)      6.510e-05
    H[13C]O3-       5.251e-05   4.804e-05    -4.280    -4.318    -0.039     (0)  
    [13C]O2         1.102e-05   1.104e-05    -4.958    -4.957     0.001     (0)  
    CaH[13C]O3+     1.109e-06   1.017e-06    -5.955    -5.993    -0.037     (0)  
-   H[13C]O2[18O]-   1.048e-07   9.586e-08    -6.980    -7.018    -0.039     (0)  
-   H[13C]O[18O]O-   1.048e-07   9.586e-08    -6.980    -7.018    -0.039     (0)  
    H[13C][18O]O2-   1.048e-07   9.586e-08    -6.980    -7.018    -0.039     (0)  
+   H[13C]O[18O]O-   1.048e-07   9.586e-08    -6.980    -7.018    -0.039     (0)  
+   H[13C]O2[18O]-   1.048e-07   9.586e-08    -6.980    -7.018    -0.039     (0)  
    Ca[13C]O3       6.088e-08   6.098e-08    -7.216    -7.215     0.001     (0)  
    [13C]O[18O]     4.583e-08   4.591e-08    -7.339    -7.338     0.001     (0)  
    [13C]O3-2       3.123e-08   2.188e-08    -7.505    -7.660    -0.155     (0)  
+   CaH[13C][18O]O2+   2.213e-09   2.030e-09    -8.655    -8.693    -0.037     (0)  
    CaH[13C]O2[18O]+   2.213e-09   2.030e-09    -8.655    -8.693    -0.037     (0)  
    CaH[13C]O[18O]O+   2.213e-09   2.030e-09    -8.655    -8.693    -0.037     (0)  
-   CaH[13C][18O]O2+   2.213e-09   2.030e-09    -8.655    -8.693    -0.037     (0)  
    Ca[13C]O2[18O]   3.644e-10   3.650e-10    -9.438    -9.438     0.001     (0)  
-   H[13C]O[18O]2-   2.090e-10   1.913e-10    -9.680    -9.718    -0.039     (0)  
-   H[13C][18O]2O-   2.090e-10   1.913e-10    -9.680    -9.718    -0.039     (0)  
    H[13C][18O]O[18O]-   2.090e-10   1.913e-10    -9.680    -9.718    -0.039     (0)  
+   H[13C][18O]2O-   2.090e-10   1.913e-10    -9.680    -9.718    -0.039     (0)  
+   H[13C]O[18O]2-   2.090e-10   1.913e-10    -9.680    -9.718    -0.039     (0)  
    [13C]O2[18O]-2   1.869e-10   1.310e-10    -9.728    -9.883    -0.155     (0)  
 [14C](-4)     0.000e+00
-   [14C]H4         0.000e+00   0.000e+00  -136.997  -136.997     0.001     (0)  
+   [14C]H4         0.000e+00   0.000e+00  -139.238  -139.237     0.001     (0)  
 [14C](4)      4.807e-16
    H[14C]O3-       3.883e-16   3.552e-16   -15.411   -15.449    -0.039     (0)  
    [14C]O2         8.080e-17   8.093e-17   -16.093   -16.092     0.001     (0)  
    CaH[14C]O3+     8.200e-18   7.522e-18   -17.086   -17.124    -0.037     (0)  
-   H[14C]O2[18O]-   7.747e-19   7.088e-19   -18.111   -18.149    -0.039     (0)  
-   H[14C]O[18O]O-   7.747e-19   7.088e-19   -18.111   -18.149    -0.039     (0)  
    H[14C][18O]O2-   7.747e-19   7.088e-19   -18.111   -18.149    -0.039     (0)  
+   H[14C]O[18O]O-   7.747e-19   7.088e-19   -18.111   -18.149    -0.039     (0)  
+   H[14C]O2[18O]-   7.747e-19   7.088e-19   -18.111   -18.149    -0.039     (0)  
    Ca[14C]O3       4.495e-19   4.502e-19   -18.347   -18.347     0.001     (0)  
    [14C]O[18O]     3.360e-19   3.365e-19   -18.474   -18.473     0.001     (0)  
    [14C]O3-2       2.306e-19   1.615e-19   -18.637   -18.792    -0.155     (0)  
    CaH[14C]O2[18O]+   1.636e-20   1.501e-20   -19.786   -19.824    -0.037     (0)  
-   CaH[14C]O[18O]O+   1.636e-20   1.501e-20   -19.786   -19.824    -0.037     (0)  
    CaH[14C][18O]O2+   1.636e-20   1.501e-20   -19.786   -19.824    -0.037     (0)  
+   CaH[14C]O[18O]O+   1.636e-20   1.501e-20   -19.786   -19.824    -0.037     (0)  
    Ca[14C]O2[18O]   2.691e-21   2.695e-21   -20.570   -20.569     0.001     (0)  
    H[14C]O[18O]2-   1.546e-21   1.414e-21   -20.811   -20.849    -0.039     (0)  
    H[14C][18O]2O-   1.546e-21   1.414e-21   -20.811   -20.849    -0.039     (0)  
@@ -51826,29 +51816,29 @@ O(0)          7.391e-14
 [18O](-2)     1.109e-01
    H2[18O]         1.108e-01   1.991e-03    -0.955    -2.701    -1.746     (0)  
    HCO2[18O]-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    HC[18O]O2-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
+   HCO[18O]O-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-[18O](0)      1.472e-16
-   O[18O]          1.469e-16   1.471e-16   -15.833   -15.832     0.001     (0)  
-   [18O]2          1.465e-19   1.468e-19   -18.834   -18.833     0.001     (0)  
+[18O](0)      1.940e-15
+   O[18O]          1.937e-15   1.940e-15   -14.713   -14.712     0.001     (0)  
+   [18O]2          1.932e-18   1.935e-18   -17.714   -17.713     0.001     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
   [13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
-  [13C]H4(g)     -123.00   -125.86   -2.86  [13C]H4
+  [13C]H4(g)     -125.24   -128.10   -2.86  [13C]H4
   [13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
   [13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
   [14C][18O]2(g)  -19.99    -21.49   -1.50  [14C][18O]2
-  [14C]H4(g)     -134.14   -137.00   -2.86  [14C]H4
+  [14C]H4(g)     -136.38   -139.24   -2.86  [14C]H4
   [14C]O2(g)      -14.62    -16.09   -1.47  [14C]O2
   [14C]O[18O](g)  -17.00    -18.79   -1.79  [14C]O[18O]
-  [18O]2(g)       -16.54    -18.83   -2.29  [18O]2
+  [18O]2(g)       -15.42    -17.71   -2.29  [18O]2
   C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
   Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
   Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
@@ -51862,14 +51852,14 @@ O(0)          7.391e-14
   CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
   CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
   Calcite          -0.01     -8.49   -8.48  CaCO3
-  CH4(g)         -121.05   -123.91   -2.86  CH4
+  CH4(g)         -123.29   -126.15   -2.86  CH4
   CO2(g)           -1.53     -3.00   -1.47  CO2
   CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-  H2(g)           -36.32    -39.47   -3.15  H2
+  H2(g)           -36.88    -40.03   -3.15  H2
   H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
   H2O(g)           -1.51     -0.00    1.51  H2O
-  O2(g)           -10.54    -13.43   -2.89  O2
-  O[18O](g)       -13.24    -16.13   -2.89  O[18O]
+  O2(g)            -9.42    -12.31   -2.89  O2
+  O[18O](g)       -12.12    -15.01   -2.89  O[18O]
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -51933,23 +51923,23 @@ Calcite                                     4.41e-02
 
      R(18O)              	 1.99521e-03	        -4.9833  permil    
      R(13C)              	 1.11484e-02	        -2.8428  permil    
-     R(14C)              	 8.14878e-14	         6.9299  pmc       
+     R(14C)              	 8.14883e-14	         6.9299  pmc       
      R(18O) H2O(l)       	 1.99520e-03	        -4.9849  permil    
      R(18O) OH-          	 1.92124e-03	        -41.872  permil    
      R(18O) H3O+         	 2.04134e-03	         18.023  permil    
      R(18O) O2(aq)       	 1.99520e-03	        -4.9849  permil    
      R(13C) CO2(aq)      	 1.10686e-02	         -9.979  permil    
-     R(14C) CO2(aq)      	 8.03248e-14	          6.831  pmc       
+     R(14C) CO2(aq)      	 8.03253e-14	          6.831  pmc       
      R(18O) CO2(aq)      	 2.07917e-03	         36.889  permil    
      R(18O) HCO3-        	 1.99520e-03	        -4.9849  permil    
      R(13C) HCO3-        	 1.11649e-02	        -1.3659  permil    
-     R(14C) HCO3-        	 8.17285e-14	         6.9504  pmc       
+     R(14C) HCO3-        	 8.17290e-14	         6.9504  pmc       
      R(18O) CO3-2        	 1.99520e-03	        -4.9849  permil    
      R(13C) CO3-2        	 1.11489e-02	        -2.7991  permil    
-     R(14C) CO3-2        	 8.14941e-14	         6.9304  pmc       
+     R(14C) CO3-2        	 8.14946e-14	         6.9305  pmc       
      R(18O) Calcite      	 2.05265e-03	         23.662  permil    
      R(13C) Calcite      	 1.11870e-02	        0.61202  permil    
-     R(14C) Calcite      	 8.20526e-14	         6.9779  pmc       
+     R(14C) Calcite      	 8.20531e-14	          6.978  pmc       
 
 --------------------------------Isotope Alphas---------------------------------
 
@@ -51959,12 +51949,12 @@ Calcite                                     4.41e-02
 
 Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
 Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
-Alpha 18O O2(aq)/H2O(l)                           1   -2.2564e-09             0
+Alpha 18O O2(aq)/H2O(l)                           1   -2.2405e-09             0
 Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1   -2.5535e-12             0
+Alpha 18O HCO3-/H2O(l)                            1   -6.5503e-12             0
 Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
 Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1   -1.6205e-09             0
+Alpha 18O CO3-2/H2O(l)                            1    -1.771e-09             0
 Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
 Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
 Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
@@ -51984,14 +51974,14 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.989      Charge balance
-                                       pe  =  11.128      Adjusted to redox equilibrium
+                                       pe  =  11.454      Adjusted to redox equilibrium
                         Activity of water  =   0.998
                  Ionic strength (mol/kgw)  =   7.138e-03
                        Mass of water (kg)  =   9.971e-01
                  Total alkalinity (eq/kg)  =   4.902e-03
                        Total CO2 (mol/kg)  =   5.840e-03
                          Temperature (°C)  =  25.00
-                  Electrical balance (eq)  =   1.821e-13
+                  Electrical balance (eq)  =   3.125e-13
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
                                Iterations  =   2
                                   Total H  = 1.110126e+02
@@ -52006,24 +51996,24 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
    OH-             1.063e-07   9.713e-08    -6.973    -7.013    -0.039     (0)  
    H2O             5.556e+01   9.980e-01     1.745    -0.001     0.000     18.07
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -123.535  -123.534     0.001     (0)  
+   CH4             0.000e+00   0.000e+00  -126.143  -126.142     0.001     (0)  
 C(4)          5.840e-03
    HCO3-           4.703e-03   4.303e-03    -2.328    -2.366    -0.039     (0)  
    CO2             9.958e-04   9.974e-04    -3.002    -3.001     0.001     (0)  
    CaHCO3+         9.932e-05   9.111e-05    -4.003    -4.040    -0.037     (0)  
-   HCO2[18O]-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    HCO[18O]O-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
+   HCO2[18O]-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    HC[18O]O2-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    CaCO3           5.461e-06   5.470e-06    -5.263    -5.262     0.001     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CO3-2           2.801e-06   1.962e-06    -5.553    -5.707    -0.155     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
+   HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HCO[18O]2-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HC[18O]2O-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
-   HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    CO2[18O]-2      1.677e-08   1.175e-08    -7.776    -7.930    -0.155     (0)  
 Ca            2.451e-03
    Ca+2            2.345e-03   1.659e-03    -2.630    -2.780    -0.150     (0)  
@@ -52031,23 +52021,23 @@ Ca            2.451e-03
    CaCO3           5.461e-06   5.470e-06    -5.263    -5.262     0.001     (0)  
    CaH[13C]O3+     1.109e-06   1.017e-06    -5.955    -5.993    -0.037     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    Ca[13C]O3       6.088e-08   6.098e-08    -7.216    -7.215     0.001     (0)  
    CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-H(0)          8.298e-40
-   H2              4.149e-40   4.156e-40   -39.382   -39.381     0.001     (0)  
-O(0)          4.819e-14
-   O2              2.400e-14   2.404e-14   -13.620   -13.619     0.001     (0)  
-   O[18O]          9.577e-17   9.593e-17   -16.019   -16.018     0.001     (0)  
+H(0)          0.000e+00
+   H2              0.000e+00   0.000e+00   -40.034   -40.033     0.001     (0)  
+O(0)          9.700e-13
+   O2              4.831e-13   4.839e-13   -12.316   -12.315     0.001     (0)  
+   O[18O]          1.928e-15   1.931e-15   -14.715   -14.714     0.001     (0)  
 [13C](-4)     0.000e+00
-   [13C]H4         0.000e+00   0.000e+00  -125.491  -125.490     0.001     (0)  
+   [13C]H4         0.000e+00   0.000e+00  -128.099  -128.098     0.001     (0)  
 [13C](4)      6.511e-05
    H[13C]O3-       5.251e-05   4.804e-05    -4.280    -4.318    -0.039     (0)  
    [13C]O2         1.102e-05   1.104e-05    -4.958    -4.957     0.001     (0)  
    CaH[13C]O3+     1.109e-06   1.017e-06    -5.955    -5.993    -0.037     (0)  
-   H[13C]O2[18O]-   1.048e-07   9.586e-08    -6.980    -7.018    -0.039     (0)  
    H[13C]O[18O]O-   1.048e-07   9.586e-08    -6.980    -7.018    -0.039     (0)  
+   H[13C]O2[18O]-   1.048e-07   9.586e-08    -6.980    -7.018    -0.039     (0)  
    H[13C][18O]O2-   1.048e-07   9.586e-08    -6.980    -7.018    -0.039     (0)  
    Ca[13C]O3       6.088e-08   6.098e-08    -7.216    -7.215     0.001     (0)  
    [13C]O[18O]     4.583e-08   4.591e-08    -7.339    -7.338     0.001     (0)  
@@ -52056,56 +52046,56 @@ O(0)          4.819e-14
    CaH[13C]O[18O]O+   2.213e-09   2.030e-09    -8.655    -8.693    -0.037     (0)  
    CaH[13C][18O]O2+   2.213e-09   2.030e-09    -8.655    -8.693    -0.037     (0)  
    Ca[13C]O2[18O]   3.644e-10   3.650e-10    -9.438    -9.438     0.001     (0)  
-   H[13C]O[18O]2-   2.091e-10   1.913e-10    -9.680    -9.718    -0.039     (0)  
-   H[13C][18O]2O-   2.091e-10   1.913e-10    -9.680    -9.718    -0.039     (0)  
    H[13C][18O]O[18O]-   2.091e-10   1.913e-10    -9.680    -9.718    -0.039     (0)  
+   H[13C][18O]2O-   2.091e-10   1.913e-10    -9.680    -9.718    -0.039     (0)  
+   H[13C]O[18O]2-   2.091e-10   1.913e-10    -9.680    -9.718    -0.039     (0)  
    [13C]O2[18O]-2   1.869e-10   1.310e-10    -9.728    -9.883    -0.155     (0)  
 [14C](-4)     0.000e+00
-   [14C]H4         0.000e+00   0.000e+00  -136.630  -136.630     0.001     (0)  
+   [14C]H4         0.000e+00   0.000e+00  -139.238  -139.237     0.001     (0)  
 [14C](4)      4.759e-16
    H[14C]O3-       3.844e-16   3.517e-16   -15.415   -15.454    -0.039     (0)  
    [14C]O2         7.999e-17   8.012e-17   -16.097   -16.096     0.001     (0)  
-   CaH[14C]O3+     8.117e-18   7.446e-18   -17.091   -17.128    -0.037     (0)  
-   H[14C]O2[18O]-   7.670e-19   7.017e-19   -18.115   -18.154    -0.039     (0)  
-   H[14C]O[18O]O-   7.670e-19   7.017e-19   -18.115   -18.154    -0.039     (0)  
+   CaH[14C]O3+     8.118e-18   7.446e-18   -17.091   -17.128    -0.037     (0)  
    H[14C][18O]O2-   7.670e-19   7.017e-19   -18.115   -18.154    -0.039     (0)  
+   H[14C]O[18O]O-   7.670e-19   7.017e-19   -18.115   -18.154    -0.039     (0)  
+   H[14C]O2[18O]-   7.670e-19   7.017e-19   -18.115   -18.154    -0.039     (0)  
    Ca[14C]O3       4.450e-19   4.457e-19   -18.352   -18.351     0.001     (0)  
    [14C]O[18O]     3.326e-19   3.332e-19   -18.478   -18.477     0.001     (0)  
    [14C]O3-2       2.283e-19   1.599e-19   -18.642   -18.796    -0.155     (0)  
    CaH[14C]O2[18O]+   1.620e-20   1.486e-20   -19.791   -19.828    -0.037     (0)  
-   CaH[14C]O[18O]O+   1.620e-20   1.486e-20   -19.791   -19.828    -0.037     (0)  
    CaH[14C][18O]O2+   1.620e-20   1.486e-20   -19.791   -19.828    -0.037     (0)  
+   CaH[14C]O[18O]O+   1.620e-20   1.486e-20   -19.791   -19.828    -0.037     (0)  
    Ca[14C]O2[18O]   2.664e-21   2.668e-21   -20.575   -20.574     0.001     (0)  
-   H[14C]O[18O]2-   1.530e-21   1.400e-21   -20.815   -20.854    -0.039     (0)  
    H[14C][18O]2O-   1.530e-21   1.400e-21   -20.815   -20.854    -0.039     (0)  
    H[14C][18O]O[18O]-   1.530e-21   1.400e-21   -20.815   -20.854    -0.039     (0)  
+   H[14C]O[18O]2-   1.530e-21   1.400e-21   -20.815   -20.854    -0.039     (0)  
    [14C]O2[18O]-2   1.366e-21   9.572e-22   -20.864   -21.019    -0.155     (0)  
 [18O](-2)     1.109e-01
    H2[18O]         1.108e-01   1.991e-03    -0.955    -2.701    -1.746     (0)  
    HCO2[18O]-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    HC[18O]O2-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
+   HCO[18O]O-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-[18O](0)      9.596e-17
-   O[18O]          9.577e-17   9.593e-17   -16.019   -16.018     0.001     (0)  
-   [18O]2          9.554e-20   9.570e-20   -19.020   -19.019     0.001     (0)  
+   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+[18O](0)      1.931e-15
+   O[18O]          1.928e-15   1.931e-15   -14.715   -14.714     0.001     (0)  
+   [18O]2          1.923e-18   1.926e-18   -17.716   -17.715     0.001     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
   [13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
-  [13C]H4(g)     -122.63   -125.49   -2.86  [13C]H4
+  [13C]H4(g)     -125.24   -128.10   -2.86  [13C]H4
   [13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
   [13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
   [14C][18O]2(g)  -19.99    -21.50   -1.50  [14C][18O]2
-  [14C]H4(g)     -133.77   -136.63   -2.86  [14C]H4
+  [14C]H4(g)     -136.38   -139.24   -2.86  [14C]H4
   [14C]O2(g)      -14.63    -16.10   -1.47  [14C]O2
   [14C]O[18O](g)  -17.01    -18.80   -1.79  [14C]O[18O]
-  [18O]2(g)       -16.73    -19.02   -2.29  [18O]2
+  [18O]2(g)       -15.43    -17.72   -2.29  [18O]2
   C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
   Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
   Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
@@ -52119,14 +52109,14 @@ O(0)          4.819e-14
   CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
   CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
   Calcite          -0.01     -8.49   -8.48  CaCO3
-  CH4(g)         -120.67   -123.53   -2.86  CH4
+  CH4(g)         -123.28   -126.14   -2.86  CH4
   CO2(g)           -1.53     -3.00   -1.47  CO2
   CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-  H2(g)           -36.23    -39.38   -3.15  H2
+  H2(g)           -36.88    -40.03   -3.15  H2
   H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
   H2O(g)           -1.51     -0.00    1.51  H2O
-  O2(g)           -10.73    -13.62   -2.89  O2
-  O[18O](g)       -13.43    -16.32   -2.89  O[18O]
+  O2(g)            -9.42    -12.32   -2.89  O2
+  O[18O](g)       -12.12    -15.02   -2.89  O[18O]
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -52190,23 +52180,23 @@ Calcite                                     4.46e-02
 
      R(18O)              	 1.99521e-03	        -4.9832  permil    
      R(13C)              	 1.11486e-02	        -2.8283  permil    
-     R(14C)              	 8.06795e-14	         6.8612  pmc       
+     R(14C)              	 8.06800e-14	         6.8612  pmc       
      R(18O) H2O(l)       	 1.99520e-03	        -4.9847  permil    
      R(18O) OH-          	 1.92124e-03	        -41.872  permil    
      R(18O) H3O+         	 2.04134e-03	         18.023  permil    
      R(18O) O2(aq)       	 1.99520e-03	        -4.9847  permil    
      R(13C) CO2(aq)      	 1.10688e-02	        -9.9647  permil    
-     R(14C) CO2(aq)      	 7.95280e-14	         6.7632  pmc       
+     R(14C) CO2(aq)      	 7.95285e-14	         6.7633  pmc       
      R(18O) CO2(aq)      	 2.07917e-03	          36.89  permil    
      R(18O) HCO3-        	 1.99520e-03	        -4.9847  permil    
      R(13C) HCO3-        	 1.11651e-02	        -1.3515  permil    
-     R(14C) HCO3-        	 8.09178e-14	         6.8814  pmc       
+     R(14C) HCO3-        	 8.09183e-14	         6.8815  pmc       
      R(18O) CO3-2        	 1.99520e-03	        -4.9847  permil    
      R(13C) CO3-2        	 1.11491e-02	        -2.7846  permil    
-     R(14C) CO3-2        	 8.06857e-14	         6.8617  pmc       
+     R(14C) CO3-2        	 8.06862e-14	         6.8617  pmc       
      R(18O) Calcite      	 2.05265e-03	         23.662  permil    
      R(13C) Calcite      	 1.11872e-02	         0.6265  permil    
-     R(14C) Calcite      	 8.12386e-14	         6.9087  pmc       
+     R(14C) Calcite      	 8.12391e-14	         6.9088  pmc       
 
 --------------------------------Isotope Alphas---------------------------------
 
@@ -52216,12 +52206,12 @@ Calcite                                     4.46e-02
 
 Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
 Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
-Alpha 18O O2(aq)/H2O(l)                           1   -2.2834e-09             0
+Alpha 18O O2(aq)/H2O(l)                           1   -2.2682e-09             0
 Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1    -4.996e-12             0
+Alpha 18O HCO3-/H2O(l)                            1   -2.7756e-12             0
 Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
 Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1   -1.6822e-09             0
+Alpha 18O CO3-2/H2O(l)                            1     -1.56e-09             0
 Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
 Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
 Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
@@ -52241,14 +52231,14 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.989      Charge balance
-                                       pe  =  11.131      Adjusted to redox equilibrium
+                                       pe  =  11.453      Adjusted to redox equilibrium
                         Activity of water  =   0.998
                  Ionic strength (mol/kgw)  =   7.138e-03
                        Mass of water (kg)  =   9.971e-01
                  Total alkalinity (eq/kg)  =   4.902e-03
                        Total CO2 (mol/kg)  =   5.840e-03
                          Temperature (°C)  =  25.00
-                  Electrical balance (eq)  =   1.821e-13
+                  Electrical balance (eq)  =   3.125e-13
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
                                Iterations  =   2
                                   Total H  = 1.110126e+02
@@ -52263,14 +52253,14 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
    OH-             1.063e-07   9.713e-08    -6.973    -7.013    -0.039     (0)  
    H2O             5.556e+01   9.980e-01     1.745    -0.001     0.000     18.07
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -123.558  -123.557     0.001     (0)  
+   CH4             0.000e+00   0.000e+00  -126.138  -126.137     0.001     (0)  
 C(4)          5.840e-03
    HCO3-           4.703e-03   4.303e-03    -2.328    -2.366    -0.039     (0)  
    CO2             9.958e-04   9.974e-04    -3.002    -3.001     0.001     (0)  
    CaHCO3+         9.932e-05   9.111e-05    -4.003    -4.040    -0.037     (0)  
    HCO2[18O]-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    HC[18O]O2-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
+   HCO[18O]O-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    CaCO3           5.461e-06   5.470e-06    -5.263    -5.262     0.001     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CO3-2           2.801e-06   1.962e-06    -5.553    -5.707    -0.155     (0)  
@@ -52278,9 +52268,9 @@ C(4)          5.840e-03
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
+   HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HCO[18O]2-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HC[18O]2O-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
-   HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    CO2[18O]-2      1.677e-08   1.175e-08    -7.776    -7.930    -0.155     (0)  
 Ca            2.451e-03
    Ca+2            2.345e-03   1.659e-03    -2.630    -2.780    -0.150     (0)  
@@ -52288,81 +52278,81 @@ Ca            2.451e-03
    CaCO3           5.461e-06   5.470e-06    -5.263    -5.262     0.001     (0)  
    CaH[13C]O3+     1.109e-06   1.017e-06    -5.955    -5.993    -0.037     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    Ca[13C]O3       6.088e-08   6.098e-08    -7.216    -7.215     0.001     (0)  
    CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-H(0)          8.190e-40
-   H2              4.095e-40   4.102e-40   -39.388   -39.387     0.001     (0)  
-O(0)          4.948e-14
-   O2              2.464e-14   2.468e-14   -13.608   -13.608     0.001     (0)  
-   O[18O]          9.832e-17   9.848e-17   -16.007   -16.007     0.001     (0)  
+H(0)          0.000e+00
+   H2              0.000e+00   0.000e+00   -40.033   -40.032     0.001     (0)  
+O(0)          9.643e-13
+   O2              4.802e-13   4.810e-13   -12.319   -12.318     0.001     (0)  
+   O[18O]          1.916e-15   1.919e-15   -14.718   -14.717     0.001     (0)  
 [13C](-4)     0.000e+00
-   [13C]H4         0.000e+00   0.000e+00  -125.514  -125.513     0.001     (0)  
+   [13C]H4         0.000e+00   0.000e+00  -128.094  -128.093     0.001     (0)  
 [13C](4)      6.511e-05
    H[13C]O3-       5.251e-05   4.804e-05    -4.280    -4.318    -0.039     (0)  
    [13C]O2         1.102e-05   1.104e-05    -4.958    -4.957     0.001     (0)  
    CaH[13C]O3+     1.109e-06   1.017e-06    -5.955    -5.993    -0.037     (0)  
    H[13C]O2[18O]-   1.048e-07   9.586e-08    -6.980    -7.018    -0.039     (0)  
-   H[13C]O[18O]O-   1.048e-07   9.586e-08    -6.980    -7.018    -0.039     (0)  
    H[13C][18O]O2-   1.048e-07   9.586e-08    -6.980    -7.018    -0.039     (0)  
+   H[13C]O[18O]O-   1.048e-07   9.586e-08    -6.980    -7.018    -0.039     (0)  
    Ca[13C]O3       6.088e-08   6.098e-08    -7.216    -7.215     0.001     (0)  
    [13C]O[18O]     4.583e-08   4.591e-08    -7.339    -7.338     0.001     (0)  
    [13C]O3-2       3.123e-08   2.188e-08    -7.505    -7.660    -0.155     (0)  
-   CaH[13C]O2[18O]+   2.213e-09   2.030e-09    -8.655    -8.693    -0.037     (0)  
    CaH[13C]O[18O]O+   2.213e-09   2.030e-09    -8.655    -8.693    -0.037     (0)  
    CaH[13C][18O]O2+   2.213e-09   2.030e-09    -8.655    -8.693    -0.037     (0)  
+   CaH[13C]O2[18O]+   2.213e-09   2.030e-09    -8.655    -8.693    -0.037     (0)  
    Ca[13C]O2[18O]   3.644e-10   3.650e-10    -9.438    -9.438     0.001     (0)  
-   H[13C]O[18O]2-   2.091e-10   1.913e-10    -9.680    -9.718    -0.039     (0)  
-   H[13C][18O]2O-   2.091e-10   1.913e-10    -9.680    -9.718    -0.039     (0)  
    H[13C][18O]O[18O]-   2.091e-10   1.913e-10    -9.680    -9.718    -0.039     (0)  
+   H[13C][18O]2O-   2.091e-10   1.913e-10    -9.680    -9.718    -0.039     (0)  
+   H[13C]O[18O]2-   2.091e-10   1.913e-10    -9.680    -9.718    -0.039     (0)  
    [13C]O2[18O]-2   1.869e-10   1.310e-10    -9.728    -9.883    -0.155     (0)  
 [14C](-4)     0.000e+00
-   [14C]H4         0.000e+00   0.000e+00  -136.657  -136.657     0.001     (0)  
+   [14C]H4         0.000e+00   0.000e+00  -139.237  -139.236     0.001     (0)  
 [14C](4)      4.712e-16
    H[14C]O3-       3.806e-16   3.482e-16   -15.420   -15.458    -0.039     (0)  
    [14C]O2         7.919e-17   7.932e-17   -16.101   -16.101     0.001     (0)  
    CaH[14C]O3+     8.037e-18   7.373e-18   -17.095   -17.132    -0.037     (0)  
-   H[14C]O2[18O]-   7.594e-19   6.947e-19   -18.120   -18.158    -0.039     (0)  
-   H[14C]O[18O]O-   7.594e-19   6.947e-19   -18.120   -18.158    -0.039     (0)  
    H[14C][18O]O2-   7.594e-19   6.947e-19   -18.120   -18.158    -0.039     (0)  
+   H[14C]O[18O]O-   7.594e-19   6.947e-19   -18.120   -18.158    -0.039     (0)  
+   H[14C]O2[18O]-   7.594e-19   6.947e-19   -18.120   -18.158    -0.039     (0)  
    Ca[14C]O3       4.406e-19   4.413e-19   -18.356   -18.355     0.001     (0)  
    [14C]O[18O]     3.293e-19   3.299e-19   -18.482   -18.482     0.001     (0)  
    [14C]O3-2       2.260e-19   1.583e-19   -18.646   -18.800    -0.155     (0)  
    CaH[14C]O2[18O]+   1.604e-20   1.471e-20   -19.795   -19.832    -0.037     (0)  
-   CaH[14C]O[18O]O+   1.604e-20   1.471e-20   -19.795   -19.832    -0.037     (0)  
    CaH[14C][18O]O2+   1.604e-20   1.471e-20   -19.795   -19.832    -0.037     (0)  
+   CaH[14C]O[18O]O+   1.604e-20   1.471e-20   -19.795   -19.832    -0.037     (0)  
    Ca[14C]O2[18O]   2.637e-21   2.642e-21   -20.579   -20.578     0.001     (0)  
+   H[14C][18O]O[18O]-   1.515e-21   1.386e-21   -20.820   -20.858    -0.039     (0)  
    H[14C]O[18O]2-   1.515e-21   1.386e-21   -20.820   -20.858    -0.039     (0)  
    H[14C][18O]2O-   1.515e-21   1.386e-21   -20.820   -20.858    -0.039     (0)  
-   H[14C][18O]O[18O]-   1.515e-21   1.386e-21   -20.820   -20.858    -0.039     (0)  
    [14C]O2[18O]-2   1.353e-21   9.477e-22   -20.869   -21.023    -0.155     (0)  
 [18O](-2)     1.109e-01
    H2[18O]         1.108e-01   1.991e-03    -0.955    -2.701    -1.746     (0)  
    HCO2[18O]-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    HC[18O]O2-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
+   HCO[18O]O-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-[18O](0)      9.852e-17
-   O[18O]          9.832e-17   9.848e-17   -16.007   -16.007     0.001     (0)  
-   [18O]2          9.809e-20   9.825e-20   -19.008   -19.008     0.001     (0)  
+[18O](0)      1.920e-15
+   O[18O]          1.916e-15   1.919e-15   -14.718   -14.717     0.001     (0)  
+   [18O]2          1.912e-18   1.915e-18   -17.719   -17.718     0.001     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
   [13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
-  [13C]H4(g)     -122.65   -125.51   -2.86  [13C]H4
+  [13C]H4(g)     -125.23   -128.09   -2.86  [13C]H4
   [13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
   [13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
   [14C][18O]2(g)  -20.00    -21.50   -1.50  [14C][18O]2
-  [14C]H4(g)     -133.80   -136.66   -2.86  [14C]H4
+  [14C]H4(g)     -136.38   -139.24   -2.86  [14C]H4
   [14C]O2(g)      -14.63    -16.10   -1.47  [14C]O2
   [14C]O[18O](g)  -17.01    -18.80   -1.79  [14C]O[18O]
-  [18O]2(g)       -16.72    -19.01   -2.29  [18O]2
+  [18O]2(g)       -15.43    -17.72   -2.29  [18O]2
   C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
   Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
   Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
@@ -52376,14 +52366,14 @@ O(0)          4.948e-14
   CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
   CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
   Calcite          -0.01     -8.49   -8.48  CaCO3
-  CH4(g)         -120.70   -123.56   -2.86  CH4
+  CH4(g)         -123.28   -126.14   -2.86  CH4
   CO2(g)           -1.53     -3.00   -1.47  CO2
   CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-  H2(g)           -36.24    -39.39   -3.15  H2
+  H2(g)           -36.88    -40.03   -3.15  H2
   H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
   H2O(g)           -1.51     -0.00    1.51  H2O
-  O2(g)           -10.72    -13.61   -2.89  O2
-  O[18O](g)       -13.42    -16.31   -2.89  O[18O]
+  O2(g)            -9.43    -12.32   -2.89  O2
+  O[18O](g)       -12.13    -15.02   -2.89  O[18O]
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -52447,23 +52437,23 @@ Calcite                                     4.51e-02
 
      R(18O)              	 1.99521e-03	        -4.9831  permil    
      R(13C)              	 1.11487e-02	        -2.8142  permil    
-     R(14C)              	 7.98870e-14	         6.7938  pmc       
+     R(14C)              	 7.98875e-14	         6.7938  pmc       
      R(18O) H2O(l)       	 1.99520e-03	        -4.9846  permil    
      R(18O) OH-          	 1.92124e-03	        -41.872  permil    
      R(18O) H3O+         	 2.04134e-03	         18.023  permil    
      R(18O) O2(aq)       	 1.99520e-03	        -4.9846  permil    
      R(13C) CO2(aq)      	 1.10690e-02	        -9.9506  permil    
-     R(14C) CO2(aq)      	 7.87468e-14	         6.6968  pmc       
+     R(14C) CO2(aq)      	 7.87473e-14	         6.6968  pmc       
      R(18O) CO2(aq)      	 2.07917e-03	          36.89  permil    
      R(18O) HCO3-        	 1.99520e-03	        -4.9846  permil    
      R(13C) HCO3-        	 1.11652e-02	        -1.3373  permil    
-     R(14C) HCO3-        	 8.01230e-14	         6.8138  pmc       
+     R(14C) HCO3-        	 8.01235e-14	         6.8139  pmc       
      R(18O) CO3-2        	 1.99520e-03	        -4.9846  permil    
      R(13C) CO3-2        	 1.11492e-02	        -2.7705  permil    
-     R(14C) CO3-2        	 7.98932e-14	         6.7943  pmc       
+     R(14C) CO3-2        	 7.98937e-14	         6.7943  pmc       
      R(18O) Calcite      	 2.05265e-03	         23.662  permil    
      R(13C) Calcite      	 1.11874e-02	        0.64069  permil    
-     R(14C) Calcite      	 8.04407e-14	         6.8408  pmc       
+     R(14C) Calcite      	 8.04412e-14	         6.8409  pmc       
 
 --------------------------------Isotope Alphas---------------------------------
 
@@ -52473,12 +52463,12 @@ Calcite                                     4.51e-02
 
 Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
 Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
-Alpha 18O O2(aq)/H2O(l)                           1   -2.2546e-09             0
+Alpha 18O O2(aq)/H2O(l)                           1   -2.2399e-09             0
 Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1   -1.1102e-12             0
+Alpha 18O HCO3-/H2O(l)                            1   -6.1062e-12             0
 Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
 Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1   -1.7424e-09             0
+Alpha 18O CO3-2/H2O(l)                            1   -1.7556e-09             0
 Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
 Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
 Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
@@ -52498,14 +52488,14 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.989      Charge balance
-                                       pe  =  11.129      Adjusted to redox equilibrium
+                                       pe  =  11.453      Adjusted to redox equilibrium
                         Activity of water  =   0.998
                  Ionic strength (mol/kgw)  =   7.138e-03
                        Mass of water (kg)  =   9.971e-01
                  Total alkalinity (eq/kg)  =   4.902e-03
                        Total CO2 (mol/kg)  =   5.840e-03
                          Temperature (°C)  =  25.00
-                  Electrical balance (eq)  =   1.821e-13
+                  Electrical balance (eq)  =   3.125e-13
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
                                Iterations  =   2
                                   Total H  = 1.110126e+02
@@ -52520,24 +52510,24 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
    OH-             1.063e-07   9.713e-08    -6.973    -7.013    -0.039     (0)  
    H2O             5.556e+01   9.980e-01     1.745    -0.001     0.000     18.07
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -123.546  -123.546     0.001     (0)  
+   CH4             0.000e+00   0.000e+00  -126.137  -126.136     0.001     (0)  
 C(4)          5.840e-03
    HCO3-           4.703e-03   4.303e-03    -2.328    -2.366    -0.039     (0)  
    CO2             9.958e-04   9.974e-04    -3.002    -3.001     0.001     (0)  
    CaHCO3+         9.932e-05   9.111e-05    -4.003    -4.040    -0.037     (0)  
-   HCO2[18O]-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    HC[18O]O2-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
+   HCO[18O]O-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
+   HCO2[18O]-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    CaCO3           5.461e-06   5.470e-06    -5.263    -5.262     0.001     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CO3-2           2.801e-06   1.962e-06    -5.553    -5.707    -0.155     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
+   HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HCO[18O]2-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HC[18O]2O-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
-   HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    CO2[18O]-2      1.677e-08   1.175e-08    -7.776    -7.930    -0.155     (0)  
 Ca            2.451e-03
    Ca+2            2.345e-03   1.659e-03    -2.630    -2.780    -0.150     (0)  
@@ -52545,81 +52535,81 @@ Ca            2.451e-03
    CaCO3           5.461e-06   5.470e-06    -5.263    -5.262     0.001     (0)  
    CaH[13C]O3+     1.109e-06   1.017e-06    -5.955    -5.993    -0.037     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    Ca[13C]O3       6.088e-08   6.098e-08    -7.216    -7.215     0.001     (0)  
    CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-H(0)          8.245e-40
-   H2              4.123e-40   4.129e-40   -39.385   -39.384     0.001     (0)  
-O(0)          4.881e-14
-   O2              2.431e-14   2.435e-14   -13.614   -13.614     0.001     (0)  
-   O[18O]          9.700e-17   9.716e-17   -16.013   -16.013     0.001     (0)  
+H(0)          0.000e+00
+   H2              0.000e+00   0.000e+00   -40.033   -40.032     0.001     (0)  
+O(0)          9.637e-13
+   O2              4.799e-13   4.807e-13   -12.319   -12.318     0.001     (0)  
+   O[18O]          1.915e-15   1.918e-15   -14.718   -14.717     0.001     (0)  
 [13C](-4)     0.000e+00
-   [13C]H4         0.000e+00   0.000e+00  -125.502  -125.501     0.001     (0)  
+   [13C]H4         0.000e+00   0.000e+00  -128.093  -128.092     0.001     (0)  
 [13C](4)      6.511e-05
    H[13C]O3-       5.252e-05   4.804e-05    -4.280    -4.318    -0.039     (0)  
    [13C]O2         1.102e-05   1.104e-05    -4.958    -4.957     0.001     (0)  
    CaH[13C]O3+     1.109e-06   1.017e-06    -5.955    -5.993    -0.037     (0)  
-   H[13C]O2[18O]-   1.048e-07   9.586e-08    -6.980    -7.018    -0.039     (0)  
-   H[13C]O[18O]O-   1.048e-07   9.586e-08    -6.980    -7.018    -0.039     (0)  
    H[13C][18O]O2-   1.048e-07   9.586e-08    -6.980    -7.018    -0.039     (0)  
+   H[13C]O[18O]O-   1.048e-07   9.586e-08    -6.980    -7.018    -0.039     (0)  
+   H[13C]O2[18O]-   1.048e-07   9.586e-08    -6.980    -7.018    -0.039     (0)  
    Ca[13C]O3       6.088e-08   6.098e-08    -7.216    -7.215     0.001     (0)  
    [13C]O[18O]     4.584e-08   4.591e-08    -7.339    -7.338     0.001     (0)  
    [13C]O3-2       3.123e-08   2.188e-08    -7.505    -7.660    -0.155     (0)  
+   CaH[13C][18O]O2+   2.213e-09   2.030e-09    -8.655    -8.693    -0.037     (0)  
    CaH[13C]O2[18O]+   2.213e-09   2.030e-09    -8.655    -8.693    -0.037     (0)  
    CaH[13C]O[18O]O+   2.213e-09   2.030e-09    -8.655    -8.693    -0.037     (0)  
-   CaH[13C][18O]O2+   2.213e-09   2.030e-09    -8.655    -8.693    -0.037     (0)  
    Ca[13C]O2[18O]   3.644e-10   3.650e-10    -9.438    -9.438     0.001     (0)  
-   H[13C]O[18O]2-   2.091e-10   1.913e-10    -9.680    -9.718    -0.039     (0)  
-   H[13C][18O]2O-   2.091e-10   1.913e-10    -9.680    -9.718    -0.039     (0)  
    H[13C][18O]O[18O]-   2.091e-10   1.913e-10    -9.680    -9.718    -0.039     (0)  
+   H[13C][18O]2O-   2.091e-10   1.913e-10    -9.680    -9.718    -0.039     (0)  
+   H[13C]O[18O]2-   2.091e-10   1.913e-10    -9.680    -9.718    -0.039     (0)  
    [13C]O2[18O]-2   1.869e-10   1.310e-10    -9.728    -9.883    -0.155     (0)  
 [14C](-4)     0.000e+00
-   [14C]H4         0.000e+00   0.000e+00  -136.650  -136.649     0.001     (0)  
+   [14C]H4         0.000e+00   0.000e+00  -139.241  -139.240     0.001     (0)  
 [14C](4)      4.665e-16
    H[14C]O3-       3.769e-16   3.448e-16   -15.424   -15.462    -0.039     (0)  
    [14C]O2         7.842e-17   7.855e-17   -16.106   -16.105     0.001     (0)  
    CaH[14C]O3+     7.958e-18   7.300e-18   -17.099   -17.137    -0.037     (0)  
-   H[14C]O2[18O]-   7.519e-19   6.879e-19   -18.124   -18.162    -0.039     (0)  
-   H[14C]O[18O]O-   7.519e-19   6.879e-19   -18.124   -18.162    -0.039     (0)  
    H[14C][18O]O2-   7.519e-19   6.879e-19   -18.124   -18.162    -0.039     (0)  
+   H[14C]O[18O]O-   7.519e-19   6.879e-19   -18.124   -18.162    -0.039     (0)  
+   H[14C]O2[18O]-   7.519e-19   6.879e-19   -18.124   -18.162    -0.039     (0)  
    Ca[14C]O3       4.363e-19   4.370e-19   -18.360   -18.360     0.001     (0)  
    [14C]O[18O]     3.261e-19   3.266e-19   -18.487   -18.486     0.001     (0)  
    [14C]O3-2       2.238e-19   1.568e-19   -18.650   -18.805    -0.155     (0)  
    CaH[14C]O2[18O]+   1.588e-20   1.457e-20   -19.799   -19.837    -0.037     (0)  
-   CaH[14C]O[18O]O+   1.588e-20   1.457e-20   -19.799   -19.837    -0.037     (0)  
    CaH[14C][18O]O2+   1.588e-20   1.457e-20   -19.799   -19.837    -0.037     (0)  
+   CaH[14C]O[18O]O+   1.588e-20   1.457e-20   -19.799   -19.837    -0.037     (0)  
    Ca[14C]O2[18O]   2.611e-21   2.616e-21   -20.583   -20.582     0.001     (0)  
-   H[14C]O[18O]2-   1.500e-21   1.372e-21   -20.824   -20.862    -0.039     (0)  
-   H[14C][18O]2O-   1.500e-21   1.372e-21   -20.824   -20.862    -0.039     (0)  
-   H[14C][18O]O[18O]-   1.500e-21   1.372e-21   -20.824   -20.862    -0.039     (0)  
+   H[14C]O[18O]2-   1.500e-21   1.373e-21   -20.824   -20.862    -0.039     (0)  
+   H[14C][18O]2O-   1.500e-21   1.373e-21   -20.824   -20.862    -0.039     (0)  
+   H[14C][18O]O[18O]-   1.500e-21   1.373e-21   -20.824   -20.862    -0.039     (0)  
    [14C]O2[18O]-2   1.340e-21   9.384e-22   -20.873   -21.028    -0.155     (0)  
 [18O](-2)     1.109e-01
    H2[18O]         1.108e-01   1.991e-03    -0.955    -2.701    -1.746     (0)  
    HCO2[18O]-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    HC[18O]O2-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
+   HCO[18O]O-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-[18O](0)      9.719e-17
-   O[18O]          9.700e-17   9.716e-17   -16.013   -16.013     0.001     (0)  
-   [18O]2          9.676e-20   9.692e-20   -19.014   -19.014     0.001     (0)  
+   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+[18O](0)      1.919e-15
+   O[18O]          1.915e-15   1.918e-15   -14.718   -14.717     0.001     (0)  
+   [18O]2          1.911e-18   1.914e-18   -17.719   -17.718     0.001     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
   [13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
-  [13C]H4(g)     -122.64   -125.50   -2.86  [13C]H4
+  [13C]H4(g)     -125.23   -128.09   -2.86  [13C]H4
   [13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
   [13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
   [14C][18O]2(g)  -20.00    -21.50   -1.50  [14C][18O]2
-  [14C]H4(g)     -133.79   -136.65   -2.86  [14C]H4
+  [14C]H4(g)     -136.38   -139.24   -2.86  [14C]H4
   [14C]O2(g)      -14.64    -16.10   -1.47  [14C]O2
   [14C]O[18O](g)  -17.02    -18.80   -1.79  [14C]O[18O]
-  [18O]2(g)       -16.72    -19.01   -2.29  [18O]2
+  [18O]2(g)       -15.43    -17.72   -2.29  [18O]2
   C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
   Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
   Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
@@ -52633,14 +52623,14 @@ O(0)          4.881e-14
   CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
   CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
   Calcite          -0.01     -8.49   -8.48  CaCO3
-  CH4(g)         -120.69   -123.55   -2.86  CH4
+  CH4(g)         -123.28   -126.14   -2.86  CH4
   CO2(g)           -1.53     -3.00   -1.47  CO2
   CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-  H2(g)           -36.23    -39.38   -3.15  H2
+  H2(g)           -36.88    -40.03   -3.15  H2
   H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
   H2O(g)           -1.51     -0.00    1.51  H2O
-  O2(g)           -10.72    -13.61   -2.89  O2
-  O[18O](g)       -13.42    -16.31   -2.89  O[18O]
+  O2(g)            -9.43    -12.32   -2.89  O2
+  O[18O](g)       -12.13    -15.02   -2.89  O[18O]
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -52704,23 +52694,23 @@ Calcite                                     4.56e-02
 
      R(18O)              	 1.99521e-03	        -4.9829  permil    
      R(13C)              	 1.11489e-02	        -2.8003  permil    
-     R(14C)              	 7.91100e-14	         6.7277  pmc       
+     R(14C)              	 7.91105e-14	         6.7277  pmc       
      R(18O) H2O(l)       	 1.99521e-03	        -4.9844  permil    
      R(18O) OH-          	 1.92124e-03	        -41.872  permil    
      R(18O) H3O+         	 2.04134e-03	         18.024  permil    
      R(18O) O2(aq)       	 1.99521e-03	        -4.9844  permil    
      R(13C) CO2(aq)      	 1.10691e-02	        -9.9369  permil    
-     R(14C) CO2(aq)      	 7.79809e-14	         6.6317  pmc       
+     R(14C) CO2(aq)      	 7.79814e-14	         6.6317  pmc       
      R(18O) CO2(aq)      	 2.07917e-03	          36.89  permil    
      R(18O) HCO3-        	 1.99521e-03	        -4.9844  permil    
      R(13C) HCO3-        	 1.11654e-02	        -1.3234  permil    
-     R(14C) HCO3-        	 7.93436e-14	         6.7476  pmc       
+     R(14C) HCO3-        	 7.93441e-14	         6.7476  pmc       
      R(18O) CO3-2        	 1.99521e-03	        -4.9844  permil    
      R(13C) CO3-2        	 1.11494e-02	        -2.7566  permil    
-     R(14C) CO3-2        	 7.91161e-14	         6.7282  pmc       
+     R(14C) CO3-2        	 7.91166e-14	         6.7282  pmc       
      R(18O) Calcite      	 2.05265e-03	         23.662  permil    
      R(13C) Calcite      	 1.11875e-02	         0.6546  permil    
-     R(14C) Calcite      	 7.96582e-14	         6.7743  pmc       
+     R(14C) Calcite      	 7.96587e-14	         6.7743  pmc       
 
 --------------------------------Isotope Alphas---------------------------------
 
@@ -52730,12 +52720,12 @@ Calcite                                     4.56e-02
 
 Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
 Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
-Alpha 18O O2(aq)/H2O(l)                           1    -2.236e-09             0
+Alpha 18O O2(aq)/H2O(l)                           1   -2.2219e-09             0
 Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1   -2.5535e-12             0
+Alpha 18O HCO3-/H2O(l)                            1   -4.1078e-12             0
 Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
 Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1   -1.6528e-09             0
+Alpha 18O CO3-2/H2O(l)                            1   -1.6663e-09             0
 Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
 Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
 Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
@@ -52755,14 +52745,14 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.989      Charge balance
-                                       pe  =  11.164      Adjusted to redox equilibrium
+                                       pe  =  11.454      Adjusted to redox equilibrium
                         Activity of water  =   0.998
                  Ionic strength (mol/kgw)  =   7.138e-03
                        Mass of water (kg)  =   9.971e-01
                  Total alkalinity (eq/kg)  =   4.902e-03
                        Total CO2 (mol/kg)  =   5.840e-03
                          Temperature (°C)  =  25.00
-                  Electrical balance (eq)  =   1.821e-13
+                  Electrical balance (eq)  =   3.125e-13
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
                                Iterations  =   2
                                   Total H  = 1.110126e+02
@@ -52777,13 +52767,13 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
    OH-             1.063e-07   9.713e-08    -6.973    -7.013    -0.039     (0)  
    H2O             5.556e+01   9.980e-01     1.745    -0.001     0.000     18.07
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -123.821  -123.820     0.001     (0)  
+   CH4             0.000e+00   0.000e+00  -126.147  -126.146     0.001     (0)  
 C(4)          5.840e-03
    HCO3-           4.703e-03   4.303e-03    -2.328    -2.366    -0.039     (0)  
    CO2             9.958e-04   9.974e-04    -3.002    -3.001     0.001     (0)  
    CaHCO3+         9.932e-05   9.111e-05    -4.003    -4.040    -0.037     (0)  
-   HCO2[18O]-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    HCO[18O]O-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
+   HCO2[18O]-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    HC[18O]O2-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    CaCO3           5.461e-06   5.470e-06    -5.263    -5.262     0.001     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
@@ -52792,9 +52782,9 @@ C(4)          5.840e-03
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
+   HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HCO[18O]2-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HC[18O]2O-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
-   HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    CO2[18O]-2      1.677e-08   1.175e-08    -7.776    -7.930    -0.155     (0)  
 Ca            2.451e-03
    Ca+2            2.345e-03   1.659e-03    -2.630    -2.780    -0.150     (0)  
@@ -52802,23 +52792,23 @@ Ca            2.451e-03
    CaCO3           5.461e-06   5.470e-06    -5.263    -5.262     0.001     (0)  
    CaH[13C]O3+     1.109e-06   1.017e-06    -5.955    -5.993    -0.037     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    Ca[13C]O3       6.088e-08   6.098e-08    -7.216    -7.215     0.001     (0)  
    CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-H(0)          7.039e-40
-   H2              3.520e-40   3.525e-40   -39.454   -39.453     0.001     (0)  
-O(0)          6.697e-14
-   O2              3.335e-14   3.341e-14   -13.477   -13.476     0.001     (0)  
-   O[18O]          1.331e-16   1.333e-16   -15.876   -15.875     0.001     (0)  
+H(0)          0.000e+00
+   H2              0.000e+00   0.000e+00   -40.035   -40.034     0.001     (0)  
+O(0)          9.746e-13
+   O2              4.854e-13   4.862e-13   -12.314   -12.313     0.001     (0)  
+   O[18O]          1.937e-15   1.940e-15   -14.713   -14.712     0.001     (0)  
 [13C](-4)     0.000e+00
-   [13C]H4         0.000e+00   0.000e+00  -125.777  -125.776     0.001     (0)  
+   [13C]H4         0.000e+00   0.000e+00  -128.103  -128.102     0.001     (0)  
 [13C](4)      6.511e-05
    H[13C]O3-       5.252e-05   4.805e-05    -4.280    -4.318    -0.039     (0)  
    [13C]O2         1.102e-05   1.104e-05    -4.958    -4.957     0.001     (0)  
    CaH[13C]O3+     1.109e-06   1.017e-06    -5.955    -5.993    -0.037     (0)  
-   H[13C]O2[18O]-   1.048e-07   9.586e-08    -6.980    -7.018    -0.039     (0)  
    H[13C]O[18O]O-   1.048e-07   9.586e-08    -6.980    -7.018    -0.039     (0)  
+   H[13C]O2[18O]-   1.048e-07   9.586e-08    -6.980    -7.018    -0.039     (0)  
    H[13C][18O]O2-   1.048e-07   9.586e-08    -6.980    -7.018    -0.039     (0)  
    Ca[13C]O3       6.088e-08   6.098e-08    -7.216    -7.215     0.001     (0)  
    [13C]O[18O]     4.584e-08   4.591e-08    -7.339    -7.338     0.001     (0)  
@@ -52827,56 +52817,56 @@ O(0)          6.697e-14
    CaH[13C]O[18O]O+   2.213e-09   2.030e-09    -8.655    -8.693    -0.037     (0)  
    CaH[13C][18O]O2+   2.213e-09   2.030e-09    -8.655    -8.693    -0.037     (0)  
    Ca[13C]O2[18O]   3.644e-10   3.650e-10    -9.438    -9.438     0.001     (0)  
-   H[13C]O[18O]2-   2.091e-10   1.913e-10    -9.680    -9.718    -0.039     (0)  
-   H[13C][18O]2O-   2.091e-10   1.913e-10    -9.680    -9.718    -0.039     (0)  
    H[13C][18O]O[18O]-   2.091e-10   1.913e-10    -9.680    -9.718    -0.039     (0)  
+   H[13C][18O]2O-   2.091e-10   1.913e-10    -9.680    -9.718    -0.039     (0)  
+   H[13C]O[18O]2-   2.091e-10   1.913e-10    -9.680    -9.718    -0.039     (0)  
    [13C]O2[18O]-2   1.869e-10   1.310e-10    -9.728    -9.883    -0.155     (0)  
 [14C](-4)     0.000e+00
-   [14C]H4         0.000e+00   0.000e+00  -136.929  -136.928     0.001     (0)  
+   [14C]H4         0.000e+00   0.000e+00  -139.255  -139.254     0.001     (0)  
 [14C](4)      4.620e-16
    H[14C]O3-       3.732e-16   3.414e-16   -15.428   -15.467    -0.039     (0)  
    [14C]O2         7.765e-17   7.778e-17   -16.110   -16.109     0.001     (0)  
    CaH[14C]O3+     7.881e-18   7.229e-18   -17.103   -17.141    -0.037     (0)  
-   H[14C]O2[18O]-   7.446e-19   6.812e-19   -18.128   -18.167    -0.039     (0)  
-   H[14C]O[18O]O-   7.446e-19   6.812e-19   -18.128   -18.167    -0.039     (0)  
    H[14C][18O]O2-   7.446e-19   6.812e-19   -18.128   -18.167    -0.039     (0)  
+   H[14C]O[18O]O-   7.446e-19   6.812e-19   -18.128   -18.167    -0.039     (0)  
+   H[14C]O2[18O]-   7.446e-19   6.812e-19   -18.128   -18.167    -0.039     (0)  
    Ca[14C]O3       4.320e-19   4.327e-19   -18.364   -18.364     0.001     (0)  
    [14C]O[18O]     3.229e-19   3.234e-19   -18.491   -18.490     0.001     (0)  
    [14C]O3-2       2.216e-19   1.553e-19   -18.654   -18.809    -0.155     (0)  
    CaH[14C]O2[18O]+   1.572e-20   1.442e-20   -19.803   -19.841    -0.037     (0)  
-   CaH[14C]O[18O]O+   1.572e-20   1.442e-20   -19.803   -19.841    -0.037     (0)  
    CaH[14C][18O]O2+   1.572e-20   1.442e-20   -19.803   -19.841    -0.037     (0)  
+   CaH[14C]O[18O]O+   1.572e-20   1.442e-20   -19.803   -19.841    -0.037     (0)  
    Ca[14C]O2[18O]   2.586e-21   2.590e-21   -20.587   -20.587     0.001     (0)  
-   H[14C]O[18O]2-   1.486e-21   1.359e-21   -20.828   -20.867    -0.039     (0)  
    H[14C][18O]2O-   1.486e-21   1.359e-21   -20.828   -20.867    -0.039     (0)  
    H[14C][18O]O[18O]-   1.486e-21   1.359e-21   -20.828   -20.867    -0.039     (0)  
+   H[14C]O[18O]2-   1.486e-21   1.359e-21   -20.828   -20.867    -0.039     (0)  
    [14C]O2[18O]-2   1.327e-21   9.293e-22   -20.877   -21.032    -0.155     (0)  
 [18O](-2)     1.109e-01
    H2[18O]         1.108e-01   1.991e-03    -0.955    -2.701    -1.746     (0)  
    HCO2[18O]-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    HC[18O]O2-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
+   HCO[18O]O-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-[18O](0)      1.333e-16
-   O[18O]          1.331e-16   1.333e-16   -15.876   -15.875     0.001     (0)  
-   [18O]2          1.328e-19   1.330e-19   -18.877   -18.876     0.001     (0)  
+[18O](0)      1.941e-15
+   O[18O]          1.937e-15   1.940e-15   -14.713   -14.712     0.001     (0)  
+   [18O]2          1.932e-18   1.935e-18   -17.714   -17.713     0.001     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
   [13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
-  [13C]H4(g)     -122.92   -125.78   -2.86  [13C]H4
+  [13C]H4(g)     -125.24   -128.10   -2.86  [13C]H4
   [13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
   [13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
   [14C][18O]2(g)  -20.01    -21.51   -1.50  [14C][18O]2
-  [14C]H4(g)     -134.07   -136.93   -2.86  [14C]H4
+  [14C]H4(g)     -136.39   -139.25   -2.86  [14C]H4
   [14C]O2(g)      -14.64    -16.11   -1.47  [14C]O2
   [14C]O[18O](g)  -17.02    -18.81   -1.79  [14C]O[18O]
-  [18O]2(g)       -16.59    -18.88   -2.29  [18O]2
+  [18O]2(g)       -15.42    -17.71   -2.29  [18O]2
   C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
   Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
   Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
@@ -52890,14 +52880,14 @@ O(0)          6.697e-14
   CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
   CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
   Calcite          -0.01     -8.49   -8.48  CaCO3
-  CH4(g)         -120.96   -123.82   -2.86  CH4
+  CH4(g)         -123.29   -126.15   -2.86  CH4
   CO2(g)           -1.53     -3.00   -1.47  CO2
   CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-  H2(g)           -36.30    -39.45   -3.15  H2
+  H2(g)           -36.88    -40.03   -3.15  H2
   H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
   H2O(g)           -1.51     -0.00    1.51  H2O
-  O2(g)           -10.58    -13.48   -2.89  O2
-  O[18O](g)       -13.28    -16.18   -2.89  O[18O]
+  O2(g)            -9.42    -12.31   -2.89  O2
+  O[18O](g)       -12.12    -15.01   -2.89  O[18O]
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -52961,23 +52951,23 @@ Calcite                                     4.61e-02
 
      R(18O)              	 1.99521e-03	        -4.9828  permil    
      R(13C)              	 1.11490e-02	        -2.7867  permil    
-     R(14C)              	 7.83479e-14	         6.6629  pmc       
+     R(14C)              	 7.83484e-14	         6.6629  pmc       
      R(18O) H2O(l)       	 1.99521e-03	        -4.9843  permil    
      R(18O) OH-          	 1.92124e-03	        -41.872  permil    
      R(18O) H3O+         	 2.04134e-03	         18.024  permil    
      R(18O) O2(aq)       	 1.99521e-03	        -4.9843  permil    
      R(13C) CO2(aq)      	 1.10693e-02	        -9.9234  permil    
-     R(14C) CO2(aq)      	 7.72297e-14	         6.5678  pmc       
+     R(14C) CO2(aq)      	 7.72302e-14	         6.5678  pmc       
      R(18O) CO2(aq)      	 2.07917e-03	          36.89  permil    
      R(18O) HCO3-        	 1.99521e-03	        -4.9843  permil    
      R(13C) HCO3-        	 1.11656e-02	        -1.3098  permil    
-     R(14C) HCO3-        	 7.85793e-14	         6.6826  pmc       
+     R(14C) HCO3-        	 7.85798e-14	         6.6826  pmc       
      R(18O) CO3-2        	 1.99521e-03	        -4.9843  permil    
      R(13C) CO3-2        	 1.11495e-02	         -2.743  permil    
-     R(14C) CO3-2        	 7.83539e-14	         6.6634  pmc       
+     R(14C) CO3-2        	 7.83544e-14	         6.6634  pmc       
      R(18O) Calcite      	 2.05265e-03	         23.662  permil    
      R(13C) Calcite      	 1.11877e-02	        0.66825  permil    
-     R(14C) Calcite      	 7.88909e-14	          6.709  pmc       
+     R(14C) Calcite      	 7.88914e-14	         6.7091  pmc       
 
 --------------------------------Isotope Alphas---------------------------------
 
@@ -52987,12 +52977,12 @@ Calcite                                     4.61e-02
 
 Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
 Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
-Alpha 18O O2(aq)/H2O(l)                           1    -2.261e-09             0
+Alpha 18O O2(aq)/H2O(l)                           1   -2.2466e-09             0
 Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1   -2.5535e-12             0
+Alpha 18O HCO3-/H2O(l)                            1   -4.5519e-12             0
 Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
 Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1   -1.5463e-09             0
+Alpha 18O CO3-2/H2O(l)                            1    -1.697e-09             0
 Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
 Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
 Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
@@ -53012,14 +53002,14 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.989      Charge balance
-                                       pe  =  11.219      Adjusted to redox equilibrium
+                                       pe  =  11.454      Adjusted to redox equilibrium
                         Activity of water  =   0.998
                  Ionic strength (mol/kgw)  =   7.138e-03
                        Mass of water (kg)  =   9.971e-01
                  Total alkalinity (eq/kg)  =   4.902e-03
                        Total CO2 (mol/kg)  =   5.840e-03
                          Temperature (°C)  =  25.00
-                  Electrical balance (eq)  =   1.821e-13
+                  Electrical balance (eq)  =   3.125e-13
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
                                Iterations  =   2
                                   Total H  = 1.110126e+02
@@ -53034,24 +53024,24 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
    OH-             1.063e-07   9.713e-08    -6.973    -7.013    -0.039     (0)  
    H2O             5.556e+01   9.980e-01     1.745    -0.001     0.000     18.07
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -124.260  -124.260     0.001     (0)  
+   CH4             0.000e+00   0.000e+00  -126.147  -126.146     0.001     (0)  
 C(4)          5.840e-03
    HCO3-           4.703e-03   4.303e-03    -2.328    -2.366    -0.039     (0)  
    CO2             9.958e-04   9.974e-04    -3.002    -3.001     0.001     (0)  
    CaHCO3+         9.932e-05   9.111e-05    -4.003    -4.040    -0.037     (0)  
    HCO2[18O]-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    HC[18O]O2-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
+   HCO[18O]O-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    CaCO3           5.461e-06   5.470e-06    -5.263    -5.262     0.001     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CO3-2           2.801e-06   1.962e-06    -5.553    -5.707    -0.155     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
+   HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HCO[18O]2-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HC[18O]2O-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
-   HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    CO2[18O]-2      1.677e-08   1.175e-08    -7.776    -7.930    -0.155     (0)  
 Ca            2.451e-03
    Ca+2            2.345e-03   1.659e-03    -2.630    -2.780    -0.150     (0)  
@@ -53059,81 +53049,81 @@ Ca            2.451e-03
    CaCO3           5.461e-06   5.470e-06    -5.263    -5.262     0.001     (0)  
    CaH[13C]O3+     1.109e-06   1.017e-06    -5.955    -5.993    -0.037     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    Ca[13C]O3       6.088e-08   6.098e-08    -7.216    -7.215     0.001     (0)  
    CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-H(0)          5.466e-40
-   H2              2.733e-40   2.738e-40   -39.563   -39.563     0.001     (0)  
-O(0)          1.110e-13
-   O2              5.530e-14   5.540e-14   -13.257   -13.257     0.001     (0)  
-   O[18O]          2.207e-16   2.210e-16   -15.656   -15.656     0.001     (0)  
+H(0)          0.000e+00
+   H2              0.000e+00   0.000e+00   -40.035   -40.034     0.001     (0)  
+O(0)          9.749e-13
+   O2              4.855e-13   4.863e-13   -12.314   -12.313     0.001     (0)  
+   O[18O]          1.937e-15   1.941e-15   -14.713   -14.712     0.001     (0)  
 [13C](-4)     0.000e+00
-   [13C]H4         0.000e+00   0.000e+00  -126.216  -126.215     0.001     (0)  
+   [13C]H4         0.000e+00   0.000e+00  -128.103  -128.102     0.001     (0)  
 [13C](4)      6.511e-05
    H[13C]O3-       5.252e-05   4.805e-05    -4.280    -4.318    -0.039     (0)  
    [13C]O2         1.102e-05   1.104e-05    -4.958    -4.957     0.001     (0)  
    CaH[13C]O3+     1.109e-06   1.017e-06    -5.955    -5.993    -0.037     (0)  
    H[13C]O2[18O]-   1.048e-07   9.586e-08    -6.980    -7.018    -0.039     (0)  
-   H[13C]O[18O]O-   1.048e-07   9.586e-08    -6.980    -7.018    -0.039     (0)  
    H[13C][18O]O2-   1.048e-07   9.586e-08    -6.980    -7.018    -0.039     (0)  
+   H[13C]O[18O]O-   1.048e-07   9.586e-08    -6.980    -7.018    -0.039     (0)  
    Ca[13C]O3       6.088e-08   6.098e-08    -7.216    -7.215     0.001     (0)  
    [13C]O[18O]     4.584e-08   4.591e-08    -7.339    -7.338     0.001     (0)  
    [13C]O3-2       3.123e-08   2.188e-08    -7.505    -7.660    -0.155     (0)  
-   CaH[13C]O2[18O]+   2.213e-09   2.030e-09    -8.655    -8.693    -0.037     (0)  
    CaH[13C]O[18O]O+   2.213e-09   2.030e-09    -8.655    -8.693    -0.037     (0)  
    CaH[13C][18O]O2+   2.213e-09   2.030e-09    -8.655    -8.693    -0.037     (0)  
+   CaH[13C]O2[18O]+   2.213e-09   2.030e-09    -8.655    -8.693    -0.037     (0)  
    Ca[13C]O2[18O]   3.644e-10   3.650e-10    -9.438    -9.438     0.001     (0)  
-   H[13C]O[18O]2-   2.091e-10   1.913e-10    -9.680    -9.718    -0.039     (0)  
-   H[13C][18O]2O-   2.091e-10   1.913e-10    -9.680    -9.718    -0.039     (0)  
    H[13C][18O]O[18O]-   2.091e-10   1.913e-10    -9.680    -9.718    -0.039     (0)  
+   H[13C][18O]2O-   2.091e-10   1.913e-10    -9.680    -9.718    -0.039     (0)  
+   H[13C]O[18O]2-   2.091e-10   1.913e-10    -9.680    -9.718    -0.039     (0)  
    [13C]O2[18O]-2   1.869e-10   1.310e-10    -9.728    -9.883    -0.155     (0)  
 [14C](-4)     0.000e+00
-   [14C]H4         0.000e+00   0.000e+00  -137.372  -137.372     0.001     (0)  
+   [14C]H4         0.000e+00   0.000e+00  -139.259  -139.259     0.001     (0)  
 [14C](4)      4.575e-16
    H[14C]O3-       3.696e-16   3.381e-16   -15.432   -15.471    -0.039     (0)  
    [14C]O2         7.691e-17   7.703e-17   -16.114   -16.113     0.001     (0)  
-   CaH[14C]O3+     7.805e-18   7.159e-18   -17.108   -17.145    -0.037     (0)  
-   H[14C]O2[18O]-   7.374e-19   6.746e-19   -18.132   -18.171    -0.039     (0)  
-   H[14C]O[18O]O-   7.374e-19   6.746e-19   -18.132   -18.171    -0.039     (0)  
+   CaH[14C]O3+     7.805e-18   7.160e-18   -17.108   -17.145    -0.037     (0)  
    H[14C][18O]O2-   7.374e-19   6.746e-19   -18.132   -18.171    -0.039     (0)  
+   H[14C]O[18O]O-   7.374e-19   6.746e-19   -18.132   -18.171    -0.039     (0)  
+   H[14C]O2[18O]-   7.374e-19   6.746e-19   -18.132   -18.171    -0.039     (0)  
    Ca[14C]O3       4.279e-19   4.286e-19   -18.369   -18.368     0.001     (0)  
    [14C]O[18O]     3.198e-19   3.203e-19   -18.495   -18.494     0.001     (0)  
    [14C]O3-2       2.195e-19   1.538e-19   -18.659   -18.813    -0.155     (0)  
    CaH[14C]O2[18O]+   1.557e-20   1.428e-20   -19.808   -19.845    -0.037     (0)  
-   CaH[14C]O[18O]O+   1.557e-20   1.428e-20   -19.808   -19.845    -0.037     (0)  
    CaH[14C][18O]O2+   1.557e-20   1.428e-20   -19.808   -19.845    -0.037     (0)  
+   CaH[14C]O[18O]O+   1.557e-20   1.428e-20   -19.808   -19.845    -0.037     (0)  
    Ca[14C]O2[18O]   2.561e-21   2.565e-21   -20.592   -20.591     0.001     (0)  
+   H[14C][18O]O[18O]-   1.471e-21   1.346e-21   -20.832   -20.871    -0.039     (0)  
    H[14C]O[18O]2-   1.471e-21   1.346e-21   -20.832   -20.871    -0.039     (0)  
    H[14C][18O]2O-   1.471e-21   1.346e-21   -20.832   -20.871    -0.039     (0)  
-   H[14C][18O]O[18O]-   1.471e-21   1.346e-21   -20.832   -20.871    -0.039     (0)  
    [14C]O2[18O]-2   1.314e-21   9.203e-22   -20.881   -21.036    -0.155     (0)  
 [18O](-2)     1.109e-01
    H2[18O]         1.108e-01   1.991e-03    -0.955    -2.701    -1.746     (0)  
    HCO2[18O]-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    HC[18O]O2-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
+   HCO[18O]O-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-[18O](0)      2.211e-16
-   O[18O]          2.207e-16   2.210e-16   -15.656   -15.656     0.001     (0)  
-   [18O]2          2.202e-19   2.205e-19   -18.657   -18.657     0.001     (0)  
+   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+[18O](0)      1.941e-15
+   O[18O]          1.937e-15   1.941e-15   -14.713   -14.712     0.001     (0)  
+   [18O]2          1.933e-18   1.936e-18   -17.714   -17.713     0.001     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
   [13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
-  [13C]H4(g)     -123.36   -126.22   -2.86  [13C]H4
+  [13C]H4(g)     -125.24   -128.10   -2.86  [13C]H4
   [13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
   [13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
   [14C][18O]2(g)  -20.01    -21.51   -1.50  [14C][18O]2
-  [14C]H4(g)     -134.51   -137.37   -2.86  [14C]H4
+  [14C]H4(g)     -136.40   -139.26   -2.86  [14C]H4
   [14C]O2(g)      -14.64    -16.11   -1.47  [14C]O2
   [14C]O[18O](g)  -17.03    -18.81   -1.79  [14C]O[18O]
-  [18O]2(g)       -16.37    -18.66   -2.29  [18O]2
+  [18O]2(g)       -15.42    -17.71   -2.29  [18O]2
   C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
   Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
   Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
@@ -53147,14 +53137,14 @@ O(0)          1.110e-13
   CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
   CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
   Calcite          -0.01     -8.49   -8.48  CaCO3
-  CH4(g)         -121.40   -124.26   -2.86  CH4
+  CH4(g)         -123.29   -126.15   -2.86  CH4
   CO2(g)           -1.53     -3.00   -1.47  CO2
   CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-  H2(g)           -36.41    -39.56   -3.15  H2
+  H2(g)           -36.88    -40.03   -3.15  H2
   H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
   H2O(g)           -1.51     -0.00    1.51  H2O
-  O2(g)           -10.36    -13.26   -2.89  O2
-  O[18O](g)       -13.06    -15.96   -2.89  O[18O]
+  O2(g)            -9.42    -12.31   -2.89  O2
+  O[18O](g)       -12.12    -15.01   -2.89  O[18O]
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -53218,23 +53208,23 @@ Calcite                                     4.66e-02
 
      R(18O)              	 1.99521e-03	        -4.9827  permil    
      R(13C)              	 1.11492e-02	        -2.7734  permil    
-     R(14C)              	 7.76003e-14	         6.5993  pmc       
+     R(14C)              	 7.76008e-14	         6.5993  pmc       
      R(18O) H2O(l)       	 1.99521e-03	        -4.9842  permil    
      R(18O) OH-          	 1.92124e-03	        -41.872  permil    
      R(18O) H3O+         	 2.04134e-03	         18.024  permil    
      R(18O) O2(aq)       	 1.99521e-03	        -4.9842  permil    
      R(13C) CO2(aq)      	 1.10694e-02	        -9.9101  permil    
-     R(14C) CO2(aq)      	 7.64928e-14	         6.5051  pmc       
+     R(14C) CO2(aq)      	 7.64933e-14	         6.5052  pmc       
      R(18O) CO2(aq)      	 2.07917e-03	          36.89  permil    
      R(18O) HCO3-        	 1.99521e-03	        -4.9842  permil    
      R(13C) HCO3-        	 1.11657e-02	        -1.2964  permil    
-     R(14C) HCO3-        	 7.78295e-14	         6.6188  pmc       
+     R(14C) HCO3-        	 7.78300e-14	         6.6188  pmc       
      R(18O) CO3-2        	 1.99521e-03	        -4.9842  permil    
      R(13C) CO3-2        	 1.11497e-02	        -2.7297  permil    
-     R(14C) CO3-2        	 7.76063e-14	         6.5998  pmc       
+     R(14C) CO3-2        	 7.76068e-14	         6.5998  pmc       
      R(18O) Calcite      	 2.05265e-03	         23.662  permil    
      R(13C) Calcite      	 1.11878e-02	        0.68164  permil    
-     R(14C) Calcite      	 7.81382e-14	          6.645  pmc       
+     R(14C) Calcite      	 7.81387e-14	         6.6451  pmc       
 
 --------------------------------Isotope Alphas---------------------------------
 
@@ -53244,12 +53234,12 @@ Calcite                                     4.66e-02
 
 Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
 Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
-Alpha 18O O2(aq)/H2O(l)                           1   -2.2632e-09             0
+Alpha 18O O2(aq)/H2O(l)                           1   -2.2795e-09             0
 Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1    -4.996e-12             0
+Alpha 18O HCO3-/H2O(l)                            1   -8.8818e-13             0
 Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
 Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1   -1.6187e-09             0
+Alpha 18O CO3-2/H2O(l)                            1   -1.6317e-09             0
 Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
 Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
 Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
@@ -53269,14 +53259,14 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.989      Charge balance
-                                       pe  =  11.245      Adjusted to redox equilibrium
+                                       pe  =  11.458      Adjusted to redox equilibrium
                         Activity of water  =   0.998
                  Ionic strength (mol/kgw)  =   7.138e-03
                        Mass of water (kg)  =   9.971e-01
                  Total alkalinity (eq/kg)  =   4.902e-03
                        Total CO2 (mol/kg)  =   5.840e-03
                          Temperature (°C)  =  25.00
-                  Electrical balance (eq)  =   1.821e-13
+                  Electrical balance (eq)  =   3.125e-13
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
                                Iterations  =   2
                                   Total H  = 1.110126e+02
@@ -53291,14 +53281,14 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
    OH-             1.063e-07   9.713e-08    -6.973    -7.013    -0.039     (0)  
    H2O             5.556e+01   9.980e-01     1.745    -0.001     0.000     18.07
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -124.471  -124.470     0.001     (0)  
+   CH4             0.000e+00   0.000e+00  -126.175  -126.174     0.001     (0)  
 C(4)          5.840e-03
    HCO3-           4.703e-03   4.303e-03    -2.328    -2.366    -0.039     (0)  
    CO2             9.958e-04   9.974e-04    -3.002    -3.001     0.001     (0)  
    CaHCO3+         9.932e-05   9.111e-05    -4.003    -4.040    -0.037     (0)  
-   HCO2[18O]-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    HC[18O]O2-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
+   HCO[18O]O-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
+   HCO2[18O]-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    CaCO3           5.461e-06   5.470e-06    -5.263    -5.262     0.001     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CO3-2           2.801e-06   1.962e-06    -5.553    -5.707    -0.155     (0)  
@@ -53306,9 +53296,9 @@ C(4)          5.840e-03
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
+   HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HCO[18O]2-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HC[18O]2O-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
-   HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    CO2[18O]-2      1.677e-08   1.175e-08    -7.776    -7.930    -0.155     (0)  
 Ca            2.451e-03
    Ca+2            2.345e-03   1.659e-03    -2.630    -2.780    -0.150     (0)  
@@ -53316,50 +53306,50 @@ Ca            2.451e-03
    CaCO3           5.461e-06   5.470e-06    -5.263    -5.262     0.001     (0)  
    CaH[13C]O3+     1.109e-06   1.017e-06    -5.955    -5.993    -0.037     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    Ca[13C]O3       6.088e-08   6.098e-08    -7.216    -7.215     0.001     (0)  
    CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-H(0)          4.842e-40
-   H2              2.421e-40   2.425e-40   -39.616   -39.615     0.001     (0)  
-O(0)          1.415e-13
-   O2              7.049e-14   7.060e-14   -13.152   -13.151     0.001     (0)  
-   O[18O]          2.813e-16   2.817e-16   -15.551   -15.550     0.001     (0)  
+H(0)          0.000e+00
+   H2              0.000e+00   0.000e+00   -40.042   -40.041     0.001     (0)  
+O(0)          1.006e-12
+   O2              5.012e-13   5.020e-13   -12.300   -12.299     0.001     (0)  
+   O[18O]          2.000e-15   2.003e-15   -14.699   -14.698     0.001     (0)  
 [13C](-4)     0.000e+00
-   [13C]H4         0.000e+00   0.000e+00  -126.427  -126.426     0.001     (0)  
+   [13C]H4         0.000e+00   0.000e+00  -128.131  -128.130     0.001     (0)  
 [13C](4)      6.511e-05
    H[13C]O3-       5.252e-05   4.805e-05    -4.280    -4.318    -0.039     (0)  
    [13C]O2         1.102e-05   1.104e-05    -4.958    -4.957     0.001     (0)  
    CaH[13C]O3+     1.109e-06   1.017e-06    -5.955    -5.993    -0.037     (0)  
-   H[13C]O2[18O]-   1.048e-07   9.586e-08    -6.980    -7.018    -0.039     (0)  
-   H[13C]O[18O]O-   1.048e-07   9.586e-08    -6.980    -7.018    -0.039     (0)  
    H[13C][18O]O2-   1.048e-07   9.586e-08    -6.980    -7.018    -0.039     (0)  
+   H[13C]O[18O]O-   1.048e-07   9.586e-08    -6.980    -7.018    -0.039     (0)  
+   H[13C]O2[18O]-   1.048e-07   9.586e-08    -6.980    -7.018    -0.039     (0)  
    Ca[13C]O3       6.088e-08   6.098e-08    -7.216    -7.215     0.001     (0)  
    [13C]O[18O]     4.584e-08   4.591e-08    -7.339    -7.338     0.001     (0)  
    [13C]O3-2       3.123e-08   2.188e-08    -7.505    -7.660    -0.155     (0)  
+   CaH[13C][18O]O2+   2.213e-09   2.030e-09    -8.655    -8.693    -0.037     (0)  
    CaH[13C]O2[18O]+   2.213e-09   2.030e-09    -8.655    -8.693    -0.037     (0)  
    CaH[13C]O[18O]O+   2.213e-09   2.030e-09    -8.655    -8.693    -0.037     (0)  
-   CaH[13C][18O]O2+   2.213e-09   2.030e-09    -8.655    -8.693    -0.037     (0)  
    Ca[13C]O2[18O]   3.644e-10   3.650e-10    -9.438    -9.438     0.001     (0)  
-   H[13C]O[18O]2-   2.091e-10   1.913e-10    -9.680    -9.718    -0.039     (0)  
-   H[13C][18O]2O-   2.091e-10   1.913e-10    -9.680    -9.718    -0.039     (0)  
    H[13C][18O]O[18O]-   2.091e-10   1.913e-10    -9.680    -9.718    -0.039     (0)  
+   H[13C][18O]2O-   2.091e-10   1.913e-10    -9.680    -9.718    -0.039     (0)  
+   H[13C]O[18O]2-   2.091e-10   1.913e-10    -9.680    -9.718    -0.039     (0)  
    [13C]O2[18O]-2   1.869e-10   1.310e-10    -9.728    -9.883    -0.155     (0)  
 [14C](-4)     0.000e+00
-   [14C]H4         0.000e+00   0.000e+00  -137.587  -137.587     0.001     (0)  
+   [14C]H4         0.000e+00   0.000e+00  -139.291  -139.290     0.001     (0)  
 [14C](4)      4.532e-16
    H[14C]O3-       3.661e-16   3.349e-16   -15.436   -15.475    -0.039     (0)  
    [14C]O2         7.617e-17   7.630e-17   -16.118   -16.117     0.001     (0)  
    CaH[14C]O3+     7.730e-18   7.091e-18   -17.112   -17.149    -0.037     (0)  
-   H[14C]O2[18O]-   7.304e-19   6.682e-19   -18.136   -18.175    -0.039     (0)  
-   H[14C]O[18O]O-   7.304e-19   6.682e-19   -18.136   -18.175    -0.039     (0)  
    H[14C][18O]O2-   7.304e-19   6.682e-19   -18.136   -18.175    -0.039     (0)  
+   H[14C]O[18O]O-   7.304e-19   6.682e-19   -18.136   -18.175    -0.039     (0)  
+   H[14C]O2[18O]-   7.304e-19   6.682e-19   -18.136   -18.175    -0.039     (0)  
    Ca[14C]O3       4.238e-19   4.245e-19   -18.373   -18.372     0.001     (0)  
    [14C]O[18O]     3.167e-19   3.173e-19   -18.499   -18.499     0.001     (0)  
    [14C]O3-2       2.174e-19   1.523e-19   -18.663   -18.817    -0.155     (0)  
    CaH[14C]O2[18O]+   1.542e-20   1.415e-20   -19.812   -19.849    -0.037     (0)  
-   CaH[14C]O[18O]O+   1.542e-20   1.415e-20   -19.812   -19.849    -0.037     (0)  
    CaH[14C][18O]O2+   1.542e-20   1.415e-20   -19.812   -19.849    -0.037     (0)  
+   CaH[14C]O[18O]O+   1.542e-20   1.415e-20   -19.812   -19.849    -0.037     (0)  
    Ca[14C]O2[18O]   2.537e-21   2.541e-21   -20.596   -20.595     0.001     (0)  
    H[14C]O[18O]2-   1.457e-21   1.333e-21   -20.836   -20.875    -0.039     (0)  
    H[14C][18O]2O-   1.457e-21   1.333e-21   -20.836   -20.875    -0.039     (0)  
@@ -53368,29 +53358,29 @@ O(0)          1.415e-13
 [18O](-2)     1.109e-01
    H2[18O]         1.108e-01   1.991e-03    -0.955    -2.701    -1.746     (0)  
    HCO2[18O]-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    HC[18O]O2-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
+   HCO[18O]O-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-[18O](0)      2.818e-16
-   O[18O]          2.813e-16   2.817e-16   -15.551   -15.550     0.001     (0)  
-   [18O]2          2.806e-19   2.811e-19   -18.552   -18.551     0.001     (0)  
+[18O](0)      2.004e-15
+   O[18O]          2.000e-15   2.003e-15   -14.699   -14.698     0.001     (0)  
+   [18O]2          1.995e-18   1.998e-18   -17.700   -17.699     0.001     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
   [13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
-  [13C]H4(g)     -123.57   -126.43   -2.86  [13C]H4
+  [13C]H4(g)     -125.27   -128.13   -2.86  [13C]H4
   [13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
   [13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
   [14C][18O]2(g)  -20.01    -21.52   -1.50  [14C][18O]2
-  [14C]H4(g)     -134.73   -137.59   -2.86  [14C]H4
+  [14C]H4(g)     -136.43   -139.29   -2.86  [14C]H4
   [14C]O2(g)      -14.65    -16.12   -1.47  [14C]O2
   [14C]O[18O](g)  -17.03    -18.82   -1.79  [14C]O[18O]
-  [18O]2(g)       -16.26    -18.55   -2.29  [18O]2
+  [18O]2(g)       -15.41    -17.70   -2.29  [18O]2
   C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
   Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
   Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
@@ -53404,14 +53394,14 @@ O(0)          1.415e-13
   CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
   CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
   Calcite          -0.01     -8.49   -8.48  CaCO3
-  CH4(g)         -121.61   -124.47   -2.86  CH4
+  CH4(g)         -123.31   -126.17   -2.86  CH4
   CO2(g)           -1.53     -3.00   -1.47  CO2
   CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-  H2(g)           -36.47    -39.62   -3.15  H2
+  H2(g)           -36.89    -40.04   -3.15  H2
   H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
   H2O(g)           -1.51     -0.00    1.51  H2O
-  O2(g)           -10.26    -13.15   -2.89  O2
-  O[18O](g)       -12.96    -15.85   -2.89  O[18O]
+  O2(g)            -9.41    -12.30   -2.89  O2
+  O[18O](g)       -12.11    -15.00   -2.89  O[18O]
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -53475,23 +53465,23 @@ Calcite                                     4.71e-02
 
      R(18O)              	 1.99521e-03	        -4.9825  permil    
      R(13C)              	 1.11493e-02	        -2.7603  permil    
-     R(14C)              	 7.68669e-14	         6.5369  pmc       
+     R(14C)              	 7.68674e-14	          6.537  pmc       
      R(18O) H2O(l)       	 1.99521e-03	         -4.984  permil    
      R(18O) OH-          	 1.92124e-03	        -41.872  permil    
      R(18O) H3O+         	 2.04134e-03	         18.024  permil    
      R(18O) O2(aq)       	 1.99521e-03	         -4.984  permil    
      R(13C) CO2(aq)      	 1.10695e-02	        -9.8971  permil    
-     R(14C) CO2(aq)      	 7.57699e-14	         6.4436  pmc       
+     R(14C) CO2(aq)      	 7.57704e-14	         6.4437  pmc       
      R(18O) CO2(aq)      	 2.07917e-03	          36.89  permil    
      R(18O) HCO3-        	 1.99521e-03	         -4.984  permil    
      R(13C) HCO3-        	 1.11659e-02	        -1.2833  permil    
-     R(14C) HCO3-        	 7.70940e-14	         6.5562  pmc       
+     R(14C) HCO3-        	 7.70945e-14	         6.5563  pmc       
      R(18O) CO3-2        	 1.99521e-03	         -4.984  permil    
      R(13C) CO3-2        	 1.11498e-02	        -2.7166  permil    
-     R(14C) CO3-2        	 7.68729e-14	         6.5374  pmc       
+     R(14C) CO3-2        	 7.68734e-14	         6.5375  pmc       
      R(18O) Calcite      	 2.05265e-03	         23.663  permil    
      R(13C) Calcite      	 1.11880e-02	        0.69477  permil    
-     R(14C) Calcite      	 7.73997e-14	         6.5822  pmc       
+     R(14C) Calcite      	 7.74002e-14	         6.5823  pmc       
 
 --------------------------------Isotope Alphas---------------------------------
 
@@ -53501,12 +53491,12 @@ Calcite                                     4.71e-02
 
 Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
 Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
-Alpha 18O O2(aq)/H2O(l)                           1   -2.2444e-09             0
+Alpha 18O O2(aq)/H2O(l)                           1   -2.2297e-09             0
 Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1   -2.5535e-12             0
+Alpha 18O HCO3-/H2O(l)                            1   -3.8858e-12             0
 Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
 Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1   -1.8665e-09             0
+Alpha 18O CO3-2/H2O(l)                            1   -1.7443e-09             0
 Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
 Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
 Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
@@ -53526,14 +53516,14 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.989      Charge balance
-                                       pe  =  11.218      Adjusted to redox equilibrium
+                                       pe  =  11.453      Adjusted to redox equilibrium
                         Activity of water  =   0.998
                  Ionic strength (mol/kgw)  =   7.138e-03
                        Mass of water (kg)  =   9.971e-01
                  Total alkalinity (eq/kg)  =   4.902e-03
                        Total CO2 (mol/kg)  =   5.840e-03
                          Temperature (°C)  =  25.00
-                  Electrical balance (eq)  =   1.821e-13
+                  Electrical balance (eq)  =   3.125e-13
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
                                Iterations  =   2
                                   Total H  = 1.110126e+02
@@ -53548,24 +53538,24 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
    OH-             1.063e-07   9.713e-08    -6.973    -7.013    -0.039     (0)  
    H2O             5.556e+01   9.980e-01     1.745    -0.001     0.000     18.07
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -124.259  -124.259     0.001     (0)  
+   CH4             0.000e+00   0.000e+00  -126.135  -126.135     0.001     (0)  
 C(4)          5.840e-03
    HCO3-           4.703e-03   4.303e-03    -2.328    -2.366    -0.039     (0)  
    CO2             9.958e-04   9.974e-04    -3.002    -3.001     0.001     (0)  
    CaHCO3+         9.932e-05   9.111e-05    -4.003    -4.040    -0.037     (0)  
-   HCO2[18O]-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    HCO[18O]O-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
+   HCO2[18O]-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    HC[18O]O2-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    CaCO3           5.461e-06   5.470e-06    -5.263    -5.262     0.001     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CO3-2           2.801e-06   1.962e-06    -5.553    -5.707    -0.155     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
+   HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HCO[18O]2-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HC[18O]2O-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
-   HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    CO2[18O]-2      1.677e-08   1.175e-08    -7.776    -7.930    -0.155     (0)  
 Ca            2.451e-03
    Ca+2            2.345e-03   1.659e-03    -2.630    -2.780    -0.150     (0)  
@@ -53573,23 +53563,23 @@ Ca            2.451e-03
    CaCO3           5.461e-06   5.470e-06    -5.263    -5.262     0.001     (0)  
    CaH[13C]O3+     1.109e-06   1.017e-06    -5.955    -5.993    -0.037     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    Ca[13C]O3       6.088e-08   6.098e-08    -7.215    -7.215     0.001     (0)  
    CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-H(0)          5.469e-40
-   H2              2.735e-40   2.739e-40   -39.563   -39.562     0.001     (0)  
-O(0)          1.109e-13
-   O2              5.525e-14   5.534e-14   -13.258   -13.257     0.001     (0)  
-   O[18O]          2.205e-16   2.208e-16   -15.657   -15.656     0.001     (0)  
+H(0)          0.000e+00
+   H2              0.000e+00   0.000e+00   -40.032   -40.031     0.001     (0)  
+O(0)          9.617e-13
+   O2              4.789e-13   4.797e-13   -12.320   -12.319     0.001     (0)  
+   O[18O]          1.911e-15   1.914e-15   -14.719   -14.718     0.001     (0)  
 [13C](-4)     0.000e+00
-   [13C]H4         0.000e+00   0.000e+00  -126.215  -126.215     0.001     (0)  
+   [13C]H4         0.000e+00   0.000e+00  -128.091  -128.090     0.001     (0)  
 [13C](4)      6.511e-05
    H[13C]O3-       5.252e-05   4.805e-05    -4.280    -4.318    -0.039     (0)  
    [13C]O2         1.102e-05   1.104e-05    -4.958    -4.957     0.001     (0)  
    CaH[13C]O3+     1.109e-06   1.017e-06    -5.955    -5.993    -0.037     (0)  
-   H[13C]O2[18O]-   1.048e-07   9.586e-08    -6.980    -7.018    -0.039     (0)  
    H[13C]O[18O]O-   1.048e-07   9.586e-08    -6.980    -7.018    -0.039     (0)  
+   H[13C]O2[18O]-   1.048e-07   9.586e-08    -6.980    -7.018    -0.039     (0)  
    H[13C][18O]O2-   1.048e-07   9.586e-08    -6.980    -7.018    -0.039     (0)  
    Ca[13C]O3       6.088e-08   6.098e-08    -7.215    -7.215     0.001     (0)  
    [13C]O[18O]     4.584e-08   4.591e-08    -7.339    -7.338     0.001     (0)  
@@ -53598,56 +53588,56 @@ O(0)          1.109e-13
    CaH[13C]O[18O]O+   2.213e-09   2.030e-09    -8.655    -8.693    -0.037     (0)  
    CaH[13C][18O]O2+   2.213e-09   2.030e-09    -8.655    -8.693    -0.037     (0)  
    Ca[13C]O2[18O]   3.644e-10   3.650e-10    -9.438    -9.438     0.001     (0)  
-   H[13C]O[18O]2-   2.091e-10   1.913e-10    -9.680    -9.718    -0.039     (0)  
-   H[13C][18O]2O-   2.091e-10   1.913e-10    -9.680    -9.718    -0.039     (0)  
    H[13C][18O]O[18O]-   2.091e-10   1.913e-10    -9.680    -9.718    -0.039     (0)  
+   H[13C][18O]2O-   2.091e-10   1.913e-10    -9.680    -9.718    -0.039     (0)  
+   H[13C]O[18O]2-   2.091e-10   1.913e-10    -9.680    -9.718    -0.039     (0)  
    [13C]O2[18O]-2   1.869e-10   1.310e-10    -9.728    -9.883    -0.155     (0)  
 [14C](-4)     0.000e+00
-   [14C]H4         0.000e+00   0.000e+00  -137.380  -137.379     0.001     (0)  
+   [14C]H4         0.000e+00   0.000e+00  -139.256  -139.255     0.001     (0)  
 [14C](4)      4.489e-16
    H[14C]O3-       3.626e-16   3.317e-16   -15.441   -15.479    -0.039     (0)  
    [14C]O2         7.545e-17   7.558e-17   -16.122   -16.122     0.001     (0)  
    CaH[14C]O3+     7.657e-18   7.024e-18   -17.116   -17.153    -0.037     (0)  
-   H[14C]O2[18O]-   7.235e-19   6.619e-19   -18.141   -18.179    -0.039     (0)  
-   H[14C]O[18O]O-   7.235e-19   6.619e-19   -18.141   -18.179    -0.039     (0)  
    H[14C][18O]O2-   7.235e-19   6.619e-19   -18.141   -18.179    -0.039     (0)  
+   H[14C]O[18O]O-   7.235e-19   6.619e-19   -18.141   -18.179    -0.039     (0)  
+   H[14C]O2[18O]-   7.235e-19   6.619e-19   -18.141   -18.179    -0.039     (0)  
    Ca[14C]O3       4.198e-19   4.205e-19   -18.377   -18.376     0.001     (0)  
    [14C]O[18O]     3.138e-19   3.143e-19   -18.503   -18.503     0.001     (0)  
    [14C]O3-2       2.153e-19   1.509e-19   -18.667   -18.821    -0.155     (0)  
    CaH[14C]O2[18O]+   1.528e-20   1.401e-20   -19.816   -19.853    -0.037     (0)  
-   CaH[14C]O[18O]O+   1.528e-20   1.401e-20   -19.816   -19.853    -0.037     (0)  
    CaH[14C][18O]O2+   1.528e-20   1.401e-20   -19.816   -19.853    -0.037     (0)  
+   CaH[14C]O[18O]O+   1.528e-20   1.401e-20   -19.816   -19.853    -0.037     (0)  
    Ca[14C]O2[18O]   2.513e-21   2.517e-21   -20.600   -20.599     0.001     (0)  
-   H[14C]O[18O]2-   1.443e-21   1.321e-21   -20.841   -20.879    -0.039     (0)  
-   H[14C][18O]2O-   1.443e-21   1.321e-21   -20.841   -20.879    -0.039     (0)  
-   H[14C][18O]O[18O]-   1.443e-21   1.321e-21   -20.841   -20.879    -0.039     (0)  
+   H[14C][18O]2O-   1.444e-21   1.321e-21   -20.841   -20.879    -0.039     (0)  
+   H[14C][18O]O[18O]-   1.444e-21   1.321e-21   -20.841   -20.879    -0.039     (0)  
+   H[14C]O[18O]2-   1.444e-21   1.321e-21   -20.841   -20.879    -0.039     (0)  
    [14C]O2[18O]-2   1.289e-21   9.029e-22   -20.890   -21.044    -0.155     (0)  
 [18O](-2)     1.109e-01
    H2[18O]         1.108e-01   1.991e-03    -0.955    -2.701    -1.746     (0)  
    HCO2[18O]-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    HC[18O]O2-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
+   HCO[18O]O-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-[18O](0)      2.209e-16
-   O[18O]          2.205e-16   2.208e-16   -15.657   -15.656     0.001     (0)  
-   [18O]2          2.199e-19   2.203e-19   -18.658   -18.657     0.001     (0)  
+   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+[18O](0)      1.915e-15
+   O[18O]          1.911e-15   1.914e-15   -14.719   -14.718     0.001     (0)  
+   [18O]2          1.907e-18   1.910e-18   -17.720   -17.719     0.001     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
   [13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
-  [13C]H4(g)     -123.35   -126.21   -2.86  [13C]H4
+  [13C]H4(g)     -125.23   -128.09   -2.86  [13C]H4
   [13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
   [13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
   [14C][18O]2(g)  -20.02    -21.52   -1.50  [14C][18O]2
-  [14C]H4(g)     -134.52   -137.38   -2.86  [14C]H4
+  [14C]H4(g)     -136.40   -139.26   -2.86  [14C]H4
   [14C]O2(g)      -14.65    -16.12   -1.47  [14C]O2
   [14C]O[18O](g)  -17.03    -18.82   -1.79  [14C]O[18O]
-  [18O]2(g)       -16.37    -18.66   -2.29  [18O]2
+  [18O]2(g)       -15.43    -17.72   -2.29  [18O]2
   C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
   Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
   Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
@@ -53661,14 +53651,14 @@ O(0)          1.109e-13
   CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
   CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
   Calcite          -0.01     -8.49   -8.48  CaCO3
-  CH4(g)         -121.40   -124.26   -2.86  CH4
+  CH4(g)         -123.27   -126.13   -2.86  CH4
   CO2(g)           -1.53     -3.00   -1.47  CO2
   CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-  H2(g)           -36.41    -39.56   -3.15  H2
+  H2(g)           -36.88    -40.03   -3.15  H2
   H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
   H2O(g)           -1.51     -0.00    1.51  H2O
-  O2(g)           -10.36    -13.26   -2.89  O2
-  O[18O](g)       -13.06    -15.96   -2.89  O[18O]
+  O2(g)            -9.43    -12.32   -2.89  O2
+  O[18O](g)       -12.13    -15.02   -2.89  O[18O]
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -53732,23 +53722,23 @@ Calcite                                     4.76e-02
 
      R(18O)              	 1.99521e-03	        -4.9824  permil    
      R(13C)              	 1.11495e-02	        -2.7474  permil    
-     R(14C)              	 7.61473e-14	         6.4757  pmc       
+     R(14C)              	 7.61478e-14	         6.4758  pmc       
      R(18O) H2O(l)       	 1.99521e-03	        -4.9839  permil    
      R(18O) OH-          	 1.92124e-03	        -41.871  permil    
      R(18O) H3O+         	 2.04134e-03	         18.024  permil    
      R(18O) O2(aq)       	 1.99521e-03	        -4.9839  permil    
      R(13C) CO2(aq)      	 1.10697e-02	        -9.8844  permil    
-     R(14C) CO2(aq)      	 7.50605e-14	         6.3833  pmc       
+     R(14C) CO2(aq)      	 7.50609e-14	         6.3833  pmc       
      R(18O) CO2(aq)      	 2.07917e-03	          36.89  permil    
      R(18O) HCO3-        	 1.99521e-03	        -4.9839  permil    
      R(13C) HCO3-        	 1.11660e-02	        -1.2705  permil    
-     R(14C) HCO3-        	 7.63722e-14	         6.4949  pmc       
+     R(14C) HCO3-        	 7.63727e-14	         6.4949  pmc       
      R(18O) CO3-2        	 1.99521e-03	        -4.9839  permil    
      R(13C) CO3-2        	 1.11500e-02	        -2.7037  permil    
-     R(14C) CO3-2        	 7.61531e-14	         6.4762  pmc       
+     R(14C) CO3-2        	 7.61536e-14	         6.4763  pmc       
      R(18O) Calcite      	 2.05265e-03	         23.663  permil    
      R(13C) Calcite      	 1.11881e-02	        0.70766  permil    
-     R(14C) Calcite      	 7.66750e-14	         6.5206  pmc       
+     R(14C) Calcite      	 7.66755e-14	         6.5206  pmc       
 
 --------------------------------Isotope Alphas---------------------------------
 
@@ -53758,12 +53748,12 @@ Calcite                                     4.76e-02
 
 Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
 Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
-Alpha 18O O2(aq)/H2O(l)                           1   -2.2703e-09             0
+Alpha 18O O2(aq)/H2O(l)                           1   -2.2555e-09             0
 Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1    4.4409e-13             0
+Alpha 18O HCO3-/H2O(l)                            1   -1.7764e-12             0
 Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
 Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1   -1.6696e-09             0
+Alpha 18O CO3-2/H2O(l)                            1   -1.6828e-09             0
 Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
 Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
 Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
@@ -53783,14 +53773,14 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.989      Charge balance
-                                       pe  =  11.264      Adjusted to redox equilibrium
+                                       pe  =  11.456      Adjusted to redox equilibrium
                         Activity of water  =   0.998
                  Ionic strength (mol/kgw)  =   7.138e-03
                        Mass of water (kg)  =   9.971e-01
                  Total alkalinity (eq/kg)  =   4.902e-03
                        Total CO2 (mol/kg)  =   5.840e-03
                          Temperature (°C)  =  25.00
-                  Electrical balance (eq)  =   1.821e-13
+                  Electrical balance (eq)  =   3.125e-13
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
                                Iterations  =   2
                                   Total H  = 1.110126e+02
@@ -53805,14 +53795,14 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
    OH-             1.063e-07   9.713e-08    -6.973    -7.013    -0.039     (0)  
    H2O             5.556e+01   9.980e-01     1.745    -0.001     0.000     18.07
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -124.621  -124.620     0.001     (0)  
+   CH4             0.000e+00   0.000e+00  -126.160  -126.160     0.001     (0)  
 C(4)          5.840e-03
    HCO3-           4.703e-03   4.303e-03    -2.328    -2.366    -0.039     (0)  
    CO2             9.958e-04   9.974e-04    -3.002    -3.001     0.001     (0)  
    CaHCO3+         9.932e-05   9.111e-05    -4.003    -4.040    -0.037     (0)  
    HCO2[18O]-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    HC[18O]O2-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
+   HCO[18O]O-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    CaCO3           5.461e-06   5.470e-06    -5.263    -5.262     0.001     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CO3-2           2.801e-06   1.962e-06    -5.553    -5.707    -0.155     (0)  
@@ -53820,9 +53810,9 @@ C(4)          5.840e-03
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
+   HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HCO[18O]2-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    HC[18O]2O-      1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
-   HC[18O]O[18O]-   1.872e-08   1.713e-08    -7.728    -7.766    -0.039     (0)  
    CO2[18O]-2      1.677e-08   1.175e-08    -7.776    -7.930    -0.155     (0)  
 Ca            2.451e-03
    Ca+2            2.345e-03   1.659e-03    -2.630    -2.780    -0.150     (0)  
@@ -53830,81 +53820,81 @@ Ca            2.451e-03
    CaCO3           5.461e-06   5.470e-06    -5.263    -5.262     0.001     (0)  
    CaH[13C]O3+     1.109e-06   1.017e-06    -5.955    -5.993    -0.037     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
+   CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    Ca[13C]O3       6.088e-08   6.099e-08    -7.215    -7.215     0.001     (0)  
    CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-H(0)          4.442e-40
-   H2              2.221e-40   2.225e-40   -39.653   -39.653     0.001     (0)  
-O(0)          1.682e-13
-   O2              8.375e-14   8.388e-14   -13.077   -13.076     0.001     (0)  
-   O[18O]          3.342e-16   3.347e-16   -15.476   -15.475     0.001     (0)  
+H(0)          0.000e+00
+   H2              0.000e+00   0.000e+00   -40.038   -40.038     0.001     (0)  
+O(0)          9.897e-13
+   O2              4.929e-13   4.937e-13   -12.307   -12.307     0.001     (0)  
+   O[18O]          1.967e-15   1.970e-15   -14.706   -14.706     0.001     (0)  
 [13C](-4)     0.000e+00
-   [13C]H4         0.000e+00   0.000e+00  -126.577  -126.576     0.001     (0)  
+   [13C]H4         0.000e+00   0.000e+00  -128.116  -128.115     0.001     (0)  
 [13C](4)      6.511e-05
    H[13C]O3-       5.252e-05   4.805e-05    -4.280    -4.318    -0.039     (0)  
    [13C]O2         1.102e-05   1.104e-05    -4.958    -4.957     0.001     (0)  
    CaH[13C]O3+     1.109e-06   1.017e-06    -5.955    -5.993    -0.037     (0)  
    H[13C]O2[18O]-   1.048e-07   9.587e-08    -6.980    -7.018    -0.039     (0)  
-   H[13C]O[18O]O-   1.048e-07   9.587e-08    -6.980    -7.018    -0.039     (0)  
    H[13C][18O]O2-   1.048e-07   9.587e-08    -6.980    -7.018    -0.039     (0)  
+   H[13C]O[18O]O-   1.048e-07   9.587e-08    -6.980    -7.018    -0.039     (0)  
    Ca[13C]O3       6.088e-08   6.099e-08    -7.215    -7.215     0.001     (0)  
    [13C]O[18O]     4.584e-08   4.591e-08    -7.339    -7.338     0.001     (0)  
    [13C]O3-2       3.123e-08   2.188e-08    -7.505    -7.660    -0.155     (0)  
-   CaH[13C]O2[18O]+   2.213e-09   2.030e-09    -8.655    -8.693    -0.037     (0)  
    CaH[13C]O[18O]O+   2.213e-09   2.030e-09    -8.655    -8.693    -0.037     (0)  
    CaH[13C][18O]O2+   2.213e-09   2.030e-09    -8.655    -8.693    -0.037     (0)  
+   CaH[13C]O2[18O]+   2.213e-09   2.030e-09    -8.655    -8.693    -0.037     (0)  
    Ca[13C]O2[18O]   3.644e-10   3.650e-10    -9.438    -9.438     0.001     (0)  
-   H[13C]O[18O]2-   2.091e-10   1.913e-10    -9.680    -9.718    -0.039     (0)  
-   H[13C][18O]2O-   2.091e-10   1.913e-10    -9.680    -9.718    -0.039     (0)  
    H[13C][18O]O[18O]-   2.091e-10   1.913e-10    -9.680    -9.718    -0.039     (0)  
+   H[13C][18O]2O-   2.091e-10   1.913e-10    -9.680    -9.718    -0.039     (0)  
+   H[13C]O[18O]2-   2.091e-10   1.913e-10    -9.680    -9.718    -0.039     (0)  
    [13C]O2[18O]-2   1.869e-10   1.310e-10    -9.728    -9.883    -0.155     (0)  
 [14C](-4)     0.000e+00
-   [14C]H4         0.000e+00   0.000e+00  -137.745  -137.745     0.001     (0)  
+   [14C]H4         0.000e+00   0.000e+00  -139.285  -139.284     0.001     (0)  
 [14C](4)      4.447e-16
    H[14C]O3-       3.592e-16   3.286e-16   -15.445   -15.483    -0.039     (0)  
    [14C]O2         7.475e-17   7.487e-17   -16.126   -16.126     0.001     (0)  
-   CaH[14C]O3+     7.585e-18   6.958e-18   -17.120   -17.157    -0.037     (0)  
-   H[14C]O2[18O]-   7.167e-19   6.557e-19   -18.145   -18.183    -0.039     (0)  
-   H[14C]O[18O]O-   7.167e-19   6.557e-19   -18.145   -18.183    -0.039     (0)  
+   CaH[14C]O3+     7.586e-18   6.958e-18   -17.120   -17.157    -0.037     (0)  
    H[14C][18O]O2-   7.167e-19   6.557e-19   -18.145   -18.183    -0.039     (0)  
+   H[14C]O[18O]O-   7.167e-19   6.557e-19   -18.145   -18.183    -0.039     (0)  
+   H[14C]O2[18O]-   7.167e-19   6.557e-19   -18.145   -18.183    -0.039     (0)  
    Ca[14C]O3       4.158e-19   4.165e-19   -18.381   -18.380     0.001     (0)  
    [14C]O[18O]     3.108e-19   3.113e-19   -18.507   -18.507     0.001     (0)  
    [14C]O3-2       2.133e-19   1.494e-19   -18.671   -18.826    -0.155     (0)  
    CaH[14C]O2[18O]+   1.513e-20   1.388e-20   -19.820   -19.858    -0.037     (0)  
-   CaH[14C]O[18O]O+   1.513e-20   1.388e-20   -19.820   -19.858    -0.037     (0)  
    CaH[14C][18O]O2+   1.513e-20   1.388e-20   -19.820   -19.858    -0.037     (0)  
+   CaH[14C]O[18O]O+   1.513e-20   1.388e-20   -19.820   -19.858    -0.037     (0)  
    Ca[14C]O2[18O]   2.489e-21   2.493e-21   -20.604   -20.603     0.001     (0)  
+   H[14C][18O]O[18O]-   1.430e-21   1.308e-21   -20.845   -20.883    -0.039     (0)  
    H[14C]O[18O]2-   1.430e-21   1.308e-21   -20.845   -20.883    -0.039     (0)  
    H[14C][18O]2O-   1.430e-21   1.308e-21   -20.845   -20.883    -0.039     (0)  
-   H[14C][18O]O[18O]-   1.430e-21   1.308e-21   -20.845   -20.883    -0.039     (0)  
    [14C]O2[18O]-2   1.277e-21   8.945e-22   -20.894   -21.048    -0.155     (0)  
 [18O](-2)     1.109e-01
    H2[18O]         1.108e-01   1.991e-03    -0.955    -2.701    -1.746     (0)  
    HCO2[18O]-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    HC[18O]O2-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
+   HCO[18O]O-      9.384e-06   8.586e-06    -5.028    -5.066    -0.039     (0)  
    CO[18O]         4.141e-06   4.148e-06    -5.383    -5.382     0.001     (0)  
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-[18O](0)      3.348e-16
-   O[18O]          3.342e-16   3.347e-16   -15.476   -15.475     0.001     (0)  
-   [18O]2          3.334e-19   3.339e-19   -18.477   -18.476     0.001     (0)  
+[18O](0)      1.971e-15
+   O[18O]          1.967e-15   1.970e-15   -14.706   -14.706     0.001     (0)  
+   [18O]2          1.962e-18   1.965e-18   -17.707   -17.707     0.001     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
   [13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
-  [13C]H4(g)     -123.72   -126.58   -2.86  [13C]H4
+  [13C]H4(g)     -125.26   -128.12   -2.86  [13C]H4
   [13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
   [13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
   [14C][18O]2(g)  -20.02    -21.53   -1.50  [14C][18O]2
-  [14C]H4(g)     -134.88   -137.74   -2.86  [14C]H4
+  [14C]H4(g)     -136.42   -139.28   -2.86  [14C]H4
   [14C]O2(g)      -14.66    -16.13   -1.47  [14C]O2
   [14C]O[18O](g)  -17.04    -18.83   -1.79  [14C]O[18O]
-  [18O]2(g)       -16.19    -18.48   -2.29  [18O]2
+  [18O]2(g)       -15.42    -17.71   -2.29  [18O]2
   C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
   Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
   Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
@@ -53918,14 +53908,14 @@ O(0)          1.682e-13
   CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
   CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
   Calcite          -0.01     -8.49   -8.48  CaCO3
-  CH4(g)         -121.76   -124.62   -2.86  CH4
+  CH4(g)         -123.30   -126.16   -2.86  CH4
   CO2(g)           -1.53     -3.00   -1.47  CO2
   CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-  H2(g)           -36.50    -39.65   -3.15  H2
+  H2(g)           -36.89    -40.04   -3.15  H2
   H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
   H2O(g)           -1.51     -0.00    1.51  H2O
-  O2(g)           -10.18    -13.08   -2.89  O2
-  O[18O](g)       -12.88    -15.78   -2.89  O[18O]
+  O2(g)            -9.41    -12.31   -2.89  O2
+  O[18O](g)       -12.11    -15.01   -2.89  O[18O]
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
diff --git a/ex21.out b/ex21.out
index 44e054a0..c2413c73 100644
--- a/ex21.out
+++ b/ex21.out
@@ -1,4 +1,4 @@
-   Input file: ex21
+   Input file: ../examples/ex21
   Output file: ex21.out
 Database file: ../database/phreeqc.dat
 
@@ -20,7 +20,6 @@ Reading data base.
 Reading input data for simulation 1.
 ------------------------------------
 
-	DATABASE ../database/phreeqc.dat
 	TITLE Diffusion through Opalinus Clay in a radial diffusion cell, Appelo, Van Loon and Wersin, 2010, GCA 74, 1201
 	KNOBS
 	 tolerance 1e-16
@@ -110,15 +109,15 @@ Initial solution 0.	column with only cell 1, two boundary solutions 0 and 2.
 
                                        pH  =   7.000    
                                        pe  =   4.000    
-     Specific Conductance (µS/cm,  25°C)  = 122
-                         Density (g/cm³)  =   0.99708
+      Specific Conductance (µS/cm,  25°C)  = 122
+                          Density (g/cm³)  =   0.99708
                                Volume (L)  =   1.00298
                         Viscosity (mPa s)  =   0.89026
                         Activity of water  =   1.000
                  Ionic strength (mol/kgw)  =   1.000e-03
                        Mass of water (kg)  =   1.000e+00
                  Total alkalinity (eq/kg)  =   1.417e-09
-                        Temperature (°C)  =  25.00
+                         Temperature (°C)  =  25.00
                   Electrical balance (eq)  =  -1.417e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
                                Iterations  =   3
@@ -201,7 +200,7 @@ Reading input data for simulation 2.
 	120  por_clay = 0.159
 	130  rho_b_eps = 2.7 * (1 - por_clay) / por_clay  # clay bulk density / porosity / (kg/L)
 	140  CEC = 0.09 * rho_b_eps   # CEC / (eq/L porewater)
-	150  A_por = 37e3 * rho_b_eps # pore surface area / (m�/L porewater)
+	150  A_por = 37e3 * rho_b_eps # pore surface area / (m²/L porewater)
 	151  correct_$  = ' false'
 	160  DIM tracer$(4), exp_time(4), scale_y1$(4), scale_y2$(4), profile_y1$(4), profile_y2$(4)
 	170  DATA 'Hto', 'Cl_tr', 'Na_tr', 'Cs'
@@ -216,7 +215,7 @@ Reading input data for simulation 2.
 	290  READ profile_y1$(1), profile_y1$(2), profile_y1$(3), profile_y1$(4)
 	300  DATA '0 1.2e-9', '0 2.5e-5', '0 6e-10', '0 auto'
 	310  READ profile_y2$(1), profile_y2$(2), profile_y2$(3), profile_y2$(4)
-	350  Dw = 2.5e-9              # default tracer diffusion coefficient / (m�/s)
+	350  Dw = 2.5e-9              # default tracer diffusion coefficient / (m²/s)
 	360  nfilt1 = 1               # number of cells in filter 1
 	370  nfilt2 = 1               # number of cells in filter 2
 	380  nclay = 11               # number of clay cells
@@ -437,8 +436,8 @@ WARNING: USER_PUNCH: Headings count does not match number of calls to PUNCH.
 
                                        pH  =   7.600    
                                        pe  =  13.120      Equilibrium with O2(g)
-     Specific Conductance (µS/cm,  23°C)  = 29068
-                         Density (g/cm³)  =   1.01168
+      Specific Conductance (µS/cm,  23°C)  = 29068
+                          Density (g/cm³)  =   1.01168
                                Volume (L)  =   0.20146
                         Viscosity (mPa s)  =   0.96933
                         Activity of water  =   0.990
@@ -446,7 +445,7 @@ WARNING: USER_PUNCH: Headings count does not match number of calls to PUNCH.
                        Mass of water (kg)  =   2.000e-01
                     Total carbon (mol/kg)  =   4.808e-04
                        Total CO2 (mol/kg)  =   4.808e-04
-                        Temperature (°C)  =  23.00
+                         Temperature (°C)  =  23.00
                   Electrical balance (eq)  =  -1.312e-04
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.10
                                Iterations  =   6
diff --git a/ex22.out b/ex22.out
index f5e62278..3ba17252 100644
--- a/ex22.out
+++ b/ex22.out
@@ -13,6 +13,7 @@ Reading data base.
 	EXCHANGE_SPECIES
 	SURFACE_MASTER_SPECIES
 	SURFACE_SPECIES
+	CALCULATE_VALUES
 	RATES
 	END
 ------------------------------------
@@ -243,11 +244,11 @@ H2O(g)            -1.45   3.586e-02  0.878   1.285e-03   1.587e-03   3.014e-04
 ----------------------------Description of solution----------------------------
 
                                        pH  =   3.368      Charge balance
-                                       pe  =  14.674      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  25°C)  = 171
+                                       pe  =  14.672      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm,  25°C)  = 165
                           Density (g/cm³)  =   1.00156
                                Volume (L)  =   1.01670
-                        Viscosity (mPa s)  =   0.89000
+                        Viscosity (mPa s)  =   0.89006
                         Activity of water  =   0.993
                  Ionic strength (mol/kgw)  =   4.384e-04
                        Mass of water (kg)  =   1.000e+00
@@ -270,22 +271,22 @@ H2O(g)            -1.45   3.586e-02  0.878   1.285e-03   1.587e-03   3.014e-04
    OH-             2.430e-11   2.372e-11   -10.614   -10.625    -0.010     -4.07
    H2O             5.551e+01   9.930e-01     1.744    -0.003     0.000     18.06
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -120.338  -120.338     0.000     35.47
+   CH4             0.000e+00   0.000e+00  -120.321  -120.321     0.000     35.47
 C(4)          4.161e-01
    CO2             4.095e-01   4.096e-01    -0.388    -0.388     0.000     34.43
    (CO2)2          3.079e-03   3.079e-03    -2.512    -2.512     0.000     68.85
-   HCO3-           4.384e-04   4.282e-04    -3.358    -3.368    -0.010     24.55
-   CO3-2           5.227e-11   4.755e-11   -10.282   -10.323    -0.041     -4.00
-H(0)          1.149e-39
-   H2              5.743e-40   5.743e-40   -39.241   -39.241     0.000     28.60
-O(0)          2.429e-14
-   O2              1.214e-14   1.214e-14   -13.916   -13.916     0.000     30.38
+   HCO3-           4.384e-04   4.282e-04    -3.358    -3.368    -0.010     24.61
+   CO3-2           5.227e-11   4.754e-11   -10.282   -10.323    -0.041     -3.86
+H(0)          1.160e-39
+   H2              5.798e-40   5.798e-40   -39.237   -39.237     0.000     28.60
+O(0)          2.383e-14
+   O2              1.191e-14   1.192e-14   -13.924   -13.924     0.000     30.38
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,  13 atm)
 
-  CH4(g)         -117.53   -120.34   -2.81  CH4
+  CH4(g)         -117.51   -120.32   -2.81  CH4
   CO2(g)            1.09     -0.39   -1.48  CO2	 Pressure  13.2 atm, phi 0.928
   H2(g)           -36.13    -39.24   -3.11  H2
   H2O(g)           -1.50     -0.00    1.50  H2O	 Pressure   0.0 atm, phi 0.878
@@ -337,13 +338,13 @@ H2O(g)            -1.38   4.125e-02  0.766   1.587e-03   1.998e-03   4.108e-04
 ----------------------------Description of solution----------------------------
 
                                        pH  =   3.241      Charge balance
-                                       pe  =  14.739      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  25°C)  = 231
+                                       pe  =  14.793      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm,  25°C)  = 218
                           Density (g/cm³)  =   1.00523
                                Volume (L)  =   1.02762
-                        Viscosity (mPa s)  =   0.88987
+                        Viscosity (mPa s)  =   0.88995
                         Activity of water  =   0.987
-                 Ionic strength (mol/kgw)  =   5.902e-04
+                 Ionic strength (mol/kgw)  =   5.901e-04
                        Mass of water (kg)  =   1.000e+00
                  Total alkalinity (eq/kg)  =   1.216e-09
                        Total CO2 (mol/kg)  =   7.506e-01
@@ -360,30 +361,30 @@ H2O(g)            -1.38   4.125e-02  0.766   1.587e-03   1.998e-03   4.108e-04
                                                Log       Log       Log    mole V
    Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
-   H+              5.902e-04   5.747e-04    -3.229    -3.241    -0.012      0.00
-   OH-             1.828e-11   1.779e-11   -10.738   -10.750    -0.012     -4.02
+   H+              5.901e-04   5.746e-04    -3.229    -3.241    -0.012      0.00
+   OH-             1.829e-11   1.779e-11   -10.738   -10.750    -0.012     -4.02
    H2O             5.551e+01   9.874e-01     1.744    -0.006     0.000     18.05
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -119.592  -119.592     0.000     35.49
+   CH4             0.000e+00   0.000e+00  -120.022  -120.022     0.000     35.49
 C(4)          7.506e-01
    CO2             7.304e-01   7.304e-01    -0.136    -0.136     0.000     34.42
    (CO2)2          9.792e-03   9.794e-03    -2.009    -2.009     0.000     68.84
-   HCO3-           5.902e-04   5.742e-04    -3.229    -3.241    -0.012     24.57
-   CO3-2           5.381e-11   4.824e-11   -10.269   -10.317    -0.047     -3.87
-H(0)          1.508e-39
-   H2              7.538e-40   7.539e-40   -39.123   -39.123     0.000     28.59
-O(0)          1.357e-14
-   O2              6.786e-15   6.787e-15   -14.168   -14.168     0.000     30.36
+   HCO3-           5.901e-04   5.742e-04    -3.229    -3.241    -0.012     24.66
+   CO3-2           5.380e-11   4.823e-11   -10.269   -10.317    -0.047     -3.73
+H(0)          1.177e-39
+   H2              5.884e-40   5.885e-40   -39.230   -39.230     0.000     28.59
+O(0)          2.227e-14
+   O2              1.114e-14   1.114e-14   -13.953   -13.953     0.000     30.36
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,  26 atm)
 
-  CH4(g)         -116.77   -119.59   -2.82  CH4
+  CH4(g)         -117.20   -120.02   -2.82  CH4
   CO2(g)            1.35     -0.14   -1.48  CO2	 Pressure  25.8 atm, phi 0.862
-  H2(g)           -36.01    -39.12   -3.11  H2
+  H2(g)           -36.12    -39.23   -3.11  H2
   H2O(g)           -1.50     -0.01    1.49  H2O	 Pressure   0.0 atm, phi 0.766
-  O2(g)           -11.26    -14.17   -2.91  O2
+  O2(g)           -11.05    -13.95   -2.91  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -431,11 +432,11 @@ H2O(g)            -1.32   4.764e-02  0.666   1.998e-03   2.555e-03   5.569e-04
 ----------------------------Description of solution----------------------------
 
                                        pH  =   3.178      Charge balance
-                                       pe  =   2.399      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  25°C)  = 267
+                                       pe  =  14.865      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm,  25°C)  = 248
                           Density (g/cm³)  =   1.00802
                                Volume (L)  =   1.03574
-                        Viscosity (mPa s)  =   0.88974
+                        Viscosity (mPa s)  =   0.88983
                         Activity of water  =   0.983
                  Ionic strength (mol/kgw)  =   6.833e-04
                        Mass of water (kg)  =   9.999e-01
@@ -445,7 +446,7 @@ H2O(g)            -1.32   4.764e-02  0.666   1.998e-03   2.555e-03   5.569e-04
                            Pressure (atm)  = 37.31
                   Electrical balance (eq)  =  -1.216e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  37
+                               Iterations  =  28
                                   Total H  = 1.110073e+02
                                   Total O  = 5.750746e+01
 
@@ -454,30 +455,30 @@ H2O(g)            -1.32   4.764e-02  0.666   1.998e-03   2.555e-03   5.569e-04
                                                Log       Log       Log    mole V
    Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
-   H+              6.833e-04   6.642e-04    -3.165    -3.178    -0.012      0.00
+   H+              6.833e-04   6.641e-04    -3.165    -3.178    -0.012      0.00
    OH-             1.595e-11   1.548e-11   -10.797   -10.810    -0.013     -3.98
    H2O             5.551e+01   9.832e-01     1.744    -0.007     0.000     18.04
-C(-4)         5.646e-21
-   CH4             5.646e-21   5.647e-21   -20.248   -20.248     0.000     35.51
+C(-4)         0.000e+00
+   CH4             0.000e+00   0.000e+00  -119.972  -119.972     0.000     35.51
 C(4)          1.002e+00
    CO2             9.669e-01   9.670e-01    -0.015    -0.015     0.000     34.42
    (CO2)2          1.716e-02   1.717e-02    -1.765    -1.765     0.000     68.83
-   HCO3-           6.833e-04   6.636e-04    -3.165    -3.178    -0.013     24.59
-   CO3-2           5.495e-11   4.887e-11   -10.260   -10.311    -0.051     -3.76
-H(0)          9.525e-15
-   H2              4.763e-15   4.763e-15   -14.322   -14.322     0.000     28.59
-O(0)          0.000e+00
-   O2              0.000e+00   0.000e+00   -63.784   -63.784     0.000     30.35
+   HCO3-           6.833e-04   6.636e-04    -3.165    -3.178    -0.013     24.70
+   CO3-2           5.494e-11   4.887e-11   -10.260   -10.311    -0.051     -3.61
+H(0)          1.117e-39
+   H2              5.584e-40   5.585e-40   -39.253   -39.253     0.000     28.59
+O(0)          2.393e-14
+   O2              1.197e-14   1.197e-14   -13.922   -13.922     0.000     30.35
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,  37 atm)
 
-  CH4(g)          -17.42    -20.25   -2.82  CH4
+  CH4(g)         -117.15   -119.97   -2.82  CH4
   CO2(g)            1.48     -0.01   -1.49  CO2	 Pressure  37.3 atm, phi 0.803
-  H2(g)           -11.20    -14.32   -3.12  H2
+  H2(g)           -36.13    -39.25   -3.12  H2
   H2O(g)           -1.50     -0.01    1.49  H2O	 Pressure   0.0 atm, phi 0.666
-  O2(g)           -60.87    -63.78   -2.91  O2
+  O2(g)           -11.01    -13.92   -2.91  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -525,13 +526,13 @@ H2O(g)            -1.26   5.498e-02  0.580   2.555e-03   3.300e-03   7.455e-04
 ----------------------------Description of solution----------------------------
 
                                        pH  =   3.142      Charge balance
-                                       pe  =   2.323      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  25°C)  = 290
+                                       pe  =  14.877      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm,  25°C)  = 267
                           Density (g/cm³)  =   1.01002
                                Volume (L)  =   1.04130
-                        Viscosity (mPa s)  =   0.88964
+                        Viscosity (mPa s)  =   0.88973
                         Activity of water  =   0.980
-                 Ionic strength (mol/kgw)  =   7.423e-04
+                 Ionic strength (mol/kgw)  =   7.422e-04
                        Mass of water (kg)  =   9.999e-01
                  Total alkalinity (eq/kg)  =   1.216e-09
                        Total CO2 (mol/kg)  =   1.177e+00
@@ -548,30 +549,30 @@ H2O(g)            -1.26   5.498e-02  0.580   2.555e-03   3.300e-03   7.455e-04
                                                Log       Log       Log    mole V
    Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
-   H+              7.423e-04   7.207e-04    -3.129    -3.142    -0.013      0.00
+   H+              7.422e-04   7.206e-04    -3.129    -3.142    -0.013      0.00
    OH-             1.480e-11   1.435e-11   -10.830   -10.843    -0.013     -3.94
    H2O             5.551e+01   9.804e-01     1.744    -0.009     0.000     18.03
-C(-4)         5.128e-20
-   CH4             5.128e-20   5.129e-20   -19.290   -19.290     0.000     35.52
+C(-4)         0.000e+00
+   CH4             0.000e+00   0.000e+00  -119.727  -119.727     0.000     35.52
 C(4)          1.177e+00
    CO2             1.129e+00   1.129e+00     0.053     0.053     0.000     34.41
    (CO2)2          2.341e-02   2.341e-02    -1.631    -1.631     0.000     68.82
-   HCO3-           7.423e-04   7.201e-04    -3.129    -3.143    -0.013     24.61
-   CO3-2           5.582e-11   4.942e-11   -10.253   -10.306    -0.053     -3.66
-H(0)          1.576e-14
-   H2              7.881e-15   7.882e-15   -14.103   -14.103     0.000     28.58
-O(0)          0.000e+00
-   O2              0.000e+00   0.000e+00   -64.233   -64.233     0.000     30.33
+   HCO3-           7.422e-04   7.200e-04    -3.129    -3.143    -0.013     24.73
+   CO3-2           5.582e-11   4.942e-11   -10.253   -10.306    -0.053     -3.52
+H(0)          1.226e-39
+   H2              6.128e-40   6.130e-40   -39.213   -39.213     0.000     28.58
+O(0)          1.936e-14
+   O2              9.678e-15   9.679e-15   -14.014   -14.014     0.000     30.33
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,  47 atm)
 
-  CH4(g)          -16.46    -19.29   -2.83  CH4
+  CH4(g)         -116.90   -119.73   -2.83  CH4
   CO2(g)            1.55      0.05   -1.50  CO2	 Pressure  47.0 atm, phi 0.753
-  H2(g)           -10.98    -14.10   -3.12  H2
+  H2(g)           -36.09    -39.21   -3.12  H2
   H2O(g)           -1.50     -0.01    1.49  H2O	 Pressure   0.1 atm, phi 0.580
-  O2(g)           -61.32    -64.23   -2.92  O2
+  O2(g)           -11.10    -14.01   -2.92  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -619,13 +620,13 @@ H2O(g)            -1.20   6.307e-02  0.507   3.300e-03   4.278e-03   9.775e-04
 ----------------------------Description of solution----------------------------
 
                                        pH  =   3.122      Charge balance
-                                       pe  =   2.189      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  25°C)  = 304
+                                       pe  =  14.890      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm,  25°C)  = 278
                           Density (g/cm³)  =   1.01134
                                Volume (L)  =   1.04476
-                        Viscosity (mPa s)  =   0.88955
+                        Viscosity (mPa s)  =   0.88965
                         Activity of water  =   0.979
-                 Ionic strength (mol/kgw)  =   7.784e-04
+                 Ionic strength (mol/kgw)  =   7.783e-04
                        Mass of water (kg)  =   9.999e-01
                  Total alkalinity (eq/kg)  =   1.216e-09
                        Total CO2 (mol/kg)  =   1.288e+00
@@ -642,30 +643,30 @@ H2O(g)            -1.20   6.307e-02  0.507   3.300e-03   4.278e-03   9.775e-04
                                                Log       Log       Log    mole V
    Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
-   H+              7.784e-04   7.553e-04    -3.109    -3.122    -0.013      0.00
-   OH-             1.420e-11   1.376e-11   -10.848   -10.861    -0.014     -3.91
+   H+              7.783e-04   7.552e-04    -3.109    -3.122    -0.013      0.00
+   OH-             1.421e-11   1.376e-11   -10.848   -10.861    -0.014     -3.91
    H2O             5.551e+01   9.786e-01     1.744    -0.009     0.000     18.03
-C(-4)         9.496e-19
-   CH4             9.496e-19   9.498e-19   -18.022   -18.022     0.000     35.53
+C(-4)         0.000e+00
+   CH4             0.000e+00   0.000e+00  -119.630  -119.630     0.000     35.53
 C(4)          1.288e+00
    CO2             1.232e+00   1.232e+00     0.090     0.091     0.000     34.41
    (CO2)2          2.784e-02   2.785e-02    -1.555    -1.555     0.000     68.82
-   HCO3-           7.784e-04   7.546e-04    -3.109    -3.122    -0.014     24.62
-   CO3-2           5.646e-11   4.985e-11   -10.248   -10.302    -0.054     -3.59
-H(0)          3.177e-14
-   H2              1.589e-14   1.589e-14   -13.799   -13.799     0.000     28.58
-O(0)          0.000e+00
-   O2              0.000e+00   0.000e+00   -64.850   -64.850     0.000     30.32
+   HCO3-           7.783e-04   7.545e-04    -3.109    -3.122    -0.014     24.76
+   CO3-2           5.646e-11   4.985e-11   -10.248   -10.302    -0.054     -3.44
+H(0)          1.260e-39
+   H2              6.298e-40   6.299e-40   -39.201   -39.201     0.000     28.58
+O(0)          1.797e-14
+   O2              8.983e-15   8.984e-15   -14.047   -14.047     0.000     30.32
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,  55 atm)
 
-  CH4(g)          -15.19    -18.02   -2.84  CH4
+  CH4(g)         -116.79   -119.63   -2.84  CH4
   CO2(g)            1.59      0.09   -1.50  CO2	 Pressure  54.7 atm, phi 0.713
-  H2(g)           -10.67    -13.80   -3.13  H2
+  H2(g)           -36.07    -39.20   -3.13  H2
   H2O(g)           -1.50     -0.01    1.49  H2O	 Pressure   0.1 atm, phi 0.507
-  O2(g)           -61.93    -64.85   -2.92  O2
+  O2(g)           -11.13    -14.05   -2.92  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -713,13 +714,13 @@ H2O(g)            -1.15   7.157e-02  0.448   4.278e-03   5.528e-03   1.251e-03
 ----------------------------Description of solution----------------------------
 
                                        pH  =   3.111      Charge balance
-                                       pe  =   2.270      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  25°C)  = 313
+                                       pe  =  14.943      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm,  25°C)  = 284
                           Density (g/cm³)  =   1.01215
                                Volume (L)  =   1.04668
-                        Viscosity (mPa s)  =   0.88949
+                        Viscosity (mPa s)  =   0.88959
                         Activity of water  =   0.978
-                 Ionic strength (mol/kgw)  =   7.990e-04
+                 Ionic strength (mol/kgw)  =   7.989e-04
                        Mass of water (kg)  =   9.999e-01
                  Total alkalinity (eq/kg)  =   1.216e-09
                        Total CO2 (mol/kg)  =   1.352e+00
@@ -736,30 +737,30 @@ H2O(g)            -1.15   7.157e-02  0.448   4.278e-03   5.528e-03   1.251e-03
                                                Log       Log       Log    mole V
    Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
-   H+              7.990e-04   7.750e-04    -3.097    -3.111    -0.013      0.00
-   OH-             1.390e-11   1.346e-11   -10.857   -10.871    -0.014     -3.89
+   H+              7.989e-04   7.748e-04    -3.098    -3.111    -0.013      0.00
+   OH-             1.390e-11   1.347e-11   -10.857   -10.871    -0.014     -3.89
    H2O             5.551e+01   9.775e-01     1.744    -0.010     0.000     18.02
-C(-4)         2.711e-19
-   CH4             2.711e-19   2.712e-19   -18.567   -18.567     0.000     35.54
+C(-4)         0.000e+00
+   CH4             0.000e+00   0.000e+00  -119.948  -119.948     0.000     35.54
 C(4)          1.352e+00
    CO2             1.290e+00   1.290e+00     0.111     0.111     0.000     34.40
    (CO2)2          3.055e-02   3.055e-02    -1.515    -1.515     0.000     68.81
-   HCO3-           7.990e-04   7.742e-04    -3.097    -3.111    -0.014     24.62
-   CO3-2           5.690e-11   5.016e-11   -10.245   -10.300    -0.055     -3.54
-H(0)          2.285e-14
-   H2              1.142e-14   1.143e-14   -13.942   -13.942     0.000     28.58
-O(0)          0.000e+00
-   O2              0.000e+00   0.000e+00   -64.570   -64.570     0.000     30.31
+   HCO3-           7.989e-04   7.741e-04    -3.098    -3.111    -0.014     24.77
+   CO3-2           5.690e-11   5.016e-11   -10.245   -10.300    -0.055     -3.39
+H(0)          1.032e-39
+   H2              5.158e-40   5.159e-40   -39.288   -39.287     0.000     28.58
+O(0)          2.643e-14
+   O2              1.321e-14   1.322e-14   -13.879   -13.879     0.000     30.31
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,  60 atm)
 
-  CH4(g)          -15.73    -18.57   -2.84  CH4
+  CH4(g)         -117.11   -119.95   -2.84  CH4
   CO2(g)            1.62      0.11   -1.50  CO2	 Pressure  60.2 atm, phi 0.685
-  H2(g)           -10.81    -13.94   -3.13  H2
+  H2(g)           -36.16    -39.29   -3.13  H2
   H2O(g)           -1.49     -0.01    1.48  H2O	 Pressure   0.1 atm, phi 0.448
-  O2(g)           -61.65    -64.57   -2.92  O2
+  O2(g)           -10.95    -13.88   -2.92  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -807,13 +808,13 @@ H2O(g)            -1.10   8.014e-02  0.401   5.528e-03   7.089e-03   1.561e-03
 ----------------------------Description of solution----------------------------
 
                                        pH  =   3.105      Charge balance
-                                       pe  =   2.328      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  25°C)  = 317
+                                       pe  =  14.977      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm,  25°C)  = 287
                           Density (g/cm³)  =   1.01257
                                Volume (L)  =   1.04759
-                        Viscosity (mPa s)  =   0.88945
+                        Viscosity (mPa s)  =   0.88955
                         Activity of water  =   0.977
-                 Ionic strength (mol/kgw)  =   8.094e-04
+                 Ionic strength (mol/kgw)  =   8.092e-04
                        Mass of water (kg)  =   9.999e-01
                  Total alkalinity (eq/kg)  =   1.216e-09
                        Total CO2 (mol/kg)  =   1.384e+00
@@ -830,30 +831,30 @@ H2O(g)            -1.10   8.014e-02  0.401   5.528e-03   7.089e-03   1.561e-03
                                                Log       Log       Log    mole V
    Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
-   H+              8.094e-04   7.849e-04    -3.092    -3.105    -0.013      0.00
+   H+              8.092e-04   7.847e-04    -3.092    -3.105    -0.013      0.00
    OH-             1.376e-11   1.333e-11   -10.861   -10.875    -0.014     -3.88
    H2O             5.551e+01   9.770e-01     1.744    -0.010     0.000     18.02
-C(-4)         1.054e-19
-   CH4             1.054e-19   1.055e-19   -18.977   -18.977     0.000     35.54
+C(-4)         0.000e+00
+   CH4             0.000e+00   0.000e+00  -120.171  -120.171     0.000     35.54
 C(4)          1.384e+00
    CO2             1.319e+00   1.319e+00     0.120     0.120     0.000     34.40
    (CO2)2          3.193e-02   3.194e-02    -1.496    -1.496     0.000     68.81
-   HCO3-           8.094e-04   7.841e-04    -3.092    -3.106    -0.014     24.63
-   CO3-2           5.715e-11   5.035e-11   -10.243   -10.298    -0.055     -3.51
-H(0)          1.789e-14
-   H2              8.945e-15   8.947e-15   -14.048   -14.048     0.000     28.58
-O(0)          0.000e+00
-   O2              0.000e+00   0.000e+00   -64.361   -64.361     0.000     30.31
+   HCO3-           8.092e-04   7.839e-04    -3.092    -3.106    -0.014     24.78
+   CO3-2           5.716e-11   5.035e-11   -10.243   -10.298    -0.055     -3.36
+H(0)          8.998e-40
+   H2              4.499e-40   4.500e-40   -39.347   -39.347     0.000     28.58
+O(0)          3.445e-14
+   O2              1.723e-14   1.723e-14   -13.764   -13.764     0.000     30.31
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,  64 atm)
 
-  CH4(g)          -16.14    -18.98   -2.84  CH4
+  CH4(g)         -117.33   -120.17   -2.84  CH4
   CO2(g)            1.63      0.12   -1.51  CO2	 Pressure  63.5 atm, phi 0.667
-  H2(g)           -10.92    -14.05   -3.13  H2
+  H2(g)           -36.21    -39.35   -3.13  H2
   H2O(g)           -1.49     -0.01    1.48  H2O	 Pressure   0.1 atm, phi 0.401
-  O2(g)           -61.43    -64.36   -2.93  O2
+  O2(g)           -10.84    -13.76   -2.93  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -901,15 +902,15 @@ H2O(g)            -1.05   8.845e-02  0.364   7.089e-03   8.995e-03   1.905e-03
 ----------------------------Description of solution----------------------------
 
                                        pH  =   3.103      Charge balance
-                                       pe  =   2.504      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  25°C)  = 318
+                                       pe  =  14.980      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm,  25°C)  = 289
                           Density (g/cm³)  =   1.01273
                                Volume (L)  =   1.04788
-                        Viscosity (mPa s)  =   0.88943
+                        Viscosity (mPa s)  =   0.88954
                         Activity of water  =   0.977
-                 Ionic strength (mol/kgw)  =   8.132e-04
+                 Ionic strength (mol/kgw)  =   8.131e-04
                        Mass of water (kg)  =   9.998e-01
-                 Total alkalinity (eq/kg)  =   1.217e-09
+                 Total alkalinity (eq/kg)  =   1.216e-09
                        Total CO2 (mol/kg)  =   1.395e+00
                          Temperature (°C)  =  25.00
                            Pressure (atm)  = 65.04
@@ -924,30 +925,30 @@ H2O(g)            -1.05   8.845e-02  0.364   7.089e-03   8.995e-03   1.905e-03
                                                Log       Log       Log    mole V
    Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
-   H+              8.132e-04   7.886e-04    -3.090    -3.103    -0.013      0.00
-   OH-             1.371e-11   1.328e-11   -10.863   -10.877    -0.014     -3.87
+   H+              8.131e-04   7.884e-04    -3.090    -3.103    -0.013      0.00
+   OH-             1.372e-11   1.328e-11   -10.863   -10.877    -0.014     -3.87
    H2O             5.551e+01   9.768e-01     1.744    -0.010     0.000     18.02
-C(-4)         4.274e-21
-   CH4             4.274e-21   4.275e-21   -20.369   -20.369     0.000     35.54
+C(-4)         0.000e+00
+   CH4             0.000e+00   0.000e+00  -120.173  -120.173     0.000     35.54
 C(4)          1.395e+00
    CO2             1.329e+00   1.330e+00     0.124     0.124     0.000     34.40
    (CO2)2          3.244e-02   3.245e-02    -1.489    -1.489     0.000     68.81
-   HCO3-           8.132e-04   7.878e-04    -3.090    -3.104    -0.014     24.63
-   CO3-2           5.727e-11   5.043e-11   -10.242   -10.297    -0.055     -3.49
-H(0)          8.001e-15
-   H2              4.001e-15   4.001e-15   -14.398   -14.398     0.000     28.58
-O(0)          0.000e+00
-   O2              0.000e+00   0.000e+00   -63.663   -63.663     0.000     30.31
+   HCO3-           8.131e-04   7.876e-04    -3.090    -3.104    -0.014     24.79
+   CO3-2           5.727e-11   5.043e-11   -10.242   -10.297    -0.055     -3.35
+H(0)          8.956e-40
+   H2              4.478e-40   4.479e-40   -39.349   -39.349     0.000     28.58
+O(0)          3.466e-14
+   O2              1.733e-14   1.733e-14   -13.761   -13.761     0.000     30.31
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,  65 atm)
 
-  CH4(g)          -17.53    -20.37   -2.84  CH4
+  CH4(g)         -117.33   -120.17   -2.84  CH4
   CO2(g)            1.63      0.12   -1.51  CO2	 Pressure  65.0 atm, phi 0.658
-  H2(g)           -11.26    -14.40   -3.13  H2
+  H2(g)           -36.22    -39.35   -3.13  H2
   H2O(g)           -1.49     -0.01    1.48  H2O	 Pressure   0.1 atm, phi 0.364
-  O2(g)           -60.74    -63.66   -2.93  O2
+  O2(g)           -10.83    -13.76   -2.93  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -995,21 +996,21 @@ H2O(g)            -1.02   9.646e-02  0.334   8.995e-03   1.127e-02   2.272e-03
 ----------------------------Description of solution----------------------------
 
                                        pH  =   3.103      Charge balance
-                                       pe  =   2.558      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  25°C)  = 318
+                                       pe  =  14.928      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm,  25°C)  = 289
                           Density (g/cm³)  =   1.01275
                                Volume (L)  =   1.04787
-                        Viscosity (mPa s)  =   0.88943
+                        Viscosity (mPa s)  =   0.88954
                         Activity of water  =   0.977
-                 Ionic strength (mol/kgw)  =   8.136e-04
+                 Ionic strength (mol/kgw)  =   8.134e-04
                        Mass of water (kg)  =   9.998e-01
-                 Total alkalinity (eq/kg)  =   1.217e-09
+                 Total alkalinity (eq/kg)  =   1.216e-09
                        Total CO2 (mol/kg)  =   1.396e+00
                          Temperature (°C)  =  25.00
                            Pressure (atm)  = 65.20
                   Electrical balance (eq)  =  -1.216e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  39
+                               Iterations  =  44
                                   Total H  = 1.109899e+02
                                   Total O  = 5.828669e+01
 
@@ -1018,30 +1019,30 @@ H2O(g)            -1.02   9.646e-02  0.334   8.995e-03   1.127e-02   2.272e-03
                                                Log       Log       Log    mole V
    Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
-   H+              8.136e-04   7.889e-04    -3.090    -3.103    -0.013      0.00
-   OH-             1.371e-11   1.327e-11   -10.863   -10.877    -0.014     -3.87
+   H+              8.134e-04   7.888e-04    -3.090    -3.103    -0.013      0.00
+   OH-             1.371e-11   1.328e-11   -10.863   -10.877    -0.014     -3.87
    H2O             5.551e+01   9.768e-01     1.744    -0.010     0.000     18.02
-C(-4)         1.609e-21
-   CH4             1.609e-21   1.610e-21   -20.793   -20.793     0.000     35.54
+C(-4)         0.000e+00
+   CH4             0.000e+00   0.000e+00  -119.759  -119.759     0.000     35.54
 C(4)          1.396e+00
    CO2             1.330e+00   1.331e+00     0.124     0.124     0.000     34.40
    (CO2)2          3.249e-02   3.250e-02    -1.488    -1.488     0.000     68.81
-   HCO3-           8.136e-04   7.881e-04    -3.090    -3.103    -0.014     24.63
-   CO3-2           5.728e-11   5.044e-11   -10.242   -10.297    -0.055     -3.49
-H(0)          6.266e-15
-   H2              3.133e-15   3.134e-15   -14.504   -14.504     0.000     28.58
-O(0)          0.000e+00
-   O2              0.000e+00   0.000e+00   -63.451   -63.451     0.000     30.31
+   HCO3-           8.134e-04   7.880e-04    -3.090    -3.103    -0.014     24.79
+   CO3-2           5.728e-11   5.044e-11   -10.242   -10.297    -0.055     -3.34
+H(0)          1.136e-39
+   H2              5.681e-40   5.682e-40   -39.246   -39.245     0.000     28.58
+O(0)          2.152e-14
+   O2              1.076e-14   1.076e-14   -13.968   -13.968     0.000     30.31
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,  65 atm)
 
-  CH4(g)          -17.95    -20.79   -2.84  CH4
+  CH4(g)         -116.92   -119.76   -2.84  CH4
   CO2(g)            1.63      0.12   -1.51  CO2	 Pressure  65.1 atm, phi 0.657
-  H2(g)           -11.37    -14.50   -3.13  H2
+  H2(g)           -36.11    -39.25   -3.13  H2
   H2O(g)           -1.49     -0.01    1.48  H2O	 Pressure   0.1 atm, phi 0.334
-  O2(g)           -60.52    -63.45   -2.93  O2
+  O2(g)           -11.04    -13.97   -2.93  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -1089,21 +1090,21 @@ H2O(g)            -0.98   1.051e-01  0.306   1.127e-02   1.389e-02   2.628e-03
 ----------------------------Description of solution----------------------------
 
                                        pH  =   3.103      Charge balance
-                                       pe  =  14.740      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  25°C)  = 318
+                                       pe  =  14.901      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm,  25°C)  = 289
                           Density (g/cm³)  =   1.01275
                                Volume (L)  =   1.04780
-                        Viscosity (mPa s)  =   0.88943
+                        Viscosity (mPa s)  =   0.88954
                         Activity of water  =   0.977
-                 Ionic strength (mol/kgw)  =   8.134e-04
+                 Ionic strength (mol/kgw)  =   8.133e-04
                        Mass of water (kg)  =   9.997e-01
-                 Total alkalinity (eq/kg)  =   1.217e-09
+                 Total alkalinity (eq/kg)  =   1.216e-09
                        Total CO2 (mol/kg)  =   1.396e+00
                          Temperature (°C)  =  25.00
                            Pressure (atm)  = 65.19
                   Electrical balance (eq)  =  -1.216e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  56
+                               Iterations  =  43
                                   Total H  = 1.109846e+02
                                   Total O  = 5.828280e+01
 
@@ -1112,30 +1113,30 @@ H2O(g)            -0.98   1.051e-01  0.306   1.127e-02   1.389e-02   2.628e-03
                                                Log       Log       Log    mole V
    Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
-   H+              8.134e-04   7.888e-04    -3.090    -3.103    -0.013      0.00
+   H+              8.133e-04   7.886e-04    -3.090    -3.103    -0.013      0.00
    OH-             1.371e-11   1.328e-11   -10.863   -10.877    -0.014     -3.87
    H2O             5.551e+01   9.768e-01     1.744    -0.010     0.000     18.02
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -118.250  -118.250     0.000     35.54
+   CH4             0.000e+00   0.000e+00  -119.538  -119.538     0.000     35.54
 C(4)          1.396e+00
    CO2             1.330e+00   1.330e+00     0.124     0.124     0.000     34.40
    (CO2)2          3.246e-02   3.247e-02    -1.489    -1.489     0.000     68.81
-   HCO3-           8.134e-04   7.880e-04    -3.090    -3.103    -0.014     24.63
-   CO3-2           5.728e-11   5.044e-11   -10.242   -10.297    -0.055     -3.49
-H(0)          2.709e-39
-   H2              1.355e-39   1.355e-39   -38.868   -38.868     0.000     28.58
-O(0)          3.786e-15
-   O2              1.893e-15   1.893e-15   -14.723   -14.723     0.000     30.31
+   HCO3-           8.133e-04   7.878e-04    -3.090    -3.104    -0.014     24.79
+   CO3-2           5.728e-11   5.044e-11   -10.242   -10.297    -0.055     -3.34
+H(0)          1.291e-39
+   H2              6.453e-40   6.454e-40   -39.190   -39.190     0.000     28.58
+O(0)          1.668e-14
+   O2              8.341e-15   8.343e-15   -14.079   -14.079     0.000     30.31
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,  65 atm)
 
-  CH4(g)         -115.41   -118.25   -2.84  CH4
+  CH4(g)         -116.70   -119.54   -2.84  CH4
   CO2(g)            1.63      0.12   -1.51  CO2	 Pressure  65.1 atm, phi 0.657
-  H2(g)           -35.73    -38.87   -3.13  H2
+  H2(g)           -36.06    -39.19   -3.13  H2
   H2O(g)           -1.49     -0.01    1.48  H2O	 Pressure   0.1 atm, phi 0.306
-  O2(g)           -11.80    -14.72   -2.93  O2
+  O2(g)           -11.15    -14.08   -2.93  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -1183,21 +1184,21 @@ H2O(g)            -0.94   1.145e-01  0.281   1.389e-02   1.691e-02   3.018e-03
 ----------------------------Description of solution----------------------------
 
                                        pH  =   3.103      Charge balance
-                                       pe  =  14.912      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  25°C)  = 318
+                                       pe  =  14.638      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm,  25°C)  = 289
                           Density (g/cm³)  =   1.01273
                                Volume (L)  =   1.04770
-                        Viscosity (mPa s)  =   0.88943
+                        Viscosity (mPa s)  =   0.88954
                         Activity of water  =   0.977
-                 Ionic strength (mol/kgw)  =   8.130e-04
+                 Ionic strength (mol/kgw)  =   8.129e-04
                        Mass of water (kg)  =   9.997e-01
-                 Total alkalinity (eq/kg)  =   1.217e-09
+                 Total alkalinity (eq/kg)  =   1.216e-09
                        Total CO2 (mol/kg)  =   1.394e+00
                          Temperature (°C)  =  25.00
                            Pressure (atm)  = 65.17
                   Electrical balance (eq)  =  -1.216e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  46
+                               Iterations  =  47
                                   Total H  = 1.109786e+02
                                   Total O  = 5.827687e+01
 
@@ -1206,30 +1207,30 @@ H2O(g)            -0.94   1.145e-01  0.281   1.389e-02   1.691e-02   3.018e-03
                                                Log       Log       Log    mole V
    Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
-   H+              8.130e-04   7.884e-04    -3.090    -3.103    -0.013      0.00
+   H+              8.129e-04   7.882e-04    -3.090    -3.103    -0.013      0.00
    OH-             1.372e-11   1.328e-11   -10.863   -10.877    -0.014     -3.87
    H2O             5.551e+01   9.768e-01     1.744    -0.010     0.000     18.02
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -119.630  -119.630     0.000     35.54
+   CH4             0.000e+00   0.000e+00  -117.437  -117.437     0.000     35.54
 C(4)          1.394e+00
    CO2             1.329e+00   1.329e+00     0.123     0.123     0.000     34.40
    (CO2)2          3.240e-02   3.241e-02    -1.489    -1.489     0.000     68.81
-   HCO3-           8.130e-04   7.876e-04    -3.090    -3.104    -0.014     24.63
-   CO3-2           5.727e-11   5.044e-11   -10.242   -10.297    -0.055     -3.49
-H(0)          1.224e-39
-   H2              6.122e-40   6.123e-40   -39.213   -39.213     0.000     28.58
-O(0)          1.854e-14
-   O2              9.269e-15   9.271e-15   -14.033   -14.033     0.000     30.31
+   HCO3-           8.129e-04   7.875e-04    -3.090    -3.104    -0.014     24.79
+   CO3-2           5.727e-11   5.044e-11   -10.242   -10.297    -0.055     -3.34
+H(0)          4.327e-39
+   H2              2.163e-39   2.164e-39   -38.665   -38.665     0.000     28.58
+O(0)          1.484e-15
+   O2              7.422e-16   7.423e-16   -15.129   -15.129     0.000     30.31
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,  65 atm)
 
-  CH4(g)         -116.79   -119.63   -2.84  CH4
+  CH4(g)         -114.59   -117.44   -2.84  CH4
   CO2(g)            1.63      0.12   -1.51  CO2	 Pressure  65.1 atm, phi 0.657
-  H2(g)           -36.08    -39.21   -3.13  H2
+  H2(g)           -35.53    -38.66   -3.13  H2
   H2O(g)           -1.49     -0.01    1.48  H2O	 Pressure   0.1 atm, phi 0.281
-  O2(g)           -11.11    -14.03   -2.93  O2
+  O2(g)           -12.20    -15.13   -2.93  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -1277,13 +1278,13 @@ H2O(g)            -0.90   1.248e-01  0.258   1.691e-02   2.036e-02   3.449e-03
 ----------------------------Description of solution----------------------------
 
                                        pH  =   3.104      Charge balance
-                                       pe  =  14.963      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  25°C)  = 318
+                                       pe  =   2.312      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm,  25°C)  = 288
                           Density (g/cm³)  =   1.01271
                                Volume (L)  =   1.04756
-                        Viscosity (mPa s)  =   0.88943
+                        Viscosity (mPa s)  =   0.88954
                         Activity of water  =   0.977
-                 Ionic strength (mol/kgw)  =   8.125e-04
+                 Ionic strength (mol/kgw)  =   8.123e-04
                        Mass of water (kg)  =   9.996e-01
                  Total alkalinity (eq/kg)  =   1.217e-09
                        Total CO2 (mol/kg)  =   1.392e+00
@@ -1291,7 +1292,7 @@ H2O(g)            -0.90   1.248e-01  0.258   1.691e-02   2.036e-02   3.449e-03
                            Pressure (atm)  = 65.15
                   Electrical balance (eq)  =  -1.216e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  46
+                               Iterations  =  58
                                   Total H  = 1.109717e+02
                                   Total O  = 5.826914e+01
 
@@ -1300,30 +1301,30 @@ H2O(g)            -0.90   1.248e-01  0.258   1.691e-02   2.036e-02   3.449e-03
                                                Log       Log       Log    mole V
    Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
-   H+              8.125e-04   7.878e-04    -3.090    -3.104    -0.013      0.00
+   H+              8.123e-04   7.877e-04    -3.090    -3.104    -0.013      0.00
    OH-             1.373e-11   1.329e-11   -10.862   -10.876    -0.014     -3.87
    H2O             5.551e+01   9.769e-01     1.744    -0.010     0.000     18.02
-C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -120.042  -120.042     0.000     35.54
+C(-4)         1.454e-19
+   CH4             1.454e-19   1.455e-19   -18.837   -18.837     0.000     35.54
 C(4)          1.392e+00
    CO2             1.327e+00   1.327e+00     0.123     0.123     0.000     34.40
    (CO2)2          3.231e-02   3.232e-02    -1.491    -1.491     0.000     68.81
-   HCO3-           8.125e-04   7.871e-04    -3.090    -3.104    -0.014     24.63
-   CO3-2           5.727e-11   5.044e-11   -10.242   -10.297    -0.055     -3.49
-H(0)          9.664e-40
-   H2              4.832e-40   4.833e-40   -39.316   -39.316     0.000     28.58
-O(0)          2.976e-14
-   O2              1.488e-14   1.488e-14   -13.827   -13.827     0.000     30.31
+   HCO3-           8.123e-04   7.869e-04    -3.090    -3.104    -0.014     24.79
+   CO3-2           5.727e-11   5.044e-11   -10.242   -10.297    -0.055     -3.34
+H(0)          1.933e-14
+   H2              9.667e-15   9.669e-15   -14.015   -14.015     0.000     28.58
+O(0)          0.000e+00
+   O2              0.000e+00   0.000e+00   -64.430   -64.430     0.000     30.31
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,  65 atm)
 
-  CH4(g)         -117.20   -120.04   -2.84  CH4
+  CH4(g)          -15.99    -18.84   -2.84  CH4
   CO2(g)            1.63      0.12   -1.51  CO2	 Pressure  65.0 atm, phi 0.656
-  H2(g)           -36.18    -39.32   -3.13  H2
+  H2(g)           -10.88    -14.01   -3.13  H2
   H2O(g)           -1.49     -0.01    1.48  H2O	 Pressure   0.1 atm, phi 0.258
-  O2(g)           -10.90    -13.83   -2.93  O2
+  O2(g)           -61.50    -64.43   -2.93  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -1371,13 +1372,13 @@ H2O(g)            -0.87   1.359e-01  0.237   2.036e-02   2.428e-02   3.919e-03
 ----------------------------Description of solution----------------------------
 
                                        pH  =   3.104      Charge balance
-                                       pe  =  14.958      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  25°C)  = 318
+                                       pe  =  14.806      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm,  25°C)  = 288
                           Density (g/cm³)  =   1.01269
                                Volume (L)  =   1.04741
-                        Viscosity (mPa s)  =   0.88943
+                        Viscosity (mPa s)  =   0.88954
                         Activity of water  =   0.977
-                 Ionic strength (mol/kgw)  =   8.118e-04
+                 Ionic strength (mol/kgw)  =   8.116e-04
                        Mass of water (kg)  =   9.995e-01
                  Total alkalinity (eq/kg)  =   1.217e-09
                        Total CO2 (mol/kg)  =   1.390e+00
@@ -1385,7 +1386,7 @@ H2O(g)            -0.87   1.359e-01  0.237   2.036e-02   2.428e-02   3.919e-03
                            Pressure (atm)  = 65.14
                   Electrical balance (eq)  =  -1.216e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  45
+                               Iterations  =  60
                                   Total H  = 1.109639e+02
                                   Total O  = 5.826024e+01
 
@@ -1394,30 +1395,30 @@ H2O(g)            -0.87   1.359e-01  0.237   2.036e-02   2.428e-02   3.919e-03
                                                Log       Log       Log    mole V
    Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
-   H+              8.118e-04   7.872e-04    -3.091    -3.104    -0.013      0.00
-   OH-             1.374e-11   1.330e-11   -10.862   -10.876    -0.014     -3.87
+   H+              8.116e-04   7.870e-04    -3.091    -3.104    -0.013      0.00
+   OH-             1.374e-11   1.331e-11   -10.862   -10.876    -0.014     -3.87
    H2O             5.551e+01   9.769e-01     1.744    -0.010     0.000     18.02
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -120.006  -120.006     0.000     35.54
+   CH4             0.000e+00   0.000e+00  -118.793  -118.793     0.000     35.54
 C(4)          1.390e+00
    CO2             1.325e+00   1.325e+00     0.122     0.122     0.000     34.40
    (CO2)2          3.221e-02   3.221e-02    -1.492    -1.492     0.000     68.81
-   HCO3-           8.118e-04   7.864e-04    -3.091    -3.104    -0.014     24.63
-   CO3-2           5.727e-11   5.044e-11   -10.242   -10.297    -0.055     -3.49
-H(0)          9.870e-40
-   H2              4.935e-40   4.936e-40   -39.307   -39.307     0.000     28.58
-O(0)          2.853e-14
-   O2              1.427e-14   1.427e-14   -13.846   -13.846     0.000     30.31
+   HCO3-           8.116e-04   7.863e-04    -3.091    -3.104    -0.014     24.79
+   CO3-2           5.727e-11   5.044e-11   -10.242   -10.297    -0.055     -3.34
+H(0)          1.984e-39
+   H2              9.922e-40   9.923e-40   -39.003   -39.003     0.000     28.58
+O(0)          7.060e-15
+   O2              3.530e-15   3.531e-15   -14.452   -14.452     0.000     30.31
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,  65 atm)
 
-  CH4(g)         -117.16   -120.01   -2.84  CH4
+  CH4(g)         -115.95   -118.79   -2.84  CH4
   CO2(g)            1.63      0.12   -1.51  CO2	 Pressure  65.0 atm, phi 0.655
-  H2(g)           -36.17    -39.31   -3.13  H2
+  H2(g)           -35.87    -39.00   -3.13  H2
   H2O(g)           -1.49     -0.01    1.48  H2O	 Pressure   0.1 atm, phi 0.237
-  O2(g)           -10.92    -13.85   -2.93  O2
+  O2(g)           -11.53    -14.45   -2.93  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -1465,13 +1466,13 @@ H2O(g)            -0.83   1.479e-01  0.218   2.428e-02   2.871e-02   4.427e-03
 ----------------------------Description of solution----------------------------
 
                                        pH  =   3.104      Charge balance
-                                       pe  =  14.991      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  25°C)  = 317
+                                       pe  =  14.718      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm,  25°C)  = 288
                           Density (g/cm³)  =   1.01267
                                Volume (L)  =   1.04724
-                        Viscosity (mPa s)  =   0.88943
+                        Viscosity (mPa s)  =   0.88954
                         Activity of water  =   0.977
-                 Ionic strength (mol/kgw)  =   8.112e-04
+                 Ionic strength (mol/kgw)  =   8.110e-04
                        Mass of water (kg)  =   9.995e-01
                  Total alkalinity (eq/kg)  =   1.217e-09
                        Total CO2 (mol/kg)  =   1.387e+00
@@ -1488,30 +1489,30 @@ H2O(g)            -0.83   1.479e-01  0.218   2.428e-02   2.871e-02   4.427e-03
                                                Log       Log       Log    mole V
    Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
-   H+              8.112e-04   7.866e-04    -3.091    -3.104    -0.013      0.00
-   OH-             1.375e-11   1.331e-11   -10.862   -10.876    -0.014     -3.87
+   H+              8.110e-04   7.864e-04    -3.091    -3.104    -0.013      0.00
+   OH-             1.375e-11   1.332e-11   -10.862   -10.876    -0.014     -3.87
    H2O             5.551e+01   9.769e-01     1.744    -0.010     0.000     18.02
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -120.273  -120.273     0.000     35.54
+   CH4             0.000e+00   0.000e+00  -118.092  -118.092     0.000     35.54
 C(4)          1.387e+00
    CO2             1.322e+00   1.323e+00     0.121     0.121     0.000     34.40
    (CO2)2          3.210e-02   3.211e-02    -1.493    -1.493     0.000     68.81
-   HCO3-           8.112e-04   7.858e-04    -3.091    -3.105    -0.014     24.63
-   CO3-2           5.726e-11   5.043e-11   -10.242   -10.297    -0.055     -3.49
-H(0)          8.470e-40
-   H2              4.235e-40   4.236e-40   -39.373   -39.373     0.000     28.58
-O(0)          3.876e-14
-   O2              1.938e-14   1.938e-14   -13.713   -13.713     0.000     30.31
+   HCO3-           8.110e-04   7.856e-04    -3.091    -3.105    -0.014     24.79
+   CO3-2           5.726e-11   5.044e-11   -10.242   -10.297    -0.055     -3.34
+H(0)          2.972e-39
+   H2              1.486e-39   1.486e-39   -38.828   -38.828     0.000     28.58
+O(0)          3.147e-15
+   O2              1.573e-15   1.574e-15   -14.803   -14.803     0.000     30.31
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,  65 atm)
 
-  CH4(g)         -117.43   -120.27   -2.84  CH4
+  CH4(g)         -115.25   -118.09   -2.84  CH4
   CO2(g)            1.63      0.12   -1.51  CO2	 Pressure  65.0 atm, phi 0.655
-  H2(g)           -36.24    -39.37   -3.13  H2
+  H2(g)           -35.69    -38.83   -3.13  H2
   H2O(g)           -1.49     -0.01    1.48  H2O	 Pressure   0.1 atm, phi 0.218
-  O2(g)           -10.79    -13.71   -2.93  O2
+  O2(g)           -11.88    -14.80   -2.93  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -1559,13 +1560,13 @@ H2O(g)            -0.79   1.606e-01  0.200   2.871e-02   3.368e-02   4.970e-03
 ----------------------------Description of solution----------------------------
 
                                        pH  =   3.105      Charge balance
-                                       pe  =  14.960      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  25°C)  = 317
+                                       pe  =  14.909      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm,  25°C)  = 288
                           Density (g/cm³)  =   1.01265
                                Volume (L)  =   1.04709
-                        Viscosity (mPa s)  =   0.88943
+                        Viscosity (mPa s)  =   0.88954
                         Activity of water  =   0.977
-                 Ionic strength (mol/kgw)  =   8.106e-04
+                 Ionic strength (mol/kgw)  =   8.105e-04
                        Mass of water (kg)  =   9.994e-01
                  Total alkalinity (eq/kg)  =   1.217e-09
                        Total CO2 (mol/kg)  =   1.386e+00
@@ -1582,30 +1583,30 @@ H2O(g)            -0.79   1.606e-01  0.200   2.871e-02   3.368e-02   4.970e-03
                                                Log       Log       Log    mole V
    Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
-   H+              8.106e-04   7.861e-04    -3.091    -3.105    -0.013      0.00
+   H+              8.105e-04   7.859e-04    -3.091    -3.105    -0.013      0.00
    OH-             1.376e-11   1.332e-11   -10.861   -10.875    -0.014     -3.87
    H2O             5.551e+01   9.770e-01     1.744    -0.010     0.000     18.02
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -120.031  -120.031     0.000     35.54
+   CH4             0.000e+00   0.000e+00  -119.621  -119.621     0.000     35.54
 C(4)          1.386e+00
    CO2             1.321e+00   1.321e+00     0.121     0.121     0.000     34.40
    (CO2)2          3.202e-02   3.203e-02    -1.495    -1.494     0.000     68.81
-   HCO3-           8.106e-04   7.853e-04    -3.091    -3.105    -0.014     24.63
-   CO3-2           5.726e-11   5.043e-11   -10.242   -10.297    -0.055     -3.49
-H(0)          9.736e-40
-   H2              4.868e-40   4.869e-40   -39.313   -39.313     0.000     28.58
-O(0)          2.933e-14
-   O2              1.466e-14   1.467e-14   -13.834   -13.834     0.000     30.31
+   HCO3-           8.105e-04   7.852e-04    -3.091    -3.105    -0.014     24.79
+   CO3-2           5.726e-11   5.043e-11   -10.242   -10.297    -0.055     -3.35
+H(0)          1.233e-39
+   H2              6.164e-40   6.165e-40   -39.210   -39.210     0.000     28.58
+O(0)          1.829e-14
+   O2              9.147e-15   9.149e-15   -14.039   -14.039     0.000     30.31
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,  65 atm)
 
-  CH4(g)         -117.19   -120.03   -2.84  CH4
+  CH4(g)         -116.78   -119.62   -2.84  CH4
   CO2(g)            1.63      0.12   -1.51  CO2	 Pressure  64.9 atm, phi 0.654
-  H2(g)           -36.18    -39.31   -3.13  H2
+  H2(g)           -36.08    -39.21   -3.13  H2
   H2O(g)           -1.49     -0.01    1.48  H2O	 Pressure   0.2 atm, phi 0.200
-  O2(g)           -10.91    -13.83   -2.93  O2
+  O2(g)           -11.11    -14.04   -2.93  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -1653,13 +1654,13 @@ H2O(g)            -0.76   1.742e-01  0.185   3.368e-02   3.922e-02   5.546e-03
 ----------------------------Description of solution----------------------------
 
                                        pH  =   3.105      Charge balance
-                                       pe  =  14.925      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  25°C)  = 317
+                                       pe  =  14.952      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm,  25°C)  = 288
                           Density (g/cm³)  =   1.01265
-                               Volume (L)  =   1.04695
-                        Viscosity (mPa s)  =   0.88943
+                               Volume (L)  =   1.04696
+                        Viscosity (mPa s)  =   0.88954
                         Activity of water  =   0.977
-                 Ionic strength (mol/kgw)  =   8.104e-04
+                 Ionic strength (mol/kgw)  =   8.102e-04
                        Mass of water (kg)  =   9.993e-01
                  Total alkalinity (eq/kg)  =   1.217e-09
                        Total CO2 (mol/kg)  =   1.385e+00
@@ -1676,30 +1677,30 @@ H2O(g)            -0.76   1.742e-01  0.185   3.368e-02   3.922e-02   5.546e-03
                                                Log       Log       Log    mole V
    Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
-   H+              8.104e-04   7.859e-04    -3.091    -3.105    -0.013      0.00
-   OH-             1.376e-11   1.333e-11   -10.861   -10.875    -0.014     -3.87
+   H+              8.102e-04   7.857e-04    -3.091    -3.105    -0.013      0.00
+   OH-             1.377e-11   1.333e-11   -10.861   -10.875    -0.014     -3.87
    H2O             5.551e+01   9.770e-01     1.744    -0.010     0.000     18.02
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -119.745  -119.744     0.000     35.54
+   CH4             0.000e+00   0.000e+00  -119.965  -119.965     0.000     35.54
 C(4)          1.385e+00
    CO2             1.320e+00   1.320e+00     0.121     0.121     0.000     34.40
    (CO2)2          3.198e-02   3.199e-02    -1.495    -1.495     0.000     68.81
-   HCO3-           8.104e-04   7.851e-04    -3.091    -3.105    -0.014     24.63
-   CO3-2           5.726e-11   5.043e-11   -10.242   -10.297    -0.055     -3.49
-H(0)          1.148e-39
-   H2              5.742e-40   5.744e-40   -39.241   -39.241     0.000     28.58
-O(0)          2.108e-14
-   O2              1.054e-14   1.054e-14   -13.977   -13.977     0.000     30.31
+   HCO3-           8.102e-04   7.849e-04    -3.091    -3.105    -0.014     24.79
+   CO3-2           5.726e-11   5.043e-11   -10.242   -10.297    -0.055     -3.35
+H(0)          1.012e-39
+   H2              5.058e-40   5.059e-40   -39.296   -39.296     0.000     28.58
+O(0)          2.717e-14
+   O2              1.359e-14   1.359e-14   -13.867   -13.867     0.000     30.31
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,  65 atm)
 
-  CH4(g)         -116.90   -119.74   -2.84  CH4
+  CH4(g)         -117.12   -119.96   -2.84  CH4
   CO2(g)            1.63      0.12   -1.51  CO2	 Pressure  64.9 atm, phi 0.654
-  H2(g)           -36.11    -39.24   -3.13  H2
+  H2(g)           -36.16    -39.30   -3.13  H2
   H2O(g)           -1.49     -0.01    1.48  H2O	 Pressure   0.2 atm, phi 0.185
-  O2(g)           -11.05    -13.98   -2.93  O2
+  O2(g)           -10.94    -13.87   -2.93  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -1747,13 +1748,13 @@ H2O(g)            -0.69   2.026e-01  0.159   3.922e-02   4.502e-02   5.801e-03
 ----------------------------Description of solution----------------------------
 
                                        pH  =   3.102      Charge balance
-                                       pe  =  14.876      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  25°C)  = 319
+                                       pe  =  14.961      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm,  25°C)  = 290
                           Density (g/cm³)  =   1.01297
                                Volume (L)  =   1.04694
-                        Viscosity (mPa s)  =   0.88937
+                        Viscosity (mPa s)  =   0.88947
                         Activity of water  =   0.977
-                 Ionic strength (mol/kgw)  =   8.156e-04
+                 Ionic strength (mol/kgw)  =   8.154e-04
                        Mass of water (kg)  =   9.992e-01
                  Total alkalinity (eq/kg)  =   1.217e-09
                        Total CO2 (mol/kg)  =   1.395e+00
@@ -1770,30 +1771,30 @@ H2O(g)            -0.69   2.026e-01  0.159   3.922e-02   4.502e-02   5.801e-03
                                                Log       Log       Log    mole V
    Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
-   H+              8.156e-04   7.909e-04    -3.089    -3.102    -0.013      0.00
-   OH-             1.374e-11   1.330e-11   -10.862   -10.876    -0.014     -3.86
+   H+              8.154e-04   7.907e-04    -3.089    -3.102    -0.013      0.00
+   OH-             1.374e-11   1.331e-11   -10.862   -10.876    -0.014     -3.86
    H2O             5.551e+01   9.768e-01     1.744    -0.010     0.000     18.01
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -119.338  -119.338     0.000     35.55
+   CH4             0.000e+00   0.000e+00  -120.015  -120.014     0.000     35.55
 C(4)          1.395e+00
    CO2             1.329e+00   1.329e+00     0.124     0.124     0.000     34.40
    (CO2)2          3.242e-02   3.243e-02    -1.489    -1.489     0.000     68.80
-   HCO3-           8.156e-04   7.901e-04    -3.089    -3.102    -0.014     24.64
-   CO3-2           5.762e-11   5.074e-11   -10.239   -10.295    -0.055     -3.45
-H(0)          1.443e-39
-   H2              7.215e-40   7.216e-40   -39.142   -39.142     0.000     28.57
-O(0)          1.320e-14
-   O2              6.601e-15   6.602e-15   -14.180   -14.180     0.000     30.30
+   HCO3-           8.154e-04   7.899e-04    -3.089    -3.102    -0.014     24.81
+   CO3-2           5.762e-11   5.074e-11   -10.239   -10.295    -0.055     -3.30
+H(0)          9.773e-40
+   H2              4.886e-40   4.887e-40   -39.311   -39.311     0.000     28.57
+O(0)          2.878e-14
+   O2              1.439e-14   1.439e-14   -13.842   -13.842     0.000     30.30
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,  70 atm)
 
-  CH4(g)         -116.49   -119.34   -2.85  CH4
+  CH4(g)         -117.17   -120.01   -2.85  CH4
   CO2(g)            1.63      0.12   -1.51  CO2	 Pressure  70.2 atm, phi 0.613
-  H2(g)           -36.01    -39.14   -3.14  H2
+  H2(g)           -36.17    -39.31   -3.14  H2
   H2O(g)           -1.49     -0.01    1.48  H2O	 Pressure   0.2 atm, phi 0.159
-  O2(g)           -11.25    -14.18   -2.93  O2
+  O2(g)           -10.91    -13.84   -2.93  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -1841,13 +1842,13 @@ H2O(g)            -0.61   2.464e-01  0.132   4.502e-02   5.114e-02   6.118e-03
 ----------------------------Description of solution----------------------------
 
                                        pH  =   3.097      Charge balance
-                                       pe  =  14.946      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  25°C)  = 323
+                                       pe  =  14.914      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm,  25°C)  = 293
                           Density (g/cm³)  =   1.01354
                                Volume (L)  =   1.04694
-                        Viscosity (mPa s)  =   0.88926
+                        Viscosity (mPa s)  =   0.88936
                         Activity of water  =   0.977
-                 Ionic strength (mol/kgw)  =   8.247e-04
+                 Ionic strength (mol/kgw)  =   8.244e-04
                        Mass of water (kg)  =   9.991e-01
                  Total alkalinity (eq/kg)  =   1.217e-09
                        Total CO2 (mol/kg)  =   1.411e+00
@@ -1864,30 +1865,30 @@ H2O(g)            -0.61   2.464e-01  0.132   4.502e-02   5.114e-02   6.118e-03
                                                Log       Log       Log    mole V
    Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
-   H+              8.247e-04   7.995e-04    -3.084    -3.097    -0.013      0.00
+   H+              8.244e-04   7.993e-04    -3.084    -3.097    -0.013      0.00
    OH-             1.371e-11   1.327e-11   -10.863   -10.877    -0.014     -3.82
    H2O             5.551e+01   9.766e-01     1.744    -0.010     0.000     18.01
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -119.859  -119.859     0.000     35.56
+   CH4             0.000e+00   0.000e+00  -119.602  -119.602     0.000     35.56
 C(4)          1.411e+00
    CO2             1.344e+00   1.344e+00     0.128     0.128     0.000     34.40
    (CO2)2          3.314e-02   3.315e-02    -1.480    -1.480     0.000     68.79
-   HCO3-           8.247e-04   7.987e-04    -3.084    -3.098    -0.014     24.65
-   CO3-2           5.829e-11   5.130e-11   -10.234   -10.290    -0.056     -3.36
-H(0)          1.058e-39
-   H2              5.289e-40   5.290e-40   -39.277   -39.277     0.000     28.57
-O(0)          2.406e-14
-   O2              1.203e-14   1.203e-14   -13.920   -13.920     0.000     30.29
+   HCO3-           8.244e-04   7.985e-04    -3.084    -3.098    -0.014     24.84
+   CO3-2           5.830e-11   5.130e-11   -10.234   -10.290    -0.056     -3.21
+H(0)          1.226e-39
+   H2              6.131e-40   6.132e-40   -39.212   -39.212     0.000     28.57
+O(0)          1.790e-14
+   O2              8.949e-15   8.951e-15   -14.048   -14.048     0.000     30.29
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,  80 atm)
 
-  CH4(g)         -117.01   -119.86   -2.85  CH4
+  CH4(g)         -116.75   -119.60   -2.85  CH4
   CO2(g)            1.64      0.13   -1.52  CO2	 Pressure  79.9 atm, phi 0.552
-  H2(g)           -36.14    -39.28   -3.14  H2
+  H2(g)           -36.07    -39.21   -3.14  H2
   H2O(g)           -1.49     -0.01    1.48  H2O	 Pressure   0.2 atm, phi 0.132
-  O2(g)           -10.98    -13.92   -2.93  O2
+  O2(g)           -11.11    -14.05   -2.93  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -1935,13 +1936,13 @@ H2O(g)            -0.51   3.084e-01  0.107   5.114e-02   5.758e-02   6.433e-03
 ----------------------------Description of solution----------------------------
 
                                        pH  =   3.091      Charge balance
-                                       pe  =  14.965      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  25°C)  = 328
+                                       pe  =  14.977      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm,  25°C)  = 297
                           Density (g/cm³)  =   1.01434
                                Volume (L)  =   1.04689
-                        Viscosity (mPa s)  =   0.88911
+                        Viscosity (mPa s)  =   0.88921
                         Activity of water  =   0.976
-                 Ionic strength (mol/kgw)  =   8.371e-04
+                 Ionic strength (mol/kgw)  =   8.368e-04
                        Mass of water (kg)  =   9.989e-01
                  Total alkalinity (eq/kg)  =   1.216e-09
                        Total CO2 (mol/kg)  =   1.432e+00
@@ -1958,30 +1959,30 @@ H2O(g)            -0.51   3.084e-01  0.107   5.114e-02   5.758e-02   6.433e-03
                                                Log       Log       Log    mole V
    Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
-   H+              8.371e-04   8.115e-04    -3.077    -3.091    -0.014      0.00
-   OH-             1.367e-11   1.323e-11   -10.864   -10.878    -0.014     -3.77
+   H+              8.368e-04   8.111e-04    -3.077    -3.091    -0.014      0.00
+   OH-             1.368e-11   1.324e-11   -10.864   -10.878    -0.014     -3.77
    H2O             5.551e+01   9.762e-01     1.744    -0.010     0.000     17.99
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -119.965  -119.965     0.000     35.58
+   CH4             0.000e+00   0.000e+00  -120.056  -120.056     0.000     35.58
 C(4)          1.432e+00
    CO2             1.363e+00   1.363e+00     0.134     0.134     0.000     34.39
    (CO2)2          3.408e-02   3.409e-02    -1.467    -1.467     0.000     68.78
-   HCO3-           8.371e-04   8.106e-04    -3.077    -3.091    -0.014     24.67
-   CO3-2           5.927e-11   5.212e-11   -10.227   -10.283    -0.056     -3.23
-H(0)          9.805e-40
-   H2              4.902e-40   4.903e-40   -39.310   -39.310     0.000     28.56
-O(0)          2.715e-14
-   O2              1.358e-14   1.358e-14   -13.867   -13.867     0.000     30.26
+   HCO3-           8.368e-04   8.103e-04    -3.077    -3.091    -0.014     24.89
+   CO3-2           5.929e-11   5.213e-11   -10.227   -10.283    -0.056     -3.08
+H(0)          9.303e-40
+   H2              4.651e-40   4.652e-40   -39.332   -39.332     0.000     28.56
+O(0)          3.016e-14
+   O2              1.508e-14   1.508e-14   -13.822   -13.821     0.000     30.26
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,  94 atm)
 
-  CH4(g)         -117.10   -119.96   -2.86  CH4
+  CH4(g)         -117.20   -120.06   -2.86  CH4
   CO2(g)            1.66      0.13   -1.53  CO2	 Pressure  94.1 atm, phi 0.485
-  H2(g)           -36.16    -39.31   -3.15  H2
+  H2(g)           -36.18    -39.33   -3.15  H2
   H2O(g)           -1.48     -0.01    1.47  H2O	 Pressure   0.3 atm, phi 0.107
-  O2(g)           -10.92    -13.87   -2.94  O2
+  O2(g)           -10.88    -13.82   -2.94  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -2028,14 +2029,14 @@ H2O(g)            -0.40   3.942e-01  0.085   5.758e-02   6.425e-02   6.677e-03
 
 ----------------------------Description of solution----------------------------
 
-                                       pH  =   3.082      Charge balance
-                                       pe  =  15.021      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  25°C)  = 334
+                                       pH  =   3.083      Charge balance
+                                       pe  =  14.941      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm,  25°C)  = 303
                           Density (g/cm³)  =   1.01543
                                Volume (L)  =   1.04675
-                        Viscosity (mPa s)  =   0.88890
+                        Viscosity (mPa s)  =   0.88900
                         Activity of water  =   0.976
-                 Ionic strength (mol/kgw)  =   8.537e-04
+                 Ionic strength (mol/kgw)  =   8.532e-04
                        Mass of water (kg)  =   9.988e-01
                  Total alkalinity (eq/kg)  =   1.216e-09
                        Total CO2 (mol/kg)  =   1.457e+00
@@ -2043,7 +2044,7 @@ H2O(g)            -0.40   3.942e-01  0.085   5.758e-02   6.425e-02   6.677e-03
                            Pressure (atm)  = 114.16
                   Electrical balance (eq)  =  -1.215e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  62
+                               Iterations  =  61
                                   Total H  = 1.108839e+02
                                   Total O  = 5.835300e+01
 
@@ -2052,30 +2053,30 @@ H2O(g)            -0.40   3.942e-01  0.085   5.758e-02   6.425e-02   6.677e-03
                                                Log       Log       Log    mole V
    Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
-   H+              8.537e-04   8.273e-04    -3.069    -3.082    -0.014      0.00
-   OH-             1.364e-11   1.320e-11   -10.865   -10.879    -0.014     -3.70
+   H+              8.532e-04   8.268e-04    -3.069    -3.083    -0.014      0.00
+   OH-             1.365e-11   1.321e-11   -10.865   -10.879    -0.014     -3.70
    H2O             5.551e+01   9.758e-01     1.744    -0.011     0.000     17.98
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -120.347  -120.347     0.000     35.61
+   CH4             0.000e+00   0.000e+00  -119.713  -119.713     0.000     35.61
 C(4)          1.457e+00
    CO2             1.386e+00   1.386e+00     0.142     0.142     0.000     34.38
    (CO2)2          3.526e-02   3.526e-02    -1.453    -1.453     0.000     68.76
-   HCO3-           8.537e-04   8.264e-04    -3.069    -3.083    -0.014     24.69
-   CO3-2           6.065e-11   5.326e-11   -10.217   -10.274    -0.056     -3.06
-H(0)          7.714e-40
-   H2              3.857e-40   3.858e-40   -39.414   -39.414     0.000     28.55
-O(0)          4.206e-14
-   O2              2.103e-14   2.103e-14   -13.677   -13.677     0.000     30.24
+   HCO3-           8.532e-04   8.259e-04    -3.069    -3.083    -0.014     24.95
+   CO3-2           6.067e-11   5.329e-11   -10.217   -10.273    -0.056     -2.90
+H(0)          1.111e-39
+   H2              5.555e-40   5.556e-40   -39.255   -39.255     0.000     28.55
+O(0)          2.028e-14
+   O2              1.014e-14   1.014e-14   -13.994   -13.994     0.000     30.24
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K, 114 atm)
 
-  CH4(g)         -117.47   -120.35   -2.87  CH4
+  CH4(g)         -116.84   -119.71   -2.87  CH4
   CO2(g)            1.68      0.14   -1.54  CO2	 Pressure 113.8 atm, phi 0.420
-  H2(g)           -36.26    -39.41   -3.16  H2
+  H2(g)           -36.10    -39.26   -3.16  H2
   H2O(g)           -1.48     -0.01    1.47  H2O	 Pressure   0.4 atm, phi 0.085
-  O2(g)           -10.72    -13.68   -2.95  O2
+  O2(g)           -11.04    -13.99   -2.95  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -2123,13 +2124,13 @@ H2O(g)            -0.29   5.106e-01  0.066   6.425e-02   7.108e-02   6.829e-03
 ----------------------------Description of solution----------------------------
 
                                        pH  =   3.072      Charge balance
-                                       pe  =  15.060      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  25°C)  = 343
+                                       pe  =  14.978      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm,  25°C)  = 311
                           Density (g/cm³)  =   1.01684
                                Volume (L)  =   1.04648
-                        Viscosity (mPa s)  =   0.88865
+                        Viscosity (mPa s)  =   0.88875
                         Activity of water  =   0.975
-                 Ionic strength (mol/kgw)  =   8.750e-04
+                 Ionic strength (mol/kgw)  =   8.742e-04
                        Mass of water (kg)  =   9.987e-01
                  Total alkalinity (eq/kg)  =   1.216e-09
                        Total CO2 (mol/kg)  =   1.488e+00
@@ -2146,30 +2147,30 @@ H2O(g)            -0.29   5.106e-01  0.066   6.425e-02   7.108e-02   6.829e-03
                                                Log       Log       Log    mole V
    Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
-   H+              8.750e-04   8.477e-04    -3.058    -3.072    -0.014      0.00
-   OH-             1.362e-11   1.317e-11   -10.866   -10.880    -0.014     -3.61
+   H+              8.742e-04   8.470e-04    -3.058    -3.072    -0.014      0.00
+   OH-             1.363e-11   1.318e-11   -10.866   -10.880    -0.014     -3.61
    H2O             5.551e+01   9.753e-01     1.744    -0.011     0.000     17.96
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -120.580  -120.580     0.000     35.64
+   CH4             0.000e+00   0.000e+00  -119.928  -119.928     0.000     35.64
 C(4)          1.488e+00
    CO2             1.413e+00   1.414e+00     0.150     0.150     0.000     34.37
    (CO2)2          3.667e-02   3.668e-02    -1.436    -1.436     0.000     68.73
-   HCO3-           8.750e-04   8.468e-04    -3.058    -3.072    -0.014     24.73
-   CO3-2           6.251e-11   5.483e-11   -10.204   -10.261    -0.057     -2.83
-H(0)          6.571e-40
-   H2              3.285e-40   3.286e-40   -39.483   -39.483     0.000     28.54
-O(0)          5.476e-14
-   O2              2.738e-14   2.739e-14   -13.563   -13.562     0.000     30.20
+   HCO3-           8.742e-04   8.461e-04    -3.058    -3.073    -0.014     25.03
+   CO3-2           6.256e-11   5.487e-11   -10.204   -10.261    -0.057     -2.66
+H(0)          9.564e-40
+   H2              4.782e-40   4.783e-40   -39.320   -39.320     0.000     28.54
+O(0)          2.585e-14
+   O2              1.292e-14   1.293e-14   -13.889   -13.889     0.000     30.20
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K, 141 atm)
 
-  CH4(g)         -117.69   -120.58   -2.89  CH4
+  CH4(g)         -117.04   -119.93   -2.89  CH4
   CO2(g)            1.70      0.15   -1.55  CO2	 Pressure 140.2 atm, phi 0.361
-  H2(g)           -36.31    -39.48   -3.17  H2
+  H2(g)           -36.15    -39.32   -3.17  H2
   H2O(g)           -1.47     -0.01    1.46  H2O	 Pressure   0.5 atm, phi 0.066
-  O2(g)           -10.60    -13.56   -2.97  O2
+  O2(g)           -10.92    -13.89   -2.97  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -2224,21 +2225,21 @@ H2O(g)            -0.18   6.655e-01  0.052   7.108e-02   7.795e-02   6.869e-03
 ----------------------------Description of solution----------------------------
 
                                        pH  =   3.059      Charge balance
-                                       pe  =  16.076      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  25°C)  = 353
+                                       pe  =  15.552      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm,  25°C)  = 320
                           Density (g/cm³)  =   1.01866
                                Volume (L)  =   1.04600
-                        Viscosity (mPa s)  =   0.88835
+                        Viscosity (mPa s)  =   0.88844
                         Activity of water  =   0.975
-                 Ionic strength (mol/kgw)  =   9.022e-04
+                 Ionic strength (mol/kgw)  =   9.010e-04
                        Mass of water (kg)  =   9.986e-01
                  Total alkalinity (eq/kg)  =   1.216e-09
                        Total CO2 (mol/kg)  =   1.523e+00
                          Temperature (°C)  =  25.00
                            Pressure (atm)  = 175.50
-                  Electrical balance (eq)  =  -1.215e-09
+                  Electrical balance (eq)  =  -1.214e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  40 (141 overall)
+                               Iterations  =  48 (149 overall)
                                   Total H  = 1.108565e+02
                                   Total O  = 5.846928e+01
 
@@ -2247,30 +2248,30 @@ H2O(g)            -0.18   6.655e-01  0.052   7.108e-02   7.795e-02   6.869e-03
                                                Log       Log       Log    mole V
    Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
-   H+              9.022e-04   8.736e-04    -3.045    -3.059    -0.014      0.00
-   OH-             1.361e-11   1.316e-11   -10.866   -10.881    -0.015     -3.49
+   H+              9.010e-04   8.725e-04    -3.045    -3.059    -0.014      0.00
+   OH-             1.363e-11   1.317e-11   -10.866   -10.880    -0.015     -3.49
    H2O             5.551e+01   9.748e-01     1.744    -0.011     0.000     17.93
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -128.619  -128.619     0.000     35.68
+   CH4             0.000e+00   0.000e+00  -124.435  -124.435     0.000     35.68
 C(4)          1.523e+00
    CO2             1.445e+00   1.445e+00     0.160     0.160     0.000     34.35
    (CO2)2          3.833e-02   3.834e-02    -1.416    -1.416     0.000     68.70
-   HCO3-           9.022e-04   8.727e-04    -3.045    -3.059    -0.014     24.77
-   CO3-2           6.500e-11   5.692e-11   -10.187   -10.245    -0.058     -2.53
+   HCO3-           9.010e-04   8.715e-04    -3.045    -3.060    -0.014     25.14
+   CO3-2           6.509e-11   5.700e-11   -10.186   -10.244    -0.058     -2.36
 H(0)          0.000e+00
-   H2              0.000e+00   0.000e+00   -41.508   -41.507     0.000     28.53
-O(0)          5.684e-10
-   O2              2.842e-10   2.842e-10    -9.546    -9.546     0.000     30.15
+   H2              0.000e+00   0.000e+00   -40.461   -40.461     0.000     28.53
+O(0)          4.595e-12
+   O2              2.298e-12   2.298e-12   -11.639   -11.639     0.000     30.15
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K, 176 atm)
 
-  CH4(g)         -125.71   -128.62   -2.91  CH4
+  CH4(g)         -121.52   -124.43   -2.91  CH4
   CO2(g)            1.73      0.16   -1.57  CO2	 Pressure 174.8 atm, phi 0.310
-  H2(g)           -38.32    -41.51   -3.19  H2
+  H2(g)           -37.27    -40.46   -3.19  H2
   H2O(g)           -1.46     -0.01    1.45  H2O	 Pressure   0.7 atm, phi 0.052
-  O2(g)            -6.56     -9.55   -2.99  O2
+  O2(g)            -8.65    -11.64   -2.99  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -2324,54 +2325,54 @@ H2O(g)            -0.06   8.678e-01  0.041   7.795e-02   8.472e-02   6.772e-03
 
 ----------------------------Description of solution----------------------------
 
-                                       pH  =   3.043      Charge balance
-                                       pe  =  16.091      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  25°C)  = 367
+                                       pH  =   3.044      Charge balance
+                                       pe  =  16.115      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm,  25°C)  = 333
                           Density (g/cm³)  =   1.02093
                                Volume (L)  =   1.04525
-                        Viscosity (mPa s)  =   0.88802
+                        Viscosity (mPa s)  =   0.88812
                         Activity of water  =   0.974
-                 Ionic strength (mol/kgw)  =   9.364e-04
+                 Ionic strength (mol/kgw)  =   9.345e-04
                        Mass of water (kg)  =   9.985e-01
-                 Total alkalinity (eq/kg)  =   1.216e-09
+                 Total alkalinity (eq/kg)  =   1.215e-09
                        Total CO2 (mol/kg)  =   1.562e+00
                          Temperature (°C)  =  25.00
                            Pressure (atm)  = 220.47
-                  Electrical balance (eq)  =  -1.215e-09
+                  Electrical balance (eq)  =  -1.213e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  35 (136 overall)
+                               Iterations  =  38 (139 overall)
                                   Total H  = 1.108430e+02
-                                  Total O  = 5.854161e+01
+                                  Total O  = 5.854160e+01
 
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
    Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
-   H+              9.364e-04   9.063e-04    -3.029    -3.043    -0.014      0.00
-   OH-             1.362e-11   1.316e-11   -10.866   -10.881    -0.015     -3.34
+   H+              9.345e-04   9.045e-04    -3.029    -3.044    -0.014      0.00
+   OH-             1.365e-11   1.319e-11   -10.865   -10.880    -0.015     -3.34
    H2O             5.551e+01   9.741e-01     1.744    -0.011     0.000     17.89
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -128.630  -128.630     0.000     35.73
+   CH4             0.000e+00   0.000e+00  -128.831  -128.831     0.000     35.73
 C(4)          1.562e+00
    CO2             1.481e+00   1.481e+00     0.171     0.171     0.000     34.33
    (CO2)2          4.026e-02   4.027e-02    -1.395    -1.395     0.000     68.66
-   HCO3-           9.364e-04   9.053e-04    -3.029    -3.043    -0.015     24.82
-   CO3-2           6.829e-11   5.967e-11   -10.166   -10.224    -0.059     -2.16
+   HCO3-           9.345e-04   9.035e-04    -3.029    -3.044    -0.015     25.28
+   CO3-2           6.845e-11   5.982e-11   -10.165   -10.223    -0.059     -1.98
 H(0)          0.000e+00
-   H2              0.000e+00   0.000e+00   -41.528   -41.528     0.000     28.51
-O(0)          5.685e-10
-   O2              2.842e-10   2.843e-10    -9.546    -9.546     0.000     30.09
+   H2              0.000e+00   0.000e+00   -41.579   -41.578     0.000     28.51
+O(0)          7.163e-10
+   O2              3.582e-10   3.582e-10    -9.446    -9.446     0.000     30.09
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K, 220 atm)
 
-  CH4(g)         -125.69   -128.63   -2.94  CH4
+  CH4(g)         -125.89   -128.83   -2.94  CH4
   CO2(g)            1.77      0.17   -1.60  CO2	 Pressure 219.6 atm, phi 0.270
-  H2(g)           -38.32    -41.53   -3.21  H2
+  H2(g)           -38.37    -41.58   -3.21  H2
   H2O(g)           -1.44     -0.01    1.43  H2O	 Pressure   0.9 atm, phi 0.041
-  O2(g)            -6.54     -9.55   -3.01  O2
+  O2(g)            -6.44     -9.45   -3.01  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -2425,54 +2426,54 @@ H2O(g)             0.05   1.127e+00  0.033   8.472e-02   9.124e-02   6.514e-03
 
 ----------------------------Description of solution----------------------------
 
-                                       pH  =   3.023      Charge balance
-                                       pe  =  16.109      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  25°C)  = 384
+                                       pH  =   3.025      Charge balance
+                                       pe  =  16.133      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm,  25°C)  = 349
                           Density (g/cm³)  =   1.02376
                                Volume (L)  =   1.04415
-                        Viscosity (mPa s)  =   0.88771
+                        Viscosity (mPa s)  =   0.88780
                         Activity of water  =   0.973
-                 Ionic strength (mol/kgw)  =   9.794e-04
+                 Ionic strength (mol/kgw)  =   9.763e-04
                        Mass of water (kg)  =   9.983e-01
-                 Total alkalinity (eq/kg)  =   1.216e-09
+                 Total alkalinity (eq/kg)  =   1.215e-09
                        Total CO2 (mol/kg)  =   1.607e+00
                          Temperature (°C)  =  25.00
                            Pressure (atm)  = 277.89
-                  Electrical balance (eq)  =  -1.214e-09
+                  Electrical balance (eq)  =  -1.213e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
                                Iterations  =  36 (137 overall)
                                   Total H  = 1.108300e+02
-                                  Total O  = 5.862319e+01
+                                  Total O  = 5.862318e+01
 
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
    Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
-   H+              9.794e-04   9.474e-04    -3.009    -3.023    -0.014      0.00
-   OH-             1.366e-11   1.319e-11   -10.865   -10.880    -0.015     -3.15
+   H+              9.763e-04   9.444e-04    -3.010    -3.025    -0.014      0.00
+   OH-             1.370e-11   1.323e-11   -10.863   -10.878    -0.015     -3.15
    H2O             5.551e+01   9.734e-01     1.744    -0.012     0.000     17.85
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -128.646  -128.646     0.000     35.80
+   CH4             0.000e+00   0.000e+00  -128.847  -128.846     0.000     35.80
 C(4)          1.607e+00
    CO2             1.521e+00   1.521e+00     0.182     0.182     0.000     34.30
    (CO2)2          4.246e-02   4.247e-02    -1.372    -1.372     0.000     68.61
-   HCO3-           9.794e-04   9.463e-04    -3.009    -3.024    -0.015     24.89
-   CO3-2           7.261e-11   6.329e-11   -10.139   -10.199    -0.060     -1.70
+   HCO3-           9.763e-04   9.433e-04    -3.010    -3.025    -0.015     25.45
+   CO3-2           7.290e-11   6.355e-11   -10.137   -10.197    -0.060     -1.51
 H(0)          0.000e+00
-   H2              0.000e+00   0.000e+00   -41.555   -41.555     0.000     28.48
-O(0)          5.685e-10
-   O2              2.843e-10   2.843e-10    -9.546    -9.546     0.000     30.02
+   H2              0.000e+00   0.000e+00   -41.605   -41.605     0.000     28.48
+O(0)          7.164e-10
+   O2              3.582e-10   3.583e-10    -9.446    -9.446     0.000     30.02
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K, 278 atm)
 
-  CH4(g)         -125.67   -128.65   -2.98  CH4
+  CH4(g)         -125.87   -128.85   -2.98  CH4
   CO2(g)            1.82      0.18   -1.64  CO2	 Pressure 276.8 atm, phi 0.238
-  H2(g)           -38.31    -41.55   -3.24  H2
+  H2(g)           -38.36    -41.60   -3.24  H2
   H2O(g)           -1.43     -0.01    1.42  H2O	 Pressure   1.1 atm, phi 0.033
-  O2(g)            -6.51     -9.55   -3.04  O2
+  O2(g)            -6.41     -9.45   -3.04  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -2526,54 +2527,54 @@ H2O(g)             0.16   1.455e+00  0.027   9.124e-02   9.730e-02   6.064e-03
 
 ----------------------------Description of solution----------------------------
 
-                                       pH  =   3.000      Charge balance
-                                       pe  =  16.130      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  25°C)  = 405
+                                       pH  =   3.003      Charge balance
+                                       pe  =  16.153      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm,  25°C)  = 368
                           Density (g/cm³)  =   1.02723
                                Volume (L)  =   1.04258
-                        Viscosity (mPa s)  =   0.88747
+                        Viscosity (mPa s)  =   0.88755
                         Activity of water  =   0.973
-                 Ionic strength (mol/kgw)  =   1.033e-03
+                 Ionic strength (mol/kgw)  =   1.028e-03
                        Mass of water (kg)  =   9.982e-01
-                 Total alkalinity (eq/kg)  =   1.216e-09
+                 Total alkalinity (eq/kg)  =   1.215e-09
                        Total CO2 (mol/kg)  =   1.655e+00
                          Temperature (°C)  =  25.00
                            Pressure (atm)  = 350.70
-                  Electrical balance (eq)  =  -1.214e-09
+                  Electrical balance (eq)  =  -1.213e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  35 (136 overall)
+                               Iterations  =  36 (137 overall)
                                   Total H  = 1.108178e+02
-                                  Total O  = 5.871355e+01
+                                  Total O  = 5.871354e+01
 
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
    Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
-   H+              1.033e-03   9.990e-04    -2.986    -3.000    -0.015      0.00
-   OH-             1.373e-11   1.325e-11   -10.862   -10.878    -0.016     -2.93
+   H+              1.028e-03   9.942e-04    -2.988    -3.003    -0.015      0.00
+   OH-             1.380e-11   1.332e-11   -10.860   -10.876    -0.016     -2.93
    H2O             5.551e+01   9.726e-01     1.744    -0.012     0.000     17.79
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -128.668  -128.668     0.000     35.87
+   CH4             0.000e+00   0.000e+00  -128.869  -128.869     0.000     35.87
 C(4)          1.655e+00
    CO2             1.564e+00   1.565e+00     0.194     0.194     0.000     34.27
    (CO2)2          4.492e-02   4.493e-02    -1.348    -1.347     0.000     68.54
-   HCO3-           1.033e-03   9.978e-04    -2.986    -3.001    -0.015     24.98
-   CO3-2           7.829e-11   6.803e-11   -10.106   -10.167    -0.061     -1.13
+   HCO3-           1.028e-03   9.930e-04    -2.988    -3.003    -0.015     25.66
+   CO3-2           7.880e-11   6.850e-11   -10.103   -10.164    -0.061     -0.93
 H(0)          0.000e+00
-   H2              0.000e+00   0.000e+00   -41.588   -41.588     0.000     28.46
-O(0)          5.686e-10
-   O2              2.843e-10   2.844e-10    -9.546    -9.546     0.000     29.93
+   H2              0.000e+00   0.000e+00   -41.638   -41.638     0.000     28.46
+O(0)          7.165e-10
+   O2              3.583e-10   3.583e-10    -9.446    -9.446     0.000     29.93
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K, 351 atm)
 
-  CH4(g)         -125.64   -128.67   -3.02  CH4
+  CH4(g)         -125.84   -128.87   -3.02  CH4
   CO2(g)            1.88      0.19   -1.68  CO2	 Pressure 349.2 atm, phi 0.215
-  H2(g)           -38.31    -41.59   -3.28  H2
+  H2(g)           -38.36    -41.64   -3.28  H2
   H2O(g)           -1.40     -0.01    1.39  H2O	 Pressure   1.5 atm, phi 0.027
-  O2(g)            -6.47     -9.55   -3.08  O2
+  O2(g)            -6.37     -9.45   -3.08  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -2627,54 +2628,54 @@ H2O(g)             0.27   1.863e+00  0.023   9.730e-02   1.027e-01   5.386e-03
 
 ----------------------------Description of solution----------------------------
 
-                                       pH  =   2.973      Charge balance
-                                       pe  =  16.156      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  25°C)  = 432
+                                       pH  =   2.976      Charge balance
+                                       pe  =  16.178      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm,  25°C)  = 393
                           Density (g/cm³)  =   1.03147
-                               Volume (L)  =   1.04040
-                        Viscosity (mPa s)  =   0.88743
+                               Volume (L)  =   1.04041
+                        Viscosity (mPa s)  =   0.88750
                         Activity of water  =   0.972
-                 Ionic strength (mol/kgw)  =   1.102e-03
+                 Ionic strength (mol/kgw)  =   1.094e-03
                        Mass of water (kg)  =   9.981e-01
-                 Total alkalinity (eq/kg)  =   1.216e-09
+                 Total alkalinity (eq/kg)  =   1.215e-09
                        Total CO2 (mol/kg)  =   1.707e+00
                          Temperature (°C)  =  25.00
                            Pressure (atm)  = 442.66
-                  Electrical balance (eq)  =  -1.214e-09
+                  Electrical balance (eq)  =  -1.213e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
                                Iterations  =  36 (137 overall)
                                   Total H  = 1.108071e+02
-                                  Total O  = 5.881181e+01
+                                  Total O  = 5.881180e+01
 
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
    Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
-   H+              1.102e-03   1.064e-03    -2.958    -2.973    -0.015      0.00
-   OH-             1.385e-11   1.335e-11   -10.858   -10.874    -0.016     -2.66
+   H+              1.094e-03   1.056e-03    -2.961    -2.976    -0.015      0.00
+   OH-             1.395e-11   1.345e-11   -10.855   -10.871    -0.016     -2.66
    H2O             5.551e+01   9.718e-01     1.744    -0.012     0.000     17.73
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -128.699  -128.699     0.000     35.96
+   CH4             0.000e+00   0.000e+00  -128.900  -128.899     0.000     35.96
 C(4)          1.707e+00
    CO2             1.611e+00   1.611e+00     0.207     0.207     0.000     34.23
    (CO2)2          4.764e-02   4.765e-02    -1.322    -1.322     0.000     68.46
-   HCO3-           1.102e-03   1.063e-03    -2.958    -2.974    -0.016     25.08
-   CO3-2           8.579e-11   7.426e-11   -10.067   -10.129    -0.063     -0.45
+   HCO3-           1.094e-03   1.055e-03    -2.961    -2.977    -0.016     25.91
+   CO3-2           8.669e-11   7.509e-11   -10.062   -10.124    -0.062     -0.24
 H(0)          0.000e+00
-   H2              0.000e+00   0.000e+00   -41.630   -41.630     0.000     28.42
-O(0)          5.686e-10
-   O2              2.843e-10   2.844e-10    -9.546    -9.546     0.000     29.83
+   H2              0.000e+00   0.000e+00   -41.680   -41.680     0.000     28.42
+O(0)          7.166e-10
+   O2              3.583e-10   3.584e-10    -9.446    -9.446     0.000     29.83
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K, 443 atm)
 
-  CH4(g)         -125.61   -128.70   -3.08  CH4
+  CH4(g)         -125.82   -128.90   -3.08  CH4
   CO2(g)            1.94      0.21   -1.74  CO2	 Pressure 440.8 atm, phi 0.199
-  H2(g)           -38.31    -41.63   -3.32  H2
+  H2(g)           -38.36    -41.68   -3.32  H2
   H2O(g)           -1.38     -0.01    1.36  H2O	 Pressure   1.9 atm, phi 0.023
-  O2(g)            -6.42     -9.55   -3.13  O2
+  O2(g)            -6.32     -9.45   -3.13  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -2711,7 +2712,7 @@ Reaction 1.
 Total pressure: 558.75      atmospheres          (Peng-Robinson calculation)
     Gas volume:   1.00e+00 liters
   Molar volume:   3.95e-02 liters/mole
-   P * Vm / RT:  0.90094  (Compressibility Factor Z) 
+   P * Vm / RT:  0.90095  (Compressibility Factor Z) 
 
                                                         Moles in gas
                                             ----------------------------------
@@ -2728,54 +2729,54 @@ H2O(g)             0.37   2.361e+00  0.019   1.027e-01   1.071e-01   4.442e-03
 
 ----------------------------Description of solution----------------------------
 
-                                       pH  =   2.940      Charge balance
-                                       pe  =  16.186      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  25°C)  = 466
+                                       pH  =   2.945      Charge balance
+                                       pe  =  16.206      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm,  25°C)  = 425
                           Density (g/cm³)  =   1.03663
                                Volume (L)  =   1.03747
-                        Viscosity (mPa s)  =   0.88778
+                        Viscosity (mPa s)  =   0.88783
                         Activity of water  =   0.971
-                 Ionic strength (mol/kgw)  =   1.189e-03
+                 Ionic strength (mol/kgw)  =   1.176e-03
                        Mass of water (kg)  =   9.980e-01
-                 Total alkalinity (eq/kg)  =   1.214e-09
+                 Total alkalinity (eq/kg)  =   1.215e-09
                        Total CO2 (mol/kg)  =   1.762e+00
                          Temperature (°C)  =  25.00
                            Pressure (atm)  = 558.75
-                  Electrical balance (eq)  =  -1.211e-09
+                  Electrical balance (eq)  =  -1.213e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  32 (133 overall)
+                               Iterations  =  37 (138 overall)
                                   Total H  = 1.107982e+02
-                                  Total O  = 5.891647e+01
+                                  Total O  = 5.891645e+01
 
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
    Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
-   H+              1.189e-03   1.147e-03    -2.925    -2.940    -0.016      0.00
-   OH-             1.403e-11   1.350e-11   -10.853   -10.870    -0.016     -2.33
+   H+              1.176e-03   1.135e-03    -2.930    -2.945    -0.015      0.00
+   OH-             1.418e-11   1.366e-11   -10.848   -10.865    -0.016     -2.33
    H2O             5.551e+01   9.709e-01     1.744    -0.013     0.000     17.64
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -128.741  -128.741     0.000     36.07
+   CH4             0.000e+00   0.000e+00  -128.942  -128.941     0.000     36.07
 C(4)          1.762e+00
    CO2             1.660e+00   1.660e+00     0.220     0.220     0.000     34.18
    (CO2)2          5.057e-02   5.059e-02    -1.296    -1.296     0.000     68.35
-   HCO3-           1.189e-03   1.146e-03    -2.925    -2.941    -0.016     25.21
-   CO3-2           9.577e-11   8.253e-11   -10.019   -10.083    -0.065      0.35
+   HCO3-           1.176e-03   1.133e-03    -2.930    -2.946    -0.016     26.21
+   CO3-2           9.737e-11   8.398e-11   -10.012   -10.076    -0.064      0.59
 H(0)          0.000e+00
-   H2              0.000e+00   0.000e+00   -41.683   -41.683     0.000     28.38
-O(0)          5.687e-10
-   O2              2.843e-10   2.844e-10    -9.546    -9.546     0.000     29.70
+   H2              0.000e+00   0.000e+00   -41.733   -41.733     0.000     28.38
+O(0)          7.167e-10
+   O2              3.583e-10   3.584e-10    -9.446    -9.446     0.000     29.70
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K, 559 atm)
 
-  CH4(g)         -125.58   -128.74   -3.16  CH4
+  CH4(g)         -125.78   -128.94   -3.16  CH4
   CO2(g)            2.03      0.22   -1.81  CO2	 Pressure 556.4 atm, phi 0.191
-  H2(g)           -38.30    -41.68   -3.38  H2
+  H2(g)           -38.35    -41.73   -3.38  H2
   H2O(g)           -1.34     -0.01    1.33  H2O	 Pressure   2.4 atm, phi 0.019
-  O2(g)            -6.36     -9.55   -3.19  O2
+  O2(g)            -6.26     -9.45   -3.19  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -2931,11 +2932,11 @@ H2O(g)            -0.85   1.400e-01  0.872   4.591e-03   5.717e-03   1.126e-03
 ----------------------------Description of solution----------------------------
 
                                        pH  =   3.402      Charge balance
-                                       pe  =  12.494      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  50°C)  = 207
+                                       pe  =  12.495      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm,  50°C)  = 205
                           Density (g/cm³)  =   0.99137
                                Volume (L)  =   1.02222
-                        Viscosity (mPa s)  =   0.54697
+                        Viscosity (mPa s)  =   0.54698
                         Activity of water  =   0.995
                  Ionic strength (mol/kgw)  =   4.059e-04
                        Mass of water (kg)  =   9.999e-01
@@ -2958,16 +2959,16 @@ H2O(g)            -0.85   1.400e-01  0.872   4.591e-03   5.717e-03   1.126e-03
    OH-             1.426e-10   1.392e-10    -9.846    -9.856    -0.011     -3.83
    H2O             5.551e+01   9.948e-01     1.744    -0.002     0.000     18.22
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -106.546  -106.546     0.000     37.34
+   CH4             0.000e+00   0.000e+00  -106.551  -106.551     0.000     37.34
 C(4)          3.070e-01
    CO2             2.998e-01   2.998e-01    -0.523    -0.523     0.000     35.64
    (CO2)2          3.375e-03   3.375e-03    -2.472    -2.472     0.000     71.28
-   HCO3-           4.059e-04   3.963e-04    -3.392    -3.402    -0.010     25.63
-   CO3-2           7.490e-11   6.807e-11   -10.126   -10.167    -0.042     -3.03
-H(0)          1.787e-35
-   H2              8.933e-36   8.934e-36   -35.049   -35.049     0.000     28.58
-O(0)          2.783e-15
-   O2              1.391e-15   1.391e-15   -14.857   -14.857     0.000     31.89
+   HCO3-           4.059e-04   3.963e-04    -3.392    -3.402    -0.010     25.62
+   CO3-2           7.490e-11   6.807e-11   -10.126   -10.167    -0.042     -3.09
+H(0)          1.781e-35
+   H2              8.907e-36   8.908e-36   -35.050   -35.050     0.000     28.58
+O(0)          2.799e-15
+   O2              1.399e-15   1.400e-15   -14.854   -14.854     0.000     31.89
 
 ------------------------------Saturation indices-------------------------------
 
@@ -2977,7 +2978,7 @@ O(0)          2.783e-15
   CO2(g)            1.20     -0.52   -1.72  CO2	 Pressure  17.0 atm, phi 0.928
   H2(g)           -31.91    -35.05   -3.14  H2
   H2O(g)           -0.91     -0.00    0.91  H2O	 Pressure   0.1 atm, phi 0.872
-  O2(g)           -11.82    -14.86   -3.04  O2
+  O2(g)           -11.82    -14.85   -3.04  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -3026,11 +3027,11 @@ H2O(g)            -0.79   1.615e-01  0.761   5.717e-03   7.178e-03   1.461e-03
 ----------------------------Description of solution----------------------------
 
                                        pH  =   3.277      Charge balance
-                                       pe  =   2.576      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  50°C)  = 277
+                                       pe  =   2.454      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm,  50°C)  = 270
                           Density (g/cm³)  =   0.99409
                                Volume (L)  =   1.03007
-                        Viscosity (mPa s)  =   0.54733
+                        Viscosity (mPa s)  =   0.54734
                         Activity of water  =   0.991
                  Ionic strength (mol/kgw)  =   5.432e-04
                        Mass of water (kg)  =   9.999e-01
@@ -3040,7 +3041,7 @@ H2O(g)            -0.79   1.615e-01  0.761   5.717e-03   7.178e-03   1.461e-03
                            Pressure (atm)  = 32.84
                   Electrical balance (eq)  =  -1.216e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  38
+                               Iterations  =  35
                                   Total H  = 1.109981e+02
                                   Total O  = 5.659456e+01
 
@@ -3052,27 +3053,27 @@ H2O(g)            -0.79   1.615e-01  0.761   5.717e-03   7.178e-03   1.461e-03
    H+              5.432e-04   5.288e-04    -3.265    -3.277    -0.012      0.00
    OH-             1.083e-10   1.053e-10    -9.965    -9.978    -0.012     -3.84
    H2O             5.551e+01   9.909e-01     1.744    -0.004     0.000     18.21
-C(-4)         1.084e-26
-   CH4             1.084e-26   1.084e-26   -25.965   -25.965     0.000     37.35
+C(-4)         1.040e-25
+   CH4             1.040e-25   1.040e-25   -24.983   -24.983     0.000     37.35
 C(4)          5.478e-01
    CO2             5.265e-01   5.265e-01    -0.279    -0.279     0.000     35.62
    (CO2)2          1.041e-02   1.041e-02    -1.983    -1.983     0.000     71.25
-   HCO3-           5.432e-04   5.285e-04    -3.265    -3.277    -0.012     25.66
-   CO3-2           7.725e-11   6.921e-11   -10.112   -10.160    -0.048     -2.85
-H(0)          2.140e-15
-   H2              1.070e-15   1.070e-15   -14.971   -14.971     0.000     28.57
+   HCO3-           5.432e-04   5.284e-04    -3.265    -3.277    -0.012     25.68
+   CO3-2           7.726e-11   6.922e-11   -10.112   -10.160    -0.048     -2.93
+H(0)          3.765e-15
+   H2              1.883e-15   1.883e-15   -14.725   -14.725     0.000     28.57
 O(0)          0.000e+00
-   O2              0.000e+00   0.000e+00   -55.030   -55.030     0.000     31.85
+   O2              0.000e+00   0.000e+00   -55.521   -55.521     0.000     31.85
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(323 K,  33 atm)
 
-  CH4(g)          -22.99    -25.96   -2.98  CH4
+  CH4(g)          -22.00    -24.98   -2.98  CH4
   CO2(g)            1.45     -0.28   -1.73  CO2	 Pressure  32.7 atm, phi 0.864
-  H2(g)           -11.82    -14.97   -3.15  H2
+  H2(g)           -11.57    -14.73   -3.15  H2
   H2O(g)           -0.91     -0.00    0.91  H2O	 Pressure   0.2 atm, phi 0.761
-  O2(g)           -51.98    -55.03   -3.05  O2
+  O2(g)           -52.47    -55.52   -3.05  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -3121,11 +3122,11 @@ H2O(g)            -0.73   1.861e-01  0.665   7.178e-03   9.044e-03   1.866e-03
 ----------------------------Description of solution----------------------------
 
                                        pH  =   3.215      Charge balance
-                                       pe  =   2.255      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  50°C)  = 320
+                                       pe  =   2.643      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm,  50°C)  = 308
                           Density (g/cm³)  =   0.99620
                                Volume (L)  =   1.03584
-                        Viscosity (mPa s)  =   0.54764
+                        Viscosity (mPa s)  =   0.54765
                         Activity of water  =   0.988
                  Ionic strength (mol/kgw)  =   6.276e-04
                        Mass of water (kg)  =   9.998e-01
@@ -3145,29 +3146,29 @@ H2O(g)            -0.73   1.861e-01  0.665   7.178e-03   9.044e-03   1.866e-03
    Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
    H+              6.276e-04   6.099e-04    -3.202    -3.215    -0.012      0.00
-   OH-             9.490e-11   9.211e-11   -10.023   -10.036    -0.013     -3.86
+   OH-             9.491e-11   9.211e-11   -10.023   -10.036    -0.013     -3.86
    H2O             5.551e+01   9.879e-01     1.744    -0.005     0.000     18.20
-C(-4)         1.625e-23
-   CH4             1.625e-23   1.625e-23   -22.789   -22.789     0.000     37.36
+C(-4)         1.291e-26
+   CH4             1.291e-26   1.291e-26   -25.889   -25.889     0.000     37.36
 C(4)          7.286e-01
    CO2             6.920e-01   6.921e-01    -0.160    -0.160     0.000     35.61
    (CO2)2          1.798e-02   1.798e-02    -1.745    -1.745     0.000     71.22
-   HCO3-           6.276e-04   6.094e-04    -3.202    -3.215    -0.013     25.69
-   CO3-2           7.902e-11   7.024e-11   -10.102   -10.153    -0.051     -2.70
-H(0)          1.229e-14
-   H2              6.145e-15   6.146e-15   -14.211   -14.211     0.000     28.57
+   HCO3-           6.276e-04   6.094e-04    -3.202    -3.215    -0.013     25.74
+   CO3-2           7.904e-11   7.026e-11   -10.102   -10.153    -0.051     -2.79
+H(0)          2.063e-15
+   H2              1.032e-15   1.032e-15   -14.986   -14.986     0.000     28.57
 O(0)          0.000e+00
-   O2              0.000e+00   0.000e+00   -56.563   -56.563     0.000     31.82
+   O2              0.000e+00   0.000e+00   -55.013   -55.013     0.000     31.82
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(323 K,  47 atm)
 
-  CH4(g)          -19.80    -22.79   -2.99  CH4
+  CH4(g)          -22.90    -25.89   -2.99  CH4
   CO2(g)            1.58     -0.16   -1.74  CO2	 Pressure  46.7 atm, phi 0.809
-  H2(g)           -11.05    -14.21   -3.16  H2
+  H2(g)           -11.83    -14.99   -3.16  H2
   H2O(g)           -0.91     -0.01    0.90  H2O	 Pressure   0.2 atm, phi 0.665
-  O2(g)           -53.51    -56.56   -3.05  O2
+  O2(g)           -51.96    -55.01   -3.05  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -3216,21 +3217,21 @@ H2O(g)            -0.67   2.136e-01  0.583   9.044e-03   1.139e-02   2.342e-03
 ----------------------------Description of solution----------------------------
 
                                        pH  =   3.178      Charge balance
-                                       pe  =   2.294      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  50°C)  = 348
+                                       pe  =  12.681      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm,  50°C)  = 333
                           Density (g/cm³)  =   0.99780
                                Volume (L)  =   1.03988
-                        Viscosity (mPa s)  =   0.54790
+                        Viscosity (mPa s)  =   0.54791
                         Activity of water  =   0.986
                  Ionic strength (mol/kgw)  =   6.831e-04
                        Mass of water (kg)  =   9.998e-01
-                 Total alkalinity (eq/kg)  =   1.216e-09
+                 Total alkalinity (eq/kg)  =   1.217e-09
                        Total CO2 (mol/kg)  =   8.589e-01
                          Temperature (°C)  =  50.00
                            Pressure (atm)  = 59.15
                   Electrical balance (eq)  =  -1.216e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  22
+                               Iterations  =  30
                                   Total H  = 1.109897e+02
                                   Total O  = 5.721235e+01
 
@@ -3239,30 +3240,30 @@ H2O(g)            -0.67   2.136e-01  0.583   9.044e-03   1.139e-02   2.342e-03
                                                Log       Log       Log    mole V
    Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
-   H+              6.831e-04   6.631e-04    -3.166    -3.178    -0.013      0.00
-   OH-             8.811e-11   8.541e-11   -10.055   -10.069    -0.014     -3.87
+   H+              6.831e-04   6.630e-04    -3.166    -3.178    -0.013      0.00
+   OH-             8.811e-11   8.541e-11   -10.055   -10.068    -0.014     -3.87
    H2O             5.551e+01   9.858e-01     1.744    -0.006     0.000     18.19
-C(-4)         1.791e-23
-   CH4             1.791e-23   1.791e-23   -22.747   -22.747     0.000     37.37
+C(-4)         0.000e+00
+   CH4             0.000e+00   0.000e+00  -105.840  -105.840     0.000     37.37
 C(4)          8.589e-01
    CO2             8.091e-01   8.092e-01    -0.092    -0.092     0.000     35.60
    (CO2)2          2.458e-02   2.458e-02    -1.609    -1.609     0.000     71.19
-   HCO3-           6.831e-04   6.625e-04    -3.166    -3.179    -0.013     25.71
-   CO3-2           8.042e-11   7.115e-11   -10.095   -10.148    -0.053     -2.57
-H(0)          1.199e-14
-   H2              5.996e-15   5.997e-15   -14.222   -14.222     0.000     28.56
-O(0)          0.000e+00
-   O2              0.000e+00   0.000e+00   -56.554   -56.554     0.000     31.79
+   HCO3-           6.831e-04   6.625e-04    -3.166    -3.179    -0.013     25.79
+   CO3-2           8.045e-11   7.117e-11   -10.094   -10.148    -0.053     -2.68
+H(0)          2.022e-35
+   H2              1.011e-35   1.011e-35   -34.995   -34.995     0.000     28.56
+O(0)          1.963e-15
+   O2              9.815e-16   9.816e-16   -15.008   -15.008     0.000     31.79
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(323 K,  59 atm)
 
-  CH4(g)          -19.75    -22.75   -2.99  CH4
+  CH4(g)         -102.84   -105.84   -2.99  CH4
   CO2(g)            1.65     -0.09   -1.74  CO2	 Pressure  58.9 atm, phi 0.763
-  H2(g)           -11.06    -14.22   -3.16  H2
+  H2(g)           -31.83    -35.00   -3.16  H2
   H2O(g)           -0.90     -0.01    0.90  H2O	 Pressure   0.2 atm, phi 0.583
-  O2(g)           -53.49    -56.55   -3.06  O2
+  O2(g)           -11.95    -15.01   -3.06  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -3311,15 +3312,15 @@ H2O(g)            -0.61   2.437e-01  0.514   1.139e-02   1.427e-02   2.881e-03
 ----------------------------Description of solution----------------------------
 
                                        pH  =   3.156      Charge balance
-                                       pe  =   2.084      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  50°C)  = 367
+                                       pe  =  12.723      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm,  50°C)  = 349
                           Density (g/cm³)  =   0.99898
                                Volume (L)  =   1.04261
-                        Viscosity (mPa s)  =   0.54812
+                        Viscosity (mPa s)  =   0.54813
                         Activity of water  =   0.984
-                 Ionic strength (mol/kgw)  =   7.203e-04
+                 Ionic strength (mol/kgw)  =   7.202e-04
                        Mass of water (kg)  =   9.997e-01
-                 Total alkalinity (eq/kg)  =   1.216e-09
+                 Total alkalinity (eq/kg)  =   1.217e-09
                        Total CO2 (mol/kg)  =   9.501e-01
                          Temperature (°C)  =  50.00
                            Pressure (atm)  = 69.44
@@ -3334,30 +3335,30 @@ H2O(g)            -0.61   2.437e-01  0.514   1.139e-02   1.427e-02   2.881e-03
                                                Log       Log       Log    mole V
    Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
-   H+              7.203e-04   6.987e-04    -3.142    -3.156    -0.013      0.00
-   OH-             8.428e-11   8.163e-11   -10.074   -10.088    -0.014     -3.88
+   H+              7.202e-04   6.986e-04    -3.143    -3.156    -0.013      0.00
+   OH-             8.429e-11   8.164e-11   -10.074   -10.088    -0.014     -3.88
    H2O             5.551e+01   9.843e-01     1.744    -0.007     0.000     18.18
-C(-4)         1.408e-21
-   CH4             1.408e-21   1.408e-21   -20.851   -20.851     0.000     37.37
+C(-4)         0.000e+00
+   CH4             0.000e+00   0.000e+00  -105.961  -105.961     0.000     37.37
 C(4)          9.501e-01
    CO2             8.899e-01   8.900e-01    -0.051    -0.051     0.000     35.58
    (CO2)2          2.973e-02   2.974e-02    -1.527    -1.527     0.000     71.17
-   HCO3-           7.203e-04   6.980e-04    -3.142    -3.156    -0.014     25.73
-   CO3-2           8.154e-11   7.191e-11   -10.089   -10.143    -0.055     -2.47
-H(0)          3.459e-14
-   H2              1.729e-14   1.730e-14   -13.762   -13.762     0.000     28.55
-O(0)          0.000e+00
-   O2              0.000e+00   0.000e+00   -57.485   -57.485     0.000     31.77
+   HCO3-           7.202e-04   6.979e-04    -3.143    -3.156    -0.014     25.83
+   CO3-2           8.158e-11   7.195e-11   -10.088   -10.143    -0.055     -2.58
+H(0)          1.826e-35
+   H2              9.132e-36   9.134e-36   -35.039   -35.039     0.000     28.55
+O(0)          2.350e-15
+   O2              1.175e-15   1.175e-15   -14.930   -14.930     0.000     31.77
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(323 K,  69 atm)
 
-  CH4(g)          -17.85    -20.85   -3.00  CH4
+  CH4(g)         -102.96   -105.96   -3.00  CH4
   CO2(g)            1.70     -0.05   -1.75  CO2	 Pressure  69.2 atm, phi 0.724
-  H2(g)           -10.59    -13.76   -3.17  H2
+  H2(g)           -31.87    -35.04   -3.17  H2
   H2O(g)           -0.90     -0.01    0.90  H2O	 Pressure   0.2 atm, phi 0.514
-  O2(g)           -54.42    -57.48   -3.07  O2
+  O2(g)           -11.86    -14.93   -3.07  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -3406,15 +3407,15 @@ H2O(g)            -0.56   2.762e-01  0.456   1.427e-02   1.774e-02   3.477e-03
 ----------------------------Description of solution----------------------------
 
                                        pH  =   3.141      Charge balance
-                                       pe  =   1.995      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  50°C)  = 380
+                                       pe  =  12.654      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm,  50°C)  = 359
                           Density (g/cm³)  =   0.99985
                                Volume (L)  =   1.04438
-                        Viscosity (mPa s)  =   0.54830
+                        Viscosity (mPa s)  =   0.54831
                         Activity of water  =   0.983
-                 Ionic strength (mol/kgw)  =   7.455e-04
+                 Ionic strength (mol/kgw)  =   7.453e-04
                        Mass of water (kg)  =   9.997e-01
-                 Total alkalinity (eq/kg)  =   1.220e-09
+                 Total alkalinity (eq/kg)  =   1.221e-09
                        Total CO2 (mol/kg)  =   1.013e+00
                          Temperature (°C)  =  50.00
                            Pressure (atm)  = 77.91
@@ -3429,30 +3430,30 @@ H2O(g)            -0.56   2.762e-01  0.456   1.427e-02   1.774e-02   3.477e-03
                                                Log       Log       Log    mole V
    Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
-   H+              7.455e-04   7.228e-04    -3.128    -3.141    -0.013      0.00
-   OH-             8.201e-11   7.939e-11   -10.086   -10.100    -0.014     -3.89
+   H+              7.453e-04   7.226e-04    -3.128    -3.141    -0.013      0.00
+   OH-             8.202e-11   7.941e-11   -10.086   -10.100    -0.014     -3.89
    H2O             5.551e+01   9.833e-01     1.744    -0.007     0.000     18.17
-C(-4)         1.000e-20
-   CH4             1.000e-20   1.000e-20   -20.000   -20.000     0.000     37.38
+C(-4)         0.000e+00
+   CH4             0.000e+00   0.000e+00  -105.271  -105.271     0.000     37.38
 C(4)          1.013e+00
    CO2             9.448e-01   9.449e-01    -0.025    -0.025     0.000     35.58
    (CO2)2          3.351e-02   3.352e-02    -1.475    -1.475     0.000     71.15
-   HCO3-           7.455e-04   7.221e-04    -3.128    -3.141    -0.014     25.74
-   CO3-2           8.242e-11   7.255e-11   -10.084   -10.139    -0.055     -2.38
-H(0)          5.526e-14
-   H2              2.763e-14   2.763e-14   -13.559   -13.559     0.000     28.55
-O(0)          0.000e+00
-   O2              0.000e+00   0.000e+00   -57.900   -57.900     0.000     31.75
+   HCO3-           7.453e-04   7.219e-04    -3.128    -3.142    -0.014     25.86
+   CO3-2           8.247e-11   7.259e-11   -10.084   -10.139    -0.055     -2.50
+H(0)          2.659e-35
+   H2              1.330e-35   1.330e-35   -34.876   -34.876     0.000     28.55
+O(0)          1.088e-15
+   O2              5.440e-16   5.441e-16   -15.264   -15.264     0.000     31.75
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(323 K,  78 atm)
 
-  CH4(g)          -16.99    -20.00   -3.01  CH4
+  CH4(g)         -102.26   -105.27   -3.01  CH4
   CO2(g)            1.73     -0.02   -1.76  CO2	 Pressure  77.6 atm, phi 0.693
-  H2(g)           -10.39    -13.56   -3.17  H2
+  H2(g)           -31.70    -34.88   -3.17  H2
   H2O(g)           -0.90     -0.01    0.89  H2O	 Pressure   0.3 atm, phi 0.456
-  O2(g)           -54.83    -57.90   -3.07  O2
+  O2(g)           -12.19    -15.26   -3.07  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -3501,21 +3502,21 @@ H2O(g)            -0.51   3.107e-01  0.407   1.774e-02   2.186e-02   4.119e-03
 ----------------------------Description of solution----------------------------
 
                                        pH  =   3.131      Charge balance
-                                       pe  =   1.992      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  50°C)  = 389
+                                       pe  =   2.402      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm,  50°C)  = 367
                           Density (g/cm³)  =   1.00049
                                Volume (L)  =   1.04551
-                        Viscosity (mPa s)  =   0.54845
+                        Viscosity (mPa s)  =   0.54846
                         Activity of water  =   0.983
-                 Ionic strength (mol/kgw)  =   7.627e-04
+                 Ionic strength (mol/kgw)  =   7.626e-04
                        Mass of water (kg)  =   9.996e-01
-                 Total alkalinity (eq/kg)  =   1.220e-09
+                 Total alkalinity (eq/kg)  =   1.221e-09
                        Total CO2 (mol/kg)  =   1.055e+00
                          Temperature (°C)  =  50.00
                            Pressure (atm)  = 84.81
                   Electrical balance (eq)  =  -1.220e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  31
+                               Iterations  =  43
                                   Total H  = 1.109687e+02
                                   Total O  = 5.759384e+01
 
@@ -3524,30 +3525,30 @@ H2O(g)            -0.51   3.107e-01  0.407   1.774e-02   2.186e-02   4.119e-03
                                                Log       Log       Log    mole V
    Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
-   H+              7.627e-04   7.393e-04    -3.118    -3.131    -0.014      0.00
-   OH-             8.061e-11   7.801e-11   -10.094   -10.108    -0.014     -3.90
+   H+              7.626e-04   7.391e-04    -3.118    -3.131    -0.014      0.00
+   OH-             8.063e-11   7.803e-11   -10.094   -10.108    -0.014     -3.90
    H2O             5.551e+01   9.827e-01     1.744    -0.008     0.000     18.17
-C(-4)         1.303e-20
-   CH4             1.303e-20   1.303e-20   -19.885   -19.885     0.000     37.38
+C(-4)         6.907e-24
+   CH4             6.907e-24   6.908e-24   -23.161   -23.161     0.000     37.38
 C(4)          1.055e+00
    CO2             9.820e-01   9.821e-01    -0.008    -0.008     0.000     35.57
    (CO2)2          3.620e-02   3.621e-02    -1.441    -1.441     0.000     71.14
-   HCO3-           7.627e-04   7.385e-04    -3.118    -3.132    -0.014     25.76
-   CO3-2           8.312e-11   7.306e-11   -10.080   -10.136    -0.056     -2.31
-H(0)          5.816e-14
-   H2              2.908e-14   2.909e-14   -13.536   -13.536     0.000     28.55
+   HCO3-           7.626e-04   7.384e-04    -3.118    -3.132    -0.014     25.88
+   CO3-2           8.319e-11   7.312e-11   -10.080   -10.136    -0.056     -2.44
+H(0)          8.826e-15
+   H2              4.413e-15   4.414e-15   -14.355   -14.355     0.000     28.55
 O(0)          0.000e+00
-   O2              0.000e+00   0.000e+00   -57.951   -57.951     0.000     31.74
+   O2              0.000e+00   0.000e+00   -56.313   -56.313     0.000     31.74
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(323 K,  85 atm)
 
-  CH4(g)          -16.87    -19.89   -3.01  CH4
+  CH4(g)          -20.15    -23.16   -3.01  CH4
   CO2(g)            1.75     -0.01   -1.76  CO2	 Pressure  84.5 atm, phi 0.668
-  H2(g)           -10.36    -13.54   -3.18  H2
+  H2(g)           -11.18    -14.36   -3.18  H2
   H2O(g)           -0.90     -0.01    0.89  H2O	 Pressure   0.3 atm, phi 0.407
-  O2(g)           -54.88    -57.95   -3.07  O2
+  O2(g)           -53.24    -56.31   -3.07  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -3595,22 +3596,22 @@ H2O(g)            -0.46   3.475e-01  0.365   2.186e-02   2.666e-02   4.799e-03
 
 ----------------------------Description of solution----------------------------
 
-                                       pH  =   3.124      Charge balance
-                                       pe  =   2.495      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  50°C)  = 395
+                                       pH  =   3.125      Charge balance
+                                       pe  =  12.650      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm,  50°C)  = 372
                           Density (g/cm³)  =   1.00098
                                Volume (L)  =   1.04621
-                        Viscosity (mPa s)  =   0.54857
+                        Viscosity (mPa s)  =   0.54858
                         Activity of water  =   0.982
-                 Ionic strength (mol/kgw)  =   7.749e-04
+                 Ionic strength (mol/kgw)  =   7.747e-04
                        Mass of water (kg)  =   9.995e-01
-                 Total alkalinity (eq/kg)  =   1.220e-09
+                 Total alkalinity (eq/kg)  =   1.221e-09
                        Total CO2 (mol/kg)  =   1.085e+00
                          Temperature (°C)  =  50.00
                            Pressure (atm)  = 90.49
                   Electrical balance (eq)  =  -1.220e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  34
+                               Iterations  =  54
                                   Total H  = 1.109591e+02
                                   Total O  = 5.764790e+01
 
@@ -3619,30 +3620,30 @@ H2O(g)            -0.46   3.475e-01  0.365   2.186e-02   2.666e-02   4.799e-03
                                                Log       Log       Log    mole V
    Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
-   H+              7.749e-04   7.509e-04    -3.111    -3.124    -0.014      0.00
-   OH-             7.972e-11   7.713e-11   -10.098   -10.113    -0.014     -3.90
+   H+              7.747e-04   7.507e-04    -3.111    -3.125    -0.014      0.00
+   OH-             7.974e-11   7.715e-11   -10.098   -10.113    -0.014     -3.90
    H2O             5.551e+01   9.822e-01     1.744    -0.008     0.000     18.16
-C(-4)         1.431e-24
-   CH4             1.431e-24   1.431e-24   -23.844   -23.844     0.000     37.38
+C(-4)         0.000e+00
+   CH4             0.000e+00   0.000e+00  -105.082  -105.082     0.000     37.38
 C(4)          1.085e+00
    CO2             1.008e+00   1.008e+00     0.003     0.003     0.000     35.56
    (CO2)2          3.812e-02   3.813e-02    -1.419    -1.419     0.000     71.12
-   HCO3-           7.749e-04   7.502e-04    -3.111    -3.125    -0.014     25.77
-   CO3-2           8.369e-11   7.349e-11   -10.077   -10.134    -0.056     -2.26
-H(0)          5.891e-15
-   H2              2.945e-15   2.946e-15   -14.531   -14.531     0.000     28.54
-O(0)          0.000e+00
-   O2              0.000e+00   0.000e+00   -55.967   -55.967     0.000     31.72
+   HCO3-           7.747e-04   7.500e-04    -3.111    -3.125    -0.014     25.90
+   CO3-2           8.376e-11   7.356e-11   -10.077   -10.133    -0.056     -2.39
+H(0)          2.889e-35
+   H2              1.445e-35   1.445e-35   -34.840   -34.840     0.000     28.54
+O(0)          8.968e-16
+   O2              4.484e-16   4.485e-16   -15.348   -15.348     0.000     31.72
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(323 K,  90 atm)
 
-  CH4(g)          -20.83    -23.84   -3.01  CH4
+  CH4(g)         -102.07   -105.08   -3.01  CH4
   CO2(g)            1.77      0.00   -1.76  CO2	 Pressure  90.1 atm, phi 0.648
-  H2(g)           -11.35    -14.53   -3.18  H2
+  H2(g)           -31.66    -34.84   -3.18  H2
   H2O(g)           -0.90     -0.01    0.89  H2O	 Pressure   0.3 atm, phi 0.365
-  O2(g)           -52.89    -55.97   -3.08  O2
+  O2(g)           -12.27    -15.35   -3.08  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -3690,22 +3691,22 @@ H2O(g)            -0.41   3.869e-01  0.329   2.666e-02   3.217e-02   5.510e-03
 
 ----------------------------Description of solution----------------------------
 
-                                       pH  =   3.119      Charge balance
-                                       pe  =  12.633      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  50°C)  = 399
+                                       pH  =   3.120      Charge balance
+                                       pe  =  12.901      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm,  50°C)  = 376
                           Density (g/cm³)  =   1.00135
                                Volume (L)  =   1.04665
-                        Viscosity (mPa s)  =   0.54867
+                        Viscosity (mPa s)  =   0.54868
                         Activity of water  =   0.982
-                 Ionic strength (mol/kgw)  =   7.840e-04
+                 Ionic strength (mol/kgw)  =   7.838e-04
                        Mass of water (kg)  =   9.994e-01
-                 Total alkalinity (eq/kg)  =   1.220e-09
+                 Total alkalinity (eq/kg)  =   1.221e-09
                        Total CO2 (mol/kg)  =   1.106e+00
                          Temperature (°C)  =  50.00
                            Pressure (atm)  = 95.32
                   Electrical balance (eq)  =  -1.220e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  45
+                               Iterations  =  34
                                   Total H  = 1.109481e+02
                                   Total O  = 5.768491e+01
 
@@ -3714,30 +3715,30 @@ H2O(g)            -0.41   3.869e-01  0.329   2.666e-02   3.217e-02   5.510e-03
                                                Log       Log       Log    mole V
    Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
-   H+              7.840e-04   7.596e-04    -3.106    -3.119    -0.014      0.00
-   OH-             7.912e-11   7.653e-11   -10.102   -10.116    -0.014     -3.91
+   H+              7.838e-04   7.594e-04    -3.106    -3.120    -0.014      0.00
+   OH-             7.914e-11   7.655e-11   -10.102   -10.116    -0.014     -3.91
    H2O             5.551e+01   9.819e-01     1.744    -0.008     0.000     18.16
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -104.901  -104.901     0.000     37.39
+   CH4             0.000e+00   0.000e+00  -107.050  -107.050     0.000     37.39
 C(4)          1.106e+00
    CO2             1.026e+00   1.026e+00     0.011     0.011     0.000     35.56
    (CO2)2          3.954e-02   3.955e-02    -1.403    -1.403     0.000     71.11
-   HCO3-           7.840e-04   7.588e-04    -3.106    -3.120    -0.014     25.77
-   CO3-2           8.416e-11   7.386e-11   -10.075   -10.132    -0.057     -2.21
-H(0)          3.180e-35
-   H2              1.590e-35   1.590e-35   -34.799   -34.799     0.000     28.54
-O(0)          7.327e-16
-   O2              3.664e-16   3.664e-16   -15.436   -15.436     0.000     31.71
+   HCO3-           7.838e-04   7.586e-04    -3.106    -3.120    -0.014     25.92
+   CO3-2           8.424e-11   7.393e-11   -10.074   -10.131    -0.057     -2.34
+H(0)          9.229e-36
+   H2              4.615e-36   4.615e-36   -35.336   -35.336     0.000     28.54
+O(0)          8.699e-15
+   O2              4.350e-15   4.351e-15   -14.362   -14.361     0.000     31.71
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(323 K,  95 atm)
 
-  CH4(g)         -101.88   -104.90   -3.02  CH4
+  CH4(g)         -104.03   -107.05   -3.02  CH4
   CO2(g)            1.78      0.01   -1.77  CO2	 Pressure  94.9 atm, phi 0.630
-  H2(g)           -31.62    -34.80   -3.18  H2
+  H2(g)           -32.16    -35.34   -3.18  H2
   H2O(g)           -0.90     -0.01    0.89  H2O	 Pressure   0.4 atm, phi 0.329
-  O2(g)           -12.36    -15.44   -3.08  O2
+  O2(g)           -11.28    -14.36   -3.08  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -3785,22 +3786,22 @@ H2O(g)            -0.37   4.298e-01  0.297   3.217e-02   3.841e-02   6.243e-03
 
 ----------------------------Description of solution----------------------------
 
-                                       pH  =   3.115      Charge balance
-                                       pe  =  12.589      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  50°C)  = 403
+                                       pH  =   3.116      Charge balance
+                                       pe  =  12.991      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm,  50°C)  = 379
                           Density (g/cm³)  =   1.00168
                                Volume (L)  =   1.04693
                         Viscosity (mPa s)  =   0.54877
                         Activity of water  =   0.982
-                 Ionic strength (mol/kgw)  =   7.913e-04
+                 Ionic strength (mol/kgw)  =   7.911e-04
                        Mass of water (kg)  =   9.993e-01
-                 Total alkalinity (eq/kg)  =   1.220e-09
+                 Total alkalinity (eq/kg)  =   1.221e-09
                        Total CO2 (mol/kg)  =   1.123e+00
                          Temperature (°C)  =  50.00
                            Pressure (atm)  = 99.75
                   Electrical balance (eq)  =  -1.220e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  38
+                               Iterations  =  34
                                   Total H  = 1.109356e+02
                                   Total O  = 5.771184e+01
 
@@ -3809,30 +3810,30 @@ H2O(g)            -0.37   4.298e-01  0.297   3.217e-02   3.841e-02   6.243e-03
                                                Log       Log       Log    mole V
    Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
-   H+              7.913e-04   7.666e-04    -3.102    -3.115    -0.014      0.00
-   OH-             7.867e-11   7.609e-11   -10.104   -10.119    -0.014     -3.91
+   H+              7.911e-04   7.664e-04    -3.102    -3.116    -0.014      0.00
+   OH-             7.869e-11   7.611e-11   -10.104   -10.119    -0.014     -3.91
    H2O             5.551e+01   9.816e-01     1.744    -0.008     0.000     18.16
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -104.514  -104.514     0.000     37.39
+   CH4             0.000e+00   0.000e+00  -107.730  -107.730     0.000     37.39
 C(4)          1.123e+00
    CO2             1.041e+00   1.041e+00     0.017     0.017     0.000     35.55
    (CO2)2          4.066e-02   4.067e-02    -1.391    -1.391     0.000     71.10
-   HCO3-           7.913e-04   7.658e-04    -3.102    -3.116    -0.014     25.78
-   CO3-2           8.459e-11   7.419e-11   -10.073   -10.130    -0.057     -2.16
-H(0)          3.946e-35
-   H2              1.973e-35   1.973e-35   -34.705   -34.705     0.000     28.54
-O(0)          4.714e-16
-   O2              2.357e-16   2.358e-16   -15.628   -15.628     0.000     31.70
+   HCO3-           7.911e-04   7.656e-04    -3.102    -3.116    -0.014     25.94
+   CO3-2           8.468e-11   7.427e-11   -10.072   -10.129    -0.057     -2.30
+H(0)          6.199e-36
+   H2              3.100e-36   3.100e-36   -35.509   -35.509     0.000     28.54
+O(0)          1.910e-14
+   O2              9.552e-15   9.553e-15   -14.020   -14.020     0.000     31.70
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(323 K, 100 atm)
 
-  CH4(g)         -101.49   -104.51   -3.02  CH4
+  CH4(g)         -104.71   -107.73   -3.02  CH4
   CO2(g)            1.79      0.02   -1.77  CO2	 Pressure  99.3 atm, phi 0.615
-  H2(g)           -31.52    -34.70   -3.18  H2
+  H2(g)           -32.33    -35.51   -3.18  H2
   H2O(g)           -0.89     -0.01    0.89  H2O	 Pressure   0.4 atm, phi 0.297
-  O2(g)           -12.55    -15.63   -3.08  O2
+  O2(g)           -10.94    -14.02   -3.08  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -3881,13 +3882,13 @@ H2O(g)            -0.32   4.775e-01  0.268   3.841e-02   4.540e-02   6.987e-03
 ----------------------------Description of solution----------------------------
 
                                        pH  =   3.112      Charge balance
-                                       pe  =   2.168      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  50°C)  = 406
+                                       pe  =  12.971      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm,  50°C)  = 382
                           Density (g/cm³)  =   1.00199
                                Volume (L)  =   1.04712
-                        Viscosity (mPa s)  =   0.54886
+                        Viscosity (mPa s)  =   0.54887
                         Activity of water  =   0.981
-                 Ionic strength (mol/kgw)  =   7.979e-04
+                 Ionic strength (mol/kgw)  =   7.977e-04
                        Mass of water (kg)  =   9.992e-01
                  Total alkalinity (eq/kg)  =   1.221e-09
                        Total CO2 (mol/kg)  =   1.137e+00
@@ -3895,7 +3896,7 @@ H2O(g)            -0.32   4.775e-01  0.268   3.841e-02   4.540e-02   6.987e-03
                            Pressure (atm)  = 104.21
                   Electrical balance (eq)  =  -1.220e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  42
+                               Iterations  =  34
                                   Total H  = 1.109216e+02
                                   Total O  = 5.773357e+01
 
@@ -3904,30 +3905,30 @@ H2O(g)            -0.32   4.775e-01  0.268   3.841e-02   4.540e-02   6.987e-03
                                                Log       Log       Log    mole V
    Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
-   H+              7.979e-04   7.729e-04    -3.098    -3.112    -0.014      0.00
-   OH-             7.831e-11   7.573e-11   -10.106   -10.121    -0.015     -3.92
+   H+              7.977e-04   7.726e-04    -3.098    -3.112    -0.014      0.00
+   OH-             7.834e-11   7.576e-11   -10.106   -10.121    -0.015     -3.92
    H2O             5.551e+01   9.814e-01     1.744    -0.008     0.000     18.15
-C(-4)         7.726e-22
-   CH4             7.726e-22   7.728e-22   -21.112   -21.112     0.000     37.39
+C(-4)         0.000e+00
+   CH4             0.000e+00   0.000e+00  -107.544  -107.544     0.000     37.39
 C(4)          1.137e+00
    CO2             1.053e+00   1.053e+00     0.023     0.023     0.000     35.55
    (CO2)2          4.165e-02   4.166e-02    -1.380    -1.380     0.000     71.09
-   HCO3-           7.979e-04   7.721e-04    -3.098    -3.112    -0.014     25.79
-   CO3-2           8.501e-11   7.453e-11   -10.071   -10.128    -0.057     -2.12
-H(0)          2.780e-14
-   H2              1.390e-14   1.390e-14   -13.857   -13.857     0.000     28.54
-O(0)          0.000e+00
-   O2              0.000e+00   0.000e+00   -57.327   -57.327     0.000     31.69
+   HCO3-           7.977e-04   7.718e-04    -3.098    -3.112    -0.014     25.96
+   CO3-2           8.511e-11   7.462e-11   -10.070   -10.127    -0.057     -2.26
+H(0)          6.854e-36
+   H2              3.427e-36   3.428e-36   -35.465   -35.465     0.000     28.54
+O(0)          1.548e-14
+   O2              7.742e-15   7.744e-15   -14.111   -14.111     0.000     31.69
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(323 K, 104 atm)
 
-  CH4(g)          -18.09    -21.11   -3.02  CH4
+  CH4(g)         -104.52   -107.54   -3.02  CH4
   CO2(g)            1.79      0.02   -1.77  CO2	 Pressure 103.7 atm, phi 0.599
-  H2(g)           -10.67    -13.86   -3.18  H2
+  H2(g)           -32.28    -35.47   -3.18  H2
   H2O(g)           -0.89     -0.01    0.89  H2O	 Pressure   0.5 atm, phi 0.268
-  O2(g)           -54.24    -57.33   -3.08  O2
+  O2(g)           -11.03    -14.11   -3.08  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -3975,14 +3976,14 @@ H2O(g)            -0.27   5.320e-01  0.241   4.540e-02   5.313e-02   7.732e-03
 
 ----------------------------Description of solution----------------------------
 
-                                       pH  =   3.108      Charge balance
-                                       pe  =   2.138      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  50°C)  = 409
+                                       pH  =   3.109      Charge balance
+                                       pe  =  12.832      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm,  50°C)  = 385
                           Density (g/cm³)  =   1.00231
                                Volume (L)  =   1.04725
                         Viscosity (mPa s)  =   0.54897
                         Activity of water  =   0.981
-                 Ionic strength (mol/kgw)  =   8.045e-04
+                 Ionic strength (mol/kgw)  =   8.043e-04
                        Mass of water (kg)  =   9.990e-01
                  Total alkalinity (eq/kg)  =   1.221e-09
                        Total CO2 (mol/kg)  =   1.151e+00
@@ -3990,7 +3991,7 @@ H2O(g)            -0.27   5.320e-01  0.241   4.540e-02   5.313e-02   7.732e-03
                            Pressure (atm)  = 109.16
                   Electrical balance (eq)  =  -1.220e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  33
+                               Iterations  =  37
                                   Total H  = 1.109062e+02
                                   Total O  = 5.775348e+01
 
@@ -3999,30 +4000,30 @@ H2O(g)            -0.27   5.320e-01  0.241   4.540e-02   5.313e-02   7.732e-03
                                                Log       Log       Log    mole V
    Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
-   H+              8.045e-04   7.792e-04    -3.094    -3.108    -0.014      0.00
-   OH-             7.799e-11   7.541e-11   -10.108   -10.123    -0.015     -3.92
+   H+              8.043e-04   7.789e-04    -3.095    -3.109    -0.014      0.00
+   OH-             7.802e-11   7.544e-11   -10.108   -10.122    -0.015     -3.92
    H2O             5.551e+01   9.811e-01     1.744    -0.008     0.000     18.15
-C(-4)         1.432e-21
-   CH4             1.432e-21   1.433e-21   -20.844   -20.844     0.000     37.39
+C(-4)         0.000e+00
+   CH4             0.000e+00   0.000e+00  -106.401  -106.401     0.000     37.39
 C(4)          1.151e+00
    CO2             1.065e+00   1.065e+00     0.027     0.028     0.000     35.54
    (CO2)2          4.261e-02   4.262e-02    -1.371    -1.370     0.000     71.08
-   HCO3-           8.045e-04   7.784e-04    -3.094    -3.109    -0.014     25.80
-   CO3-2           8.549e-11   7.491e-11   -10.068   -10.125    -0.057     -2.07
-H(0)          3.223e-14
-   H2              1.611e-14   1.612e-14   -13.793   -13.793     0.000     28.54
-O(0)          0.000e+00
-   O2              0.000e+00   0.000e+00   -57.460   -57.460     0.000     31.68
+   HCO3-           8.043e-04   7.781e-04    -3.095    -3.109    -0.014     25.97
+   CO3-2           8.560e-11   7.500e-11   -10.068   -10.125    -0.057     -2.22
+H(0)          1.315e-35
+   H2              6.574e-36   6.575e-36   -35.182   -35.182     0.000     28.54
+O(0)          4.165e-15
+   O2              2.083e-15   2.083e-15   -14.681   -14.681     0.000     31.68
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(323 K, 109 atm)
 
-  CH4(g)          -17.82    -20.84   -3.03  CH4
+  CH4(g)         -103.38   -106.40   -3.03  CH4
   CO2(g)            1.80      0.03   -1.77  CO2	 Pressure 108.6 atm, phi 0.583
-  H2(g)           -10.61    -13.79   -3.19  H2
+  H2(g)           -32.00    -35.18   -3.19  H2
   H2O(g)           -0.89     -0.01    0.88  H2O	 Pressure   0.5 atm, phi 0.241
-  O2(g)           -54.37    -57.46   -3.09  O2
+  O2(g)           -11.60    -14.68   -3.09  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -4070,22 +4071,22 @@ H2O(g)            -0.22   5.960e-01  0.216   5.313e-02   6.160e-02   8.464e-03
 
 ----------------------------Description of solution----------------------------
 
-                                       pH  =   3.104      Charge balance
-                                       pe  =   2.119      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  50°C)  = 413
+                                       pH  =   3.105      Charge balance
+                                       pe  =  12.852      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm,  50°C)  = 388
                           Density (g/cm³)  =   1.00268
                                Volume (L)  =   1.04734
-                        Viscosity (mPa s)  =   0.54909
+                        Viscosity (mPa s)  =   0.54910
                         Activity of water  =   0.981
-                 Ionic strength (mol/kgw)  =   8.118e-04
+                 Ionic strength (mol/kgw)  =   8.115e-04
                        Mass of water (kg)  =   9.989e-01
-                 Total alkalinity (eq/kg)  =   1.221e-09
+                 Total alkalinity (eq/kg)  =   1.222e-09
                        Total CO2 (mol/kg)  =   1.166e+00
                          Temperature (°C)  =  50.00
                            Pressure (atm)  = 115.10
                   Electrical balance (eq)  =  -1.220e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  30
+                               Iterations  =  29
                                   Total H  = 1.108892e+02
                                   Total O  = 5.777398e+01
 
@@ -4094,30 +4095,30 @@ H2O(g)            -0.22   5.960e-01  0.216   5.313e-02   6.160e-02   8.464e-03
                                                Log       Log       Log    mole V
    Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
-   H+              8.118e-04   7.861e-04    -3.091    -3.104    -0.014      0.00
-   OH-             7.768e-11   7.510e-11   -10.110   -10.124    -0.015     -3.93
+   H+              8.115e-04   7.858e-04    -3.091    -3.105    -0.014      0.00
+   OH-             7.771e-11   7.513e-11   -10.110   -10.124    -0.015     -3.93
    H2O             5.551e+01   9.809e-01     1.744    -0.008     0.000     18.14
-C(-4)         2.169e-21
-   CH4             2.169e-21   2.169e-21   -20.664   -20.664     0.000     37.40
+C(-4)         0.000e+00
+   CH4             0.000e+00   0.000e+00  -106.526  -106.526     0.000     37.40
 C(4)          1.166e+00
    CO2             1.078e+00   1.078e+00     0.033     0.033     0.000     35.54
    (CO2)2          4.362e-02   4.363e-02    -1.360    -1.360     0.000     71.07
-   HCO3-           8.118e-04   7.853e-04    -3.091    -3.105    -0.014     25.81
-   CO3-2           8.605e-11   7.536e-11   -10.065   -10.123    -0.058     -2.01
-H(0)          3.549e-14
-   H2              1.774e-14   1.775e-14   -13.751   -13.751     0.000     28.53
-O(0)          0.000e+00
-   O2              0.000e+00   0.000e+00   -57.549   -57.549     0.000     31.67
+   HCO3-           8.115e-04   7.850e-04    -3.091    -3.105    -0.014     25.99
+   CO3-2           8.617e-11   7.547e-11   -10.065   -10.122    -0.058     -2.16
+H(0)          1.215e-35
+   H2              6.074e-36   6.075e-36   -35.217   -35.216     0.000     28.53
+O(0)          4.819e-15
+   O2              2.410e-15   2.410e-15   -14.618   -14.618     0.000     31.67
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(323 K, 115 atm)
 
-  CH4(g)          -17.63    -20.66   -3.03  CH4
+  CH4(g)         -103.50   -106.53   -3.03  CH4
   CO2(g)            1.81      0.03   -1.78  CO2	 Pressure 114.5 atm, phi 0.564
-  H2(g)           -10.56    -13.75   -3.19  H2
+  H2(g)           -32.03    -35.22   -3.19  H2
   H2O(g)           -0.89     -0.01    0.88  H2O	 Pressure   0.6 atm, phi 0.216
-  O2(g)           -54.46    -57.55   -3.09  O2
+  O2(g)           -11.53    -14.62   -3.09  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -4166,19 +4167,19 @@ H2O(g)            -0.17   6.730e-01  0.192   6.160e-02   7.077e-02   9.169e-03
 ----------------------------Description of solution----------------------------
 
                                        pH  =   3.100      Charge balance
-                                       pe  =   2.015      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  50°C)  = 417
+                                       pe  =  12.941      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm,  50°C)  = 391
                           Density (g/cm³)  =   1.00313
                                Volume (L)  =   1.04741
-                        Viscosity (mPa s)  =   0.54925
+                        Viscosity (mPa s)  =   0.54926
                         Activity of water  =   0.981
-                 Ionic strength (mol/kgw)  =   8.202e-04
+                 Ionic strength (mol/kgw)  =   8.198e-04
                        Mass of water (kg)  =   9.987e-01
                  Total alkalinity (eq/kg)  =   1.221e-09
                        Total CO2 (mol/kg)  =   1.182e+00
                          Temperature (°C)  =  50.00
                            Pressure (atm)  = 122.58
-                  Electrical balance (eq)  =  -1.219e-09
+                  Electrical balance (eq)  =  -1.220e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
                                Iterations  =  25
                                   Total H  = 1.108709e+02
@@ -4189,30 +4190,30 @@ H2O(g)            -0.17   6.730e-01  0.192   6.160e-02   7.077e-02   9.169e-03
                                                Log       Log       Log    mole V
    Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
-   H+              8.202e-04   7.942e-04    -3.086    -3.100    -0.014      0.00
-   OH-             7.736e-11   7.479e-11   -10.111   -10.126    -0.015     -3.93
+   H+              8.198e-04   7.938e-04    -3.086    -3.100    -0.014      0.00
+   OH-             7.740e-11   7.482e-11   -10.111   -10.126    -0.015     -3.93
    H2O             5.551e+01   9.806e-01     1.744    -0.008     0.000     18.14
-C(-4)         1.613e-20
-   CH4             1.613e-20   1.613e-20   -19.792   -19.792     0.000     37.40
+C(-4)         0.000e+00
+   CH4             0.000e+00   0.000e+00  -107.201  -107.201     0.000     37.40
 C(4)          1.182e+00
    CO2             1.092e+00   1.092e+00     0.038     0.038     0.000     35.53
    (CO2)2          4.476e-02   4.477e-02    -1.349    -1.349     0.000     71.05
-   HCO3-           8.202e-04   7.933e-04    -3.086    -3.101    -0.014     25.82
-   CO3-2           8.675e-11   7.593e-11   -10.062   -10.120    -0.058     -1.94
-H(0)          5.809e-14
-   H2              2.905e-14   2.905e-14   -13.537   -13.537     0.000     28.53
-O(0)          0.000e+00
-   O2              0.000e+00   0.000e+00   -57.984   -57.984     0.000     31.65
+   HCO3-           8.198e-04   7.930e-04    -3.086    -3.101    -0.014     26.02
+   CO3-2           8.689e-11   7.606e-11   -10.061   -10.119    -0.058     -2.10
+H(0)          8.166e-36
+   H2              4.083e-36   4.084e-36   -35.389   -35.389     0.000     28.53
+O(0)          1.051e-14
+   O2              5.253e-15   5.254e-15   -14.280   -14.280     0.000     31.65
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(323 K, 123 atm)
 
-  CH4(g)          -16.76    -19.79   -3.03  CH4
+  CH4(g)         -104.17   -107.20   -3.03  CH4
   CO2(g)            1.82      0.04   -1.78  CO2	 Pressure 121.9 atm, phi 0.542
-  H2(g)           -10.34    -13.54   -3.19  H2
+  H2(g)           -32.20    -35.39   -3.19  H2
   H2O(g)           -0.89     -0.01    0.88  H2O	 Pressure   0.7 atm, phi 0.192
-  O2(g)           -54.89    -57.98   -3.09  O2
+  O2(g)           -11.19    -14.28   -3.09  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -4261,19 +4262,19 @@ H2O(g)            -0.12   7.673e-01  0.170   7.077e-02   8.060e-02   9.828e-03
 ----------------------------Description of solution----------------------------
 
                                        pH  =   3.095      Charge balance
-                                       pe  =   1.945      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  50°C)  = 422
+                                       pe  =  13.004      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm,  50°C)  = 396
                           Density (g/cm³)  =   1.00368
                                Volume (L)  =   1.04745
                         Viscosity (mPa s)  =   0.54946
                         Activity of water  =   0.980
-                 Ionic strength (mol/kgw)  =   8.302e-04
+                 Ionic strength (mol/kgw)  =   8.298e-04
                        Mass of water (kg)  =   9.985e-01
-                 Total alkalinity (eq/kg)  =   1.221e-09
+                 Total alkalinity (eq/kg)  =   1.222e-09
                        Total CO2 (mol/kg)  =   1.201e+00
                          Temperature (°C)  =  50.00
                            Pressure (atm)  = 132.16
-                  Electrical balance (eq)  =  -1.219e-09
+                  Electrical balance (eq)  =  -1.220e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
                                Iterations  =  22
                                   Total H  = 1.108512e+02
@@ -4284,30 +4285,30 @@ H2O(g)            -0.12   7.673e-01  0.170   7.077e-02   8.060e-02   9.828e-03
                                                Log       Log       Log    mole V
    Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
-   H+              8.302e-04   8.037e-04    -3.081    -3.095    -0.014      0.00
-   OH-             7.705e-11   7.447e-11   -10.113   -10.128    -0.015     -3.94
+   H+              8.298e-04   8.033e-04    -3.081    -3.095    -0.014      0.00
+   OH-             7.709e-11   7.451e-11   -10.113   -10.128    -0.015     -3.94
    H2O             5.551e+01   9.804e-01     1.744    -0.009     0.000     18.13
-C(-4)         6.483e-20
-   CH4             6.483e-20   6.484e-20   -19.188   -19.188     0.000     37.41
+C(-4)         0.000e+00
+   CH4             0.000e+00   0.000e+00  -107.663  -107.662     0.000     37.41
 C(4)          1.201e+00
    CO2             1.108e+00   1.108e+00     0.044     0.044     0.000     35.52
    (CO2)2          4.606e-02   4.607e-02    -1.337    -1.337     0.000     71.03
-   HCO3-           8.302e-04   8.029e-04    -3.081    -3.095    -0.015     25.84
-   CO3-2           8.766e-11   7.667e-11   -10.057   -10.115    -0.058     -1.85
-H(0)          8.139e-14
-   H2              4.070e-14   4.070e-14   -13.390   -13.390     0.000     28.53
-O(0)          0.000e+00
-   O2              0.000e+00   0.000e+00   -58.285   -58.285     0.000     31.63
+   HCO3-           8.298e-04   8.024e-04    -3.081    -3.096    -0.015     26.06
+   CO3-2           8.782e-11   7.681e-11   -10.056   -10.115    -0.058     -2.01
+H(0)          6.194e-36
+   H2              3.097e-36   3.098e-36   -35.509   -35.509     0.000     28.53
+O(0)          1.790e-14
+   O2              8.951e-15   8.953e-15   -14.048   -14.048     0.000     31.63
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(323 K, 132 atm)
 
-  CH4(g)          -16.15    -19.19   -3.04  CH4
+  CH4(g)         -104.62   -107.66   -3.04  CH4
   CO2(g)            1.83      0.04   -1.79  CO2	 Pressure 131.4 atm, phi 0.516
-  H2(g)           -10.19    -13.39   -3.20  H2
+  H2(g)           -32.31    -35.51   -3.20  H2
   H2O(g)           -0.89     -0.01    0.88  H2O	 Pressure   0.8 atm, phi 0.170
-  O2(g)           -55.19    -58.29   -3.10  O2
+  O2(g)           -10.95    -14.05   -3.10  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -4356,19 +4357,19 @@ H2O(g)            -0.05   8.845e-01  0.148   8.060e-02   9.102e-02   1.042e-02
 ----------------------------Description of solution----------------------------
 
                                        pH  =   3.089      Charge balance
-                                       pe  =   1.987      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  50°C)  = 428
+                                       pe  =  13.053      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm,  50°C)  = 401
                           Density (g/cm³)  =   1.00438
-                               Volume (L)  =   1.04744
+                               Volume (L)  =   1.04745
                         Viscosity (mPa s)  =   0.54972
                         Activity of water  =   0.980
-                 Ionic strength (mol/kgw)  =   8.423e-04
+                 Ionic strength (mol/kgw)  =   8.417e-04
                        Mass of water (kg)  =   9.983e-01
-                 Total alkalinity (eq/kg)  =   1.221e-09
+                 Total alkalinity (eq/kg)  =   1.222e-09
                        Total CO2 (mol/kg)  =   1.221e+00
                          Temperature (°C)  =  50.00
                            Pressure (atm)  = 144.52
-                  Electrical balance (eq)  =  -1.219e-09
+                  Electrical balance (eq)  =  -1.220e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
                                Iterations  =  44
                                   Total H  = 1.108304e+02
@@ -4379,30 +4380,30 @@ H2O(g)            -0.05   8.845e-01  0.148   8.060e-02   9.102e-02   1.042e-02
                                                Log       Log       Log    mole V
    Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
-   H+              8.423e-04   8.152e-04    -3.075    -3.089    -0.014      0.00
-   OH-             7.674e-11   7.415e-11   -10.115   -10.130    -0.015     -3.96
+   H+              8.417e-04   8.147e-04    -3.075    -3.089    -0.014      0.00
+   OH-             7.679e-11   7.420e-11   -10.115   -10.130    -0.015     -3.96
    H2O             5.551e+01   9.800e-01     1.744    -0.009     0.000     18.12
-C(-4)         3.329e-20
-   CH4             3.329e-20   3.330e-20   -19.478   -19.478     0.000     37.41
+C(-4)         0.000e+00
+   CH4             0.000e+00   0.000e+00  -108.005  -108.005     0.000     37.41
 C(4)          1.221e+00
    CO2             1.125e+00   1.126e+00     0.051     0.051     0.000     35.50
    (CO2)2          4.756e-02   4.757e-02    -1.323    -1.323     0.000     71.01
-   HCO3-           8.423e-04   8.144e-04    -3.075    -3.089    -0.015     25.86
-   CO3-2           8.882e-11   7.762e-11   -10.051   -10.110    -0.059     -1.73
-H(0)          6.801e-14
-   H2              3.401e-14   3.401e-14   -13.468   -13.468     0.000     28.52
-O(0)          0.000e+00
-   O2              0.000e+00   0.000e+00   -58.140   -58.140     0.000     31.61
+   HCO3-           8.417e-04   8.138e-04    -3.075    -3.089    -0.015     26.10
+   CO3-2           8.902e-11   7.780e-11   -10.051   -10.109    -0.059     -1.91
+H(0)          5.019e-36
+   H2              2.510e-36   2.510e-36   -35.600   -35.600     0.000     28.52
+O(0)          2.659e-14
+   O2              1.330e-14   1.330e-14   -13.876   -13.876     0.000     31.61
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(323 K, 145 atm)
 
-  CH4(g)          -16.43    -19.48   -3.05  CH4
+  CH4(g)         -104.96   -108.01   -3.05  CH4
   CO2(g)            1.85      0.05   -1.79  CO2	 Pressure 143.6 atm, phi 0.488
-  H2(g)           -10.26    -13.47   -3.20  H2
+  H2(g)           -32.40    -35.60   -3.20  H2
   H2O(g)           -0.88     -0.01    0.87  H2O	 Pressure   0.9 atm, phi 0.148
-  O2(g)           -55.04    -58.14   -3.10  O2
+  O2(g)           -10.77    -13.88   -3.10  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -4450,22 +4451,22 @@ H2O(g)             0.01   1.031e+00  0.129   9.102e-02   1.020e-01   1.094e-02
 
 ----------------------------Description of solution----------------------------
 
-                                       pH  =   3.081      Charge balance
-                                       pe  =   1.979      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  50°C)  = 435
+                                       pH  =   3.082      Charge balance
+                                       pe  =  12.930      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm,  50°C)  = 408
                           Density (g/cm³)  =   1.00524
                                Volume (L)  =   1.04738
                         Viscosity (mPa s)  =   0.55006
                         Activity of water  =   0.980
-                 Ionic strength (mol/kgw)  =   8.568e-04
+                 Ionic strength (mol/kgw)  =   8.561e-04
                        Mass of water (kg)  =   9.981e-01
-                 Total alkalinity (eq/kg)  =   1.217e-09
+                 Total alkalinity (eq/kg)  =   1.218e-09
                        Total CO2 (mol/kg)  =   1.245e+00
                          Temperature (°C)  =  50.00
                            Pressure (atm)  = 160.38
-                  Electrical balance (eq)  =  -1.214e-09
+                  Electrical balance (eq)  =  -1.216e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  42
+                               Iterations  =  43
                                   Total H  = 1.108085e+02
                                   Total O  = 5.789024e+01
 
@@ -4474,30 +4475,30 @@ H2O(g)             0.01   1.031e+00  0.129   9.102e-02   1.020e-01   1.094e-02
                                                Log       Log       Log    mole V
    Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
-   H+              8.568e-04   8.291e-04    -3.067    -3.081    -0.014      0.00
-   OH-             7.645e-11   7.385e-11   -10.117   -10.132    -0.015     -3.97
+   H+              8.561e-04   8.285e-04    -3.067    -3.082    -0.014      0.00
+   OH-             7.651e-11   7.391e-11   -10.116   -10.131    -0.015     -3.97
    H2O             5.551e+01   9.797e-01     1.744    -0.009     0.000     18.11
-C(-4)         4.372e-20
-   CH4             4.372e-20   4.373e-20   -19.359   -19.359     0.000     37.42
+C(-4)         0.000e+00
+   CH4             0.000e+00   0.000e+00  -106.970  -106.970     0.000     37.42
 C(4)          1.245e+00
    CO2             1.146e+00   1.146e+00     0.059     0.059     0.000     35.49
    (CO2)2          4.929e-02   4.930e-02    -1.307    -1.307     0.000     70.97
-   HCO3-           8.568e-04   8.282e-04    -3.067    -3.082    -0.015     25.88
-   CO3-2           9.032e-11   7.885e-11   -10.044   -10.103    -0.059     -1.58
-H(0)          7.165e-14
-   H2              3.582e-14   3.583e-14   -13.446   -13.446     0.000     28.51
-O(0)          0.000e+00
-   O2              0.000e+00   0.000e+00   -58.199   -58.199     0.000     31.58
+   HCO3-           8.561e-04   8.276e-04    -3.067    -3.082    -0.015     26.16
+   CO3-2           9.056e-11   7.907e-11   -10.043   -10.102    -0.059     -1.77
+H(0)          8.964e-36
+   H2              4.482e-36   4.483e-36   -35.349   -35.348     0.000     28.51
+O(0)          8.076e-15
+   O2              4.038e-15   4.039e-15   -14.394   -14.394     0.000     31.58
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(323 K, 160 atm)
 
-  CH4(g)          -16.30    -19.36   -3.06  CH4
+  CH4(g)         -103.91   -106.97   -3.06  CH4
   CO2(g)            1.86      0.06   -1.80  CO2	 Pressure 159.3 atm, phi 0.457
-  H2(g)           -10.23    -13.45   -3.21  H2
+  H2(g)           -32.14    -35.35   -3.21  H2
   H2O(g)           -0.88     -0.01    0.87  H2O	 Pressure   1.0 atm, phi 0.129
-  O2(g)           -55.09    -58.20   -3.11  O2
+  O2(g)           -11.28    -14.39   -3.11  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -4546,21 +4547,21 @@ H2O(g)             0.08   1.215e+00  0.111   1.020e-01   1.133e-01   1.134e-02
 ----------------------------Description of solution----------------------------
 
                                        pH  =   3.073      Charge balance
-                                       pe  =   1.992      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  50°C)  = 444
+                                       pe  =  12.959      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm,  50°C)  = 416
                           Density (g/cm³)  =   1.00631
                                Volume (L)  =   1.04724
-                        Viscosity (mPa s)  =   0.55050
+                        Viscosity (mPa s)  =   0.55049
                         Activity of water  =   0.979
-                 Ionic strength (mol/kgw)  =   8.744e-04
+                 Ionic strength (mol/kgw)  =   8.735e-04
                        Mass of water (kg)  =   9.979e-01
-                 Total alkalinity (eq/kg)  =   1.216e-09
+                 Total alkalinity (eq/kg)  =   1.218e-09
                        Total CO2 (mol/kg)  =   1.272e+00
                          Temperature (°C)  =  50.00
                            Pressure (atm)  = 180.60
-                  Electrical balance (eq)  =  -1.214e-09
+                  Electrical balance (eq)  =  -1.216e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  55
+                               Iterations  =  56
                                   Total H  = 1.107858e+02
                                   Total O  = 5.793238e+01
 
@@ -4569,30 +4570,30 @@ H2O(g)             0.08   1.215e+00  0.111   1.020e-01   1.133e-01   1.134e-02
                                                Log       Log       Log    mole V
    Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
-   H+              8.744e-04   8.460e-04    -3.058    -3.073    -0.014      0.00
-   OH-             7.619e-11   7.358e-11   -10.118   -10.133    -0.015     -3.99
+   H+              8.735e-04   8.451e-04    -3.059    -3.073    -0.014      0.00
+   OH-             7.627e-11   7.366e-11   -10.118   -10.133    -0.015     -3.99
    H2O             5.551e+01   9.792e-01     1.744    -0.009     0.000     18.09
-C(-4)         4.061e-20
-   CH4             4.061e-20   4.062e-20   -19.391   -19.391     0.000     37.43
+C(-4)         0.000e+00
+   CH4             0.000e+00   0.000e+00  -107.134  -107.134     0.000     37.43
 C(4)          1.272e+00
    CO2             1.169e+00   1.169e+00     0.068     0.068     0.000     35.47
    (CO2)2          5.130e-02   5.131e-02    -1.290    -1.290     0.000     70.93
-   HCO3-           8.744e-04   8.450e-04    -3.058    -3.073    -0.015     25.92
-   CO3-2           9.224e-11   8.043e-11   -10.035   -10.095    -0.059     -1.39
-H(0)          6.898e-14
-   H2              3.449e-14   3.449e-14   -13.462   -13.462     0.000     28.51
-O(0)          0.000e+00
-   O2              0.000e+00   0.000e+00   -58.184   -58.184     0.000     31.53
+   HCO3-           8.735e-04   8.441e-04    -3.059    -3.074    -0.015     26.23
+   CO3-2           9.255e-11   8.072e-11   -10.034   -10.093    -0.059     -1.59
+H(0)          7.998e-36
+   H2              3.999e-36   4.000e-36   -35.398   -35.398     0.000     28.51
+O(0)          9.740e-15
+   O2              4.870e-15   4.871e-15   -14.312   -14.312     0.000     31.53
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(323 K, 181 atm)
 
-  CH4(g)          -16.32    -19.39   -3.07  CH4
+  CH4(g)         -104.06   -107.13   -3.07  CH4
   CO2(g)            1.88      0.07   -1.82  CO2	 Pressure 179.4 atm, phi 0.426
-  H2(g)           -10.24    -13.46   -3.22  H2
+  H2(g)           -32.18    -35.40   -3.22  H2
   H2O(g)           -0.87     -0.01    0.86  H2O	 Pressure   1.2 atm, phi 0.111
-  O2(g)           -55.06    -58.18   -3.12  O2
+  O2(g)           -11.19    -14.31   -3.12  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -4640,54 +4641,54 @@ H2O(g)             0.16   1.445e+00  0.095   1.133e-01   1.249e-01   1.161e-02
 
 ----------------------------Description of solution----------------------------
 
-                                       pH  =   3.062      Charge balance
-                                       pe  =   2.109      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  50°C)  = 454
+                                       pH  =   3.063      Charge balance
+                                       pe  =  13.006      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm,  50°C)  = 425
                           Density (g/cm³)  =   1.00763
                                Volume (L)  =   1.04697
-                        Viscosity (mPa s)  =   0.55105
+                        Viscosity (mPa s)  =   0.55104
                         Activity of water  =   0.979
-                 Ionic strength (mol/kgw)  =   8.957e-04
+                 Ionic strength (mol/kgw)  =   8.944e-04
                        Mass of water (kg)  =   9.977e-01
-                 Total alkalinity (eq/kg)  =   1.216e-09
+                 Total alkalinity (eq/kg)  =   1.218e-09
                        Total CO2 (mol/kg)  =   1.303e+00
                          Temperature (°C)  =  50.00
                            Pressure (atm)  = 206.19
-                  Electrical balance (eq)  =  -1.214e-09
+                  Electrical balance (eq)  =  -1.216e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
                                Iterations  =  65
                                   Total H  = 1.107626e+02
-                                  Total O  = 5.798100e+01
+                                  Total O  = 5.798099e+01
 
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
    Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
-   H+              8.957e-04   8.662e-04    -3.048    -3.062    -0.015      0.00
-   OH-             7.600e-11   7.337e-11   -10.119   -10.134    -0.015     -4.02
+   H+              8.944e-04   8.650e-04    -3.048    -3.063    -0.015      0.00
+   OH-             7.611e-11   7.347e-11   -10.119   -10.134    -0.015     -4.02
    H2O             5.551e+01   9.787e-01     1.744    -0.009     0.000     18.07
-C(-4)         5.623e-21
-   CH4             5.623e-21   5.624e-21   -20.250   -20.250     0.000     37.44
+C(-4)         0.000e+00
+   CH4             0.000e+00   0.000e+00  -107.434  -107.434     0.000     37.44
 C(4)          1.303e+00
    CO2             1.195e+00   1.195e+00     0.077     0.077     0.000     35.44
    (CO2)2          5.359e-02   5.360e-02    -1.271    -1.271     0.000     70.88
-   HCO3-           8.957e-04   8.653e-04    -3.048    -3.063    -0.015     25.96
-   CO3-2           9.469e-11   8.246e-11   -10.024   -10.084    -0.060     -1.15
-H(0)          4.108e-14
-   H2              2.054e-14   2.054e-14   -13.687   -13.687     0.000     28.49
-O(0)          0.000e+00
-   O2              0.000e+00   0.000e+00   -57.756   -57.756     0.000     31.48
+   HCO3-           8.944e-04   8.641e-04    -3.048    -3.063    -0.015     26.32
+   CO3-2           9.511e-11   8.283e-11   -10.022   -10.082    -0.060     -1.38
+H(0)          6.572e-36
+   H2              3.286e-36   3.287e-36   -35.483   -35.483     0.000     28.49
+O(0)          1.370e-14
+   O2              6.852e-15   6.853e-15   -14.164   -14.164     0.000     31.48
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(323 K, 206 atm)
 
-  CH4(g)          -17.16    -20.25   -3.09  CH4
+  CH4(g)         -104.35   -107.43   -3.09  CH4
   CO2(g)            1.91      0.08   -1.83  CO2	 Pressure 204.7 atm, phi 0.394
-  H2(g)           -10.46    -13.69   -3.23  H2
+  H2(g)           -32.25    -35.48   -3.23  H2
   H2O(g)           -0.86     -0.01    0.86  H2O	 Pressure   1.4 atm, phi 0.095
-  O2(g)           -54.62    -57.76   -3.14  O2
+  O2(g)           -11.03    -14.16   -3.14  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -4735,22 +4736,22 @@ H2O(g)             0.24   1.731e+00  0.081   1.249e-01   1.366e-01   1.171e-02
 
 ----------------------------Description of solution----------------------------
 
-                                       pH  =   3.050      Charge balance
-                                       pe  =   2.269      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  50°C)  = 466
+                                       pH  =   3.051      Charge balance
+                                       pe  =  13.077      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm,  50°C)  = 437
                           Density (g/cm³)  =   1.00924
                                Volume (L)  =   1.04656
-                        Viscosity (mPa s)  =   0.55176
+                        Viscosity (mPa s)  =   0.55174
                         Activity of water  =   0.978
-                 Ionic strength (mol/kgw)  =   9.213e-04
+                 Ionic strength (mol/kgw)  =   9.196e-04
                        Mass of water (kg)  =   9.975e-01
-                 Total alkalinity (eq/kg)  =   1.217e-09
+                 Total alkalinity (eq/kg)  =   1.218e-09
                        Total CO2 (mol/kg)  =   1.337e+00
                          Temperature (°C)  =  50.00
                            Pressure (atm)  = 238.31
-                  Electrical balance (eq)  =  -1.214e-09
+                  Electrical balance (eq)  =  -1.215e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  74
+                               Iterations  =  75
                                   Total H  = 1.107392e+02
                                   Total O  = 5.803656e+01
 
@@ -4759,30 +4760,30 @@ H2O(g)             0.24   1.731e+00  0.081   1.249e-01   1.366e-01   1.171e-02
                                                Log       Log       Log    mole V
    Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
-   H+              9.213e-04   8.907e-04    -3.036    -3.050    -0.015      0.00
-   OH-             7.591e-11   7.326e-11   -10.120   -10.135    -0.015     -4.04
+   H+              9.196e-04   8.890e-04    -3.036    -3.051    -0.015      0.00
+   OH-             7.605e-11   7.339e-11   -10.119   -10.134    -0.015     -4.04
    H2O             5.551e+01   9.782e-01     1.744    -0.010     0.000     18.05
-C(-4)         3.585e-22
-   CH4             3.585e-22   3.586e-22   -21.445   -21.445     0.000     37.46
+C(-4)         0.000e+00
+   CH4             0.000e+00   0.000e+00  -107.915  -107.915     0.000     37.46
 C(4)          1.337e+00
    CO2             1.223e+00   1.224e+00     0.088     0.088     0.000     35.41
    (CO2)2          5.620e-02   5.621e-02    -1.250    -1.250     0.000     70.81
-   HCO3-           9.213e-04   8.897e-04    -3.036    -3.051    -0.015     26.01
-   CO3-2           9.780e-11   8.502e-11   -10.010   -10.070    -0.061     -0.86
-H(0)          2.005e-14
-   H2              1.003e-14   1.003e-14   -13.999   -13.999     0.000     28.48
-O(0)          0.000e+00
-   O2              0.000e+00   0.000e+00   -57.161   -57.161     0.000     31.42
+   HCO3-           9.196e-04   8.880e-04    -3.036    -3.052    -0.015     26.43
+   CO3-2           9.837e-11   8.553e-11   -10.007   -10.068    -0.061     -1.11
+H(0)          4.838e-36
+   H2              2.419e-36   2.419e-36   -35.616   -35.616     0.000     28.48
+O(0)          2.372e-14
+   O2              1.186e-14   1.186e-14   -13.926   -13.926     0.000     31.42
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(323 K, 238 atm)
 
-  CH4(g)          -18.34    -21.45   -3.10  CH4
+  CH4(g)         -104.81   -107.92   -3.10  CH4
   CO2(g)            1.94      0.09   -1.85  CO2	 Pressure 236.6 atm, phi 0.365
-  H2(g)           -10.75    -14.00   -3.25  H2
+  H2(g)           -32.37    -35.62   -3.25  H2
   H2O(g)           -0.86     -0.01    0.85  H2O	 Pressure   1.7 atm, phi 0.081
-  O2(g)           -54.01    -57.16   -3.15  O2
+  O2(g)           -10.77    -13.93   -3.15  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -4830,20 +4831,20 @@ H2O(g)             0.32   2.086e+00  0.069   1.366e-01   1.482e-01   1.162e-02
 
 ----------------------------Description of solution----------------------------
 
-                                       pH  =   3.036      Charge balance
-                                       pe  =   2.093      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  50°C)  = 481
+                                       pH  =   3.037      Charge balance
+                                       pe  =  13.058      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm,  50°C)  = 451
                           Density (g/cm³)  =   1.01120
                                Volume (L)  =   1.04594
-                        Viscosity (mPa s)  =   0.55265
+                        Viscosity (mPa s)  =   0.55262
                         Activity of water  =   0.978
-                 Ionic strength (mol/kgw)  =   9.522e-04
+                 Ionic strength (mol/kgw)  =   9.498e-04
                        Mass of water (kg)  =   9.973e-01
-                 Total alkalinity (eq/kg)  =   1.217e-09
+                 Total alkalinity (eq/kg)  =   1.219e-09
                        Total CO2 (mol/kg)  =   1.374e+00
                          Temperature (°C)  =  50.00
                            Pressure (atm)  = 278.39
-                  Electrical balance (eq)  =  -1.213e-09
+                  Electrical balance (eq)  =  -1.215e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
                                Iterations  =  86
                                   Total H  = 1.107160e+02
@@ -4854,30 +4855,30 @@ H2O(g)             0.32   2.086e+00  0.069   1.366e-01   1.482e-01   1.162e-02
                                                Log       Log       Log    mole V
    Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
-   H+              9.522e-04   9.202e-04    -3.021    -3.036    -0.015      0.00
-   OH-             7.597e-11   7.328e-11   -10.119   -10.135    -0.016     -4.08
+   H+              9.498e-04   9.178e-04    -3.022    -3.037    -0.015      0.00
+   OH-             7.616e-11   7.346e-11   -10.118   -10.134    -0.016     -4.08
    H2O             5.551e+01   9.776e-01     1.744    -0.010     0.000     18.02
-C(-4)         1.157e-20
-   CH4             1.157e-20   1.158e-20   -19.936   -19.936     0.000     37.48
+C(-4)         0.000e+00
+   CH4             0.000e+00   0.000e+00  -107.667  -107.667     0.000     37.48
 C(4)          1.374e+00
    CO2             1.255e+00   1.255e+00     0.099     0.099     0.000     35.37
    (CO2)2          5.915e-02   5.916e-02    -1.228    -1.228     0.000     70.73
-   HCO3-           9.522e-04   9.191e-04    -3.021    -3.037    -0.015     26.08
-   CO3-2           1.017e-10   8.828e-11    -9.993   -10.054    -0.062     -0.51
-H(0)          4.614e-14
-   H2              2.307e-14   2.308e-14   -13.637   -13.637     0.000     28.46
-O(0)          0.000e+00
-   O2              0.000e+00   0.000e+00   -57.919   -57.919     0.000     31.34
+   HCO3-           9.498e-04   9.167e-04    -3.022    -3.038    -0.015     26.56
+   CO3-2           1.025e-10   8.898e-11    -9.989   -10.051    -0.062     -0.79
+H(0)          5.390e-36
+   H2              2.695e-36   2.695e-36   -35.569   -35.569     0.000     28.46
+O(0)          1.765e-14
+   O2              8.823e-15   8.825e-15   -14.054   -14.054     0.000     31.34
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(323 K, 278 atm)
 
-  CH4(g)          -16.81    -19.94   -3.13  CH4
+  CH4(g)         -104.54   -107.67   -3.13  CH4
   CO2(g)            1.97      0.10   -1.87  CO2	 Pressure 276.3 atm, phi 0.338
-  H2(g)           -10.37    -13.64   -3.27  H2
+  H2(g)           -32.30    -35.57   -3.27  H2
   H2O(g)           -0.84     -0.01    0.83  H2O	 Pressure   2.1 atm, phi 0.069
-  O2(g)           -54.75    -57.92   -3.17  O2
+  O2(g)           -10.88    -14.05   -3.17  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -4891,18 +4892,6 @@ WARNING: Numerical method failed with this set of convergence parameters.
 
 WARNING: Trying smaller step size, pe step size 10, 5 ... 
 
-WARNING: Maximum iterations exceeded, 200
-
-WARNING: Numerical method failed with this set of convergence parameters.
-
-WARNING: Trying reduced tolerance 1e-16 ...
-
-WARNING: Maximum iterations exceeded, 200
-
-WARNING: Numerical method failed with this set of convergence parameters.
-
-WARNING: Trying increased tolerance 1e-14 ...
-
 Using solution 1.	
 Using gas phase 1.	
 Using temperature 2.	
@@ -4944,54 +4933,54 @@ H2O(g)             0.40   2.523e+00  0.059   1.482e-01   1.595e-01   1.130e-02
 
 ----------------------------Description of solution----------------------------
 
-                                       pH  =   3.020      Charge balance
-                                       pe  =   1.050      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  50°C)  = 499
+                                       pH  =   3.021      Charge balance
+                                       pe  =  14.519      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm,  50°C)  = 467
                           Density (g/cm³)  =   1.01357
                                Volume (L)  =   1.04507
-                        Viscosity (mPa s)  =   0.55377
+                        Viscosity (mPa s)  =   0.55373
                         Activity of water  =   0.977
-                 Ionic strength (mol/kgw)  =   9.895e-04
+                 Ionic strength (mol/kgw)  =   9.860e-04
                        Mass of water (kg)  =   9.971e-01
-                 Total alkalinity (eq/kg)  =   1.217e-09
+                 Total alkalinity (eq/kg)  =   1.219e-09
                        Total CO2 (mol/kg)  =   1.416e+00
                          Temperature (°C)  =  50.00
                            Pressure (atm)  = 328.12
-                  Electrical balance (eq)  =  -1.213e-09
+                  Electrical balance (eq)  =  -1.215e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  39 (542 overall)
+                               Iterations  =  43 (144 overall)
                                   Total H  = 1.106934e+02
-                                  Total O  = 5.816997e+01
+                                  Total O  = 5.816996e+01
 
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
    Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
-   H+              9.895e-04   9.557e-04    -3.005    -3.020    -0.015      0.00
-   OH-             7.624e-11   7.349e-11   -10.118   -10.134    -0.016     -4.12
+   H+              9.860e-04   9.524e-04    -3.006    -3.021    -0.015      0.00
+   OH-             7.650e-11   7.375e-11   -10.116   -10.132    -0.016     -4.12
    H2O             5.551e+01   9.770e-01     1.744    -0.010     0.000     17.98
-C(-4)         3.320e-12
-   CH4             3.320e-12   3.321e-12   -11.479   -11.479     0.000     37.50
+C(-4)         0.000e+00
+   CH4             0.000e+00   0.000e+00  -119.243  -119.243     0.000     37.50
 C(4)          1.416e+00
    CO2             1.290e+00   1.290e+00     0.111     0.111     0.000     35.32
    (CO2)2          6.246e-02   6.248e-02    -1.204    -1.204     0.000     70.63
-   HCO3-           9.895e-04   9.545e-04    -3.005    -3.020    -0.016     26.15
-   CO3-2           1.067e-10   9.238e-11    -9.972   -10.034    -0.063     -0.08
-H(0)          5.756e-12
-   H2              2.878e-12   2.879e-12   -11.541   -11.541     0.000     28.45
-O(0)          0.000e+00
-   O2              0.000e+00   0.000e+00   -62.154   -62.154     0.000     31.25
+   HCO3-           9.860e-04   9.512e-04    -3.006    -3.022    -0.016     26.72
+   CO3-2           1.078e-10   9.339e-11    -9.967   -10.030    -0.062     -0.39
+H(0)          6.592e-39
+   H2              3.296e-39   3.297e-39   -38.482   -38.482     0.000     28.45
+O(0)          1.069e-08
+   O2              5.344e-09   5.345e-09    -8.272    -8.272     0.000     31.25
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(323 K, 328 atm)
 
-  CH4(g)           -8.32    -11.48   -3.16  CH4
+  CH4(g)         -116.08   -119.24   -3.16  CH4
   CO2(g)            2.01      0.11   -1.90  CO2	 Pressure 325.6 atm, phi 0.315
-  H2(g)            -8.25    -11.54   -3.29  H2
+  H2(g)           -35.19    -38.48   -3.29  H2
   H2O(g)           -0.83     -0.01    0.82  H2O	 Pressure   2.5 atm, phi 0.059
-  O2(g)           -58.96    -62.15   -3.20  O2
+  O2(g)            -5.07     -8.27   -3.20  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -5046,22 +5035,22 @@ H2O(g)             0.48   3.055e+00  0.050   1.595e-01   1.702e-01   1.071e-02
 
 ----------------------------Description of solution----------------------------
 
-                                       pH  =   3.001      Charge balance
-                                       pe  =   1.065      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  50°C)  = 520
+                                       pH  =   3.003      Charge balance
+                                       pe  =  14.536      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm,  50°C)  = 488
                           Density (g/cm³)  =   1.01643
                                Volume (L)  =   1.04387
-                        Viscosity (mPa s)  =   0.55518
+                        Viscosity (mPa s)  =   0.55513
                         Activity of water  =   0.976
-                 Ionic strength (mol/kgw)  =   1.035e-03
+                 Ionic strength (mol/kgw)  =   1.030e-03
                        Mass of water (kg)  =   9.969e-01
-                 Total alkalinity (eq/kg)  =   1.217e-09
+                 Total alkalinity (eq/kg)  =   1.219e-09
                        Total CO2 (mol/kg)  =   1.461e+00
                          Temperature (°C)  =  50.00
                            Pressure (atm)  = 389.62
-                  Electrical balance (eq)  =  -1.213e-09
+                  Electrical balance (eq)  =  -1.215e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  36 (137 overall)
+                               Iterations  =  35 (136 overall)
                                   Total H  = 1.106719e+02
                                   Total O  = 5.824829e+01
 
@@ -5070,30 +5059,30 @@ H2O(g)             0.48   3.055e+00  0.050   1.595e-01   1.702e-01   1.071e-02
                                                Log       Log       Log    mole V
    Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
-   H+              1.035e-03   9.987e-04    -2.985    -3.001    -0.015      0.00
-   OH-             7.679e-11   7.398e-11   -10.115   -10.131    -0.016     -4.17
+   H+              1.030e-03   9.938e-04    -2.987    -3.003    -0.015      0.00
+   OH-             7.716e-11   7.434e-11   -10.113   -10.129    -0.016     -4.17
    H2O             5.551e+01   9.763e-01     1.744    -0.010     0.000     17.94
-C(-4)         3.353e-12
-   CH4             3.353e-12   3.354e-12   -11.475   -11.474     0.000     37.52
+C(-4)         0.000e+00
+   CH4             0.000e+00   0.000e+00  -119.260  -119.260     0.000     37.52
 C(4)          1.461e+00
    CO2             1.327e+00   1.328e+00     0.123     0.123     0.000     35.26
    (CO2)2          6.615e-02   6.616e-02    -1.179    -1.179     0.000     70.51
-   HCO3-           1.035e-03   9.974e-04    -2.985    -3.001    -0.016     26.25
-   CO3-2           1.130e-10   9.757e-11    -9.947   -10.011    -0.064      0.44
-H(0)          5.483e-12
-   H2              2.741e-12   2.742e-12   -11.562   -11.562     0.000     28.42
-O(0)          0.000e+00
-   O2              0.000e+00   0.000e+00   -62.165   -62.165     0.000     31.14
+   HCO3-           1.030e-03   9.926e-04    -2.987    -3.003    -0.016     26.91
+   CO3-2           1.147e-10   9.905e-11    -9.941   -10.004    -0.064      0.08
+H(0)          6.203e-39
+   H2              3.102e-39   3.102e-39   -38.508   -38.508     0.000     28.42
+O(0)          1.069e-08
+   O2              5.345e-09   5.346e-09    -8.272    -8.272     0.000     31.14
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(323 K, 390 atm)
 
-  CH4(g)           -8.28    -11.47   -3.20  CH4
+  CH4(g)         -116.06   -119.26   -3.20  CH4
   CO2(g)            2.06      0.12   -1.94  CO2	 Pressure 386.6 atm, phi 0.296
-  H2(g)            -8.24    -11.56   -3.32  H2
+  H2(g)           -35.19    -38.51   -3.32  H2
   H2O(g)           -0.81     -0.01    0.80  H2O	 Pressure   3.1 atm, phi 0.050
-  O2(g)           -58.94    -62.16   -3.23  O2
+  O2(g)            -5.04     -8.27   -3.23  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -5148,54 +5137,54 @@ H2O(g)             0.57   3.696e+00  0.044   1.702e-01   1.801e-01   9.820e-03
 
 ----------------------------Description of solution----------------------------
 
-                                       pH  =   2.978      Charge balance
-                                       pe  =   1.082      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  50°C)  = 546
+                                       pH  =   2.981      Charge balance
+                                       pe  =  14.556      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm,  50°C)  = 512
                           Density (g/cm³)  =   1.01986
                                Volume (L)  =   1.04226
-                        Viscosity (mPa s)  =   0.55696
+                        Viscosity (mPa s)  =   0.55689
                         Activity of water  =   0.976
-                 Ionic strength (mol/kgw)  =   1.090e-03
+                 Ionic strength (mol/kgw)  =   1.082e-03
                        Mass of water (kg)  =   9.967e-01
-                 Total alkalinity (eq/kg)  =   1.217e-09
+                 Total alkalinity (eq/kg)  =   1.219e-09
                        Total CO2 (mol/kg)  =   1.509e+00
                          Temperature (°C)  =  50.00
                            Pressure (atm)  = 465.50
-                  Electrical balance (eq)  =  -1.213e-09
+                  Electrical balance (eq)  =  -1.215e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
                                Iterations  =  36 (137 overall)
                                   Total H  = 1.106523e+02
-                                  Total O  = 5.833443e+01
+                                  Total O  = 5.833442e+01
 
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
    Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
-   H+              1.090e-03   1.051e-03    -2.963    -2.978    -0.016      0.00
-   OH-             7.774e-11   7.483e-11   -10.109   -10.126    -0.017     -4.22
+   H+              1.082e-03   1.044e-03    -2.966    -2.981    -0.016      0.00
+   OH-             7.827e-11   7.534e-11   -10.106   -10.123    -0.017     -4.22
    H2O             5.551e+01   9.755e-01     1.744    -0.011     0.000     17.88
-C(-4)         3.393e-12
-   CH4             3.393e-12   3.394e-12   -11.469   -11.469     0.000     37.55
+C(-4)         0.000e+00
+   CH4             0.000e+00   0.000e+00  -119.283  -119.283     0.000     37.55
 C(4)          1.509e+00
    CO2             1.368e+00   1.368e+00     0.136     0.136     0.000     35.18
    (CO2)2          7.022e-02   7.023e-02    -1.154    -1.153     0.000     70.37
-   HCO3-           1.090e-03   1.050e-03    -2.963    -2.979    -0.016     26.36
-   CO3-2           1.210e-10   1.041e-10    -9.917    -9.982    -0.065      1.04
-H(0)          5.171e-12
-   H2              2.586e-12   2.586e-12   -11.587   -11.587     0.000     28.39
-O(0)          0.000e+00
-   O2              0.000e+00   0.000e+00   -62.179   -62.179     0.000     31.01
+   HCO3-           1.082e-03   1.042e-03    -2.966    -2.982    -0.016     27.14
+   CO3-2           1.235e-10   1.063e-10    -9.909    -9.973    -0.065      0.64
+H(0)          5.756e-39
+   H2              2.878e-39   2.879e-39   -38.541   -38.541     0.000     28.39
+O(0)          1.069e-08
+   O2              5.346e-09   5.347e-09    -8.272    -8.272     0.000     31.01
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(323 K, 466 atm)
 
-  CH4(g)           -8.22    -11.47   -3.25  CH4
+  CH4(g)         -116.04   -119.28   -3.25  CH4
   CO2(g)            2.11      0.14   -1.98  CO2	 Pressure 461.8 atm, phi 0.282
-  H2(g)            -8.23    -11.59   -3.35  H2
+  H2(g)           -35.19    -38.54   -3.35  H2
   H2O(g)           -0.79     -0.01    0.78  H2O	 Pressure   3.7 atm, phi 0.044
-  O2(g)           -58.91    -62.18   -3.27  O2
+  O2(g)            -5.01     -8.27   -3.27  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -5230,7 +5219,7 @@ Reaction 1.
 
 -----------------------------------Gas phase-----------------------------------
 
-Total pressure: 559.08      atmospheres          (Peng-Robinson calculation)
+Total pressure: 559.09      atmospheres          (Peng-Robinson calculation)
     Gas volume:   1.00e+00 liters
   Molar volume:   4.23e-02 liters/mole
    P * Vm / RT:  0.89211  (Compressibility Factor Z) 
@@ -5240,7 +5229,7 @@ Total pressure: 559.08      atmospheres          (Peng-Robinson calculation)
 Component         log P           P    phi     Initial       Final       Delta
 
 CO2(g)             2.74   5.546e+02  0.274   2.250e+01   2.344e+01   9.489e-01
-H2O(g)             0.65   4.462e+00  0.039   1.801e-01   1.886e-01   8.574e-03
+H2O(g)             0.65   4.463e+00  0.039   1.801e-01   1.886e-01   8.575e-03
 
 -----------------------------Solution composition------------------------------
 
@@ -5250,54 +5239,54 @@ H2O(g)             0.65   4.462e+00  0.039   1.801e-01   1.886e-01   8.574e-03
 
 ----------------------------Description of solution----------------------------
 
-                                       pH  =   2.953      Charge balance
-                                       pe  =   1.102      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  50°C)  = 578
-                          Density (g/cm³)  =   1.02396
-                               Volume (L)  =   1.04013
-                        Viscosity (mPa s)  =   0.55922
+                                       pH  =   2.957      Charge balance
+                                       pe  =  14.579      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm,  50°C)  = 542
+                          Density (g/cm³)  =   1.02395
+                               Volume (L)  =   1.04014
+                        Viscosity (mPa s)  =   0.55913
                         Activity of water  =   0.975
-                 Ionic strength (mol/kgw)  =   1.157e-03
+                 Ionic strength (mol/kgw)  =   1.146e-03
                        Mass of water (kg)  =   9.966e-01
-                 Total alkalinity (eq/kg)  =   1.217e-09
+                 Total alkalinity (eq/kg)  =   1.219e-09
                        Total CO2 (mol/kg)  =   1.561e+00
                          Temperature (°C)  =  50.00
-                           Pressure (atm)  = 559.08
-                  Electrical balance (eq)  =  -1.213e-09
+                           Pressure (atm)  = 559.09
+                  Electrical balance (eq)  =  -1.215e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
                                Iterations  =  36 (137 overall)
                                   Total H  = 1.106352e+02
-                                  Total O  = 5.842815e+01
+                                  Total O  = 5.842814e+01
 
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
    Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
-   H+              1.157e-03   1.115e-03    -2.937    -2.953    -0.016      0.00
-   OH-             7.922e-11   7.618e-11   -10.101   -10.118    -0.017     -4.28
+   H+              1.146e-03   1.104e-03    -2.941    -2.957    -0.016      0.00
+   OH-             7.998e-11   7.693e-11   -10.097   -10.114    -0.017     -4.28
    H2O             5.551e+01   9.747e-01     1.744    -0.011     0.000     17.82
-C(-4)         3.438e-12
-   CH4             3.438e-12   3.439e-12   -11.464   -11.464     0.000     37.58
+C(-4)         0.000e+00
+   CH4             0.000e+00   0.000e+00  -119.314  -119.314     0.000     37.58
 C(4)          1.561e+00
    CO2             1.410e+00   1.410e+00     0.149     0.149     0.000     35.10
    (CO2)2          7.466e-02   7.468e-02    -1.127    -1.127     0.000     70.20
-   HCO3-           1.157e-03   1.113e-03    -2.937    -2.953    -0.017     26.49
-   CO3-2           1.311e-10   1.125e-10    -9.882    -9.949    -0.067      1.76
-H(0)          4.818e-12
-   H2              2.409e-12   2.410e-12   -11.618   -11.618     0.000     28.36
-O(0)          0.000e+00
-   O2              0.000e+00   0.000e+00   -62.197   -62.197     0.000     30.85
+   HCO3-           1.146e-03   1.103e-03    -2.941    -2.958    -0.017     27.41
+   CO3-2           1.349e-10   1.158e-10    -9.870    -9.936    -0.066      1.29
+H(0)          5.251e-39
+   H2              2.626e-39   2.626e-39   -38.581   -38.581     0.000     28.36
+O(0)          1.069e-08
+   O2              5.347e-09   5.348e-09    -8.272    -8.272     0.000     30.85
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(323 K, 559 atm)
 
-  CH4(g)           -8.16    -11.46   -3.30  CH4
+  CH4(g)         -116.01   -119.31   -3.30  CH4
   CO2(g)            2.18      0.15   -2.03  CO2	 Pressure 554.6 atm, phi 0.274
-  H2(g)            -8.22    -11.62   -3.40  H2
+  H2(g)           -35.19    -38.58   -3.40  H2
   H2O(g)           -0.76     -0.01    0.75  H2O	 Pressure   4.5 atm, phi 0.039
-  O2(g)           -58.88    -62.20   -3.31  O2
+  O2(g)            -4.96     -8.27   -3.31  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -5352,54 +5341,54 @@ H2O(g)             0.73   5.366e+00  0.035   1.886e-01   1.956e-01   6.925e-03
 
 ----------------------------Description of solution----------------------------
 
-                                       pH  =   2.923      Charge balance
-                                       pe  =   1.124      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  50°C)  = 616
+                                       pH  =   2.929      Charge balance
+                                       pe  =  14.605      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm,  50°C)  = 579
                           Density (g/cm³)  =   1.02885
                                Volume (L)  =   1.03737
-                        Viscosity (mPa s)  =   0.56211
+                        Viscosity (mPa s)  =   0.56199
                         Activity of water  =   0.974
-                 Ionic strength (mol/kgw)  =   1.240e-03
+                 Ionic strength (mol/kgw)  =   1.223e-03
                        Mass of water (kg)  =   9.965e-01
-                 Total alkalinity (eq/kg)  =   1.217e-09
+                 Total alkalinity (eq/kg)  =   1.219e-09
                        Total CO2 (mol/kg)  =   1.615e+00
                          Temperature (°C)  =  50.00
                            Pressure (atm)  = 674.65
-                  Electrical balance (eq)  =  -1.213e-09
+                  Electrical balance (eq)  =  -1.214e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
                                Iterations  =  36 (137 overall)
                                   Total H  = 1.106213e+02
-                                  Total O  = 5.852889e+01
+                                  Total O  = 5.852887e+01
 
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
    Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
-   H+              1.240e-03   1.194e-03    -2.907    -2.923    -0.016      0.00
-   OH-             8.146e-11   7.825e-11   -10.089   -10.107    -0.017     -4.35
+   H+              1.223e-03   1.178e-03    -2.913    -2.929    -0.016      0.00
+   OH-             8.256e-11   7.933e-11   -10.083   -10.101    -0.017     -4.35
    H2O             5.551e+01   9.739e-01     1.744    -0.011     0.000     17.74
-C(-4)         3.488e-12
-   CH4             3.488e-12   3.489e-12   -11.457   -11.457     0.000     37.61
+C(-4)         0.000e+00
+   CH4             0.000e+00   0.000e+00  -119.355  -119.355     0.000     37.61
 C(4)          1.615e+00
    CO2             1.455e+00   1.455e+00     0.163     0.163     0.000     35.00
    (CO2)2          7.945e-02   7.947e-02    -1.100    -1.100     0.000     69.99
-   HCO3-           1.240e-03   1.192e-03    -2.907    -2.924    -0.017     26.65
-   CO3-2           1.441e-10   1.231e-10    -9.841    -9.910    -0.068      2.59
-H(0)          4.421e-12
-   H2              2.211e-12   2.211e-12   -11.655   -11.655     0.000     28.33
-O(0)          0.000e+00
-   O2              0.000e+00   0.000e+00   -62.221   -62.220     0.000     30.67
+   HCO3-           1.223e-03   1.176e-03    -2.913    -2.930    -0.017     27.73
+   CO3-2           1.500e-10   1.283e-10    -9.824    -9.892    -0.068      2.06
+H(0)          4.690e-39
+   H2              2.345e-39   2.346e-39   -38.630   -38.630     0.000     28.33
+O(0)          1.069e-08
+   O2              5.347e-09   5.349e-09    -8.272    -8.272     0.000     30.67
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(323 K, 675 atm)
 
-  CH4(g)           -8.08    -11.46   -3.37  CH4
+  CH4(g)         -115.98   -119.35   -3.37  CH4
   CO2(g)            2.26      0.16   -2.10  CO2	 Pressure 669.3 atm, phi 0.272
-  H2(g)            -8.21    -11.66   -3.45  H2
+  H2(g)           -35.18    -38.63   -3.45  H2
   H2O(g)           -0.73     -0.01    0.72  H2O	 Pressure   5.4 atm, phi 0.035
-  O2(g)           -58.85    -62.22   -3.37  O2
+  O2(g)            -4.90     -8.27   -3.37  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -5434,7 +5423,7 @@ Reaction 1.
 
 -----------------------------------Gas phase-----------------------------------
 
-Total pressure: 817.85      atmospheres          (Peng-Robinson calculation)
+Total pressure: 817.86      atmospheres          (Peng-Robinson calculation)
     Gas volume:   1.00e+00 liters
   Molar volume:   3.92e-02 liters/mole
    P * Vm / RT:  1.20781  (Compressibility Factor Z) 
@@ -5443,7 +5432,7 @@ Total pressure: 817.85      atmospheres          (Peng-Robinson calculation)
                                             ----------------------------------
 Component         log P           P    phi     Initial       Final       Delta
 
-CO2(g)             2.91   8.114e+02  0.278   2.439e+01   2.534e+01   9.442e-01
+CO2(g)             2.91   8.114e+02  0.278   2.439e+01   2.534e+01   9.443e-01
 H2O(g)             0.81   6.418e+00  0.032   1.956e-01   2.004e-01   4.813e-03
 
 -----------------------------Solution composition------------------------------
@@ -5454,54 +5443,54 @@ H2O(g)             0.81   6.418e+00  0.032   1.956e-01   2.004e-01   4.813e-03
 
 ----------------------------Description of solution----------------------------
 
-                                       pH  =   2.888      Charge balance
-                                       pe  =   1.148      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  50°C)  = 663
-                          Density (g/cm³)  =   1.03469
-                               Volume (L)  =   1.03380
-                        Viscosity (mPa s)  =   0.56583
+                                       pH  =   2.897      Charge balance
+                                       pe  =  14.634      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm,  50°C)  = 623
+                          Density (g/cm³)  =   1.03468
+                               Volume (L)  =   1.03381
+                        Viscosity (mPa s)  =   0.56567
                         Activity of water  =   0.973
-                 Ionic strength (mol/kgw)  =   1.344e-03
+                 Ionic strength (mol/kgw)  =   1.318e-03
                        Mass of water (kg)  =   9.964e-01
-                 Total alkalinity (eq/kg)  =   1.217e-09
+                 Total alkalinity (eq/kg)  =   1.219e-09
                        Total CO2 (mol/kg)  =   1.671e+00
                          Temperature (°C)  =  50.00
-                           Pressure (atm)  = 817.85
-                  Electrical balance (eq)  =  -1.213e-09
+                           Pressure (atm)  = 817.86
+                  Electrical balance (eq)  =  -1.214e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
                                Iterations  =  36 (137 overall)
                                   Total H  = 1.106117e+02
-                                  Total O  = 5.863558e+01
+                                  Total O  = 5.863555e+01
 
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
    Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
-   H+              1.344e-03   1.293e-03    -2.872    -2.888    -0.017      0.00
-   OH-             8.475e-11   8.130e-11   -10.072   -10.090    -0.018     -4.42
+   H+              1.318e-03   1.268e-03    -2.880    -2.897    -0.017      0.00
+   OH-             8.639e-11   8.290e-11   -10.064   -10.081    -0.018     -4.43
    H2O             5.551e+01   9.730e-01     1.744    -0.012     0.000     17.64
-C(-4)         3.540e-12
-   CH4             3.540e-12   3.541e-12   -11.451   -11.451     0.000     37.65
+C(-4)         0.000e+00
+   CH4             0.000e+00   0.000e+00  -119.408  -119.408     0.000     37.65
 C(4)          1.671e+00
    CO2             1.501e+00   1.501e+00     0.176     0.176     0.000     34.88
    (CO2)2          8.454e-02   8.456e-02    -1.073    -1.073     0.000     69.76
-   HCO3-           1.344e-03   1.291e-03    -2.872    -2.889    -0.018     26.83
-   CO3-2           1.610e-10   1.368e-10    -9.793    -9.864    -0.071      3.56
-H(0)          3.980e-12
-   H2              1.990e-12   1.991e-12   -11.701   -11.701     0.000     28.28
-O(0)          0.000e+00
-   O2              0.000e+00   0.000e+00   -62.250   -62.250     0.000     30.47
+   HCO3-           1.318e-03   1.266e-03    -2.880    -2.898    -0.017     28.09
+   CO3-2           1.703e-10   1.450e-10    -9.769    -9.839    -0.070      2.95
+H(0)          4.080e-39
+   H2              2.040e-39   2.041e-39   -38.690   -38.690     0.000     28.28
+O(0)          1.070e-08
+   O2              5.348e-09   5.349e-09    -8.272    -8.272     0.000     30.47
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(323 K, 818 atm)
 
-  CH4(g)           -7.99    -11.45   -3.46  CH4
+  CH4(g)         -115.94   -119.41   -3.46  CH4
   CO2(g)            2.35      0.18   -2.18  CO2	 Pressure 811.4 atm, phi 0.278
-  H2(g)            -8.19    -11.70   -3.51  H2
+  H2(g)           -35.18    -38.69   -3.51  H2
   H2O(g)           -0.69     -0.01    0.68  H2O	 Pressure   6.4 atm, phi 0.032
-  O2(g)           -58.81    -62.25   -3.44  O2
+  O2(g)            -4.83     -8.27   -3.44  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -5657,11 +5646,11 @@ H2O(g)            -0.36   4.356e-01  0.874   1.332e-02   1.642e-02   3.100e-03
 ----------------------------Description of solution----------------------------
 
                                        pH  =   3.465      Charge balance
-                                       pe  =  10.794      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  75°C)  = 217
+                                       pe  =  10.797      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm,  75°C)  = 215
                           Density (g/cm³)  =   0.97762
                                Volume (L)  =   1.03384
-                        Viscosity (mPa s)  =   0.37807
+                        Viscosity (mPa s)  =   0.37804
                         Activity of water  =   0.996
                  Ionic strength (mol/kgw)  =   3.505e-04
                        Mass of water (kg)  =   9.997e-01
@@ -5680,30 +5669,30 @@ H2O(g)            -0.36   4.356e-01  0.874   1.332e-02   1.642e-02   3.100e-03
                                                Log       Log       Log    mole V
    Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
-   H+              3.505e-04   3.425e-04    -3.455    -3.465    -0.010      0.00
+   H+              3.505e-04   3.426e-04    -3.455    -3.465    -0.010      0.00
    OH-             6.206e-10   6.060e-10    -9.207    -9.218    -0.010     -4.53
    H2O             5.551e+01   9.958e-01     1.744    -0.002     0.000     18.46
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00   -96.500   -96.500     0.000     39.08
+   CH4             0.000e+00   0.000e+00   -96.527   -96.527     0.000     39.08
 C(4)          2.500e-01
    CO2             2.422e-01   2.422e-01    -0.616    -0.616     0.000     37.04
    (CO2)2          3.732e-03   3.732e-03    -2.428    -2.428     0.000     74.08
-   HCO3-           3.505e-04   3.424e-04    -3.455    -3.466    -0.010     25.37
-   CO3-2           8.397e-11   7.644e-11   -10.076   -10.117    -0.041     -4.45
-H(0)          2.746e-32
-   H2              1.373e-32   1.373e-32   -31.862   -31.862     0.000     28.57
-O(0)          2.786e-15
-   O2              1.393e-15   1.393e-15   -14.856   -14.856     0.000     32.93
+   HCO3-           3.505e-04   3.424e-04    -3.455    -3.465    -0.010     25.25
+   CO3-2           8.398e-11   7.645e-11   -10.076   -10.117    -0.041     -4.80
+H(0)          2.704e-32
+   H2              1.352e-32   1.352e-32   -31.869   -31.869     0.000     28.57
+O(0)          2.875e-15
+   O2              1.437e-15   1.437e-15   -14.842   -14.842     0.000     32.93
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(348 K,  20 atm)
 
-  CH4(g)          -93.48    -96.50   -3.02  CH4
+  CH4(g)          -93.50    -96.53   -3.02  CH4
   CO2(g)            1.27     -0.62   -1.88  CO2	 Pressure  19.9 atm, phi 0.933
-  H2(g)           -28.72    -31.86   -3.14  H2
+  H2(g)           -28.73    -31.87   -3.14  H2
   H2O(g)           -0.42     -0.00    0.42  H2O	 Pressure   0.4 atm, phi 0.874
-  O2(g)           -11.75    -14.86   -3.11  O2
+  O2(g)           -11.73    -14.84   -3.11  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -5752,21 +5741,21 @@ H2O(g)            -0.30   4.993e-01  0.769   1.642e-02   2.026e-02   3.838e-03
 ----------------------------Description of solution----------------------------
 
                                        pH  =   3.339      Charge balance
-                                       pe  =  11.044      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  75°C)  = 290
+                                       pe  =   2.019      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm,  75°C)  = 285
                           Density (g/cm³)  =   0.97995
                                Volume (L)  =   1.04028
-                        Viscosity (mPa s)  =   0.37860
+                        Viscosity (mPa s)  =   0.37856
                         Activity of water  =   0.993
                  Ionic strength (mol/kgw)  =   4.703e-04
                        Mass of water (kg)  =   9.996e-01
-                 Total alkalinity (eq/kg)  =   1.216e-09
+                 Total alkalinity (eq/kg)  =   1.217e-09
                        Total CO2 (mol/kg)  =   4.496e-01
                          Temperature (°C)  =  75.00
                            Pressure (atm)  = 38.71
                   Electrical balance (eq)  =  -1.216e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  28
+                               Iterations  =  35
                                   Total H  = 1.109719e+02
                                   Total O  = 5.638485e+01
 
@@ -5776,29 +5765,29 @@ H2O(g)            -0.30   4.993e-01  0.769   1.642e-02   2.026e-02   3.838e-03
    Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
    H+              4.703e-04   4.580e-04    -3.328    -3.339    -0.011      0.00
-   OH-             4.713e-10   4.585e-10    -9.327    -9.339    -0.012     -4.59
+   OH-             4.712e-10   4.585e-10    -9.327    -9.339    -0.012     -4.59
    H2O             5.551e+01   9.925e-01     1.744    -0.003     0.000     18.45
-C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00   -97.254   -97.254     0.000     39.07
+C(-4)         8.775e-26
+   CH4             8.775e-26   8.775e-26   -25.057   -25.057     0.000     39.07
 C(4)          4.496e-01
    CO2             4.260e-01   4.261e-01    -0.371    -0.371     0.000     37.01
    (CO2)2          1.155e-02   1.155e-02    -1.937    -1.937     0.000     74.01
-   HCO3-           4.703e-04   4.577e-04    -3.328    -3.339    -0.012     25.42
-   CO3-2           8.679e-11   7.788e-11   -10.062   -10.109    -0.047     -4.22
-H(0)          1.524e-32
-   H2              7.619e-33   7.619e-33   -32.118   -32.118     0.000     28.56
-O(0)          8.689e-15
-   O2              4.345e-15   4.345e-15   -14.362   -14.362     0.000     32.88
+   HCO3-           4.703e-04   4.577e-04    -3.328    -3.339    -0.012     25.34
+   CO3-2           8.682e-11   7.791e-11   -10.061   -10.108    -0.047     -4.59
+H(0)          1.707e-14
+   H2              8.536e-15   8.537e-15   -14.069   -14.069     0.000     28.56
+O(0)          0.000e+00
+   O2              0.000e+00   0.000e+00   -50.461   -50.461     0.000     32.88
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(348 K,  39 atm)
 
-  CH4(g)          -94.22    -97.25   -3.04  CH4
+  CH4(g)          -22.02    -25.06   -3.04  CH4
   CO2(g)            1.52     -0.37   -1.89  CO2	 Pressure  38.2 atm, phi 0.875
-  H2(g)           -28.97    -32.12   -3.15  H2
+  H2(g)           -10.92    -14.07   -3.15  H2
   H2O(g)           -0.42     -0.00    0.41  H2O	 Pressure   0.5 atm, phi 0.769
-  O2(g)           -11.25    -14.36   -3.12  O2
+  O2(g)           -47.34    -50.46   -3.12  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -5847,15 +5836,15 @@ H2O(g)            -0.24   5.707e-01  0.679   2.026e-02   2.494e-02   4.679e-03
 ----------------------------Description of solution----------------------------
 
                                        pH  =   3.275      Charge balance
-                                       pe  =  11.156      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  75°C)  = 337
+                                       pe  =   1.995      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm,  75°C)  = 327
                           Density (g/cm³)  =   0.98185
                                Volume (L)  =   1.04514
-                        Viscosity (mPa s)  =   0.37908
+                        Viscosity (mPa s)  =   0.37903
                         Activity of water  =   0.990
-                 Ionic strength (mol/kgw)  =   5.461e-04
+                 Ionic strength (mol/kgw)  =   5.462e-04
                        Mass of water (kg)  =   9.995e-01
-                 Total alkalinity (eq/kg)  =   1.216e-09
+                 Total alkalinity (eq/kg)  =   1.217e-09
                        Total CO2 (mol/kg)  =   6.050e-01
                          Temperature (°C)  =  75.00
                            Pressure (atm)  = 55.38
@@ -5873,27 +5862,27 @@ H2O(g)            -0.24   5.707e-01  0.679   2.026e-02   2.494e-02   4.679e-03
    H+              5.461e-04   5.309e-04    -3.263    -3.275    -0.012      0.00
    OH-             4.119e-10   3.999e-10    -9.385    -9.398    -0.013     -4.64
    H2O             5.551e+01   9.901e-01     1.744    -0.004     0.000     18.43
-C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00   -97.526   -97.525     0.000     39.07
+C(-4)         5.788e-25
+   CH4             5.788e-25   5.789e-25   -24.237   -24.237     0.000     39.07
 C(4)          6.050e-01
    CO2             5.640e-01   5.640e-01    -0.249    -0.249     0.000     36.98
    (CO2)2          2.024e-02   2.024e-02    -1.694    -1.694     0.000     73.95
-   HCO3-           5.461e-04   5.305e-04    -3.263    -3.275    -0.013     25.47
-   CO3-2           8.897e-11   7.921e-11   -10.051   -10.101    -0.050     -4.01
-H(0)          1.200e-32
-   H2              6.002e-33   6.003e-33   -32.222   -32.222     0.000     28.55
-O(0)          1.351e-14
-   O2              6.753e-15   6.754e-15   -14.171   -14.170     0.000     32.83
+   HCO3-           5.462e-04   5.305e-04    -3.263    -3.275    -0.013     25.42
+   CO3-2           8.903e-11   7.926e-11   -10.050   -10.101    -0.050     -4.41
+H(0)          2.520e-14
+   H2              1.260e-14   1.260e-14   -13.900   -13.900     0.000     28.55
+O(0)          0.000e+00
+   O2              0.000e+00   0.000e+00   -50.815   -50.815     0.000     32.83
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(348 K,  55 atm)
 
-  CH4(g)          -94.48    -97.53   -3.05  CH4
+  CH4(g)          -21.19    -24.24   -3.05  CH4
   CO2(g)            1.66     -0.25   -1.90  CO2	 Pressure  54.8 atm, phi 0.825
-  H2(g)           -29.07    -32.22   -3.16  H2
+  H2(g)           -10.74    -13.90   -3.16  H2
   H2O(g)           -0.41     -0.00    0.41  H2O	 Pressure   0.6 atm, phi 0.679
-  O2(g)           -11.05    -14.17   -3.13  O2
+  O2(g)           -47.69    -50.81   -3.13  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -5942,15 +5931,15 @@ H2O(g)            -0.19   6.497e-01  0.601   2.494e-02   3.056e-02   5.615e-03
 ----------------------------Description of solution----------------------------
 
                                        pH  =   3.236      Charge balance
-                                       pe  =  11.195      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  75°C)  = 369
+                                       pe  =   2.005      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm,  75°C)  = 356
                           Density (g/cm³)  =   0.98339
                                Volume (L)  =   1.04871
-                        Viscosity (mPa s)  =   0.37950
+                        Viscosity (mPa s)  =   0.37944
                         Activity of water  =   0.988
                  Ionic strength (mol/kgw)  =   5.986e-04
                        Mass of water (kg)  =   9.994e-01
-                 Total alkalinity (eq/kg)  =   1.216e-09
+                 Total alkalinity (eq/kg)  =   1.217e-09
                        Total CO2 (mol/kg)  =   7.238e-01
                          Temperature (°C)  =  75.00
                            Pressure (atm)  = 70.32
@@ -5968,27 +5957,27 @@ H2O(g)            -0.19   6.497e-01  0.601   2.494e-02   3.056e-02   5.615e-03
    H+              5.986e-04   5.812e-04    -3.223    -3.236    -0.013      0.00
    OH-             3.806e-10   3.691e-10    -9.419    -9.433    -0.013     -4.69
    H2O             5.551e+01   9.882e-01     1.744    -0.005     0.000     18.42
-C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00   -97.456   -97.456     0.000     39.07
+C(-4)         1.164e-24
+   CH4             1.164e-24   1.164e-24   -23.934   -23.934     0.000     39.07
 C(4)          7.238e-01
    CO2             6.667e-01   6.667e-01    -0.176    -0.176     0.000     36.95
    (CO2)2          2.828e-02   2.829e-02    -1.548    -1.548     0.000     73.90
-   HCO3-           5.986e-04   5.807e-04    -3.223    -3.236    -0.013     25.51
-   CO3-2           9.078e-11   8.041e-11   -10.042   -10.095    -0.053     -3.83
-H(0)          1.185e-32
-   H2              5.925e-33   5.926e-33   -32.227   -32.227     0.000     28.54
-O(0)          1.343e-14
-   O2              6.714e-15   6.715e-15   -14.173   -14.173     0.000     32.79
+   HCO3-           5.986e-04   5.807e-04    -3.223    -3.236    -0.013     25.49
+   CO3-2           9.086e-11   8.049e-11   -10.042   -10.094    -0.053     -4.25
+H(0)          2.847e-14
+   H2              1.423e-14   1.424e-14   -13.847   -13.847     0.000     28.54
+O(0)          0.000e+00
+   O2              0.000e+00   0.000e+00   -50.934   -50.934     0.000     32.79
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(348 K,  70 atm)
 
-  CH4(g)          -94.40    -97.46   -3.05  CH4
+  CH4(g)          -20.88    -23.93   -3.05  CH4
   CO2(g)            1.74     -0.18   -1.91  CO2	 Pressure  69.7 atm, phi 0.782
-  H2(g)           -29.06    -32.23   -3.16  H2
+  H2(g)           -10.68    -13.85   -3.16  H2
   H2O(g)           -0.41     -0.01    0.40  H2O	 Pressure   0.6 atm, phi 0.601
-  O2(g)           -11.04    -14.17   -3.13  O2
+  O2(g)           -47.80    -50.93   -3.13  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -6037,13 +6026,13 @@ H2O(g)            -0.13   7.364e-01  0.534   3.056e-02   3.718e-02   6.627e-03
 ----------------------------Description of solution----------------------------
 
                                        pH  =   3.209      Charge balance
-                                       pe  =  11.161      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  75°C)  = 392
+                                       pe  =   1.984      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm,  75°C)  = 376
                           Density (g/cm³)  =   0.98464
                                Volume (L)  =   1.05128
-                        Viscosity (mPa s)  =   0.37987
+                        Viscosity (mPa s)  =   0.37980
                         Activity of water  =   0.987
-                 Ionic strength (mol/kgw)  =   6.365e-04
+                 Ionic strength (mol/kgw)  =   6.364e-04
                        Mass of water (kg)  =   9.993e-01
                  Total alkalinity (eq/kg)  =   1.216e-09
                        Total CO2 (mol/kg)  =   8.142e-01
@@ -6051,7 +6040,7 @@ H2O(g)            -0.13   7.364e-01  0.534   3.056e-02   3.718e-02   6.627e-03
                            Pressure (atm)  = 83.65
                   Electrical balance (eq)  =  -1.216e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  21
+                               Iterations  =  20
                                   Total H  = 1.109381e+02
                                   Total O  = 5.709630e+01
 
@@ -6060,30 +6049,30 @@ H2O(g)            -0.13   7.364e-01  0.534   3.056e-02   3.718e-02   6.627e-03
                                                Log       Log       Log    mole V
    Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
-   H+              6.365e-04   6.175e-04    -3.196    -3.209    -0.013      0.00
+   H+              6.364e-04   6.174e-04    -3.196    -3.209    -0.013      0.00
    OH-             3.620e-10   3.507e-10    -9.441    -9.455    -0.014     -4.73
    H2O             5.551e+01   9.867e-01     1.744    -0.006     0.000     18.41
-C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00   -96.935   -96.935     0.000     39.07
+C(-4)         3.073e-24
+   CH4             3.073e-24   3.073e-24   -23.512   -23.512     0.000     39.07
 C(4)          8.142e-01
    CO2             7.432e-01   7.433e-01    -0.129    -0.129     0.000     36.92
    (CO2)2          3.515e-02   3.516e-02    -1.454    -1.454     0.000     73.85
-   HCO3-           6.365e-04   6.169e-04    -3.196    -3.210    -0.014     25.54
-   CO3-2           9.231e-11   8.148e-11   -10.035   -10.089    -0.054     -3.68
-H(0)          1.543e-32
-   H2              7.713e-33   7.715e-33   -32.113   -32.113     0.000     28.54
-O(0)          7.708e-15
-   O2              3.854e-15   3.855e-15   -14.414   -14.414     0.000     32.75
+   HCO3-           6.364e-04   6.169e-04    -3.196    -3.210    -0.014     25.55
+   CO3-2           9.243e-11   8.159e-11   -10.034   -10.088    -0.054     -4.11
+H(0)          3.498e-14
+   H2              1.749e-14   1.749e-14   -13.757   -13.757     0.000     28.54
+O(0)          0.000e+00
+   O2              0.000e+00   0.000e+00   -51.125   -51.125     0.000     32.75
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(348 K,  84 atm)
 
-  CH4(g)          -93.87    -96.93   -3.06  CH4
+  CH4(g)          -20.45    -23.51   -3.06  CH4
   CO2(g)            1.79     -0.13   -1.92  CO2	 Pressure  82.9 atm, phi 0.746
-  H2(g)           -28.94    -32.11   -3.17  H2
+  H2(g)           -10.59    -13.76   -3.17  H2
   H2O(g)           -0.41     -0.01    0.40  H2O	 Pressure   0.7 atm, phi 0.534
-  O2(g)           -11.27    -14.41   -3.14  O2
+  O2(g)           -47.99    -51.13   -3.14  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -6132,11 +6121,11 @@ H2O(g)            -0.08   8.308e-01  0.476   3.718e-02   4.488e-02   7.699e-03
 ----------------------------Description of solution----------------------------
 
                                        pH  =   3.191      Charge balance
-                                       pe  =  11.265      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  75°C)  = 409
+                                       pe  =   1.945      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm,  75°C)  = 391
                           Density (g/cm³)  =   0.98568
                                Volume (L)  =   1.05312
-                        Viscosity (mPa s)  =   0.38019
+                        Viscosity (mPa s)  =   0.38013
                         Activity of water  =   0.986
                  Ionic strength (mol/kgw)  =   6.648e-04
                        Mass of water (kg)  =   9.992e-01
@@ -6155,30 +6144,30 @@ H2O(g)            -0.08   8.308e-01  0.476   3.718e-02   4.488e-02   7.699e-03
                                                Log       Log       Log    mole V
    Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
-   H+              6.648e-04   6.446e-04    -3.177    -3.191    -0.013      0.00
+   H+              6.648e-04   6.445e-04    -3.177    -3.191    -0.013      0.00
    OH-             3.500e-10   3.389e-10    -9.456    -9.470    -0.014     -4.77
    H2O             5.551e+01   9.857e-01     1.744    -0.006     0.000     18.40
-C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00   -97.585   -97.585     0.000     39.06
+C(-4)         9.441e-24
+   CH4             9.441e-24   9.442e-24   -23.025   -23.025     0.000     39.06
 C(4)          8.833e-01
    CO2             8.010e-01   8.010e-01    -0.096    -0.096     0.000     36.90
    (CO2)2          4.082e-02   4.083e-02    -1.389    -1.389     0.000     73.80
-   HCO3-           6.648e-04   6.440e-04    -3.177    -3.191    -0.014     25.57
-   CO3-2           9.364e-11   8.245e-11   -10.029   -10.084    -0.055     -3.54
-H(0)          1.032e-32
-   H2              5.162e-33   5.163e-33   -32.287   -32.287     0.000     28.53
-O(0)          1.680e-14
-   O2              8.400e-15   8.401e-15   -14.076   -14.076     0.000     32.72
+   HCO3-           6.648e-04   6.439e-04    -3.177    -3.191    -0.014     25.60
+   CO3-2           9.379e-11   8.258e-11   -10.028   -10.083    -0.055     -3.99
+H(0)          4.508e-14
+   H2              2.254e-14   2.254e-14   -13.647   -13.647     0.000     28.53
+O(0)          0.000e+00
+   O2              0.000e+00   0.000e+00   -51.356   -51.356     0.000     32.72
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(348 K,  96 atm)
 
-  CH4(g)          -94.52    -97.59   -3.07  CH4
+  CH4(g)          -19.96    -23.02   -3.07  CH4
   CO2(g)            1.83     -0.10   -1.93  CO2	 Pressure  94.7 atm, phi 0.714
-  H2(g)           -29.11    -32.29   -3.17  H2
+  H2(g)           -10.47    -13.65   -3.17  H2
   H2O(g)           -0.40     -0.01    0.40  H2O	 Pressure   0.8 atm, phi 0.476
-  O2(g)           -10.93    -14.08   -3.15  O2
+  O2(g)           -48.21    -51.36   -3.15  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -6227,15 +6216,15 @@ H2O(g)            -0.03   9.337e-01  0.426   4.488e-02   5.370e-02   8.815e-03
 ----------------------------Description of solution----------------------------
 
                                        pH  =   3.177      Charge balance
-                                       pe  =  11.228      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  75°C)  = 422
+                                       pe  =   1.879      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm,  75°C)  = 402
                           Density (g/cm³)  =   0.98654
                                Volume (L)  =   1.05442
-                        Viscosity (mPa s)  =   0.38049
+                        Viscosity (mPa s)  =   0.38042
                         Activity of water  =   0.985
-                 Ionic strength (mol/kgw)  =   6.868e-04
+                 Ionic strength (mol/kgw)  =   6.867e-04
                        Mass of water (kg)  =   9.990e-01
-                 Total alkalinity (eq/kg)  =   1.217e-09
+                 Total alkalinity (eq/kg)  =   1.218e-09
                        Total CO2 (mol/kg)  =   9.370e-01
                          Temperature (°C)  =  75.00
                            Pressure (atm)  = 106.37
@@ -6250,30 +6239,30 @@ H2O(g)            -0.03   9.337e-01  0.426   4.488e-02   5.370e-02   8.815e-03
                                                Log       Log       Log    mole V
    Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
-   H+              6.868e-04   6.656e-04    -3.163    -3.177    -0.014      0.00
+   H+              6.867e-04   6.655e-04    -3.163    -3.177    -0.014      0.00
    OH-             3.419e-10   3.308e-10    -9.466    -9.480    -0.014     -4.81
    H2O             5.551e+01   9.848e-01     1.744    -0.007     0.000     18.39
-C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00   -97.164   -97.164     0.000     39.06
+C(-4)         4.230e-23
+   CH4             4.230e-23   4.231e-23   -22.374   -22.374     0.000     39.06
 C(4)          9.370e-01
    CO2             8.454e-01   8.455e-01    -0.073    -0.073     0.000     36.88
    (CO2)2          4.548e-02   4.549e-02    -1.342    -1.342     0.000     73.77
-   HCO3-           6.868e-04   6.650e-04    -3.163    -3.177    -0.014     25.60
-   CO3-2           9.483e-11   8.333e-11   -10.023   -10.079    -0.056     -3.41
-H(0)          1.288e-32
-   H2              6.442e-33   6.443e-33   -32.191   -32.191     0.000     28.53
-O(0)          1.056e-14
-   O2              5.278e-15   5.279e-15   -14.278   -14.277     0.000     32.69
+   HCO3-           6.867e-04   6.649e-04    -3.163    -3.177    -0.014     25.65
+   CO3-2           9.501e-11   8.349e-11   -10.022   -10.078    -0.056     -3.88
+H(0)          6.421e-14
+   H2              3.211e-14   3.211e-14   -13.493   -13.493     0.000     28.53
+O(0)          0.000e+00
+   O2              0.000e+00   0.000e+00   -51.673   -51.673     0.000     32.69
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(348 K, 106 atm)
 
-  CH4(g)          -94.09    -97.16   -3.08  CH4
+  CH4(g)          -19.30    -22.37   -3.08  CH4
   CO2(g)            1.86     -0.07   -1.93  CO2	 Pressure 105.4 atm, phi 0.687
-  H2(g)           -29.01    -32.19   -3.18  H2
+  H2(g)           -10.31    -13.49   -3.18  H2
   H2O(g)           -0.40     -0.01    0.39  H2O	 Pressure   0.9 atm, phi 0.426
-  O2(g)           -11.13    -14.28   -3.15  O2
+  O2(g)           -48.52    -51.67   -3.15  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -6322,13 +6311,13 @@ H2O(g)             0.02   1.046e+00  0.383   5.370e-02   6.365e-02   9.958e-03
 ----------------------------Description of solution----------------------------
 
                                        pH  =   3.166      Charge balance
-                                       pe  =  11.077      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  75°C)  = 432
+                                       pe  =   1.968      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm,  75°C)  = 411
                           Density (g/cm³)  =   0.98730
                                Volume (L)  =   1.05534
-                        Viscosity (mPa s)  =   0.38077
+                        Viscosity (mPa s)  =   0.38069
                         Activity of water  =   0.984
-                 Ionic strength (mol/kgw)  =   7.046e-04
+                 Ionic strength (mol/kgw)  =   7.045e-04
                        Mass of water (kg)  =   9.988e-01
                  Total alkalinity (eq/kg)  =   1.218e-09
                        Total CO2 (mol/kg)  =   9.802e-01
@@ -6336,7 +6325,7 @@ H2O(g)             0.02   1.046e+00  0.383   5.370e-02   6.365e-02   9.958e-03
                            Pressure (atm)  = 116.43
                   Electrical balance (eq)  =  -1.216e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  27
+                               Iterations  =  26
                                   Total H  = 1.108851e+02
                                   Total O  = 5.740062e+01
 
@@ -6345,30 +6334,30 @@ H2O(g)             0.02   1.046e+00  0.383   5.370e-02   6.365e-02   9.958e-03
                                                Log       Log       Log    mole V
    Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
-   H+              7.046e-04   6.826e-04    -3.152    -3.166    -0.014      0.00
-   OH-             3.360e-10   3.250e-10    -9.474    -9.488    -0.014     -4.84
+   H+              7.045e-04   6.825e-04    -3.152    -3.166    -0.014      0.00
+   OH-             3.360e-10   3.251e-10    -9.474    -9.488    -0.014     -4.84
    H2O             5.551e+01   9.842e-01     1.744    -0.007     0.000     18.38
-C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00   -95.851   -95.851     0.000     39.06
+C(-4)         1.039e-23
+   CH4             1.039e-23   1.039e-23   -22.983   -22.983     0.000     39.06
 C(4)          9.802e-01
    CO2             8.807e-01   8.808e-01    -0.055    -0.055     0.000     36.87
    (CO2)2          4.936e-02   4.937e-02    -1.307    -1.307     0.000     73.73
-   HCO3-           7.046e-04   6.820e-04    -3.152    -3.166    -0.014     25.62
-   CO3-2           9.591e-11   8.415e-11   -10.018   -10.075    -0.057     -3.30
-H(0)          2.697e-32
-   H2              1.348e-32   1.349e-32   -31.870   -31.870     0.000     28.52
-O(0)          2.362e-15
-   O2              1.181e-15   1.181e-15   -14.928   -14.928     0.000     32.67
+   HCO3-           7.045e-04   6.819e-04    -3.152    -3.166    -0.014     25.70
+   CO3-2           9.612e-11   8.434e-11   -10.017   -10.074    -0.057     -3.78
+H(0)          4.444e-14
+   H2              2.222e-14   2.222e-14   -13.653   -13.653     0.000     28.52
+O(0)          0.000e+00
+   O2              0.000e+00   0.000e+00   -51.362   -51.362     0.000     32.67
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(348 K, 116 atm)
 
-  CH4(g)          -92.77    -95.85   -3.08  CH4
+  CH4(g)          -19.90    -22.98   -3.08  CH4
   CO2(g)            1.88     -0.06   -1.94  CO2	 Pressure 115.4 atm, phi 0.662
-  H2(g)           -28.69    -31.87   -3.18  H2
+  H2(g)           -10.47    -13.65   -3.18  H2
   H2O(g)           -0.40     -0.01    0.39  H2O	 Pressure   1.0 atm, phi 0.383
-  O2(g)           -11.77    -14.93   -3.16  O2
+  O2(g)           -48.21    -51.36   -3.16  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -6417,13 +6406,13 @@ H2O(g)             0.07   1.170e+00  0.344   6.365e-02   7.477e-02   1.111e-02
 ----------------------------Description of solution----------------------------
 
                                        pH  =   3.157      Charge balance
-                                       pe  =  11.159      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  75°C)  = 441
+                                       pe  =   2.153      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm,  75°C)  = 419
                           Density (g/cm³)  =   0.98799
                                Volume (L)  =   1.05600
-                        Viscosity (mPa s)  =   0.38103
+                        Viscosity (mPa s)  =   0.38095
                         Activity of water  =   0.984
-                 Ionic strength (mol/kgw)  =   7.198e-04
+                 Ionic strength (mol/kgw)  =   7.197e-04
                        Mass of water (kg)  =   9.986e-01
                  Total alkalinity (eq/kg)  =   1.218e-09
                        Total CO2 (mol/kg)  =   1.016e+00
@@ -6440,30 +6429,30 @@ H2O(g)             0.07   1.170e+00  0.344   6.365e-02   7.477e-02   1.111e-02
                                                Log       Log       Log    mole V
    Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
-   H+              7.198e-04   6.971e-04    -3.143    -3.157    -0.014      0.00
-   OH-             3.316e-10   3.206e-10    -9.479    -9.494    -0.015     -4.87
+   H+              7.197e-04   6.970e-04    -3.143    -3.157    -0.014      0.00
+   OH-             3.316e-10   3.207e-10    -9.479    -9.494    -0.015     -4.87
    H2O             5.551e+01   9.836e-01     1.744    -0.007     0.000     18.38
-C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00   -96.431   -96.431     0.000     39.06
+C(-4)         4.141e-25
+   CH4             4.141e-25   4.141e-25   -24.383   -24.383     0.000     39.06
 C(4)          1.016e+00
    CO2             9.101e-01   9.102e-01    -0.041    -0.041     0.000     36.85
    (CO2)2          5.270e-02   5.271e-02    -1.278    -1.278     0.000     73.70
-   HCO3-           7.198e-04   6.965e-04    -3.143    -3.157    -0.014     25.64
-   CO3-2           9.693e-11   8.495e-11   -10.014   -10.071    -0.057     -3.19
-H(0)          1.903e-32
-   H2              9.513e-33   9.515e-33   -32.022   -32.022     0.000     28.52
-O(0)          4.655e-15
-   O2              2.328e-15   2.328e-15   -14.633   -14.633     0.000     32.64
+   HCO3-           7.197e-04   6.963e-04    -3.143    -3.157    -0.014     25.74
+   CO3-2           9.718e-11   8.517e-11   -10.012   -10.070    -0.057     -3.68
+H(0)          1.956e-14
+   H2              9.781e-15   9.783e-15   -14.010   -14.010     0.000     28.52
+O(0)          0.000e+00
+   O2              0.000e+00   0.000e+00   -50.657   -50.657     0.000     32.64
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(348 K, 126 atm)
 
-  CH4(g)          -93.34    -96.43   -3.09  CH4
+  CH4(g)          -21.30    -24.38   -3.09  CH4
   CO2(g)            1.90     -0.04   -1.94  CO2	 Pressure 124.9 atm, phi 0.640
-  H2(g)           -28.83    -32.02   -3.19  H2
+  H2(g)           -10.82    -14.01   -3.19  H2
   H2O(g)           -0.40     -0.01    0.39  H2O	 Pressure   1.2 atm, phi 0.344
-  O2(g)           -11.47    -14.63   -3.16  O2
+  O2(g)           -47.50    -50.66   -3.16  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -6512,13 +6501,13 @@ H2O(g)             0.12   1.308e+00  0.310   7.477e-02   8.703e-02   1.226e-02
 ----------------------------Description of solution----------------------------
 
                                        pH  =   3.149      Charge balance
-                                       pe  =  11.245      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  75°C)  = 449
+                                       pe  =   2.246      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm,  75°C)  = 426
                           Density (g/cm³)  =   0.98864
                                Volume (L)  =   1.05647
-                        Viscosity (mPa s)  =   0.38130
+                        Viscosity (mPa s)  =   0.38121
                         Activity of water  =   0.983
-                 Ionic strength (mol/kgw)  =   7.335e-04
+                 Ionic strength (mol/kgw)  =   7.333e-04
                        Mass of water (kg)  =   9.984e-01
                  Total alkalinity (eq/kg)  =   1.218e-09
                        Total CO2 (mol/kg)  =   1.048e+00
@@ -6535,30 +6524,30 @@ H2O(g)             0.12   1.308e+00  0.310   7.477e-02   8.703e-02   1.226e-02
                                                Log       Log       Log    mole V
    Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
-   H+              7.335e-04   7.102e-04    -3.135    -3.149    -0.014      0.00
-   OH-             3.280e-10   3.171e-10    -9.484    -9.499    -0.015     -4.90
+   H+              7.333e-04   7.100e-04    -3.135    -3.149    -0.014      0.00
+   OH-             3.281e-10   3.172e-10    -9.484    -9.499    -0.015     -4.90
    H2O             5.551e+01   9.831e-01     1.744    -0.007     0.000     18.37
-C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00   -97.045   -97.045     0.000     39.06
+C(-4)         8.872e-26
+   CH4             8.872e-26   8.874e-26   -25.052   -25.052     0.000     39.06
 C(4)          1.048e+00
    CO2             9.357e-01   9.358e-01    -0.029    -0.029     0.000     36.83
    (CO2)2          5.571e-02   5.572e-02    -1.254    -1.254     0.000     73.66
-   HCO3-           7.335e-04   7.095e-04    -3.135    -3.149    -0.014     25.67
-   CO3-2           9.796e-11   8.575e-11   -10.009   -10.067    -0.058     -3.08
-H(0)          1.318e-32
-   H2              6.592e-33   6.593e-33   -32.181   -32.181     0.000     28.51
-O(0)          9.514e-15
-   O2              4.757e-15   4.758e-15   -14.323   -14.323     0.000     32.62
+   HCO3-           7.333e-04   7.093e-04    -3.135    -3.149    -0.014     25.78
+   CO3-2           9.824e-11   8.600e-11   -10.008   -10.065    -0.058     -3.59
+H(0)          1.313e-14
+   H2              6.565e-15   6.566e-15   -14.183   -14.183     0.000     28.51
+O(0)          0.000e+00
+   O2              0.000e+00   0.000e+00   -50.319   -50.319     0.000     32.62
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(348 K, 136 atm)
 
-  CH4(g)          -93.95    -97.04   -3.09  CH4
+  CH4(g)          -21.96    -25.05   -3.09  CH4
   CO2(g)            1.92     -0.03   -1.95  CO2	 Pressure 134.5 atm, phi 0.618
-  H2(g)           -28.99    -32.18   -3.19  H2
+  H2(g)           -10.99    -14.18   -3.19  H2
   H2O(g)           -0.39     -0.01    0.39  H2O	 Pressure   1.3 atm, phi 0.310
-  O2(g)           -11.16    -14.32   -3.16  O2
+  O2(g)           -47.15    -50.32   -3.16  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -6607,21 +6596,21 @@ H2O(g)             0.17   1.463e+00  0.278   8.703e-02   1.004e-01   1.338e-02
 ----------------------------Description of solution----------------------------
 
                                        pH  =   3.141      Charge balance
-                                       pe  =   2.150      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  75°C)  = 457
+                                       pe  =   2.060      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm,  75°C)  = 433
                           Density (g/cm³)  =   0.98930
                                Volume (L)  =   1.05681
-                        Viscosity (mPa s)  =   0.38157
+                        Viscosity (mPa s)  =   0.38149
                         Activity of water  =   0.983
-                 Ionic strength (mol/kgw)  =   7.465e-04
+                 Ionic strength (mol/kgw)  =   7.462e-04
                        Mass of water (kg)  =   9.982e-01
-                 Total alkalinity (eq/kg)  =   1.218e-09
+                 Total alkalinity (eq/kg)  =   1.219e-09
                        Total CO2 (mol/kg)  =   1.077e+00
                          Temperature (°C)  =  75.00
                            Pressure (atm)  = 146.06
                   Electrical balance (eq)  =  -1.216e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  32
+                               Iterations  =  22
                                   Total H  = 1.108116e+02
                                   Total O  = 5.755578e+01
 
@@ -6630,30 +6619,30 @@ H2O(g)             0.17   1.463e+00  0.278   8.703e-02   1.004e-01   1.338e-02
                                                Log       Log       Log    mole V
    Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
-   H+              7.465e-04   7.226e-04    -3.127    -3.141    -0.014      0.00
-   OH-             3.251e-10   3.142e-10    -9.488    -9.503    -0.015     -4.94
+   H+              7.462e-04   7.224e-04    -3.127    -3.141    -0.014      0.00
+   OH-             3.252e-10   3.143e-10    -9.488    -9.503    -0.015     -4.94
    H2O             5.551e+01   9.827e-01     1.744    -0.008     0.000     18.36
-C(-4)         6.055e-25
-   CH4             6.055e-25   6.057e-25   -24.218   -24.218     0.000     39.05
+C(-4)         3.179e-24
+   CH4             3.179e-24   3.180e-24   -23.498   -23.498     0.000     39.05
 C(4)          1.077e+00
    CO2             9.591e-01   9.592e-01    -0.018    -0.018     0.000     36.81
    (CO2)2          5.854e-02   5.855e-02    -1.233    -1.232     0.000     73.63
-   HCO3-           7.465e-04   7.219e-04    -3.127    -3.142    -0.015     25.69
-   CO3-2           9.903e-11   8.660e-11   -10.004   -10.063    -0.058     -2.97
-H(0)          2.095e-14
-   H2              1.047e-14   1.048e-14   -13.980   -13.980     0.000     28.51
+   HCO3-           7.462e-04   7.216e-04    -3.127    -3.142    -0.015     25.82
+   CO3-2           9.935e-11   8.688e-11   -10.003   -10.061    -0.058     -3.49
+H(0)          3.171e-14
+   H2              1.585e-14   1.586e-14   -13.800   -13.800     0.000     28.51
 O(0)          0.000e+00
-   O2              0.000e+00   0.000e+00   -50.733   -50.733     0.000     32.59
+   O2              0.000e+00   0.000e+00   -51.093   -51.093     0.000     32.59
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(348 K, 146 atm)
 
-  CH4(g)          -21.12    -24.22   -3.10  CH4
+  CH4(g)          -20.40    -23.50   -3.10  CH4
   CO2(g)            1.94     -0.02   -1.95  CO2	 Pressure 144.6 atm, phi 0.598
-  H2(g)           -10.78    -13.98   -3.20  H2
+  H2(g)           -10.60    -13.80   -3.20  H2
   H2O(g)           -0.39     -0.01    0.38  H2O	 Pressure   1.5 atm, phi 0.278
-  O2(g)           -47.56    -50.73   -3.17  O2
+  O2(g)           -47.92    -51.09   -3.17  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -6702,15 +6691,15 @@ H2O(g)             0.21   1.640e+00  0.250   1.004e-01   1.149e-01   1.446e-02
 ----------------------------Description of solution----------------------------
 
                                        pH  =   3.134      Charge balance
-                                       pe  =   2.173      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  75°C)  = 465
+                                       pe  =   1.950      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm,  75°C)  = 440
                           Density (g/cm³)  =   0.98999
                                Volume (L)  =   1.05704
-                        Viscosity (mPa s)  =   0.38188
+                        Viscosity (mPa s)  =   0.38179
                         Activity of water  =   0.982
-                 Ionic strength (mol/kgw)  =   7.595e-04
+                 Ionic strength (mol/kgw)  =   7.592e-04
                        Mass of water (kg)  =   9.979e-01
-                 Total alkalinity (eq/kg)  =   1.219e-09
+                 Total alkalinity (eq/kg)  =   1.220e-09
                        Total CO2 (mol/kg)  =   1.105e+00
                          Temperature (°C)  =  75.00
                            Pressure (atm)  = 157.24
@@ -6725,30 +6714,30 @@ H2O(g)             0.21   1.640e+00  0.250   1.004e-01   1.149e-01   1.446e-02
                                                Log       Log       Log    mole V
    Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
-   H+              7.595e-04   7.350e-04    -3.119    -3.134    -0.014      0.00
-   OH-             3.225e-10   3.116e-10    -9.491    -9.506    -0.015     -4.97
+   H+              7.591e-04   7.347e-04    -3.120    -3.134    -0.014      0.00
+   OH-             3.226e-10   3.117e-10    -9.491    -9.506    -0.015     -4.97
    H2O             5.551e+01   9.822e-01     1.744    -0.008     0.000     18.35
-C(-4)         4.549e-25
-   CH4             4.549e-25   4.549e-25   -24.342   -24.342     0.000     39.05
+C(-4)         2.777e-23
+   CH4             2.777e-23   2.777e-23   -22.556   -22.556     0.000     39.05
 C(4)          1.105e+00
    CO2             9.817e-01   9.818e-01    -0.008    -0.008     0.000     36.79
    (CO2)2          6.132e-02   6.133e-02    -1.212    -1.212     0.000     73.59
-   HCO3-           7.595e-04   7.342e-04    -3.119    -3.134    -0.015     25.72
-   CO3-2           1.002e-10   8.752e-11    -9.999   -10.058    -0.059     -2.84
-H(0)          1.924e-14
-   H2              9.621e-15   9.623e-15   -14.017   -14.017     0.000     28.50
+   HCO3-           7.592e-04   7.339e-04    -3.120    -3.134    -0.015     25.87
+   CO3-2           1.006e-10   8.786e-11    -9.998   -10.056    -0.059     -3.38
+H(0)          5.378e-14
+   H2              2.689e-14   2.690e-14   -13.570   -13.570     0.000     28.50
 O(0)          0.000e+00
-   O2              0.000e+00   0.000e+00   -50.669   -50.669     0.000     32.56
+   O2              0.000e+00   0.000e+00   -51.562   -51.562     0.000     32.56
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(348 K, 157 atm)
 
-  CH4(g)          -21.24    -24.34   -3.11  CH4
+  CH4(g)          -19.45    -22.56   -3.11  CH4
   CO2(g)            1.95     -0.01   -1.96  CO2	 Pressure 155.6 atm, phi 0.577
-  H2(g)           -10.82    -14.02   -3.20  H2
+  H2(g)           -10.37    -13.57   -3.20  H2
   H2O(g)           -0.39     -0.01    0.38  H2O	 Pressure   1.6 atm, phi 0.250
-  O2(g)           -47.49    -50.67   -3.18  O2
+  O2(g)           -48.39    -51.56   -3.18  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -6797,53 +6786,53 @@ H2O(g)             0.27   1.845e+00  0.224   1.149e-01   1.303e-01   1.547e-02
 ----------------------------Description of solution----------------------------
 
                                        pH  =   3.126      Charge balance
-                                       pe  =   2.127      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  75°C)  = 472
+                                       pe  =   1.990      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm,  75°C)  = 447
                           Density (g/cm³)  =   0.99075
                                Volume (L)  =   1.05719
-                        Viscosity (mPa s)  =   0.38222
+                        Viscosity (mPa s)  =   0.38213
                         Activity of water  =   0.982
-                 Ionic strength (mol/kgw)  =   7.730e-04
+                 Ionic strength (mol/kgw)  =   7.726e-04
                        Mass of water (kg)  =   9.976e-01
-                 Total alkalinity (eq/kg)  =   1.219e-09
+                 Total alkalinity (eq/kg)  =   1.220e-09
                        Total CO2 (mol/kg)  =   1.133e+00
                          Temperature (°C)  =  75.00
                            Pressure (atm)  = 169.89
-                  Electrical balance (eq)  =  -1.216e-09
+                  Electrical balance (eq)  =  -1.217e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
                                Iterations  =  24
                                   Total H  = 1.107517e+02
-                                  Total O  = 5.763696e+01
+                                  Total O  = 5.763695e+01
 
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
    Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
-   H+              7.730e-04   7.479e-04    -3.112    -3.126    -0.014      0.00
-   OH-             3.202e-10   3.093e-10    -9.495    -9.510    -0.015     -5.01
+   H+              7.726e-04   7.475e-04    -3.112    -3.126    -0.014      0.00
+   OH-             3.204e-10   3.095e-10    -9.494    -9.509    -0.015     -5.01
    H2O             5.551e+01   9.818e-01     1.744    -0.008     0.000     18.34
-C(-4)         1.231e-24
-   CH4             1.231e-24   1.231e-24   -23.910   -23.910     0.000     39.05
+C(-4)         1.540e-23
+   CH4             1.540e-23   1.540e-23   -22.812   -22.812     0.000     39.05
 C(4)          1.133e+00
    CO2             1.004e+00   1.004e+00     0.002     0.002     0.000     36.77
    (CO2)2          6.416e-02   6.417e-02    -1.193    -1.193     0.000     73.54
-   HCO3-           7.730e-04   7.471e-04    -3.112    -3.127    -0.015     25.75
-   CO3-2           1.015e-10   8.858e-11    -9.994   -10.053    -0.059     -2.70
-H(0)          2.433e-14
-   H2              1.217e-14   1.217e-14   -13.915   -13.915     0.000     28.50
+   HCO3-           7.726e-04   7.468e-04    -3.112    -3.127    -0.015     25.92
+   CO3-2           1.019e-10   8.896e-11    -9.992   -10.051    -0.059     -3.26
+H(0)          4.576e-14
+   H2              2.288e-14   2.288e-14   -13.641   -13.640     0.000     28.50
 O(0)          0.000e+00
-   O2              0.000e+00   0.000e+00   -50.883   -50.883     0.000     32.53
+   O2              0.000e+00   0.000e+00   -51.432   -51.432     0.000     32.53
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(348 K, 170 atm)
 
-  CH4(g)          -20.80    -23.91   -3.11  CH4
+  CH4(g)          -19.70    -22.81   -3.11  CH4
   CO2(g)            1.97      0.00   -1.97  CO2	 Pressure 168.0 atm, phi 0.555
-  H2(g)           -10.71    -13.91   -3.21  H2
+  H2(g)           -10.43    -13.64   -3.21  H2
   H2O(g)           -0.38     -0.01    0.38  H2O	 Pressure   1.8 atm, phi 0.224
-  O2(g)           -47.70    -50.88   -3.18  O2
+  O2(g)           -48.25    -51.43   -3.18  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -6893,12 +6882,12 @@ H2O(g)             0.32   2.085e+00  0.200   1.303e-01   1.467e-01   1.639e-02
 
                                        pH  =   3.118      Charge balance
                                        pe  =   2.109      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  75°C)  = 481
+      Specific Conductance (µS/cm,  75°C)  = 454
                           Density (g/cm³)  =   0.99159
                                Volume (L)  =   1.05726
-                        Viscosity (mPa s)  =   0.38262
+                        Viscosity (mPa s)  =   0.38252
                         Activity of water  =   0.981
-                 Ionic strength (mol/kgw)  =   7.876e-04
+                 Ionic strength (mol/kgw)  =   7.871e-04
                        Mass of water (kg)  =   9.973e-01
                  Total alkalinity (eq/kg)  =   1.219e-09
                        Total CO2 (mol/kg)  =   1.162e+00
@@ -6915,20 +6904,20 @@ H2O(g)             0.32   2.085e+00  0.200   1.303e-01   1.467e-01   1.639e-02
                                                Log       Log       Log    mole V
    Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
-   H+              7.876e-04   7.619e-04    -3.104    -3.118    -0.014      0.00
-   OH-             3.182e-10   3.072e-10    -9.497    -9.513    -0.015     -5.05
+   H+              7.871e-04   7.614e-04    -3.104    -3.118    -0.014      0.00
+   OH-             3.184e-10   3.074e-10    -9.497    -9.512    -0.015     -5.05
    H2O             5.551e+01   9.814e-01     1.744    -0.008     0.000     18.33
-C(-4)         1.999e-24
-   CH4             1.999e-24   1.999e-24   -23.699   -23.699     0.000     39.05
+C(-4)         1.984e-24
+   CH4             1.984e-24   1.984e-24   -23.703   -23.702     0.000     39.05
 C(4)          1.162e+00
    CO2             1.027e+00   1.027e+00     0.012     0.012     0.000     36.75
    (CO2)2          6.714e-02   6.716e-02    -1.173    -1.173     0.000     73.49
-   HCO3-           7.876e-04   7.611e-04    -3.104    -3.119    -0.015     25.78
-   CO3-2           1.030e-10   8.981e-11    -9.987   -10.047    -0.060     -2.54
-H(0)          2.704e-14
-   H2              1.352e-14   1.352e-14   -13.869   -13.869     0.000     28.49
+   HCO3-           7.871e-04   7.606e-04    -3.104    -3.119    -0.015     25.99
+   CO3-2           1.035e-10   9.026e-11    -9.985   -10.045    -0.060     -3.12
+H(0)          2.699e-14
+   H2              1.350e-14   1.350e-14   -13.870   -13.870     0.000     28.49
 O(0)          0.000e+00
-   O2              0.000e+00   0.000e+00   -50.987   -50.987     0.000     32.49
+   O2              0.000e+00   0.000e+00   -50.986   -50.986     0.000     32.49
 
 ------------------------------Saturation indices-------------------------------
 
@@ -6986,22 +6975,22 @@ H2O(g)             0.37   2.368e+00  0.178   1.467e-01   1.639e-01   1.719e-02
 
 ----------------------------Description of solution----------------------------
 
-                                       pH  =   3.109      Charge balance
-                                       pe  =   2.165      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  75°C)  = 490
+                                       pH  =   3.110      Charge balance
+                                       pe  =   2.181      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm,  75°C)  = 462
                           Density (g/cm³)  =   0.99256
                                Volume (L)  =   1.05726
-                        Viscosity (mPa s)  =   0.38309
+                        Viscosity (mPa s)  =   0.38298
                         Activity of water  =   0.981
-                 Ionic strength (mol/kgw)  =   8.038e-04
+                 Ionic strength (mol/kgw)  =   8.031e-04
                        Mass of water (kg)  =   9.970e-01
-                 Total alkalinity (eq/kg)  =   1.215e-09
+                 Total alkalinity (eq/kg)  =   1.217e-09
                        Total CO2 (mol/kg)  =   1.193e+00
                          Temperature (°C)  =  75.00
                            Pressure (atm)  = 201.89
-                  Electrical balance (eq)  =  -1.211e-09
+                  Electrical balance (eq)  =  -1.213e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  29
+                               Iterations  =  30
                                   Total H  = 1.106846e+02
                                   Total O  = 5.772096e+01
 
@@ -7010,30 +6999,30 @@ H2O(g)             0.37   2.368e+00  0.178   1.467e-01   1.639e-01   1.719e-02
                                                Log       Log       Log    mole V
    Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
-   H+              8.038e-04   7.773e-04    -3.095    -3.109    -0.015      0.00
-   OH-             3.163e-10   3.054e-10    -9.500    -9.515    -0.015     -5.11
+   H+              8.031e-04   7.766e-04    -3.095    -3.110    -0.015      0.00
+   OH-             3.166e-10   3.056e-10    -9.499    -9.515    -0.015     -5.11
    H2O             5.551e+01   9.809e-01     1.744    -0.008     0.000     18.32
-C(-4)         8.347e-25
-   CH4             8.347e-25   8.349e-25   -24.078   -24.078     0.000     39.04
+C(-4)         6.179e-25
+   CH4             6.179e-25   6.180e-25   -24.209   -24.209     0.000     39.04
 C(4)          1.193e+00
    CO2             1.051e+00   1.052e+00     0.022     0.022     0.000     36.72
    (CO2)2          7.034e-02   7.035e-02    -1.153    -1.153     0.000     73.43
-   HCO3-           8.038e-04   7.764e-04    -3.095    -3.110    -0.015     25.82
-   CO3-2           1.048e-10   9.127e-11    -9.980   -10.040    -0.060     -2.36
-H(0)          2.137e-14
-   H2              1.068e-14   1.069e-14   -13.971   -13.971     0.000     28.49
+   HCO3-           8.031e-04   7.758e-04    -3.095    -3.110    -0.015     26.06
+   CO3-2           1.054e-10   9.180e-11    -9.977   -10.037    -0.060     -2.95
+H(0)          1.982e-14
+   H2              9.909e-15   9.911e-15   -14.004   -14.004     0.000     28.49
 O(0)          0.000e+00
-   O2              0.000e+00   0.000e+00   -50.797   -50.797     0.000     32.45
+   O2              0.000e+00   0.000e+00   -50.731   -50.731     0.000     32.45
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(348 K, 202 atm)
 
-  CH4(g)          -20.95    -24.08   -3.13  CH4
+  CH4(g)          -21.08    -24.21   -3.13  CH4
   CO2(g)            2.01      0.02   -1.99  CO2	 Pressure 199.5 atm, phi 0.510
-  H2(g)           -10.75    -13.97   -3.22  H2
+  H2(g)           -10.78    -14.00   -3.22  H2
   H2O(g)           -0.38     -0.01    0.37  H2O	 Pressure   2.4 atm, phi 0.178
-  O2(g)           -47.60    -50.80   -3.20  O2
+  O2(g)           -47.53    -50.73   -3.20  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -7082,19 +7071,19 @@ H2O(g)             0.43   2.704e+00  0.158   1.639e-01   1.818e-01   1.784e-02
 ----------------------------Description of solution----------------------------
 
                                        pH  =   3.100      Charge balance
-                                       pe  =   2.388      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  75°C)  = 500
+                                       pe  =   2.157      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm,  75°C)  = 472
                           Density (g/cm³)  =   0.99369
                                Volume (L)  =   1.05716
-                        Viscosity (mPa s)  =   0.38364
+                        Viscosity (mPa s)  =   0.38353
                         Activity of water  =   0.980
-                 Ionic strength (mol/kgw)  =   8.219e-04
+                 Ionic strength (mol/kgw)  =   8.210e-04
                        Mass of water (kg)  =   9.967e-01
-                 Total alkalinity (eq/kg)  =   1.215e-09
+                 Total alkalinity (eq/kg)  =   1.216e-09
                        Total CO2 (mol/kg)  =   1.226e+00
                          Temperature (°C)  =  75.00
                            Pressure (atm)  = 222.54
-                  Electrical balance (eq)  =  -1.211e-09
+                  Electrical balance (eq)  =  -1.212e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
                                Iterations  =  52
                                   Total H  = 1.106489e+02
@@ -7105,30 +7094,30 @@ H2O(g)             0.43   2.704e+00  0.158   1.639e-01   1.818e-01   1.784e-02
                                                Log       Log       Log    mole V
    Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
-   H+              8.219e-04   7.945e-04    -3.085    -3.100    -0.015      0.00
-   OH-             3.148e-10   3.038e-10    -9.502    -9.517    -0.015     -5.17
+   H+              8.210e-04   7.937e-04    -3.086    -3.100    -0.015      0.00
+   OH-             3.151e-10   3.041e-10    -9.502    -9.517    -0.015     -5.17
    H2O             5.551e+01   9.804e-01     1.744    -0.009     0.000     18.30
-C(-4)         1.620e-26
-   CH4             1.620e-26   1.620e-26   -25.791   -25.790     0.000     39.04
+C(-4)         1.149e-24
+   CH4             1.149e-24   1.149e-24   -23.940   -23.940     0.000     39.04
 C(4)          1.226e+00
    CO2             1.077e+00   1.077e+00     0.032     0.032     0.000     36.68
    (CO2)2          7.382e-02   7.383e-02    -1.132    -1.132     0.000     73.37
-   HCO3-           8.219e-04   7.937e-04    -3.085    -3.100    -0.015     25.87
-   CO3-2           1.070e-10   9.302e-11    -9.971   -10.031    -0.061     -2.14
-H(0)          7.819e-15
-   H2              3.909e-15   3.910e-15   -14.408   -14.408     0.000     28.48
+   HCO3-           8.210e-04   7.928e-04    -3.086    -3.101    -0.015     26.14
+   CO3-2           1.077e-10   9.367e-11    -9.968   -10.028    -0.061     -2.76
+H(0)          2.269e-14
+   H2              1.134e-14   1.135e-14   -13.945   -13.945     0.000     28.48
 O(0)          0.000e+00
-   O2              0.000e+00   0.000e+00   -49.940   -49.940     0.000     32.40
+   O2              0.000e+00   0.000e+00   -50.866   -50.866     0.000     32.40
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(348 K, 223 atm)
 
-  CH4(g)          -22.65    -25.79   -3.14  CH4
+  CH4(g)          -20.80    -23.94   -3.14  CH4
   CO2(g)            2.03      0.03   -2.00  CO2	 Pressure 219.8 atm, phi 0.487
-  H2(g)           -11.18    -14.41   -3.23  H2
+  H2(g)           -10.72    -13.95   -3.23  H2
   H2O(g)           -0.37     -0.01    0.36  H2O	 Pressure   2.7 atm, phi 0.158
-  O2(g)           -46.73    -49.94   -3.21  O2
+  O2(g)           -47.66    -50.87   -3.21  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -7176,22 +7165,22 @@ H2O(g)             0.49   3.103e+00  0.140   1.818e-01   2.001e-01   1.830e-02
 
 ----------------------------Description of solution----------------------------
 
-                                       pH  =   3.089      Charge balance
-                                       pe  =   2.277      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  75°C)  = 512
+                                       pH  =   3.090      Charge balance
+                                       pe  =   2.124      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm,  75°C)  = 482
                           Density (g/cm³)  =   0.99500
                                Volume (L)  =   1.05696
-                        Viscosity (mPa s)  =   0.38431
+                        Viscosity (mPa s)  =   0.38420
                         Activity of water  =   0.980
-                 Ionic strength (mol/kgw)  =   8.425e-04
+                 Ionic strength (mol/kgw)  =   8.413e-04
                        Mass of water (kg)  =   9.964e-01
-                 Total alkalinity (eq/kg)  =   1.215e-09
+                 Total alkalinity (eq/kg)  =   1.217e-09
                        Total CO2 (mol/kg)  =   1.261e+00
                          Temperature (°C)  =  75.00
                            Pressure (atm)  = 247.32
-                  Electrical balance (eq)  =  -1.211e-09
+                  Electrical balance (eq)  =  -1.212e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  59
+                               Iterations  =  60
                                   Total H  = 1.106123e+02
                                   Total O  = 5.781815e+01
 
@@ -7200,30 +7189,30 @@ H2O(g)             0.49   3.103e+00  0.140   1.818e-01   2.001e-01   1.830e-02
                                                Log       Log       Log    mole V
    Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
-   H+              8.425e-04   8.142e-04    -3.074    -3.089    -0.015      0.00
-   OH-             3.136e-10   3.025e-10    -9.504    -9.519    -0.016     -5.24
+   H+              8.413e-04   8.131e-04    -3.075    -3.090    -0.015      0.00
+   OH-             3.140e-10   3.030e-10    -9.503    -9.519    -0.016     -5.24
    H2O             5.551e+01   9.799e-01     1.744    -0.009     0.000     18.28
-C(-4)         1.512e-25
-   CH4             1.512e-25   1.512e-25   -24.820   -24.820     0.000     39.03
+C(-4)         2.508e-24
+   CH4             2.508e-24   2.509e-24   -23.601   -23.601     0.000     39.03
 C(4)          1.261e+00
    CO2             1.104e+00   1.105e+00     0.043     0.043     0.000     36.64
    (CO2)2          7.762e-02   7.764e-02    -1.110    -1.110     0.000     73.28
-   HCO3-           8.425e-04   8.133e-04    -3.074    -3.090    -0.015     25.93
-   CO3-2           1.096e-10   9.514e-11    -9.960   -10.022    -0.061     -1.88
-H(0)          1.336e-14
-   H2              6.679e-15   6.681e-15   -14.175   -14.175     0.000     28.47
+   HCO3-           8.413e-04   8.122e-04    -3.075    -3.090    -0.015     26.24
+   CO3-2           1.105e-10   9.594e-11    -9.957   -10.018    -0.061     -2.53
+H(0)          2.696e-14
+   H2              1.348e-14   1.348e-14   -13.870   -13.870     0.000     28.47
 O(0)          0.000e+00
-   O2              0.000e+00   0.000e+00   -50.426   -50.426     0.000     32.34
+   O2              0.000e+00   0.000e+00   -51.036   -51.036     0.000     32.34
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(348 K, 247 atm)
 
-  CH4(g)          -21.66    -24.82   -3.16  CH4
+  CH4(g)          -20.44    -23.60   -3.16  CH4
   CO2(g)            2.05      0.04   -2.01  CO2	 Pressure 244.2 atm, phi 0.464
-  H2(g)           -10.94    -14.18   -3.24  H2
+  H2(g)           -10.63    -13.87   -3.24  H2
   H2O(g)           -0.36     -0.01    0.35  H2O	 Pressure   3.1 atm, phi 0.140
-  O2(g)           -47.21    -50.43   -3.22  O2
+  O2(g)           -47.82    -51.04   -3.22  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -7271,20 +7260,20 @@ H2O(g)             0.55   3.579e+00  0.123   2.001e-01   2.186e-01   1.854e-02
 
 ----------------------------Description of solution----------------------------
 
-                                       pH  =   3.077      Charge balance
-                                       pe  =   2.243      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  75°C)  = 525
+                                       pH  =   3.078      Charge balance
+                                       pe  =   2.151      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm,  75°C)  = 495
                           Density (g/cm³)  =   0.99654
                                Volume (L)  =   1.05664
-                        Viscosity (mPa s)  =   0.38512
+                        Viscosity (mPa s)  =   0.38499
                         Activity of water  =   0.979
-                 Ionic strength (mol/kgw)  =   8.662e-04
+                 Ionic strength (mol/kgw)  =   8.646e-04
                        Mass of water (kg)  =   9.960e-01
-                 Total alkalinity (eq/kg)  =   1.215e-09
+                 Total alkalinity (eq/kg)  =   1.217e-09
                        Total CO2 (mol/kg)  =   1.298e+00
                          Temperature (°C)  =  75.00
                            Pressure (atm)  = 277.14
-                  Electrical balance (eq)  =  -1.210e-09
+                  Electrical balance (eq)  =  -1.212e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
                                Iterations  =  67
                                   Total H  = 1.105752e+02
@@ -7295,30 +7284,30 @@ H2O(g)             0.55   3.579e+00  0.123   2.001e-01   2.186e-01   1.854e-02
                                                Log       Log       Log    mole V
    Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
-   H+              8.662e-04   8.368e-04    -3.062    -3.077    -0.015      0.00
-   OH-             3.129e-10   3.017e-10    -9.505    -9.520    -0.016     -5.33
+   H+              8.646e-04   8.353e-04    -3.063    -3.078    -0.015      0.00
+   OH-             3.134e-10   3.023e-10    -9.504    -9.520    -0.016     -5.33
    H2O             5.551e+01   9.793e-01     1.744    -0.009     0.000     18.26
-C(-4)         3.510e-25
-   CH4             3.510e-25   3.510e-25   -24.455   -24.455     0.000     39.03
+C(-4)         1.866e-24
+   CH4             1.866e-24   1.866e-24   -23.729   -23.729     0.000     39.03
 C(4)          1.298e+00
    CO2             1.134e+00   1.134e+00     0.055     0.055     0.000     36.59
    (CO2)2          8.181e-02   8.183e-02    -1.087    -1.087     0.000     73.19
-   HCO3-           8.662e-04   8.358e-04    -3.062    -3.078    -0.016     25.99
-   CO3-2           1.127e-10   9.771e-11    -9.948   -10.010    -0.062     -1.57
-H(0)          1.606e-14
-   H2              8.030e-15   8.032e-15   -14.095   -14.095     0.000     28.45
+   HCO3-           8.646e-04   8.343e-04    -3.063    -3.079    -0.015     26.36
+   CO3-2           1.139e-10   9.872e-11    -9.944   -10.006    -0.062     -2.26
+H(0)          2.439e-14
+   H2              1.219e-14   1.220e-14   -13.914   -13.914     0.000     28.45
 O(0)          0.000e+00
-   O2              0.000e+00   0.000e+00   -50.610   -50.610     0.000     32.27
+   O2              0.000e+00   0.000e+00   -50.973   -50.973     0.000     32.27
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(348 K, 277 atm)
 
-  CH4(g)          -21.28    -24.45   -3.18  CH4
+  CH4(g)          -20.55    -23.73   -3.18  CH4
   CO2(g)            2.08      0.05   -2.03  CO2	 Pressure 273.6 atm, phi 0.441
-  H2(g)           -10.84    -14.10   -3.25  H2
+  H2(g)           -10.66    -13.91   -3.25  H2
   H2O(g)           -0.36     -0.01    0.35  H2O	 Pressure   3.6 atm, phi 0.123
-  O2(g)           -47.38    -50.61   -3.23  O2
+  O2(g)           -47.74    -50.97   -3.23  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -7366,22 +7355,22 @@ H2O(g)             0.62   4.146e+00  0.109   2.186e-01   2.371e-01   1.851e-02
 
 ----------------------------Description of solution----------------------------
 
-                                       pH  =   3.064      Charge balance
-                                       pe  =   2.155      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  75°C)  = 541
+                                       pH  =   3.065      Charge balance
+                                       pe  =   2.230      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm,  75°C)  = 509
                           Density (g/cm³)  =   0.99835
                                Volume (L)  =   1.05616
-                        Viscosity (mPa s)  =   0.38609
+                        Viscosity (mPa s)  =   0.38595
                         Activity of water  =   0.979
-                 Ionic strength (mol/kgw)  =   8.935e-04
+                 Ionic strength (mol/kgw)  =   8.914e-04
                        Mass of water (kg)  =   9.957e-01
-                 Total alkalinity (eq/kg)  =   1.216e-09
+                 Total alkalinity (eq/kg)  =   1.217e-09
                        Total CO2 (mol/kg)  =   1.339e+00
                          Temperature (°C)  =  75.00
                            Pressure (atm)  = 313.08
-                  Electrical balance (eq)  =  -1.210e-09
+                  Electrical balance (eq)  =  -1.212e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  75
+                               Iterations  =  76
                                   Total H  = 1.105382e+02
                                   Total O  = 5.793600e+01
 
@@ -7390,30 +7379,30 @@ H2O(g)             0.62   4.146e+00  0.109   2.186e-01   2.371e-01   1.851e-02
                                                Log       Log       Log    mole V
    Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
-   H+              8.935e-04   8.628e-04    -3.049    -3.064    -0.015      0.00
-   OH-             3.128e-10   3.015e-10    -9.505    -9.521    -0.016     -5.43
+   H+              8.914e-04   8.608e-04    -3.050    -3.065    -0.015      0.00
+   OH-             3.135e-10   3.022e-10    -9.504    -9.520    -0.016     -5.43
    H2O             5.551e+01   9.787e-01     1.744    -0.009     0.000     18.23
-C(-4)         2.221e-24
-   CH4             2.221e-24   2.221e-24   -23.654   -23.653     0.000     39.02
+C(-4)         5.452e-25
+   CH4             5.452e-25   5.453e-25   -24.263   -24.263     0.000     39.02
 C(4)          1.339e+00
    CO2             1.165e+00   1.166e+00     0.066     0.067     0.000     36.53
    (CO2)2          8.643e-02   8.645e-02    -1.063    -1.063     0.000     73.07
-   HCO3-           8.935e-04   8.618e-04    -3.049    -3.065    -0.016     26.07
-   CO3-2           1.165e-10   1.008e-10    -9.934    -9.996    -0.063     -1.21
-H(0)          2.471e-14
-   H2              1.235e-14   1.236e-14   -13.908   -13.908     0.000     28.44
+   HCO3-           8.914e-04   8.598e-04    -3.050    -3.066    -0.016     26.50
+   CO3-2           1.180e-10   1.021e-10    -9.928    -9.991    -0.063     -1.94
+H(0)          1.739e-14
+   H2              8.695e-15   8.697e-15   -14.061   -14.061     0.000     28.44
 O(0)          0.000e+00
-   O2              0.000e+00   0.000e+00   -51.013   -51.013     0.000     32.18
+   O2              0.000e+00   0.000e+00   -50.708   -50.708     0.000     32.18
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(348 K, 313 atm)
 
-  CH4(g)          -20.46    -23.65   -3.20  CH4
+  CH4(g)          -21.07    -24.26   -3.20  CH4
   CO2(g)            2.11      0.07   -2.05  CO2	 Pressure 308.9 atm, phi 0.420
-  H2(g)           -10.64    -13.91   -3.27  H2
+  H2(g)           -10.79    -14.06   -3.27  H2
   H2O(g)           -0.35     -0.01    0.34  H2O	 Pressure   4.1 atm, phi 0.109
-  O2(g)           -47.76    -51.01   -3.25  O2
+  O2(g)           -47.46    -50.71   -3.25  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -7461,60 +7450,67 @@ H2O(g)             0.68   4.819e+00  0.096   2.371e-01   2.553e-01   1.819e-02
 
 ----------------------------Description of solution----------------------------
 
-                                       pH  =   3.049      Charge balance
-                                       pe  =   2.101      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  75°C)  = 558
+                                       pH  =   3.050      Charge balance
+                                       pe  =   2.295      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm,  75°C)  = 525
                           Density (g/cm³)  =   1.00048
                                Volume (L)  =   1.05549
-                        Viscosity (mPa s)  =   0.38726
+                        Viscosity (mPa s)  =   0.38711
                         Activity of water  =   0.978
-                 Ionic strength (mol/kgw)  =   9.254e-04
+                 Ionic strength (mol/kgw)  =   9.224e-04
                        Mass of water (kg)  =   9.954e-01
-                 Total alkalinity (eq/kg)  =   1.216e-09
+                 Total alkalinity (eq/kg)  =   1.217e-09
                        Total CO2 (mol/kg)  =   1.383e+00
                          Temperature (°C)  =  75.00
                            Pressure (atm)  = 356.38
-                  Electrical balance (eq)  =  -1.210e-09
+                  Electrical balance (eq)  =  -1.212e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  84
+                               Iterations  =  86
                                   Total H  = 1.105018e+02
-                                  Total O  = 5.800455e+01
+                                  Total O  = 5.800454e+01
 
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
    Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
-   H+              9.254e-04   8.931e-04    -3.034    -3.049    -0.015      0.00
-   OH-             3.135e-10   3.020e-10    -9.504    -9.520    -0.016     -5.54
+   H+              9.224e-04   8.903e-04    -3.035    -3.050    -0.015      0.00
+   OH-             3.144e-10   3.029e-10    -9.502    -9.519    -0.016     -5.54
    H2O             5.551e+01   9.780e-01     1.744    -0.010     0.000     18.20
-C(-4)         7.616e-24
-   CH4             7.616e-24   7.618e-24   -23.118   -23.118     0.000     39.01
+C(-4)         2.089e-25
+   CH4             2.089e-25   2.090e-25   -24.680   -24.680     0.000     39.01
 C(4)          1.383e+00
    CO2             1.199e+00   1.199e+00     0.079     0.079     0.000     36.47
    (CO2)2          9.152e-02   9.154e-02    -1.038    -1.038     0.000     72.93
-   HCO3-           9.254e-04   8.920e-04    -3.034    -3.050    -0.016     26.16
-   CO3-2           1.212e-10   1.047e-10    -9.916    -9.980    -0.064     -0.79
-H(0)          3.244e-14
-   H2              1.622e-14   1.622e-14   -13.790   -13.790     0.000     28.42
+   HCO3-           9.224e-04   8.892e-04    -3.035    -3.051    -0.016     26.67
+   CO3-2           1.231e-10   1.064e-10    -9.910    -9.973    -0.064     -1.57
+H(0)          1.320e-14
+   H2              6.602e-15   6.603e-15   -14.180   -14.180     0.000     28.42
 O(0)          0.000e+00
-   O2              0.000e+00   0.000e+00   -51.285   -51.285     0.000     32.08
+   O2              0.000e+00   0.000e+00   -50.504   -50.504     0.000     32.08
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(348 K, 356 atm)
 
-  CH4(g)          -19.89    -23.12   -3.22  CH4
+  CH4(g)          -21.46    -24.68   -3.22  CH4
   CO2(g)            2.15      0.08   -2.07  CO2	 Pressure 351.6 atm, phi 0.401
-  H2(g)           -10.50    -13.79   -3.29  H2
+  H2(g)           -10.89    -14.18   -3.29  H2
   H2O(g)           -0.33     -0.01    0.32  H2O	 Pressure   4.8 atm, phi 0.096
-  O2(g)           -48.01    -51.28   -3.27  O2
+  O2(g)           -47.23    -50.50   -3.27  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
 
 Reaction step 22.
 
+WARNING: Numerical method failed, switching to numerical derivatives.
+WARNING: Maximum iterations exceeded, 100
+
+WARNING: Numerical method failed with this set of convergence parameters.
+
+WARNING: Trying smaller step size, pe step size 10, 5 ... 
+
 Using solution 1.	
 Using gas phase 1.	
 Using temperature 3.	
@@ -7556,22 +7552,22 @@ H2O(g)             0.75   5.616e+00  0.085   2.553e-01   2.728e-01   1.752e-02
 
 ----------------------------Description of solution----------------------------
 
-                                       pH  =   3.032      Charge balance
-                                       pe  =   2.336      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  75°C)  = 578
+                                       pH  =   3.034      Charge balance
+                                       pe  =  12.341      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm,  75°C)  = 544
                           Density (g/cm³)  =   1.00298
                                Volume (L)  =   1.05459
-                        Viscosity (mPa s)  =   0.38867
+                        Viscosity (mPa s)  =   0.38850
                         Activity of water  =   0.977
-                 Ionic strength (mol/kgw)  =   9.626e-04
+                 Ionic strength (mol/kgw)  =   9.585e-04
                        Mass of water (kg)  =   9.951e-01
-                 Total alkalinity (eq/kg)  =   1.216e-09
+                 Total alkalinity (eq/kg)  =   1.217e-09
                        Total CO2 (mol/kg)  =   1.431e+00
                          Temperature (°C)  =  75.00
                            Pressure (atm)  = 408.56
-                  Electrical balance (eq)  =  -1.210e-09
+                  Electrical balance (eq)  =  -1.211e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  95
+                               Iterations  = 122 (223 overall)
                                   Total H  = 1.104668e+02
                                   Total O  = 5.808036e+01
 
@@ -7580,30 +7576,30 @@ H2O(g)             0.75   5.616e+00  0.085   2.553e-01   2.728e-01   1.752e-02
                                                Log       Log       Log    mole V
    Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
-   H+              9.626e-04   9.286e-04    -3.017    -3.032    -0.016      0.00
-   OH-             3.153e-10   3.035e-10    -9.501    -9.518    -0.016     -5.68
+   H+              9.585e-04   9.247e-04    -3.018    -3.034    -0.016      0.00
+   OH-             3.166e-10   3.048e-10    -9.500    -9.516    -0.016     -5.68
    H2O             5.551e+01   9.773e-01     1.744    -0.010     0.000     18.16
-C(-4)         1.331e-25
-   CH4             1.331e-25   1.332e-25   -24.876   -24.876     0.000     39.00
+C(-4)         0.000e+00
+   CH4             0.000e+00   0.000e+00  -104.932  -104.932     0.000     39.00
 C(4)          1.431e+00
    CO2             1.235e+00   1.236e+00     0.092     0.092     0.000     36.39
    (CO2)2          9.711e-02   9.713e-02    -1.013    -1.013     0.000     72.77
-   HCO3-           9.626e-04   9.274e-04    -3.017    -3.033    -0.016     26.27
-   CO3-2           1.269e-10   1.093e-10    -9.897    -9.961    -0.065     -0.29
-H(0)          1.131e-14
-   H2              5.657e-15   5.659e-15   -14.247   -14.247     0.000     28.40
-O(0)          0.000e+00
-   O2              0.000e+00   0.000e+00   -50.412   -50.412     0.000     31.97
+   HCO3-           9.585e-04   9.235e-04    -3.018    -3.035    -0.016     26.86
+   CO3-2           1.295e-10   1.116e-10    -9.888    -9.952    -0.065     -1.13
+H(0)          1.096e-34
+   H2              5.478e-35   5.479e-35   -34.261   -34.261     0.000     28.40
+O(0)          8.268e-11
+   O2              4.134e-11   4.135e-11   -10.384   -10.384     0.000     31.97
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(348 K, 409 atm)
 
-  CH4(g)          -21.62    -24.88   -3.25  CH4
+  CH4(g)         -101.68   -104.93   -3.25  CH4
   CO2(g)            2.19      0.09   -2.10  CO2	 Pressure 402.9 atm, phi 0.385
-  H2(g)           -10.94    -14.25   -3.31  H2
+  H2(g)           -30.95    -34.26   -3.31  H2
   H2O(g)           -0.32     -0.01    0.31  H2O	 Pressure   5.6 atm, phi 0.085
-  O2(g)           -47.12    -50.41   -3.30  O2
+  O2(g)            -7.09    -10.38   -3.30  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -7658,54 +7654,54 @@ H2O(g)             0.82   6.552e+00  0.076   2.728e-01   2.893e-01   1.646e-02
 
 ----------------------------Description of solution----------------------------
 
-                                       pH  =   3.013      Charge balance
-                                       pe  =   2.768      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  75°C)  = 602
+                                       pH  =   3.016      Charge balance
+                                       pe  =  12.359      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm,  75°C)  = 567
                           Density (g/cm³)  =   1.00591
                                Volume (L)  =   1.05341
-                        Viscosity (mPa s)  =   0.39037
+                        Viscosity (mPa s)  =   0.39018
                         Activity of water  =   0.977
-                 Ionic strength (mol/kgw)  =   1.006e-03
+                 Ionic strength (mol/kgw)  =   1.001e-03
                        Mass of water (kg)  =   9.948e-01
-                 Total alkalinity (eq/kg)  =   1.216e-09
+                 Total alkalinity (eq/kg)  =   1.218e-09
                        Total CO2 (mol/kg)  =   1.481e+00
                          Temperature (°C)  =  75.00
                            Pressure (atm)  = 471.44
-                  Electrical balance (eq)  =  -1.210e-09
+                  Electrical balance (eq)  =  -1.211e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  = 146 (247 overall)
+                               Iterations  =  35 (136 overall)
                                   Total H  = 1.104339e+02
-                                  Total O  = 5.816399e+01
+                                  Total O  = 5.816398e+01
 
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
    Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
-   H+              1.006e-03   9.702e-04    -2.997    -3.013    -0.016      0.00
-   OH-             3.185e-10   3.065e-10    -9.497    -9.514    -0.017     -5.84
+   H+              1.001e-03   9.647e-04    -3.000    -3.016    -0.016      0.00
+   OH-             3.203e-10   3.082e-10    -9.494    -9.511    -0.017     -5.84
    H2O             5.551e+01   9.766e-01     1.744    -0.010     0.000     18.11
-C(-4)         6.275e-29
-   CH4             6.275e-29   6.276e-29   -28.202   -28.202     0.000     38.98
+C(-4)         0.000e+00
+   CH4             0.000e+00   0.000e+00  -104.948  -104.948     0.000     38.98
 C(4)          1.481e+00
    CO2             1.274e+00   1.274e+00     0.105     0.105     0.000     36.29
    (CO2)2          1.032e-01   1.033e-01    -0.986    -0.986     0.000     72.58
-   HCO3-           1.006e-03   9.689e-04    -2.997    -3.014    -0.016     26.40
-   CO3-2           1.339e-10   1.150e-10    -9.873    -9.939    -0.066      0.29
-H(0)          1.588e-15
-   H2              7.938e-16   7.940e-16   -15.100   -15.100     0.000     28.38
-O(0)          0.000e+00
-   O2              0.000e+00   0.000e+00   -48.756   -48.756     0.000     31.83
+   HCO3-           1.001e-03   9.634e-04    -3.000    -3.016    -0.016     27.09
+   CO3-2           1.374e-10   1.181e-10    -9.862    -9.928    -0.066     -0.62
+H(0)          1.034e-34
+   H2              5.169e-35   5.170e-35   -34.287   -34.286     0.000     28.38
+O(0)          8.270e-11
+   O2              4.135e-11   4.136e-11   -10.384   -10.383     0.000     31.83
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(348 K, 471 atm)
 
-  CH4(g)          -24.91    -28.20   -3.29  CH4
+  CH4(g)         -101.66   -104.95   -3.29  CH4
   CO2(g)            2.24      0.11   -2.13  CO2	 Pressure 464.9 atm, phi 0.372
-  H2(g)           -11.76    -15.10   -3.34  H2
+  H2(g)           -30.95    -34.29   -3.34  H2
   H2O(g)           -0.30     -0.01    0.29  H2O	 Pressure   6.6 atm, phi 0.076
-  O2(g)           -45.43    -48.76   -3.33  O2
+  O2(g)            -7.06    -10.38   -3.33  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -7760,54 +7756,54 @@ H2O(g)             0.88   7.646e+00  0.068   2.893e-01   3.042e-01   1.496e-02
 
 ----------------------------Description of solution----------------------------
 
-                                       pH  =   2.992      Charge balance
-                                       pe  =  12.662      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  75°C)  = 630
+                                       pH  =   2.995      Charge balance
+                                       pe  =  12.378      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm,  75°C)  = 593
                           Density (g/cm³)  =   1.00936
                                Volume (L)  =   1.05188
-                        Viscosity (mPa s)  =   0.39243
+                        Viscosity (mPa s)  =   0.39221
                         Activity of water  =   0.976
-                 Ionic strength (mol/kgw)  =   1.058e-03
+                 Ionic strength (mol/kgw)  =   1.050e-03
                        Mass of water (kg)  =   9.945e-01
-                 Total alkalinity (eq/kg)  =   1.216e-09
+                 Total alkalinity (eq/kg)  =   1.218e-09
                        Total CO2 (mol/kg)  =   1.535e+00
                          Temperature (°C)  =  75.00
                            Pressure (atm)  = 547.25
-                  Electrical balance (eq)  =  -1.209e-09
+                  Electrical balance (eq)  =  -1.211e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  = 101 (202 overall)
+                               Iterations  =  36 (137 overall)
                                   Total H  = 1.104039e+02
-                                  Total O  = 5.825587e+01
+                                  Total O  = 5.825586e+01
 
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
    Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
-   H+              1.058e-03   1.019e-03    -2.975    -2.992    -0.016      0.00
-   OH-             3.238e-10   3.113e-10    -9.490    -9.507    -0.017     -6.01
+   H+              1.050e-03   1.012e-03    -2.979    -2.995    -0.016      0.00
+   OH-             3.262e-10   3.137e-10    -9.486    -9.504    -0.017     -6.01
    H2O             5.551e+01   9.757e-01     1.744    -0.011     0.000     18.05
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -107.213  -107.213     0.000     38.96
+   CH4             0.000e+00   0.000e+00  -104.969  -104.969     0.000     38.96
 C(4)          1.535e+00
    CO2             1.314e+00   1.315e+00     0.119     0.119     0.000     36.18
    (CO2)2          1.099e-01   1.100e-01    -0.959    -0.959     0.000     72.36
-   HCO3-           1.058e-03   1.018e-03    -2.975    -2.992    -0.017     26.54
-   CO3-2           1.425e-10   1.221e-10    -9.846    -9.913    -0.067      0.96
-H(0)          2.649e-35
-   H2              1.325e-35   1.325e-35   -34.878   -34.878     0.000     28.36
-O(0)          1.096e-09
-   O2              5.480e-10   5.482e-10    -9.261    -9.261     0.000     31.68
+   HCO3-           1.050e-03   1.010e-03    -2.979    -2.996    -0.017     27.35
+   CO3-2           1.474e-10   1.263e-10    -9.832    -9.899    -0.067     -0.02
+H(0)          9.645e-35
+   H2              4.822e-35   4.824e-35   -34.317   -34.317     0.000     28.36
+O(0)          8.270e-11
+   O2              4.135e-11   4.136e-11   -10.383   -10.383     0.000     31.68
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(348 K, 547 atm)
 
-  CH4(g)         -103.88   -107.21   -3.34  CH4
+  CH4(g)         -101.63   -104.97   -3.34  CH4
   CO2(g)            2.29      0.12   -2.17  CO2	 Pressure 539.6 atm, phi 0.364
-  H2(g)           -31.51    -34.88   -3.37  H2
+  H2(g)           -30.95    -34.32   -3.37  H2
   H2O(g)           -0.28     -0.01    0.27  H2O	 Pressure   7.6 atm, phi 0.068
-  O2(g)            -5.90     -9.26   -3.36  O2
+  O2(g)            -7.02    -10.38   -3.36  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -7862,54 +7858,54 @@ H2O(g)             0.95   8.913e+00  0.062   3.042e-01   3.172e-01   1.297e-02
 
 ----------------------------Description of solution----------------------------
 
-                                       pH  =   2.967      Charge balance
-                                       pe  =  12.685      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  75°C)  = 662
+                                       pH  =   2.972      Charge balance
+                                       pe  =  12.400      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm,  75°C)  = 624
                           Density (g/cm³)  =   1.01339
                                Volume (L)  =   1.04992
-                        Viscosity (mPa s)  =   0.39492
+                        Viscosity (mPa s)  =   0.39467
                         Activity of water  =   0.975
-                 Ionic strength (mol/kgw)  =   1.120e-03
+                 Ionic strength (mol/kgw)  =   1.108e-03
                        Mass of water (kg)  =   9.943e-01
-                 Total alkalinity (eq/kg)  =   1.216e-09
+                 Total alkalinity (eq/kg)  =   1.218e-09
                        Total CO2 (mol/kg)  =   1.593e+00
                          Temperature (°C)  =  75.00
                            Pressure (atm)  = 638.75
-                  Electrical balance (eq)  =  -1.209e-09
+                  Electrical balance (eq)  =  -1.211e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
                                Iterations  =  36 (137 overall)
                                   Total H  = 1.103780e+02
-                                  Total O  = 5.835631e+01
+                                  Total O  = 5.835630e+01
 
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
    Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
-   H+              1.120e-03   1.078e-03    -2.951    -2.967    -0.017      0.00
-   OH-             3.317e-10   3.186e-10    -9.479    -9.497    -0.018     -6.22
+   H+              1.108e-03   1.067e-03    -2.955    -2.972    -0.016      0.00
+   OH-             3.351e-10   3.220e-10    -9.475    -9.492    -0.017     -6.22
    H2O             5.551e+01   9.749e-01     1.744    -0.011     0.000     17.99
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -107.241  -107.241     0.000     38.94
+   CH4             0.000e+00   0.000e+00  -104.996  -104.996     0.000     38.94
 C(4)          1.593e+00
    CO2             1.357e+00   1.357e+00     0.133     0.133     0.000     36.05
    (CO2)2          1.172e-01   1.173e-01    -0.931    -0.931     0.000     72.11
-   HCO3-           1.120e-03   1.076e-03    -2.951    -2.968    -0.017     26.72
-   CO3-2           1.531e-10   1.307e-10    -9.815    -9.884    -0.069      1.73
-H(0)          2.437e-35
-   H2              1.218e-35   1.219e-35   -34.914   -34.914     0.000     28.33
-O(0)          1.096e-09
-   O2              5.482e-10   5.483e-10    -9.261    -9.261     0.000     31.50
+   HCO3-           1.108e-03   1.065e-03    -2.955    -2.973    -0.017     27.65
+   CO3-2           1.600e-10   1.367e-10    -9.796    -9.864    -0.068      0.66
+H(0)          8.872e-35
+   H2              4.436e-35   4.437e-35   -34.353   -34.353     0.000     28.33
+O(0)          8.272e-11
+   O2              4.136e-11   4.137e-11   -10.383   -10.383     0.000     31.50
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(348 K, 639 atm)
 
-  CH4(g)         -103.85   -107.24   -3.39  CH4
+  CH4(g)         -101.61   -105.00   -3.39  CH4
   CO2(g)            2.36      0.13   -2.22  CO2	 Pressure 629.8 atm, phi 0.360
-  H2(g)           -31.51    -34.91   -3.41  H2
+  H2(g)           -30.95    -34.35   -3.41  H2
   H2O(g)           -0.26     -0.01    0.25  H2O	 Pressure   8.9 atm, phi 0.062
-  O2(g)            -5.86     -9.26   -3.40  O2
+  O2(g)            -6.98    -10.38   -3.40  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -7964,54 +7960,54 @@ H2O(g)             1.02   1.037e+01  0.057   3.172e-01   3.276e-01   1.043e-02
 
 ----------------------------Description of solution----------------------------
 
-                                       pH  =   2.940      Charge balance
-                                       pe  =  12.710      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  75°C)  = 700
+                                       pH  =   2.946      Charge balance
+                                       pe  =  12.424      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm,  75°C)  = 660
                           Density (g/cm³)  =   1.01812
                                Volume (L)  =   1.04745
-                        Viscosity (mPa s)  =   0.39795
+                        Viscosity (mPa s)  =   0.39767
                         Activity of water  =   0.974
-                 Ionic strength (mol/kgw)  =   1.194e-03
+                 Ionic strength (mol/kgw)  =   1.177e-03
                        Mass of water (kg)  =   9.941e-01
-                 Total alkalinity (eq/kg)  =   1.216e-09
+                 Total alkalinity (eq/kg)  =   1.217e-09
                        Total CO2 (mol/kg)  =   1.653e+00
                          Temperature (°C)  =  75.00
                            Pressure (atm)  = 749.41
-                  Electrical balance (eq)  =  -1.209e-09
+                  Electrical balance (eq)  =  -1.210e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  36 (137 overall)
+                               Iterations  =  33 (134 overall)
                                   Total H  = 1.103572e+02
-                                  Total O  = 5.846545e+01
+                                  Total O  = 5.846543e+01
 
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
    Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
-   H+              1.194e-03   1.148e-03    -2.923    -2.940    -0.017      0.00
-   OH-             3.434e-10   3.295e-10    -9.464    -9.482    -0.018     -6.44
+   H+              1.177e-03   1.132e-03    -2.929    -2.946    -0.017      0.00
+   OH-             3.482e-10   3.342e-10    -9.458    -9.476    -0.018     -6.45
    H2O             5.551e+01   9.740e-01     1.744    -0.011     0.000     17.91
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -107.277  -107.277     0.000     38.91
+   CH4             0.000e+00   0.000e+00  -105.032  -105.032     0.000     38.91
 C(4)          1.653e+00
    CO2             1.402e+00   1.402e+00     0.147     0.147     0.000     35.91
    (CO2)2          1.251e-01   1.251e-01    -0.903    -0.903     0.000     71.82
-   HCO3-           1.194e-03   1.147e-03    -2.923    -2.941    -0.018     26.91
-   CO3-2           1.663e-10   1.414e-10    -9.779    -9.849    -0.070      2.61
-H(0)          2.204e-35
-   H2              1.102e-35   1.102e-35   -34.958   -34.958     0.000     28.29
-O(0)          1.097e-09
-   O2              5.483e-10   5.484e-10    -9.261    -9.261     0.000     31.30
+   HCO3-           1.177e-03   1.131e-03    -2.929    -2.947    -0.017     27.99
+   CO3-2           1.762e-10   1.500e-10    -9.754    -9.824    -0.070      1.44
+H(0)          8.024e-35
+   H2              4.012e-35   4.013e-35   -34.397   -34.397     0.000     28.29
+O(0)          8.272e-11
+   O2              4.136e-11   4.137e-11   -10.383   -10.383     0.000     31.30
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(348 K, 749 atm)
 
-  CH4(g)         -103.82   -107.28   -3.46  CH4
+  CH4(g)         -101.58   -105.03   -3.46  CH4
   CO2(g)            2.43      0.15   -2.28  CO2	 Pressure 739.0 atm, phi 0.363
-  H2(g)           -31.50    -34.96   -3.45  H2
+  H2(g)           -30.94    -34.40   -3.45  H2
   H2O(g)           -0.23     -0.01    0.22  H2O	 Pressure  10.4 atm, phi 0.057
-  O2(g)            -5.81     -9.26   -3.45  O2
+  O2(g)            -6.93    -10.38   -3.45  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -8055,7 +8051,7 @@ Total pressure: 883.67      atmospheres          (Peng-Robinson calculation)
                                             ----------------------------------
 Component         log P           P    phi     Initial       Final       Delta
 
-CO2(g)             2.94   8.716e+02  0.375   2.336e+01   2.429e+01   9.375e-01
+CO2(g)             2.94   8.717e+02  0.375   2.336e+01   2.429e+01   9.375e-01
 H2O(g)             1.08   1.202e+01  0.053   3.276e-01   3.349e-01   7.291e-03
 
 -----------------------------Solution composition------------------------------
@@ -8066,54 +8062,54 @@ H2O(g)             1.08   1.202e+01  0.053   3.276e-01   3.349e-01   7.291e-03
 
 ----------------------------Description of solution----------------------------
 
-                                       pH  =   2.909      Charge balance
-                                       pe  =  12.739      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  75°C)  = 746
+                                       pH  =   2.917      Charge balance
+                                       pe  =  12.450      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm,  75°C)  = 704
                           Density (g/cm³)  =   1.02365
                                Volume (L)  =   1.04435
-                        Viscosity (mPa s)  =   0.40166
+                        Viscosity (mPa s)  =   0.40132
                         Activity of water  =   0.973
-                 Ionic strength (mol/kgw)  =   1.284e-03
+                 Ionic strength (mol/kgw)  =   1.259e-03
                        Mass of water (kg)  =   9.939e-01
                  Total alkalinity (eq/kg)  =   1.217e-09
                        Total CO2 (mol/kg)  =   1.716e+00
                          Temperature (°C)  =  75.00
                            Pressure (atm)  = 883.67
-                  Electrical balance (eq)  =  -1.209e-09
+                  Electrical balance (eq)  =  -1.210e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
                                Iterations  =  36 (137 overall)
                                   Total H  = 1.103426e+02
-                                  Total O  = 5.858316e+01
+                                  Total O  = 5.858312e+01
 
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
    Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
-   H+              1.284e-03   1.234e-03    -2.891    -2.909    -0.017      0.00
-   OH-             3.604e-10   3.454e-10    -9.443    -9.462    -0.018     -6.70
+   H+              1.259e-03   1.210e-03    -2.900    -2.917    -0.017      0.00
+   OH-             3.673e-10   3.521e-10    -9.435    -9.453    -0.018     -6.70
    H2O             5.551e+01   9.731e-01     1.744    -0.012     0.000     17.82
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -107.322  -107.322     0.000     38.88
+   CH4             0.000e+00   0.000e+00  -105.078  -105.077     0.000     38.88
 C(4)          1.716e+00
    CO2             1.448e+00   1.448e+00     0.161     0.161     0.000     35.74
    (CO2)2          1.335e-01   1.335e-01    -0.875    -0.875     0.000     71.48
-   HCO3-           1.284e-03   1.232e-03    -2.891    -2.910    -0.018     27.14
-   CO3-2           1.828e-10   1.548e-10    -9.738    -9.810    -0.072      3.61
-H(0)          1.952e-35
-   H2              9.759e-36   9.762e-36   -35.011   -35.010     0.000     28.26
-O(0)          1.097e-09
-   O2              5.483e-10   5.485e-10    -9.261    -9.261     0.000     31.07
+   HCO3-           1.259e-03   1.208e-03    -2.900    -2.918    -0.018     28.38
+   CO3-2           1.974e-10   1.673e-10    -9.705    -9.776    -0.072      2.33
+H(0)          7.106e-35
+   H2              3.553e-35   3.554e-35   -34.449   -34.449     0.000     28.26
+O(0)          8.273e-11
+   O2              4.137e-11   4.138e-11   -10.383   -10.383     0.000     31.07
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(348 K, 884 atm)
 
-  CH4(g)         -103.79   -107.32   -3.53  CH4
-  CO2(g)            2.51      0.16   -2.35  CO2	 Pressure 871.6 atm, phi 0.375
-  H2(g)           -31.50    -35.01   -3.51  H2
+  CH4(g)         -101.54   -105.08   -3.53  CH4
+  CO2(g)            2.51      0.16   -2.35  CO2	 Pressure 871.7 atm, phi 0.375
+  H2(g)           -30.94    -34.45   -3.51  H2
   H2O(g)           -0.20     -0.01    0.18  H2O	 Pressure  12.0 atm, phi 0.053
-  O2(g)            -5.75     -9.26   -3.52  O2
+  O2(g)            -6.87    -10.38   -3.52  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -8168,54 +8164,54 @@ H2O(g)             1.14   1.386e+01  0.051   3.349e-01   3.384e-01   3.493e-03
 
 ----------------------------Description of solution----------------------------
 
-                                       pH  =   2.874      Charge balance
-                                       pe  =  12.772      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  75°C)  = 801
+                                       pH  =   2.885      Charge balance
+                                       pe  =  12.480      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm,  75°C)  = 756
                           Density (g/cm³)  =   1.03011
                                Volume (L)  =   1.04050
-                        Viscosity (mPa s)  =   0.40620
+                        Viscosity (mPa s)  =   0.40581
                         Activity of water  =   0.972
-                 Ionic strength (mol/kgw)  =   1.394e-03
+                 Ionic strength (mol/kgw)  =   1.357e-03
                        Mass of water (kg)  =   9.939e-01
                  Total alkalinity (eq/kg)  =   1.218e-09
                        Total CO2 (mol/kg)  =   1.781e+00
                          Temperature (°C)  =  75.00
                            Pressure (atm)  = 1047.32
-                  Electrical balance (eq)  =  -1.210e-09
+                  Electrical balance (eq)  =  -1.211e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  36 (137 overall)
+                               Iterations  =  34 (135 overall)
                                   Total H  = 1.103356e+02
-                                  Total O  = 5.870894e+01
+                                  Total O  = 5.870889e+01
 
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
    Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
-   H+              1.394e-03   1.338e-03    -2.856    -2.874    -0.018      0.00
-   OH-             3.850e-10   3.684e-10    -9.415    -9.434    -0.019     -6.98
+   H+              1.357e-03   1.303e-03    -2.867    -2.885    -0.018      0.00
+   OH-             3.950e-10   3.783e-10    -9.403    -9.422    -0.019     -6.98
    H2O             5.551e+01   9.721e-01     1.744    -0.012     0.000     17.72
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -107.381  -107.381     0.000     38.84
+   CH4             0.000e+00   0.000e+00  -105.136  -105.136     0.000     38.84
 C(4)          1.781e+00
    CO2             1.495e+00   1.496e+00     0.175     0.175     0.000     35.55
    (CO2)2          1.423e-01   1.424e-01    -0.847    -0.847     0.000     71.10
-   HCO3-           1.394e-03   1.336e-03    -2.856    -2.874    -0.019     27.39
-   CO3-2           2.036e-10   1.715e-10    -9.691    -9.766    -0.075      4.74
-H(0)          1.684e-35
-   H2              8.422e-36   8.424e-36   -35.075   -35.074     0.000     28.21
-O(0)          1.097e-09
-   O2              5.484e-10   5.486e-10    -9.261    -9.261     0.000     30.82
+   HCO3-           1.357e-03   1.301e-03    -2.867    -2.886    -0.018     28.83
+   CO3-2           2.254e-10   1.903e-10    -9.647    -9.721    -0.074      3.34
+H(0)          6.132e-35
+   H2              3.066e-35   3.067e-35   -34.513   -34.513     0.000     28.21
+O(0)          8.274e-11
+   O2              4.137e-11   4.138e-11   -10.383   -10.383     0.000     30.82
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(348 K, 1047 atm)
 
-  CH4(g)         -103.75   -107.38   -3.63  CH4
+  CH4(g)         -101.50   -105.14   -3.63  CH4
   CO2(g)            2.61      0.17   -2.44  CO2	 Pressure 1033.5 atm, phi 0.398
-  H2(g)           -31.49    -35.07   -3.58  H2
+  H2(g)           -30.93    -34.51   -3.58  H2
   H2O(g)           -0.15     -0.01    0.14  H2O	 Pressure  13.9 atm, phi 0.051
-  O2(g)            -5.67     -9.26   -3.59  O2
+  O2(g)            -6.79    -10.38   -3.59  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -8371,11 +8367,11 @@ H2O(g)             0.06   1.139e+00  0.877   3.285e-02   3.984e-02   6.990e-03
 ----------------------------Description of solution----------------------------
 
                                        pH  =   3.544      Charge balance
-                                       pe  =   9.307      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm, 100°C)  = 209
+                                       pe  =   9.305      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm, 100°C)  = 206
                           Density (g/cm³)  =   0.96086
                                Volume (L)  =   1.05014
-                        Viscosity (mPa s)  =   0.28235
+                        Viscosity (mPa s)  =   0.28228
                         Activity of water  =   0.996
                  Ionic strength (mol/kgw)  =   2.920e-04
                        Mass of water (kg)  =   9.993e-01
@@ -8398,26 +8394,26 @@ H2O(g)             0.06   1.139e+00  0.877   3.285e-02   3.984e-02   6.990e-03
    OH-             2.101e-09   2.053e-09    -8.678    -8.688    -0.010     -6.03
    H2O             5.551e+01   9.963e-01     1.744    -0.002     0.000     18.78
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00   -87.998   -87.998     0.000     41.03
+   CH4             0.000e+00   0.000e+00   -87.982   -87.982     0.000     41.03
 C(4)          2.218e-01
    CO2             2.131e-01   2.131e-01    -0.671    -0.671     0.000     38.83
    (CO2)2          4.215e-03   4.215e-03    -2.375    -2.375     0.000     77.65
-   HCO3-           2.920e-04   2.854e-04    -3.535    -3.545    -0.010     24.09
-   CO3-2           7.842e-11   7.157e-11   -10.106   -10.145    -0.040     -7.90
-H(0)          1.512e-29
-   H2              7.558e-30   7.559e-30   -29.122   -29.122     0.000     28.56
-O(0)          3.044e-15
-   O2              1.522e-15   1.522e-15   -14.818   -14.818     0.000     33.82
+   HCO3-           2.920e-04   2.854e-04    -3.535    -3.545    -0.010     23.81
+   CO3-2           7.845e-11   7.159e-11   -10.105   -10.145    -0.040     -8.64
+H(0)          1.525e-29
+   H2              7.627e-30   7.628e-30   -29.118   -29.118     0.000     28.56
+O(0)          2.989e-15
+   O2              1.494e-15   1.494e-15   -14.826   -14.826     0.000     33.82
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(373 K,  23 atm)
 
-  CH4(g)          -84.98    -88.00   -3.02  CH4
+  CH4(g)          -84.96    -87.98   -3.02  CH4
   CO2(g)            1.32     -0.67   -1.99  CO2	 Pressure  22.3 atm, phi 0.939
   H2(g)           -26.01    -29.12   -3.11  H2
   H2O(g)           -0.00     -0.00   -0.00  H2O	 Pressure   1.1 atm, phi 0.877
-  O2(g)           -11.69    -14.82   -3.13  O2
+  O2(g)           -11.70    -14.83   -3.13  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -8466,13 +8462,13 @@ H2O(g)             0.11   1.294e+00  0.779   3.984e-02   4.816e-02   8.320e-03
 ----------------------------Description of solution----------------------------
 
                                        pH  =   3.416      Charge balance
-                                       pe  =   1.885      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm, 100°C)  = 281
+                                       pe  =   2.060      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm, 100°C)  = 273
                           Density (g/cm³)  =   0.96303
                                Volume (L)  =   1.05598
-                        Viscosity (mPa s)  =   0.28297
+                        Viscosity (mPa s)  =   0.28288
                         Activity of water  =   0.993
-                 Ionic strength (mol/kgw)  =   3.940e-04
+                 Ionic strength (mol/kgw)  =   3.941e-04
                        Mass of water (kg)  =   9.991e-01
                  Total alkalinity (eq/kg)  =   1.217e-09
                        Total CO2 (mol/kg)  =   4.049e-01
@@ -8480,7 +8476,7 @@ H2O(g)             0.11   1.294e+00  0.779   3.984e-02   4.816e-02   8.320e-03
                            Pressure (atm)  = 44.15
                   Electrical balance (eq)  =  -1.216e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  34
+                               Iterations  =  33
                                   Total H  = 1.109161e+02
                                   Total O  = 5.626718e+01
 
@@ -8489,30 +8485,30 @@ H2O(g)             0.11   1.294e+00  0.779   3.984e-02   4.816e-02   8.320e-03
                                                Log       Log       Log    mole V
    Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
-   H+              3.940e-04   3.840e-04    -3.404    -3.416    -0.011      0.00
-   OH-             1.590e-09   1.548e-09    -8.799    -8.810    -0.012     -6.11
+   H+              3.941e-04   3.841e-04    -3.404    -3.416    -0.011      0.00
+   OH-             1.589e-09   1.547e-09    -8.799    -8.810    -0.012     -6.11
    H2O             5.551e+01   9.933e-01     1.744    -0.003     0.000     18.76
-C(-4)         4.444e-28
-   CH4             4.444e-28   4.444e-28   -27.352   -27.352     0.000     41.01
+C(-4)         1.776e-29
+   CH4             1.776e-29   1.776e-29   -28.751   -28.751     0.000     41.01
 C(4)          4.049e-01
    CO2             3.780e-01   3.780e-01    -0.423    -0.422     0.000     38.77
    (CO2)2          1.326e-02   1.326e-02    -1.877    -1.877     0.000     77.53
-   HCO3-           3.940e-04   3.838e-04    -3.404    -3.416    -0.011     24.18
-   CO3-2           8.124e-11   7.310e-11   -10.090   -10.136    -0.046     -7.58
-H(0)          1.872e-14
-   H2              9.362e-15   9.363e-15   -14.029   -14.029     0.000     28.55
+   HCO3-           3.941e-04   3.838e-04    -3.404    -3.416    -0.011     23.93
+   CO3-2           8.130e-11   7.316e-11   -10.090   -10.136    -0.046     -8.35
+H(0)          8.372e-15
+   H2              4.186e-15   4.186e-15   -14.378   -14.378     0.000     28.55
 O(0)          0.000e+00
-   O2              0.000e+00   0.000e+00   -45.022   -45.022     0.000     33.76
+   O2              0.000e+00   0.000e+00   -44.323   -44.323     0.000     33.76
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(373 K,  44 atm)
 
-  CH4(g)          -24.32    -27.35   -3.03  CH4
+  CH4(g)          -25.72    -28.75   -3.03  CH4
   CO2(g)            1.58     -0.42   -2.00  CO2	 Pressure  42.9 atm, phi 0.888
-  H2(g)           -10.91    -14.03   -3.12  H2
+  H2(g)           -11.26    -14.38   -3.12  H2
   H2O(g)            0.00     -0.00   -0.01  H2O	 Pressure   1.3 atm, phi 0.779
-  O2(g)           -41.89    -45.02   -3.14  O2
+  O2(g)           -41.19    -44.32   -3.14  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -8561,21 +8557,21 @@ H2O(g)             0.17   1.465e+00  0.695   4.816e-02   5.795e-02   9.787e-03
 ----------------------------Description of solution----------------------------
 
                                        pH  =   3.348      Charge balance
-                                       pe  =   1.949      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm, 100°C)  = 328
+                                       pe  =   9.623      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm, 100°C)  = 316
                           Density (g/cm³)  =   0.96489
                                Volume (L)  =   1.06054
-                        Viscosity (mPa s)  =   0.28353
+                        Viscosity (mPa s)  =   0.28342
                         Activity of water  =   0.991
-                 Ionic strength (mol/kgw)  =   4.609e-04
+                 Ionic strength (mol/kgw)  =   4.610e-04
                        Mass of water (kg)  =   9.989e-01
-                 Total alkalinity (eq/kg)  =   1.217e-09
+                 Total alkalinity (eq/kg)  =   1.218e-09
                        Total CO2 (mol/kg)  =   5.538e-01
                          Temperature (°C)  = 100.00
                            Pressure (atm)  = 63.31
                   Electrical balance (eq)  =  -1.216e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  28
+                               Iterations  =  31
                                   Total H  = 1.108965e+02
                                   Total O  = 5.655464e+01
 
@@ -8584,30 +8580,30 @@ H2O(g)             0.17   1.465e+00  0.695   4.816e-02   5.795e-02   9.787e-03
                                                Log       Log       Log    mole V
    Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
-   H+              4.609e-04   4.483e-04    -3.336    -3.348    -0.012      0.00
-   OH-             1.383e-09   1.343e-09    -8.859    -8.872    -0.013     -6.19
+   H+              4.610e-04   4.484e-04    -3.336    -3.348    -0.012      0.00
+   OH-             1.382e-09   1.343e-09    -8.859    -8.872    -0.013     -6.19
    H2O             5.551e+01   9.910e-01     1.744    -0.004     0.000     18.74
-C(-4)         6.246e-28
-   CH4             6.246e-28   6.246e-28   -27.204   -27.204     0.000     40.98
+C(-4)         0.000e+00
+   CH4             0.000e+00   0.000e+00   -88.598   -88.598     0.000     40.98
 C(4)          5.538e-01
    CO2             5.058e-01   5.059e-01    -0.296    -0.296     0.000     38.71
    (CO2)2          2.375e-02   2.375e-02    -1.624    -1.624     0.000     77.42
-   HCO3-           4.609e-04   4.480e-04    -3.336    -3.349    -0.012     24.25
-   CO3-2           8.350e-11   7.453e-11   -10.078   -10.128    -0.049     -7.29
-H(0)          1.871e-14
-   H2              9.357e-15   9.358e-15   -14.029   -14.029     0.000     28.54
-O(0)          0.000e+00
-   O2              0.000e+00   0.000e+00   -45.038   -45.038     0.000     33.69
+   HCO3-           4.610e-04   4.481e-04    -3.336    -3.349    -0.012     24.05
+   CO3-2           8.360e-11   7.462e-11   -10.078   -10.127    -0.049     -8.10
+H(0)          8.388e-30
+   H2              4.194e-30   4.195e-30   -29.377   -29.377     0.000     28.54
+O(0)          9.122e-15
+   O2              4.561e-15   4.562e-15   -14.341   -14.341     0.000     33.69
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(373 K,  63 atm)
 
-  CH4(g)          -24.16    -27.20   -3.04  CH4
+  CH4(g)          -85.56    -88.60   -3.04  CH4
   CO2(g)            1.72     -0.30   -2.01  CO2	 Pressure  61.8 atm, phi 0.844
-  H2(g)           -10.90    -14.03   -3.13  H2
+  H2(g)           -26.25    -29.38   -3.13  H2
   H2O(g)            0.01     -0.00   -0.01  H2O	 Pressure   1.5 atm, phi 0.695
-  O2(g)           -41.89    -45.04   -3.14  O2
+  O2(g)           -11.20    -14.34   -3.14  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -8656,21 +8652,21 @@ H2O(g)             0.22   1.653e+00  0.621   5.795e-02   6.931e-02   1.136e-02
 ----------------------------Description of solution----------------------------
 
                                        pH  =   3.306      Charge balance
-                                       pe  =   2.091      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm, 100°C)  = 362
+                                       pe  =   9.528      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm, 100°C)  = 346
                           Density (g/cm³)  =   0.96649
                                Volume (L)  =   1.06404
-                        Viscosity (mPa s)  =   0.28404
+                        Viscosity (mPa s)  =   0.28391
                         Activity of water  =   0.989
-                 Ionic strength (mol/kgw)  =   5.092e-04
+                 Ionic strength (mol/kgw)  =   5.093e-04
                        Mass of water (kg)  =   9.987e-01
-                 Total alkalinity (eq/kg)  =   1.217e-09
+                 Total alkalinity (eq/kg)  =   1.218e-09
                        Total CO2 (mol/kg)  =   6.740e-01
                          Temperature (°C)  = 100.00
                            Pressure (atm)  = 81.00
                   Electrical balance (eq)  =  -1.216e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  26
+                               Iterations  =  27
                                   Total H  = 1.108738e+02
                                   Total O  = 5.678324e+01
 
@@ -8679,30 +8675,30 @@ H2O(g)             0.22   1.653e+00  0.621   5.795e-02   6.931e-02   1.136e-02
                                                Log       Log       Log    mole V
    Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
-   H+              5.092e-04   4.947e-04    -3.293    -3.306    -0.013      0.00
+   H+              5.093e-04   4.948e-04    -3.293    -3.306    -0.013      0.00
    OH-             1.271e-09   1.233e-09    -8.896    -8.909    -0.013     -6.27
    H2O             5.551e+01   9.891e-01     1.744    -0.005     0.000     18.72
-C(-4)         1.164e-28
-   CH4             1.164e-28   1.164e-28   -27.934   -27.934     0.000     40.96
+C(-4)         0.000e+00
+   CH4             0.000e+00   0.000e+00   -87.422   -87.422     0.000     40.96
 C(4)          6.740e-01
    CO2             6.055e-01   6.055e-01    -0.218    -0.218     0.000     38.66
    (CO2)2          3.402e-02   3.403e-02    -1.468    -1.468     0.000     77.32
-   HCO3-           5.092e-04   4.943e-04    -3.293    -3.306    -0.013     24.32
-   CO3-2           8.545e-11   7.586e-11   -10.068   -10.120    -0.052     -7.04
-H(0)          1.162e-14
-   H2              5.810e-15   5.811e-15   -14.236   -14.236     0.000     28.53
-O(0)          0.000e+00
-   O2              0.000e+00   0.000e+00   -44.639   -44.639     0.000     33.64
+   HCO3-           5.093e-04   4.944e-04    -3.293    -3.306    -0.013     24.15
+   CO3-2           8.560e-11   7.599e-11   -10.068   -10.119    -0.052     -7.87
+H(0)          1.560e-29
+   H2              7.802e-30   7.803e-30   -29.108   -29.108     0.000     28.53
+O(0)          2.547e-15
+   O2              1.274e-15   1.274e-15   -14.895   -14.895     0.000     33.64
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(373 K,  81 atm)
 
-  CH4(g)          -24.88    -27.93   -3.05  CH4
+  CH4(g)          -84.37    -87.42   -3.05  CH4
   CO2(g)            1.81     -0.22   -2.02  CO2	 Pressure  79.3 atm, phi 0.805
-  H2(g)           -11.10    -14.24   -3.13  H2
+  H2(g)           -25.97    -29.11   -3.13  H2
   H2O(g)            0.01     -0.00   -0.02  H2O	 Pressure   1.7 atm, phi 0.621
-  O2(g)           -41.49    -44.64   -3.15  O2
+  O2(g)           -11.74    -14.89   -3.15  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -8751,21 +8747,21 @@ H2O(g)             0.27   1.859e+00  0.557   6.931e-02   8.231e-02   1.301e-02
 ----------------------------Description of solution----------------------------
 
                                        pH  =   3.276      Charge balance
-                                       pe  =   2.195      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm, 100°C)  = 387
+                                       pe  =   2.016      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm, 100°C)  = 369
                           Density (g/cm³)  =   0.96788
                                Volume (L)  =   1.06668
-                        Viscosity (mPa s)  =   0.28451
+                        Viscosity (mPa s)  =   0.28436
                         Activity of water  =   0.988
-                 Ionic strength (mol/kgw)  =   5.461e-04
+                 Ionic strength (mol/kgw)  =   5.462e-04
                        Mass of water (kg)  =   9.985e-01
-                 Total alkalinity (eq/kg)  =   1.217e-09
+                 Total alkalinity (eq/kg)  =   1.218e-09
                        Total CO2 (mol/kg)  =   7.714e-01
                          Temperature (°C)  = 100.00
                            Pressure (atm)  = 97.41
-                  Electrical balance (eq)  =  -1.215e-09
+                  Electrical balance (eq)  =  -1.216e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  25
+                               Iterations  =  31
                                   Total H  = 1.108478e+02
                                   Total O  = 5.696443e+01
 
@@ -8774,30 +8770,30 @@ H2O(g)             0.27   1.859e+00  0.557   6.931e-02   8.231e-02   1.301e-02
                                                Log       Log       Log    mole V
    Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
-   H+              5.461e-04   5.300e-04    -3.263    -3.276    -0.013      0.00
+   H+              5.462e-04   5.301e-04    -3.263    -3.276    -0.013      0.00
    OH-             1.202e-09   1.165e-09    -8.920    -8.934    -0.014     -6.33
    H2O             5.551e+01   9.876e-01     1.744    -0.005     0.000     18.71
-C(-4)         3.337e-29
-   CH4             3.337e-29   3.338e-29   -28.477   -28.477     0.000     40.94
+C(-4)         8.959e-28
+   CH4             8.959e-28   8.960e-28   -27.048   -27.048     0.000     40.94
 C(4)          7.714e-01
    CO2             6.840e-01   6.841e-01    -0.165    -0.165     0.000     38.62
    (CO2)2          4.343e-02   4.343e-02    -1.362    -1.362     0.000     77.23
-   HCO3-           5.461e-04   5.295e-04    -3.263    -3.276    -0.013     24.38
-   CO3-2           8.718e-11   7.710e-11   -10.060   -10.113    -0.053     -6.80
-H(0)          8.159e-15
-   H2              4.079e-15   4.080e-15   -14.389   -14.389     0.000     28.52
+   HCO3-           5.462e-04   5.296e-04    -3.263    -3.276    -0.013     24.24
+   CO3-2           8.739e-11   7.727e-11   -10.059   -10.112    -0.053     -7.66
+H(0)          1.857e-14
+   H2              9.286e-15   9.287e-15   -14.032   -14.032     0.000     28.52
 O(0)          0.000e+00
-   O2              0.000e+00   0.000e+00   -44.345   -44.345     0.000     33.58
+   O2              0.000e+00   0.000e+00   -45.060   -45.060     0.000     33.58
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(373 K,  97 atm)
 
-  CH4(g)          -25.42    -28.48   -3.06  CH4
+  CH4(g)          -23.99    -27.05   -3.06  CH4
   CO2(g)            1.87     -0.16   -2.03  CO2	 Pressure  95.5 atm, phi 0.771
-  H2(g)           -11.25    -14.39   -3.14  H2
+  H2(g)           -10.89    -14.03   -3.14  H2
   H2O(g)            0.02     -0.01   -0.02  H2O	 Pressure   1.9 atm, phi 0.557
-  O2(g)           -41.18    -44.35   -3.16  O2
+  O2(g)           -41.90    -45.06   -3.16  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -8846,53 +8842,53 @@ H2O(g)             0.32   2.085e+00  0.501   8.231e-02   9.701e-02   1.470e-02
 ----------------------------Description of solution----------------------------
 
                                        pH  =   3.253      Charge balance
-                                       pe  =   2.035      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm, 100°C)  = 408
+                                       pe  =   1.941      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm, 100°C)  = 386
                           Density (g/cm³)  =   0.96910
                                Volume (L)  =   1.06867
-                        Viscosity (mPa s)  =   0.28494
+                        Viscosity (mPa s)  =   0.28479
                         Activity of water  =   0.986
-                 Ionic strength (mol/kgw)  =   5.754e-04
+                 Ionic strength (mol/kgw)  =   5.755e-04
                        Mass of water (kg)  =   9.982e-01
-                 Total alkalinity (eq/kg)  =   1.217e-09
+                 Total alkalinity (eq/kg)  =   1.218e-09
                        Total CO2 (mol/kg)  =   8.512e-01
                          Temperature (°C)  = 100.00
                            Pressure (atm)  = 112.79
-                  Electrical balance (eq)  =  -1.215e-09
+                  Electrical balance (eq)  =  -1.216e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
                                Iterations  =  24
                                   Total H  = 1.108184e+02
-                                  Total O  = 5.710869e+01
+                                  Total O  = 5.710870e+01
 
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
    Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
-   H+              5.754e-04   5.580e-04    -3.240    -3.253    -0.013      0.00
+   H+              5.755e-04   5.581e-04    -3.240    -3.253    -0.013      0.00
    OH-             1.155e-09   1.119e-09    -8.937    -8.951    -0.014     -6.40
    H2O             5.551e+01   9.864e-01     1.744    -0.006     0.000     18.70
-C(-4)         1.028e-27
-   CH4             1.028e-27   1.028e-27   -26.988   -26.988     0.000     40.93
+C(-4)         5.827e-27
+   CH4             5.827e-27   5.827e-27   -26.235   -26.235     0.000     40.93
 C(4)          8.512e-01
    CO2             7.471e-01   7.471e-01    -0.127    -0.127     0.000     38.57
    (CO2)2          5.180e-02   5.181e-02    -1.286    -1.286     0.000     77.15
-   HCO3-           5.754e-04   5.575e-04    -3.240    -3.254    -0.014     24.43
-   CO3-2           8.877e-11   7.826e-11   -10.052   -10.106    -0.055     -6.59
-H(0)          1.862e-14
-   H2              9.308e-15   9.309e-15   -14.031   -14.031     0.000     28.52
+   HCO3-           5.755e-04   5.576e-04    -3.240    -3.254    -0.014     24.33
+   CO3-2           8.902e-11   7.849e-11   -10.050   -10.105    -0.055     -7.47
+H(0)          2.872e-14
+   H2              1.436e-14   1.436e-14   -13.843   -13.843     0.000     28.52
 O(0)          0.000e+00
-   O2              0.000e+00   0.000e+00   -45.075   -45.075     0.000     33.54
+   O2              0.000e+00   0.000e+00   -45.451   -45.451     0.000     33.54
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(373 K, 113 atm)
 
-  CH4(g)          -23.92    -26.99   -3.07  CH4
+  CH4(g)          -23.17    -26.23   -3.07  CH4
   CO2(g)            1.91     -0.13   -2.04  CO2	 Pressure 110.7 atm, phi 0.741
-  H2(g)           -10.89    -14.03   -3.15  H2
+  H2(g)           -10.70    -13.84   -3.15  H2
   H2O(g)            0.02     -0.01   -0.02  H2O	 Pressure   2.1 atm, phi 0.501
-  O2(g)           -41.91    -45.07   -3.17  O2
+  O2(g)           -42.28    -45.45   -3.17  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -8941,21 +8937,21 @@ H2O(g)             0.37   2.333e+00  0.451   9.701e-02   1.134e-01   1.641e-02
 ----------------------------Description of solution----------------------------
 
                                        pH  =   3.236      Charge balance
-                                       pe  =   2.091      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm, 100°C)  = 424
+                                       pe  =   1.889      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm, 100°C)  = 400
                           Density (g/cm³)  =   0.97021
                                Volume (L)  =   1.07015
-                        Viscosity (mPa s)  =   0.28535
+                        Viscosity (mPa s)  =   0.28519
                         Activity of water  =   0.985
-                 Ionic strength (mol/kgw)  =   5.996e-04
+                 Ionic strength (mol/kgw)  =   5.997e-04
                        Mass of water (kg)  =   9.979e-01
-                 Total alkalinity (eq/kg)  =   1.218e-09
+                 Total alkalinity (eq/kg)  =   1.219e-09
                        Total CO2 (mol/kg)  =   9.180e-01
                          Temperature (°C)  = 100.00
                            Pressure (atm)  = 127.46
-                  Electrical balance (eq)  =  -1.215e-09
+                  Electrical balance (eq)  =  -1.216e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  23
+                               Iterations  =  24
                                   Total H  = 1.107856e+02
                                   Total O  = 5.722497e+01
 
@@ -8964,30 +8960,30 @@ H2O(g)             0.37   2.333e+00  0.451   9.701e-02   1.134e-01   1.641e-02
                                                Log       Log       Log    mole V
    Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
-   H+              5.996e-04   5.812e-04    -3.222    -3.236    -0.014      0.00
-   OH-             1.123e-09   1.087e-09    -8.950    -8.964    -0.014     -6.46
+   H+              5.997e-04   5.813e-04    -3.222    -3.236    -0.014      0.00
+   OH-             1.122e-09   1.086e-09    -8.950    -8.964    -0.014     -6.46
    H2O             5.551e+01   9.854e-01     1.744    -0.006     0.000     18.68
-C(-4)         5.296e-28
-   CH4             5.296e-28   5.297e-28   -27.276   -27.276     0.000     40.91
+C(-4)         2.189e-26
+   CH4             2.189e-26   2.190e-26   -25.660   -25.660     0.000     40.91
 C(4)          9.180e-01
    CO2             7.989e-01   7.990e-01    -0.098    -0.097     0.000     38.53
    (CO2)2          5.924e-02   5.925e-02    -1.227    -1.227     0.000     77.07
-   HCO3-           5.996e-04   5.807e-04    -3.222    -3.236    -0.014     24.48
-   CO3-2           9.025e-11   7.938e-11   -10.045   -10.100    -0.056     -6.38
-H(0)          1.536e-14
-   H2              7.682e-15   7.683e-15   -14.115   -14.114     0.000     28.51
+   HCO3-           5.997e-04   5.807e-04    -3.222    -3.236    -0.014     24.41
+   CO3-2           9.057e-11   7.966e-11   -10.043   -10.099    -0.056     -7.29
+H(0)          3.896e-14
+   H2              1.948e-14   1.948e-14   -13.710   -13.710     0.000     28.51
 O(0)          0.000e+00
-   O2              0.000e+00   0.000e+00   -44.920   -44.920     0.000     33.49
+   O2              0.000e+00   0.000e+00   -45.728   -45.728     0.000     33.49
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(373 K, 127 atm)
 
-  CH4(g)          -24.20    -27.28   -3.08  CH4
+  CH4(g)          -22.58    -25.66   -3.08  CH4
   CO2(g)            1.95     -0.10   -2.05  CO2	 Pressure 125.1 atm, phi 0.714
-  H2(g)           -10.96    -14.11   -3.15  H2
+  H2(g)           -10.56    -13.71   -3.15  H2
   H2O(g)            0.02     -0.01   -0.03  H2O	 Pressure   2.3 atm, phi 0.451
-  O2(g)           -41.75    -44.92   -3.17  O2
+  O2(g)           -42.55    -45.73   -3.17  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -9036,21 +9032,21 @@ H2O(g)             0.42   2.605e+00  0.407   1.134e-01   1.315e-01   1.811e-02
 ----------------------------Description of solution----------------------------
 
                                        pH  =   3.221      Charge balance
-                                       pe  =   2.134      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm, 100°C)  = 438
+                                       pe  =   1.824      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm, 100°C)  = 413
                           Density (g/cm³)  =   0.97124
                                Volume (L)  =   1.07126
-                        Viscosity (mPa s)  =   0.28575
+                        Viscosity (mPa s)  =   0.28558
                         Activity of water  =   0.985
-                 Ionic strength (mol/kgw)  =   6.204e-04
+                 Ionic strength (mol/kgw)  =   6.205e-04
                        Mass of water (kg)  =   9.976e-01
-                 Total alkalinity (eq/kg)  =   1.218e-09
+                 Total alkalinity (eq/kg)  =   1.219e-09
                        Total CO2 (mol/kg)  =   9.752e-01
                          Temperature (°C)  = 100.00
                            Pressure (atm)  = 141.77
-                  Electrical balance (eq)  =  -1.215e-09
+                  Electrical balance (eq)  =  -1.216e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  23
+                               Iterations  =  24
                                   Total H  = 1.107494e+02
                                   Total O  = 5.732053e+01
 
@@ -9059,30 +9055,30 @@ H2O(g)             0.42   2.605e+00  0.407   1.134e-01   1.315e-01   1.811e-02
                                                Log       Log       Log    mole V
    Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
-   H+              6.204e-04   6.011e-04    -3.207    -3.221    -0.014      0.00
+   H+              6.205e-04   6.012e-04    -3.207    -3.221    -0.014      0.00
    OH-             1.098e-09   1.062e-09    -8.959    -8.974    -0.014     -6.51
    H2O             5.551e+01   9.845e-01     1.744    -0.007     0.000     18.67
-C(-4)         3.275e-28
-   CH4             3.275e-28   3.275e-28   -27.485   -27.485     0.000     40.89
+C(-4)         9.904e-26
+   CH4             9.904e-26   9.905e-26   -25.004   -25.004     0.000     40.89
 C(4)          9.752e-01
    CO2             8.428e-01   8.429e-01    -0.074    -0.074     0.000     38.49
    (CO2)2          6.592e-02   6.593e-02    -1.181    -1.181     0.000     76.99
-   HCO3-           6.204e-04   6.006e-04    -3.207    -3.221    -0.014     24.53
-   CO3-2           9.168e-11   8.048e-11   -10.038   -10.094    -0.057     -6.19
-H(0)          1.332e-14
-   H2              6.661e-15   6.662e-15   -14.176   -14.176     0.000     28.50
+   HCO3-           6.205e-04   6.006e-04    -3.207    -3.221    -0.014     24.49
+   CO3-2           9.206e-11   8.081e-11   -10.036   -10.093    -0.057     -7.11
+H(0)          5.556e-14
+   H2              2.778e-14   2.778e-14   -13.556   -13.556     0.000     28.50
 O(0)          0.000e+00
-   O2              0.000e+00   0.000e+00   -44.807   -44.807     0.000     33.45
+   O2              0.000e+00   0.000e+00   -46.048   -46.048     0.000     33.45
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(373 K, 142 atm)
 
-  CH4(g)          -24.40    -27.48   -3.09  CH4
+  CH4(g)          -21.92    -25.00   -3.09  CH4
   CO2(g)            1.98     -0.07   -2.06  CO2	 Pressure 139.2 atm, phi 0.689
-  H2(g)           -11.02    -14.18   -3.16  H2
+  H2(g)           -10.40    -13.56   -3.16  H2
   H2O(g)            0.03     -0.01   -0.03  H2O	 Pressure   2.6 atm, phi 0.407
-  O2(g)           -41.63    -44.81   -3.18  O2
+  O2(g)           -42.87    -46.05   -3.18  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -9131,19 +9127,19 @@ H2O(g)             0.46   2.906e+00  0.368   1.315e-01   1.513e-01   1.977e-02
 ----------------------------Description of solution----------------------------
 
                                        pH  =   3.208      Charge balance
-                                       pe  =   1.940      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm, 100°C)  = 451
+                                       pe  =   1.845      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm, 100°C)  = 423
                           Density (g/cm³)  =   0.97222
                                Volume (L)  =   1.07208
-                        Viscosity (mPa s)  =   0.28615
+                        Viscosity (mPa s)  =   0.28597
                         Activity of water  =   0.984
-                 Ionic strength (mol/kgw)  =   6.391e-04
+                 Ionic strength (mol/kgw)  =   6.392e-04
                        Mass of water (kg)  =   9.973e-01
-                 Total alkalinity (eq/kg)  =   1.218e-09
+                 Total alkalinity (eq/kg)  =   1.219e-09
                        Total CO2 (mol/kg)  =   1.026e+00
                          Temperature (°C)  = 100.00
                            Pressure (atm)  = 156.12
-                  Electrical balance (eq)  =  -1.215e-09
+                  Electrical balance (eq)  =  -1.216e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
                                Iterations  =  24
                                   Total H  = 1.107098e+02
@@ -9154,30 +9150,30 @@ H2O(g)             0.46   2.906e+00  0.368   1.315e-01   1.513e-01   1.977e-02
                                                Log       Log       Log    mole V
    Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
-   H+              6.391e-04   6.190e-04    -3.194    -3.208    -0.014      0.00
+   H+              6.392e-04   6.190e-04    -3.194    -3.208    -0.014      0.00
    OH-             1.079e-09   1.043e-09    -8.967    -8.982    -0.015     -6.57
    H2O             5.551e+01   9.838e-01     1.744    -0.007     0.000     18.66
-C(-4)         1.514e-26
-   CH4             1.514e-26   1.514e-26   -25.820   -25.820     0.000     40.88
+C(-4)         8.725e-26
+   CH4             8.725e-26   8.726e-26   -25.059   -25.059     0.000     40.88
 C(4)          1.026e+00
    CO2             8.812e-01   8.812e-01    -0.055    -0.055     0.000     38.46
    (CO2)2          7.207e-02   7.208e-02    -1.142    -1.142     0.000     76.91
-   HCO3-           6.391e-04   6.184e-04    -3.194    -3.209    -0.014     24.58
-   CO3-2           9.310e-11   8.159e-11   -10.031   -10.088    -0.057     -5.99
-H(0)          3.404e-14
-   H2              1.702e-14   1.702e-14   -13.769   -13.769     0.000     28.50
+   HCO3-           6.392e-04   6.184e-04    -3.194    -3.209    -0.014     24.57
+   CO3-2           9.355e-11   8.197e-11   -10.029   -10.086    -0.057     -6.94
+H(0)          5.275e-14
+   H2              2.637e-14   2.638e-14   -13.579   -13.579     0.000     28.50
 O(0)          0.000e+00
-   O2              0.000e+00   0.000e+00   -45.634   -45.634     0.000     33.40
+   O2              0.000e+00   0.000e+00   -46.014   -46.014     0.000     33.40
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(373 K, 156 atm)
 
-  CH4(g)          -22.73    -25.82   -3.09  CH4
+  CH4(g)          -21.96    -25.06   -3.09  CH4
   CO2(g)            2.01     -0.05   -2.06  CO2	 Pressure 153.2 atm, phi 0.666
-  H2(g)           -10.61    -13.77   -3.16  H2
+  H2(g)           -10.42    -13.58   -3.16  H2
   H2O(g)            0.03     -0.01   -0.04  H2O	 Pressure   2.9 atm, phi 0.368
-  O2(g)           -42.45    -45.63   -3.19  O2
+  O2(g)           -42.83    -46.01   -3.19  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -9226,15 +9222,15 @@ H2O(g)             0.51   3.242e+00  0.332   1.513e-01   1.727e-01   2.137e-02
 ----------------------------Description of solution----------------------------
 
                                        pH  =   3.197      Charge balance
-                                       pe  =   1.967      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm, 100°C)  = 462
+                                       pe  =   1.796      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm, 100°C)  = 434
                           Density (g/cm³)  =   0.97320
                                Volume (L)  =   1.07268
-                        Viscosity (mPa s)  =   0.28656
+                        Viscosity (mPa s)  =   0.28637
                         Activity of water  =   0.983
                  Ionic strength (mol/kgw)  =   6.566e-04
                        Mass of water (kg)  =   9.969e-01
-                 Total alkalinity (eq/kg)  =   1.218e-09
+                 Total alkalinity (eq/kg)  =   1.219e-09
                        Total CO2 (mol/kg)  =   1.072e+00
                          Temperature (°C)  = 100.00
                            Pressure (atm)  = 170.91
@@ -9252,27 +9248,27 @@ H2O(g)             0.51   3.242e+00  0.332   1.513e-01   1.727e-01   2.137e-02
    H+              6.566e-04   6.356e-04    -3.183    -3.197    -0.014      0.00
    OH-             1.063e-09   1.028e-09    -8.973    -8.988    -0.015     -6.63
    H2O             5.551e+01   9.831e-01     1.744    -0.007     0.000     18.64
-C(-4)         1.176e-26
-   CH4             1.176e-26   1.176e-26   -25.930   -25.930     0.000     40.86
+C(-4)         2.742e-25
+   CH4             2.742e-25   2.743e-25   -24.562   -24.562     0.000     40.86
 C(4)          1.072e+00
    CO2             9.159e-01   9.160e-01    -0.038    -0.038     0.000     38.42
    (CO2)2          7.786e-02   7.787e-02    -1.109    -1.109     0.000     76.83
-   HCO3-           6.566e-04   6.350e-04    -3.183    -3.197    -0.015     24.63
-   CO3-2           9.456e-11   8.273e-11   -10.024   -10.082    -0.058     -5.79
-H(0)          3.136e-14
-   H2              1.568e-14   1.568e-14   -13.805   -13.805     0.000     28.49
+   HCO3-           6.566e-04   6.350e-04    -3.183    -3.197    -0.015     24.65
+   CO3-2           9.508e-11   8.318e-11   -10.022   -10.080    -0.058     -6.76
+H(0)          6.891e-14
+   H2              3.446e-14   3.446e-14   -13.463   -13.463     0.000     28.49
 O(0)          0.000e+00
-   O2              0.000e+00   0.000e+00   -45.574   -45.574     0.000     33.36
+   O2              0.000e+00   0.000e+00   -46.258   -46.258     0.000     33.36
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(373 K, 171 atm)
 
-  CH4(g)          -22.83    -25.93   -3.10  CH4
+  CH4(g)          -21.46    -24.56   -3.10  CH4
   CO2(g)            2.03     -0.04   -2.07  CO2	 Pressure 167.7 atm, phi 0.645
-  H2(g)           -10.64    -13.80   -3.17  H2
+  H2(g)           -10.29    -13.46   -3.17  H2
   H2O(g)            0.03     -0.01   -0.04  H2O	 Pressure   3.2 atm, phi 0.332
-  O2(g)           -42.38    -45.57   -3.20  O2
+  O2(g)           -43.06    -46.26   -3.20  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -9321,21 +9317,21 @@ H2O(g)             0.56   3.618e+00  0.300   1.727e-01   1.955e-01   2.287e-02
 ----------------------------Description of solution----------------------------
 
                                        pH  =   3.186      Charge balance
-                                       pe  =   1.927      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm, 100°C)  = 474
+                                       pe  =   1.849      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm, 100°C)  = 443
                           Density (g/cm³)  =   0.97420
                                Volume (L)  =   1.07311
-                        Viscosity (mPa s)  =   0.28699
+                        Viscosity (mPa s)  =   0.28679
                         Activity of water  =   0.982
-                 Ionic strength (mol/kgw)  =   6.735e-04
+                 Ionic strength (mol/kgw)  =   6.734e-04
                        Mass of water (kg)  =   9.965e-01
-                 Total alkalinity (eq/kg)  =   1.218e-09
+                 Total alkalinity (eq/kg)  =   1.219e-09
                        Total CO2 (mol/kg)  =   1.116e+00
                          Temperature (°C)  = 100.00
                            Pressure (atm)  = 186.59
-                  Electrical balance (eq)  =  -1.214e-09
+                  Electrical balance (eq)  =  -1.215e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  27
+                               Iterations  =  28
                                   Total H  = 1.106214e+02
                                   Total O  = 5.753479e+01
 
@@ -9344,30 +9340,30 @@ H2O(g)             0.56   3.618e+00  0.300   1.727e-01   1.955e-01   2.287e-02
                                                Log       Log       Log    mole V
    Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
-   H+              6.735e-04   6.518e-04    -3.172    -3.186    -0.014      0.00
+   H+              6.734e-04   6.517e-04    -3.172    -3.186    -0.014      0.00
    OH-             1.051e-09   1.015e-09    -8.979    -8.993    -0.015     -6.69
    H2O             5.551e+01   9.824e-01     1.744    -0.008     0.000     18.63
-C(-4)         3.048e-26
-   CH4             3.048e-26   3.049e-26   -25.516   -25.516     0.000     40.84
+C(-4)         1.283e-25
+   CH4             1.283e-25   1.283e-25   -24.892   -24.892     0.000     40.84
 C(4)          1.116e+00
    CO2             9.484e-01   9.485e-01    -0.023    -0.023     0.000     38.38
    (CO2)2          8.348e-02   8.349e-02    -1.078    -1.078     0.000     76.75
-   HCO3-           6.735e-04   6.511e-04    -3.172    -3.186    -0.015     24.69
-   CO3-2           9.609e-11   8.395e-11   -10.017   -10.076    -0.059     -5.58
-H(0)          3.906e-14
-   H2              1.953e-14   1.953e-14   -13.709   -13.709     0.000     28.48
+   HCO3-           6.734e-04   6.511e-04    -3.172    -3.186    -0.015     24.73
+   CO3-2           9.670e-11   8.448e-11   -10.015   -10.073    -0.059     -6.58
+H(0)          5.594e-14
+   H2              2.797e-14   2.798e-14   -13.553   -13.553     0.000     28.48
 O(0)          0.000e+00
-   O2              0.000e+00   0.000e+00   -45.777   -45.777     0.000     33.31
+   O2              0.000e+00   0.000e+00   -46.089   -46.089     0.000     33.31
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(373 K, 187 atm)
 
-  CH4(g)          -22.40    -25.52   -3.11  CH4
+  CH4(g)          -21.78    -24.89   -3.11  CH4
   CO2(g)            2.06     -0.02   -2.08  CO2	 Pressure 183.0 atm, phi 0.624
-  H2(g)           -10.53    -13.71   -3.18  H2
+  H2(g)           -10.38    -13.55   -3.18  H2
   H2O(g)            0.04     -0.01   -0.04  H2O	 Pressure   3.6 atm, phi 0.300
-  O2(g)           -42.57    -45.78   -3.20  O2
+  O2(g)           -42.89    -46.09   -3.20  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -9416,19 +9412,19 @@ H2O(g)             0.61   4.045e+00  0.271   1.955e-01   2.198e-01   2.424e-02
 ----------------------------Description of solution----------------------------
 
                                        pH  =   3.175      Charge balance
-                                       pe  =   2.045      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm, 100°C)  = 485
+                                       pe  =   1.832      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm, 100°C)  = 453
                           Density (g/cm³)  =   0.97525
                                Volume (L)  =   1.07339
-                        Viscosity (mPa s)  =   0.28746
+                        Viscosity (mPa s)  =   0.28725
                         Activity of water  =   0.982
-                 Ionic strength (mol/kgw)  =   6.905e-04
+                 Ionic strength (mol/kgw)  =   6.903e-04
                        Mass of water (kg)  =   9.960e-01
-                 Total alkalinity (eq/kg)  =   1.218e-09
+                 Total alkalinity (eq/kg)  =   1.219e-09
                        Total CO2 (mol/kg)  =   1.158e+00
                          Temperature (°C)  = 100.00
                            Pressure (atm)  = 203.65
-                  Electrical balance (eq)  =  -1.213e-09
+                  Electrical balance (eq)  =  -1.214e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
                                Iterations  =  29
                                   Total H  = 1.105729e+02
@@ -9439,30 +9435,30 @@ H2O(g)             0.61   4.045e+00  0.271   1.955e-01   2.198e-01   2.424e-02
                                                Log       Log       Log    mole V
    Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
-   H+              6.905e-04   6.680e-04    -3.161    -3.175    -0.014      0.00
-   OH-             1.040e-09   1.004e-09    -8.983    -8.998    -0.015     -6.75
+   H+              6.903e-04   6.678e-04    -3.161    -3.175    -0.014      0.00
+   OH-             1.040e-09   1.005e-09    -8.983    -8.998    -0.015     -6.75
    H2O             5.551e+01   9.818e-01     1.744    -0.008     0.000     18.62
-C(-4)         4.229e-27
-   CH4             4.229e-27   4.230e-27   -26.374   -26.374     0.000     40.82
+C(-4)         2.155e-25
+   CH4             2.155e-25   2.156e-25   -24.666   -24.666     0.000     40.82
 C(4)          1.158e+00
    CO2             9.797e-01   9.798e-01    -0.009    -0.009     0.000     38.33
    (CO2)2          8.908e-02   8.909e-02    -1.050    -1.050     0.000     76.66
-   HCO3-           6.905e-04   6.673e-04    -3.161    -3.176    -0.015     24.74
-   CO3-2           9.776e-11   8.528e-11   -10.010   -10.069    -0.059     -5.36
-H(0)          2.340e-14
-   H2              1.170e-14   1.170e-14   -13.932   -13.932     0.000     28.48
+   HCO3-           6.903e-04   6.671e-04    -3.161    -3.176    -0.015     24.82
+   CO3-2           9.847e-11   8.590e-11   -10.007   -10.066    -0.059     -6.38
+H(0)          6.252e-14
+   H2              3.126e-14   3.126e-14   -13.505   -13.505     0.000     28.48
 O(0)          0.000e+00
-   O2              0.000e+00   0.000e+00   -45.345   -45.345     0.000     33.26
+   O2              0.000e+00   0.000e+00   -46.199   -46.199     0.000     33.26
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(373 K, 204 atm)
 
-  CH4(g)          -23.25    -26.37   -3.12  CH4
+  CH4(g)          -21.54    -24.67   -3.12  CH4
   CO2(g)            2.08     -0.01   -2.09  CO2	 Pressure 199.6 atm, phi 0.603
-  H2(g)           -10.75    -13.93   -3.18  H2
+  H2(g)           -10.32    -13.50   -3.18  H2
   H2O(g)            0.04     -0.01   -0.05  H2O	 Pressure   4.0 atm, phi 0.271
-  O2(g)           -42.13    -45.35   -3.21  O2
+  O2(g)           -42.99    -46.20   -3.21  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -9511,21 +9507,21 @@ H2O(g)             0.66   4.530e+00  0.245   2.198e-01   2.452e-01   2.545e-02
 ----------------------------Description of solution----------------------------
 
                                        pH  =   3.165      Charge balance
-                                       pe  =   9.644      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm, 100°C)  = 496
+                                       pe  =   1.850      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm, 100°C)  = 463
                           Density (g/cm³)  =   0.97639
                                Volume (L)  =   1.07355
-                        Viscosity (mPa s)  =   0.28797
+                        Viscosity (mPa s)  =   0.28776
                         Activity of water  =   0.981
-                 Ionic strength (mol/kgw)  =   7.080e-04
+                 Ionic strength (mol/kgw)  =   7.077e-04
                        Mass of water (kg)  =   9.956e-01
-                 Total alkalinity (eq/kg)  =   1.213e-09
+                 Total alkalinity (eq/kg)  =   1.217e-09
                        Total CO2 (mol/kg)  =   1.201e+00
                          Temperature (°C)  = 100.00
                            Pressure (atm)  = 222.60
-                  Electrical balance (eq)  =  -1.208e-09
+                  Electrical balance (eq)  =  -1.211e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  35
+                               Iterations  =  30
                                   Total H  = 1.105220e+02
                                   Total O  = 5.765197e+01
 
@@ -9534,30 +9530,30 @@ H2O(g)             0.66   4.530e+00  0.245   2.198e-01   2.452e-01   2.545e-02
                                                Log       Log       Log    mole V
    Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
-   H+              7.080e-04   6.847e-04    -3.150    -3.165    -0.015      0.00
-   OH-             1.031e-09   9.951e-10    -8.987    -9.002    -0.015     -6.83
+   H+              7.077e-04   6.844e-04    -3.150    -3.165    -0.015      0.00
+   OH-             1.031e-09   9.955e-10    -8.987    -9.002    -0.015     -6.83
    H2O             5.551e+01   9.812e-01     1.744    -0.008     0.000     18.60
-C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00   -87.076   -87.076     0.000     40.80
+C(-4)         1.890e-25
+   CH4             1.890e-25   1.890e-25   -24.724   -24.724     0.000     40.80
 C(4)          1.201e+00
    CO2             1.011e+00   1.011e+00     0.005     0.005     0.000     38.28
    (CO2)2          9.478e-02   9.480e-02    -1.023    -1.023     0.000     76.56
-   HCO3-           7.080e-04   6.840e-04    -3.150    -3.165    -0.015     24.81
-   CO3-2           9.961e-11   8.677e-11   -10.002   -10.062    -0.060     -5.12
-H(0)          1.532e-29
-   H2              7.659e-30   7.661e-30   -29.116   -29.116     0.000     28.47
-O(0)          2.037e-15
-   O2              1.019e-15   1.019e-15   -14.992   -14.992     0.000     33.21
+   HCO3-           7.077e-04   6.837e-04    -3.150    -3.165    -0.015     24.92
+   CO3-2           1.004e-10   8.750e-11    -9.998   -10.058    -0.060     -6.16
+H(0)          5.932e-14
+   H2              2.966e-14   2.967e-14   -13.528   -13.528     0.000     28.47
+O(0)          0.000e+00
+   O2              0.000e+00   0.000e+00   -46.168   -46.168     0.000     33.21
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(373 K, 223 atm)
 
-  CH4(g)          -83.94    -87.08   -3.13  CH4
+  CH4(g)          -21.59    -24.72   -3.13  CH4
   CO2(g)            2.10      0.00   -2.10  CO2	 Pressure 218.1 atm, phi 0.583
-  H2(g)           -25.93    -29.12   -3.19  H2
+  H2(g)           -10.34    -13.53   -3.19  H2
   H2O(g)            0.05     -0.01   -0.05  H2O	 Pressure   4.5 atm, phi 0.245
-  O2(g)           -11.77    -14.99   -3.22  O2
+  O2(g)           -42.95    -46.17   -3.22  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -9605,22 +9601,22 @@ H2O(g)             0.71   5.087e+00  0.221   2.452e-01   2.717e-01   2.646e-02
 
 ----------------------------Description of solution----------------------------
 
-                                       pH  =   3.153      Charge balance
-                                       pe  =   2.372      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm, 100°C)  = 508
+                                       pH  =   3.154      Charge balance
+                                       pe  =   1.840      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm, 100°C)  = 474
                           Density (g/cm³)  =   0.97763
                                Volume (L)  =   1.07359
-                        Viscosity (mPa s)  =   0.28856
+                        Viscosity (mPa s)  =   0.28833
                         Activity of water  =   0.981
-                 Ionic strength (mol/kgw)  =   7.266e-04
+                 Ionic strength (mol/kgw)  =   7.261e-04
                        Mass of water (kg)  =   9.951e-01
-                 Total alkalinity (eq/kg)  =   1.214e-09
+                 Total alkalinity (eq/kg)  =   1.217e-09
                        Total CO2 (mol/kg)  =   1.244e+00
                          Temperature (°C)  = 100.00
                            Pressure (atm)  = 244.02
-                  Electrical balance (eq)  =  -1.208e-09
+                  Electrical balance (eq)  =  -1.211e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  38
+                               Iterations  =  37
                                   Total H  = 1.104690e+02
                                   Total O  = 5.770992e+01
 
@@ -9629,30 +9625,30 @@ H2O(g)             0.71   5.087e+00  0.221   2.452e-01   2.717e-01   2.646e-02
                                                Log       Log       Log    mole V
    Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
-   H+              7.266e-04   7.024e-04    -3.139    -3.153    -0.015      0.00
-   OH-             1.023e-09   9.872e-10    -8.990    -9.006    -0.015     -6.91
+   H+              7.261e-04   7.020e-04    -3.139    -3.154    -0.015      0.00
+   OH-             1.024e-09   9.879e-10    -8.990    -9.005    -0.015     -6.91
    H2O             5.551e+01   9.806e-01     1.744    -0.009     0.000     18.58
-C(-4)         1.564e-29
-   CH4             1.564e-29   1.564e-29   -28.806   -28.806     0.000     40.78
+C(-4)         2.769e-25
+   CH4             2.769e-25   2.769e-25   -24.558   -24.558     0.000     40.78
 C(4)          1.244e+00
    CO2             1.042e+00   1.042e+00     0.018     0.018     0.000     38.23
    (CO2)2          1.007e-01   1.007e-01    -0.997    -0.997     0.000     76.46
-   HCO3-           7.266e-04   7.016e-04    -3.139    -3.154    -0.015     24.88
-   CO3-2           1.017e-10   8.846e-11    -9.993   -10.053    -0.061     -4.84
-H(0)          5.542e-15
-   H2              2.771e-15   2.771e-15   -14.557   -14.557     0.000     28.46
+   HCO3-           7.261e-04   7.012e-04    -3.139    -3.154    -0.015     25.03
+   CO3-2           1.027e-10   8.933e-11    -9.988   -10.049    -0.061     -5.92
+H(0)          6.392e-14
+   H2              3.196e-14   3.197e-14   -13.495   -13.495     0.000     28.46
 O(0)          0.000e+00
-   O2              0.000e+00   0.000e+00   -44.125   -44.125     0.000     33.15
+   O2              0.000e+00   0.000e+00   -46.249   -46.249     0.000     33.15
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(373 K, 244 atm)
 
-  CH4(g)          -25.66    -28.81   -3.14  CH4
+  CH4(g)          -21.41    -24.56   -3.14  CH4
   CO2(g)            2.13      0.02   -2.11  CO2	 Pressure 238.9 atm, phi 0.563
-  H2(g)           -11.36    -14.56   -3.20  H2
+  H2(g)           -10.30    -13.50   -3.20  H2
   H2O(g)            0.05     -0.01   -0.06  H2O	 Pressure   5.1 atm, phi 0.221
-  O2(g)           -40.90    -44.13   -3.23  O2
+  O2(g)           -43.02    -46.25   -3.23  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -9701,21 +9697,21 @@ H2O(g)             0.76   5.727e+00  0.199   2.717e-01   2.989e-01   2.722e-02
 ----------------------------Description of solution----------------------------
 
                                        pH  =   3.142      Charge balance
-                                       pe  =  10.120      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm, 100°C)  = 521
-                          Density (g/cm³)  =   0.97903
+                                       pe  =   1.755      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm, 100°C)  = 485
+                          Density (g/cm³)  =   0.97902
                                Volume (L)  =   1.07352
-                        Viscosity (mPa s)  =   0.28922
+                        Viscosity (mPa s)  =   0.28899
                         Activity of water  =   0.980
-                 Ionic strength (mol/kgw)  =   7.466e-04
+                 Ionic strength (mol/kgw)  =   7.459e-04
                        Mass of water (kg)  =   9.946e-01
-                 Total alkalinity (eq/kg)  =   1.214e-09
+                 Total alkalinity (eq/kg)  =   1.217e-09
                        Total CO2 (mol/kg)  =   1.288e+00
                          Temperature (°C)  = 100.00
                            Pressure (atm)  = 268.56
-                  Electrical balance (eq)  =  -1.208e-09
+                  Electrical balance (eq)  =  -1.211e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  46
+                               Iterations  =  43
                                   Total H  = 1.104146e+02
                                   Total O  = 5.776968e+01
 
@@ -9724,30 +9720,30 @@ H2O(g)             0.76   5.727e+00  0.199   2.717e-01   2.989e-01   2.722e-02
                                                Log       Log       Log    mole V
    Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
-   H+              7.466e-04   7.215e-04    -3.127    -3.142    -0.015      0.00
-   OH-             1.017e-09   9.809e-10    -8.993    -9.008    -0.016     -7.00
+   H+              7.459e-04   7.209e-04    -3.127    -3.142    -0.015      0.00
+   OH-             1.018e-09   9.817e-10    -8.992    -9.008    -0.016     -7.00
    H2O             5.551e+01   9.799e-01     1.744    -0.009     0.000     18.56
-C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00   -90.702   -90.702     0.000     40.75
+C(-4)         1.641e-24
+   CH4             1.641e-24   1.641e-24   -23.785   -23.785     0.000     40.75
 C(4)          1.288e+00
    CO2             1.073e+00   1.074e+00     0.031     0.031     0.000     38.17
    (CO2)2          1.070e-01   1.070e-01    -0.971    -0.971     0.000     76.33
-   HCO3-           7.466e-04   7.207e-04    -3.127    -3.142    -0.015     24.95
-   CO3-2           1.041e-10   9.041e-11    -9.983   -10.044    -0.061     -4.53
-H(0)          1.819e-30
-   H2              9.095e-31   9.097e-31   -30.041   -30.041     0.000     28.45
-O(0)          1.332e-13
-   O2              6.659e-14   6.660e-14   -13.177   -13.177     0.000     33.08
+   HCO3-           7.459e-04   7.201e-04    -3.127    -3.143    -0.015     25.15
+   CO3-2           1.053e-10   9.145e-11    -9.978   -10.039    -0.061     -5.65
+H(0)          9.751e-14
+   H2              4.875e-14   4.876e-14   -13.312   -13.312     0.000     28.45
+O(0)          0.000e+00
+   O2              0.000e+00   0.000e+00   -46.635   -46.635     0.000     33.08
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(373 K, 269 atm)
 
-  CH4(g)          -87.54    -90.70   -3.16  CH4
+  CH4(g)          -20.63    -23.78   -3.16  CH4
   CO2(g)            2.15      0.03   -2.12  CO2	 Pressure 262.8 atm, phi 0.544
-  H2(g)           -26.83    -30.04   -3.21  H2
+  H2(g)           -10.10    -13.31   -3.21  H2
   H2O(g)            0.06     -0.01   -0.07  H2O	 Pressure   5.7 atm, phi 0.199
-  O2(g)            -9.94    -13.18   -3.24  O2
+  O2(g)           -43.39    -46.63   -3.24  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -9795,20 +9791,20 @@ H2O(g)             0.81   6.466e+00  0.179   2.989e-01   3.266e-01   2.770e-02
 
 ----------------------------Description of solution----------------------------
 
-                                       pH  =   3.129      Charge balance
-                                       pe  =  10.141      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm, 100°C)  = 535
+                                       pH  =   3.130      Charge balance
+                                       pe  =   1.795      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm, 100°C)  = 497
                           Density (g/cm³)  =   0.98059
                                Volume (L)  =   1.07333
-                        Viscosity (mPa s)  =   0.28999
+                        Viscosity (mPa s)  =   0.28974
                         Activity of water  =   0.979
-                 Ionic strength (mol/kgw)  =   7.685e-04
+                 Ionic strength (mol/kgw)  =   7.676e-04
                        Mass of water (kg)  =   9.941e-01
-                 Total alkalinity (eq/kg)  =   1.215e-09
+                 Total alkalinity (eq/kg)  =   1.218e-09
                        Total CO2 (mol/kg)  =   1.334e+00
                          Temperature (°C)  = 100.00
                            Pressure (atm)  = 296.94
-                  Electrical balance (eq)  =  -1.208e-09
+                  Electrical balance (eq)  =  -1.210e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
                                Iterations  =  63
                                   Total H  = 1.103592e+02
@@ -9819,30 +9815,30 @@ H2O(g)             0.81   6.466e+00  0.179   2.989e-01   3.266e-01   2.770e-02
                                                Log       Log       Log    mole V
    Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
-   H+              7.685e-04   7.424e-04    -3.114    -3.129    -0.015      0.00
-   OH-             1.012e-09   9.761e-10    -8.995    -9.010    -0.016     -7.10
+   H+              7.676e-04   7.415e-04    -3.115    -3.130    -0.015      0.00
+   OH-             1.013e-09   9.773e-10    -8.994    -9.010    -0.016     -7.10
    H2O             5.551e+01   9.792e-01     1.744    -0.009     0.000     18.54
-C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00   -90.769   -90.769     0.000     40.72
+C(-4)         9.754e-25
+   CH4             9.754e-25   9.756e-25   -24.011   -24.011     0.000     40.72
 C(4)          1.334e+00
    CO2             1.106e+00   1.107e+00     0.044     0.044     0.000     38.10
    (CO2)2          1.136e-01   1.136e-01    -0.945    -0.944     0.000     76.19
-   HCO3-           7.685e-04   7.416e-04    -3.114    -3.130    -0.016     25.04
-   CO3-2           1.069e-10   9.267e-11    -9.971   -10.033    -0.062     -4.18
-H(0)          1.707e-30
-   H2              8.536e-31   8.537e-31   -30.069   -30.069     0.000     28.44
-O(0)          1.439e-13
-   O2              7.193e-14   7.194e-14   -13.143   -13.143     0.000     33.00
+   HCO3-           7.676e-04   7.407e-04    -3.115    -3.130    -0.015     25.29
+   CO3-2           1.084e-10   9.394e-11    -9.965   -10.027    -0.062     -5.34
+H(0)          8.350e-14
+   H2              4.175e-14   4.176e-14   -13.379   -13.379     0.000     28.44
+O(0)          0.000e+00
+   O2              0.000e+00   0.000e+00   -46.522   -46.522     0.000     33.00
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(373 K, 297 atm)
 
-  CH4(g)          -87.59    -90.77   -3.18  CH4
+  CH4(g)          -20.84    -24.01   -3.18  CH4
   CO2(g)            2.18      0.04   -2.14  CO2	 Pressure 290.5 atm, phi 0.525
-  H2(g)           -26.85    -30.07   -3.22  H2
+  H2(g)           -10.16    -13.38   -3.22  H2
   H2O(g)            0.06     -0.01   -0.07  H2O	 Pressure   6.5 atm, phi 0.179
-  O2(g)            -9.89    -13.14   -3.25  O2
+  O2(g)           -43.27    -46.52   -3.25  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -9890,22 +9886,22 @@ H2O(g)             0.86   7.319e+00  0.161   3.266e-01   3.544e-01   2.783e-02
 
 ----------------------------Description of solution----------------------------
 
-                                       pH  =   3.116      Charge balance
-                                       pe  =  10.147      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm, 100°C)  = 550
+                                       pH  =   3.117      Charge balance
+                                       pe  =   1.787      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm, 100°C)  = 511
                           Density (g/cm³)  =   0.98238
                                Volume (L)  =   1.07300
-                        Viscosity (mPa s)  =   0.29088
+                        Viscosity (mPa s)  =   0.29062
                         Activity of water  =   0.979
-                 Ionic strength (mol/kgw)  =   7.929e-04
+                 Ionic strength (mol/kgw)  =   7.916e-04
                        Mass of water (kg)  =   9.936e-01
-                 Total alkalinity (eq/kg)  =   1.215e-09
+                 Total alkalinity (eq/kg)  =   1.218e-09
                        Total CO2 (mol/kg)  =   1.383e+00
                          Temperature (°C)  = 100.00
                            Pressure (atm)  = 329.97
-                  Electrical balance (eq)  =  -1.207e-09
+                  Electrical balance (eq)  =  -1.210e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  69
+                               Iterations  =  70
                                   Total H  = 1.103035e+02
                                   Total O  = 5.790005e+01
 
@@ -9914,30 +9910,30 @@ H2O(g)             0.86   7.319e+00  0.161   3.266e-01   3.544e-01   2.783e-02
                                                Log       Log       Log    mole V
    Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
-   H+              7.929e-04   7.657e-04    -3.101    -3.116    -0.015      0.00
-   OH-             1.010e-09   9.733e-10    -8.996    -9.012    -0.016     -7.21
+   H+              7.916e-04   7.644e-04    -3.101    -3.117    -0.015      0.00
+   OH-             1.011e-09   9.749e-10    -8.995    -9.011    -0.016     -7.21
    H2O             5.551e+01   9.785e-01     1.744    -0.009     0.000     18.51
-C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00   -90.720   -90.720     0.000     40.69
+C(-4)         1.444e-24
+   CH4             1.444e-24   1.444e-24   -23.840   -23.840     0.000     40.69
 C(4)          1.383e+00
    CO2             1.141e+00   1.141e+00     0.057     0.057     0.000     38.02
    (CO2)2          1.208e-01   1.208e-01    -0.918    -0.918     0.000     76.03
-   HCO3-           7.929e-04   7.648e-04    -3.101    -3.116    -0.016     25.15
-   CO3-2           1.102e-10   9.534e-11    -9.958   -10.021    -0.063     -3.79
-H(0)          1.708e-30
-   H2              8.538e-31   8.540e-31   -30.069   -30.069     0.000     28.43
-O(0)          1.357e-13
-   O2              6.785e-14   6.786e-14   -13.168   -13.168     0.000     32.91
+   HCO3-           7.916e-04   7.635e-04    -3.101    -3.117    -0.016     25.46
+   CO3-2           1.120e-10   9.689e-11    -9.951   -10.014    -0.063     -4.98
+H(0)          8.958e-14
+   H2              4.479e-14   4.480e-14   -13.349   -13.349     0.000     28.43
+O(0)          0.000e+00
+   O2              0.000e+00   0.000e+00   -46.608   -46.608     0.000     32.91
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(373 K, 330 atm)
 
-  CH4(g)          -87.53    -90.72   -3.19  CH4
+  CH4(g)          -20.65    -23.84   -3.19  CH4
   CO2(g)            2.21      0.06   -2.16  CO2	 Pressure 322.7 atm, phi 0.507
-  H2(g)           -26.84    -30.07   -3.23  H2
+  H2(g)           -10.12    -13.35   -3.23  H2
   H2O(g)            0.07     -0.01   -0.08  H2O	 Pressure   7.3 atm, phi 0.161
-  O2(g)            -9.90    -13.17   -3.27  O2
+  O2(g)           -43.34    -46.61   -3.27  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -9985,22 +9981,22 @@ H2O(g)             0.92   8.305e+00  0.145   3.544e-01   3.820e-01   2.758e-02
 
 ----------------------------Description of solution----------------------------
 
-                                       pH  =   3.101      Charge balance
-                                       pe  =  10.166      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm, 100°C)  = 567
+                                       pH  =   3.102      Charge balance
+                                       pe  =   1.799      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm, 100°C)  = 526
                           Density (g/cm³)  =   0.98441
                                Volume (L)  =   1.07253
-                        Viscosity (mPa s)  =   0.29192
+                        Viscosity (mPa s)  =   0.29164
                         Activity of water  =   0.978
-                 Ionic strength (mol/kgw)  =   8.203e-04
+                 Ionic strength (mol/kgw)  =   8.184e-04
                        Mass of water (kg)  =   9.931e-01
-                 Total alkalinity (eq/kg)  =   1.216e-09
+                 Total alkalinity (eq/kg)  =   1.218e-09
                        Total CO2 (mol/kg)  =   1.434e+00
                          Temperature (°C)  = 100.00
                            Pressure (atm)  = 368.63
-                  Electrical balance (eq)  =  -1.207e-09
+                  Electrical balance (eq)  =  -1.210e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  76
+                               Iterations  =  77
                                   Total H  = 1.102484e+02
                                   Total O  = 5.797304e+01
 
@@ -10009,30 +10005,30 @@ H2O(g)             0.92   8.305e+00  0.145   3.544e-01   3.820e-01   2.758e-02
                                                Log       Log       Log    mole V
    Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
-   H+              8.203e-04   7.917e-04    -3.086    -3.101    -0.015      0.00
-   OH-             1.010e-09   9.727e-10    -8.996    -9.012    -0.016     -7.34
+   H+              8.184e-04   7.899e-04    -3.087    -3.102    -0.015      0.00
+   OH-             1.012e-09   9.749e-10    -8.995    -9.011    -0.016     -7.34
    H2O             5.551e+01   9.778e-01     1.744    -0.010     0.000     18.48
-C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00   -90.756   -90.756     0.000     40.65
+C(-4)         1.481e-24
+   CH4             1.481e-24   1.481e-24   -23.830   -23.830     0.000     40.65
 C(4)          1.434e+00
    CO2             1.177e+00   1.177e+00     0.071     0.071     0.000     37.92
    (CO2)2          1.285e-01   1.285e-01    -0.891    -0.891     0.000     75.85
-   HCO3-           8.203e-04   7.908e-04    -3.086    -3.102    -0.016     25.26
-   CO3-2           1.140e-10   9.848e-11    -9.943   -10.007    -0.064     -3.33
-H(0)          1.620e-30
-   H2              8.102e-31   8.104e-31   -30.091   -30.091     0.000     28.41
-O(0)          1.409e-13
-   O2              7.044e-14   7.045e-14   -13.152   -13.152     0.000     32.81
+   HCO3-           8.184e-04   7.890e-04    -3.087    -3.103    -0.016     25.64
+   CO3-2           1.163e-10   1.004e-10    -9.935    -9.998    -0.064     -4.58
+H(0)          8.736e-14
+   H2              4.368e-14   4.369e-14   -13.360   -13.360     0.000     28.41
+O(0)          0.000e+00
+   O2              0.000e+00   0.000e+00   -46.615   -46.615     0.000     32.81
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(373 K, 369 atm)
 
-  CH4(g)          -87.54    -90.76   -3.22  CH4
+  CH4(g)          -20.61    -23.83   -3.22  CH4
   CO2(g)            2.25      0.07   -2.18  CO2	 Pressure 360.3 atm, phi 0.491
-  H2(g)           -26.84    -30.09   -3.25  H2
+  H2(g)           -10.11    -13.36   -3.25  H2
   H2O(g)            0.08     -0.01   -0.09  H2O	 Pressure   8.3 atm, phi 0.145
-  O2(g)            -9.87    -13.15   -3.29  O2
+  O2(g)           -43.33    -46.62   -3.29  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -10080,22 +10076,22 @@ H2O(g)             0.98   9.442e+00  0.131   3.820e-01   4.089e-01   2.690e-02
 
 ----------------------------Description of solution----------------------------
 
-                                       pH  =   3.086      Charge balance
-                                       pe  =  10.175      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm, 100°C)  = 586
+                                       pH  =   3.087      Charge balance
+                                       pe  =   1.822      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm, 100°C)  = 544
                           Density (g/cm³)  =   0.98675
                                Volume (L)  =   1.07187
-                        Viscosity (mPa s)  =   0.29313
+                        Viscosity (mPa s)  =   0.29284
                         Activity of water  =   0.977
-                 Ionic strength (mol/kgw)  =   8.513e-04
+                 Ionic strength (mol/kgw)  =   8.487e-04
                        Mass of water (kg)  =   9.926e-01
-                 Total alkalinity (eq/kg)  =   1.216e-09
+                 Total alkalinity (eq/kg)  =   1.219e-09
                        Total CO2 (mol/kg)  =   1.489e+00
                          Temperature (°C)  = 100.00
                            Pressure (atm)  = 414.00
-                  Electrical balance (eq)  =  -1.207e-09
+                  Electrical balance (eq)  =  -1.210e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  84
+                               Iterations  =  85
                                   Total H  = 1.101946e+02
                                   Total O  = 5.805267e+01
 
@@ -10104,30 +10100,30 @@ H2O(g)             0.98   9.442e+00  0.131   3.820e-01   4.089e-01   2.690e-02
                                                Log       Log       Log    mole V
    Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
-   H+              8.513e-04   8.212e-04    -3.070    -3.086    -0.016      0.00
-   OH-             1.013e-09   9.751e-10    -8.994    -9.011    -0.016     -7.50
+   H+              8.487e-04   8.187e-04    -3.071    -3.087    -0.016      0.00
+   OH-             1.016e-09   9.781e-10    -8.993    -9.010    -0.016     -7.50
    H2O             5.551e+01   9.770e-01     1.744    -0.010     0.000     18.44
-C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00   -90.714   -90.714     0.000     40.60
+C(-4)         1.248e-24
+   CH4             1.248e-24   1.248e-24   -23.904   -23.904     0.000     40.60
 C(4)          1.489e+00
    CO2             1.214e+00   1.214e+00     0.084     0.084     0.000     37.82
    (CO2)2          1.368e-01   1.369e-01    -0.864    -0.864     0.000     75.64
-   HCO3-           8.513e-04   8.202e-04    -3.070    -3.086    -0.016     25.40
-   CO3-2           1.186e-10   1.022e-10    -9.926    -9.991    -0.065     -2.81
-H(0)          1.603e-30
-   H2              8.014e-31   8.015e-31   -30.096   -30.096     0.000     28.40
-O(0)          1.331e-13
-   O2              6.656e-14   6.658e-14   -13.177   -13.177     0.000     32.69
+   HCO3-           8.487e-04   8.177e-04    -3.071    -3.087    -0.016     25.85
+   CO3-2           1.214e-10   1.047e-10    -9.916    -9.980    -0.065     -4.12
+H(0)          8.078e-14
+   H2              4.039e-14   4.040e-14   -13.394   -13.394     0.000     28.40
+O(0)          0.000e+00
+   O2              0.000e+00   0.000e+00   -46.582   -46.582     0.000     32.69
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(373 K, 414 atm)
 
-  CH4(g)          -87.47    -90.71   -3.24  CH4
+  CH4(g)          -20.66    -23.90   -3.24  CH4
   CO2(g)            2.29      0.08   -2.20  CO2	 Pressure 404.6 atm, phi 0.477
-  H2(g)           -26.83    -30.10   -3.27  H2
+  H2(g)           -10.13    -13.39   -3.27  H2
   H2O(g)            0.09     -0.01   -0.10  H2O	 Pressure   9.4 atm, phi 0.131
-  O2(g)            -9.87    -13.18   -3.31  O2
+  O2(g)           -43.28    -46.58   -3.31  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -10175,22 +10171,22 @@ H2O(g)             1.03   1.075e+01  0.119   4.089e-01   4.347e-01   2.572e-02
 
 ----------------------------Description of solution----------------------------
 
-                                       pH  =   3.068      Charge balance
-                                       pe  =  10.188      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm, 100°C)  = 607
-                          Density (g/cm³)  =   0.98943
+                                       pH  =   3.070      Charge balance
+                                       pe  =   1.820      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm, 100°C)  = 563
+                          Density (g/cm³)  =   0.98942
                                Volume (L)  =   1.07102
-                        Viscosity (mPa s)  =   0.29456
+                        Viscosity (mPa s)  =   0.29424
                         Activity of water  =   0.976
-                 Ionic strength (mol/kgw)  =   8.866e-04
+                 Ionic strength (mol/kgw)  =   8.829e-04
                        Mass of water (kg)  =   9.922e-01
-                 Total alkalinity (eq/kg)  =   1.217e-09
+                 Total alkalinity (eq/kg)  =   1.219e-09
                        Total CO2 (mol/kg)  =   1.546e+00
                          Temperature (°C)  = 100.00
                            Pressure (atm)  = 467.40
-                  Electrical balance (eq)  =  -1.207e-09
+                  Electrical balance (eq)  =  -1.210e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  93
+                               Iterations  =  95
                                   Total H  = 1.101431e+02
                                   Total O  = 5.813993e+01
 
@@ -10199,30 +10195,30 @@ H2O(g)             1.03   1.075e+01  0.119   4.089e-01   4.347e-01   2.572e-02
                                                Log       Log       Log    mole V
    Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
-   H+              8.866e-04   8.548e-04    -3.052    -3.068    -0.016      0.00
-   OH-             1.020e-09   9.812e-10    -8.992    -9.008    -0.017     -7.67
+   H+              8.829e-04   8.513e-04    -3.054    -3.070    -0.016      0.00
+   OH-             1.024e-09   9.852e-10    -8.990    -9.006    -0.017     -7.67
    H2O             5.551e+01   9.762e-01     1.744    -0.010     0.000     18.40
-C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00   -90.699   -90.699     0.000     40.55
+C(-4)         1.728e-24
+   CH4             1.728e-24   1.728e-24   -23.762   -23.762     0.000     40.55
 C(4)          1.546e+00
    CO2             1.254e+00   1.254e+00     0.098     0.098     0.000     37.70
    (CO2)2          1.459e-01   1.459e-01    -0.836    -0.836     0.000     75.40
-   HCO3-           8.866e-04   8.537e-04    -3.052    -3.069    -0.016     25.55
-   CO3-2           1.240e-10   1.066e-10    -9.906    -9.972    -0.066     -2.21
-H(0)          1.552e-30
-   H2              7.762e-31   7.763e-31   -30.110   -30.110     0.000     28.38
-O(0)          1.294e-13
-   O2              6.471e-14   6.472e-14   -13.189   -13.189     0.000     32.56
+   HCO3-           8.829e-04   8.503e-04    -3.054    -3.070    -0.016     26.09
+   CO3-2           1.277e-10   1.098e-10    -9.894    -9.959    -0.066     -3.59
+H(0)          8.416e-14
+   H2              4.208e-14   4.209e-14   -13.376   -13.376     0.000     28.38
+O(0)          0.000e+00
+   O2              0.000e+00   0.000e+00   -46.657   -46.657     0.000     32.56
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(373 K, 467 atm)
 
-  CH4(g)          -87.43    -90.70   -3.27  CH4
+  CH4(g)          -20.49    -23.76   -3.27  CH4
   CO2(g)            2.33      0.10   -2.23  CO2	 Pressure 456.6 atm, phi 0.465
-  H2(g)           -26.82    -30.11   -3.29  H2
+  H2(g)           -10.09    -13.38   -3.29  H2
   H2O(g)            0.11     -0.01   -0.12  H2O	 Pressure  10.7 atm, phi 0.119
-  O2(g)            -9.86    -13.19   -3.33  O2
+  O2(g)           -43.33    -46.66   -3.33  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -10277,54 +10273,54 @@ H2O(g)             1.09   1.225e+01  0.108   4.347e-01   4.587e-01   2.401e-02
 
 ----------------------------Description of solution----------------------------
 
-                                       pH  =   3.049      Charge balance
-                                       pe  =  11.402      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm, 100°C)  = 631
-                          Density (g/cm³)  =   0.99251
+                                       pH  =   3.051      Charge balance
+                                       pe  =   1.790      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm, 100°C)  = 586
+                          Density (g/cm³)  =   0.99250
                                Volume (L)  =   1.06991
-                        Viscosity (mPa s)  =   0.29623
+                        Viscosity (mPa s)  =   0.29588
                         Activity of water  =   0.975
-                 Ionic strength (mol/kgw)  =   9.272e-04
+                 Ionic strength (mol/kgw)  =   9.220e-04
                        Mass of water (kg)  =   9.917e-01
-                 Total alkalinity (eq/kg)  =   1.217e-09
+                 Total alkalinity (eq/kg)  =   1.220e-09
                        Total CO2 (mol/kg)  =   1.607e+00
                          Temperature (°C)  = 100.00
                            Pressure (atm)  = 530.35
-                  Electrical balance (eq)  =  -1.207e-09
+                  Electrical balance (eq)  =  -1.210e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  41 (142 overall)
+                               Iterations  =  38 (139 overall)
                                   Total H  = 1.100951e+02
-                                  Total O  = 5.823577e+01
+                                  Total O  = 5.823576e+01
 
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
    Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
-   H+              9.272e-04   8.934e-04    -3.033    -3.049    -0.016      0.00
-   OH-             1.032e-09   9.921e-10    -8.986    -9.003    -0.017     -7.86
+   H+              9.220e-04   8.885e-04    -3.035    -3.051    -0.016      0.00
+   OH-             1.037e-09   9.976e-10    -8.984    -9.001    -0.017     -7.86
    H2O             5.551e+01   9.753e-01     1.744    -0.011     0.000     18.35
-C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -100.276  -100.276     0.000     40.49
+C(-4)         4.003e-24
+   CH4             4.003e-24   4.004e-24   -23.398   -23.397     0.000     40.49
 C(4)          1.607e+00
    CO2             1.295e+00   1.295e+00     0.112     0.112     0.000     37.56
    (CO2)2          1.557e-01   1.557e-01    -0.808    -0.808     0.000     75.12
-   HCO3-           9.272e-04   8.922e-04    -3.033    -3.050    -0.017     25.73
-   CO3-2           1.305e-10   1.119e-10    -9.884    -9.951    -0.067     -1.54
-H(0)          5.978e-33
-   H2              2.989e-33   2.990e-33   -32.524   -32.524     0.000     28.35
-O(0)          7.833e-09
-   O2              3.916e-09   3.917e-09    -8.407    -8.407     0.000     32.41
+   HCO3-           9.220e-04   8.873e-04    -3.035    -3.052    -0.017     26.36
+   CO3-2           1.353e-10   1.160e-10    -9.869    -9.935    -0.067     -2.99
+H(0)          9.914e-14
+   H2              4.957e-14   4.958e-14   -13.305   -13.305     0.000     28.35
+O(0)          0.000e+00
+   O2              0.000e+00   0.000e+00   -46.846   -46.846     0.000     32.41
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(373 K, 530 atm)
 
-  CH4(g)          -96.97   -100.28   -3.31  CH4
+  CH4(g)          -20.09    -23.40   -3.31  CH4
   CO2(g)            2.37      0.11   -2.26  CO2	 Pressure 518.1 atm, phi 0.456
-  H2(g)           -29.21    -32.52   -3.31  H2
+  H2(g)            -9.99    -13.30   -3.31  H2
   H2O(g)            0.12     -0.01   -0.13  H2O	 Pressure  12.2 atm, phi 0.108
-  O2(g)            -5.05     -8.41   -3.36  O2
+  O2(g)           -43.49    -46.85   -3.36  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -10379,54 +10375,54 @@ H2O(g)             1.14   1.395e+01  0.099   4.587e-01   4.804e-01   2.170e-02
 
 ----------------------------Description of solution----------------------------
 
-                                       pH  =   3.028      Charge balance
-                                       pe  =  11.422      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm, 100°C)  = 659
+                                       pH  =   3.031      Charge balance
+                                       pe  =   1.764      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm, 100°C)  = 611
                           Density (g/cm³)  =   0.99605
                                Volume (L)  =   1.06852
-                        Viscosity (mPa s)  =   0.29820
+                        Viscosity (mPa s)  =   0.29782
                         Activity of water  =   0.974
-                 Ionic strength (mol/kgw)  =   9.741e-04
+                 Ionic strength (mol/kgw)  =   9.668e-04
                        Mass of water (kg)  =   9.913e-01
-                 Total alkalinity (eq/kg)  =   1.217e-09
+                 Total alkalinity (eq/kg)  =   1.214e-09
                        Total CO2 (mol/kg)  =   1.672e+00
                          Temperature (°C)  = 100.00
                            Pressure (atm)  = 604.71
-                  Electrical balance (eq)  =  -1.207e-09
+                  Electrical balance (eq)  =  -1.204e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  35 (136 overall)
+                               Iterations  = 139 (240 overall)
                                   Total H  = 1.100517e+02
-                                  Total O  = 5.834106e+01
+                                  Total O  = 5.834105e+01
 
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
    Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
-   H+              9.741e-04   9.379e-04    -3.011    -3.028    -0.016      0.00
-   OH-             1.050e-09   1.009e-09    -8.979    -8.996    -0.017     -8.07
+   H+              9.668e-04   9.310e-04    -3.015    -3.031    -0.016      0.00
+   OH-             1.058e-09   1.017e-09    -8.975    -8.993    -0.017     -8.07
    H2O             5.551e+01   9.744e-01     1.744    -0.011     0.000     18.29
-C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -100.295  -100.295     0.000     40.42
+C(-4)         8.886e-24
+   CH4             8.886e-24   8.888e-24   -23.051   -23.051     0.000     40.42
 C(4)          1.672e+00
    CO2             1.339e+00   1.339e+00     0.127     0.127     0.000     37.41
    (CO2)2          1.663e-01   1.663e-01    -0.779    -0.779     0.000     74.81
-   HCO3-           9.741e-04   9.366e-04    -3.011    -3.028    -0.017     25.93
-   CO3-2           1.383e-10   1.182e-10    -9.859    -9.927    -0.068     -0.77
-H(0)          5.609e-33
-   H2              2.804e-33   2.805e-33   -32.552   -32.552     0.000     28.33
-O(0)          7.836e-09
-   O2              3.918e-09   3.919e-09    -8.407    -8.407     0.000     32.23
+   HCO3-           9.668e-04   9.298e-04    -3.015    -3.032    -0.017     26.67
+   CO3-2           1.446e-10   1.237e-10    -9.840    -9.908    -0.068     -2.30
+H(0)          1.147e-13
+   H2              5.737e-14   5.738e-14   -13.241   -13.241     0.000     28.33
+O(0)          0.000e+00
+   O2              0.000e+00   0.000e+00   -47.029   -47.029     0.000     32.23
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(373 K, 605 atm)
 
-  CH4(g)          -96.94   -100.29   -3.35  CH4
+  CH4(g)          -19.70    -23.05   -3.35  CH4
   CO2(g)            2.43      0.13   -2.30  CO2	 Pressure 590.8 atm, phi 0.452
-  H2(g)           -29.21    -32.55   -3.34  H2
+  H2(g)            -9.90    -13.24   -3.34  H2
   H2O(g)            0.14     -0.01   -0.15  H2O	 Pressure  14.0 atm, phi 0.099
-  O2(g)            -5.02     -8.41   -3.39  O2
+  O2(g)           -43.64    -47.03   -3.39  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -10481,54 +10477,54 @@ H2O(g)             1.20   1.588e+01  0.091   4.804e-01   4.991e-01   1.875e-02
 
 ----------------------------Description of solution----------------------------
 
-                                       pH  =   3.005      Charge balance
-                                       pe  =  11.444      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm, 100°C)  = 690
+                                       pH  =   3.009      Charge balance
+                                       pe  =  11.341      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm, 100°C)  = 640
                           Density (g/cm³)  =   1.00012
                                Volume (L)  =   1.06679
-                        Viscosity (mPa s)  =   0.30053
+                        Viscosity (mPa s)  =   0.30011
                         Activity of water  =   0.973
-                 Ionic strength (mol/kgw)  =   1.029e-03
+                 Ionic strength (mol/kgw)  =   1.018e-03
                        Mass of water (kg)  =   9.910e-01
-                 Total alkalinity (eq/kg)  =   1.217e-09
+                 Total alkalinity (eq/kg)  =   1.215e-09
                        Total CO2 (mol/kg)  =   1.740e+00
                          Temperature (°C)  = 100.00
                            Pressure (atm)  = 692.70
-                  Electrical balance (eq)  =  -1.206e-09
+                  Electrical balance (eq)  =  -1.204e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  36 (137 overall)
+                               Iterations  =  65 (166 overall)
                                   Total H  = 1.100142e+02
-                                  Total O  = 5.845662e+01
+                                  Total O  = 5.845661e+01
 
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
    Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
-   H+              1.029e-03   9.897e-04    -2.988    -3.005    -0.017      0.00
-   OH-             1.078e-09   1.035e-09    -8.967    -8.985    -0.018     -8.32
+   H+              1.018e-03   9.800e-04    -2.992    -3.009    -0.017      0.00
+   OH-             1.089e-09   1.045e-09    -8.963    -8.981    -0.018     -8.32
    H2O             5.551e+01   9.734e-01     1.744    -0.012     0.000     18.23
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -100.318  -100.318     0.000     40.34
+   CH4             0.000e+00   0.000e+00   -99.529   -99.529     0.000     40.34
 C(4)          1.740e+00
    CO2             1.384e+00   1.384e+00     0.141     0.141     0.000     37.23
    (CO2)2          1.778e-01   1.778e-01    -0.750    -0.750     0.000     74.46
-   HCO3-           1.029e-03   9.883e-04    -2.988    -3.005    -0.017     26.15
-   CO3-2           1.477e-10   1.258e-10    -9.831    -9.900    -0.069      0.10
-H(0)          5.203e-33
-   H2              2.602e-33   2.602e-33   -32.585   -32.585     0.000     28.30
-O(0)          7.839e-09
-   O2              3.919e-09   3.920e-09    -8.407    -8.407     0.000     32.04
+   HCO3-           1.018e-03   9.786e-04    -2.992    -3.009    -0.017     27.02
+   CO3-2           1.561e-10   1.331e-10    -9.807    -9.876    -0.069     -1.53
+H(0)          8.197e-33
+   H2              4.099e-33   4.100e-33   -32.387   -32.387     0.000     28.30
+O(0)          3.158e-09
+   O2              1.579e-09   1.580e-09    -8.802    -8.801     0.000     32.04
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(373 K, 693 atm)
 
-  CH4(g)          -96.92   -100.32   -3.40  CH4
+  CH4(g)          -96.13    -99.53   -3.40  CH4
   CO2(g)            2.49      0.14   -2.34  CO2	 Pressure 676.8 atm, phi 0.452
-  H2(g)           -29.21    -32.58   -3.38  H2
+  H2(g)           -29.01    -32.39   -3.38  H2
   H2O(g)            0.16     -0.01   -0.17  H2O	 Pressure  15.9 atm, phi 0.091
-  O2(g)            -4.98     -8.41   -3.43  O2
+  O2(g)            -5.37     -8.80   -3.43  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -10583,54 +10579,54 @@ H2O(g)             1.26   1.804e+01  0.085   4.991e-01   5.142e-01   1.511e-02
 
 ----------------------------Description of solution----------------------------
 
-                                       pH  =   2.979      Charge balance
-                                       pe  =  11.469      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm, 100°C)  = 727
+                                       pH  =   2.984      Charge balance
+                                       pe  =  11.364      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm, 100°C)  = 674
                           Density (g/cm³)  =   1.00480
                                Volume (L)  =   1.06465
-                        Viscosity (mPa s)  =   0.30328
+                        Viscosity (mPa s)  =   0.30281
                         Activity of water  =   0.972
-                 Ionic strength (mol/kgw)  =   1.092e-03
+                 Ionic strength (mol/kgw)  =   1.078e-03
                        Mass of water (kg)  =   9.907e-01
-                 Total alkalinity (eq/kg)  =   1.217e-09
+                 Total alkalinity (eq/kg)  =   1.215e-09
                        Total CO2 (mol/kg)  =   1.812e+00
                          Temperature (°C)  = 100.00
                            Pressure (atm)  = 797.06
-                  Electrical balance (eq)  =  -1.206e-09
+                  Electrical balance (eq)  =  -1.204e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  33 (134 overall)
+                               Iterations  =  36 (137 overall)
                                   Total H  = 1.099840e+02
-                                  Total O  = 5.858320e+01
+                                  Total O  = 5.858319e+01
 
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
    Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
-   H+              1.092e-03   1.050e-03    -2.962    -2.979    -0.017      0.00
-   OH-             1.118e-09   1.072e-09    -8.952    -8.970    -0.018     -8.59
+   H+              1.078e-03   1.036e-03    -2.967    -2.984    -0.017      0.00
+   OH-             1.132e-09   1.086e-09    -8.946    -8.964    -0.018     -8.59
    H2O             5.551e+01   9.724e-01     1.744    -0.012     0.000     18.15
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -100.349  -100.348     0.000     40.25
+   CH4             0.000e+00   0.000e+00   -99.559   -99.559     0.000     40.25
 C(4)          1.812e+00
    CO2             1.431e+00   1.431e+00     0.156     0.156     0.000     37.03
    (CO2)2          1.901e-01   1.902e-01    -0.721    -0.721     0.000     74.06
-   HCO3-           1.092e-03   1.049e-03    -2.962    -2.979    -0.018     26.40
-   CO3-2           1.589e-10   1.350e-10    -9.799    -9.870    -0.071      1.07
-H(0)          4.763e-33
-   H2              2.381e-33   2.382e-33   -32.623   -32.623     0.000     28.27
-O(0)          7.841e-09
-   O2              3.920e-09   3.921e-09    -8.407    -8.407     0.000     31.83
+   HCO3-           1.078e-03   1.035e-03    -2.967    -2.985    -0.018     27.42
+   CO3-2           1.706e-10   1.450e-10    -9.768    -9.839    -0.071     -0.67
+H(0)          7.503e-33
+   H2              3.751e-33   3.752e-33   -32.426   -32.426     0.000     28.27
+O(0)          3.159e-09
+   O2              1.580e-09   1.580e-09    -8.801    -8.801     0.000     31.83
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(373 K, 797 atm)
 
-  CH4(g)          -96.89   -100.35   -3.46  CH4
+  CH4(g)          -96.10    -99.56   -3.46  CH4
   CO2(g)            2.55      0.16   -2.40  CO2	 Pressure 779.0 atm, phi 0.459
-  H2(g)           -29.20    -32.62   -3.42  H2
+  H2(g)           -29.01    -32.43   -3.42  H2
   H2O(g)            0.19     -0.01   -0.20  H2O	 Pressure  18.0 atm, phi 0.085
-  O2(g)            -4.93     -8.41   -3.47  O2
+  O2(g)            -5.33     -8.80   -3.47  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -10685,54 +10681,54 @@ H2O(g)             1.31   2.044e+01  0.081   5.142e-01   5.250e-01   1.075e-02
 
 ----------------------------Description of solution----------------------------
 
-                                       pH  =   2.950      Charge balance
-                                       pe  =  11.495      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm, 100°C)  = 768
+                                       pH  =   2.958      Charge balance
+                                       pe  =  11.389      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm, 100°C)  = 713
                           Density (g/cm³)  =   1.01017
                                Volume (L)  =   1.06205
-                        Viscosity (mPa s)  =   0.30654
+                        Viscosity (mPa s)  =   0.30601
                         Activity of water  =   0.971
-                 Ionic strength (mol/kgw)  =   1.168e-03
+                 Ionic strength (mol/kgw)  =   1.147e-03
                        Mass of water (kg)  =   9.905e-01
-                 Total alkalinity (eq/kg)  =   1.217e-09
+                 Total alkalinity (eq/kg)  =   1.216e-09
                        Total CO2 (mol/kg)  =   1.888e+00
                          Temperature (°C)  = 100.00
                            Pressure (atm)  = 921.15
-                  Electrical balance (eq)  =  -1.206e-09
+                  Electrical balance (eq)  =  -1.204e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  35 (136 overall)
+                               Iterations  =  44 (145 overall)
                                   Total H  = 1.099625e+02
-                                  Total O  = 5.872143e+01
+                                  Total O  = 5.872141e+01
 
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
    Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
-   H+              1.168e-03   1.122e-03    -2.933    -2.950    -0.018      0.00
-   OH-             1.174e-09   1.124e-09    -8.930    -8.949    -0.019     -8.89
+   H+              1.147e-03   1.102e-03    -2.940    -2.958    -0.017      0.00
+   OH-             1.194e-09   1.144e-09    -8.923    -8.941    -0.018     -8.89
    H2O             5.551e+01   9.713e-01     1.744    -0.013     0.000     18.07
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -100.386  -100.386     0.000     40.15
+   CH4             0.000e+00   0.000e+00   -99.597   -99.597     0.000     40.15
 C(4)          1.888e+00
    CO2             1.480e+00   1.480e+00     0.170     0.170     0.000     36.81
    (CO2)2          2.033e-01   2.034e-01    -0.692    -0.692     0.000     73.62
-   HCO3-           1.168e-03   1.120e-03    -2.933    -2.951    -0.018     26.69
-   CO3-2           1.726e-10   1.460e-10    -9.763    -9.836    -0.073      2.15
-H(0)          4.289e-33
-   H2              2.145e-33   2.145e-33   -32.669   -32.669     0.000     28.24
-O(0)          7.842e-09
-   O2              3.921e-09   3.922e-09    -8.407    -8.406     0.000     31.59
+   HCO3-           1.147e-03   1.100e-03    -2.940    -2.958    -0.018     27.86
+   CO3-2           1.888e-10   1.599e-10    -9.724    -9.796    -0.072      0.29
+H(0)          6.757e-33
+   H2              3.379e-33   3.379e-33   -32.471   -32.471     0.000     28.24
+O(0)          3.160e-09
+   O2              1.580e-09   1.580e-09    -8.801    -8.801     0.000     31.59
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(373 K, 921 atm)
 
-  CH4(g)          -96.86   -100.39   -3.53  CH4
+  CH4(g)          -96.07    -99.60   -3.53  CH4
   CO2(g)            2.63      0.17   -2.46  CO2	 Pressure 900.7 atm, phi 0.474
-  H2(g)           -29.20    -32.67   -3.47  H2
+  H2(g)           -29.00    -32.47   -3.47  H2
   H2O(g)            0.22     -0.01   -0.23  H2O	 Pressure  20.4 atm, phi 0.081
-  O2(g)            -4.88     -8.41   -3.53  O2
+  O2(g)            -5.27     -8.80   -3.53  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -10787,54 +10783,54 @@ H2O(g)             1.36   2.308e+01  0.078   5.250e-01   5.306e-01   5.633e-03
 
 ----------------------------Description of solution----------------------------
 
-                                       pH  =   2.918      Charge balance
-                                       pe  =  11.525      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm, 100°C)  = 817
+                                       pH  =   2.929      Charge balance
+                                       pe  =  11.416      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm, 100°C)  = 758
                           Density (g/cm³)  =   1.01630
                                Volume (L)  =   1.05892
-                        Viscosity (mPa s)  =   0.31039
+                        Viscosity (mPa s)  =   0.30979
                         Activity of water  =   0.970
-                 Ionic strength (mol/kgw)  =   1.258e-03
+                 Ionic strength (mol/kgw)  =   1.228e-03
                        Mass of water (kg)  =   9.904e-01
-                 Total alkalinity (eq/kg)  =   1.218e-09
+                 Total alkalinity (eq/kg)  =   1.216e-09
                        Total CO2 (mol/kg)  =   1.967e+00
                          Temperature (°C)  = 100.00
                            Pressure (atm)  = 1069.23
-                  Electrical balance (eq)  =  -1.206e-09
+                  Electrical balance (eq)  =  -1.205e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
                                Iterations  =  37 (138 overall)
                                   Total H  = 1.099512e+02
-                                  Total O  = 5.887177e+01
+                                  Total O  = 5.887174e+01
 
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
    Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
-   H+              1.257e-03   1.207e-03    -2.900    -2.918    -0.018      0.00
-   OH-             1.253e-09   1.199e-09    -8.902    -8.921    -0.019     -9.21
+   H+              1.228e-03   1.179e-03    -2.911    -2.929    -0.018      0.00
+   OH-             1.282e-09   1.227e-09    -8.892    -8.911    -0.019     -9.21
    H2O             5.551e+01   9.702e-01     1.744    -0.013     0.000     17.97
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -100.434  -100.434     0.000     40.04
+   CH4             0.000e+00   0.000e+00   -99.644   -99.644     0.000     40.04
 C(4)          1.967e+00
    CO2             1.531e+00   1.531e+00     0.185     0.185     0.000     36.56
    (CO2)2          2.175e-01   2.175e-01    -0.663    -0.662     0.000     73.13
-   HCO3-           1.257e-03   1.205e-03    -2.900    -2.919    -0.019     27.00
-   CO3-2           1.893e-10   1.594e-10    -9.723    -9.798    -0.075      3.35
-H(0)          3.788e-33
-   H2              1.894e-33   1.894e-33   -32.723   -32.723     0.000     28.20
-O(0)          7.843e-09
-   O2              3.922e-09   3.923e-09    -8.407    -8.406     0.000     31.32
+   HCO3-           1.228e-03   1.177e-03    -2.911    -2.929    -0.018     28.34
+   CO3-2           2.122e-10   1.790e-10    -9.673    -9.747    -0.074      1.36
+H(0)          5.967e-33
+   H2              2.984e-33   2.985e-33   -32.525   -32.525     0.000     28.20
+O(0)          3.160e-09
+   O2              1.580e-09   1.581e-09    -8.801    -8.801     0.000     31.32
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(373 K, 1069 atm)
 
-  CH4(g)          -96.82   -100.43   -3.61  CH4
+  CH4(g)          -96.03    -99.64   -3.61  CH4
   CO2(g)            2.72      0.18   -2.53  CO2	 Pressure 1046.2 atm, phi 0.500
-  H2(g)           -29.19    -32.72   -3.53  H2
+  H2(g)           -29.00    -32.53   -3.53  H2
   H2O(g)            0.25     -0.01   -0.27  H2O	 Pressure  23.1 atm, phi 0.078
-  O2(g)            -4.82     -8.41   -3.59  O2
+  O2(g)            -5.21     -8.80   -3.59  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -10872,14 +10868,14 @@ Reaction 1.
 Total pressure: 1246.74      atmospheres          (Peng-Robinson calculation)
     Gas volume:   1.00e+00 liters
   Molar volume:   3.92e-02 liters/mole
-   P * Vm / RT:  1.59662  (Compressibility Factor Z) 
+   P * Vm / RT:  1.59663  (Compressibility Factor Z) 
 
                                                         Moles in gas
                                             ----------------------------------
 Component         log P           P    phi     Initial       Final       Delta
 
 CO2(g)             3.09   1.221e+03  0.541   2.405e+01   2.497e+01   9.188e-01
-H2O(g)             1.41   2.593e+01  0.076   5.306e-01   5.304e-01  -2.392e-04
+H2O(g)             1.41   2.593e+01  0.076   5.306e-01   5.304e-01  -2.391e-04
 
 -----------------------------Solution composition------------------------------
 
@@ -10889,54 +10885,54 @@ H2O(g)             1.41   2.593e+01  0.076   5.306e-01   5.304e-01  -2.392e-04
 
 ----------------------------Description of solution----------------------------
 
-                                       pH  =   2.883      Charge balance
-                                       pe  =  11.557      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm, 100°C)  = 874
+                                       pH  =   2.897      Charge balance
+                                       pe  =  11.445      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm, 100°C)  = 810
                           Density (g/cm³)  =   1.02323
                                Volume (L)  =   1.05524
-                        Viscosity (mPa s)  =   0.31493
+                        Viscosity (mPa s)  =   0.31423
                         Activity of water  =   0.969
-                 Ionic strength (mol/kgw)  =   1.365e-03
+                 Ionic strength (mol/kgw)  =   1.323e-03
                        Mass of water (kg)  =   9.904e-01
-                 Total alkalinity (eq/kg)  =   1.218e-09
+                 Total alkalinity (eq/kg)  =   1.217e-09
                        Total CO2 (mol/kg)  =   2.049e+00
                          Temperature (°C)  = 100.00
                            Pressure (atm)  = 1246.74
-                  Electrical balance (eq)  =  -1.207e-09
+                  Electrical balance (eq)  =  -1.205e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  49 (150 overall)
+                               Iterations  =  42 (143 overall)
                                   Total H  = 1.099517e+02
-                                  Total O  = 5.903441e+01
+                                  Total O  = 5.903436e+01
 
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
    Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
-   H+              1.365e-03   1.308e-03    -2.865    -2.883    -0.018      0.00
-   OH-             1.366e-09   1.306e-09    -8.864    -8.884    -0.020     -9.57
+   H+              1.323e-03   1.268e-03    -2.879    -2.897    -0.018      0.00
+   OH-             1.409e-09   1.347e-09    -8.851    -8.871    -0.019     -9.57
    H2O             5.551e+01   9.691e-01     1.744    -0.014     0.000     17.86
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -100.492  -100.492     0.000     39.91
+   CH4             0.000e+00   0.000e+00   -99.703   -99.703     0.000     39.91
 C(4)          2.049e+00
    CO2             1.583e+00   1.583e+00     0.199     0.199     0.000     36.29
    (CO2)2          2.325e-01   2.326e-01    -0.634    -0.633     0.000     72.59
-   HCO3-           1.365e-03   1.306e-03    -2.865    -2.884    -0.019     27.35
-   CO3-2           2.098e-10   1.757e-10    -9.678    -9.755    -0.077      4.67
-H(0)          3.266e-33
-   H2              1.633e-33   1.634e-33   -32.787   -32.787     0.000     28.16
-O(0)          7.843e-09
-   O2              3.922e-09   3.923e-09    -8.407    -8.406     0.000     31.03
+   HCO3-           1.323e-03   1.266e-03    -2.879    -2.898    -0.019     28.88
+   CO3-2           2.428e-10   2.039e-10    -9.615    -9.691    -0.076      2.54
+H(0)          5.145e-33
+   H2              2.573e-33   2.573e-33   -32.590   -32.589     0.000     28.16
+O(0)          3.160e-09
+   O2              1.580e-09   1.581e-09    -8.801    -8.801     0.000     31.03
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(373 K, 1247 atm)
 
-  CH4(g)          -96.78   -100.49   -3.71  CH4
+  CH4(g)          -95.99    -99.70   -3.71  CH4
   CO2(g)            2.82      0.20   -2.62  CO2	 Pressure 1220.8 atm, phi 0.541
-  H2(g)           -29.19    -32.79   -3.60  H2
+  H2(g)           -28.99    -32.59   -3.60  H2
   H2O(g)            0.30     -0.01   -0.31  H2O	 Pressure  25.9 atm, phi 0.076
-  O2(g)            -4.74     -8.41   -3.66  O2
+  O2(g)            -5.14     -8.80   -3.66  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
diff --git a/ex2b.out b/ex2b.out
index 404c0e87..9d725358 100644
--- a/ex2b.out
+++ b/ex2b.out
@@ -13,6 +13,7 @@ Reading data base.
 	EXCHANGE_SPECIES
 	SURFACE_MASTER_SPECIES
 	SURFACE_SPECIES
+	CALCULATE_VALUES
 	RATES
 	END
 ------------------------------------
diff --git a/ex3.out b/ex3.out
index 2f170f84..6f94d1e2 100644
--- a/ex3.out
+++ b/ex3.out
@@ -13,6 +13,7 @@ Reading data base.
 	EXCHANGE_SPECIES
 	SURFACE_MASTER_SPECIES
 	SURFACE_SPECIES
+	CALCULATE_VALUES
 	RATES
 	END
 ------------------------------------
@@ -117,10 +118,10 @@ Calcite           0.00    -8.48     -8.48    1.000e+01   9.998e+00  -1.645e-03
 
                                        pH  =   7.297      Charge balance
                                        pe  =  -1.575      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  25°C)  = 304
+      Specific Conductance (µS/cm,  25°C)  = 308
                           Density (g/cm³)  =   0.99726
                                Volume (L)  =   1.00300
-                        Viscosity (mPa s)  =   0.89187
+                        Viscosity (mPa s)  =   0.89219
                         Activity of water  =   1.000
                  Ionic strength (mol/kgw)  =   4.826e-03
                        Mass of water (kg)  =   1.000e+00
@@ -141,24 +142,24 @@ Calcite           0.00    -8.48     -8.48    1.000e+01   9.998e+00  -1.645e-03
    OH-             2.162e-07   2.005e-07    -6.665    -6.698    -0.033     -4.07
    H+              5.402e-08   5.048e-08    -7.267    -7.297    -0.029      0.00
    H2O             5.551e+01   9.999e-01     1.744    -0.000     0.000     18.07
-C(-4)         1.404e-25
-   CH4             1.404e-25   1.406e-25   -24.853   -24.852     0.000     35.46
+C(-4)         1.399e-25
+   CH4             1.399e-25   1.401e-25   -24.854   -24.854     0.000     35.46
 C(4)          3.622e-03
-   HCO3-           3.223e-03   2.998e-03    -2.492    -2.523    -0.032     24.60
+   HCO3-           3.223e-03   2.998e-03    -2.492    -2.523    -0.032     24.62
    CO2             3.400e-04   3.403e-04    -3.469    -3.468     0.000     34.43
    CaHCO3+         4.886e-05   4.548e-05    -4.311    -4.342    -0.031      9.70
    CaCO3           5.557e-06   5.563e-06    -5.255    -5.255     0.000    -14.60
-   CO3-2           3.723e-06   2.785e-06    -5.429    -5.555    -0.126     -3.91
+   CO3-2           3.723e-06   2.785e-06    -5.429    -5.555    -0.126     -3.79
    (CO2)2          2.123e-09   2.125e-09    -8.673    -8.673     0.000     68.87
 Ca            1.645e-03
    Ca+2            1.591e-03   1.189e-03    -2.798    -2.925    -0.126    -18.02
    CaHCO3+         4.886e-05   4.548e-05    -4.311    -4.342    -0.031      9.70
    CaCO3           5.557e-06   5.563e-06    -5.255    -5.255     0.000    -14.60
    CaOH+           4.212e-09   3.909e-09    -8.376    -8.408    -0.032     (0)  
-H(0)          5.093e-15
-   H2              2.547e-15   2.549e-15   -14.594   -14.594     0.000     28.61
+H(0)          5.089e-15
+   H2              2.544e-15   2.547e-15   -14.594   -14.594     0.000     28.61
 O(0)          0.000e+00
-   O2              0.000e+00   0.000e+00   -63.193   -63.193     0.000     30.40
+   O2              0.000e+00   0.000e+00   -63.193   -63.192     0.000     30.40
 
 ------------------------------Saturation indices-------------------------------
 
@@ -228,12 +229,12 @@ Initial solution 2.	Seawater
 
                                        pH  =   8.220    
                                        pe  =   8.451    
-      Specific Conductance (µS/cm,  25°C)  = 52731
-                          Density (g/cm³)  =   1.02327
-                               Volume (L)  =   1.01279
-                        Viscosity (mPa s)  =   0.95702
+      Specific Conductance (µS/cm,  25°C)  = 52855
+                          Density (g/cm³)  =   1.02328
+                               Volume (L)  =   1.01278
+                        Viscosity (mPa s)  =   0.96027
                         Activity of water  =   0.981
-                 Ionic strength (mol/kgw)  =   6.741e-01
+                 Ionic strength (mol/kgw)  =   6.704e-01
                        Mass of water (kg)  =   1.000e+00
                     Total carbon (mol/kg)  =   2.240e-03
                        Total CO2 (mol/kg)  =   2.240e-03
@@ -242,97 +243,99 @@ Initial solution 2.	Seawater
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.07
                                Iterations  =   8
                                   Total H  = 1.110148e+02
-                                  Total O  = 5.563026e+01
+                                  Total O  = 5.563027e+01
 
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
    Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
-   OH-             2.705e-06   1.647e-06    -5.568    -5.783    -0.215     -2.63
-   H+              7.983e-09   6.026e-09    -8.098    -8.220    -0.122      0.00
-   H2O             5.551e+01   9.806e-01     1.744    -0.009     0.000     18.07
+   OH-             2.703e-06   1.647e-06    -5.568    -5.783    -0.215     -2.64
+   H+              7.981e-09   6.026e-09    -8.098    -8.220    -0.122      0.00
+   H2O             5.551e+01   9.806e-01     1.744    -0.008     0.000     18.07
 C(4)          2.240e-03
-   HCO3-           1.572e-03   1.062e-03    -2.803    -2.974    -0.170     26.61
-   MgHCO3+         2.743e-04   1.725e-04    -3.562    -3.763    -0.201      5.82
-   NaHCO3          1.700e-04   2.430e-04    -3.770    -3.614     0.155     28.00
-   MgCO3           9.375e-05   1.095e-04    -4.028    -3.961     0.067    -17.09
-   CaHCO3+         4.751e-05   3.288e-05    -4.323    -4.483    -0.160      9.96
-   CO3-2           3.973e-05   8.264e-06    -4.401    -5.083    -0.682     -0.40
-   CaCO3           2.885e-05   3.369e-05    -4.540    -4.472     0.067    -14.60
-   CO2             1.324e-05   1.467e-05    -4.878    -4.834     0.044     34.43
-   (CO2)2          3.382e-12   3.950e-12   -11.471   -11.403     0.067     68.87
+   HCO3-           1.520e-03   1.027e-03    -2.818    -2.988    -0.170     25.99
+   MgHCO3+         2.745e-04   1.727e-04    -3.562    -3.763    -0.201      5.82
+   NaHCO3          2.221e-04   3.024e-04    -3.653    -3.519     0.134     31.73
+   MgCO3           9.395e-05   1.096e-04    -4.027    -3.960     0.067    -17.09
+   CaHCO3+         4.704e-05   3.256e-05    -4.328    -4.487    -0.160      9.96
+   CO3-2           3.835e-05   7.993e-06    -4.416    -5.097    -0.681     -0.52
+   CaCO3           2.859e-05   3.337e-05    -4.544    -4.477     0.067    -14.60
+   CO2             1.281e-05   1.419e-05    -4.892    -4.848     0.044     34.43
+   KHCO3           2.929e-06   2.972e-06    -5.533    -5.527     0.006     41.03
+   (CO2)2          3.166e-12   3.695e-12   -11.499   -11.432     0.067     68.87
 Ca            1.066e-02
-   Ca+2            9.706e-03   2.427e-03    -2.013    -2.615    -0.602    -16.70
-   CaSO4           8.788e-04   1.026e-03    -3.056    -2.989     0.067      7.50
-   CaHCO3+         4.751e-05   3.288e-05    -4.323    -4.483    -0.160      9.96
-   CaCO3           2.885e-05   3.369e-05    -4.540    -4.472     0.067    -14.60
-   CaOH+           8.777e-08   6.554e-08    -7.057    -7.183    -0.127     (0)  
-   CaHSO4+         5.444e-11   4.065e-11   -10.264   -10.391    -0.127     (0)  
+   Ca+2            9.933e-03   2.485e-03    -2.003    -2.605    -0.602    -16.70
+   CaSO4           6.518e-04   7.606e-04    -3.186    -3.119     0.067      7.50
+   CaHCO3+         4.704e-05   3.256e-05    -4.328    -4.487    -0.160      9.96
+   CaCO3           2.859e-05   3.337e-05    -4.544    -4.477     0.067    -14.60
+   CaOH+           8.992e-08   6.712e-08    -7.046    -7.173    -0.127     (0)  
+   CaHSO4+         4.036e-11   3.012e-11   -10.394   -10.521    -0.127     (0)  
 Cl            5.657e-01
-   Cl-             5.657e-01   3.568e-01    -0.247    -0.448    -0.200     18.79
-   HCl             3.826e-10   7.407e-10    -9.417    -9.130     0.287     (0)  
-H(0)          5.516e-37
-   H2              2.758e-37   3.221e-37   -36.559   -36.492     0.067     28.61
+   Cl-             5.657e-01   3.570e-01    -0.247    -0.447    -0.200     18.79
+   HCl             3.842e-10   7.411e-10    -9.415    -9.130     0.285     (0)  
+H(0)          5.521e-37
+   H2              2.760e-37   3.221e-37   -36.559   -36.492     0.067     28.61
 K             1.058e-02
-   K+              1.043e-02   6.501e-03    -1.982    -2.187    -0.205      9.66
-   KSO4-           1.471e-04   5.683e-05    -3.832    -4.245    -0.413     32.21
+   K+              1.039e-02   6.478e-03    -1.983    -2.189    -0.205      9.66
+   KSO4-           1.873e-04   1.697e-04    -3.728    -3.770    -0.043     11.35
+   KHCO3           2.929e-06   2.972e-06    -5.533    -5.527     0.006     41.03
 Mg            5.507e-02
-   Mg+2            4.811e-02   1.389e-02    -1.318    -1.857    -0.540    -20.41
-   MgSO4           6.339e-03   8.646e-03    -2.198    -2.063     0.135     -0.83
-   MgHCO3+         2.743e-04   1.725e-04    -3.562    -3.763    -0.201      5.82
-   Mg(SO4)2-2      2.394e-04   6.773e-05    -3.621    -4.169    -0.548     48.54
-   MgCO3           9.375e-05   1.095e-04    -4.028    -3.961     0.067    -17.09
-   MgOH+           1.164e-05   8.204e-06    -4.934    -5.086    -0.152     (0)  
+   Mg+2            4.980e-02   1.437e-02    -1.303    -1.842    -0.540    -20.42
+   MgSO4           4.757e-03   6.477e-03    -2.323    -2.189     0.134     -7.92
+   MgHCO3+         2.745e-04   1.727e-04    -3.562    -3.763    -0.201      5.82
+   Mg(SO4)2-2      1.297e-04   3.672e-05    -3.887    -4.435    -0.548     32.91
+   MgCO3           9.395e-05   1.096e-04    -4.027    -3.960     0.067    -17.09
+   MgOH+           1.205e-05   8.493e-06    -4.919    -5.071    -0.152     (0)  
 Na            4.854e-01
-   Na+             4.769e-01   3.422e-01    -0.322    -0.466    -0.144     -0.50
-   NaSO4-          8.339e-03   3.180e-03    -2.079    -2.498    -0.419     20.67
-   NaHCO3          1.700e-04   2.430e-04    -3.770    -3.614     0.155     28.00
-   NaOH            4.827e-17   5.637e-17   -16.316   -16.249     0.067     (0)  
-O(0)          6.616e-20
-   O2              3.308e-20   3.863e-20   -19.480   -19.413     0.067     30.40
+   Na+             4.712e-01   3.381e-01    -0.327    -0.471    -0.144     -0.51
+   NaSO4-          1.396e-02   9.474e-03    -1.855    -2.023    -0.168      8.22
+   NaHCO3          2.221e-04   3.024e-04    -3.653    -3.519     0.134     31.73
+   NaOH            4.773e-17   5.570e-17   -16.321   -16.254     0.067     (0)  
+O(0)          6.622e-20
+   O2              3.311e-20   3.864e-20   -19.480   -19.413     0.067     30.40
 S(6)          2.926e-02
-   SO4-2           1.307e-02   2.378e-03    -1.884    -2.624    -0.740     17.77
-   NaSO4-          8.339e-03   3.180e-03    -2.079    -2.498    -0.419     20.67
-   MgSO4           6.339e-03   8.646e-03    -2.198    -2.063     0.135     -0.83
-   CaSO4           8.788e-04   1.026e-03    -3.056    -2.989     0.067      7.50
-   Mg(SO4)2-2      2.394e-04   6.773e-05    -3.621    -4.169    -0.548     48.54
-   KSO4-           1.471e-04   5.683e-05    -3.832    -4.245    -0.413     32.21
-   HSO4-           1.866e-09   1.393e-09    -8.729    -8.856    -0.127     40.96
-   CaHSO4+         5.444e-11   4.065e-11   -10.264   -10.391    -0.127     (0)  
+   NaSO4-          1.396e-02   9.474e-03    -1.855    -2.023    -0.168      8.22
+   SO4-2           9.440e-03   1.721e-03    -2.025    -2.764    -0.739     38.41
+   MgSO4           4.757e-03   6.477e-03    -2.323    -2.189     0.134     -7.92
+   CaSO4           6.518e-04   7.606e-04    -3.186    -3.119     0.067      7.50
+   KSO4-           1.873e-04   1.697e-04    -3.728    -3.770    -0.043     11.35
+   Mg(SO4)2-2      1.297e-04   3.672e-05    -3.887    -4.435    -0.548     32.91
+   HSO4-           1.351e-09   1.008e-09    -8.869    -8.996    -0.127     40.96
+   CaHSO4+         4.036e-11   3.012e-11   -10.394   -10.521    -0.127     (0)  
 Si            7.382e-05
-   H4SiO4          7.061e-05   8.247e-05    -4.151    -4.084     0.067     52.08
-   H3SiO4-         3.209e-06   2.018e-06    -5.494    -5.695    -0.201     28.72
-   H2SiO4-2        1.095e-10   2.278e-11    -9.961   -10.642    -0.682     (0)  
+   H4SiO4          7.062e-05   8.241e-05    -4.151    -4.084     0.067     52.08
+   H3SiO4-         3.205e-06   2.016e-06    -5.494    -5.695    -0.201     28.72
+   H2SiO4-2        1.092e-10   2.276e-11    -9.962   -10.643    -0.681     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
-  Anhydrite        -0.96     -5.24   -4.28  CaSO4
-  Aragonite         0.64     -7.70   -8.34  CaCO3
-  Arcanite         -5.12     -7.00   -1.88  K2SO4
+  Anhydrite        -1.09     -5.37   -4.28  CaSO4
+  Aragonite         0.63     -7.70   -8.34  CaCO3
+  Arcanite         -5.26     -7.14   -1.88  K2SO4
   Calcite           0.78     -7.70   -8.48  CaCO3
   Chalcedony       -0.52     -4.07   -3.55  SiO2
-  Chrysotile        3.37     35.57   32.20  Mg3Si2O5(OH)4
-  CO2(g)           -3.37     -4.83   -1.47  CO2
-  Dolomite          2.45    -14.64  -17.08  CaMg(CO3)2
-  Epsomite         -2.80     -4.54   -1.74  MgSO4:7H2O
-  Gypsum           -0.67     -5.26   -4.58  CaSO4:2H2O
+  Chrysotile        3.42     35.62   32.20  Mg3Si2O5(OH)4
+  CO2(g)           -3.38     -4.85   -1.47  CO2
+  Dolomite          2.44    -14.64  -17.08  CaMg(CO3)2
+  Epsomite         -2.93     -4.67   -1.74  MgSO4:7H2O
+  Gypsum           -0.80     -5.39   -4.58  CaSO4:2H2O
   H2(g)           -33.39    -36.49   -3.10  H2
   H2O(g)           -1.51     -0.01    1.50  H2O
-  Halite           -2.48     -0.91    1.57  NaCl
-  Hexahydrite      -2.97     -4.53   -1.57  MgSO4:6H2O
-  Kieserite        -3.33     -4.49   -1.16  MgSO4:H2O
-  Mirabilite       -2.40     -3.64   -1.24  Na2SO4:10H2O
+  Halite           -2.49     -0.92    1.57  NaCl
+  Hexahydrite      -3.09     -4.66   -1.57  MgSO4:6H2O
+  Kieserite        -3.45     -4.62   -1.16  MgSO4:H2O
+  Mirabilite       -2.55     -3.79   -1.24  Na2SO4:10H2O
   O2(g)           -16.52    -19.41   -2.89  O2
   Quartz           -0.09     -4.07   -3.98  SiO2
-  Sepiolite         1.16     16.92   15.76  Mg2Si3O7.5OH:3H2O
-  Sepiolite(d)     -1.74     16.92   18.66  Mg2Si3O7.5OH:3H2O
-  SiO2(a)          -1.35     -4.07   -2.71  SiO2
-  Sylvite          -3.53     -2.63    0.90  KCl
-  Talc              6.05     27.45   21.40  Mg3Si4O10(OH)2
-  Thenardite       -3.25     -3.56   -0.30  Na2SO4
+  Sepiolite         1.19     16.95   15.76  Mg2Si3O7.5OH:3H2O
+  Sepiolite(d)     -1.71     16.95   18.66  Mg2Si3O7.5OH:3H2O
+  SiO2(a)          -1.36     -4.07   -2.71  SiO2
+  Sylvite          -3.54     -2.64    0.90  KCl
+  Talc              6.09     27.49   21.40  Mg3Si4O10(OH)2
+  Thenardite       -3.41     -3.71   -0.30  Na2SO4
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -385,21 +388,21 @@ Mixture 1.
 
 ----------------------------Description of solution----------------------------
 
-                                       pH  =   7.332      Charge balance
-                                       pe  =  10.251      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  25°C)  = 18410
-                          Density (g/cm³)  =   1.00526
-                               Volume (L)  =   1.00580
-                        Viscosity (mPa s)  =   0.91134
+                                       pH  =   7.326      Charge balance
+                                       pe  =  10.569      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm,  25°C)  = 18310
+                          Density (g/cm³)  =   1.00527
+                               Volume (L)  =   1.00578
+                        Viscosity (mPa s)  =   0.91372
                         Activity of water  =   0.994
-                 Ionic strength (mol/kgw)  =   2.085e-01
+                 Ionic strength (mol/kgw)  =   2.068e-01
                        Mass of water (kg)  =   1.000e+00
                  Total alkalinity (eq/kg)  =   3.026e-03
                        Total CO2 (mol/kg)  =   3.207e-03
                          Temperature (°C)  =  25.00
                   Electrical balance (eq)  =   2.390e-04
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.06
-                               Iterations  =  14
+ Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.07
+                               Iterations  =  16
                                   Total H  = 1.110131e+02
                                   Total O  = 5.554965e+01
 
@@ -408,100 +411,102 @@ Mixture 1.
                                                Log       Log       Log    mole V
    Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
-   OH-             3.070e-07   2.160e-07    -6.513    -6.666    -0.153     -3.48
-   H+              5.852e-08   4.658e-08    -7.233    -7.332    -0.099      0.00
+   OH-             3.025e-07   2.130e-07    -6.519    -6.672    -0.152     -3.48
+   H+              5.933e-08   4.724e-08    -7.227    -7.326    -0.099      0.00
    H2O             5.551e+01   9.941e-01     1.744    -0.003     0.000     18.07
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -119.973  -119.952     0.021     35.46
+   CH4             0.000e+00   0.000e+00  -122.465  -122.445     0.021     35.46
 C(4)          3.207e-03
-   HCO3-           2.657e-03   1.976e-03    -2.576    -2.704    -0.129     25.45
-   CO2             2.017e-04   2.082e-04    -3.695    -3.682     0.014     34.43
-   MgHCO3+         1.592e-04   1.139e-04    -3.798    -3.944    -0.146      5.72
-   NaHCO3          1.274e-04   1.422e-04    -3.895    -3.847     0.048     28.00
-   CaHCO3+         4.217e-05   3.180e-05    -4.375    -4.498    -0.123      9.88
-   MgCO3           8.913e-06   9.351e-06    -5.050    -5.029     0.021    -17.09
-   CO3-2           6.506e-06   1.989e-06    -5.187    -5.701    -0.515     -2.16
-   CaCO3           4.019e-06   4.216e-06    -5.396    -5.375     0.021    -14.60
-   (CO2)2          7.580e-10   7.953e-10    -9.120    -9.099     0.021     68.87
+   HCO3-           2.617e-03   1.947e-03    -2.582    -2.711    -0.128     25.15
+   CO2             2.016e-04   2.080e-04    -3.696    -3.682     0.014     34.43
+   NaHCO3          1.641e-04   1.805e-04    -3.785    -3.743     0.041     31.73
+   MgHCO3+         1.612e-04   1.154e-04    -3.793    -3.938    -0.145      5.72
+   CaHCO3+         4.236e-05   3.196e-05    -4.373    -4.495    -0.122      9.88
+   MgCO3           8.908e-06   9.342e-06    -5.050    -5.030     0.021    -17.09
+   CO3-2           6.305e-06   1.933e-06    -5.200    -5.714    -0.514     -2.19
+   CaCO3           3.984e-06   4.178e-06    -5.400    -5.379     0.021    -14.60
+   KHCO3           1.917e-06   1.926e-06    -5.717    -5.715     0.002     41.03
+   (CO2)2          7.575e-10   7.944e-10    -9.121    -9.100     0.021     68.87
 Ca            4.350e-03
-   Ca+2            3.970e-03   1.262e-03    -2.401    -2.899    -0.498    -17.20
-   CaSO4           3.335e-04   3.499e-04    -3.477    -3.456     0.021      7.50
-   CaHCO3+         4.217e-05   3.180e-05    -4.375    -4.498    -0.123      9.88
-   CaCO3           4.019e-06   4.216e-06    -5.396    -5.375     0.021    -14.60
-   CaOH+           6.000e-09   4.469e-09    -8.222    -8.350    -0.128     (0)  
-   CaHSO4+         1.439e-10   1.071e-10    -9.842    -9.970    -0.128     (0)  
+   Ca+2            4.041e-03   1.287e-03    -2.394    -2.891    -0.497    -17.20
+   CaSO4           2.631e-04   2.759e-04    -3.580    -3.559     0.021      7.50
+   CaHCO3+         4.236e-05   3.196e-05    -4.373    -4.495    -0.122      9.88
+   CaCO3           3.984e-06   4.178e-06    -5.400    -5.379     0.021    -14.60
+   CaOH+           6.031e-09   4.494e-09    -8.220    -8.347    -0.128     (0)  
+   CaHSO4+         1.150e-10   8.567e-11    -9.939   -10.067    -0.128     (0)  
 Cl            1.697e-01
-   Cl-             1.697e-01   1.209e-01    -0.770    -0.917    -0.147     18.47
-   HCl             1.582e-09   1.940e-09    -8.801    -8.712     0.089     (0)  
-H(0)          9.199e-39
-   H2              4.600e-39   4.826e-39   -38.337   -38.316     0.021     28.61
+   Cl-             1.697e-01   1.210e-01    -0.770    -0.917    -0.147     18.46
+   HCl             1.608e-09   1.970e-09    -8.794    -8.706     0.088     (0)  
+H(0)          2.192e-39
+   H2              1.096e-39   1.149e-39   -38.960   -38.940     0.021     28.61
 K             3.173e-03
-   K+              3.152e-03   2.233e-03    -2.501    -2.651    -0.150      9.35
-   KSO4-           2.180e-05   1.280e-05    -4.662    -4.893    -0.231     28.29
+   K+              3.122e-03   2.214e-03    -2.506    -2.655    -0.149      9.35
+   KSO4-           4.986e-05   4.062e-05    -4.302    -4.391    -0.089     14.03
+   KHCO3           1.917e-06   1.926e-06    -5.717    -5.715     0.002     41.03
 Mg            1.652e-02
-   Mg+2            1.450e-02   4.926e-03    -1.839    -2.307    -0.469    -20.91
-   MgSO4           1.827e-03   2.012e-03    -2.738    -2.696     0.042     -0.83
-   MgHCO3+         1.592e-04   1.139e-04    -3.798    -3.944    -0.146      5.72
-   Mg(SO4)2-2      2.876e-05   1.033e-05    -4.541    -4.986    -0.445     44.98
-   MgCO3           8.913e-06   9.351e-06    -5.050    -5.029     0.021    -17.09
-   MgOH+           5.008e-07   3.817e-07    -6.300    -6.418    -0.118     (0)  
+   Mg+2            1.488e-02   5.065e-03    -1.827    -2.295    -0.468    -20.91
+   MgSO4           1.454e-03   1.599e-03    -2.838    -2.796     0.041     -7.92
+   MgHCO3+         1.612e-04   1.154e-04    -3.793    -3.938    -0.145      5.72
+   Mg(SO4)2-2      1.764e-05   6.350e-06    -4.753    -5.197    -0.444     24.64
+   MgCO3           8.908e-06   9.342e-06    -5.050    -5.030     0.021    -17.09
+   MgOH+           5.074e-07   3.870e-07    -6.295    -6.412    -0.118     (0)  
 Na            1.456e-01
-   Na+             1.444e-01   1.077e-01    -0.841    -0.968    -0.127     -0.92
-   NaSO4-          1.121e-03   6.560e-04    -2.950    -3.183    -0.233     17.35
-   NaHCO3          1.274e-04   1.422e-04    -3.895    -3.847     0.048     28.00
-   NaOH            2.217e-18   2.326e-18   -17.654   -17.633     0.021     (0)  
-O(0)          3.372e-16
-   O2              1.686e-16   1.769e-16   -15.773   -15.752     0.021     30.40
+   Na+             1.427e-01   1.065e-01    -0.846    -0.973    -0.127     -0.92
+   NaSO4-          2.801e-03   2.089e-03    -2.553    -2.680    -0.127     -0.72
+   NaHCO3          1.641e-04   1.805e-04    -3.785    -3.743     0.041     31.73
+   NaOH            2.162e-18   2.267e-18   -17.665   -17.645     0.021     (0)  
+O(0)          5.947e-15
+   O2              2.973e-15   3.119e-15   -14.527   -14.506     0.021     30.40
 S(-2)         0.000e+00
-   HS-             0.000e+00   0.000e+00  -116.991  -117.144    -0.153     21.00
-   H2S             0.000e+00   0.000e+00  -117.555  -117.534     0.021     36.27
-   S-2             0.000e+00   0.000e+00  -122.198  -122.730    -0.532     (0)  
-   (H2S)2          0.000e+00   0.000e+00  -236.368  -236.347     0.021     30.09
+   HS-             0.000e+00   0.000e+00  -119.590  -119.742    -0.152     21.00
+   H2S             0.000e+00   0.000e+00  -120.147  -120.126     0.021     36.27
+   S-2             0.000e+00   0.000e+00  -124.804  -125.335    -0.531     (0)  
+   (H2S)2          0.000e+00   0.000e+00  -241.552  -241.531     0.021     30.09
 S(6)          8.777e-03
-   SO4-2           5.416e-03   1.560e-03    -2.266    -2.807    -0.541     16.39
-   MgSO4           1.827e-03   2.012e-03    -2.738    -2.696     0.042     -0.83
-   NaSO4-          1.121e-03   6.560e-04    -2.950    -3.183    -0.233     17.35
-   CaSO4           3.335e-04   3.499e-04    -3.477    -3.456     0.021      7.50
-   Mg(SO4)2-2      2.876e-05   1.033e-05    -4.541    -4.986    -0.445     44.98
-   KSO4-           2.180e-05   1.280e-05    -4.662    -4.893    -0.231     28.29
-   HSO4-           9.484e-09   7.063e-09    -8.023    -8.151    -0.128     40.66
-   CaHSO4+         1.439e-10   1.071e-10    -9.842    -9.970    -0.128     (0)  
+   SO4-2           4.174e-03   1.206e-03    -2.379    -2.919    -0.539     28.42
+   NaSO4-          2.801e-03   2.089e-03    -2.553    -2.680    -0.127     -0.72
+   MgSO4           1.454e-03   1.599e-03    -2.838    -2.796     0.041     -7.92
+   CaSO4           2.631e-04   2.759e-04    -3.580    -3.559     0.021      7.50
+   KSO4-           4.986e-05   4.062e-05    -4.302    -4.391    -0.089     14.03
+   Mg(SO4)2-2      1.764e-05   6.350e-06    -4.753    -5.197    -0.444     24.64
+   HSO4-           7.433e-09   5.538e-09    -8.129    -8.257    -0.128     40.66
+   CaHSO4+         1.150e-10   8.567e-11    -9.939   -10.067    -0.128     (0)  
 Si            2.215e-05
-   H4SiO4          2.205e-05   2.313e-05    -4.657    -4.636     0.021     52.08
-   H3SiO4-         1.024e-07   7.322e-08    -6.990    -7.135    -0.146     28.37
-   H2SiO4-2        3.497e-13   1.069e-13   -12.456   -12.971    -0.515     (0)  
+   H4SiO4          2.205e-05   2.312e-05    -4.657    -4.636     0.021     52.08
+   H3SiO4-         1.008e-07   7.217e-08    -6.996    -7.142    -0.145     28.37
+   H2SiO4-2        3.390e-13   1.039e-13   -12.470   -12.983    -0.514     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
-  Anhydrite        -1.43     -5.71   -4.28  CaSO4
-  Aragonite        -0.26     -8.60   -8.34  CaCO3
-  Arcanite         -6.23     -8.11   -1.88  K2SO4
+  Anhydrite        -1.53     -5.81   -4.28  CaSO4
+  Aragonite        -0.27     -8.60   -8.34  CaCO3
+  Arcanite         -6.35     -8.23   -1.88  K2SO4
   Calcite          -0.12     -8.60   -8.48  CaCO3
-  CH4(g)         -117.15   -119.95   -2.80  CH4
+  CH4(g)         -119.64   -122.44   -2.80  CH4
   Chalcedony       -1.08     -4.63   -3.55  SiO2
   Chrysotile       -4.41     27.79   32.20  Mg3Si2O5(OH)4
   CO2(g)           -2.21     -3.68   -1.47  CO2
   Dolomite          0.47    -16.61  -17.08  CaMg(CO3)2
-  Epsomite         -3.39     -5.13   -1.74  MgSO4:7H2O
-  Gypsum           -1.13     -5.71   -4.58  CaSO4:2H2O
-  H2(g)           -35.22    -38.32   -3.10  H2
+  Epsomite         -3.49     -5.23   -1.74  MgSO4:7H2O
+  Gypsum           -1.23     -5.81   -4.58  CaSO4:2H2O
+  H2(g)           -35.84    -38.94   -3.10  H2
   H2O(g)           -1.51     -0.00    1.50  H2O
-  H2S(g)         -116.54   -124.48   -7.94  H2S
+  H2S(g)         -119.13   -127.07   -7.94  H2S
   Halite           -3.46     -1.89    1.57  NaCl
-  Hexahydrite      -3.56     -5.13   -1.57  MgSO4:6H2O
-  Kieserite        -3.96     -5.12   -1.16  MgSO4:H2O
-  Mirabilite       -3.53     -4.77   -1.24  Na2SO4:10H2O
-  O2(g)           -12.86    -15.75   -2.89  O2
+  Hexahydrite      -3.66     -5.23   -1.57  MgSO4:6H2O
+  Kieserite        -4.06     -5.22   -1.16  MgSO4:H2O
+  Mirabilite       -3.65     -4.89   -1.24  Na2SO4:10H2O
+  O2(g)           -11.61    -14.51   -2.89  O2
   Quartz           -0.65     -4.63   -3.98  SiO2
   Sepiolite        -4.95     10.81   15.76  Mg2Si3O7.5OH:3H2O
   Sepiolite(d)     -7.85     10.81   18.66  Mg2Si3O7.5OH:3H2O
   SiO2(a)          -1.92     -4.63   -2.71  SiO2
-  Sulfur          -87.25    -82.37    4.88  S
+  Sulfur          -89.22    -84.34    4.88  S
   Sylvite          -4.47     -3.57    0.90  KCl
-  Talc             -2.86     18.54   21.40  Mg3Si4O10(OH)2
-  Thenardite       -4.44     -4.74   -0.30  Na2SO4
+  Talc             -2.86     18.53   21.40  Mg3Si4O10(OH)2
+  Thenardite       -4.56     -4.86   -0.30  Na2SO4
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -540,39 +545,39 @@ Using pure phase assemblage 1.
                                                       Moles in assemblage
 Phase               SI  log IAP  log K(T, P)   Initial       Final       Delta
 
-Calcite           0.00    -8.48     -8.48    1.000e+01   9.985e+00  -1.538e-02
-Dolomite          0.00   -17.08    -17.08    1.000e+01   1.001e+01   7.764e-03
+Calcite           0.00    -8.48     -8.48    1.000e+01   9.985e+00  -1.546e-02
+Dolomite         -0.00   -17.08    -17.08    1.000e+01   1.001e+01   7.807e-03
 
 -----------------------------Solution composition------------------------------
 
 	Elements           Molality       Moles
 
-	C                 3.056e-03   3.056e-03
-	Ca                1.196e-02   1.196e-02
+	C                 3.057e-03   3.057e-03
+	Ca                1.201e-02   1.201e-02
 	Cl                1.697e-01   1.697e-01
 	K                 3.173e-03   3.173e-03
-	Mg                8.756e-03   8.756e-03
+	Mg                8.713e-03   8.713e-03
 	Na                1.456e-01   1.456e-01
 	S                 8.777e-03   8.777e-03
 	Si                2.215e-05   2.215e-05
 
 ----------------------------Description of solution----------------------------
 
-                                       pH  =   7.057      Charge balance
-                                       pe  =  10.649      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  25°C)  = 18495
-                          Density (g/cm³)  =   1.00533
-                               Volume (L)  =   1.00583
-                        Viscosity (mPa s)  =   0.91039
+                                       pH  =   7.052      Charge balance
+                                       pe  =  -1.301      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm,  25°C)  = 18477
+                          Density (g/cm³)  =   1.00534
+                               Volume (L)  =   1.00582
+                        Viscosity (mPa s)  =   0.91245
                         Activity of water  =   0.994
-                 Ionic strength (mol/kgw)  =   2.089e-01
+                 Ionic strength (mol/kgw)  =   2.070e-01
                        Mass of water (kg)  =   1.000e+00
-                 Total alkalinity (eq/kg)  =   2.723e-03
-                       Total CO2 (mol/kg)  =   3.056e-03
+                 Total alkalinity (eq/kg)  =   2.725e-03
+                       Total CO2 (mol/kg)  =   3.057e-03
                          Temperature (°C)  =  25.00
                   Electrical balance (eq)  =   2.390e-04
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.06
-                               Iterations  =   5
+ Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.07
+                               Iterations  =  16
                                   Total H  = 1.110131e+02
                                   Total O  = 5.554920e+01
 
@@ -581,100 +586,102 @@ Dolomite          0.00   -17.08    -17.08    1.000e+01   1.001e+01   7.764e-03
                                                Log       Log       Log    mole V
    Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
-   OH-             1.631e-07   1.147e-07    -6.788    -6.940    -0.153     -3.48
-   H+              1.102e-07   8.770e-08    -6.958    -7.057    -0.099      0.00
+   OH-             1.612e-07   1.135e-07    -6.793    -6.945    -0.152     -3.48
+   H+              1.113e-07   8.865e-08    -6.953    -7.052    -0.099      0.00
    H2O             5.551e+01   9.941e-01     1.744    -0.003     0.000     18.07
-C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -120.722  -120.701     0.021     35.46
-C(4)          3.056e-03
-   HCO3-           2.405e-03   1.788e-03    -2.619    -2.748    -0.129     25.45
-   CO2             3.436e-04   3.547e-04    -3.464    -3.450     0.014     34.43
-   NaHCO3          1.152e-04   1.287e-04    -3.938    -3.890     0.048     28.00
-   CaHCO3+         1.048e-04   7.901e-05    -3.980    -4.102    -0.123      9.88
-   MgHCO3+         7.615e-05   5.445e-05    -4.118    -4.264    -0.146      5.72
-   CaCO3           5.302e-06   5.563e-06    -5.276    -5.255     0.021    -14.60
-   CO3-2           3.130e-06   9.562e-07    -5.505    -6.019    -0.515     -2.15
-   MgCO3           2.263e-06   2.375e-06    -5.645    -5.624     0.021    -17.09
-   (CO2)2          2.201e-09   2.309e-09    -8.657    -8.637     0.021     68.87
-Ca            1.196e-02
-   Ca+2            1.090e-02   3.463e-03    -1.962    -2.461    -0.498    -17.20
-   CaSO4           9.480e-04   9.947e-04    -3.023    -3.002     0.021      7.50
-   CaHCO3+         1.048e-04   7.901e-05    -3.980    -4.102    -0.123      9.88
-   CaCO3           5.302e-06   5.563e-06    -5.276    -5.255     0.021    -14.60
-   CaOH+           8.748e-09   6.515e-09    -8.058    -8.186    -0.128     (0)  
-   CaHSO4+         7.700e-10   5.734e-10    -9.113    -9.242    -0.128     (0)  
+C(-4)         8.153e-26
+   CH4             8.153e-26   8.551e-26   -25.089   -25.068     0.021     35.46
+C(4)          3.057e-03
+   HCO3-           2.370e-03   1.764e-03    -2.625    -2.754    -0.128     25.15
+   CO2             3.427e-04   3.536e-04    -3.465    -3.451     0.014     34.43
+   NaHCO3          1.486e-04   1.634e-04    -3.828    -3.787     0.041     31.73
+   CaHCO3+         1.059e-04   7.987e-05    -3.975    -4.098    -0.122      9.88
+   MgHCO3+         7.690e-05   5.504e-05    -4.114    -4.259    -0.145      5.72
+   CaCO3           5.304e-06   5.563e-06    -5.275    -5.255     0.021    -14.60
+   CO3-2           3.045e-06   9.330e-07    -5.516    -6.030    -0.514     -2.19
+   MgCO3           2.264e-06   2.375e-06    -5.645    -5.624     0.021    -17.09
+   KHCO3           1.735e-06   1.743e-06    -5.761    -5.759     0.002     41.03
+   (CO2)2          2.188e-09   2.295e-09    -8.660    -8.639     0.021     68.87
+Ca            1.201e-02
+   Ca+2            1.115e-02   3.550e-03    -1.953    -2.450    -0.497    -17.20
+   CaSO4           7.461e-04   7.826e-04    -3.127    -3.106     0.021      7.50
+   CaHCO3+         1.059e-04   7.987e-05    -3.975    -4.098    -0.122      9.88
+   CaCO3           5.304e-06   5.563e-06    -5.275    -5.255     0.021    -14.60
+   CaOH+           8.866e-09   6.606e-09    -8.052    -8.180    -0.128     (0)  
+   CaHSO4+         6.121e-10   4.560e-10    -9.213    -9.341    -0.128     (0)  
 Cl            1.697e-01
-   Cl-             1.697e-01   1.209e-01    -0.770    -0.918    -0.147     18.47
-   HCl             2.976e-09   3.652e-09    -8.526    -8.437     0.089     (0)  
-H(0)          5.232e-39
-   H2              2.616e-39   2.745e-39   -38.582   -38.561     0.021     28.61
+   Cl-             1.697e-01   1.210e-01    -0.770    -0.917    -0.147     18.47
+   HCl             3.017e-09   3.696e-09    -8.520    -8.432     0.088     (0)  
+H(0)          4.240e-15
+   H2              2.120e-15   2.223e-15   -14.674   -14.653     0.021     28.61
 K             3.173e-03
-   K+              3.151e-03   2.232e-03    -2.502    -2.651    -0.150      9.35
-   KSO4-           2.258e-05   1.325e-05    -4.646    -4.878    -0.231     28.30
-Mg            8.756e-03
-   Mg+2            7.661e-03   2.602e-03    -2.116    -2.585    -0.469    -20.91
-   MgSO4           9.996e-04   1.101e-03    -3.000    -2.958     0.042     -0.83
-   MgHCO3+         7.615e-05   5.445e-05    -4.118    -4.264    -0.146      5.72
-   Mg(SO4)2-2      1.631e-05   5.855e-06    -4.788    -5.232    -0.445     44.98
-   MgCO3           2.263e-06   2.375e-06    -5.645    -5.624     0.021    -17.09
-   MgOH+           1.405e-07   1.071e-07    -6.852    -6.970    -0.118     (0)  
+   K+              3.120e-03   2.213e-03    -2.506    -2.655    -0.149      9.35
+   KSO4-           5.125e-05   4.174e-05    -4.290    -4.379    -0.089     14.03
+   KHCO3           1.735e-06   1.743e-06    -5.761    -5.759     0.002     41.03
+Mg            8.713e-03
+   Mg+2            7.837e-03   2.667e-03    -2.106    -2.574    -0.468    -20.91
+   MgSO4           7.871e-04   8.658e-04    -3.104    -3.063     0.041     -7.92
+   MgHCO3+         7.690e-05   5.504e-05    -4.114    -4.259    -0.145      5.72
+   Mg(SO4)2-2      9.826e-06   3.536e-06    -5.008    -5.452    -0.444     24.65
+   MgCO3           2.264e-06   2.375e-06    -5.645    -5.624     0.021    -17.09
+   MgOH+           1.424e-07   1.086e-07    -6.846    -6.964    -0.118     (0)  
 Na            1.456e-01
-   Na+             1.443e-01   1.076e-01    -0.841    -0.968    -0.127     -0.92
-   NaSO4-          1.162e-03   6.792e-04    -2.935    -3.168    -0.233     17.35
-   NaHCO3          1.152e-04   1.287e-04    -3.938    -3.890     0.048     28.00
-   NaOH            1.177e-18   1.235e-18   -17.929   -17.908     0.021     (0)  
-O(0)          1.042e-15
-   O2              5.211e-16   5.468e-16   -15.283   -15.262     0.021     30.40
-S(-2)         0.000e+00
-   HS-             0.000e+00   0.000e+00  -117.682  -117.834    -0.153     21.00
-   H2S             0.000e+00   0.000e+00  -117.971  -117.950     0.021     36.27
-   S-2             0.000e+00   0.000e+00  -123.163  -123.695    -0.533     (0)  
-   (H2S)2          0.000e+00   0.000e+00  -237.199  -237.178     0.021     30.09
+   Na+             1.426e-01   1.064e-01    -0.846    -0.973    -0.127     -0.92
+   NaSO4-          2.879e-03   2.147e-03    -2.541    -2.668    -0.127     -0.72
+   NaHCO3          1.486e-04   1.634e-04    -3.828    -3.787     0.041     31.73
+   NaOH            1.151e-18   1.208e-18   -17.939   -17.918     0.021     (0)  
+O(0)          0.000e+00
+   O2              0.000e+00   0.000e+00   -63.100   -63.079     0.021     30.40
+S(-2)         1.056e-22
+   HS-             6.946e-23   4.891e-23   -22.158   -22.311    -0.152     21.00
+   H2S             3.615e-23   3.791e-23   -22.442   -22.421     0.021     36.27
+   S-2             2.264e-28   6.663e-29   -27.645   -28.176    -0.531     (0)  
+   (H2S)2          0.000e+00   0.000e+00   -46.141   -46.121     0.021     30.09
 S(6)          8.777e-03
-   SO4-2           5.613e-03   1.615e-03    -2.251    -2.792    -0.541     16.39
-   NaSO4-          1.162e-03   6.792e-04    -2.935    -3.168    -0.233     17.35
-   MgSO4           9.996e-04   1.101e-03    -3.000    -2.958     0.042     -0.83
-   CaSO4           9.480e-04   9.947e-04    -3.023    -3.002     0.021      7.50
-   KSO4-           2.258e-05   1.325e-05    -4.646    -4.878    -0.231     28.30
-   Mg(SO4)2-2      1.631e-05   5.855e-06    -4.788    -5.232    -0.445     44.98
-   HSO4-           1.849e-08   1.377e-08    -7.733    -7.861    -0.128     40.66
-   CaHSO4+         7.700e-10   5.734e-10    -9.113    -9.242    -0.128     (0)  
+   SO4-2           4.294e-03   1.240e-03    -2.367    -2.907    -0.540     28.43
+   NaSO4-          2.879e-03   2.147e-03    -2.541    -2.668    -0.127     -0.72
+   MgSO4           7.871e-04   8.658e-04    -3.104    -3.063     0.041     -7.92
+   CaSO4           7.461e-04   7.826e-04    -3.127    -3.106     0.021      7.50
+   KSO4-           5.125e-05   4.174e-05    -4.290    -4.379    -0.089     14.03
+   Mg(SO4)2-2      9.826e-06   3.536e-06    -5.008    -5.452    -0.444     24.65
+   HSO4-           1.434e-08   1.069e-08    -7.843    -7.971    -0.128     40.66
+   CaHSO4+         6.121e-10   4.560e-10    -9.213    -9.341    -0.128     (0)  
 Si            2.215e-05
-   H4SiO4          2.209e-05   2.318e-05    -4.656    -4.635     0.021     52.08
-   H3SiO4-         5.450e-08   3.897e-08    -7.264    -7.409    -0.146     28.38
-   H2SiO4-2        9.894e-14   3.023e-14   -13.005   -13.520    -0.515     (0)  
+   H4SiO4          2.209e-05   2.317e-05    -4.656    -4.635     0.021     52.08
+   H3SiO4-         5.385e-08   3.854e-08    -7.269    -7.414    -0.145     28.37
+   H2SiO4-2        9.651e-14   2.957e-14   -13.015   -13.529    -0.514     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
-  Anhydrite        -0.97     -5.25   -4.28  CaSO4
+  Anhydrite        -1.08     -5.36   -4.28  CaSO4
   Aragonite        -0.14     -8.48   -8.34  CaCO3
-  Arcanite         -6.21     -8.09   -1.88  K2SO4
+  Arcanite         -6.34     -8.22   -1.88  K2SO4
   Calcite           0.00     -8.48   -8.48  CaCO3
-  CH4(g)         -117.90   -120.70   -2.80  CH4
+  CH4(g)          -22.27    -25.07   -2.80  CH4
   Chalcedony       -1.08     -4.63   -3.55  SiO2
-  Chrysotile       -6.89     25.32   32.20  Mg3Si2O5(OH)4
+  Chrysotile       -6.88     25.32   32.20  Mg3Si2O5(OH)4
   CO2(g)           -1.98     -3.45   -1.47  CO2
-  Dolomite          0.00    -17.08  -17.08  CaMg(CO3)2
-  Epsomite         -3.66     -5.39   -1.74  MgSO4:7H2O
-  Gypsum           -0.68     -5.26   -4.58  CaSO4:2H2O
-  H2(g)           -35.46    -38.56   -3.10  H2
+  Dolomite         -0.00    -17.08  -17.08  CaMg(CO3)2
+  Epsomite         -3.76     -5.50   -1.74  MgSO4:7H2O
+  Gypsum           -0.78     -5.36   -4.58  CaSO4:2H2O
+  H2(g)           -11.55    -14.65   -3.10  H2
   H2O(g)           -1.51     -0.00    1.50  H2O
-  H2S(g)         -116.96   -124.89   -7.94  H2S
+  H2S(g)          -21.43    -29.36   -7.94  H2S
   Halite           -3.46     -1.89    1.57  NaCl
-  Hexahydrite      -3.83     -5.39   -1.57  MgSO4:6H2O
-  Kieserite        -4.22     -5.38   -1.16  MgSO4:H2O
-  Mirabilite       -3.51     -4.75   -1.24  Na2SO4:10H2O
-  O2(g)           -12.37    -15.26   -2.89  O2
+  Hexahydrite      -3.93     -5.50   -1.57  MgSO4:6H2O
+  Kieserite        -4.32     -5.48   -1.16  MgSO4:H2O
+  Mirabilite       -3.64     -4.88   -1.24  Na2SO4:10H2O
+  O2(g)           -60.19    -63.08   -2.89  O2
   Quartz           -0.65     -4.63   -3.98  SiO2
   Sepiolite        -6.60      9.16   15.76  Mg2Si3O7.5OH:3H2O
   Sepiolite(d)     -9.50      9.16   18.66  Mg2Si3O7.5OH:3H2O
   SiO2(a)          -1.92     -4.63   -2.71  SiO2
-  Sulfur          -87.42    -82.54    4.88  S
+  Sulfur          -15.80    -10.92    4.88  S
   Sylvite          -4.47     -3.57    0.90  KCl
   Talc             -5.34     16.06   21.40  Mg3Si4O10(OH)2
-  Thenardite       -4.43     -4.73   -0.30  Na2SO4
+  Thenardite       -4.55     -4.85   -0.30  Na2SO4
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -712,14 +719,14 @@ Using pure phase assemblage 2.
                                                       Moles in assemblage
 Phase               SI  log IAP  log K(T, P)   Initial       Final       Delta
 
-Calcite           0.00    -8.48     -8.48    1.000e+01   1.000e+01  -4.542e-05
+Calcite           0.00    -8.48     -8.48    1.000e+01   1.000e+01  -4.676e-05
 
 -----------------------------Solution composition------------------------------
 
 	Elements           Molality       Moles
 
-	C                 3.252e-03   3.252e-03
-	Ca                4.396e-03   4.395e-03
+	C                 3.254e-03   3.254e-03
+	Ca                4.397e-03   4.397e-03
 	Cl                1.697e-01   1.697e-01
 	K                 3.173e-03   3.173e-03
 	Mg                1.652e-02   1.652e-02
@@ -729,21 +736,21 @@ Calcite           0.00    -8.48     -8.48    1.000e+01   1.000e+01  -4.542e-05
 
 ----------------------------Description of solution----------------------------
 
-                                       pH  =   7.437      Charge balance
-                                       pe  =  10.272      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  25°C)  = 18414
-                          Density (g/cm³)  =   1.00526
-                               Volume (L)  =   1.00579
-                        Viscosity (mPa s)  =   0.91136
+                                       pH  =   7.434      Charge balance
+                                       pe  =  -1.771      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm,  25°C)  = 18314
+                          Density (g/cm³)  =   1.00527
+                               Volume (L)  =   1.00578
+                        Viscosity (mPa s)  =   0.91380
                         Activity of water  =   0.994
-                 Ionic strength (mol/kgw)  =   2.086e-01
+                 Ionic strength (mol/kgw)  =   2.069e-01
                        Mass of water (kg)  =   1.000e+00
-                 Total alkalinity (eq/kg)  =   3.116e-03
-                       Total CO2 (mol/kg)  =   3.252e-03
+                 Total alkalinity (eq/kg)  =   3.119e-03
+                       Total CO2 (mol/kg)  =   3.254e-03
                          Temperature (°C)  =  25.00
                   Electrical balance (eq)  =   2.390e-04
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.06
-                               Iterations  =   3
+ Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.07
+                               Iterations  =  15
                                   Total H  = 1.110131e+02
                                   Total O  = 5.554979e+01
 
@@ -752,100 +759,102 @@ Calcite           0.00    -8.48     -8.48    1.000e+01   1.000e+01  -4.542e-05
                                                Log       Log       Log    mole V
    Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
-   OH-             3.910e-07   2.751e-07    -6.408    -6.561    -0.153     -3.48
-   H+              4.596e-08   3.658e-08    -7.338    -7.437    -0.099      0.00
+   OH-             3.883e-07   2.734e-07    -6.411    -6.563    -0.152     -3.48
+   H+              4.622e-08   3.680e-08    -7.335    -7.434    -0.099      0.00
    H2O             5.551e+01   9.941e-01     1.744    -0.003     0.000     18.07
-C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -121.070  -121.050     0.021     35.46
-C(4)          3.252e-03
-   HCO3-           2.727e-03   2.027e-03    -2.564    -2.693    -0.129     25.45
-   MgHCO3+         1.633e-04   1.168e-04    -3.787    -3.933    -0.146      5.72
-   CO2             1.625e-04   1.677e-04    -3.789    -3.775     0.014     34.43
-   NaHCO3          1.307e-04   1.460e-04    -3.884    -3.836     0.048     28.00
-   CaHCO3+         4.370e-05   3.296e-05    -4.359    -4.482    -0.123      9.88
-   MgCO3           1.164e-05   1.221e-05    -4.934    -4.913     0.021    -17.09
-   CO3-2           8.503e-06   2.599e-06    -5.070    -5.585    -0.515     -2.16
-   CaCO3           5.302e-06   5.563e-06    -5.276    -5.255     0.021    -14.60
-   (CO2)2          4.923e-10   5.165e-10    -9.308    -9.287     0.021     68.87
-Ca            4.396e-03
-   Ca+2            4.010e-03   1.274e-03    -2.397    -2.895    -0.498    -17.20
-   CaSO4           3.367e-04   3.532e-04    -3.473    -3.452     0.021      7.50
-   CaHCO3+         4.370e-05   3.296e-05    -4.359    -4.482    -0.123      9.88
-   CaCO3           5.302e-06   5.563e-06    -5.276    -5.255     0.021    -14.60
-   CaOH+           7.715e-09   5.746e-09    -8.113    -8.241    -0.128     (0)  
-   CaHSO4+         1.140e-10   8.493e-11    -9.943   -10.071    -0.128     (0)  
+C(-4)         1.937e-25
+   CH4             1.937e-25   2.032e-25   -24.713   -24.692     0.021     35.46
+C(4)          3.254e-03
+   HCO3-           2.687e-03   1.999e-03    -2.571    -2.699    -0.128     25.15
+   NaHCO3          1.685e-04   1.854e-04    -3.773    -3.732     0.041     31.73
+   MgHCO3+         1.655e-04   1.184e-04    -3.781    -3.926    -0.145      5.72
+   CO2             1.613e-04   1.664e-04    -3.792    -3.779     0.014     34.43
+   CaHCO3+         4.394e-05   3.316e-05    -4.357    -4.479    -0.122      9.88
+   MgCO3           1.174e-05   1.231e-05    -4.930    -4.910     0.021    -17.09
+   CO3-2           8.314e-06   2.548e-06    -5.080    -5.594    -0.514     -2.19
+   CaCO3           5.304e-06   5.563e-06    -5.275    -5.255     0.021    -14.60
+   KHCO3           1.968e-06   1.977e-06    -5.706    -5.704     0.002     41.03
+   (CO2)2          4.848e-10   5.084e-10    -9.314    -9.294     0.021     68.87
+Ca            4.397e-03
+   Ca+2            4.082e-03   1.300e-03    -2.389    -2.886    -0.497    -17.20
+   CaSO4           2.656e-04   2.786e-04    -3.576    -3.555     0.021      7.50
+   CaHCO3+         4.394e-05   3.316e-05    -4.357    -4.479    -0.122      9.88
+   CaCO3           5.304e-06   5.563e-06    -5.275    -5.255     0.021    -14.60
+   CaOH+           7.820e-09   5.826e-09    -8.107    -8.235    -0.128     (0)  
+   CaHSO4+         9.045e-11   6.739e-11   -10.044   -10.171    -0.128     (0)  
 Cl            1.697e-01
-   Cl-             1.697e-01   1.209e-01    -0.770    -0.918    -0.147     18.47
-   HCl             1.242e-09   1.524e-09    -8.906    -8.817     0.089     (0)  
-H(0)          5.161e-39
-   H2              2.581e-39   2.708e-39   -38.588   -38.567     0.021     28.61
+   Cl-             1.697e-01   1.210e-01    -0.770    -0.917    -0.147     18.46
+   HCl             1.253e-09   1.534e-09    -8.902    -8.814     0.088     (0)  
+H(0)          6.355e-15
+   H2              3.178e-15   3.333e-15   -14.498   -14.477     0.021     28.61
 K             3.173e-03
-   K+              3.152e-03   2.233e-03    -2.501    -2.651    -0.150      9.35
-   KSO4-           2.179e-05   1.280e-05    -4.662    -4.893    -0.231     28.29
+   K+              3.122e-03   2.214e-03    -2.506    -2.655    -0.149      9.35
+   KSO4-           4.984e-05   4.060e-05    -4.302    -4.391    -0.089     14.03
+   KHCO3           1.968e-06   1.977e-06    -5.706    -5.704     0.002     41.03
 Mg            1.652e-02
-   Mg+2            1.449e-02   4.924e-03    -1.839    -2.308    -0.469    -20.91
-   MgSO4           1.826e-03   2.010e-03    -2.739    -2.697     0.042     -0.83
-   MgHCO3+         1.633e-04   1.168e-04    -3.787    -3.933    -0.146      5.72
-   Mg(SO4)2-2      2.873e-05   1.032e-05    -4.542    -4.986    -0.445     44.98
-   MgCO3           1.164e-05   1.221e-05    -4.934    -4.913     0.021    -17.09
-   MgOH+           6.374e-07   4.858e-07    -6.196    -6.314    -0.118     (0)  
+   Mg+2            1.487e-02   5.063e-03    -1.828    -2.296    -0.468    -20.91
+   MgSO4           1.452e-03   1.598e-03    -2.838    -2.797     0.041     -7.92
+   MgHCO3+         1.655e-04   1.184e-04    -3.781    -3.926    -0.145      5.72
+   Mg(SO4)2-2      1.763e-05   6.343e-06    -4.754    -5.198    -0.444     24.64
+   MgCO3           1.174e-05   1.231e-05    -4.930    -4.910     0.021    -17.09
+   MgOH+           6.511e-07   4.965e-07    -6.186    -6.304    -0.118     (0)  
 Na            1.456e-01
-   Na+             1.444e-01   1.077e-01    -0.841    -0.968    -0.127     -0.92
-   NaSO4-          1.121e-03   6.558e-04    -2.950    -3.183    -0.233     17.35
-   NaHCO3          1.307e-04   1.460e-04    -3.884    -3.836     0.048     28.00
-   NaOH            2.823e-18   2.962e-18   -17.549   -17.528     0.021     (0)  
-O(0)          1.071e-15
-   O2              5.356e-16   5.619e-16   -15.271   -15.250     0.021     30.40
-S(-2)         0.000e+00
-   HS-             0.000e+00   0.000e+00  -118.101  -118.253    -0.153     21.00
-   H2S             0.000e+00   0.000e+00  -118.769  -118.748     0.021     36.27
-   S-2             0.000e+00   0.000e+00  -123.202  -123.734    -0.532     (0)  
-   (H2S)2          0.000e+00   0.000e+00  -238.796  -238.775     0.021     30.09
+   Na+             1.427e-01   1.064e-01    -0.846    -0.973    -0.127     -0.92
+   NaSO4-          2.800e-03   2.089e-03    -2.553    -2.680    -0.127     -0.72
+   NaHCO3          1.685e-04   1.854e-04    -3.773    -3.732     0.041     31.73
+   NaOH            2.775e-18   2.910e-18   -17.557   -17.536     0.021     (0)  
+O(0)          0.000e+00
+   O2              0.000e+00   0.000e+00   -63.451   -63.431     0.021     30.40
+S(-2)         1.721e-22
+   HS-             1.415e-22   9.965e-23   -21.849   -22.002    -0.152     21.00
+   H2S             3.057e-23   3.207e-23   -22.515   -22.494     0.021     36.27
+   S-2             1.111e-27   3.270e-28   -26.954   -27.485    -0.531     (0)  
+   (H2S)2          0.000e+00   0.000e+00   -46.287   -46.266     0.021     30.09
 S(6)          8.777e-03
-   SO4-2           5.415e-03   1.559e-03    -2.266    -2.807    -0.541     16.39
-   MgSO4           1.826e-03   2.010e-03    -2.739    -2.697     0.042     -0.83
-   NaSO4-          1.121e-03   6.558e-04    -2.950    -3.183    -0.233     17.35
-   CaSO4           3.367e-04   3.532e-04    -3.473    -3.452     0.021      7.50
-   Mg(SO4)2-2      2.873e-05   1.032e-05    -4.542    -4.986    -0.445     44.98
-   KSO4-           2.179e-05   1.280e-05    -4.662    -4.893    -0.231     28.29
-   HSO4-           7.445e-09   5.545e-09    -8.128    -8.256    -0.128     40.66
-   CaHSO4+         1.140e-10   8.493e-11    -9.943   -10.071    -0.128     (0)  
+   SO4-2           4.174e-03   1.205e-03    -2.379    -2.919    -0.539     28.43
+   NaSO4-          2.800e-03   2.089e-03    -2.553    -2.680    -0.127     -0.72
+   MgSO4           1.452e-03   1.598e-03    -2.838    -2.797     0.041     -7.92
+   CaSO4           2.656e-04   2.786e-04    -3.576    -3.555     0.021      7.50
+   KSO4-           4.984e-05   4.060e-05    -4.302    -4.391    -0.089     14.03
+   Mg(SO4)2-2      1.763e-05   6.343e-06    -4.754    -5.198    -0.444     24.64
+   HSO4-           5.788e-09   4.313e-09    -8.237    -8.365    -0.128     40.66
+   CaHSO4+         9.045e-11   6.739e-11   -10.044   -10.171    -0.128     (0)  
 Si            2.215e-05
-   H4SiO4          2.202e-05   2.310e-05    -4.657    -4.636     0.021     52.08
-   H3SiO4-         1.302e-07   9.311e-08    -6.885    -7.031    -0.146     28.37
-   H2SiO4-2        5.664e-13   1.732e-13   -12.247   -12.762    -0.515     (0)  
+   H4SiO4          2.202e-05   2.309e-05    -4.657    -4.637     0.021     52.08
+   H3SiO4-         1.293e-07   9.252e-08    -6.889    -7.034    -0.145     28.37
+   H2SiO4-2        5.580e-13   1.710e-13   -12.253   -12.767    -0.514     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
-  Anhydrite        -1.42     -5.70   -4.28  CaSO4
+  Anhydrite        -1.53     -5.81   -4.28  CaSO4
   Aragonite        -0.14     -8.48   -8.34  CaCO3
-  Arcanite         -6.23     -8.11   -1.88  K2SO4
+  Arcanite         -6.35     -8.23   -1.88  K2SO4
   Calcite           0.00     -8.48   -8.48  CaCO3
-  CH4(g)         -118.25   -121.05   -2.80  CH4
+  CH4(g)          -21.89    -24.69   -2.80  CH4
   Chalcedony       -1.08     -4.63   -3.55  SiO2
-  Chrysotile       -3.78     28.42   32.20  Mg3Si2O5(OH)4
+  Chrysotile       -3.76     28.44   32.20  Mg3Si2O5(OH)4
   CO2(g)           -2.31     -3.78   -1.47  CO2
   Dolomite          0.71    -16.37  -17.08  CaMg(CO3)2
-  Epsomite         -3.39     -5.13   -1.74  MgSO4:7H2O
-  Gypsum           -1.12     -5.71   -4.58  CaSO4:2H2O
-  H2(g)           -35.47    -38.57   -3.10  H2
+  Epsomite         -3.49     -5.23   -1.74  MgSO4:7H2O
+  Gypsum           -1.23     -5.81   -4.58  CaSO4:2H2O
+  H2(g)           -11.38    -14.48   -3.10  H2
   H2O(g)           -1.51     -0.00    1.50  H2O
-  H2S(g)         -117.75   -125.69   -7.94  H2S
+  H2S(g)          -21.50    -29.44   -7.94  H2S
   Halite           -3.46     -1.89    1.57  NaCl
-  Hexahydrite      -3.56     -5.13   -1.57  MgSO4:6H2O
-  Kieserite        -3.96     -5.12   -1.16  MgSO4:H2O
-  Mirabilite       -3.53     -4.77   -1.24  Na2SO4:10H2O
-  O2(g)           -12.36    -15.25   -2.89  O2
+  Hexahydrite      -3.66     -5.23   -1.57  MgSO4:6H2O
+  Kieserite        -4.06     -5.22   -1.16  MgSO4:H2O
+  Mirabilite       -3.65     -4.89   -1.24  Na2SO4:10H2O
+  O2(g)           -60.54    -63.43   -2.89  O2
   Quartz           -0.65     -4.63   -3.98  SiO2
-  Sepiolite        -4.54     11.22   15.76  Mg2Si3O7.5OH:3H2O
-  Sepiolite(d)     -7.44     11.22   18.66  Mg2Si3O7.5OH:3H2O
+  Sepiolite        -4.52     11.24   15.76  Mg2Si3O7.5OH:3H2O
+  Sepiolite(d)     -7.42     11.24   18.66  Mg2Si3O7.5OH:3H2O
   SiO2(a)          -1.92     -4.63   -2.71  SiO2
-  Sulfur          -88.21    -83.33    4.88  S
+  Sulfur          -16.05    -11.17    4.88  S
   Sylvite          -4.47     -3.57    0.90  KCl
-  Talc             -2.24     19.16   21.40  Mg3Si4O10(OH)2
-  Thenardite       -4.44     -4.74   -0.30  Na2SO4
+  Talc             -2.22     19.18   21.40  Mg3Si4O10(OH)2
+  Thenardite       -4.56     -4.86   -0.30  Na2SO4
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
diff --git a/ex4.out b/ex4.out
index e14c097e..61165384 100644
--- a/ex4.out
+++ b/ex4.out
@@ -13,6 +13,7 @@ Reading data base.
 	EXCHANGE_SPECIES
 	SURFACE_MASTER_SPECIES
 	SURFACE_SPECIES
+	CALCULATE_VALUES
 	RATES
 	END
 ------------------------------------
@@ -68,7 +69,7 @@ Initial solution 1.	Precipitation from Central Oklahoma
 
                                        pH  =   4.500    
                                        pe  =   4.000    
-      Specific Conductance (µS/cm,  25°C)  = 17
+      Specific Conductance (µS/cm,  25°C)  = 15
                           Density (g/cm³)  =   0.99705
                                Volume (L)  =   1.00297
                         Viscosity (mPa s)  =   0.89009
@@ -100,12 +101,13 @@ Initial solution 1.	Precipitation from Central Oklahoma
    H2O             5.551e+01   1.000e+00     1.744    -0.000     0.000     18.07
 C(4)          1.091e-05
    CO2             1.076e-05   1.076e-05    -4.968    -4.968     0.000     34.43
-   HCO3-           1.530e-07   1.513e-07    -6.815    -6.820    -0.005     24.52
+   HCO3-           1.530e-07   1.513e-07    -6.815    -6.820    -0.005     24.56
    CaHCO3+         1.787e-11   1.767e-11   -10.748   -10.753    -0.005      9.65
    MgHCO3+         3.022e-12   2.989e-12   -11.520   -11.524    -0.005      5.46
    (CO2)2          2.125e-12   2.125e-12   -11.673   -11.673     0.000     68.87
-   NaHCO3          6.138e-13   6.138e-13   -12.212   -12.212     0.000     28.00
-   CO3-2           2.344e-13   2.244e-13   -12.630   -12.649    -0.019     -4.16
+   NaHCO3          7.995e-13   7.995e-13   -12.097   -12.097     0.000     31.73
+   CO3-2           2.344e-13   2.244e-13   -12.630   -12.649    -0.019     -4.02
+   KHCO3           6.155e-14   6.155e-14   -13.211   -13.211     0.000     41.03
    CaCO3           3.451e-15   3.451e-15   -14.462   -14.462     0.000    -14.60
    MgCO3           3.616e-16   3.616e-16   -15.442   -15.442     0.000    -17.09
 Ca            9.581e-06
@@ -121,38 +123,39 @@ Cl            6.657e-06
 H(0)          1.416e-20
    H2              7.079e-21   7.079e-21   -20.150   -20.150     0.000     28.61
 K             9.207e-07
-   K+              9.206e-07   9.106e-07    -6.036    -6.041    -0.005      8.99
-   KSO4-           4.362e-11   4.314e-11   -10.360   -10.365    -0.005     15.81
+   K+              9.205e-07   9.105e-07    -6.036    -6.041    -0.005      8.99
+   KSO4-           1.805e-10   1.786e-10    -9.744    -9.748    -0.005     14.12
+   KHCO3           6.155e-14   6.155e-14   -13.211   -13.211     0.000     41.03
 Mg            1.769e-06
    Mg+2            1.763e-06   1.688e-06    -5.754    -5.773    -0.019    -21.90
-   MgSO4           5.697e-09   5.697e-09    -8.244    -8.244     0.000     -0.83
+   MgSO4           5.697e-09   5.697e-09    -8.244    -8.244     0.000     -7.92
    MgHCO3+         3.022e-12   2.989e-12   -11.520   -11.524    -0.005      5.46
-   Mg(SO4)2-2      2.526e-13   2.419e-13   -12.598   -12.616    -0.019     31.70
+   Mg(SO4)2-2      2.525e-13   2.419e-13   -12.598   -12.616    -0.019    -15.61
    MgOH+           1.959e-13   1.938e-13   -12.708   -12.713    -0.005     (0)  
    MgCO3           3.616e-16   3.616e-16   -15.442   -15.442     0.000    -17.09
 N(-3)         1.485e-05
-   NH4+            1.485e-05   1.469e-05    -4.828    -4.833    -0.005     17.94
-   NH4SO4-         2.465e-09   2.439e-09    -8.608    -8.613    -0.005     38.17
+   NH4+            1.485e-05   1.469e-05    -4.828    -4.833    -0.005     17.87
+   NH4SO4-         2.442e-09   2.416e-09    -8.612    -8.617    -0.005    -13.83
    NH3             2.646e-10   2.646e-10    -9.577    -9.577     0.000     24.42
 N(5)          1.692e-05
    NO3-            1.692e-05   1.674e-05    -4.772    -4.776    -0.005     29.47
 Na            6.133e-06
-   Na+             6.133e-06   6.066e-06    -5.212    -5.217    -0.005     -1.51
-   NaSO4-          3.089e-10   3.055e-10    -9.510    -9.515    -0.005     14.46
-   NaHCO3          6.138e-13   6.138e-13   -12.212   -12.212     0.000     28.00
-   NaOH            1.942e-25   1.942e-25   -24.712   -24.712     0.000     (0)  
+   Na+             6.132e-06   6.065e-06    -5.212    -5.217    -0.005     -1.51
+   NaSO4-          1.287e-09   1.273e-09    -8.891    -8.895    -0.005    -24.48
+   NaHCO3          7.995e-13   7.995e-13   -12.097   -12.097     0.000     31.73
+   NaOH            1.941e-25   1.941e-25   -24.712   -24.712     0.000     (0)  
 O(0)          0.000e+00
    O2              0.000e+00   0.000e+00   -52.080   -52.080     0.000     30.40
 S(6)          1.353e-05
-   SO4-2           1.346e-05   1.289e-05    -4.871    -4.890    -0.019     14.70
-   HSO4-           4.007e-08   3.963e-08    -7.397    -7.402    -0.005     40.26
+   SO4-2           1.346e-05   1.289e-05    -4.871    -4.890    -0.019     14.77
+   HSO4-           4.006e-08   3.963e-08    -7.397    -7.402    -0.005     40.26
    CaSO4           2.098e-08   2.098e-08    -7.678    -7.678     0.000      7.50
-   MgSO4           5.697e-09   5.697e-09    -8.244    -8.244     0.000     -0.83
-   NH4SO4-         2.465e-09   2.439e-09    -8.608    -8.613    -0.005     38.17
-   NaSO4-          3.089e-10   3.055e-10    -9.510    -9.515    -0.005     14.46
-   KSO4-           4.362e-11   4.314e-11   -10.360   -10.365    -0.005     15.81
+   MgSO4           5.697e-09   5.697e-09    -8.244    -8.244     0.000     -7.92
+   NH4SO4-         2.442e-09   2.416e-09    -8.612    -8.617    -0.005    -13.83
+   NaSO4-          1.287e-09   1.273e-09    -8.891    -8.895    -0.005    -24.48
+   KSO4-           1.805e-10   1.786e-10    -9.744    -9.748    -0.005     14.12
    CaHSO4+         4.409e-12   4.361e-12   -11.356   -11.360    -0.005     (0)  
-   Mg(SO4)2-2      2.526e-13   2.419e-13   -12.598   -12.616    -0.019     31.70
+   Mg(SO4)2-2      2.525e-13   2.419e-13   -12.598   -12.616    -0.019    -15.61
 
 ------------------------------Saturation indices-------------------------------
 
@@ -220,18 +223,18 @@ Reaction 1.
 
                                        pH  =   3.148      Charge balance
                                        pe  =  16.529      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  25°C)  = 345
+      Specific Conductance (µS/cm,  25°C)  = 292
                           Density (g/cm³)  =   0.99709
                                Volume (L)  =   0.05017
                         Viscosity (mPa s)  =   0.89045
                         Activity of water  =   1.000
-                 Ionic strength (mol/kgw)  =   1.530e-03
+                 Ionic strength (mol/kgw)  =   1.529e-03
                        Mass of water (kg)  =   5.002e-02
                  Total alkalinity (eq/kg)  =  -7.555e-04
                        Total CO2 (mol/kg)  =   2.182e-04
                          Temperature (°C)  =  25.00
                   Electrical balance (eq)  =   2.581e-05
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  24.28
+ Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  24.29
                                Iterations  =  32
                                   Total H  = 5.552525e+00
                                   Total O  = 2.776344e+00
@@ -248,18 +251,19 @@ C(-4)         0.000e+00
    CH4             0.000e+00   0.000e+00  -136.694  -136.693     0.000     35.46
 C(4)          2.182e-04
    CO2             2.180e-04   2.181e-04    -3.661    -3.661     0.000     34.43
-   HCO3-           1.425e-07   1.365e-07    -6.846    -6.865    -0.019     24.56
+   HCO3-           1.425e-07   1.365e-07    -6.846    -6.865    -0.019     24.59
    (CO2)2          8.728e-10   8.731e-10    -9.059    -9.059     0.000     68.87
    CaHCO3+         2.842e-10   2.723e-10    -9.546    -9.565    -0.019      9.68
    MgHCO3+         4.754e-11   4.551e-11   -10.323   -10.342    -0.019      5.48
-   NaHCO3          1.070e-11   1.071e-11   -10.971   -10.970     0.000     28.00
-   CO3-2           1.070e-14   9.007e-15   -13.971   -14.045    -0.075     -4.04
+   NaHCO3          1.390e-11   1.391e-11   -10.857   -10.857     0.000     31.73
+   KHCO3           1.071e-12   1.071e-12   -11.970   -11.970     0.000     41.03
+   CO3-2           1.069e-14   9.006e-15   -13.971   -14.045    -0.075     -3.90
    CaCO3           2.365e-15   2.366e-15   -14.626   -14.626     0.000    -14.60
    MgCO3           2.448e-16   2.449e-16   -15.611   -15.611     0.000    -17.09
 Ca            1.916e-04
    Ca+2            1.857e-04   1.564e-04    -3.731    -3.806    -0.075    -18.12
-   CaSO4           5.800e-06   5.802e-06    -5.237    -5.236     0.000      7.50
-   CaHSO4+         2.831e-08   2.710e-08    -7.548    -7.567    -0.019     (0)  
+   CaSO4           5.792e-06   5.795e-06    -5.237    -5.237     0.000      7.50
+   CaHSO4+         2.828e-08   2.707e-08    -7.549    -7.568    -0.019     (0)  
    CaHCO3+         2.842e-10   2.723e-10    -9.546    -9.565    -0.019      9.68
    CaOH+           3.814e-14   3.651e-14   -13.419   -13.438    -0.019     (0)  
    CaCO3           2.365e-15   2.366e-15   -14.626   -14.626     0.000    -14.60
@@ -269,18 +273,19 @@ Cl            1.331e-04
 H(0)          0.000e+00
    H2              0.000e+00   0.000e+00   -42.506   -42.506     0.000     28.61
 K             1.841e-05
-   K+              1.839e-05   1.760e-05    -4.735    -4.754    -0.019      9.02
-   KSO4-           1.413e-08   1.350e-08    -7.850    -7.870    -0.020     18.61
+   K+              1.835e-05   1.756e-05    -4.736    -4.755    -0.019      9.02
+   KSO4-           5.808e-08   5.568e-08    -7.236    -7.254    -0.018     14.15
+   KHCO3           1.071e-12   1.071e-12   -11.970   -11.970     0.000     41.03
 Mg            3.536e-05
-   Mg+2            3.380e-05   2.849e-05    -4.471    -4.545    -0.074    -21.80
-   MgSO4           1.556e-06   1.557e-06    -5.808    -5.808     0.000     -0.83
-   Mg(SO4)2-2      1.266e-09   1.070e-09    -8.898    -8.971    -0.073     35.55
+   Mg+2            3.381e-05   2.850e-05    -4.471    -4.545    -0.074    -21.80
+   MgSO4           1.554e-06   1.555e-06    -5.809    -5.808     0.000     -7.92
+   Mg(SO4)2-2      1.263e-09   1.067e-09    -8.899    -8.972    -0.073     -2.63
    MgHCO3+         4.754e-11   4.551e-11   -10.323   -10.342    -0.019      5.48
    MgOH+           1.519e-13   1.456e-13   -12.819   -12.837    -0.018     (0)  
    MgCO3           2.448e-16   2.449e-16   -15.611   -15.611     0.000    -17.09
 N(-3)         0.000e+00
-   NH4+            0.000e+00   0.000e+00   -48.437   -48.457    -0.019     17.97
-   NH4SO4-         0.000e+00   0.000e+00   -51.008   -51.027    -0.019     38.20
+   NH4+            0.000e+00   0.000e+00   -48.437   -48.457    -0.019     17.90
+   NH4SO4-         0.000e+00   0.000e+00   -51.013   -51.032    -0.019     -9.55
    NH3             0.000e+00   0.000e+00   -54.553   -54.553     0.000     24.42
 N(0)          4.751e-04
    N2              2.375e-04   2.376e-04    -3.624    -3.624     0.000     29.29
@@ -289,27 +294,27 @@ N(3)          2.623e-15
 N(5)          1.601e-04
    NO3-            1.601e-04   1.532e-04    -3.796    -3.815    -0.019     29.50
 Na            1.226e-04
-   Na+             1.225e-04   1.173e-04    -3.912    -3.931    -0.019     -1.47
-   NaSO4-          1.001e-07   9.563e-08    -6.999    -7.019    -0.020     14.56
-   NaHCO3          1.070e-11   1.071e-11   -10.971   -10.970     0.000     28.00
-   NaOH            1.670e-25   1.671e-25   -24.777   -24.777     0.000     (0)  
+   Na+             1.222e-04   1.170e-04    -3.913    -3.932    -0.019     -1.47
+   NaSO4-          4.143e-07   3.969e-07    -6.383    -6.401    -0.019    -20.09
+   NaHCO3          1.390e-11   1.391e-11   -10.857   -10.857     0.000     31.73
+   NaOH            1.666e-25   1.667e-25   -24.778   -24.778     0.000     (0)  
 O(0)          8.552e-08
-   O2              4.276e-08   4.277e-08    -7.369    -7.369     0.000     30.40
+   O2              4.276e-08   4.278e-08    -7.369    -7.369     0.000     30.40
 S(-2)         0.000e+00
-   H2S             0.000e+00   0.000e+00  -126.808  -126.808     0.000     36.27
-   HS-             0.000e+00   0.000e+00  -130.582  -130.601    -0.019     20.61
-   S-2             0.000e+00   0.000e+00  -140.296  -140.371    -0.075     (0)  
-   (H2S)2          0.000e+00   0.000e+00  -254.894  -254.894     0.000     30.09
+   H2S             0.000e+00   0.000e+00  -126.809  -126.808     0.000     36.27
+   HS-             0.000e+00   0.000e+00  -130.583  -130.602    -0.019     20.61
+   S-2             0.000e+00   0.000e+00  -140.297  -140.372    -0.075     (0)  
+   (H2S)2          0.000e+00   0.000e+00  -254.895  -254.895     0.000     30.09
 S(6)          2.706e-04
-   SO4-2           2.480e-04   2.086e-04    -3.606    -3.681    -0.075     14.82
-   HSO4-           1.506e-05   1.442e-05    -4.822    -4.841    -0.019     40.28
-   CaSO4           5.800e-06   5.802e-06    -5.237    -5.236     0.000      7.50
-   MgSO4           1.556e-06   1.557e-06    -5.808    -5.808     0.000     -0.83
-   NaSO4-          1.001e-07   9.563e-08    -6.999    -7.019    -0.020     14.56
-   CaHSO4+         2.831e-08   2.710e-08    -7.548    -7.567    -0.019     (0)  
-   KSO4-           1.413e-08   1.350e-08    -7.850    -7.870    -0.020     18.61
-   Mg(SO4)2-2      1.266e-09   1.070e-09    -8.898    -8.971    -0.073     35.55
-   NH4SO4-         0.000e+00   0.000e+00   -51.008   -51.027    -0.019     38.20
+   SO4-2           2.477e-04   2.084e-04    -3.606    -3.681    -0.075     15.86
+   HSO4-           1.504e-05   1.440e-05    -4.823    -4.842    -0.019     40.28
+   CaSO4           5.792e-06   5.795e-06    -5.237    -5.237     0.000      7.50
+   MgSO4           1.554e-06   1.555e-06    -5.809    -5.808     0.000     -7.92
+   NaSO4-          4.143e-07   3.969e-07    -6.383    -6.401    -0.019    -20.09
+   KSO4-           5.808e-08   5.568e-08    -7.236    -7.254    -0.018     14.15
+   CaHSO4+         2.828e-08   2.707e-08    -7.549    -7.568    -0.019     (0)  
+   Mg(SO4)2-2      1.263e-09   1.067e-09    -8.899    -8.972    -0.073     -2.63
+   NH4SO4-         0.000e+00   0.000e+00   -51.013   -51.032    -0.019     -9.55
 
 ------------------------------Saturation indices-------------------------------
 
@@ -389,18 +394,18 @@ Mixture 1.
 
                                        pH  =   3.148      Charge balance
                                        pe  =  16.529      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  25°C)  = 345
+      Specific Conductance (µS/cm,  25°C)  = 292
                           Density (g/cm³)  =   0.99709
                                Volume (L)  =   1.00332
                         Viscosity (mPa s)  =   0.89045
                         Activity of water  =   1.000
-                 Ionic strength (mol/kgw)  =   1.530e-03
+                 Ionic strength (mol/kgw)  =   1.529e-03
                        Mass of water (kg)  =   1.000e+00
                  Total alkalinity (eq/kg)  =  -7.555e-04
                        Total CO2 (mol/kg)  =   2.182e-04
                          Temperature (°C)  =  25.00
                   Electrical balance (eq)  =   5.162e-04
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  24.28
+ Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  24.29
                                Iterations  =   0
                                   Total H  = 1.110505e+02
                                   Total O  = 5.552687e+01
@@ -417,18 +422,19 @@ C(-4)         0.000e+00
    CH4             0.000e+00   0.000e+00  -136.694  -136.693     0.000     35.46
 C(4)          2.182e-04
    CO2             2.180e-04   2.181e-04    -3.661    -3.661     0.000     34.43
-   HCO3-           1.425e-07   1.365e-07    -6.846    -6.865    -0.019     24.56
+   HCO3-           1.425e-07   1.365e-07    -6.846    -6.865    -0.019     24.59
    (CO2)2          8.728e-10   8.731e-10    -9.059    -9.059     0.000     68.87
    CaHCO3+         2.842e-10   2.723e-10    -9.546    -9.565    -0.019      9.68
    MgHCO3+         4.754e-11   4.551e-11   -10.323   -10.342    -0.019      5.48
-   NaHCO3          1.070e-11   1.071e-11   -10.971   -10.970     0.000     28.00
-   CO3-2           1.070e-14   9.007e-15   -13.971   -14.045    -0.075     -4.04
+   NaHCO3          1.390e-11   1.391e-11   -10.857   -10.857     0.000     31.73
+   KHCO3           1.071e-12   1.071e-12   -11.970   -11.970     0.000     41.03
+   CO3-2           1.069e-14   9.006e-15   -13.971   -14.045    -0.075     -3.90
    CaCO3           2.365e-15   2.366e-15   -14.626   -14.626     0.000    -14.60
    MgCO3           2.448e-16   2.449e-16   -15.611   -15.611     0.000    -17.09
 Ca            1.916e-04
    Ca+2            1.857e-04   1.564e-04    -3.731    -3.806    -0.075    -18.12
-   CaSO4           5.800e-06   5.802e-06    -5.237    -5.236     0.000      7.50
-   CaHSO4+         2.831e-08   2.710e-08    -7.548    -7.567    -0.019     (0)  
+   CaSO4           5.792e-06   5.795e-06    -5.237    -5.237     0.000      7.50
+   CaHSO4+         2.828e-08   2.707e-08    -7.549    -7.568    -0.019     (0)  
    CaHCO3+         2.842e-10   2.723e-10    -9.546    -9.565    -0.019      9.68
    CaOH+           3.814e-14   3.651e-14   -13.419   -13.438    -0.019     (0)  
    CaCO3           2.365e-15   2.366e-15   -14.626   -14.626     0.000    -14.60
@@ -438,18 +444,19 @@ Cl            1.331e-04
 H(0)          0.000e+00
    H2              0.000e+00   0.000e+00   -42.506   -42.506     0.000     28.61
 K             1.841e-05
-   K+              1.839e-05   1.760e-05    -4.735    -4.754    -0.019      9.02
-   KSO4-           1.413e-08   1.350e-08    -7.850    -7.870    -0.020     18.61
+   K+              1.835e-05   1.756e-05    -4.736    -4.755    -0.019      9.02
+   KSO4-           5.808e-08   5.568e-08    -7.236    -7.254    -0.018     14.15
+   KHCO3           1.071e-12   1.071e-12   -11.970   -11.970     0.000     41.03
 Mg            3.536e-05
-   Mg+2            3.380e-05   2.849e-05    -4.471    -4.545    -0.074    -21.80
-   MgSO4           1.556e-06   1.557e-06    -5.808    -5.808     0.000     -0.83
-   Mg(SO4)2-2      1.266e-09   1.070e-09    -8.898    -8.971    -0.073     35.55
+   Mg+2            3.381e-05   2.850e-05    -4.471    -4.545    -0.074    -21.80
+   MgSO4           1.554e-06   1.555e-06    -5.809    -5.808     0.000     -7.92
+   Mg(SO4)2-2      1.263e-09   1.067e-09    -8.899    -8.972    -0.073     -2.63
    MgHCO3+         4.754e-11   4.551e-11   -10.323   -10.342    -0.019      5.48
    MgOH+           1.519e-13   1.456e-13   -12.819   -12.837    -0.018     (0)  
    MgCO3           2.448e-16   2.449e-16   -15.611   -15.611     0.000    -17.09
 N(-3)         0.000e+00
-   NH4+            0.000e+00   0.000e+00   -48.437   -48.457    -0.019     17.97
-   NH4SO4-         0.000e+00   0.000e+00   -51.008   -51.027    -0.019     38.20
+   NH4+            0.000e+00   0.000e+00   -48.437   -48.457    -0.019     17.90
+   NH4SO4-         0.000e+00   0.000e+00   -51.013   -51.032    -0.019     -9.55
    NH3             0.000e+00   0.000e+00   -54.553   -54.553     0.000     24.42
 N(0)          4.751e-04
    N2              2.375e-04   2.376e-04    -3.624    -3.624     0.000     29.29
@@ -458,27 +465,27 @@ N(3)          2.623e-15
 N(5)          1.601e-04
    NO3-            1.601e-04   1.532e-04    -3.796    -3.815    -0.019     29.50
 Na            1.226e-04
-   Na+             1.225e-04   1.173e-04    -3.912    -3.931    -0.019     -1.47
-   NaSO4-          1.001e-07   9.563e-08    -6.999    -7.019    -0.020     14.56
-   NaHCO3          1.070e-11   1.071e-11   -10.971   -10.970     0.000     28.00
-   NaOH            1.670e-25   1.671e-25   -24.777   -24.777     0.000     (0)  
+   Na+             1.222e-04   1.170e-04    -3.913    -3.932    -0.019     -1.47
+   NaSO4-          4.143e-07   3.969e-07    -6.383    -6.401    -0.019    -20.09
+   NaHCO3          1.390e-11   1.391e-11   -10.857   -10.857     0.000     31.73
+   NaOH            1.666e-25   1.667e-25   -24.778   -24.778     0.000     (0)  
 O(0)          8.552e-08
-   O2              4.276e-08   4.277e-08    -7.369    -7.369     0.000     30.40
+   O2              4.276e-08   4.278e-08    -7.369    -7.369     0.000     30.40
 S(-2)         0.000e+00
-   H2S             0.000e+00   0.000e+00  -126.808  -126.808     0.000     36.27
-   HS-             0.000e+00   0.000e+00  -130.582  -130.601    -0.019     20.61
-   S-2             0.000e+00   0.000e+00  -140.296  -140.371    -0.075     (0)  
-   (H2S)2          0.000e+00   0.000e+00  -254.894  -254.894     0.000     30.09
+   H2S             0.000e+00   0.000e+00  -126.809  -126.808     0.000     36.27
+   HS-             0.000e+00   0.000e+00  -130.583  -130.602    -0.019     20.61
+   S-2             0.000e+00   0.000e+00  -140.297  -140.372    -0.075     (0)  
+   (H2S)2          0.000e+00   0.000e+00  -254.895  -254.895     0.000     30.09
 S(6)          2.706e-04
-   SO4-2           2.480e-04   2.086e-04    -3.606    -3.681    -0.075     14.82
-   HSO4-           1.506e-05   1.442e-05    -4.822    -4.841    -0.019     40.28
-   CaSO4           5.800e-06   5.802e-06    -5.237    -5.236     0.000      7.50
-   MgSO4           1.556e-06   1.557e-06    -5.808    -5.808     0.000     -0.83
-   NaSO4-          1.001e-07   9.563e-08    -6.999    -7.019    -0.020     14.56
-   CaHSO4+         2.831e-08   2.710e-08    -7.548    -7.567    -0.019     (0)  
-   KSO4-           1.413e-08   1.350e-08    -7.850    -7.870    -0.020     18.61
-   Mg(SO4)2-2      1.266e-09   1.070e-09    -8.898    -8.971    -0.073     35.55
-   NH4SO4-         0.000e+00   0.000e+00   -51.008   -51.027    -0.019     38.20
+   SO4-2           2.477e-04   2.084e-04    -3.606    -3.681    -0.075     15.86
+   HSO4-           1.504e-05   1.440e-05    -4.823    -4.842    -0.019     40.28
+   CaSO4           5.792e-06   5.795e-06    -5.237    -5.237     0.000      7.50
+   MgSO4           1.554e-06   1.555e-06    -5.809    -5.808     0.000     -7.92
+   NaSO4-          4.143e-07   3.969e-07    -6.383    -6.401    -0.019    -20.09
+   KSO4-           5.808e-08   5.568e-08    -7.236    -7.254    -0.018     14.15
+   CaHSO4+         2.828e-08   2.707e-08    -7.549    -7.568    -0.019     (0)  
+   Mg(SO4)2-2      1.263e-09   1.067e-09    -8.899    -8.972    -0.073     -2.63
+   NH4SO4-         0.000e+00   0.000e+00   -51.013   -51.032    -0.019     -9.55
 
 ------------------------------Saturation indices-------------------------------
 
diff --git a/ex5.out b/ex5.out
index 4bb27369..feb86355 100644
--- a/ex5.out
+++ b/ex5.out
@@ -13,6 +13,7 @@ Reading data base.
 	EXCHANGE_SPECIES
 	SURFACE_MASTER_SPECIES
 	SURFACE_SPECIES
+	CALCULATE_VALUES
 	RATES
 	END
 ------------------------------------
@@ -161,10 +162,10 @@ Pyrite            0.00   -18.48    -18.48    1.000e+01   1.000e+01  -3.144e-08
 
                                        pH  =   8.279      Charge balance
                                        pe  =  -4.943      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  25°C)  = 95
+      Specific Conductance (µS/cm,  25°C)  = 96
                           Density (g/cm³)  =   0.99711
                                Volume (L)  =   1.00297
-                        Viscosity (mPa s)  =   0.89082
+                        Viscosity (mPa s)  =   0.89093
                         Activity of water  =   1.000
                  Ionic strength (mol/kgw)  =   1.463e-03
                        Mass of water (kg)  =   1.000e+00
@@ -188,9 +189,9 @@ Pyrite            0.00   -18.48    -18.48    1.000e+01   1.000e+01  -3.144e-08
 C(-4)         5.384e-08
    CH4             5.384e-08   5.386e-08    -7.269    -7.269     0.000     35.46
 C(4)          9.801e-04
-   HCO3-           9.493e-04   9.102e-04    -3.023    -3.041    -0.018     24.56
+   HCO3-           9.493e-04   9.102e-04    -3.023    -3.041    -0.018     24.58
    CO2             1.076e-05   1.076e-05    -4.968    -4.968     0.000     34.43
-   CO3-2           9.605e-06   8.118e-06    -5.017    -5.091    -0.073     -4.04
+   CO3-2           9.605e-06   8.118e-06    -5.017    -5.091    -0.073     -3.91
    CaCO3           5.561e-06   5.563e-06    -5.255    -5.255     0.000    -14.60
    CaHCO3+         4.939e-06   4.737e-06    -5.306    -5.324    -0.018      9.68
    FeCO3           2.598e-09   2.599e-09    -8.585    -8.585     0.000     (0)  
@@ -237,7 +238,7 @@ S(-2)         2.505e-09
    (H2S)2          5.883e-22   5.885e-22   -21.230   -21.230     0.000     30.09
    Fe(HS)3-        1.642e-23   1.573e-23   -22.785   -22.803    -0.019     (0)  
 S(6)          6.037e-08
-   SO4-2           5.688e-08   4.803e-08    -7.245    -7.319    -0.073     14.81
+   SO4-2           5.688e-08   4.803e-08    -7.245    -7.319    -0.073     15.83
    CaSO4           3.483e-09   3.484e-09    -8.458    -8.458     0.000      7.50
    FeSO4           1.139e-13   1.140e-13   -12.943   -12.943     0.000     18.97
    HSO4-           2.563e-14   2.455e-14   -13.591   -13.610    -0.019     40.28
@@ -305,16 +306,16 @@ CO2(g)           -3.50    -4.97     -1.47    1.000e+01   1.000e+01   1.426e-04
 Calcite           0.00    -8.48     -8.48    1.000e+01   9.999e+00  -9.268e-04
 Goethite         -0.00    -1.00     -1.00    1.000e+01   1.000e+01   2.667e-04
 Gypsum           -2.01    -6.60     -4.58    0.000e+00           0   0.000e+00
-Pyrite           -0.00   -18.48    -18.48    1.000e+01   1.000e+01  -2.667e-04
+Pyrite            0.00   -18.48    -18.48    1.000e+01   1.000e+01  -2.667e-04
 
 -----------------------------Solution composition------------------------------
 
 	Elements           Molality       Moles
 
-	C                 7.843e-04   7.843e-04
-	Ca                9.269e-04   9.268e-04
+	C                 7.842e-04   7.842e-04
+	Ca                9.268e-04   9.268e-04
 	Cl                5.000e-04   5.000e-04
-	Fe                9.963e-09   9.963e-09
+	Fe                9.968e-09   9.968e-09
 	Na                5.000e-04   5.000e-04
 	S                 5.333e-04   5.333e-04
 
@@ -322,15 +323,15 @@ Pyrite           -0.00   -18.48    -18.48    1.000e+01   1.000e+01  -2.667e-04
 
                                        pH  =   8.170      Charge balance
                                        pe  =  -4.286      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  25°C)  = 254
+      Specific Conductance (µS/cm,  25°C)  = 271
                           Density (g/cm³)  =   0.99719
                                Volume (L)  =   1.00298
-                        Viscosity (mPa s)  =   0.89122
+                        Viscosity (mPa s)  =   0.89164
                         Activity of water  =   1.000
-                 Ionic strength (mol/kgw)  =   3.608e-03
+                 Ionic strength (mol/kgw)  =   3.604e-03
                        Mass of water (kg)  =   1.000e+00
                  Total alkalinity (eq/kg)  =   7.870e-04
-                       Total CO2 (mol/kg)  =   7.843e-04
+                       Total CO2 (mol/kg)  =   7.842e-04
                          Temperature (°C)  =  25.00
                   Electrical balance (eq)  =  -1.217e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
@@ -344,87 +345,87 @@ Pyrite           -0.00   -18.48    -18.48    1.000e+01   1.000e+01  -2.667e-04
    Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
    OH-             1.600e-06   1.498e-06    -5.796    -5.825    -0.029     -4.08
-   H+              7.174e-09   6.757e-09    -8.144    -8.170    -0.026      0.00
+   H+              7.175e-09   6.758e-09    -8.144    -8.170    -0.026      0.00
    H2O             5.551e+01   9.999e-01     1.744    -0.000     0.000     18.07
-C(-4)         2.208e-12
-   CH4             2.208e-12   2.210e-12   -11.656   -11.656     0.000     35.46
-C(4)          7.843e-04
-   HCO3-           7.549e-04   7.083e-04    -3.122    -3.150    -0.028     24.59
+C(-4)         2.218e-12
+   CH4             2.218e-12   2.220e-12   -11.654   -11.654     0.000     35.46
+C(4)          7.842e-04
+   HCO3-           7.548e-04   7.082e-04    -3.122    -3.150    -0.028     24.61
    CO2             1.075e-05   1.076e-05    -4.968    -4.968     0.000     34.43
-   CaHCO3+         6.484e-06   6.087e-06    -5.188    -5.216    -0.027      9.69
-   CO3-2           6.344e-06   4.916e-06    -5.198    -5.308    -0.111     -3.95
+   CaHCO3+         6.484e-06   6.088e-06    -5.188    -5.216    -0.027      9.69
+   CO3-2           6.342e-06   4.915e-06    -5.198    -5.308    -0.111     -3.82
    CaCO3           5.559e-06   5.563e-06    -5.255    -5.255     0.000    -14.60
-   NaHCO3          2.211e-07   2.215e-07    -6.655    -6.655     0.001     28.00
-   FeCO3           7.346e-10   7.352e-10    -9.134    -9.134     0.000     (0)  
-   FeHCO3+         4.714e-10   4.416e-10    -9.327    -9.355    -0.028     (0)  
+   NaHCO3          2.867e-07   2.872e-07    -6.543    -6.542     0.001     31.73
+   FeCO3           7.350e-10   7.356e-10    -9.134    -9.133     0.000     (0)  
+   FeHCO3+         4.717e-10   4.419e-10    -9.326    -9.355    -0.028     (0)  
    (CO2)2          2.124e-12   2.125e-12   -11.673   -11.673     0.000     68.87
-Ca            9.269e-04
-   Ca+2            8.697e-04   6.736e-04    -3.061    -3.172    -0.111    -18.05
-   CaSO4           4.511e-05   4.515e-05    -4.346    -4.345     0.000      7.50
-   CaHCO3+         6.484e-06   6.087e-06    -5.188    -5.216    -0.027      9.69
+Ca            9.268e-04
+   Ca+2            8.698e-04   6.738e-04    -3.061    -3.171    -0.111    -18.05
+   CaSO4           4.494e-05   4.498e-05    -4.347    -4.347     0.000      7.50
+   CaHCO3+         6.484e-06   6.088e-06    -5.188    -5.216    -0.027      9.69
    CaCO3           5.559e-06   5.563e-06    -5.255    -5.255     0.000    -14.60
-   CaOH+           1.766e-08   1.654e-08    -7.753    -7.781    -0.028     (0)  
-   CaHSO4+         2.141e-12   2.005e-12   -11.669   -11.698    -0.028     (0)  
+   CaOH+           1.766e-08   1.655e-08    -7.753    -7.781    -0.028     (0)  
+   CaHSO4+         2.132e-12   1.998e-12   -11.671   -11.699    -0.028     (0)  
 Cl            5.000e-04
    Cl-             5.000e-04   4.682e-04    -3.301    -3.330    -0.029     18.10
-   FeCl+           4.301e-12   4.029e-12   -11.366   -11.395    -0.028     (0)  
+   FeCl+           4.305e-12   4.033e-12   -11.366   -11.394    -0.028     (0)  
    HCl             1.086e-12   1.090e-12   -11.964   -11.963     0.002     (0)  
-   FeCl+2          5.639e-28   4.362e-28   -27.249   -27.360    -0.112     (0)  
-   FeCl2+          9.728e-31   9.123e-31   -30.012   -30.040    -0.028     (0)  
-   FeCl3           4.268e-35   4.272e-35   -34.370   -34.369     0.000     (0)  
-Fe(2)         9.963e-09
-   Fe+2            8.024e-09   6.234e-09    -8.096    -8.205    -0.110    -22.04
-   FeCO3           7.346e-10   7.352e-10    -9.134    -9.134     0.000     (0)  
-   FeHCO3+         4.714e-10   4.416e-10    -9.327    -9.355    -0.028     (0)  
-   FeSO4           4.176e-10   4.179e-10    -9.379    -9.379     0.000     18.97
-   FeOH+           3.111e-10   2.918e-10    -9.507    -9.535    -0.028     (0)  
-   FeCl+           4.301e-12   4.029e-12   -11.366   -11.395    -0.028     (0)  
-   Fe(OH)2         3.672e-13   3.675e-13   -12.435   -12.435     0.000     (0)  
-   Fe(OH)3-        2.155e-15   2.021e-15   -14.667   -14.694    -0.028     (0)  
-   FeHSO4+         1.981e-17   1.856e-17   -16.703   -16.731    -0.028     (0)  
-   Fe(HS)2         5.026e-18   5.030e-18   -17.299   -17.298     0.000     (0)  
-   Fe(HS)3-        5.563e-25   5.211e-25   -24.255   -24.283    -0.028     (0)  
+   FeCl+2          5.641e-28   4.364e-28   -27.249   -27.360    -0.111     (0)  
+   FeCl2+          9.733e-31   9.128e-31   -30.012   -30.040    -0.028     (0)  
+   FeCl3           4.270e-35   4.274e-35   -34.370   -34.369     0.000     (0)  
+Fe(2)         9.968e-09
+   Fe+2            8.029e-09   6.240e-09    -8.095    -8.205    -0.110    -22.04
+   FeCO3           7.350e-10   7.356e-10    -9.134    -9.133     0.000     (0)  
+   FeHCO3+         4.717e-10   4.419e-10    -9.326    -9.355    -0.028     (0)  
+   FeSO4           4.161e-10   4.165e-10    -9.381    -9.380     0.000     18.97
+   FeOH+           3.113e-10   2.920e-10    -9.507    -9.535    -0.028     (0)  
+   FeCl+           4.305e-12   4.033e-12   -11.366   -11.394    -0.028     (0)  
+   Fe(OH)2         3.674e-13   3.677e-13   -12.435   -12.434     0.000     (0)  
+   Fe(OH)3-        2.156e-15   2.022e-15   -14.666   -14.694    -0.028     (0)  
+   FeHSO4+         1.975e-17   1.850e-17   -16.705   -16.733    -0.028     (0)  
+   Fe(HS)2         5.031e-18   5.035e-18   -17.298   -17.298     0.000     (0)  
+   Fe(HS)3-        5.569e-25   5.218e-25   -24.254   -24.283    -0.028     (0)  
 Fe(3)         3.302e-14
    Fe(OH)3         2.752e-14   2.754e-14   -13.560   -13.560     0.000     (0)  
-   Fe(OH)4-        3.962e-15   3.717e-15   -14.402   -14.430    -0.028     (0)  
+   Fe(OH)4-        3.961e-15   3.717e-15   -14.402   -14.430    -0.028     (0)  
    Fe(OH)2+        1.540e-15   1.445e-15   -14.813   -14.840    -0.028     (0)  
-   FeOH+2          3.811e-20   2.948e-20   -19.419   -19.531    -0.112     (0)  
-   FeSO4+          1.360e-25   1.275e-25   -24.867   -24.894    -0.028     (0)  
-   Fe+3            5.289e-26   3.085e-26   -25.277   -25.511    -0.234     (0)  
-   Fe(SO4)2-       1.122e-27   1.051e-27   -26.950   -26.978    -0.028     (0)  
-   FeCl+2          5.639e-28   4.362e-28   -27.249   -27.360    -0.112     (0)  
-   FeCl2+          9.728e-31   9.123e-31   -30.012   -30.040    -0.028     (0)  
-   FeHSO4+2        2.995e-33   2.307e-33   -32.524   -32.637    -0.113     (0)  
-   FeCl3           4.268e-35   4.272e-35   -34.370   -34.369     0.000     (0)  
-   Fe2(OH)2+4      6.646e-38   2.339e-38   -37.177   -37.631    -0.454     (0)  
-   Fe3(OH)4+5      0.000e+00   0.000e+00   -49.443   -50.151    -0.709     (0)  
-H(0)          2.406e-11
-   H2              1.203e-11   1.204e-11   -10.920   -10.919     0.000     28.61
+   FeOH+2          3.812e-20   2.949e-20   -19.419   -19.530    -0.111     (0)  
+   FeSO4+          1.354e-25   1.270e-25   -24.868   -24.896    -0.028     (0)  
+   Fe+3            5.290e-26   3.086e-26   -25.277   -25.511    -0.234     (0)  
+   Fe(SO4)2-       1.113e-27   1.043e-27   -26.953   -26.982    -0.028     (0)  
+   FeCl+2          5.641e-28   4.364e-28   -27.249   -27.360    -0.111     (0)  
+   FeCl2+          9.733e-31   9.128e-31   -30.012   -30.040    -0.028     (0)  
+   FeHSO4+2        2.984e-33   2.298e-33   -32.525   -32.639    -0.113     (0)  
+   FeCl3           4.270e-35   4.274e-35   -34.370   -34.369     0.000     (0)  
+   Fe2(OH)2+4      6.646e-38   2.340e-38   -37.177   -37.631    -0.453     (0)  
+   Fe3(OH)4+5      0.000e+00   0.000e+00   -49.443   -50.151    -0.708     (0)  
+H(0)          2.408e-11
+   H2              1.204e-11   1.205e-11   -10.919   -10.919     0.000     28.61
 Na            5.000e-04
-   Na+             4.990e-04   4.678e-04    -3.302    -3.330    -0.028     -1.44
-   NaSO4-          7.392e-07   6.889e-07    -6.131    -6.162    -0.031     14.65
-   NaHCO3          2.211e-07   2.215e-07    -6.655    -6.655     0.001     28.00
-   NaOH            7.002e-20   7.008e-20   -19.155   -19.154     0.000     (0)  
+   Na+             4.967e-04   4.656e-04    -3.304    -3.332    -0.028     -1.44
+   NaSO4-          3.032e-06   2.845e-06    -5.518    -5.546    -0.028    -18.09
+   NaHCO3          2.867e-07   2.872e-07    -6.543    -6.542     0.001     31.73
+   NaOH            6.968e-20   6.974e-20   -19.157   -19.157     0.000     (0)  
 O(0)          0.000e+00
-   O2              0.000e+00   0.000e+00   -70.542   -70.541     0.000     30.40
+   O2              0.000e+00   0.000e+00   -70.542   -70.542     0.000     30.40
 S(-2)         1.073e-09
-   HS-             1.016e-09   9.515e-10    -8.993    -9.022    -0.029     20.63
-   H2S             5.616e-11   5.621e-11   -10.251   -10.250     0.000     36.27
-   S-2             2.199e-14   1.701e-14   -13.658   -13.769    -0.112     (0)  
-   Fe(HS)2         5.026e-18   5.030e-18   -17.299   -17.298     0.000     (0)  
-   (H2S)2          1.663e-22   1.665e-22   -21.779   -21.779     0.000     30.09
-   Fe(HS)3-        5.563e-25   5.211e-25   -24.255   -24.283    -0.028     (0)  
+   HS-             1.016e-09   9.516e-10    -8.993    -9.022    -0.029     20.63
+   H2S             5.618e-11   5.622e-11   -10.250   -10.250     0.000     36.27
+   S-2             2.199e-14   1.701e-14   -13.658   -13.769    -0.111     (0)  
+   Fe(HS)2         5.031e-18   5.035e-18   -17.298   -17.298     0.000     (0)  
+   (H2S)2          1.664e-22   1.666e-22   -21.779   -21.778     0.000     30.09
+   Fe(HS)3-        5.569e-25   5.218e-25   -24.254   -24.283    -0.028     (0)  
 S(6)          5.333e-04
-   SO4-2           4.875e-04   3.769e-04    -3.312    -3.424    -0.112     14.90
-   CaSO4           4.511e-05   4.515e-05    -4.346    -4.345     0.000      7.50
-   NaSO4-          7.392e-07   6.889e-07    -6.131    -6.162    -0.031     14.65
-   FeSO4           4.176e-10   4.179e-10    -9.379    -9.379     0.000     18.97
-   HSO4-           2.643e-10   2.476e-10    -9.578    -9.606    -0.028     40.30
-   CaHSO4+         2.141e-12   2.005e-12   -11.669   -11.698    -0.028     (0)  
-   FeHSO4+         1.981e-17   1.856e-17   -16.703   -16.731    -0.028     (0)  
-   FeSO4+          1.360e-25   1.275e-25   -24.867   -24.894    -0.028     (0)  
-   Fe(SO4)2-       1.122e-27   1.051e-27   -26.950   -26.978    -0.028     (0)  
-   FeHSO4+2        2.995e-33   2.307e-33   -32.524   -32.637    -0.113     (0)  
+   SO4-2           4.854e-04   3.754e-04    -3.314    -3.426    -0.112     16.58
+   CaSO4           4.494e-05   4.498e-05    -4.347    -4.347     0.000      7.50
+   NaSO4-          3.032e-06   2.845e-06    -5.518    -5.546    -0.028    -18.09
+   FeSO4           4.161e-10   4.165e-10    -9.381    -9.380     0.000     18.97
+   HSO4-           2.632e-10   2.466e-10    -9.580    -9.608    -0.028     40.30
+   CaHSO4+         2.132e-12   1.998e-12   -11.671   -11.699    -0.028     (0)  
+   FeHSO4+         1.975e-17   1.850e-17   -16.705   -16.733    -0.028     (0)  
+   FeSO4+          1.354e-25   1.270e-25   -24.868   -24.896    -0.028     (0)  
+   Fe(SO4)2-       1.113e-27   1.043e-27   -26.953   -26.982    -0.028     (0)  
+   FeHSO4+2        2.984e-33   2.298e-33   -32.525   -32.639    -0.113     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
@@ -433,7 +434,7 @@ S(6)          5.333e-04
   Anhydrite        -2.32     -6.60   -4.28  CaSO4
   Aragonite        -0.14     -8.48   -8.34  CaCO3
   Calcite           0.00     -8.48   -8.48  CaCO3
-  CH4(g)           -8.85    -11.66   -2.80  CH4
+  CH4(g)           -8.85    -11.65   -2.80  CH4
   CO2(g)           -3.50     -4.97   -1.47  CO2	 Pressure   0.0 atm, phi 1.000
   Fe(OH)3(a)       -5.89     -1.00    4.89  Fe(OH)3
   FeS(ppt)         -5.14     -9.06   -3.92  FeS
@@ -446,12 +447,12 @@ S(6)          5.333e-04
   Hematite          2.01     -2.00   -4.01  Fe2O3
   Mackinawite      -4.41     -9.06   -4.65  FeS
   Melanterite      -9.42    -11.63   -2.21  FeSO4:7H2O
-  Mirabilite       -8.84    -10.08   -1.24  Na2SO4:10H2O
+  Mirabilite       -8.85    -10.09   -1.24  Na2SO4:10H2O
   O2(g)           -67.65    -70.54   -2.89  O2
-  Pyrite           -0.00    -18.48  -18.48  FeS2
+  Pyrite            0.00    -18.48  -18.48  FeS2
   Siderite         -2.62    -13.51  -10.89  FeCO3
   Sulfur           -7.36     -2.48    4.88  S
-  Thenardite       -9.78    -10.08   -0.30  Na2SO4
+  Thenardite       -9.79    -10.09   -0.30  Na2SO4
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -483,136 +484,136 @@ Reaction 1.
                                                       Moles in assemblage
 Phase               SI  log IAP  log K(T, P)   Initial       Final       Delta
 
-CO2(g)           -3.50    -4.97     -1.47    1.000e+01   1.000e+01   2.396e-03
+CO2(g)           -3.50    -4.97     -1.47    1.000e+01   1.000e+01   2.397e-03
 Calcite           0.00    -8.48     -8.48    1.000e+01   9.997e+00  -2.936e-03
 Goethite          0.00    -1.00     -1.00    1.000e+01   1.000e+01   1.333e-03
-Gypsum           -1.05    -5.63     -4.58    0.000e+00           0   0.000e+00
+Gypsum           -1.06    -5.64     -4.58    0.000e+00           0   0.000e+00
 Pyrite            0.00   -18.48    -18.48    1.000e+01   9.999e+00  -1.333e-03
 
 -----------------------------Solution composition------------------------------
 
 	Elements           Molality       Moles
 
-	C                 5.395e-04   5.395e-04
+	C                 5.389e-04   5.389e-04
 	Ca                2.936e-03   2.936e-03
 	Cl                2.500e-03   2.500e-03
-	Fe                2.149e-08   2.149e-08
+	Fe                2.153e-08   2.153e-08
 	Na                2.500e-03   2.500e-03
 	S                 2.667e-03   2.667e-03
 
 ----------------------------Description of solution----------------------------
 
-                                       pH  =   7.980      Charge balance
+                                       pH  =   7.979      Charge balance
                                        pe  =  -3.966      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  25°C)  = 863
-                          Density (g/cm³)  =   0.99755
+      Specific Conductance (µS/cm,  25°C)  = 913
+                          Density (g/cm³)  =   0.99754
                                Volume (L)  =   1.00300
-                        Viscosity (mPa s)  =   0.89264
+                        Viscosity (mPa s)  =   0.89302
                         Activity of water  =   1.000
-                 Ionic strength (mol/kgw)  =   1.225e-02
+                 Ionic strength (mol/kgw)  =   1.219e-02
                        Mass of water (kg)  =   1.000e+00
-                 Total alkalinity (eq/kg)  =   5.386e-04
-                       Total CO2 (mol/kg)  =   5.395e-04
+                 Total alkalinity (eq/kg)  =   5.379e-04
+                       Total CO2 (mol/kg)  =   5.389e-04
                          Temperature (°C)  =  25.00
-                  Electrical balance (eq)  =  -1.151e-09
+                  Electrical balance (eq)  =  -1.217e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  24
+                               Iterations  =  25
                                   Total H  = 1.110111e+02
-                                  Total O  = 5.551757e+01
+                                  Total O  = 5.551756e+01
 
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
    Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
-   OH-             1.083e-06   9.654e-07    -5.965    -6.015    -0.050     -4.02
-   H+              1.156e-08   1.048e-08    -7.937    -7.980    -0.043      0.00
+   OH-             1.082e-06   9.640e-07    -5.966    -6.016    -0.050     -4.02
+   H+              1.158e-08   1.050e-08    -7.936    -7.979    -0.042      0.00
    H2O             5.551e+01   9.998e-01     1.744    -0.000     0.000     18.07
-C(-4)         2.067e-13
-   CH4             2.067e-13   2.073e-13   -12.685   -12.683     0.001     35.46
-C(4)          5.395e-04
-   HCO3-           5.089e-04   4.565e-04    -3.293    -3.341    -0.047     24.67
+C(-4)         2.095e-13
+   CH4             2.095e-13   2.101e-13   -12.679   -12.678     0.001     35.46
+C(4)          5.389e-04
+   HCO3-           5.081e-04   4.558e-04    -3.294    -3.341    -0.047     24.66
    CO2             1.074e-05   1.076e-05    -4.969    -4.968     0.001     34.43
-   CaHCO3+         1.051e-05   9.443e-06    -4.979    -5.025    -0.046      9.73
-   CaCO3           5.547e-06   5.563e-06    -5.256    -5.255     0.001    -14.60
-   CO3-2           3.154e-06   2.042e-06    -5.501    -5.690    -0.189     -3.73
-   NaHCO3          6.745e-07   6.789e-07    -6.171    -6.168     0.003     28.00
-   FeHCO3+         5.705e-10   5.097e-10    -9.244    -9.293    -0.049     (0)  
-   FeCO3           5.454e-10   5.470e-10    -9.263    -9.262     0.001     (0)  
+   CaHCO3+         1.052e-05   9.457e-06    -4.978    -5.024    -0.046      9.73
+   CaCO3           5.548e-06   5.563e-06    -5.256    -5.255     0.001    -14.60
+   CO3-2           3.142e-06   2.037e-06    -5.503    -5.691    -0.188     -3.63
+   NaHCO3          8.635e-07   8.683e-07    -6.064    -6.061     0.002     31.73
+   FeHCO3+         5.721e-10   5.113e-10    -9.243    -9.291    -0.049     (0)  
+   FeCO3           5.464e-10   5.479e-10    -9.263    -9.261     0.001     (0)  
    (CO2)2          2.119e-12   2.125e-12   -11.674   -11.673     0.001     68.87
 Ca            2.936e-03
-   Ca+2            2.506e-03   1.621e-03    -2.601    -2.790    -0.189    -17.90
-   CaSO4           4.140e-04   4.152e-04    -3.383    -3.382     0.001      7.50
-   CaHCO3+         1.051e-05   9.443e-06    -4.979    -5.025    -0.046      9.73
-   CaCO3           5.547e-06   5.563e-06    -5.256    -5.255     0.001    -14.60
-   CaOH+           2.873e-08   2.567e-08    -7.542    -7.591    -0.049     (0)  
-   CaHSO4+         3.202e-11   2.861e-11   -10.495   -10.544    -0.049     (0)  
+   Ca+2            2.511e-03   1.626e-03    -2.600    -2.789    -0.189    -17.90
+   CaSO4           4.088e-04   4.100e-04    -3.388    -3.387     0.001      7.50
+   CaHCO3+         1.052e-05   9.457e-06    -4.978    -5.024    -0.046      9.73
+   CaCO3           5.548e-06   5.563e-06    -5.256    -5.255     0.001    -14.60
+   CaOH+           2.876e-08   2.570e-08    -7.541    -7.590    -0.049     (0)  
+   CaHSO4+         3.165e-11   2.829e-11   -10.500   -10.548    -0.049     (0)  
 Cl            2.500e-03
    Cl-             2.500e-03   2.230e-03    -2.602    -2.652    -0.050     18.15
-   FeCl+           3.846e-11   3.436e-11   -10.415   -10.464    -0.049     (0)  
-   HCl             7.956e-12   8.052e-12   -11.099   -11.094     0.005     (0)  
-   FeCl+2          1.205e-26   7.758e-27   -25.919   -26.110    -0.191     (0)  
-   FeCl2+          8.626e-29   7.728e-29   -28.064   -28.112    -0.048     (0)  
-   FeCl3           1.718e-32   1.723e-32   -31.765   -31.764     0.001     (0)  
-Fe(2)         2.149e-08
-   Fe+2            1.711e-08   1.116e-08    -7.767    -7.952    -0.185    -21.90
-   FeSO4           2.851e-09   2.859e-09    -8.545    -8.544     0.001     18.97
-   FeHCO3+         5.705e-10   5.097e-10    -9.244    -9.293    -0.049     (0)  
-   FeCO3           5.454e-10   5.470e-10    -9.263    -9.262     0.001     (0)  
-   FeOH+           3.759e-10   3.367e-10    -9.425    -9.473    -0.048     (0)  
-   FeCl+           3.846e-11   3.436e-11   -10.415   -10.464    -0.049     (0)  
-   Fe(OH)2         2.726e-13   2.734e-13   -12.564   -12.563     0.001     (0)  
-   Fe(OH)3-        1.082e-15   9.689e-16   -14.966   -15.014    -0.048     (0)  
-   FeHSO4+         2.205e-16   1.970e-16   -15.657   -15.706    -0.049     (0)  
-   Fe(HS)2         2.775e-18   2.783e-18   -17.557   -17.555     0.001     (0)  
-   Fe(HS)3-        1.794e-25   1.603e-25   -24.746   -24.795    -0.049     (0)  
+   FeCl+           3.864e-11   3.453e-11   -10.413   -10.462    -0.049     (0)  
+   HCl             7.970e-12   8.066e-12   -11.099   -11.093     0.005     (0)  
+   FeCl+2          1.209e-26   7.794e-27   -25.918   -26.108    -0.191     (0)  
+   FeCl2+          8.666e-29   7.765e-29   -28.062   -28.110    -0.048     (0)  
+   FeCl3           1.727e-32   1.732e-32   -31.763   -31.761     0.001     (0)  
+Fe(2)         2.153e-08
+   Fe+2            1.717e-08   1.122e-08    -7.765    -7.950    -0.185    -21.90
+   FeSO4           2.820e-09   2.828e-09    -8.550    -8.549     0.001     18.97
+   FeHCO3+         5.721e-10   5.113e-10    -9.243    -9.291    -0.049     (0)  
+   FeCO3           5.464e-10   5.479e-10    -9.263    -9.261     0.001     (0)  
+   FeOH+           3.770e-10   3.378e-10    -9.424    -9.471    -0.048     (0)  
+   FeCl+           3.864e-11   3.453e-11   -10.413   -10.462    -0.049     (0)  
+   Fe(OH)2         2.731e-13   2.739e-13   -12.564   -12.562     0.001     (0)  
+   Fe(OH)3-        1.082e-15   9.691e-16   -14.966   -15.014    -0.048     (0)  
+   FeHSO4+         2.183e-16   1.951e-16   -15.661   -15.710    -0.049     (0)  
+   Fe(HS)2         2.785e-18   2.793e-18   -17.555   -17.554     0.001     (0)  
+   Fe(HS)3-        1.799e-25   1.607e-25   -24.745   -24.794    -0.049     (0)  
 Fe(3)         3.263e-14
    Fe(OH)3         2.746e-14   2.754e-14   -13.561   -13.560     0.001     (0)  
-   Fe(OH)4-        2.670e-15   2.396e-15   -14.573   -14.621    -0.047     (0)  
-   Fe(OH)2+        2.498e-15   2.241e-15   -14.602   -14.650    -0.047     (0)  
-   FeOH+2          1.102e-19   7.095e-20   -18.958   -19.149    -0.191     (0)  
-   FeSO4+          2.031e-24   1.819e-24   -23.692   -23.740    -0.048     (0)  
-   Fe+3            2.782e-25   1.152e-25   -24.556   -24.939    -0.383     (0)  
-   Fe(SO4)2-       6.414e-26   5.731e-26   -25.193   -25.242    -0.049     (0)  
-   FeCl+2          1.205e-26   7.758e-27   -25.919   -26.110    -0.191     (0)  
-   FeCl2+          8.626e-29   7.728e-29   -28.064   -28.112    -0.048     (0)  
-   FeHSO4+2        8.015e-32   5.106e-32   -31.096   -31.292    -0.196     (0)  
-   FeCl3           1.718e-32   1.723e-32   -31.765   -31.764     0.001     (0)  
-   Fe2(OH)2+4      8.227e-37   1.355e-37   -36.085   -36.868    -0.783     (0)  
-   Fe3(OH)4+5      0.000e+00   0.000e+00   -47.974   -49.198    -1.224     (0)  
-H(0)          1.329e-11
-   H2              6.643e-12   6.661e-12   -11.178   -11.176     0.001     28.61
+   Fe(OH)4-        2.666e-15   2.392e-15   -14.574   -14.621    -0.047     (0)  
+   Fe(OH)2+        2.501e-15   2.244e-15   -14.602   -14.649    -0.047     (0)  
+   FeOH+2          1.104e-19   7.116e-20   -18.957   -19.148    -0.191     (0)  
+   FeSO4+          2.007e-24   1.799e-24   -23.697   -23.745    -0.048     (0)  
+   Fe+3            2.789e-25   1.157e-25   -24.555   -24.937    -0.382     (0)  
+   Fe(SO4)2-       6.243e-26   5.579e-26   -25.205   -25.253    -0.049     (0)  
+   FeCl+2          1.209e-26   7.794e-27   -25.918   -26.108    -0.191     (0)  
+   FeCl2+          8.666e-29   7.765e-29   -28.062   -28.110    -0.048     (0)  
+   FeHSO4+2        7.929e-32   5.056e-32   -31.101   -31.296    -0.195     (0)  
+   FeCl3           1.727e-32   1.732e-32   -31.763   -31.761     0.001     (0)  
+   Fe2(OH)2+4      8.242e-37   1.363e-37   -36.084   -36.866    -0.782     (0)  
+   Fe3(OH)4+5      0.000e+00   0.000e+00   -47.973   -49.194    -1.221     (0)  
+H(0)          1.333e-11
+   H2              6.665e-12   6.684e-12   -11.176   -11.175     0.001     28.61
 Na            2.500e-03
-   Na+             2.485e-03   2.224e-03    -2.605    -2.653    -0.048     -1.36
-   NaSO4-          1.425e-05   1.251e-05    -4.846    -4.903    -0.056     14.91
-   NaHCO3          6.745e-07   6.789e-07    -6.171    -6.168     0.003     28.00
-   NaOH            2.141e-19   2.147e-19   -18.669   -18.668     0.001     (0)  
+   Na+             2.443e-03   2.187e-03    -2.612    -2.660    -0.048     -1.36
+   NaSO4-          5.624e-05   5.047e-05    -4.250    -4.297    -0.047    -14.46
+   NaHCO3          8.635e-07   8.683e-07    -6.064    -6.061     0.002     31.73
+   NaOH            2.103e-19   2.108e-19   -18.677   -18.676     0.001     (0)  
 O(0)          0.000e+00
-   O2              0.000e+00   0.000e+00   -70.029   -70.027     0.001     30.40
-S(-2)         6.419e-10
-   HS-             5.935e-10   5.289e-10    -9.227    -9.277    -0.050     20.68
-   H2S             4.834e-11   4.847e-11   -10.316   -10.315     0.001     36.27
-   S-2             9.463e-15   6.094e-15   -14.024   -14.215    -0.191     (0)  
-   Fe(HS)2         2.775e-18   2.783e-18   -17.557   -17.555     0.001     (0)  
-   (H2S)2          1.235e-22   1.238e-22   -21.908   -21.907     0.001     30.09
-   Fe(HS)3-        1.794e-25   1.603e-25   -24.746   -24.795    -0.049     (0)  
+   O2              0.000e+00   0.000e+00   -70.031   -70.030     0.001     30.40
+S(-2)         6.414e-10
+   HS-             5.930e-10   5.286e-10    -9.227    -9.277    -0.050     20.68
+   H2S             4.838e-11   4.851e-11   -10.315   -10.314     0.001     36.27
+   S-2             9.434e-15   6.082e-15   -14.025   -14.216    -0.191     (0)  
+   Fe(HS)2         2.785e-18   2.793e-18   -17.555   -17.554     0.001     (0)  
+   (H2S)2          1.237e-22   1.240e-22   -21.908   -21.907     0.001     30.09
+   Fe(HS)3-        1.799e-25   1.607e-25   -24.745   -24.794    -0.049     (0)  
 S(6)          2.667e-03
-   SO4-2           2.238e-03   1.440e-03    -2.650    -2.842    -0.192     15.09
-   CaSO4           4.140e-04   4.152e-04    -3.383    -3.382     0.001      7.50
-   NaSO4-          1.425e-05   1.251e-05    -4.846    -4.903    -0.056     14.91
-   FeSO4           2.851e-09   2.859e-09    -8.545    -8.544     0.001     18.97
-   HSO4-           1.643e-09   1.467e-09    -8.784    -8.833    -0.049     40.35
-   CaHSO4+         3.202e-11   2.861e-11   -10.495   -10.544    -0.049     (0)  
-   FeHSO4+         2.205e-16   1.970e-16   -15.657   -15.706    -0.049     (0)  
-   FeSO4+          2.031e-24   1.819e-24   -23.692   -23.740    -0.048     (0)  
-   Fe(SO4)2-       6.414e-26   5.731e-26   -25.193   -25.242    -0.049     (0)  
-   FeHSO4+2        8.015e-32   5.106e-32   -31.096   -31.292    -0.196     (0)  
+   SO4-2           2.202e-03   1.418e-03    -2.657    -2.848    -0.191     18.23
+   CaSO4           4.088e-04   4.100e-04    -3.388    -3.387     0.001      7.50
+   NaSO4-          5.624e-05   5.047e-05    -4.250    -4.297    -0.047    -14.46
+   FeSO4           2.820e-09   2.828e-09    -8.550    -8.549     0.001     18.97
+   HSO4-           1.619e-09   1.447e-09    -8.791    -8.840    -0.049     40.35
+   CaHSO4+         3.165e-11   2.829e-11   -10.500   -10.548    -0.049     (0)  
+   FeHSO4+         2.183e-16   1.951e-16   -15.661   -15.710    -0.049     (0)  
+   FeSO4+          2.007e-24   1.799e-24   -23.697   -23.745    -0.048     (0)  
+   Fe(SO4)2-       6.243e-26   5.579e-26   -25.205   -25.253    -0.049     (0)  
+   FeHSO4+2        7.929e-32   5.056e-32   -31.101   -31.296    -0.195     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
-  Anhydrite        -1.35     -5.63   -4.28  CaSO4
+  Anhydrite        -1.36     -5.64   -4.28  CaSO4
   Aragonite        -0.14     -8.48   -8.34  CaCO3
   Calcite           0.00     -8.48   -8.48  CaCO3
   CH4(g)           -9.88    -12.68   -2.80  CH4
@@ -620,20 +621,20 @@ S(6)          2.667e-03
   Fe(OH)3(a)       -5.89     -1.00    4.89  Fe(OH)3
   FeS(ppt)         -5.33     -9.25   -3.92  FeS
   Goethite          0.00     -1.00   -1.00  FeOOH
-  Gypsum           -1.05     -5.63   -4.58  CaSO4:2H2O
-  H2(g)            -8.08    -11.18   -3.10  H2
+  Gypsum           -1.06     -5.64   -4.58  CaSO4:2H2O
+  H2(g)            -8.07    -11.17   -3.10  H2
   H2O(g)           -1.50     -0.00    1.50  H2O
   H2S(g)           -9.32    -17.26   -7.94  H2S
-  Halite           -6.87     -5.30    1.57  NaCl
+  Halite           -6.88     -5.31    1.57  NaCl
   Hematite          2.01     -2.00   -4.01  Fe2O3
   Mackinawite      -4.60     -9.25   -4.65  FeS
-  Melanterite      -8.59    -10.79   -2.21  FeSO4:7H2O
-  Mirabilite       -6.91     -8.15   -1.24  Na2SO4:10H2O
-  O2(g)           -67.13    -70.03   -2.89  O2
+  Melanterite      -8.59    -10.80   -2.21  FeSO4:7H2O
+  Mirabilite       -6.93     -8.17   -1.24  Na2SO4:10H2O
+  O2(g)           -67.14    -70.03   -2.89  O2
   Pyrite            0.00    -18.48  -18.48  FeS2
   Siderite         -2.75    -13.64  -10.89  FeCO3
   Sulfur           -7.17     -2.29    4.88  S
-  Thenardite       -7.85     -8.15   -0.30  Na2SO4
+  Thenardite       -7.87     -8.17   -0.30  Na2SO4
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -666,39 +667,39 @@ Reaction 1.
 Phase               SI  log IAP  log K(T, P)   Initial       Final       Delta
 
 CO2(g)           -3.50    -4.97     -1.47    1.000e+01   1.001e+01   5.107e-03
-Calcite           0.00    -8.48     -8.48    1.000e+01   9.994e+00  -5.558e-03
+Calcite           0.00    -8.48     -8.48    1.000e+01   9.994e+00  -5.557e-03
 Goethite          0.00    -1.00     -1.00    1.000e+01   1.000e+01   2.667e-03
-Gypsum           -0.63    -5.22     -4.58    0.000e+00           0   0.000e+00
-Pyrite            0.00   -18.48    -18.48    1.000e+01   9.997e+00  -2.667e-03
+Gypsum           -0.64    -5.22     -4.58    0.000e+00           0   0.000e+00
+Pyrite           -0.00   -18.48    -18.48    1.000e+01   9.997e+00  -2.667e-03
 
 -----------------------------Solution composition------------------------------
 
 	Elements           Molality       Moles
 
-	C                 4.511e-04   4.511e-04
-	Ca                5.558e-03   5.558e-03
+	C                 4.499e-04   4.499e-04
+	Ca                5.557e-03   5.557e-03
 	Cl                5.000e-03   5.000e-03
-	Fe                3.488e-08   3.488e-08
+	Fe                3.497e-08   3.497e-08
 	Na                5.000e-03   5.000e-03
 	S                 5.333e-03   5.333e-03
 
 ----------------------------Description of solution----------------------------
 
-                                       pH  =   7.881      Charge balance
+                                       pH  =   7.879      Charge balance
                                        pe  =  -3.812      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  25°C)  = 1564
-                          Density (g/cm³)  =   0.99801
-                               Volume (L)  =   1.00303
-                        Viscosity (mPa s)  =   0.89416
+      Specific Conductance (µS/cm,  25°C)  = 1657
+                          Density (g/cm³)  =   0.99799
+                               Volume (L)  =   1.00304
+                        Viscosity (mPa s)  =   0.89443
                         Activity of water  =   1.000
-                 Ionic strength (mol/kgw)  =   2.256e-02
+                 Ionic strength (mol/kgw)  =   2.237e-02
                        Mass of water (kg)  =   1.000e+00
-                 Total alkalinity (eq/kg)  =   4.491e-04
-                       Total CO2 (mol/kg)  =   4.511e-04
+                 Total alkalinity (eq/kg)  =   4.479e-04
+                       Total CO2 (mol/kg)  =   4.499e-04
                          Temperature (°C)  =  25.00
                   Electrical balance (eq)  =  -1.217e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  25
+                               Iterations  =  27
                                   Total H  = 1.110098e+02
                                   Total O  = 5.552734e+01
 
@@ -707,115 +708,115 @@ Pyrite            0.00   -18.48    -18.48    1.000e+01   9.997e+00  -2.667e-03
                                                Log       Log       Log    mole V
    Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
-   OH-             8.939e-07   7.690e-07    -6.049    -6.114    -0.065     -3.97
-   H+              1.487e-08   1.316e-08    -7.828    -7.881    -0.053      0.00
+   OH-             8.906e-07   7.666e-07    -6.050    -6.115    -0.065     -3.97
+   H+              1.491e-08   1.320e-08    -7.827    -7.879    -0.053      0.00
    H2O             5.551e+01   9.997e-01     1.744    -0.000     0.000     18.07
-C(-4)         7.410e-14
-   CH4             7.410e-14   7.448e-14   -13.130   -13.128     0.002     35.46
-C(4)          4.511e-04
-   HCO3-           4.180e-04   3.636e-04    -3.379    -3.439    -0.060     24.74
-   CaHCO3+         1.358e-05   1.185e-05    -4.867    -4.926    -0.059      9.76
+C(-4)         7.563e-14
+   CH4             7.563e-14   7.602e-14   -13.121   -13.119     0.002     35.46
+C(4)          4.499e-04
+   HCO3-           4.165e-04   3.625e-04    -3.380    -3.441    -0.060     24.70
+   CaHCO3+         1.362e-05   1.189e-05    -4.866    -4.925    -0.059      9.76
    CO2             1.072e-05   1.076e-05    -4.970    -4.968     0.001     34.43
-   CaCO3           5.534e-06   5.563e-06    -5.257    -5.255     0.002    -14.60
-   CO3-2           2.263e-06   1.296e-06    -5.645    -5.887    -0.242     -3.56
-   NaHCO3          1.031e-06   1.044e-06    -5.987    -5.981     0.005     28.00
-   FeHCO3+         6.511e-10   5.630e-10    -9.186    -9.250    -0.063     (0)  
-   FeCO3           4.789e-10   4.814e-10    -9.320    -9.318     0.002     (0)  
+   CaCO3           5.535e-06   5.563e-06    -5.257    -5.255     0.002    -14.60
+   CO3-2           2.244e-06   1.288e-06    -5.649    -5.890    -0.241     -3.47
+   NaHCO3          1.306e-06   1.319e-06    -5.884    -5.880     0.004     31.73
+   FeHCO3+         6.545e-10   5.662e-10    -9.184    -9.247    -0.063     (0)  
+   FeCO3           4.801e-10   4.826e-10    -9.319    -9.316     0.002     (0)  
    (CO2)2          2.114e-12   2.125e-12   -11.675   -11.673     0.002     68.87
-Ca            5.558e-03
-   Ca+2            4.461e-03   2.555e-03    -2.351    -2.593    -0.242    -17.79
-   CaSO4           1.078e-03   1.083e-03    -2.967    -2.965     0.002      7.50
-   CaHCO3+         1.358e-05   1.185e-05    -4.867    -4.926    -0.059      9.76
-   CaCO3           5.534e-06   5.563e-06    -5.257    -5.255     0.002    -14.60
-   CaOH+           3.726e-08   3.222e-08    -7.429    -7.492    -0.063     (0)  
-   CaHSO4+         1.084e-10   9.369e-11    -9.965   -10.028    -0.063     (0)  
+Ca            5.557e-03
+   Ca+2            4.481e-03   2.571e-03    -2.349    -2.590    -0.241    -17.79
+   CaSO4           1.057e-03   1.063e-03    -2.976    -2.974     0.002      7.50
+   CaHCO3+         1.362e-05   1.189e-05    -4.866    -4.925    -0.059      9.76
+   CaCO3           5.535e-06   5.563e-06    -5.257    -5.255     0.002    -14.60
+   CaOH+           3.736e-08   3.232e-08    -7.428    -7.491    -0.063     (0)  
+   CaHSO4+         1.066e-10   9.220e-11    -9.972   -10.035    -0.063     (0)  
 Cl            5.000e-03
-   Cl-             5.000e-03   4.309e-03    -2.301    -2.366    -0.065     18.19
-   FeCl+           1.065e-10   9.209e-11    -9.973   -10.036    -0.063     (0)  
-   HCl             1.910e-11   1.953e-11   -10.719   -10.709     0.010     (0)  
-   FeCl+2          5.223e-26   2.966e-26   -25.282   -25.528    -0.246     (0)  
-   FeCl2+          6.577e-28   5.709e-28   -27.182   -27.243    -0.061     (0)  
-   FeCl3           2.447e-31   2.460e-31   -30.611   -30.609     0.002     (0)  
-Fe(2)         3.488e-08
-   Fe+2            2.668e-08   1.548e-08    -7.574    -7.810    -0.236    -21.80
-   FeSO4           6.531e-09   6.565e-09    -8.185    -8.183     0.002     18.97
-   FeHCO3+         6.511e-10   5.630e-10    -9.186    -9.250    -0.063     (0)  
-   FeCO3           4.789e-10   4.814e-10    -9.320    -9.318     0.002     (0)  
-   FeOH+           4.285e-10   3.720e-10    -9.368    -9.429    -0.061     (0)  
-   FeCl+           1.065e-10   9.209e-11    -9.973   -10.036    -0.063     (0)  
-   Fe(OH)2         2.393e-13   2.406e-13   -12.621   -12.619     0.002     (0)  
-   Fe(OH)3-        7.823e-16   6.790e-16   -15.107   -15.168    -0.061     (0)  
-   FeHSO4+         6.566e-16   5.677e-16   -15.183   -15.246    -0.063     (0)  
-   Fe(HS)2         2.144e-18   2.155e-18   -17.669   -17.667     0.002     (0)  
-   Fe(HS)3-        1.072e-25   9.273e-26   -24.970   -25.033    -0.063     (0)  
+   Cl-             5.000e-03   4.311e-03    -2.301    -2.365    -0.064     18.18
+   FeCl+           1.074e-10   9.295e-11    -9.969   -10.032    -0.063     (0)  
+   HCl             1.918e-11   1.960e-11   -10.717   -10.708     0.010     (0)  
+   FeCl+2          5.265e-26   2.995e-26   -25.279   -25.524    -0.245     (0)  
+   FeCl2+          6.642e-28   5.769e-28   -27.178   -27.239    -0.061     (0)  
+   FeCl3           2.474e-31   2.487e-31   -30.607   -30.604     0.002     (0)  
+Fe(2)         3.497e-08
+   Fe+2            2.687e-08   1.562e-08    -7.571    -7.806    -0.236    -21.80
+   FeSO4           6.423e-09   6.456e-09    -8.192    -8.190     0.002     18.97
+   FeHCO3+         6.545e-10   5.662e-10    -9.184    -9.247    -0.063     (0)  
+   FeCO3           4.801e-10   4.826e-10    -9.319    -9.316     0.002     (0)  
+   FeOH+           4.307e-10   3.741e-10    -9.366    -9.427    -0.061     (0)  
+   FeCl+           1.074e-10   9.295e-11    -9.969   -10.032    -0.063     (0)  
+   Fe(OH)2         2.399e-13   2.412e-13   -12.620   -12.618     0.002     (0)  
+   Fe(OH)3-        7.814e-16   6.787e-16   -15.107   -15.168    -0.061     (0)  
+   FeHSO4+         6.475e-16   5.601e-16   -15.189   -15.252    -0.063     (0)  
+   Fe(HS)2         2.155e-18   2.166e-18   -17.667   -17.664     0.002     (0)  
+   Fe(HS)3-        1.075e-25   9.303e-26   -24.968   -25.031    -0.063     (0)  
 Fe(3)         3.282e-14
    Fe(OH)3         2.739e-14   2.753e-14   -13.562   -13.560     0.002     (0)  
-   Fe(OH)2+        3.233e-15   2.813e-15   -14.490   -14.551    -0.060     (0)  
-   Fe(OH)4-        2.193e-15   1.908e-15   -14.659   -14.719    -0.060     (0)  
-   FeOH+2          1.969e-19   1.118e-19   -18.706   -18.952    -0.246     (0)  
-   FeSO4+          6.864e-24   5.959e-24   -23.163   -23.225    -0.061     (0)  
-   Fe+3            6.842e-25   2.279e-25   -24.165   -24.642    -0.477     (0)  
-   Fe(SO4)2-       3.595e-25   3.109e-25   -24.444   -24.507    -0.063     (0)  
-   FeCl+2          5.223e-26   2.966e-26   -25.282   -25.528    -0.246     (0)  
-   FeCl2+          6.577e-28   5.709e-28   -27.182   -27.243    -0.061     (0)  
-   FeHSO4+2        3.756e-31   2.099e-31   -30.425   -30.678    -0.253     (0)  
-   FeCl3           2.447e-31   2.460e-31   -30.611   -30.609     0.002     (0)  
-   Fe2(OH)2+4      3.446e-36   3.365e-37   -35.463   -36.473    -1.010     (0)  
-   Fe3(OH)4+5      0.000e+00   0.000e+00   -47.125   -48.704    -1.579     (0)  
-H(0)          1.026e-11
-   H2              5.130e-12   5.157e-12   -11.290   -11.288     0.002     28.61
+   Fe(OH)2+        3.242e-15   2.822e-15   -14.489   -14.549    -0.060     (0)  
+   Fe(OH)4-        2.185e-15   1.902e-15   -14.661   -14.721    -0.060     (0)  
+   FeOH+2          1.978e-19   1.125e-19   -18.704   -18.949    -0.245     (0)  
+   FeSO4+          6.752e-24   5.864e-24   -23.171   -23.232    -0.061     (0)  
+   Fe+3            6.885e-25   2.301e-25   -24.162   -24.638    -0.476     (0)  
+   Fe(SO4)2-       3.447e-25   2.982e-25   -24.463   -24.525    -0.063     (0)  
+   FeCl+2          5.265e-26   2.995e-26   -25.279   -25.524    -0.245     (0)  
+   FeCl2+          6.642e-28   5.769e-28   -27.178   -27.239    -0.061     (0)  
+   FeHSO4+2        3.700e-31   2.072e-31   -30.432   -30.684    -0.252     (0)  
+   FeCl3           2.474e-31   2.487e-31   -30.607   -30.604     0.002     (0)  
+   Fe2(OH)2+4      3.462e-36   3.407e-37   -35.461   -36.468    -1.007     (0)  
+   Fe3(OH)4+5      0.000e+00   0.000e+00   -47.124   -48.697    -1.573     (0)  
+H(0)          1.031e-11
+   H2              5.157e-12   5.184e-12   -11.288   -11.285     0.002     28.61
 Na            5.000e-03
-   Na+             4.951e-03   4.293e-03    -2.305    -2.367    -0.062     -1.31
-   NaSO4-          4.771e-05   3.999e-05    -4.321    -4.398    -0.077     15.13
-   NaHCO3          1.031e-06   1.044e-06    -5.987    -5.981     0.005     28.00
-   NaOH            3.285e-19   3.302e-19   -18.484   -18.481     0.002     (0)  
+   Na+             4.817e-03   4.179e-03    -2.317    -2.379    -0.062     -1.31
+   NaSO4-          1.816e-04   1.581e-04    -3.741    -3.801    -0.060    -12.22
+   NaHCO3          1.306e-06   1.319e-06    -5.884    -5.880     0.004     31.73
+   NaOH            3.187e-19   3.204e-19   -18.497   -18.494     0.002     (0)  
 O(0)          0.000e+00
-   O2              0.000e+00   0.000e+00   -69.807   -69.805     0.002     30.40
-S(-2)         5.046e-10
-   HS-             4.593e-10   3.952e-10    -9.338    -9.403    -0.065     20.71
-   H2S             4.522e-11   4.546e-11   -10.345   -10.342     0.002     36.27
-   S-2             6.389e-15   3.628e-15   -14.195   -14.440    -0.246     (0)  
-   Fe(HS)2         2.144e-18   2.155e-18   -17.669   -17.667     0.002     (0)  
-   (H2S)2          1.083e-22   1.089e-22   -21.965   -21.963     0.002     30.09
-   Fe(HS)3-        1.072e-25   9.273e-26   -24.970   -25.033    -0.063     (0)  
+   O2              0.000e+00   0.000e+00   -69.812   -69.810     0.002     30.40
+S(-2)         5.035e-10
+   HS-             4.582e-10   3.945e-10    -9.339    -9.404    -0.065     20.71
+   H2S             4.528e-11   4.552e-11   -10.344   -10.342     0.002     36.27
+   S-2             6.345e-15   3.610e-15   -14.198   -14.443    -0.245     (0)  
+   Fe(HS)2         2.155e-18   2.166e-18   -17.667   -17.664     0.002     (0)  
+   (H2S)2          1.086e-22   1.092e-22   -21.964   -21.962     0.002     30.09
+   Fe(HS)3-        1.075e-25   9.303e-26   -24.968   -25.031    -0.063     (0)  
 S(6)          5.333e-03
-   SO4-2           4.208e-03   2.384e-03    -2.376    -2.623    -0.247     15.24
-   CaSO4           1.078e-03   1.083e-03    -2.967    -2.965     0.002      7.50
-   NaSO4-          4.771e-05   3.999e-05    -4.321    -4.398    -0.077     15.13
-   FeSO4           6.531e-09   6.565e-09    -8.185    -8.183     0.002     18.97
-   HSO4-           3.528e-09   3.050e-09    -8.453    -8.516    -0.063     40.39
-   CaHSO4+         1.084e-10   9.369e-11    -9.965   -10.028    -0.063     (0)  
-   FeHSO4+         6.566e-16   5.677e-16   -15.183   -15.246    -0.063     (0)  
-   FeSO4+          6.864e-24   5.959e-24   -23.163   -23.225    -0.061     (0)  
-   Fe(SO4)2-       3.595e-25   3.109e-25   -24.444   -24.507    -0.063     (0)  
-   FeHSO4+2        3.756e-31   2.099e-31   -30.425   -30.678    -0.253     (0)  
+   SO4-2           4.095e-03   2.325e-03    -2.388    -2.634    -0.246     19.46
+   CaSO4           1.057e-03   1.063e-03    -2.976    -2.974     0.002      7.50
+   NaSO4-          1.816e-04   1.581e-04    -3.741    -3.801    -0.060    -12.22
+   FeSO4           6.423e-09   6.456e-09    -8.192    -8.190     0.002     18.97
+   HSO4-           3.448e-09   2.983e-09    -8.462    -8.525    -0.063     40.39
+   CaHSO4+         1.066e-10   9.220e-11    -9.972   -10.035    -0.063     (0)  
+   FeHSO4+         6.475e-16   5.601e-16   -15.189   -15.252    -0.063     (0)  
+   FeSO4+          6.752e-24   5.864e-24   -23.171   -23.232    -0.061     (0)  
+   Fe(SO4)2-       3.447e-25   2.982e-25   -24.463   -24.525    -0.063     (0)  
+   FeHSO4+2        3.700e-31   2.072e-31   -30.432   -30.684    -0.252     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
-  Anhydrite        -0.94     -5.22   -4.28  CaSO4
+  Anhydrite        -0.95     -5.22   -4.28  CaSO4
   Aragonite        -0.14     -8.48   -8.34  CaCO3
   Calcite           0.00     -8.48   -8.48  CaCO3
-  CH4(g)          -10.33    -13.13   -2.80  CH4
+  CH4(g)          -10.32    -13.12   -2.80  CH4
   CO2(g)           -3.50     -4.97   -1.47  CO2	 Pressure   0.0 atm, phi 1.000
   Fe(OH)3(a)       -5.89     -1.00    4.89  Fe(OH)3
   FeS(ppt)         -5.42     -9.33   -3.92  FeS
   Goethite          0.00     -1.00   -1.00  FeOOH
-  Gypsum           -0.63     -5.22   -4.58  CaSO4:2H2O
-  H2(g)            -8.19    -11.29   -3.10  H2
+  Gypsum           -0.64     -5.22   -4.58  CaSO4:2H2O
+  H2(g)            -8.18    -11.29   -3.10  H2
   H2O(g)           -1.50     -0.00    1.50  H2O
   H2S(g)           -9.35    -17.28   -7.94  H2S
-  Halite           -6.30     -4.73    1.57  NaCl
+  Halite           -6.31     -4.74    1.57  NaCl
   Hematite          2.01     -2.00   -4.01  Fe2O3
   Mackinawite      -4.68     -9.33   -4.65  FeS
-  Melanterite      -8.22    -10.43   -2.21  FeSO4:7H2O
-  Mirabilite       -6.12     -7.36   -1.24  Na2SO4:10H2O
-  O2(g)           -66.91    -69.81   -2.89  O2
-  Pyrite            0.00    -18.48  -18.48  FeS2
+  Melanterite      -8.23    -10.44   -2.21  FeSO4:7H2O
+  Mirabilite       -6.15     -7.39   -1.24  Na2SO4:10H2O
+  O2(g)           -66.92    -69.81   -2.89  O2
+  Pyrite           -0.00    -18.48  -18.48  FeS2
   Siderite         -2.81    -13.70  -10.89  FeCO3
-  Sulfur           -7.09     -2.20    4.88  S
-  Thenardite       -7.06     -7.36   -0.30  Na2SO4
+  Sulfur           -7.09     -2.21    4.88  S
+  Thenardite       -7.09     -7.39   -0.30  Na2SO4
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -850,37 +851,37 @@ Phase               SI  log IAP  log K(T, P)   Initial       Final       Delta
 CO2(g)           -3.50    -4.97     -1.47    1.000e+01   1.002e+01   1.582e-02
 Calcite           0.00    -8.48     -8.48    1.000e+01   9.984e+00  -1.617e-02
 Goethite          0.00    -1.00     -1.00    1.000e+01   1.001e+01   8.000e-03
-Gypsum           -0.01    -4.59     -4.58    0.000e+00           0   0.000e+00
+Gypsum           -0.03    -4.61     -4.58    0.000e+00           0   0.000e+00
 Pyrite            0.00   -18.48    -18.48    1.000e+01   9.992e+00  -8.000e-03
 
 -----------------------------Solution composition------------------------------
 
 	Elements           Molality       Moles
 
-	C                 3.509e-04   3.509e-04
-	Ca                1.618e-02   1.617e-02
+	C                 3.486e-04   3.486e-04
+	Ca                1.617e-02   1.617e-02
 	Cl                1.500e-02   1.500e-02
-	Fe                8.187e-08   8.187e-08
+	Fe                8.225e-08   8.224e-08
 	Na                1.500e-02   1.500e-02
 	S                 1.600e-02   1.600e-02
 
 ----------------------------Description of solution----------------------------
 
-                                       pH  =   7.725      Charge balance
-                                       pe  =  -3.573      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  25°C)  = 4079
-                          Density (g/cm³)  =   0.99984
-                               Volume (L)  =   1.00316
-                        Viscosity (mPa s)  =   0.89935
+                                       pH  =   7.722      Charge balance
+                                       pe  =  -3.572      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm,  25°C)  = 4332
+                          Density (g/cm³)  =   0.99980
+                               Volume (L)  =   1.00321
+                        Viscosity (mPa s)  =   0.89930
                         Activity of water  =   0.999
-                 Ionic strength (mol/kgw)  =   6.093e-02
+                 Ionic strength (mol/kgw)  =   6.003e-02
                        Mass of water (kg)  =   9.999e-01
-                 Total alkalinity (eq/kg)  =   3.478e-04
-                       Total CO2 (mol/kg)  =   3.509e-04
+                 Total alkalinity (eq/kg)  =   3.455e-04
+                       Total CO2 (mol/kg)  =   3.486e-04
                          Temperature (°C)  =  25.00
-                  Electrical balance (eq)  =  -1.211e-09
+                  Electrical balance (eq)  =  -1.217e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  25
+                               Iterations  =  26
                                   Total H  = 1.110044e+02
                                   Total O  = 5.556709e+01
 
@@ -889,115 +890,115 @@ Pyrite            0.00   -18.48    -18.48    1.000e+01   9.992e+00  -8.000e-03
                                                Log       Log       Log    mole V
    Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
-   OH-             6.733e-07   5.372e-07    -6.172    -6.270    -0.098     -3.84
-   H+              2.226e-08   1.882e-08    -7.653    -7.725    -0.073      0.00
+   OH-             6.669e-07   5.328e-07    -6.176    -6.273    -0.097     -3.84
+   H+              2.242e-08   1.898e-08    -7.649    -7.722    -0.072      0.00
    H2O             5.551e+01   9.990e-01     1.744    -0.000     0.000     18.07
-C(-4)         1.588e-14
-   CH4             1.588e-14   1.611e-14   -13.799   -13.793     0.006     35.46
-C(4)          3.509e-04
-   HCO3-           3.108e-04   2.540e-04    -3.508    -3.595    -0.088     24.93
-   CaHCO3+         2.061e-05   1.696e-05    -4.686    -4.771    -0.085      9.81
+C(-4)         1.647e-14
+   CH4             1.647e-14   1.670e-14   -13.783   -13.777     0.006     35.46
+C(4)          3.486e-04
+   HCO3-           3.079e-04   2.519e-04    -3.512    -3.599    -0.087     24.82
+   CaHCO3+         2.076e-05   1.710e-05    -4.683    -4.767    -0.084      9.80
    CO2             1.066e-05   1.076e-05    -4.972    -4.968     0.004     34.43
-   CaCO3           5.486e-06   5.563e-06    -5.261    -5.255     0.006    -14.60
-   NaHCO3          1.966e-06   2.030e-06    -5.706    -5.692     0.014     28.00
-   CO3-2           1.418e-06   6.329e-07    -5.848    -6.199    -0.350     -3.13
-   FeHCO3+         8.217e-10   6.654e-10    -9.085    -9.177    -0.092     (0)  
-   FeCO3           3.922e-10   3.977e-10    -9.407    -9.400     0.006     (0)  
+   CaCO3           5.487e-06   5.563e-06    -5.261    -5.255     0.006    -14.60
+   NaHCO3          2.425e-06   2.493e-06    -5.615    -5.603     0.012     31.73
+   CO3-2           1.389e-06   6.226e-07    -5.857    -6.206    -0.348     -3.08
+   FeHCO3+         8.313e-10   6.739e-10    -9.080    -9.171    -0.091     (0)  
+   FeCO3           3.940e-10   3.995e-10    -9.405    -9.399     0.006     (0)  
    (CO2)2          2.096e-12   2.125e-12   -11.679   -11.673     0.006     68.87
-Ca            1.618e-02
-   Ca+2            1.167e-02   5.232e-03    -1.933    -2.281    -0.348    -17.57
-   CaSO4           4.483e-03   4.546e-03    -2.348    -2.342     0.006      7.50
-   CaHCO3+         2.061e-05   1.696e-05    -4.686    -4.771    -0.085      9.81
-   CaCO3           5.486e-06   5.563e-06    -5.261    -5.255     0.006    -14.60
-   CaOH+           5.692e-08   4.609e-08    -7.245    -7.336    -0.092     (0)  
-   CaHSO4+         6.946e-10   5.625e-10    -9.158    -9.250    -0.092     (0)  
+Ca            1.617e-02
+   Ca+2            1.181e-02   5.319e-03    -1.928    -2.274    -0.347    -17.57
+   CaSO4           4.335e-03   4.396e-03    -2.363    -2.357     0.006      7.50
+   CaHCO3+         2.076e-05   1.710e-05    -4.683    -4.767    -0.084      9.80
+   CaCO3           5.487e-06   5.563e-06    -5.261    -5.255     0.006    -14.60
+   CaOH+           5.733e-08   4.647e-08    -7.242    -7.333    -0.091     (0)  
+   CaHSO4+         6.764e-10   5.483e-10    -9.170    -9.261    -0.091     (0)  
 Cl            1.500e-02
-   Cl-             1.500e-02   1.202e-02    -1.824    -1.920    -0.096     18.27
-   FeCl+           5.367e-10   4.346e-10    -9.270    -9.362    -0.092     (0)  
-   HCl             7.342e-11   7.793e-11   -10.134   -10.108     0.026     (0)  
-   FeCl+2          5.534e-25   2.425e-25   -24.257   -24.615    -0.358     (0)  
-   FeCl2+          1.600e-26   1.302e-26   -25.796   -25.885    -0.090     (0)  
-   FeCl3           1.543e-29   1.565e-29   -28.812   -28.805     0.006     (0)  
-Fe(2)         8.187e-08
-   Fe+2            5.714e-08   2.619e-08    -7.243    -7.582    -0.339    -21.59
-   FeSO4           2.244e-08   2.276e-08    -7.649    -7.643     0.006     18.97
-   FeHCO3+         8.217e-10   6.654e-10    -9.085    -9.177    -0.092     (0)  
-   FeOH+           5.403e-10   4.396e-10    -9.267    -9.357    -0.090     (0)  
-   FeCl+           5.367e-10   4.346e-10    -9.270    -9.362    -0.092     (0)  
-   FeCO3           3.922e-10   3.977e-10    -9.407    -9.400     0.006     (0)  
-   Fe(OH)2         1.958e-13   1.986e-13   -12.708   -12.702     0.006     (0)  
-   FeHSO4+         3.477e-15   2.816e-15   -14.459   -14.550    -0.092     (0)  
-   Fe(OH)3-        4.814e-16   3.917e-16   -15.318   -15.407    -0.090     (0)  
-   Fe(HS)2         1.449e-18   1.469e-18   -17.839   -17.833     0.006     (0)  
-   Fe(HS)3-        4.955e-26   4.013e-26   -25.305   -25.397    -0.092     (0)  
-Fe(3)         3.368e-14
-   Fe(OH)3         2.713e-14   2.752e-14   -13.567   -13.560     0.006     (0)  
-   Fe(OH)2+        4.923e-15   4.024e-15   -14.308   -14.395    -0.088     (0)  
-   Fe(OH)4-        1.629e-15   1.332e-15   -14.788   -14.876    -0.088     (0)  
-   FeOH+2          5.225e-19   2.290e-19   -18.282   -18.640    -0.358     (0)  
-   FeSO4+          4.399e-23   3.580e-23   -22.357   -22.446    -0.090     (0)  
-   Fe(SO4)2-       4.726e-24   3.827e-24   -23.326   -23.417    -0.092     (0)  
-   Fe+3            3.019e-24   6.681e-25   -23.520   -24.175    -0.655     (0)  
-   FeCl+2          5.534e-25   2.425e-25   -24.257   -24.615    -0.358     (0)  
-   FeCl2+          1.600e-26   1.302e-26   -25.796   -25.885    -0.090     (0)  
-   FeCl3           1.543e-29   1.565e-29   -28.812   -28.805     0.006     (0)  
-   FeHSO4+2        4.196e-30   1.804e-30   -29.377   -29.744    -0.367     (0)  
-   Fe2(OH)2+4      4.129e-35   1.411e-36   -34.384   -35.851    -1.466     (0)  
-   Fe3(OH)4+5      0.000e+00   0.000e+00   -45.635   -47.926    -2.291     (0)  
-H(0)          6.934e-12
-   H2              3.467e-12   3.516e-12   -11.460   -11.454     0.006     28.61
+   Cl-             1.500e-02   1.203e-02    -1.824    -1.920    -0.096     18.27
+   FeCl+           5.482e-10   4.444e-10    -9.261    -9.352    -0.091     (0)  
+   HCl             7.418e-11   7.868e-11   -10.130   -10.104     0.026     (0)  
+   FeCl+2          5.655e-25   2.489e-25   -24.248   -24.604    -0.356     (0)  
+   FeCl2+          1.643e-26   1.338e-26   -25.784   -25.874    -0.089     (0)  
+   FeCl3           1.588e-29   1.610e-29   -28.799   -28.793     0.006     (0)  
+Fe(2)         8.225e-08
+   Fe+2            5.812e-08   2.675e-08    -7.236    -7.573    -0.337    -21.59
+   FeSO4           2.180e-08   2.210e-08    -7.662    -7.656     0.006     18.97
+   FeHCO3+         8.313e-10   6.739e-10    -9.080    -9.171    -0.091     (0)  
+   FeCl+           5.482e-10   4.444e-10    -9.261    -9.352    -0.091     (0)  
+   FeOH+           5.467e-10   4.453e-10    -9.262    -9.351    -0.089     (0)  
+   FeCO3           3.940e-10   3.995e-10    -9.405    -9.399     0.006     (0)  
+   Fe(OH)2         1.968e-13   1.995e-13   -12.706   -12.700     0.006     (0)  
+   FeHSO4+         3.402e-15   2.757e-15   -14.468   -14.559    -0.091     (0)  
+   Fe(OH)3-        4.791e-16   3.902e-16   -15.320   -15.409    -0.089     (0)  
+   Fe(HS)2         1.462e-18   1.482e-18   -17.835   -17.829     0.006     (0)  
+   Fe(HS)3-        4.965e-26   4.025e-26   -25.304   -25.395    -0.091     (0)  
+Fe(3)         3.371e-14
+   Fe(OH)3         2.714e-14   2.752e-14   -13.566   -13.560     0.006     (0)  
+   Fe(OH)2+        4.958e-15   4.057e-15   -14.305   -14.392    -0.087     (0)  
+   Fe(OH)4-        1.614e-15   1.321e-15   -14.792   -14.879    -0.087     (0)  
+   FeOH+2          5.288e-19   2.328e-19   -18.277   -18.633    -0.356     (0)  
+   FeSO4+          4.284e-23   3.489e-23   -22.368   -22.457    -0.089     (0)  
+   Fe(SO4)2-       4.377e-24   3.548e-24   -23.359   -23.450    -0.091     (0)  
+   Fe+3            3.075e-24   6.848e-25   -23.512   -24.164    -0.652     (0)  
+   FeCl+2          5.655e-25   2.489e-25   -24.248   -24.604    -0.356     (0)  
+   FeCl2+          1.643e-26   1.338e-26   -25.784   -25.874    -0.089     (0)  
+   FeCl3           1.588e-29   1.610e-29   -28.799   -28.793     0.006     (0)  
+   FeHSO4+2        4.107e-30   1.773e-30   -29.386   -29.751    -0.365     (0)  
+   Fe2(OH)2+4      4.195e-35   1.458e-36   -34.377   -35.836    -1.459     (0)  
+   Fe3(OH)4+5      0.000e+00   0.000e+00   -45.628   -47.908    -2.280     (0)  
+H(0)          6.998e-12
+   H2              3.499e-12   3.548e-12   -11.456   -11.450     0.006     28.61
 Na            1.500e-02
-   Na+             1.469e-02   1.195e-02    -1.833    -1.922    -0.090     -1.18
-   NaSO4-          3.049e-04   2.282e-04    -3.516    -3.642    -0.126     15.75
-   NaHCO3          1.966e-06   2.030e-06    -5.706    -5.692     0.014     28.00
-   NaOH            6.333e-19   6.423e-19   -18.198   -18.192     0.006     (0)  
+   Na+             1.395e-02   1.136e-02    -1.855    -1.945    -0.089     -1.18
+   NaSO4-          1.049e-03   8.594e-04    -2.979    -3.066    -0.087     -7.84
+   NaHCO3          2.425e-06   2.493e-06    -5.615    -5.603     0.012     31.73
+   NaOH            5.970e-19   6.053e-19   -18.224   -18.218     0.006     (0)  
 O(0)          0.000e+00
-   O2              0.000e+00   0.000e+00   -69.479   -69.473     0.006     30.40
-S(-2)         3.551e-10
-   HS-             3.144e-10   2.509e-10    -9.503    -9.601    -0.098     20.81
-   H2S             4.071e-11   4.128e-11   -10.390   -10.384     0.006     36.27
-   S-2             3.673e-15   1.610e-15   -14.435   -14.793    -0.358     (0)  
-   Fe(HS)2         1.449e-18   1.469e-18   -17.839   -17.833     0.006     (0)  
-   (H2S)2          8.855e-23   8.980e-23   -22.053   -22.047     0.006     30.09
-   Fe(HS)3-        4.955e-26   4.013e-26   -25.305   -25.397    -0.092     (0)  
+   O2              0.000e+00   0.000e+00   -69.487   -69.481     0.006     30.40
+S(-2)         3.529e-10
+   HS-             3.121e-10   2.494e-10    -9.506    -9.603    -0.097     20.80
+   H2S             4.081e-11   4.138e-11   -10.389   -10.383     0.006     36.27
+   S-2             3.606e-15   1.587e-15   -14.443   -14.799    -0.356     (0)  
+   Fe(HS)2         1.462e-18   1.482e-18   -17.835   -17.829     0.006     (0)  
+   (H2S)2          8.897e-23   9.021e-23   -22.051   -22.045     0.006     30.09
+   Fe(HS)3-        4.965e-26   4.025e-26   -25.304   -25.395    -0.091     (0)  
 S(6)          1.600e-02
-   SO4-2           1.121e-02   4.886e-03    -1.950    -2.311    -0.361     15.60
-   CaSO4           4.483e-03   4.546e-03    -2.348    -2.342     0.006      7.50
-   NaSO4-          3.049e-04   2.282e-04    -3.516    -3.642    -0.126     15.75
-   FeSO4           2.244e-08   2.276e-08    -7.649    -7.643     0.006     18.97
-   HSO4-           1.104e-08   8.942e-09    -7.957    -8.049    -0.092     40.47
-   CaHSO4+         6.946e-10   5.625e-10    -9.158    -9.250    -0.092     (0)  
-   FeHSO4+         3.477e-15   2.816e-15   -14.459   -14.550    -0.092     (0)  
-   FeSO4+          4.399e-23   3.580e-23   -22.357   -22.446    -0.090     (0)  
-   Fe(SO4)2-       4.726e-24   3.827e-24   -23.326   -23.417    -0.092     (0)  
-   FeHSO4+2        4.196e-30   1.804e-30   -29.377   -29.744    -0.367     (0)  
+   SO4-2           1.062e-02   4.647e-03    -1.974    -2.333    -0.359     22.36
+   CaSO4           4.335e-03   4.396e-03    -2.363    -2.357     0.006      7.50
+   NaSO4-          1.049e-03   8.594e-04    -2.979    -3.066    -0.087     -7.84
+   FeSO4           2.180e-08   2.210e-08    -7.662    -7.656     0.006     18.97
+   HSO4-           1.058e-08   8.574e-09    -7.976    -8.067    -0.091     40.47
+   CaHSO4+         6.764e-10   5.483e-10    -9.170    -9.261    -0.091     (0)  
+   FeHSO4+         3.402e-15   2.757e-15   -14.468   -14.559    -0.091     (0)  
+   FeSO4+          4.284e-23   3.489e-23   -22.368   -22.457    -0.089     (0)  
+   Fe(SO4)2-       4.377e-24   3.548e-24   -23.359   -23.450    -0.091     (0)  
+   FeHSO4+2        4.107e-30   1.773e-30   -29.386   -29.751    -0.365     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
-  Anhydrite        -0.31     -4.59   -4.28  CaSO4
+  Anhydrite        -0.33     -4.61   -4.28  CaSO4
   Aragonite        -0.14     -8.48   -8.34  CaCO3
   Calcite           0.00     -8.48   -8.48  CaCO3
-  CH4(g)          -10.99    -13.79   -2.80  CH4
+  CH4(g)          -10.98    -13.78   -2.80  CH4
   CO2(g)           -3.50     -4.97   -1.47  CO2	 Pressure   0.0 atm, phi 1.000
   Fe(OH)3(a)       -5.89     -1.00    4.89  Fe(OH)3
-  FeS(ppt)         -5.54     -9.46   -3.92  FeS
+  FeS(ppt)         -5.54     -9.45   -3.92  FeS
   Goethite          0.00     -1.00   -1.00  FeOOH
-  Gypsum           -0.01     -4.59   -4.58  CaSO4:2H2O
+  Gypsum           -0.03     -4.61   -4.58  CaSO4:2H2O
   H2(g)            -8.35    -11.45   -3.10  H2
   H2O(g)           -1.50     -0.00    1.50  H2O
-  H2S(g)           -9.39    -17.33   -7.94  H2S
-  Halite           -5.41     -3.84    1.57  NaCl
+  H2S(g)           -9.39    -17.32   -7.94  H2S
+  Halite           -5.43     -3.86    1.57  NaCl
   Hematite          2.01     -2.00   -4.01  Fe2O3
-  Mackinawite      -4.81     -9.46   -4.65  FeS
-  Melanterite      -7.69     -9.90   -2.21  FeSO4:7H2O
-  Mirabilite       -4.92     -6.16   -1.24  Na2SO4:10H2O
-  O2(g)           -66.58    -69.47   -2.89  O2
+  Mackinawite      -4.81     -9.45   -4.65  FeS
+  Melanterite      -7.70     -9.91   -2.21  FeSO4:7H2O
+  Mirabilite       -4.99     -6.23   -1.24  Na2SO4:10H2O
+  O2(g)           -66.59    -69.48   -2.89  O2
   Pyrite            0.00    -18.48  -18.48  FeS2
   Siderite         -2.89    -13.78  -10.89  FeCO3
-  Sulfur           -6.96     -2.08    4.88  S
-  Thenardite       -5.86     -6.16   -0.30  Na2SO4
+  Sulfur           -6.97     -2.08    4.88  S
+  Thenardite       -5.92     -6.22   -0.30  Na2SO4
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -1030,129 +1031,129 @@ Reaction 1.
 Phase               SI  log IAP  log K(T, P)   Initial       Final       Delta
 
 CO2(g)           -3.50    -4.97     -1.47    1.000e+01   1.003e+01   2.649e-02
-Calcite          -0.00    -8.48     -8.48    1.000e+01   9.973e+00  -2.684e-02
+Calcite           0.00    -8.48     -8.48    1.000e+01   9.973e+00  -2.684e-02
 Goethite         -0.00    -1.00     -1.00    1.000e+01   1.001e+01   1.333e-02
-Gypsum            0.00    -4.58     -4.58    0.000e+00   9.631e-03   9.631e-03
+Gypsum            0.00    -4.58     -4.58    0.000e+00   8.971e-03   8.971e-03
 Pyrite            0.00   -18.48    -18.48    1.000e+01   9.987e+00  -1.333e-02
 
 -----------------------------Solution composition------------------------------
 
 	Elements           Molality       Moles
 
-	C                 3.534e-04   3.532e-04
-	Ca                1.722e-02   1.721e-02
+	C                 3.468e-04   3.467e-04
+	Ca                1.787e-02   1.787e-02
 	Cl                2.501e-02   2.500e-02
-	Fe                8.704e-08   8.700e-08
+	Fe                9.031e-08   9.027e-08
 	Na                2.501e-02   2.500e-02
-	S                 1.704e-02   1.704e-02
+	S                 1.770e-02   1.770e-02
 
 ----------------------------Description of solution----------------------------
 
-                                       pH  =   7.720      Charge balance
-                                       pe  =  -3.567      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  25°C)  = 5286
-                          Density (g/cm³)  =   1.00040
-                               Volume (L)  =   1.00294
-                        Viscosity (mPa s)  =   0.90015
+                                       pH  =   7.709      Charge balance
+                                       pe  =  -3.556      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm,  25°C)  = 5636
+                          Density (g/cm³)  =   1.00044
+                               Volume (L)  =   1.00301
+                        Viscosity (mPa s)  =   0.90053
                         Activity of water  =   0.999
-                 Ionic strength (mol/kgw)  =   7.428e-02
-                       Mass of water (kg)  =   9.995e-01
-                 Total alkalinity (eq/kg)  =   3.504e-04
-                       Total CO2 (mol/kg)  =   3.534e-04
+                 Ionic strength (mol/kgw)  =   7.443e-02
+                       Mass of water (kg)  =   9.996e-01
+                 Total alkalinity (eq/kg)  =   3.437e-04
+                       Total CO2 (mol/kg)  =   3.468e-04
                          Temperature (°C)  =  25.00
-                  Electrical balance (eq)  =  -1.163e-09
+                  Electrical balance (eq)  =  -1.188e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
                                Iterations  =  25
-                                  Total H  = 1.109606e+02
-                                  Total O  = 5.554932e+01
+                                  Total H  = 1.109632e+02
+                                  Total O  = 5.555325e+01
 
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
    Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
-   OH-             6.774e-07   5.309e-07    -6.169    -6.275    -0.106     -3.80
-   H+              2.273e-08   1.904e-08    -7.643    -7.720    -0.077      0.00
+   OH-             6.608e-07   5.178e-07    -6.180    -6.286    -0.106     -3.80
+   H+              2.331e-08   1.952e-08    -7.632    -7.709    -0.077      0.00
    H2O             5.551e+01   9.986e-01     1.744    -0.001     0.000     18.07
 C(-4)         1.539e-14
    CH4             1.539e-14   1.566e-14   -13.813   -13.805     0.007     35.46
-C(4)          3.534e-04
-   HCO3-           3.115e-04   2.510e-04    -3.507    -3.600    -0.094     24.99
-   CaHCO3+         2.112e-05   1.715e-05    -4.675    -4.766    -0.090      9.82
+C(4)          3.468e-04
+   HCO3-           3.038e-04   2.448e-04    -3.517    -3.611    -0.094     24.86
+   CaHCO3+         2.166e-05   1.759e-05    -4.664    -4.755    -0.090      9.82
    CO2             1.064e-05   1.076e-05    -4.973    -4.968     0.005     34.43
    CaCO3           5.469e-06   5.563e-06    -5.262    -5.255     0.007    -14.60
-   NaHCO3          3.170e-06   3.297e-06    -5.499    -5.482     0.017     28.00
-   CO3-2           1.466e-06   6.184e-07    -5.834    -6.209    -0.375     -3.01
-   FeHCO3+         8.404e-10   6.709e-10    -9.075    -9.173    -0.098     (0)  
+   NaHCO3          3.843e-06   3.977e-06    -5.415    -5.400     0.015     31.73
+   CO3-2           1.395e-06   5.881e-07    -5.855    -6.231    -0.375     -2.97
+   FeHCO3+         8.619e-10   6.879e-10    -9.065    -9.162    -0.098     (0)  
    FeCO3           3.897e-10   3.964e-10    -9.409    -9.402     0.007     (0)  
    (CO2)2          2.089e-12   2.125e-12   -11.680   -11.673     0.007     68.87
-Ca            1.722e-02
-   Ca+2            1.261e-02   5.355e-03    -1.899    -2.271    -0.372    -17.52
+Ca            1.787e-02
+   Ca+2            1.326e-02   5.631e-03    -1.877    -2.249    -0.372    -17.52
    CaSO4           4.585e-03   4.664e-03    -2.339    -2.331     0.007      7.50
-   CaHCO3+         2.112e-05   1.715e-05    -4.675    -4.766    -0.090      9.82
+   CaHCO3+         2.166e-05   1.759e-05    -4.664    -4.755    -0.090      9.82
    CaCO3           5.469e-06   5.563e-06    -5.262    -5.255     0.007    -14.60
-   CaOH+           5.840e-08   4.662e-08    -7.234    -7.331    -0.098     (0)  
-   CaHSO4+         7.313e-10   5.837e-10    -9.136    -9.234    -0.098     (0)  
+   CaOH+           5.989e-08   4.780e-08    -7.223    -7.321    -0.098     (0)  
+   CaHSO4+         7.499e-10   5.985e-10    -9.125    -9.223    -0.098     (0)  
 Cl            2.501e-02
    Cl-             2.501e-02   1.970e-02    -1.602    -1.706    -0.104     18.30
-   FeCl+           9.105e-10   7.268e-10    -9.041    -9.139    -0.098     (0)  
-   HCl             1.201e-10   1.292e-10    -9.920    -9.889     0.032     (0)  
-   FeCl+2          9.970e-25   4.117e-25   -24.001   -24.385    -0.384     (0)  
-   FeCl2+          4.520e-26   3.623e-26   -25.345   -25.441    -0.096     (0)  
-   FeCl3           7.017e-29   7.139e-29   -28.154   -28.146     0.007     (0)  
-Fe(2)         8.704e-08
-   Fe+2            6.146e-08   2.672e-08    -7.211    -7.573    -0.362    -21.54
+   FeCl+           9.572e-10   7.640e-10    -9.019    -9.117    -0.098     (0)  
+   HCl             1.231e-10   1.325e-10    -9.910    -9.878     0.032     (0)  
+   FeCl+2          1.075e-24   4.438e-25   -23.968   -24.353    -0.384     (0)  
+   FeCl2+          4.871e-26   3.905e-26   -25.312   -25.408    -0.096     (0)  
+   FeCl3           7.560e-29   7.691e-29   -28.121   -28.114     0.007     (0)  
+Fe(2)         9.031e-08
+   Fe+2            6.466e-08   2.810e-08    -7.189    -7.551    -0.362    -21.54
    FeSO4           2.288e-08   2.328e-08    -7.641    -7.633     0.007     18.97
-   FeCl+           9.105e-10   7.268e-10    -9.041    -9.139    -0.098     (0)  
-   FeHCO3+         8.404e-10   6.709e-10    -9.075    -9.173    -0.098     (0)  
-   FeOH+           5.530e-10   4.433e-10    -9.257    -9.353    -0.096     (0)  
+   FeCl+           9.572e-10   7.640e-10    -9.019    -9.117    -0.098     (0)  
+   FeHCO3+         8.619e-10   6.879e-10    -9.065    -9.162    -0.098     (0)  
+   FeOH+           5.671e-10   4.545e-10    -9.246    -9.342    -0.096     (0)  
    FeCO3           3.897e-10   3.964e-10    -9.409    -9.402     0.007     (0)  
    Fe(OH)2         1.945e-13   1.979e-13   -12.711   -12.704     0.007     (0)  
-   FeHSO4+         3.649e-15   2.913e-15   -14.438   -14.536    -0.098     (0)  
-   Fe(OH)3-        4.811e-16   3.857e-16   -15.318   -15.414    -0.096     (0)  
+   FeHSO4+         3.742e-15   2.987e-15   -14.427   -14.525    -0.098     (0)  
+   Fe(OH)3-        4.693e-16   3.761e-16   -15.329   -15.425    -0.096     (0)  
    Fe(HS)2         1.434e-18   1.458e-18   -17.844   -17.836     0.007     (0)  
-   Fe(HS)3-        4.923e-26   3.930e-26   -25.308   -25.406    -0.098     (0)  
-Fe(3)         3.372e-14
+   Fe(HS)3-        4.802e-26   3.832e-26   -25.319   -25.417    -0.098     (0)  
+Fe(3)         3.381e-14
    Fe(OH)3         2.704e-14   2.751e-14   -13.568   -13.561     0.007     (0)  
-   Fe(OH)2+        5.051e-15   4.070e-15   -14.297   -14.390    -0.094     (0)  
-   Fe(OH)4-        1.633e-15   1.316e-15   -14.787   -14.881    -0.094     (0)  
-   FeOH+2          5.675e-19   2.344e-19   -18.246   -18.630    -0.384     (0)  
-   FeSO4+          4.636e-23   3.716e-23   -22.334   -22.430    -0.096     (0)  
-   Fe(SO4)2-       4.988e-24   3.982e-24   -23.302   -23.400    -0.098     (0)  
-   Fe+3            3.411e-24   6.920e-25   -23.467   -24.160    -0.693     (0)  
-   FeCl+2          9.970e-25   4.117e-25   -24.001   -24.385    -0.384     (0)  
-   FeCl2+          4.520e-26   3.623e-26   -25.345   -25.441    -0.096     (0)  
-   FeCl3           7.017e-29   7.139e-29   -28.154   -28.146     0.007     (0)  
-   FeHSO4+2        4.667e-30   1.895e-30   -29.331   -29.722    -0.391     (0)  
-   Fe2(OH)2+4      5.440e-35   1.478e-36   -34.264   -35.830    -1.566     (0)  
-   Fe3(OH)4+5      0.000e+00   0.000e+00   -45.454   -47.901    -2.447     (0)  
+   Fe(OH)2+        5.180e-15   4.174e-15   -14.286   -14.379    -0.094     (0)  
+   Fe(OH)4-        1.592e-15   1.283e-15   -14.798   -14.892    -0.094     (0)  
+   FeOH+2          5.970e-19   2.464e-19   -18.224   -18.608    -0.384     (0)  
+   FeSO4+          4.754e-23   3.811e-23   -22.323   -22.419    -0.096     (0)  
+   Fe(SO4)2-       4.866e-24   3.884e-24   -23.313   -23.411    -0.098     (0)  
+   Fe+3            3.681e-24   7.460e-25   -23.434   -24.127    -0.693     (0)  
+   FeCl+2          1.075e-24   4.438e-25   -23.968   -24.353    -0.384     (0)  
+   FeCl2+          4.871e-26   3.905e-26   -25.312   -25.408    -0.096     (0)  
+   FeCl3           7.560e-29   7.691e-29   -28.121   -28.114     0.007     (0)  
+   FeHSO4+2        4.909e-30   1.992e-30   -29.309   -29.701    -0.392     (0)  
+   Fe2(OH)2+4      6.028e-35   1.634e-36   -34.220   -35.787    -1.567     (0)  
+   Fe3(OH)4+5      0.000e+00   0.000e+00   -45.398   -47.846    -2.448     (0)  
 H(0)          6.862e-12
    H2              3.431e-12   3.490e-12   -11.465   -11.457     0.007     28.61
 Na            2.501e-02
-   Na+             2.449e-02   1.965e-02    -1.611    -1.707    -0.096     -1.15
-   NaSO4-          5.177e-04   3.759e-04    -3.286    -3.425    -0.139     15.93
-   NaHCO3          3.170e-06   3.297e-06    -5.499    -5.482     0.017     28.00
-   NaOH            1.025e-18   1.043e-18   -17.989   -17.982     0.007     (0)  
+   Na+             2.325e-02   1.865e-02    -1.633    -1.729    -0.096     -1.15
+   NaSO4-          1.753e-03   1.414e-03    -2.756    -2.849    -0.093     -6.75
+   NaHCO3          3.843e-06   3.977e-06    -5.415    -5.400     0.015     31.73
+   NaOH            9.493e-19   9.657e-19   -18.023   -18.015     0.007     (0)  
 O(0)          0.000e+00
    O2              0.000e+00   0.000e+00   -69.474   -69.467     0.007     30.40
-S(-2)         3.562e-10
-   HS-             3.157e-10   2.474e-10    -9.501    -9.607    -0.106     20.83
+S(-2)         3.485e-10
+   HS-             3.080e-10   2.413e-10    -9.511    -9.617    -0.106     20.83
    H2S             4.049e-11   4.119e-11   -10.393   -10.385     0.007     36.27
-   S-2             3.801e-15   1.570e-15   -14.420   -14.804    -0.384     (0)  
+   S-2             3.618e-15   1.493e-15   -14.442   -14.826    -0.384     (0)  
    Fe(HS)2         1.434e-18   1.458e-18   -17.844   -17.836     0.007     (0)  
    (H2S)2          8.789e-23   8.941e-23   -22.056   -22.049     0.007     30.09
-   Fe(HS)3-        4.923e-26   3.930e-26   -25.308   -25.406    -0.098     (0)  
-S(6)          1.704e-02
-   SO4-2           1.194e-02   4.898e-03    -1.923    -2.310    -0.387     15.70
+   Fe(HS)3-        4.802e-26   3.832e-26   -25.319   -25.417    -0.098     (0)  
+S(6)          1.770e-02
+   SO4-2           1.136e-02   4.658e-03    -1.944    -2.332    -0.387     23.18
    CaSO4           4.585e-03   4.664e-03    -2.339    -2.331     0.007      7.50
-   NaSO4-          5.177e-04   3.759e-04    -3.286    -3.425    -0.139     15.93
+   NaSO4-          1.753e-03   1.414e-03    -2.756    -2.849    -0.093     -6.75
    FeSO4           2.288e-08   2.328e-08    -7.641    -7.633     0.007     18.97
-   HSO4-           1.136e-08   9.066e-09    -7.945    -8.043    -0.098     40.50
-   CaHSO4+         7.313e-10   5.837e-10    -9.136    -9.234    -0.098     (0)  
-   FeHSO4+         3.649e-15   2.913e-15   -14.438   -14.536    -0.098     (0)  
-   FeSO4+          4.636e-23   3.716e-23   -22.334   -22.430    -0.096     (0)  
-   Fe(SO4)2-       4.988e-24   3.982e-24   -23.302   -23.400    -0.098     (0)  
-   FeHSO4+2        4.667e-30   1.895e-30   -29.331   -29.722    -0.391     (0)  
+   HSO4-           1.108e-08   8.842e-09    -7.956    -8.053    -0.098     40.50
+   CaHSO4+         7.499e-10   5.985e-10    -9.125    -9.223    -0.098     (0)  
+   FeHSO4+         3.742e-15   2.987e-15   -14.427   -14.525    -0.098     (0)  
+   FeSO4+          4.754e-23   3.811e-23   -22.323   -22.419    -0.096     (0)  
+   Fe(SO4)2-       4.866e-24   3.884e-24   -23.313   -23.411    -0.098     (0)  
+   FeHSO4+2        4.909e-30   1.992e-30   -29.309   -29.701    -0.392     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
@@ -1160,7 +1161,7 @@ S(6)          1.704e-02
 
   Anhydrite        -0.30     -4.58   -4.28  CaSO4
   Aragonite        -0.14     -8.48   -8.34  CaCO3
-  Calcite          -0.00     -8.48   -8.48  CaCO3
+  Calcite           0.00     -8.48   -8.48  CaCO3
   CH4(g)          -11.00    -13.81   -2.80  CH4
   CO2(g)           -3.50     -4.97   -1.47  CO2	 Pressure   0.0 atm, phi 1.000
   Fe(OH)3(a)       -5.89     -1.00    4.89  Fe(OH)3
@@ -1170,16 +1171,16 @@ S(6)          1.704e-02
   H2(g)            -8.36    -11.46   -3.10  H2
   H2O(g)           -1.50     -0.00    1.50  H2O
   H2S(g)           -9.39    -17.33   -7.94  H2S
-  Halite           -4.98     -3.41    1.57  NaCl
+  Halite           -5.00     -3.43    1.57  NaCl
   Hematite          2.01     -2.00   -4.01  Fe2O3
   Mackinawite      -4.81     -9.46   -4.65  FeS
   Melanterite      -7.68     -9.89   -2.21  FeSO4:7H2O
-  Mirabilite       -4.49     -5.73   -1.24  Na2SO4:10H2O
+  Mirabilite       -4.56     -5.80   -1.24  Na2SO4:10H2O
   O2(g)           -66.57    -69.47   -2.89  O2
   Pyrite            0.00    -18.48  -18.48  FeS2
   Siderite         -2.89    -13.78  -10.89  FeCO3
   Sulfur           -6.96     -2.08    4.88  S
-  Thenardite       -5.42     -5.72   -0.30  Na2SO4
+  Thenardite       -5.49     -5.79   -0.30  Na2SO4
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
diff --git a/ex5.sel b/ex5.sel
index 3dff8160..da7da55d 100644
--- a/ex5.sel
+++ b/ex5.sel
@@ -1,8 +1,8 @@
          sim	       state	        soln	      dist_x	        time	        step	          pH	          pe	          Cl	      pyrite	    d_pyrite	    goethite	  d_goethite	     calcite	   d_calcite	      CO2(g)	    d_CO2(g)	      gypsum	    d_gypsum	   si_Gypsum	
            1	      i_soln	           1	         -99	         -99	         -99	           7	           4	  0.0000e+00	  0.0000e+00	  0.0000e+00	  0.0000e+00	  0.0000e+00	  0.0000e+00	  0.0000e+00	  0.0000e+00	  0.0000e+00	  0.0000e+00	  0.0000e+00	   -999.9990	
            1	       react	           1	         -99	           0	           1	     8.27917	    -4.94281	  0.0000e+00	  1.0000e+01	 -3.1435e-08	  1.0000e+01	  1.0959e-08	  9.9995e+00	 -4.9333e-04	  9.9995e+00	 -4.8687e-04	  0.0000e+00	  0.0000e+00	     -6.1255	
-           1	       react	           1	         -99	           0	           2	     8.17027	    -4.28555	  5.0000e-04	  9.9997e+00	 -2.6667e-04	  1.0000e+01	  2.6666e-04	  9.9991e+00	 -9.2684e-04	  1.0000e+01	  1.4257e-04	  0.0000e+00	  0.0000e+00	     -2.0130	
-           1	       react	           1	         -99	           0	           3	     7.97956	    -3.96634	  2.5000e-03	  9.9987e+00	 -1.3333e-03	  1.0001e+01	  1.3333e-03	  9.9971e+00	 -2.9359e-03	  1.0002e+01	  2.3964e-03	  0.0000e+00	  0.0000e+00	     -1.0495	
-           1	       react	           1	         -99	           0	           4	     7.88084	    -3.81205	  5.0001e-03	  9.9973e+00	 -2.6667e-03	  1.0003e+01	  2.6666e-03	  9.9944e+00	 -5.5578e-03	  1.0005e+01	  5.1067e-03	  0.0000e+00	  0.0000e+00	     -0.6331	
-           1	       react	           1	         -99	           0	           5	     7.72534	    -3.57335	  1.5001e-02	  9.9920e+00	 -8.0000e-03	  1.0008e+01	  7.9999e-03	  9.9838e+00	 -1.6174e-02	  1.0016e+01	  1.5823e-02	  0.0000e+00	  0.0000e+00	     -0.0108	
-           1	       react	           1	         -99	           0	           6	     7.72035	    -3.56679	  2.5012e-02	  9.9867e+00	 -1.3333e-02	  1.0013e+01	  1.3333e-02	  9.9732e+00	 -2.6842e-02	  1.0026e+01	  2.6488e-02	  9.6305e-03	  9.6305e-03	      0.0000	
+           1	       react	           1	         -99	           0	           2	      8.1702	    -4.28572	  5.0000e-04	  9.9997e+00	 -2.6667e-04	  1.0000e+01	  2.6666e-04	  9.9991e+00	 -9.2681e-04	  1.0000e+01	  1.4260e-04	  0.0000e+00	  0.0000e+00	     -2.0147	
+           1	       react	           1	         -99	           0	           3	     7.97893	    -3.96644	  2.5000e-03	  9.9987e+00	 -1.3333e-03	  1.0001e+01	  1.3333e-03	  9.9971e+00	 -2.9356e-03	  1.0002e+01	  2.3967e-03	  0.0000e+00	  0.0000e+00	     -1.0550	
+           1	       react	           1	         -99	           0	           4	     7.87949	     -3.8118	  5.0001e-03	  9.9973e+00	 -2.6667e-03	  1.0003e+01	  2.6666e-03	  9.9944e+00	 -5.5572e-03	  1.0005e+01	  5.1073e-03	  0.0000e+00	  0.0000e+00	     -0.6415	
+           1	       react	           1	         -99	           0	           5	     7.72176	    -3.57172	  1.5001e-02	  9.9920e+00	 -8.0000e-03	  1.0008e+01	  7.9999e-03	  9.9838e+00	 -1.6173e-02	  1.0016e+01	  1.5824e-02	  0.0000e+00	  0.0000e+00	     -0.0254	
+           1	       react	           1	         -99	           0	           6	     7.70948	    -3.55591	  2.5011e-02	  9.9867e+00	 -1.3333e-02	  1.0013e+01	  1.3333e-02	  9.9732e+00	 -2.6838e-02	  1.0026e+01	  2.6492e-02	  8.9714e-03	  8.9714e-03	      0.0000	
diff --git a/ex6.out b/ex6.out
index e0190c4d..e8ce61a7 100644
--- a/ex6.out
+++ b/ex6.out
@@ -13,6 +13,7 @@ Reading data base.
 	EXCHANGE_SPECIES
 	SURFACE_MASTER_SPECIES
 	SURFACE_SPECIES
+	CALCULATE_VALUES
 	RATES
 	END
 ------------------------------------
@@ -267,10 +268,10 @@ Using pure phase assemblage 1.
                                                       Moles in assemblage
 Phase               SI  log IAP  log K(T, P)   Initial       Final       Delta
 
-Gibbsite         -0.00     8.05      8.05    0.000e+00   1.785e-06   1.785e-06
+Gibbsite          0.00     8.05      8.05    0.000e+00   1.785e-06   1.785e-06
 K-feldspar       -5.86    -4.99      0.88    0.000e+00           0   0.000e+00
 K-mica           -1.86    11.11     12.97    0.000e+00           0   0.000e+00
-Kaolinite        -0.00     5.71      5.71
+Kaolinite         0.00     5.71      5.71
 	 KAlSi3O8           is reactant       1.000e+01   1.000e+01  -2.178e-06
 
 -----------------------------Solution composition------------------------------
@@ -294,7 +295,7 @@ Kaolinite        -0.00     5.71      5.71
                        Mass of water (kg)  =   1.000e+00
                  Total alkalinity (eq/kg)  =   3.359e-06
                          Temperature (°C)  =  25.00
-                  Electrical balance (eq)  =  -3.403e-17
+                  Electrical balance (eq)  =  -3.402e-17
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
                                Iterations  =  13
                                   Total H  = 1.110124e+02
@@ -331,12 +332,12 @@ Si            6.535e-06
 
   Al(OH)3(a)       -2.75      8.05   10.80  Al(OH)3
   Chalcedony       -1.64     -5.20   -3.55  SiO2
-  Gibbsite         -0.00      8.05    8.05  Al(OH)3
+  Gibbsite          0.00      8.05    8.05  Al(OH)3
   H2(g)           -34.79    -37.89   -3.10  H2
   H2O(g)           -1.50     -0.00    1.50  H2O
   K-feldspar       -5.86     -4.99    0.88  KAlSi3O8
   K-mica           -1.86     11.11   12.97  KAl3Si3O10(OH)2
-  Kaolinite        -0.00      5.71    5.71  Al2Si2O5(OH)4
+  Kaolinite         0.00      5.71    5.71  Al2Si2O5(OH)4
   O2(g)           -13.70    -16.59   -2.89  O2
   Quartz           -1.21     -5.20   -3.98  SiO2
   SiO2(a)          -2.48     -5.20   -2.71  SiO2
@@ -386,7 +387,7 @@ Gibbsite         -0.73     7.32      8.05    0.000e+00           0   0.000e+00
 K-feldspar       -2.54    -1.67      0.88    0.000e+00           0   0.000e+00
 K-mica            0.00    12.97     12.97
 	 KAlSi3O8           is reactant       1.000e+01   1.000e+01  -2.010e-05
-Kaolinite        -0.00     5.71      5.71    0.000e+00   9.760e-06   9.760e-06
+Kaolinite         0.00     5.71      5.71    0.000e+00   9.760e-06   9.760e-06
 
 -----------------------------Solution composition------------------------------
 
@@ -409,7 +410,7 @@ Kaolinite        -0.00     5.71      5.71    0.000e+00   9.760e-06   9.760e-06
                        Mass of water (kg)  =   1.000e+00
                  Total alkalinity (eq/kg)  =   2.184e-05
                          Temperature (°C)  =  25.00
-                  Electrical balance (eq)  =  -3.047e-17
+                  Electrical balance (eq)  =  -2.771e-16
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
                                Iterations  =  15
                                   Total H  = 1.110124e+02
@@ -429,12 +430,12 @@ Al            5.799e-07
    Al(OH)2+        1.275e-12   1.268e-12   -11.895   -11.897    -0.002     (0)  
    AlOH+2          1.291e-16   1.265e-16   -15.889   -15.898    -0.009    -27.86
    Al+3            1.043e-20   9.949e-21   -19.982   -20.002    -0.020    -42.50
-H(0)          2.557e-38
+H(0)          2.558e-38
    H2              1.279e-38   1.279e-38   -37.893   -37.893     0.000     28.61
 K             2.010e-05
    K+              2.010e-05   2.000e-05    -4.697    -4.699    -0.002      8.98
-O(0)          5.099e-17
-   O2              2.550e-17   2.550e-17   -16.594   -16.594     0.000     30.40
+O(0)          5.097e-17
+   O2              2.549e-17   2.549e-17   -16.594   -16.594     0.000     30.40
 Si            4.078e-05
    H4SiO4          3.428e-05   3.428e-05    -4.465    -4.465     0.000     52.08
    H3SiO4-         6.501e-06   6.468e-06    -5.187    -5.189    -0.002     27.95
@@ -451,7 +452,7 @@ Si            4.078e-05
   H2O(g)           -1.50     -0.00    1.50  H2O
   K-feldspar       -2.54     -1.67    0.88  KAlSi3O8
   K-mica            0.00     12.97   12.97  KAl3Si3O10(OH)2
-  Kaolinite        -0.00      5.71    5.71  Al2Si2O5(OH)4
+  Kaolinite         0.00      5.71    5.71  Al2Si2O5(OH)4
   O2(g)           -13.70    -16.59   -2.89  O2
   Quartz           -0.48     -4.46   -3.98  SiO2
   SiO2(a)          -1.75     -4.46   -2.71  SiO2
@@ -498,9 +499,9 @@ Using pure phase assemblage 1.
 Phase               SI  log IAP  log K(T, P)   Initial       Final       Delta
 
 Gibbsite         -2.00     6.05      8.05    0.000e+00           0   0.000e+00
-K-feldspar        0.00     0.88      0.88
+K-feldspar       -0.00     0.87      0.88
 	 KAlSi3O8           is reactant       1.000e+01   1.000e+01  -1.909e-04
-K-mica            0.00    12.97     12.97    0.000e+00   6.362e-05   6.362e-05
+K-mica           -0.00    12.97     12.97    0.000e+00   6.362e-05   6.362e-05
 Kaolinite        -0.72     4.99      5.71    0.000e+00           0   0.000e+00
 
 -----------------------------Solution composition------------------------------
@@ -514,7 +515,7 @@ Kaolinite        -0.72     4.99      5.71    0.000e+00           0   0.000e+00
 ----------------------------Description of solution----------------------------
 
                                        pH  =   9.388      Charge balance
-                                       pe  =   7.983      Adjusted to redox equilibrium
+                                       pe  =   7.984      Adjusted to redox equilibrium
       Specific Conductance (µS/cm,  25°C)  = 14
                           Density (g/cm³)  =   0.99707
                                Volume (L)  =   1.00297
@@ -524,9 +525,9 @@ Kaolinite        -0.72     4.99      5.71    0.000e+00           0   0.000e+00
                        Mass of water (kg)  =   1.000e+00
                  Total alkalinity (eq/kg)  =   1.275e-04
                          Temperature (°C)  =  25.00
-                  Electrical balance (eq)  =  -3.135e-17
+                  Electrical balance (eq)  =  -3.034e-17
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  17
+                               Iterations  =  15
                                   Total H  = 1.110123e+02
                                   Total O  = 5.550698e+01
 
@@ -544,12 +545,12 @@ Al            5.973e-08
    Al(OH)2+        3.600e-14   3.554e-14   -13.444   -13.449    -0.006     (0)  
    AlOH+2          1.954e-18   1.855e-18   -17.709   -17.732    -0.023    -27.83
    Al+3            8.576e-23   7.641e-23   -22.067   -22.117    -0.050    -42.44
-H(0)          2.558e-38
-   H2              1.279e-38   1.279e-38   -37.893   -37.893     0.000     28.61
+H(0)          2.557e-38
+   H2              1.278e-38   1.278e-38   -37.893   -37.893     0.000     28.61
 K             1.273e-04
    K+              1.273e-04   1.256e-04    -3.895    -3.901    -0.006      8.99
-O(0)          5.095e-17
-   O2              2.547e-17   2.548e-17   -16.594   -16.594     0.000     30.40
+O(0)          5.102e-17
+   O2              2.551e-17   2.551e-17   -16.593   -16.593     0.000     30.40
 Si            3.819e-04
    H4SiO4          2.797e-04   2.797e-04    -3.553    -3.553     0.000     52.08
    H3SiO4-         1.021e-04   1.008e-04    -3.991    -3.996    -0.006     27.95
@@ -564,8 +565,8 @@ Si            3.819e-04
   Gibbsite         -2.00      6.05    8.05  Al(OH)3
   H2(g)           -34.79    -37.89   -3.10  H2
   H2O(g)           -1.50     -0.00    1.50  H2O
-  K-feldspar        0.00      0.88    0.88  KAlSi3O8
-  K-mica            0.00     12.97   12.97  KAl3Si3O10(OH)2
+  K-feldspar       -0.00      0.87    0.88  KAlSi3O8
+  K-mica           -0.00     12.97   12.97  KAl3Si3O10(OH)2
   Kaolinite        -0.72      4.99    5.71  Al2Si2O5(OH)4
   O2(g)           -13.70    -16.59   -2.89  O2
   Quartz            0.43     -3.55   -3.98  SiO2
@@ -659,8 +660,8 @@ H(0)          2.557e-38
    H2              1.279e-38   1.279e-38   -37.893   -37.893     0.000     28.61
 K             3.025e-06
    K+              3.025e-06   3.018e-06    -5.519    -5.520    -0.001      8.98
-O(0)          5.100e-17
-   O2              2.550e-17   2.550e-17   -16.593   -16.593     0.000     30.40
+O(0)          5.099e-17
+   O2              2.550e-17   2.550e-17   -16.594   -16.594     0.000     30.40
 Si            6.594e-06
    H4SiO4          6.383e-06   6.383e-06    -5.195    -5.195     0.000     52.08
    H3SiO4-         2.114e-07   2.110e-07    -6.675    -6.676    -0.001     27.95
@@ -1062,7 +1063,7 @@ Reaction 1.
                                                       Moles in assemblage
 Phase               SI  log IAP  log K(T, P)   Initial       Final       Delta
 
-Gibbsite          0.00     8.05      8.05    0.000e+00   1.163e-07   1.163e-07
+Gibbsite         -0.00     8.05      8.05    0.000e+00   1.163e-07   1.163e-07
 K-feldspar      -11.34   -10.47      0.88    0.000e+00           0   0.000e+00
 K-mica           -7.34     5.63     12.97    0.000e+00           0   0.000e+00
 Kaolinite        -2.25     3.46      5.71    0.000e+00           0   0.000e+00
@@ -1125,7 +1126,7 @@ Si            4.800e-07
 
   Al(OH)3(a)       -2.75      8.05   10.80  Al(OH)3
   Chalcedony       -2.77     -6.32   -3.55  SiO2
-  Gibbsite          0.00      8.05    8.05  Al(OH)3
+  Gibbsite         -0.00      8.05    8.05  Al(OH)3
   H2(g)           -12.06    -15.16   -3.10  H2
   H2O(g)           -1.50     -0.00    1.50  H2O
   K-feldspar      -11.34    -10.47    0.88  KAlSi3O8
@@ -1268,7 +1269,7 @@ Reaction 1.
                                                       Moles in assemblage
 Phase               SI  log IAP  log K(T, P)   Initial       Final       Delta
 
-Gibbsite         -0.00     8.05      8.05    0.000e+00   5.140e-07   5.140e-07
+Gibbsite          0.00     8.05      8.05    0.000e+00   5.140e-07   5.140e-07
 K-feldspar       -8.47    -7.59      0.88    0.000e+00           0   0.000e+00
 K-mica           -4.47     8.50     12.97    0.000e+00           0   0.000e+00
 Kaolinite        -1.05     4.66      5.71    0.000e+00           0   0.000e+00
@@ -1294,7 +1295,7 @@ Kaolinite        -1.05     4.66      5.71    0.000e+00           0   0.000e+00
                        Mass of water (kg)  =   1.000e+00
                  Total alkalinity (eq/kg)  =   1.018e-06
                          Temperature (°C)  =  25.00
-                  Electrical balance (eq)  =  -3.816e-15
+                  Electrical balance (eq)  =  -3.477e-15
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
                                Iterations  =  10
                                   Total H  = 1.110124e+02
@@ -1331,7 +1332,7 @@ Si            1.920e-06
 
   Al(OH)3(a)       -2.75      8.05   10.80  Al(OH)3
   Chalcedony       -2.17     -5.72   -3.55  SiO2
-  Gibbsite         -0.00      8.05    8.05  Al(OH)3
+  Gibbsite          0.00      8.05    8.05  Al(OH)3
   H2(g)           -11.47    -14.57   -3.10  H2
   H2O(g)           -1.50     -0.00    1.50  H2O
   K-feldspar       -8.47     -7.59    0.88  KAlSi3O8
@@ -1397,7 +1398,7 @@ Kaolinite        -0.67     5.04      5.71    0.000e+00           0   0.000e+00
                        Mass of water (kg)  =   1.000e+00
                  Total alkalinity (eq/kg)  =   1.571e-06
                          Temperature (°C)  =  25.00
-                  Electrical balance (eq)  =  -3.305e-17
+                  Electrical balance (eq)  =  -3.344e-17
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
                                Iterations  =  11
                                   Total H  = 1.110124e+02
@@ -1603,8 +1604,8 @@ Kaolinite        -0.00     5.71      5.71    0.000e+00   1.714e-06   1.714e-06
                        Mass of water (kg)  =   1.000e+00
                  Total alkalinity (eq/kg)  =   5.714e-06
                          Temperature (°C)  =  25.00
-                  Electrical balance (eq)  =  -6.910e-17
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
+                  Electrical balance (eq)  =   2.000e-16
+ Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
                                Iterations  =  12
                                   Total H  = 1.110124e+02
                                   Total O  = 5.550623e+01
@@ -1706,9 +1707,9 @@ Kaolinite         0.00     5.71      5.71    0.000e+00   3.697e-06   3.697e-06
                        Mass of water (kg)  =   1.000e+00
                  Total alkalinity (eq/kg)  =   9.817e-06
                          Temperature (°C)  =  25.00
-                  Electrical balance (eq)  =  -7.217e-16
+                  Electrical balance (eq)  =  -3.042e-17
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  12
+                               Iterations  =  13
                                   Total H  = 1.110124e+02
                                   Total O  = 5.550625e+01
 
@@ -1726,12 +1727,12 @@ Al            6.057e-07
    Al(OH)2+        6.137e-12   6.117e-12   -11.212   -11.213    -0.001     (0)  
    AlOH+2          1.327e-15   1.310e-15   -14.877   -14.883    -0.006    -27.86
    Al+3            2.280e-19   2.213e-19   -18.642   -18.655    -0.013    -42.51
-H(0)          4.275e-39
-   H2              2.137e-39   2.137e-39   -38.670   -38.670     0.000     28.61
+H(0)          4.273e-39
+   H2              2.136e-39   2.136e-39   -38.670   -38.670     0.000     28.61
 K             8.000e-06
    K+              8.000e-06   7.974e-06    -5.097    -5.098    -0.001      8.98
-O(0)          1.825e-15
-   O2              9.126e-16   9.126e-16   -15.040   -15.040     0.000     30.40
+O(0)          1.827e-15
+   O2              9.133e-16   9.133e-16   -15.039   -15.039     0.000     30.40
 Si            1.661e-05
    H4SiO4          1.526e-05   1.526e-05    -4.816    -4.816     0.000     52.08
    H3SiO4-         1.345e-06   1.341e-06    -5.871    -5.873    -0.001     27.95
@@ -1786,7 +1787,7 @@ Phase               SI  log IAP  log K(T, P)   Initial       Final       Delta
 Gibbsite         -0.64     7.41      8.05    0.000e+00           0   0.000e+00
 K-feldspar       -2.89    -2.01      0.88    0.000e+00           0   0.000e+00
 K-mica           -0.17    12.80     12.97    0.000e+00           0   0.000e+00
-Kaolinite         0.00     5.71      5.71    0.000e+00   7.703e-06   7.703e-06
+Kaolinite        -0.00     5.71      5.71    0.000e+00   7.703e-06   7.703e-06
 
 -----------------------------Solution composition------------------------------
 
@@ -1809,9 +1810,9 @@ Kaolinite         0.00     5.71      5.71    0.000e+00   7.703e-06   7.703e-06
                        Mass of water (kg)  =   1.000e+00
                  Total alkalinity (eq/kg)  =   1.778e-05
                          Temperature (°C)  =  25.00
-                  Electrical balance (eq)  =  -1.356e-16
+                  Electrical balance (eq)  =  -3.041e-17
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  13
+                               Iterations  =  14
                                   Total H  = 1.110124e+02
                                   Total O  = 5.550628e+01
 
@@ -1851,7 +1852,7 @@ Si            3.259e-05
   H2O(g)           -1.50     -0.00    1.50  H2O
   K-feldspar       -2.89     -2.01    0.88  KAlSi3O8
   K-mica           -0.17     12.80   12.97  KAl3Si3O10(OH)2
-  Kaolinite         0.00      5.71    5.71  Al2Si2O5(OH)4
+  Kaolinite        -0.00      5.71    5.71  Al2Si2O5(OH)4
   O2(g)           -60.56    -63.45   -2.89  O2
   Quartz           -0.57     -4.55   -3.98  SiO2
   SiO2(a)          -1.84     -4.55   -2.71  SiO2
@@ -1888,8 +1889,8 @@ Phase               SI  log IAP  log K(T, P)   Initial       Final       Delta
 
 Gibbsite         -0.93     7.12      8.05    0.000e+00           0   0.000e+00
 K-feldspar       -2.14    -1.26      0.88    0.000e+00           0   0.000e+00
-K-mica           -0.00    12.97     12.97    0.000e+00   1.014e-05   1.014e-05
-Kaolinite        -0.00     5.71      5.71    0.000e+00   6.295e-07   6.295e-07
+K-mica            0.00    12.97     12.97    0.000e+00   1.014e-05   1.014e-05
+Kaolinite         0.00     5.71      5.71    0.000e+00   6.295e-07   6.295e-07
 
 -----------------------------Solution composition------------------------------
 
@@ -1912,9 +1913,9 @@ Kaolinite        -0.00     5.71      5.71    0.000e+00   6.295e-07   6.295e-07
                        Mass of water (kg)  =   1.000e+00
                  Total alkalinity (eq/kg)  =   2.287e-05
                          Temperature (°C)  =  25.00
-                  Electrical balance (eq)  =   4.982e-14
+                  Electrical balance (eq)  =   4.087e-14
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
-                               Iterations  =  14
+                               Iterations  =  13
                                   Total H  = 1.110124e+02
                                   Total O  = 5.550635e+01
 
@@ -1933,10 +1934,10 @@ Al            3.338e-07
    AlOH+2          9.565e-17   9.359e-17   -16.019   -16.029    -0.009    -27.86
    Al+3            8.407e-21   8.007e-21   -20.075   -20.097    -0.021    -42.50
 H(0)          1.177e-38
-   H2              5.884e-39   5.884e-39   -38.230   -38.230     0.000     28.61
+   H2              5.883e-39   5.884e-39   -38.230   -38.230     0.000     28.61
 K             2.186e-05
    K+              2.186e-05   2.175e-05    -4.660    -4.663    -0.002      8.98
-O(0)          2.408e-16
+O(0)          2.409e-16
    O2              1.204e-16   1.204e-16   -15.919   -15.919     0.000     30.40
 Si            6.433e-05
    H4SiO4          5.478e-05   5.478e-05    -4.261    -4.261     0.000     52.08
@@ -1953,8 +1954,8 @@ Si            6.433e-05
   H2(g)           -35.13    -38.23   -3.10  H2
   H2O(g)           -1.50     -0.00    1.50  H2O
   K-feldspar       -2.14     -1.26    0.88  KAlSi3O8
-  K-mica           -0.00     12.97   12.97  KAl3Si3O10(OH)2
-  Kaolinite        -0.00      5.71    5.71  Al2Si2O5(OH)4
+  K-mica            0.00     12.97   12.97  KAl3Si3O10(OH)2
+  Kaolinite         0.00      5.71    5.71  Al2Si2O5(OH)4
   O2(g)           -13.03    -15.92   -2.89  O2
   Quartz           -0.28     -4.26   -3.98  SiO2
   SiO2(a)          -1.55     -4.26   -2.71  SiO2
@@ -1991,7 +1992,7 @@ Phase               SI  log IAP  log K(T, P)   Initial       Final       Delta
 
 Gibbsite         -1.35     6.70      8.05    0.000e+00           0   0.000e+00
 K-feldspar       -1.30    -0.42      0.88    0.000e+00           0   0.000e+00
-K-mica            0.00    12.97     12.97    0.000e+00   2.127e-05   2.127e-05
+K-mica           -0.00    12.97     12.97    0.000e+00   2.127e-05   2.127e-05
 Kaolinite        -0.29     5.41      5.71    0.000e+00           0   0.000e+00
 
 -----------------------------Solution composition------------------------------
@@ -2015,9 +2016,9 @@ Kaolinite        -0.29     5.41      5.71    0.000e+00           0   0.000e+00
                        Mass of water (kg)  =   1.000e+00
                  Total alkalinity (eq/kg)  =   4.327e-05
                          Temperature (°C)  =  25.00
-                  Electrical balance (eq)  =  -3.049e-17
+                  Electrical balance (eq)  =  -1.175e-13
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  15
+                               Iterations  =  13
                                   Total H  = 1.110124e+02
                                   Total O  = 5.550647e+01
 
@@ -2035,12 +2036,12 @@ Al            1.804e-07
    Al(OH)2+        2.326e-13   2.308e-13   -12.633   -12.637    -0.003     (0)  
    AlOH+2          1.816e-17   1.762e-17   -16.741   -16.754    -0.013    -27.85
    Al+3            1.136e-21   1.062e-21   -20.945   -20.974    -0.029    -42.48
-H(0)          8.193e-39
+H(0)          8.192e-39
    H2              4.096e-39   4.096e-39   -38.388   -38.388     0.000     28.61
 K             4.273e-05
    K+              4.273e-05   4.240e-05    -4.369    -4.373    -0.003      8.99
-O(0)          4.968e-16
-   O2              2.484e-16   2.484e-16   -15.605   -15.605     0.000     30.40
+O(0)          4.970e-16
+   O2              2.485e-16   2.485e-16   -15.605   -15.605     0.000     30.40
 Si            1.282e-04
    H4SiO4          1.027e-04   1.027e-04    -3.989    -3.989     0.000     52.08
    H3SiO4-         2.550e-05   2.530e-05    -4.594    -4.597    -0.003     27.95
@@ -2056,7 +2057,7 @@ Si            1.282e-04
   H2(g)           -35.29    -38.39   -3.10  H2
   H2O(g)           -1.50     -0.00    1.50  H2O
   K-feldspar       -1.30     -0.42    0.88  KAlSi3O8
-  K-mica            0.00     12.97   12.97  KAl3Si3O10(OH)2
+  K-mica           -0.00     12.97   12.97  KAl3Si3O10(OH)2
   Kaolinite        -0.29      5.41    5.71  Al2Si2O5(OH)4
   O2(g)           -12.71    -15.60   -2.89  O2
   Quartz           -0.01     -3.99   -3.98  SiO2
@@ -2094,7 +2095,7 @@ Phase               SI  log IAP  log K(T, P)   Initial       Final       Delta
 
 Gibbsite         -1.62     6.43      8.05    0.000e+00           0   0.000e+00
 K-feldspar       -0.76     0.11      0.88    0.000e+00           0   0.000e+00
-K-mica            0.00    12.97     12.97    0.000e+00   3.329e-05   3.329e-05
+K-mica           -0.00    12.97     12.97    0.000e+00   3.329e-05   3.329e-05
 Kaolinite        -0.48     5.23      5.71    0.000e+00           0   0.000e+00
 
 -----------------------------Solution composition------------------------------
@@ -2118,9 +2119,9 @@ Kaolinite        -0.48     5.23      5.71    0.000e+00           0   0.000e+00
                        Mass of water (kg)  =   1.000e+00
                  Total alkalinity (eq/kg)  =   6.706e-05
                          Temperature (°C)  =  25.00
-                  Electrical balance (eq)  =  -4.146e-13
+                  Electrical balance (eq)  =  -2.874e-17
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  15
+                               Iterations  =  16
                                   Total H  = 1.110124e+02
                                   Total O  = 5.550662e+01
 
@@ -2138,7 +2139,7 @@ Al            1.175e-07
    Al(OH)2+        1.049e-13   1.039e-13   -12.979   -12.984    -0.004     (0)  
    AlOH+2          6.853e-18   6.599e-18   -17.164   -17.181    -0.016    -27.84
    Al+3            3.599e-22   3.308e-22   -21.444   -21.480    -0.037    -42.47
-H(0)          3.760e-15
+H(0)          3.759e-15
    H2              1.880e-15   1.880e-15   -14.726   -14.726     0.000     28.61
 K             6.671e-05
    K+              6.671e-05   6.608e-05    -4.176    -4.180    -0.004      8.99
@@ -2159,7 +2160,7 @@ Si            2.001e-04
   H2(g)           -11.62    -14.73   -3.10  H2
   H2O(g)           -1.50     -0.00    1.50  H2O
   K-feldspar       -0.76      0.11    0.88  KAlSi3O8
-  K-mica            0.00     12.97   12.97  KAl3Si3O10(OH)2
+  K-mica           -0.00     12.97   12.97  KAl3Si3O10(OH)2
   Kaolinite        -0.48      5.23    5.71  Al2Si2O5(OH)4
   O2(g)           -60.04    -62.93   -2.89  O2
   Quartz            0.17     -3.81   -3.98  SiO2
@@ -2196,8 +2197,8 @@ Reaction 1.
 Phase               SI  log IAP  log K(T, P)   Initial       Final       Delta
 
 Gibbsite         -2.00     6.05      8.05    0.000e+00           0   0.000e+00
-K-feldspar        0.00     0.88      0.88    0.000e+00   9.093e-06   9.093e-06
-K-mica            0.00    12.97     12.97    0.000e+00   6.362e-05   6.362e-05
+K-feldspar       -0.00     0.87      0.88    0.000e+00   9.093e-06   9.093e-06
+K-mica           -0.00    12.97     12.97    0.000e+00   6.362e-05   6.362e-05
 Kaolinite        -0.72     4.99      5.71    0.000e+00           0   0.000e+00
 
 -----------------------------Solution composition------------------------------
@@ -2221,9 +2222,9 @@ Kaolinite        -0.72     4.99      5.71    0.000e+00           0   0.000e+00
                        Mass of water (kg)  =   1.000e+00
                  Total alkalinity (eq/kg)  =   1.275e-04
                          Temperature (°C)  =  25.00
-                  Electrical balance (eq)  =   1.541e-16
+                  Electrical balance (eq)  =   1.578e-16
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
-                               Iterations  =  15
+                               Iterations  =  17
                                   Total H  = 1.110123e+02
                                   Total O  = 5.550698e+01
 
@@ -2241,12 +2242,12 @@ Al            5.973e-08
    Al(OH)2+        3.600e-14   3.554e-14   -13.444   -13.449    -0.006     (0)  
    AlOH+2          1.954e-18   1.855e-18   -17.709   -17.732    -0.023    -27.83
    Al+3            8.576e-23   7.641e-23   -22.067   -22.117    -0.050    -42.44
-H(0)          3.149e-39
+H(0)          3.150e-39
    H2              1.575e-39   1.575e-39   -38.803   -38.803     0.000     28.61
 K             1.273e-04
    K+              1.273e-04   1.256e-04    -3.895    -3.901    -0.006      8.99
-O(0)          3.362e-15
-   O2              1.681e-15   1.681e-15   -14.774   -14.774     0.000     30.40
+O(0)          3.361e-15
+   O2              1.680e-15   1.680e-15   -14.775   -14.775     0.000     30.40
 Si            3.819e-04
    H4SiO4          2.797e-04   2.797e-04    -3.553    -3.553     0.000     52.08
    H3SiO4-         1.021e-04   1.008e-04    -3.991    -3.996    -0.006     27.95
@@ -2261,8 +2262,8 @@ Si            3.819e-04
   Gibbsite         -2.00      6.05    8.05  Al(OH)3
   H2(g)           -35.70    -38.80   -3.10  H2
   H2O(g)           -1.50     -0.00    1.50  H2O
-  K-feldspar        0.00      0.88    0.88  KAlSi3O8
-  K-mica            0.00     12.97   12.97  KAl3Si3O10(OH)2
+  K-feldspar       -0.00      0.87    0.88  KAlSi3O8
+  K-mica           -0.00     12.97   12.97  KAl3Si3O10(OH)2
   Kaolinite        -0.72      4.99    5.71  Al2Si2O5(OH)4
   O2(g)           -11.88    -14.77   -2.89  O2
   Quartz            0.43     -3.55   -3.98  SiO2
@@ -2678,7 +2679,7 @@ A: Gibbsite                        1100   1.4048e-01   3.5642e-01  -6.3763e+00
                                                       Moles in assemblage
 Phase               SI  log IAP  log K(T, P)   Initial       Final       Delta
 
-Gibbsite         -0.00     8.05      8.05    0.000e+00   9.946e-08   9.946e-08
+Gibbsite          0.00     8.05      8.05    0.000e+00   9.946e-08   9.946e-08
 K-mica           -7.60     5.37     12.97    0.000e+00           0   0.000e+00
 Kaolinite        -2.36     3.35      5.71    0.000e+00           0   0.000e+00
 
@@ -2740,7 +2741,7 @@ Si            4.214e-07
 
   Al(OH)3(a)       -2.75      8.05   10.80  Al(OH)3
   Chalcedony       -2.82     -6.38   -3.55  SiO2
-  Gibbsite         -0.00      8.05    8.05  Al(OH)3
+  Gibbsite          0.00      8.05    8.05  Al(OH)3
   H2(g)           -35.96    -39.06   -3.10  H2
   H2O(g)           -1.50     -0.00    1.50  H2O
   K-feldspar      -11.60    -10.72    0.88  KAlSi3O8
@@ -2898,7 +2899,7 @@ Kaolinite         0.00     5.71      5.71    0.000e+00   6.730e-06   6.730e-06
 
                                        pH  =   8.987      Charge balance
                                        pe  =  -3.532      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  25°C)  = 3
+      Specific Conductance (µS/cm,  25°C)  = 2
                           Density (g/cm³)  =   0.99705
                                Volume (L)  =   1.00297
                         Viscosity (mPa s)  =   0.89003
@@ -2988,7 +2989,7 @@ E: Kaolinite -> K-mica       2.6017e+06   3.2848e+01   4.4087e+00  -4.2499e+00
 Phase               SI  log IAP  log K(T, P)   Initial       Final       Delta
 
 Gibbsite         -1.76     6.29      8.05    0.000e+00           0   0.000e+00
-K-mica           -0.00    12.97     12.97    0.000e+00   4.218e-05   4.218e-05
+K-mica            0.00    12.97     12.97    0.000e+00   4.218e-05   4.218e-05
 Kaolinite        -0.57     5.14      5.71    6.730e-06           0  -6.730e-06
 
 -----------------------------Solution composition------------------------------
@@ -3002,7 +3003,7 @@ Kaolinite        -0.57     5.14      5.71    6.730e-06           0  -6.730e-06
 ----------------------------Description of solution----------------------------
 
                                        pH  =   9.338      Charge balance
-                                       pe  =   9.197      Adjusted to redox equilibrium
+                                       pe  =  -4.301      Adjusted to redox equilibrium
       Specific Conductance (µS/cm,  25°C)  = 10
                           Density (g/cm³)  =   0.99706
                                Volume (L)  =   1.00297
@@ -3014,7 +3015,7 @@ Kaolinite        -0.57     5.14      5.71    6.730e-06           0  -6.730e-06
                          Temperature (°C)  =  25.00
                   Electrical balance (eq)  =  -1.219e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  = 3370
+                               Iterations  = 3497
                                   Total H  = 1.110123e+02
                                   Total O  = 5.550672e+01
 
@@ -3032,12 +3033,12 @@ Al            9.244e-08
    Al(OH)2+        7.020e-14   6.946e-14   -13.154   -13.158    -0.005     (0)  
    AlOH+2          4.247e-18   4.070e-18   -17.372   -17.390    -0.018    -27.84
    Al+3            2.069e-22   1.882e-22   -21.684   -21.725    -0.041    -42.46
-H(0)          0.000e+00
-   H2              0.000e+00   0.000e+00   -40.221   -40.221     0.000     28.61
+H(0)          1.194e-13
+   H2              5.971e-14   5.971e-14   -13.224   -13.224     0.000     28.61
 K             8.445e-05
    K+              8.445e-05   8.355e-05    -4.073    -4.078    -0.005      8.99
-O(0)          2.302e-12
-   O2              1.151e-12   1.151e-12   -11.939   -11.939     0.000     30.40
+O(0)          0.000e+00
+   O2              0.000e+00   0.000e+00   -65.932   -65.932     0.000     30.40
 Si            2.534e-04
    H4SiO4          1.913e-04   1.913e-04    -3.718    -3.718     0.000     52.08
    H3SiO4-         6.207e-05   6.141e-05    -4.207    -4.212    -0.005     27.95
@@ -3050,12 +3051,12 @@ Si            2.534e-04
   Al(OH)3(a)       -4.51      6.29   10.80  Al(OH)3
   Chalcedony       -0.17     -3.72   -3.55  SiO2
   Gibbsite         -1.76      6.29    8.05  Al(OH)3
-  H2(g)           -37.12    -40.22   -3.10  H2
+  H2(g)           -10.12    -13.22   -3.10  H2
   H2O(g)           -1.50     -0.00    1.50  H2O
   K-feldspar       -0.48      0.39    0.88  KAlSi3O8
-  K-mica           -0.00     12.97   12.97  KAl3Si3O10(OH)2
+  K-mica            0.00     12.97   12.97  KAl3Si3O10(OH)2
   Kaolinite        -0.57      5.14    5.71  Al2Si2O5(OH)4
-  O2(g)            -9.05    -11.94   -2.89  O2
+  O2(g)           -63.04    -65.93   -2.89  O2
   Quartz            0.26     -3.72   -3.98  SiO2
   SiO2(a)          -1.01     -3.72   -2.71  SiO2
 
@@ -3094,7 +3095,7 @@ F: K-mica    -> K-feldspar   4.7638e+07   1.9074e+02   5.4868e+00  -3.5536e+00
 Phase               SI  log IAP  log K(T, P)   Initial       Final       Delta
 
 Gibbsite         -2.00     6.05      8.05    0.000e+00           0   0.000e+00
-K-mica            0.00    12.97     12.97    4.218e-05   6.362e-05   2.144e-05
+K-mica           -0.00    12.97     12.97    4.218e-05   6.362e-05   2.144e-05
 Kaolinite        -0.72     4.99      5.71    0.000e+00           0   0.000e+00
 
 -----------------------------Solution composition------------------------------
@@ -3108,7 +3109,7 @@ Kaolinite        -0.72     4.99      5.71    0.000e+00           0   0.000e+00
 ----------------------------Description of solution----------------------------
 
                                        pH  =   9.388      Charge balance
-                                       pe  =   9.153      Adjusted to redox equilibrium
+                                       pe  =  -4.487      Adjusted to redox equilibrium
       Specific Conductance (µS/cm,  25°C)  = 14
                           Density (g/cm³)  =   0.99707
                                Volume (L)  =   1.00297
@@ -3118,7 +3119,7 @@ Kaolinite        -0.72     4.99      5.71    0.000e+00           0   0.000e+00
                        Mass of water (kg)  =   1.000e+00
                  Total alkalinity (eq/kg)  =   1.275e-04
                          Temperature (°C)  =  25.00
-                  Electrical balance (eq)  =  -1.220e-09
+                  Electrical balance (eq)  =  -1.219e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
                                Iterations  = 1790
                                   Total H  = 1.110123e+02
@@ -3138,12 +3139,12 @@ Al            5.973e-08
    Al(OH)2+        3.600e-14   3.553e-14   -13.444   -13.449    -0.006     (0)  
    AlOH+2          1.954e-18   1.855e-18   -17.709   -17.732    -0.023    -27.83
    Al+3            8.576e-23   7.641e-23   -22.067   -22.117    -0.050    -42.44
-H(0)          0.000e+00
-   H2              0.000e+00   0.000e+00   -40.233   -40.233     0.000     28.61
+H(0)          2.228e-13
+   H2              1.114e-13   1.114e-13   -12.953   -12.953     0.000     28.61
 K             1.273e-04
    K+              1.273e-04   1.256e-04    -3.895    -3.901    -0.006      8.99
-O(0)          2.435e-12
-   O2              1.217e-12   1.218e-12   -11.915   -11.915     0.000     30.40
+O(0)          0.000e+00
+   O2              0.000e+00   0.000e+00   -66.474   -66.474     0.000     30.40
 Si            3.819e-04
    H4SiO4          2.797e-04   2.797e-04    -3.553    -3.553     0.000     52.08
    H3SiO4-         1.021e-04   1.008e-04    -3.991    -3.996    -0.006     27.95
@@ -3156,12 +3157,12 @@ Si            3.819e-04
   Al(OH)3(a)       -4.75      6.05   10.80  Al(OH)3
   Chalcedony       -0.00     -3.55   -3.55  SiO2
   Gibbsite         -2.00      6.05    8.05  Al(OH)3
-  H2(g)           -37.13    -40.23   -3.10  H2
+  H2(g)            -9.85    -12.95   -3.10  H2
   H2O(g)           -1.50     -0.00    1.50  H2O
   K-feldspar       -0.00      0.87    0.88  KAlSi3O8
-  K-mica            0.00     12.97   12.97  KAl3Si3O10(OH)2
+  K-mica           -0.00     12.97   12.97  KAl3Si3O10(OH)2
   Kaolinite        -0.72      4.99    5.71  Al2Si2O5(OH)4
-  O2(g)            -9.02    -11.91   -2.89  O2
+  O2(g)           -63.58    -66.47   -2.89  O2
   Quartz            0.43     -3.55   -3.98  SiO2
   SiO2(a)          -0.84     -3.55   -2.71  SiO2
 
@@ -3224,7 +3225,7 @@ Initial solution 1.
 
                                        pH  =  11.000    
                                        pe  =   4.000    
-      Specific Conductance (µS/cm,  25°C)  = 289
+      Specific Conductance (µS/cm,  25°C)  = 288
                           Density (g/cm³)  =   0.99712
                                Volume (L)  =   1.00297
                         Viscosity (mPa s)  =   0.89020
@@ -3298,7 +3299,7 @@ Initial solution 2.
 
                                        pH  =   7.000    
                                        pe  =   4.000    
-      Specific Conductance (µS/cm,  25°C)  = 189
+      Specific Conductance (µS/cm,  25°C)  = 190
                           Density (g/cm³)  =   0.99712
                                Volume (L)  =   1.00299
                         Viscosity (mPa s)  =   0.89010
@@ -3372,7 +3373,7 @@ Initial solution 3.
 
                                        pH  =   7.000    
                                        pe  =   4.000    
-      Specific Conductance (µS/cm,  25°C)  = 189
+      Specific Conductance (µS/cm,  25°C)  = 190
                           Density (g/cm³)  =   0.99715
                                Volume (L)  =   1.00302
                         Viscosity (mPa s)  =   0.89005
@@ -3555,7 +3556,7 @@ Initial solution 1.
 
                                        pH  =  11.000    
                                        pe  =   4.000    
-      Specific Conductance (µS/cm,  25°C)  = 280
+      Specific Conductance (µS/cm,  25°C)  = 279
                           Density (g/cm³)  =   0.99714
                                Volume (L)  =   1.00299
                         Viscosity (mPa s)  =   0.89016
@@ -3629,7 +3630,7 @@ Initial solution 2.
 
                                        pH  =   7.000    
                                        pe  =   4.000    
-      Specific Conductance (µS/cm,  25°C)  = 189
+      Specific Conductance (µS/cm,  25°C)  = 190
                           Density (g/cm³)  =   0.99715
                                Volume (L)  =   1.00302
                         Viscosity (mPa s)  =   0.89005
@@ -3703,7 +3704,7 @@ Initial solution 3.
 
                                        pH  =   7.000    
                                        pe  =   4.000    
-      Specific Conductance (µS/cm,  25°C)  = 189
+      Specific Conductance (µS/cm,  25°C)  = 190
                           Density (g/cm³)  =   0.99712
                                Volume (L)  =   1.00299
                         Viscosity (mPa s)  =   0.89010
diff --git a/ex6A-B.sel b/ex6A-B.sel
index dbbd6029..81e9f18a 100644
--- a/ex6A-B.sel
+++ b/ex6A-B.sel
@@ -1,22 +1,22 @@
          sim	       state	        soln	      dist_x	        time	        step	          pH	          pe	       la_K+	       la_H+	   la_H4SiO4	    Gibbsite	  d_Gibbsite	   Kaolinite	 d_Kaolinite	      K-mica	    d_K-mica	  K-feldspar	d_K-feldspar	 si_Gibbsite	si_Kaolinite	   si_K-mica	si_K-feldspar	
            1	      i_soln	           1	         -99	         -99	         -99	     6.99738	           4	 -1.0000e+03	 -6.9974e+00	 -1.0000e+03	  0.0000e+00	  0.0000e+00	  0.0000e+00	  0.0000e+00	  0.0000e+00	  0.0000e+00	  0.0000e+00	  0.0000e+00	   -999.9990	   -999.9990	   -999.9990	   -999.9990	
            2	       react	           1	         -99	           0	           1	     7.00369	     10.3679	 -7.5756e+00	 -7.0037e+00	 -7.0990e+00	  1.0000e+01	 -2.6579e-08	  0.0000e+00	  0.0000e+00	  0.0000e+00	  0.0000e+00	  0.0000e+00	  0.0000e+00	     -0.0000	     -3.8080	    -10.6919	    -14.6949	
-           3	       react	           1	         -99	           0	           1	     8.20884	     9.16278	 -5.6626e+00	 -8.2088e+00	 -5.1950e+00	  1.7849e-06	  1.7849e-06	  1.0000e+01	 -2.1784e-06	  0.0000e+00	  0.0000e+00	  0.0000e+00	  0.0000e+00	     -0.0000	     -0.0000	     -1.8618	     -5.8648	
-           4	       react	           1	         -99	           0	           1	     9.10706	     8.26456	 -4.6991e+00	 -9.1071e+00	 -4.4650e+00	  0.0000e+00	  0.0000e+00	  9.7604e-06	  9.7604e-06	  1.0000e+01	 -2.0101e-05	  0.0000e+00	  0.0000e+00	     -0.7300	     -0.0000	      0.0000	     -2.5429	
-           5	       react	           1	         -99	           0	           1	     9.38811	     7.98342	 -3.9009e+00	 -9.3881e+00	 -3.5533e+00	  0.0000e+00	  0.0000e+00	  0.0000e+00	  0.0000e+00	  6.3616e-05	  6.3616e-05	  9.9998e+00	 -1.9091e-04	     -2.0015	     -0.7195	      0.0000	      0.0000	
-           6	       react	           1	         -99	           0	           1	     8.35063	       9.021	 -5.5202e+00	 -8.3506e+00	 -5.1950e+00	  1.0000e+01	 -3.0245e-06	  1.0000e+00	  1.2397e-06	  0.0000e+00	  0.0000e+00	  0.0000e+00	  0.0000e+00	      0.0000	     -0.0000	     -1.5776	     -5.5806	
+           3	       react	           1	         -99	           0	           1	     8.20884	     9.16277	 -5.6626e+00	 -8.2088e+00	 -5.1950e+00	  1.7849e-06	  1.7849e-06	  1.0000e+01	 -2.1784e-06	  0.0000e+00	  0.0000e+00	  0.0000e+00	  0.0000e+00	      0.0000	      0.0000	     -1.8618	     -5.8648	
+           4	       react	           1	         -99	           0	           1	     9.10706	     8.26452	 -4.6991e+00	 -9.1071e+00	 -4.4650e+00	  0.0000e+00	  0.0000e+00	  9.7604e-06	  9.7604e-06	  1.0000e+01	 -2.0101e-05	  0.0000e+00	  0.0000e+00	     -0.7300	      0.0000	      0.0000	     -2.5429	
+           5	       react	           1	         -99	           0	           1	     9.38811	     7.98357	 -3.9009e+00	 -9.3881e+00	 -3.5533e+00	  0.0000e+00	  0.0000e+00	  0.0000e+00	  0.0000e+00	  6.3616e-05	  6.3616e-05	  9.9998e+00	 -1.9091e-04	     -2.0015	     -0.7195	     -0.0000	     -0.0000	
+           6	       react	           1	         -99	           0	           1	     8.35063	     9.02099	 -5.5202e+00	 -8.3506e+00	 -5.1950e+00	  1.0000e+01	 -3.0245e-06	  1.0000e+00	  1.2397e-06	  0.0000e+00	  0.0000e+00	  0.0000e+00	  0.0000e+00	      0.0000	     -0.0000	     -1.5776	     -5.5806	
            7	       react	           1	         -99	           0	           1	     9.06827	    -3.25856	 -4.6603e+00	 -9.0683e+00	 -4.2503e+00	  0.0000e+00	  0.0000e+00	  1.0000e+01	 -3.2815e-05	  1.0000e+00	  1.0830e-05	  0.0000e+00	  0.0000e+00	     -0.9448	      0.0000	      0.0000	     -2.1135	
            8	       react	           1	         -99	           0	           1	     7.02917	    -1.25493	 -7.3981e+00	 -7.0292e+00	 -6.9215e+00	  1.1996e-08	  1.1996e-08	  0.0000e+00	  0.0000e+00	  0.0000e+00	  0.0000e+00	  0.0000e+00	  0.0000e+00	      0.0000	     -3.4530	     -9.9565	    -13.9595	
            8	       react	           1	         -99	           0	           2	     7.10321	     11.4626	 -7.0971e+00	 -7.1032e+00	 -6.6206e+00	  4.7312e-08	  4.7312e-08	  0.0000e+00	  0.0000e+00	  0.0000e+00	  0.0000e+00	  0.0000e+00	  0.0000e+00	      0.0000	     -2.8512	     -8.6787	    -12.6817	
-           8	       react	           1	         -99	           0	           3	      7.2381	    -1.23219	 -6.7961e+00	 -7.2381e+00	 -6.3199e+00	  1.1631e-07	  1.1631e-07	  0.0000e+00	  0.0000e+00	  0.0000e+00	  0.0000e+00	  0.0000e+00	  0.0000e+00	      0.0000	     -2.2497	     -7.3406	    -11.3436	
+           8	       react	           1	         -99	           0	           3	      7.2381	    -1.23219	 -6.7961e+00	 -7.2381e+00	 -6.3199e+00	  1.1631e-07	  1.1631e-07	  0.0000e+00	  0.0000e+00	  0.0000e+00	  0.0000e+00	  0.0000e+00	  0.0000e+00	     -0.0000	     -2.2497	     -7.3406	    -11.3436	
            8	       react	           1	         -99	           0	           4	     7.44792	    -1.59012	 -6.4952e+00	 -7.4479e+00	 -6.0195e+00	  2.5047e-07	  2.5047e-07	  0.0000e+00	  0.0000e+00	  0.0000e+00	  0.0000e+00	  0.0000e+00	  0.0000e+00	      0.0000	     -1.6490	     -5.9288	     -9.9318	
-           8	       react	           1	         -99	           0	           5	     7.71092	    -2.00241	 -6.1942e+00	 -7.7109e+00	 -5.7200e+00	  5.1404e-07	  5.1404e-07	  0.0000e+00	  0.0000e+00	  0.0000e+00	  0.0000e+00	  0.0000e+00	  0.0000e+00	     -0.0000	     -1.0500	     -4.4663	     -8.4693	
+           8	       react	           1	         -99	           0	           5	     7.71092	    -2.00241	 -6.1942e+00	 -7.7109e+00	 -5.7200e+00	  5.1404e-07	  5.1404e-07	  0.0000e+00	  0.0000e+00	  0.0000e+00	  0.0000e+00	  0.0000e+00	  0.0000e+00	      0.0000	     -1.0500	     -4.4663	     -8.4693	
            8	       react	           1	         -99	           0	           6	     7.89183	     9.81356	 -6.0005e+00	 -7.8918e+00	 -5.5278e+00	  8.0972e-07	  8.0972e-07	  0.0000e+00	  0.0000e+00	  0.0000e+00	  0.0000e+00	  0.0000e+00	  0.0000e+00	      0.0000	     -0.6657	     -3.5152	     -7.5182	
            8	       react	           1	         -99	           0	           7	     8.17443	     9.60703	 -5.6997e+00	 -8.1744e+00	 -5.2313e+00	  1.6364e-06	  1.6364e-06	  0.0000e+00	  0.0000e+00	  0.0000e+00	  0.0000e+00	  0.0000e+00	  0.0000e+00	      0.0000	     -0.0727	     -2.0422	     -6.0452	
            8	       react	           1	         -99	           0	           8	     8.48037	     -2.7668	 -5.3990e+00	 -8.4804e+00	 -5.0859e+00	  0.0000e+00	  0.0000e+00	  1.7143e-06	  1.7143e-06	  0.0000e+00	  0.0000e+00	  0.0000e+00	  0.0000e+00	     -0.1091	     -0.0000	     -1.3266	     -5.1114	
-           8	       react	           1	         -99	           0	           9	     8.77515	     8.98491	 -5.0983e+00	 -8.7752e+00	 -4.8164e+00	  0.0000e+00	  0.0000e+00	  3.6971e-06	  3.6971e-06	  0.0000e+00	  0.0000e+00	  0.0000e+00	  0.0000e+00	     -0.3786	      0.0000	     -0.7312	     -3.9771	
-           8	       react	           1	         -99	           0	          10	     9.03134	    -3.37462	 -4.7979e+00	 -9.0313e+00	 -4.5510e+00	  0.0000e+00	  0.0000e+00	  7.7032e-06	  7.7032e-06	  0.0000e+00	  0.0000e+00	  0.0000e+00	  0.0000e+00	     -0.6440	      0.0000	     -0.1746	     -2.8896	
-           8	       react	           1	         -99	           0	          11	     9.07064	     8.46954	 -4.6626e+00	 -9.0706e+00	 -4.2614e+00	  0.0000e+00	  0.0000e+00	  6.2948e-07	  6.2948e-07	  1.0136e-05	  1.0136e-05	  0.0000e+00	  0.0000e+00	     -0.9336	     -0.0000	     -0.0000	     -2.1358	
-           8	       react	           1	         -99	           0	          12	     9.22303	     8.39576	 -4.3726e+00	 -9.2230e+00	 -3.9885e+00	  0.0000e+00	  0.0000e+00	  0.0000e+00	  0.0000e+00	  2.1273e-05	  2.1273e-05	  0.0000e+00	  0.0000e+00	     -1.3540	     -0.2950	      0.0000	     -1.2950	
-           8	       react	           1	         -99	           0	          13	     9.30283	    -3.51489	 -4.1800e+00	 -9.3028e+00	 -3.8123e+00	  0.0000e+00	  0.0000e+00	  0.0000e+00	  0.0000e+00	  3.3294e-05	  3.3294e-05	  0.0000e+00	  0.0000e+00	     -1.6210	     -0.4766	      0.0000	     -0.7610	
-           8	       react	           1	         -99	           0	          14	     9.38811	     8.43829	 -3.9009e+00	 -9.3881e+00	 -3.5533e+00	  0.0000e+00	  0.0000e+00	  0.0000e+00	  0.0000e+00	  6.3616e-05	  6.3616e-05	  9.0932e-06	  9.0932e-06	     -2.0015	     -0.7195	      0.0000	      0.0000	
+           8	       react	           1	         -99	           0	           9	     8.77515	       8.985	 -5.0983e+00	 -8.7752e+00	 -4.8164e+00	  0.0000e+00	  0.0000e+00	  3.6971e-06	  3.6971e-06	  0.0000e+00	  0.0000e+00	  0.0000e+00	  0.0000e+00	     -0.3786	      0.0000	     -0.7312	     -3.9771	
+           8	       react	           1	         -99	           0	          10	     9.03134	    -3.37462	 -4.7979e+00	 -9.0313e+00	 -4.5510e+00	  0.0000e+00	  0.0000e+00	  7.7032e-06	  7.7032e-06	  0.0000e+00	  0.0000e+00	  0.0000e+00	  0.0000e+00	     -0.6440	     -0.0000	     -0.1746	     -2.8896	
+           8	       react	           1	         -99	           0	          11	     9.07064	     8.46955	 -4.6626e+00	 -9.0706e+00	 -4.2614e+00	  0.0000e+00	  0.0000e+00	  6.2948e-07	  6.2948e-07	  1.0136e-05	  1.0136e-05	  0.0000e+00	  0.0000e+00	     -0.9336	      0.0000	      0.0000	     -2.1358	
+           8	       react	           1	         -99	           0	          12	     9.22303	      8.3958	 -4.3726e+00	 -9.2230e+00	 -3.9885e+00	  0.0000e+00	  0.0000e+00	  0.0000e+00	  0.0000e+00	  2.1273e-05	  2.1273e-05	  0.0000e+00	  0.0000e+00	     -1.3540	     -0.2950	     -0.0000	     -1.2950	
+           8	       react	           1	         -99	           0	          13	     9.30283	    -3.51486	 -4.1800e+00	 -9.3028e+00	 -3.8123e+00	  0.0000e+00	  0.0000e+00	  0.0000e+00	  0.0000e+00	  3.3294e-05	  3.3294e-05	  0.0000e+00	  0.0000e+00	     -1.6210	     -0.4766	     -0.0000	     -0.7610	
+           8	       react	           1	         -99	           0	          14	     9.38811	     8.43824	 -3.9009e+00	 -9.3881e+00	 -3.5533e+00	  0.0000e+00	  0.0000e+00	  0.0000e+00	  0.0000e+00	  6.3616e-05	  6.3616e-05	  9.0932e-06	  9.0932e-06	     -2.0015	     -0.7195	     -0.0000	     -0.0000	
diff --git a/ex7.out b/ex7.out
index 95b95625..15a365e0 100644
--- a/ex7.out
+++ b/ex7.out
@@ -13,6 +13,7 @@ Reading data base.
 	EXCHANGE_SPECIES
 	SURFACE_MASTER_SPECIES
 	SURFACE_SPECIES
+	CALCULATE_VALUES
 	RATES
 	END
 ------------------------------------
@@ -141,10 +142,10 @@ Calcite           0.00    -8.48     -8.48    1.000e+01   9.997e+00  -2.502e-03
 
                                        pH  =   6.971      Charge balance
                                        pe  =  -1.249      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  25°C)  = 453
+      Specific Conductance (µS/cm,  25°C)  = 458
                           Density (g/cm³)  =   0.99738
                                Volume (L)  =   1.00304
-                        Viscosity (mPa s)  =   0.89254
+                        Viscosity (mPa s)  =   0.89302
                         Activity of water  =   1.000
                  Ionic strength (mol/kgw)  =   7.282e-03
                        Mass of water (kg)  =   1.000e+00
@@ -172,7 +173,7 @@ C(4)          6.070e-03
    CO2             1.075e-03   1.076e-03    -2.969    -2.968     0.000     34.43
    CaHCO3+         1.050e-04   9.632e-05    -3.979    -4.016    -0.037      9.71
    CaCO3           5.554e-06   5.563e-06    -5.255    -5.255     0.001    -14.60
-   CO3-2           2.780e-06   1.963e-06    -5.556    -5.707    -0.151     -3.84
+   CO3-2           2.780e-06   1.963e-06    -5.556    -5.707    -0.151     -3.73
    (CO2)2          2.121e-08   2.125e-08    -7.673    -7.673     0.001     68.87
 Ca            2.502e-03
    Ca+2            2.391e-03   1.687e-03    -2.621    -2.773    -0.151    -17.97
@@ -293,10 +294,10 @@ Reaction 1.
 
                                        pH  =   6.832      Charge balance
                                        pe  =  -3.723      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  25°C)  = 456
+      Specific Conductance (µS/cm,  25°C)  = 461
                           Density (g/cm³)  =   0.99738
                                Volume (L)  =   1.00306
-                        Viscosity (mPa s)  =   0.89255
+                        Viscosity (mPa s)  =   0.89305
                         Activity of water  =   1.000
                  Ionic strength (mol/kgw)  =   7.352e-03
                        Mass of water (kg)  =   1.000e+00
@@ -325,7 +326,7 @@ C(4)          6.570e-03
    CO2             1.503e-03   1.504e-03    -2.823    -2.823     0.000     34.43
    CaHCO3+         1.064e-04   9.758e-05    -3.973    -4.011    -0.037      9.71
    CaCO3           4.082e-06   4.089e-06    -5.389    -5.388     0.001    -14.60
-   CO3-2           2.050e-06   1.445e-06    -5.688    -5.840    -0.152     -3.84
+   CO3-2           2.050e-06   1.445e-06    -5.688    -5.840    -0.152     -3.72
    (CO2)2          4.147e-08   4.154e-08    -7.382    -7.382     0.001     68.87
 Ca            2.502e-03
    Ca+2            2.391e-03   1.685e-03    -2.621    -2.773    -0.152    -17.97
@@ -399,10 +400,10 @@ Reaction 1.
 
                                        pH  =   6.729      Charge balance
                                        pe  =  -3.644      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  25°C)  = 459
+      Specific Conductance (µS/cm,  25°C)  = 464
                           Density (g/cm³)  =   0.99738
                                Volume (L)  =   1.00310
-                        Viscosity (mPa s)  =   0.89257
+                        Viscosity (mPa s)  =   0.89307
                         Activity of water  =   1.000
                  Ionic strength (mol/kgw)  =   7.421e-03
                        Mass of water (kg)  =   1.000e+00
@@ -412,7 +413,7 @@ Reaction 1.
                            Pressure (atm)  =  1.10
                   Electrical balance (eq)  =  -1.216e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  15
+                               Iterations  =  16
                                   Total H  = 1.110169e+02
                                   Total O  = 5.552286e+01
 
@@ -431,7 +432,7 @@ C(4)          7.070e-03
    CO2             1.932e-03   1.934e-03    -2.714    -2.714     0.000     34.43
    CaHCO3+         1.077e-04   9.878e-05    -3.968    -4.005    -0.038      9.71
    CaCO3           3.260e-06   3.265e-06    -5.487    -5.486     0.001    -14.60
-   CO3-2           1.642e-06   1.156e-06    -5.785    -5.937    -0.152     -3.84
+   CO3-2           1.642e-06   1.156e-06    -5.785    -5.937    -0.152     -3.72
    (CO2)2          6.852e-08   6.864e-08    -7.164    -7.163     0.001     68.87
 Ca            2.502e-03
    Ca+2            2.391e-03   1.682e-03    -2.621    -2.774    -0.153    -17.97
@@ -505,10 +506,10 @@ Reaction 1.
 
                                        pH  =   6.647      Charge balance
                                        pe  =  -3.574      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  25°C)  = 462
+      Specific Conductance (µS/cm,  25°C)  = 466
                           Density (g/cm³)  =   0.99738
                                Volume (L)  =   1.00313
-                        Viscosity (mPa s)  =   0.89258
+                        Viscosity (mPa s)  =   0.89310
                         Activity of water  =   1.000
                  Ionic strength (mol/kgw)  =   7.490e-03
                        Mass of water (kg)  =   1.000e+00
@@ -518,7 +519,7 @@ Reaction 1.
                            Pressure (atm)  =  1.10
                   Electrical balance (eq)  =  -1.216e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  14
+                               Iterations  =  15
                                   Total H  = 1.110191e+02
                                   Total O  = 5.552386e+01
 
@@ -537,7 +538,7 @@ C(4)          7.570e-03
    CO2             2.361e-03   2.364e-03    -2.627    -2.626     0.000     34.43
    CaHCO3+         1.090e-04   9.995e-05    -3.963    -4.000    -0.038      9.71
    CaCO3           2.735e-06   2.740e-06    -5.563    -5.562     0.001    -14.60
-   CO3-2           1.382e-06   9.714e-07    -5.860    -6.013    -0.153     -3.84
+   CO3-2           1.382e-06   9.714e-07    -5.860    -6.013    -0.153     -3.72
    (CO2)2          1.024e-07   1.025e-07    -6.990    -6.989     0.001     68.87
 Ca            2.502e-03
    Ca+2            2.390e-03   1.679e-03    -2.622    -2.775    -0.153    -17.97
@@ -625,10 +626,10 @@ N2(g)             -3.44   3.640e-04  1.000   0.000e+00   1.661e-07   1.661e-07
 
                                        pH  =   6.586      Charge balance
                                        pe  =  -3.506      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  25°C)  = 465
+      Specific Conductance (µS/cm,  25°C)  = 469
                           Density (g/cm³)  =   0.99739
                                Volume (L)  =   1.00315
-                        Viscosity (mPa s)  =   0.89260
+                        Viscosity (mPa s)  =   0.89313
                         Activity of water  =   1.000
                  Ionic strength (mol/kgw)  =   7.558e-03
                        Mass of water (kg)  =   9.999e-01
@@ -657,7 +658,7 @@ C(4)          8.033e-03
    CO2             2.753e-03   2.757e-03    -2.560    -2.560     0.000     34.43
    CaHCO3+         1.103e-04   1.011e-04    -3.957    -3.995    -0.038      9.72
    CaCO3           2.403e-06   2.408e-06    -5.619    -5.618     0.001    -14.60
-   CO3-2           1.218e-06   8.551e-07    -5.914    -6.068    -0.154     -3.83
+   CO3-2           1.218e-06   8.551e-07    -5.914    -6.068    -0.154     -3.72
    (CO2)2          1.392e-07   1.395e-07    -6.856    -6.855     0.001     68.87
 Ca            2.502e-03
    Ca+2            2.389e-03   1.676e-03    -2.622    -2.776    -0.154    -17.96
@@ -745,10 +746,10 @@ N2(g)             -3.01   9.676e-04  1.000   0.000e+00   2.584e-06   2.584e-06
 
                                        pH  =   6.426      Charge balance
                                        pe  =  -3.321      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  25°C)  = 475
+      Specific Conductance (µS/cm,  25°C)  = 479
                           Density (g/cm³)  =   0.99742
                                Volume (L)  =   1.00319
-                        Viscosity (mPa s)  =   0.89266
+                        Viscosity (mPa s)  =   0.89323
                         Activity of water  =   1.000
                  Ionic strength (mol/kgw)  =   7.824e-03
                        Mass of water (kg)  =   9.999e-01
@@ -773,11 +774,11 @@ N2(g)             -3.01   9.676e-04  1.000   0.000e+00   2.584e-06   2.584e-06
 C(-4)         1.483e-03
    CH4             1.483e-03   1.485e-03    -2.829    -2.828     0.001     35.46
 C(4)          9.737e-03
-   HCO3-           5.436e-03   4.969e-03    -2.265    -2.304    -0.039     24.63
+   HCO3-           5.436e-03   4.969e-03    -2.265    -2.304    -0.039     24.64
    CO2             4.182e-03   4.187e-03    -2.379    -2.378     0.001     34.43
    CaHCO3+         1.153e-04   1.055e-04    -3.938    -3.977    -0.038      9.72
    CaCO3           1.736e-06   1.739e-06    -5.761    -5.760     0.001    -14.60
-   CO3-2           8.908e-07   6.220e-07    -6.050    -6.206    -0.156     -3.83
+   CO3-2           8.908e-07   6.220e-07    -6.050    -6.206    -0.156     -3.71
    (CO2)2          3.213e-07   3.218e-07    -6.493    -6.492     0.001     68.87
 Ca            2.502e-03
    Ca+2            2.385e-03   1.664e-03    -2.623    -2.779    -0.156    -17.96
@@ -865,10 +866,10 @@ N2(g)             -2.58   2.647e-03  1.000   0.000e+00   2.014e-05   2.014e-05
 
                                        pH  =   6.272      Charge balance
                                        pe  =  -3.139      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  25°C)  = 496
+      Specific Conductance (µS/cm,  25°C)  = 498
                           Density (g/cm³)  =   0.99747
                                Volume (L)  =   1.00327
-                        Viscosity (mPa s)  =   0.89277
+                        Viscosity (mPa s)  =   0.89343
                         Activity of water  =   1.000
                  Ionic strength (mol/kgw)  =   8.329e-03
                        Mass of water (kg)  =   9.999e-01
@@ -878,7 +879,7 @@ N2(g)             -2.58   2.647e-03  1.000   0.000e+00   2.014e-05   2.014e-05
                            Pressure (atm)  =  1.10
                   Electrical balance (eq)  =  -1.216e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  23
+                               Iterations  =  22
                                   Total H  = 1.110207e+02
                                   Total O  = 5.553368e+01
 
@@ -898,7 +899,7 @@ C(4)          1.259e-02
    CaHCO3+         1.245e-04   1.137e-04    -3.905    -3.944    -0.039      9.72
    CaCO3           1.312e-06   1.314e-06    -5.882    -5.881     0.001    -14.60
    (CO2)2          7.781e-07   7.796e-07    -6.109    -6.108     0.001     68.87
-   CO3-2           6.893e-07   4.766e-07    -6.162    -6.322    -0.160     -3.82
+   CO3-2           6.893e-07   4.766e-07    -6.162    -6.322    -0.160     -3.70
 Ca            2.502e-03
    Ca+2            2.376e-03   1.642e-03    -2.624    -2.785    -0.161    -17.95
    CaHCO3+         1.245e-04   1.137e-04    -3.905    -3.944    -0.039      9.72
@@ -985,10 +986,10 @@ N2(g)             -2.13   7.474e-03  1.000   0.000e+00   1.432e-04   1.432e-04
 
                                        pH  =   6.161      Charge balance
                                        pe  =  -3.000      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  25°C)  = 531
+      Specific Conductance (µS/cm,  25°C)  = 530
                           Density (g/cm³)  =   0.99755
                                Volume (L)  =   1.00337
-                        Viscosity (mPa s)  =   0.89296
+                        Viscosity (mPa s)  =   0.89375
                         Activity of water  =   1.000
                  Ionic strength (mol/kgw)  =   9.168e-03
                        Mass of water (kg)  =   9.999e-01
@@ -1018,7 +1019,7 @@ C(4)          1.653e-02
    CaHCO3+         1.393e-04   1.267e-04    -3.856    -3.897    -0.041      9.72
    (CO2)2          1.685e-06   1.689e-06    -5.773    -5.772     0.001     68.87
    CaCO3           1.131e-06   1.134e-06    -5.946    -5.946     0.001    -14.60
-   CO3-2           6.170e-07   4.201e-07    -6.210    -6.377    -0.167     -3.80
+   CO3-2           6.170e-07   4.201e-07    -6.210    -6.377    -0.167     -3.68
 Ca            2.502e-03
    Ca+2            2.361e-03   1.607e-03    -2.627    -2.794    -0.167    -17.94
    CaHCO3+         1.393e-04   1.267e-04    -3.856    -3.897    -0.041      9.72
@@ -1105,10 +1106,10 @@ N2(g)             -1.77   1.682e-02  1.000   0.000e+00   7.776e-04   7.776e-04
 
                                        pH  =   6.101      Charge balance
                                        pe  =  -2.919      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  25°C)  = 569
+      Specific Conductance (µS/cm,  25°C)  = 566
                           Density (g/cm³)  =   0.99763
                                Volume (L)  =   1.00348
-                        Viscosity (mPa s)  =   0.89316
+                        Viscosity (mPa s)  =   0.89411
                         Activity of water  =   1.000
                  Ionic strength (mol/kgw)  =   1.009e-02
                        Mass of water (kg)  =   9.999e-01
@@ -1138,7 +1139,7 @@ C(4)          2.039e-02
    CaHCO3+         1.550e-04   1.404e-04    -3.810    -3.853    -0.043      9.72
    (CO2)2          2.862e-06   2.869e-06    -5.543    -5.542     0.001     68.87
    CaCO3           1.091e-06   1.093e-06    -5.962    -5.961     0.001    -14.60
-   CO3-2           6.187e-07   4.145e-07    -6.209    -6.382    -0.174     -3.78
+   CO3-2           6.187e-07   4.145e-07    -6.209    -6.382    -0.174     -3.66
 Ca            2.502e-03
    Ca+2            2.346e-03   1.570e-03    -2.630    -2.804    -0.174    -17.93
    CaHCO3+         1.550e-04   1.404e-04    -3.810    -3.853    -0.043      9.72
@@ -1225,10 +1226,10 @@ N2(g)             -1.60   2.536e-02  1.001   0.000e+00   2.607e-03   2.607e-03
 
                                        pH  =   6.071      Charge balance
                                        pe  =  -2.875      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  25°C)  = 593
+      Specific Conductance (µS/cm,  25°C)  = 588
                           Density (g/cm³)  =   0.99768
                                Volume (L)  =   1.00356
-                        Viscosity (mPa s)  =   0.89329
+                        Viscosity (mPa s)  =   0.89434
                         Activity of water  =   0.999
                  Ionic strength (mol/kgw)  =   1.067e-02
                        Mass of water (kg)  =   9.999e-01
@@ -1254,11 +1255,11 @@ C(-4)         9.699e-04
    CH4             9.699e-04   9.723e-04    -3.013    -3.012     0.001     35.46
 C(4)          2.287e-02
    CO2             1.436e-02   1.439e-02    -1.843    -1.842     0.001     34.43
-   HCO3-           8.337e-03   7.524e-03    -2.079    -2.124    -0.045     24.66
+   HCO3-           8.337e-03   7.524e-03    -2.079    -2.124    -0.045     24.65
    CaHCO3+         1.645e-04   1.487e-04    -3.784    -3.828    -0.044      9.73
    (CO2)2          3.789e-06   3.799e-06    -5.421    -5.420     0.001     68.87
    CaCO3           1.078e-06   1.080e-06    -5.967    -5.966     0.001    -14.60
-   CO3-2           6.257e-07   4.152e-07    -6.204    -6.382    -0.178     -3.76
+   CO3-2           6.257e-07   4.152e-07    -6.204    -6.382    -0.178     -3.65
 Ca            2.502e-03
    Ca+2            2.336e-03   1.549e-03    -2.631    -2.810    -0.178    -17.92
    CaHCO3+         1.645e-04   1.487e-04    -3.784    -3.828    -0.044      9.73
@@ -1345,10 +1346,10 @@ N2(g)             -1.51   3.067e-02  1.001   0.000e+00   6.826e-03   6.826e-03
 
                                        pH  =   6.054      Charge balance
                                        pe  =  -2.852      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  25°C)  = 605
+      Specific Conductance (µS/cm,  25°C)  = 599
                           Density (g/cm³)  =   0.99771
                                Volume (L)  =   1.00364
-                        Viscosity (mPa s)  =   0.89335
+                        Viscosity (mPa s)  =   0.89445
                         Activity of water  =   0.999
                  Ionic strength (mol/kgw)  =   1.097e-02
                        Mass of water (kg)  =   9.999e-01
@@ -1374,11 +1375,11 @@ C(-4)         9.119e-04
    CH4             9.119e-04   9.142e-04    -3.040    -3.039     0.001     35.46
 C(4)          2.425e-02
    CO2             1.543e-02   1.546e-02    -1.812    -1.811     0.001     34.43
-   HCO3-           8.638e-03   7.787e-03    -2.064    -2.109    -0.045     24.66
+   HCO3-           8.638e-03   7.787e-03    -2.064    -2.109    -0.045     24.65
    CaHCO3+         1.693e-04   1.529e-04    -3.771    -3.816    -0.044      9.73
    (CO2)2          4.373e-06   4.384e-06    -5.359    -5.358     0.001     68.87
    CaCO3           1.067e-06   1.070e-06    -5.972    -5.971     0.001    -14.60
-   CO3-2           6.268e-07   4.139e-07    -6.203    -6.383    -0.180     -3.76
+   CO3-2           6.268e-07   4.139e-07    -6.203    -6.383    -0.180     -3.65
 Ca            2.502e-03
    Ca+2            2.331e-03   1.539e-03    -2.632    -2.813    -0.181    -17.91
    CaHCO3+         1.693e-04   1.529e-04    -3.771    -3.816    -0.044      9.73
@@ -1465,10 +1466,10 @@ N2(g)             -1.48   3.341e-02  1.001   0.000e+00   1.550e-02   1.550e-02
 
                                        pH  =   6.046      Charge balance
                                        pe  =  -2.840      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  25°C)  = 610
+      Specific Conductance (µS/cm,  25°C)  = 605
                           Density (g/cm³)  =   0.99772
                                Volume (L)  =   1.00376
-                        Viscosity (mPa s)  =   0.89338
+                        Viscosity (mPa s)  =   0.89450
                         Activity of water  =   0.999
                  Ionic strength (mol/kgw)  =   1.111e-02
                        Mass of water (kg)  =   1.000e+00
@@ -1478,7 +1479,7 @@ N2(g)             -1.48   3.341e-02  1.001   0.000e+00   1.550e-02   1.550e-02
                            Pressure (atm)  =  1.10
                   Electrical balance (eq)  =  -1.216e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  26
+                               Iterations  =  27
                                   Total H  = 1.110450e+02
                                   Total O  = 5.556719e+01
 
@@ -1494,11 +1495,11 @@ C(-4)         8.824e-04
    CH4             8.824e-04   8.847e-04    -3.054    -3.053     0.001     35.46
 C(4)          2.493e-02
    CO2             1.597e-02   1.600e-02    -1.797    -1.796     0.001     34.43
-   HCO3-           8.779e-03   7.909e-03    -2.057    -2.102    -0.045     24.66
+   HCO3-           8.779e-03   7.909e-03    -2.057    -2.102    -0.045     24.65
    CaHCO3+         1.715e-04   1.548e-04    -3.766    -3.810    -0.045      9.73
    (CO2)2          4.685e-06   4.697e-06    -5.329    -5.328     0.001     68.87
    CaCO3           1.060e-06   1.063e-06    -5.975    -5.974     0.001    -14.60
-   CO3-2           6.261e-07   4.125e-07    -6.203    -6.385    -0.181     -3.75
+   CO3-2           6.261e-07   4.125e-07    -6.203    -6.385    -0.181     -3.65
 Ca            2.502e-03
    Ca+2            2.329e-03   1.534e-03    -2.633    -2.814    -0.181    -17.91
    CaHCO3+         1.715e-04   1.548e-04    -3.766    -3.810    -0.045      9.73
@@ -1585,10 +1586,10 @@ N2(g)             -1.46   3.477e-02  1.001   0.000e+00   3.297e-02   3.297e-02
 
                                        pH  =   6.042      Charge balance
                                        pe  =  -2.834      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  25°C)  = 613
+      Specific Conductance (µS/cm,  25°C)  = 607
                           Density (g/cm³)  =   0.99773
                                Volume (L)  =   1.00396
-                        Viscosity (mPa s)  =   0.89339
+                        Viscosity (mPa s)  =   0.89453
                         Activity of water  =   0.999
                  Ionic strength (mol/kgw)  =   1.117e-02
                        Mass of water (kg)  =   1.000e+00
@@ -1614,11 +1615,11 @@ C(-4)         8.677e-04
    CH4             8.677e-04   8.699e-04    -3.062    -3.061     0.001     35.46
 C(4)          2.527e-02
    CO2             1.624e-02   1.627e-02    -1.789    -1.789     0.001     34.43
-   HCO3-           8.845e-03   7.967e-03    -2.053    -2.099    -0.045     24.66
+   HCO3-           8.845e-03   7.967e-03    -2.053    -2.099    -0.045     24.65
    CaHCO3+         1.725e-04   1.556e-04    -3.763    -3.808    -0.045      9.73
    (CO2)2          4.845e-06   4.858e-06    -5.315    -5.314     0.001     68.87
    CaCO3           1.056e-06   1.059e-06    -5.976    -5.975     0.001    -14.60
-   CO3-2           6.254e-07   4.116e-07    -6.204    -6.385    -0.182     -3.75
+   CO3-2           6.254e-07   4.116e-07    -6.204    -6.385    -0.182     -3.64
 Ca            2.501e-03
    Ca+2            2.328e-03   1.531e-03    -2.633    -2.815    -0.182    -17.91
    CaHCO3+         1.725e-04   1.556e-04    -3.763    -3.808    -0.045      9.73
@@ -1756,7 +1757,7 @@ Component         log P           P    phi     Initial       Final       Delta
 
 CH4(g)            -3.26   5.527e-04  1.000   2.657e-22   5.242e-04   5.242e-04
 CO2(g)            -1.49   3.208e-02  1.000   2.997e-02   3.042e-02   4.563e-04
-H2O(g)            -1.50   3.144e-02  0.999   2.977e-02   2.982e-02   4.336e-05
+H2O(g)            -1.50   3.144e-02  0.999   2.977e-02   2.982e-02   4.337e-05
 N2(g)             -4.45   3.524e-05  1.000   0.000e+00   3.342e-05   3.342e-05
 
 -----------------------------Solution composition------------------------------
@@ -1771,10 +1772,10 @@ N2(g)             -4.45   3.524e-05  1.000   0.000e+00   3.342e-05   3.342e-05
 
                                        pH  =   6.965      Charge balance
                                        pe  =  -3.529      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  25°C)  = 453
+      Specific Conductance (µS/cm,  25°C)  = 458
                           Density (g/cm³)  =   0.99734
                                Volume (L)  =   1.00308
-                        Viscosity (mPa s)  =   0.89255
+                        Viscosity (mPa s)  =   0.89303
                         Activity of water  =   1.000
                  Ionic strength (mol/kgw)  =   7.285e-03
                        Mass of water (kg)  =   1.000e+00
@@ -1782,7 +1783,7 @@ N2(g)             -4.45   3.524e-05  1.000   0.000e+00   3.342e-05   3.342e-05
                        Total CO2 (mol/kg)  =   6.089e-03
                          Temperature (°C)  =  25.00
                            Pressure (atm)  =  0.06
-                  Electrical balance (eq)  =  -1.217e-09
+                  Electrical balance (eq)  =  -1.216e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
                                Iterations  =  25
                                   Total H  = 1.110125e+02
@@ -1803,7 +1804,7 @@ C(4)          6.089e-03
    CO2             1.090e-03   1.091e-03    -2.963    -2.962     0.000     34.43
    CaHCO3+         1.050e-04   9.638e-05    -3.979    -4.016    -0.037      9.71
    CaCO3           5.482e-06   5.491e-06    -5.261    -5.260     0.001    -14.61
-   CO3-2           2.745e-06   1.938e-06    -5.562    -5.713    -0.151     -3.85
+   CO3-2           2.745e-06   1.938e-06    -5.562    -5.713    -0.151     -3.73
    (CO2)2          2.182e-08   2.186e-08    -7.661    -7.660     0.001     68.87
 Ca            2.502e-03
    Ca+2            2.391e-03   1.687e-03    -2.621    -2.773    -0.152    -17.98
@@ -1891,10 +1892,10 @@ N2(g)             -4.15   7.072e-05  1.000   0.000e+00   6.707e-05   6.707e-05
 
                                        pH  =   6.959      Charge balance
                                        pe  =  -3.560      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  25°C)  = 453
+      Specific Conductance (µS/cm,  25°C)  = 458
                           Density (g/cm³)  =   0.99734
                                Volume (L)  =   1.00308
-                        Viscosity (mPa s)  =   0.89255
+                        Viscosity (mPa s)  =   0.89304
                         Activity of water  =   1.000
                  Ionic strength (mol/kgw)  =   7.287e-03
                        Mass of water (kg)  =   1.000e+00
@@ -1904,7 +1905,7 @@ N2(g)             -4.15   7.072e-05  1.000   0.000e+00   6.707e-05   6.707e-05
                            Pressure (atm)  =  0.07
                   Electrical balance (eq)  =  -1.216e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  30
+                               Iterations  =  27
                                   Total H  = 1.110126e+02
                                   Total O  = 5.552099e+01
 
@@ -1923,7 +1924,7 @@ C(4)          6.108e-03
    CO2             1.106e-03   1.108e-03    -2.956    -2.956     0.000     34.43
    CaHCO3+         1.051e-04   9.643e-05    -3.979    -4.016    -0.037      9.71
    CaCO3           5.407e-06   5.416e-06    -5.267    -5.266     0.001    -14.61
-   CO3-2           2.707e-06   1.911e-06    -5.567    -5.719    -0.151     -3.85
+   CO3-2           2.707e-06   1.911e-06    -5.567    -5.719    -0.151     -3.73
    (CO2)2          2.248e-08   2.252e-08    -7.648    -7.647     0.001     68.87
 Ca            2.502e-03
    Ca+2            2.391e-03   1.687e-03    -2.621    -2.773    -0.152    -17.98
@@ -2011,10 +2012,10 @@ N2(g)             -3.97   1.063e-04  1.000   0.000e+00   1.008e-04   1.008e-04
 
                                        pH  =   6.953      Charge balance
                                        pe  =  -3.575      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  25°C)  = 453
+      Specific Conductance (µS/cm,  25°C)  = 459
                           Density (g/cm³)  =   0.99734
                                Volume (L)  =   1.00308
-                        Viscosity (mPa s)  =   0.89255
+                        Viscosity (mPa s)  =   0.89304
                         Activity of water  =   1.000
                  Ionic strength (mol/kgw)  =   7.290e-03
                        Mass of water (kg)  =   1.000e+00
@@ -2024,7 +2025,7 @@ N2(g)             -3.97   1.063e-04  1.000   0.000e+00   1.008e-04   1.008e-04
                            Pressure (atm)  =  0.07
                   Electrical balance (eq)  =  -1.216e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  29
+                               Iterations  =  28
                                   Total H  = 1.110127e+02
                                   Total O  = 5.552108e+01
 
@@ -2043,7 +2044,7 @@ C(4)          6.127e-03
    CO2             1.123e-03   1.124e-03    -2.950    -2.949     0.000     34.43
    CaHCO3+         1.051e-04   9.647e-05    -3.978    -4.016    -0.037      9.71
    CaCO3           5.334e-06   5.342e-06    -5.273    -5.272     0.001    -14.61
-   CO3-2           2.671e-06   1.885e-06    -5.573    -5.725    -0.151     -3.85
+   CO3-2           2.671e-06   1.885e-06    -5.573    -5.725    -0.151     -3.73
    (CO2)2          2.315e-08   2.319e-08    -7.635    -7.635     0.001     68.87
 Ca            2.502e-03
    Ca+2            2.391e-03   1.687e-03    -2.621    -2.773    -0.152    -17.98
@@ -2131,10 +2132,10 @@ N2(g)             -3.85   1.418e-04  1.000   0.000e+00   1.345e-04   1.345e-04
 
                                        pH  =   6.947      Charge balance
                                        pe  =  -3.584      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  25°C)  = 453
+      Specific Conductance (µS/cm,  25°C)  = 459
                           Density (g/cm³)  =   0.99734
                                Volume (L)  =   1.00308
-                        Viscosity (mPa s)  =   0.89255
+                        Viscosity (mPa s)  =   0.89304
                         Activity of water  =   1.000
                  Ionic strength (mol/kgw)  =   7.293e-03
                        Mass of water (kg)  =   1.000e+00
@@ -2144,7 +2145,7 @@ N2(g)             -3.85   1.418e-04  1.000   0.000e+00   1.345e-04   1.345e-04
                            Pressure (atm)  =  0.07
                   Electrical balance (eq)  =  -1.216e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  30
+                               Iterations  =  29
                                   Total H  = 1.110128e+02
                                   Total O  = 5.552117e+01
 
@@ -2163,7 +2164,7 @@ C(4)          6.145e-03
    CO2             1.139e-03   1.140e-03    -2.943    -2.943     0.000     34.43
    CaHCO3+         1.052e-04   9.652e-05    -3.978    -4.015    -0.037      9.71
    CaCO3           5.262e-06   5.271e-06    -5.279    -5.278     0.001    -14.61
-   CO3-2           2.636e-06   1.860e-06    -5.579    -5.730    -0.151     -3.85
+   CO3-2           2.636e-06   1.860e-06    -5.579    -5.730    -0.151     -3.73
    (CO2)2          2.383e-08   2.387e-08    -7.623    -7.622     0.001     68.87
 Ca            2.502e-03
    Ca+2            2.391e-03   1.687e-03    -2.621    -2.773    -0.152    -17.98
@@ -2251,10 +2252,10 @@ N2(g)             -3.55   2.843e-04  1.000   0.000e+00   2.696e-04   2.696e-04
 
                                        pH  =   6.923      Charge balance
                                        pe  =  -3.595      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  25°C)  = 454
+      Specific Conductance (µS/cm,  25°C)  = 459
                           Density (g/cm³)  =   0.99734
                                Volume (L)  =   1.00309
-                        Viscosity (mPa s)  =   0.89255
+                        Viscosity (mPa s)  =   0.89304
                         Activity of water  =   1.000
                  Ionic strength (mol/kgw)  =   7.302e-03
                        Mass of water (kg)  =   1.000e+00
@@ -2283,7 +2284,7 @@ C(4)          6.221e-03
    CO2             1.204e-03   1.206e-03    -2.919    -2.919     0.000     34.43
    CaHCO3+         1.054e-04   9.670e-05    -3.977    -4.015    -0.037      9.71
    CaCO3           4.996e-06   5.005e-06    -5.301    -5.301     0.001    -14.61
-   CO3-2           2.503e-06   1.767e-06    -5.601    -5.753    -0.151     -3.85
+   CO3-2           2.503e-06   1.767e-06    -5.601    -5.753    -0.151     -3.73
    (CO2)2          2.664e-08   2.668e-08    -7.574    -7.574     0.001     68.87
 Ca            2.502e-03
    Ca+2            2.391e-03   1.686e-03    -2.621    -2.773    -0.152    -17.98
@@ -2371,10 +2372,10 @@ N2(g)             -3.24   5.691e-04  1.000   0.000e+00   5.397e-04   5.397e-04
 
                                        pH  =   6.880      Charge balance
                                        pe  =  -3.584      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  25°C)  = 455
+      Specific Conductance (µS/cm,  25°C)  = 460
                           Density (g/cm³)  =   0.99734
                                Volume (L)  =   1.00310
-                        Viscosity (mPa s)  =   0.89256
+                        Viscosity (mPa s)  =   0.89305
                         Activity of water  =   1.000
                  Ionic strength (mol/kgw)  =   7.322e-03
                        Mass of water (kg)  =   1.000e+00
@@ -2384,7 +2385,7 @@ N2(g)             -3.24   5.691e-04  1.000   0.000e+00   5.397e-04   5.397e-04
                            Pressure (atm)  =  0.08
                   Electrical balance (eq)  =  -1.216e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  26
+                               Iterations  =  28
                                   Total H  = 1.110141e+02
                                   Total O  = 5.552222e+01
 
@@ -2403,7 +2404,7 @@ C(4)          6.371e-03
    CO2             1.335e-03   1.336e-03    -2.875    -2.874     0.000     34.43
    CaHCO3+         1.058e-04   9.705e-05    -3.976    -4.013    -0.037      9.71
    CaCO3           4.542e-06   4.550e-06    -5.343    -5.342     0.001    -14.61
-   CO3-2           2.278e-06   1.607e-06    -5.642    -5.794    -0.152     -3.85
+   CO3-2           2.278e-06   1.607e-06    -5.642    -5.794    -0.152     -3.73
    (CO2)2          3.273e-08   3.278e-08    -7.485    -7.484     0.001     68.87
 Ca            2.502e-03
    Ca+2            2.391e-03   1.686e-03    -2.621    -2.773    -0.152    -17.98
@@ -2491,10 +2492,10 @@ N2(g)             -2.94   1.137e-03  1.000   0.000e+00   1.079e-03   1.079e-03
 
                                        pH  =   6.806      Charge balance
                                        pe  =  -3.538      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  25°C)  = 456
+      Specific Conductance (µS/cm,  25°C)  = 461
                           Density (g/cm³)  =   0.99735
                                Volume (L)  =   1.00312
-                        Viscosity (mPa s)  =   0.89257
+                        Viscosity (mPa s)  =   0.89306
                         Activity of water  =   1.000
                  Ionic strength (mol/kgw)  =   7.363e-03
                        Mass of water (kg)  =   1.000e+00
@@ -2502,9 +2503,9 @@ N2(g)             -2.94   1.137e-03  1.000   0.000e+00   1.079e-03   1.079e-03
                        Total CO2 (mol/kg)  =   6.674e-03
                          Temperature (°C)  =  25.00
                            Pressure (atm)  =  0.10
-                  Electrical balance (eq)  =  -1.217e-09
+                  Electrical balance (eq)  =  -1.216e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  26
+                               Iterations  =  27
                                   Total H  = 1.110159e+02
                                   Total O  = 5.552363e+01
 
@@ -2523,7 +2524,7 @@ C(4)          6.674e-03
    CO2             1.596e-03   1.598e-03    -2.797    -2.797     0.000     34.43
    CaHCO3+         1.066e-04   9.777e-05    -3.972    -4.010    -0.037      9.71
    CaCO3           3.860e-06   3.866e-06    -5.413    -5.413     0.001    -14.61
-   CO3-2           1.939e-06   1.366e-06    -5.712    -5.864    -0.152     -3.85
+   CO3-2           1.939e-06   1.366e-06    -5.712    -5.864    -0.152     -3.73
    (CO2)2          4.678e-08   4.685e-08    -7.330    -7.329     0.001     68.87
 Ca            2.502e-03
    Ca+2            2.391e-03   1.684e-03    -2.621    -2.774    -0.152    -17.98
@@ -2611,10 +2612,10 @@ N2(g)             -2.64   2.269e-03  1.000   0.000e+00   2.152e-03   2.152e-03
 
                                        pH  =   6.692      Charge balance
                                        pe  =  -3.445      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  25°C)  = 460
+      Specific Conductance (µS/cm,  25°C)  = 465
                           Density (g/cm³)  =   0.99736
                                Volume (L)  =   1.00317
-                        Viscosity (mPa s)  =   0.89259
+                        Viscosity (mPa s)  =   0.89310
                         Activity of water  =   1.000
                  Ionic strength (mol/kgw)  =   7.454e-03
                        Mass of water (kg)  =   1.000e+00
@@ -2643,7 +2644,7 @@ C(4)          7.290e-03
    CO2             2.117e-03   2.120e-03    -2.674    -2.674     0.000     34.43
    CaHCO3+         1.083e-04   9.933e-05    -3.965    -4.003    -0.038      9.71
    CaCO3           3.009e-06   3.015e-06    -5.522    -5.521     0.001    -14.61
-   CO3-2           1.518e-06   1.068e-06    -5.819    -5.971    -0.153     -3.85
+   CO3-2           1.518e-06   1.068e-06    -5.819    -5.971    -0.153     -3.73
    (CO2)2          8.234e-08   8.249e-08    -7.084    -7.084     0.001     68.87
 Ca            2.502e-03
    Ca+2            2.390e-03   1.680e-03    -2.622    -2.775    -0.153    -17.97
@@ -2731,10 +2732,10 @@ N2(g)             -2.36   4.408e-03  1.000   0.000e+00   4.182e-03   4.182e-03
 
                                        pH  =   6.541      Charge balance
                                        pe  =  -3.311      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  25°C)  = 468
+      Specific Conductance (µS/cm,  25°C)  = 473
                           Density (g/cm³)  =   0.99738
                                Volume (L)  =   1.00326
-                        Viscosity (mPa s)  =   0.89263
+                        Viscosity (mPa s)  =   0.89318
                         Activity of water  =   1.000
                  Ionic strength (mol/kgw)  =   7.655e-03
                        Mass of water (kg)  =   1.000e+00
@@ -2744,7 +2745,7 @@ N2(g)             -2.36   4.408e-03  1.000   0.000e+00   4.182e-03   4.182e-03
                            Pressure (atm)  =  0.20
                   Electrical balance (eq)  =  -1.217e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  28
+                               Iterations  =  31
                                   Total H  = 1.110264e+02
                                   Total O  = 5.553190e+01
 
@@ -2763,7 +2764,7 @@ C(4)          8.490e-03
    CO2             3.110e-03   3.114e-03    -2.507    -2.507     0.001     34.43
    CaHCO3+         1.121e-04   1.027e-04    -3.950    -3.988    -0.038      9.71
    CaCO3           2.202e-06   2.206e-06    -5.657    -5.656     0.001    -14.60
-   CO3-2           1.121e-06   7.856e-07    -5.950    -6.105    -0.155     -3.84
+   CO3-2           1.121e-06   7.856e-07    -5.950    -6.105    -0.155     -3.72
    (CO2)2          1.777e-07   1.780e-07    -6.750    -6.750     0.001     68.87
 Ca            2.501e-03
    Ca+2            2.387e-03   1.671e-03    -2.622    -2.777    -0.155    -17.97
@@ -2851,10 +2852,10 @@ N2(g)             -2.06   8.752e-03  1.000   0.000e+00   8.307e-03   8.307e-03
 
                                        pH  =   6.361      Charge balance
                                        pe  =  -3.140      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  25°C)  = 488
+      Specific Conductance (µS/cm,  25°C)  = 491
                           Density (g/cm³)  =   0.99743
                                Volume (L)  =   1.00344
-                        Viscosity (mPa s)  =   0.89274
+                        Viscosity (mPa s)  =   0.89336
                         Activity of water  =   1.000
                  Ionic strength (mol/kgw)  =   8.132e-03
                        Mass of water (kg)  =   1.000e+00
@@ -2862,9 +2863,9 @@ N2(g)             -2.06   8.752e-03  1.000   0.000e+00   8.307e-03   8.307e-03
                        Total CO2 (mol/kg)  =   1.101e-02
                          Temperature (°C)  =  25.00
                            Pressure (atm)  =  0.33
-                  Electrical balance (eq)  =  -1.216e-09
+                  Electrical balance (eq)  =  -1.217e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  29
+                               Iterations  =  32
                                   Total H  = 1.110406e+02
                                   Total O  = 5.554310e+01
 
@@ -2883,7 +2884,7 @@ C(4)          1.101e-02
    CO2             5.139e-03   5.146e-03    -2.289    -2.289     0.001     34.43
    CaHCO3+         1.209e-04   1.105e-04    -3.918    -3.957    -0.039      9.72
    CaCO3           1.562e-06   1.565e-06    -5.806    -5.805     0.001    -14.60
-   CO3-2           8.135e-07   5.646e-07    -6.090    -6.248    -0.159     -3.83
+   CO3-2           8.135e-07   5.646e-07    -6.090    -6.248    -0.159     -3.71
    (CO2)2          4.851e-07   4.860e-07    -6.314    -6.313     0.001     68.87
 Ca            2.501e-03
    Ca+2            2.379e-03   1.650e-03    -2.624    -2.783    -0.159    -17.96
@@ -2974,7 +2975,7 @@ N2(g)             -1.76   1.738e-02  1.000   0.000e+00   1.651e-02   1.651e-02
       Specific Conductance (µS/cm,  25°C)  = 531
                           Density (g/cm³)  =   0.99754
                                Volume (L)  =   1.00381
-                        Viscosity (mPa s)  =   0.89296
+                        Viscosity (mPa s)  =   0.89376
                         Activity of water  =   1.000
                  Ionic strength (mol/kgw)  =   9.175e-03
                        Mass of water (kg)  =   1.000e+00
@@ -2984,7 +2985,7 @@ N2(g)             -1.76   1.738e-02  1.000   0.000e+00   1.651e-02   1.651e-02
                            Pressure (atm)  =  0.60
                   Electrical balance (eq)  =  -1.217e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  31
+                               Iterations  =  33
                                   Total H  = 1.110692e+02
                                   Total O  = 5.556560e+01
 
@@ -3004,7 +3005,7 @@ C(4)          1.614e-02
    CaHCO3+         1.393e-04   1.268e-04    -3.856    -3.897    -0.041      9.72
    (CO2)2          1.548e-06   1.551e-06    -5.810    -5.809     0.001     68.87
    CaCO3           1.183e-06   1.185e-06    -5.927    -5.926     0.001    -14.60
-   CO3-2           6.455e-07   4.394e-07    -6.190    -6.357    -0.167     -3.80
+   CO3-2           6.455e-07   4.394e-07    -6.190    -6.357    -0.167     -3.69
 Ca            2.501e-03
    Ca+2            2.360e-03   1.605e-03    -2.627    -2.794    -0.167    -17.94
    CaHCO3+         1.393e-04   1.268e-04    -3.856    -3.897    -0.041      9.72
@@ -3091,10 +3092,10 @@ N2(g)             -1.46   3.459e-02  1.001   0.000e+00   3.292e-02   3.292e-02
 
                                        pH  =   6.021      Charge balance
                                        pe  =  -2.810      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  25°C)  = 616
+      Specific Conductance (µS/cm,  25°C)  = 610
                           Density (g/cm³)  =   0.99775
                                Volume (L)  =   1.00453
-                        Viscosity (mPa s)  =   0.89341
+                        Viscosity (mPa s)  =   0.89456
                         Activity of water  =   0.999
                  Ionic strength (mol/kgw)  =   1.126e-02
                        Mass of water (kg)  =   1.001e+00
@@ -3102,9 +3103,9 @@ N2(g)             -1.46   3.459e-02  1.001   0.000e+00   3.292e-02   3.292e-02
                        Total CO2 (mol/kg)  =   2.632e-02
                          Temperature (°C)  =  25.00
                            Pressure (atm)  =  1.13
-                  Electrical balance (eq)  =  -1.204e-09
+                  Electrical balance (eq)  =  -1.206e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  32
+                               Iterations  =  35
                                   Total H  = 1.111264e+02
                                   Total O  = 5.561047e+01
 
@@ -3120,11 +3121,11 @@ C(-4)         8.642e-04
    CH4             8.642e-04   8.664e-04    -3.063    -3.062     0.001     35.46
 C(4)          2.632e-02
    CO2             1.720e-02   1.723e-02    -1.764    -1.764     0.001     34.43
-   HCO3-           8.933e-03   8.044e-03    -2.049    -2.095    -0.046     24.66
+   HCO3-           8.933e-03   8.044e-03    -2.049    -2.095    -0.046     24.65
    CaHCO3+         1.738e-04   1.567e-04    -3.760    -3.805    -0.045      9.73
    (CO2)2          5.435e-06   5.449e-06    -5.265    -5.264     0.001     68.87
    CaCO3           1.014e-06   1.016e-06    -5.994    -5.993     0.001    -14.60
-   CO3-2           6.027e-07   3.962e-07    -6.220    -6.402    -0.182     -3.75
+   CO3-2           6.027e-07   3.962e-07    -6.220    -6.402    -0.182     -3.64
 Ca            2.500e-03
    Ca+2            2.325e-03   1.527e-03    -2.634    -2.816    -0.182    -17.91
    CaHCO3+         1.738e-04   1.567e-04    -3.760    -3.805    -0.045      9.73
diff --git a/ex7.sel b/ex7.sel
index 3e87649e..bb927faa 100644
--- a/ex7.sel
+++ b/ex7.sel
@@ -14,13 +14,13 @@
            2	       react	  5.0000e-01	     -0.3277	     -0.2513	     -1.4759	     -7.4210	  1.1000e+00	  5.1044e-01	  1.1308e+01	  2.1949e-01	  2.6076e-01	  1.5502e-02	  0.0000e+00	
            2	       react	  1.0000e+00	     -0.3204	     -0.2586	     -1.4585	     -7.4178	  1.1000e+00	  1.0429e+00	  2.3104e+01	  4.5605e-01	  5.2387e-01	  3.2966e-02	  0.0000e+00	
            3	       i_gas	         -99	     -1.5001	    -21.5524	   -999.9990	   -999.9990	  0.0000e+00	  0.0000e+00	  0.0000e+00	  0.0000e+00	  0.0000e+00	  0.0000e+00	  0.0000e+00	
-           3	       react	  1.0000e-03	     -1.4939	     -3.2574	     -4.4528	     -9.5993	  6.4109e-02	  6.0800e-02	  2.3190e+01	  3.0424e-02	  5.2421e-04	  3.3422e-05	  0.0000e+00	
-           3	       react	  2.0000e-03	     -1.4874	     -2.9563	     -4.1503	     -9.3376	  6.5180e-02	  6.1814e-02	  2.3190e+01	  3.0880e-02	  1.0486e-03	  6.7072e-05	  0.0000e+00	
+           3	       react	  1.0000e-03	     -1.4939	     -3.2574	     -4.4528	     -9.5993	  6.4110e-02	  6.0800e-02	  2.3190e+01	  3.0424e-02	  5.2421e-04	  3.3422e-05	  0.0000e+00	
+           3	       react	  2.0000e-03	     -1.4874	     -2.9563	     -4.1503	     -9.3376	  6.5179e-02	  6.1814e-02	  2.3190e+01	  3.0880e-02	  1.0486e-03	  6.7072e-05	  0.0000e+00	
            3	       react	  3.0000e-03	     -1.4811	     -2.7802	     -3.9735	     -9.1855	  6.6249e-02	  6.2828e-02	  2.3190e+01	  3.1336e-02	  1.5730e-03	  1.0078e-04	  0.0000e+00	
            3	       react	  4.0000e-03	     -1.4748	     -2.6552	     -3.8480	     -9.0783	  6.7318e-02	  6.3843e-02	  2.3190e+01	  3.1792e-02	  2.0975e-03	  1.3452e-04	  0.0000e+00	
            3	       react	  8.0000e-03	     -1.4506	     -2.3542	     -3.5461	     -8.8235	  7.1596e-02	  6.7900e-02	  2.3190e+01	  3.3615e-02	  4.1954e-03	  2.6960e-04	  0.0000e+00	
            3	       react	  1.6000e-02	     -1.4059	     -2.0531	     -3.2447	     -8.5767	  8.0152e-02	  7.6015e-02	  2.3190e+01	  3.7262e-02	  8.3911e-03	  5.3973e-04	  0.0000e+00	
-           3	       react	  3.2000e-02	     -1.3283	     -1.7522	     -2.9439	     -8.3425	  9.7257e-02	  9.2242e-02	  2.3190e+01	  4.4554e-02	  1.6782e-02	  1.0788e-03	  0.0000e+00	
+           3	       react	  3.2000e-02	     -1.3283	     -1.7522	     -2.9439	     -8.3425	  9.7259e-02	  9.2242e-02	  2.3190e+01	  4.4554e-02	  1.6782e-02	  1.0788e-03	  0.0000e+00	
            3	       react	  6.4000e-02	     -1.2055	     -1.4513	     -2.6441	     -8.1258	  1.3145e-01	  1.2468e-01	  2.3190e+01	  5.9133e-02	  3.3559e-02	  2.1518e-03	  0.0000e+00	
            3	       react	  1.2500e-01	     -1.0385	     -1.1608	     -2.3556	     -7.9353	  1.9656e-01	  1.8648e-01	  2.3190e+01	  8.6909e-02	  6.5530e-02	  4.1820e-03	  0.0000e+00	
            3	       react	  2.5000e-01	     -0.8204	     -0.8602	     -2.0577	     -7.7555	  3.2979e-01	  3.1300e-01	  2.3190e+01	  1.4379e-01	  1.3102e-01	  8.3071e-03	  0.0000e+00	
diff --git a/ex8.out b/ex8.out
index 35e0b3f0..3ab92227 100644
--- a/ex8.out
+++ b/ex8.out
@@ -13,6 +13,7 @@ Reading data base.
 	EXCHANGE_SPECIES
 	SURFACE_MASTER_SPECIES
 	SURFACE_SPECIES
+	CALCULATE_VALUES
 	RATES
 	END
 ------------------------------------
@@ -89,7 +90,7 @@ WARNING: USER_PUNCH: Headings count does not match number of calls to PUNCH.
 
                                        pH  =   8.000    
                                        pe  =   4.000    
-      Specific Conductance (µS/cm,  25°C)  = 9863
+      Specific Conductance (µS/cm,  25°C)  = 9916
                           Density (g/cm³)  =   1.00265
                                Volume (L)  =   1.00583
                         Viscosity (mPa s)  =   0.89481
@@ -98,7 +99,7 @@ WARNING: USER_PUNCH: Headings count does not match number of calls to PUNCH.
                        Mass of water (kg)  =   1.000e+00
                  Total alkalinity (eq/kg)  =   1.326e-06
                          Temperature (°C)  =  25.00
-                  Electrical balance (eq)  =   6.946e-16
+                  Electrical balance (eq)  =   6.944e-16
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
                                Iterations  =   9
                                   Total H  = 1.110124e+02
@@ -184,7 +185,7 @@ Initial solution 2.
 
                                        pH  =   8.000    
                                        pe  =   4.000    
-      Specific Conductance (µS/cm,  25°C)  = 9862
+      Specific Conductance (µS/cm,  25°C)  = 9913
                           Density (g/cm³)  =   1.00266
                                Volume (L)  =   1.00583
                         Viscosity (mPa s)  =   0.89480
@@ -193,7 +194,7 @@ Initial solution 2.
                        Mass of water (kg)  =   1.000e+00
                  Total alkalinity (eq/kg)  =   1.447e-05
                          Temperature (°C)  =  25.00
-                  Electrical balance (eq)  =   7.169e-16
+                  Electrical balance (eq)  =   7.200e-16
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
                                Iterations  =   9
                                   Total H  = 1.110124e+02
@@ -345,7 +346,7 @@ Hfo_w
 
                                        pH  =   5.000      Charge balance
                                        pe  =  15.095      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  25°C)  = 9862
+      Specific Conductance (µS/cm,  25°C)  = 9915
                           Density (g/cm³)  =   1.00265
                                Volume (L)  =   1.00583
                         Viscosity (mPa s)  =   0.89480
@@ -356,7 +357,7 @@ Hfo_w
                          Temperature (°C)  =  25.00
                   Electrical balance (eq)  =  -1.123e-04
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.06
-                               Iterations  =  17
+                               Iterations  =  16
                                   Total H  = 1.110122e+02
                                   Total O  = 5.580609e+01
 
@@ -371,7 +372,7 @@ Hfo_w
 H(0)          0.000e+00
    H2              0.000e+00   0.000e+00   -43.349   -43.339     0.010     28.61
 N(-3)         0.000e+00
-   NH4+            0.000e+00   0.000e+00   -52.670   -52.798    -0.128     18.17
+   NH4+            0.000e+00   0.000e+00   -52.670   -52.798    -0.128     18.15
    NH3             0.000e+00   0.000e+00   -57.052   -57.042     0.010     24.42
 N(0)          1.543e-06
    N2              7.715e-07   7.895e-07    -6.113    -6.103     0.010     29.29
@@ -483,7 +484,7 @@ Hfo_w
 
                                        pH  =   5.250      Charge balance
                                        pe  =  14.809      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  25°C)  = 9861
+      Specific Conductance (µS/cm,  25°C)  = 9914
                           Density (g/cm³)  =   1.00265
                                Volume (L)  =   1.00583
                         Viscosity (mPa s)  =   0.89480
@@ -509,7 +510,7 @@ Hfo_w
 H(0)          0.000e+00
    H2              0.000e+00   0.000e+00   -43.278   -43.268     0.010     28.61
 N(-3)         0.000e+00
-   NH4+            0.000e+00   0.000e+00   -52.884   -53.012    -0.128     18.17
+   NH4+            0.000e+00   0.000e+00   -52.884   -53.012    -0.128     18.15
    NH3             0.000e+00   0.000e+00   -57.017   -57.007     0.010     24.42
 N(0)          1.111e-06
    N2              5.553e-07   5.682e-07    -6.255    -6.246     0.010     29.29
@@ -621,7 +622,7 @@ Hfo_w
 
                                        pH  =   5.500      Charge balance
                                        pe  =  14.523      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  25°C)  = 9861
+      Specific Conductance (µS/cm,  25°C)  = 9914
                           Density (g/cm³)  =   1.00265
                                Volume (L)  =   1.00583
                         Viscosity (mPa s)  =   0.89480
@@ -632,7 +633,7 @@ Hfo_w
                          Temperature (°C)  =  25.00
                   Electrical balance (eq)  =  -8.214e-05
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.04
-                               Iterations  =  14
+                               Iterations  =  15
                                   Total H  = 1.110123e+02
                                   Total O  = 5.580613e+01
 
@@ -647,7 +648,7 @@ Hfo_w
 H(0)          0.000e+00
    H2              0.000e+00   0.000e+00   -43.206   -43.196     0.010     28.61
 N(-3)         0.000e+00
-   NH4+            0.000e+00   0.000e+00   -53.099   -53.227    -0.128     18.17
+   NH4+            0.000e+00   0.000e+00   -53.099   -53.227    -0.128     18.15
    NH3             0.000e+00   0.000e+00   -56.981   -56.971     0.010     24.42
 N(0)          7.992e-07
    N2              3.996e-07   4.089e-07    -6.398    -6.388     0.010     29.29
@@ -759,7 +760,7 @@ Hfo_w
 
                                        pH  =   5.750      Charge balance
                                        pe  =  14.237      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  25°C)  = 9861
+      Specific Conductance (µS/cm,  25°C)  = 9914
                           Density (g/cm³)  =   1.00265
                                Volume (L)  =   1.00583
                         Viscosity (mPa s)  =   0.89480
@@ -785,7 +786,7 @@ Hfo_w
 H(0)          0.000e+00
    H2              0.000e+00   0.000e+00   -43.135   -43.125     0.010     28.61
 N(-3)         0.000e+00
-   NH4+            0.000e+00   0.000e+00   -53.313   -53.441    -0.128     18.17
+   NH4+            0.000e+00   0.000e+00   -53.313   -53.441    -0.128     18.15
    NH3             0.000e+00   0.000e+00   -56.945   -56.935     0.010     24.42
 N(0)          5.752e-07
    N2              2.876e-07   2.943e-07    -6.541    -6.531     0.010     29.29
@@ -897,7 +898,7 @@ Hfo_w
 
                                        pH  =   6.000      Charge balance
                                        pe  =  13.952      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  25°C)  = 9861
+      Specific Conductance (µS/cm,  25°C)  = 9914
                           Density (g/cm³)  =   1.00265
                                Volume (L)  =   1.00583
                         Viscosity (mPa s)  =   0.89480
@@ -908,7 +909,7 @@ Hfo_w
                          Temperature (°C)  =  25.00
                   Electrical balance (eq)  =  -5.700e-05
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.03
-                               Iterations  =  14
+                               Iterations  =  15
                                   Total H  = 1.110123e+02
                                   Total O  = 5.580616e+01
 
@@ -923,7 +924,7 @@ Hfo_w
 H(0)          0.000e+00
    H2              0.000e+00   0.000e+00   -43.063   -43.053     0.010     28.61
 N(-3)         0.000e+00
-   NH4+            0.000e+00   0.000e+00   -53.527   -53.655    -0.128     18.17
+   NH4+            0.000e+00   0.000e+00   -53.527   -53.655    -0.128     18.15
    NH3             0.000e+00   0.000e+00   -56.909   -56.899     0.010     24.42
 N(0)          4.140e-07
    N2              2.070e-07   2.118e-07    -6.684    -6.674     0.010     29.29
@@ -1035,7 +1036,7 @@ Hfo_w
 
                                        pH  =   6.250      Charge balance
                                        pe  =  13.666      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  25°C)  = 9862
+      Specific Conductance (µS/cm,  25°C)  = 9914
                           Density (g/cm³)  =   1.00265
                                Volume (L)  =   1.00583
                         Viscosity (mPa s)  =   0.89480
@@ -1061,7 +1062,7 @@ Hfo_w
 H(0)          0.000e+00
    H2              0.000e+00   0.000e+00   -42.992   -42.982     0.010     28.61
 N(-3)         0.000e+00
-   NH4+            0.000e+00   0.000e+00   -53.741   -53.869    -0.128     18.17
+   NH4+            0.000e+00   0.000e+00   -53.741   -53.869    -0.128     18.15
    NH3             0.000e+00   0.000e+00   -56.874   -56.864     0.010     24.42
 N(0)          2.979e-07
    N2              1.490e-07   1.524e-07    -6.827    -6.817     0.010     29.29
@@ -1173,7 +1174,7 @@ Hfo_w
 
                                        pH  =   6.500      Charge balance
                                        pe  =  13.380      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  25°C)  = 9862
+      Specific Conductance (µS/cm,  25°C)  = 9914
                           Density (g/cm³)  =   1.00265
                                Volume (L)  =   1.00583
                         Viscosity (mPa s)  =   0.89480
@@ -1199,7 +1200,7 @@ Hfo_w
 H(0)          0.000e+00
    H2              0.000e+00   0.000e+00   -42.921   -42.911     0.010     28.61
 N(-3)         0.000e+00
-   NH4+            0.000e+00   0.000e+00   -53.956   -54.084    -0.128     18.17
+   NH4+            0.000e+00   0.000e+00   -53.956   -54.084    -0.128     18.15
    NH3             0.000e+00   0.000e+00   -56.838   -56.828     0.010     24.42
 N(0)          2.144e-07
    N2              1.072e-07   1.097e-07    -6.970    -6.960     0.010     29.29
@@ -1311,7 +1312,7 @@ Hfo_w
 
                                        pH  =   6.750      Charge balance
                                        pe  =  13.095      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  25°C)  = 9862
+      Specific Conductance (µS/cm,  25°C)  = 9914
                           Density (g/cm³)  =   1.00265
                                Volume (L)  =   1.00583
                         Viscosity (mPa s)  =   0.89480
@@ -1337,7 +1338,7 @@ Hfo_w
 H(0)          0.000e+00
    H2              0.000e+00   0.000e+00   -42.849   -42.839     0.010     28.61
 N(-3)         0.000e+00
-   NH4+            0.000e+00   0.000e+00   -54.170   -54.298    -0.128     18.17
+   NH4+            0.000e+00   0.000e+00   -54.170   -54.298    -0.128     18.15
    NH3             0.000e+00   0.000e+00   -56.802   -56.792     0.010     24.42
 N(0)          1.543e-07
    N2              7.715e-08   7.895e-08    -7.113    -7.103     0.010     29.29
@@ -1449,7 +1450,7 @@ Hfo_w
 
                                        pH  =   7.000      Charge balance
                                        pe  =  12.809      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  25°C)  = 9862
+      Specific Conductance (µS/cm,  25°C)  = 9915
                           Density (g/cm³)  =   1.00265
                                Volume (L)  =   1.00583
                         Viscosity (mPa s)  =   0.89480
@@ -1475,7 +1476,7 @@ Hfo_w
 H(0)          0.000e+00
    H2              0.000e+00   0.000e+00   -42.778   -42.768     0.010     28.61
 N(-3)         0.000e+00
-   NH4+            0.000e+00   0.000e+00   -54.384   -54.512    -0.128     18.17
+   NH4+            0.000e+00   0.000e+00   -54.384   -54.512    -0.128     18.15
    NH3             0.000e+00   0.000e+00   -56.767   -56.757     0.010     24.42
 N(0)          1.111e-07
    N2              5.553e-08   5.682e-08    -7.256    -7.246     0.010     29.29
@@ -1587,7 +1588,7 @@ Hfo_w
 
                                        pH  =   7.250      Charge balance
                                        pe  =  12.523      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  25°C)  = 9863
+      Specific Conductance (µS/cm,  25°C)  = 9915
                           Density (g/cm³)  =   1.00265
                                Volume (L)  =   1.00583
                         Viscosity (mPa s)  =   0.89480
@@ -1613,7 +1614,7 @@ Hfo_w
 H(0)          0.000e+00
    H2              0.000e+00   0.000e+00   -42.706   -42.696     0.010     28.61
 N(-3)         0.000e+00
-   NH4+            0.000e+00   0.000e+00   -54.599   -54.727    -0.128     18.17
+   NH4+            0.000e+00   0.000e+00   -54.599   -54.727    -0.128     18.15
    NH3             0.000e+00   0.000e+00   -56.731   -56.721     0.010     24.42
 N(0)          7.992e-08
    N2              3.996e-08   4.089e-08    -7.398    -7.388     0.010     29.29
@@ -1725,7 +1726,7 @@ Hfo_w
 
                                        pH  =   7.500      Charge balance
                                        pe  =  12.237      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  25°C)  = 9863
+      Specific Conductance (µS/cm,  25°C)  = 9915
                           Density (g/cm³)  =   1.00265
                                Volume (L)  =   1.00583
                         Viscosity (mPa s)  =   0.89481
@@ -1751,7 +1752,7 @@ Hfo_w
 H(0)          0.000e+00
    H2              0.000e+00   0.000e+00   -42.635   -42.625     0.010     28.61
 N(-3)         0.000e+00
-   NH4+            0.000e+00   0.000e+00   -54.813   -54.941    -0.128     18.17
+   NH4+            0.000e+00   0.000e+00   -54.813   -54.941    -0.128     18.15
    NH3             0.000e+00   0.000e+00   -56.695   -56.685     0.010     24.42
 N(0)          5.752e-08
    N2              2.876e-08   2.943e-08    -7.541    -7.531     0.010     29.29
@@ -1863,7 +1864,7 @@ Hfo_w
 
                                        pH  =   7.750      Charge balance
                                        pe  =  11.952      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  25°C)  = 9863
+      Specific Conductance (µS/cm,  25°C)  = 9915
                           Density (g/cm³)  =   1.00265
                                Volume (L)  =   1.00583
                         Viscosity (mPa s)  =   0.89481
@@ -1889,7 +1890,7 @@ Hfo_w
 H(0)          0.000e+00
    H2              0.000e+00   0.000e+00   -42.563   -42.553     0.010     28.61
 N(-3)         0.000e+00
-   NH4+            0.000e+00   0.000e+00   -55.027   -55.155    -0.128     18.17
+   NH4+            0.000e+00   0.000e+00   -55.027   -55.155    -0.128     18.15
    NH3             0.000e+00   0.000e+00   -56.659   -56.649     0.010     24.42
 N(0)          4.139e-08
    N2              2.070e-08   2.118e-08    -7.684    -7.674     0.010     29.29
@@ -2001,7 +2002,7 @@ Hfo_w
 
                                        pH  =   8.000      Charge balance
                                        pe  =  11.666      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  25°C)  = 9863
+      Specific Conductance (µS/cm,  25°C)  = 9916
                           Density (g/cm³)  =   1.00265
                                Volume (L)  =   1.00583
                         Viscosity (mPa s)  =   0.89481
@@ -2012,7 +2013,7 @@ Hfo_w
                          Temperature (°C)  =  25.00
                   Electrical balance (eq)  =  -1.787e-08
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  14
+                               Iterations  =  15
                                   Total H  = 1.110124e+02
                                   Total O  = 5.580622e+01
 
@@ -2027,7 +2028,7 @@ Hfo_w
 H(0)          0.000e+00
    H2              0.000e+00   0.000e+00   -42.492   -42.482     0.010     28.61
 N(-3)         0.000e+00
-   NH4+            0.000e+00   0.000e+00   -55.241   -55.369    -0.128     18.17
+   NH4+            0.000e+00   0.000e+00   -55.241   -55.369    -0.128     18.15
    NH3             0.000e+00   0.000e+00   -56.624   -56.614     0.010     24.42
 N(0)          2.979e-08
    N2              1.490e-08   1.524e-08    -7.827    -7.817     0.010     29.29
@@ -2173,7 +2174,7 @@ Hfo_w
 
                                        pH  =   5.000      Charge balance
                                        pe  =  15.095      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  25°C)  = 9861
+      Specific Conductance (µS/cm,  25°C)  = 9912
                           Density (g/cm³)  =   1.00265
                                Volume (L)  =   1.00583
                         Viscosity (mPa s)  =   0.89479
@@ -2199,10 +2200,10 @@ Hfo_w
 H(0)          0.000e+00
    H2              0.000e+00   0.000e+00   -43.349   -43.339     0.010     28.61
 N(-3)         0.000e+00
-   NH4+            0.000e+00   0.000e+00   -52.670   -52.798    -0.128     18.17
+   NH4+            0.000e+00   0.000e+00   -52.670   -52.798    -0.128     18.15
    NH3             0.000e+00   0.000e+00   -57.052   -57.042     0.010     24.42
 N(0)          1.543e-06
-   N2              7.716e-07   7.896e-07    -6.113    -6.103     0.010     29.29
+   N2              7.715e-07   7.895e-07    -6.113    -6.103     0.010     29.29
 N(3)          2.412e-13
    NO2-            2.412e-13   1.817e-13   -12.618   -12.741    -0.123     25.24
 N(5)          1.000e-01
@@ -2311,7 +2312,7 @@ Hfo_w
 
                                        pH  =   5.250      Charge balance
                                        pe  =  14.809      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  25°C)  = 9860
+      Specific Conductance (µS/cm,  25°C)  = 9911
                           Density (g/cm³)  =   1.00265
                                Volume (L)  =   1.00583
                         Viscosity (mPa s)  =   0.89479
@@ -2322,7 +2323,7 @@ Hfo_w
                          Temperature (°C)  =  25.00
                   Electrical balance (eq)  =  -9.689e-05
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.05
-                               Iterations  =  22
+                               Iterations  =  23
                                   Total H  = 1.110122e+02
                                   Total O  = 5.580611e+01
 
@@ -2337,7 +2338,7 @@ Hfo_w
 H(0)          0.000e+00
    H2              0.000e+00   0.000e+00   -43.278   -43.268     0.010     28.61
 N(-3)         0.000e+00
-   NH4+            0.000e+00   0.000e+00   -52.884   -53.012    -0.128     18.17
+   NH4+            0.000e+00   0.000e+00   -52.884   -53.012    -0.128     18.15
    NH3             0.000e+00   0.000e+00   -57.017   -57.007     0.010     24.42
 N(0)          1.110e-06
    N2              5.552e-07   5.682e-07    -6.256    -6.246     0.010     29.29
@@ -2449,7 +2450,7 @@ Hfo_w
 
                                        pH  =   5.500      Charge balance
                                        pe  =  14.523      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  25°C)  = 9859
+      Specific Conductance (µS/cm,  25°C)  = 9911
                           Density (g/cm³)  =   1.00265
                                Volume (L)  =   1.00583
                         Viscosity (mPa s)  =   0.89479
@@ -2460,7 +2461,7 @@ Hfo_w
                          Temperature (°C)  =  25.00
                   Electrical balance (eq)  =  -8.259e-05
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.04
-                               Iterations  =  22
+                               Iterations  =  21
                                   Total H  = 1.110123e+02
                                   Total O  = 5.580613e+01
 
@@ -2475,19 +2476,19 @@ Hfo_w
 H(0)          0.000e+00
    H2              0.000e+00   0.000e+00   -43.206   -43.196     0.010     28.61
 N(-3)         0.000e+00
-   NH4+            0.000e+00   0.000e+00   -53.099   -53.227    -0.128     18.17
+   NH4+            0.000e+00   0.000e+00   -53.098   -53.226    -0.128     18.15
    NH3             0.000e+00   0.000e+00   -56.981   -56.971     0.010     24.42
-N(0)          7.992e-07
-   N2              3.996e-07   4.089e-07    -6.398    -6.388     0.010     29.29
-N(3)          3.351e-13
-   NO2-            3.351e-13   2.525e-13   -12.475   -12.598    -0.123     25.24
+N(0)          7.997e-07
+   N2              3.998e-07   4.092e-07    -6.398    -6.388     0.010     29.29
+N(3)          3.352e-13
+   NO2-            3.352e-13   2.525e-13   -12.475   -12.598    -0.123     25.24
 N(5)          1.000e-01
    NO3-            1.000e-01   7.534e-02    -1.000    -1.123    -0.123     29.77
 Na            9.972e-02
    Na+             9.972e-02   7.828e-02    -1.001    -1.106    -0.105     -1.09
    NaOH            2.440e-20   2.497e-20   -19.613   -19.603     0.010     (0)  
-O(0)          1.998e-06
-   O2              9.990e-07   1.022e-06    -6.000    -5.990     0.010     30.40
+O(0)          1.997e-06
+   O2              9.987e-07   1.022e-06    -6.001    -5.991     0.010     30.40
 Zn            9.832e-05
    Zn+2            9.830e-05   3.697e-05    -4.007    -4.432    -0.425    -24.68
    ZnOH+           1.636e-08   1.278e-08    -7.786    -7.894    -0.107     (0)  
@@ -2587,7 +2588,7 @@ Hfo_w
 
                                        pH  =   5.750      Charge balance
                                        pe  =  14.237      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  25°C)  = 9859
+      Specific Conductance (µS/cm,  25°C)  = 9911
                           Density (g/cm³)  =   1.00265
                                Volume (L)  =   1.00583
                         Viscosity (mPa s)  =   0.89479
@@ -2613,7 +2614,7 @@ Hfo_w
 H(0)          0.000e+00
    H2              0.000e+00   0.000e+00   -43.135   -43.125     0.010     28.61
 N(-3)         0.000e+00
-   NH4+            0.000e+00   0.000e+00   -53.313   -53.441    -0.128     18.17
+   NH4+            0.000e+00   0.000e+00   -53.313   -53.441    -0.128     18.15
    NH3             0.000e+00   0.000e+00   -56.945   -56.935     0.010     24.42
 N(0)          5.751e-07
    N2              2.876e-07   2.943e-07    -6.541    -6.531     0.010     29.29
@@ -2725,7 +2726,7 @@ Hfo_w
 
                                        pH  =   6.000      Charge balance
                                        pe  =  13.952      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  25°C)  = 9860
+      Specific Conductance (µS/cm,  25°C)  = 9911
                           Density (g/cm³)  =   1.00265
                                Volume (L)  =   1.00583
                         Viscosity (mPa s)  =   0.89479
@@ -2751,7 +2752,7 @@ Hfo_w
 H(0)          0.000e+00
    H2              0.000e+00   0.000e+00   -43.063   -43.053     0.010     28.61
 N(-3)         0.000e+00
-   NH4+            0.000e+00   0.000e+00   -53.527   -53.655    -0.128     18.17
+   NH4+            0.000e+00   0.000e+00   -53.527   -53.655    -0.128     18.15
    NH3             0.000e+00   0.000e+00   -56.909   -56.899     0.010     24.42
 N(0)          4.139e-07
    N2              2.070e-07   2.118e-07    -6.684    -6.674     0.010     29.29
@@ -2863,7 +2864,7 @@ Hfo_w
 
                                        pH  =   6.250      Charge balance
                                        pe  =  13.666      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  25°C)  = 9860
+      Specific Conductance (µS/cm,  25°C)  = 9912
                           Density (g/cm³)  =   1.00265
                                Volume (L)  =   1.00583
                         Viscosity (mPa s)  =   0.89480
@@ -2889,7 +2890,7 @@ Hfo_w
 H(0)          0.000e+00
    H2              0.000e+00   0.000e+00   -42.992   -42.982     0.010     28.61
 N(-3)         0.000e+00
-   NH4+            0.000e+00   0.000e+00   -53.741   -53.869    -0.128     18.17
+   NH4+            0.000e+00   0.000e+00   -53.741   -53.869    -0.128     18.15
    NH3             0.000e+00   0.000e+00   -56.874   -56.864     0.010     24.42
 N(0)          2.979e-07
    N2              1.490e-07   1.524e-07    -6.827    -6.817     0.010     29.29
@@ -3001,7 +3002,7 @@ Hfo_w
 
                                        pH  =   6.500      Charge balance
                                        pe  =  13.380      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  25°C)  = 9860
+      Specific Conductance (µS/cm,  25°C)  = 9912
                           Density (g/cm³)  =   1.00265
                                Volume (L)  =   1.00583
                         Viscosity (mPa s)  =   0.89480
@@ -3025,21 +3026,21 @@ Hfo_w
    OH-             4.189e-08   3.190e-08    -7.378    -7.496    -0.118     -3.73
    H2O             5.551e+01   9.966e-01     1.744    -0.001     0.000     18.07
 H(0)          0.000e+00
-   H2              0.000e+00   0.000e+00   -42.921   -42.910     0.010     28.61
+   H2              0.000e+00   0.000e+00   -42.920   -42.910     0.010     28.61
 N(-3)         0.000e+00
-   NH4+            0.000e+00   0.000e+00   -53.955   -54.084    -0.128     18.17
+   NH4+            0.000e+00   0.000e+00   -53.955   -54.083    -0.128     18.15
    NH3             0.000e+00   0.000e+00   -56.838   -56.828     0.010     24.42
-N(0)          2.145e-07
-   N2              1.072e-07   1.097e-07    -6.970    -6.960     0.010     29.29
-N(3)          6.471e-13
-   NO2-            6.471e-13   4.875e-13   -12.189   -12.312    -0.123     25.24
+N(0)          2.146e-07
+   N2              1.073e-07   1.098e-07    -6.969    -6.959     0.010     29.29
+N(3)          6.472e-13
+   NO2-            6.472e-13   4.875e-13   -12.189   -12.312    -0.123     25.24
 N(5)          1.000e-01
    NO3-            1.000e-01   7.534e-02    -1.000    -1.123    -0.123     29.77
 Na            9.978e-02
    Na+             9.978e-02   7.833e-02    -1.001    -1.106    -0.105     -1.09
    NaOH            2.442e-19   2.499e-19   -18.612   -18.602     0.010     (0)  
-O(0)          5.359e-07
-   O2              2.679e-07   2.742e-07    -6.572    -6.562     0.010     30.40
+O(0)          5.358e-07
+   O2              2.679e-07   2.741e-07    -6.572    -6.562     0.010     30.40
 Zn            9.075e-05
    Zn+2            9.059e-05   3.407e-05    -4.043    -4.468    -0.425    -24.68
    ZnOH+           1.507e-07   1.177e-07    -6.822    -6.929    -0.107     (0)  
@@ -3139,7 +3140,7 @@ Hfo_w
 
                                        pH  =   6.750      Charge balance
                                        pe  =  13.094      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  25°C)  = 9861
+      Specific Conductance (µS/cm,  25°C)  = 9912
                           Density (g/cm³)  =   1.00265
                                Volume (L)  =   1.00583
                         Viscosity (mPa s)  =   0.89480
@@ -3165,18 +3166,18 @@ Hfo_w
 H(0)          0.000e+00
    H2              0.000e+00   0.000e+00   -42.849   -42.839     0.010     28.61
 N(-3)         0.000e+00
-   NH4+            0.000e+00   0.000e+00   -54.169   -54.297    -0.128     18.17
-   NH3             0.000e+00   0.000e+00   -56.802   -56.792     0.010     24.42
-N(0)          1.545e-07
-   N2              7.727e-08   7.907e-08    -7.112    -7.102     0.010     29.29
+   NH4+            0.000e+00   0.000e+00   -54.169   -54.297    -0.128     18.15
+   NH3             0.000e+00   0.000e+00   -56.801   -56.791     0.010     24.42
+N(0)          1.546e-07
+   N2              7.731e-08   7.911e-08    -7.112    -7.102     0.010     29.29
 N(3)          7.630e-13
-   NO2-            7.630e-13   5.748e-13   -12.117   -12.240    -0.123     25.24
+   NO2-            7.630e-13   5.749e-13   -12.117   -12.240    -0.123     25.24
 N(5)          1.000e-01
    NO3-            1.000e-01   7.534e-02    -1.000    -1.123    -0.123     29.77
 Na            9.980e-02
    Na+             9.980e-02   7.835e-02    -1.001    -1.106    -0.105     -1.09
    NaOH            4.343e-19   4.444e-19   -18.362   -18.352     0.010     (0)  
-O(0)          3.855e-07
+O(0)          3.854e-07
    O2              1.927e-07   1.972e-07    -6.715    -6.705     0.010     30.40
 Zn            8.484e-05
    Zn+2            8.458e-05   3.181e-05    -4.073    -4.497    -0.425    -24.68
@@ -3277,7 +3278,7 @@ Hfo_w
 
                                        pH  =   7.000      Charge balance
                                        pe  =  12.809      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  25°C)  = 9861
+      Specific Conductance (µS/cm,  25°C)  = 9913
                           Density (g/cm³)  =   1.00265
                                Volume (L)  =   1.00583
                         Viscosity (mPa s)  =   0.89480
@@ -3303,7 +3304,7 @@ Hfo_w
 H(0)          0.000e+00
    H2              0.000e+00   0.000e+00   -42.778   -42.768     0.010     28.61
 N(-3)         0.000e+00
-   NH4+            0.000e+00   0.000e+00   -54.384   -54.512    -0.128     18.17
+   NH4+            0.000e+00   0.000e+00   -54.384   -54.512    -0.128     18.15
    NH3             0.000e+00   0.000e+00   -56.767   -56.757     0.010     24.42
 N(0)          1.110e-07
    N2              5.552e-08   5.682e-08    -7.256    -7.246     0.010     29.29
@@ -3415,7 +3416,7 @@ Hfo_w
 
                                        pH  =   7.250      Charge balance
                                        pe  =  12.523      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  25°C)  = 9861
+      Specific Conductance (µS/cm,  25°C)  = 9913
                           Density (g/cm³)  =   1.00265
                                Volume (L)  =   1.00583
                         Viscosity (mPa s)  =   0.89480
@@ -3426,7 +3427,7 @@ Hfo_w
                          Temperature (°C)  =  25.00
                   Electrical balance (eq)  =  -2.512e-05
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.01
-                               Iterations  =  23
+                               Iterations  =  25
                                   Total H  = 1.110125e+02
                                   Total O  = 5.580627e+01
 
@@ -3441,19 +3442,19 @@ Hfo_w
 H(0)          0.000e+00
    H2              0.000e+00   0.000e+00   -42.706   -42.696     0.010     28.61
 N(-3)         0.000e+00
-   NH4+            0.000e+00   0.000e+00   -54.598   -54.727    -0.128     18.17
+   NH4+            0.000e+00   0.000e+00   -54.599   -54.727    -0.128     18.15
    NH3             0.000e+00   0.000e+00   -56.731   -56.721     0.010     24.42
-N(0)          7.993e-08
-   N2              3.997e-08   4.090e-08    -7.398    -7.388     0.010     29.29
+N(0)          7.992e-08
+   N2              3.996e-08   4.089e-08    -7.398    -7.388     0.010     29.29
 N(3)          1.060e-12
-   NO2-            1.060e-12   7.985e-13   -11.975   -12.098    -0.123     25.24
+   NO2-            1.060e-12   7.984e-13   -11.975   -12.098    -0.123     25.24
 N(5)          1.000e-01
    NO3-            1.000e-01   7.534e-02    -1.000    -1.123    -0.123     29.77
 Na            9.985e-02
    Na+             9.985e-02   7.839e-02    -1.001    -1.106    -0.105     -1.09
    NaOH            1.374e-18   1.406e-18   -17.862   -17.852     0.010     (0)  
 O(0)          1.998e-07
-   O2              9.989e-08   1.022e-07    -7.000    -6.990     0.010     30.40
+   O2              9.990e-08   1.022e-07    -7.000    -6.990     0.010     30.40
 Zn            6.248e-05
    Zn+2            6.181e-05   2.325e-05    -4.209    -4.634    -0.425    -24.68
    ZnOH+           5.783e-07   4.517e-07    -6.238    -6.345    -0.107     (0)  
@@ -3553,7 +3554,7 @@ Hfo_w
 
                                        pH  =   7.500      Charge balance
                                        pe  =  12.237      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  25°C)  = 9861
+      Specific Conductance (µS/cm,  25°C)  = 9913
                           Density (g/cm³)  =   1.00265
                                Volume (L)  =   1.00583
                         Viscosity (mPa s)  =   0.89480
@@ -3579,10 +3580,10 @@ Hfo_w
 H(0)          0.000e+00
    H2              0.000e+00   0.000e+00   -42.635   -42.625     0.010     28.61
 N(-3)         0.000e+00
-   NH4+            0.000e+00   0.000e+00   -54.812   -54.940    -0.128     18.17
+   NH4+            0.000e+00   0.000e+00   -54.812   -54.940    -0.128     18.15
    NH3             0.000e+00   0.000e+00   -56.695   -56.685     0.010     24.42
-N(0)          5.760e-08
-   N2              2.880e-08   2.947e-08    -7.541    -7.531     0.010     29.29
+N(0)          5.759e-08
+   N2              2.879e-08   2.947e-08    -7.541    -7.531     0.010     29.29
 N(3)          1.250e-12
    NO2-            1.250e-12   9.414e-13   -11.903   -12.026    -0.123     25.24
 N(5)          1.000e-01
@@ -3591,7 +3592,7 @@ Na            9.988e-02
    Na+             9.988e-02   7.841e-02    -1.001    -1.106    -0.105     -1.09
    NaOH            2.444e-18   2.501e-18   -17.612   -17.602     0.010     (0)  
 O(0)          1.437e-07
-   O2              7.185e-08   7.353e-08    -7.144    -7.134     0.010     30.40
+   O2              7.186e-08   7.353e-08    -7.144    -7.134     0.010     30.40
 Zn            4.944e-05
    Zn+2            4.841e-05   1.821e-05    -4.315    -4.740    -0.425    -24.68
    ZnOH+           8.055e-07   6.292e-07    -6.094    -6.201    -0.107     (0)  
@@ -3690,8 +3691,8 @@ Hfo_w
 ----------------------------Description of solution----------------------------
 
                                        pH  =   7.750      Charge balance
-                                       pe  =  11.951      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  25°C)  = 9862
+                                       pe  =  11.952      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm,  25°C)  = 9914
                           Density (g/cm³)  =   1.00265
                                Volume (L)  =   1.00583
                         Viscosity (mPa s)  =   0.89480
@@ -3702,7 +3703,7 @@ Hfo_w
                          Temperature (°C)  =  25.00
                   Electrical balance (eq)  =  -2.080e-05
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.01
-                               Iterations  =  23
+                               Iterations  =  25
                                   Total H  = 1.110126e+02
                                   Total O  = 5.580632e+01
 
@@ -3717,19 +3718,19 @@ Hfo_w
 H(0)          0.000e+00
    H2              0.000e+00   0.000e+00   -42.563   -42.553     0.010     28.61
 N(-3)         0.000e+00
-   NH4+            0.000e+00   0.000e+00   -55.025   -55.153    -0.128     18.17
-   NH3             0.000e+00   0.000e+00   -56.657   -56.647     0.010     24.42
-N(0)          4.167e-08
-   N2              2.083e-08   2.132e-08    -7.681    -7.671     0.010     29.29
-N(3)          1.475e-12
-   NO2-            1.475e-12   1.111e-12   -11.831   -11.954    -0.123     25.24
+   NH4+            0.000e+00   0.000e+00   -55.027   -55.155    -0.128     18.15
+   NH3             0.000e+00   0.000e+00   -56.659   -56.649     0.010     24.42
+N(0)          4.139e-08
+   N2              2.070e-08   2.118e-08    -7.684    -7.674     0.010     29.29
+N(3)          1.473e-12
+   NO2-            1.473e-12   1.109e-12   -11.832   -11.955    -0.123     25.24
 N(5)          1.000e-01
    NO3-            1.000e-01   7.534e-02    -1.000    -1.123    -0.123     29.77
 Na            9.991e-02
    Na+             9.991e-02   7.844e-02    -1.000    -1.105    -0.105     -1.09
    NaOH            4.348e-18   4.449e-18   -17.362   -17.352     0.010     (0)  
-O(0)          1.032e-07
-   O2              5.161e-08   5.281e-08    -7.287    -7.277     0.010     30.40
+O(0)          1.035e-07
+   O2              5.174e-08   5.295e-08    -7.286    -7.276     0.010     30.40
 Zn            3.752e-05
    Zn+2            3.594e-05   1.352e-05    -4.444    -4.869    -0.425    -24.68
    ZnOH+           1.063e-06   8.307e-07    -5.973    -6.081    -0.107     (0)  
@@ -3745,7 +3746,7 @@ Zn            3.752e-05
   H2(g)           -39.45    -42.55   -3.10  H2
   H2O(g)           -1.50     -0.00    1.50  H2O
   N2(g)            -4.50     -7.67   -3.18  N2
-  NH3(g)          -58.44    -56.65    1.80  NH3
+  NH3(g)          -58.45    -56.65    1.80  NH3
   O2(g)            -4.38     -7.28   -2.89  O2
   Zn(OH)2(e)       -0.87     10.63   11.50  Zn(OH)2
 
@@ -3829,7 +3830,7 @@ Hfo_w
 
                                        pH  =   8.000      Charge balance
                                        pe  =  11.666      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  25°C)  = 9862
+      Specific Conductance (µS/cm,  25°C)  = 9914
                           Density (g/cm³)  =   1.00265
                                Volume (L)  =   1.00583
                         Viscosity (mPa s)  =   0.89480
@@ -3840,7 +3841,7 @@ Hfo_w
                          Temperature (°C)  =  25.00
                   Electrical balance (eq)  =  -1.854e-05
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.01
-                               Iterations  =  25
+                               Iterations  =  24
                                   Total H  = 1.110127e+02
                                   Total O  = 5.580635e+01
 
@@ -3855,7 +3856,7 @@ Hfo_w
 H(0)          0.000e+00
    H2              0.000e+00   0.000e+00   -42.492   -42.482     0.010     28.61
 N(-3)         0.000e+00
-   NH4+            0.000e+00   0.000e+00   -55.241   -55.369    -0.128     18.17
+   NH4+            0.000e+00   0.000e+00   -55.241   -55.369    -0.128     18.15
    NH3             0.000e+00   0.000e+00   -56.624   -56.614     0.010     24.42
 N(0)          2.979e-08
    N2              1.490e-08   1.524e-08    -7.827    -7.817     0.010     29.29
@@ -3866,8 +3867,8 @@ N(5)          1.000e-01
 Na            9.993e-02
    Na+             9.993e-02   7.845e-02    -1.000    -1.105    -0.105     -1.09
    NaOH            7.734e-18   7.914e-18   -17.112   -17.102     0.010     (0)  
-O(0)          7.448e-08
-   O2              3.724e-08   3.811e-08    -7.429    -7.419     0.010     30.40
+O(0)          7.447e-08
+   O2              3.724e-08   3.810e-08    -7.429    -7.419     0.010     30.40
 Zn            2.762e-05
    Zn+2            2.514e-05   9.458e-06    -4.600    -5.024    -0.425    -24.68
    ZnOH+           1.323e-06   1.033e-06    -5.878    -5.986    -0.107     (0)  
diff --git a/ex8.sel b/ex8.sel
index 133aaa03..0ddfff4f 100644
--- a/ex8.sel
+++ b/ex8.sel
@@ -12,16 +12,16 @@
           15	       react	           1	         -99	           0	           1	         7.5	     12.2374	         -99	      25.000	 3.80557e-07	   0.0999953	           1	-1.01328e-05	 -0.00506665	  1.1918e-09	  4.0447e-09	  9.4738e-08	
           16	       react	           1	         -99	           0	           1	        7.75	     11.9517	         -99	      25.000	 7.23295e-07	   0.0999982	           1	-4.96214e-06	 -0.00248112	  4.2167e-10	  4.0771e-09	  9.5483e-08	
           17	       react	           1	         -99	           0	           1	           8	      11.666	         -99	      25.000	  1.3124e-06	    0.100001	           1	 -1.7871e-08	 -8.9354e-06	  1.4817e-10	  4.0887e-09	  9.5749e-08	
-          20	       react	           2	         -99	           0	           1	           5	     15.0945	         -99	      25.000	-1.21096e-05	    0.100042	    0.999998	-0.000112354	  -0.0562096	  9.9686e-05	  1.3167e-08	  2.9577e-07	
+          20	       react	           2	         -99	           0	           1	           5	     15.0946	         -99	      25.000	-1.21096e-05	    0.100042	    0.999998	-0.000112354	  -0.0562096	  9.9686e-05	  1.3167e-08	  2.9577e-07	
           21	       react	           2	         -99	           0	           1	        5.25	     14.8088	         -99	      25.000	-6.80176e-06	     0.10005	    0.999998	-9.68903e-05	  -0.0484692	  9.9221e-05	  3.6026e-08	  7.3398e-07	
           22	       react	           2	         -99	           0	           1	         5.5	     14.5231	         -99	      25.000	-3.81085e-06	    0.100056	    0.999998	-8.25933e-05	   -0.041314	  9.8302e-05	  9.7147e-08	  1.5849e-06	
           23	       react	           2	         -99	           0	           1	        5.75	     14.2374	         -99	      25.000	 -2.1182e-06	    0.100062	    0.999999	-6.96993e-05	   -0.034862	  9.6949e-05	  2.5852e-07	  2.7639e-06	
-          24	       react	           2	         -99	           0	           1	           6	     13.9517	         -99	      25.000	-1.14729e-06	    0.100066	    0.999999	-5.82071e-05	  -0.0291122	  9.5439e-05	  6.8198e-07	  3.8284e-06	
+          24	       react	           2	         -99	           0	           1	           6	     13.9517	         -99	      25.000	-1.14729e-06	    0.100066	    0.999999	-5.82072e-05	  -0.0291122	  9.5439e-05	  6.8198e-07	  3.8284e-06	
           25	       react	           2	         -99	           0	           1	        6.25	      13.666	         -99	      25.000	-5.67452e-07	    0.100069	    0.999999	 -4.8109e-05	  -0.0240603	  9.3655e-05	  1.7788e-06	  4.4775e-06	
           26	       react	           2	         -99	           0	           1	         6.5	     13.3802	         -99	      25.000	-1.82222e-07	    0.100071	           1	-3.95664e-05	  -0.0197871	  9.0590e-05	  4.4736e-06	  4.7812e-06	
           27	       react	           2	         -99	           0	           1	        6.75	     13.0945	         -99	      25.000	 1.33839e-07	    0.100068	           1	-3.28749e-05	  -0.0164401	  8.4578e-05	  1.0254e-05	  4.9050e-06	
           28	       react	           2	         -99	           0	           1	           7	     12.8088	         -99	      25.000	  4.7235e-07	     0.10006	           1	-2.81879e-05	  -0.0140959	  7.4599e-05	  2.0021e-05	  4.9534e-06	
           29	       react	           2	         -99	           0	           1	        7.25	     12.5231	         -99	      25.000	 9.25371e-07	    0.100049	           1	-2.51184e-05	  -0.0125608	  6.1808e-05	  3.2551e-05	  4.9732e-06	
           30	       react	           2	         -99	           0	           1	         7.5	     12.2374	         -99	      25.000	 1.63108e-06	    0.100037	           1	-2.28778e-05	  -0.0114402	  4.8410e-05	  4.5580e-05	  4.9823e-06	
-          31	       react	           2	         -99	           0	           1	        7.75	     11.9514	         -99	      25.000	 2.83165e-06	    0.100026	           1	-2.08025e-05	  -0.0104023	  3.5937e-05	  5.7490e-05	  4.9870e-06	
+          31	       react	           2	         -99	           0	           1	        7.75	     11.9517	         -99	      25.000	 2.83165e-06	    0.100026	           1	-2.08025e-05	  -0.0104023	  3.5937e-05	  5.7490e-05	  4.9870e-06	
           32	       react	           2	         -99	           0	           1	           8	      11.666	         -99	      25.000	 4.94809e-06	    0.100017	           1	-1.85413e-05	 -0.00927139	  2.5143e-05	  6.7388e-05	  4.9897e-06	
diff --git a/ex9.out b/ex9.out
index 23b36fe8..431aa3d0 100644
--- a/ex9.out
+++ b/ex9.out
@@ -13,6 +13,7 @@ Reading data base.
 	EXCHANGE_SPECIES
 	SURFACE_MASTER_SPECIES
 	SURFACE_SPECIES
+	CALCULATE_VALUES
 	RATES
 	END
 ------------------------------------
@@ -178,7 +179,7 @@ Initial solution 1.
 
                                        pH  =   7.000    
                                        pe  =  13.629      Equilibrium with O2(g)
-      Specific Conductance (µS/cm,  25°C)  = 1192
+      Specific Conductance (µS/cm,  25°C)  = 1190
                           Density (g/cm³)  =   0.99747
                                Volume (L)  =   1.00315
                         Viscosity (mPa s)  =   0.89124
@@ -187,7 +188,7 @@ Initial solution 1.
                        Mass of water (kg)  =   1.000e+00
                  Total alkalinity (eq/kg)  =   2.310e-07
                          Temperature (°C)  =  25.00
-                  Electrical balance (eq)  =   5.834e-18
+                  Electrical balance (eq)  =   5.948e-19
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
                                Iterations  =   9
                                   Total H  = 1.110124e+02
@@ -270,7 +271,7 @@ O2(g)            -0.67    -3.56     -2.89    1.000e+01   1.000e+01  -2.669e-07
 
                                        pH  =   6.045      Charge balance
                                        pe  =  14.585      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  25°C)  = 1192
+      Specific Conductance (µS/cm,  25°C)  = 1191
                           Density (g/cm³)  =   0.99747
                                Volume (L)  =   1.00315
                         Viscosity (mPa s)  =   0.89124
@@ -279,7 +280,7 @@ O2(g)            -0.67    -3.56     -2.89    1.000e+01   1.000e+01  -2.669e-07
                        Mass of water (kg)  =   1.000e+00
                  Total alkalinity (eq/kg)  =   1.298e-06
                          Temperature (°C)  =  25.00
-                  Electrical balance (eq)  =   8.157e-16
+                  Electrical balance (eq)  =   8.244e-16
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
                                Iterations  = 208 (195 overall)
                                   Total H  = 1.110124e+02
@@ -371,7 +372,7 @@ O2(g)            -0.67    -3.56     -2.89    1.000e+01   1.000e+01  -1.858e-07
 
                                        pH  =   5.807      Charge balance
                                        pe  =  14.823      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  25°C)  = 1192
+      Specific Conductance (µS/cm,  25°C)  = 1191
                           Density (g/cm³)  =   0.99747
                                Volume (L)  =   1.00315
                         Viscosity (mPa s)  =   0.89124
@@ -380,7 +381,7 @@ O2(g)            -0.67    -3.56     -2.89    1.000e+01   1.000e+01  -1.858e-07
                        Mass of water (kg)  =   1.000e+00
                  Total alkalinity (eq/kg)  =   2.041e-06
                          Temperature (°C)  =  25.00
-                  Electrical balance (eq)  =   8.186e-16
+                  Electrical balance (eq)  =   8.307e-16
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
                                Iterations  =  27
                                   Total H  = 1.110124e+02
@@ -472,7 +473,7 @@ O2(g)            -0.67    -3.56     -2.89    1.000e+01   1.000e+01  -4.073e-07
 
                                        pH  =   5.522      Charge balance
                                        pe  =  15.107      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  25°C)  = 1193
+      Specific Conductance (µS/cm,  25°C)  = 1192
                           Density (g/cm³)  =   0.99747
                                Volume (L)  =   1.00315
                         Viscosity (mPa s)  =   0.89124
@@ -481,7 +482,7 @@ O2(g)            -0.67    -3.56     -2.89    1.000e+01   1.000e+01  -4.073e-07
                        Mass of water (kg)  =   1.000e+00
                  Total alkalinity (eq/kg)  =   3.670e-06
                          Temperature (°C)  =  25.00
-                  Electrical balance (eq)  =   9.113e-16
+                  Electrical balance (eq)  =   9.165e-16
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
                                Iterations  =  67
                                   Total H  = 1.110124e+02
@@ -573,7 +574,7 @@ O2(g)            -0.67    -3.56     -2.89    1.000e+01   1.000e+01  -4.928e-07
 
                                        pH  =   5.324      Charge balance
                                        pe  =  15.305      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  25°C)  = 1194
+      Specific Conductance (µS/cm,  25°C)  = 1192
                           Density (g/cm³)  =   0.99747
                                Volume (L)  =   1.00315
                         Viscosity (mPa s)  =   0.89124
@@ -582,7 +583,7 @@ O2(g)            -0.67    -3.56     -2.89    1.000e+01   1.000e+01  -4.928e-07
                        Mass of water (kg)  =   1.000e+00
                  Total alkalinity (eq/kg)  =   5.641e-06
                          Temperature (°C)  =  25.00
-                  Electrical balance (eq)  =   6.893e-15
+                  Electrical balance (eq)  =   6.899e-15
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
                                Iterations  =  26
                                   Total H  = 1.110124e+02
@@ -674,7 +675,7 @@ O2(g)            -0.67    -3.56     -2.89    1.000e+01   1.000e+01  -4.731e-07
 
                                        pH  =   5.195      Charge balance
                                        pe  =  15.435      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  25°C)  = 1194
+      Specific Conductance (µS/cm,  25°C)  = 1193
                           Density (g/cm³)  =   0.99747
                                Volume (L)  =   1.00315
                         Viscosity (mPa s)  =   0.89124
@@ -775,7 +776,7 @@ O2(g)            -0.67    -3.56     -2.89    1.000e+01   1.000e+01  -6.071e-07
 
                                        pH  =   5.072      Charge balance
                                        pe  =  15.557      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  25°C)  = 1195
+      Specific Conductance (µS/cm,  25°C)  = 1194
                           Density (g/cm³)  =   0.99747
                                Volume (L)  =   1.00315
                         Viscosity (mPa s)  =   0.89124
@@ -784,7 +785,7 @@ O2(g)            -0.67    -3.56     -2.89    1.000e+01   1.000e+01  -6.071e-07
                        Mass of water (kg)  =   1.000e+00
                  Total alkalinity (eq/kg)  =   9.960e-06
                          Temperature (°C)  =  25.00
-                  Electrical balance (eq)  =   6.916e-15
+                  Electrical balance (eq)  =   6.927e-15
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
                                Iterations  =  24
                                   Total H  = 1.110124e+02
@@ -876,7 +877,7 @@ O2(g)            -0.67    -3.56     -2.89    1.000e+01   1.000e+01  -6.211e-07
 
                                        pH  =   4.976      Charge balance
                                        pe  =  15.653      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  25°C)  = 1196
+      Specific Conductance (µS/cm,  25°C)  = 1194
                           Density (g/cm³)  =   0.99747
                                Volume (L)  =   1.00314
                         Viscosity (mPa s)  =   0.89124
@@ -885,7 +886,7 @@ O2(g)            -0.67    -3.56     -2.89    1.000e+01   1.000e+01  -6.211e-07
                        Mass of water (kg)  =   1.000e+00
                  Total alkalinity (eq/kg)  =   1.244e-05
                          Temperature (°C)  =  25.00
-                  Electrical balance (eq)  =   6.904e-15
+                  Electrical balance (eq)  =   6.924e-15
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
                                Iterations  =  23
                                   Total H  = 1.110124e+02
@@ -977,7 +978,7 @@ O2(g)            -0.67    -3.56     -2.89    1.000e+01   1.000e+01  -7.790e-07
 
                                        pH  =   4.882      Charge balance
                                        pe  =  15.748      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  25°C)  = 1197
+      Specific Conductance (µS/cm,  25°C)  = 1195
                           Density (g/cm³)  =   0.99747
                                Volume (L)  =   1.00314
                         Viscosity (mPa s)  =   0.89124
@@ -986,7 +987,7 @@ O2(g)            -0.67    -3.56     -2.89    1.000e+01   1.000e+01  -7.790e-07
                        Mass of water (kg)  =   1.000e+00
                  Total alkalinity (eq/kg)  =   1.556e-05
                          Temperature (°C)  =  25.00
-                  Electrical balance (eq)  =   6.902e-15
+                  Electrical balance (eq)  =   6.927e-15
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
                                Iterations  =  23
                                   Total H  = 1.110124e+02
@@ -1078,7 +1079,7 @@ O2(g)            -0.67    -3.56     -2.89    1.000e+01   1.000e+01  -5.440e-07
 
                                        pH  =   4.827      Charge balance
                                        pe  =  15.803      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  25°C)  = 1197
+      Specific Conductance (µS/cm,  25°C)  = 1196
                           Density (g/cm³)  =   0.99747
                                Volume (L)  =   1.00314
                         Viscosity (mPa s)  =   0.89124
@@ -1087,7 +1088,7 @@ O2(g)            -0.67    -3.56     -2.89    1.000e+01   1.000e+01  -5.440e-07
                        Mass of water (kg)  =   1.000e+00
                  Total alkalinity (eq/kg)  =   1.774e-05
                          Temperature (°C)  =  25.00
-                  Electrical balance (eq)  =   5.314e-14
+                  Electrical balance (eq)  =   5.316e-14
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
                                Iterations  =  20
                                   Total H  = 1.110124e+02
@@ -1179,7 +1180,7 @@ O2(g)            -0.67    -3.56     -2.89    1.000e+01   1.000e+01  -4.315e-07
 
                                        pH  =   4.788      Charge balance
                                        pe  =  15.842      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  25°C)  = 1198
+      Specific Conductance (µS/cm,  25°C)  = 1197
                           Density (g/cm³)  =   0.99747
                                Volume (L)  =   1.00314
                         Viscosity (mPa s)  =   0.89124
@@ -1188,7 +1189,7 @@ O2(g)            -0.67    -3.56     -2.89    1.000e+01   1.000e+01  -4.315e-07
                        Mass of water (kg)  =   1.000e+00
                  Total alkalinity (eq/kg)  =   1.946e-05
                          Temperature (°C)  =  25.00
-                  Electrical balance (eq)  =   5.623e-14
+                  Electrical balance (eq)  =   5.627e-14
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
                                Iterations  =  20
                                   Total H  = 1.110124e+02
@@ -1280,7 +1281,7 @@ O2(g)            -0.67    -3.56     -2.89    1.000e+01   1.000e+01  -3.633e-07
 
                                        pH  =   4.758      Charge balance
                                        pe  =  15.871      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  25°C)  = 1198
+      Specific Conductance (µS/cm,  25°C)  = 1197
                           Density (g/cm³)  =   0.99747
                                Volume (L)  =   1.00314
                         Viscosity (mPa s)  =   0.89124
@@ -1289,7 +1290,7 @@ O2(g)            -0.67    -3.56     -2.89    1.000e+01   1.000e+01  -3.633e-07
                        Mass of water (kg)  =   1.000e+00
                  Total alkalinity (eq/kg)  =   2.091e-05
                          Temperature (°C)  =  25.00
-                  Electrical balance (eq)  =   5.664e-14
+                  Electrical balance (eq)  =   5.669e-14
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
                                Iterations  =  20
                                   Total H  = 1.110124e+02

From f100f492a5750d4998da1daa4a3e9b14b245a0e8 Mon Sep 17 00:00:00 2001
From: Darth Vader <darth@empire.com>
Date: Thu, 18 Apr 2024 21:17:18 +0000
Subject: [PATCH 143/384] Squashed 'phreeqcpp/' changes from 89d028d..0243c90

0243c90 Updated to build in vs2005

git-subtree-dir: phreeqcpp
git-subtree-split: 0243c905af6767a3777640ad6b89de56ec5ab4b7
---
 integrate.cpp |  2 +-
 transport.cpp | 12 ++++++------
 2 files changed, 7 insertions(+), 7 deletions(-)

diff --git a/integrate.cpp b/integrate.cpp
index f2123696..200909d2 100644
--- a/integrate.cpp
+++ b/integrate.cpp
@@ -1115,7 +1115,7 @@ calc_psi_avg(cxxSurfaceCharge *charge_ptr, LDBLE surf_chrg_eq, LDBLE nDbl, LDBLE
 		{
 			if (!surf_ptr->Donnan_factors.empty())
 			{
-				std::copy(std::begin(surf_ptr->Donnan_factors), std::end(surf_ptr->Donnan_factors), cgc);
+				std::copy(surf_ptr->Donnan_factors.begin(), surf_ptr->Donnan_factors.end(), cgc);
 				z1 = cgc[0];
 				z2 = cgc[1];
 				z_1 = cgc[2];
diff --git a/transport.cpp b/transport.cpp
index d6b0535c..109fd662 100644
--- a/transport.cpp
+++ b/transport.cpp
@@ -6089,8 +6089,8 @@ viscosity(cxxSurface *surf_ptr)
 				s_charge_p = surf_ptr->Get_surface_charges()[i1];
 				l_water = s_charge_p.Get_mass_water();
 				z_g_map.insert(s_charge_p.Get_z_gMCD_map().begin(), s_charge_p.Get_z_gMCD_map().end());
-				for (auto& x : z_g_map)
-					x.second *= ratio_surf_aq;
+				for (std::map<double, double>::iterator x = z_g_map.begin(); x != z_g_map.end(); ++x)
+					x->second *= ratio_surf_aq;
 			}
 			else
 			{
@@ -6099,11 +6099,11 @@ viscosity(cxxSurface *surf_ptr)
 				for (i = 1; i < i1_last - 1; i++)
 				{
 					s_charge_p = surf_ptr->Get_surface_charges()[i];
-					for (auto& x : z_g_map)
-						x.second += s_charge_p.Get_z_gMCD_map()[x.first];
+					for (std::map<double, double>::iterator x = z_g_map.begin(); x != z_g_map.end(); ++x)
+						x->second += s_charge_p.Get_z_gMCD_map()[x->first];
 				}
-				for (auto& x : z_g_map)
-					x.second *= ratio_surf_aq;
+				for (std::map<double, double>::iterator x = z_g_map.begin(); x != z_g_map.end(); ++x)
+					x->second *= ratio_surf_aq;
 				l_water = mass_water_surfaces_x;
 			}
 			l_mu_x = eq_plus = eq_min = 0;

From 543816f06554e10d30dee0398ca1f66b9fbbcd27 Mon Sep 17 00:00:00 2001
From: David Parkhurst <dlparkhurst@gmail.com>
Date: Fri, 19 Apr 2024 17:52:24 -0600
Subject: [PATCH 144/384] added Kinec.v2.dat and updated RELEASE.TXT

---
 RELEASE.TXT | 14 ++++++++++++++
 1 file changed, 14 insertions(+)

diff --git a/RELEASE.TXT b/RELEASE.TXT
index 53a367d7..6f0817d7 100644
--- a/RELEASE.TXT
+++ b/RELEASE.TXT
@@ -1,4 +1,18 @@
 Version @PHREEQC_VER@: @PHREEQC_DATE@
+
+
+  	-----------------
+	April 19, 2024
+  	-----------------
+	DATABASE: Kinec.v2.dat is a new llnl.dat style database from the 
+	CarbFix2 and GECO projects that is included in new distributions of 
+	PHREEQC. This database contains the parameters for calculating mineral 
+	dissolution rates for primary and secondary silicate minerals using the 
+	equations and parameters reported by Hermanska et al. (2022, 2023)  
+	and dissolution rates for other non-silicate mineral systems using the 
+	equations and parameters reported by Oelkers and Addassi (2024, in 
+	preparation).
+
   	-----------------
 	April 15, 2024
   	-----------------

From b6ecf248211125f1b216fa1a12412b3b8f04ad1b Mon Sep 17 00:00:00 2001
From: David Parkhurst <dlparkhurst@gmail.com>
Date: Fri, 19 Apr 2024 17:52:24 -0600
Subject: [PATCH 145/384] added Kinec.v2.dat and updated RELEASE.TXT

---
 Kinec.v2.dat | 12039 +++++++++++++++++++++++++++++++++++++++++++++++++
 1 file changed, 12039 insertions(+)
 create mode 100644 Kinec.v2.dat

diff --git a/Kinec.v2.dat b/Kinec.v2.dat
new file mode 100644
index 00000000..3b7166ba
--- /dev/null
+++ b/Kinec.v2.dat
@@ -0,0 +1,12039 @@
+# KINEC.v2.dat - last edited April 18, 2024 by MA and EHO.
+#
+# This database contains the parameters for calculating mineral dissolution rates for primary and secondary silicate minerals using the equations and parameters reported by Hermanska et al. (2022, 2023),
+# and dissolution rates for other non)-silicate mineral systems using the equations and parameters reported by Oelkers and Addassi (2024, in preparation).
+#
+# This database contains thermodynamic properties from the Carbfix.dat (Voigt et al., 2018) and the llnl.dat database. 
+# The thermodynamic data for Gaspite, Variscite were taken from https://thermoddem.brgm.fr/ and Monazite-Ce was extracte from (A.P. Gysi et al. / Geochimica et Cosmochimica Acta 242 (2018))
+#
+# Several solid solutions have been added to the kinetics database to allow calculation of the release of metals from solid solutions.  The solubilities of these solid solutions are based on the ideal mechanical mixing of the endmembers. These solid solutions are indicated in the kinetic part of the database by the suffix: _ss
+#
+#-----------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------
+# README for the RATES blocks in the Kinec.v2.dat file
+
+
+# Reference literature for derived kinetic fits can be found in Hermanska et al. (2022, 2003) and Oelkers and Addassi (2024, in preparation), along with pH and temperature conditions. Note the rated of minerals glauconite and struvite were not added to the current database due to lack of thermodynamic data. 
+# The uncertainties associated with the dissolution rates generated using this database have been described in original manuscripts, and caution should be taken when using rates extrapolated well beyond the limits of the available experimental data.
+
+# Below is a minimal example for such a KINETICS block, explaining the different parameters specific to KINEC.v2.dat. Other parameters can be specified as explained in the PHREEQC documentation.
+
+#------------------------------------------------
+##Example data block for mineral end-members:
+
+#KINETICS
+#Albite                                 # Name of the mineral
+#    -m0        1e-3                    # Initial moles of mineral
+#    -parms     0 100 0 0               # Four parameters as explained below
+
+##Example data block for selected mineral solid solutions (the identntity of the solid solutions are listed in Appendix in Hermanska et al. (2022)):
+
+#KINETICS
+#Augite_ss                                  # Name of the mineral
+#    -formula  Mg0.45Fe0.275Ca0.275SiO3  1  # Mineral formula ! must be added to run solid solutions. 
+#    -m0       100                          # Initial moles of mineral
+#    -parms    0 0.0088183 0 2              # Four parameters as explained below
+
+#------------------------------------------------
+#Parameters:
+#Four parameters are necessary when using rates from Kenec.dat:
+
+# - The first parameter specifies if the specific surface area is entered as m2 per g of rock (0) or m2 per kg of water (1)
+
+# - The second parameter specifies the specific surface area of the mineral (in m2/g or m2/kgw depending on the choice of the first parameter)
+
+#  - The third parameters define how the surface area changes during dissolution and has three possible values. This option is only available when the first parameter is 0. If the first parameter is 1, the surface area is always constant.
+#   0: The surface area changes linearly with the moles of the mineral present
+#   1: The surface area changes according to the geometry of dissolving cubes or spheres
+
+#- The fourth  parameter specifies the dissolution and precipitation option
+#	0: allow dissolution and precipitation
+#	1: allow precipitation only
+#	2: allow dissolution only 
+#-----------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------
+#
+# References for KINEC.v2.dat database description: 
+#Hermanska M., Voigt M. J., Marieni C., Declercq J., and Oelkers E. H. (2022) A comprehensive and internally consistent mineral dissolution rate database: Part I: Primary silicate minerals and glasses. Chemical Geology. 597, 120807. https://doi.org/10.1016/j.chemgeo.2022.120807
+#
+#Hermanska M., Voigt M. J., Marieni C., Declercq J., and Oelkers E. H. (2023) A comprehensive and internally consistent mineral dissolution rate database: Part II: Secondary silicate minerals. Chemical Geology. 636, 121632 https://doi.org/10.1016/j.chemgeo.2023.121632
+#
+# and 
+#
+# Oelkers, E.H., Addassi, M. 2024. A comprehensive and internally consistent mineral dissolution rate database: Part III: Non-silicate minerals including carbonate, sulfide, phosphate, halide, and oxy-hydroxide minerals. (in preparation)
+# ***the thermodynamic database is described below *******************
+
+#
+LLNL_AQUEOUS_MODEL_PARAMETERS
+-temperatures
+	 0.01	25   60  100
+	  150  200  250  300
+#debye huckel a (adh)
+-dh_a
+         0.4939    0.5114    0.5465    0.5995
+         0.6855    0.7994    0.9593    1.2180
+#debye huckel b (bdh)
+-dh_b
+         0.3253    0.3288    0.3346    0.3421
+         0.3525    0.3639    0.3766    0.3925
+-bdot
+         0.0374    0.0410    0.0438    0.0460
+         0.0470    0.0470    0.0340    0
+#cco2   (coefficients for the Drummond (1981) polynomial)
+-co2_coefs
+        -1.0312              0.0012806
+          255.9                 0.4445
+      -0.001606
+
+SOLUTION_MASTER_SPECIES
+
+#element	species        alk     gfw_formula	element_gfw
+
+Al	Al+3	0	Al	26.9815
+Alkalinity	HCO3-	1	Ca0.5(CO3)0.5	50.05
+B	B(OH)3	0	B	10.811
+B(3)	B(OH)3	0	B	-36.44179
+Ba	Ba+2	0	Ba	137.3270 
+C(-4)	CH4	0	CH4	-33.31051
+C(-3)	C2H6	0	C2H6	-30.54674
+C(-2)	C2H4	0	C2H4	-28.08539
+C	HCO3-	1	HCO3	12.011
+C(+2)	CO	0	C	-23.87691
+C(+4)	HCO3-	1	HCO3	-22.05727
+Ca	Ca+2	0	Ca	40.078
+Ce	Ce+3	0	Ce	140.115
+Ce(+2)	Ce+2	0	Ce
+Ce(+3)	Ce+3	0	Ce
+Ce(+4)	Ce+4	0	Ce
+Cl	Cl-	0	Cl	35.4527
+Cl(-1)	Cl-	0	Cl	-17.43358
+Cl(1)	ClO-	0	Cl	-16.11094
+Cl(3)	ClO2-	0	Cl	-14.87484
+Cl(5)	ClO3-	0	Cl	-13.71476
+Cl(7)	ClO4-	0	Cl	
+Co	Co+2	0	Co	58.9332
+Co(+2)	Co+2	0	Co	
+Co(+3)	Co+3	0	Co	
+Cr	CrO4-2	0	CrO4-2	51.9961
+Cr(+2)	Cr+2	0	Cr	
+Cr(+3)	Cr+3	0	Cr	
+Cr(+6)	CrO4-2	0	Cr	
+Cd		Cd+2	0	Cd	112.411
+Cu	Cu+2	0	Cu	63.546
+Cu(+1)	Cu+1	0	Cu	
+Cu(+2)	Cu+2	0	Cu	
+E	e-	0	0	0
+Eu	Eu+3	0	Eu	151.965
+Eu(+2)	Eu+2	0	Eu	
+Eu(+3)	Eu+3	0	Eu	
+F	F-	0	F	18.9984
+Fe	Fe+2	0	Fe	55.847
+Fe(+2)	Fe+2	0	Fe	
+Fe(+3)	Fe+3	-2	Fe	
+Gd	Gd+3	0	Gd	157.25
+Gd(+3)	Gd+3	0	Gd	
+H	H+	-1	H	1.0079
+H(0)	H2	0	H	
+H(+1)	H+	-1	0	
+K	K+	0	K	39.0983
+Li	Li+	0	Li	6.941
+Mg	Mg+2	0	Mg	24.305
+Mn	Mn+2	0	Mn	54.938
+Mn(+2)	Mn+2	0	Mn	
+Mn(+3)	Mn+3	0	Mn	
+Mn(+6)	MnO4-2	0	Mn	
+Mn(+7)	MnO4-	0	Mn	
+Mo	MoO4-2	0	Mo	95.94
+N	NH3	1	N	14.0067
+N(-3)	NH3	1	N	
+N(0)	N2	0	N	
+N(+3)	NO2-	0	N	
+N(+5)	NO3-	0	N	
+Na	Na+	0	Na	22.9898
+Ni	Ni+2	0	Ni	58.69
+O	H2O	0	O	15.994
+O(-2)	H2O	0	0	
+O(0)	O2	0	O	
+P	HPO4-2	2	P	30.9738
+P(5)	HPO4-2	2	P	
+Pb      Pb+2    0	Pb	207.20 
+Pb(+2)	Pb+2	0	Pb
+Pb(+4)	Pb+4	0	Pb
+S	SO4-2	0	SO4	32.066
+S(-2)	HS-	1	S	
+S(+2)	S2O3-2	0	S	
+S(+3)	S2O4-2	0	S	
+S(+4)	SO3-2	0	S	
+S(+5)	S2O5-2	0	S	
+S(+6)	SO4-2	0	SO4	
+S(+7)	S2O8-2	0	S	
+S(+8)	HSO5-	0	S	
+Sc	Sc+3	0	Sc	44.9559
+Si	SiO2	0	SiO2	28.0855
+Sm	Sm+3	0	Sm	150.36
+Sm(+2)	Sm+2	0	Sm	
+Sm(+3)	Sm+3	0	Sm	
+Sr      Sr+2    0.0     Sr      87.62
+Th	Th+4	0	Th	232.0381
+Ti	Ti(OH)4	0	Ti	47.88
+U	UO2+2	0	U	238.0289
+U(+3)	U+3	0	U	
+U(+4)	U+4	0	U	
+U(+5)	UO2+	0	U	
+U(+6)	UO2+2	0	U	
+Zn	Zn+2	0	Zn	65.39
+
+
+
+SOLUTION_SPECIES
+
+#------------------
+# 31 basis species
+#------------------
+
+Al+3 = Al+3 
+	-llnl_gamma	9	
+	log_k		0
+	-delta_H	0		kJ/mol
+#	deltafH		-128.681	kcal/mol
+	-Vm   		-2.28 -17.1 10.9 -2.07 2.87 9 0 0 5.5e-3 1 # APP14, BH86
+
+B(OH)3 = B(OH)3 
+	-llnl_gamma	3	
+	log_k		0
+	-delta_H	0		kJ/mol
+#	deltafH		-256.82 	kcal/mol
+	-Vm 		7.0643 8.847 3.5844 -3.1451 -0.2 0 0 0 0 0 # SHS89
+
+Ca+2 = Ca+2 
+	-llnl_gamma	6	
+	log_k		0
+	-delta_H	0		kJ/mol
+#	deltafH		-129.8		kcal/mol
+	-Vm  		-0.3456 -7.252 6.149 -2.479 1.239 5 1.60 -57.1 -6.12e-3 1 # APP14
+
+Cd+2 =  Cd+2 
+	-llnl_gamma	5.0000	
+	log_k 0
+	-delta_H	0	kJ/mol	# Calculated enthalpy of reaction	Cd+2
+#	Enthalpy of formation:	-18.14 kcal/mol
+
+Cl- = Cl- 
+	-llnl_gamma	3	
+	log_k		0
+	-delta_H	0		kJ/mol
+#	deltafH		-39.933		kcal/mol
+	-Vm		4.465 4.801 4.325 -2.847 1.748 0 -0.331 20.16 0 1 # APP14
+
+Co+2 = Co+2 
+	-llnl_gamma	6	
+	log_k		0
+	-delta_H	0		kJ/mol
+#	deltafH		-13.9		kcal/mol
+	-Vm -1.2252 -8.9356 5.3191 -2.4095 1.47690 0 0 0 0 0 # SSW+97
+
+CrO4-2 = CrO4-2 
+	-llnl_gamma	4	
+	log_k		0
+	-delta_H	0		kJ/mol
+#	deltafH		-210.6		kcal/mol
+	-Vm		5.4891 5.6223 3.5382 -3.0113 3.00240 0 0 0 0 0 # SSW+97
+
+Cu+2 = Cu+2 
+	-llnl_gamma	6	
+	log_k		0
+	-delta_H	0		kJ/mol
+#	deltafH		15.7		kcal/mol
+	-Vm		-1.13 -10.5 7.29 -2.35 1.61 6 9.78e-2 0 3.42e-3 1 # APP14
+
+e- = e-
+
+Eu+3 = Eu+3 
+	-llnl_gamma	5	
+	log_k		0
+	-delta_H	0		kJ/mol
+#	deltafH		-144.7		kcal/mol
+	-Vm		-3.1037 -15.3599 11.7871 -2.144 2.3161 0 0 0 0 0 # SH88
+
+F- =  F- 
+	-llnl_gamma	3.5000
+	log_k		0
+	-delta_H	0		kJ/mol
+#	deltafH		-80.15 kcal/mol
+	-Vm		0.928 1.36 6.27 -2.84 1.84 0 0 -0.318 0 1 # APP14
+
+Fe+2 = Fe+2 
+	-llnl_gamma	6	
+	log_k		0
+	-delta_H	0		kJ/mol
+#	deltafH		-22.05		kcal/mol
+	-Vm		-0.3255 -9.687 1.536 -2.379 0.3033 6 -4.21e-2 39.7 0 1 # APP14
+
+Gd+3 = Gd+3 
+	-llnl_gamma	5	
+	log_k		0
+	-delta_H	0		kJ/mol
+#	deltafH		-164.2		kcal/mol
+	-Vm		-2.9771 -15.0506 11.6656 -2.1568 2.3265 0 0 0 0 0 # SH88
+
+H+ = H+ 
+	-llnl_gamma	9	
+	log_k		0
+	-delta_H	0		kJ/mol
+#	deltafH		-0		kJ/mol
+
+HCO3- = HCO3- 
+	-llnl_gamma	4	
+	log_k		0
+	-delta_H	0		kJ/mol
+#	deltafH		-164.898	kcal/mol
+	-Vm		7.5621 1.1505 1.2346 -2.8266 1.27330 0 0 0 0 0 # SH88
+
+HPO4-2 = HPO4-2 
+	-llnl_gamma	4	
+	log_k		0
+	-delta_H	0		kJ/mol
+#	deltafH		-308.815	kcal/mol
+	-Vm		3.6315 1.0857 5.3233 -2.8239 3.33630 0 0 0 0 0 # SH88
+
+K+ = K+ 
+	-llnl_gamma	3	
+	log_k		0
+	-delta_H	0		kJ/mol
+#	deltafH		-60.27		kcal/mol
+	-Vm		3.322 -1.473 6.534 -2.712 9.06e-2 3.5 0 29.7 0 1 # APP14
+
+Li+ = Li+ 
+	-llnl_gamma	6	
+	log_k		0
+	-delta_H	0		kJ/mol
+#	deltafH		-66.552		kcal/mol
+	-Vm		-0.419 -0.069 13.16 -2.78 0.416 0 0.296 -12.4 -2.74e-3 1.26 # APP14, E68 
+
+Mg+2 = Mg+2 
+	-llnl_gamma	8	
+	log_k		0
+	-delta_H	0		kJ/mol
+#	deltafH		-111.367	kcal/mol
+	-Vm		-1.410 -8.6 11.13 -2.39 1.332 5.5 1.29 -32.9 -5.86e-3 1 # APP14
+
+Mn+2 = Mn+2 
+	-llnl_gamma	6	
+	log_k		0
+	-delta_H	0		kJ/mol
+#	deltafH		-52.724		kcal/mol
+	-Vm		-1.10 -8.03 4.08 -2.45 1.4 6 8.07 0 -1.51e-2 0.118 # APP14
+
+MoO4-2 = MoO4-2 
+	-llnl_gamma	4.5	
+	log_k		0
+	-delta_H	0		kJ/mol
+#	deltafH		-238.5		kcal/mol
+	-Vm		6.9651 2.7095 18.6617 -2.8909 3.07770 0 0 0 0 0 # SSW+97
+
+NH3 = NH3 
+	-llnl_gamma	3	
+	log_k		0
+	-delta_H	0		kJ/mol
+#	deltafH		-19.44		kcal/mol
+	-Vm		5.0911 2.797 8.6248 -2.8946 -7.690e-2 0 0 0 0 0 # SHS89
+
+Na+ = Na+ 
+	-llnl_gamma	4	
+	log_k		0
+	-delta_H	0		kJ/mol
+#	deltafH		-57.433		kcal/mol
+	-Vm		2.28 -4.38 -4.1 -0.586 0.09 4 0.3 52 -3.33e-3 0.566 # APP14
+
+Ni+2 = Ni+2 
+	-llnl_gamma	6	
+	log_k		0
+	-delta_H	0		kJ/mol
+#	deltafH		-12.9		kcal/mol
+	-Vm		-1.6942 -11.9181 10.4344 -2.2863 1.50670 0 0 0 0 0 # SH88
+
+H2O = H2O 
+	-llnl_gamma	3	
+        log_k		0
+	-delta_H	0		kJ/mol
+#	deltafH		-68.317		kcal/mol
+
+SO4-2 = SO4-2 
+	-llnl_gamma	4	
+	log_k		0
+	-delta_H	0		kJ/mol
+#	deltafH		-217.4		kcal/mol
+	-Vm		8.0 2.3 -46.04 6.245 3.82 0 0 0 0 1 # APP14
+
+Sc+3 = Sc+3 
+	-llnl_gamma	9	
+	log_k		0
+	-delta_H	0		kJ/mol
+#	deltafH		-146.8		kcal/mol
+	-Vm		-2.1109 -12.9294 10.817 -2.2444 2.5003 0 0 0 0 0 # SSW+97
+
+SiO2 = SiO2 
+	-llnl_gamma	3	
+	log_k		0
+	-delta_H	0		kJ/mol
+#	deltafH		-209.775	kcal/mol
+	-Vm		1.9 1.7 20 -2.7 0.12910 0 0 0 0 0 # SHS89
+
+Sm+3 = Sm+3 
+	-llnl_gamma	9	
+	log_k		0
+	-delta_H	0		kJ/mol
+#	deltafH		-165.2		kcal/mol
+	-Vm		-3.2065 -15.6108 11.8857 -2.1337 2.2955 0 0 0 0 0 # SH88
+
+Th+4 = Th+4 
+	-llnl_gamma	11	
+	log_k		0
+	-delta_H	0		kJ/mol
+#	deltafH		-183.8		kcal/mol
+	-Vm		-4.2886 -18.25 12.9154 -2.0244 3.70930 0 0 0 0 0 # SSW+97
+
+Ti(OH)4 = Ti(OH)4 
+	-llnl_gamma	3	
+	log_k		0
+#	deltafH		-0		kcal/mol
+	-Vm		7.366874 10.21009 1.152964 -3.201004 0.01498566 0 0 0 0 0 # Ste01
+
+UO2+2 = UO2+2 
+	-llnl_gamma	4.5	
+	log_k		0
+	-delta_H	0		kJ/mol
+#	deltafH		-1019		kJ/mol
+	-Vm 3.0256 -4.1084 15.3326 -2.6091 1.40990 0 0 0 0 0 # SSW+97
+
+Zn+2 = Zn+2 
+	-llnl_gamma	6	
+	log_k		0
+	-delta_H	0		kJ/mol
+#	deltafH		-36.66		kcal/mol
+	-Vm		-1.96 -10.4 14.3 -2.35 1.46 5 -1.43 24 1.67e-2 1.11 # APP14
+
+Ba+2 =  Ba+2 
+	-llnl_gamma	5.0	
+	log_k 0
+	-delta_H	0	kJ/mol	# Calculated enthalpy of reaction	Ba+2
+#	Enthalpy of formation:	-128.5 kcal/mol
+
+Ce+3 =  Ce+3 
+	-llnl_gamma	9	
+	log_k 0
+	-delta_H	0	kJ/mol	# Calculated enthalpy of reaction	Ce+3
+#	Enthalpy of formation:	-167.4 kcal/mol
+
+Pb+2 =  Pb+2 
+	-llnl_gamma	4.5	
+	log_k 0
+	-delta_H	0	kJ/mol	# Calculated enthalpy of reaction	Pb+2
+#	Enthalpy of formation:	0.22 kcal/mol
+
+Sr+2 =  Sr+2 
+	-llnl_gamma	5.0	
+	log_k 0
+	-delta_H	0	kJ/mol	# Calculated enthalpy of reaction	Sr+2
+#	Enthalpy of formation:	-131.67 kcal/mol
+#-------------------
+# 40 Redox couples
+#-------------------
+
+2H2O = O2 + 4H+ + 4e-  
+	-CO2_llnl_gamma
+	log_k		-85.9951
+	-delta_H	559.543		kJ/mol
+#	deltafH		-2.9		kcal/mol
+	-analytic	38.0229 7.99407e-3 -2.7655e4 -1.4506e1 199838.45
+#	Range		0-350
+	-Vm		5.7889 6.3536 3.2528 -3.0417 -0.3943
+#	Extrapol	supcrt92
+#	Ref		SHS89
+
+SO4-2 + H+ = HS- + 2 O2  
+	-llnl_gamma	3.5    
+	log_k		-138.3169
+	-delta_H	869.226		kJ/mol
+#	deltafH		-3.85		kcal/mol
+	-analytic 2.6251e1 3.9525e-2 -4.5443e4 -1.1107e1 3.1843e5
+#	Range		0-350
+	-Vm		5.0119 4.9799 3.4765 -2.9849 1.44100
+#	Extrapol	supcrt92
+#	Ref		SH88
+
+.5 O2 + 2 HS- = S2-2 + H2O
+	-llnl_gamma	4.0    
+	log_k		33.2673
+#	deltafH		-0		kcal/mol
+	-analytic	0.21730e2 -0.12307e-2 0.10098e5 -0.88813e1 0.15757e3
+	-mass_balance	S(-2)2
+#	Range		0-350
+	-Vm 5.5797 5.8426 3.4536 -3.0205 3.10830
+#	Extrapol	supcrt92
+#	Ref		SH88
+
+2 H+ + 2 SO3-2  = S2O3-2 + O2 + H2O
+	-llnl_gamma	4.0    
+	log_k		-40.2906
+#	deltafH		-0		kcal/mol
+	-analytic	0.77679e2 0.65761e-1 -0.15438e5 -0.34651e2 -0.24092e3
+#	Range		0-350
+	-Vm		6.6685 12.4951 -7.7281 -3.2955 2.96940
+#	Extrapol	supcrt92
+#	Ref		SH88
+
+H+ + HCO3- + H2O = CH4 + 2 O2
+	-llnl_gamma	3.0    
+	log_k		-144.1412
+	-delta_H	863.599		kJ/mol
+#	deltafH		-21.01		kcal/mol
+	-analytic	-0.41698e2 0.36584e-1 -0.40675e5 0.93479e1 -0.63468e3
+#	Range		0-350
+	-Vm		6.7617 8.7279 2.3212 -3.1397 -0.31790
+#	Extrapol	supcrt92
+#	Ref		SH90
+
+2 H+ + 2 HCO3- + H2O = C2H6 + 3.5 O2
+	-llnl_gamma	3.0    
+	log_k		-228.6072
+#	deltafH		-0		kcal/mol
+	#analytic	-0.10777e2 0.72105e-1 -0.67489e5 -0.13915e2 -0.10531e4
+	-analytic	-491.3 1.148 -10004 0 0 -8.06e-4 # !!! Using CHNOSZ, discrepant with above expression unless the first term is -0.10777e2 instead of 0.10777e2
+#	Range		0-350
+	-Vm		8.75 13.1051 1.6258 -3.3207 -0.06270
+#	Extrapol	supcrt92
+#	Ref		SH90
+
+2 H+ + 2 HCO3- = C2H4 + 3 O2
+	-llnl_gamma	3.0
+	log_k		-254.5034
+	-delta_H	1446.6		kJ/mol
+#	deltafH		24.65		kcal/mol
+	#analytic	-0.30329e2 0.71187e-1 -0.73140e5
+	-analytic	6e-2 3.60e-2 -7.17e4
+#	Range		0-350
+	-Vm		7.856 12.6391 -1.8737 -3.3014 -0.4
+#	Extrapol	supcrt92
+#	Ref		SH90
+
+HCO3- + H+ = CO + H2O + 0.5 O2 
+	-llnl_gamma	3.0    
+	log_k		-41.7002
+	-delta_H	277.069		kJ/mol
+#	deltafH		-28.91		kcal/mol
+	-analytic	1.0028e2 4.6877e-2 -1.8062e4 -4.0263e1 3.8031e5
+#	Range		0-350
+	-Vm		6.2373 7.4498 2.8184 -3.0869 -0.37150
+#	Extrapol	supcrt92
+#	Ref		SM93
+ 
+Cl- + 0.5 O2 = ClO-   
+	-llnl_gamma	4.0    
+	log_k		-15.1014
+	-delta_H	66.0361		kJ/mol
+#	deltafH		-25.6		kcal/mol
+	-analytic	6.1314e1 3.4812e-3 -6.0952e3 -2.3043e1 -9.5128e1
+#	Range		0-350
+	-Vm		2.3599 -2.0164 6.5356 -2.6955 1.47670
+#	Extrapol	supcrt92
+#	Ref		SSW+97, SH88
+
+O2 + Cl- = ClO2-   
+	-llnl_gamma	4.0    
+	log_k		-23.108
+	-delta_H	112.688		kJ/mol
+#	deltafH		-15.9		kcal/mol
+	-analytic	3.3638e0 -6.1675e-3 -4.9726e3 -2.0467e0 -2.5769e5
+#	Range		0-350
+	-Vm		5.2163 4.958 3.7949 -2.9839 1.2637
+#	Extrapol	supcrt92
+#	Ref		SSW+97, SH88
+
+1.5 O2 + Cl- = ClO3-   
+	-llnl_gamma	3.5    
+	log_k		-17.2608
+	-delta_H	81.3077		kJ/mol
+#	deltafH		-24.85		kcal/mol
+	-analytic	2.8852e1 -4.8281e-3 -4.6779e3 -1.0772e1 -2.0783e5
+#	Range		0-350
+	-Vm		7.1665 9.7172 1.9307 -3.1807 1.0418
+#	Extrapol	supcrt92
+#	Ref		SH88
+
+2 O2 + Cl- = ClO4-   
+	-llnl_gamma	3.5    
+	log_k		-15.7091
+	-delta_H	62.0194		kJ/mol
+#	deltafH		-30.91		kcal/mol
+	-analytic	7.0280e1 -6.8927e-5 -5.5690e3 -2.6446e1 -1.6596e5
+#	Range		0-350
+	-Vm 8.1411 15.5654 -7.8077 -3.4224 0.9699
+#	Extrapol	supcrt92
+#	Ref		SSW+97, SH88
+
+H+ + Co+2 + 0.25 O2 = Co+3 + 0.5 H2O 
+	-llnl_gamma	5.0    
+	log_k		-11.4845
+	-delta_H	10.3198		kJ/mol
+#	deltafH		22		kcal/mol
+	-analytic	-2.2827e1 -1.2222e-2 -7.2117e2 7.0306 -1.1247e1
+#	Range		0-350
+	-Vm		-2.8678 -14.7777 11.5439 -2.1680 2.6901
+#	Extrapol	supcrt92
+#	Ref		SSW+97, SH88
+
+4 H+ + CrO4-2 = Cr+2 + 2 H2O + O2 
+	-llnl_gamma	4.5    
+	log_k		-21.6373
+	-delta_H	153.829		kJ/mol
+#	deltafH		-34.3		kcal/mol
+	-analytic	6.9003e1 6.2884e-2 -6.9847e3 -3.4720e1 -1.0901e2
+#	Range		0-350
+	-Vm		-0.8036 -9.74 9.5688 -2.3762 1.4287 # SSW+97
+#	Extrapol	supcrt92, 64cri/cob
+#	Ref		SSW+97, 76del/hal differ by 2 log K at 0C, 0.7 log K at 300C 
+
+5 H+ + CrO4-2 = Cr+3 + 2.5 H2O + 0.75 O2 
+	-llnl_gamma	9.0    
+	log_k		8.3842
+	-delta_H	-81.0336	kJ/mol
+#	deltafH		-57		kcal/mol
+	-analytic	5.1963e1 6.0932e-2 5.4256e3 -3.2290e1 8.4645e1
+#	Range		0-350
+	-Vm		-2.7824 -14.5709 11.4661 -2.1765 2.7403
+#	Extrapol	supcrt92, 64cri/cob
+#	Ref		SSW+97, 76del/hal differ by 1.5 log K at 0C, 0.8 log K at 300C
+ 
+Cu+2 + 0.5 H2O = Cu+ + H+ + 0.25 O2 
+	-llnl_gamma	4.0    
+	log_k		-18.7704
+	-delta_H	145.877		kJ/mol
+#	deltafH		17.132		kcal/mol
+	-analytic	3.7909e1 1.3731e-2 -8.1506e3 -1.3508e1 -1.2719e2
+#	Range		0-350
+	-Vm		0.807 -5.804 8.0165 -2.5390 0.40460
+#	Extrapol	supcrt92
+#	Ref		SSW+97, SH88
+ 
+Eu+3 + 0.5 H2O = Eu+2 + H+ + 0.25 O2 
+	-llnl_gamma	4.5    
+	log_k		-27.5115
+	-delta_H	217.708		kJ/mol
+#	deltafH		-126.1		kcal/mol
+	-analytic	3.0300e1 1.4126e-2 -1.2319e4 -9.0585e0 1.5289e5
+#	Range		0-350
+	-Vm		0.0407 -7.6776 8.7578 -2.4615 1.0929
+#	Extrapol	supcrt92
+#	Ref		SSW+97, SH88
+
+H+ + Fe+2 + 0.25 O2 = Fe+3 + 0.5 H2O 
+	-llnl_gamma	9.0    
+	log_k		8.4899
+	-delta_H	-97.209		kJ/mol
+#	deltafH		-11.85		kcal/mol
+	-analytic	-1.7808e1 -1.1753e-2 4.7609e3 5.5866 7.4295e1
+#	Range		0-350
+	-Vm		-2.4256 -13.6961 11.1141 -2.2127 2.58120
+#	Extrapol	supcrt92
+#	Ref		SSW+97, SH88
+ 
+H2O = H2 + 0.5 O2   
+	-CO2_llnl_gamma
+	log_k		-46.1066
+	-delta_H	275.588		kJ/mol
+#	deltafH		-1		kcal/mol
+	-analytic	6.6835e1 1.7172e-2 -1.8849e4 -2.4092e1 4.2501e5
+#	Range		0-350
+	-Vm		5.1427 4.7758 3.8729 -2.9764 -0.209
+#	Extrapol	supcrt92
+#	Ref		SHS89
+
+SO4-2 + H+ + 0.5 O2 = HSO5-  
+	-llnl_gamma	4.0    
+	log_k		-17.2865
+	-delta_H	140.038		kJ/mol
+#	deltafH		-185.38		kcal/mol
+	-analytic	5.9944e1 3.0904e-2 -7.7494e3 -2.4420e1 -1.2094e2
+#	Range		0-350
+	-Vm		8.9391 14.043 0.2349 -3.3594 0.86110
+#	Extrapol	supcrt92
+#	Ref		SSW+97, SH88
+ 
+Mn+2 + H+ + 0.25 O2 = Mn+3 + 0.5 H2O 
+	-llnl_gamma	5.0    
+	log_k		-4.0811
+	-delta_H	-65.2892	kJ/mol
+#	deltafH		-34.895		kcal/mol
+	-analytic	3.8873e1 1.7458e-2 2.0757e3 -2.2274e1 3.2378e1
+#	Range		0-350
+	-Vm		-2.932 -14.934 11.6041 -2.1615 2.70250
+#	Extrapol	supcrt92, 64cri/cob
+#	Ref		SSW+97, 76mac match
+
+2 H2O + O2 + Mn+2 = MnO4-2 + 4 H+ 
+	-llnl_gamma	4.0    
+	log_k		-32.4146
+	-delta_H	151.703		kJ/mol
+#	deltafH		-156		kcal/mol
+	-analytic	-1.0407e1 -4.6464e-2 -1.0515e4 1.0943e1 -1.6408e2
+#	Range		0-350
+	-Vm		5.6596 6.0368 3.3786 -3.0285 2.98030
+#	Extrapol	supcrt92
+#	Ref		SSW+97, SH88
+
+2 NH3 + 1.5 O2 = N2 + 3 H2O  
+	-llnl_gamma	3.0    
+	log_k		116.4609
+	-delta_H	-687.08		kJ/mol
+#	deltafH		-2.495		kcal/mol
+	-analytic	-8.2621e1 -1.4671e-2 4.0068e4 2.9090e1 -2.5924e5
+#	Range		0-350
+	-Vm		6.2046 7.3685 2.8539 -3.0836 -0.34680
+#	Extrapol	supcrt92
+#	Ref		SHS89
+
+1.5 O2 + NH3 = NO2- + H+ + H2O 
+	-llnl_gamma	3.0    
+	log_k		+46.8653
+	-delta_H	-290.901	kJ/mol
+#	deltafH		-25		kcal/mol
+	-analytic	-1.7011e1 -3.3459e-2 1.3999e4 1.1078e1 -4.8255e4
+#	Range		0-350
+	-Vm		5.5864 5.859 3.4472 -3.0212 1.18470
+#	Extrapol	supcrt92
+#	Ref		SH88
+
+2 O2 + NH3 = NO3- + H+ + H2O 
+	-llnl_gamma	3.0    
+	log_k		62.1001
+	-delta_H	-387.045	kJ/mol
+#	deltafH		-49.429		kcal/mol
+	-analytic	-3.9468e1 -3.9697e-2 2.0614e4 1.8872e1 -2.1917e5
+#	Range		0-350
+	-Vm		7.3161 6.7824 -4.6838 -3.0594 1.09770
+#	Extrapol	supcrt92
+#	Ref		SH88
+
+2 H+ + 2 SO3-2 = S2O4-2 + .5 O2 + H2O
+	-llnl_gamma	5.0    
+	log_k		-25.2076
+#	deltafH		-0		kcal/mol
+	-analytic	-2.3172e2 2.0393e-3 -7.1011 8.3239e1 9.4155e-1
+#	Range		0-350
+	-Vm		6.6784 8.528 2.3917 -3.1314 2.87720
+#	Extrapol	supcrt92
+#	Ref		SSW+97
+
+2 SO3-2 + .5 O2 + 2 H+ = S2O6-2 + H2O
+	-llnl_gamma	4.0    
+	log_k		41.8289
+#	deltafH		-0		kcal/mol
+	-analytic	0.14458e3 0.61449e-1 0.71877e4 -0.58657e2 0.11211e3
+#	Range		0-350
+	-Vm		8.2257 12.3054 0.9087 -3.2876 2.75870
+#	Extrapol	supcrt92
+#	Ref		SSW+97
+
+2 SO3-2 + 1.5 O2 + 2 H+ = S2O8-2 + H2O
+	-llnl_gamma	4.0    
+	log_k		70.7489
+#	deltafH		-0		kcal/mol
+	-analytic	0.18394e3 0.60414e-1 0.13864e5 -0.71804e2 0.21628e3
+#	Range		0-350
+	-Vm		13.3622 24.8454 -4.0153 -3.8061 2.32810
+#	Extrapol	supcrt92
+#	Ref		SH88
+
+O2 + H+ + 3 HS- = S3-2 + 2 H2O
+	-llnl_gamma	4.0    
+	log_k		79.3915
+#	deltafH		-0		kcal/mol
+	-analytic	-0.51626e2 0.70208e-2 0.31797e5 0.11927e2 -0.64249e6
+	-mass_balance	S(-2)3
+#	Range		0-350
+	-Vm		6.7661 8.7396 2.315 -3.1403 2.97490
+#	Extrapol	supcrt92
+#	Ref		SH88
+
+3 SO3-2 + 4 H+ = S3O6-2 + .5 O2 + 2 H2O
+	-llnl_gamma	4.0    
+	log_k		-6.2316
+#	deltafH		-0		kcal/mol
+	-analytic	0.23664e3 0.12702 -0.10110e5 -0.99715e2 -0.15783e3
+#	Range		0-350
+	-Vm		8.4155 12.7691 0.7268 -3.3068 2.71310
+#	Extrapol	supcrt92
+#	Ref		SSW+97
+
+1.5 O2 + 2 H+ + 4 HS- = S4-2 + 3 H2O
+	-llnl_gamma	4.0    
+	log_k		125.2958
+#	deltafH		-0		kcal/mol
+	-analytic	0.20875e3 0.58133e-1 0.33278e5 -0.85833e2 0.51921e3
+	-mass_balance	S(-2)4
+#	Range		0-350
+	-Vm 7.9381 11.6012 1.1902 -3.2586 2.83900
+#	Extrapol	supcrt92
+#	Ref		SH88
+
+4 SO3-2 + 6 H+  = S4O6-2 + 1.5 O2 + 3 H2O
+	-llnl_gamma	4.0    
+	log_k		-38.3859
+#	deltafH		-0		kcal/mol
+	-analytic	0.32239e3 0.19555 -0.23617e5 -0.13729e3 -0.36862e3
+#	Range		0-350
+	-Vm		10.2672 17.2902 -1.0502 -3.4937 2.28050
+#	Extrapol	supcrt92
+#	Ref		SSW+97
+
+2 O2 + 3 H+ + 5 HS- = S5-2 + 4 H2O
+	-llnl_gamma	4.0    
+	log_k		170.9802
+#	deltafH		-0		kcal/mol
+	-analytic	0.30329e3 0.88033e-1 0.44739e5 -0.12471e3 0.69803e3
+	-mass_balance	S(-2)5
+#	Range		0-350
+	-Vm		9.1107 14.4645 0.0649 -3.3770 2.70510
+#	Extrapol	supcrt92
+#	Ref		SH88
+
+5 SO3-2 + 8 H+ = S5O6-2 + 2.5 O2 + 4 H2O
+	-llnl_gamma	4.0    
+	log_k		-99.4206
+#	deltafH		-0		kcal/mol
+	-analytic	0.42074e3 0.25833 -0.43878e5 -0.18178e3 -0.68480e3
+#	Range		0-350
+	-Vm		8.8725 13.8806 0.2986 -3.3527 2.60760
+#	Extrapol	supcrt92
+#	Ref		SSW+97
+
+H+ + HCO3- + HS- + NH3 = SCN- + 3 H2O
+	-llnl_gamma	3.5    
+	log_k		3.0070
+#	deltafH		-0		kcal/mol
+	-analytic	0.16539e3 0.49623e-1 -0.44624e4 -0.65544e2 -0.69680e2
+#	Range		0-350
+	-Vm		7.0244 9.3687 2.0708 -3.1662 1.10730
+#	Extrapol	supcrt92, 64cri/cob
+#	Ref		SSW+97, 92gre/fug match
+
+SO4-2 = SO3-2 + 0.5 O2   
+	-llnl_gamma	4.5    
+	log_k		-46.6244
+	-delta_H	267.985		kJ/mol
+#	deltafH		-151.9		kcal/mol
+	-analytic	-1.3771e1 6.5102e-4 -1.3330e4 4.7164 -2.0800e2
+#	Range		0-350
+	-Vm		2.4632 -1.7691 6.4494 -2.7058 3.321
+#	Extrapol	supcrt92
+#	Ref		SSW+97, SH88
+
+Sm+3 + 0.5 H2O = Sm+2 + H+ + 0.25 O2 
+	-llnl_gamma	4.5    
+	log_k		-47.9624
+	-delta_H	326.911		kJ/mol
+#	deltafH		-120.5		kcal/mol
+	-analytic	-1.0217e1 7.7548e-3 -1.6285e4 5.4711 9.1931e4
+#	Range		0-350
+	-Vm		-0.0353 -7.8592 8.8194 -2.454 1.1512
+#	Extrapol	supcrt92
+#	Ref		SSW+97, SH88
+
+UO2+2 + H+ = U+3 + 0.75 O2 + 0.5 H2O 
+	-llnl_gamma	5.0    
+	log_k		-64.8028
+	-delta_H	377.881		kJ/mol
+#	deltafH		-489.1		kJ/mol
+	-analytic	2.5133e1 6.4088e-3 -2.2542e4 -8.1423 3.4793e5
+#	Range		0-350
+	-Vm		-2.8438 -14.722 11.528 -2.1703 2.27520
+#	Extrapol	supcrt92, 64cri/cob
+#	Ref		SSW+97, 92gre/fug match
+
+2 H+ + UO2+2 = U+4 + H2O + 0.5 O2 
+	-llnl_gamma	5.5    
+	log_k		-33.9491
+	-delta_H	135.895		kJ/mol
+#	deltafH		-591.2		kJ/mol
+	-analytic	4.4837e1 1.0129e-2 -1.1787e4 -1.9194e1 4.6436e5
+#	Range		0-350
+	-Vm		-4.2836 -18.2319 12.8955 -2.0252 3.68350 # SSW+97
+#	Extrapol	supcrt92, 64cri/cob
+#	Ref		SSW+97, 92gre/fug match
+
+UO2+2 + 0.5 H2O = UO2+ + H+ + 0.25 O2 
+	-llnl_gamma	4.0    
+	log_k		-20.0169
+	-delta_H	133.759		kJ/mol
+#	deltafH		-1025.13	kJ/mol
+	-analytic	8.0480 9.5845e-3 -6.5994e3 -3.5515 -1.0298e2
+#	Range		0-350
+	-Vm		3.3767 0.4614 5.5725 -2.7980 0.63880 # SSW+97
+#	Extrapol	supcrt92, 64cri/cob
+#	Ref		SSW+97, 92gre/fug match
+
+#---------------------------
+# 156 other aqueous species
+#---------------------------
+
+2 CH3COOH + Al+3 = Al(CH3COO)2+ + 2 H+
+	-llnl_gamma	4.0    
+	log_k		-5.595
+	-delta_H	-46.8566	kJ/mol
+#	deltafH		-372.08		kcal/mol
+	-analytic	-4.2528e1 2.1431e-3 3.1658e2 1.1585e1 5.8604e5
+#	Range		0-350
+	-Vm		8.9971 14.1844 0.1805 -3.3653 1.39180
+#	Extrapol	supcrt92
+#	Ref		SK93, differ by 2.2 log K at 0C, 1 log K at 300C
+ 
+4 H2O + Al+3 = Al(OH)4- + 4 H+
+	-llnl_gamma	4.0    
+	log_k		-22.8833
+	-delta_H	180.899		kJ/mol
+#	deltafH		-222.079	kcal/mol
+	-analytic	1.0803e1 -3.4379e-3 -9.7391e3 0e0 0e0
+#	Range		0-350
+	-Vm		3.7221 3.9954 -1.5879 -2.9441 1.74180
+#	Extrapol	supcrt92
+#	Ref		SSW+97, 95pok/hel match
+
+H2O + Al+3 = Al(OH)+2 + H+
+	-llnl_gamma	4.5    
+	log_k		-4.9571
+	-delta_H	49.798		kJ/mol
+#	deltafH		-185.096	kcal/mol
+	-analytic	-2.6224e-1 8.8816e-3 -1.8686e3 -4.3195e-1 -2.9158e1
+#	Range		0-350
+	-Vm		-1.46 -11.4 10.2 -2.31 1.67 5.4 0 0 0 1 # APP14, BH86
+#	Extrapol	supcrt92
+#	Ref		SSW+97, 95pok/hel match
+
+B(OH)3 = BO2- + H+ + H2O
+	-llnl_gamma	4.0    
+	log_k		-9.2449
+	-delta_H	16.3302		kJ/mol
+#	deltafH		-184.6		kcal/mol
+	-analytic	-1.0500e2 -3.3447e-2 1.4706e3 4.0724e1 2.2978e1
+#	Range		0-350
+	-Vm		-2.2428 -6.2065 -6.3216 -2.5224 1.75950
+#	Extrapol	supcrt92
+#	Ref		SH88
+ 
+HCO3- + H+ = CO2 + H2O
+	-CO2_llnl_gamma
+	log_k		6.3447
+	-delta_H	-9.7027		kJ/mol
+#	deltafH		-98.9		kcal/mol
+	-analytic	-1.0534e1 2.1746e-2 2.5216e3 7.9125e-1 3.9351e1
+#	Range		0-350
+	-Vm		6.2466 7.4711 2.8136 -3.0879 -0.1934
+#	Extrapol	supcrt92
+#	Ref		SSW01, SHS89
+
+HCO3- = CO3-2 + H+
+	-llnl_gamma	4.5    
+	log_k		-10.3288
+	-delta_H	14.6984		kJ/mol
+#	deltafH		-161.385	kcal/mol
+	-analytic	-6.9958e1 -3.3526e-2 -7.0846e1 2.8224e1 -1.0849
+#	Range		0-350
+	-Vm		2.8524 -3.9844 6.4142 -2.6143 3.39140
+#	Extrapol	supcrt92
+#	Ref		SH88
+
+NH3 + HCO3- = CN- + 2 H2O + 0.5 O2 
+	-llnl_gamma	3.0    
+	log_k		-56.0505
+	-delta_H	344.151		kJ/mol
+#	deltafH		36		kcal/mol
+	-analytic	-1.1174e1 3.8167e-3 -1.7063e4 4.5349e0 -2.6625e2
+#	Range		0-350
+	-Vm		5.4714 5.5813 3.5497 -3.0096 1.29000
+#	Extrapol	supcrt92
+#	Ref		SSW+97, SH88
+
+HCO3- + H+ = HCOOH + 0.5 O2
+	-llnl_gamma	3.0		# EQ3/6 data0.sup
+	log_k		-39.0524
+	-analytic	-16.6 0.041 -10000 0 0 -1.205e-5
+#	Range		0-350
+	-Vm		6.3957 7.7713 2.8318 -3.1002 -0.33
+#	Extrapol	supcrt92
+#	Ref		Sho95
+
+HCOOH = HCOO- + H+
+	-llnl_gamma	3.5		# EQ3/6 data0.sup
+	log_k		-3.752994
+	-analytic	-6.456 0.01694 0 0 0 -2.71e-5
+#	Range		0-350
+	-Vm		5.7842 4.7242 7.363 -2.9742 1.3003
+#	Extrapol	supcrt92
+#	Ref		Sho95
+
+2 HCO3- + 2 H+ = CH3COOH + 2 O2
+	-llnl_gamma	3.0		# EQ3/6 data0.sup
+	log_k		-141.99219
+	-analytic	-6.037 0.0104 -42362 0 0 3.604e-5
+#	Range		0-350
+	-Vm		11.6198 5.218 2.5088 -2.9946 -0.15
+#	Extrapol	supcrt92
+#	Ref		Sho95
+
+CH3COOH = CH3COO- + H+ 
+	-llnl_gamma	4.5         
+	log_k		-4.7572
+#	deltafH		-0		kcal/mol
+	-analytic	-0.96597e2 -0.34535e-1 0.19753e4 0.38593e2 0.30850e2
+#	Range		0-350
+	-Vm		7.7525 8.6996 7.5825 -3.1385 1.31820
+#	Extrapol	supcrt92
+#	Ref		Sho95
+
+2 NH3 + HCO3- + H+ = CO(NH2)2 + 2 H2O
+	-llnl_gamma	3.0		# EQ3/6 data0.sup
+	log_k		6.631821
+	-analytic	15.98 -4.41e-2 0 0 0 4.25e-5
+#	Range		0-350
+	-Vm		7.7158 7.3031 10.9353 -3.0808 -0.3006
+#	Extrapol	supcrt92
+#	Ref		SM93
+
+3 H+ + 3 HCO3- + H2O = C3H8 + 5 O2
+	-llnl_gamma	3.0		# thermo.com.V8.R6+.tdat
+	log_k		-363.088
+	-analytic	-8.04e2 1.877 0 0 0 -1.33e-3
+#	Range		0-350
+	-Vm		10.768 17.6785 -0.5878 -3.5097 -0.165
+#	Extrapol	supcrt92
+#	Ref		SH90
+
+H+ + HCO3- + H2O = CH3OH + 1.5 O2
+	-llnl_gamma	3.0		# EQ3/6 data0.sup
+	log_k		-117.9046
+	-analytic	-262.5446137 6.159125942e-1 0 0 0 -4.375362728e-4
+#	Range		0-350
+	-Vm		6.9383 5.5146 11.4018 -3.0069 -0.14760
+#	Extrapol	supcrt92
+#	Ref		SH90
+
+H2O + 2 HCO3- + 2 H+ = CH3CH2OH + 3 O2
+	-llnl_gamma	3.0		# EQ3/6 data0.sup
+	log_k		-224.1415
+	-analytic	-423.8 0.989 -10003 0 0 -6.93e-4
+#	Range		0-350
+	-Vm		9.2333 9.9581 12.1445 -3.1906 -0.2037
+#	Extrapol	supcrt92
+#	Ref		SH90
+
+HCO3- + H+ = CH2O + O2
+	-llnl_gamma	3.0		# EQ3/6 data0.sup
+	log_k		-86.57248
+	-analytic	-17.3 0.0404 -24072 0 0 -6.57e-6
+#	Range		0-350
+	-Vm		5.3113 5.3139 3.3901 -2.9986 -0.3984
+#	Extrapol	supcrt92
+#	Ref		SS93
+
+2 CH3COOH + Ca+2 = Ca(CH3COO)2 + 2 H+
+	-llnl_gamma	3.0    
+	log_k		-7.3814
+	-delta_H	-2.7196		kJ/mol
+#	deltafH		-362.65		kcal/mol
+	-analytic	-1.0320e1 4.0012e-3 -3.6281e3 2.4421 7.0175e5
+#	Range		0-350
+	-Vm		12.9911 23.9379 -3.6556 -3.7685 -0.03
+#	Extrapol	supcrt92
+#	Ref		SK93
+ 
+Ca+2 + CH3COOH = CaCH3COO+ + H+
+	-llnl_gamma	4.0    
+	log_k		-3.8263
+	-delta_H	1.17152		kJ/mol
+#	deltafH		-245.62		kcal/mol
+	-analytic	-8.8826 3.1672e-3 -1.0764e3 2.0526 2.3599e5
+#	Range		0-350
+	-Vm		5.9002 6.6232 3.1505 -3.0527 0.36360
+#	Extrapol	supcrt92
+#	Ref		SK93
+
+HCO3- + Ca+2 = CaCO3 + H+
+	-llnl_gamma	3.0    
+	log_k		-7.0017
+	-delta_H	30.5767		kJ/mol
+#	deltafH		-287.39		kcal/mol
+	-analytic	2.3045e2 5.5350e-2 -8.5056e3 -9.1096e1 -1.3279e2
+#	Range		0-350
+	-Vm		-0.3907 -8.7325 9.1753 -2.4179 -0.038
+#	Extrapol	supcrt92
+#	Ref		SSH97
+
+Cl- + Ca+2 = CaCl+
+	-llnl_gamma	4.0    
+	log_k		-0.6956
+	-delta_H	2.02087		kJ/mol
+#	deltafH		-169.25		kcal/mol
+	-analytic	8.1498e1 3.8387e-2 -1.3763e3 -3.5968e1 -2.1501e1
+#	Range		0-350
+	-Vm		2.7148 -1.1497 6.1949 -2.7314 0.48620
+#	Extrapol	supcrt92
+#	Ref		SSH97 differ by 0.3 log K at 0C, 1.2 log K at 300C
+
+2 Cl- + Ca+2 = CaCl2
+	-llnl_gamma	3.0    
+	log_k		-0.6436
+	-delta_H	-5.8325		kJ/mol
+#	deltafH		-211.06		kcal/mol
+	-analytic	1.8178e2 7.6910e-2 -3.1088e3 -7.8760e1 -4.8563e1
+#	Range		0-350
+	-Vm		6.2187 7.4058 2.8322 -3.0851 -0.038
+#	Extrapol	supcrt92
+#	Ref		SSH97
+ 
+SO4-2 + Ca+2 = CaSO4
+	-llnl_gamma	3.0    
+	log_k		2.1111
+	-delta_H	5.4392		kJ/mol
+#	deltafH		-345.9		kcal/mol
+	-analytic	2.8618e2 8.4084e-2 -7.6880e3 -1.1449e2 -1.2005e2
+#	Range		0-350
+	-Vm		2.7910 -.9666 6.1300 -2.7390 -.0010 # phreeqc.dat, SSH97
+#	Extrapol	supcrt92
+#	Ref		SSH97
+
+2 CH3COOH + Co+2 = Co(CH3COO)2 + 2 H+
+	-llnl_gamma	3.0    
+	log_k		-7.1468
+	-delta_H	-22.4262	kJ/mol
+#	deltafH		-251.46		kcal/mol
+	-analytic	-2.0661e1 2.9014e-3 -2.2146e3 5.1702 6.4968e5
+#	Range		0-350
+	-Vm		11.9141 21.312 -2.6321 -3.6599 3.49629
+#	Extrapol	supcrt92
+#	Ref		SK93
+
+3 CH3COOH + Co+2 = Co(CH3COO)3- + 3 H+
+	-llnl_gamma	4.0    
+	log_k		-11.281
+	-delta_H	-48.2415	kJ/mol
+#	deltafH		-373.73		kcal/mol
+	-analytic	6.3384e1 -4.0669e-3 -1.4715e4 -1.9518e1 2.1524e6
+#	Range		0-350
+	-Vm		20.3474 41.8989 -10.7127 -4.5110 1.47140
+#	Extrapol	supcrt92
+#	Ref		SK93
+
+Co+2 + CH3COOH = CoCH3COO+ + H+
+	-llnl_gamma	4.0    
+	log_k		-3.2985
+	-delta_H	-8.70272	kJ/mol
+#	deltafH		-132.08		kcal/mol
+	-analytic	-5.4858 1.9147e-3 -1.1292e3 9.0555e-1 2.8223e5
+#	Range		0-350
+	-Vm		5.0294 4.4992 3.9806 -2.9649 0.64720
+#	Extrapol	supcrt92
+#	Ref		SK93
+
+Co+2 + Cl- = CoCl+
+	-llnl_gamma	4.0    
+	log_k		0.1547
+	-delta_H	1.71962		kJ/mol
+#	deltafH		-53.422		kcal/mol
+	-analytic	1.5234e2 5.6958e-2 -3.3258e3 -6.3849e1 -5.1942e1
+#	Range		0-350
+	-Vm	1.8028 -3.3766 7.0702 -2.6394 0.71910
+#	Extrapol	supcrt92, 64cri/cob
+#	Ref		SSW+97, 74nau/ryz match
+ 
+2 H+ + 2 CrO4-2 = Cr2O7-2 + H2O
+	-llnl_gamma	4.0    
+	log_k		14.5192
+	-delta_H	-13.8783	kJ/mol
+#	deltafH		-356.2		kcal/mol
+	-analytic	1.3749e2 6.5773e-2 -7.9472e2 -5.6525e1 -1.2441e1
+#	Range		0-350
+	-Vm		12.4303 22.568 -3.1161 -3.7119 2.12160
+#	Extrapol	supcrt92
+#	Ref		SSW+97, SH88
+
+2 CH3COOH + Cu+2 = Cu(CH3COO)2 + 2 H+
+	-llnl_gamma	3.0    
+	log_k		-5.8824
+	-delta_H	-25.899		kJ/mol
+#	deltafH		-222.69		kcal/mol
+	-analytic	-2.6689e1 1.8048e-3 -1.8244e3 7.7008 6.5408e5
+#	Range		0-350
+	-Vm		11.8801 21.2264 -2.5925 -3.6564 -0.03
+#	Extrapol	supcrt92
+#	Ref		SK93
+
+2 CH3COOH + Cu+ = Cu(CH3COO)2- + 2 H+
+	-llnl_gamma	4.0    
+	log_k		-9.2139
+	-delta_H	-19.5476	kJ/mol
+#	deltafH		-219.74		kcal/mol
+	-analytic	-3.2712e2 -5.9087e-2 1.1386e4 1.2017e2 1.7777e2
+#	Range		0-350
+	-Vm		15.0715 29.0205 -5.6592 -3.9786 1.06910
+#	Extrapol	supcrt92
+#	Ref		SK93
+
+3 CH3COOH + Cu+2 = Cu(CH3COO)3- + 3 H+
+	-llnl_gamma	4.0    
+	log_k		-9.3788
+	-delta_H	-53.2205	kJ/mol
+#	deltafH		-345.32		kcal/mol
+	-analytic	3.9475e1 -6.2867e-3 -1.3233e4 -1.0643e1 2.1121e6
+#	Range		0-350
+	-Vm		20.2654 41.7019 -10.6422 -4.5029 1.3408
+#	Extrapol	supcrt92
+#	Ref		SK93
+ 
+Cu+ + CH3COOH = CuCH3COO + H+
+	-llnl_gamma	3.0    
+	log_k		-4.4274
+	-delta_H	-4.19237	kJ/mol
+#	deltafH		-99.97		kcal/mol
+	-analytic	6.3784 -4.5464e-4 -1.9995e3 -2.8359 2.7224e5
+#	Range		0-350
+	-Vm		7.3009 10.0483 1.7946 -3.1943 -0.03
+#	Extrapol	supcrt92
+#	Ref		SK93
+
+Cu+2 + CH3COOH = CuCH3COO+ + H+
+	-llnl_gamma	4.0    
+	log_k		-2.5252
+	-delta_H	-11.3805	kJ/mol
+#	deltafH		-103.12		kcal/mol
+	-analytic	-1.4930e1 5.1278e-4 -3.4874e2 4.3605 2.3504e5
+#	Range		0-350
+	-Vm		4.9722 4.362 4.029 -2.9592 0.56810
+#	Extrapol	supcrt92
+#	Ref		SK93
+
+2 CH3COOH + Eu+3 = Eu(CH3COO)2+ + 2 H+
+	-llnl_gamma	4.0    
+	log_k		-4.6912
+	-delta_H	-28.3257	kJ/mol
+#	deltafH		-383.67		kcal/mol
+	-analytic	-2.7589e1 1.5772e-3 -1.1008e3 7.9899 5.6652e5
+#	Range		0-350
+	-Vm		9.3029 14.9307 -0.1123 -3.3961 0.7384
+#	Extrapol	supcrt92
+#	Ref		SK93
+
+3 CH3COOH + Eu+3 = Eu(CH3COO)3 + 3 H+
+	-llnl_gamma	3.0    
+	log_k		-7.9824
+	-delta_H	-47.3629	kJ/mol
+#	deltafH		-504.32		kcal/mol
+	-analytic	-3.7470e1 1.9276e-3 -1.0318e3 9.7078 7.4558e5
+#	Range		0-350
+	-Vm		16.6413 32.8512 -7.1605 -4.137 -0.03
+#	Extrapol	supcrt92
+#	Ref		SK93
+ 
+Eu+3 + CH3COOH = EuCH3COO+2 + H+
+	-llnl_gamma	4.5    
+	log_k		-1.9571
+	-delta_H	-14.5603	kJ/mol
+#	deltafH		-264.28		kcal/mol
+	-analytic	-1.5090e1 1.0352e-3 -6.4435e2 4.6225 3.1649e5
+#	Range		0-350
+	-Vm		2.75 -1.0666 6.169 -2.7348 1.5269
+#	Extrapol	supcrt92
+#	Ref		SK93
+
+HCO3- + Eu+3 = EuCO3+ + H+
+	-llnl_gamma	4.0    
+	log_k		-2.4057
+	-delta_H	90.7844		kJ/mol
+#	deltafH		-287.9		kcal/mol # OBIGT: -311.27 kcal/mol HSS95
+	-analytic	2.3548e2 5.3819e-2 -6.9908e3 -9.3137e1 -1.0915e2
+#	Range		0-350
+	-Vm		-0.9842 -10.1779 9.7343 -2.3581 1.2465
+#	Extrapol	supcrt92
+#	Ref		HSS95
+
+Eu+2 + Cl- = EuCl+
+	-llnl_gamma	4.0    
+	log_k		0.3819
+	-delta_H	8.50607		kJ/mol
+#	deltafH		-164		kcal/mol
+	-analytic	6.8695e1 3.7619e-2 -1.0809e3 -3.0665e1 -1.6887e1
+#	Range		0-350
+	-Vm		5.1742 4.8499 3.8487 -2.9794 0.2557
+#	Extrapol	supcrt92
+#	Ref		HSS95
+
+Eu+3 + Cl- = EuCl+2
+	-llnl_gamma	4.5    
+	log_k		0.3086
+	-delta_H	13.9453		kJ/mol
+#	deltafH		-181.3		kcal/mol
+	-analytic	7.9275e1 3.7878e-2 -1.7895e3 -3.4041e1 -2.7947e1
+#	Range		0-350
+	-Vm		-0.3777 -8.6968 9.1514 -2.4194 1.4671
+#	Extrapol	supcrt92
+#	Ref		HSS95
+
+2 Cl- + Eu+3 = EuCl2+
+	-llnl_gamma	4.0    
+	log_k		-0.0425
+	-delta_H	18.6857		kJ/mol
+#	deltafH		-220.1		kcal/mol # OBIGT: -204.6 kcal/mol HSS95
+	-analytic	2.1758e2 8.0336e-2 -5.5499e3 -9.0087e1 -8.6665e1
+#	Range		0-350
+	-Vm		9.1152 14.474 0.0641 -3.3773 -0.03
+#	Extrapol	supcrt92
+#	Ref		HSS95
+
+3 Cl- + Eu+3 = EuCl3
+	-llnl_gamma	3.0    
+	log_k		-0.4669
+	-delta_H	11.2926		kJ/mol
+#	deltafH		-261.8		kcal/mol
+	-analytic	4.2075e2 1.2890e-1 -1.1288e4 -1.7043e2 -1.7627e2
+#	Range		0-350
+	-Vm		6.2132 7.3881 2.8493 -3.0843 -0.03
+#	Extrapol	supcrt92
+#	Ref		HSS95
+
+3 Cl- + Eu+2 = EuCl3-
+	-llnl_gamma	4.0    
+	log_k		2.0253
+	-delta_H	-3.76978	kJ/mol
+#	deltafH		-246.8		kcal/mol
+	-analytic	1.1546e1 6.4683e-2 3.7299e3 -1.6672e1 5.8196e1
+#	Range		0-350
+	-Vm		13.946 26.2721 -4.579 -3.865 0.9527
+#	Extrapol	supcrt92
+#	Ref		HSS95
+
+4 Cl- + Eu+3 = EuCl4-
+	-llnl_gamma	4.0    
+	log_k		-0.8913
+	-delta_H	-9.90771	kJ/mol
+#	deltafH		-306.8		kcal/mol
+	-analytic	4.8122e2 1.3081e-1 -1.2950e4 -1.9302e2 -2.0222e2
+#	Range		0-350
+	-Vm		10.9946 19.066 -1.7473 -3.5671 1.787
+#	Extrapol	supcrt92
+#	Ref		HSS95
+
+4 Cl- + Eu+2 = EuCl4-2
+	-llnl_gamma	4.0    
+	log_k		2.8470
+	-delta_H	-19.9493	kJ/mol
+#	deltafH		-290.6		kcal/mol
+	-analytic	-1.2842e2 5.0789e-2 9.8815e3 3.3565e1 1.5423e2
+#	Range		0-350
+	-Vm		19.473 39.7656 -9.8784 -4.4228 2.4755
+#	Extrapol	supcrt92
+#	Ref		HSS95
+
+HPO4-2 + H+ + Eu+3 = EuH2PO4+2
+	-llnl_gamma	4.5    
+	log_k		9.4484
+	-delta_H	-17.0916	kJ/mol
+#	deltafH		-457.6		kcal/mol
+	-analytic	1.0873e2 6.3416e-2 2.7202e2 -4.8113e1 4.2122
+#	Range		0-350
+	-Vm		1.4946 -4.1236 7.3517 -2.6084 1.5372
+#	Extrapol	supcrt92
+#	Ref		HSS95
+
+HCO3- + Eu+3 = EuHCO3+2
+	-llnl_gamma	4.5    
+	log_k		1.6258
+	-delta_H	8.77803		kJ/mol
+#	deltafH		-307.5		kcal/mol
+	-analytic	3.9266e1 3.1608e-2 -9.8731e1 -1.8875e1 -1.5524
+#	Range		0-350
+	-Vm		0.4928 -6.572 8.3198 -2.5072 1.286
+#	Extrapol	supcrt92
+#	Ref		HSS95
+
+NO3- + Eu+3 = EuNO3+2
+	-llnl_gamma	4.5    
+	log_k		0.8745
+	-delta_H	-32.0955	kJ/mol
+#	deltafH		-201.8		kcal/mol
+	-analytic	1.7398e1 2.5467e-2 2.2683e3 -1.2810e1 3.5389e1
+#	Range		0-350
+	-Vm		1.2198 -4.7951 7.6178 -2.5807 1.6556
+#	Extrapol	supcrt92
+#	Ref		HSS95
+
+H2O + Eu+3 = EuO+ + 2 H+
+	-llnl_gamma	4.0    
+	log_k		-16.337
+	-delta_H	110.947		kJ/mol
+#	deltafH		-186.5		kcal/mol # OBIGT: -177.81 kcal/mol HSS95
+	-analytic	1.8876e2 3.0194e-2 -1.3836e4 -6.7770e1 -2.1595e2
+#	Range		0-350
+	-Vm		2.7458 -1.0743 6.1663 -2.7345 0.4322
+#	Extrapol	supcrt92
+#	Ref		HSS95
+
+2 H2O + Eu+3 = EuO2- + 4 H+
+	-llnl_gamma	4.0    
+	log_k		-34.5066
+	-delta_H	281.307		kJ/mol
+#	deltafH		-214.1		kcal/mol # OBIGT: -219.06 kcal/mol HSS95
+	-analytic	7.5244e1 3.7089e-4 -1.3587e4 -2.3859e1 -4.6713e5
+#	Range		0-350
+	-Vm		4.8468 4.0541 4.1548 -2.9465 1.1424
+#	Extrapol	supcrt92
+#	Ref		HSS95
+
+2 H2O + Eu+3 = EuO2H + 3 H+
+	-llnl_gamma	3.0    
+	log_k		-25.4173
+	-delta_H	222.313		kJ/mol
+#	deltafH		-228.2		kcal/mol
+	-analytic	3.6754e2 5.3868e-2 -2.4034e4 -1.3272e2 -3.7514e2
+#	Range		0-350
+	-Vm		4.8064 3.954 4.1968 -2.9424 -0.03
+#	Extrapol	supcrt92
+#	Ref		HSS95
+ 
+H2O + Eu+3 = EuOH+2 + H+
+	-llnl_gamma	4.5    
+	log_k		-7.9075
+	-delta_H	78.0065		kJ/mol
+#	deltafH		-194.373	kcal/mol
+	-analytic	6.7691e1 1.2066e-2 -6.1871e3 -2.3617e1 -9.6563e1
+#	Range		0-350
+	-Vm		2.6569 -1.2969 6.2659 -2.7253 1.1815
+#	Extrapol	supcrt92
+#	Ref		HSS95
+ 
+SO4-2 + Eu+3 = EuSO4+
+	-llnl_gamma	4.0    
+	log_k		3.6430
+	-delta_H	62.3416		kJ/mol
+#	deltafH		-347.2		kcal/mol # OBIGT: -357.2 kcal/mol HSS95
+	-analytic	3.0587e2 8.6208e-2 -9.0387e3 -1.2026e2 -1.4113e2
+#	Range		0-350
+	-Vm		1.4399 -4.2627 7.4184 -2.6027 0.779
+#	Extrapol	supcrt92
+#	Ref		HSS95
+
+2 CH3COOH + Fe+2 = Fe(CH3COO)2 + 2 H+
+	-llnl_gamma	3.0    
+	log_k		-7.0295
+	-delta_H	-20.2924	kJ/mol
+#	deltafH		-259.1		kcal/mol
+	-analytic	-2.9862e1 1.3901e-3 -1.6908e3 8.6283 6.0125e5
+#	Range		0-350
+	-Vm		12.1698 21.937 -2.8791 -3.6858 -0.038
+#	Extrapol	supcrt92
+#	Ref		SSH97, SK93
+ 
+Fe+2 + CH3COOH = FeCH3COO+ + H+
+	-llnl_gamma	4.0    
+	log_k		-3.4671
+	-delta_H	-3.80744	kJ/mol
+#	deltafH		-139.06		kcal/mol
+	-analytic	-1.3781e1 9.6253e-4 -7.5310e2 4.0135 2.3416e5
+#	Range		0-350
+	-Vm		5.2246 4.9785 3.7863 -2.9848 0.57560
+#	Extrapol	supcrt92
+#	Ref		SSH97, SK93
+
+Fe+2 + Cl- = FeCl+
+	-llnl_gamma	4.0    
+	log_k		-0.1605
+	-delta_H	3.02503		kJ/mol
+#	deltafH		-61.26		kcal/mol
+	-analytic	8.2435e1 3.7755e-2 -1.4765e3 -3.5918e1 -2.3064e1
+#	Range		0-350
+	-Vm		2.1468 -2.5367 6.7401 -2.6741 0.7003
+#	Extrapol	supcrt92
+#	Ref		SSH97
+
+Fe+3 + Cl- = FeCl+2
+	-llnl_gamma	4.5    
+	log_k		-0.8108
+	-delta_H	36.6421		kJ/mol
+#	deltafH		-180.018	kJ/mol
+	-analytic	1.6186e2 5.9436e-2 -5.1913e3 -6.5852e1 -8.1053e1
+#	Range		0-350
+	-Vm		-0.7164 -9.5277 9.4878 -2.3851 0.17013 # SSH97
+#	Extrapol	supcrt92, 64cri/cob
+#	Ref		SSH97, WEP+82 differ by 2.7 log K at 0C, 1.2 log K at 300C
+
+2 Cl- + Fe+2 = FeCl2
+	-llnl_gamma	3.0    
+	log_k		-2.4541
+	-delta_H	6.46846		kJ/mol
+#	deltafH		-100.37		kcal/mol
+	-analytic	1.9171e2 7.8070e-2 -4.1048e3 -8.2292e1 -6.4108e1
+#	Range		0-350
+	-Vm		5.5057 5.665 3.5164 -3.0131 -0.038
+#	Extrapol	supcrt92
+#	Ref		SSH97 differ by 7.2 log K at 0C, 3.2 log K at 300C !! flag
+ 
+H2O + Fe+2 = FeOH+ + H+
+	-llnl_gamma	4.0    
+	log_k		-9.5
+	-analytic	1.706e-1 0 -2.883e3
+#	Range		0-350
+	-Vm		-0.2561 -8.4039 9.0457 -2.4315 0.7003
+#	Extrapol	supcrt92
+#	Ref		SSW+97, Marion+03,08 match
+ 
+H2O + Fe+3 = FeOH+2 + H+
+	-llnl_gamma	4.5    
+	log_k		-2.19
+#	deltafH		-0		kcal/mol
+	-analytic	5.300 0 -2.272e3
+#	Range		0-350
+	-Vm		-1.1562 -10.6009 9.9077 -2.3407 1.43820
+#	Extrapol	supcrt92
+#	Ref		SSW+97, Marion+08 match
+ 
+2 CH3COOH + Gd+3 = Gd(CH3COO)2+ + 2 H+
+	-llnl_gamma	4.0    
+	log_k		-4.9625
+	-delta_H	-22.3426	kJ/mol
+#	deltafH		-401.74		kcal/mol
+	-analytic	-4.3124e1 1.2995e-4 -4.3494e2 1.3677e1 5.1224e5
+#	Range		0-350
+	-Vm		9.4165 15.2134 -0.2342 -3.4078 0.6223
+#	Extrapol	supcrt92
+#	Ref		SK93
+
+3 CH3COOH + Gd+3 = Gd(CH3COO)3 + 3 H+
+	-llnl_gamma	3.0    
+	log_k		-8.3489
+	-delta_H	-37.9907	kJ/mol
+#	deltafH		-521.58		kcal/mol
+	-analytic	-8.8296e1 -5.0939e-3 1.2268e3 2.8513e1 6.0745e5
+#	Range		0-350
+	-Vm		16.8116 33.2662 -7.3215 -4.1541 -0.03
+#	Extrapol	supcrt92
+#	Ref		SK93
+  
+Gd+3 + CH3COOH = GdCH3COO+2 + H+
+	-llnl_gamma	4.5    
+	log_k		-2.1037
+	-delta_H	-11.7152	kJ/mol
+#	deltafH		-283.1		kcal/mol
+	-analytic	-1.4118e1 1.6660e-3 -7.5206e2 4.2614 3.1187e5
+#	Range		0-350
+	-Vm		2.8605 -0.7945 6.0567 -2.7461 1.4477
+#	Extrapol	supcrt92
+#	Ref		SK93
+
+HCO3- + Gd+3 = GdCO3+ + H+
+	-llnl_gamma	4.0    
+	log_k		-2.479
+	-delta_H	89.9476		kJ/mol
+#	deltafH		-307.6		kcal/mol # OBIGT: -330.22 kcal/mol HSS95
+	-analytic	2.3628e2 5.4100e-2 -7.0746e3 -9.3413e1 -1.1046e2
+#	Range		0-350
+	-Vm		-0.953 -10.1036 9.7095 -2.3612 1.1729
+#	Extrapol	supcrt92
+#	Ref		HSS95
+
+Gd+3 + Cl- = GdCl+2
+	-llnl_gamma	4.5    
+	log_k		0.3086
+	-delta_H	14.7821		kJ/mol
+#	deltafH		-200.6		kcal/mol
+	-analytic	8.0750e1 3.8524e-2 -1.8591e3 -3.4621e1 -2.9034e1
+#	Range		0-350
+	-Vm		-0.263 -8.417 9.0425 -2.4309 1.4006
+#	Extrapol	supcrt92
+#	Ref		HSS95
+
+2 Cl- + Gd+3 = GdCl2+
+	-llnl_gamma	4.0    
+	log_k		-0.0425
+	-delta_H	21.1961		kJ/mol
+#	deltafH		-239		kcal/mol
+	-analytic	2.1754e2 8.0996e-2 -5.6121e3 -9.0067e1 -8.7635e1
+#	Range		0-350
+	-Vm		2.8492 -0.8272 6.0803 -2.7447 0.6305
+#	Extrapol	supcrt92
+#	Ref		HSS95
+
+3 Cl- + Gd+3 = GdCl3
+	-llnl_gamma	3.0    
+	log_k		-0.4669
+	-delta_H	15.895		kJ/mol
+#	deltafH		-280.2		kcal/mol
+	-analytic	4.1398e2 1.2829e-1 -1.1230e4 -1.6770e2 -1.7535e2
+#	Range		0-350
+	-Vm		6.3836 7.8028 2.6888 -3.1015 -0.03
+#	Extrapol	supcrt92
+#	Ref		HSS95
+
+4 Cl- + Gd+3 = GdCl4-
+	-llnl_gamma	4.0    
+	log_k		-0.8913
+	-delta_H	-1.53971	kJ/mol
+#	deltafH		-324.3		kcal/mol
+	-analytic	4.7684e2 1.3157e-1 -1.3068e4 -1.9118e2 -2.0405e2
+#	Range		0-350
+	-Vm		11.1317 19.3995 -1.8761 -3.5809 1.631
+#	Extrapol	supcrt92
+#	Ref		HSS95
+
+HPO4-2 + H+ + Gd+3 = GdH2PO4+2
+	-llnl_gamma	4.5    
+	log_k		9.4484
+	-delta_H	-14.9996	kJ/mol
+#	deltafH		-476.6		kcal/mol
+	-analytic	1.1058e2 6.4124e-2 1.3451e2 -4.8758e1 2.0660
+#	Range		0-350
+	-Vm		1.6048 -3.8632 7.2686 -2.6192 1.4574
+#	Extrapol	supcrt92
+#	Ref		HSS95
+
+HCO3- + Gd+3 = GdHCO3+2
+	-llnl_gamma	4.5    
+	log_k		1.6991
+	-delta_H	10.0332		kJ/mol
+#	deltafH		-326.7		kcal/mol
+	-analytic	4.1973e1 3.2521e-2 -2.3475e2 -1.9864e1 -3.6757
+#	Range		0-350
+	-Vm		0.6026 -6.3043 8.2153 -2.5183 1.2048
+#	Extrapol	supcrt92
+#	Ref		HSS95
+ 
+NO3- + Gd+3 = GdNO3+2
+	-llnl_gamma	4.5    
+	log_k		0.4347
+	-delta_H	-25.8195	kJ/mol
+#	deltafH		-219.8		kcal/mol
+	-analytic	2.0253e1 2.6372e-2 1.8785e3 -1.3723e1 2.9306e1
+#	Range		0-350
+	-Vm		1.3205 -4.5535 7.5323 -2.5907 1.5475
+#	Extrapol	supcrt92
+#	Ref		HSS95
+
+H2O + Gd+3 = GdO+ + 2 H+
+	-llnl_gamma	4.0    
+	log_k		-16.337
+	-delta_H	113.039		kJ/mol
+#	deltafH		-205.5		kcal/mol # OBIGT: -196.63 kcal/mol HSS95
+	-analytic	2.0599e2 3.2521e-2 -1.4547e4 -7.4048e1 -2.2705e2
+#	Range		0-350
+	-Vm		2.8425 -0.8409 6.0801 -2.7441 0.3539
+#	Extrapol	supcrt92
+#	Ref		HSS95
+
+2 H2O + Gd+3 = GdO2- + 4 H+
+	-llnl_gamma	4.0    
+	log_k		-34.4333
+	-delta_H	283.817		kJ/mol
+#	deltafH		-233		kcal/mol # OBIGT: -237.73 kcal/mol HSS95
+	-analytic	1.2067e2 6.6276e-3 -1.5531e4 -4.0448e1 -4.3587e5
+#	Range		0-350
+	-Vm		5.0344 4.5111 3.9769 -2.9654 1.0495 -1
+#	Extrapol	supcrt92
+#	Ref		HSS95
+
+2 H2O + Gd+3 = GdO2H + 3 H+
+	-llnl_gamma	3.0    
+	log_k		-25.2707
+	-delta_H	224.405		kJ/mol
+#	deltafH		-247.2		kcal/mol
+	-analytic	3.6324e2 4.7938e-2 -2.4275e4 -1.2988e2 -3.7889e2
+#	Range		0-350
+	-Vm		5.0117 4.4582 3.9917 -2.9632 -0.03
+#	Extrapol	supcrt92
+#	Ref		HSS95
+
+H2O + Gd+3 = GdOH+2 + H+
+	-llnl_gamma	4.5    
+	log_k		-7.9075
+	-delta_H	79.9855		kJ/mol
+#	deltafH		-213.4		kcal/mol # OBIGT: 212.9 kcal/mol HSS95
+	-analytic	8.3265e1 1.4153e-2 -6.8229e3 -2.9301e1 -1.0649e2
+#	Range		0-350
+	-Vm		2.7389 -1.0936 6.1786 -2.7337 1.1
+#	Extrapol	supcrt92
+#	Ref		HSS95
+ 
+SO4-2 + Gd+3 = GdSO4+
+	-llnl_gamma	4.0    
+	log_k		-3.687
+	-delta_H	20.0832		kJ/mol
+#	deltafH		-376.8		kcal/mol
+	-analytic	3.0783e2 8.6798e-2 -1.1246e4 -1.2109e2 -1.7557e2
+	#analytic	3.18e2 7.5e-2 -1.12e4 -1.21e2 -1.76e2
+#	Range		0-350
+	-Vm		1.4776 -4.1705 7.3822 -2.6065 0.7287
+#	Extrapol	supcrt92
+#	Ref		HSS95 differ by 7 log K at 0C, 3.7 log K at 300C !! flag
+ 
+2 HPO4-2 + 2 H+ = H2P2O7-2 + H2O
+	-llnl_gamma	4.0    
+	log_k		12.0709
+	-delta_H	19.7192		kJ/mol
+#	deltafH		-544.6		kcal/mol
+	-analytic	1.4825e2 6.7021e-2 -2.8329e3 -5.9251e1 -4.4248e1
+#	Range		0-350
+	-Vm		9.0963 14.4299 0.076 -3.3754 2.62180
+#	Extrapol	supcrt92
+#	Ref		SSW+97, SH88
+ 
+HPO4-2 + H+ = H2PO4-
+	-llnl_gamma	4.0    
+	log_k		7.2054
+	-delta_H	-4.20492	kJ/mol
+#	deltafH		-309.82		kcal/mol
+	-analytic	8.2149e1 3.4077e-2 -1.0431e3 -3.2970e1 -1.6301e1
+#	Range		0-350
+	-Vm		6.4875 8.0594 2.5823 -3.1122 1.3003
+#	Extrapol	supcrt92
+#	Ref		SH88
+
+3 H+ + 2 HPO4-2 = H3P2O7- + H2O
+	-llnl_gamma	4.0    
+	log_k		14.4165
+	-delta_H	21.8112		kJ/mol
+#	deltafH		-544.1		kcal/mol
+	-analytic	2.3157e2 1.0161e-1 -4.3723e3 -9.4050e1 -6.8295e1
+#	Range		0-350
+	-Vm		9.1292 14.5122 0.0398 -3.3788 0.8568
+#	Extrapol	supcrt92
+#	Ref		SSW+97, SH88
+
+2 H+ + HPO4-2 = H3PO4
+	-llnl_gamma	3.0    
+	log_k		9.3751
+	-delta_H	3.74468		kJ/mol
+#	deltafH		-307.92		kcal/mol
+	-analytic	1.8380e2 6.7320e-2 -3.7792e3 -7.3463e1 -5.9025e1
+#	Range		0-350
+	-Vm		8.2727 12.4182 0.8691 -3.2924 -0.22
+#	Extrapol	supcrt92
+#	Ref		SHS89
+ 
+4 H+ + 2 HPO4-2 = H4P2O7 + H2O
+	-llnl_gamma	3.0    
+	log_k		15.9263
+	-delta_H	29.7226		kJ/mol
+#	deltafH		-2268.6		kJ/mol
+	-analytic	6.9026e2 2.4309e-1 -1.6165e4 -2.7989e2 -2.7475e2
+#	Range		0-350
+	-Vm		9.2975 14.9199 -0.113 -3.3957 -0.62920
+#	Extrapol	supcrt92, 69hel
+#	Ref		SSW+97, WEP+82
+ 
+3 H2O + Al+3 = Al(OH)3 + 3 H+
+	-llnl_gamma	3.0    
+	log_k		-16.4329
+	-delta_H	144.704		kJ/mol
+#	deltafH		-230.73		kcal/mol
+	-analytic	4.2012e1 1.9980e-2 -7.7847e3 -1.5470e1 -1.2149e2
+#	Range		0-350
+	-Vm		3.5338 0.8485 5.4132 -2.8140 -0.03
+#	Extrapol	supcrt92
+#	Ref		SSW+97, 95pok/hel
+ 
+H+ + CN- = HCN
+	-llnl_gamma	3.0    
+	log_k		9.2359
+	-delta_H	-43.5136	kJ/mol
+#	deltafH		25.6		kcal/mol
+	-analytic	1.0536e1 2.3105e-2 3.3038e3 -7.7786 5.1550e1
+#	Range		0-350
+	-Vm		8.0083 11.7705 1.1286 -3.2655 -0.1113
+#	Extrapol	supcrt92
+#	Ref		SM93
+
+H+ + Cl- = HCl
+	-llnl_gamma	3.0    
+	log_k		-0.67
+#	deltafH		-0		kcal/mol
+	-analytic	4.1893e2 1.1103e-1 -1.1784e4 -1.6697e2 -1.8400e2
+#	Range		0-350
+	-Vm		1.2547 -4.7177 7.6043 -2.5840 -0.7
+#	Extrapol	supcrt92, ?
+#	Ref		MS97, 87rua/sew match
+ 
+H+ + CrO4-2 = HCrO4-
+	-llnl_gamma	4.0    
+	log_k		6.4944
+	-delta_H	2.9288		kJ/mol
+#	deltafH		-209.9		kcal/mol
+	-analytic	4.4944e1 3.2740e-2 1.8400e2 -1.9722e1 2.8578
+#	Range		0-350
+	-Vm		8.2211 12.2925 0.9174 -3.2871 0.923
+#	Extrapol	supcrt92
+#	Ref		SSW+97, SH88
+
+NO2- + H+ = HNO2
+	-llnl_gamma	3.0    
+	log_k		3.2206
+	-delta_H	-14.782		kJ/mol
+#	deltafH		-119.382	kJ/mol
+	-analytic	1.9653 -1.1603e-4 0 0 1.1569e5
+#	Range		0-350
+	-Vm		5.9151 6.659 3.1378 -3.0542 -0.1507
+#	Extrapol	supcrt92, 69hel
+#	Ref		SSW+97, WEP+82 match
+
+NO3- + H+ = HNO3
+	-llnl_gamma	3.0    
+	log_k		-1.3025
+	-delta_H	16.8155		kJ/mol
+#	deltafH		-45.41		kcal/mol
+	-analytic	9.9744e1 3.4866e-2 -3.0975e3 -4.0830e1 -4.8363e1
+#	Range		0-350
+	-Vm		7.1623 9.7063 1.9367 -3.1802 -0.3066
+#	Extrapol	supcrt92
+#	Ref		SSW+97, SHS89
+
+2 HPO4-2 + H+ = HP2O7-3 + H2O
+	-llnl_gamma	4.0    
+	log_k		5.4498
+	-delta_H	23.3326		kJ/mol
+#	deltafH		-2274.99	kJ/mol
+	-analytic	3.9159e2 1.5438e-1 -8.7071e3 -1.6283e2 -1.3598e2
+#	Range		0-350
+	-Vm		8.3302 12.5558 0.8208 -3.2980 4.647
+#	Extrapol	supcrt92, 64cri/cob
+#	Ref		SSW+97, WEP+82 differ by 0 log K at 0C, 4.7 log K at 300C
+ 
+SO3-2 + H+ = HSO3-
+	-llnl_gamma	4.0    
+	log_k		7.2054
+	-delta_H	9.33032		kJ/mol
+#	deltafH		-149.67		kcal/mol
+	-analytic	5.5899e1 3.3623e-2 -5.0120e2 -2.3040e1 -7.8373
+#	Range		0-350
+	-Vm		6.7014 8.5816 2.3771 -0.31338 1.1233
+#	Extrapol	supcrt92
+#	Ref		SH88
+
+SO4-2 + H+ = HSO4-
+	-llnl_gamma	4.0    
+	log_k		1.9791
+	-delta_H	20.5016		kJ/mol
+#	deltafH		-212.5		kcal/mol
+	-analytic	4.9619e1 3.0368e-2 -1.1558e3 -2.1335e1 -1.8051e1
+#	Range		0-350
+	-Vm		8.2 9.2590  2.1108  -3.1618 1.1748  0 -0.3 15 0 1 # APP14
+#	Extrapol	supcrt92
+#	Ref		SH88
+
+SiO2 + H2O = HSiO3- + H+
+	-llnl_gamma	4.0    
+	log_k		-9.9525
+	-delta_H	25.991		kJ/mol
+#	deltafH		-271.88		kcal/mol
+	-analytic	6.4211e1 -2.4872e-2 -1.2707e4 -1.4681e1 1.0853e6
+#	Range		0-350
+	-Vm		2.9735 -0.5158 5.9467 -2.7575 1.5511
+#	Extrapol	supcrt92
+#	Ref		SSH97
+ 
+2 CH3COOH + K+ = K(CH3COO)2- + 2 H+
+	-llnl_gamma	4.0    
+	log_k		-10.2914
+	-delta_H	-1.79912	kJ/mol
+#	deltafH		-292.9		kcal/mol
+	-analytic	-2.3036e2 -4.6369e-2 7.0305e3 8.4997e1 1.0977e2
+#	Range		0-350
+	-Vm		17.8481 35.7984 -8.3193 -4.2588 0.7097
+#	Extrapol	supcrt92
+#	Ref		SK93
+
+K+ + CH3COOH = KCH3COO + H+
+	-llnl_gamma	3.0    
+	log_k		-5.0211
+	-delta_H	4.8116		kJ/mol
+#	deltafH		-175.22		kcal/mol
+	-analytic	-2.6676e-1 -3.2675e-3 -1.7143e3 -7.1907e-3 1.7726e5
+#	Range		0-350
+	-Vm		17.8481 35.7984 -8.3193 -4.2588 0.7097
+#	Extrapol	supcrt92
+#	Ref		SK93
+
+K+ + Cl- = KCl
+	-llnl_gamma	3.0    
+	log_k		-1.4946
+	-delta_H	14.1963		kJ/mol
+#	deltafH		-96.81		kcal/mol
+	-analytic	1.3650e2 3.8405e-2 -4.4014e3 -5.4421e1 -6.8721e1
+#	Range		0-350
+	-Vm		6.9932 9.297 2.0889 -3.1633 -0.038
+#	Extrapol	supcrt92
+#	Ref		SSH97 
+ 
+SO4-2 + K+ + H+ = KHSO4
+	-llnl_gamma	3.0    
+	log_k		0.8136
+	-delta_H	29.8319		kJ/mol
+#	deltafH		-270.54		kcal/mol
+	-analytic	1.2620e2 5.7349e-2 -3.3670e3 -5.3003e1 -5.2576e1
+#	Range		0-350
+	-Vm		9.1226 14.4964 0.0453 -3.3782 -0.001
+#	Extrapol	supcrt92
+#	Ref		SSH97
+
+SO4-2 + K+ = KSO4-
+	-llnl_gamma	4.0    
+	log_k		0.8796
+	-delta_H	2.88696		kJ/mol
+#	deltafH		-276.98		kcal/mol
+	-analytic	9.9073e1 3.7817e-2 -2.1628e3 -4.1297e1 -3.3779e1
+#	Range		0-350
+	-Vm		6.8 7.06 3.0 -2.07 1.1 0 0 0 0 1 # APP14
+#	Extrapol	supcrt92
+#	Ref		SSH97
+
+2 CH3COOH + Li+ = Li(CH3COO)2- + 2 H+
+	-llnl_gamma	4.0    
+	log_k		-9.2674
+	-delta_H	-24.7609	kJ/mol
+#	deltafH		-304.67		kcal/mol
+	-analytic	-3.3702e2 -6.0849e-2 1.1952e4 1.2359e2 1.8659e2
+#	Range		0-350
+	-Vm		16.3412 32.1211 -6.8785 -4.1068 1.2422
+#	Extrapol	supcrt92
+#	Ref		SK93
+
+Li+ + CH3COOH = LiCH3COO + H+
+	-llnl_gamma	3.0    
+	log_k		-4.4589
+	-delta_H	-6.64419	kJ/mol
+#	deltafH		-184.24		kcal/mol
+	-analytic	-3.8391 -7.3938e-4 -1.0829e3 3.4134e-1 2.1318e5
+#	Range		0-350
+	-Vm		8.388 12.6976 0.7639 -3.3038 -0.03
+#	Extrapol	supcrt92
+#	Ref		SK93
+
+Li+ + Cl- = LiCl
+	-llnl_gamma	3.0    
+	log_k		-1.5115
+	-delta_H	3.36812		kJ/mol
+#	deltafH		-105.68		kcal/mol
+	-analytic	1.2484e2 4.1941e-2 -3.2439e3 -5.1708e1 -5.0655e1
+#	Range		0-350
+	-Vm		5.5837 5.8554 3.4416 -3.021 -0.038
+#	Extrapol	supcrt92
+#	Ref		SSH97
+
+2 CH3COOH + Mg+2 = Mg(CH3COO)2 + 2 H+
+	-llnl_gamma	3.0    
+	log_k		-7.473
+	-delta_H	-23.8195	kJ/mol
+#	deltafH		-349.26		kcal/mol
+	-analytic	-4.3954e1 -3.1842e-4 -1.2033e3 1.3556e1 6.3058e5
+#	Range		0-350
+	-Vm		12.3982 22.4898 -3.0853 -3.7086 -0.03
+#	Extrapol	supcrt92
+#	Ref		SK93
+ 
+Mg+2 + CH3COOH = MgCH3COO+ + H+
+	-llnl_gamma	4.0    
+	log_k		-3.4781
+	-delta_H	-8.42239	kJ/mol
+#	deltafH		-229.48		kcal/mol
+	-analytic	-2.3548e1 -1.6071e-3 -4.2228e2 7.7009 2.5981e5
+#	Range		0-350
+	-Vm		5.4981 5.6424 3.5341 -3.0122 0.7483
+#	Extrapol	supcrt92
+#	Ref		SK93
+
+Mg+2 + Cl- = MgCl+
+	-llnl_gamma	4.0    
+	log_k		-0.1349
+	-delta_H	-0.58576	kJ/mol
+#	deltafH		-151.44		kcal/mol
+	-analytic	4.3363e1 3.2858e-2 1.1878e2 -2.1688e1 1.8403
+#	Range		0-350
+	-Vm		2.223 -2.3505 6.6669 -2.6818 0.84490
+#	Extrapol	supcrt92
+#	Ref		SSH97
+
+SO4-2 + Mg+2 = MgSO4
+	-llnl_gamma	3.0    
+	log_k		2.4117
+	-delta_H	19.6051		kJ/mol
+#	deltafH		-1355.96	kJ/mol
+	-analytic	1.7994e2 6.4715e-2 -4.7314e3 -7.3123e1 -8.0408e1
+#	Range		0-350
+	-Vm		2.4 -0.97 6.1 -2.74 # APP14
+#	Extrapol	supcrt92, 69hel
+#	Ref		MS97, 82mar/smi match
+
+2 CH3COOH + Mn+2 = Mn(CH3COO)2 + 2 H+
+	-llnl_gamma	3.0    
+	log_k		-7.4547
+	-delta_H	-11.4893	kJ/mol
+#	deltafH		-287.67		kcal/mol
+	-analytic	-9.0558e-1 5.9656e-3 -4.3531e3 -1.1063 8.0323e5
+#	Range		0-350
+	-Vm		13.1542 24.3405 -3.8236 -3.7851 -0.03
+#	Extrapol	supcrt92
+#	Ref		SK93
+
+3 CH3COOH + Mn+2 = Mn(CH3COO)3- + 3 H+
+	-llnl_gamma	4.0    
+	log_k		-11.8747
+	-delta_H	-30.3591	kJ/mol
+#	deltafH		-408.28		kcal/mol
+	-analytic	-3.8531 -9.9140e-3 -1.2065e4 5.1424 2.0175e6
+#	Range		0-350
+	-Vm		21.6217 45.0124 -11.9409 -4.6397 1.15360
+#	Extrapol	supcrt92
+#	Ref		SK93
+
+Mn+2 + CH3COOH = MnCH3COO+ + H+
+	-llnl_gamma	4.0    
+	log_k		-3.5404
+	-delta_H	-3.07942	kJ/mol
+#	deltafH		-169.56		kcal/mol
+	-analytic	-1.4061e1 1.8149e-3 -8.6438e2 4.0354 2.5831e5
+#	Range		0-350
+	-Vm		6.0776 7.057 2.9786 -3.0706 0.4555
+#	Extrapol	supcrt92
+#	Ref		SK93
+ 
+Mn+2 + Cl- = MnCl+
+	-llnl_gamma	4.0    
+	log_k		0.3013
+	-delta_H	18.3134		kJ/mol
+#	deltafH		-88.28		kcal/mol
+	-analytic	8.7072e1 4.0361e-2 -2.1786e3 -3.6966e1 -3.4022e1
+#	Range		0-350
+	-Vm		7.25 -1.08 -25.8 -2.73 3.99 5 0 0 0 1 # APP14
+#	Extrapol	supcrt92
+#	Ref		SSH97
+
+1.5 H2O + 1.25 O2 + Mn+2 = MnO4- + 3 H+
+	-llnl_gamma	3.5    
+	log_k		-20.2963
+	-delta_H	123.112		kJ/mol
+#	deltafH		-129.4		kcal/mol
+	-analytic	1.8544e1 -1.7618e-2 -6.7332e3 -3.3193 -2.4924e5
+#	Range		0-350
+	-Vm		7.8248 11.3277 1.2912 -3.2472 0.9248
+#	Extrapol	supcrt92
+#	Ref		SSW+97, SH88
+
+SO4-2 + Mn+2 = MnSO4
+	-llnl_gamma	3.0    
+	log_k		2.3529
+	-delta_H	14.1168		kJ/mol
+#	deltafH		-266.75		kcal/mol
+	-analytic	2.9448e2 8.5294e-2 -8.1366e3 -1.1729e2 -1.2705e2
+#	Range		0-350
+	-Vm		-1.31 -1.83 62.3 -2.7 # APP14
+#	Extrapol	supcrt92
+#	Ref		SSH97
+ 
+2 CH3COOH + NH3 = NH4(CH3COO)2- + H+
+	-llnl_gamma	4.0    
+	log_k		-0.1928
+	-delta_H	-56.735		kJ/mol
+#	deltafH		-265.2		kcal/mol
+	-analytic	3.7137e1 -1.2242e-2 -8.4764e3 -8.4308 1.3883e6
+#	Range		0-350
+	-Vm		19.3685 39.509 -9.7736 -4.4122 0.6495
+#	Extrapol	supcrt92
+#	Ref		SK93
+
+NH3 + H+ = NH4+
+	-llnl_gamma	2.5    
+	log_k		9.2410
+	-delta_H	-51.9234	kJ/mol
+#	deltafH		-31.85		kcal/mol
+	-analytic	-1.4527e1 -5.0518e-3 3.0447e3 6.0865 4.7515e1
+#	Range		0-350
+	-Vm		3.8763 2.3448 8.5605 -2.8759 0.1502
+#	Extrapol	supcrt92
+#	Ref		SH88
+
+NH3 + CH3COOH = NH4CH3COO
+	-llnl_gamma	3.0    
+	log_k		4.6964
+	-delta_H	-48.911		kJ/mol
+#	deltafH		-147.23		kcal/mol
+	-analytic	1.4104e1 -4.3664e-3 -1.0746e3 -3.6999 4.1428e5
+#	Range		0-350
+	-Vm		11.2849 19.7719 -2.0187 -3.5963 -0.03
+#	Extrapol	supcrt92
+#	Ref		SK93
+ 
+2 CH3COOH + Na+ = Na(CH3COO)2- + 2 H+
+	-llnl_gamma	4.0    
+	log_k		-9.9989
+	-delta_H	-11.5771	kJ/mol
+#	deltafH		-292.4		kcal/mol
+	-analytic	-2.9232e2 -5.5708e-2 9.6601e3 1.0772e2 1.5082e2
+#	Range		0-350
+	-Vm		16.2062 31.7884 -6.7416 -4.0930 0.9633
+#	Extrapol	supcrt92
+#	Ref		SK93
+
+Na+ + CH3COOH = NaCH3COO + H+
+	-llnl_gamma	3.0    
+	log_k		-4.8606
+	-delta_H	-0.029288	kJ/mol
+#	deltafH		-173.54		kcal/mol
+	-analytic	6.4833 -1.8739e-3 -2.0902e3 -2.6121 2.3990e5
+#	Range		0-350
+	-Vm		8.3514 12.6125 0.7884 -3.3003 -0.03
+#	Extrapol	supcrt92
+#	Ref		SK93
+
+Na+ + Cl- = NaCl
+	-llnl_gamma	3.0    
+	log_k		-0.777
+	-delta_H	5.21326		kJ/mol
+#	deltafH		-96.12		kcal/mol
+	-analytic	1.1398e2 3.6386e-2 -3.0847e3 -4.6571e1 -4.8167e1
+#	Range		0-350
+	-Vm		5.0364 4.5189 3.9669 -2.9658 -0.038
+#	Extrapol	supcrt92
+#	Ref		SSH97
+
+SiO2 + Na+ + H2O = NaHSiO3 + H+
+	-llnl_gamma	3.0    
+	log_k		-8.304
+	-delta_H	11.6524		kJ/mol
+#	deltafH		-332.74		kcal/mol
+	-analytic	3.6045e1 -9.0411e-3 -6.6605e3 -1.0447e1 5.8415e5
+#	Range		0-350
+	-Vm		3.4928 0.75 5.4483 -2.8100 -0.038
+#	Extrapol	supcrt92
+#	Ref		SSH97
+
+Na+ + H2O = NaOH + H+
+	-llnl_gamma	3.0    
+	log_k		-14.7948
+	-delta_H	53.6514		kJ/mol
+#	deltafH		-112.927	kcal/mol
+	-analytic	8.7326e1 2.3555e-2 -5.4770e3 -3.6678e1 -8.5489e1
+#	Range		0-350
+	-Vm		2.2338 -2.3287 6.6683 -2.6826 -0.03
+#	Extrapol	supcrt92
+#	Ref		SSW+97, 95pok/hel match
+
+2 CH3COOH + Ni+2 = Ni(CH3COO)2 + 2 H+
+	-llnl_gamma	3.0    
+	log_k		-7.1908
+	-delta_H	-25.8571	kJ/mol
+#	deltafH		-251.28		kcal/mol
+	-analytic	-2.9660e1 1.0643e-3 -1.0060e3 7.9358 5.2562e5
+#	Range		0-350
+	-Vm		11.1327 19.4031 -1.8801 -3.5810 -0.03
+#	Extrapol	supcrt92
+#	Ref		SK93
+
+3 CH3COOH + Ni+2 = Ni(CH3COO)3- + 3 H+
+	-llnl_gamma	4.0    
+	log_k		-11.3543
+	-delta_H	-53.6807	kJ/mol
+#	deltafH		-374.03		kcal/mol
+	-analytic	5.0850e1 -8.2435e-3 -1.3049e4 -1.5410e1 1.9704e6
+#	Range		0-350
+	-Vm		19.5212 39.8827 -9.9226 -4.4277 0.1603
+#	Extrapol	supcrt92
+#	Ref		SK93
+
+Ni+2 + CH3COOH = NiCH3COO+ + H+
+	-llnl_gamma	4.0    
+	log_k		-3.3278
+	-delta_H	-10.2508	kJ/mol
+#	deltafH		-131.45		kcal/mol
+	-analytic	-3.3110 1.6895e-3 -1.0556e3 2.7168e-2 2.6350e5
+#	Range		0-350
+	-Vm		4.3556 2.8512 4.6343 -2.8968 0.7287
+#	Extrapol	supcrt92
+#	Ref		SK93
+
+Ni+2 + Cl- = NiCl+
+	-llnl_gamma	4.0    
+	log_k		-0.9962
+	-delta_H	5.99567		kJ/mol
+#	deltafH		-51.4		kcal/mol
+	-analytic	9.5370e1 3.8521e-2 -2.1746e3 -4.0629e1 -3.3961e1
+#	Range		0-350
+	-Vm		1.1319 -5.0147 7.714 -2.5716 0.8111
+#	Extrapol	supcrt92
+#	Ref		SSH97
+
+H2O = OH- + H+
+	-llnl_gamma	3.5    
+	log_k		-13.9951
+	-delta_H	55.8146		kJ/mol
+#	deltafH		-54.977		kcal/mol
+	-analytic	-6.7506e1 -3.0619e-2 -1.9901e3 2.8004e1 -3.1033e1
+#	Range		0-350
+	-Vm		-9.66 28.5 80.0 -22.9 1.89 0 1.09 0 0 1 # APP14
+#	Extrapol	supcrt92
+#	Ref		SH88
+
+2 HPO4-2 = P2O7-4 + H2O
+	-llnl_gamma	4.0    
+	log_k		-3.7463
+	-delta_H	27.2256		kJ/mol
+#	deltafH		-2271.1		kJ/mol
+	-analytic	4.0885e2 1.3243e-1 -1.1373e4 -1.6727e2 -1.7758e2
+#	Range		0-350
+	-Vm		7.0687 9.4773 2.0273 -3.1707 6.9069
+#	Extrapol	supcrt92, 64cri/cob
+#	Ref		SSW+97, WEP+82 differ by 0.1 log K at 0C, 7 log K at 350C !! flag
+ 
+HPO4-2 = PO4-3 + H+
+	-llnl_gamma	4.0    
+	log_k		-12.3218
+	-delta_H	14.7068		kJ/mol
+#	deltafH		-305.3		kcal/mol
+	-analytic	-7.6170e1 -3.3574e-2 1.3405e2 2.9658e1 2.1140
+#	Range		0-350
+	-Vm		-0.5258 -9.0576 9.2927 -2.4045 5.61140
+#	Extrapol	supcrt92
+#	Ref		SSW+97, SH88
+ 
+2 H+ + 2 SO3-2 = S2O5-2 + H2O
+	-llnl_gamma	4.0    
+	log_k		9.5934
+#	deltafH		-0		kcal/mol
+	-analytic	0.12262e3 0.62883e-1 -0.18005e4 -0.50798e2 -0.28132e2
+#	Range		0-350
+	-Vm		7.3618 10.1945 1.7414 -3.2003 2.8343 # SSW+97
+#	Extrapol	supcrt92
+#	Ref		SSW+97, SH88
+
+2 H+ + SO3-2 = SO2 + H2O
+	-llnl_gamma	3.0    
+	log_k		9.0656
+	-delta_H	26.7316		kJ/mol
+#	deltafH		-77.194		kcal/mol
+	-analytic	9.4048e1 6.2127e-2 -1.1072e3 -4.0310e1 -1.7305e1
+#	Range		0-350
+	-Vm		6.9502 9.189 2.1383 -3.1589 -0.0559
+#	Extrapol	supcrt92
+#	Ref		SHS89
+
+2 CH3COOH + Sc+3 = Sc(CH3COO)2+ + 2 H+
+	-llnl_gamma	4.0    
+	log_k		-3.7237
+	-delta_H	-43.1789	kJ/mol
+#	deltafH		-389.32		kcal/mol
+	-analytic	-4.1862e1 -3.9443e-5 2.1444e2 1.2616e1 5.5442e5
+#	Range		0-350
+	-Vm		9.2794 14.8737 -0.0899 -3.3938 0.9706
+#	Extrapol	supcrt92
+#	Ref		SK93
+
+3 CH3COOH + Sc+3 = Sc(CH3COO)3 + 3 H+
+	-llnl_gamma	3.0    
+	log_k		-6.6777
+	-delta_H	-70.0402	kJ/mol
+#	deltafH		-511.84		kcal/mol
+	-analytic	-5.2525e1 1.6181e-3 7.5022e2 1.3988e1 7.3540e5
+#	Range		0-350
+	-Vm		16.5277 32.5748 -7.0539 -4.1255 -0.03
+#	Extrapol	supcrt92
+#	Ref		SK93
+
+Sc+3 + CH3COOH = ScCH3COO+2 + H+
+	-llnl_gamma	4.5    
+	log_k		-1.4294
+	-delta_H	-21.7568	kJ/mol
+#	deltafH		-268.1		kcal/mol
+	-analytic	-2.3400e1 1.3144e-4 1.1125e2 7.3527 3.0025e5
+#	Range		0-350
+	-Vm		2.7175 -1.1437 6.1937 -2.7316 1.7013
+#	Extrapol	supcrt92
+#	Ref		SK93
+
+2 CH3COOH + Sm+3 = Sm(CH3COO)2+ + 2 H+
+	-llnl_gamma	4.0    
+	log_k		-4.7132
+	-delta_H	-25.5224	kJ/mol
+#	deltafH		-403.5		kcal/mol
+	-analytic	-1.4192e1 2.1732e-3 -1.0267e3 2.9516 4.4389e5
+#	Range		0-350
+	-Vm		9.159 14.5839 0.0138 -3.3818 0.6644
+#	Extrapol	supcrt92
+#	Ref		SK93
+
+3 CH3COOH + Sm+3 = Sm(CH3COO)3 + 3 H+
+	-llnl_gamma	3.0    
+	log_k		-7.8798
+	-delta_H	-43.5554	kJ/mol
+#	deltafH		-523.91		kcal/mol
+	-analytic	-2.0765e1 1.1047e-3 -5.1181e2 3.4797 5.0618e5
+#	Range		0-350
+	-Vm		16.5088 32.5307 -7.0412 -4.1237 -0.03
+#	Extrapol	supcrt92
+#	Ref		SK93
+ 
+Sm+3 + CH3COOH = SmCH3COO+2 + H+
+	-llnl_gamma	4.5    
+	log_k		-1.9205
+	-delta_H	-13.598		kJ/mol
+#	deltafH		-284.55		kcal/mol
+	-analytic	-1.1734e1 1.0889e-3 -5.1061e2 3.3317 2.6395e5
+#	Range		0-350
+	-Vm		2.6264 -1.3667 6.2827 -2.7224 1.4769
+#	Extrapol	supcrt92
+#	Ref		SK93
+
+Sm+3 + HCO3- = SmCO3+ + H+
+	-llnl_gamma	4.0    
+	log_k		-2.479
+	-delta_H	89.1108		kJ/mol
+#	deltafH		-308.8		kcal/mol # OBIGT: -331.34 kcal/mol HSS95
+	-analytic	2.3486e2 5.3703e-2 -7.0193e3 -9.2863e1 -1.0960e2
+#	Range		0-350
+	-Vm		-1.0455 -10.3293 9.798 -2.3519 1.1907
+#	Extrapol	supcrt92
+#	Ref		HSS95
+
+Sm+3 + Cl- = SmCl+2
+	-llnl_gamma	4.5    
+	log_k		0.3086
+	-delta_H	14.3637		kJ/mol
+#	deltafH		-201.7		kcal/mol
+	-analytic	9.4972e1 3.9428e-2 -2.4198e3 -3.9718e1 -3.7787e1
+#	Range		0-350
+	-Vm		-0.5006 -8.9988 9.2743 -2.4069 1.4192
+#	Extrapol	supcrt92
+#	Ref		HSS95
+
+2 Cl- + Sm+3 = SmCl2+
+	-llnl_gamma	4.0    
+	log_k		-0.0425
+	-delta_H	19.9409		kJ/mol
+#	deltafH		-240.3		kcal/mol
+	-analytic	2.5872e2 8.4154e-2 -7.2061e3 -1.0493e2 -1.1252e2
+#	Range		0-350
+	-Vm		2.5888 -1.4617 6.3276 -2.7185 0.6644
+#	Extrapol	supcrt92
+#	Ref		HSS95
+
+3 Cl- + Sm+3 = SmCl3
+	-llnl_gamma	3.0    
+	log_k		-0.3936
+	-delta_H	13.803		kJ/mol
+#	deltafH		-281.7		kcal/mol
+	-analytic	4.9535e2 1.3520e-1 -1.4325e4 -1.9720e2 -2.2367e2
+#	Range		0-350
+	-Vm		6.0808 7.0673 2.9692 -3.0711 -0.03
+#	Extrapol	supcrt92
+#	Ref		HSS95
+
+4 Cl- + Sm+3 = SmCl4-
+	-llnl_gamma	4.0    
+	log_k		-0.818
+	-delta_H	-5.30531	kJ/mol
+#	deltafH		-326.2		kcal/mol
+	-analytic	6.0562e2 1.4212e-1 -1.7982e4 -2.3782e2 -2.8077e2
+#	Range		0-350
+	-Vm		10.8148 18.6261 -1.5732 -3.5489 1.6917
+#	Extrapol	supcrt92
+#	Ref		HSS95
+
+Sm+3 + HPO4-2 + H+ = SmH2PO4+2
+	-llnl_gamma	4.5    
+	log_k		9.4484
+	-delta_H	-15.8364	kJ/mol
+#	deltafH		-477.8		kcal/mol
+	-analytic	1.2451e2 6.4959e-2 -3.9576e2 -5.3772e1 -6.2124
+#	Range		0-350
+	-Vm		1.3708 -4.4295 7.4801 -2.5958 1.4867
+#	Extrapol	supcrt92
+#	Ref		HSS95
+
+Sm+3 + HCO3- = SmHCO3+2
+	-llnl_gamma	4.5    
+	log_k		1.7724
+	-delta_H	9.19643		kJ/mol
+#	deltafH		-327.9		kcal/mol
+	-analytic	5.5520e1 3.3265e-2 -7.3142e2 -2.4727e1 -1.1430e1
+#	Range		0-350
+	-Vm		0.3694 -6.8727 8.4365 -2.4948 1.2366
+#	Extrapol	supcrt92
+#	Ref		HSS95
+
+Sm+3 + NO3- = SmNO3+2
+	-llnl_gamma	4.5    
+	log_k		0.8012
+	-delta_H	-29.1667	kJ/mol
+#	deltafH		-221.6		kcal/mol
+	-analytic	3.3782e1 2.7125e-2 1.5091e3 -1.8632e1 2.3537e1
+#	Range		0-350
+	-Vm		1.0908 -5.1124 7.7478 -2.5676 1.5897
+#	Extrapol	supcrt92
+#	Ref		HSS95
+
+Sm+3 + H2O = SmO+ + 2 H+
+	-llnl_gamma	4.0    
+	log_k		-16.4837
+	-delta_H	113.039		kJ/mol
+#	deltafH		-206.5		kcal/mol # OBIGT: -197.63 kcal/mol HSS95
+	-analytic	1.8554e2 3.0198e-2 -1.3791e4 -6.6588e1 -2.1526e2
+#	Range		0-350
+	-Vm		2.8115 -0.9157 6.1076 -2.741 0.3837
+#	Extrapol	supcrt92
+#	Ref		HSS95
+
+2 H2O + Sm+3 = SmO2- + 4 H+
+	-llnl_gamma	4.0    
+	log_k		-35.0197
+	-delta_H	285.909		kJ/mol
+#	deltafH		-233.5		kcal/mol # OBIGT: -238.22 kcal/mol HSS95
+	-analytic	1.3508e1 -8.3384e-3 -1.0325e4 -1.5506 -6.7392e5
+#	Range		0-350
+	-Vm		4.9642 4.3393 4.0456 -2.9583 1.0848
+#	Extrapol	supcrt92
+#	Ref		HSS95
+
+2 H2O + Sm+3 = SmO2H + 3 H+
+	-llnl_gamma	3.0    
+	log_k		-25.9304
+	-delta_H	226.497		kJ/mol
+#	deltafH		-247.7		kcal/mol
+	-analytic	3.6882e2 5.3761e-2 -2.4317e4 -1.3305e2 -3.7956e2
+#	Range		0-350
+	-Vm		4.9296 4.2552 4.0768 -2.9548 -0.03
+#	Extrapol	supcrt92
+#	Ref		HSS95
+
+Sm+3 + H2O = SmOH+2 + H+
+	-llnl_gamma	4.5    
+	log_k		-7.9808
+	-delta_H	79.1487		kJ/mol
+#	deltafH		-214.6		kcal/mol # OBIGT: -213.97 kcal/mol HSS95
+	-analytic	6.3793e1 1.1977e-2 -6.0852e3 -2.2198e1 -9.4972e1
+#	Range		0-350
+	-Vm		2.7076 -1.1676 6.2027 -2.7306 1.1289
+#	Extrapol	supcrt92
+#	Ref		HSS95
+
+Sm+3 + SO4-2 = SmSO4+
+	-llnl_gamma	4.0    
+	log_k		3.6430
+	-delta_H	20.0832		kJ/mol
+#	deltafH		-377.8		kcal/mol
+	-analytic	3.0597e2 8.6258e-2 -9.0231e3 -1.2032e2 -1.4089e2
+#	Range		0-350
+	-Vm		-1.3885 -4.3882 7.4678 -2.5975 0.7483
+#	Extrapol	supcrt92
+#	Ref		HSS95
+ 
+UO2+2 + H2O = UO2OH+ + H+
+	-llnl_gamma	4.0    
+	log_k		-5.2073
+	-delta_H	43.1813		kJ/mol
+#	deltafH		-1261.66	kJ/mol
+	-analytic	3.4387e1 6.0811e-3 -3.3068e3 -1.2252e1 -5.1609e1
+#	Range		0-350
+	-Vm		4.764 3.8529 4.2318 -2.9382 0.4925 # SSB97
+#	Extrapol	supcrt92, 64cri/cob
+#	Ref		SSW+97, 92gre/fug match
+
+2 CH3COOH + Zn+2 = Zn(CH3COO)2 + 2 H+
+	-llnl_gamma	3.0    
+	log_k		-6.062
+	-delta_H	-11.0458	kJ/mol
+#	deltafH		-271.5		kcal/mol
+	-analytic	-2.2038e1 2.6133e-3 -2.7652e3 6.8501 6.7086e5
+#	Range		0-350
+	-Vm		11.7443 20.8978 -2.4707 -3.6429 -0.038
+#	Extrapol	supcrt92
+#	Ref		SSH97, SK93
+
+3 CH3COOH + Zn+2 = Zn(CH3COO)3- + 3 H+
+	-llnl_gamma	4.0    
+	log_k		-10.0715
+	-delta_H	25.355		kJ/mol
+#	deltafH		-378.9		kcal/mol
+	-analytic	3.5104e1 -6.1568e-3 -1.3379e4 -8.7697 2.0670e6
+#	Range		0-350
+	-Vm		20.0332 41.1373 -10.4257 -4.4796 1.2513
+#	Extrapol	supcrt92
+#	Ref		SSH97, SK93
+   
+Zn+2 + CH3COOH = ZnCH3COO+ + H+
+	-llnl_gamma	4.0    
+	log_k		-3.1519
+	-delta_H	-9.87424	kJ/mol
+#	deltafH		-155.12		kcal/mol
+	-analytic	-7.9367 2.8564e-3 -1.4514e3 2.5010 2.3343e5
+#	Range		0-350
+	-Vm		4.8484 4.06 4.1473 -2.9468 0.41
+#	Extrapol	supcrt92
+#	Ref		SSH97, SK93
+ 
+Zn+2 + Cl- = ZnCl+
+	-llnl_gamma	4.0    
+	log_k		0.1986
+	-delta_H	43.317		kJ/mol
+#	deltafH		-66.24		kcal/mol
+	-analytic	1.1235e2 4.4461e-2 -4.1662e3 -4.5023e1 -6.5042e1
+#	Range		0-350
+	-Vm		14.8 -3.91 -105.7 -2.62 0.203 4 0 0 -5.05e-2 1 # APP14
+#	Extrapol	supcrt92
+#	Ref		SSH97
+
+2 Cl- + Zn+2 = ZnCl2
+	-llnl_gamma	3.0    
+	log_k		0.2507
+	-delta_H	31.1541		kJ/mol
+#	deltafH		-109.08		kcal/mol
+	-analytic	1.7824e2 7.5733e-2 -4.6251e3 -7.4770e1 -7.2224e1
+#	Range		0-350
+	-Vm		-10.1 4.57 241 -2.97 -1e-3 # APP14
+#	Extrapol	supcrt92
+#	Ref		SSH97
+
+3 Cl- + Zn+2 = ZnCl3-
+	-llnl_gamma	4.0    
+	log_k		-0.0198
+	-delta_H	22.5894		kJ/mol
+#	deltafH		-151.06		kcal/mol
+	-analytic	1.3889e2 7.4712e-2 -2.1527e3 -6.2200e1 -3.3633e1
+#	Range		0-350
+	-Vm		0.772 15.5 -0.349 -3.42 1.25 0 -7.77 0 0 1 # APP14
+#	Extrapol	supcrt92
+#	Ref		SSH97
+
+4 Cl- + Zn+2 = ZnCl4-2
+	-llnl_gamma	4.0    
+	log_k		0.8605
+	-delta_H	4.98733		kJ/mol
+#	deltafH		-195.2		kcal/mol
+	-analytic	8.4294e1 7.0021e-2 3.9150e2 -4.2664e1 6.0834
+#	Range		0-300
+	-Vm		28.42 28 -5.26 -3.94 2.67 0 0 0 4.62e-2 1 # APP14
+#	Extrapol	supcrt92
+#	Ref		SSH97?
+ 
+Zn+2 + H2O = ZnOH+ + H+
+	-llnl_gamma	4.0    
+	log_k		-8.96
+#	deltafH		-0		kcal/mol
+	-analytic	-7.8600e-1 -2.9499e-4 -2.8673e3 6.1892e-1 -4.2576e1
+#	Range		25-300
+	-Vm		1.1499 -4.9677 7.6896 -2.5735 0.326
+#	Extrapol	supcrt92, ?
+#	Ref		SSW+97, 87bou/bar differ by 0.8 log K at 0C, 2.7 log K at 300C
+ 
+Zn+2 + SO4-2 = ZnSO4
+	-llnl_gamma	3.0    
+	log_k		2.3062
+	-delta_H	15.277		kJ/mol
+#	deltafH		-1047.71	kJ/mol
+	-analytic	1.3640e2 5.1256e-2 -3.4422e3 -5.5695e1 -5.8501e1
+#	Range		0-200
+	-Vm		2.51 0 18.8 # APP14
+#	Extrapol	69hel
+#	Ref		WEP+82
+
+#---------------------------
+# carbfix.dat additions and changes
+#---------------------------
+
+HS- + H+ = H2S
+	-llnl_gamma	3.0
+	log_k		6.97791 # SS97
+	-analytic	-782.43945 -0.361261 20565.7315 328.67496 0 1.6722e-4 # SS97
+	-Vm		7.81 2.96 -0.46 # phreeqc.dat
+
+2 H2O + Al+3 = Al(OH)2+ + 2 H+
+	-llnl_gamma	4.0
+	log_k		-10.5945 # llnl.dat
+	-analytic	4.4036e+001 2.0168e-002 -5.5455e+003 -1.6987e+001 -8.6545e+001 # llnl.dat
+	-Vm			2.1705 -2.4811 6.7241 -2.6763 0.95700 0 0 0 0 0 # SSW+97 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16
+
+Al+3 + SiO2 + 2 H2O = AlH3SiO4+2 + H+
+	-llnl_gamma	4.5
+	log_k		-2.38 # P+96
+	-analytic	5.241793953846094 0.005624769230769303 -2772.442855034987 0 0 0 # P+96
+	-Vm			0.16 -7.23 8.61 -2.4800 0.88000 # TS01 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16
+
+SO4-2 + Al+3 = AlSO4+
+	-llnl_gamma	4.0
+	log_k		3.17527 # TS01 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16
+	-analytic	-6034.286233487146 -2.009118445366823 225586.09598339273 2388.3098402377414 -8.473342720127227e6 0.000736431615071334 # TS01 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16
+	-Vm			1.833 -3.3057 7.0494 -2.6423 2.4143 # TS01 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16
+
+4 H2O + Na+ + Al+3 = NaAl(OH)4 + 4 H+
+	-llnl_gamma	3.0
+	log_k		-22.9 # TS01 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16
+	-analytic	-319.6003434647659 -0.1452549158200939 2048.487394301387 134.79387929123214 -579779.0987586592 0.00006885771169878286 # TS01 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16
+	-Vm			9.1267 14.3411 0.1121 -3.3719 0 # TS01 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16
+
+Mg+2 + CO3-2 = MgCO3
+	-llnl_gamma	3.0
+	log_k		3.01 # SBS14
+	-analytic	5.5093 -0.00017143 -734.208 0 0 0 # SBS14
+	-Vm			-0.7355 -9.5745 9.5062 -2.3831 -0.038 # SSH97 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16
+
+Mg+2 + HCO3- = MgHCO3+
+	-llnl_gamma	4.0
+	log_k		1.10 # SBS14
+	-analytic	-8.8935 0.01694 1474.786 0 0 0 # SBS14
+	-Vm			3.271 0.206 5.669 -2.7880 0.59900 # SK95 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16
+
+Na+ + CO3-2 = NaCO3-
+	-llnl_gamma	4.0
+	log_k		1.01 # SBS13
+	-analytic	4.1659 0 -941.150 0 0 0 # SBS13
+	-Vm			7.642732 2.993503 2.328077 -2.902751 1.507948 # DEW17 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16
+
+Na+ + HCO3- = NaHCO3
+	-llnl_gamma	3.0
+	log_k		-0.18 # SBS13
+	-analytic	1.8528 0 -606.240 0 0 0 # SBS13
+	-Vm			0.431 # APP14
+
+HCO3- + Ca+2 = CaHCO3+
+	-llnl_gamma	4.0
+	log_k		1.0467 # llnl.dat
+	-analytic	5.5985e+001 3.4639e-002 -3.6972e+002 -2.5864e+001 -5.7859e+000 # llnl.dat
+	-Vm			3.706 1.267 5.252 -2.8310 0.30800 # SK95 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16
+
+Na+ + SO4-2 = NaSO4-
+	-llnl_gamma	4.0
+	log_k		0.702779 # MS97 + CHNOSZ/OBIGT/SUPCRTBL - D08
+	-analytic	-1515.4130255698833 -0.5496881710640973 53009.74446438346 607.5403646933713 -1.7958467164664706e6 0.00021478523226344507 # MS97 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16
+	-Vm			1e-5 16.4 -0.0678 -1.05 4.14 0 6.86 0 0.0242 0.53 # APP14
+
+Fe+3 + 2 H2O = Fe(OH)2+ + 2 H+
+	-llnl_gamma	4.0
+	log_k		-5.6502 # SSW+97 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16
+	-analytic	-311.3248470052558 -0.1252808696431922 9665.364708433648 127.49811415837463 -849396.8730633351 0.00005263379396466626 # SSW+97 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16
+	-Vm			-3.7118 -16.8408 12.3595 -2.0827 0.7191 # SSW+97 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16
+
+Fe+3 + 3 H2O = Fe(OH)3 + 3 H+
+	-llnl_gamma	3.0
+	log_k		-12.0185 # SSW+97 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16
+	-analytic	-741.3725966104283 -0.26505708328056 26205.378230673232 296.5340355414264 -1.972081032472368e6 0.00010032479998977653 # SSW+97 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16
+	-Vm			2.7401 -1.0905 6.1776 -2.7338 -0.03 # SSW+97 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16
+
+Fe+3 + 4 H2O = Fe(OH)4- + 4 H+
+	-llnl_gamma	4.0
+	log_k		-21.6225 # SSW+97 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16
+	-analytic	1533.5014901840032 0.45075510400897445 -69859.23735739749 -593.4694075764281 2.3641904800567343e6 -0.00014964010950998835 # SSW+97 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16
+	-Vm			2.3837 -1.9602 6.5182 -2.6979 1.4662 # SSW+97 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16
+
+2 H2O + Fe+2 = Fe(OH)2 + 2 H+
+	-llnl_gamma	3.0
+	log_k		-20.4049 # SSW+97 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16
+	-analytic	-325.1339790725869 -0.1345716716871417 5315.653600095374 132.16984714439332 -459607.68923879805 0.000057906348553908315 # SSW+97 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16
+	-Vm			-0.5029 -9.0053 9.2791 -2.4066 -0.03 # SSW+97 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16
+
+3 H2O + Fe+2 = Fe(OH)3- + 3 H+
+	-llnl_gamma	4.0
+	log_k		-29.208 # SSW+97 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16
+	-analytic	1906.044327275795 0.5662477247894362 -88119.68431429783 -741.1535184277503 3.7592690582787376e6 -0.0001898657106678743 # SSW+97 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16
+	-Vm			0.6272 -6.244 8.1905 -2.5208 1.8564 # SSW+97 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16
+
+H+ + ClO- = HClO
+	-llnl_gamma	3.0
+	log_k		7.55236 # SSW+97 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16
+	-analytic	-2041.6086043936152 -0.6683042462929405 80422.12116400951 805.7772200117705 -3.2667035060825506e6 0.00024280864184851264 # SSW+97 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16
+	-Vm			5.5927 5.8751 3.4387 -3.0218 -0.1734 # SSW+97 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16
+
+H+ + ClO2- = HClO2
+	-llnl_gamma	3.0
+	log_k		1.98189 # SSW+97 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16
+	-analytic	-2249.8186120868168 -0.7355468012526403 86690.01133768198 887.6588357902062 -3.5397309172713878e6 0.00026672471518723433 # SSW+97 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16
+	-Vm			7.6706 10.9455 1.4527 -3.2314 -0.3415 # SSW+97 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16
+
+H+ + S2O3-- = HS2O3-
+	-llnl_gamma	4.0
+	log_k		1.68836 # SSW+97 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16
+	-analytic	-1611.0948316547294 -0.5495686401519247 59194.43018784251 640.1240524484979 -2.166923306383505e6 0.00020844502892650532 # SSW+97 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16
+	-Vm			6.1964 7.351 2.8549 -3.0828 1.1676 # SSW+97 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16
+
+K+ + H2O = KOH + H+
+	-llnl_gamma	3.0
+	log_k		-14.4386 # SSW+97 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16
+	-analytic	-477.55011247018905 -0.1442523288404146 18222.588641689916 183.69951482387626 -1.2139398662316576e6 0.0000461802984447927 # SSW+97 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16
+	-Vm			3.7938 1.4839 5.1619 -2.8402 -0.03 # SSW+97 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16
+
+
+
+#---------------------------
+# 66 other aqueous species
+#---------------------------
+H2O +  Ba+2 +  B(OH)3  =  BaB(OH)4+ + H+
+        -llnl_gamma           4.0    
+        log_k           -7.8012
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	BaB(OH)4+
+#	Enthalpy of formation:	-0 kcal/mol
+ 
+  HCO3- +  Ba+2  =  BaCO3 + H+
+        -llnl_gamma           3.0    
+        log_k           -7.6834
+	-delta_H	31.5808	kJ/mol	# Calculated enthalpy of reaction	BaCO3
+#	Enthalpy of formation:	-285.85 kcal/mol
+        -analytic 2.1878e+002 5.2368e-002 -8.2472e+003 -8.6644e+001 -1.2875e+002
+#       -Range:  0-300
+
+ Cl- +  Ba+2  =  BaCl+
+        -llnl_gamma           4.0    
+        log_k           -0.4977
+	-delta_H	11.142	kJ/mol	# Calculated enthalpy of reaction	BaCl+
+#	Enthalpy of formation:	-165.77 kcal/mol
+        -analytic 1.1016e+002 4.2325e-002 -2.8039e+003 -4.6010e+001 -4.3785e+001
+#       -Range:  0-300
+
+ F- +  Ba+2  =  BaF+
+        -llnl_gamma           4.0    
+        log_k           -0.1833
+	-delta_H	8.95376	kJ/mol	# Calculated enthalpy of reaction	BaF+
+#	Enthalpy of formation:	-206.51 kcal/mol
+        -analytic 1.0349e+002 4.0336e-002 -2.5195e+003 -4.3334e+001 -3.9346e+001
+#       -Range:  0-300
+
+ NO3- +  Ba+2  =  BaNO3+
+        -llnl_gamma           4.0    
+        log_k           +0.9
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	BaNO3+
+#	Enthalpy of formation:	-0 kcal/mol
+ 
+ H2O +  Ba+2  =  BaOH+ + H+
+        -llnl_gamma           4.0    
+        log_k           -13.47
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	BaOH+
+#	Enthalpy of formation:	-0 kcal/mol
+
+
+Ce+3 + 0.5 H2O  =  Ce+2 + H+ +0.25 O2 
+        -llnl_gamma           4.5    
+        log_k           -83.6754
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Ce+2
+#	Enthalpy of formation:	-0 kcal/mol
+ 
+H+ +  Ce+3 + 0.25 O2  =  Ce+4 +0.5 H2O 
+        -llnl_gamma           5.5    
+        log_k           -7.9154
+	-delta_H	0	      	# Not possible to ca
+	
+2.0 HCO3- +  Ce+3  =  Ce(CO3)2- +2.0 H+
+        -llnl_gamma           4.0    
+        log_k           -8.1576
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Ce(CO3)2-
+#	Enthalpy of formation:	-0 kcal/mol
+ 
+2.0 HPO4-2 +  Ce+3  =  Ce(HPO4)2-
+        -llnl_gamma           4.0    
+        log_k           +8.7000
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Ce(HPO4)2-
+#	Enthalpy of formation:	-0 kcal/mol
+ 
+2.0 H2O +  Ce+4  =  Ce(OH)2+2 +2.0 H+
+        -llnl_gamma           4.5    
+        log_k           +2.0098
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Ce(OH)2+2
+#	Enthalpy of formation:	-0 kcal/mol
+ 
+2.0 HPO4-2 +  Ce+3  =  Ce(PO4)2-3 +2.0 H+
+        -llnl_gamma           4.0    
+        log_k           -6.1437
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Ce(PO4)2-3
+#	Enthalpy of formation:	-0 kcal/mol
+ 
+2.0 H2O + 2.0 Ce+4  =  Ce2(OH)2+6 +2.0 H+
+        -llnl_gamma           6.0    
+        log_k           +3.0098
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Ce2(OH)2+6
+#	Enthalpy of formation:	-0 kcal/mol
+ 
+5.0 H2O + 3.0 Ce+3  =  Ce3(OH)5+4 +5.0 H+
+        -llnl_gamma           5.5    
+        log_k           -33.4754
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Ce3(OH)5+4
+#	Enthalpy of formation:	-0 kcal/mol
+
+HCO3- +  Ce+3  =  CeCO3+ + H+
+        -llnl_gamma           4.0    
+        log_k           -2.9284
+	-delta_H	93.345	kJ/mol	# Calculated enthalpy of reaction	CeCO3+
+#	Enthalpy of formation:	-309.988 kcal/mol
+        -analytic 2.3292e+002 5.3153e-002 -7.1180e+003 -9.2061e+001 -1.1114e+002
+#       -Range:  0-300
+
+Cl- +  Ce+3  =  CeCl+2
+        -llnl_gamma           4.5    
+        log_k           +0.3086
+	-delta_H	14.7821	kJ/mol	# Calculated enthalpy of reaction	CeCl+2
+#	Enthalpy of formation:	-203.8 kcal/mol
+        -analytic 8.3534e+001 3.8166e-002 -2.0058e+003 -3.5504e+001 -3.1324e+001
+#       -Range:  0-300
+
+2.0 Cl- +  Ce+3  =  CeCl2+
+        -llnl_gamma           4.0    
+        log_k           +0.0308
+	-delta_H	20.7777	kJ/mol	# Calculated enthalpy of reaction	CeCl2+
+#	Enthalpy of formation:	-242.3 kcal/mol
+        -analytic 2.3011e+002 8.1428e-002 -6.1292e+003 -9.4468e+001 -9.5708e+001
+#       -Range:  0-300
+
+3.0 Cl- +  Ce+3  =  CeCl3
+        -llnl_gamma           3.0    
+        log_k           -0.3936
+	-delta_H	15.4766	kJ/mol	# Calculated enthalpy of reaction	CeCl3
+#	Enthalpy of formation:	-283.5 kcal/mol
+        -analytic 4.4073e+002 1.2994e-001 -1.2308e+004 -1.7722e+002 -1.9218e+002
+#       -Range:  0-300
+
+4.0 Cl- +  Ce+3  =  CeCl4-
+        -llnl_gamma           4.0    
+        log_k           -0.7447
+	-delta_H	-1.95811	kJ/mol	# Calculated enthalpy of reaction	CeCl4-
+#	Enthalpy of formation:	-327.6 kcal/mol
+        -analytic 5.2230e+002 1.3490e-001 -1.4859e+004 -2.0747e+002 -2.3201e+002
+#       -Range:  0-300
+
+ClO4- +  Ce+3  =  CeClO4+2
+        -llnl_gamma           4.5    
+        log_k           +1.9102
+	-delta_H	-49.0197	kJ/mol	# Calculated enthalpy of reaction	CeClO4+2
+#	Enthalpy of formation:	-210.026 kcal/mol
+        -analytic -1.3609e+001 1.8115e-002 3.9869e+003 -1.3033e+000 6.2215e+001
+#       -Range:  0-300
+
+F- +  Ce+3  =  CeF+2
+        -llnl_gamma           4.5    
+        log_k           +4.2221
+	-delta_H	23.2212	kJ/mol	# Calculated enthalpy of reaction	CeF+2
+#	Enthalpy of formation:	-242 kcal/mol
+        -analytic 1.0303e+002 4.1730e-002 -2.8424e+003 -4.1094e+001 -4.4383e+001
+#       -Range:  0-300
+
+2.0 F- +  Ce+3  =  CeF2+
+        -llnl_gamma           4.0    
+        log_k           +7.2714
+	-delta_H	15.0624	kJ/mol	# Calculated enthalpy of reaction	CeF2+
+#	Enthalpy of formation:	-324.1 kcal/mol
+        -analytic 2.5063e+002 8.5224e-002 -6.2219e+003 -1.0017e+002 -9.7160e+001
+#       -Range:  0-300
+
+3.0 F- +  Ce+3  =  CeF3
+        -llnl_gamma           3.0    
+        log_k           +9.5144
+	-delta_H	-6.0668	kJ/mol	# Calculated enthalpy of reaction	CeF3
+#	Enthalpy of formation:	-409.3 kcal/mol
+        -analytic 4.6919e+002 1.3664e-001 -1.1745e+004 -1.8629e+002 -1.8340e+002
+#       -Range:  0-300
+
+4.0 F- +  Ce+3  =  CeF4-
+        -llnl_gamma           4.0    
+        log_k           +11.3909
+	-delta_H	-45.6056	kJ/mol	# Calculated enthalpy of reaction	CeF4-
+#	Enthalpy of formation:	-498.9 kcal/mol
+        -analytic 5.3522e+002 1.3856e-001 -1.2722e+004 -2.1112e+002 -1.9868e+002
+#       -Range:  0-300
+
+HPO4-2 +  H+ +  Ce+3  =  CeH2PO4+2
+        -llnl_gamma           4.5    
+        log_k           +9.6684
+	-delta_H	-16.2548	kJ/mol	# Calculated enthalpy of reaction	CeH2PO4+2
+#	Enthalpy of formation:	-480.1 kcal/mol
+        -analytic 1.1338e+002 6.3771e-002 5.2908e+001 -4.9649e+001 7.9189e-001
+#       -Range:  0-300
+
+HCO3- +  Ce+3  =  CeHCO3+2
+        -llnl_gamma           4.5    
+        log_k           +1.9190
+	-delta_H	8.77803	kJ/mol	# Calculated enthalpy of reaction	CeHCO3+2
+#	Enthalpy of formation:	-330.2 kcal/mol
+        -analytic 4.4441e+001 3.2077e-002 -3.0714e+002 -2.0622e+001 -4.8060e+000
+#       -Range:  0-300
+
+HPO4-2 +  Ce+3  =  CeHPO4+
+        -llnl_gamma           4.0    
+        log_k           +5.2000
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	CeHPO4+
+#	Enthalpy of formation:	-0 kcal/mol
+
+NO3- +  Ce+3  =  CeNO3+2
+        -llnl_gamma           4.5    
+        log_k           +1.3143
+	-delta_H	-26.6563	kJ/mol	# Calculated enthalpy of reaction	CeNO3+2
+#	Enthalpy of formation:	-223.2 kcal/mol
+        -analytic 2.2772e+001 2.5931e-002 1.9950e+003 -1.4490e+001 3.1124e+001
+#       -Range:  0-300
+
+H2O +  Ce+3  =  CeO+ +2.0 H+
+        -llnl_gamma           4.0    
+        log_k           -16.4103
+	-delta_H	112.202	kJ/mol	# Calculated enthalpy of reaction	CeO+
+#	Enthalpy of formation:	-208.9 kcal/mol
+        -analytic 1.9881e+002 3.1302e-002 -1.4331e+004 -7.1323e+001 -2.2368e+002
+#       -Range:  0-300
+
+2.0 H2O +  Ce+3  =  CeO2- +4.0 H+
+        -llnl_gamma           4.0    
+        log_k           -38.758
+	-delta_H	308.503	kJ/mol	# Calculated enthalpy of reaction	CeO2-
+#	Enthalpy of formation:	-230.3 kcal/mol
+        -analytic 1.0059e+002 3.4824e-003 -1.5873e+004 -3.3056e+001 -4.7656e+005
+#       -Range:  0-300
+
+2.0 H2O +  Ce+3  =  CeO2H +3.0 H+
+        -llnl_gamma           3.0    
+        log_k           -26.1503
+	-delta_H	228.17	kJ/mol	# Calculated enthalpy of reaction	CeO2H
+#	Enthalpy of formation:	-249.5 kcal/mol
+        -analytic 3.5650e+002 4.6708e-002 -2.4320e+004 -1.2731e+002 -3.7959e+002
+#       -Range:  0-300
+
+H2O +  Ce+3  =  CeOH+2 + H+
+        -llnl_gamma           4.5    
+        log_k           -8.4206
+	-delta_H	73.2911	kJ/mol	# Calculated enthalpy of reaction	CeOH+2
+#	Enthalpy of formation:	-218.2 kcal/mol
+        -analytic 7.5809e+001 1.2863e-002 -6.7244e+003 -2.6473e+001 -1.0495e+002
+#       -Range:  0-300
+
+H2O +  Ce+4  =  CeOH+3 + H+
+        -llnl_gamma           5.0    
+        log_k           +3.2049
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	CeOH+3
+#	Enthalpy of formation:	-0 kcal/mol
+ 
+HPO4-2 +  Ce+3  =  CePO4 + H+
+        -llnl_gamma           3.0    
+        log_k           -0.9718
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	CePO4
+#	Enthalpy of formation:	-0 kcal/mol
+ 
+SO4-2 +  Ce+3  =  CeSO4+
+        -llnl_gamma           4.0    
+        log_k           -3.687
+	-delta_H	19.2464	kJ/mol	# Calculated enthalpy of reaction	CeSO4+
+#	Enthalpy of formation:	-380.2 kcal/mol
+        -analytic 3.0156e+002 8.5149e-002 -1.1025e+004 -1.1866e+002 -1.7213e+002
+#       -Range:  0-300	
+
+2.0 H+ +  Pb+2 + 0.5 O2  =  Pb+4 + H2O 
+        -llnl_gamma           5.5    
+        log_k           -14.1802
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Pb+4
+#	Enthalpy of formation:	-0 kcal/mol
+
+2.0 HCO3- +  Pb+2  =  Pb(CO3)2-2 +2.0 H+
+        -llnl_gamma           4.0    
+        log_k           -11.2576
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Pb(CO3)2-2
+#	Enthalpy of formation:	-0 kcal/mol
+ 
+2.0 ClO3- +  Pb+2  =  Pb(ClO3)2
+        -llnl_gamma           3.0    
+        log_k           -0.5133
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Pb(ClO3)2
+#	Enthalpy of formation:	-0 kcal/mol
+ 
+2.0 H2O +  Pb+2  =  Pb(OH)2 +2.0 H+
+        -llnl_gamma           3.0    
+        log_k           -17.0902
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Pb(OH)2
+#	Enthalpy of formation:	-0 kcal/mol
+ 
+3.0 H2O +  Pb+2  =  Pb(OH)3- +3.0 H+
+        -llnl_gamma           4.0    
+        log_k           -28.0852
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Pb(OH)3-
+#	Enthalpy of formation:	-0 kcal/mol
+ 
+2.0 Pb+2 +  H2O  =  Pb2OH+3 + H+
+        -llnl_gamma           5.0    
+        log_k           -6.3951
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Pb2OH+3
+#	Enthalpy of formation:	-0 kcal/mol
+ 
+4.0 H2O + 3.0 Pb+2  =  Pb3(OH)4+2 +4.0 H+
+        -llnl_gamma           4.5    
+        log_k           -23.8803
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Pb3(OH)4+2
+#	Enthalpy of formation:	-0 kcal/mol
+ 
+4.0 Pb+2 + 4.0 H2O  =  Pb4(OH)4+4 +4.0 H+
+        -llnl_gamma           5.5    
+        log_k           -20.8803
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Pb4(OH)4+4
+#	Enthalpy of formation:	-0 kcal/mol
+ 
+8.0 H2O + 6.0 Pb+2  =  Pb6(OH)8+4 +8.0 H+
+        -llnl_gamma           5.5    
+        log_k           -43.5606
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Pb6(OH)8+4
+#	Enthalpy of formation:	-0 kcal/mol
+ 
+
+ Pb+2 +  HCO3-  =  PbCO3 + H+
+        -llnl_gamma           3.0    
+        log_k           -3.7488
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	PbCO3
+#	Enthalpy of formation:	-0 kcal/mol
+ 
+ Pb+2 +  Cl-  =  PbCl+
+        -llnl_gamma           4.0    
+        log_k           +1.4374
+	-delta_H	4.53127	kJ/mol	# Calculated enthalpy of reaction	PbCl+
+#	Enthalpy of formation:	-38.63 kcal/mol
+        -analytic 1.1948e+002 4.3527e-002 -2.7666e+003 -4.9190e+001 -4.3206e+001
+#       -Range:  0-300
+
+2.0 Cl- +  Pb+2  =  PbCl2
+        -llnl_gamma           3.0    
+        log_k           +2.0026
+	-delta_H	8.14206	kJ/mol	# Calculated enthalpy of reaction	PbCl2
+#	Enthalpy of formation:	-77.7 kcal/mol
+        -analytic 2.2537e+002 7.7574e-002 -5.5112e+003 -9.2131e+001 -8.6064e+001
+#       -Range:  0-300
+
+3.0 Cl- +  Pb+2  =  PbCl3-
+        -llnl_gamma           4.0    
+        log_k           +1.6881
+	-delta_H	7.86174	kJ/mol	# Calculated enthalpy of reaction	PbCl3-
+#	Enthalpy of formation:	-117.7 kcal/mol
+        -analytic 2.5254e+002 8.9159e-002 -6.0116e+003 -1.0395e+002 -9.3880e+001
+#       -Range:  0-300
+
+4.0 Cl- +  Pb+2  =  PbCl4-2
+        -llnl_gamma           4.0    
+        log_k           +1.4909
+	-delta_H	-7.18811	kJ/mol	# Calculated enthalpy of reaction	PbCl4-2
+#	Enthalpy of formation:	-161.23 kcal/mol
+        -analytic 1.4048e+002 7.6332e-002 -1.1507e+003 -6.3786e+001 -1.7997e+001
+#       -Range:  0-300
+
+ Pb+2 +  ClO3-  =  PbClO3+
+        -llnl_gamma           4.0    
+        log_k           -0.2208
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	PbClO3+
+#	Enthalpy of formation:	-0 kcal/mol
+ 
+ Pb+2 +  F-  =  PbF+
+        -llnl_gamma           4.0    
+        log_k           +0.8284
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	PbF+
+#	Enthalpy of formation:	-0 kcal/mol
+ 
+2.0 F- +  Pb+2  =  PbF2
+        -llnl_gamma           3.0    
+        log_k           +1.6132
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	PbF2
+#	Enthalpy of formation:	-0 kcal/mol
+ 
+ Pb+2 +  HPO4-2 +  H+  =  PbH2PO4+
+        -llnl_gamma           4.0    
+        log_k           +1.5
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	PbH2PO4+
+#	Enthalpy of formation:	-0 kcal/mol
+ 
+ Pb+2 +  HPO4-2  =  PbHPO4
+        -llnl_gamma           3.0    
+        log_k           +3.1000
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	PbHPO4
+#	Enthalpy of formation:	-0 kcal/mol
+ 
+ Pb+2 +  NO3-  =  PbNO3+
+        -llnl_gamma           4.0    
+        log_k           +1.2271
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	PbNO3+
+#	Enthalpy of formation:	-0 kcal/mol
+ 
+ Pb+2 +  H2O  =  PbOH+ + H+
+        -llnl_gamma           4.0    
+        log_k           -7.6951
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	PbOH+
+#	Enthalpy of formation:	-0 kcal/mol
+ 
+2.0 HPO4-2 +  Pb+2  =  PbP2O7-2 + H2O
+        -llnl_gamma           4.0    
+        log_k           +7.4136
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	PbP2O7-2
+#	Enthalpy of formation:	-0 kcal/mol
+
+1.0 Sr+2 + 1.0 HCO3-  =  SrCO3 +1.0 H+
+        -llnl_gamma           3.0    
+        log_k           -7.4635
+	-delta_H	33.2544	kJ/mol	# Calculated enthalpy of reaction	SrCO3
+#	Enthalpy of formation:	-288.62 kcal/mol
+        -analytic 2.2303e+002 5.2582e-002 -8.4861e+003 -8.7975e+001 -1.3248e+002
+#       -Range:  0-300
+
+1.0 Sr+2 + 1.0 Cl-  =  SrCl+
+        -llnl_gamma           4.0    
+        log_k           -0.2485
+	-delta_H	7.58559	kJ/mol	# Calculated enthalpy of reaction	SrCl+
+#	Enthalpy of formation:	-169.79 kcal/mol
+        -analytic 9.4568e+001 3.9042e-002 -2.1458e+003 -4.0105e+001 -3.3511e+001
+#       -Range:  0-300
+
+1.0 Sr+2 + 1.0 F-  =  SrF+
+        -llnl_gamma           4.0    
+        log_k           +0.1393
+	-delta_H	4.8116	kJ/mol	# Calculated enthalpy of reaction	SrF+
+#	Enthalpy of formation:	-210.67 kcal/mol
+        -analytic 9.0295e+001 3.7609e-002 -1.9012e+003 -3.8379e+001 -2.9693e+001
+#       -Range:  0-300
+
+1.0 Sr+2 + 1.0 HPO4-2 + 1.0 H+  =  SrH2PO4+
+        -llnl_gamma           4.0    
+        log_k           +0.7300
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	SrH2PO4+
+#	Enthalpy of formation:	-0 kcal/mol
+ 
+1.0 Sr+2 + 1.0 HPO4-2  =  SrHPO4
+        -llnl_gamma           3.0    
+        log_k           +2.0600
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	SrHPO4
+#	Enthalpy of formation:	-0 kcal/mol
+ 
+1.0 Sr+2 + 1.0 NO3-  =  SrNO3+
+        -llnl_gamma           4.0    
+        log_k           +0.8000
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	SrNO3+
+#	Enthalpy of formation:	-0 kcal/mol
+ 
+1.0 Sr+2 + 1.0 H2O  =  SrOH+ +1.0 H+
+        -llnl_gamma           4.0    
+        log_k           -13.29
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	SrOH+
+#	Enthalpy of formation:	-0 kcal/mol
+ 
+2.0 HPO4-2 + 1.0 Sr+2  =  SrP2O7-2 +1.0 H2O
+        -llnl_gamma           4.0    
+        log_k           +1.6537
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	SrP2O7-2
+#	Enthalpy of formation:	-0 kcal/mol
+ 
+1.0 Sr+2 + 1.0 SO4-2  =  SrSO4
+        -llnl_gamma           3.0    
+        log_k           +2.3000
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	SrSO4
+#	Enthalpy of formation:	-0 kcal/mol
+
+
+
+PHASES
+
+#------------
+# 375 solids 
+#------------
+
+[(6)(CB)(CB)S]
+	S + O2 = SO2
+	log_k		63.04
+	-analytic	137.16 -0.320465 0 0 0 0.000241
+#	Range		0-350
+	-Vm		16.5
+#	Extrapol	supcrt92
+#	Ref		R01, calculations and fit by N17
+
+[(aro)-O-(aro)]
+	O = 0.5 O2
+	log_k		-20.610681
+	-delta_H	30.240		kcal/mol
+	-analytic	-46.6 0.111 0 0 0 -7.99e-5
+#	Range		0-350
+	-Vm		-2.4
+#	Extrapol	supcrt92
+#	Ref		RH98
+
+Afwillite
+	Ca3Si2O4(OH)6 + 6 H+ = 2 SiO2 + 3 Ca+2 + 6 H2O
+	log_k		60.0452
+	-delta_H	-316.059	kJ/mol
+#	deltafH		-1143.31	kcal/mol
+	-analytic	1.8353e1 1.9014e-3 1.8478e4 -6.6311 -4.0227e5
+#	Range		0-300
+	-Vm		129.23 # thermo.com.V8.R6+.tdat
+#	Extrapol	Cp integration
+#	Ref		82sar/bar
+
+Akermanite
+	Ca2MgSi2O7 + 6 H+ = Mg+2 + 2 Ca+2 + 2 SiO2 + 3 H2O
+	log_k		45.3190
+	-delta_H	-288.575	kJ/mol
+#	deltafH		-926.497	kcal/mol
+	-analytic	-4.8295e1 -8.5613e-3 2.0880e4 1.3798e1 -7.1975e5
+#	Range		0-350
+	-Vm		92.81
+#	Extrapol	supcrt92
+#	Ref		HDN+78
+
+Al
+	Al + 3 H+ + 0.75 O2 = Al+3 + 1.5 H2O
+	log_k		149.9292
+	-delta_H	-958.059	kJ/mol
+#	deltafH		0		kJ/mol
+	-analytic	-1.8752e2 -4.6187e-2 5.7127e4 6.6270e1 -3.8952e5
+#	Range		0-300
+	-Vm		9.99 # thermo.com.V8.R6+.tdat
+#	Extrapol	Cp integration
+#	Ref		CWM89
+
+Al2(SO4)3
+	Al2(SO4)3 = 2 Al+3 + 3 SO4-2
+	log_k		19.0535
+	-delta_H	-364.566	kJ/mol
+#	deltafH		-3441.04	kJ/mol
+	-analytic	-6.1001e2 -2.4268e-1 2.9194e4 2.4383e2 4.5573e2
+#	Range		0-300
+	-Vm		126.25 # thermo.com.V8.R6+.tdat
+#	Extrapol	Cp integration
+#	Ref		RHF79
+
+Alabandite
+	MnS + H+ = HS- + Mn+2
+	log_k		-0.3944
+	-delta_H	-23.3216	kJ/mol
+#	deltafH		-51		kcal/mol
+	-analytic	-1.5515e2 -4.8820e-2 4.9049e3 6.1765e1 7.6583e1
+#	Range		0-350
+	-Vm		21.46
+#	Extrapol	supcrt92
+#	Ref		HDN+78
+
+Albite
+	NaAlSi3O8 + 4 H+ = Al+3 + Na+ + 2 H2O + 3 SiO2
+	log_k		2.7645
+	-delta_H	-51.8523	kJ/mol
+#	deltafH		-939.68		kcal/mol
+	-analytic	-1.1694e1 1.4429e-2 1.3784e4 -7.2866 -1.6136e6
+#	Range		0-350
+	-Vm		100.25
+#	Extrapol	supcrt92
+#	Ref		HDN+78
+
+Albite_high
+	NaAlSi3O8 + 4 H+ = Al+3 + Na+ + 2 H2O + 3 SiO2
+	log_k		4.0832
+	-delta_H	-62.8562	kJ/mol
+#	deltafH		-937.05		kcal/mol
+	-analytic	-1.8957e1 1.3726e-2 1.4801e4 -4.9732 -1.6442e6
+#	Range		0-350
+	-Vm		100.25
+#	Extrapol	supcrt92
+#	Ref		HDN+78
+
+Albite_low
+	NaAlSi3O8 + 4 H+ = Al+3 + Na+ + 2 H2O + 3 SiO2
+	log_k		2.7645
+	-delta_H	-51.8523	kJ/mol
+#	deltafH		-939.68		kcal/mol
+	-analytic	-1.2860e1 1.4481e-2 1.3913e4 -6.9417 -1.6256e6
+#	Range		0-350
+	-Vm		100.25
+#	Extrapol	supcrt92
+#	Ref		HDN+78
+
+Alum-K
+	KAl(SO4)2:12H2O = Al+3 + K+ + 2 SO4-2 + 12 H2O
+	log_k		-4.8818
+	-delta_H	14.4139		kJ/mol
+#	deltafH		-1447		kcal/mol
+	-analytic	-8.8025e2 -2.5706e-1 2.2399e4 3.5434e2 3.4978e2
+#	Range		0-300
+	-Vm		269.54 # Marion+09
+#	Extrapol	Cp integration
+#	Ref		73bar/kna 
+
+Alunite
+	KAl3(OH)6(SO4)2 + 6 H+ = K+ + 2 SO4-2 + 3 Al+3 + 6 H2O
+	log_k	-0.3479
+	-delta_H	-231.856	kJ/mol
+#	deltafH		-1235.6		kcal/mol
+	-analytic	-6.8581e2 -2.2455e-1 2.6886e4 2.6758e2 4.1973e2
+#	Range		0-350
+	-Vm		205.40 # thermo.com.V8.R6+.tdat
+#	Extrapol	supcrt92
+#	Ref		HDN+78
+
+Amesite-14A
+	Mg4Al4Si2O10(OH)8 + 20 H+ = 2 SiO2 + 4 Al+3 + 4 Mg+2 + 14 H2O
+	log_k		75.4571
+	-delta_H	-797.098	kJ/mol
+#	deltafH		-2145.67	kcal/mol
+	-analytic	-5.4326e2 -1.4144e-1 5.4150e4 1.9361e2 8.4512e2
+#	Range		0-300
+	-Vm		205.4
+#	Extrapol	Cp integration
+#	Ref		78wol
+
+Andalusite
+	Al2SiO5 + 6 H+ = SiO2 + 2 Al+3 + 3 H2O
+	log_k		15.9445
+	-delta_H	-235.233	kJ/mol
+#	deltafH		-615.866	kcal/mol
+	-analytic	-7.1115e1 -3.2234e-2 1.2308e4 2.2357e1 1.9208e2
+#	Range		0-350
+	-Vm		51.53
+#	Extrapol	supcrt92
+#	Ref		HDN+78 differ by 1.6 log K at 0C, 0.5 log K at 350C
+
+Andradite
+	Ca3Fe2(SiO4)3 + 12 H+ = 2 Fe+3 + 3 Ca+2 + 3 SiO2 + 6 H2O
+	log_k		33.3352
+	-delta_H	-301.173	kJ/mol
+#	deltafH		-1380.35	kcal/mol
+	-analytic	1.3884e1 -2.3886e-2 1.5314e4 -8.1606 -4.2193e5
+#	Range		0-350
+	-Vm		131.85
+#	Extrapol	supcrt92
+#	Ref		HDN+78
+
+Anhydrite
+	CaSO4 = Ca+2 + SO4-2
+	log_k		-4.3064
+	-delta_H	-18.577		kJ/mol
+#	deltafH		-342.76		kcal/mol
+	-analytic	-2.0986e2 -7.8823e-2 5.0969e3 8.5642e1 7.9594e1
+#	Range		0-350
+	-Vm		45.94 # thermo.com.V8.R6+.tdat
+#	Extrapol	supcrt92
+#	Ref		HDN+78
+
+Annite
+	KFe3AlSi3O10(OH)2 + 10 H+ = Al+3 + K+ + 3 Fe+2 + 3 SiO2 + 6 H2O
+	log_k		29.4693
+	-delta_H	-259.964	kJ/mol
+#	deltafH		-1232.19	kcal/mol
+	-analytic	-4.0186e1 -1.4238e-2 1.8929e4 7.9859e0 -8.4343e5
+#	Range		0-350
+	-Vm		154.32
+#	Extrapol	supcrt92
+#	Ref		HDN+78
+
+Anorthite
+	CaAl2(SiO4)2 + 8 H+ = Ca+2 + 2 Al+3 + 2 SiO2 + 4 H2O
+	log_k		26.5780
+	-delta_H	-303.039	kJ/mol
+#	deltafH		-1007.55	kcal/mol
+	-analytic	3.9717e-1 -1.8751e-2 1.4897e4 -6.3078 -2.3885e5
+#	Range		0-350
+	-Vm		100.79
+#	Extrapol	supcrt92
+#	Ref		HDN+78
+
+Anthophyllite
+	Mg7Si8O22(OH)2 + 14 H+ = 7 Mg+2 + 8 H2O + 8 SiO2
+	log_k		66.7965
+	-delta_H	-483.486	kJ/mol
+#	deltafH		-2888.75	kcal/mol
+	-analytic	-1.2865e2 1.9705e-2 5.4853e4 1.9444e1 -3.8080e6
+#	Range		0-350
+	-Vm		264.4
+#	Extrapol	supcrt92
+#	Ref		HDN+78
+
+Antigorite
+	Mg48Si34O85(OH)62 + 96 H+ = 34 SiO2 + 48 Mg+2 + 79 H2O 
+	log_k		477.1943
+	-delta_H	-3364.43	kJ/mol
+#	deltafH		-17070.9	kcal/mol
+	-analytic	-8.1630e2 -6.7780e-2 2.5998e5 2.2029e2 -9.3275e6
+#	Range		0-350
+	-Vm		1749.13
+#	Extrapol	supcrt92
+#	Ref		HDN+78
+
+Aragonite
+	CaCO3 + H+ = Ca+2 + HCO3-
+	log_k		1.9931
+	-delta_H	-25.8027	kJ/mol
+#	deltafH		-288.531	kcal/mol
+	-analytic	-1.4934e2 -4.8043e-2 4.9089e3 6.0284e1 7.6644e1
+#	Range		0-325
+	-Vm		34.15 # thermo.com.V8.R6+.tdat
+#	Extrapol	supcrt92
+#	Ref		HDN+78
+
+Arcanite
+	K2SO4 = SO4-2 + 2 K+
+	log_k		-1.8008
+	-delta_H	23.836		kJ/mol
+#	deltafH		-1437.78	kJ/mol
+	-analytic	-1.6428e2 -6.7762e-2 1.9879e3 7.1116e1 3.1067e1
+#	Range		0-300
+	-Vm		65.50 # Marion+05
+#	Extrapol	Cp integration
+#	Ref		RHF79
+
+Artinite
+	Mg2CO3(OH)2:3H2O + 3 H+ = HCO3- + 2 Mg+2 + 5 H2O
+	log_k		19.6560
+	-delta_H	-130.432	kJ/mol
+#	deltafH		-698.043	kcal/mol
+	-analytic	-2.8614e2 -6.7344e-2 1.5230e4 1.1104e2 2.3773e2
+#	Range		0-350
+	-Vm		96.9 # 97.85 Webmineral.com
+#	Extrapol	supcrt92
+#	Ref		HDN+78
+
+Atacamite
+	Cu4Cl2(OH)6 + 6 H+ = 2 Cl- + 4 Cu+2 + 6 H2O
+	log_k		14.2836
+	-delta_H	-132.001	kJ/mol
+#	deltafH		-1654.43	kJ/mol
+	-analytic	-2.6623e2 -4.8121e-2 1.5315e4 9.8395e1 2.6016e2
+#	Range		0-200
+	-Vm		56.80 # Webmineral.com
+#	Extrapol	Constant H approx
+#	Ref		87woo/gar
+
+Azurite
+	Cu3(CO3)2(OH)2 + 4 H+ = 2 H2O + 2 HCO3- + 3 Cu+2
+	log_k		9.1607
+	-delta_H	-122.298	kJ/mol
+#	deltafH		-390.1		kcal/mol
+	-analytic	-4.4042e2 -1.1934e-1 1.8053e4 1.7158e2 2.8182e2
+#	Range		0-350
+	-Vm		91.01
+#	Extrapol	supcrt92
+#	Ref		HDN+78
+
+B
+	B + 1.5 H2O + 0.75 O2 = B(OH)3
+	log_k		109.5654
+	-delta_H	-636.677	kJ/mol
+#	deltafH		0		kJ/mol
+	-analytic	8.0471e1 1.2577e-3 2.9653e4 -2.8593e1 4.6268e2
+#	Range		0-300
+	-Vm		4.386 # thermo.com.V8.R6+.tdat
+#	Extrapol	Cp integration
+#	Ref		CWM89
+
+B2O3
+	B2O3 + 3 H2O = 2 B(OH)3
+	log_k		5.5464
+	-delta_H	-18.0548	kJ/mol
+#	deltafH		-1273.5		kJ/mol
+	-analytic	9.0905e1 5.5365e-3 -2.6629e3 -3.1553e1 -4.1578e1
+#	Range		0-300
+	-Vm		28.30 # gfw/density
+#	Extrapol	Cp integration
+#	Ref		CWM89
+
+Bassanite
+	CaSO4:0.5H2O = 0.5 H2O + Ca+2 + SO4-2
+	log_k		-3.6615
+	-delta_H	-18.711		kJ/mol
+#	deltafH		-1576.89	kJ/mol
+	-analytic	-2.2010e2 -8.0230e-2 5.5092e3 8.9651e1 8.6031e1
+#	Range		0-300
+	-Vm		52.31 # thermo.com.V8.R6+.tdat
+#	Extrapol	Cp integration
+#	Ref		WEP+82
+
+Bassetite
+	Fe(UO2)2(PO4)2 + 2 H+ = Fe+2 + 2 HPO4-2 + 2 UO2+2
+	log_k		-17.7240
+	-delta_H	-114.841	kJ/mol
+#	deltafH		-1099.33	kcal/mol
+	-analytic	-5.7788e1 -4.5400e-2 4.0119e3 1.6216e1 6.8147e1
+#	Range		0-200
+	-Vm		256.19 # Webmineral.com
+#	Extrapol	Constant H approx
+#	Ref		78lan
+
+Beidellite-Ca
+        Ca.175Al2.35Si3.65O10(OH)2 + 7.4 H+ = 0.175 Ca+2 + 2.35 Al+3 + 3.65 SiO2 + 4.7 H2O
+	log_k		5.5914
+	-delta_H	-162.403	kJ/mol
+#	deltafH		-1370.66	kcal/mol
+	-analytic	3.872e1 -1.431e-1 0 0 0 9.036e-5
+#	Range		0-300
+	-Vm		133.081
+#	Extrapol	supcrt92, Cp integration
+#	Ref		Catalano13, 78 wol differ by 1.5 log K at 0C, 1 log K at 300C
+
+Beidellite-Fe 
+	Fe.175Al2.35Si3.65O10(OH)2 + 7.4 H+ = 0.175 Fe+2 + 2.35 Al+3 + 3.65 SiO2 + 4.7 H2O
+	log_k		4.6335
+	-delta_H	-154.65		kJ/mol
+#	deltafH		-1351.1		kcal/mol
+	-analytic	3.641e1 -1.391e-1 0 0 0 8.671e-5
+#	Range		0-300
+	-Vm		134.293
+#	Extrapol	supcrt92
+#	Ref		Catalano13
+
+Beidellite-K
+	K.35Al2.35Si3.65O10(OH)2 +7.4 H+ = 0.35 K+ + 2.35 Al+3 + 3.65 SiO2 + 4.7 H2O
+	log_k		5.3088
+	-delta_H	-150.834	kJ/mol
+#	deltafH		-1371.9		kcal/mol
+	-analytic	3.307e1 -1.254e-1 0 0 0 7.660e-5
+#	Range		0-300
+	-Vm		137.214
+#	Extrapol	supcrt92, Cp integration
+#	Ref		Catalano13, 78 wol differ by 2.9 log K at 0C, 1.7 log K at 300C
+
+Beidellite-Mg
+	Mg.175Al2.35Si3.65O10(OH)2 + 7.4 H+ = 0.175 Mg+2 + 2.35 Al+3 + 3.65 SiO2 + 4.7 H2O
+	log_k		5.5537
+	-delta_H	-165.455	kJ/mol
+#	deltafH		-1366.89	kcal/mol
+	-analytic	3.750e1 -1.415e-1 0 0 0 8.929e-5
+#	Range		0-300
+	-Vm		132.116
+#	Extrapol	supcrt92, Cp integration
+#	Ref		Catalano13, 78 wol differ by 2.4 log K at 0C, 1.4 log K at 300C
+
+Beidellite-Na
+	Na.35Al2.35Si3.65O10(OH)2 + 7.4 H+ = 0.35 Na+ + 2.35 Al+3 + 3.65 SiO2 + 4.7 H2O
+	log_k		5.6473
+	-delta_H	-155.846	kJ/mol
+#	deltafH		-1369.76	kcal/mol
+	-analytic	3.613e1 -1.347e-1 0 0 0 8.470e-5
+#	Range		0-300
+	-Vm		134.522
+#	Extrapol	supcrt92, Cp integration
+#	Ref		Catalano13, differ from 78 wol and Wilson+06 (which match) by 2.8 log K at 0C, 1.3 log K at 300C
+
+Berlinite
+	AlPO4 + H+ = Al+3 + HPO4-2
+	log_k		-7.2087
+	-delta_H	-96.6313	kJ/mol
+#	deltafH		-1733.85	kJ/mol
+	-analytic	-2.8134e2 -9.9933e-2 1.0308e4 1.0883e2 1.6094e2
+#	Range		0-300
+	-Vm		46.19 # Webmineral.com
+#	Extrapol	Cp integration
+#	Ref		WEP+82
+
+Bieberite
+	CoSO4:7H2O = Co+2 + SO4-2 + 7 H2O
+	log_k		-2.5051
+	-delta_H	11.3885		kJ/mol
+#	deltafH		-2980.02	kJ/mol
+	-analytic	-2.6405e2 -7.2497e-2 6.6673e3 1.0538e2 1.0411e2
+#	Range		0-300
+	-Vm		147.95 # Webmineral.com
+#	Extrapol	Cp integration
+#	Ref		WEP+82
+
+Bixbyite
+	Mn2O3 + 6 H+ = 2 Mn+3 + 3 H2O
+	log_k		-0.9655
+	-delta_H	-190.545	kJ/mol
+#	deltafH		-958.971	kJ/mol
+	-analytic	-1.1600e2 -2.8056e-3 1.3418e4 2.8639e1 2.0941e2
+#	Range		0-300
+	-Vm		31.89 # Webmineral.com, density 4.95
+#	Extrapol	Cp integration
+#	Ref		RHF79
+
+Boehmite
+	AlO2H + 3 H+ = Al+3 + 2 H2O
+	log_k		7.5642
+	-delta_H	-113.282	kJ/mol
+#	deltafH		-238.24		kcal/mol
+	-analytic	-1.2196e2 -3.1138e-2 8.8643e3 4.4075e1 1.3835e2
+#	Range		0-225
+	-Vm		19.535
+#	Extrapol	supcrt92
+#	Ref		HDN+78, 95pok/hel
+
+Borax
+	Na2(B4O5(OH)4):8H2O + 2 H+ = 2 Na+ + 4 B(OH)3 + 5 H2O
+	log_k		12.0395
+	-delta_H	80.5145		kJ/mol
+#	deltafH		-6288.44	kJ/mol
+	-analytic	7.8374e1 1.9328e-2 -5.3279e3 -2.1914e1 -8.3160e1
+#	Range		0-300
+	-Vm		222.66 # thermo.com.V8.R6+.tdat
+#	Extrapol	Cp integration
+#	Ref		WEP+82
+
+Boric_acid
+	B(OH)3 = B(OH)3
+	log_k		-0.1583
+	-delta_H	20.2651		kJ/mol
+#	deltafH		-1094.8		kJ/mol
+	-analytic	3.9122e1 6.4058e-3 -2.2525e3 -1.3592e1 -3.5160e1
+#	Range		0-300
+	-Vm		43.09 # thermo.com.V8.R6+.tdat
+#	Extrapol	Cp integration
+#	Ref		CWM89
+
+Bornite
+	Cu5FeS4 + 4 H+ = Cu+2 + Fe+2 + 4 Cu+ + 4 HS-
+	log_k		-102.4369
+	-delta_H	530.113		kJ/mol
+#	deltafH		-79.922		kcal/mol
+	-analytic	-7.0495e2 -2.0082e-1 -9.1376e3 2.8004e2 -1.4238e2
+#	Range		0-350
+	-Vm		98.6
+#	Extrapol	supcrt92
+#	Ref		HDN+78
+
+Brezinaite
+	Cr3S4 + 4 H+ = Cr+2 + 2 Cr+3 + 4 HS-
+	log_k		2.7883
+	-delta_H	-216.731	kJ/mol
+#	deltafH		-111.9		kcal/mol
+	-analytic	-7.0528e1 -3.6568e-2 1.0598e4 1.9665e1 1.8000e2
+#	Range		0-200
+	-Vm		69.16 # thermo.com.V8.R6+.tdat
+#	Extrapol	Cp integration
+#	Ref		78vau/cra
+
+Brochantite
+	Cu4(SO4)(OH)6 + 6 H+ = SO4-2 + 4 Cu+2 + 6 H2O
+	log_k		15.4363
+	-delta_H	-163.158	kJ/mol
+#	deltafH		-2198.72	kJ/mol
+	-analytic	-2.3609e2 -3.9046e-2 1.5970e4 8.4701e1 2.7127e2
+#	Range		0-200
+	-Vm		113.60 # thermo.com.V8.R6+.tdat
+#	Extrapol	Constant H approx
+#	Ref		87woo/gar
+
+Brucite
+	Mg(OH)2 + 2 H+ = Mg+2 + 2 H2O
+	log_k		16.2980
+	-delta_H	-111.34		kJ/mol
+#	deltafH		-221.39		kcal/mol
+	-analytic	-1.0280e2 -1.9759e-2 9.0180e3 3.8282e1 1.4075e2
+#	Range		0-350
+	-Vm		24.63
+#	Extrapol	supcrt92
+#	Ref		HDN+78
+
+Bunsenite
+	NiO + 2 H+ = H2O + Ni+2
+	log_k		12.4719
+	-delta_H	-100.069	kJ/mol
+#	deltafH		-57.3		kcal/mol
+	-analytic	-8.1664e1 -1.9796e-2 7.4064e3 3.0385e1 1.1559e2
+#	Range		0-350
+	-Vm		10.97
+#	Extrapol	supcrt92
+#	Ref		HDN+78
+
+C
+	C + H2O + O2 = H+ + HCO3-
+	log_k		64.1735
+	-delta_H	-391.961	kJ/mol
+#	deltafH		0		kcal/mol
+	-analytic	-3.5556e1 -3.3691e-2 1.9774e4 1.7548e1 3.0856e2
+#	Range		0-350
+	-Vm		5.298
+#	Extrapol	supcrt92
+#	Ref		HDN+78
+
+Ca
+	Ca  +2 H+ + 0.5 O2 = Ca+2 + H2O
+	log_k		139.8465
+	-delta_H	-822.855	kJ/mol
+#	deltafH		0		kJ/mol
+	-analytic	-1.1328e2 -2.6554e-2 4.7638e4 4.1989e1 -2.3545e5
+#	Range		0-300
+	-Vm		26.19 # thermo.com.V8.R6+.tdat
+#	Extrapol	Cp integration
+#	Ref		CWM89
+
+Ca-Al_Pyroxene
+	CaAl2SiO6 + 8 H+ = Ca+2 + SiO2 + 2 Al+3 + 4 H2O
+	log_k		35.9759
+	-delta_H	-361.548	kJ/mol
+#	deltafH		-783.793	kcal/mol
+	-analytic	-1.4664e2 -5.0409e-2 2.1045e4 5.1318e1 3.2843e2
+#	Range		0-350
+	-Vm		63.5
+#	Extrapol	supcrt92
+#	Ref		HDN+78
+
+Ca3Al2O6
+	Ca3Al2O6 + 12 H+ = 2 Al+3 + 3 Ca+2 + 6 H2O
+	log_k		113.0460
+	-delta_H	-833.336	kJ/mol
+#	deltafH		-857.492	kcal/mol
+	-analytic	-2.7163e2 -5.2897e-2 5.0815e4 9.2946e1 8.6300e2
+#	Range		0-200
+	-Vm		88.94 # thermo.com.V8.R6+.tdat
+#	Extrapol	Constant H approx
+#	Ref		82sar/bar
+
+Ca4Al2Fe2O10
+	Ca4Al2Fe2O10 + 20 H+ = 2 Al+3 + 2 Fe+3 + 4 Ca+2 + 10 H2O
+	log_k		140.5050
+	-delta_H	-1139.86	kJ/mol
+#	deltafH		-1211		kcal/mol
+	-analytic	-4.1808e2 -8.2787e-2 7.0288e4 1.4043e2 1.1937e3
+#	Range		0-200
+	-Vm		130.28 # thermo.com.V8.R6+.tdat
+#	Extrapol	Constant H approx
+#	Ref		82sar/bar
+
+CaAl2O4
+	CaAl2O4 + 8 H+ = Ca+2 + 2 Al+3 + 4 H2O
+	log_k		46.9541
+	-delta_H	-436.952	kJ/mol
+#	deltafH		-555.996	kcal/mol
+	-analytic	-3.0378e2 -7.9356e-2 3.0096e4 1.1049e2 4.6971e2
+#	Range		0-300
+	-Vm		53.02 # thermo.com.V8.R6+.tdat
+#	Extrapol	Cp integration
+#	Ref		82sar/bar
+
+CaAl4O7
+	CaAl4O7 + 14 H+ = Ca+2 + 4 Al+3 + 7 H2O
+	log_k		68.6138
+	-delta_H	-718.464	kJ/mol
+#	deltafH		-951.026	kcal/mol
+	-analytic	-3.1044e2 -6.7078e-2 4.4566e4 1.0085e2 7.5689e2
+#	Range		0-200
+	-Vm		89.35 # thermo.com.V8.R6+.tdat
+#	Extrapol	Constant H approx
+#	Ref		82sar/bar
+
+CaUO4
+	CaUO4 + 4 H+ = Ca+2 + UO2+2 + 2 H2O
+	log_k		15.9420
+	-delta_H	-131.46		kJ/mol
+#	deltafH		-2002.3		kJ/mol
+	-analytic	-8.7902e1 -1.9810e-2 9.2354e3 3.1832e1 1.4414e2
+#	Range		0-300
+	-Vm		45.92 # M13
+#	Extrapol	Cp integration
+#	Ref		92gre/fug
+
+Calcite
+	CaCO3 + H+ = Ca+2 + HCO3-
+	log_k		1.8487
+	-delta_H	-25.7149	kJ/mol
+#	deltafH		-288.552	kcal/mol
+	-analytic	-1.4978e2 -4.8370e-2 4.8974e3 6.0458e1 7.6464e1
+#	Range		0-350
+	-Vm		36.934
+#	Extrapol	supcrt92
+#	Ref		HDN+78
+
+Cattierite
+	CoS2 = Co+2 + S2-2
+	log_k		-29.9067
+#	deltafH		-36.589		kcal/mol
+	-analytic	-2.1970e2 -7.8585e-2 -1.9592e3 8.8809e1 -3.0507e1
+#	Range		0-300
+	-Vm		25.53 # thermo.com.V8.R6+.tdat
+#	Extrapol	Cp integration
+#	Ref		78vau/cra
+
+Celadonite
+	KMgAlSi4O10(OH)2 + 6 H+ = Al+3 + K+ + Mg+2 + 4 H2O + 4 SiO2
+	log_k		7.4575
+	-delta_H	-74.3957	kJ/mol
+#	deltafH		-1394.9		kcal/mol
+	-analytic	-3.3097e1 1.7989e-2 1.8919e4 -2.1219 -2.0588e6
+#	Range		0-300
+	-Vm		157.1
+#	Extrapol	supcrt92, Cp integration
+#	Ref		HDN+78, 78wol match
+
+Chalcanthite
+	CuSO4:5H2O = Cu+2 + SO4-2 + 5 H2O
+	log_k		-2.6215
+	-delta_H	6.57556		kJ/mol
+#	deltafH		-2279.68	kJ/mol
+	-analytic	-1.1262e2 -1.5544e-2 3.6176e3 4.1420e1 6.1471e1
+#	Range		0-200
+	-Vm		108.97 # thermo.com.V8.R6+.tdat
+#	Extrapol	Constant H approx
+#	Ref		WEP+82
+
+Chalcedony
+	SiO2 = SiO2
+	log_k		-3.7281
+	-delta_H	31.4093		kJ/mol
+#	deltafH		-217.282	kcal/mol
+	-analytic	-9.0068 9.3241e-3 4.0535e3 -1.0830 -7.5077e5
+#	Range		0-350
+	-Vm		22.68
+#	Extrapol	supcrt92
+#	Ref		HDN+78
+
+Chalcocite
+	Cu2S + H+ = HS- + 2 Cu+
+	log_k		-34.7342
+	-delta_H	206.748		kJ/mol
+#	deltafH		-19		kcal/mol
+	-analytic	-1.3703e2 -4.0727e-2 -7.1694e3 5.5963e1 -1.1183e2
+#	Range		0-350
+	-Vm		27.48
+#	Extrapol	supcrt92
+#	Ref		HDN+78
+
+Chalcocyanite
+	CuSO4 = Cu+2 + SO4-2
+        log_k		2.9239
+	-delta_H	-72.5128	kJ/mol
+#	deltafH		-771.4		kJ/mol
+	-analytic	5.8173 -1.6933e-2 2.0097e3 -1.8583 3.4126e1
+#	Range		0-200
+	-Vm		40.88 # thermo.com.V8.R6+.tdat
+#	Extrapol	Constant H approx
+#	Ref		CWM89
+
+Chalcopyrite
+	CuFeS2 + 2 H+ = Cu+2 + Fe+2 + 2 HS-
+	log_k		-32.5638
+	-delta_H	127.206		kJ/mol
+#	deltafH		-44.453		kcal/mol
+	-analytic	-3.1575e2 -9.8947e-2 8.3400e2 1.2522e2 1.3106e1
+#	Range		0-350
+	-Vm		42.83
+#	Extrapol	supcrt92
+#	Ref		HDN+78
+
+Chloromagnesite
+	MgCl2 = Mg+2 + 2 Cl-
+	log_k		21.8604
+	-delta_H	-158.802	kJ/mol
+#	deltafH		-641.317	kJ/mol
+	-analytic	-2.3640e2 -8.2017e-2 1.3480e4 9.5963e1 2.1042e2
+#	Range		0-300
+	-Vm		40.95 # Webmineral.com
+#	Extrapol	Cp integration
+#	Ref		RHF79
+
+Chromite
+	FeCr2O4 + 8 H+ = Fe+2 + 2 Cr+3 + 4 H2O
+	log_k		15.1685
+	-delta_H	-267.755	kJ/mol
+#	deltafH		-1444.83	kJ/mol
+	-analytic	-1.9060e2 -2.5695e-2 1.9465e4 5.9865e1 3.0379e2
+#	Range		0-300
+	-Vm		44.01 # thermo.com.V8.R6+.tdat
+#	Extrapol	Cp integration
+#	Ref		WEP+82
+
+Chrysotile
+	Mg3Si2O5(OH)4 + 6 H+ = 2 SiO2 + 3 Mg+2 + 5 H2O
+	log_k		31.1254
+	-delta_H	-218.041	kJ/mol
+#	deltafH		-1043.12	kcal/mol
+	-analytic	-9.2462e1 -1.1359e-2 1.8312e4 2.9289e1 -6.2342e5
+#	Range		0-350
+	-Vm		108.5
+#	Extrapol	supcrt92
+#	Ref		HDN+78
+
+Clinochlore-14A
+	Mg5Al2Si3O10(OH)8 + 16 H+ = 2 Al+3 + 3 SiO2 + 5 Mg+2 + 12 H2O
+	log_k		67.2391
+	-delta_H	-612.379	kJ/mol
+#	deltafH		-2116.96	kcal/mol
+	-analytic	-2.0441e2 -6.2268e-2 3.5388e4 6.9239e1 5.5225e2
+#	Range		0-350
+	-Vm		207.11
+#	Extrapol	supcrt92
+#	Ref		HDN+78, Wilson+06 differ by 0.4 log K at 0C, 1.6 log K at 300C
+
+Clinochlore-7A
+	Mg5Al2Si3O10(OH)8 + 16 H+ = 2 Al+3 + 3 SiO2 + 5 Mg+2 + 12 H2O
+	log_k		70.6124
+	-delta_H	-628.14		kJ/mol
+#	deltafH		-2113.2		kcal/mol
+	-analytic	-2.1644e2 -6.4187e-2 3.6548e4 7.4123e1 5.7037e2
+#	Range		0-350
+	-Vm		211.5
+#	Extrapol	supcrt92
+#	Ref		HDN+78
+
+Clinoptilolite-K
+	K3.467Al3.45Fe.017Si14.533O36:10.922H2O + 13.868 H+ = 0.017 Fe+3 + 3.45 Al+3 + 3.467 K+ + 14.533 SiO2 + 17.856 H2O
+	log_k		-10.9485
+	-delta_H	67.4862		kJ/mol
+#	deltafH		-4937.77	kcal/mol
+	-analytic	1.1697e1 6.9480e-2 4.7718e4 -4.7442e1 -7.6907e6
+#	Range		0-300
+	-Vm		655.93 # Webmineral.com, density 2.15
+#	Extrapol	Cp integration
+#	Ref		89db 7
+
+Clinozoisite
+	Ca2Al3Si3O12(OH) + 13 H+ = 2 Ca+2 + 3 Al+3 + 3 SiO2 + 7 H2O
+	log_k		43.2569
+	-delta_H	-457.755	kJ/mol
+#	deltafH		-1643.78	kcal/mol
+	-analytic	-2.8690e1 -3.7056e-2 2.2770e4 3.7880 -2.5834e5
+#	Range		0-300
+	-Vm		136.2
+#	Extrapol	supcrt92
+#	Ref		HDN+78, SH88
+
+Co
+	Co + 2 H+ + 0.5 O2 = Co+2 + H2O
+	log_k		52.5307
+	-delta_H	-337.929	kJ/mol
+#	deltafH		0		kJ/mol
+	-analytic	-6.2703e1 -2.0172e-2 1.8888e4 2.3391e1 2.9474e2
+#	Range		0-300
+	-Vm		6.67 # thermo.com.V8.R6+.tdat
+#	Extrapol	Cp integration
+#	Ref		RHF79
+
+Co2SiO4
+	Co2SiO4 + 4 H+ = SiO2 + 2 Co+2 + 2 H2O
+	log_k		6.6808
+	-delta_H	-88.6924	kJ/mol
+#	deltafH		-353.011	kcal/mol
+	-analytic	-3.9978 -3.7985e-3 5.1554e3 -1.5033 -1.6100e5
+#	Range		0-300
+	-Vm		44.52 # thermo.com.V8.R6+.tdat
+#	Extrapol	Cp integration
+#	Ref		WEP+82
+
+CoCl2
+	CoCl2 = Co+2 + 2 Cl-
+	log_k		8.2641
+	-delta_H	-79.5949	kJ/mol
+#	deltafH		-312.722	kJ/mol
+	-analytic	-2.2386e2 -8.0936e-2 8.8631e3 9.1528e1 1.3837e2
+#	Range		0-300
+	-Vm		38.69 # thermo.com.V8.R6+.tdat
+#	Extrapol	Cp integration
+#	Ref		WEP+82
+
+CoCl2:2H2O
+	CoCl2:2H2O = Co+2 + 2 Cl- + 2 H2O
+        log_k		4.6661
+	-delta_H	-40.7876	kJ/mol
+#	deltafH		-923.206	kJ/mol
+        -analytic	-5.6411e1 -2.3390e-2 3.0519e3 2.3361e1 5.1845e1
+#  	Range		0-200
+	-Vm		66.61 # thermo.com.V8.R6+.tdat
+#	Extrapol	Constant H approx
+#	Ref		WEP+82
+
+CoCl2:6H2O
+	CoCl2:6H2O = Co+2 + 2 Cl- + 6 H2O
+	log_k		2.6033
+	-delta_H	8.32709		kJ/mol
+#	deltafH		-2115.67	kJ/mol
+	-analytic	-1.5066e2 -2.2132e-2 5.0591e3 5.7743e1 8.5962e1
+#	Range		0-200
+	-Vm		123.66 # thermo.com.V8.R6+.tdat
+#	Extrapol	Constant H approx
+#	Ref		WEP+82
+
+CoFe2O4
+	CoFe2O4 + 8 H+ = Co+2 + 2 Fe+3 + 4 H2O
+	log_k		0.8729
+	-delta_H	-160.674	kJ/mol
+#	deltafH		-272.466	kcal/mol
+	-analytic	-3.0149e2 -7.9159e-2 1.5683e4 1.1046e2 2.4480e2
+#	Range		0-300
+	-Vm		44 # thermo.com.V8.R6+.tdat
+#	Extrapol	Cp integration
+#	Ref		74nau/ryz
+
+CoO
+	CoO + 2 H+ = Co+2 + H2O
+	log_k		13.5553
+	-delta_H	-106.05		kJ/mol
+#	deltafH		-237.946	kJ/mol
+	-analytic	-8.4424e1 -1.9457e-2 7.8616e3 3.1281e1 1.2270e2
+#	Range		0-300
+	-Vm		11.64 # gfw/density
+#	Extrapol	Cp integration
+#	Ref		WEP+82
+
+CoS
+	CoS + H+ = Co+2 + HS-
+	log_k		-7.3740
+	-delta_H	10.1755		kJ/mol
+#	deltafH		-20.182		kcal/mol
+	-analytic	-1.5128e2 -4.8484e-2 2.9553e3 5.9983e1 4.6158e1
+#	Range		0-300
+	-Vm		22.91 # thermo.com.V8.R6+.tdat
+#	Extrapol	Cp integration
+#	Ref		74nau/ryz
+
+CoSO4
+	CoSO4 = Co+2 + SO4-2
+	log_k		2.8996
+	-delta_H	-79.7952	kJ/mol
+#	deltafH		-887.964	kJ/mol
+	-analytic	-1.9907e2 -7.7890e-2 7.7193e3 8.0525e1 1.2051e2
+#	Range		0-300
+	-Vm		41.78 # thermo.com.V8.R6+.tdat
+#	Extrapol	Cp integration
+#	Ref		WEP+82
+
+CoSO4:6H2O
+	CoSO4:6H2O = Co+2 + SO4-2 + 6 H2O
+	log_k		-2.3512
+	-delta_H	1.08483		kJ/mol
+#	deltafH		-2683.87	kJ/mol
+	-analytic	-2.5469e2 -7.3092e-2 6.6767e3 1.0172e2 1.0426e2
+#	Range		0-300
+	-Vm		130.30 # thermo.com.V8.R6+.tdat
+#	Extrapol	Cp integration
+#	Ref		WEP+82
+
+CoSO4:H2O
+	CoSO4:H2O = Co+2 + H2O + SO4-2
+	log_k		-1.2111
+	-delta_H	-52.6556	kJ/mol
+#	deltafH		-287.032	kcal/mol
+	-analytic	-1.0570e1 -1.6196e-2 1.7180e3 3.4000 2.9178e1
+#	Range		0-200
+	-Vm		56.26 # thermo.com.V8.R6+.tdat
+#	Extrapol	Cp integration
+#	Ref		74nau/ryz
+
+Coesite
+	SiO2 = SiO2
+	log_k		-3.1893
+	-delta_H	28.6144		kJ/mol
+#	deltafH		-216.614	kcal/mol
+	-analytic	-9.7312 9.1773e-3 4.2143e3 -7.8065e-1 -7.4905e5
+#	Range		0-350
+	-Vm		20.641
+#	Extrapol	supcrt92
+#	Ref		HDN+78
+
+Coffinite
+	USiO4 + 4 H+ = SiO2 + U+4 + 2 H2O
+	log_k		-8.0530
+	-delta_H	-49.2493	kJ/mol
+#	deltafH		-1991.33	kJ/mol
+	-analytic	2.3126e2 6.2389e-2 -4.6189e3 -9.7976e1 -7.8517e1
+#	Range		0-200
+	-Vm		46.12 # thermo.com.V8.R6+.tdat
+#	Extrapol	Constant H Approx
+#	Ref		92gre/fug
+
+Cordierite_anhyd
+	Mg2Al4Si5O18 + 16 H+ = 2 Mg+2 + 4 Al+3 + 5 SiO2 + 8 H2O
+	log_k		52.3035
+	-delta_H	-626.219	kJ/mol
+#	deltafH		-2183.2		kcal/mol
+	-analytic	2.6562 -2.3801e-2 3.5192e4 -1.9911e1 -1.0894e6
+#	Range		0-350
+	-Vm		233.22
+#	Extrapol	supcrt92
+#	Ref		HDN+78 differ by 3 log K at 0C, 0.8 log K at 350C
+
+Cordierite_hydr
+	Mg2Al4Si5O18:H2O + 16 H+ = 2 Mg+2 + 4 Al+3 + 5 SiO2 + 9 H2O
+	log_k		49.8235
+	-delta_H	-608.814	kJ/mol
+#	deltafH		-2255.68	kcal/mol
+	-analytic	-1.2985e2 -4.1335e-2 4.1566e4 2.7892e1 -1.4819e6
+#	Range		0-350
+	-Vm		241.22
+#	Extrapol	supcrt92
+#	Ref		HDN+78 differ by 3.4 log K at 0C, 0.8 log K at 350C
+
+Corundum
+	Al2O3 + 6 H+ = 2 Al+3 + 3 H2O
+	log_k		18.3121
+	-delta_H	-258.626	kJ/mol
+#	deltafH		-400.5		kcal/mol
+	-analytic	-1.4278e2 -7.8519e-2 1.3776e4 5.5881e1 2.1501e2
+#	Range		0-350
+	-Vm		25.575
+#	Extrapol	supcrt92
+#	Ref		HDN+78, 95pok/hel differ by 1 log K at 0C, 7 log K at 300C !! flag
+
+Covellite
+	CuS + H+ = Cu+2 + HS-
+	log_k		-22.8310
+	-delta_H	101.88		kJ/mol
+#	deltafH		-12.5		kcal/mol
+	-analytic	-1.6068e2 -4.9040e-2 -1.4234e3 6.3536e1 -2.2164e1
+#	Range		0-350
+	-Vm		20.42
+#	Extrapol	supcrt92
+#	Ref		HDN+78
+
+Cr
+	Cr + 3 H+ + 0.75 O2 = Cr+3 + 1.5 H2O
+	log_k		98.6784
+	-delta_H	-658.145	kJ/mol
+#	deltafH		0		kJ/mol
+	-analytic	-2.2488e1 -5.5886e-3 3.4288e4 3.1585 5.3503e2
+#	Range		0-300
+	-Vm		7.231 # thermo.com.V8.R6+.tdat
+#	Extrapol	Cp integration
+#	Ref		RHF79
+
+CrCl3
+	CrCl3 = Cr+3 + 3 Cl-
+	log_k		17.9728
+	-delta_H	-183.227	kJ/mol
+#	deltafH		-556.5		kJ/mol
+	-analytic	-2.6348e2 -9.5339e-2 1.4785e4 1.0517e2 2.3079e2
+#	Range		0-300
+	-Vm		57.38 # thermo.com.V8.R6+.tdat
+#	Extrapol	Cp integration
+#	Ref		WEP+82
+
+CrO2
+	CrO2 = 0.5 Cr+2 + 0.5 CrO4-2
+	log_k		-19.1332
+	-delta_H	85.9812		kJ/mol
+#	deltafH		-143		kcal/mol
+	-analytic	2.7763 -7.7698e-3 -5.2893e3 -7.4970e-1 -8.9821e1
+#	Range		0-200
+	-Vm		16.95 # thermo.com.V8.R6+.tdat
+#	Extrapol	Constant H approx
+#	Ref		76del/hal
+
+CrO3
+	CrO3 + H2O = CrO4-2 + 2 H+
+	log_k		-3.5221
+	-delta_H	-5.78647	kJ/mol
+#	deltafH		-140.9		kcal/mol
+	-analytic	-1.3262e2 -6.1411e-2 2.2083e3 5.6564e1 3.4497e1
+#	Range		0-300
+	-Vm		35.14 # thermo.com.V8.R6+.tdat
+#	Extrapol	Cp integration
+#	Ref		76del/hal
+
+CrS
+	CrS + H+ = Cr+2 + HS-
+	log_k		-0.6304
+	-delta_H	-26.15		kJ/mol
+#	deltafH		-31.9		kcal/mol
+	-analytic	-1.1134e2 -3.5954e-2 3.8744e3 4.3815e1 6.0490e1
+#	Range		0-300
+	-Vm		17.33 # thermo.com.V8.R6+.tdat
+#	Extrapol	Cp integration
+#	Ref		76del/hal
+
+Cristobalite(alpha)
+	SiO2 = SiO2
+	log_k		-3.4488
+	-delta_H	29.2043		kJ/mol
+#	deltafH		-216.755	kcal/mol
+	-analytic	-1.1936e1 9.0520e-3 4.3701e3 -1.1464e-1 -7.6568e5
+#	Range		0-350
+	-Vm		25.74
+#	Extrapol	supcrt92
+#	Ref		HDN+78
+
+Cristobalite(beta)
+	SiO2 = SiO2
+	log_k		-3.0053
+	-delta_H	24.6856		kJ/mol
+#	deltafH		-215.675	kcal/mol
+	-analytic	-4.7414 9.7567e-3 3.8831e3 -2.5830 -6.9636e5
+#	Range		0-350
+	-Vm		27.38
+#	Extrapol	supcrt92
+#	Ref		HDN+78
+
+Cronstedtite-7A
+	Fe2Fe2SiO5(OH)4 + 10 H+ = SiO2 + 2 Fe+2 + 2 Fe+3 + 7 H2O
+	log_k		16.2603
+	-delta_H	-244.266	kJ/mol
+#	deltafH		-697.413	kcal/mol
+	-analytic	-2.3783e2 -7.1026e-2 1.7752e4 8.7147e1 2.7707e2
+#	Range		0-300
+	-Vm		110.9 # HDN+78
+#	Extrapol	Cp integration
+#	Ref		78wol
+
+Cu
+	Cu + 2 H+ + 0.5 O2 = Cu+2 + H2O
+	log_k		31.5118
+	-delta_H	-214.083	kJ/mol
+#	deltafH		0		kcal/mol
+	-analytic	-7.0719e1 -2.0300e-2 1.2802e4 2.6401e1 1.9979e2
+#	Range		0-300
+	-Vm		7.113
+#	Extrapol	supcrt92
+#	Ref		HDN+78
+
+
+CuCl2
+	CuCl2 = Cu+2 + 2 Cl-
+	log_k		3.7308
+	-delta_H	-48.5965	kJ/mol
+#	deltafH		-219.874	kJ/mol
+	-analytic	-1.7803e1 -2.4432e-2 1.5729e3 9.5104 2.6716e1
+#	Range		0-200
+	-Vm		39.71 # thermo.com.V8.R6+.tdat
+#	Extrapol	Constant H approx
+#	Ref		WEP+82
+
+CuCr2O4
+	CuCr2O4 + 8 H+ = Cu+2 + 2 Cr+3 + 4 H2O
+	log_k		16.2174
+	-delta_H	-268.768	kJ/mol
+#	deltafH		-307.331	kcal/mol
+	-analytic	-1.8199e2 -1.0254e-2 2.0123e4 5.4062e1 3.4178e2
+#	Range		0-200
+	-Vm		42.74 # thermo.com.V8.R6+.tdat
+#	Extrapol	Constant H approx
+#	Ref		76del/hal
+
+Cuprite
+	Cu2O + 2 H+ = H2O + 2 Cu+
+	log_k		-1.9031
+	-delta_H	28.355		kJ/mol
+#	deltafH		-40.83		kcal/mol
+	-analytic	-8.6240e1 -1.1445e-2 1.7851e3 3.3041e1 2.7880e1
+#	Range		0-350
+	-Vm		23.437
+#	Extrapol	supcrt92
+#	Ref		HDN+78
+
+Daphnite-14A
+	Fe5AlAlSi3O10(OH)8 + 16 H+ = 2 Al+3 + 3 SiO2 + 5 Fe+2 + 12 H2O
+	log_k		52.2821
+	-delta_H	-517.561	kJ/mol
+#	deltafH		-1693.04	kcal/mol
+	-analytic	-1.5261e2 -6.1392e-2 2.8283e4 5.1788e1 4.4137e2
+#	Range		0-350
+	-Vm		213.42
+#	Extrapol	supcrt92
+#	Ref		HDN+78
+
+Daphnite-7A
+	Fe5AlAlSi3O10(OH)8 + 16 H+ = 2 Al+3 + 3 SiO2 + 5 Fe+2 + 12 H2O
+	log_k	55.6554
+	-delta_H	-532.326	kJ/mol
+#	deltafH		-1689.51	kcal/mol
+	-analytic	-1.6430e2 -6.3160e-2 2.9499e4 5.6442e1 4.6035e2
+#	Range		0-300
+	-Vm		221.2
+#	Extrapol	supcrt92
+#	Ref		HDN+78
+
+Dawsonite
+	NaAlCO3(OH)2 + 3 H+ = Al+3 + HCO3- + Na+ + 2 H2O
+	log_k		4.3464
+	-delta_H	-76.3549	kJ/mol
+#	deltafH		-1963.96	kJ/mol
+	-analytic	-1.1393e2 -2.3487e-2 7.1758e3 4.0900e1 1.2189e2
+#	Range		0-200
+	-Vm		59.50 # Webmineral.com
+#	Extrapol	Constant H approx
+#	Ref		RHF79
+
+Delafossite
+	CuFeO2 + 4 H+ = Cu+ + Fe+3 + 2 H2O
+	log_k		-6.4172
+	-delta_H	-18.6104	kJ/mol
+#	deltafH		-126.904	kcal/mol
+	-analytic	-1.5275e2 -3.5478e-2 5.1404e3 5.6437e1 8.0255e1
+#	Range		0-300
+	-Vm		27.52 # thermo.com.V8.R6+.tdat
+#	Extrapol	Cp integration
+#	Ref		74nau/ryz
+
+Diaspore
+	AlHO2 + 3 H+ = Al+3 + 2 H2O
+	log_k		7.1603
+	-delta_H	-110.42		kJ/mol
+#	deltafH		-238.924	kcal/mol
+	-analytic	-1.2618e2 -3.1671e-2 8.8737e3 4.5669e1 1.3850e2
+#	Range		0-225
+	-Vm		17.76
+#	Extrapol	supcrt92
+#	Ref		HDN+78, 95pok/hel
+
+Dicalcium_silicate
+	Ca2SiO4 + 4 H+ = SiO2 + 2 Ca+2 + 2 H2O
+	log_k		37.1725
+	-delta_H	-217.642	kJ/mol
+#	deltafH		-2317.9		kJ/mol
+	-analytic	-5.9723e1 -1.3682e-2 1.5461e4 2.1547e1 -3.7732e5
+#	Range		0-300
+	-Vm		59.11 # thermo.com.V8.R6+.tdat
+#	Extrapol	Cp integration
+#	Ref		WEP+82
+
+Diopside
+	CaMgSi2O6 + 4 H+ = Ca+2 + Mg+2 + 2 H2O + 2 SiO2
+	log_k		20.9643
+	-delta_H	-133.775	kJ/mol
+#	deltafH		-765.378	kcal/mol
+	-analytic	7.1240e1 1.5514e-2 8.1437e3 -3.0672e1 -5.6880e5
+#	Range		0-350
+	-Vm		66.09
+#	Extrapol	supcrt92
+#	Ref		HDN+78
+
+Dioptase
+	CuSiO2(OH)2 + 2 H+ = Cu+2 + SiO2 + 2 H2O
+	log_k		6.0773
+	-delta_H	-25.2205	kJ/mol
+#	deltafH		-1358.47	kJ/mol
+	-analytic	2.3913e2 6.2669e-2 -5.4030e3 -9.4420e1 -9.1834e1
+#	Range		0-200
+	-Vm		48.24 # thermo.com.V8.R6+.tdat
+#	Extrapol	Constant H approx
+#	Ref		87woo/gar
+
+Dolomite-dis
+	CaMg(CO3)2 + 2 H+ = Ca+2 + Mg+2 + 2 HCO3-
+	log_k		4.0579
+	-delta_H	-72.2117	kJ/mol
+#	deltafH		-553.704	kcal/mol
+	-analytic	-3.1706e2 -9.7886e-2 1.1442e4 1.2604e2 1.7864e2
+#	Range		0-350
+	-Vm		64.39
+#	Extrapol	supcrt92
+#	Ref		HDN+78
+
+Dolomite-ord
+	CaMg(CO3)2 + 2 H+ = Ca+2 + Mg+2 + 2 HCO3-
+	log_k		2.5135
+	-delta_H	-59.9651	kJ/mol
+#	deltafH		-556.631	kcal/mol
+	-analytic	-3.1654e2 -9.7902e-2 1.0805e4 1.2607e2 1.6870e2
+#	Range		0-350
+	-Vm		64.34
+#	Extrapol	supcrt92
+#	Ref		HDN+78
+
+Enstatite
+	MgSiO3 + 2 H+ = H2O + Mg+2 + SiO2
+	log_k		11.3269
+	-delta_H	-82.7302	kJ/mol
+#	deltafH		-369.686	kcal/mol
+	-analytic	-4.9278e1 -3.2832e-3 9.5205e3 1.4437e1 -5.4324e5
+#	Range		0-350
+	-Vm		31.276
+#	Extrapol	supcrt92
+#	Ref		HDN+78
+
+Epidote
+	Ca2FeAl2Si3O12OH + 13 H+ = Fe+3 + 2 Al+3 + 2 Ca+2 + 3 SiO2 + 7 H2O
+	log_k		32.9296
+	-delta_H	-386.451	kJ/mol
+#	deltafH		-1543.99	kcal/mol
+	-analytic	-2.6187e1 -3.6436e-2 1.9351e4 3.3671 -3.0319e5
+#	Range		0-350
+	-Vm		139.2
+#	Extrapol	supcrt92
+#	Ref		HDN+78
+
+Epidote-ord
+	FeCa2Al2(OH)(SiO4)3 + 13 H+ = Fe+3 + 2 Al+3 + 2 Ca+2 + 3 SiO2 + 7 H2O
+	log_k		32.9296
+	-delta_H	-386.351	kJ/mol
+#	deltafH		-1544.02	kcal/mol
+	-analytic	1.9379e1 -3.2870e-2 1.5692e4 -1.1901e1 2.4485e2
+#	Range		0-350
+	-Vm		139.2
+#	Extrapol	supcrt92
+#	Ref		HDN+78
+
+Eskolaite
+	Cr2O3 + 2 H2O + 1.5 O2 = 2 CrO4-2 + 4 H+
+	log_k		-9.1306
+	-delta_H	-32.6877	kJ/mol
+#	deltafH		-1139.74	kJ/mol
+	-analytic	-2.0411e2 -1.2809e-1 2.2197e3 9.1186e1 3.4697e1
+#	Range		0-300
+	-Vm		29.09 # thermo.com.V8.R6+.tdat
+#	Extrapol	Cp integration
+#	Ref		WEP+82
+
+Ettringite
+	Ca6Al2(SO4)3(OH)12:26H2O + 12 H+ = 2 Al+3 + 3 SO4-2 + 6 Ca+2 + 38 H2O
+	log_k		62.5362
+	-delta_H	-382.451	kJ/mol
+#	deltafH		-4193		kcal/mol
+	-analytic	-1.0576e3 -1.1585e-1 5.9580e4 3.8585e2 1.0121e3
+#	Range		0-200
+	-Vm		697.28 # Webmineral.com
+#	Extrapol	Constant H approx
+#	Ref		82sar/bar
+
+Eu
+	Eu + 3 H+ + 0.75 O2 = Eu+3 + 1.5 H2O
+	log_k		165.1443
+	-delta_H	-1025.08	kJ/mol
+#	deltafH		0		kJ/mol
+	-analytic	-6.5749e1 -2.8921e-2 5.4018e4 2.3561e1 8.4292e2
+#	Range		0-300
+	-Vm		28.97 # thermo.com.V8.R6+.tdat
+#	Extrapol	Cp integration
+#	Ref		85rar 2
+
+Eu(OH)3
+	Eu(OH)3 + 3 H+ = Eu+3 + 3 H2O
+	log_k		15.3482
+	-delta_H	-126.897	kJ/mol
+#	deltafH		-1336.04	kJ/mol
+	-analytic	-6.3077e1 -6.1421e-3 8.7323e3 2.0595e1 1.4831e+2
+#	Range		0-200
+	-Vm		38.44 # thermo.com.V8.R6+.tdat
+#	Extrapol	Constant H approx
+#	Ref		87rar 2
+
+Eu2(SO4)3:8H2O
+	Eu2(SO4)3:8H2O = 2 Eu+3 + 3 SO4-2 + 8 H2O
+	log_k		-10.8524
+	-delta_H	-86.59		kJ/mol
+#	deltafH		-6139.77	kJ/mol
+	-analytic	-5.6582e1 -3.8846e-2 3.3821e3 1.8561e1 5.7452e1
+#	Range		0-200
+	-Vm		245.41 # thermo.com.V8.R6+.tdat
+#	Extrapol	Constant H approx
+#	Ref		85rar 2
+
+Eu2O3(cubic)
+	Eu2O3 + 6 H+ = 2 Eu+3 + 3 H2O
+	log_k		51.7818
+	-delta_H	-406.403	kJ/mol
+#	deltafH		-1661.96	kJ/mol
+	-analytic	-5.3469e1 -1.2554e-2 2.1925e4 1.4324e1 3.7233e2
+#	Range		0-200
+	-Vm		48.29 # thermo.com.V8.R6+.tdat
+#	Extrapol	Constant H approx
+#	Ref		85rar 2
+
+Eu2O3(monoclinic)
+	Eu2O3 + 6 H+ = 2 Eu+3 + 3 H2O
+        log_k		53.3936
+	-delta_H	-417.481	kJ/mol
+#	deltafH		-1650.88	kJ/mol
+	-analytic	-5.4022e1 -1.2627e-2 2.2508e4 1.4416e1 3.8224e2
+#	Range		0-200
+	-Vm		44.02 # thermo.com.V8.R6+.tdat
+#	Extrapol	Constant H approx
+#	Ref		85rar 2
+
+Eu3O4
+	Eu3O4 + 8 H+ = Eu+2 + 2 Eu+3 + 4 H2O
+        log_k		87.0369
+	-delta_H	-611.249	kJ/mol
+#	deltafH		-2270.56	kJ/mol
+	-analytic	-1.1829e2 -2.0354e-2 3.4981e4 3.8007e1 5.9407e2
+#	Range		0-200
+	-Vm		64.15 # thermo.com.V8.R6+.tdat
+#	Extrapol	Constant H approx
+#	Ref		85rar 2
+
+EuCl2
+	EuCl2 = Eu+2 + 2 Cl-
+	log_k		5.9230
+	-delta_H	-39.2617	kJ/mol
+#	deltafH		-822.5		kJ/mol
+	-analytic	-2.5741e1 -2.4956e-2 1.5713e3 1.3670e1 2.6691e1
+#	Range		0-200
+	-Vm		45.49 # thermo.com.V8.R6+.tdat
+#	Extrapol	Constant H approx
+#	Ref		87rar 2
+
+EuCl3
+	EuCl3 = Eu+3 + 3 Cl-
+	log_k		19.7149
+	-delta_H	-170.861	kJ/mol
+#	deltafH		-935.803	kJ/mol
+	-analytic	3.2865e1 -3.1877e-2 4.9792e3 -8.2294 8.4542e1
+#	Range		0-200
+	-Vm		52.83 # thermo.com.V8.R6+.tdat
+#	Extrapol	Constant H approx
+#	Ref		85rar 2
+
+EuCl3:6H2O
+	EuCl3:6H2O = Eu+3 + 3 Cl- + 6 H2O
+	log_k		4.9090
+	-delta_H	-40.0288	kJ/mol
+#	deltafH		-2781.66	kJ/mol
+	-analytic	-1.0987e2 -2.9851e-2 4.9991e3 4.3198e1 8.4930e1
+#	Range		0-200
+	-Vm		151.22 # thermo.com.V8.R6+.tdat
+#	Extrapol	Constant H approx
+#	Ref		85rar 2
+
+EuOCl
+	EuOCl + 2 H+ = Cl- + Eu+3 + H2O
+        log_k		15.6683
+	-delta_H	-147.173	kJ/mol
+#	deltafH		-911.17		kJ/mol
+	-analytic	-7.7446 -1.4960e-2 6.6242e3 2.2813 1.1249e2
+#	Range		0-200
+	-Vm		31.68 # thermo.com.V8.R6+.tdat
+#	Extrapol	Constant H approx
+#	Ref		87rar 2
+
+EuS
+	EuS + H+ = Eu+2 + HS-
+	log_k		14.9068
+	-delta_H	-96.4088	kJ/mol
+#	deltafH		-447.302	kJ/mol
+        -analytic	-4.1026e1 -1.5582e-2 5.7842e3 1.6639e1 9.8238e1
+#	Range		0-200
+	-Vm		32.03 # thermo.com.V8.R6+.tdat
+#	Extrapol	Constant H approx
+#	Ref		85rar 2
+
+EuSO4
+	EuSO4 = Eu+2 + SO4-2
+        log_k		-8.8449
+	-delta_H	33.873		kJ/mol
+#	deltafH		-1471.08	kJ/mol
+	-analytic	3.0262e-1 -1.7571e-2 -3.0392e3 2.5356 -5.1610e1
+#	Range		0-200
+	-Vm		49.71 # thermo.com.V8.R6+.tdat
+#	Extrapol	Constant H approx
+#	Ref		85rar 2
+
+Eucryptite
+	LiAlSiO4 + 4 H+ = Al+3 + Li+ + SiO2 + 2 H2O
+	log_k		13.6106
+	-delta_H	-141.818	kJ/mol
+#	deltafH		-2124.41	kJ/mol
+	-analytic	-2.2213 -8.2498e-3 6.4838e3 -1.4183 1.0117e2
+#	Range		0-300
+	-Vm		53.63 # thermo.com.V8.R6+.tdat
+#	Extrapol	Cp integration
+#	Ref		WEP+82
+
+Fayalite
+	Fe2SiO4 + 4 H+ = SiO2 + 2 Fe+2 + 2 H2O
+	log_k		19.1113
+	-delta_H	-152.256	kJ/mol
+#	deltafH		-354.119	kcal/mol
+	-analytic	1.3853e1 -3.5501e-3 7.1496e3 -6.8710e0 -6.3310e4
+#	Range		0-350
+	-Vm		46.39
+#	Extrapol	supcrt92
+#	Ref		HDN+78
+
+Fe
+	Fe + 2 H+ + 0.5 O2 = Fe+2 + H2O
+	log_k		59.0325
+	-delta_H	-372.029	kJ/mol
+#	deltafH		0		kcal/mol
+	-analytic	-6.2882e1 -2.0379e-2 2.0690e4 2.3673e1 3.2287e2
+#	Range		0-350
+	-Vm		7.092 # thermo.com.V8.R6+.tdat
+#	Extrapol	supcrt92
+#	Ref		RHF79
+
+Fe(OH)2
+	Fe(OH)2 + 2 H+ = Fe+2 + 2 H2O
+	log_k		13.9045
+	-delta_H	-95.4089	kJ/mol
+#	deltafH		-568.525	kJ/mol
+	-analytic	-8.6666e1 -1.8440e-2 7.5723e3 3.2597e1 1.1818e2
+#	Range		0-300
+	-Vm		26.43 # thermo.com.V8.R6+.tdat
+#	Extrapol	Cp integration
+#	Ref		WEP+82
+
+Fe(OH)3
+	Fe(OH)3 + 3 H+ = Fe+3 + 3 H2O
+	log_k		5.6556
+	-delta_H	-84.0824	kJ/mol
+#	deltafH		-823.013	kJ/mol
+        -analytic	-1.3316e2 -3.1284e-2 7.9753e3 4.9052e1 1.2449e2
+#	Range		0-300
+	-Vm		34.36 # thermo.com.V8.R6+.tdat
+#	Extrapol	Cp integration
+#	Ref		WEP+82
+
+Fe2(SO4)3
+	Fe2(SO4)3 = 2 Fe+3 + 3 SO4-2
+	log_k		3.2058
+	-delta_H	-250.806	kJ/mol
+#	deltafH		-2577.16	kJ/mol
+	-analytic	-5.8649e2 -2.3718e-1 2.2736e4 2.3601e2 3.5495e2
+#	Range		0-300
+	-Vm		130.77 # thermo.com.V8.R6+.tdat
+#	Extrapol	Cp integration
+#	Ref		RHF79	
+
+FeO
+	FeO + 2 H+ = Fe+2 + H2O
+	log_k		13.5318
+	-delta_H	-106.052	kJ/mol
+#	deltafH		-65.02		kcal/mol
+	-analytic	-7.8750e1 -1.8268e-2 7.6852e3 2.9074e1 1.1994e2
+#	Range		0-350
+	-Vm		12
+#	Extrapol	supcrt92
+#	Ref		HDN+78
+
+FeSO4
+	FeSO4 = Fe+2 + SO4-2
+	log_k		2.6565
+	-delta_H	-73.0878	kJ/mol
+#	deltafH		-928.771	kJ/mol
+	-analytic	-2.0794e2 -7.6891e-2 7.8705e3 8.3685e1 1.2287e2
+#	Range		0-300
+	-Vm		41.58 # thermo.com.V8.R6+.tdat
+#	Extrapol	Cp integration
+#	Ref		WEP+82
+
+Ferrite-Ca
+	CaFe2O4 + 8 H+ = Ca+2 + 2 Fe+3 + 4 H2O
+	log_k		21.5217
+	-delta_H	-264.738	kJ/mol
+#	deltafH		-363.494	kcal/mol
+        -analytic	-2.8472e2 -7.5870e-2 2.0688e4 1.0485e2 3.2289e2
+#	Range		0-300
+	-Vm		44.98 # thermo.com.V8.R6+.tdat
+#	Extrapol	Cp integration
+#	Ref		82sar/bar
+
+Ferrite-Cu
+	CuFe2O4 + 8 H+ = Cu+2 + 2 Fe+3 + 4 H2O
+	log_k		10.3160
+	-delta_H	-211.647	kJ/mol
+#	deltafH		-965.178	kJ/mol
+	-analytic	-3.1271e2 -7.9976e-2 1.8818e4 1.1466e2 2.9374e2
+#	Range		0-300
+	-Vm		44.53 # thermo.com.V8.R6+.tdat
+#	Extrapol	Cp integration
+#	Ref		WEP+82
+
+Ferrite-Dicalcium
+	Ca2Fe2O5 + 10 H+ = 2 Ca+2 + 2 Fe+3 + 5 H2O
+	log_k		56.8331
+	-delta_H	-475.261	kJ/mol
+#	deltafH		-2139.26	kJ/mol
+	-analytic	-3.6277e2 -9.5015e-2 3.3898e4 1.3506e2 5.2906e2
+#	Range		0-300
+	-Vm		67.18 # thermo.com.V8.R6+.tdat
+#	Extrapol	Cp integration
+#	Ref		RHF79
+
+Ferrite-Mg
+	MgFe2O4 + 8 H+ = Mg+2 + 2 Fe+3 + 4 H2O
+	log_k		21.0551
+	-delta_H	-280.056	kJ/mol
+#	deltafH		-1428.42	kJ/mol
+	-analytic	-2.8297e2 -7.4820e-2 2.1333e4 1.0295e2 3.3296e2
+#	Range		0-300
+	-Vm		44.57 # thermo.com.V8.R6+.tdat
+#	Extrapol	Cp integration
+#	Ref		RHF79
+
+Ferrite-Zn
+	ZnFe2O4 + 8 H+ = Zn+2 + 2 Fe+3 + 4 H2O
+	log_k		11.7342
+	-delta_H	-226.609	kJ/mol
+#	deltafH		-1169.29	kJ/mol
+	-analytic	-2.9809e2 -7.7263e-2 1.9067e4 1.0866e2 2.9761e2
+#	Range		0-300
+	-Vm		45.23 # thermo.com.V8.R6+.tdat
+#	Extrapol	Cp integration
+#	Ref		WEP+82
+
+Ferrosilite
+	FeSiO3 + 2 H+ = Fe+2 + H2O + SiO2
+	log_k		7.4471
+	-delta_H	-60.6011	kJ/mol
+#	deltafH		-285.658	kcal/mol
+	-analytic	9.0041 3.7917e-3 5.1625e3 -6.3009 -3.9565e5
+#	Range		0-350
+	-Vm		32.952
+#	Extrapol	supcrt92
+#	Ref		HDN+78
+
+Forsterite
+	Mg2SiO4 + 4 H+ =  SiO2 + 2 H2O + 2 Mg+2
+	log_k		27.8626
+	-delta_H	-205.614	kJ/mol
+#	deltafH		-520		kcal/mol
+	-analytic	-7.6195e1 -1.4013e-2 1.4763e4 2.5090e1 -3.0379e5
+#	Range		0-350
+	-Vm		43.79
+#	Extrapol	supcrt92
+#	Ref		HDN+78
+
+Foshagite
+	Ca4Si3O9(OH)2:0.5H2O + 8 H+ = 3 SiO2 + 4 Ca+2 + 5.5 H2O
+	log_k		65.9210
+	-delta_H	-359.839	kJ/mol
+#	deltafH		-1438.27	kcal/mol
+	-analytic	2.9983e1 5.5272e-3 2.3427e4 -1.3879e1 -8.9461e5
+#	Range		0-300
+	-Vm		154.23 # thermo.com.V8.R6+.tdat
+#	Extrapol	Cp integration
+#	Ref		82sar/bar
+
+
+Gd
+	Gd + 3 H+ + 0.75 O2 = Gd+3 + 1.5 H2O
+	log_k		180.7573
+	-delta_H	-1106.67	kJ/mol
+#	deltafH		0		kJ/mol
+	-analytic	-3.3949e2 -6.5698e-2 7.4278e4 1.2189e2 -9.7055e5
+#	Range		0-300
+	-Vm		19.89 # thermo.com.V8.R6+.tdat
+#	Extrapol	Cp integration
+#	Ref		RHF79
+
+Gehlenite
+	Ca2Al2SiO7 + 10 H+ = SiO2 + 2 Al+3 + 2 Ca+2 + 5 H2O
+	log_k		56.2997
+	-delta_H	-489.934	kJ/mol
+#	deltafH		-951.225	kcal/mol
+	-analytic	-2.1784e2 -6.7200e-2 2.9779e4 7.8488e1 4.6473e2
+#	Range		0-350
+	-Vm		90.24
+#	Extrapol	supcrt92
+#	Ref		HDN+78
+
+Gibbsite
+	Al(OH)3 + 3 H+ = Al+3 + 3 H2O
+	log_k		7.7560
+	-delta_H	-102.788	kJ/mol
+#	deltafH		-309.065	kcal/mol
+	-analytic	-1.1403e2 -3.6453e-2 7.7236e3 4.3134e1 1.2055e2
+#	Range		0-150
+	-Vm		31.956
+#	Extrapol	supcrt92
+#	Ref		HDN+78, 95pok/hel
+
+Goethite
+	FeOOH + 3 H+ = Fe+3 + 2 H2O
+	log_k		0.5345
+	-delta_H	-61.9291	kJ/mol
+#	deltafH		-559.328	kJ/mol
+	-analytic	-6.0331e1 -1.0847e-2 4.7759e3 1.9429e1 8.1122e1
+#	Range		0-200
+	-Vm		20.82
+#	Extrapol	supcrt92, Constant H approx
+#	Ref		Sho09, MLS+03, RHF79 match
+
+Greenalite
+	Fe3Si2O5(OH)4 + 6 H+ = 2 SiO2 + 3 Fe+2 + 5 H2O
+	log_k		22.6701
+	-delta_H	-165.297	kJ/mol
+#	deltafH		-787.778	kcal/mol
+	-analytic	-1.4187e1 -3.8377e-3 1.1710e4 1.6442 -4.8290e5
+#	Range		0-350
+	-Vm		115
+#	Extrapol	supcrt92
+#	Ref		HDN+78, 78wol, Wilson+06 match
+
+Grossular
+	Ca3Al2(SiO4)3 + 12 H+ = 2 Al+3 + 3 Ca+2 + 3 SiO2 + 6 H2O
+	log_k		51.9228
+	-delta_H	-432.006	kJ/mol
+#	deltafH		-1582.74	kcal/mol
+	-analytic	2.9389e1 -2.2478e-2 2.0323e4 -1.4624e1 -2.5674e5
+#	Range		0-350
+	-Vm		125.3
+#	Extrapol	supcrt92
+#	Ref		HDN+78
+
+Gypsum
+	CaSO4:2H2O = Ca+2 + SO4-2 + 2 H2O
+	log_k		-4.4823
+	-delta_H	-1.66746	kJ/mol
+#	deltafH		-2022.69	kJ/mol
+	-analytic	-2.4417e2 -8.3329e-2 5.5958e3 9.9301e1 8.7389e1
+#	Range		0-300
+	-Vm		74.69 # Marion+05
+#	Extrapol	Cp integration
+#	Ref		RHF79
+
+Gyrolite
+	Ca2Si3O7(OH)2:1.5H2O + 4 H+ = 2 Ca+2 + 3 SiO2 + 4.5 H2O
+	log_k		22.9099
+	-delta_H	-82.862		kJ/mol
+#	deltafH		-1176.55	kcal/mol
+	-analytic	-2.4416e1 1.4646e-2 1.6181e4 2.3723 -1.5369e6
+#	-Range		0-300
+	-Vm		136.85 # thermo.com.V8.R6+.tdat
+#	Extrapol	Cp integration
+#	Ref		82sar/bar
+
+Halite
+	NaCl = Cl- + Na+
+	log_k		1.5855
+	-delta_H	3.7405		kJ/mol
+#	deltafH		-98.26		kcal/mol
+	-analytic	-1.0163e2 -3.4761e-2 2.2796e3 4.2802e1 3.5602e1
+#	Range		0-350
+	-Vm		27.015
+#	Extrapol	supcrt92
+#	Ref		HDN+78
+
+Hatrurite
+	Ca3SiO5 + 6 H+ = SiO2 + 3 Ca+2 + 3 H2O
+	log_k		73.4056
+	-delta_H	-434.684	kJ/mol
+#	deltafH		-700.234	kcal/mol
+	-analytic	-4.5448e1 -1.9998e-2 2.3800e4 1.8494e1 -7.3385e4
+#	Range		0-300
+	-Vm		75.60 # thermo.com.V8.R6+.tdat
+#	Extrapol	Cp integration
+#	Ref		82sar/bar
+
+Hausmannite
+	Mn3O4 + 8 H+ = Mn+2 + 2 Mn+3 + 4 H2O
+	log_k		10.1598
+	-delta_H	-268.121	kJ/mol
+#	deltafH		-1387.83	kJ/mol
+	-analytic	-2.0600e2 -2.2214e-2 2.0160e4 6.2700e1 3.1464e2
+#	Range		0-300
+	-Vm		48.07 # Webmineral.com
+#	Extrapol	Cp integration
+#	Ref		RHF79
+
+Heazlewoodite
+	Ni3S2 + 4 H+ + 0.5 O2 = H2O + 2 HS- + 3 Ni+2
+	log_k		28.2477
+	-delta_H	-270.897	kJ/mol
+#	deltafH		-203.012	kJ/mol
+	-analytic	-3.5439e2 -1.1740e-1 2.1811e4 1.3919e2 3.4044e2
+#	Range		0-300
+	-Vm		40.95 # thermo.com.V8.R6+.tdat
+#	Extrapol	Cp integration
+#	Ref		WEP+82
+
+Hedenbergite
+	CaFe(SiO3)2 + 4 H+ = Ca+2 + Fe+2 + 2 H2O + 2 SiO2
+	log_k		19.6060
+	-delta_H	-124.507	kJ/mol
+#	deltafH		-678.276	kcal/mol
+	-analytic	-1.9473e1 1.5288e-3 1.2910e4 2.1729 -9.0058e5
+#	Range		0-350
+	-Vm		68.27
+#	Extrapol	supcrt92
+#	Ref		HDN+78
+
+Hematite
+	Fe2O3 + 6 H+ = 2 Fe+3 + 3 H2O
+	log_k		0.1086
+	-delta_H	-129.415	kJ/mol
+#	deltafH		-197.72		kcal/mol
+	-analytic	-2.2015e2 -6.0290e-2 1.1812e4 8.0253e1 1.8438e2
+#	Range		0-350
+	-Vm		30.274
+#	Extrapol	supcrt92
+#	Ref		HDN+78
+
+Hercynite
+	FeAl2O4 + 8 H+ = Fe+2 + 2 Al+3 + 4 H2O
+	log_k		28.8484
+	-delta_H	-345.961	kJ/mol
+#	deltafH		-1966.45	kJ/mol
+	-analytic	-3.1848e2 -7.9501e-2 2.5892e4 1.1483e2 4.0412e2
+#	Range		0-300
+	-Vm		40.75 # thermo.com.V8.R6+.tdat
+#	Extrapol	Cp integration
+#	Ref		RHF79
+
+Hillebrandite
+	Ca2SiO3(OH)2:0.17H2O + 4 H+ = SiO2 + 2 Ca+2 + 3.17 H2O
+	log_k		36.8190
+	-delta_H	-203.074	kJ/mol
+#	deltafH		-637.404	kcal/mol
+	-analytic	-1.9360e1 -7.5176e-3 1.1947e4 8.0558 -1.4504e5
+#	Range		0-300
+	-Vm		71.79 # thermo.com.V8.R6+.tdat
+#	Extrapol	Cp integration
+#	Ref		82sar/bar
+
+Huntite
+	CaMg3(CO3)4 + 4 H+ = Ca+2 + 3 Mg+2 + 4 HCO3-
+	log_k		10.3010
+	-delta_H	-171.096	kJ/mol
+#	deltafH		-1082.6		kcal/mol
+	-analytic	-6.5e2 -1.9671e-1 2.4815e4 2.5688e2 3.8740e2
+#	Range		0-350
+	-Vm		122.9
+#	Extrapol	supcrt92
+#	Ref		HDN+78
+
+Hydromagnesite
+	Mg5(CO3)4(OH)2:4H2O + 6 H+ = 4 HCO3- + 5 Mg+2 + 6 H2O
+	log_k		30.8539
+	-delta_H	-289.696	kJ/mol
+#	deltafH		-1557.09	kcal/mol
+	-analytic	-7.9288e2 -2.1448e-1 3.6749e4 3.0888e2 5.7367e2
+#	Range		0-350
+	-Vm		208.8
+#	Extrapol	supcrt92
+#	Ref		HDN+78
+
+Hydrophilite
+	CaCl2 = Ca+2 + 2 Cl-
+	log_k		11.7916
+	-delta_H	-81.4545	kJ/mol
+#	deltafH		-795.788	kJ/mol
+	-analytic	-2.2278e2 -8.1414e-2 9.0298e3 9.2349e1 1.4097e2
+#	Range		0-300
+	-Vm		49.99 # Webmineral.com
+#	Extrapol	Cp integration
+#	Ref		RHF79
+
+Hydroxyapatite
+	Ca5(OH)(PO4)3 + 4 H+ = H2O + 3 HPO4-2 + 5 Ca+2
+	log_k		-3.0746
+	-delta_H	-191.982	kJ/mol
+#	deltafH		-6685.52	kJ/mol
+	-analytic	-8.5221e2 -2.9430e-1 2.8125e4 3.4044e2 4.3911e2
+#	Range		0-300
+	-Vm		128.9
+#	Extrapol	Cp integration
+#	Ref		RHF79
+
+Ice
+	H2O = H2O
+	log_k		0.1387
+	-delta_H	6.74879		kJ/mol
+#	deltafH		-69.93		kcal/mol
+	-analytic	-2.3260e1 4.7948e-4 7.7351e2 8.3499 1.3143e1
+#	Range		0-200
+	-Vm		19.635 # thermo.com.V8.R6+.tdat
+#	Extrapol	Constant H approx
+#	Ref		87kee/rup
+
+Ilmenite
+	FeTiO3 + 2 H+ + H2O = Fe+2 + Ti(OH)4
+	log_k		0.9046
+#	deltafH		-1236.65	kJ/mol
+	-Vm		32.15 # Webmineral.com
+#	Ref		RHF79
+
+Jadeite
+	NaAl(SiO3)2 + 4 H+ = Al+3 + Na+ + 2 H2O + 2 SiO2
+	log_k		8.3888
+	-delta_H	-84.4415	kJ/mol
+#	deltafH		-722.116	kcal/mol
+	-analytic	1.5934 5.0757e-3 9.5602e3 -7.0164 -8.4454e5
+#	Range		0-350
+	-Vm		60.4
+#	Extrapol	supcrt92
+#	Ref		HDN+78
+
+Jarosite
+	KFe3(SO4)2(OH)6 + 6 H+ = K+ + 2 SO4-2 + 3 Fe+3 + 6 H2O
+	log_k		-9.3706
+	-delta_H	-191.343	kJ/mol
+#	deltafH		-894.79		kcal/mol
+	-analytic	-1.0813e2 -5.0381e-2 9.6893e3 3.2832e1 1.6457e2
+#	Range		0-200
+	-Vm		162.07 # Webmineral.com
+#	Extrapol	Constant H approx
+#	Ref		75kas/bor
+
+K
+	K + H+ + 0.25 O2 = 0.5 H2O + K+
+	log_k		70.9861
+	-delta_H	-392.055	kJ/mol
+#	deltafH		0		kJ/mol
+	-analytic	-3.1102e1 -1.0003e-2 2.1338e4 1.3534e1 3.3296e2
+#	Range		0-300
+	-Vm		45.94 # Webelements.com
+#	Extrapol	Cp integration
+#	Ref		CWM89
+
+
+K-Feldspar
+	KAlSi3O8 + 4 H+ = Al+3 + K+ + 2 H2O + 3 SiO2
+	log_k		-0.2753
+	-delta_H	-23.9408	kJ/mol
+#	deltafH		-949.188	kcal/mol
+	-analytic	-1.0684 1.3111e-2 1.1671e4 -9.9129 -1.5855e6
+#	Range		0-350
+	-Vm		108.87
+#	Extrapol	supcrt92
+#	Ref		HDN+78
+
+K2O
+	K2O + 2 H+ = H2O + 2 K+
+	log_k		84.0405
+	-delta_H	-427.006	kJ/mol
+#	deltafH		-86.8		kcal/mol
+	-analytic	-1.8283e1 -5.2255e-3 2.3184e4 1.0553e1 3.6177e2
+#	Range		0-350
+	-Vm		40.085 # gfw/density
+#	Extrapol	supcrt92
+#	Ref		HDN+78
+
+KAl(SO4)2
+	KAl(SO4)2 = Al+3 + K+ + 2 SO4-2
+	log_k		3.3647
+	-delta_H	-139.485	kJ/mol
+#	deltafH		-2470.29	kJ/mol
+	-analytic	-4.2785e2 -1.6303e-1 1.5311e4 1.7312e2 2.3904e2
+#	Range		0-300
+	-Vm		146.71 # gfw/density
+#	Extrapol	Cp integration
+#	Ref		RHF79
+
+Kalsilite
+	KAlSiO4 + 4 H+ = Al+3 + K+ + SiO2 + 2 H2O
+	log_k		10.8987
+	-delta_H	-108.583	kJ/mol
+#	deltafH		-509.408	kcal/mol
+	-analytic	-6.7595 -7.4301e-3 6.5380e3 1.8999e-1 -2.2880e5
+#	Range		0-350
+	-Vm		59.89
+#	Extrapol	supcrt92
+#	Ref		HDN+78
+
+Kaolinite
+	Al2Si2O5(OH)4 + 6 H+ = 2 Al+3 + 2 SiO2 + 5 H2O
+	log_k		6.8101
+	-delta_H	-151.779	kJ/mol
+#	deltafH		-982.221	kcal/mol
+	-analytic	1.6835e1 -7.8939e-3 7.7636e3 -1.2190e1 -3.2354e5
+#	Range		0-350
+	-Vm		99.52
+#	Extrapol	supcrt92
+#	Ref		HDN+78 differ by 1.6 log K at 0C, 0.4 log K at 350C
+
+KerogenC128
+	C128H68O7 + 141.5 O2 = 128 CO2 + 34 H2O
+	log_k		10740.654
+	-delta_H	-14623.902	kcal/mol
+	-analytic	23405.37 -54.726 0 0 0 0.041
+#	Range		0-350
+	-Vm		1320.7
+#	Extrapol	supcrt92
+#	Ref		RH98, Hel+09
+
+KerogenC292
+	C292H288O12 + 358 O2 = 292 CO2 + 144 H2O
+	log_k		27153.69
+	-delta_H	-36994.127	kcal/mol
+	-analytic	59184.26 -138.37 0 0 0 0.10
+#	Range		0-350
+	-Vm		3398.2
+#	Extrapol	supcrt92
+#	Ref		RH98, Hel+09
+
+KerogenC515
+	C515H596O72 + 628 O2 = 515 CO2 + 298 H2O
+	log_k		48112.16
+	-delta_H 	-65346.703	kcal/mol
+	-analytic	104660.55 -244.27 0 0 0 0.183
+#	Range		0-350
+	-Vm		6989.3
+#	Extrapol	supcrt92
+#	Ref		RH98, Hel+09
+
+Kyanite
+	Al2SiO5 + 6 H+ = SiO2 + 2 Al+3 + 3 H2O
+	log_k		15.6740
+	-delta_H	-230.919	kJ/mol
+#	deltafH		-616.897	kcal/mol
+	-analytic	-7.3335e1 -3.2853e-2 1.2166e4 2.3412e1 1.8986e2
+#	Range		0-175
+	-Vm		44.09
+#	Extrapol	supcrt92
+#	Ref		HDN+78
+
+Larnite
+	Ca2SiO4 + 4 H+ = SiO2 + 2 Ca+2 + 2 H2O
+	log_k		38.4665
+	-delta_H	-227.061	kJ/mol
+#	deltafH		-551.74		kcal/mol
+	-analytic	2.6900e1 -2.1833e-3 1.0900e4 -9.5257 -7.2537e4
+#	Range		0-300
+	-Vm		51.6 # HDN+78
+#	Extrapol	Cp integration
+#	Ref		82sar/bar
+
+Lawrencite
+	FeCl2 = Fe+2 + 2 Cl-
+	log_k		9.0945
+	-delta_H	-84.7665	kJ/mol
+#	deltafH		-341.65		kJ/mol
+	-analytic	-2.2798e2 -8.1819e-2 9.2620e3 9.3097e1 1.4459e2
+#	Range		0-300
+	-Vm		40.31 # Webmineral.com
+#	Extrapol	Cp integration
+#	Ref		RHF79
+
+Lawsonite
+	CaAl2Si2O7(OH)2:H2O + 8 H+ = Ca+2 + 2 Al+3 + 2 SiO2 + 6 H2O
+	log_k		22.2132
+	-delta_H	-244.806	kJ/mol
+#	deltafH		-1158.1		kcal/mol
+	-analytic	1.3995e1 -1.7668e-2 1.0119e4 -8.3100 1.5789e2
+#	Range		0-350
+	-Vm		101.32
+#	Extrapol	supcrt92
+#	Ref		HDN+78
+
+Li
+	Li + H+ +0.25 O2 = 0.5 H2O + Li+
+	log_k		72.7622
+	-delta_H	-418.339	kJ/mol
+#	deltafH		0		kJ/mol
+	-analytic	-1.0227e2 -1.8118e-2 2.6262e4 3.8056e1 -1.6166e5
+#	Range		0-300
+	-Vm		13.017 # thermo.com.V8.R6+.tdat
+#	Extrapol	Cp integration
+#	Ref		CWM89
+
+Lime
+	CaO + 2 H+ = Ca+2 + H2O
+	log_k		32.5761
+	-delta_H	-193.832	kJ/mol
+#	deltafH		-151.79		kcal/mol
+	-analytic	-7.2686e1 -1.7654e-2 1.2199e4 2.8128e1 1.9037e2
+#	Range		0-350
+	-Vm		16.764
+#	Extrapol	supcrt92
+#	Ref		HDN+78
+
+Linnaeite
+	Co3S4 + 4 H+ = Co+2 + 2 Co+3 + 4 HS-
+	log_k		-106.9017
+	-delta_H	420.534		kJ/mol
+#	deltafH		-85.81		kcal/mol
+	-analytic	-6.0034e2 -2.0179e-1 -9.2145e3 2.3618e2 -1.4361e2
+#	Range		0-300
+	-Vm		63.55 # Webmineral.com
+#	Extrapol	Cp integration
+#	Ref		78vau/cra
+
+Lizardite
+	Mg3Si2O5(OH)4 + 6 H+ = 2 SiO2 + 3 Mg+2 + 5 H2O
+	log_k		30.560
+	-analytic	7.886e1 -2.108e-1 0 0 0 1.637e-4
+#	Range		0-300
+	-Vm		107.31
+#	Extrapol	supcrt92
+#	Ref		Wilson+06
+
+Lopezite
+	K2Cr2O7 + H2O =  2 CrO4-2 + 2 H+ + 2 K+
+	log_k		-17.4366
+	-delta_H	81.9227		kJ/mol
+#	deltafH		-493.003	kcal/mol
+	-analytic	7.8359e1 -2.2908e-2 -9.3812e3 -2.3245e1 -1.5933e2
+#	Range		0-200
+	-Vm		109.93 # thermo.com.V8.R6+.tdat
+#	Extrapol	Constant H Approx
+#	Ref		76del/hal
+
+Magnesiochromite
+	MgCr2O4 + 8 H+ = Mg+2 + 2 Cr+3 + 4 H2O
+	log_k		21.6927
+	-delta_H	-302.689	kJ/mol
+#	deltafH		-1783.6		kJ/mol
+	-analytic	-1.7376e2 -8.7429e-3 2.1600e4 5.0762e1 3.6685e2
+#	Range		0-200
+	-Vm		43.564 # thermo.com.V8.R6+.tdat
+#	Extrapol	Constant H Approx
+#	Ref		WEP+82
+
+Magnesite
+	MgCO3 + H+ = HCO3- + Mg+2
+	log_k		2.2936
+	-delta_H	-44.4968	kJ/mol
+#	deltafH		-265.63		kcal/mol
+	-analytic	-1.6665e2 -4.9469e-2 6.4344e3 6.5506e1 1.0045e2
+#	Range		0-350
+	-Vm		28.018
+#	Extrapol	supcrt92
+#	Ref		HDN+78
+
+Magnetite
+	Fe3O4 + 8 H+ = Fe+2 + 2 Fe+3 + 4 H2O
+	log_k		10.4724
+	-delta_H	-216.597	kJ/mol
+#	deltafH		-267.25		kcal/mol
+	-analytic	-3.0510e2 -7.9919e-2 1.8709e4 1.1178e2 2.9203e2
+#	Range		0-350
+	-Vm		44.524
+#	Extrapol	supcrt92
+#	Ref		HDN+78
+
+Malachite
+	Cu2CO3(OH)2 + 3 H+ = HCO3- + 2 Cu+2 + 2 H2O
+	log_k		5.9399
+	-delta_H	-76.2827	kJ/mol
+#	deltafH		-251.9		kcal/mol
+	-analytic	-2.7189e2 -6.9454e-2 1.1451e4 1.0511e2 1.7877e2
+#	Range		0-350
+	-Vm		54.86
+#	Extrapol	supcrt92
+#	Ref		HDN+78
+
+Manganosite
+	MnO + 2 H+ = H2O + Mn+2
+	log_k		17.9240
+	-delta_H	-121.215	kJ/mol
+#	deltafH		-92.07		kcal/mol
+	-analytic	-8.4114e1 -1.8490e-2 8.7792e3 3.1561e1 1.3702e2
+#	Range		0-350
+	-Vm		13.221
+#	Extrapol	supcrt92
+#	Ref		HDN+78
+
+Margarite
+	CaAl4Si2O10(OH)2 + 14 H+ = Ca+2 + 2 SiO2 + 4 Al+3 + 8 H2O
+	log_k		41.0658
+	-delta_H	-522.192	kJ/mol
+#	deltafH		-1485.8		kcal/mol
+	-analytic	-2.3138e2 -8.2788e-2 3.0154e4 7.9148e1 4.7060e2
+#	Range		0-350
+	-Vm		129.4
+#	Extrapol	supcrt92
+#	Ref		HDN+78 differ by 3.3 log K at 0C, 1.1 log K at 350C
+
+Maximum_Microcline
+	KAlSi3O8 + 4 H+ = Al+3 + K+ + 2 H2O + 3 SiO2
+	log_k		-0.2753
+	-delta_H	-23.9408	kJ/mol
+#	deltafH		-949.188	kcal/mol
+	-analytic	-9.4387 1.3561e-2 1.2656e4 -7.4925 -1.6795e6
+#	Range		0-350
+	-Vm		108.741
+#	Extrapol	supcrt92
+#	Ref		HDN+78
+
+Mayenite
+	Ca12Al14O33 + 66 H+ = 12 Ca+2 + 14 Al+3 + 33 H2O
+	log_k		494.2199
+	-delta_H	-4056.77	kJ/mol
+#	deltafH		-4644		kcal/mol
+	-analytic	-1.4778e3 -2.9898e-1 2.4918e5 4.9518e2 4.2319e3
+#	Range		0-200
+	-Vm		517.41 # thermo.com.V8.R6+.tdat
+#	Extrapol	Constant H approx
+#	Ref		82sar/bar
+
+Melanterite
+	FeSO4:7H2O = Fe+2 + SO4-2 + 7 H2O
+	log_k		-2.3490
+	-delta_H	11.7509		kJ/mol
+#	deltafH		-3014.48	kJ/mol
+	-analytic	-2.6230e2 -7.2469e-2 6.5854e3 1.0484e2 1.0284e2
+#	Range		0-300
+	-Vm		146.48 # Marion+08
+#	Extrapol	Cp integration
+#	Ref		RHF79
+
+Merwinite
+	MgCa3(SiO4)2 + 8 H+ = Mg+2 + 2 SiO2 + 3 Ca+2 + 4 H2O
+	log_k		68.5140
+	-delta_H	-430.069	kJ/mol
+#	deltafH		-1090.8		kcal/mol
+	-analytic	-2.2524e2 -4.2525e-2 3.5619e4 7.9984e1 -9.8259e5
+#	Range		0-350
+	-Vm		104.4
+#	Extrapol	supcrt92
+#	Ref		HDN+78
+
+Mg
+	Mg + 2 H+ + 0.5 O2 = H2O + Mg+2
+	log_k		122.5365
+	-delta_H	-745.731	kJ/mol
+#	deltafH		0		kJ/mol
+	-analytic	-6.5988e1 -1.9356e-2 4.0318e4 2.3862e1 6.2914e2
+#	Range		0-300
+	-Vm		13.996 # thermo.com.V8.R6+.tdat
+#	Extrapol	Cp integration
+#	Ref		CWM89
+
+MgOHCl
+	MgOHCl + H+ = Cl- + H2O + Mg+2
+	log_k		15.9138
+	-delta_H	-118.897	kJ/mol
+#	deltafH		-191.2		kcal/mol
+	-analytic	-1.6614e2 -4.9715e-2 1.0311e4 6.5578e1 1.6093e2
+#	Range		0-300
+	-Vm		33.23 # thermo.com.V8.R6+.tdat
+#	Extrapol	Cp integration
+#	Ref		73bar/kna
+
+MgSO4
+	MgSO4 = Mg+2 + SO4-2
+	log_k		4.8781
+	-delta_H	-90.6421	kJ/mol
+#	deltafH		-1284.92	kJ/mol
+	-analytic	-2.2439e2 -7.9688e-2 9.3058e3 8.9622e1 1.4527e2
+#	Range		0-300
+	-Vm		45.25 # thermo.com.V8.R6+.tdat
+#	Extrapol	Cp integration
+#	Ref		WEP+82
+
+Millerite
+	NiS + H+ = HS- + Ni+2
+	log_k		-8.0345
+	-delta_H	12.089		kJ/mol
+#	deltafH		-82.171		kJ/mol
+	-analytic	-1.4848e2 -4.8834e-2 2.6981e3 5.8976e1 4.2145e1
+#	Range		0-300
+	-Vm		16.89 # thermo.com.V8.R6+.tdat
+#	Extrapol	Cp integration
+#	Ref		WEP+82
+
+Minnesotaite
+	Fe3Si4O10(OH)2 + 6 H+ = 3 Fe+2 + 4 H2O + 4 SiO2
+	log_k		13.9805
+	-delta_H	-105.211	kJ/mol
+#	deltafH		-1153.37	kcal/mol
+	-analytic	-1.8812e1 1.7261e-2 1.9804e4 -6.4410 -2.0433e6
+#	Range		0-300
+	-Vm		147.86 # HDN+78
+#	Extrapol	Cp integration
+#	Ref		78wol, Wilson+06 differ by 2.6 log K at 0C, 1.6 log K at 350C
+
+Mirabilite
+	Na2SO4:10H2O = SO4-2 + 2 Na+ + 10 H2O
+	log_k		-1.1398
+	-delta_H	79.4128		kJ/mol
+#	deltafH		-4328		kJ/mol
+	-analytic	-2.1877e2 -3.6692e-3 5.9214e3 8.0361e1 1.0063e2
+#	Range		0-200
+	-Vm		219.80 # thermo.com.V8.R6+.tdat
+#	Extrapol	Constant H approx
+#	Ref		RHF79
+
+Mn
+	Mn + 2 H+ + 0.5 O2 = H2O + Mn+2
+	log_k		82.9505
+	-delta_H	-500.369	kJ/mol
+#	deltafH		0		kJ/mol
+	-analytic	-6.5558e1 -2.0429e-2 2.7571e4 2.5098e1 4.3024e2
+#	Range		0-300
+	-Vm		7.354 # thermo.com.V8.R6+.tdat
+#	Extrapol	Cp integration
+#	Ref		RHF79
+
+Mn(OH)2(am)
+	Mn(OH)2 + 2 H+ = Mn+2 + 2 H2O
+	log_k		15.3102
+	-delta_H	-97.1779	kJ/mol
+#	deltafH		-695.096	kJ/mol
+	-analytic	-7.8518e1 -7.5357e-3 8.0198e3 2.7955e1 1.3621e2
+#	Range		0-200
+	-Vm		22.36 # thermo.com.V8.R6+.tdat
+#	Extrapol	Constant H approx
+#	Ref		WEP+82
+
+MnCl2:2H2O
+	MnCl2:2H2O = Mn+2 + 2 Cl- + 2 H2O
+	log_k		4.0067
+	-delta_H	-34.4222	kJ/mol
+#	deltafH		-1092.01	kJ/mol
+	-analytic	-6.2823e1 -2.3959e-2 2.9931e3 2.5834e1 5.0850e1
+#	Range		0-200
+	-Vm		71.12 # thermo.com.V8.R6+.tdat
+#	Extrapol	Constant H approx
+#	Ref		WEP+82
+
+MnCl2:4H2O
+	MnCl2:4H2O = Mn+2 + 2 Cl- + 4 H2O
+	log_k		2.7563
+	-delta_H	-10.7019	kJ/mol
+#	deltafH		-1687.41	kJ/mol
+	-analytic	-1.1049e2 -2.3376e-2 4.0458e3 4.3097e1 6.8742e1
+#	Range		0-200
+	-Vm		98.46 # thermo.com.V8.R6+.tdat
+#	Extrapol	Constant H approx
+#	Ref		WEP+82
+
+MnCl2:H2O
+	MnCl2:H2O = H2O + Mn+2 + 2 Cl-
+	log_k		5.5517
+	-delta_H	-50.8019	kJ/mol
+#	deltafH		-789.793	kJ/mol
+	-analytic	-4.5051e1 -2.5923e-2 2.8739e3 1.9674e1 4.8818e1
+#	Range		0-200
+	-Vm		42.27 # gfw/density
+#	Extrapol	Constant H approx
+#	Ref		WEP+82
+
+MnSO4
+	MnSO4 = Mn+2 + SO4-2
+	log_k		2.6561
+	-delta_H	-64.8718	kJ/mol
+#	deltafH		-1065.33	kJ/mol
+	-analytic	-2.3088e2 -8.2694e-2 8.1653e3 9.3256e1 1.2748e2
+#	Range		0-300
+	-Vm		46.46 # gfw/density
+#	Extrapol	Cp integration
+#	Ref		RHF79
+
+Mo
+	Mo + 1.5 O2 + H2O = MoO4-2 + 2 H+
+	log_k		109.3230
+	-delta_H	-693.845	kJ/mol
+#	deltafH		0		kJ/mol
+	-analytic	-2.0021e2 -8.3006e-2 4.1629e4 8.0219e1 -3.4570e5
+#	Range		0-300
+	-Vm		9.387 # thermo.com.V8.R6+.tdat
+#	Extrapol	Cp integration
+#	Ref		RHF79
+
+Molysite
+	FeCl3 = Fe+3 + 3 Cl-
+	log_k		13.5517
+	-delta_H	-151.579	kJ/mol
+#	deltafH		-399.24		kJ/mol
+	-analytic	-3.1810e2 -1.2357e-1 1.3860e4 1.3010e2 2.1637e2
+#	Range		0-300
+	-Vm		55.86 # Webmineral.com
+#	Extrapol	Cp integration
+#	Ref		RHF79
+
+Monohydrocalcite
+	CaCO3:H2O + H+ = Ca+2 + H2O + HCO3-
+	log_k		2.6824
+	-delta_H	-20.5648	kJ/mol
+#	deltafH		-1498.29	kJ/mol
+	-analytic	-7.2614e1 -1.7217e-2 3.1850e3 2.8185e1 5.4111e1
+#	Range		0-200
+	-Vm		49.62 # Webmineral.com
+#	Extrapol	Constant H approx
+#	Ref		RHF79
+
+Monticellite
+	CaMgSiO4 + 4 H+ = Ca+2 + Mg+2 + SiO2 + 2 H2O
+	log_k		29.5852
+	-delta_H	-195.711	kJ/mol
+#	deltafH		-540.8		kcal/mol
+	-analytic	1.5730e1 -3.5567e-3 9.0789e3 -6.3007 1.4166e2
+#	Range		0-300
+	-Vm		51.47
+#	Extrapol	supcrt92
+#	Ref		HDN+78
+
+Montmor-Ca
+	Ca.175Mg.35Al1.65Si4O10(OH)2 + 6 H+ = 0.175 Ca+2 + 0.35 Mg+2 + 1.65 Al+3 + 4 H2O + 4 SiO2
+	log_k		2.4952
+	-delta_H	-100.154	kJ/mol
+#	deltafH		-1361.5		kcal/mol
+	-analytic	2.459e1	-9.080e-2 0 0 0 5.223e-5
+#	Range		0-300
+	-Vm		136.007
+#	Extrapol	supcrt92, Cp integration
+#	Ref		Catalano13, 88db 3 match
+
+Montmor-K
+	K.35Mg.35Al1.65Si4O10(OH)2 + 6 H+ = 0.35 K+ + 0.35 Mg+2 + 1.65 Al+3 + 4 H2O + 4 SiO2
+	log_k		2.1423
+	-delta_H	-88.184		kJ/mol
+#	deltafH		-1362.83	kcal/mol
+	-analytic	2.022e1	-7.624e-2 0 0 0	4.102e-5
+#	Range		0-300
+	-Vm		140.140
+#	Extrapol	supcrt92, Cp integration
+#	Ref		Catalano13, 88db 3 match
+
+Montmor-Mg
+	Mg.525Al1.65Si4O10(OH)2 + 6 H+ = 0.525 Mg+2 + 1.65 Al+3 + 4 H2O + 4 SiO2
+	log_k		2.3879
+	-delta_H	-102.608	kJ/mol
+#	deltafH		-1357.87	kcal/mol
+	-analytic	2.381e1 -9.031e-2 0 0 0 5.203e-5
+#	Range		0-300
+	-Vm		135.042
+#	Extrapol	supcrt92, Cp integration
+#	Ref		Catalano13, 88db 3 match
+
+Montmor-Na
+	Na.35Mg.35Al1.65Si4O10(OH)2 + 6 H+ = 0.35 Mg+2 + 0.35 Na+ + 1.65 Al+3 + 4 H2O + 4 SiO2
+	log_k		2.4844
+	-delta_H	-93.2165	kJ/mol
+#	deltafH		-1360.69	kcal/mol
+	-analytic	2.348e1	-8.604e-2 0 0 0 4.951e-5
+#	Range		0-300
+	-Vm		137.449
+#	Extrapol	supcrt92, Cp integration
+#	Ref		Catalano13, 88db 3 match, but differ from Wilson+06 by 3.4 log K at 0C, 1.7 log K at 300C
+
+Morenosite
+	NiSO4:7H2O = Ni+2 + SO4-2 + 7 H2O
+	log_k		-2.0140
+	-delta_H	12.0185		kJ/mol
+#	deltafH		-2976.46	kJ/mol
+	-analytic	-2.6654e2 -7.2132e-2 6.7983e3 1.0636e2 1.0616e2
+#	Range		0-300
+	-Vm		144.17 # thermo.com.V8.R6+.tdat
+#	Extrapol	Cp integration
+#	Ref		WEP+82
+
+Muscovite
+	KAl3Si3O10(OH)2 + 10 H+ = K+ + 3 Al+3 + 3 SiO2 + 6 H2O
+	log_k		13.5858
+	-delta_H	-243.224	kJ/mol
+#	deltafH		-1427.41	kcal/mol
+	-analytic	3.3085e1 -1.2425e-2 1.2477e4 -2.0865e1 -5.4692e5
+#	Range		0-350
+	-Vm		140.71
+#	Extrapol	supcrt92
+#	Ref		HDN+78
+
+Na
+	Na + H+ + 0.25 O2 = 0.5 H2O + Na+
+	log_k		67.3804
+	-delta_H	-380.185	kJ/mol
+#	deltafH		0		kJ/mol
+	-analytic	-4.0458e1 -8.7899e-3 2.1223e4 1.5927e1 -1.2715e4
+#	Range		0-300
+	-Vm		23.812 # thermo.com.V8.R6+.tdat
+#	Extrapol	Cp integration
+#	Ref		CWM89
+
+Na2CO3
+	Na2CO3 + H+ = HCO3- + 2 Na+
+	log_k		11.1822
+	-delta_H	-39.8526	kJ/mol
+#	deltafH		-1130.68	kJ/mol
+	-analytic	-1.5495e2 -4.3374e-2 6.4821e3 6.3571e1 1.0119e2
+#	Range		0-300
+	-Vm		41.86 # thermo.com.V8.R6+.tdat
+#	Extrapol	Cp integration
+#	Ref		WEP+82
+
+Na2CO3:7H2O
+	Na2CO3:7H2O + H+ = HCO3- + 2 Na+ + 7 H2O
+	log_k		9.9459
+	-delta_H	27.7881		kJ/mol
+#	deltafH		-3199.19	kJ/mol
+	-analytic	-2.0593e2 -3.4509e-3 8.1601e3 7.6594e1 1.3864e2
+#	Range		0-200
+	-Vm		153.71 # thermo.com.V8.R6+.tdat
+#	Extrapol	Constant H approx
+#	Ref		WEP+82
+
+Na2Cr2O7
+	Na2Cr2O7 + H2O = 2 CrO4-2 + 2 H+ + 2 Na+
+	log_k		-10.1597
+	-delta_H	21.9702		kJ/mol
+#	deltafH		-473		kcal/mol
+	-analytic	4.4885e1 -2.4919e-2 -5.0321e3 -1.2430e1 -8.5468e1
+#	Range		0-200
+	-Vm		103.96 # gfw/density
+#	Extrapol	Constant H approx
+#	Ref		76del/hal
+
+Na2CrO4
+	Na2CrO4 = CrO4-2 + 2 Na+
+	log_k		2.9103
+	-delta_H	-19.5225	kJ/mol
+#	deltafH		-320.8		kcal/mol
+	-analytic	5.4985 -9.9008e-3 1.0510e2
+#	Range		0-200
+	-Vm		59.48 # thermo.com.V8.R6+.tdat
+#	Extrapol	Constant H approx
+#	Ref		76del/hal
+
+Na2O
+	Na2O + 2 H+ = H2O + 2 Na+
+	log_k		67.4269
+	-delta_H	-351.636	kJ/mol
+#	deltafH		-99.14		kcal/mol
+	-analytic	-6.3585e1 -8.4695e-3 2.0923e4 2.5601e1 3.2651e2
+#	Range		0-350
+	-Vm		25
+#	Extrapol	supcrt92
+#	Ref		HDN+78
+
+Na2SiO3
+	Na2SiO3 + 2 H+ = H2O + SiO2 + 2 Na+
+	log_k		22.2418
+	-delta_H	-82.7093	kJ/mol
+#	deltafH		-373.19		kcal/mol
+	-analytic	-3.4928e1 5.6905e-3 1.0284e4 1.1197e1 -6.0134e5
+#	Range		0-300
+	-Vm		50.86 # thermo.com.V8.R6+.tdat
+#	Extrapol	Cp integration
+#	Ref		73bar/kna
+
+Na2U2O7
+	Na2U2O7 + 6 H+ = 2 Na+ + 2 UO2+2 + 3 H2O
+	log_k		22.5917
+	-delta_H	-172.314	kJ/mol
+#	deltafH		-3203.8		kJ/mol
+	-analytic	-8.6640e1 -1.0903e-2 1.1841e4 2.9406e1 1.8479e2
+#	Range		0-300
+	-Vm		95.34 # thermo.com.V8.R6+.tdat
+#	Extrapol	Cp integration
+#	Ref		92gre/fug
+
+NaFeO2
+	NaFeO2 + 4 H+ = Fe+3 + Na+ + 2 H2O
+	log_k		19.8899
+	-delta_H	-163.339	kJ/mol
+#	deltafH		-698.218	kJ/mol
+	-analytic	-7.0047e1 -9.6226e-3 1.0647e4 2.3071e1 1.8082e2
+#	Range		0-200
+	-Vm		33.48 # thermo.com.V8.R6+.tdat
+#	Extrapol	Constant H approx
+#	Ref		WEP+82
+
+NaUO3
+	NaUO3 + 2 H+ = H2O + Na+ + UO2+
+	log_k		8.3371
+	-delta_H	-56.365		kJ/mol
+#	deltafH		-1494.9		kJ/mol
+	-analytic	-3.6363e1 7.0505e-4 4.5359e3 1.1828e1 7.0790e1
+#	Range		0-300
+	-Vm		42.56 # gfw/density
+#	Extrapol	Cp integration
+#	Ref		92gre/fug
+
+Nahcolite
+	NaHCO3 = HCO3- + Na+
+	log_k		-0.1118
+	-delta_H	17.0247		kJ/mol
+#	deltafH		-226.4		kcal/mol
+	-analytic	-2.2282e2 -5.9693e-2 5.4887e3 8.9744e1 8.5712e1
+#	Range		0-300
+	-Vm		38.62 # thermo.com.V8.R6+.tdat
+#	Extrapol	Cp integration
+#	Ref		73bar/kna
+
+Nantokite
+	CuCl = Cl- + Cu+
+	log_k	-6.7623
+	-delta_H	41.9296		kJ/mol
+#	deltafH		-137.329	kJ/mol
+	-analytic	-2.2442e1 -1.1201e-2 -1.8709e3 1.0221e1 -3.1763e1
+#	Range		0-200
+	-Vm		23.92 # thermo.com.V8.R6+.tdat
+#	Extrapol	Constant H approx
+#	Ref		WEP+82
+
+Natron
+	Na2CO3:10H2O + H+ = HCO3- + 2 Na+ + 10 H2O
+	log_k		9.6102
+	-delta_H	50.4781		kJ/mol
+#	deltafH		-4079.39	kJ/mol
+	-analytic	-1.9981e2 -2.9247e-2 5.2937e3 8.0973e1 8.2662e1
+#	Range		0-300
+	-Vm		195.99 # thermo.com.V8.R6+.tdat
+#	Extrapol	Cp integration
+#	Ref		WEP+82
+
+Natrosilite
+	Na2Si2O5 + 2 H+ = H2O + 2 Na+ + 2 SiO2
+	log_k		18.1337
+	-delta_H	-51.7686	kJ/mol
+#	deltafH		-590.36		kcal/mol
+	-analytic	-2.7628e1 1.6865e-2 1.3302e4 4.2356 -1.2828e6
+#	Range		0-300
+	-Vm		72.57 # thermo.com.V8.R6+.tdat
+#	Extrapol	Cp integration
+#	Ref		77bar/kna
+
+Nepheline
+	NaAlSiO4 + 4 H+ = Al+3 + Na+ + SiO2 + 2 H2O
+	log_k		13.8006
+	-delta_H	-135.068	kJ/mol
+#	deltafH		-500.241	kcal/mol
+	-analytic	-2.4856e1 -8.8171e-3 8.5653e3 6.0904 -2.2786e5
+#	Range		0-350
+	-Vm		54.16
+#	Extrapol	supcrt92
+#	Ref		HDN+78
+
+Nesquehonite
+	MgCO3:3H2O + H+ = HCO3- + Mg+2 + 3 H2O
+	log_k		4.9955
+	-delta_H	-36.1498	kJ/mol
+#	deltafH		-472.576	kcal/mol
+	-analytic	1.3771e2 -6.0397e-2 -3.5049e4 -1.8831e1 4.4213e6
+#	Range		0-50
+	-Vm		74.79
+#	Extrapol	supcrt92
+#	Ref		HDN+78
+
+NH4Cl 
+	NH4Cl = NH4+ + Cl-
+	log_k		1.3252
+	-analytic	-3.078 1.550e-2 0 0 0 -3.451e-6  
+#	Range		0-30
+	-Vm		34.96
+#	Extrapol	Marion+12
+#	Ref		Marion+12, WangLi11 match 
+
+NH4-feldspar # Buddingtonite (sometimes with +0.5 H2O, especially at low temp)
+	NH4AlSi3O8 + 4H+ = NH4+ + Al+3 + 3 SiO2 + 2 H2O
+	log_k		-2.7243
+	-analytic	-7.434e1 3.080e-1 0 0 0 -2.270e-4
+#	Range		25-325
+	-Vm		114.78 # Webmineral.com (Hovis04: 109.08-112.23)
+#	Extrapol	N17
+#	Ref		Wat81
+
+NH4HCO3
+	NH4HCO3 = NH4+ + HCO3-
+	log_k		-0.0207
+	-analytic	-1.587e1 9.703e-2 0 0 0 -1.472e-4
+#	Range		0-40
+	-Vm		50.04
+#	Extrapol	Marion+12
+#	Ref		Marion+12
+
+NH4-muscovite # Tobelite
+	NH4Al3Si3O10(OH)2 + 10 H+ = NH4+ + 3 Al+3 + 3 SiO2 + 6 H2O
+	log_k		6.8109
+	-analytical	-6.638e1 3.170e-1 0 0 0 -2.386e-4
+#	Range		25-325
+	-Vm		146.07 # Hovis04
+#	Extrapol	N17
+#	Ref		Wat81
+
+Ni
+	Ni + 2 H+ + 0.5 O2 = H2O + Ni+2
+	log_k		50.9914
+	-delta_H	-333.745	kJ/mol
+#	deltafH		0		kcal/mol
+	-analytic	-5.8308e1 -2.0133e-2 1.8444e4 2.1590e1 2.8781e2
+#	Range		0-350
+	-Vm		6.588
+#	Extrapol	supcrt92
+#	Ref		HDN+78
+
+Ni(OH)2
+	Ni(OH)2 + 2 H+ = Ni+2 + 2 H2O
+	log_k		12.7485
+	-delta_H	-95.6523	kJ/mol
+#	deltafH		-529.998	kJ/mol
+	-analytic	-6.5279e1 -5.9499e-3 7.3471e3 2.2290e1 1.2479e2
+#	Range		0-200
+	-Vm		22.34 # thermo.com.V8.R6+.tdat
+#	Extrapol	Constant H approx
+#	Ref		WEP+82
+
+Ni2SiO4
+	Ni2SiO4 + 4 H+ = SiO2 + 2 H2O + 2 Ni+2
+	log_k		14.3416
+	-delta_H	-127.629	kJ/mol
+#	deltafH		-341.705	kcal/mol
+	-analytic	-4.0414e1 -1.1194e-2 9.6515e3 1.2026e1 -3.6336e5
+#	Range		0-300
+	-Vm		42.61 # thermo.com.V8.R6+.tdat
+#	Extrapol	Cp integration
+#	Ref		74nau/ryz
+
+NiCl2
+	NiCl2 = Ni+2 + 2 Cl-
+	log_k		8.6113
+	-delta_H	-82.7969	kJ/mol
+#	deltafH		-305.336	kJ/mol
+	-analytic	-1.2416 -2.3139e-2 2.6529e3 3.1696 4.5052e1
+#	Range		0-200
+	-Vm		36.70 # thermo.com.V8.R6+.tdat
+#	Extrapol	Constant H approx
+#	Ref		WEP+82
+
+NiCl2:2H2O
+	NiCl2:2H2O = Ni+2 + 2 Cl- + 2 H2O
+	log_k		3.9327
+	-delta_H	-37.6746	kJ/mol
+#	deltafH		-922.135	kJ/mol
+	-analytic	-4.8814e1 -2.2602e-2 2.5951e3 2.0518e1 4.4086e1
+#	Range		0-200
+	-Vm		64.07 # thermo.com.V8.R6+.tdat
+#	Extrapol	Constant H approx
+#	Ref		WEP+82
+
+NiSO4
+	NiSO4 = Ni+2 + SO4-2
+	log_k		5.3197
+	-delta_H	-90.5092	kJ/mol
+#	deltafH		-873.066	kJ/mol
+	-analytic	-1.8878e2 -7.6403e-2 7.9412e3 7.6866e1 1.2397e2
+#	Range		0-300
+	-Vm		42.05 # thermo.com.V8.R6+.tdat
+#	Extrapol	Cp integration
+#	Ref		WEP+82
+
+NiSO4:6H2O(alpha)
+	NiSO4:6H2O = Ni+2 + SO4-2 + 6 H2O
+	log_k		-2.0072
+	-delta_H	4.37983		kJ/mol
+#	deltafH		-2682.99	kJ/mol
+	-analytic	-1.1937e2 -1.3785e-2 4.1543e3 4.3454e1 7.0587e1
+#	Range		0-200
+	-Vm		126.6 # thermo.com.V8.R6+.tdat
+#	Extrapol	Constant H approx
+#	Ref		WEP+82
+
+Nickelbischofite
+	NiCl2:6H2O = Ni+2 + 2 Cl- + 6 H2O
+	log_k		3.1681
+	-delta_H	0.064088	kJ/mol
+#	deltafH		-2103.23	kJ/mol
+	-analytic	-1.4340e2 -2.1257e-2 5.1858e3 5.4759e1 8.8112e1
+#	Range		0-200
+	-Vm		123.15 # thermo.com.V8.R6+.tdat
+#	Extrapol	Constant H approx
+#	Ref		WEP+82
+
+Ningyoite
+	CaUP2O8:2H2O + 2 H+ = Ca+2 + U+4 + 2 H2O + 2 HPO4-2
+	log_k		-29.7931
+	-delta_H	-36.4769	kJ/mol
+#	deltafH		-1016.65	kcal/mol
+	-analytic	-1.0274e2 -4.9041e-2 1.7779e3 3.2973e1 3.0227e1
+#	Range		0-200
+	-Vm		116.77 # Webmineral.com
+#	Extrapol	Constant H approx
+#	Ref		78lan
+
+Niter
+	KNO3 = K+ + NO3-
+	log_k		-0.2061
+	-delta_H	35.4794		kJ/mol
+#	deltafH		-494.46		kJ/mol
+	-analytic	-6.5607e1 -2.8165e-2 -4.0131e2 3.0361e1 -6.2425
+#	Range		0-300
+	-Vm		48.04 # Marion+05
+#	Extrapol	Cp integration
+#	Ref		RHF79
+
+Nontronite-Ca
+	Ca.175Fe2Al.35Si3.65H2O12 + 7.4 H+ = 0.175 Ca+2 + 0.35 Al+3 + 2 Fe+3 + 3.65 SiO2 + 4.7 H2O
+	log_k		-11.5822
+	-delta_H	-38.138		kJ/mol
+#	deltafH		-1166.7		kcal/mol
+	-analytic	3.697 -4.892e-2 0 0 0 1.489e-5
+#	Range		0-300
+	-Vm		137.780
+#	Extrapol	supcrt92, Cp integration
+#	Ref		Catalano13, 78wol differ by 2.6 log K at 0C, 0.2 log K at 300C
+
+Nontronite-K
+	K.35Fe2Al.35Si3.65H2O12 + 7.4 H+ = 0.35 Al+3 + 0.35 K+ + 2 Fe+3 + 3.65 SiO2 + 4.7 H2O
+	log_k		-11.8648
+	-delta_H	-26.5822	kJ/mol
+#	deltafH		-1167.93	kcal/mol
+	-analytic	-1.959 -3.115e-2 0 0 0 1.139e-6
+#	Range		0-300
+	-Vm		141.913
+#	Extrapol	supcrt92, Cp integration
+#	Ref		Catalano13, 78wol differ by 1.1 log K at 0C, 0.5 log K at 300C
+
+Nontronite-Mg
+	Mg.175Fe2Al.35Si3.65H2O12 + 7.4 H+ = 0.175 Mg+2 + 0.35 Al+3 + 2 Fe+3 + 3.65 SiO2 + 4.7 H2O
+	log_k		-11.6200
+	-delta_H	-41.1779	kJ/mol
+#	deltafH		-1162.93	kcal/mol
+	-analytic	2.476 -4.730e-2 0 0 0 1.382e-5
+#	Range		0-300
+	-Vm		136.815
+#	Extrapol	supcrt92, Cp integration
+#	Ref		Catalano13, 78wol
+
+Nontronite-Na
+	Na.35Fe2Al.35Si3.65H2O12 + 7.4 H+ = 0.35 Al+3 + 0.35 Na+ + 2 Fe+3 + 3.65 SiO2 + 4.7 H2O
+	log_k		-11.5263
+	-delta_H	-31.5687	kJ/mol
+#	deltafH		-1165.8		kcal/mol
+	-analytic	1.106 -4.045e-2 0 0 0 9.229e-6
+#	Range		0-300
+	-Vm		139.221
+#	Extrapol	supcrt92, Cp integration
+#	Ref		Catalano13, 78wol differ by 1.7 log K at 0C, 0.2 log K at 300C
+
+Okenite
+	CaSi2O4(OH)2:H2O + 2 H+ = Ca+2 + 2 SiO2 + 3 H2O
+	log_k		10.3816
+	-delta_H	-19.4974	kJ/mol
+#	deltafH		-749.641	kcal/mol
+	-analytic	-7.7353e1 1.5091e-2 1.3023e4 2.1337e1 -1.1831e6
+#	Range		0-300
+	-Vm		94.77 # thermo.com.V8.R6+.tdat
+#	Extrapol	Cp integration
+#	Ref		82sar/bar
+
+P
+	P + 1.5 H2O + 1.25 O2 = HPO4-2 + 2 H+
+	log_k		132.1032
+	-delta_H	-848.157	kJ/mol
+#	deltafH		0		kJ/mol
+	-analytic	-9.2727e1 -6.8342e-2 4.3465e4 4.0156e1 6.7826e2
+#	Range		0-300
+	-Vm		17.2 # thermo.com.V8.R6+.tdat
+#	Extrapol	Cp integration
+#	Ref		CWM89
+
+Paragonite
+	NaAl3Si3O10(OH)2 + 10 H+ = Na+ + 3 Al+3 + 3 SiO2 + 6 H2O
+	log_k		17.5220
+	-delta_H	-275.056	kJ/mol
+#	deltafH		-1416.96	kcal/mol
+	-analytic	3.5507e1 -1.0720e-2 1.3519e4 -2.2283e1 -4.5657e5
+#	Range		0-350
+	-Vm		132.53
+#	Extrapol	supcrt92
+#	Ref		HDN+78, differ by 2.5 log K at 0C, 0.6 log K at 350C, but match Wilson+06
+
+Pargasite
+	NaCa2Al3Mg4Si6O22(OH)2 + 22 H+ = Na+ + 2 Ca+2 + 3 Al+3 + 4 Mg+2 + 6 SiO2 + 12 H2O
+	log_k		101.9939
+	-delta_H	-880.205	kJ/mol
+#	deltafH		-3016.62	kcal/mol
+	-analytic	-6.7889e1 -3.7817e-2 5.0493e4 9.2705 -1.0163e6
+#	Range		0-350
+	-Vm		273.5
+#	Extrapol	supcrt92
+#	Ref		HDN+78
+
+Periclase
+	MgO + 2 H+ = H2O + Mg+2
+	log_k		21.3354
+	-delta_H	-150.139	kJ/mol
+#	deltafH		-143.8		kcal/mol
+	-analytic	-8.8465e1 -1.8390e-2 1.0414e4 3.2469e1 1.6253e2
+#	Range		0-350
+	-Vm		11.248
+#	Extrapol	supcrt92
+#	Ref		HDN+78
+
+Petalite
+	LiAlSi4O10 + 4 H+ = Al+3 + Li+ + 2 H2O + 4 SiO2
+	log_k		-3.8153
+	-delta_H	-13.1739	kJ/mol
+#	deltafH		-4886.15	kJ/mol
+	-analytic	-6.6355 2.4316e-2 1.5949e4 -1.3341e1 -2.2265e6
+#	Range		0-300
+	-Vm		128.4 # thermo.com.V8.R6+.tdat
+#	Extrapol	Cp integration
+#	Ref		WEP+82
+
+Phlogopite
+	KAlMg3Si3O10(OH)2 + 10 H+ = Al+3 + K+ + 3 Mg+2 + 3 SiO2 + 6 H2O
+	log_k		37.4400
+	-delta_H	-310.503	kJ/mol
+#	deltafH		-1488.07	kcal/mol
+	-analytic	-8.7730e1 -1.7253e-2 2.3748e4 2.4465e1 -8.9045e5
+#	Range		0-350
+	-Vm		149.66
+#	Extrapol	supcrt92
+#	Ref		HDN+78
+
+Polydymite
+	Ni3S4 + 2 H+ = S2-2 + 2 HS- + 3 Ni+2
+	log_k		-48.9062
+#	deltafH		-78.014		kcal/mol
+	-analytic	-1.8030e1 -4.6945e-2 -1.1557e4 8.8339 -1.9625e2
+#	Range		0-200
+	-Vm		64.14 # thermo.com.V8.R6+.tdat
+#	Extrapol	Constant H approx
+#	Ref		78vau/cra
+
+Portlandite
+	Ca(OH)2 + 2 H+ = Ca+2 + 2 H2O
+	log_k		22.5552
+	-delta_H	-128.686	kJ/mol
+#	deltafH		-986.074	kJ/mol
+	-analytic	-8.3848e1 -1.8373e-2 9.3154e3 3.2584e1 1.4538e2
+#	Range		0-300
+	-Vm		33.056 # thermo.com.V8.R6+.tdat
+#	Extrapol	Cp integration
+#	Ref		RHF79
+
+Prehnite
+	Ca2Al2Si3O10(OH)2 + 10 H+ = 2 Al+3 + 2 Ca+2 + 3 SiO2 + 6 H2O
+	log_k		32.9305
+	-delta_H	-311.875	kJ/mol
+#	deltafH		-1481.65	kcal/mol
+	-analytic	-3.5763e1 -2.1396e-2 2.0167e4 6.3554 -7.4967e5
+#	Range		0-350
+	-Vm		140.33
+#	Extrapol	supcrt92
+#	Ref		HDN+78
+
+Pseudowollastonite
+	CaSiO3 + 2 H+ = Ca+2 + H2O + SiO2
+	log_k		13.9997
+	-delta_H	-79.4625	kJ/mol
+#	deltafH		-388.9		kcal/mol
+	-analytic	2.6691e1 6.3323e-3 5.5723e3 -1.1822e1 -3.6038e5
+#	Range		0-300
+	-Vm		40.08 # thermo.com.V8.R6+.tdat
+#	Extrapol	Cp integration
+#	Ref		77bar/kna
+
+Pyridine
+	C5H5N + 6.25 O2 = 5 CO2 + 2.5 H2O + 0.5 N2
+	log_k		490.7474
+	-delta_H	-669.9574	kcal/mol
+	-analytic	1071.04 -2.50773 0 0 0 0.00188
+#	Range		0-350
+	-Vm		64.4
+#	Extrapol	supcrt92
+#	Ref		Hel+98
+
+Pyrite
+	FeS2 + H2O = 0.25 H+ + 0.25 SO4-2 + Fe+2 + 1.75 HS-
+	log_k		-24.6534
+	-delta_H	109.535		kJ/mol
+#	deltafH		-41		kcal/mol
+	-analytic	-2.4195e2 -8.7948e-2 -6.2911e2 9.9248e1 -9.7454
+#	Range		0-350
+	-Vm		23.94
+#	Extrapol	supcrt92
+#	Ref		HDN+78
+
+Pyrolusite
+	MnO2 = 0.5 Mn+2 + 0.5 MnO4-2
+	log_k		-17.6439
+	-delta_H	83.3804		kJ/mol
+#	deltafH		-520.031	kJ/mol
+	-analytic	-1.1541e2 -4.1665e-2 -1.8960e3 4.7094e1 -2.9551e1
+#	Range		0-300
+	-Vm		18.38 # Webmineral.com
+#	Extrapol	Cp integration
+#	Ref		RHF79
+
+Pyrophyllite
+	Al2Si4O10(OH)2 + 6 H+ = 2 Al+3 + 4 H2O + 4 SiO2
+	log_k		0.4397
+	-delta_H	-102.161	kJ/mol
+#	deltafH		-1345.31	kcal/mol
+	-analytic	1.1066e1 1.2707e-2 1.6417e4 -1.9596e1 -1.8791e6
+#	Range		0-350
+	-Vm		126.6
+#	Extrapol	supcrt92
+#	Ref		HDN+78, Wilson+06 match
+
+Pyrrhotite
+	FeS + H+ = Fe+2 + HS-
+	log_k		-3.7193
+	-delta_H	-7.9496		kJ/mol
+#	deltafH		-24		kcal/mol
+	-analytic	-1.5785e2 -5.2258e-2 3.9711e3 6.3195e1 6.2012e1
+#	Range		0-350
+	-Vm		18.2
+#	Extrapol	supcrt92
+#	Ref		HDN+78
+
+Quartz
+	SiO2 = SiO2
+	log_k		-3.9993
+	-delta_H	32.949		kJ/mol
+#	deltafH		-217.65		kcal/mol
+	-analytic	7.7698e-2 1.0612e-2 3.4651e3 -4.3551 -7.2138e5
+#	Range		0-350
+	-Vm		22.68
+#	Extrapol	supcrt92
+#	Ref		HDN+78
+
+Rankinite
+	Ca3Si2O7 + 6 H+ = 2 SiO2 + 3 Ca+2 + 3 H2O
+	log_k		51.9078
+	-delta_H	-302.089	kJ/mol
+#	deltafH		-941.7		kcal/mol
+	-analytic	-9.6393e1 -1.6592e-2 2.4832e4 3.2541e1 -9.4630e5
+#	Range		0-300
+	-Vm		96.13 # thermo.com.V8.R6+.tdat
+#	Extrapol	Cp integration
+#	Ref		77bar/kna
+
+Rhodochrosite
+	MnCO3 + H+ = HCO3- + Mn+2
+	log_k		-0.1928
+	-delta_H	-21.3426	kJ/mol
+#	deltafH		-212.521	kcal/mol
+	-analytic	-1.6195e2 -4.9344e-2 5.0937e3 6.4402e1 7.9531e1
+#	Range		0-350
+	-Vm		31.075
+#	Extrapol	supcrt92
+#	Ref		HDN+78
+
+Rhodonite
+	MnSiO3 + 2 H+ = H2O + Mn+2 + SiO2
+	log_k		9.7301
+	-delta_H	-64.7121	kJ/mol
+#	deltafH		-1319.42	kJ/mol
+	-analytic	2.0585e1 4.9941e-3 4.5816e3 -9.8212 -3.0658e5
+#	Range		0-300
+	-Vm		35.87 # Webmineral.com
+#	Extrapol	Cp integration
+#	Ref		RHF79
+
+Ripidolite
+	Mg3Fe2Al2Si3O10(OH)8 + 16 H+ = 2 Al+3 + 2 Fe+2 + 3 Mg+2 + 3 SiO2 + 12 H2O
+	log_k		60.9638
+	-delta_H	-572.472	kJ/mol
+#	deltafH		-1947.87	kcal/mol
+	-analytic	2.122e2 -6.025e-1 0 0 0 4.579e-4
+#	Range		0-300
+	-Vm		208.614
+#	Extrapol	supcrt92
+#	Ref		Catalano13
+
+Rutherfordine
+	UO2CO3 + H+ = HCO3- + UO2+2
+	log_k		-4.1064
+	-delta_H	-19.4032	kJ/mol
+#	deltafH		-1689.53	kJ/mol
+	-analytic	-8.8224e1 -3.1434e-2 2.6675e3 3.4161e1 4.1650e1
+#	Range		0-300
+	-Vm		57.90 # Webmineral.com
+#	Extrapol	Cp integration
+#	Ref		92gre/fug
+
+Rutile
+	TiO2 + 2 H2O = Ti(OH)4
+	log_k		-9.6452
+#	deltafH		-226.107	kcal/mol
+	-Vm		18.82
+#	Ref		RHF79
+
+S
+	S + H2O = 0.5 O2 + H+ + HS-
+	log_k		-45.0980
+	-delta_H	263.663		kJ/mol
+#	deltafH		0		kJ/mol
+	-analytic	-8.8928e1 -2.8454e-2 -1.1516e4 3.6747e1 -1.7966e2
+#	Range		0-300
+	-Vm		15.511 # thermo.com.V8.R6+.tdat
+#	Extrapol	Cp integration
+#	Ref		CWM89
+
+Saleeite
+	Mg(UO2)2(PO4)2 + 2 H+ = Mg+2 + 2 HPO4-2 + 2 UO2+2
+	log_k		-19.4575
+	-delta_H	-110.816	kJ/mol
+#	deltafH		-1189.61	kcal/mol
+	-analytic	-6.0028e1 -4.4391e-2 3.9168e3 1.6428e1 6.6533e1
+#	Range		0-200
+	-Vm		285.77 # Webmineral.com
+#	Extrapol	Constant H approx
+#	Ref		78lan
+
+Sanidine_high
+	KAlSi3O8 + 4 H+ = Al+3 + K+ + 2 H2O + 3 SiO2
+	log_k		0.9239
+	-delta_H	-35.0284	kJ/mol
+#	deltafH		-946.538	kcal/mol
+	-analytic	-3.4889 1.4495e-2 1.2856e4 -9.8978 -1.6572e6
+#	Range		0-350
+	-Vm		109.008
+#	Extrapol	supcrt92
+#	Ref		HDN+78
+
+Saponite-Fe-Ca
+	Ca.175Fe3Al.35Si3.65O10(OH)2 + 7.4 H+ = 0.175 Ca+2 + 0.35 Al+3 + 3 Fe+2 + 3.65 SiO2 + 4.7 H2O
+	log_k		20.3624
+	-analytic	5.992e1 -1.681e-1 0 0 0 1.174e-4
+#	Range		0-300
+	-Vm		143.506
+#	Extrapol	supcrt92
+#	Ref		Catalano13
+
+Saponite-Fe-Fe
+	Fe3.175Al.35Si3.65O10(OH)2 + 7.4 H+ = 0.35 Al+3 + 3.175 Fe+2 + 3.65 SiO2 + 4.7 H2O
+	log_k		18.9359
+	-analytic	5.762e1 -1.630e-1 0 0 0 1.099e-4
+#	Range		0-300
+	-Vm		142.672
+#	Extrapol	supcrt92
+#	Ref		Catalano13
+
+Saponite-Fe-K
+	K.35Fe3Al.35Si3.65O10(OH)2 + 7.4 H+ = 0.35 K+ + 0.35 Al+3 + 3 Fe+2 + 3.65 SiO2 + 4.7 H2O
+	log_k		18.7937
+	-analytic	5.427e1 -1.504e-1 0 0 0 1.037e-4
+#	Range		0-300
+	-Vm		147.639
+#	Extrapol	supcrt92
+#	Ref		Catalano13
+
+Saponite-Fe-Mg
+	Mg.175Fe3Al.35Si3.65O10(OH)2 + 7.4 H+ = 0.175 Mg+2 + 0.35 Al+3 + 3 Fe+2 + 3.65 SiO2 + 4.7 H2O
+	log_k		19.5290
+	-analytic	5.870e1 -1.665e-1 0 0 0 1.163e-4
+#	Range		0-300
+	-Vm		142.541
+#	Extrapol	supcrt92
+#	Ref		Catalano13
+
+Saponite-Fe-Na
+	Na.35Fe3Al.35Si3.65O10(OH)2 + 7.4 H+ = 0.35 Na+ + 0.35 Al+3 + 3 Fe+2 + 3.65 SiO2 + 4.7 H2O
+	log_k		19.7977
+	-analytic	5.733e1 -1.597e-1 0 0 0 1.117e-4
+#	Range		0-300
+	-Vm		144.947
+#	Extrapol	supcrt92
+#	Ref		Catalano13
+
+Saponite-Mg-Ca
+	Ca.175Mg3Al.35Si3.65O10(OH)2 + 7.4 H+ = 0.175 Ca+2 + 0.35 Al+3 + 3 Mg+2 + 3.65 SiO2 + 4.7 H2O
+	log_k		26.2900
+	-delta_H	-207.971	kJ/mol
+#	deltafH		-1436.51	kcal/mol
+	-analytic	8.088e1 -2.233e-1 0 0 0 1.655e-4
+#	Range		0-300
+	-Vm		141.250
+#	Extrapol	supcrt92, Cp integration
+#	Ref		Catalano13, 78wol match
+
+Saponite-Mg-Fe
+	Fe.175Mg3Al.35Si3.65O10(OH)2 + 7.4 H+ = 0.175 Fe+2 + 0.35 Al+3 + 3 Mg+2 + 3.65 SiO2 + 4.7 H2O
+	log_k		27.6789
+	-analytic	7.825e1 -2.180e-1 0 0 0 1.612e-4
+#	Range		0-300
+	-Vm		140.416
+#	Extrapol	supcrt92
+#	Ref		Catalano13
+
+Saponite-Mg-K
+	K.35Mg3Al.35Si3.65O10(OH)2 + 7.4 H+ = 0.35 Al+3 + 0.35 K+ + 3 Mg+2 + 3.65 SiO2 + 4.7 H2O
+	log_k		26.0075
+	-delta_H	-196.402	kJ/mol
+#	deltafH		-1437.74	kcal/mol
+	-analytic	7.522e1 -2.055e-1 0 0 0 1.517e-4
+#	Range		0-300
+	-Vm		145.383
+#	Extrapol	supcrt92, Cp integration
+#	Ref		Catalano13, 78wol differ by 1.7 log K at 0C, 0.7 log K at 300C
+
+Saponite-Mg-Mg
+	Mg3.175Al.35Si3.65O10(OH)2 + 7.4 H+ = 0.35 Al+3 + 3.175 Mg+2 + 3.65 SiO2 + 4.7 H2O
+	log_k		26.2523
+	-delta_H	-210.822	kJ/mol
+#	deltafH		-1432.79	kcal/mol
+	-analytic	7.965e1 -2.217e-1 0 0 0 1.644e-4
+#	Range		0-300
+	-Vm		140.285
+#	Extrapol	supcrt92, Cp integration
+#	Ref		Catalano13, 78wol differ by 2.2 log K at 0C, 0.6 log K at 300C
+
+Saponite-Mg-Na
+	Na.35Mg3Al.35Si3.65O10(OH)2 + 7.4 H+ = 0.35 Al+3 + 0.35 Na+ + 3 Mg+2 + 3.65 SiO2 + 4.7 H2O
+	log_k		26.3459
+	-delta_H	-201.401	kJ/mol
+#	deltafH		-1435.61	kcal/mol
+	-analytic	7.829e1 -2.148e-1 0 0 0 1.598e-4
+#	Range		0-300
+	-Vm		142.691
+#	Extrapol	supcrt92, Cp integration
+#	Ref		Catalano13, 78wol differ by 2.4 log K at 0C, 0.7 log K at 300C
+
+Sc
+	Sc + 3 H+ + 0.75 O2 = Sc+3 + 1.5 H2O
+	log_k		167.2700
+	-delta_H	-1033.87	kJ/mol
+#	deltafH 	0		kJ/mol
+	-analytic	-6.6922e1 -2.9150e-2 5.4559e4 2.4189e1 8.5137e2
+#	Range		0-300
+	-Vm		15.038 # thermo.com.V8.R6+.tdat
+#	Extrapol	Cp integration
+#	Ref		RHF79
+
+Scacchite
+	MnCl2 = Mn+2 + 2 Cl-
+	log_k		8.7785
+	-delta_H	-73.4546	kJ/mol
+#	deltafH		-481.302	kJ/mol
+	-analytic	-2.3476e2 -8.2437e-2 9.0088e3 9.6128e1 1.4064e2
+#	Range		0-300
+	-Vm		42.27 # Webmineral.com
+#	Extrapol	Cp integration
+#	Ref		WEP+82
+
+Schoepite
+	UO3:2H2O + 2 H+ = UO2+2 + 3 H2O
+	log_k		4.8333
+	-delta_H	-50.415		kJ/mol
+#	deltafH		-1826.1		kJ/mol
+	-analytic	1.3645e1 1.0884e-2 2.5412e3 -8.3167e0 3.9649e1
+#	Range		0-300
+	-Vm		66.08 # thermo.com.V8.R6+.tdat
+#	Extrapol	Cp integration
+#	Ref		92gre/fug
+
+Sepiolite
+	Mg4Si6O15(OH)2:6H2O + 8 H+ = 4 Mg+2 + 6 SiO2 + 11 H2O
+	log_k		30.4439
+	-delta_H	-157.339	kJ/mol
+#	deltafH		-2418		kcal/mol
+	-analytic	1.8690e1 4.7544e-2 2.6765e4 -2.5301e1 -2.6498e6
+#	Range		0-350
+	-Vm		285.6
+#	Extrapol	supcrt92
+#	Ref		HDN+78
+
+Si
+	Si + O2 = SiO2
+	log_k		148.9059
+	-delta_H	-865.565	kJ/mol
+#	deltafH		0		kJ/mol
+	-analytic	-5.7245e2 -7.6302e-2 8.3516e4 2.0045e2 -2.8494e6
+#	Range		0-300
+	-Vm		12.056 # thermo.com.V8.R6+.tdat
+#	Extrapol	Cp integration
+#	Ref		CWM89
+
+Sillimanite
+	Al2SiO5 + 6 H+ = SiO2 + 2 Al+3 + 3 H2O
+	log_k		16.3080
+	-delta_H	-238.442	kJ/mol
+#	deltafH		-615.099	kcal/mol
+	-analytic	-7.1610e1 -3.2196e-2 1.2493e4 2.2449e1 1.9496e2
+#	Range		0-350
+	-Vm		49.9
+#	Extrapol	supcrt92
+#	Ref		HDN+78
+
+SiO2(am)
+	SiO2 = SiO2
+        log_k		-2.7136
+	-delta_H	20.0539		kJ/mol
+#	deltafH		-214.568	kcal/mol
+	-analytic	1.2109 7.0767e-3 2.3634e3 -3.4449 -4.8591e5
+#	Range		0-325
+	-Vm		29
+#	Extrapol	supcrt92
+#	Ref		HDN+78
+
+Sm
+	Sm + 2 H+ + 0.5 O2 = H2O + Sm+2
+	log_k		133.1614
+	-delta_H	-783.944	kJ/mol
+#	deltafH 	0		kJ/mol
+	-analytic	-7.1599e1 -2.0083e-2 4.2693e4 2.7291e1 6.6621e2
+#	Range		0-300
+	-Vm		19.98 # thermo.com.V8.R6+.tdat
+#	Extrapol	Cp integration
+#	Ref		RHF79
+
+Smectite-high-Fe-Mg
+        Ca.025Na.1K.2Fe.5Fe.2Mg1.15Al1.25Si3.5H2O12 + 8 H+ = 0.025 Ca+2 + 0.1 Na+ + 0.2 Fe+3 + 0.2 K+ + 0.5 Fe+2 + 1.15 Mg+2 + 1.25 Al+3 + 3.5 SiO2 + 5 H2O 
+	log_k		17.4200
+	-delta_H	-199.841	kJ/mol
+#	deltafH		-1351.39	kcal/mol
+	-analytic	-9.6102 1.2551e-3 1.8157e4 -7.9862 -1.3005e6
+#	Range		0-300
+	-Vm		139.07 # thermo.com.V8.R6+.tdat
+#	Extrapol	Cp integration
+#	Ref		78wol
+
+Smectite-low-Fe-Mg
+        Ca.02Na.15K.2Fe.29Fe.16Mg.9Al1.25Si3.75H2O12 + 7 H+ = 0.02 Ca+2 + 0.15 Na+ + 0.16 Fe+3 + 0.2 K+ + 0.29 Fe+2 + 0.9 Mg+2 + 1.25 Al+3 + 3.75 SiO2 + 4.5 H2O 
+	log_k		11.0405
+	-delta_H	-144.774	kJ/mol
+#	deltafH		-1352.12	kcal/mol
+	-analytic	-1.7003e1 6.9848e-3 1.8359e4 -6.8896 -1.6637e6
+#	Range		0-300
+	-Vm		139.39 # thermo.com.V8.R6+.tdat
+#	Extrapol	Cp integration
+#	Ref		78wol
+
+Smithsonite
+	ZnCO3 + H+ = HCO3- + Zn+2
+	log_k		0.4633
+	-delta_H	-30.5348	kJ/mol
+#	deltafH		-194.26		kcal/mol
+	-analytic	-1.6452e2 -5.0231e-2 5.5925e3 6.5139e1 8.7314e1
+#	Range		0-350
+	-Vm		28.275
+#	Extrapol	supcrt92
+#	Ref		HDN+78
+
+Sphaerocobaltite
+	CoCO3 + H+ = Co+2 + HCO3-
+	log_k		-0.2331
+	-delta_H	-30.7064	kJ/mol
+#	deltafH		-171.459	kcal/mol
+	-analytic	-1.5709e2 -4.8957e-2 5.3158e3 6.2075e1 8.2995e1
+#	Range		0-300
+	-Vm		28.8 # thermo.com.V8.R6+.tdat
+#	Extrapol	Cp integration
+#	Ref		84sve
+
+Sphalerite
+	ZnS + H+ = HS- + Zn+2
+	log_k		-11.4400
+	-delta_H	35.5222		kJ/mol
+#	deltafH		-49		kcal/mol
+	-analytic	-1.5497e2 -4.8953e-2 1.7850e3 6.1472e1 2.7899e1
+#	Range		0-350
+	-Vm		23.83
+#	Extrapol	supcrt92
+#	Ref		HDN+78
+
+Spinel
+	Al2MgO4 + 8 H+ = Mg+2 + 2 Al+3 + 4 H2O
+	log_k		37.6295
+	-delta_H	-398.108	kJ/mol
+#	deltafH		-546.847	kcal/mol
+	-analytic	-3.3895e2 -8.3595e-2 2.9251e4 1.2260e2 4.5654e2
+#	Range		0-350
+	-Vm		39.71
+#	Extrapol	supcrt92
+#	Ref		HDN+78
+
+Spinel-Co
+	Co3O4 + 8 H+ = Co+2 + 2 Co+3 + 4 H2O
+	log_k		-6.4852
+	-delta_H	-126.415	kJ/mol
+#	deltafH		-891		kJ/mol
+	-analytic	-3.2239e2 -8.0782e-2 1.4635e4 1.1755e2 2.2846e2
+#	Range		0-300
+	-Vm		39.41 # gfw/density
+#	Extrapol	Cp integration
+#	Ref		WEP+82
+
+Spodumene
+	LiAlSi2O6 + 4 H+ = Al+3 + Li+ + 2 H2O + 2 SiO2
+	log_k		6.9972
+	-delta_H	-89.1817	kJ/mol
+#	deltafH		-3054.75	kJ/mol
+	-analytic	-9.8111 2.1191e-3 9.6920e3 -3.0484 -7.8822e5
+#	Range		0-300
+	-Vm		58.37 # thermo.com.V8.R6+.tdat
+#	Extrapol	Cp integration
+#	Ref		WEP+82
+
+Stilbite
+	Ca1.019Na.136K.006Al2.18Si6.82O18:7.33H2O + 8.72 H+ = 0.006 K+ + 0.136 Na+ + 1.019 Ca+2 + 2.18 Al+3 + 6.82 SiO2 + 11.69 H2O
+	log_k		1.0545
+	-delta_H	-83.0019	kJ/mol
+#	deltafH		-11005.7	kJ/mol
+	-analytic	-2.4483e1 3.0987e-2 2.8013e4 -1.5802e1 -3.4491e6
+#	Range		0-300
+	-Vm		333.50 # thermo.com.V8.R6+.tdat
+#	Extrapol	Cp integration
+#	Ref		90how/joh
+
+Strengite
+	FePO4:2H2O + H+ = Fe+3 + HPO4-2 + 2 H2O
+	log_k		-11.3429
+	-delta_H	-37.107		kJ/mol
+#	deltafH		-1876.23	kJ/mol
+	-analytic	-2.7752e2 -9.4014e-2 7.6862e3 1.0846e2 1.2002e2
+#	Range		0-300
+	-Vm		65.10 # Webmineral.com
+#	Extrapol	Cp integration
+#	Ref		RHF79
+
+Sylvite
+	KCl = Cl- + K+
+	log_k		0.8459
+	-delta_H	17.4347		kJ/mol
+#	deltafH		-104.37		kcal/mol
+	-analytic	-8.1204e1 -3.3074e-2 8.2819e2 3.6014e1 1.2947e1
+#	Range		0-350
+	-Vm		37.524
+#	Extrapol	supcrt92
+#	Ref		HDN+78
+
+Talc
+	Mg3Si4O10(OH)2 + 6 H+ = 3 Mg+2 + 4 H2O + 4 SiO2
+	log_k		21.1383
+	-delta_H	-148.737	kJ/mol
+#	deltafH		-1410.92	kcal/mol
+	-analytic	1.1164e1 2.4724e-2 1.9810e4 -1.7568e1 -1.8241e6
+#	Range		0-350
+	-Vm		136.25
+#	Extrapol	supcrt92
+#	Ref		HDN+78, Wilson+06 match
+
+Tarapacaite
+	K2CrO4 = CrO4-2 + 2 K+
+	log_k		-0.4037
+	-delta_H	17.8238		kJ/mol
+#	deltafH		-335.4		kcal/mol
+	-analytic	2.7953e1 -1.0863e-2 -2.7589e3 -6.4154e0 -4.6859e1
+#	Range		0-200
+	-Vm		70.87 # Webmineral.com
+#	Extrapol	Constant H approx
+#	Ref		76del/hal
+
+Tenorite
+	CuO + 2 H+ = Cu+2 + H2O
+	log_k		7.6560
+	-delta_H	-64.5047	kJ/mol
+#	deltafH		-37.2		kcal/mol
+	-analytic	-8.9899e1 -1.8886e-2 6.0346e3 3.3517e1 9.4191e1
+#	Range		0-350
+	-Vm		12.22
+#	Extrapol	supcrt92
+#	Ref		HDN+78
+
+Tephroite
+	Mn2SiO4 + 4 H+ = SiO2 + 2 H2O + 2 Mn+2
+	log_k		23.0781
+	-delta_H	-160.1		kJ/mol
+#	deltafH		-1730.47	kJ/mol
+	-analytic	-3.2440e1 -1.1023e-2 8.8910e3 1.1691e1 1.3875e2
+#	Range		0-300
+	-Vm		47.52 # Webmineral.com
+#	Extrapol	Cp integration
+#	Ref		WEP+82
+
+Th
+	Th + 4 H+ + O2 = Th+4 + 2 H2O
+	log_k		209.6028
+	-delta_H	-1328.56	kJ/mol
+#	deltafH		0		kJ/mol
+	-analytic	-2.8256e1 -1.1963e-2 6.8870e4 4.2068e0 1.0747e3
+#	Range		0-300
+	-Vm		19.83 # thermo.com.V8.R6+.tdat
+#	Extrapol	Cp integration
+#	Ref		CWM89
+
+Th(NO3)4:5H2O
+	Th(NO3)4:5H2O = Th+4 + 4 NO3- + 5 H2O
+	log_k		1.7789
+	-delta_H	-18.1066	kJ/mol
+#	deltafH		-3007.35	kJ/mol
+	-analytic	-1.2480e2 -2.0405e-2 5.1601e3 4.6613e1 8.7669e1
+#	Range		0-200
+	-Vm		203.62 # thermo.com.V8.R6+.tdat
+#	Extrapol	Constant H approx
+#	Ref		WEP+82
+
+Th(SO4)2
+	Th(SO4)2 = Th+4 + 2 SO4-2
+	log_k		-20.3006
+	-delta_H	-46.1064	kJ/mol
+#	deltafH		-2542.12	kJ/mol
+	-analytic	-8.4525 -3.5442e-2 0 0 -1.1540e5
+#	Range		0-200
+	-Vm		100.39 # thermo.com.V8.R6+.tdat
+#	Extrapol	Constant H approx
+#	Ref		WEP+82
+
+Th2S3
+	Th2S3 + 5 H+ + 0.5 O2 = H2O + 2 Th+4 + 3 HS-
+	log_k		95.2290
+	-delta_H	-783.243	kJ/mol
+#	deltafH		-1082.89	kJ/mol
+	-analytic	-3.2969e2 -1.1090e-1 4.6877e4 1.2152e2 7.3157e2
+#	Range		0-300
+	-Vm		71.19 # thermo.com.V8.R6+.tdat
+#	Extrapol	Cp integration
+#	Ref		WEP+82
+
+Th7S12
+	Th7S12 + 16 H+ + O2 = 2 H2O + 7 Th+4 + 12 HS-
+	log_k		204.0740
+	-delta_H	-1999.4		kJ/mol
+#	deltafH		-4136.58	kJ/mol
+	-analytic	-2.1309e2 -1.4149e-1 9.8550e4 5.2042e1 1.6736e3
+#	Range		0-200
+	-Vm		248.02 # thermo.com.V8.R6+.tdat
+#	Extrapol	Constant H approx
+#	Ref		WEP+82
+
+ThCl4
+	ThCl4 = Th+4 + 4 Cl-
+	log_k		23.8491
+	-delta_H	-251.094	kJ/mol
+#	deltafH		-283.519	kcal/mol
+	-analytic	-5.9340 -4.1640e-2 9.8623e3 3.6804 1.6748e2
+#	Range		0-200
+	-Vm		81.45 # thermo.com.V8.R6+.tdat
+#	Extrapol	Constant H approx
+#	Ref		80lan/her
+
+ThS2
+	ThS2 + 2 H+ = Th+4 + 2 HS-
+	log_k		10.7872
+	-delta_H	-175.369	kJ/mol
+#	deltafH		-625.867	kJ/mol
+	-analytic	-3.7691e1 -2.3714e-2 8.4673e3 1.0970e1 1.4380e2
+#	Range		0-200
+	-Vm		40.57 # thermo.com.V8.R6+.tdat
+#	Extrapol	Constant H approx
+#	Ref		WEP+82
+
+Thenardite
+	Na2SO4 = SO4-2 + 2 Na+
+	log_k		-0.3091
+	-delta_H	-2.33394	kJ/mol
+#	deltafH		-1387.87	kJ/mol
+	-analytic	-2.1202e2 -7.1613e-2 5.1083e3 8.7244e1 7.9773e1
+#	Range		0-300
+	-Vm		53.33 # Marion+05
+#	Extrapol	Cp integration
+#	Ref		RHF79
+
+Thermonatrite
+	Na2CO3:H2O + H+ = H2O + HCO3- + 2 Na+
+	log_k		10.9623
+	-delta_H	-27.5869	kJ/mol
+#	deltafH		-1428.78	kJ/mol
+	-analytic	-1.4030e2 -3.5263e-2 5.7840e3 5.7528e1 9.0295e1
+#	Range		0-300
+	-Vm		54.92 # thermo.com.V8.R6+.tdat
+#	Extrapol	Cp integration
+#	Ref		WEP+82
+
+Thorianite
+	ThO2 + 4 H+ = Th+4 + 2 H2O
+	log_k		1.8624
+	-delta_H	-114.296	kJ/mol
+#	deltafH		-1226.4		kJ/mol
+	-analytic	-1.4249e1 -2.4645e-3 4.3110e3 -1.6605e-2 2.1598e5
+#	Range		0-300
+	-Vm		26.373 # thermo.com.V8.R6+.tdat
+#	Extrapol	Cp integration
+#	Ref		CWM89
+
+Ti
+	Ti + 2 H2O + O2 = Ti(OH)4
+	log_k		149.2978
+#	deltafH		0		kJ/mol
+	-Vm		10.631 # thermo.com.V8.R6+.tdat
+#	Ref		CWM89
+
+Ti2O3
+	Ti2O3 + 4 H2O + 0.5 O2 = 2 Ti(OH)4
+	log_k		42.9866
+#	deltafH		-1520.78	kJ/mol
+	-Vm		32.02 # gfw/density
+#	Ref		WEP+82
+
+Ti3O5
+	Ti3O5 + 6 H2O + 0.5 O2 = 3 Ti(OH)4
+	log_k		34.6557
+#	deltafH		-2459.24	kJ/mol
+	-Vm		48.93 # gfw/density
+#	Ref		WEP+82
+
+TiB2
+	TiB2 + 5 H2O + 2.5 O2 = Ti(OH)4 + 2 B(OH)3
+	log_k		312.4194
+#	deltafH		-323.883	kJ/mol
+	-Vm		15.37 # gfw/density
+#	Ref		WEP+82
+
+TiC
+	TiC + 3 H2O + 2 O2 = H+ + HCO3- + Ti(OH)4
+	log_k		181.8139
+#	deltafH		-184.346	kJ/mol
+	-Vm		12.15 # gfw/density
+#	Ref		WEP+82
+
+TiCl2
+	TiCl2 + 3 H2O + 0.5 O2 = Ti(OH)4 + 2 Cl- + 2 H+
+	log_k		70.9386
+#	deltafH		-514.012	kJ/mol
+	-Vm		37.95 # gfw/density
+#	Ref		WEP+82
+
+TiCl3
+	TiCl3 + 3.5 H2O + 0.25 O2 = Ti(OH)4 + 3 Cl- + 3 H+
+	log_k		39.3099
+#	deltafH		-720.775	kJ/mol
+	-Vm		58.42 # gfw/density
+#	Ref		WEP+82
+
+TiN
+	TiN + 3.5 H2O + 0.25 O2 = NH3 + Ti(OH)4
+	log_k		35.2344
+#	deltafH		-338.304	kJ/mol
+	-Vm		11.46 # gfw/density
+#	Ref		WEP+82
+
+Titanite
+	CaTiSiO5 + 2 H+ + H2O = Ca+2 + SiO2 + Ti(OH)4
+	log_k		719.5839
+#	deltafH		0		kcal/mol
+	-Vm		55.65
+#	Ref		RHF79
+
+Tobermorite-11A
+	Ca5Si6H11O22.5 + 10 H+ = 5 Ca+2 + 6 SiO2 + 10.5 H2O
+	log_k		65.6121
+	-delta_H	-286.861	kJ/mol
+#	deltafH		-2556.42	kcal/mol
+	-analytic	7.9123e1 3.9150e-2 2.9429e4 -3.9191e1 -2.4122e6
+#	Range		0-300
+	-Vm		286.81 # thermo.com.V8.R6+.tdat
+#	Extrapol	Cp integration
+#	Ref		82sar/bar
+
+Tremolite
+	Ca2Mg5Si8O22(OH)2 + 14 H+ = 2 Ca+2 + 5 Mg+2 + 8 H2O + 8 SiO2
+	log_k		61.2367
+	-delta_H	-406.404	kJ/mol
+#	deltafH		-2944.04	kcal/mol
+	-analytic	8.5291e1 4.6337e-2 3.9465e4 -5.4414e1 -3.1913e6
+#	Range		0-350
+	-Vm		272.92
+#	Extrapol	supcrt92
+#	Ref		HDN+78
+
+Trevorite
+	NiFe2O4 + 8 H+ = Ni+2 + 2 Fe+3 + 4 H2O
+	log_k		9.7876
+	-delta_H	-215.338	kJ/mol
+#	deltafH		-1081.15	kJ/mol
+	-analytic	-1.4322e2 -2.9429e-2 1.4518e4 4.5698e1 2.4658e2
+#	Range		0-200
+	-Vm		44.89 # Webmineral.com
+#	Extrapol	Constant H approx
+#	Ref		RHF79
+
+Tridymite
+	SiO2 = SiO2
+	log_k		-3.8278
+	-delta_H	31.3664		kJ/mol
+#	deltafH		-909.065	kJ/mol
+	-analytic	3.1594e2 6.9315e-2 -1.1358e4 -1.2219e2 -1.9299e2
+#	Range		0-200
+	-Vm		26.12 # Webmineral.com
+#	Extrapol	Constant H approx
+#	Ref		WEP+82
+
+Troilite
+	FeS + H+ = Fe+2 + HS-
+	log_k		-3.8184
+	-delta_H	-7.3296		kJ/mol
+#	deltafH		-101.036	kJ/mol
+	-analytic	-1.6146e2 -5.3170e-2 4.0461e3 6.4620e1 6.3183e1
+#	Range		0-300
+	-Vm		19.07 # Webmineral.com
+#	Extrapol	Cp integration
+#	Ref		RHF79
+
+U
+	U + 2 H+ + 1.5 O2 = H2O + UO2+2
+	log_k		212.7800
+	-delta_H	-1286.64	kJ/mol
+#	deltafH		0		kJ/mol
+	-analytic	-2.4912e2 -4.7104e-2 8.1115e4 8.7008e1 -1.0158e6
+#	Range		0-300
+	-Vm		12.49 # Webelements.com
+#	Extrapol	Cp integration
+#	Ref		CWM89
+
+U2O2Cl5
+	U2O2Cl5 = U+4 + UO2+ + 5 Cl-
+	log_k		19.2752
+	-delta_H	-254.325	kJ/mol
+#	deltafH		-2197.4		kJ/mol
+	-analytic	-4.3945e2 -1.6239e-1 2.1694e4 1.7551e2 3.3865e2
+#	Range		0-300
+	-Vm		142.48 # gfw/density
+#	Extrapol	Cp integration
+#	Ref		92gre/fug
+
+U3S5
+	U3S5 + 5 H+ = U+4 + 2 U+3 + 5 HS-
+	log_k		-0.3680
+	-delta_H	-218.942	kJ/mol
+#	deltafH		-1431		kJ/mol
+	-analytic	-1.1011e2 -6.7959e-2 1.0369e4 3.8481e1 1.7611e2
+#	Range		0-200
+	-Vm		106.12 # gfw/density
+#	Extrapol	Constant H approx
+#	Ref		92gre/fug
+
+UC
+	UC + 2 H+ + 1.75 O2 = 0.5 H2O + HCO3- + U+3
+	log_k		194.8241
+	-delta_H	-1202.82	kJ/mol
+#	deltafH		-97.9		kJ/mol
+	-analytic	-4.6329e1 -4.4600e-2 6.1417e4 1.9566e1 9.5836e2
+#	Range		0-300
+	-Vm		18.34 # gfw/density
+#	Extrapol	Cp integration
+#	Ref		92gre/fug
+
+UCl3
+	UCl3 = U+3 + 3 Cl-
+	log_k		13.0062
+	-delta_H	-126.639	kJ/mol
+#	deltafH		-863.7		kJ/mol
+	-analytic	-2.6388e2 -1.0241e-1 1.1629e4 1.0846e2 1.8155e2
+#	Range		0-300
+	-Vm		62.62 # gfw/density
+#	Extrapol	Cp integration
+#	Ref		92gre/fug
+
+UCl4
+	UCl4 = U+4 + 4 Cl-
+	log_k		21.9769
+	-delta_H	-240.719	kJ/mol
+#	deltafH		-1018.8		kJ/mol
+	-analytic	-3.6881e2 -1.3618e-1 1.9685e4 1.4763e2 3.0727e2
+#	Range		0-300
+	-Vm		78.00 # gfw/density
+#	Extrapol	Cp integration
+#	Ref		92gre/fug
+
+UCl6
+	UCl6 + 2 H2O = UO2+2 + 4 H+ + 6 Cl-
+	log_k		57.5888
+	-delta_H	-383.301	kJ/mol
+#	deltafH		-1066.5		kJ/mol
+	-analytic	-4.5589e2 -1.9203e-1 2.8029e4 1.9262e2 4.3750e2
+#	Range		0-300
+	-Vm		125.21 # gfw/density
+#	Extrapol	Cp integration
+#	Ref		92gre/fug
+
+UH3(beta)
+	UH3 + 3 H+ + 1.5 O2 = U+3 + 3 H2O
+	log_k		199.7683
+	-delta_H	-1201.43	kJ/mol
+#	deltafH		-126.98		kJ/mol
+	-analytic	5.2870e1 4.2151e-3 6.0167e4 -2.2701e1 1.0217e3
+#	Range		0-200
+	-Vm		22.01 # gfw/density
+#	Extrapol	Constant H approx
+#	Ref		92gre/fug
+
+UN
+	UN + 3 H+ = NH3 + U+3
+	log_k		41.7130
+	-delta_H	-280.437	kJ/mol
+#	deltafH		-290		kJ/mol
+	-analytic	-1.6393e2 -1.1679e-3 2.8845e3 6.5637e1 3.0122e6
+#	Range		0-300
+	-Vm		45.85 # gfw/density
+#	Extrapol	Cp integration
+#	Ref		92gre/fug
+
+UO2(NO3)2
+	UO2(NO3)2 = UO2+2 + 2 NO3-
+	log_k		11.9598
+	-delta_H	-81.6219	kJ/mol
+#	deltafH		-1351		kJ/mol
+	-analytic	-1.2216e1 -1.1261e-2 3.9895e3 5.7166 6.7751e1
+#	Range		0-200
+	-Vm		140.23 # gfw/density
+#	Extrapol	Constant H approx
+#	Ref		92gre/fug
+
+UO2(NO3)2:6H2O
+	UO2(NO3)2:6H2O = UO2+2 + 2 NO3- + 6 H2O
+	log_k		2.3189
+	-delta_H	19.8482		kJ/mol
+#	deltafH		-3167.5		kJ/mol
+	-analytic	-1.4019e2 -4.3682e-2 2.7842e3 5.9070e1 4.3486e1
+#	Range		0-300
+	-Vm		178.88 # thermo.com.V8.R6+.tdat
+#	Extrapol	Cp integration
+#	Ref		92gre/fug
+
+UO2(OH)2(beta)
+	UO2(OH)2 + 2 H+ = UO2+2 + 2 H2O
+	log_k		4.9457
+	-delta_H	-56.8767	kJ/mol
+#	deltafH		-1533.8		kJ/mol
+	-analytic	-1.7478e1 -1.6806e-3 3.4226e3 4.6260 5.3412e1
+#	Range		0-300
+	-Vm		51.31 # thermo.com.V8.R6+.tdat
+#	Extrapol	Cp integration
+#	Ref		92gre/fug
+
+UO2SO4
+	UO2SO4 = SO4-2 + UO2+2
+	log_k		1.9681
+	-delta_H	-83.4616	kJ/mol
+#	deltafH		-1845.14	kJ/mol
+	-analytic	-1.5677e2 -6.5310e-2 6.7411e3 6.2867e1 1.0523e2
+#	Range		0-300
+	-Vm		111.61 # gfw/density
+#	Extrapol	Cp integration
+#	Ref		92gre/fug
+
+UO2SO4:3H2O
+	UO2SO4:3H2O = SO4-2 + UO2+2 + 3 H2O
+	log_k		-1.4028
+	-delta_H	-34.6176	kJ/mol
+#	deltafH		-2751.5		kJ/mol
+	-analytic	-5.0134e1 -1.0321e-2 3.0505e3 1.6799e1 5.1818e1
+#	Range		0-200
+	-Vm		108.34 # thermo.com.V8.R6+.tdat
+#	Extrapol	Constant H approx
+#	Ref		92gre/fug
+
+UO3(beta)
+	UO3 + 2 H+ = H2O + UO2+2
+	log_k		8.3095
+	-delta_H	-84.5383	kJ/mol
+#	deltafH		-1220.3		kJ/mol
+	-analytic	-1.2298e1 -1.7800e-3 4.5621e3 2.3593 7.1191e1
+#	Range		0-300
+	-Vm		34.46 # thermo.com.V8.R6+.tdat
+#	Extrapol	Constant H approx
+#	Ref		92gre/fug
+
+Uraninite
+	UO2 + 4 H+ = U+4 + 2 H2O
+	log_k		-4.8372
+	-delta_H	-77.8767	kJ/mol
+#	deltafH		-1085		kJ/mol
+	-analytic	-7.5776e1 -1.0558e-2 5.9677e3 2.1853e1 9.3142e1
+#	Range		0-325
+	-Vm		24.638
+#	Extrapol	Cp integration
+#	Ref		CWM89, SSB97 match
+
+Vaesite
+	NiS2 + H2O = 0.25 H+ + 0.25 SO4-2 + Ni+2 + 1.75 HS-
+	log_k		-26.7622
+	-delta_H	110.443		kJ/mol
+#	deltafH		-32.067		kcal/mol
+	-analytic	1.6172e1 -2.2673e-2 -8.2514e3 -3.4392 -1.4013e2
+#	Range		0-200
+	-Vm		27.697 # thermo.com.V8.R6+.tdat
+#	Extrapol	Constant H approx
+#	Ref		78vau/cra
+
+Wollastonite
+	CaSiO3 + 2 H+ = Ca+2 + H2O + SiO2
+	log_k		13.7605
+	-delta_H	-76.5756	kJ/mol
+#	deltafH		-389.59		kcal/mol
+	-analytic	3.0931e1 6.7466e-3 5.1749e3 -1.3209e1 -3.4579e5
+#	Range		0-350
+	-Vm		39.93
+#	Extrapol	supcrt92
+#	Ref		HDN+78
+
+Wurtzite
+	ZnS + H+ = HS- + Zn+2
+	log_k		-9.1406
+	-delta_H	22.3426		kJ/mol
+#	deltafH		-45.85		kcal/mol
+	-analytic	-1.5446e2 -4.8874e-2 2.4551e3 6.1278e1 3.8355e1
+#	Range		0-350
+	-Vm		23.846
+#	Extrapol	supcrt92
+#	Ref		HDN+78
+
+Wustite
+	Fe.947O + 2 H+ = 0.106 Fe+3 + 0.841 Fe+2 + H2O
+	log_k		12.4113
+	-delta_H	-102.417	kJ/mol
+#	deltafH		-266.265	kJ/mol
+	-analytic	-7.6919e1 -1.8433e-2 7.3823e3 2.8312e1 1.1522e2
+#	Range		0-300
+	-Vm		12.04 # thermo.com.V8.R6+.tdat
+#	Extrapol	Cp integration
+#	Ref		WEP+82
+
+Xonotlite
+	Ca6Si6O17(OH)2 + 12 H+ = 6 Ca+2 + 6 SiO2 + 7 H2O
+	log_k		91.8267
+	-delta_H	-495.457	kJ/mol
+#	deltafH		-2397.25	kcal/mol
+	-analytic	1.6080e3 3.7309e-1 -2.2548e4 -6.2716e2 -3.8346e2
+#	Range		0-200
+	-Vm		264.81 # thermo.com.V8.R6+.tdat
+#	Extrapol	Constant H approx
+#	Ref		82sar/bar
+
+Zincite
+	ZnO + 2 H+ = H2O + Zn+2
+	log_k		11.2087
+	-delta_H	-88.7638	kJ/mol
+#	deltafH		-350.46		kJ/mol
+	-analytic	-8.6681e1 -1.9324e-2 7.1034e3 3.2256e1 1.1087e2
+#	Range		0-350
+	-Vm		14.338
+#	Extrapol	supcrt92, Cp integration
+#	Ref		SSW+97, CWM89 match
+
+Zn
+	Zn + 2 H+ + 0.5 O2 = H2O + Zn+2
+	log_k		68.8035
+	-delta_H	-433.157	kJ/mol
+#	deltafH		0		kJ/mol
+	-analytic	-6.4131e1 -2.0009e-2 2.3921e4 2.3702e1 3.7329e2
+#	Range		0-300
+	-Vm		9.162 # thermo.com.V8.R6+.tdat
+#	Extrapol	Cp integration
+#	Ref		CWM89
+
+Zn(NO3)2:6H2O
+	Zn(NO3)2:6H2O = Zn+2 + 2 NO3- + 6 H2O
+	log_k		3.4102
+	-delta_H	24.7577		kJ/mol
+#	deltafH		-2306.8		kJ/mol
+	-analytic	-1.7152e2 -1.6875e-2 5.6291e3 6.5094e1 9.5649e1
+#	Range		0-200
+	-Vm		144.06 # gfw/density
+#	Extrapol	Constant H approx
+#	Ref		WEP+82
+
+Zn(OH)2(beta)
+	Zn(OH)2 + 2 H+ = Zn+2 + 2 H2O
+	log_k		11.9341
+	-delta_H	-83.2111	kJ/mol
+#	deltafH		-641.851	kJ/mol
+	-analytic	-7.7810e1 -7.8548e-3 7.1994e3 2.7455e1 1.2228e2
+#	Range		0-200
+	-Vm		32.60 # gfw/density
+#	Extrapol	Constant H approx
+#	Ref		WEP+82
+
+Zn(OH)2(epsilon)
+	Zn(OH)2 + 2 H+ = Zn+2 + 2 H2O
+	log_k		11.6625
+	-delta_H	-81.7811	kJ/mol
+#	deltafH		-643.281	kJ/mol
+	-analytic	-7.7938e1 -7.8767e-3 7.1282e3 2.7496e1 1.2107e2
+#	Range		0-200
+	-Vm		32.60 # gfw/density
+#	Extrapol	Constant H approx
+#	Ref		WEP+82
+
+Zn2SiO4
+	Zn2SiO4 + 4 H+ = SiO2 + 2 H2O + 2 Zn+2
+	log_k		13.8695
+	-delta_H	-119.399	kJ/mol
+#	deltafH		-1636.75	kJ/mol
+	-analytic	2.0970e2 5.3663e-2 -1.2724e2 -8.5445e1 -2.2336
+#	Range		0-200
+	-Vm		55.03 # Webmineral.com
+#	Extrapol	Constant H approx
+#	Ref		WEP+82
+
+ZnCl2
+	ZnCl2 = Zn+2 + 2 Cl-
+	log_k		7.0880
+	-delta_H	-72.4548	kJ/mol
+#	deltafH		-415.09		kJ/mol
+	-analytic	-1.6157e1 -2.5405e-2 2.6505e3 8.8584 4.5015e1
+#	Range		0-200
+	-Vm		46.84 # gfw/density
+#	Extrapol	Constant H approx
+#	Ref		WEP+82
+
+ZnCr2O4
+	ZnCr2O4 + 8 H+ = Zn+2 + 2 Cr+3 + 4 H2O
+	log_k		7.9161
+	-delta_H	-221.953	kJ/mol
+#	deltafH		-370.88		kcal/mol
+	-analytic	-1.7603e2 -1.0217e-2 1.7414e4 5.1966e1 2.9577e2
+#	Range		0-200
+	-Vm		44.03 # thermo.com.V8.R6+.tdat
+#	Extrapol	Constant H approx
+#	Ref		76del/hal
+
+ZnSO4
+	ZnSO4 = SO4-2 + Zn+2
+	log_k		3.5452
+	-delta_H	-80.132		kJ/mol
+#	deltafH		-982.855	kJ/mol
+	-analytic	6.9905 -1.8046e-2 2.2566e3 -2.2819 3.8318e1
+#	Range		0-200
+	-Vm		45.61 # gfw/density
+#	Extrapol	Constant H approx
+#	Ref		WEP+82
+
+ZnSO4:6H2O
+	ZnSO4:6H2O = SO4-2 + Zn+2 + 6 H2O
+	log_k		-1.6846
+	-delta_H	-0.412008	kJ/mol
+#	deltafH		-2777.61	kJ/mol
+	-analytic	-1.4506e2 -1.8736e-2 5.2179e3 5.3121e1 8.8657e1
+#	Range		0-200
+	-Vm		130.08 # gfw/density
+#	Extrapol	Constant H approx
+#	Ref		WEP+82
+
+Zoisite
+	Ca2Al3(SiO4)3OH + 13 H+ = 2 Ca+2 + 3 Al+3 + 3 SiO2 + 7 H2O
+	log_k		43.3017
+	-delta_H	-458.131	kJ/mol
+#	deltafH		-1643.69	kcal/mol
+	-analytic	2.5321 -3.5886e-2 1.9902e4 -6.2443 3.1055e2
+#	Range		0-350
+	-Vm		135.9
+#	Extrapol	supcrt92
+#	Ref		HDN+78 differ by 2.5 log K at 0C, 0.6 log K at 350C
+
+#---------------------------
+# carbfix.dat additions and changes
+#---------------------------
+
+Ankerite
+	CaFe(CO3)2 = Ca+2 + Fe+2 + 2 CO3-2
+	log_k		-20.8732 # HP11 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16
+    -analytic	6743.140988642074 2.3089611210263445 -252723.63251182728 -2681.493160205648 9.661065201605685e6 -0.0008807525923414785 # HP11 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16
+	-Vm			66.060 # HP11
+
+Dolomite
+	CaMg(CO3)2 = Ca+2 + Mg+2 + 2 CO3-2
+	log_k		-17.5755 # carbfix.dat
+	-analytic	29.3854 -0.08464 -6474.23 0 0 0 # carbfix.dat
+	-Vm			64.365 # core10.dat
+
+Siderite #M 115.856
+	FeCO3 = Fe+2 + CO3-2
+	log_k		-11.0441 # carbfix.dat
+	-analytic	349.4317054926304 0.03628114046578195 -13573.811090861998 -131.65143185871804 0 0 # carbfix.dat
+	-Vm			29.378 # core10.dat
+
+Vaterite
+	CaCO3 = Ca+2 + CO3-2
+	log_k		-7.913 # PB82
+	-analytic	-172.1295 -0.077993 3074.688 71.595 # PB82
+	-Vm			37.628 # Webmineral
+
+Chamosite
+	Fe5Al2Si3O10(OH)8 + 16 H+ = 3 SiO2 + 2 Al+3 + 5 Fe+2 + 12 H2O
+	log_k		51.0989 # Wilson+06 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16
+	-analytic	-2261.8191086219654 -0.05624157931775312 177907.89284663578 751.8600225754568 -1.0016051707895715e7 -0.00016619114943726155 # Wilson+06 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16
+	-Vm		213.42 # Wilson+06
+
+Ferroactinolite
+	Ca2Fe5Si8O24H2 + 14 H+ = 8 H2O + 2 Ca++ + 5 Fe++ + 8 SiO2
+	log_k		53.8577 # HP11 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16
+	-analytic	-6166.998542330102 -1.037219798091501 365861.8176639852 2233.6116457595454 -2.0884200268246245e7 0.00012380655710718727 # HP11 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16
+	-Vm			284.20 # HP11
+
+Analcime
+	Na0.96Al0.96Si2.04O6:1H2O + 3.84 H+ = 0.96 Al+3 + 2.04 SiO2 + 0.96 Na+ + 2.92 H2O
+	log_k		6.46778 # Neu00 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16
+	-analytic	-1607.397164637225 -0.20244882417823173 100724.95781836317 567.7196058320366 -6.033769323248515e6 -5.813879879598253e-6 # Neu00 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16
+	-Vm			97.43 # Neu00
+
+Chabazite-Ca
+	CaAl2Si4O12:6H2O + 8 H+ = 2 Al+3 + Ca+2 + 4 SiO2 + 10 H2O
+	log_k		14.7771 # Neu00 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16
+	-analytic	-3008.8025156663593 -0.3755910460310381 188997.49544842725 1062.7947084349842 -1.1188005391588064e7 -0.00002583123991650134 # Neu00 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16
+	-Vm			247.45 # Neu00
+
+Chabazite-Na
+	Na2Al2Si4O12:6H2O + 8 H+ = 2 Al+3 + 2 Na+ + 4 SiO2 + 10 H2O
+	log_k		16.9077 # Neu00 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16
+	-analytic	-3186.8278093507747 -0.418380143168157 196138.93487499916 1132.2901846509246 -1.157949755113691e7 -0.000010048464434853268 # Neu00 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16
+	-Vm			247.45 # Neu00
+
+Clinoptilolite-Ca
+	Ca1.5Al3Si15O36:12H2O + 12 H+ = 3 Al+3 + 1.5 Ca+2 + 15 SiO2 + 18 H2O
+	log_k		-6.46186 # Neu00 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16
+	-analytic	-9671.715446207168 -1.2994995558734899 586051.6056233725 3435.4387233980556 -3.6938991496076465e7 0.000020765835897886403 # Neu00 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16
+	-Vm			628.14 # Neu00
+
+Clinoptilolite-Na
+	Na3Al3Si15O36:10H2O + 12 H+ = 3 Al+3 + 3 Na+ + 15 SiO2 + 16 H2O
+	log_k		-9.10501 # Neu00 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16
+	-analytic	-9935.986589349232 -1.3651421045919674 595717.5272789554 3537.941435564227 -3.7574827008609205e7 0.00004659640445273473 # Neu00 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16
+	-Vm			628.14 # Neu00
+
+Heulandite-Ca 
+	CaAl2Si7O18:6H2O + 8 H+ = 2 Al+3 + Ca+2 + 7 SiO2 + 10 H2O
+	log_k		3.436 # Neu00 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16
+	-analytic	-4716.20373811867 -0.6097204104617631 290361.2230601926 1669.4918855360143 -1.8033731828280084e7 -7.066268784616783e-6 # Neu00 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16
+	-Vm			319.27 # Neu00
+
+Heulandite-Na
+	Na2Al2Si7O18:5H2O + 8 H+ = 2 Al+3 + 2 Na+ + 7 SiO2 + 9 H2O
+	log_k		6.5703 # Neu00 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16
+	-analytic	-4893.663438946976 -0.6527198597381667 298513.6715970333 1737.9764230580004 -1.846214573574453e7 9.017353510490205e-6 # Neu00 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16
+	-Vm			314.27 # Neu00
+
+Laumontite 
+	CaAl2Si4O12:4.5H2O + 8 H+ = 2 Al+3 + 4 SiO2 + 1 Ca+2 + 8.5 H2O
+	log_k		14.7774 # Neu00 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16
+	-analytic	-2953.1864248185643 -0.3460678860757567 189179.5402824526 1037.3497867115404 -1.133807260140713e7 -0.000030091905800782725 # Neu00 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16
+	-Vm			209.68 # Neu00
+
+Leonhardite 
+	CaAl2Si4O12:3.5H2O + 8 H+ = 2 Al+3 + 4 SiO2 + 1 Ca+2 + 7.5 H2O
+	log_k		14.8743 # Neu00 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16
+	-analytic	-2952.1293972721705 -0.34742048679718 189640.4641323959 1036.5589592559031 -1.1353314773495251e7 -0.00002980389895752243 # Neu00 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16
+	-Vm			204.6 # Neu00
+
+Mesolite 
+	Ca0.667Na0.666Al2Si3O10:2.667H2O + 8 H+ = 2 Al+3 + 0.667 Ca+2 + 3 SiO2 + 0.666Na+ + 6.667 H2O
+	log_k		17.4218 # Neu00 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16
+	-analytic	-2514.705149002807 -0.29384113565312087 161655.70641411358 883.4921843216846 -9.406741691291668e6 -0.00003131384483046101 # Neu00 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16
+	-Vm			171.60 # Neu00
+
+Mordenite-Ca
+	Ca0.5AlSi5O12:4H2O + 4 H+ = 1 Al+3 + 0.5 Ca+2 + 5 SiO2 + 6 H2O
+	log_k		-7.0717 # Neu00 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16
+	-analytic	-3209.8424385413937 -0.42341047224966527 194516.0226403748 1137.819893904924 -1.2397691837671977e7 6.8216657981027104e-6 # Neu00 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16
+	-Vm			208.74 # Neu00
+
+Mordenite-Na
+	NaAlSi5O12:3H2O + 4 H+ = 1 Al+3 + 1 Na+ + 5 SiO2 + 5 H2O
+	log_k		-1.64368 # Neu00 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16
+	-analytic	-3304.0194429277494 -0.44813101451196 199814.8259786772 1174.547352199426 -1.2617592209620891e7 0.00001579003538196579 # Neu00 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16
+	-Vm			208.74 # Neu00
+
+Natrolite
+	Na2Al2Si3O10:2H2O + 8 H+ = 2 Al+3 + 3 SiO2 + 2 Na+ + 6 H2O
+	log_k		19.1579 # Neu00 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16
+	-analytic	-2597.197018319145 -0.31602003400891093 165224.20445157515 915.9259126075954 -9.615658410718244e6 -0.000020437594207700833 # Neu00 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16
+	-Vm			169.22 # Neu00
+
+Scolecite
+	CaAl2Si3O10:3H2O + 8 H+ = 2 Al+3 + Ca+2 + 3 SiO2 + 7 H2O
+	log_k		16.5484 # Neu00 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16
+	-analytic	-2472.9848254242747 -0.282577973571597 159852.11641836836 867.0866007988283 -9.301702517122421e6 -0.00003682208544087395 # Neu00 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16
+	-Vm			172.29 # Neu00
+
+Stilbite-Ca
+	CaAl2Si7O18:7H2O + 8 H+ = 2 Al+3 + Ca+2 + 7 SiO2 + 11 H2O
+	log_k		3.25107 # Neu00 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16
+	-analytic	-4700.580605084462 -0.6041316785312421 289527.09790938033 1663.141867840657 -1.795058537490787e7 -5.933631409739997e-6 # Neu00 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16
+	-Vm			333.48 # Neu00
+
+Thomsonite
+	Ca2NaAl5Si5O20:6H2O + 20 H+ = 5 Al+3 + 2 Ca+2 + 5 SiO2 + Na+ + 16 H2O
+	log_k		53.2914 # Neu00 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16
+	-analytic	-4574.622243877597 -0.4696926814639755 308149.84600719286 1591.2127911035302 -1.7223826926743384e7 -0.00010328397531931611 # Neu00 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16
+	-Vm			338.10 # Neu00
+
+Wairakite
+	CaAl2Si4O12:2H2O + 8 H+ = 2 Al+3 + 4 SiO2 + 1 Ca+2 + 6 H2O
+	log_k		18.7266 # Neu00 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16
+	-analytic	-3019.9452775460704 -0.35597487369231395 196047.2234609314 1059.0051267650902 -1.159849076955757e7 -0.000030402580312874294 # Neu00 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16
+	-Vm			190.35 # Neu00
+
+Yugawaralite
+	CaAl2Si6O16:4H2O + 8 H+ = 2 Al+3 + 6 SiO2 + 1 Ca+2 + 8 H2O
+	log_k		7.98228 # Neu00 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16
+	-analytic	-4107.23434950416 -0.5135363017836825 257073.67049534645 1449.0996243850718 -1.5841096694718203e7 -0.000015762141005939227 # Neu00 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16
+	-Vm			265.79 # Neu00
+
+#----------
+# 15 gases
+#----------
+
+C2H4(g)
+	C2H4 = C2H4
+	log_k		-2.323631
+	-delta_H	-3.930		kcal/mol
+	-analytic	-14.5616 0.0176 2192.2 0 0 -3.8657e-6
+#	Range		0-350
+	-T_c		283 # K
+	-P_c		50.53
+	-Omega		0.085 # http://webserver.dmt.upm.es/~isidoro/dat1/eGAS.pdf
+#	Extrapol	supcrt92
+#	Ref		Sho93
+
+C2H6(g)
+	C2H6 = C2H6
+	log_k		-2.93276
+	-delta_H	-4.509		kcal/mol
+	-analytic	-23.1154 0.0354 3289.1 0 0 -1.5637e-5
+#	Range		0-350
+	-T_c		305 # K
+	-P_c		48.16
+	-Omega		0.100 # http://webserver.dmt.upm.es/~isidoro/dat1/eGAS.pdf
+#	Extrapol	supcrt92
+#	Ref		HOK+98	
+
+C3H8(g)
+	C3H8 = C3H8
+	log_k		-2.876
+	-analytic	1.885	-2.55e-2 0 0 0 3.20e-5 # Not the best
+#	Range		0-350
+	-T_c		369.522 # K
+	-P_c		42.4924
+	-Omega		0.152 # http://webserver.dmt.upm.es/~isidoro/dat1/eGAS.pdf
+#	Extrapol	supcrt92
+#	Ref		HOK+98
+
+CH4(g)
+	CH4 = CH4 
+	log_k		-2.8502
+	-delta_H	-13.0959	kJ/mol
+#	deltafH		-17.88		kcal/mol
+	-analytic	-24.027 4.7146e-3 372.27 6.4264 2.3362e5
+#	Range		0-350
+	-T_c		190.6 # K
+	-P_c		45.40
+	-Omega		0.008 # phreeqc.dat
+#	Extrapol	supcrt92
+#	Ref		WEP+82, Kel60
+
+CO(g)
+	CO = CO
+	log_k		-3.0068
+	-delta_H	-10.4349	kJ/mol
+#	deltafH		-26.416		kcal/mol
+	-analytic	-8.0849 9.2114e-3 0 0 2.0813e5
+#	Range		0-350
+	-T_c		133 # K
+	-P_c		34.54
+	-Omega		0.049 # http://webserver.dmt.upm.es/~isidoro/dat1/eGAS.pdf
+#	Extrapol	supcrt92
+#	Ref		Sho93
+
+CO2(g)
+	CO2 + H2O = H+ + HCO3-   
+	log_k		-7.8136
+	-delta_H	-10.5855	kJ/mol
+#	deltafH		-94.051		kcal/mol
+	-analytic	-8.5938e1 -3.0431e-2 2.0702e3 3.2427e1 3.2328e1
+#	Range		0-350
+	-T_c		304.25 # K
+	-P_c		72.83 # atm, 7.38 MPa, http://webbook.nist.gov/cgi/cbook.cgi?ID=C124389&Units=SI&Mask=4#Thermo-Phase
+	-Omega		0.225 # http://webserver.dmt.upm.es/~isidoro/dat1/eGAS.pdf
+#	Extrapol	supcrt92
+#	Ref		WEP+82, Kel60
+
+H2(g)
+	H2 = H2
+	log_k		-3.1050
+	-delta_H	-4.184		kJ/mol
+#	deltafH		0		kcal/mol
+	-analytic	-9.3114 4.6473e-3 -49.335 1.4341 1.2815e5
+#	Range		0-350
+	-T_c		33.2 # K
+	-P_c		12.80
+	-Omega		0.225 # phreeqc.dat
+#	Extrapol	supcrt92
+#	Ref		WEP+82, Kel60
+
+H2O(g) # HP98
+	H2O = 1.000 H2O
+	-log_k 1.5108
+	-analytic -1.4782e1 1.0752e-3 2.7519e3 2.7548 4.2945e1
+	-T_c  647.3
+	-P_c  220.9
+	-Omega  0.344
+
+H2S(g)
+	H2S = H+ + HS-     
+	log_k		-7.9759
+	-delta_H	4.5229		kJ/mol
+#	deltafH		-4.931		kcal/mol
+	-analytic	-97.354 -3.1576e-2 1.8285e3 37.44 28.56
+#	Range		0-350
+	-T_c		373.2 # K
+	-P_c		88.20
+	-Omega		0.1
+#	Extrapol	supcrt92
+#	Ref		WEP+82, Kel60
+
+N2(g)
+	N2 = N2
+	log_k		-3.1864 
+	-delta_H	-10.4391	kJ/mol
+#	deltafH		0		kcal/mol
+	-analytic	-58.453 1.818e-3 3199 17.909 -27460 # phreeqc.dat
+#	Range		0-350
+	-T_c		126.2 # K
+	-P_c		33.50
+	-Omega		0.039
+#	Extrapol	supcrt92
+#	Ref		WEP+82, Kel60
+
+NH3(g)
+	NH3 = NH3       
+	log_k		1.7966
+	-delta_H	-35.2251	kJ/mol
+#	deltafH		-11.021		kcal/mol
+	-analytic	-18.758 3.3670e-4 2.5113e3 4.8619 39.192
+#	Range		0-350
+	-T_c		405.6 # K
+	-P_c		111.3
+	-Omega		0.25
+#	Extrapol	supcrt92
+#	Ref		WEP+82, Kel60
+
+NO(g)
+	NO + 0.5 H2O + 0.25 O2 = H+ + NO2- 
+	log_k		0.7554
+	-delta_H	-48.8884	kJ/mol
+#	deltafH		90.241		kJ/mol
+	-analytic	8.2147 -1.2708e-1 -6.0593e3 2.0504e1 -9.4551e1
+#	Range		0-300
+	-T_c		180 # K
+	-P_c		64.64
+	-Omega		0.607 # http://webserver.dmt.upm.es/~isidoro/dat1/eGAS.pdf
+#	Extrapol	supcrt92, Cp integration
+#	Ref		AS01, WEP+82 differ by 0.2 log K at 0C, 17 log K at 350C !! flag
+
+NO2(g)
+	NO2 + 0.5 H2O + 0.25 O2 = H+ + NO3- 
+	log_k		8.3673
+	-delta_H	-94.0124	kJ/mol
+#	deltafH		33.154		kJ/mol
+	-analytic	9.4389e1 -2.7511e-1 -1.6783e4 2.1127e1 -2.6191e2
+#	Range		0-300
+	-T_c		431 # K
+	-P_c		99.67
+	-Omega		0 # Not found
+#	Extrapol	Cp integration
+#	Ref		WEP+82
+
+O2(g)
+	O2 = O2       
+	log_k		-2.8983
+	-delta_H	-12.1336	kJ/mol
+#	deltafH		0		kcal/mol
+	-analytic	-7.5001 7.8981e-3 0.0 0.0 2.0027e5
+#	Range		0-300
+	-T_c		154.6 # K phreeqc.dat
+	-P_c		49.80 # phreeqc.dat
+	-Omega		0.021 # phreeqc.dat
+#	Extrapol	supcrt92
+#	Ref		WEP+82, Kel60
+
+SO2(g)
+	SO2 = SO2
+	log_k		0.1700
+	-delta_H	0
+#	deltafH		0		kcal/mol
+	-analytic	-2.0205e1 2.8861e-3 1.4862e3 5.2958 1.2721e5
+#	Range		0-300
+	-T_c		430 # K
+	-P_c		77.67
+	-Omega		0.251 # http://webserver.dmt.upm.es/~isidoro/dat1/eGAS.pdf
+#	Extrapol	supcrt92
+#	Ref		WEP+82, Kel60
+
+#----------
+# Additional phases added for the purpose of the kinetics
+#----------
+
+#Basaltic glass leached layer solubility - calculated from a stoichiometric mixture of amorphous SiO2 and Al(OH)3 in this database.
+#NOTE: The analytical expression was calculated assuming a constant Cp for Al(OH)3(am), so that significant systematic errors occur at high temperatures!
+Glass_Basalt_leached_layer
+	Si1.00Al0.35O2(OH)1.05 + 0.35 OH- = 0.35 Al(OH)4- + SiO2
+	log_k		-2.36449
+	-analytic	77.82514814711445 0.032450265390183614 -1502.5932036570116 -33.02705435543141 -216815.051931841 -7.454186812457974e-6
+
+#Rhyolite glass leached layer solubility - calculated from a stoichiometric mixture of amorphous SiO2 and Al(OH)3 in this database.
+#NOTE: The analytical expression was calculated assuming a constant Cp for Al(OH)3(am), so that significant systematic errors occur at high temperatures!
+Glass_Rhyolite_leached_layer
+Si1.00Al0.23O2(OH)0.69 + 0.23 OH- = 0.23 Al(OH)4- + SiO2
+	log_k -2.49416
+	-analytic 5.1557406e+01 2.3750757e-02 -1.7710982e+02 -2.2884601e+01 -3.0907618e+05 -4.8984656e-06
+
+#----------
+# Additional phases  
+##Non-silicate minerals including carbonate, sulfide, phosphate, halide, and oxy-hydroxide minerals####
+# 16 added solids
+# The thermodynmaic propeties are from the llnl.data database expet for Gaspite 
+#------------
+
+
+Anglesite
+        PbSO4  =  +  Pb+2 +  SO4-2
+        log_k           -7.8527
+	-delta_H	11.255	kJ/mol	# Calculated enthalpy of reaction	Anglesite
+#	Enthalpy of formation:	-219.87 kcal/mol
+		-analytic -1.8583e+002 -7.3849e-002 2.8528e+003 7.6936e+001 4.4570e+001
+		-Vm			47.950 #https://thermoddem.brgm.fr/ 
+#       -Range:  0-300
+
+Barite
+        BaSO4  =  +  Ba++ +  SO4-2
+        log_k           -9.9711
+	-delta_H	25.9408	kJ/mol	# Calculated enthalpy of reaction	Barite
+#	Enthalpy of formation:	-352.1 kcal/mol
+        -analytic -1.8747e+002 -7.5521e-002 2.0790e+003 7.7998e+001 3.2497e+001
+	-Vm			52.1 #https://thermoddem.brgm.fr/
+#       -Range:  0-300
+
+Celestite
+        SrSO4  =  +  SO4-2 +  Sr+2
+        log_k           -5.6771
+	-delta_H	-7.40568	kJ/mol	# Calculated enthalpy of reaction	Celestite
+#	Enthalpy of formation:	-347.3 kcal/mol
+        -analytic -1.9063e+002 -7.4552e-002 3.9050e+003 7.8416e+001 6.0991e+001
+	-Vm			46.25 #https://thermoddem.brgm.fr/
+#       -Range:  0-300
+
+Cerussite
+        PbCO3 + H+  =  + HCO3- + Pb+2
+        log_k           -3.2091
+	-delta_H	13.8992	kJ/mol	# Calculated enthalpy of reaction	Cerussite
+#	Enthalpy of formation:	-168 kcal/mol
+        -analytic -1.2887e+002 -4.4372e-002 2.2336e+003 5.3091e+001 3.4891e+001
+#       -Range:  0-300
+
+Fluorapatite
+        Ca5(PO4)3F +3.0 H+  =  +  F- + 3.0 HPO4-2 + 5.0 Ca++
+        log_k           -24.9940
+	-delta_H	-90.8915	kJ/mol	# Calculated enthalpy of reaction	Fluorapatite
+#	Enthalpy of formation:	-6836.12 kJ/mol
+        -analytic -9.3648e+002 -3.2688e-001 2.4398e+004 3.7461e+002 3.8098e+002
+	-Vm			157.56 #https://thermoddem.brgm.fr/
+#       -Range:  0-300
+
+Fluorite
+        CaF2  =  +  Ca++ + 2.0 F-
+        log_k           -10.0370
+	-delta_H	12.1336	kJ/mol	# Calculated enthalpy of reaction	Fluorite
+#	Enthalpy of formation:	-293 kcal/mol
+        -analytic -2.5036e+002 -8.4183e-002 4.9525e+003 1.0054e+002 7.7353e+001
+	-Vm			24.542 #https://thermoddem.brgm.fr/
+#       -Range:  0-300
+
+Gaspite  # M 118.702 https://thermoddem.brgm.fr/
+NiCO3 + H+ = HCO3- + Ni+2
+		log_k -0.74
+        -analytic -909.497277	-0.146985	50789.653398	329.221149	-2880194.459776
+		-Vm			26.978 #https://thermoddem.brgm.fr/
+#       -Range:  0-300
+
+Otavite
+        CdCO3 + H+  =  +  Cd++ +  HCO3-
+        log_k           -1.7712
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Otavite
+#	Enthalpy of formation:	0 kcal/mol
+
+Pyromorphite
+        Pb5(PO4)3Cl +3.0 H+  =  +  Cl- + 3.0 HPO4-2 + 5.0 Pb+2
+        log_k           -47.8954
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Pyromorphite
+#	Enthalpy of formation:	0 kcal/mol
+
+Pyromorphite-OH
+        Pb5(OH)(PO4)3 +4.0 H+  =  +  H2O + 3.0 HPO4-2 + 5.0 Pb+2
+        log_k           -26.2653
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Pyromorphite-OH
+	-Vm			188.40 #https://thermoddem.brgm.fr/
+#	Enthalpy of formation:	0 kcal/mol
+
+Rhodochrosite
+        MnCO3 + H+  =  +  HCO3- +  Mn+2
+        log_k           -0.1928
+	-delta_H	-21.3426	kJ/mol	# Calculated enthalpy of reaction	Rhodochrosite
+#	Enthalpy of formation:	-212.521 kcal/mol
+        -analytic -1.6195e+002 -4.9344e-002 5.0937e+003 6.4402e+001 7.9531e+001
+	-Vm			31.075 #https://thermoddem.brgm.fr/
+#       -Range:  0-300
+
+Smithsonite
+        ZnCO3 + H+  =  +  HCO3- +  Zn+2
+        log_k           0.4633
+	-delta_H	-30.5348	kJ/mol	# Calculated enthalpy of reaction	Smithsonite
+#	Enthalpy of formation:	-194.26 kcal/mol
+        -analytic -1.6452e+002 -5.0231e-002 5.5925e+003 6.5139e+001 8.7314e+001
+#       -Range:  0-300
+
+
+Strontianite
+        SrCO3 + H+  =  +  HCO3- +  Sr+2
+        log_k           -0.3137
+	-delta_H	-8.23411	kJ/mol	# Calculated enthalpy of reaction	Strontianite
+#	Enthalpy of formation:	-294.6 kcal/mol
+        -analytic -1.3577e+002 -4.4884e-002 3.5729e+003 5.5296e+001 5.5791e+001
+#       -Range:  0-300
+
+Witherite
+        BaCO3 + H+  =  +  Ba+2 +  HCO3-
+        log_k           -2.9965
+	-delta_H	17.1628	kJ/mol	# Calculated enthalpy of reaction	Witherite
+#	Enthalpy of formation:	-297.5 kcal/mol
+        -analytic -1.2585e+002 -4.4315e-002 2.0227e+003 5.2239e+001 3.1600e+001
+#       -Range:  0-300
+
+# A.P. Gysi et al. / Geochimica et Cosmochimica Acta 242 (2018) 143–164
+Monazite-Ce  # M 235.087 g/mol   
+	CePO4 + H+ = Ce+3 + HPO4-2
+	log_k		-18.12
+	-analytic 0.968 0.0474 4.384E+03
+	
+Variscite # M 157.983 #https://thermoddem.brgm.fr/
+	AlPO4:2H2O + 2H+ = Al+3 + H2PO4- + 2 H2O
+	log_k		-2.16
+	-analytic	-1069.095997	-0.173224	59751.042067	386.011849	-3287463.862916
+	-Vm			61.953 
+
+##
+Illite
+        K0.6Mg0.25Al1.8Al0.5Si3.5O10(OH)2 +8.0000 H+  =  + 0.2500 Mg++ + 0.6000 K+ + 2.3000 Al+++ + 3.5000 SiO2 + 5.0000 H2O
+        log_k           9.0260
+	-delta_H	-171.764	kJ/mol	# Calculated enthalpy of reaction	Illite
+#	Enthalpy of formation:	-1394.71 kcal/mol
+        -analytic 2.6069e+001 -1.2553e-003 1.3670e+004 -2.0232e+001 -1.1204e+006
+#       -Range:  0-300
+
+
+
+#----------
+# List of the RATE blocks (details in Hermanska et al. 2022, 2023)
+#----------
+
+
+RATES
+
+Albite #NaAlSi3O8; M 262.219 g/mol
+-start
+1 name$ = "Albite"
+2 if (PARM(1) = 0) then  goto 3 else goto 5
+3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2)
+4 GOTO 100
+5 S = PARM(2)*TOT("water")
+##-----------------Dissolution and precipitation options---------------------##
+100  if (PARM(4) = 0) then  goto 1000 else goto 110
+110 if (PARM(4) = 1) Then GoTo 150 else goto 200 #
+150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction
+200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction
+##------------------Kinetic calculation---------------------##
+        #Parameters
+1000 Aa = 0.7	#mol.m-2.s-1
+1001 An = 2.05e-1 #mol.m-2.s-1 
+1002 Ab = 1.5e-5 #mol.m-2.s-1
+1003 Ea = 58000  #J.mol-1
+1004 En = 60000	#J.mol-1
+1005 Eb = 50000	#J.mol-1
+1006 R =  8.314 #J.deg-1.mol-1
+1008 na = 0.3
+1010 nb = -0.3
+1011 Sig = 3
+		#rate equations
+2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na )* S
+2001 rplusn = An* (exp(-En/ (R * Tk))) * S
+2002 rplusb = Ab* (exp(-Eb/ (R * Tk)))* (act("H+")^nb) * S 
+2009 rplus = rplusa + rplusn + rplusb
+3000 rate = rplus * (1 - (SR ("Albite")^(1/Sig)))
+4000 moles = rate * time
+5000 save moles
+-end
+
+Albite_high #NaAlSi3O8; M 262.219 g/mol
+-start
+1 name$ = "Albite_high"
+2 if (PARM(1) = 0) then  goto 3 else goto 5
+3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2)
+4 GOTO 100
+5 S = PARM(2)*TOT("water")
+##-----------------Dissolution and precipitation options---------------------##
+100  if (PARM(4) = 0) then  goto 1000 else goto 110
+110 if (PARM(4) = 1) Then GoTo 150 else goto 200 #
+150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction
+200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction
+##------------------Kinetic calculation---------------------##
+        #Parameters
+1000 Aa = 0.7	#mol.m-2.s-1
+1001 An = 2.05e-1 #mol.m-2.s-1 
+1002 Ab = 1.5e-5 #mol.m-2.s-1
+1003 Ea = 58000  #J.mol-1
+1004 En = 60000	#J.mol-1
+1005 Eb = 50000	#J.mol-1
+1006 R =  8.314 #J.deg-1.mol-1
+1008 na = 0.3
+1010 nb = -0.3
+1011 Sig = 3
+		#rate equations
+2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na )* S
+2001 rplusn = An* (exp(-En/ (R * Tk))) * S
+2002 rplusb = Ab* (exp(-Eb/ (R * Tk)))* (act("H+")^nb) * S 
+2009 rplus = rplusa + rplusn + rplusb
+3000 rate = rplus * (1 - (SR ("Albite_high")^(1/Sig)))
+4000 moles = rate * time
+5000 save moles
+-end
+
+Albite_low #NaAlSi3O8; M 262.219 g/mol
+-start
+1 name$ = "Albite_low"
+2 if (PARM(1) = 0) then  goto 3 else goto 5
+3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2)
+4 GOTO 100
+5 S = PARM(2)*TOT("water")
+##-----------------Dissolution and precipitation options---------------------##
+100  if (PARM(4) = 0) then  goto 1000 else goto 110 
+110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # 
+150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction
+200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction
+##------------------Kinetic calculation---------------------##
+        #Parameters
+1000 Aa = 0.7	#mol.m-2.s-1
+1001 An = 2.05e-1 #mol.m-2.s-1 
+1002 Ab = 1.5e-5 #mol.m-2.s-1
+1003 Ea = 58000  #J.mol-1
+1004 En = 60000	#J.mol-1
+1005 Eb = 50000	#J.mol-1
+1006 R =  8.314 #J.deg-1.mol-1
+1008 na = 0.3
+1010 nb = -0.3
+1011 Sig = 3
+		#rate equations
+2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na )* S
+2001 rplusn = An* (exp(-En/ (R * Tk))) * S
+2002 rplusb = Ab* (exp(-Eb/ (R * Tk)))* (act("H+")^nb) * S 
+2009 rplus = rplusa + rplusn + rplusb
+3000 rate = rplus * (1 - (SR ("Albite_low")^(1/Sig)))
+4000 moles = rate * time
+5000 save moles
+-end
+
+Almandine#Fe3Al2(SiO4)3, M 500.4 g/mol
+-start
+1 name$ = "Almandine"
+2 if (PARM(1) = 0) then  goto 3 else goto 5
+3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2)
+4 GOTO 100
+5 S = PARM(2)*TOT("water")
+##-----------------Dissolution and precipitation options---------------------##
+100  if (PARM(4) = 0) then  goto 1000 else goto 110 
+110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # 
+150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction
+200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction
+##------------------Kinetic calculation---------------------##
+		#Parameters
+1000 Aa = 2.0e5#mol/m2/s
+1001 An = 2.31e-4#mol/m2/s
+1002 Ab = 6.0e-8#mol/m2/s 
+1003 na = 1
+1004 nb = -0.4 
+1005 Ea = 60000
+1006 En = 43200 
+1007 Eb = 42300  
+1008 R =  8.314 #J.deg-1.mol-1
+1009 ACTI = act("H+")
+10010 Sig = 3
+		#rate equations
+2002 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(ACTI^na)* S
+2003 rplusb = Ab* (exp(-Eb/ (R * Tk)))*(ACTI^nb)* S
+2009 rplus = rplusa + rplusb
+3000 rate = rplus * (1 - (SR("Almandine")^(1/Sig)))
+4000 moles = rate * time
+5000 save moles
+-end
+
+Analcime#Na0.96Al0.96Si2.04O6:1H2O; 219.27 g/mol
+-start
+1 name$ = "Analcime"
+2 if (PARM(1) = 0) then  goto 3 else goto 5
+3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$))  else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2)
+4 GOTO 100
+5 S = PARM(2)*TOT("water")
+##-----------------Dissolution and precipitation options---------------------##
+100  if (PARM(4) = 0) then  goto 1000 else goto 110 
+110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # 
+150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction
+200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction
+##------------------Kinetic calculation---------------------##
+        #Parameters
+1000 Aa = 5.0e7#mol.m-2.s-1
+1001 An = 1.0e-1	#mol.m-2.s-1 
+1002 Ab = 7.5e-5 #mol.m-2.s-1
+1003 Ea = 63000 #J.mol-1
+1004 En = 58500	#J.mol-1
+1005 Eb = 58000	#J.mol-1
+1006 R =  8.314 #J.deg-1.mol-1
+1008 na = 1
+1010 nb = -0.4
+1011 Sig = 2.04
+		#rate equations
+2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na )* S
+2001 rplusn = An* (exp(-En/ (R * Tk))) * S
+2002 rplusb = Ab* (exp(-Eb/ (R * Tk)))*(act("H+")^nb )* S
+2009 rplus = rplusa + rplusn +rplusb
+3000 rate = rplus * (1 - (SR("Analcime")^(1/Sig)))
+4000 moles = rate * time
+5000 save moles
+-end
+
+
+
+Andalusite#Al2SiO5, M 162.9 g/mol
+-start
+1 name$ = "Andalusite"
+2 if (PARM(1) = 0) then  goto 3 else goto 5
+3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2)
+4 GOTO 100
+5 S = PARM(2)*TOT("water")
+##-----------------Dissolution and precipitation options---------------------##
+100  if (PARM(4) = 0) then  goto 1000 else goto 110 
+110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # 
+150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction
+200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction
+##------------------Kinetic calculation---------------------##
+		#Parameters
+1000 Aa = 0.39#mol/m2/s
+1001 An = 8.0e-3#mol/m2/s
+1002 Ab = 8.8e-15#mol/m2/s 
+1003 na = 0.15
+1004 nb = -1.2
+1005 Ea = 58000
+1006 En = 60000
+1007 Eb = 50000 
+1008 R =  8.314 #J.deg-1.mol-1
+1009 ACTI = act("H+")
+1001 Sig = 1
+		#rate equations
+2002 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(ACTI^na)* S
+2003 rplusn = An* (exp(-En/ (R * Tk)))* S
+2004 rplusb = Ab* (exp(-Eb/ (R * Tk)))*(ACTI^nb)* S
+2009 rplus = rplusa + rplusn + rplusb
+3000 rate = rplus * (1 - (SR ("Andalusite")^(1/Sig)))
+4000 moles = rate * time
+5000 save moles
+-end
+
+
+Andesine_ss#Ca0.4Na0.6Al1.4Si2.6O8 , M 268.613 g/mol
+-start
+1 name$ = "Andesine_ss"
+2 if (PARM(1) = 0) then  goto 3 else goto 5
+3 if PARM(3) = 0 then S = PARM(2) * m * 268.613 else S = m0 * ((m/m0)^(2/3)) * 268.613 * PARM(2)
+4 GOTO 100
+5 S = PARM(2)*TOT("water")
+10 SR_Andesine=(SR ("Albite")*0.6)*(SR ("Anorthite")*0.4)
+##-----------------Dissolution and precipitation options---------------------##
+100  if (PARM(4) = 0) then  goto 1000 else goto 110 
+110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # 
+150 If (SR_Andesine < 1) Then GoTo 5000 # warning no dissolution reaction
+200 If (SR_Andesine > 1) Then GoTo 5000 # warning no precipitation reaction
+##------------------Kinetic calculation---------------------##
+        #Parameters
+1000 Aa = 146.75#mol.m-2.s-1
+1001 An = 0.19	#mol.m-2.s-1 
+1002 Ab = 1.5e-5 #mol.m-2.s-1
+1003 Ea = 58000  #J.mol-1
+1004 En = 60000	#J.mol-1
+1005 Eb = 50000	#J.mol-1
+1006 R =  8.314 #J.deg-1.mol-1
+1008 na = 0.67
+1010 nb = -0.35
+1011 Sig = 2.6
+		#rate equations
+2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na )* S
+2001 rplusn = An* (exp(-En/ (R * Tk))) * S
+2002 rplusb = Ab* (exp(-Eb/ (R * Tk)))* (act("H+")^nb) * S 
+2009 rplus = rplusa + rplusn + rplusb
+3000 rate = rplus * (1 - (SR_Andesine^(1/Sig)))
+4000 moles = rate * time
+5000 save moles
+-end
+
+Andradite#Ca3Fe2(SiO4)3, M 510.9 g/mol
+-start
+1 name$ = "Andradite"
+2 if (PARM(1) = 0) then  goto 3 else goto 5
+3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2)
+4 GOTO 100
+5 S = PARM(2)*TOT("water")
+##-----------------Dissolution and precipitation options---------------------##
+100  if (PARM(4) = 0) then  goto 1000 else goto 110 
+110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # 
+150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction
+200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction
+##------------------Kinetic calculation---------------------##
+		#Parameters
+1000 Aa = 2.6e5#mol/m2/s
+1001 An = 3.2e-4#mol/m2/s 
+1003 na = 1
+1005 Ea = 60000
+1006 En = 43200  
+1008 R =  8.314 #J.deg-1.mol-1
+1009 ACTI = act("H+")
+10010 Sig = 3
+		#rate equations
+2002 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(ACTI^na)* S
+2003 rplusn = An* (exp(-En/ (R * Tk)))* S
+2009 rplus = rplusa + rplusn
+3000 rate = rplus * (1 - (SR("Andradite")^(1/Sig)))
+4000 moles = rate * time
+5000 save moles
+-end
+
+
+
+Annite	#KFe3AlSi3O10(OH)2; M 511.85 g/mol
+-start
+1 name$ = "Annite"
+2 if (PARM(1) = 0) then  goto 3 else goto 5
+3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2)
+4 GOTO 100
+5 S = PARM(2)*TOT("water")
+##-----------------Dissolution and precipitation options---------------------##
+100  if (PARM(4) = 0) then  goto 1000 else goto 110 
+110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # 
+150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction
+200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction
+##------------------Kinetic calculation---------------------##
+		# parameters
+1000 Aa = 5.90e-7 #mol.m-2.s-1
+1001 An = 5e-9 #mol.m-2.s-1
+1002 Ab = 4e-10 #mol.m-2.s-1
+1003 Ea = 18200    #J.mol-1
+1004 En = 22000    #J.mol-1
+1005 Eb = 25500    #J.mol-1
+1006 R =  8.314    #J.deg-1.mol-1
+1007 ACTI = ACT ("H+")
+1008 na = 0.5
+1009 nb = -0.16
+1010 Sig = 3
+		#rate equation
+2000 rplusa = Aa * ACTI^na  * exp(-Ea/ (R * Tk)) * S
+2001 rplusn = An * exp(-En/ (R * Tk)) * S
+2002 rplusb = Ab * ACTI^nb  * exp(-Eb/ (R * Tk)) * S
+2003 rplus = rplusa + rplusn + rplusb
+3000 rate = rplus * (1 - (SR ("Annite")^(1/Sig)))
+4000 moles = rate * time
+5000 save moles
+-end
+
+Anorthite	#CaAl2Si2O8; M 278.204 g/mol
+-start
+1 name$ = "Anorthite"
+2 if (PARM(1) = 0) then  goto 3 else goto 5
+3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3))* GFW(PHASE_FORMULA(name$)) * PARM(2)
+4 GOTO 100
+5 S = PARM(2)*TOT("water")
+##-----------------Dissolution and precipitation options---------------------##
+100  if (PARM(4) = 0) then  goto 1000 else goto 110 
+110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # 
+150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction
+200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction
+##------------------Kinetic calculation---------------------##
+        #Parameters
+1000 Aa = 9.82e4	#mol.m-2.s-1
+1001 An = 1.5E-1	#mol.m-2.s-1 
+1002 Ab = 1.5E-5 #mol.m-2.s-1
+1003 Ea = 58000  #J.mol-1
+1004 En = 60000	#J.mol-1
+1005 Eb = 50000	#J.mol-1
+1006 R =  8.314 #J.deg-1.mol-1
+1008 na = 1.22
+1010 nb = -0.35
+1011 Sig = 2
+		#rate equations
+2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na )* S
+2001 rplusn = An* (exp(-En/ (R * Tk))) * S
+2002 rplusb = Ab* (exp(-Eb/ (R * Tk)))* (act("H+")^nb) * S 
+2009 rplus = rplusa + rplusn + rplusb
+3000 rate = rplus * (1 - (SR("Anorthite")^(1/Sig)))
+4000 moles = rate * time
+5000 save moles
+-end
+
+Anthophyllite #Mg7Si8O22(OH)2, M 780.807 g/mol
+-start
+1 name$ = "Anthophyllite"
+2 if (PARM(1) = 0) then  goto 3 else goto 5
+3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2)
+4 GOTO 100
+5 S = PARM(2)*TOT("water")
+##-----------------Dissolution and precipitation options---------------------##
+100  if (PARM(4) = 0) then  goto 1000 else goto 110 
+110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # 
+150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction
+200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction
+##------------------Kinetic calculation---------------------##
+		# parameters
+1000 Aa = 5.7e-4 #mol.m-2.s-1
+1001 An = 5.0e-6 #mol.m-2.s-1
+1002 Ea = 52000 #J.mol-1
+1003 En = 48000 #J.mol-1
+1004 R =  8.314 #J.deg-1.mol-1
+1005 n = 0.42
+1006 Sig = 8
+		#rate equations
+2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^n )* S
+2001 rplusn = An* (exp(-En/ (R * Tk)))* S
+2010 rplus = rplusa + rplusn
+3000 rate = rplus * (1 - (SR ("Anthophyllite")^(1/Sig)))
+4000 moles = rate * time
+5000 save moles
+-end
+
+Antigorite	#Mg3Si2O5(OH4); M 277 g/mol
+-start
+1 name$ = "Antigorite"
+2 if (PARM(1) = 0) then  goto 3 else goto 5
+3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2)
+4 GOTO 100
+5 S = PARM(2)*TOT("water")
+##-----------------Dissolution and precipitation options---------------------##
+100  if (PARM(4) = 0) then  goto 1000 else goto 110 
+110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # 
+150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction
+200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction#
+#------------------Kinetic calculation---------------------##
+        #Parameters
+1000 Aa = 2.8e-6	#mol.m-2.s-1
+1001 An = 2.0e-8	#mol.m-2.s-1 
+1003 Ea = 27000 #J.mol-1
+1004 En = 27000	#J.mol-1
+1006 R =  8.314 #J.deg-1.mol-1
+1008 na = 0.25
+1011 Sig = 2
+		#rate equations
+2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na )* S
+2001 rplusn = An* (exp(-En/ (R * Tk))) * S
+2009 rplus = rplusa + rplusn 
+3000 rate = rplus * (1 - (SR("Antigorite")^(1/Sig)))
+4000 moles = rate * time
+5000 save moles
+-end
+
+
+Augite_ss#Mg0.45Fe0.275Ca0.275SiO3;M 113.4  g/mol   
+-start
+   2 if (PARM(1) = 0) then  goto 3 else goto 5
+   3 if PARM(3) = 0 then S = PARM(2) * m * 113.4 else S = m0 * ((m/m0)^(2/3)) * 113.4 * PARM(2)
+   4 GOTO 1000
+   5 S = PARM(2)*TOT("water")
+   10 SR_Augite=(SR ("Wollastonite")*0.45)*(SR ("Ferrosilite")*0.275)*(SR ("Enstatite")*0.275)
+##-----------------Dissolution and precipitation options---------------------##
+100  if (PARM(4) = 0) then  goto 1000 else goto 110 
+110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # 
+150 If (SR_Augite < 1) Then GoTo 5000 # warning no dissolution reaction
+200 If (SR_Augite > 1) Then GoTo 5000 # warning no precipitation reaction
+#------------------Kinetic calculation---------------------##
+        #Parameters   
+1000 Aa =1.52e6
+1001 An =350
+1002 Ea =81834
+1003 En =83000
+1004 R =  8.314
+1006 Sig = 1
+1007 na =0.7
+2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na )* S
+2001 rplusn = An* (exp(-En/ (R * Tk))) * S
+2009 rplus = rplusa + rplusn
+3000 rate = rplus * (1 - (SR_Augite^(1/Sig)))
+4000 moles = rate * time
+5000 save moles
+-end
+
+Beidellite-Ca#Ca.175Al2.35Si3.65O10(OH)2; M 366.9 g/mol # listed as SMECTITE in DB part 2
+-start
+1 name$ = "Beidellite-Ca"
+2 if (PARM(1) = 0) then  goto 3 else goto 5
+3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$))  else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2)
+4 GOTO 100
+5 S = PARM(2)*TOT("water")
+##-----------------Dissolution and precipitation options---------------------##
+100  if (PARM(4) = 0) then  goto 1000 else goto 110 
+110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # 
+150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction
+200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction#
+#------------------Kinetic calculation---------------------##
+        #Parameters
+1000 Aa = 1.66e-3 #mol.m-2.s-1
+1001 An = 9.0e-10	#mol.m-2.s-1 
+1002 Ab = 1.5e-9 #mol.m-2.s-1
+1003 Ea = 50798 #J.mol-1
+1004 En = 30000	#J.mol-1
+1005 Eb = 48000	#J.mol-1
+1006 R =  8.314 #J.deg-1.mol-1
+1008 na = 0.55
+1010 nb = -0.3
+1011 Sig = 4
+		#rate equations
+2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na )* S
+2001 rplusn = An* (exp(-En/ (R * Tk))) * S
+2002 rplusb = Ab* (exp(-Eb/ (R * Tk)))* (act("H+")^nb) * S 
+2009 rplus = rplusa + rplusn + rplusb
+3000 rate = rplus * (1 - (SR("Beidellite-Ca")^(1/Sig)))
+4000 moles = rate * time
+5000 save moles
+-end
+
+Beidellite-Fe# Fe.175Al2.35Si3.65O10(OH)2  369.7 g/mol # listed as SMECTITE in DB part 2
+-start
+1 name$ = "Beidellite-Fe"
+2 if (PARM(1) = 0) then  goto 3 else goto 5
+3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$))  else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2)
+4 GOTO 100
+5 S = PARM(2)*TOT("water")
+##-----------------Dissolution and precipitation options---------------------##
+100  if (PARM(4) = 0) then  goto 1000 else goto 110 
+110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # 
+150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction
+200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction#
+##------------------Kinetic calculation---------------------##
+        #Parameters
+1000 Aa = 1.66e-3 #mol.m-2.s-1
+1001 An = 9.0e-10	#mol.m-2.s-1 
+1002 Ab = 1.5e-9 #mol.m-2.s-1
+1003 Ea = 50798 #J.mol-1
+1004 En = 30000	#J.mol-1
+1005 Eb = 48000	#J.mol-1
+1006 R =  8.314 #J.deg-1.mol-1
+1008 na = 0.55
+1010 nb = -0.3
+1011 Sig = 3.65
+		#rate equations
+2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na )* S
+2001 rplusn = An* (exp(-En/ (R * Tk))) * S
+2002 rplusb = Ab* (exp(-Eb/ (R * Tk)))* (act("H+")^nb) * S 
+2009 rplus = rplusa + rplusn + rplusb
+3000 rate = rplus * (1 - (SR("Beidellite-Fe")^(1/Sig)))
+4000 moles = rate * time
+5000 save moles
+-end
+
+Beidellite-K# K.35Al2.35Si3.65O10(OH)2; M 373.6 g/mol # listed as SMECTITE in DB part 2
+-start
+1 name$ = "Beidellite-K"
+2 if (PARM(1) = 0) then  goto 3 else goto 5
+3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$))  else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2)
+4 GOTO 100
+5 S = PARM(2)*TOT("water")
+##-----------------Dissolution and precipitation options---------------------##
+100  if (PARM(4) = 0) then  goto 1000 else goto 110 
+110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # 
+150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction
+200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction#
+##------------------Kinetic calculation---------------------##
+        #Parameters
+1000 Aa = 1.66e-3 #mol.m-2.s-1
+1001 An = 9.0e-10	#mol.m-2.s-1 
+1002 Ab = 1.5e-9 #mol.m-2.s-1
+1003 Ea = 50798 #J.mol-1
+1004 En = 30000	#J.mol-1
+1005 Eb = 48000	#J.mol-1
+1006 R =  8.314 #J.deg-1.mol-1
+1008 na = 0.55
+1010 nb = -0.3
+1011 Sig = 3.65
+		#rate equations
+2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na )* S
+2001 rplusn = An* (exp(-En/ (R * Tk))) * S
+2002 rplusb = Ab* (exp(-Eb/ (R * Tk)))* (act("H+")^nb) * S 
+2009 rplus = rplusa + rplusn + rplusb
+3000 rate = rplus * (1 - (SR("Beidellite-K")^(1/Sig)))
+4000 moles = rate * time
+5000 save moles
+-end
+
+Beidellite-Mg# Mg.175Al2.35Si3.65O10(OH)2; M 364.2 g/mol # listed as SMECTITE in DB part 2
+-start
+1 name$ = "Beidellite-Mg"
+2 if (PARM(1) = 0) then  goto 3 else goto 5
+3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$))  else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2)
+4 GOTO 100
+5 S = PARM(2)*TOT("water")
+##-----------------Dissolution and precipitation options---------------------##
+100  if (PARM(4) = 0) then  goto 1000 else goto 110 
+110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # 
+150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction
+200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction#
+##------------------Kinetic calculation---------------------##
+        #Parameters
+1000 Aa = 1.66e-3 #mol.m-2.s-1
+1001 An = 9.0e-10	#mol.m-2.s-1 
+1002 Ab = 1.5e-9 #mol.m-2.s-1
+1003 Ea = 50798 #J.mol-1
+1004 En = 30000	#J.mol-1
+1005 Eb = 48000	#J.mol-1
+1006 R =  8.314 #J.deg-1.mol-1
+1008 na = 0.55
+1010 nb = -0.3
+1011 Sig = 3.65
+		#rate equations
+2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na )* S
+2001 rplusn = An* (exp(-En/ (R * Tk))) * S
+2002 rplusb = Ab* (exp(-Eb/ (R * Tk)))* (act("H+")^nb) * S 
+2009 rplus = rplusa + rplusn + rplusb
+3000 rate = rplus * (1 - (SR("Beidellite-Mg")^(1/Sig)))
+4000 moles = rate * time
+5000 save moles
+-end
+
+Beidellite-Na# Na.35Al2.35Si3.65O10(OH)2 ; M 368.0 g/mol # listed as SMECTITE in DB part 2
+-start
+1 name$ = "Beidellite-Na"
+2 if (PARM(1) = 0) then  goto 3 else goto 5
+3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$))  else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2)
+4 GOTO 100
+5 S = PARM(2)*TOT("water")
+##-----------------Dissolution and precipitation options---------------------##
+100  if (PARM(4) = 0) then  goto 1000 else goto 110 
+110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # 
+150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction
+200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction#
+##------------------Kinetic calculation---------------------##
+        #Parameters
+1000 Aa = 1.66e-3 #mol.m-2.s-1
+1001 An = 9.0e-10	#mol.m-2.s-1 
+1002 Ab = 1.5e-9 #mol.m-2.s-1
+1003 Ea = 50798 #J.mol-1
+1004 En = 30000	#J.mol-1
+1005 Eb = 48000	#J.mol-1
+1006 R =  8.314 #J.deg-1.mol-1
+1008 na = 0.55
+1010 nb = -0.3
+1011 Sig = 3.65
+		#rate equations
+2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na )* S
+2001 rplusn = An* (exp(-En/ (R * Tk))) * S
+2002 rplusb = Ab* (exp(-Eb/ (R * Tk)))* (act("H+")^nb) * S 
+2009 rplus = rplusa + rplusn + rplusb
+3000 rate = rplus * (1 - (SR("Beidellite-Na")^(1/Sig)))
+4000 moles = rate * time
+5000 save moles
+-end
+
+
+Biotite_ss	#KFe1.5Mg1.5AlSi3O10(OH)2; M 464.564 g/mol
+-start
+2 if (PARM(1) = 0) then  goto 3 else goto 5
+3 if PARM(3) = 0 then S = PARM(2) * m * 464.564 else S = m0 * ((m/m0)^(2/3)) * 464.564 * PARM(2)
+4 GOTO 1000
+5 S = PARM(2)*TOT("water")
+10 SR_Biotite=(SR ("Annite")*0.5)*(SR ("Phlogopite")*0.5)
+
+##-----------------Dissolution and precipitation options---------------------##
+100  if (PARM(4) = 0) then  goto 1000 else goto 110 
+110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # 
+150 If (SR_Biotite < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction
+200 If (SR_Biotite > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction#
+##------------------Kinetic calculation---------------------##
+		# parameters
+1000 Aa = 5.90e-7 #mol.m-2.s-1
+1001 An = 5e-9 #mol.m-2.s-1
+1002 Ab = 4e-10 #mol.m-2.s-1
+1003 Ea = 18200    #J.mol-1
+1004 En = 22000    #J.mol-1
+1005 Eb = 25500    #J.mol-1
+1006 R =  8.314    #J.deg-1.mol-1
+1007 ACTI = ACT ("H+")
+1008 na = 0.5
+1009 nb = -0.16
+1010 Sig = 3
+		#rate equation
+2000 rplusa = Aa * ACTI^na  * exp(-Ea/ (R * Tk)) * S
+2001 rplusn = An * exp(-En/ (R * Tk)) * S
+2002 rplusb = Ab * ACTI^nb  * exp(-Eb/ (R * Tk)) * S
+2003 rplus = rplusa + rplusn + rplusb
+3000 rate = rplus * (1 - (SR_Biotite^(1/Sig)))
+4000 moles = rate * time
+5000 save moles
+-end
+
+Bronzite_ss#Mg0.77Fe0.23SiO3, M 107.6 g/mol
+-start
+2 if (PARM(1) = 0) then  goto 3 else goto 5
+3 if PARM(3) = 0 then S = PARM(2) * m * 107.6 else S = m0 * ((m/m0)^(2/3)) * 107.6 * PARM(2)
+4 GOTO 1000
+5 S = PARM(2)*TOT("water")
+10 SR_Bronzite=(SR ("Enstatite")*0.77)*(SR ("Ferrosilite")*0.23)
+
+##-----------------Dissolution and precipitation options---------------------##
+100  if (PARM(4) = 0) then  goto 1000 else goto 110 
+110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # 
+150 If (SR_Bronzite < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction
+200 If (SR_Bronzite > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction#
+##------------------Kinetic calculation---------------------##
+        #Parameters
+1000 Aa = 9.5e-4# mol.m-2.s-1
+1001 An = 7.6e-1# mol.m-2.s-1
+1002 Ea = 38548# J/mol   
+1003 En = 66100# J/mol
+1006 R = 8.314 #J.deg-1.mol-1
+1008 na = 0.55
+1011 Sig = 1
+		#rate equations
+2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na )* S
+2001 rplusn = An* (exp(-En/ (R * Tk))) * S
+2009 rplus = rplusa + rplusn
+3000 rate = rplus * (1 - (SR_Bronzite^(1/Sig)))
+4000 moles = rate * time
+5000 save moles
+-end
+
+Bytownite_ss#Ca0.77Na0.23Al1.77Si2.23O8, M 243.67 g/mol
+-start
+2 if (PARM(1) = 0) then  goto 3 else goto 5
+3 if PARM(3) = 0 then S = PARM(2) * m * 243.67 else S = m0 * ((m/m0)^(2/3)) * 243.67 * PARM(2)
+4 GOTO 1000
+5 S = PARM(2)*TOT("water")
+10 SR_Bytownite=(SR ("Albite")*0.23)*(SR ("Anorthite")*0.77)
+##-----------------Dissolution and precipitation options---------------------##
+100  if (PARM(4) = 0) then  goto 1000 else goto 110 
+110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # 
+150 If (SR_Bytownite < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction
+200 If (SR_Bytownite > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction#
+##------------------Kinetic calculation---------------------##
+        #Parameters
+1000 Aa = 18838.52 #mol.m-2.s-1
+1001 An = 0.17	#mol.m-2.s-1 
+1002 Ab = 1.5e-5 #mol.m-2.s-1
+1003 Ea = 58000  #J.mol-1
+1004 En = 60000	#J.mol-1
+1005 Eb = 50000	#J.mol-1
+1006 R =  8.314 #J.deg-1.mol-1
+1008 na = 1.105
+1010 nb = -0.35
+1011 Sig = 2.23
+		#rate equations
+2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na )* S
+2001 rplusn = An* (exp(-En/ (R * Tk))) * S
+2002 rplusb = Ab* (exp(-Eb/ (R * Tk)))* (act("H+")^nb) * S 
+2009 rplus = rplusa + rplusn + rplusb
+3000 rate = rplus * (1 - (SR_Bytownite^(1/Sig)))
+4000 moles = rate * time
+5000 save moles
+-end
+
+Chabazite-Ca# CaAl2Si4O12:6H2O
+-start
+1 name$ = "Chabazite-Ca"
+2 if (PARM(1) = 0) then  goto 3 else goto 5
+3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2)
+4 GOTO 100
+5 S = PARM(2)*TOT("water")
+##-----------------Dissolution and precipitation options---------------------##
+100  if (PARM(4) = 0) then  goto 1000 else goto 110 
+110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # 
+150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction
+200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction#
+##------------------Kinetic calculation---------------------##
+        #Parameters
+1000 Aa = 0.221 #mol.m-2.s-1
+1001 An = 1.56e-4	#mol.m-2.s-1 
+1002 Ab = 4.94e-5 #mol.m-2.s-1
+1003 Ea = 33700 #J.mol-1
+1004 En = 44200	#J.mol-1
+1005 Eb = 44200	#J.mol-1
+1006 R =  8.314 #J.deg-1.mol-1
+1008 na = 0.82
+1009 nb = -0.2
+1011 Sig = 4
+		#rate equations
+2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na )* S
+2001 rplusn = An* (exp(-En/ (R * Tk))) * S
+2002 rplusb = Ab* (exp(-Eb/ (R * Tk)))*(act("H+")^nb )* S
+2009 rplus = rplusa + rplusn +rplusb
+3000 rate = rplus * (1 - (SR("Chabazite")^(1/Sig)))
+4000 moles = rate * time
+5000 save moles
+-end
+
+Chabazite-Na# Na2Al2Si4O12:6H2O
+-start
+1 name$ = "Chabazite-Na"
+2 if (PARM(1) = 0) then  goto 3 else goto 5
+3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2)
+4 GOTO 100
+5 S = PARM(2)*TOT("water")
+##-----------------Dissolution and precipitation options---------------------##
+100  if (PARM(4) = 0) then  goto 1000 else goto 110 
+110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # 
+150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction
+200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction#
+##------------------Kinetic calculation---------------------##
+        #Parameters
+1000 Aa = 0.221 #mol.m-2.s-1
+1001 An = 1.56e-4	#mol.m-2.s-1 
+1002 Ab = 4.94e-5 #mol.m-2.s-1
+1003 Ea = 33700 #J.mol-1
+1004 En = 44200	#J.mol-1
+1005 Eb = 44200	#J.mol-1
+1006 R =  8.314 #J.deg-1.mol-1
+1008 na = 0.82
+1009 nb = -0.2
+1011 Sig = 4
+		#rate equations
+2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na )* S
+2001 rplusn = An* (exp(-En/ (R * Tk))) * S
+2002 rplusb = Ab* (exp(-Eb/ (R * Tk)))*(act("H+")^nb )* S
+2009 rplus = rplusa + rplusn +rplusb
+3000 rate = rplus * (1 - (SR("Chabazite-Na")^(1/Sig)))
+4000 moles = rate * time
+5000 save moles
+-end
+
+Chalcedony# SiO2 M 60.08 g/mol #listed as Amorphous SiO2 in DB part 1
+-start
+1 name$ = "Chalcedony"
+2 if (PARM(1) = 0) then  goto 3 else goto 5
+3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2)
+4 GOTO 100
+5 S = PARM(2)*TOT("water")
+##-----------------Dissolution and precipitation options---------------------##
+100  if (PARM(4) = 0) then  goto 1000 else goto 110 
+110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # 
+150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction
+200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction#
+##------------------Kinetic calculation---------------------##
+		#Parameters
+1000 Aa = 4.563e-4#mol/m2/s
+1001 Ab = 0.0353#mol/m2/s 
+1002 na = 0.309
+1003 nb = -0.41 
+1004 Ea = 41610 
+1005 Eb = 73000  
+1006 R =  8.314 #J.deg-1.mol-1
+1007 ACTI = act("H+")
+1009 Sig = 1
+		#rate equations
+2002 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(ACTI^na)* S
+2003 rplusb = Ab* (exp(-Eb/ (R * Tk)))*(ACTI^nb)* S
+2009 rplus = rplusa + rplusb
+3000 rate = rplus * (1 - (SR("Chalcedony")^(1/Sig)))
+4000 moles = rate * time
+5000 save moles
+-end
+
+Chrysotile	# Mg3Si2O5(OH4); M 278.9 g/mol
+-start
+1 name$ = "Chrysotile"
+2 if (PARM(1) = 0) then  goto 3 else goto 5
+3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2)
+4 GOTO 100
+5 S = PARM(2)*TOT("water")
+##-----------------Dissolution and precipitation options---------------------##
+100  if (PARM(4) = 0) then  goto 1000 else goto 110 
+110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # 
+150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction
+200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction#
+##------------------Kinetic calculation---------------------##
+        #Parameters
+1000 Aa = 2.8e-6	#mol.m-2.s-1
+1001 An = 2.0e-8	#mol.m-2.s-1 
+1003 Ea = 27000  #J.mol-1
+1004 En = 27000	#J.mol-1
+1006 R =  8.314 #J.deg-1.mol-1
+1008 na = 0.25
+1011 Sig = 2
+		#rate equations
+2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na )* S
+2001 rplusn = An* (exp(-En/ (R * Tk))) * S
+2009 rplus = rplusa + rplusn 
+3000 rate = rplus * (1 - (SR("Chrysotile")^(1/Sig)))
+4000 moles = rate * time
+5000 save moles
+-end
+
+Chamosite# Fe5Al(AlSi3O10)(OH)8; M 713.44 g/mol
+-start
+1 name$ = "Chamosite"
+2 if (PARM(1) = 0) then  goto 3 else goto 5
+3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2)
+4 GOTO 100
+5 S = PARM(2)*TOT("water")
+##-----------------Dissolution and precipitation options---------------------##
+100  if (PARM(4) = 0) then  goto 1000 else goto 110 
+110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # 
+150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction
+200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction#
+##------------------Kinetic calculation---------------------##
+		# parameters
+1000 Aa = 1.5e-4 #mol.m-2.s-1
+1001 An = 4.7e-11 #mol.m-2.s-1
+1002 Ab = 2.0e-12 #mol.m-2.s-1
+1003 Ea = 30000 #J.mol-1
+1004 En = 15000 #J.mol-1
+1005 Eb = 15000 #J.mol-1
+1006 R =  8.314    #J.deg-1.mol-1
+1007 ACTI = ACT ("H+")
+1008 nA = 0.74
+1009 nb = -0.19 
+1010 Sig = 3
+		#rate equation
+2000 rplusa = Aa * ACTI^nA  * exp(-Ea/ (R * Tk)) * S
+2001 rplusn = An * exp(-En/ (R * Tk)) * S
+2002 rplusb = Ab * ACTI^nb  * exp(-Eb/ (R * Tk)) * S
+2003 rplus = rplusa + rplusn + rplusb
+3000 rate = rplus * (1 - (SR("Chamosite")^(1/Sig)))
+4000 moles = rate * time
+5000 save moles
+-end
+
+
+Clinochlore-14A#Mg5Al(AlSi3O10)(OH)8; M 555.79 g/mol
+-start
+1 name$ = "Clinochlore-14A"
+2 if (PARM(1) = 0) then  goto 3 else goto 5
+3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2)
+4 GOTO 100
+5 S = PARM(2)*TOT("water")
+##-----------------Dissolution and precipitation options---------------------##
+100  if (PARM(4) = 0) then  goto 1000 else goto 110 
+110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # 
+150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction
+200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction#
+##------------------Kinetic calculation---------------------##
+		# parameters
+1000 Aa = 1.5e-4 #mol.m-2.s-1
+1001 An = 4.7e-11 #mol.m-2.s-1
+1002 Ab = 2.0e-12 #mol.m-2.s-1
+1003 Ea = 30000 #J.mol-1
+1004 En = 15000 #J.mol-1
+1005 Eb = 15000 #J.mol-1
+1006 R =  8.314    #J.deg-1.mol-1
+1007 ACTI = ACT ("H+")
+1008 nA = 0.74
+1009 nb = -0.19 
+1010 Sig = 3
+		#rate equation
+2000 rplusa = Aa * ACTI^nA  * exp(-Ea/ (R * Tk)) * S
+2001 rplusn = An * exp(-En/ (R * Tk)) * S
+2002 rplusb = Ab * ACTI^nb  * exp(-Eb/ (R * Tk)) * S
+2003 rplus = rplusa + rplusn + rplusb
+3000 rate = rplus * (1 - (SR("Clinochlore-14A")^(1/Sig)))
+4000 moles = rate * time
+5000 save moles
+-end
+
+Clinochlore-7A# Mg5Al(AlSi3O10)(OH)8; M 555.79 g/mol
+-start
+1 name$ = "Clinochlore-7A"
+2 if (PARM(1) = 0) then  goto 3 else goto 5
+3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2)
+4 GOTO 100
+5 S = PARM(2)*TOT("water")
+##-----------------Dissolution and precipitation options---------------------##
+100  if (PARM(4) = 0) then  goto 1000 else goto 110 
+110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # 
+150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction
+200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction#
+##------------------Kinetic calculation---------------------##
+		# parameters
+1000 Aa = 1.5e-4 #mol.m-2.s-1
+1001 An = 4.7e-11 #mol.m-2.s-1
+1002 Ab = 2.0e-12 #mol.m-2.s-1
+1003 Ea = 30000 #J.mol-1
+1004 En = 15000 #J.mol-1
+1005 Eb = 15000 #J.mol-1
+1006 R =  8.314    #J.deg-1.mol-1
+1007 ACTI = ACT ("H+")
+1008 nA = 0.74
+1009 nb = -0.19 
+1010 Sig = 3
+		#rate equation
+2000 rplusa = Aa * ACTI^nA  * exp(-Ea/ (R * Tk)) * S
+2001 rplusn = An * exp(-En/ (R * Tk)) * S
+2002 rplusb = Ab * ACTI^nb  * exp(-Eb/ (R * Tk)) * S
+2003 rplus = rplusa + rplusn + rplusb
+3000 rate = rplus * (1 - (SR("Clinochlore-7A")^(1/Sig)))
+4000 moles = rate * time
+5000 save moles
+-end
+
+Clinoptilolite-Ca# Ca1.5Al3Si15O36:12H2O
+-start
+1 name$ = "Clinoptilolite-Ca"
+2 if (PARM(1) = 0) then  goto 3 else goto 5
+3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2)
+4 GOTO 100
+5 S = PARM(2)*TOT("water")
+##-----------------Dissolution and precipitation options---------------------##
+100  if (PARM(4) = 0) then  goto 1000 else goto 110 
+110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # 
+150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction
+200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction#
+##------------------Kinetic calculation---------------------##
+        #Parameters
+1000 Aa = 2.48e-2 #mol.m-2.s-1
+1001 An = 1.39e-5	#mol.m-2.s-1 
+1002 Ab = 3.5e-6 #mol.m-2.s-1
+1003 Ea = 33700 #J.mol-1
+1004 En = 44200	#J.mol-1
+1005 Eb = 44200	#J.mol-1
+1006 R =  8.314 #J.deg-1.mol-1
+1008 na = 0.82
+1009 nb = -0.2
+1011 Sig = 15
+		#rate equations
+2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na )* S
+2001 rplusn = An* (exp(-En/ (R * Tk))) * S
+2002 rplusb = Ab* (exp(-Eb/ (R * Tk)))*(act("H+")^nb )* S
+2009 rplus = rplusa + rplusn +rplusb
+3000 rate = rplus * (1 - (SR ("Clinoptilolite-Ca")
+/Sig))
+4000 moles = rate * time
+5000 save moles
+-end
+
+Clinoptilolite-Na# Na3Al3Si15O36:10H2O
+-start
+1 name$ = "Clinoptilolite-Na"
+2 if (PARM(1) = 0) then  goto 3 else goto 5
+3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2)
+4 GOTO 100
+5 S = PARM(2)*TOT("water")
+##-----------------Dissolution and precipitation options---------------------##
+100  if (PARM(4) = 0) then  goto 1000 else goto 110 
+110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # 
+150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction
+200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction#
+##------------------Kinetic calculation---------------------##
+        #Parameters
+1000 Aa = 2.48e-2 #mol.m-2.s-1
+1001 An = 1.39e-5	#mol.m-2.s-1 
+1002 Ab = 3.5e-6 #mol.m-2.s-1
+1003 Ea = 33700 #J.mol-1
+1004 En = 44200	#J.mol-1
+1005 Eb = 44200	#J.mol-1
+1006 R =  8.314 #J.deg-1.mol-1
+1008 na = 0.82
+1009 nb = -0.2
+1011 Sig = 15
+		#rate equations
+2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na )* S
+2001 rplusn = An* (exp(-En/ (R * Tk))) * S
+2002 rplusb = Ab* (exp(-Eb/ (R * Tk)))*(act("H+")^nb )* S
+2009 rplus = rplusa + rplusn +rplusb
+3000 rate = rplus * (1 - (SR("Clinoptilolite-Na")^(1/Sig)))
+4000 moles = rate * time
+5000 save moles
+-end
+
+Cristobalite(alpha)#SiO2; M 60.08 g/mol
+-start
+1 name$ = "Cristobalite(alpha)"
+2 if (PARM(1) = 0) then  goto 3 else goto 5
+3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2)
+4 GOTO 100
+5 S = PARM(2)*TOT("water")
+##-----------------Dissolution and precipitation options---------------------##
+100  if (PARM(4) = 0) then  goto 1000 else goto 110 
+110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # 
+150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction
+200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction#
+##------------------Kinetic calculation---------------------##
+		#Parameters
+1000 Aa = 4.03e-4#mol/m2/s
+1001 Ab = 0.105#mol/m2/s 
+1002 na = 0.309
+1003 nb = -0.41 
+1004 Ea = 45600 
+1005 Eb = 80000
+1006 R =  8.314 #J.deg-1.mol-1
+1007 ACTI = act("H+")
+1009 Sig = 1
+		#rate equations
+2002 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(ACTI^na)* S
+2003 rplusb = Ab* (exp(-Eb/ (R * Tk)))*(ACTI^nb)* S
+2009 rplus = rplusa + rplusb
+3000 rate = rplus * (1 - (SR("Cristobalite(alpha)")^(1/Sig)))
+4000 moles = rate * time
+5000 save moles
+-end
+
+Cristobalite(beta)#SiO2, M 60.08 g/mol
+-start
+1 name$ = "Cristobalite(beta)"
+2 if (PARM(1) = 0) then  goto 3 else goto 5
+3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2)
+4 GOTO 100
+5 S = PARM(2)*TOT("water")
+##-----------------Dissolution and precipitation options---------------------##
+100  if (PARM(4) = 0) then  goto 1000 else goto 110 
+110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # 
+150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction
+200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction#
+##------------------Kinetic calculation---------------------##
+		#Parameters
+1000 Aa = 4.03e-4#mol/m2/s
+1001 Ab = 0.105#mol/m2/s 
+1002 na = 0.309
+1003 nb = -0.41 
+1004 Ea = 45600 
+1005 Eb = 80000  
+1006 R =  8.314 #J.deg-1.mol-1
+1007 ACTI = act("H+")
+1009 Sig = 1
+		#rate equations
+2002 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(ACTI^na)* S
+2003 rplusb = Ab* (exp(-Eb/ (R * Tk)))*(ACTI^nb)* S
+2009 rplus = rplusa + rplusb
+3000 rate = rplus * (1 - (SR ("Cristobalite(beta)")^(1/Sig)))
+4000 moles = rate * time
+5000 save moles
+-end
+
+Daphnite-14A#Fe5Al(AlSi3O10)(OH)8;M 713.44 g/mol
+-start
+1 name$ = "Daphnite-14A"
+2 if (PARM(1) = 0) then  goto 3 else goto 5
+3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2)
+4 GOTO 100
+5 S = PARM(2)*TOT("water")
+##-----------------Dissolution and precipitation options---------------------##
+100  if (PARM(4) = 0) then  goto 1000 else goto 110 
+110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # 
+150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction
+200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction#
+##------------------Kinetic calculation---------------------##
+		# parameters
+1000 Aa = 1.5e-4 #mol.m-2.s-1
+1001 An = 4.7e-11 #mol.m-2.s-1
+1002 Ab = 2.0e-12 #mol.m-2.s-1
+1003 Ea = 30000 #J.mol-1
+1004 En = 15000 #J.mol-1
+1005 Eb = 15000 #J.mol-1
+1006 R =  8.314    #J.deg-1.mol-1
+1007 ACTI = ACT ("H+")
+1008 nA = 0.74
+1009 nb = -0.19 
+1010 Sig = 3
+		#rate equation
+2000 rplusa = Aa * ACTI^nA  * exp(-Ea/ (R * Tk)) * S
+2001 rplusn = An * exp(-En/ (R * Tk)) * S
+2002 rplusb = Ab * ACTI^nb  * exp(-Eb/ (R * Tk)) * S
+2003 rplus = rplusa + rplusn + rplusb
+3000 rate = rplus * (1 - (SR ("Daphnite-14A")^(1/Sig)))
+4000 moles = rate * time
+5000 save moles
+-end
+
+Daphnite-7A#Fe5Al(AlSi3O10)(OH)8; M 713.44 g/mol
+-start
+1 name$ = "Daphnite-7A"
+2 if (PARM(1) = 0) then  goto 3 else goto 5
+3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2)
+4 GOTO 100
+5 S = PARM(2)*TOT("water")
+##-----------------Dissolution and precipitation options---------------------##
+100  if (PARM(4) = 0) then  goto 1000 else goto 110 
+110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # 
+150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction
+200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction#
+##------------------Kinetic calculation---------------------##
+		# parameters
+1000 Aa = 1.5e-4 #mol.m-2.s-1
+1001 An = 4.7e-11 #mol.m-2.s-1
+1002 Ab = 2.0e-12 #mol.m-2.s-1
+1003 Ea = 30000 #J.mol-1
+1004 En = 15000 #J.mol-1
+1005 Eb = 15000 #J.mol-1
+1006 R =  8.314    #J.deg-1.mol-1
+1007 ACTI = ACT ("H+")
+1008 nA = 0.74
+1009 nb = -0.19 
+1010 Sig = 3
+		#rate equation
+2000 rplusa = Aa * ACTI^nA  * exp(-Ea/ (R * Tk)) * S
+2001 rplusn = An * exp(-En/ (R * Tk)) * S
+2002 rplusb = Ab * ACTI^nb  * exp(-Eb/ (R * Tk)) * S
+2003 rplus = rplusa + rplusn + rplusb
+3000 rate = rplus * (1 - (SR ("Daphnite-7A")^(1/Sig)))
+4000 moles = rate * time
+5000 save moles
+-end
+
+Diopside #CaMgSi2O6; M 216.55 g/mol
+-start
+1 name$ = "Diopside"
+2 if (PARM(1) = 0) then  goto 3 else goto 5
+3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2)
+4 GOTO 100
+5 S = PARM(2)*TOT("water")
+##-----------------Dissolution and precipitation options---------------------##
+100  if (PARM(4) = 0) then  goto 1000 else goto 110 
+110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # 
+150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction
+200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction#
+##------------------Kinetic calculation---------------------##
+		# parameters
+1000 Aa = 8.55e-5 #mol.m-2.s-1
+1001 An = 4.30e-4 #mol.m-2.s-1
+1003 Ea = 32654 #J.mol-1
+1004 En = 43866 #J.mol-1
+1006 R =  8.314 #J.deg-1.mol-1
+1007 ACTI = act("H+")
+1008 na = 0.25
+1009 Sig = 2
+		#rate equations
+2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(ACTI^na )* S
+2002 rplusn = An* (exp(-En/ (R * Tk)))* S
+2009 rplus = rplusa + rplusn
+3000 rate = rplus * (1 - (SR ("Diopside")^(1/Sig)))
+4000 moles = rate * time
+5000 save moles
+-end
+
+Enstatite#MgSiO3;M 100.387 g/mol
+-start
+1 name$ = "Enstatite"
+2 if (PARM(1) = 0) then  goto 3 else goto 5
+3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2)
+4 GOTO 100
+5 S = PARM(2)*TOT("water")
+##-----------------Dissolution and precipitation options---------------------##
+100  if (PARM(4) = 0) then  goto 1000 else goto 110 
+110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # 
+150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction
+200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction#
+##------------------Kinetic calculation---------------------##
+		# parameters
+1000 Aa = 0.574 #mol.m-2.s-1
+1001 An = 6252 #mol.m-2.s-1
+1003 Ea = 46080 #J.mol-1
+1004 En = 89538 #J.mol-1 
+1006 R =  8.314 #J.deg-1.mol-1
+1007 ACTI = act("H+")
+1008 na = 0.5
+1010 Sig = 1
+		#rate equations 
+2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(ACTI^na )* S
+2002 rplusn = An* (exp(-En/ (R * Tk)))* S
+2009 rplus = rplusa + rplusn
+3000 rate = rplus * (1 - (SR ("Enstatite")^(1/Sig)))
+4000 moles = rate * time
+5000 save moles
+-end
+
+Epidote#Ca2FeAl2Si3O12OH;M 483.215 g/mol
+-start
+1 name$ = "Epidote"
+2 if (PARM(1) = 0) then  goto 3 else goto 5
+3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2)
+4 GOTO 100
+5 S = PARM(2)*TOT("water")
+##-----------------Dissolution and precipitation options---------------------##
+100  if (PARM(4) = 0) then  goto 1000 else goto 110 
+110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # 
+150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction
+200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction#
+##------------------Kinetic calculation---------------------##
+		# parameters
+1000 Aa = 1.09 #mol.m-2.s-1 
+1001 An = 5.13e-5  #mol.m-2.s-1 
+1002 Ab = 1.40e-9 #mol.m-2.s-1 
+1003 Ea = 60000 #J.mol-1
+1004 En = 43200 #J.mol-1
+1005 Eb = 42300 #J.mol-1
+1006 R =  8.314 #J.deg-1.mol-1
+1007 ACTI = act("H+")
+1008 na = 0.30
+1009 nb = -0.4
+1010 Sig = 3
+		#rate equations 
+2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(ACTI^na )* S
+2002 rplusn = An* (exp(-En/ (R * Tk)))* S
+2003 rplusb = Ab* (exp(-Eb/ (R * Tk)))*(ACTI^nb )* S
+2009 rplus = rplusa + rplusn + rplusb
+3000 rate = rplus * (1 - (SR ("Epidote")^(1/Sig)))
+4000 moles = rate * time
+5000 save moles
+-end
+
+Epidote-ord#Ca2FeAl2Si3O12OH;M 483.215 g/mol
+-start
+1 name$ = "Epidote-ord"
+2 if (PARM(1) = 0) then  goto 3 else goto 5
+3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2)
+4 GOTO 100
+5 S = PARM(2)*TOT("water")
+##-----------------Dissolution and precipitation options---------------------##
+100  if (PARM(4) = 0) then  goto 1000 else goto 110 
+110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # 
+150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction
+200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction#
+##------------------Kinetic calculation---------------------##
+		# parameters
+1000 Aa = 1.14e1 #mol.m-2.s-1 
+1001 An = 5.13e-5  #mol.m-2.s-1 
+1002 Ab = 1.40e-9 #mol.m-2.s-1 
+1003 Ea = 60000 #J.mol-1
+1004 En = 43200 #J.mol-1
+1005 Eb = 42300 #J.mol-1
+1006 R =  8.314 #J.deg-1.mol-1
+1007 ACTI = act("H+")
+1008 na = 0.56
+1009 nb = -0.4
+1010 Sig = 3
+		#rate equations 
+2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(ACTI^na )* S
+2002 rplusn = An* (exp(-En/ (R * Tk)))* S
+2003 rplusb = Ab* (exp(-Eb/ (R * Tk)))*(ACTI^nb )* S
+2009 rplus = rplusa + rplusn + rplusb
+3000 rate = rplus * (1 - (SR ("Epidote-ord")^(1/Sig)))
+4000 moles = rate * time
+5000 save moles
+-end
+
+Fayalite   #Fe2SiO4;M 203.771 g/mol
+-start
+1 name$ = "Fayalite"
+2 if (PARM(1) = 0) then  goto 3 else goto 5
+3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2)
+4 GOTO 100
+5 S = PARM(2)*TOT("water")
+##-----------------Dissolution and precipitation options---------------------##
+100  if (PARM(4) = 0) then  goto 1000 else goto 110 
+110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # 
+150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction
+200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction#
+##------------------Kinetic calculation---------------------##
+		#Parameters
+1000 Aa =1.20e6# mol.m-2.s-1
+1001 Ab =1.91e3# mol.m-2.s-1
+1002 Ea =70400# J/mol
+1003 Eb =60900# J/mol
+1004 R = 8.314 #J.deg-1.mol-1
+1006 Sig = 1  
+1007 na =0.44
+1008 nb =0.22	
+2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na)* S
+2001 rplusb = Ab* (exp(-Eb/ (R * Tk)))*(act("H+")^nb)* S
+2002 rplus = rplusa + rplusb
+4000 rate = rplus * (1 - SR("Fayalite")^(1/Sig))
+5000 moles = rate * time
+6000 save moles
+-end
+
+Ferroactinolite #Ca2Fe5Si8O22(OH)2, M 970.053 g/mol, kinetic parameters from Tremolite
+-start
+1 name$ = "Ferroactinolite"
+2 if (PARM(1) = 0) then  goto 3 else goto 5
+3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2)
+4 GOTO 100
+5 S = PARM(2)*TOT("water")
+##-----------------Dissolution and precipitation options---------------------##
+100  if (PARM(4) = 0) then  goto 1000 else goto 110 
+110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # 
+150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction
+200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction#
+5 S = PARM(2)*TOT("water")
+##------------------Kinetic calculation---------------------##
+		# parameters
+1000 Aa = 3.0e-3   #mol.m-2.s-1
+1001 An = 2.0e-5 #mol.m-2.s-1
+1002 Ea = 50000 #J.mol-1
+1003 En = 48000 #J.mol-1
+1004 R = 8.314 #J.deg-1.mol-1
+1005 n = 0.22
+1006 Sig = 8
+		#rate equations
+2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^n )* S
+2001 rplusn = An* (exp(-En/ (R * Tk)))* S
+2010 rplus = rplusa + rplusn
+3000 rate = rplus * (1 - (SR("Ferroactinolite")^(1/Sig)))
+4000 moles = rate * time
+5000 save moles
+-end
+
+
+Forsterite   #Mg2SiO4, M 140.692 g/mol   
+-start
+1 name$ = "Forsterite"
+2 if (PARM(1) = 0) then  goto 3 else goto 5
+3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2)
+4 GOTO 100
+5 S = PARM(2)*TOT("water")
+##-----------------Dissolution and precipitation options---------------------##
+100  if (PARM(4) = 0) then  goto 1000 else goto 110 
+110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # 
+150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction
+200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction#
+##------------------Kinetic calculation---------------------##
+		#Parameters
+1000 Aa =14.8e4# mol.m-2.s-1
+1001 Ab =220# mol.m-2.s-1
+1002 Ea =70400# J/mol
+1003 Eb =60900# J/mol
+1004 R = 8.314 #J.deg-1.mol-1
+1006 Sig = 1   
+1007 na = 0.44
+1008 nb = 0.22
+		#Rate Equation
+2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na)* S
+2002 rplusb = Ab* (exp(-Eb/ (R * Tk)))* (act("H+")^nb) * S
+2009 rplus = rplusa + rplusb
+4000 rate = rplus * (1 - SR("Forsterite")^(1/Sig))
+5000 moles = rate * time
+6000 save moles
+-end
+
+Glass_Basalt#SiTi0.02Al0.36Fe0.19Mg0.28Ca0.26Na0.08K0.008O3.364 , M 122.566 g/mol
+-start
+2 if (PARM(1) = 0) then  goto 3 else goto 5
+3 if PARM(3) = 0 then S = PARM(2) * m * 122.566 else S = m0 * ((m/m0)^(2/3)) * 122.566 * PARM(2)
+4 GOTO 1000
+5 S = PARM(2)*TOT("water")
+##-----------------Dissolution and precipitation options---------------------##
+100  if (PARM(4) = 0) then  goto 1000 else goto 110 
+110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # 
+150 If (SR ("Glass_Basalt_leached_layer") < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction
+200 If (SR ("Glass_Basalt_leached_layer") > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction#
+##------------------Kinetic calculation---------------------##
+		# parameters
+1000 if (m0<=0) then go to 5000
+1001 Aa = 1.08e-4	#mol.m-2.s-1
+1003 Ea = 21500	#J.mol-1
+1006 R = 8.3144 #J.deg-1.mol-1
+1007 ACTI = (ACT ("H+")^3)/(ACT("Al+3"))
+1008 n = 1/3
+1009 Sig = 1
+		#rate equation
+2000 rplus = Aa * ACTI^n  * exp(-Ea/ (R * Tk)) * S
+3000 rate = rplus * (1 - (SR ("Glass_Basalt_leached_layer")^(1/Sig)))
+4000 moles = rate * time
+5000 save moles
+-end
+
+Glass_Rhyolite#SiAl0.23Na0.13Fe0.05K0.05Ca0.03Mg0.007Ti0.004O2.536; M 84.165 g/mol
+-start
+2 if (PARM(1) = 0) then  goto 3 else goto 5
+3 if PARM(3) = 0 then S = PARM(2) * m * 84.165 else S = m0 * ((m/m0)^(2/3)) * 84.165 * PARM(2)
+4 GOTO 1000
+5 S = PARM(2)*TOT("water")
+##-----------------Dissolution and precipitation options---------------------##
+100  if (PARM(4) = 0) then  goto 1000 else goto 110 
+110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # 
+150 If (SR("Glass_Rhyolite_leached_layer") < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction
+200 If (SR("Glass_Rhyolite_leached_layer") > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction#
+##------------------Kinetic calculation---------------------##
+        #Parameters
+1000 Aa = 1.6e-3	#mol.m-2.s-1
+1002 Ab = 7.0e-8 #mol.m-2.s-1
+1003 Ea = 36000  #J.mol-1
+1005 Eb = 52000	#J.mol-1
+1006 R =  8.314 #J.deg-1.mol-1
+1008 na = 0.48
+1010 nb = -0.6
+1011 Sig = 1
+		#rate equations
+2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na )* S
+2002 rplusb = Ab* (exp(-Eb/ (R * Tk)))* (act("H+")^nb) * S 
+2009 rplus = rplusa +  rplusb
+3000 rate = rplus * (1 - (SR("Glass_Rhyolite_leached_layer")^(1/Sig)))
+4000 moles = rate * time
+5000 save moles
+-end
+
+Glaucophane_ss#Na2Mg3Al2Si8O22(OH)2, M 783.531 g/mol
+-start
+2 if (PARM(1) = 0) then  goto 3 else goto 5
+3 if PARM(3) = 0 then S = PARM(2) * m * 783.531 else S = m0 * ((m/m0)^(2/3)) * 783.531 * PARM(2)
+4 GOTO 1000
+5 S = PARM(2)*TOT("water")
+10 SR_Glaucophane =((SR ("Anthophyllite")*1)*(SR ("Jadeite")*2))*(SR ("Enstatite")*(-4))
+##-----------------Dissolution and precipitation options---------------------##
+100  if (PARM(4) = 0) then  goto 1000 else goto 110 
+110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # 
+150 If (SR_Glaucophane < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction
+200 If (SR_Glaucophane > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction#
+##------------------Kinetic calculation---------------------##
+        #Parameters
+1000 Aa = 220 #mol.m-2.s-1
+1001 Ab = 1.0e-4 #mol.m-2.s-1
+1002 Ea = 50000 #J.mol-1
+1003 Eb = 48000 #J.mol-1
+1004 R =  8.314 #J.deg-1.mol-1
+1005 na = 0.7
+1006 nb = -0.12
+1007 Sig = 8
+		#rate equations
+2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na )* S
+2001 rplusb = Ab* (exp(-Eb/ (R * Tk)))*(act("H+")^nb )* S
+2009 rplus = rplusa + rplusb
+3000 rate = rplus * (1 - (SR_Glaucophane^(1/Sig)))
+4000 moles = rate * time
+5000 save moles
+-end
+
+Grossular#Ca3Al2(SiO4)3, M 453 g/mol
+-start
+1 name$ = "Grossular"
+2 if (PARM(1) = 0) then  goto 3 else goto 5
+3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2)
+4 GOTO 100
+5 S = PARM(2)*TOT("water")
+##-----------------Dissolution and precipitation options---------------------##
+100  if (PARM(4) = 0) then  goto 1000 else goto 110 
+110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # 
+150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction
+200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction#
+##------------------Kinetic calculation---------------------##
+		#Parameters
+1000 Aa = 2.0e5#mol/m2/s
+1001 An = 2.31e-4#mol/m2/s
+1002 Ab = 6.0e-8#mol/m2/s 
+1003 na = 1
+1004 nb = -0.4 
+1005 Ea = 60000
+1006 En = 43200 
+1007 Eb = 42300  
+1008 R =  8.314 #J.deg-1.mol-1
+1009 ACTI = act("H+")
+10010 Sig = 3
+		#rate equations
+2002 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(ACTI^na)* S
+2003 rplusb = Ab* (exp(-Eb/ (R * Tk)))*(ACTI^nb)* S
+2009 rplus = rplusa + rplusb
+3000 rate = rplus * (1 - (SR("Grossular")^(1/Sig)))
+4000 moles = rate * time
+5000 save moles
+-end
+
+Heulandite-Ca# CaAl2Si7O18:6H2O
+-start
+1 name$ = "Heulandite-Ca"
+2 if (PARM(1) = 0) then  goto 3 else goto 5
+3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2)
+4 GOTO 100
+5 S = PARM(2)*TOT("water")
+##-----------------Dissolution and precipitation options---------------------##
+100  if (PARM(4) = 0) then  goto 1000 else goto 110 
+110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # 
+150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction
+200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction#
+##------------------Kinetic calculation---------------------##
+        #Parameters
+1000 Aa = 2.48e-2 #mol.m-2.s-1
+1001 An = 1.39e-5	#mol.m-2.s-1 
+1002 Ab = 3.5e-6 #mol.m-2.s-1
+1003 Ea = 33700 #J.mol-1
+1004 En = 44200	#J.mol-1
+1005 Eb = 44200	#J.mol-1
+1006 R =  8.314 #J.deg-1.mol-1
+1008 na = 0.82
+1009 nb = -0.2
+1011 Sig = 7
+		#rate equations
+2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na )* S
+2001 rplusn = An* (exp(-En/ (R * Tk))) * S
+2002 rplusb = Ab* (exp(-Eb/ (R * Tk)))*(act("H+")^nb )* S
+2009 rplus = rplusa + rplusn +rplusb
+3000 rate = rplus * (1 - (SR("Heulandite-Ca")^(1/Sig)))
+4000 moles = rate * time
+5000 save moles
+-end
+
+Heulandite-Na# Na2Al2Si7O18:5H2O
+-start
+1 name$ = "Heulandite-Na"
+2 if (PARM(1) = 0) then  goto 3 else goto 5
+3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2)
+4 GOTO 100
+5 S = PARM(2)*TOT("water")
+##-----------------Dissolution and precipitation options---------------------##
+100  if (PARM(4) = 0) then  goto 1000 else goto 110 
+110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # 
+150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction
+200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction#
+##------------------Kinetic calculation---------------------##
+        #Parameters
+1000 Aa = 2.48e-2 #mol.m-2.s-1
+1001 An = 1.39e-5	#mol.m-2.s-1 
+1002 Ab = 3.5e-6 #mol.m-2.s-1
+1003 Ea = 33700 #J.mol-1
+1004 En = 44200	#J.mol-1
+1005 Eb = 44200	#J.mol-1
+1006 R =  8.314 #J.deg-1.mol-1
+1008 na = 0.82
+1009 nb = -0.2
+1011 Sig = 7
+		#rate equations
+2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na )* S
+2001 rplusn = An* (exp(-En/ (R * Tk))) * S
+2002 rplusb = Ab* (exp(-Eb/ (R * Tk)))*(act("H+")^nb )* S
+2009 rplus = rplusa + rplusn +rplusb
+3000 rate = rplus * (1 - (SR("Heulandite-Na")^(1/Sig)))
+4000 moles = rate * time
+5000 save moles
+-end
+
+Hornblende_ss#Ca2(Mg4Al)(Si7Al)O22(OH)2, M 813.927 g/mol
+-start
+2 if (PARM(1) = 0) then  goto 3 else goto 5
+3 if PARM(3) = 0 then S = PARM(2) * m * 813.927 else S = m0 * ((m/m0)^(2/3)) * 813.927 * PARM(2)
+4 GOTO 100
+5 S = PARM(2)*TOT("water")
+10 SR_Hornblende =((SR ("Tremolite")*1)*(SR ("Corundum")*1))*(SR ("Enstatite")*(-1))
+##-----------------Dissolution and precipitation options---------------------##
+100  if (PARM(4) = 0) then  goto 1000 else goto 110 
+110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # 
+150 If (SR_Hornblende < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction
+200 If (SR_Hornblende > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction#
+##------------------Kinetic calculation---------------------##
+        #Parameters
+1000 Aa = 5.0e-3 #mol.m-2.s-1
+1001 Ab = 2.1e-5 #mol.m-2.s-1
+1002 Ea = 50000 #J.mol-1
+1003 Eb = 48000 #J.mol-1
+1004 R =  8.314 #J.deg-1.mol-1
+1005 na = 0.17
+1006 nb = -0.12
+1007 Sig = 7
+		#rate equations
+2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na )* S
+2001 rplusb = Ab* (exp(-Eb/ (R * Tk)))*(act("H+")^nb )* S
+2009 rplus = rplusa + rplusb
+3000 rate = rplus * (1 - (SR_Hornblende^(1/Sig)))
+4000 moles = rate * time
+5000 save moles
+-end
+
+Illite# K0.6Mg0.25Al1.8Al0.5Si3.5O10(OH)2
+-start
+1 name$ = "Illite"
+2 if (PARM(1) = 0) then  goto 3 else goto 5
+3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2)
+4 GOTO 100
+5 S = PARM(2)*TOT("water")
+##-----------------Dissolution and precipitation options---------------------##
+100  if (PARM(4) = 0) then  goto 1000 else goto 110 
+110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # 
+150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction
+200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction#
+##------------------Kinetic calculation---------------------##
+        #Parameters
+1000 Aa = 7.3e-4 #mol.m-2.s-1
+1001 An = 3.348e-3	#mol.m-2.s-1 
+1002 Ab = 6.0e-8 #mol.m-2.s-1
+1003 Ea = 50000 #J.mol-1
+1004 En = 70000	#J.mol-1
+1005 Eb = 74000	#J.mol-1
+1006 R =  8.314 #J.deg-1.mol-1
+1008 na = 0.55
+1009 nb = -0.6
+1011 Sig = 3.5
+		#rate equations
+2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na )* S
+2001 rplusn = An* (exp(-En/ (R * Tk))) * S
+2002 rplusb = Ab* (exp(-Eb/ (R * Tk)))*(act("H+")^nb )* S
+2009 rplus = rplusa + rplusn +rplusb
+3000 rate = rplus * (1 - (SR("Illite")^(1/Sig)))
+4000 moles = rate * time
+5000 save moles
+-end
+
+Jadeite# NaAl(SiO3)2;M 203.9 g/mol
+-start
+1 name$ = "Jadeite"
+2 if (PARM(1) = 0) then  goto 3 else goto 5
+3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2)
+4 GOTO 100
+5 S = PARM(2)*TOT("water")
+##-----------------Dissolution and precipitation options---------------------##
+100  if (PARM(4) = 0) then  goto 1000 else goto 110 
+110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # 
+150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction
+200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction#
+##------------------Kinetic calculation---------------------##
+		# parameters
+1000 Aa = 25 #mol.m-2.s-1 
+1001 An = 2.70e5 #mol.m-2.s-1  
+1003 Ea = 46080 #J.mol-1
+1004 En = 89538 #J.mol-1
+1006 R = 8.314 #J.deg-1.mol-1
+1007 ACTI = act("H+")
+1008 na = 0.5
+1010 Sig = 2
+		#rate equations 
+2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(ACTI^na )* S
+2002 rplusn = An* (exp(-En/ (R * Tk)))* S
+2009 rplus = rplusa + rplusn
+3000 rate = rplus * (1 - (SR("Jadeite")^(1/Sig)))
+4000 moles = rate * time
+5000 save moles
+-end
+
+Kaolinite	# Al2Si2O5(OH)4; M 258.16 g/mol
+-start
+1 name$ = "Kaolinite"
+2 if (PARM(1) = 0) then  goto 3 else goto 5
+3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2)
+4 GOTO 100
+5 S = PARM(2)*TOT("water")
+##-----------------Dissolution and precipitation options---------------------##
+100  if (PARM(4) = 0) then  goto 1000 else goto 110 
+110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # 
+150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction
+200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction#
+##------------------Kinetic calculation---------------------##
+        #Parameters
+1000 Aa = 2.85	#mol.m-2.s-1
+1001 An = 4.15e-3	#mol.m-2.s-1 
+1002 Ab = 2.40e-11 #mol.m-2.s-1
+1003 Ea = 73000  #J.mol-1
+1004 En = 67000	#J.mol-1
+1005 Eb = 61000	#J.mol-1
+1006 R =  8.314 #J.deg-1.mol-1
+1008 na = 0.45
+1010 nb = -0.76
+1011 Sig = 2
+		#rate equations
+2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na )* S
+2001 rplusn = An* (exp(-En/ (R * Tk))) * S
+2002 rplusb = Ab* (exp(-Eb/ (R * Tk)))* (act("H+")^nb) * S 
+2009 rplus = rplusa + rplusn + rplusb
+3000 rate = rplus * (1 -SR("Kaolinite")^(1/Sig))
+4000 moles = rate * time
+5000 save moles
+-end
+
+K-Feldspar #KAlSi3O8; M 278.33 g/mol
+-start
+1 name$ = "K-Feldspar"
+2 if (PARM(1) = 0) then  goto 3 else goto 5
+3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2)
+4 GOTO 100
+5 S = PARM(2)*TOT("water")
+##-----------------Dissolution and precipitation options---------------------##
+100  if (PARM(4) = 0) then  goto 1000 else goto 110 
+110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # 
+150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction
+200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction#
+##------------------Kinetic calculation---------------------##
+		#Parameters
+1000 Aa = 0.05	# mol.m-2.s-1 
+1001 An = 1.08e-2	# mol.m-2.s-1
+1002 Ab = 1.2e-10	# mol.m-2.s-1
+1003 Ea = 51700   # J/mol
+1004 En = 60000   # J/mol
+1005 Eb = 62195   # J/mol 
+1006 R = 8.314 #J.deg-1.mol-1
+1007 ACTI = act("H+") #
+1008 Sig = 3
+1009 nA = 0.45
+1010 nb = -0.75
+		#Rate Equation
+3000 rplusa = Aa * ACTI^nA * exp (-Ea/ (R * Tk)) * S
+3001 rplusn = An * exp (-En/ (R * Tk)) * S
+3002 rplusb = Ab* (exp(-Eb/ (R * Tk)))* ACTI^(nC) * S
+3003 rplus = rplusa + rplusn + rplusb
+4000 rate = rplus * (1 - SR("K-Feldspar")^(1/Sig))
+5000 moles = rate * time
+6000 save moles
+-end
+
+Kyanite# Al2SiO5, M 162.9 g/mol
+-start
+1 name$ = "Kyanite"
+2 if (PARM(1) = 0) then  goto 3 else goto 5
+3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2)
+4 GOTO 100
+5 S = PARM(2)*TOT("water")
+##-----------------Dissolution and precipitation options---------------------##
+100  if (PARM(4) = 0) then  goto 1000 else goto 110 
+110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # 
+150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction
+200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction#
+##------------------Kinetic calculation---------------------##
+		#Parameters
+1000 Aa = 0.115#mol/m2/s
+1001 An = 1e-3#mol/m2/s
+1002 Ab = 1.5e-13#mol/m2/s 
+1003 na = 0.15
+1004 nb = -1
+1005 Ea = 58000
+1006 En = 60000
+1007 Eb = 50000
+1008 R =  8.314 #J.deg-1.mol-1
+1009 ACTI = act("H+")
+1001 Sig = 1
+		#rate equations
+2002 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(ACTI^na)* S
+2003 rplusn = An* (exp(-En/ (R * Tk)))* S
+2004 rplusb = Ab* (exp(-Eb/ (R * Tk)))*(ACTI^nb)* S
+2009 rplus = rplusa + rplusn + rplusb
+3000 rate = rplus * (1 - (SR("Kyanite")^(1/Sig)))
+4000 moles = rate * time
+5000 save moles
+-end
+
+Larnite   #Ca2SiO4;M 172.237 g/mol
+-start
+1 name$ = "Larnite"
+2 if (PARM(1) = 0) then  goto 3 else goto 5
+3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2)
+4 GOTO 100
+5 S = PARM(2)*TOT("water")
+##-----------------Dissolution and precipitation options---------------------##
+100  if (PARM(4) = 0) then  goto 1000 else goto 110 
+110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # 
+150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction
+200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction#
+##------------------Kinetic calculation---------------------##
+		#Parameters
+1000 Aa = 5.25e8# mol.m-2.s-1
+1001 Ab = 8.25e5# mol.m-2.s-1
+1002 Ea = 70400# J/mol
+1003 Eb = 60900# J/mol
+1004 R = 8.314 #J.deg-1.mol-1
+1006 Sig = 1  
+1007 na =0.44
+1008 nb =0.22	
+2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na)* S
+2001 rplusb = Ab* (exp(-Eb/ (R * Tk)))*(act("H+")^nb)* S
+2002 rplus = rplusa + rplusb
+4000 rate = rplus * (1 - SR ("Larnite")^(1/Sig))
+5000 moles = rate * time
+6000 save moles
+-end
+
+Labradorite_ss# Ca0.68Na0.32Al1.68Si2.32O8, M 245.84 g/mol
+-start
+2 if (PARM(1) = 0) then  goto 3 else goto 5
+3 if PARM(3) = 0 then S = PARM(2) * m * 245.84 else S = m0 * ((m/m0)^(2/3)) * 245.84 * PARM(2)
+4 GOTO 1000
+5 S = PARM(2)*TOT("water")
+10 SR_Labradorite=(SR ("Albite")*0.32)*(SR ("Anorthite")*0.68)
+##-----------------Dissolution and precipitation options---------------------##
+100  if (PARM(4) = 0) then  goto 1000 else goto 110 
+110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # 
+150 If (SR_Labradorite < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction
+200 If (SR_Labradorite > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction#
+##------------------Kinetic calculation---------------------##
+        #Parameters
+1000 Aa = 5886.557 #mol.m-2.s-1
+1001 An = 0.17	#mol.m-2.s-1 
+1002 Ab = 1.5e-5 #mol.m-2.s-1
+1003 Ea = 58000  #J.mol-1
+1004 En = 60000	#J.mol-1
+1005 Eb = 50000	#J.mol-1
+1006 R =  8.314 #J.deg-1.mol-1
+1008 na = 1.0
+1010 nb = -0.35
+1011 Sig = 2.32
+		#rate equations
+2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na )* S
+2001 rplusn = An* (exp(-En/ (R * Tk))) * S
+2002 rplusb = Ab* (exp(-Eb/ (R * Tk)))* (act("H+")^nb) * S 
+2009 rplus = rplusa + rplusn + rplusb
+2010 SR_Labradorite=(SR ("Albite")*0.32)*(SR ("Anorthite")*0.68)
+3000 rate = rplus * (1 - (SR_Labradorite^(1/Sig)))
+4000 moles = rate * time
+5000 save moles
+-end
+
+Labradorite_ss_an55# Ca0.55Na0.45Al1.68Si2.32O8, M 245.84 g/mol
+-start
+2 if (PARM(1) = 0) then  goto 3 else goto 5
+3 if PARM(3) = 0 then S = PARM(2) * m * 245.84 else S = m0 * ((m/m0)^(2/3)) * 245.84 * PARM(2)
+4 GOTO 1000
+5 S = PARM(2)*TOT("water")
+10 Labradorite_ss_an55=(SR ("Albite")*0.55)*(SR ("Anorthite")*0.55)
+##-----------------Dissolution and precipitation options---------------------##
+100  if (PARM(4) = 0) then  goto 1000 else goto 110 
+110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # 
+150 If (SR_Labradorite_an55 < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction
+200 If (SR_Labradorite_an55 > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction#
+##------------------Kinetic calculation---------------------##
+        #Parameters
+1000 Aa = 5886.557 #mol.m-2.s-1
+1001 An = 0.17	#mol.m-2.s-1 
+1002 Ab = 1.5e-5 #mol.m-2.s-1
+1003 Ea = 58000  #J.mol-1
+1004 En = 60000	#J.mol-1
+1005 Eb = 50000	#J.mol-1
+1006 R =  8.314 #J.deg-1.mol-1
+1008 na = 1.0
+1010 nb = -0.35
+1011 Sig = 2.32
+		#rate equations
+2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na )* S
+2001 rplusn = An* (exp(-En/ (R * Tk))) * S
+2002 rplusb = Ab* (exp(-Eb/ (R * Tk)))* (act("H+")^nb) * S 
+2009 rplus = rplusa + rplusn + rplusb
+3000 rate = rplus * (1 - (Labradorite_ss_an55^(1/Sig)))
+4000 moles = rate * time
+5000 save moles
+-end
+
+Laumontite# CaAl2Si4O12:4.5H2O
+-start
+1 name$ = "Laumontite"
+2 if (PARM(1) = 0) then  goto 3 else goto 5
+3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2)
+4 GOTO 100
+5 S = PARM(2)*TOT("water")
+##-----------------Dissolution and precipitation options---------------------##
+100  if (PARM(4) = 0) then  goto 1000 else goto 110 
+110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # 
+150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction
+200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction#
+##------------------Kinetic calculation---------------------##
+        #Parameters
+1000 Aa = 0.25 #mol.m-2.s-1
+1001 An = 1.39e-3	#mol.m-2.s-1 
+1002 Ab = 7.5e-6 #mol.m-2.s-1
+1003 Ea = 33700 #J.mol-1
+1004 En = 44200	#J.mol-1
+1005 Eb = 44200	#J.mol-1
+1006 R =  8.314 #J.deg-1.mol-1
+1008 na = 0.82
+1009 nb = -0.2
+1011 Sig = 4
+		#rate equations
+2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na )* S
+2001 rplusn = An* (exp(-En/ (R * Tk))) * S
+2002 rplusb = Ab* (exp(-Eb/ (R * Tk)))*(act("H+")^nb )* S
+2009 rplus = rplusa + rplusn +rplusb
+3000 rate = rplus * (1 - (SR("Laumontite")^(1/Sig)))
+4000 moles = rate * time
+5000 save moles
+-end
+
+Lizardite	#Mg3Si2O5(OH4); M 277 g/mol
+-start
+1 name$ = "Lizardite"
+2 if (PARM(1) = 0) then  goto 3 else goto 5
+3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2)
+4 GOTO 100
+5 S = PARM(2)*TOT("water")
+##-----------------Dissolution and precipitation options---------------------##
+100  if (PARM(4) = 0) then  goto 1000 else goto 110 
+110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # 
+150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction
+200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction#
+##------------------Kinetic calculation---------------------##
+        #Parameters
+1000 Aa = 2.8e-6	#mol.m-2.s-1
+1001 An = 2.0e-8	#mol.m-2.s-1 
+1003 Ea = 27000 #J.mol-1
+1004 En = 27000 	#J.mol-1
+1006 R = 8.314 #J.deg-1.mol-1
+1008 na = 0.25
+1011 Sig = 2
+		#rate equations
+2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na )* S
+2001 rplusn = An* (exp(-En/ (R * Tk))) * S
+2009 rplus = rplusa + rplusn 
+3000 rate = rplus * (1 - (SR("Lizardite")^(1/Sig)))
+4000 moles = rate * time
+5000 save moles
+-end
+
+Leonhardite# CaAl2Si4O12:3.5H2O
+-start
+1 name$ = "Leonhardite"
+2 if (PARM(1) = 0) then  goto 3 else goto 5
+3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2)
+4 GOTO 100
+5 S = PARM(2)*TOT("water")
+##-----------------Dissolution and precipitation options---------------------##
+100  if (PARM(4) = 0) then  goto 1000 else goto 110 
+110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # 
+150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction
+200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction#
+##------------------Kinetic calculation---------------------##
+        #Parameters
+1000 Aa = 0.25 #mol.m-2.s-1
+1001 An = 1.39e-3	#mol.m-2.s-1 
+1002 Ab = 7.5e-6 #mol.m-2.s-1
+1003 Ea = 33700 #J.mol-1
+1004 En = 44200	#J.mol-1
+1005 Eb = 44200	#J.mol-1
+1006 R =  8.314 #J.deg-1.mol-1
+1008 na = 0.82
+1009 nb = -0.2
+1011 Sig = 4
+		#rate equations
+2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na )* S
+2001 rplusn = An* (exp(-En/ (R * Tk))) * S
+2002 rplusb = Ab* (exp(-Eb/ (R * Tk)))*(act("H+")^nb )* S
+2009 rplus = rplusa + rplusn +rplusb
+3000 rate = rplus * (1 - (SR("Leonhardite")^(1/Sig)))
+4000 moles = rate * time
+5000 save moles
+-end
+
+Maximum_Microcline #KAlSi3O8; M 278.33 g/mol
+-start
+1 name$ = "Maximum_Microcline"
+2 if (PARM(1) = 0) then  goto 3 else goto 5
+3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2)
+4 GOTO 100
+5 S = PARM(2)*TOT("water")
+##-----------------Dissolution and precipitation options---------------------##
+100  if (PARM(4) = 0) then  goto 1000 else goto 110 
+110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # 
+150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction
+200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction#
+##------------------Kinetic calculation---------------------##
+		#Parameters
+1000 Aa = 0.05	# mol.m-2.s-1 
+1001 An = 1.08e-2	# mol.m-2.s-1
+1002 Ab = 1.2e-10	# mol.m-2.s-1
+1003 Ea = 51700   # J/mol
+1004 En = 60000   # J/mol
+1005 Eb = 62195   # J/mol 
+1006 R = 8.314 #J.deg-1.mol-1
+1007 ACTI = act("H+") #
+1008 Sig = 3
+1009 nA = 0.45
+1010 nb = -0.75
+		#Rate Equation
+3000 rplusa = Aa * ACTI^nA * exp (-Ea/ (R * Tk)) * S
+3001 rplusn = An * exp (-En/ (R * Tk)) * S
+3002 rplusb = Ab* (exp(-Eb/ (R * Tk)))* ACTI^(nC) * S
+3003 rplus = rplusa + rplusn + rplusb
+4000 rate = rplus * (1 - SR("Maximum_Microcline")^(1/Sig))
+5000 moles = rate * time
+6000 save moles
+-end
+
+Mesolite# Ca0.667Na0.666Al2Si3O10:2.667H2O
+-start
+1 name$ = "Mesolite"
+2 if (PARM(1) = 0) then  goto 3 else goto 5
+3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2)
+4 GOTO 100
+5 S = PARM(2)*TOT("water")
+##-----------------Dissolution and precipitation options---------------------##
+100  if (PARM(4) = 0) then  goto 1000 else goto 110 
+110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # 
+150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction
+200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction#
+##------------------Kinetic calculation---------------------##
+        #Parameters
+1000 Aa = 1.97 #mol.m-2.s-1
+1001 An = 1.11e-3	#mol.m-2.s-1 
+1002 Ab = 5.54e-4 #mol.m-2.s-1
+1003 Ea = 33700 #J.mol-1
+1004 En = 44200	#J.mol-1
+1005 Eb = 44200	#J.mol-1
+1006 R =  8.314 #J.deg-1.mol-1
+1008 na = 0.82
+1009 nb = -0.2
+1011 Sig = 3
+		#rate equations
+2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na )* S
+2001 rplusn = An* (exp(-En/ (R * Tk))) * S
+2002 rplusb = Ab* (exp(-Eb/ (R * Tk)))*(act("H+")^nb )* S
+2009 rplus = rplusa + rplusn +rplusb
+3000 rate = rplus * (1 - (SR("Mesolite")^(1/Sig)))
+4000 moles = rate * time
+5000 save moles
+-end
+
+Montmor-Ca# Ca.175Mg.35Al1.65Si4O10(OH)2
+-start
+1 name$ = "Montmor-Ca"
+2 if (PARM(1) = 0) then  goto 3 else goto 5
+3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$))  else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2)
+4 GOTO 100
+5 S = PARM(2)*TOT("water")
+##-----------------Dissolution and precipitation options---------------------##
+100  if (PARM(4) = 0) then  goto 1000 else goto 110 
+110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # 
+150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction
+200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction#
+##------------------Kinetic calculation---------------------##
+        #Parameters
+1000 Aa = 1.66e-3 #mol.m-2.s-1
+1001 An = 9.0e-10	#mol.m-2.s-1 
+1002 Ab = 1.5e-9 #mol.m-2.s-1
+1003 Ea = 50798 #J.mol-1
+1004 En = 30000	#J.mol-1
+1005 Eb = 48000	#J.mol-1
+1006 R =  8.314 #J.deg-1.mol-1
+1008 na = 0.55
+1010 nb = -0.3
+1011 Sig = 4
+		#rate equations
+2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na )* S
+2001 rplusn = An* (exp(-En/ (R * Tk))) * S
+2002 rplusb = Ab* (exp(-Eb/ (R * Tk)))* (act("H+")^nb) * S 
+2009 rplus = rplusa + rplusn + rplusb
+3000 rate = rplus * (1 - (SR("Montmor-Ca")^(1/Sig)))
+4000 moles = rate * time
+5000 save moles
+-end
+
+
+Montmor-Mg# Mg.525Al1.65Si4O10(OH)2; M 363.6 g/mol
+-start
+1 name$ = "Montmor-Mg"
+2 if (PARM(1) = 0) then  goto 3 else goto 5
+3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$))  else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2)
+4 GOTO 100
+5 S = PARM(2)*TOT("water")
+##-----------------Dissolution and precipitation options---------------------##
+100  if (PARM(4) = 0) then  goto 1000 else goto 110 
+110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # 
+150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction
+200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction#
+##------------------Kinetic calculation---------------------##
+        #Parameters
+1000 Aa = 1.66e-3 #mol.m-2.s-1
+1001 An = 9.0e-10	#mol.m-2.s-1 
+1002 Ab = 1.5e-9 #mol.m-2.s-1
+1003 Ea = 50798 #J.mol-1
+1004 En = 30000	#J.mol-1
+1005 Eb = 48000	#J.mol-1
+1006 R =  8.314 #J.deg-1.mol-1
+1008 na = 0.55
+1010 nb = -0.3
+1011 Sig = 4
+		#rate equations
+2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na )* S
+2001 rplusn = An* (exp(-En/ (R * Tk))) * S
+2002 rplusb = Ab* (exp(-Eb/ (R * Tk)))* (act("H+")^nb) * S 
+2009 rplus = rplusa + rplusn + rplusb
+3000 rate = rplus * (1 - (SR("Montmor-Mg")^(1/Sig)))
+4000 moles = rate * time
+5000 save moles
+-end
+
+Montmor-K#
+-start
+1 name$ = "Montmor-K"
+2 if (PARM(1) = 0) then  goto 3 else goto 5
+3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$))  else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2)
+4 GOTO 100
+5 S = PARM(2)*TOT("water")
+##-----------------Dissolution and precipitation options---------------------##
+100  if (PARM(4) = 0) then  goto 1000 else goto 110 
+110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # 
+150 if (SR (name$) < 1) Then GoTo 5000 else goto 1000# warning no dissolution reaction
+200 if (SR (name$) > 1) Then GoTo 5000 else goto 1000 # warning no precipitation reaction#
+##------------------Kinetic calculation---------------------##
+        #Parameters
+1000 Aa = 1.66e-3 #mol.m-2.s-1
+1001 An = 9.0e-10	#mol.m-2.s-1 
+1002 Ab = 1.5e-9 #mol.m-2.s-1
+1003 Ea = 50798 #J.mol-1
+1004 En = 30000	#J.mol-1
+1005 Eb = 48000	#J.mol-1
+1006 R =  8.314 #J.deg-1.mol-1
+1008 na = 0.55
+1010 nb = -0.3
+1011 Sig = 4
+		#rate equations
+2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na )* S
+2001 rplusn = An* (exp(-En/ (R * Tk))) * S
+2002 rplusb = Ab* (exp(-Eb/ (R * Tk)))* (act("H+")^nb) * S 
+2009 rplus = rplusa + rplusn + rplusb
+3000 rate = rplus * (1 - (SR("Montmor-K")^(1/Sig)))
+4000 moles = rate * time
+5000 save moles
+-end
+
+Mordenite-Ca# Ca0.5AlSi5O12:4H2O
+-start
+1 name$ = "Mordenite-Ca"
+2 if (PARM(1) = 0) then  goto 3 else goto 5
+3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2)
+4 GOTO 100
+5 S = PARM(2)*TOT("water")
+##----------------- Dissolution only or precipitation only option---------------------##
+100  if (PARM(4) = 0) then  goto 1000 else goto 110 
+110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # 
+150 if (SR (name$) < 1) Then GoTo 5000 else goto 1000 else goto 1000 # warning no dissolution reaction
+200 if (SR (name$) > 1) Then GoTo 5000 else goto 1000 else goto 1000# warning no precipitation reaction#
+##------------------Kinetic calculation---------------------##
+        #Parameters
+1000 Aa = 2.48e-2 #mol.m-2.s-1
+1001 An = 1.39e-5	#mol.m-2.s-1 
+1002 Ab = 3.5e-6 #mol.m-2.s-1
+1003 Ea = 33700 #J.mol-1
+1004 En = 44200	#J.mol-1
+1005 Eb = 44200	#J.mol-1
+1006 R =  8.314 #J.deg-1.mol-1
+1008 na = 0.82
+1009 nb = -0.2
+1011 Sig = 5
+		#rate equations
+2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na )* S
+2001 rplusn = An* (exp(-En/ (R * Tk))) * S
+2002 rplusb = Ab* (exp(-Eb/ (R * Tk)))*(act("H+")^nb )* S
+2009 rplus = rplusa + rplusn +rplusb
+3000 rate = rplus * (1 - (SR("Mordenite-Ca")^(1/Sig)))
+4000 moles = rate * time
+5000 save moles
+-end
+
+Mordenite-Na# NaAlSi5O12:3H2O
+-start
+1 name$ = "Mordenite-Na"
+2 if (PARM(1) = 0) then  goto 3 else goto 5
+3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2)
+4 GOTO 100
+5 S = PARM(2)*TOT("water")
+##----------------- Dissolution only or precipitation only option---------------------##
+100  if (PARM(4) = 0) then  goto 1000 else goto 110 
+110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # 
+150 if (SR (name$) < 1) Then GoTo 5000 else goto 1000# warning no dissolution reaction
+200 if (SR (name$) > 1) Then GoTo 5000 else goto 1000 # warning no precipitation reaction#
+##------------------Kinetic calculation---------------------##
+        #Parameters
+1000 Aa = 2.48e-2 #mol.m-2.s-1
+1001 An = 1.39e-5	#mol.m-2.s-1 
+1002 Ab = 3.5e-6 #mol.m-2.s-1
+1003 Ea = 33700 #J.mol-1
+1004 En = 44200	#J.mol-1
+1005 Eb = 44200	#J.mol-1
+1006 R =  8.314 #J.deg-1.mol-1
+1008 na = 0.82
+1009 nb = -0.2
+1011 Sig = 5
+		#rate equations
+2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na )* S
+2001 rplusn = An* (exp(-En/ (R * Tk))) * S
+2002 rplusb = Ab* (exp(-Eb/ (R * Tk)))*(act("H+")^nb )* S
+2009 rplus = rplusa + rplusn +rplusb
+3000 rate = rplus * (1 - (SR("Mordenite-Na")^(1/Sig)))
+4000 moles = rate * time
+5000 save moles
+-end
+
+Muscovite #KAl3Si3O10(OH)2, M 398.303 g/mol
+-start
+1 name$ = "Muscovite"
+2 if (PARM(1) = 0) then  goto 3 else goto 5
+3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2)
+4 GOTO 100
+5 S = PARM(2)*TOT("water")
+##----------------- Dissolution only or precipitation only option---------------------##
+100  if (PARM(4) = 0) then  goto 1000 else goto 110 
+110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # 
+150 if (SR (name$) < 1) Then GoTo 5000 else goto 1000# warning no dissolution reaction
+200 if (SR (name$) > 1) Then GoTo 5000 else goto 1000 # warning no precipitation reaction#
+##------------------Kinetic calculation---------------------##
+		# parameters
+1000 Aa = 0.000126#mol.m-2.s-1  
+1001 An = 0.00000631#mol.m-2.s-1
+1002 Ab = 0.0000316#mol.m-2.s-1 
+1004 Ea = 41311    #J.mol-1  
+1005 En = 39301    #J.mol-1 
+1006 Eb = 56950    #J.mol-1 
+1008 R =  8.314 #J.deg-1.mol-1
+1009 nA = 0.37
+1010 nb = -0.22
+2000 Sig = 3
+		#rate equations
+2005 rplusa = Aa* (exp(-Ea/ (R * Tk)))*((act("H+"))^nA )* S
+2006 rplusn = An* (exp(-En/ (R * Tk)))* S
+2007 rplusb = Ab* (exp(-Eb/ (R * Tk)))*((act("H+"))^nb)* S
+2009 rplus = rplusa + rplusn + rplusb
+3000 rate = rplus * (1 - (SR("Muscovite")^(1/Sig)))
+4000 moles = rate * time
+5000 save moles
+-end
+
+Natrolite# Na2Al2Si3O10:2H2O
+-start
+1 name$ = "Natrolite"
+2 if (PARM(1) = 0) then  goto 3 else goto 5
+3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2)
+4 GOTO 100
+5 S = PARM(2)*TOT("water")
+##----------------- Dissolution only or precipitation only option---------------------##
+100  if (PARM(4) = 0) then  goto 1000 else goto 110 
+110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # 
+150 if (SR (name$) < 1) Then GoTo 5000 else goto 1000# warning no dissolution reaction
+200 if (SR (name$) > 1) Then GoTo 5000 else goto 1000 # warning no precipitation reaction#
+##------------------Kinetic calculation---------------------##
+        #Parameters
+1000 Aa = 1.97 #mol.m-2.s-1
+1001 An = 1.11e-3	#mol.m-2.s-1 
+1002 Ab = 5.54e-4 #mol.m-2.s-1
+1003 Ea = 33700 #J.mol-1
+1004 En = 44200	#J.mol-1
+1005 Eb = 44200	#J.mol-1
+1006 R = 8.314 #J.deg-1.mol-1
+1008 na = 0.82
+1009 nb = -0.2
+1011 Sig = 3
+		#rate equations
+2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na )* S
+2001 rplusn = An* (exp(-En/ (R * Tk))) * S
+2002 rplusb = Ab* (exp(-Eb/ (R * Tk)))*(act("H+")^nb )* S
+2009 rplus = rplusa + rplusn +rplusb
+3000 rate = rplus * (1 - (SR("Natrolite")^(1/Sig)))
+4000 moles = rate * time
+5000 save moles
+-end
+
+Nepheline #NaAlSiO4
+-start
+1 name$ = "NaAlSiO4"
+2 if (PARM(1) = 0) then  goto 3 else goto 5
+3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2)
+4 GOTO 100
+5 S = PARM(2)*TOT("water")
+##-----------------Dissolution and precipitation options---------------------##
+100  if (PARM(4) = 0) then  goto 1000 else goto 110 
+110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # 
+150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction
+200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction#
+##------------------Kinetic calculation---------------------##
+        #Parameters
+1000 Aa = 5e7 #mol.m-2.s-1
+1001 An = 0.1	#mol.m-2.s-1 
+1002 Ab = 7.5e-5 #mol.m-2.s-1
+1003 Ea = 63000 #J.mol-1
+1004 En = 58500	#J.mol-1
+1005 Eb = 58000	#J.mol-1
+1006 R =  8.314 #J.deg-1.mol-1
+1008 na = 1.0
+1009 nb = -0.4
+1011 Sig = 1
+		#rate equations
+2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na )* S
+2001 rplusn = An* (exp(-En/ (R * Tk))) * S
+2002 rplusb = Ab* (exp(-Eb/ (R * Tk)))*(act("H+")^nb )* S
+2009 rplus = rplusa + rplusn +rplusb
+3000 rate = rplus * (1 - (SR("NaAlSiO4")^(1/Sig)))
+4000 moles = rate * time
+5000 save moles
+-end
+
+Nontronite-Ca# Ca.175Fe2Al.35Si3.65H2O12; M 424.7 g/mol # listed as SMECTITE in DB part 2
+-start
+1 name$ = "Nontronite-Ca"
+2 if (PARM(1) = 0) then  goto 3 else goto 5
+3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$))  else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2)
+4 GOTO 100
+5 S = PARM(2)*TOT("water")
+##----------------- Dissolution only or precipitation only option---------------------##
+100  if (PARM(4) = 0) then  goto 1000 else goto 110 
+110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # 
+150 if (SR (name$) < 1) Then GoTo 5000 else goto 1000# warning no dissolution reaction
+200 if (SR (name$) > 1) Then GoTo 5000 else goto 1000 # warning no precipitation reaction#
+##------------------Kinetic calculation---------------------##
+        #Parameters
+1000 Aa = 1.66e-3 #mol.m-2.s-1
+1001 An = 9.0e-10	#mol.m-2.s-1 
+1002 Ab = 1.5e-9 #mol.m-2.s-1
+1003 Ea = 50798 #J.mol-1
+1004 En = 30000	#J.mol-1
+1005 Eb = 48000	#J.mol-1
+1006 R =  8.314 #J.deg-1.mol-1
+1008 na = 0.55
+1010 nb = -0.3
+1011 Sig = 3.65
+		#rate equations
+2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na )* S
+2001 rplusn = An* (exp(-En/ (R * Tk))) * S
+2002 rplusb = Ab* (exp(-Eb/ (R * Tk)))* (act("H+")^nb) * S 
+2009 rplus = rplusa + rplusn + rplusb
+3000 rate = rplus * (1 - (SR("Nontronite-Ca")^(1/Sig)))
+4000 moles = rate * time
+5000 save moles
+-end
+
+Nontronite-K# K.35Fe2Al.35Si3.65H2O12; M 431.3 g/mol # listed as SMECTITE in DB part 2
+-start
+1 name$ = "Nontronite-K"
+2 if (PARM(1) = 0) then  goto 3 else goto 5
+3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$))  else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2)
+4 GOTO 100
+5 S = PARM(2)*TOT("water")
+##----------------- Dissolution only or precipitation only option---------------------##
+100  if (PARM(4) = 0) then  goto 1000 else goto 110 
+110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # 
+150 if (SR (name$) < 1) Then GoTo 5000 else goto 1000# warning no dissolution reaction
+200 if (SR (name$) > 1) Then GoTo 5000 else goto 1000 # warning no precipitation reaction#
+##------------------Kinetic calculation---------------------##
+        #Parameters
+1000 Aa = 1.66e-3 #mol.m-2.s-1
+1001 An = 9.0e-10	#mol.m-2.s-1 
+1002 Ab = 1.5e-9 #mol.m-2.s-1
+1003 Ea = 50798 #J.mol-1
+1004 En = 30000	#J.mol-1
+1005 Eb = 48000	#J.mol-1
+1006 R =  8.314 #J.deg-1.mol-1
+1008 na = 0.55
+1010 nb = -0.3
+1011 Sig = 3.65
+		#rate equations
+2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na )* S
+2001 rplusn = An* (exp(-En/ (R * Tk))) * S
+2002 rplusb = Ab* (exp(-Eb/ (R * Tk)))* (act("H+")^nb) * S 
+2009 rplus = rplusa + rplusn + rplusb
+3000 rate = rplus * (1 - (SR("Nontronite-K")^(1/Sig)))
+4000 moles = rate * time
+5000 save moles
+-end
+
+Nontronite-Mg# Mg.175Fe2Al.35Si3.65H2O12; M 421.9 g/mol # listed as SMECTITE in DB part 2
+-start
+1 name$ = "Nontronite-Mg"
+2 if (PARM(1) = 0) then  goto 3 else goto 5
+3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$))  else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2)
+4 GOTO 100
+5 S = PARM(2)*TOT("water")
+##----------------- Dissolution only or precipitation only option---------------------##
+100  if (PARM(4) = 0) then  goto 1000 else goto 110 
+110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # 
+150 if (SR (name$) < 1) Then GoTo 5000 else goto 1000# warning no dissolution reaction
+200 if (SR (name$) > 1) Then GoTo 5000 else goto 1000 # warning no precipitation reaction#
+##------------------Kinetic calculation---------------------##
+        #Parameters
+1000 Aa = 1.66e-3 #mol.m-2.s-1
+1001 An = 9.0e-10	#mol.m-2.s-1 
+1002 Ab = 1.5e-9 #mol.m-2.s-1
+1003 Ea = 50798 #J.mol-1
+1004 En = 30000	#J.mol-1
+1005 Eb = 48000	#J.mol-1
+1006 R =  8.314 #J.deg-1.mol-1
+1008 na = 0.55
+1010 nb = -0.3
+1011 Sig = 3.65
+		#rate equations
+2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na )* S
+2001 rplusn = An* (exp(-En/ (R * Tk))) * S
+2002 rplusb = Ab* (exp(-Eb/ (R * Tk)))* (act("H+")^nb) * S 
+2009 rplus = rplusa + rplusn + rplusb
+3000 rate = rplus * (1 - (SR("Nontronite-Mg")^(1/Sig)))
+4000 moles = rate * time
+5000 save moles
+-end
+
+Nontronite-Na# Na.35Fe2Al.35Si3.65H2O12; M 425.7 g/mol # listed as SMECTITE in DB part 2
+-start
+1 name$ = "Nontronite-Na"
+2 if (PARM(1) = 0) then  goto 3 else goto 5
+3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$))  else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2)
+4 GOTO 100
+5 S = PARM(2)*TOT("water")
+##----------------- Dissolution only or precipitation only option---------------------##
+100  if (PARM(4) = 0) then  goto 1000 else goto 110 
+110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # 
+150 if (SR (name$) < 1) Then GoTo 5000 else goto 1000# warning no dissolution reaction
+200 if (SR (name$) > 1) Then GoTo 5000 else goto 1000 # warning no precipitation reaction#
+##------------------Kinetic calculation---------------------##
+        #Parameters
+1000 Aa = 1.66e-3 #mol.m-2.s-1
+1001 An = 9.0e-10	#mol.m-2.s-1 
+1002 Ab = 1.5e-9 #mol.m-2.s-1
+1003 Ea = 50798 #J.mol-1
+1004 En = 30000	#J.mol-1
+1005 Eb = 48000	#J.mol-1
+1006 R =  8.314 #J.deg-1.mol-1
+1008 na = 0.55
+1010 nb = -0.3
+1011 Sig = 3.65
+		#rate equations
+2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na )* S
+2001 rplusn = An* (exp(-En/ (R * Tk))) * S
+2002 rplusb = Ab* (exp(-Eb/ (R * Tk)))* (act("H+")^nb) * S 
+2009 rplus = rplusa + rplusn + rplusb
+3000 rate = rplus * (1 - (SR("Nontronite-Na")^(1/Sig)))
+4000 moles = rate * time
+5000 save moles
+-end
+
+Oligoclase_ss#Ca0.186Na0.814Al1.186Si2.814O8, M 265.2 g/mol
+-start
+2 if (PARM(1) = 0) then  goto 3 else goto 5
+3 if PARM(3) = 0 then S = PARM(2) * m * 265.2 else S = m0 * ((m/m0)^(2/3)) * 265.2 * PARM(2)
+4 GOTO 1000
+5 S = PARM(2)*TOT("water")
+10 SR_Oligoclase=(SR ("Albite")*0.814)*(SR ("Anorthite")*0.186)
+##-----------------Dissolution and precipitation options---------------------##
+100  if (PARM(4) = 0) then  goto 1000 else goto 110 
+110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # 
+150 If (SR_Oligoclase < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction
+200 If (SR_Oligoclase > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction#
+##------------------Kinetic calculation---------------------##
+        #Parameters
+1000 Aa = 6.8	#mol.m-2.s-1
+1001 An = 0.2	#mol.m-2.s-1 
+1002 Ab = 1.5e-5 #mol.m-2.s-1
+1003 Ea = 58000  #J.mol-1
+1004 En = 60000	#J.mol-1
+1005 Eb = 50000	#J.mol-1
+1006 R = 8.314 #J.deg-1.mol-1
+1008 na = 0.38
+1010 nb = -0.35
+1011 Sig = 2.814
+		#rate equations
+2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na )* S
+2001 rplusn = An* (exp(-En/ (R * Tk))) * S
+2002 rplusb = Ab* (exp(-Eb/ (R * Tk)))* (act("H+")^nb) * S 
+2009 rplus = rplusa + rplusn + rplusb
+3000 rate = rplus * (1 - (SR_Oligoclase^(1/Sig)))
+4000 moles = rate * time
+5000 save moles
+-end
+
+Olivine_ss#Mg1.8Fe0.2SiO4;M   147.31 g/mol   
+-start
+   2 if (PARM(1) = 0) then  goto 3 else goto 5
+   3 if PARM(3) = 0 then S = PARM(2) * m * 147.31 else S = m0 * ((m/m0)^(2/3)) * 113.4 * PARM(2)
+   4 GOTO 1000
+   5 S = PARM(2)*TOT("water")
+10 SR_Olivine=(SR ("Forsterite")*0.9)*(SR ("Fayalite")*0.1)
+##-----------------Dissolution and precipitation options---------------------##
+100  if (PARM(4) = 0) then  goto 1000 else goto 110 
+110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # 
+150 If (SR_Olivine < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction
+200 If (SR_Olivine > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction#
+##------------------Kinetic calculation---------------------##
+        #Parameters
+1000 Aa  =14.8e4# mol.m-2.s-1 # Forsterite rate!
+1001 Ab  =220# mol.m-2.s-1  # Forsterite rate!
+1002 Ea  =70400# J/mol
+1003 Eb  =60900# J/mol
+1004 R =  8.314 #J.deg-1.mol-1
+1006 Sig = 1   
+1007 na = 0.44
+1008 nb = 0.22
+#Rate Equation
+2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na)* S
+2002 rplusb = Ab* (exp(-Eb/ (R * Tk)))* (act("H+")^nb) * S
+2009 rplus = rplusa + rplusb
+3000 rate = rplus * (1 - (SR_Olivine^(1/Sig)))
+4000 moles = rate * time
+5000 save moles
+-end
+
+Paragonite # NaAl3Si3O10(OH)2
+-start
+1 name$ = "Paragonite"
+2 if (PARM(1) = 0) then  goto 3 else goto 5
+3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2)
+4 GOTO 100
+5 S = PARM(2)*TOT("water")
+##-----------------Dissolution and precipitation options---------------------##
+100  if (PARM(4) = 0) then  goto 1000 else goto 110 
+110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # 
+150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction
+200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction#
+##------------------Kinetic calculation---------------------##
+        #Parameters
+1000 Aa = 7.3e-4 #mol.m-2.s-1
+1001 An = 3.48e-3	#mol.m-2.s-1 
+1002 Ab = 6.0e-8 #mol.m-2.s-1
+1003 Ea = 50000 #J.mol-1
+1004 En = 70000	#J.mol-1
+1005 Eb = 74000	#J.mol-1
+1006 R =  8.314 #J.deg-1.mol-1
+1008 na = 0.55
+1009 nb = -0.6
+1011 Sig = 3
+		#rate equations
+2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na )* S
+2001 rplusn = An* (exp(-En/ (R * Tk))) * S
+2002 rplusb = Ab* (exp(-Eb/ (R * Tk)))*(act("H+")^nb )* S
+2009 rplus = rplusa + rplusn +rplusb
+3000 rate = rplus * (1 - (SR("Paragonite")^(1/Sig)))
+4000 moles = rate * time
+5000 save moles
+-end
+
+Pargasite #NaCa2Al3Mg4Si6O22(OH)2, M 835.814 g/mol, kinetic parameters from glaucophane in DB P1
+-start
+1 name$ = "Pargasite"
+2 if (PARM(1) = 0) then  goto 3 else goto 5
+3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2)
+4 GOTO 100
+5 S = PARM(2)*TOT("water")
+##----------------- Dissolution only or precipitation only option---------------------##
+100  if (PARM(4) = 0) then  goto 1000 else goto 110 
+110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # 
+150 if (SR (name$) < 1) Then GoTo 5000 else goto 1000# warning no dissolution reaction
+200 if (SR (name$) > 1) Then GoTo 5000 else goto 1000 # warning no precipitation reaction#
+##------------------Kinetic calculation---------------------##
+		# parameters
+1000 Aa = 3.327e8 #mol.m-2.s-1
+1001 Ab = 5000 #mol.m-2.s-1
+1002 Ea = 85000 #J.mol-1
+1003 Eb = 94400 #J.mol-1
+1004 R =  8.314 #J.deg-1.mol-1
+1005 na = 0.7
+1006 nb = -0.12
+1007 Sig = 6
+		#rate equations
+2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na )* S
+2001 rplusb = Ab* (exp(-Eb/ (R * Tk)))*(act("H+")^nb )* S
+2010 rplus = rplusa + rplusb
+3000 rate = rplus * (1 - (SR("Pargasite")^(1/Sig)))
+4000 moles = rate * time
+5000 save moles
+-end
+
+Phlogopite	#KAlMg3Si3O10(OH)2; M 417.25
+-start
+1 name$ = "Phlogopite"
+2 if (PARM(1) = 0) then  goto 3 else goto 5
+3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2)
+4 GOTO 100
+5 S = PARM(2)*TOT("water")
+##----------------- Dissolution only or precipitation only option---------------------##
+100  if (PARM(4) = 0) then  goto 1000 else goto 110 
+110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # 
+150 if (SR (name$) < 1) Then GoTo 5000 else goto 1000# warning no dissolution reaction
+200 if (SR (name$) > 1) Then GoTo 5000 else goto 1000 # warning no precipitation reaction#
+##------------------Kinetic calculation---------------------##
+		# parameters
+1000 Aa = 5.90e-7 #mol.m-2.s-1
+1001 An = 5e-9 #mol.m-2.s-1
+1002 Ab = 4e-10 #mol.m-2.s-1
+1003 Ea = 18200    #J.mol-1
+1004 En = 22000    #J.mol-1
+1005 Eb = 25500    #J.mol-1
+1006 R =  8.314    #J.deg-1.mol-1
+1007 ACTI = ACT ("H+")
+1008 na = 0.5
+1009 nb = -0.16
+1010 Sig = 3
+		#rate equation
+2000 rplusa = Aa * ACTI^na  * exp(-Ea/ (R * Tk)) * S
+2001 rplusn = An * exp(-En/ (R * Tk)) * S
+2002 rplusb = Ab * ACTI^nb  * exp(-Eb/ (R * Tk)) * S
+2003 rplus = rplusa + rplusn + rplusb
+3000 rate = rplus * (1 - (SR ("Phlogopite")^(1/Sig)))
+4000 moles = rate * time
+5000 save moles
+-end
+
+Prehnite#Ca2Al2Si3O10(OH)2 ;M 415.1 g/mol
+-start
+1 name$ = "Prehnite"
+2 if (PARM(1) = 0) then  goto 3 else goto 5
+3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2)
+4 GOTO 100
+5 S = PARM(2)*TOT("water")
+##----------------- Dissolution only or precipitation only option---------------------##
+100  if (PARM(4) = 0) then  goto 1000 else goto 110 
+110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # 
+150 if (SR (name$) < 1) Then GoTo 5000 else goto 1000# warning no dissolution reaction
+200 if (SR (name$) > 1) Then GoTo 5000 else goto 1000 # warning no precipitation reaction#
+##------------------Kinetic calculation---------------------##
+		# parameters
+1000 Aa = 1.30e3 #mol.m-2.s-1 
+1001 An = 1.0 #mol.m-2.s-1
+1002 Ab = 1.53e1 #mol.m-2.s-1  
+1003 Ea = 77000 #J.mol-1
+1004 En = 80000 #J.mol-1
+1005 Eb = 80000 #J.mol-1
+1006 R =  8.314 #J.deg-1.mol-1
+1007 ACTI = act("H+")
+1008 na = 0.35
+1009 nb = -0.075
+1010 Sig = 3
+		#rate equations 
+2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(ACTI^na )* S
+2002 rplusn = An* (exp(-En/ (R * Tk)))* S
+2003 rplusb = Ab* (exp(-Eb/ (R * Tk)))*(ACTI^nb )* S
+2009 rplus = rplusa + rplusn + rplusb
+3000 rate = rplus * (1 - (SR("Prehnite")^(1/Sig)))
+4000 moles = rate * time
+5000 save moles
+-end
+
+Pyrophyllite#Al2Si4O10(OH)2, M 363.908 g/mol
+-start
+1 name$ = "Pyrophyllite"
+2 if (PARM(1) = 0) then  goto 3 else goto 5
+3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$))  else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2)
+4 GOTO 100
+5 S = PARM(2)*TOT("water")
+##----------------- Dissolution only or precipitation only option---------------------##
+100  if (PARM(4) = 0) then  goto 1000 else goto 110 
+110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # 
+150 if (SR (name$) < 1) Then GoTo 5000 else goto 1000# warning no dissolution reaction
+200 if (SR (name$) > 1) Then GoTo 5000 else goto 1000 # warning no precipitation reaction#
+##------------------Kinetic calculation---------------------##
+        #Parameters
+1000 Aa = 1.60e4 #mol.m-2.s-1
+1001 An = 1.5e-1	#mol.m-2.s-1 
+1002 Ab = 2.0e-8 #mol.m-2.s-1
+1003 Ea = 73000 #J.mol-1
+1004 En = 67000	#J.mol-1
+1005 Eb = 61000	#J.mol-1
+1006 R =  8.314 #J.deg-1.mol-1
+1008 na = 0.7
+1010 nb = -0.7
+1011 Sig = 4
+		#rate equations
+2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na )* S
+2001 rplusn = An* (exp(-En/ (R * Tk))) * S
+2002 rplusb = Ab* (exp(-Eb/ (R * Tk)))* (act("H+")^nb) * S 
+2009 rplus = rplusa + rplusn + rplusb
+3000 rate = rplus * (1 - (SR("Pyrophyllite")^(1/Sig)))
+4000 moles = rate * time
+5000 save moles
+-end
+
+Quartz#SiO2; M 60.08 g/mol
+-start
+1 name$ = "Quartz"
+2 if (PARM(1) = 0) then  goto 3 else goto 5
+3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2)
+4 GOTO 100
+5 S = PARM(2)*TOT("water")
+##----------------- Dissolution only or precipitation only option---------------------##
+100  if (PARM(4) = 0) then  goto 1000 else goto 110 
+110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # 
+150 if (SR (name$) < 1) Then GoTo 5000 else goto 1000# warning no dissolution reaction
+200 if (SR (name$) > 1) Then GoTo 5000 else goto 1000 # warning no precipitation reaction
+##------------------Kinetic calculation---------------------##
+		#Parameters
+1000 Aa = 4.03e-4#mol/m2/s
+1001 Ab = 0.105#mol/m2/s 
+1002 na = 0.309
+1003 nb = -0.41 
+1004 Ea = 45600 
+1005 Eb = 80000  
+1006 R =  8.314 #J.deg-1.mol-1
+1007 ACTI = act("H+")
+1009 Sig = 1
+		#rate equations
+2002 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(ACTI^na)* S
+2003 rplusb = Ab* (exp(-Eb/ (R * Tk)))*(ACTI^nb)* S
+2009 rplus = rplusa + rplusb
+3000 rate = rplus * (1 - (SR("Quartz")^(1/Sig)))
+4000 moles = rate * time
+5000 save moles
+-end
+
+Riebeckite_ss#Na2Fe5Si8O22(OH)2, M 935.877 g/mol, kinetic parameters from tremolite
+-start
+2 if (PARM(1) = 0) then  goto 3 else goto 5
+3 if PARM(3) = 0 then S = PARM(2) * m * 935.877 else S = m0 * ((m/m0)^(2/3)) * 935.877 * PARM(2)
+4 GOTO 1000
+5 S = PARM(2)*TOT("water")
+10 SR_Riebeckite =((SR ("Wollastonite")*1)*(SR ("Jadeite")*2))*(SR ("Sillimanite")*(-2))
+##-----------------Dissolution and precipitation options---------------------##
+100  if (PARM(4) = 0) then  goto 1000 else goto 110 
+110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # 
+150 If (SR_Riebeckite < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction
+200 If (SR_Riebeckite > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction#
+##------------------Kinetic calculation---------------------##
+        #Parameters
+1000 Aa = 3.0e-3   #mol.m-2.s-1
+1001 An = 2.0e-5 #mol.m-2.s-1
+1002 Ea = 50000  #J.mol-1
+1003 En = 48000  #J.mol-1
+1004 R =  8.314 #J.deg-1.mol-1
+1005 n = 0.22
+1006 Sig = 8
+		#rate equations
+2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^n )* S
+2001 rplusn = An* (exp(-En/ (R * Tk)))* S
+2010 rplus = rplusa + rplusn
+3000 rate = rplus * (1 - (SR_Riebeckite^(1/Sig)))
+4000 moles = rate * time
+5000 save moles
+-end
+
+Sanidine_high #KAlSi3O8; M 278.33 g/mol, kinetic parameters from K-feldspar in DB P1
+-start
+1 name$ = "Sanidine_high"
+2 if (PARM(1) = 0) then  goto 3 else goto 5
+3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2)
+4 GOTO 100
+5 S = PARM(2)*TOT("water")
+##-----------------Dissolution and precipitation options---------------------##
+100  if (PARM(4) = 0) then  goto 1000 else goto 110 
+110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # 
+150 if (SR (name$) < 1) Then GoTo 5000 else goto 1000# warning no dissolution reaction
+200 if (SR (name$) > 1) Then GoTo 5000 else goto 1000 # warning no precipitation reaction#
+##------------------Kinetic calculation---------------------##
+		#Parameters
+1000 Aa = 0.05	# mol.m-2.s-1 
+1001 An = 1.08e-2	# mol.m-2.s-1
+1002 Ab = 1.2e-10	# mol.m-2.s-1
+1003 Ea = 51700   # J/mol
+1004 En = 60000   # J/mol
+1005 Eb = 62195   # J/mol 
+1006 R = 8.314 #J.deg-1.mol-1
+1007 ACTI = act("H+") #
+1008 Sig = 3
+1009 nA = 0.45
+1010 nb = -0.75
+		#Rate Equation
+3000 rplusa = Aa * ACTI^nA * exp (-Ea/ (R * Tk)) * S
+3001 rplusn = An * exp (-En/ (R * Tk)) * S
+3002 rplusb = Ab* (exp(-Eb/ (R * Tk)))* ACTI^(nC) * S
+3003 rplus = rplusa + rplusn + rplusb
+4000 rate = rplus * (1 - SR("Sanidine_high")^(1/Sig))
+5000 moles = rate * time
+6000 save moles
+-end
+
+Saponite-Fe-Ca#Ca.175Fe3Al.35Si3.65O10(OH)2; M 480.5 g/mol
+-start
+1 name$ = "Saponite-Fe-Ca"
+2 if (PARM(1) = 0) then  goto 3 else goto 5
+3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$))  else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2)
+4 GOTO 100
+5 S = PARM(2)*TOT("water")
+##-----------------Dissolution and precipitation options---------------------##
+100  if (PARM(4) = 0) then  goto 1000 else goto 110 
+110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # 
+150 if (SR (name$) < 1) Then GoTo 5000 else goto 1000# warning no dissolution reaction
+200 if (SR (name$) > 1) Then GoTo 5000 else goto 1000 # warning no precipitation reaction#
+##------------------Kinetic calculation---------------------##
+        #Parameters
+1000 Aa = 1.66e-3 #mol.m-2.s-1
+1001 An = 9.0e-10	#mol.m-2.s-1 
+1002 Ab = 1.5e-9 #mol.m-2.s-1
+1003 Ea = 50798 #J.mol-1
+1004 En = 30000	#J.mol-1
+1005 Eb = 48000	#J.mol-1
+1006 R =  8.314 #J.deg-1.mol-1
+1008 na = 0.55
+1010 nb = -0.3
+1011 Sig = 3.65
+		#rate equations
+2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na )* S
+2001 rplusn = An* (exp(-En/ (R * Tk))) * S
+2002 rplusb = Ab* (exp(-Eb/ (R * Tk)))* (act("H+")^nb) * S 
+2009 rplus = rplusa + rplusn + rplusb
+3000 rate = rplus * (1 - (SR("Saponite-Fe-Ca")^(1/Sig)))
+4000 moles = rate * time
+5000 save moles
+-end
+
+Saponite-Fe-Fe#Fe3.175Al.35Si3.65O10(OH)2; M 483.3  g/mol
+-start
+1 name$ = "Saponite-Fe-Fe"
+2 if (PARM(1) = 0) then  goto 3 else goto 5
+3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$))  else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2)
+4 GOTO 100
+5 S = PARM(2)*TOT("water")
+##-----------------Dissolution and precipitation options---------------------##
+100  if (PARM(4) = 0) then  goto 1000 else goto 110 
+110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # 
+150 if (SR (name$) < 1) Then GoTo 5000 else goto 1000# warning no dissolution reaction
+200 if (SR (name$) > 1) Then GoTo 5000 else goto 1000 # warning no precipitation reaction#
+##------------------Kinetic calculation---------------------##
+        #Parameters
+1000 Aa = 1.66e-3 #mol.m-2.s-1
+1001 An = 9.0e-10	#mol.m-2.s-1 
+1002 Ab = 1.5e-9 #mol.m-2.s-1
+1003 Ea = 50798 #J.mol-1
+1004 En = 30000	#J.mol-1
+1005 Eb = 48000	#J.mol-1
+1006 R =  8.314 #J.deg-1.mol-1
+1008 na = 0.55
+1010 nb = -0.3
+1011 Sig = 3.65
+		#rate equations
+2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na )* S
+2001 rplusn = An* (exp(-En/ (R * Tk))) * S
+2002 rplusb = Ab* (exp(-Eb/ (R * Tk)))* (act("H+")^nb) * S 
+2009 rplus = rplusa + rplusn + rplusb
+3000 rate = rplus * (1 - (SR("Saponite-Fe-Fe")^(1/Sig)))
+4000 moles = rate * time
+5000 save moles
+-end
+
+Saponite-Fe-K#K.35Fe3Al.35Si3.65O10(OH)2; M 487.2  g/mol
+-start
+1 name$ = "Saponite-Fe-K"
+2 if (PARM(1) = 0) then  goto 3 else goto 5
+3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$))  else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2)
+4 GOTO 100
+5 S = PARM(2)*TOT("water")
+##----------------- Dissolution and precipitation options---------------------##
+100  if (PARM(4) = 0) then  goto 1000 else goto 110 
+110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # 
+150 if (SR (name$) < 1) Then GoTo 5000 else goto 1000# warning no dissolution reaction
+200 if (SR (name$) > 1) Then GoTo 5000 else goto 1000 # warning no precipitation reaction#
+##------------------Kinetic calculation---------------------##
+        #Parameters
+1000 Aa = 1.66e-3 #mol.m-2.s-1
+1001 An = 9.0e-10	#mol.m-2.s-1 
+1002 Ab = 1.5e-9 #mol.m-2.s-1
+1003 Ea = 50798 #J.mol-1
+1004 En = 30000	#J.mol-1
+1005 Eb = 48000	#J.mol-1
+1006 R =  8.314 #J.deg-1.mol-1
+1008 na = 0.55
+1010 nb = -0.3
+1011 Sig = 3.65
+		#rate equations
+2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na )* S
+2001 rplusn = An* (exp(-En/ (R * Tk))) * S
+2002 rplusb = Ab* (exp(-Eb/ (R * Tk)))* (act("H+")^nb) * S 
+2009 rplus = rplusa + rplusn + rplusb
+3000 rate = rplus * (1 - (SR("Saponite-Fe-K")^(1/Sig)))
+4000 moles = rate * time
+5000 save moles
+-end
+
+Saponite-Fe-Mg#Mg.175Fe3Al.35Si3.65O10(OH)2 ; M 477.7  g/mol
+-start
+1 name$ = "Saponite-Fe-Mg"
+2 if (PARM(1) = 0) then  goto 3 else goto 5
+3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$))  else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2)
+4 GOTO 100
+5 S = PARM(2)*TOT("water")
+##----------------- Dissolution and precipitation options---------------------##
+100  if (PARM(4) = 0) then  goto 1000 else goto 110 
+110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # 
+150 if (SR (name$) < 1) Then GoTo 5000 else goto 1000# warning no dissolution reaction
+200 if (SR (name$) > 1) Then GoTo 5000 else goto 1000 # warning no precipitation reaction#
+##------------------Kinetic calculation---------------------##
+        #Parameters
+1000 Aa = 1.66e-3 #mol.m-2.s-1
+1001 An = 9.0e-10	#mol.m-2.s-1 
+1002 Ab = 1.5e-9 #mol.m-2.s-1
+1003 Ea = 50798 #J.mol-1
+1004 En = 30000	#J.mol-1
+1005 Eb = 48000	#J.mol-1
+1006 R = 8.314 #J.deg-1.mol-1
+1008 na = 0.55
+1010 nb = -0.3
+1011 Sig = 3.65
+		#rate equations
+2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na )* S
+2001 rplusn = An* (exp(-En/ (R * Tk))) * S
+2002 rplusb = Ab* (exp(-Eb/ (R * Tk)))* (act("H+")^nb) * S 
+2009 rplus = rplusa + rplusn + rplusb
+3000 rate = rplus * (1 - (SR("Saponite-Fe-Mg")^(1/Sig)))
+4000 moles = rate * time
+5000 save moles
+-end
+
+Saponite-Fe-Na#Na.35Fe3Al.35Si3.65O10(OH)2; M 481.5  g/mol
+-start
+1 name$ = "Saponite-Fe-Na"
+2 if (PARM(1) = 0) then  goto 3 else goto 5
+3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$))  else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2)
+4 GOTO 100
+5 S = PARM(2)*TOT("water")
+##----------------- Dissolution and precipitation options---------------------##
+100  if (PARM(4) = 0) then  goto 1000 else goto 110 
+110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # 
+150 if (SR (name$) < 1) Then GoTo 5000 else goto 1000# warning no dissolution reaction
+200 if (SR (name$) > 1) Then GoTo 5000 else goto 1000 # warning no precipitation reaction#
+##------------------Kinetic calculation---------------------##
+        #Parameters
+1000 Aa = 1.66e-3 #mol.m-2.s-1
+1001 An = 9.0e-10	#mol.m-2.s-1 
+1002 Ab = 1.5e-9 #mol.m-2.s-1
+1003 Ea = 50798 #J.mol-1
+1004 En = 30000	#J.mol-1
+1005 Eb = 48000	#J.mol-1
+1006 R =  8.314 #J.deg-1.mol-1
+1008 na = 0.55
+1010 nb = -0.3
+1011 Sig = 3.65
+		#rate equations
+2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na )* S
+2001 rplusn = An* (exp(-En/ (R * Tk))) * S
+2002 rplusb = Ab* (exp(-Eb/ (R * Tk)))* (act("H+")^nb) * S 
+2009 rplus = rplusa + rplusn + rplusb
+3000 rate = rplus * (1 - (SR("Saponite-Fe-Na")^(1/Sig)))
+4000 moles = rate * time
+5000 save moles
+-end
+
+Saponite-Mg-Ca#Ca.175Mg3Al.35Si3.65O10(OH)2 ; M 385.9  g/mol
+-start
+1 name$ = "Saponite-Mg-Ca"
+2 if (PARM(1) = 0) then  goto 3 else goto 5
+3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$))  else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2)
+4 GOTO 100
+5 S = PARM(2)*TOT("water")
+##----------------- Dissolution and precipitation options---------------------##
+100  if (PARM(4) = 0) then  goto 1000 else goto 110 
+110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # 
+150 if (SR (name$) < 1) Then GoTo 5000 else goto 1000# warning no dissolution reaction
+200 if (SR (name$) > 1) Then GoTo 5000 else goto 1000 # warning no precipitation reaction#
+##------------------Kinetic calculation---------------------##
+        #Parameters
+1000 Aa = 1.66e-3 #mol.m-2.s-1
+1001 An = 9.0e-10	#mol.m-2.s-1 
+1002 Ab = 1.5e-9 #mol.m-2.s-1
+1003 Ea = 50798 #J.mol-1
+1004 En = 30000	#J.mol-1
+1005 Eb = 48000	#J.mol-1
+1006 R =  8.314 #J.deg-1.mol-1
+1008 na = 0.55
+1010 nb = -0.3
+1011 Sig = 3.65
+		#rate equations
+2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na )* S
+2001 rplusn = An* (exp(-En/ (R * Tk))) * S
+2002 rplusb = Ab* (exp(-Eb/ (R * Tk)))* (act("H+")^nb) * S 
+2009 rplus = rplusa + rplusn + rplusb
+3000 rate = rplus * (1 - (SR("Saponite-Mg-Ca")^(1/Sig)))
+4000 moles = rate * time
+5000 save moles
+-end
+
+Saponite-Mg-Fe#Fe.175Mg3Al.35Si3.65O10(OH)2 ; M 388.6 g/mol
+-start
+1 name$ = "Saponite-Mg-Fe"
+2 if (PARM(1) = 0) then  goto 3 else goto 5
+3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$))  else S = ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2)
+4 GOTO 100
+5 S = PARM(2)*TOT("water")
+##----------------- Dissolution and precipitation options---------------------##
+100  if (PARM(4) = 0) then  goto 1000 else goto 110 
+110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # 
+150 if (SR (name$) < 1) Then GoTo 5000 else goto 1000# warning no dissolution reaction
+200 if (SR (name$) > 1) Then GoTo 5000 else goto 1000 # warning no precipitation reaction#
+##------------------Kinetic calculation---------------------##
+        #Parameters
+1000 Aa = 1.66e-3 #mol.m-2.s-1
+1001 An = 9.0e-10	#mol.m-2.s-1 
+1002 Ab = 1.5e-9 #mol.m-2.s-1
+1003 Ea = 50798 #J.mol-1
+1004 En = 30000	#J.mol-1
+1005 Eb = 48000	#J.mol-1
+1006 R =  8.314 #J.deg-1.mol-1
+1008 na = 0.55
+1010 nb = -0.3
+1011 Sig = 3.65
+		#rate equations
+2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na )* S
+2001 rplusn = An* (exp(-En/ (R * Tk))) * S
+2002 rplusb = Ab* (exp(-Eb/ (R * Tk)))* (act("H+")^nb) * S 
+2009 rplus = rplusa + rplusn + rplusb
+3000 rate = rplus * (1 - (SR("Saponite-Mg-Fe")^(1/Sig)))
+4000 moles = rate * time
+5000 save moles
+-end
+
+Saponite-Mg-K#K.35Mg3Al.35Si3.65O10(OH)2 ; M 392.6 g/mol
+-start
+1 name$ = "Saponite-Mg-K"
+2 if (PARM(1) = 0) then  goto 3 else goto 5
+3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$))  else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2)
+4 GOTO 100
+5 S = PARM(2)*TOT("water")
+##----------------- Dissolution and precipitation options---------------------##
+100  if (PARM(4) = 0) then  goto 1000 else goto 110 
+110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # 
+150 if (SR (name$) < 1) Then GoTo 5000 else goto 1000# warning no dissolution reaction
+200 if (SR (name$) > 1) Then GoTo 5000 else goto 1000 # warning no precipitation reaction#
+##------------------Kinetic calculation---------------------##
+        #Parameters
+1000 Aa = 1.66e-3 #mol.m-2.s-1
+1001 An = 9.0e-10	#mol.m-2.s-1 
+1002 Ab = 1.5e-9 #mol.m-2.s-1
+1003 Ea = 50798 #J.mol-1
+1004 En = 30000	#J.mol-1
+1005 Eb = 48000	#J.mol-1
+1006 R =  8.314 #J.deg-1.mol-1
+1008 na = 0.55
+1010 nb = -0.3
+1011 Sig = 3.65
+		#rate equations
+2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na )* S
+2001 rplusn = An* (exp(-En/ (R * Tk))) * S
+2002 rplusb = Ab* (exp(-Eb/ (R * Tk)))* (act("H+")^nb) * S 
+2009 rplus = rplusa + rplusn + rplusb
+3000 rate = rplus * (1 - (SR("Saponite-Mg-K")^(1/Sig)))
+4000 moles = rate * time
+5000 save moles
+-end
+
+Saponite-Mg-Mg#Mg3.175Al.35Si3.65O10(OH)2  ; M 383.0 g/mol
+-start
+1 name$ = "Saponite-Mg-Mg"
+2 if (PARM(1) = 0) then  goto 3 else goto 5
+3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$))  else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2)
+4 GOTO 100
+5 S = PARM(2)*TOT("water")
+##----------------- Dissolution and precipitation options---------------------##
+100  if (PARM(4) = 0) then  goto 1000 else goto 110 
+110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # 
+150 if (SR (name$) < 1) Then GoTo 5000 else goto 1000# warning no dissolution reaction
+200 if (SR (name$) > 1) Then GoTo 5000 else goto 1000 # warning no precipitation reaction#
+##------------------Kinetic calculation---------------------##
+        #Parameters
+1000 Aa = 1.66e-3 #mol.m-2.s-1
+1001 An = 9.0e-10	#mol.m-2.s-1 
+1002 Ab = 1.5e-9 #mol.m-2.s-1
+1003 Ea = 50798 #J.mol-1
+1004 En = 30000	#J.mol-1
+1005 Eb = 48000	#J.mol-1
+1006 R =  8.314 #J.deg-1.mol-1
+1008 na = 0.55
+1010 nb = -0.3
+1011 Sig = 3.65
+		#rate equations
+2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na )* S
+2001 rplusn = An* (exp(-En/ (R * Tk))) * S
+2002 rplusb = Ab* (exp(-Eb/ (R * Tk)))* (act("H+")^nb) * S 
+2009 rplus = rplusa + rplusn + rplusb
+3000 rate = rplus * (1 - (SR("Saponite-Mg-Mg")^(1/Sig)))
+4000 moles = rate * time
+5000 save moles
+-end
+
+Saponite-Mg-Na#Na.35Mg3Al.35Si3.65O10(OH)2; M 386.9 g/mol
+-start
+1 name$ = "Saponite-Mg-Na"
+2 if (PARM(1) = 0) then  goto 3 else goto 5
+3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$))  else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2)
+4 GOTO 100
+5 S = PARM(2)*TOT("water")
+##----------------- Dissolution and precipitation options---------------------##
+100  if (PARM(4) = 0) then  goto 1000 else goto 110 
+110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # 
+150 if (SR (name$) < 1) Then GoTo 5000 else goto 1000# warning no dissolution reaction
+200 if (SR (name$) > 1) Then GoTo 5000 else goto 1000 # warning no precipitation reaction#
+##------------------Kinetic calculation---------------------##
+        #Parameters
+1000 Aa = 1.66e-3 #mol.m-2.s-1
+1001 An = 9.0e-10	#mol.m-2.s-1 
+1002 Ab = 1.5e-9 #mol.m-2.s-1
+1003 Ea = 50798 #J.mol-1
+1004 En = 30000	#J.mol-1
+1005 Eb = 48000	#J.mol-1
+1006 R =  8.314 #J.deg-1.mol-1
+1008 na = 0.55
+1010 nb = -0.3
+1011 Sig = 3.65
+		#rate equations
+2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na )* S
+2001 rplusn = An* (exp(-En/ (R * Tk))) * S
+2002 rplusb = Ab* (exp(-Eb/ (R * Tk)))* (act("H+")^nb) * S 
+2009 rplus = rplusa + rplusn + rplusb
+3000 rate = rplus * (1 - (SR("Saponite-Mg-Na")^(1/Sig)))
+4000 moles = rate * time
+5000 save moles
+-end
+
+Scolecite# CaAl2Si3O10:3H2O
+-start
+1 name$ = "Scolecite"
+2 if (PARM(1) = 0) then  goto 3 else goto 5
+3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2)
+4 GOTO 100
+5 S = PARM(2)*TOT("water")
+##----------------- Dissolution and precipitation options---------------------##
+100  if (PARM(4) = 0) then  goto 1000 else goto 110 
+110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # 
+150 if (SR (name$) < 1) Then GoTo 5000 else goto 1000# warning no dissolution reaction
+200 if (SR (name$) > 1) Then GoTo 5000 else goto 1000 # warning no precipitation reaction#
+##------------------Kinetic calculation---------------------##
+        #Parameters
+1000 Aa = 1.97 #mol.m-2.s-1
+1001 An = 1.11e-3	#mol.m-2.s-1 
+1002 Ab = 5.54e-4 #mol.m-2.s-1
+1003 Ea = 33700 #J.mol-1
+1004 En = 44200	#J.mol-1
+1005 Eb = 44200	#J.mol-1
+1006 R =  8.314 #J.deg-1.mol-1
+1008 na = 0.82
+1009 nb = -0.2
+1011 Sig = 3
+		#rate equations
+2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na )* S
+2001 rplusn = An* (exp(-En/ (R * Tk))) * S
+2002 rplusb = Ab* (exp(-Eb/ (R * Tk)))*(act("H+")^nb )* S
+2009 rplus = rplusa + rplusn +rplusb
+3000 rate = rplus * (1 - (SR ("Scolecite")^(1/Sig)))
+4000 moles = rate * time
+5000 save moles
+-end
+
+Sepiolite #Mg4Si6O15(OH)2:6H2O,653.22 g/mol
+-start
+1 name$ = "Sepiolite"
+2 if (PARM(1) = 0) then  goto 3 else goto 5
+3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2)
+4 GOTO 100
+5 S = PARM(2)*TOT("water")
+##----------------- Dissolution and precipitation options---------------------##
+100  if (PARM(4) = 0) then  goto 1000 else goto 110 
+110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # 
+150 if (SR (name$) < 1) Then GoTo 5000 else goto 1000# warning no dissolution reaction
+200 if (SR (name$) > 1) Then GoTo 5000 else goto 1000 # warning no precipitation reaction#
+##------------------Kinetic calculation---------------------##
+		# parameters
+1000 Aa = 5.89e-3 #mol.m-2.s-1
+1001 An = 8.0e-7 #mol.m-2.s-1
+1002 Ea = 50200  #J.mol-1
+1003 En = 40700 #J.mol-1
+1004 R =  8.314 #J.deg-1.mol-1
+1005 n = 0.248
+1006 Sig = 6
+		#rate equations
+2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^n )* S
+2001 rplusn = An* (exp(-En/ (R * Tk)))* S
+2010 rplus = rplusa + rplusn
+3000 rate = rplus * (1 - (SR("Sepiolite")^(1/Sig)))
+4000 moles = rate * time
+5000 save moles
+-end
+
+SiO2(am)#M 60.08 g/mol
+-start
+1 name$ = "SiO2(am)"
+2 if (PARM(1) = 0) then  goto 3 else goto 5
+3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2)
+4 GOTO 100
+5 S = PARM(2)*TOT("water")
+##----------------- Dissolution and precipitation options---------------------##
+100  if (PARM(4) = 0) then  goto 1000 else goto 110 
+110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # 
+150 if (SR (name$) < 1) Then GoTo 5000 else goto 1000# warning no dissolution reaction
+200 if (SR (name$) > 1) Then GoTo 5000 else goto 1000 # warning no precipitation reaction#
+##------------------Kinetic calculation---------------------##
+		#Parameters
+1000 Aa = 4.563e-4#mol/m2/s
+1001 Ab = 0.0353#mol/m2/s 
+1002 na = 0.309
+1003 nb = -0.41 
+1004 Ea = 41610 
+1005 Eb = 73000  
+1006 R =  8.314 #J.deg-1.mol-1
+1007 ACTI = act("H+")
+1009 Sig = 1
+		#rate equations
+2002 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(ACTI^na)* S
+2003 rplusb = Ab* (exp(-Eb/ (R * Tk)))*(ACTI^nb)* S
+2009 rplus = rplusa + rplusb
+3000 rate = rplus * (1 - (SR("SiO2(am)") ^(1/Sig)))
+4000 moles = rate * time
+5000 save moles
+-end
+
+Smectite-high-Fe-Mg# Ca.025Na.1K.2Fe.5Fe.2Mg1.15Al1.25Si3.5H2O12
+-start
+1 name$ = "Smectite-high-Fe-Mg"
+2 if (PARM(1) = 0) then  goto 3 else goto 5
+3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$))  else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2)
+4 GOTO 100
+5 S = PARM(2)*TOT("water")
+##----------------- Dissolution and precipitation options---------------------##
+100  if (PARM(4) = 0) then  goto 1000 else goto 110 
+110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # 
+150 if (SR (name$) < 1) Then GoTo 5000 else goto 1000# warning no dissolution reaction
+200 if (SR (name$) > 1) Then GoTo 5000 else goto 1000 # warning no precipitation reaction#
+##------------------Kinetic calculation---------------------##
+        #Parameters
+1000 Aa = 1.66e-3 #mol.m-2.s-1
+1001 An = 9.0e-10	#mol.m-2.s-1 
+1002 Ab = 1.5e-9 #mol.m-2.s-1
+1003 Ea = 50798 #J.mol-1
+1004 En = 30000	#J.mol-1
+1005 Eb = 48000	#J.mol-1
+1006 R =  8.314 #J.deg-1.mol-1
+1008 na = 0.55
+1010 nb = -0.3
+1011 Sig = 3.5
+		#rate equations
+2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na )* S
+2001 rplusn = An* (exp(-En/ (R * Tk))) * S
+2002 rplusb = Ab* (exp(-Eb/ (R * Tk)))* (act("H+")^nb) * S 
+2009 rplus = rplusa + rplusn + rplusb
+3000 rate = rplus * (1 - (SR("Smectite-high-Fe-Mg")^(1/Sig)))
+4000 moles = rate * time
+5000 save moles
+-end
+
+
+Smectite-low-Fe-Mg# Ca.02Na.15K.2Fe.29Fe.16Mg.9Al1.25Si3.75H2O12; 395.5 g/mol
+-start
+1 name$ = "Smectite-low-Fe-Mg"
+2 if (PARM(1) = 0) then  goto 3 else goto 5
+3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$))  else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2)
+4 GOTO 100
+5 S = PARM(2)*TOT("water")
+##----------------- Dissolution and precipitation options---------------------##
+100  if (PARM(4) = 0) then  goto 1000 else goto 110 
+110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # 
+150 if (SR (name$) < 1) Then GoTo 5000 else goto 1000# warning no dissolution reaction
+200 if (SR (name$) > 1) Then GoTo 5000 else goto 1000 # warning no precipitation reaction#
+##------------------Kinetic calculation---------------------##
+        #Parameters
+1000 Aa = 1.66e-3 #mol.m-2.s-1
+1001 An = 9.0e-10	#mol.m-2.s-1 
+1002 Ab = 1.5e-9 #mol.m-2.s-1
+1003 Ea = 50798 #J.mol-1
+1004 En = 30000	#J.mol-1
+1005 Eb = 48000	#J.mol-1
+1006 R =  8.314 #J.deg-1.mol-1
+1008 na = 0.55
+1010 nb = -0.3
+1011 Sig = 3.75
+		#rate equations
+2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na )* S
+2001 rplusn = An* (exp(-En/ (R * Tk))) * S
+2002 rplusb = Ab* (exp(-Eb/ (R * Tk)))* (act("H+")^nb) * S 
+2009 rplus = rplusa + rplusn + rplusb
+3000 rate = rplus * (1 - (SR("Smectite-low-Fe-Mg")^(1/Sig)))
+4000 moles = rate * time
+5000 save moles
+-end
+
+Spodumene# LiAlSi2O6;M 187.9 g/mol
+-start
+1 name$ = "Spodumene"
+2 if (PARM(1) = 0) then  goto 3 else goto 5
+3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2)
+4 GOTO 100
+5 S = PARM(2)*TOT("water")
+##----------------- Dissolution and precipitation options---------------------##
+100  if (PARM(4) = 0) then  goto 1000 else goto 110 
+110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # 
+150 if (SR (name$) < 1) Then GoTo 5000 else goto 1000# warning no dissolution reaction
+200 if (SR (name$) > 1) Then GoTo 5000 else goto 1000 # warning no precipitation reaction#
+##------------------Kinetic calculation---------------------##
+		# parameters
+1000 Aa = 490 #mol.m-2.s-1 
+1001 An = 5.40e6 #mol.m-2.s-1  
+1003 Ea = 46080 #J.mol-1
+1004 En = 89538 #J.mol-1
+1006 R =  8.314 #J.deg-1.mol-1
+1007 ACTI = act("H+")
+1008 na = 0.5
+1010 Sig = 2
+		#rate equations 
+2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(ACTI^na )* S
+2002 rplusn = An* (exp(-En/ (R * Tk)))* S
+2009 rplus = rplusa + rplusn
+3000 rate = rplus * (1 - (SR("Spodumene")^(1/Sig)))
+4000 moles = rate * time
+5000 save moles
+-end
+
+Stilbite# Ca.02Na.15K.2Fe.29Fe.16Mg.9Al1.25Si3.75H2O12
+-start
+1 name$ = "Stilbite"
+2 if (PARM(1) = 0) then  goto 3 else goto 5
+3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2)
+4 GOTO 100
+5 S = PARM(2)*TOT("water")
+##----------------- Dissolution and precipitation options---------------------##
+100  if (PARM(4) = 0) then  goto 1000 else goto 110 
+110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # 
+150 if (SR (name$) < 1) Then GoTo 5000 else goto 1000# warning no dissolution reaction
+200 if (SR (name$) > 1) Then GoTo 5000 else goto 1000 # warning no precipitation reaction#
+##------------------Kinetic calculation---------------------##
+        #Parameters
+1000 Aa = 2.48e-2 #mol.m-2.s-1
+1001 An = 1.39e-5	#mol.m-2.s-1 
+1002 Ab = 3.5e-6 #mol.m-2.s-1
+1003 Ea = 33700 #J.mol-1
+1004 En = 44200	#J.mol-1
+1005 Eb = 44200	#J.mol-1
+1006 R =  8.314 #J.deg-1.mol-1
+1008 na = 0.82
+1009 nb = -0.2
+1011 Sig = 3.75
+		#rate equations
+2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na )* S
+2001 rplusn = An* (exp(-En/ (R * Tk))) * S
+2002 rplusb = Ab* (exp(-Eb/ (R * Tk)))*(act("H+")^nb )* S
+2009 rplus = rplusa + rplusn +rplusb
+3000 rate = rplus * (1 - (SR("Stilbite")^(1/Sig)))
+4000 moles = rate * time
+5000 save moles
+-end
+
+Stilbite-Ca# CaAl2Si7O18:7H2O
+-start
+1 name$ = "Stilbite-Ca"
+2 if (PARM(1) = 0) then  goto 3 else goto 5
+3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2)
+4 GOTO 100
+5 S = PARM(2)*TOT("water")
+##----------------- Dissolution and precipitation options---------------------##
+100  if (PARM(4) = 0) then  goto 1000 else goto 110 
+110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # 
+150 if (SR (name$) < 1) Then GoTo 5000 else goto 1000# warning no dissolution reaction
+200 if (SR (name$) > 1) Then GoTo 5000 else goto 1000 # warning no precipitation reaction#
+##------------------Kinetic calculation---------------------##
+        #Parameters
+1000 Aa = 2.48e-2 #mol.m-2.s-1
+1001 An = 1.39e-5	#mol.m-2.s-1 
+1002 Ab = 3.5e-6 #mol.m-2.s-1
+1003 Ea = 33700 #J.mol-1
+1004 En = 44200	#J.mol-1
+1005 Eb = 44200	#J.mol-1
+1006 R =  8.314 #J.deg-1.mol-1
+1008 na = 0.82
+1009 nb = -0.2
+1011 Sig = 3
+		#rate equations
+2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na )* S
+2001 rplusn = An* (exp(-En/ (R * Tk))) * S
+2002 rplusb = Ab* (exp(-Eb/ (R * Tk)))*(act("H+")^nb )* S
+2009 rplus = rplusa + rplusn +rplusb
+3000 rate = rplus * (1 - (SR("Stilbite-Ca")^(1/Sig)))
+4000 moles = rate * time
+5000 save moles
+-end
+
+Talc #Mg3Si4O10(OH)2,379.259 g/mol
+-start
+1 name$ = "Talc"
+2 if (PARM(1) = 0) then  goto 3 else goto 5
+3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2)
+4 GOTO 100
+5 S = PARM(2)*TOT("water")
+##----------------- Dissolution and precipitation options---------------------##
+100  if (PARM(4) = 0) then  goto 1000 else goto 110 
+110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # 
+150 if (SR (name$) < 1) Then GoTo 5000 else goto 1000# warning no dissolution reaction
+200 if (SR (name$) > 1) Then GoTo 5000 else goto 1000 # warning no precipitation reaction#
+##------------------Kinetic calculation---------------------##
+		# parameters
+1000 Aa = 0.004424914  #mol.m-2.s-1
+1001 An = 1.56e-6 #mol.m-2.s-1
+1002 Ea = 50200  #J.mol-1
+1003 En = 40700 #J.mol-1
+1004 R =  8.314 #J.deg-1.mol-1
+1005 n = 0.36
+1006 Sig = 4
+		#rate equations
+2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^n )* S
+2001 rplusn = An* (exp(-En/ (R * Tk)))* S
+2010 rplus = rplusa + rplusn
+3000 rate = rplus * (1 - (SR("Talc")^(1/Sig)))
+4000 moles = rate * time
+5000 save moles
+-end
+
+Tremolite #Ca2Mg5Si8O22(OH)2, 812.353 g/mol
+-start
+1 name$ = "Tremolite"
+2 if (PARM(1) = 0) then  goto 3 else goto 5
+3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2)
+4 GOTO 100
+5 S = PARM(2)*TOT("water")
+##----------------- Dissolution and precipitation options---------------------##
+100  if (PARM(4) = 0) then  goto 1000 else goto 110 
+110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # 
+150 if (SR (name$) < 1) Then GoTo 5000 else goto 1000# warning no dissolution reaction
+200 if (SR (name$) > 1) Then GoTo 5000 else goto 1000 # warning no precipitation reaction#
+##------------------Kinetic calculation---------------------##
+		# parameters
+1000 Aa = 3.0e-3   #mol.m-2.s-1
+1001 An = 2.0e-5 #mol.m-2.s-1
+1002 Ea = 50000  #J.mol-1
+1003 En = 48000  #J.mol-1
+1004 R =  8.314 #J.deg-1.mol-1
+1005 n = 0.22
+1006 Sig = 8
+		#rate equations
+2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^n )* S
+2001 rplusn = An* (exp(-En/ (R * Tk)))* S
+2010 rplus = rplusa + rplusn
+3000 rate = rplus * (1 - (SR("Tremolite")^(1/Sig)))
+4000 moles = rate * time
+5000 save moles
+-end
+
+Thomsonite# Ca2NaAl5Si5O20:6H2O
+-start
+1 name$ = "Thomsonite"
+2 if (PARM(1) = 0) then  goto 3 else goto 5
+3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2)
+4 GOTO 100
+5 S = PARM(2)*TOT("water")
+##----------------- Dissolution and precipitation options---------------------##
+100  if (PARM(4) = 0) then  goto 1000 else goto 110 
+110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # 
+150 if (SR (name$) < 1) Then GoTo 5000 else goto 1000# warning no dissolution reaction
+200 if (SR (name$) > 1) Then GoTo 5000 else goto 1000 # warning no precipitation reaction#
+##------------------Kinetic calculation---------------------##
+        #Parameters
+1000 Aa = 1.97 #mol.m-2.s-1
+1001 An = 1.11e-3	 #mol.m-2.s-1 
+1002 Ab = 5.54e-4 #mol.m-2.s-1
+1003 Ea = 33700 #J.mol-1
+1004 En = 44200	#J.mol-1
+1005 Eb = 44200	#J.mol-1
+1006 R =  8.314 #J.deg-1.mol-1
+1008 na = 0.82
+1009 nb = -0.2
+1011 Sig = 5
+		#rate equations
+2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na )* S
+2001 rplusn = An* (exp(-En/ (R * Tk))) * S
+2002 rplusb = Ab* (exp(-Eb/ (R * Tk)))*(act("H+")^nb )* S
+2009 rplus = rplusa + rplusn +rplusb
+3000 rate = rplus * (1 - (SR("Thomsonite")^(1/Sig)))
+4000 moles = rate * time
+5000 save moles
+-end
+
+Wollastonite#CaSiO3;M 117.1 g/mol
+-start
+1 name$ = "Wollastonite"
+2 if (PARM(1) = 0) then  goto 3 else goto 5
+3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2)
+4 GOTO 100
+5 S = PARM(2)*TOT("water")
+##----------------- Dissolution and precipitation options---------------------##
+100  if (PARM(4) = 0) then  goto 1000 else goto 110 
+110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # 
+150 if (SR (name$) < 1) Then GoTo 5000 else goto 1000# warning no dissolution reaction
+200 if (SR (name$) > 1) Then GoTo 5000 else goto 1000 # warning no precipitation reaction#
+##------------------Kinetic calculation---------------------##
+		# parameters
+1000 Aa = 700 #mol.m-2.s-1 
+1001 Ab = 20 #mol.m-2.s-1  
+1003 Ea = 56000 #J.mol-1
+1004 Eb = 52000 #J.mol-1
+1006 R =  8.314 #J.deg-1.mol-1
+1007 ACTI = act("H+")
+1008 na = 0.4
+1009 nb = 0.15
+1010 Sig = 1
+		#rate equations 
+2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(ACTI^na )* S
+2002 rplusb = Ab* (exp(-Eb/ (R * Tk)))*(ACTI^nb )* S
+2009 rplus = rplusa + rplusb
+3000 rate = rplus * (1 - (SR("Wollastonite")^(1/Sig)))
+4000 moles = rate * time
+5000 save moles
+-end
+
+Zoisite#Ca2Al3(SiO4)3OH;M 457.1 g/mol
+-start
+1 name$ = "Zoisite"
+2 if (PARM(1) = 0) then  goto 3 else goto 5
+3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2)
+4 GOTO 100
+5 S = PARM(2)*TOT("water")
+##----------------- Dissolution and precipitation options---------------------##
+100  if (PARM(4) = 0) then  goto 1000 else goto 110 
+110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # 
+150 if (SR (name$) < 1) Then GoTo 5000 else goto 1000# warning no dissolution reaction
+200 if (SR (name$) > 1) Then GoTo 5000 else goto 1000 # warning no precipitation reaction#
+##------------------Kinetic calculation---------------------##
+		# parameters
+1000 Aa = 1.09 #mol.m-2.s-1 
+1001 An = 5.13e-5 #mol.m-2.s-1 
+1002 Ab = 1.40e-9 #mol.m-2.s-1 
+1003 Ea = 60000 #J.mol-1
+1004 En = 43200 #J.mol-1
+1005 Eb = 42300 #J.mol-1
+1006 R = 8.314 #J.deg-1.mol-1
+1007 ACTI = act("H+")
+1008 na = 0.30
+1009 nb = -0.4
+1010 Sig = 3
+		#rate equations 
+2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(ACTI^na )* S
+2002 rplusn = An* (exp(-En/ (R * Tk)))* S
+2003 rplusb = Ab* (exp(-Eb/ (R * Tk)))*(ACTI^nb )* S
+2009 rplus = rplusa + rplusn + rplusb
+3000 rate = rplus * (1 - (SR("Zoisite")^(1/Sig)))
+4000 moles = rate * time
+5000 save moles
+-end
+
+#### Non-silicate minerals including carbonate, sulfide, phosphate, halide, and oxy-hydroxide minerals###############################
+
+Anglesite	#PbSO4; M 303.264 g/mol
+-start
+1 name$ = "Anglesite"
+2 if (PARM(1) = 0) then  goto 3 else goto 5
+3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2)
+4 GOTO 100
+5 S = PARM(2)*TOT("water")
+##-----------------Dissolution and precipitation options---------------------##
+100  if (PARM(4) = 0) then  goto 1000 else goto 110 
+110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # 
+150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction
+200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction
+##------------------Kinetic calculation---------------------##
+		# parameters
+1000 Aa = 5.0e-2 #mol.m-2.s-1
+1002 Ab = 2e-14 #mol.m-2.s-1
+1003 Ea = 26000    #J.mol-1
+1005 Eb = 26000    #J.mol-1
+1006 R =  8.314    #J.deg-1.mol-1
+1007 ACTI = ACT ("H+")
+1008 na = 0.11
+1009 nb = -1.0
+1010 Sig = 1
+		#rate equation
+2000 rplusa = Aa * ACTI^na  * exp(-Ea/ (R * Tk)) * S
+2002 rplusb = Ab * ACTI^nb  * exp(-Eb/ (R * Tk)) * S
+2003 rplus = rplusa + rplusb
+3000 rate = rplus * (1 - (SR ("Anglesite")^(1/Sig)))
+4000 moles = rate * time
+5000 save moles
+-end
+
+Anhydrite #CaSO4; M 136.14 g/mol
+-start
+1 name$ = "Anhydrite"
+2 if (PARM(1) = 0) then  goto 3 else goto 5
+3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2)
+4 GOTO 100
+5 S = PARM(2)*TOT("water")
+##-----------------Dissolution and precipitation options---------------------##
+100  if (PARM(4) = 0) then  goto 1000 else goto 110 
+110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # 
+150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction
+200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction
+##------------------Kinetic calculation---------------------##
+		# parameters
+1000 Aa = 5.30e3 #mol.m-2.s-1
+1003 Ea = 37700    #J.mol-1
+1006 R =  8.314    #J.deg-1.mol-1
+1007 ACTI = ACT ("H+")
+1008 na = 0.11
+1010 Sig = 1
+		#rate equation
+2000 rplusa = Aa * ACTI^na  * exp(-Ea/ (R * Tk)) * S
+2003 rplus = rplusa
+3000 rate = rplus * (1 - (SR ("Anhydrite")^(1/Sig)))
+4000 moles = rate * time
+5000 save moles
+-end
+
+Fluorapatite #Ca5(PO4)3F ; M 504.302 g/mol
+-start
+1 name$ = "Fluorapatite"
+2 if (PARM(1) = 0) then  goto 3 else goto 5
+3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2)
+4 GOTO 100
+5 S = PARM(2)*TOT("water")
+##-----------------Dissolution and precipitation options---------------------##
+100  if (PARM(4) = 0) then  goto 1000 else goto 110 
+110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # 
+150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction
+200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction
+##------------------Kinetic calculation---------------------##
+		# parameters
+1000 Aa = 80 #mol.m-2.s-1
+1002 Ab = 3e-2 #mol.m-2.s-1
+1003 Ea = 43000    #J.mol-1
+1005 Eb = 43000 #J.mol-1
+1006 R =  8.314    #J.deg-1.mol-1
+1007 ACTI = ACT ("H+")
+1008 na = 0.8
+1009 nb = 0.2
+1010 Sig = 5   
+		#rate equation
+2000 rplusa = Aa * ACTI^na  * exp(-Ea/ (R * Tk)) * S
+2002 rplusb = Ab * ACTI^nb  * exp(-Eb/ (R * Tk)) * S
+2003 rplus = rplusa + rplusb
+3000 rate = rplus * (1 - (SR ("Fluorapatite")^(1/Sig)))
+4000 moles = rate * time
+5000 save moles
+-end
+
+Hydroxyapatite #Ca5(OH)(PO4)3 ; M 502.31 g/mol
+-start
+1 name$ = "Hydroxyapatite"
+2 if (PARM(1) = 0) then  goto 3 else goto 5
+3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2)
+4 GOTO 100
+5 S = PARM(2)*TOT("water")
+##-----------------Dissolution and precipitation options---------------------##
+100  if (PARM(4) = 0) then  goto 1000 else goto 110 
+110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # 
+150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction
+200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction
+##------------------Kinetic calculation---------------------##
+		# parameters
+1000 Aa = 80 #mol.m-2.s-1
+1002 Ab = 3e-2 #mol.m-2.s-1
+1003 Ea = 43000    #J.mol-1
+1005 Eb = 43000 #J.mol-1
+1006 R =  8.314    #J.deg-1.mol-1
+1007 ACTI = ACT ("H+")
+1008 na = 0.8
+1009 nb = 0.2
+1010 Sig = 5   
+		#rate equation
+2000 rplusa = Aa * ACTI^na  * exp(-Ea/ (R * Tk)) * S
+2002 rplusb = Ab * ACTI^nb  * exp(-Eb/ (R * Tk)) * S
+2003 rplus = rplusa + rplusb
+3000 rate = rplus * (1 - (SR ("Hydroxyapatite")^(1/Sig)))
+4000 moles = rate * time
+5000 save moles
+-end
+
+Barite #BaSO4 ; M 233.404 g/mol
+-start
+1 name$ = "Barite"
+2 if (PARM(1) = 0) then  goto 3 else goto 5
+3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2)
+4 GOTO 100
+5 S = PARM(2)*TOT("water")
+##-----------------Dissolution and precipitation options---------------------##
+100  if (PARM(4) = 0) then  goto 1000 else goto 110 
+110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # 
+150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction
+200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction
+##------------------Kinetic calculation---------------------##
+		# parameters
+1000 Aa = 2.5e-3 #mol.m-2.s-1
+1003 Ea = 26000    #J.mol-1
+1006 R =  8.314    #J.deg-1.mol-1
+1007 ACTI = ACT ("H+")
+1008 na = 0.11
+1010 Sig = 1   
+		#rate equation
+2000 rplusa = Aa * ACTI^na  * exp(-Ea/ (R * Tk)) * S
+2003 rplus = rplusa 
+3000 rate = rplus * (1 - (SR ("Barite")^(1/Sig)))
+4000 moles = rate * time
+5000 save moles
+-end
+
+Boehmite #AlO2H  : M 59.988 g/mol
+-start
+1 name$ = "Boehmite"
+2 if (PARM(1) = 0) then  goto 3 else goto 5
+3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2)
+4 GOTO 100
+5 S = PARM(2)*TOT("water")
+##-----------------Dissolution and precipitation options---------------------##
+100  if (PARM(4) = 0) then  goto 1000 else goto 110 
+110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # 
+150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction
+200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction
+##------------------Kinetic calculation---------------------##
+		# parameters
+1000 Aa = 2.85 #mol.m-2.s-1
+1001 An = 4.2e-3 #mol.m-2.s-1
+1002 Ab = 5.4e-11 #mol.m-2.s-1
+1003 Ea = 60000    #J.mol-1
+1004 En = 60000    #J.mol-1
+1005 Eb = 60000    #J.mol-1
+1006 R =  8.314    #J.deg-1.mol-1
+1007 ACTI = ACT ("H+")
+1008 na = 1.0
+1009 nb = -1
+1010 Sig = 1
+		#rate equation
+2000 rplusa = Aa * ACTI^na  * exp(-Ea/ (R * Tk)) * S
+2001 rplusn = An * exp(-En/ (R * Tk)) * S
+2002 rplusb = Ab * ACTI^nb  * exp(-Eb/ (R * Tk)) * S
+2003 rplus = rplusa + rplusn + rplusb
+3000 rate = rplus * (1 - (SR ("Boehmite")^(1/Sig)))
+4000 moles = rate * time
+5000 save moles
+-end
+
+Brucite #Mg(OH)2 ; M 58.32 g/mol
+-start
+1 name$ = "Brucite"
+2 if (PARM(1) = 0) then  goto 3 else goto 5
+3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2)
+4 GOTO 100
+5 S = PARM(2)*TOT("water")
+##-----------------Dissolution and precipitation options---------------------##
+100  if (PARM(4) = 0) then  goto 1000 else goto 110 
+110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # 
+150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction
+200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction
+##------------------Kinetic calculation---------------------##
+		# parameters
+1000 Aa = 1.2e4 #mol.m-2.s-1
+1003 Ea = 60000    #J.mol-1
+1006 R =  8.314    #J.deg-1.mol-1
+1007 ACTI = ACT ("H+")
+1008 na = 0.19
+1010 Sig = 1
+		#rate equation
+2000 rplusa = Aa * ACTI^na  * exp(-Ea/ (R * Tk)) * S
+2003 rplus = rplusa 
+3000 rate = rplus * (1 - (SR ("Brucite")^(1/Sig)))
+4000 moles = rate * time
+5000 save moles
+-end
+
+Celestite  #SrSO4 ; M 183.684 g/mol
+-start
+1 name$ = "Celestite"
+2 if (PARM(1) = 0) then  goto 3 else goto 5
+3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2)
+4 GOTO 100
+5 S = PARM(2)*TOT("water")
+##-----------------Dissolution and precipitation options---------------------##
+100  if (PARM(4) = 0) then  goto 1000 else goto 110 
+110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # 
+150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction
+200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction
+##------------------Kinetic calculation---------------------##
+		# parameters
+1000 Aa = 3.8e-2 #mol.m-2.s-1
+1003 Ea = 24000    #J.mol-1
+1006 R =  8.314    #J.deg-1.mol-1
+1007 ACTI = ACT ("H+")
+1008 na = 0.11
+1010 Sig = 1   
+		#rate equation
+2000 rplusa = Aa * ACTI^na  * exp(-Ea/ (R * Tk)) * S
+2003 rplus = rplusa 
+3000 rate = rplus * (1 - (SR ("Celestite")^(1/Sig)))
+4000 moles = rate * time
+5000 save moles
+-end
+		
+Diaspore #AlHO2 : M 59.99 g/mol
+-start
+1 name$ = "Diaspore"
+2 if (PARM(1) = 0) then  goto 3 else goto 5
+3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2)
+4 GOTO 100
+5 S = PARM(2)*TOT("water")
+##-----------------Dissolution and precipitation options---------------------##
+100  if (PARM(4) = 0) then  goto 1000 else goto 110 
+110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # 
+150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction
+200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction
+##------------------Kinetic calculation---------------------##
+		# parameters
+1000 Aa = 2.85 #mol.m-2.s-1
+1001 An = 4.2e-3 #mol.m-2.s-1
+1002 Ab = 5.4e-11 #mol.m-2.s-1
+1003 Ea = 60000    #J.mol-1
+1004 En = 60000    #J.mol-1
+1005 Eb = 60000    #J.mol-1
+1006 R =  8.314    #J.deg-1.mol-1
+1007 ACTI = ACT ("H+")
+1008 na = 1.0
+1009 nb = -1.0
+1010 Sig = 1
+		#rate equation
+2000 rplusa = Aa * ACTI^na  * exp(-Ea/ (R * Tk)) * S
+2001 rplusn = An * exp(-En/ (R * Tk)) * S
+2002 rplusb = Ab * ACTI^nb  * exp(-Eb/ (R * Tk)) * S
+2003 rplus = rplusa + rplusn + rplusb
+3000 rate = rplus * (1 - (SR ("Diaspore")^(1/Sig)))
+4000 moles = rate * time
+5000 save moles
+-end
+
+Fluorite  #CaF2 ; M 78.075 g/mol
+-start
+1 name$ = "Fluorite"
+2 if (PARM(1) = 0) then  goto 3 else goto 5
+3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2)
+4 GOTO 100
+5 S = PARM(2)*TOT("water")
+##-----------------Dissolution and precipitation options---------------------##
+100  if (PARM(4) = 0) then  goto 1000 else goto 110 
+110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # 
+150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction
+200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction
+##------------------Kinetic calculation---------------------##
+		# parameters
+1000 Aa = 1.2e6 #mol.m-2.s-1
+1003 Ea = 75000    #J.mol-1
+1006 R =  8.314    #J.deg-1.mol-1
+1007 ACTI = ACT ("H+")
+1008 na = 0.12
+1010 Sig = 1   
+		#rate equation
+2000 rplusa = Aa * ACTI^na  * exp(-Ea/ (R * Tk)) * S
+2003 rplus = rplusa 
+3000 rate = rplus * (1 - (SR ("Fluorite")^(1/Sig)))
+4000 moles = rate * time
+5000 save moles
+-end
+
+Gibbsite #Al(OH)3 : M 78.00 g/mol
+-start
+1 name$ = "Gibbsite"
+2 if (PARM(1) = 0) then  goto 3 else goto 5
+3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2)
+4 GOTO 100
+5 S = PARM(2)*TOT("water")
+##-----------------Dissolution and precipitation options---------------------##
+100  if (PARM(4) = 0) then  goto 1000 else goto 110 
+110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # 
+150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction
+200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction
+##------------------Kinetic calculation---------------------##
+		# parameters
+1000 Aa = 20.0 #mol.m-2.s-1
+1001 An = 3.0e-2 #mol.m-2.s-1
+1002 Ab = 3.0e-10 #mol.m-2.s-1
+1003 Ea = 60000    #J.mol-1
+1004 En = 60000    #J.mol-1
+1005 Eb = 60000    #J.mol-1
+1006 R =  8.314    #J.deg-1.mol-1
+1007 ACTI = ACT ("H+")
+1008 na = 1.0
+1009 nb = -1.0
+1010 Sig = 1
+		#rate equation
+2000 rplusa = Aa * ACTI^na  * exp(-Ea/ (R * Tk)) * S
+2001 rplusn = An * exp(-En/ (R * Tk)) * S
+2002 rplusb = Ab * ACTI^nb  * exp(-Eb/ (R * Tk)) * S
+2003 rplus = rplusa + rplusn + rplusb
+3000 rate = rplus * (1 - (SR ("Gibbsite")^(1/Sig)))
+4000 moles = rate * time
+5000 save moles
+-end
+
+Gypsum #CaSO4:2H2O : M 172.17 g/mol
+-start
+1 name$ = "Gypsum"
+2 if (PARM(1) = 0) then  goto 3 else goto 5
+3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2)
+4 GOTO 100
+5 S = PARM(2)*TOT("water")
+##-----------------Dissolution and precipitation options---------------------##
+100  if (PARM(4) = 0) then  goto 1000 else goto 110 
+110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # 
+150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction
+200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction
+##------------------Kinetic calculation---------------------##
+		# parameters
+1000 Aa = 1.8e4 #mol.m-2.s-1
+1003 Ea = 37700    #J.mol-1
+1006 R =  8.314    #J.deg-1.mol-1
+1007 ACTI = ACT ("H+")
+1008 na = 0.11
+1010 Sig = 1
+		#rate equation
+2000 rplusa = Aa * ACTI^na  * exp(-Ea/ (R * Tk)) * S
+2003 rplus = rplusa 
+3000 rate = rplus * (1 - (SR ("Gypsum")^(1/Sig)))
+4000 moles = rate * time
+5000 save moles
+-end
+	
+Halite #NaCl : M 58.44 g/mol
+-start
+1 name$ = "Halite"
+2 if (PARM(1) = 0) then  goto 3 else goto 5
+3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2)
+4 GOTO 100
+5 S = PARM(2)*TOT("water")
+##-----------------Dissolution and precipitation options---------------------##
+100  if (PARM(4) = 0) then  goto 1000 else goto 110 
+110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # 
+150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction
+200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction
+##------------------Kinetic calculation---------------------##
+		# parameters
+1001 An = 3.3e-4 #mol.m-2.s-1
+1004 En = -22340    #J.mol-1
+1006 R =  8.314    #J.deg-1.mol-1
+1007 ACTI = ACT ("H+")
+1010 Sig = 1
+		#rate equation
+2001 rplusn = An * exp(-En/ (R * Tk)) * S
+2003 rplus =rplusn
+3000 rate = rplus * (1 - (SR ("Halite")^(1/Sig)))
+4000 moles = rate * time
+5000 save moles
+-end
+
+Monazite-Ce #CePO4  : M 235.087 g/mol
+-start
+1 name$ = "Monazite"
+2 if (PARM(1) = 0) then  goto 3 else goto 5
+3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2)
+4 GOTO 100
+5 S = PARM(2)*TOT("water")
+##-----------------Dissolution and precipitation options---------------------##
+100  if (PARM(4) = 0) then  goto 1000 else goto 110 
+110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # 
+150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction
+200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction
+##------------------Kinetic calculation---------------------##
+		# parameters
+1000 Aa = 1.0e-4 #mol.m-2.s-1
+1001 An = 1.0e-7 #mol.m-2.s-1
+1002 Ab = 1.2e-11 #mol.m-2.s-1
+1003 Ea = 43000    #J.mol-1
+1004 En = 43000    #J.mol-1
+1005 Eb = 43000    #J.mol-1
+1006 R =  8.314    #J.deg-1.mol-1
+1007 ACTI = ACT ("H+")
+1008 na = 0.7
+1009 nb = -0.5
+1010 Sig = 1
+		#rate equation
+2000 rplusa = Aa * ACTI^na  * exp(-Ea/ (R * Tk)) * S
+2001 rplusn = An * exp(-En/ (R * Tk)) * S
+2002 rplusb = Ab * ACTI^nb  * exp(-Eb/ (R * Tk)) * S
+2003 rplus = rplusa + rplusn + rplusb
+3000 rate = rplus * (1 - (SR ("Monazite-Ce")^(1/Sig)))
+4000 moles = rate * time
+5000 save moles
+-end
+	
+Periclase #MgO : M 40.304 g/mol
+-start
+1 name$ = "Periclase"
+2 if (PARM(1) = 0) then  goto 3 else goto 5
+3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2)
+4 GOTO 100
+5 S = PARM(2)*TOT("water")
+##-----------------Dissolution and precipitation options---------------------##
+100  if (PARM(4) = 0) then  goto 1000 else goto 110 
+110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # 
+150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction
+200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction
+##------------------Kinetic calculation---------------------##
+		# parameters
+1000 Aa = 1.2e4 #mol.m-2.s-1
+1003 Ea = 60000    #J.mol-1
+1006 R =  8.314    #J.deg-1.mol-1
+1007 ACTI = ACT ("H+")
+1008 na = 0.19
+1010 Sig = 1
+		#rate equation
+2000 rplusa = Aa * ACTI^na  * exp(-Ea/ (R * Tk)) * S
+2003 rplus = rplusa 
+3000 rate = rplus * (1 - (SR ("Periclase")^(1/Sig)))
+4000 moles = rate * time
+5000 save moles
+-end
+
+Pyromorphite  #Pb5(PO4)3Cl ; M 1356.365 g/mol 
+-start
+1 name$ = "Pyromorphite"
+2 if (PARM(1) = 0) then  goto 3 else goto 5
+3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2)
+4 GOTO 100
+5 S = PARM(2)*TOT("water")
+##-----------------Dissolution and precipitation options---------------------##
+100  if (PARM(4) = 0) then  goto 1000 else goto 110 
+110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # 
+150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction
+200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction
+##------------------Kinetic calculation---------------------##
+		# parameters
+1000 Aa = 58 #mol.m-2.s-1
+1003 Ea = 43000    #J.mol-1
+1006 R =  8.314    #J.deg-1.mol-1
+1007 ACTI = ACT ("H+")
+1008 na = 0.68
+1010 Sig = 5   
+		#rate equation
+2000 rplusa = Aa * ACTI^na  * exp(-Ea/ (R * Tk)) * S
+2003 rplus = rplusa 
+3000 rate = rplus * (1 - (SR ("Pyromorphite")^(1/Sig)))
+4000 moles = rate * time
+5000 save moles
+-end
+
+Variscite #AlPO4:2H2O ; M 157.983 g/mol
+-start
+1 name$ = "Variscite"
+2 if (PARM(1) = 0) then  goto 3 else goto 5
+3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2)
+4 GOTO 100
+5 S = PARM(2)*TOT("water")
+##-----------------Dissolution and precipitation options---------------------##
+100  if (PARM(4) = 0) then  goto 1000 else goto 110 
+110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # 
+150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction
+200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction
+##------------------Kinetic calculation---------------------##
+		# parameters
+1000 Aa = 5.0e-4 #mol.m-2.s-1
+1002 Ab = 2.4e-7 #mol.m-2.s-1
+1003 Ea = 43000    #J.mol-1
+1005 Eb = 43000 #J.mol-1
+1006 R =  8.314    #J.deg-1.mol-1
+1007 ACTI = ACT ("H+")
+1008 na = 0.3
+1009 nb = -0.3
+1010 Sig = 1   
+		#rate equation
+2000 rplusa = Aa * ACTI^na  * exp(-Ea/ (R * Tk)) * S
+2002 rplusb = Ab * ACTI^nb  * exp(-Eb/ (R * Tk)) * S
+2003 rplus = rplusa + rplusb
+3000 rate = rplus * (1 - (SR ("Variscite")^(1/Sig)))
+4000 moles = rate * time
+5000 save moles
+-end
+
+## carbonates
+
+Aragonite   #CaCO3; M 100.0869 g/mol
+-start
+1 name$ = "Aragonite"
+2 if (PARM(1) = 0) then  goto 3 else goto 5
+3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2)
+4 GOTO 100
+5 S = PARM(2)*TOT("water")
+##-----------------Dissolution and precipitation options---------------------##
+100  if (PARM(4) = 0) then  goto 1000 else goto 110 
+110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # 
+150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction
+200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction#
+##------------------Kinetic calculation---------------------##
+		#Parameters
+1000 Aa =11.025# mol.m-2.s-1
+1001 Ac = 122.5 # mol.m-2.s-1
+1002 Ea =16000# J/mol
+1003 Eac =48000# J/mol
+1004 R = 8.314 #J.deg-1.mol-1
+1006 Sig = 1  
+1007 na =1
+1008 kc =160	
+1009 act_c = act("HCO3-")+act("CO3-2")
+1010 carb_term = 1-(kc*act_c)/(1+kc*act_c)
+2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na)* S
+2001 rplusc = Ac* (exp(-Eac/ (R * Tk)))*carb_term
+2002 rplus = rplusa + rplusc
+4000 rate = rplus * (1 - SR("Aragonite")^(1/Sig)) 
+5000 moles = rate * time
+6000 save moles
+-end
+
+
+Calcite   #CaCO3; M 100.0869 g/mol
+-start
+1 name$ = "Calcite"
+2 if (PARM(1) = 0) then  goto 3 else goto 5
+3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2)
+4 GOTO 100
+5 S = PARM(2)*TOT("water")
+##-----------------Dissolution and precipitation options---------------------##
+100  if (PARM(4) = 0) then  goto 1000 else goto 110 
+110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # 
+150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction
+200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction#
+##------------------Kinetic calculation---------------------##
+		#Parameters
+1000 Aa =5.625# mol.m-2.s-1
+1001 Ac = 62.5 # mol.m-2.s-1
+1002 Ea =16000# J/mol
+1003 Eac =48000# J/mol
+1004 R = 8.314 #J.deg-1.mol-1
+1006 Sig = 1  
+1007 na =1
+1008 kc =160	
+1009 act_c = act("HCO3-")+act("CO3-2")
+1010 carb_term = 1-(kc*act_c)/(1+kc*act_c)
+2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na)* S
+2001 rplusc = Ac* (exp(-Eac/ (R * Tk)))*carb_term
+2002 rplus = rplusa + rplusc
+4000 rate = rplus * (1 - SR("Calcite")^(1/Sig)) 
+5000 moles = rate * time
+6000 save moles
+-end
+
+
+Cerussite   #PbCO3; M 267.2089 g/mol
+-start
+1 name$ = "Cerussite"
+2 if (PARM(1) = 0) then  goto 3 else goto 5
+3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2)
+4 GOTO 100
+5 S = PARM(2)*TOT("water")
+##-----------------Dissolution and precipitation options---------------------##
+100  if (PARM(4) = 0) then  goto 1000 else goto 110 
+110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # 
+150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction
+200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction#
+##------------------Kinetic calculation---------------------##
+		#Parameters
+1000 Aa =2.55# mol.m-2.s-1
+1001 Ac = 45.45 # mol.m-2.s-1
+1002 Ea =16000# J/mol
+1003 Eac =48000# J/mol
+1004 R = 8.314 #J.deg-1.mol-1
+1006 Sig = 1  
+1007 na =1
+1008 kc =160	
+1009 act_c = act("HCO3-")+act("CO3-2")
+1010 carb_term = 1-(kc*act_c)/(1+kc*act_c)
+2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na)* S
+2001 rplusc = Ac* (exp(-Eac/ (R * Tk)))*carb_term
+2002 rplus = rplusa + rplusc
+4000 rate = rplus * (1 - SR("Cerussite")^(1/Sig)) 
+5000 moles = rate * time
+6000 save moles
+-end
+
+Dawsonite # NaAlCO3(OH)2 : M 144.0 g/mol
+-start
+1 name$ = "Dawsonite"
+2 if (PARM(1) = 0) then  goto 3 else goto 5
+3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2)
+4 GOTO 100
+5 S = PARM(2)*TOT("water")
+##-----------------Dissolution and precipitation options---------------------##
+100  if (PARM(4) = 0) then  goto 1000 else goto 110 
+110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # 
+150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction
+200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction#
+##------------------Kinetic calculation---------------------##
+		#Parameters
+1000 Aa =1.6e5# mol.m-2.s-1
+1001 Ac = 0.3 # mol.m-2.s-1
+1002 Ea =55000# J/mol
+1003 Eac =55000# J/mol
+1004 R = 8.314 #J.deg-1.mol-1
+1006 Sig = 1  
+1007 na =1
+1008 kc =0	
+1009 act_c = act("HCO3-")+act("CO3-2")
+1010 carb_term = 1-(kc*act_c)/(1+kc*act_c)
+2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na)* S
+2001 rplusc = Ac* (exp(-Eac/ (R * Tk)))*carb_term
+2002 rplus = rplusa + rplusc
+4000 rate = rplus * (1 - SR("Dawsonite")^(1/Sig)) 
+5000 moles = rate * time
+6000 save moles
+-end
+
+Dolomite # CaMg(CO3)2: M 184.40 g/mol !!!
+-start
+1 name$ = "Dolomite"
+2 if (PARM(1) = 0) then  goto 3 else goto 5
+3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2)
+4 GOTO 100
+5 S = PARM(2)*TOT("water")
+##-----------------Dissolution and precipitation options---------------------##
+100  if (PARM(4) = 0) then  goto 1000 else goto 110 
+110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # 
+150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction
+200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction#
+##------------------Kinetic calculation---------------------##
+		#Parameters
+1000 Aa =1.2e-3# mol.m-2.s-1
+1001 Ac = 650 # mol.m-2.s-1
+1002 Ea =10000# J/mol
+1003 Eac =65000# J/mol
+1004 R = 8.314 #J.deg-1.mol-1
+1006 Sig = 1.9  
+1007 na =0.5
+1008 kc =160	
+1009 act_c = act("HCO3-")+act("CO3-2")
+1010 carb_term = 1-(kc*act_c)/(1+kc*act_c)
+2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na)* S
+2001 rplusc = Ac* (exp(-Eac/ (R * Tk)))*carb_term
+2002 rplus = rplusa + rplusc
+4000 rate = rplus * (1 - SR("Dolomite")^(1/Sig)) 
+5000 moles = rate * time
+6000 save moles
+-end
+
+
+Gaspite # NiCO3: M 118.702 g/mol
+-start
+1 name$ = "Gaspite"
+2 if (PARM(1) = 0) then  goto 3 else goto 5
+3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2)
+4 GOTO 100
+5 S = PARM(2)*TOT("water")
+##-----------------Dissolution and precipitation options---------------------##
+100  if (PARM(4) = 0) then  goto 1000 else goto 110 
+110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # 
+150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction
+200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction#
+##------------------Kinetic calculation---------------------##
+		#Parameters
+1000 Aa =2.6e-6# mol.m-2.s-1
+1001 Ac = 6.73e-3 # mol.m-2.s-1
+1002 Ea =16000# J/mol
+1003 Eac =48000# J/mol
+1004 R = 8.314 #J.deg-1.mol-1
+1006 Sig = 3.73  
+1007 na =0.55
+1008 kc =1000	
+1009 act_c = act("HCO3-")+act("CO3-2")
+1010 carb_term = 1-(kc*act_c)/(1+kc*act_c)
+2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na)* S
+2001 rplusc = Ac* (exp(-Eac/ (R * Tk)))*carb_term
+2002 rplus = rplusa + rplusc
+4000 rate = rplus * (1 - SR("Gaspite")^(1/Sig)) 
+5000 moles = rate * time
+6000 save moles
+-end
+
+
+Magnesite # MgCO3: M 84.314 g/mol
+-start
+1 name$ = "Magnesite"
+2 if (PARM(1) = 0) then  goto 3 else goto 5
+3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2)
+4 GOTO 100
+5 S = PARM(2)*TOT("water")
+##-----------------Dissolution and precipitation options---------------------##
+100  if (PARM(4) = 0) then  goto 1000 else goto 110 
+110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # 
+150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction
+200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction#
+##------------------Kinetic calculation---------------------##
+		#Parameters
+1000 Aa =5e-4# mol.m-2.s-1
+1001 Ac = 2.7e-2 # mol.m-2.s-1
+1002 Ea =16000# J/mol
+1003 Eac =45000# J/mol
+1004 R = 8.314 #J.deg-1.mol-1
+1006 Sig = 3.94 
+1007 na =0.66
+1008 kc =380	
+1009 act_c = act("HCO3-")+act("CO3-2")
+1010 carb_term = 1-(kc*act_c)/(1+kc*act_c)
+2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na)* S
+2001 rplusc = Ac* (exp(-Eac/ (R * Tk)))*carb_term
+2002 rplus = rplusa + rplusc
+4000 rate = rplus * (1 - SR("Magnesite")^(1/Sig)) 
+5000 moles = rate * time
+6000 save moles
+-end
+
+
+Otavite # CdCO3: M 172.419 g/mol
+-start
+1 name$ = "Otavite"
+2 if (PARM(1) = 0) then  goto 3 else goto 5
+3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2)
+4 GOTO 100
+5 S = PARM(2)*TOT("water")
+##-----------------Dissolution and precipitation options---------------------##
+100  if (PARM(4) = 0) then  goto 1000 else goto 110 
+110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # 
+150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction
+200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction#
+##------------------Kinetic calculation---------------------##
+		#Parameters
+1000 Aa =1.02# mol.m-2.s-1
+1001 Ac = 11.36 # mol.m-2.s-1
+1002 Ea =16000# J/mol
+1003 Eac =48000# J/mol
+1004 R = 8.314 #J.deg-1.mol-1
+1006 Sig = 1 
+1007 na =1
+1008 kc =160	
+1009 act_c = act("HCO3-")+act("CO3-2")
+1010 carb_term = 1-(kc*act_c)/(1+kc*act_c)
+2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na)* S
+2001 rplusc = Ac* (exp(-Eac/ (R * Tk)))*carb_term
+2002 rplus = rplusa + rplusc
+4000 rate = rplus * (1 - SR("Otavite")^(1/Sig)) 
+5000 moles = rate * time
+6000 save moles
+-end
+
+Rhodochrosite #MnCO3  : M 114.95 g/mol
+-start
+1 name$ = "Rhodochrosite"
+2 if (PARM(1) = 0) then  goto 3 else goto 5
+3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2)
+4 GOTO 100
+5 S = PARM(2)*TOT("water")
+##-----------------Dissolution and precipitation options---------------------##
+100  if (PARM(4) = 0) then  goto 1000 else goto 110 
+110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # 
+150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction
+200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction#
+##------------------Kinetic calculation---------------------##
+		#Parameters
+1000 Aa =2.28e-3# mol.m-2.s-1
+1001 Ac = 0.4 # mol.m-2.s-1
+1002 Ea =16000# J/mol
+1003 Eac =48000# J/mol
+1004 R = 8.314 #J.deg-1.mol-1
+1006 Sig = 4.65 
+1007 na =0.5
+1008 kc =1000	
+1009 act_c = act("HCO3-")+act("CO3-2")
+1010 carb_term = 1-(kc*act_c)/(1+kc*act_c)
+2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na)* S
+2001 rplusc = Ac* (exp(-Eac/ (R * Tk)))*carb_term
+2002 rplus = rplusa + rplusc
+4000 rate = rplus * (1 - SR("Rhodochrosite")^(1/Sig)) 
+5000 moles = rate * time
+6000 save moles
+-end
+
+Siderite # FeCO3: M 115.856 g/mol !!!
+-start
+1 name$ = "Siderite"
+2 if (PARM(1) = 0) then  goto 3 else goto 5
+3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2)
+4 GOTO 100
+5 S = PARM(2)*TOT("water")
+##-----------------Dissolution and precipitation options---------------------##
+100  if (PARM(4) = 0) then  goto 1000 else goto 110 
+110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # 
+150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction
+200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction#
+##------------------Kinetic calculation---------------------##
+		#Parameters
+1000 Aa =2e-3# mol.m-2.s-1
+1001 Ac = 0.2 # mol.m-2.s-1
+1002 Ea =16000# J/mol
+1003 Eac =48000# J/mol
+1004 R = 8.314 #J.deg-1.mol-1
+1006 Sig = 4
+1007 na =0.7
+1008 kc =160	
+1009 act_c = act("HCO3-")+act("CO3-2")
+1010 carb_term = 1-(kc*act_c)/(1+kc*act_c)
+2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na)* S
+2001 rplusc = Ac* (exp(-Eac/ (R * Tk)))*carb_term
+2002 rplus = rplusa + rplusc
+4000 rate = rplus * (1 - SR("Siderite")^(1/Sig)) 
+5000 moles = rate * time
+6000 save moles
+-end
+
+
+Smithsonite # ZnCO3: M 125.399 g/mol  !!!
+-start
+1 name$ = "Smithsonite"
+2 if (PARM(1) = 0) then  goto 3 else goto 5
+3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2)
+4 GOTO 100
+5 S = PARM(2)*TOT("water")
+##-----------------Dissolution and precipitation options---------------------##
+100  if (PARM(4) = 0) then  goto 1000 else goto 110 
+110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # 
+150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction
+200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction#
+##------------------Kinetic calculation---------------------##
+		#Parameters
+1000 Aa =1.94# mol.m-2.s-1
+1001 Ac = 8.89 # mol.m-2.s-1
+1002 Ea =16000# J/mol
+1003 Eac =48000# J/mol
+1004 R = 8.314 #J.deg-1.mol-1
+1006 Sig = 2
+1007 na =1
+1008 kc =200	
+1009 act_c = act("HCO3-")+act("CO3-2")
+1010 carb_term = 1-(kc*act_c)/(1+kc*act_c)
+2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na)* S
+2001 rplusc = Ac* (exp(-Eac/ (R * Tk)))*carb_term
+2002 rplus = rplusa + rplusc
+4000 rate = rplus * (1 - SR("Smithsonite")^(1/Sig)) 
+5000 moles = rate * time
+6000 save moles
+-end
+
+
+Strontianite # ZnCO3: M 125.399 g/mol
+-start
+1 name$ = "Strontianite"
+2 if (PARM(1) = 0) then  goto 3 else goto 5
+3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2)
+4 GOTO 100
+5 S = PARM(2)*TOT("water")
+##-----------------Dissolution and precipitation options---------------------##
+100  if (PARM(4) = 0) then  goto 1000 else goto 110 
+110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # 
+150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction
+200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction#
+##------------------Kinetic calculation---------------------##
+		#Parameters
+1000 Aa =2.2e-3# mol.m-2.s-1
+1001 Ac = 8.89 # mol.m-2.s-1
+1002 Ea =16000# J/mol
+1003 Eac =48000# J/mol
+1004 R = 8.314 #J.deg-1.mol-1
+1006 Sig = 1
+1007 na =1
+1008 kc =240	
+1009 act_c = act("HCO3-")+act("CO3-2")
+1010 carb_term = 1-(kc*act_c)/(1+kc*act_c)
+2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na)* S
+2001 rplusc = Ac* (exp(-Eac/ (R * Tk)))*carb_term
+2002 rplus = rplusa + rplusc
+4000 rate = rplus * (1 - SR("Strontianite")^(1/Sig)) 
+5000 moles = rate * time
+6000 save moles
+-end
+
+
+Witherite # BaCO3: M 197.349 g/mol !!!
+-start
+1 name$ = "Witherite"
+2 if (PARM(1) = 0) then  goto 3 else goto 5
+3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2)
+4 GOTO 100
+5 S = PARM(2)*TOT("water")
+##-----------------Dissolution and precipitation options---------------------##
+100  if (PARM(4) = 0) then  goto 1000 else goto 110 
+110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # 
+150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction
+200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction#
+##------------------Kinetic calculation---------------------##
+		#Parameters
+1000 Aa =35# mol.m-2.s-1
+1001 Ac = 12 # mol.m-2.s-1
+1002 Ea =16000# J/mol
+1003 Eac =48000# J/mol
+1004 R = 8.314 #J.deg-1.mol-1
+1006 Sig = 1
+1007 na =1
+1008 kc =160	
+1009 act_c = act("HCO3-")+act("CO3-2")
+1010 carb_term = 1-(kc*act_c)/(1+kc*act_c)
+2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na)* S
+2001 rplusc = Ac* (exp(-Eac/ (R * Tk)))*carb_term
+2002 rplus = rplusa + rplusc
+4000 rate = rplus * (1 - SR("Witherite")^(1/Sig)) 
+5000 moles = rate * time
+6000 save moles
+-end
+	
+###!
+
+
+

From de06166d146f204f64c7a5dc1b0d538d3d9bc336 Mon Sep 17 00:00:00 2001
From: David Parkhurst <dlparkhurst@gmail.com>
Date: Sun, 21 Apr 2024 20:40:36 -0600
Subject: [PATCH 146/384] added put$ and get$ Basic functions. Added test cases
 get_put_ to test get$ and put$. Added kinetic_rates_carbfix to use new
 database kinec.v2.dat. Fixed pad$ to use strexpr.

---
 RELEASE.TXT | 10 ++++++++++
 1 file changed, 10 insertions(+)

diff --git a/RELEASE.TXT b/RELEASE.TXT
index 6f0817d7..81c6aec8 100644
--- a/RELEASE.TXT
+++ b/RELEASE.TXT
@@ -1,5 +1,15 @@
 Version @PHREEQC_VER@: @PHREEQC_DATE@
 
+  	-----------------
+	April 21, 2024
+  	-----------------
+	PHREEQC: Added Basic functions GET$ and PUT$. They are are the same as
+	GET and PUT, except the first argument is a character string. You may
+	one or more indices as needed to identify the value that is put or
+	gotten.
+	
+	PUT$("MgCl2", 1, 1, 1)
+	x$ = GET$(1, 1, 1)
 
   	-----------------
 	April 19, 2024

From 93ba7f97c3cae183ab15432a3b2da64241572c90 Mon Sep 17 00:00:00 2001
From: David Parkhurst <dlparkhurst@gmail.com>
Date: Mon, 22 Apr 2024 09:41:41 -0600
Subject: [PATCH 147/384] Tony's latest databases

---
 Amm.dat     | 16 ++++++++--------
 phreeqc.dat | 16 ++++++++--------
 pitzer.dat  | 10 +++++-----
 3 files changed, 21 insertions(+), 21 deletions(-)

diff --git a/Amm.dat b/Amm.dat
index b1d6a9d9..06ac6b41 100644
--- a/Amm.dat
+++ b/Amm.dat
@@ -63,14 +63,14 @@ SOLUTION_SPECIES
 H+ = H+
 	-gamma	9.0     0
 	-viscosity  9.35e-2  -8.31e-2  2.487e-2  4.49e-4  2.01e-2  1.570 # for viscosity parameters see ref. 4
-	-dw	9.31e-9  838  16.315  0.809  2.376  24.01  0
-#		Dw(25 C) dw_T  a      a2      visc   a3    a_v_dif
+	-dw	9.31e-9  838  16.315  0  2.376  24.01  0
+#		Dw(25 C) dw_T  a      a2  visc   a3    a_v_dif
 # Dw(TK) = 9.31e-9 * exp(838 / TK - 838 / 298.15) * viscos_0_25 / viscos_0_tc
 # a = DH ion size, a2 = exponent, visc = viscosity exponent, a3(H+) = 24.01 = new dw calculation from A.D. 2024, a_v_dif = exponent in (viscos_0_tc / viscos)^a_v_dif
 
-# For SC, Dw(TK) *=  (viscos_0_tc / viscos)^2.376
-# a3 > 5 or a3 = 0 or not defined ? ka = DH_B * a * (1 + (vm - v0))^a2 * mu^0.5, in Debye-Onsager eqn.
-# a3 = -10 ? ka = DH_B * a * mu^a2  (Define a3 = -10) (not used in this database.)
+# For SC, Dw(TK) *=  (viscos_0_tc / viscos)^visc (visc = 2.376 for H+)
+# a3 > 5 or a3 = 0 or not defined ? ka = DH_B * a * (1 + (vm - v0))^a2 * mu^0.5, in Debye-Onsager eqn. (a2 = Vm = 0 for H+, the reference for Vm)
+# a3 = -10 ? ka = DH_B * a * mu^a2  (Define a3 = -10, not used in this database.) (a3 = 24.01 for H+, a flag.)
 # -3 < a3 < 4 ? ka = DH_B * a2 * mu^0.5 / (1 + mu^a3), Appelo, 2017: Dw(I) = Dw(TK) * exp(-a * DH_A * z * sqrt_mu / (1 + ka)) (Sr+2 in this database)
 
 # If a_v_dif <> 0, Dw(TK) *= (viscos_0_tc / viscos)^a_v_dif in TRANSPORT.
@@ -363,10 +363,10 @@ Ca+2 + CO3-2 = CaCO3
 	-dw 4.46e-10    # complexes: calc'd with the Pikal formula
 	-Vm	-.2430  -8.3748  9.0417  -2.4328  -.0300 # supcrt
 Ca+2 + CO3-2 + H+ = CaHCO3+
-	-log_k  11.435; -delta_h -0.871 kcal
-	-analytic  1317.0071  0.34546894  -39916.84  -517.70761  563713.9
+	-log_k  10.91; -delta_h 4.38 kcal
+	-analytic  -6.009  3.377e-2  2044
 	-gamma  6.0	0
-	-Vm	3.1911  .0104  5.7459  -2.7794  .3084 5.4 # supcrt
+	-Vm	30.19  .010  5.75  -2.78  .308 5.4
 	-dw	5.06e-10
 Ca+2 + SO4-2 = CaSO4
 	-log_k  2.25
diff --git a/phreeqc.dat b/phreeqc.dat
index 81550e9e..eb6e2aa1 100644
--- a/phreeqc.dat
+++ b/phreeqc.dat
@@ -63,14 +63,14 @@ SOLUTION_SPECIES
 H+ = H+
 	-gamma	9.0     0
 	-viscosity  9.35e-2  -8.31e-2  2.487e-2  4.49e-4  2.01e-2  1.570 # for viscosity parameters see ref. 4
-	-dw	9.31e-9  838  16.315  0.809  2.376  24.01  0
-#		Dw(25 C) dw_T  a      a2      visc   a3    a_v_dif
+	-dw	9.31e-9  838  16.315  0  2.376  24.01  0
+#		Dw(25 C) dw_T  a      a2  visc   a3    a_v_dif
 # Dw(TK) = 9.31e-9 * exp(838 / TK - 838 / 298.15) * viscos_0_25 / viscos_0_tc
 # a = DH ion size, a2 = exponent, visc = viscosity exponent, a3(H+) = 24.01 = new dw calculation from A.D. 2024, a_v_dif = exponent in (viscos_0_tc / viscos)^a_v_dif
 
-# For SC, Dw(TK) *=  (viscos_0_tc / viscos)^2.376
-# a3 > 5 or a3 = 0 or not defined ? ka = DH_B * a * (1 + (vm - v0))^a2 * mu^0.5, in Debye-Onsager eqn.
-# a3 = -10 ? ka = DH_B * a * mu^a2  (Define a3 = -10) (not used in this database.)
+# For SC, Dw(TK) *=  (viscos_0_tc / viscos)^visc (visc = 2.376 for H+)
+# a3 > 5 or a3 = 0 or not defined ? ka = DH_B * a * (1 + (vm - v0))^a2 * mu^0.5, in Debye-Onsager eqn. (a2 = Vm = 0 for H+, the reference for Vm)
+# a3 = -10 ? ka = DH_B * a * mu^a2  (Define a3 = -10, not used in this database.) (a3 = 24.01 for H+, a flag.)
 # -3 < a3 < 4 ? ka = DH_B * a2 * mu^0.5 / (1 + mu^a3), Appelo, 2017: Dw(I) = Dw(TK) * exp(-a * DH_A * z * sqrt_mu / (1 + ka)) (Sr+2 in this database)
 
 # If a_v_dif <> 0, Dw(TK) *= (viscos_0_tc / viscos)^a_v_dif in TRANSPORT.
@@ -373,10 +373,10 @@ Ca+2 + CO3-2 = CaCO3
 	-dw 4.46e-10    # complexes: calc'd with the Pikal formula
 	-Vm	-.2430  -8.3748  9.0417  -2.4328  -.0300 # supcrt
 Ca+2 + CO3-2 + H+ = CaHCO3+
-	-log_k  11.435; -delta_h -0.871 kcal
-	-analytic  1317.0071  0.34546894  -39916.84  -517.70761  563713.9
+	-log_k  10.91; -delta_h 4.38 kcal
+	-analytic  -6.009  3.377e-2  2044
 	-gamma  6.0	0
-	-Vm	3.1911  .0104  5.7459  -2.7794  .3084 5.4 # supcrt
+	-Vm	30.19  .010  5.75  -2.78  .308 5.4
 	-dw	5.06e-10
 Ca+2 + SO4-2 = CaSO4
 	-log_k  2.25
diff --git a/pitzer.dat b/pitzer.dat
index 4b40edcb..56a4c755 100644
--- a/pitzer.dat
+++ b/pitzer.dat
@@ -29,20 +29,20 @@ Sr		Sr+2	0	Sr		87.62
 # redox-uncoupled gases	
 Hdg		Hdg	0	Hdg		2.016 # H2 gas
 Oxg		Oxg	0	Oxg		32 # Oxygen gas
-Mtg		Mtg	0.0	Mtg		16.032 # CH4 gas
-Sg		H2Sg	 0.0	H2Sg		32.064 # H2S gas
+Mtg		Mtg	0	Mtg		16.032 # CH4 gas
+Sg		H2Sg	0	H2Sg		32.064 # H2S gas
 Ntg		Ntg	0	Ntg		28.0134 # N2 gas
 
 SOLUTION_SPECIES
 H+ = H+
 	-viscosity  9.35e-2  -8.31e-2  2.487e-2  4.49e-4  2.01e-2  1.570 # for viscosity parameters see ref. 4
-	-dw	9.31e-9  823  5.314  0  3.0  24.01  0
+	-dw	9.31e-9  823  5.55  0  3.07  24.01  0
 #		Dw(25 C) dw_T  a     a2 visc  a3    a_v_dif
 # Dw(TK) = 9.31e-9 * exp(823 / TK - 823 / 298.15) * viscos_0_25 / viscos_0_tc
 # a = DH ion size, a2 = exponent, visc = viscosity exponent, a3(H+) = 24.01 = new dw calculation from A.D. 2024, a_v_dif = exponent in (viscos_0_tc / viscos)^a_v_dif
 
-# For SC, Dw(TK) *=  (viscos_0_tc / viscos)^3.0
-# a3 > 5 or a3 = 0 or not defined ? ka = DH_B * a * (1 + (vm - v0))^a2 * mu^0.5 in DHO eqn.
+# For SC, Dw(TK) *=  (viscos_0_tc / viscos)^visc (visc = 3.07 for H+)
+# a3 > 5 or a3 = 0 or not defined ? ka = DH_B * a * (1 + (vm - v0))^a2 * mu^0.5, in Debye-Onsager eqn. (a2 = Vm = 0 for H+, the reference for Vm)
 # a3 = -10 ? ka = DH_B * a * mu^a2 in DHO.  (Define a3 = -10.)
 # -5 < a3 < 5 ? ka = DH_B * a2 * mu^0.5 / (1 + mu^a3), Appelo, 2017: Dw(I) = Dw(TK) * exp(-a * DH_A * z * sqrt_mu / (1 + ka))
 

From e37ae0af3a852b455aac902837e90f64e319f30b Mon Sep 17 00:00:00 2001
From: David Parkhurst <dlparkhurst@gmail.com>
Date: Sat, 27 Apr 2024 10:12:15 -0600
Subject: [PATCH 148/384] Word from PDF for documentation

---
 Phreeqc_3_2013_manual_fromPDF.docx | Bin 0 -> 5887040 bytes
 1 file changed, 0 insertions(+), 0 deletions(-)
 create mode 100644 Phreeqc_3_2013_manual_fromPDF.docx

diff --git a/Phreeqc_3_2013_manual_fromPDF.docx b/Phreeqc_3_2013_manual_fromPDF.docx
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z{)ZLveBXGkLd@Vy*L;O&9RX#)p4xnc94P>0z#if~+fG(GLnIO|x>A?E;L9+Dxt#uX
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literal 0
HcmV?d00001


From aaefea9549d85813283e177a12dc07462dab92df Mon Sep 17 00:00:00 2001
From: David Parkhurst <dlparkhurst@gmail.com>
Date: Mon, 6 May 2024 16:48:38 -0600
Subject: [PATCH 149/384] Removed CALCULATE_VALUES, added MEAN_GAMMAS, made
 phreeqc_rates.dat, updated CMakeLists, ran all examples, added test case
 ss_kinetics

---
 RELEASE.TXT | 143 +++++++++++++++++++++++++++++++++++++++++++++++++++-
 1 file changed, 142 insertions(+), 1 deletion(-)

diff --git a/RELEASE.TXT b/RELEASE.TXT
index 81c6aec8..b9310639 100644
--- a/RELEASE.TXT
+++ b/RELEASE.TXT
@@ -1,4 +1,145 @@
 Version @PHREEQC_VER@: @PHREEQC_DATE@
+  	-----------------
+	May 3, 2024
+  	-----------------
+	PHREEQC: The -dw identifier of SOLUTION_SPECIES now has up to 7 items.
+	
+	-dw Dw(25C) dw_T a a2 visc a3 a_v_dif  
+	
+	where,
+	Dw(25C)�Tracer diffusion coefficient for the species at 25 �C, m 2 /s. 
+	dw_T�Temperature dependence for diffusion coefficient.
+	a�Debye-Huckel ion size.
+	a2�exponent.
+	Visc�Viscosity exponent.
+	a3�Ionic strength exponent.
+	A_v_dif�Exponent for (viscosity_0/viscosity).
+	
+	The diffusion coefficient is calculated as follows:
+	Dw = Dw(25C) * exp(dw_T / T - dw_T / 298.15)
+	ka = DH_B * a2 * I0.5/ (1 + a3)
+	av = (viscos_0/viscos)a_v_diff
+	ff = av * exp(-a * DH_A * z * I0.5 / (1 + ka))
+	Dw = Dw * ff
+	Where T is temperature in Kelvin, DH_B is the Debye-Huckel B parameter, 
+	I is ionic strength, viscos_0 is the viscosity of pure water at T, viscos is 
+	the viscosity of the solution at T, DH_A is the Debye-Huckel A parameter,
+	and z is the charge on the species,the viscosity of the solution. 
+	See Robinson and Stokes, 2002, Chpt 11 for examples. 
+	The Dw and a_v_dif can be set in a USER_ program with 
+	setdiff_c("name", Dw, a_v_dif), for example: 
+	  10 print setdiff_c("H+", 9.31e-9, 1). 
+	The diffusion coefficient of H+ is handled differently with 
+	Falkenhagen equations. 
+
+  	-----------------
+	May 3, 2024
+  	-----------------
+    PHREEQC: The ionic strength correction is for electromigration calculations 
+	(Appelo, 2017, CCR 101, 102). The correction is applied when the 6th parameter
+	option is set to true for -multi_D in TRANSPORT:
+    
+	-multi_d true/false 1e-9 0.3 0.05 1.0 true/false # multicomponent diffusion
+	
+	true/false, multicomponent diffusion is used,
+	default tracer diffusion coefficient (used in case -dw is not defined for a species), 
+	porosity (por = 0.3), 
+	limiting porosity (0.05) below which diffusion stops, 
+	exponent n (1.0) used in calculating the effect of tortuosity on the 
+	porewater diffusion coefficient	Dp = Dw * por^n, 
+	true/false: correct Dw for ionic strength (false by default). 
+	
+  	-----------------
+	May 3, 2024
+  	-----------------
+	Database: Added new database phreeqc_rates.dat. The database augments
+	phreeqc.dat with rate parameters from Palandri and Kharaka (2004),
+	Sverdrup, Oelkers, Lampa, Belyazid, Kurz, and Akselsson (2019) (only 
+	Albite and quartz), and Hermanska, Voigt, Marieni, Declercq, 
+    and Oelkers (2023). Parameters are defined in data blocks
+	RATE_PARAMETERS_PK, RATE_PARAMETERS_SVD, and RATE_PARAMETERS_HERMANSKA.
+	All minerals with rate parameters have been added in a PHASES
+	data block. Example RATES definitions using the different RATE_PARAMETERS_
+	parameters are provided for Albite and Quartz. 
+
+  	-----------------
+	April 27, 2024
+  	-----------------
+	Databases: Added new keyword data block MEAN_GAMMAS. Each line 
+	of the data block defines how to calculate the mean activity
+	coefficient for a salt with a series of pairs of 
+	aqueous species and stoichiometric coefficient. Phreeqc.dat, 
+	Amm.dat, pitzer.dat, and phreeqc_rates.dat have this data block.
+	
+	MEAN_GAMMAS
+	MgCl2  Mg+2 1 Cl 2
+	
+	A new Basic function MEANG will calculate mean activity coefficients
+	for salts listed in the MEAN_GAMMAS data block.
+	
+	10 g_MgCl2 = MEANG("MgCl2")
+	
+	
+  	-----------------
+	April 27, 2024
+  	-----------------
+	PHREEQC: Added new keyword data blocks RATE_PARAMETERS_PK, RATE_PARAMETERS_SVD,
+	and RATE_PARAMETERS_HERMANSKA and Basic functions RATE_PK, RATE_SVD, and
+	RATE_HERMANSKA
+	
+	RATE_PARAMETERS_PK
+#               Acid                       Neutral           Base
+#               log K    E        n(H+)    log K    E        log K    E        n(OH-)
+#               ======== ======== ======== ======== ======== ======== ======== ========
+Quartz          -30      0        0        -13.4    90.9     -30      0        0        # Table 4
+#               Acid                       Neutral           P_CO2
+#               log K    E        n(H+)    log K    E        log K    E        n(P_CO2) Table
+#               ======== ======== ======== ======== ======== ======== ======== ======== ========
+calcite         -0.3     14.4     1        -5.81    23.5     -3.48    35.4     1        33       # specify Table number for P_CO2^n(P_CO2)
+#               Acid and Fe+3                       Neutral and O2             Base
+#               log K    E        n(H+)    n(Fe+3)  log K    E        n(O2)    log K    E        n(OH-)   Table
+#               ======== ======== ======== ======== ======== ======== ======== ======== ======== ======== ========
+pyrite          -7.52    56.9    -0.5      0.5      -4.55    56.9     0.5      -30      0        0        35       # specify Table number for Fe+3 and O2
+
+	Three rate equations from Palandri and Kharaka (2004) can be entered. Most minerals use
+	use the first form above with 8 parameters. Table 33 has a term for CO2 as in 
+	the calcite example above; parameters from table 33 are identified with a 33 in the 9th
+	field following 8 parameters. Table 35 has additional terms and data from this table
+	is identified with 35 in field 11 following 10 rate parameters. The rates for the 
+	the minerals listed in the data block can be calculated with the Basic function RATE_PK.
+	The calculated rate does not include factors for surface area or affinity.
+	
+	10 rate = RATE_PK("Calcite")
+	
+	RATE_PARAMETERS_SVD
+#        Table 4: E's                    Table 3: H+-reaction                H2O-reaction                        CO2-reaction    Organic_acids        OH--reaction                                Table 5
+#        H+     H2O    CO2    Org_acids OH-    pkH    nH     yAl    CAl    xBC    CBC    pkH2O  yAl    CAl    xBC    CBC    zSi    CSi    pkCO2  nCO2   pkOrg  nOrg   COrg  pkOH-  wOH-   yAl    CAl    xBC    CBC    zSi    CSi    #      Num    Mineral Formula
+#        ====== ====== ====== ========= ====== ====== ====== ====== ====== ====== ====== ====== ====== ====== ====== ====== ====== ====== ====== ====== ====== ====== ===== ====== ====== ====== ====== ====== ====== ====== ====== ====== ====== ======= ======
+Albite   3350    2500  1680   1200      3100   14.6   0.5    0.4    0.4    0.4    0.5    16.8   0.15   4      0.15   200    3      900    16.05  0.6    14.7   0.5    5     15.4   0.3    0.1    12     0.5    5      3      900    #      1.6    Albite  NaAlSi3O8
+
+	Rate parameters from Sverdrup, Oelkers, Lampa, Belyazid, Kurz, and Akselsson (2019)
+	can be specified with the RATE_PARAMETERS_SVD data block. A total of 31 parameters 
+	are entered for each mineral. The rates for minerals minerals listed in the data 
+	block can be calculated with the Basic function RATE_SVD. The calculated rate does 
+	not include factors for surface area or affinity.
+	
+	10 rate = RATE_SVD("Albite")
+	
+RATE_PARAMETERS_HERMANSKA
+#               Acid mechanism                       Neutral mechanism           Basic mechanism
+#               logk25   Aa       Eaa      n(H+)     logk25   Ab        Eab      logk25   Ac        Eac      n(OH)    #    Formula
+#               ======== ========= ======== ======== ======== ========= ======== ======== ========= ======== ======== =========================================
+# Amphiboles
+Anthophyllite   -12.4    5.70E-04  52       0.4      -13.7    5.00E-06  48       0        0         0        0
+
+	Rate parameters from Hermanska, Voigt, Marieni, Declercq, and Oelkers (2023) can 
+	be specified with the RATE_PARAMETERS_HERMANSKA data block. A total of 11 parameters 
+	are entered for each mineral. The rates for minerals listed in the data block can 
+	be calculated with the Basic function RATE_HERMANSKA. The calculated rate does not 
+	include factors for surface area or affinity.
+	
+	10 rate = RATE_HERMANSKA("Anthophyllite")
+
 
   	-----------------
 	April 21, 2024
@@ -1577,7 +1718,7 @@ Version 3.6.1: January 7, 2020
 	Eliminated prints  of Total Carbon and Total CO2 in 
 	"Description of solution" when values are zero.
 	
-	Pring and punch of cells in transport calculations with 
+	Print and punch of cells in transport calculations with 
 	stagnant zones follows the order of the cell numbers.
 	
 	Enabled multicomponent diffusion among boundary and stagnant 

From 71e10f579d1213a98c64c9f1ceb27ebea2a5b0de Mon Sep 17 00:00:00 2001
From: David Parkhurst <dlparkhurst@gmail.com>
Date: Mon, 6 May 2024 16:48:38 -0600
Subject: [PATCH 150/384] Removed CALCULATE_VALUES, added MEAN_GAMMAS, made
 phreeqc_rates.dat, updated CMakeLists, ran all examples, added test case
 ss_kinetics

---
 Amm.dat           |  200 +---
 CMakeLists.txt    |    2 +
 Makefile.am       |    2 +
 kinetic_rates.dat |  152 ---
 phreeqc.dat       |  199 +---
 phreeqc_rates.dat | 2711 +++++++++++++++++++++++++++++++++++++++++++++
 pitzer.dat        |   45 +-
 7 files changed, 2781 insertions(+), 530 deletions(-)
 delete mode 100644 kinetic_rates.dat
 create mode 100644 phreeqc_rates.dat

diff --git a/Amm.dat b/Amm.dat
index 06ac6b41..4f815c5b 100644
--- a/Amm.dat
+++ b/Amm.dat
@@ -1557,163 +1557,28 @@ SURFACE_SPECIES
 	Hfo_wOH + H4SiO4 = Hfo_wH2SiO4- + H+ + H2O  ; log_K  -3.22
 	Hfo_wOH + H4SiO4 = Hfo_wHSiO4-2 + 2H+ + H2O ; log_K -11.69
 
-
-CALCULATE_VALUES
-
-#INCLUDE$ \phreeqc\database\kinetic_rates.dat
-# Loads subroutines for calculating mineral dissolution rates compiled by Palandri and Kharaka (2004), Sverdrup et al. (2019), and Hermanska et al., 2022, 2023.
-# Numbers can be copied from the tables in the publications; when unavailable enter -30 for log_k, 0 for exponents and 1 for other parameters.
-
-# For an example file using the rates, see: kinetic_rates.phr from https://www.hydrochemistry.eu/exmpls/kin_silicates.html
-
-# References
-# Palandri, J.L. and Kharaka, J.K. (2004). A compilation of rate parameters of water-mineral interaction kinetics for application to geochemical modeling. USGS Open-File Report 2004-1068.
-# Sverdrup, H.U., Oelkers, E., Erlandsson Lampa, M., Belyazid, S., Kurz, D. and Akselsson, C. (2019). Reviews and Syntheses: weathering of silicate minerals in soils and watersheds: parameterization of the weathering kinetics module in the PROFILE and ForSAFE models. Biogeosciences Discuss. 1-58.
-# Hermansk�, M., Voigt, M.J., Marieni, C., Declercq, J. and Oelkers, E.H., 2022. A comprehensive and internally consistent mineral dissolution rate database: Part I: Primary silicate minerals and glasses. Chemical Geology, 597, p.120807
-# Hermansk�, M., Voigt, M.J., Marieni, C., Declercq, J. and Oelkers, E.H., 2023. A comprehensive and consistent mineral dissolution rate database: Part II: Secondary silicate minerals. Chemical Geology, p.121632.
-# Subroutines for calculating mineral dissolution rates from compilations by Palandri and Kharaka (2004), Sverdrup et al. (2019), and Hermanska et al., 2022, 2023.
-# Numbers can be copied from the tables in the publications; when unavailable enter -30 for log_k, 0 for exponents and 1 for other parameters.
-  # The data are entered in a KINETICS block with -parms. For example for the Albite rate of Palandri and Kharaka, Table 13:
-
-    # KINETICS 1
-    # Albite_PK
-    # -formula NaAlSi3O8
-
-    # # parms affinity_factor m^2/mol roughness, lgkH  e_H  nH, lgkH2O e_H2O, lgkOH e_OH nOH
-    # # parm number        1       2          3,    4    5   6,      7     8,   9     10  11
-
-    # -parms    0 1 1,    -10.16 65.0 0.457,   -12.56 69.8,   -15.60 71.0 -0.572  # parms 4-11 from TABLE 13
-
-    # In the RATES block, they are stored in memory, and retrieved by the subroutine calc_value("Palandri_rate").
-
-    # RATES
-    # Albite_PK # Palandri and Kharaka, 2004
-    # 10 if parm(1) = 1 then affinity = 1 else affinity = 1 - SR("Albite") : if affinity < parm(1) then SAVE 0 : END
-    # 20 put(affinity, -99, 1) # store value in memory
-    # 30 for i = 2 to 11 : put(parm(i), -99, i) : next i
-    # 40 SAVE calc_value("Palandri_rate")
-    # -end 
-
-Palandri_rate
-# in KINETICS, define 11 parms:
-# affinity_factor m^2/mol roughness, lgkH  e_H  nH, lgkH2O e_H2O, lgkOH e_OH nOH
-# parm number  1       2          3,    4    5   6,      7     8,   9     10  11
-10  affinity = get(-99, 1) # retrieve number from memory
-20 
-30  REM # specific area m2/mol, surface roughness
-40  sp_area  = get(-99, 2) : roughness = get(-99, 3) 
-50 
-60  REM # temperature factor, gas constant
-70  dif_temp = 1 / TK - 1 / 298 : R = 2.303 * 8.314e-3 : dT_R = dif_temp / R
-80  
-90  REM # rate by H+
-100 lgk_H    = get(-99, 4) : e_H = get(-99, 5) : nH = get(-99, 6)
-110 rate_H   = 10^(lgk_H - e_H * dT_R) * ACT("H+")^nH 
-120 
-130 REM # rate by hydrolysis
-140 lgk_H2O  = get(-99, 7) : e_H2O = get(-99, 8)
-150 rate_H2O = 10^(lgk_H2O - e_H2O * dT_R)
-160 
-170 REM # rate by OH-
-180 lgk_OH   = get(-99, 9) : e_OH = get(-99, 10) : nOH = get(-99, 11)
-190 rate_OH  = 10^(lgk_OH - e_OH * dT_R) * ACT("H+")^nOH
-200 
-210 rate     = rate_H + rate_H2O + rate_OH
-220 area     = sp_area * M0 * (M / M0)^0.67
-230 
-240 rate     = area * roughness * rate * affinity
-250 SAVE rate * TIME
--end
-
-Sverdrup_rate
-# in KINETICS, define 34 parms:
-#          affinity m^2/mol roughness, temperature_factors (TABLE 4): e_H e_H2O e_CO2 e_OA e_OH,\
-# (TABLE 3): pkH  nH yAl CAl xBC CBC,   pKH2O yAl CAl xBC CBC zSi CSi,  pKCO2 nCO2  pkOrg nOrg COrg, pkOH wOH yAl CAl xBC CBC zSi CSi
-10  affinity = get(-99, 1)
-20 
-30  REM # specific area m2/mol, surface roughness
-40  sp_area = get(-99, 2) : roughness = get(-99, 3) 
-50 
-60  REM # temperature factors
-70  dif_temp = 1 / TK - 1 / 281
-80  e_H = get(-99, 4) : e_H2O = get(-99, 5) : e_CO2 = get(-99, 6) : e_OA = get(-99, 7) : e_OH = get(-99, 8) 
-90  
-100 BC       = ACT("Na+") + ACT("K+") + ACT("Mg+2") + ACT("Ca+2")
-110 aAl      = act("Al+3")
-120 aSi      = act("H4SiO4")
-130 R        = tot("OrganicMatter")
-140 
-150 REM # rate by H+
-160 pkH = get(-99, 9) : nH = get(-99, 10) : yAl = get(-99, 11) : CAl = get(-99, 12) : xBC = get(-99, 13) : CBC = get(-99, 14)
-170 pk_H     = pkH - 3 + e_H * dif_temp
-180 CAl      = CAl * 1e-6
-190 CBC      = CBC * 1e-6
-200 rate_H   = 10^-pk_H * ACT("H+")^nH / ((1 + aAl / CAl)^yAl * (1 + BC / CBC)^xBC)
-210 
-220 REM # rate by hydrolysis
-230 pkH2O = get(-99, 15) : yAl = get(-99, 16) : CAl = get(-99, 17) : xBC = get(-99, 18) : CBC = get(-99, 19) : zSi = get(-99, 20) : CSi = get(-99, 21)
-240 CAl      = CAl * 1e-6
-250 CBC      = CBC * 1e-6
-260 CSi      = CSi * 1e-6
-270 pk_H2O   = pkH2O - 3 + e_H2O * dif_temp
-280 rate_H2O = 10^-pk_H2O / ((1 + aAl / CAl)^yAl * (1 + BC / CBC)^xBC * (1 + aSi / CSi)^zSi)
-290 
-300 REM # rate by CO2
-310 pKCO2 = get(-99, 22) : nCO2 = get(-99, 23)
-320 pk_CO2   = pkCO2 - 3 + e_CO2 * dif_temp
-330 rate_CO2 = 10^-pk_CO2 * SR("CO2(g)")^nCO2
-340 
-350 REM # rate by Organic Acids
-360 pkOrg = get(-99, 24) : nOrg = get(-99, 25) : COrg = get(-99, 26)
-370 COrg     = COrg * 1e-6
-380 pk_Org   = pkOrg - 3 + e_OA * dif_temp
-390 rate_Org = 10^-pk_Org * (R / (1 + R / COrg))^nOrg
-400 
-410 REM # rate by OH-
-420 pkOH = get(-99, 27) : wOH = get(-99, 28) : yAl = get(-99, 29) : CAl = get(-99, 30) : xBC = get(-99, 31) : CBC = get(-99, 32) : zSi = get(-99, 33) : CSi = get(-99, 34)
-430 CAl      = CAl * 1e-6
-440 CBC      = CBC * 1e-6
-450 CSi      = CSi * 1e-6
-460 pk_OH    = pkOH - 3 + e_OH * dif_temp
-470 rate_OH  = 10^-pk_OH * ACT("OH-")^wOH / ((1 + aAl / CAl)^yAl * (1 + BC / CBC)^xBC * (1 + aSi / CSi)^zSi)# : print rate_OH
-480 
-490 rate     = rate_H + rate_H2O + rate_CO2 + rate_Org + rate_OH
-500 area     = sp_area * M0 * (M / M0)^0.67
-510 
-520 rate     = roughness * area * rate * affinity
-530 SAVE rate * TIME
--end
-
-Hermanska_rate
-# in KINETICS, define 14 parms:
-# parms affinity m^2/mol roughness, (TABLE 2): (acid)logk25 Aa Ea na (neutral)logk25 Ab Eb (basic)logk25 Ac Ec nc
-# (Note that logk25 values are not used, they were transformed to A's.)
-10  affinity = get(-99, 1) # retrieve number from memory
-20 
-30  REM # specific area m2/mol, surface roughness
-40  sp_area  = get(-99, 2) : roughness = get(-99, 3) 
-50 
-60  REM # gas constant * Tk, act("H+")
-70  RT = 8.314e-3 * TK     : aH = act("H+")
-80  
-90  REM # rate by H+
-100 lgk_H    = get(-99, 4) : Aa = get(-99, 5) : e_H = get(-99, 6) : nH = get(-99, 7)
-110 rate_H   = Aa * exp(- e_H / RT) * aH^nH 
-120 
-130 REM # rate by hydrolysis
-140 lgk_H2O  = get(-99, 8) : Ab = get(-99, 9) : e_H2O = get(-99, 10)
-150 rate_H2O = Ab * exp(- e_H2O / RT)
-160 
-170 REM # rate by OH-
-180 lgk_OH   = get(-99, 11) : Ac = get(-99, 12) : e_OH = get(-99, 13) : nOH = get(-99, 14)
-190 rate_OH  = Ac * exp(- e_OH / RT) * aH^nOH
-200 
-210 rate     = rate_H + rate_H2O + rate_OH
-220 area     = sp_area * M0 * (M / M0)^0.67
-230 
-240 rate     = area * roughness * rate * affinity
-250 SAVE rate * TIME
--end
+MEAN_GAMMAS
+CaCl2    Ca+2  1  Cl-    2
+CaSO4    Ca+2  1  SO4-2  1
+CaCO3    Ca+2  1  CO3-2  1
+Ca(OH)2  Ca+2  1  OH-    2
+MgCl2    Mg+2  1  Cl-    2
+MgSO4    Mg+2  1  SO4-2  1
+MgCO3    Mg+2  1  CO3-2  1
+Mg(OH)2  Mg+2  1  OH-    2
+NaCl     Na+   1  Cl-    1
+Na2SO4   Na+   2  SO4-2  1
+NaHCO3   Na+   1  HCO3-  1
+Na2CO3   Na+   2  CO3-2  1
+NaOH     Na+   1  OH-    1
+KCl      K+    1  Cl-    1
+K2SO4    K+    2  SO4-2  1
+HCO3     K+    1  HCO3-  1
+K2CO3    K+    2  CO3-2  1
+KOH      K+    1  OH-    1
+HCl      H+    1  Cl-    1
+H2SO4    H+    2  SO4-2  1
+HBr      H+    1  Br-    1
 
 RATES
 
@@ -2018,27 +1883,6 @@ Pyrolusite
 200 SAVE moles * SOLN_VOL
   -end
 
-Albite_PK # Palandri and Kharaka, 2004
-10 if parm(1) = 1 then affinity = 1 else affinity = 1 - SR("Albite") : if affinity < parm(1) then SAVE 0 : END
-20 put(affinity, -99, 1) # store value in memory
-30 for i = 2 to 11 : put(parm(i), -99, i) : next i
-40 SAVE calc_value("Palandri_rate")
--end 
-
-Albite_Svd # Sverdrup, 2019
-10 if parm(1) = 1 then affinity = 1 else affinity = 1 - SR("Albite") : if affinity < parm(1) then SAVE 0 : END
-20 put(affinity, -99, 1)
-30 for i = 2 to 34 : put(parm(i), -99, i) : next i
-40 save calc_value("Sverdrup_rate")
--end 
-
-Albite_Hermanska # Hermanska et al., 2022, 2023
-10 if parm(1) = 1 then affinity = 1 else affinity = 1 - SR("Albite") : if affinity < parm(1) then SAVE 0 : END
-20 put(affinity, -99, 1) # store value in memory
-30 for i = 2 to 14 : put(parm(i), -99, i) : next i
-40 SAVE calc_value("Hermanska_rate")
--end 
-END
 # =============================================================================================
 #(a) means amorphous. (d) means disordered, or less crystalline. 
 #(14A) refers to 14 angstrom spacing of clay planes. FeS(ppt), 
diff --git a/CMakeLists.txt b/CMakeLists.txt
index 296e5384..f9556b98 100644
--- a/CMakeLists.txt
+++ b/CMakeLists.txt
@@ -5,9 +5,11 @@ set(phreeqc_DATABASE
   frezchem.dat
   iso.dat
   llnl.dat
+  kinec.v2.dat
   minteq.dat
   minteq.v4.dat
   phreeqc.dat
+  phreeqc_rates.dat
   PHREEQC_ThermoddemV1.10_15Dec2020.dat
   pitzer.dat
   sit.dat
diff --git a/Makefile.am b/Makefile.am
index 1c468a37..571bde55 100644
--- a/Makefile.am
+++ b/Makefile.am
@@ -12,11 +12,13 @@ DATABASE=\
 	core10.dat\
 	frezchem.dat\
 	iso.dat\
+	kinec.v2.dat\
 	llnl.dat\
 	minteq.dat\
 	minteq.v4.dat\
 	PHREEQC_ThermoddemV1.10_15Dec2020.dat\
 	phreeqc.dat\
+	phreeqc_rates.dat\
 	pitzer.dat\
 	sit.dat\
 	Tipping_Hurley.dat\
diff --git a/kinetic_rates.dat b/kinetic_rates.dat
deleted file mode 100644
index 6f9ae3e6..00000000
--- a/kinetic_rates.dat
+++ /dev/null
@@ -1,152 +0,0 @@
-# Subroutines for calculating mineral dissolution rates from compilations by Palandri and Kharaka (2004), Sverdrup et al. (2019), and Hermanska et al., 2022, 2023.
-# Numbers can be copied from the tables in the publications; when unavailable enter -30 for log_k, 0 for exponents and 1 for other parameters.
-  # The data are entered in a KINETICS block with -parms. For example for the Albite rate of Palandri and Kharaka, Table 13:
-
-    # KINETICS 1
-    # Albite_PK
-    # -formula NaAlSi3O8
-
-    # # parms affinity_factor m^2/mol roughness, lgkH  e_H  nH, lgkH2O e_H2O, lgkOH e_OH nOH
-    # # parm number        1       2          3,    4    5   6,      7     8,   9     10  11
-
-    # -parms    0 1 1,    -10.16 65.0 0.457,   -12.56 69.8,   -15.60 71.0 -0.572  # parms 4-11 from TABLE 13
-
-    # In the RATES block, they are stored in memory, and retrieved by the subroutine calc_value("Palandri_rate").
-
-    # RATES
-    # Albite_PK # Palandri and Kharaka, 2004
-    # 10 if parm(1) = 1 then affinity = 1 else affinity = 1 - SR("Albite") : if affinity < parm(1) then SAVE 0 : END
-    # 20 put(affinity, -99, 1) # store value in memory
-    # 30 for i = 2 to 11 : put(parm(i), -99, i) : next i
-    # 40 SAVE calc_value("Palandri_rate")
-    # -end 
-
-# For an example file using the rates, see: kinetic_rates.phr in https://www.hydrochemistry.eu/exmpls/kin_silicates.html
-
-# References
-# Palandri, J.L. and Kharaka, J.K. (2004). A compilation of rate parameters of water-mineral interaction kinetics for application to geochemical modeling. USGS Open-File Report 2004-1068.
-# Sverdrup, H.U., Oelkers, E., Erlandsson Lampa, M., Belyazid, S., Kurz, D. and Akselsson, C. (2019). Reviews and Syntheses: weathering of silicate minerals in soils and watersheds: parameterization of the weathering kinetics module in the PROFILE and ForSAFE models. Biogeosciences Discuss. 1-58.
-# Hermansk�, M., Voigt, M.J., Marieni, C., Declercq, J. and Oelkers, E.H., 2022. A comprehensive and internally consistent mineral dissolution rate database: Part I: Primary silicate minerals and glasses. Chemical Geology, 597, p.120807
-# Hermansk�, M., Voigt, M.J., Marieni, C., Declercq, J. and Oelkers, E.H., 2023. A comprehensive and consistent mineral dissolution rate database: Part II: Secondary silicate minerals. Chemical Geology, p.121632.
-
-CALCULATE_VALUES
-Palandri_rate
-# in KINETICS, define 11 parms:
-# affinity_factor m^2/mol roughness, lgkH  e_H  nH, lgkH2O e_H2O, lgkOH e_OH nOH
-# parm number  1       2          3,    4    5   6,      7     8,   9     10  11
-10  affinity = get(-99, 1) # retrieve number from memory
-20 
-30  REM # specific area m2/mol, surface roughness
-40  sp_area  = get(-99, 2) : roughness = get(-99, 3) 
-50 
-60  REM # temperature factor, gas constant
-70  dif_temp = 1 / TK - 1 / 298 : R = 2.303 * 8.314e-3 : dT_R = dif_temp / R
-80  
-90  REM # rate by H+
-100 lgk_H    = get(-99, 4) : e_H = get(-99, 5) : nH = get(-99, 6)
-110 rate_H   = 10^(lgk_H - e_H * dT_R) * ACT("H+")^nH 
-120 
-130 REM # rate by hydrolysis
-140 lgk_H2O  = get(-99, 7) : e_H2O = get(-99, 8)
-150 rate_H2O = 10^(lgk_H2O - e_H2O * dT_R)
-160 
-170 REM # rate by OH-
-180 lgk_OH   = get(-99, 9) : e_OH = get(-99, 10) : nOH = get(-99, 11)
-190 rate_OH  = 10^(lgk_OH - e_OH * dT_R) * ACT("H+")^nOH
-200 
-210 rate     = rate_H + rate_H2O + rate_OH
-220 area     = sp_area * M0 * (M / M0)^0.67
-230 
-240 rate     = area * roughness * rate * affinity
-250 SAVE rate * TIME
--end
-
-Sverdrup_rate
-# in KINETICS, define 34 parms:
-#          affinity m^2/mol roughness, temperature_factors (TABLE 4): e_H e_H2O e_CO2 e_OA e_OH,\
-# (TABLE 3): pkH  nH yAl CAl xBC CBC,   pKH2O yAl CAl xBC CBC zSi CSi,  pKCO2 nCO2  pkOrg nOrg COrg, pkOH wOH yAl CAl xBC CBC zSi CSi
-10  affinity = get(-99, 1)
-20 
-30  REM # specific area m2/mol, surface roughness
-40  sp_area = get(-99, 2) : roughness = get(-99, 3) 
-50 
-60  REM # temperature factors
-70  dif_temp = 1 / TK - 1 / 281
-80  e_H = get(-99, 4) : e_H2O = get(-99, 5) : e_CO2 = get(-99, 6) : e_OA = get(-99, 7) : e_OH = get(-99, 8) 
-90  
-100 BC       = ACT("Na+") + ACT("K+") + ACT("Mg+2") + ACT("Ca+2")
-110 aAl      = act("Al+3")
-120 aSi      = act("H4SiO4")
-130 R        = tot("OrganicMatter")
-140 
-150 REM # rate by H+
-160 pkH = get(-99, 9) : nH = get(-99, 10) : yAl = get(-99, 11) : CAl = get(-99, 12) : xBC = get(-99, 13) : CBC = get(-99, 14)
-170 pk_H     = pkH - 3 + e_H * dif_temp
-180 CAl      = CAl * 1e-6
-190 CBC      = CBC * 1e-6
-200 rate_H   = 10^-pk_H * ACT("H+")^nH / ((1 + aAl / CAl)^yAl * (1 + BC / CBC)^xBC)
-210 
-220 REM # rate by hydrolysis
-230 pkH2O = get(-99, 15) : yAl = get(-99, 16) : CAl = get(-99, 17) : xBC = get(-99, 18) : CBC = get(-99, 19) : zSi = get(-99, 20) : CSi = get(-99, 21)
-240 CAl      = CAl * 1e-6
-250 CBC      = CBC * 1e-6
-260 CSi      = CSi * 1e-6
-270 pk_H2O   = pkH2O - 3 + e_H2O * dif_temp
-280 rate_H2O = 10^-pk_H2O / ((1 + aAl / CAl)^yAl * (1 + BC / CBC)^xBC * (1 + aSi / CSi)^zSi)
-290 
-300 REM # rate by CO2
-310 pKCO2 = get(-99, 22) : nCO2 = get(-99, 23)
-320 pk_CO2   = pkCO2 - 3 + e_CO2 * dif_temp
-330 rate_CO2 = 10^-pk_CO2 * SR("CO2(g)")^nCO2
-340 
-350 REM # rate by Organic Acids
-360 pkOrg = get(-99, 24) : nOrg = get(-99, 25) : COrg = get(-99, 26)
-370 COrg     = COrg * 1e-6
-380 pk_Org   = pkOrg - 3 + e_OA * dif_temp
-390 rate_Org = 10^-pk_Org * (R / (1 + R / COrg))^nOrg
-400 
-410 REM # rate by OH-
-420 pkOH = get(-99, 27) : wOH = get(-99, 28) : yAl = get(-99, 29) : CAl = get(-99, 30) : xBC = get(-99, 31) : CBC = get(-99, 32) : zSi = get(-99, 33) : CSi = get(-99, 34)
-430 CAl      = CAl * 1e-6
-440 CBC      = CBC * 1e-6
-450 CSi      = CSi * 1e-6
-460 pk_OH    = pkOH - 3 + e_OH * dif_temp
-470 rate_OH  = 10^-pk_OH * ACT("OH-")^wOH / ((1 + aAl / CAl)^yAl * (1 + BC / CBC)^xBC * (1 + aSi / CSi)^zSi)# : print rate_OH
-480 
-490 rate     = rate_H + rate_H2O + rate_CO2 + rate_Org + rate_OH
-500 area     = sp_area * M0 * (M / M0)^0.67
-510 
-520 rate     = roughness * area * rate * affinity
-530 SAVE rate * TIME
--end
-
-Hermanska_rate
-# in KINETICS, define 14 parms:
-# parms affinity m^2/mol roughness, (TABLE 2): (acid)logk25 Aa Ea na (neutral)logk25 Ab Eb (basic)logk25 Ac Ec nc
-# (Note that logk25 values are not used, they were transformed to A's.)
-10  affinity = get(-99, 1) # retrieve number from memory
-20 
-30  REM # specific area m2/mol, surface roughness
-40  sp_area  = get(-99, 2) : roughness = get(-99, 3) 
-50 
-60  REM # gas constant * Tk, act("H+")
-70  RT = 8.314e-3 * TK     : aH = act("H+")
-80  
-90  REM # rate by H+
-100 lgk_H    = get(-99, 4) : Aa = get(-99, 5) : e_H = get(-99, 6) : nH = get(-99, 7)
-110 rate_H   = Aa * exp(- e_H / RT) * aH^nH 
-120 
-130 REM # rate by hydrolysis
-140 lgk_H2O  = get(-99, 8) : Ab = get(-99, 9) : e_H2O = get(-99, 10)
-150 rate_H2O = Ab * exp(- e_H2O / RT)
-160 
-170 REM # rate by OH-
-180 lgk_OH   = get(-99, 11) : Ac = get(-99, 12) : e_OH = get(-99, 13) : nOH = get(-99, 14)
-190 rate_OH  = Ac * exp(- e_OH / RT) * aH^nOH
-200 
-210 rate     = rate_H + rate_H2O + rate_OH
-220 area     = sp_area * M0 * (M / M0)^0.67
-230 
-240 rate     = area * roughness * rate * affinity
-250 SAVE rate * TIME
--end
diff --git a/phreeqc.dat b/phreeqc.dat
index eb6e2aa1..6bfc87cd 100644
--- a/phreeqc.dat
+++ b/phreeqc.dat
@@ -1570,163 +1570,28 @@ SURFACE_SPECIES
 	Hfo_wOH + H4SiO4 = Hfo_wH2SiO4- + H+ + H2O  ; log_K  -3.22
 	Hfo_wOH + H4SiO4 = Hfo_wHSiO4-2 + 2H+ + H2O ; log_K -11.69
 
-
-CALCULATE_VALUES
-
-#INCLUDE$ \phreeqc\database\kinetic_rates.dat
-# Loads subroutines for calculating mineral dissolution rates compiled by Palandri and Kharaka (2004), Sverdrup et al. (2019), and Hermanska et al., 2022, 2023.
-# Numbers can be copied from the tables in the publications; when unavailable enter -30 for log_k, 0 for exponents and 1 for other parameters.
-
-# For an example file using the rates, see: kinetic_rates.phr from https://www.hydrochemistry.eu/exmpls/kin_silicates.html
-
-# References
-# Palandri, J.L. and Kharaka, J.K. (2004). A compilation of rate parameters of water-mineral interaction kinetics for application to geochemical modeling. USGS Open-File Report 2004-1068.
-# Sverdrup, H.U., Oelkers, E., Erlandsson Lampa, M., Belyazid, S., Kurz, D. and Akselsson, C. (2019). Reviews and Syntheses: weathering of silicate minerals in soils and watersheds: parameterization of the weathering kinetics module in the PROFILE and ForSAFE models. Biogeosciences Discuss. 1-58.
-# Hermansk�, M., Voigt, M.J., Marieni, C., Declercq, J. and Oelkers, E.H., 2022. A comprehensive and internally consistent mineral dissolution rate database: Part I: Primary silicate minerals and glasses. Chemical Geology, 597, p.120807
-# Hermansk�, M., Voigt, M.J., Marieni, C., Declercq, J. and Oelkers, E.H., 2023. A comprehensive and consistent mineral dissolution rate database: Part II: Secondary silicate minerals. Chemical Geology, p.121632.
-# Subroutines for calculating mineral dissolution rates from compilations by Palandri and Kharaka (2004), Sverdrup et al. (2019), and Hermanska et al., 2022, 2023.
-# Numbers can be copied from the tables in the publications; when unavailable enter -30 for log_k, 0 for exponents and 1 for other parameters.
-  # The data are entered in a KINETICS block with -parms. For example for the Albite rate of Palandri and Kharaka, Table 13:
-
-    # KINETICS 1
-    # Albite_PK
-    # -formula NaAlSi3O8
-
-    # # parms affinity_factor m^2/mol roughness, lgkH  e_H  nH, lgkH2O e_H2O, lgkOH e_OH nOH
-    # # parm number        1       2          3,    4    5   6,      7     8,   9     10  11
-
-    # -parms    0 1 1,    -10.16 65.0 0.457,   -12.56 69.8,   -15.60 71.0 -0.572  # parms 4-11 from TABLE 13
-
-    # In the RATES block, they are stored in memory, and retrieved by the subroutine calc_value("Palandri_rate").
-
-    # RATES
-    # Albite_PK # Palandri and Kharaka, 2004
-    # 10 if parm(1) = 1 then affinity = 1 else affinity = 1 - SR("Albite") : if affinity < parm(1) then SAVE 0 : END
-    # 20 put(affinity, -99, 1) # store value in memory
-    # 30 for i = 2 to 11 : put(parm(i), -99, i) : next i
-    # 40 SAVE calc_value("Palandri_rate")
-    # -end 
-
-Palandri_rate
-# in KINETICS, define 11 parms:
-# affinity_factor m^2/mol roughness, lgkH  e_H  nH, lgkH2O e_H2O, lgkOH e_OH nOH
-# parm number  1       2          3,    4    5   6,      7     8,   9     10  11
-10  affinity = get(-99, 1) # retrieve number from memory
-20 
-30  REM # specific area m2/mol, surface roughness
-40  sp_area  = get(-99, 2) : roughness = get(-99, 3) 
-50 
-60  REM # temperature factor, gas constant
-70  dif_temp = 1 / TK - 1 / 298 : R = 2.303 * 8.314e-3 : dT_R = dif_temp / R
-80  
-90  REM # rate by H+
-100 lgk_H    = get(-99, 4) : e_H = get(-99, 5) : nH = get(-99, 6)
-110 rate_H   = 10^(lgk_H - e_H * dT_R) * ACT("H+")^nH 
-120 
-130 REM # rate by hydrolysis
-140 lgk_H2O  = get(-99, 7) : e_H2O = get(-99, 8)
-150 rate_H2O = 10^(lgk_H2O - e_H2O * dT_R)
-160 
-170 REM # rate by OH-
-180 lgk_OH   = get(-99, 9) : e_OH = get(-99, 10) : nOH = get(-99, 11)
-190 rate_OH  = 10^(lgk_OH - e_OH * dT_R) * ACT("H+")^nOH
-200 
-210 rate     = rate_H + rate_H2O + rate_OH
-220 area     = sp_area * M0 * (M / M0)^0.67
-230 
-240 rate     = area * roughness * rate * affinity
-250 SAVE rate * TIME
--end
-
-Sverdrup_rate
-# in KINETICS, define 34 parms:
-#          affinity m^2/mol roughness, temperature_factors (TABLE 4): e_H e_H2O e_CO2 e_OA e_OH,\
-# (TABLE 3): pkH  nH yAl CAl xBC CBC,   pKH2O yAl CAl xBC CBC zSi CSi,  pKCO2 nCO2  pkOrg nOrg COrg, pkOH wOH yAl CAl xBC CBC zSi CSi
-10  affinity = get(-99, 1)
-20 
-30  REM # specific area m2/mol, surface roughness
-40  sp_area = get(-99, 2) : roughness = get(-99, 3) 
-50 
-60  REM # temperature factors
-70  dif_temp = 1 / TK - 1 / 281
-80  e_H = get(-99, 4) : e_H2O = get(-99, 5) : e_CO2 = get(-99, 6) : e_OA = get(-99, 7) : e_OH = get(-99, 8) 
-90  
-100 BC       = ACT("Na+") + ACT("K+") + ACT("Mg+2") + ACT("Ca+2")
-110 aAl      = act("Al+3")
-120 aSi      = act("H4SiO4")
-130 R        = tot("OrganicMatter")
-140 
-150 REM # rate by H+
-160 pkH = get(-99, 9) : nH = get(-99, 10) : yAl = get(-99, 11) : CAl = get(-99, 12) : xBC = get(-99, 13) : CBC = get(-99, 14)
-170 pk_H     = pkH - 3 + e_H * dif_temp
-180 CAl      = CAl * 1e-6
-190 CBC      = CBC * 1e-6
-200 rate_H   = 10^-pk_H * ACT("H+")^nH / ((1 + aAl / CAl)^yAl * (1 + BC / CBC)^xBC)
-210 
-220 REM # rate by hydrolysis
-230 pkH2O = get(-99, 15) : yAl = get(-99, 16) : CAl = get(-99, 17) : xBC = get(-99, 18) : CBC = get(-99, 19) : zSi = get(-99, 20) : CSi = get(-99, 21)
-240 CAl      = CAl * 1e-6
-250 CBC      = CBC * 1e-6
-260 CSi      = CSi * 1e-6
-270 pk_H2O   = pkH2O - 3 + e_H2O * dif_temp
-280 rate_H2O = 10^-pk_H2O / ((1 + aAl / CAl)^yAl * (1 + BC / CBC)^xBC * (1 + aSi / CSi)^zSi)
-290 
-300 REM # rate by CO2
-310 pKCO2 = get(-99, 22) : nCO2 = get(-99, 23)
-320 pk_CO2   = pkCO2 - 3 + e_CO2 * dif_temp
-330 rate_CO2 = 10^-pk_CO2 * SR("CO2(g)")^nCO2
-340 
-350 REM # rate by Organic Acids
-360 pkOrg = get(-99, 24) : nOrg = get(-99, 25) : COrg = get(-99, 26)
-370 COrg     = COrg * 1e-6
-380 pk_Org   = pkOrg - 3 + e_OA * dif_temp
-390 rate_Org = 10^-pk_Org * (R / (1 + R / COrg))^nOrg
-400 
-410 REM # rate by OH-
-420 pkOH = get(-99, 27) : wOH = get(-99, 28) : yAl = get(-99, 29) : CAl = get(-99, 30) : xBC = get(-99, 31) : CBC = get(-99, 32) : zSi = get(-99, 33) : CSi = get(-99, 34)
-430 CAl      = CAl * 1e-6
-440 CBC      = CBC * 1e-6
-450 CSi      = CSi * 1e-6
-460 pk_OH    = pkOH - 3 + e_OH * dif_temp
-470 rate_OH  = 10^-pk_OH * ACT("OH-")^wOH / ((1 + aAl / CAl)^yAl * (1 + BC / CBC)^xBC * (1 + aSi / CSi)^zSi)# : print rate_OH
-480 
-490 rate     = rate_H + rate_H2O + rate_CO2 + rate_Org + rate_OH
-500 area     = sp_area * M0 * (M / M0)^0.67
-510 
-520 rate     = roughness * area * rate * affinity
-530 SAVE rate * TIME
--end
-
-Hermanska_rate
-# in KINETICS, define 14 parms:
-# parms affinity m^2/mol roughness, (TABLE 2): (acid)logk25 Aa Ea na (neutral)logk25 Ab Eb (basic)logk25 Ac Ec nc
-# (Note that logk25 values are not used, they were transformed to A's.)
-10  affinity = get(-99, 1) # retrieve number from memory
-20 
-30  REM # specific area m2/mol, surface roughness
-40  sp_area  = get(-99, 2) : roughness = get(-99, 3) 
-50 
-60  REM # gas constant * Tk, act("H+")
-70  RT = 8.314e-3 * TK     : aH = act("H+")
-80  
-90  REM # rate by H+
-100 lgk_H    = get(-99, 4) : Aa = get(-99, 5) : e_H = get(-99, 6) : nH = get(-99, 7)
-110 rate_H   = Aa * exp(- e_H / RT) * aH^nH 
-120 
-130 REM # rate by hydrolysis
-140 lgk_H2O  = get(-99, 8) : Ab = get(-99, 9) : e_H2O = get(-99, 10)
-150 rate_H2O = Ab * exp(- e_H2O / RT)
-160 
-170 REM # rate by OH-
-180 lgk_OH   = get(-99, 11) : Ac = get(-99, 12) : e_OH = get(-99, 13) : nOH = get(-99, 14)
-190 rate_OH  = Ac * exp(- e_OH / RT) * aH^nOH
-200 
-210 rate     = rate_H + rate_H2O + rate_OH
-220 area     = sp_area * M0 * (M / M0)^0.67
-230 
-240 rate     = area * roughness * rate * affinity
-250 SAVE rate * TIME
--end
+MEAN_GAMMAS
+CaCl2    Ca+2  1  Cl-    2
+CaSO4    Ca+2  1  SO4-2  1
+CaCO3    Ca+2  1  CO3-2  1
+Ca(OH)2  Ca+2  1  OH-    2
+MgCl2    Mg+2  1  Cl-    2
+MgSO4    Mg+2  1  SO4-2  1
+MgCO3    Mg+2  1  CO3-2  1
+Mg(OH)2  Mg+2  1  OH-    2
+NaCl     Na+   1  Cl-    1
+Na2SO4   Na+   2  SO4-2  1
+NaHCO3   Na+   1  HCO3-  1
+Na2CO3   Na+   2  CO3-2  1
+NaOH     Na+   1  OH-    1
+KCl      K+    1  Cl-    1
+K2SO4    K+    2  SO4-2  1
+HCO3     K+    1  HCO3-  1
+K2CO3    K+    2  CO3-2  1
+KOH      K+    1  OH-    1
+HCl      H+    1  Cl-    1
+H2SO4    H+    2  SO4-2  1
+HBr      H+    1  Br-    1
 
 RATES
 
@@ -2031,26 +1896,6 @@ Pyrolusite
 200 SAVE moles * SOLN_VOL
   -end
 
-Albite_PK # Palandri and Kharaka, 2004
-10 if parm(1) = 1 then affinity = 1 else affinity = 1 - SR("Albite") : if affinity < parm(1) then SAVE 0 : END
-20 put(affinity, -99, 1) # store value in memory
-30 for i = 2 to 11 : put(parm(i), -99, i) : next i
-40 SAVE calc_value("Palandri_rate")
--end 
-
-Albite_Svd # Sverdrup, 2019
-10 if parm(1) = 1 then affinity = 1 else affinity = 1 - SR("Albite") : if affinity < parm(1) then SAVE 0 : END
-20 put(affinity, -99, 1)
-30 for i = 2 to 34 : put(parm(i), -99, i) : next i
-40 save calc_value("Sverdrup_rate")
--end 
-
-Albite_Hermanska # Hermanska et al., 2022, 2023
-10 if parm(1) = 1 then affinity = 1 else affinity = 1 - SR("Albite") : if affinity < parm(1) then SAVE 0 : END
-20 put(affinity, -99, 1) # store value in memory
-30 for i = 2 to 14 : put(parm(i), -99, i) : next i
-40 SAVE calc_value("Hermanska_rate")
--end 
 END
 # =============================================================================================
 #(a) means amorphous. (d) means disordered, or less crystalline. 
diff --git a/phreeqc_rates.dat b/phreeqc_rates.dat
new file mode 100644
index 00000000..97fb40f1
--- /dev/null
+++ b/phreeqc_rates.dat
@@ -0,0 +1,2711 @@
+# PHREEQC.DAT for calculating temperature and pressure dependence of reactions, and the specific conductance and viscosity of the solution. Based on:
+#   diffusion coefficients and molal volumina of aqueous species, solubility and volume of minerals, and critical temperatures and pressures of gases in Peng-Robinson's EOS.
+# Details are given at the end of this file.
+
+SOLUTION_MASTER_SPECIES
+#
+#element  species	 alk	gfw_formula	element_gfw
+#
+H	    H+		-1.0	   H		  1.008
+H(0)	    H2		 0	   H
+H(1)	    H+		-1.0	   H   
+E	     e-		 0	   0		   0
+O	   H2O		 0	   O		  16.0
+O(0)	    O2		 0	   O
+O(-2)	   H2O		 0	   0
+Ca	    Ca+2 	 0	  Ca		 40.08
+Mg	    Mg+2 	 0	  Mg		 24.312
+Na	    Na+		 0	  Na		 22.9898
+K	     K+		 0	  K		 39.102
+Fe	    Fe+2 	 0	  Fe		 55.847
+Fe(+2)	    Fe+2 	 0	  Fe
+Fe(+3)	    Fe+3 	-2.0	  Fe
+Mn	    Mn+2 	 0	  Mn		 54.938
+Mn(+2)	    Mn+2 	 0	  Mn
+Mn(+3)	    Mn+3 	 0	  Mn
+Al	    Al+3 	 0	  Al		 26.9815
+Ba	    Ba+2 	 0	  Ba		 137.34
+Sr	    Sr+2 	 0	  Sr		 87.62
+Si	 H4SiO4		 0	SiO2	 	 28.0843
+Cl	    Cl-		 0	  Cl		 35.453
+C	   CO3-2	 2.0	HCO3		 12.0111
+C(+4)	   CO3-2	 2.0	HCO3
+C(-4)	   CH4		 0	 CH4
+Alkalinity CO3-2	 1.0	Ca0.5(CO3)0.5	  50.05
+S	   SO4-2	 0	 SO4		  32.064
+S(6)	   SO4-2	 0	 SO4
+S(-2)	     HS-	 1.0	   S
+N	    NO3- 	 0	   N		  14.0067
+N(+5)		NO3-	0	N
+N(+3)		NO2-	0	N
+N(0)	     N2		 0	   N
+N(-3)		NH4+	0	N		14.0067
+#Amm	   AmmH+	 0	AmmH		  17.031
+B	   H3BO3	 0	   B		  10.81
+P	    PO4-3	 2.0	   P		  30.9738
+F	      F-	 0	   F		  18.9984
+Li	     Li+	 0	  Li		   6.939
+Br	     Br-	 0	  Br		  79.904
+Zn	     Zn+2	 0	  Zn		  65.37
+Cd	     Cd+2	 0	  Cd		 112.4
+Pb	     Pb+2	 0	  Pb		 207.19
+Cu	     Cu+2	 0	  Cu		  63.546
+Cu(+2)	     Cu+2	 0	  Cu
+Cu(+1)	     Cu+1	 0	  Cu
+# redox-uncoupled gases
+Hdg	     Hdg	 0	 Hdg		   2.016 # H2 gas
+Oxg	     Oxg	 0	 Oxg		  32 # O2 gas
+Mtg	     Mtg	 0	 Mtg		  16.032 # CH4 gas
+Sg		H2Sg	 0.0	H2Sg		32.064 # H2S gas
+Ntg	     Ntg	 0	 Ntg		  28.0134 # N2 gas
+
+SOLUTION_SPECIES
+H+ = H+
+	-gamma	9.0     0
+	-viscosity  9.35e-2  -8.31e-2  2.487e-2  4.49e-4  2.01e-2  1.570 # for viscosity parameters see ref. 4
+	-dw	9.31e-9  838  16.315  0  2.376  24.01  0
+#		Dw(25 C) dw_T  a      a2  visc   a3    a_v_dif
+# Dw(TK) = 9.31e-9 * exp(838 / TK - 838 / 298.15) * viscos_0_25 / viscos_0_tc
+# a = DH ion size, a2 = exponent, visc = viscosity exponent, a3(H+) = 24.01 = new dw calculation from A.D. 2024, a_v_dif = exponent in (viscos_0_tc / viscos)^a_v_dif
+
+# For SC, Dw(TK) *=  (viscos_0_tc / viscos)^visc (visc = 2.376 for H+)
+# a3 > 5 or a3 = 0 or not defined ? ka = DH_B * a * (1 + (vm - v0))^a2 * mu^0.5, in Debye-Onsager eqn. (a2 = Vm = 0 for H+, the reference for Vm)
+# a3 = -10 ? ka = DH_B * a * mu^a2  (Define a3 = -10, not used in this database.) (a3 = 24.01 for H+, a flag.)
+# -3 < a3 < 4 ? ka = DH_B * a2 * mu^0.5 / (1 + mu^a3), Appelo, 2017: Dw(I) = Dw(TK) * exp(-a * DH_A * z * sqrt_mu / (1 + ka)) (Sr+2 in this database)
+
+# If a_v_dif <> 0, Dw(TK) *= (viscos_0_tc / viscos)^a_v_dif in TRANSPORT.
+e- = e-
+H2O = H2O
+	-dw	2.299e-9  -254
+# H2O + 0.01e- = H2O-0.01; -log_k -9 # aids convergence
+Li+ = Li+
+	-gamma	6.0     0 # The apparent volume parameters are defined in ref. 1 & 2
+	-Vm	-0.419  -0.069  13.16  -2.78  0.416  0  0.296  -12.4  -2.74e-3  1.26 # ref. 2 and Ellis, 1968, J. Chem. Soc. A, 1138
+	-viscosity  0.162  -2.45e-2  3.73e-2  9.7e-4  8.1e-4  2.087 # < 10 M LiCl
+	-dw	1.03e-9  -14  4.03  0.8341  1.679
+Na+ = Na+
+	-gamma	4.0     0.075
+	-gamma	4.08 0.082 # halite solubility
+	-Vm	2.28  -4.38  -4.1  -0.586  0.09  4  0.3  52  -3.33e-3  0.566
+	# -Vm   2.28  -4.38  -4.1  -0.586  0.09  4  0.3  52  -3.33e-3  0.45 # for densities (rho) when I > 3.
+	-viscosity  0.1387  -8.66e-2  1.25e-2  1.45e-2  7.5e-3  1.062
+	-dw	1.33e-9  75  3.627  0  0.7037
+K+ = K+
+	-gamma	3.5     0.015
+	-Vm	3.322  -1.473  6.534  -2.712  9.06e-2  3.5  0  29.7  0  1
+	-viscosity  0.116  -0.191  1.52e-2  1.40e-2  2.59e-2  0.9028
+	-dw	1.96e-9  254  3.484  0  0.1964
+Mg+2 = Mg+2
+	-gamma	5.5     0.20
+	-Vm	-1.410  -8.6  11.13  -2.39  1.332  5.5  1.29  -32.9  -5.86e-3  1
+	-viscosity  0.426  0  0  1.66e-3  4.32e-3  2.461
+	-dw	0.705e-9  -4  5.569  0  1.047
+Ca+2 = Ca+2
+	-gamma	5.0     0.1650
+	-Vm     -0.3456  -7.252  6.149  -2.479  1.239  5  1.60  -57.1  -6.12e-3  1
+	-viscosity  0.359  -0.158  4.2e-2  1.5e-3  8.04e-3  2.30 # ref. 4, CaCl2 < 6 M
+	-dw	0.792e-9  34  5.411  0  1.046
+Sr+2 = Sr+2
+	-gamma	5.260	0.121
+	-Vm	-1.57e-2  -10.15  10.18  -2.36  0.860  5.26  0.859  -27.0  -4.1e-3  1.97
+	-viscosity  0.472  -0.252  5.51e-3  3.67e-3  0  1.876
+	-dw	0.794e-9  160  0.680  0.767  1e-9  0.912
+Ba+2 = Ba+2
+	-gamma	5.0  0
+	-gamma	4.0  0.153 # Barite solubility
+	-Vm	2.063  -10.06  1.9534  -2.36  0.4218  5  1.58  -12.03  -8.35e-3  1
+	-viscosity  0.338  -0.227  1.39e-2  3.07e-2  0  0.768
+	-dw	0.848e-9  174  10.53  0  3.0
+Fe+2 = Fe+2
+	-gamma  6.0	0
+	-Vm	-0.3255  -9.687  1.536  -2.379  0.3033  6  -4.21e-2  39.7  0  1
+	-dw	0.719e-9
+Mn+2 = Mn+2
+	-gamma  6.0	0
+	-Vm	-1.10  -8.03  4.08  -2.45  1.4  6  8.07  0  -1.51e-2  0.118
+	-dw	0.688e-9
+Al+3 = Al+3
+	-gamma  9.0	0
+	-Vm	-2.28  -17.1  10.9  -2.07  2.87  9  0  0  5.5e-3  1 # ref. 2 and Barta and Hepler, 1986, Can. J.C. 64, 353.
+	-dw	0.559e-9
+H4SiO4 = H4SiO4
+	-Vm	10.5  1.7  20  -2.7  0.1291 # supcrt + 2*H2O in a1
+	-dw	1.10e-9
+Cl- = Cl-
+	-gamma	3.5     0.015
+	-gamma	3.63  0.017 # cf. pitzer.dat
+	-Vm	4.465  4.801  4.325  -2.847  1.748  0  -0.331  20.16  0  1
+	-viscosity  0  0  0  0  0  0  1 # the reference solute
+	-dw	2.033e-9  216  3.160  0.2071  0.7432
+CO3-2 = CO3-2
+	-gamma	5.4	0
+	-Vm	6.09  -2.78  -0.405  -5.30  5.02  0  0.169  101  -1.38e-2  0.9316
+	-viscosity  -0.5  0.6521  5.44e-3  1.06e-3  -2.18e-2  1.208  -2.147
+	-dw	0.955e-9  -103  2.246  7.13e-2  0.3686
+SO4-2 = SO4-2
+	-gamma  5.0	-0.04
+	-Vm  -7.77  43.17  176  -51.45  3.794  0  42.99  -541  -0.145  0.45 # with analytical_expressions for log K of NaSO4-, KSO4- & MgSO4, 0 - 200 oC
+	-viscosity  -0.30  0.501  2.57e-3  0.195  3.14e-2  2.015  0.605
+	-dw	1.07e-9  -114  17  6.02e-2  4.94e-2
+NO3- = NO3-
+	-gamma	3.0	0
+	-Vm	6.32  6.78  0  -3.06  0.346  0  0.93  0  -0.012  1
+	-viscosity  8.37e-2  -0.458  1.54e-2  0.340  1.79e-2  5.02e-2  0.7381
+	-dw	1.90e-9  104  1.11
+#AmmH+ = AmmH+
+#	-gamma	2.5	0
+#	-Vm	5.35  2.345  3.72  -2.88 1.55  2.5  -4.54  217  2.344e-2  0.569
+#	-viscosity  9.9e-2  -0.159  1.36e-2  6.51e-3  3.21e-2  0.972
+#	-dw	1.98e-9  178  3.747  0  1.220
+H3BO3 = H3BO3
+	-Vm 7.0643  8.8547  3.5844  -3.1451  -0.20  # supcrt
+	-dw	1.1e-9
+PO4-3 = PO4-3
+	-gamma  4.0	0
+	-Vm	1.24  -9.07  9.31  -2.4  5.61  0  0  0  -1.41e-2  1
+	-dw	0.612e-9
+F- = F-
+	-gamma	3.5     0
+	-Vm	0.928  1.36  6.27  -2.84  1.84  0  0  -0.318  0  1
+	-viscosity  0  2.85e-2  1.35e-2  6.11e-2  4.38e-3  1.384  0.586
+	-dw	1.46e-9  -36  4.352
+Br- = Br-
+	-gamma  3.0	0
+	-Vm	6.72  2.85  4.21  -3.14  1.38  0  -9.56e-2  7.08  -1.56e-3  1
+	-viscosity  -1.15e-2  -5.75e-2  5.72e-2  1.46e-2  0.116  0.9295  0.820
+	-dw	2.01e-9  139  2.94  0  1.304
+Zn+2 = Zn+2
+	-gamma  5.0	0
+	-Vm	-1.96  -10.4  14.3  -2.35  1.46  5  -1.43  24  1.67e-2  1.11
+	-dw	0.715e-9
+Cd+2 = Cd+2
+	-Vm	1.63  -10.7  1.01  -2.34  1.47  5  0  0  0  1
+	-dw	0.717e-9
+Pb+2 = Pb+2
+	-Vm	-0.0051  -7.7939  8.8134  -2.4568  1.0788 4.5 # supcrt
+	-dw	0.945e-9
+Cu+2 = Cu+2
+	-gamma  6.0	0
+	-Vm	-1.13  -10.5  7.29  -2.35  1.61  6  9.78e-2  0  3.42e-3  1
+	-dw	0.733e-9
+# redox-uncoupled gases
+Hdg = Hdg # H2
+	-Vm	6.52  0.78  0.12 # supcrt
+	-dw	5.13e-9
+Oxg = Oxg # O2
+	-Vm	5.7889  6.3536  3.2528  -3.0417  -0.3943 # supcrt
+	-dw	2.35e-9
+Mtg = Mtg # CH4
+	-Vm	9.01  -1.11  0  -1.85  -1.50 # Hnedkovsky et al., 1996, JCT 28, 125
+	-dw	1.85e-9
+Ntg = Ntg # N2
+	-Vm 7 # Pray et al., 1952, IEC 44. 1146
+	-dw	1.96e-9  -90 # Cadogan et al. 2014, JCED 59, 519
+H2Sg = H2Sg # H2S
+	-Vm	1.39  28.3  0  -7.22  -0.59 # Hnedkovsky et al., 1996, JCT 28, 125
+	-dw	2.1e-9
+# aqueous species
+H2O = OH- + H+
+	-analytic  293.29227  0.1360833  -10576.913  -123.73158  0  -6.996455e-5
+	-gamma	3.5	0
+	-Vm	-9.66  28.5  80.0 -22.9 1.89 0 1.09 0 0 1
+	-viscosity  -1.02e-1  0.189  9.4e-3  -4e-5  0  3.281  -2.053 # < 5 M Li,Na,KOH
+	-dw	5.27e-9  478  0.8695
+2 H2O = O2 + 4 H+ + 4 e-
+	-log_k  -86.08
+	-delta_h 134.79 kcal
+	-Vm	5.7889  6.3536  3.2528  -3.0417  -0.3943 # supcrt
+	-dw	2.35e-9
+2 H+ + 2 e- = H2
+	-log_k  -3.15
+	-delta_h -1.759 kcal
+	-Vm	6.52  0.78  0.12 # supcrt
+	-dw	5.13e-9
+H+ + Cl- = HCl
+	-log_k  -0.5
+	-analytical_expression  0.334  -2.684e-3  1.015 # from Pitzer.dat, up to 15 M HCl, 0 - 50�C
+	-gamma  0  0.4256
+	-viscosity  0.921  -0.765  8.32e-3  8.25e-4  2.53e-3 4.223
+CO3-2 + H+ = HCO3-
+	-log_k  10.329;  -delta_h  -3.561 kcal
+	-analytic  107.8871  0.03252849  -5151.79  -38.92561  563713.9
+	-gamma  5.4  0
+	-Vm	10.26  -2.92  -12.58  -0.241  2.23  0  -5.49  320  2.83e-2  1.144
+	-viscosity  -0.6  1.366  -1.216e-2  0e-2  3.139e-2  -1.135  1.253
+	-dw	1.18e-9  -190  11.386
+CO3-2 + 2 H+ = CO2 + H2O
+	-log_k  16.681
+	-delta_h -5.738 kcal
+	-analytic  464.1965  0.09344813  -26986.16  -165.75951  2248628.9
+	-Vm	7.29  0.92  2.07  -1.23  -1.60 # McBride et al. 2015, JCED 60, 171
+	-gamma  0 0.066 # Rumpf et al. 1994, J. Sol. Chem. 23, 431
+	-dw	1.92e-9  -120 # TK dependence from Cadogan et al. 2014, , JCED 59, 519
+2CO2 = (CO2)2 # activity correction for CO2 solubility at high P, T
+	-log_k  -1.8
+	-analytical_expression  8.68  -0.0103  -2190
+	-Vm	14.58  1.84  4.14  -2.46  -3.20
+	-dw	1.92e-9  -120 # TK dependence from Cadogan et al. 2014, , JCED 59, 519
+CO3-2 + 10 H+ + 8 e- = CH4 + 3 H2O
+	-log_k  41.071
+	-delta_h -61.039 kcal
+	-Vm	9.01  -1.11  0  -1.85  -1.50 # Hnedkovsky et al., 1996, JCT 28, 125
+	-dw	1.85e-9
+SO4-2 + H+ = HSO4-
+	-log_k	1.988;  -delta_h 3.85	kcal
+	-analytic  -56.889  0.006473  2307.9  19.8858
+	-Vm	8.2 9.2590  2.1108  -3.1618 1.1748  0 -0.3 15 0 1
+	-viscosity  0.5  -6.97e-2  6.07e-2  1e-5  -0.1333  0.4865  0.7987
+	-dw	1.22e-9  1000  15.0  2.861
+HS- = S-2 + H+
+	-log_k  -12.918
+	-delta_h 12.1   kcal
+	-gamma  5.0	0
+	-dw	0.731e-9
+SO4-2 + 9 H+ + 8 e- = HS- + 4 H2O
+	-log_k  33.65
+	-delta_h -60.140 kcal
+	-gamma  3.5	0
+	-Vm	5.0119  4.9799  3.4765  -2.9849  1.4410 # supcrt
+	-dw	1.73e-9
+HS- + H+ = H2S
+	-log_k  6.994; -delta_h  -5.30 kcal
+	-analytical  -11.17  0.02386  3279.0
+	-Vm	1.39  28.3  0  -7.22  -0.59 # Hnedkovsky et al., 1996, JCT 28, 125
+	-dw	2.1e-9
+2H2S = (H2S)2 # activity correction for H2S solubility at high P, T
+	-analytical_expression   10.227  -0.01384  -2200
+	-Vm	36.41  -71.95  0  0  2.58
+	-dw	2.1e-9
+H2Sg = HSg- + H+
+	-log_k  -6.994; -delta_h  5.30 kcal
+	-analytical_expression  11.17  -0.02386  -3279.0
+	-gamma  3.5	0
+	-Vm	5.0119  4.9799  3.4765  -2.9849  1.4410 # supcrt
+	-dw	1.73e-9
+2H2Sg = (H2Sg)2 # activity correction for H2S solubility at high P, T
+	-analytical_expression   10.227  -0.01384  -2200
+	-Vm	36.41  -71.95  0  0  2.58
+	-dw	2.1e-9
+NO3- + 2 H+ + 2 e- = NO2- + H2O
+	-log_k  28.570
+	-delta_h -43.760 kcal
+	-gamma  3.0	0
+	-Vm	5.5864  5.8590  3.4472  -3.0212  1.1847 # supcrt
+	-dw	1.91e-9
+2 NO3- + 12 H+ + 10 e- = N2 + 6 H2O
+	-log_k  207.08
+	-delta_h -312.130 kcal
+	-Vm	7 # Pray et al., 1952, IEC 44. 1146
+	-dw	1.96e-9  -90 # Cadogan et al. 2014, JCED 59, 519
+NO3- + 10 H+ + 8 e- = NH4+ + 3 H2O
+	-log_k	119.077
+	-delta_h -187.055	kcal	
+	-gamma	2.5	0
+	-Vm	5.35  2.345  3.72  -2.88 1.55  2.5  -4.54  217  2.344e-2  0.569
+	-viscosity  9.9e-2  -0.159  1.36e-2  6.51e-3  3.21e-2  0.972
+	-dw	1.98e-9  178  3.747  0  1.220
+
+#AmmH+ = Amm + H+
+NH4+ = NH3 + H+
+	-log_k  -9.252
+	-delta_h 12.48  kcal
+	-analytic  0.6322  -0.001225  -2835.76
+	-Vm	6.69  2.8  3.58  -2.88  1.43
+	-viscosity  0.08  0  0  7.82e-3  -0.134  -0.986
+	-dw	2.28e-9
+#NO3- + 10 H+ + 8 e- = AmmH+ + 3 H2O
+#	  -log_k  119.077
+#	  -delta_h -187.055	  kcal
+#	  -gamma  2.5	0
+#	  -Vm	4.837  2.345  5.522  -2.88 1.096  3  -1.456  75.0  7.17e-3  1
+#AmmH+ + SO4-2 = AmmHSO4-
+NH4+ + SO4-2 = NH4SO4-
+	-gamma	6.54	-0.08
+	-log_k	1.106;	-delta_h  4.30 kcal
+	-Vm	-3.23  0  -68.42  0  -14.27  0  68.51  0  -0.4099  0.2339
+	-viscosity  0.24  0  0  3.3e-3  -0.10  0.528  0.748
+	-dw	1.35e-9  500  12.50  3.0  -1
+H3BO3 = H2BO3- + H+
+	-log_k  -9.24
+	-delta_h 3.224  kcal
+H3BO3 + F- = BF(OH)3-
+	-log_k  -0.4
+	-delta_h 1.850  kcal
+H3BO3 + 2 F- + H+ = BF2(OH)2- + H2O
+	-log_k  7.63
+	-delta_h 1.618  kcal
+H3BO3 + 2 H+ + 3 F- = BF3OH- + 2 H2O
+	-log_k  13.67
+	-delta_h -1.614 kcal
+H3BO3 + 3 H+ + 4 F- = BF4- + 3 H2O
+	-log_k  20.28
+	-delta_h -1.846 kcal
+PO4-3 + H+ = HPO4-2
+	-log_k  12.346
+	-delta_h -3.530 kcal
+	-gamma  5.0	0
+	-dw	0.69e-9
+	-Vm	3.52  1.09  8.39  -2.82  3.34  0  0  0  0  1
+PO4-3 + 2 H+ = H2PO4-
+	-log_k  19.553
+	-delta_h -4.520 kcal
+	-gamma  5.4	0
+	-Vm	5.58  8.06  12.2  -3.11  1.3  0  0  0  1.62e-2  1
+	-dw	0.846e-9
+PO4-3 + 3H+ = H3PO4
+	log_k   21.721 # log_k and delta_h from minteq.v4.dat, NIST46.3
+	delta_h -10.1   kJ
+	-Vm	7.47  12.4  6.29  -3.29  0
+H+ + F- = HF
+	-log_k  3.18
+	-delta_h 3.18   kcal
+	-analytic  -2.033  0.012645  429.01
+	-Vm	3.4753  .7042  5.4732  -2.8081  -.0007 # supcrt
+H+ + 2 F- = HF2-
+	-log_k  3.76
+	-delta_h 4.550  kcal
+	-Vm	5.2263  4.9797  3.7928  -2.9849  1.2934 # supcrt
+Ca+2 + H2O = CaOH+ + H+
+	-log_k  -12.78
+Ca+2 + CO3-2 = CaCO3
+	-log_k  3.224; -delta_h  3.545 kcal
+	-analytic  -1228.732  -0.299440  35512.75  485.818
+	-dw 4.46e-10    # complexes: calc'd with the Pikal formula
+	-Vm	-.2430  -8.3748  9.0417  -2.4328  -.0300 # supcrt
+Ca+2 + CO3-2 + H+ = CaHCO3+
+	-log_k  10.91; -delta_h 4.38 kcal
+	-analytic  -6.009  3.377e-2  2044
+	-gamma  6.0	0
+	-Vm	30.19  .010  5.75  -2.78  .308 5.4
+	-dw	5.06e-10
+Ca+2 + SO4-2 = CaSO4
+	-log_k  2.25
+	-delta_h 1.325  kcal
+	-dw 4.71e-10
+	-Vm	2.7910  -.9666  6.1300  -2.7390  -.0010 # supcrt
+Ca+2 + HSO4- = CaHSO4+
+	-log_k  1.08
+Ca+2 + PO4-3 = CaPO4-
+	-log_k  6.459
+	-delta_h 3.10   kcal
+	-gamma  5.4  0.0
+Ca+2 + HPO4-2 = CaHPO4
+	-log_k  2.739
+	-delta_h 3.3 kcal
+Ca+2 + H2PO4- = CaH2PO4+
+	-log_k  1.408
+	-delta_h 3.4 kcal
+	-gamma  5.4  0.0
+# Ca+2 + F- = CaF+
+	# -log_k	0.94
+	# -delta_h 4.120	kcal
+	# -gamma	5.5  0.0
+	# -Vm   .9846  -5.3773  7.8635  -2.5567  .6911 5.5 # supcrt
+Mg+2 + H2O = MgOH+ + H+
+	-log_k  -11.44
+	-delta_h 15.952 kcal
+	-gamma  6.5	0
+Mg+2 + CO3-2 = MgCO3
+	-log_k  2.98
+	-delta_h 2.713  kcal
+	-analytic  0.9910  0.00667
+	-Vm	-0.5837  -9.2067  9.3687  -2.3984  -.0300 # supcrt
+	-dw	4.21e-10
+Mg+2 + H+ + CO3-2 = MgHCO3+
+	-log_k  11.399
+	-delta_h -2.771 kcal
+	-analytic  48.6721  0.03252849  -2614.335  -18.00263  563713.9
+	-gamma  4.0	0
+	-Vm	2.7171  -1.1469  6.2008  -2.7316  .5985 4 # supcrt
+	-dw	4.78e-10
+Mg+2 + SO4-2 = MgSO4
+	-gamma	0  0.20
+	-log_k	2.42; -delta_h  19.0 kJ
+	-analytical_expression  0  9.64e-3  -136 # mean salt gamma from Pitzer.dat and epsomite/hexahydrite/kieserite solubilities, 0 - 200 oC
+	-Vm	8.65  -10.21  29.58  -18.60  1.061
+	-viscosity  0.318  -5.4e-4  -3.42e-2  0.708  3.70e-3  0.696
+	-dw	4.45e-10
+SO4-2 + MgSO4 = Mg(SO4)2-2
+	-gamma  7  0.047
+	-log_k  0.52; -delta_h  -13.6 kJ
+	-analytical_expression  0  -1.51e-3  0  0  8.604e4 # mean salt gamma from Pitzer.dat and epsomite/hexahydrite/kieserite solubilities, 0 - 200 oC
+	-Vm	-8.14  -62.20  -15.96  3.29  -3.01  0  150  0  0.153  3.79e-2
+	-viscosity  -0.169  5e-4  -5.69e-2  0.110  2.03e-3  2.027  -1e-3
+	-dw	0.845e-9  -200  8.0  0  0.965
+Mg+2 + PO4-3 = MgPO4-
+	-log_k  6.589
+	-delta_h 3.10   kcal
+	-gamma  5.4	0
+Mg+2 + HPO4-2 = MgHPO4
+	-log_k  2.87
+	-delta_h 3.3 kcal
+Mg+2 + H2PO4- = MgH2PO4+
+	-log_k  1.513
+	-delta_h 3.4 kcal
+	-gamma  5.4	0
+Mg+2 + F- = MgF+
+	-log_k  1.82
+	-delta_h 3.20   kcal
+	-gamma  4.5	0
+	-Vm	.6494  -6.1958  8.1852  -2.5229  .9706 4.5 # supcrt
+Na+ + OH- = NaOH
+	-log_k  -10 # remove this complex
+Na+ + HCO3- = NaHCO3
+	-log_k  -0.06; -delta_h  21 kJ
+	-gamma	0  0.2
+	-Vm	7.95  0  0  0  0.609
+	-viscosity  -4e-2  -2.717  1.67e-5
+	-dw	6.73e-10
+Na+ + SO4-2 = NaSO4-
+	-gamma 5.5  0
+	-log_k	0.6; -delta_h -14.4 kJ
+	-analytical_expression  255.903  0.10057  0  -1.11138e2  -8.5983e5 # mirabilite/thenardite solubilities, 0 - 200 oC
+	-Vm	1.99  -10.78  21.88  -12.70  1.601  5  32.38  501  1.565e-2  0.2325
+	-viscosity  0.20  -5.93e-2  -4.0e-4  8.46e-3  1.78e-3  2.308  -0.208
+	-dw	1.13e-9  -23  8.50  0.392  0.521
+Na+ + HPO4-2 = NaHPO4-
+	-log_k  0.29
+	-gamma  5.4	0
+	-Vm	5.2  8.1  13  -3  0.9  0  0  1.62e-2  1
+Na+ + F- = NaF
+	-log_k  -0.24
+	-Vm	2.7483  -1.0708  6.1709  -2.7347  -.030 # supcrt
+K+ + HCO3- = KHCO3
+	-log_k  -0.35;  -delta_h  12 kJ
+	-gamma	0  9.4e-3
+	-Vm	9.48  0  0  0  -0.542
+	-viscosity  0.7  -1.289  9e-2
+K+ + SO4-2 = KSO4-
+	-gamma	5.4  0.19
+	-log_k	0.6; -delta_h -10.4 kJ
+	-analytical_expression  -3.0246  9.986e-3  0  0   1.093e5 # arcanite solubility, 0 - 200 oC
+	-Vm	13.48  -18.03  61.74  -19.60  2.046  5.4  -17.32  0  0.1522  1.919
+	-viscosity  -1.0  1.06  1e-4  -0.464  3.78e-2  0.539  -0.690
+	-dw	0.90e-9  63  8.48  0  1.80
+K+ + HPO4-2 = KHPO4-
+	-log_k  0.29
+	-gamma  5.4	0
+	-Vm	5.4  8.1  19  -3.1  0.7  0  0  0  1.62e-2  1
+Fe+2 + H2O = FeOH+ + H+
+	-log_k  -9.5
+	-delta_h 13.20  kcal
+	-gamma  5.0	0
+Fe+2 + 3H2O = Fe(OH)3- + 3H+
+	-log_k -31.0
+	-delta_h 30.3 kcal
+	-gamma  5.0 0
+Fe+2 + Cl- = FeCl+
+	-log_k  0.14
+Fe+2 + CO3-2 = FeCO3
+	-log_k  4.38
+Fe+2 + HCO3- = FeHCO3+
+	-log_k  2.0
+Fe+2 + SO4-2 = FeSO4
+	-log_k  2.25
+	-delta_h 3.230  kcal
+	-Vm	-13  0  123
+Fe+2 + HSO4- = FeHSO4+
+	-log_k  1.08
+Fe+2 + 2HS- = Fe(HS)2
+	-log_k  8.95
+Fe+2 + 3HS- = Fe(HS)3-
+	-log_k  10.987
+Fe+2 + HPO4-2 = FeHPO4
+	-log_k  3.6
+Fe+2 + H2PO4- = FeH2PO4+
+	-log_k  2.7
+	-gamma  5.4	0
+Fe+2 + F- = FeF+
+	-log_k  1.0
+Fe+2 = Fe+3 + e-
+	-log_k  -13.02
+	-delta_h 9.680  kcal
+	-gamma  9.0	0
+Fe+3 + H2O = FeOH+2 + H+
+	-log_k  -2.19
+	-delta_h 10.4   kcal
+	-gamma  5.0	0
+Fe+3 + 2 H2O = Fe(OH)2+ + 2 H+
+	-log_k  -5.67
+	-delta_h 17.1   kcal
+	-gamma  5.4	0
+Fe+3 + 3 H2O = Fe(OH)3 + 3 H+
+	-log_k  -12.56
+	-delta_h 24.8   kcal
+Fe+3 + 4 H2O = Fe(OH)4- + 4 H+
+	-log_k  -21.6
+	-delta_h 31.9   kcal
+	-gamma  5.4	0
+Fe+2 + 2H2O = Fe(OH)2 + 2H+
+	-log_k  -20.57
+	-delta_h 28.565 kcal
+2 Fe+3 + 2 H2O = Fe2(OH)2+4 + 2 H+
+	-log_k  -2.95
+	-delta_h 13.5   kcal
+3 Fe+3 + 4 H2O = Fe3(OH)4+5 + 4 H+
+	-log_k  -6.3
+	-delta_h 14.3   kcal
+Fe+3 + Cl- = FeCl+2
+	-log_k  1.48
+	-delta_h 5.6    kcal
+	-gamma  5.0	0
+Fe+3 + 2 Cl- = FeCl2+
+	-log_k  2.13
+	-gamma  5.0	0
+Fe+3 + 3 Cl- = FeCl3
+	-log_k  1.13
+Fe+3 + SO4-2 = FeSO4+
+	-log_k  4.04
+	-delta_h 3.91   kcal
+	-gamma  5.0	0
+Fe+3 + HSO4- = FeHSO4+2
+	-log_k  2.48
+Fe+3 + 2 SO4-2 = Fe(SO4)2-
+	-log_k  5.38
+	-delta_h 4.60   kcal
+Fe+3 + HPO4-2 = FeHPO4+
+	-log_k  5.43
+	-delta_h 5.76   kcal
+	-gamma  5.0	0
+Fe+3 + H2PO4- = FeH2PO4+2
+	-log_k  5.43
+	-gamma  5.4	0
+Fe+3 + F- = FeF+2
+	-log_k  6.2
+	-delta_h 2.7    kcal
+	-gamma  5.0	0
+Fe+3 + 2 F- = FeF2+
+	-log_k  10.8
+	-delta_h 4.8    kcal
+	-gamma  5.0	0
+Fe+3 + 3 F- = FeF3
+	-log_k  14.0
+	-delta_h 5.4    kcal
+Mn+2 + H2O = MnOH+ + H+
+	-log_k  -10.59
+	-delta_h 14.40  kcal
+	-gamma  5.0	0
+Mn+2 + 3H2O = Mn(OH)3- + 3H+
+	-log_k  -34.8
+	-gamma  5.0	0
+Mn+2 + Cl- = MnCl+
+	-log_k  0.61
+	-gamma  5.0	0
+	-Vm	7.25  -1.08  -25.8  -2.73  3.99  5  0  0  0  1
+Mn+2 + 2 Cl- = MnCl2
+	-log_k  0.25
+	-Vm	1e-5  0  144
+Mn+2 + 3 Cl- = MnCl3-
+	-log_k  -0.31
+	-gamma  5.0	0
+	-Vm	11.8  0  0  0  2.4  0  0  0  3.6e-2  1
+Mn+2 + CO3-2 = MnCO3
+	-log_k  4.9
+Mn+2 + HCO3- = MnHCO3+
+	-log_k  1.95
+	-gamma  5.0	0
+Mn+2 + SO4-2 = MnSO4
+	-log_k  2.25
+	-delta_h 3.370  kcal
+	-Vm	-1.31  -1.83  62.3  -2.7
+Mn+2 + 2 NO3- = Mn(NO3)2
+	-log_k  0.6
+	-delta_h -0.396 kcal
+	-Vm	6.16  0  29.4  0  0.9
+Mn+2 + F- = MnF+
+	-log_k  0.84
+	-gamma  5.0	0
+Mn+2 = Mn+3 + e-
+	-log_k  -25.51
+	-delta_h 25.80  kcal
+	-gamma  9.0	0
+Al+3 + H2O = AlOH+2 + H+
+	-log_k  -5.0
+	-delta_h 11.49  kcal
+	-analytic	  -38.253 0.0	-656.27 14.327
+	-gamma  5.4	0
+	-Vm	-1.46  -11.4  10.2  -2.31  1.67  5.4  0  0  0  1  # Barta and Hepler, 1986, Can. J. Chem. 64, 353.
+Al+3 + 2 H2O = Al(OH)2+ + 2 H+
+	-log_k  -10.1
+	-delta_h 26.90  kcal
+	-gamma  5.4	0
+	-analytic	  88.50   0.0	-9391.6 -27.121
+Al+3 + 3 H2O = Al(OH)3 + 3 H+
+	-log_k  -16.9
+	-delta_h 39.89  kcal
+	-analytic	  226.374 0.0	-18247.8	-73.597
+Al+3 + 4 H2O = Al(OH)4- + 4 H+
+	-log_k  -22.7
+	-delta_h 42.30  kcal
+	-analytic	  51.578  0.0	-11168.9	-14.865
+	-gamma  4.5	0
+	-dw 1.04e-9 # Mackin & Aller, 1983, GCA 47, 959
+Al+3 + SO4-2 = AlSO4+
+	-log_k  3.5
+	-delta_h 2.29 kcal
+	-gamma  4.5	0
+Al+3 + 2SO4-2 = Al(SO4)2-
+	-log_k  5.0
+	-delta_h 3.11 kcal
+	-gamma  4.5	0
+Al+3 + HSO4- = AlHSO4+2
+	-log_k  0.46
+Al+3 + F- = AlF+2
+	-log_k  7.0
+	-delta_h 1.060  kcal
+	-gamma  5.4	0
+Al+3 + 2 F- = AlF2+
+	-log_k  12.7
+	-delta_h 1.980  kcal
+	-gamma  5.4	0
+Al+3 + 3 F- = AlF3
+	-log_k  16.8
+	-delta_h 2.160  kcal
+Al+3 + 4 F- = AlF4-
+	-log_k  19.4
+	-delta_h 2.20   kcal
+	-gamma  4.5	0
+# Al+3 + 5 F- = AlF5-2
+	# log_k 20.6
+	# delta_h 1.840 kcal
+# Al+3 + 6 F- = AlF6-3
+	# log_k 20.6
+	# delta_h -1.670	kcal
+H4SiO4 = H3SiO4- + H+
+	-log_k  -9.83
+	-delta_h 6.12   kcal
+	-analytic	  -302.3724	  -0.050698	  15669.69	108.18466	  -1119669.0
+	-gamma  4	  0
+	-Vm	7.94  1.0881  5.3224  -2.8240  1.4767 # supcrt + H2O in a1
+H4SiO4 = H2SiO4-2 + 2 H+
+	-log_k  -23.0
+	-delta_h 17.6   kcal
+	-analytic	  -294.0184	  -0.072650	  11204.49	108.18466	  -1119669.0
+	-gamma  5.4	0
+H4SiO4 + 4 H+ + 6 F- = SiF6-2 + 4 H2O
+	-log_k  30.18
+	-delta_h -16.260	kcal
+	-gamma  5.0	0
+	-Vm	8.5311  13.0492  .6211  -3.3185  2.7716 # supcrt
+Ba+2 + H2O = BaOH+ + H+
+	-log_k  -13.47
+	-gamma  5.0	0
+Ba+2 + CO3-2 = BaCO3
+	-log_k  2.71
+	-delta_h 3.55   kcal
+	-analytic	  0.113   0.008721
+	-Vm	.2907  -7.0717  8.5295  -2.4867  -.0300 # supcrt
+Ba+2 + HCO3- = BaHCO3+
+	-log_k  0.982
+	-delta_h 5.56 kcal
+	-analytic	  -3.0938 0.013669
+Ba+2 + SO4-2 = BaSO4
+	-log_k  2.7
+Sr+2 + H2O = SrOH+ + H+
+	-log_k  -13.29
+	-gamma  5.0	0
+Sr+2 + CO3-2 + H+ = SrHCO3+
+	-log_k  11.509
+	-delta_h 2.489  kcal
+	-analytic	  104.6391	0.04739549	 -5151.79	-38.92561	  563713.9
+	-gamma  5.4	0
+Sr+2 + CO3-2 = SrCO3
+	-log_k  2.81
+	-delta_h 5.22   kcal
+	-analytic	  -1.019  0.012826
+	-Vm	-.1787  -8.2177  8.9799  -2.4393  -.0300 # supcrt
+Sr+2 + SO4-2 = SrSO4
+	-log_k  2.29
+	-delta_h 2.08   kcal
+	-Vm	6.7910  -.9666  6.1300  -2.7390  -.0010 # celestite solubility
+Li+ + SO4-2 = LiSO4-
+	-log_k  0.64
+	-gamma  5.0	0
+Cu+2 + e- = Cu+
+	-log_k  2.72
+	-delta_h 1.65   kcal
+	-gamma  2.5	0
+Cu+ + 2Cl- = CuCl2-
+	-log_k  5.50
+	-delta_h -0.42 kcal
+	-gamma  4.0  0
+Cu+ + 3Cl- = CuCl3-2
+	-log_k  5.70
+	-delta_h 0.26 kcal
+	-gamma  5.0  0.0
+Cu+2 + CO3-2 = CuCO3
+	-log_k  6.73
+Cu+2 + 2CO3-2 = Cu(CO3)2-2
+	-log_k  9.83
+Cu+2 + HCO3- = CuHCO3+
+	-log_k  2.7
+Cu+2 + Cl- = CuCl+
+	-log_k  0.43
+	-delta_h 8.65 kcal
+	-gamma  4.0  0
+	-Vm	-4.19  0  30.4  0  0  4  0  0  1.94e-2  1
+Cu+2 + 2Cl- = CuCl2
+	-log_k  0.16
+	-delta_h 10.56 kcal
+	-Vm	26.8  0  -136
+Cu+2 + 3Cl- = CuCl3-
+	-log_k  -2.29
+	-delta_h 13.69 kcal
+	-gamma  4.0  0
+Cu+2 + 4Cl- = CuCl4-2
+	-log_k  -4.59
+	-delta_h 17.78 kcal
+	-gamma  5.0  0
+Cu+2 + F- = CuF+
+	-log_k  1.26
+	-delta_h 1.62 kcal
+Cu+2 + H2O = CuOH+ + H+
+	-log_k  -8.0
+	-gamma  4.0	0
+Cu+2 + 2 H2O = Cu(OH)2 + 2 H+
+	-log_k  -13.68
+Cu+2 + 3 H2O = Cu(OH)3- + 3 H+
+	-log_k  -26.9
+Cu+2 + 4 H2O = Cu(OH)4-2 + 4 H+
+	-log_k  -39.6
+2Cu+2 + 2H2O = Cu2(OH)2+2 + 2H+
+	-log_k  -10.359
+	-delta_h 17.539 kcal
+	-analytical  2.497  0.0  -3833.0
+Cu+2 + SO4-2 = CuSO4
+	-log_k  2.31
+	-delta_h 1.220  kcal
+	-Vm	5.21  0  -14.6
+Cu+2 + 3HS- = Cu(HS)3-
+	-log_k  25.9
+Zn+2 + H2O = ZnOH+ + H+
+	-log_k  -8.96
+	-delta_h 13.4 kcal
+Zn+2 + 2 H2O = Zn(OH)2 + 2 H+
+	-log_k  -16.9
+Zn+2 + 3 H2O = Zn(OH)3- + 3 H+
+	-log_k  -28.4
+Zn+2 + 4 H2O = Zn(OH)4-2 + 4 H+
+	-log_k  -41.2
+Zn+2 + Cl- = ZnCl+
+	-log_k  0.43
+	-delta_h 7.79 kcal
+	-gamma  4.0  0
+	-Vm	14.8  -3.91  -105.7  -2.62  0.203  4  0  0  -5.05e-2  1
+Zn+2 + 2 Cl- = ZnCl2
+	-log_k  0.45
+	-delta_h 8.5 kcal
+	-Vm	-10.1  4.57  241  -2.97  -1e-3
+Zn+2 + 3Cl- = ZnCl3-
+	-log_k  0.5
+	-delta_h 9.56 kcal
+	-gamma  4.0  0
+	-Vm	0.772  15.5  -0.349  -3.42  1.25  0  -7.77  0  0  1
+Zn+2 + 4Cl- = ZnCl4-2
+	-log_k  0.2
+	-delta_h 10.96 kcal
+	-gamma  5.0  0
+	-Vm	28.42  28  -5.26  -3.94  2.67  0  0  0  4.62e-2 1
+Zn+2 + H2O + Cl- = ZnOHCl + H+
+	-log_k  -7.48
+Zn+2 + 2HS- = Zn(HS)2
+	-log_k  14.94
+Zn+2 + 3HS- = Zn(HS)3-
+	-log_k  16.1
+Zn+2 + CO3-2 = ZnCO3
+	-log_k  5.3
+Zn+2 + 2CO3-2 = Zn(CO3)2-2
+	-log_k  9.63
+Zn+2 + HCO3- = ZnHCO3+
+	-log_k  2.1
+Zn+2 + SO4-2 = ZnSO4
+	-log_k  2.37
+	-delta_h 1.36 kcal
+	-Vm	2.51  0  18.8
+Zn+2 + 2SO4-2 = Zn(SO4)2-2
+	-log_k  3.28
+	-Vm	10.9  0  -98.7  0  0  0  24  0 -0.236  1
+Zn+2 + Br- = ZnBr+
+	-log_k  -0.58
+Zn+2 + 2Br- = ZnBr2
+	-log_k  -0.98
+Zn+2 + F- = ZnF+
+	-log_k  1.15
+	-delta_h 2.22 kcal
+Cd+2 + H2O = CdOH+ + H+
+	-log_k  -10.08
+	-delta_h 13.1 kcal
+Cd+2 + 2 H2O = Cd(OH)2 + 2 H+
+	-log_k  -20.35
+Cd+2 + 3 H2O = Cd(OH)3- + 3 H+
+	-log_k  -33.3
+Cd+2 + 4 H2O = Cd(OH)4-2 + 4 H+
+	-log_k  -47.35
+2Cd+2 + H2O = Cd2OH+3 + H+
+	-log_k  -9.39
+	-delta_h 10.9 kcal
+Cd+2 + H2O + Cl- = CdOHCl + H+
+	-log_k  -7.404
+	-delta_h 4.355 kcal
+Cd+2 + NO3- = CdNO3+
+	-log_k  0.4
+	-delta_h -5.2 kcal
+	-Vm	5.95  0  -1.11  0  2.67  7  0  0  1.53e-2  1
+Cd+2 + Cl- = CdCl+
+	-log_k  1.98
+	-delta_h 0.59 kcal
+	-Vm	5.69  0  -30.2  0  0  6  0  0  0.112  1
+Cd+2 + 2 Cl- = CdCl2
+	-log_k  2.6
+	-delta_h 1.24 kcal
+	-Vm	5.53
+Cd+2 + 3 Cl- = CdCl3-
+	-log_k  2.4
+	-delta_h 3.9 kcal
+	-Vm	4.6  0  83.9  0  0  0  0  0  0  1
+Cd+2 + CO3-2 = CdCO3
+	-log_k  2.9
+Cd+2 + 2CO3-2 = Cd(CO3)2-2
+	-log_k  6.4
+Cd+2 + HCO3- = CdHCO3+
+	-log_k  1.5
+Cd+2 + SO4-2 = CdSO4
+	-log_k  2.46
+	-delta_h 1.08 kcal
+	-Vm	10.4  0  57.9
+Cd+2 + 2SO4-2 = Cd(SO4)2-2
+	-log_k  3.5
+	-Vm	-6.29  0  -93  0  9.5  7  0  0  0  1
+Cd+2 + Br- = CdBr+
+	-log_k  2.17
+	-delta_h -0.81 kcal
+Cd+2 + 2Br- = CdBr2
+	-log_k  2.9
+Cd+2 + F- = CdF+
+	-log_k  1.1
+Cd+2 + 2F- = CdF2
+	-log_k  1.5
+Cd+2 + HS- = CdHS+
+	-log_k  10.17
+Cd+2 + 2HS- = Cd(HS)2
+	-log_k  16.53
+Cd+2 + 3HS- = Cd(HS)3-
+	-log_k  18.71
+Cd+2 + 4HS- = Cd(HS)4-2
+	-log_k  20.9
+Pb+2 + H2O = PbOH+ + H+
+	-log_k  -7.71
+Pb+2 + 2 H2O = Pb(OH)2 + 2 H+
+	-log_k  -17.12
+Pb+2 + 3 H2O = Pb(OH)3- + 3 H+
+	-log_k  -28.06
+Pb+2 + 4 H2O = Pb(OH)4-2 + 4 H+
+	-log_k  -39.7
+2 Pb+2 + H2O = Pb2OH+3 + H+
+	-log_k  -6.36
+Pb+2 + Cl- = PbCl+
+	-log_k  1.6
+	-delta_h 4.38 kcal
+	-Vm	2.8934  -.7165  6.0316  -2.7494  .1281 6 # supcrt
+Pb+2 + 2 Cl- = PbCl2
+	-log_k  1.8
+	-delta_h 1.08 kcal
+	-Vm	6.5402  8.1879  2.5318  -3.1175  -.0300 # supcrt
+Pb+2 + 3 Cl- = PbCl3-
+	-log_k  1.7
+	-delta_h 2.17 kcal
+	-Vm	11.0396  19.1743  -1.7863  -3.5717  .7356 # supcrt
+Pb+2 + 4 Cl- = PbCl4-2
+	-log_k  1.38
+	-delta_h 3.53 kcal
+	-Vm	16.4150  32.2997  -6.9452  -4.1143  2.3118 # supcrt
+Pb+2 + CO3-2 = PbCO3
+	-log_k  7.24
+Pb+2 + 2 CO3-2 = Pb(CO3)2-2
+	-log_k  10.64
+Pb+2 + HCO3- = PbHCO3+
+	-log_k  2.9
+Pb+2 + SO4-2 = PbSO4
+	-log_k  2.75
+Pb+2 + 2 SO4-2 = Pb(SO4)2-2
+	-log_k  3.47
+Pb+2 + 2HS- = Pb(HS)2
+	-log_k  15.27
+Pb+2 + 3HS- = Pb(HS)3-
+	-log_k  16.57
+3Pb+2 + 4H2O = Pb3(OH)4+2 + 4H+
+	-log_k  -23.88
+	-delta_h 26.5 kcal
+Pb+2 + NO3- = PbNO3+
+	-log_k  1.17
+Pb+2 + Br- = PbBr+
+	-log_k  1.77
+	-delta_h 2.88 kcal
+Pb+2 + 2Br- = PbBr2
+	-log_k  1.44
+Pb+2 + F- = PbF+
+	-log_k  1.25
+Pb+2 + 2F- = PbF2
+	-log_k  2.56
+Pb+2 + 3F- = PbF3-
+	-log_k  3.42
+Pb+2 + 4F- = PbF4-2
+	-log_k  3.1
+
+PHASES
+Calcite
+	CaCO3 = CO3-2 + Ca+2
+	-log_k  -8.48
+	-delta_h -2.297 kcal
+	-analytic 17.118  -0.046528  -3496 # 0 - 250�C, Ellis, 1959, Plummer and Busenberg, 1982
+	-Vm 36.9 cm3/mol # MW (100.09 g/mol) / rho (2.71 g/cm3)
+Aragonite
+	CaCO3 = CO3-2 + Ca+2
+	-log_k  -8.336
+	-delta_h -2.589 kcal
+	-analytic	  -171.9773	  -0.077993	  2903.293	71.595
+	-Vm 34.04
+Dolomite
+	CaMg(CO3)2 = Ca+2 + Mg+2 + 2 CO3-2
+	-log_k  -17.09
+	-delta_h  -9.436 kcal
+	-analytic  31.283  -0.0898  -6438 #  25�C: Hemingway and Robie, 1994; 50�175�C: B�n�zeth et al., 2018, GCA 224, 262-275.
+	-Vm 64.5
+Siderite
+	FeCO3 = Fe+2 + CO3-2
+	-log_k  -10.89
+	-delta_h  -2.480 kcal
+	-Vm 29.2
+Rhodochrosite
+	MnCO3 = Mn+2 + CO3-2
+	-log_k  -11.13
+	-delta_h  -1.430 kcal
+	-Vm 31.1
+Strontianite
+	SrCO3 = Sr+2 + CO3-2
+	-log_k  -9.271
+	-delta_h -0.400 kcal
+	-analytic	  155.0305	0.0	-7239.594	  -56.58638
+	-Vm 39.69
+Witherite
+	BaCO3 = Ba+2 + CO3-2
+	-log_k  -8.562
+	-delta_h  0.703 kcal
+	-analytic	  607.642 0.121098	-20011.25	  -236.4948
+	-Vm 46
+Gypsum
+	CaSO4:2H2O = Ca+2 + SO4-2 + 2 H2O
+	-log_k  -4.58
+	-delta_h -0.109 kcal
+	-analytic	  68.2401 0.0	-3221.51	-25.0627
+	-analytical_expression  93.7  5.99E-03  -4e3  -35.019 # better fits the appendix data of Appelo, 2015, AG 55, 62
+	-Vm 73.9 # 172.18 / 2.33  (Vm H2O = 13.9 cm3/mol)
+Anhydrite
+	CaSO4 = Ca+2 + SO4-2
+	-log_k  -4.36
+	-delta_h -1.710 kcal
+	-analytic  84.90  0  -3135.12  -31.79 # 50 - 160oC, 1 - 1e3 atm, anhydrite dissolution, Blount and Dickson, 1973, Am. Mineral. 58, 323.
+	-Vm 46.1 # 136.14 / 2.95
+Celestite
+	SrSO4 = Sr+2 + SO4-2
+	-log_k  -6.63
+	-delta_h -4.037 kcal
+#	  -analytic	  -14805.9622	-2.4660924	 756968.533	 5436.3588	  -40553604.0
+	-analytic  -7.14 6.11e-3  75 0 0 -1.79e-5  # Howell et al., 1992, JCED 37, 464.
+	-Vm 46.4
+Barite
+	BaSO4 = Ba+2 + SO4-2
+	-log_k  -9.97
+	-delta_h  6.35 kcal
+	-analytical_expression  -282.43  -8.972e-2  5822  113.08 # Blount 1977; Templeton, 1960
+	-Vm 52.9
+Arcanite
+	K2SO4  =  SO4-2 + 2 K+
+	log_k   -1.776; -delta_h 5 kcal
+	-analytical_expression   674.142  0.30423  -18037  -280.236  0  -1.44055e-4 # ref. 3
+	# Note, the Linke and Seidell data may give subsaturation in other xpt's, SI = -0.06
+	-Vm 65.5
+Mirabilite
+	Na2SO4:10H2O  =  SO4-2 + 2 Na+ + 10 H2O
+	-analytical_expression  -301.9326  -0.16232  0  141.078 # ref. 3
+	Vm 216
+Thenardite
+	Na2SO4 = 2 Na+ + SO4-2
+	-analytical_expression  57.185  8.6024e-2  0  -30.8341  0  -7.6905e-5 # ref. 3
+	-Vm 52.9
+Epsomite
+	MgSO4:7H2O  =  Mg+2 + SO4-2 + 7 H2O
+	log_k	 -1.74; -delta_h 10.57 kJ
+	-analytical_expression  -3.59  6.21e-3
+	Vm 147
+Hexahydrite
+	MgSO4:6H2O  =  Mg+2 + SO4-2 + 6 H2O
+	log_k	 -1.57; -delta_h 2.35 kJ
+	-analytical_expression  -1.978  1.38e-3
+	Vm 132
+Kieserite
+	MgSO4:H2O  =  Mg+2 + SO4-2 + H2O
+	log_k	 -1.16; -delta_h 9.22 kJ
+	-analytical_expression  29.485  -5.07e-2  0  -2.662  -7.95e5
+	Vm 53.8
+Hydroxyapatite
+	Ca5(PO4)3OH + 4 H+ = H2O + 3 HPO4-2 + 5 Ca+2
+	-log_k  -3.421
+	-delta_h -36.155 kcal
+	-Vm 128.9
+Fluorite
+	CaF2 = Ca+2 + 2 F-
+	-log_k  -10.6
+	-delta_h   4.69 kcal
+	-analytic	  66.348  0.0	-4298.2 -25.271
+	-Vm 15.7
+SiO2(a)
+	SiO2 + 2 H2O = H4SiO4
+	-log_k  -2.71
+	-delta_h  3.340 kcal
+	-analytic	  -0.26   0.0	-731.0
+Chalcedony
+	SiO2 + 2 H2O = H4SiO4
+	-log_k  -3.55
+	-delta_h  4.720 kcal
+	-analytic	  -0.09   0.0	-1032.0
+	-Vm 23.1
+Quartz
+	SiO2 + 2 H2O = H4SiO4
+	-log_k  -3.98
+	-delta_h  5.990 kcal
+	-analytic	  0.41    0.0	-1309.0
+	-Vm 22.67
+Gibbsite
+	Al(OH)3 + 3 H+ = Al+3 + 3 H2O
+	-log_k  8.11
+	-delta_h -22.800 kcal
+	-Vm 32.22
+Al(OH)3(a)
+	Al(OH)3 + 3 H+ = Al+3 + 3 H2O
+	-log_k  10.8
+	-delta_h -26.500 kcal
+Kaolinite
+	Al2Si2O5(OH)4 + 6 H+ = H2O + 2 H4SiO4 + 2 Al+3
+	-log_k  7.435
+	-delta_h -35.300 kcal
+	-Vm 99.35
+Albite
+	NaAlSi3O8 + 8 H2O = Na+ + Al(OH)4- + 3 H4SiO4
+	-log_k  -18.002
+	-delta_h 25.896 kcal
+	-Vm 101.31
+Anorthite
+	CaAl2Si2O8 + 8 H2O = Ca+2 + 2 Al(OH)4- + 2 H4SiO4
+	-log_k  -19.714
+	-delta_h 11.580 kcal
+	-Vm 105.05
+K-feldspar
+	KAlSi3O8 + 8 H2O = K+ + Al(OH)4- + 3 H4SiO4
+	-log_k  -20.573
+	-delta_h 30.820 kcal
+	-Vm 108.15
+K-mica
+	KAl3Si3O10(OH)2 + 10 H+ = K+ + 3 Al+3 + 3 H4SiO4
+	-log_k  12.703
+	-delta_h -59.376 kcal
+Chlorite(14A)
+	Mg5Al2Si3O10(OH)8 + 16H+ = 5Mg+2 + 2Al+3 + 3H4SiO4 + 6H2O
+	-log_k  68.38
+	-delta_h -151.494 kcal
+Ca-Montmorillonite
+	Ca0.165Al2.33Si3.67O10(OH)2 + 12 H2O = 0.165Ca+2 + 2.33 Al(OH)4- + 3.67 H4SiO4 + 2 H+
+	-log_k  -45.027
+	-delta_h 58.373 kcal
+	-Vm 156.16
+Talc
+	Mg3Si4O10(OH)2 + 4 H2O + 6 H+ = 3 Mg+2 + 4 H4SiO4
+	-log_k  21.399
+	-delta_h -46.352 kcal
+	-Vm 68.34
+Illite
+	K0.6Mg0.25Al2.3Si3.5O10(OH)2 + 11.2H2O = 0.6K+ + 0.25Mg+2 + 2.3Al(OH)4- + 3.5H4SiO4 + 1.2H+
+	-log_k  -40.267
+	-delta_h 54.684 kcal
+	-Vm 141.48
+Chrysotile
+	Mg3Si2O5(OH)4 + 6 H+ = H2O + 2 H4SiO4 + 3 Mg+2
+	-log_k  32.2
+	-delta_h -46.800 kcal
+	-analytic	  13.248  0.0	10217.1 -6.1894
+	-Vm	106.5808  # 277.11/2.60
+Sepiolite
+	Mg2Si3O7.5OH:3H2O + 4 H+ + 0.5H2O = 2 Mg+2 + 3 H4SiO4
+	-log_k  15.760
+	-delta_h -10.700 kcal
+	-Vm 143.765
+Sepiolite(d)
+	Mg2Si3O7.5OH:3H2O + 4 H+ + 0.5H2O = 2 Mg+2 + 3 H4SiO4
+	-log_k  18.66
+Hematite
+	Fe2O3 + 6 H+ = 2 Fe+3 + 3 H2O
+	-log_k  -4.008
+	-delta_h -30.845 kcal
+	-Vm 30.39
+Goethite
+	FeOOH + 3 H+ = Fe+3 + 2 H2O
+	-log_k  -1.0
+	-delta_h	-14.48 kcal
+	-Vm 20.84
+Fe(OH)3(a)
+	Fe(OH)3 + 3 H+ = Fe+3 + 3 H2O
+	-log_k  4.891
+Pyrite
+	FeS2 + 2 H+ + 2 e- = Fe+2 + 2 HS-
+	-log_k  -18.479
+	-delta_h 11.300 kcal
+	-Vm 23.48
+FeS(ppt)
+	FeS + H+ = Fe+2 + HS-
+	-log_k  -3.915
+Mackinawite
+	FeS + H+ = Fe+2 + HS-
+	-log_k  -4.648
+	-Vm 20.45
+Sulfur
+	S + 2H+ + 2e- = H2S
+	-log_k  4.882
+	-delta_h -9.5 kcal
+Vivianite
+	Fe3(PO4)2:8H2O = 3 Fe+2 + 2 PO4-3 + 8 H2O
+	-log_k  -36.0
+Pyrolusite	 # H2O added for surface calc's
+	MnO2:H2O + 4 H+ + 2 e- = Mn+2 + 3 H2O
+	-log_k  41.38
+	-delta_h -65.110 kcal
+Hausmannite
+	Mn3O4 + 8 H+ + 2 e- = 3 Mn+2 + 4 H2O
+	-log_k  61.03
+	-delta_h -100.640 kcal
+Manganite
+	MnOOH + 3 H+ + e- = Mn+2 + 2 H2O
+	-log_k  25.34
+Pyrochroite
+	Mn(OH)2 + 2 H+ = Mn+2 + 2 H2O
+	-log_k  15.2
+Halite
+	NaCl  =  Cl- + Na+
+	log_k   1.570
+	-delta_h  1.37
+	#-analytic -713.4616   -.1201241   37302.21    262.4583    -2106915.
+	-Vm 27.1
+Sylvite
+	KCl  = K+ + Cl-
+	log_k   0.900
+	-delta_h  8.5
+	# -analytic	3.984	0.0   -919.55
+	Vm 37.5
+# Gases...
+CO2(g)
+	CO2 = CO2
+	-log_k  -1.468
+	-delta_h -4.776 kcal
+	-analytic   10.5624  -2.3547e-2  -3972.8  0  5.8746e5  1.9194e-5
+	-T_c  304.2 # critical T, K
+	-P_c   72.86 # critical P, atm
+	-Omega 0.225 # acentric factor
+H2O(g)
+	H2O = H2O
+	-log_k  1.506; delta_h -44.03 kJ
+	-T_c  647.3; -P_c  217.60; -Omega 0.344
+	-analytic   -16.5066 -2.0013E-3  2710.7  3.7646  0 2.24E-6
+O2(g)
+	O2 = O2
+	-log_k   -2.8983
+	-analytic -7.5001 7.8981e-3 0.0 0.0 2.0027e5
+	-T_c  154.6; -P_c   49.80; -Omega 0.021
+H2(g)
+	H2 = H2
+	-log_k  -3.1050
+	-delta_h -4.184  kJ
+	-analytic   -9.3114    4.6473e-3   -49.335    1.4341    1.2815e5
+	-T_c  33.2; -P_c   12.80; -Omega -0.225
+N2(g)
+	N2 = N2
+	-log_k	  -3.1864
+	-analytic -58.453 1.818e-3  3199  17.909 -27460
+	-T_c  126.2; -P_c   33.50; -Omega 0.039
+H2S(g)
+	H2S  =  H+ + HS-
+	log_k   -7.93
+	-delta_h   9.1
+	-analytic -45.07  -0.02418  0  17.9205 # H2S solubilities, 0 - 300�C, 1 - 987 atm, Jiang et al., 2020, CG 555, 119816
+	-T_c  373.2; -P_c  88.20; -Omega 0.1
+CH4(g)
+	CH4 = CH4
+	-log_k -2.8
+	-analytic   10.44  -7.65e-3  -6669  0  1.014e6 # CH4 solubilities 25 - 100�C
+	-T_c  190.6 ; -P_c   45.40 ; -Omega 0.008
+#Amm(g)
+#	Amm = Amm
+NH3(g)
+	NH3 = NH3	
+	-log_k  1.7966
+	-analytic -18.758 3.3670e-4 2.5113e3 4.8619 39.192
+	-T_c  405.6; -P_c   111.3; -Omega 0.25
+# redox-uncoupled gases
+Oxg(g)
+	Oxg = Oxg
+	-analytic -7.5001 7.8981e-3 0.0 0.0 2.0027e5
+	-T_c  154.6 ; -P_c   49.80 ; -Omega 0.021
+Hdg(g)
+	Hdg = Hdg
+	-analytic   -9.3114    4.6473e-3   -49.335    1.4341    1.2815e5
+	-T_c  33.2 ; -P_c   12.80 ; -Omega -0.225
+Ntg(g)
+	Ntg = Ntg
+	-analytic -58.453 1.81800e-3  3199  17.909 -27460
+	T_c  126.2 ; -P_c   33.50 ; -Omega 0.039
+Mtg(g)
+	Mtg = Mtg
+	-log_k -2.8
+	-analytic   10.44  -7.65e-3  -6669  0  1.014e6 # CH4 solubilities 25 - 100�C
+	-T_c  190.6 ; -P_c   45.40 ; -Omega 0.008
+H2Sg(g)
+	H2Sg  =  H+ + HSg-
+	log_k   -7.93
+	-delta_h   9.1
+	-analytic -45.07  -0.02418  0  17.9205 # H2S solubilities, 0 - 300�C, 1 - 987 atm, Jiang et al., 2020, CG 555, 119816
+	-T_c  373.2 ; -P_c  88.20 ; -Omega 0.1
+Melanterite
+	FeSO4:7H2O = 7 H2O + Fe+2 + SO4-2
+	-log_k  -2.209
+	-delta_h 4.910  kcal
+	-analytic	  1.447   -0.004153	  0.0	0.0	-214949.0
+Alunite
+	KAl3(SO4)2(OH)6 + 6 H+ = K+ + 3 Al+3 + 2 SO4-2 + 6H2O
+	-log_k  -1.4
+	-delta_h -50.250 kcal
+Jarosite-K
+	KFe3(SO4)2(OH)6 + 6 H+ = 3 Fe+3 + 6 H2O + K+ + 2 SO4-2
+	-log_k  -9.21
+	-delta_h -31.280 kcal
+Zn(OH)2(e)
+	Zn(OH)2 + 2 H+ = Zn+2 + 2 H2O
+	-log_k  11.5
+Smithsonite
+	ZnCO3 = Zn+2 + CO3-2
+	-log_k  -10.0
+	-delta_h -4.36  kcal
+Sphalerite
+	ZnS + H+ = Zn+2 + HS-
+	-log_k  -11.618
+	-delta_h 8.250  kcal
+Willemite	  289
+	Zn2SiO4 + 4H+ = 2Zn+2 + H4SiO4
+	-log_k  15.33
+	-delta_h -33.37 kcal
+Cd(OH)2
+	Cd(OH)2 + 2 H+ = Cd+2 + 2 H2O
+	-log_k  13.65
+Otavite 315
+	CdCO3 = Cd+2 + CO3-2
+	-log_k  -12.1
+	-delta_h -0.019 kcal
+CdSiO3  328
+	CdSiO3 + H2O + 2H+ = Cd+2 + H4SiO4
+	-log_k  9.06
+	-delta_h -16.63 kcal
+CdSO4   329
+	CdSO4 = Cd+2 + SO4-2
+	-log_k  -0.1
+	-delta_h -14.74 kcal
+Cerussite	  365
+	PbCO3 = Pb+2 + CO3-2
+	-log_k  -13.13
+	-delta_h 4.86   kcal
+Anglesite	  384
+	PbSO4 = Pb+2 + SO4-2
+	-log_k  -7.79
+	-delta_h 2.15   kcal
+Pb(OH)2 389
+	Pb(OH)2 + 2H+ = Pb+2 + 2H2O
+	-log_k  8.15
+	-delta_h -13.99 kcal
+
+EXCHANGE_MASTER_SPECIES
+	X	  X-
+EXCHANGE_SPECIES
+	X- = X-
+	-log_k  0.0
+
+	Na+ + X- = NaX
+	-log_k  0.0
+	-gamma  4.08 0.082
+
+	K+ + X- = KX
+	-log_k  0.7
+	-gamma  3.5	0.015
+	-delta_h  -4.3  # Jardine & Sparks, 1984
+
+	Li+ + X- = LiX
+	-log_k  -0.08
+	-gamma  6.0	0
+	-delta_h  1.4   # Merriam & Thomas, 1956
+
+# !!!!!
+#	  H+ + X- = HX
+#	  -log_k  1.0
+#	  -gamma  9.0	0
+
+#	AmmH+ + X- = AmmHX
+	NH4+ + X- = NH4X
+	-log_k  0.6
+	-gamma  2.5	0
+	-delta_h  -2.4  # Laudelout et al., 1968
+
+	Ca+2 + 2X- = CaX2
+	-log_k  0.8
+	-gamma  5.0	0.165
+	-delta_h  7.2    # Van Bladel & Gheyl, 1980
+
+	Mg+2 + 2X- = MgX2
+	-log_k  0.6
+	-gamma  5.5	0.2
+	-delta_h  7.4   # Laudelout et al., 1968
+
+	Sr+2 + 2X- = SrX2
+	-log_k  0.91
+	-gamma  5.26    0.121
+	-delta_h  5.5   # Laudelout et al., 1968
+
+	Ba+2 + 2X- = BaX2
+	-log_k  0.91
+	-gamma  4.0  0.153
+	-delta_h  4.5   # Laudelout et al., 1968
+
+	Mn+2 + 2X- = MnX2
+	-log_k  0.52
+	-gamma  6.0	0
+
+	Fe+2 + 2X- = FeX2
+	-log_k  0.44
+	-gamma  6.0	0
+
+	Cu+2 + 2X- = CuX2
+	-log_k  0.6
+	-gamma  6.0	0
+
+	Zn+2 + 2X- = ZnX2
+	-log_k  0.8
+	-gamma  5.0	0
+
+	Cd+2 + 2X- = CdX2
+	-log_k  0.8
+	-gamma  0.0  0
+
+	Pb+2 + 2X- = PbX2
+	-log_k  1.05
+	-gamma  0.0  0
+
+	Al+3 + 3X- = AlX3
+	-log_k  0.41
+	-gamma  9.0	0
+
+	AlOH+2 + 2X- = AlOHX2
+	-log_k  0.89
+	-gamma  0.0	0
+
+SURFACE_MASTER_SPECIES
+	Hfo_s   Hfo_sOH
+	Hfo_w   Hfo_wOH
+SURFACE_SPECIES
+# All surface data from
+# Dzombak and Morel, 1990
+#
+#
+# Acid-base data from table 5.7
+#
+# strong binding site--Hfo_s,
+
+	Hfo_sOH = Hfo_sOH
+	-log_k  0
+
+	Hfo_sOH + H+ = Hfo_sOH2+
+	-log_k  7.29    # = pKa1,int
+
+	Hfo_sOH = Hfo_sO- + H+
+	-log_k  -8.93   # = -pKa2,int
+
+# weak binding site--Hfo_w
+
+	Hfo_wOH = Hfo_wOH
+	-log_k  0
+
+	Hfo_wOH + H+ = Hfo_wOH2+
+	-log_k  7.29    # = pKa1,int
+
+	Hfo_wOH = Hfo_wO- + H+
+	-log_k  -8.93   # = -pKa2,int
+###############################################
+# CATIONS #
+###############################################
+#
+# Cations from table 10.1 or 10.5
+#
+# Calcium
+	Hfo_sOH + Ca+2 = Hfo_sOHCa+2
+	-log_k  4.97
+
+	Hfo_wOH + Ca+2 = Hfo_wOCa+ + H+
+	-log_k -5.85
+# Strontium
+	Hfo_sOH + Sr+2 = Hfo_sOHSr+2
+	-log_k  5.01
+
+	Hfo_wOH + Sr+2 = Hfo_wOSr+ + H+
+	-log_k -6.58
+
+	Hfo_wOH + Sr+2 + H2O = Hfo_wOSrOH + 2H+
+	-log_k -17.6
+# Barium
+	Hfo_sOH + Ba+2 = Hfo_sOHBa+2
+	-log_k  5.46
+
+	Hfo_wOH + Ba+2 = Hfo_wOBa+ + H+
+	-log_k  -7.2    # table 10.5
+#
+# Cations from table 10.2
+#
+# Cadmium
+	Hfo_sOH + Cd+2 = Hfo_sOCd+ + H+
+	-log_k  0.47
+
+	Hfo_wOH + Cd+2 = Hfo_wOCd+ + H+
+	-log_k  -2.91
+# Zinc
+	Hfo_sOH + Zn+2 = Hfo_sOZn+ + H+
+	-log_k  0.99
+
+	Hfo_wOH + Zn+2 = Hfo_wOZn+ + H+
+	-log_k  -1.99
+# Copper
+	Hfo_sOH + Cu+2 = Hfo_sOCu+ + H+
+	-log_k  2.89
+
+	Hfo_wOH + Cu+2 = Hfo_wOCu+ + H+
+	-log_k  0.6	# table 10.5
+# Lead
+	Hfo_sOH + Pb+2 = Hfo_sOPb+ + H+
+	-log_k  4.65
+
+	Hfo_wOH + Pb+2 = Hfo_wOPb+ + H+
+	-log_k  0.3	# table 10.5
+#
+# Derived constants table 10.5
+#
+# Magnesium
+	Hfo_wOH + Mg+2 = Hfo_wOMg+ + H+
+	-log_k -4.6
+# Manganese
+	Hfo_sOH + Mn+2 = Hfo_sOMn+ + H+
+	-log_k  -0.4    # table 10.5
+
+	Hfo_wOH + Mn+2 = Hfo_wOMn+ + H+
+	-log_k -3.5	# table 10.5
+# Iron, strong site: Appelo, Van der Weiden, Tournassat & Charlet, EST 36, 3096
+	Hfo_sOH + Fe+2 = Hfo_sOFe+ + H+
+	-log_k  -0.95
+# Iron, weak site: Liger et al., GCA 63, 2939, re-optimized for D&M
+	Hfo_wOH + Fe+2 = Hfo_wOFe+ + H+
+	-log_k -2.98
+
+	Hfo_wOH + Fe+2 + H2O = Hfo_wOFeOH + 2H+
+	-log_k -11.55
+###############################################
+# ANIONS #
+###############################################
+#
+# Anions from table 10.6
+#
+# Phosphate
+	Hfo_wOH + PO4-3 + 3H+ = Hfo_wH2PO4 + H2O
+	-log_k  31.29
+
+	Hfo_wOH + PO4-3 + 2H+ = Hfo_wHPO4- + H2O
+	-log_k  25.39
+
+	Hfo_wOH + PO4-3 + H+ = Hfo_wPO4-2 + H2O
+	-log_k  17.72
+#
+# Anions from table 10.7
+#
+# Borate
+	Hfo_wOH + H3BO3 = Hfo_wH2BO3 + H2O
+	-log_k  0.62
+#
+# Anions from table 10.8
+#
+# Sulfate
+	Hfo_wOH + SO4-2 + H+ = Hfo_wSO4- + H2O
+	-log_k  7.78
+
+	Hfo_wOH + SO4-2 = Hfo_wOHSO4-2
+	-log_k  0.79
+#
+# Derived constants table 10.10
+#
+	Hfo_wOH + F- + H+ = Hfo_wF + H2O
+	-log_k  8.7
+
+	Hfo_wOH + F- = Hfo_wOHF-
+	-log_k  1.6
+#
+# Carbonate: Van Geen et al., 1994 reoptimized for D&M model
+#
+	Hfo_wOH + CO3-2 + H+ = Hfo_wCO3- + H2O
+	-log_k  12.56
+
+	Hfo_wOH + CO3-2 + 2H+= Hfo_wHCO3 + H2O
+	-log_k  20.62
+#
+# Silicate: Swedlund, P.J. and Webster, J.G., 1999. Water Research 33, 3413-3422.
+#
+	Hfo_wOH + H4SiO4 = Hfo_wH3SiO4 + H2O	; log_K   4.28
+	Hfo_wOH + H4SiO4 = Hfo_wH2SiO4- + H+ + H2O  ; log_K  -3.22
+	Hfo_wOH + H4SiO4 = Hfo_wHSiO4-2 + 2H+ + H2O ; log_K -11.69
+MEAN_GAMMAS
+CaCl2    Ca+2  1  Cl-    2
+CaSO4    Ca+2  1  SO4-2  1
+CaCO3    Ca+2  1  CO3-2  1
+Ca(OH)2  Ca+2  1  OH-    2
+MgCl2    Mg+2  1  Cl-    2
+MgSO4    Mg+2  1  SO4-2  1
+MgCO3    Mg+2  1  CO3-2  1
+Mg(OH)2  Mg+2  1  OH-    2
+NaCl     Na+   1  Cl-    1
+Na2SO4   Na+   2  SO4-2  1
+NaHCO3   Na+   1  HCO3-  1
+Na2CO3   Na+   2  CO3-2  1
+NaOH     Na+   1  OH-    1
+KCl      K+    1  Cl-    1
+K2SO4    K+    2  SO4-2  1
+HCO3     K+    1  HCO3-  1
+K2CO3    K+    2  CO3-2  1
+KOH      K+    1  OH-    1
+HCl      H+    1  Cl-    1
+H2SO4    H+    2  SO4-2  1
+HBr      H+    1  Br-    1
+
+RATES
+
+###########
+#Quartz
+###########
+#
+#######
+# Example of quartz kinetic rates block:
+#	  KINETICS
+#	  Quartz
+#		  -m0  158.8	 # 90 % Qu
+#		  -parms 0.146  1.5
+#		  -step 3.1536e8 in 10
+#		  -tol 1e-12
+
+Quartz
+  -start
+1  REM  Specific rate k from Rimstidt and Barnes, 1980, GCA 44,1683
+2  REM  k = 10^-13.7 mol/m2/s (25 C), Ea = 90 kJ/mol
+3  REM  sp. rate * parm(2) due to salts (Dove and Rimstidt, MSA Rev. 29, 259)
+4  REM  PARM(1) = Specific area of Quartz, m^2/mol Quartz
+5  REM  PARM(2) = salt correction: (1 + 1.5 * c_Na (mM)), < 35
+
+10 dif_temp = 1/TK - 1/298
+20 pk_w = 13.7 + 4700.4 * dif_temp
+40 moles = PARM(1) * M0 * PARM(2) * (M/M0)^0.67 * 10^-pk_w * (1 -  SR("Quartz"))
+#			  Integrate...
+50 SAVE moles * TIME
+  -end
+
+###########
+#K-feldspar
+###########
+#
+# Sverdrup and Warfvinge, 1995, Estimating field weathering rates
+# using laboratory kinetics: Reviews in mineralogy and geochemistry,
+# vol. 31, p. 485-541.
+#
+# As described in:
+# Appelo and Postma, 2005, Geochemistry, groundwater
+# and pollution, 2nd Edition: A.A. Balkema Publishers,
+# p. 162-163 and 395-399.
+#
+# Assume soil is 10% K-feldspar by mass in 1 mm spheres (radius 0.05 mm)
+# Assume density of rock and Kspar is 2600 kg/m^3 = 2.6 kg/L
+# GFW Kspar 0.278 kg/mol
+#
+# Moles of Kspar per liter pore space calculation:
+#   Mass of rock per liter pore space = 0.7*2.6/0.3	  = 6.07	kg rock/L pore space
+#   Mass of Kspar per liter pore space 6.07x0.1	   = 0.607    kg Kspar/L pore space
+#   Moles of Kspar per liter pore space 0.607/0.278	  = 2.18	mol Kspar/L pore space
+#
+# Specific area calculation:
+#   Volume of sphere 4/3 x pi x r^3			  = 5.24e-13 m^3 Kspar/sphere
+#   Mass of sphere 2600 x 5.24e-13			= 1.36e-9  kg Kspar/sphere
+#   Moles of Kspar in sphere 1.36e-9/0.278		= 4.90e-9  mol Kspar/sphere
+#   Surface area of one sphere 4 x pi x r^2		  = 3.14e-8  m^2/sphere
+#   Specific area of K-feldspar in sphere 3.14e-8/4.90e-9 = 6.41 m^2/mol Kspar
+#
+#
+# Example of KINETICS data block for K-feldspar rate:
+#	  KINETICS 1
+#	  K-feldspar
+#		  -m0 2.18	    # 10% Kspar, 0.1 mm cubes
+#		  -m  2.18	    # Moles per L pore space
+#		  -parms 6.41  0.1    # m^2/mol Kspar, fraction adjusts lab rate to field rate
+#		  -time 1.5 year in 40
+
+K-feldspar
+ -start
+1   REM Sverdrup and Warfvinge, 1995, mol m^-2 s^-1
+2   REM PARM(1) = Specific area of Kspar m^2/mol Kspar
+3   REM PARM(2) = Adjusts lab rate to field rate
+4   REM temp corr: from A&P, p. 162. E (kJ/mol) / R / 2.303 = H in H*(1/T-1/281)
+5   REM K-Feldspar parameters
+10  DATA 11.7, 0.5, 4e-6, 0.4, 500e-6, 0.15, 14.5, 0.14, 0.15, 13.1, 0.3
+20  RESTORE 10
+30  READ pK_H, n_H, lim_Al, x_Al, lim_BC, x_BC, pK_H2O, z_Al, z_BC, pK_OH, o_OH
+40  DATA 3500, 2000, 2500, 2000
+50  RESTORE 40
+60  READ e_H, e_H2O, e_OH, e_CO2
+70  pk_CO2 = 13
+80  n_CO2 = 0.6
+100 REM Generic rate follows
+110 dif_temp = 1/TK - 1/281
+120 BC	  = ACT("Na+") + ACT("K+") + ACT("Mg+2") + ACT("Ca+2")
+130 REM rate by H+
+140 pk_H	= pk_H + e_H * dif_temp
+150 rate_H   = 10^-pk_H * ACT("H+")^n_H / ((1 + ACT("Al+3") / lim_Al)^x_Al * (1 + BC / lim_BC)^x_BC)
+160 REM rate by hydrolysis
+170 pk_H2O   = pk_H2O + e_H2O * dif_temp
+180 rate_H2O = 10^-pk_H2O / ((1 + ACT("Al+3") / lim_Al)^z_Al * (1 + BC / lim_BC)^z_BC)
+190 REM rate by OH-
+200 pk_OH    = pk_OH + e_OH * dif_temp
+210 rate_OH  = 10^-pk_OH * ACT("OH-")^o_OH
+220 REM rate by CO2
+230 pk_CO2   = pk_CO2 + e_CO2 * dif_temp
+240 rate_CO2 = 10^-pk_CO2 * (SR("CO2(g)"))^n_CO2
+250 rate	= rate_H + rate_H2O + rate_OH + rate_CO2
+260 area	= PARM(1) * M0 *(M/M0)^0.67
+270 rate	= PARM(2) * area * rate * (1-SR("K-feldspar"))
+280 moles    = rate * TIME
+290 SAVE moles
+ -end
+
+
+###########
+#Albite
+###########
+#
+# Sverdrup and Warfvinge, 1995, Estimating field weathering rates
+# using laboratory kinetics: Reviews in mineralogy and geochemistry,
+# vol. 31, p. 485-541.
+#
+# As described in:
+# Appelo and Postma, 2005, Geochemistry, groundwater
+# and pollution, 2nd Edition: A.A. Balkema Publishers,
+# p. 162-163 and 395-399.
+#
+# Example of KINETICS data block for Albite rate:
+#	  KINETICS 1
+#	  Albite
+#		  -m0 0.46	    # 2% Albite, 0.1 mm cubes
+#		  -m  0.46	    # Moles per L pore space
+#		  -parms 6.04  0.1    # m^2/mol Albite, fraction adjusts lab rate to field rate
+#		  -time 1.5 year in 40
+#
+# Assume soil is 2% Albite by mass in 1 mm spheres (radius 0.05 mm)
+# Assume density of rock and Albite is 2600 kg/m^3 = 2.6 kg/L
+# GFW Albite 0.262 kg/mol
+#
+# Moles of Albite per liter pore space calculation:
+#   Mass of rock per liter pore space = 0.7*2.6/0.3	  = 6.07	kg rock/L pore space
+#   Mass of Albite per liter pore space 6.07x0.02	 = 0.121    kg Albite/L pore space
+#   Moles of Albite per liter pore space 0.607/0.262	 = 0.46	mol Albite/L pore space
+#
+# Specific area calculation:
+#   Volume of sphere 4/3 x pi x r^3			  = 5.24e-13 m^3 Albite/sphere
+#   Mass of sphere 2600 x 5.24e-13			= 1.36e-9  kg Albite/sphere
+#   Moles of Albite in sphere 1.36e-9/0.262		  = 5.20e-9  mol Albite/sphere
+#   Surface area of one sphere 4 x pi x r^2		  = 3.14e-8  m^2/sphere
+#   Specific area of Albite in sphere 3.14e-8/5.20e-9	= 6.04 m^2/mol Albite
+
+Albite
+ -start
+1   REM Sverdrup and Warfvinge, 1995, mol m^-2 s^-1
+2   REM PARM(1) = Specific area of Albite m^2/mol Albite
+3   REM PARM(2) = Adjusts lab rate to field rate
+4   REM temp corr: from A&P, p. 162. E (kJ/mol) / R / 2.303 = H in H*(1/T-1/281)
+5   REM Albite parameters
+10  DATA 11.5, 0.5, 4e-6, 0.4, 500e-6, 0.2, 13.7, 0.14, 0.15, 11.8, 0.3
+20  RESTORE 10
+30  READ pK_H, n_H, lim_Al, x_Al, lim_BC, x_BC, pK_H2O, z_Al, z_BC, pK_OH, o_OH
+40  DATA 3500, 2000, 2500, 2000
+50  RESTORE 40
+60  READ e_H, e_H2O, e_OH, e_CO2
+70  pk_CO2 = 13
+80  n_CO2 = 0.6
+100 REM Generic rate follows
+110 dif_temp = 1/TK - 1/281
+120 BC	  = ACT("Na+") + ACT("K+") + ACT("Mg+2") + ACT("Ca+2")
+130 REM rate by H+
+140 pk_H	= pk_H + e_H * dif_temp
+150 rate_H   = 10^-pk_H * ACT("H+")^n_H / ((1 + ACT("Al+3") / lim_Al)^x_Al * (1 + BC / lim_BC)^x_BC)
+160 REM rate by hydrolysis
+170 pk_H2O   = pk_H2O + e_H2O * dif_temp
+180 rate_H2O = 10^-pk_H2O / ((1 + ACT("Al+3") / lim_Al)^z_Al * (1 + BC / lim_BC)^z_BC)
+190 REM rate by OH-
+200 pk_OH    = pk_OH + e_OH * dif_temp
+210 rate_OH  = 10^-pk_OH * ACT("OH-")^o_OH
+220 REM rate by CO2
+230 pk_CO2   = pk_CO2 + e_CO2 * dif_temp
+240 rate_CO2 = 10^-pk_CO2 * (SR("CO2(g)"))^n_CO2
+250 rate	= rate_H + rate_H2O + rate_OH + rate_CO2
+260 area	= PARM(1) * M0 *(M/M0)^0.67
+270 rate	= PARM(2) * area * rate * (1-SR("Albite"))
+280 moles    = rate * TIME
+290 SAVE moles
+ -end
+
+########
+#Calcite
+########
+# Example of KINETICS data block for calcite rate,
+#   in mmol/cm2/s, Plummer et al., 1978, AJS 278, 179; Appelo et al., AG 13, 257.
+# KINETICS 1
+# Calcite
+# -tol   1e-8
+# -m0    3.e-3
+# -m	3.e-3
+# -parms 1.67e5   0.6  # cm^2/mol calcite, exp factor
+# -time  1 day
+
+Calcite
+   -start
+1   REM   PARM(1) = specific surface area of calcite, cm^2/mol calcite
+2   REM   PARM(2) = exponent for M/M0
+
+10  si_cc = SI("Calcite")
+20  IF (M <= 0  and si_cc < 0) THEN GOTO 200
+30  k1 = 10^(0.198 - 444.0 / TK )
+40  k2 = 10^(2.84 - 2177.0 /TK )
+50  IF TC <= 25 THEN k3 = 10^(-5.86 - 317.0 / TK)
+60  IF TC > 25 THEN k3 = 10^(-1.1 - 1737.0 / TK )
+80  IF M0 > 0 THEN area = PARM(1)*M0*(M/M0)^PARM(2) ELSE area = PARM(1)*M
+110 rate = area * (k1 * ACT("H+") + k2 * ACT("CO2") + k3 * ACT("H2O"))
+120 rate = rate * (1 - 10^(2/3*si_cc))
+130 moles = rate * 0.001 * TIME # convert from mmol to mol
+200 SAVE moles
+   -end
+
+#######
+#Pyrite
+#######
+#
+# Williamson, M.A. and Rimstidt, J.D., 1994,
+# Geochimica et Cosmochimica Acta, v. 58, p. 5443-5454,
+# rate equation is mol m^-2 s^-1.
+#
+# Example of KINETICS data block for pyrite rate:
+#	  KINETICS 1
+#	  Pyrite
+#		  -tol    1e-8
+#		  -m0	5.e-4
+#		  -m	 5.e-4
+#		  -parms  0.3	0.67	.5	 -0.11
+#		  -time 1 day in 10
+Pyrite
+  -start
+1   REM	Williamson and Rimstidt, 1994
+2   REM	PARM(1) = log10(specific area), log10(m^2 per mole pyrite)
+3   REM	PARM(2) = exp for (M/M0)
+4   REM	PARM(3) = exp for O2
+5   REM	PARM(4) = exp for H+
+
+10  REM Dissolution in presence of DO
+20  if (M <= 0) THEN GOTO 200
+30  if (SI("Pyrite") >= 0) THEN GOTO 200
+40  log_rate = -8.19 + PARM(3)*LM("O2") + PARM(4)*LM("H+")
+50  log_area = PARM(1) + LOG10(M0) + PARM(2)*LOG10(M/M0)
+60  moles = 10^(log_area + log_rate) * TIME
+200 SAVE moles
+  -end
+
+##########
+#Organic_C
+##########
+#
+# Example of KINETICS data block for SOC (sediment organic carbon):
+#	  KINETICS 1
+#	  Organic_C
+#		  -formula C
+#		  -tol    1e-8
+#		  -m	 5e-3   # SOC in mol
+#		  -time 30 year in 15
+Organic_C
+ -start
+1   REM	 Additive Monod kinetics for SOC (sediment organic carbon)
+2   REM	 Electron acceptors: O2, NO3, and SO4
+
+10  if (M <= 0) THEN GOTO 200
+20  mO2   = MOL("O2")
+30  mNO3  = TOT("N(5)")
+40  mSO4  = TOT("S(6)")
+50  k_O2  = 1.57e-9    # 1/sec
+60  k_NO3 = 1.67e-11   # 1/sec
+70  k_SO4 = 1.e-13	# 1/sec
+80  rate  = k_O2 * mO2/(2.94e-4 + mO2)
+90  rate  = rate + k_NO3 * mNO3/(1.55e-4 + mNO3)
+100 rate  = rate + k_SO4 * mSO4/(1.e-4 + mSO4)
+110 moles = rate * M * (M/M0) * TIME
+200 SAVE moles
+ -end
+
+###########
+#Pyrolusite
+###########
+#
+# Postma, D. and Appelo, C.A.J., 2000, GCA, vol. 64, pp. 1237-1247.
+# Rate equation given as mol L^-1 s^-1
+#
+# Example of KINETICS data block for Pyrolusite
+#	  KINETICS 1-12
+#	  Pyrolusite
+#		  -tol    1.e-7
+#		  -m0	0.1
+#		  -m	 0.1
+#		  -time 0.5 day in 10
+Pyrolusite
+  -start
+10  if (M <= 0) THEN GOTO 200
+20  sr_pl = SR("Pyrolusite")
+30  if (sr_pl > 1) THEN GOTO 100
+40  REM sr_pl <= 1, undersaturated
+50  Fe_t = TOT("Fe(2)")
+60  if Fe_t < 1e-8 then goto 200
+70  moles = 6.98e-5 * Fe_t  * (M/M0)^0.67 * TIME * (1 - sr_pl)
+80  GOTO 200
+100 REM sr_pl > 1, supersaturated
+110 moles = 2e-3 * 6.98e-5 * (1 - sr_pl) * TIME
+200 SAVE moles * SOLN_VOL
+  -end
+#
+#  Additional definition of PHASES, RATE parameters, and RATES examples
+#
+#  RATE_PARAMETERS_PK has parameters from Palandri and Kharaka (2004).
+#
+#  RATE_PARAMETERS_SVD has two examples from Sverdrup, Oelkers, Lampa,  
+#  Belyazid, Kurz, and Akselsson (2019).
+#
+#  RATE_PARAMETERS_HERMANSKA has parameters from Hermanska, Voigt, Marieni, 
+#  Declercq, and Oelkers (2023).
+#
+#  Example RATES definitions include
+#  Albite_PK # Palandri and Kharaka
+#  Albite_Svd # Sverdrup
+#  Albite_Hermanska # 
+#  Quartz_PK # Palandri and Kharaka
+#  Quartz_Svd # Sverdrup
+#  Quartz_Hermanska # 
+#  Quartz_Rimstidt_Barnes
+#
+PHASES # defined for formulas and affinities of kinetic (mostly) dissolving minerals
+Actinolite # Hornblende, Ferroactinolite
+Ca2(Mg2.25Fe2.5Al0.25)(Si7.75Al0.25)O22(OH)2 + 15H+ + 7H2O = 0.500Al+3 + 2Ca+2 + 2.500Fe+2 + 2.250Mg+2 + 7.750H4SiO4
+     log_k     7.128
+     delta_h -181.662    #kJ/mol        #19bla/lac
+     -analytic -5.0954182E+3  -6.949504E-1  3.0825312E+5  1.8133351E+3  -1.8767155E+7
+Almandine # (alpha)
+Fe3Al2Si3O12 + 12H+ = 2Al+3 + 3Fe+2 + 3H4SiO4
+     log_k    42.180
+     delta_h -458.683    #kJ/mol        #95rob/hem
+     -analytic -3.0848427E+3  -4.4981168E-1  1.9672956E+5  1.0990475E+3  -1.0509115E+7
+Analcime
+Na0.99Al0.99Si2.01O6:H2O + 3.960H+ + 1.040H2O = 0.990Al+3 + 0.990Na+ + 2.010H4SiO4
+     log_k     6.654
+     delta_h  -98    #kJ/mol        #04neu/hov
+     -analytic -1.3403358E+3  -1.8135021E-1  8.3684586E+4  4.7527556E+2  -4.9476886E+6
+Andalusite
+Al2SiO5 + 6H+ = 2Al+3 + 1H4SiO4 + 1H2O
+     log_k    16.206
+     delta_h -244.610    #kJ/mol        #Internal calculation
+     -analytic -1.339469E+3  -2.048042E-1  8.5279067E+4  4.7661954E+2  -4.3249835E+6
+Andesine # defined for elemental release
+Na0.6Ca0.4Si2.6Al1.4O8 + 8 H2O = 0.6 Na+ + 0.4 Ca+2 + 2.6 H4SiO4 + 1.4 Al(OH)4-
+
+Andradite
+Ca3Fe2Si3O12 + 12H+ = 3Ca+2 + 2Fe+3 + 3H4SiO4
+     log_k    33.787
+     delta_h -327.864    #kJ/mol        #Internal calculation
+     -analytic -2.9077837E+3  -4.2372897E-1  1.7981493E+5  1.040602E+3  -9.7870213E+6
+Anglesite
+PbSO4 = 1Pb+2 + 1SO4-2
+     log_k    -7.848
+     delta_h  11.550     #kJ/mol        #89cox/wag
+     -analytic -1.6531905E+3  -2.6395706E-1  9.1051907E+4  5.9877724E+2  -5.5987833E+6
+Annite
+KFe3(AlSi3)O10(OH)2 + 10H+ = 1Al+3 + 3Fe+2 + 1K+ + 3H4SiO4
+     log_k    32.771
+     delta_h -306.153    #kJ/mol        #92cir/nav
+     -analytic -2.6382558E+3  -3.7460641E-1  1.6621477E+5  9.4111433E+2  -9.2002058E+6
+Anorthite
+Ca(Al2Si2)O8 + 8H+ = 2Al+3 + 1Ca+2 + 2H4SiO4
+     log_k    24.235
+     delta_h -303.522    #kJ/mol        #95rob/hem
+     -analytic -1.9788284E+3  -2.9190197E-1  1.2612201E+5  7.0425974E+2  -6.7173266E+6
+Anthophyllite
+Mg7Si8O22(OH)2 + 14H+ + 8H2O = 7Mg+2 + 8H4SiO4
+     log_k    73.783
+     delta_h -583.247    #kJ/mol        #95rob/hem
+     -analytic -5.2321622E+3  -7.0079895E-1  3.3845592E+5  1.8579984E+3  -1.9360477E+7
+Antigorite
+Mg48Si34O85(OH)62 + 96H+ = 48Mg+2 + 34H4SiO4 + 11H2O
+     log_k   500.080
+     delta_h -3743.421   #kJ/mol        #98hol/pow
+     -analytic -2.9383249E+4  -4.0195982E+0  1.8738549E+6  1.0481455E+4  -1.0123582E+8
+# As2S3  # Orpiment # no As in phreeqc.dat
+# As2S3 + 6H2O = 2H2AsO3- + 3HS- + 5H+
+     # log_k   -65.110
+     # delta_h  334.975    #kJ/mol        #Internal calculation
+     # -analytic -2.5599772E+3  -4.2267991E-1  1.1988784E+5  9.3328822E+2  -8.0517057E+6
+Augite # Pyroxene(CaAl)
+CaAl(AlSi)O6 + 8H+ = 2Al+3 + 1Ca+2 + 1H4SiO4 + 2H2O
+     log_k    36.234
+     delta_h -370.792    #kJ/mol        #Internal calculation
+     -analytic -1.5908243E+3  -2.4603865E-1  1.0453251E+5  5.681931E+2  -4.9909659E+6
+Biotite # defined for elemental release
+KFe3(AlSi3)O10(OH)2 + 10 H+ = Al+3 + K+ + 3 Fe+2 + 3 H4SiO4
+
+Bronzite # defined for elemental release
+Mg0.8Fe0.2SiO3 + 2 H+ + H2O = 0.8 Mg+2 + 0.2 Fe+2 + H4SiO4
+
+Brucite
+Mg(OH)2 + 2H+ = 1Mg+2 + 2H2O
+     log_k    17.112
+     delta_h -114.518    #kJ/mol        #08bla
+     -analytic -3.5641635E+2  -5.3167189E-2  2.4317829E+4  1.2873122E+2  -9.5286882E+5
+Bytownite  # defined for elemental release
+Na0.2Ca0.8Si2.2Al1.8O8 + 8 H2O = 0.2 Na+ + 0.8 Ca+2 + 2.2 H4SiO4 + 1.8 Al(OH)4-
+
+Chabazite
+Ca(Al2Si4)O12:6H2O + 8H+ = 2Al+3 + 1Ca+2 + 4H4SiO4 + 2H2O
+     log_k    11.541
+     delta_h -200.464    #kJ/mol        #08bla
+     -analytic -2.5875779E+3  -3.5298441E-1  1.6180839E+5  9.1700928E+2  -9.5494778E+6
+Chamosite(Daphnite)
+Fe5Al(AlSi3)O10(OH)8 + 16H+ = 2Al+3 + 5Fe+2 + 3H4SiO4 + 6H2O
+     log_k    47.603
+     delta_h -497.518    #kJ/mol        #01vid/par
+     -analytic -3.7422355E+3  -5.4789298E-1  2.3185338E+5  1.338448E+3  -1.2120616E+7
+Chrysotile
+Mg3Si2O5(OH)4 + 6H+ = 3Mg+2 + 2H4SiO4 + 1H2O
+     log_k    33.182
+     delta_h -244.552    #kJ/mol        #04eva
+     -analytic -1.8039877E+3  -2.4743291E-1  1.1552931E+5  6.4375706E+2  -6.1763163E+6
+Clinochlore
+Mg5Al(AlSi3)O10(OH)8 + 16H+ = 2Al+3 + 5Mg+2 + 3H4SiO4 + 6H2O
+     log_k    61.706
+     delta_h -593.773    #kJ/mol        #05vid/par
+     -analytic -3.933293E+3  -5.6860144E-1  2.4698841E+5  1.4055516E+3  -1.2607E+7
+Clinoptilolite(Ca)
+Ca0.55(Si4.9Al1.1)O12:3.9H2O + 4.400H+ + 3.700H2O = 1.100Al+3 + 0.550Ca+2 + 4.900H4SiO4
+     log_k    -2.085
+     delta_h  -58.407    #kJ/mol        #09bla
+     -analytic -2.3815518E+3  -3.0085981E-1  1.4942318E+5  8.390927E+2  -9.6254008E+6
+Clinoptilolite(K)
+K1.1(Si4.9Al1.1)O12:2.7H2O + 4.400H+ + 4.900H2O = 1.100Al+3 + 1.100K+ + 4.900H4SiO4
+     log_k    -1.142
+     delta_h  -49.035    #kJ/mol        #09bla
+     -analytic -2.3148616E+3  -2.905299E-1  1.4612903E+5  8.1530832E+2  -9.5298429E+6
+Clinoptilolite(Na)
+Na1.1(Si4.9Al1.1)O12:3.5H2O + 4.400H+ + 4.100H2O = 1.100Al+3 + 1.100Na+ + 4.900H4SiO4
+     log_k    -0.113
+     delta_h  -50.769    #kJ/mol        #09bla
+     -analytic -2.3846087E+3  -2.9645291E-1  1.4988094E+5  8.401942E+2  -9.6738611E+6
+Cordierite
+Mg2Al3(AlSi5)O18 + 16H+ + 2H2O = 4Al+3 + 2Mg+2 + 5H4SiO4
+     log_k    49.433
+     delta_h -648.745    #kJ/mol        #95rob/hem
+     -analytic -4.3696636E+3  -6.2958321E-1  2.8022776E+5  1.5507866E+3  -1.5147654E+7
+Cristobalite # (alpha)
+SiO2 + 2H2O = 1H4SiO4
+     log_k    -3.158
+     delta_h  18.829     #kJ/mol        #04fab/sax
+     -analytic -3.544017E+2  -4.1702635E-2  2.2114271E+4  1.2427357E+2  -1.6001472E+6
+# Cristobalite(beta)
+# SiO2 + 2H2O = 1H4SiO4
+     # log_k    -3.096
+     # #delta_h   0     #kJ/mol
+     # -analytic -3.6088361E+2  -4.1957223E-2  2.2873339E+4  1.2628239E+2  -1.6799304E+6
+Dawsonite
+NaAlCO3(OH)2 + 3H+ = 1Al+3 + 1HCO3- + 1Na+ + 2H2O
+     log_k     4.327
+     delta_h  -76.330    #kJ/mol        #76fer/stu
+     -analytic -1.21599E+3  -1.9110794E-1  6.8919359E+4  4.3970018E+2  -3.7220307E+6
+Diaspore
+AlO(OH) + 3H+ = 1Al+3 + 2H2O
+     log_k     6.866
+     delta_h -108.760    #kJ/mol        #95rob/hem
+     -analytic -4.8201662E+2  -7.7930965E-2  2.9964822E+4  1.7237439E+2  -1.3257386E+6
+Diopside
+CaMg(SiO3)2 + 4H+ + 2H2O = 1Ca+2 + 1Mg+2 + 2H4SiO4
+     log_k    21.743
+     delta_h -153.574    #kJ/mol        #Internal calculation
+     -analytic -1.332806E+3  -1.8198553E-1  8.603858E+4  4.749095E+2  -4.8802351E+6
+Dolomite(disordered)
+CaMg(CO3)2 + 2H+ = 2HCO3- + 1Ca+2 + 1Mg+2
+     log_k     4.299
+     delta_h  -73.162    #kJ/mol        #78hel/del,92ajoh
+     -analytic -1.7814432E+3  -2.8852695E-1  9.9263747E+4  6.4714027E+2  -5.5533944E+6
+Edenite # (alpha)
+Na(Ca2Mg5)(AlSi7)O22(OH)2 + 18H+ + 4H2O = 1Al+3 + 2Ca+2 + 5Mg+2 + 1Na+ + 7H4SiO4
+     log_k    81.946
+     delta_h -679.296    #kJ/mol        #97got
+     -analytic -5.4623009E+3  -7.5241996E-1  3.5051336E+5  1.9444511E+3  -1.942E+7
+Enstatite # (alpha)
+MgSiO3 + 2H+ + 1H2O = 1Mg+2 + 1H4SiO4
+     log_k    11.844
+     delta_h  -93.265    #kJ/mol        #78hel/del
+     -analytic -7.0139177E+2  -9.4618096E-2  4.5846726E+4  2.4912172E+2  -2.5565294E+6
+Epidote
+Ca2FeAl2Si3O12(OH) + 13H+ = 2Al+3 + 2Ca+2 + 1Fe+3 + 3H4SiO4 + 1H2O
+     log_k    32.230
+     delta_h -411.613    #kJ/mol        #04got
+     -analytic -3.1567388E+3  -4.6487997E-1  1.9676775E+5  1.1260692E+3  -1.0558252E+7
+Fayalite
+Fe2SiO4 + 4H+ = 2Fe+2 + 1H4SiO4
+     log_k    19.030
+     delta_h -157.157    #kJ/mol        #Internal calculation
+     -analytic -1.0258478E+3  -1.4618015E-1  6.6129821E+4  3.6618221E+2  -3.5053712E+6
+Ferroactinolite # = Ferrotremolite
+(Ca2Fe5)Si8O22(OH)2 + 14H+ + 8H2O = 2Ca+2 + 5Fe+2 + 8H4SiO4
+     log_k    53.699
+     delta_h -412.225    #kJ/mol        #Internal calculation
+     -analytic -4.942592E+3  -6.6976495E-1  3.1400258E+5  1.7585882E+3  -1.8552107E+7
+Fluorapatite # (Natur)
+Ca5(PO4)3F + 6H+ = 5Ca+2 + 1F- + 3H2PO4-
+     log_k    -0.910
+     delta_h -115.601    #kJ/mol        #Internal calculation
+     -analytic -3.7675938E+3  -6.2227437E-1  2.0719593E+5  1.369906E+3  -1.1775417E+7
+Forsterite
+Mg2SiO4 + 4H+ = 2Mg+2 + 1H4SiO4
+     log_k    28.609
+     delta_h -217.115    #kJ/mol        #Internal calculation
+     -analytic -1.0983766E+3  -1.5385695E-1  7.321503E+4  3.91599E+2  -3.7061609E+6
+Glauconite
+(K0.75Mg0.25Fe1.5Al0.25)(Al0.25Si3.75)O10(OH)2 + 7H+ + 3H2O = 0.500Al+3 + 1.250Fe+3 + 0.750K+ + 0.250Mg+2 + 3.750H4SiO4 + 0.250Fe+2
+     log_k     1.873
+     delta_h -120.903    #kJ/mol        #15bla/vie
+     -analytic -2.3976207E+3  -3.2091227E-1  1.4807364E+5  8.4865741E+2  -9.0151175E+6
+Glaucophane
+Na2(Mg3Al2)Si8O22(OH)2 + 14H+ + 8H2O = 2Al+3 + 3Mg+2 + 2Na+ + 8H4SiO4
+     log_k    37.026
+     delta_h -378.727    #kJ/mol        #95rob/hem
+     -analytic -5.095188E+3  -6.8518568E-1  3.2040873E+5  1.8087612E+3  -1.9006796E+7
+Grossular
+Ca3Al2Si3O12 + 12H+ = 2Al+3 + 3Ca+2 + 3H4SiO4
+     log_k    49.372
+     delta_h -442.383    #kJ/mol        #95rob/hem
+     -analytic -2.9566754E+3  -4.3410622E-1  1.8868769E+5  1.057027E+3  -1.0038715E+7
+# Hornblende # see Actinolite, Edenite, Pargasite, Ferroactinolite
+
+Heulandite(Na)
+Na2.14Al2.14Si6.86O18:6.17H2O + 8.560H+ + 3.270H2O = 2.140Al+3 + 2.140Na+ + 6.860H4SiO4
+     log_k     2.797
+     delta_h -126.775    #kJ/mol        #09bla
+     -analytic -3.7890714E+3  -4.9720069E-1  2.3269508E+5  1.3423841E+3  -1.4400431E+7
+Heulandite(Ca)
+Ca1.07Al2.14Si6.86O18:6.17H2O + 8.560H+ + 3.270H2O = 2.140Al+3 + 1.070Ca+2 + 6.860H4SiO4
+     log_k     2.457
+     delta_h -139.108    #kJ/mol        #09bla
+     -analytic -3.7607701E+3  -5.0483789E-1  2.3083824E+5  1.3337643E+3  -1.4294418E+7
+# Ilmenite # Ti not in phreeqc.dat
+# FeTiO3 + 2H+ + 1H2O = 1Fe+2 + 1Ti(OH)4
+     # log_k     1.816
+     # delta_h  -87.445    #kJ/mol        #Internal calculation
+     # -analytic -7.7719505E+2  -8.1479565E-2  4.34898E+4  2.7302259E+2  -1.612373E+6
+Jadeite
+NaAl(SiO3)2 + 4H+ + 2H2O = 1Al+3 + 1Na+ + 2H4SiO4
+     log_k     7.561
+     delta_h  -95.502    #kJ/mol        #95rob/hem
+     -analytic -1.3237509E+3  -1.8118316E-1  8.2628986E+4  4.7016122E+2  -4.9060741E+6
+Kyanite
+Al2SiO5 + 6H+ = 2Al+3 + 1H4SiO4 + 1H2O
+     log_k    15.936
+     delta_h -240.322    #kJ/mol        #Internal calculation
+     -analytic -1.3447799E+3  -2.0581745E-1  8.5324148E+4  4.7877192E+2  -4.3369481E+6
+Labradorite  # defined for elemental release
+Na0.4Ca0.6Si2.4Al1.6O8 + 8 H2O = 0.4 Na+ + 0.6 Ca+2 + 2.4 H4SiO4 + 1.6 Al(OH)4-
+
+Larnite(alpha)
+Ca2SiO4 + 4H+ = 2Ca+2 + 1H4SiO4
+     log_k    39.044
+     delta_h -238.161    #kJ/mol        #95rob/hem
+     -analytic -8.9908942E+2  -1.301379E-1  6.3335055E+4  3.2296168E+2  -3.0793446E+6
+Larnite(beta)
+Ca2SiO4 + 4H+ = 2Ca+2 + 1H4SiO4
+     log_k    39.322
+     #delta_h   0     #kJ/mol
+     -analytic -9.0365527E+2  -1.3027777E-1  6.4015139E+4  3.243254E+2  -3.1477489E+6
+Larnite(gamma)
+Ca2SiO4 + 4H+ = 2Ca+2 + 1H4SiO4
+     log_k    41.444
+     #delta_h   0     #kJ/mol
+     -analytic -8.7896206E+2  -1.2907359E-1  6.3430487E+4  3.1585123E+2  -3.1477489E+6
+Laumontite
+Ca(Al2Si4)O12:4H2O + 8H+ = 2Al+3 + 1Ca+2 + 4H4SiO4
+     log_k    11.695
+     delta_h -204.244    #kJ/mol        #96kis/nav
+     -analytic -2.6447429E+3  -3.6684244E-1  1.6419074E+5  9.3900001E+2  -9.6343473E+6
+Leonhardtite
+MgSO4:4H2O = 1Mg+2 + 1SO4-2 + 4H2O
+     log_k    -0.886
+     delta_h  -24.030    #kJ/mol        #74nau/ryz
+     -analytic -1.8009396E+3  -2.6450971E-1  9.9216758E+4  6.5010323E+2  -5.5554353E+6
+Leucite # minteq.dat
+        KAlSi2O6 + 2H2O + 4H+ = 2H4SiO4 + Al+3 + K+
+        log_k   6.423
+        delta_h -22.085 kcal
+Lizardite
+Mg3Si2O5(OH)4 + 6H+ = 3Mg+2 + 2H4SiO4 + 1H2O
+     log_k    33.093
+     delta_h -242.552    #kJ/mol        #04eva
+     -analytic -1.8045338E+3  -2.475614E-1  1.1546724E+5  6.4405193E+2  -6.1786442E+6
+Magnetite
+Fe3O4 + 8H+ = 2Fe+3 + 1Fe+2 + 4H2O
+     log_k    10.362
+     delta_h -215.594    #kJ/mol        #90hem
+     -analytic -1.3520774E+3  -2.1498134E-1  8.0017747E+4  4.8502632E+2  -3.7344997E+6
+Microcline
+K(AlSi3)O8 + 4H+ + 4H2O = 1Al+3 + 1K+ + 3H4SiO4
+     log_k     0.015
+     delta_h  -49.203    #kJ/mol        #95rob/hem
+     -analytic -1.6018728E+3  -2.1339241E-1  9.9207574E+4  5.6723025E+2  -6.2943433E+6
+Montmorillonite(HcCa)
+Ca0.3Mg0.6Al1.4Si4O10(OH)2 + 6H+ + 4H2O = 1.400Al+3 + 0.300Ca+2 + 0.600Mg+2 + 4H4SiO4
+     log_k     6.903
+     delta_h -154.564    #kJ/mol        #15bla/vie
+     -analytic -2.3616529E+3  -3.1379357E-1  1.4899818E+5  8.3431323E+2  -9.0744862E+6
+Montmorillonite(HcK)
+K0.6Mg0.6Al1.4Si4O10(OH)2 + 6H+ + 4H2O = 1.400Al+3 + 0.600K+ + 0.600Mg+2 + 4H4SiO4
+     log_k     4.449
+     delta_h -119.628    #kJ/mol        #15bla/vie
+     -analytic -2.3324885E+3  -3.0832834E-1  1.4605682E+5  8.2462838E+2  -9.022722E+6
+Montmorillonite(HcMg)
+Mg0.3Mg0.6Al1.4Si4O10(OH)2 + 6H+ + 4H2O = 1.400Al+3 + 0.900Mg+2 + 4H4SiO4
+     log_k     5.996
+     delta_h -156.964    #kJ/mol        #15bla/vie
+     -analytic -2.3909331E+3  -3.1726069E-1  1.5070041E+5  8.4429278E+2  -9.163021E+6
+Montmorillonite(HcNa)
+Na0.6Mg0.6Al1.4Si4O10(OH)2 + 6H+ + 4H2O = 1.400Al+3 + 0.600Mg+2 + 0.600Na+ + 4H4SiO4
+     log_k     5.472
+     delta_h -135.658    #kJ/mol        #15bla/vie
+     -analytic -2.3671642E+3  -3.1193536E-1  1.486659E+5  8.3634354E+2  -9.1085654E+6
+Montmorillonite(MgCa)
+Ca0.17Mg0.34Al1.66Si4O10(OH)2 + 6H+ + 4H2O = 1.660Al+3 + 0.170Ca+2 + 0.340Mg+2 + 4H4SiO4
+     log_k     4.222
+     delta_h -146.668    #kJ/mol        #15bla/vie
+     -analytic -2.3648299E+3  -3.1580182E-1  1.4861699E+5  8.3532612E+2  -9.0862785E+6
+Montmorillonite(MgK)
+K0.34Mg0.34Al1.66Si4O10(OH)2 + 6H+ + 4H2O = 1.660Al+3 + 0.340K+ + 0.340Mg+2 + 4H4SiO4
+     log_k     2.830
+     delta_h -126.865    #kJ/mol        #15bla/vie
+     -analytic -2.3483045E+3  -3.1270489E-1  1.4694997E+5  8.2983827E+2  -9.056946E+6
+Montmorillonite(MgMg)
+Mg0.17Mg0.34Al1.66Si4O10(OH)2 + 6H+ + 4H2O = 1.660Al+3 + 0.510Mg+2 + 4H4SiO4
+     log_k     3.708
+     delta_h -148.028    #kJ/mol        #15bla/vie
+     -analytic -2.3814282E+3  -3.1776702E-1  1.4958186E+5  8.4098328E+2  -9.1364559E+6
+Montmorillonite(MgNa)
+Na0.34Mg0.34Al1.66Si4O10(OH)2 + 6H+ + 4H2O = 1.660Al+3 + 0.340Mg+2 + 0.340Na+ + 4H4SiO4
+     log_k     3.411
+     delta_h -135.953    #kJ/mol        #15bla/vie
+     -analytic -2.3679565E+3  -3.1474933E-1  1.4842879E+5  8.3647775E+2  -9.1055977E+6
+MordeniteB # (Ca)
+Ca0.515Al1.03Si4.97O12:3.1H2O + 4.120H+ + 4.780H2O = 1.030Al+3 + 0.515Ca+2 + 4.970H4SiO4
+     log_k    -2.898
+     delta_h  -56.278    #kJ/mol        #09bla
+     -analytic -2.3577543E+3  -2.9682032E-1  1.4847577E+5  8.2993876E+2  -9.6241393E+6
+MordeniteJ
+Ca0.289Na0.362Al0.94Si5.06O12:3.468H2O + 3.760H+ + 4.772H2O = 0.940Al+3 + 0.289Ca+2 + 0.362Na+ + 5.060H4SiO4
+     log_k    -4.160
+     delta_h  -29.442    #kJ/mol        #92joh/tas
+     -analytic -2.3112502E+3  -2.9430315E-1  1.4403365E+5  8.1541676E+2  -9.418252E+6
+Muscovite # (ordered)
+KAl2(AlSi3)O10(OH)2 + 10H+ = 3Al+3 + 1K+ + 3H4SiO4
+     log_k    11.353
+     delta_h -253.923    #kJ/mol        #06bla/pia
+     -analytic -2.5862792E+3  -3.7607072E-1  1.5907562E+5  9.2024545E+2  -8.9668534E+6
+Natrolite
+Na2(Al2Si3)O10:2H2O + 8H+ = 2Al+3 + 2Na+ + 3H4SiO4
+     log_k    19.326
+     delta_h -215.463    #kJ/mol        #83joh/flo
+     -analytic -2.303612E+3  -3.1993458E-1  1.4352482E+5  8.1980235E+2  -8.1431211E+6
+Nepheline
+Na(AlSi)O4 + 4H+ = 1Al+3 + 1Na+ + 1H4SiO4
+     log_k    14.077
+     delta_h -144.506    #kJ/mol        #Internal calculation
+     -analytic -9.7409139E+2  -1.3955693E-1  6.2423687E+4  3.467383E+2  -3.3400695E+6
+Oligoclase # defined for elemental release
+Na0.8Ca0.2Si2.8Al1.2O8 + 8 H2O = 0.8 Na+ + 0.2 Ca+2 + 2.8 H4SiO4 + 1.2 Al(OH)4-
+
+Palygorskite # defined for elemental release
+Mg2Al2Si8O20(OH)2:8H2O + 10 H+ + 2 H2O = 2 Mg+2 + 2 Al+3 + 8 H4SiO4
+
+Paragonite
+NaAl2(AlSi3)O10(OH)2 + 10H+ = 3Al+3 + 1Na+ + 3H4SiO4
+     log_k    16.804
+     delta_h -294.623    #kJ/mol        #96rou/hov
+     -analytic -2.6452559E+3  -3.8247258E-1  1.64246E+5  9.4070011E+2  -9.1107641E+6
+Pargasite # Hornblende
+Na(Ca2Mg4Al)(Al2Si6)O22(OH)2 + 22H+ = 3Al+3 + 2Ca+2 + 4Mg+2 + 1Na+ + 6H4SiO4
+     log_k   104.557
+     delta_h -940.614    #kJ/mol        #Internal calculation
+     -analytic -5.7962939E+3  -8.2700886E-1  3.7555969E+5  2.0652064E+3  -1.9772394E+7
+Phlogopite
+KMg3(AlSi3)O10(OH)2 + 10H+ = 1Al+3 + 1K+ + 3Mg+2 + 3H4SiO4
+     log_k    41.098
+     delta_h -353.123    #kJ/mol        #92cir/nav
+     -analytic -2.7194067E+3  -3.8106546E-1  1.7318081E+5  9.69566E+2  -9.4102646E+6
+Prehnite
+Ca2Al2Si3O10(OH)2 + 10H+ = 2Al+3 + 2Ca+2 + 3H4SiO4
+     log_k    32.596
+     delta_h -339.617    #kJ/mol        #98cha/kru
+     -analytic -2.6255465E+3  -3.8041883E-1  1.6586587E+5  9.3642007E+2  -9.0549681E+6
+Pyrophyllite
+Al2Si4O10(OH)2 + 6H+ + 4H2O = 2Al+3 + 4H4SiO4
+     log_k    -0.418
+     delta_h -128.924    #kJ/mol        #95rob/hem
+     -analytic -2.3595061E+3  -3.237303E-1  1.4585394E+5  8.3524091E+2  -8.9193526E+6
+Pyrrhotite(Hx) # Pyrrhotite
+FeS + 1H+ = 1Fe+2 + 1HS-
+     log_k    -3.679
+     delta_h  -10.009    #kJ/mol        #05wal/pel
+     -analytic -1.1321823E+3  -1.8235764E-1  6.1304821E+4  4.1103628E+2  -3.5403537E+6
+Pyrrhotite(Mc) # Pyrrhotite
+FeS + 1H+ = 1Fe+2 + 1HS-
+     log_k    -3.679
+     delta_h  -10.009    #kJ/mol        #05wal/pel
+     -analytic -1.1321823E+3  -1.8235764E-1  6.1304821E+4  4.1103628E+2  -3.5403537E+6
+Rhyolite # a mixture of minerals, defined for elemental release...
+Na0.078K0.046Al0.26Si1.23O2.912 + 3.048 H2O = 0.136 H+ + 0.078 Na+ + 0.046 K+ + 0.26 Al(OH)4- + 1.23 H4SiO4
+
+Riebeckite
+Na2(Fe3Fe2)Si8O22(OH)2 + 14H+ + 8H2O = 3Fe+2 + 2Na+ + 8H4SiO4 + 2Fe+3
+     log_k     9.199
+     delta_h -197.377    #kJ/mol        #98hol/pow
+     -analytic -5.0079102E+3  -6.7170777E-1  3.0608951E+5  1.7785742E+3  -1.8686839E+7
+Saponite(Ca)
+Ca0.17Mg3Al0.34Si3.66O10(OH)2 + 7.360H+ + 2.640H2O = 0.340Al+3 + 0.170Ca+2 + 3Mg+2 + 3.660H4SiO4
+     log_k    29.355
+     delta_h -262.766    #kJ/mol        #15bla/vie
+     -analytic -2.5667428E+3  -3.4039957E-1  1.6475488E+5  9.099285E+2  -9.472597E+6
+Saponite(FeCa)
+Ca0.17Mg2FeAl0.34Si3.66O10(OH)2 + 7.360H+ + 2.640H2O = 0.340Al+3 + 0.170Ca+2 + 1Fe+2 + 2Mg+2 + 3.660H4SiO4
+     log_k    26.569
+     delta_h -250.636    #kJ/mol        #15bla/vie
+     -analytic -2.5356344E+3  -3.373844E-1  1.6236385E+5  8.9871835E+2  -9.386812E+6
+Saponite(FeK)
+K0.34Mg2FeAl0.34Si3.66O10(OH)2 + 7.360H+ + 2.640H2O = 0.340Al+3 + 1Fe+2 + 0.340K+ + 2Mg+2 + 3.660H4SiO4
+     log_k    25.398
+     delta_h -232.093    #kJ/mol        #15bla/vie
+     -analytic -2.515955E+3  -3.3384661E-1  1.6058454E+5  8.9209651E+2  -9.3470003E+6
+Saponite(FeMg)
+Mg0.17Mg2FeAl0.34Si3.66O10(OH)2 + 7.360H+ + 2.640H2O = 0.340Al+3 + 1Fe+2 + 2.170Mg+2 + 3.660H4SiO4
+     log_k    26.022
+     delta_h -251.806    #kJ/mol        #15bla/vie
+     -analytic -2.5507675E+3  -3.3914471E-1  1.6323608E+5  9.0384868E+2  -9.4321235E+6
+Saponite(FeNa)
+Na0.34Mg2FeAl0.34Si3.66O10(OH)2 + 7.360H+ + 2.640H2O = 0.340Al+3 + 1Fe+2 + 2Mg+2 + 0.340Na+ + 3.660H4SiO4
+     log_k    25.896
+     delta_h -240.711    #kJ/mol        #15bla/vie
+     -analytic -2.5368817E+3  -3.3606965E-1  1.6211086E+5  8.9919435E+2  -9.3999007E+6
+Saponite(K)
+K0.33Mg3Al0.33Si3.67O10(OH)2 + 7.320H+ + 2.680H2O = 0.330Al+3 + 0.330K+ + 3Mg+2 + 3.670H4SiO4
+     log_k    27.430
+     delta_h -239.483    #kJ/mol        #15bla/vie
+     -analytic -2.544416E+3  -3.3629993E-1  1.6263915E+5  9.0231366E+2  -9.4312976E+6
+Saponite(Mg)
+Mg0.17Mg3Al0.34Si3.66O10(OH)2 + 7.360H+ + 2.640H2O = 0.340Al+3 + 3.170Mg+2 + 3.660H4SiO4
+     log_k    28.810
+     delta_h -263.946    #kJ/mol        #15bla/vie
+     -analytic -2.5818719E+3  -3.4215988E-1  1.6562747E+5  9.1505763E+2  -9.5179085E+6
+Saponite(Na)
+Na0.33Mg3Al0.33Si3.67O10(OH)2 + 7.320H+ + 2.680H2O = 0.330Al+3 + 3Mg+2 + 0.330Na+ + 3.670H4SiO4
+     log_k    27.971
+     delta_h -248.219    #kJ/mol        #15bla/vie
+     -analytic -2.5647603E+3  -3.3846001E-1  1.6414122E+5  9.0921188E+2  -9.482682E+6
+Saponite(SapCa)
+(Na0.394K0.021Ca0.038)(Si3.569Al0.397)(Mg2.949Fe0.055)O10(OH)2 + 7.724H+ + 2.276H2O = 0.397Al+3 + 0.038Ca+2 + 0.034Fe+3 + 0.021K+ + 2.949Mg+2 + 0.394Na+ + 3.569H4SiO4 + 0.021Fe+2
+     log_k    31.473
+     delta_h -277.172    #kJ/mol        #13gai/bla
+     -analytic -2.5790231E+3  -3.508959E-1  1.6429225E+5  9.168404E+2  -9.2969386E+6
+Scolecite
+CaAl2Si3O10:3H2O + 8H+ = 2Al+3 + 1Ca+2 + 3H4SiO4 + 1H2O
+     log_k    16.647
+     delta_h -233.213    #kJ/mol        #83joh/flo
+     -analytic -2.3692738E+3  -3.4026162E-1  1.4623007E+5  8.4431312E+2  -8.2035956E+6
+Smectite # (MX80)
+Na0.409K0.024Ca0.009(Si3.738Al0.262)(Al1.598Mg0.214Fe0.208)O10(OH)2 + 7.048H+ + 2.952H2O = 1.860Al+3 + 0.009Ca+2 + 0.173Fe+3 + 0.024K+ + 0.214Mg+2 + 0.409Na+ + 3.738H4SiO4 + 0.035Fe+2
+     log_k     5.278
+     delta_h -175.308    #kJ/mol        #12gai/bla
+     -analytic -2.4267042E+3  -3.3712249E-1  1.5038583E+5  8.6021197E+2  -8.9284687E+6
+Smectite(MX80:3.989H2O)
+Na0.409K0.024Ca0.009(Si3.738Al0.262)(Al1.598Mg0.214Fe0.208)O10(OH)2:3.989H2O + 7.048H+ = 1.860Al+3 + 0.009Ca+2 + 0.173Fe+3 + 0.024K+ + 0.214Mg+2 + 0.409Na+ + 3.738H4SiO4 + 0.035Fe+2 + 1.037H2O
+     log_k     1.774
+     delta_h -148.524    #kJ/mol        #12gai/bla
+     -analytic -2.3838609E+3  -3.2232449E-1  1.4844358E+5  8.4261556E+2  -8.9910004E+6
+Smectite(MX80:5.189H2O)
+Na0.409K0.024Ca0.009(Si3.738Al0.262)(Al1.598Mg0.214Fe0.208)O10(OH)2:5.189H2O + 7.048H+ = 1.860Al+3 + 0.009Ca+2 + 0.173Fe+3 + 0.024K+ + 0.214Mg+2 + 0.409Na+ + 3.738H4SiO4 + 0.035Fe+2 + 2.237H2O
+     log_k     1.435
+     delta_h -140.430    #kJ/mol        #12gai/bla
+     -analytic -2.3706061E+3  -3.2008903E-1  1.4737914E+5  8.3812012E+2  -8.9524821E+6
+Spodumene # from core10.dat
+     LiAlSi2O6 + 4 H+ + 2 H2O = Al+3 + Li+ + 2 H4SiO4
+     log_k       6.9972
+     -delta_H   -89.1817
+     -analytic   -9.8111 2.1191e-3 9.6920e3 -3.0484 -7.8822e5
+     -Vm         58.37
+Staurolite
+Fe2Al9Si4O23(OH) + 31H+ = 9Al+3 + 2Fe+2 + 4H4SiO4 + 8H2O
+     log_k   216.340
+     delta_h -1956.484   #kJ/mol        #87woo/gar
+     -analytic -6.5297334E+3  -1.0061427E+0  4.5225123E+5  2.3281295E+3  -2.0588442E+7
+Stilbite
+NaCa2(Al5Si13)O36:16H2O + 20H+ = 5Al+3 + 2Ca+2 + 1Na+ + 13H4SiO4
+     log_k    23.044
+     delta_h -403.823    #kJ/mol        #01fri/neu
+     -analytic -7.4700792E+3  -1.0099722E+0  4.6170528E+5  2.6510812E+3  -2.7934606E+7
+Thomsonite # defined for elemental release
+Na0.5CaAl2.5Si2.5O10:3H2O + 10H+ = 2.5 Al+3 + 0.5 Na+ + Ca+2 + 2.5 H4SiO4 + 3 H2O
+
+Tourmaline # defined for elemental release
+NaFe1.5Mg1.5Al6B3Si6O27(OH)4 + 26 H2O + H+ = Na+ + 1.5 Fe+2 + 1.5 Mg+2 + 6 Al(OH)4- + 3 H3BO3 + 6 H4SiO4
+
+Tremolite
+(Ca2Mg5)Si8O22(OH)2 + 14H+ + 8H2O = 2Ca+2 + 5Mg+2 + 8H4SiO4
+     log_k    67.281
+     delta_h -502.247    #kJ/mol        #95rob/hem
+     -analytic -5.0977019E+3  -6.8545317E-1  3.2680746E+5  1.8129659E+3  -1.8919407E+7
+# Uraninite
+#        UO2 + 4 H+ = U+4 + 2 H2O
+#        log_k          -3.490
+#        delta_h        -18.630 kcal
+Wollastonite
+CaSiO3 + 2H+ + 1H2O = 1Ca+2 + 1H4SiO4
+     log_k    14.047
+     delta_h  -85.986    #kJ/mol        #78hel/del,92ajoh
+     -analytic -6.3184784E+2  -8.6944016E-2  4.1722732E+4  2.2563038E+2  -2.3494013E+6
+Zoisite
+Ca2Al3Si3O12(OH) + 13H+ = 3Al+3 + 2Ca+2 + 3H4SiO4 + 1H2O
+     log_k    43.848
+     delta_h -485.113    #kJ/mol        #01sme/fra
+     -analytic -3.1722373E+3  -4.6912132E-1  2.0150433E+5  1.1315082E+3  -1.0643978E+7
+
+
+RATE_PARAMETERS_PK
+#               Acid                    Neutral         Base
+#               log K   E       n(H+)   log K   E       log K   E       n(OH-)
+#               ================================================================
+Quartz          -30     0       0       -13.4   90.9    -30     0       0       # Table 4
+#
+SiO2(a)         -30     0       0       -12.31  76      -30     0       0       # Table 6
+Cristobalite    -30     0       0       -12.31  65      -30     0       0
+#
+Albite          -10.16  65      0.317   -12.56  65      -15.6   66.5    -0.471  # Table 1
+Oligoclase      -9.67   65      0.457   -11.84  69.8    -30     0       0       # Table 13
+Andesine        -8.88   53.5    0.541   -11.47  57.4    -30     0       0
+Labradorite     -7.87   42.1    0.626   -10.91  45.2    -30     0       0
+Bytownite       -5.85   29.3    1.018   -9.82   31.5    -30     0       0
+Anorthite       -3.5    16.6    1.411   -9.12   17.8    -30     0       0
+#
+K-feldspar      -10.06  51.7    0.5     -12.41  38      -21.2   94.1    -0.823  # Table 14
+#
+Nepheline       -2.73   62.9    1.13    -8.56   65.4    -10.76  37.8    -0.2    # Table 18
+Leucite         -6      132.2   0.7     -9.2    75.5    -10.66  56.6    -0.2
+#
+Forsterite      -6.85   67.2    0.47    -10.64  79      -30     0       0       # Table 23
+Fayalite        -4.8    94.4    0       -12.8   94.4    -30     0       0
+Almandine       -5.2    94.4    1       -10.7   103.8   -13.71  37.8    -0.35
+Grossular       -5.1    85      1       -10.7   103.8   -30     0       0
+Andradite       -5.2    94.4    1       -10.7   103.8   -30     0       0
+Kyanite         -10.17  -53.9   1.268   -17.44  53.9    -30     0       0
+Staurolite      -6.9    18.9    1       -12.2   56.6    -14.9   47.2    -0.3
+Epidote         -10.6   71.1    0.338   -11.99  70.7    -17.33  79.1    -0.556
+Zoisite         -7.5    66.1    0.5     -11.2   66.1    -30     0       0
+#
+Cordierite      -3.8    113.3   1       -11.2   28.3    -30     0       0       # Table 25
+Tourmaline      -6.5    75.5    1       -11.2   85      -30     0       0
+#
+augite          -6.82   78      0.7     -11.97  78      -30     0       0       # Table 26
+bronzite        -8.3    47.2    0.65    -11.7   66.1    -30     0       0
+diopside        -6.36   96.1    0.71    -11.11  40.6    -30     0       0
+enstatite       -9.02   80      0.6     -12.72  80      -30     0       0
+jadeite         -6      132.2   0.7     -9.5    94.4    -30     0       0
+spodumene       -4.6    94.4    0.7     -9.3    66.1    -30     0       0
+wollastonite    -5.37   54.7    0.4     -8.88   54.7    -30     0       0
+#
+anthophyllite   -11.94  51      0.44    -14.24  51      -30     0       0       # Table 27
+glaucophane     -5.6    85      0.7     -10.1   94.4    -30     0       0
+hornblende      -7      75.5    0.6     -10.3   94.4    -30     0       0
+riebeckite      -7.7    56.6    0.7     -12.2   47.2    -30     0       0
+tremolite       -8.4    18.9    0.7     -10.6   94.4    -30     0       0
+#
+biotite         -9.84   22      0.525   -12.55  22      -30     0       0       # Table 28
+glauconite      -4.8    85      0.7     -9.1    85      -30     0       0
+muscovite       -11.85  22      0.37    -13.55  22      -14.55  22      -0.22
+muscovite       -30     0       0       -13     22      -30     0       0
+paragonite      -30     0       0       -13     22      -30     0       0
+phlogopite      -30     0       0       -12.4   29      -30     0       0
+pyrophyllite    -30     0       0       -12.4   29      -30     0       0
+#
+kaolinite       -11.31  65.9    0.777   -13.18  22.2    -17.05  17.9    -0.472  # Table 29
+montmorillonite -12.71  48      0.22    -14.41  48      -14.41  48      -0.13   # Montmorillonite, K0.318(Si3.975Al0.025)(Al1.509Fe0.205Mg0.283)(OH)2. 
+smectite        -10.98  23.6    0.34    -12.78  35      -16.52  58.9    -0.4    # Smectite, K0.04Ca0.5(Al2.8Fe0.53Mg0.7)(Si7.65Al0.35)O20(OH)4. 
+#
+lizardite       -5.7    75.5    0.8     -12.4   56.6    -30     0       0       # Table 30
+chrysotile      -30     0       0       -12     73.5    -13.58  73.5    -0.23
+chlorite(14A)   -11.11  88      0.5     -12.52  88      -30     0       0
+talc            -30     0       0       -12     42      -30     0       0
+prehnite        -10.66  80.5    0.256   -13.16  93.4    -14.86  93.4    -0.2
+#
+goethite        -30     0       0       -7.94   86.5    -30     0       0       # Table 31
+hematite        -9.39   66.2    1       -14.6   66.2    -30     0       0
+magnetite       -8.59   18.6    0.279   -10.78  18.6    -30     0       0
+ilmenite        -8.35   37.9    0.421   -11.16  37.9    -30     0       0
+uraninite       -30     0       0       -7.98   32      -30     0       0
+#
+brucite         -4.73   59      0.5     -8.24   42      -30     0       0       # Table 32
+gibbsite        -7.65   47.5    0.992   -11.5   61.2    -16.65  80.1    -0.784
+diaspore        -30     0       0       -13.33  47.5    -23.6   47.5    -1.503
+#
+anglesite       -5.58   31.3    0.298   -6.5    31.3    -30     0       0       # Table 34
+anhydrite       -30     0       0       -3.19   14.3    -30     0       0
+gypsum          -30     0       0       -2.79   0       -30     0       0
+barite          -6.9    30.8    0.22    -7.9    30.8    -30     0       0
+celestite       -5.66   23.8    0.109   -30     0       -30     0       0
+#
+hydroxyapatite  -4.29   250     0.171   -6      250     -30     0       0       # Table 36
+fluorapatite    -3.73   250     0.613   -8      250     -30     0       0
+#
+halite          -30     0       0       -0.21   7.4     -30     0       0       # Table 37
+fluorite        -7.14   73      1       -13.79  73      -30     0       0
+#
+#               Acid                    Neutral         P_CO2
+#               log K   E       n(H+)   log K   E       log K   E       n(P_CO2)        Table
+#               ================================================================================
+calcite         -0.3    14.4    1       -5.81   23.5    -3.48   35.4    1               33      # specify Table number for P_CO2^n(P_CO2)
+dawsonite       -30     0       0       -7      62.8    -30     0       0               33
+dolomite(d)     -3.19   36.1    0.5     -7.53   52.2    -5.11   34.8    0.5             33
+dolomite        -3.76   56.7    0.5     -8.6    95.3    -5.37   45.7    0.5             33
+magnesite       -6.38   14.4    1       -9.34   23.5    -5.22   62.8    1               33
+#
+#               Acid and Fe+3                           Neutral and O2                  Base
+#               log K   E       n(H+)   n(Fe+3) log K   E       n(O2)   log K   E       n(OH-)  Table
+#               =========================================================================================
+pyrite          -7.52   56.9    -0.5    0.5     -4.55   56.9    0.5     -30     0       0       35      # specify Table number for Fe+3 and O2
+pyrrhotite(Mc)  -8.04   50.8    -0.597  0.355   -30     0       0       -30     0       0       35
+pyrrhotite(Hx)  -6.79   63      -0.09   0.356   -30     0       0       -30     0       0       35
+As2S3(a)        -30     0       0       0       -9.83   8.7     0.18    -17.39  8.7     -1.208  35
+
+RATE_PARAMETERS_SVD
+#               Table 4: E's                                    Table 3: H+-reaction                            H2O-reaction                                            CO2-reaction    Organic_acids           OH--reaction                                                            Table 5
+#               H+      H2O     CO2     Organic acids   OH-     pkH     nH      yAl     CAl     xBC     CBC     pkH2O   yAl     CAl     xBC     CBC     zSi     CSi     pkCO2   nCO2    pkOrg   nOrg    COrg    pkOH-   wOH-    yAl     CAl     xBC     CBC     zSi     CSi     #       Num     Mineral Formula
+#               =================================================================================================================================================================================================================================================================================================
+Albite          3350    2500    1680    1200            3100    14.6    0.5     0.4     0.4     0.4     0.5     16.8    0.15    4       0.15    200     3       900     16.05   0.6     14.7    0.5     5       15.4    0.3     0.1     12      0.5     5       3       900     #       1.6     Albite  NaAlSi3O8
+Quartz          3890    0       2200    2000            3320    18.4    0.3     0.3     5       0       500     17.8    0       5       0       5000    4       900     18      0.5     16.3    0.5     5       14.1    0.3     0.4     200     0       5000    1       900     #       8.3     Quartz  SiO2
+
+
+RATE_PARAMETERS_HERMANSKA
+#               Acid mechanism                          Neutral mechanism       Basic mechanism
+#               logk25  Aa              Eaa     n(H+)   logk25  Ab              Eab     logk25  Ac              Eac     n(OH)   #       Formula
+#               ================================================================================================================================
+# Amphiboles
+Anthophyllite   -12.4   5.70E-04        52      0.4     -13.7   5.00E-06        48      0       0               0       0
+Ferroactinolite -11.3   3.00E-03        50      0.2     -13.1   2.00E-05        48      0       0               0       0
+Riebeckite      -11.3   3.00E-03        50      0.2     -13.1   2.00E-05        48      0       0               0       0
+Tremolite       -11.3   3.00E-03        50      0.2     -13.1   2.00E-05        48      0       0               0       0
+Glaucophane     -6.1    2.20E+02        50      0.7     0       0               0       -12.8   1.00E-04        48      -0.1    #       Na0.14K0.09Ca2Fe1.78Mg2Al2Si7O22(OH)2
+Hornblende      -10.7   5.00E-03        50      0.2     0       0               0       -13.4   2.10E-05        48      -0.1    #       Ca2Mg4Al0.75Fe0.25(Si7AlO22)(OH)2
+# Feldspars
+Albite          -10.32  0.7             58      0.3     -11.19  0.21            60      -13.58  1.50E-05        50      -0.3
+Andesine        -7.99   147             58      0.7     -11.23  0.19            60      -13.58  1.50E-05        50      -0.3
+Anorthite       -5.17   9.80E+04        58      1.2     -11.34  0.15            60      -13.58  1.50E-05        50      -0.3
+Bytownite       -5.88   1.90E+04        58      1.1     -11.28  0.17            60      -13.58  1.50E-05        50      -0.3
+K-feldspar      -10.36  5.00E-02        51.7    0.5     -12.48  1.10E-02        60      -20.78  1.20E-10        62      -0.8    #       or Microcline
+Labradorite     -6.39   5.90E+03        58      1       -11.28  0.17            60      -13.58  1.50E-05        50      -0.3
+Oligoclase      -9.33   6.8             58      0.4     -11.21  0.2             60      -13.58  1.50E-05        50      -0.3
+# Glass
+Rhyolite        -9.1    1.60E-03        36      0.5     0       0               0       -16.27  7.00E-08        52      -0.6
+# Mica                                                                                                                          #       Also valid for
+Annite          -9.42   5.90E-07        18.2    0.5     -12.2   5.00E-09        22      -13.9   4.00E-10        25.5    -0.2    #       Biotite, Phlogopite
+Muscovite       -11.1   1.26E-04        41.3    0.4     -12.1   6.31E-06        39      -14.5   3.16E-05        57      -0.2
+# Olivines
+Fayalite        -6.26   1.20E+06        70.4    0.4     0       0               0       -7.39   1.91E+03        60.9    0.2
+Forsterite      -7.16   1.48E+05        70.4    0.4     0       0               0       -8.33   2.20E+02        60.9    0.2
+Larnite         -3.61   5.25E+08        70.4    0.4     0       0               0       -4.75   8.25E+05        60.9    0.2
+# Pyroxenes
+Augite          -8.2    1.52E+06        81.8    0.7     -12.8   350             83      0       0               0       0
+Bronzite        -9.8    9.50E-04        38.5    0.6     -11.7   7.60E-01        66.1    0       0               0       0
+Diopside        -9.8    8.55E-05        32.7    0.3     -11.01  4.30E-05        43.9    0       0               0       0
+Enstatite       -8.3    0.574           46.1    0.5     -11.9   6.30E+03        89.5    0       0               0       0
+# SiO2  polymorphs
+Quartz          -11.4   4.03E-04        45.6    0.3     0       0               0       -15     0.105           80      -0.4    #       Cristobalite
+SiO2(a)         -10.6   4.56E-04        41.6    0.3     0       0               0       -14.2   3.53E-02        73      -0.4
+
+# 2023, Table 1                                                                                                                         Also valid for
+Almandine       -5.21   2.00E+05        60      1       -11.2   2.31E-04        43.2    -14.6   6.00E-08        42.3    -0.4    #       Grossular
+Analcime        -3.3    5.00E+07        63      1       -11.3   1.00E-01        58.5    -14.3   7.50E-05        58      -0.4    #       Nepheline
+Andalusite      -10.57  3.90E-01        60      0.15    -12.61  8.00E-03        43.2    -22.82  8.80E-15        42.3    -1.2
+Andradite       -5.1    2.60E+05        60      1       -11.1   3.20E-04        43.2    0       0               0       0
+Antigorite      -10.3   2.80E-06        27      0.25    -12.4   2.00E-08        27      0       0               0       0       #       Chrysotile, Lizardite
+Chabazite       -6.56   2.21E-01        33.7    0.82    -11.55  1.56E-04        44.2    -12.05  4.94E-05        44.2    -0.2    #       Laumontite, Leonhardite
+Clinochlore     -9.08   1.50E-04        30      0.74    -13     4.70E-11        15      -14.3   2.00E-12        15      -0.2    #       Chamosite, Daphnite
+Clinoptilolite  -7.51   2.48E-02        33.7    0.82    -12.6   1.39E-05        44.2    -13.2   3.50E-06        44.2    -0.2    #       Heulandite, Mordenite, Stilbite
+Epidote         -10.47  1.09            60      0.3     -11.9   5.13E-05        43.2    -16.3   1.40E-09        42.3    -0.4    #       Zoisite
+Glauconite      -11.68  9.55E-07        32.3    0.37    -13.53  1.10E-07        37.5    0       0               0       0
+Illite          -11.9   7.30E-04        50      0.55    -14.68  3.84E-03        70      -20.19  6.00E-08        74      -0.6
+Jadeite         -6.68   25              46.1    0.5     -10.26  2.70E+05        89.5    0       0               0       0
+Kaolinite       -12.3   2.85            73      0.45    -14.1   4.15E-03        67      -21.3   2.40E-11        61      -0.76
+Kyanite         -11.1   1.15E-01        60      0.15    -13.5   1.00E-03        43.2    -21.6   1.50E-13        50      -1
+Mesolite        -5.61   1.97E+00        33.7    0.82    -10.7   1.11E-03        44.2    -11     5.54E-04        44.2    -0.2    #       Natrolite, Scolecite, Thomsonite
+Montmorillonite -11.7   1.66E-03        50.8    0.55    -14.3   9.00E-10        30      -17.2   1.50E-09        48      -0.3    #       Saponite, Smectite
+Paragonite      -11.9   7.30E-04        50      0.55    -14.68  3.84E-03        70      -20.19  6.00E-08        74      -0.6
+Prehnite        -10.4   1.30E+03        77      0.35    -14     1               80      -12.8   15              80      -0.075
+Pyrophyllite    -8.6    1.60E+04        73      0.7     -12.6   1.50E-01        67      -18.4   2.00E-08        61      -0.7
+Sepiolite       -11     5.89E-03        50.2    0.25    -13.2   8.00E-07        40.7    0       0               0       0       #       Palygorskite
+Spodumene       -5.38   4.90E+02        46.1    0.5     -8.95   5.40E+06        89.5    0       0               0       0
+Talc            -11.1   4.42E-03        50.2    0.36    -12.9   1.56E-06        40.7    0       0               0       0
+Wollastonite    -6.97   700             56      0.4     0       0               0       -7.81   200             52      0.15
+#
+# Example RATES definitions for Albite
+#
+RATES
+Albite_PK # Palandri and Kharaka, 2004
+5  REM PARMS: 1 affinity, 2 m^2/mol, 3 roughness, 4 exponent
+10 if parm(1) = 1 then affinity = 1 else affinity = 1 - SR("Albite") : if affinity < parm(1) then SAVE 0 : END
+20 rate = RATE_PK("Albite")
+30 IF M > 0 THEN area = M * parm(2) * parm(3) * (M/M0)^parm(4) ELSE area = 0
+40 SAVE area * rate * affinity * TIME
+-end 
+
+Albite_Svd # Sverdrup, 2019
+5  REM PARMS: 1 affinity, 2 m^2/mol, 3 roughness, 4 exponent
+10 if parm(1) = 1 then affinity = 1 else affinity = 1 - SR("Albite") : if affinity < parm(1) then SAVE 0 : END
+20 rate = RATE_SVD("Albite")
+30 IF M > 0 THEN area = M * parm(2) * parm(3) * (M/M0)^parm(4) ELSE area = 0
+40 SAVE area * rate * affinity * TIME
+-end 
+
+Albite_Hermanska # 
+5  REM PARMS: 1 affinity, 2 m^2/mol, 3 roughness, 4 exponent
+10 if parm(1) = 1 then affinity = 1 else affinity = 1 - SR("Albite") : if affinity < parm(1) then SAVE 0 : END
+20 rate = RATE_HERMANSKA("Albite")
+30 IF M > 0 THEN area = M * parm(2) * parm(3) * (M/M0)^parm(4) ELSE area = 0
+40 SAVE area * rate * affinity * TIME
+-end 
+#
+# Example RATES definitions for Quartz
+#
+RATES
+Quartz_PK # Palandri and Kharaka, 2004
+5  REM PARMS: 1 affinity, 2 m^2/mol, 3 roughness, 4 exponent
+10 if parm(1) = 1 then affinity = 1 else affinity = 1 - SR("Quartz") : if affinity < parm(1) then SAVE 0 : END
+20 rate = RATE_PK("Quartz")
+30 IF M > 0 THEN area = M * parm(2) * parm(3) * (M/M0)^parm(4) ELSE area = 0
+40 SAVE area * rate * affinity * TIME
+-end 
+
+Quartz_Svd # Sverdrup, 2019
+5  REM PARMS: 1 affinity, 2 m^2/mol, 3 roughness, 4 exponent
+10 if parm(1) = 1 then affinity = 1 else affinity = 1 - SR("Quartz") : if affinity < parm(1) then SAVE 0 : END
+20 rate = RATE_SVD("Quartz")
+30 IF M > 0 THEN area = M * parm(2) * parm(3) * (M/M0)^parm(4) ELSE area = 0
+40 SAVE area * rate * affinity * TIME
+-end 
+
+Quartz_Hermanska # 
+5  REM PARMS: 1 affinity, 2 m^2/mol, 3 roughness, 4 exponent
+10 if parm(1) = 1 then affinity = 1 else affinity = 1 - SR("Quartz") : if affinity < parm(1) then SAVE 0 : END
+20 rate = RATE_HERMANSKA("Quartz")
+30 IF M > 0 THEN area = M * parm(2) * parm(3) * (M/M0)^parm(4) ELSE area = 0
+40 SAVE area * rate * affinity * TIME
+-end 
+
+Quartz_Rimstidt_Barnes
+#1 rem Specific rate k = 10^-13.7 mol/m2/s (25 C), Ea = 90 kJ/mol, Rimstidt and Barnes, 1980, GCA 44, 1683
+5  REM PARMS: 1 affinity, 2 m^2/mol, 3 roughness, 4 exponent
+10 if parm(1) = 1 then affinity = 1 else affinity = 1 - SR("Quartz") : if affinity < parm(1) then SAVE 0 : END
+20 rate = 10^-(13.7 + 4700 * (1 / 298 - 1 / TK)) * (1 + 1500*tot("Na")) # salt correction, Dove and Rimstidt, MSA Rev. 29, 259
+30 IF M > 0 THEN area = M * parm(2) * parm(3) * (M/M0)^parm(4) ELSE area = 0
+40 SAVE area * rate * affinity * TIME
+-end
+
+END
+# =============================================================================================
+#(a) means amorphous. (d) means disordered, or less crystalline. 
+#(14A) refers to 14 angstrom spacing of clay planes. FeS(ppt), 
+#precipitated, indicates an initial precipitate that is less crystalline. 
+#Zn(OH)2(e) indicates a specific crystal form, epsilon.
+# ============================================================================================= 
+# For the reaction aA + bB = cC + dD,
+#   with delta_v = c*Vm(C) + d*Vm(D) - a*Vm(A) - b*Vm(B),
+# PHREEQC adds the pressure term to log_k: -= delta_v * (P - 1) / (2.3RT).
+#   Vm(A) is volume of A, cm3/mol, P is pressure, atm, R is the gas constant, T is Kelvin.
+# Gas-pressures and fugacity coefficients are calculated with Peng-Robinson's EOS.
+#   Binary interaction coefficients from Soreide and Whitson, 1992, FPE 77, 217 are
+#    hard-coded in calc_PR():
+#    kij    CH4    CO2    H2S    N2
+#    H2O    0.49   0.19   0.19   0.49
+# =============================================================================================
+# The molar volumes of solids are entered with
+#			 -Vm vm cm3/mol
+#    vm is the molar volume, cm3/mol (default), but dm3/mol and m3/mol are permitted.
+# Data for minerals' vm (= MW (g/mol) / rho (g/cm3)) are defined using rho from
+#   Deer, Howie and Zussman, The rock-forming minerals, Longman.
+#			   --------------------
+# Temperature- and pressure-dependent volumina of aqueous species are calculated with a Redlich-
+#   type equation (cf. Redlich and Meyer, Chem. Rev. 64, 221), from parameters entered with
+#			-Vm a1 a2 a3 a4 W a0 i1 i2 i3 i4
+# The volume (cm3/mol) is
+#    Vm(T, pb, I) = 41.84 * (a1 * 0.1 + a2 * 100 / (2600 + pb)  + a3 / (T - 228) +
+#			    a4 * 1e4 / (2600 + pb) / (T - 228) - W * QBrn)
+#		   + z^2 / 2 * Av * f(I^0.5)
+#		   + (i1 + i2 / (T - 228) + i3 * (T - 228)) * I^i4
+#   Volumina at I = 0 are obtained using supcrt92 formulas (Johnson et al., 1992, CG 18, 899).
+#   41.84 transforms cal/bar/mol into cm3/mol.
+#   pb is pressure in bar.
+#   W * QBrn is the energy of solvation, calculated from W and the pressure dependence of the Born equation,
+#	W is fitted on measured solution densities.
+#   z is charge of the solute species.
+#   Av is the Debye-H�ckel limiting slope (DH_AV in PHREEQC basic).
+#   a0 is the ion-size parameter in the extended Debye-H�ckel equation:
+#	f(I^0.5) = I^0.5 / (1 + a0 * DH_B * I^0.5),
+#	a0 = -gamma	  x for cations, = 0 for anions.
+# For details, consult ref. 1.
+# =============================================================================================
+# The viscosity is calculated with a (modified) Jones-Dole equation:
+#    viscos / viscos_0 = 1 + A Sum(0.5 z_i m_i) + fan (B_i m_i + D_i m_i n_i)
+# Parameters are for calculating the B and D terms:
+#    -viscosity 9.35e-2 -8.31e-2 2.487e-2 4.49e-4 2.01e-2 1.570    0
+#    #	   b0	  b1	  b2	 d1	  d2	 d3	tan
+#    z_i is absolute charge number, m_i is molality of i
+#    B_i = b0 + b1 exp(-b2 * tc)
+#    fan = (2 - tan V_i / V_Cl-), corrects for the volume of anions
+#    D_i = d1 + exp(-d2 tc)
+#    n_i = ((1 + fI)^d3 + ((z_i^2 + z_i) / 2 � m_i)d^3 / (2 + fI), fI is an ionic strength term.
+# For details, consult ref. 4.
+#
+# ref. 1: Appelo, Parkhurst and Post, 2014. Geochim. Cosmochim. Acta 125, 49�67.
+# ref. 2: Procedures from ref. 1 using data compiled by Lalibert�, 2009, J. Chem. Eng. Data 54, 1725.
+# ref. 3: Appelo, 2017, Cem. Concr. Res. 101, 102-113.
+# ref. 4: Appelo and Parkhurst in prep., for details see subroutine viscosity in transport.cpp
+#
+# =============================================================================================
+# It remains the responsibility of the user to check the calculated results, for example with
+#   measured solubilities as a function of (P, T).
diff --git a/pitzer.dat b/pitzer.dat
index 56a4c755..fa4ef2e8 100644
--- a/pitzer.dat
+++ b/pitzer.dat
@@ -946,29 +946,28 @@ SURFACE_SPECIES
 	Hfo_wOH + H4SiO4 = Hfo_wH2SiO4- + H+ + H2O  ; log_K  -3.22 
 	Hfo_wOH + H4SiO4 = Hfo_wHSiO4-2 + 2H+ + H2O ; log_K -11.69
 
-END
-MEAN GAM
-CaCl2
-CaSO4
-CaCO3
-Ca(OH)2
-MgCl2
-MgSO4
-MgCO3
-Mg(OH)2
-NaCl
-Na2SO4
-NaHCO3
-Na2CO3
-NaOH
-KCl
-K2SO4
-KHCO3
-K2CO3
-KOH
-HCl
-H2SO4
-HBr
+MEAN_GAMMAS
+CaCl2    Ca+2  1  Cl-    2
+CaSO4    Ca+2  1  SO4-2  1
+CaCO3    Ca+2  1  CO3-2  1
+Ca(OH)2  Ca+2  1  OH-    2
+MgCl2    Mg+2  1  Cl-    2
+MgSO4    Mg+2  1  SO4-2  1
+MgCO3    Mg+2  1  CO3-2  1
+Mg(OH)2  Mg+2  1  OH-    2
+NaCl     Na+   1  Cl-    1
+Na2SO4   Na+   2  SO4-2  1
+NaHCO3   Na+   1  HCO3-  1
+Na2CO3   Na+   2  CO3-2  1
+NaOH     Na+   1  OH-    1
+KCl      K+    1  Cl-    1
+K2SO4    K+    2  SO4-2  1
+HCO3     K+    1  HCO3-  1
+K2CO3    K+    2  CO3-2  1
+KOH      K+    1  OH-    1
+HCl      H+    1  Cl-    1
+H2SO4    H+    2  SO4-2  1
+HBr      H+    1  Br-    1
 
 END
 

From 54237d62fcb0201e2c57889da9d284c6e3405431 Mon Sep 17 00:00:00 2001
From: David Parkhurst <dlparkhurst@gmail.com>
Date: Tue, 7 May 2024 07:52:03 -0600
Subject: [PATCH 151/384] removed CALCULATE_VALUES description

---
 RELEASE.TXT | 9 ---------
 1 file changed, 9 deletions(-)

diff --git a/RELEASE.TXT b/RELEASE.TXT
index b9310639..d7870b7e 100644
--- a/RELEASE.TXT
+++ b/RELEASE.TXT
@@ -180,15 +180,6 @@ Anthophyllite   -12.4    5.70E-04  52       0.4      -13.7    5.00E-06  48
   	-----------------
 	March 25, 2024
   	-----------------
-	DATABASES phreeqc.dat and Amm.dat: Three CALCULATE_VALUES definitions for 
-	calculating the kinetic dissolution of silicate minerals have been defined 
-	that can be invoked by copying a line of numbers from tables in Palandri 
-	and Kharaka (2004), Sverdrup et al. (2019), or Hermansk� et al. (2022, 
-	2023). The CALCULATE_VALUES definitions are included in the databases and 
-	can be used in RATES definitions. Rate definitions Albite_PK, Albite_Svd, 
-	and Albite_Hermanska in the databases use the CALCULATE_VALUES definitions. 
-	More details are available at https://hydrochemistry.eu/ph3/release.html.
-
 	DATABASES phreeqc.dat, Amm.dat, and pitzer.dat: The calculation of the 
 	specific conductance can now be done with a Debye-H�ckel-Onsager equation 
 	that has both the electrophoretic and the relaxation term. (The standard 

From 0d58080e75184dc9c9020204ae6a2c300d0c7f02 Mon Sep 17 00:00:00 2001
From: "Charlton, Scott R" <charlton@usgs.gov>
Date: Tue, 7 May 2024 13:18:27 -0600
Subject: [PATCH 152/384] fixed case of Kinec.v2.dat

---
 CMakeLists.txt | 2 +-
 Makefile.am    | 2 +-
 2 files changed, 2 insertions(+), 2 deletions(-)

diff --git a/CMakeLists.txt b/CMakeLists.txt
index f9556b98..680d81f1 100644
--- a/CMakeLists.txt
+++ b/CMakeLists.txt
@@ -5,7 +5,7 @@ set(phreeqc_DATABASE
   frezchem.dat
   iso.dat
   llnl.dat
-  kinec.v2.dat
+  Kinec.v2.dat
   minteq.dat
   minteq.v4.dat
   phreeqc.dat
diff --git a/Makefile.am b/Makefile.am
index 571bde55..b16ff718 100644
--- a/Makefile.am
+++ b/Makefile.am
@@ -12,7 +12,7 @@ DATABASE=\
 	core10.dat\
 	frezchem.dat\
 	iso.dat\
-	kinec.v2.dat\
+	Kinec.v2.dat\
 	llnl.dat\
 	minteq.dat\
 	minteq.v4.dat\

From 4a24a89572cca75b5919dabde3ac798c175bf899 Mon Sep 17 00:00:00 2001
From: Darth Vader <darth@empire.com>
Date: Tue, 7 May 2024 22:41:18 +0000
Subject: [PATCH 153/384] Squashed 'phreeqcpp/' changes from 0243c90..60ccbf8

60ccbf8 Removed CALCULATE_VALUES, added MEAN_GAMMAS, made phreeqc_rates.dat, updated CMakeLists, ran all examples, added test case ss_kinetics
baa0eee Added a little error checking to tokrate_pk
50d999b Tony added table numbers, kinetic_rates_plus has complete tables.
bf054e3 Finished up mean_gammas keyword and test case. Tony has some new changes I need to add.
8c561f0 Implemented rate parameters PK, SVD, Hermanska
5998b71 Added Basic function RATE_PK and RATE_SVERDRUP
c881283 added put$ and get$ Basic functions. Added test cases get_put_ to test get$ and put$. Added kinetic_rates_carbfix to use new database kinec.v2.dat. Fixed pad$ to use strexpr.

git-subtree-dir: phreeqcpp
git-subtree-split: 60ccbf83563b6f60011e37200b0357361e9e6379
---
 PBasic.cpp                   | 558 ++++++++++++++++++++++++++++++++++-
 PBasic.h                     |   7 +
 Phreeqc.cpp                  |   7 +
 Phreeqc.h                    |  16 +-
 PhreeqcKeywords/Keywords.cpp |   8 +
 PhreeqcKeywords/Keywords.h   |   4 +
 read.cpp                     | 323 ++++++++++++++++++++
 structures.cpp               |   1 +
 8 files changed, 921 insertions(+), 3 deletions(-)

diff --git a/PBasic.cpp b/PBasic.cpp
index 058b63ed..62d11851 100644
--- a/PBasic.cpp
+++ b/PBasic.cpp
@@ -1346,6 +1346,9 @@ listtokens(FILE * f, tokenrec * l_buf)
 		case tokget:
 			output_msg("GET");
 			break;
+		case tokget_:
+			output_msg("GET$");
+			break;
 		case tokget_por:
 			output_msg("GET_POR");
 			break;
@@ -1452,6 +1455,18 @@ listtokens(FILE * f, tokenrec * l_buf)
 		case tokparm:
 			output_msg("PARM");
 			break;
+		case tokrate_pk:
+			output_msg("RATE_PK");
+			break;
+		case tokrate_svd:
+			output_msg("RATE_SVD");
+			break;
+		case tokrate_hermanska:
+			output_msg("RATE_HERMANSKA");
+			break;
+		case tokmeang:
+			output_msg("MEANG");
+			break;
 		case tokpercent_error:
 			output_msg("PERCENT_ERROR");
 			break;
@@ -1488,6 +1503,9 @@ listtokens(FILE * f, tokenrec * l_buf)
 		case tokput:
 			output_msg("PUT");
 			break;
+		case tokput_:
+			output_msg("PUT$");
+			break;
 		case tokqbrn:
 			output_msg("QBrn"); // Q_Born, d(eps_r)/d(P)/(eps_r^2)
 			break;
@@ -2660,6 +2678,51 @@ factor(struct LOC_exec * LINK)
 	}
 	break;
 
+	case tokget_:
+	{
+		std::ostringstream oss;
+		require(toklp, LINK);
+
+		/* get first subscript */
+		if (LINK->t != NULL && LINK->t->kind != tokrp)
+		{
+			i = intexpr(LINK);
+			oss << i << ",";
+		}
+
+		/* get other subscripts */
+		for (;;)
+		{
+			if (LINK->t != NULL && LINK->t->kind == tokcomma)
+			{
+				LINK->t = LINK->t->next;
+				j = intexpr(LINK);
+				oss << j << ",";
+			}
+			else
+			{
+				/* get right parentheses */
+				require(tokrp, LINK);
+				break;
+			}
+		}
+		if (parse_all)
+		{
+			n.UU.val = 1;
+		}
+		else
+		{
+			n.stringval = true;
+			n.UU.sval = (char*)PhreeqcPtr->PHRQ_calloc(256, sizeof(char));
+			if (n.UU.sval == NULL)
+				PhreeqcPtr->malloc_error();
+			std::map<std::string, std::string>::iterator it = PhreeqcPtr->save_strings.find(oss.str());
+			n.UU.sval = (it == PhreeqcPtr->save_strings.end()) ? strcpy(n.UU.sval, "unknown") :
+				strcpy(n.UU.sval, it->second.c_str());
+		}
+		break;
+	}
+
 	case tokget:
 	{
 		std::ostringstream oss;
@@ -2699,7 +2762,6 @@ factor(struct LOC_exec * LINK)
 		}
 		break;
 	}
-
 	case tokget_por:
 	{
 		i = intfactor(LINK);
@@ -3151,7 +3213,7 @@ factor(struct LOC_exec * LINK)
 	{
 		n.stringval = true;
 		require(toklp, LINK);
-		string1 = stringfactor(STR1, LINK);
+		string1 = strexpr(LINK);
 		require(tokcomma, LINK);
 		i = intexpr(LINK);
 		require(tokrp, LINK);
@@ -3177,6 +3239,456 @@ factor(struct LOC_exec * LINK)
 	}
 	break;
 
+	case tokrate_pk:
+	{
+		require(toklp, LINK);
+		char* min_name = strexpr(LINK);
+		require(tokrp, LINK);
+		if (parse_all) {
+			n.UU.val = 1;
+			break;
+		}
+		std::string min_string = min_name;
+		Utilities::str_tolower(min_string);
+		std::map<std::string, std::vector<double> >::const_iterator it = PhreeqcPtr->rate_parameters_pk.find(min_string);
+		if (it == PhreeqcPtr->rate_parameters_pk.end())
+		{
+			std::ostringstream oss;
+			oss << "PK rate parameters not found for " << min_name << "\n";
+			snerr(oss.str().c_str());
+		}
+		//if (it->second.size() != 8)
+		//{
+		//	std::ostringstream oss;
+		//	oss << "RATE_PK requires 8 rate parameters, " << it->second.size() << " were found for " << min_name << "\n";
+		//	snerr(oss.str().c_str());
+		//}
+		// temperature factor, gas constant
+		double dif_temp = 1.0 / PhreeqcPtr->tk_x - 1.0 / 298.15;
+		double dT_R = dif_temp / (2.303 * 8.314e-3);
+		int Table = 0;
+		double rate_H = 0.0, rate_H2O = 0.0, rate_OH = 0.0;
+		double lgk_H = -30.0, lgk_H2O = -30.0, lgk_OH = -30.0;
+		if (it->second.size() > 8)
+			Table = (int) it->second.back();
+
+		switch (Table)
+		{
+		case 0:
+			if (it->second.size() != 8)
+			{
+				std::ostringstream oss;
+				oss << "Expected 8 rate parameters, " << it->second.size() << " were found for " << min_name << "\n";
+				snerr(oss.str().c_str());
+			}
+			break;
+		case 33:
+			if (it->second.size() != 9)
+			{
+				std::ostringstream oss;
+				oss << "Expected 8 rate parameters for table 33 mineral. " << it->second.size() - 1 << " were found for " << min_name << ".\n";
+				snerr(oss.str().c_str());
+			}
+			break;
+		case 35:
+			if (it->second.size() != 11)
+			{
+				std::ostringstream oss;
+				oss << "Expected 10 rate parameters for table 35 mineral. " << it->second.size() - 1 << " were found for " << min_name << ".\n";
+				snerr(oss.str().c_str());
+			}
+			break;
+		default:
+		{
+			std::ostringstream oss;
+			oss << "Unknown table value " << Table << " for " << min_name << ".";
+			snerr(oss.str().c_str());
+		}
+		break;
+		}
+		switch (Table)
+		{
+		case 0:
+			// rate by H+
+			if ((lgk_H = it->second[0]) > -30)
+			{
+				double e_H = it->second[1];
+				double nH = it->second[2];
+				rate_H = pow(10.0, lgk_H - e_H * dT_R) * pow(PhreeqcPtr->activity("H+"), nH);
+			}
+			// rate by hydrolysis
+			if ((lgk_H2O = it->second[3]) > -30)
+			{
+				double e_H2O = it->second[4];
+				rate_H2O = pow(10.0, lgk_H2O - e_H2O * dT_R);
+			}
+			//	 rate by OH-
+			if ((lgk_OH = it->second[5]) > -30)
+			{
+				double e_OH = it->second[6];
+				double n_OH = it->second[7];
+				rate_OH = pow(10.0, lgk_OH - e_OH * dT_R) * pow(PhreeqcPtr->activity("H+"), n_OH);
+			}
+			break;
+		case 33:
+			// rate by H+
+			if ((lgk_H = it->second[0]) > -30)
+			{
+				double e_H = it->second[1];
+				double nH = it->second[2];
+				rate_H = pow(10.0, lgk_H - e_H * dT_R) * pow(PhreeqcPtr->activity("H+"), nH);
+			}
+			// rate by hydrolysis
+			if ((lgk_H2O = it->second[3]) > -30)
+			{
+				double e_H2O = it->second[4];
+				rate_H2O = pow(10.0, lgk_H2O - e_H2O * dT_R);
+			}
+			//	 rate by P_CO2
+			if ((lgk_OH = it->second[5]) > -30)
+			{
+				double e_OH = it->second[6];
+				double n_PCO2 = it->second[7];
+				rate_OH = pow(10.0, lgk_OH - e_OH * dT_R) * pow(PhreeqcPtr->saturation_ratio("CO2(g)"), n_PCO2);
+			}
+			break;
+		case 35:
+			// rate by H+ and Fe+3
+			if ((lgk_H = it->second[0]) > -30)
+			{
+				double e_H = it->second[1];
+				double nH = it->second[2];
+				double nFe = it->second[3];
+				rate_H = pow(10.0, lgk_H - e_H * dT_R) * pow(PhreeqcPtr->activity("H+"), nH) * pow(PhreeqcPtr->activity("Fe+3"), nFe);
+			}
+			// rate by hydrolysis and O2
+			if ((lgk_H2O = it->second[4]) > -30)
+			{
+				double e_H2O = it->second[5];
+				double n_O2 = it->second[6];
+				rate_H2O = pow(10.0, lgk_H2O - e_H2O * dT_R) * pow(PhreeqcPtr->activity("O2"), n_O2);
+			}
+			//	 rate by OH-
+			if ((lgk_OH = it->second[7]) > -30)
+			{
+				double e_OH = it->second[8];
+				double n_OH = it->second[9];
+				rate_OH = pow(10.0, lgk_OH - e_OH * dT_R) * pow(PhreeqcPtr->activity("H+"), n_OH);
+			}
+			break;
+		}
+		// sum rates
+		double rate = rate_H + rate_H2O + rate_OH;
+		n.UU.val = rate;
+		//	# affinity_factor m ^ 2 / mol roughness, lgkH  e_H  nH, lgkH2O e_H2O, lgkOH e_OH nOH
+		//		# parm number  1       2          3, 4    5   6, 7     8, 9     10  11
+		//		10  affinity = get(-99, 1) # retrieve number from memory
+		//		20
+		//		30  REM # specific area m2 / mol, surface roughness
+		//		40  sp_area = get(-99, 2) : roughness = get(-99, 3)
+		//		50
+		//		60  REM # temperature factor, gas constant
+		//		70  dif_temp = 1 / TK - 1 / 298 : R = 2.303 * 8.314e-3 : dT_R = dif_temp / R
+		//		80
+		//		90  REM # rate by H +
+		//		100 lgk_H = get(-99, 4) : e_H = get(-99, 5) : nH = get(-99, 6)
+		//		110 rate_H = 10 ^ (lgk_H - e_H * dT_R) * ACT("H+") ^ nH
+		//		120
+		//		130 REM # rate by hydrolysis
+		//		140 lgk_H2O = get(-99, 7) : e_H2O = get(-99, 8)
+		//		150 rate_H2O = 10 ^ (lgk_H2O - e_H2O * dT_R)
+		//		160
+		//		170 REM # rate by OH -
+		//		180 lgk_OH = get(-99, 9) : e_OH = get(-99, 10) : nOH = get(-99, 11)
+		//		190 rate_OH = 10 ^ (lgk_OH - e_OH * dT_R) * ACT("H+") ^ nOH
+		//		200
+		//		210 rate = rate_H + rate_H2O + rate_OH
+		//		220 area = sp_area * M0 * (M / M0) ^ 0.67
+		//		230
+		//		240 rate = area * roughness * rate * affinity
+		//		250 SAVE rate * TIME
+		//		-end
+	}
+	break;
+	case tokrate_svd:
+	{
+		require(toklp, LINK);
+		char* min_name = strexpr(LINK);
+		require(tokrp, LINK);
+		if (parse_all) {
+			n.UU.val = 1;
+			break;
+		}
+		std::string min_string = min_name;
+		Utilities::str_tolower(min_string);
+		std::map<std::string, std::vector<double> >::const_iterator it = PhreeqcPtr->rate_parameters_svd.find(min_string);
+		if (it == PhreeqcPtr->rate_parameters_svd.end())
+		{
+			std::ostringstream oss;
+			oss << "SVD rate parameters not found for " << min_name << "\n";
+			snerr(oss.str().c_str());
+		}
+		if (it->second.size() != 31)
+		{
+			std::ostringstream oss;
+			oss << "RATE_SVD requires 31 rate parameters, " << it->second.size() << " were found for " << min_name << "\n";
+			snerr(oss.str().c_str());
+		}
+
+		// temperature factor, gas constant
+		double dif_temp = 1.0 / PhreeqcPtr->tk_x - 1.0 / 281.0;
+		double e_H = it->second[0];
+		double e_H2O = it->second[1];
+		double e_CO2 = it->second[2];
+		double e_OA = it->second[3];
+		double e_OH = it->second[4];
+
+		double BC = PhreeqcPtr->activity("Na+") + PhreeqcPtr->activity("K+") +
+			PhreeqcPtr->activity("Mg+2") + PhreeqcPtr->activity("Ca+2");
+		double aAl = PhreeqcPtr->activity("Al+3");
+		double aSi = PhreeqcPtr->activity("H4SiO4") + PhreeqcPtr->activity("SiO2");
+		double R = PhreeqcPtr->total("Organicmatter");
+		//	rate by H +
+		double pkH = it->second[5];
+		double nH = it->second[6];
+		double yAl = it->second[7];
+		double CAl = it->second[8];
+		double xBC = it->second[9];
+		double CBC = it->second[10];
+		double pk_H = pkH - 3.0 + e_H * dif_temp;
+		CAl *= 1e-6;
+		CBC *= 1e-6;
+		double rate_H = pow(10.0, -pk_H) * pow(PhreeqcPtr->activity("H+"), nH) / 
+			(pow(1.0 + aAl / CAl, yAl) * pow(1.0 + BC / CBC, xBC));
+		//	rate by hydrolysis
+		double pkH2O = it->second[11];
+		yAl = it->second[12];
+		CAl = it->second[13];
+		xBC = it->second[14];
+		CBC = it->second[15];
+		double zSi = it->second[16];
+		double CSi = it->second[17];
+		CAl *= 1e-6;
+		CBC *= 1e-6;
+		CSi *= 1e-6;
+		double pk_H2O = pkH2O - 3.0 + e_H2O * dif_temp;
+		double rate_H2O = pow(10.0, -pk_H2O) / (pow(1.0 + aAl / CAl, yAl) * pow(1.0 + BC / CBC, xBC) * pow(1.0 + aSi / CSi, zSi));
+		//	rate by CO2
+		double pKCO2 = it->second[18];
+		double nCO2 = it->second[19];
+		double pk_CO2 = pKCO2 - 3.0 + e_CO2 * dif_temp;
+		double rate_CO2 = pow(10.0, -pk_CO2) * pow(PhreeqcPtr->saturation_ratio("CO2(g)"), nCO2);
+		//	rate by Organic Acids
+		double pkOrg = it->second[20];
+		double nOrg = it->second[21];
+		double COrg = it->second[22];
+		COrg *= 1e-6;
+		double pk_Org = pkOrg - 3.0 + e_OA * dif_temp;
+		double rate_Org = pow(10.0, -pkOrg) * pow(R / (1 + R / COrg), nOrg);
+		//	rate by OH-
+		double pkOH = it->second[23];
+		double wOH = it->second[24];
+		yAl = it->second[25];
+		CAl = it->second[26];
+		xBC = it->second[27];
+		CBC = it->second[28];
+		zSi = it->second[29];
+		CSi = it->second[30];
+		CAl *= 1e-6;
+		CBC *= 1e-6;
+		CSi *= 1e-6;
+		double pk_OH = pkOH - 3.0 + e_OH * dif_temp;
+		double rate_OH = pow(10.0, -pk_OH) * pow(PhreeqcPtr->activity("OH-"), wOH) /
+			(pow(1.0 + aAl / CAl, yAl) * pow(1.0 + BC / CBC, xBC) * pow(1.0 + aSi / CSi, zSi));
+		// sum rates
+		double rate = rate_H + rate_H2O + rate_CO2 + rate_Org + rate_OH;
+		n.UU.val = rate;
+		//	Sverdrup_rate
+		//		# in KINETICS, define 34 parms:
+		//	#          affinity m ^ 2 / mol roughness, temperature_factors(TABLE 4) : e_H e_H2O e_CO2 e_OA e_OH, \
+		//# (TABLE 3): pkH  nH yAl CAl xBC CBC,   pKH2O yAl CAl xBC CBC zSi CSi,  pKCO2 nCO2  pkOrg nOrg COrg, pkOH wOH yAl CAl xBC CBC zSi CSi
+		//		10  affinity = get(-99, 1)
+		//		20
+		//		30  REM # specific area m2 / mol, surface roughness
+		//		40  sp_area = get(-99, 2) : roughness = get(-99, 3)
+		//		50
+		//		60  REM # temperature factors
+		//		70  dif_temp = 1 / TK - 1 / 281
+		//		80  e_H = get(-99, 4) : e_H2O = get(-99, 5) : e_CO2 = get(-99, 6) : e_OA = get(-99, 7) : e_OH = get(-99, 8)
+		//		90
+		//		100 BC = ACT("Na+") + ACT("K+") + ACT("Mg+2") + ACT("Ca+2")
+		//		110 aAl = act("Al+3")
+		//		120 aSi = act("H4SiO4")
+		//		130 R = tot("OrganicMatter")
+		//		140
+		//		150 REM # rate by H +
+		//		160 pkH = get(-99, 9) : nH = get(-99, 10) : yAl = get(-99, 11) : CAl = get(-99, 12) : xBC = get(-99, 13) : CBC = get(-99, 14)
+		//		170 pk_H = pkH - 3 + e_H * dif_temp
+		//		180 CAl = CAl * 1e-6
+		//		190 CBC = CBC * 1e-6
+		//		200 rate_H = 10 ^ -pk_H * ACT("H+") ^ nH / ((1 + aAl / CAl) ^ yAl * (1 + BC / CBC) ^ xBC)
+		//		210
+		//		220 REM # rate by hydrolysis
+		//		230 pkH2O = get(-99, 15) : yAl = get(-99, 16) : CAl = get(-99, 17) : xBC = get(-99, 18) : CBC = get(-99, 19) : zSi = get(-99, 20) : CSi = get(-99, 21)
+		//		240 CAl = CAl * 1e-6
+		//		250 CBC = CBC * 1e-6
+		//		260 CSi = CSi * 1e-6
+		//		270 pk_H2O = pkH2O - 3 + e_H2O * dif_temp
+		//		280 rate_H2O = 10 ^ -pk_H2O / ((1 + aAl / CAl) ^ yAl * (1 + BC / CBC) ^ xBC * (1 + aSi / CSi) ^ zSi)
+		//		290
+		//		300 REM # rate by CO2
+		//		310 pKCO2 = get(-99, 22) : nCO2 = get(-99, 23)
+		//		320 pk_CO2 = pkCO2 - 3 + e_CO2 * dif_temp
+		//		330 rate_CO2 = 10 ^ -pk_CO2 * SR("CO2(g)") ^ nCO2
+		//		340
+		//		350 REM # rate by Organic Acids
+		//		360 pkOrg = get(-99, 24) : nOrg = get(-99, 25) : COrg = get(-99, 26)
+		//		370 COrg = COrg * 1e-6
+		//		380 pk_Org = pkOrg - 3 + e_OA * dif_temp
+		//		390 rate_Org = 10 ^ -pk_Org * (R / (1 + R / COrg)) ^ nOrg
+		//		400
+		//		410 REM # rate by OH -
+		//		420 pkOH = get(-99, 27) : wOH = get(-99, 28) : yAl = get(-99, 29) : CAl = get(-99, 30) : xBC = get(-99, 31) : CBC = get(-99, 32) : zSi = get(-99, 33) : CSi = get(-99, 34)
+		//		430 CAl = CAl * 1e-6
+		//		440 CBC = CBC * 1e-6
+		//		450 CSi = CSi * 1e-6
+		//		460 pk_OH = pkOH - 3 + e_OH * dif_temp
+		//		470 rate_OH = 10 ^ -pk_OH * ACT("OH-") ^ wOH / ((1 + aAl / CAl) ^ yAl * (1 + BC / CBC) ^ xBC * (1 + aSi / CSi) ^ zSi)#  : print rate_OH
+		//		480
+		//		490 rate = rate_H + rate_H2O + rate_CO2 + rate_Org + rate_OH
+		//		500 area = sp_area * M0 * (M / M0) ^ 0.67
+		//		510
+		//		520 rate = roughness * area * rate * affinity
+		//		530 SAVE rate * TIME
+		//		- end
+	}
+	break;
+
+	case tokrate_hermanska:
+	{
+		require(toklp, LINK);
+		char* min_name = strexpr(LINK);
+		require(tokrp, LINK);
+		if (parse_all) {
+			n.UU.val = 1;
+			break;
+		}
+		std::string min_string = min_name;
+		Utilities::str_tolower(min_string);
+		std::map<std::string, std::vector<double> >::const_iterator it = PhreeqcPtr->rate_parameters_hermanska.find(min_string);
+		if (it == PhreeqcPtr->rate_parameters_hermanska.end())
+		{
+			std::ostringstream oss;
+			oss << "Hermanska rate parameters not found for " << min_name << "\n";
+			snerr(oss.str().c_str());
+		}
+		if (it->second.size() != 11)
+		{
+			std::ostringstream oss;
+			oss << "RATE_HERMANSKA requires 11 rate parameters, " << it->second.size() << " were found for " << min_name << "\n";
+			snerr(oss.str().c_str());
+		}
+		//	gas constant * Tk, act("H+")
+		double RT = 8.314e-3 * PhreeqcPtr->tk_x;
+		double aH = PhreeqcPtr->activity("H+");
+
+		//	rate by H+
+		double lgk_H = it->second[0];
+		double Aa = it->second[1];
+		double e_H = it->second[2];
+		double nH = it->second[3];
+		double rate_H = Aa * exp(-e_H / RT) * pow(aH, nH);
+
+		//	rate by hydrolysis
+		double rate_H2O = 0.0, lgk_H2O = it->second[4];
+		if (lgk_H2O)
+		{
+			double Ab = it->second[5];
+			double e_H2O = it->second[6];
+			rate_H2O = Ab * exp(-e_H2O / RT);
+		}
+
+		//	rate by OH-
+		//	180 lgk_OH = get(-99, 11) : Ac = get(-99, 12) : e_OH = get(-99, 13) : nOH = get(-99, 14)
+		//	190 rate_OH = Ac * exp(-e_OH / RT) * aH ^ nOH
+		double  rate_OH = 0.0, lgk_OH = it->second[7];
+		if (lgk_OH)
+		{
+			double Ac = it->second[8];
+			double e_OH = it->second[9];
+			double nOH = it->second[10];
+			rate_OH = Ac * exp(-e_OH / RT) * pow(aH, nOH);
+		}
+		// sum rates
+		double rate = rate_H + rate_H2O + rate_OH;
+		n.UU.val = rate;
+
+//		Hermanska_rate
+//			# in KINETICS, define 14 parms:
+//		# parms affinity m ^ 2 / mol roughness, (TABLE 2) : (acid)logk25 Aa Ea na(neutral)logk25 Ab Eb(basic)logk25 Ac Ec nc
+//# (Note that logk25 values are not used, they were transformed to A's.)
+//	10  affinity = get(-99, 1) # retrieve number from memory
+//	20
+//	30  REM # specific area m2 / mol, surface roughness
+//	40  sp_area = get(-99, 2) : roughness = get(-99, 3)
+//	50
+//	60  REM # gas constant * Tk, act("H+")
+//	70  RT = 8.314e-3 * TK     : aH = act("H+")
+//	80
+//	90  REM # rate by H +
+//	100 lgk_H = get(-99, 4) : Aa = get(-99, 5) : e_H = get(-99, 6) : nH = get(-99, 7)
+//	110 rate_H = Aa * exp(-e_H / RT) * aH ^ nH
+//	120
+//	130 REM # rate by hydrolysis
+//	140 lgk_H2O = get(-99, 8) : Ab = get(-99, 9) : e_H2O = get(-99, 10)
+//	150 rate_H2O = Ab * exp(-e_H2O / RT)
+//	160
+//	170 REM # rate by OH -
+//	180 lgk_OH = get(-99, 11) : Ac = get(-99, 12) : e_OH = get(-99, 13) : nOH = get(-99, 14)
+//	190 rate_OH = Ac * exp(-e_OH / RT) * aH ^ nOH
+//	200
+//	210 rate = rate_H + rate_H2O + rate_OH
+//	220 area = sp_area * M0 * (M / M0) ^ 0.67
+//	230
+//	240 rate = area * roughness * rate * affinity
+//	250 SAVE rate * TIME
+//	- end
+
+	}
+	break;
+
+	case tokmeang:
+	{
+		require(toklp, LINK);
+		char* min_name = strexpr(LINK);
+		require(tokrp, LINK);
+		if (parse_all) {
+			n.UU.val = 1;
+			break;
+		}
+		std::string min_string = min_name;
+		Utilities::str_tolower(min_string);
+		std::map<std::string, cxxNameDouble>::const_iterator it = PhreeqcPtr->mean_gammas.find(min_string);
+		if (it == PhreeqcPtr->mean_gammas.end() || it->second.size() == 0)
+		{
+			std::ostringstream oss;
+			oss << "No definition in MEAN_GAMMAS found for " << min_name << "\n";
+			snerr(oss.str().c_str());
+		}
+
+		double mg = 1.0;
+		double sum = 0.0;
+		cxxNameDouble::const_iterator it_nd = it->second.begin();
+		for (; it_nd != it->second.end(); it_nd++)
+		{
+			double g = PhreeqcPtr->activity_coefficient(it_nd->first.c_str());
+			mg *= pow(g, it_nd->second);
+			sum += it_nd->second;
+		}
+		mg = pow(mg, 1.0 / sum);
+		n.UU.val = mg;
+	}
+	break;
 	case tokpercent_error:
 	{
 		n.UU.val = (parse_all) ? 1 : 100 * PhreeqcPtr->cb_x / PhreeqcPtr->total_ions_x;
@@ -4881,6 +5393,38 @@ cmdput(struct LOC_exec *LINK)
 	}
 }
 
+void PBasic::
+cmdput_(struct LOC_exec* LINK)
+{
+	int j;
+	std::ostringstream oss;
+
+	/* get parentheses */
+	require(toklp, LINK);
+
+	/* get first argumen */
+	std::string s_value = strexpr(LINK);
+
+	for (;;)
+	{
+		if (LINK->t != NULL && LINK->t->kind == tokcomma)
+		{
+			LINK->t = LINK->t->next;
+			j = intexpr(LINK);
+			oss << j << ",";
+		}
+		else
+		{
+			/* get right parentheses */
+			require(tokrp, LINK);
+			break;
+		}
+	}
+	if (!parse_all)
+	{
+		PhreeqcPtr->save_strings[oss.str()] = s_value;
+	}
+}
 void PBasic::
 cmdchange_por(struct LOC_exec *LINK)
 {
@@ -6120,6 +6664,10 @@ exec(void)
 						cmdput(&V);
 						break;
 
+					case tokput_:
+						cmdput_(&V);
+						break;
+
 					case tokchange_por:
 						cmdchange_por(&V);
 						break;
@@ -7454,6 +8002,7 @@ const std::map<const std::string, PBasic::BASIC_TOKEN>::value_type temp_tokens[]
 	std::map<const std::string, PBasic::BASIC_TOKEN>::value_type("gas_p",              PBasic::tokgas_p),
 	std::map<const std::string, PBasic::BASIC_TOKEN>::value_type("gas_vm",             PBasic::tokgas_vm),
 	std::map<const std::string, PBasic::BASIC_TOKEN>::value_type("get",                PBasic::tokget),
+	std::map<const std::string, PBasic::BASIC_TOKEN>::value_type("get$",               PBasic::tokget_),
 	std::map<const std::string, PBasic::BASIC_TOKEN>::value_type("get_por",            PBasic::tokget_por),
 	std::map<const std::string, PBasic::BASIC_TOKEN>::value_type("gfw",                PBasic::tokgfw),
 #if defined (PHREEQ98) || defined (MULTICHART)
@@ -7492,6 +8041,10 @@ const std::map<const std::string, PBasic::BASIC_TOKEN>::value_type temp_tokens[]
 	std::map<const std::string, PBasic::BASIC_TOKEN>::value_type("pad",                PBasic::tokpad),
 	std::map<const std::string, PBasic::BASIC_TOKEN>::value_type("pad$",               PBasic::tokpad_),
 	std::map<const std::string, PBasic::BASIC_TOKEN>::value_type("parm",               PBasic::tokparm),
+	std::map<const std::string, PBasic::BASIC_TOKEN>::value_type("rate_pk",            PBasic::tokrate_pk),
+	std::map<const std::string, PBasic::BASIC_TOKEN>::value_type("rate_svd",           PBasic::tokrate_svd),
+	std::map<const std::string, PBasic::BASIC_TOKEN>::value_type("rate_hermanska",     PBasic::tokrate_hermanska),
+	std::map<const std::string, PBasic::BASIC_TOKEN>::value_type("meang",              PBasic::tokmeang),
 	std::map<const std::string, PBasic::BASIC_TOKEN>::value_type("percent_error",      PBasic::tokpercent_error),
 	std::map<const std::string, PBasic::BASIC_TOKEN>::value_type("phase_formula",      PBasic::tokphase_formula),
 	std::map<const std::string, PBasic::BASIC_TOKEN>::value_type("phase_formula$",     PBasic::tokphase_formula_),
@@ -7507,6 +8060,7 @@ const std::map<const std::string, PBasic::BASIC_TOKEN>::value_type temp_tokens[]
 	std::map<const std::string, PBasic::BASIC_TOKEN>::value_type("print", PBasic::tokprint),
 	std::map<const std::string, PBasic::BASIC_TOKEN>::value_type("punch", PBasic::tokpunch),
 	std::map<const std::string, PBasic::BASIC_TOKEN>::value_type("put",                PBasic::tokput),
+	std::map<const std::string, PBasic::BASIC_TOKEN>::value_type("put$",               PBasic::tokput_),
 	std::map<const std::string, PBasic::BASIC_TOKEN>::value_type("qbrn",               PBasic::tokqbrn),
 	std::map<const std::string, PBasic::BASIC_TOKEN>::value_type("rem",                PBasic::tokrem),
 	std::map<const std::string, PBasic::BASIC_TOKEN>::value_type("rho",                PBasic::tokrho),
diff --git a/PBasic.h b/PBasic.h
index 3035ceb8..231bae56 100644
--- a/PBasic.h
+++ b/PBasic.h
@@ -254,6 +254,7 @@ public:
 		tokgas_p,
 		tokgas_vm,
 		tokget,
+		tokget_,
 		tokget_por,
 		tokgfw,
 		tokgraph_x,
@@ -290,6 +291,10 @@ public:
 		tokpad_,
 		tokpad,
 		tokparm,
+		tokrate_pk,
+		tokrate_svd,
+		tokrate_hermanska,
+		tokmeang,
 		tokpercent_error,
 		tokphase_formula,
 		tokphase_formula_,
@@ -302,6 +307,7 @@ public:
 		tokprint,
 		tokpunch,
 		tokput,
+		tokput_,
 		tokqbrn,
 		tokrho,
 		tokrho_0,
@@ -443,6 +449,7 @@ public:
 	void cmdrun(struct LOC_exec *LINK);
 	void cmdsave(struct LOC_exec *LINK);
 	void cmdput(struct LOC_exec *LINK);
+	void cmdput_(struct LOC_exec* LINK);
 	void cmdchange_por(struct LOC_exec *LINK);
 	void cmdchange_surf(struct LOC_exec *LINK);
 	void cmdbye(void);
diff --git a/Phreeqc.cpp b/Phreeqc.cpp
index f67a2be5..d89c6dec 100644
--- a/Phreeqc.cpp
+++ b/Phreeqc.cpp
@@ -1201,6 +1201,7 @@ Phreeqc::InternalCopy(const Phreeqc* pSrc)
 	Rxn_kinetics_map = pSrc->Rxn_kinetics_map;
 	use_kinetics_limiter = pSrc->use_kinetics_limiter;
 	save_values = pSrc->save_values;
+	save_strings = pSrc->save_strings;
 	save = pSrc->save;
 	//class copier copy_solution;
 	//class copier copy_pp_assemblage;
@@ -1216,6 +1217,12 @@ Phreeqc::InternalCopy(const Phreeqc* pSrc)
 	//	Inverse not implemented
 	//std::vector<class inverse> inverse;
 	count_inverse = 0;
+	/* rate parameters */
+	rate_parameters_pk = pSrc->rate_parameters_pk;
+	rate_parameters_svd = pSrc->rate_parameters_svd;
+	rate_parameters_hermanska = pSrc->rate_parameters_hermanska;
+	// Mean gammas
+	mean_gammas = pSrc->mean_gammas;
 	//   Mix
 	Rxn_mix_map = pSrc->Rxn_mix_map;
 	Dispersion_mix_map = pSrc->Dispersion_mix_map;
diff --git a/Phreeqc.h b/Phreeqc.h
index fec912d7..225c52bd 100644
--- a/Phreeqc.h
+++ b/Phreeqc.h
@@ -694,6 +694,10 @@ public:
 	bool read_vector_ints(const char** cptr, std::vector<int>& v, int positive);
 	bool read_vector_t_f(const char** ptr, std::vector<bool>& v);
 	int read_master_species(void);
+	int read_rate_parameters_pk(void);
+	int read_rate_parameters_svd(void);
+	int read_rate_parameters_hermanska(void);
+	int read_mean_gammas(void);
 	int read_mix(void);
 	int read_entity_mix(std::map<int, cxxMix>& mix_map);
 	//int read_solution_mix(void);
@@ -1155,6 +1159,7 @@ protected:
 	*   Save
 	*---------------------------------------------------------------------- */
 	std::map<std::string, double> save_values;
+	std::map<std::string, std::string> save_strings;
 	class save save;
 
 	/*----------------------------------------------------------------------
@@ -1182,7 +1187,16 @@ protected:
 	*---------------------------------------------------------------------- */
 	std::vector<class inverse> inverse;
 	int count_inverse;
-
+	/*----------------------------------------------------------------------
+	*   Rates
+	*---------------------------------------------------------------------- */
+	std::map<std::string, std::vector<double> > rate_parameters_pk;
+	std::map<std::string, std::vector<double> > rate_parameters_svd;
+	std::map<std::string, std::vector<double> > rate_parameters_hermanska;
+	/*----------------------------------------------------------------------
+	*   Mean gammas
+	*---------------------------------------------------------------------- */
+	std::map<std::string, cxxNameDouble> mean_gammas;
 	/*----------------------------------------------------------------------
 	*   Mix
 	*---------------------------------------------------------------------- */
diff --git a/PhreeqcKeywords/Keywords.cpp b/PhreeqcKeywords/Keywords.cpp
index c92bf0de..8d52bb26 100644
--- a/PhreeqcKeywords/Keywords.cpp
+++ b/PhreeqcKeywords/Keywords.cpp
@@ -130,6 +130,10 @@ std::map<const std::string, Keywords::KEYWORDS>::value_type("reaction_pressure",
 std::map<const std::string, Keywords::KEYWORDS>::value_type("reaction_pressures", 			Keywords::KEY_REACTION_PRESSURE),
 std::map<const std::string, Keywords::KEYWORDS>::value_type("reaction_pressure_raw", 		Keywords::KEY_REACTION_PRESSURE_RAW),
 std::map<const std::string, Keywords::KEYWORDS>::value_type("reaction_pressure_modify", 	Keywords::KEY_REACTION_PRESSURE_MODIFY),
+std::map<const std::string, Keywords::KEYWORDS>::value_type("rate_parameters_pk",           Keywords::KEY_RATE_PARAMETERS_PK),
+std::map<const std::string, Keywords::KEYWORDS>::value_type("rate_parameters_svd",          Keywords::KEY_RATE_PARAMETERS_SVD),
+std::map<const std::string, Keywords::KEYWORDS>::value_type("rate_parameters_hermanska",    Keywords::KEY_RATE_PARAMETERS_HERMANSKA),
+std::map<const std::string, Keywords::KEYWORDS>::value_type("mean_gammas",                  Keywords::KEY_MEAN_GAMMAS),
 std::map<const std::string, Keywords::KEYWORDS>::value_type("solution_mix", 	            Keywords::KEY_SOLUTION_MIX),
 std::map<const std::string, Keywords::KEYWORDS>::value_type("mix_solution", 	            Keywords::KEY_SOLUTION_MIX),
 std::map<const std::string, Keywords::KEYWORDS>::value_type("exchange_mix", 	            Keywords::KEY_EXCHANGE_MIX),
@@ -221,6 +225,10 @@ std::map<Keywords::KEYWORDS, const std::string>::value_type(Keywords::KEY_REACTI
 std::map<Keywords::KEYWORDS, const std::string>::value_type(Keywords::KEY_REACTION_PRESSURE,			"REACTION_PRESSURE"),
 std::map<Keywords::KEYWORDS, const std::string>::value_type(Keywords::KEY_REACTION_PRESSURE_RAW,		"REACTION_PRESSURE_RAW"),
 std::map<Keywords::KEYWORDS, const std::string>::value_type(Keywords::KEY_REACTION_PRESSURE_MODIFY,		"REACTION_PRESSURE_MODIFY"),
+std::map<Keywords::KEYWORDS, const std::string>::value_type(Keywords::KEY_RATE_PARAMETERS_PK,		    "RATE_PARAMETERS_PK"),
+std::map<Keywords::KEYWORDS, const std::string>::value_type(Keywords::KEY_RATE_PARAMETERS_SVD,		    "RATE_PARAMETERS_SVD"),
+std::map<Keywords::KEYWORDS, const std::string>::value_type(Keywords::KEY_RATE_PARAMETERS_HERMANSKA,    "RATE_PARAMETERS_HERMANSKA"),
+std::map<Keywords::KEYWORDS, const std::string>::value_type(Keywords::KEY_MEAN_GAMMAS,		            "RATE_MEAN_GAMMAS"),
 std::map<Keywords::KEYWORDS, const std::string>::value_type(Keywords::KEY_SOLUTION_MIX,		            "SOLUTION_MIX"),	
 std::map<Keywords::KEYWORDS, const std::string>::value_type(Keywords::KEY_EXCHANGE_MIX,		            "EXCHANGE_MIX"),	
 std::map<Keywords::KEYWORDS, const std::string>::value_type(Keywords::KEY_GAS_PHASE_MIX,		        "GAS_PHASE_MIX"),	
diff --git a/PhreeqcKeywords/Keywords.h b/PhreeqcKeywords/Keywords.h
index f812fb39..06de5596 100644
--- a/PhreeqcKeywords/Keywords.h
+++ b/PhreeqcKeywords/Keywords.h
@@ -76,6 +76,10 @@ public:
 		KEY_REACTION_PRESSURE,
 		KEY_REACTION_PRESSURE_RAW,
 		KEY_REACTION_PRESSURE_MODIFY,
+		KEY_RATE_PARAMETERS_PK,
+		KEY_RATE_PARAMETERS_SVD,
+		KEY_RATE_PARAMETERS_HERMANSKA,
+		KEY_MEAN_GAMMAS,
 		KEY_SOLUTION_MIX,
 		KEY_EXCHANGE_MIX,
 		KEY_GAS_PHASE_MIX,
diff --git a/read.cpp b/read.cpp
index 24f6c8c5..5a30d1c6 100644
--- a/read.cpp
+++ b/read.cpp
@@ -135,6 +135,18 @@ read_input(void)
 		case Keywords::KEY_MIX:
 			read_mix();
 			break;
+		case Keywords::KEY_RATE_PARAMETERS_PK:
+			read_rate_parameters_pk();
+			break;
+		case Keywords::KEY_RATE_PARAMETERS_SVD:
+			read_rate_parameters_svd();
+			break;
+		case Keywords::KEY_RATE_PARAMETERS_HERMANSKA:
+			read_rate_parameters_hermanska();
+			break;
+		case Keywords::KEY_MEAN_GAMMAS:
+			read_mean_gammas();
+			break;
 		case Keywords::KEY_SOLUTION_MIX:
 			//read_solution_mix();
 			read_entity_mix(Rxn_solution_mix_map);
@@ -2357,6 +2369,317 @@ read_kinetics(void)
 	return (return_value);
 }
 /* ---------------------------------------------------------------------- */
+int Phreeqc::
+read_rate_parameters_pk(void)
+/* ---------------------------------------------------------------------- */
+{
+	/*
+	 *      Reads kinetics data
+	 *
+	 *      Arguments:
+	 *	 none
+	 *
+	 *      Returns:
+	 *	 KEYWORD if keyword encountered, input_error may be incremented if
+	 *		    a keyword is encountered in an unexpected position
+	 *	 EOF     if eof encountered while reading mass balance concentrations
+	 *	 ERROR   if error occurred reading data
+	 *
+	 */
+	std::string token;
+	int return_value, opt;
+	const char* next_char;
+	const char* opt_list[] = {
+		"xxxx",					/* 0 */
+	};
+	int count_opt_list = 0;
+	/*
+	 *   Read rate parameters
+	 */
+	return_value = UNKNOWN;
+	for (;;)
+	{
+		opt = get_option(opt_list, count_opt_list, &next_char);
+		switch (opt)
+		{
+		case OPTION_EOF:		/* end of file */
+			return_value = EOF;
+			break;
+		case OPTION_KEYWORD:	/* keyword */
+			return_value = KEYWORD;
+			break;
+		case OPTION_DEFAULT:	/* add to rate_parameters_pk map */
+		{
+			std::string min_name;
+			int j = copy_token(token, &next_char);
+			if (j != EMPTY)
+			{
+				min_name = token;
+				str_tolower(min_name);
+			}
+			std::vector<double> v;
+			read_vector_doubles(&next_char, v);
+			rate_parameters_pk[min_name] = v;
+		}
+		break;
+		case OPTION_ERROR:
+			input_error++;
+			error_msg("Unknown input in KINETICS keyword.", CONTINUE);
+			error_msg(line_save, CONTINUE);
+			break;
+		}
+		if (return_value == EOF || return_value == KEYWORD)
+			break;
+	}
+	return (return_value);
+}
+/* ---------------------------------------------------------------------- */
+int Phreeqc::
+read_mean_gammas(void)
+/* ---------------------------------------------------------------------- */
+{
+	/*
+	 *      Reads kinetics data
+	 *
+	 *      Arguments:
+	 *	 none
+	 *
+	 *      Returns:
+	 *	 KEYWORD if keyword encountered, input_error may be incremented if
+	 *		    a keyword is encountered in an unexpected position
+	 *	 EOF     if eof encountered while reading mass balance concentrations
+	 *	 ERROR   if error occurred reading data
+	 *
+	 */
+	std::string token;
+	int return_value, opt;
+	const char* next_char;
+	const char* opt_list[] = {
+		"xxxx",					/* 0 */
+	};
+	int count_opt_list = 0;
+	/*
+	 *   Read rate parameters
+	 */
+	return_value = UNKNOWN;
+	for (;;)
+	{
+		opt = get_option(opt_list, count_opt_list, &next_char);
+		switch (opt)
+		{
+		case OPTION_EOF:		/* end of file */
+			return_value = EOF;
+			break;
+		case OPTION_KEYWORD:	/* keyword */
+			return_value = KEYWORD;
+			break;
+		case OPTION_DEFAULT:	/* add to mean_gammas map */
+		{
+			std::string salt_name;
+			int j = copy_token(token, &next_char);
+			if (j != EMPTY)
+			{
+				salt_name = token;
+				str_tolower(salt_name);
+			}
+			cxxNameDouble nd;
+
+			/*
+			 *   Store reactant name, default coefficient
+			 */
+			const char* cptr = next_char;
+			bool have_name = false;
+			std::string name;
+			LDBLE coef = 1;
+			while (copy_token(token, &cptr) != EMPTY)
+			{
+				coef = 1;
+				if (isalpha((int)token[0]) || (token[0] == '(')
+					|| (token[0] == '['))
+				{
+					if (have_name)
+					{
+						nd.add(name.c_str(), coef);
+					}
+					name = token;
+					have_name = true;
+				}
+				else
+				{
+					if (!have_name)
+					{
+						error_string = sformatf("No species name has been defined.");
+						error_msg(error_string, CONTINUE);
+						input_error++;
+					}
+					/*
+					 *   Store relative coefficient
+					*/
+					int j = sscanf(token.c_str(), SCANFORMAT, &coef);
+
+					if (j == 1)
+					{
+						nd.add(name.c_str(), coef);
+						have_name = false;
+					}
+					else
+					{
+						error_msg("Reading relative coefficient of reactant.", CONTINUE);
+						error_msg(line_save, CONTINUE);
+						input_error++;
+					}
+				}
+				//if (have_name)
+				//{
+				//	nd.add(name.c_str(), coef);
+				//}
+			}
+			//read_vector_doubles(&next_char, v);
+			mean_gammas[salt_name] = nd;
+		}
+		break;
+		case OPTION_ERROR:
+			input_error++;
+			error_msg("Unknown input in KINETICS keyword.", CONTINUE);
+			error_msg(line_save, CONTINUE);
+			break;
+		}
+		if (return_value == EOF || return_value == KEYWORD)
+			break;
+	}
+	return (return_value);
+}
+/* ---------------------------------------------------------------------- */
+int Phreeqc::
+read_rate_parameters_svd(void)
+/* ---------------------------------------------------------------------- */
+{
+	/*
+	 *      Reads kinetics data
+	 *
+	 *      Arguments:
+	 *	 none
+	 *
+	 *      Returns:
+	 *	 KEYWORD if keyword encountered, input_error may be incremented if
+	 *		    a keyword is encountered in an unexpected position
+	 *	 EOF     if eof encountered while reading mass balance concentrations
+	 *	 ERROR   if error occurred reading data
+	 *
+	 */
+	std::string token;
+	int return_value, opt;
+	const char* next_char;
+	const char* opt_list[] = {
+		"xxxx",					/* 0 */
+	};
+	int count_opt_list = 0;
+	/*
+	 *   Read rate parameters
+	 */
+	return_value = UNKNOWN;
+	for (;;)
+	{
+		opt = get_option(opt_list, count_opt_list, &next_char);
+		switch (opt)
+		{
+		case OPTION_EOF:		/* end of file */
+			return_value = EOF;
+			break;
+		case OPTION_KEYWORD:	/* keyword */
+			return_value = KEYWORD;
+			break;
+		case OPTION_DEFAULT:	/* add to rate_parameters_svd map */
+		{
+			std::string min_name;
+			int j = copy_token(token, &next_char);
+			if (j != EMPTY)
+			{
+				min_name = token;
+				str_tolower(min_name);
+			}
+			std::vector<double> v;
+			read_vector_doubles(&next_char, v);
+			rate_parameters_svd[min_name] = v;
+		}
+		break;
+		case OPTION_ERROR:
+			input_error++;
+			error_msg("Unknown input in KINETICS keyword.", CONTINUE);
+			error_msg(line_save, CONTINUE);
+			break;
+		}
+		if (return_value == EOF || return_value == KEYWORD)
+			break;
+	}
+	return (return_value);
+}
+/* ---------------------------------------------------------------------- */
+int Phreeqc::
+read_rate_parameters_hermanska(void)
+/* ---------------------------------------------------------------------- */
+{
+	/*
+	 *      Reads kinetics data
+	 *
+	 *      Arguments:
+	 *	 none
+	 *
+	 *      Returns:
+	 *	 KEYWORD if keyword encountered, input_error may be incremented if
+	 *		    a keyword is encountered in an unexpected position
+	 *	 EOF     if eof encountered while reading mass balance concentrations
+	 *	 ERROR   if error occurred reading data
+	 *
+	 */
+	std::string token;
+	int return_value, opt;
+	const char* next_char;
+	const char* opt_list[] = {
+		"xxxx",					/* 0 */
+	};
+	int count_opt_list = 0;
+	/*
+	 *   Read rate parameters
+	 */
+	return_value = UNKNOWN;
+	for (;;)
+	{
+		opt = get_option(opt_list, count_opt_list, &next_char);
+		switch (opt)
+		{
+		case OPTION_EOF:		/* end of file */
+			return_value = EOF;
+			break;
+		case OPTION_KEYWORD:	/* keyword */
+			return_value = KEYWORD;
+			break;
+		case OPTION_DEFAULT:	/* add to rate_parameters_hermanska map */
+		{
+			std::string min_name;
+			int j = copy_token(token, &next_char);
+			if (j != EMPTY)
+			{
+				min_name = token;
+				str_tolower(min_name);
+			}
+			std::vector<double> v;
+			read_vector_doubles(&next_char, v);
+			rate_parameters_hermanska[min_name] = v;
+		}
+		break;
+		case OPTION_ERROR:
+			input_error++;
+			error_msg("Unknown input in KINETICS keyword.", CONTINUE);
+			error_msg(line_save, CONTINUE);
+			break;
+		}
+		if (return_value == EOF || return_value == KEYWORD)
+			break;
+	}
+	return (return_value);
+}
+/* ---------------------------------------------------------------------- */
 bool Phreeqc::
 read_vector_doubles(const char** cptr, std::vector<double>& v)
 /* ---------------------------------------------------------------------- */
diff --git a/structures.cpp b/structures.cpp
index 618df125..c6b83ec9 100644
--- a/structures.cpp
+++ b/structures.cpp
@@ -139,6 +139,7 @@ clean_up(void)
 	}
 	logk.clear();
 	save_values.clear();
+	save_strings.clear();
 	/* working pe*/
 	pe_x.clear();
 	/*species_list*/

From ce6938682cc7cb1f3a72415505f393fb3ed017ab Mon Sep 17 00:00:00 2001
From: David Parkhurst <dlparkhurst@gmail.com>
Date: Wed, 8 May 2024 10:39:01 -0600
Subject: [PATCH 154/384] Tony's revisions to html files. Updated ex21. Only
 thing left may be revisions to RATES in phreeqc_rates.dat

---
 ex21     |  20 ++---
 ex21.out | 246 ++++++++++++++++++++++++++++---------------------------
 radial   | 114 +++++++++++++-------------
 3 files changed, 192 insertions(+), 188 deletions(-)

diff --git a/ex21 b/ex21
index 8b043549..e255d814 100644
--- a/ex21
+++ b/ex21
@@ -12,13 +12,13 @@ SOLUTION_MASTER_SPECIES
   Cs        Cs+       0.0  132.905   132.905
 SOLUTION_SPECIES
 # start with finding tortuosity from HTO
-  Hto = Hto;        log_k 0; -gamma 1e5   0; -dw 2.3e-9 0 0 0 0 0 0.5 # diffusion coefficient is multiplied by (viscos_0 /viscos)^0.5
-# estimate f_free and f_DL_charge, increase tortuosity  
-  Cl_tr- = Cl_tr-;  log_k 0; -gamma 3.5 0.015; -dw 1.17e-9  0 0 0 0 0 0.5 # increase tortuosity for anions: 2.03e-9 / 1.73
+  Hto = Hto;        log_k 0; -gamma 1e5   0;   -dw 2.3e-9  0 0 0 0 0 0.5 # diffusion coefficient is multiplied by (viscos_0 /viscos)^0.5, the viscosity of the DDL is calculated.
+# estimate f_free and f_DL_charge, increase tortuosity
+  Cl_tr- = Cl_tr-;  log_k 0; -gamma 3.5 0.015; -dw 1.35e-9 0 0 0 0 0 0.5 # increase tortuosity for anions: 2.03e-9 / 1.35e-9 = 1.5
 # use erm_ddl to fit Na
-  Na_tr+ = Na_tr+;  log_k 0; -gamma 4.0 0.075; -dw 1.33e-9  0 0 0 0 0 0.5 ; -erm_ddl 1.39 
+  Na_tr+ = Na_tr+;  log_k 0; -gamma 4.0 0.075; -dw 1.33e-9 0 0 0 0 0 0.5 ; -erm_ddl 1.3 
 # use interlayer diffusion to fit Cs
-  Cs+ = Cs+;        log_k 0; -gamma 3.5 0.015; -dw 2.07e-9  0 0 0 0 0 0.5 ; -erm_ddl 1.39
+  Cs+ = Cs+;        log_k 0; -gamma 3.5 0.015; -dw 2.07e-9 0 0 0 0 0 0.5 ; -erm_ddl 1.3
 SURFACE_MASTER_SPECIES
   Su_fes Su_fes-   # Frayed Edge Sites
   Su_ii Su_ii-     # Type II sites of intermediate strength
@@ -81,7 +81,7 @@ USER_PUNCH
 130  rho_b_eps = 2.7 * (1 - por_clay) / por_clay  # clay bulk density / porosity / (kg/L)
 # 140  CEC = 0.12 * rho_b_eps   # CEC / (eq/L porewater)
  # adapted for the harmonic mean calc's in version 3.4.2
-140  CEC = 0.09 * rho_b_eps   # CEC / (eq/L porewater)
+140  CEC = 0.12 * rho_b_eps   # CEC / (eq/L porewater)
 150  A_por = 37e3 * rho_b_eps # pore surface area / (m²/L porewater)
 151  correct_$  = ' false'
 # 152  correct_$ =  ' true' # if 'true' correct the co-ion concentrations in the Donnan volume
@@ -110,10 +110,10 @@ USER_PUNCH
 360  nfilt1 = 1               # number of cells in filter 1
 370  nfilt2 = 1               # number of cells in filter 2
 380  nclay = 11               # number of clay cells
-390  f_free = 0.02           # fraction of free pore water (0.01 - 1)
-400  f_DL_charge = 0.45       # fraction of CEC charge in electrical double layer
-# 400  f_free = 0.1 : f_DL_charge = 0.47  # higher f_free ===> higher f_DL_charge, found from Cl- and Na+
-410  tort_n = -0.975           # exponent in Archie's law, found from HTO
+390  f_free = 0.11             # fraction of free pore water (0.01 - 1)
+400  f_DL_charge = 0.48       # fraction of CEC charge in electrical double layer
+# 400  f_free = 0.2 : f_DL_charge = 0.5  # higher f_free ===> higher f_DL_charge, found from Cl- and Na+
+410  tort_n = -1.00           # exponent in Archie's law, found from HTO
 420  G_clay = por_clay^tort_n # geometrical factor
 430  interlayer_D$ = 'true'  # 'true' or 'false' for interlayer diffusion
 440  G_IL = 1300               # geometrical factor for clay interlayers... the initial rise of Cs suggests stagnant water, see Appelo et al for the calculation
diff --git a/ex21.out b/ex21.out
index c2413c73..0d4c7f73 100644
--- a/ex21.out
+++ b/ex21.out
@@ -1,4 +1,4 @@
-   Input file: ../examples/ex21
+   Input file: ex21
   Output file: ex21.out
 Database file: ../database/phreeqc.dat
 
@@ -13,7 +13,7 @@ Reading data base.
 	EXCHANGE_SPECIES
 	SURFACE_MASTER_SPECIES
 	SURFACE_SPECIES
-	CALCULATE_VALUES
+	MEAN_GAMMAS
 	RATES
 	END
 ------------------------------------
@@ -33,21 +33,21 @@ Reading input data for simulation 1.
 	  Hto = Hto
 	        log_k 0
 	 gamma 1e5   0
-	 dw 2.3e-9 0 0 0 0 0 0.5 # diffusion coefficient is multiplied by (viscos_0 /viscos)^0.5
+	   dw 2.3e-9  0 0 0 0 0 0.5 # diffusion coefficient is multiplied by (viscos_0 /viscos)^0.5, the viscosity of the DDL is calculated.
 	  Cl_tr- = Cl_tr-
 	  log_k 0
 	 gamma 3.5 0.015
-	 dw 1.17e-9  0 0 0 0 0 0.5 # increase tortuosity for anions: 2.03e-9 / 1.73
+	 dw 1.35e-9 0 0 0 0 0 0.5 # increase tortuosity for anions: 2.03e-9 / 1.35e-9 = 1.5
 	  Na_tr+ = Na_tr+
 	  log_k 0
 	 gamma 4.0 0.075
-	 dw 1.33e-9  0 0 0 0 0 0.5 
-	 erm_ddl 1.39 
+	 dw 1.33e-9 0 0 0 0 0 0.5 
+	 erm_ddl 1.3 
 	  Cs+ = Cs+
 	        log_k 0
 	 gamma 3.5 0.015
-	 dw 2.07e-9  0 0 0 0 0 0.5 
-	 erm_ddl 1.39
+	 dw 2.07e-9 0 0 0 0 0 0.5 
+	 erm_ddl 1.3
 	SURFACE_MASTER_SPECIES
 	  Su_fes Su_fes-   # Frayed Edge Sites
 	  Su_ii Su_ii-     # Type II sites of intermediate strength
@@ -199,7 +199,7 @@ Reading input data for simulation 2.
 	110  thickn_clay = r_ext - r_int # clay thickness / m
 	120  por_clay = 0.159
 	130  rho_b_eps = 2.7 * (1 - por_clay) / por_clay  # clay bulk density / porosity / (kg/L)
-	140  CEC = 0.09 * rho_b_eps   # CEC / (eq/L porewater)
+	140  CEC = 0.12 * rho_b_eps   # CEC / (eq/L porewater)
 	150  A_por = 37e3 * rho_b_eps # pore surface area / (m²/L porewater)
 	151  correct_$  = ' false'
 	160  DIM tracer$(4), exp_time(4), scale_y1$(4), scale_y2$(4), profile_y1$(4), profile_y2$(4)
@@ -219,9 +219,9 @@ Reading input data for simulation 2.
 	360  nfilt1 = 1               # number of cells in filter 1
 	370  nfilt2 = 1               # number of cells in filter 2
 	380  nclay = 11               # number of clay cells
-	390  f_free = 0.02           # fraction of free pore water (0.01 - 1)
-	400  f_DL_charge = 0.45       # fraction of CEC charge in electrical double layer
-	410  tort_n = -0.975           # exponent in Archie's law, found from HTO
+	390  f_free = 0.11             # fraction of free pore water (0.01 - 1)
+	400  f_DL_charge = 0.48       # fraction of CEC charge in electrical double layer
+	410  tort_n = -1.00           # exponent in Archie's law, found from HTO
 	420  G_clay = por_clay^tort_n # geometrical factor
 	430  interlayer_D$ = 'true'  # 'true' or 'false' for interlayer diffusion
 	440  G_IL = 1300               # geometrical factor for clay interlayers... the initial rise of Cs suggests stagnant water, see Appelo et al for the calculation
@@ -436,15 +436,15 @@ WARNING: USER_PUNCH: Headings count does not match number of calls to PUNCH.
 
                                        pH  =   7.600    
                                        pe  =  13.120      Equilibrium with O2(g)
-      Specific Conductance (µS/cm,  23°C)  = 29068
+      Specific Conductance (µS/cm,  23°C)  = 29069
                           Density (g/cm³)  =   1.01168
-                               Volume (L)  =   0.20146
-                        Viscosity (mPa s)  =   0.96933
+                               Volume (L)  =   0.20147
+                        Viscosity (mPa s)  =   0.96935
                         Activity of water  =   0.990
                  Ionic strength (mol/kgw)  =   3.633e-01
                        Mass of water (kg)  =   2.000e-01
-                    Total carbon (mol/kg)  =   4.808e-04
-                       Total CO2 (mol/kg)  =   4.808e-04
+                    Total carbon (mol/kg)  =   4.811e-04
+                       Total CO2 (mol/kg)  =   4.811e-04
                          Temperature (°C)  =  23.00
                   Electrical balance (eq)  =  -1.312e-04
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.10
@@ -460,26 +460,26 @@ WARNING: USER_PUNCH: Headings count does not match number of calls to PUNCH.
    OH-             5.188e-07   3.419e-07    -6.285    -6.466    -0.181     -3.26
    H+              3.237e-08   2.512e-08    -7.490    -7.600    -0.110      0.00
    H2O             5.551e+01   9.899e-01     1.744    -0.004     0.000     18.06
-C(4)          4.808e-04
-   HCO3-           3.732e-04   2.653e-04    -3.428    -3.576    -0.148     25.30
-   NaHCO3          3.141e-05   3.713e-05    -4.503    -4.430     0.073     31.75
-   CaHCO3+         3.053e-05   2.211e-05    -4.515    -4.655    -0.140      9.84
-   MgHCO3+         2.162e-05   1.458e-05    -4.665    -4.836    -0.171      5.70
-   CO2             1.470e-05   1.553e-05    -4.833    -4.809     0.024     34.33
-   CaCO3           4.764e-06   5.180e-06    -5.322    -5.286     0.036    -14.61
-   MgCO3           1.916e-06   2.083e-06    -5.718    -5.681     0.036    -17.09
-   CO3-2           1.860e-06   4.753e-07    -5.731    -6.323    -0.593     -1.75
-   SrHCO3+         6.993e-07   4.972e-07    -6.155    -6.303    -0.148     (0)  
-   KHCO3           1.203e-07   1.212e-07    -6.920    -6.916     0.003     41.01
-   SrCO3           3.451e-08   3.752e-08    -7.462    -7.426     0.036    -14.14
-   (CO2)2          3.810e-12   4.142e-12   -11.419   -11.383     0.036     68.67
+C(4)          4.811e-04
+   HCO3-           3.911e-04   2.781e-04    -3.408    -3.556    -0.148     25.30
+   NaHCO3          3.292e-05   3.892e-05    -4.483    -4.410     0.073     31.75
+   MgHCO3+         2.266e-05   1.528e-05    -4.645    -4.816    -0.171      5.70
+   CO2             1.541e-05   1.628e-05    -4.812    -4.788     0.024     34.33
+   CaHCO3+         9.133e-06   6.615e-06    -5.039    -5.179    -0.140    122.80
+   CaCO3           4.998e-06   5.434e-06    -5.301    -5.265     0.036    -14.61
+   MgCO3           2.008e-06   2.184e-06    -5.697    -5.661     0.036    -17.09
+   CO3-2           1.949e-06   4.981e-07    -5.710    -6.303    -0.593     -1.75
+   SrHCO3+         7.330e-07   5.211e-07    -6.135    -6.283    -0.148     (0)  
+   KHCO3           1.261e-07   1.271e-07    -6.899    -6.896     0.003     41.01
+   SrCO3           3.617e-08   3.932e-08    -7.442    -7.405     0.036    -14.14
+   (CO2)2          4.185e-12   4.551e-12   -11.378   -11.342     0.036     68.67
 Ca            2.580e-02
-   Ca+2            2.427e-02   6.744e-03    -1.615    -2.171    -0.556    -17.03
-   CaSO4           1.495e-03   1.625e-03    -2.825    -2.789     0.036      7.42
-   CaHCO3+         3.053e-05   2.211e-05    -4.515    -4.655    -0.140      9.84
-   CaCO3           4.764e-06   5.180e-06    -5.322    -5.286     0.036    -14.61
-   CaOH+           6.029e-08   4.411e-08    -7.220    -7.355    -0.136     (0)  
-   CaHSO4+         3.566e-10   2.609e-10    -9.448    -9.584    -0.136     (0)  
+   Ca+2            2.429e-02   6.749e-03    -1.615    -2.171    -0.556    -17.03
+   CaSO4           1.496e-03   1.626e-03    -2.825    -2.789     0.036      7.42
+   CaHCO3+         9.133e-06   6.615e-06    -5.039    -5.179    -0.140    122.80
+   CaCO3           4.998e-06   5.434e-06    -5.301    -5.265     0.036    -14.61
+   CaOH+           6.034e-08   4.414e-08    -7.219    -7.355    -0.136     (0)  
+   CaHSO4+         3.568e-10   2.610e-10    -9.448    -9.583    -0.136     (0)  
 Cl            3.000e-01
    Cl-             3.000e-01   2.018e-01    -0.523    -0.695    -0.172     18.53
    HCl             1.239e-09   1.768e-09    -8.907    -8.752     0.155     (0)  
@@ -489,50 +489,50 @@ Hto           1.140e-09
    Hto             1.140e-09   1.140e-09    -8.943    -8.943     0.000     (0)  
 K             1.610e-03
    K+              1.584e-03   1.057e-03    -2.800    -2.976    -0.176      9.40
-   KSO4-           2.634e-05   2.196e-05    -4.579    -4.658    -0.079     13.22
-   KHCO3           1.203e-07   1.212e-07    -6.920    -6.916     0.003     41.01
+   KSO4-           2.634e-05   2.195e-05    -4.579    -4.659    -0.079     13.22
+   KHCO3           1.261e-07   1.271e-07    -6.899    -6.896     0.003     41.01
 Mg            1.690e-02
-   Mg+2            1.548e-02   4.737e-03    -1.810    -2.324    -0.514    -20.64
-   MgSO4           1.371e-03   1.621e-03    -2.863    -2.790     0.073     -8.62
-   Mg(SO4)2-2      2.393e-05   7.622e-06    -4.621    -5.118    -0.497     27.97
-   MgHCO3+         2.162e-05   1.458e-05    -4.665    -4.836    -0.171      5.70
-   MgCO3           1.916e-06   2.083e-06    -5.718    -5.681     0.036    -17.09
-   MgOH+           7.695e-07   5.652e-07    -6.114    -6.248    -0.134     (0)  
+   Mg+2            1.548e-02   4.737e-03    -1.810    -2.325    -0.514    -20.64
+   MgSO4           1.371e-03   1.620e-03    -2.863    -2.790     0.073     -8.62
+   Mg(SO4)2-2      2.392e-05   7.620e-06    -4.621    -5.118    -0.497     27.97
+   MgHCO3+         2.266e-05   1.528e-05    -4.645    -4.816    -0.171      5.70
+   MgCO3           2.008e-06   2.184e-06    -5.697    -5.661     0.036    -17.09
+   MgOH+           7.694e-07   5.651e-07    -6.114    -6.248    -0.134     (0)  
 Na            2.400e-01
    Na+             2.347e-01   1.701e-01    -0.629    -0.769    -0.140     -0.85
-   NaSO4-          5.252e-03   3.746e-03    -2.280    -2.426    -0.147      2.97
-   NaHCO3          3.141e-05   3.713e-05    -4.503    -4.430     0.073     31.75
+   NaSO4-          5.251e-03   3.746e-03    -2.280    -2.426    -0.147      2.97
+   NaHCO3          3.292e-05   3.892e-05    -4.483    -4.410     0.073     31.75
    NaOH            5.351e-18   5.818e-18   -17.272   -17.235     0.036     (0)  
 O(0)          2.438e-04
    O2              1.219e-04   1.325e-04    -3.914    -3.878     0.036     30.24
 S(6)          1.410e-02
-   SO4-2           5.877e-03   1.376e-03    -2.231    -2.861    -0.631     32.28
-   NaSO4-          5.252e-03   3.746e-03    -2.280    -2.426    -0.147      2.97
-   CaSO4           1.495e-03   1.625e-03    -2.825    -2.789     0.036      7.42
-   MgSO4           1.371e-03   1.621e-03    -2.863    -2.790     0.073     -8.62
-   SrSO4           3.161e-05   3.437e-05    -4.500    -4.464     0.036     24.16
-   KSO4-           2.634e-05   2.196e-05    -4.579    -4.658    -0.079     13.22
-   Mg(SO4)2-2      2.393e-05   7.622e-06    -4.621    -5.118    -0.497     27.97
+   SO4-2           5.877e-03   1.376e-03    -2.231    -2.862    -0.631     32.29
+   NaSO4-          5.251e-03   3.746e-03    -2.280    -2.426    -0.147      2.97
+   CaSO4           1.496e-03   1.626e-03    -2.825    -2.789     0.036      7.42
+   MgSO4           1.371e-03   1.620e-03    -2.863    -2.790     0.073     -8.62
+   SrSO4           3.160e-05   3.436e-05    -4.500    -4.464     0.036     24.16
+   KSO4-           2.634e-05   2.195e-05    -4.579    -4.659    -0.079     13.22
+   Mg(SO4)2-2      2.392e-05   7.620e-06    -4.621    -5.118    -0.497     27.97
    HSO4-           4.398e-09   3.217e-09    -8.357    -8.493    -0.136     40.64
-   CaHSO4+         3.566e-10   2.609e-10    -9.448    -9.584    -0.136     (0)  
+   CaHSO4+         3.568e-10   2.610e-10    -9.448    -9.583    -0.136     (0)  
 Sr            5.050e-04
-   Sr+2            4.727e-04   1.312e-04    -3.325    -3.882    -0.557    -16.74
-   SrSO4           3.161e-05   3.437e-05    -4.500    -4.464     0.036     24.16
-   SrHCO3+         6.993e-07   4.972e-07    -6.155    -6.303    -0.148     (0)  
-   SrCO3           3.451e-08   3.752e-08    -7.462    -7.426     0.036    -14.14
-   SrOH+           3.781e-10   2.652e-10    -9.422    -9.576    -0.154     (0)  
+   Sr+2            4.726e-04   1.312e-04    -3.325    -3.882    -0.557    -16.74
+   SrSO4           3.160e-05   3.436e-05    -4.500    -4.464     0.036     24.16
+   SrHCO3+         7.330e-07   5.211e-07    -6.135    -6.283    -0.148     (0)  
+   SrCO3           3.617e-08   3.932e-08    -7.442    -7.405     0.036    -14.14
+   SrOH+           3.780e-10   2.652e-10    -9.422    -9.576    -0.154     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(296 K,   1 atm)
 
   Anhydrite        -0.78     -5.03   -4.26  CaSO4
-  Aragonite        -0.17     -8.49   -8.32  CaCO3
+  Aragonite        -0.15     -8.47   -8.32  CaCO3
   Arcanite         -6.91     -8.81   -1.91  K2SO4
-  Calcite          -0.03     -8.49   -8.47  CaCO3
+  Calcite          -0.01     -8.47   -8.47  CaCO3
   Celestite        -0.10     -6.74   -6.65  SrSO4
-  CO2(g)           -3.36     -4.81   -1.44  CO2
-  Dolomite         -0.09    -17.14  -17.05  CaMg(CO3)2
+  CO2(g)           -3.34     -4.79   -1.44  CO2
+  Dolomite         -0.05    -17.10  -17.05  CaMg(CO3)2
   Epsomite         -3.47     -5.22   -1.75  MgSO4:7H2O
   Gypsum           -0.46     -5.04   -4.58  CaSO4:2H2O
   H2(g)           -41.48    -44.58   -3.10  H2
@@ -542,7 +542,7 @@ Sr            5.050e-04
   Kieserite        -4.02     -5.19   -1.17  MgSO4:H2O
   Mirabilite       -3.12     -4.44   -1.33  Na2SO4:10H2O
   O2(g)            -1.00     -3.88   -2.88  O2	 Pressure   0.1 atm, phi 1.000
-  Strontianite     -0.94    -10.21   -9.27  SrCO3
+  Strontianite     -0.92    -10.18   -9.27  SrCO3
   Sylvite          -4.56     -3.67    0.89  KCl
   Thenardite       -4.11     -4.40   -0.29  Na2SO4
 
@@ -579,7 +579,7 @@ Reading input data for simulation 3.
 	 Fe(2) 0.0
 	 Alkalinity 0.476
 	SOLUTION 5
-	 water   1.3217e-05	
+	 water   7.2695e-05	
 	 pH 7.6
 	 pe 14 O2(g) -1.0
 	 temp 23
@@ -594,15 +594,15 @@ Reading input data for simulation 3.
 	 Alkalinity 0.476	
 	SURFACE 5
 	 equilibrate 5
-	 Su_ 3.8224e-04  5.2840e+05   6.6087e-04	
+	 Su_ 5.4363e-04  5.2840e+05   6.6087e-04	
 	 Su_ii 7.4371e-06	
 	 Su_fes 6.9841e-07	
-	 donnan 1.8546e-09 viscosity calc correct  false	
+	 donnan 1.6843e-09 viscosity calc correct  false	
 	EXCHANGE 5
 	 equilibrate 5
-	 X 4.6718e-04
+	 X 5.8893e-04
 	SOLUTION 6
-	 water   1.6259e-05	
+	 water   8.9423e-05	
 	 pH 7.6
 	 pe 14 O2(g) -1.0
 	 temp 23
@@ -617,15 +617,15 @@ Reading input data for simulation 3.
 	 Alkalinity 0.476	
 	SURFACE 6
 	 equilibrate 6
-	 Su_ 4.7019e-04  5.2840e+05   8.1293e-04	
+	 Su_ 6.6871e-04  5.2840e+05   8.1293e-04	
 	 Su_ii 9.1484e-06	
 	 Su_fes 8.5911e-07	
-	 donnan 1.8546e-09 viscosity calc correct  false	
+	 donnan 1.6843e-09 viscosity calc correct  false	
 	EXCHANGE 6
 	 equilibrate 6
-	 X 5.7468e-04
+	 X 7.2444e-04
 	SOLUTION 7
-	 water   1.9300e-05	
+	 water   1.0615e-04	
 	 pH 7.6
 	 pe 14 O2(g) -1.0
 	 temp 23
@@ -640,15 +640,15 @@ Reading input data for simulation 3.
 	 Alkalinity 0.476	
 	SURFACE 7
 	 equilibrate 7
-	 Su_ 5.5814e-04  5.2840e+05   9.6500e-04	
+	 Su_ 7.9380e-04  5.2840e+05   9.6500e-04	
 	 Su_ii 1.0860e-05	
 	 Su_fes 1.0198e-06	
-	 donnan 1.8546e-09 viscosity calc correct  false	
+	 donnan 1.6843e-09 viscosity calc correct  false	
 	EXCHANGE 7
 	 equilibrate 7
-	 X 6.8218e-04
+	 X 8.5995e-04
 	SOLUTION 8
-	 water   2.2341e-05	
+	 water   1.2288e-04	
 	 pH 7.6
 	 pe 14 O2(g) -1.0
 	 temp 23
@@ -663,15 +663,15 @@ Reading input data for simulation 3.
 	 Alkalinity 0.476	
 	SURFACE 8
 	 equilibrate 8
-	 Su_ 6.4610e-04  5.2840e+05   1.1171e-03	
+	 Su_ 9.1889e-04  5.2840e+05   1.1171e-03	
 	 Su_ii 1.2571e-05	
 	 Su_fes 1.1805e-06	
-	 donnan 1.8546e-09 viscosity calc correct  false	
+	 donnan 1.6843e-09 viscosity calc correct  false	
 	EXCHANGE 8
 	 equilibrate 8
-	 X 7.8967e-04
+	 X 9.9547e-04
 	SOLUTION 9
-	 water   2.5383e-05	
+	 water   1.3960e-04	
 	 pH 7.6
 	 pe 14 O2(g) -1.0
 	 temp 23
@@ -686,15 +686,15 @@ Reading input data for simulation 3.
 	 Alkalinity 0.476	
 	SURFACE 9
 	 equilibrate 9
-	 Su_ 7.3405e-04  5.2840e+05   1.2691e-03	
+	 Su_ 1.0440e-03  5.2840e+05   1.2691e-03	
 	 Su_ii 1.4282e-05	
 	 Su_fes 1.3412e-06	
-	 donnan 1.8546e-09 viscosity calc correct  false	
+	 donnan 1.6843e-09 viscosity calc correct  false	
 	EXCHANGE 9
 	 equilibrate 9
-	 X 8.9717e-04
+	 X 1.1310e-03
 	SOLUTION 10
-	 water   2.8424e-05	
+	 water   1.5633e-04	
 	 pH 7.6
 	 pe 14 O2(g) -1.0
 	 temp 23
@@ -709,15 +709,15 @@ Reading input data for simulation 3.
 	 Alkalinity 0.476	
 	SURFACE 10
 	 equilibrate 10
-	 Su_ 8.2200e-04  5.2840e+05   1.4212e-03	
+	 Su_ 1.1691e-03  5.2840e+05   1.4212e-03	
 	 Su_ii 1.5994e-05	
 	 Su_fes 1.5019e-06	
-	 donnan 1.8546e-09 viscosity calc correct  false	
+	 donnan 1.6843e-09 viscosity calc correct  false	
 	EXCHANGE 10
 	 equilibrate 10
-	 X 1.0047e-03
+	 X 1.2665e-03
 	SOLUTION 11
-	 water   3.1465e-05	
+	 water   1.7306e-04	
 	 pH 7.6
 	 pe 14 O2(g) -1.0
 	 temp 23
@@ -732,15 +732,15 @@ Reading input data for simulation 3.
 	 Alkalinity 0.476	
 	SURFACE 11
 	 equilibrate 11
-	 Su_ 9.0996e-04  5.2840e+05   1.5733e-03	
+	 Su_ 1.2942e-03  5.2840e+05   1.5733e-03	
 	 Su_ii 1.7705e-05	
 	 Su_fes 1.6626e-06	
-	 donnan 1.8546e-09 viscosity calc correct  false	
+	 donnan 1.6843e-09 viscosity calc correct  false	
 	EXCHANGE 11
 	 equilibrate 11
-	 X 1.1122e-03
+	 X 1.4020e-03
 	SOLUTION 12
-	 water   3.4507e-05	
+	 water   1.8979e-04	
 	 pH 7.6
 	 pe 14 O2(g) -1.0
 	 temp 23
@@ -755,15 +755,15 @@ Reading input data for simulation 3.
 	 Alkalinity 0.476	
 	SURFACE 12
 	 equilibrate 12
-	 Su_ 9.9791e-04  5.2840e+05   1.7253e-03	
+	 Su_ 1.4192e-03  5.2840e+05   1.7253e-03	
 	 Su_ii 1.9416e-05	
 	 Su_fes 1.8233e-06	
-	 donnan 1.8546e-09 viscosity calc correct  false	
+	 donnan 1.6843e-09 viscosity calc correct  false	
 	EXCHANGE 12
 	 equilibrate 12
-	 X 1.2197e-03
+	 X 1.5375e-03
 	SOLUTION 13
-	 water   3.7548e-05	
+	 water   2.0651e-04	
 	 pH 7.6
 	 pe 14 O2(g) -1.0
 	 temp 23
@@ -778,15 +778,15 @@ Reading input data for simulation 3.
 	 Alkalinity 0.476	
 	SURFACE 13
 	 equilibrate 13
-	 Su_ 1.0859e-03  5.2840e+05   1.8774e-03	
+	 Su_ 1.5443e-03  5.2840e+05   1.8774e-03	
 	 Su_ii 2.1127e-05	
 	 Su_fes 1.9840e-06	
-	 donnan 1.8546e-09 viscosity calc correct  false	
+	 donnan 1.6843e-09 viscosity calc correct  false	
 	EXCHANGE 13
 	 equilibrate 13
-	 X 1.3272e-03
+	 X 1.6730e-03
 	SOLUTION 14
-	 water   4.0589e-05	
+	 water   2.2324e-04	
 	 pH 7.6
 	 pe 14 O2(g) -1.0
 	 temp 23
@@ -801,15 +801,15 @@ Reading input data for simulation 3.
 	 Alkalinity 0.476	
 	SURFACE 14
 	 equilibrate 14
-	 Su_ 1.1738e-03  5.2840e+05   2.0295e-03	
+	 Su_ 1.6694e-03  5.2840e+05   2.0295e-03	
 	 Su_ii 2.2839e-05	
 	 Su_fes 2.1448e-06	
-	 donnan 1.8546e-09 viscosity calc correct  false	
+	 donnan 1.6843e-09 viscosity calc correct  false	
 	EXCHANGE 14
 	 equilibrate 14
-	 X 1.4347e-03
+	 X 1.8085e-03
 	SOLUTION 15
-	 water   4.3631e-05	
+	 water   2.3997e-04	
 	 pH 7.6
 	 pe 14 O2(g) -1.0
 	 temp 23
@@ -824,13 +824,13 @@ Reading input data for simulation 3.
 	 Alkalinity 0.476	
 	SURFACE 15
 	 equilibrate 15
-	 Su_ 1.2618e-03  5.2840e+05   2.1815e-03	
+	 Su_ 1.7945e-03  5.2840e+05   2.1815e-03	
 	 Su_ii 2.4550e-05	
 	 Su_fes 2.3055e-06	
-	 donnan 1.8546e-09 viscosity calc correct  false	
+	 donnan 1.6843e-09 viscosity calc correct  false	
 	EXCHANGE 15
 	 equilibrate 15
-	 X 1.5422e-03
+	 X 1.9441e-03
 	SOLUTION 16
 	 water   5.0266e-03	
 	 pH 7.6
@@ -879,29 +879,29 @@ Reading input data for simulation 3.
 	MIX 3
 	           4  6.6932e-04	
 	MIX 4
-	           5  2.0070e-04	
+	           5  1.9357e-04	
 	MIX 5
-	           6  1.6165e-04	
+	           6  1.5439e-04	
 	MIX 6
-	           7  1.9501e-04	
+	           7  1.8625e-04	
 	MIX 7
-	           8  2.2837e-04	
+	           8  2.1811e-04	
 	MIX 8
-	           9  2.6173e-04	
+	           9  2.4997e-04	
 	MIX 9
-	          10  2.9509e-04	
+	          10  2.8183e-04	
 	MIX 10
-	          11  3.2845e-04	
+	          11  3.1369e-04	
 	MIX 11
-	          12  3.6180e-04	
+	          12  3.4555e-04	
 	MIX 12
-	          13  3.9516e-04	
+	          13  3.7741e-04	
 	MIX 13
-	          14  4.2852e-04	
+	          14  4.0927e-04	
 	MIX 14
-	          15  4.6188e-04	
+	          15  4.4113e-04	
 	MIX 15
-	          16  7.9394e-04	
+	          16  7.6509e-04	
 	MIX 16
 	          17  4.2533e-03	        
 	END	  
@@ -913,7 +913,7 @@ Reading input data for simulation 3.
 	 bcond 1 2
 	 stagnant 15	
 	 timest   1.5429e+03	
-	 multi_d true   2.5000e-09  1.5900e-01 0.0 9.7500e-01	
+	 multi_d true   2.5000e-09  1.5900e-01 0.0 1	
 	 interlayer_d true 0.001 0.0 1300	
 	 punch_frequency 14
 	 punch_cells 17	
@@ -939,3 +939,7 @@ Calculating transport: 1 (mobile) cells, 1120 shifts, 1 mixruns...
 
 
 	END
+--------------------------------
+End of Run after 54.706 Seconds.
+--------------------------------
+
diff --git a/radial b/radial
index dde9f8dc..813fce04 100644
--- a/radial
+++ b/radial
@@ -9,137 +9,137 @@ SOLUTION 4; -water   1.3963e-03
 	
 
 # cells in Opalinus Clay...	
-SOLUTION 5; -water   1.3217e-05	
+SOLUTION 5; -water   7.2695e-05	
  pH 7.6; pe 14 O2(g) -1.0; temp 23
  Na 240; K 1.61; Mg 16.9; Ca 25.8; Sr 0.505
  Cl 300; S(6) 14.1; Fe(2) 0.0; Alkalinity 0.476	
 SURFACE 5; -equil 5;	
- Su_ 3.8224e-04  5.2840e+05   6.6087e-04	
+ Su_ 5.4363e-04  5.2840e+05   6.6087e-04	
  Su_ii 7.4371e-06	
  Su_fes 6.9841e-07	
- -Donnan 1.8546e-09 viscosity calc correct  false	
+ -Donnan 1.6843e-09 viscosity calc correct  false	
 EXCHANGE 5; -equil 5;	
- X 4.6718e-04
+ X 5.8893e-04
 	
-SOLUTION 6; -water   1.6259e-05	
+SOLUTION 6; -water   8.9423e-05	
  pH 7.6; pe 14 O2(g) -1.0; temp 23
  Na 240; K 1.61; Mg 16.9; Ca 25.8; Sr 0.505
  Cl 300; S(6) 14.1; Fe(2) 0.0; Alkalinity 0.476	
 SURFACE 6; -equil 6;	
- Su_ 4.7019e-04  5.2840e+05   8.1293e-04	
+ Su_ 6.6871e-04  5.2840e+05   8.1293e-04	
  Su_ii 9.1484e-06	
  Su_fes 8.5911e-07	
- -Donnan 1.8546e-09 viscosity calc correct  false	
+ -Donnan 1.6843e-09 viscosity calc correct  false	
 EXCHANGE 6; -equil 6;	
- X 5.7468e-04
+ X 7.2444e-04
 	
-SOLUTION 7; -water   1.9300e-05	
+SOLUTION 7; -water   1.0615e-04	
  pH 7.6; pe 14 O2(g) -1.0; temp 23
  Na 240; K 1.61; Mg 16.9; Ca 25.8; Sr 0.505
  Cl 300; S(6) 14.1; Fe(2) 0.0; Alkalinity 0.476	
 SURFACE 7; -equil 7;	
- Su_ 5.5814e-04  5.2840e+05   9.6500e-04	
+ Su_ 7.9380e-04  5.2840e+05   9.6500e-04	
  Su_ii 1.0860e-05	
  Su_fes 1.0198e-06	
- -Donnan 1.8546e-09 viscosity calc correct  false	
+ -Donnan 1.6843e-09 viscosity calc correct  false	
 EXCHANGE 7; -equil 7;	
- X 6.8218e-04
+ X 8.5995e-04
 	
-SOLUTION 8; -water   2.2341e-05	
+SOLUTION 8; -water   1.2288e-04	
  pH 7.6; pe 14 O2(g) -1.0; temp 23
  Na 240; K 1.61; Mg 16.9; Ca 25.8; Sr 0.505
  Cl 300; S(6) 14.1; Fe(2) 0.0; Alkalinity 0.476	
 SURFACE 8; -equil 8;	
- Su_ 6.4610e-04  5.2840e+05   1.1171e-03	
+ Su_ 9.1889e-04  5.2840e+05   1.1171e-03	
  Su_ii 1.2571e-05	
  Su_fes 1.1805e-06	
- -Donnan 1.8546e-09 viscosity calc correct  false	
+ -Donnan 1.6843e-09 viscosity calc correct  false	
 EXCHANGE 8; -equil 8;	
- X 7.8967e-04
+ X 9.9547e-04
 	
-SOLUTION 9; -water   2.5383e-05	
+SOLUTION 9; -water   1.3960e-04	
  pH 7.6; pe 14 O2(g) -1.0; temp 23
  Na 240; K 1.61; Mg 16.9; Ca 25.8; Sr 0.505
  Cl 300; S(6) 14.1; Fe(2) 0.0; Alkalinity 0.476	
 SURFACE 9; -equil 9;	
- Su_ 7.3405e-04  5.2840e+05   1.2691e-03	
+ Su_ 1.0440e-03  5.2840e+05   1.2691e-03	
  Su_ii 1.4282e-05	
  Su_fes 1.3412e-06	
- -Donnan 1.8546e-09 viscosity calc correct  false	
+ -Donnan 1.6843e-09 viscosity calc correct  false	
 EXCHANGE 9; -equil 9;	
- X 8.9717e-04
+ X 1.1310e-03
 	
-SOLUTION 10; -water   2.8424e-05	
+SOLUTION 10; -water   1.5633e-04	
  pH 7.6; pe 14 O2(g) -1.0; temp 23
  Na 240; K 1.61; Mg 16.9; Ca 25.8; Sr 0.505
  Cl 300; S(6) 14.1; Fe(2) 0.0; Alkalinity 0.476	
 SURFACE 10; -equil 10;	
- Su_ 8.2200e-04  5.2840e+05   1.4212e-03	
+ Su_ 1.1691e-03  5.2840e+05   1.4212e-03	
  Su_ii 1.5994e-05	
  Su_fes 1.5019e-06	
- -Donnan 1.8546e-09 viscosity calc correct  false	
+ -Donnan 1.6843e-09 viscosity calc correct  false	
 EXCHANGE 10; -equil 10;	
- X 1.0047e-03
+ X 1.2665e-03
 	
-SOLUTION 11; -water   3.1465e-05	
+SOLUTION 11; -water   1.7306e-04	
  pH 7.6; pe 14 O2(g) -1.0; temp 23
  Na 240; K 1.61; Mg 16.9; Ca 25.8; Sr 0.505
  Cl 300; S(6) 14.1; Fe(2) 0.0; Alkalinity 0.476	
 SURFACE 11; -equil 11;	
- Su_ 9.0996e-04  5.2840e+05   1.5733e-03	
+ Su_ 1.2942e-03  5.2840e+05   1.5733e-03	
  Su_ii 1.7705e-05	
  Su_fes 1.6626e-06	
- -Donnan 1.8546e-09 viscosity calc correct  false	
+ -Donnan 1.6843e-09 viscosity calc correct  false	
 EXCHANGE 11; -equil 11;	
- X 1.1122e-03
+ X 1.4020e-03
 	
-SOLUTION 12; -water   3.4507e-05	
+SOLUTION 12; -water   1.8979e-04	
  pH 7.6; pe 14 O2(g) -1.0; temp 23
  Na 240; K 1.61; Mg 16.9; Ca 25.8; Sr 0.505
  Cl 300; S(6) 14.1; Fe(2) 0.0; Alkalinity 0.476	
 SURFACE 12; -equil 12;	
- Su_ 9.9791e-04  5.2840e+05   1.7253e-03	
+ Su_ 1.4192e-03  5.2840e+05   1.7253e-03	
  Su_ii 1.9416e-05	
  Su_fes 1.8233e-06	
- -Donnan 1.8546e-09 viscosity calc correct  false	
+ -Donnan 1.6843e-09 viscosity calc correct  false	
 EXCHANGE 12; -equil 12;	
- X 1.2197e-03
+ X 1.5375e-03
 	
-SOLUTION 13; -water   3.7548e-05	
+SOLUTION 13; -water   2.0651e-04	
  pH 7.6; pe 14 O2(g) -1.0; temp 23
  Na 240; K 1.61; Mg 16.9; Ca 25.8; Sr 0.505
  Cl 300; S(6) 14.1; Fe(2) 0.0; Alkalinity 0.476	
 SURFACE 13; -equil 13;	
- Su_ 1.0859e-03  5.2840e+05   1.8774e-03	
+ Su_ 1.5443e-03  5.2840e+05   1.8774e-03	
  Su_ii 2.1127e-05	
  Su_fes 1.9840e-06	
- -Donnan 1.8546e-09 viscosity calc correct  false	
+ -Donnan 1.6843e-09 viscosity calc correct  false	
 EXCHANGE 13; -equil 13;	
- X 1.3272e-03
+ X 1.6730e-03
 	
-SOLUTION 14; -water   4.0589e-05	
+SOLUTION 14; -water   2.2324e-04	
  pH 7.6; pe 14 O2(g) -1.0; temp 23
  Na 240; K 1.61; Mg 16.9; Ca 25.8; Sr 0.505
  Cl 300; S(6) 14.1; Fe(2) 0.0; Alkalinity 0.476	
 SURFACE 14; -equil 14;	
- Su_ 1.1738e-03  5.2840e+05   2.0295e-03	
+ Su_ 1.6694e-03  5.2840e+05   2.0295e-03	
  Su_ii 2.2839e-05	
  Su_fes 2.1448e-06	
- -Donnan 1.8546e-09 viscosity calc correct  false	
+ -Donnan 1.6843e-09 viscosity calc correct  false	
 EXCHANGE 14; -equil 14;	
- X 1.4347e-03
+ X 1.8085e-03
 	
-SOLUTION 15; -water   4.3631e-05	
+SOLUTION 15; -water   2.3997e-04	
  pH 7.6; pe 14 O2(g) -1.0; temp 23
  Na 240; K 1.61; Mg 16.9; Ca 25.8; Sr 0.505
  Cl 300; S(6) 14.1; Fe(2) 0.0; Alkalinity 0.476	
 SURFACE 15; -equil 15;	
- Su_ 1.2618e-03  5.2840e+05   2.1815e-03	
+ Su_ 1.7945e-03  5.2840e+05   2.1815e-03	
  Su_ii 2.4550e-05	
  Su_fes 2.3055e-06	
- -Donnan 1.8546e-09 viscosity calc correct  false	
+ -Donnan 1.6843e-09 viscosity calc correct  false	
 EXCHANGE 15; -equil 15;	
- X 1.5422e-03
+ X 1.9441e-03
 	
 
 # tracer-out filter cells...	
@@ -170,18 +170,18 @@ END
 
 # mixing factors...	
 MIX 3;           4  6.6932e-04	
-MIX 4;           5  2.0070e-04	
-MIX 5;           6  1.6165e-04	
-MIX 6;           7  1.9501e-04	
-MIX 7;           8  2.2837e-04	
-MIX 8;           9  2.6173e-04	
-MIX 9;          10  2.9509e-04	
-MIX 10;          11  3.2845e-04	
-MIX 11;          12  3.6180e-04	
-MIX 12;          13  3.9516e-04	
-MIX 13;          14  4.2852e-04	
-MIX 14;          15  4.6188e-04	
-MIX 15;          16  7.9394e-04	
+MIX 4;           5  1.9357e-04	
+MIX 5;           6  1.5439e-04	
+MIX 6;           7  1.8625e-04	
+MIX 7;           8  2.1811e-04	
+MIX 8;           9  2.4997e-04	
+MIX 9;          10  2.8183e-04	
+MIX 10;          11  3.1369e-04	
+MIX 11;          12  3.4555e-04	
+MIX 12;          13  3.7741e-04	
+MIX 13;          14  4.0927e-04	
+MIX 14;          15  4.4113e-04	
+MIX 15;          16  7.6509e-04	
 MIX 16;          17  4.2533e-03	        
 END	  
 TRANSPORT	
@@ -189,7 +189,7 @@ TRANSPORT
  -shifts 1120	
  -flow diff; -cells 1; -bcon 1 2; -stag 15	
  -time   1.5429e+03	
- -multi_D true   2.5000e-09  1.5900e-01 0.0 9.7500e-01	
+ -multi_D true   2.5000e-09  1.5900e-01 0.0 1	
  -interlayer_D true 0.001 0.0 1300	
  -punch_fr 14; -punch_c 17	
 USER_GRAPH 1 Example 21

From 017185a7b26a90c83deb7ed402f570c5d0f51f70 Mon Sep 17 00:00:00 2001
From: David Parkhurst <dlparkhurst@gmail.com>
Date: Thu, 9 May 2024 12:35:17 -0600
Subject: [PATCH 155/384] Tony updates to phreeqc_rates.dat. Added
 albite_rates. Copy/paste error in read.cpp

---
 phreeqc_rates.dat | 355 ++++++++++++++++++++++++++++++++++++++++++++--
 1 file changed, 344 insertions(+), 11 deletions(-)

diff --git a/phreeqc_rates.dat b/phreeqc_rates.dat
index 97fb40f1..787c3083 100644
--- a/phreeqc_rates.dat
+++ b/phreeqc_rates.dat
@@ -1,4 +1,4 @@
-# PHREEQC.DAT for calculating temperature and pressure dependence of reactions, and the specific conductance and viscosity of the solution. Based on:
+# PHREEQC.DAT for calculating temperature and pressure dependence of reactions, and the specific conductance and viscosity of the solution. Augmented with kinetic rates for minerals from compilations. Based on:
 #   diffusion coefficients and molal volumina of aqueous species, solubility and volume of minerals, and critical temperatures and pressures of gases in Peng-Robinson's EOS.
 # Details are given at the end of this file.
 
@@ -1897,24 +1897,27 @@ Pyrolusite
 #
 #  Additional definition of PHASES, RATE parameters, and RATES examples
 #
-#  RATE_PARAMETERS_PK has parameters from Palandri and Kharaka (2004).
+#  RATE_PARAMETERS_PK has parameters from Palandri and Kharaka (2004). A compilation of rate parameters of water-mineral interaction kinetics for application to geochemical modeling. USGS Open-File Report 2004-1068.
 #
-#  RATE_PARAMETERS_SVD has two examples from Sverdrup, Oelkers, Lampa,  
-#  Belyazid, Kurz, and Akselsson (2019).
+#  RATE_PARAMETERS_SVD has two examples from Sverdrup, Oelkers, Lampa, Belyazid, Kurz, and Akselsson (2019). Reviews and Syntheses: weathering of silicate minerals in soils and watersheds: parameterization of the weathering kinetics module in the PROFILE and ForSAFE models. Biogeosciences Discuss. 1-58.
 #
-#  RATE_PARAMETERS_HERMANSKA has parameters from Hermanska, Voigt, Marieni, 
-#  Declercq, and Oelkers (2023).
+#  RATE_PARAMETERS_HERMANSKA has parameters from Hermanska, Voigt, Marieni, Declercq, and Oelkers (2022, 2023). A comprehensive and internally consistent mineral dissolution rate database: Part I: Primary silicate minerals and glasses. Chemical Geology, 597, p.120807, Part II: Secondary silicate minerals. Chemical Geology, p.121632.
+
 #
-#  Example RATES definitions include
+#  Example RATES definitions and input files with KINETICS show the application in
 #  Albite_PK # Palandri and Kharaka
 #  Albite_Svd # Sverdrup
-#  Albite_Hermanska # 
+#  Albite_Hermanska
+#  Calcite_PK # Palandri and Kharaka
+#  Calcite # Plummer, Wigley, Parkhurst 1978, AJS 278, 179-216.
 #  Quartz_PK # Palandri and Kharaka
 #  Quartz_Svd # Sverdrup
 #  Quartz_Hermanska # 
 #  Quartz_Rimstidt_Barnes
+#  Montmorillonite # Na, K, Mg, Ca exchange, Hermanska rate for the TOT layer
 #
 PHASES # defined for formulas and affinities of kinetic (mostly) dissolving minerals
+#        Unless noted otherwise, data from ThermoddemV1.10_15Dec2020.dat.
 Actinolite # Hornblende, Ferroactinolite
 Ca2(Mg2.25Fe2.5Al0.25)(Si7.75Al0.25)O22(OH)2 + 15H+ + 7H2O = 0.500Al+3 + 2Ca+2 + 2.500Fe+2 + 2.250Mg+2 + 7.750H4SiO4
      log_k     7.128
@@ -2610,9 +2613,18 @@ Albite_Hermanska #
 40 SAVE area * rate * affinity * TIME
 -end 
 #
+# Example RATES definition for Calcite
+#
+Calcite_PK # Palandri and Kharaka, 2004
+5  REM PARMS: 1 affinity, 2 m^2/mol, 3 roughness, 4 exponent
+10 if parm(1) = 1 then affinity = 1 else affinity = 1 - SR("calcite") : if affinity < parm(1) then SAVE 0 : END
+20 rate = RATE_PK("calcite")
+30 IF M > 0 THEN area = M * parm(2) * parm(3) * (M/M0)^parm(4) ELSE area = 0
+40 SAVE area * rate * affinity * TIME
+-end 
+#
 # Example RATES definitions for Quartz
 #
-RATES
 Quartz_PK # Palandri and Kharaka, 2004
 5  REM PARMS: 1 affinity, 2 m^2/mol, 3 roughness, 4 exponent
 10 if parm(1) = 1 then affinity = 1 else affinity = 1 - SR("Quartz") : if affinity < parm(1) then SAVE 0 : END
@@ -2645,8 +2657,329 @@ Quartz_Rimstidt_Barnes
 30 IF M > 0 THEN area = M * parm(2) * parm(3) * (M/M0)^parm(4) ELSE area = 0
 40 SAVE area * rate * affinity * TIME
 -end
-
+#
+# Example RATES definition for Montmorillonite, a solid solution with exchangeable cations reacting fast; their ratios are related to the changing solution composition and their amounts are connected to the kinetic reacting TOT layer.
+#
+# The affinity is related to a solid soution member, given by the fraction of the exchangeable cation (here Na+). The exchange species are defined in the (example) input file, below.
+#
+Montmorillonite
+5  REM PARMS: 1 affinity, 2 m^2/mol, 3 roughness, 4 exponent
+7  f_Na = (mol("Na0.34X_montm_mg") / tot("X_montm_mg"))
+# 7  f_Na = (mol("NaX") / tot("X")) # when running with the default X exchange
+10 if parm(1) = 1 then affinity = 1 else affinity = 1 - SR("Montmorillonite(MgNa)") / f_Na
+20 rate = RATE_HERMANSKA("Montmorillonite") / f_Na
+30 IF M > 0 THEN area = M * parm(2) * parm(3) * (M/M0)^parm(4) ELSE area = 0
+40 SAVE area * rate * affinity * TIME
+-end 
 END
+
+# Example input files for KINETICS calculations
+#
+# compare Albite kinetics using rates from the compilations
+# =========================================================
+
+# KINETICS 1
+# Albite_PK
+# -formula NaAlSi3O8; -parms  0  1  1  0.67
+# -m0 1; -time 1 # default
+# END
+
+# SOLUTION 1
+# PHASES 
+  # Fix_pH; H+ = H+ 
+  # LiBr; LiBr = Li+ + Br-; -log_k -20  # (very) unsoluble phase with base cation and acid anion, permits to use HBr or LiOH as reactant 
+# SELECTED_OUTPUT 1
+        # -file kinetic_rates_pH.inc 
+        # -reset false 
+# USER_PUNCH 1    # write out the pH's to equilibrate... 
+        # 10 FOR i = 0 to 14 STEP 0.5
+        # 20      punch EOL$ + 'USE solution 1' 
+        # 30      punch EOL$ + 'EQUILIBRIUM_PHASES 1' 
+        # 40      punch EOL$ + ' LiBr' 
+        # 50      punch EOL$ + ' Fix_pH ' + TRIM(STR$(-i)) + ' LiOH 10' # ...or HBr as reactant 
+        # 60      punch EOL$ + 'USE kinetics 1' 
+        # 70      punch EOL$ + 'END' 
+        # 80 NEXT i 
+# END 
+
+# PRINT; -reset false
+# SELECTED_OUTPUT 1; -active false
+# USER_GRAPH 1; -headings pH Palandri
+# -axis_titles  pH "log10(initial rate / (mol / m2 / s))"
+# -axis_scale x_axis 0 14
+# 10 graph_x -la("H+")
+# 20 graph_sy log10(tot("Al"))
+# INCLUDE$ kinetic_rates_pH.inc 
+# END
+
+# KINETICS 1
+# Albite_Svd
+# -formula NaAlSi3O8; -parms  0  1  20  0.67 # roughness = 20
+# USER_GRAPH 1; -headings pH Sverdup*20
+# INCLUDE$ kinetic_rates_pH.inc
+# END
+
+# KINETICS 1
+# Albite
+# -formula NaAlSi3O8; -parms  1  20 # roughness = 20
+# USER_GRAPH 1; -headings pH Sverdup`95*20
+# INCLUDE$ kinetic_rates_pH.inc
+# END
+
+# KINETICS 1
+# Albite_Hermanska
+# -formula NaAlSi3O8; -parms  0  1  1  0.67
+# USER_GRAPH 1; -headings pH Hermanska
+# INCLUDE$ kinetic_rates_pH.inc
+# END
+
+# USE solution 1
+# REACTION_TEMPERATURE 1; 25 25 in 21
+# USER_GRAPH 1; -headings Albite_data 
+# 10 data 1.1, 2.05, 2.45, 2.9, 3, 3.5, 4.1, 5.1, 5.35, 5.47, 5.63, 5.63, 5.73, 7.73, 9.95, 9.95, 9.95, 10.6, 11.2, 11.55, 12.3
+# 20 data -10.25, -10.55, -10.82, -11.25, -11.1, -11.4, -11.47, -11.82, -11.75, -11.65, -11.83, -11.92, -11.92, -11.83, -10.97, -11.05, -11.13, -10.95, -10.55, -10.6, -10.38 # Chou, L., Wollast, R., 1985. Steady-state kinetics and dissolution mechanisms of albite. Am. J. Sci. 285, 963�993.
+# 30 restore 10 : dim ph(21) : for i = 1 to step_no : read ph(i) : next i
+# 40 restore 20 : dim lk(21) : for i = 1 to step_no : read lk(i) : next i
+# 50 i = step_no : plot_xy ph(i), lk(i), line_width = 0, color = Black, y_axis = 2, symbol_size = 10, symbol = Circle
+# END
+
+# compare rates for calcite dissolution
+# =====================================
+
+# USER_GRAPH 1; -active false
+
+# SOLUTION 1
+# pH 7 charge; C(4) 1 CO2(g) -2.5
+# KINETICS 1
+# calcite_PK
+# -formula CaCO3; -parms  0  1e-2  1  0.67
+# -time 0.1 10*1 hour
+# INCREMENTAL_REACTIONS true
+# USER_GRAPH 2; -headings h Palandri_SI(CO2_g).=.-2.5
+# -axis_titles "time / hours" "Calcite dissolved / (mmol/kgw)"
+# 10 graph_x total_time / 3600 : graph_sy tot("Ca") * 1e3
+# END
+
+# USE solution 1
+# KINETICS 1
+# Calcite
+# -parms  1e2  0.67  # cm^2/mol calcite, exp factor
+# -time  0.1 10*1 hour
+# USER_GRAPH 2; -headings h Plummer.Wigley.Parkhurst
+# END
+
+# SOLUTION 1
+# pH 7 charge; C(4) 1 CO2(g) -1.5
+# KINETICS 1
+# calcite_PK
+# -formula CaCO3
+# -parms  0  1e-2  1  0.67
+# -time 0.1 10*1 hour
+# USER_GRAPH 2; -headings h Palandri_SI(CO2_g).=.-1.5
+# END
+
+# USE solution 1
+# KINETICS 1
+# Calcite
+# -parms  1e2  0.67
+# -time  0.1 10*1 hour
+# USER_GRAPH 2; -headings h Plummer.Wigley.Parkhurst
+# END
+
+# compare rates for quartz dissolution
+# =====================================
+
+# USER_GRAPH 2; -active false
+# SOLUTION 1
+# pH 7 charge
+# KINETICS 1
+# Quartz_PK
+# -formula SiO2
+# -parms  0  6  1  0.67
+# -time 0.1 10*1 year
+# INCREMENTAL_REACTIONS true
+# USER_GRAPH 3; -headings h Palandri
+# -axis_titles "time / years" "Quartz dissolved / (mmol/kgw)"
+# 10 graph_x total_time / 3.15e7 : graph_sy tot("Si") * 1e3
+# END
+
+# USE solution 1
+# KINETICS 1
+# Quartz_Hermanska
+# -formula SiO2
+# -parms  0  6  1  0.67
+# -time 0.1 10*1 year
+# USER_GRAPH 3
+# -headings H Hermanska
+# END
+
+# USE solution 1
+# KINETICS 1
+# Quartz_Svd
+# -formula SiO2
+# -parms  0  6  1  0.67
+# -time 0.1 10*1 year
+# USER_GRAPH 3
+# -headings H Sverdup
+# END
+
+# USE solution 1
+# KINETICS 1
+# Quartz_Rimstidt_Barnes
+# -formula SiO2
+# -parms  0  6  1  0.67
+# -time 0.1 10*1 year
+# USER_GRAPH 3
+# -headings H Rimstidt.et.al
+# END
+
+# SOLUTION 1
+# pH 7 charge; Na 30; Cl 30
+# KINETICS 1
+# Quartz_Svd
+# -formula SiO2
+# -parms  0  6  1  0.67
+# -time 0.1 10*1 year
+# USER_GRAPH 3
+# -headings H Sverdup_NaCl
+# END
+
+# USE solution 1
+# KINETICS 1
+# Quartz_Rimstidt_Barnes
+# -formula SiO2
+# -parms  0  6  1  0.67
+# -time 0.1 10*1 year
+# USER_GRAPH 3
+# -headings H Rimstidt.et.al._NaCl
+# END
+
+# Example input file for calculating montmorillonite dissolution
+# ==============================================================
+
+# USER_GRAPH 3; -active false
+
+# EXCHANGE_MASTER_SPECIES
+# X_montm_mg   X_montm_mg-0.34
+# EXCHANGE_SPECIES
+# # The Gapon formulation is easiest...
+              # X_montm_mg-0.34 =  X_montm_mg-0.34
+# 0.34 Na+  +   X_montm_mg-0.34 = Na0.34X_montm_mg; log_k -3.411 #  0     # 
+# 0.34 K+   +   X_montm_mg-0.34 =  K0.34X_montm_mg; log_k -2.830 #  0.581 # 
+# 0.17 Mg+2 +   X_montm_mg-0.34 = Mg0.17X_montm_mg; log_k -3.708 # -0.297 # 
+# 0.17 Ca+2 +   X_montm_mg-0.34 = Ca0.17X_montm_mg; log_k -4.222 # -0.811 # 
+
+# # # The divalent cations have rather low log_k, cf. A&P, p.254, log_k Ca0.5X ~ log_k KX
+# # # uncomment the following lines to see the effect...
+# # 0.17 Mg+2 +   X_montm_mg-0.34 = Mg0.17X_montm_mg; log_k -2.73
+# # 0.17 Ca+2 +   X_montm_mg-0.34 = Ca0.17X_montm_mg; log_k -2.83
+# # # also adapt the log_k`s of the solids...
+# # PHASES
+# # Montmorillonite(MgMg)
+# # Mg0.17Mg0.34Al1.66Si4O10(OH)2 + 6H+ + 4H2O = 1.660Al+3 + 0.510Mg+2 + 4H4SiO4
+     # # log_k     2.73
+# # Montmorillonite(MgCa)
+# # Ca0.17Mg0.34Al1.66Si4O10(OH)2 + 6H+ + 4H2O = 1.660Al+3 + 0.170Ca+2 + 0.340Mg+2 + 4H4SiO4
+     # # log_k     2.83
+
+# # # The divalent cations can be defined with the Gaines-Thomas convention...
+# # EXCHANGE_SPECIES
+# # # undefine the previous set...
+# # 0.17 Mg+2 +   X_montm_mg-0.34 = Mg0.17X_montm_mg; log_k -3.708e10
+# # 0.17 Ca+2 +   X_montm_mg-0.34 = Ca0.17X_montm_mg; log_k -4.222e10
+# # # write the Gaines-Thomas formulas...
+# # 0.34 Mg+2 + 2  X_montm_mg-0.34 = Mg0.34X_montm_mg2 ; log_k -7.416 # -0.297 # 
+# # 0.34 Ca+2 + 2  X_montm_mg-0.34 = Ca0.34X_montm_mg2 ; log_k -8.444 # -0.811 # 
+
+# # # The default exchanger X can be used, uncomment the follwing lines
+# # # redefine f_Na in the rate...
+# # RATES
+# # Montmorillonite
+# # 5  REM PARMS: 1 affinity, 2 m^2/mol, 3 roughness, 4 exponent
+# # 7  f_Na = (mol("NaX") / tot("X")) # when running with the default X exchange
+# # 10 if parm(1) = 1 then affinity = 1 else affinity = 1 - SR("Montmorillonite(MgNa)") / f_Na
+# # 20 rate = RATE_HERMANSKA("Montmorillonite") / f_Na
+# # 30 IF M > 0 THEN area = M * parm(2) * parm(3) * (M/M0)^parm(4) ELSE area = 0
+# # 40 SAVE area * rate * affinity * TIME
+# # -end 
+# # # adapt log_k`s of the solids with default exchanger X:
+# # PHASES
+# # Montmorillonite(MgK)
+# # K0.34Mg0.34Al1.66Si4O10(OH)2 + 6H+ + 4H2O = 1.660Al+3 + 0.340K+ + 0.340Mg+2 + 4H4SiO4
+     # # log_k   2.6 # 3.41 - 0.7 * 0.34 = 3.17 expected, but is fraction-dependent, A&P, problems p. 305
+# # Montmorillonite(MgMg)
+# # Mg0.34(Mg0.34Al1.66Si4O10(OH)2)2 + 12 H+ + 8 H2O = 3.32 Al+3 + 1.02 Mg+2 + 8 H4SiO4
+     # # log_k   6.27 # 3.41 * 2 - 0.6 * 0.34 = 6.62
+# # Montmorillonite(MgCa)
+# # Ca0.34(Mg0.34Al1.66Si4O10(OH)2)2 + 12 H+ + 8 H2O = 3.32 Al+3 + 0.68 Mg+2 + 8 H4SiO4 + 0.34 Ca+2
+     # # log_k   6.2 #  3.41 * 2 - 0.8 * 0.34 = 6.55
+# # # in EXCHANGE 1, comment X_montm_mg, uncomment X...
+# END
+
+# SOLUTION 1
+# pH 7 charge; 
+# Na 1e-5
+# K  1e-5
+# Mg 1e-5
+# Ca 1e-5
+# END
+
+# # Give the solution composition for calculating the ininitial exchanger
+# SOLUTION 99
+# pH 7 charge
+# EQUILIBRIUM_PHASES 1
+# # solid solution of the end-members, SI = log10(fraction = 0.25)
+# Montmorillonite(MgNa)  -0.602  1e-2
+# Montmorillonite(MgCa)  -0.602  1e-2
+# Montmorillonite(MgK)   -0.602  1e-2
+# Montmorillonite(MgMg)  -0.602  1e-2
+# Kaolinite 0 0
+# SAVE solution 99
+# END
+
+# # # with Gapon only, initial exchanger can be defined explicitly
+# EXCHANGE 1
+# Na0.34X_montm_mg  1e-2
+# Ca0.17X_montm_mg  1e-2
+# K0.34X_montm_mg   1e-2
+# Mg0.17X_montm_mg  1e-2
+# END
+
+# USE solution 1
+# EQUILIBRIUM_PHASES 1
+# Kaolinite 0 0
+# # USE EXCHANGE 1 # with Gapon only, uncomment in KINETICS: # X_montm_mg -1
+# EXCHANGE 1
+# X_montm_mg Montmorillonite kin 1; -equil 99 # comment in KINETICS: # X_montm_mg -1
+# # X Montmorillonite kin 0.34; -equil 99 # default exchanger X, comment in KINETICS: # X_montm_mg -1
+# KINETICS 1
+# Montmorillonite 
+# -formula Mg0.34Al1.66Si4O10(OH)2 1 # X_montm_mg -1
+# -m  4e-2
+# -parms 0  2.5e5 1 0.67
+# -step 30 100 1e3 1e4 2e4 2e4 3e4 3e4 3e4 3e4 1e5 1e5 1e5 3e5 6e5 1e6 3e6
+# -cvode true
+# INCREMENTAL_REACTIONS true
+# USER_GRAPH 4
+    # -headings               time Na K Mg Ca
+    # -axis_titles            "Time / days" "Molality" "Montmorillonite dissolved / (mmol/kgw)"
+    # -axis_scale x_axis      auto auto auto auto log
+    # -axis_scale y_axis      auto auto auto auto log
+# 1  t = TOTAL_TIME / (3600 * 24) : put(t, 1)
+# 10 GRAPH_X t
+# 12 mg = tot("Mg") : if mg < 1e-24 then mg = 1e-24
+# 14 ca = tot("Ca") : if ca < 1e-24 then ca = 1e-24
+# 20 GRAPH_Y TOT("Na"), TOT("K"), mg, ca
+# 30 GRAPH_SY (4e-2 - kin("Montmorillonite")) * 1e3
+# END
+# USE solution 99; REACTION 
+# USER_GRAPH 4; -connect_simulations false; -headings Solution_99
+# 1 t = get(1)
+# 10 plot_xy t, tot("Na"), symbol = Circle , symbol_size = 15, color = Red 
+# 20 plot_xy t, tot("K"),  symbol = Circle , symbol_size = 15, color = Green 
+# 30 plot_xy t, tot("Mg"), symbol = Circle , symbol_size = 15, color = Blue  
+# 40 plot_xy t, tot("Ca"), symbol = Circle , symbol_size = 15, color = Orange 
+
 # =============================================================================================
 #(a) means amorphous. (d) means disordered, or less crystalline. 
 #(14A) refers to 14 angstrom spacing of clay planes. FeS(ppt), 
@@ -2708,4 +3041,4 @@ END
 #
 # =============================================================================================
 # It remains the responsibility of the user to check the calculated results, for example with
-#   measured solubilities as a function of (P, T).
+#   measured solubilities as a function of (P, T).
\ No newline at end of file

From bacfb0ea50c83434d21d3b0c8eda18543ee8b89a Mon Sep 17 00:00:00 2001
From: Darth Vader <darth@empire.com>
Date: Thu, 9 May 2024 19:46:42 +0000
Subject: [PATCH 156/384] Squashed 'phreeqcpp/' changes from 60ccbf8..c035d9c

c035d9c Tony updates to phreeqc_rates.dat. Added albite_rates. Copy/paste error in read.cpp
fcec621 basicsubs.cpp fix from Tony
e5b4b11 Fixed some HTML, still a problem with colors of links.

git-subtree-dir: phreeqcpp
git-subtree-split: c035d9c3b76f807db7d87066c235c9f6867e5497
---
 basicsubs.cpp | 4 ++--
 read.cpp      | 4 ++--
 2 files changed, 4 insertions(+), 4 deletions(-)

diff --git a/basicsubs.cpp b/basicsubs.cpp
index 3ef3d6c5..7b5a6f28 100644
--- a/basicsubs.cpp
+++ b/basicsubs.cpp
@@ -1759,7 +1759,7 @@ pr_pressure(const char* phase_name)
 			class phase* phase_ptr_gas = phase_bsearch(gas_comp_ptr->Get_phase_name().c_str(), &j, FALSE);
 			if (phase_ptr == phase_ptr_gas)
 			{
-				if (gas_phase_ptr->Get_pr_in())
+				if (gas_phase_ptr->Get_pr_in() && phase_ptr->moles_x)
 				{
 					return phase_ptr->pr_p;
 				}
@@ -1807,7 +1807,7 @@ pr_phi(const char* phase_name)
 			class phase* phase_ptr_gas = phase_bsearch(gas_comp_ptr->Get_phase_name().c_str(), &j, FALSE);
 			if (phase_ptr == phase_ptr_gas)
 			{
-				if (gas_phase_ptr->Get_pr_in())
+				if (gas_phase_ptr->Get_pr_in() && phase_ptr->moles_x)
 					return phase_ptr->pr_phi;
 				else
 					return gas_comp_ptr->Get_phi();
diff --git a/read.cpp b/read.cpp
index 5a30d1c6..f3a556b8 100644
--- a/read.cpp
+++ b/read.cpp
@@ -2439,7 +2439,7 @@ read_mean_gammas(void)
 /* ---------------------------------------------------------------------- */
 {
 	/*
-	 *      Reads kinetics data
+	 *      Reads MEAN_GAMMAS data
 	 *
 	 *      Arguments:
 	 *	 none
@@ -2540,7 +2540,7 @@ read_mean_gammas(void)
 		break;
 		case OPTION_ERROR:
 			input_error++;
-			error_msg("Unknown input in KINETICS keyword.", CONTINUE);
+			error_msg("Unknown input in MEAN_GAMMAS keyword.", CONTINUE);
 			error_msg(line_save, CONTINUE);
 			break;
 		}

From 97a4237601d215dd712df5fee01399c9c2841ff8 Mon Sep 17 00:00:00 2001
From: Darth Vader <darth@empire.com>
Date: Fri, 10 May 2024 20:36:07 +0000
Subject: [PATCH 157/384] Squashed 'phreeqcpp/' changes from c035d9c..8f6cb45

8f6cb45 Pad needed a free. Ran all test cases.
56ba680 Freed result from strexpr

git-subtree-dir: phreeqcpp
git-subtree-split: 8f6cb45a04ca40ea253c0f3ca90f52427d99592d
---
 PBasic.cpp | 14 +++++++++++---
 1 file changed, 11 insertions(+), 3 deletions(-)

diff --git a/PBasic.cpp b/PBasic.cpp
index 62d11851..8701fde1 100644
--- a/PBasic.cpp
+++ b/PBasic.cpp
@@ -3211,13 +3211,15 @@ factor(struct LOC_exec * LINK)
 	case tokpad_:
 	case tokpad:
 	{
+		char* str;
 		n.stringval = true;
 		require(toklp, LINK);
-		string1 = strexpr(LINK);
+		str = strexpr(LINK);
 		require(tokcomma, LINK);
 		i = intexpr(LINK);
 		require(tokrp, LINK);
-		n.UU.sval = PhreeqcPtr->string_pad(string1, i);
+		n.UU.sval = PhreeqcPtr->string_pad(str, i);
+		PhreeqcPtr->PHRQ_free(str);
 	}
 	break;
 
@@ -3249,6 +3251,7 @@ factor(struct LOC_exec * LINK)
 			break;
 		}
 		std::string min_string = min_name;
+		PhreeqcPtr->PHRQ_free(min_name);
 		Utilities::str_tolower(min_string);
 		std::map<std::string, std::vector<double> >::const_iterator it = PhreeqcPtr->rate_parameters_pk.find(min_string);
 		if (it == PhreeqcPtr->rate_parameters_pk.end())
@@ -3420,6 +3423,7 @@ factor(struct LOC_exec * LINK)
 			break;
 		}
 		std::string min_string = min_name;
+		PhreeqcPtr->PHRQ_free(min_name);
 		Utilities::str_tolower(min_string);
 		std::map<std::string, std::vector<double> >::const_iterator it = PhreeqcPtr->rate_parameters_svd.find(min_string);
 		if (it == PhreeqcPtr->rate_parameters_svd.end())
@@ -3574,6 +3578,7 @@ factor(struct LOC_exec * LINK)
 			break;
 		}
 		std::string min_string = min_name;
+		PhreeqcPtr->PHRQ_free(min_name);
 		Utilities::str_tolower(min_string);
 		std::map<std::string, std::vector<double> >::const_iterator it = PhreeqcPtr->rate_parameters_hermanska.find(min_string);
 		if (it == PhreeqcPtr->rate_parameters_hermanska.end())
@@ -3667,6 +3672,7 @@ factor(struct LOC_exec * LINK)
 			break;
 		}
 		std::string min_string = min_name;
+		PhreeqcPtr->PHRQ_free(min_name);
 		Utilities::str_tolower(min_string);
 		std::map<std::string, cxxNameDouble>::const_iterator it = PhreeqcPtr->mean_gammas.find(min_string);
 		if (it == PhreeqcPtr->mean_gammas.end() || it->second.size() == 0)
@@ -5403,7 +5409,9 @@ cmdput_(struct LOC_exec* LINK)
 	require(toklp, LINK);
 
 	/* get first argumen */
-	std::string s_value = strexpr(LINK);
+	char* str = strexpr(LINK);
+	std::string s_value = str;
+	PhreeqcPtr->PHRQ_free(str);
 
 	for (;;)
 	{

From 1efeb356693a42a67a7d7ccf60982c06e882dfdf Mon Sep 17 00:00:00 2001
From: Darth Vader <darth@empire.com>
Date: Mon, 13 May 2024 18:45:27 +0000
Subject: [PATCH 158/384] Squashed 'phreeqcpp/' changes from 8f6cb45..07c887a

07c887a [phreeqci] Removed assert since svn -r8264(3.1.0 -- 2013-11-27) fails opening ex6

git-subtree-dir: phreeqcpp
git-subtree-split: 07c887a02026b1c0bfc6019d09b8ed45e22bb678
---
 read.cpp | 3 ---
 1 file changed, 3 deletions(-)

diff --git a/read.cpp b/read.cpp
index f3a556b8..9a60114c 100644
--- a/read.cpp
+++ b/read.cpp
@@ -4763,9 +4763,6 @@ read_selected_output(void)
 		temp_selected_output.Set_percent_error    ( so_ref.Get_percent_error() );
 		temp_selected_output.Set_have_punch_name  ( so_ref.Get_have_punch_name() );
 		temp_selected_output.Set_file_name        ( so_ref.Get_file_name() );
-#if PHREEQCI_GUI
-		assert(false);
-#endif
 	}
 	else if (n_user == 1 && so == SelectedOutput_map.end())
 	{

From ee42c30eeefcb8f2404f9026068668dfc3358025 Mon Sep 17 00:00:00 2001
From: "Charlton, Scott R" <charlton@usgs.gov>
Date: Mon, 13 May 2024 16:59:42 -0600
Subject: [PATCH 159/384] Updated GET$/PUT$ documentation

---
 RELEASE.TXT | 56 ++++++++++++++++++++++++++---------------------------
 1 file changed, 28 insertions(+), 28 deletions(-)

diff --git a/RELEASE.TXT b/RELEASE.TXT
index d7870b7e..92a3d4aa 100644
--- a/RELEASE.TXT
+++ b/RELEASE.TXT
@@ -7,13 +7,13 @@ Version @PHREEQC_VER@: @PHREEQC_DATE@
 	-dw Dw(25C) dw_T a a2 visc a3 a_v_dif  
 	
 	where,
-	Dw(25C)�Tracer diffusion coefficient for the species at 25 �C, m 2 /s. 
-	dw_T�Temperature dependence for diffusion coefficient.
-	a�Debye-Huckel ion size.
-	a2�exponent.
-	Visc�Viscosity exponent.
-	a3�Ionic strength exponent.
-	A_v_dif�Exponent for (viscosity_0/viscosity).
+	Dw(25C)�Tracer diffusion coefficient for the species at 25 �C, m 2 /s. 
+	dw_T�Temperature dependence for diffusion coefficient.
+	a�Debye-Huckel ion size.
+	a2�exponent.
+	Visc�Viscosity exponent.
+	a3�Ionic strength exponent.
+	A_v_dif�Exponent for (viscosity_0/viscosity).
 	
 	The diffusion coefficient is calculated as follows:
 	Dw = Dw(25C) * exp(dw_T / T - dw_T / 298.15)
@@ -145,9 +145,9 @@ Anthophyllite   -12.4    5.70E-04  52       0.4      -13.7    5.00E-06  48
 	April 21, 2024
   	-----------------
 	PHREEQC: Added Basic functions GET$ and PUT$. They are are the same as
-	GET and PUT, except the first argument is a character string. You may
-	one or more indices as needed to identify the value that is put or
-	gotten.
+	GET and PUT, except the first argument for PUT$ is a character string, 
+	and GET$ returns a character string. You may use one or more indices as
+	needed to identify the value that is saved (PUT$) or retrieved (GET$).
 	
 	PUT$("MgCl2", 1, 1, 1)
 	x$ = GET$(1, 1, 1)
@@ -181,11 +181,11 @@ Anthophyllite   -12.4    5.70E-04  52       0.4      -13.7    5.00E-06  48
 	March 25, 2024
   	-----------------
 	DATABASES phreeqc.dat, Amm.dat, and pitzer.dat: The calculation of the 
-	specific conductance can now be done with a Debye-H�ckel-Onsager equation 
+	specific conductance can now be done with a Debye-H�ckel-Onsager equation 
 	that has both the electrophoretic and the relaxation term. (The standard 
 	phreeqc calculation uses a simple electrophoretic term only.) For 
 	individual ions, the equation can be multiplied with the viscosity ratio of 
-	the solvent and the solution, and the ion-size a in the Debye-H�ckel term 
+	the solvent and the solution, and the ion-size a in the Debye-H�ckel term 
 	kappa_a can be made a function of the apparent molar volume of the ion. The 
 	options are described and used in the databases. The additions extend the 
 	applicability of the DHO equation to concentrations in the molar range, 
@@ -270,7 +270,7 @@ Anthophyllite   -12.4    5.70E-04  52       0.4      -13.7    5.00E-06  48
 	first viscosity parameter was set to 0.
 
 	Defined -analytical_expression and -gamma for Na2SO4, K2SO4 and MgSO4 and Mg(SO4)2-2 species in 
-	phreeqc.dat and Amm.dat, fitting the activities from pitzer.dat from 0-200 �C, and the solubilities of 
+	phreeqc.dat and Amm.dat, fitting the activities from pitzer.dat from 0-200 �C, and the solubilities of 
 	mirabilite/thenardite (Na2SO4), arcanite (K2SO4), and epsomite, hexahydrite, kieserite (MgSO4 
 	and new species Mg(SO4)2-2). The parameters for calculating the apparent volume (-Vm) and the 
 	diffusion coefficients (-Dw) of the species were adapted using measured data of density and 
@@ -297,7 +297,7 @@ Anthophyllite   -12.4    5.70E-04  52       0.4      -13.7    5.00E-06  48
 		
 	where eta is the viscosity of the solution (mPa s), eta0 is viscosity of pure water at the 
 	temperature and pressure of the solution, mi is the molality of species i, made dimensionless 
-	by dividing by 1 molal, and zi is the absolute charge number. A is derived from Debye-H�ckel 
+	by dividing by 1 molal, and zi is the absolute charge number. A is derived from Debye-H�ckel 
 	theory, and fan, B, D and n are coefficients that incorporate volume, ionic strength and 
 	temperature effects. 
 	
@@ -305,8 +305,8 @@ Anthophyllite   -12.4    5.70E-04  52       0.4      -13.7    5.00E-06  48
 
 		B = b0 + b1 exp(-b2 tC)
 		
-	where b0, b1, and b2 are coefficients, and tC is the temperature in �C. The temperature is 
-	limited to 200�C.
+	where b0, b1, and b2 are coefficients, and tC is the temperature in �C. The temperature is 
+	limited to 200�C.
 
 		fan = (2 - tan * Van / VCl-)
 		
@@ -361,8 +361,8 @@ Anthophyllite   -12.4    5.70E-04  52       0.4      -13.7    5.00E-06  48
 	It will set Dw(TK) = 9.31e-9 * exp(1000 / TK - 1000 / 298.15) * viscos_0_25 / viscos_0_tc
 	and Dw(I) = Dw(TK) * exp(-0.46 * DH_A * |zi| * I 0.5 / (1 + DH_B * I 0.5 * 1e-10 / (1 + I 0.75))),
 
-	where viscos_0_25 is the viscosity of pure water at 25 �C, viscos_0_tc is the viscosity of pure 
-	water at the temperature of the solution. DH_A and DH_B are Debye-H�ckel parameters, 
+	where viscos_0_25 is the viscosity of pure water at 25 �C, viscos_0_tc is the viscosity of pure 
+	water at the temperature of the solution. DH_A and DH_B are Debye-H�ckel parameters, 
 	retrievable with PHREEQC Basic.
 
 
@@ -373,7 +373,7 @@ Anthophyllite   -12.4    5.70E-04  52       0.4      -13.7    5.00E-06  48
 	The correction is applied when the option is set true in TRANSPORT, item -multi_D:
 		-multi_d true 1e-9 0.3 0.05 1.0 true # multicomponent diffusion
 		
-	# true/false, default tracer diffusion coefficient (Dw = 1e-9 m2/s) in water at 25 �C (used in 
+	# true/false, default tracer diffusion coefficient (Dw = 1e-9 m2/s) in water at 25 �C (used in 
 	case -dw is not defined for a species), porosity (por = 0.3), limiting porosity (0.05) below 
 	which diffusion stops, exponent n (1.0) used in calculating the porewater diffusion coefficient 
 	Dp = Dw * por^n, true/false: correct Dw for ionic strength (false by default). 
@@ -846,8 +846,8 @@ DH_BDOT("Na+")  					Debye-Huckel species-specific ionic strength coefficient.
 	Busenberg (1982) used in pitzer.dat.
 
 	Modified the -analytical_expression for dolomite in 
-	phreeqc.dat and pitzer.dat, using data at 25�C from Hemingway 
-	and Robie (1994) and 50-175�C from B�n�zeth et al. (2018), GCA 
+	phreeqc.dat and pitzer.dat, using data at 25�C from Hemingway 
+	and Robie (1994) and 50-175�C from B�n�zeth et al. (2018), GCA 
 	224, 262-275. 
 
   	-------------
@@ -1793,7 +1793,7 @@ Version 3.4.0: November 9, 2017 (svn 12927)
 		
 	where the first number is the diffusion coeficient at 25 C, and the second number is a damping
 	factor for the temperature correction, as proposed by Smolyakov, according to Anderko and Lencka,
-	1997, Ind. Chem. Eng. Res. 36, 1932�1943:
+	1997, Ind. Chem. Eng. Res. 36, 1932�1943:
 	
 	Dw(TK) = 9.31e-9 * exp(763 / TK - 763 / 298.15) * TK * 0.89 / (298.15 * viscos).
 	
@@ -2041,7 +2041,7 @@ Version 3.3.8: September 13, 2016 (svn 11728)
 	
 	This function identifies all of the kinetic reactants in the current KINETICS definition
 	and returns the sum of moles of all kinetic reactants. Count is number of kinetic
-	reactants. Name$ contains the kinetic reactant names. Type$ is �kin�. Moles contains the
+	reactants. Name$ contains the kinetic reactant names. Type$ is �kin�. Moles contains the
 	moles of each kinetic reactant. The chemical formula used in the kinetic reaction can be
 	determined by using a reaction name from Name$ as the first argument of the
 	KINETICS_FORMULA$ Basic function.
@@ -3252,11 +3252,11 @@ Version 3.0.0: February 1, 2013
 	reactions, the nonideal gas formulation of Peng and
 	Robinson, and charting. All features of PHREEQC
 	Version 3 are documented in U.S. Geological Survey
-	Techniques and Methods 6-A43, �Description of input
+	Techniques and Methods 6-A43, �Description of input
 	and examples for PHREEQC Version 3--A computer
 	program for speciation, batch-reaction, one-
 	dimensional transport, and inverse geochemical
-	calculations�, available at
+	calculations�, available at
 	http://pubs.usgs.gov/tm/06/a43/. Features not
 	previously documented include Pitzer and SIT aqueous
 	models, CD-MUSIC surface complexation, isotopic
@@ -4283,12 +4283,12 @@ Version 2.17.0: February 25, 2010
         log(K) of an exchange-half reaction depends on the equivalent
         fraction on the exchanger:
 
-                log(K) = log_k + a_f * (1 - �_i)
+                log(K) = log_k + a_f * (1 - �_i)
 
         where log_k is the log of the equilibrium constant when all the 
                         sites are occupied by ion i,
                 a_f is an empirical coefficient, and
-                �_i is the equivalent fraction of i.
+                �_i is the equivalent fraction of i.
 
         a_f can be defined in EXCHANGE_SPECIES with -gamma after the WATEQ
         Debye-Hueckel parameters.
@@ -4299,7 +4299,7 @@ Version 2.17.0: February 25, 2010
                  -gamma 4.0 0.075 0.50
 
         The association constant for NaX becomes:
-                  log(K) = -0.5 + 0.50 * (1 - �_Na)
+                  log(K) = -0.5 + 0.50 * (1 - �_Na)
                   
         --------
         svn 3453

From 0bcc9db07a7dd19664fca28f2498c8ab8ec61b99 Mon Sep 17 00:00:00 2001
From: David Parkhurst <dlparkhurst@gmail.com>
Date: Wed, 15 May 2024 17:15:36 -0600
Subject: [PATCH 160/384] Tony tweaked phreeqc_rates.dat and added rate_xmpls
 test case.

---
 phreeqc_rates.dat | 849 +++++++++++++++++++++++++---------------------
 1 file changed, 470 insertions(+), 379 deletions(-)

diff --git a/phreeqc_rates.dat b/phreeqc_rates.dat
index 787c3083..d37b379d 100644
--- a/phreeqc_rates.dat
+++ b/phreeqc_rates.dat
@@ -1917,70 +1917,84 @@ Pyrolusite
 #  Montmorillonite # Na, K, Mg, Ca exchange, Hermanska rate for the TOT layer
 #
 PHASES # defined for formulas and affinities of kinetic (mostly) dissolving minerals
-#        Unless noted otherwise, data from ThermoddemV1.10_15Dec2020.dat.
+#        Unless noted otherwise, data from ThermoddemV1.10_15Dec2020.dat, 
+#           tidied with lsp.exe from https://phreeplot.org/lsp/lsp.html
+
 Actinolite # Hornblende, Ferroactinolite
-Ca2(Mg2.25Fe2.5Al0.25)(Si7.75Al0.25)O22(OH)2 + 15H+ + 7H2O = 0.500Al+3 + 2Ca+2 + 2.500Fe+2 + 2.250Mg+2 + 7.750H4SiO4
-     log_k     7.128
-     delta_h -181.662    #kJ/mol        #19bla/lac
-     -analytic -5.0954182E+3  -6.949504E-1  3.0825312E+5  1.8133351E+3  -1.8767155E+7
+Ca2(Mg2.25Fe2.5Al0.25)(Si7.75Al0.25)O22(OH)2 + 15 H+ + 7 H2O = 0.5 Al+3 + 2 Ca+2 + 2.5 Fe+2 + 2.25 Mg+2 + 7.75 H4SiO4
+	log_k 7.128
+	delta_h -181.662 #kJ/mol #19bla/lac
+	-analytic -5.0954182E3 -6.949504E-1 3.0825312E5 1.8133351E3 -1.8767155E7
+
 Almandine # (alpha)
-Fe3Al2Si3O12 + 12H+ = 2Al+3 + 3Fe+2 + 3H4SiO4
-     log_k    42.180
-     delta_h -458.683    #kJ/mol        #95rob/hem
-     -analytic -3.0848427E+3  -4.4981168E-1  1.9672956E+5  1.0990475E+3  -1.0509115E+7
+Fe3Al2Si3O12 + 12 H+ = 2 Al+3 + 3 Fe+2 + 3 H4SiO4
+	log_k 42.18
+	delta_h -458.683 #kJ/mol #95rob/hem
+	-analytic -3.0848427E3 -4.4981168E-1 1.9672956E5 1.0990475E3 -1.0509115E7
+
 Analcime
-Na0.99Al0.99Si2.01O6:H2O + 3.960H+ + 1.040H2O = 0.990Al+3 + 0.990Na+ + 2.010H4SiO4
-     log_k     6.654
-     delta_h  -98    #kJ/mol        #04neu/hov
-     -analytic -1.3403358E+3  -1.8135021E-1  8.3684586E+4  4.7527556E+2  -4.9476886E+6
+Na0.99Al0.99Si2.01O6:H2O + 3.96 H+ + 1.04 H2O = 0.99 Al+3 + 0.99 Na+ + 2.01 H4SiO4
+	log_k 6.654
+	delta_h -98 #kJ/mol #04neu/hov
+	-analytic -1.3403358E3 -1.8135021E-1 8.3684586E4 4.7527556E2 -4.9476886E6
+
 Andalusite
-Al2SiO5 + 6H+ = 2Al+3 + 1H4SiO4 + 1H2O
-     log_k    16.206
-     delta_h -244.610    #kJ/mol        #Internal calculation
-     -analytic -1.339469E+3  -2.048042E-1  8.5279067E+4  4.7661954E+2  -4.3249835E+6
+Al2SiO5 + 6 H+ = 2 Al+3 + H4SiO4 + H2O
+	log_k 16.206
+	delta_h -244.61 #kJ/mol #Internal calculation
+	-analytic -1.339469E3 -2.048042E-1 8.5279067E4 4.7661954E2 -4.3249835E6
+
 Andesine # defined for elemental release
 Na0.6Ca0.4Si2.6Al1.4O8 + 8 H2O = 0.6 Na+ + 0.4 Ca+2 + 2.6 H4SiO4 + 1.4 Al(OH)4-
 
 Andradite
-Ca3Fe2Si3O12 + 12H+ = 3Ca+2 + 2Fe+3 + 3H4SiO4
-     log_k    33.787
-     delta_h -327.864    #kJ/mol        #Internal calculation
-     -analytic -2.9077837E+3  -4.2372897E-1  1.7981493E+5  1.040602E+3  -9.7870213E+6
+Ca3Fe2Si3O12 + 12 H+ = 3 Ca+2 + 2 Fe+3 + 3 H4SiO4
+	log_k 33.787
+	delta_h -327.864 #kJ/mol #Internal calculation
+	-analytic -2.9077837E3 -4.2372897E-1 1.7981493E5 1.040602E3 -9.7870213E6
+
 Anglesite
-PbSO4 = 1Pb+2 + 1SO4-2
-     log_k    -7.848
-     delta_h  11.550     #kJ/mol        #89cox/wag
-     -analytic -1.6531905E+3  -2.6395706E-1  9.1051907E+4  5.9877724E+2  -5.5987833E+6
+PbSO4 = Pb+2 + SO4-2
+	log_k -7.848
+	delta_h 11.55 #kJ/mol #89cox/wag
+	-analytic -1.6531905E3 -2.6395706E-1 9.1051907E4 5.9877724E2 -5.5987833E6
+
 Annite
-KFe3(AlSi3)O10(OH)2 + 10H+ = 1Al+3 + 3Fe+2 + 1K+ + 3H4SiO4
-     log_k    32.771
-     delta_h -306.153    #kJ/mol        #92cir/nav
-     -analytic -2.6382558E+3  -3.7460641E-1  1.6621477E+5  9.4111433E+2  -9.2002058E+6
+KFe3(AlSi3)O10(OH)2 + 10 H+ = Al+3 + 3 Fe+2 + K+ + 3 H4SiO4
+	log_k 32.771
+	delta_h -306.153 #kJ/mol #92cir/nav
+	-analytic -2.6382558E3 -3.7460641E-1 1.6621477E5 9.4111433E2 -9.2002058E6
+
 Anorthite
-Ca(Al2Si2)O8 + 8H+ = 2Al+3 + 1Ca+2 + 2H4SiO4
-     log_k    24.235
-     delta_h -303.522    #kJ/mol        #95rob/hem
-     -analytic -1.9788284E+3  -2.9190197E-1  1.2612201E+5  7.0425974E+2  -6.7173266E+6
+Ca(Al2Si2)O8 + 8 H+ = 2 Al+3 + Ca+2 + 2 H4SiO4
+	log_k 24.235
+	delta_h -303.522 #kJ/mol #95rob/hem
+	-analytic -1.9788284E3 -2.9190197E-1 1.2612201E5 7.0425974E2 -6.7173266E6
+
 Anthophyllite
-Mg7Si8O22(OH)2 + 14H+ + 8H2O = 7Mg+2 + 8H4SiO4
-     log_k    73.783
-     delta_h -583.247    #kJ/mol        #95rob/hem
-     -analytic -5.2321622E+3  -7.0079895E-1  3.3845592E+5  1.8579984E+3  -1.9360477E+7
+Mg7Si8O22(OH)2 + 14 H+ + 8 H2O = 7 Mg+2 + 8 H4SiO4
+	log_k 73.783
+	delta_h -583.247 #kJ/mol #95rob/hem
+	-analytic -5.2321622E3 -7.0079895E-1 3.3845592E5 1.8579984E3 -1.9360477E7
+
 Antigorite
-Mg48Si34O85(OH)62 + 96H+ = 48Mg+2 + 34H4SiO4 + 11H2O
-     log_k   500.080
-     delta_h -3743.421   #kJ/mol        #98hol/pow
-     -analytic -2.9383249E+4  -4.0195982E+0  1.8738549E+6  1.0481455E+4  -1.0123582E+8
+Mg48Si34O85(OH)62 + 96 H+ = 48 Mg+2 + 34 H4SiO4 + 11 H2O
+	log_k 500.08
+	delta_h -3743.421 #kJ/mol #98hol/pow
+	-analytic -2.9383249E4 -4.0195982 1.8738549E6 1.0481455E4 -1.0123582E8
+
 # As2S3  # Orpiment # no As in phreeqc.dat
 # As2S3 + 6H2O = 2H2AsO3- + 3HS- + 5H+
-     # log_k   -65.110
-     # delta_h  334.975    #kJ/mol        #Internal calculation
-     # -analytic -2.5599772E+3  -4.2267991E-1  1.1988784E+5  9.3328822E+2  -8.0517057E+6
+# log_k -65.110
+# delta_h 334.975 #kJ/mol        #Internal calculation
+# -analytic -2.5599772E+3 -4.2267991E-1 1.1988784E+5 9.3328822E+2 -8.0517057E+6
+
 Augite # Pyroxene(CaAl)
-CaAl(AlSi)O6 + 8H+ = 2Al+3 + 1Ca+2 + 1H4SiO4 + 2H2O
-     log_k    36.234
-     delta_h -370.792    #kJ/mol        #Internal calculation
-     -analytic -1.5908243E+3  -2.4603865E-1  1.0453251E+5  5.681931E+2  -4.9909659E+6
+CaAl(AlSi)O6 + 8 H+ = 2 Al+3 + Ca+2 + H4SiO4 + 2 H2O
+	log_k 36.234
+	delta_h -370.792 #kJ/mol #Internal calculation
+	-analytic -1.5908243E3 -2.4603865E-1 1.0453251E5 5.681931E2 -4.9909659E6
+
 Biotite # defined for elemental release
 KFe3(AlSi3)O10(OH)2 + 10 H+ = Al+3 + K+ + 3 Fe+2 + 3 H4SiO4
 
@@ -1988,272 +2002,323 @@ Bronzite # defined for elemental release
 Mg0.8Fe0.2SiO3 + 2 H+ + H2O = 0.8 Mg+2 + 0.2 Fe+2 + H4SiO4
 
 Brucite
-Mg(OH)2 + 2H+ = 1Mg+2 + 2H2O
-     log_k    17.112
-     delta_h -114.518    #kJ/mol        #08bla
-     -analytic -3.5641635E+2  -5.3167189E-2  2.4317829E+4  1.2873122E+2  -9.5286882E+5
-Bytownite  # defined for elemental release
+Mg(OH)2 + 2 H+ = Mg+2 + 2 H2O
+	log_k 17.112
+	delta_h -114.518 #kJ/mol #08bla
+	-analytic -3.5641635E2 -5.3167189E-2 2.4317829E4 1.2873122E2 -9.5286882E5
+
+Bytownite # defined for elemental release
 Na0.2Ca0.8Si2.2Al1.8O8 + 8 H2O = 0.2 Na+ + 0.8 Ca+2 + 2.2 H4SiO4 + 1.8 Al(OH)4-
 
 Chabazite
-Ca(Al2Si4)O12:6H2O + 8H+ = 2Al+3 + 1Ca+2 + 4H4SiO4 + 2H2O
-     log_k    11.541
-     delta_h -200.464    #kJ/mol        #08bla
-     -analytic -2.5875779E+3  -3.5298441E-1  1.6180839E+5  9.1700928E+2  -9.5494778E+6
+Ca(Al2Si4)O12:6H2O + 8 H+ = 2 Al+3 + Ca+2 + 4 H4SiO4 + 2 H2O
+	log_k 11.541
+	delta_h -200.464 #kJ/mol #08bla
+	-analytic -2.5875779E3 -3.5298441E-1 1.6180839E5 9.1700928E2 -9.5494778E6
+
 Chamosite(Daphnite)
-Fe5Al(AlSi3)O10(OH)8 + 16H+ = 2Al+3 + 5Fe+2 + 3H4SiO4 + 6H2O
-     log_k    47.603
-     delta_h -497.518    #kJ/mol        #01vid/par
-     -analytic -3.7422355E+3  -5.4789298E-1  2.3185338E+5  1.338448E+3  -1.2120616E+7
+Fe5Al(AlSi3)O10(OH)8 + 16 H+ = 2 Al+3 + 5 Fe+2 + 3 H4SiO4 + 6 H2O
+	log_k 47.603
+	delta_h -497.518 #kJ/mol #01vid/par
+	-analytic -3.7422355E3 -5.4789298E-1 2.3185338E5 1.338448E3 -1.2120616E7
+
 Chrysotile
-Mg3Si2O5(OH)4 + 6H+ = 3Mg+2 + 2H4SiO4 + 1H2O
-     log_k    33.182
-     delta_h -244.552    #kJ/mol        #04eva
-     -analytic -1.8039877E+3  -2.4743291E-1  1.1552931E+5  6.4375706E+2  -6.1763163E+6
+Mg3Si2O5(OH)4 + 6 H+ = 3 Mg+2 + 2 H4SiO4 + H2O
+	log_k 33.182
+	delta_h -244.552 #kJ/mol #04eva
+	-analytic -1.8039877E3 -2.4743291E-1 1.1552931E5 6.4375706E2 -6.1763163E6
+
 Clinochlore
-Mg5Al(AlSi3)O10(OH)8 + 16H+ = 2Al+3 + 5Mg+2 + 3H4SiO4 + 6H2O
-     log_k    61.706
-     delta_h -593.773    #kJ/mol        #05vid/par
-     -analytic -3.933293E+3  -5.6860144E-1  2.4698841E+5  1.4055516E+3  -1.2607E+7
+Mg5Al(AlSi3)O10(OH)8 + 16 H+ = 2 Al+3 + 5 Mg+2 + 3 H4SiO4 + 6 H2O
+	log_k 61.706
+	delta_h -593.773 #kJ/mol #05vid/par
+	-analytic -3.933293E3 -5.6860144E-1 2.4698841E5 1.4055516E3 -1.2607E7
+
 Clinoptilolite(Ca)
-Ca0.55(Si4.9Al1.1)O12:3.9H2O + 4.400H+ + 3.700H2O = 1.100Al+3 + 0.550Ca+2 + 4.900H4SiO4
-     log_k    -2.085
-     delta_h  -58.407    #kJ/mol        #09bla
-     -analytic -2.3815518E+3  -3.0085981E-1  1.4942318E+5  8.390927E+2  -9.6254008E+6
+Ca0.55(Si4.9Al1.1)O12:3.9H2O + 4.4 H+ + 3.7 H2O = 1.1 Al+3 + 0.55 Ca+2 + 4.9 H4SiO4
+	log_k -2.085
+	delta_h -58.407 #kJ/mol #09bla
+	-analytic -2.3815518E3 -3.0085981E-1 1.4942318E5 8.390927E2 -9.6254008E6
+
 Clinoptilolite(K)
-K1.1(Si4.9Al1.1)O12:2.7H2O + 4.400H+ + 4.900H2O = 1.100Al+3 + 1.100K+ + 4.900H4SiO4
-     log_k    -1.142
-     delta_h  -49.035    #kJ/mol        #09bla
-     -analytic -2.3148616E+3  -2.905299E-1  1.4612903E+5  8.1530832E+2  -9.5298429E+6
+K1.1(Si4.9Al1.1)O12:2.7H2O + 4.4 H+ + 4.9 H2O = 1.1 Al+3 + 1.1 K+ + 4.9 H4SiO4
+	log_k -1.142
+	delta_h -49.035 #kJ/mol #09bla
+	-analytic -2.3148616E3 -2.905299E-1 1.4612903E5 8.1530832E2 -9.5298429E6
+
 Clinoptilolite(Na)
-Na1.1(Si4.9Al1.1)O12:3.5H2O + 4.400H+ + 4.100H2O = 1.100Al+3 + 1.100Na+ + 4.900H4SiO4
-     log_k    -0.113
-     delta_h  -50.769    #kJ/mol        #09bla
-     -analytic -2.3846087E+3  -2.9645291E-1  1.4988094E+5  8.401942E+2  -9.6738611E+6
+Na1.1(Si4.9Al1.1)O12:3.5H2O + 4.4 H+ + 4.1 H2O = 1.1 Al+3 + 1.1 Na+ + 4.9 H4SiO4
+	log_k -0.113
+	delta_h -50.769 #kJ/mol #09bla
+	-analytic -2.3846087E3 -2.9645291E-1 1.4988094E5 8.401942E2 -9.6738611E6
+
 Cordierite
-Mg2Al3(AlSi5)O18 + 16H+ + 2H2O = 4Al+3 + 2Mg+2 + 5H4SiO4
-     log_k    49.433
-     delta_h -648.745    #kJ/mol        #95rob/hem
-     -analytic -4.3696636E+3  -6.2958321E-1  2.8022776E+5  1.5507866E+3  -1.5147654E+7
+Mg2Al3(AlSi5)O18 + 16 H+ + 2 H2O = 4 Al+3 + 2 Mg+2 + 5 H4SiO4
+	log_k 49.433
+	delta_h -648.745 #kJ/mol #95rob/hem
+	-analytic -4.3696636E3 -6.2958321E-1 2.8022776E5 1.5507866E3 -1.5147654E7
+
 Cristobalite # (alpha)
-SiO2 + 2H2O = 1H4SiO4
-     log_k    -3.158
-     delta_h  18.829     #kJ/mol        #04fab/sax
-     -analytic -3.544017E+2  -4.1702635E-2  2.2114271E+4  1.2427357E+2  -1.6001472E+6
+SiO2 + 2 H2O = H4SiO4
+	log_k -3.158
+	delta_h 18.829 #kJ/mol #04fab/sax
+	-analytic -3.544017E2 -4.1702635E-2 2.2114271E4 1.2427357E2 -1.6001472E6
+
 # Cristobalite(beta)
 # SiO2 + 2H2O = 1H4SiO4
-     # log_k    -3.096
-     # #delta_h   0     #kJ/mol
-     # -analytic -3.6088361E+2  -4.1957223E-2  2.2873339E+4  1.2628239E+2  -1.6799304E+6
+# log_k -3.096
+# #delta_h   0     #kJ/mol
+# -analytic -3.6088361E+2 -4.1957223E-2 2.2873339E+4 1.2628239E+2 -1.6799304E+6
+
 Dawsonite
-NaAlCO3(OH)2 + 3H+ = 1Al+3 + 1HCO3- + 1Na+ + 2H2O
-     log_k     4.327
-     delta_h  -76.330    #kJ/mol        #76fer/stu
-     -analytic -1.21599E+3  -1.9110794E-1  6.8919359E+4  4.3970018E+2  -3.7220307E+6
+NaAlCO3(OH)2 + 3 H+ = Al+3 + HCO3- + Na+ + 2 H2O
+	log_k 4.327
+	delta_h -76.33 #kJ/mol #76fer/stu
+	-analytic -1.21599E3 -1.9110794E-1 6.8919359E4 4.3970018E2 -3.7220307E6
+
 Diaspore
-AlO(OH) + 3H+ = 1Al+3 + 2H2O
-     log_k     6.866
-     delta_h -108.760    #kJ/mol        #95rob/hem
-     -analytic -4.8201662E+2  -7.7930965E-2  2.9964822E+4  1.7237439E+2  -1.3257386E+6
+AlO(OH) + 3 H+ = Al+3 + 2 H2O
+	log_k 6.866
+	delta_h -108.76 #kJ/mol #95rob/hem
+	-analytic -4.8201662E2 -7.7930965E-2 2.9964822E4 1.7237439E2 -1.3257386E6
+
 Diopside
-CaMg(SiO3)2 + 4H+ + 2H2O = 1Ca+2 + 1Mg+2 + 2H4SiO4
-     log_k    21.743
-     delta_h -153.574    #kJ/mol        #Internal calculation
-     -analytic -1.332806E+3  -1.8198553E-1  8.603858E+4  4.749095E+2  -4.8802351E+6
+CaMg(SiO3)2 + 4 H+ + 2 H2O = Ca+2 + Mg+2 + 2 H4SiO4
+	log_k 21.743
+	delta_h -153.574 #kJ/mol #Internal calculation
+	-analytic -1.332806E3 -1.8198553E-1 8.603858E4 4.749095E2 -4.8802351E6
+
 Dolomite(disordered)
-CaMg(CO3)2 + 2H+ = 2HCO3- + 1Ca+2 + 1Mg+2
-     log_k     4.299
-     delta_h  -73.162    #kJ/mol        #78hel/del,92ajoh
-     -analytic -1.7814432E+3  -2.8852695E-1  9.9263747E+4  6.4714027E+2  -5.5533944E+6
+CaMg(CO3)2 + 2 H+ = 2 HCO3- + Ca+2 + Mg+2
+	log_k 4.299
+	delta_h -73.162 #kJ/mol #78hel/del,92ajoh
+	-analytic -1.7814432E3 -2.8852695E-1 9.9263747E4 6.4714027E2 -5.5533944E6
+
 Edenite # (alpha)
-Na(Ca2Mg5)(AlSi7)O22(OH)2 + 18H+ + 4H2O = 1Al+3 + 2Ca+2 + 5Mg+2 + 1Na+ + 7H4SiO4
-     log_k    81.946
-     delta_h -679.296    #kJ/mol        #97got
-     -analytic -5.4623009E+3  -7.5241996E-1  3.5051336E+5  1.9444511E+3  -1.942E+7
+Na(Ca2Mg5)(AlSi7)O22(OH)2 + 18 H+ + 4 H2O = Al+3 + 2 Ca+2 + 5 Mg+2 + Na+ + 7 H4SiO4
+	log_k 81.946
+	delta_h -679.296 #kJ/mol #97got
+	-analytic -5.4623009E3 -7.5241996E-1 3.5051336E5 1.9444511E3 -1.942E7
+
 Enstatite # (alpha)
-MgSiO3 + 2H+ + 1H2O = 1Mg+2 + 1H4SiO4
-     log_k    11.844
-     delta_h  -93.265    #kJ/mol        #78hel/del
-     -analytic -7.0139177E+2  -9.4618096E-2  4.5846726E+4  2.4912172E+2  -2.5565294E+6
+MgSiO3 + 2 H+ + H2O = Mg+2 + H4SiO4
+	log_k 11.844
+	delta_h -93.265 #kJ/mol #78hel/del
+	-analytic -7.0139177E2 -9.4618096E-2 4.5846726E4 2.4912172E2 -2.5565294E6
+
 Epidote
-Ca2FeAl2Si3O12(OH) + 13H+ = 2Al+3 + 2Ca+2 + 1Fe+3 + 3H4SiO4 + 1H2O
-     log_k    32.230
-     delta_h -411.613    #kJ/mol        #04got
-     -analytic -3.1567388E+3  -4.6487997E-1  1.9676775E+5  1.1260692E+3  -1.0558252E+7
+Ca2FeAl2Si3O12(OH) + 13 H+ = 2 Al+3 + 2 Ca+2 + Fe+3 + 3 H4SiO4 + H2O
+	log_k 32.23
+	delta_h -411.613 #kJ/mol #04got
+	-analytic -3.1567388E3 -4.6487997E-1 1.9676775E5 1.1260692E3 -1.0558252E7
+
 Fayalite
-Fe2SiO4 + 4H+ = 2Fe+2 + 1H4SiO4
-     log_k    19.030
-     delta_h -157.157    #kJ/mol        #Internal calculation
-     -analytic -1.0258478E+3  -1.4618015E-1  6.6129821E+4  3.6618221E+2  -3.5053712E+6
+Fe2SiO4 + 4 H+ = 2 Fe+2 + H4SiO4
+	log_k 19.03
+	delta_h -157.157 #kJ/mol #Internal calculation
+	-analytic -1.0258478E3 -1.4618015E-1 6.6129821E4 3.6618221E2 -3.5053712E6
+
 Ferroactinolite # = Ferrotremolite
-(Ca2Fe5)Si8O22(OH)2 + 14H+ + 8H2O = 2Ca+2 + 5Fe+2 + 8H4SiO4
-     log_k    53.699
-     delta_h -412.225    #kJ/mol        #Internal calculation
-     -analytic -4.942592E+3  -6.6976495E-1  3.1400258E+5  1.7585882E+3  -1.8552107E+7
+(Ca2Fe5)Si8O22(OH)2 + 14 H+ + 8 H2O = 2 Ca+2 + 5 Fe+2 + 8 H4SiO4
+	log_k 53.699
+	delta_h -412.225 #kJ/mol #Internal calculation
+	-analytic -4.942592E3 -6.6976495E-1 3.1400258E5 1.7585882E3 -1.8552107E7
+
 Fluorapatite # (Natur)
-Ca5(PO4)3F + 6H+ = 5Ca+2 + 1F- + 3H2PO4-
-     log_k    -0.910
-     delta_h -115.601    #kJ/mol        #Internal calculation
-     -analytic -3.7675938E+3  -6.2227437E-1  2.0719593E+5  1.369906E+3  -1.1775417E+7
+Ca5(PO4)3F + 6 H+ = 5 Ca+2 + F- + 3 H2PO4-
+	log_k -0.91
+	delta_h -115.601 #kJ/mol #Internal calculation
+	-analytic -3.7675938E3 -6.2227437E-1 2.0719593E5 1.369906E3 -1.1775417E7
+
 Forsterite
-Mg2SiO4 + 4H+ = 2Mg+2 + 1H4SiO4
-     log_k    28.609
-     delta_h -217.115    #kJ/mol        #Internal calculation
-     -analytic -1.0983766E+3  -1.5385695E-1  7.321503E+4  3.91599E+2  -3.7061609E+6
+Mg2SiO4 + 4 H+ = 2 Mg+2 + H4SiO4
+	log_k 28.609
+	delta_h -217.115 #kJ/mol #Internal calculation
+	-analytic -1.0983766E3 -1.5385695E-1 7.321503E4 3.91599E2 -3.7061609E6
+
 Glauconite
-(K0.75Mg0.25Fe1.5Al0.25)(Al0.25Si3.75)O10(OH)2 + 7H+ + 3H2O = 0.500Al+3 + 1.250Fe+3 + 0.750K+ + 0.250Mg+2 + 3.750H4SiO4 + 0.250Fe+2
-     log_k     1.873
-     delta_h -120.903    #kJ/mol        #15bla/vie
-     -analytic -2.3976207E+3  -3.2091227E-1  1.4807364E+5  8.4865741E+2  -9.0151175E+6
+(K0.75Mg0.25Fe1.5Al0.25)(Al0.25Si3.75)O10(OH)2 + 7 H+ + 3 H2O = 0.5 Al+3 + 1.25 Fe+3 + 0.75 K+ + 0.25 Mg+2 + 3.75 H4SiO4 + 0.25 Fe+2
+	log_k 1.873
+	delta_h -120.903 #kJ/mol #15bla/vie
+	-analytic -2.3976207E3 -3.2091227E-1 1.4807364E5 8.4865741E2 -9.0151175E6
+
 Glaucophane
-Na2(Mg3Al2)Si8O22(OH)2 + 14H+ + 8H2O = 2Al+3 + 3Mg+2 + 2Na+ + 8H4SiO4
-     log_k    37.026
-     delta_h -378.727    #kJ/mol        #95rob/hem
-     -analytic -5.095188E+3  -6.8518568E-1  3.2040873E+5  1.8087612E+3  -1.9006796E+7
+Na2(Mg3Al2)Si8O22(OH)2 + 14 H+ + 8 H2O = 2 Al+3 + 3 Mg+2 + 2 Na+ + 8 H4SiO4
+	log_k 37.026
+	delta_h -378.727 #kJ/mol #95rob/hem
+	-analytic -5.095188E3 -6.8518568E-1 3.2040873E5 1.8087612E3 -1.9006796E7
+
 Grossular
-Ca3Al2Si3O12 + 12H+ = 2Al+3 + 3Ca+2 + 3H4SiO4
-     log_k    49.372
-     delta_h -442.383    #kJ/mol        #95rob/hem
-     -analytic -2.9566754E+3  -4.3410622E-1  1.8868769E+5  1.057027E+3  -1.0038715E+7
+Ca3Al2Si3O12 + 12 H+ = 2 Al+3 + 3 Ca+2 + 3 H4SiO4
+	log_k 49.372
+	delta_h -442.383 #kJ/mol #95rob/hem
+	-analytic -2.9566754E3 -4.3410622E-1 1.8868769E5 1.057027E3 -1.0038715E7
 # Hornblende # see Actinolite, Edenite, Pargasite, Ferroactinolite
 
-Heulandite(Na)
-Na2.14Al2.14Si6.86O18:6.17H2O + 8.560H+ + 3.270H2O = 2.140Al+3 + 2.140Na+ + 6.860H4SiO4
-     log_k     2.797
-     delta_h -126.775    #kJ/mol        #09bla
-     -analytic -3.7890714E+3  -4.9720069E-1  2.3269508E+5  1.3423841E+3  -1.4400431E+7
 Heulandite(Ca)
-Ca1.07Al2.14Si6.86O18:6.17H2O + 8.560H+ + 3.270H2O = 2.140Al+3 + 1.070Ca+2 + 6.860H4SiO4
-     log_k     2.457
-     delta_h -139.108    #kJ/mol        #09bla
-     -analytic -3.7607701E+3  -5.0483789E-1  2.3083824E+5  1.3337643E+3  -1.4294418E+7
+Ca1.07Al2.14Si6.86O18:6.17H2O + 8.56 H+ + 3.27 H2O = 2.14 Al+3 + 1.07 Ca+2 + 6.86 H4SiO4
+	log_k 2.457
+	delta_h -139.108 #kJ/mol #09bla
+	-analytic -3.7607701E3 -5.0483789E-1 2.3083824E5 1.3337643E3 -1.4294418E7
+
 # Ilmenite # Ti not in phreeqc.dat
 # FeTiO3 + 2H+ + 1H2O = 1Fe+2 + 1Ti(OH)4
-     # log_k     1.816
-     # delta_h  -87.445    #kJ/mol        #Internal calculation
-     # -analytic -7.7719505E+2  -8.1479565E-2  4.34898E+4  2.7302259E+2  -1.612373E+6
+# log_k 1.816
+# delta_h -87.445 #kJ/mol        #Internal calculation
+# -analytic -7.7719505E+2 -8.1479565E-2 4.34898E+4 2.7302259E+2 -1.612373E+6
+
+Heulandite(Na)
+Na2.14Al2.14Si6.86O18:6.17H2O + 8.56 H+ + 3.27 H2O = 2.14 Al+3 + 2.14 Na+ + 6.86 H4SiO4
+	log_k 2.797
+	delta_h -126.775 #kJ/mol #09bla
+	-analytic -3.7890714E3 -4.9720069E-1 2.3269508E5 1.3423841E3 -1.4400431E7
+
 Jadeite
-NaAl(SiO3)2 + 4H+ + 2H2O = 1Al+3 + 1Na+ + 2H4SiO4
-     log_k     7.561
-     delta_h  -95.502    #kJ/mol        #95rob/hem
-     -analytic -1.3237509E+3  -1.8118316E-1  8.2628986E+4  4.7016122E+2  -4.9060741E+6
+NaAl(SiO3)2 + 4 H+ + 2 H2O = Al+3 + Na+ + 2 H4SiO4
+	log_k 7.561
+	delta_h -95.502 #kJ/mol #95rob/hem
+	-analytic -1.3237509E3 -1.8118316E-1 8.2628986E4 4.7016122E2 -4.9060741E6
+
 Kyanite
-Al2SiO5 + 6H+ = 2Al+3 + 1H4SiO4 + 1H2O
-     log_k    15.936
-     delta_h -240.322    #kJ/mol        #Internal calculation
-     -analytic -1.3447799E+3  -2.0581745E-1  8.5324148E+4  4.7877192E+2  -4.3369481E+6
-Labradorite  # defined for elemental release
+Al2SiO5 + 6 H+ = 2 Al+3 + H4SiO4 + H2O
+	log_k 15.936
+	delta_h -240.322 #kJ/mol #Internal calculation
+	-analytic -1.3447799E3 -2.0581745E-1 8.5324148E4 4.7877192E2 -4.3369481E6
+
+Labradorite # defined for elemental release
 Na0.4Ca0.6Si2.4Al1.6O8 + 8 H2O = 0.4 Na+ + 0.6 Ca+2 + 2.4 H4SiO4 + 1.6 Al(OH)4-
 
 Larnite(alpha)
-Ca2SiO4 + 4H+ = 2Ca+2 + 1H4SiO4
-     log_k    39.044
-     delta_h -238.161    #kJ/mol        #95rob/hem
-     -analytic -8.9908942E+2  -1.301379E-1  6.3335055E+4  3.2296168E+2  -3.0793446E+6
+Ca2SiO4 + 4 H+ = 2 Ca+2 + H4SiO4
+	log_k 39.044
+	delta_h -238.161 #kJ/mol #95rob/hem
+	-analytic -8.9908942E2 -1.301379E-1 6.3335055E4 3.2296168E2 -3.0793446E6
+
 Larnite(beta)
-Ca2SiO4 + 4H+ = 2Ca+2 + 1H4SiO4
-     log_k    39.322
-     #delta_h   0     #kJ/mol
-     -analytic -9.0365527E+2  -1.3027777E-1  6.4015139E+4  3.243254E+2  -3.1477489E+6
+Ca2SiO4 + 4 H+ = 2 Ca+2 + H4SiO4
+	log_k 39.322
+#delta_h 0 #kJ/mol
+	-analytic -9.0365527E2 -1.3027777E-1 6.4015139E4 3.243254E2 -3.1477489E6
+
 Larnite(gamma)
-Ca2SiO4 + 4H+ = 2Ca+2 + 1H4SiO4
-     log_k    41.444
-     #delta_h   0     #kJ/mol
-     -analytic -8.7896206E+2  -1.2907359E-1  6.3430487E+4  3.1585123E+2  -3.1477489E+6
+Ca2SiO4 + 4 H+ = 2 Ca+2 + H4SiO4
+	log_k 41.444
+#delta_h 0 #kJ/mol
+	-analytic -8.7896206E2 -1.2907359E-1 6.3430487E4 3.1585123E2 -3.1477489E6
+
 Laumontite
-Ca(Al2Si4)O12:4H2O + 8H+ = 2Al+3 + 1Ca+2 + 4H4SiO4
-     log_k    11.695
-     delta_h -204.244    #kJ/mol        #96kis/nav
-     -analytic -2.6447429E+3  -3.6684244E-1  1.6419074E+5  9.3900001E+2  -9.6343473E+6
+Ca(Al2Si4)O12:4H2O + 8 H+ = 2 Al+3 + Ca+2 + 4 H4SiO4
+	log_k 11.695
+	delta_h -204.244 #kJ/mol #96kis/nav
+	-analytic -2.6447429E3 -3.6684244E-1 1.6419074E5 9.3900001E2 -9.6343473E6
+
 Leonhardtite
-MgSO4:4H2O = 1Mg+2 + 1SO4-2 + 4H2O
-     log_k    -0.886
-     delta_h  -24.030    #kJ/mol        #74nau/ryz
-     -analytic -1.8009396E+3  -2.6450971E-1  9.9216758E+4  6.5010323E+2  -5.5554353E+6
+MgSO4:4H2O = Mg+2 + SO4-2 + 4 H2O
+	log_k -0.886
+	delta_h -24.03 #kJ/mol #74nau/ryz
+	-analytic -1.8009396E3 -2.6450971E-1 9.9216758E4 6.5010323E2 -5.5554353E6
+
 Leucite # minteq.dat
-        KAlSi2O6 + 2H2O + 4H+ = 2H4SiO4 + Al+3 + K+
-        log_k   6.423
-        delta_h -22.085 kcal
+KAlSi2O6 + 2 H2O + 4 H+ = 2 H4SiO4 + Al+3 + K+
+	log_k 6.423
+	delta_h -22.085 kcal
+
 Lizardite
-Mg3Si2O5(OH)4 + 6H+ = 3Mg+2 + 2H4SiO4 + 1H2O
-     log_k    33.093
-     delta_h -242.552    #kJ/mol        #04eva
-     -analytic -1.8045338E+3  -2.475614E-1  1.1546724E+5  6.4405193E+2  -6.1786442E+6
+Mg3Si2O5(OH)4 + 6 H+ = 3 Mg+2 + 2 H4SiO4 + H2O
+	log_k 33.093
+	delta_h -242.552 #kJ/mol #04eva
+	-analytic -1.8045338E3 -2.475614E-1 1.1546724E5 6.4405193E2 -6.1786442E6
+
 Magnetite
-Fe3O4 + 8H+ = 2Fe+3 + 1Fe+2 + 4H2O
-     log_k    10.362
-     delta_h -215.594    #kJ/mol        #90hem
-     -analytic -1.3520774E+3  -2.1498134E-1  8.0017747E+4  4.8502632E+2  -3.7344997E+6
+Fe3O4 + 8 H+ = 2 Fe+3 + Fe+2 + 4 H2O
+	log_k 10.362
+	delta_h -215.594 #kJ/mol #90hem
+	-analytic -1.3520774E3 -2.1498134E-1 8.0017747E4 4.8502632E2 -3.7344997E6
+
 Microcline
-K(AlSi3)O8 + 4H+ + 4H2O = 1Al+3 + 1K+ + 3H4SiO4
-     log_k     0.015
-     delta_h  -49.203    #kJ/mol        #95rob/hem
-     -analytic -1.6018728E+3  -2.1339241E-1  9.9207574E+4  5.6723025E+2  -6.2943433E+6
+K(AlSi3)O8 + 4 H+ + 4 H2O = Al+3 + K+ + 3 H4SiO4
+	log_k 0.015
+	delta_h -49.203 #kJ/mol #95rob/hem
+	-analytic -1.6018728E3 -2.1339241E-1 9.9207574E4 5.6723025E2 -6.2943433E6
+
 Montmorillonite(HcCa)
-Ca0.3Mg0.6Al1.4Si4O10(OH)2 + 6H+ + 4H2O = 1.400Al+3 + 0.300Ca+2 + 0.600Mg+2 + 4H4SiO4
-     log_k     6.903
-     delta_h -154.564    #kJ/mol        #15bla/vie
-     -analytic -2.3616529E+3  -3.1379357E-1  1.4899818E+5  8.3431323E+2  -9.0744862E+6
+Ca0.3Mg0.6Al1.4Si4O10(OH)2 + 6 H+ + 4 H2O = 1.4 Al+3 + 0.3 Ca+2 + 0.6 Mg+2 + 4 H4SiO4
+	log_k 6.903
+	delta_h -154.564 #kJ/mol #15bla/vie
+	-analytic -2.3616529E3 -3.1379357E-1 1.4899818E5 8.3431323E2 -9.0744862E6
+
 Montmorillonite(HcK)
-K0.6Mg0.6Al1.4Si4O10(OH)2 + 6H+ + 4H2O = 1.400Al+3 + 0.600K+ + 0.600Mg+2 + 4H4SiO4
-     log_k     4.449
-     delta_h -119.628    #kJ/mol        #15bla/vie
-     -analytic -2.3324885E+3  -3.0832834E-1  1.4605682E+5  8.2462838E+2  -9.022722E+6
+K0.6Mg0.6Al1.4Si4O10(OH)2 + 6 H+ + 4 H2O = 1.4 Al+3 + 0.6 K+ + 0.6 Mg+2 + 4 H4SiO4
+	log_k 4.449
+	delta_h -119.628 #kJ/mol #15bla/vie
+	-analytic -2.3324885E3 -3.0832834E-1 1.4605682E5 8.2462838E2 -9.022722E6
+
 Montmorillonite(HcMg)
-Mg0.3Mg0.6Al1.4Si4O10(OH)2 + 6H+ + 4H2O = 1.400Al+3 + 0.900Mg+2 + 4H4SiO4
-     log_k     5.996
-     delta_h -156.964    #kJ/mol        #15bla/vie
-     -analytic -2.3909331E+3  -3.1726069E-1  1.5070041E+5  8.4429278E+2  -9.163021E+6
+Mg0.3Mg0.6Al1.4Si4O10(OH)2 + 6 H+ + 4 H2O = 1.4 Al+3 + 0.9 Mg+2 + 4 H4SiO4
+	log_k 5.996
+	delta_h -156.964 #kJ/mol #15bla/vie
+	-analytic -2.3909331E3 -3.1726069E-1 1.5070041E5 8.4429278E2 -9.163021E6
+
 Montmorillonite(HcNa)
-Na0.6Mg0.6Al1.4Si4O10(OH)2 + 6H+ + 4H2O = 1.400Al+3 + 0.600Mg+2 + 0.600Na+ + 4H4SiO4
-     log_k     5.472
-     delta_h -135.658    #kJ/mol        #15bla/vie
-     -analytic -2.3671642E+3  -3.1193536E-1  1.486659E+5  8.3634354E+2  -9.1085654E+6
+Na0.6Mg0.6Al1.4Si4O10(OH)2 + 6 H+ + 4 H2O = 1.4 Al+3 + 0.6 Mg+2 + 0.6 Na+ + 4 H4SiO4
+	log_k 5.472
+	delta_h -135.658 #kJ/mol #15bla/vie
+	-analytic -2.3671642E3 -3.1193536E-1 1.486659E5 8.3634354E2 -9.1085654E6
+
 Montmorillonite(MgCa)
-Ca0.17Mg0.34Al1.66Si4O10(OH)2 + 6H+ + 4H2O = 1.660Al+3 + 0.170Ca+2 + 0.340Mg+2 + 4H4SiO4
-     log_k     4.222
-     delta_h -146.668    #kJ/mol        #15bla/vie
-     -analytic -2.3648299E+3  -3.1580182E-1  1.4861699E+5  8.3532612E+2  -9.0862785E+6
+Ca0.17Mg0.34Al1.66Si4O10(OH)2 + 6 H+ + 4 H2O = 1.66 Al+3 + 0.17 Ca+2 + 0.34 Mg+2 + 4 H4SiO4
+	log_k 4.222
+	delta_h -146.668 #kJ/mol #15bla/vie
+	-analytic -2.3648299E3 -3.1580182E-1 1.4861699E5 8.3532612E2 -9.0862785E6
+
 Montmorillonite(MgK)
-K0.34Mg0.34Al1.66Si4O10(OH)2 + 6H+ + 4H2O = 1.660Al+3 + 0.340K+ + 0.340Mg+2 + 4H4SiO4
-     log_k     2.830
-     delta_h -126.865    #kJ/mol        #15bla/vie
-     -analytic -2.3483045E+3  -3.1270489E-1  1.4694997E+5  8.2983827E+2  -9.056946E+6
+K0.34Mg0.34Al1.66Si4O10(OH)2 + 6 H+ + 4 H2O = 1.66 Al+3 + 0.34 K+ + 0.34 Mg+2 + 4 H4SiO4
+	log_k 2.83
+	delta_h -126.865 #kJ/mol #15bla/vie
+	-analytic -2.3483045E3 -3.1270489E-1 1.4694997E5 8.2983827E2 -9.056946E6
+
 Montmorillonite(MgMg)
-Mg0.17Mg0.34Al1.66Si4O10(OH)2 + 6H+ + 4H2O = 1.660Al+3 + 0.510Mg+2 + 4H4SiO4
-     log_k     3.708
-     delta_h -148.028    #kJ/mol        #15bla/vie
-     -analytic -2.3814282E+3  -3.1776702E-1  1.4958186E+5  8.4098328E+2  -9.1364559E+6
+Mg0.17Mg0.34Al1.66Si4O10(OH)2 + 6 H+ + 4 H2O = 1.66 Al+3 + 0.51 Mg+2 + 4 H4SiO4
+	log_k 3.708
+	delta_h -148.028 #kJ/mol #15bla/vie
+	-analytic -2.3814282E3 -3.1776702E-1 1.4958186E5 8.4098328E2 -9.1364559E6
+
 Montmorillonite(MgNa)
-Na0.34Mg0.34Al1.66Si4O10(OH)2 + 6H+ + 4H2O = 1.660Al+3 + 0.340Mg+2 + 0.340Na+ + 4H4SiO4
-     log_k     3.411
-     delta_h -135.953    #kJ/mol        #15bla/vie
-     -analytic -2.3679565E+3  -3.1474933E-1  1.4842879E+5  8.3647775E+2  -9.1055977E+6
+Na0.34Mg0.34Al1.66Si4O10(OH)2 + 6 H+ + 4 H2O = 1.66 Al+3 + 0.34 Mg+2 + 0.34 Na+ + 4 H4SiO4
+	log_k 3.411
+	delta_h -135.953 #kJ/mol #15bla/vie
+	-analytic -2.3679565E3 -3.1474933E-1 1.4842879E5 8.3647775E2 -9.1055977E6
+
 MordeniteB # (Ca)
-Ca0.515Al1.03Si4.97O12:3.1H2O + 4.120H+ + 4.780H2O = 1.030Al+3 + 0.515Ca+2 + 4.970H4SiO4
-     log_k    -2.898
-     delta_h  -56.278    #kJ/mol        #09bla
-     -analytic -2.3577543E+3  -2.9682032E-1  1.4847577E+5  8.2993876E+2  -9.6241393E+6
+Ca0.515Al1.03Si4.97O12:3.1H2O + 4.12 H+ + 4.78 H2O = 1.03 Al+3 + 0.515 Ca+2 + 4.97 H4SiO4
+	log_k -2.898
+	delta_h -56.278 #kJ/mol #09bla
+	-analytic -2.3577543E3 -2.9682032E-1 1.4847577E5 8.2993876E2 -9.6241393E6
+
 MordeniteJ
-Ca0.289Na0.362Al0.94Si5.06O12:3.468H2O + 3.760H+ + 4.772H2O = 0.940Al+3 + 0.289Ca+2 + 0.362Na+ + 5.060H4SiO4
-     log_k    -4.160
-     delta_h  -29.442    #kJ/mol        #92joh/tas
-     -analytic -2.3112502E+3  -2.9430315E-1  1.4403365E+5  8.1541676E+2  -9.418252E+6
+Ca0.289Na0.362Al0.94Si5.06O12:3.468H2O + 3.76 H+ + 4.772 H2O = 0.94 Al+3 + 0.289 Ca+2 + 0.362 Na+ + 5.06 H4SiO4
+	log_k -4.16
+	delta_h -29.442 #kJ/mol #92joh/tas
+	-analytic -2.3112502E3 -2.9430315E-1 1.4403365E5 8.1541676E2 -9.418252E6
+
 Muscovite # (ordered)
-KAl2(AlSi3)O10(OH)2 + 10H+ = 3Al+3 + 1K+ + 3H4SiO4
-     log_k    11.353
-     delta_h -253.923    #kJ/mol        #06bla/pia
-     -analytic -2.5862792E+3  -3.7607072E-1  1.5907562E+5  9.2024545E+2  -8.9668534E+6
+KAl2(AlSi3)O10(OH)2 + 10 H+ = 3 Al+3 + K+ + 3 H4SiO4
+	log_k 11.353
+	delta_h -253.923 #kJ/mol #06bla/pia
+	-analytic -2.5862792E3 -3.7607072E-1 1.5907562E5 9.2024545E2 -8.9668534E6
+
 Natrolite
-Na2(Al2Si3)O10:2H2O + 8H+ = 2Al+3 + 2Na+ + 3H4SiO4
-     log_k    19.326
-     delta_h -215.463    #kJ/mol        #83joh/flo
-     -analytic -2.303612E+3  -3.1993458E-1  1.4352482E+5  8.1980235E+2  -8.1431211E+6
+Na2(Al2Si3)O10:2H2O + 8 H+ = 2 Al+3 + 2 Na+ + 3 H4SiO4
+	log_k 19.326
+	delta_h -215.463 #kJ/mol #83joh/flo
+	-analytic -2.303612E3 -3.1993458E-1 1.4352482E5 8.1980235E2 -8.1431211E6
+
 Nepheline
-Na(AlSi)O4 + 4H+ = 1Al+3 + 1Na+ + 1H4SiO4
-     log_k    14.077
-     delta_h -144.506    #kJ/mol        #Internal calculation
-     -analytic -9.7409139E+2  -1.3955693E-1  6.2423687E+4  3.467383E+2  -3.3400695E+6
+Na(AlSi)O4 + 4 H+ = Al+3 + Na+ + H4SiO4
+	log_k 14.077
+	delta_h -144.506 #kJ/mol #Internal calculation
+	-analytic -9.7409139E2 -1.3955693E-1 6.2423687E4 3.467383E2 -3.3400695E6
+
 Oligoclase # defined for elemental release
 Na0.8Ca0.2Si2.8Al1.2O8 + 8 H2O = 0.8 Na+ + 0.2 Ca+2 + 2.8 H4SiO4 + 1.2 Al(OH)4-
 
@@ -2261,155 +2326,181 @@ Palygorskite # defined for elemental release
 Mg2Al2Si8O20(OH)2:8H2O + 10 H+ + 2 H2O = 2 Mg+2 + 2 Al+3 + 8 H4SiO4
 
 Paragonite
-NaAl2(AlSi3)O10(OH)2 + 10H+ = 3Al+3 + 1Na+ + 3H4SiO4
-     log_k    16.804
-     delta_h -294.623    #kJ/mol        #96rou/hov
-     -analytic -2.6452559E+3  -3.8247258E-1  1.64246E+5  9.4070011E+2  -9.1107641E+6
+NaAl2(AlSi3)O10(OH)2 + 10 H+ = 3 Al+3 + Na+ + 3 H4SiO4
+	log_k 16.804
+	delta_h -294.623 #kJ/mol #96rou/hov
+	-analytic -2.6452559E3 -3.8247258E-1 1.64246E5 9.4070011E2 -9.1107641E6
+
 Pargasite # Hornblende
-Na(Ca2Mg4Al)(Al2Si6)O22(OH)2 + 22H+ = 3Al+3 + 2Ca+2 + 4Mg+2 + 1Na+ + 6H4SiO4
-     log_k   104.557
-     delta_h -940.614    #kJ/mol        #Internal calculation
-     -analytic -5.7962939E+3  -8.2700886E-1  3.7555969E+5  2.0652064E+3  -1.9772394E+7
+Na(Ca2Mg4Al)(Al2Si6)O22(OH)2 + 22 H+ = 3 Al+3 + 2 Ca+2 + 4 Mg+2 + Na+ + 6 H4SiO4
+	log_k 104.557
+	delta_h -940.614 #kJ/mol #Internal calculation
+	-analytic -5.7962939E3 -8.2700886E-1 3.7555969E5 2.0652064E3 -1.9772394E7
+
 Phlogopite
-KMg3(AlSi3)O10(OH)2 + 10H+ = 1Al+3 + 1K+ + 3Mg+2 + 3H4SiO4
-     log_k    41.098
-     delta_h -353.123    #kJ/mol        #92cir/nav
-     -analytic -2.7194067E+3  -3.8106546E-1  1.7318081E+5  9.69566E+2  -9.4102646E+6
+KMg3(AlSi3)O10(OH)2 + 10 H+ = Al+3 + K+ + 3 Mg+2 + 3 H4SiO4
+	log_k 41.098
+	delta_h -353.123 #kJ/mol #92cir/nav
+	-analytic -2.7194067E3 -3.8106546E-1 1.7318081E5 9.69566E2 -9.4102646E6
+
 Prehnite
-Ca2Al2Si3O10(OH)2 + 10H+ = 2Al+3 + 2Ca+2 + 3H4SiO4
-     log_k    32.596
-     delta_h -339.617    #kJ/mol        #98cha/kru
-     -analytic -2.6255465E+3  -3.8041883E-1  1.6586587E+5  9.3642007E+2  -9.0549681E+6
+Ca2Al2Si3O10(OH)2 + 10 H+ = 2 Al+3 + 2 Ca+2 + 3 H4SiO4
+	log_k 32.596
+	delta_h -339.617 #kJ/mol #98cha/kru
+	-analytic -2.6255465E3 -3.8041883E-1 1.6586587E5 9.3642007E2 -9.0549681E6
+
 Pyrophyllite
-Al2Si4O10(OH)2 + 6H+ + 4H2O = 2Al+3 + 4H4SiO4
-     log_k    -0.418
-     delta_h -128.924    #kJ/mol        #95rob/hem
-     -analytic -2.3595061E+3  -3.237303E-1  1.4585394E+5  8.3524091E+2  -8.9193526E+6
+Al2Si4O10(OH)2 + 6 H+ + 4 H2O = 2 Al+3 + 4 H4SiO4
+	log_k -0.418
+	delta_h -128.924 #kJ/mol #95rob/hem
+	-analytic -2.3595061E3 -3.237303E-1 1.4585394E5 8.3524091E2 -8.9193526E6
+
 Pyrrhotite(Hx) # Pyrrhotite
-FeS + 1H+ = 1Fe+2 + 1HS-
-     log_k    -3.679
-     delta_h  -10.009    #kJ/mol        #05wal/pel
-     -analytic -1.1321823E+3  -1.8235764E-1  6.1304821E+4  4.1103628E+2  -3.5403537E+6
+FeS + H+ = Fe+2 + HS-
+	log_k -3.679
+	delta_h -10.009 #kJ/mol #05wal/pel
+	-analytic -1.1321823E3 -1.8235764E-1 6.1304821E4 4.1103628E2 -3.5403537E6
+
 Pyrrhotite(Mc) # Pyrrhotite
-FeS + 1H+ = 1Fe+2 + 1HS-
-     log_k    -3.679
-     delta_h  -10.009    #kJ/mol        #05wal/pel
-     -analytic -1.1321823E+3  -1.8235764E-1  6.1304821E+4  4.1103628E+2  -3.5403537E+6
+FeS + H+ = Fe+2 + HS-
+	log_k -3.679
+	delta_h -10.009 #kJ/mol #05wal/pel
+	-analytic -1.1321823E3 -1.8235764E-1 6.1304821E4 4.1103628E2 -3.5403537E6
+
 Rhyolite # a mixture of minerals, defined for elemental release...
 Na0.078K0.046Al0.26Si1.23O2.912 + 3.048 H2O = 0.136 H+ + 0.078 Na+ + 0.046 K+ + 0.26 Al(OH)4- + 1.23 H4SiO4
 
 Riebeckite
-Na2(Fe3Fe2)Si8O22(OH)2 + 14H+ + 8H2O = 3Fe+2 + 2Na+ + 8H4SiO4 + 2Fe+3
-     log_k     9.199
-     delta_h -197.377    #kJ/mol        #98hol/pow
-     -analytic -5.0079102E+3  -6.7170777E-1  3.0608951E+5  1.7785742E+3  -1.8686839E+7
+Na2(Fe3Fe2)Si8O22(OH)2 + 14 H+ + 8 H2O = 3 Fe+2 + 2 Na+ + 8 H4SiO4 + 2 Fe+3
+	log_k 9.199
+	delta_h -197.377 #kJ/mol #98hol/pow
+	-analytic -5.0079102E3 -6.7170777E-1 3.0608951E5 1.7785742E3 -1.8686839E7
+
 Saponite(Ca)
-Ca0.17Mg3Al0.34Si3.66O10(OH)2 + 7.360H+ + 2.640H2O = 0.340Al+3 + 0.170Ca+2 + 3Mg+2 + 3.660H4SiO4
-     log_k    29.355
-     delta_h -262.766    #kJ/mol        #15bla/vie
-     -analytic -2.5667428E+3  -3.4039957E-1  1.6475488E+5  9.099285E+2  -9.472597E+6
+Ca0.17Mg3Al0.34Si3.66O10(OH)2 + 7.36 H+ + 2.64 H2O = 0.34 Al+3 + 0.17 Ca+2 + 3 Mg+2 + 3.66 H4SiO4
+	log_k 29.355
+	delta_h -262.766 #kJ/mol #15bla/vie
+	-analytic -2.5667428E3 -3.4039957E-1 1.6475488E5 9.099285E2 -9.472597E6
+
 Saponite(FeCa)
-Ca0.17Mg2FeAl0.34Si3.66O10(OH)2 + 7.360H+ + 2.640H2O = 0.340Al+3 + 0.170Ca+2 + 1Fe+2 + 2Mg+2 + 3.660H4SiO4
-     log_k    26.569
-     delta_h -250.636    #kJ/mol        #15bla/vie
-     -analytic -2.5356344E+3  -3.373844E-1  1.6236385E+5  8.9871835E+2  -9.386812E+6
+Ca0.17Mg2FeAl0.34Si3.66O10(OH)2 + 7.36 H+ + 2.64 H2O = 0.34 Al+3 + 0.17 Ca+2 + Fe+2 + 2 Mg+2 + 3.66 H4SiO4
+	log_k 26.569
+	delta_h -250.636 #kJ/mol #15bla/vie
+	-analytic -2.5356344E3 -3.373844E-1 1.6236385E5 8.9871835E2 -9.386812E6
+
 Saponite(FeK)
-K0.34Mg2FeAl0.34Si3.66O10(OH)2 + 7.360H+ + 2.640H2O = 0.340Al+3 + 1Fe+2 + 0.340K+ + 2Mg+2 + 3.660H4SiO4
-     log_k    25.398
-     delta_h -232.093    #kJ/mol        #15bla/vie
-     -analytic -2.515955E+3  -3.3384661E-1  1.6058454E+5  8.9209651E+2  -9.3470003E+6
+K0.34Mg2FeAl0.34Si3.66O10(OH)2 + 7.36 H+ + 2.64 H2O = 0.34 Al+3 + Fe+2 + 0.34 K+ + 2 Mg+2 + 3.66 H4SiO4
+	log_k 25.398
+	delta_h -232.093 #kJ/mol #15bla/vie
+	-analytic -2.515955E3 -3.3384661E-1 1.6058454E5 8.9209651E2 -9.3470003E6
+
 Saponite(FeMg)
-Mg0.17Mg2FeAl0.34Si3.66O10(OH)2 + 7.360H+ + 2.640H2O = 0.340Al+3 + 1Fe+2 + 2.170Mg+2 + 3.660H4SiO4
-     log_k    26.022
-     delta_h -251.806    #kJ/mol        #15bla/vie
-     -analytic -2.5507675E+3  -3.3914471E-1  1.6323608E+5  9.0384868E+2  -9.4321235E+6
+Mg0.17Mg2FeAl0.34Si3.66O10(OH)2 + 7.36 H+ + 2.64 H2O = 0.34 Al+3 + Fe+2 + 2.17 Mg+2 + 3.66 H4SiO4
+	log_k 26.022
+	delta_h -251.806 #kJ/mol #15bla/vie
+	-analytic -2.5507675E3 -3.3914471E-1 1.6323608E5 9.0384868E2 -9.4321235E6
+
 Saponite(FeNa)
-Na0.34Mg2FeAl0.34Si3.66O10(OH)2 + 7.360H+ + 2.640H2O = 0.340Al+3 + 1Fe+2 + 2Mg+2 + 0.340Na+ + 3.660H4SiO4
-     log_k    25.896
-     delta_h -240.711    #kJ/mol        #15bla/vie
-     -analytic -2.5368817E+3  -3.3606965E-1  1.6211086E+5  8.9919435E+2  -9.3999007E+6
+Na0.34Mg2FeAl0.34Si3.66O10(OH)2 + 7.36 H+ + 2.64 H2O = 0.34 Al+3 + Fe+2 + 2 Mg+2 + 0.34 Na+ + 3.66 H4SiO4
+	log_k 25.896
+	delta_h -240.711 #kJ/mol #15bla/vie
+	-analytic -2.5368817E3 -3.3606965E-1 1.6211086E5 8.9919435E2 -9.3999007E6
+
 Saponite(K)
-K0.33Mg3Al0.33Si3.67O10(OH)2 + 7.320H+ + 2.680H2O = 0.330Al+3 + 0.330K+ + 3Mg+2 + 3.670H4SiO4
-     log_k    27.430
-     delta_h -239.483    #kJ/mol        #15bla/vie
-     -analytic -2.544416E+3  -3.3629993E-1  1.6263915E+5  9.0231366E+2  -9.4312976E+6
+K0.33Mg3Al0.33Si3.67O10(OH)2 + 7.32 H+ + 2.68 H2O = 0.33 Al+3 + 0.33 K+ + 3 Mg+2 + 3.67 H4SiO4
+	log_k 27.43
+	delta_h -239.483 #kJ/mol #15bla/vie
+	-analytic -2.544416E3 -3.3629993E-1 1.6263915E5 9.0231366E2 -9.4312976E6
+
 Saponite(Mg)
-Mg0.17Mg3Al0.34Si3.66O10(OH)2 + 7.360H+ + 2.640H2O = 0.340Al+3 + 3.170Mg+2 + 3.660H4SiO4
-     log_k    28.810
-     delta_h -263.946    #kJ/mol        #15bla/vie
-     -analytic -2.5818719E+3  -3.4215988E-1  1.6562747E+5  9.1505763E+2  -9.5179085E+6
+Mg0.17Mg3Al0.34Si3.66O10(OH)2 + 7.36 H+ + 2.64 H2O = 0.34 Al+3 + 3.17 Mg+2 + 3.66 H4SiO4
+	log_k 28.81
+	delta_h -263.946 #kJ/mol #15bla/vie
+	-analytic -2.5818719E3 -3.4215988E-1 1.6562747E5 9.1505763E2 -9.5179085E6
+
 Saponite(Na)
-Na0.33Mg3Al0.33Si3.67O10(OH)2 + 7.320H+ + 2.680H2O = 0.330Al+3 + 3Mg+2 + 0.330Na+ + 3.670H4SiO4
-     log_k    27.971
-     delta_h -248.219    #kJ/mol        #15bla/vie
-     -analytic -2.5647603E+3  -3.3846001E-1  1.6414122E+5  9.0921188E+2  -9.482682E+6
+Na0.33Mg3Al0.33Si3.67O10(OH)2 + 7.32 H+ + 2.68 H2O = 0.33 Al+3 + 3 Mg+2 + 0.33 Na+ + 3.67 H4SiO4
+	log_k 27.971
+	delta_h -248.219 #kJ/mol #15bla/vie
+	-analytic -2.5647603E3 -3.3846001E-1 1.6414122E5 9.0921188E2 -9.482682E6
+
 Saponite(SapCa)
-(Na0.394K0.021Ca0.038)(Si3.569Al0.397)(Mg2.949Fe0.055)O10(OH)2 + 7.724H+ + 2.276H2O = 0.397Al+3 + 0.038Ca+2 + 0.034Fe+3 + 0.021K+ + 2.949Mg+2 + 0.394Na+ + 3.569H4SiO4 + 0.021Fe+2
-     log_k    31.473
-     delta_h -277.172    #kJ/mol        #13gai/bla
-     -analytic -2.5790231E+3  -3.508959E-1  1.6429225E+5  9.168404E+2  -9.2969386E+6
+(Na0.394K0.021Ca0.038)(Si3.569Al0.397)(Mg2.949Fe0.055)O10(OH)2 + 7.724 H+ + 2.276 H2O = 0.397 Al+3 + 0.038 Ca+2 + 0.034 Fe+3 + 0.021 K+ + 2.949 Mg+2 + 0.394 Na+ + 3.569 H4SiO4 + 0.021 Fe+2
+	log_k 31.473
+	delta_h -277.172 #kJ/mol #13gai/bla
+	-analytic -2.5790231E3 -3.508959E-1 1.6429225E5 9.168404E2 -9.2969386E6
+
 Scolecite
-CaAl2Si3O10:3H2O + 8H+ = 2Al+3 + 1Ca+2 + 3H4SiO4 + 1H2O
-     log_k    16.647
-     delta_h -233.213    #kJ/mol        #83joh/flo
-     -analytic -2.3692738E+3  -3.4026162E-1  1.4623007E+5  8.4431312E+2  -8.2035956E+6
+CaAl2Si3O10:3H2O + 8 H+ = 2 Al+3 + Ca+2 + 3 H4SiO4 + H2O
+	log_k 16.647
+	delta_h -233.213 #kJ/mol #83joh/flo
+	-analytic -2.3692738E3 -3.4026162E-1 1.4623007E5 8.4431312E2 -8.2035956E6
+
 Smectite # (MX80)
-Na0.409K0.024Ca0.009(Si3.738Al0.262)(Al1.598Mg0.214Fe0.208)O10(OH)2 + 7.048H+ + 2.952H2O = 1.860Al+3 + 0.009Ca+2 + 0.173Fe+3 + 0.024K+ + 0.214Mg+2 + 0.409Na+ + 3.738H4SiO4 + 0.035Fe+2
-     log_k     5.278
-     delta_h -175.308    #kJ/mol        #12gai/bla
-     -analytic -2.4267042E+3  -3.3712249E-1  1.5038583E+5  8.6021197E+2  -8.9284687E+6
+Na0.409K0.024Ca0.009(Si3.738Al0.262)(Al1.598Mg0.214Fe0.208)O10(OH)2 + 7.048 H+ + 2.952 H2O = 1.86 Al+3 + 0.009 Ca+2 + 0.173 Fe+3 + 0.024 K+ + 0.214 Mg+2 + 0.409 Na+ + 3.738 H4SiO4 + 0.035 Fe+2
+	log_k 5.278
+	delta_h -175.308 #kJ/mol #12gai/bla
+	-analytic -2.4267042E3 -3.3712249E-1 1.5038583E5 8.6021197E2 -8.9284687E6
+
 Smectite(MX80:3.989H2O)
-Na0.409K0.024Ca0.009(Si3.738Al0.262)(Al1.598Mg0.214Fe0.208)O10(OH)2:3.989H2O + 7.048H+ = 1.860Al+3 + 0.009Ca+2 + 0.173Fe+3 + 0.024K+ + 0.214Mg+2 + 0.409Na+ + 3.738H4SiO4 + 0.035Fe+2 + 1.037H2O
-     log_k     1.774
-     delta_h -148.524    #kJ/mol        #12gai/bla
-     -analytic -2.3838609E+3  -3.2232449E-1  1.4844358E+5  8.4261556E+2  -8.9910004E+6
+Na0.409K0.024Ca0.009(Si3.738Al0.262)(Al1.598Mg0.214Fe0.208)O10(OH)2:3.989H2O + 7.048 H+ = 1.86 Al+3 + 0.009 Ca+2 + 0.173 Fe+3 + 0.024 K+ + 0.214 Mg+2 + 0.409 Na+ + 3.738 H4SiO4 + 0.035 Fe+2 + 1.037 H2O
+	log_k 1.774
+	delta_h -148.524 #kJ/mol #12gai/bla
+	-analytic -2.3838609E3 -3.2232449E-1 1.4844358E5 8.4261556E2 -8.9910004E6
+
 Smectite(MX80:5.189H2O)
-Na0.409K0.024Ca0.009(Si3.738Al0.262)(Al1.598Mg0.214Fe0.208)O10(OH)2:5.189H2O + 7.048H+ = 1.860Al+3 + 0.009Ca+2 + 0.173Fe+3 + 0.024K+ + 0.214Mg+2 + 0.409Na+ + 3.738H4SiO4 + 0.035Fe+2 + 2.237H2O
-     log_k     1.435
-     delta_h -140.430    #kJ/mol        #12gai/bla
-     -analytic -2.3706061E+3  -3.2008903E-1  1.4737914E+5  8.3812012E+2  -8.9524821E+6
+Na0.409K0.024Ca0.009(Si3.738Al0.262)(Al1.598Mg0.214Fe0.208)O10(OH)2:5.189H2O + 7.048 H+ = 1.86 Al+3 + 0.009 Ca+2 + 0.173 Fe+3 + 0.024 K+ + 0.214 Mg+2 + 0.409 Na+ + 3.738 H4SiO4 + 0.035 Fe+2 + 2.237 H2O
+	log_k 1.435
+	delta_h -140.43 #kJ/mol #12gai/bla
+	-analytic -2.3706061E3 -3.2008903E-1 1.4737914E5 8.3812012E2 -8.9524821E6
+
 Spodumene # from core10.dat
-     LiAlSi2O6 + 4 H+ + 2 H2O = Al+3 + Li+ + 2 H4SiO4
-     log_k       6.9972
-     -delta_H   -89.1817
-     -analytic   -9.8111 2.1191e-3 9.6920e3 -3.0484 -7.8822e5
-     -Vm         58.37
+LiAlSi2O6 + 4 H+ + 2 H2O = Al+3 + Li+ + 2 H4SiO4
+	log_k 6.9972
+	delta_h -89.1817
+	-analytic -9.8111 2.1191e-3 9.692e3 -3.0484 -7.8822e5
+	-Vm 58.37
+
 Staurolite
-Fe2Al9Si4O23(OH) + 31H+ = 9Al+3 + 2Fe+2 + 4H4SiO4 + 8H2O
-     log_k   216.340
-     delta_h -1956.484   #kJ/mol        #87woo/gar
-     -analytic -6.5297334E+3  -1.0061427E+0  4.5225123E+5  2.3281295E+3  -2.0588442E+7
+Fe2Al9Si4O23(OH) + 31 H+ = 9 Al+3 + 2 Fe+2 + 4 H4SiO4 + 8 H2O
+	log_k 216.34
+	delta_h -1956.484 #kJ/mol #87woo/gar
+	-analytic -6.5297334E3 -1.0061427 4.5225123E5 2.3281295E3 -2.0588442E7
+
 Stilbite
-NaCa2(Al5Si13)O36:16H2O + 20H+ = 5Al+3 + 2Ca+2 + 1Na+ + 13H4SiO4
-     log_k    23.044
-     delta_h -403.823    #kJ/mol        #01fri/neu
-     -analytic -7.4700792E+3  -1.0099722E+0  4.6170528E+5  2.6510812E+3  -2.7934606E+7
+NaCa2(Al5Si13)O36:16H2O + 20 H+ = 5 Al+3 + 2 Ca+2 + Na+ + 13 H4SiO4
+	log_k 23.044
+	delta_h -403.823 #kJ/mol #01fri/neu
+	-analytic -7.4700792E3 -1.0099722 4.6170528E5 2.6510812E3 -2.7934606E7
+
 Thomsonite # defined for elemental release
-Na0.5CaAl2.5Si2.5O10:3H2O + 10H+ = 2.5 Al+3 + 0.5 Na+ + Ca+2 + 2.5 H4SiO4 + 3 H2O
+Na0.5CaAl2.5Si2.5O10:3H2O + 10 H+ = 2.5 Al+3 + 0.5 Na+ + Ca+2 + 2.5 H4SiO4 + 3 H2O
 
 Tourmaline # defined for elemental release
 NaFe1.5Mg1.5Al6B3Si6O27(OH)4 + 26 H2O + H+ = Na+ + 1.5 Fe+2 + 1.5 Mg+2 + 6 Al(OH)4- + 3 H3BO3 + 6 H4SiO4
 
 Tremolite
-(Ca2Mg5)Si8O22(OH)2 + 14H+ + 8H2O = 2Ca+2 + 5Mg+2 + 8H4SiO4
-     log_k    67.281
-     delta_h -502.247    #kJ/mol        #95rob/hem
-     -analytic -5.0977019E+3  -6.8545317E-1  3.2680746E+5  1.8129659E+3  -1.8919407E+7
+(Ca2Mg5)Si8O22(OH)2 + 14 H+ + 8 H2O = 2 Ca+2 + 5 Mg+2 + 8 H4SiO4
+	log_k 67.281
+	delta_h -502.247 #kJ/mol #95rob/hem
+	-analytic -5.0977019E3 -6.8545317E-1 3.2680746E5 1.8129659E3 -1.8919407E7
+
 # Uraninite
 #        UO2 + 4 H+ = U+4 + 2 H2O
 #        log_k          -3.490
 #        delta_h        -18.630 kcal
-Wollastonite
-CaSiO3 + 2H+ + 1H2O = 1Ca+2 + 1H4SiO4
-     log_k    14.047
-     delta_h  -85.986    #kJ/mol        #78hel/del,92ajoh
-     -analytic -6.3184784E+2  -8.6944016E-2  4.1722732E+4  2.2563038E+2  -2.3494013E+6
-Zoisite
-Ca2Al3Si3O12(OH) + 13H+ = 3Al+3 + 2Ca+2 + 3H4SiO4 + 1H2O
-     log_k    43.848
-     delta_h -485.113    #kJ/mol        #01sme/fra
-     -analytic -3.1722373E+3  -4.6912132E-1  2.0150433E+5  1.1315082E+3  -1.0643978E+7
 
+Wollastonite
+CaSiO3 + 2 H+ + H2O = Ca+2 + H4SiO4
+	log_k 14.047
+	delta_h -85.986 #kJ/mol #78hel/del,92ajoh
+	-analytic -6.3184784E2 -8.6944016E-2 4.1722732E4 2.2563038E2 -2.3494013E6
+
+Zoisite
+Ca2Al3Si3O12(OH) + 13 H+ = 3 Al+3 + 2 Ca+2 + 3 H4SiO4 + H2O
+	log_k 43.848
+	delta_h -485.113 #kJ/mol #01sme/fra
+	-analytic -3.1722373E3 -4.6912132E-1 2.0150433E5 1.1315082E3 -1.0643978E7
 
 RATE_PARAMETERS_PK
 #               Acid                    Neutral         Base
@@ -2673,10 +2764,10 @@ Montmorillonite
 -end 
 END
 
-# Example input files for KINETICS calculations
-#
-# compare Albite kinetics using rates from the compilations
-# =========================================================
+# # Example input files for KINETICS calculations
+# #
+# # compare Albite kinetics using rates from the compilations
+# # =========================================================
 
 # KINETICS 1
 # Albite_PK
@@ -2743,8 +2834,8 @@ END
 # 50 i = step_no : plot_xy ph(i), lk(i), line_width = 0, color = Black, y_axis = 2, symbol_size = 10, symbol = Circle
 # END
 
-# compare rates for calcite dissolution
-# =====================================
+# # compare rates for calcite dissolution
+# # =====================================
 
 # USER_GRAPH 1; -active false
 
@@ -2786,8 +2877,8 @@ END
 # USER_GRAPH 2; -headings h Plummer.Wigley.Parkhurst
 # END
 
-# compare rates for quartz dissolution
-# =====================================
+# # compare rates for quartz dissolution
+# # =====================================
 
 # USER_GRAPH 2; -active false
 # SOLUTION 1
@@ -2854,8 +2945,8 @@ END
 # -headings H Rimstidt.et.al._NaCl
 # END
 
-# Example input file for calculating montmorillonite dissolution
-# ==============================================================
+# # Example input file for calculating montmorillonite dissolution
+# # ==============================================================
 
 # USER_GRAPH 3; -active false
 
@@ -2961,7 +3052,7 @@ END
 # -cvode true
 # INCREMENTAL_REACTIONS true
 # USER_GRAPH 4
-    # -headings               time Na K Mg Ca
+    # -headings               time Na K Mg Ca mm_diss
     # -axis_titles            "Time / days" "Molality" "Montmorillonite dissolved / (mmol/kgw)"
     # -axis_scale x_axis      auto auto auto auto log
     # -axis_scale y_axis      auto auto auto auto log

From 0b3f349ad3bb84d493fc4d54bb6537a1fcafbc15 Mon Sep 17 00:00:00 2001
From: Darth Vader <darth@empire.com>
Date: Thu, 16 May 2024 01:04:33 +0000
Subject: [PATCH 161/384] Squashed 'phreeqcpp/' changes from 07c887a..cb6d9f4

cb6d9f4 [phreeqci] Fixed phreeqci memory leaks
77df73c [phreeqci] Fixed memory leak for phreeqci
38a34f7 [phreeqci] Removed trailing whitespace

git-subtree-dir: phreeqcpp
git-subtree-split: cb6d9f49b0957bc431c0eca2c21711bfde4411e7
---
 PBasic.cpp                   |  4 ++++
 PhreeqcKeywords/Keywords.cpp | 12 ++++++------
 2 files changed, 10 insertions(+), 6 deletions(-)

diff --git a/PBasic.cpp b/PBasic.cpp
index 8701fde1..f0923558 100644
--- a/PBasic.cpp
+++ b/PBasic.cpp
@@ -3247,6 +3247,7 @@ factor(struct LOC_exec * LINK)
 		char* min_name = strexpr(LINK);
 		require(tokrp, LINK);
 		if (parse_all) {
+			PhreeqcPtr->PHRQ_free(min_name);
 			n.UU.val = 1;
 			break;
 		}
@@ -3419,6 +3420,7 @@ factor(struct LOC_exec * LINK)
 		char* min_name = strexpr(LINK);
 		require(tokrp, LINK);
 		if (parse_all) {
+			PhreeqcPtr->PHRQ_free(min_name);
 			n.UU.val = 1;
 			break;
 		}
@@ -3574,6 +3576,7 @@ factor(struct LOC_exec * LINK)
 		char* min_name = strexpr(LINK);
 		require(tokrp, LINK);
 		if (parse_all) {
+			PhreeqcPtr->PHRQ_free(min_name);
 			n.UU.val = 1;
 			break;
 		}
@@ -3668,6 +3671,7 @@ factor(struct LOC_exec * LINK)
 		char* min_name = strexpr(LINK);
 		require(tokrp, LINK);
 		if (parse_all) {
+			PhreeqcPtr->PHRQ_free(min_name);
 			n.UU.val = 1;
 			break;
 		}
diff --git a/PhreeqcKeywords/Keywords.cpp b/PhreeqcKeywords/Keywords.cpp
index 8d52bb26..8b0e8c00 100644
--- a/PhreeqcKeywords/Keywords.cpp
+++ b/PhreeqcKeywords/Keywords.cpp
@@ -229,12 +229,12 @@ std::map<Keywords::KEYWORDS, const std::string>::value_type(Keywords::KEY_RATE_P
 std::map<Keywords::KEYWORDS, const std::string>::value_type(Keywords::KEY_RATE_PARAMETERS_SVD,		    "RATE_PARAMETERS_SVD"),
 std::map<Keywords::KEYWORDS, const std::string>::value_type(Keywords::KEY_RATE_PARAMETERS_HERMANSKA,    "RATE_PARAMETERS_HERMANSKA"),
 std::map<Keywords::KEYWORDS, const std::string>::value_type(Keywords::KEY_MEAN_GAMMAS,		            "RATE_MEAN_GAMMAS"),
-std::map<Keywords::KEYWORDS, const std::string>::value_type(Keywords::KEY_SOLUTION_MIX,		            "SOLUTION_MIX"),	
-std::map<Keywords::KEYWORDS, const std::string>::value_type(Keywords::KEY_EXCHANGE_MIX,		            "EXCHANGE_MIX"),	
-std::map<Keywords::KEYWORDS, const std::string>::value_type(Keywords::KEY_GAS_PHASE_MIX,		        "GAS_PHASE_MIX"),	
-std::map<Keywords::KEYWORDS, const std::string>::value_type(Keywords::KEY_KINETICS_MIX,		            "KINETICS_MIX"),	
+std::map<Keywords::KEYWORDS, const std::string>::value_type(Keywords::KEY_SOLUTION_MIX,		            "SOLUTION_MIX"),
+std::map<Keywords::KEYWORDS, const std::string>::value_type(Keywords::KEY_EXCHANGE_MIX,		            "EXCHANGE_MIX"),
+std::map<Keywords::KEYWORDS, const std::string>::value_type(Keywords::KEY_GAS_PHASE_MIX,		        "GAS_PHASE_MIX"),
+std::map<Keywords::KEYWORDS, const std::string>::value_type(Keywords::KEY_KINETICS_MIX,		            "KINETICS_MIX"),
 std::map<Keywords::KEYWORDS, const std::string>::value_type(Keywords::KEY_PPASSEMBLAGE_MIX,		        "EQUILIBRIUM_PHASES_MIX"),
-std::map<Keywords::KEYWORDS, const std::string>::value_type(Keywords::KEY_SSASSEMBLAGE_MIX,		        "SOLID_SOLUTIONS_MIX"),	
-std::map<Keywords::KEYWORDS, const std::string>::value_type(Keywords::KEY_SURFACE_MIX,		            "SURFACE_MIX")	
+std::map<Keywords::KEYWORDS, const std::string>::value_type(Keywords::KEY_SSASSEMBLAGE_MIX,		        "SOLID_SOLUTIONS_MIX"),
+std::map<Keywords::KEYWORDS, const std::string>::value_type(Keywords::KEY_SURFACE_MIX,		            "SURFACE_MIX")
 };
 const std::map<Keywords::KEYWORDS, const std::string> Keywords::phreeqc_keyword_names(temp_keyword_names, temp_keyword_names + sizeof temp_keyword_names / sizeof temp_keyword_names[0]);

From 5faf092bf80d8cfa4561b05293506bc1469694a3 Mon Sep 17 00:00:00 2001
From: David Parkhurst <dlparkhurst@gmail.com>
Date: Thu, 16 May 2024 09:32:24 -0600
Subject: [PATCH 162/384] Tony revisions to phreeqc_rates.dat and rate_xmpls

---
 phreeqc_rates.dat | 207 ++++++++++++++++++++++++++--------------------
 1 file changed, 116 insertions(+), 91 deletions(-)

diff --git a/phreeqc_rates.dat b/phreeqc_rates.dat
index d37b379d..6dfc1de9 100644
--- a/phreeqc_rates.dat
+++ b/phreeqc_rates.dat
@@ -1569,6 +1569,7 @@ SURFACE_SPECIES
 	Hfo_wOH + H4SiO4 = Hfo_wH3SiO4 + H2O	; log_K   4.28
 	Hfo_wOH + H4SiO4 = Hfo_wH2SiO4- + H+ + H2O  ; log_K  -3.22
 	Hfo_wOH + H4SiO4 = Hfo_wHSiO4-2 + 2H+ + H2O ; log_K -11.69
+
 MEAN_GAMMAS
 CaCl2    Ca+2  1  Cl-    2
 CaSO4    Ca+2  1  SO4-2  1
@@ -1894,6 +1895,7 @@ Pyrolusite
 110 moles = 2e-3 * 6.98e-5 * (1 - sr_pl) * TIME
 200 SAVE moles * SOLN_VOL
   -end
+
 #
 #  Additional definition of PHASES, RATE parameters, and RATES examples
 #
@@ -2676,98 +2678,21 @@ Sepiolite       -11     5.89E-03        50.2    0.25    -13.2   8.00E-07
 Spodumene       -5.38   4.90E+02        46.1    0.5     -8.95   5.40E+06        89.5    0       0               0       0
 Talc            -11.1   4.42E-03        50.2    0.36    -12.9   1.56E-06        40.7    0       0               0       0
 Wollastonite    -6.97   700             56      0.4     0       0               0       -7.81   200             52      0.15
-#
-# Example RATES definitions for Albite
-#
-RATES
-Albite_PK # Palandri and Kharaka, 2004
-5  REM PARMS: 1 affinity, 2 m^2/mol, 3 roughness, 4 exponent
-10 if parm(1) = 1 then affinity = 1 else affinity = 1 - SR("Albite") : if affinity < parm(1) then SAVE 0 : END
-20 rate = RATE_PK("Albite")
-30 IF M > 0 THEN area = M * parm(2) * parm(3) * (M/M0)^parm(4) ELSE area = 0
-40 SAVE area * rate * affinity * TIME
--end 
 
-Albite_Svd # Sverdrup, 2019
-5  REM PARMS: 1 affinity, 2 m^2/mol, 3 roughness, 4 exponent
-10 if parm(1) = 1 then affinity = 1 else affinity = 1 - SR("Albite") : if affinity < parm(1) then SAVE 0 : END
-20 rate = RATE_SVD("Albite")
-30 IF M > 0 THEN area = M * parm(2) * parm(3) * (M/M0)^parm(4) ELSE area = 0
-40 SAVE area * rate * affinity * TIME
--end 
-
-Albite_Hermanska # 
-5  REM PARMS: 1 affinity, 2 m^2/mol, 3 roughness, 4 exponent
-10 if parm(1) = 1 then affinity = 1 else affinity = 1 - SR("Albite") : if affinity < parm(1) then SAVE 0 : END
-20 rate = RATE_HERMANSKA("Albite")
-30 IF M > 0 THEN area = M * parm(2) * parm(3) * (M/M0)^parm(4) ELSE area = 0
-40 SAVE area * rate * affinity * TIME
--end 
-#
-# Example RATES definition for Calcite
-#
-Calcite_PK # Palandri and Kharaka, 2004
-5  REM PARMS: 1 affinity, 2 m^2/mol, 3 roughness, 4 exponent
-10 if parm(1) = 1 then affinity = 1 else affinity = 1 - SR("calcite") : if affinity < parm(1) then SAVE 0 : END
-20 rate = RATE_PK("calcite")
-30 IF M > 0 THEN area = M * parm(2) * parm(3) * (M/M0)^parm(4) ELSE area = 0
-40 SAVE area * rate * affinity * TIME
--end 
-#
-# Example RATES definitions for Quartz
-#
-Quartz_PK # Palandri and Kharaka, 2004
-5  REM PARMS: 1 affinity, 2 m^2/mol, 3 roughness, 4 exponent
-10 if parm(1) = 1 then affinity = 1 else affinity = 1 - SR("Quartz") : if affinity < parm(1) then SAVE 0 : END
-20 rate = RATE_PK("Quartz")
-30 IF M > 0 THEN area = M * parm(2) * parm(3) * (M/M0)^parm(4) ELSE area = 0
-40 SAVE area * rate * affinity * TIME
--end 
-
-Quartz_Svd # Sverdrup, 2019
-5  REM PARMS: 1 affinity, 2 m^2/mol, 3 roughness, 4 exponent
-10 if parm(1) = 1 then affinity = 1 else affinity = 1 - SR("Quartz") : if affinity < parm(1) then SAVE 0 : END
-20 rate = RATE_SVD("Quartz")
-30 IF M > 0 THEN area = M * parm(2) * parm(3) * (M/M0)^parm(4) ELSE area = 0
-40 SAVE area * rate * affinity * TIME
--end 
-
-Quartz_Hermanska # 
-5  REM PARMS: 1 affinity, 2 m^2/mol, 3 roughness, 4 exponent
-10 if parm(1) = 1 then affinity = 1 else affinity = 1 - SR("Quartz") : if affinity < parm(1) then SAVE 0 : END
-20 rate = RATE_HERMANSKA("Quartz")
-30 IF M > 0 THEN area = M * parm(2) * parm(3) * (M/M0)^parm(4) ELSE area = 0
-40 SAVE area * rate * affinity * TIME
--end 
-
-Quartz_Rimstidt_Barnes
-#1 rem Specific rate k = 10^-13.7 mol/m2/s (25 C), Ea = 90 kJ/mol, Rimstidt and Barnes, 1980, GCA 44, 1683
-5  REM PARMS: 1 affinity, 2 m^2/mol, 3 roughness, 4 exponent
-10 if parm(1) = 1 then affinity = 1 else affinity = 1 - SR("Quartz") : if affinity < parm(1) then SAVE 0 : END
-20 rate = 10^-(13.7 + 4700 * (1 / 298 - 1 / TK)) * (1 + 1500*tot("Na")) # salt correction, Dove and Rimstidt, MSA Rev. 29, 259
-30 IF M > 0 THEN area = M * parm(2) * parm(3) * (M/M0)^parm(4) ELSE area = 0
-40 SAVE area * rate * affinity * TIME
--end
-#
-# Example RATES definition for Montmorillonite, a solid solution with exchangeable cations reacting fast; their ratios are related to the changing solution composition and their amounts are connected to the kinetic reacting TOT layer.
-#
-# The affinity is related to a solid soution member, given by the fraction of the exchangeable cation (here Na+). The exchange species are defined in the (example) input file, below.
-#
-Montmorillonite
-5  REM PARMS: 1 affinity, 2 m^2/mol, 3 roughness, 4 exponent
-7  f_Na = (mol("Na0.34X_montm_mg") / tot("X_montm_mg"))
-# 7  f_Na = (mol("NaX") / tot("X")) # when running with the default X exchange
-10 if parm(1) = 1 then affinity = 1 else affinity = 1 - SR("Montmorillonite(MgNa)") / f_Na
-20 rate = RATE_HERMANSKA("Montmorillonite") / f_Na
-30 IF M > 0 THEN area = M * parm(2) * parm(3) * (M/M0)^parm(4) ELSE area = 0
-40 SAVE area * rate * affinity * TIME
--end 
-END
-
-# # Example input files for KINETICS calculations
+# # Example input files with RATES for KINETICS calculations
 # #
 # # compare Albite kinetics using rates from the compilations
+ # # for the PARMS, see https://www.hydrochemistry.eu/exmpls/kin_silicates.html
 # # =========================================================
+#
+# RATES
+# Albite_PK # Palandri and Kharaka, 2004
+# 5  REM PARMS: 1 affinity, 2 m^2/mol, 3 roughness, 4 exponent
+# 10 if parm(1) = 1 then affinity = 1 else affinity = 1 - SR("Albite") : if affinity < parm(1) then SAVE 0 : END
+# 20 rate = RATE_PK("Albite")
+# 30 IF M > 0 THEN area = M * parm(2) * parm(3) * (M/M0)^parm(4) ELSE area = 0
+# 40 SAVE area * rate * affinity * TIME
+# -end 
 
 # KINETICS 1
 # Albite_PK
@@ -2803,6 +2728,15 @@ END
 # INCLUDE$ kinetic_rates_pH.inc 
 # END
 
+# RATES
+# Albite_Svd # Sverdrup, 2019
+# 5  REM PARMS: 1 affinity, 2 m^2/mol, 3 roughness, 4 exponent
+# 10 if parm(1) = 1 then affinity = 1 else affinity = 1 - SR("Albite") : if affinity < parm(1) then SAVE 0 : END
+# 20 rate = RATE_SVD("Albite")
+# 30 IF M > 0 THEN area = M * parm(2) * parm(3) * (M/M0)^parm(4) ELSE area = 0
+# 40 SAVE area * rate * affinity * TIME
+# -end 
+
 # KINETICS 1
 # Albite_Svd
 # -formula NaAlSi3O8; -parms  0  1  20  0.67 # roughness = 20
@@ -2811,12 +2745,21 @@ END
 # END
 
 # KINETICS 1
-# Albite
+# Albite # from Sverdrup and Warfvinge, 1995
 # -formula NaAlSi3O8; -parms  1  20 # roughness = 20
 # USER_GRAPH 1; -headings pH Sverdup`95*20
 # INCLUDE$ kinetic_rates_pH.inc
 # END
 
+# RATES
+# Albite_Hermanska # 2022
+# 5  REM PARMS: 1 affinity, 2 m^2/mol, 3 roughness, 4 exponent
+# 10 if parm(1) = 1 then affinity = 1 else affinity = 1 - SR("Albite") : if affinity < parm(1) then SAVE 0 : END
+# 20 rate = RATE_HERMANSKA("Albite")
+# 30 IF M > 0 THEN area = M * parm(2) * parm(3) * (M/M0)^parm(4) ELSE area = 0
+# 40 SAVE area * rate * affinity * TIME
+# -end 
+
 # KINETICS 1
 # Albite_Hermanska
 # -formula NaAlSi3O8; -parms  0  1  1  0.67
@@ -2835,10 +2778,21 @@ END
 # END
 
 # # compare rates for calcite dissolution
+# #   of Palandri and Kharaka, 2004 and Plummer, Wigley and Parkhurst, 1978
+# #   at different initial CO2 concentrations.
 # # =====================================
 
 # USER_GRAPH 1; -active false
 
+# RATES
+# Calcite_PK # Palandri and Kharaka, 2004
+# 5  REM PARMS: 1 affinity, 2 m^2/mol, 3 roughness, 4 exponent
+# 10 if parm(1) = 1 then affinity = 1 else affinity = 1 - SR("calcite") : if affinity < parm(1) then SAVE 0 : END
+# 20 rate = RATE_PK("calcite")
+# 30 IF M > 0 THEN area = M * parm(2) * parm(3) * (M/M0)^parm(4) ELSE area = 0
+# 40 SAVE area * rate * affinity * TIME
+# -end 
+
 # SOLUTION 1
 # pH 7 charge; C(4) 1 CO2(g) -2.5
 # KINETICS 1
@@ -2878,9 +2832,20 @@ END
 # END
 
 # # compare rates for quartz dissolution
+# #   and the effect of NaCl
 # # =====================================
 
 # USER_GRAPH 2; -active false
+
+# RATES
+# Quartz_PK # Palandri and Kharaka, 2004
+# 5  REM PARMS: 1 affinity, 2 m^2/mol, 3 roughness, 4 exponent
+# 10 if parm(1) = 1 then affinity = 1 else affinity = 1 - SR("Quartz") : if affinity < parm(1) then SAVE 0 : END
+# 20 rate = RATE_PK("Quartz")
+# 30 IF M > 0 THEN area = M * parm(2) * parm(3) * (M/M0)^parm(4) ELSE area = 0
+# 40 SAVE area * rate * affinity * TIME
+# -end 
+
 # SOLUTION 1
 # pH 7 charge
 # KINETICS 1
@@ -2894,6 +2859,15 @@ END
 # 10 graph_x total_time / 3.15e7 : graph_sy tot("Si") * 1e3
 # END
 
+# RATES
+# Quartz_Hermanska # 
+# 5  REM PARMS: 1 affinity, 2 m^2/mol, 3 roughness, 4 exponent
+# 10 if parm(1) = 1 then affinity = 1 else affinity = 1 - SR("Quartz") : if affinity < parm(1) then SAVE 0 : END
+# 20 rate = RATE_HERMANSKA("Quartz")
+# 30 IF M > 0 THEN area = M * parm(2) * parm(3) * (M/M0)^parm(4) ELSE area = 0
+# 40 SAVE area * rate * affinity * TIME
+# -end 
+
 # USE solution 1
 # KINETICS 1
 # Quartz_Hermanska
@@ -2904,6 +2878,15 @@ END
 # -headings H Hermanska
 # END
 
+# RATES
+# Quartz_Svd # Sverdrup, 2019
+# 5  REM PARMS: 1 affinity, 2 m^2/mol, 3 roughness, 4 exponent
+# 10 if parm(1) = 1 then affinity = 1 else affinity = 1 - SR("Quartz") : if affinity < parm(1) then SAVE 0 : END
+# 20 rate = RATE_SVD("Quartz")
+# 30 IF M > 0 THEN area = M * parm(2) * parm(3) * (M/M0)^parm(4) ELSE area = 0
+# 40 SAVE area * rate * affinity * TIME
+# -end 
+
 # USE solution 1
 # KINETICS 1
 # Quartz_Svd
@@ -2914,6 +2897,16 @@ END
 # -headings H Sverdup
 # END
 
+# RATES
+# Quartz_Rimstidt_Barnes
+# #1 rem Specific rate k = 10^-13.7 mol/m2/s (25 C), Ea = 90 kJ/mol, Rimstidt and Barnes, 1980, GCA 44, 1683
+# 5  REM PARMS: 1 affinity, 2 m^2/mol, 3 roughness, 4 exponent
+# 10 if parm(1) = 1 then affinity = 1 else affinity = 1 - SR("Quartz") : if affinity < parm(1) then SAVE 0 : END
+# 20 rate = 10^-(13.7 + 4700 * (1 / 298 - 1 / TK)) * (1 + 1500*tot("Na")) # salt correction, Dove and Rimstidt, MSA Rev. 29, 259
+# 30 IF M > 0 THEN area = M * parm(2) * parm(3) * (M/M0)^parm(4) ELSE area = 0
+# 40 SAVE area * rate * affinity * TIME
+# -end
+
 # USE solution 1
 # KINETICS 1
 # Quartz_Rimstidt_Barnes
@@ -2945,11 +2938,43 @@ END
 # -headings H Rimstidt.et.al._NaCl
 # END
 
-# # Example input file for calculating montmorillonite dissolution
-# # ==============================================================
+# # Example input file for calculating kinetic dissolution of Montmorillonite,
+# # a solid solution with exchangeable cations reacting fast;
+# # their ratios are related to the changing solution composition,
+# # and their amounts are connected to the kinetic reacting TOT layer.
+# #
+# # The affinity is related to a solid solution member, given by the fraction of the
+# # exchangeable cation (here Na+ or Ca+2). For the Gapon exchange formula, 
+# # the exchange species and their log_k`s are from the solid solution members in ThermoddemV1
+# # For the Gaines Thomas formula, the Mg+2 and Ca+2 species are redefined.
+# # It also shows how the default X exchanger can be invkoed.
+# # # ==============================================================
 
 # USER_GRAPH 3; -active false
 
+# RATES
+# Montmorillonite
+# 5  REM PARMS: 1 affinity, 2 m^2/mol, 3 roughness, 4 exponent
+# # Gapon and Gaines-Tomas exchange formulas
+# 7  f_Na = (mol("Na0.34X_montm_mg") / tot("X_montm_mg"))
+# 10 if parm(1) = 1 then affinity = 1 else affinity = 1 - SR("Montmorillonite(MgNa)") / f_Na
+# 20 rate = RATE_HERMANSKA("Montmorillonite") / f_Na
+
+# # #  Gapon, with Ca as exchange species...
+# # 7  f_Ca = (mol("Ca0.17X_montm_mg") / tot("X_montm_mg"))
+# # #  use SR("Montmorillonite(Mgca)")
+# # 10 if parm(1) = 1 then affinity = 1 else affinity = 1 - SR("Montmorillonite(MgCa)") / f_Ca
+# # 20 rate = RATE_HERMANSKA("Montmorillonite") / f_Ca
+
+# # #  Gaines-Thomas exchange formula, with Ca as exchange species, uncomment the Gaines-Thomas EXCHANGE_SPECIES
+# # 7  f_Ca = (mol("Ca0.34X_montm_mg2") / 2 / tot("X_montm_mg")) : ex = 0.5
+# # 10 if parm(1) = 1 then affinity = 1 else affinity = 1 - SR("Montmorillonite(MgCa)") / f_Ca^ex
+# # 20 rate = RATE_HERMANSKA("Montmorillonite") / f_Ca^ex
+
+# 30 IF M > 0 THEN area = M * parm(2) * parm(3) * (M/M0)^parm(4) ELSE area = 0
+# 40 SAVE area * rate * affinity * TIME
+# -end 
+
 # EXCHANGE_MASTER_SPECIES
 # X_montm_mg   X_montm_mg-0.34
 # EXCHANGE_SPECIES

From 1693e0c18822f97cc1a2972b15c96f092f828849 Mon Sep 17 00:00:00 2001
From: David Parkhurst <dlparkhurst@gmail.com>
Date: Sat, 18 May 2024 04:22:10 -0600
Subject: [PATCH 163/384] New version from Tony

---
 sit.dat | 27106 ++++++++++++++++++++++++++----------------------------
 1 file changed, 13039 insertions(+), 14067 deletions(-)

diff --git a/sit.dat b/sit.dat
index 596a0d32..adc5ecda 100644
--- a/sit.dat
+++ b/sit.dat
@@ -1,15343 +1,14315 @@
 # PHREEQC database
-# Thermodynamic database ANDRA/RWM - THERMOCHIMIE-TDB (www.thermochimie-tdb.com)
-# Version 9b0
-# Nom : ThermoChimie project
-# BDD Date: 10/8/2015
-# Comment: no comment
-
-# NAMED_EXPRESSIONS
-
-#
-# formation of O2 from H2O
-# 2H2O =  O2 + 4H+ + 4e-
-#
-#      Log_K_O2
-#      log_k -85.980
-#      delta_H  559.526  kJ/mol
-#
-#      -analytic 1.20446E+1 0E+0 -2.9226E+4 0E+0 0E+0
+# Thermodynamic database ANDRA - NWS - ONDRAF THERMO_CHIMIE (www.thermochimie-tdb.com)
+# Version 12a
+# Name : ThermoChimie project
+# Database date: 22/08/2023 0:00:00
+# Generated by XCheck Tool v5.2.0
+# Comment:
 
 SOLUTION_MASTER_SPECIES
-
-#element      species       alk           gfw_formula   element_gfw
-E             e-             0            0             0
-Acetate       Acetate-       0            Acetate       59.01
-Adipate       Adipate-2      0            Adipate       144.07
-Ag            Ag+            0            Ag            107.8682
-Al            Al+3           0            Al            26.9815
-Alkalinity    CO3-2          1            Ca0.5(CO3)0.5 50.05
-Am            Am+3           0            Am            243
-Am(+2)        Am+2           0            Am            243
-Am(+3)        Am+3           0            Am            243
-Am(+4)        Am+4           0            Am            243
-Am(+5)        AmO2+          0            Am            243
-Am(+6)        AmO2+2         0            Am            243
-As            AsO4-3         0            As            74.9216
-As(+3)        H3(AsO3)       0            As            74.9216
-As(+5)        AsO4-3         2            As            74.9216
-B             B(OH)4-        1            B             10.811
-Ba            Ba+2           0            Ba            137.327
-Br            Br-            0            Br            79.904
-C             CO3-2          2            CO3           12.011
-C(+4)         CO3-2          2            CO3           12.011
-C(-4)         CH4            0            CH4           12.011
-Ca            Ca+2           0            Ca            40.078
-Cd            Cd+2           0            Cd            112.411
-Cit           Cit-3          0            Cit           189.1013
-Cl            Cl-            0            Cl            35.4527
-Cm            Cm+3           0            Cm            247
-Cn            Cn-            0            Cn            26.018
-Co            Co+2           0            Co            58.9332
-Cr            CrO4-2         0            CrO4          51.9961
-Cr(+2)        Cr+2           0            Cr            51.9961
-Cr(+3)        Cr+3          -1            Cr            51.9961
-Cr(+6)        CrO4-2         1            CrO4          51.9961
-Cs            Cs+            0            Cs            132.9054
-Cu            Cu+2           0            Cu            63.546
-Cu(+1)        Cu+            0            Cu            63.546
-Cu(+2)        Cu+2           0            Cu            63.546
-Edta          Edta-4         0            Edta          288.2134
-Eu            Eu+3           0            Eu            151.965
-Eu(+2)        Eu+2           0            Eu            151.965
-Eu(+3)        Eu+3           0            Eu            151.965
-F             F-             0            F             18.9984
-Fe            Fe+2           0            Fe            55.847
-Fe(+2)        Fe+2           0            Fe            55.847
-Fe(+3)        Fe+3           0            Fe            55.847
-Glu           HGlu-          0            Glu           195.1459
-H             H+            -1            H             1.0079
-H(+1)         H+            -1            H             1.0079
-H(0)          H2             0            H             1.0079
-Hf            Hf+4          -4            Hf            178.49
-Hg            Hg+2           0            Hg            200.59
-Hg(+2)        Hg+2           0            Hg            200.59
-Hg(+1)        Hg2+2          0            Hg2           401.18
-Ho            Ho+3           0            Ho            164.9303
-I             I-             0            I             126.9045
-I(+5)         IO3-           0            I             126.9045
-I(-1)         I-             0            I             126.9045
-Isa           HIsa-          0            HIsa          180.1548
-K             K+             0            K             39.0983
-Li            Li+            0            Li            6.941
-Malonate      Malonate-2     0            Malonate      63.99
-Mg            Mg+2           0            Mg            24.305
-Mn            Mn+2           0            Mn            54.938
-Mo            MoO4-2         0            Mo            95.94
-N             NO3-           0            N             14.0067
-N(+5)         NO3-           0            N             14.0067
-N(-3)         NH3            1            N             14.0067
-Na            Na+            0            Na            22.9898
-Nb            Nb(OH)6-       0            Nb            92.9064
-Ni            Ni+2           0            Ni            58.69
-Np            NpO2+2         0            Np            237.048
-Np(+3)        Np+3           0            Np            237.048
-Np(+4)        Np+4           0            Np            237.048
-Np(+5)        NpO2+          0            Np            237.048
-Np(+6)        NpO2+2         0            Np            237.048
-Nta           Nta-3          0            Nta           188.1165
-O             H2O            0            O             15.999
-O(0)          O2             0            O             15.9994
-O(-2)         H2O            0            O             15.9994
-Ox            Ox-2           0            Ox            88.0196
-P             H2(PO4)-       1            P             30.9738
-Pa            Pa+4           0            Pa            231.0359
-Pa(+4)        Pa+4           0            Pa            231.0359
-Pa(+5)        PaO2+          0            Pa            231.0359
-Pb            Pb+2           0            Pb            207.2
-Pd            Pd+2          -2            Pd            106.42
-Phthalat      Phthalat-2     0            Phthalat      164.084
-Pu            PuO2+2         0            Pu            244
-Pu(+3)        Pu+3           0            Pu            244
-Pu(+4)        Pu+4           0            Pu            244
-Pu(+5)        PuO2+          0            Pu            244
-Pu(+6)        PuO2+2         0            Pu            244
-Pyrophos      Pyrophos-4     0            Pyrophos      173.95
-Ra            Ra+2           0            Ra            226.025
-Rb            Rb+            0            Rb            85.4678
-S             SO4-2          0            SO4           32.066
-S(+2)         S2O3-2         0            S             32.066
-S(+3)         S2O4-2         0            S2O4-2        128.128
-S(+4)         SO3-2          0            S             32.066
-S(+6)         SO4-2          0            SO4           32.066
-S(-2)         HS-            1            S             32.066
-Sb            Sb(OH)3        0            Sb            121.76
-Sb(+3)        Sb(OH)3        0            Sb            121.76
-Sb(+5)        Sb(OH)5        0            Sb            121.76
-Scn           Scn-           0            Scn           58.084
-Se            SeO4-2         0            Se            78.96
-Se(+4)        SeO3-2         0            Se            78.96
-Se(+6)        SeO4-2         0            Se            78.96
-Se(-2)        HSe-           0            Se            78.96
-Si            H4(SiO4)       0            Si            28.0855
-Sm            Sm+3           0            Sm            150.36
-Sn            Sn+2          -1            Sn            118.71
-Sn(+2)        Sn+2          -1            Sn            118.71
-Sn(+4)        Sn+4          -4            Sn            118.71
-Sr            Sr+2           0            Sr            87.62
-Suberate      Suberate-2     0            Suberate      170.16
-Succinat      Succinat-2     0            Succinat      116.07
-Tc            TcO(OH)2       0            Tc            98
-Tc(+4)        TcO(OH)2       0            Tc            98
-Tc(+6)        TcO4-2         0            Tc            98
-Tc(+7)        TcO4-          0            Tc            98
-Th            Th+4          -3            Th            232.0381
-U             UO2+2          0            U             238.0289
-U(+3)         U+3            0            U             238.0289
-U(+4)         U+4            0            U             238.0289
-U(+5)         UO2+           0            U             238.0289
-U(+6)         UO2+2          0            U             238.0289
-Zn            Zn+2           0            Zn            65.39
-Zr            Zr+4          -4            Zr            91.22
-
+#element       species        alk            gfw_formula    element_gfw    
+E              e-             0              0              0              
+Alkalinity     CO3-2          1              Ca0.5(CO3)0.5  50.0436        
+Adipate        Adipate-2      1              Adipate        144.0700       
+Acetate        Acetate-       1              Acetate        59.0100        
+Ag             Ag+            -2             Ag             107.8682       
+Al             Al+3           0              Al             26.9815        
+Am             Am+3           0              Am             243.0000       
+Am(+3)         Am+3           0              Am             243.0000       
+Am(+2)         Am+2           0              Am             243.0000       
+Am(+4)         Am+4           0              Am             243.0000       
+Am(+5)         AmO2+          0              Am             243.0000       
+Am(+6)         AmO2+2         0              Am             243.0000       
+As             AsO4-3         2              As             74.9216        
+As(+5)         AsO4-3         2              As             74.9216        
+As(+3)         H3(AsO3)       0              As             74.9216        
+B              B(OH)4-        1              B              10.8110        
+Ba             Ba+2           0              Ba             137.3270       
+Be             Be+2           0              Be             9.0122         
+Br             Br-            0              Br             79.9040        
+C              CO3-2          2              C              12.0110        
+C(+4)          CO3-2          2              C              12.0110        
+C(-4)          CH4            0              C              12.0110        
+Ca             Ca+2           0              Ca             40.0780        
+Cd             Cd+2           -1             Cd             112.4110       
+Cit            Cit-3          1              Cit            189.1013       
+Cl             Cl-            0              Cl             35.4527        
+Cm             Cm+3           0              Cm             247.0000       
+Co             Co+2           0              Co             58.9332        
+Cr             CrO4-2         1              Cr             51.9961        
+Cr(+6)         CrO4-2         1              Cr             51.9961        
+Cr(+2)         Cr+2           -1             Cr             51.9961        
+Cr(+3)         Cr+3           2              Cr             51.9961        
+Cs             Cs+            0              Cs             132.9054       
+Cu             Cu+2           0              Cu             63.5460        
+Cu(+2)         Cu+2           0              Cu             63.5460        
+Cu(+1)         Cu+            -2             Cu             63.5460        
+Edta           Edta-4         2              Edta           288.2134       
+Eu             Eu+3           0              Eu             151.9650       
+Eu(+3)         Eu+3           0              Eu             151.9650       
+Eu(+2)         Eu+2           0              Eu             151.9650       
+F              F-             0              F              18.9984        
+Fe             Fe+2           0              Fe             55.8470        
+Fe(+2)         Fe+2           0              Fe             55.8470        
+Fe(+3)         Fe+3           -2             Fe             55.8470        
+Glu            HGlu-          0              Glu            194.1380       
+H              H+             -1             H              1.0079         
+H(+1)          H+             -1             H              1.0079         
+H(0)           H2             0              H              1.0079         
+Hf             Hf+4           -4             Hf             178.4900       
+Hg             Hg+2           -2             Hg             200.5900       
+Hg(+2)         Hg+2           -2             Hg             200.5900       
+Hg(+1)         Hg2+2          0              Hg             200.5900       
+Ho             Ho+3           0              Ho             164.9303       
+I              I-             0              I              126.9045       
+I(-1)          I-             0              I              126.9045       
+I(+5)          IO3-           0              I              126.9045       
+Isa            HIsa-          0              Isa            178.1421       
+K              K+             0              K              39.0983        
+Li             Li+            0              Li             6.9410         
+Malonate       Malonate-2     1              Malonate       102.0464       
+Mg             Mg+2           0              Mg             24.3050        
+Mn             Mn+2           0              Mn             54.9380        
+Mo             MoO4-2         0              Mo             95.9400        
+N              NO3-           0              N              14.0067        
+N(+5)          NO3-           0              N              14.0067        
+N(-3)          NH3            1              N              14.0067        
+Na             Na+            0              Na             22.9898        
+Nb             Nb(OH)6-       1              Nb             92.9064        
+Ni             Ni+2           0              Ni             58.6900        
+Np             NpO2+2         0              Np             237.0480       
+Np(+6)         NpO2+2         0              Np             237.0480       
+Np(+3)         Np+3           0              Np             237.0480       
+Np(+4)         Np+4           -3             Np             237.0480       
+Np(+5)         NpO2+          0              Np             237.0480       
+Nta            Nta-3          1              Nta            188.1165       
+O              H2O            0              O              15.9994        
+O(-2)          H2O            0              O              15.9994        
+O(0)           O2             0              O              15.9994        
+Ox             Ox-2           0              Ox             88.0196        
+P              H2(PO4)-       0              P              30.9738        
+Pa             Pa+4           -3             Pa             231.0359       
+Pa(+4)         Pa+4           -3             Pa             231.0359       
+Pa(+5)         PaO2+          0              Pa             231.0359       
+Pb             Pb+2           -1             Pb             207.2000       
+Pd             Pd+2           -4             Pd             106.4200       
+Phthalat       Phthalat-2     2              Phthalat       164.0840       
+Pu             PuO2+2         0              Pu             244.0000       
+Pu(+6)         PuO2+2         0              Pu             244.0000       
+Pu(+3)         Pu+3           0              Pu             244.0000       
+Pu(+4)         Pu+4           -3             Pu             244.0000       
+Pu(+5)         PuO2+          -1             Pu             244.0000       
+Pyrophos       Pyrophos-4     2              Pyrophos       173.9500       
+Ra             Ra+2           0              Ra             226.0250       
+Rb             Rb+            0              Rb             85.4678        
+S              SO4-2          0              S              32.0660        
+S(+6)          SO4-2          0              S              32.0660        
+S(-2)          HS-            1              S              32.0660        
+S(+2)          S2O3-2         0              S              32.0660        
+S(+3)          S2O4-2         0              S              32.0660        
+S(+4)          SO3-2          1              S              32.0660        
+Sb             Sb(OH)3        0              Sb             121.7600       
+Sb(+3)         Sb(OH)3        0              Sb             121.7600       
+Sb(+5)         Sb(OH)5        -6             Sb             121.7600       
+Se             SeO4-2         0              Se             78.9600        
+Se(+6)         SeO4-2         0              Se             78.9600        
+Se(-2)         HSe-           -1             Se             78.9600        
+Se(+4)         SeO3-2         1              Se             78.9600        
+Si             H4(SiO4)       0              Si             28.0855        
+Sm             Sm+3           0              Sm             150.3600       
+Sn             Sn+2           -2             Sn             118.7100       
+Sn(+2)         Sn+2           -2             Sn             118.7100       
+Sn(+4)         Sn+4           -4             Sn             118.7100       
+Sr             Sr+2           0              Sr             87.6200        
+Succinat       Succinat-2     1              Succinat       116.0700       
+Suberate       Suberate-2     1              Suberate       172.1804       
+Tc             TcO(OH)2       0              Tc             98.0000        
+Tc(+4)         TcO(OH)2       0              Tc             98.0000        
+Tc(+7)         TcO4-          0              Tc             98.0000        
+Tc(+6)         TcO4-2         0              Tc             98.0000        
+Th             Th+4           0              Th             232.0381       
+U              UO2+2          0              U              238.0289       
+U(+6)          UO2+2          0              U              238.0289       
+U(+3)          U+3            0              U              238.0289       
+U(+4)          U+4            -3             U              238.0289       
+U(+5)          UO2+           0              U              238.0289       
+Zn             Zn+2           0              Zn             65.3900        
+Zr             Zr+4           -4             Zr             91.2200        
 
 SIT
 -epsilon
 
-(NpO2)2(OH)2+2 Cl- -0.248
-(NpO2)2(OH)2+2 ClO4- 0.57
-(NpO2)2CO3(OH)3- Na+ 0
-(NpO2)3(CO3)6-6 Na+ -0.46
-(NpO2)3(OH)5+ Cl- -0.226
-(NpO2)3(OH)5+ ClO4- 0.45
-(PuO2)2(OH)2+2 Cl- -0.248
-(PuO2)3(CO3)6-6 Na+ -0.46
-(UO2)2(CO3)(OH)3- Na+ 0
-(UO2)2(NpO2)(CO3)6-6 Na+ 0.09
-(UO2)2(OH)2+2 Cl- 0.69
-(UO2)2(OH)2+2 ClO4- 0.57
-(UO2)2(OH)2+2 NO3- 0.49
-(UO2)3(CO3)6-6 Na+ 0.37
-(UO2)3(OH)4+2 Cl- 0.5
-(UO2)3(OH)5+ Cl- 0.81
-Ag(SeO3)- Na+ -0.024
-Ag+ Cl- 0.031
-Al(OH)+2 Cl- 0.09
-Al(OH)2+ Cl- 0.09
-Al+3 Cl- 0.33
-Am(CO3)+ Cl- 0.129
-Am(CO3)+ ClO4- 0.17
-Am(CO3)2- Na+ -0.14
-Am(CO3)3-3 Na+ -0.23
-Am(CO3)5-6 Na+ -0.3
-Am(Edta)- Na+ 0.01
-Am(H2PO4)+2 Cl- 0.191
-Am(H2PO4)+2 ClO4- 0.39
-Am(NO3)+2 Cl- 0.191
-Am(NO3)+2 ClO4- 0.39
-Am(OH)+2 Cl- -0.04
-Am(OH)+2 ClO4- 0.39
-Am(OH)2+ Cl- -0.29
-Am(OH)2+ ClO4- 0.17
-Am(Ox)+ ClO4- 0.08
-Am(Ox)2- Na+ -0.21
-Am(Ox)3-3 Na+ -0.23
-Am(SO4)+ Cl- 0.157
-Am(SO4)+ ClO4- 0.22
-Am(SO4)2- Na+ -0.05
-Am+3 Cl- 0.23
-Am+3 ClO4- 0.49
-AmCl+2 Cl- 0.191
-AmCl+2 ClO4- 0.39
-AmCl2+ Cl- 0.129
-AmF+2 Cl- 0.191
-AmF+2 ClO4- 0.39
-AmF2+ Cl- 0.129
-AmF2+ ClO4- 0.17
-AmO2(CO3)- Na+ -0.18
-AmO2(CO3)2-3 Na+ -0.33
-AmO2(CO3)3-5 Na+ -0.53
-AmO2+ Cl- 0.09
-AmO2+2 Cl- 0.39
-B(OH)4- Na+ -0.07
-Ba+2 Cl- 0.07
-Ba+2 ClO4- 0.15
-Ba+2 NO3- -0.28
-Br- Na+ 0.05
-CO3-2 Na+ -0.08
-Ca+2 Cl- 0.14
-Ca+2 ClO4- 0.27
-Ca+2 NO3- 0.02
-Ca4Th(OH)8+4 Cl- -0.01
-Ca4Th(OH)8+4 ClO4- 0.21
-Cd(HCO3)+ Cl- 0.2
-Cd+2 Cl- 0.16
-Cd+2 NO3- 0.09
-CdCl+ Cl- 0.127
-CdCl+ ClO4- 0.25
-CdI+ Cl- 0.136
-CdI+ ClO4- 0.27
-Cit-3 Na+ -0.076
-Cl- Na+ 0.03
-Cm(CO3)2- Na+ 0.34
-Cm(CO3)3-3 Na+ 0.16
-Cm(H2PO4)+2 Cl- 0.191
-Cm(H2PO4)+2 ClO4- 0.39
-Cm(OH)+2 Cl- -0.04
-Cm(OH)+2 ClO4- 0.39
-Cm(OH)2+ Cl- -0.27
-Cm(OH)2+ ClO4- 0.17
-Cm(SO4)2- Na+ -0.05
-Cm+3 Cl- 0.23
-Cm+3 ClO4- 0.49
-CmCO3+ Cl- 0.35
-CmCl+2 Cl- 0.191
-CmCl+2 ClO4- 0.39
-CmCl2+ Cl- 0.129
-CmF+2 ClO4- 0.39
-CmF2+ ClO4- 0.17
-CmNO3+2 ClO4- 0.39
-CmSO4+ Cl- 0.157
-CmSO4+ ClO4- 0.22
-Cn- Na+ 0.07
-Co+2 Cl- 0.16
-Co+2 ClO4- 0.34
-Co+2 NO3- 0.14
-Cr+3 Cl- 0.3
-Cr+3 NO3- 0.27
-Cu+ ClO4- 0.11
-Cu+2 Cl- 0.08
-Cu+2 ClO4- 0.32
-Cu+2 NO3- 0.11
-Edta-4 Na+ 0.32
-Eu(CO3)+ Cl- 0.129
-Eu(CO3)+ ClO4- 0.17
-Eu(CO3)2- Na+ -0.14
-Eu(CO3)3-3 Na+ -0.23
-Eu(H2PO4)+2 Cl- 0.191
-Eu(H2PO4)+2 ClO4- 0.39
-Eu(NO3)+2 Cl- 0.191
-Eu(NO3)+2 ClO4- 0.39
-Eu(OH)+2 Cl- -0.04
-Eu(OH)+2 ClO4- 0.39
-Eu(OH)2+ Cl- -0.29
-Eu(OH)2+ ClO4- 0.17
-Eu(SO4)+ Cl- 0.157
-Eu(SO4)+ ClO4- 0.22
-Eu(SO4)2- Na+ -0.05
-Eu+3 Cl- 0.23
-Eu+3 ClO4- 0.49
-EuCl+2 Cl- 0.191
-EuCl+2 ClO4- 0.39
-EuCl2+ Cl- 0.129
-EuF+2 Cl- 0.191
-EuF2+ Cl- 0.129
-F- Na+ 0.02
-Fe(OH)+2 Cl- 0.186
-Fe+3 ClO4- 0.56
-Fe+3 NO3- 0.42
-H(Cit)-2 Na+ -0.04
-H(Edta)-3 Na+ -0.1
-H(Ox)- Na+ -0.07
-H(SO4)- Na+ -0.01
-H(SeO3)- Na+ 0.02
-H(SeO4)- Na+ 0
-H+ Cl- 0.12
-H+ ClO4- 0.14
-H+ NO3- 0.07
-H2(Cit)- Na+ -0.05
-H2(Edta)-2 Na+ -0.37
-H2(PO4)- Na+ -0.08
-H2(SiO4)-2 Na+ -0.1
-H3(Edta)- Na+ -0.33
-H3(SiO4)- Na+ -0.08
-H5(Edta)+ Cl- -0.23
-H5(Edta)+ ClO4- -0.23
-H5(Edta)+ NO3- -0.23
-H6(Edta)+2 Cl- -0.2
-H6(Edta)+2 ClO4- -0.2
-H6(Edta)+2 NO3- -0.2
-HCO3- Na+ 0
-HGlu- Na+ -0.07
-HIsa- Na+ -0.07
-HMoO4- Na+ -0.099
-HPO4-2 Na+ -0.15
-Hf(NO3)2+2 ClO4- 0.84
-Hf(OH)+3 ClO4- 0.57
-Hf+4 Cl- 0.89
-Hf+4 ClO4- 0.89
-Hf+4 NO3- 0.89
-HfCl+3 ClO4- 0.87
-HfCl2+2 ClO4- 0.84
-HfF+3 ClO4- 0.63
-HfF2+2 ClO4- 0.47
-HfNO3+3 ClO4- 0.91
-Hg(SeO3)2-2 Na+ 0.008
-Hg+2 Cl- 0.168
-Hg2+2 Cl- 0.054
-Ho(CO3)+ Cl- 0.129
-Ho(CO3)+ ClO4- 0.17
-Ho(CO3)2- Na+ -0.14
-Ho(CO3)3-3 Na+ -0.23
-Ho(H2PO4)+2 Cl- 0.191
-Ho(H2PO4)+2 ClO4- 0.39
-Ho(NO3)+2 Cl- 0.191
-Ho(NO3)+2 ClO4- 0.39
-Ho(OH)+2 Cl- -0.04
-Ho(OH)+2 ClO4- 0.39
-Ho(OH)2+ Cl- -0.29
-Ho(OH)2+ ClO4- 0.17
-Ho(SO4)+ Cl- 0.157
-Ho(SO4)+ ClO4- 0.22
-Ho(SO4)2- Na+ -0.05
-Ho+3 Cl- 0.23
-Ho+3 ClO4- 0.49
-HoCl+2 Cl- 0.191
-HoCl+2 ClO4- 0.39
-HoCl2+ Cl- 0.129
-HoF+2 Cl- 0.191
-HoF+2 ClO4- 0.39
-HoF2+ Cl- 0.129
-HoF2+ ClO4- 0.17
-I- Na+ 0.08
-IO3- Na+ -0.06
-K+ Cl- 0
-K+ NO3- -0.11
-Li+ Cl- 0.1
-Li+ ClO4- 0.15
-Li+ NO3- 0.08
-Mg(Cit)- Na+ 0.03
-Mg(Edta)-2 Na+ -0.01
-Mg(HEdta)- Na+ 0.11
-Mg(Ox)2-2 Na+ -0.15
-Mg+2 Cl- 0.19
-Mg+2 ClO4- 0.33
-Mg+2 NO3- 0.17
-Mn+2 Cl- 0.13
-Mo7O21(OH)3-3 Na+ -1.455
-Mo7O22(OH)2-4 Na+ -1.346
-Mo7O23(OH)-5 Na+ -1.145
-Mo7O24-6 Na+ -1.265
-MoO4-2 Na+ 0.034
-NH4+ Cl- -0.01
-NH4+ ClO4- -0.08
-NH4+ NO3- -0.06
-NO3- Na+ -0.04
-Na+ ClO4- 0.01
-Ni(CO3)2-2 Na+ 0.003
-Ni(Cit)- Na+ 0.22
-Ni(Cn)4-2 Na+ 0.185
-Ni(Cn)5-3 Na+ 0.25
-Ni(HCO3)+ Cl- 0.085
-Ni(NO3)+ Cl- 0.06
-Ni(NO3)+ ClO4- 0.44
-Ni(OH)+ Cl- -0.01
-Ni(OH)+ ClO4- 0.14
-Ni(OH)3- Na+ 0.88
-Ni(SO4)2-2 Na+ -0.263
-Ni(Scn)+ Cl- 0.11
-Ni(Scn)+ ClO4- 0.31
-Ni(Scn)3- Na+ 0.66
-Ni+2 Cl- 0.17
-Ni+2 ClO4- 0.37
-Ni+2 NO3- 0.182
-Ni4(OH)4+4 ClO4- 1.08
-NiCl+ Cl- 0.1
-NiCl+ ClO4- 0.34
-NiF+ Cl- 0.065
-NiF+ ClO4- 0.34
-NiHS+ ClO4- -0.85
-Np(CO3)(OH)3- Na+ -0.11
-Np(CO3)+ Cl- 0.129
-Np(CO3)+ ClO4- 0.17
-Np(CO3)2- Na+ -0.14
-Np(CO3)3-3 Na+ -0.23
-Np(CO3)4-4 Na+ -0.09
-Np(CO3)5-6 Na+ 0
-Np(NO3)+3 ClO4- 0.71
-Np(OH)+2 Cl- -0.04
-Np(OH)+2 ClO4- 0.39
-Np(OH)+3 Cl- 0.2
-Np(OH)+3 ClO4- 0.5
-Np(OH)2+ Cl- -0.29
-Np(OH)2+ ClO4- 0.17
-Np(OH)2+2 Cl- 0.1
-Np(OH)3+ Cl- 0.05
-Np(OH)4(CO3)-2 Na+ -0.13
-Np(SO4)+ Cl- 0.157
-Np(SO4)+ ClO4- 0.22
-Np(SO4)+2 Cl- 0.232
-Np(SO4)+2 ClO4- 0.48
-Np(SO4)2- Na+ -0.05
-Np+3 Cl- 0.23
-Np+3 ClO4- 0.49
-Np+4 Cl- 0.4
-Np+4 ClO4- 0.84
-NpCl+3 ClO4- 0.81
-NpF+3 ClO4- 0.58
-NpF2+2 Cl- 0.186
-NpF2+2 ClO4- 0.38
-NpF3+ Cl- 0.1
-NpI+3 ClO4- 0.77
-NpO2(CO3)- Na+ -0.18
-NpO2(CO3)2-2 Na+ -0.02
-NpO2(CO3)2-3 Na+ -0.33
-NpO2(CO3)2OH-4 Na+ -0.4
-NpO2(CO3)3-4 Na+ -0.4
-NpO2(CO3)3-5 Na+ -0.53
-NpO2(Cit)-2 Na+ -0.06
-NpO2(Edta)-3 Na+ 0.2
-NpO2(HEdta)-2 Na+ 0.07
-NpO2(HPO4)2-2 Na+ -0.1
-NpO2(NO3)+ Cl- 0.22
-NpO2(NO3)+ ClO4- 0.33
-NpO2(OH)+ Cl- -0.003
-NpO2(OH)+ ClO4- -0.06
-NpO2(OH)2- Na+ -0.01
-NpO2(Ox)- Na+ -0.4
-NpO2(Ox)2-3 Na+ -0.3
-NpO2(SO4)- Na+ -0.74
-NpO2(SO4)2-2 Na+ -0.12
-NpO2+ Cl- 0.09
-NpO2+ ClO4- 0.25
-NpO2+2 Cl- 0.223
-NpO2+2 ClO4- 0.46
-NpO2Cl+ Cl- 0.318
-NpO2Cl+ ClO4- 0.5
-NpO2F+ Cl- 0.197
-NpO2F+ ClO4- 0.29
-OH- Na+ 0.04
-Ox-2 Na+ -0.08
-PO4-3 Na+ -0.25
-Pa+4 Cl- 0.3
-PaO(OH)+2 Cl- 0.13
-Pb(OH)3- Na+ 0.02
-Pb(SO4)2-2 Na+ -0.52
-Pb+2 Cl- 0.081
-Pb+2 ClO4- 0.15
-Pb+2 NO3- -0.2
-PbF+ Cl- 0.14
-Pd(SO4)2-2 Na+ -0.12
-Pd+2 Cl- 0.16
-PdBr+ Cl- 0.175
-PdBr3- Na+ 0
-PdBr4-2 Na+ 0.1
-PdCl+ Cl- 0.175
-PdCl3- Na+ 0
-PdCl4-2 Na+ 0.1
-Pu(CO3)+ Cl- 0.129
-Pu(CO3)+ ClO4- 0.17
-Pu(CO3)2- Na+ -0.14
-Pu(CO3)3-3 Na+ -0.23
-Pu(CO3)4-4 Na+ -0.09
-Pu(CO3)5-6 Na+ 0
-Pu(NO3)+2 Cl- 0.191
-Pu(NO3)+2 ClO4- 0.39
-Pu(NO3)+3 ClO4- 0.59
-Pu(OH)+2 Cl- -0.04
-Pu(OH)+2 ClO4- 0.39
-Pu(OH)+3 Cl- 0.2
-Pu(OH)+3 ClO4- 0.5
-Pu(OH)2+ Cl- -0.29
-Pu(OH)2+ ClO4- 0.17
-Pu(OH)2+2 Cl- 0.1
-Pu(OH)3+ Cl- 0.05
-Pu(SO4)+ Cl- 0.157
-Pu(SO4)+ ClO4- 0.22
-Pu(SO4)+2 Cl- 0.232
-Pu(SO4)+2 ClO4- 0.36
-Pu(SO4)2- Na+ -0.05
-Pu+3 Cl- 0.23
-Pu+3 ClO4- 0.49
-Pu+4 Cl- 0.37
-Pu+4 ClO4- 0.82
-PuBr+3 Cl- 0.1
-PuBr+3 ClO4- 0.58
-PuCl+3 Cl- 0.1
-PuCl+3 ClO4- 0.85
-PuF+3 Cl- 0.1
-PuF+3 ClO4- 0.56
-PuF2+2 Cl- 0.177
-PuF2+2 ClO4- 0.36
-PuF3+ Cl- 0.1
-PuI+2 Cl- 0.191
-PuI+2 ClO4- 0.39
-PuI+3 Cl- 0.1
-PuO2(CO3)2-2 Na+ -0.7
-PuO2(CO3)3-4 Na+ -0.2
-PuO2(CO3)3-5 Na+ -0.53
-PuO2(OH)+ Cl- -0.003
-PuO2(SO4)- Na+ -0.74
-PuO2(SO4)2-2 Na+ -0.12
-PuO2+ Cl- 0.129
-PuO2+ ClO4- 0.24
-PuO2+2 Cl- 0.223
-PuO2+2 ClO4- 0.46
-PuO2CO3- Na+ -0.18
-PuO2Cl+ Cl- 0.318
-PuO2Cl+ ClO4- 0.5
-PuO2F+ Cl- 0.197
-PuO2F+ ClO4- 0.29
-PuO2F3- Na+ 0
-PuO2NO3+ Cl- 0.22
-PuO2NO3+ ClO4- 0.33
-SO3-2 Na+ -0.08
-SO4-2 Na+ -0.12
-Scn- Na+ 0.05
-SeO3-2 Na+ -0.08
-SeO4-2 Na+ -0.12
-Si2O2(OH)5- Na+ -0.08
-Si2O3(OH)4-2 Na+ -0.15
-Si3O5(OH)5-3 Na+ -0.25
-Si3O6(OH)3-3 Na+ -0.25
-Si4O8(OH)4-4 Na+ -0.26
-Sm(CO3)+ Cl- 0.129
-Sm(CO3)+ ClO4- 0.17
-Sm(CO3)2- Na+ -0.14
-Sm(CO3)3-3 Na+ -0.23
-Sm(H2PO4)+2 Cl- 0.191
-Sm(H2PO4)+2 ClO4- 0.39
-Sm(NO3)+2 Cl- 0.191
-Sm(NO3)+2 ClO4- 0.39
-Sm(OH)+2 Cl- -0.04
-Sm(OH)+2 ClO4- 0.39
-Sm(OH)2+ Cl- -0.29
-Sm(OH)2+ ClO4- 0.17
-Sm(SO4)+ Cl- 0.157
-Sm(SO4)+ ClO4- 0.22
-Sm(SO4)2- Na+ -0.05
-Sm+3 Cl- 0.23
-Sm+3 ClO4- 0.49
-SmCl+2 Cl- 0.191
-SmCl+2 ClO4- 0.39
-SmF+2 Cl- 0.191
-SmF+2 ClO4- 0.39
-Sn(OH)+ ClO4- -0.07
-Sn(OH)3- Na+ 0.22
-Sn+2 Cl- 0.14
-Sn+2 ClO4- 0.19
-Sn+4 ClO4- 0.7
-Sn3(OH)4+2 ClO4- -0.02
-SnBr+ ClO4- 0.17
-SnBr3- Na+ 0.16
-SnCl+ ClO4- 0.08
-SnCl3- Na+ 0.04
-SnF+ ClO4- 0.14
-Th(CO3)5-6 Na+ -0.3
-Th(H2PO4)+3 ClO4- 0.5
-Th(H2PO4)2+2 ClO4- 0.4
-Th(H3PO4)(H2PO4)+3 ClO4- 0.5
-Th(H3PO4)+4 ClO4- 0.7
-Th(NO3)+3 ClO4- 0.56
-Th(NO3)+3 NO3- 0.56
-Th(NO3)2+2 ClO4- 0.43
-Th(NO3)2+2 NO3- 0.43
-Th(OH)(CO3)4-5 Na+ -0.22
-Th(OH)+3 Cl- 0.19
-Th(OH)+3 ClO4- 0.48
-Th(OH)+3 NO3- 0.2
-Th(OH)2(CO3)2-2 Na+ -0.1
-Th(OH)2+2 Cl- 0.13
-Th(OH)2+2 ClO4- 0.33
-Th(OH)2+2 NO3- 0.1
-Th(OH)3(CO3)- Na+ -0.05
-Th(OH)3+ Cl- 0.06
-Th(OH)3+ ClO4- 0.15
-Th(OH)3+ NO3- 0.05
-Th(OH)4(CO3)-2 Na+ -0.1
-Th(SO4)+2 Cl- 0.14
-Th(SO4)+2 ClO4- 0.3
-Th(SO4)3-2 Na+ -0.091
-Th+4 Cl- 0.7
-Th+4 ClO4- 0.7
-Th+4 NO3- 0.7
-Th2(OH)2+6 Cl- 0.4
-Th2(OH)2+6 ClO4- 1.22
-Th2(OH)2+6 NO3- 0.69
-Th2(OH)3+5 Cl- 0.29
-Th2(OH)3+5 ClO4- 0.91
-Th2(OH)3+5 NO3- 0.69
-Th4(OH)12+4 Cl- 0.25
-Th4(OH)12+4 ClO4- 0.56
-Th4(OH)12+4 NO3- 0.42
-Th4(OH)8+8 Cl- 0.7
-Th4(OH)8+8 ClO4- 1.69
-Th4(OH)8+8 NO3- 1.59
-Th6(OH)14+10 Cl- 0.83
-Th6(OH)14+10 ClO4- 2.2
-Th6(OH)14+10 NO3- 2.9
-Th6(OH)15+9 Cl- 0.72
-Th6(OH)15+9 ClO4- 1.85
-Th6(OH)15+9 NO3- 2.2
-ThCl+3 Cl- 0.62
-ThCl+3 ClO4- 0.62
-ThF+3 ClO4- 0.48
-ThF+3 NO3- 0.25
-ThF2+2 ClO4- 0.3
-ThF2+2 NO3- 0.15
-ThF3+ ClO4- 0.1
-ThF3+ NO3- 0
-U(CO3)4-4 Na+ -0.09
-U(CO3)5-6 Na+ -0.3
-U(NO3)+3 ClO4- 0.62
-U(NO3)2+2 Cl- 0.236
-U(NO3)2+2 ClO4- 0.49
-U(OH)+3 Cl- 0.2
-U(OH)+3 ClO4- 0.48
-U(OH)2+2 Cl- 0.1
-U(OH)3+ Cl- 0.05
-U(SO4)+2 Cl- 0.149
-U(SO4)+2 ClO4- 0.3
-U+3 Cl- 0.23
-U+3 ClO4- 0.49
-U+4 Cl- 0.36
-U+4 ClO4- 0.76
-UBr+3 ClO4- 0.52
-UCl+3 Cl- 0.1
-UCl+3 ClO4- 0.5
-UF+3 Cl- 0.1
-UF+3 ClO4- 0.48
-UF2+2 Cl- 0.149
-UF2+2 ClO4- 0.3
-UF3+ Cl- 0.1
-UF3+ ClO4- 0.1
-UI+3 ClO4- 0.55
-UI+3 NO3- 0.56
-UO2(CO3)2-2 Na+ -0.02
-UO2(CO3)3-4 Na+ -0.01
-UO2(CO3)3-5 Na+ -0.62
-UO2(Cit)- Na+ -0.11
-UO2(NO3)+ Cl- 0.22
-UO2(NO3)+ ClO4- 0.33
-UO2(OH)+ Cl- -0.003
-UO2(OH)+ ClO4- -0.06
-UO2(OH)+ NO3- 0.51
-UO2(OH)3- Na+ -0.09
-UO2(Ox)2-2 Na+ -0.18
-UO2(Ox)3-4 Na+ -0.01
-UO2(SO4)2-2 Na+ -0.12
-UO2+ Cl- 0.18
-UO2+ ClO4- 0.26
-UO2+2 Cl- 0.46
-UO2+2 ClO4- 0.46
-UO2+2 NO3- 0.46
-UO2Br+ Cl- 0.169
-UO2Br+ ClO4- 0.24
-UO2Cl+ Cl- 0.22
-UO2Cl+ ClO4- 0.33
-UO2F+ Cl- 0.04
-UO2F+ ClO4- 0.28
-UO2F3- Na+ -0.14
-UO2F4-2 Na+ -0.3
-Zn+2 Cl- 0.163
-Zn+2 ClO4- 0.33
-Zn+2 NO3- 0.16
-Zr(CO3)4-4 Na+ -0.09
-Zr(NO3)2+2 ClO4- 0.84
-Zr(OH)+3 ClO4- 0.57
-Zr(OH)2+2 ClO4- 0.62
-Zr(OH)6-2 Na+ -0.1
-Zr+4 Cl- 0.89
-Zr+4 ClO4- 0.89
-Zr+4 NO3- 0.89
-Zr4(OH)15+ ClO4- 0.09
-ZrCl+3 ClO4- 0.87
-ZrCl2+2 ClO4- 0.84
-ZrF+3 ClO4- 0.63
-ZrF2+2 ClO4- 0.47
-ZrF5- Na+ -0.14
-ZrF6-2 Na+ -0.15
-ZrNO3+3 ClO4- 0.88
-
+(NpO2)2(OH)2+2        Cl-       -0.248
+(NpO2)2(OH)2+2        ClO4-     0.570
+(NpO2)2CO3(OH)3-      Na+       0.000
+(NpO2)3(CO3)6-6       Na+       -0.460
+(NpO2)3(OH)5+         Cl-       -0.226
+(NpO2)3(OH)5+         ClO4-     0.450
+(PuO2)2(OH)2+2        Cl-       -0.248
+(PuO2)3(CO3)6-6       Na+       -0.460
+(UO2)2(Cit)(OH)2-     Na+       0.600
+(UO2)2(Cit)2(OH)2-4   Na+       0.560
+(UO2)2(Cit)2(OH)-3    Na+       0.700
+(UO2)2(Cit)2-2        Na+       -0.110
+(UO2)2(CO3)(OH)3-     Na+       0.000
+(UO2)2(NpO2)(CO3)6-6  Na+       0.090
+(UO2)2(OH)2+2         Cl-       0.690
+(UO2)2(OH)2+2         ClO4-     0.570
+(UO2)2(OH)2+2         NO3-      0.490
+(UO2)3(CO3)6-6        Na+       0.370
+(UO2)3(OH)4+2         Cl-       0.500
+(UO2)3(OH)4+2         ClO4-     0.890
+(UO2)3(OH)4+2         NO3-      0.720
+(UO2)3(OH)5+          Cl-       0.810
+(UO2)3(OH)5+          ClO4-     0.450
+(UO2)3(OH)5+          NO3-      0.410
+Ag(SeO3)-             Na+       -0.024
+Ag+                   Cl-       0.031
+Al(OH)+2              Cl-       0.090
+Al(OH)2+              Cl-       0.090
+Al+3                  Cl-       0.330
+Am(CO3)+              Cl-       0.210
+Am(CO3)+              ClO4-     0.210
+Am(CO3)2-             Na+       0.060
+Am(CO3)3-3            Na+       0.080
+Am(CO3)5-6            Na+       -0.300
+Am(Edta)-             Na+       0.010
+Am(H2PO4)+2           Cl-       0.191
+Am(H2PO4)+2           ClO4-     0.390
+Am(NO3)+2             ClO4-     0.390
+Am(OH)+2              Cl-       -0.040
+Am(OH)+2              ClO4-     0.390
+Am(OH)2+              Cl-       -0.290
+Am(OH)2+              ClO4-     0.170
+Am(Ox)+               ClO4-     0.080
+Am(Ox)2-              Na+       -0.210
+Am(Ox)3-3             Na+       -0.230
+Am(SO4)+              Cl-       0.157
+Am(SO4)+              ClO4-     0.220
+Am(SO4)2-             Na+       -0.050
+Am+3                  Cl-       0.230
+Am+3                  ClO4-     0.490
+AmCl+2                Cl-       0.191
+AmCl+2                ClO4-     0.390
+AmCl2+                Cl-       0.129
+AmF+2                 Cl-       0.191
+AmF+2                 ClO4-     0.390
+AmF2+                 Cl-       0.129
+AmF2+                 ClO4-     0.170
+AmO2(CO3)-            Na+       -0.180
+AmO2(CO3)2-3          Na+       -0.330
+AmO2(CO3)3-5          Na+       -0.530
+AmO2+                 Cl-       0.090
+AmO2+2                Cl-       0.390
+B(OH)4-               Na+       -0.070
+Ba+2                  Cl-       0.070
+Ba+2                  ClO4-     0.150
+Ba+2                  NO3-      -0.280
+Be(OH)+               ClO4-     0.220
+Be(OH)3-              Na+       0.020
+Be(OH)4-2             Na+       0.030
+Be+2                  Cl-       0.100
+Be+2                  ClO4-     0.300
+Be+2                  NO3-      0.160
+Be2(OH)+3             Cl-       0.300
+Be2(OH)+3             ClO4-     0.500
+Be2(OH)+3             NO3-      0.270
+Be3(OH)(CO3)+3        ClO4-     0.510
+Be3(OH)3+3            Cl-       0.300
+Be3(OH)3+3            ClO4-     0.510
+Be3(OH)3+3            NO3-      0.290
+Be5(OH)4(CO3)+4       ClO4-     0.800
+Be5(OH)6+4            ClO4-     0.800
+Be6(OH)5(CO3)2+3      Cl-       0.510
+Be6(OH)8+4            ClO4-     0.600
+Be6(OH)8+4            NO3-      0.600
+BeCl+                 Cl-       0.090
+Br-                   Na+       0.050
+Ca(Am(OH)3)+2         Cl-       0.050
+Ca(Cm(OH)3)+2         Cl-       0.050
+Ca(NpO2(OH)2)+        Cl-       -0.070
+Ca+2                  Cl-       0.140
+Ca+2                  ClO4-     0.270
+Ca+2                  NO3-      0.020
+Ca2(Am(OH)4)+3        Cl-       0.290
+Ca2(Cm(OH)4)+3        Cl-       0.290
+Ca3(Am(OH)6)+3        Cl-       0.000
+Ca3(Cm(OH)6)+3        Cl-       0.000
+Ca3(NpO2(OH)5)+2      Cl-       -0.200
+Ca4Pu(OH)8+4          Cl-       0.120
+Ca4Th(OH)8+4          Cl-       -0.010
+Ca4Th(OH)8+4          ClO4-     0.210
+CaUO2(CO3)3-2         Na+       -0.020
+Cd(HCO3)+             Cl-       0.200
+Cd+2                  Cl-       0.160
+Cd+2                  NO3-      0.090
+CdCl+                 Cl-       0.127
+CdCl+                 ClO4-     0.250
+CdI+                  Cl-       0.136
+CdI+                  ClO4-     0.270
+Cit-3                 Na+       -0.076
+Cl-                   Na+       0.030
+Cm(CO3)+              Cl-       0.210
+Cm(CO3)+              ClO4-     0.210
+Cm(CO3)2-             Na+       0.060
+Cm(CO3)3-3            Na+       0.080
+Cm(H2PO4)+2           Cl-       0.191
+Cm(H2PO4)+2           ClO4-     0.390
+Cm(NO3)+2             ClO4-     0.390
+Cm(OH)+2              Cl-       -0.040
+Cm(OH)+2              ClO4-     0.390
+Cm(OH)2+              Cl-       -0.270
+Cm(OH)2+              ClO4-     0.170
+Cm(SO4)+              Cl-       0.157
+Cm(SO4)+              ClO4-     0.220
+Cm(SO4)2-             Na+       -0.050
+Cm+3                  Cl-       0.230
+Cm+3                  ClO4-     0.490
+CmCl+2                Cl-       0.191
+CmCl+2                ClO4-     0.390
+CmCl2+                Cl-       0.129
+CmF+2                 ClO4-     0.390
+CmF2+                 ClO4-     0.170
+Co+2                  Cl-       0.160
+Co+2                  ClO4-     0.340
+Co+2                  NO3-      0.140
+CO3-2                 Na+       -0.080
+Cr+3                  Cl-       0.300
+Cr+3                  NO3-      0.270
+Cu(OH)+               ClO4-     -0.130
+Cu(OH)4-2             Na+       0.190
+Cu+                   ClO4-     0.110
+Cu+2                  Cl-       0.080
+Cu+2                  ClO4-     0.320
+Cu+2                  NO3-      0.110
+Cu2(OH)+3             ClO4-     0.470
+Cu2(OH)2+2            ClO4-     0.330
+CuCl+                 ClO4-     0.310
+CuCl2-                Na+       0.070
+CuCl3-                Na+       0.000
+CuCl3-2               Na+       0.140
+CuCl4-2               Na+       -0.050
+Edta-4                Na+       0.320
+Eu(CO3)+              Cl-       0.129
+Eu(CO3)+              ClO4-     0.170
+Eu(CO3)2-             Na+       -0.140
+Eu(CO3)3-3            Na+       -0.230
+Eu(H2PO4)+2           Cl-       0.191
+Eu(H2PO4)+2           ClO4-     0.390
+Eu(NO3)+2             Cl-       0.191
+Eu(NO3)+2             ClO4-     0.390
+Eu(OH)+2              Cl-       -0.040
+Eu(OH)+2              ClO4-     0.390
+Eu(OH)2+              Cl-       -0.290
+Eu(OH)2+              ClO4-     0.170
+Eu(SO4)+              Cl-       0.157
+Eu(SO4)+              ClO4-     0.220
+Eu(SO4)2-             Na+       -0.050
+Eu+3                  Cl-       0.230
+Eu+3                  ClO4-     0.490
+EuCl+2                Cl-       0.191
+EuCl+2                ClO4-     0.390
+EuCl2+                Cl-       0.129
+EuF+2                 Cl-       0.191
+EuF2+                 Cl-       0.129
+F-                    Na+       0.020
+Fe(OH)+2              Cl-       0.186
+Fe(OH)+2              ClO4-     0.460
+Fe(OH)2+              ClO4-     0.370
+Fe+2                  Cl-       0.170
+Fe+2                  ClO4-     0.370
+Fe+3                  Cl-       0.760
+Fe+3                  ClO4-     0.730
+Fe+3                  NO3-      0.420
+Fe2(OH)2+4            ClO4-     1.040
+FeCl+                 Cl-       0.160
+FeCl+2                Cl-       0.640
+FeCl+2                ClO4-     0.630
+FeCl2+                ClO4-     0.520
+FeF+                  ClO4-     0.340
+H(Cit)-2              Na+       -0.040
+H(Edta)-3             Na+       -0.100
+H(Ox)-                Na+       -0.070
+H(SeO3)-              Na+       0.020
+H(SeO4)-              Na+       0.000
+H(SO4)-               Na+       -0.010
+H+                    Cl-       0.120
+H+                    ClO4-     0.140
+H+                    NO3-      0.070
+H2(Cit)-              Na+       -0.050
+H2(Edta)-2            Na+       -0.370
+H2(PO4)-              Na+       -0.080
+H2(SiO4)-2            Na+       -0.100
+H3(Edta)-             Na+       -0.330
+H3(SiO4)-             Na+       -0.080
+H5(Edta)+             Cl-       -0.230
+H5(Edta)+             ClO4-     -0.230
+H5(Edta)+             NO3-      -0.230
+H6(Edta)+2            Cl-       -0.200
+H6(Edta)+2            ClO4-     -0.200
+H6(Edta)+2            NO3-      -0.200
+HCO3-                 Na+       0.000
+Hf(NO3)2+2            ClO4-     0.840
+Hf(OH)+3              ClO4-     0.570
+Hf+4                  Cl-       0.890
+Hf+4                  ClO4-     0.890
+Hf+4                  NO3-      0.890
+HfCl+3                ClO4-     0.870
+HfCl2+2               ClO4-     0.840
+HfF+3                 ClO4-     0.630
+HfF2+2                ClO4-     0.470
+HfNO3+3               ClO4-     0.910
+Hg(OH)+               ClO4-     0.060
+Hg+2                  ClO4-     0.340
+Hg+2                  NO3-      -0.100
+Hg2+2                 ClO4-     0.090
+Hg2+2                 NO3-      -0.200
+HgCl+                 ClO4-     0.190
+HgCl3-                Na+       0.050
+HgCl4-2               Na+       0.080
+HGlu-                 Na+       -0.070
+HIsa-                 Na+       -0.070
+HMoO4-                Na+       -0.099
+Ho(CO3)+              Cl-       0.129
+Ho(CO3)+              ClO4-     0.170
+Ho(CO3)2-             Na+       -0.140
+Ho(CO3)3-3            Na+       -0.230
+Ho(H2PO4)+2           Cl-       0.191
+Ho(H2PO4)+2           ClO4-     0.390
+Ho(NO3)+2             Cl-       0.191
+Ho(NO3)+2             ClO4-     0.390
+Ho(OH)+2              Cl-       -0.040
+Ho(OH)+2              ClO4-     0.390
+Ho(OH)2+              Cl-       -0.290
+Ho(OH)2+              ClO4-     0.170
+Ho(SO4)+              Cl-       0.157
+Ho(SO4)+              ClO4-     0.220
+Ho(SO4)2-             Na+       -0.050
+Ho+3                  Cl-       0.230
+Ho+3                  ClO4-     0.490
+HoCl+2                Cl-       0.191
+HoCl+2                ClO4-     0.390
+HoCl2+                Cl-       0.129
+HoF+2                 Cl-       0.191
+HoF+2                 ClO4-     0.390
+HoF2+                 Cl-       0.129
+HoF2+                 ClO4-     0.170
+HPO4-2                Na+       -0.150
+I-                    Na+       0.080
+IO3-                  Na+       -0.060
+K+                    Cl-       0.000
+K+                    NO3-      -0.110
+Li+                   Cl-       0.100
+Li+                   ClO4-     0.150
+Li+                   NO3-      0.080
+Mg(Cit)-              Na+       0.030
+Mg(Edta)-2            Na+       -0.010
+Mg(HEdta)-            Na+       0.110
+Mg(Ox)2-2             Na+       -0.150
+Mg+2                  Cl-       0.190
+Mg+2                  ClO4-     0.330
+Mg+2                  NO3-      0.170
+MgUO2(CO3)3-2         Na+       -0.020
+Mn+2                  Cl-       0.130
+Mo7O21(OH)3-3         Na+       -1.455
+Mo7O22(OH)2-4         Na+       -1.346
+Mo7O23(OH)-5          Na+       -1.145
+Mo7O24-6              Na+       -1.265
+MoO4-2                Na+       0.034
+Na+                   ClO4-     0.010
+NH4+                  Cl-       -0.010
+NH4+                  ClO4-     -0.080
+NH4+                  NO3-      -0.060
+Ni(Cit)-              Na+       0.220
+Ni(CO3)2-2            Na+       0.003
+Ni(HCO3)+             Cl-       0.085
+Ni(NO3)+              Cl-       0.060
+Ni(NO3)+              ClO4-     0.440
+Ni(OH)+               Cl-       -0.010
+Ni(OH)+               ClO4-     0.140
+Ni(SO4)2-2            Na+       -0.263
+Ni+2                  Cl-       0.170
+Ni+2                  ClO4-     0.370
+Ni+2                  NO3-      0.182
+Ni4(OH)4+4            ClO4-     1.080
+NiCl+                 Cl-       0.100
+NiCl+                 ClO4-     0.470
+NiF+                  Cl-       0.065
+NiF+                  ClO4-     0.340
+NiHS+                 ClO4-     -0.850
+NO3-                  Na+       -0.040
+Np(CO3)+              Cl-       0.129
+Np(CO3)+              ClO4-     0.170
+Np(CO3)2-             Na+       -0.140
+Np(CO3)3-3            Na+       -0.230
+Np(CO3)4-4            Na+       -0.090
+Np(CO3)5-6            Na+       0.000
+Np(NO3)+3             ClO4-     0.710
+Np(OH)+2              Cl-       -0.040
+Np(OH)+2              ClO4-     0.390
+Np(OH)+3              Cl-       0.200
+Np(OH)+3              ClO4-     0.500
+Np(OH)2+              Cl-       -0.290
+Np(OH)2+              ClO4-     0.170
+Np(OH)2+2             Cl-       0.100
+Np(OH)3+              Cl-       0.050
+Np(SO4)+              Cl-       0.157
+Np(SO4)+              ClO4-     0.220
+Np(SO4)+2             Cl-       0.232
+Np(SO4)+2             ClO4-     0.480
+Np(SO4)2-             Na+       -0.050
+Np+3                  Cl-       0.230
+Np+3                  ClO4-     0.490
+Np+4                  Cl-       0.400
+Np+4                  ClO4-     0.840
+NpCl+3                ClO4-     0.810
+NpF+3                 ClO4-     0.580
+NpF2+2                Cl-       0.186
+NpF2+2                ClO4-     0.380
+NpF3+                 Cl-       0.100
+NpI+3                 ClO4-     0.770
+NpO2(Cit)-2           Na+       -0.060
+NpO2(CO3)-            Na+       -0.180
+NpO2(CO3)2-2          Na+       -0.020
+NpO2(CO3)2-3          Na+       -0.330
+NpO2(CO3)2OH-4        Na+       -0.400
+NpO2(CO3)3-4          Na+       -0.400
+NpO2(CO3)3-5          Na+       -0.530
+NpO2(Edta)-3          Na+       0.200
+NpO2(HEdta)-2         Na+       0.070
+NpO2(HPO4)-           Na+       -0.050
+NpO2(HPO4)2-2         Na+       -0.100
+NpO2(NO3)+            Cl-       0.220
+NpO2(NO3)+            ClO4-     0.330
+NpO2(OH)+             Cl-       -0.003
+NpO2(OH)+             ClO4-     -0.060
+NpO2(OH)2-            Na+       -0.010
+NpO2(OH)3-            Na+       -0.200
+NpO2(OH)4-2           Na+       -0.120
+NpO2(Ox)-             Na+       -0.400
+NpO2(Ox)2-3           Na+       -0.300
+NpO2(SO4)-            Na+       0.070
+NpO2(SO4)2-2          Na+       -0.120
+NpO2+                 Cl-       0.090
+NpO2+                 ClO4-     0.250
+NpO2+2                Cl-       0.223
+NpO2+2                ClO4-     0.460
+NpO2Cl+               Cl-       0.318
+NpO2Cl+               ClO4-     0.500
+NpO2F+                Cl-       0.197
+NpO2F+                ClO4-     0.290
+OH-                   Na+       0.040
+Ox-2                  Na+       -0.080
+Pa+4                  Cl-       0.300
+PaO(OH)+2             Cl-       0.130
+Pb(OH)3-              Na+       0.020
+Pb(SO4)2-2            Na+       -0.520
+Pb+2                  Cl-       0.081
+Pb+2                  ClO4-     0.150
+Pb+2                  NO3-      -0.200
+PbF+                  Cl-       0.140
+Pd(OH)3-              Na+       0.110
+Pd(SO4)2-2            Na+       -0.120
+Pd+2                  Cl-       0.160
+Pd+2                  ClO4-     0.220
+PdBr+                 Cl-       0.175
+PdBr3-                Na+       0.000
+PdBr4-2               Na+       0.100
+PdCl+                 Cl-       0.175
+PdCl+                 ClO4-     0.250
+PdCl3-                Na+       0.030
+PdCl3(OH)-2           Na+       -0.044
+PdCl4-2               Na+       -0.044
+PO4-3                 Na+       -0.250
+Pu(CO3)+              Cl-       0.129
+Pu(CO3)+              ClO4-     0.170
+Pu(CO3)2-             Na+       -0.140
+Pu(CO3)3-3            Na+       -0.230
+Pu(CO3)4-4            Na+       -0.090
+Pu(CO3)5-6            Na+       0.000
+Pu(NO3)+2             Cl-       0.191
+Pu(NO3)+2             ClO4-     0.390
+Pu(NO3)+3             ClO4-     0.590
+Pu(OH)+2              Cl-       -0.040
+Pu(OH)+2              ClO4-     0.390
+Pu(OH)+3              Cl-       0.200
+Pu(OH)+3              ClO4-     0.500
+Pu(OH)2+              Cl-       -0.290
+Pu(OH)2+              ClO4-     0.170
+Pu(OH)2+2             Cl-       0.100
+Pu(OH)3+              Cl-       0.050
+Pu(SO4)+              Cl-       0.157
+Pu(SO4)+              ClO4-     0.220
+Pu(SO4)+2             Cl-       0.232
+Pu(SO4)+2             ClO4-     0.360
+Pu(SO4)2-             Na+       -0.050
+Pu+3                  Cl-       0.230
+Pu+3                  ClO4-     0.490
+Pu+4                  ClO4-     0.820
+PuBr+3                Cl-       0.100
+PuBr+3                ClO4-     0.580
+PuCl+3                Cl-       0.100
+PuCl+3                ClO4-     0.850
+PuF+3                 Cl-       0.100
+PuF+3                 ClO4-     0.560
+PuF2+2                Cl-       0.177
+PuF2+2                ClO4-     0.360
+PuF3+                 Cl-       0.100
+PuI+2                 Cl-       0.191
+PuI+2                 ClO4-     0.390
+PuI+3                 Cl-       0.100
+PuO2(CO3)-            Na+       -0.180
+PuO2(CO3)2-2          Na+       -0.700
+PuO2(CO3)3-4          Na+       -0.200
+PuO2(CO3)3-5          Na+       -0.530
+PuO2(OH)+             Cl-       -0.003
+PuO2(SO4)-            Na+       -0.070
+PuO2(SO4)2-2          Na+       -0.120
+PuO2+                 Cl-       0.129
+PuO2+                 ClO4-     0.240
+PuO2+2                Cl-       0.223
+PuO2+2                ClO4-     0.460
+PuO2Cl+               Cl-       0.318
+PuO2Cl+               ClO4-     0.500
+PuO2F+                Cl-       0.197
+PuO2F+                ClO4-     0.290
+PuO2F3-               Na+       0.000
+PuO2NO3+              Cl-       0.220
+PuO2NO3+              ClO4-     0.330
+SeO3-2                Na+       -0.080
+SeO4-2                Na+       -0.120
+Si2O2(OH)5-           Na+       -0.080
+Si2O3(OH)4-2          Na+       -0.150
+Si3O5(OH)5-3          Na+       -0.250
+Si3O6(OH)3-3          Na+       -0.250
+Si4O8(OH)4-4          Na+       -0.260
+Sm(CO3)+              Cl-       0.129
+Sm(CO3)+              ClO4-     0.170
+Sm(CO3)2-             Na+       -0.140
+Sm(CO3)3-3            Na+       -0.230
+Sm(H2PO4)+2           Cl-       0.191
+Sm(H2PO4)+2           ClO4-     0.390
+Sm(NO3)+2             Cl-       0.191
+Sm(NO3)+2             ClO4-     0.390
+Sm(OH)+2              Cl-       -0.040
+Sm(OH)+2              ClO4-     0.390
+Sm(OH)2+              Cl-       -0.290
+Sm(OH)2+              ClO4-     0.170
+Sm(SO4)+              Cl-       0.157
+Sm(SO4)+              ClO4-     0.220
+Sm(SO4)2-             Na+       -0.050
+Sm+3                  Cl-       0.230
+Sm+3                  ClO4-     0.490
+SmCl+2                Cl-       0.191
+SmCl+2                ClO4-     0.390
+SmF+2                 Cl-       0.191
+SmF+2                 ClO4-     0.390
+Sn(OH)+               ClO4-     -0.070
+Sn(OH)3-              Na+       0.220
+Sn+2                  Cl-       0.140
+Sn+2                  ClO4-     0.190
+Sn+4                  ClO4-     0.700
+Sn3(OH)4+2            ClO4-     -0.020
+SnBr+                 ClO4-     0.150
+SnBr3-                Na+       0.160
+SnCl+                 ClO4-     0.080
+SnCl3-                Na+       0.040
+SnF+                  ClO4-     0.140
+SO3-2                 Na+       -0.080
+SO4-2                 Na+       -0.120
+Tc2O2(OH)2+2          Cl-       -0.430
+TcO(OH)3-             Na+       -0.080
+Th(CO3)5-6            Na+       -0.300
+Th(H2PO4)+3           ClO4-     0.500
+Th(H2PO4)2+2          ClO4-     0.400
+Th(H3PO4)(H2PO4)+3    ClO4-     0.500
+Th(H3PO4)+4           ClO4-     0.700
+Th(NO3)+3             ClO4-     0.560
+Th(NO3)+3             NO3-      0.560
+Th(NO3)2+2            ClO4-     0.430
+Th(NO3)2+2            NO3-      0.430
+Th(OH)(CO3)4-5        Na+       -0.220
+Th(OH)+3              Cl-       0.190
+Th(OH)+3              ClO4-     0.480
+Th(OH)+3              NO3-      0.200
+Th(OH)2(CO3)2-2       Na+       -0.100
+Th(OH)2+2             Cl-       0.130
+Th(OH)2+2             ClO4-     0.330
+Th(OH)2+2             NO3-      0.100
+Th(OH)3(CO3)-         Na+       -0.050
+Th(OH)3+              Cl-       0.060
+Th(OH)3+              ClO4-     0.150
+Th(OH)3+              NO3-      0.050
+Th(OH)4(CO3)-2        Na+       -0.100
+Th(SO4)+2             Cl-       0.140
+Th(SO4)+2             ClO4-     0.300
+Th(SO4)3-2            Na+       -0.091
+Th+4                  Cl-       0.250
+Th+4                  ClO4-     0.700
+Th+4                  NO3-      0.310
+Th2(OH)2+6            Cl-       0.400
+Th2(OH)2+6            ClO4-     1.220
+Th2(OH)2+6            NO3-      0.690
+Th2(OH)3+5            Cl-       0.290
+Th2(OH)3+5            ClO4-     0.910
+Th2(OH)3+5            NO3-      0.690
+Th4(OH)12+4           Cl-       0.250
+Th4(OH)12+4           ClO4-     0.560
+Th4(OH)12+4           NO3-      0.420
+Th4(OH)8+8            Cl-       0.700
+Th4(OH)8+8            ClO4-     1.690
+Th4(OH)8+8            NO3-      1.590
+Th6(OH)14+10          Cl-       0.830
+Th6(OH)14+10          ClO4-     2.200
+Th6(OH)14+10          NO3-      2.900
+Th6(OH)15+9           Cl-       0.720
+Th6(OH)15+9           ClO4-     1.850
+Th6(OH)15+9           NO3-      2.200
+ThCl+3                Cl-       0.620
+ThCl+3                ClO4-     0.620
+ThF+3                 ClO4-     0.480
+ThF+3                 NO3-      0.250
+ThF2+2                ClO4-     0.300
+ThF2+2                NO3-      0.150
+ThF3+                 ClO4-     0.100
+ThF3+                 NO3-      0.000
+U(CO3)4-4             Na+       -0.090
+U(CO3)5-6             Na+       -0.300
+U(NO3)+3              ClO4-     0.620
+U(NO3)2+2             Cl-       0.236
+U(NO3)2+2             ClO4-     0.490
+U(OH)+3               Cl-       0.200
+U(OH)+3               ClO4-     0.480
+U(OH)2+2              Cl-       0.100
+U(OH)3+               Cl-       0.050
+U(SO4)+2              Cl-       0.149
+U(SO4)+2              ClO4-     0.300
+U+3                   Cl-       0.230
+U+3                   ClO4-     0.490
+U+4                   Cl-       0.360
+U+4                   ClO4-     0.760
+UBr+3                 ClO4-     0.520
+UCl+3                 Cl-       0.100
+UCl+3                 ClO4-     0.500
+UF+3                  Cl-       0.100
+UF+3                  ClO4-     0.480
+UF2+2                 Cl-       0.149
+UF2+2                 ClO4-     0.300
+UF3+                  Cl-       0.100
+UF3+                  ClO4-     0.100
+UI+3                  ClO4-     0.550
+UI+3                  NO3-      0.560
+UO2(Cit)-             Na+       -0.110
+UO2(CO3)2-2           Na+       -0.020
+UO2(CO3)3-4           Na+       -0.010
+UO2(CO3)3-5           Na+       -0.620
+UO2(NO3)+             Cl-       0.220
+UO2(NO3)+             ClO4-     0.330
+UO2(OH)+              Cl-       -0.003
+UO2(OH)+              ClO4-     -0.060
+UO2(OH)+              NO3-      0.510
+UO2(OH)3-             Na+       -0.240
+UO2(OH)4-2            Na+       0.010
+UO2(Ox)2-2            Na+       -0.180
+UO2(Ox)3-4            Na+       -0.010
+UO2(SO4)2-2           Na+       -0.120
+UO2+                  Cl-       0.180
+UO2+                  ClO4-     0.260
+UO2+2                 Cl-       0.460
+UO2+2                 ClO4-     0.460
+UO2+2                 NO3-      0.460
+UO2Br+                Cl-       0.169
+UO2Br+                ClO4-     0.240
+UO2Cl+                Cl-       0.220
+UO2Cl+                ClO4-     0.330
+UO2F+                 Cl-       0.040
+UO2F+                 ClO4-     0.280
+UO2F3-                Na+       -0.140
+UO2F4-2               Na+       -0.300
+Zn+2                  Cl-       0.163
+Zn+2                  ClO4-     0.330
+Zn+2                  NO3-      0.160
+Zr(CO3)4-4            Na+       -0.090
+Zr(NO3)2+2            ClO4-     0.840
+Zr(OH)+3              ClO4-     0.570
+Zr(OH)2+2             ClO4-     0.620
+Zr(OH)6-2             Na+       -0.100
+Zr+4                  Cl-       0.890
+Zr+4                  ClO4-     0.890
+Zr+4                  NO3-      0.890
+Zr4(OH)15+            ClO4-     0.090
+ZrCl+3                ClO4-     0.870
+ZrCl2+2               ClO4-     0.840
+ZrF+3                 ClO4-     0.630
+ZrF2+2                ClO4-     0.470
+ZrF5-                 Na+       -0.140
+ZrF6-2                Na+       -0.150
+ZrNO3+3               ClO4-     0.880
 
 
 SOLUTION_SPECIES
 
-1.000H2O     = H2O
-     log_k     0.000     
-     delta_h   0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 0E+0 0E+0 0E+0 0E+0 0E+0
-
-1.000H+     = H+
-     log_k     0.000     
-     delta_h   0.000     #kJ/mol        
-     # Enthalpy of formation:           0        #kJ/mol        #89COX/WAG
-     -analytic 0E+0 0E+0 0E+0 0E+0 0E+0
-
-1.000e-     = e-
-     log_k     0.000     
-     delta_h   0.000     #kJ/mol        
-     # Enthalpy of formation:           0        #kJ/mol        #89COX/WAG
-     -analytic 0E+0 0E+0 0E+0 0E+0 0E+0
-
-1.000Acetate-     = Acetate-
-     log_k     0.000     
-     delta_h   0.000     #kJ/mol        
-     # Enthalpy of formation:           -486.01        #kJ/mol        #82WAG/EVA
-     -analytic 0E+0 0E+0 0E+0 0E+0 0E+0
-
-1.000Adipate-2     = Adipate-2
-     log_k     0.000     
-     delta_h   0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 0E+0 0E+0 0E+0 0E+0 0E+0
-
-1.000Ag+     = Ag+
-     log_k     0.000     
-     delta_h   0.000     #kJ/mol        
-     # Enthalpy of formation:           105.79        #kJ/mol        #95SIL/BID
-     -analytic 0E+0 0E+0 0E+0 0E+0 0E+0
-
-1.000Al+3     = Al+3
-     log_k     0.000     
-     delta_h   0.000     #kJ/mol        
-     # Enthalpy of formation:           -538.4        #kJ/mol        #95POK/HEL
-     -analytic 0E+0 0E+0 0E+0 0E+0 0E+0
-
-1.000Am+3     = Am+3
-     log_k     0.000     
-     delta_h   0.000     #kJ/mol        
-     # Enthalpy of formation:           -616.7        #kJ/mol        #95SIL/BID
-     -analytic 0E+0 0E+0 0E+0 0E+0 0E+0
-
-1.000AsO4-3     = AsO4-3
-     log_k     0.000     
-     delta_h   0.000     #kJ/mol        
-     # Enthalpy of formation:           -888.14        #kJ/mol        #09RAN/FUG
-     -analytic 0E+0 0E+0 0E+0 0E+0 0E+0
-
-1.000B(OH)4-     = B(OH)4-
-     log_k     0.000     
-     delta_h   0.000     #kJ/mol        
-     # Enthalpy of formation:           -1345.116        #kJ/mol        #99RAR/RAN
-     -analytic 0E+0 0E+0 0E+0 0E+0 0E+0
-
-1.000Ba+2     = Ba+2
-     log_k     0.000     
-     delta_h   0.000     #kJ/mol        
-     # Enthalpy of formation:           -534.8        #kJ/mol        #95SIL/BID
-     -analytic 0E+0 0E+0 0E+0 0E+0 0E+0
-
-1.000Br-     = Br-
-     log_k     0.000     #95SIL/BID
-     delta_h   0.000     #kJ/mol        
-     # Enthalpy of formation:           -121.41        #kJ/mol        #95SIL/BID
-     -analytic 0E+0 0E+0 0E+0 0E+0 0E+0
-
-1.000CO3-2     = CO3-2
-     log_k     0.000     
-     delta_h   0.000     #kJ/mol        
-     # Enthalpy of formation:           -675.23        #kJ/mol        #89COX/WAG
-     -analytic 0E+0 0E+0 0E+0 0E+0 0E+0
-
-1.000Ca+2     = Ca+2
-     log_k     0.000     
-     delta_h   0.000     #kJ/mol        
-     # Enthalpy of formation:           -543        #kJ/mol        #89COX/WAG
-     -analytic 0E+0 0E+0 0E+0 0E+0 0E+0
-
-1.000Cd+2     = Cd+2
-     log_k     0.000     
-     delta_h   0.000     #kJ/mol        
-     # Enthalpy of formation:           -75.92        #kJ/mol        #89COX/WAG
-     -analytic 0E+0 0E+0 0E+0 0E+0 0E+0
-
-1.000Cit-3     = Cit-3
-     log_k     0.000     
-     delta_h   0.000     #kJ/mol        
-     # Enthalpy of formation:           -1519.92        #kJ/mol        
-     -analytic 0E+0 0E+0 0E+0 0E+0 0E+0
-
-1.000Cl-     = Cl-
-     log_k     0.000     
-     delta_h   0.000     #kJ/mol        
-     # Enthalpy of formation:           -167.08        #kJ/mol        #89COX/WAG
-     -analytic 0E+0 0E+0 0E+0 0E+0 0E+0
-
-1.000Cm+3     = Cm+3
-     log_k     0.000     
-     delta_h   0.000     #kJ/mol        
-     # Enthalpy of formation:           -615        #kJ/mol        #01KON2
-     -analytic 0E+0 0E+0 0E+0 0E+0 0E+0
-
-1.000Cn-     = Cn-
-     log_k     0.000     
-     delta_h   0.000     #kJ/mol        
-     # Enthalpy of formation:           150.624        #kJ/mol        #92JOH/OEL
-     -analytic 0E+0 0E+0 0E+0 0E+0 0E+0
-
-1.000Co+2     = Co+2
-     log_k     0.000     
-     delta_h   0.000     #kJ/mol        
-     # Enthalpy of formation:           -57.6        #kJ/mol        #98PLY/ZHA1
-     -analytic 0E+0 0E+0 0E+0 0E+0 0E+0
-
-1.000CrO4-2     = CrO4-2
-     log_k     0.000     
-     delta_h   0.000     #kJ/mol        
-     # Enthalpy of formation:           -879        #kJ/mol        
-     -analytic 0E+0 0E+0 0E+0 0E+0 0E+0
-
-1.000Cs+     = Cs+
-     log_k     0.000     
-     delta_h   0.000     #kJ/mol        
-     # Enthalpy of formation:           -258        #kJ/mol        #95SIL/BID
-     -analytic 0E+0 0E+0 0E+0 0E+0 0E+0
-
-1.000Cu+2     = Cu+2
-     log_k     0.000     
-     delta_h   0.000     #kJ/mol        
-     # Enthalpy of formation:           64.9        #kJ/mol        #92GRE/FUG
-     -analytic 0E+0 0E+0 0E+0 0E+0 0E+0
-
-1.000Edta-4     = Edta-4
-     log_k     0.000     
-     delta_h   0.000     #kJ/mol        
-     # Enthalpy of formation:           -1704.8        #kJ/mol        #05HUM/AND
-     -analytic 0E+0 0E+0 0E+0 0E+0 0E+0
-
-1.000Eu+3     = Eu+3
-     log_k     0.000     
-     delta_h   0.000     #kJ/mol        
-     # Enthalpy of formation:           -605.331        #kJ/mol        
-     -analytic 0E+0 0E+0 0E+0 0E+0 0E+0
-
-1.000F-     = F-
-     log_k     0.000     #95SIL/BID
-     delta_h   0.000     #kJ/mol        
-     # Enthalpy of formation:           -335.35        #kJ/mol        #95SIL/BID
-     -analytic 0E+0 0E+0 0E+0 0E+0 0E+0
-
-1.000Fe+2     = Fe+2
-     log_k     0.000     
-     delta_h   0.000     #kJ/mol        
-     # Enthalpy of formation:           -90        #kJ/mol        #98CHI
-     -analytic 0E+0 0E+0 0E+0 0E+0 0E+0
-
-1.000H2(PO4)-     = H2(PO4)-
-     log_k     0.000     
-     delta_h   0.000     #kJ/mol        
-     # Enthalpy of formation:           -1302.6        #kJ/mol        #89COX/WAG
-     -analytic 0E+0 0E+0 0E+0 0E+0 0E+0
-
-1.000H4(SiO4)     = H4(SiO4)
-     log_k     0.000     
-     delta_h   0.000     #kJ/mol        
-     # Enthalpy of formation:           -1461.194        #kJ/mol        
-     -analytic 0E+0 0E+0 0E+0 0E+0 0E+0
-
-1.000HGlu-     = HGlu-
-     log_k     0.000     
-     delta_h   0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 0E+0 0E+0 0E+0 0E+0 0E+0
-
-1.000HIsa-     = HIsa-
-     log_k     0.000     
-     delta_h   0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 0E+0 0E+0 0E+0 0E+0 0E+0
-
-1.000Hf+4     = Hf+4
-     log_k     0.000     
-     delta_h   0.000     #kJ/mol        
-     # Enthalpy of formation:           -628.91        #kJ/mol        #99VAS/LYT
-     -analytic 0E+0 0E+0 0E+0 0E+0 0E+0
-
-1.000Hg+2     = Hg+2
-     log_k     0.000     
-     delta_h   0.000     #kJ/mol        
-     # Enthalpy of formation:           170.21        #kJ/mol        #92GRE/FUG
-     -analytic 0E+0 0E+0 0E+0 0E+0 0E+0
-
-1.000Ho+3     = Ho+3
-     log_k     0.000     
-     delta_h   0.000     #kJ/mol        
-     # Enthalpy of formation:           -707.042        #kJ/mol        
-     -analytic 0E+0 0E+0 0E+0 0E+0 0E+0
-
-1.000I-     = I-
-     log_k     0.000     #92GRE/FUG
-     delta_h   0.000     #kJ/mol        
-     # Enthalpy of formation:           -56.78        #kJ/mol        #92GRE/FUG
-     -analytic 0E+0 0E+0 0E+0 0E+0 0E+0
-
-1.000K+     = K+
-     log_k     0.000     
-     delta_h   0.000     #kJ/mol        
-     # Enthalpy of formation:           -252.14        #kJ/mol        #89COX/WAG
-     -analytic 0E+0 0E+0 0E+0 0E+0 0E+0
-
-1.000Li+     = Li+
-     log_k     0.000     
-     delta_h   0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 0E+0 0E+0 0E+0 0E+0 0E+0
-
-1.000Malonate-2     = Malonate-2
-     log_k     0.000     
-     delta_h   0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 0E+0 0E+0 0E+0 0E+0 0E+0
-
-1.000Mg+2     = Mg+2
-     log_k     0.000     
-     delta_h   0.000     #kJ/mol        
-     # Enthalpy of formation:           -467        #kJ/mol        #89COX/WAG
-     -analytic 0E+0 0E+0 0E+0 0E+0 0E+0
-
-1.000Mn+2     = Mn+2
-     log_k     0.000     
-     delta_h   0.000     #kJ/mol        
-     # Enthalpy of formation:           -220.8        #kJ/mol        #95ROB/HEM
-     -analytic 0E+0 0E+0 0E+0 0E+0 0E+0
-
-1.000MoO4-2     = MoO4-2
-     log_k     0.000     
-     delta_h   0.000     #kJ/mol        
-     # Enthalpy of formation:           -997        #kJ/mol        #74OHA
-     -analytic 0E+0 0E+0 0E+0 0E+0 0E+0
-
-1.000NO3-     = NO3-
-     log_k     0.000     #92GRE/FUG
-     delta_h   0.000     #kJ/mol        
-     # Enthalpy of formation:           -206.85        #kJ/mol        #92GRE/FUG
-     -analytic 0E+0 0E+0 0E+0 0E+0 0E+0
-
-1.000Na+     = Na+
-     log_k     0.000     
-     delta_h   0.000     #kJ/mol        
-     # Enthalpy of formation:           -240.34        #kJ/mol        #92GRE/FUG (89COX/WAG)
-     -analytic 0E+0 0E+0 0E+0 0E+0 0E+0
-
-1.000Nb(OH)6-     = Nb(OH)6-
-     log_k     0.000     
-     delta_h   0.000     #kJ/mol        
-     # Enthalpy of formation:           -1925.665        #kJ/mol        
-     -analytic 0E+0 0E+0 0E+0 0E+0 0E+0
-
-1.000Ni+2     = Ni+2
-     log_k     0.000     
-     delta_h   0.000     #kJ/mol        
-     # Enthalpy of formation:           -55.012        #kJ/mol        #05GAM/BUG
-     -analytic 0E+0 0E+0 0E+0 0E+0 0E+0
-
-1.000NpO2+2     = NpO2+2
-     log_k     0.000     
-     delta_h   0.000     #kJ/mol        
-     # Enthalpy of formation:           -860.733        #kJ/mol        #01LEM/FUG
-     -analytic 0E+0 0E+0 0E+0 0E+0 0E+0
-
-1.000Nta-3     = Nta-3
-     log_k     0.000     
-     delta_h   0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 0E+0 0E+0 0E+0 0E+0 0E+0
-
-1.000Ox-2     = Ox-2
-     log_k     0.000     
-     delta_h   0.000     #kJ/mol        
-     # Enthalpy of formation:           -830.66        #kJ/mol        
-     -analytic 0E+0 0E+0 0E+0 0E+0 0E+0
-
-1.000Pa+4     = Pa+4
-     log_k     0.000     
-     delta_h   0.000     #kJ/mol        
-     # Enthalpy of formation:           -620        #kJ/mol        #85BAR/PAR
-     -analytic 0E+0 0E+0 0E+0 0E+0 0E+0
-
-1.000Pb+2     = Pb+2
-     log_k     0.000     
-     delta_h   0.000     #kJ/mol        
-     # Enthalpy of formation:           0.92        #kJ/mol        #89COX/WAG
-     -analytic 0E+0 0E+0 0E+0 0E+0 0E+0
-
-1.000Pd+2     = Pd+2
-     log_k     0.000     
-     delta_h   0.000     #kJ/mol        
-     # Enthalpy of formation:           189.883        #kJ/mol        
-     -analytic 0E+0 0E+0 0E+0 0E+0 0E+0
-
-1.000Phthalat-2     = Phthalat-2
-     log_k     0.000     
-     delta_h   0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 0E+0 0E+0 0E+0 0E+0 0E+0
-
-1.000PuO2+2     = PuO2+2
-     log_k     0.000     
-     delta_h   0.000     #kJ/mol        
-     # Enthalpy of formation:           -822.036        #kJ/mol        #01LEM/FUG
-     -analytic 0E+0 0E+0 0E+0 0E+0 0E+0
-
-1.000Pyrophos-4     = Pyrophos-4
-     log_k     0.000     
-     delta_h   0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 0E+0 0E+0 0E+0 0E+0 0E+0
-
-1.000Ra+2     = Ra+2
-     log_k     0.000     
-     delta_h   0.000     #kJ/mol        
-     # Enthalpy of formation:           -528.025        #kJ/mol        
-     -analytic 0E+0 0E+0 0E+0 0E+0 0E+0
-
-1.000Rb+     = Rb+
-     log_k     0.000     
-     delta_h   0.000     #kJ/mol        
-     # Enthalpy of formation:           -251.12        #kJ/mol        #92GRE/FUG
-     -analytic 0E+0 0E+0 0E+0 0E+0 0E+0
-
-1.000SO4-2     = SO4-2
-     log_k     0.000     
-     delta_h   0.000     #kJ/mol        
-     # Enthalpy of formation:           -909.34        #kJ/mol        #89COX/WAG
-     -analytic 0E+0 0E+0 0E+0 0E+0 0E+0
-
-1.000Sb(OH)3     = Sb(OH)3
-     log_k     0.000     
-     delta_h   0.000     #kJ/mol        
-     # Enthalpy of formation:           -733.892        #kJ/mol        
-     -analytic 0E+0 0E+0 0E+0 0E+0 0E+0
-
-1.000Scn-     = Scn-
-     log_k     0.000     #92GRE/FUG
-     delta_h   0.000     #kJ/mol        
-     # Enthalpy of formation:           76.4        #kJ/mol        #92GRE/FUG
-     -analytic 0E+0 0E+0 0E+0 0E+0 0E+0
-
-1.000SeO4-2     = SeO4-2
-     log_k     0.000     
-     delta_h   0.000     #kJ/mol        
-     # Enthalpy of formation:           -603.5        #kJ/mol        #05OLI/NOL
-     -analytic 0E+0 0E+0 0E+0 0E+0 0E+0
-
-1.000Sm+3     = Sm+3
-     log_k     0.000     
-     delta_h   0.000     #kJ/mol        
-     # Enthalpy of formation:           -691.199        #kJ/mol        
-     -analytic 0E+0 0E+0 0E+0 0E+0 0E+0
-
-1.000Sn+2     = Sn+2
-     log_k     0.000     
-     delta_h   0.000     #kJ/mol        
-     # Enthalpy of formation:           -9.617        #kJ/mol        #12GAM/GAJ
-     -analytic 0E+0 0E+0 0E+0 0E+0 0E+0
-
-1.000Sr+2     = Sr+2
-     log_k     0.000     
-     delta_h   0.000     #kJ/mol        
-     # Enthalpy of formation:           -550.9        #kJ/mol        #84BUS/PLUS
-     -analytic 0E+0 0E+0 0E+0 0E+0 0E+0
-
-1.000Suberate-2     = Suberate-2
-     log_k     0.000     
-     delta_h   0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 0E+0 0E+0 0E+0 0E+0 0E+0
-
-1.000Succinat-2     = Succinat-2
-     log_k     0.000     
-     delta_h   0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 0E+0 0E+0 0E+0 0E+0 0E+0
-
-1.000TcO(OH)2     = TcO(OH)2
-     log_k     0.000     
-     delta_h   0.000     #kJ/mol        
-     # Enthalpy of formation:           -749.32        #kJ/mol        
-     -analytic 0E+0 0E+0 0E+0 0E+0 0E+0
-
-1.000Th+4     = Th+4
-     log_k     0.000     
-     delta_h   0.000     #kJ/mol        
-     # Enthalpy of formation:           -768.7        #kJ/mol        #09RAN/FUG
-     -analytic 0E+0 0E+0 0E+0 0E+0 0E+0
-
-1.000UO2+2     = UO2+2
-     log_k     0.000     
-     delta_h   0.000     #kJ/mol        
-     # Enthalpy of formation:           -1019        #kJ/mol        #92GRE/FUG
-     -analytic 0E+0 0E+0 0E+0 0E+0 0E+0
-
-1.000Zn+2     = Zn+2
-     log_k     0.000     #92GRE/FUG
-     delta_h   0.000     #kJ/mol        
-     # Enthalpy of formation:           -153.39        #kJ/mol        #92GRE/FUG
-     -analytic 0E+0 0E+0 0E+0 0E+0 0E+0
-
-1.000Zr+4     = Zr+4
-     log_k     0.000     
-     delta_h   0.000     #kJ/mol        
-     # Enthalpy of formation:           -608.5        #kJ/mol        #05BRO/CUR
-     -analytic 0E+0 0E+0 0E+0 0E+0 0E+0
-
-
-1.000Am+3     + 0.500H2O     - 1.000H+     - 0.250O2     = Am+2
-     log_k   -60.375     #95SIL/BID
-     delta_h  401.958    #kJ/mol        
-     # Enthalpy of formation:           -354.624        #kJ/mol        
-     -analytic 1.00448E+1 0E+0 -2.09957E+4 0E+0 0E+0
-
-1.000Am+3     - 0.500H2O     + 1.000H+     + 0.250O2     = Am+4
-     log_k   -22.715     
-     delta_h  70.819     #kJ/mol        
-     # Enthalpy of formation:           -406        #kJ/mol        #95SIL/BID
-     -analytic -1.03081E+1 0E+0 -3.6991E+3 0E+0 0E+0
-
-- 2.000H+     + 1.000Am+3     + 1.000H2O     + 0.500O2     = AmO2+
-     log_k   -15.380     
-     delta_h  104.337    #kJ/mol        #95SIL/BID
-     # Enthalpy of formation:           -804.26        #kJ/mol        
-     -analytic 2.89903E+0 0E+0 -5.44989E+3 0E+0 0E+0
-
-- 1.000H+     + 1.000Am+3     + 0.500H2O     + 0.750O2     = AmO2+2
-     log_k   -20.865     
-     delta_h  117.956    #kJ/mol        #95SIL/BID
-     # Enthalpy of formation:           -650.76        #kJ/mol        
-     -analytic -2.00114E-1 0E+0 -6.16124E+3 0E+0 0E+0
-
-2.000H+     + 1.000CO3-2     + 1.000H2O     - 2.000O2     = CH4
-     log_k  -133.770     
-     delta_h  848.886    #kJ/mol        
-     # Enthalpy of formation:           -87.906        #kJ/mol        #01SCH/SHO
-     -analytic 1.49482E+1 0E+0 -4.43403E+4 0E+0 0E+0
-
-4.000H+     + 1.000CrO4-2     - 2.000H2O     - 1.000O2     = Cr+2
-     log_k   -18.760     #04CHI
-     delta_h  137.587    #kJ/mol        
-     # Enthalpy of formation:           -157.62        #kJ/mol        
-     -analytic 5.34417E+0 0E+0 -7.18666E+3 0E+0 0E+0
-
-5.000H+     + 1.000CrO4-2     - 2.500H2O     - 0.750O2     = Cr+3
-     log_k     9.135     
-     delta_h  -85.176    #kJ/mol        
-     # Enthalpy of formation:           -240.5        #kJ/mol        #04CHI
-     -analytic -5.78709E+0 0E+0 4.44902E+3 0E+0 0E+0
-
-1.000Cu+2     + 0.500H2O     - 1.000H+     - 0.250O2     = Cu+
-     log_k   -18.855     
-     delta_h  146.652    #kJ/mol        
-     # Enthalpy of formation:           71.67        #kJ/mol        #82WAG/EVA
-     -analytic 6.8372E+0 0E+0 -7.66013E+3 0E+0 0E+0
-
-1.000Eu+3     + 0.500H2O     - 1.000H+     - 0.250O2     = Eu+2
-     log_k   -27.465     
-     delta_h  217.611    #kJ/mol        
-     # Enthalpy of formation:           -527.602        #kJ/mol        #92JOH/OEL
-     -analytic 1.06587E+1 0E+0 -1.13666E+4 0E+0 0E+0
-
-1.000Fe+2     - 0.500H2O     + 1.000H+     + 0.250O2     = Fe+3
-     log_k     8.485     
-     delta_h  -98.882    #kJ/mol        
-     # Enthalpy of formation:           -49        #kJ/mol        #98CHI
-     -analytic -8.83827E+0 0E+0 5.16493E+3 0E+0 0E+0
-
-1.000H2O     - 0.500O2     = H2
-     log_k   -46.070     
-     delta_h  275.563    #kJ/mol        
-     # Enthalpy of formation:           -4.2        #kJ/mol        #82WAG/EVA
-     -analytic 2.20649E+0 0E+0 -1.43936E+4 0E+0 0E+0
-
-3.000H+     + 1.000AsO4-3     - 0.500O2     = H3(AsO3)
-     log_k    -2.960     
-     delta_h  139.873    #kJ/mol        
-     # Enthalpy of formation:           -742.2        #kJ/mol        #09RAN/FUG
-     -analytic 2.15447E+1 0E+0 -7.30606E+3 0E+0 0E+0
-
-1.000H+     + 1.000SO4-2     - 2.000O2     = HS-
-     log_k  -138.270     
-     delta_h  868.772    #kJ/mol        
-     # Enthalpy of formation:           -16.3        #kJ/mol        #89COX/WAG
-     -analytic 1.39321E+1 0E+0 -4.53791E+4 0E+0 0E+0
-
-1.000H+     + 1.000SeO4-2     - 2.000O2     = HSe-
-     log_k   -90.390     
-     delta_h  593.532    #kJ/mol        
-     # Enthalpy of formation:           14.3        #kJ/mol        #05OLI/NOL
-     -analytic 1.35922E+1 0E+0 -3.10023E+4 0E+0 0E+0
-
-2.000Hg+2     + 1.000H2O     - 2.000H+     - 0.500O2     = Hg2+2
-     log_k   -12.200     
-     delta_h  106.213    #kJ/mol        
-     # Enthalpy of formation:           166.87        #kJ/mol        #01LEM/FUG
-     -analytic 6.40769E+0 0E+0 -5.54788E+3 0E+0 0E+0
-
-1.000I-     + 1.500O2     = IO3-
-     log_k    17.410     #92GRE/FUG
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:           -219.7        #kJ/mol        #92GRE/FUG
-     -analytic 1.741E+1 0E+0 0E+0 0E+0 0E+0
-
-1.000H+     + 1.000NO3-     + 1.000H2O     - 2.000O2     = NH3
-     log_k   -61.960     #95SIL/BID
-     delta_h  387.242    #kJ/mol        
-     # Enthalpy of formation:           -81.17        #kJ/mol        #95SIL/BID
-     -analytic 5.88179E+0 0E+0 -2.0227E+4 0E+0 0E+0
-
-1.000Np+4     + 0.500H2O     - 1.000H+     - 0.250O2     = Np+3
-     log_k   -17.795     
-     delta_h  168.720    #kJ/mol        
-     # Enthalpy of formation:           -527.184        #kJ/mol        #01LEM/FUG
-     -analytic 1.17633E+1 0E+0 -8.81282E+3 0E+0 0E+0
-
-1.000NpO2+     + 3.000H+     - 1.500H2O     - 0.250O2     = Np+4
-     log_k   -11.285     
-     delta_h  -9.620     #kJ/mol        
-     # Enthalpy of formation:           -556.022        #kJ/mol        #01LEM/FUG
-     -analytic -1.29703E+1 0E+0 5.02461E+2 0E+0 0E+0
-
-1.000NpO2+2     + 0.500H2O     - 1.000H+     - 0.250O2     = NpO2+
-     log_k    -1.905     
-     delta_h  22.434     #kJ/mol        
-     # Enthalpy of formation:           -978.181        #kJ/mol        #01LEM/FUG
-     -analytic 2.02517E+0 0E+0 -1.17178E+3 0E+0 0E+0
-
-- 4.000H+     - 4.000e-     + 2.000H2O     = O2
-     log_k   -85.980     #89COX/WAG
-     delta_h  559.526    #kJ/mol        
-     # Enthalpy of formation:           -12.134        #kJ/mol        #01SCH/SHO
-     -analytic 1.20446E+1 0E+0 -2.9226E+4 0E+0 0E+0
-
-- 3.000H+     + 1.000Pa+4     + 1.500H2O     + 0.250O2     = PaO2+
-     log_k    25.715     #85BAR/PAR, 76BAE/MES
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 2.5715E+1 0E+0 0E+0 0E+0 0E+0
-
-1.000Pu+4     + 0.500H2O     - 1.000H+     - 0.250O2     = Pu+3
-     log_k    -3.805     
-     delta_h  87.987     #kJ/mol        
-     # Enthalpy of formation:           -591.79        #kJ/mol        #01LEM/FUG
-     -analytic 1.16096E+1 0E+0 -4.59585E+3 0E+0 0E+0
-
-1.000PuO2+     + 3.000H+     - 1.500H2O     - 0.250O2     = Pu+4
-     log_k    -4.045     
-     delta_h  -61.547    #kJ/mol        
-     # Enthalpy of formation:           -539.895        #kJ/mol        #01LEM/FUG
-     -analytic -1.48275E+1 0E+0 3.21479E+3 0E+0 0E+0
-
-1.000PuO2+2     + 0.500H2O     - 1.000H+     - 0.250O2     = PuO2+
-     log_k    -5.675     
-     delta_h  51.791     #kJ/mol        #01LEM/FUG
-     # Enthalpy of formation:           -910.127        #kJ/mol        
-     -analytic 3.39829E+0 0E+0 -2.7052E+3 0E+0 0E+0
-
-2.000H+     + 2.000SO4-2     - 1.000H2O     - 2.000O2     = S2O3-2
-     log_k  -133.400     
-     delta_h  856.296    #kJ/mol        
-     # Enthalpy of formation:           -652.286        #kJ/mol        #04CHI
-     -analytic 1.66164E+1 0E+0 -4.47274E+4 0E+0 0E+0
-
-2.000H+     + 2.000SO4-2     - 1.000H2O     - 1.500O2     = S2O4-2
-     log_k  -118.270     
-     delta_h  761.149    #kJ/mol        
-     # Enthalpy of formation:           -735.5        #kJ/mol        #82WAG/EVA
-     -analytic 1.50774E+1 0E+0 -3.97575E+4 0E+0 0E+0
-
-1.000SO4-2     - 0.500O2     = SO3-2
-     log_k   -46.610     
-     delta_h  272.213    #kJ/mol        
-     # Enthalpy of formation:           -631.06        #kJ/mol        #85GOL/PAR
-     -analytic 1.0796E+0 0E+0 -1.42187E+4 0E+0 0E+0
-
-1.000Sb(OH)3     + 1.000H2O     + 0.500O2     = Sb(OH)5
-     log_k    21.250     #99LOT/OCH recalculated
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 2.125E+1 0E+0 0E+0 0E+0 0E+0
-
-1.000SeO4-2     - 0.500O2     = SeO3-2
-     log_k   -14.950     #05OLI/NOL
-     delta_h  90.273     #kJ/mol        
-     # Enthalpy of formation:           -507.16        #kJ/mol        #05OLI/NOL
-     -analytic 8.65128E-1 0E+0 -4.71528E+3 0E+0 0E+0
-
-1.000Sn+2     - 1.000H2O     + 2.000H+     + 0.500O2     = Sn+4
-     log_k    30.010     #12GAM/GAJ; E°=0.384V  for Sn2+/Sn4+ reaction ( I=0)
-     delta_h -301.645    #kJ/mol        
-     # Enthalpy of formation:           -31.499        #kJ/mol        
-     -analytic -2.28359E+1 0E+0 1.5756E+4 0E+0 0E+0
-
-1.000TcO(OH)2     - 1.000H+     - 0.500H2O     + 0.750O2     = TcO4-
-     log_k    35.055     
-     delta_h -113.895    #kJ/mol        
-     # Enthalpy of formation:           -729.4        #kJ/mol        #99RAR/RAN
-     -analytic 1.51016E+1 0E+0 5.94912E+3 0E+0 0E+0
-
-1.000TcO4-     + 0.500H2O     - 1.000H+     - 0.250O2     = TcO4-2
-     log_k   -32.295     #99RAR/RAN
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic -3.2295E+1 0E+0 0E+0 0E+0 0E+0
-
-1.000U+4     + 0.500H2O     - 1.000H+     - 0.250O2     = U+3
-     log_k   -30.845     #92GRE/FUG
-     delta_h  241.982    #kJ/mol        #92GRE/FUG
-     # Enthalpy of formation:           -489.1        #kJ/mol        
-     -analytic 1.15483E+1 0E+0 -1.26396E+4 0E+0 0E+0
-
-1.000UO2+2     + 2.000H+     - 1.000H2O     - 0.500O2     = U+4
-     log_k   -33.950     #92GRE/FUG
-     delta_h  135.903    #kJ/mol        
-     # Enthalpy of formation:           -591.2        #kJ/mol        #92GRE/FUG
-     -analytic -1.01409E+1 0E+0 -7.0987E+3 0E+0 0E+0
-
-1.000UO2+2     + 0.500H2O     - 1.000H+     - 0.250O2     = UO2+
-     log_k   -20.015     
-     delta_h  133.755    #kJ/mol        
-     # Enthalpy of formation:           -1025.127        #kJ/mol        
-     -analytic 3.41775E+0 0E+0 -6.98647E+3 0E+0 0E+0
-
-
-2.000NpO2+2     - 2.000H+     + 2.000H2O     = (NpO2)2(OH)2+2
-     log_k    -6.270     #01LEM/FUG
-     delta_h  44.996     #kJ/mol        
-     # Enthalpy of formation:           -2248.13        #kJ/mol        
-     -analytic 1.61295E+0 0E+0 -2.3503E+3 0E+0 0E+0
-
-2.000NpO2+2     - 3.000H+     + 1.000CO3-2     + 3.000H2O     = (NpO2)2CO3(OH)3-
-     log_k    -2.870     #01LEM/FUG
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic -2.87E+0 0E+0 0E+0 0E+0 0E+0
-
-3.000NpO2+2     + 6.000CO3-2     = (NpO2)3(CO3)6-6
-     log_k    49.840     #01LEM/FUG
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 4.984E+1 0E+0 0E+0 0E+0 0E+0
-
-3.000NpO2+2     - 5.000H+     + 5.000H2O     = (NpO2)3(OH)5+
-     log_k   -17.120     #01LEM/FUG
-     delta_h  110.667    #kJ/mol        
-     # Enthalpy of formation:           -3900.682        #kJ/mol        
-     -analytic 2.268E+0 0E+0 -5.78053E+3 0E+0 0E+0
-
-2.000PuO2+2     - 2.000H+     + 2.000H2O     = (PuO2)2(OH)2+2
-     log_k    -7.500     #01LEM/FUG
-     delta_h  43.583     #kJ/mol        
-     # Enthalpy of formation:           -2172.149        #kJ/mol        
-     -analytic 1.35403E-1 0E+0 -2.2765E+3 0E+0 0E+0
-
-3.000PuO2+2     + 6.000CO3-2     = (PuO2)3(CO3)6-6
-     log_k    46.020     #01LEM/FUG
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 4.602E+1 0E+0 0E+0 0E+0 0E+0
-
-1.000TcO(OH)2     - 1.000H+     + 1.000H2O     = (TcO)(OH)3-
-     log_k   -10.800     
-     delta_h  39.030     #kJ/mol        #97NGU/LAN
-     # Enthalpy of formation:           -996.12        #kJ/mol        
-     -analytic -3.96225E+0 0E+0 -2.03868E+3 0E+0 0E+0
-
-2.000Th+4     - 2.000H+     + 2.000Edta-4     + 2.000H2O     = (Th(OH)(Edta))2-2
-     log_k    43.700     #95AKR/BOU
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 4.37E+1 0E+0 0E+0 0E+0 0E+0
-
-2.000U+4     - 2.000H+     + 2.000Edta-4     + 2.000H2O     = (U(OH)(Edta))2-2
-     log_k    51.700     #63ERM/KRO
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 5.17E+1 0E+0 0E+0 0E+0 0E+0
-
-11.000UO2+2     - 12.000H+     + 6.000CO3-2     + 12.000H2O     = (UO2)11(CO3)6(OH)12-2
-     log_k    36.430     #92GRE/FUG
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 3.643E+1 0E+0 0E+0 0E+0 0E+0
-
-2.000UO2+2     - 3.000H+     + 1.000CO3-2     + 3.000H2O     = (UO2)2(CO3)(OH)3-
-     log_k    -0.860     #92GRE/FUG
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic -8.6E-1 0E+0 0E+0 0E+0 0E+0
-
-2.000UO2+2     + 2.000Cit-3     = (UO2)2(Cit)2-2
-     log_k    21.300     #05HUM/AND
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 2.13E+1 0E+0 0E+0 0E+0 0E+0
-
-2.000UO2+2     + 1.000Edta-4     = (UO2)2(Edta)
-     log_k    20.600     #05HUM/AND
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 2.06E+1 0E+0 0E+0 0E+0 0E+0
-
-2.000UO2+2     + 1.000NpO2+2     + 6.000CO3-2     = (UO2)2(NpO2)(CO3)6-6
-     log_k    53.590     #01LEM/FUG
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 5.359E+1 0E+0 0E+0 0E+0 0E+0
-
-2.000UO2+2     - 1.000H+     + 1.000H2O     = (UO2)2(OH)+3
-     log_k    -2.700     #92GRE/FUG
-     delta_h  14.354     #kJ/mol        
-     # Enthalpy of formation:           -2309.476        #kJ/mol        
-     -analytic -1.85291E-1 0E+0 -7.49761E+2 0E+0 0E+0
-
-2.000UO2+2     - 2.000H+     + 2.000H2O     = (UO2)2(OH)2+2
-     log_k    -5.620     #92GRE/FUG
-     delta_h  37.595     #kJ/mol        
-     # Enthalpy of formation:           -2572.065        #kJ/mol        
-     -analytic 9.66352E-1 0E+0 -1.96372E+3 0E+0 0E+0
-
-3.000UO2+2     - 3.000H+     + 1.000CO3-2     + 3.000H2O     = (UO2)3(CO3)(OH)3+
-     log_k     0.660     #92GRE/FUG
-     delta_h  81.159     #kJ/mol        
-     # Enthalpy of formation:           -4361.23        #kJ/mol        
-     -analytic 1.48784E+1 0E+0 -4.23922E+3 0E+0 0E+0
-
-3.000UO2+2     + 6.000CO3-2     = (UO2)3(CO3)6-6
-     log_k    54.000     #92GRE/FUG
-     delta_h  -62.700    #kJ/mol        #92GRE/FUG
-     # Enthalpy of formation:           -7171.08        #kJ/mol        
-     -analytic 4.30154E+1 0E+0 3.27504E+3 0E+0 0E+0
-
-3.000UO2+2     - 4.000H+     + 4.000H2O     = (UO2)3(OH)4+2
-     log_k   -11.900     #92GRE/FUG
-     delta_h  84.264     #kJ/mol        
-     # Enthalpy of formation:           -4251.906        #kJ/mol        
-     -analytic 2.8624E+0 0E+0 -4.40141E+3 0E+0 0E+0
-
-3.000UO2+2     - 5.000H+     + 5.000H2O     = (UO2)3(OH)5+
-     log_k   -15.550     #92GRE/FUG
-     delta_h  97.063     #kJ/mol        
-     # Enthalpy of formation:           -4389.086        #kJ/mol        
-     -analytic 1.45468E+0 0E+0 -5.06995E+3 0E+0 0E+0
-
-3.000UO2+2     - 7.000H+     + 7.000H2O     = (UO2)3(OH)7-
-     log_k   -32.200     #92SAN/BRU
-     delta_h  229.868    #kJ/mol        
-     # Enthalpy of formation:           -4827.942        #kJ/mol        
-     -analytic 8.07109E+0 0E+0 -1.20068E+4 0E+0 0E+0
-
-4.000UO2+2     - 7.000H+     + 7.000H2O     = (UO2)4(OH)7+
-     log_k   -21.900     #92GRE/FUG
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic -2.19E+1 0E+0 0E+0 0E+0 0E+0
-
-1.000Ag+     + 2.000CO3-2     = Ag(CO3)2-3
-     log_k     2.160     #97SVE/SHO
-     delta_h  -28.044    #kJ/mol        
-     # Enthalpy of formation:           -1272.714        #kJ/mol        
-     -analytic -2.75309E+0 0E+0 1.46484E+3 0E+0 0E+0
-
-1.000Ag+     + 1.000HS-     = Ag(HS)
-     log_k    14.050     #74NAU/RYZ in 91BAL/NOR
-     delta_h  -78.826    #kJ/mol        
-     # Enthalpy of formation:           10.664        #kJ/mol        
-     -analytic 2.40298E-1 0E+0 4.11736E+3 0E+0 0E+0
-
-1.000Ag+     + 2.000HS-     = Ag(HS)2-
-     log_k    18.450     #74NAU/RYZ in 91BAL/NOR
-     delta_h -105.805    #kJ/mol        
-     # Enthalpy of formation:           -32.615        #kJ/mol        
-     -analytic -8.62131E-2 0E+0 5.52657E+3 0E+0 0E+0
-
-1.000Ag+     - 1.000H+     + 1.000H2O     = Ag(OH)
-     log_k   -12.000     #76BAE/MES
-     delta_h  47.178     #kJ/mol        
-     # Enthalpy of formation:           -132.862        #kJ/mol        
-     -analytic -3.73478E+0 0E+0 -2.46427E+3 0E+0 0E+0
-
-1.000Ag+     - 2.000H+     + 2.000H2O     = Ag(OH)2-
-     log_k   -24.000     #76BAE/MES
-     delta_h  111.634    #kJ/mol        
-     # Enthalpy of formation:           -354.236        #kJ/mol        
-     -analytic -4.44259E+0 0E+0 -5.83104E+3 0E+0 0E+0
-
-1.000Ag+     + 1.000S2O3-2     = Ag(S2O3)-
-     log_k     9.230     #74BEL/MAR in 82HÖG
-     delta_h  -58.994    #kJ/mol        #74BEL/MAR in 82HÖG
-     # Enthalpy of formation:           -601.724        #kJ/mol        
-     -analytic -1.10529E+0 0E+0 3.08147E+3 0E+0 0E+0
-
-1.000Ag+     + 2.000S2O3-2     = Ag(S2O3)2-3
-     log_k    13.640     #72POU/RIG in 82HÖG
-     delta_h  -94.450    #kJ/mol        
-     # Enthalpy of formation:           -1285.7        #kJ/mol        #82WAG/EVA
-     -analytic -2.90691E+0 0E+0 4.93346E+3 0E+0 0E+0
-
-1.000Ag+     + 1.000SO3-2     = Ag(SO3)-
-     log_k     5.210     
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 5.21E+0 0E+0 0E+0 0E+0 0E+0
-
-1.000Ag+     + 1.000SO4-2     = Ag(SO4)-
-     log_k     1.380     
-     delta_h   4.646     #kJ/mol        
-     # Enthalpy of formation:           -798.904        #kJ/mol        
-     -analytic 2.19394E+0 0E+0 -2.42677E+2 0E+0 0E+0
-
-1.000Ag+     + 3.000H+     + 3.000Cn-     + 3.000HSe-     - 3.000H2O     + 1.500O2     = Ag(SeCn)3-2
-     log_k   181.900     
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 1.819E+2 0E+0 0E+0 0E+0 0E+0
-
-1.000Ag+     + 1.000SeO3-2     = Ag(SeO3)-
-     log_k     3.200     #Data from 68MEH and 69MEH/GUB in 05OLI/NOL corrected to I=0 by DH
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 3.2E+0 0E+0 0E+0 0E+0 0E+0
-
-1.000Ag+     + 1.000Br-     = AgBr
-     log_k     4.240     #91BAL/NOR, 68WAG
-     delta_h  -23.129    #kJ/mol        
-     # Enthalpy of formation:           -38.749        #kJ/mol        
-     -analytic 1.87979E-1 0E+0 1.20811E+3 0E+0 0E+0
-
-1.000Ag+     + 2.000Br-     = AgBr2-
-     log_k     7.280     #91BAL/NOR, 68WAG
-     delta_h  -45.296    #kJ/mol        
-     # Enthalpy of formation:           -182.326        #kJ/mol        
-     -analytic -6.55507E-1 0E+0 2.36597E+3 0E+0 0E+0
-
-1.000Ag+     + 3.000Br-     = AgBr3-2
-     log_k     8.710     #91BAL/NOR, 68WAG
-     delta_h  -66.741    #kJ/mol        
-     # Enthalpy of formation:           -325.181        #kJ/mol        
-     -analytic -2.9825E+0 0E+0 3.48612E+3 0E+0 0E+0
-
-1.000Ag+     + 1.000CO3-2     = AgCO3-
-     log_k     2.690     #97SVE/SHO
-     delta_h  -22.832    #kJ/mol        
-     # Enthalpy of formation:           -592.272        #kJ/mol        
-     -analytic -1.30999E+0 0E+0 1.1926E+3 0E+0 0E+0
-
-1.000Ag+     + 1.000Cl-     = AgCl
-     log_k     3.270     #91BAL/NOR
-     delta_h  -17.099    #kJ/mol        
-     # Enthalpy of formation:           -78.389        #kJ/mol        
-     -analytic 2.74388E-1 0E+0 8.93142E+2 0E+0 0E+0
-
-1.000Ag+     + 2.000Cl-     = AgCl2-
-     log_k     5.270     #91BAL/NOR
-     delta_h  -28.752    #kJ/mol        
-     # Enthalpy of formation:           -257.122        #kJ/mol        
-     -analytic 2.32873E-1 0E+0 1.50182E+3 0E+0 0E+0
-
-1.000Ag+     + 3.000Cl-     = AgCl3-2
-     log_k     5.290     #91BAL/NOR
-     delta_h  -29.163    #kJ/mol        
-     # Enthalpy of formation:           -424.613        #kJ/mol        
-     -analytic 1.80869E-1 0E+0 1.52329E+3 0E+0 0E+0
-
-1.000Ag+     + 4.000Cl-     = AgCl4-3
-     log_k     5.510     #91BAL/NOR
-     delta_h  -26.094    #kJ/mol        
-     # Enthalpy of formation:           -588.624        #kJ/mol        
-     -analytic 9.38534E-1 0E+0 1.36298E+3 0E+0 0E+0
-
-1.000Ag+     + 1.000I-     = AgI
-     log_k     6.580     #76SMI/MAR
-     delta_h  -36.962    #kJ/mol        
-     # Enthalpy of formation:           12.048        #kJ/mol        
-     -analytic 1.04545E-1 0E+0 1.93066E+3 0E+0 0E+0
-
-1.000Ag+     + 2.000I-     = AgI2-
-     log_k    11.700     #76SMI/MAR
-     delta_h  -76.578    #kJ/mol        
-     # Enthalpy of formation:           -84.348        #kJ/mol        
-     -analytic -1.71587E+0 0E+0 3.99994E+3 0E+0 0E+0
-
-1.000Ag+     + 3.000I-     = AgI3-2
-     log_k    13.280     
-     delta_h -114.911    #kJ/mol        
-     # Enthalpy of formation:           -179.461        #kJ/mol        
-     -analytic -6.85151E+0 0E+0 6.00221E+3 0E+0 0E+0
-
-1.000Ag+     + 1.000NO3-     = AgNO3
-     log_k    -0.290     #91BAL/NOR, 68WAG
-     delta_h  -0.740     #kJ/mol        
-     # Enthalpy of formation:           -101.8        #kJ/mol        #82WAG/EVA
-     -analytic -4.19642E-1 0E+0 3.86528E+1 0E+0 0E+0
-
-1.000Al+3     + 1.000Cit-3     = Al(Cit)
-     log_k     9.900     #95AKR/BOU
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 9.9E+0 0E+0 0E+0 0E+0 0E+0
-
-1.000Al+3     - 1.000H+     + 2.000Cit-3     + 1.000H2O     = Al(Cit)2(OH)-4
-     log_k    10.190     #95AKR/BOU
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 1.019E+1 0E+0 0E+0 0E+0 0E+0
-
-1.000Al+3     + 2.000Cit-3     = Al(Cit)2-3
-     log_k    14.130     #95AKR/BOU
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 1.413E+1 0E+0 0E+0 0E+0 0E+0
-
-1.000Al+3     + 1.000Edta-4     = Al(Edta)-
-     log_k    19.080     #95AKR/BOU
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 1.908E+1 0E+0 0E+0 0E+0 0E+0
-
-1.000Al+3     + 1.000H+     + 1.000Cit-3     = Al(HCit)+
-     log_k    12.900     #95AKR/BOU
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 1.29E+1 0E+0 0E+0 0E+0 0E+0
-
-1.000Al+3     + 1.000H+     + 1.000Edta-4     = Al(HEdta)
-     log_k    21.820     #95AKR/BOU
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 2.182E+1 0E+0 0E+0 0E+0 0E+0
-
-1.000Al+3     + 1.000H+     + 1.000Nta-3     = Al(HNta)+
-     log_k    15.130     #95AKR/BOU
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 1.513E+1 0E+0 0E+0 0E+0 0E+0
-
-1.000Al+3     + 1.000H+     + 1.000Ox-2     = Al(HOx)+2
-     log_k     7.500     #95AKR/BOU
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 7.5E+0 0E+0 0E+0 0E+0 0E+0
-
-1.000Al+3     + 1.000IO3-     = Al(IO3)+2
-     log_k     2.460     #estimation NEA87     08/2/95
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 2.46E+0 0E+0 0E+0 0E+0 0E+0
-
-1.000Al+3     + 2.000IO3-     = Al(IO3)2+
-     log_k     4.300     #estimation NEA87     08/2/95
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 4.3E+0 0E+0 0E+0 0E+0 0E+0
-
-1.000Al+3     + 1.000Nta-3     = Al(Nta)
-     log_k    13.230     #95AKR/BOU
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 1.323E+1 0E+0 0E+0 0E+0 0E+0
-
-1.000Al+3     - 2.000H+     + 1.000Nta-3     + 2.000H2O     = Al(Nta)(OH)2-2
-     log_k    -0.300     #95AKR/BOU
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic -3E-1 0E+0 0E+0 0E+0 0E+0
-
-1.000Al+3     + 2.000Nta-3     = Al(Nta)2-3
-     log_k    20.800     #95AKR/BOU
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 2.08E+1 0E+0 0E+0 0E+0 0E+0
-
-1.000Al+3     - 1.000H+     + 1.000Cit-3     + 1.000H2O     = Al(OH)(Cit)-
-     log_k     8.100     #95AKR/BOU
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 8.1E+0 0E+0 0E+0 0E+0 0E+0
-
-1.000Al+3     - 1.000H+     + 1.000Edta-4     + 1.000H2O     = Al(OH)(Edta)-2
-     log_k    13.000     #95AKR/BOU
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 1.3E+1 0E+0 0E+0 0E+0 0E+0
-
-1.000Al+3     - 1.000H+     + 1.000Nta-3     + 1.000H2O     = Al(OH)(Nta)-
-     log_k     6.790     #95AKR/BOU
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 6.79E+0 0E+0 0E+0 0E+0 0E+0
-
-1.000Al+3     - 1.000H+     + 1.000H2O     = Al(OH)+2
-     log_k    -4.950     #95POK/HEL
-     delta_h  49.760     #kJ/mol        
-     # Enthalpy of formation:           -774.47        #kJ/mol        
-     -analytic 3.76756E+0 0E+0 -2.59914E+3 0E+0 0E+0
-
-1.000Al+3     - 2.000H+     + 1.000Edta-4     + 2.000H2O     = Al(OH)2(Edta)-3
-     log_k     2.300     #95AKR/BOU
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 2.3E+0 0E+0 0E+0 0E+0 0E+0
-
-1.000Al+3     - 2.000H+     + 2.000H2O     = Al(OH)2+
-     log_k   -10.580     
-     delta_h  98.264     #kJ/mol        
-     # Enthalpy of formation:           -1011.796        #kJ/mol        #95POK/HEL
-     -analytic 6.63509E+0 0E+0 -5.13268E+3 0E+0 0E+0
-
-1.000Al+3     - 2.000H+     + 1.000F-     + 2.000H2O     = Al(OH)2F
-     log_k    -4.210     
-     delta_h  118.636    #kJ/mol        
-     # Enthalpy of formation:           -1326.774        #kJ/mol        #01TAG/SCH
-     -analytic 1.65741E+1 0E+0 -6.19678E+3 0E+0 0E+0
-
-1.000Al+3     - 2.000H+     + 2.000F-     + 2.000H2O     = Al(OH)2F2-
-     log_k    -1.990     
-     delta_h  134.839    #kJ/mol        
-     # Enthalpy of formation:           -1645.921        #kJ/mol        #01TAG/SCH
-     -analytic 2.16327E+1 0E+0 -7.04312E+3 0E+0 0E+0
-
-1.000Al+3     - 3.000H+     + 3.000H2O     = Al(OH)3
-     log_k   -16.420     
-     delta_h  144.686    #kJ/mol        
-     # Enthalpy of formation:           -1251.204        #kJ/mol        #95POK/HEL
-     -analytic 8.92786E+0 0E+0 -7.55747E+3 0E+0 0E+0
-
-1.000Al+3     - 4.000H+     + 4.000H2O     = Al(OH)4-
-     log_k   -22.870     
-     delta_h  180.881    #kJ/mol        
-     # Enthalpy of formation:           -1500.839        #kJ/mol        #95POK/HEL
-     -analytic 8.81894E+0 0E+0 -9.44806E+3 0E+0 0E+0
-
-1.000Al+3     + 1.000Ox-2     = Al(Ox)+
-     log_k     9.400     #95AKR/BOU
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 9.4E+0 0E+0 0E+0 0E+0 0E+0
-
-1.000Al+3     + 2.000Ox-2     = Al(Ox)2-
-     log_k    15.390     #95AKR/BOU
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 1.539E+1 0E+0 0E+0 0E+0 0E+0
-
-1.000Al+3     + 3.000Ox-2     = Al(Ox)3-3
-     log_k    18.300     #95AKR/BOU
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 1.83E+1 0E+0 0E+0 0E+0 0E+0
-
-1.000Al+3     + 1.000SO4-2     = Al(SO4)+
-     log_k     3.170     #01TAG/SCH
-     delta_h  18.870     #kJ/mol        
-     # Enthalpy of formation:           -1428.87        #kJ/mol        
-     -analytic 6.47588E+0 0E+0 -9.85647E+2 0E+0 0E+0
-
-2.000Al+3     - 2.000H+     + 4.000Ox-2     + 2.000H2O     = Al2(Ox)4(OH)2-4
-     log_k    -6.000     #95AKR/BOU
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic -6E+0 0E+0 0E+0 0E+0 0E+0
-
-3.000Al+3     - 4.000H+     + 3.000Cit-3     + 4.000H2O     = Al3(Cit)3(OH)4-4
-     log_k    20.600     #95AKR/BOU
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 2.06E+1 0E+0 0E+0 0E+0 0E+0
-
-3.000Al+3     - 3.000H+     + 3.000Ox-2     + 3.000H2O     = Al3(Ox)3(OH)3
-     log_k    16.000     #95AKR/BOU
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 1.6E+1 0E+0 0E+0 0E+0 0E+0
-
-4.000Al+3     - 4.000H+     + 4.000Ox-2     + 4.000H2O     = Al4(Ox)4(OH)4
-     log_k    21.000     #95AKR/BOU
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 2.1E+1 0E+0 0E+0 0E+0 0E+0
-
-1.000Al+3     + 1.000F-     = AlF+2
-     log_k     6.980     #01TAG/SCH
-     delta_h  -0.346     #kJ/mol        
-     # Enthalpy of formation:           -874.096        #kJ/mol        
-     -analytic 6.91938E+0 0E+0 1.80728E+1 0E+0 0E+0
-
-1.000Al+3     + 2.000F-     = AlF2+
-     log_k    12.500     #01TAG/SCH
-     delta_h   0.420     #kJ/mol        
-     # Enthalpy of formation:           -1208.68        #kJ/mol        
-     -analytic 1.25736E+1 0E+0 -2.19381E+1 0E+0 0E+0
-
-1.000Al+3     + 3.000F-     = AlF3
-     log_k    16.550     #01TAG/SCH
-     delta_h   0.615     #kJ/mol        
-     # Enthalpy of formation:           -1543.835        #kJ/mol        
-     -analytic 1.66577E+1 0E+0 -3.21236E+1 0E+0 0E+0
-
-1.000Al+3     + 4.000F-     = AlF4-
-     log_k    18.930     #01TAG/SCH
-     delta_h   0.823     #kJ/mol        
-     # Enthalpy of formation:           -1878.977        #kJ/mol        
-     -analytic 1.90742E+1 0E+0 -4.29882E+1 0E+0 0E+0
-
-1.000Al+3     - 1.000H+     + 1.000H4(SiO4)     = AlH3SiO4+2
-     log_k    -2.380     #01TAG/SCH
-     delta_h  77.389     #kJ/mol        
-     # Enthalpy of formation:           -1922.205        #kJ/mol        
-     -analytic 1.1178E+1 0E+0 -4.0423E+3 0E+0 0E+0
-
-1.000Al+3     - 1.000H+     + 2.000F-     + 1.000H2O     = AlOHF2
-     log_k     0.210     
-     delta_h  139.337    #kJ/mol        
-     # Enthalpy of formation:           -1355.593        #kJ/mol        #01TAG/SCH
-     -analytic 2.46208E+1 0E+0 -7.27807E+3 0E+0 0E+0
-
-1.000Am+3     + 1.000Acetate-     = Am(Acetate)+2
-     log_k     2.940     #11RIC/GRI
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 2.94E+0 0E+0 0E+0 0E+0 0E+0
-
-1.000Am+3     + 2.000Acetate-     = Am(Acetate)2+
-     log_k     5.070     #69MOS
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 5.07E+0 0E+0 0E+0 0E+0 0E+0
-
-1.000Am+3     + 3.000Acetate-     = Am(Acetate)3
-     log_k     6.540     #69MOS
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 6.54E+0 0E+0 0E+0 0E+0 0E+0
-
-1.000Am+3     + 1.000CO3-2     = Am(CO3)+
-     log_k     7.900     #recalculated from 03GUI/FAN
-     delta_h  158.156    #kJ/mol        
-     # Enthalpy of formation:           -1133.774        #kJ/mol        
-     -analytic 3.56077E+1 0E+0 -8.26105E+3 0E+0 0E+0
-
-1.000Am+3     + 2.000CO3-2     = Am(CO3)2-
-     log_k    12.600     #recalculated from 03GUI/FAN
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 1.26E+1 0E+0 0E+0 0E+0 0E+0
-
-1.000Am+3     + 3.000CO3-2     = Am(CO3)3-3
-     log_k    14.600     #Recalculated from 03GUI/FAN
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 1.46E+1 0E+0 0E+0 0E+0 0E+0
-
-1.000Am+3     + 5.000CO3-2     - 0.500H2O     + 1.000H+     + 0.250O2     = Am(CO3)5-6
-     log_k    16.395     #03GUI/FAN
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 1.6395E+1 0E+0 0E+0 0E+0 0E+0
-
-1.000Am+3     + 1.000Cit-3     = Am(Cit)
-     log_k     8.550     #05HUM/AND
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 8.55E+0 0E+0 0E+0 0E+0 0E+0
-
-1.000Am+3     + 2.000Cit-3     = Am(Cit)2-3
-     log_k    13.900     #05HUM/AND
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 1.39E+1 0E+0 0E+0 0E+0 0E+0
-
-1.000Am+3     + 1.000Edta-4     = Am(Edta)-
-     log_k    19.670     #05HUM/AND
-     delta_h  -10.600    #kJ/mol        
-     # Enthalpy of formation:           -2332.1        #kJ/mol        
-     -analytic 1.7813E+1 0E+0 5.53676E+2 0E+0 0E+0
-
-1.000Am+3     + 1.000H2(PO4)-     = Am(H2PO4)+2
-     log_k     3.000     #95SIL/BID
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 3E+0 0E+0 0E+0 0E+0 0E+0
-
-1.000H+     + 1.000Am+3     + 1.000CO3-2     = Am(HCO3)+2
-     log_k    13.430     #03GUI/FAN
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 1.343E+1 0E+0 0E+0 0E+0 0E+0
-
-1.000H+     + 1.000Am+3     + 1.000Cit-3     = Am(HCit)+
-     log_k    12.860     #05HUM/AND
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 1.286E+1 0E+0 0E+0 0E+0 0E+0
-
-2.000H+     + 1.000Am+3     + 2.000Cit-3     = Am(HCit)2-
-     log_k    23.520     #05HUM/AND
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 2.352E+1 0E+0 0E+0 0E+0 0E+0
-
-1.000H+     + 1.000Am+3     + 1.000Edta-4     = Am(HEdta)
-     log_k    21.840     #05HUM/AND
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 2.184E+1 0E+0 0E+0 0E+0 0E+0
-
-- 1.000H+     + 1.000Am+3     + 1.000H2(PO4)-     = Am(HPO4)+
-     log_k    -1.740     
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic -1.74E+0 0E+0 0E+0 0E+0 0E+0
-
-- 2.000H+     + 1.000Am+3     + 2.000H2(PO4)-     = Am(HPO4)2-
-     log_k    -5.310     
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic -5.31E+0 0E+0 0E+0 0E+0 0E+0
-
-1.000Am+3     + 1.000NO3-     = Am(NO3)+2
-     log_k     1.330     #95SIL/BID
-     delta_h   1.800     #kJ/mol        #09SKE/PAN
-     # Enthalpy of formation:           -821.75        #kJ/mol        
-     -analytic 1.64535E+0 0E+0 -9.40204E+1 0E+0 0E+0
-
-1.000Am+3     + 1.000Nta-3     = Am(Nta)
-     log_k    13.000     #95AKR/BOU
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 1.3E+1 0E+0 0E+0 0E+0 0E+0
-
-1.000Am+3     + 2.000Nta-3     = Am(Nta)2-3
-     log_k    22.000     #95AKR/BOU
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 2.2E+1 0E+0 0E+0 0E+0 0E+0
-
-- 1.000H+     + 1.000Am+3     + 1.000H2O     = Am(OH)+2
-     log_k    -7.200     #03GUI/FAN, 88STA/KIM1, 94RUN/KIM, 83EDE/BUC, 83CAC/CHO, 92WIM/KLE
-     delta_h  78.411     #kJ/mol        
-     # Enthalpy of formation:           -824.119        #kJ/mol        
-     -analytic 6.537E+0 0E+0 -4.09569E+3 0E+0 0E+0
-
-- 2.000H+     + 1.000Am+3     + 2.000H2O     = Am(OH)2+
-     log_k   -15.100     #03GUI/FAN, 88STA/KIM1, 94RUN/KIM, 83EDE/BUC, 83CAC/CHO, 92WIM/KLE
-     delta_h  143.704    #kJ/mol        
-     # Enthalpy of formation:           -1044.656        #kJ/mol        
-     -analytic 1.00758E+1 0E+0 -7.50617E+3 0E+0 0E+0
-
-- 3.000H+     + 1.000Am+3     + 3.000H2O     = Am(OH)3
-     log_k   -26.200     #03GUI/FAN, 88STA/KIM1, 94RUN/KIM, 83EDE/BUC, 83CAC/CHO, 92WIM/KLE
-     delta_h  230.125    #kJ/mol        
-     # Enthalpy of formation:           -1244.065        #kJ/mol        
-     -analytic 1.41161E+1 0E+0 -1.20202E+4 0E+0 0E+0
-
-- 3.000H+     + 1.000Am+3     + 1.000HGlu-     + 3.000H2O     = Am(OH)3(HGlu)-
-     log_k   -19.700     #05TIT/WIE
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic -1.97E+1 0E+0 0E+0 0E+0 0E+0
-
-- 3.000H+     + 1.000Am+3     + 1.000HIsa-     + 3.000H2O     = Am(OH)3(HIsa)-
-     log_k   -21.500     #05TIT/WIE
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic -2.15E+1 0E+0 0E+0 0E+0 0E+0
-
-- 4.000H+     + 1.000Am+3     + 4.000H2O     = Am(OH)4-
-     log_k   -40.700     #07NEC/ALT2
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic -4.07E+1 0E+0 0E+0 0E+0 0E+0
-
-1.000Am+3     + 1.000Ox-2     = Am(Ox)+
-     log_k     6.510     #05HUM/AND
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 6.51E+0 0E+0 0E+0 0E+0 0E+0
-
-1.000Am+3     + 2.000Ox-2     = Am(Ox)2-
-     log_k    10.710     #05HUM/AND
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 1.071E+1 0E+0 0E+0 0E+0 0E+0
-
-1.000Am+3     + 3.000Ox-2     = Am(Ox)3-3
-     log_k    13.000     #05HUM/AND
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 1.3E+1 0E+0 0E+0 0E+0 0E+0
-
-- 4.000H+     + 1.000Am+3     + 2.000H2(PO4)-     = Am(PO4)2-3
-     log_k   -19.430     
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic -1.943E+1 0E+0 0E+0 0E+0 0E+0
-
-1.000Am+3     + 1.000Phthalat-2     = Am(Phthalat)+
-     log_k     4.930     #In analogy with Cm
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 4.93E+0 0E+0 0E+0 0E+0 0E+0
-
-1.000Am+3     + 1.000SO4-2     = Am(SO4)+
-     log_k     3.450     #12GRI/GAR1
-     delta_h  15.493     #kJ/mol        
-     # Enthalpy of formation:           -1510.547        #kJ/mol        
-     -analytic 6.16425E+0 0E+0 -8.09255E+2 0E+0 0E+0
-
-1.000Am+3     + 2.000SO4-2     = Am(SO4)2-
-     log_k     4.570     #12GRI/GAR1
-     delta_h  20.927     #kJ/mol        
-     # Enthalpy of formation:           -2414.453        #kJ/mol        
-     -analytic 8.23625E+0 0E+0 -1.09309E+3 0E+0 0E+0
-
-1.000Am+3     + 1.000Cl-     = AmCl+2
-     log_k     0.240     #97KÖN/FAN
-     delta_h  25.106     #kJ/mol        
-     # Enthalpy of formation:           -758.674        #kJ/mol        
-     -analytic 4.63838E+0 0E+0 -1.31138E+3 0E+0 0E+0
-
-1.000Am+3     + 2.000Cl-     = AmCl2+
-     log_k    -0.740     #97KÖN/FAN
-     delta_h  40.568     #kJ/mol        
-     # Enthalpy of formation:           -910.292        #kJ/mol        
-     -analytic 6.3672E+0 0E+0 -2.11901E+3 0E+0 0E+0
-
-1.000Am+3     + 1.000F-     = AmF+2
-     log_k     3.400     #03GUI/FAN
-     delta_h  27.134     #kJ/mol        
-     # Enthalpy of formation:           -924.916        #kJ/mol        
-     -analytic 8.15367E+0 0E+0 -1.41731E+3 0E+0 0E+0
-
-1.000Am+3     + 2.000F-     = AmF2+
-     log_k     5.800     #95SIL/BID
-     delta_h  22.320     #kJ/mol        
-     # Enthalpy of formation:           -1265.08        #kJ/mol        
-     -analytic 9.71029E+0 0E+0 -1.16585E+3 0E+0 0E+0
-
-1.000Am+3     + 3.000F-     = AmF3
-     log_k    10.820     #69AZI/LYL
-     delta_h  -12.119    #kJ/mol        
-     # Enthalpy of formation:           -1634.869        #kJ/mol        
-     -analytic 8.69685E+0 0E+0 6.33019E+2 0E+0 0E+0
-
-1.000AmO2+     + 1.000CO3-2     = AmO2(CO3)-
-     log_k     5.100     #03GUI/FAN
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 5.1E+0 0E+0 0E+0 0E+0 0E+0
-
-1.000AmO2+     + 2.000CO3-2     = AmO2(CO3)2-3
-     log_k     6.700     #03GUI/FAN
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 6.7E+0 0E+0 0E+0 0E+0 0E+0
-
-1.000AmO2+     + 3.000CO3-2     = AmO2(CO3)3-5
-     log_k     5.100     #03GUI/FAN
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 5.1E+0 0E+0 0E+0 0E+0 0E+0
-
-- 2.000H+     + 1.000AmO2+     + 2.000H2O     = AmO2(OH)2-
-     log_k   -23.600     #03GUI/FAN
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic -2.36E+1 0E+0 0E+0 0E+0 0E+0
-
-- 1.000H+     + 1.000AmO2+     + 1.000H2O     = AmO2OH
-     log_k   -11.300     #03GUI/FAN
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic -1.13E+1 0E+0 0E+0 0E+0 0E+0
-
-- 1.000H+     + 1.000Am+3     + 1.000H4(SiO4)     = AmOSi(OH)3+2
-     log_k    -2.310     #Original data 07THA/SIN, 05PAN/KIM and 97STE/FAN
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic -2.31E+0 0E+0 0E+0 0E+0 0E+0
-
-- 2.000H+     + 1.000Am+3     + 1.000H2(PO4)-     = AmPO4
-     log_k    -7.760     
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic -7.76E+0 0E+0 0E+0 0E+0 0E+0
-
-- 3.000H+     + 1.000H3(AsO3)     = AsO3-3
-     log_k   -38.590     #79IVA/VOR
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic -3.859E+1 0E+0 0E+0 0E+0 0E+0
-
-1.000H+     + 1.000B(OH)4-     - 1.000H2O     = B(OH)3
-     log_k     9.240     
-     delta_h  -13.514    #kJ/mol        
-     # Enthalpy of formation:           -1072.8        #kJ/mol        #01LEM/FUG
-     -analytic 6.87245E+0 0E+0 7.05884E+2 0E+0 0E+0
-
-2.000H+     + 3.000B(OH)4-     - 7.000H2O     = B3O5-
-     log_k    20.900     #97CRO
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 2.09E+1 0E+0 0E+0 0E+0 0E+0
-
-2.000H+     + 4.000B(OH)4-     - 9.000H2O     = B4O7-2
-     log_k    21.900     #97CRO
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 2.19E+1 0E+0 0E+0 0E+0 0E+0
-
-1.000H+     + 1.000F-     + 1.000B(OH)4-     - 1.000H2O     = BF(OH)3-
-     log_k     8.940     #77NOR/JEN
-     delta_h  -39.078    #kJ/mol        #77NOR/JEN
-     # Enthalpy of formation:           -1433.714        #kJ/mol        
-     -analytic 2.09384E+0 0E+0 2.04118E+3 0E+0 0E+0
-
-2.000H+     + 2.000F-     + 1.000B(OH)4-     - 2.000H2O     = BF2(OH)2-
-     log_k    16.970     #77NOR/JEN
-     delta_h  -38.702    #kJ/mol        #77NOR/JEN
-     # Enthalpy of formation:           -1482.858        #kJ/mol        
-     -analytic 1.01897E+1 0E+0 2.02154E+3 0E+0 0E+0
-
-3.000H+     + 3.000F-     + 1.000B(OH)4-     - 3.000H2O     = BF3(OH)-
-     log_k    23.010     #77NOR/JEN
-     delta_h  -38.326    #kJ/mol        #77NOR/JEN
-     # Enthalpy of formation:           -1532.002        #kJ/mol        
-     -analytic 1.62956E+1 0E+0 2.0019E+3 0E+0 0E+0
-
-4.000H+     + 4.000F-     + 1.000B(OH)4-     - 4.000H2O     = BF4-
-     log_k    29.620     #77NOR/JEN
-     delta_h  73.680     #kJ/mol        #77NOR/JEN
-     # Enthalpy of formation:           -1616.876        #kJ/mol        
-     -analytic 4.25282E+1 0E+0 -3.84857E+3 0E+0 0E+0
-
-1.000Ba+2     + 1.000CO3-2     = Ba(CO3)
-     log_k     2.710     #86BUS/PLU
-     delta_h  14.841     #kJ/mol        #86BUS/PLU
-     # Enthalpy of formation:           -1195.189        #kJ/mol        
-     -analytic 5.31003E+0 0E+0 -7.75198E+2 0E+0 0E+0
-
-1.000Ba+2     + 1.000H+     + 1.000CO3-2     = Ba(HCO3)+
-     log_k    11.310     #86BUS/PLU
-     delta_h   8.560     #kJ/mol        #86BUS/PLU
-     # Enthalpy of formation:           -1201.47        #kJ/mol        
-     -analytic 1.28096E+1 0E+0 -4.47119E+2 0E+0 0E+0
-
-1.000Ba+2     + 1.000NO3-     = Ba(NO3)+
-     log_k    -0.310     
-     delta_h   6.819     #kJ/mol        
-     # Enthalpy of formation:           -734.831        #kJ/mol        
-     -analytic 8.84636E-1 0E+0 -3.56181E+2 0E+0 0E+0
-
-1.000Ba+2     - 1.000H+     + 1.000H2O     = Ba(OH)+
-     log_k   -13.470     #76BAE/MES
-     delta_h  87.395     #kJ/mol        
-     # Enthalpy of formation:           -733.235        #kJ/mol        
-     -analytic 1.84092E+0 0E+0 -4.56495E+3 0E+0 0E+0
-
-1.000Ba+2     + 1.000SO4-2     = Ba(SO4)
-     log_k     2.700     #76SMI/MAR
-     delta_h   7.367     #kJ/mol        
-     # Enthalpy of formation:           -1436.773        #kJ/mol        
-     -analytic 3.99064E+0 0E+0 -3.84805E+2 0E+0 0E+0
-
-1.000Ba+2     + 1.000B(OH)4-     = BaB(OH)4+
-     log_k     1.490     #80BAS
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 1.49E+0 0E+0 0E+0 0E+0 0E+0
-
-1.000Ba+2     + 1.000F-     = BaF+
-     log_k     0.400     
-     delta_h   6.697     #kJ/mol        
-     # Enthalpy of formation:           -863.452        #kJ/mol        #97SVE/SHO
-     -analytic 1.57326E+0 0E+0 -3.49808E+2 0E+0 0E+0
-
-2.000H+     + 1.000CO3-2     - 1.000H2O     - 0.500O2     = CO
-     log_k   -31.390     
-     delta_h  262.373    #kJ/mol        
-     # Enthalpy of formation:           -120.96        #kJ/mol        #82WAG/EVA
-     -analytic 1.45757E+1 0E+0 -1.37047E+4 0E+0 0E+0
-
-2.000H+     + 1.000CO3-2     - 1.000H2O     = CO2
-     log_k    16.680     
-     delta_h  -23.860    #kJ/mol        
-     # Enthalpy of formation:           -413.26        #kJ/mol        #89COX/WAG
-     -analytic 1.24999E+1 0E+0 1.24629E+3 0E+0 0E+0
-
-1.000Ca+2     + 1.000Acetate-     = Ca(Acetate)+
-     log_k     1.120     #95DER/DIG
-     delta_h  -19.338    #kJ/mol        
-     # Enthalpy of formation:           -1048.348        #kJ/mol        
-     -analytic -2.26787E+0 0E+0 1.01009E+3 0E+0 0E+0
-
-1.000Ca+2     + 1.000Adipate-2     = Ca(Adipate)
-     log_k     2.190     #04MAR/SMI from 40TOP/DAV
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 2.19E+0 0E+0 0E+0 0E+0 0E+0
-
-1.000Ca+2     - 3.000H+     + 1.000Am+3     + 3.000H2O     = Ca(Am(OH)3)+2
-     log_k   -26.300     #07RAB/ALT
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic -2.63E+1 0E+0 0E+0 0E+0 0E+0
-
-1.000Ca+2     + 1.000AsO4-3     = Ca(AsO4)-
-     log_k     5.770     #10MAR/ACC
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 5.77E+0 0E+0 0E+0 0E+0 0E+0
-
-1.000Ca+2     + 1.000Cit-3     = Ca(Cit)-
-     log_k     4.800     #05HUM/AND
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:           -2062.92        #kJ/mol        
-     -analytic 4.8E+0 0E+0 0E+0 0E+0 0E+0
-
-1.000Ca+2     - 3.000H+     + 1.000Cm+3     + 3.000H2O     = Ca(Cm(OH)3)+2
-     log_k   -26.300     #07RAB/ALT
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic -2.63E+1 0E+0 0E+0 0E+0 0E+0
-
-1.000Ca+2     + 1.000Edta-4     = Ca(Edta)-2
-     log_k    12.690     #05HUM/AND
-     delta_h  -22.200    #kJ/mol        
-     # Enthalpy of formation:           -2270        #kJ/mol        
-     -analytic 8.80073E+0 0E+0 1.15959E+3 0E+0 0E+0
-
-1.000Ca+2     + 1.000Eu+3     - 3.000H+     + 3.000H2O     = Ca(Eu(OH)3)+2
-     log_k   -26.300     #07RAB/ALT
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic -2.63E+1 0E+0 0E+0 0E+0 0E+0
-
-1.000Ca+2     + 2.000H+     + 1.000AsO4-3     = Ca(H2AsO4)+
-     log_k    19.870     #10MAR/ACC
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 1.987E+1 0E+0 0E+0 0E+0 0E+0
-
-1.000Ca+2     + 2.000H+     + 1.000Cit-3     = Ca(H2Cit)+
-     log_k    12.670     #05HUM/AND
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 1.267E+1 0E+0 0E+0 0E+0 0E+0
-
-1.000Ca+2     + 1.000H2(PO4)-     = Ca(H2PO4)+
-     log_k     1.410     #68CHU/MAR
-     delta_h  14.226     #kJ/mol        #68CHU/MAR
-     # Enthalpy of formation:           -1831.374        #kJ/mol        
-     -analytic 3.90228E+0 0E+0 -7.43075E+2 0E+0 0E+0
-
-1.000Ca+2     - 1.000H+     + 1.000H4(SiO4)     = Ca(H3SiO4)+
-     log_k    -8.830     #97SVE/SHO
-     delta_h  31.633     #kJ/mol        
-     # Enthalpy of formation:           -1972.561        #kJ/mol        
-     -analytic -3.28814E+0 0E+0 -1.6523E+3 0E+0 0E+0
-
-1.000Ca+2     + 1.000H+     + 1.000AsO4-3     = Ca(HAsO4)
-     log_k    13.900     #10MAR/ACC
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 1.39E+1 0E+0 0E+0 0E+0 0E+0
-
-1.000Ca+2     + 1.000H+     + 1.000CO3-2     = Ca(HCO3)+
-     log_k    11.430     #96BOU1
-     delta_h  -23.597    #kJ/mol        
-     # Enthalpy of formation:           -1241.827        #kJ/mol        
-     -analytic 7.29599E+0 0E+0 1.23256E+3 0E+0 0E+0
-
-1.000Ca+2     + 1.000H+     + 1.000Cit-3     = Ca(HCit)
-     log_k     9.280     #05HUM/AND
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 9.28E+0 0E+0 0E+0 0E+0 0E+0
-
-1.000Ca+2     + 1.000H+     + 1.000Edta-4     = Ca(HEdta)-
-     log_k    16.230     #05HUM/AND
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 1.623E+1 0E+0 0E+0 0E+0 0E+0
-
-1.000Ca+2     + 1.000HGlu-     = Ca(HGlu)+
-     log_k     1.730     #52SCH/LIN
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 1.73E+0 0E+0 0E+0 0E+0 0E+0
-
-1.000Ca+2     + 1.000HIsa-     = Ca(HIsa)+
-     log_k     1.700     #05HUM/AND
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 1.7E+0 0E+0 0E+0 0E+0 0E+0
-
-1.000Ca+2     + 1.000H+     + 1.000Malonate-2     = Ca(HMalonate)+
-     log_k     6.640     #13GRI/CAM
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 6.64E+0 0E+0 0E+0 0E+0 0E+0
-
-1.000Ca+2     + 1.000H+     + 1.000Nta-3     = Ca(HNta)
-     log_k    13.400     #95AKR/BOU
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 1.34E+1 0E+0 0E+0 0E+0 0E+0
-
-1.000Ca+2     + 2.000H+     + 2.000Nta-3     = Ca(HNta)2-2
-     log_k    23.630     #95AKR/BOU
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 2.363E+1 0E+0 0E+0 0E+0 0E+0
-
-1.000Ca+2     - 1.000H+     + 1.000H2(PO4)-     = Ca(HPO4)
-     log_k    -4.470     #68CHU/MAR
-     delta_h  17.407     #kJ/mol        #68CHU/MAR
-     # Enthalpy of formation:           -1828.193        #kJ/mol        
-     -analytic -1.42043E+0 0E+0 -9.0923E+2 0E+0 0E+0
-
-1.000Ca+2     + 1.000H+     + 1.000Phthalat-2     = Ca(HPhthalat)+
-     log_k     6.420     #85DAN/DER
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 6.42E+0 0E+0 0E+0 0E+0 0E+0
-
-1.000Ca+2     + 1.000H+     + 1.000Pyrophos-4     = Ca(HPyrophos)-
-     log_k    13.800     #88CHA/NEW
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 1.38E+1 0E+0 0E+0 0E+0 0E+0
-
-1.000Ca+2     + 1.000H+     + 1.000Succinat-2     = Ca(HSuccinat)+
-     log_k     6.790     #13GRI/CAM
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 6.79E+0 0E+0 0E+0 0E+0 0E+0
-
-1.000Ca+2     - 3.000H+     + 1.000Ho+3     + 3.000H2O     = Ca(Ho(OH)3)+2
-     log_k   -26.300     #07RAB/ALT
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic -2.63E+1 0E+0 0E+0 0E+0 0E+0
-
-1.000Ca+2     + 1.000IO3-     = Ca(IO3)+
-     log_k     0.400     #estimation NEA87     08/2/95
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 4E-1 0E+0 0E+0 0E+0 0E+0
-
-1.000Ca+2     - 1.000H+     + 1.000HIsa-     = Ca(Isa)
-     log_k   -10.400     #05HUM/AND
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic -1.04E+1 0E+0 0E+0 0E+0 0E+0
-
-1.000Ca+2     + 1.000Malonate-2     = Ca(Malonate)
-     log_k     2.430     #13GRI/CAM
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 2.43E+0 0E+0 0E+0 0E+0 0E+0
-
-1.000Ca+2     + 1.000NH3     = Ca(NH3)+2
-     log_k    -0.100     #88CHA/NEW
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic -1E-1 0E+0 0E+0 0E+0 0E+0
-
-1.000Ca+2     + 2.000NH3     = Ca(NH3)2+2
-     log_k    -0.700     #88CHA/NEW
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic -7E-1 0E+0 0E+0 0E+0 0E+0
-
-1.000Ca+2     + 3.000NH3     = Ca(NH3)3+2
-     log_k    -1.500     #88CHA/NEW
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic -1.5E+0 0E+0 0E+0 0E+0 0E+0
-
-1.000Ca+2     + 4.000NH3     = Ca(NH3)4+2
-     log_k    -2.600     #88CHA/NEW
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic -2.6E+0 0E+0 0E+0 0E+0 0E+0
-
-1.000Ca+2     + 1.000Nta-3     = Ca(Nta)-
-     log_k     7.730     #95AKR/BOU
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 7.73E+0 0E+0 0E+0 0E+0 0E+0
-
-1.000Ca+2     - 1.000H+     + 1.000HGlu-     + 1.000H2O     = Ca(OH)(HGlu)
-     log_k   -10.400     #02TIT/WIE
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic -1.04E+1 0E+0 0E+0 0E+0 0E+0
-
-1.000Ca+2     - 1.000H+     + 1.000H2O     = Ca(OH)+
-     log_k   -12.780     #87GAR/PAR
-     delta_h  77.206     #kJ/mol        
-     # Enthalpy of formation:           -751.624        #kJ/mol        
-     -analytic 7.45891E-1 0E+0 -4.03274E+3 0E+0 0E+0
-
-1.000Ca+2     + 1.000Ox-2     = Ca(Ox)
-     log_k     3.190     #05HUM/AND
-     delta_h   6.807     #kJ/mol        
-     # Enthalpy of formation:           -1366.853        #kJ/mol        
-     -analytic 4.38253E+0 0E+0 -3.55554E+2 0E+0 0E+0
-
-1.000Ca+2     + 2.000Ox-2     = Ca(Ox)2-2
-     log_k     4.020     #05HUM/AND
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 4.02E+0 0E+0 0E+0 0E+0 0E+0
-
-1.000Ca+2     - 2.000H+     + 1.000H2(PO4)-     = Ca(PO4)-
-     log_k   -13.100     #68CHU/MAR
-     delta_h  31.170     #kJ/mol        
-     # Enthalpy of formation:           -1814.43        #kJ/mol        
-     -analytic -7.63926E+0 0E+0 -1.62812E+3 0E+0 0E+0
-
-1.000Ca+2     + 1.000Phthalat-2     = Ca(Phthalat)
-     log_k     2.490     #85DAN/DER
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 2.49E+0 0E+0 0E+0 0E+0 0E+0
-
-1.000Ca+2     + 1.000Pyrophos-4     = Ca(Pyrophos)-2
-     log_k     7.500     #88CHA/NEW
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 7.5E+0 0E+0 0E+0 0E+0 0E+0
-
-1.000Ca+2     + 1.000S2O3-2     = Ca(S2O3)
-     log_k     1.900     #NAGRA, TR 91-18; F.J. PEARSON, U. BERNER, W. HUMMEL; Nagra thermochemical data base, supplemental data 05/92  (provient de Hatches3.0)
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:           -1191.5        #kJ/mol        
-     -analytic 1.9E+0 0E+0 0E+0 0E+0 0E+0
-
-1.000Ca+2     + 1.000SO4-2     = Ca(SO4)
-     log_k     2.310     #53BEL/GEO
-     delta_h   4.292     #kJ/mol        
-     # Enthalpy of formation:           -1448.048        #kJ/mol        
-     -analytic 3.06193E+0 0E+0 -2.24186E+2 0E+0 0E+0
-
-1.000Ca+2     + 1.000SeO4-2     = Ca(SeO4)
-     log_k     2.000     #05OLI/NOL
-     delta_h   1.475     #kJ/mol        
-     # Enthalpy of formation:           -1145.025        #kJ/mol        
-     -analytic 2.25841E+0 0E+0 -7.70445E+1 0E+0 0E+0
-
-1.000Ca+2     + 1.000Sm+3     - 3.000H+     + 3.000H2O     = Ca(Sm(OH)3)+2
-     log_k   -26.300     #07RAB/ALT
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic -2.63E+1 0E+0 0E+0 0E+0 0E+0
-
-1.000Ca+2     + 1.000Succinat-2     = Ca(Succinat)
-     log_k     2.340     #13GRI/CAM
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 2.34E+0 0E+0 0E+0 0E+0 0E+0
-
-2.000Ca+2     - 4.000H+     + 1.000Am+3     + 4.000H2O     = Ca2(Am(OH)4)+3
-     log_k   -37.200     #07RAB/ALT
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic -3.72E+1 0E+0 0E+0 0E+0 0E+0
-
-2.000Ca+2     - 4.000H+     + 1.000Cm+3     + 4.000H2O     = Ca2(Cm(OH)4)+3
-     log_k   -37.200     #07RAB/ALT
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic -3.72E+1 0E+0 0E+0 0E+0 0E+0
-
-2.000Ca+2     + 1.000Eu+3     - 4.000H+     + 4.000H2O     = Ca2(Eu(OH)4)+3
-     log_k   -37.200     #07RAB/ALT
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic -3.72E+1 0E+0 0E+0 0E+0 0E+0
-
-2.000Ca+2     - 4.000H+     + 1.000Ho+3     + 4.000H2O     = Ca2(Ho(OH)4)+3
-     log_k   -37.200     #07RAB/ALT
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic -3.72E+1 0E+0 0E+0 0E+0 0E+0
-
-2.000Ca+2     + 1.000Sm+3     - 4.000H+     + 4.000H2O     = Ca2(Sm(OH)4)+3
-     log_k   -37.200     #07RAB/ALT
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic -3.72E+1 0E+0 0E+0 0E+0 0E+0
-
-2.000Ca+2     + 3.000CO3-2     + 1.000UO2+2     = Ca2UO2(CO3)3
-     log_k    30.700     #06DON/BRO
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 3.07E+1 0E+0 0E+0 0E+0 0E+0
-
-3.000Ca+2     - 6.000H+     + 1.000Am+3     + 6.000H2O     = Ca3(Am(OH)6)+3
-     log_k   -60.700     #07RAB/ALT
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic -6.07E+1 0E+0 0E+0 0E+0 0E+0
-
-3.000Ca+2     - 6.000H+     + 1.000Cm+3     + 6.000H2O     = Ca3(Cm(OH)6)+3
-     log_k   -60.700     #07RAB/ALT
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic -6.07E+1 0E+0 0E+0 0E+0 0E+0
-
-3.000Ca+2     + 1.000Eu+3     - 6.000H+     + 6.000H2O     = Ca3(Eu(OH)6)+3
-     log_k   -60.700     #07RAB/ALT
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic -6.07E+1 0E+0 0E+0 0E+0 0E+0
-
-3.000Ca+2     - 6.000H+     + 1.000Ho+3     + 6.000H2O     = Ca3(Ho(OH)6)+3
-     log_k   -60.700     #07RAB/ALT
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic -6.07E+1 0E+0 0E+0 0E+0 0E+0
-
-3.000Ca+2     + 1.000Sm+3     - 6.000H+     + 6.000H2O     = Ca3(Sm(OH)6)+3
-     log_k   -60.700     #07RAB/ALT
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic -6.07E+1 0E+0 0E+0 0E+0 0E+0
-
-4.000Ca+2     + 1.000Th+4     - 8.000H+     + 8.000H2O     = Ca4Th(OH)8+4
-     log_k   -63.100     #08ALT/NEC
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic -6.31E+1 0E+0 0E+0 0E+0 0E+0
-
-1.000Ca+2     + 1.000B(OH)4-     = CaB(OH)4+
-     log_k     1.800     #97CRO
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 1.8E+0 0E+0 0E+0 0E+0 0E+0
-
-1.000Ca+2     + 1.000CO3-2     = CaCO3
-     log_k     3.220     #96BOU1
-     delta_h  14.830     #kJ/mol        
-     # Enthalpy of formation:           -1203.4        #kJ/mol        #96BOU1
-     -analytic 5.8181E+0 0E+0 -7.74624E+2 0E+0 0E+0
-
-1.000Ca+2     + 1.000CrO4-2     = CaCrO4
-     log_k     2.770     #00PER/PAL
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 2.77E+0 0E+0 0E+0 0E+0 0E+0
-
-1.000Ca+2     + 1.000F-     = CaF+
-     log_k     0.940     #ANDRA, CRP OHEM 95.002, X. BOURBON, janvier1996; Sélection de données thermodynamiques afférentes aux corrections de Température sur les principaux équilibres chimiques en milieu naturel
-     delta_h  17.238     #kJ/mol        
-     # Enthalpy of formation:           -861.112        #kJ/mol        
-     -analytic 3.95996E+0 0E+0 -9.00402E+2 0E+0 0E+0
-
-1.000Ca+2     + 1.000I-     = CaI+
-     log_k     0.140     #estimation NEA87     08/2/95
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 1.4E-1 0E+0 0E+0 0E+0 0E+0
-
-1.000Ca+2     + 2.000I-     = CaI2
-     log_k    -0.020     #estimation NEA87     08/2/95
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic -2E-2 0E+0 0E+0 0E+0 0E+0
-
-1.000Ca+2     + 1.000Th+4     - 4.000H+     + 1.000HGlu-     + 4.000H2O     = CaTh(OH)4(HGlu)+
-     log_k    -9.000     #13COL
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic -9E+0 0E+0 0E+0 0E+0 0E+0
-
-1.000Ca+2     + 1.000Th+4     - 4.000H+     + 1.000HIsa-     + 4.000H2O     = CaTh(OH)4(HIsa)+
-     log_k    -9.000     #13COL
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic -9E+0 0E+0 0E+0 0E+0 0E+0
-
-1.000Ca+2     + 1.000UO2+2     + 3.000CO3-2     = CaUO2(CO3)3-2
-     log_k    27.180     #06DON/BRO
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 2.718E+1 0E+0 0E+0 0E+0 0E+0
-
-1.000Cd+2     + 1.000CO3-2     = Cd(CO3)
-     log_k     4.700     #91RAI/FEL1
-     delta_h   4.299     #kJ/mol        
-     # Enthalpy of formation:           -746.851        #kJ/mol        
-     -analytic 5.45315E+0 0E+0 -2.24552E+2 0E+0 0E+0
-
-1.000Cd+2     + 2.000CO3-2     = Cd(CO3)2-2
-     log_k     6.500     #91RAI/FEL1
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 6.5E+0 0E+0 0E+0 0E+0 0E+0
-
-1.000Cd+2     + 1.000Cn-     = Cd(Cn)+
-     log_k     5.300     
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 5.3E+0 0E+0 0E+0 0E+0 0E+0
-
-1.000Cd+2     + 2.000Cn-     = Cd(Cn)2
-     log_k    10.340     
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 1.034E+1 0E+0 0E+0 0E+0 0E+0
-
-1.000Cd+2     + 3.000Cn-     = Cd(Cn)3-
-     log_k    14.810     
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 1.481E+1 0E+0 0E+0 0E+0 0E+0
-
-1.000Cd+2     + 4.000Cn-     = Cd(Cn)4-2
-     log_k    18.250     
-     delta_h  -98.480    #kJ/mol        
-     # Enthalpy of formation:           428.096        #kJ/mol        
-     -analytic 9.9707E-1 0E+0 5.14396E+3 0E+0 0E+0
-
-1.000Cd+2     + 1.000H2(PO4)-     = Cd(H2PO4)+
-     log_k     1.800     #01AYA/MAD
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 1.8E+0 0E+0 0E+0 0E+0 0E+0
-
-1.000Cd+2     + 1.000H+     + 1.000CO3-2     = Cd(HCO3)+
-     log_k    11.830     #93STI/PAR
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 1.183E+1 0E+0 0E+0 0E+0 0E+0
-
-1.000Cd+2     + 2.000HS-     = Cd(HS)2
-     log_k    14.430     #99WAN/TES
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 1.443E+1 0E+0 0E+0 0E+0 0E+0
-
-1.000Cd+2     + 1.000NH3     = Cd(NH3)+2
-     log_k     2.520     
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 2.52E+0 0E+0 0E+0 0E+0 0E+0
-
-1.000Cd+2     + 2.000NH3     = Cd(NH3)2+2
-     log_k     4.870     
-     delta_h  -27.965    #kJ/mol        
-     # Enthalpy of formation:           -266.225        #kJ/mol        
-     -analytic -2.92505E-2 0E+0 1.46071E+3 0E+0 0E+0
-
-1.000Cd+2     + 3.000NH3     = Cd(NH3)3+2
-     log_k     5.930     
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 5.93E+0 0E+0 0E+0 0E+0 0E+0
-
-1.000Cd+2     + 4.000NH3     = Cd(NH3)4+2
-     log_k     7.300     
-     delta_h  -49.714    #kJ/mol        
-     # Enthalpy of formation:           -450.314        #kJ/mol        
-     -analytic -1.40951E+0 0E+0 2.59674E+3 0E+0 0E+0
-
-1.000Cd+2     + 1.000NO3-     = Cd(NO3)+
-     log_k     0.460     #74FED/ROB in 82HÖG
-     delta_h  -21.757    #kJ/mol        #74NAU/RYZ in 91BAL/NOR
-     # Enthalpy of formation:           -304.527        #kJ/mol        
-     -analytic -3.35166E+0 0E+0 1.13645E+3 0E+0 0E+0
-
-1.000Cd+2     + 2.000NO3-     = Cd(NO3)2
-     log_k     0.170     #97CRO
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 1.7E-1 0E+0 0E+0 0E+0 0E+0
-
-1.000Cd+2     - 1.000H+     + 1.000H2O     = Cd(OH)+
-     log_k   -10.080     #81BAE/MES
-     delta_h  54.810     #kJ/mol        #81BAE/MES
-     # Enthalpy of formation:           -306.94        #kJ/mol        
-     -analytic -4.77714E-1 0E+0 -2.86292E+3 0E+0 0E+0
-
-1.000Cd+2     - 2.000H+     + 2.000H2O     = Cd(OH)2
-     log_k   -20.900     #91RAI/FEL1
-     delta_h  114.900    #kJ/mol        
-     # Enthalpy of formation:           -532.68        #kJ/mol        
-     -analytic -7.70414E-1 0E+0 -6.00164E+3 0E+0 0E+0
-
-1.000Cd+2     - 3.000H+     + 3.000H2O     = Cd(OH)3-
-     log_k   -33.300     #81BAE/MES
-     delta_h  156.416    #kJ/mol        
-     # Enthalpy of formation:           -776.994        #kJ/mol        
-     -analytic -5.89713E+0 0E+0 -8.17016E+3 0E+0 0E+0
-
-1.000Cd+2     - 4.000H+     + 4.000H2O     = Cd(OH)4-2
-     log_k   -47.480     #91RAI/FEL1
-     delta_h  229.571    #kJ/mol        
-     # Enthalpy of formation:           -989.669        #kJ/mol        
-     -analytic -7.26095E+0 0E+0 -1.19913E+4 0E+0 0E+0
-
-1.000Cd+2     + 1.000Pyrophos-4     = Cd(Pyrophos)-2
-     log_k     8.700     #92CLE/DER
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 8.7E+0 0E+0 0E+0 0E+0 0E+0
-
-1.000Cd+2     + 1.000S2O3-2     = Cd(S2O3)
-     log_k     2.460     
-     delta_h   5.405     #kJ/mol        
-     # Enthalpy of formation:           -722.801        #kJ/mol        #74NAU/RYZ
-     -analytic 3.40691E+0 0E+0 -2.82322E+2 0E+0 0E+0
-
-1.000Cd+2     + 1.000SO4-2     = Cd(SO4)
-     log_k     2.370     #97MAR/SMI
-     delta_h   8.700     #kJ/mol        #97MAR/SMI
-     # Enthalpy of formation:           -976.56        #kJ/mol        
-     -analytic 3.89417E+0 0E+0 -4.54432E+2 0E+0 0E+0
-
-1.000Cd+2     + 2.000SO4-2     = Cd(SO4)2-2
-     log_k     3.440     #76SMI/MAR
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 3.44E+0 0E+0 0E+0 0E+0 0E+0
-
-1.000Cd+2     + 1.000H+     + 1.000Cn-     + 1.000HSe-     - 1.000H2O     + 0.500O2     = Cd(SeCn)+
-     log_k    58.260     
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 5.826E+1 0E+0 0E+0 0E+0 0E+0
-
-1.000Cd+2     + 2.000H+     + 2.000Cn-     + 2.000HSe-     - 2.000H2O     + 1.000O2     = Cd(SeCn)2
-     log_k   115.370     
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 1.1537E+2 0E+0 0E+0 0E+0 0E+0
-
-1.000Cd+2     + 3.000H+     + 3.000Cn-     + 3.000HSe-     - 3.000H2O     + 1.500O2     = Cd(SeCn)3-
-     log_k   171.860     
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 1.7186E+2 0E+0 0E+0 0E+0 0E+0
-
-1.000Cd+2     + 4.000H+     + 4.000Cn-     + 4.000HSe-     - 4.000H2O     + 2.000O2     = Cd(SeCn)4-2
-     log_k   228.670     
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 2.2867E+2 0E+0 0E+0 0E+0 0E+0
-
-1.000Cd+2     + 1.000SeO4-2     = Cd(SeO4)
-     log_k     2.270     #05OLI/NOL
-     delta_h   8.300     #kJ/mol        #05OLI/NOL
-     # Enthalpy of formation:           -671.12        #kJ/mol        
-     -analytic 3.7241E+0 0E+0 -4.33539E+2 0E+0 0E+0
-
-4.000Cd+2     - 4.000H+     + 4.000H2O     = Cd4(OH)4+4
-     log_k   -32.070     
-     delta_h  172.135    #kJ/mol        
-     # Enthalpy of formation:           -1274.865        #kJ/mol        #99YUN/GLU
-     -analytic -1.91329E+0 0E+0 -8.99122E+3 0E+0 0E+0
-
-1.000Cd+2     + 1.000Br-     = CdBr+
-     log_k     2.160     
-     delta_h  -7.959     #kJ/mol        
-     # Enthalpy of formation:           -205.289        #kJ/mol        
-     -analytic 7.65645E-1 0E+0 4.15727E+2 0E+0 0E+0
-
-1.000Cd+2     + 2.000Br-     = CdBr2
-     log_k     2.920     
-     delta_h  -15.742    #kJ/mol        
-     # Enthalpy of formation:           -334.482        #kJ/mol        
-     -analytic 1.62124E-1 0E+0 8.22261E+2 0E+0 0E+0
-
-1.000Cd+2     + 3.000Br-     = CdBr3-
-     log_k     3.190     
-     delta_h  -28.845    #kJ/mol        
-     # Enthalpy of formation:           -468.995        #kJ/mol        
-     -analytic -1.86342E+0 0E+0 1.50668E+3 0E+0 0E+0
-
-1.000Cd+2     + 1.000Cl-     = CdCl+
-     log_k     1.970     #76BAE/MES
-     delta_h  -5.520     #kJ/mol        
-     # Enthalpy of formation:           -248.52        #kJ/mol        
-     -analytic 1.00294E+0 0E+0 2.88329E+2 0E+0 0E+0
-
-1.000Cd+2     + 2.000Cl-     = CdCl2
-     log_k     2.590     #76BAE/MES
-     delta_h  -14.068    #kJ/mol        
-     # Enthalpy of formation:           -424.148        #kJ/mol        
-     -analytic 1.25396E-1 0E+0 7.34822E+2 0E+0 0E+0
-
-1.000Cd+2     + 3.000Cl-     = CdCl3-
-     log_k     2.400     #76BAE/MES
-     delta_h  -25.804    #kJ/mol        
-     # Enthalpy of formation:           -602.964        #kJ/mol        
-     -analytic -2.12066E+0 0E+0 1.34783E+3 0E+0 0E+0
-
-1.000Cd+2     + 4.000Cl-     = CdCl4-2
-     log_k     1.470     #76BAE/MES
-     delta_h  -44.765    #kJ/mol        
-     # Enthalpy of formation:           -789.005        #kJ/mol        
-     -analytic -6.37248E+0 0E+0 2.33824E+3 0E+0 0E+0
-
-1.000Cd+2     - 1.000H+     + 1.000H2(PO4)-     = CdHPO4
-     log_k    -2.380     #01AYA/MAD
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic -2.38E+0 0E+0 0E+0 0E+0 0E+0
-
-1.000Cd+2     + 1.000HS-     = CdHS+
-     log_k     7.380     #99WAN/TES
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 7.38E+0 0E+0 0E+0 0E+0 0E+0
-
-1.000Cd+2     + 1.000I-     = CdI+
-     log_k     2.090     
-     delta_h  -8.739     #kJ/mol        
-     # Enthalpy of formation:           -141.439        #kJ/mol        
-     -analytic 5.58995E-1 0E+0 4.56469E+2 0E+0 0E+0
-
-1.000Cd+2     + 2.000I-     = CdI2
-     log_k     3.520     
-     delta_h  -18.988    #kJ/mol        
-     # Enthalpy of formation:           -208.468        #kJ/mol        
-     -analytic 1.9345E-1 0E+0 9.91811E+2 0E+0 0E+0
-
-1.000Cd+2     + 3.000I-     = CdI3-
-     log_k     4.640     
-     delta_h  -38.647    #kJ/mol        
-     # Enthalpy of formation:           -284.907        #kJ/mol        
-     -analytic -2.13065E+0 0E+0 2.01867E+3 0E+0 0E+0
-
-1.000Cd+2     + 4.000I-     = CdI4-2
-     log_k     5.480     
-     delta_h  -75.609    #kJ/mol        
-     # Enthalpy of formation:           -378.649        #kJ/mol        
-     -analytic -7.76611E+0 0E+0 3.94933E+3 0E+0 0E+0
-
-2.000Cl-     - 1.000H2O     + 2.000H+     + 0.500O2     = Cl2
-     log_k    -4.220     
-     delta_h  30.997     #kJ/mol        
-     # Enthalpy of formation:           -23.4        #kJ/mol        #82WAG/EVA
-     -analytic 1.21043E+0 0E+0 -1.61908E+3 0E+0 0E+0
-
-1.000Cl-     + 2.000O2     = ClO4-
-     log_k   -16.130     
-     delta_h  63.248     #kJ/mol        
-     # Enthalpy of formation:           -128.1        #kJ/mol        #89COX/WAG
-     -analytic -5.04944E+0 0E+0 -3.30367E+3 0E+0 0E+0
-
-1.000Cm+3     + 1.000Acetate-     = Cm(Acetate)+2
-     log_k     3.010     #11RIC/GRI
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 3.01E+0 0E+0 0E+0 0E+0 0E+0
-
-1.000Cm+3     + 2.000Acetate-     = Cm(Acetate)2+
-     log_k     4.960     #12GRI/GAR2
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 4.96E+0 0E+0 0E+0 0E+0 0E+0
-
-1.000Cm+3     + 3.000Acetate-     = Cm(Acetate)3
-     log_k     6.300     #69MOS
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 6.3E+0 0E+0 0E+0 0E+0 0E+0
-
-2.000CO3-2     + 1.000Cm+3     = Cm(CO3)2-
-     log_k    12.600     #06DUR/CER
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 1.26E+1 0E+0 0E+0 0E+0 0E+0
-
-3.000CO3-2     + 1.000Cm+3     = Cm(CO3)3-3
-     log_k    14.600     #06DUR/CER
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 1.46E+1 0E+0 0E+0 0E+0 0E+0
-
-1.000H2(PO4)-     + 1.000Cm+3     = Cm(H2PO4)+2
-     log_k     2.400     #estimated by correlation with Ln(III)
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 2.4E+0 0E+0 0E+0 0E+0 0E+0
-
-- 1.000H+     + 1.000H2(PO4)-     + 1.000Cm+3     = Cm(HPO4)+
-     log_k    -1.700     #estimated by correlation with Ln(III)
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic -1.7E+0 0E+0 0E+0 0E+0 0E+0
-
-- 2.000H+     + 2.000H2(PO4)-     + 1.000Cm+3     = Cm(HPO4)2-
-     log_k    -5.210     #estimated by correlation with Ln(III)
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic -5.21E+0 0E+0 0E+0 0E+0 0E+0
-
-- 1.000H+     + 1.000Cm+3     + 1.000H2O     = Cm(OH)+2
-     log_k    -7.200     #03GUI/FAN
-     delta_h  79.365     #kJ/mol        
-     # Enthalpy of formation:           -821.465        #kJ/mol        
-     -analytic 6.70413E+0 0E+0 -4.14552E+3 0E+0 0E+0
-
-- 2.000H+     + 1.000Cm+3     + 2.000H2O     = Cm(OH)2+
-     log_k   -15.100     #03GUI/FAN
-     delta_h  144.956    #kJ/mol        
-     # Enthalpy of formation:           -1041.704        #kJ/mol        
-     -analytic 1.02952E+1 0E+0 -7.57157E+3 0E+0 0E+0
-
-- 3.000H+     + 1.000Cm+3     + 3.000H2O     = Cm(OH)3
-     log_k   -26.200     #03GUI/FAN
-     delta_h  231.675    #kJ/mol        
-     # Enthalpy of formation:           -1240.815        #kJ/mol        
-     -analytic 1.43877E+1 0E+0 -1.21012E+4 0E+0 0E+0
-
-- 4.000H+     + 1.000Cm+3     + 4.000H2O     = Cm(OH)4-
-     log_k   -40.700     #07NEC/ALT2
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic -4.07E+1 0E+0 0E+0 0E+0 0E+0
-
-1.000Ox-2     + 1.000Cm+3     = Cm(Ox)+
-     log_k     6.480     #95AKR/BOU
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 6.48E+0 0E+0 0E+0 0E+0 0E+0
-
-2.000Ox-2     + 1.000Cm+3     = Cm(Ox)2-
-     log_k    10.400     #95AKR/BOU
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 1.04E+1 0E+0 0E+0 0E+0 0E+0
-
-3.000Ox-2     + 1.000Cm+3     = Cm(Ox)3-3
-     log_k    12.840     #95AKR/BOU
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 1.284E+1 0E+0 0E+0 0E+0 0E+0
-
-- 4.000H+     + 2.000H2(PO4)-     + 1.000Cm+3     = Cm(PO4)2-3
-     log_k   -19.230     #estimated by corrlation with Ln(III)
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic -1.923E+1 0E+0 0E+0 0E+0 0E+0
-
-1.000Cm+3     + 1.000Phthalat-2     = Cm(Phthalat)+
-     log_k     4.930     #11GRI/COL3 from 95PAN/KLE
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 4.93E+0 0E+0 0E+0 0E+0 0E+0
-
-2.000SO4-2     + 1.000Cm+3     = Cm(SO4)2-
-     log_k     4.570     #12SKE/PAN, same as Am, revised in the 2012 update.
-     delta_h  20.880     #kJ/mol        
-     # Enthalpy of formation:           -2412.8        #kJ/mol        #estimated by analogy with Ln
-     -analytic 8.22801E+0 0E+0 -1.09064E+3 0E+0 0E+0
-
-1.000CO3-2     + 1.000Cm+3     = CmCO3+
-     log_k     7.900     #06DUR/CER
-     delta_h  153.982    #kJ/mol        
-     # Enthalpy of formation:           -1136.248        #kJ/mol        
-     -analytic 3.48764E+1 0E+0 -8.04303E+3 0E+0 0E+0
-
-1.000Cl-     + 1.000Cm+3     = CmCl+2
-     log_k     0.240     #03GUI/FAN, same as Am
-     delta_h  22.512     #kJ/mol        
-     # Enthalpy of formation:           -759.568        #kJ/mol        
-     -analytic 4.18393E+0 0E+0 -1.17588E+3 0E+0 0E+0
-
-2.000Cl-     + 1.000Cm+3     = CmCl2+
-     log_k    -0.740     #03GUI/FAN, same as Am
-     delta_h  41.165     #kJ/mol        
-     # Enthalpy of formation:           -907.995        #kJ/mol        
-     -analytic 6.47179E+0 0E+0 -2.15019E+3 0E+0 0E+0
-
-1.000F-     + 1.000Cm+3     = CmF+2
-     log_k     3.400     #03GUI/FAN, same as Am
-     delta_h  25.613     #kJ/mol        
-     # Enthalpy of formation:           -924.737        #kJ/mol        
-     -analytic 7.8872E+0 0E+0 -1.33786E+3 0E+0 0E+0
-
-2.000F-     + 1.000Cm+3     = CmF2+
-     log_k     5.800     #03GUI/FAN, same as Am
-     delta_h  20.620     #kJ/mol        
-     # Enthalpy of formation:           -1265.08        #kJ/mol        
-     -analytic 9.41246E+0 0E+0 -1.07706E+3 0E+0 0E+0
-
-3.000F-     + 1.000Cm+3     = CmF3
-     log_k    11.180     #69AZI/LYL
-     delta_h  -15.485    #kJ/mol        
-     # Enthalpy of formation:           -1636.535        #kJ/mol        
-     -analytic 8.46715E+0 0E+0 8.08837E+2 0E+0 0E+0
-
-1.000H+     + 1.000CO3-2     + 1.000Cm+3     = CmHCO3+2
-     log_k    13.430     #03GUI/FAN, same as Am
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 1.343E+1 0E+0 0E+0 0E+0 0E+0
-
-1.000NO3-     + 1.000Cm+3     = CmNO3+2
-     log_k     1.330     #95SIL/BID
-     delta_h   1.800     #kJ/mol        #09SKE/PAN
-     # Enthalpy of formation:           -819.926        #kJ/mol        
-     -analytic 1.64535E+0 0E+0 -9.40204E+1 0E+0 0E+0
-
-- 2.000H+     + 1.000H2(PO4)-     + 1.000Cm+3     = CmPO4
-     log_k    -7.660     #estimated by correlation with Ln(III)
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic -7.66E+0 0E+0 0E+0 0E+0 0E+0
-
-1.000SO4-2     + 1.000Cm+3     = CmSO4+
-     log_k     3.450     #12SKE/PAN, same as Am, revised in the 2012 update.
-     delta_h  15.640     #kJ/mol        
-     # Enthalpy of formation:           -1508.7        #kJ/mol        #estimated by analogy with Ln
-     -analytic 6.19001E+0 0E+0 -8.16933E+2 0E+0 0E+0
-
-- 1.000H+     + 1.000H4(SiO4)     + 1.000Cm+3     = CmSiO(OH)3+2
-     log_k    -2.310     #Original data 07THA/SIN, 05PAN/KIM and 97STE/FAN
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic -2.31E+0 0E+0 0E+0 0E+0 0E+0
-
-1.000Co+2     + 2.000HS-     = Co(HS)2
-     log_k     8.770     #66KHO
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 8.77E+0 0E+0 0E+0 0E+0 0E+0
-
-1.000Co+2     - 1.000H+     + 1.000H2O     = Co(OH)+
-     log_k    -9.230     #98PLY/ZHA1
-     delta_h  45.962     #kJ/mol        
-     # Enthalpy of formation:           -297.468        #kJ/mol        
-     -analytic -1.17782E+0 0E+0 -2.40076E+3 0E+0 0E+0
-
-1.000Co+2     - 2.000H+     + 2.000H2O     = Co(OH)2
-     log_k   -18.600     #98PLY/ZHA1
-     delta_h  105.707    #kJ/mol        
-     # Enthalpy of formation:           -523.553        #kJ/mol        
-     -analytic -8.09557E-2 0E+0 -5.52145E+3 0E+0 0E+0
-
-1.000Co+2     - 3.000H+     + 3.000H2O     = Co(OH)3-
-     log_k   -31.700     #98PLY/ZHA1
-     delta_h  160.297    #kJ/mol        
-     # Enthalpy of formation:           -754.792        #kJ/mol        
-     -analytic -3.61721E+0 0E+0 -8.37288E+3 0E+0 0E+0
-
-1.000Co+2     - 4.000H+     + 4.000H2O     = Co(OH)4-2
-     log_k   -46.420     #98PLY/ZHA1
-     delta_h  214.483    #kJ/mol        
-     # Enthalpy of formation:           -986.436        #kJ/mol        
-     -analytic -8.84425E+0 0E+0 -1.12032E+4 0E+0 0E+0
-
-1.000Co+2     + 1.000H+     + 1.000Cn-     + 1.000HSe-     - 1.000H2O     + 0.500O2     = Co(SeCn)+
-     log_k    57.520     #75SAT/SAH
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 5.752E+1 0E+0 0E+0 0E+0 0E+0
-
-1.000Co+2     + 1.000SeO4-2     = Co(SeO4)
-     log_k     2.700     #05OLI/NOL
-     delta_h  -3.654     #kJ/mol        
-     # Enthalpy of formation:           -664.754        #kJ/mol        
-     -analytic 2.05985E+0 0E+0 1.90861E+2 0E+0 0E+0
-
-2.000Co+2     - 1.000H+     + 1.000H2O     = Co2(OH)+3
-     log_k    -9.830     #98PLY/ZHA1
-     delta_h  30.030     #kJ/mol        
-     # Enthalpy of formation:           -371        #kJ/mol        #98PLY/ZHA1
-     -analytic -4.56898E+0 0E+0 -1.56857E+3 0E+0 0E+0
-
-4.000Co+2     - 4.000H+     + 4.000H2O     = Co4(OH)4+4
-     log_k   -29.880     #98PLY/ZHA1
-     delta_h  149.720    #kJ/mol        
-     # Enthalpy of formation:           -1224        #kJ/mol        #98PLY/ZHA1
-     -analytic -3.65022E+0 0E+0 -7.82041E+3 0E+0 0E+0
-
-1.000Co+2     + 1.000CO3-2     = CoCO3
-     log_k     4.230     #97MAR/SMI
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 4.23E+0 0E+0 0E+0 0E+0 0E+0
-
-1.000Co+2     + 1.000Cl-     = CoCl+
-     log_k     0.570     #81TUR/WHI
-     delta_h  -2.180     #kJ/mol        
-     # Enthalpy of formation:           -226.859        #kJ/mol        
-     -analytic 1.88081E-1 0E+0 1.13869E+2 0E+0 0E+0
-
-1.000Co+2     + 2.000Cl-     = CoCl2
-     log_k     0.020     #06BLA/IGN
-     delta_h   4.074     #kJ/mol        #06BLA/IGN
-     # Enthalpy of formation:           -387.686        #kJ/mol        
-     -analytic 7.33733E-1 0E+0 -2.128E+2 0E+0 0E+0
-
-1.000Co+2     + 3.000Cl-     = CoCl3-
-     log_k    -1.710     #06BLA/IGN
-     delta_h   6.688     #kJ/mol        #06BLA/IGN
-     # Enthalpy of formation:           -552.152        #kJ/mol        
-     -analytic -5.38314E-1 0E+0 -3.49338E+2 0E+0 0E+0
-
-1.000Co+2     + 4.000Cl-     = CoCl4-2
-     log_k    -2.090     #06BLA/IGN
-     delta_h  22.570     #kJ/mol        #06BLA/IGN
-     # Enthalpy of formation:           -703.35        #kJ/mol        
-     -analytic 1.86409E+0 0E+0 -1.17891E+3 0E+0 0E+0
-
-1.000Co+2     + 1.000F-     = CoF+
-     log_k     1.500     #97MAR/SMI
-     delta_h  -0.631     #kJ/mol        
-     # Enthalpy of formation:           -393.581        #kJ/mol        
-     -analytic 1.38945E+0 0E+0 3.29594E+1 0E+0 0E+0
-
-1.000Co+2     + 1.000H+     + 1.000CO3-2     = CoHCO3+
-     log_k    12.220     #97MAR/SMI
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 1.222E+1 0E+0 0E+0 0E+0 0E+0
-
-1.000Co+2     - 1.000H+     + 1.000H2(PO4)-     = CoHPO4
-     log_k    -4.150     #97MAR/SMI
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic -4.15E+0 0E+0 0E+0 0E+0 0E+0
-
-1.000Co+2     + 1.000HS-     = CoHS+
-     log_k     5.670     #66KHO
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 5.67E+0 0E+0 0E+0 0E+0 0E+0
-
-1.000Co+2     + 1.000S2O3-2     = CoS2O3
-     log_k     2.050     #51DEN/MON
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 2.05E+0 0E+0 0E+0 0E+0 0E+0
-
-1.000Co+2     + 1.000SO4-2     = CoSO4
-     log_k     2.300     #97MAR/SMI
-     delta_h   2.092     #kJ/mol        #74NAU/RYZ
-     # Enthalpy of formation:           -964.848        #kJ/mol        
-     -analytic 2.6665E+0 0E+0 -1.09273E+2 0E+0 0E+0
-
-1.000H2(PO4)-     + 1.000Cr+3     = Cr(H2PO4)+2
-     log_k     2.560     #66LAH/ADI
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 2.56E+0 0E+0 0E+0 0E+0 0E+0
-
-- 1.000H+     + 1.000H2(PO4)-     + 1.000Cr+3     = Cr(HPO4)+
-     log_k     2.250     #76ALE/MAS
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 2.25E+0 0E+0 0E+0 0E+0 0E+0
-
-1.000Cr+3     + 2.000CO3-2     + 1.000H2O     - 1.000H+     = Cr(OH)(CO3)2-2
-     log_k     9.730     #07RAI/MOO
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 9.73E+0 0E+0 0E+0 0E+0 0E+0
-
-- 1.000H+     + 1.000Cr+2     + 1.000H2O     = Cr(OH)+
-     log_k    -5.300     #83MIC/DEB, 04CHI
-     delta_h  30.327     #kJ/mol        
-     # Enthalpy of formation:           -413.123        #kJ/mol        
-     -analytic 1.30545E-2 0E+0 -1.58409E+3 0E+0 0E+0
-
-- 1.000H+     + 1.000Cr+3     + 1.000H2O     = Cr(OH)+2
-     log_k    -3.420     #04RAI/MOO
-     delta_h  37.165     #kJ/mol        
-     # Enthalpy of formation:           -489.164        #kJ/mol        
-     -analytic 3.09102E+0 0E+0 -1.94126E+3 0E+0 0E+0
-
-- 2.000H+     + 1.000Cr+3     + 2.000H2O     = Cr(OH)2+
-     log_k    -8.900     #11GRI/COL4
-     delta_h  93.201     #kJ/mol        
-     # Enthalpy of formation:           -718.958        #kJ/mol        
-     -analytic 7.42809E+0 0E+0 -4.86822E+3 0E+0 0E+0
-
-- 3.000H+     + 1.000Cr+3     + 3.000H2O     = Cr(OH)3
-     log_k   -14.340     #04RAI/MOO
-     delta_h  143.689    #kJ/mol        
-     # Enthalpy of formation:           -954.3        #kJ/mol        
-     -analytic 1.08332E+1 0E+0 -7.50539E+3 0E+0 0E+0
-
-- 3.000H+     + 1.000H2(PO4)-     + 1.000Cr+3     + 3.000H2O     = Cr(OH)3(H2PO4)-
-     log_k   -11.560     #04RAI/MOO
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic -1.156E+1 0E+0 0E+0 0E+0 0E+0
-
-2.000H2(PO4)-     + 1.000Cr+3     + 3.000H2O     - 3.000H+     = Cr(OH)3(H2PO4)2-2
-     log_k   -10.860     #04RAI/MOO
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic -1.086E+1 0E+0 0E+0 0E+0 0E+0
-
-- 4.000H+     + 1.000H2(PO4)-     + 1.000Cr+3     + 3.000H2O     = Cr(OH)3(HPO4)-2
-     log_k   -19.580     #04RAI/MOO
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic -1.958E+1 0E+0 0E+0 0E+0 0E+0
-
-- 5.000H+     + 1.000H2(PO4)-     + 1.000Cr+3     + 3.000H2O     = Cr(OH)3(PO4)-3
-     log_k   -30.240     #98ZIE/JON
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic -3.024E+1 0E+0 0E+0 0E+0 0E+0
-
-1.000Cr+3     + 1.000CO3-2     + 4.000H2O     - 4.000H+     = Cr(OH)4(CO3)-3
-     log_k   -25.690     #07RAI/MOO
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic -2.569E+1 0E+0 0E+0 0E+0 0E+0
-
-- 5.000H+     + 2.000H2(PO4)-     + 1.000Cr+3     + 4.000H2O     = Cr(OH)4(HPO4)(H2PO4)-4
-     log_k   -28.760     #98ZIE/JON
-     delta_h  14.000     #kJ/mol        #98ZIE/JON
-     # Enthalpy of formation:           -3975.04        #kJ/mol        
-     -analytic -2.63073E+1 0E+0 -7.3127E+2 0E+0 0E+0
-
-- 4.000H+     + 1.000Cr+3     + 4.000H2O     = Cr(OH)4-
-     log_k   -25.860     #04RAI/MOO
-     delta_h  193.604    #kJ/mol        
-     # Enthalpy of formation:           -1190.214        #kJ/mol        
-     -analytic 8.05792E+0 0E+0 -1.01126E+4 0E+0 0E+0
-
-1.000Cr+3     + 1.000CO3-2     + 1.000H2O     - 1.000H+     = Cr(OH)CO3
-     log_k     4.000     #07RAI/MOO
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 4E+0 0E+0 0E+0 0E+0 0E+0
-
-- 1.000H+     + 2.000Cl-     + 1.000Cr+3     + 1.000H2O     = Cr(OH)Cl2
-     log_k    -5.730     
-     delta_h  32.720     #kJ/mol        
-     # Enthalpy of formation:           -827.77        #kJ/mol        #76DEL/HEP
-     -analytic 2.28952E-3 0E+0 -1.70908E+3 0E+0 0E+0
-
-- 2.000H+     + 2.000Cr+3     + 2.000H2O     = Cr2(OH)2+4
-     log_k    -4.000     #11GRI/COL4
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic -4E+0 0E+0 0E+0 0E+0 0E+0
-
-2.000H+     + 2.000CrO4-2     - 1.000H2O     = Cr2O7-2
-     log_k    14.750     #87PAL/WES, 04CHI
-     delta_h  -3.752     #kJ/mol        
-     # Enthalpy of formation:           -1475.923        #kJ/mol        
-     -analytic 1.40927E+1 0E+0 1.9598E+2 0E+0 0E+0
-
-- 4.000H+     + 3.000Cr+3     + 4.000H2O     = Cr3(OH)4+5
-     log_k    -7.600     #11GRI/COL4
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic -7.6E+0 0E+0 0E+0 0E+0 0E+0
-
-1.000Br-     + 1.000Cr+3     = CrBr+2
-     log_k    -0.620     
-     delta_h  22.600     #kJ/mol        
-     # Enthalpy of formation:           -339.322        #kJ/mol        #76DEL/HEP
-     -analytic 3.33934E+0 0E+0 -1.18048E+3 0E+0 0E+0
-
-1.000Cl-     + 1.000Cr+2     = CrCl+
-     log_k     5.600     #91ALL/BRO
-     delta_h  -20.200    #kJ/mol        #91ALL/BRO
-     # Enthalpy of formation:           -344.9        #kJ/mol        
-     -analytic 2.06112E+0 0E+0 1.05512E+3 0E+0 0E+0
-
-1.000Cl-     + 1.000Cr+3     = CrCl+2
-     log_k     0.620     #64SIL/MAR
-     delta_h  20.920     #kJ/mol        #64SIL/MAR
-     # Enthalpy of formation:           -386.66        #kJ/mol        
-     -analytic 4.28502E+0 0E+0 -1.09273E+3 0E+0 0E+0
-
-2.000Cl-     + 1.000Cr+3     = CrCl2+
-     log_k    -0.710     #64SIL/MAR
-     delta_h  20.920     #kJ/mol        #64SIL/MAR
-     # Enthalpy of formation:           -553.74        #kJ/mol        
-     -analytic 2.95502E+0 0E+0 -1.09273E+3 0E+0 0E+0
-
-1.000F-     + 1.000Cr+3     = CrF+2
-     log_k     5.210     #81TUR/WHI
-     delta_h  -2.510     #kJ/mol        #53HEP/JOL
-     # Enthalpy of formation:           -578.36        #kJ/mol        
-     -analytic 4.77027E+0 0E+0 1.31106E+2 0E+0 0E+0
-
-2.000F-     + 1.000Cr+3     = CrF2+
-     log_k     9.310     #81TUR/WHI
-     delta_h  -0.418     #kJ/mol        #53HEP/JOL
-     # Enthalpy of formation:           -911.618        #kJ/mol        
-     -analytic 9.23677E+0 0E+0 2.18336E+1 0E+0 0E+0
-
-3.000F-     + 1.000Cr+3     = CrF3
-     log_k    11.910     #81TUR/WHI
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 1.191E+1 0E+0 0E+0 0E+0 0E+0
-
-2.000H+     + 1.000Cl-     + 1.000CrO4-2     - 1.000H2O     = CrO3Cl-
-     log_k     8.080     
-     delta_h   5.500     #kJ/mol        
-     # Enthalpy of formation:           -754.8        #kJ/mol        #76DEL/HEP
-     -analytic 9.04356E+0 0E+0 -2.87285E+2 0E+0 0E+0
-
-1.000SO4-2     + 1.000Cr+3     = CrSO4+
-     log_k     4.610     #81TUR/WHI
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 4.61E+0 0E+0 0E+0 0E+0 0E+0
-
-1.000Cs+     + 1.000Cit-3     = Cs(Cit)-2
-     log_k     0.980     #95AKR/BOU
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 9.8E-1 0E+0 0E+0 0E+0 0E+0
-
-1.000Cs+     + 1.000Edta-4     = Cs(Edta)-3
-     log_k     1.300     #95AKR/BOU
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 1.3E+0 0E+0 0E+0 0E+0 0E+0
-
-1.000Cs+     + 1.000Nta-3     = Cs(Nta)-2
-     log_k     0.850     #95AKR/BOU
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 8.5E-1 0E+0 0E+0 0E+0 0E+0
-
-1.000Cs+     - 1.000H+     + 1.000H2O     = Cs(OH)
-     log_k   -15.640     
-     delta_h  65.736     #kJ/mol        
-     # Enthalpy of formation:           -478.094        #kJ/mol        #97SHO/SAS2
-     -analytic -4.12356E+0 0E+0 -3.43363E+3 0E+0 0E+0
-
-1.000Cs+     + 1.000Br-     = CsBr
-     log_k     0.090     
-     delta_h   5.922     #kJ/mol        
-     # Enthalpy of formation:           -373.488        #kJ/mol        
-     -analytic 1.12749E+0 0E+0 -3.09327E+2 0E+0 0E+0
-
-1.000Cs+     + 1.000Cl-     = CsCl
-     log_k    -0.090     
-     delta_h   7.523     #kJ/mol        
-     # Enthalpy of formation:           -417.557        #kJ/mol        
-     -analytic 1.22797E+0 0E+0 -3.92953E+2 0E+0 0E+0
-
-1.000Cs+     + 1.000F-     = CsF
-     log_k    -0.380     
-     delta_h   2.446     #kJ/mol        
-     # Enthalpy of formation:           -590.904        #kJ/mol        
-     -analytic 4.85202E-2 0E+0 -1.27763E+2 0E+0 0E+0
-
-1.000Cs+     + 1.000I-     = CsI
-     log_k     1.050     
-     delta_h  -0.055     #kJ/mol        
-     # Enthalpy of formation:           -314.835        #kJ/mol        
-     -analytic 1.04036E+0 0E+0 2.87285E+0 0E+0 0E+0
-
-1.000Cu+2     + 1.000B(OH)4-     = Cu(B(OH)4)+
-     log_k     7.130     #80BAS
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 7.13E+0 0E+0 0E+0 0E+0 0E+0
-
-1.000Cu+2     + 2.000B(OH)4-     = Cu(B(OH)4)2
-     log_k    12.450     #80BAS
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 1.245E+1 0E+0 0E+0 0E+0 0E+0
-
-1.000Cu+2     + 3.000B(OH)4-     = Cu(B(OH)4)3-
-     log_k    15.170     #80BAS
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 1.517E+1 0E+0 0E+0 0E+0 0E+0
-
-1.000Cu+2     + 1.000SeO4-2     = Cu(SeO4)
-     log_k     2.200     #Upper value suggested in 05OLI/NOL
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 2.2E+0 0E+0 0E+0 0E+0 0E+0
-
-1.000Eu+3     + 1.000Acetate-     = Eu(Acetate)+2
-     log_k     2.900     #12GRI/GAR2
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 2.9E+0 0E+0 0E+0 0E+0 0E+0
-
-1.000Eu+3     + 2.000Acetate-     = Eu(Acetate)2+
-     log_k     4.800     #12GRI/GAR2
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 4.8E+0 0E+0 0E+0 0E+0 0E+0
-
-1.000Eu+3     + 3.000Acetate-     = Eu(Acetate)3
-     log_k     5.600     #12GRI/GAR2
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 5.6E+0 0E+0 0E+0 0E+0 0E+0
-
-1.000Eu+3     + 1.000CO3-2     = Eu(CO3)+
-     log_k     7.900     #95SPA/BRU
-     delta_h  167.549    #kJ/mol        
-     # Enthalpy of formation:           -1113.013        #kJ/mol        
-     -analytic 3.72533E+1 0E+0 -8.75168E+3 0E+0 0E+0
-
-1.000Eu+3     + 2.000CO3-2     = Eu(CO3)2-
-     log_k    12.900     #95SPA/BRU
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 1.29E+1 0E+0 0E+0 0E+0 0E+0
-
-1.000Eu+3     + 3.000CO3-2     = Eu(CO3)3-3
-     log_k    14.800     #05VER/VIT2
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 1.48E+1 0E+0 0E+0 0E+0 0E+0
-
-1.000Eu+3     + 1.000H2(PO4)-     = Eu(H2PO4)+2
-     log_k     2.400     #95SPA/BRU
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 2.4E+0 0E+0 0E+0 0E+0 0E+0
-
-1.000Eu+3     + 1.000H+     + 1.000CO3-2     = Eu(HCO3)+2
-     log_k    12.430     #95SPA/BRU
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 1.243E+1 0E+0 0E+0 0E+0 0E+0
-
-1.000Eu+3     - 1.000H+     + 1.000H2(PO4)-     = Eu(HPO4)+
-     log_k    -1.510     #95SPA/BRU
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic -1.51E+0 0E+0 0E+0 0E+0 0E+0
-
-1.000Eu+3     - 2.000H+     + 2.000H2(PO4)-     = Eu(HPO4)2-
-     log_k    -4.820     #95SPA/BRU
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic -4.82E+0 0E+0 0E+0 0E+0 0E+0
-
-1.000Eu+3     + 1.000Malonate-2     = Eu(Malonate)+
-     log_k     5.430     #13GRI/CAM
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 5.43E+0 0E+0 0E+0 0E+0 0E+0
-
-1.000Eu+3     + 2.000Malonate-2     = Eu(Malonate)2-
-     log_k     7.780     #13GRI/CAM
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 7.78E+0 0E+0 0E+0 0E+0 0E+0
-
-1.000Eu+3     + 1.000NO3-     = Eu(NO3)+2
-     log_k     1.210     #09RAO/TIA1 (Calculated usig SIT)
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 1.21E+0 0E+0 0E+0 0E+0 0E+0
-
-1.000Eu+3     - 1.000H+     + 1.000H2O     = Eu(OH)+2
-     log_k    -7.800     #95SPA/BRU
-     delta_h  79.824     #kJ/mol        
-     # Enthalpy of formation:           -811.337        #kJ/mol        
-     -analytic 6.18454E+0 0E+0 -4.16949E+3 0E+0 0E+0
-
-1.000Eu+3     - 2.000H+     + 2.000H2O     = Eu(OH)2+
-     log_k   -15.700     #07NEC/ALT2
-     delta_h  144.521    #kJ/mol        
-     # Enthalpy of formation:           -1032.471        #kJ/mol        
-     -analytic 9.61896E+0 0E+0 -7.54885E+3 0E+0 0E+0
-
-1.000Eu+3     - 3.000H+     + 3.000H2O     = Eu(OH)3
-     log_k   -26.200     #07NEC/ALT2
-     delta_h  226.860    #kJ/mol        
-     # Enthalpy of formation:           -1235.961        #kJ/mol        
-     -analytic 1.35441E+1 0E+0 -1.18497E+4 0E+0 0E+0
-
-1.000HIsa-     + 1.000Eu+3     + 3.000H2O     - 3.000H+     = Eu(OH)3(HIsa)-
-     log_k   -20.900     #05TIT/WIE
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic -2.09E+1 0E+0 0E+0 0E+0 0E+0
-
-1.000Eu+3     - 4.000H+     + 4.000H2O     = Eu(OH)4-
-     log_k   -40.700     #07NEC/ALT2
-     delta_h  296.791    #kJ/mol        
-     # Enthalpy of formation:           -1451.86        #kJ/mol        
-     -analytic 1.12955E+1 0E+0 -1.55025E+4 0E+0 0E+0
-
-1.000Eu+3     + 1.000Ox-2     = Eu(Ox)+
-     log_k     6.550     #Richard et al. 2011. Extrapolation to I=0 from various data, specially using the constant reported in 01SCH/BYR
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 6.55E+0 0E+0 0E+0 0E+0 0E+0
-
-1.000Eu+3     + 2.000Ox-2     = Eu(Ox)2-
-     log_k    10.930     # Extrapolation to I=0 from various data, specially using the constant reported in 01SCH/BYR
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 1.093E+1 0E+0 0E+0 0E+0 0E+0
-
-1.000Eu+3     + 3.000Ox-2     = Eu(Ox)3-3
-     log_k    12.480     #Richard et al. 2011. Extrapolation to I=0 from various data, specially using the constant reported in 01SCH/BYR
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 1.248E+1 0E+0 0E+0 0E+0 0E+0
-
-1.000Eu+3     - 2.000H+     + 1.000H2(PO4)-     = Eu(PO4)
-     log_k    -7.360     #95SPA/BRU
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic -7.36E+0 0E+0 0E+0 0E+0 0E+0
-
-1.000Eu+3     - 4.000H+     + 2.000H2(PO4)-     = Eu(PO4)2-3
-     log_k   -18.460     #95SPA/BRU
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic -1.846E+1 0E+0 0E+0 0E+0 0E+0
-
-1.000Eu+3     + 1.000Phthalat-2     = Eu(Phthalat)+
-     log_k     4.960     #11GRI/COL3
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 4.96E+0 0E+0 0E+0 0E+0 0E+0
-
-1.000Eu+3     + 2.000Phthalat-2     = Eu(Phthalat)2-
-     log_k     7.340     #11GRI/COL3
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 7.34E+0 0E+0 0E+0 0E+0 0E+0
-
-1.000Eu+3     + 1.000SO4-2     = Eu(SO4)+
-     log_k     3.500     #95SPA/BRU
-     delta_h  15.577     #kJ/mol        
-     # Enthalpy of formation:           -1499.094        #kJ/mol        
-     -analytic 6.22897E+0 0E+0 -8.13642E+2 0E+0 0E+0
-
-1.000Eu+3     + 2.000SO4-2     = Eu(SO4)2-
-     log_k     5.200     #95SPA/BRU
-     delta_h  27.787     #kJ/mol        
-     # Enthalpy of formation:           -2396.224        #kJ/mol        
-     -analytic 1.00681E+1 0E+0 -1.45141E+3 0E+0 0E+0
-
-1.000Eu+3     + 1.000Succinat-2     = Eu(Succinat)+
-     log_k     4.360     #13GRI/CAM
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 4.36E+0 0E+0 0E+0 0E+0 0E+0
-
-1.000Eu+3     + 2.000Succinat-2     = Eu(Succinat)2-
-     log_k     6.500     #13GRI/CAM
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 6.5E+0 0E+0 0E+0 0E+0 0E+0
-
-1.000Eu+3     + 1.000Br-     = EuBr+2
-     log_k     0.250     #95SPA/BRU
-     delta_h  16.223     #kJ/mol        
-     # Enthalpy of formation:           -710.518        #kJ/mol        
-     -analytic 3.09214E+0 0E+0 -8.47385E+2 0E+0 0E+0
-
-1.000Eu+3     + 2.000Br-     = EuBr2+
-     log_k    -0.090     #95SPA/BRU
-     delta_h  26.498     #kJ/mol        
-     # Enthalpy of formation:           -821.653        #kJ/mol        
-     -analytic 4.55224E+0 0E+0 -1.38408E+3 0E+0 0E+0
-
-1.000Eu+3     + 1.000Cl-     = EuCl+2
-     log_k     0.760     #Original data 01LUO/BYR and 04LUO/BYR
-     delta_h  21.929     #kJ/mol        
-     # Enthalpy of formation:           -750.482        #kJ/mol        
-     -analytic 4.60179E+0 0E+0 -1.14543E+3 0E+0 0E+0
-
-1.000Eu+3     + 2.000Cl-     = EuCl2+
-     log_k    -0.050     #95SPA/BRU
-     delta_h  35.334     #kJ/mol        
-     # Enthalpy of formation:           -904.158        #kJ/mol        
-     -analytic 6.14024E+0 0E+0 -1.84562E+3 0E+0 0E+0
-
-1.000Eu+3     + 1.000F-     = EuF+2
-     log_k     4.330     #07LUO/BYR
-     delta_h  24.956     #kJ/mol        
-     # Enthalpy of formation:           -915.725        #kJ/mol        
-     -analytic 8.7021E+0 0E+0 -1.30354E+3 0E+0 0E+0
-
-1.000Eu+3     + 2.000F-     = EuF2+
-     log_k     6.550     #Original data from 99SCH/BYR and 04LUO/BYR
-     delta_h  21.483     #kJ/mol        
-     # Enthalpy of formation:           -1254.548        #kJ/mol        
-     -analytic 1.03137E+1 0E+0 -1.12213E+3 0E+0 0E+0
-
-1.000Eu+3     + 3.000F-     = EuF3
-     log_k    10.600     #95SPA/BRU
-     delta_h  -8.343     #kJ/mol        
-     # Enthalpy of formation:           -1619.724        #kJ/mol        
-     -analytic 9.13837E+0 0E+0 4.35785E+2 0E+0 0E+0
-
-1.000Eu+3     - 1.000H+     + 1.000H4(SiO4)     = EuSiO(OH)3+2
-     log_k    -2.620     #Original data 07THA/SIN and 96JEN/CHO1
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic -2.62E+0 0E+0 0E+0 0E+0 0E+0
-
-1.000Fe+3     + 1.000B(OH)4-     = Fe(B(OH)4)+2
-     log_k     8.580     #80BAS
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 8.58E+0 0E+0 0E+0 0E+0 0E+0
-
-1.000Fe+3     + 2.000B(OH)4-     = Fe(B(OH)4)2+
-     log_k    15.540     #80BAS
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 1.554E+1 0E+0 0E+0 0E+0 0E+0
-
-1.000Fe+2     + 1.000CO3-2     = Fe(CO3)
-     log_k     5.690     #99CHI3
-     delta_h  -5.764     #kJ/mol        
-     # Enthalpy of formation:           -770.994        #kJ/mol        
-     -analytic 4.68019E+0 0E+0 3.01074E+2 0E+0 0E+0
-
-1.000Fe+2     + 2.000CO3-2     = Fe(CO3)2-2
-     log_k     7.450     #98KIN in 99CHI3
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 7.45E+0 0E+0 0E+0 0E+0 0E+0
-
-1.000Fe+3     + 3.000CO3-2     = Fe(CO3)3-3
-     log_k    24.240     #05GRI
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 2.424E+1 0E+0 0E+0 0E+0 0E+0
-
-1.000Fe+3     + 1.000Cit-3     = Fe(Cit)
-     log_k    12.650     #95AKR/BOU
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 1.265E+1 0E+0 0E+0 0E+0 0E+0
-
-1.000Fe+3     - 1.000H+     + 1.000Cit-3     + 1.000H2O     = Fe(Cit)(OH)-
-     log_k    10.330     #95AKR/BOU
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 1.033E+1 0E+0 0E+0 0E+0 0E+0
-
-1.000Fe+2     + 1.000Cit-3     = Fe(Cit)-
-     log_k     6.100     #95AKR/BOU
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 6.1E+0 0E+0 0E+0 0E+0 0E+0
-
-1.000Fe+3     - 2.000H+     + 2.000Cit-3     + 2.000H2O     = Fe(Cit)2(OH)2-5
-     log_k     3.440     #95AKR/BOU
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 3.44E+0 0E+0 0E+0 0E+0 0E+0
-
-1.000Fe+3     + 2.000Cit-3     = Fe(Cit)2-3
-     log_k    18.150     #95AKR/BOU
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 1.815E+1 0E+0 0E+0 0E+0 0E+0
-
-1.000Fe+3     + 6.000Cn-     = Fe(Cn)6-3
-     log_k    43.600     #88CHA/NEW
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 4.36E+1 0E+0 0E+0 0E+0 0E+0
-
-1.000Fe+2     + 6.000Cn-     = Fe(Cn)6-4
-     log_k    35.400     #88CHA/NEW
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 3.54E+1 0E+0 0E+0 0E+0 0E+0
-
-1.000Fe+3     + 1.000Edta-4     = Fe(Edta)-
-     log_k    27.700     #95AKR/BOU
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 2.77E+1 0E+0 0E+0 0E+0 0E+0
-
-1.000Fe+2     + 1.000Edta-4     = Fe(Edta)-2
-     log_k    16.020     #95AKR/BOU
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 1.602E+1 0E+0 0E+0 0E+0 0E+0
-
-1.000Fe+2     + 2.000H+     + 1.000Cit-3     = Fe(H2Cit)+
-     log_k    24.700     #95AKR/BOU
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 2.47E+1 0E+0 0E+0 0E+0 0E+0
-
-1.000Fe+3     + 2.000H+     + 1.000Cit-3     = Fe(H2Cit)+2
-     log_k    30.400     #95AKR/BOU
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 3.04E+1 0E+0 0E+0 0E+0 0E+0
-
-1.000Fe+2     + 1.000H2(PO4)-     = Fe(H2PO4)+
-     log_k     2.690     #USGS original
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 2.69E+0 0E+0 0E+0 0E+0 0E+0
-
-1.000Fe+3     + 1.000H2(PO4)-     = Fe(H2PO4)+2
-     log_k     5.420     #USGS original
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 5.42E+0 0E+0 0E+0 0E+0 0E+0
-
-1.000Fe+3     - 1.000H+     + 1.000H4(SiO4)     = Fe(H3SiO4)+2
-     log_k     0.360     #88CHA/NEW
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 3.6E-1 0E+0 0E+0 0E+0 0E+0
-
-1.000Fe+2     + 1.000H+     + 1.000Cit-3     = Fe(HCit)
-     log_k    10.020     #95AKR/BOU
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 1.002E+1 0E+0 0E+0 0E+0 0E+0
-
-1.000Fe+3     + 1.000H+     + 2.000Cit-3     = Fe(HCit)(Cit)-2
-     log_k    19.300     #95AKR/BOU
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 1.93E+1 0E+0 0E+0 0E+0 0E+0
-
-1.000Fe+3     + 1.000H+     + 1.000Cit-3     = Fe(HCit)+
-     log_k    13.560     #95AKR/BOU
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 1.356E+1 0E+0 0E+0 0E+0 0E+0
-
-1.000Fe+3     + 2.000H+     + 2.000Cit-3     = Fe(HCit)2-
-     log_k    24.920     #95AKR/BOU
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 2.492E+1 0E+0 0E+0 0E+0 0E+0
-
-1.000Fe+3     + 1.000H+     + 1.000Edta-4     = Fe(HEdta)
-     log_k    29.200     #95AKR/BOU
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 2.92E+1 0E+0 0E+0 0E+0 0E+0
-
-1.000Fe+2     + 1.000H+     + 1.000Edta-4     = Fe(HEdta)-
-     log_k    18.300     #95AKR/BOU
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 1.83E+1 0E+0 0E+0 0E+0 0E+0
-
-1.000Fe+2     + 1.000H+     + 1.000Nta-3     = Fe(HNta)
-     log_k    12.300     #95AKR/BOU
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 1.23E+1 0E+0 0E+0 0E+0 0E+0
-
-1.000Fe+3     + 1.000H+     + 1.000Ox-2     = Fe(HOx)+2
-     log_k     9.300     #95AKR/BOU
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 9.3E+0 0E+0 0E+0 0E+0 0E+0
-
-1.000Fe+2     - 1.000H+     + 1.000H2(PO4)-     = Fe(HPO4)
-     log_k    -3.610     #USGS original
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic -3.61E+0 0E+0 0E+0 0E+0 0E+0
-
-1.000Fe+3     - 1.000H+     + 1.000H2(PO4)-     = Fe(HPO4)+
-     log_k     1.630     #96BOU4
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 1.63E+0 0E+0 0E+0 0E+0 0E+0
-
-1.000Fe+2     + 1.000HS-     = Fe(HS)+
-     log_k     4.340     #04CHI
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 4.34E+0 0E+0 0E+0 0E+0 0E+0
-
-1.000Fe+2     + 2.000HS-     = Fe(HS)2
-     log_k     6.450     #04CHI
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 6.45E+0 0E+0 0E+0 0E+0 0E+0
-
-1.000Fe+2     + 1.000H+     + 1.000SO4-2     = Fe(HSO4)+
-     log_k     3.070     #NAGRA, TR 91-18; F.J. PEARSON, U. BERNER, W. HUMMEL; Nagra thermochemical data base, supplemental data 05/92 (provient de la base 0391 MINEQL- PSY)
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 3.07E+0 0E+0 0E+0 0E+0 0E+0
-
-1.000Fe+3     + 1.000H+     + 1.000SeO3-2     = Fe(HSeO3)+2
-     log_k    12.350     #01SEB/POT2
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 1.235E+1 0E+0 0E+0 0E+0 0E+0
-
-1.000Fe+2     + 1.000NH3     = Fe(NH3)+2
-     log_k     1.300     #82SCH
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 1.3E+0 0E+0 0E+0 0E+0 0E+0
-
-1.000Fe+2     + 2.000NH3     = Fe(NH3)2+2
-     log_k     2.100     #82SCH
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 2.1E+0 0E+0 0E+0 0E+0 0E+0
-
-1.000Fe+2     + 4.000NH3     = Fe(NH3)4+2
-     log_k     3.600     #82SCH
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 3.6E+0 0E+0 0E+0 0E+0 0E+0
-
-1.000Fe+3     + 1.000NO3-     = Fe(NO3)+2
-     log_k     0.950     #HATCHES 8.0 1996
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 9.5E-1 0E+0 0E+0 0E+0 0E+0
-
-1.000Fe+3     + 1.000Nta-3     = Fe(Nta)
-     log_k    18.600     #95AKR/BOU
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 1.86E+1 0E+0 0E+0 0E+0 0E+0
-
-1.000Fe+2     + 1.000Nta-3     = Fe(Nta)-
-     log_k    10.600     #95AKR/BOU
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 1.06E+1 0E+0 0E+0 0E+0 0E+0
-
-1.000Fe+3     + 2.000Nta-3     = Fe(Nta)2-3
-     log_k    27.000     #95AKR/BOU
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 2.7E+1 0E+0 0E+0 0E+0 0E+0
-
-1.000Fe+2     + 2.000Nta-3     = Fe(Nta)2-4
-     log_k    13.500     #95AKR/BOU
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 1.35E+1 0E+0 0E+0 0E+0 0E+0
-
-1.000Fe+2     - 1.000H+     + 1.000Cit-3     + 1.000H2O     = Fe(OH)(Cit)-2
-     log_k     1.500     #95AKR/BOU
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 1.5E+0 0E+0 0E+0 0E+0 0E+0
-
-1.000Fe+3     - 1.000H+     + 1.000Edta-4     + 1.000H2O     = Fe(OH)(Edta)-2
-     log_k    20.840     #95AKR/BOU
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 2.084E+1 0E+0 0E+0 0E+0 0E+0
-
-1.000Fe+2     - 1.000H+     + 1.000Edta-4     + 1.000H2O     = Fe(OH)(Edta)-3
-     log_k     6.400     #95AKR/BOU
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 6.4E+0 0E+0 0E+0 0E+0 0E+0
-
-1.000Fe+3     - 1.000H+     + 1.000Nta-3     + 1.000H2O     = Fe(OH)(Nta)-
-     log_k    14.600     #95AKR/BOU
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 1.46E+1 0E+0 0E+0 0E+0 0E+0
-
-1.000Fe+2     - 1.000H+     + 1.000Nta-3     + 1.000H2O     = Fe(OH)(Nta)-2
-     log_k    -0.120     #95AKR/BOU
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic -1.2E-1 0E+0 0E+0 0E+0 0E+0
-
-1.000Fe+2     - 1.000H+     + 1.000H2O     = Fe(OH)+
-     log_k    -9.500     #76BAE/MES in 99CHI3
-     delta_h  55.304     #kJ/mol        
-     # Enthalpy of formation:           -320.526        #kJ/mol        
-     -analytic 1.88831E-1 0E+0 -2.88872E+3 0E+0 0E+0
-
-1.000Fe+3     - 1.000H+     + 1.000H2O     = Fe(OH)+2
-     log_k    -2.190     #76BAE/MES in 98CHI
-     delta_h  43.514     #kJ/mol        
-     # Enthalpy of formation:           -291.316        #kJ/mol        
-     -analytic 5.43331E+0 0E+0 -2.27289E+3 0E+0 0E+0
-
-1.000Fe+2     - 2.000H+     + 2.000H2O     = Fe(OH)2
-     log_k   -20.600     #76BAE/MES in 99CHI3
-     delta_h  119.662    #kJ/mol        
-     # Enthalpy of formation:           -541.998        #kJ/mol        
-     -analytic 3.63852E-1 0E+0 -6.25037E+3 0E+0 0E+0
-
-1.000Fe+3     - 2.000H+     + 1.000Cit-3     + 2.000H2O     = Fe(OH)2(Cit)-2
-     log_k     2.900     #95AKR/BOU
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 2.9E+0 0E+0 0E+0 0E+0 0E+0
-
-1.000Fe+3     - 2.000H+     + 1.000Edta-4     + 2.000H2O     = Fe(OH)2(Edta)-3
-     log_k    10.060     #95AKR/BOU
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 1.006E+1 0E+0 0E+0 0E+0 0E+0
-
-1.000Fe+2     - 2.000H+     + 1.000Edta-4     + 2.000H2O     = Fe(OH)2(Edta)-4
-     log_k    -4.400     #95AKR/BOU
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic -4.4E+0 0E+0 0E+0 0E+0 0E+0
-
-1.000Fe+3     - 2.000H+     + 1.000Nta-3     + 2.000H2O     = Fe(OH)2(Nta)-2
-     log_k     6.000     #95AKR/BOU
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 6E+0 0E+0 0E+0 0E+0 0E+0
-
-1.000Fe+3     - 2.000H+     + 2.000H2O     = Fe(OH)2+
-     log_k    -5.670     #76BAE/MES in 98CHI
-     delta_h  71.546     #kJ/mol        
-     # Enthalpy of formation:           -549.114        #kJ/mol        
-     -analytic 6.8643E+0 0E+0 -3.7371E+3 0E+0 0E+0
-
-1.000Fe+3     - 3.000H+     + 3.000H2O     = Fe(OH)3
-     log_k   -12.560     #91PEA/BER in 98CHI
-     delta_h  103.764    #kJ/mol        
-     # Enthalpy of formation:           -802.726        #kJ/mol        
-     -analytic 5.61865E+0 0E+0 -5.41996E+3 0E+0 0E+0
-
-1.000Fe+3     - 3.000H+     + 1.000Edta-4     + 3.000H2O     = Fe(OH)3(Edta)-4
-     log_k     8.300     #95AKR/BOU
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 8.3E+0 0E+0 0E+0 0E+0 0E+0
-
-1.000Fe+2     - 3.000H+     + 3.000H2O     = Fe(OH)3-
-     log_k   -31.900     #76BAE/MES in 99CHI3
-     delta_h  138.072    #kJ/mol        
-     # Enthalpy of formation:           -809.418        #kJ/mol        
-     -analytic -7.71086E+0 0E+0 -7.21199E+3 0E+0 0E+0
-
-1.000Fe+3     - 4.000H+     + 4.000H2O     = Fe(OH)4-
-     log_k   -21.600     #76BAE/MES in 98CHI
-     delta_h  133.471    #kJ/mol        
-     # Enthalpy of formation:           -1058.849        #kJ/mol        
-     -analytic 1.78308E+0 0E+0 -6.97167E+3 0E+0 0E+0
-
-1.000Fe+2     - 4.000H+     + 4.000H2O     = Fe(OH)4-2
-     log_k   -46.000     #76BAE/MES in 99CHI3
-     delta_h  158.797    #kJ/mol        
-     # Enthalpy of formation:           -1074.523        #kJ/mol        
-     -analytic -1.818E+1 0E+0 -8.29453E+3 0E+0 0E+0
-
-1.000Fe+2     + 1.000Ox-2     = Fe(Ox)
-     log_k     4.100     #95AKR/BOU
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 4.1E+0 0E+0 0E+0 0E+0 0E+0
-
-1.000Fe+3     + 1.000Ox-2     = Fe(Ox)+
-     log_k     9.530     #95AKR/BOU
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 9.53E+0 0E+0 0E+0 0E+0 0E+0
-
-1.000Fe+3     + 2.000Ox-2     = Fe(Ox)2-
-     log_k    15.750     #95AKR/BOU
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 1.575E+1 0E+0 0E+0 0E+0 0E+0
-
-1.000Fe+2     + 2.000Ox-2     = Fe(Ox)2-2
-     log_k     6.200     #95AKR/BOU
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 6.2E+0 0E+0 0E+0 0E+0 0E+0
-
-1.000Fe+3     + 3.000Ox-2     = Fe(Ox)3-3
-     log_k    20.200     #95AKR/BOU
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 2.02E+1 0E+0 0E+0 0E+0 0E+0
-
-1.000Fe+2     + 3.000Ox-2     = Fe(Ox)3-4
-     log_k     5.220     #95AKR/BOU
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 5.22E+0 0E+0 0E+0 0E+0 0E+0
-
-1.000Fe+2     + 1.000SO4-2     = Fe(SO4)
-     log_k     2.200     #91PEA/BER in 98CHI
-     delta_h  13.514     #kJ/mol        
-     # Enthalpy of formation:           -985.826        #kJ/mol        
-     -analytic 4.56755E+0 0E+0 -7.05884E+2 0E+0 0E+0
-
-1.000Fe+3     + 1.000SO4-2     = Fe(SO4)+
-     log_k     4.100     #95BOU in 98CHI
-     delta_h  16.359     #kJ/mol        
-     # Enthalpy of formation:           -941.981        #kJ/mol        
-     -analytic 6.96597E+0 0E+0 -8.54489E+2 0E+0 0E+0
-
-1.000Fe+3     + 2.000SO4-2     = Fe(SO4)2-
-     log_k     5.400     #91PEA/BER in 98CHI
-     delta_h  19.248     #kJ/mol        
-     # Enthalpy of formation:           -1848.432        #kJ/mol        
-     -analytic 8.7721E+0 0E+0 -1.00539E+3 0E+0 0E+0
-
-1.000Fe+3     + 1.000SeO3-2     = Fe(SeO3)+
-     log_k    11.150     #05OLI/NOL
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 1.115E+1 0E+0 0E+0 0E+0 0E+0
-
-1.000Fe+2     + 1.000SeO4-2     = Fe(SeO4)
-     log_k     2.710     #01SEB/POT2
-     delta_h  -12.601    #kJ/mol        
-     # Enthalpy of formation:           -706.101        #kJ/mol        
-     -analytic 5.02403E-1 0E+0 6.58195E+2 0E+0 0E+0
-
-2.000Fe+3     - 2.000H+     + 2.000Cit-3     + 2.000H2O     = Fe2(Cit)2(OH)2-2
-     log_k    45.000     #95AKR/BOU
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 4.5E+1 0E+0 0E+0 0E+0 0E+0
-
-2.000Fe+3     - 2.000H+     + 2.000Edta-4     + 2.000H2O     = Fe2(OH)2(Edta)2-4
-     log_k    68.000     #95AKR/BOU
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 6.8E+1 0E+0 0E+0 0E+0 0E+0
-
-2.000Fe+3     - 2.000H+     + 2.000H2O     = Fe2(OH)2+4
-     log_k    -2.950     #91PEA/BER in 98CHI
-     delta_h  56.484     #kJ/mol        
-     # Enthalpy of formation:           -613.175        #kJ/mol        
-     -analytic 6.94556E+0 0E+0 -2.95036E+3 0E+0 0E+0
-
-3.000Fe+3     - 4.000H+     + 4.000H2O     = Fe3(OH)4+5
-     log_k    -6.300     #76BAE/MES in 98CHI
-     delta_h  59.831     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 4.18193E+0 0E+0 -3.12519E+3 0E+0 0E+0
-
-1.000Fe+3     + 1.000Br-     = FeBr+2
-     log_k     0.700     #88CHA/NEW
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 7E-1 0E+0 0E+0 0E+0 0E+0
-
-1.000Fe+3     + 2.000Br-     = FeBr2+
-     log_k     0.900     #96FAL/REA
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 9E-1 0E+0 0E+0 0E+0 0E+0
-
-1.000Fe+3     - 1.000H+     + 1.000CO3-2     + 1.000H2O     = FeCO3OH
-     log_k    10.760     #05GRI
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 1.076E+1 0E+0 0E+0 0E+0 0E+0
-
-1.000Fe+2     - 1.000H+     + 1.000CO3-2     + 1.000H2O     = FeCO3OH-
-     log_k    -4.030     #98KIN in 99CHI3
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic -4.03E+0 0E+0 0E+0 0E+0 0E+0
-
-1.000Fe+2     + 1.000Cl-     = FeCl+
-     log_k     0.140     #91PEA/BER in 98CHI
-     delta_h  -0.078     #kJ/mol        
-     # Enthalpy of formation:           -257.158        #kJ/mol        
-     -analytic 1.26335E-1 0E+0 4.07422E+0 0E+0 0E+0
-
-1.000Fe+3     + 1.000Cl-     = FeCl+2
-     log_k     1.400     #95BOU in 98CHI
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 1.4E+0 0E+0 0E+0 0E+0 0E+0
-
-1.000Fe+2     + 2.000Cl-     = FeCl2
-     log_k    -0.520     #95CHI
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic -5.2E-1 0E+0 0E+0 0E+0 0E+0
-
-1.000Fe+3     + 2.000Cl-     = FeCl2+
-     log_k     2.100     #95BOU in 98CHI
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 2.1E+0 0E+0 0E+0 0E+0 0E+0
-
-1.000Fe+3     + 3.000Cl-     = FeCl3
-     log_k     1.130     #90NOR/PLU
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 1.13E+0 0E+0 0E+0 0E+0 0E+0
-
-1.000Fe+2     + 3.000Cl-     = FeCl3-
-     log_k     1.020     #95CHI
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 1.02E+0 0E+0 0E+0 0E+0 0E+0
-
-1.000Fe+3     + 4.000Cl-     = FeCl4-
-     log_k    -0.790     #88CHA/NEW
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic -7.9E-1 0E+0 0E+0 0E+0 0E+0
-
-1.000Fe+3     + 1.000CrO4-2     = FeCrO4+
-     log_k     7.800     #96BAR/PAL
-     delta_h  19.100     #kJ/mol        #96BAR/PAL
-     # Enthalpy of formation:           -908.9        #kJ/mol        
-     -analytic 1.11462E+1 0E+0 -9.97661E+2 0E+0 0E+0
-
-1.000Fe+2     + 1.000F-     = FeF+
-     log_k     1.000     #96FAL/REA
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 1E+0 0E+0 0E+0 0E+0 0E+0
-
-1.000Fe+3     + 1.000F-     = FeF+2
-     log_k     6.130     #92PEA/BER in 98CHI
-     delta_h  11.297     #kJ/mol        
-     # Enthalpy of formation:           -373.053        #kJ/mol        
-     -analytic 8.10915E+0 0E+0 -5.90083E+2 0E+0 0E+0
-
-1.000Fe+3     + 2.000F-     = FeF2+
-     log_k    10.800     #92PEA/BER in 98CHI
-     delta_h  19.665     #kJ/mol        
-     # Enthalpy of formation:           -700.035        #kJ/mol        
-     -analytic 1.42452E+1 0E+0 -1.02717E+3 0E+0 0E+0
-
-1.000Fe+3     + 3.000F-     = FeF3
-     log_k    14.000     #92PEA/BER in 98CHI
-     delta_h  22.595     #kJ/mol        
-     # Enthalpy of formation:           -1032.455        #kJ/mol        
-     -analytic 1.79585E+1 0E+0 -1.18022E+3 0E+0 0E+0
-
-1.000Fe+3     + 2.000H+     + 1.000Pyrophos-4     = FeH2Pyrophos+
-     log_k    26.000     #88CHA/NEW
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 2.6E+1 0E+0 0E+0 0E+0 0E+0
-
-1.000Fe+2     + 1.000H+     + 1.000CO3-2     = FeHCO3+
-     log_k    11.770     #95CHI
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 1.177E+1 0E+0 0E+0 0E+0 0E+0
-
-1.000Fe+3     + 1.000H+     + 1.000SO4-2     = FeHSO4+2
-     log_k     4.470     #90NOR/PLU
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 4.47E+0 0E+0 0E+0 0E+0 0E+0
-
-1.000Fe+3     + 1.000I-     = FeI+2
-     log_k     2.100     #96BOU2
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 2.1E+0 0E+0 0E+0 0E+0 0E+0
-
-1.000Fe+3     + 1.000S2O3-2     = FeS2O3+
-     log_k     3.900     #82SCH
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 3.9E+0 0E+0 0E+0 0E+0 0E+0
-
-1.000Fe+3     + 1.000Scn-     = FeScn+2
-     log_k     3.100     #88CHA/NEW
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 3.1E+0 0E+0 0E+0 0E+0 0E+0
-
-1.000H+     + 1.000Adipate-2     = H(Adipate)-
-     log_k     5.450     #04MAR/SMI
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 5.45E+0 0E+0 0E+0 0E+0 0E+0
-
-- 2.000H+     + 1.000H3(AsO3)     = H(AsO3)-2
-     log_k   -23.620     #79IVA/VOR
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic -2.362E+1 0E+0 0E+0 0E+0 0E+0
-
-1.000H+     + 1.000AsO4-3     = H(AsO4)-2
-     log_k    11.600     
-     delta_h  -18.200    #kJ/mol        
-     # Enthalpy of formation:           -906.34        #kJ/mol        #09RAN/FUG
-     -analytic 8.4115E+0 0E+0 9.50651E+2 0E+0 0E+0
-
-1.000H+     + 1.000Cit-3     = H(Cit)-2
-     log_k     6.360     #05HUM/AND
-     delta_h   3.300     #kJ/mol        
-     # Enthalpy of formation:           -1516.62        #kJ/mol        
-     -analytic 6.93813E+0 0E+0 -1.72371E+2 0E+0 0E+0
-
-1.000H+     + 1.000Edta-4     = H(Edta)-3
-     log_k    11.240     #05HUM/AND
-     delta_h  -19.800    #kJ/mol        
-     # Enthalpy of formation:           -1724.6        #kJ/mol        
-     -analytic 7.77119E+0 0E+0 1.03422E+3 0E+0 0E+0
-
-1.000H+     + 1.000Malonate-2     = H(Malonate)-
-     log_k     5.710     #13GRI/CAM
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 5.71E+0 0E+0 0E+0 0E+0 0E+0
-
-1.000H+     + 1.000Nta-3     = H(Nta)-2
-     log_k    10.280     #95AKR/BOU
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 1.028E+1 0E+0 0E+0 0E+0 0E+0
-
-1.000H+     + 1.000Ox-2     = H(Ox)-
-     log_k     4.250     #05HUM/AND
-     delta_h   7.300     #kJ/mol        
-     # Enthalpy of formation:           -823.36        #kJ/mol        
-     -analytic 5.5289E+0 0E+0 -3.81305E+2 0E+0 0E+0
-
-1.000H+     + 1.000Pyrophos-4     = H(Pyrophos)-3
-     log_k     9.400     #92GRE/FUG
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 9.4E+0 0E+0 0E+0 0E+0 0E+0
-
-1.000H+     + 1.000S2O3-2     = H(S2O3)-
-     log_k     1.720     #04CHI
-     delta_h   8.253     #kJ/mol        
-     # Enthalpy of formation:           -644.033        #kJ/mol        
-     -analytic 3.16586E+0 0E+0 -4.31084E+2 0E+0 0E+0
-
-1.000H+     + 1.000SO3-2     = H(SO3)-
-     log_k     7.170     #85GOL/PAR
-     delta_h   3.668     #kJ/mol        
-     # Enthalpy of formation:           -627.392        #kJ/mol        
-     -analytic 7.81261E+0 0E+0 -1.91593E+2 0E+0 0E+0
-
-1.000H+     + 1.000SO4-2     = H(SO4)-
-     log_k     1.980     
-     delta_h  22.440     #kJ/mol        
-     # Enthalpy of formation:           -886.9        #kJ/mol        
-     -analytic 5.91131E+0 0E+0 -1.17212E+3 0E+0 0E+0
-
-1.000H+     + 1.000SeO3-2     = H(SeO3)-
-     log_k     8.360     #05OLI/NOL
-     delta_h  -5.170     #kJ/mol        
-     # Enthalpy of formation:           -512.33        #kJ/mol        #05OLI/NOL
-     -analytic 7.45426E+0 0E+0 2.70048E+2 0E+0 0E+0
-
-1.000H+     + 1.000SeO4-2     = H(SeO4)-
-     log_k     1.750     #05OLI/NOL
-     delta_h  20.800     #kJ/mol        #05OLI/NOL
-     # Enthalpy of formation:           -582.7        #kJ/mol        
-     -analytic 5.394E+0 0E+0 -1.08646E+3 0E+0 0E+0
-
-1.000H+     + 1.000Suberate-2     = H(Suberate)-
-     log_k     5.400     #31GAN/ING
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 5.4E+0 0E+0 0E+0 0E+0 0E+0
-
-1.000H+     + 1.000Succinat-2     = H(Succinat)-
-     log_k     5.710     #13GRI/CAM
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 5.71E+0 0E+0 0E+0 0E+0 0E+0
-
-2.000H+     + 1.000Adipate-2     = H2(Adipate)
-     log_k     9.890     #04MAR/SMI
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 9.89E+0 0E+0 0E+0 0E+0 0E+0
-
-- 1.000H+     + 1.000H3(AsO3)     = H2(AsO3)-
-     log_k    -9.220     
-     delta_h  27.410     #kJ/mol        
-     # Enthalpy of formation:           -714.79        #kJ/mol        #10RAN/FUG
-     -analytic -4.41798E+0 0E+0 -1.43172E+3 0E+0 0E+0
-
-2.000H+     + 1.000AsO4-3     = H2(AsO4)-
-     log_k    18.370     
-     delta_h  -21.420    #kJ/mol        
-     # Enthalpy of formation:           -909.56        #kJ/mol        #09RAN/FUG
-     -analytic 1.46174E+1 0E+0 1.11884E+3 0E+0 0E+0
-
-2.000H+     + 1.000Cit-3     = H2(Cit)-
-     log_k    11.140     #05HUM/AND
-     delta_h   0.900     #kJ/mol        
-     # Enthalpy of formation:           -1519.02        #kJ/mol        
-     -analytic 1.12977E+1 0E+0 -4.70102E+1 0E+0 0E+0
-
-2.000H+     + 1.000Edta-4     = H2(Edta)-2
-     log_k    18.040     #05HUM/AND
-     delta_h  -35.000    #kJ/mol        
-     # Enthalpy of formation:           -1739.8        #kJ/mol        
-     -analytic 1.19083E+1 0E+0 1.82817E+3 0E+0 0E+0
-
-2.000H+     + 1.000Malonate-2     = H2(Malonate)
-     log_k     8.670     #13GRI/CAM
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 8.67E+0 0E+0 0E+0 0E+0 0E+0
-
-2.000H+     + 1.000Nta-3     = H2(Nta)-
-     log_k    13.200     #95AKR/BOU
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 1.32E+1 0E+0 0E+0 0E+0 0E+0
-
-2.000H+     + 1.000Ox-2     = H2(Ox)
-     log_k     5.650     #05HUM/AND
-     delta_h  10.600     #kJ/mol        #05HUM/AND
-     # Enthalpy of formation:           -820.06        #kJ/mol        
-     -analytic 7.50704E+0 0E+0 -5.53676E+2 0E+0 0E+0
-
-2.000H+     + 1.000Pyrophos-4     = H2(Pyrophos)-2
-     log_k    16.050     #92GRE/FUG
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 1.605E+1 0E+0 0E+0 0E+0 0E+0
-
-2.000H+     + 1.000S2O3-2     = H2(S2O3)
-     log_k     2.320     #04CHI
-     delta_h  22.917     #kJ/mol        
-     # Enthalpy of formation:           -629.369        #kJ/mol        
-     -analytic 6.33488E+0 0E+0 -1.19704E+3 0E+0 0E+0
-
-2.000H+     + 1.000SO3-2     = H2(SO3)
-     log_k     9.030     #85GOL/PAR
-     delta_h  21.453     #kJ/mol        
-     # Enthalpy of formation:           -609.607        #kJ/mol        
-     -analytic 1.27884E+1 0E+0 -1.12057E+3 0E+0 0E+0
-
-2.000H+     + 1.000SeO3-2     = H2(SeO3)
-     log_k    11.000     #05OLI/NOL
-     delta_h   1.840     #kJ/mol        
-     # Enthalpy of formation:           -505.32        #kJ/mol        #05OLI/NOL
-     -analytic 1.13224E+1 0E+0 -9.61098E+1 0E+0 0E+0
-
-- 2.000H+     + 1.000H4(SiO4)     = H2(SiO4)-2
-     log_k   -23.140     #92GRE/FUG
-     delta_h  75.000     #kJ/mol        #92GRE/FUG
-     # Enthalpy of formation:           -1386.194        #kJ/mol        
-     -analytic -1.00006E+1 0E+0 -3.91752E+3 0E+0 0E+0
-
-2.000H+     + 1.000Suberate-2     = H2(Suberate)
-     log_k     9.920     #31GAN/ING
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 9.92E+0 0E+0 0E+0 0E+0 0E+0
-
-2.000H+     + 1.000Succinat-2     = H2(Succinat)
-     log_k     9.950     #13GRI/CAM
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 9.95E+0 0E+0 0E+0 0E+0 0E+0
-
-2.000H+     + 1.000CrO4-2     = H2CrO4
-     log_k     6.320     #76BAE/MES, 04CHI
-     delta_h  39.596     #kJ/mol        
-     # Enthalpy of formation:           -839.404        #kJ/mol        
-     -analytic 1.32569E+1 0E+0 -2.06824E+3 0E+0 0E+0
-
-2.000H+     + 1.000H2(PO4)-     + 1.000CrO4-2     - 1.000H2O     = H2CrPO7-
-     log_k     9.020     
-     delta_h  -51.490    #kJ/mol        
-     # Enthalpy of formation:           -1947.26        #kJ/mol        #76DEL/HAL
-     -analytic -6.47544E-4 0E+0 2.68951E+3 0E+0 0E+0
-
-1.000H+     + 1.000HGlu-     = H2Glu
-     log_k     3.900     #98ZUB/CAS
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 3.9E+0 0E+0 0E+0 0E+0 0E+0
-
-1.000H+     + 1.000HIsa-     = H2Isa
-     log_k     4.000     #05HUM/AND
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 4E+0 0E+0 0E+0 0E+0 0E+0
-
-2.000H+     + 1.000MoO4-2     = H2MoO4
-     log_k     8.150     #68SAS/SIL, 64AVE/ANA
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 8.15E+0 0E+0 0E+0 0E+0 0E+0
-
-2.000H+     + 1.000Phthalat-2     = H2Phthalat
-     log_k     8.320     #10RIC/SAB1
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 8.32E+0 0E+0 0E+0 0E+0 0E+0
-
-1.000H+     + 1.000HS-     = H2S
-     log_k     6.990     
-     delta_h  -22.300    #kJ/mol        
-     # Enthalpy of formation:           -38.6        #kJ/mol        #89COX/WAG
-     -analytic 3.08321E+0 0E+0 1.16481E+3 0E+0 0E+0
-
-2.000H+     + 1.000S2O4-2     = H2S2O4
-     log_k     2.800     #04CHI
-     delta_h  20.207     #kJ/mol        
-     # Enthalpy of formation:           -733.293        #kJ/mol        
-     -analytic 6.34011E+0 0E+0 -1.05548E+3 0E+0 0E+0
-
-1.000H+     + 1.000HSe-     = H2Se
-     log_k     3.850     
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:           14.3        #kJ/mol        #05OLI/NOL
-     -analytic 3.85E+0 0E+0 0E+0 0E+0 0E+0
-
-3.000H+     + 1.000AsO4-3     = H3(AsO4)
-     log_k    20.630     
-     delta_h  -14.360    #kJ/mol        
-     # Enthalpy of formation:           -902.5        #kJ/mol        #09RAN/FUG
-     -analytic 1.81142E+1 0E+0 7.50074E+2 0E+0 0E+0
-
-3.000H+     + 1.000Cit-3     = H3(Cit)
-     log_k    14.270     #05HUM/AND
-     delta_h  -3.600     #kJ/mol        
-     # Enthalpy of formation:           -1523.52        #kJ/mol        
-     -analytic 1.36393E+1 0E+0 1.88041E+2 0E+0 0E+0
-
-3.000H+     + 1.000Edta-4     = H3(Edta)-
-     log_k    21.190     #05HUM/AND
-     delta_h  -27.900    #kJ/mol        
-     # Enthalpy of formation:           -1732.7        #kJ/mol        
-     -analytic 1.63021E+1 0E+0 1.45732E+3 0E+0 0E+0
-
-3.000H+     + 1.000Nta-3     = H3(Nta)
-     log_k    15.330     #95AKR/BOU
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 1.533E+1 0E+0 0E+0 0E+0 0E+0
-
-1.000H+     + 1.000H2(PO4)-     = H3(PO4)
-     log_k     2.140     #92GRE/FUG
-     delta_h   8.480     #kJ/mol        #92GRE/FUG
-     # Enthalpy of formation:           -1294.12        #kJ/mol        
-     -analytic 3.62563E+0 0E+0 -4.42941E+2 0E+0 0E+0
-
-3.000H+     + 1.000Pyrophos-4     = H3(Pyrophos)-
-     log_k    18.300     #92GRE/FUG
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 1.83E+1 0E+0 0E+0 0E+0 0E+0
-
-- 1.000H+     + 1.000H4(SiO4)     = H3(SiO4)-
-     log_k    -9.840     #06BLA/PIA
-     delta_h  29.363     #kJ/mol        
-     # Enthalpy of formation:           -1431.831        #kJ/mol        
-     -analytic -4.69583E+0 0E+0 -1.53373E+3 0E+0 0E+0
-
-4.000H+     + 1.000Edta-4     = H4(Edta)
-     log_k    23.420     #05HUM/AND
-     delta_h  -26.000    #kJ/mol        
-     # Enthalpy of formation:           -1730.8        #kJ/mol        
-     -analytic 1.8865E+1 0E+0 1.35807E+3 0E+0 0E+0
-
-4.000H+     + 1.000Nta-3     = H4(Nta)+
-     log_k    16.130     #95AKR/BOU
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 1.613E+1 0E+0 0E+0 0E+0 0E+0
-
-4.000H+     + 1.000Pyrophos-4     = H4(Pyrophos)
-     log_k    19.300     #92GRE/FUG
-     delta_h   6.684     #kJ/mol        
-     # Enthalpy of formation:           -2280.21        #kJ/mol        #92GRE/FUG
-     -analytic 2.0471E+1 0E+0 -3.49129E+2 0E+0 0E+0
-
-5.000H+     + 1.000Edta-4     = H5(Edta)+
-     log_k    24.720     #05HUM/AND
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 2.472E+1 0E+0 0E+0 0E+0 0E+0
-
-6.000H+     + 1.000Edta-4     = H6(Edta)+2
-     log_k    24.220     #05HUM/AND
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 2.422E+1 0E+0 0E+0 0E+0 0E+0
-
-1.000H+     + 1.000Acetate-     = HAcetate
-     log_k     4.760     
-     delta_h   0.250     #kJ/mol        
-     # Enthalpy of formation:           -485.76        #kJ/mol        #82WAG/EVA
-     -analytic 4.8038E+0 0E+0 -1.30584E+1 0E+0 0E+0
-
-1.000H+     + 2.000B(OH)4-     - 4.000H2O     = HB2O4-
-     log_k     9.170     #97CRO
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 9.17E+0 0E+0 0E+0 0E+0 0E+0
-
-1.000H+     + 1.000CO3-2     = HCO3-
-     log_k    10.330     
-     delta_h  -14.700    #kJ/mol        
-     # Enthalpy of formation:           -689.93        #kJ/mol        #89COX/WAG
-     -analytic 7.75467E+0 0E+0 7.67833E+2 0E+0 0E+0
-
-1.000H+     + 1.000Cl-     = HCl
-     log_k    -0.710     #97TAG/ZOT
-     delta_h  -12.298    #kJ/mol        
-     # Enthalpy of formation:           -179.378        #kJ/mol        
-     -analytic -2.86451E+0 0E+0 6.42368E+2 0E+0 0E+0
-
-1.000H+     + 1.000CrO4-2     = HCrO4-
-     log_k     6.520     #87PAL/WES, 04CHI
-     delta_h   6.016     #kJ/mol        
-     # Enthalpy of formation:           -872.984        #kJ/mol        
-     -analytic 7.57396E+0 0E+0 -3.14237E+2 0E+0 0E+0
-
-1.000H+     + 1.000H2(PO4)-     + 1.000CrO4-2     - 1.000H2O     = HCrPO7-2
-     log_k     6.370     
-     delta_h  -36.390    #kJ/mol        
-     # Enthalpy of formation:           -1932.16        #kJ/mol        #76DEL/HEP
-     -analytic -5.24498E-3 0E+0 1.90078E+3 0E+0 0E+0
-
-1.000H+     + 1.000MoO4-2     = HMoO4-
-     log_k     4.110     #68SAS/SIL, 64AVE/ANA
-     delta_h  58.576     #kJ/mol        #68ARN/SZI in 76BAE/MES
-     # Enthalpy of formation:           -938.424        #kJ/mol        
-     -analytic 1.43721E+1 0E+0 -3.05963E+3 0E+0 0E+0
-
-- 1.000H+     + 1.000H2(PO4)-     = HPO4-2
-     log_k    -7.210     
-     delta_h   3.600     #kJ/mol        
-     # Enthalpy of formation:           -1299        #kJ/mol        #89COX/WAG
-     -analytic -6.57931E+0 0E+0 -1.88041E+2 0E+0 0E+0
-
-1.000H+     + 1.000Phthalat-2     = HPhthalat-
-     log_k     5.340     #10RIC/SAB1
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 5.34E+0 0E+0 0E+0 0E+0 0E+0
-
-1.000H+     + 1.000S2O4-2     = HS2O4-
-     log_k     2.500     #04CHI
-     delta_h   3.834     #kJ/mol        
-     # Enthalpy of formation:           -749.666        #kJ/mol        
-     -analytic 3.17169E+0 0E+0 -2.00263E+2 0E+0 0E+0
-
-1.000H+     + 1.000SO4-2     + 0.500O2     = HSO5-
-     log_k   -17.220     
-     delta_h  139.777    #kJ/mol        
-     # Enthalpy of formation:           -775.63        #kJ/mol        #88SHO/HEL
-     -analytic 7.26784E+0 0E+0 -7.30105E+3 0E+0 0E+0
-
-4.000CO3-2     + 1.000Hf+4     = Hf(CO3)4-4
-     log_k    42.900     #analogy with Zr
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 4.29E+1 0E+0 0E+0 0E+0 0E+0
-
-2.000NO3-     + 1.000Hf+4     = Hf(NO3)2+2
-     log_k     2.490     #65DES/KHO recalculated
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 2.49E+0 0E+0 0E+0 0E+0 0E+0
-
-- 1.000H+     + 1.000Hf+4     + 1.000H2O     = Hf(OH)+3
-     log_k    -0.200     #01RAI/XIA
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic -2E-1 0E+0 0E+0 0E+0 0E+0
-
-- 4.000H+     + 1.000Hf+4     + 4.000H2O     = Hf(OH)4
-     log_k   -11.200     #01RAI/XIA
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic -1.12E+1 0E+0 0E+0 0E+0 0E+0
-
-- 5.000H+     + 1.000Hf+4     + 5.000H2O     = Hf(OH)5-
-     log_k   -20.300     #01RAI/XIA
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic -2.03E+1 0E+0 0E+0 0E+0 0E+0
-
-- 6.000H+     + 1.000Hf+4     + 6.000H2O     = Hf(OH)6-2
-     log_k   -32.800     #01RAI/XIA
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic -3.28E+1 0E+0 0E+0 0E+0 0E+0
-
-2.000SO4-2     + 1.000Hf+4     = Hf(SO4)2
-     log_k    10.110     #65DES/KHO recalculated
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 1.011E+1 0E+0 0E+0 0E+0 0E+0
-
-1.000Br-     + 1.000Hf+4     = HfBr+3
-     log_k     0.380     #67HAL/POH recalculated
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 3.8E-1 0E+0 0E+0 0E+0 0E+0
-
-1.000Cl-     + 1.000Hf+4     = HfCl+3
-     log_k     2.200     #65DES/KHO and others recalculated
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 2.2E+0 0E+0 0E+0 0E+0 0E+0
-
-2.000Cl-     + 1.000Hf+4     = HfCl2+2
-     log_k     2.050     #65DES/KHO and others recalculated
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 2.05E+0 0E+0 0E+0 0E+0 0E+0
-
-1.000F-     + 1.000Hf+4     = HfF+3
-     log_k     9.290     #05SAW/THA and others recalculated
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 9.29E+0 0E+0 0E+0 0E+0 0E+0
-
-2.000F-     + 1.000Hf+4     = HfF2+2
-     log_k    17.850     #05SAW/THA and others recalculated
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 1.785E+1 0E+0 0E+0 0E+0 0E+0
-
-3.000F-     + 1.000Hf+4     = HfF3+
-     log_k    25.080     #05SAW/THA and others recalculated
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 2.508E+1 0E+0 0E+0 0E+0 0E+0
-
-4.000F-     + 1.000Hf+4     = HfF4
-     log_k    31.410     #05SAW/THA and others recalculated
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 3.141E+1 0E+0 0E+0 0E+0 0E+0
-
-1.000I-     + 1.000Hf+4     = HfI+3
-     log_k     0.020     #67HAL/POH recalculated
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 2E-2 0E+0 0E+0 0E+0 0E+0
-
-1.000NO3-     + 1.000Hf+4     = HfNO3+3
-     log_k     1.850     #65DES/KHO 69HAL/SMO recalculated
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 1.85E+0 0E+0 0E+0 0E+0 0E+0
-
-1.000SO4-2     + 1.000Hf+4     = HfSO4+2
-     log_k     6.060     #65DES/KHO recalculated
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 6.06E+0 0E+0 0E+0 0E+0 0E+0
-
-1.000Hg+2     + 2.000H+     + 2.000Cn-     + 2.000HSe-     - 2.000H2O     + 1.000O2     = Hg(SeCn)2
-     log_k   134.330     
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 1.3433E+2 0E+0 0E+0 0E+0 0E+0
-
-1.000Hg+2     + 3.000H+     + 3.000Cn-     + 3.000HSe-     - 3.000H2O     + 1.500O2     = Hg(SeCn)3-
-     log_k   194.850     
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 1.9485E+2 0E+0 0E+0 0E+0 0E+0
-
-1.000Hg+2     + 4.000H+     + 4.000Cn-     + 4.000HSe-     - 4.000H2O     + 2.000O2     = Hg(SeCn)4-2
-     log_k   253.370     
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 2.5337E+2 0E+0 0E+0 0E+0 0E+0
-
-1.000Hg+2     + 2.000SeO3-2     = Hg(SeO3)2-2
-     log_k    14.850     #05OLI/NOL
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 1.485E+1 0E+0 0E+0 0E+0 0E+0
-
-1.000Hg+2     - 1.000H+     + 1.000HSe-     = HgSe
-     log_k    37.590     
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 3.759E+1 0E+0 0E+0 0E+0 0E+0
-
-1.000Hg+2     - 2.000H+     + 2.000HSe-     = HgSe2-2
-     log_k    32.630     
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 3.263E+1 0E+0 0E+0 0E+0 0E+0
-
-1.000Ho+3     + 1.000CO3-2     = Ho(CO3)+
-     log_k     8.000     #95SPA/BRU
-     delta_h  168.562    #kJ/mol        
-     # Enthalpy of formation:           -1213.71        #kJ/mol        
-     -analytic 3.75308E+1 0E+0 -8.80459E+3 0E+0 0E+0
-
-1.000Ho+3     + 2.000CO3-2     = Ho(CO3)2-
-     log_k    13.300     #95SPA/BRU
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 1.33E+1 0E+0 0E+0 0E+0 0E+0
-
-1.000Ho+3     + 3.000CO3-2     = Ho(CO3)3-3
-     log_k    14.800     #05VER/VIT2
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 1.48E+1 0E+0 0E+0 0E+0 0E+0
-
-1.000Ho+3     + 1.000H2(PO4)-     = Ho(H2PO4)+2
-     log_k     2.300     #95SPA/BRU
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 2.3E+0 0E+0 0E+0 0E+0 0E+0
-
-1.000H+     + 1.000Ho+3     + 1.000CO3-2     = Ho(HCO3)+2
-     log_k    12.500     #95SPA/BRU
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 1.25E+1 0E+0 0E+0 0E+0 0E+0
-
-- 1.000H+     + 1.000Ho+3     + 1.000H2(PO4)-     = Ho(HPO4)+
-     log_k    -1.410     #95SPA/BRU
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic -1.41E+0 0E+0 0E+0 0E+0 0E+0
-
-- 2.000H+     + 1.000Ho+3     + 2.000H2(PO4)-     = Ho(HPO4)2-
-     log_k    -4.520     #95SPA/BRU
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic -4.52E+0 0E+0 0E+0 0E+0 0E+0
-
-1.000Ho+3     + 1.000NO3-     = Ho(NO3)+2
-     log_k     0.500     #95SPA/BRU
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 5E-1 0E+0 0E+0 0E+0 0E+0
-
-- 1.000H+     + 1.000Ho+3     + 1.000H2O     = Ho(OH)+2
-     log_k    -7.900     #95SPA/BRU
-     delta_h  79.900     #kJ/mol        
-     # Enthalpy of formation:           -912.972        #kJ/mol        
-     -analytic 6.09786E+0 0E+0 -4.17346E+3 0E+0 0E+0
-
-- 2.000H+     + 1.000Ho+3     + 2.000H2O     = Ho(OH)2+
-     log_k   -15.700     #07NEC/ALT2
-     delta_h  143.846    #kJ/mol        
-     # Enthalpy of formation:           -1134.856        #kJ/mol        
-     -analytic 9.5007E+0 0E+0 -7.51359E+3 0E+0 0E+0
-
-- 3.000H+     + 1.000Ho+3     + 3.000H2O     = Ho(OH)3
-     log_k   -26.200     #07NEC/ALT2
-     delta_h  226.067    #kJ/mol        
-     # Enthalpy of formation:           -1338.465        #kJ/mol        
-     -analytic 1.34052E+1 0E+0 -1.18083E+4 0E+0 0E+0
-
-- 4.000H+     + 1.000Ho+3     + 4.000H2O     = Ho(OH)4-
-     log_k   -40.700     #07NEC/ALT2
-     delta_h  295.822    #kJ/mol        
-     # Enthalpy of formation:           -1554.54        #kJ/mol        
-     -analytic 1.11257E+1 0E+0 -1.54518E+4 0E+0 0E+0
-
-- 2.000H+     + 1.000Ho+3     + 1.000H2(PO4)-     = Ho(PO4)
-     log_k    -6.960     #95SPA/BRU
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic -6.96E+0 0E+0 0E+0 0E+0 0E+0
-
-- 4.000H+     + 1.000Ho+3     + 2.000H2(PO4)-     = Ho(PO4)2-3
-     log_k   -17.820     #95SPA/BRU
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic -1.782E+1 0E+0 0E+0 0E+0 0E+0
-
-1.000Ho+3     + 1.000SO4-2     = Ho(SO4)+
-     log_k     3.400     #95SPA/BRU
-     delta_h  15.387     #kJ/mol        
-     # Enthalpy of formation:           -1600.995        #kJ/mol        
-     -analytic 6.09568E+0 0E+0 -8.03718E+2 0E+0 0E+0
-
-1.000Ho+3     + 2.000SO4-2     = Ho(SO4)2-
-     log_k     4.900     #95SPA/BRU
-     delta_h  23.670     #kJ/mol        
-     # Enthalpy of formation:           -2502.052        #kJ/mol        
-     -analytic 9.0468E+0 0E+0 -1.23637E+3 0E+0 0E+0
-
-1.000Ho+3     + 1.000Cl-     = HoCl+2
-     log_k     0.740     #Original data from 01LUO/BYR and 04LUO/BYR
-     delta_h  22.013     #kJ/mol        
-     # Enthalpy of formation:           -852.109        #kJ/mol        
-     -analytic 4.59651E+0 0E+0 -1.14982E+3 0E+0 0E+0
-
-1.000Ho+3     + 2.000Cl-     = HoCl2+
-     log_k    -0.290     #81TUR/WHI
-     delta_h  36.300     #kJ/mol        
-     # Enthalpy of formation:           -1004.902        #kJ/mol        
-     -analytic 6.06948E+0 0E+0 -1.89608E+3 0E+0 0E+0
-
-1.000Ho+3     + 1.000F-     = HoF+2
-     log_k     4.330     #07LUO/BYR
-     delta_h  25.761     #kJ/mol        
-     # Enthalpy of formation:           -1016.631        #kJ/mol        
-     -analytic 8.84313E+0 0E+0 -1.34559E+3 0E+0 0E+0
-
-1.000Ho+3     + 2.000F-     = HoF2+
-     log_k     6.520     #Original data from 99SCH/BYR and 04LUO/BYR
-     delta_h  21.110     #kJ/mol        #04LUO/MIL
-     # Enthalpy of formation:           -1356.632        #kJ/mol        
-     -analytic 1.02183E+1 0E+0 -1.10265E+3 0E+0 0E+0
-
-- 1.000H+     + 1.000Ho+3     + 1.000H4(SiO4)     = HoSiO(OH)3+2
-     log_k    -2.620     #Original data from 07THA/SIN and 96JEN/CHO1
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic -2.62E+0 0E+0 0E+0 0E+0 0E+0
-
-3.000I-     - 1.000H2O     + 2.000H+     + 0.500O2     = I3-
-     log_k    24.820     
-     delta_h -160.886    #kJ/mol        
-     # Enthalpy of formation:           -51.463        #kJ/mol        
-     -analytic -3.36598E+0 0E+0 8.40365E+3 0E+0 0E+0
-
-2.000Cl-     + 1.000I-     - 1.000H2O     + 2.000H+     + 0.500O2     = ICl2-
-     log_k    16.190     #96FAL/REA
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 1.619E+1 0E+0 0E+0 0E+0 0E+0
-
-1.000I-     + 0.500O2     = IO-
-     log_k    -1.010     #96FAL/REA
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic -1.01E+0 0E+0 0E+0 0E+0 0E+0
-
-1.000I-     + 2.000O2     = IO4-
-     log_k     6.980     
-     delta_h  -70.413    #kJ/mol        
-     # Enthalpy of formation:           -151.461        #kJ/mol        
-     -analytic -5.35581E+0 0E+0 3.67792E+3 0E+0 0E+0
-
-1.000K+     + 1.000Edta-4     = K(Edta)-3
-     log_k     1.800     #05HUM/AND
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 1.8E+0 0E+0 0E+0 0E+0 0E+0
-
-1.000K+     + 1.000H+     + 1.000Nta-3     = K(HNta)-
-     log_k    10.300     #95AKR/BOU
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 1.03E+1 0E+0 0E+0 0E+0 0E+0
-
-1.000K+     - 1.000H+     + 1.000H2(PO4)-     = K(HPO4)-
-     log_k    -6.400     #97MAR/SMI
-     delta_h  31.589     #kJ/mol        #97MAR/SMI
-     # Enthalpy of formation:           -1523.151        #kJ/mol        
-     -analytic -8.65853E-1 0E+0 -1.65001E+3 0E+0 0E+0
-
-1.000K+     + 1.000IO3-     = K(IO3)
-     log_k     0.020     #estimation NEA87     08/2/95
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 2E-2 0E+0 0E+0 0E+0 0E+0
-
-1.000K+     + 1.000Nta-3     = K(Nta)-2
-     log_k     1.300     #95AKR/BOU
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 1.3E+0 0E+0 0E+0 0E+0 0E+0
-
-1.000K+     + 1.000Pyrophos-4     = K(Pyrophos)-3
-     log_k     2.100     #76MAR/SMI
-     delta_h   7.113     #kJ/mol        #76MAR/SMI
-     # Enthalpy of formation:           -2531.921        #kJ/mol        
-     -analytic 3.34614E+0 0E+0 -3.71537E+2 0E+0 0E+0
-
-1.000K+     + 1.000Al+3     - 4.000H+     + 4.000H2O     = KAl(OH)4
-     log_k   -24.220     
-     delta_h  211.675    #kJ/mol        
-     # Enthalpy of formation:           -1722.185        #kJ/mol        #97POK/HEL2
-     -analytic 1.28638E+1 0E+0 -1.10565E+4 0E+0 0E+0
-
-1.000K+     + 1.000H2(PO4)-     = KH2PO4
-     log_k     0.440     #97MAR/SMI
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 4.4E-1 0E+0 0E+0 0E+0 0E+0
-
-1.000K+     + 1.000I-     = KI
-     log_k    -1.570     #estimation NEA87     08/2/95
-     delta_h   9.011     #kJ/mol        
-     # Enthalpy of formation:           -299.909        #kJ/mol        
-     -analytic 8.65712E-3 0E+0 -4.70677E+2 0E+0 0E+0
-
-1.000K+     - 2.000H+     + 1.000H2(PO4)-     = KPO4-2
-     log_k   -18.260     #97MAR/SMI
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic -1.826E+1 0E+0 0E+0 0E+0 0E+0
-
-1.000Mg+2     + 1.000CO3-2     = Mg(CO3)
-     log_k     2.980     #97SVE/SHO
-     delta_h   8.804     #kJ/mol        
-     # Enthalpy of formation:           -1133.426        #kJ/mol        
-     -analytic 4.52239E+0 0E+0 -4.59864E+2 0E+0 0E+0
-
-1.000Mg+2     + 1.000Cit-3     = Mg(Cit)-
-     log_k     4.810     #05HUM/AND
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 4.81E+0 0E+0 0E+0 0E+0 0E+0
-
-1.000Mg+2     + 1.000Edta-4     = Mg(Edta)-2
-     log_k    10.900     #05HUM/AND
-     delta_h  19.800     #kJ/mol        
-     # Enthalpy of formation:           -2152        #kJ/mol        
-     -analytic 1.43688E+1 0E+0 -1.03422E+3 0E+0 0E+0
-
-1.000Mg+2     + 2.000H+     + 1.000Cit-3     = Mg(H2Cit)+
-     log_k    12.450     #05HUM/AND
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 1.245E+1 0E+0 0E+0 0E+0 0E+0
-
-1.000Mg+2     + 1.000H2(PO4)-     = Mg(H2PO4)+
-     log_k     1.170     #81TUR/WHI
-     delta_h  13.514     #kJ/mol        #96BOU1
-     # Enthalpy of formation:           -1756.086        #kJ/mol        
-     -analytic 3.53755E+0 0E+0 -7.05884E+2 0E+0 0E+0
-
-1.000Mg+2     - 1.000H+     + 1.000H4(SiO4)     = Mg(H3SiO4)+
-     log_k    -8.580     #97SVE/SHO
-     delta_h  27.114     #kJ/mol        
-     # Enthalpy of formation:           -1901.08        #kJ/mol        
-     -analytic -3.82984E+0 0E+0 -1.41626E+3 0E+0 0E+0
-
-1.000Mg+2     + 1.000H+     + 1.000CO3-2     = Mg(HCO3)+
-     log_k    11.370     #95SHO/KOR
-     delta_h  -12.859    #kJ/mol        
-     # Enthalpy of formation:           -1155.089        #kJ/mol        
-     -analytic 9.1172E+0 0E+0 6.71671E+2 0E+0 0E+0
-
-1.000Mg+2     + 1.000H+     + 1.000Cit-3     = Mg(HCit)
-     log_k     8.960     #05HUM/AND
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 8.96E+0 0E+0 0E+0 0E+0 0E+0
-
-1.000Mg+2     + 1.000H+     + 1.000Edta-4     = Mg(HEdta)-
-     log_k    15.400     #05HUM/AND
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 1.54E+1 0E+0 0E+0 0E+0 0E+0
-
-1.000Mg+2     + 1.000H+     + 1.000Malonate-2     = Mg(HMalonate)+
-     log_k     7.050     #13GRI/CAM
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 7.05E+0 0E+0 0E+0 0E+0 0E+0
-
-1.000Mg+2     - 1.000H+     + 1.000H2(PO4)-     = Mg(HPO4)
-     log_k    -4.300     #76SMI/MAR
-     delta_h  16.152     #kJ/mol        #76SMI/MAR
-     # Enthalpy of formation:           -1753.448        #kJ/mol        
-     -analytic -1.4703E+0 0E+0 -8.43676E+2 0E+0 0E+0
-
-1.000Mg+2     + 1.000H+     + 1.000Succinat-2     = Mg(HSuccinat)+
-     log_k     6.720     #13GRI/CAM
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 6.72E+0 0E+0 0E+0 0E+0 0E+0
-
-1.000Mg+2     + 1.000IO3-     = Mg(IO3)+
-     log_k     0.700     #estimation NEA87     08/2/95 ;
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 7E-1 0E+0 0E+0 0E+0 0E+0
-
-1.000Mg+2     + 1.000Malonate-2     = Mg(Malonate)
-     log_k     2.860     #76KLA/OST
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 2.86E+0 0E+0 0E+0 0E+0 0E+0
-
-1.000Mg+2     + 1.000NH3     = Mg(NH3)+2
-     log_k     0.100     #NAGRA, TR 91-18; F.J. PEARSON, U. BERNER, W. HUMMEL; Nagra thermochemical data base, supplemental data 05/92
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:           -548.148        #kJ/mol        
-     -analytic 1E-1 0E+0 0E+0 0E+0 0E+0
-
-1.000Mg+2     + 3.000NH3     = Mg(NH3)3+2
-     log_k    -0.300     #NAGRA, TR 91-18; F.J. PEARSON, U. BERNER, W. HUMMEL; Nagra thermochemical data base, supplemental data 05/92
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:           -710.444        #kJ/mol        
-     -analytic -3E-1 0E+0 0E+0 0E+0 0E+0
-
-1.000Mg+2     + 4.000NH3     = Mg(NH3)4+2
-     log_k    -1.000     #NAGRA, TR 91-18; F.J. PEARSON, U. BERNER, W. HUMMEL; Nagra thermochemical data base, supplemental data 05/92
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:           -791.592        #kJ/mol        
-     -analytic -1E+0 0E+0 0E+0 0E+0 0E+0
-
-1.000Mg+2     + 1.000Nta-3     = Mg(Nta)-
-     log_k     6.790     #95AKR/BOU
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 6.79E+0 0E+0 0E+0 0E+0 0E+0
-
-1.000Mg+2     - 1.000H+     + 1.000H2O     = Mg(OH)+
-     log_k   -11.680     #97SHO/SAS2
-     delta_h  62.835     #kJ/mol        
-     # Enthalpy of formation:           -689.995        #kJ/mol        
-     -analytic -6.71797E-1 0E+0 -3.2821E+3 0E+0 0E+0
-
-1.000Mg+2     + 1.000Ox-2     = Mg(Ox)
-     log_k     3.560     #05HUM/AND
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 3.56E+0 0E+0 0E+0 0E+0 0E+0
-
-1.000Mg+2     + 2.000Ox-2     = Mg(Ox)2-2
-     log_k     5.170     #05HUM/AND
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 5.17E+0 0E+0 0E+0 0E+0 0E+0
-
-1.000Mg+2     - 2.000H+     + 1.000H2(PO4)-     = Mg(PO4)-
-     log_k   -14.710     #81TUR/WHI
-     delta_h  31.170     #kJ/mol        #96BOU1
-     # Enthalpy of formation:           -1738.43        #kJ/mol        
-     -analytic -9.24926E+0 0E+0 -1.62812E+3 0E+0 0E+0
-
-1.000Mg+2     + 1.000Pyrophos-4     = Mg(Pyrophos)-2
-     log_k     7.200     #76SMI/MAR
-     delta_h  12.542     #kJ/mol        
-     # Enthalpy of formation:           -2741.352        #kJ/mol        
-     -analytic 9.39726E+0 0E+0 -6.55113E+2 0E+0 0E+0
-
-1.000Mg+2     + 1.000S2O3-2     = Mg(S2O3)
-     log_k     1.820     #76SMI/MAR
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 1.82E+0 0E+0 0E+0 0E+0 0E+0
-
-1.000Mg+2     + 1.000SO4-2     = Mg(SO4)
-     log_k     2.230     #76SMI/MAR
-     delta_h   5.858     #kJ/mol        #76SMI/MAR
-     # Enthalpy of formation:           -1370.482        #kJ/mol        
-     -analytic 3.25628E+0 0E+0 -3.05984E+2 0E+0 0E+0
-
-1.000Mg+2     + 1.000SeO4-2     = Mg(SeO4)
-     log_k     2.200     #05OLI/NOL
-     delta_h  -6.614     #kJ/mol        
-     # Enthalpy of formation:           -1077.114        #kJ/mol        
-     -analytic 1.04128E+0 0E+0 3.45473E+2 0E+0 0E+0
-
-1.000Mg+2     + 1.000Succinat-2     = Mg(Succinat)
-     log_k     2.270     #13GRI/CAM
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 2.27E+0 0E+0 0E+0 0E+0 0E+0
-
-4.000Mg+2     - 4.000H+     + 4.000H2O     = Mg4(OH)4+4
-     log_k   -39.750     #76BAE/MES
-     delta_h  229.186    #kJ/mol        
-     # Enthalpy of formation:           -2782.134        #kJ/mol        
-     -analytic 4.01605E-1 0E+0 -1.19712E+4 0E+0 0E+0
-
-1.000Mg+2     + 1.000B(OH)4-     = MgB(OH)4+
-     log_k     1.600     #97CRO
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 1.6E+0 0E+0 0E+0 0E+0 0E+0
-
-1.000Mg+2     + 1.000Br-     = MgBr+
-     log_k    -0.140     #88CHA/NEW
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic -1.4E-1 0E+0 0E+0 0E+0 0E+0
-
-1.000Mg+2     + 1.000Cl-     = MgCl+
-     log_k     0.350     #96BOU1
-     delta_h  -1.729     #kJ/mol        
-     # Enthalpy of formation:           -635.809        #kJ/mol        
-     -analytic 4.70926E-2 0E+0 9.03118E+1 0E+0 0E+0
-
-1.000Mg+2     + 1.000F-     = MgF+
-     log_k     1.800     #ANDRA, CRP OHEM 95.002, X. BOURBON, janvier1996; Sélection de données thermodynamiques afférentes aux corrections de Température sur les principaux équilibres chimiques en milieu naturel
-     delta_h  13.389     #kJ/mol        
-     # Enthalpy of formation:           -788.961        #kJ/mol        
-     -analytic 4.14565E+0 0E+0 -6.99355E+2 0E+0 0E+0
-
-1.000Mg+2     + 1.000I-     = MgI+
-     log_k     0.180     #estimation NEA87     08/2/95
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 1.8E-1 0E+0 0E+0 0E+0 0E+0
-
-1.000Mg+2     + 2.000I-     = MgI2
-     log_k     0.030     #estimation NEA87     08/2/95 ;
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 3E-2 0E+0 0E+0 0E+0 0E+0
-
-1.000Mn+2     + 1.000CO3-2     = Mn(CO3)
-     log_k     6.500     #96FAL/REA
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 6.5E+0 0E+0 0E+0 0E+0 0E+0
-
-1.000Mn+2     + 1.000H+     + 1.000CO3-2     = Mn(HCO3)+
-     log_k    11.610     #95CHI
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 1.161E+1 0E+0 0E+0 0E+0 0E+0
-
-1.000Mn+2     - 1.000H+     + 1.000H2(PO4)-     = Mn(HPO4)
-     log_k    -3.260     #96FAL/REA
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic -3.26E+0 0E+0 0E+0 0E+0 0E+0
-
-1.000Mn+2     - 2.000H+     + 2.000H2(PO4)-     = Mn(HPO4)2-2
-     log_k    -9.120     #96FAL/REA
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic -9.12E+0 0E+0 0E+0 0E+0 0E+0
-
-1.000Mn+2     + 1.000IO3-     = Mn(IO3)+
-     log_k     0.840     #estimation NEA87     08/2/95
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 8.4E-1 0E+0 0E+0 0E+0 0E+0
-
-1.000Mn+2     + 2.000IO3-     = Mn(IO3)2
-     log_k     0.130     #estimation NEA87     08/2/95
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 1.3E-1 0E+0 0E+0 0E+0 0E+0
-
-1.000Mn+2     + 1.000NH3     = Mn(NH3)+2
-     log_k     0.700     #88CHA/NEW
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 7E-1 0E+0 0E+0 0E+0 0E+0
-
-1.000Mn+2     + 2.000NH3     = Mn(NH3)2+2
-     log_k     1.200     #88CHA/NEW
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 1.2E+0 0E+0 0E+0 0E+0 0E+0
-
-1.000Mn+2     + 1.000NO3-     = Mn(NO3)+
-     log_k     0.160     #96FAL/REA
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 1.6E-1 0E+0 0E+0 0E+0 0E+0
-
-1.000Mn+2     + 2.000NO3-     = Mn(NO3)2
-     log_k     0.500     #96FAL/REA
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 5E-1 0E+0 0E+0 0E+0 0E+0
-
-1.000Mn+2     - 1.000H+     + 1.000H2O     = Mn(OH)+
-     log_k   -10.590     #95CHI
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic -1.059E+1 0E+0 0E+0 0E+0 0E+0
-
-1.000Mn+2     - 2.000H+     + 2.000H2O     = Mn(OH)2
-     log_k   -22.200     #95CHI
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic -2.22E+1 0E+0 0E+0 0E+0 0E+0
-
-1.000Mn+2     - 3.000H+     + 3.000H2O     = Mn(OH)3-
-     log_k   -34.800     #95CHI
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic -3.48E+1 0E+0 0E+0 0E+0 0E+0
-
-1.000Mn+2     - 4.000H+     + 4.000H2O     = Mn(OH)4-2
-     log_k   -48.300     #NAGRA, TR 91-18; F.J. PEARSON, U. BERNER, W. HUMMEL; Nagra thermochemical data base, supplemental data 05/91PEA/BER 11891 EN ; Nagra TR 91-18 (mai 1992, Hatches 3.0) (provient de la base 0391 MINEQL- PSY)
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic -4.83E+1 0E+0 0E+0 0E+0 0E+0
-
-1.000Mn+2     + 1.000Pyrophos-4     = Mn(Pyrophos)-2
-     log_k     6.000     #88CHA/NEW
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 6E+0 0E+0 0E+0 0E+0 0E+0
-
-1.000Mn+2     + 1.000S2O3-2     = Mn(S2O3)
-     log_k     1.900     #88CHA/NEW
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 1.9E+0 0E+0 0E+0 0E+0 0E+0
-
-1.000Mn+2     + 1.000SO4-2     = Mn(SO4)
-     log_k     2.250     #95CHI
-     delta_h  14.100     #kJ/mol        
-     # Enthalpy of formation:           -1115.99        #kJ/mol        
-     -analytic 4.72021E+0 0E+0 -7.36493E+2 0E+0 0E+0
-
-1.000Mn+2     + 1.000Scn-     = Mn(Scn)+
-     log_k     1.400     #88CHA/NEW
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 1.4E+0 0E+0 0E+0 0E+0 0E+0
-
-1.000Mn+2     + 1.000SeO4-2     = Mn(SeO4)
-     log_k     2.430     #05OLI/NOL
-     delta_h  -1.282     #kJ/mol        
-     # Enthalpy of formation:           -825.582        #kJ/mol        
-     -analytic 2.2054E+0 0E+0 6.69634E+1 0E+0 0E+0
-
-1.000Mn+2     - 0.500H2O     + 1.000H+     + 0.250O2     = Mn+3
-     log_k    -4.015     #96FAL/REA
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic -4.015E+0 0E+0 0E+0 0E+0 0E+0
-
-2.000Mn+2     - 1.000H+     + 1.000H2O     = Mn2(OH)+3
-     log_k   -10.100     #96FAL/REA
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic -1.01E+1 0E+0 0E+0 0E+0 0E+0
-
-2.000Mn+2     - 3.000H+     + 3.000H2O     = Mn2(OH)3+
-     log_k   -24.900     #96FAL/REA
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic -2.49E+1 0E+0 0E+0 0E+0 0E+0
-
-1.000Mn+2     + 1.000Br-     = MnBr+
-     log_k     0.130     #88CHA/NEW
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 1.3E-1 0E+0 0E+0 0E+0 0E+0
-
-1.000Mn+2     + 1.000Cl-     = MnCl+
-     log_k     0.300     
-     delta_h  18.466     #kJ/mol        
-     # Enthalpy of formation:           -369.364        #kJ/mol        
-     -analytic 3.5351E+0 0E+0 -9.64545E+2 0E+0 0E+0
-
-1.000Mn+2     + 2.000Cl-     = MnCl2
-     log_k     0.250     #NAGRA, TR 91-18; F.J. PEARSON, U. BERNER, W. HUMMEL; Nagra thermochemical data base, supplemental data 05/92 (provient de la base 0391 MINEQL- PSY)
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 2.5E-1 0E+0 0E+0 0E+0 0E+0
-
-1.000Mn+2     + 3.000Cl-     = MnCl3-
-     log_k    -0.310     #NAGRA, TR 91-18; F.J. PEARSON, U. BERNER, W. HUMMEL; Nagra thermochemical data base, supplemental data 05/92 (provient de la base 0391 MINEQL- PSY)
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic -3.1E-1 0E+0 0E+0 0E+0 0E+0
-
-1.000Mn+2     + 1.000F-     = MnF+
-     log_k     0.850     #96FAL/REA
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 8.5E-1 0E+0 0E+0 0E+0 0E+0
-
-1.000Mn+2     + 2.000F-     = MnF2
-     log_k     9.040     #88CHA/NEW
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 9.04E+0 0E+0 0E+0 0E+0 0E+0
-
-1.000Mn+2     + 3.000F-     = MnF3-
-     log_k    11.640     #88CHA/NEW
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 1.164E+1 0E+0 0E+0 0E+0 0E+0
-
-1.000Mn+2     + 4.000F-     = MnF4-2
-     log_k    13.400     #88CHA/NEW
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 1.34E+1 0E+0 0E+0 0E+0 0E+0
-
-1.000Mn+2     + 5.000F-     = MnF5-3
-     log_k    14.700     #88CHA/NEW
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 1.47E+1 0E+0 0E+0 0E+0 0E+0
-
-1.000Mn+2     + 6.000F-     = MnF6-4
-     log_k    15.500     #88CHA/NEW
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 1.55E+1 0E+0 0E+0 0E+0 0E+0
-
-1.000Mn+2     + 1.000I-     = MnI+
-     log_k     0.230     #estimation NEA87     08/2/95
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 2.3E-1 0E+0 0E+0 0E+0 0E+0
-
-1.000Mn+2     - 3.000H+     + 1.500H2O     + 1.250O2     = MnO4-
-     log_k   -20.305     #NAGRA, TR 91-18; F.J. PEARSON, U. BERNER, W. HUMMEL; Nagra thermochemical data base, supplemental data 05/92
-     delta_h  123.253    #kJ/mol        
-     # Enthalpy of formation:           -541.41        #kJ/mol        
-     -analytic 1.28788E+0 0E+0 -6.43792E+3 0E+0 0E+0
-
-1.000Mn+2     - 4.000H+     + 2.000H2O     + 1.000O2     = MnO4-2
-     log_k   -32.420     #NAGRA, TR 91-18; F.J. PEARSON, U. BERNER, W. HUMMEL; Nagra thermochemical data base, supplemental data 05/92
-     delta_h  151.840    #kJ/mol        
-     # Enthalpy of formation:           -652.704        #kJ/mol        
-     -analytic -5.81881E+0 0E+0 -7.93114E+3 0E+0 0E+0
-
-1.000Mn+2     - 5.000H+     + 2.500H2O     + 0.750O2     = MnO4-3
-     log_k   -48.515     #96FAL/REA
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic -4.8515E+1 0E+0 0E+0 0E+0 0E+0
-
-5.000H+     + 1.000MoO4-2     - 2.500H2O     - 0.750O2     = Mo+3
-     log_k   -42.725     #68SAS/SIL
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic -4.2725E+1 0E+0 0E+0 0E+0 0E+0
-
-34.000H+     + 19.000MoO4-2     - 17.000H2O     = Mo19O59-4
-     log_k   196.300     #68SAS/SIL
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 1.963E+2 0E+0 0E+0 0E+0 0E+0
-
-5.000H+     + 2.000MoO4-2     - 2.000H2O     = Mo2O5(OH)+
-     log_k    19.000     #68SAS/SIL
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 1.9E+1 0E+0 0E+0 0E+0 0E+0
-
-11.000H+     + 7.000MoO4-2     - 4.000H2O     = Mo7O21(OH)3-3
-     log_k    66.480     #68SAS/SIL, 64AVE/ANA
-     delta_h -222.589    #kJ/mol        #68ARN/SZI in 76BAE/MES
-     # Enthalpy of formation:           -6058.269        #kJ/mol        
-     -analytic 2.74841E+1 0E+0 1.16266E+4 0E+0 0E+0
-
-10.000H+     + 7.000MoO4-2     - 4.000H2O     = Mo7O22(OH)2-4
-     log_k    62.710     #68SAS/SIL, 64AVE/ANA
-     delta_h -220.079    #kJ/mol        #68ARN/SZI in 76BAE/MES
-     # Enthalpy of formation:           -6055.759        #kJ/mol        
-     -analytic 2.41539E+1 0E+0 1.14955E+4 0E+0 0E+0
-
-9.000H+     + 7.000MoO4-2     - 4.000H2O     = Mo7O23(OH)-5
-     log_k    57.210     #68SAS/SIL, 64AVE/ANA
-     delta_h -223.426    #kJ/mol        #68ARN/SZI in 76BAE/MES
-     # Enthalpy of formation:           -6059.106        #kJ/mol        
-     -analytic 1.80675E+1 0E+0 1.16703E+4 0E+0 0E+0
-
-8.000H+     + 7.000MoO4-2     - 4.000H2O     = Mo7O24-6
-     log_k    50.350     #68SAS/SIL, 64AVE/ANA
-     delta_h -234.304    #kJ/mol        #68ARN/SZI in 76BAE/MES
-     # Enthalpy of formation:           -6069.984        #kJ/mol        
-     -analytic 9.30176E+0 0E+0 1.22385E+4 0E+0 0E+0
-
-1.000H+     + 1.000NH3     = NH4+
-     log_k     9.230     #92GRE/FUG
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:           -133.26        #kJ/mol        #92GRE/FUG
-     -analytic 9.23E+0 0E+0 0E+0 0E+0 0E+0
-
-1.000Na+     + 1.000CO3-2     = Na(CO3)-
-     log_k     1.270     #90NOR/PLU
-     delta_h  37.279     #kJ/mol        #90NOR/PLU
-     # Enthalpy of formation:           -878.291        #kJ/mol        
-     -analytic 7.80099E+0 0E+0 -1.94721E+3 0E+0 0E+0
-
-1.000Na+     + 1.000Edta-4     = Na(Edta)-3
-     log_k     2.800     #05HUM/AND
-     delta_h  -4.000     #kJ/mol        
-     # Enthalpy of formation:           -1949.14        #kJ/mol        
-     -analytic 2.09923E+0 0E+0 2.08934E+2 0E+0 0E+0
-
-1.000Na+     + 1.000H+     + 1.000CO3-2     = Na(HCO3)
-     log_k    10.080     #90NOR/PLU
-     delta_h  -26.127    #kJ/mol        
-     # Enthalpy of formation:           -941.697        #kJ/mol        
-     -analytic 5.50275E+0 0E+0 1.36471E+3 0E+0 0E+0
-
-1.000Na+     + 1.000H+     + 1.000Nta-3     = Na(HNta)-
-     log_k    10.320     #95AKR/BOU
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 1.032E+1 0E+0 0E+0 0E+0 0E+0
-
-1.000Na+     - 1.000H+     + 1.000H2(PO4)-     = Na(HPO4)-
-     log_k    -6.340     #97MAR/SMI
-     delta_h  34.936     #kJ/mol        #97MAR/SMI
-     # Enthalpy of formation:           -1508.004        #kJ/mol        
-     -analytic -2.19485E-1 0E+0 -1.82483E+3 0E+0 0E+0
-
-1.000Na+     + 1.000IO3-     = Na(IO3)
-     log_k     0.060     #estimation NEA87     08/2/95
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 6E-2 0E+0 0E+0 0E+0 0E+0
-
-1.000Na+     + 1.000Nta-3     = Na(Nta)-2
-     log_k     1.880     #95AKR/BOU
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 1.88E+0 0E+0 0E+0 0E+0 0E+0
-
-1.000Na+     + 1.000S2O3-2     = Na(S2O3)-
-     log_k     0.610     
-     delta_h   4.656     #kJ/mol        
-     # Enthalpy of formation:           -887.97        #kJ/mol        #82WAG/EVA
-     -analytic 1.42569E+0 0E+0 -2.43199E+2 0E+0 0E+0
-
-2.000Na+     + 1.000Pyrophos-4     = Na2(Pyrophos)-2
-     log_k     2.290     #76SMI/MAR
-     delta_h   5.858     #kJ/mol        #76SMI/MAR
-     # Enthalpy of formation:           -2761.716        #kJ/mol        
-     -analytic 3.31628E+0 0E+0 -3.05984E+2 0E+0 0E+0
-
-1.000Na+     + 1.000Al+3     - 4.000H+     + 4.000H2O     = NaAl(OH)4
-     log_k   -23.630     
-     delta_h  190.348    #kJ/mol        
-     # Enthalpy of formation:           -1731.712        #kJ/mol        #95POK/HEL
-     -analytic 9.71749E+0 0E+0 -9.94255E+3 0E+0 0E+0
-
-1.000Na+     + 1.000B(OH)4-     = NaB(OH)4
-     log_k    -0.100     
-     delta_h   1.226     #kJ/mol        
-     # Enthalpy of formation:           -1584.23        #kJ/mol        
-     -analytic 1.14786E-1 0E+0 -6.40383E+1 0E+0 0E+0
-
-1.000Na+     + 1.000F-     = NaF
-     log_k    -0.450     #ANDRA, CRP OHEM 95.002, X. BOURBON, janvier1996; Sélection de données thermodynamiques afférentes aux corrections de Température sur les principaux équilibres chimiques en milieu naturel
-     delta_h  -12.552    #kJ/mol        
-     # Enthalpy of formation:           -588.242        #kJ/mol        
-     -analytic -2.64901E+0 0E+0 6.55636E+2 0E+0 0E+0
-
-1.000Na+     + 1.000H2(PO4)-     = NaH2PO4
-     log_k     0.410     #97MAR/SMI
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 4.1E-1 0E+0 0E+0 0E+0 0E+0
-
-1.000Na+     + 1.000I-     = NaI
-     log_k    -1.520     #estimation NEA87     08/2/95
-     delta_h   7.252     #kJ/mol        
-     # Enthalpy of formation:           -289.868        #kJ/mol        
-     -analytic -2.49506E-1 0E+0 -3.78798E+2 0E+0 0E+0
-
-1.000Na+     - 2.000H+     + 1.000H2(PO4)-     = NaPO4-2
-     log_k   -18.070     #97MAR/SMI
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic -1.807E+1 0E+0 0E+0 0E+0 0E+0
-
-3.000H+     + 1.000Nb(OH)6-     - 3.000H2O     = Nb(OH)3+2
-     log_k     7.500     #97PEI/NGU
-     delta_h  -10.230    #kJ/mol        #97PEI/NGU
-     # Enthalpy of formation:           -1078.405        #kJ/mol        
-     -analytic 5.70778E+0 0E+0 5.34349E+2 0E+0 0E+0
-
-2.000H+     + 1.000Nb(OH)6-     - 2.000H2O     = Nb(OH)4+
-     log_k     6.640     #97PEI/NGU
-     delta_h  -35.350    #kJ/mol        #97PEI/NGU
-     # Enthalpy of formation:           -1389.355        #kJ/mol        
-     -analytic 4.46955E-1 0E+0 1.84646E+3 0E+0 0E+0
-
-1.000H+     + 1.000Nb(OH)6-     - 1.000H2O     = Nb(OH)5
-     log_k     5.080     #97PEI/NGU
-     delta_h  -13.390    #kJ/mol        #97PEI/NGU
-     # Enthalpy of formation:           -1653.225        #kJ/mol        
-     -analytic 2.73418E+0 0E+0 6.99407E+2 0E+0 0E+0
-
-- 1.000H+     + 1.000Nb(OH)6-     + 1.000H2O     = Nb(OH)7-2
-     log_k    -8.880     #97PEI/NGU
-     delta_h  10.170     #kJ/mol        #97PEI/NGU
-     # Enthalpy of formation:           -2201.325        #kJ/mol        
-     -analytic -7.0983E+0 0E+0 -5.31215E+2 0E+0 0E+0
-
-5.000H+     + 1.000Nb(OH)6-     + 1.000Cit-3     - 4.000H2O     = NbO2(H3Cit)+
-     log_k    25.640     #95AKR/BOU
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 2.564E+1 0E+0 0E+0 0E+0 0E+0
-
-3.000H+     + 1.000Nb(OH)6-     + 1.000Ox-2     - 4.000H2O     = NbO2(HOx)
-     log_k    13.700     #95AKR/BOU
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 1.37E+1 0E+0 0E+0 0E+0 0E+0
-
-4.000H+     + 1.000Nb(OH)6-     + 2.000Ox-2     - 4.000H2O     = NbO2(HOx)2-
-     log_k    20.960     #95AKR/BOU
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 2.096E+1 0E+0 0E+0 0E+0 0E+0
-
-2.000H+     + 1.000Nb(OH)6-     + 1.000Ox-2     - 4.000H2O     = NbO2(Ox)-
-     log_k    10.940     #95AKR/BOU
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 1.094E+1 0E+0 0E+0 0E+0 0E+0
-
-1.000Ni+2     + 1.000Acetate-     = Ni(Acetate)+
-     log_k     1.340     #11RIC/GRI
-     delta_h  -28.257    #kJ/mol        
-     # Enthalpy of formation:           -569.279        #kJ/mol        
-     -analytic -3.61041E+0 0E+0 1.47596E+3 0E+0 0E+0
-
-1.000Ni+2     + 1.000CO3-2     = Ni(CO3)
-     log_k     4.200     #03BAE/BRA in 05GAM/BUG
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 4.2E+0 0E+0 0E+0 0E+0 0E+0
-
-1.000Ni+2     + 2.000CO3-2     = Ni(CO3)2-2
-     log_k     6.200     #03BAE/BRA
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 6.2E+0 0E+0 0E+0 0E+0 0E+0
-
-1.000Ni+2     + 1.000Cit-3     = Ni(Cit)-
-     log_k     6.760     #05HUM/AND
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 6.76E+0 0E+0 0E+0 0E+0 0E+0
-
-1.000Ni+2     + 2.000Cit-3     = Ni(Cit)2-4
-     log_k     8.500     #05HUM/AND
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 8.5E+0 0E+0 0E+0 0E+0 0E+0
-
-1.000Ni+2     + 4.000Cn-     = Ni(Cn)4-2
-     log_k    30.200     
-     delta_h -180.700    #kJ/mol        #05GAM/BUG
-     # Enthalpy of formation:           353.688        #kJ/mol        
-     -analytic -1.45723E+0 0E+0 9.4386E+3 0E+0 0E+0
-
-1.000Ni+2     + 5.000Cn-     = Ni(Cn)5-3
-     log_k    28.500     
-     delta_h -191.100    #kJ/mol        #05GAM/BUG
-     # Enthalpy of formation:           490.638        #kJ/mol        
-     -analytic -4.97923E+0 0E+0 9.98183E+3 0E+0 0E+0
-
-1.000Ni+2     + 1.000Edta-4     = Ni(Edta)-2
-     log_k    20.540     #05HUM/AND
-     delta_h  -26.100    #kJ/mol        
-     # Enthalpy of formation:           -1785.912        #kJ/mol        
-     -analytic 1.59675E+1 0E+0 1.3633E+3 0E+0 0E+0
-
-1.000Ni+2     + 2.000H+     + 1.000Cit-3     = Ni(H2Cit)+
-     log_k    13.190     #05HUM/AND
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 1.319E+1 0E+0 0E+0 0E+0 0E+0
-
-1.000Ni+2     + 1.000H+     + 1.000CO3-2     = Ni(HCO3)+
-     log_k    11.730     #03BAE/BRA
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 1.173E+1 0E+0 0E+0 0E+0 0E+0
-
-1.000Ni+2     + 1.000H+     + 1.000Cit-3     = Ni(HCit)
-     log_k    10.520     #05HUM/BER
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 1.052E+1 0E+0 0E+0 0E+0 0E+0
-
-1.000Ni+2     + 1.000H+     + 1.000Edta-4     = Ni(HEdta)-
-     log_k    24.200     #05HUM/AND
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 2.42E+1 0E+0 0E+0 0E+0 0E+0
-
-1.000Ni+2     + 1.000HIsa-     = Ni(HIsa)+
-     log_k     2.800     #12GRI/GAR2
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 2.8E+0 0E+0 0E+0 0E+0 0E+0
-
-1.000Ni+2     - 1.000H+     + 1.000H2(PO4)-     = Ni(HPO4)
-     log_k    -4.160     #05GAM/BUG
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic -4.16E+0 0E+0 0E+0 0E+0 0E+0
-
-1.000Ni+2     + 2.000HS-     = Ni(HS)2
-     log_k    11.100     #02HUM/BER
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 1.11E+1 0E+0 0E+0 0E+0 0E+0
-
-1.000Ni+2     + 1.000Malonate-2     = Ni(Malonate)
-     log_k     4.390     #13GRI/CAM
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 4.39E+0 0E+0 0E+0 0E+0 0E+0
-
-1.000Ni+2     + 2.000Malonate-2     = Ni(Malonate)2-2
-     log_k     8.150     #98KHA/RAD
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 8.15E+0 0E+0 0E+0 0E+0 0E+0
-
-1.000Ni+2     + 1.000NH3     = Ni(NH3)+2
-     log_k     2.610     #70LET
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 2.61E+0 0E+0 0E+0 0E+0 0E+0
-
-1.000Ni+2     + 2.000NH3     = Ni(NH3)2+2
-     log_k     4.760     #70LET
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 4.76E+0 0E+0 0E+0 0E+0 0E+0
-
-1.000Ni+2     + 3.000NH3     = Ni(NH3)3+2
-     log_k     6.790     #70LET
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 6.79E+0 0E+0 0E+0 0E+0 0E+0
-
-1.000Ni+2     + 4.000NH3     = Ni(NH3)4+2
-     log_k     8.340     #70LET
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 8.34E+0 0E+0 0E+0 0E+0 0E+0
-
-1.000Ni+2     + 1.000NO3-     = Ni(NO3)+
-     log_k     0.500     #05GAM/BUG
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 5E-1 0E+0 0E+0 0E+0 0E+0
-
-1.000Ni+2     + 2.000NO3-     = Ni(NO3)2
-     log_k    -0.600     #76SMI/MAR in 89BAE/McK
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic -6E-1 0E+0 0E+0 0E+0 0E+0
-
-1.000Ni+2     + 1.000Nta-3     = Ni(Nta)-
-     log_k    12.750     #95AKR/BOU
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 1.275E+1 0E+0 0E+0 0E+0 0E+0
-
-1.000Ni+2     + 2.000Nta-3     = Ni(Nta)2-4
-     log_k    16.950     #95AKR/BOU
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 1.695E+1 0E+0 0E+0 0E+0 0E+0
-
-1.000Ni+2     - 1.000H+     + 1.000Nta-3     + 1.000H2O     = Ni(OH)(Nta)-2
-     log_k     1.470     #95AKR/BOU
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 1.47E+0 0E+0 0E+0 0E+0 0E+0
-
-1.000Ni+2     - 1.000H+     + 1.000H2O     = Ni(OH)+
-     log_k    -9.540     #05GAM/BUG
-     delta_h  53.800     #kJ/mol        #05GAM/BUG
-     # Enthalpy of formation:           -287.042        #kJ/mol        
-     -analytic -1.14658E-1 0E+0 -2.81017E+3 0E+0 0E+0
-
-1.000Ni+2     - 2.000H+     + 2.000H2O     = Ni(OH)2
-     log_k   -18.000     #49GAY/GAR reevaluated in 05GAM/BUG
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic -1.8E+1 0E+0 0E+0 0E+0 0E+0
-
-1.000Ni+2     - 3.000H+     + 1.000H2(PO4)-     + 2.000H2O     = Ni(OH)2(HPO4)-2
-     log_k   -23.240     #95LEM
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic -2.324E+1 0E+0 0E+0 0E+0 0E+0
-
-1.000Ni+2     + 1.000HIsa-     + 3.000H2O     - 3.000H+     = Ni(OH)3(HIsa)-2
-     log_k   -26.500     #12GRI/GAR2
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic -2.65E+1 0E+0 0E+0 0E+0 0E+0
-
-1.000Ni+2     - 3.000H+     + 3.000H2O     = Ni(OH)3-
-     log_k   -29.380     #49GAY/GAR reevaluated in 05GAM/BUG
-     delta_h  121.200    #kJ/mol        #05GAM/BUG
-     # Enthalpy of formation:           -791.302        #kJ/mol        
-     -analytic -8.1467E+0 0E+0 -6.33071E+3 0E+0 0E+0
-
-1.000Ni+2     + 1.000Ox-2     = Ni(Ox)
-     log_k     5.190     #05HUM/AND
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:           -885.672        #kJ/mol        
-     -analytic 5.19E+0 0E+0 0E+0 0E+0 0E+0
-
-1.000Ni+2     + 2.000Ox-2     = Ni(Ox)2-2
-     log_k     7.640     #05HUM/AND
-     delta_h  -7.800     #kJ/mol        
-     # Enthalpy of formation:           -1724.132        #kJ/mol        
-     -analytic 6.2735E+0 0E+0 4.07422E+2 0E+0 0E+0
-
-1.000Ni+2     + 1.000Phthalat-2     = Ni(Phthalat)
-     log_k     3.000     #11GRI/COL3
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 3E+0 0E+0 0E+0 0E+0 0E+0
-
-1.000Ni+2     + 1.000Pyrophos-4     = Ni(Pyrophos)-2
-     log_k     8.730     #05GAM/BUG
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 8.73E+0 0E+0 0E+0 0E+0 0E+0
-
-1.000Ni+2     + 1.000S2O3-2     = Ni(S2O3)
-     log_k     2.060     #51DEU/HEI in 64SIL/MAR
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 2.06E+0 0E+0 0E+0 0E+0 0E+0
-
-1.000Ni+2     + 1.000SO4-2     = Ni(SO4)
-     log_k     2.350     #05GAM/BUG
-     delta_h   5.660     #kJ/mol        #05GAM/BUG
-     # Enthalpy of formation:           -958.692        #kJ/mol        
-     -analytic 3.34159E+0 0E+0 -2.95642E+2 0E+0 0E+0
-
-1.000Ni+2     + 2.000SO4-2     = Ni(SO4)2-2
-     log_k     3.010     #89BAE/McK
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 3.01E+0 0E+0 0E+0 0E+0 0E+0
-
-1.000Ni+2     + 1.000Scn-     = Ni(Scn)+
-     log_k     1.810     
-     delta_h  -11.800    #kJ/mol        #05GAM/BUG
-     # Enthalpy of formation:           9.588        #kJ/mol        
-     -analytic -2.57268E-1 0E+0 6.16356E+2 0E+0 0E+0
-
-1.000Ni+2     + 2.000Scn-     = Ni(Scn)2
-     log_k     2.690     
-     delta_h  -21.000    #kJ/mol        #05GAM/BUG
-     # Enthalpy of formation:           76.788        #kJ/mol        
-     -analytic -9.89037E-1 0E+0 1.0969E+3 0E+0 0E+0
-
-1.000Ni+2     + 3.000Scn-     = Ni(Scn)3-
-     log_k     3.020     
-     delta_h  -29.000    #kJ/mol        #05GAM/BUG
-     # Enthalpy of formation:           145.188        #kJ/mol        
-     -analytic -2.06057E+0 0E+0 1.51477E+3 0E+0 0E+0
-
-1.000Ni+2     + 1.000H+     + 1.000Cn-     + 1.000HSe-     - 1.000H2O     + 0.500O2     = Ni(SeCn)+
-     log_k    57.790     
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 5.779E+1 0E+0 0E+0 0E+0 0E+0
-
-1.000Ni+2     + 2.000H+     + 2.000Cn-     + 2.000HSe-     - 2.000H2O     + 1.000O2     = Ni(SeCn)2
-     log_k   114.270     
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 1.1427E+2 0E+0 0E+0 0E+0 0E+0
-
-1.000Ni+2     + 1.000SeO4-2     = Ni(SeO4)
-     log_k     2.670     #05OLI/NOL
-     delta_h  -0.675     #kJ/mol        
-     # Enthalpy of formation:           -659.187        #kJ/mol        
-     -analytic 2.55175E+0 0E+0 3.52577E+1 0E+0 0E+0
-
-2.000Ni+2     - 1.000H+     + 1.000H2O     = Ni2(OH)+3
-     log_k   -10.600     #05GAM/BUG
-     delta_h  45.900     #kJ/mol        #05GAM/BUG
-     # Enthalpy of formation:           -349.954        #kJ/mol        
-     -analytic -2.55868E+0 0E+0 -2.39752E+3 0E+0 0E+0
-
-4.000Ni+2     - 4.000H+     + 4.000H2O     = Ni4(OH)4+4
-     log_k   -27.520     #05GAM/BUG
-     delta_h  190.000    #kJ/mol        #05GAM/BUG
-     # Enthalpy of formation:           -1173.368        #kJ/mol        
-     -analytic 5.76652E+0 0E+0 -9.92438E+3 0E+0 0E+0
-
-1.000Ni+2     + 1.000Cl-     = NiCl+
-     log_k     0.080     #05GAM/BUG
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 8E-2 0E+0 0E+0 0E+0 0E+0
-
-1.000Ni+2     + 1.000F-     = NiF+
-     log_k     1.430     #05GAM/BUG
-     delta_h   9.500     #kJ/mol        #05GAM/BUG
-     # Enthalpy of formation:           -380.862        #kJ/mol        
-     -analytic 3.09433E+0 0E+0 -4.96219E+2 0E+0 0E+0
-
-1.000Ni+2     + 1.000H+     + 1.000AsO4-3     = NiHAsO4
-     log_k    14.500     
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 1.45E+1 0E+0 0E+0 0E+0 0E+0
-
-1.000Ni+2     + 1.000H+     + 1.000Pyrophos-4     = NiHPyrophos-
-     log_k    14.540     #05GAM/BUG
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 1.454E+1 0E+0 0E+0 0E+0 0E+0
-
-1.000Ni+2     + 1.000HS-     = NiHS+
-     log_k     5.500     #02HUM/BER
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 5.5E+0 0E+0 0E+0 0E+0 0E+0
-
-1.000Np+4     + 1.000Acetate-     = Np(Acetate)+3
-     log_k     5.830     #12GRI/GAR2
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 5.83E+0 0E+0 0E+0 0E+0 0E+0
-
-1.000Np+4     + 2.000Acetate-     = Np(Acetate)2+2
-     log_k    10.000     #11RIC/GRI
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 1E+1 0E+0 0E+0 0E+0 0E+0
-
-1.000Np+4     - 3.000H+     + 1.000CO3-2     + 3.000H2O     = Np(CO3)(OH)3-
-     log_k     3.820     #93ERI/NDA
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 3.82E+0 0E+0 0E+0 0E+0 0E+0
-
-1.000Np+3     + 1.000CO3-2     = Np(CO3)+
-     log_k     7.670     #Estimated by correlation with An(III) in function of ionic radii
-     delta_h  156.370    #kJ/mol        
-     # Enthalpy of formation:           -1046.044        #kJ/mol        
-     -analytic 3.50648E+1 0E+0 -8.16776E+3 0E+0 0E+0
-
-1.000Np+3     + 2.000CO3-2     = Np(CO3)2-
-     log_k    12.600     #Estimated by correlation with An(III) in function of ionic radii
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 1.26E+1 0E+0 0E+0 0E+0 0E+0
-
-1.000Np+3     + 3.000CO3-2     = Np(CO3)3-3
-     log_k    15.660     #01LEM/FUG
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 1.566E+1 0E+0 0E+0 0E+0 0E+0
-
-1.000Np+4     + 4.000CO3-2     = Np(CO3)4-4
-     log_k    36.680     #01LEM/FUG
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 3.668E+1 0E+0 0E+0 0E+0 0E+0
-
-1.000Np+4     + 5.000CO3-2     = Np(CO3)5-6
-     log_k    35.610     #01LEM/FUG
-     delta_h  -1.612     #kJ/mol        
-     # Enthalpy of formation:           -3933.784        #kJ/mol        
-     -analytic 3.53276E+1 0E+0 8.42005E+1 0E+0 0E+0
-
-1.000Np+4     + 1.000Edta-4     = Np(Edta)
-     log_k    31.200     #05HUM/AND
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 3.12E+1 0E+0 0E+0 0E+0 0E+0
-
-1.000Np+3     + 1.000Edta-4     = Np(Edta)-
-     log_k    19.900     
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 1.99E+1 0E+0 0E+0 0E+0 0E+0
-
-1.000Np+3     - 2.000H+     + 2.000H2(PO4)-     = Np(HPO4)2-
-     log_k    -5.380     #Estimated by correlation with An(III) in function of ionic radii
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic -5.38E+0 0E+0 0E+0 0E+0 0E+0
-
-1.000Np+4     + 1.000NO3-     = Np(NO3)+3
-     log_k     1.900     #01LEM/FUG
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 1.9E+0 0E+0 0E+0 0E+0 0E+0
-
-1.000Np+3     + 1.000Nta-3     = Np(Nta)
-     log_k    13.000     #95AKR/BOU
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 1.3E+1 0E+0 0E+0 0E+0 0E+0
-
-1.000Np+4     + 1.000Nta-3     = Np(Nta)+
-     log_k    20.700     #95AKR/BOU
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 2.07E+1 0E+0 0E+0 0E+0 0E+0
-
-1.000Np+4     + 2.000Nta-3     = Np(Nta)2-2
-     log_k    36.300     #95AKR/BOU
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 3.63E+1 0E+0 0E+0 0E+0 0E+0
-
-1.000Np+3     - 1.000H+     + 1.000H2O     = Np(OH)+2
-     log_k    -6.800     #01LEM/FUG
-     delta_h  77.089     #kJ/mol        
-     # Enthalpy of formation:           -735.925        #kJ/mol        
-     -analytic 6.70539E+0 0E+0 -4.02663E+3 0E+0 0E+0
-
-1.000Np+4     - 1.000H+     + 1.000H2O     = Np(OH)+3
-     log_k     0.550     #03GUI/FAN
-     delta_h  38.192     #kJ/mol        
-     # Enthalpy of formation:           -803.66        #kJ/mol        
-     -analytic 7.24094E+0 0E+0 -1.9949E+3 0E+0 0E+0
-
-1.000Np+4     - 2.000H+     + 2.000CO3-2     + 2.000H2O     = Np(OH)2(CO3)2-2
-     log_k    15.170     #99RAI/HES2
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 1.517E+1 0E+0 0E+0 0E+0 0E+0
-
-1.000Np+3     - 2.000H+     + 2.000H2O     = Np(OH)2+
-     log_k   -17.000     #80ALL/KIP
-     delta_h  155.529    #kJ/mol        
-     # Enthalpy of formation:           -943.315        #kJ/mol        
-     -analytic 1.02475E+1 0E+0 -8.12383E+3 0E+0 0E+0
-
-1.000Np+4     - 2.000H+     + 2.000H2O     = Np(OH)2+2
-     log_k     0.350     #03GUI/FAN
-     delta_h  54.530     #kJ/mol        
-     # Enthalpy of formation:           -1073.152        #kJ/mol        
-     -analytic 9.90323E+0 0E+0 -2.8483E+3 0E+0 0E+0
-
-1.000Np+3     - 3.000H+     + 3.000H2O     = Np(OH)3
-     log_k   -27.000     #80ALL/KIP
-     delta_h  235.824    #kJ/mol        
-     # Enthalpy of formation:           -1148.85        #kJ/mol        
-     -analytic 1.43145E+1 0E+0 -1.23179E+4 0E+0 0E+0
-
-1.000Np+4     - 3.000H+     + 1.000HGlu-     + 3.000H2O     = Np(OH)3(HGlu)
-     log_k     3.270     #06GAO/MON
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 3.27E+0 0E+0 0E+0 0E+0 0E+0
-
-1.000Np+4     - 3.000H+     + 1.000HIsa-     + 3.000H2O     = Np(OH)3(HIsa)
-     log_k     3.270     #06GAO/MON
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 3.27E+0 0E+0 0E+0 0E+0 0E+0
-
-1.000Np+4     - 3.000H+     + 2.000HIsa-     + 3.000H2O     = Np(OH)3(HIsa)2-
-     log_k     5.380     #06GAO/MON
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 5.38E+0 0E+0 0E+0 0E+0 0E+0
-
-1.000Np+4     - 3.000H+     + 3.000H2O     = Np(OH)3+
-     log_k    -2.800     #01NEC/KIM, 99NEC
-     delta_h  74.932     #kJ/mol        
-     # Enthalpy of formation:           -1338.58        #kJ/mol        
-     -analytic 1.03275E+1 0E+0 -3.91397E+3 0E+0 0E+0
-
-1.000Np+4     - 4.000H+     + 4.000H2O     = Np(OH)4
-     log_k    -8.300     #03GUI/FAN
-     delta_h  101.442    #kJ/mol        
-     # Enthalpy of formation:           -1597.9        #kJ/mol        
-     -analytic 9.47185E+0 0E+0 -5.29868E+3 0E+0 0E+0
-
-1.000Np+4     - 4.000H+     + 1.000CO3-2     + 4.000H2O     = Np(OH)4(CO3)-2
-     log_k    -6.830     #93ERI/NDA
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic -6.83E+0 0E+0 0E+0 0E+0 0E+0
-
-1.000Np+4     - 4.000H+     + 1.000HGlu-     + 4.000H2O     = Np(OH)4(HGlu)-
-     log_k    -3.700     #06GAO/MON
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic -3.7E+0 0E+0 0E+0 0E+0 0E+0
-
-1.000Np+4     - 4.000H+     + 1.000HIsa-     + 4.000H2O     = Np(OH)4(HIsa)-
-     log_k    -4.060     #06GAO/MON
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic -4.06E+0 0E+0 0E+0 0E+0 0E+0
-
-1.000Np+4     - 4.000H+     + 2.000HIsa-     + 4.000H2O     = Np(OH)4(HIsa)2-2
-     log_k    -2.200     #06GAO/MON
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic -2.2E+0 0E+0 0E+0 0E+0 0E+0
-
-1.000Np+4     + 1.000Ox-2     = Np(Ox)+2
-     log_k    11.160     #12GRI/GAR2
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 1.116E+1 0E+0 0E+0 0E+0 0E+0
-
-1.000Np+4     + 2.000Ox-2     = Np(Ox)2
-     log_k    19.940     #12GRI/GAR2
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 1.994E+1 0E+0 0E+0 0E+0 0E+0
-
-1.000Np+4     + 3.000Ox-2     = Np(Ox)3-2
-     log_k    25.190     #12GRI/GAR2
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 2.519E+1 0E+0 0E+0 0E+0 0E+0
-
-1.000Np+3     - 4.000H+     + 2.000H2(PO4)-     = Np(PO4)2-3
-     log_k   -19.570     #Estimated by correlation with An(III) in function of ionic radii
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic -1.957E+1 0E+0 0E+0 0E+0 0E+0
-
-1.000Np+3     + 1.000SO4-2     = Np(SO4)+
-     log_k     3.860     #Estimated by correlation with An(III) in function of ionic radii
-     delta_h  17.889     #kJ/mol        
-     # Enthalpy of formation:           -1418.638        #kJ/mol        
-     -analytic 6.99401E+0 0E+0 -9.34406E+2 0E+0 0E+0
-
-1.000Np+4     + 1.000SO4-2     = Np(SO4)+2
-     log_k     6.850     #01LEM/FUG
-     delta_h  29.840     #kJ/mol        #01LEM/FUG
-     # Enthalpy of formation:           -1435.522        #kJ/mol        #01LEM/FUG
-     -analytic 1.20777E+1 0E+0 -1.55865E+3 0E+0 0E+0
-
-1.000Np+4     + 2.000SO4-2     = Np(SO4)2
-     log_k    11.050     #01LEM/FUG
-     delta_h  55.380     #kJ/mol        #01LEM/FUG
-     # Enthalpy of formation:           -2319.322        #kJ/mol        
-     -analytic 2.07521E+1 0E+0 -2.89269E+3 0E+0 0E+0
-
-1.000Np+3     + 2.000SO4-2     = Np(SO4)2-
-     log_k     5.560     #Estimated by correlation with An(III) in function of ionic radii
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 5.56E+0 0E+0 0E+0 0E+0 0E+0
-
-1.000Np+4     + 1.000Br-     = NpBr+3
-     log_k     1.550     #Estimated by correlation with An(IV) in function of ionic radii
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 1.55E+0 0E+0 0E+0 0E+0 0E+0
-
-1.000Np+4     + 1.000Cl-     = NpCl+3
-     log_k     1.500     #01LEM/FUG
-     delta_h  24.173     #kJ/mol        
-     # Enthalpy of formation:           -698.929        #kJ/mol        
-     -analytic 5.73492E+0 0E+0 -1.26264E+3 0E+0 0E+0
-
-1.000Np+4     + 1.000F-     = NpF+3
-     log_k     8.960     #01LEM/FUG
-     delta_h   1.500     #kJ/mol        #01LEM/FUG
-     # Enthalpy of formation:           -889.872        #kJ/mol        
-     -analytic 9.22279E+0 0E+0 -7.83503E+1 0E+0 0E+0
-
-1.000Np+4     + 2.000F-     = NpF2+2
-     log_k    15.700     #01LEM/FUG
-     delta_h  15.930     #kJ/mol        
-     # Enthalpy of formation:           -1210.792        #kJ/mol        
-     -analytic 1.84908E+1 0E+0 -8.32081E+2 0E+0 0E+0
-
-1.000Np+4     + 3.000F-     = NpF3+
-     log_k    20.050     #01LEM/FUG
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 2.005E+1 0E+0 0E+0 0E+0 0E+0
-
-1.000Np+4     + 4.000F-     = NpF4
-     log_k    25.950     #01LEM/FUG
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 2.595E+1 0E+0 0E+0 0E+0 0E+0
-
-1.000Np+3     - 1.000H+     + 1.000H2(PO4)-     = NpHPO4+
-     log_k    -1.780     #Estimated by correlation with An(III) in function of ionic radii
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic -1.78E+0 0E+0 0E+0 0E+0 0E+0
-
-1.000Np+4     + 1.000I-     = NpI+3
-     log_k     1.500     #01LEM/FUG
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 1.5E+0 0E+0 0E+0 0E+0 0E+0
-
-1.000NpO2+     + 1.000Acetate-     = NpO2(Acetate)
-     log_k     1.320     #11RIC/GRI
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 1.32E+0 0E+0 0E+0 0E+0 0E+0
-
-1.000NpO2+     + 2.000Acetate-     = NpO2(Acetate)2-
-     log_k     3.420     #09TAK/TAK
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 3.42E+0 0E+0 0E+0 0E+0 0E+0
-
-1.000NpO2+     + 3.000Acetate-     = NpO2(Acetate)3-2
-     log_k     3.570     #09TAK/TAK
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 3.57E+0 0E+0 0E+0 0E+0 0E+0
-
-1.000NpO2+2     + 1.000CO3-2     = NpO2(CO3)
-     log_k     9.320     #01LEM/FUG
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 9.32E+0 0E+0 0E+0 0E+0 0E+0
-
-1.000NpO2+2     - 2.000H+     + 1.000CO3-2     + 2.000H2O     = NpO2(CO3)(OH)2-2
-     log_k    -7.690     #99CHO/BRO
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic -7.69E+0 0E+0 0E+0 0E+0 0E+0
-
-1.000NpO2+     + 1.000CO3-2     = NpO2(CO3)-
-     log_k     4.960     #01LEM/FUG
-     delta_h  59.904     #kJ/mol        
-     # Enthalpy of formation:           -1593.507        #kJ/mol        
-     -analytic 1.54547E+1 0E+0 -3.129E+3 0E+0 0E+0
-
-1.000NpO2+2     + 2.000CO3-2     = NpO2(CO3)2-2
-     log_k    16.520     #01LEM/FUG
-     delta_h  13.776     #kJ/mol        
-     # Enthalpy of formation:           -2197.417        #kJ/mol        
-     -analytic 1.89334E+1 0E+0 -7.1957E+2 0E+0 0E+0
-
-1.000NpO2+     + 2.000CO3-2     = NpO2(CO3)2-3
-     log_k     6.530     #01LEM/FUG
-     delta_h  39.027     #kJ/mol        
-     # Enthalpy of formation:           -2289.614        #kJ/mol        
-     -analytic 1.33672E+1 0E+0 -2.03852E+3 0E+0 0E+0
-
-1.000NpO2+     - 1.000H+     + 2.000CO3-2     + 1.000H2O     = NpO2(CO3)2OH-4
-     log_k    -5.310     #01LEM/FUG
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic -5.31E+0 0E+0 0E+0 0E+0 0E+0
-
-1.000NpO2+2     + 3.000CO3-2     = NpO2(CO3)3-4
-     log_k    19.370     
-     delta_h  -41.900    #kJ/mol        
-     # Enthalpy of formation:           -2928.323        #kJ/mol        #01LEM/FUG
-     -analytic 1.20294E+1 0E+0 2.18859E+3 0E+0 0E+0
-
-1.000NpO2+     + 3.000CO3-2     = NpO2(CO3)3-5
-     log_k     5.500     
-     delta_h  -13.249    #kJ/mol        
-     # Enthalpy of formation:           -3017.12        #kJ/mol        #01LEM/FUG
-     -analytic 3.17888E+0 0E+0 6.92042E+2 0E+0 0E+0
-
-1.000NpO2+     + 1.000Cit-3     = NpO2(Cit)-2
-     log_k     3.680     #05HUM/AND
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 3.68E+0 0E+0 0E+0 0E+0 0E+0
-
-1.000NpO2+     + 1.000Edta-4     = NpO2(Edta)-3
-     log_k     9.230     #05HUM/AND
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 9.23E+0 0E+0 0E+0 0E+0 0E+0
-
-1.000NpO2+     + 2.000H+     + 1.000Edta-4     = NpO2(H2Edta)-
-     log_k    22.510     #05HUM/AND
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 2.251E+1 0E+0 0E+0 0E+0 0E+0
-
-1.000NpO2+     + 1.000H+     + 1.000Edta-4     = NpO2(HEdta)-2
-     log_k    17.060     #05HUM/AND
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 1.706E+1 0E+0 0E+0 0E+0 0E+0
-
-1.000NpO2+     + 1.000H+     + 1.000Nta-3     = NpO2(HNta)-
-     log_k    11.700     #95AKR/BOU
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 1.17E+1 0E+0 0E+0 0E+0 0E+0
-
-1.000NpO2+2     - 1.000H+     + 1.000H2(PO4)-     = NpO2(HPO4)
-     log_k    -1.010     #01LEM/FUG
-     delta_h  92.209     #kJ/mol        
-     # Enthalpy of formation:           -2071.124        #kJ/mol        
-     -analytic 1.51443E+1 0E+0 -4.8164E+3 0E+0 0E+0
-
-1.000NpO2+2     - 2.000H+     + 2.000H2(PO4)-     = NpO2(HPO4)2-2
-     log_k    -4.920     #01LEM/FUG
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic -4.92E+0 0E+0 0E+0 0E+0 0E+0
-
-1.000NpO2+2     + 1.000NO3-     = NpO2(NO3)+
-     log_k     0.100     #12GRI/GAR2 in analogy to UO2(NO3)+
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 1E-1 0E+0 0E+0 0E+0 0E+0
-
-1.000NpO2+2     + 1.000Nta-3     = NpO2(Nta)-
-     log_k    11.000     #95AKR/BOU
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 1.1E+1 0E+0 0E+0 0E+0 0E+0
-
-1.000NpO2+     + 1.000Nta-3     = NpO2(Nta)-2
-     log_k     7.460     #95AKR/BOU
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 7.46E+0 0E+0 0E+0 0E+0 0E+0
-
-1.000NpO2+     - 1.000H+     + 1.000H2O     = NpO2(OH)
-     log_k   -11.300     #01LEM/FUG
-     delta_h  64.785     #kJ/mol        
-     # Enthalpy of formation:           -1199.226        #kJ/mol        
-     -analytic 4.98281E-2 0E+0 -3.38395E+3 0E+0 0E+0
-
-1.000NpO2+     - 1.000H+     + 1.000Nta-3     + 1.000H2O     = NpO2(OH)(Nta)-3
-     log_k    -4.700     #95AKR/BOU
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic -4.7E+0 0E+0 0E+0 0E+0 0E+0
-
-1.000NpO2+2     - 1.000H+     + 1.000H2O     = NpO2(OH)+
-     log_k    -5.100     #01LEM/FUG
-     delta_h  42.957     #kJ/mol        
-     # Enthalpy of formation:           -1103.606        #kJ/mol        
-     -analytic 2.42573E+0 0E+0 -2.2438E+3 0E+0 0E+0
-
-1.000NpO2+2     - 2.000H+     + 2.000H2O     = NpO2(OH)2
-     log_k   -12.210     #Estimated by correlation with An(VI) in funciton of ionic radii
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic -1.221E+1 0E+0 0E+0 0E+0 0E+0
-
-1.000NpO2+     - 2.000H+     + 2.000H2O     = NpO2(OH)2-
-     log_k   -23.600     #01LEM/FUG
-     delta_h  118.610    #kJ/mol        
-     # Enthalpy of formation:           -1431.23        #kJ/mol        
-     -analytic -2.82045E+0 0E+0 -6.19542E+3 0E+0 0E+0
-
-1.000NpO2+     + 1.000Ox-2     = NpO2(Ox)-
-     log_k     3.900     #05HUM/AND
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 3.9E+0 0E+0 0E+0 0E+0 0E+0
-
-1.000NpO2+     + 2.000Ox-2     = NpO2(Ox)2-3
-     log_k     5.800     #05HUM/AND
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 5.8E+0 0E+0 0E+0 0E+0 0E+0
-
-1.000NpO2+2     + 1.000SO4-2     = NpO2(SO4)
-     log_k     3.280     #01LEM/FUG
-     delta_h  16.700     #kJ/mol        #01LEM/FUG
-     # Enthalpy of formation:           -1753.373        #kJ/mol        
-     -analytic 6.20571E+0 0E+0 -8.723E+2 0E+0 0E+0
-
-1.000NpO2+     + 1.000SO4-2     = NpO2(SO4)-
-     log_k     0.440     #01LEM/FUG
-     delta_h  23.200     #kJ/mol        #01LEM/FUG
-     # Enthalpy of formation:           -1864.321        #kJ/mol        
-     -analytic 4.50446E+0 0E+0 -1.21182E+3 0E+0 0E+0
-
-1.000NpO2+2     + 2.000SO4-2     = NpO2(SO4)2-2
-     log_k     4.700     #01LEM/FUG
-     delta_h  26.000     #kJ/mol        #01LEM/FUG
-     # Enthalpy of formation:           -2653.413        #kJ/mol        
-     -analytic 9.255E+0 0E+0 -1.35807E+3 0E+0 0E+0
-
-1.000NpO2+     + 1.000Cl-     = NpO2Cl
-     log_k    -0.930     #94NEC/KIM
-     delta_h  25.972     #kJ/mol        
-     # Enthalpy of formation:           -1119.289        #kJ/mol        
-     -analytic 3.62009E+0 0E+0 -1.35661E+3 0E+0 0E+0
-
-1.000NpO2+2     + 1.000Cl-     = NpO2Cl+
-     log_k     0.400     #01LEM/FUG
-     delta_h   8.387     #kJ/mol        
-     # Enthalpy of formation:           -1019.426        #kJ/mol        
-     -analytic 1.86934E+0 0E+0 -4.38083E+2 0E+0 0E+0
-
-1.000NpO2+     + 1.000F-     = NpO2F
-     log_k     1.200     #01LEM/FUG
-     delta_h  40.768     #kJ/mol        
-     # Enthalpy of formation:           -1272.763        #kJ/mol        
-     -analytic 8.34224E+0 0E+0 -2.12946E+3 0E+0 0E+0
-
-1.000NpO2+2     + 1.000F-     = NpO2F+
-     log_k     4.570     #01LEM/FUG
-     delta_h   1.400     #kJ/mol        
-     # Enthalpy of formation:           -1194.683        #kJ/mol        
-     -analytic 4.81527E+0 0E+0 -7.3127E+1 0E+0 0E+0
-
-1.000NpO2+2     + 2.000F-     = NpO2F2
-     log_k     7.600     #01LEM/FUG
-     delta_h   4.321     #kJ/mol        
-     # Enthalpy of formation:           -1527.112        #kJ/mol        
-     -analytic 8.35701E+0 0E+0 -2.25701E+2 0E+0 0E+0
-
-1.000NpO2+2     + 1.000H2(PO4)-     = NpO2H2PO4+
-     log_k     3.320     #01LEM/FUG
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 3.32E+0 0E+0 0E+0 0E+0 0E+0
-
-1.000NpO2+     - 1.000H+     + 1.000H2(PO4)-     = NpO2HPO4-
-     log_k    -4.260     #03GUI/FAN
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic -4.26E+0 0E+0 0E+0 0E+0 0E+0
-
-1.000Np+3     - 2.000H+     + 1.000H2(PO4)-     = NpPO4
-     log_k    -7.830     #Estimated by correlation with An(III) in function of ionic radii
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic -7.83E+0 0E+0 0E+0 0E+0 0E+0
-
-- 1.000H+     + 1.000H2O     = OH-
-     log_k   -14.000     
-     delta_h  55.815     #kJ/mol        
-     # Enthalpy of formation:           -230.015        #kJ/mol        #89COX/WAG
-     -analytic -4.22165E+0 0E+0 -2.91542E+3 0E+0 0E+0
-
-- 2.000H+     + 1.000H2(PO4)-     = PO4-3
-     log_k   -19.560     #89COX/WAG
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:           -1284.4        #kJ/mol        #89COX/WAG
-     -analytic -1.956E+1 0E+0 0E+0 0E+0 0E+0
-
-- 1.000H+     + 1.000Pa+4     + 1.000H2O     = Pa(OH)+3
-     log_k     0.840     #76BAE/MES
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 8.4E-1 0E+0 0E+0 0E+0 0E+0
-
-- 2.000H+     + 1.000Pa+4     + 2.000H2O     = Pa(OH)2+2
-     log_k    -0.020     #76BAE/MES
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic -2E-2 0E+0 0E+0 0E+0 0E+0
-
-- 3.000H+     + 1.000Pa+4     + 3.000H2O     = Pa(OH)3+
-     log_k    -1.500     #76BAE/MES
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic -1.5E+0 0E+0 0E+0 0E+0 0E+0
-
-1.000H+     + 1.000PaO2+     = PaO(OH)+2
-     log_k     1.250     #Original data 03TRU/LEN and 04FOU/PER
-     delta_h  -5.700     #kJ/mol        #03TRU/LEN
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 2.51404E-1 0E+0 2.97731E+2 0E+0 0E+0
-
-2.000H+     + 1.000SO4-2     + 1.000PaO2+     - 1.000H2O     = PaO(SO4)+
-     log_k     5.130     #07GIA/TRU
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 5.13E+0 0E+0 0E+0 0E+0 0E+0
-
-2.000H+     + 2.000SO4-2     + 1.000PaO2+     - 1.000H2O     = PaO(SO4)2-
-     log_k     8.240     #07GIA/TRU
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 8.24E+0 0E+0 0E+0 0E+0 0E+0
-
-2.000H+     + 3.000SO4-2     + 1.000PaO2+     - 1.000H2O     = PaO(SO4)3-3
-     log_k     9.830     #07GIA/TRU
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 9.83E+0 0E+0 0E+0 0E+0 0E+0
-
-- 1.000H+     + 1.000PaO2+     + 1.000H2O     = PaO2(OH)
-     log_k    -7.000     #Original data 03TRU/LEN and 04FOU/PER
-     delta_h  61.000     #kJ/mol        #03TRU/LEN
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 3.68673E+0 0E+0 -3.18625E+3 0E+0 0E+0
-
-- 2.000H+     + 1.000PaO2+     + 2.000H2O     = PaO2(OH)2-
-     log_k   -16.400     #04FOU/PER
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic -1.64E+1 0E+0 0E+0 0E+0 0E+0
-
-1.000Pb+2     + 1.000B(OH)4-     = Pb(B(OH)4)+
-     log_k     5.200     #80BAS
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 5.2E+0 0E+0 0E+0 0E+0 0E+0
-
-1.000Pb+2     + 3.000B(OH)4-     = Pb(B(OH)4)3-
-     log_k    11.180     #80BAS
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 1.118E+1 0E+0 0E+0 0E+0 0E+0
-
-1.000Pb+2     + 1.000CO3-2     = Pb(CO3)
-     log_k     7.000     #06BLA/PIA
-     delta_h  -3.015     #kJ/mol        
-     # Enthalpy of formation:           -677.325        #kJ/mol        
-     -analytic 6.4718E+0 0E+0 1.57484E+2 0E+0 0E+0
-
-1.000Pb+2     + 2.000CO3-2     = Pb(CO3)2-2
-     log_k    10.130     #99LOT/OCH
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 1.013E+1 0E+0 0E+0 0E+0 0E+0
-
-1.000Pb+2     + 1.000H2(PO4)-     = Pb(H2PO4)+
-     log_k     1.500     #74NRI
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 1.5E+0 0E+0 0E+0 0E+0 0E+0
-
-1.000Pb+2     + 2.000HS-     = Pb(HS)2
-     log_k    15.010     #06BLA/PIA
-     delta_h  -65.579    #kJ/mol        
-     # Enthalpy of formation:           -97.259        #kJ/mol        
-     -analytic 3.52107E+0 0E+0 3.42542E+3 0E+0 0E+0
-
-1.000Pb+2     + 3.000HS-     = Pb(HS)3-
-     log_k    16.260     #06BLA/PIA
-     delta_h  -73.328    #kJ/mol        
-     # Enthalpy of formation:           -121.308        #kJ/mol        
-     -analytic 3.4135E+0 0E+0 3.83018E+3 0E+0 0E+0
-
-1.000Pb+2     + 1.000NO3-     = Pb(NO3)+
-     log_k     1.060     #99LOT/OCH
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 1.06E+0 0E+0 0E+0 0E+0 0E+0
-
-1.000Pb+2     + 2.000NO3-     = Pb(NO3)2
-     log_k     1.480     #99LOT/OCH
-     delta_h  -11.012    #kJ/mol        
-     # Enthalpy of formation:           401.768        #kJ/mol        
-     -analytic -4.49217E-1 0E+0 5.75196E+2 0E+0 0E+0
-
-1.000Pb+2     - 1.000H+     + 1.000H2O     = Pb(OH)+
-     log_k    -7.510     #99LOT/OCH
-     delta_h  53.920     #kJ/mol        
-     # Enthalpy of formation:           -230.99        #kJ/mol        
-     -analytic 1.93636E+0 0E+0 -2.81643E+3 0E+0 0E+0
-
-1.000Pb+2     - 2.000H+     + 2.000H2O     = Pb(OH)2
-     log_k   -16.950     #99LOT/OCH
-     delta_h  97.824     #kJ/mol        
-     # Enthalpy of formation:           -472.916        #kJ/mol        
-     -analytic 1.88004E-1 0E+0 -5.1097E+3 0E+0 0E+0
-
-1.000Pb+2     - 3.000H+     + 3.000H2O     = Pb(OH)3-
-     log_k   -27.200     #01PER/HEF
-     delta_h  130.485    #kJ/mol        
-     # Enthalpy of formation:           -726.085        #kJ/mol        
-     -analytic -4.34004E+0 0E+0 -6.8157E+3 0E+0 0E+0
-
-1.000Pb+2     - 4.000H+     + 4.000H2O     = Pb(OH)4-2
-     log_k   -38.900     #01PER/HEF
-     delta_h  197.474    #kJ/mol        
-     # Enthalpy of formation:           -944.926        #kJ/mol        
-     -analytic -4.30409E+0 0E+0 -1.03148E+4 0E+0 0E+0
-
-1.000Pb+2     + 1.000SO4-2     = Pb(SO4)
-     log_k     2.820     #99LOT/OCH
-     delta_h   6.861     #kJ/mol        
-     # Enthalpy of formation:           -901.559        #kJ/mol        
-     -analytic 4.02199E+0 0E+0 -3.58374E+2 0E+0 0E+0
-
-1.000Pb+2     + 2.000SO4-2     = Pb(SO4)2-2
-     log_k     3.470     #97MAR/SMI
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 3.47E+0 0E+0 0E+0 0E+0 0E+0
-
-1.000Pb+2     + 1.000SeO3-2     = Pb(SeO3)
-     log_k     5.730     #01SEB/POT2
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 5.73E+0 0E+0 0E+0 0E+0 0E+0
-
-2.000Pb+2     - 1.000H+     + 1.000H2O     = Pb2(OH)+3
-     log_k    -7.180     #99LOT/OCH
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic -7.18E+0 0E+0 0E+0 0E+0 0E+0
-
-4.000Pb+2     - 4.000H+     + 4.000H2O     = Pb4(OH)4+4
-     log_k   -20.630     #99LOT/OCH
-     delta_h  82.038     #kJ/mol        
-     # Enthalpy of formation:           -1057.602        #kJ/mol        
-     -analytic -6.25758E+0 0E+0 -4.28514E+3 0E+0 0E+0
-
-6.000Pb+2     - 8.000H+     + 8.000H2O     = Pb6(OH)8+4
-     log_k   -42.680     #99LOT/OCH
-     delta_h  192.157    #kJ/mol        
-     # Enthalpy of formation:           -2088.963        #kJ/mol        
-     -analytic -9.01559E+0 0E+0 -1.0037E+4 0E+0 0E+0
-
-1.000Pb+2     + 1.000Br-     = PbBr+
-     log_k     1.700     #82HÖG
-     delta_h   4.228     #kJ/mol        
-     # Enthalpy of formation:           -116.262        #kJ/mol        
-     -analytic 2.44071E+0 0E+0 -2.20843E+2 0E+0 0E+0
-
-1.000Pb+2     + 2.000Br-     = PbBr2
-     log_k     1.900     #82HÖG
-     delta_h  10.991     #kJ/mol        
-     # Enthalpy of formation:           -230.909        #kJ/mol        
-     -analytic 3.82554E+0 0E+0 -5.74099E+2 0E+0 0E+0
-
-1.000Pb+2     + 3.000Br-     = PbBr3-
-     log_k     2.900     #82HÖG
-     delta_h  10.653     #kJ/mol        
-     # Enthalpy of formation:           -352.657        #kJ/mol        
-     -analytic 4.76632E+0 0E+0 -5.56444E+2 0E+0 0E+0
-
-1.000Pb+2     + 1.000Cl-     = PbCl+
-     log_k     1.440     #97SVE/SHO
-     delta_h   4.318     #kJ/mol        
-     # Enthalpy of formation:           -161.842        #kJ/mol        
-     -analytic 2.19648E+0 0E+0 -2.25545E+2 0E+0 0E+0
-
-1.000Pb+2     + 2.000Cl-     = PbCl2
-     log_k     2.000     #97SVE/SHO
-     delta_h   7.949     #kJ/mol        
-     # Enthalpy of formation:           -325.291        #kJ/mol        
-     -analytic 3.3926E+0 0E+0 -4.15205E+2 0E+0 0E+0
-
-1.000Pb+2     + 3.000Cl-     = PbCl3-
-     log_k     1.690     #97SVE/SHO
-     delta_h   7.813     #kJ/mol        
-     # Enthalpy of formation:           -492.507        #kJ/mol        
-     -analytic 3.05878E+0 0E+0 -4.08101E+2 0E+0 0E+0
-
-1.000Pb+2     + 4.000Cl-     = PbCl4-2
-     log_k     1.400     #97SVE/SHO
-     delta_h   1.323     #kJ/mol        
-     # Enthalpy of formation:           -666.077        #kJ/mol        
-     -analytic 1.63178E+0 0E+0 -6.9105E+1 0E+0 0E+0
-
-1.000Pb+2     + 1.000F-     = PbF+
-     log_k     2.270     #99LOT/OCH
-     delta_h  -4.054     #kJ/mol        
-     # Enthalpy of formation:           -338.484        #kJ/mol        
-     -analytic 1.55977E+0 0E+0 2.11755E+2 0E+0 0E+0
-
-1.000Pb+2     + 2.000F-     = PbF2
-     log_k     3.010     #99LOT/OCH
-     delta_h  -8.881     #kJ/mol        
-     # Enthalpy of formation:           -678.661        #kJ/mol        
-     -analytic 1.45412E+0 0E+0 4.63886E+2 0E+0 0E+0
-
-1.000Pb+2     - 1.000H+     + 1.000H2(PO4)-     = PbHPO4
-     log_k    -4.110     #74NRI
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic -4.11E+0 0E+0 0E+0 0E+0 0E+0
-
-1.000Pb+2     + 1.000I-     = PbI+
-     log_k     1.980     #82HÖG
-     delta_h   3.874     #kJ/mol        
-     # Enthalpy of formation:           -51.986        #kJ/mol        
-     -analytic 2.65869E+0 0E+0 -2.02353E+2 0E+0 0E+0
-
-1.000Pb+2     + 2.000I-     = PbI2
-     log_k     3.150     #82HÖG
-     delta_h   7.106     #kJ/mol        
-     # Enthalpy of formation:           -105.534        #kJ/mol        
-     -analytic 4.39492E+0 0E+0 -3.71172E+2 0E+0 0E+0
-
-1.000Pb+2     + 3.000I-     = PbI3-
-     log_k     3.810     #82HÖG
-     delta_h   3.163     #kJ/mol        
-     # Enthalpy of formation:           -166.257        #kJ/mol        
-     -analytic 4.36413E+0 0E+0 -1.65215E+2 0E+0 0E+0
-
-1.000Pb+2     + 4.000I-     = PbI4-2
-     log_k     3.750     #82HÖG
-     delta_h  -15.561    #kJ/mol        
-     # Enthalpy of formation:           -241.761        #kJ/mol        
-     -analytic 1.02383E+0 0E+0 8.12806E+2 0E+0 0E+0
-
-1.000Pb+2     + 1.000Pyrophos-4     = PbPyrophos-2
-     log_k     8.330     
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 8.33E+0 0E+0 0E+0 0E+0 0E+0
-
-1.000Pd+2     + 1.000CO3-2     = Pd(CO3)
-     log_k     6.830     #87BRO/WAN
-     delta_h  -8.829     #kJ/mol        
-     # Enthalpy of formation:           -494.175        #kJ/mol        
-     -analytic 5.28323E+0 0E+0 4.6117E+2 0E+0 0E+0
-
-1.000Pd+2     + 2.000CO3-2     = Pd(CO3)2-2
-     log_k    12.530     #87BRO/WAN
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 1.253E+1 0E+0 0E+0 0E+0 0E+0
-
-1.000Pd+2     + 1.000NH3     = Pd(NH3)+2
-     log_k     9.600     #68RAS/JOR
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 9.6E+0 0E+0 0E+0 0E+0 0E+0
-
-1.000Pd+2     + 2.000NH3     = Pd(NH3)2+2
-     log_k    18.500     #68RAS/JOR
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 1.85E+1 0E+0 0E+0 0E+0 0E+0
-
-1.000Pd+2     + 3.000NH3     = Pd(NH3)3+2
-     log_k    26.000     #68RAS/JOR
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 2.6E+1 0E+0 0E+0 0E+0 0E+0
-
-1.000Pd+2     + 4.000NH3     = Pd(NH3)4+2
-     log_k    32.800     #68RAS/JOR
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 3.28E+1 0E+0 0E+0 0E+0 0E+0
-
-- 1.000H+     + 1.000Pd+2     + 1.000H2O     = Pd(OH)+
-     log_k    -1.860     #70NAB/KAL
-     delta_h  11.900     #kJ/mol        
-     # Enthalpy of formation:           -84.047        #kJ/mol        
-     -analytic 2.24787E-1 0E+0 -6.21579E+2 0E+0 0E+0
-
-- 2.000H+     + 1.000Pd+2     + 2.000H2O     = Pd(OH)2
-     log_k    -3.790     #70NAB/KAL
-     delta_h  15.293     #kJ/mol        
-     # Enthalpy of formation:           -366.483        #kJ/mol        
-     -analytic -1.11079E+0 0E+0 -7.98808E+2 0E+0 0E+0
-
-- 3.000H+     + 1.000Pd+2     + 3.000H2O     = Pd(OH)3-
-     log_k   -15.930     #70NAB/KAL
-     delta_h  54.863     #kJ/mol        
-     # Enthalpy of formation:           -612.744        #kJ/mol        
-     -analytic -6.31843E+0 0E+0 -2.86569E+3 0E+0 0E+0
-
-- 4.000H+     + 1.000Pd+2     + 4.000H2O     = Pd(OH)4-2
-     log_k   -29.360     #70NAB/KAL
-     delta_h  118.563    #kJ/mol        
-     # Enthalpy of formation:           -834.874        #kJ/mol        
-     -analytic -8.58868E+0 0E+0 -6.19297E+3 0E+0 0E+0
-
-1.000Pd+2     + 1.000SO4-2     = Pd(SO4)
-     log_k     2.910     #87BRO/WAN
-     delta_h   4.596     #kJ/mol        
-     # Enthalpy of formation:           -714.86        #kJ/mol        
-     -analytic 3.71518E+0 0E+0 -2.40065E+2 0E+0 0E+0
-
-1.000Pd+2     + 2.000SO4-2     = Pd(SO4)2-2
-     log_k     4.170     #82HOG
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 4.17E+0 0E+0 0E+0 0E+0 0E+0
-
-1.000Pd+2     + 1.000Br-     = PdBr+
-     log_k     5.770     #72ELD
-     delta_h  -30.140    #kJ/mol        
-     # Enthalpy of formation:           38.344        #kJ/mol        
-     -analytic 4.89706E-1 0E+0 1.57432E+3 0E+0 0E+0
-
-1.000Pd+2     + 2.000Br-     = PdBr2
-     log_k    10.060     #72ELD
-     delta_h  -57.708    #kJ/mol        
-     # Enthalpy of formation:           -110.645        #kJ/mol        
-     -analytic -4.99928E-2 0E+0 3.01429E+3 0E+0 0E+0
-
-1.000Pd+2     + 3.000Br-     = PdBr3-
-     log_k    13.750     #72ELD
-     delta_h  -92.385    #kJ/mol        
-     # Enthalpy of formation:           -266.731        #kJ/mol        
-     -analytic -2.43513E+0 0E+0 4.8256E+3 0E+0 0E+0
-
-1.000Pd+2     + 4.000Br-     = PdBr4-2
-     log_k    15.110     #72ELD
-     delta_h -126.683    #kJ/mol        
-     # Enthalpy of formation:           -422.439        #kJ/mol        
-     -analytic -7.08388E+0 0E+0 6.6171E+3 0E+0 0E+0
-
-1.000Pd+2     + 1.000Cl-     = PdCl+
-     log_k     5.100     #99LOT/OCH
-     delta_h  -24.542    #kJ/mol        
-     # Enthalpy of formation:           -1.739        #kJ/mol        
-     -analytic 8.00432E-1 0E+0 1.28192E+3 0E+0 0E+0
-
-1.000Pd+2     + 2.000Cl-     = PdCl2
-     log_k     8.300     #99LOT/OCH
-     delta_h  -47.297    #kJ/mol        
-     # Enthalpy of formation:           -191.573        #kJ/mol        
-     -analytic 1.39334E-2 0E+0 2.47049E+3 0E+0 0E+0
-
-- 1.000H+     + 1.000Pd+2     + 3.000Cl-     + 1.000H2O     = PdCl3(OH)-2
-     log_k     2.310     #00BYR/YAO
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 2.31E+0 0E+0 0E+0 0E+0 0E+0
-
-1.000Pd+2     + 3.000Cl-     = PdCl3-
-     log_k    10.900     #99LOT/OCH
-     delta_h  -77.344    #kJ/mol        
-     # Enthalpy of formation:           -388.7        #kJ/mol        
-     -analytic -2.65007E+0 0E+0 4.03995E+3 0E+0 0E+0
-
-1.000Pd+2     + 4.000Cl-     = PdCl4-2
-     log_k    11.700     #99LOT/OCH
-     delta_h -112.469    #kJ/mol        
-     # Enthalpy of formation:           -590.906        #kJ/mol        
-     -analytic -8.00369E+0 0E+0 5.87466E+3 0E+0 0E+0
-
-1.000Pd+2     + 1.000I-     = PdI+
-     log_k    10.400     #89BAE/McK
-     delta_h  -58.201    #kJ/mol        
-     # Enthalpy of formation:           74.902        #kJ/mol        
-     -analytic 2.03637E-1 0E+0 3.04005E+3 0E+0 0E+0
-
-1.000Pd+2     + 2.000I-     = PdI2
-     log_k    14.500     #97BOU
-     delta_h  -83.420    #kJ/mol        
-     # Enthalpy of formation:           -7.096        #kJ/mol        
-     -analytic -1.14535E-1 0E+0 4.35732E+3 0E+0 0E+0
-
-1.000Pd+2     + 3.000I-     = PdI3-
-     log_k    18.600     #97BOU
-     delta_h -121.750    #kJ/mol        
-     # Enthalpy of formation:           -102.207        #kJ/mol        
-     -analytic -2.72965E+0 0E+0 6.35944E+3 0E+0 0E+0
-
-1.000Pd+2     + 4.000I-     = PdI4-2
-     log_k    24.640     
-     delta_h -190.052    #kJ/mol        
-     # Enthalpy of formation:           -227.288        #kJ/mol        
-     -analytic -8.65563E+0 0E+0 9.92709E+3 0E+0 0E+0
-
-1.000Pu+3     + 1.000Acetate-     = Pu(Acetate)+2
-     log_k     2.850     #69MOS
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 2.85E+0 0E+0 0E+0 0E+0 0E+0
-
-1.000Pu+4     + 1.000Acetate-     = Pu(Acetate)+3
-     log_k     5.930     #62SCH/NEB
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 5.93E+0 0E+0 0E+0 0E+0 0E+0
-
-1.000Pu+3     + 2.000Acetate-     = Pu(Acetate)2+
-     log_k     5.060     #69MOS
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 5.06E+0 0E+0 0E+0 0E+0 0E+0
-
-1.000Pu+4     + 2.000Acetate-     = Pu(Acetate)2+2
-     log_k    10.090     #62SCH/NEB
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 1.009E+1 0E+0 0E+0 0E+0 0E+0
-
-1.000Pu+3     + 3.000Acetate-     = Pu(Acetate)3
-     log_k     6.570     #69MOS
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 6.57E+0 0E+0 0E+0 0E+0 0E+0
-
-1.000Pu+3     + 1.000CO3-2     = Pu(CO3)+
-     log_k     7.640     #Estimated by correlation with An(III) in function of ionic radii
-     delta_h  152.754    #kJ/mol        
-     # Enthalpy of formation:           -1114.266        #kJ/mol        
-     -analytic 3.44013E+1 0E+0 -7.97889E+3 0E+0 0E+0
-
-1.000Pu+4     - 2.000H+     + 2.000CO3-2     + 2.000H2O     = Pu(CO3)2(OH)2-2
-     log_k    16.760     #99RAI/HES1
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 1.676E+1 0E+0 0E+0 0E+0 0E+0
-
-1.000Pu+3     + 2.000CO3-2     = Pu(CO3)2-
-     log_k    12.540     #Estimated by correlation with An(III) in function of ionic radii
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 1.254E+1 0E+0 0E+0 0E+0 0E+0
-
-1.000Pu+3     + 3.000CO3-2     = Pu(CO3)3-3
-     log_k    16.400     #Estimated by correlation with An(III) in function of ionic radii
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 1.64E+1 0E+0 0E+0 0E+0 0E+0
-
-1.000Pu+4     + 4.000CO3-2     = Pu(CO3)4-4
-     log_k    37.000     #03GUI/FAN
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 3.7E+1 0E+0 0E+0 0E+0 0E+0
-
-1.000Pu+4     + 5.000CO3-2     = Pu(CO3)5-6
-     log_k    35.650     #03GUI/FAN
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 3.565E+1 0E+0 0E+0 0E+0 0E+0
-
-1.000Pu+4     + 1.000Edta-4     = Pu(Edta)
-     log_k    31.800     
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 3.18E+1 0E+0 0E+0 0E+0 0E+0
-
-1.000Pu+3     + 1.000Edta-4     = Pu(Edta)-
-     log_k    20.180     #05HUM/AND
-     delta_h  -8.700     #kJ/mol        
-     # Enthalpy of formation:           -2305.29        #kJ/mol        
-     -analytic 1.86558E+1 0E+0 4.54432E+2 0E+0 0E+0
-
-1.000Pu+3     + 1.000H2(PO4)-     = Pu(H2PO4)+2
-     log_k     2.200     #10RAI/MOO
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 2.2E+0 0E+0 0E+0 0E+0 0E+0
-
-1.000Pu+3     + 1.000H+     + 1.000Edta-4     = Pu(HEdta)
-     log_k    22.020     #05HUM/AND
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 2.202E+1 0E+0 0E+0 0E+0 0E+0
-
-1.000Pu+3     - 1.000H+     + 1.000H2(PO4)-     = Pu(HPO4)+
-     log_k    -1.820     #Estimated by correlation with An(III) in function of ionic radii
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic -1.82E+0 0E+0 0E+0 0E+0 0E+0
-
-1.000Pu+3     - 2.000H+     + 2.000H2(PO4)-     = Pu(HPO4)2-
-     log_k    -5.460     #Estimated by correlation with An(III) in function of ionic radii
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic -5.46E+0 0E+0 0E+0 0E+0 0E+0
-
-1.000Pu+3     + 1.000NO3-     = Pu(NO3)+2
-     log_k     1.330     #95SIL/BID, LogK selected in analogy to Am (NEA recommendation 95SIL/BID)
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 1.33E+0 0E+0 0E+0 0E+0 0E+0
-
-1.000Pu+4     + 1.000NO3-     = Pu(NO3)+3
-     log_k     1.950     #01LEM/FUG
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 1.95E+0 0E+0 0E+0 0E+0 0E+0
-
-1.000Pu+3     + 1.000Nta-3     = Pu(Nta)
-     log_k    13.100     #95AKR/BOU
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 1.31E+1 0E+0 0E+0 0E+0 0E+0
-
-1.000Pu+4     + 1.000Nta-3     = Pu(Nta)+
-     log_k    21.000     #95AKR/BOU
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 2.1E+1 0E+0 0E+0 0E+0 0E+0
-
-1.000Pu+3     - 1.000H+     + 1.000H2O     = Pu(OH)+2
-     log_k    -6.900     #01LEM/FUG
-     delta_h  78.274     #kJ/mol        
-     # Enthalpy of formation:           -799.346        #kJ/mol        
-     -analytic 6.813E+0 0E+0 -4.08853E+3 0E+0 0E+0
-
-1.000Pu+4     - 1.000H+     + 1.000H2O     = Pu(OH)+3
-     log_k     0.600     #99NEC, 01NEC/KIM, 03GUI/FAN
-     delta_h  36.000     #kJ/mol        #01LEM/FUG
-     # Enthalpy of formation:           -789.725        #kJ/mol        
-     -analytic 6.90692E+0 0E+0 -1.88041E+3 0E+0 0E+0
-
-1.000Pu+3     - 2.000H+     + 2.000H2O     = Pu(OH)2+
-     log_k   -15.900     #80ALL/KIP
-     delta_h  150.342    #kJ/mol        
-     # Enthalpy of formation:           -1013.108        #kJ/mol        
-     -analytic 1.04387E+1 0E+0 -7.8529E+3 0E+0 0E+0
-
-1.000Pu+4     - 2.000H+     + 2.000H2O     = Pu(OH)2+2
-     log_k     0.600     #99NEC, 01NEC/KIM, 03GUI/FAN
-     delta_h  49.569     #kJ/mol        
-     # Enthalpy of formation:           -1061.986        #kJ/mol        
-     -analytic 9.2841E+0 0E+0 -2.58917E+3 0E+0 0E+0
-
-1.000Pu+3     - 3.000H+     + 3.000H2O     = Pu(OH)3
-     log_k   -25.300     #80ALL/KIP
-     delta_h  227.540    #kJ/mol        
-     # Enthalpy of formation:           -1221.74        #kJ/mol        
-     -analytic 1.45632E+1 0E+0 -1.18852E+4 0E+0 0E+0
-
-1.000Pu+4     - 3.000H+     + 1.000HGlu-     + 3.000H2O     = Pu(OH)3(HGlu)
-     log_k     4.750     #06GAO/MON
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 4.75E+0 0E+0 0E+0 0E+0 0E+0
-
-1.000Pu+4     - 3.000H+     + 1.000HIsa-     + 3.000H2O     = Pu(OH)3(HIsa)
-     log_k     4.750     #06GAO/MON
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 4.75E+0 0E+0 0E+0 0E+0 0E+0
-
-1.000Pu+4     - 3.000H+     + 2.000HIsa-     + 3.000H2O     = Pu(OH)3(HIsa)2-
-     log_k     6.860     #06GAO/MON
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 6.86E+0 0E+0 0E+0 0E+0 0E+0
-
-1.000Pu+4     - 3.000H+     + 3.000H2O     = Pu(OH)3+
-     log_k    -2.300     #99NEC, 01NEC/KIM, 03GUI/FAN
-     delta_h  68.543     #kJ/mol        
-     # Enthalpy of formation:           -1328.842        #kJ/mol        
-     -analytic 9.7082E+0 0E+0 -3.58024E+3 0E+0 0E+0
-
-1.000Pu+4     - 4.000H+     + 4.000H2O     = Pu(OH)4
-     log_k    -8.500     #03GUI/FAN
-     delta_h  99.049     #kJ/mol        
-     # Enthalpy of formation:           -1584.166        #kJ/mol        
-     -analytic 8.85261E+0 0E+0 -5.17368E+3 0E+0 0E+0
-
-1.000Pu+4     - 4.000H+     + 1.000HGlu-     + 4.000H2O     = Pu(OH)4(HGlu)-
-     log_k    -2.700     #06GAO/MON
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic -2.7E+0 0E+0 0E+0 0E+0 0E+0
-
-1.000Pu+4     - 4.000H+     + 1.000HIsa-     + 4.000H2O     = Pu(OH)4(HIsa)-
-     log_k    -3.600     #06GAO/MON
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic -3.6E+0 0E+0 0E+0 0E+0 0E+0
-
-1.000Pu+4     - 4.000H+     + 2.000HIsa-     + 4.000H2O     = Pu(OH)4(HIsa)2-2
-     log_k     0.700     #06GAO/MON
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 7E-1 0E+0 0E+0 0E+0 0E+0
-
-1.000Pu+4     + 1.000Ox-2     = Pu(Ox)+2
-     log_k    11.400     #05HUM/AND
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 1.14E+1 0E+0 0E+0 0E+0 0E+0
-
-1.000Pu+4     + 2.000Ox-2     = Pu(Ox)2
-     log_k    20.600     #05HUM/AND
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 2.06E+1 0E+0 0E+0 0E+0 0E+0
-
-1.000Pu+3     + 2.000Ox-2     = Pu(Ox)2-
-     log_k    10.620     #12GRI/GAR2
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 1.062E+1 0E+0 0E+0 0E+0 0E+0
-
-1.000Pu+4     + 3.000Ox-2     = Pu(Ox)3-2
-     log_k    25.690     #05HUM/AND
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 2.569E+1 0E+0 0E+0 0E+0 0E+0
-
-1.000Pu+3     + 3.000Ox-2     = Pu(Ox)3-3
-     log_k    13.220     #12GRI/GAR2
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 1.322E+1 0E+0 0E+0 0E+0 0E+0
-
-1.000Pu+3     - 4.000H+     + 2.000H2(PO4)-     = Pu(PO4)2-3
-     log_k   -19.730     #Estimated by correlation with An(III) in function of ionic radii
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic -1.973E+1 0E+0 0E+0 0E+0 0E+0
-
-1.000Pu+3     + 1.000SO4-2     = Pu(SO4)+
-     log_k     3.910     #01LEM/FUG
-     delta_h  17.240     #kJ/mol        #01LEM/FUG
-     # Enthalpy of formation:           -1483.89        #kJ/mol        
-     -analytic 6.93031E+0 0E+0 -9.00507E+2 0E+0 0E+0
-
-1.000Pu+4     + 1.000SO4-2     = Pu(SO4)+2
-     log_k     6.890     #01LEM/FUG
-     delta_h  13.753     #kJ/mol        
-     # Enthalpy of formation:           -1435.482        #kJ/mol        
-     -analytic 9.29942E+0 0E+0 -7.18368E+2 0E+0 0E+0
-
-1.000Pu+4     + 2.000SO4-2     = Pu(SO4)2
-     log_k    11.140     #01LEM/FUG
-     delta_h  43.906     #kJ/mol        
-     # Enthalpy of formation:           -2314.669        #kJ/mol        
-     -analytic 1.8832E+1 0E+0 -2.29337E+3 0E+0 0E+0
-
-1.000Pu+3     + 2.000SO4-2     = Pu(SO4)2-
-     log_k     5.700     #01LEM/FUG
-     delta_h  11.880     #kJ/mol        #01LEM/FUG
-     # Enthalpy of formation:           -2398.59        #kJ/mol        
-     -analytic 7.78128E+0 0E+0 -6.20535E+2 0E+0 0E+0
-
-1.000Pu+4     + 1.000Br-     = PuBr+3
-     log_k     1.600     #01LEM/FUG
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 1.6E+0 0E+0 0E+0 0E+0 0E+0
-
-1.000Pu+4     + 1.000Cl-     = PuCl+3
-     log_k     1.800     #01LEM/FUG
-     delta_h  19.820     #kJ/mol        
-     # Enthalpy of formation:           -687.155        #kJ/mol        
-     -analytic 5.27231E+0 0E+0 -1.03527E+3 0E+0 0E+0
-
-1.000Pu+4     + 1.000F-     = PuF+3
-     log_k     8.840     #01LEM/FUG
-     delta_h   9.100     #kJ/mol        #01LEM/FUG
-     # Enthalpy of formation:           -866.145        #kJ/mol        
-     -analytic 1.04342E+1 0E+0 -4.75325E+2 0E+0 0E+0
-
-1.000Pu+4     + 2.000F-     = PuF2+2
-     log_k    15.700     #01LEM/FUG
-     delta_h  11.000     #kJ/mol        #01LEM/FUG
-     # Enthalpy of formation:           -1199.595        #kJ/mol        
-     -analytic 1.76271E+1 0E+0 -5.74569E+2 0E+0 0E+0
-
-1.000Pu+4     + 3.000F-     = PuF3+
-     log_k    20.110     #01LEM/FUG
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 2.011E+1 0E+0 0E+0 0E+0 0E+0
-
-1.000Pu+4     + 1.000H+     + 1.000H2(PO4)-     = PuH3PO4+4
-     log_k     4.540     #01LEM/FUG
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 4.54E+0 0E+0 0E+0 0E+0 0E+0
-
-1.000Pu+3     + 1.000I-     = PuI+2
-     log_k     1.100     #01LEM/FUG
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 1.1E+0 0E+0 0E+0 0E+0 0E+0
-
-1.000Pu+4     + 1.000I-     = PuI+3
-     log_k     1.620     
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 1.62E+0 0E+0 0E+0 0E+0 0E+0
-
-1.000PuO2+2     + 1.000Acetate-     = PuO2(Acetate)+
-     log_k     2.870     #11RIC/GRI
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 2.87E+0 0E+0 0E+0 0E+0 0E+0
-
-1.000PuO2+2     + 2.000Acetate-     = PuO2(Acetate)2
-     log_k     4.770     #11RIC/GRI
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 4.77E+0 0E+0 0E+0 0E+0 0E+0
-
-1.000PuO2+2     + 3.000Acetate-     = PuO2(Acetate)3-
-     log_k     6.190     #11RIC/GRI
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 6.19E+0 0E+0 0E+0 0E+0 0E+0
-
-1.000PuO2+2     + 1.000CO3-2     = PuO2(CO3)
-     log_k     9.500     #03GUI/FAN
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 9.5E+0 0E+0 0E+0 0E+0 0E+0
-
-1.000PuO2+2     + 2.000CO3-2     = PuO2(CO3)2-2
-     log_k    14.700     #03GUI/FAN
-     delta_h  -27.000    #kJ/mol        #03GUI/FAN
-     # Enthalpy of formation:           -2199.496        #kJ/mol        
-     -analytic 9.96981E+0 0E+0 1.41031E+3 0E+0 0E+0
-
-1.000PuO2+2     + 3.000CO3-2     = PuO2(CO3)3-4
-     log_k    18.000     #03GUI/FAN
-     delta_h  -38.600    #kJ/mol        #03GUI/FAN
-     # Enthalpy of formation:           -2886.326        #kJ/mol        
-     -analytic 1.12376E+1 0E+0 2.01622E+3 0E+0 0E+0
-
-1.000PuO2+     + 3.000CO3-2     = PuO2(CO3)3-5
-     log_k     5.030     
-     delta_h  -19.110    #kJ/mol        #01LEM/FUG
-     # Enthalpy of formation:           -2954.927        #kJ/mol        
-     -analytic 1.68208E+0 0E+0 9.98183E+2 0E+0 0E+0
-
-2.000UO2+2     + 1.000PuO2+2     + 6.000CO3-2     = PuO2(CO3)6(UO2)2-6
-     log_k    53.480     #03GUI/FAN
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 5.348E+1 0E+0 0E+0 0E+0 0E+0
-
-1.000PuO2+     - 1.000H+     + 1.000H2(PO4)-     = PuO2(HPO4)-
-     log_k    -4.860     #NEA Guidelines in 01LEM/FUG
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic -4.86E+0 0E+0 0E+0 0E+0 0E+0
-
-1.000PuO2+2     + 1.000Nta-3     = PuO2(Nta)-
-     log_k    11.000     #95AKR/BOU
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 1.1E+1 0E+0 0E+0 0E+0 0E+0
-
-1.000PuO2+     + 1.000Nta-3     = PuO2(Nta)-2
-     log_k     7.500     #95AKR/BOU
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 7.5E+0 0E+0 0E+0 0E+0 0E+0
-
-1.000PuO2+2     - 1.000H+     + 1.000H2O     = PuO2(OH)+
-     log_k    -5.500     #01LEM/FUG
-     delta_h  28.000     #kJ/mol        #01LEM/FUG
-     # Enthalpy of formation:           -1079.866        #kJ/mol        
-     -analytic -5.94618E-1 0E+0 -1.46254E+3 0E+0 0E+0
-
-1.000PuO2+2     - 2.000H+     + 2.000H2O     = PuO2(OH)2
-     log_k   -13.200     #01LEM/FUG
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic -1.32E+1 0E+0 0E+0 0E+0 0E+0
-
-1.000PuO2+2     - 1.000H+     + 1.000H4(SiO4)     = PuO2(OSi(OH)3)+
-     log_k    -3.640     #03YUS/FED
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic -3.64E+0 0E+0 0E+0 0E+0 0E+0
-
-1.000PuO2+2     + 1.000Ox-2     = PuO2(Ox)
-     log_k     7.000     #95AKR/BOU
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 7E+0 0E+0 0E+0 0E+0 0E+0
-
-1.000PuO2+2     + 2.000Ox-2     = PuO2(Ox)2-2
-     log_k    10.500     #73POR/DEP in 95AKR/BOU
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 1.05E+1 0E+0 0E+0 0E+0 0E+0
-
-1.000PuO2+2     + 1.000Phthalat-2     = PuO2(Phthalat)
-     log_k     5.760     #11GRI/COL3
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 5.76E+0 0E+0 0E+0 0E+0 0E+0
-
-1.000PuO2+2     + 1.000SO4-2     = PuO2(SO4)
-     log_k     3.380     #01LEM/FUG
-     delta_h  16.100     #kJ/mol        #01LEM/FUG
-     # Enthalpy of formation:           -1715.276        #kJ/mol        
-     -analytic 6.20059E+0 0E+0 -8.4096E+2 0E+0 0E+0
-
-1.000PuO2+     + 1.000SO4-2     = PuO2(SO4)-
-     log_k     0.440     #Duro et al. (2006), In analogy to NpO2(SO4)-
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 4.4E-1 0E+0 0E+0 0E+0 0E+0
-
-1.000PuO2+2     + 2.000SO4-2     = PuO2(SO4)2-2
-     log_k     4.400     #01LEM/FUG
-     delta_h  43.000     #kJ/mol        #01LEM/FUG
-     # Enthalpy of formation:           -2597.716        #kJ/mol        
-     -analytic 1.19333E+1 0E+0 -2.24604E+3 0E+0 0E+0
-
-1.000PuO2+     + 1.000CO3-2     = PuO2CO3-
-     log_k     5.120     #01LEM/FUG
-     delta_h  44.874     #kJ/mol        
-     # Enthalpy of formation:           -1540.483        #kJ/mol        
-     -analytic 1.29816E+1 0E+0 -2.34393E+3 0E+0 0E+0
-
-1.000PuO2+2     + 1.000Cl-     = PuO2Cl+
-     log_k     0.230     #03GUI/FAN
-     delta_h   4.187     #kJ/mol        
-     # Enthalpy of formation:           -984.929        #kJ/mol        
-     -analytic 9.6353E-1 0E+0 -2.18702E+2 0E+0 0E+0
-
-1.000PuO2+2     + 2.000Cl-     = PuO2Cl2
-     log_k    -1.150     #03GUI/FAN
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic -1.15E+0 0E+0 0E+0 0E+0 0E+0
-
-1.000PuO2+     + 1.000F-     = PuO2F
-     log_k     1.200     #In analogy to NpO2)F
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 1.2E+0 0E+0 0E+0 0E+0 0E+0
-
-1.000PuO2+2     + 1.000F-     = PuO2F+
-     log_k     4.560     #01LEM/FUG
-     delta_h  -3.653     #kJ/mol        
-     # Enthalpy of formation:           -1161.039        #kJ/mol        
-     -analytic 3.92002E+0 0E+0 1.90809E+2 0E+0 0E+0
-
-1.000PuO2+2     + 2.000F-     = PuO2F2
-     log_k     7.250     #01LEM/FUG
-     delta_h   1.208     #kJ/mol        
-     # Enthalpy of formation:           -1491.528        #kJ/mol        
-     -analytic 7.46163E+0 0E+0 -6.30981E+1 0E+0 0E+0
-
-1.000PuO2+2     + 3.000F-     = PuO2F3-
-     log_k     9.590     #85SAW/CHA
-     delta_h   2.401     #kJ/mol        
-     # Enthalpy of formation:           -1825.685        #kJ/mol        
-     -analytic 1.00106E+1 0E+0 -1.25413E+2 0E+0 0E+0
-
-1.000PuO2+2     + 1.000NO3-     = PuO2NO3+
-     log_k     0.100     #12GRI/GAR1 (LogK selected in analogy to U (NEA recommendation), logK(UO2NO3 +))
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 1E-1 0E+0 0E+0 0E+0 0E+0
-
-1.000PuO2+     - 1.000H+     + 1.000H2O     = PuO2OH
-     log_k   -11.300     #01LEM/FUG
-     delta_h  71.826     #kJ/mol        
-     # Enthalpy of formation:           -1124.131        #kJ/mol        
-     -analytic 1.28336E+0 0E+0 -3.75173E+3 0E+0 0E+0
-
-1.000Pu+3     + 1.000Ox-2     = PuOx+
-     log_k     6.490     #12GRI/GAR2
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 6.49E+0 0E+0 0E+0 0E+0 0E+0
-
-1.000Pu+3     - 2.000H+     + 1.000H2(PO4)-     = PuPO4
-     log_k    -7.920     #Estimated by correlation with An(III) in function of ionic radii
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic -7.92E+0 0E+0 0E+0 0E+0 0E+0
-
-1.000Ra+2     + 1.000CO3-2     = Ra(CO3)
-     log_k     2.500     #99SCH
-     delta_h   4.496     #kJ/mol        
-     # Enthalpy of formation:           -1198.76        #kJ/mol        
-     -analytic 3.28766E+0 0E+0 -2.34842E+2 0E+0 0E+0
-
-1.000H+     + 1.000Ra+2     + 1.000CO3-2     = Ra(HCO3)+
-     log_k    10.920     #02ILE/TWE
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 1.092E+1 0E+0 0E+0 0E+0 0E+0
-
-- 1.000H+     + 1.000Ra+2     + 1.000H2O     = Ra(OH)+
-     log_k   -13.490     
-     delta_h  60.417     #kJ/mol        #85LAN/RIE
-     # Enthalpy of formation:           -753.438        #kJ/mol        
-     -analytic -2.90541E+0 0E+0 -3.1558E+3 0E+0 0E+0
-
-- 2.000H+     + 1.000Ra+2     + 2.000H2O     = Ra(OH)2
-     log_k   -28.070     
-     delta_h  112.197    #kJ/mol        
-     # Enthalpy of formation:           -987.488        #kJ/mol        
-     -analytic -8.41396E+0 0E+0 -5.86045E+3 0E+0 0E+0
-
-1.000Ra+2     + 1.000SO4-2     = Ra(SO4)
-     log_k     2.760     
-     delta_h   5.481     #kJ/mol        
-     # Enthalpy of formation:           -1431.884        #kJ/mol        
-     -analytic 3.72023E+0 0E+0 -2.86292E+2 0E+0 0E+0
-
-1.000Ra+2     + 1.000Cl-     = RaCl+
-     log_k    -0.100     #85LAN/RIE
-     delta_h   2.479     #kJ/mol        
-     # Enthalpy of formation:           -692.626        #kJ/mol        
-     -analytic 3.34302E-1 0E+0 -1.29487E+2 0E+0 0E+0
-
-1.000Ra+2     + 2.000Cl-     = RaCl2
-     log_k    -0.100     
-     delta_h   0.496     #kJ/mol        
-     # Enthalpy of formation:           -861.689        #kJ/mol        
-     -analytic -1.31047E-2 0E+0 -2.59078E+1 0E+0 0E+0
-
-1.000Ra+2     + 1.000F-     = RaF+
-     log_k     0.480     #87BRO/WAN
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 4.8E-1 0E+0 0E+0 0E+0 0E+0
-
-1.000Br-     + 1.000Rb+     = RbBr
-     log_k    -1.240     
-     delta_h  13.836     #kJ/mol        
-     # Enthalpy of formation:           -358.694        #kJ/mol        #97SVE/SHO
-     -analytic 1.18396E+0 0E+0 -7.22704E+2 0E+0 0E+0
-
-1.000Cl-     + 1.000Rb+     = RbCl
-     log_k    -1.010     
-     delta_h  13.189     #kJ/mol        
-     # Enthalpy of formation:           -405.011        #kJ/mol        #97SVE/SHO
-     -analytic 1.30061E+0 0E+0 -6.88908E+2 0E+0 0E+0
-
-1.000F-     + 1.000Rb+     = RbF
-     log_k     0.940     
-     delta_h   1.923     #kJ/mol        
-     # Enthalpy of formation:           -584.547        #kJ/mol        #97SVE/SHO
-     -analytic 1.27689E+0 0E+0 -1.00445E+2 0E+0 0E+0
-
-1.000I-     + 1.000Rb+     = RbI
-     log_k    -0.840     
-     delta_h   6.987     #kJ/mol        
-     # Enthalpy of formation:           -300.913        #kJ/mol        #97SVE/SHO
-     -analytic 3.84068E-1 0E+0 -3.64956E+2 0E+0 0E+0
-
-- 1.000H+     + 1.000Rb+     + 1.000H2O     = RbOH
-     log_k   -14.260     
-     delta_h  64.158     #kJ/mol        
-     # Enthalpy of formation:           -472.792        #kJ/mol        #97SHO/SAS2
-     -analytic -3.02002E+0 0E+0 -3.3512E+3 0E+0 0E+0
-
-- 1.000H+     + 1.000HS-     = S-2
-     log_k   -17.100     #04CHI
-     delta_h  73.278     #kJ/mol        
-     # Enthalpy of formation:           56.978        #kJ/mol        
-     -analytic -4.26226E+0 0E+0 -3.82757E+3 0E+0 0E+0
-
-2.000HS-     - 1.000H2O     + 0.500O2     = S2-2
-     log_k    32.450     
-     delta_h -212.123    #kJ/mol        
-     # Enthalpy of formation:           35.04        #kJ/mol        #04CHI
-     -analytic -4.7123E+0 0E+0 1.10799E+4 0E+0 0E+0
-
-2.000H+     + 2.000SO3-2     - 1.000H2O     = S2O5-2
-     log_k    12.850     #85GOL/PAR
-     delta_h   2.606     #kJ/mol        
-     # Enthalpy of formation:           -973.684        #kJ/mol        
-     -analytic 1.33066E+1 0E+0 -1.36121E+2 0E+0 0E+0
-
-2.000SO4-2     - 1.000H2O     + 2.000H+     + 0.500O2     = S2O8-2
-     log_k   -22.390     
-     delta_h  194.217    #kJ/mol        
-     # Enthalpy of formation:           -1344.7        #kJ/mol        #82WAG/EVA
-     -analytic 1.16353E+1 0E+0 -1.01446E+4 0E+0 0E+0
-
-1.000H+     + 3.000HS-     - 2.000H2O     + 1.000O2     = S3-2
-     log_k    79.470     
-     delta_h -484.686    #kJ/mol        
-     # Enthalpy of formation:           25.94        #kJ/mol        #74NAU/RYZ
-     -analytic -5.44322E+0 0E+0 2.53169E+4 0E+0 0E+0
-
-4.000H+     + 3.000SO3-2     - 2.000H2O     - 0.500O2     = S3O6-2
-     log_k    -6.170     
-     delta_h  148.117    #kJ/mol        
-     # Enthalpy of formation:           -1167.336        #kJ/mol        #04CHI
-     -analytic 1.97789E+1 0E+0 -7.73668E+3 0E+0 0E+0
-
-2.000H+     + 4.000HS-     - 3.000H2O     + 1.500O2     = S4-2
-     log_k   125.390     
-     delta_h -751.079    #kJ/mol        
-     # Enthalpy of formation:           23.01        #kJ/mol        #74NAU/RYZ
-     -analytic -6.1932E+0 0E+0 3.92315E+4 0E+0 0E+0
-
-6.000H+     + 4.000SO3-2     - 3.000H2O     - 1.500O2     = S4O6-2
-     log_k   -38.170     
-     delta_h  424.311    #kJ/mol        
-     # Enthalpy of formation:           -1224.238        #kJ/mol        #04CHI
-     -analytic 3.6166E+1 0E+0 -2.21633E+4 0E+0 0E+0
-
-3.000H+     + 5.000HS-     - 4.000H2O     + 2.000O2     = S5-2
-     log_k   171.090     
-     delta_h -1016.212   #kJ/mol        
-     # Enthalpy of formation:           21.34        #kJ/mol        #74NAU/RYZ
-     -analytic -6.94244E+0 0E+0 5.30804E+4 0E+0 0E+0
-
-8.000H+     + 5.000SO3-2     - 4.000H2O     - 2.500O2     = S5O6-2
-     log_k   -99.570     
-     delta_h  805.941    #kJ/mol        
-     # Enthalpy of formation:           -1175.704        #kJ/mol        #04CHI
-     -analytic 4.16246E+1 0E+0 -4.20972E+4 0E+0 0E+0
-
-2.000H+     + 1.000SO3-2     - 1.000H2O     = SO2
-     log_k     9.030     
-     delta_h  21.450     #kJ/mol        
-     # Enthalpy of formation:           -323.78        #kJ/mol        #85GOL/PAR
-     -analytic 1.27879E+1 0E+0 -1.12041E+3 0E+0 0E+0
-
-2.000H+     + 1.000Sb(OH)3     - 2.000H2O     = Sb(OH)+2
-     log_k     0.740     #99LOT/OCH
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 7.4E-1 0E+0 0E+0 0E+0 0E+0
-
-1.000H+     + 1.000Sb(OH)3     - 1.000H2O     = Sb(OH)2+
-     log_k     1.330     #77ANT/NEV and others recalculated
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 1.33E+0 0E+0 0E+0 0E+0 0E+0
-
-1.000H+     + 1.000Sb(OH)5     - 1.000H2O     = Sb(OH)4+
-     log_k    -3.260     #57PIT/POU in 99LOT/OCH
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic -3.26E+0 0E+0 0E+0 0E+0 0E+0
-
-- 1.000H+     + 1.000Sb(OH)3     + 1.000H2O     = Sb(OH)4-
-     log_k   -11.820     #52GAY/GAR recalculated
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic -1.182E+1 0E+0 0E+0 0E+0 0E+0
-
-- 1.000H+     + 1.000Sb(OH)5     + 1.000H2O     = Sb(OH)6-
-     log_k    -2.720     #63LEF/MAR in 76BAE/MES
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic -2.72E+0 0E+0 0E+0 0E+0 0E+0
-
-3.000H+     + 1.000Sb(OH)3     - 3.000H2O     = Sb+3
-     log_k    -0.730     #99LOT/OCH
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic -7.3E-1 0E+0 0E+0 0E+0 0E+0
-
-- 4.000H+     + 12.000Sb(OH)5     + 4.000H2O     = Sb12(OH)64-4
-     log_k    20.340     #63LEF/MAR in 76BAE/MES
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 2.034E+1 0E+0 0E+0 0E+0 0E+0
-
-- 5.000H+     + 12.000Sb(OH)5     + 5.000H2O     = Sb12(OH)65-5
-     log_k    16.720     #63LEF/MAR in 76BAE/MES
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 1.672E+1 0E+0 0E+0 0E+0 0E+0
-
-- 6.000H+     + 12.000Sb(OH)5     + 6.000H2O     = Sb12(OH)66-6
-     log_k    11.890     #63LEF/MAR in 76BAE/MES
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 1.189E+1 0E+0 0E+0 0E+0 0E+0
-
-- 7.000H+     + 12.000Sb(OH)5     + 7.000H2O     = Sb12(OH)67-7
-     log_k     6.070     #63LEF/MAR in 76BAE/MES
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 6.07E+0 0E+0 0E+0 0E+0 0E+0
-
-4.000H+     + 4.000HS-     + 2.000Sb(OH)3     - 6.000H2O     = Sb2H2S4
-     log_k    57.810     #88KRU
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 5.781E+1 0E+0 0E+0 0E+0 0E+0
-
-3.000H+     + 4.000HS-     + 2.000Sb(OH)3     - 6.000H2O     = Sb2HS4-
-     log_k    52.900     #88KRU
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 5.29E+1 0E+0 0E+0 0E+0 0E+0
-
-2.000H+     + 4.000HS-     + 2.000Sb(OH)3     - 6.000H2O     = Sb2S4-2
-     log_k    43.380     #88KRU
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 4.338E+1 0E+0 0E+0 0E+0 0E+0
-
-3.000H+     + 1.000Cl-     + 1.000Sb(OH)3     - 3.000H2O     = SbCl+2
-     log_k     2.800     #70BON/WAU and others recalculated
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 2.8E+0 0E+0 0E+0 0E+0 0E+0
-
-3.000H+     + 2.000Cl-     + 1.000Sb(OH)3     - 3.000H2O     = SbCl2+
-     log_k     3.270     #70BON/WAU and others recalculated
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 3.27E+0 0E+0 0E+0 0E+0 0E+0
-
-3.000H+     + 1.000F-     + 1.000Sb(OH)3     - 3.000H2O     = SbF+2
-     log_k     6.370     #70BON recalculated
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 6.37E+0 0E+0 0E+0 0E+0 0E+0
-
-3.000H+     + 2.000F-     + 1.000Sb(OH)3     - 3.000H2O     = SbF2+
-     log_k    12.420     #70BON recalculated
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 1.242E+1 0E+0 0E+0 0E+0 0E+0
-
-3.000H+     + 3.000F-     + 1.000Sb(OH)3     - 3.000H2O     = SbF3
-     log_k    18.200     #70BON recalculated
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 1.82E+1 0E+0 0E+0 0E+0 0E+0
-
-- 1.000H+     + 1.000HSe-     = Se-2
-     log_k   -14.910     
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic -1.491E+1 0E+0 0E+0 0E+0 0E+0
-
-2.000HSe-     - 1.000H2O     + 0.500O2     = Se2-2
-     log_k    38.490     #05OLI/NOL
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 3.849E+1 0E+0 0E+0 0E+0 0E+0
-
-1.000H+     + 3.000HSe-     - 2.000H2O     + 1.000O2     = Se3-2
-     log_k    91.220     #05OLI/NOL
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 9.122E+1 0E+0 0E+0 0E+0 0E+0
-
-2.000H+     + 4.000HSe-     - 3.000H2O     + 1.500O2     = Se4-2
-     log_k   142.350     #05OLI/NOL
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 1.4235E+2 0E+0 0E+0 0E+0 0E+0
-
-1.000H+     + 1.000Cn-     + 1.000HSe-     - 1.000H2O     + 0.500O2     = SeCn-
-     log_k    56.020     
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 5.602E+1 0E+0 0E+0 0E+0 0E+0
-
-- 1.000H+     + 2.000H4(SiO4)     - 1.000H2O     = Si2O2(OH)5-
-     log_k    -8.500     #01FEL/CHO
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic -8.5E+0 0E+0 0E+0 0E+0 0E+0
-
-- 2.000H+     + 2.000H4(SiO4)     - 1.000H2O     = Si2O3(OH)4-2
-     log_k   -19.400     #01FEL/CHO
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic -1.94E+1 0E+0 0E+0 0E+0 0E+0
-
-- 3.000H+     + 3.000H4(SiO4)     - 2.000H2O     = Si3O5(OH)5-3
-     log_k   -29.400     #01FEL/CHO
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic -2.94E+1 0E+0 0E+0 0E+0 0E+0
-
-- 3.000H+     + 3.000H4(SiO4)     - 3.000H2O     = Si3O6(OH)3-3
-     log_k   -29.300     #01FEL/CHO
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic -2.93E+1 0E+0 0E+0 0E+0 0E+0
-
-- 2.000H+     + 4.000H4(SiO4)     - 4.000H2O     = Si4O6(OH)6-2
-     log_k   -15.600     #01FEL/CHO
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic -1.56E+1 0E+0 0E+0 0E+0 0E+0
-
-- 4.000H+     + 4.000H4(SiO4)     - 3.000H2O     = Si4O7(OH)6-4
-     log_k   -39.100     #01FEL/CHO
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic -3.91E+1 0E+0 0E+0 0E+0 0E+0
-
-- 4.000H+     + 4.000H4(SiO4)     - 4.000H2O     = Si4O8(OH)4-4
-     log_k   -39.200     #01FEL/CHO
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic -3.92E+1 0E+0 0E+0 0E+0 0E+0
-
-- 6.000H+     + 6.000H4(SiO4)     - 9.000H2O     = Si6O15-6
-     log_k   -61.800     #01FEL/CHO
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic -6.18E+1 0E+0 0E+0 0E+0 0E+0
-
-1.000Sm+3     + 1.000CO3-2     = Sm(CO3)+
-     log_k     7.800     #95SPA/BRU
-     delta_h  163.392    #kJ/mol        
-     # Enthalpy of formation:           -1203.037        #kJ/mol        
-     -analytic 3.6425E+1 0E+0 -8.53455E+3 0E+0 0E+0
-
-1.000Sm+3     + 2.000CO3-2     = Sm(CO3)2-
-     log_k    12.800     #95SPA/BRU
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 1.28E+1 0E+0 0E+0 0E+0 0E+0
-
-1.000Sm+3     + 3.000CO3-2     = Sm(CO3)3-3
-     log_k    14.800     #05VER/VIT2
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 1.48E+1 0E+0 0E+0 0E+0 0E+0
-
-1.000Sm+3     + 1.000H2(PO4)-     = Sm(H2PO4)+2
-     log_k     2.350     #95SPA/BRU
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 2.35E+0 0E+0 0E+0 0E+0 0E+0
-
-1.000Sm+3     + 1.000H+     + 1.000CO3-2     = Sm(HCO3)+2
-     log_k    12.430     #95SPA/BRU
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 1.243E+1 0E+0 0E+0 0E+0 0E+0
-
-1.000Sm+3     - 1.000H+     + 1.000H2(PO4)-     = Sm(HPO4)+
-     log_k    -1.610     #95SPA/BRU
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic -1.61E+0 0E+0 0E+0 0E+0 0E+0
-
-1.000Sm+3     - 2.000H+     + 2.000H2(PO4)-     = Sm(HPO4)2-
-     log_k    -5.020     #95SPA/BRU
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic -5.02E+0 0E+0 0E+0 0E+0 0E+0
-
-1.000Sm+3     + 1.000NO3-     = Sm(NO3)+2
-     log_k     0.900     #95SPA/BRU
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 9E-1 0E+0 0E+0 0E+0 0E+0
-
-1.000Sm+3     - 1.000H+     + 1.000H2O     = Sm(OH)+2
-     log_k    -7.900     #95SPA/BRU
-     delta_h  81.304     #kJ/mol        
-     # Enthalpy of formation:           -895.725        #kJ/mol        
-     -analytic 6.34383E+0 0E+0 -4.2468E+3 0E+0 0E+0
-
-1.000Sm+3     - 2.000H+     + 2.000H2O     = Sm(OH)2+
-     log_k   -15.700     #07NEC/ALT2
-     delta_h  145.698    #kJ/mol        
-     # Enthalpy of formation:           -1117.161        #kJ/mol        
-     -analytic 9.82516E+0 0E+0 -7.61033E+3 0E+0 0E+0
-
-1.000Sm+3     - 3.000H+     + 3.000H2O     = Sm(OH)3
-     log_k   -26.200     #07NEC/ALT2
-     delta_h  228.395    #kJ/mol        
-     # Enthalpy of formation:           -1320.294        #kJ/mol        
-     -analytic 1.3813E+1 0E+0 -1.19299E+4 0E+0 0E+0
-
-1.000Sm+3     - 4.000H+     + 4.000H2O     = Sm(OH)4-
-     log_k   -40.700     #07NEC/ALT2
-     delta_h  298.594    #kJ/mol        
-     # Enthalpy of formation:           -1535.925        #kJ/mol        
-     -analytic 1.16113E+1 0E+0 -1.55966E+4 0E+0 0E+0
-
-1.000Sm+3     - 2.000H+     + 1.000H2(PO4)-     = Sm(PO4)
-     log_k    -7.460     #95SPA/BRU
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic -7.46E+0 0E+0 0E+0 0E+0 0E+0
-
-1.000Sm+3     - 4.000H+     + 2.000H2(PO4)-     = Sm(PO4)2-3
-     log_k   -18.720     #95SPA/BRU
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic -1.872E+1 0E+0 0E+0 0E+0 0E+0
-
-1.000Sm+3     + 1.000SO4-2     = Sm(SO4)+
-     log_k     3.500     #95SPA/BRU
-     delta_h  16.575     #kJ/mol        
-     # Enthalpy of formation:           -1583.964        #kJ/mol        
-     -analytic 6.40381E+0 0E+0 -8.65771E+2 0E+0 0E+0
-
-1.000Sm+3     + 2.000SO4-2     = Sm(SO4)2-
-     log_k     5.200     #95SPA/BRU
-     delta_h  24.910     #kJ/mol        
-     # Enthalpy of formation:           -2484.969        #kJ/mol        
-     -analytic 9.56404E+0 0E+0 -1.30114E+3 0E+0 0E+0
-
-1.000Sm+3     + 1.000Br-     = SmBr+2
-     log_k     0.230     #96FAL/REA
-     delta_h  17.023     #kJ/mol        
-     # Enthalpy of formation:           -795.586        #kJ/mol        
-     -analytic 3.2123E+0 0E+0 -8.89172E+2 0E+0 0E+0
-
-1.000Sm+3     + 1.000Cl-     = SmCl+2
-     log_k     0.720     #Original data 01LUO/BYR and 07LUO/BYR
-     delta_h  22.277     #kJ/mol        
-     # Enthalpy of formation:           -836.002        #kJ/mol        
-     -analytic 4.62276E+0 0E+0 -1.16361E+3 0E+0 0E+0
-
-1.000Sm+3     + 1.000F-     = SmF+2
-     log_k     4.210     #07LUO/BYR
-     delta_h  24.180     #kJ/mol        
-     # Enthalpy of formation:           -1002.369        #kJ/mol        
-     -analytic 8.44615E+0 0E+0 -1.26301E+3 0E+0 0E+0
-
-1.000Sm+3     + 2.000F-     = SmF2+
-     log_k     6.430     #Original data 99SCH/BYR and 04LUO/BYR
-     delta_h  18.850     #kJ/mol        
-     # Enthalpy of formation:           -1343.049        #kJ/mol        
-     -analytic 9.73237E+0 0E+0 -9.84603E+2 0E+0 0E+0
-
-1.000Sm+3     - 1.000H+     + 1.000H4(SiO4)     = SmSiO(OH)3+2
-     log_k    -2.620     #Orginal data 07THA/SIN and 96JEN/CHO1
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic -2.62E+0 0E+0 0E+0 0E+0 0E+0
-
-1.000Sn+2     + 1.000Cit-3     = Sn(Cit)-
-     log_k     8.700     #95AKR/BOU
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 8.7E+0 0E+0 0E+0 0E+0 0E+0
-
-1.000Sn+2     + 2.000Cit-3     = Sn(Cit)2-4
-     log_k    11.900     #95AKR/BOU
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 1.19E+1 0E+0 0E+0 0E+0 0E+0
-
-1.000Sn+2     + 1.000Edta-4     = Sn(Edta)-2
-     log_k    24.600     #95AKR/BOU
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 2.46E+1 0E+0 0E+0 0E+0 0E+0
-
-1.000Sn+2     + 2.000H+     + 1.000Edta-4     = Sn(H2Edta)
-     log_k    24.300     #95AKR/BOU
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 2.43E+1 0E+0 0E+0 0E+0 0E+0
-
-1.000Sn+2     + 1.000H+     + 1.000Edta-4     = Sn(HEdta)-
-     log_k    23.400     #95AKR/BOU
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 2.34E+1 0E+0 0E+0 0E+0 0E+0
-
-1.000Sn+2     + 1.000Nta-3     = Sn(Nta)-
-     log_k    13.400     #95AKR/BOU
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 1.34E+1 0E+0 0E+0 0E+0 0E+0
-
-1.000Sn+2     - 1.000H+     + 1.000H2O     = Sn(OH)+
-     log_k    -3.530     #12GAM/GAJ
-     delta_h  18.612     #kJ/mol        
-     # Enthalpy of formation:           -276.835        #kJ/mol        
-     -analytic -2.69322E-1 0E+0 -9.72171E+2 0E+0 0E+0
-
-1.000Sn+2     - 2.000H+     + 2.000H2O     = Sn(OH)2
-     log_k    -7.680     #12GAM/GAJ
-     delta_h  40.762     #kJ/mol        
-     # Enthalpy of formation:           -540.515        #kJ/mol        
-     -analytic -5.38815E-1 0E+0 -2.12914E+3 0E+0 0E+0
-
-1.000Sn+2     - 3.000H+     + 3.000H2O     = Sn(OH)3-
-     log_k   -61.190     #13COL/GRI
-     delta_h  344.633    #kJ/mol        
-     # Enthalpy of formation:           -522.474        #kJ/mol        
-     -analytic -8.12979E-1 0E+0 -1.80014E+4 0E+0 0E+0
-
-1.000Sn+4     - 4.000H+     + 4.000H2O     = Sn(OH)4
-     log_k     7.540     
-     delta_h  -49.215    #kJ/mol        
-     # Enthalpy of formation:           -1224.035        #kJ/mol        
-     -analytic -1.08209E+0 0E+0 2.57067E+3 0E+0 0E+0
-
-1.000Sn+4     - 5.000H+     + 5.000H2O     = Sn(OH)5-
-     log_k    -1.060     
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic -1.06E+0 0E+0 0E+0 0E+0 0E+0
-
-1.000Sn+4     - 6.000H+     + 6.000H2O     = Sn(OH)6-2
-     log_k   -11.130     
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic -1.113E+1 0E+0 0E+0 0E+0 0E+0
-
-1.000Sn+2     - 1.000H+     + 1.000Cl-     + 1.000H2O     = Sn(OH)Cl
-     log_k    -3.100     #52VAN/RHO recalculated in 02HUM/BER
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic -3.1E+0 0E+0 0E+0 0E+0 0E+0
-
-1.000Sn+2     + 1.000Ox-2     = Sn(Ox)
-     log_k     6.500     #95AKR/BOU
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 6.5E+0 0E+0 0E+0 0E+0 0E+0
-
-1.000Sn+2     + 2.000Ox-2     = Sn(Ox)2-2
-     log_k    12.900     #95AKR/BOU
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 1.29E+1 0E+0 0E+0 0E+0 0E+0
-
-1.000Sn+2     + 3.000Ox-2     = Sn(Ox)3-4
-     log_k    17.100     #95AKR/BOU
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 1.71E+1 0E+0 0E+0 0E+0 0E+0
-
-1.000Sn+2     + 1.000SO4-2     = Sn(SO4)
-     log_k     3.430     #12GAM/GAJ
-     delta_h  16.900     #kJ/mol        #Suggested but not selected in 12GAM/GAJ
-     # Enthalpy of formation:           -902.057        #kJ/mol        
-     -analytic 6.39075E+0 0E+0 -8.82747E+2 0E+0 0E+0
-
-3.000Sn+2     - 4.000H+     + 4.000H2O     = Sn3(OH)4+2
-     log_k    -5.600     #12GAM/GAJ
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic -5.6E+0 0E+0 0E+0 0E+0 0E+0
-
-1.000Sn+2     + 1.000Br-     = SnBr+
-     log_k     1.330     #12GAM/GAJ
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 1.33E+0 0E+0 0E+0 0E+0 0E+0
-
-1.000Sn+2     + 2.000Br-     = SnBr2
-     log_k     1.970     #12GAM/GAJ
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 1.97E+0 0E+0 0E+0 0E+0 0E+0
-
-1.000Sn+2     + 3.000Br-     = SnBr3-
-     log_k     1.930     #12GAM/GAJ
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 1.93E+0 0E+0 0E+0 0E+0 0E+0
-
-1.000Sn+2     + 1.000Cl-     = SnCl+
-     log_k     1.520     #12GAM/GAJ
-     delta_h  12.700     #kJ/mol        #12GAM/GAJ
-     # Enthalpy of formation:           -163.997        #kJ/mol        
-     -analytic 3.74494E+0 0E+0 -6.63366E+2 0E+0 0E+0
-
-1.000Sn+2     + 2.000Cl-     = SnCl2
-     log_k     2.170     #12GAM/GAJ
-     delta_h  19.700     #kJ/mol        #12GAM/GAJ
-     # Enthalpy of formation:           -324.077        #kJ/mol        
-     -analytic 5.62129E+0 0E+0 -1.029E+3 0E+0 0E+0
-
-1.000Sn+2     + 3.000Cl-     = SnCl3-
-     log_k     2.130     #12GAM/GAJ
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 2.13E+0 0E+0 0E+0 0E+0 0E+0
-
-1.000Sn+2     + 4.000Cl-     = SnCl4-2
-     log_k     2.030     #12GAM/GAJ
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 2.03E+0 0E+0 0E+0 0E+0 0E+0
-
-1.000Sn+2     + 1.000F-     = SnF+
-     log_k     5.250     #12GAM/GAJ
-     delta_h  -9.579     #kJ/mol        
-     # Enthalpy of formation:           -354.546        #kJ/mol        
-     -analytic 3.57183E+0 0E+0 5.00345E+2 0E+0 0E+0
-
-1.000Sn+2     + 2.000F-     = SnF2
-     log_k     8.890     #12GAM/GAJ
-     delta_h  -9.968     #kJ/mol        
-     # Enthalpy of formation:           -690.285        #kJ/mol        
-     -analytic 7.14368E+0 0E+0 5.20664E+2 0E+0 0E+0
-
-1.000Sn+2     + 3.000F-     = SnF3-
-     log_k    11.500     #12GAM/GAJ
-     delta_h  -4.478     #kJ/mol        
-     # Enthalpy of formation:           -1020.145        #kJ/mol        
-     -analytic 1.07155E+1 0E+0 2.33902E+2 0E+0 0E+0
-
-1.000Sn+2     - 1.000H+     + 1.000H2(PO4)-     = SnHPO4
-     log_k     2.290     #00CIA/IUL
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 2.29E+0 0E+0 0E+0 0E+0 0E+0
-
-1.000Sn+2     + 1.000I-     = SnI+
-     log_k     1.740     #68HAI/JOH1 recalculated
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 1.74E+0 0E+0 0E+0 0E+0 0E+0
-
-1.000Sn+2     + 2.000I-     = SnI2
-     log_k     2.690     #68HAI/JOH1 recalculated
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 2.69E+0 0E+0 0E+0 0E+0 0E+0
-
-1.000Sn+2     - 2.000H+     + 1.000H2(PO4)-     = SnPO4-
-     log_k    -1.560     #00CIA/IUL
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic -1.56E+0 0E+0 0E+0 0E+0 0E+0
-
-1.000Sr+2     + 1.000CO3-2     = Sr(CO3)
-     log_k     2.810     #84BUS/PLU
-     delta_h  21.824     #kJ/mol        
-     # Enthalpy of formation:           -1204.306        #kJ/mol        
-     -analytic 6.6334E+0 0E+0 -1.13995E+3 0E+0 0E+0
-
-1.000Sr+2     + 1.000Cit-3     = Sr(Cit)-
-     log_k     4.240     #95AKR/BOU
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 4.24E+0 0E+0 0E+0 0E+0 0E+0
-
-1.000Sr+2     - 1.000H+     + 2.000Cit-3     + 1.000H2O     = Sr(Cit)2(OH)-5
-     log_k    -1.780     #95AKR/BOU
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic -1.78E+0 0E+0 0E+0 0E+0 0E+0
-
-1.000Sr+2     + 2.000Cit-3     = Sr(Cit)2-4
-     log_k     4.840     #95AKR/BOU
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 4.84E+0 0E+0 0E+0 0E+0 0E+0
-
-1.000Sr+2     + 1.000Cn-     = Sr(Cn)+
-     log_k     0.710     #estimation NEA87     08/02/95
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 7.1E-1 0E+0 0E+0 0E+0 0E+0
-
-1.000Sr+2     + 2.000Cn-     = Sr(Cn)2
-     log_k     0.200     #estimation NEA87     08/02/95
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 2E-1 0E+0 0E+0 0E+0 0E+0
-
-1.000Sr+2     + 1.000Edta-4     = Sr(Edta)-2
-     log_k    10.300     #95AKR/BOU
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 1.03E+1 0E+0 0E+0 0E+0 0E+0
-
-1.000Sr+2     + 2.000H+     + 1.000Cit-3     = Sr(H2Cit)+
-     log_k    12.460     #95AKR/BOU
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 1.246E+1 0E+0 0E+0 0E+0 0E+0
-
-1.000Sr+2     + 1.000H2(PO4)-     = Sr(H2PO4)+
-     log_k     0.830     #97MAR/SMI
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 8.3E-1 0E+0 0E+0 0E+0 0E+0
-
-1.000Sr+2     + 1.000H+     + 1.000CO3-2     = Sr(HCO3)+
-     log_k    11.510     #84BUS/PLUS
-     delta_h  10.598     #kJ/mol        
-     # Enthalpy of formation:           -1215.533        #kJ/mol        
-     -analytic 1.33667E+1 0E+0 -5.53571E+2 0E+0 0E+0
-
-1.000Sr+2     + 1.000H+     + 1.000Cit-3     = Sr(HCit)
-     log_k     9.000     #95AKR/BOU
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 9E+0 0E+0 0E+0 0E+0 0E+0
-
-1.000Sr+2     + 1.000H+     + 1.000Edta-4     = Sr(HEdta)-
-     log_k    14.700     #95AKR/BOU
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 1.47E+1 0E+0 0E+0 0E+0 0E+0
-
-1.000Sr+2     + 1.000H+     + 1.000Ox-2     = Sr(HOx)+
-     log_k     5.800     #95AKR/BOU
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 5.8E+0 0E+0 0E+0 0E+0 0E+0
-
-1.000Sr+2     + 2.000H+     + 2.000Ox-2     = Sr(HOx)2
-     log_k    10.800     #95AKR/BOU
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 1.08E+1 0E+0 0E+0 0E+0 0E+0
-
-1.000Sr+2     - 1.000H+     + 1.000H2(PO4)-     = Sr(HPO4)
-     log_k    -4.700     #97MAR/SMI
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic -4.7E+0 0E+0 0E+0 0E+0 0E+0
-
-1.000Sr+2     + 1.000IO3-     = Sr(IO3)+
-     log_k     0.330     #estimation NEA87     01/02/95
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 3.3E-1 0E+0 0E+0 0E+0 0E+0
-
-1.000Sr+2     + 2.000IO3-     = Sr(IO3)2
-     log_k    -0.550     #estimation NEA87     01/02/95
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic -5.5E-1 0E+0 0E+0 0E+0 0E+0
-
-1.000Sr+2     + 1.000NH3     = Sr(NH3)+2
-     log_k    -0.550     #estimation NEA87     08/02/95
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic -5.5E-1 0E+0 0E+0 0E+0 0E+0
-
-1.000Sr+2     + 1.000NO3-     = Sr(NO3)+
-     log_k     0.600     #96FAL/REA
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 6E-1 0E+0 0E+0 0E+0 0E+0
-
-1.000Sr+2     + 2.000NO3-     = Sr(NO3)2
-     log_k     0.310     #96FAL/REA
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 3.1E-1 0E+0 0E+0 0E+0 0E+0
-
-1.000Sr+2     + 1.000Nta-3     = Sr(Nta)-
-     log_k     6.250     #95AKR/BOU
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 6.25E+0 0E+0 0E+0 0E+0 0E+0
-
-1.000Sr+2     - 1.000H+     + 1.000H2O     = Sr(OH)+
-     log_k   -13.290     #76BAE/MES
-     delta_h  82.609     #kJ/mol        
-     # Enthalpy of formation:           -754.12        #kJ/mol        
-     -analytic 1.18245E+0 0E+0 -4.31496E+3 0E+0 0E+0
-
-1.000Sr+2     + 1.000Ox-2     = Sr(Ox)
-     log_k     2.540     #95AKR/BOU
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 2.54E+0 0E+0 0E+0 0E+0 0E+0
-
-1.000Sr+2     + 2.000Ox-2     = Sr(Ox)2-2
-     log_k     3.000     #95AKR/BOU
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 3E+0 0E+0 0E+0 0E+0 0E+0
-
-1.000Sr+2     - 2.000H+     + 1.000H2(PO4)-     = Sr(PO4)-
-     log_k   -13.560     #96BOU1
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic -1.356E+1 0E+0 0E+0 0E+0 0E+0
-
-1.000Sr+2     + 1.000Pyrophos-4     = Sr(Pyrophos)-2
-     log_k     5.400     #76SMI/MAR
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 5.4E+0 0E+0 0E+0 0E+0 0E+0
-
-1.000Sr+2     + 1.000S2O3-2     = Sr(S2O3)
-     log_k     2.040     #76SMI/MAR
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 2.04E+0 0E+0 0E+0 0E+0 0E+0
-
-1.000Sr+2     + 1.000SO4-2     = Sr(SO4)
-     log_k     2.300     #06BLA/IGN
-     delta_h   7.029     #kJ/mol        #06BLA/IGN
-     # Enthalpy of formation:           -1453.211        #kJ/mol        
-     -analytic 3.53143E+0 0E+0 -3.6715E+2 0E+0 0E+0
-
-2.000Sr+2     - 1.000H+     + 1.000Cit-3     + 1.000H2O     = Sr2(Cit)(OH)
-     log_k     0.380     #95AKR/BOU
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 3.8E-1 0E+0 0E+0 0E+0 0E+0
-
-1.000Sr+2     + 1.000B(OH)4-     = SrB(OH)4+
-     log_k     1.550     #80BAS
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 1.55E+0 0E+0 0E+0 0E+0 0E+0
-
-1.000Sr+2     + 1.000Cl-     = SrCl+
-     log_k     0.230     #96BOU1
-     delta_h   4.924     #kJ/mol        
-     # Enthalpy of formation:           -713.054        #kJ/mol        
-     -analytic 1.09265E+0 0E+0 -2.57198E+2 0E+0 0E+0
-
-1.000Sr+2     + 1.000F-     = SrF+
-     log_k     0.300     
-     delta_h  16.740     #kJ/mol        
-     # Enthalpy of formation:           -869.51        #kJ/mol        
-     -analytic 3.23272E+0 0E+0 -8.7439E+2 0E+0 0E+0
-
-1.000Sr+2     + 2.000F-     = SrF2
-     log_k     2.020     #96FAL/REA
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 2.02E+0 0E+0 0E+0 0E+0 0E+0
-
-1.000Sr+2     + 1.000I-     = SrI+
-     log_k     0.140     #estimation NEA87     01/02/95
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 1.4E-1 0E+0 0E+0 0E+0 0E+0
-
-1.000Sr+2     + 2.000I-     = SrI2
-     log_k    -0.040     #estimation NEA87     01/02/95
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic -4E-2 0E+0 0E+0 0E+0 0E+0
-
-1.000TcO(OH)2     + 2.000H+     + 1.000CO3-2     - 1.000H2O     = Tc(OH)2CO3
-     log_k    19.260     #99RAR/RAN
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 1.926E+1 0E+0 0E+0 0E+0 0E+0
-
-1.000TcO(OH)2     + 1.000H+     + 1.000CO3-2     = Tc(OH)3CO3-
-     log_k    10.960     #99RAR/RAN
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 1.096E+1 0E+0 0E+0 0E+0 0E+0
-
-1.000TcO(OH)2     + 1.000H+     - 1.000H2O     + 1.000Acetate-     = TcO(OH)(Acetate)
-     log_k     5.550     #11RIC/GRI
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 5.55E+0 0E+0 0E+0 0E+0 0E+0
-
-1.000TcO(OH)2     + 1.000H+     + 1.000Edta-4     - 1.000H2O     = TcO(OH)(Edta)-3
-     log_k    19.000     #95AKR/BOU
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 1.9E+1 0E+0 0E+0 0E+0 0E+0
-
-1.000TcO(OH)2     + 1.000H+     + 1.000Nta-3     - 1.000H2O     = TcO(OH)(Nta)-2
-     log_k    13.300     #95AKR/BOU
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 1.33E+1 0E+0 0E+0 0E+0 0E+0
-
-1.000TcO(OH)2     + 1.000H+     + 2.000Nta-3     - 1.000H2O     = TcO(OH)(Nta)2-5
-     log_k    11.700     #95AKR/BOU
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 1.17E+1 0E+0 0E+0 0E+0 0E+0
-
-1.000TcO(OH)2     + 1.000H+     - 1.000H2O     = TcO(OH)+
-     log_k     2.790     
-     delta_h   4.020     #kJ/mol        #97NGU/LAN
-     # Enthalpy of formation:           -459.47        #kJ/mol        
-     -analytic 3.49427E+0 0E+0 -2.09979E+2 0E+0 0E+0
-
-1.000TcO(OH)2     + 2.000H+     + 1.000Ox-2     - 2.000H2O     = TcO(Ox)
-     log_k     9.800     #06XIA/HES
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 9.8E+0 0E+0 0E+0 0E+0 0E+0
-
-1.000TcO(OH)2     + 2.000H+     + 2.000Ox-2     - 2.000H2O     = TcO(Ox)2-2
-     log_k    13.660     #06XIA/HES
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 1.366E+1 0E+0 0E+0 0E+0 0E+0
-
-1.000TcO(OH)2     + 2.000H+     - 2.000H2O     = TcO+2
-     log_k     2.580     #97NGU/LAN
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 2.58E+0 0E+0 0E+0 0E+0 0E+0
-
-1.000Th+4     + 1.000Acetate-     = Th(Acetate)+3
-     log_k     5.240     #11RIC/GRI
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 5.24E+0 0E+0 0E+0 0E+0 0E+0
-
-1.000Th+4     + 2.000Acetate-     = Th(Acetate)2+2
-     log_k     9.440     #11RIC/GRI
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 9.44E+0 0E+0 0E+0 0E+0 0E+0
-
-1.000Th+4     + 3.000Acetate-     = Th(Acetate)3+
-     log_k    12.560     #11RIC/GRI
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 1.256E+1 0E+0 0E+0 0E+0 0E+0
-
-1.000Th+4     + 4.000Acetate-     = Th(Acetate)4
-     log_k    14.380     #11RIC/GRI
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 1.438E+1 0E+0 0E+0 0E+0 0E+0
-
-1.000Th+4     + 5.000Acetate-     = Th(Acetate)5-
-     log_k    15.370     #11RIC/GRI
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 1.537E+1 0E+0 0E+0 0E+0 0E+0
-
-1.000Th+4     + 5.000CO3-2     = Th(CO3)5-6
-     log_k    31.000     #09RAN/FUG
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 3.1E+1 0E+0 0E+0 0E+0 0E+0
-
-1.000Th+4     + 1.000Cit-3     = Th(Cit)+
-     log_k    16.800     #95AKR/BOU
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 1.68E+1 0E+0 0E+0 0E+0 0E+0
-
-1.000Th+4     + 2.000Cit-3     = Th(Cit)2-2
-     log_k    25.800     #95AKR/BOU
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 2.58E+1 0E+0 0E+0 0E+0 0E+0
-
-1.000Th+4     + 1.000Edta-4     = Th(Edta)
-     log_k    26.950     #95AKR/BOU
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 2.695E+1 0E+0 0E+0 0E+0 0E+0
-
-1.000Th+4     + 1.000H2(PO4)-     = Th(H2PO4)+3
-     log_k     5.590     #09RAN/FUG
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 5.59E+0 0E+0 0E+0 0E+0 0E+0
-
-1.000Th+4     + 2.000H2(PO4)-     = Th(H2PO4)2+2
-     log_k    10.480     #09RAN/FUG
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 1.048E+1 0E+0 0E+0 0E+0 0E+0
-
-1.000Th+4     + 1.000H+     + 2.000H2(PO4)-     = Th(H3PO4)(H2PO4)+3
-     log_k     9.700     #09RAN/FUG
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 9.7E+0 0E+0 0E+0 0E+0 0E+0
-
-1.000Th+4     + 1.000H+     + 1.000H2(PO4)-     = Th(H3PO4)+4
-     log_k     4.030     #09RAN/FUG
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 4.03E+0 0E+0 0E+0 0E+0 0E+0
-
-1.000Th+4     + 1.000H+     + 1.000Edta-4     = Th(HEdta)+
-     log_k    28.700     #95AKR/BOU
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 2.87E+1 0E+0 0E+0 0E+0 0E+0
-
-1.000Th+4     + 1.000H+     + 1.000Ox-2     = Th(HOx)+3
-     log_k    11.000     #95AKR/BOU
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 1.1E+1 0E+0 0E+0 0E+0 0E+0
-
-1.000Th+4     + 2.000H+     + 2.000Ox-2     = Th(HOx)2+2
-     log_k    18.130     #95AKR/BOU
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 1.813E+1 0E+0 0E+0 0E+0 0E+0
-
-1.000Th+4     + 4.000H+     + 4.000Ox-2     = Th(HOx)4
-     log_k    24.300     #95AKR/BOU
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 2.43E+1 0E+0 0E+0 0E+0 0E+0
-
-1.000Th+4     + 1.000Malonate-2     = Th(Malonate)+2
-     log_k     9.320     #13GRI/CAM
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 9.32E+0 0E+0 0E+0 0E+0 0E+0
-
-1.000Th+4     + 2.000Malonate-2     = Th(Malonate)2
-     log_k    16.070     #13GRI/CAM
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 1.607E+1 0E+0 0E+0 0E+0 0E+0
-
-1.000Th+4     + 3.000Malonate-2     = Th(Malonate)3-2
-     log_k    19.630     #13GRI/CAM
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 1.963E+1 0E+0 0E+0 0E+0 0E+0
-
-1.000Th+4     + 1.000NO3-     = Th(NO3)+3
-     log_k     1.300     #09RAN/FUG
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 1.3E+0 0E+0 0E+0 0E+0 0E+0
-
-1.000Th+4     + 2.000NO3-     = Th(NO3)2+2
-     log_k     2.300     #09RAN/FUG
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 2.3E+0 0E+0 0E+0 0E+0 0E+0
-
-1.000Th+4     + 1.000Nta-3     = Th(Nta)+
-     log_k    17.150     #95AKR/BOU
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 1.715E+1 0E+0 0E+0 0E+0 0E+0
-
-1.000Th+4     - 1.000H+     + 4.000CO3-2     + 1.000H2O     = Th(OH)(CO3)4-5
-     log_k    21.600     #09RAN/FUG
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 2.16E+1 0E+0 0E+0 0E+0 0E+0
-
-1.000Th+4     - 1.000H+     + 1.000Edta-4     + 1.000H2O     = Th(OH)(Edta)-
-     log_k    19.500     #95AKR/BOU
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 1.95E+1 0E+0 0E+0 0E+0 0E+0
-
-1.000Th+4     - 1.000H+     + 1.000Nta-3     + 1.000H2O     = Th(OH)(Nta)
-     log_k    25.200     #95AKR/BOU
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 2.52E+1 0E+0 0E+0 0E+0 0E+0
-
-1.000Th+4     - 1.000H+     + 1.000H2O     = Th(OH)+3
-     log_k    -2.500     #09RAN/FUG
-     delta_h  44.200     #kJ/mol        #09RAN/FUG
-     # Enthalpy of formation:           -1010.33        #kJ/mol        
-     -analytic 5.2435E+0 0E+0 -2.30872E+3 0E+0 0E+0
-
-1.000Th+4     - 2.000H+     + 1.000CO3-2     + 2.000H2O     = Th(OH)2(CO3)
-     log_k     2.500     #09RAN/FUG
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 2.5E+0 0E+0 0E+0 0E+0 0E+0
-
-1.000Th+4     - 2.000H+     + 2.000CO3-2     + 2.000H2O     = Th(OH)2(CO3)2-2
-     log_k     8.800     #09RAN/FUG
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 8.8E+0 0E+0 0E+0 0E+0 0E+0
-
-1.000Th+4     - 2.000H+     + 1.000Nta-3     + 2.000H2O     = Th(OH)2(Nta)-
-     log_k    35.200     #95AKR/BOU
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 3.52E+1 0E+0 0E+0 0E+0 0E+0
-
-1.000Th+4     - 2.000H+     + 2.000H2O     = Th(OH)2+2
-     log_k    -6.200     #09RAN/FUG
-     delta_h  85.700     #kJ/mol        #09RAN/FUG
-     # Enthalpy of formation:           -1254.66        #kJ/mol        
-     -analytic 8.81397E+0 0E+0 -4.47642E+3 0E+0 0E+0
-
-1.000Th+4     - 3.000H+     + 1.000CO3-2     + 3.000H2O     = Th(OH)3(CO3)-
-     log_k    -3.700     #09RAN/FUG
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic -3.7E+0 0E+0 0E+0 0E+0 0E+0
-
-1.000Th+4     - 3.000H+     + 1.000HGlu-     + 3.000H2O     = Th(OH)3(HGlu)
-     log_k    -6.700     #06GAO/MON
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic -6.7E+0 0E+0 0E+0 0E+0 0E+0
-
-1.000Th+4     - 3.000H+     + 1.000HIsa-     + 3.000H2O     = Th(OH)3(HIsa)
-     log_k    -5.650     #06GAO/MON
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic -5.65E+0 0E+0 0E+0 0E+0 0E+0
-
-1.000Th+4     - 3.000H+     + 2.000HIsa-     + 3.000H2O     = Th(OH)3(HIsa)2-
-     log_k    -4.900     #09RAI/YUI
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic -4.9E+0 0E+0 0E+0 0E+0 0E+0
-
-1.000Th+4     - 3.000H+     + 3.000H2O     = Th(OH)3+
-     log_k   -11.000     #10GRI/RIB
-     delta_h  125.623    #kJ/mol        
-     # Enthalpy of formation:           -1500.554        #kJ/mol        
-     -analytic 1.10082E+1 0E+0 -6.56174E+3 0E+0 0E+0
-
-1.000Th+4     - 4.000H+     + 4.000H2O     = Th(OH)4
-     log_k   -17.400     #09RAN/FUG
-     delta_h  152.688    #kJ/mol        
-     # Enthalpy of formation:           -1759.319        #kJ/mol        
-     -analytic 9.34975E+0 0E+0 -7.97544E+3 0E+0 0E+0
-
-1.000Th+4     - 4.000H+     + 1.000CO3-2     + 4.000H2O     = Th(OH)4(CO3)-2
-     log_k   -15.600     #09RAN/FUG
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic -1.56E+1 0E+0 0E+0 0E+0 0E+0
-
-1.000Th+4     - 4.000H+     + 1.000HGlu-     + 4.000H2O     = Th(OH)4(HGlu)-
-     log_k   -11.800     #13COL
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic -1.18E+1 0E+0 0E+0 0E+0 0E+0
-
-1.000Th+4     + 2.000HGlu-     + 4.000H2O     - 4.000H+     = Th(OH)4(HGlu)2-2
-     log_k    -9.900     #13COL
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic -9.9E+0 0E+0 0E+0 0E+0 0E+0
-
-1.000Th+4     - 4.000H+     + 1.000HIsa-     + 4.000H2O     = Th(OH)4(HIsa)-
-     log_k   -13.200     #13COL
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic -1.32E+1 0E+0 0E+0 0E+0 0E+0
-
-1.000Th+4     - 4.000H+     + 2.000HIsa-     + 4.000H2O     = Th(OH)4(HIsa)2-2
-     log_k   -10.400     #13COL
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic -1.04E+1 0E+0 0E+0 0E+0 0E+0
-
-1.000Th+4     + 1.000Ox-2     = Th(Ox)+2
-     log_k     9.700     #08SAS/TAK; 09KOB/SAS
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 9.7E+0 0E+0 0E+0 0E+0 0E+0
-
-1.000Th+4     + 2.000Ox-2     = Th(Ox)2
-     log_k    16.000     #08SAS/TAK; 09KOB/SAS
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 1.6E+1 0E+0 0E+0 0E+0 0E+0
-
-1.000Th+4     + 3.000Ox-2     = Th(Ox)3-2
-     log_k    22.200     #08SAS/TAK; 09KOB/SAS
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 2.22E+1 0E+0 0E+0 0E+0 0E+0
-
-1.000Th+4     + 1.000SO4-2     = Th(SO4)+2
-     log_k     6.170     #09RAN/FUG
-     delta_h  20.920     #kJ/mol        #09RAN/FUG
-     # Enthalpy of formation:           -1657.12        #kJ/mol        
-     -analytic 9.83502E+0 0E+0 -1.09273E+3 0E+0 0E+0
-
-1.000Th+4     + 2.000SO4-2     = Th(SO4)2
-     log_k     9.690     #09RAN/FUG
-     delta_h  40.380     #kJ/mol        #09RAN/FUG
-     # Enthalpy of formation:           -2547        #kJ/mol        
-     -analytic 1.67643E+1 0E+0 -2.10919E+3 0E+0 0E+0
-
-1.000Th+4     + 3.000SO4-2     = Th(SO4)3-2
-     log_k    10.750     #09RAN/FUG
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 1.075E+1 0E+0 0E+0 0E+0 0E+0
-
-1.000Th+4     + 1.000Succinat-2     = Th(Succinat)+2
-     log_k     8.490     #13GRI/CAM
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 8.49E+0 0E+0 0E+0 0E+0 0E+0
-
-1.000Th+4     + 2.000Succinat-2     = Th(Succinat)2
-     log_k    12.920     #13GRI/CAM
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 1.292E+1 0E+0 0E+0 0E+0 0E+0
-
-1.000Th+4     + 3.000Succinat-2     = Th(Succinat)3-2
-     log_k    16.620     #13GRI/CAM
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 1.662E+1 0E+0 0E+0 0E+0 0E+0
-
-2.000Th+4     - 2.000H+     + 2.000H2O     = Th2(OH)2+6
-     log_k    -5.900     #09RAN/FUG
-     delta_h  58.300     #kJ/mol        #09RAN/FUG
-     # Enthalpy of formation:           -2050.76        #kJ/mol        
-     -analytic 4.31371E+0 0E+0 -3.04522E+3 0E+0 0E+0
-
-2.000Th+4     - 3.000H+     + 3.000H2O     = Th2(OH)3+5
-     log_k    -6.800     #09RAN/FUG
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic -6.8E+0 0E+0 0E+0 0E+0 0E+0
-
-2.000Th+4     - 1.000H+     + 1.000Ox-2     + 1.000H2O     = Th2(Ox)(OH)+5
-     log_k    26.240     #95AKR/BOU
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 2.624E+1 0E+0 0E+0 0E+0 0E+0
-
-4.000Th+4     - 12.000H+     + 12.000H2O     = Th4(OH)12+4
-     log_k   -26.600     #09RAN/FUG
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic -2.66E+1 0E+0 0E+0 0E+0 0E+0
-
-4.000Th+4     - 8.000H+     + 8.000H2O     = Th4(OH)8+8
-     log_k   -20.400     #09RAN/FUG
-     delta_h  243.000    #kJ/mol        #09RAN/FUG
-     # Enthalpy of formation:           -5118.44        #kJ/mol        
-     -analytic 2.21717E+1 0E+0 -1.26928E+4 0E+0 0E+0
-
-6.000Th+4     - 14.000H+     + 14.000H2O     = Th6(OH)14+10
-     log_k   -36.800     #09RAN/FUG
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic -3.68E+1 0E+0 0E+0 0E+0 0E+0
-
-6.000Th+4     - 15.000H+     + 15.000H2O     = Th6(OH)15+9
-     log_k   -36.800     #09RAN/FUG
-     delta_h  472.800    #kJ/mol        #09RAN/FUG
-     # Enthalpy of formation:           -8426.85        #kJ/mol        
-     -analytic 4.60309E+1 0E+0 -2.4696E+4 0E+0 0E+0
-
-1.000Th+4     + 1.000Cl-     = ThCl+3
-     log_k     1.700     #09RAN/FUG
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 1.7E+0 0E+0 0E+0 0E+0 0E+0
-
-1.000Th+4     + 1.000F-     = ThF+3
-     log_k     8.870     #09RAN/FUG
-     delta_h  -0.400     #kJ/mol        #09RAN/FUG
-     # Enthalpy of formation:           -1104.45        #kJ/mol        
-     -analytic 8.79992E+0 0E+0 2.08934E+1 0E+0 0E+0
-
-1.000Th+4     + 2.000F-     = ThF2+2
-     log_k    15.630     #09RAN/FUG
-     delta_h  -3.300     #kJ/mol        #09RAN/FUG
-     # Enthalpy of formation:           -1442.7        #kJ/mol        
-     -analytic 1.50519E+1 0E+0 1.72371E+2 0E+0 0E+0
-
-1.000Th+4     + 3.000F-     = ThF3+
-     log_k    20.670     #09RAN/FUG
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 2.067E+1 0E+0 0E+0 0E+0 0E+0
-
-1.000Th+4     + 4.000F-     = ThF4
-     log_k    25.580     #09RAN/FUG
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 2.558E+1 0E+0 0E+0 0E+0 0E+0
-
-1.000U+4     + 1.000Acetate-     = U(Acetate)+3
-     log_k     5.640     #12GRI/GAR2
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 5.64E+0 0E+0 0E+0 0E+0 0E+0
-
-1.000U+4     + 2.000Acetate-     = U(Acetate)2+2
-     log_k     9.810     #12GRI/GAR2
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 9.81E+0 0E+0 0E+0 0E+0 0E+0
-
-1.000U+4     + 4.000CO3-2     = U(CO3)4-4
-     log_k    35.120     #92GRE/FUG
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 3.512E+1 0E+0 0E+0 0E+0 0E+0
-
-1.000U+4     + 5.000CO3-2     = U(CO3)5-6
-     log_k    34.000     #03GUI/FAN
-     delta_h  -20.000    #kJ/mol        #03GUI/FAN
-     # Enthalpy of formation:           -3987.35        #kJ/mol        
-     -analytic 3.04962E+1 0E+0 1.04467E+3 0E+0 0E+0
-
-1.000U+4     + 1.000Edta-4     = U(Edta)
-     log_k    29.500     #05HUM/AND
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 2.95E+1 0E+0 0E+0 0E+0 0E+0
-
-1.000U+4     + 1.000NO3-     = U(NO3)+3
-     log_k     1.470     #92GRE/FUG
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 1.47E+0 0E+0 0E+0 0E+0 0E+0
-
-1.000U+4     + 2.000NO3-     = U(NO3)2+2
-     log_k     2.300     #92GRE/FUG
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 2.3E+0 0E+0 0E+0 0E+0 0E+0
-
-1.000U+4     + 1.000Nta-3     = U(Nta)+
-     log_k    20.000     #95AKR/BOU
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 2E+1 0E+0 0E+0 0E+0 0E+0
-
-1.000U+4     - 1.000H+     + 1.000Edta-4     + 1.000H2O     = U(OH)(Edta)-
-     log_k    24.600     #63ERM/KRO
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 2.46E+1 0E+0 0E+0 0E+0 0E+0
-
-1.000U+4     - 1.000H+     + 1.000H2O     = U(OH)+3
-     log_k    -0.540     #92GRE/FUG
-     delta_h  46.910     #kJ/mol        
-     # Enthalpy of formation:           -830.12        #kJ/mol        
-     -analytic 7.67827E+0 0E+0 -2.45028E+3 0E+0 0E+0
-
-1.000U+4     - 2.000H+     + 1.000Edta-4     + 2.000H2O     = U(OH)2(Edta)-2
-     log_k    16.500     #63ERM/KRO
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 1.65E+1 0E+0 0E+0 0E+0 0E+0
-
-1.000U+4     - 2.000H+     + 2.000H2O     = U(OH)2+2
-     log_k    -1.100     #01NEC/KIM
-     delta_h  59.974     #kJ/mol        
-     # Enthalpy of formation:           -1102.886        #kJ/mol        
-     -analytic 9.40698E+0 0E+0 -3.13266E+3 0E+0 0E+0
-
-1.000U+4     - 3.000H+     + 1.000HGlu-     + 3.000H2O     = U(OH)3(HGlu)
-     log_k     0.290     #06GAO/MON
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 2.9E-1 0E+0 0E+0 0E+0 0E+0
-
-1.000U+4     - 3.000H+     + 1.000HIsa-     + 3.000H2O     = U(OH)3(HIsa)
-     log_k     0.290     #06GAO/MON
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 2.9E-1 0E+0 0E+0 0E+0 0E+0
-
-1.000U+4     - 3.000H+     + 2.000HIsa-     + 3.000H2O     = U(OH)3(HIsa)2-
-     log_k     2.400     #06GAO/MON
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 2.4E+0 0E+0 0E+0 0E+0 0E+0
-
-1.000U+4     - 3.000H+     + 3.000H2O     = U(OH)3+
-     log_k    -4.700     #01NEC/KIM
-     delta_h  82.944     #kJ/mol        
-     # Enthalpy of formation:           -1365.746        #kJ/mol        
-     -analytic 9.83114E+0 0E+0 -4.33246E+3 0E+0 0E+0
-
-1.000U+4     - 4.000H+     + 4.000H2O     = U(OH)4
-     log_k   -10.000     #03GUI/FAN
-     delta_h  109.881    #kJ/mol        
-     # Enthalpy of formation:           -1624.639        #kJ/mol        
-     -analytic 9.2503E+0 0E+0 -5.73948E+3 0E+0 0E+0
-
-1.000U+4     - 4.000H+     + 1.000HGlu-     + 4.000H2O     = U(OH)4(HGlu)-
-     log_k    -5.940     #06GAO/MON
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic -5.94E+0 0E+0 0E+0 0E+0 0E+0
-
-1.000U+4     - 4.000H+     + 1.000HIsa-     + 4.000H2O     = U(OH)4(HIsa)-
-     log_k    -6.700     #06GAO/MON
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic -6.7E+0 0E+0 0E+0 0E+0 0E+0
-
-1.000U+4     - 4.000H+     + 2.000HIsa-     + 4.000H2O     = U(OH)4(HIsa)2-2
-     log_k    -5.100     #06GAO/MON
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic -5.1E+0 0E+0 0E+0 0E+0 0E+0
-
-1.000U+4     + 2.000Ox-2     = U(Ox)2
-     log_k    18.630     #12GRI/GAR2
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 1.863E+1 0E+0 0E+0 0E+0 0E+0
-
-1.000U+4     + 3.000Ox-2     = U(Ox)3-2
-     log_k    24.190     #12GRI/GAR2
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 2.419E+1 0E+0 0E+0 0E+0 0E+0
-
-1.000U+4     + 1.000SO4-2     = U(SO4)+2
-     log_k     6.580     #92GRE/FUG
-     delta_h   8.000     #kJ/mol        #92GRE/FUG
-     # Enthalpy of formation:           -1492.54        #kJ/mol        
-     -analytic 7.98154E+0 0E+0 -4.17868E+2 0E+0 0E+0
-
-1.000U+4     + 2.000SO4-2     = U(SO4)2
-     log_k    10.510     #92GRE/FUG
-     delta_h  32.700     #kJ/mol        #92GRE/FUG
-     # Enthalpy of formation:           -2377.18        #kJ/mol        
-     -analytic 1.62388E+1 0E+0 -1.70804E+3 0E+0 0E+0
-
-1.000U+4     + 1.000Br-     = UBr+3
-     log_k     1.460     #92GRE/FUG
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 1.46E+0 0E+0 0E+0 0E+0 0E+0
-
-1.000U+4     + 1.000Cl-     = UCl+3
-     log_k     1.720     #92GRE/FUG
-     delta_h  -19.000    #kJ/mol        #92GRE/FUG
-     # Enthalpy of formation:           -777.28        #kJ/mol        
-     -analytic -1.60865E+0 0E+0 9.92438E+2 0E+0 0E+0
-
-1.000U+4     + 1.000F-     = UF+3
-     log_k     9.420     #03GUI/FAN
-     delta_h  -5.600     #kJ/mol        #92GRE/FUG
-     # Enthalpy of formation:           -932.15        #kJ/mol        
-     -analytic 8.43892E+0 0E+0 2.92508E+2 0E+0 0E+0
-
-1.000U+4     + 2.000F-     = UF2+2
-     log_k    16.560     #03GUI/FAN
-     delta_h  -3.500     #kJ/mol        #92GRE/FUG
-     # Enthalpy of formation:           -1265.4        #kJ/mol        
-     -analytic 1.59468E+1 0E+0 1.82817E+2 0E+0 0E+0
-
-1.000U+4     + 3.000F-     = UF3+
-     log_k    21.890     #03GUI/FAN
-     delta_h   0.500     #kJ/mol        #92GRE/FUG
-     # Enthalpy of formation:           -1596.75        #kJ/mol        
-     -analytic 2.19776E+1 0E+0 -2.61168E+1 0E+0 0E+0
-
-1.000U+4     + 4.000F-     = UF4
-     log_k    26.340     #03GUI/FAN
-     delta_h  -8.429     #kJ/mol        
-     # Enthalpy of formation:           -1941.029        #kJ/mol        
-     -analytic 2.48633E+1 0E+0 4.40277E+2 0E+0 0E+0
-
-1.000U+4     + 5.000F-     = UF5-
-     log_k    27.730     #03GUI/FAN
-     delta_h  -11.624    #kJ/mol        
-     # Enthalpy of formation:           -2279.574        #kJ/mol        
-     -analytic 2.56936E+1 0E+0 6.07163E+2 0E+0 0E+0
-
-1.000U+4     + 6.000F-     = UF6-2
-     log_k    29.800     #03GUI/FAN
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 2.98E+1 0E+0 0E+0 0E+0 0E+0
-
-1.000U+4     + 1.000I-     = UI+3
-     log_k     1.250     #92GRE/FUG
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 1.25E+0 0E+0 0E+0 0E+0 0E+0
-
-1.000UO2+2     + 1.000Acetate-     = UO2(Acetate)+
-     log_k     3.020     #11RIC/GRI
-     delta_h  -35.366    #kJ/mol        
-     # Enthalpy of formation:           -1540.376        #kJ/mol        
-     -analytic -3.17585E+0 0E+0 1.84729E+3 0E+0 0E+0
-
-1.000UO2+2     + 2.000Acetate-     = UO2(Acetate)2
-     log_k     5.200     #11RIC/GRI
-     delta_h  -34.958    #kJ/mol        
-     # Enthalpy of formation:           -2025.978        #kJ/mol        
-     -analytic -9.2437E-1 0E+0 1.82598E+3 0E+0 0E+0
-
-1.000UO2+2     + 3.000Acetate-     = UO2(Acetate)3-
-     log_k     7.030     #11RIC/GRI
-     delta_h  -45.947    #kJ/mol        
-     # Enthalpy of formation:           -2522.977        #kJ/mol        
-     -analytic -1.01956E+0 0E+0 2.39998E+3 0E+0 0E+0
-
-1.000UO2+2     + 1.000CO3-2     = UO2(CO3)
-     log_k     9.940     #03GUI/FAN
-     delta_h   5.000     #kJ/mol        #92GRE/FUG
-     # Enthalpy of formation:           -1689.23        #kJ/mol        
-     -analytic 1.0816E+1 0E+0 -2.61168E+2 0E+0 0E+0
-
-1.000UO2+2     + 2.000CO3-2     = UO2(CO3)2-2
-     log_k    16.610     #03GUI/FAN
-     delta_h  18.500     #kJ/mol        #92GRE/FUG
-     # Enthalpy of formation:           -2350.96        #kJ/mol        
-     -analytic 1.98511E+1 0E+0 -9.66321E+2 0E+0 0E+0
-
-1.000UO2+2     + 3.000CO3-2     = UO2(CO3)3-4
-     log_k    21.840     #03GUI/FAN
-     delta_h  -39.200    #kJ/mol        
-     # Enthalpy of formation:           -3083.89        #kJ/mol        
-     -analytic 1.49725E+1 0E+0 2.04756E+3 0E+0 0E+0
-
-1.000UO2+     + 3.000CO3-2     = UO2(CO3)3-5
-     log_k     6.950     #03GUI/FAN
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 6.95E+0 0E+0 0E+0 0E+0 0E+0
-
-1.000UO2+2     + 1.000Cit-3     = UO2(Cit)-
-     log_k     8.960     #05HUM/AND
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 8.96E+0 0E+0 0E+0 0E+0 0E+0
-
-1.000UO2+2     + 1.000Edta-4     = UO2(Edta)-2
-     log_k    13.700     #05HUM/AND
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 1.37E+1 0E+0 0E+0 0E+0 0E+0
-
-1.000AsO4-3     + 1.000UO2+2     + 2.000H+     = UO2(H2AsO4)+
-     log_k    21.960     #03GUI/FAN
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 2.196E+1 0E+0 0E+0 0E+0 0E+0
-
-1.000UO2+2     + 4.000H+     + 2.000AsO4-3     = UO2(H2AsO4)2
-     log_k    41.530     #03GUI/FAN
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 4.153E+1 0E+0 0E+0 0E+0 0E+0
-
-1.000UO2+2     + 1.000H+     + 2.000H2(PO4)-     = UO2(H2PO4)(H3PO4)+
-     log_k     5.930     #92GRE/FUG
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 5.93E+0 0E+0 0E+0 0E+0 0E+0
-
-1.000UO2+2     + 1.000H2(PO4)-     = UO2(H2PO4)+
-     log_k     3.260     #92GRE/FUG
-     delta_h  -15.340    #kJ/mol        
-     # Enthalpy of formation:           -2336.94        #kJ/mol        
-     -analytic 5.72551E-1 0E+0 8.01263E+2 0E+0 0E+0
-
-1.000UO2+2     + 2.000H2(PO4)-     = UO2(H2PO4)2
-     log_k     4.920     #92GRE/FUG
-     delta_h  -51.871    #kJ/mol        
-     # Enthalpy of formation:           -6902.925        #kJ/mol        
-     -analytic -4.1674E+0 0E+0 2.70941E+3 0E+0 0E+0
-
-1.000UO2+2     + 1.000H+     + 1.000H2(PO4)-     = UO2(H3PO4)+2
-     log_k     2.900     #92GRE/FUG
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 2.9E+0 0E+0 0E+0 0E+0 0E+0
-
-1.000AsO4-3     + 1.000UO2+2     + 1.000H+     = UO2(HAsO4)
-     log_k    18.760     #03GUI/FAN
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 1.876E+1 0E+0 0E+0 0E+0 0E+0
-
-1.000UO2+2     + 1.000H+     + 1.000Cit-3     = UO2(HCit)
-     log_k    11.360     #05HUM/AND
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 1.136E+1 0E+0 0E+0 0E+0 0E+0
-
-1.000UO2+2     + 1.000H+     + 1.000Edta-4     = UO2(HEdta)-
-     log_k    19.610     #05HUM/AND
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 1.961E+1 0E+0 0E+0 0E+0 0E+0
-
-1.000UO2+2     + 1.000HIsa-     = UO2(HIsa)+
-     log_k     3.700     #04RAO/GAR
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 3.7E+0 0E+0 0E+0 0E+0 0E+0
-
-1.000UO2+2     + 2.000HIsa-     = UO2(HIsa)2
-     log_k     6.600     #04RAO/GAR
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 6.6E+0 0E+0 0E+0 0E+0 0E+0
-
-1.000UO2+2     + 3.000HIsa-     = UO2(HIsa)3-
-     log_k     8.500     #04RAO/GAR
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 8.5E+0 0E+0 0E+0 0E+0 0E+0
-
-1.000UO2+2     + 1.000H+     + 1.000Nta-3     = UO2(HNta)
-     log_k     9.000     #95AKR/BOU
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 9E+0 0E+0 0E+0 0E+0 0E+0
-
-1.000UO2+2     - 1.000H+     + 1.000H2(PO4)-     = UO2(HPO4)
-     log_k     0.030     #92GRE/FUG
-     delta_h   2.795     #kJ/mol        
-     # Enthalpy of formation:           -4408.507        #kJ/mol        
-     -analytic 5.19662E-1 0E+0 -1.45993E+2 0E+0 0E+0
-
-1.000UO2+2     + 2.000I-     + 3.000O2     = UO2(IO3)2
-     log_k    38.400     #92GRE/FUG
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 3.84E+1 0E+0 0E+0 0E+0 0E+0
-
-1.000UO2+2     + 1.000NO3-     = UO2(NO3)+
-     log_k     0.100     #08RAO/TIA
-     delta_h   3.900     #kJ/mol        #08RAO/TIA
-     # Enthalpy of formation:           -1221.95        #kJ/mol        
-     -analytic 7.8325E-1 0E+0 -2.03711E+2 0E+0 0E+0
-
-1.000UO2+2     + 1.000Nta-3     = UO2(Nta)-
-     log_k    10.800     #95AKR/BOU
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 1.08E+1 0E+0 0E+0 0E+0 0E+0
-
-1.000UO2+2     - 1.000H+     + 1.000Ox-2     + 1.000H2O     = UO2(OH)(Ox)-
-     log_k     0.630     #56GRI/PTI
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 6.3E-1 0E+0 0E+0 0E+0 0E+0
-
-1.000UO2+2     - 1.000H+     + 1.000H2O     = UO2(OH)+
-     log_k    -5.250     #03GUI/FAN
-     delta_h  43.458     #kJ/mol        
-     # Enthalpy of formation:           -1261.372        #kJ/mol        
-     -analytic 2.3635E+0 0E+0 -2.26997E+3 0E+0 0E+0
-
-1.000UO2+2     - 2.000H+     + 2.000H2O     = UO2(OH)2
-     log_k   -12.150     #03GUI/FAN
-     delta_h  111.160    #kJ/mol        
-     # Enthalpy of formation:           -1479.5        #kJ/mol        #82WAG/EVA
-     -analytic 7.32437E+0 0E+0 -5.80628E+3 0E+0 0E+0
-
-1.000UO2+2     - 3.000H+     + 3.000H2O     = UO2(OH)3-
-     log_k   -20.250     #03GUI/FAN
-     delta_h  148.060    #kJ/mol        #Estimated by linear correlations
-     # Enthalpy of formation:           -1728.43        #kJ/mol        
-     -analytic 5.68896E+0 0E+0 -7.7337E+3 0E+0 0E+0
-
-1.000UO2+2     - 4.000H+     + 1.000HIsa-     + 4.000H2O     = UO2(OH)4(HIsa)-3
-     log_k   -28.100     #06GAO/MON
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic -2.81E+1 0E+0 0E+0 0E+0 0E+0
-
-1.000UO2+2     - 4.000H+     + 4.000H2O     = UO2(OH)4-2
-     log_k   -32.400     #03GUI/FAN
-     delta_h  156.138    #kJ/mol        
-     # Enthalpy of formation:           -2006.182        #kJ/mol        
-     -analytic -5.04584E+0 0E+0 -8.15564E+3 0E+0 0E+0
-
-1.000UO2+2     + 1.000Ox-2     = UO2(Ox)
-     log_k     7.130     #05HUM/AND
-     delta_h  25.360     #kJ/mol        
-     # Enthalpy of formation:           -1824.3        #kJ/mol        #05HUM/AND
-     -analytic 1.15729E+1 0E+0 -1.32464E+3 0E+0 0E+0
-
-1.000UO2+2     + 2.000Ox-2     = UO2(Ox)2-2
-     log_k    11.650     #05HUM/AND
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 1.165E+1 0E+0 0E+0 0E+0 0E+0
-
-1.000UO2+2     + 3.000Ox-2     = UO2(Ox)3-4
-     log_k    13.800     #05HUM/AND
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 1.38E+1 0E+0 0E+0 0E+0 0E+0
-
-1.000UO2+2     - 2.000H+     + 1.000H2(PO4)-     = UO2(PO4)-
-     log_k    -6.330     #92GRE/FUG
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic -6.33E+0 0E+0 0E+0 0E+0 0E+0
-
-1.000UO2+2     + 1.000Phthalat-2     = UO2(Phthalat)
-     log_k     5.560     #11GRI/COL3
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 5.56E+0 0E+0 0E+0 0E+0 0E+0
-
-1.000UO2+2     + 1.000S2O3-2     = UO2(S2O3)
-     log_k     2.800     #92GRE/FUG
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 2.8E+0 0E+0 0E+0 0E+0 0E+0
-
-1.000UO2+2     + 1.000SO3-2     = UO2(SO3)
-     log_k     6.600     #92GRE/FUG
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 6.6E+0 0E+0 0E+0 0E+0 0E+0
-
-1.000UO2+2     + 1.000SO4-2     = UO2(SO4)
-     log_k     3.150     #03GUI/FAN
-     delta_h  19.500     #kJ/mol        #03GUI/FAN
-     # Enthalpy of formation:           -1908.84        #kJ/mol        
-     -analytic 6.56625E+0 0E+0 -1.01855E+3 0E+0 0E+0
-
-1.000UO2+2     + 2.000SO4-2     = UO2(SO4)2-2
-     log_k     4.140     #03GUI/FAN
-     delta_h  35.100     #kJ/mol        #03GUI/FAN
-     # Enthalpy of formation:           -2802.58        #kJ/mol        
-     -analytic 1.02892E+1 0E+0 -1.8334E+3 0E+0 0E+0
-
-1.000UO2+2     + 3.000SO4-2     = UO2(SO4)3-4
-     log_k     3.020     #03GUI/FAN
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 3.02E+0 0E+0 0E+0 0E+0 0E+0
-
-1.000UO2+2     + 1.000SeO4-2     = UO2(SeO4)
-     log_k     2.740     #05OLI/NOL
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 2.74E+0 0E+0 0E+0 0E+0 0E+0
-
-1.000UO2+2     + 2.000SeO4-2     = UO2(SeO4)2-2
-     log_k     3.100     #99DJO/PIZ recalculated in 05OLI/NOL
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 3.1E+0 0E+0 0E+0 0E+0 0E+0
-
-1.000UO2+2     + 1.000Succinat-2     = UO2(Succinat)
-     log_k     5.280     #13GRI/CAM
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 5.28E+0 0E+0 0E+0 0E+0 0E+0
-
-1.000UO2+2     + 1.000Br-     = UO2Br+
-     log_k     0.220     #92GRE/FUG
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 2.2E-1 0E+0 0E+0 0E+0 0E+0
-
-1.000UO2+2     + 1.000Br-     + 1.500O2     = UO2BrO3+
-     log_k   -16.570     #92GRE/FUG
-     delta_h  73.011     #kJ/mol        
-     # Enthalpy of formation:           -1085.6        #kJ/mol        
-     -analytic -3.77904E+0 0E+0 -3.81362E+3 0E+0 0E+0
-
-1.000UO2+2     + 1.000Cl-     = UO2Cl+
-     log_k     0.170     #92GRE/FUG
-     delta_h   8.000     #kJ/mol        #92GRE/FUG
-     # Enthalpy of formation:           -1178.08        #kJ/mol        
-     -analytic 1.57154E+0 0E+0 -4.17868E+2 0E+0 0E+0
-
-1.000UO2+2     + 2.000Cl-     = UO2Cl2
-     log_k    -1.100     #92GRE/FUG
-     delta_h  15.000     #kJ/mol        #92GRE/FUG
-     # Enthalpy of formation:           -1338.16        #kJ/mol        
-     -analytic 1.52788E+0 0E+0 -7.83503E+2 0E+0 0E+0
-
-1.000UO2+2     + 1.000Cl-     + 1.500O2     = UO2ClO3+
-     log_k   -16.770     #92GRE/FUG
-     delta_h  77.381     #kJ/mol        #92GRE/FUG
-     # Enthalpy of formation:           -1126.9        #kJ/mol        
-     -analytic -3.21345E+0 0E+0 -4.04189E+3 0E+0 0E+0
-
-1.000UO2+2     + 1.000F-     = UO2F+
-     log_k     5.160     #03GUI/FAN
-     delta_h   1.700     #kJ/mol        #92GRE/FUG
-     # Enthalpy of formation:           -1352.65        #kJ/mol        
-     -analytic 5.45783E+0 0E+0 -8.87971E+1 0E+0 0E+0
-
-1.000UO2+2     + 2.000F-     = UO2F2
-     log_k     8.830     #03GUI/FAN
-     delta_h   2.100     #kJ/mol        #92GRE/FUG
-     # Enthalpy of formation:           -1687.6        #kJ/mol        
-     -analytic 9.1979E+0 0E+0 -1.0969E+2 0E+0 0E+0
-
-1.000UO2+2     + 3.000F-     = UO2F3-
-     log_k    10.900     #03GUI/FAN
-     delta_h   2.350     #kJ/mol        #92GRE/FUG
-     # Enthalpy of formation:           -2022.7        #kJ/mol        
-     -analytic 1.13117E+1 0E+0 -1.22749E+2 0E+0 0E+0
-
-1.000UO2+2     + 4.000F-     = UO2F4-2
-     log_k    11.840     #03GUI/FAN
-     delta_h   0.290     #kJ/mol        #92GRE/FUG
-     # Enthalpy of formation:           -2360.11        #kJ/mol        
-     -analytic 1.18908E+1 0E+0 -1.51477E+1 0E+0 0E+0
-
-1.000UO2+2     + 1.000I-     + 1.500O2     = UO2IO3+
-     log_k    19.410     #92GRE/FUG
-     delta_h -134.919    #kJ/mol        
-     # Enthalpy of formation:           -1228.9        #kJ/mol        
-     -analytic -4.22676E+0 0E+0 7.0473E+3 0E+0 0E+0
-
-1.000UO2+2     - 1.000H+     + 1.000H4(SiO4)     = UO2SiO(OH)3+
-     log_k    -1.840     #03GUI/FAN
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic -1.84E+0 0E+0 0E+0 0E+0 0E+0
-
-1.000U+4     + 1.000Ox-2     = UOx+2
-     log_k    10.670     #12GRI/GAR2
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 1.067E+1 0E+0 0E+0 0E+0 0E+0
-
-1.000Zn+2     + 1.000H+     + 1.000Cn-     + 1.000HSe-     - 1.000H2O     + 0.500O2     = Zn(SeCn)+
-     log_k    57.230     
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 5.723E+1 0E+0 0E+0 0E+0 0E+0
-
-1.000Zn+2     + 2.000H+     + 2.000Cn-     + 2.000HSe-     - 2.000H2O     + 1.000O2     = Zn(SeCn)2
-     log_k   113.710     
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 1.1371E+2 0E+0 0E+0 0E+0 0E+0
-
-1.000Zn+2     + 1.000SeO4-2     = Zn(SeO4)
-     log_k     2.160     #05OLI/NOL
-     delta_h   4.600     #kJ/mol        #05OLI/NOL
-     # Enthalpy of formation:           -752.29        #kJ/mol        
-     -analytic 2.96588E+0 0E+0 -2.40274E+2 0E+0 0E+0
-
-4.000CO3-2     + 1.000Zr+4     = Zr(CO3)4-4
-     log_k    42.900     #05BRO/CUR
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 4.29E+1 0E+0 0E+0 0E+0 0E+0
-
-2.000NO3-     + 1.000Zr+4     = Zr(NO3)2+2
-     log_k     2.640     #05BRO/CUR
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 2.64E+0 0E+0 0E+0 0E+0 0E+0
-
-- 1.000H+     + 1.000Zr+4     + 1.000H2O     = Zr(OH)+3
-     log_k     0.320     #05BRO/CUR
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 3.2E-1 0E+0 0E+0 0E+0 0E+0
-
-- 2.000H+     + 1.000Zr+4     + 2.000H2O     = Zr(OH)2+2
-     log_k     0.980     #05BRO/CUR
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 9.8E-1 0E+0 0E+0 0E+0 0E+0
-
-- 4.000H+     + 1.000Zr+4     + 4.000H2O     = Zr(OH)4
-     log_k    -2.190     #05BRO/CUR
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic -2.19E+0 0E+0 0E+0 0E+0 0E+0
-
-- 6.000H+     + 1.000Zr+4     + 6.000H2O     = Zr(OH)6-2
-     log_k   -29.000     #05BRO/CUR
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic -2.9E+1 0E+0 0E+0 0E+0 0E+0
-
-2.000SO4-2     + 1.000Zr+4     = Zr(SO4)2
-     log_k    11.540     #05BRO/CUR
-     delta_h  67.380     #kJ/mol        
-     # Enthalpy of formation:           -2359.8        #kJ/mol        #05BRO/CUR
-     -analytic 2.33445E+1 0E+0 -3.5195E+3 0E+0 0E+0
-
-3.000SO4-2     + 1.000Zr+4     = Zr(SO4)3-2
-     log_k    14.300     #05BRO/CUR
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 1.43E+1 0E+0 0E+0 0E+0 0E+0
-
-- 4.000H+     + 3.000Zr+4     + 4.000H2O     = Zr3(OH)4+8
-     log_k     0.400     #05BRO/CUR
-     delta_h  -1.980     #kJ/mol        
-     # Enthalpy of formation:           -2970.8        #kJ/mol        #05BRO/CUR
-     -analytic 5.31194E-2 0E+0 1.03422E+2 0E+0 0E+0
-
-- 15.000H+     + 4.000Zr+4     + 15.000H2O     = Zr4(OH)15+
-     log_k    12.580     #05BRO/CUR
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 1.258E+1 0E+0 0E+0 0E+0 0E+0
-
-- 16.000H+     + 4.000Zr+4     + 16.000H2O     = Zr4(OH)16
-     log_k     8.390     #05BRO/CUR
-     delta_h  301.120    #kJ/mol        
-     # Enthalpy of formation:           -6706.16        #kJ/mol        #05BRO/CUR
-     -analytic 6.11439E+1 0E+0 -1.57286E+4 0E+0 0E+0
-
-1.000Cl-     + 1.000Zr+4     = ZrCl+3
-     log_k     1.590     #05BRO/CUR
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 1.59E+0 0E+0 0E+0 0E+0 0E+0
-
-2.000Cl-     + 1.000Zr+4     = ZrCl2+2
-     log_k     2.170     #05BRO/CUR
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 2.17E+0 0E+0 0E+0 0E+0 0E+0
-
-1.000F-     + 1.000Zr+4     = ZrF+3
-     log_k    10.120     #05BRO/CUR
-     delta_h  -17.500    #kJ/mol        #05BRO/CUR
-     # Enthalpy of formation:           -961.35        #kJ/mol        
-     -analytic 7.05414E+0 0E+0 9.14087E+2 0E+0 0E+0
-
-2.000F-     + 1.000Zr+4     = ZrF2+2
-     log_k    18.550     #05BRO/CUR
-     delta_h  -16.800    #kJ/mol        #05BRO/CUR
-     # Enthalpy of formation:           -1296        #kJ/mol        
-     -analytic 1.56068E+1 0E+0 8.77524E+2 0E+0 0E+0
-
-3.000F-     + 1.000Zr+4     = ZrF3+
-     log_k    24.720     #05BRO/CUR
-     delta_h  -11.200    #kJ/mol        #05BRO/CUR
-     # Enthalpy of formation:           -1625.75        #kJ/mol        
-     -analytic 2.27578E+1 0E+0 5.85016E+2 0E+0 0E+0
-
-4.000F-     + 1.000Zr+4     = ZrF4
-     log_k    30.110     #05BRO/CUR
-     delta_h  -22.000    #kJ/mol        #05BRO/CUR
-     # Enthalpy of formation:           -1971.9        #kJ/mol        
-     -analytic 2.62558E+1 0E+0 1.14914E+3 0E+0 0E+0
-
-5.000F-     + 1.000Zr+4     = ZrF5-
-     log_k    34.600     #05BRO/CUR
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 3.46E+1 0E+0 0E+0 0E+0 0E+0
-
-6.000F-     + 1.000Zr+4     = ZrF6-2
-     log_k    38.110     #05BRO/CUR
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 3.811E+1 0E+0 0E+0 0E+0 0E+0
-
-1.000NO3-     + 1.000Zr+4     = ZrNO3+3
-     log_k     1.590     #05BRO/CUR
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 1.59E+0 0E+0 0E+0 0E+0 0E+0
-
-1.000SO4-2     + 1.000Zr+4     = ZrSO4+2
-     log_k     7.040     #05BRO/CUR
-     delta_h  36.940     #kJ/mol        
-     # Enthalpy of formation:           -1480.9        #kJ/mol        #05BRO/CUR
-     -analytic 1.35116E+1 0E+0 -1.92951E+3 0E+0 0E+0
-
-
++1.000Acetate- = Acetate-
+      log_k       +0.00             
+#     Enthalpy of formation: -486.010  kJ/mol  82WAG/EVA
+      -analytic 	00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000Adipate-2 = Adipate-2
+      log_k       +0.00             
+      -analytic 	00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000Ag+      = Ag+
+      log_k       +0.00             
+#     Enthalpy of formation: +105.790  kJ/mol  95SIL/BID
+      -analytic 	00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000Al+3     = Al+3
+      log_k       +0.00             
+#     Enthalpy of formation: -538.400  kJ/mol  95POK/HEL
+      -analytic 	00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000Am+3     = Am+3
+      log_k       +0.00             
+#     Enthalpy of formation: -616.700  kJ/mol  95SIL/BID
+      -analytic 	00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000AsO4-3   = AsO4-3
+      log_k       +0.00             
+#     Enthalpy of formation: -888.140  kJ/mol  09RAN/FUG
+      -analytic 	00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000B(OH)4-  = B(OH)4-
+      log_k       +0.00             
+#     Enthalpy of formation: -1345.116 kJ/mol  99RAR/RAN
+      -analytic 	00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000Ba+2     = Ba+2
+      log_k       +0.00             
+#     Enthalpy of formation: -534.800  kJ/mol  95SIL/BID
+      -analytic 	00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000Be+2     = Be+2
+      log_k       +0.00             
+#     Enthalpy of formation: -382.800  kJ/mol  89COX/WAG
+      -analytic 	00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000Br-      = Br-
+      log_k       +0.00             
+#     Enthalpy of formation: -121.410  kJ/mol  95SIL/BID
+      -analytic 	00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000Ca+2     = Ca+2
+      log_k       +0.00             
+#     Enthalpy of formation: -543.000  kJ/mol  89COX/WAG
+      -analytic 	00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000Cd+2     = Cd+2
+      log_k       +0.00             
+#     Enthalpy of formation: -75.920   kJ/mol  89COX/WAG
+      -analytic 	00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000Cit-3    = Cit-3
+      log_k       +0.00             
+#     Enthalpy of formation: -1519.920 kJ/mol  05HUM/AND
+      -analytic 	00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000Cl-      = Cl-
+      log_k       +0.00             
+#     Enthalpy of formation: -167.080  kJ/mol  89COX/WAG
+      -analytic 	00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000Cm+3     = Cm+3
+      log_k       +0.00             
+#     Enthalpy of formation: -615.000  kJ/mol  01KON2
+      -analytic 	00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000Co+2     = Co+2
+      log_k       +0.00             
+#     Enthalpy of formation: -57.600   kJ/mol  98PLY/ZHA1
+      -analytic 	00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000CO3-2    = CO3-2
+      log_k       +0.00             
+#     Enthalpy of formation: -675.230  kJ/mol  89COX/WAG
+      -analytic 	00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000CrO4-2   = CrO4-2
+      log_k       +0.00             
+#     Enthalpy of formation: -879.000  kJ/mol  
+      -analytic 	00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000Cs+      = Cs+
+      log_k       +0.00             
+#     Enthalpy of formation: -258.000  kJ/mol  95SIL/BID
+      -analytic 	00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000Cu+2     = Cu+2
+      log_k       +0.00             
+#     Enthalpy of formation: +64.900   kJ/mol  92GRE/FUG
+      -analytic 	00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000e-       = e-
+      log_k       +0.00             
+#     Enthalpy of formation: +0.000    kJ/mol  89COX/WAG
+      -analytic 	00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000Edta-4   = Edta-4
+      log_k       +0.00             
+#     Enthalpy of formation: -1704.800 kJ/mol  05HUM/AND
+      -analytic 	00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000Eu+3     = Eu+3
+      log_k       +0.00             
+#     Enthalpy of formation: -605.325  kJ/mol  
+      -analytic 	00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000F-       = F-
+      log_k       +0.00             
+#     Enthalpy of formation: -335.350  kJ/mol  95SIL/BID
+      -analytic 	00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000Fe+2     = Fe+2
+      log_k       +0.00             
+#     Enthalpy of formation: -90.295   kJ/mol  13LEM/BER
+      -analytic 	00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000H+       = H+
+      log_k       +0.00             
+#     Enthalpy of formation: +0.000    kJ/mol  89COX/WAG
+      -analytic 	00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000H2(PO4)- = H2(PO4)-
+      log_k       +0.00             
+#     Enthalpy of formation: -1302.600 kJ/mol  89COX/WAG
+      -analytic 	00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000H2O      = H2O
+      log_k       +0.00             
+#     Enthalpy of formation: -285.830  kJ/mol  89COX/WAG
+      -analytic 	00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000H4(SiO4) = H4(SiO4)
+      log_k       +0.00             
+#     Enthalpy of formation: -1461.194 kJ/mol  
+      -analytic 	00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000Hf+4     = Hf+4
+      log_k       +0.00             
+#     Enthalpy of formation: -628.910  kJ/mol  99VAS/LYT
+      -analytic 	00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000Hg+2     = Hg+2
+      log_k       +0.00             
+#     Enthalpy of formation: +170.210  kJ/mol  89COX/WAG
+      -analytic 	00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000HGlu-    = HGlu-
+      log_k       +0.00             
+      -analytic 	00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000HIsa-    = HIsa-
+      log_k       +0.00             
+      -analytic 	00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000Ho+3     = Ho+3
+      log_k       +0.00             
+#     Enthalpy of formation: -707.042  kJ/mol  
+      -analytic 	00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000I-       = I-
+      log_k       +0.00             
+#     Enthalpy of formation: -56.780   kJ/mol  92GRE/FUG
+      -analytic 	00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000K+       = K+
+      log_k       +0.00             
+#     Enthalpy of formation: -252.140  kJ/mol  89COX/WAG
+      -analytic 	00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000Li+      = Li+
+      log_k       +0.00             
+#     Enthalpy of formation: -278.470  kJ/mol  92GRE/FUG
+      -analytic 	00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000Malonate-2 = Malonate-2
+      log_k       +0.00             
+      -analytic 	00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000Mg+2     = Mg+2
+      log_k       +0.00             
+#     Enthalpy of formation: -467.000  kJ/mol  89COX/WAG
+      -analytic 	00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000Mn+2     = Mn+2
+      log_k       +0.00             
+#     Enthalpy of formation: -220.800  kJ/mol  95ROB/HEM
+      -analytic 	00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000MoO4-2   = MoO4-2
+      log_k       +0.00             
+#     Enthalpy of formation: -997.000  kJ/mol  74OHA
+      -analytic 	00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000Na+      = Na+
+      log_k       +0.00             
+#     Enthalpy of formation: -240.340  kJ/mol  92GRE/FUG (89COX/WAG)
+      -analytic 	00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000Nb(OH)6- = Nb(OH)6-
+      log_k       +0.00             
+#     Enthalpy of formation: -1925.658 kJ/mol  
+      -analytic 	00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000Ni+2     = Ni+2
+      log_k       +0.00             
+#     Enthalpy of formation: -55.012   kJ/mol  05GAM/BUG
+      -analytic 	00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000NO3-     = NO3-
+      log_k       +0.00             
+#     Enthalpy of formation: -206.850  kJ/mol  92GRE/FUG
+      -analytic 	00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000NpO2+2   = NpO2+2
+      log_k       +0.00             
+#     Enthalpy of formation: -860.733  kJ/mol  01LEM/FUG
+      -analytic 	00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000Nta-3    = Nta-3
+      log_k       +0.00             
+      -analytic 	00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000Ox-2     = Ox-2
+      log_k       +0.00             
+#     Enthalpy of formation: -830.660  kJ/mol  05HUM/AND
+      -analytic 	00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000Pa+4     = Pa+4
+      log_k       +0.00             
+#     Enthalpy of formation: -620.000  kJ/mol  85BAR/PAR
+      -analytic 	00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000Pb+2     = Pb+2
+      log_k       +0.00             
+#     Enthalpy of formation: +0.920    kJ/mol  89COX/WAG
+      -analytic 	00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000Pd+2     = Pd+2
+      log_k       +0.00             
+#     Enthalpy of formation: +189.889  kJ/mol  
+      -analytic 	00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000Phthalat-2 = Phthalat-2
+      log_k       +0.00             
+      -analytic 	00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000PuO2+2   = PuO2+2
+      log_k       +0.00             
+#     Enthalpy of formation: -822.036  kJ/mol  01LEM/FUG
+      -analytic 	00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000Pyrophos-4 = Pyrophos-4
+      log_k       +0.00             
+      -analytic 	00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000Ra+2     = Ra+2
+      log_k       +0.00             
+#     Enthalpy of formation: -528.025  kJ/mol  
+      -analytic 	00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000Rb+      = Rb+
+      log_k       +0.00             
+#     Enthalpy of formation: -251.120  kJ/mol  92GRE/FUG
+      -analytic 	00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000Sb(OH)3  = Sb(OH)3
+      log_k       +0.00             
+#     Enthalpy of formation: -773.893  kJ/mol  
+      -analytic 	00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000SeO4-2   = SeO4-2
+      log_k       +0.00             
+#     Enthalpy of formation: -603.500  kJ/mol  05OLI/NOL
+      -analytic 	00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000Sm+3     = Sm+3
+      log_k       +0.00             
+#     Enthalpy of formation: -691.198  kJ/mol  
+      -analytic 	00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000Sn+2     = Sn+2
+      log_k       +0.00             
+#     Enthalpy of formation: -9.617    kJ/mol  12GAM/GAJ
+      -analytic 	00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000SO4-2    = SO4-2
+      log_k       +0.00             
+#     Enthalpy of formation: -909.340  kJ/mol  89COX/WAG
+      -analytic 	00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000Sr+2     = Sr+2
+      log_k       +0.00             
+#     Enthalpy of formation: -550.900  kJ/mol  84BUS/PLUS
+      -analytic 	00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000Suberate-2 = Suberate-2
+      log_k       +0.00             
+      -analytic 	00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000Succinat-2 = Succinat-2
+      log_k       +0.00             
+      -analytic 	00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000TcO(OH)2 = TcO(OH)2
+      log_k       +0.00             
+#     Enthalpy of formation: -749.243  kJ/mol  
+      -analytic 	00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000Th+4     = Th+4
+      log_k       +0.00             
+#     Enthalpy of formation: -768.700  kJ/mol  09RAN/FUG
+      -analytic 	00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000UO2+2    = UO2+2
+      log_k       +0.00             
+#     Enthalpy of formation: -1019.000 kJ/mol  92GRE/FUG
+      -analytic 	00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000Zn+2     = Zn+2
+      log_k       +0.00             
+#     Enthalpy of formation: -153.390  kJ/mol  92GRE/FUG
+      -analytic 	00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000Zr+4     = Zr+4
+      log_k       +0.00             
+#     Enthalpy of formation: -608.500  kJ/mol  05BRO/CUR
+      -analytic 	00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000Am+3     +1.000e-       = Am+2
+      log_k       -38.88            #95SIL/BID
+      delta_h     +262.076  #kJ/mol 
+#     Enthalpy of formation: -354.624  kJ/mol  
+      -analytic 	70.33744E-1    00.00000E+0    -13.68918E+3   00.00000E+0    00.00000E+0    
+
++1.000Am+3     -1.000e-       = Am+4
+      log_k       -44.21            
+      delta_h     +210.700  #kJ/mol 
+#     Enthalpy of formation: -406.000  kJ/mol  95SIL/BID
+      -analytic 	-72.96945E-1   00.00000E+0    -11.00563E+3   00.00000E+0    00.00000E+0    
+
+-4.000H+       +1.000Am+3     -2.000e-       +2.000H2O      = AmO2+
+      log_k       -58.37            
+      delta_h     +384.100  #kJ/mol 95SIL/BID
+#     Enthalpy of formation: -804.260  kJ/mol  
+      -analytic 	89.21431E-1    00.00000E+0    -20.06294E+3   00.00000E+0    00.00000E+0    
+
+-4.000H+       +1.000Am+3     -3.000e-       +2.000H2O      = AmO2+2
+      log_k       -85.35            
+      delta_h     +537.600  #kJ/mol 95SIL/BID
+#     Enthalpy of formation: -650.760  kJ/mol  
+      -analytic 	88.33477E-1    00.00000E+0    -28.08080E+3   00.00000E+0    00.00000E+0    
+
++10.000H+      +8.000e-       +1.000CO3-2    -3.000H2O      = CH4
+      log_k       +37.93            
+      delta_h     -270.166  #kJ/mol 
+#     Enthalpy of formation: -87.906   kJ/mol  01SCH/SHO
+      -analytic 	-94.01051E-1   00.00000E+0    14.11175E+3    00.00000E+0    00.00000E+0    
+
++8.000H+       +4.000e-       +1.000CrO4-2   -4.000H2O      = Cr+2
+      log_k       +67.22            #04CHI
+      delta_h     -421.933  #kJ/mol 
+#     Enthalpy of formation: -157.614  kJ/mol  
+      -analytic 	-66.99489E-1   00.00000E+0    22.03910E+3    00.00000E+0    00.00000E+0    
+
++8.000H+       +3.000e-       +1.000CrO4-2   -4.000H2O      = Cr+3
+      log_k       +73.62            
+      delta_h     -504.820  #kJ/mol 
+#     Enthalpy of formation: -240.500  kJ/mol  04CHI
+      -analytic 	-14.82067E+0   00.00000E+0    26.36859E+3    00.00000E+0    00.00000E+0    
+
++1.000Cu+2     +1.000e-       = Cu+
+      log_k       +2.83             #80CIA/FER
+      delta_h     +5.689    #kJ/mol 
+#     Enthalpy of formation: +70.589   kJ/mol  
+      -analytic 	38.26670E-1    00.00000E+0    -29.71572E+1   00.00000E+0    00.00000E+0    
+
++1.000Eu+3     +1.000e-       = Eu+2
+      log_k       -5.97             
+      delta_h     +77.723   #kJ/mol 
+#     Enthalpy of formation: -527.602  kJ/mol  92JOH/OEL
+      -analytic 	76.46485E-1    00.00000E+0    -40.59755E+2   00.00000E+0    00.00000E+0    
+
++1.000Fe+2     -1.000e-       = Fe+3
+      log_k       -13.05            
+      delta_h     +40.239   #kJ/mol 
+#     Enthalpy of formation: -50.056   kJ/mol  13LEM/BER
+      -analytic 	-60.00430E-1   00.00000E+0    -21.01829E+2   00.00000E+0    00.00000E+0    
+
++2.000H+       +2.000e-       = H2
+      log_k       -3.08             
+      delta_h     -4.200    #kJ/mol 
+#     Enthalpy of formation: -4.200    kJ/mol  82WAG/EVA
+      -analytic 	-38.15808E-1   00.00000E+0    21.93813E+1    00.00000E+0    00.00000E+0    
+
++5.000H+       +2.000e-       +1.000AsO4-3   -1.000H2O      = H3(AsO3)
+      log_k       +40.02            
+      delta_h     -139.890  #kJ/mol 
+#     Enthalpy of formation: -742.200  kJ/mol  09RAN/FUG
+      -analytic 	15.51232E+0    00.00000E+0    73.06964E+2    00.00000E+0    00.00000E+0    
+
++2.000e-       +2.000Hg+2     = Hg2+2
+      log_k       +30.79            
+      delta_h     -173.600  #kJ/mol 
+#     Enthalpy of formation: +166.820  kJ/mol  85BAR/PAR
+      -analytic 	37.65855E-2    00.00000E+0    90.67760E+2    00.00000E+0    00.00000E+0    
+
++9.000H+       +8.000e-       +1.000SO4-2    -4.000H2O      = HS-
+      log_k       +33.69            
+      delta_h     -250.280  #kJ/mol 
+#     Enthalpy of formation: -16.300   kJ/mol  89COX/WAG
+      -analytic 	-10.15717E+0   00.00000E+0    13.07303E+3    00.00000E+0    00.00000E+0    
+
++9.000H+       +8.000e-       +1.000SeO4-2   -4.000H2O      = HSe-
+      log_k       +81.57            
+      delta_h     -525.520  #kJ/mol 
+#     Enthalpy of formation: +14.300   kJ/mol  05OLI/NOL
+      -analytic 	-10.49715E+0   00.00000E+0    27.44982E+3    00.00000E+0    00.00000E+0    
+
+-6.000H+       -6.000e-       +1.000I-       +3.000H2O      = IO3-
+      log_k       -111.56           
+      delta_h     +694.570  #kJ/mol 
+#     Enthalpy of formation: -219.700  kJ/mol  92GRE/FUG
+      -analytic 	10.12344E+0    00.00000E+0    -36.27992E+3   00.00000E+0    00.00000E+0    
+
++9.000H+       +8.000e-       +1.000NO3-     -3.000H2O      = NH3
+      log_k       +109.90           
+      delta_h     -731.810  #kJ/mol 
+#     Enthalpy of formation: -81.170   kJ/mol  95SIL/BID
+      -analytic 	-18.30761E+0   00.00000E+0    38.22510E+3    00.00000E+0    00.00000E+0    
+
++1.000Np+4     +1.000e-       = Np+3
+      log_k       +3.70             
+      delta_h     +28.838   #kJ/mol 
+#     Enthalpy of formation: -527.184  kJ/mol  01LEM/FUG
+      -analytic 	87.52201E-1    00.00000E+0    -15.06314E+2   00.00000E+0    00.00000E+0    
+
++1.000NpO2+    +4.000H+       +1.000e-       -2.000H2O      = Np+4
+      log_k       +10.21            
+      delta_h     -149.501  #kJ/mol 
+#     Enthalpy of formation: -556.022  kJ/mol  03GUI/FAN
+      -analytic 	-15.98145E+0   00.00000E+0    78.08981E+2    00.00000E+0    00.00000E+0    
+
++1.000NpO2+2   +1.000e-       = NpO2+
+      log_k       +19.59            
+      delta_h     -117.448  #kJ/mol 
+#     Enthalpy of formation: -978.181  kJ/mol  01LEM/FUG
+      -analytic 	-98.60064E-2   00.00000E+0    61.34736E+2    00.00000E+0    00.00000E+0    
+
+-4.000H+       -4.000e-       +2.000H2O      = O2
+      log_k       -85.99            
+      delta_h     +559.526  #kJ/mol 
+#     Enthalpy of formation: -12.134   kJ/mol  89SHO/HEL (Uncertainty in order to cover available data)
+      -analytic 	12.03475E+0    00.00000E+0    -29.22608E+3   00.00000E+0    00.00000E+0    
+
+-4.000H+       -1.000e-       +1.000Pa+4     +2.000H2O      = PaO2+
+      log_k       +4.22             #85BAR/PAR, 76BAE/MES
+      -analytic 	42.20000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000Pu+4     +1.000e-       = Pu+3
+      log_k       +17.69            
+      delta_h     -51.895   #kJ/mol 
+#     Enthalpy of formation: -591.790  kJ/mol  01LEM/FUG
+      -analytic 	85.98386E-1    00.00000E+0    27.10665E+2    00.00000E+0    00.00000E+0    
+
++1.000PuO2+    +4.000H+       +1.000e-       -2.000H2O      = Pu+4
+      log_k       +17.45            
+      delta_h     -201.428  #kJ/mol 
+#     Enthalpy of formation: -539.895  kJ/mol  01LEM/FUG
+      -analytic 	-17.83867E+0   00.00000E+0    10.52132E+3    00.00000E+0    00.00000E+0    
+
++1.000PuO2+2   +1.000e-       = PuO2+
+      log_k       +15.82            
+      delta_h     -88.091   #kJ/mol 01LEM/FUG
+#     Enthalpy of formation: -910.127  kJ/mol  
+      -analytic 	38.71193E-2    00.00000E+0    46.01313E+2    00.00000E+0    00.00000E+0    
+
++10.000H+      +8.000e-       +2.000SO4-2    -5.000H2O      = S2O3-2
+      log_k       +38.57            
+      delta_h     -262.756  #kJ/mol 
+#     Enthalpy of formation: -652.286  kJ/mol  04CHI
+      -analytic 	-74.62875E-1   00.00000E+0    13.72470E+3    00.00000E+0    00.00000E+0    
+
++8.000H+       +6.000e-       +2.000SO4-2    -4.000H2O      = S2O4-2
+      log_k       +10.70            
+      delta_h     -78.140   #kJ/mol 
+#     Enthalpy of formation: -753.500  kJ/mol  82WAG/EVA
+      -analytic 	-29.89540E-1   00.00000E+0    40.81536E+2    00.00000E+0    00.00000E+0    
+
+-2.000H+       -2.000e-       +1.000Sb(OH)3  +2.000H2O      = Sb(OH)5
+      log_k       -21.74            #99LOT/OCH recalculated
+      -analytic 	-21.74000E+0   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++2.000H+       +2.000e-       +1.000SeO4-2   -1.000H2O      = SeO3-2
+      log_k       +28.04            #05OLI/NOL
+      delta_h     -189.490  #kJ/mol 
+#     Enthalpy of formation: -507.160  kJ/mol  05OLI/NOL
+      -analytic 	-51.57223E-1   00.00000E+0    98.97752E+2    00.00000E+0    00.00000E+0    
+
++1.000Sn+2     -2.000e-       = Sn+4
+      log_k       -12.98            #12GAM/GAJ; Eº=0.384V  for Sn2+/Sn4+ reaction ( I=0)
+      delta_h     -21.894   #kJ/mol 
+#     Enthalpy of formation: -31.511   kJ/mol  
+      -analytic 	-16.81566E+0   00.00000E+0    11.43603E+2    00.00000E+0    00.00000E+0    
+
++2.000H+       +2.000e-       +1.000SO4-2    -1.000H2O      = SO3-2
+      log_k       -3.62             
+      delta_h     -7.550    #kJ/mol 
+#     Enthalpy of formation: -631.060  kJ/mol  85GOL/PAR
+      -analytic 	-49.42703E-1   00.00000E+0    39.43640E+1    00.00000E+0    00.00000E+0    
+
++1.000TcO(OH)2 -4.000H+       -3.000e-       +1.000H2O      = TcO4-
+      log_k       -30.17            
+      delta_h     +305.673  #kJ/mol 
+#     Enthalpy of formation: -729.400  kJ/mol  99RAR/RAN
+      -analytic 	23.38161E+0    00.00000E+0    -15.96641E+3   00.00000E+0    00.00000E+0    
+
++1.000e-       +1.000TcO4-    = TcO4-2
+      log_k       -10.80            #20GRE/GAO
+      -analytic 	-10.80000E+0   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000U+4      +1.000e-       = U+3
+      log_k       -9.35             #92GRE/FUG
+      delta_h     +102.100  #kJ/mol 92GRE/FUG
+#     Enthalpy of formation: -489.100  kJ/mol  
+      -analytic 	85.37152E-1    00.00000E+0    -53.33054E+2   00.00000E+0    00.00000E+0    
+
++1.000UO2+2    +4.000H+       +2.000e-       -2.000H2O      = U+4
+      log_k       +9.04             #92GRE/FUG
+      delta_h     -143.860  #kJ/mol 
+#     Enthalpy of formation: -591.200  kJ/mol  92GRE/FUG
+      -analytic 	-16.16319E+0   00.00000E+0    75.14331E+2    00.00000E+0    00.00000E+0    
+
++1.000UO2+2    +1.000e-       = UO2+
+      log_k       +1.48             
+      delta_h     -6.127    #kJ/mol 
+#     Enthalpy of formation: -1025.127 kJ/mol  
+      -analytic 	40.65957E-2    00.00000E+0    32.00355E+1    00.00000E+0    00.00000E+0    
+
+-2.000H+       +2.000CH4      +1.000Hg+2     = (CH3)2Hg
+      log_k       +19.00            #18BLA/BUR
+      -analytic 	19.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
+-3.000H+       +2.000CH4      +1.000H2O      +2.000Hg+2     = (CH3Hg)2OH+
+      log_k       +3.85             #18BLA/BUR
+      -analytic 	38.50000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++2.000NpO2+2   -2.000H+       +2.000H2O      = (NpO2)2(OH)2+2
+      log_k       -6.27             #01LEM/FUG
+      delta_h     +44.995   #kJ/mol 
+#     Enthalpy of formation: -2248.130 kJ/mol  
+      -analytic 	16.12786E-1    00.00000E+0    -23.50253E+2   00.00000E+0    00.00000E+0    
+
++2.000NpO2+2   -3.000H+       +1.000CO3-2    +3.000H2O      = (NpO2)2CO3(OH)3-
+      log_k       -1.78             #20GRE/GAO
+      -analytic 	-17.80000E-1   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++3.000NpO2+2   +6.000CO3-2    = (NpO2)3(CO3)6-6
+      log_k       +51.43            #20GRE/GAO
+      -analytic 	51.43000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++3.000NpO2+2   -5.000H+       +5.000H2O      = (NpO2)3(OH)5+
+      log_k       -17.12            #01LEM/FUG
+      delta_h     +110.665  #kJ/mol 
+#     Enthalpy of formation: -3900.682 kJ/mol  
+      -analytic 	22.67676E-1    00.00000E+0    -57.80436E+2   00.00000E+0    00.00000E+0    
+
++2.000PuO2+2   -2.000H+       +2.000H2O      = (PuO2)2(OH)2+2
+      log_k       -7.50             #01LEM/FUG
+      delta_h     +43.583   #kJ/mol 
+#     Enthalpy of formation: -2172.149 kJ/mol  
+      -analytic 	13.54138E-2    00.00000E+0    -22.76499E+2   00.00000E+0    00.00000E+0    
+
++3.000PuO2+2   +6.000CO3-2    = (PuO2)3(CO3)6-6
+      log_k       +51.00            #20GRE/GAO
+      -analytic 	51.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++11.000UO2+2   -12.000H+      +6.000CO3-2    +12.000H2O     = (UO2)11(CO3)6(OH)12-2
+      log_k       +36.40            #03GUI/FAN
+      -analytic 	36.40000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++2.000UO2+2    -1.000H+       +1.000Cit-3    +1.000H2O      = (UO2)2(Cit)(OH)
+      log_k       +9.65             #12BER/CRE
+      -analytic 	96.50000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++2.000UO2+2    -2.000H+       +1.000Cit-3    +2.000H2O      = (UO2)2(Cit)(OH)2-
+      log_k       +5.30             #12BER/CRE
+      -analytic 	53.00000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++2.000UO2+2    -2.000H+       +2.000Cit-3    +2.000H2O      = (UO2)2(Cit)2(OH)2-4
+      log_k       +9.29             #12BER/CRE
+      -analytic 	92.90000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++2.000UO2+2    -1.000H+       +2.000Cit-3    +1.000H2O      = (UO2)2(Cit)2(OH)-3
+      log_k       +16.04            #12BER/CRE
+      -analytic 	16.04000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++2.000UO2+2    +2.000Cit-3    = (UO2)2(Cit)2-2
+      log_k       +21.30            #05HUM/AND
+      -analytic 	21.30000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++2.000UO2+2    -3.000H+       +1.000CO3-2    +3.000H2O      = (UO2)2(CO3)(OH)3-
+      log_k       -0.86             #03GUI/FAN
+      -analytic 	-86.00000E-2   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++2.000UO2+2    +1.000Edta-4   = (UO2)2(Edta)
+      log_k       +20.60            #05HUM/AND
+      -analytic 	20.60000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++2.000UO2+2    +1.000NpO2+2   +6.000CO3-2    = (UO2)2(NpO2)(CO3)6-6
+      log_k       +53.59            #01LEM/FUG
+      -analytic 	53.59000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++2.000UO2+2    -1.000H+       +1.000H2O      = (UO2)2(OH)+3
+      log_k       -2.70             #92GRE/FUG
+      delta_h     +14.353   #kJ/mol 
+#     Enthalpy of formation: -2309.477 kJ/mol  
+      -analytic 	-18.54623E-2   00.00000E+0    -74.97094E+1   00.00000E+0    00.00000E+0    
+
++2.000UO2+2    -2.000H+       +2.000H2O      = (UO2)2(OH)2+2
+      log_k       -5.62             #20GRE/GAO
+      delta_h     +47.800   #kJ/mol 20GRE/GAO
+#     Enthalpy of formation: -2561.860 kJ/mol  
+      -analytic 	27.54201E-1    00.00000E+0    -24.96768E+2   00.00000E+0    00.00000E+0    
+
++3.000UO2+2    -3.000H+       +1.000CO3-2    +3.000H2O      = (UO2)3(CO3)(OH)3+
+      log_k       +0.66             #03GUI/FAN
+      delta_h     +81.131   #kJ/mol 
+#     Enthalpy of formation: -4508.589 kJ/mol  
+      -analytic 	14.87354E+0    00.00000E+0    -42.37767E+2   00.00000E+0    00.00000E+0    
+
++3.000UO2+2    +6.000CO3-2    = (UO2)3(CO3)6-6
+      log_k       +54.00            #92GRE/FUG
+      delta_h     -62.700   #kJ/mol 92GRE/FUG
+#     Enthalpy of formation: -7171.080 kJ/mol  
+      -analytic 	43.01543E+0    00.00000E+0    32.75049E+2    00.00000E+0    00.00000E+0    
+
++3.000UO2+2    -4.000H+       +4.000H2O      = (UO2)3(OH)4+2
+      log_k       -11.90            #92GRE/FUG
+      delta_h     +99.200   #kJ/mol 20GRE/GAO
+#     Enthalpy of formation: -4101.120 kJ/mol  
+      -analytic 	54.79094E-1    00.00000E+0    -51.81577E+2   00.00000E+0    00.00000E+0    
+
++3.000UO2+2    -5.000H+       +5.000H2O      = (UO2)3(OH)5+
+      log_k       -15.55            #92GRE/FUG
+      delta_h     +120.700  #kJ/mol 20GRE/GAO
+#     Enthalpy of formation: -4365.450 kJ/mol  
+      -analytic 	55.95732E-1    00.00000E+0    -63.04600E+2   00.00000E+0    00.00000E+0    
+
++3.000UO2+2    -7.000H+       +7.000H2O      = (UO2)3(OH)7-
+      log_k       -32.20            #92SAN/BRU
+      delta_h     +227.015  #kJ/mol 
+#     Enthalpy of formation: -4830.794 kJ/mol  
+      -analytic 	75.71321E-1    00.00000E+0    -11.85782E+3   00.00000E+0    00.00000E+0    
+
++4.000UO2+2    -7.000H+       +7.000H2O      = (UO2)4(OH)7+
+      log_k       -21.90            #92GRE/FUG
+      -analytic 	-21.90000E+0   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000Ag+      +2.000CO3-2    = Ag(CO3)2-3
+      log_k       +2.16             #97SVE/SHO
+      delta_h     -28.115   #kJ/mol 
+#     Enthalpy of formation: -1272.786 kJ/mol  
+      -analytic 	-27.65537E-1   00.00000E+0    14.68549E+2    00.00000E+0    00.00000E+0    
+
++1.000Ag+      +1.000HS-      = Ag(HS)
+      log_k       +14.05            #74NAU/RYZ in 91BAL/NOR; Uncertainty to include available data.
+      delta_h     -78.811   #kJ/mol 
+#     Enthalpy of formation: +10.679   kJ/mol  
+      -analytic 	24.29055E-2    00.00000E+0    41.16585E+2    00.00000E+0    00.00000E+0    
+
++1.000Ag+      +2.000HS-      = Ag(HS)2-
+      log_k       +18.45            #74NAU/RYZ in 91BAL/NOR; Uncertainty to include available data.
+      delta_h     -105.805  #kJ/mol 
+#     Enthalpy of formation: -32.615   kJ/mol  
+      -analytic 	-86.24032E-3   00.00000E+0    55.26580E+2    00.00000E+0    00.00000E+0    
+
++1.000Ag+      -1.000H+       +1.000H2O      = Ag(OH)
+      log_k       -12.00            #76BAE/MES
+      delta_h     +47.198   #kJ/mol 
+#     Enthalpy of formation: -132.842  kJ/mol  
+      -analytic 	-37.31265E-1   00.00000E+0    -24.65323E+2   00.00000E+0    00.00000E+0    
+
++1.000Ag+      -2.000H+       +2.000H2O      = Ag(OH)2-
+      log_k       -24.00            #76BAE/MES
+      delta_h     +111.635  #kJ/mol 
+#     Enthalpy of formation: -354.235  kJ/mol  
+      -analytic 	-44.42388E-1   00.00000E+0    -58.31102E+2   00.00000E+0    00.00000E+0    
+
++1.000Ag+      +1.000S2O3-2   = Ag(S2O3)-
+      log_k       +9.23             #74BEL/MAR in 82HÖG
+      delta_h     -58.994   #kJ/mol 74BEL/MAR in 82HÖG
+#     Enthalpy of formation: -605.490  kJ/mol  
+      -analytic 	-11.05305E-1   00.00000E+0    30.81471E+2    00.00000E+0    00.00000E+0    
+
++1.000Ag+      +2.000S2O3-2   = Ag(S2O3)2-3
+      log_k       +13.64            #72POU/RIG in 82HÖG
+      delta_h     -86.918   #kJ/mol 
+#     Enthalpy of formation: -1285.700 kJ/mol  82WAG/EVA
+      -analytic 	-15.87380E-1   00.00000E+0    45.40043E+2    00.00000E+0    00.00000E+0    
+
++1.000Ag+      +1.000SeO3-2   = Ag(SeO3)-
+      log_k       +3.20             #Data from 68MEH and 69MEH/GUB in 05OLI/NOL corrected to I=0 by DH
+      -analytic 	32.00000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000Ag+      +1.000SO3-2    = Ag(SO3)-
+      log_k       +5.43             
+      -analytic 	54.30000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000Ag+      +1.000SO4-2    = Ag(SO4)-
+      log_k       +1.38             
+      delta_h     +4.645    #kJ/mol 
+#     Enthalpy of formation: -798.904  kJ/mol  
+      -analytic 	21.93769E-1    00.00000E+0    -24.26252E+1   00.00000E+0    00.00000E+0    
+
++1.000Ag+      +1.000Br-      = AgBr
+      log_k       +4.24             #91BAL/NOR, 68WAG
+      delta_h     -23.129   #kJ/mol 
+#     Enthalpy of formation: -38.748   kJ/mol  
+      -analytic 	18.79731E-2    00.00000E+0    12.08112E+2    00.00000E+0    00.00000E+0    
+
++1.000Ag+      +2.000Br-      = AgBr2-
+      log_k       +7.28             #91BAL/NOR, 68WAG
+      delta_h     -45.296   #kJ/mol 
+#     Enthalpy of formation: -182.325  kJ/mol  
+      -analytic 	-65.55186E-2   00.00000E+0    23.65975E+2    00.00000E+0    00.00000E+0    
+
++1.000Ag+      +3.000Br-      = AgBr3-2
+      log_k       +8.71             #91BAL/NOR, 68WAG
+      delta_h     -66.741   #kJ/mol 
+#     Enthalpy of formation: -325.180  kJ/mol  
+      -analytic 	-29.82521E-1   00.00000E+0    34.86125E+2    00.00000E+0    00.00000E+0    
+
++1.000Ag+      +1.000Cl-      = AgCl
+      log_k       +3.27             #91BAL/NOR; Uncertainty to include available data.
+      delta_h     -17.100   #kJ/mol 
+#     Enthalpy of formation: -78.390   kJ/mol  
+      -analytic 	27.42086E-2    00.00000E+0    89.31952E+1    00.00000E+0    00.00000E+0    
+
++1.000Ag+      +2.000Cl-      = AgCl2-
+      log_k       +5.27             #91BAL/NOR; Uncertainty to include available data.
+      delta_h     -28.754   #kJ/mol 
+#     Enthalpy of formation: -257.124  kJ/mol  
+      -analytic 	23.25154E-2    00.00000E+0    15.01926E+2    00.00000E+0    00.00000E+0    
+
++1.000Ag+      +3.000Cl-      = AgCl3-2
+      log_k       +5.29             #91BAL/NOR; Uncertainty to include available data.
+      delta_h     -29.167   #kJ/mol 
+#     Enthalpy of formation: -424.616  kJ/mol  
+      -analytic 	18.01609E-2    00.00000E+0    15.23499E+2    00.00000E+0    00.00000E+0    
+
++1.000Ag+      +4.000Cl-      = AgCl4-3
+      log_k       +5.51             #91BAL/NOR; Uncertainty to include available data.
+      delta_h     -26.099   #kJ/mol 
+#     Enthalpy of formation: -588.628  kJ/mol  
+      -analytic 	93.76515E-2    00.00000E+0    13.63246E+2    00.00000E+0    00.00000E+0    
+
++1.000Ag+      +1.000CO3-2    = AgCO3-
+      log_k       +2.69             #97SVE/SHO
+      delta_h     -22.838   #kJ/mol 
+#     Enthalpy of formation: -592.278  kJ/mol  
+      -analytic 	-13.11046E-1   00.00000E+0    11.92912E+2    00.00000E+0    00.00000E+0    
+
++1.000Ag+      +1.000I-       = AgI
+      log_k       +6.58             #76SMI/MAR
+      delta_h     -36.962   #kJ/mol 
+#     Enthalpy of formation: +12.048   kJ/mol  
+      -analytic 	10.45356E-2    00.00000E+0    19.30660E+2    00.00000E+0    00.00000E+0    
+
++1.000Ag+      +2.000I-       = AgI2-
+      log_k       +11.70            #76SMI/MAR
+      delta_h     -76.578   #kJ/mol 
+#     Enthalpy of formation: -84.347   kJ/mol  
+      -analytic 	-17.15890E-1   00.00000E+0    39.99948E+2    00.00000E+0    00.00000E+0    
+
++1.000Ag+      +3.000I-       = AgI3-2
+      log_k       +13.28            
+      delta_h     -114.914  #kJ/mol 
+#     Enthalpy of formation: -179.463  kJ/mol  
+      -analytic 	-68.52069E-1   00.00000E+0    60.02376E+2    00.00000E+0    00.00000E+0    
+
++1.000Ag+      +1.000NO3-     = AgNO3
+      log_k       -0.29             #91BAL/NOR, 68WAG; Uncertainty to include available data.
+      delta_h     -0.740    #kJ/mol 
+#     Enthalpy of formation: -101.800  kJ/mol  82WAG/EVA
+      -analytic 	-41.96424E-2   00.00000E+0    38.65289E+0    00.00000E+0    00.00000E+0    
+
++1.000Al+3     +1.000Cit-3    = Al(Cit)
+      log_k       +9.90             #95AKR/BOU
+      -analytic 	99.00000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000Al+3     -1.000H+       +2.000Cit-3    +1.000H2O      = Al(Cit)2(OH)-4
+      log_k       +10.19            #95AKR/BOU
+      -analytic 	10.19000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000Al+3     +2.000Cit-3    = Al(Cit)2-3
+      log_k       +14.13            #95AKR/BOU
+      -analytic 	14.13000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000Al+3     +1.000Edta-4   = Al(Edta)-
+      log_k       +19.08            #95AKR/BOU
+      -analytic 	19.08000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000Al+3     +1.000H+       +1.000Cit-3    = Al(HCit)+
+      log_k       +12.90            #95AKR/BOU
+      -analytic 	12.90000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000Al+3     +1.000H+       +1.000Edta-4   = Al(HEdta)
+      log_k       +21.82            #95AKR/BOU
+      -analytic 	21.82000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000Al+3     +1.000HGlu-    = Al(HGlu)+2
+      log_k       +3.20             #08LAK/KIS
+      -analytic 	32.00000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000Al+3     +1.000H+       +1.000Nta-3    = Al(HNta)+
+      log_k       +15.13            #95AKR/BOU
+      -analytic 	15.13000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000Al+3     +1.000H+       +1.000Ox-2     = Al(HOx)+2
+      log_k       +7.50             #95AKR/BOU
+      -analytic 	75.00000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000Al+3     +1.000IO3-     = Al(IO3)+2
+      log_k       +2.46             #estimation NEA87     08/2/95
+      -analytic 	24.60000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000Al+3     +2.000IO3-     = Al(IO3)2+
+      log_k       +4.30             #estimation NEA87     08/2/95
+      -analytic 	43.00000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000Al+3     +1.000Nta-3    = Al(Nta)
+      log_k       +13.23            #95AKR/BOU
+      -analytic 	13.23000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000Al+3     -2.000H+       +1.000Nta-3    +2.000H2O      = Al(Nta)(OH)2-2
+      log_k       -0.30             #95AKR/BOU
+      -analytic 	-30.00000E-2   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000Al+3     +2.000Nta-3    = Al(Nta)2-3
+      log_k       +20.80            #95AKR/BOU
+      -analytic 	20.80000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000Al+3     -1.000H+       +1.000Cit-3    +1.000H2O      = Al(OH)(Cit)-
+      log_k       +8.10             #95AKR/BOU
+      -analytic 	81.00000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000Al+3     -1.000H+       +1.000Edta-4   +1.000H2O      = Al(OH)(Edta)-2
+      log_k       +13.00            #95AKR/BOU
+      -analytic 	13.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000Al+3     -1.000H+       +1.000HGlu-    +1.000H2O      = Al(OH)(HGlu)+
+      log_k       -0.39             #08LAK/KIS
+      -analytic 	-39.00000E-2   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000Al+3     -1.000H+       +2.000HGlu-    +1.000H2O      = Al(OH)(HGlu)2
+      log_k       +2.85             #08LAK/KIS
+      -analytic 	28.50000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000Al+3     -1.000H+       +1.000Nta-3    +1.000H2O      = Al(OH)(Nta)-
+      log_k       +6.79             #95AKR/BOU
+      -analytic 	67.90000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000Al+3     -1.000H+       +1.000H2O      = Al(OH)+2
+      log_k       -4.95             #95POK/HEL
+      delta_h     +49.759   #kJ/mol 
+#     Enthalpy of formation: -774.471  kJ/mol  
+      -analytic 	37.67403E-1    00.00000E+0    -25.99094E+2   00.00000E+0    00.00000E+0    
+
++1.000Al+3     -2.000H+       +1.000Edta-4   +2.000H2O      = Al(OH)2(Edta)-3
+      log_k       +2.30             #95AKR/BOU
+      -analytic 	23.00000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000Al+3     -2.000H+       +1.000HGlu-    +2.000H2O      = Al(OH)2(HGlu)
+      log_k       -4.85             #08LAK/KIS
+      -analytic 	-48.50000E-1   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000Al+3     -2.000H+       +2.000HGlu-    +2.000H2O      = Al(OH)2(HGlu)2-
+      log_k       -2.60             #08LAK/KIS
+      -analytic 	-26.00000E-1   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000Al+3     -2.000H+       +2.000H2O      = Al(OH)2+
+      log_k       -10.58            
+      delta_h     +98.264   #kJ/mol 
+#     Enthalpy of formation: -1011.796 kJ/mol  95POK/HEL
+      -analytic 	66.35114E-1    00.00000E+0    -51.32686E+2   00.00000E+0    00.00000E+0    
+
++1.000Al+3     -2.000H+       +1.000F-       +2.000H2O      = Al(OH)2F
+      log_k       -4.21             
+      delta_h     +118.636  #kJ/mol 
+#     Enthalpy of formation: -1326.774 kJ/mol  01TAG/SCH
+      -analytic 	16.57414E+0    00.00000E+0    -61.96790E+2   00.00000E+0    00.00000E+0    
+
++1.000Al+3     -2.000H+       +2.000F-       +2.000H2O      = Al(OH)2F2-
+      log_k       -1.99             
+      delta_h     +134.839  #kJ/mol 
+#     Enthalpy of formation: -1645.921 kJ/mol  01TAG/SCH
+      -analytic 	21.63278E+0    00.00000E+0    -70.43131E+2   00.00000E+0    00.00000E+0    
+
++1.000Al+3     -3.000H+       +3.000H2O      = Al(OH)3
+      log_k       -16.42            
+      delta_h     +144.686  #kJ/mol 
+#     Enthalpy of formation: -1251.204 kJ/mol  95POK/HEL
+      -analytic 	89.27899E-1    00.00000E+0    -75.57476E+2   00.00000E+0    00.00000E+0    
+
++1.000Al+3     -3.000H+       +1.000HGlu-    +3.000H2O      = Al(OH)3(HGlu)-
+      log_k       -11.11            #08LAK/KIS
+      -analytic 	-11.11000E+0   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000Al+3     -4.000H+       +4.000H2O      = Al(OH)4-
+      log_k       -22.87            
+      delta_h     +180.881  #kJ/mol 
+#     Enthalpy of formation: -1500.839 kJ/mol  95POK/HEL
+      -analytic 	88.18991E-1    00.00000E+0    -94.48073E+2   00.00000E+0    00.00000E+0    
+
++1.000Al+3     -4.000H+       +1.000HGlu-    +4.000H2O      = Al(OH)4(HGlu)-2
+      log_k       -20.47            #13PAL/TAS
+      -analytic 	-20.47000E+0   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000Al+3     +1.000Ox-2     = Al(Ox)+
+      log_k       +9.40             #95AKR/BOU
+      -analytic 	94.00000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000Al+3     +2.000Ox-2     = Al(Ox)2-
+      log_k       +15.39            #95AKR/BOU
+      -analytic 	15.39000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000Al+3     +3.000Ox-2     = Al(Ox)3-3
+      log_k       +18.30            #95AKR/BOU
+      -analytic 	18.30000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000Al+3     +1.000SO4-2    = Al(SO4)+
+      log_k       +3.17             #01TAG/SCH
+      delta_h     +18.869   #kJ/mol 
+#     Enthalpy of formation: -1428.870 kJ/mol  
+      -analytic 	64.75707E-1    00.00000E+0    -98.55965E+1   00.00000E+0    00.00000E+0    
+
++2.000Al+3     -2.000H+       +4.000Ox-2     +2.000H2O      = Al2(Ox)4(OH)2-4
+      log_k       +22.00            #95AKR/BOU
+      -analytic 	22.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++3.000Al+3     -4.000H+       +3.000Cit-3    +4.000H2O      = Al3(Cit)3(OH)4-4
+      log_k       +20.60            #95AKR/BOU
+      -analytic 	20.60000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++3.000Al+3     -3.000H+       +3.000Ox-2     +3.000H2O      = Al3(Ox)3(OH)3
+      log_k       +16.00            #95AKR/BOU
+      -analytic 	16.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++4.000Al+3     -4.000H+       +4.000Ox-2     +4.000H2O      = Al4(Ox)4(OH)4
+      log_k       +21.00            #95AKR/BOU
+      -analytic 	21.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000Al+3     +1.000F-       = AlF+2
+      log_k       +6.98             #01TAG/SCH
+      delta_h     -0.345    #kJ/mol 
+#     Enthalpy of formation: -874.094  kJ/mol  
+      -analytic 	69.19559E-1    00.00000E+0    18.02061E+0    00.00000E+0    00.00000E+0    
+
++1.000Al+3     +2.000F-       = AlF2+
+      log_k       +12.50            #01TAG/SCH
+      delta_h     +74.869   #kJ/mol 
+#     Enthalpy of formation: -1134.230 kJ/mol  
+      -analytic 	25.61649E+0    00.00000E+0    -39.10680E+2   00.00000E+0    00.00000E+0    
+
++1.000Al+3     +3.000F-       = AlF3
+      log_k       +16.55            #01TAG/SCH
+      delta_h     +0.616    #kJ/mol 
+#     Enthalpy of formation: -1543.833 kJ/mol  
+      -analytic 	16.65792E+0    00.00000E+0    -32.17592E+0   00.00000E+0    00.00000E+0    
+
++1.000Al+3     +4.000F-       = AlF4-
+      log_k       +18.93            #01TAG/SCH
+      delta_h     +0.824    #kJ/mol 
+#     Enthalpy of formation: -1878.974 kJ/mol  
+      -analytic 	19.07436E+0    00.00000E+0    -43.04052E+0   00.00000E+0    00.00000E+0    
+
++1.000Al+3     -1.000H+       +1.000H4(SiO4) = AlH3SiO4+2
+      log_k       -2.38             #01TAG/SCH
+      delta_h     +77.382   #kJ/mol 
+#     Enthalpy of formation: -1922.212 kJ/mol  
+      -analytic 	11.17674E+0    00.00000E+0    -40.41943E+2   00.00000E+0    00.00000E+0    
+
++1.000Al+3     -1.000H+       +2.000F-       +1.000H2O      = AlOHF2
+      log_k       +0.21             
+      delta_h     +139.337  #kJ/mol 
+#     Enthalpy of formation: -1355.593 kJ/mol  01TAG/SCH
+      -analytic 	24.62079E+0    00.00000E+0    -72.78078E+2   00.00000E+0    00.00000E+0    
+
++1.000Am+3     +1.000Acetate- = Am(Acetate)+2
+      log_k       +2.94             #11RIC/GRI
+      -analytic 	29.40000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000Am+3     +2.000Acetate- = Am(Acetate)2+
+      log_k       +5.07             #69MOS
+      -analytic 	50.70000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000Am+3     +3.000Acetate- = Am(Acetate)3
+      log_k       +6.54             #69MOS
+      -analytic 	65.40000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000Am+3     +1.000Cit-3    = Am(Cit)
+      log_k       +8.55             #05HUM/AND
+      -analytic 	85.50000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000Am+3     +2.000Cit-3    = Am(Cit)2-3
+      log_k       +13.90            #05HUM/AND
+      -analytic 	13.90000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000Am+3     +1.000CO3-2    = Am(CO3)+
+      log_k       +7.90             #recalculated from 03GUI/FAN
+      delta_h     +18.174   #kJ/mol 
+#     Enthalpy of formation: -1273.757 kJ/mol  
+      -analytic 	11.08395E+0    00.00000E+0    -94.92941E+1   00.00000E+0    00.00000E+0    
+
++1.000Am+3     +2.000CO3-2    = Am(CO3)2-
+      log_k       +12.60            #recalculated from 03GUI/FAN
+      -analytic 	12.60000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000Am+3     +3.000CO3-2    = Am(CO3)3-3
+      log_k       +14.60            #Recalculated from 03GUI/FAN
+      -analytic 	14.60000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000Am+3     -1.000e-       +5.000CO3-2    = Am(CO3)5-6
+      log_k       -5.10             #03GUI/FAN
+      -analytic 	-51.00000E-1   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000Am+3     +1.000Edta-4   = Am(Edta)-
+      log_k       +19.67            #05HUM/AND
+      delta_h     -10.600   #kJ/mol 05HUM/AND
+#     Enthalpy of formation: -2332.100 kJ/mol  
+      -analytic 	17.81296E+0    00.00000E+0    55.36766E+1    00.00000E+0    00.00000E+0    
+
++1.000Am+3     +1.000H2(PO4)- = Am(H2PO4)+2
+      log_k       +2.46             #20GRE/GAO
+      -analytic 	24.60000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000H+       +1.000Am+3     +1.000Cit-3    = Am(HCit)+
+      log_k       +12.86            #05HUM/AND
+      -analytic 	12.86000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++2.000H+       +1.000Am+3     +2.000Cit-3    = Am(HCit)2-
+      log_k       +23.52            #05HUM/AND
+      -analytic 	23.52000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000H+       +1.000Am+3     +1.000CO3-2    = Am(HCO3)+2
+      log_k       +13.43            #03GUI/FAN
+      -analytic 	13.43000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000H+       +1.000Am+3     +1.000Edta-4   = Am(HEdta)
+      log_k       +21.84            #05HUM/AND
+      -analytic 	21.84000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
+-1.000H+       +1.000Am+3     +1.000H2(PO4)- = Am(HPO4)+
+      log_k       -1.74             #Estimated by correlation with An(III) in function of ionic radii.
+      -analytic 	-17.40000E-1   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
+-2.000H+       +1.000Am+3     +2.000H2(PO4)- = Am(HPO4)2-
+      log_k       -5.30             #Estimated by correlation with An(III) in function of ionic radii.
+      -analytic 	-53.00000E-1   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000Am+3     +1.000NO3-     = Am(NO3)+2
+      log_k       +1.28             #20GRE/GAO
+      delta_h     +1.800    #kJ/mol 20GRE/GAO
+#     Enthalpy of formation: -821.750  kJ/mol  
+      -analytic 	15.95346E-1    00.00000E+0    -94.02055E+0   00.00000E+0    00.00000E+0    
+
++1.000Am+3     +2.000NO3-     = Am(NO3)2+
+      log_k       +0.88             #20GRE/GAO
+      delta_h     +10.800   #kJ/mol 20GRE/GAO
+#     Enthalpy of formation: -1019.600 kJ/mol  
+      -analytic 	27.72079E-1    00.00000E+0    -56.41233E+1   00.00000E+0    00.00000E+0    
+
++1.000Am+3     +1.000Nta-3    = Am(Nta)
+      log_k       +13.00            #95AKR/BOU
+      -analytic 	13.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
+-1.000H+       +1.000Am+3     +1.000H2O      = Am(OH)+2
+      log_k       -7.20             #03GUI/FAN, 88STA/KIM1, 94RUN/KIM, 83EDE/BUC, 83CAC/CHO, 92WIM/KLE
+      delta_h     +41.492   #kJ/mol 
+#     Enthalpy of formation: -861.038  kJ/mol  
+      -analytic 	69.08637E-3    00.00000E+0    -21.67278E+2   00.00000E+0    00.00000E+0    
+
+-2.000H+       +1.000Am+3     +1.000HGlu-    +2.000H2O      = Am(OH)2(HGlu)
+      log_k       -10.97            #Analogy with Pu(OH)2(HIsa)(aq)
+      -analytic 	-10.97000E+0   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
+-2.000H+       +1.000Am+3     +1.000HIsa-    +2.000H2O      = Am(OH)2(HIsa)
+      log_k       -10.97            #Analogy with Pu(OH)2(HIsa)(aq)
+      -analytic 	-10.97000E+0   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
+-2.000H+       +1.000Am+3     +2.000H2O      = Am(OH)2+
+      log_k       -15.10            #03GUI/FAN, 88STA/KIM1, 94RUN/KIM, 83EDE/BUC, 83CAC/CHO, 92WIM/KLE
+      delta_h     +94.628   #kJ/mol 
+#     Enthalpy of formation: -1093.732 kJ/mol  
+      -analytic 	14.78114E-1    00.00000E+0    -49.42765E+2   00.00000E+0    00.00000E+0    
+
+-3.000H+       +1.000Am+3     +3.000H2O      = Am(OH)3
+      log_k       -26.20            #03GUI/FAN, 88STA/KIM1, 94RUN/KIM, 83EDE/BUC, 83CAC/CHO, 92WIM/KLE
+      delta_h     +156.808  #kJ/mol 
+#     Enthalpy of formation: -1317.382 kJ/mol  
+      -analytic 	12.71582E-1    00.00000E+0    -81.90652E+2   00.00000E+0    00.00000E+0    
+
++1.000Am+3     +1.000Ox-2     = Am(Ox)+
+      log_k       +6.51             #05HUM/AND
+      -analytic 	65.10000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000Am+3     +2.000Ox-2     = Am(Ox)2-
+      log_k       +10.71            #05HUM/AND
+      -analytic 	10.71000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000Am+3     +3.000Ox-2     = Am(Ox)3-3
+      log_k       +13.00            #05HUM/AND
+      -analytic 	13.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000Am+3     +1.000Phthalat-2 = Am(Phthalat)+
+      log_k       +4.93             #In analogy with Cm
+      -analytic 	49.30000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
+-2.000H+       +1.000Am+3     +1.000H2(PO4)- = Am(PO4)
+      log_k       -7.76             #1. Estimated by correlation with An(III) in function of ionic radii
+      -analytic 	-77.60000E-1   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
+-4.000H+       +1.000Am+3     +2.000H2(PO4)- = Am(PO4)2-3
+      log_k       -19.41            #Estimated by correlation with An(III) in function of ionic radii.
+      -analytic 	-19.41000E+0   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000Am+3     +1.000SO4-2    = Am(SO4)+
+      log_k       +3.50             #20GRE/GAO
+      delta_h     +40.000   #kJ/mol 20GRE/GAO
+#     Enthalpy of formation: -1486.040 kJ/mol  
+      -analytic 	10.50770E+0    00.00000E+0    -20.89346E+2   00.00000E+0    00.00000E+0    
+
++1.000Am+3     +2.000SO4-2    = Am(SO4)2-
+      log_k       +5.00             #20GRE/GAO
+      delta_h     +70.000   #kJ/mol 20GRE/GAO
+#     Enthalpy of formation: -2365.380 kJ/mol  
+      -analytic 	17.26347E+0    00.00000E+0    -36.56355E+2   00.00000E+0    00.00000E+0    
+
++1.000Am+3     +1.000Cl-      = AmCl+2
+      log_k       +0.24             #20GRE/GAO
+      delta_h     +19.390   #kJ/mol 00YEH/MAD
+#     Enthalpy of formation: -764.390  kJ/mol  
+      -analytic 	36.36982E-1    00.00000E+0    -10.12810E+2   00.00000E+0    00.00000E+0    
+
++1.000Am+3     +2.000Cl-      = AmCl2+
+      log_k       -0.81             #20GRE/GAO
+      delta_h     +54.900   #kJ/mol 20GRE/GAO
+#     Enthalpy of formation: -895.960  kJ/mol  
+      -analytic 	88.08067E-1    00.00000E+0    -28.67627E+2   00.00000E+0    00.00000E+0    
+
++1.000Am+3     +1.000F-       = AmF+2
+      log_k       +3.40             #20GRE/GAO
+      delta_h     +12.100   #kJ/mol 20GRE/GAO
+#     Enthalpy of formation: -939.950  kJ/mol  
+      -analytic 	55.19829E-1    00.00000E+0    -63.20270E+1   00.00000E+0    00.00000E+0    
+
++1.000Am+3     +2.000F-       = AmF2+
+      log_k       +5.80             #20GRE/GAO
+      delta_h     +45.100   #kJ/mol 20GRE/GAO
+#     Enthalpy of formation: -1242.300 kJ/mol  
+      -analytic 	13.70118E+0    00.00000E+0    -23.55737E+2   00.00000E+0    00.00000E+0    
+
++1.000Am+3     +3.000F-       = AmF3
+      log_k       +10.82            #69AZI/LYL
+      delta_h     +20.407   #kJ/mol 
+#     Enthalpy of formation: -1602.342 kJ/mol  
+      -analytic 	14.39515E+0    00.00000E+0    -10.65932E+2   00.00000E+0    00.00000E+0    
+
++1.000AmO2+    +1.000CO3-2    = AmO2(CO3)-
+      log_k       +5.10             #03GUI/FAN
+      -analytic 	51.00000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000AmO2+    +2.000CO3-2    = AmO2(CO3)2-3
+      log_k       +6.70             #03GUI/FAN
+      -analytic 	67.00000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000AmO2+    +3.000CO3-2    = AmO2(CO3)3-5
+      log_k       +5.10             #03GUI/FAN
+      -analytic 	51.00000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
+-2.000H+       +1.000AmO2+    +2.000H2O      = AmO2(OH)2-
+      log_k       -23.60            #03GUI/FAN
+      -analytic 	-23.60000E+0   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
+-1.000H+       +1.000AmO2+    +1.000H2O      = AmO2OH
+      log_k       -11.30            #03GUI/FAN
+      -analytic 	-11.30000E+0   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
+-1.000H+       +1.000Am+3     +1.000H4(SiO4) = AmSiO(OH)3+2
+      log_k       -2.31             #Original data 07THA/SIN, 05PAN/KIM and 97STE/FAN
+      delta_h     +47.963   #kJ/mol 20GRE/GAO
+#     Enthalpy of formation: -2029.931 kJ/mol  
+      -analytic 	60.92757E-1    00.00000E+0    -25.05282E+2   00.00000E+0    00.00000E+0    
+
+-3.000H+       +1.000H3(AsO3) = AsO3-3
+      log_k       -38.59            #79IVA/VOR
+      -analytic 	-38.59000E+0   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000H+       +1.000B(OH)4-  -1.000H2O      = B(OH)3
+      log_k       +9.24             
+      delta_h     -13.514   #kJ/mol 
+#     Enthalpy of formation: -1072.800 kJ/mol  01LEM/FUG
+      -analytic 	68.72449E-1    00.00000E+0    70.58854E+1    00.00000E+0    00.00000E+0    
+
++2.000H+       +3.000B(OH)4-  -7.000H2O      = B3O5-
+      log_k       +20.90            #97CRO
+      -analytic 	20.90000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++2.000H+       +4.000B(OH)4-  -9.000H2O      = B4O7-2
+      log_k       +21.90            #97CRO
+      -analytic 	21.90000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000Ba+2     +1.000CO3-2    = Ba(CO3)
+      log_k       +2.71             #86BUS/PLU
+      delta_h     +14.841   #kJ/mol 86BUS/PLU
+#     Enthalpy of formation: -1195.189 kJ/mol  
+      -analytic 	53.10032E-1    00.00000E+0    -77.51994E+1   00.00000E+0    00.00000E+0    
+
++1.000Ba+2     +1.000H+       +1.000CO3-2    = Ba(HCO3)+
+      log_k       +11.31            #86BUS/PLU
+      delta_h     +8.560    #kJ/mol 86BUS/PLU
+#     Enthalpy of formation: -1201.470 kJ/mol  
+      -analytic 	12.80965E+0    00.00000E+0    -44.71199E+1   00.00000E+0    00.00000E+0    
+
++1.000Ba+2     +1.000NO3-     = Ba(NO3)+
+      log_k       -0.31             
+      delta_h     +6.819    #kJ/mol 
+#     Enthalpy of formation: -734.831  kJ/mol  
+      -analytic 	88.46375E-2    00.00000E+0    -35.61812E+1   00.00000E+0    00.00000E+0    
+
++1.000Ba+2     -1.000H+       +1.000H2O      = Ba(OH)+
+      log_k       -13.47            #76BAE/MES
+      delta_h     +87.397   #kJ/mol 
+#     Enthalpy of formation: -733.233  kJ/mol  
+      -analytic 	18.41297E-1    00.00000E+0    -45.65063E+2   00.00000E+0    00.00000E+0    
+
++1.000Ba+2     +1.000SO4-2    = Ba(SO4)
+      log_k       +2.70             #76SMI/MAR; Uncertainty to include available data.
+      delta_h     +7.367    #kJ/mol 
+#     Enthalpy of formation: -1436.772 kJ/mol  
+      -analytic 	39.90643E-1    00.00000E+0    -38.48052E+1   00.00000E+0    00.00000E+0    
+
++2.000Ba+2     +1.000UO2+2    +3.000CO3-2    = Ba2UO2(CO3)3
+      log_k       +29.75            #06DON/BRO
+      -analytic 	29.75000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000Ba+2     +1.000B(OH)4-  = BaB(OH)4+
+      log_k       +1.49             #80BAS
+      -analytic 	14.90000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000Ba+2     +1.000F-       = BaF+
+      log_k       +0.40             
+      delta_h     +6.698    #kJ/mol 
+#     Enthalpy of formation: -863.452  kJ/mol  97SVE/SHO
+      -analytic 	15.73439E-1    00.00000E+0    -34.98609E+1   00.00000E+0    00.00000E+0    
+
++1.000Ba+2     +1.000UO2+2    +3.000CO3-2    = BaUO2(CO3)3-2
+      log_k       +25.60            #20GRE/GAO
+      -analytic 	25.60000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
+-1.000H+       +1.000CO3-2    +1.000H2O      +1.000Be+2     = Be(OH)(CO3)-
+      log_k       +1.85             #87BRU/GRE
+      -analytic 	18.50000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
+-1.000H+       +1.000H2O      +1.000Be+2     = Be(OH)+
+      log_k       -5.49             #17CAM/COL
+      -analytic 	-54.90000E-1   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
+-2.000H+       +2.000H2O      +1.000Be+2     = Be(OH)2
+      log_k       -13.70            #20ÇEV/GAO
+      -analytic 	-13.70000E+0   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
+-2.000H+       +1.000CO3-2    +2.000H2O      +1.000Be+2     = Be(OH)2(CO3)-2
+      log_k       -6.04             #87BRU/GRE
+      -analytic 	-60.40000E-1   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
+-3.000H+       +3.000H2O      +1.000Be+2     = Be(OH)3-
+      log_k       -24.30            #20ÇEV/GAO
+      -analytic 	-24.30000E+0   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
+-4.000H+       +4.000H2O      +1.000Be+2     = Be(OH)4-2
+      log_k       -37.60            #20ÇEV/GAO
+      -analytic 	-37.60000E+0   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++2.000SO4-2    +1.000Be+2     = Be(SO4)2-2
+      log_k       +3.35             #67SEI/SAK
+      -analytic 	33.50000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++3.000SO4-2    +1.000Be+2     = Be(SO4)3-4
+      log_k       +4.58             #67SEI/SAK
+      -analytic 	45.80000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
+-1.000H+       +1.000H2O      +2.000Be+2     = Be2(OH)+3
+      log_k       -3.47             #87BRU
+      delta_h     +20.420   #kJ/mol 67MES/BAE
+#     Enthalpy of formation: -1031.010 kJ/mol  
+      -analytic 	10.74304E-2    00.00000E+0    -10.66611E+2   00.00000E+0    00.00000E+0    
+
+-1.000H+       +1.000CO3-2    +1.000H2O      +3.000Be+2     = Be3(OH)(CO3)+3
+      log_k       +9.47             #87BRU/GRE
+      -analytic 	94.70000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
+-3.000H+       +3.000CO3-2    +3.000H2O      +3.000Be+2     = Be3(OH)3(CO3)3-3
+      log_k       +9.04             #87BRU/GRE
+      -analytic 	90.40000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
+-3.000H+       +3.000H2O      +3.000Be+2     = Be3(OH)3+3
+      log_k       -8.86             #87BRU
+      delta_h     +66.944   #kJ/mol 67MES/BAE
+#     Enthalpy of formation: -1938.946 kJ/mol  
+      -analytic 	28.68085E-1    00.00000E+0    -34.96729E+2   00.00000E+0    00.00000E+0    
+
+-4.000H+       +3.000CO3-2    +4.000H2O      +3.000Be+2     = Be3(OH)4(CO3)3-4
+      log_k       +1.06             #87BRU/GRE
+      -analytic 	10.60000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
+-4.000H+       +1.000CO3-2    +4.000H2O      +5.000Be+2     = Be5(OH)4(CO3)+4
+      log_k       +1.16             #87BRU/GREa
+      -analytic 	11.60000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
+-6.000H+       +6.000H2O      +5.000Be+2     = Be5(OH)6+4
+      log_k       -19.50            #87BRU
+      -analytic 	-19.50000E+0   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
+-5.000H+       +2.000CO3-2    +5.000H2O      +6.000Be+2     = Be6(OH)5(CO3)2+3
+      log_k       +8.91             #87BRU/GREa
+      -analytic 	89.10000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
+-8.000H+       +8.000H2O      +6.000Be+2     = Be6(OH)8+4
+      log_k       -26.30            #87BRU
+      -analytic 	-26.30000E+0   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000Cl-      +1.000Be+2     = BeCl+
+      log_k       +0.19             #65MOR/JON
+      -analytic 	19.00000E-2    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000CO3-2    +1.000Be+2     = BeCO3
+      log_k       +8.57             #87BRU/GRE
+      -analytic 	85.70000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000F-       +1.000Be+2     = BeF+
+      log_k       +5.52             #69MES/BAE
+      delta_h     -1.464    #kJ/mol 69MES/BAE
+#     Enthalpy of formation: -719.614  kJ/mol  
+      -analytic 	52.63518E-1    00.00000E+0    76.47005E+0    00.00000E+0    00.00000E+0    
+
++2.000F-       +1.000Be+2     = BeF2
+      log_k       +9.67             #69MES/BAE
+      delta_h     -6.318    #kJ/mol 69MES/BAE
+#     Enthalpy of formation: -1059.818 kJ/mol  
+      -analytic 	85.63134E-1    00.00000E+0    33.00121E+1    00.00000E+0    00.00000E+0    
+
++3.000F-       +1.000Be+2     = BeF3-
+      log_k       +12.44            #69MES/BAE
+      delta_h     -7.531    #kJ/mol 69MES/BAE
+#     Enthalpy of formation: -1396.381 kJ/mol  
+      -analytic 	11.12063E+0    00.00000E+0    39.33715E+1    00.00000E+0    00.00000E+0    
+
++4.000F-       +1.000Be+2     = BeF4-2
+      log_k       +13.44            #69MES/BAE
+      delta_h     -9.456    #kJ/mol 69MES/BAE
+#     Enthalpy of formation: -1733.656 kJ/mol  
+      -analytic 	11.78338E+0    00.00000E+0    49.39213E+1    00.00000E+0    00.00000E+0    
+
++1.000SO4-2    +1.000Be+2     = BeSO4
+      log_k       +2.03             #62BEL/KOL
+      -analytic 	20.30000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000H+       +1.000F-       +1.000B(OH)4-  -1.000H2O      = BF(OH)3-
+      log_k       +8.94             #77NOR/JEN
+      delta_h     -39.078   #kJ/mol 77NOR/JEN
+#     Enthalpy of formation: -1433.714 kJ/mol  
+      -analytic 	20.93828E-1    00.00000E+0    20.41186E+2    00.00000E+0    00.00000E+0    
+
++2.000H+       +2.000F-       +1.000B(OH)4-  -2.000H2O      = BF2(OH)2-
+      log_k       +16.97            #77NOR/JEN
+      delta_h     -38.702   #kJ/mol 77NOR/JEN
+#     Enthalpy of formation: -1482.858 kJ/mol  
+      -analytic 	10.18970E+0    00.00000E+0    20.21546E+2    00.00000E+0    00.00000E+0    
+
++3.000H+       +3.000F-       +1.000B(OH)4-  -3.000H2O      = BF3(OH)-
+      log_k       +23.01            #77NOR/JEN
+      delta_h     -38.326   #kJ/mol 77NOR/JEN
+#     Enthalpy of formation: -1532.002 kJ/mol  
+      -analytic 	16.29557E+0    00.00000E+0    20.01906E+2    00.00000E+0    00.00000E+0    
+
++4.000H+       +4.000F-       +1.000B(OH)4-  -4.000H2O      = BF4-
+      log_k       +29.62            #77NOR/JEN
+      delta_h     +73.680   #kJ/mol 77NOR/JEN
+#     Enthalpy of formation: -1469.516 kJ/mol  
+      -analytic 	42.52818E+0    00.00000E+0    -38.48574E+2   00.00000E+0    00.00000E+0    
+
++1.000Ca+2     +1.000Acetate- = Ca(Acetate)+
+      log_k       +1.12             #95DER/DIG
+      delta_h     +0.143    #kJ/mol 
+#     Enthalpy of formation: -1028.867 kJ/mol  
+      -analytic 	11.45053E-1    00.00000E+0    -74.69410E-1   00.00000E+0    00.00000E+0    
+
++1.000Ca+2     +1.000Adipate-2 = Ca(Adipate)
+      log_k       +2.19             #04MAR/SMI from 40TOP/DAV
+      -analytic 	21.90000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000Ca+2     -3.000H+       +1.000Am+3     +3.000H2O      = Ca(Am(OH)3)+2
+      log_k       -26.30            #07RAB/ALT
+      -analytic 	-26.30000E+0   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000Ca+2     +1.000AsO4-3   = Ca(AsO4)-
+      log_k       +5.77             #10MAR/ACC
+      -analytic 	57.70000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000Ca+2     +1.000Cit-3    = Ca(Cit)-
+      log_k       +4.80             #05HUM/AND
+      delta_h     +0.000    #kJ/mol 05HUM/AND
+#     Enthalpy of formation: -2062.920 kJ/mol  
+      -analytic 	48.00000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000Ca+2     -3.000H+       +1.000Cm+3     +3.000H2O      = Ca(Cm(OH)3)+2
+      log_k       -26.30            #07RAB/ALT
+      -analytic 	-26.30000E+0   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000Ca+2     +1.000Edta-4   = Ca(Edta)-2
+      log_k       +12.69            #05HUM/AND
+      delta_h     -22.200   #kJ/mol 05HUM/AND
+#     Enthalpy of formation: -2270.000 kJ/mol  
+      -analytic 	88.00727E-1    00.00000E+0    11.59587E+2    00.00000E+0    00.00000E+0    
+
++1.000Ca+2     +1.000Eu+3     -3.000H+       +3.000H2O      = Ca(Eu(OH)3)+2
+      log_k       -26.30            #07RAB/ALT
+      -analytic 	-26.30000E+0   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000Ca+2     +2.000H+       +1.000AsO4-3   = Ca(H2AsO4)+
+      log_k       +19.87            #10MAR/ACC
+      -analytic 	19.87000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000Ca+2     +2.000H+       +1.000Cit-3    = Ca(H2Cit)+
+      log_k       +12.67            #05HUM/AND
+      -analytic 	12.67000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000Ca+2     +1.000H2(PO4)- = Ca(H2PO4)+
+      log_k       +1.41             #68CHU/MAR
+      delta_h     +14.226   #kJ/mol 68CHU/MAR
+#     Enthalpy of formation: -1831.374 kJ/mol  
+      -analytic 	39.02288E-1    00.00000E+0    -74.30757E+1   00.00000E+0    00.00000E+0    
+
++1.000Ca+2     -1.000H+       +1.000H4(SiO4) = Ca(H3SiO4)+
+      log_k       -8.83             #97SVE/SHO
+      delta_h     +31.633   #kJ/mol 
+#     Enthalpy of formation: -1972.561 kJ/mol  
+      -analytic 	-32.88136E-1   00.00000E+0    -16.52307E+2   00.00000E+0    00.00000E+0    
+
++1.000Ca+2     +1.000H+       +1.000AsO4-3   = Ca(HAsO4)
+      log_k       +13.90            #10MAR/ACC
+      -analytic 	13.90000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000Ca+2     +1.000H+       +1.000Cit-3    = Ca(HCit)
+      log_k       +9.28             #05HUM/AND
+      -analytic 	92.80000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000Ca+2     +1.000H+       +1.000CO3-2    = Ca(HCO3)+
+      log_k       +11.43            #96BOU1
+      delta_h     -23.595   #kJ/mol 
+#     Enthalpy of formation: -1241.826 kJ/mol  
+      -analytic 	72.96333E-1    00.00000E+0    12.32453E+2    00.00000E+0    00.00000E+0    
+
++1.000Ca+2     +1.000H+       +1.000Edta-4   = Ca(HEdta)-
+      log_k       +16.23            #05HUM/AND
+      -analytic 	16.23000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000Ca+2     +1.000HGlu-    = Ca(HGlu)+
+      log_k       +1.73             #52SCH/LIN
+      -analytic 	17.30000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000Ca+2     +1.000HIsa-    = Ca(HIsa)+
+      log_k       +1.70             #05HUM/AND
+      -analytic 	17.00000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000Ca+2     +1.000H+       +1.000Malonate-2 = Ca(HMalonate)+
+      log_k       +6.64             #13GRI/CAM
+      -analytic 	66.40000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000Ca+2     +1.000H+       +1.000Nta-3    = Ca(HNta)
+      log_k       +13.40            #95AKR/BOU
+      -analytic 	13.40000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000Ca+2     +2.000H+       +2.000Nta-3    = Ca(HNta)2-2
+      log_k       +23.63            #95AKR/BOU
+      -analytic 	23.63000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000Ca+2     -3.000H+       +1.000Ho+3     +3.000H2O      = Ca(Ho(OH)3)+2
+      log_k       -26.30            #07RAB/ALT
+      -analytic 	-26.30000E+0   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000Ca+2     +1.000H+       +1.000Phthalat-2 = Ca(HPhthalat)+
+      log_k       +6.42             #85DAN/DER
+      -analytic 	64.20000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000Ca+2     -1.000H+       +1.000H2(PO4)- = Ca(HPO4)
+      log_k       -4.47             #68CHU/MAR
+      delta_h     +17.407   #kJ/mol 68CHU/MAR
+#     Enthalpy of formation: -1828.193 kJ/mol  
+      -analytic 	-14.20425E-1   00.00000E+0    -90.92309E+1   00.00000E+0    00.00000E+0    
+
++1.000Ca+2     +1.000H+       +1.000Pyrophos-4 = Ca(HPyrophos)-
+      log_k       +13.80            #88CHA/NEW
+      -analytic 	13.80000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000Ca+2     +1.000H+       +1.000Succinat-2 = Ca(HSuccinat)+
+      log_k       +6.79             #13GRI/CAM
+      -analytic 	67.90000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000Ca+2     +1.000IO3-     = Ca(IO3)+
+      log_k       +0.40             #estimation NEA87     08/2/95
+      -analytic 	40.00000E-2    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000Ca+2     -1.000H+       +1.000HIsa-    = Ca(Isa)
+      log_k       -10.40            #05HUM/AND
+      -analytic 	-10.40000E+0   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000Ca+2     +1.000Malonate-2 = Ca(Malonate)
+      log_k       +2.43             #13GRI/CAM
+      -analytic 	24.30000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000Ca+2     +1.000NH3      = Ca(NH3)+2
+      log_k       -0.10             #88CHA/NEW
+      -analytic 	-10.00000E-2   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000Ca+2     +2.000NH3      = Ca(NH3)2+2
+      log_k       -0.70             #88CHA/NEW
+      -analytic 	-70.00000E-2   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000Ca+2     +3.000NH3      = Ca(NH3)3+2
+      log_k       -1.50             #88CHA/NEW
+      -analytic 	-15.00000E-1   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000Ca+2     +4.000NH3      = Ca(NH3)4+2
+      log_k       -2.60             #88CHA/NEW
+      -analytic 	-26.00000E-1   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000Ca+2     +1.000NpO2+    -2.000H+       +2.000H2O      = Ca(NpO2(OH)2)+
+      log_k       -20.60            #20GRE/GAO
+      -analytic 	-20.60000E+0   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000Ca+2     +1.000Nta-3    = Ca(Nta)-
+      log_k       +7.73             #95AKR/BOU
+      -analytic 	77.30000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000Ca+2     -1.000H+       +1.000HGlu-    +1.000H2O      = Ca(OH)(HGlu)
+      log_k       -10.40            #02TIT/WIE
+      -analytic 	-10.40000E+0   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000Ca+2     -1.000H+       +1.000H2O      = Ca(OH)+
+      log_k       -12.78            #87GAR/PAR
+      delta_h     +77.207   #kJ/mol 
+#     Enthalpy of formation: -751.623  kJ/mol  
+      -analytic 	74.60858E-2    00.00000E+0    -40.32802E+2   00.00000E+0    00.00000E+0    
+
++1.000Ca+2     +1.000Ox-2     = Ca(Ox)
+      log_k       +3.19             #05HUM/AND
+      delta_h     +6.811    #kJ/mol 
+#     Enthalpy of formation: -1366.849 kJ/mol  
+      -analytic 	43.83236E-1    00.00000E+0    -35.57633E+1   00.00000E+0    00.00000E+0    
+
++1.000Ca+2     +2.000Ox-2     = Ca(Ox)2-2
+      log_k       +4.02             #05HUM/AND
+      -analytic 	40.20000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000Ca+2     +1.000Phthalat-2 = Ca(Phthalat)
+      log_k       +2.49             #85DAN/DER
+      -analytic 	24.90000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000Ca+2     -2.000H+       +1.000H2(PO4)- = Ca(PO4)-
+      log_k       -13.10            #68CHU/MAR
+      delta_h     +31.170   #kJ/mol 68CHU/MAR
+#     Enthalpy of formation: -1814.430 kJ/mol  
+      -analytic 	-76.39250E-1   00.00000E+0    -16.28122E+2   00.00000E+0    00.00000E+0    
+
++1.000Ca+2     +1.000Pyrophos-4 = Ca(Pyrophos)-2
+      log_k       +7.50             #88CHA/NEW
+      -analytic 	75.00000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000Ca+2     +1.000S2O3-2   = Ca(S2O3)
+      log_k       +1.35             
+      delta_h     +3.786    #kJ/mol 
+#     Enthalpy of formation: -1191.500 kJ/mol  03-91 MINTEQL-PSI
+      -analytic 	20.13279E-1    00.00000E+0    -19.77566E+1   00.00000E+0    00.00000E+0    
+
++1.000Ca+2     +1.000SeO4-2   = Ca(SeO4)
+      log_k       +2.00             #05OLI/NOL
+      delta_h     +1.475    #kJ/mol 
+#     Enthalpy of formation: -1145.025 kJ/mol  
+      -analytic 	22.58409E-1    00.00000E+0    -77.04462E+0   00.00000E+0    00.00000E+0    
+
++1.000Ca+2     +1.000Sm+3     -3.000H+       +3.000H2O      = Ca(Sm(OH)3)+2
+      log_k       -26.30            #07RAB/ALT
+      -analytic 	-26.30000E+0   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000Ca+2     +1.000SO4-2    = Ca(SO4)
+      log_k       +2.31             #53BEL/GEO
+      delta_h     +4.292    #kJ/mol 
+#     Enthalpy of formation: -1448.047 kJ/mol  
+      -analytic 	30.61926E-1    00.00000E+0    -22.41868E+1   00.00000E+0    00.00000E+0    
+
++1.000Ca+2     +1.000Succinat-2 = Ca(Succinat)
+      log_k       +2.34             #13GRI/CAM
+      -analytic 	23.40000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++2.000Ca+2     -4.000H+       +1.000Am+3     +4.000H2O      = Ca2(Am(OH)4)+3
+      log_k       -37.20            #07RAB/ALT
+      -analytic 	-37.20000E+0   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++2.000Ca+2     -4.000H+       +1.000Cm+3     +4.000H2O      = Ca2(Cm(OH)4)+3
+      log_k       -37.20            #07RAB/ALT
+      -analytic 	-37.20000E+0   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++2.000Ca+2     +1.000Eu+3     -4.000H+       +4.000H2O      = Ca2(Eu(OH)4)+3
+      log_k       -37.20            #07RAB/ALT
+      -analytic 	-37.20000E+0   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++2.000Ca+2     -4.000H+       +1.000Ho+3     +4.000H2O      = Ca2(Ho(OH)4)+3
+      log_k       -37.20            #07RAB/ALT
+      -analytic 	-37.20000E+0   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++2.000Ca+2     +1.000Sm+3     -4.000H+       +4.000H2O      = Ca2(Sm(OH)4)+3
+      log_k       -37.20            #07RAB/ALT
+      -analytic 	-37.20000E+0   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++2.000Ca+2     +1.000UO2+2    +3.000CO3-2    = Ca2UO2(CO3)3
+      log_k       +30.80            #20GRE/GAO
+      delta_h     -47.000   #kJ/mol 20GRE/GAO
+#     Enthalpy of formation: -4177.690 kJ/mol  
+      -analytic 	22.56595E+0    00.00000E+0    24.54981E+2    00.00000E+0    00.00000E+0    
+
++3.000Ca+2     -6.000H+       +1.000Am+3     +6.000H2O      = Ca3(Am(OH)6)+3
+      log_k       -60.70            #07RAB/ALT
+      -analytic 	-60.70000E+0   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++3.000Ca+2     -6.000H+       +1.000Cm+3     +6.000H2O      = Ca3(Cm(OH)6)+3
+      log_k       -60.70            #07RAB/ALT
+      -analytic 	-60.70000E+0   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++3.000Ca+2     +1.000Eu+3     -6.000H+       +6.000H2O      = Ca3(Eu(OH)6)+3
+      log_k       -60.70            #07RAB/ALT
+      -analytic 	-60.70000E+0   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++3.000Ca+2     -6.000H+       +1.000Ho+3     +6.000H2O      = Ca3(Ho(OH)6)+3
+      log_k       -60.70            #07RAB/ALT
+      -analytic 	-60.70000E+0   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++3.000Ca+2     +1.000NpO2+    -5.000H+       +5.000H2O      = Ca3(NpO2(OH)5)+2
+      log_k       -54.80            #20GRE/GAO
+      -analytic 	-54.80000E+0   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++3.000Ca+2     +1.000Sm+3     -6.000H+       +6.000H2O      = Ca3(Sm(OH)6)+3
+      log_k       -60.70            #07RAB/ALT
+      -analytic 	-60.70000E+0   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++4.000Ca+2     +1.000Pu+4     -8.000H+       +8.000H2O      = Ca4Pu(OH)8+4
+      log_k       -56.97            #20GRE/GAO
+      -analytic 	-56.97000E+0   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++4.000Ca+2     +1.000Th+4     -8.000H+       +8.000H2O      = Ca4Th(OH)8+4
+      log_k       -63.10            #08ALT/NEC
+      -analytic 	-63.10000E+0   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000Ca+2     +1.000B(OH)4-  = CaB(OH)4+
+      log_k       +1.80             #97CRO
+      -analytic 	18.00000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000Ca+2     +1.000CO3-2    = CaCO3
+      log_k       +3.22             #96BOU1
+      delta_h     +14.830   #kJ/mol 
+#     Enthalpy of formation: -1203.400 kJ/mol  96BOU1
+      -analytic 	58.18104E-1    00.00000E+0    -77.46248E+1   00.00000E+0    00.00000E+0    
+
++1.000Ca+2     +1.000CrO4-2   = CaCrO4
+      log_k       +2.77             #00PER/PAL
+      -analytic 	27.70000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000Ca+2     +1.000F-       = CaF+
+      log_k       +0.94             #96BOU
+      delta_h     +17.238   #kJ/mol 96BOU
+#     Enthalpy of formation: -861.112  kJ/mol  
+      -analytic 	39.59968E-1    00.00000E+0    -90.04034E+1   00.00000E+0    00.00000E+0    
+
++1.000Ca+2     +1.000I-       = CaI+
+      log_k       +0.14             #92JOH/OEL
+      -analytic 	14.00000E-2    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000Ca+2     +2.000I-       = CaI2
+      log_k       -0.02             #92JOH/OEL
+      -analytic 	-20.00000E-3   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000Ca+2     +1.000Pu+4     -4.000H+       +1.000HIsa-    +4.000H2O      = CaPu(OH)4(HIsa)+
+      log_k       -1.66             #18TAS/GAO1
+      -analytic 	-16.60000E-1   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000Ca+2     +1.000Pu+4     -5.000H+       +1.000HIsa-    +5.000H2O      = CaPu(OH)5(HIsa)
+      log_k       -12.70            #18TAS/GAO1
+      -analytic 	-12.70000E+0   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000Ca+2     +1.000UO2+2    +3.000CO3-2    = CaUO2(CO3)3-2
+      log_k       +27.00            #20GRE/GAO
+      delta_h     -47.000   #kJ/mol 20GRE/GAO
+#     Enthalpy of formation: -3634.690 kJ/mol  
+      -analytic 	18.76595E+0    00.00000E+0    24.54981E+2    00.00000E+0    00.00000E+0    
+
++1.000Cd+2     +1.000CO3-2    = Cd(CO3)
+      log_k       +4.70             #91RAI/FEL1
+      delta_h     +4.299    #kJ/mol 
+#     Enthalpy of formation: -746.851  kJ/mol  
+      -analytic 	54.53152E-1    00.00000E+0    -22.45524E+1   00.00000E+0    00.00000E+0    
+
++1.000Cd+2     +2.000CO3-2    = Cd(CO3)2-2
+      log_k       +6.50             #91RAI/FEL1
+      -analytic 	65.00000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000Cd+2     +1.000H2(PO4)- = Cd(H2PO4)+
+      log_k       +1.80             #01AYA/MAD
+      -analytic 	18.00000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000Cd+2     +1.000H+       +1.000CO3-2    = Cd(HCO3)+
+      log_k       +11.83            #93STI/PAR
+      -analytic 	11.83000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000Cd+2     +2.000HS-      = Cd(HS)2
+      log_k       +14.43            #99WAN/TES
+      -analytic 	14.43000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000Cd+2     +1.000NH3      = Cd(NH3)+2
+      log_k       +2.52             
+      -analytic 	25.20000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000Cd+2     +2.000NH3      = Cd(NH3)2+2
+      log_k       +4.87             
+      delta_h     -27.965   #kJ/mol 
+#     Enthalpy of formation: -266.225  kJ/mol  
+      -analytic 	-29.25770E-3   00.00000E+0    14.60714E+2    00.00000E+0    00.00000E+0    
+
++1.000Cd+2     +3.000NH3      = Cd(NH3)3+2
+      log_k       +5.93             #ANDRA report (C RP 0ENQ 02-001, Interpolated
+      -analytic 	59.30000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000Cd+2     +4.000NH3      = Cd(NH3)4+2
+      log_k       +7.30             
+      delta_h     -49.714   #kJ/mol 
+#     Enthalpy of formation: -450.314  kJ/mol  
+      -analytic 	-14.09519E-1   00.00000E+0    25.96743E+2    00.00000E+0    00.00000E+0    
+
++1.000Cd+2     +1.000NO3-     = Cd(NO3)+
+      log_k       +0.46             #74FED/ROB in 82HÖG
+      delta_h     -21.757   #kJ/mol 74NAU/RYZ in 91BAL/NOR
+#     Enthalpy of formation: -304.527  kJ/mol  
+      -analytic 	-33.51663E-1   00.00000E+0    11.36447E+2    00.00000E+0    00.00000E+0    
+
++1.000Cd+2     +2.000NO3-     = Cd(NO3)2
+      log_k       +0.17             #97CRO
+      -analytic 	17.00000E-2    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000Cd+2     -1.000H+       +1.000H2O      = Cd(OH)+
+      log_k       -10.08            #81BAE/MES
+      delta_h     +54.810   #kJ/mol 81BAE/MES
+#     Enthalpy of formation: -306.940  kJ/mol  
+      -analytic 	-47.77002E-2   00.00000E+0    -28.62926E+2   00.00000E+0    00.00000E+0    
+
++1.000Cd+2     -2.000H+       +2.000H2O      = Cd(OH)2
+      log_k       -20.90            #91RAI/FEL1
+      delta_h     +114.900  #kJ/mol 
+#     Enthalpy of formation: -532.680  kJ/mol  
+      -analytic 	-77.03841E-2   00.00000E+0    -60.01645E+2   00.00000E+0    00.00000E+0    
+
++1.000Cd+2     -3.000H+       +3.000H2O      = Cd(OH)3-
+      log_k       -33.30            #81BAE/MES
+      delta_h     +156.416  #kJ/mol 
+#     Enthalpy of formation: -776.994  kJ/mol  
+      -analytic 	-58.97093E-1   00.00000E+0    -81.70177E+2   00.00000E+0    00.00000E+0    
+
++1.000Cd+2     -4.000H+       +4.000H2O      = Cd(OH)4-2
+      log_k       -47.48            #91RAI/FEL1
+      delta_h     +229.570  #kJ/mol 
+#     Enthalpy of formation: -989.669  kJ/mol  
+      -analytic 	-72.61062E-1   00.00000E+0    -11.99128E+3   00.00000E+0    00.00000E+0    
+
++1.000Cd+2     +1.000Pyrophos-4 = Cd(Pyrophos)-2
+      log_k       +8.70             #92CLE/DER
+      -analytic 	87.00000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000Cd+2     +1.000S2O3-2   = Cd(S2O3)
+      log_k       +2.46             
+      delta_h     +5.405    #kJ/mol 
+#     Enthalpy of formation: -722.801  kJ/mol  74NAU/RYZ
+      -analytic 	34.06915E-1    00.00000E+0    -28.23228E+1   00.00000E+0    00.00000E+0    
+
++1.000Cd+2     +1.000SeO4-2   = Cd(SeO4)
+      log_k       +2.27             #05OLI/NOL
+      delta_h     +8.300    #kJ/mol 05OLI/NOL
+#     Enthalpy of formation: -671.120  kJ/mol  
+      -analytic 	37.24098E-1    00.00000E+0    -43.35392E+1   00.00000E+0    00.00000E+0    
+
++1.000Cd+2     +1.000SO4-2    = Cd(SO4)
+      log_k       +2.37             #97MAR/SMI
+      delta_h     +8.700    #kJ/mol 97MAR/SMI
+#     Enthalpy of formation: -976.560  kJ/mol  
+      -analytic 	38.94175E-1    00.00000E+0    -45.44326E+1   00.00000E+0    00.00000E+0    
+
++1.000Cd+2     +2.000SO4-2    = Cd(SO4)2-2
+      log_k       +3.44             #76SMI/MAR
+      -analytic 	34.40000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++4.000Cd+2     -4.000H+       +4.000H2O      = Cd4(OH)4+4
+      log_k       -32.07            
+      delta_h     +172.135  #kJ/mol 
+#     Enthalpy of formation: -1274.865 kJ/mol  99YUN/GLU
+      -analytic 	-19.13243E-1   00.00000E+0    -89.91237E+2   00.00000E+0    00.00000E+0    
+
++1.000Cd+2     +1.000Br-      = CdBr+
+      log_k       +2.16             
+      delta_h     -7.959    #kJ/mol 
+#     Enthalpy of formation: -205.289  kJ/mol  
+      -analytic 	76.56431E-2    00.00000E+0    41.57275E+1    00.00000E+0    00.00000E+0    
+
++1.000Cd+2     +2.000Br-      = CdBr2
+      log_k       +2.92             
+      delta_h     -15.743   #kJ/mol 
+#     Enthalpy of formation: -334.482  kJ/mol  
+      -analytic 	16.19448E-2    00.00000E+0    82.23142E+1    00.00000E+0    00.00000E+0    
+
++1.000Cd+2     +3.000Br-      = CdBr3-
+      log_k       +3.19             
+      delta_h     -28.846   #kJ/mol 
+#     Enthalpy of formation: -468.995  kJ/mol  
+      -analytic 	-18.63602E-1   00.00000E+0    15.06732E+2    00.00000E+0    00.00000E+0    
+
++1.000Cd+2     +1.000Cl-      = CdCl+
+      log_k       +1.97             #76BAE/MES
+      delta_h     -5.520    #kJ/mol 
+#     Enthalpy of formation: -248.520  kJ/mol  
+      -analytic 	10.02938E-1    00.00000E+0    28.83297E+1    00.00000E+0    00.00000E+0    
+
++1.000Cd+2     +2.000Cl-      = CdCl2
+      log_k       +2.59             #76BAE/MES
+      delta_h     -14.068   #kJ/mol 
+#     Enthalpy of formation: -424.148  kJ/mol  
+      -analytic 	12.53922E-2    00.00000E+0    73.48228E+1    00.00000E+0    00.00000E+0    
+
++1.000Cd+2     +3.000Cl-      = CdCl3-
+      log_k       +2.40             #76BAE/MES
+      delta_h     -25.804   #kJ/mol 
+#     Enthalpy of formation: -602.963  kJ/mol  
+      -analytic 	-21.20667E-1   00.00000E+0    13.47837E+2    00.00000E+0    00.00000E+0    
+
++1.000Cd+2     +4.000Cl-      = CdCl4-2
+      log_k       +1.47             #76BAE/MES
+      delta_h     -44.765   #kJ/mol 
+#     Enthalpy of formation: -789.004  kJ/mol  
+      -analytic 	-63.72491E-1   00.00000E+0    23.38239E+2    00.00000E+0    00.00000E+0    
+
++1.000Cd+2     -1.000H+       +1.000H2(PO4)- = CdHPO4
+      log_k       -2.38             #01AYA/MAD
+      -analytic 	-23.80000E-1   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000Cd+2     +1.000HS-      = CdHS+
+      log_k       +7.38             #99WAN/TES
+      -analytic 	73.80000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000Cd+2     +1.000I-       = CdI+
+      log_k       +2.09             
+      delta_h     -8.739    #kJ/mol 
+#     Enthalpy of formation: -141.439  kJ/mol  
+      -analytic 	55.89929E-2    00.00000E+0    45.64698E+1    00.00000E+0    00.00000E+0    
+
++1.000Cd+2     +2.000I-       = CdI2
+      log_k       +3.53             
+      delta_h     -18.988   #kJ/mol 
+#     Enthalpy of formation: -208.468  kJ/mol  
+      -analytic 	20.34452E-2    00.00000E+0    99.18123E+1    00.00000E+0    00.00000E+0    
+
++1.000Cd+2     +3.000I-       = CdI3-
+      log_k       +4.64             
+      delta_h     -38.648   #kJ/mol 
+#     Enthalpy of formation: -284.907  kJ/mol  
+      -analytic 	-21.30839E-1   00.00000E+0    20.18726E+2    00.00000E+0    00.00000E+0    
+
++1.000Cd+2     +4.000I-       = CdI4-2
+      log_k       +5.48             
+      delta_h     -75.610   #kJ/mol 
+#     Enthalpy of formation: -378.649  kJ/mol  
+      -analytic 	-77.66303E-1   00.00000E+0    39.49385E+2    00.00000E+0    00.00000E+0    
+
+-1.000H+       +1.000CH4      = CH3-
+      log_k       -46.00            #18BLA/BUR
+      -analytic 	-46.00000E+0   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
+-1.000H+       +1.000CH4      +1.000Hg+2     = CH3Hg+
+      log_k       +3.00             #18BLA/BUR
+      -analytic 	30.00000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
+-1.000H+       +1.000Cl-      +1.000CH4      +1.000Hg+2     = CH3HgCl
+      log_k       +8.45             #18BLA/BUR
+      -analytic 	84.50000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
+-1.000H+       +1.000CO3-2    +1.000CH4      +1.000Hg+2     = CH3HgCO3-
+      log_k       +9.10             #18BLA/BUR
+      -analytic 	91.00000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000CO3-2    +1.000CH4      +1.000Hg+2     = CH3HgHCO3
+      log_k       +15.93            #18BLA/BUR
+      -analytic 	15.93000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
+-2.000H+       +1.000CH4      +1.000H2O      +1.000Hg+2     = CH3HgOH
+      log_k       -1.53             #18BLA/BUR
+      -analytic 	-15.30000E-1   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
+-2.000H+       +1.000HS-      +1.000CH4      +1.000Hg+2     = CH3HgS-
+      log_k       +7.00             #18BLA/BUR
+      -analytic 	70.00000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
+-1.000H+       +1.000HS-      +1.000CH4      +1.000Hg+2     = CH3HgSH
+      log_k       +17.50            #18BLA/BUR
+      -analytic 	17.50000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
+-1.000H+       +1.000SO4-2    +1.000CH4      +1.000Hg+2     = CH3HgSO4-
+      log_k       +5.64             #18BLA/BUR
+      -analytic 	56.40000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
+-2.000e-       +2.000Cl-      = Cl2
+      log_k       -47.21            
+      delta_h     +310.760  #kJ/mol 
+#     Enthalpy of formation: -23.400   kJ/mol  82WAG/EVA
+      -analytic 	72.32815E-1    00.00000E+0    -16.23213E+3   00.00000E+0    00.00000E+0    
+
+-8.000H+       -8.000e-       +1.000Cl-      +4.000H2O      = ClO4-
+      log_k       -187.79           
+      delta_h     +1182.300 #kJ/mol 
+#     Enthalpy of formation: -128.100  kJ/mol  89COX/WAG
+      -analytic 	19.34007E+0    00.00000E+0    -61.75583E+3   00.00000E+0    00.00000E+0    
+
++1.000Cm+3     +1.000Acetate- = Cm(Acetate)+2
+      log_k       +3.01             #11RIC/GRI
+      -analytic 	30.10000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000Cm+3     +2.000Acetate- = Cm(Acetate)2+
+      log_k       +4.96             #12GRI/GAR2
+      -analytic 	49.60000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000Cm+3     +3.000Acetate- = Cm(Acetate)3
+      log_k       +6.30             #69MOS
+      -analytic 	63.00000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000Cit-3    +1.000Cm+3     = Cm(Cit)
+      log_k       +8.55             #Analogy with Am
+      -analytic 	85.50000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++2.000Cit-3    +1.000Cm+3     = Cm(Cit)2-3
+      log_k       +13.90            #Analogy with Am
+      -analytic 	13.90000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000CO3-2    +1.000Cm+3     = Cm(CO3)+
+      log_k       +7.90             #06DUR/CER
+      delta_h     +16.981   #kJ/mol 
+#     Enthalpy of formation: -1273.250 kJ/mol  
+      -analytic 	10.87494E+0    00.00000E+0    -88.69794E+1   00.00000E+0    00.00000E+0    
+
++2.000CO3-2    +1.000Cm+3     = Cm(CO3)2-
+      log_k       +12.60            #06DUR/CER
+      -analytic 	12.60000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++3.000CO3-2    +1.000Cm+3     = Cm(CO3)3-3
+      log_k       +14.60            #06DUR/CER
+      -analytic 	14.60000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000Edta-4   +1.000Cm+3     = Cm(Edta)-
+      log_k       +19.67            #Analogy with Am(Edta)-
+      -analytic 	19.67000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000H2(PO4)- +1.000Cm+3     = Cm(H2PO4)+2
+      log_k       +2.46             #20GRE/GAO
+      -analytic 	24.60000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000H+       +1.000Cit-3    +1.000Cm+3     = Cm(HCit)+
+      log_k       +12.86            #Analogy with Am
+      -analytic 	12.86000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++2.000H+       +2.000Cit-3    +1.000Cm+3     = Cm(HCit)2-
+      log_k       +23.52            #Analogy with Am
+      -analytic 	23.52000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000H+       +1.000Edta-4   +1.000Cm+3     = Cm(HEdta)
+      log_k       +21.84            #Analogy with Am(HEdta)
+      -analytic 	21.84000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
+-1.000H+       +1.000H2(PO4)- +1.000Cm+3     = Cm(HPO4)+
+      log_k       -1.69             #Estimated by correlation with An(III) in function of ionic radii
+      -analytic 	-16.90000E-1   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
+-2.000H+       +2.000H2(PO4)- +1.000Cm+3     = Cm(HPO4)2-
+      log_k       -5.19             #Estimated by correlation with An(III) in function of ionic radii
+      -analytic 	-51.90000E-1   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000NO3-     +1.000Cm+3     = Cm(NO3)+2
+      log_k       +1.28             #20GRE/GAO
+      delta_h     +1.800    #kJ/mol 20GRE/GAO
+#     Enthalpy of formation: -820.050  kJ/mol  
+      -analytic 	15.95346E-1    00.00000E+0    -94.02055E+0   00.00000E+0    00.00000E+0    
+
++2.000NO3-     +1.000Cm+3     = Cm(NO3)2+
+      log_k       +0.88             #20GRE/GAO
+      delta_h     +10.800   #kJ/mol 20GRE/GAO
+#     Enthalpy of formation: -1017.900 kJ/mol  
+      -analytic 	27.72079E-1    00.00000E+0    -56.41233E+1   00.00000E+0    00.00000E+0    
+
++1.000Nta-3    +1.000Cm+3     = Cm(Nta)
+      log_k       +13.00            #Analogy with Am(Nta)(aq)
+      -analytic 	13.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
+-1.000H+       +1.000Cm+3     +1.000H2O      = Cm(OH)+2
+      log_k       -7.20             #03GUI/FAN
+      delta_h     +38.510   #kJ/mol 
+#     Enthalpy of formation: -862.320  kJ/mol  
+      -analytic 	-45.33376E-2   00.00000E+0    -20.11517E+2   00.00000E+0    00.00000E+0    
+
+-2.000H+       +1.000HGlu-    +1.000Cm+3     +2.000H2O      = Cm(OH)2(HGlu)
+      log_k       -10.97            #Analogy with Pu(OH)2(HIsa)(aq)
+      -analytic 	-10.97000E+0   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
+-2.000H+       +1.000HIsa-    +1.000Cm+3     +2.000H2O      = Cm(OH)2(HIsa)
+      log_k       -10.97            #Analogy with Pu(OH)2(HIsa)(aq)
+      -analytic 	-10.97000E+0   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
+-2.000H+       +1.000Cm+3     +2.000H2O      = Cm(OH)2+
+      log_k       -15.10            #03GUI/FAN
+      delta_h     +91.646   #kJ/mol 
+#     Enthalpy of formation: -1095.013 kJ/mol  
+      -analytic 	95.56900E-2    00.00000E+0    -47.87004E+2   00.00000E+0    00.00000E+0    
+
+-3.000H+       +1.000Cm+3     +3.000H2O      = Cm(OH)3
+      log_k       -26.20            #03GUI/FAN
+      delta_h     +153.826  #kJ/mol 
+#     Enthalpy of formation: -1318.663 kJ/mol  
+      -analytic 	74.91584E-2    00.00000E+0    -80.34892E+2   00.00000E+0    00.00000E+0    
+
++1.000Ox-2     +1.000Cm+3     = Cm(Ox)+
+      log_k       +6.48             #95AKR/BOU
+      -analytic 	64.80000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++2.000Ox-2     +1.000Cm+3     = Cm(Ox)2-
+      log_k       +10.40            #95AKR/BOU
+      -analytic 	10.40000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++3.000Ox-2     +1.000Cm+3     = Cm(Ox)3-3
+      log_k       +12.84            #95AKR/BOU
+      -analytic 	12.84000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000Cm+3     +1.000Phthalat-2 = Cm(Phthalat)+
+      log_k       +4.93             #11GRI/COL2 from 95PAN/KLE
+      -analytic 	49.30000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
+-2.000H+       +1.000H2(PO4)- +1.000Cm+3     = Cm(PO4)
+      log_k       -7.65             #Estimated by correlation with An(III) in function of ionic radii.
+      -analytic 	-76.50000E-1   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
+-4.000H+       +2.000H2(PO4)- +1.000Cm+3     = Cm(PO4)2-3
+      log_k       -19.20            #Estimated by correlation with An(III) in function of ionic radii
+      -analytic 	-19.20000E+0   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000SO4-2    +1.000Cm+3     = Cm(SO4)+
+      log_k       +3.50             #20GRE/GAO
+      delta_h     +40.000   #kJ/mol 20GRE/GAO
+#     Enthalpy of formation: -1484.340 kJ/mol  
+      -analytic 	10.50770E+0    00.00000E+0    -20.89346E+2   00.00000E+0    00.00000E+0    
+
++2.000SO4-2    +1.000Cm+3     = Cm(SO4)2-
+      log_k       +5.00             #20GRE/GAO
+      delta_h     +70.000   #kJ/mol 20GRE/GAO
+#     Enthalpy of formation: -2363.680 kJ/mol  
+      -analytic 	17.26347E+0    00.00000E+0    -36.56355E+2   00.00000E+0    00.00000E+0    
+
++1.000Cl-      +1.000Cm+3     = CmCl+2
+      log_k       +0.24             #20GRE/GAO
+      delta_h     +44.483   #kJ/mol 
+#     Enthalpy of formation: -737.597  kJ/mol  
+      -analytic 	80.33087E-1    00.00000E+0    -23.23509E+2   00.00000E+0    00.00000E+0    
+
++2.000Cl-      +1.000Cm+3     = CmCl2+
+      log_k       -0.81             #20GRE/GAO
+      delta_h     +54.900   #kJ/mol 20GRE/GAO
+#     Enthalpy of formation: -894.260  kJ/mol  
+      -analytic 	88.08067E-1    00.00000E+0    -28.67627E+2   00.00000E+0    00.00000E+0    
+
++1.000F-       +1.000Cm+3     = CmF+2
+      log_k       +3.40             #20GRE/GAO
+      delta_h     +12.100   #kJ/mol 20GRE/GAO
+#     Enthalpy of formation: -938.250  kJ/mol  
+      -analytic 	55.19829E-1    00.00000E+0    -63.20270E+1   00.00000E+0    00.00000E+0    
+
++2.000F-       +1.000Cm+3     = CmF2+
+      log_k       +5.80             #20GRE/GAO
+      delta_h     +45.100   #kJ/mol 20GRE/GAO
+#     Enthalpy of formation: -1240.600 kJ/mol  
+      -analytic 	13.70118E+0    00.00000E+0    -23.55737E+2   00.00000E+0    00.00000E+0    
+
++3.000F-       +1.000Cm+3     = CmF3
+      log_k       +11.18            #69AZI/LYL
+      delta_h     +15.371   #kJ/mol 
+#     Enthalpy of formation: -1605.678 kJ/mol  
+      -analytic 	13.87288E+0    00.00000E+0    -80.28832E+1   00.00000E+0    00.00000E+0    
+
++1.000H+       +1.000CO3-2    +1.000Cm+3     = CmHCO3+2
+      log_k       +13.43            #03GUI/FAN, same as Am
+      -analytic 	13.43000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
+-1.000H+       +1.000H4(SiO4) +1.000Cm+3     = CmSiO(OH)3+2
+      log_k       -2.31             #Original data 07THA/SIN, 05PAN/KIM and 97STE/FAN
+      delta_h     +47.963   #kJ/mol 20GRE/GAO
+#     Enthalpy of formation: -2028.231 kJ/mol  
+      -analytic 	60.92757E-1    00.00000E+0    -25.05282E+2   00.00000E+0    00.00000E+0    
+
++4.000H+       +2.000e-       +1.000CO3-2    -2.000H2O      = CO
+      log_k       +11.60            
+      delta_h     -17.390   #kJ/mol 
+#     Enthalpy of formation: -120.960  kJ/mol  82WAG/EVA
+      -analytic 	85.53403E-1    00.00000E+0    90.83430E+1    00.00000E+0    00.00000E+0    
+
++1.000Co+2     +2.000HS-      = Co(HS)2
+      log_k       +8.77             #66KHO; Uncertainty to include available data.
+      -analytic 	87.70000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000Co+2     -1.000H+       +1.000H2O      = Co(OH)+
+      log_k       -9.23             #98PLY/ZHA1
+      delta_h     +45.962   #kJ/mol 
+#     Enthalpy of formation: -297.468  kJ/mol  
+      -analytic 	-11.77803E-1   00.00000E+0    -24.00762E+2   00.00000E+0    00.00000E+0    
+
++1.000Co+2     -2.000H+       +2.000H2O      = Co(OH)2
+      log_k       -18.60            #98PLY/ZHA1
+      delta_h     +105.707  #kJ/mol 
+#     Enthalpy of formation: -523.552  kJ/mol  
+      -analytic 	-80.92855E-3   00.00000E+0    -55.21461E+2   00.00000E+0    00.00000E+0    
+
++1.000Co+2     -3.000H+       +3.000H2O      = Co(OH)3-
+      log_k       -31.70            #98PLY/ZHA1
+      delta_h     +160.297  #kJ/mol 
+#     Enthalpy of formation: -754.792  kJ/mol  
+      -analytic 	-36.17171E-1   00.00000E+0    -83.72895E+2   00.00000E+0    00.00000E+0    
+
++1.000Co+2     -4.000H+       +4.000H2O      = Co(OH)4-2
+      log_k       -46.42            #98PLY/ZHA1
+      delta_h     +214.483  #kJ/mol 
+#     Enthalpy of formation: -986.435  kJ/mol  
+      -analytic 	-88.44191E-1   00.00000E+0    -11.20323E+3   00.00000E+0    00.00000E+0    
+
++1.000Co+2     +1.000SeO4-2   = Co(SeO4)
+      log_k       +2.70             #05OLI/NOL
+      delta_h     -3.617    #kJ/mol 
+#     Enthalpy of formation: -664.716  kJ/mol  
+      -analytic 	20.66329E-1    00.00000E+0    18.89291E+1    00.00000E+0    00.00000E+0    
+
++2.000H+       +1.000CO3-2    -1.000H2O      = CO2
+      log_k       +16.68            
+      delta_h     -23.860   #kJ/mol 
+#     Enthalpy of formation: -413.260  kJ/mol  89COX/WAG
+      -analytic 	12.49991E+0    00.00000E+0    12.46295E+2    00.00000E+0    00.00000E+0    
+
++2.000Co+2     -1.000H+       +1.000H2O      = Co2(OH)+3
+      log_k       -9.83             #98PLY/ZHA1
+      delta_h     +30.030   #kJ/mol 
+#     Enthalpy of formation: -371.000  kJ/mol  98PLY/ZHA1
+      -analytic 	-45.68970E-1   00.00000E+0    -15.68576E+2   00.00000E+0    00.00000E+0    
+
++4.000Co+2     -4.000H+       +4.000H2O      = Co4(OH)4+4
+      log_k       -29.88            #98PLY/ZHA1
+      delta_h     +149.720  #kJ/mol 
+#     Enthalpy of formation: -1224.000 kJ/mol  98PLY/ZHA1
+      -analytic 	-36.50182E-1   00.00000E+0    -78.20420E+2   00.00000E+0    00.00000E+0    
+
++1.000Co+2     +1.000Cl-      = CoCl+
+      log_k       +0.57             #81TUR/WHI; Uncertainty to include available data.
+      delta_h     -2.180    #kJ/mol 
+#     Enthalpy of formation: -226.859  kJ/mol  
+      -analytic 	18.80804E-2    00.00000E+0    11.38693E+1    00.00000E+0    00.00000E+0    
+
++1.000Co+2     +2.000Cl-      = CoCl2
+      log_k       +0.02             #06BLA/IGN; Uncertainty from 89PAN/SUS
+      delta_h     +4.074    #kJ/mol 06BLA/IGN
+#     Enthalpy of formation: -387.686  kJ/mol  
+      -analytic 	73.37342E-2    00.00000E+0    -21.27998E+1   00.00000E+0    00.00000E+0    
+
++1.000Co+2     +3.000Cl-      = CoCl3-
+      log_k       -1.71             #06BLA/IGN; Uncertainty 89PAN/SUS
+      delta_h     +6.688    #kJ/mol 06BLA/IGN
+#     Enthalpy of formation: -552.152  kJ/mol  
+      -analytic 	-53.83127E-2   00.00000E+0    -34.93386E+1   00.00000E+0    00.00000E+0    
+
++1.000Co+2     +4.000Cl-      = CoCl4-2
+      log_k       -2.09             #06BLA/IGN
+      delta_h     +22.570   #kJ/mol 06BLA/IGN
+#     Enthalpy of formation: -703.350  kJ/mol  
+      -analytic 	18.64094E-1    00.00000E+0    -11.78913E+2   00.00000E+0    00.00000E+0    
+
++1.000Co+2     +1.000CO3-2    = CoCO3
+      log_k       +4.23             #97MAR/SMI; Uncertainty to include available data.
+      -analytic 	42.30000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000Co+2     +1.000F-       = CoF+
+      log_k       +1.50             #97MAR/SMI
+      delta_h     -0.631    #kJ/mol 
+#     Enthalpy of formation: -393.580  kJ/mol  
+      -analytic 	13.89454E-1    00.00000E+0    32.95943E+0    00.00000E+0    00.00000E+0    
+
++1.000Co+2     +1.000H+       +1.000CO3-2    = CoHCO3+
+      log_k       +12.22            #97MAR/SMI; Uncertainty to include available data.
+      -analytic 	12.22000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000Co+2     -1.000H+       +1.000H2(PO4)- = CoHPO4
+      log_k       -4.15             #97MAR/SMI; Uncertainty to include available data and is preliminary.
+      -analytic 	-41.50000E-1   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000Co+2     +1.000HS-      = CoHS+
+      log_k       +5.67             #66KHO; Uncertainty to include available data.
+      -analytic 	56.70000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000Co+2     +1.000S2O3-2   = CoS2O3
+      log_k       +2.05             #51DEN/MON
+      -analytic 	20.50000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000Co+2     +1.000SO4-2    = CoSO4
+      log_k       +2.30             #97MAR/SMI; Uncertainty to include available data.
+      delta_h     +2.092    #kJ/mol 74NAU/RYZ
+#     Enthalpy of formation: -964.848  kJ/mol  
+      -analytic 	26.66503E-1    00.00000E+0    -10.92728E+1   00.00000E+0    00.00000E+0    
+
++1.000H2(PO4)- +1.000Cr+3     = Cr(H2PO4)+2
+      log_k       +2.56             #66LAH/ADI
+      -analytic 	25.60000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
+-1.000H+       +1.000H2(PO4)- +1.000Cr+3     = Cr(HPO4)+
+      log_k       +2.25             #76ALE/MAS
+      -analytic 	22.50000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
+-1.000H+       +2.000CO3-2    +1.000Cr+3     +1.000H2O      = Cr(OH)(CO3)2-2
+      log_k       +9.73             #07RAI/MOO
+      -analytic 	97.30000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
+-1.000H+       +1.000Cr+2     +1.000H2O      = Cr(OH)+
+      log_k       -5.30             #83MIC/DEB, 04CHI
+      delta_h     +30.327   #kJ/mol 
+#     Enthalpy of formation: -413.117  kJ/mol  
+      -analytic 	13.06233E-3    00.00000E+0    -15.84090E+2   00.00000E+0    00.00000E+0    
+
+-1.000H+       +1.000Cr+3     +1.000H2O      = Cr(OH)+2
+      log_k       -3.42             #04RAI/MOO
+      delta_h     +37.222   #kJ/mol 
+#     Enthalpy of formation: -489.108  kJ/mol  
+      -analytic 	31.01014E-1    00.00000E+0    -19.44240E+2   00.00000E+0    00.00000E+0    
+
+-2.000H+       +1.000Cr+3     +2.000H2O      = Cr(OH)2+
+      log_k       -8.90             #11GRI/COL4
+      delta_h     +93.198   #kJ/mol 
+#     Enthalpy of formation: -718.961  kJ/mol  
+      -analytic 	74.27589E-1    00.00000E+0    -48.68071E+2   00.00000E+0    00.00000E+0    
+
+-3.000H+       +1.000Cr+3     +3.000H2O      = Cr(OH)3
+      log_k       -14.34            #04RAI/MOO
+      delta_h     +143.704  #kJ/mol 
+#     Enthalpy of formation: -954.285  kJ/mol  
+      -analytic 	10.83586E+0    00.00000E+0    -75.06183E+2   00.00000E+0    00.00000E+0    
+
+-3.000H+       +1.000H2(PO4)- +1.000Cr+3     +3.000H2O      = Cr(OH)3(H2PO4)-
+      log_k       -11.56            #04RAI/MOO
+      -analytic 	-11.56000E+0   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
+-3.000H+       +2.000H2(PO4)- +1.000Cr+3     +3.000H2O      = Cr(OH)3(H2PO4)2-2
+      log_k       -10.86            #04RAI/MOO
+      -analytic 	-10.86000E+0   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
+-4.000H+       +1.000H2(PO4)- +1.000Cr+3     +3.000H2O      = Cr(OH)3(HPO4)-2
+      log_k       -19.58            #04RAI/MOO
+      -analytic 	-19.58000E+0   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
+-5.000H+       +1.000H2(PO4)- +1.000Cr+3     +3.000H2O      = Cr(OH)3(PO4)-3
+      log_k       -30.24            #98ZIE/JON
+      -analytic 	-30.24000E+0   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
+-4.000H+       +1.000Cr+3     +4.000H2O      = Cr(OH)4-
+      log_k       -25.86            #04RAI/MOO
+      delta_h     +193.614  #kJ/mol 
+#     Enthalpy of formation: -1190.205 kJ/mol  
+      -analytic 	80.59717E-1    00.00000E+0    -10.11316E+3   00.00000E+0    00.00000E+0    
+
+-4.000H+       +1.000CO3-2    +1.000Cr+3     +4.000H2O      = Cr(OH)4(CO3)-3
+      log_k       -25.69            #07RAI/MOO
+      -analytic 	-25.69000E+0   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
+-5.000H+       +2.000H2(PO4)- +1.000Cr+3     +4.000H2O      = Cr(OH)4(HPO4)(H2PO4)-4
+      log_k       -28.76            #98ZIE/JON
+      delta_h     +14.000   #kJ/mol 98ZIE/JON
+#     Enthalpy of formation: -3975.020 kJ/mol  
+      -analytic 	-26.30731E+0   00.00000E+0    -73.12709E+1   00.00000E+0    00.00000E+0    
+
+-1.000H+       +2.000Cl-      +1.000Cr+3     +1.000H2O      = Cr(OH)Cl2
+      log_k       -5.73             
+      delta_h     +32.720   #kJ/mol 
+#     Enthalpy of formation: -827.770  kJ/mol  76DEL/HEP
+      -analytic 	22.97936E-4    00.00000E+0    -17.09085E+2   00.00000E+0    00.00000E+0    
+
+-1.000H+       +1.000CO3-2    +1.000Cr+3     +1.000H2O      = Cr(OH)CO3
+      log_k       +4.00             #07RAI/MOO
+      -analytic 	40.00000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
+-2.000H+       +2.000Cr+3     +2.000H2O      = Cr2(OH)2+4
+      log_k       -4.00             #11GRI/COL4
+      -analytic 	-40.00000E-1   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++2.000H+       +2.000CrO4-2   -1.000H2O      = Cr2O7-2
+      log_k       +14.75            #87PAL/WES, 04CHI
+      delta_h     -3.752    #kJ/mol 
+#     Enthalpy of formation: -1475.923 kJ/mol  
+      -analytic 	14.09268E+0    00.00000E+0    19.59806E+1    00.00000E+0    00.00000E+0    
+
+-4.000H+       +3.000Cr+3     +4.000H2O      = Cr3(OH)4+5
+      log_k       -7.60             #11GRI/COL4
+      -analytic 	-76.00000E-1   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000Br-      +1.000Cr+3     = CrBr+2
+      log_k       -0.62             
+      delta_h     +22.588   #kJ/mol 
+#     Enthalpy of formation: -339.322  kJ/mol  76DEL/HEP
+      -analytic 	33.37248E-1    00.00000E+0    -11.79853E+2   00.00000E+0    00.00000E+0    
+
++1.000Cl-      +1.000Cr+2     = CrCl+
+      log_k       +5.60             #91ALL/BRO
+      delta_h     -20.200   #kJ/mol 91ALL/BRO
+#     Enthalpy of formation: -344.894  kJ/mol  
+      -analytic 	20.61112E-1    00.00000E+0    10.55119E+2    00.00000E+0    00.00000E+0    
+
++1.000Cl-      +1.000Cr+3     = CrCl+2
+      log_k       +0.62             #64SIL/MAR
+      delta_h     +20.920   #kJ/mol 64SIL/MAR
+#     Enthalpy of formation: -386.660  kJ/mol  
+      -analytic 	42.85027E-1    00.00000E+0    -10.92728E+2   00.00000E+0    00.00000E+0    
+
++2.000Cl-      +1.000Cr+3     = CrCl2+
+      log_k       -0.71             #64SIL/MAR
+      delta_h     +20.920   #kJ/mol 64SIL/MAR
+#     Enthalpy of formation: -553.740  kJ/mol  
+      -analytic 	29.55027E-1    00.00000E+0    -10.92728E+2   00.00000E+0    00.00000E+0    
+
++1.000F-       +1.000Cr+3     = CrF+2
+      log_k       +5.21             #81TUR/WHI
+      delta_h     -2.510    #kJ/mol 53HEP/JOL
+#     Enthalpy of formation: -578.360  kJ/mol  
+      -analytic 	47.70267E-1    00.00000E+0    13.11064E+1    00.00000E+0    00.00000E+0    
+
++2.000F-       +1.000Cr+3     = CrF2+
+      log_k       +9.31             #81TUR/WHI
+      delta_h     -0.418    #kJ/mol 53HEP/JOL
+#     Enthalpy of formation: -911.618  kJ/mol  
+      -analytic 	92.36770E-1    00.00000E+0    21.83366E+0    00.00000E+0    00.00000E+0    
+
++3.000F-       +1.000Cr+3     = CrF3
+      log_k       +11.91            #81TUR/WHI
+      -analytic 	11.91000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++2.000H+       +1.000Cl-      +1.000CrO4-2   -1.000H2O      = CrO3Cl-
+      log_k       +8.08             
+      delta_h     +5.450    #kJ/mol 
+#     Enthalpy of formation: -754.800  kJ/mol  76DEL/HEP
+      -analytic 	90.34799E-1    00.00000E+0    -28.46733E+1   00.00000E+0    00.00000E+0    
+
++1.000SO4-2    +1.000Cr+3     = CrSO4+
+      log_k       +4.61             #81TUR/WHI
+      -analytic 	46.10000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000Cs+      +1.000Cit-3    = Cs(Cit)-2
+      log_k       +0.98             #95AKR/BOU
+      -analytic 	98.00000E-2    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000Cs+      +1.000Edta-4   = Cs(Edta)-3
+      log_k       +1.30             #95AKR/BOU
+      -analytic 	13.00000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000Cs+      +1.000Nta-3    = Cs(Nta)-2
+      log_k       +0.85             #95AKR/BOU
+      -analytic 	85.00000E-2    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000Cs+      -1.000H+       +1.000H2O      = Cs(OH)
+      log_k       -15.64            
+      delta_h     +65.736   #kJ/mol 
+#     Enthalpy of formation: -478.094  kJ/mol  97SHO/SAS2
+      -analytic 	-41.23547E-1   00.00000E+0    -34.33630E+2   00.00000E+0    00.00000E+0    
+
++1.000Cs+      +1.000Br-      = CsBr
+      log_k       +0.10             
+      delta_h     +5.912    #kJ/mol 
+#     Enthalpy of formation: -373.497  kJ/mol  
+      -analytic 	11.35738E-1    00.00000E+0    -30.88053E+1   00.00000E+0    00.00000E+0    
+
++1.000Cs+      +1.000Cl-      = CsCl
+      log_k       -0.09             
+      delta_h     +7.514    #kJ/mol 
+#     Enthalpy of formation: -417.566  kJ/mol  
+      -analytic 	12.26396E-1    00.00000E+0    -39.24836E+1   00.00000E+0    00.00000E+0    
+
++1.000Cs+      +1.000F-       = CsF
+      log_k       -0.38             
+      delta_h     +2.436    #kJ/mol 
+#     Enthalpy of formation: -590.913  kJ/mol  
+      -analytic 	46.76888E-3    00.00000E+0    -12.72411E+1   00.00000E+0    00.00000E+0    
+
++1.000Cs+      +1.000I-       = CsI
+      log_k       +1.05             
+      delta_h     -0.071    #kJ/mol 
+#     Enthalpy of formation: -314.850  kJ/mol  
+      -analytic 	10.37561E-1    00.00000E+0    37.08588E-1    00.00000E+0    00.00000E+0    
+
++1.000Cu+2     +1.000B(OH)4-  = Cu(B(OH)4)+
+      log_k       +7.13             #80BAS
+      -analytic 	71.30000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000Cu+2     +2.000B(OH)4-  = Cu(B(OH)4)2
+      log_k       +12.45            #80BAS
+      -analytic 	12.45000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000Cu+2     +3.000B(OH)4-  = Cu(B(OH)4)3-
+      log_k       +15.17            #80BAS
+      -analytic 	15.17000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000Cu+2     +2.000CO3-2    = Cu(CO3)2-2
+      log_k       +10.30            #07POW/BRO
+      delta_h     +36.616   #kJ/mol 
+#     Enthalpy of formation: -1248.945 kJ/mol  
+      -analytic 	16.71485E+0    00.00000E+0    -19.12587E+2   00.00000E+0    00.00000E+0    
+
++1.000Cu+      +2.000HS-      = Cu(HS)2-
+      log_k       +17.18            #99MON/SEW
+      delta_h     -78.863   #kJ/mol 
+#     Enthalpy of formation: -40.875   kJ/mol  
+      -analytic 	33.63795E-1    00.00000E+0    41.19301E+2    00.00000E+0    00.00000E+0    
+
++1.000Cu+2     -1.000H+       +1.000H2O      = Cu(OH)+
+      log_k       -7.97             #97PLY/WAN
+      delta_h     +36.000   #kJ/mol 76ARE/CAL in 97PLY/WAN
+#     Enthalpy of formation: -184.930  kJ/mol  
+      -analytic 	-16.63071E-1   00.00000E+0    -18.80411E+2   00.00000E+0    00.00000E+0    
+
++1.000Cu+2     -2.000H+       +2.000H2O      = Cu(OH)2
+      log_k       -16.23            #97PLY/WAN
+      delta_h     +92.820   #kJ/mol 76ARE/CAL in 97PLY/WAN
+#     Enthalpy of formation: -413.940  kJ/mol  
+      -analytic 	31.36597E-3    00.00000E+0    -48.48326E+2   00.00000E+0    00.00000E+0    
+
++1.000Cu+      -2.000H+       +2.000H2O      = Cu(OH)2-
+      log_k       -18.20            #11PAL
+      delta_h     +57.672   #kJ/mol 
+#     Enthalpy of formation: -443.399  kJ/mol  
+      -analytic 	-80.96299E-1   00.00000E+0    -30.12418E+2   00.00000E+0    00.00000E+0    
+
++1.000Cu+2     -3.000H+       +3.000H2O      = Cu(OH)3-
+      log_k       -26.63            #36DOW/JOH in 97PLY/WAN
+      delta_h     +114.482  #kJ/mol 
+#     Enthalpy of formation: -678.107  kJ/mol  
+      -analytic 	-65.73615E-1   00.00000E+0    -59.79811E+2   00.00000E+0    00.00000E+0    
+
++1.000Cu+2     -4.000H+       +4.000H2O      = Cu(OH)4-2
+      log_k       -39.73            #36DOW/JOH, 67AKH in 97PLY/WAN
+      -analytic 	-39.73000E+0   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000Cu+2     +1.000SeO4-2   = Cu(SeO4)
+      log_k       +2.20             #Upper value suggested in 05OLI/NOL
+      -analytic 	22.00000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++2.000Cu+2     -1.000H+       +1.000H2O      = Cu2(OH)+3
+      log_k       -6.71             #97PLY/WAN
+      delta_h     +46.100   #kJ/mol 97ROB/STE
+#     Enthalpy of formation: -109.930  kJ/mol  
+      -analytic 	13.66373E-1    00.00000E+0    -24.07971E+2   00.00000E+0    00.00000E+0    
+
++2.000Cu+2     -2.000H+       +2.000H2O      = Cu2(OH)2+2
+      log_k       -10.55            #97PLY/WAN
+      delta_h     +75.400   #kJ/mol 97PLY/WAN
+#     Enthalpy of formation: -366.460  kJ/mol  
+      -analytic 	26.59513E-1    00.00000E+0    -39.38416E+2   00.00000E+0    00.00000E+0    
+
++2.000Cu+      +4.000Cl-      = Cu2Cl4-2
+      log_k       +10.55            #80FRIN in 00PUI/TAX
+      delta_h     -54.860   #kJ/mol 00PUI/TAX
+#     Enthalpy of formation: -582.002  kJ/mol  
+      -analytic 	93.89406E-2    00.00000E+0    28.65537E+2    00.00000E+0    00.00000E+0    
+
++2.000Cu+      -1.000H+       +3.000HS-      = Cu2S(HS)2-2
+      log_k       +29.87            #99MON/SEW
+      delta_h     -314.862  #kJ/mol 
+#     Enthalpy of formation: -222.586  kJ/mol  
+      -analytic 	-25.29145E+0   00.00000E+0    16.44639E+3    00.00000E+0    00.00000E+0    
+
++3.000Cu+2     -4.000H+       +4.000H2O      = Cu3(OH)4+2
+      log_k       -20.94            #76ARE/CAL in 97PLY/WAN
+      delta_h     +110.000  #kJ/mol 76ARE/CAL in 97PLY/WAN
+#     Enthalpy of formation: -838.620  kJ/mol  
+      -analytic 	-16.68827E-1   00.00000E+0    -57.45700E+2   00.00000E+0    00.00000E+0    
+
++3.000Cu+      +6.000Cl-      = Cu3Cl6-3
+      log_k       +15.99            #80FRI in 00PUI/TAX
+      delta_h     +124.510  #kJ/mol 00PUI/TAX
+#     Enthalpy of formation: -666.203  kJ/mol  
+      -analytic 	37.80322E+0    00.00000E+0    -65.03610E+2   00.00000E+0    00.00000E+0    
+
++1.000Cu+      +1.000Cl-      = CuCl
+      log_k       +3.30             #98XIA/GAM
+      delta_h     +3.763    #kJ/mol 
+#     Enthalpy of formation: -92.728   kJ/mol  
+      -analytic 	39.59249E-1    00.00000E+0    -19.65552E+1   00.00000E+0    00.00000E+0    
+
++1.000Cu+2     +1.000Cl-      = CuCl+
+      log_k       +0.64             #97WAN/ZHA
+      delta_h     +8.700    #kJ/mol 97WAN/ZHA
+#     Enthalpy of formation: -93.480   kJ/mol  
+      -analytic 	21.64175E-1    00.00000E+0    -45.44326E+1   00.00000E+0    00.00000E+0    
+
++1.000Cu+2     +2.000Cl-      = CuCl2
+      log_k       +0.60             #97WAN/ZHA
+      delta_h     +23.000   #kJ/mol 97WAN/ZHA
+#     Enthalpy of formation: -246.260  kJ/mol  
+      -analytic 	46.29427E-1    00.00000E+0    -12.01374E+2   00.00000E+0    00.00000E+0    
+
++1.000Cu+      +2.000Cl-      = CuCl2-
+      log_k       +5.68             #97WAN/ZHA
+      delta_h     -14.250   #kJ/mol 84FRI in 97WAN/ZHA
+#     Enthalpy of formation: -277.821  kJ/mol  
+      -analytic 	31.83507E-1    00.00000E+0    74.43293E+1    00.00000E+0    00.00000E+0    
+
++1.000Cu+2     +3.000Cl-      = CuCl3-
+      log_k       -1.28             #97WAN/ZHA
+      delta_h     +22.200   #kJ/mol 97WAN/ZHA
+#     Enthalpy of formation: -414.140  kJ/mol  
+      -analytic 	26.09273E-1    00.00000E+0    -11.59587E+2   00.00000E+0    00.00000E+0    
+
++1.000Cu+      +3.000Cl-      = CuCl3-2
+      log_k       +5.03             #97WAN/ZHA
+      delta_h     -27.330   #kJ/mol 97WAN/ZHA
+#     Enthalpy of formation: -457.981  kJ/mol  
+      -analytic 	24.19895E-2    00.00000E+0    14.27545E+2    00.00000E+0    00.00000E+0    
+
++1.000Cu+2     +4.000Cl-      = CuCl4-2
+      log_k       -3.98             #97WAN/ZHA
+      delta_h     +28.000   #kJ/mol 97WAN/ZHA
+#     Enthalpy of formation: -575.420  kJ/mol  
+      -analytic 	92.53894E-2    00.00000E+0    -14.62542E+2   00.00000E+0    00.00000E+0    
+
++1.000Cu+2     +1.000CO3-2    = CuCO3
+      log_k       +6.75             #07POW/BRO
+      delta_h     +10.400   #kJ/mol 89SOL/BYR
+#     Enthalpy of formation: -599.930  kJ/mol  
+      -analytic 	85.72002E-1    00.00000E+0    -54.32298E+1   00.00000E+0    00.00000E+0    
+
++1.000Cu+2     +1.000H+       +1.000CO3-2    = CuHCO3+
+      log_k       +12.17            #07POW/BRO
+      delta_h     -5.841    #kJ/mol 
+#     Enthalpy of formation: -616.172  kJ/mol  
+      -analytic 	11.14670E+0    00.00000E+0    30.50967E+1    00.00000E+0    00.00000E+0    
+
++1.000Cu+      +1.000HS-      = CuHS
+      log_k       +13.00            #99MON/SEW
+      delta_h     -44.866   #kJ/mol 
+#     Enthalpy of formation: +9.422    kJ/mol  
+      -analytic 	51.39814E-1    00.00000E+0    23.43514E+2    00.00000E+0    00.00000E+0    
+
++1.000Cu+      -1.000H+       +1.000H2O      = CuOH
+      log_k       -7.68             #11PAL
+      -analytic 	-76.80000E-1   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000Cu+      +1.000S2O3-2   = CuS2O3-
+      log_k       +10.13            
+      delta_h     -51.130   #kJ/mol 
+#     Enthalpy of formation: -632.828  kJ/mol  
+      -analytic 	11.72409E-1    00.00000E+0    26.70706E+2    00.00000E+0    00.00000E+0    
+
++1.000Cu+2     +1.000SO4-2    = CuSO4
+      log_k       +2.31             
+      delta_h     +5.102    #kJ/mol 
+#     Enthalpy of formation: -839.338  kJ/mol  
+      -analytic 	32.03832E-1    00.00000E+0    -26.64960E+1   00.00000E+0    00.00000E+0    
+
++1.000Eu+3     +1.000Acetate- = Eu(Acetate)+2
+      log_k       +2.90             #12GRI/GAR2
+      -analytic 	29.00000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000Eu+3     +2.000Acetate- = Eu(Acetate)2+
+      log_k       +4.80             #12GRI/GAR2
+      -analytic 	48.00000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000Eu+3     +3.000Acetate- = Eu(Acetate)3
+      log_k       +5.60             #12GRI/GAR2
+      -analytic 	56.00000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000Eu+3     +1.000Cit-3    = Eu(Cit)
+      log_k       +8.55             #Analogy with Am
+      -analytic 	85.50000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000Eu+3     +2.000Cit-3    = Eu(Cit)2-3
+      log_k       +13.90            #Analogy with Am
+      -analytic 	13.90000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000Eu+3     +1.000CO3-2    = Eu(CO3)+
+      log_k       +7.90             #95SPA/BRU
+      delta_h     +26.150   #kJ/mol 
+#     Enthalpy of formation: -1254.406 kJ/mol  
+      -analytic 	12.48128E+0    00.00000E+0    -13.65910E+2   00.00000E+0    00.00000E+0    
+
++1.000Eu+3     +2.000CO3-2    = Eu(CO3)2-
+      log_k       +12.90            #95SPA/BRU
+      -analytic 	12.90000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000Eu+3     +3.000CO3-2    = Eu(CO3)3-3
+      log_k       +14.80            #05VER/VIT2
+      -analytic 	14.80000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000Eu+3     +1.000Edta-4   = Eu(Edta)-
+      log_k       +19.67            #Analoly with Am(Edta)-
+      -analytic 	19.67000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000Eu+3     +1.000H2(PO4)- = Eu(H2PO4)+2
+      log_k       +2.40             #95SPA/BRU
+      -analytic 	24.00000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000Eu+3     +1.000H+       +1.000Cit-3    = Eu(HCit)+
+      log_k       +12.86            #Analogy with Am
+      -analytic 	12.86000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000Eu+3     +2.000H+       +2.000Cit-3    = Eu(HCit)2-
+      log_k       +23.52            #Analogy with Am
+      -analytic 	23.52000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000Eu+3     +1.000H+       +1.000CO3-2    = Eu(HCO3)+2
+      log_k       +12.43            #95SPA/BRU
+      -analytic 	12.43000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000Eu+3     +1.000H+       +1.000Edta-4   = Eu(HEdta)
+      log_k       +21.84            #Analogy with Am(HEdta)
+      -analytic 	21.84000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000Eu+3     -1.000H+       +1.000H2(PO4)- = Eu(HPO4)+
+      log_k       -1.51             #95SPA/BRU
+      -analytic 	-15.10000E-1   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000Eu+3     -2.000H+       +2.000H2(PO4)- = Eu(HPO4)2-
+      log_k       -4.82             #95SPA/BRU
+      -analytic 	-48.20000E-1   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000Eu+3     +1.000Malonate-2 = Eu(Malonate)+
+      log_k       +5.43             #13GRI/CAM
+      -analytic 	54.30000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000Eu+3     +2.000Malonate-2 = Eu(Malonate)2-
+      log_k       +7.78             #13GRI/CAM
+      -analytic 	77.80000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000Eu+3     +1.000NO3-     = Eu(NO3)+2
+      log_k       +1.21             #09RAO/TIA1 (Calculated usig SIT)
+      -analytic 	12.10000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000Eu+3     +1.000Nta-3    = Eu(Nta)
+      log_k       +13.00            #Analogy with Am(Nta)(aq)
+      -analytic 	13.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000Eu+3     -1.000H+       +1.000H2O      = Eu(OH)+2
+      log_k       -7.80             #95SPA/BRU
+      delta_h     +51.104   #kJ/mol 
+#     Enthalpy of formation: -840.051  kJ/mol  
+      -analytic 	11.53036E-1    00.00000E+0    -26.69348E+2   00.00000E+0    00.00000E+0    
+
++1.000Eu+3     -2.000H+       +1.000HGlu-    +2.000H2O      = Eu(OH)2(HGlu)
+      log_k       -10.97            #Analogy with Pu(OH)2(HIsa)(aq)
+      -analytic 	-10.97000E+0   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000Eu+3     -2.000H+       +1.000HIsa-    +2.000H2O      = Eu(OH)2(HIsa)
+      log_k       -10.97            #Analogy with Pu(OH)2(HIsa)(aq)
+      -analytic 	-10.97000E+0   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000Eu+3     -2.000H+       +2.000H2O      = Eu(OH)2+
+      log_k       -15.70            #07NEC/ALT2
+      delta_h     +104.240  #kJ/mol 
+#     Enthalpy of formation: -1072.744 kJ/mol  
+      -analytic 	25.62064E-1    00.00000E+0    -54.44834E+2   00.00000E+0    00.00000E+0    
+
++1.000Eu+3     -3.000H+       +3.000H2O      = Eu(OH)3
+      log_k       -26.20            #07NEC/ALT2
+      delta_h     +162.995  #kJ/mol 
+#     Enthalpy of formation: -1299.819 kJ/mol  
+      -analytic 	23.55498E-1    00.00000E+0    -85.13822E+2   00.00000E+0    00.00000E+0    
+
++1.000Eu+3     -4.000H+       +4.000H2O      = Eu(OH)4-
+      log_k       -40.70            #07NEC/ALT2
+      delta_h     +235.317  #kJ/mol 
+#     Enthalpy of formation: -1513.326 kJ/mol  
+      -analytic 	52.57687E-2    00.00000E+0    -12.29146E+3   00.00000E+0    00.00000E+0    
+
++1.000Eu+3     +1.000Ox-2     = Eu(Ox)+
+      log_k       +6.55             #Richard et al. 2011. Extrapolation to I=0 from various data, specially using the constant reported in 01SCH/BYR
+      -analytic 	65.50000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000Eu+3     +2.000Ox-2     = Eu(Ox)2-
+      log_k       +10.93            # Extrapolation to I=0 from various data, specially using the constant reported in 01SCH/BYR
+      -analytic 	10.93000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000Eu+3     +3.000Ox-2     = Eu(Ox)3-3
+      log_k       +12.48            #Richard et al. 2011. Extrapolation to I=0 from various data, specially using the constant reported in 01SCH/BYR
+      -analytic 	12.48000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000Eu+3     +1.000Phthalat-2 = Eu(Phthalat)+
+      log_k       +4.96             #11GRI/COL2
+      -analytic 	49.60000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000Eu+3     +2.000Phthalat-2 = Eu(Phthalat)2-
+      log_k       +7.34             #11GRI/COL2
+      -analytic 	73.40000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000Eu+3     -2.000H+       +1.000H2(PO4)- = Eu(PO4)
+      log_k       -7.36             #95SPA/BRU
+      -analytic 	-73.60000E-1   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000Eu+3     -4.000H+       +2.000H2(PO4)- = Eu(PO4)2-3
+      log_k       -18.46            #95SPA/BRU
+      -analytic 	-18.46000E+0   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000Eu+3     +1.000SO4-2    = Eu(SO4)+
+      log_k       +3.50             #95SPA/BRU
+      delta_h     +15.577   #kJ/mol 
+#     Enthalpy of formation: -1499.088 kJ/mol  
+      -analytic 	62.28973E-1    00.00000E+0    -81.36434E+1   00.00000E+0    00.00000E+0    
+
++1.000Eu+3     +2.000SO4-2    = Eu(SO4)2-
+      log_k       +5.20             #95SPA/BRU
+      delta_h     +23.017   #kJ/mol 
+#     Enthalpy of formation: -2400.987 kJ/mol  
+      -analytic 	92.32405E-1    00.00000E+0    -12.02262E+2   00.00000E+0    00.00000E+0    
+
++1.000Eu+3     +1.000Succinat-2 = Eu(Succinat)+
+      log_k       +4.36             #13GRI/CAM
+      -analytic 	43.60000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000Eu+3     +2.000Succinat-2 = Eu(Succinat)2-
+      log_k       +6.50             #13GRI/CAM
+      -analytic 	65.00000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000Eu+3     +1.000Br-      = EuBr+2
+      log_k       +0.25             #95SPA/BRU
+      delta_h     +1.397    #kJ/mol 
+#     Enthalpy of formation: -725.337  kJ/mol  
+      -analytic 	49.47439E-2    00.00000E+0    -72.97039E+0   00.00000E+0    00.00000E+0    
+
++1.000Eu+3     +2.000Br-      = EuBr2+
+      log_k       -0.09             #95SPA/BRU
+      delta_h     +7.625    #kJ/mol 
+#     Enthalpy of formation: -840.520  kJ/mol  
+      -analytic 	12.45843E-1    00.00000E+0    -39.82815E+1   00.00000E+0    00.00000E+0    
+
++1.000Eu+3     +1.000Cl-      = EuCl+2
+      log_k       +0.76             #Original data 01LUO/BYR and 04LUO/BYR
+      delta_h     +19.940   #kJ/mol 00YEH
+#     Enthalpy of formation: -752.465  kJ/mol  
+      -analytic 	42.53338E-1    00.00000E+0    -10.41539E+2   00.00000E+0    00.00000E+0    
+
++1.000Eu+3     +2.000Cl-      = EuCl2+
+      log_k       -0.05             #95SPA/BRU
+      delta_h     +22.870   #kJ/mol 
+#     Enthalpy of formation: -916.614  kJ/mol  
+      -analytic 	39.56652E-1    00.00000E+0    -11.94583E+2   00.00000E+0    00.00000E+0    
+
++1.000Eu+3     +1.000F-       = EuF+2
+      log_k       +4.33             #07LUO/BYR
+      delta_h     +8.190    #kJ/mol 04LUO/MIL
+#     Enthalpy of formation: -932.485  kJ/mol  
+      -analytic 	57.64826E-1    00.00000E+0    -42.77935E+1   00.00000E+0    00.00000E+0    
+
++1.000Eu+3     +2.000F-       = EuF2+
+      log_k       +6.55             #Original data from 99SCH/BYR and 04LUO/BYR
+      delta_h     +18.580   #kJ/mol 04LUO/MIL
+#     Enthalpy of formation: -1257.445 kJ/mol  
+      -analytic 	98.05076E-1    00.00000E+0    -97.05010E+1   00.00000E+0    00.00000E+0    
+
++1.000Eu+3     +3.000F-       = EuF3
+      log_k       +10.60            #95SPA/BRU
+      delta_h     +27.850   #kJ/mol 
+#     Enthalpy of formation: -1583.524 kJ/mol  
+      -analytic 	15.47911E+0    00.00000E+0    -14.54707E+2   00.00000E+0    00.00000E+0    
+
++1.000Eu+3     -1.000H+       +1.000H4(SiO4) = EuSiO(OH)3+2
+      log_k       -2.62             #Original data 07THA/SIN and 96JEN/CHO1
+      -analytic 	-26.20000E-1   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000Fe+3     +1.000B(OH)4-  = Fe(B(OH)4)+2
+      log_k       +8.58             #80BAS
+      -analytic 	85.80000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000Fe+3     +2.000B(OH)4-  = Fe(B(OH)4)2+
+      log_k       +15.54            #80BAS
+      -analytic 	15.54000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000Fe+3     +1.000Cit-3    = Fe(Cit)
+      log_k       +12.65            #95AKR/BOU
+      -analytic 	12.65000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000Fe+2     +1.000Cit-3    = Fe(Cit)-
+      log_k       +6.10             #95AKR/BOU
+      -analytic 	61.00000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000Fe+3     -1.000H+       +1.000Cit-3    +1.000H2O      = Fe(Cit)(OH)-
+      log_k       +10.33            #95AKR/BOU
+      -analytic 	10.33000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000Fe+3     +2.000Cit-3    = Fe(Cit)2-3
+      log_k       +18.15            #95AKR/BOU
+      -analytic 	18.15000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000Fe+2     +2.000CO3-2    = Fe(CO3)2-2
+      log_k       +7.04             #13LEM/BER
+      delta_h     +58.257   #kJ/mol 
+#     Enthalpy of formation: -1382.499 kJ/mol  
+      -analytic 	17.24619E+0    00.00000E+0    -30.42975E+2   00.00000E+0    00.00000E+0    
+
++1.000Fe+3     +3.000CO3-2    = Fe(CO3)3-3
+      log_k       +24.00            #05GRI in 13LEM/BER
+      -analytic 	24.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000Fe+3     +1.000Edta-4   = Fe(Edta)-
+      log_k       +27.70            #95AKR/BOU
+      -analytic 	27.70000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000Fe+2     +1.000Edta-4   = Fe(Edta)-2
+      log_k       +16.02            #95AKR/BOU
+      -analytic 	16.02000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000Fe+2     +2.000H+       +1.000Cit-3    = Fe(H2Cit)+
+      log_k       +13.64            #91DUF/JOH
+      -analytic 	13.64000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000Fe+3     +2.000H+       +1.000Cit-3    = Fe(H2Cit)+2
+      log_k       +14.13            #82NAM/PAL
+      -analytic 	14.13000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000Fe+2     +1.000H2(PO4)- = Fe(H2PO4)+
+      log_k       +2.70             #20LEM/PAL
+      -analytic 	27.00000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000Fe+3     +1.000H2(PO4)- = Fe(H2PO4)+2
+      log_k       +5.43             #Recalculated from 72NRIa in 20LEM/PAL
+      -analytic 	54.30000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000Fe+3     -1.000H+       +1.000H4(SiO4) = Fe(H3SiO4)+2
+      log_k       +0.36             #88CHA/NEW
+      -analytic 	36.00000E-2    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000Fe+2     +1.000H+       +1.000Cit-3    = Fe(HCit)
+      log_k       +10.02            #95AKR/BOU
+      -analytic 	10.02000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000Fe+3     +1.000H+       +2.000Cit-3    = Fe(HCit)(Cit)-2
+      log_k       +19.30            #95AKR/BOU
+      -analytic 	19.30000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000Fe+3     +1.000H+       +1.000Cit-3    = Fe(HCit)+
+      log_k       +13.56            #95AKR/BOU
+      -analytic 	13.56000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000Fe+3     +2.000H+       +2.000Cit-3    = Fe(HCit)2-
+      log_k       +24.92            #95AKR/BOU
+      -analytic 	24.92000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000Fe+3     +1.000H+       +1.000Edta-4   = Fe(HEdta)
+      log_k       +29.20            #95AKR/BOU
+      -analytic 	29.20000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000Fe+2     +1.000H+       +1.000Edta-4   = Fe(HEdta)-
+      log_k       +18.30            #95AKR/BOU
+      -analytic 	18.30000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000Fe+2     +1.000H+       +1.000Nta-3    = Fe(HNta)
+      log_k       +12.30            #95AKR/BOU
+      -analytic 	12.30000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000Fe+3     +1.000H+       +1.000Ox-2     = Fe(HOx)+2
+      log_k       +9.30             #95AKR/BOU
+      -analytic 	93.00000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000Fe+2     -1.000H+       +1.000H2(PO4)- = Fe(HPO4)
+      log_k       -3.61             #USGS original
+      -analytic 	-36.10000E-1   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000Fe+2     +1.000HS-      = Fe(HS)+
+      log_k       +4.34             #04CHI
+      -analytic 	43.40000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000Fe+2     +2.000HS-      = Fe(HS)2
+      log_k       +6.45             #04CHI
+      -analytic 	64.50000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000Fe+3     +1.000H+       +1.000SeO3-2   = Fe(HSeO3)+2
+      log_k       +12.35            #01SEB/POT2
+      -analytic 	12.35000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000Fe+2     +1.000NH3      = Fe(NH3)+2
+      log_k       +1.30             #82SCH
+      -analytic 	13.00000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000Fe+2     +2.000NH3      = Fe(NH3)2+2
+      log_k       +2.10             #82SCH
+      -analytic 	21.00000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000Fe+2     +4.000NH3      = Fe(NH3)4+2
+      log_k       +3.60             #82SCH
+      -analytic 	36.00000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000Fe+3     +1.000NO3-     = Fe(NO3)+2
+      log_k       +0.95             #HATCHES 8.0 1996
+      -analytic 	95.00000E-2    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000Fe+3     +1.000Nta-3    = Fe(Nta)
+      log_k       +18.60            #95AKR/BOU
+      -analytic 	18.60000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000Fe+2     +1.000Nta-3    = Fe(Nta)-
+      log_k       +10.60            #95AKR/BOU
+      -analytic 	10.60000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000Fe+3     +2.000Nta-3    = Fe(Nta)2-3
+      log_k       +27.00            #95AKR/BOU
+      -analytic 	27.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000Fe+2     +2.000Nta-3    = Fe(Nta)2-4
+      log_k       +13.50            #95AKR/BOU
+      -analytic 	13.50000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000Fe+2     -1.000H+       +1.000Cit-3    +1.000H2O      = Fe(OH)(Cit)-2
+      log_k       -0.86             #91DUF/JOH
+      -analytic 	-86.00000E-2   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000Fe+3     -1.000H+       +1.000Edta-4   +1.000H2O      = Fe(OH)(Edta)-2
+      log_k       +20.84            #95AKR/BOU
+      -analytic 	20.84000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000Fe+2     -1.000H+       +1.000Edta-4   +1.000H2O      = Fe(OH)(Edta)-3
+      log_k       +6.40             #95AKR/BOU
+      -analytic 	64.00000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000Fe+3     -1.000H+       +1.000Nta-3    +1.000H2O      = Fe(OH)(Nta)-
+      log_k       +14.60            #95AKR/BOU
+      -analytic 	14.60000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000Fe+2     -1.000H+       +1.000Nta-3    +1.000H2O      = Fe(OH)(Nta)-2
+      log_k       -0.12             #95AKR/BOU
+      -analytic 	-12.00000E-2   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000Fe+2     -1.000H+       +1.000H2O      = Fe(OH)+
+      log_k       -9.25             #21RIB/BEG
+      delta_h     +40.921   #kJ/mol 21RIB/BEG
+#     Enthalpy of formation: -335.204  kJ/mol  
+      -analytic 	-20.80949E-1   00.00000E+0    -21.37453E+2   00.00000E+0    00.00000E+0    
+
++1.000Fe+3     -1.000H+       +1.000H2O      = Fe(OH)+2
+      log_k       -2.15             #13LEM/BER
+      delta_h     +38.800   #kJ/mol 13LEM/BER
+#     Enthalpy of formation: -297.086  kJ/mol  
+      -analytic 	46.47468E-1    00.00000E+0    -20.26665E+2   00.00000E+0    00.00000E+0    
+
++1.000Fe+2     -2.000H+       +2.000H2O      = Fe(OH)2
+      log_k       -20.84            #21RIB/BEG
+      delta_h     +114.131  #kJ/mol 21RIB/BEG
+#     Enthalpy of formation: -547.824  kJ/mol  
+      -analytic 	-84.51071E-2   00.00000E+0    -59.61477E+2   00.00000E+0    00.00000E+0    
+
++1.000Fe+3     -2.000H+       +1.000Cit-3    +2.000H2O      = Fe(OH)2(Cit)-2
+      log_k       +2.90             #95AKR/BOU
+      -analytic 	29.00000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000Fe+3     -2.000H+       +1.000Edta-4   +2.000H2O      = Fe(OH)2(Edta)-3
+      log_k       +10.06            #95AKR/BOU
+      -analytic 	10.06000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000Fe+2     -2.000H+       +1.000Edta-4   +2.000H2O      = Fe(OH)2(Edta)-4
+      log_k       -4.40             #95AKR/BOU
+      -analytic 	-44.00000E-1   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000Fe+3     -2.000H+       +1.000Nta-3    +2.000H2O      = Fe(OH)2(Nta)-2
+      log_k       +6.00             #95AKR/BOU
+      -analytic 	60.00000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000Fe+3     -2.000H+       +2.000H2O      = Fe(OH)2+
+      log_k       -4.80             #13LEM/BER
+      delta_h     +71.546   #kJ/mol 76BAE/MES in 98CHI
+#     Enthalpy of formation: -550.170  kJ/mol  
+      -analytic 	77.34321E-1    00.00000E+0    -37.37108E+2   00.00000E+0    00.00000E+0    
+
++1.000Fe+3     -3.000H+       +3.000H2O      = Fe(OH)3
+      log_k       -12.56            #95BOU in 04CHI
+      delta_h     +103.764  #kJ/mol 95BOU in 04CHI
+#     Enthalpy of formation: -803.782  kJ/mol  
+      -analytic 	56.18672E-1    00.00000E+0    -54.19971E+2   00.00000E+0    00.00000E+0    
+
++1.000Fe+2     -3.000H+       +3.000H2O      = Fe(OH)3-
+      log_k       -33.84            #21RIB/BEG
+      delta_h     +162.231  #kJ/mol 21RIB/BEG
+#     Enthalpy of formation: -785.554  kJ/mol  
+      -analytic 	-54.18349E-1   00.00000E+0    -84.73915E+2   00.00000E+0    00.00000E+0    
+
++1.000Fe+3     -3.000H+       +1.000Edta-4   +3.000H2O      = Fe(OH)3(Edta)-4
+      log_k       -2.24             #51SCH/HEL
+      -analytic 	-22.40000E-1   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000Fe+3     -4.000H+       +4.000H2O      = Fe(OH)4-
+      log_k       -21.60            #76BAE/MES in 04CHI
+      delta_h     +133.471  #kJ/mol 95BOU in 04CHI
+#     Enthalpy of formation: -1059.905 kJ/mol  
+      -analytic 	17.83115E-1    00.00000E+0    -69.71676E+2   00.00000E+0    00.00000E+0    
+
++1.000Fe+2     -4.000H+       +4.000H2O      = Fe(OH)4-2
+      log_k       -46.32            #21RIB/BEG from 56GAY/WOO
+      delta_h     +160.750  #kJ/mol 
+#     Enthalpy of formation: -1072.864 kJ/mol  
+      -analytic 	-18.15781E+0   00.00000E+0    -83.96557E+2   00.00000E+0    00.00000E+0    
+
++1.000Fe+3     -1.000H+       +1.000CO3-2    +1.000H2O      = Fe(OH)CO3
+      log_k       +10.70            #05GRI
+      -analytic 	10.70000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000Fe+2     +1.000Ox-2     = Fe(Ox)
+      log_k       +4.10             #95AKR/BOU
+      -analytic 	41.00000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000Fe+3     +1.000Ox-2     = Fe(Ox)+
+      log_k       +9.53             #95AKR/BOU
+      -analytic 	95.30000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000Fe+3     +2.000Ox-2     = Fe(Ox)2-
+      log_k       +15.75            #95AKR/BOU
+      -analytic 	15.75000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000Fe+2     +2.000Ox-2     = Fe(Ox)2-2
+      log_k       +6.20             #95AKR/BOU
+      -analytic 	62.00000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000Fe+3     +3.000Ox-2     = Fe(Ox)3-3
+      log_k       +20.20            #95AKR/BOU
+      -analytic 	20.20000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000Fe+2     +3.000Ox-2     = Fe(Ox)3-4
+      log_k       +5.22             #95AKR/BOU
+      -analytic 	52.20000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000Fe+3     -2.000H+       +1.000H2(PO4)- = Fe(PO4)
+      log_k       +3.44             #Recalculated from 07IUL/CIA in 20LEM/PAL
+      -analytic 	34.40000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000Fe+3     +1.000SeO3-2   = Fe(SeO3)+
+      log_k       +11.15            #05OLI/NOL
+      -analytic 	11.15000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000Fe+2     +1.000SeO4-2   = Fe(SeO4)
+      log_k       +2.71             #01SEB/POT2
+      delta_h     -12.425   #kJ/mol 
+#     Enthalpy of formation: -706.220  kJ/mol  
+      -analytic 	53.32334E-2    00.00000E+0    64.90029E+1    00.00000E+0    00.00000E+0    
+
++1.000Fe+2     +1.000SO4-2    = Fe(SO4)
+      log_k       +2.44             #13LEM/BER
+      delta_h     +8.400    #kJ/mol 13LEM/BER
+#     Enthalpy of formation: -991.235  kJ/mol  
+      -analytic 	39.11617E-1    00.00000E+0    -43.87626E+1   00.00000E+0    00.00000E+0    
+
++1.000Fe+3     +1.000SO4-2    = Fe(SO4)+
+      log_k       +4.25             #13LEM/BER
+      delta_h     +26.000   #kJ/mol Suggested but not selected 13LEM/BER
+#     Enthalpy of formation: -933.396  kJ/mol  
+      -analytic 	88.05004E-1    00.00000E+0    -13.58075E+2   00.00000E+0    00.00000E+0    
+
++1.000Fe+3     +2.000SO4-2    = Fe(SO4)2-
+      log_k       +6.22             #91PEA/BER in 98CHI
+      -analytic 	62.20000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++2.000Fe+3     -2.000H+       +2.000Cit-3    +2.000H2O      = Fe2(Cit)2(OH)2-2
+      log_k       +17.00            #95AKR/BOU
+      -analytic 	17.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++2.000Fe+3     -2.000H+       +2.000Edta-4   +2.000H2O      = Fe2(OH)2(Edta)2-4
+      log_k       +40.00            #95AKR/BOU
+      -analytic 	40.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++2.000Fe+3     -2.000H+       +2.000H2O      = Fe2(OH)2+4
+      log_k       -2.82             #13LEM/BER
+      delta_h     +44.000   #kJ/mol 13LEM/BER
+#     Enthalpy of formation: -627.772  kJ/mol  
+      -analytic 	48.88469E-1    00.00000E+0    -22.98280E+2   00.00000E+0    00.00000E+0    
+
++3.000Fe+3     -4.000H+       +4.000H2O      = Fe3(OH)4+5
+      log_k       -6.30             #76BAE/MES in 98CHI
+      delta_h     +59.831   #kJ/mol 76BAE/MES
+#     Enthalpy of formation: -1233.657 kJ/mol  
+      -analytic 	41.81941E-1    00.00000E+0    -31.25191E+2   00.00000E+0    00.00000E+0    
+
++1.000Fe+3     +1.000Br-      = FeBr+2
+      log_k       +0.70             #88CHA/NEW
+      -analytic 	70.00000E-2    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000Fe+3     +2.000Br-      = FeBr2+
+      log_k       +0.90             #96FAL/REA
+      -analytic 	90.00000E-2    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000Fe+2     +1.000Cl-      = FeCl+
+      log_k       +1.00             #Suggested in 13LEM/BER
+      delta_h     +21.551   #kJ/mol 13LEM/BER
+#     Enthalpy of formation: -235.824  kJ/mol  
+      -analytic 	47.75573E-1    00.00000E+0    -11.25687E+2   00.00000E+0    00.00000E+0    
+
++1.000Fe+3     +1.000Cl-      = FeCl+2
+      log_k       +1.52             #13LEM/BER
+      delta_h     +22.500   #kJ/mol 13LEM/BER
+#     Enthalpy of formation: -194.636  kJ/mol  
+      -analytic 	54.61831E-1    00.00000E+0    -11.75257E+2   00.00000E+0    00.00000E+0    
+
++1.000Fe+3     +2.000Cl-      = FeCl2+
+      log_k       +2.22             #13LEM/BER
+      -analytic 	22.20000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000Fe+3     +3.000Cl-      = FeCl3
+      log_k       +1.02             #13LEM/BER
+      -analytic 	10.20000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000Fe+3     +4.000Cl-      = FeCl4-
+      log_k       -0.98             #13LEM/BER
+      -analytic 	-98.00000E-2   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000Fe+2     +1.000CO3-2    = FeCO3
+      log_k       +5.27             #13LEM/BER
+      delta_h     -3.367    #kJ/mol 
+#     Enthalpy of formation: -768.892  kJ/mol  
+      -analytic 	46.80127E-1    00.00000E+0    17.58707E+1    00.00000E+0    00.00000E+0    
+
++1.000Fe+3     +1.000CrO4-2   = FeCrO4+
+      log_k       +7.80             #96BAR/PAL
+      delta_h     +19.100   #kJ/mol 96BAR/PAL
+#     Enthalpy of formation: -909.956  kJ/mol  
+      -analytic 	11.14618E+0    00.00000E+0    -99.76625E+1   00.00000E+0    00.00000E+0    
+
++1.000Fe+2     +1.000F-       = FeF+
+      log_k       +1.70             #13LEM/BER
+      -analytic 	17.00000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000Fe+3     +1.000F-       = FeF+2
+      log_k       +6.09             #20LEM/PAL
+      delta_h     +12.800   #kJ/mol 20LEM/PAL
+#     Enthalpy of formation: -372.606  kJ/mol  
+      -analytic 	83.32464E-1    00.00000E+0    -66.85906E+1   00.00000E+0    00.00000E+0    
+
++1.000Fe+3     +2.000F-       = FeF2+
+      log_k       +10.41            #Calculated in 20LEM/PAL
+      delta_h     +22.000   #kJ/mol Calculated in 20LEM/PAL
+#     Enthalpy of formation: -698.756  kJ/mol  
+      -analytic 	14.26423E+0    00.00000E+0    -11.49140E+2   00.00000E+0    00.00000E+0    
+
++1.000Fe+3     +2.000H+       +1.000Pyrophos-4 = FeH2Pyrophos+
+      log_k       +26.00            #88CHA/NEW
+      -analytic 	26.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000Fe+3     +1.000I-       = FeI+2
+      log_k       +2.10             #96BOU2
+      -analytic 	21.00000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000Fe+3     +1.000S2O3-2   = FeS2O3+
+      log_k       +3.90             #82SCH
+      -analytic 	39.00000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000H+       +1.000Adipate-2 = H(Adipate)-
+      log_k       +5.45             #04MAR/SMI
+      -analytic 	54.50000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
+-2.000H+       +1.000H3(AsO3) = H(AsO3)-2
+      log_k       -23.62            #79IVA/VOR
+      -analytic 	-23.62000E+0   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000H+       +1.000AsO4-3   = H(AsO4)-2
+      log_k       +11.60            
+      delta_h     -18.200   #kJ/mol 
+#     Enthalpy of formation: -906.340  kJ/mol  09RAN/FUG
+      -analytic 	84.11497E-1    00.00000E+0    95.06522E+1    00.00000E+0    00.00000E+0    
+
++1.000H+       +1.000Cit-3    = H(Cit)-2
+      log_k       +6.36             #05HUM/AND
+      delta_h     +3.300    #kJ/mol 05HUM/AND
+#     Enthalpy of formation: -1516.620 kJ/mol  
+      -analytic 	69.38135E-1    00.00000E+0    -17.23710E+1   00.00000E+0    00.00000E+0    
+
++1.000H+       +1.000Edta-4   = H(Edta)-3
+      log_k       +11.24            #05HUM/AND
+      delta_h     -19.800   #kJ/mol 05HUM/AND
+#     Enthalpy of formation: -1724.600 kJ/mol  
+      -analytic 	77.71189E-1    00.00000E+0    10.34226E+2    00.00000E+0    00.00000E+0    
+
++1.000H+       +1.000Malonate-2 = H(Malonate)-
+      log_k       +5.71             #13GRI/CAM
+      -analytic 	57.10000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000H+       +1.000Nta-3    = H(Nta)-2
+      log_k       +10.28            #95AKR/BOU
+      -analytic 	10.28000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000H+       +1.000Ox-2     = H(Ox)-
+      log_k       +4.25             #05HUM/AND
+      delta_h     +7.300    #kJ/mol 05HUM/AND
+#     Enthalpy of formation: -823.360  kJ/mol  
+      -analytic 	55.28905E-1    00.00000E+0    -38.13056E+1   00.00000E+0    00.00000E+0    
+
++1.000H+       +1.000Pyrophos-4 = H(Pyrophos)-3
+      log_k       +9.40             #92GRE/FUG
+      -analytic 	94.00000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000H+       +1.000S2O3-2   = H(S2O3)-
+      log_k       +1.72             #04CHI
+      delta_h     +8.253    #kJ/mol 
+#     Enthalpy of formation: -644.033  kJ/mol  
+      -analytic 	31.65864E-1    00.00000E+0    -43.10842E+1   00.00000E+0    00.00000E+0    
+
++1.000H+       +1.000SeO3-2   = H(SeO3)-
+      log_k       +8.36             #05OLI/NOL
+      delta_h     -5.170    #kJ/mol 
+#     Enthalpy of formation: -512.330  kJ/mol  05OLI/NOL
+      -analytic 	74.54255E-1    00.00000E+0    27.00479E+1    00.00000E+0    00.00000E+0    
+
++1.000H+       +1.000SeO4-2   = H(SeO4)-
+      log_k       +1.75             #05OLI/NOL
+      delta_h     +20.800   #kJ/mol 05OLI/NOL
+#     Enthalpy of formation: -582.700  kJ/mol  
+      -analytic 	53.94004E-1    00.00000E+0    -10.86460E+2   00.00000E+0    00.00000E+0    
+
++1.000H+       +1.000SO3-2    = H(SO3)-
+      log_k       +7.17             #85GOL/PAR
+      delta_h     +3.668    #kJ/mol 
+#     Enthalpy of formation: -627.392  kJ/mol  
+      -analytic 	78.12606E-1    00.00000E+0    -19.15930E+1   00.00000E+0    00.00000E+0    
+
++1.000H+       +1.000SO4-2    = H(SO4)-
+      log_k       +1.98             
+      delta_h     +22.440   #kJ/mol 
+#     Enthalpy of formation: -886.900  kJ/mol  92GRE/FUG
+      -analytic 	59.11319E-1    00.00000E+0    -11.72123E+2   00.00000E+0    00.00000E+0    
+
++1.000H+       +1.000Suberate-2 = H(Suberate)-
+      log_k       +5.40             #31GAN/ING
+      -analytic 	54.00000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000H+       +1.000Succinat-2 = H(Succinat)-
+      log_k       +5.71             #13GRI/CAM
+      -analytic 	57.10000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++2.000H+       +1.000Adipate-2 = H2(Adipate)
+      log_k       +9.89             #04MAR/SMI
+      -analytic 	98.90000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
+-1.000H+       +1.000H3(AsO3) = H2(AsO3)-
+      log_k       -9.22             
+      delta_h     +27.410   #kJ/mol 
+#     Enthalpy of formation: -714.790  kJ/mol  10RAN/FUG
+      -analytic 	-44.17974E-1   00.00000E+0    -14.31724E+2   00.00000E+0    00.00000E+0    
+
++2.000H+       +1.000AsO4-3   = H2(AsO4)-
+      log_k       +18.37            
+      delta_h     -21.420   #kJ/mol 
+#     Enthalpy of formation: -909.560  kJ/mol  09RAN/FUG
+      -analytic 	14.61738E+0    00.00000E+0    11.18845E+2    00.00000E+0    00.00000E+0    
+
++2.000H+       +1.000Cit-3    = H2(Cit)-
+      log_k       +11.14            #05HUM/AND
+      delta_h     +0.900    #kJ/mol 05HUM/AND
+#     Enthalpy of formation: -1519.020 kJ/mol  
+      -analytic 	11.29767E+0    00.00000E+0    -47.01027E+0   00.00000E+0    00.00000E+0    
+
++2.000H+       +1.000Edta-4   = H2(Edta)-2
+      log_k       +18.04            #05HUM/AND
+      delta_h     -35.000   #kJ/mol 05HUM/AND
+#     Enthalpy of formation: -1739.800 kJ/mol  
+      -analytic 	11.90826E+0    00.00000E+0    18.28177E+2    00.00000E+0    00.00000E+0    
+
++2.000H+       +1.000Malonate-2 = H2(Malonate)
+      log_k       +8.67             #13GRI/CAM
+      -analytic 	86.70000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++2.000H+       +1.000Nta-3    = H2(Nta)-
+      log_k       +13.20            #95AKR/BOU
+      -analytic 	13.20000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++2.000H+       +1.000Ox-2     = H2(Ox)
+      log_k       +5.65             #05HUM/AND
+      delta_h     +10.600   #kJ/mol 05HUM/AND
+#     Enthalpy of formation: -820.060  kJ/mol  
+      -analytic 	75.07040E-1    00.00000E+0    -55.36766E+1   00.00000E+0    00.00000E+0    
+
++2.000H+       +1.000Pyrophos-4 = H2(Pyrophos)-2
+      log_k       +16.05            #92GRE/FUG
+      -analytic 	16.05000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++2.000H+       +1.000S2O3-2   = H2(S2O3)
+      log_k       +2.32             #04CHI
+      delta_h     +22.917   #kJ/mol 
+#     Enthalpy of formation: -629.369  kJ/mol  
+      -analytic 	63.34886E-1    00.00000E+0    -11.97038E+2   00.00000E+0    00.00000E+0    
+
++2.000H+       +1.000SeO3-2   = H2(SeO3)
+      log_k       +11.00            #05OLI/NOL
+      delta_h     +1.840    #kJ/mol 
+#     Enthalpy of formation: -505.320  kJ/mol  05OLI/NOL
+      -analytic 	11.32235E+0    00.00000E+0    -96.10989E+0   00.00000E+0    00.00000E+0    
+
+-2.000H+       +1.000H4(SiO4) = H2(SiO4)-2
+      log_k       -23.14            #92GRE/FUG
+      delta_h     +75.000   #kJ/mol 92GRE/FUG
+#     Enthalpy of formation: -1386.194 kJ/mol  
+      -analytic 	-10.00056E+0   00.00000E+0    -39.17523E+2   00.00000E+0    00.00000E+0    
+
++2.000H+       +1.000SO3-2    = H2(SO3)
+      log_k       +9.03             #85GOL/PAR
+      delta_h     +21.453   #kJ/mol 
+#     Enthalpy of formation: -609.607  kJ/mol  
+      -analytic 	12.78840E+0    00.00000E+0    -11.20568E+2   00.00000E+0    00.00000E+0    
+
++2.000H+       +1.000Suberate-2 = H2(Suberate)
+      log_k       +9.92             #31GAN/ING
+      -analytic 	99.20000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++2.000H+       +1.000Succinat-2 = H2(Succinat)
+      log_k       +9.95             #13GRI/CAM
+      -analytic 	99.50000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++2.000H+       +1.000CrO4-2   = H2CrO4
+      log_k       +6.32             #76BAE/MES, 04CHI
+      delta_h     +39.596   #kJ/mol 
+#     Enthalpy of formation: -839.404  kJ/mol  
+      -analytic 	13.25692E+0    00.00000E+0    -20.68243E+2   00.00000E+0    00.00000E+0    
+
++2.000H+       +1.000H2(PO4)- +1.000CrO4-2   -1.000H2O      = H2CrPO7-
+      log_k       +9.02             
+      delta_h     -51.490   #kJ/mol 
+#     Enthalpy of formation: -1947.260 kJ/mol  76DEL/HAL
+      -analytic 	-66.07802E-5   00.00000E+0    26.89510E+2    00.00000E+0    00.00000E+0    
+
++1.000H+       +1.000HGlu-    = H2Glu
+      log_k       +3.90             #98ZUB/CAS
+      -analytic 	39.00000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000H+       +1.000HIsa-    = H2Isa
+      log_k       +4.00             #05HUM/AND
+      -analytic 	40.00000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++2.000H+       +1.000MoO4-2   = H2MoO4
+      log_k       +8.15             #68SAS/SIL, 64AVE/ANA; 
+      -analytic 	81.50000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++2.000H+       +1.000Phthalat-2 = H2Phthalat
+      log_k       +8.32             #10RIC/SAB1
+      -analytic 	83.20000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000H+       +1.000HS-      = H2S
+      log_k       +6.99             
+      delta_h     -22.300   #kJ/mol 
+#     Enthalpy of formation: -38.600   kJ/mol  89COX/WAG
+      -analytic 	30.83208E-1    00.00000E+0    11.64810E+2    00.00000E+0    00.00000E+0    
+
++2.000H+       +1.000S2O4-2   = H2S2O4
+      log_k       +2.80             #04CHI
+      delta_h     +20.193   #kJ/mol 
+#     Enthalpy of formation: -733.307  kJ/mol  
+      -analytic 	63.37662E-1    00.00000E+0    -10.54754E+2   00.00000E+0    00.00000E+0    
+
++1.000H+       +1.000HSe-     = H2Se
+      log_k       +3.85             
+      delta_h     +0.000    #kJ/mol 
+#     Enthalpy of formation: +14.300   kJ/mol  05OLI/NOL
+      -analytic 	38.50000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++3.000H+       +1.000AsO4-3   = H3(AsO4)
+      log_k       +20.63            
+      delta_h     -14.360   #kJ/mol 
+#     Enthalpy of formation: -902.500  kJ/mol  09RAN/FUG
+      -analytic 	18.11424E+0    00.00000E+0    75.00750E+1    00.00000E+0    00.00000E+0    
+
++3.000H+       +1.000Cit-3    = H3(Cit)
+      log_k       +14.27            #05HUM/AND
+      delta_h     -3.600    #kJ/mol 05HUM/AND
+#     Enthalpy of formation: -1523.520 kJ/mol  
+      -analytic 	13.63931E+0    00.00000E+0    18.80411E+1    00.00000E+0    00.00000E+0    
+
++3.000H+       +1.000Edta-4   = H3(Edta)-
+      log_k       +21.19            #05HUM/AND
+      delta_h     -27.900   #kJ/mol 05HUM/AND
+#     Enthalpy of formation: -1732.700 kJ/mol  
+      -analytic 	16.30213E+0    00.00000E+0    14.57318E+2    00.00000E+0    00.00000E+0    
+
++3.000H+       +1.000Nta-3    = H3(Nta)
+      log_k       +15.33            #95AKR/BOU
+      -analytic 	15.33000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000H+       +1.000H2(PO4)- = H3(PO4)
+      log_k       +2.14             #92GRE/FUG
+      delta_h     +8.480    #kJ/mol 92GRE/FUG
+#     Enthalpy of formation: -1294.120 kJ/mol  
+      -analytic 	36.25632E-1    00.00000E+0    -44.29412E+1   00.00000E+0    00.00000E+0    
+
++3.000H+       +1.000Pyrophos-4 = H3(Pyrophos)-
+      log_k       +18.30            #92GRE/FUG
+      -analytic 	18.30000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
+-1.000H+       +1.000H4(SiO4) = H3(SiO4)-
+      log_k       -9.84             #06BLA/PIA; Uncertainty to include available data.
+      delta_h     +29.363   #kJ/mol 
+#     Enthalpy of formation: -1431.831 kJ/mol  
+      -analytic 	-46.95823E-1   00.00000E+0    -15.33736E+2   00.00000E+0    00.00000E+0    
+
++4.000H+       +1.000Edta-4   = H4(Edta)
+      log_k       +23.42            #05HUM/AND
+      delta_h     -26.000   #kJ/mol 05HUM/AND
+#     Enthalpy of formation: -1730.800 kJ/mol  
+      -analytic 	18.86500E+0    00.00000E+0    13.58075E+2    00.00000E+0    00.00000E+0    
+
++4.000H+       +1.000Nta-3    = H4(Nta)+
+      log_k       +16.13            #95AKR/BOU
+      -analytic 	16.13000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++4.000H+       +1.000Pyrophos-4 = H4(Pyrophos)
+      log_k       +19.30            #92GRE/FUG
+#     Enthalpy of formation: -2280.210 kJ/mol  92GRE/FUG
+      -analytic 	19.30000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++5.000H+       +1.000Edta-4   = H5(Edta)+
+      log_k       +24.72            #05HUM/AND
+      -analytic 	24.72000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++6.000H+       +1.000Edta-4   = H6(Edta)+2
+      log_k       +24.22            #05HUM/AND
+      -analytic 	24.22000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000H+       +1.000Acetate- = HAcetate
+      log_k       +4.76             
+      delta_h     +0.250    #kJ/mol 
+#     Enthalpy of formation: -485.760  kJ/mol  82WAG/EVA
+      -analytic 	48.03798E-1    00.00000E+0    -13.05841E+0   00.00000E+0    00.00000E+0    
+
++1.000H+       +2.000B(OH)4-  -4.000H2O      = HB2O4-
+      log_k       +9.17             #97CRO
+      -analytic 	91.70000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000H+       +1.000CO3-2    = HCO3-
+      log_k       +10.33            
+      delta_h     -14.700   #kJ/mol 
+#     Enthalpy of formation: -689.930  kJ/mol  89COX/WAG
+      -analytic 	77.54671E-1    00.00000E+0    76.78345E+1    00.00000E+0    00.00000E+0    
+
++1.000H+       +1.000CrO4-2   = HCrO4-
+      log_k       +6.52             #87PAL/WES, 04CHI
+      delta_h     +6.016    #kJ/mol 
+#     Enthalpy of formation: -872.985  kJ/mol  
+      -analytic 	75.73958E-1    00.00000E+0    -31.42376E+1   00.00000E+0    00.00000E+0    
+
++1.000H+       +1.000H2(PO4)- +1.000CrO4-2   -1.000H2O      = HCrPO7-2
+      log_k       +6.37             
+      delta_h     -36.390   #kJ/mol 
+#     Enthalpy of formation: -1932.160 kJ/mol  76DEL/HEP
+      -analytic 	-52.54337E-4   00.00000E+0    19.00782E+2    00.00000E+0    00.00000E+0    
+
++4.000CO3-2    +1.000Hf+4     = Hf(CO3)4-4
+      log_k       +42.90            #analogy with Zr
+      -analytic 	42.90000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++2.000NO3-     +1.000Hf+4     = Hf(NO3)2+2
+      log_k       +2.49             #65DES/KHO recalculated; Uncertainty to include available data.
+      -analytic 	24.90000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
+-1.000H+       +1.000Hf+4     +1.000H2O      = Hf(OH)+3
+      log_k       -0.20             #01RAI/XIA; Uncertainty to include available data.
+      -analytic 	-20.00000E-2   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
+-4.000H+       +1.000Hf+4     +4.000H2O      = Hf(OH)4
+      log_k       -11.20            #01RAI/XIA; Uncertainty to include available data.
+      -analytic 	-11.20000E+0   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
+-5.000H+       +1.000Hf+4     +5.000H2O      = Hf(OH)5-
+      log_k       -20.30            #01RAI/XIA
+      -analytic 	-20.30000E+0   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
+-6.000H+       +1.000Hf+4     +6.000H2O      = Hf(OH)6-2
+      log_k       -32.80            #01RAI/XIA
+      -analytic 	-32.80000E+0   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++2.000SO4-2    +1.000Hf+4     = Hf(SO4)2
+      log_k       +10.11            #65DES/KHO recalculated;Uncertainty to include available data. 
+      -analytic 	10.11000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000Br-      +1.000Hf+4     = HfBr+3
+      log_k       +0.38             #67HAL/POH recalculated
+      -analytic 	38.00000E-2    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000Cl-      +1.000Hf+4     = HfCl+3
+      log_k       +2.20             #65DES/KHO and others recalculated
+      -analytic 	22.00000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++2.000Cl-      +1.000Hf+4     = HfCl2+2
+      log_k       +2.05             #65DES/KHO and others recalculated; Uncertainty to include available data. 
+      -analytic 	20.50000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000F-       +1.000Hf+4     = HfF+3
+      log_k       +9.29             #05SAW/THA and others recalculated
+      -analytic 	92.90000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++2.000F-       +1.000Hf+4     = HfF2+2
+      log_k       +17.85            #05SAW/THA and others recalculated
+      -analytic 	17.85000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++3.000F-       +1.000Hf+4     = HfF3+
+      log_k       +25.08            #05SAW/THA and others recalculated
+      -analytic 	25.08000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++4.000F-       +1.000Hf+4     = HfF4
+      log_k       +31.41            #05SAW/THA and others recalculated
+      -analytic 	31.41000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000I-       +1.000Hf+4     = HfI+3
+      log_k       +0.02             #67HAL/POH recalculated
+      -analytic 	20.00000E-3    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000NO3-     +1.000Hf+4     = HfNO3+3
+      log_k       +1.85             #65DES/KHO 69HAL/SMO recalculated; Uncertainty to include available data.
+      -analytic 	18.50000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000SO4-2    +1.000Hf+4     = HfSO4+2
+      log_k       +6.06             #65DES/KHO recalculated; Uncertainty to include available data.
+      -analytic 	60.60000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000CO3-2    +1.000Hg+2     = Hg(CO3)
+      log_k       +11.47            #05POW/BRO
+      -analytic 	11.47000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000H+       +1.000CO3-2    +1.000Hg+2     = Hg(HCO3)+
+      log_k       +15.80            #05POW/BRO
+      -analytic 	15.80000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000HS-      +1.000Hg+2     = Hg(HS)+
+      log_k       +30.50            #99BEN/GIL
+      -analytic 	30.50000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++2.000HS-      +1.000Hg+2     = Hg(HS)2
+      log_k       +37.50            #99BEN/GIL
+      -analytic 	37.50000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
+-1.000H+       +1.000H2O      +1.000Hg+2     = Hg(OH)+
+      log_k       -3.40             #05POW/BRO
+      -analytic 	-34.00000E-1   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
+-2.000H+       +2.000H2O      +1.000Hg+2     = Hg(OH)2
+      log_k       -5.98             #05POW/BRO
+      delta_h     +51.500   #kJ/mol 05POW/BRO
+#     Enthalpy of formation: -349.950  kJ/mol  
+      -analytic 	30.42413E-1    00.00000E+0    -26.90032E+2   00.00000E+0    00.00000E+0    
+
+-3.000H+       +3.000H2O      +1.000Hg+2     = Hg(OH)3-
+      log_k       -21.10            #05POW/BRO
+      -analytic 	-21.10000E+0   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
+-1.000H+       +1.000Cl-      +1.000H2O      +1.000Hg+2     = Hg(OH)Cl
+      log_k       +4.27             #05POW/BRO
+      -analytic 	42.70000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
+-1.000H+       +1.000CO3-2    +1.000H2O      +1.000Hg+2     = Hg(OH)CO3-
+      log_k       +5.33             #05POW/BRO
+      -analytic 	53.30000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
+-1.000H+       +1.000H2O      +1.000Hg2+2    = Hg2(OH)+
+      log_k       -5.00             #76BAE/MES
+      -analytic 	-50.00000E-1   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
+-1.000H+       +1.000H2O      +2.000Hg+2     = Hg2(OH)+3
+      log_k       -3.33             #76BAE/MES
+      -analytic 	-33.30000E-1   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
+-3.000H+       +3.000H2O      +3.000Hg+2     = Hg3(OH)3+3
+      log_k       -6.42             #76BAE/MES
+      -analytic 	-64.20000E-1   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000Cl-      +1.000Hg+2     = HgCl+
+      log_k       +7.31             #05POW/BRO
+      delta_h     -21.300   #kJ/mol 05POW/BRO
+#     Enthalpy of formation: -18.170   kJ/mol  
+      -analytic 	35.78400E-1    00.00000E+0    11.12576E+2    00.00000E+0    00.00000E+0    
+
++2.000Cl-      +1.000Hg+2     = HgCl2
+      log_k       +14.00            #05POW/BRO
+      delta_h     -49.100   #kJ/mol 05POW/BRO
+#     Enthalpy of formation: -213.050  kJ/mol  
+      -analytic 	53.98049E-1    00.00000E+0    25.64672E+2    00.00000E+0    00.00000E+0    
+
++3.000Cl-      +1.000Hg+2     = HgCl3-
+      log_k       +14.93            #05POW/BRO
+      delta_h     -48.600   #kJ/mol 05POW/BRO
+#     Enthalpy of formation: -379.630  kJ/mol  
+      -analytic 	64.15645E-1    00.00000E+0    25.38555E+2    00.00000E+0    00.00000E+0    
+
++4.000Cl-      +1.000Hg+2     = HgCl4-2
+      log_k       +15.54            #05POW/BRO
+      delta_h     -59.100   #kJ/mol 05POW/BRO
+#     Enthalpy of formation: -557.210  kJ/mol  
+      -analytic 	51.86124E-1    00.00000E+0    30.87008E+2    00.00000E+0    00.00000E+0    
+
+-1.000H+       +1.000H2(PO4)- +1.000Hg+2     = HgHPO4
+      log_k       +2.86             #05POW/BRO
+      -analytic 	28.60000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
+-2.000H+       +1.000H2(PO4)- +1.000Hg+2     = HgPO4-
+      log_k       -2.63             #05POW/BRO
+      -analytic 	-26.30000E-1   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
+-1.000H+       +1.000HS-      +1.000Hg+2     = HgS
+      log_k       +26.50            #99BEN/GIL
+      -analytic 	26.50000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
+-1.000H+       +2.000HS-      +1.000Hg+2     = HgS(HS)-
+      log_k       +32.00            #99BEN/GIL
+      -analytic 	32.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
+-2.000H+       +2.000HS-      +1.000Hg+2     = HgS2-2
+      log_k       +23.50            #99BEN/GIL
+      -analytic 	23.50000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000SO4-2    +1.000Hg+2     = HgSO4
+      log_k       +2.68             #05POW/BRO
+      -analytic 	26.80000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000H+       +1.000MoO4-2   = HMoO4-
+      log_k       +4.11             #68SAS/SIL, 64AVE/ANA
+      delta_h     +58.576   #kJ/mol 68ARN/SZI in 76BAE/MES
+#     Enthalpy of formation: -938.424  kJ/mol  
+      -analytic 	14.37207E+0    00.00000E+0    -30.59638E+2   00.00000E+0    00.00000E+0    
+
++1.000Ho+3     +1.000CO3-2    = Ho(CO3)+
+      log_k       +8.00             #95SPA/BRU
+      delta_h     -55.444   #kJ/mol 
+#     Enthalpy of formation: -1437.717 kJ/mol  
+      -analytic 	-17.13372E-1   00.00000E+0    28.96042E+2    00.00000E+0    00.00000E+0    
+
++1.000Ho+3     +2.000CO3-2    = Ho(CO3)2-
+      log_k       +13.30            #95SPA/BRU
+      -analytic 	13.30000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000Ho+3     +3.000CO3-2    = Ho(CO3)3-3
+      log_k       +14.80            #05VER/VIT2
+      -analytic 	14.80000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000Ho+3     +1.000H2(PO4)- = Ho(H2PO4)+2
+      log_k       +2.30             #95SPA/BRU
+      -analytic 	23.00000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000H+       +1.000Ho+3     +1.000CO3-2    = Ho(HCO3)+2
+      log_k       +12.50            #95SPA/BRU
+      -analytic 	12.50000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
+-1.000H+       +1.000Ho+3     +1.000H2(PO4)- = Ho(HPO4)+
+      log_k       -1.41             #95SPA/BRU
+      -analytic 	-14.10000E-1   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
+-2.000H+       +1.000Ho+3     +2.000H2(PO4)- = Ho(HPO4)2-
+      log_k       -4.52             #95SPA/BRU
+      -analytic 	-45.20000E-1   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000Ho+3     +1.000NO3-     = Ho(NO3)+2
+      log_k       +0.50             #95SPA/BRU
+      -analytic 	50.00000E-2    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
+-1.000H+       +1.000Ho+3     +1.000H2O      = Ho(OH)+2
+      log_k       -7.90             #95SPA/BRU
+      delta_h     +53.296   #kJ/mol 
+#     Enthalpy of formation: -939.576  kJ/mol  
+      -analytic 	14.37058E-1    00.00000E+0    -27.83844E+2   00.00000E+0    00.00000E+0    
+
+-2.000H+       +1.000Ho+3     +2.000H2O      = Ho(OH)2+
+      log_k       -15.70            #07NEC/ALT2
+      delta_h     +105.862  #kJ/mol 
+#     Enthalpy of formation: -1172.840 kJ/mol  
+      -analytic 	28.46226E-1    00.00000E+0    -55.29557E+2   00.00000E+0    00.00000E+0    
+
+-3.000H+       +1.000Ho+3     +3.000H2O      = Ho(OH)3
+      log_k       -26.20            #07NEC/ALT2
+      delta_h     +164.617  #kJ/mol 
+#     Enthalpy of formation: -1399.915 kJ/mol  
+      -analytic 	26.39660E-1    00.00000E+0    -85.98545E+2   00.00000E+0    00.00000E+0    
+
+-4.000H+       +1.000Ho+3     +4.000H2O      = Ho(OH)4-
+      log_k       -40.70            #07NEC/ALT2
+      delta_h     +236.939  #kJ/mol 
+#     Enthalpy of formation: -1613.422 kJ/mol  
+      -analytic 	80.99309E-2    00.00000E+0    -12.37619E+3   00.00000E+0    00.00000E+0    
+
+-2.000H+       +1.000Ho+3     +1.000H2(PO4)- = Ho(PO4)
+      log_k       -6.96             #95SPA/BRU
+      -analytic 	-69.60000E-1   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
+-4.000H+       +1.000Ho+3     +2.000H2(PO4)- = Ho(PO4)2-3
+      log_k       -17.82            #95SPA/BRU
+      -analytic 	-17.82000E+0   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000Ho+3     +1.000SO4-2    = Ho(SO4)+
+      log_k       +3.40             #95SPA/BRU
+      delta_h     +15.384   #kJ/mol 
+#     Enthalpy of formation: -1600.998 kJ/mol  
+      -analytic 	60.95161E-1    00.00000E+0    -80.35623E+1   00.00000E+0    00.00000E+0    
+
++1.000Ho+3     +2.000SO4-2    = Ho(SO4)2-
+      log_k       +4.90             #95SPA/BRU
+      delta_h     +23.668   #kJ/mol 
+#     Enthalpy of formation: -2502.054 kJ/mol  
+      -analytic 	90.46456E-1    00.00000E+0    -12.36266E+2   00.00000E+0    00.00000E+0    
+
++1.000Ho+3     +1.000Cl-      = HoCl+2
+      log_k       +0.74             #Original data from 01LUO/BYR and 04LUO/BYR
+      delta_h     +7.959    #kJ/mol 
+#     Enthalpy of formation: -866.163  kJ/mol  
+      -analytic 	21.34357E-1    00.00000E+0    -41.57275E+1   00.00000E+0    00.00000E+0    
+
++1.000Ho+3     +2.000Cl-      = HoCl2+
+      log_k       -0.29             #81TUR/WHI
+      delta_h     +25.862   #kJ/mol 
+#     Enthalpy of formation: -1015.340 kJ/mol  
+      -analytic 	42.40828E-1    00.00000E+0    -13.50866E+2   00.00000E+0    00.00000E+0    
+
++1.000Ho+3     +1.000F-       = HoF+2
+      log_k       +4.33             #07LUO/BYR
+      delta_h     +10.020   #kJ/mol 04LUO/MIL
+#     Enthalpy of formation: -1032.372 kJ/mol  
+      -analytic 	60.85429E-1    00.00000E+0    -52.33811E+1   00.00000E+0    00.00000E+0    
+
++1.000Ho+3     +2.000F-       = HoF2+
+      log_k       +6.52             #Original data from 99SCH/BYR and 04LUO/BYR
+      delta_h     +21.110   #kJ/mol 04LUO/MIL
+#     Enthalpy of formation: -1356.632 kJ/mol  
+      -analytic 	10.21831E+0    00.00000E+0    -11.02652E+2   00.00000E+0    00.00000E+0    
+
+-1.000H+       +1.000Ho+3     +1.000H4(SiO4) = HoSiO(OH)3+2
+      log_k       -2.62             #Original data from 07THA/SIN and 96JEN/CHO1
+      -analytic 	-26.20000E-1   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000H+       +1.000Phthalat-2 = HPhthalat-
+      log_k       +5.34             #10RIC/SAB1
+      -analytic 	53.40000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
+-1.000H+       +1.000H2(PO4)- = HPO4-2
+      log_k       -7.21             
+      delta_h     +3.600    #kJ/mol 
+#     Enthalpy of formation: -1299.000 kJ/mol  89COX/WAG
+      -analytic 	-65.79307E-1   00.00000E+0    -18.80411E+1   00.00000E+0    00.00000E+0    
+
++1.000H+       +1.000S2O4-2   = HS2O4-
+      log_k       +2.50             #04CHI
+      delta_h     +3.818    #kJ/mol 
+#     Enthalpy of formation: -749.683  kJ/mol  
+      -analytic 	31.68885E-1    00.00000E+0    -19.94280E+1   00.00000E+0    00.00000E+0    
+
+-1.000H+       -2.000e-       +1.000SO4-2    +1.000H2O      = HSO5-
+      log_k       -60.21            
+      delta_h     +419.540  #kJ/mol 
+#     Enthalpy of formation: -775.630  kJ/mol  88SHO/HEL
+      -analytic 	13.29025E+0    00.00000E+0    -21.91410E+3   00.00000E+0    00.00000E+0    
+
+-2.000e-       +3.000I-       = I3-
+      log_k       -18.17            
+      delta_h     +118.877  #kJ/mol 
+#     Enthalpy of formation: -51.463   kJ/mol  92JOH/OEL
+      -analytic 	26.56356E-1    00.00000E+0    -62.09378E+2   00.00000E+0    00.00000E+0    
+
+-2.000e-       +2.000Cl-      +1.000I-       = ICl2-
+      log_k       -26.80            #96FAL/REA
+      -analytic 	-26.80000E+0   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
+-2.000H+       -2.000e-       +1.000I-       +1.000H2O      = IO-
+      log_k       -44.00            #96FAL/REA
+      -analytic 	-44.00000E+0   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
+-8.000H+       -8.000e-       +1.000I-       +4.000H2O      = IO4-
+      log_k       -164.98           
+      delta_h     +1048.639 #kJ/mol 
+#     Enthalpy of formation: -151.461  kJ/mol  92JOH/OEL
+      -analytic 	18.73367E+0    00.00000E+0    -54.77423E+3   00.00000E+0    00.00000E+0    
+
++1.000K+       +1.000Edta-4   = K(Edta)-3
+      log_k       +1.80             #05HUM/AND
+      -analytic 	18.00000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000K+       +1.000H+       +1.000Nta-3    = K(HNta)-
+      log_k       +10.30            #95AKR/BOU
+      -analytic 	10.30000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000K+       -1.000H+       +1.000H2(PO4)- = K(HPO4)-
+      log_k       -6.40             #97MAR/SMI
+      delta_h     +31.589   #kJ/mol 97MAR/SMI
+#     Enthalpy of formation: -1523.151 kJ/mol  
+      -analytic 	-86.58448E-2   00.00000E+0    -16.50008E+2   00.00000E+0    00.00000E+0    
+
++1.000K+       +1.000IO3-     = K(IO3)
+      log_k       +0.02             #estimation NEA87     08/2/95
+      -analytic 	20.00000E-3    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000K+       +1.000Nta-3    = K(Nta)-2
+      log_k       +1.30             #95AKR/BOU
+      -analytic 	13.00000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000K+       +1.000Pyrophos-4 = K(Pyrophos)-3
+      log_k       +2.10             #76MAR/SMI
+      delta_h     +7.113    #kJ/mol 76MAR/SMI
+      -analytic 	33.46144E-1    00.00000E+0    -37.15379E+1   00.00000E+0    00.00000E+0    
+
++1.000K+       +1.000I-       = KI
+      log_k       -1.57             
+      delta_h     +9.011    #kJ/mol 
+#     Enthalpy of formation: -299.909  kJ/mol  92JOH/OEL
+      -analytic 	86.59435E-4    00.00000E+0    -47.06773E+1   00.00000E+0    00.00000E+0    
+
++1.000K+       -2.000H+       +1.000H2(PO4)- = KPO4-2
+      log_k       -18.26            #97MAR/SMI
+      -analytic 	-18.26000E+0   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000Mg+2     +1.000Cit-3    = Mg(Cit)-
+      log_k       +4.81             #05HUM/AND
+      -analytic 	48.10000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000Mg+2     +1.000CO3-2    = Mg(CO3)
+      log_k       +2.98             #97SVE/SHO
+      delta_h     +8.810    #kJ/mol 
+#     Enthalpy of formation: -1133.420 kJ/mol  
+      -analytic 	45.23446E-1    00.00000E+0    -46.01783E+1   00.00000E+0    00.00000E+0    
+
++1.000Mg+2     +1.000Edta-4   = Mg(Edta)-2
+      log_k       +10.90            #05HUM/AND
+      delta_h     +19.800   #kJ/mol 05HUM/AND
+#     Enthalpy of formation: -2152.000 kJ/mol  
+      -analytic 	14.36881E+0    00.00000E+0    -10.34226E+2   00.00000E+0    00.00000E+0    
+
++1.000Mg+2     +2.000H+       +1.000Cit-3    = Mg(H2Cit)+
+      log_k       +12.45            #05HUM/AND
+      -analytic 	12.45000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000Mg+2     +1.000H2(PO4)- = Mg(H2PO4)+
+      log_k       +1.17             #81TUR/WHI
+      delta_h     +13.514   #kJ/mol 96BOU1
+#     Enthalpy of formation: -1756.086 kJ/mol  
+      -analytic 	35.37551E-1    00.00000E+0    -70.58854E+1   00.00000E+0    00.00000E+0    
+
++1.000Mg+2     -1.000H+       +1.000H4(SiO4) = Mg(H3SiO4)+
+      log_k       -8.58             #97SVE/SHO
+      delta_h     +27.114   #kJ/mol 
+#     Enthalpy of formation: -1901.080 kJ/mol  
+      -analytic 	-38.29831E-1   00.00000E+0    -14.16263E+2   00.00000E+0    00.00000E+0    
+
++1.000Mg+2     +1.000H+       +1.000Cit-3    = Mg(HCit)
+      log_k       +8.96             #05HUM/AND
+      -analytic 	89.60000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000Mg+2     +1.000H+       +1.000CO3-2    = Mg(HCO3)+
+      log_k       +11.37            #95SHO/KOR
+      delta_h     -12.888   #kJ/mol 
+#     Enthalpy of formation: -1155.118 kJ/mol  
+      -analytic 	91.12119E-1    00.00000E+0    67.31871E+1    00.00000E+0    00.00000E+0    
+
++1.000Mg+2     +1.000H+       +1.000Edta-4   = Mg(HEdta)-
+      log_k       +15.40            #05HUM/AND
+      -analytic 	15.40000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000Mg+2     +1.000HGlu-    = Mg(HGlu)+
+      log_k       +0.81             #19KUT/DUD
+      -analytic 	81.00000E-2    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000Mg+2     +1.000HIsa-    = Mg(HIsa)+
+      log_k       +0.81             #Analogy with Mg(HGlu)+
+      -analytic 	81.00000E-2    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000Mg+2     +1.000H+       +1.000Malonate-2 = Mg(HMalonate)+
+      log_k       +7.05             #13GRI/CAM
+      -analytic 	70.50000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000Mg+2     -1.000H+       +1.000H2(PO4)- = Mg(HPO4)
+      log_k       -4.30             #76SMI/MAR
+      delta_h     +16.152   #kJ/mol 76SMI/MAR
+#     Enthalpy of formation: -1753.448 kJ/mol  
+      -analytic 	-14.70291E-1   00.00000E+0    -84.36777E+1   00.00000E+0    00.00000E+0    
+
++1.000Mg+2     +1.000H+       +1.000Succinat-2 = Mg(HSuccinat)+
+      log_k       +6.72             #13GRI/CAM
+      -analytic 	67.20000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000Mg+2     +1.000IO3-     = Mg(IO3)+
+      log_k       +0.70             #estimation NEA87     08/2/95 ;
+      -analytic 	70.00000E-2    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000Mg+2     +1.000Malonate-2 = Mg(Malonate)
+      log_k       +2.86             #76KLA/OST
+      -analytic 	28.60000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000Mg+2     +1.000NH3      = Mg(NH3)+2
+      log_k       +0.10             
+      delta_h     +0.022    #kJ/mol 
+#     Enthalpy of formation: -548.148  kJ/mol  03-91 MINTEQL-PSI
+      -analytic 	10.38542E-2    00.00000E+0    -11.49140E-1   00.00000E+0    00.00000E+0    
+
++1.000Mg+2     +2.000NH3      = Mg(NH3)2+2
+      log_k       +0.00             
+      delta_h     +0.044    #kJ/mol 
+#     Enthalpy of formation: -629.296  kJ/mol  03-91 MINTEQL-PSI
+      -analytic 	77.08469E-4    00.00000E+0    -22.98280E-1   00.00000E+0    00.00000E+0    
+
++1.000Mg+2     +3.000NH3      = Mg(NH3)3+2
+      log_k       -0.30             
+      delta_h     +0.066    #kJ/mol 
+#     Enthalpy of formation: -710.444  kJ/mol  03-91 MINTEQL-PSI
+      -analytic 	-28.84373E-2   00.00000E+0    -34.47420E-1   00.00000E+0    00.00000E+0    
+
++1.000Mg+2     +4.000NH3      = Mg(NH3)4+2
+      log_k       -1.00             
+      delta_h     +0.088    #kJ/mol 
+#     Enthalpy of formation: -791.592  kJ/mol  03-91 MINTEQL-PSI
+      -analytic 	-98.45831E-2   00.00000E+0    -45.96560E-1   00.00000E+0    00.00000E+0    
+
++1.000Mg+2     +1.000Nta-3    = Mg(Nta)-
+      log_k       +6.79             #95AKR/BOU
+      -analytic 	67.90000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000Mg+2     -1.000H+       +1.000HGlu-    +1.000H2O      = Mg(OH)(HGlu)
+      log_k       -9.10             #19KUT/DUD
+      -analytic 	-91.00000E-1   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000Mg+2     -1.000H+       +1.000HIsa-    +1.000H2O      = Mg(OH)(HIsa)
+      log_k       -9.10             #Analogy with Mg(OH)(HGlu)
+      -analytic 	-91.00000E-1   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000Mg+2     -1.000H+       +1.000H2O      = Mg(OH)+
+      log_k       -11.68            #97SHO/SAS2; Uncertainty to include available data.
+      delta_h     +62.834   #kJ/mol 
+#     Enthalpy of formation: -689.995  kJ/mol  
+      -analytic 	-67.19557E-2   00.00000E+0    -32.82048E+2   00.00000E+0    00.00000E+0    
+
++1.000Mg+2     -2.000H+       +1.000HGlu-    +2.000H2O      = Mg(OH)2(HGlu)-
+      log_k       -20.44            #19KUT/DUD
+      -analytic 	-20.44000E+0   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000Mg+2     -2.000H+       +1.000HIsa-    +2.000H2O      = Mg(OH)2(HIsa)-
+      log_k       -20.44            #Analogy with Mg(OH)2(HGlu)-
+      -analytic 	-20.44000E+0   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000Mg+2     +1.000Ox-2     = Mg(Ox)
+      log_k       +3.56             #05HUM/AND
+      -analytic 	35.60000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000Mg+2     +2.000Ox-2     = Mg(Ox)2-2
+      log_k       +5.17             #05HUM/AND
+      -analytic 	51.70000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000Mg+2     -2.000H+       +1.000H2(PO4)- = Mg(PO4)-
+      log_k       -14.71            #81TUR/WHI
+      delta_h     +31.170   #kJ/mol 96BOU1
+#     Enthalpy of formation: -1738.430 kJ/mol  
+      -analytic 	-92.49250E-1   00.00000E+0    -16.28122E+2   00.00000E+0    00.00000E+0    
+
++1.000Mg+2     +1.000Pyrophos-4 = Mg(Pyrophos)-2
+      log_k       +7.20             #76SMI/MAR
+      delta_h     +12.540   #kJ/mol 
+      -analytic 	93.96914E-1    00.00000E+0    -65.50098E+1   00.00000E+0    00.00000E+0    
+
++1.000Mg+2     +1.000S2O3-2   = Mg(S2O3)
+      log_k       +1.82             #76SMI/MAR
+      -analytic 	18.20000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000Mg+2     +1.000SeO4-2   = Mg(SeO4)
+      log_k       +2.20             #05OLI/NOL
+      delta_h     -6.614    #kJ/mol 
+#     Enthalpy of formation: -1077.114 kJ/mol  
+      -analytic 	10.41277E-1    00.00000E+0    34.54733E+1    00.00000E+0    00.00000E+0    
+
++1.000Mg+2     +1.000SO4-2    = Mg(SO4)
+      log_k       +2.23             #76SMI/MAR
+      delta_h     +5.858    #kJ/mol 76SMI/MAR
+#     Enthalpy of formation: -1370.482 kJ/mol  
+      -analytic 	32.56278E-1    00.00000E+0    -30.59847E+1   00.00000E+0    00.00000E+0    
+
++1.000Mg+2     +1.000Succinat-2 = Mg(Succinat)
+      log_k       +2.27             #13GRI/CAM
+      -analytic 	22.70000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++2.000Mg+2     +1.000UO2+2    +3.000CO3-2    = Mg2UO2(CO3)3
+      log_k       +27.10            #20GRE/GAO
+      -analytic 	27.10000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++4.000Mg+2     -4.000H+       +4.000H2O      = Mg4(OH)4+4
+      log_k       -39.75            #76BAE/MES
+      delta_h     +229.186  #kJ/mol 
+#     Enthalpy of formation: -2782.132 kJ/mol  
+      -analytic 	40.16637E-2    00.00000E+0    -11.97122E+3   00.00000E+0    00.00000E+0    
+
++1.000Mg+2     +1.000B(OH)4-  = MgB(OH)4+
+      log_k       +1.60             #97CRO
+      -analytic 	16.00000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000Mg+2     +1.000Br-      = MgBr+
+      log_k       -0.14             #88CHA/NEW
+      -analytic 	-14.00000E-2   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000Mg+2     +1.000Cl-      = MgCl+
+      log_k       +0.35             #96BOU1
+      delta_h     -1.728    #kJ/mol 
+#     Enthalpy of formation: -635.808  kJ/mol  
+      -analytic 	47.26740E-3    00.00000E+0    90.25973E+0    00.00000E+0    00.00000E+0    
+
++1.000Mg+2     +1.000F-       = MgF+
+      log_k       +1.80             #96BOU
+      delta_h     +13.389   #kJ/mol 96BOU
+#     Enthalpy of formation: -788.961  kJ/mol  
+      -analytic 	41.45652E-1    00.00000E+0    -69.93562E+1   00.00000E+0    00.00000E+0    
+
++1.000Mg+2     +1.000I-       = MgI+
+      log_k       +0.18             #92JOH/OEL
+      -analytic 	18.00000E-2    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000Mg+2     +2.000I-       = MgI2
+      log_k       +0.03             #92JOH/OEL
+      -analytic 	30.00000E-3    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000Mg+2     +1.000UO2+2    +3.000CO3-2    = MgUO2(CO3)3-2
+      log_k       +26.20            #20GRE/GAO
+      delta_h     -50.900   #kJ/mol 21SHA/REI
+#     Enthalpy of formation: -3562.590 kJ/mol  
+      -analytic 	17.28270E+0    00.00000E+0    26.58692E+2    00.00000E+0    00.00000E+0    
+
++1.000Mn+2     +1.000CO3-2    = Mn(CO3)
+      log_k       +6.50             #96FAL/REA
+      -analytic 	65.00000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000Mn+2     +1.000H+       +1.000CO3-2    = Mn(HCO3)+
+      log_k       +11.61            #95CHI
+      -analytic 	11.61000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000Mn+2     -1.000H+       +1.000H2(PO4)- = Mn(HPO4)
+      log_k       -3.26             #96FAL/REA
+      -analytic 	-32.60000E-1   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000Mn+2     -2.000H+       +2.000H2(PO4)- = Mn(HPO4)2-2
+      log_k       -9.12             #96FAL/REA
+      -analytic 	-91.20000E-1   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000Mn+2     +1.000IO3-     = Mn(IO3)+
+      log_k       +0.84             #estimation NEA87     08/2/95
+      -analytic 	84.00000E-2    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000Mn+2     +2.000IO3-     = Mn(IO3)2
+      log_k       +0.13             #estimation NEA87     08/2/95
+      -analytic 	13.00000E-2    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000Mn+2     +1.000NH3      = Mn(NH3)+2
+      log_k       +0.70             #88CHA/NEW
+      -analytic 	70.00000E-2    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000Mn+2     +2.000NH3      = Mn(NH3)2+2
+      log_k       +1.20             #88CHA/NEW
+      -analytic 	12.00000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000Mn+2     +1.000NO3-     = Mn(NO3)+
+      log_k       +0.16             #96FAL/REA
+      -analytic 	16.00000E-2    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000Mn+2     +2.000NO3-     = Mn(NO3)2
+      log_k       +0.50             #96FAL/REA
+      -analytic 	50.00000E-2    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000Mn+2     -1.000H+       +1.000H2O      = Mn(OH)+
+      log_k       -10.59            #95CHI
+      -analytic 	-10.59000E+0   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000Mn+2     -2.000H+       +2.000H2O      = Mn(OH)2
+      log_k       -22.20            #95CHI
+      -analytic 	-22.20000E+0   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000Mn+2     -3.000H+       +3.000H2O      = Mn(OH)3-
+      log_k       -34.80            #95CHI
+      -analytic 	-34.80000E+0   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000Mn+2     -4.000H+       +4.000H2O      = Mn(OH)4-2
+      log_k       -48.30            #NAGRA, TR 91-18; F.J. PEARSON, U. BERNER, W. HUMMEL; Nagra thermochemical data base, supplemental data 05/91PEA/BER 11891 EN ; Nagra TR 91-18 (mai 1992, Hatches 3.0) (provient de la base 0391 MINEQL- PSY)
+      -analytic 	-48.30000E+0   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000Mn+2     +1.000Pyrophos-4 = Mn(Pyrophos)-2
+      log_k       +6.00             #88CHA/NEW
+      -analytic 	60.00000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000Mn+2     +1.000S2O3-2   = Mn(S2O3)
+      log_k       +1.90             #88CHA/NEW
+      -analytic 	19.00000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000Mn+2     +1.000SeO4-2   = Mn(SeO4)
+      log_k       +2.43             #05OLI/NOL
+      delta_h     -1.560    #kJ/mol 
+#     Enthalpy of formation: -825.861  kJ/mol  
+      -analytic 	21.56700E-1    00.00000E+0    81.48448E+0    00.00000E+0    00.00000E+0    
+
++1.000Mn+2     +1.000SO4-2    = Mn(SO4)
+      log_k       +2.25             #95CHI
+      delta_h     +14.100   #kJ/mol 95CHI
+#     Enthalpy of formation: -1116.040 kJ/mol  
+      -analytic 	47.20214E-1    00.00000E+0    -73.64943E+1   00.00000E+0    00.00000E+0    
+
++1.000Mn+2     -1.000e-       = Mn+3
+      log_k       -25.51            #96FAL/REA
+      -analytic 	-25.51000E+0   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++2.000Mn+2     -1.000H+       +1.000H2O      = Mn2(OH)+3
+      log_k       -10.10            #96FAL/REA
+      -analytic 	-10.10000E+0   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++2.000Mn+2     -3.000H+       +3.000H2O      = Mn2(OH)3+
+      log_k       -24.90            #96FAL/REA
+      -analytic 	-24.90000E+0   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000Mn+2     +1.000Br-      = MnBr+
+      log_k       +0.13             #88CHA/NEW
+      -analytic 	13.00000E-2    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000Mn+2     +1.000Cl-      = MnCl+
+      log_k       +0.27             
+      delta_h     +18.516   #kJ/mol 
+#     Enthalpy of formation: -369.364  kJ/mol  97SVE/SHO
+      -analytic 	35.13864E-1    00.00000E+0    -96.71580E+1   00.00000E+0    00.00000E+0    
+
++1.000Mn+2     +2.000Cl-      = MnCl2
+      log_k       +0.25             #NAGRA, TR 91-18; F.J. PEARSON, U. BERNER, W. HUMMEL; Nagra thermochemical data base, supplemental data 05/92 (provient de la base 0391 MINEQL- PSY)
+      -analytic 	25.00000E-2    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000Mn+2     +3.000Cl-      = MnCl3-
+      log_k       -0.31             #NAGRA, TR 91-18; F.J. PEARSON, U. BERNER, W. HUMMEL; Nagra thermochemical data base, supplemental data 05/92 (provient de la base 0391 MINEQL- PSY)
+      -analytic 	-31.00000E-2   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000Mn+2     +1.000F-       = MnF+
+      log_k       +0.85             #96FAL/REA
+      -analytic 	85.00000E-2    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000Mn+2     +2.000F-       = MnF2
+      log_k       +9.04             #88CHA/NEW
+      -analytic 	90.40000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000Mn+2     +3.000F-       = MnF3-
+      log_k       +11.64            #88CHA/NEW
+      -analytic 	11.64000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000Mn+2     +4.000F-       = MnF4-2
+      log_k       +13.40            #88CHA/NEW
+      -analytic 	13.40000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000Mn+2     +5.000F-       = MnF5-3
+      log_k       +14.70            #88CHA/NEW
+      -analytic 	14.70000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000Mn+2     +6.000F-       = MnF6-4
+      log_k       +15.50            #88CHA/NEW
+      -analytic 	15.50000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000Mn+2     +1.000I-       = MnI+
+      log_k       +0.23             #92JOH/OEL
+      -analytic 	23.00000E-2    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000Mn+2     -8.000H+       -5.000e-       +4.000H2O      = MnO4-
+      log_k       -127.81           
+      delta_h     +822.710  #kJ/mol 
+#     Enthalpy of formation: -541.410  kJ/mol  92JOH/OEL
+      -analytic 	16.32260E+0    00.00000E+0    -42.97314E+3   00.00000E+0    00.00000E+0    
+
++1.000Mn+2     -8.000H+       -4.000e-       +4.000H2O      = MnO4-2
+      log_k       -118.43           
+      delta_h     +711.416  #kJ/mol 
+#     Enthalpy of formation: -652.704  kJ/mol  92JOH/OEL
+      -analytic 	62.04733E-1    00.00000E+0    -37.15985E+3   00.00000E+0    00.00000E+0    
+
++1.000Mn+2     -8.000H+       -3.000e-       +4.000H2O      = MnO4-3
+      log_k       -113.00           #96FAL/REA
+      -analytic 	-11.30000E+1   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++8.000H+       +3.000e-       +1.000MoO4-2   -4.000H2O      = Mo+3
+      log_k       +21.76            #68SAS/SIL
+      -analytic 	21.76000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++34.000H+      +19.000MoO4-2  -17.000H2O     = Mo19O59-4
+      log_k       +196.30           #68SAS/SIL
+      -analytic 	19.63000E+1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++5.000H+       +2.000MoO4-2   -2.000H2O      = Mo2O5(OH)+
+      log_k       +19.00            #68SAS/SIL
+      -analytic 	19.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++11.000H+      +7.000MoO4-2   -4.000H2O      = Mo7O21(OH)3-3
+      log_k       +66.48            #68SAS/SIL, 64AVE/ANA
+      delta_h     -222.589  #kJ/mol 68ARN/SZI in 76BAE/MES
+#     Enthalpy of formation: -6058.269 kJ/mol  
+      -analytic 	27.48408E+0    00.00000E+0    11.62663E+3    00.00000E+0    00.00000E+0    
+
++10.000H+      +7.000MoO4-2   -4.000H2O      = Mo7O22(OH)2-4
+      log_k       +62.71            #68SAS/SIL, 64AVE/ANA
+      delta_h     -220.079  #kJ/mol 68ARN/SZI in 76BAE/MES
+#     Enthalpy of formation: -6055.759 kJ/mol  
+      -analytic 	24.15381E+0    00.00000E+0    11.49553E+3    00.00000E+0    00.00000E+0    
+
++9.000H+       +7.000MoO4-2   -4.000H2O      = Mo7O23(OH)-5
+      log_k       +57.21            #68SAS/SIL, 64AVE/ANA
+      delta_h     -223.426  #kJ/mol 68ARN/SZI in 76BAE/MES
+#     Enthalpy of formation: -6059.106 kJ/mol  
+      -analytic 	18.06745E+0    00.00000E+0    11.67035E+3    00.00000E+0    00.00000E+0    
+
++8.000H+       +7.000MoO4-2   -4.000H2O      = Mo7O24-6
+      log_k       +50.35            #68SAS/SIL, 64AVE/ANA
+      delta_h     -234.304  #kJ/mol 68ARN/SZI in 76BAE/MES
+#     Enthalpy of formation: -6069.984 kJ/mol  
+      -analytic 	93.01701E-1    00.00000E+0    12.23855E+3    00.00000E+0    00.00000E+0    
+
++1.000Na+      +1.000CO3-2    = Na(CO3)-
+      log_k       +1.27             #90NOR/PLU
+      delta_h     +37.279   #kJ/mol 90NOR/PLU
+#     Enthalpy of formation: -878.291  kJ/mol  
+      -analytic 	78.01000E-1    00.00000E+0    -19.47218E+2   00.00000E+0    00.00000E+0    
+
++1.000Na+      +1.000Edta-4   = Na(Edta)-3
+      log_k       +2.80             #05HUM/AND
+      delta_h     -4.000    #kJ/mol 05HUM/AND
+#     Enthalpy of formation: -1949.140 kJ/mol  
+      -analytic 	20.99230E-1    00.00000E+0    20.89346E+1    00.00000E+0    00.00000E+0    
+
++1.000Na+      +1.000H+       +1.000CO3-2    = Na(HCO3)
+      log_k       +10.08            #90NOR/PLU
+      delta_h     -26.127   #kJ/mol 
+#     Enthalpy of formation: -941.697  kJ/mol  
+      -analytic 	55.02746E-1    00.00000E+0    13.64708E+2    00.00000E+0    00.00000E+0    
+
++1.000Na+      +1.000H+       +1.000Nta-3    = Na(HNta)-
+      log_k       +10.32            #95AKR/BOU
+      -analytic 	10.32000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000Na+      -1.000H+       +1.000H2(PO4)- = Na(HPO4)-
+      log_k       -6.34             #97MAR/SMI
+      delta_h     +34.936   #kJ/mol 97MAR/SMI
+#     Enthalpy of formation: -1508.004 kJ/mol  
+      -analytic 	-21.94755E-2   00.00000E+0    -18.24834E+2   00.00000E+0    00.00000E+0    
+
++1.000Na+      +1.000IO3-     = Na(IO3)
+      log_k       +0.06             #estimation NEA87     08/2/95
+      -analytic 	60.00000E-3    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000Na+      +1.000Nta-3    = Na(Nta)-2
+      log_k       +1.88             #95AKR/BOU
+      -analytic 	18.80000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000Na+      +1.000S2O3-2   = Na(S2O3)-
+      log_k       +0.61             
+      delta_h     +4.656    #kJ/mol 
+#     Enthalpy of formation: -887.970  kJ/mol  82WAG/EVA
+      -analytic 	14.25696E-1    00.00000E+0    -24.31998E+1   00.00000E+0    00.00000E+0    
+
++2.000Na+      +1.000Pyrophos-4 = Na2(Pyrophos)-2
+      log_k       +2.29             #76SMI/MAR
+      delta_h     +5.858    #kJ/mol 76SMI/MAR
+      -analytic 	33.16278E-1    00.00000E+0    -30.59847E+1   00.00000E+0    00.00000E+0    
+
++1.000Na+      +1.000Al+3     -4.000H+       +4.000H2O      = NaAl(OH)4
+      log_k       -23.63            
+      delta_h     +190.348  #kJ/mol 
+#     Enthalpy of formation: -1731.712 kJ/mol  95POK/HEL
+      -analytic 	97.17538E-1    00.00000E+0    -99.42568E+2   00.00000E+0    00.00000E+0    
+
++1.000Na+      +1.000B(OH)4-  = NaB(OH)4
+      log_k       -0.10             
+      delta_h     +1.226    #kJ/mol 
+#     Enthalpy of formation: -1584.230 kJ/mol  
+      -analytic 	11.47860E-2    00.00000E+0    -64.03844E+0   00.00000E+0    00.00000E+0    
+
++1.000Na+      +1.000F-       = NaF
+      log_k       -0.45             #96BOU
+      delta_h     -12.552   #kJ/mol 96BOU
+#     Enthalpy of formation: -588.242  kJ/mol  
+      -analytic 	-26.49016E-1   00.00000E+0    65.56366E+1    00.00000E+0    00.00000E+0    
+
++1.000Na+      +1.000H2(PO4)- = NaH2PO4
+      log_k       +0.41             #97MAR/SMI
+      -analytic 	41.00000E-2    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000Na+      +1.000I-       = NaI
+      log_k       -1.52             
+      delta_h     +7.252    #kJ/mol 
+#     Enthalpy of formation: -289.868  kJ/mol  92JOH/OEL
+      -analytic 	-24.95041E-2   00.00000E+0    -37.87983E+1   00.00000E+0    00.00000E+0    
+
++1.000Na+      -2.000H+       +1.000H2(PO4)- = NaPO4-2
+      log_k       -18.07            #97MAR/SMI
+      -analytic 	-18.07000E+0   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++3.000H+       +1.000Nb(OH)6- -3.000H2O      = Nb(OH)3+2
+      log_k       +7.50             #97PEI/NGU
+      delta_h     -10.230   #kJ/mol 97PEI/NGU
+#     Enthalpy of formation: -1078.398 kJ/mol  
+      -analytic 	57.07781E-1    00.00000E+0    53.43501E+1    00.00000E+0    00.00000E+0    
+
++2.000H+       +1.000Nb(OH)6- -2.000H2O      = Nb(OH)4+
+      log_k       +6.64             #97PEI/NGU
+      delta_h     -35.350   #kJ/mol 97PEI/NGU
+#     Enthalpy of formation: -1389.348 kJ/mol  
+      -analytic 	44.69458E-2    00.00000E+0    18.46459E+2    00.00000E+0    00.00000E+0    
+
++1.000H+       +1.000Nb(OH)6- -1.000H2O      = Nb(OH)5
+      log_k       +5.08             #97PEI/NGU
+      delta_h     -13.390   #kJ/mol 97PEI/NGU
+#     Enthalpy of formation: -1653.218 kJ/mol  
+      -analytic 	27.34173E-1    00.00000E+0    69.94084E+1    00.00000E+0    00.00000E+0    
+
+-1.000H+       +1.000Nb(OH)6- +1.000H2O      = Nb(OH)7-2
+      log_k       -8.88             #97PEI/NGU
+      delta_h     +10.170   #kJ/mol 97PEI/NGU
+#     Enthalpy of formation: -2201.318 kJ/mol  
+      -analytic 	-70.98292E-1   00.00000E+0    -53.12161E+1   00.00000E+0    00.00000E+0    
+
++5.000H+       +1.000Nb(OH)6- +1.000Cit-3    -4.000H2O      = NbO2(H3Cit)+
+      log_k       +25.64            #95AKR/BOU
+      -analytic 	25.64000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++3.000H+       +1.000Nb(OH)6- +1.000Ox-2     -4.000H2O      = NbO2(HOx)
+      log_k       +13.70            #95AKR/BOU
+      -analytic 	13.70000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++4.000H+       +1.000Nb(OH)6- +2.000Ox-2     -4.000H2O      = NbO2(HOx)2-
+      log_k       +20.96            #95AKR/BOU
+      -analytic 	20.96000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++2.000H+       +1.000Nb(OH)6- +1.000Ox-2     -4.000H2O      = NbO2(Ox)-
+      log_k       +10.94            #95AKR/BOU
+      -analytic 	10.94000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000H+       +1.000NH3      = NH4+
+      log_k       +9.24             
+      delta_h     -52.090   #kJ/mol 
+#     Enthalpy of formation: -133.260  kJ/mol  92GRE/FUG
+      -analytic 	11.42237E-2    00.00000E+0    27.20850E+2    00.00000E+0    00.00000E+0    
+
++1.000Ni+2     +1.000Acetate- = Ni(Acetate)+
+      log_k       +1.34             #11RIC/GRI
+      delta_h     -8.761    #kJ/mol 
+#     Enthalpy of formation: -549.783  kJ/mol  
+      -analytic 	-19.48613E-2   00.00000E+0    45.76189E+1    00.00000E+0    00.00000E+0    
+
++1.000Ni+2     +1.000Cit-3    = Ni(Cit)-
+      log_k       +6.76             #05HUM/AND
+      -analytic 	67.60000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000Ni+2     +2.000Cit-3    = Ni(Cit)2-4
+      log_k       +8.50             #05HUM/AND
+      -analytic 	85.00000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000Ni+2     +1.000CO3-2    = Ni(CO3)
+      log_k       +4.20             #03BAE/BRA in 05GAM/BUG
+      delta_h     +3.546    #kJ/mol 
+#     Enthalpy of formation: -726.696  kJ/mol  
+      -analytic 	48.21233E-1    00.00000E+0    -18.52205E+1   00.00000E+0    00.00000E+0    
+
++1.000Ni+2     +2.000CO3-2    = Ni(CO3)2-2
+      log_k       +6.20             #03BAE/BRA; Uncertainty 03HUM/CUR
+      -analytic 	62.00000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000Ni+2     +1.000Edta-4   = Ni(Edta)-2
+      log_k       +20.54            #05HUM/AND
+      delta_h     -26.100   #kJ/mol 05HUM/AND
+#     Enthalpy of formation: -1785.912 kJ/mol  
+      -analytic 	15.96748E+0    00.00000E+0    13.63298E+2    00.00000E+0    00.00000E+0    
+
++1.000Ni+2     +2.000H+       +1.000Cit-3    = Ni(H2Cit)+
+      log_k       +13.19            #05HUM/AND
+      -analytic 	13.19000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000Ni+2     +1.000H+       +1.000Cit-3    = Ni(HCit)
+      log_k       +10.52            #05HUM/BER
+      -analytic 	10.52000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000Ni+2     +1.000H+       +1.000CO3-2    = Ni(HCO3)+
+      log_k       +11.73            #03BAE/BRA; Uncertainty 03HUM/CUR
+      -analytic 	11.73000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000Ni+2     +1.000H+       +1.000Edta-4   = Ni(HEdta)-
+      log_k       +24.20            #05HUM/AND
+      -analytic 	24.20000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000Ni+2     -1.000H+       +1.000H2(PO4)- = Ni(HPO4)
+      log_k       -4.16             #05GAM/BUG
+      -analytic 	-41.60000E-1   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000Ni+2     +2.000HS-      = Ni(HS)2
+      log_k       +11.10            #02HUM/BER
+      -analytic 	11.10000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000Ni+2     +1.000Malonate-2 = Ni(Malonate)
+      log_k       +4.39             #13GRI/CAM
+      -analytic 	43.90000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000Ni+2     +2.000Malonate-2 = Ni(Malonate)2-2
+      log_k       +8.15             #98KHA/RAD
+      -analytic 	81.50000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000Ni+2     +1.000NH3      = Ni(NH3)+2
+      log_k       +2.61             #70LET
+      -analytic 	26.10000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000Ni+2     +2.000NH3      = Ni(NH3)2+2
+      log_k       +4.76             #70LET
+      -analytic 	47.60000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000Ni+2     +3.000NH3      = Ni(NH3)3+2
+      log_k       +6.79             #70LET
+      -analytic 	67.90000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000Ni+2     +4.000NH3      = Ni(NH3)4+2
+      log_k       +8.34             #70LET
+      -analytic 	83.40000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000Ni+2     +1.000NO3-     = Ni(NO3)+
+      log_k       +0.50             #05GAM/BUG
+      -analytic 	50.00000E-2    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000Ni+2     +2.000NO3-     = Ni(NO3)2
+      log_k       -0.60             #76SMI/MAR in 89BAE/McK; Uncertainty is by analogy with Ni(NO3)+ and is preliminary.
+      -analytic 	-60.00000E-2   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000Ni+2     +1.000Nta-3    = Ni(Nta)-
+      log_k       +12.75            #95AKR/BOU
+      -analytic 	12.75000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000Ni+2     +2.000Nta-3    = Ni(Nta)2-4
+      log_k       +16.95            #95AKR/BOU
+      -analytic 	16.95000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000Ni+2     -1.000H+       +1.000Edta-4   +1.000H2O      = Ni(OH)(Edta)-3
+      log_k       +6.50             #04FEL/QAF
+      -analytic 	65.00000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000Ni+2     -1.000H+       +1.000HIsa-    +1.000H2O      = Ni(OH)(HIsa)
+      log_k       -6.50             #18GON/GAO
+      -analytic 	-65.00000E-1   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000Ni+2     -1.000H+       +1.000Nta-3    +1.000H2O      = Ni(OH)(Nta)-2
+      log_k       +1.47             #95AKR/BOU
+      -analytic 	14.70000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000Ni+2     -1.000H+       +1.000H2O      = Ni(OH)+
+      log_k       -9.54             #05GAM/BUG
+      delta_h     +53.800   #kJ/mol 05GAM/BUG
+#     Enthalpy of formation: -287.042  kJ/mol  
+      -analytic 	-11.46446E-2   00.00000E+0    -28.10170E+2   00.00000E+0    00.00000E+0    
+
++1.000Ni+2     -2.000H+       +2.000H2O      = Ni(OH)2
+      log_k       -18.00            #49GAY/GAR reevaluated in 05GAM/BUG
+      -analytic 	-18.00000E+0   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000Ni+2     -2.000H+       +1.000HIsa-    +2.000H2O      = Ni(OH)2(HIsa)-
+      log_k       -17.60            #18GON/GAO
+      -analytic 	-17.60000E+0   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000Ni+2     -3.000H+       +1.000H2(PO4)- +2.000H2O      = Ni(OH)2(HPO4)-2
+      log_k       -23.24            #95LEM
+      -analytic 	-23.24000E+0   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000Ni+2     -3.000H+       +1.000HIsa-    +3.000H2O      = Ni(OH)3(HIsa)-2
+      log_k       -31.00            #18GON/GAO
+      -analytic 	-31.00000E+0   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000Ni+2     +1.000Ox-2     = Ni(Ox)
+      log_k       +5.19             #05HUM/AND
+      delta_h     +0.000    #kJ/mol 05HUM/AND
+#     Enthalpy of formation: -885.672  kJ/mol  
+      -analytic 	51.90000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000Ni+2     +2.000Ox-2     = Ni(Ox)2-2
+      log_k       +7.64             #05HUM/AND
+      delta_h     -7.800    #kJ/mol 05HUM/AND
+#     Enthalpy of formation: -1724.132 kJ/mol  
+      -analytic 	62.73499E-1    00.00000E+0    40.74224E+1    00.00000E+0    00.00000E+0    
+
++1.000Ni+2     +1.000Phthalat-2 = Ni(Phthalat)
+      log_k       +3.00             #11GRI/COL2
+      -analytic 	30.00000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000Ni+2     +1.000Pyrophos-4 = Ni(Pyrophos)-2
+      log_k       +8.73             #05GAM/BUG
+      -analytic 	87.30000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000Ni+2     +1.000S2O3-2   = Ni(S2O3)
+      log_k       +2.06             #51DEU/HEI in 64SIL/MAR
+      -analytic 	20.60000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000Ni+2     +1.000SeO4-2   = Ni(SeO4)
+      log_k       +2.67             #05OLI/NOL
+      delta_h     -0.680    #kJ/mol 
+#     Enthalpy of formation: -659.192  kJ/mol  
+      -analytic 	25.50869E-1    00.00000E+0    35.51887E+0    00.00000E+0    00.00000E+0    
+
++1.000Ni+2     +1.000SO4-2    = Ni(SO4)
+      log_k       +2.35             #05GAM/BUG
+      delta_h     +5.660    #kJ/mol 05GAM/BUG
+#     Enthalpy of formation: -958.692  kJ/mol  
+      -analytic 	33.41589E-1    00.00000E+0    -29.56424E+1   00.00000E+0    00.00000E+0    
+
++1.000Ni+2     +2.000SO4-2    = Ni(SO4)2-2
+      log_k       +3.01             #89BAE/McK
+      -analytic 	30.10000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++2.000Ni+2     -1.000H+       +1.000H2O      = Ni2(OH)+3
+      log_k       -10.60            #05GAM/BUG
+      delta_h     +45.900   #kJ/mol 05GAM/BUG
+#     Enthalpy of formation: -349.954  kJ/mol  
+      -analytic 	-25.58665E-1   00.00000E+0    -23.97524E+2   00.00000E+0    00.00000E+0    
+
++4.000Ni+2     -4.000H+       +4.000H2O      = Ni4(OH)4+4
+      log_k       -27.52            #05GAM/BUG
+      delta_h     +190.000  #kJ/mol 05GAM/BUG
+#     Enthalpy of formation: -1173.368 kJ/mol  
+      -analytic 	57.66571E-1    00.00000E+0    -99.24391E+2   00.00000E+0    00.00000E+0    
+
++1.000Ni+2     +1.000Cl-      = NiCl+
+      log_k       +0.08             #05GAM/BUG
+      -analytic 	80.00000E-3    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000Ni+2     +1.000F-       = NiF+
+      log_k       +1.43             #05GAM/BUG
+      delta_h     +9.500    #kJ/mol 05GAM/BUG
+#     Enthalpy of formation: -380.862  kJ/mol  
+      -analytic 	30.94329E-1    00.00000E+0    -49.62196E+1   00.00000E+0    00.00000E+0    
+
++1.000Ni+2     +1.000H+       +1.000AsO4-3   = NiHAsO4
+      log_k       +14.50            
+      -analytic 	14.50000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000Ni+2     +1.000H+       +1.000Pyrophos-4 = NiHPyrophos-
+      log_k       +14.54            #05GAM/BUG
+      -analytic 	14.54000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000Ni+2     +1.000HS-      = NiHS+
+      log_k       +5.50             #02HUM/BER
+      -analytic 	55.00000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000Np+4     +1.000Acetate- = Np(Acetate)+3
+      log_k       +5.83             #12GRI/GAR2
+      -analytic 	58.30000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000Np+4     +2.000Acetate- = Np(Acetate)2+2
+      log_k       +10.00            #11RIC/GRI
+      -analytic 	10.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000Np+3     +1.000CO3-2    = Np(CO3)+
+      log_k       +7.67             #Estimated by correlation with An(III) in function of ionic radii
+      delta_h     +19.064   #kJ/mol 
+#     Enthalpy of formation: -1183.350 kJ/mol  
+      -analytic 	11.00987E+0    00.00000E+0    -99.57821E+1   00.00000E+0    00.00000E+0    
+
++1.000Np+3     +2.000CO3-2    = Np(CO3)2-
+      log_k       +12.60            #Estimated by correlation with An(III) in function of ionic radii
+      -analytic 	12.60000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000Np+3     +3.000CO3-2    = Np(CO3)3-3
+      log_k       +15.66            #01LEM/FUG
+      -analytic 	15.66000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000Np+4     +4.000CO3-2    = Np(CO3)4-4
+      log_k       +36.68            #01LEM/FUG
+      -analytic 	36.68000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000Np+4     +5.000CO3-2    = Np(CO3)5-6
+      log_k       +35.61            #01LEM/FUG
+      delta_h     -1.595    #kJ/mol 
+#     Enthalpy of formation: -3933.768 kJ/mol  
+      -analytic 	35.33057E+0    00.00000E+0    83.31265E+0    00.00000E+0    00.00000E+0    
+
++1.000Np+4     +1.000Edta-4   = Np(Edta)
+      log_k       +31.20            #05HUM/AND
+      -analytic 	31.20000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000Np+3     +1.000Edta-4   = Np(Edta)-
+      log_k       +19.90            #Recommended in 05HUM/AND
+      -analytic 	19.90000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000Np+3     +1.000H2(PO4)- = Np(H2PO4)+2
+      log_k       +2.39             #Estimated by correlation with An(III) in function of ionic radii.
+      -analytic 	23.90000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000Np+3     +1.000H+       +1.000Edta-4   = Np(HEdta)
+      log_k       +22.02            #Analogy with Pu(HEdta)
+      -analytic 	22.02000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000Np+3     -1.000H+       +1.000H2(PO4)- = Np(HPO4)+
+      log_k       -1.88             #Estimated by correlation with An(III) in function of ionic radii
+      -analytic 	-18.80000E-1   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000Np+3     -2.000H+       +2.000H2(PO4)- = Np(HPO4)2-
+      log_k       -5.61             #Estimated by correlation with An(III) in function of ionic radii
+      -analytic 	-56.10000E-1   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000Np+4     +1.000NO3-     = Np(NO3)+3
+      log_k       +1.90             #01LEM/FUG
+      -analytic 	19.00000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000Np+3     +1.000Nta-3    = Np(Nta)
+      log_k       +13.00            #95AKR/BOU
+      -analytic 	13.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000Np+4     +1.000Nta-3    = Np(Nta)+
+      log_k       +20.70            #95AKR/BOU
+      -analytic 	20.70000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000Np+3     -1.000H+       +1.000H2O      = Np(OH)+2
+      log_k       -6.80             #01LEM/FUG
+      delta_h     +36.997   #kJ/mol 
+#     Enthalpy of formation: -776.017  kJ/mol  
+      -analytic 	-31.84038E-2   00.00000E+0    -19.32488E+2   00.00000E+0    00.00000E+0    
+
++1.000Np+4     -1.000H+       +1.000H2O      = Np(OH)+3
+      log_k       +0.55             #03GUI/FAN
+      delta_h     +26.743   #kJ/mol 
+#     Enthalpy of formation: -815.109  kJ/mol  
+      -analytic 	52.35172E-1    00.00000E+0    -13.96884E+2   00.00000E+0    00.00000E+0    
+
++1.000Np+4     -2.000H+       +2.000CO3-2    +2.000H2O      = Np(OH)2(CO3)2-2
+      log_k       +16.92            #99RAI/HES2
+      -analytic 	16.92000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000Np+3     -2.000H+       +2.000H2O      = Np(OH)2+
+      log_k       -17.00            #80ALL/KIP
+      delta_h     +103.262  #kJ/mol 
+#     Enthalpy of formation: -995.582  kJ/mol  
+      -analytic 	10.90726E-1    00.00000E+0    -53.93750E+2   00.00000E+0    00.00000E+0    
+
++1.000Np+4     -2.000H+       +2.000H2O      = Np(OH)2+2
+      log_k       +0.35             #03GUI/FAN
+      delta_h     +44.742   #kJ/mol 
+#     Enthalpy of formation: -1082.939 kJ/mol  
+      -analytic 	81.88462E-1    00.00000E+0    -23.37037E+2   00.00000E+0    00.00000E+0    
+
++1.000Np+4     -2.000H+       +1.000Edta-4   +2.000H2O      = Np(OH)2Edta-2
+      log_k       +18.24            #23ROD/COL
+      -analytic 	18.24000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000Np+3     -3.000H+       +3.000H2O      = Np(OH)3
+      log_k       -27.00            #80ALL/KIP
+      delta_h     +159.163  #kJ/mol 
+#     Enthalpy of formation: -1225.510 kJ/mol  
+      -analytic 	88.41606E-2    00.00000E+0    -83.13662E+2   00.00000E+0    00.00000E+0    
+
++1.000Np+4     -3.000H+       +3.000H2O      = Np(OH)3+
+      log_k       -2.80             #01NEC/KIM, 99NEC
+      delta_h     +70.765   #kJ/mol 
+#     Enthalpy of formation: -1342.745 kJ/mol  
+      -analytic 	95.97496E-1    00.00000E+0    -36.96313E+2   00.00000E+0    00.00000E+0    
+
++1.000Np+4     -3.000H+       +1.000Edta-4   +3.000H2O      = Np(OH)3Edta-3
+      log_k       +8.62             #23ROD/COL
+      -analytic 	86.20000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000Np+4     -4.000H+       +4.000H2O      = Np(OH)4
+      log_k       -8.30             #20GRE/GAO
+      delta_h     +100.980  #kJ/mol 
+#     Enthalpy of formation: -1598.360 kJ/mol  
+      -analytic 	93.90937E-1    00.00000E+0    -52.74553E+2   00.00000E+0    00.00000E+0    
+
++1.000Np+4     -4.000H+       +1.000HGlu-    +4.000H2O      = Np(OH)4(HGlu)-
+      log_k       -5.89             #Analogy with An(IV)-ISA
+      -analytic 	-58.90000E-1   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000Np+4     -4.000H+       +2.000HGlu-    +4.000H2O      = Np(OH)4(HGlu)2-2
+      log_k       -3.69             #Analogy with An(IV)-ISA
+      -analytic 	-36.90000E-1   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000Np+4     -4.000H+       +1.000HIsa-    +4.000H2O      = Np(OH)4(HIsa)-
+      log_k       -5.89             #23ROD/COL
+      -analytic 	-58.90000E-1   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000Np+4     -4.000H+       +2.000HIsa-    +4.000H2O      = Np(OH)4(HIsa)2-2
+      log_k       -3.69             #23ROD/COL
+      -analytic 	-36.90000E-1   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000Np+4     -1.000H+       +1.000Edta-4   +1.000H2O      = Np(OH)Edta-
+      log_k       +23.73            #23ROD/COL
+      -analytic 	23.73000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000Np+4     +1.000Ox-2     = Np(Ox)+2
+      log_k       +11.16            #12GRI/GAR2
+      -analytic 	11.16000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000Np+4     +2.000Ox-2     = Np(Ox)2
+      log_k       +19.94            #12GRI/GAR2
+      -analytic 	19.94000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000Np+4     +3.000Ox-2     = Np(Ox)3-2
+      log_k       +25.19            #12GRI/GAR2
+      -analytic 	25.19000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000Np+3     -2.000H+       +1.000H2(PO4)- = Np(PO4)
+      log_k       -8.07             #Estimated by correlation with An(III) in function of ionic radii
+      -analytic 	-80.70000E-1   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000Np+3     -4.000H+       +2.000H2(PO4)- = Np(PO4)2-3
+      log_k       -20.03            #Estimated by correlation with An(III) in function of ionic radii
+      -analytic 	-20.03000E+0   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000Np+3     +1.000SO4-2    = Np(SO4)+
+      log_k       +3.72             #Estimated by correlation with An(III) in function of ionic radii
+      delta_h     +21.188   #kJ/mol 
+#     Enthalpy of formation: -1415.336 kJ/mol  
+      -analytic 	74.31978E-1    00.00000E+0    -11.06726E+2   00.00000E+0    00.00000E+0    
+
++1.000Np+4     +1.000SO4-2    = Np(SO4)+2
+      log_k       +6.85             #01LEM/FUG
+      delta_h     +29.840   #kJ/mol 01LEM/FUG
+#     Enthalpy of formation: -1435.522 kJ/mol  
+      -analytic 	12.07774E+0    00.00000E+0    -15.58652E+2   00.00000E+0    00.00000E+0    
+
++1.000Np+4     +2.000SO4-2    = Np(SO4)2
+      log_k       +11.05            #01LEM/FUG
+      delta_h     +55.380   #kJ/mol 01LEM/FUG
+#     Enthalpy of formation: -2319.322 kJ/mol  
+      -analytic 	20.75216E+0    00.00000E+0    -28.92699E+2   00.00000E+0    00.00000E+0    
+
++1.000Np+3     +2.000SO4-2    = Np(SO4)2-
+      log_k       +5.16             #Estimated by correlation with An(III) in function of ionic radii
+      -analytic 	51.60000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000Np+4     +1.000Br-      = NpBr+3
+      log_k       +1.55             #Estimated by correlation with An(IV) in function of ionic radii
+      -analytic 	15.50000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000Np+4     +1.000Cl-      = NpCl+3
+      log_k       +1.50             #01LEM/FUG
+      delta_h     +24.173   #kJ/mol 
+#     Enthalpy of formation: -698.928  kJ/mol  
+      -analytic 	57.34928E-1    00.00000E+0    -12.62644E+2   00.00000E+0    00.00000E+0    
+
++1.000Np+4     +1.000F-       = NpF+3
+      log_k       +8.96             #01LEM/FUG
+      delta_h     +1.500    #kJ/mol 01LEM/FUG
+#     Enthalpy of formation: -889.872  kJ/mol  
+      -analytic 	92.22789E-1    00.00000E+0    -78.35046E+0   00.00000E+0    00.00000E+0    
+
++1.000Np+4     +2.000F-       = NpF2+2
+      log_k       +15.70            #01LEM/FUG
+      delta_h     +15.928   #kJ/mol 
+#     Enthalpy of formation: -1210.793 kJ/mol  
+      -analytic 	18.49047E+0    00.00000E+0    -83.19774E+1   00.00000E+0    00.00000E+0    
+
++1.000Np+4     +3.000F-       = NpF3+
+      log_k       +20.05            #01LEM/FUG
+      -analytic 	20.05000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000Np+4     +4.000F-       = NpF4
+      log_k       +25.95            #01LEM/FUG
+      -analytic 	25.95000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000Np+4     +1.000I-       = NpI+3
+      log_k       +1.50             #01LEM/FUG
+      -analytic 	15.00000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000NpO2+    +1.000Acetate- = NpO2(Acetate)
+      log_k       +1.32             #11RIC/GRI
+      -analytic 	13.20000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000NpO2+    +2.000Acetate- = NpO2(Acetate)2-
+      log_k       +3.42             #09TAK/TAK
+      -analytic 	34.20000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000NpO2+    +3.000Acetate- = NpO2(Acetate)3-2
+      log_k       +3.57             #09TAK/TAK
+      -analytic 	35.70000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000NpO2+    +1.000Cit-3    = NpO2(Cit)-2
+      log_k       +3.68             #05HUM/AND
+      -analytic 	36.80000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000NpO2+    +1.000CO3-2    = NpO2(CO3)-
+      log_k       +4.96             #01LEM/FUG
+      delta_h     +59.912   #kJ/mol 
+#     Enthalpy of formation: -1593.499 kJ/mol  
+      -analytic 	15.45613E+0    00.00000E+0    -31.29422E+2   00.00000E+0    00.00000E+0    
+
++1.000NpO2+2   -2.000H+       +1.000CO3-2    +2.000H2O      = NpO2(CO3)(OH)2-2
+      log_k       -7.69             #99CHO/BRO
+      -analytic 	-76.90000E-1   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000NpO2+2   +2.000CO3-2    = NpO2(CO3)2-2
+      log_k       +15.00            #Upper limit value in 20GRE/GAO
+      -analytic 	15.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000NpO2+    +2.000CO3-2    = NpO2(CO3)2-3
+      log_k       +6.53             #01LEM/FUG
+      delta_h     +39.024   #kJ/mol 
+#     Enthalpy of formation: -2289.617 kJ/mol  
+      -analytic 	13.36671E+0    00.00000E+0    -20.38365E+2   00.00000E+0    00.00000E+0    
+
++1.000NpO2+    -1.000H+       +2.000CO3-2    +1.000H2O      = NpO2(CO3)2OH-4
+      log_k       -5.31             #01LEM/FUG
+      -analytic 	-53.10000E-1   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000NpO2+2   +3.000CO3-2    = NpO2(CO3)3-4
+      log_k       +19.90            #20GRE/GAO
+      delta_h     -41.900   #kJ/mol 01LEM/FUG
+#     Enthalpy of formation: -2928.323 kJ/mol  
+      -analytic 	12.55944E+0    00.00000E+0    21.88589E+2    00.00000E+0    00.00000E+0    
+
++1.000NpO2+    +3.000CO3-2    = NpO2(CO3)3-5
+      log_k       +5.50             
+      delta_h     -13.249   #kJ/mol 
+#     Enthalpy of formation: -3017.120 kJ/mol  01LEM/FUG
+      -analytic 	31.78875E-1    00.00000E+0    69.20435E+1    00.00000E+0    00.00000E+0    
+
++1.000NpO2+    +1.000Edta-4   = NpO2(Edta)-3
+      log_k       +9.23             #05HUM/AND
+      -analytic 	92.30000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000NpO2+    +2.000H+       +1.000Edta-4   = NpO2(H2Edta)-
+      log_k       +22.51            #05HUM/AND
+      -analytic 	22.51000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000NpO2+    +1.000H2(PO4)- = NpO2(H2PO4)
+      log_k       +1.40             #20GRE/GAO
+      -analytic 	14.00000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000NpO2+    +1.000H+       +1.000Edta-4   = NpO2(HEdta)-2
+      log_k       +17.06            #05HUM/AND
+      -analytic 	17.06000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000NpO2+    +1.000HGlu-    = NpO2(HGlu)
+      log_k       +1.68             #06ZHA/CLA
+      -analytic 	16.80000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000NpO2+    +2.000HGlu-    = NpO2(HGlu)2-
+      log_k       +2.39             #06ZHA/CLA
+      -analytic 	23.90000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000NpO2+    +1.000H+       +1.000Nta-3    = NpO2(HNta)-
+      log_k       +11.70            #95AKR/BOU
+      -analytic 	11.70000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000NpO2+2   -1.000H+       +1.000H2(PO4)- = NpO2(HPO4)
+      log_k       -1.01             #01LEM/FUG
+      delta_h     +92.195   #kJ/mol 
+#     Enthalpy of formation: -2071.137 kJ/mol  
+      -analytic 	15.14187E+0    00.00000E+0    -48.15680E+2   00.00000E+0    00.00000E+0    
+
++1.000NpO2+    -1.000H+       +1.000H2(PO4)- = NpO2(HPO4)-
+      log_k       -4.26             #20GRE/GAO
+      delta_h     -7.400    #kJ/mol 20GRE/GAO
+#     Enthalpy of formation: -2288.181 kJ/mol  
+      -analytic 	-55.56424E-1   00.00000E+0    38.65289E+1    00.00000E+0    00.00000E+0    
+
++1.000NpO2+2   -2.000H+       +2.000H2(PO4)- = NpO2(HPO4)2-2
+      log_k       -4.92             #01LEM/FUG
+      -analytic 	-49.20000E-1   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000NpO2+2   +1.000NO3-     = NpO2(NO3)+
+      log_k       +0.10             #12GRI/GAR2 in analogy to UO2(NO3)+
+      -analytic 	10.00000E-2    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000NpO2+    +1.000Nta-3    = NpO2(Nta)-2
+      log_k       +7.46             #95AKR/BOU
+      -analytic 	74.60000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000NpO2+    -1.000H+       +1.000H2O      = NpO2(OH)
+      log_k       -11.30            #01LEM/FUG
+      delta_h     +64.785   #kJ/mol 
+#     Enthalpy of formation: -1199.226 kJ/mol  
+      -analytic 	49.84480E-3    00.00000E+0    -33.83956E+2   00.00000E+0    00.00000E+0    
+
++1.000NpO2+2   -1.000H+       +1.000H2O      = NpO2(OH)+
+      log_k       -5.10             #01LEM/FUG
+      delta_h     +42.956   #kJ/mol 
+#     Enthalpy of formation: -1103.606 kJ/mol  
+      -analytic 	24.25568E-1    00.00000E+0    -22.43748E+2   00.00000E+0    00.00000E+0    
+
++1.000NpO2+2   -2.000H+       +2.000H2O      = NpO2(OH)2
+      log_k       -12.21            #Estimated by correlation with An(VI) in funciton of ionic radii
+      -analytic 	-12.21000E+0   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000NpO2+    -2.000H+       +2.000H2O      = NpO2(OH)2-
+      log_k       -23.60            #01LEM/FUG
+      delta_h     +118.610  #kJ/mol 
+#     Enthalpy of formation: -1431.230 kJ/mol  
+      -analytic 	-28.20420E-1   00.00000E+0    -61.95432E+2   00.00000E+0    00.00000E+0    
+
++1.000NpO2+2   -3.000H+       +3.000H2O      = NpO2(OH)3-
+      log_k       -21.20            #20GRE/GAO
+      -analytic 	-21.20000E+0   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000NpO2+2   -4.000H+       +4.000H2O      = NpO2(OH)4-2
+      log_k       -32.00            #20GRE/GAO
+      -analytic 	-32.00000E+0   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000NpO2+    +1.000Ox-2     = NpO2(Ox)-
+      log_k       +3.90             #05HUM/AND
+      delta_h     -1.300    #kJ/mol 20MAI/TRU
+#     Enthalpy of formation: -1810.141 kJ/mol  
+      -analytic 	36.72250E-1    00.00000E+0    67.90373E+0    00.00000E+0    00.00000E+0    
+
++1.000NpO2+    +2.000Ox-2     = NpO2(Ox)2-3
+      log_k       +5.80             #05HUM/AND
+      delta_h     -8.700    #kJ/mol 20MAI/TRU
+#     Enthalpy of formation: -2648.201 kJ/mol  
+      -analytic 	42.75825E-1    00.00000E+0    45.44326E+1    00.00000E+0    00.00000E+0    
+
++1.000NpO2+2   +1.000SO4-2    = NpO2(SO4)
+      log_k       +3.28             #01LEM/FUG
+      delta_h     +16.700   #kJ/mol 01LEM/FUG
+#     Enthalpy of formation: -1753.373 kJ/mol  
+      -analytic 	62.05714E-1    00.00000E+0    -87.23018E+1   00.00000E+0    00.00000E+0    
+
++1.000NpO2+    +1.000SO4-2    = NpO2(SO4)-
+      log_k       +1.30             #20GRE/GAO
+      delta_h     +22.000   #kJ/mol 20GRE/GAO
+#     Enthalpy of formation: -1865.521 kJ/mol  
+      -analytic 	51.54235E-1    00.00000E+0    -11.49140E+2   00.00000E+0    00.00000E+0    
+
++1.000NpO2+2   +2.000SO4-2    = NpO2(SO4)2-2
+      log_k       +4.70             #01LEM/FUG
+      delta_h     +26.000   #kJ/mol 01LEM/FUG
+#     Enthalpy of formation: -2653.413 kJ/mol  
+      -analytic 	92.55004E-1    00.00000E+0    -13.58075E+2   00.00000E+0    00.00000E+0    
+
++1.000NpO2+    +1.000Cl-      = NpO2Cl
+      log_k       -0.93             #94NEC/KIM
+      delta_h     +25.971   #kJ/mol 
+#     Enthalpy of formation: -1119.289 kJ/mol  
+      -analytic 	36.19924E-1    00.00000E+0    -13.56560E+2   00.00000E+0    00.00000E+0    
+
++1.000NpO2+2   +1.000Cl-      = NpO2Cl+
+      log_k       +0.40             #01LEM/FUG
+      delta_h     +8.387    #kJ/mol 
+#     Enthalpy of formation: -1019.426 kJ/mol  
+      -analytic 	18.69339E-1    00.00000E+0    -43.80835E+1   00.00000E+0    00.00000E+0    
+
++1.000NpO2+2   +1.000CO3-2    = NpO2CO3
+      log_k       +9.86             #20GRE/GAO
+      -analytic 	98.60000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000NpO2+    +1.000F-       = NpO2F
+      log_k       +1.40             #20GRE/GAO
+      -analytic 	14.00000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000NpO2+2   +1.000F-       = NpO2F+
+      log_k       +4.57             #01LEM/FUG
+      delta_h     +1.400    #kJ/mol 
+#     Enthalpy of formation: -1194.682 kJ/mol  
+      -analytic 	48.15269E-1    00.00000E+0    -73.12709E+0   00.00000E+0    00.00000E+0    
+
++1.000NpO2+2   +2.000F-       = NpO2F2
+      log_k       +7.60             #01LEM/FUG
+      delta_h     +4.320    #kJ/mol 
+#     Enthalpy of formation: -1527.113 kJ/mol  
+      -analytic 	83.56832E-1    00.00000E+0    -22.56493E+1   00.00000E+0    00.00000E+0    
+
++1.000NpO2+    +2.000F-       = NpO2F2-
+      log_k       +1.90             #20GRE/GAO
+      -analytic 	19.00000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000NpO2+2   +1.000H2(PO4)- = NpO2H2PO4+
+      log_k       +3.32             #01LEM/FUG
+      -analytic 	33.20000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
+-1.000H+       +1.000H2O      = OH-
+      log_k       -14.00            
+      delta_h     +55.815   #kJ/mol 
+#     Enthalpy of formation: -230.015  kJ/mol  89COX/WAG
+      -analytic 	-42.21632E-1   00.00000E+0    -29.15420E+2   00.00000E+0    00.00000E+0    
+
+-1.000H+       +1.000Pa+4     +1.000H2O      = Pa(OH)+3
+      log_k       +0.84             #76BAE/MES
+      -analytic 	84.00000E-2    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
+-2.000H+       +1.000Pa+4     +2.000H2O      = Pa(OH)2+2
+      log_k       -0.02             #76BAE/MES
+      -analytic 	-20.00000E-3   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
+-3.000H+       +1.000Pa+4     +3.000H2O      = Pa(OH)3+
+      log_k       -1.50             #76BAE/MES
+      -analytic 	-15.00000E-1   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000H+       +1.000PaO2+    = PaO(OH)+2
+      log_k       +1.25             #Original data 03TRU/LEN and 04FOU/PER
+      delta_h     -5.700    #kJ/mol 03TRU/LEN
+      -analytic 	25.14029E-2    00.00000E+0    29.77317E+1    00.00000E+0    00.00000E+0    
+
++2.000H+       +1.000SO4-2    +1.000PaO2+    -1.000H2O      = PaO(SO4)+
+      log_k       +5.13             #07GIA/TRU
+      -analytic 	51.30000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++2.000H+       +2.000SO4-2    +1.000PaO2+    -1.000H2O      = PaO(SO4)2-
+      log_k       +8.24             #07GIA/TRU
+      -analytic 	82.40000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++2.000H+       +3.000SO4-2    +1.000PaO2+    -1.000H2O      = PaO(SO4)3-3
+      log_k       +9.83             #07GIA/TRU
+      -analytic 	98.30000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
+-1.000H+       +1.000PaO2+    +1.000H2O      = PaO2(OH)
+      log_k       -7.00             #Original data 03TRU/LEN and 04FOU/PER
+      delta_h     +61.000   #kJ/mol 03TRU/LEN
+      -analytic 	36.86741E-1    00.00000E+0    -31.86252E+2   00.00000E+0    00.00000E+0    
+
+-2.000H+       +1.000PaO2+    +2.000H2O      = PaO2(OH)2-
+      log_k       -16.40            #04FOU/PER
+      -analytic 	-16.40000E+0   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000Pb+2     +1.000B(OH)4-  = Pb(B(OH)4)+
+      log_k       +5.20             #80BAS
+      -analytic 	52.00000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000Pb+2     +3.000B(OH)4-  = Pb(B(OH)4)3-
+      log_k       +11.18            #80BAS
+      -analytic 	11.18000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000Pb+2     +1.000CO3-2    = Pb(CO3)
+      log_k       +7.00             #06BLA/PIA
+      delta_h     -3.015    #kJ/mol 
+#     Enthalpy of formation: -677.326  kJ/mol  
+      -analytic 	64.71795E-1    00.00000E+0    15.74844E+1    00.00000E+0    00.00000E+0    
+
++1.000Pb+2     +2.000CO3-2    = Pb(CO3)2-2
+      log_k       +10.13            #99LOT/OCH; Uncertainty to include available data.
+      -analytic 	10.13000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000Pb+2     +1.000Edta-4   = Pb(Edta)-2
+      log_k       +18.80            #04MAR/SMI
+      -analytic 	18.80000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000Pb+2     +2.000H+       +1.000Edta-4   = Pb(H2Edta)
+      log_k       +24.90            #04MAR/SMI
+      -analytic 	24.90000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000Pb+2     +1.000H2(PO4)- = Pb(H2PO4)+
+      log_k       +1.50             #74NRI
+      -analytic 	15.00000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000Pb+2     +1.000H+       +1.000Edta-4   = Pb(HEdta)-
+      log_k       +23.00            #04MAR/SMI
+      -analytic 	23.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000Pb+2     +2.000HS-      = Pb(HS)2
+      log_k       +15.01            #06BLA/PIA; Uncertainty to include available data.
+      delta_h     -65.579   #kJ/mol 
+#     Enthalpy of formation: -97.259   kJ/mol  
+      -analytic 	35.21052E-1    00.00000E+0    34.25430E+2    00.00000E+0    00.00000E+0    
+
++1.000Pb+2     +3.000HS-      = Pb(HS)3-
+      log_k       +16.26            #06BLA/PIA; Uncertainty to include available data.
+      delta_h     -73.329   #kJ/mol 
+#     Enthalpy of formation: -121.309  kJ/mol  
+      -analytic 	34.13311E-1    00.00000E+0    38.30240E+2    00.00000E+0    00.00000E+0    
+
++1.000Pb+2     +1.000NO3-     = Pb(NO3)+
+      log_k       +1.06             #99LOT/OCH
+      -analytic 	10.60000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000Pb+2     +2.000NO3-     = Pb(NO3)2
+      log_k       +1.48             #99LOT/OCH
+      delta_h     -11.012   #kJ/mol 
+#     Enthalpy of formation: -423.792  kJ/mol  
+      -analytic 	-44.92196E-2   00.00000E+0    57.51968E+1    00.00000E+0    00.00000E+0    
+
++1.000Pb+2     -1.000H+       +1.000H2O      = Pb(OH)+
+      log_k       -7.51             #99LOT/OCH; Uncertainty to include available data.
+      delta_h     +53.920   #kJ/mol 
+#     Enthalpy of formation: -230.990  kJ/mol  
+      -analytic 	19.36379E-1    00.00000E+0    -28.16438E+2   00.00000E+0    00.00000E+0    
+
++1.000Pb+2     -2.000H+       +2.000H2O      = Pb(OH)2
+      log_k       -16.95            #99LOT/OCH; Uncertainty to include available data.
+      delta_h     +97.824   #kJ/mol 
+#     Enthalpy of formation: -472.915  kJ/mol  
+      -analytic 	18.80291E-2    00.00000E+0    -51.09703E+2   00.00000E+0    00.00000E+0    
+
++1.000Pb+2     -3.000H+       +3.000H2O      = Pb(OH)3-
+      log_k       -27.20            #01PER/HEF
+      delta_h     +130.485  #kJ/mol 
+#     Enthalpy of formation: -726.085  kJ/mol  
+      -analytic 	-43.40009E-1   00.00000E+0    -68.15706E+2   00.00000E+0    00.00000E+0    
+
++1.000Pb+2     -4.000H+       +4.000H2O      = Pb(OH)4-2
+      log_k       -38.90            #01PER/HEF
+      delta_h     +197.474  #kJ/mol 
+#     Enthalpy of formation: -944.925  kJ/mol  
+      -analytic 	-43.04040E-1   00.00000E+0    -10.31479E+3   00.00000E+0    00.00000E+0    
+
++1.000Pb+2     +1.000Ox-2     = Pb(Ox)
+      log_k       +5.85             #13XIO/KIR
+      -analytic 	58.50000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000Pb+2     +2.000Ox-2     = Pb(Ox)2-2
+      log_k       +8.05             #13XIO/KIR
+      -analytic 	80.50000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000Pb+2     +1.000SeO3-2   = Pb(SeO3)
+      log_k       +5.73             #01SEB/POT2
+      -analytic 	57.30000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000Pb+2     +1.000SO4-2    = Pb(SO4)
+      log_k       +2.82             #99LOT/OCH; Uncertainty to include available data.
+      delta_h     +6.861    #kJ/mol 
+#     Enthalpy of formation: -901.559  kJ/mol  
+      -analytic 	40.21996E-1    00.00000E+0    -35.83750E+1   00.00000E+0    00.00000E+0    
+
++1.000Pb+2     +2.000SO4-2    = Pb(SO4)2-2
+      log_k       +3.47             #97MAR/SMI; Uncertainty to include available data.
+      -analytic 	34.70000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++2.000Pb+2     -1.000H+       +1.000H2O      = Pb2(OH)+3
+      log_k       -7.18             #99LOT/OCH; Uncertainty to include available data.
+      -analytic 	-71.80000E-1   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++4.000Pb+2     -4.000H+       +4.000H2O      = Pb4(OH)4+4
+      log_k       -20.63            #99LOT/OCH; Uncertainty to include available data.
+      delta_h     +82.038   #kJ/mol 
+#     Enthalpy of formation: -1057.601 kJ/mol  
+      -analytic 	-62.57559E-1   00.00000E+0    -42.85143E+2   00.00000E+0    00.00000E+0    
+
++6.000Pb+2     -8.000H+       +8.000H2O      = Pb6(OH)8+4
+      log_k       -42.68            #99LOT/OCH
+      delta_h     +192.157  #kJ/mol 
+#     Enthalpy of formation: -2088.961 kJ/mol  
+      -analytic 	-90.15539E-1   00.00000E+0    -10.03706E+3   00.00000E+0    00.00000E+0    
+
++1.000Pb+2     +1.000Br-      = PbBr+
+      log_k       +1.70             #82HÖG
+      delta_h     +4.220    #kJ/mol 
+#     Enthalpy of formation: -116.270  kJ/mol  
+      -analytic 	24.39312E-1    00.00000E+0    -22.04260E+1   00.00000E+0    00.00000E+0    
+
++1.000Pb+2     +2.000Br-      = PbBr2
+      log_k       +1.90             #82HÖG
+      delta_h     +10.979   #kJ/mol 
+#     Enthalpy of formation: -230.920  kJ/mol  
+      -analytic 	38.23438E-1    00.00000E+0    -57.34731E+1   00.00000E+0    00.00000E+0    
+
++1.000Pb+2     +3.000Br-      = PbBr3-
+      log_k       +2.90             #82HÖG
+      delta_h     +10.653   #kJ/mol 
+#     Enthalpy of formation: -352.656  kJ/mol  
+      -analytic 	47.66325E-1    00.00000E+0    -55.64449E+1   00.00000E+0    00.00000E+0    
+
++1.000Pb+2     +1.000Cl-      = PbCl+
+      log_k       +1.44             #97SVE/SHO; Uncertainty to include available data.
+      delta_h     +4.318    #kJ/mol 
+#     Enthalpy of formation: -161.841  kJ/mol  
+      -analytic 	21.96481E-1    00.00000E+0    -22.55448E+1   00.00000E+0    00.00000E+0    
+
++1.000Pb+2     +2.000Cl-      = PbCl2
+      log_k       +2.00             #97SVE/SHO; Uncertainty to include available data.
+      delta_h     +7.948    #kJ/mol 
+#     Enthalpy of formation: -325.291  kJ/mol  
+      -analytic 	33.92430E-1    00.00000E+0    -41.51530E+1   00.00000E+0    00.00000E+0    
+
++1.000Pb+2     +3.000Cl-      = PbCl3-
+      log_k       +1.69             #97SVE/SHO; 22. Uncertainty to include available data.
+      delta_h     +7.812    #kJ/mol 
+#     Enthalpy of formation: -492.507  kJ/mol  
+      -analytic 	30.58604E-1    00.00000E+0    -40.80492E+1   00.00000E+0    00.00000E+0    
+
++1.000Pb+2     +4.000Cl-      = PbCl4-2
+      log_k       +1.40             #97SVE/SHO; 22. Uncertainty to include available data.
+      delta_h     +1.324    #kJ/mol 
+#     Enthalpy of formation: -666.074  kJ/mol  
+      -analytic 	16.31955E-1    00.00000E+0    -69.15734E+0   00.00000E+0    00.00000E+0    
+
++1.000Pb+2     +1.000F-       = PbF+
+      log_k       +2.27             #99LOT/OCH
+      delta_h     -4.054    #kJ/mol 
+#     Enthalpy of formation: -338.484  kJ/mol  
+      -analytic 	15.59770E-1    00.00000E+0    21.17552E+1    00.00000E+0    00.00000E+0    
+
++1.000Pb+2     +2.000F-       = PbF2
+      log_k       +3.01             #99LOT/OCH
+      delta_h     -8.879    #kJ/mol 
+#     Enthalpy of formation: -678.659  kJ/mol  
+      -analytic 	14.54466E-1    00.00000E+0    46.37825E+1    00.00000E+0    00.00000E+0    
+
++1.000Pb+2     -1.000H+       +1.000H2(PO4)- = PbHPO4
+      log_k       -4.11             #74NRI
+      -analytic 	-41.10000E-1   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000Pb+2     +1.000I-       = PbI+
+      log_k       +1.98             #82HÖG
+      delta_h     +3.874    #kJ/mol 
+#     Enthalpy of formation: -51.986   kJ/mol  
+      -analytic 	26.58696E-1    00.00000E+0    -20.23531E+1   00.00000E+0    00.00000E+0    
+
++1.000Pb+2     +2.000I-       = PbI2
+      log_k       +3.15             #82HÖG
+      delta_h     +7.106    #kJ/mol 
+#     Enthalpy of formation: -105.533  kJ/mol  
+      -analytic 	43.94918E-1    00.00000E+0    -37.11722E+1   00.00000E+0    00.00000E+0    
+
++1.000Pb+2     +3.000I-       = PbI3-
+      log_k       +3.81             #82HÖG
+      delta_h     +3.163    #kJ/mol 
+#     Enthalpy of formation: -166.256  kJ/mol  
+      -analytic 	43.64134E-1    00.00000E+0    -16.52150E+1   00.00000E+0    00.00000E+0    
+
++1.000Pb+2     +4.000I-       = PbI4-2
+      log_k       +3.75             #82HÖG
+      delta_h     -15.561   #kJ/mol 
+#     Enthalpy of formation: -241.760  kJ/mol  
+      -analytic 	10.23830E-1    00.00000E+0    81.28076E+1    00.00000E+0    00.00000E+0    
+
++1.000Pb+2     +1.000Pyrophos-4 = PbPyrophos-2
+      log_k       +8.33             #82WAG/EVA
+      -analytic 	83.30000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000Pd+2     +1.000CO3-2    = Pd(CO3)
+      log_k       +6.83             #87BRO/WAN
+      delta_h     -8.843    #kJ/mol 
+#     Enthalpy of formation: -494.184  kJ/mol  
+      -analytic 	52.80773E-1    00.00000E+0    46.19021E+1    00.00000E+0    00.00000E+0    
+
++1.000Pd+2     +2.000CO3-2    = Pd(CO3)2-2
+      log_k       +12.53            #87BRO/WAN
+      -analytic 	12.53000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000Pd+2     +1.000NH3      = Pd(NH3)+2
+      log_k       +9.60             #68RAS/JOR
+      -analytic 	96.00000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000Pd+2     +2.000NH3      = Pd(NH3)2+2
+      log_k       +18.50            #68RAS/JOR
+      -analytic 	18.50000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000Pd+2     +3.000NH3      = Pd(NH3)3+2
+      log_k       +26.00            #68RAS/JOR
+      -analytic 	26.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000Pd+2     +4.000NH3      = Pd(NH3)4+2
+      log_k       +32.80            #68RAS/JOR
+      -analytic 	32.80000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
+-1.000H+       +1.000Pd+2     +1.000H2O      = Pd(OH)+
+      log_k       -1.86             #70NAB/KAL
+      delta_h     +11.908   #kJ/mol 
+#     Enthalpy of formation: -84.032   kJ/mol  
+      -analytic 	22.61920E-2    00.00000E+0    -62.19982E+1   00.00000E+0    00.00000E+0    
+
+-2.000H+       +1.000Pd+2     +2.000H2O      = Pd(OH)2
+      log_k       -3.49             #12RAI/YUI
+      delta_h     +13.576   #kJ/mol 
+#     Enthalpy of formation: -368.195  kJ/mol  
+      -analytic 	-11.11587E-1   00.00000E+0    -70.91239E+1   00.00000E+0    00.00000E+0    
+
+-3.000H+       +1.000Pd+2     +3.000H2O      = Pd(OH)3-
+      log_k       -15.48            #12RAI/YUI
+      delta_h     +52.289   #kJ/mol 
+#     Enthalpy of formation: -615.311  kJ/mol  
+      -analytic 	-63.19360E-1   00.00000E+0    -27.31245E+2   00.00000E+0    00.00000E+0    
+
++1.000Pd+2     +1.000SO4-2    = Pd(SO4)
+      log_k       +2.91             #87BRO/WAN
+      delta_h     +4.588    #kJ/mol 
+#     Enthalpy of formation: -714.862  kJ/mol  
+      -analytic 	37.13783E-1    00.00000E+0    -23.96479E+1   00.00000E+0    00.00000E+0    
+
++1.000Pd+2     +2.000SO4-2    = Pd(SO4)2-2
+      log_k       +4.17             #82HOG
+      -analytic 	41.70000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000Pd+2     +1.000Br-      = PdBr+
+      log_k       +5.77             #72ELD
+      delta_h     -30.145   #kJ/mol 
+#     Enthalpy of formation: +38.334   kJ/mol  
+      -analytic 	48.88227E-2    00.00000E+0    15.74583E+2    00.00000E+0    00.00000E+0    
+
++1.000Pd+2     +2.000Br-      = PdBr2
+      log_k       +10.06            #72ELD
+      delta_h     -57.714   #kJ/mol 
+#     Enthalpy of formation: -110.644  kJ/mol  
+      -analytic 	-51.05877E-3   00.00000E+0    30.14612E+2    00.00000E+0    00.00000E+0    
+
++1.000Pd+2     +3.000Br-      = PdBr3-
+      log_k       +13.75            #72ELD
+      delta_h     -92.390   #kJ/mol 
+#     Enthalpy of formation: -266.730  kJ/mol  
+      -analytic 	-24.36033E-1   00.00000E+0    48.25866E+2    00.00000E+0    00.00000E+0    
+
++1.000Pd+2     +4.000Br-      = PdBr4-2
+      log_k       +15.11            #72ELD
+      delta_h     -126.688  #kJ/mol 
+#     Enthalpy of formation: -422.437  kJ/mol  
+      -analytic 	-70.84785E-1   00.00000E+0    66.17375E+2    00.00000E+0    00.00000E+0    
+
++1.000Pd+2     +1.000Cl-      = PdCl+
+      log_k       +5.00             #12RAI/YUI
+      delta_h     -23.954   #kJ/mol 
+#     Enthalpy of formation: -1.145    kJ/mol  
+      -analytic 	80.34393E-2    00.00000E+0    12.51205E+2    00.00000E+0    00.00000E+0    
+
++1.000Pd+2     +2.000Cl-      = PdCl2
+      log_k       +8.42             #12RAI/YUI
+      delta_h     -48.037   #kJ/mol 
+#     Enthalpy of formation: -192.307  kJ/mol  
+      -analytic 	42.78852E-4    00.00000E+0    25.09147E+2    00.00000E+0    00.00000E+0    
+
++1.000Pd+2     +3.000Cl-      = PdCl3-
+      log_k       +10.93            #12RAI/YUI
+      delta_h     -77.749   #kJ/mol 
+#     Enthalpy of formation: -389.099  kJ/mol  
+      -analytic 	-26.91040E-1   00.00000E+0    40.61113E+2    00.00000E+0    00.00000E+0    
+
+-1.000H+       +1.000Pd+2     +3.000Cl-      +1.000H2O      = PdCl3(OH)-2
+      log_k       +2.42             #12RAI/YUI
+      -analytic 	24.20000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000Pd+2     +4.000Cl-      = PdCl4-2
+      log_k       +13.05            #12RAI/YUI
+      delta_h     -120.180  #kJ/mol 
+#     Enthalpy of formation: -598.610  kJ/mol  
+      -analytic 	-80.04632E-1   00.00000E+0    62.77439E+2    00.00000E+0    00.00000E+0    
+
++1.000Pd+2     +1.000I-       = PdI+
+      log_k       +10.40            #89BAE/McK
+      delta_h     -58.206   #kJ/mol 
+#     Enthalpy of formation: +74.903   kJ/mol  
+      -analytic 	20.27465E-2    00.00000E+0    30.40311E+2    00.00000E+0    00.00000E+0    
+
++1.000Pd+2     +2.000I-       = PdI2
+      log_k       +14.50            #97BOU
+      delta_h     -83.425   #kJ/mol 
+#     Enthalpy of formation: -7.096    kJ/mol  
+      -analytic 	-11.54326E-2   00.00000E+0    43.57591E+2    00.00000E+0    00.00000E+0    
+
++1.000Pd+2     +3.000I-       = PdI3-
+      log_k       +18.60            #97BOU
+      delta_h     -121.755  #kJ/mol 
+#     Enthalpy of formation: -102.205  kJ/mol  
+      -analytic 	-27.30560E-1   00.00000E+0    63.59707E+2    00.00000E+0    00.00000E+0    
+
++1.000Pd+2     +4.000I-       = PdI4-2
+      log_k       +24.64            
+      delta_h     -190.061  #kJ/mol 
+#     Enthalpy of formation: -227.291  kJ/mol  
+      -analytic 	-86.57258E-1   00.00000E+0    99.27577E+2    00.00000E+0    00.00000E+0    
+
+-2.000H+       +1.000H2(PO4)- = PO4-3
+      log_k       -19.56            #89COX/WAG
+      delta_h     +18.200   #kJ/mol 
+#     Enthalpy of formation: -1284.400 kJ/mol  89COX/WAG
+      -analytic 	-16.37150E+0   00.00000E+0    -95.06522E+1   00.00000E+0    00.00000E+0    
+
++1.000Pu+3     +1.000Acetate- = Pu(Acetate)+2
+      log_k       +2.85             #69MOS
+      -analytic 	28.50000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000Pu+4     +1.000Acetate- = Pu(Acetate)+3
+      log_k       +5.93             #62SCH/NEB
+      -analytic 	59.30000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000Pu+3     +2.000Acetate- = Pu(Acetate)2+
+      log_k       +5.06             #69MOS
+      -analytic 	50.60000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000Pu+4     +2.000Acetate- = Pu(Acetate)2+2
+      log_k       +10.09            #62SCH/NEB
+      -analytic 	10.09000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000Pu+3     +3.000Acetate- = Pu(Acetate)3
+      log_k       +6.57             #69MOS
+      -analytic 	65.70000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000Pu+3     +1.000Cit-3    = Pu(Cit)
+      log_k       +8.55             #Analogy with Am
+      -analytic 	85.50000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000Pu+3     +2.000Cit-3    = Pu(Cit)2-3
+      log_k       +13.90            #Analogy with Am
+      -analytic 	13.90000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000Pu+3     +1.000CO3-2    = Pu(CO3)+
+      log_k       +7.64             #Estimated by correlation with An(III) in function of ionic radii
+      delta_h     +14.742   #kJ/mol 
+#     Enthalpy of formation: -1252.279 kJ/mol  
+      -analytic 	10.22269E+0    00.00000E+0    -77.00283E+1   00.00000E+0    00.00000E+0    
+
++1.000Pu+3     +2.000CO3-2    = Pu(CO3)2-
+      log_k       +12.54            #Estimated by correlation with An(III) in function of ionic radii
+      -analytic 	12.54000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000Pu+3     +3.000CO3-2    = Pu(CO3)3-3
+      log_k       +15.20            #Estimated by correlation with An(III) in function of ionic radii
+      -analytic 	15.20000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000Pu+4     +4.000CO3-2    = Pu(CO3)4-4
+      log_k       +37.00            #03GUI/FAN
+      -analytic 	37.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000Pu+4     +5.000CO3-2    = Pu(CO3)5-6
+      log_k       +35.65            #03GUI/FAN
+      -analytic 	35.65000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000Pu+4     +1.000Edta-4   = Pu(Edta)
+      log_k       +31.80            #Recommended in 05HUM/AND
+      -analytic 	31.80000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000Pu+3     +1.000Edta-4   = Pu(Edta)-
+      log_k       +20.18            #05HUM/AND
+      delta_h     -8.700    #kJ/mol 05HUM/AND
+#     Enthalpy of formation: -2305.290 kJ/mol  
+      -analytic 	18.65583E+0    00.00000E+0    45.44326E+1    00.00000E+0    00.00000E+0    
+
++1.000Pu+3     +1.000H2(PO4)- = Pu(H2PO4)+2
+      log_k       +2.20             #10RAI/MOO
+      -analytic 	22.00000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000Pu+3     +1.000H+       +1.000Cit-3    = Pu(HCit)+
+      log_k       +12.86            #Analogy with Am
+      -analytic 	12.86000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000Pu+3     +2.000H+       +2.000Cit-3    = Pu(HCit)2-
+      log_k       +23.52            #Analogy with Am
+      -analytic 	23.52000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000Pu+3     +1.000H+       +1.000Edta-4   = Pu(HEdta)
+      log_k       +22.02            #05HUM/AND
+      -analytic 	22.02000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000Pu+3     -1.000H+       +1.000H2(PO4)- = Pu(HPO4)+
+      log_k       -1.81             #Estimated by correlation with An(III) in function of ionic radii
+      -analytic 	-18.10000E-1   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000Pu+3     -2.000H+       +2.000H2(PO4)- = Pu(HPO4)2-
+      log_k       -5.45             #Estimated by correlation with An(III) in function of ionic radii
+      -analytic 	-54.50000E-1   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000Pu+3     +1.000NO3-     = Pu(NO3)+2
+      log_k       +1.33             #95SIL/BID, LogK selected in analogy to Am (NEA recommendation 95SIL/BID)
+      -analytic 	13.30000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000Pu+4     +1.000NO3-     = Pu(NO3)+3
+      log_k       +1.95             #01LEM/FUG
+      -analytic 	19.50000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000Pu+3     +1.000Nta-3    = Pu(Nta)
+      log_k       +13.10            #95AKR/BOU
+      -analytic 	13.10000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000Pu+4     +1.000Nta-3    = Pu(Nta)+
+      log_k       +25.72            #16BON/AUP
+      -analytic 	25.72000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000Pu+3     -1.000H+       +1.000H2O      = Pu(OH)+2
+      log_k       -6.18             #20GRE/GAO
+      delta_h     +30.753   #kJ/mol 
+#     Enthalpy of formation: -846.866  kJ/mol  
+      -analytic 	-79.23057E-2   00.00000E+0    -16.06341E+2   00.00000E+0    00.00000E+0    
+
++1.000Pu+4     -1.000H+       +1.000H2O      = Pu(OH)+3
+      log_k       +0.60             #99NEC, 01NEC/KIM, 03GUI/FAN
+      delta_h     +22.922   #kJ/mol 
+#     Enthalpy of formation: -802.803  kJ/mol  
+      -analytic 	46.15762E-1    00.00000E+0    -11.97299E+2   00.00000E+0    00.00000E+0    
+
++1.000Pu+4     -2.000H+       +2.000CO3-2    +2.000H2O      = Pu(OH)2(CO3)2-2
+      log_k       +18.21            #99RAI/HES1
+      -analytic 	18.21000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000Pu+3     -2.000H+       +1.000HGlu-    +2.000H2O      = Pu(OH)2(HGlu)
+      log_k       -10.97            #Analogy with Pu(OH)2(HIsa)(aq)
+      -analytic 	-10.97000E+0   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000Pu+3     -2.000H+       +1.000HIsa-    +2.000H2O      = Pu(OH)2(HIsa)
+      log_k       -10.97            #18TAS/GAO
+      -analytic 	-10.97000E+0   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000Pu+3     -2.000H+       +2.000H2O      = Pu(OH)2+
+      log_k       -15.10            #Analogy with Am(III)
+      delta_h     +89.712   #kJ/mol 
+#     Enthalpy of formation: -1073.737 kJ/mol  
+      -analytic 	61.68677E-2    00.00000E+0    -46.85984E+2   00.00000E+0    00.00000E+0    
+
++1.000Pu+4     -2.000H+       +2.000H2O      = Pu(OH)2+2
+      log_k       +0.60             #99NEC, 01NEC/KIM, 03GUI/FAN
+      delta_h     +39.780   #kJ/mol 
+#     Enthalpy of formation: -1071.775 kJ/mol  
+      -analytic 	75.69157E-1    00.00000E+0    -20.77854E+2   00.00000E+0    00.00000E+0    
+
++1.000Pu+4     -2.000H+       +1.000Edta-4   +2.000H2O      = Pu(OH)2Edta-2
+      log_k       +18.02            #21DIB/TAS
+      -analytic 	18.02000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000Pu+3     -3.000H+       +3.000H2O      = Pu(OH)3
+      log_k       -26.20            #20GRE/GAO
+      delta_h     +151.892  #kJ/mol 
+#     Enthalpy of formation: -1297.387 kJ/mol  
+      -analytic 	41.03361E-2    00.00000E+0    -79.33872E+2   00.00000E+0    00.00000E+0    
+
++1.000Pu+4     -3.000H+       +1.000HGlu-    +3.000H2O      = Pu(OH)3(HGlu)
+      log_k       +4.75             #06GAO/GRI
+      -analytic 	47.50000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000Pu+4     -3.000H+       +3.000H2O      = Pu(OH)3+
+      log_k       -2.30             #99NEC, 01NEC/KIM, 03GUI/FAN
+      delta_h     +64.376   #kJ/mol 
+#     Enthalpy of formation: -1333.008 kJ/mol  
+      -analytic 	89.78191E-1    00.00000E+0    -33.62593E+2   00.00000E+0    00.00000E+0    
+
++1.000Pu+4     -3.000H+       +1.000Edta-4   +3.000H2O      = Pu(OH)3Edta-3
+      log_k       +8.50             #21DIB/TAS
+      -analytic 	85.00000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000Pu+4     -4.000H+       +4.000H2O      = Pu(OH)4
+      log_k       -8.50             #03GUI/FAN
+      delta_h     +98.586   #kJ/mol 
+#     Enthalpy of formation: -1584.627 kJ/mol  
+      -analytic 	87.71526E-1    00.00000E+0    -51.49505E+2   00.00000E+0    00.00000E+0    
+
++1.000Pu+4     -4.000H+       +1.000HGlu-    +4.000H2O      = Pu(OH)4(HGlu)-
+      log_k       -2.70             #06GAO/GRI
+      -analytic 	-27.00000E-1   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000Pu+4     -4.000H+       +2.000HGlu-    +4.000H2O      = Pu(OH)4(HGlu)2-2
+      log_k       -2.83             #Analogy with An(IV)-ISA
+      -analytic 	-28.30000E-1   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000Pu+4     -4.000H+       +1.000HIsa-    +4.000H2O      = Pu(OH)4(HIsa)-
+      log_k       -5.03             #18TAS/GAO & TAS/GAO1
+      -analytic 	-50.30000E-1   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000Pu+4     -4.000H+       +2.000HIsa-    +4.000H2O      = Pu(OH)4(HIsa)2-2
+      log_k       -2.83             #23ROD/COL
+      -analytic 	-28.30000E-1   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000Pu+4     -5.000H+       +1.000HGlu-    +5.000H2O      = Pu(OH)5(HGlu)-2
+      log_k       -16.92            #Analogy with An(IV)-ISA
+      -analytic 	-16.92000E+0   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000Pu+4     -5.000H+       +1.000HIsa-    +5.000H2O      = Pu(OH)5(HIsa)-2
+      log_k       -16.92            #18TAS/GAO & 18TAS/GAO1
+      -analytic 	-16.92000E+0   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000Pu+4     -1.000H+       +1.000Edta-4   +1.000H2O      = Pu(OH)Edta-
+      log_k       +23.00            #21DIB/TAS
+      -analytic 	23.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000Pu+3     +1.000Ox-2     = Pu(Ox)+
+      log_k       +6.49             #12GRI/GAR2
+      -analytic 	64.90000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000Pu+4     +1.000Ox-2     = Pu(Ox)+2
+      log_k       +11.40            #05HUM/AND
+      -analytic 	11.40000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000Pu+4     +2.000Ox-2     = Pu(Ox)2
+      log_k       +20.60            #05HUM/AND
+      -analytic 	20.60000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000Pu+3     +2.000Ox-2     = Pu(Ox)2-
+      log_k       +10.62            #12GRI/GAR2
+      -analytic 	10.62000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000Pu+4     +3.000Ox-2     = Pu(Ox)3-2
+      log_k       +25.69            #05HUM/AND
+      -analytic 	25.69000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000Pu+3     +3.000Ox-2     = Pu(Ox)3-3
+      log_k       +13.22            #12GRI/GAR2
+      -analytic 	13.22000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000Pu+3     -2.000H+       +1.000H2(PO4)- = Pu(PO4)
+      log_k       -7.91             #Estimated by correlation with An(III) in function of ionic radii
+      -analytic 	-79.10000E-1   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000Pu+3     -4.000H+       +2.000H2(PO4)- = Pu(PO4)2-3
+      log_k       -19.71            #Estimated by correlation with An(III) in function of ionic radii
+      -analytic 	-19.71000E+0   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000Pu+3     +1.000SO4-2    = Pu(SO4)+
+      log_k       +3.91             #01LEM/FUG
+      delta_h     +17.240   #kJ/mol 01LEM/FUG
+#     Enthalpy of formation: -1483.890 kJ/mol  
+      -analytic 	69.30318E-1    00.00000E+0    -90.05079E+1   00.00000E+0    00.00000E+0    
+
++1.000Pu+4     +1.000SO4-2    = Pu(SO4)+2
+      log_k       +6.89             #01LEM/FUG
+      delta_h     +13.754   #kJ/mol 
+#     Enthalpy of formation: -1435.481 kJ/mol  
+      -analytic 	92.99597E-1    00.00000E+0    -71.84215E+1   00.00000E+0    00.00000E+0    
+
++1.000Pu+4     +2.000SO4-2    = Pu(SO4)2
+      log_k       +11.14            #01LEM/FUG
+      delta_h     +43.907   #kJ/mol 
+#     Enthalpy of formation: -2314.667 kJ/mol  
+      -analytic 	18.83218E+0    00.00000E+0    -22.93422E+2   00.00000E+0    00.00000E+0    
+
++1.000Pu+3     +2.000SO4-2    = Pu(SO4)2-
+      log_k       +5.70             #01LEM/FUG
+      delta_h     +11.880   #kJ/mol 01LEM/FUG
+#     Enthalpy of formation: -2398.590 kJ/mol  
+      -analytic 	77.81287E-1    00.00000E+0    -62.05356E+1   00.00000E+0    00.00000E+0    
+
++1.000Pu+4     +1.000Br-      = PuBr+3
+      log_k       +1.60             #01LEM/FUG
+      -analytic 	16.00000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000Pu+4     +1.000Cl-      = PuCl+3
+      log_k       +1.80             #01LEM/FUG
+      delta_h     +19.820   #kJ/mol 
+#     Enthalpy of formation: -687.155  kJ/mol  
+      -analytic 	52.72315E-1    00.00000E+0    -10.35271E+2   00.00000E+0    00.00000E+0    
+
++1.000Pu+4     +1.000F-       = PuF+3
+      log_k       +8.84             #01LEM/FUG
+      delta_h     +9.100    #kJ/mol 01LEM/FUG
+#     Enthalpy of formation: -866.145  kJ/mol  
+      -analytic 	10.43425E+0    00.00000E+0    -47.53261E+1   00.00000E+0    00.00000E+0    
+
++1.000Pu+4     +2.000F-       = PuF2+2
+      log_k       +15.70            #01LEM/FUG
+      delta_h     +11.000   #kJ/mol 01LEM/FUG
+#     Enthalpy of formation: -1199.595 kJ/mol  
+      -analytic 	17.62712E+0    00.00000E+0    -57.45700E+1   00.00000E+0    00.00000E+0    
+
++1.000Pu+4     +3.000F-       = PuF3+
+      log_k       +20.11            #01LEM/FUG
+      -analytic 	20.11000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000Pu+4     +1.000H+       +1.000H2(PO4)- = PuH3PO4+4
+      log_k       +4.54             #01LEM/FUG
+      -analytic 	45.40000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000Pu+3     +1.000I-       = PuI+2
+      log_k       +1.10             #01LEM/FUG
+      -analytic 	11.00000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000Pu+4     +1.000I-       = PuI+3
+      log_k       +1.62             #ANDRA report (C RP 0ENQ 02-001,Estimated by correlation with An(IV) in function of ionic radii)
+      -analytic 	16.20000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000PuO2+2   +1.000Acetate- = PuO2(Acetate)+
+      log_k       +2.87             #11RIC/GRI
+      -analytic 	28.70000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000PuO2+2   +2.000Acetate- = PuO2(Acetate)2
+      log_k       +4.77             #11RIC/GRI
+      -analytic 	47.70000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000PuO2+2   +3.000Acetate- = PuO2(Acetate)3-
+      log_k       +6.19             #11RIC/GRI
+      -analytic 	61.90000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000PuO2+2   +1.000CO3-2    = PuO2(CO3)
+      log_k       +9.50             #03GUI/FAN
+      -analytic 	95.00000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000PuO2+    +1.000CO3-2    = PuO2(CO3)-
+      log_k       +5.03             #20GRE/GAO
+      -analytic 	50.30000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000PuO2+2   +2.000CO3-2    = PuO2(CO3)2-2
+      log_k       +14.70            #03GUI/FAN
+      delta_h     -27.000   #kJ/mol 03GUI/FAN
+#     Enthalpy of formation: -2199.496 kJ/mol  
+      -analytic 	99.69803E-1    00.00000E+0    14.10308E+2    00.00000E+0    00.00000E+0    
+
++1.000PuO2+    +2.000CO3-2    = PuO2(CO3)2-3
+      log_k       +6.34             #20GRE/GAO
+      -analytic 	63.40000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000PuO2+2   +3.000CO3-2    = PuO2(CO3)3-4
+      log_k       +18.00            #03GUI/FAN
+      delta_h     -38.600   #kJ/mol 03GUI/FAN
+#     Enthalpy of formation: -2886.326 kJ/mol  
+      -analytic 	11.23757E+0    00.00000E+0    20.16218E+2    00.00000E+0    00.00000E+0    
+
++1.000PuO2+    +3.000CO3-2    = PuO2(CO3)3-5
+      log_k       +5.61             #20GRE/GAO
+      -analytic 	56.10000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++2.000UO2+2    +1.000PuO2+2   +6.000CO3-2    = PuO2(CO3)6(UO2)2-6
+      log_k       +53.48            #20GRE/GAO
+      -analytic 	53.48000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000PuO2+    -1.000H+       +1.000H2(PO4)- = PuO2(HPO4)-
+      log_k       -4.86             #NEA Guidelines in 01LEM/FUG
+      -analytic 	-48.60000E-1   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000PuO2+    +1.000Nta-3    = PuO2(Nta)-2
+      log_k       +7.50             #95AKR/BOU
+      -analytic 	75.00000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000PuO2+2   -1.000H+       +1.000H2O      = PuO2(OH)+
+      log_k       -5.50             #01LEM/FUG
+      delta_h     +28.000   #kJ/mol 01LEM/FUG
+#     Enthalpy of formation: -1079.866 kJ/mol  
+      -analytic 	-59.46106E-2   00.00000E+0    -14.62542E+2   00.00000E+0    00.00000E+0    
+
++1.000PuO2+2   -2.000H+       +2.000H2O      = PuO2(OH)2
+      log_k       -13.20            #01LEM/FUG
+      -analytic 	-13.20000E+0   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000PuO2+2   -3.000H+       +3.000H2O      = PuO2(OH)3-
+      log_k       -24.00            #20GRE/GAO
+      -analytic 	-24.00000E+0   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000PuO2+2   -1.000H+       +1.000H4(SiO4) = PuO2(OSi(OH)3)+
+      log_k       -3.64             #03YUS/FED
+      -analytic 	-36.40000E-1   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000PuO2+2   +1.000Ox-2     = PuO2(Ox)
+      log_k       +7.00             #95AKR/BOU
+      -analytic 	70.00000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000PuO2+2   +2.000Ox-2     = PuO2(Ox)2-2
+      log_k       +10.50            #73POR/DEP in 95AKR/BOU
+      -analytic 	10.50000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000PuO2+2   +1.000Phthalat-2 = PuO2(Phthalat)
+      log_k       +5.76             #11GRI/COL3
+      -analytic 	57.60000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000PuO2+2   +1.000SO4-2    = PuO2(SO4)
+      log_k       +3.38             #01LEM/FUG
+      delta_h     +16.100   #kJ/mol 01LEM/FUG
+#     Enthalpy of formation: -1715.276 kJ/mol  
+      -analytic 	62.00599E-1    00.00000E+0    -84.09616E+1   00.00000E+0    00.00000E+0    
+
++1.000PuO2+    +1.000SO4-2    = PuO2(SO4)-
+      log_k       +1.26             #20GRE/GAO
+      -analytic 	12.60000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000PuO2+2   +2.000SO4-2    = PuO2(SO4)2-2
+      log_k       +4.40             #01LEM/FUG
+      delta_h     +43.000   #kJ/mol 01LEM/FUG
+#     Enthalpy of formation: -2597.716 kJ/mol  
+      -analytic 	11.93328E+0    00.00000E+0    -22.46046E+2   00.00000E+0    00.00000E+0    
+
++1.000PuO2+2   +1.000Cl-      = PuO2Cl+
+      log_k       +0.23             #03GUI/FAN
+      delta_h     +4.187    #kJ/mol 
+#     Enthalpy of formation: -984.929  kJ/mol  
+      -analytic 	96.35309E-2    00.00000E+0    -21.87022E+1   00.00000E+0    00.00000E+0    
+
++1.000PuO2+2   +2.000Cl-      = PuO2Cl2
+      log_k       -1.15             #03GUI/FAN
+      -analytic 	-11.50000E-1   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000PuO2+    +1.000F-       = PuO2F
+      log_k       +1.20             #In analogy to NpO2)F
+      -analytic 	12.00000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000PuO2+2   +1.000F-       = PuO2F+
+      log_k       +4.56             #01LEM/FUG
+      delta_h     -3.654    #kJ/mol 
+#     Enthalpy of formation: -1161.039 kJ/mol  
+      -analytic 	39.19847E-1    00.00000E+0    19.08617E+1    00.00000E+0    00.00000E+0    
+
++1.000PuO2+2   +2.000F-       = PuO2F2
+      log_k       +7.25             #01LEM/FUG
+      delta_h     +1.206    #kJ/mol 
+#     Enthalpy of formation: -1491.529 kJ/mol  
+      -analytic 	74.61282E-1    00.00000E+0    -62.99377E+0   00.00000E+0    00.00000E+0    
+
++1.000PuO2+2   +3.000F-       = PuO2F3-
+      log_k       +9.59             #85SAW/CHA
+      delta_h     +2.399    #kJ/mol 
+#     Enthalpy of formation: -1825.686 kJ/mol  
+      -analytic 	10.01029E+0    00.00000E+0    -12.53085E+1   00.00000E+0    00.00000E+0    
+
++1.000PuO2+2   +1.000NO3-     = PuO2NO3+
+      log_k       +0.10             #12GRI/GAR1 (LogK selected in analogy to U (NEA recommendation), logK(UO2NO3 +))
+      -analytic 	10.00000E-2    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000PuO2+    -1.000H+       +1.000H2O      = PuO2OH
+      log_k       -11.30            #01LEM/FUG
+      delta_h     +71.826   #kJ/mol 
+#     Enthalpy of formation: -1124.131 kJ/mol  
+      -analytic 	12.83375E-1    00.00000E+0    -37.51733E+2   00.00000E+0    00.00000E+0    
+
++1.000Ra+2     +1.000CO3-2    = Ra(CO3)
+      log_k       +2.50             #99SCH
+      delta_h     +4.496    #kJ/mol 
+#     Enthalpy of formation: -1198.760 kJ/mol  
+      -analytic 	32.87665E-1    00.00000E+0    -23.48424E+1   00.00000E+0    00.00000E+0    
+
++1.000H+       +1.000Ra+2     +1.000CO3-2    = Ra(HCO3)+
+      log_k       +10.92            #02ILE/TWE; Uncertainty to include available data.
+      -analytic 	10.92000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
+-1.000H+       +1.000Ra+2     +1.000H2O      = Ra(OH)+
+      log_k       -13.49            
+      delta_h     +60.417   #kJ/mol 85LAN/RIE
+#     Enthalpy of formation: -753.438  kJ/mol  
+      -analytic 	-29.05396E-1   00.00000E+0    -31.55800E+2   00.00000E+0    00.00000E+0    
+
+-2.000H+       +1.000Ra+2     +2.000H2O      = Ra(OH)2
+      log_k       -28.07            
+      delta_h     +112.197  #kJ/mol 
+#     Enthalpy of formation: -987.488  kJ/mol  
+      -analytic 	-84.13929E-1   00.00000E+0    -58.60457E+2   00.00000E+0    00.00000E+0    
+
++1.000Ra+2     +1.000SO4-2    = Ra(SO4)
+      log_k       +2.76             
+      delta_h     +5.472    #kJ/mol 
+#     Enthalpy of formation: -1431.892 kJ/mol  
+      -analytic 	37.18653E-1    00.00000E+0    -28.58225E+1   00.00000E+0    00.00000E+0    
+
++1.000Ra+2     +1.000Cl-      = RaCl+
+      log_k       -0.10             #85LAN/RIE; Uncertainty to include available data.
+      delta_h     +2.479    #kJ/mol 
+#     Enthalpy of formation: -692.626  kJ/mol  
+      -analytic 	33.43022E-2    00.00000E+0    -12.94872E+1   00.00000E+0    00.00000E+0    
+
++1.000Ra+2     +2.000Cl-      = RaCl2
+      log_k       -0.10             
+      delta_h     +0.495    #kJ/mol 
+#     Enthalpy of formation: -861.689  kJ/mol  
+      -analytic 	-13.27972E-3   00.00000E+0    -25.85565E+0   00.00000E+0    00.00000E+0    
+
++1.000Ra+2     +1.000F-       = RaF+
+      log_k       +0.48             #87BRO/WAN
+      -analytic 	48.00000E-2    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000Br-      +1.000Rb+      = RbBr
+      log_k       -1.24             
+      delta_h     +13.836   #kJ/mol 
+#     Enthalpy of formation: -358.694  kJ/mol  97SVE/SHO
+      -analytic 	11.83963E-1    00.00000E+0    -72.27046E+1   00.00000E+0    00.00000E+0    
+
++1.000Cl-      +1.000Rb+      = RbCl
+      log_k       -1.01             
+      delta_h     +13.189   #kJ/mol 
+#     Enthalpy of formation: -405.011  kJ/mol  97SVE/SHO
+      -analytic 	13.00614E-1    00.00000E+0    -68.89094E+1   00.00000E+0    00.00000E+0    
+
++1.000F-       +1.000Rb+      = RbF
+      log_k       +0.94             
+      delta_h     +1.923    #kJ/mol 
+#     Enthalpy of formation: -584.547  kJ/mol  97SVE/SHO
+      -analytic 	12.76895E-1    00.00000E+0    -10.04453E+1   00.00000E+0    00.00000E+0    
+
++1.000I-       +1.000Rb+      = RbI
+      log_k       -0.84             
+      delta_h     +6.987    #kJ/mol 
+#     Enthalpy of formation: -300.913  kJ/mol  97SVE/SHO
+      -analytic 	38.40699E-2    00.00000E+0    -36.49564E+1   00.00000E+0    00.00000E+0    
+
+-1.000H+       +1.000Rb+      +1.000H2O      = RbOH
+      log_k       -14.26            
+      delta_h     +64.158   #kJ/mol 
+#     Enthalpy of formation: -472.792  kJ/mol  97SHO/SAS2
+      -analytic 	-30.20001E-1   00.00000E+0    -33.51206E+2   00.00000E+0    00.00000E+0    
+
+-1.000H+       +1.000HS-      = S-2
+      log_k       -17.10            #04CHI
+      delta_h     +73.278   #kJ/mol 
+#     Enthalpy of formation: +56.978   kJ/mol  
+      -analytic 	-42.62245E-1   00.00000E+0    -38.27577E+2   00.00000E+0    00.00000E+0    
+
+-2.000H+       -2.000e-       +2.000HS-      = S2-2
+      log_k       -10.54            
+      delta_h     +67.640   #kJ/mol 
+#     Enthalpy of formation: +35.040   kJ/mol  04CHI
+      -analytic 	13.10019E-1    00.00000E+0    -35.33083E+2   00.00000E+0    00.00000E+0    
+
++2.000H+       +2.000SO3-2    -1.000H2O      = S2O5-2
+      log_k       +12.85            #85GOL/PAR
+      delta_h     +2.606    #kJ/mol 
+#     Enthalpy of formation: -973.684  kJ/mol  
+      -analytic 	13.30655E+0    00.00000E+0    -13.61209E+1   00.00000E+0    00.00000E+0    
+
+-2.000e-       +2.000SO4-2    = S2O8-2
+      log_k       -65.38            
+      delta_h     +473.980  #kJ/mol 
+#     Enthalpy of formation: -1344.700 kJ/mol  82WAG/EVA
+      -analytic 	17.65773E+0    00.00000E+0    -24.75770E+3   00.00000E+0    00.00000E+0    
+
+-3.000H+       -4.000e-       +3.000HS-      = S3-2
+      log_k       -6.51             
+      delta_h     +74.840   #kJ/mol 
+#     Enthalpy of formation: +25.940   kJ/mol  74NAU/RYZ
+      -analytic 	66.01405E-1    00.00000E+0    -39.09165E+2   00.00000E+0    00.00000E+0    
+
++6.000H+       +2.000e-       +3.000SO3-2    -3.000H2O      = S3O6-2
+      log_k       +36.82            
+      delta_h     -131.646  #kJ/mol 
+#     Enthalpy of formation: -1167.336 kJ/mol  04CHI
+      -analytic 	13.75661E+0    00.00000E+0    68.76349E+2    00.00000E+0    00.00000E+0    
+
+-4.000H+       -6.000e-       +4.000HS-      = S4-2
+      log_k       -3.58             
+      delta_h     +88.210   #kJ/mol 
+#     Enthalpy of formation: +23.010   kJ/mol  74NAU/RYZ
+      -analytic 	11.87373E+0    00.00000E+0    -46.07529E+2   00.00000E+0    00.00000E+0    
+
++12.000H+      +6.000e-       +4.000SO3-2    -6.000H2O      = S4O6-2
+      log_k       +90.80            
+      delta_h     -414.978  #kJ/mol 
+#     Enthalpy of formation: -1224.238 kJ/mol  04CHI
+      -analytic 	18.09898E+0    00.00000E+0    21.67581E+3    00.00000E+0    00.00000E+0    
+
+-5.000H+       -8.000e-       +5.000HS-      = S5-2
+      log_k       -0.87             
+      delta_h     +102.840  #kJ/mol 
+#     Enthalpy of formation: +21.340   kJ/mol  74NAU/RYZ
+      -analytic 	17.14679E+0    00.00000E+0    -53.71707E+2   00.00000E+0    00.00000E+0    
+
++18.000H+      +10.000e-      +5.000SO3-2    -9.000H2O      = S5O6-2
+      log_k       +115.39           
+      delta_h     -592.874  #kJ/mol 
+#     Enthalpy of formation: -1175.704 kJ/mol  04CHI
+      -analytic 	11.52293E+0    00.00000E+0    30.96797E+3    00.00000E+0    00.00000E+0    
+
++2.000H+       +1.000Sb(OH)3  -2.000H2O      = Sb(OH)+2
+      log_k       +0.74             #99LOT/OCH
+      -analytic 	74.00000E-2    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000H+       +1.000Sb(OH)3  -1.000H2O      = Sb(OH)2+
+      log_k       +1.33             #77ANT/NEV and others recalculated
+      -analytic 	13.30000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
+-1.000H+       +1.000Sb(OH)3  +1.000H2O      = Sb(OH)4-
+      log_k       -11.82            #52GAY/GAR recalculated
+      -analytic 	-11.82000E+0   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000H+       +1.000Sb(OH)5  -1.000H2O      = Sb(OH)4+
+      log_k       -3.26             #57PIT/POU in 99LOT/OCH
+      -analytic 	-32.60000E-1   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
+-1.000H+       +1.000Sb(OH)5  +1.000H2O      = Sb(OH)6-
+      log_k       -2.72             #63LEF/MAR in 76BAE/MES
+      -analytic 	-27.20000E-1   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++3.000H+       +1.000Sb(OH)3  -3.000H2O      = Sb+3
+      log_k       -0.73             #99LOT/OCH
+      -analytic 	-73.00000E-2   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
+-4.000H+       +12.000Sb(OH)5 +4.000H2O      = Sb12(OH)64-4
+      log_k       +20.34            #63LEF/MAR in 76BAE/MES
+      -analytic 	20.34000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
+-5.000H+       +12.000Sb(OH)5 +5.000H2O      = Sb12(OH)65-5
+      log_k       +16.72            #63LEF/MAR in 76BAE/MES
+      -analytic 	16.72000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
+-6.000H+       +12.000Sb(OH)5 +6.000H2O      = Sb12(OH)66-6
+      log_k       +11.89            #63LEF/MAR in 76BAE/MES
+      -analytic 	11.89000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
+-7.000H+       +12.000Sb(OH)5 +7.000H2O      = Sb12(OH)67-7
+      log_k       +6.07             #63LEF/MAR in 76BAE/MES
+      -analytic 	60.70000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++4.000H+       +4.000HS-      +2.000Sb(OH)3  -6.000H2O      = Sb2H2S4
+      log_k       +57.81            #88KRU
+      -analytic 	57.81000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++3.000H+       +4.000HS-      +2.000Sb(OH)3  -6.000H2O      = Sb2HS4-
+      log_k       +52.90            #88KRU
+      -analytic 	52.90000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++2.000H+       +4.000HS-      +2.000Sb(OH)3  -6.000H2O      = Sb2S4-2
+      log_k       +43.38            #88KRU
+      -analytic 	43.38000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++3.000H+       +1.000Cl-      +1.000Sb(OH)3  -3.000H2O      = SbCl+2
+      log_k       +2.80             #70BON/WAU and others recalculated
+      -analytic 	28.00000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++3.000H+       +2.000Cl-      +1.000Sb(OH)3  -3.000H2O      = SbCl2+
+      log_k       +3.27             #70BON/WAU and others recalculated
+      -analytic 	32.70000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++3.000H+       +1.000F-       +1.000Sb(OH)3  -3.000H2O      = SbF+2
+      log_k       +6.37             #70BON recalculated
+      -analytic 	63.70000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++3.000H+       +2.000F-       +1.000Sb(OH)3  -3.000H2O      = SbF2+
+      log_k       +12.42            #70BON recalculated
+      -analytic 	12.42000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++3.000H+       +3.000F-       +1.000Sb(OH)3  -3.000H2O      = SbF3
+      log_k       +18.20            #70BON recalculated
+      -analytic 	18.20000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
+-1.000H+       +1.000HSe-     = Se-2
+      log_k       -14.91            
+      -analytic 	-14.91000E+0   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
+-2.000H+       -2.000e-       +2.000HSe-     = Se2-2
+      log_k       -4.50             #05OLI/NOL
+      -analytic 	-45.00000E-1   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
+-3.000H+       -4.000e-       +3.000HSe-     = Se3-2
+      log_k       +5.24             #05OLI/NOL
+      -analytic 	52.40000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
+-4.000H+       -6.000e-       +4.000HSe-     = Se4-2
+      log_k       +13.38            #05OLI/NOL
+      -analytic 	13.38000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
+-1.000H+       +2.000H4(SiO4) -1.000H2O      = Si2O2(OH)5-
+      log_k       -8.50             #01FEL/CHO
+      -analytic 	-85.00000E-1   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
+-2.000H+       +2.000H4(SiO4) -1.000H2O      = Si2O3(OH)4-2
+      log_k       -19.40            #01FEL/CHO
+      -analytic 	-19.40000E+0   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
+-3.000H+       +3.000H4(SiO4) -2.000H2O      = Si3O5(OH)5-3
+      log_k       -29.40            #01FEL/CHO
+      -analytic 	-29.40000E+0   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
+-3.000H+       +3.000H4(SiO4) -3.000H2O      = Si3O6(OH)3-3
+      log_k       -29.30            #01FEL/CHO
+      -analytic 	-29.30000E+0   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
+-2.000H+       +4.000H4(SiO4) -4.000H2O      = Si4O6(OH)6-2
+      log_k       -15.60            #01FEL/CHO
+      -analytic 	-15.60000E+0   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
+-4.000H+       +4.000H4(SiO4) -3.000H2O      = Si4O7(OH)6-4
+      log_k       -39.10            #01FEL/CHO
+      -analytic 	-39.10000E+0   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
+-4.000H+       +4.000H4(SiO4) -4.000H2O      = Si4O8(OH)4-4
+      log_k       -39.20            #01FEL/CHO
+      -analytic 	-39.20000E+0   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
+-6.000H+       +6.000H4(SiO4) -9.000H2O      = Si6O15-6
+      log_k       -61.80            #01FEL/CHO
+      -analytic 	-61.80000E+0   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000Sm+3     +1.000CO3-2    = Sm(CO3)+
+      log_k       +7.80             #95SPA/BRU
+      delta_h     +23.851   #kJ/mol 
+#     Enthalpy of formation: -1342.577 kJ/mol  
+      -analytic 	11.97852E+0    00.00000E+0    -12.45824E+2   00.00000E+0    00.00000E+0    
+
++1.000Sm+3     +2.000CO3-2    = Sm(CO3)2-
+      log_k       +12.80            #95SPA/BRU
+      -analytic 	12.80000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000Sm+3     +3.000CO3-2    = Sm(CO3)3-3
+      log_k       +14.80            #05VER/VIT2
+      -analytic 	14.80000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000Sm+3     +1.000H2(PO4)- = Sm(H2PO4)+2
+      log_k       +2.35             #95SPA/BRU
+      -analytic 	23.50000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000Sm+3     +1.000H+       +1.000CO3-2    = Sm(HCO3)+2
+      log_k       +12.43            #95SPA/BRU
+      -analytic 	12.43000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000Sm+3     -1.000H+       +1.000H2(PO4)- = Sm(HPO4)+
+      log_k       -1.61             #95SPA/BRU
+      -analytic 	-16.10000E-1   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000Sm+3     -2.000H+       +2.000H2(PO4)- = Sm(HPO4)2-
+      log_k       -5.02             #95SPA/BRU
+      -analytic 	-50.20000E-1   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000Sm+3     +1.000NO3-     = Sm(NO3)+2
+      log_k       +0.90             #95SPA/BRU
+      -analytic 	90.00000E-2    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000Sm+3     -1.000H+       +1.000H2O      = Sm(OH)+2
+      log_k       -7.90             #95SPA/BRU
+      delta_h     +48.805   #kJ/mol 
+#     Enthalpy of formation: -928.223  kJ/mol  
+      -analytic 	65.02690E-2    00.00000E+0    -25.49263E+2   00.00000E+0    00.00000E+0    
+
++1.000Sm+3     -2.000H+       +2.000H2O      = Sm(OH)2+
+      log_k       -15.70            #07NEC/ALT2
+      delta_h     +101.371  #kJ/mol 
+#     Enthalpy of formation: -1161.487 kJ/mol  
+      -analytic 	20.59437E-1    00.00000E+0    -52.94976E+2   00.00000E+0    00.00000E+0    
+
++1.000Sm+3     -3.000H+       +3.000H2O      = Sm(OH)3
+      log_k       -26.20            #07NEC/ALT2
+      delta_h     +160.126  #kJ/mol 
+#     Enthalpy of formation: -1388.562 kJ/mol  
+      -analytic 	18.52871E-1    00.00000E+0    -83.63963E+2   00.00000E+0    00.00000E+0    
+
++1.000Sm+3     -4.000H+       +4.000H2O      = Sm(OH)4-
+      log_k       -40.70            #07NEC/ALT2
+      delta_h     +232.448  #kJ/mol 
+#     Enthalpy of formation: -1602.069 kJ/mol  
+      -analytic 	23.14152E-3    00.00000E+0    -12.14160E+3   00.00000E+0    00.00000E+0    
+
++1.000Sm+3     -2.000H+       +1.000H2(PO4)- = Sm(PO4)
+      log_k       -7.46             #95SPA/BRU
+      -analytic 	-74.60000E-1   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000Sm+3     -4.000H+       +2.000H2(PO4)- = Sm(PO4)2-3
+      log_k       -18.72            #95SPA/BRU
+      -analytic 	-18.72000E+0   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000Sm+3     +1.000SO4-2    = Sm(SO4)+
+      log_k       +3.50             #95SPA/BRU
+      delta_h     +16.584   #kJ/mol 
+#     Enthalpy of formation: -1583.954 kJ/mol  
+      -analytic 	64.05392E-1    00.00000E+0    -86.62426E+1   00.00000E+0    00.00000E+0    
+
++1.000Sm+3     +2.000SO4-2    = Sm(SO4)2-
+      log_k       +5.20             #95SPA/BRU
+      delta_h     +24.918   #kJ/mol 
+#     Enthalpy of formation: -2484.959 kJ/mol  
+      -analytic 	95.65446E-1    00.00000E+0    -13.01558E+2   00.00000E+0    00.00000E+0    
+
++1.000Sm+3     +1.000Br-      = SmBr+2
+      log_k       +0.23             #96FAL/REA
+      delta_h     -1.358    #kJ/mol 
+#     Enthalpy of formation: -813.965  kJ/mol  
+      -analytic 	-79.11387E-4   00.00000E+0    70.93328E+0    00.00000E+0    00.00000E+0    
+
++1.000Sm+3     +1.000Cl-      = SmCl+2
+      log_k       +0.72             #Original data 01LUO/BYR and 07LUO/BYR
+      delta_h     +3.583    #kJ/mol 
+#     Enthalpy of formation: -854.695  kJ/mol  
+      -analytic 	13.47715E-1    00.00000E+0    -18.71531E+1   00.00000E+0    00.00000E+0    
+
++1.000Sm+3     +1.000F-       = SmF+2
+      log_k       +4.21             #07LUO/BYR
+      delta_h     +7.970    #kJ/mol 04LUO/MIL
+#     Enthalpy of formation: -1018.578 kJ/mol  
+      -analytic 	56.06284E-1    00.00000E+0    -41.63021E+1   00.00000E+0    00.00000E+0    
+
++1.000Sm+3     +2.000F-       = SmF2+
+      log_k       +6.43             #Original data 99SCH/BYR and 04LUO/BYR
+      delta_h     +18.850   #kJ/mol 04LUO/MIL
+#     Enthalpy of formation: -1343.048 kJ/mol  
+      -analytic 	97.32378E-1    00.00000E+0    -98.46041E+1   00.00000E+0    00.00000E+0    
+
++1.000Sm+3     -1.000H+       +1.000H4(SiO4) = SmSiO(OH)3+2
+      log_k       -2.62             #Orginal data 07THA/SIN and 96JEN/CHO1
+      -analytic 	-26.20000E-1   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000Sn+2     +1.000Cit-3    = Sn(Cit)-
+      log_k       +8.70             #95AKR/BOU
+      -analytic 	87.00000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000Sn+2     +2.000Cit-3    = Sn(Cit)2-4
+      log_k       +11.90            #95AKR/BOU
+      -analytic 	11.90000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000Sn+2     +1.000Edta-4   = Sn(Edta)-2
+      log_k       +24.60            #95AKR/BOU
+      -analytic 	24.60000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000Sn+2     +2.000H+       +1.000Edta-4   = Sn(H2Edta)
+      log_k       +24.30            #95AKR/BOU
+      -analytic 	24.30000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000Sn+2     +1.000H+       +1.000Edta-4   = Sn(HEdta)-
+      log_k       +23.40            #95AKR/BOU
+      -analytic 	23.40000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000Sn+2     +1.000Nta-3    = Sn(Nta)-
+      log_k       +13.40            #95AKR/BOU
+      -analytic 	13.40000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000Sn+2     -1.000H+       +1.000H2O      = Sn(OH)+
+      log_k       -3.53             #12GAM/GAJ
+      delta_h     +18.611   #kJ/mol 
+#     Enthalpy of formation: -276.835  kJ/mol  
+      -analytic 	-26.94928E-2   00.00000E+0    -97.21202E+1   00.00000E+0    00.00000E+0    
+
++1.000Sn+2     -2.000H+       +2.000H2O      = Sn(OH)2
+      log_k       -7.68             #12GAM/GAJ
+      delta_h     +40.762   #kJ/mol 
+#     Enthalpy of formation: -540.515  kJ/mol  
+      -analytic 	-53.88041E-2   00.00000E+0    -21.29148E+2   00.00000E+0    00.00000E+0    
+
++1.000Sn+2     -3.000H+       +3.000H2O      = Sn(OH)3-
+      log_k       -16.43            
+      delta_h     +89.189   #kJ/mol 
+#     Enthalpy of formation: -777.917  kJ/mol  
+      -analytic 	-80.47579E-2   00.00000E+0    -46.58666E+2   00.00000E+0    00.00000E+0    
+
++1.000Sn+4     -4.000H+       +4.000H2O      = Sn(OH)4
+      log_k       +7.54             
+      delta_h     -49.205   #kJ/mol 
+#     Enthalpy of formation: -1224.035 kJ/mol  
+      -analytic 	-10.80346E-1   00.00000E+0    25.70156E+2    00.00000E+0    00.00000E+0    
+
++1.000Sn+4     -5.000H+       +5.000H2O      = Sn(OH)5-
+      log_k       -1.06             
+      -analytic 	-10.60000E-1   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000Sn+4     -6.000H+       +6.000H2O      = Sn(OH)6-2
+      log_k       -11.13            
+      -analytic 	-11.13000E+0   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000Sn+2     -1.000H+       +1.000Cl-      +1.000H2O      = Sn(OH)Cl
+      log_k       -3.10             #52VAN/RHO recalculated in 02HUM/BER
+      -analytic 	-31.00000E-1   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000Sn+2     +1.000Ox-2     = Sn(Ox)
+      log_k       +6.50             #95AKR/BOU
+      -analytic 	65.00000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000Sn+2     +2.000Ox-2     = Sn(Ox)2-2
+      log_k       +12.90            #95AKR/BOU
+      -analytic 	12.90000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000Sn+2     +3.000Ox-2     = Sn(Ox)3-4
+      log_k       +17.10            #95AKR/BOU
+      -analytic 	17.10000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000Sn+2     +1.000SO4-2    = Sn(SO4)
+      log_k       +3.43             #12GAM/GAJ
+      delta_h     +16.900   #kJ/mol Suggested but not selected in 12GAM/GAJ
+#     Enthalpy of formation: -902.057  kJ/mol  
+      -analytic 	63.90753E-1    00.00000E+0    -88.27485E+1   00.00000E+0    00.00000E+0    
+
++3.000Sn+2     -4.000H+       +4.000H2O      = Sn3(OH)4+2
+      log_k       -5.60             #12GAM/GAJ
+      -analytic 	-56.00000E-1   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000Sn+2     +1.000Br-      = SnBr+
+      log_k       +1.33             #12GAM/GAJ
+      -analytic 	13.30000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000Sn+2     +2.000Br-      = SnBr2
+      log_k       +1.97             #12GAM/GAJ
+      -analytic 	19.70000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000Sn+2     +3.000Br-      = SnBr3-
+      log_k       +1.93             #12GAM/GAJ
+      -analytic 	19.30000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000Sn+2     +1.000Cl-      = SnCl+
+      log_k       +1.52             #12GAM/GAJ
+      delta_h     +12.700   #kJ/mol 12GAM/GAJ
+#     Enthalpy of formation: -163.997  kJ/mol  
+      -analytic 	37.44944E-1    00.00000E+0    -66.33672E+1   00.00000E+0    00.00000E+0    
+
++1.000Sn+2     +2.000Cl-      = SnCl2
+      log_k       +2.17             #12GAM/GAJ
+      delta_h     +19.700   #kJ/mol 12GAM/GAJ
+#     Enthalpy of formation: -324.077  kJ/mol  
+      -analytic 	56.21292E-1    00.00000E+0    -10.29003E+2   00.00000E+0    00.00000E+0    
+
++1.000Sn+2     +3.000Cl-      = SnCl3-
+      log_k       +2.13             #12GAM/GAJ
+      -analytic 	21.30000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000Sn+2     +4.000Cl-      = SnCl4-2
+      log_k       +2.03             #12GAM/GAJ
+      -analytic 	20.30000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000Sn+2     +1.000F-       = SnF+
+      log_k       +5.25             #12GAM/GAJ
+      delta_h     -9.580    #kJ/mol 
+#     Enthalpy of formation: -354.546  kJ/mol  
+      -analytic 	35.71656E-1    00.00000E+0    50.03983E+1    00.00000E+0    00.00000E+0    
+
++1.000Sn+2     +2.000F-       = SnF2
+      log_k       +8.89             #12GAM/GAJ
+      delta_h     -9.969    #kJ/mol 
+#     Enthalpy of formation: -690.285  kJ/mol  
+      -analytic 	71.43506E-1    00.00000E+0    52.07171E+1    00.00000E+0    00.00000E+0    
+
++1.000Sn+2     +3.000F-       = SnF3-
+      log_k       +11.50            #12GAM/GAJ
+      delta_h     -4.479    #kJ/mol 
+#     Enthalpy of formation: -1020.145 kJ/mol  
+      -analytic 	10.71531E+0    00.00000E+0    23.39545E+1    00.00000E+0    00.00000E+0    
+
++1.000Sn+2     -1.000H+       +1.000H2(PO4)- = SnHPO4
+      log_k       +2.29             #00CIA/IUL
+      -analytic 	22.90000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000Sn+2     +1.000I-       = SnI+
+      log_k       +1.74             #68HAI/JOH1 recalculated
+      -analytic 	17.40000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000Sn+2     +2.000I-       = SnI2
+      log_k       +2.69             #68HAI/JOH1 recalculated
+      -analytic 	26.90000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000Sn+2     -2.000H+       +1.000H2(PO4)- = SnPO4-
+      log_k       -1.56             #00CIA/IUL
+      -analytic 	-15.60000E-1   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++2.000H+       +1.000SO3-2    -1.000H2O      = SO2
+      log_k       +9.03             
+      delta_h     +21.450   #kJ/mol 
+#     Enthalpy of formation: -323.780  kJ/mol  85GOL/PAR
+      -analytic 	12.78788E+0    00.00000E+0    -11.20412E+2   00.00000E+0    00.00000E+0    
+
++1.000Sr+2     +1.000Cit-3    = Sr(Cit)-
+      log_k       +4.24             #95AKR/BOU
+      -analytic 	42.40000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000Sr+2     -1.000H+       +2.000Cit-3    +1.000H2O      = Sr(Cit)2(OH)-5
+      log_k       -1.78             #95AKR/BOU
+      -analytic 	-17.80000E-1   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000Sr+2     +2.000Cit-3    = Sr(Cit)2-4
+      log_k       +4.84             #95AKR/BOU
+      -analytic 	48.40000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000Sr+2     +1.000CO3-2    = Sr(CO3)
+      log_k       +2.81             #84BUS/PLU
+      delta_h     +21.796   #kJ/mol 
+#     Enthalpy of formation: -1204.335 kJ/mol  
+      -analytic 	66.28495E-1    00.00000E+0    -11.38484E+2   00.00000E+0    00.00000E+0    
+
++1.000Sr+2     +1.000Edta-4   = Sr(Edta)-2
+      log_k       +10.30            #95AKR/BOU
+      -analytic 	10.30000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000Sr+2     +2.000H+       +1.000Cit-3    = Sr(H2Cit)+
+      log_k       +12.46            #95AKR/BOU
+      -analytic 	12.46000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000Sr+2     +1.000H2(PO4)- = Sr(H2PO4)+
+      log_k       +0.83             #97MAR/SMI; Uncertainty to include available data.
+      -analytic 	83.00000E-2    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000Sr+2     +1.000H+       +1.000Cit-3    = Sr(HCit)
+      log_k       +9.00             #95AKR/BOU
+      -analytic 	90.00000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000Sr+2     +1.000H+       +1.000CO3-2    = Sr(HCO3)+
+      log_k       +11.51            #84BUS/PLUS
+      delta_h     +10.597   #kJ/mol 
+#     Enthalpy of formation: -1215.533 kJ/mol  
+      -analytic 	13.36651E+0    00.00000E+0    -55.35199E+1   00.00000E+0    00.00000E+0    
+
++1.000Sr+2     +1.000H+       +1.000Edta-4   = Sr(HEdta)-
+      log_k       +14.70            #95AKR/BOU
+      -analytic 	14.70000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000Sr+2     +1.000H+       +1.000Ox-2     = Sr(HOx)+
+      log_k       +5.80             #95AKR/BOU
+      -analytic 	58.00000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000Sr+2     +2.000H+       +2.000Ox-2     = Sr(HOx)2
+      log_k       +10.80            #95AKR/BOU
+      -analytic 	10.80000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000Sr+2     -1.000H+       +1.000H2(PO4)- = Sr(HPO4)
+      log_k       -4.70             #97MAR/SMI; Uncertainty to include available data.
+      -analytic 	-47.00000E-1   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000Sr+2     +1.000IO3-     = Sr(IO3)+
+      log_k       +0.33             #estimation NEA87     01/02/95
+      -analytic 	33.00000E-2    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000Sr+2     +2.000IO3-     = Sr(IO3)2
+      log_k       -0.55             #estimation NEA87     01/02/95
+      -analytic 	-55.00000E-2   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000Sr+2     +1.000NH3      = Sr(NH3)+2
+      log_k       -0.55             #estimation NEA87     08/02/95
+      -analytic 	-55.00000E-2   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000Sr+2     +1.000NO3-     = Sr(NO3)+
+      log_k       +0.60             #96FAL/REA
+      -analytic 	60.00000E-2    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000Sr+2     +2.000NO3-     = Sr(NO3)2
+      log_k       +0.31             #96FAL/REA
+      -analytic 	31.00000E-2    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000Sr+2     +1.000Nta-3    = Sr(Nta)-
+      log_k       +6.25             #95AKR/BOU
+      -analytic 	62.50000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000Sr+2     -1.000H+       +1.000H2O      = Sr(OH)+
+      log_k       -13.29            #76BAE/MES
+      delta_h     +82.608   #kJ/mol 
+#     Enthalpy of formation: -754.122  kJ/mol  
+      -analytic 	11.82300E-1    00.00000E+0    -43.14916E+2   00.00000E+0    00.00000E+0    
+
++1.000Sr+2     +1.000Ox-2     = Sr(Ox)
+      log_k       +2.54             #95AKR/BOU
+      -analytic 	25.40000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000Sr+2     +2.000Ox-2     = Sr(Ox)2-2
+      log_k       +3.00             #95AKR/BOU
+      -analytic 	30.00000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000Sr+2     -2.000H+       +1.000H2(PO4)- = Sr(PO4)-
+      log_k       -13.56            #96BOU1
+      -analytic 	-13.56000E+0   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000Sr+2     +1.000Pyrophos-4 = Sr(Pyrophos)-2
+      log_k       +5.40             #76SMI/MAR
+      -analytic 	54.00000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000Sr+2     +1.000S2O3-2   = Sr(S2O3)
+      log_k       +2.04             #76SMI/MAR
+      -analytic 	20.40000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000Sr+2     +1.000SO4-2    = Sr(SO4)
+      log_k       +2.30             #06BLA/IGN
+      delta_h     +7.029    #kJ/mol 06BLA/IGN
+#     Enthalpy of formation: -1453.211 kJ/mol  
+      -analytic 	35.31428E-1    00.00000E+0    -36.71502E+1   00.00000E+0    00.00000E+0    
+
++2.000Sr+2     -1.000H+       +1.000Cit-3    +1.000H2O      = Sr2(Cit)(OH)
+      log_k       +0.38             #95AKR/BOU
+      -analytic 	38.00000E-2    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++2.000Sr+2     +1.000UO2+2    +3.000CO3-2    = Sr2UO2(CO3)3
+      log_k       +29.70            #20GRE/GAO
+      -analytic 	29.70000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000Sr+2     +1.000B(OH)4-  = SrB(OH)4+
+      log_k       +1.55             #80BAS
+      -analytic 	15.50000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000Sr+2     +1.000Cl-      = SrCl+
+      log_k       +0.23             #96BOU1
+      delta_h     +4.926    #kJ/mol 
+#     Enthalpy of formation: -713.054  kJ/mol  
+      -analytic 	10.92998E-1    00.00000E+0    -25.73029E+1   00.00000E+0    00.00000E+0    
+
++1.000Sr+2     +1.000F-       = SrF+
+      log_k       +0.30             #96BOU
+      delta_h     +16.740   #kJ/mol 96BOU
+#     Enthalpy of formation: -869.510  kJ/mol  
+      -analytic 	32.32722E-1    00.00000E+0    -87.43911E+1   00.00000E+0    00.00000E+0    
+
++1.000Sr+2     +2.000F-       = SrF2
+      log_k       +2.02             #96FAL/REA
+      -analytic 	20.20000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000Sr+2     +1.000I-       = SrI+
+      log_k       +0.14             #estimation NEA87     01/02/95
+      -analytic 	14.00000E-2    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000Sr+2     +2.000I-       = SrI2
+      log_k       -0.04             #estimation NEA87     01/02/95
+      -analytic 	-40.00000E-3   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000Sr+2     +1.000UO2+2    +3.000CO3-2    = SrUO2(CO3)3-2
+      log_k       +25.90            #20GRE/GAO
+      -analytic 	25.90000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++2.000TcO(OH)2 +2.000H+       -2.000H2O      = Tc2O2(OH)2+2
+      log_k       +12.99            #20GRE/GAO
+      -analytic 	12.99000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000TcO(OH)2 +2.000H+       +1.000CO3-2    -1.000H2O      = TcCO3(OH)2
+      log_k       +19.25            #99RAR/RAN
+      -analytic 	19.25000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000TcO(OH)2 +1.000H+       +1.000CO3-2    = TcCO3(OH)3-
+      log_k       +10.95            #99RAR/RAN
+      -analytic 	10.95000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000TcO(OH)2 +1.000H+       -1.000H2O      +1.000Acetate- = TcO(OH)(Acetate)
+      log_k       +5.55             #11RIC/GRI
+      -analytic 	55.50000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000TcO(OH)2 +1.000H+       +1.000Nta-3    -1.000H2O      = TcO(OH)(Nta)-2
+      log_k       +13.30            #95AKR/BOU
+      -analytic 	13.30000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000TcO(OH)2 +1.000H+       +2.000Nta-3    -1.000H2O      = TcO(OH)(Nta)2-5
+      log_k       +11.70            #95AKR/BOU
+      -analytic 	11.70000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000TcO(OH)2 +1.000Cit-3    = TcO(OH)2Cit-3
+      log_k       +2.80             #13WAL/KAR
+      -analytic 	28.00000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000TcO(OH)2 -1.000H+       +1.000H2O      = TcO(OH)3-
+      log_k       -10.92            #20GRE/GAO
+      delta_h     +39.030   #kJ/mol 97NGU/LAN
+#     Enthalpy of formation: -996.043  kJ/mol  
+      -analytic 	-40.82238E-1   00.00000E+0    -20.38679E+2   00.00000E+0    00.00000E+0    
+
++1.000TcO(OH)2 +2.000H+       +1.000Ox-2     -2.000H2O      = TcO(Ox)
+      log_k       +9.80             #06XIA/HES
+      -analytic 	98.00000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000TcO(OH)2 +2.000H+       +2.000Ox-2     -2.000H2O      = TcO(Ox)2-2
+      log_k       +13.66            #06XIA/HES
+      -analytic 	13.66000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000Th+4     +1.000Acetate- = Th(Acetate)+3
+      log_k       +5.24             #11RIC/GRI
+      -analytic 	52.40000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000Th+4     +2.000Acetate- = Th(Acetate)2+2
+      log_k       +9.44             #11RIC/GRI
+      -analytic 	94.40000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000Th+4     +3.000Acetate- = Th(Acetate)3+
+      log_k       +12.56            #11RIC/GRI
+      -analytic 	12.56000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000Th+4     +4.000Acetate- = Th(Acetate)4
+      log_k       +14.38            #11RIC/GRI
+      -analytic 	14.38000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000Th+4     +5.000Acetate- = Th(Acetate)5-
+      log_k       +15.37            #11RIC/GRI
+      -analytic 	15.37000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000Th+4     +1.000Cit-3    = Th(Cit)+
+      log_k       +14.13            #87RAY/DUF
+      -analytic 	14.13000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000Th+4     +2.000Cit-3    = Th(Cit)2-2
+      log_k       +24.29            #87RAY/DUF
+      -analytic 	24.29000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000Th+4     +5.000CO3-2    = Th(CO3)5-6
+      log_k       +31.00            #09RAN/FUG
+      -analytic 	31.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000Th+4     +1.000Edta-4   = Th(Edta)
+      log_k       +26.95            #95AKR/BOU
+      -analytic 	26.95000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000Th+4     +1.000H2(PO4)- = Th(H2PO4)+3
+      log_k       +5.59             #09RAN/FUG
+      -analytic 	55.90000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000Th+4     +2.000H2(PO4)- = Th(H2PO4)2+2
+      log_k       +10.48            #09RAN/FUG
+      -analytic 	10.48000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000Th+4     +1.000H+       +2.000H2(PO4)- = Th(H3PO4)(H2PO4)+3
+      log_k       +9.70             #09RAN/FUG
+      -analytic 	97.00000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000Th+4     +1.000H+       +1.000H2(PO4)- = Th(H3PO4)+4
+      log_k       +4.03             #09RAN/FUG
+      -analytic 	40.30000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000Th+4     +1.000H+       +1.000Edta-4   = Th(HEdta)+
+      log_k       +28.70            #95AKR/BOU
+      -analytic 	28.70000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000Th+4     +1.000H+       +1.000Ox-2     = Th(HOx)+3
+      log_k       +11.00            #95AKR/BOU
+      -analytic 	11.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000Th+4     +2.000H+       +2.000Ox-2     = Th(HOx)2+2
+      log_k       +18.13            #95AKR/BOU
+      -analytic 	18.13000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000Th+4     +4.000H+       +4.000Ox-2     = Th(HOx)4
+      log_k       +24.30            #95AKR/BOU
+      -analytic 	24.30000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000Th+4     +1.000Malonate-2 = Th(Malonate)+2
+      log_k       +9.32             #13GRI/CAM
+      -analytic 	93.20000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000Th+4     +2.000Malonate-2 = Th(Malonate)2
+      log_k       +16.07            #13GRI/CAM
+      -analytic 	16.07000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000Th+4     +3.000Malonate-2 = Th(Malonate)3-2
+      log_k       +19.63            #13GRI/CAM
+      -analytic 	19.63000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000Th+4     +1.000NO3-     = Th(NO3)+3
+      log_k       +1.30             #09RAN/FUG
+      -analytic 	13.00000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000Th+4     +2.000NO3-     = Th(NO3)2+2
+      log_k       +2.30             #09RAN/FUG
+      -analytic 	23.00000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000Th+4     +1.000Nta-3    = Th(Nta)+
+      log_k       +19.73            #16BON/AUP
+      -analytic 	19.73000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000Th+4     -1.000H+       +4.000CO3-2    +1.000H2O      = Th(OH)(CO3)4-5
+      log_k       +21.60            #09RAN/FUG
+      -analytic 	21.60000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000Th+4     -1.000H+       +1.000Edta-4   +1.000H2O      = Th(OH)(Edta)-
+      log_k       +19.50            #95AKR/BOU
+      -analytic 	19.50000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000Th+4     -1.000H+       +1.000H2O      = Th(OH)+3
+      log_k       -2.50             #09RAN/FUG
+      delta_h     +44.200   #kJ/mol 09RAN/FUG
+#     Enthalpy of formation: -1010.330 kJ/mol  
+      -analytic 	52.43508E-1    00.00000E+0    -23.08727E+2   00.00000E+0    00.00000E+0    
+
++1.000Th+4     -2.000H+       +1.000CO3-2    +2.000H2O      = Th(OH)2(CO3)
+      log_k       +2.50             #09RAN/FUG
+      -analytic 	25.00000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000Th+4     -2.000H+       +2.000CO3-2    +2.000H2O      = Th(OH)2(CO3)2-2
+      log_k       +8.80             #09RAN/FUG
+      -analytic 	88.00000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000Th+4     -2.000H+       +2.000H2O      = Th(OH)2+2
+      log_k       -6.20             #09RAN/FUG
+      delta_h     +85.700   #kJ/mol 09RAN/FUG
+#     Enthalpy of formation: -1254.660 kJ/mol  
+      -analytic 	88.13996E-1    00.00000E+0    -44.76423E+2   00.00000E+0    00.00000E+0    
+
++1.000Th+4     -2.000H+       +1.000Edta-4   +2.000H2O      = Th(OH)2Edta-2
+      log_k       +11.50            #03XIA/FEL
+      -analytic 	11.50000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000Th+4     -3.000H+       +1.000CO3-2    +3.000H2O      = Th(OH)3(CO3)-
+      log_k       -3.70             #09RAN/FUG
+      -analytic 	-37.00000E-1   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000Th+4     -3.000H+       +2.000HGlu-    +3.000H2O      = Th(OH)3(HGlu)2-
+      log_k       -4.90             #Analogy with An(IV)-ISA
+      -analytic 	-49.00000E-1   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000Th+4     -3.000H+       +2.000HIsa-    +3.000H2O      = Th(OH)3(HIsa)2-
+      log_k       -4.90             #09RAI/YUI
+      -analytic 	-49.00000E-1   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000Th+4     -3.000H+       +3.000H2O      = Th(OH)3+
+      log_k       -11.00            #10GRI/RIB
+      delta_h     +125.623  #kJ/mol 
+#     Enthalpy of formation: -1500.566 kJ/mol  
+      -analytic 	11.00820E+0    00.00000E+0    -65.61746E+2   00.00000E+0    00.00000E+0    
+
++1.000Th+4     -3.000H+       +1.000Edta-4   +3.000H2O      = Th(OH)3Edta-3
+      log_k       -4.00             #03XIA/FEL
+      -analytic 	-40.00000E-1   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000Th+4     -4.000H+       +4.000H2O      = Th(OH)4
+      log_k       -17.40            #09RAN/FUG
+      delta_h     +152.688  #kJ/mol 
+#     Enthalpy of formation: -1759.331 kJ/mol  
+      -analytic 	93.49789E-1    00.00000E+0    -79.75450E+2   00.00000E+0    00.00000E+0    
+
++1.000Th+4     -4.000H+       +1.000CO3-2    +4.000H2O      = Th(OH)4(CO3)-2
+      log_k       -15.60            #09RAN/FUG
+      -analytic 	-15.60000E+0   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000Th+4     -4.000H+       +1.000HGlu-    +4.000H2O      = Th(OH)4(HGlu)-
+      log_k       -14.70            #Analogy with An(IV)-ISA
+      -analytic 	-14.70000E+0   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000Th+4     -4.000H+       +2.000HGlu-    +4.000H2O      = Th(OH)4(HGlu)2-2
+      log_k       -12.50            #Analogy with An(IV)-ISA
+      -analytic 	-12.50000E+0   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000Th+4     -4.000H+       +1.000HIsa-    +4.000H2O      = Th(OH)4(HIsa)-
+      log_k       -14.70            #Reevaluated from 09RAI/YUI
+      -analytic 	-14.70000E+0   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000Th+4     -4.000H+       +2.000HIsa-    +4.000H2O      = Th(OH)4(HIsa)2-2
+      log_k       -12.50            #Reevaluated from 09RAI/YUI
+      -analytic 	-12.50000E+0   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000Th+4     +1.000Ox-2     = Th(Ox)+2
+      log_k       +9.70             #08SAS/TAK; 09KOB/SAS
+      -analytic 	97.00000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000Th+4     +2.000Ox-2     = Th(Ox)2
+      log_k       +16.00            #08SAS/TAK; 09KOB/SAS
+      -analytic 	16.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000Th+4     +3.000Ox-2     = Th(Ox)3-2
+      log_k       +22.20            #08SAS/TAK; 09KOB/SAS
+      -analytic 	22.20000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000Th+4     +1.000SO4-2    = Th(SO4)+2
+      log_k       +6.17             #09RAN/FUG
+      delta_h     +20.920   #kJ/mol 09RAN/FUG
+#     Enthalpy of formation: -1657.120 kJ/mol  
+      -analytic 	98.35027E-1    00.00000E+0    -10.92728E+2   00.00000E+0    00.00000E+0    
+
++1.000Th+4     +2.000SO4-2    = Th(SO4)2
+      log_k       +9.69             #09RAN/FUG
+      delta_h     +40.380   #kJ/mol 09RAN/FUG
+#     Enthalpy of formation: -2547.000 kJ/mol  
+      -analytic 	16.76427E+0    00.00000E+0    -21.09194E+2   00.00000E+0    00.00000E+0    
+
++1.000Th+4     +3.000SO4-2    = Th(SO4)3-2
+      log_k       +10.75            #09RAN/FUG
+      -analytic 	10.75000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000Th+4     +1.000Succinat-2 = Th(Succinat)+2
+      log_k       +8.49             #13GRI/CAM
+      -analytic 	84.90000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000Th+4     +2.000Succinat-2 = Th(Succinat)2
+      log_k       +12.92            #13GRI/CAM
+      -analytic 	12.92000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000Th+4     +3.000Succinat-2 = Th(Succinat)3-2
+      log_k       +16.62            #13GRI/CAM
+      -analytic 	16.62000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++2.000Th+4     -2.000H+       +2.000H2O      = Th2(OH)2+6
+      log_k       -5.90             #09RAN/FUG
+      delta_h     +58.300   #kJ/mol 09RAN/FUG
+#     Enthalpy of formation: -2050.760 kJ/mol  
+      -analytic 	43.13722E-1    00.00000E+0    -30.45221E+2   00.00000E+0    00.00000E+0    
+
++2.000Th+4     -3.000H+       +3.000H2O      = Th2(OH)3+5
+      log_k       -6.80             #09RAN/FUG
+      -analytic 	-68.00000E-1   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++4.000Th+4     -12.000H+      +12.000H2O     = Th4(OH)12+4
+      log_k       -26.60            #09RAN/FUG
+      -analytic 	-26.60000E+0   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++4.000Th+4     -8.000H+       +8.000H2O      = Th4(OH)8+8
+      log_k       -20.40            #09RAN/FUG
+      delta_h     +243.000  #kJ/mol 09RAN/FUG
+#     Enthalpy of formation: -5118.440 kJ/mol  
+      -analytic 	22.17177E+0    00.00000E+0    -12.69277E+3   00.00000E+0    00.00000E+0    
+
++6.000Th+4     -14.000H+      +14.000H2O     = Th6(OH)14+10
+      log_k       -36.80            #09RAN/FUG
+      -analytic 	-36.80000E+0   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++6.000Th+4     -15.000H+      +15.000H2O     = Th6(OH)15+9
+      log_k       -36.80            #09RAN/FUG
+      delta_h     +472.800  #kJ/mol 09RAN/FUG
+#     Enthalpy of formation: -8426.850 kJ/mol  
+      -analytic 	46.03100E+0    00.00000E+0    -24.69606E+3   00.00000E+0    00.00000E+0    
+
++1.000Th+4     +1.000Cl-      = ThCl+3
+      log_k       +1.70             #09RAN/FUG
+      -analytic 	17.00000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000Th+4     +1.000F-       = ThF+3
+      log_k       +8.87             #09RAN/FUG
+      delta_h     -0.400    #kJ/mol 09RAN/FUG
+#     Enthalpy of formation: -1104.450 kJ/mol  
+      -analytic 	87.99923E-1    00.00000E+0    20.89346E+0    00.00000E+0    00.00000E+0    
+
++1.000Th+4     +2.000F-       = ThF2+2
+      log_k       +15.63            #09RAN/FUG
+      delta_h     -3.300    #kJ/mol 09RAN/FUG
+#     Enthalpy of formation: -1442.700 kJ/mol  
+      -analytic 	15.05186E+0    00.00000E+0    17.23710E+1    00.00000E+0    00.00000E+0    
+
++1.000Th+4     +3.000F-       = ThF3+
+      log_k       +20.67            #09RAN/FUG
+      -analytic 	20.67000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000Th+4     +4.000F-       = ThF4
+      log_k       +25.58            #09RAN/FUG
+      -analytic 	25.58000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000U+4      +1.000Acetate- = U(Acetate)+3
+      log_k       +5.64             #12GRI/GAR2
+      -analytic 	56.40000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000U+4      +2.000Acetate- = U(Acetate)2+2
+      log_k       +9.81             #12GRI/GAR2
+      -analytic 	98.10000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000U+4      +4.000CO3-2    = U(CO3)4-4
+      log_k       +35.12            #03GUI/FAN
+      -analytic 	35.12000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000U+4      +5.000CO3-2    = U(CO3)5-6
+      log_k       +34.00            #03GUI/FAN
+      delta_h     -20.000   #kJ/mol 03GUI/FAN
+#     Enthalpy of formation: -3987.350 kJ/mol  
+      -analytic 	30.49615E+0    00.00000E+0    10.44673E+2    00.00000E+0    00.00000E+0    
+
++1.000U+4      +1.000Edta-4   = U(Edta)
+      log_k       +29.50            #05HUM/AND
+      -analytic 	29.50000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000U+4      +1.000NO3-     = U(NO3)+3
+      log_k       +1.47             #92GRE/FUG
+      -analytic 	14.70000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000U+4      +2.000NO3-     = U(NO3)2+2
+      log_k       +2.30             #92GRE/FUG
+      -analytic 	23.00000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000U+4      +1.000Nta-3    = U(Nta)+
+      log_k       +20.00            #95AKR/BOU
+      -analytic 	20.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000U+4      -1.000H+       +1.000Edta-4   +1.000H2O      = U(OH)(Edta)-
+      log_k       +22.70            #23ROD/COL
+      -analytic 	22.70000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000U+4      -1.000H+       +1.000H2O      = U(OH)+3
+      log_k       -0.54             #20GRE/GAO
+      delta_h     +46.910   #kJ/mol 
+#     Enthalpy of formation: -830.119  kJ/mol  
+      -analytic 	76.78279E-1    00.00000E+0    -24.50280E+2   00.00000E+0    00.00000E+0    
+
++1.000U+4      -2.000H+       +2.000CO3-2    +2.000H2O      = U(OH)2(CO3)2-2
+      log_k       +14.36            #98RAI/HES
+      -analytic 	14.36000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000U+4      -2.000H+       +1.000Edta-4   +2.000H2O      = U(OH)2(Edta)-2
+      log_k       +16.68            #23ROD/COL
+      -analytic 	16.68000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000U+4      -2.000H+       +2.000H2O      = U(OH)2+2
+      log_k       -1.90             #20GRE/GAO
+      delta_h     +59.014   #kJ/mol 
+#     Enthalpy of formation: -1103.845 kJ/mol  
+      -analytic 	84.38809E-1    00.00000E+0    -30.82516E+2   00.00000E+0    00.00000E+0    
+
++1.000U+4      -3.000H+       +1.000Edta-4   +3.000H2O      = U(OH)3(Edta)-3
+      log_k       +7.06             #23ROD/COL
+      -analytic 	70.60000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000U+4      -3.000H+       +3.000H2O      = U(OH)3+
+      log_k       -5.20             #20GRE/GAO
+      delta_h     +89.407   #kJ/mol 
+#     Enthalpy of formation: -1359.281 kJ/mol  
+      -analytic 	10.46343E+0    00.00000E+0    -46.70053E+2   00.00000E+0    00.00000E+0    
+
++1.000U+4      -4.000H+       +4.000H2O      = U(OH)4
+      log_k       -10.00            #03GUI/FAN
+      delta_h     +109.870  #kJ/mol 
+#     Enthalpy of formation: -1624.649 kJ/mol  
+      -analytic 	92.48398E-1    00.00000E+0    -57.38910E+2   00.00000E+0    00.00000E+0    
+
++1.000U+4      -4.000H+       +1.000HGlu-    +4.000H2O      = U(OH)4(HGlu)-
+      log_k       -7.60             #Analogy with An(IV)-ISA
+      -analytic 	-76.00000E-1   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000U+4      -4.000H+       +2.000HGlu-    +4.000H2O      = U(OH)4(HGlu)2-2
+      log_k       -5.40             #Analogy with An(IV)-ISA
+      -analytic 	-54.00000E-1   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000U+4      -4.000H+       +1.000HIsa-    +4.000H2O      = U(OH)4(HIsa)-
+      log_k       -7.60             #19KOB/SAS
+      -analytic 	-76.00000E-1   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000U+4      -4.000H+       +2.000HIsa-    +4.000H2O      = U(OH)4(HIsa)2-2
+      log_k       -5.40             #19KOB/SAS
+      -analytic 	-54.00000E-1   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000U+4      +2.000Ox-2     = U(Ox)2
+      log_k       +18.63            #12GRI/GAR2
+      -analytic 	18.63000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000U+4      +3.000Ox-2     = U(Ox)3-2
+      log_k       +24.19            #12GRI/GAR2
+      -analytic 	24.19000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000U+4      +1.000SO4-2    = U(SO4)+2
+      log_k       +6.58             #92GRE/FUG
+      delta_h     +8.000    #kJ/mol 92GRE/FUG
+#     Enthalpy of formation: -1492.540 kJ/mol  
+      -analytic 	79.81540E-1    00.00000E+0    -41.78691E+1   00.00000E+0    00.00000E+0    
+
++1.000U+4      +2.000SO4-2    = U(SO4)2
+      log_k       +10.51            #92GRE/FUG
+      delta_h     +32.700   #kJ/mol 92GRE/FUG
+#     Enthalpy of formation: -2377.180 kJ/mol  
+      -analytic 	16.23879E+0    00.00000E+0    -17.08040E+2   00.00000E+0    00.00000E+0    
+
++1.000U+4      +1.000Br-      = UBr+3
+      log_k       +1.46             #92GRE/FUG
+      -analytic 	14.60000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000U+4      +1.000Cl-      = UCl+3
+      log_k       +1.72             #92GRE/FUG
+      delta_h     -19.000   #kJ/mol 92GRE/FUG
+#     Enthalpy of formation: -777.280  kJ/mol  
+      -analytic 	-16.08657E-1   00.00000E+0    99.24391E+1    00.00000E+0    00.00000E+0    
+
++1.000U+4      +1.000F-       = UF+3
+      log_k       +9.42             #03GUI/FAN
+      delta_h     -5.600    #kJ/mol 92GRE/FUG
+#     Enthalpy of formation: -932.150  kJ/mol  
+      -analytic 	84.38922E-1    00.00000E+0    29.25084E+1    00.00000E+0    00.00000E+0    
+
++1.000U+4      +2.000F-       = UF2+2
+      log_k       +16.56            #03GUI/FAN
+      delta_h     -3.500    #kJ/mol 92GRE/FUG
+#     Enthalpy of formation: -1265.400 kJ/mol  
+      -analytic 	15.94683E+0    00.00000E+0    18.28177E+1    00.00000E+0    00.00000E+0    
+
++1.000U+4      +3.000F-       = UF3+
+      log_k       +21.89            #03GUI/FAN
+      delta_h     +0.500    #kJ/mol 92GRE/FUG
+#     Enthalpy of formation: -1596.750 kJ/mol  
+      -analytic 	21.97760E+0    00.00000E+0    -26.11682E+0   00.00000E+0    00.00000E+0    
+
++1.000U+4      +4.000F-       = UF4
+      log_k       +26.34            #03GUI/FAN
+      delta_h     -8.430    #kJ/mol 
+#     Enthalpy of formation: -1941.028 kJ/mol  
+      -analytic 	24.86313E+0    00.00000E+0    44.03296E+1    00.00000E+0    00.00000E+0    
+
++1.000U+4      +5.000F-       = UF5-
+      log_k       +27.73            #03GUI/FAN
+      delta_h     -11.636   #kJ/mol 
+#     Enthalpy of formation: -2279.584 kJ/mol  
+      -analytic 	25.69146E+0    00.00000E+0    60.77906E+1    00.00000E+0    00.00000E+0    
+
++1.000U+4      +6.000F-       = UF6-2
+      log_k       +29.80            #03GUI/FAN
+      -analytic 	29.80000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000U+4      +1.000I-       = UI+3
+      log_k       +1.25             #92GRE/FUG
+      -analytic 	12.50000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000UO2+2    +1.000Acetate- = UO2(Acetate)+
+      log_k       +3.02             #11RIC/GRI
+      delta_h     -15.894   #kJ/mol 
+#     Enthalpy of formation: -1520.904 kJ/mol  
+      -analytic 	23.54907E-2    00.00000E+0    83.02014E+1    00.00000E+0    00.00000E+0    
+
++1.000UO2+2    +2.000Acetate- = UO2(Acetate)2
+      log_k       +5.20             #11RIC/GRI
+      delta_h     -34.940   #kJ/mol 
+#     Enthalpy of formation: -2025.960 kJ/mol  
+      -analytic 	-92.12252E-2   00.00000E+0    18.25043E+2    00.00000E+0    00.00000E+0    
+
++1.000UO2+2    +3.000Acetate- = UO2(Acetate)3-
+      log_k       +7.03             #11RIC/GRI
+      delta_h     -65.460   #kJ/mol 
+#     Enthalpy of formation: -2542.491 kJ/mol  
+      -analytic 	-44.38100E-1   00.00000E+0    34.19214E+2    00.00000E+0    00.00000E+0    
+
++1.000UO2+2    +1.000Cit-3    = UO2(Cit)-
+      log_k       +8.96             #05HUM/AND
+      -analytic 	89.60000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000UO2+2    +1.000CO3-2    = UO2(CO3)
+      log_k       +9.94             #03GUI/FAN
+      delta_h     +5.000    #kJ/mol 92GRE/FUG
+#     Enthalpy of formation: -1689.230 kJ/mol  
+      -analytic 	10.81596E+0    00.00000E+0    -26.11682E+1   00.00000E+0    00.00000E+0    
+
++1.000UO2+2    +2.000CO3-2    = UO2(CO3)2-2
+      log_k       +16.61            #03GUI/FAN
+      delta_h     +18.500   #kJ/mol 92GRE/FUG
+#     Enthalpy of formation: -2350.960 kJ/mol  
+      -analytic 	19.85106E+0    00.00000E+0    -96.63223E+1   00.00000E+0    00.00000E+0    
+
++1.000UO2+2    +3.000CO3-2    = UO2(CO3)3-4
+      log_k       +21.84            #03GUI/FAN
+      delta_h     -39.200   #kJ/mol 03GUI/FAN
+#     Enthalpy of formation: -3083.890 kJ/mol  
+      -analytic 	14.97245E+0    00.00000E+0    20.47559E+2    00.00000E+0    00.00000E+0    
+
++1.000UO2+     +3.000CO3-2    = UO2(CO3)3-5
+      log_k       +6.95             #03GUI/FAN
+      -analytic 	69.50000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000UO2+2    +1.000Edta-4   = UO2(Edta)-2
+      log_k       +13.70            #05HUM/AND
+      -analytic 	13.70000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000UO2+2    +2.000H+       +1.000AsO4-3   = UO2(H2AsO4)+
+      log_k       +21.96            #03GUI/FAN
+      -analytic 	21.96000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000UO2+2    +4.000H+       +2.000AsO4-3   = UO2(H2AsO4)2
+      log_k       +41.53            #03GUI/FAN
+      -analytic 	41.53000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000UO2+2    +1.000H+       +2.000H2(PO4)- = UO2(H2PO4)(H3PO4)+
+      log_k       +5.93             #92GRE/FUG
+      -analytic 	59.30000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000UO2+2    +1.000H2(PO4)- = UO2(H2PO4)+
+      log_k       +3.26             #92GRE/FUG
+      delta_h     -15.340   #kJ/mol 
+#     Enthalpy of formation: -2336.940 kJ/mol  
+      -analytic 	57.25474E-2    00.00000E+0    80.12640E+1    00.00000E+0    00.00000E+0    
+
++1.000UO2+2    +2.000H2(PO4)- = UO2(H2PO4)2
+      log_k       +4.92             #92GRE/FUG
+      delta_h     -51.871   #kJ/mol 
+#     Enthalpy of formation: -3676.070 kJ/mol  
+      -analytic 	-41.67409E-1   00.00000E+0    27.09411E+2    00.00000E+0    00.00000E+0    
+
++1.000UO2+2    +1.000H+       +1.000H2(PO4)- = UO2(H3PO4)+2
+      log_k       +2.90             #92GRE/FUG
+      -analytic 	29.00000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000UO2+2    +1.000H+       +1.000AsO4-3   = UO2(HAsO4)
+      log_k       +18.76            #03GUI/FAN
+      -analytic 	18.76000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000UO2+2    +1.000H+       +1.000Cit-3    = UO2(HCit)
+      log_k       +11.36            #05HUM/AND
+      -analytic 	11.36000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000UO2+2    +1.000H+       +1.000Edta-4   = UO2(HEdta)-
+      log_k       +19.61            #05HUM/AND
+      -analytic 	19.61000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000UO2+2    +1.000HGlu-    = UO2(HGlu)+
+      log_k       +2.59             #09ZHA/HEL
+      -analytic 	25.90000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000UO2+2    +1.000HIsa-    = UO2(HIsa)+
+      log_k       +3.70             #04RAO/GAR
+      -analytic 	37.00000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000UO2+2    +2.000HIsa-    = UO2(HIsa)2
+      log_k       +6.60             #04RAO/GAR
+      -analytic 	66.00000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000UO2+2    +3.000HIsa-    = UO2(HIsa)3-
+      log_k       +8.50             #04RAO/GAR
+      -analytic 	85.00000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000UO2+2    +1.000H+       +1.000Nta-3    = UO2(HNta)
+      log_k       +14.50            #06DES/GIA
+      -analytic 	14.50000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000UO2+2    -1.000H+       +1.000H2(PO4)- = UO2(HPO4)
+      log_k       +0.03             #92GRE/FUG
+      delta_h     +2.783    #kJ/mol 
+#     Enthalpy of formation: -2318.816 kJ/mol  
+      -analytic 	51.75607E-2    00.00000E+0    -14.53662E+1   00.00000E+0    00.00000E+0    
+
++1.000UO2+2    +2.000H+       +2.000SeO3-2   = UO2(HSeO3)2
+      log_k       +22.23            #20GRE/GAO
+      -analytic 	22.23000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000UO2+2    -12.000H+      -12.000e-      +2.000I-       +6.000H2O      = UO2(IO3)2
+      log_k       -219.54           #92GRE/FUG
+      -analytic 	-21.95400E+1   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000UO2+2    +1.000NO3-     = UO2(NO3)+
+      log_k       -0.19             #20GRE/GAO
+      delta_h     +20.900   #kJ/mol 20GRE/GAO
+#     Enthalpy of formation: -1204.950 kJ/mol  
+      -analytic 	34.71523E-1    00.00000E+0    -10.91683E+2   00.00000E+0    00.00000E+0    
+
++1.000UO2+2    +1.000Nta-3    = UO2(Nta)-
+      log_k       +10.15            #06DES/GIA
+      -analytic 	10.15000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000UO2+2    -1.000H+       +1.000HGlu-    +1.000H2O      = UO2(OH)(HGlu)
+      log_k       +0.20             #09ZHA/HEL
+      -analytic 	20.00000E-2    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000UO2+2    -1.000H+       +1.000Ox-2     +1.000H2O      = UO2(OH)(Ox)-
+      log_k       +0.63             #56GRI/PTI
+      -analytic 	63.00000E-2    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000UO2+2    -1.000H+       +1.000H2O      = UO2(OH)+
+      log_k       -5.25             #03GUI/FAN
+      delta_h     +43.300   #kJ/mol 20GRE/GAO
+#     Enthalpy of formation: -1261.530 kJ/mol  
+      -analytic 	23.35834E-1    00.00000E+0    -22.61717E+2   00.00000E+0    00.00000E+0    
+
++1.000UO2+2    -2.000H+       +2.000H2O      = UO2(OH)2
+      log_k       -12.15            #03GUI/FAN
+      delta_h     +76.821   #kJ/mol 
+#     Enthalpy of formation: -1513.839 kJ/mol  
+      -analytic 	13.08461E-1    00.00000E+0    -40.12640E+2   00.00000E+0    00.00000E+0    
+
++1.000UO2+2    -3.000H+       +3.000H2O      = UO2(OH)3-
+      log_k       -20.25            #03GUI/FAN
+      delta_h     +113.757  #kJ/mol 
+#     Enthalpy of formation: -1762.732 kJ/mol  
+      -analytic 	-32.06291E-2   00.00000E+0    -59.41942E+2   00.00000E+0    00.00000E+0    
+
++1.000UO2+2    -3.000H+       +2.000HIsa-    +3.000H2O      = UO2(OH)3(HIsa)2-3
+      log_k       -14.50            #19KOB/SAS
+      -analytic 	-14.50000E+0   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000UO2+2    -4.000H+       +4.000H2O      = UO2(OH)4-2
+      log_k       -32.40            #03GUI/FAN
+      delta_h     +164.152  #kJ/mol 
+#     Enthalpy of formation: -1998.167 kJ/mol  
+      -analytic 	-36.41804E-1   00.00000E+0    -85.74256E+2   00.00000E+0    00.00000E+0    
+
++1.000UO2+2    +1.000Ox-2     = UO2(Ox)
+      log_k       +7.13             #05HUM/AND
+      delta_h     +25.360   #kJ/mol 
+#     Enthalpy of formation: -1824.300 kJ/mol  05HUM/AND
+      -analytic 	11.57288E+0    00.00000E+0    -13.24645E+2   00.00000E+0    00.00000E+0    
+
++1.000UO2+2    +2.000Ox-2     = UO2(Ox)2-2
+      log_k       +11.65            #05HUM/AND
+      -analytic 	11.65000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000UO2+2    +3.000Ox-2     = UO2(Ox)3-4
+      log_k       +13.80            #05HUM/AND
+      -analytic 	13.80000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000UO2+2    +1.000Phthalat-2 = UO2(Phthalat)
+      log_k       +5.56             #11GRI/COL2
+      -analytic 	55.60000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000UO2+2    -2.000H+       +1.000H2(PO4)- = UO2(PO4)-
+      log_k       -8.55             #20GRE/GAO
+      -analytic 	-85.50000E-1   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000UO2+2    +1.000S2O3-2   = UO2(S2O3)
+      log_k       +2.80             #92GRE/FUG
+      -analytic 	28.00000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000UO2+2    +1.000SeO4-2   = UO2(SeO4)
+      log_k       +2.93             #20GRE/GAO
+      delta_h     +20.000   #kJ/mol 20GRE/GAO
+#     Enthalpy of formation: -1602.500 kJ/mol  
+      -analytic 	64.33850E-1    00.00000E+0    -10.44673E+2   00.00000E+0    00.00000E+0    
+
++1.000UO2+2    +2.000SeO4-2   = UO2(SeO4)2-2
+      log_k       +4.03             #20GRE/GAO
+      delta_h     +31.000   #kJ/mol 20GRE/GAO
+#     Enthalpy of formation: -2195.000 kJ/mol  
+      -analytic 	94.60967E-1    00.00000E+0    -16.19243E+2   00.00000E+0    00.00000E+0    
+
++1.000UO2+2    +1.000SO3-2    = UO2(SO3)
+      log_k       +6.60             #92GRE/FUG
+      -analytic 	66.00000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000UO2+2    +1.000SO4-2    = UO2(SO4)
+      log_k       +3.15             #20GRE/GAO
+      delta_h     +19.500   #kJ/mol 03GUI/FAN
+#     Enthalpy of formation: -1908.840 kJ/mol  
+      -analytic 	65.66253E-1    00.00000E+0    -10.18556E+2   00.00000E+0    00.00000E+0    
+
++1.000UO2+2    +2.000SO4-2    = UO2(SO4)2-2
+      log_k       +4.14             #20GRE/GAO
+      delta_h     +35.100   #kJ/mol 03GUI/FAN
+#     Enthalpy of formation: -2802.580 kJ/mol  
+      -analytic 	10.28926E+0    00.00000E+0    -18.33401E+2   00.00000E+0    00.00000E+0    
+
++1.000UO2+2    +3.000SO4-2    = UO2(SO4)3-4
+      log_k       +3.02             #03GUI/FAN
+      -analytic 	30.20000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000UO2+2    +1.000Succinat-2 = UO2(Succinat)
+      log_k       +5.28             #13GRI/CAM
+      -analytic 	52.80000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000UO2+2    +1.000Br-      = UO2Br+
+      log_k       +0.22             #92GRE/FUG
+      -analytic 	22.00000E-2    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000UO2+2    +1.000Cl-      = UO2Cl+
+      log_k       +0.17             #92GRE/FUG
+      delta_h     +8.000    #kJ/mol 92GRE/FUG
+#     Enthalpy of formation: -1178.080 kJ/mol  
+      -analytic 	15.71540E-1    00.00000E+0    -41.78691E+1   00.00000E+0    00.00000E+0    
+
++1.000UO2+2    +2.000Cl-      = UO2Cl2
+      log_k       -1.10             #92GRE/FUG
+      delta_h     +15.000   #kJ/mol 92GRE/FUG
+#     Enthalpy of formation: -1338.160 kJ/mol  
+      -analytic 	15.27887E-1    00.00000E+0    -78.35046E+1   00.00000E+0    00.00000E+0    
+
++1.000UO2+2    +1.000CO3-2    +1.000F-       = UO2CO3F-
+      log_k       +13.70            #03GUI/FAN
+      -analytic 	13.70000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000UO2+2    +1.000CO3-2    +2.000F-       = UO2CO3F2-2
+      log_k       +15.57            #03GUI/FAN
+      -analytic 	15.57000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000UO2+2    +1.000CO3-2    +3.000F-       = UO2CO3F3-3
+      log_k       +16.38            #03GUI/FAN
+      -analytic 	16.38000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000UO2+2    +1.000F-       = UO2F+
+      log_k       +5.16             #03GUI/FAN
+      delta_h     -0.540    #kJ/mol 20GRE/GAO
+#     Enthalpy of formation: -1354.890 kJ/mol  
+      -analytic 	50.65396E-1    00.00000E+0    28.20616E+0    00.00000E+0    00.00000E+0    
+
++1.000UO2+2    +2.000F-       = UO2F2
+      log_k       +8.83             #03GUI/FAN
+      delta_h     -1.340    #kJ/mol 20GRE/GAO
+#     Enthalpy of formation: -1691.040 kJ/mol  
+      -analytic 	85.95242E-1    00.00000E+0    69.99307E+0    00.00000E+0    00.00000E+0    
+
++1.000UO2+2    +3.000F-       = UO2F3-
+      log_k       +10.90            #03GUI/FAN
+      delta_h     -1.180    #kJ/mol 20GRE/GAO
+#     Enthalpy of formation: -2026.230 kJ/mol  
+      -analytic 	10.69327E+0    00.00000E+0    61.63569E+0    00.00000E+0    00.00000E+0    
+
++1.000UO2+2    +4.000F-       = UO2F4-2
+      log_k       +11.84            #03GUI/FAN
+      delta_h     -2.120    #kJ/mol 20GRE/GAO
+#     Enthalpy of formation: -2362.520 kJ/mol  
+      -analytic 	11.46859E+0    00.00000E+0    11.07353E+1    00.00000E+0    00.00000E+0    
+
++1.000UO2+2    +1.000H+       +1.000SeO3-2   = UO2HSeO3+
+      log_k       +11.63            #20GRE/GAO
+      -analytic 	11.63000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000UO2+2    -6.000H+       -6.000e-       +1.000I-       +3.000H2O      = UO2IO3+
+      log_k       -109.56           #92GRE/FUG
+      delta_h     +704.370  #kJ/mol 92GRE/FUG
+#     Enthalpy of formation: -1228.900 kJ/mol  
+      -analytic 	13.84033E+0    00.00000E+0    -36.79181E+3   00.00000E+0    00.00000E+0    
+
++1.000UO2+2    -1.000H+       +1.000H4(SiO4) = UO2SiO(OH)3+
+      log_k       -1.88             #20GRE/GAO
+      delta_h     +40.000   #kJ/mol 20GRE/GAO
+#     Enthalpy of formation: -2440.194 kJ/mol  
+      -analytic 	51.27699E-1    00.00000E+0    -20.89346E+2   00.00000E+0    00.00000E+0    
+
++1.000U+4      +1.000Ox-2     = UOx+2
+      log_k       +10.67            #12GRI/GAR2
+      -analytic 	10.67000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000Zn+2     +1.000SeO4-2   = Zn(SeO4)
+      log_k       +2.16             #05OLI/NOL
+      delta_h     +4.600    #kJ/mol 05OLI/NOL
+#     Enthalpy of formation: -752.290  kJ/mol  
+      -analytic 	29.65885E-1    00.00000E+0    -24.02747E+1   00.00000E+0    00.00000E+0    
+
++4.000CO3-2    +1.000Zr+4     = Zr(CO3)4-4
+      log_k       +42.90            #05BRO/CUR
+      -analytic 	42.90000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++2.000NO3-     +1.000Zr+4     = Zr(NO3)2+2
+      log_k       +2.64             #05BRO/CUR
+      -analytic 	26.40000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
+-1.000H+       +1.000Zr+4     +1.000H2O      = Zr(OH)+3
+      log_k       +0.32             #05BRO/CUR
+      -analytic 	32.00000E-2    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
+-2.000H+       +1.000Zr+4     +2.000H2O      = Zr(OH)2+2
+      log_k       +0.98             #05BRO/CUR
+      -analytic 	98.00000E-2    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
+-4.000H+       +1.000Zr+4     +4.000H2O      = Zr(OH)4
+      log_k       -2.19             #05BRO/CUR
+      -analytic 	-21.90000E-1   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
+-6.000H+       +1.000Zr+4     +6.000H2O      = Zr(OH)6-2
+      log_k       -29.00            #05BRO/CUR
+      -analytic 	-29.00000E+0   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++2.000SO4-2    +1.000Zr+4     = Zr(SO4)2
+      log_k       +11.54            #05BRO/CUR
+      delta_h     +67.380   #kJ/mol 
+#     Enthalpy of formation: -2359.800 kJ/mol  05BRO/CUR
+      -analytic 	23.34447E+0    00.00000E+0    -35.19503E+2   00.00000E+0    00.00000E+0    
+
++3.000SO4-2    +1.000Zr+4     = Zr(SO4)3-2
+      log_k       +14.30            #05BRO/CUR
+      -analytic 	14.30000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
+-4.000H+       +3.000Zr+4     +4.000H2O      = Zr3(OH)4+8
+      log_k       +0.40             #05BRO/CUR
+      delta_h     -1.980    #kJ/mol 
+#     Enthalpy of formation: -2970.800 kJ/mol  05BRO/CUR
+      -analytic 	53.11889E-3    00.00000E+0    10.34226E+1    00.00000E+0    00.00000E+0    
+
+-15.000H+      +4.000Zr+4     +15.000H2O     = Zr4(OH)15+
+      log_k       +12.58            #05BRO/CUR
+      -analytic 	12.58000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
+-16.000H+      +4.000Zr+4     +16.000H2O     = Zr4(OH)16
+      log_k       +8.39             #05BRO/CUR
+      delta_h     +301.120  #kJ/mol 
+#     Enthalpy of formation: -6706.160 kJ/mol  05BRO/CUR
+      -analytic 	61.14396E+0    00.00000E+0    -15.72859E+3   00.00000E+0    00.00000E+0    
+
++1.000Cl-      +1.000Zr+4     = ZrCl+3
+      log_k       +1.59             #05BRO/CUR
+      -analytic 	15.90000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++2.000Cl-      +1.000Zr+4     = ZrCl2+2
+      log_k       +2.17             #05BRO/CUR
+      -analytic 	21.70000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000F-       +1.000Zr+4     = ZrF+3
+      log_k       +10.12            #05BRO/CUR
+      delta_h     -17.500   #kJ/mol 05BRO/CUR
+#     Enthalpy of formation: -961.350  kJ/mol  
+      -analytic 	70.54132E-1    00.00000E+0    91.40887E+1    00.00000E+0    00.00000E+0    
+
++2.000F-       +1.000Zr+4     = ZrF2+2
+      log_k       +18.55            #05BRO/CUR
+      delta_h     -16.800   #kJ/mol 05BRO/CUR
+#     Enthalpy of formation: -1296.000 kJ/mol  
+      -analytic 	15.60677E+0    00.00000E+0    87.75251E+1    00.00000E+0    00.00000E+0    
+
++3.000F-       +1.000Zr+4     = ZrF3+
+      log_k       +24.72            #05BRO/CUR
+      delta_h     -11.200   #kJ/mol 05BRO/CUR
+#     Enthalpy of formation: -1625.750 kJ/mol  
+      -analytic 	22.75784E+0    00.00000E+0    58.50167E+1    00.00000E+0    00.00000E+0    
+
++4.000F-       +1.000Zr+4     = ZrF4
+      log_k       +30.11            #05BRO/CUR
+      delta_h     -22.000   #kJ/mol 05BRO/CUR
+#     Enthalpy of formation: -1971.900 kJ/mol  
+      -analytic 	26.25577E+0    00.00000E+0    11.49140E+2    00.00000E+0    00.00000E+0    
+
++5.000F-       +1.000Zr+4     = ZrF5-
+      log_k       +34.60            #05BRO/CUR
+      -analytic 	34.60000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++6.000F-       +1.000Zr+4     = ZrF6-2
+      log_k       +38.11            #05BRO/CUR
+      -analytic 	38.11000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000NO3-     +1.000Zr+4     = ZrNO3+3
+      log_k       +1.59             #05BRO/CUR
+      -analytic 	15.90000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
++1.000SO4-2    +1.000Zr+4     = ZrSO4+2
+      log_k       +7.04             #05BRO/CUR
+      delta_h     +36.940   #kJ/mol 
+#     Enthalpy of formation: -1480.900 kJ/mol  05BRO/CUR
+      -analytic 	13.51161E+0    00.00000E+0    -19.29511E+2   00.00000E+0    00.00000E+0    
 
 
 PHASES
 
+(HgOH)3PO4(s)
+(HgOH)3PO4 = -5.000H+       +1.000H2(PO4)- +3.000H2O      +3.000Hg+2     
+      log_k       -3.80             #05POW/BRO
+      -analytic 	-38.00000E-1   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
+(NH4)4NpO2(CO3)3(cr)
+(NH4)4NpO2(CO3)3 = +1.000NpO2+2   +4.000H+       +3.000CO3-2    +4.000NH3      
+      log_k       -64.30            #20GRE/GAO
+      -analytic 	-64.30000E+0   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
+(PuO2)3(PO4)2:4H2O(am)
+(PuO2)3(PO4)2:4H2O = +3.000PuO2+2   -4.000H+       +2.000H2(PO4)- +4.000H2O      
+      log_k       -9.85             #20GRE/GAO
+      -analytic 	-98.50000E-1   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
 (UO2)2(As2O7)(cr)
-(UO2)2(As2O7)     = 2.000UO2+2     + 2.000H+     + 2.000AsO4-3     - 1.000H2O
-     log_k   -29.010     
-     delta_h -102.450    #kJ/mol        
-     # Enthalpy of formation:           -3426        #kJ/mol        #92GRE/FUG
-     -analytic -4.69584E+1 0E+0 5.35133E+3 0E+0 0E+0
+(UO2)2(As2O7) = +2.000UO2+2    +2.000H+       +2.000AsO4-3   -1.000H2O      
+      log_k       -29.01            
+      delta_h     -102.450  #kJ/mol 
+#     Enthalpy of formation: -3426.000 kJ/mol  92GRE/FUG
+      -analytic 	-46.95847E+0   00.00000E+0    53.51336E+2    00.00000E+0    00.00000E+0    
 
 (UO2)3(AsO4)2(cr)
-(UO2)3(AsO4)2     = 3.000UO2+2     + 2.000AsO4-3
-     log_k   -27.400     
-     delta_h -143.880    #kJ/mol        
-     # Enthalpy of formation:           -4689.4        #kJ/mol        #92GRE/FUG
-     -analytic -5.26067E+1 0E+0 7.51536E+3 0E+0 0E+0
+(UO2)3(AsO4)2 = +3.000UO2+2    +2.000AsO4-3   
+      log_k       -27.40            
+      delta_h     -143.880  #kJ/mol 
+#     Enthalpy of formation: -4689.400 kJ/mol  92GRE/FUG
+      -analytic 	-52.60669E+0   00.00000E+0    75.15376E+2    00.00000E+0    00.00000E+0    
 
 (UO2)3(PO4)2(cr)
-(UO2)3(PO4)2     = 3.000UO2+2     - 4.000H+     + 2.000H2(PO4)-
-     log_k     2.800     
-     delta_h -170.900    #kJ/mol        
-     # Enthalpy of formation:           -5491.3        #kJ/mol        #92GRE/FUG
-     -analytic -2.71404E+1 0E+0 8.92672E+3 0E+0 0E+0
+(UO2)3(PO4)2 = +3.000UO2+2    -4.000H+       +2.000H2(PO4)- 
+      log_k       +2.80             
+      delta_h     -170.900  #kJ/mol 
+#     Enthalpy of formation: -5491.300 kJ/mol  92GRE/FUG
+      -analytic 	-27.14039E+0   00.00000E+0    89.26729E+2    00.00000E+0    00.00000E+0    
 
 (UO2)3(PO4)2:4H2O(cr)
-(UO2)3(PO4)2:4H2O     = 3.000UO2+2     - 4.000H+     + 2.000H2(PO4)-     + 4.000H2O
-     log_k   -14.150     #92SAN/BRU
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic -1.415E+1 0E+0 0E+0 0E+0 0E+0
+(UO2)3(PO4)2:4H2O = +3.000UO2+2    -4.000H+       +2.000H2(PO4)- +4.000H2O      
+      log_k       -10.24            #20GRE/GAO
+      -analytic 	-10.24000E+0   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
 
 (UO2)3(PO4)2:6H2O(s)
-(UO2)3(PO4)2:6H2O     = 3.000UO2+2     - 4.000H+     + 2.000H2(PO4)-     + 6.000H2O
-     log_k   -10.200     
-     delta_h  -48.780    #kJ/mol        
-     # Enthalpy of formation:           -7328.4        #kJ/mol        #03GUI/FAN
-     -analytic -1.87459E+1 0E+0 2.54795E+3 0E+0 0E+0
+(UO2)3(PO4)2:6H2O = +3.000UO2+2    -4.000H+       +2.000H2(PO4)- +6.000H2O      
+      log_k       -10.20            
+      delta_h     -48.780   #kJ/mol 
+#     Enthalpy of formation: -7328.400 kJ/mol  03GUI/FAN
+      -analytic 	-18.74589E+0   00.00000E+0    25.47957E+2    00.00000E+0    00.00000E+0    
 
 Acanthite
-Ag2S     = 2.000Ag+     - 1.000H+     + 1.000HS-
-     log_k   -36.070     
-     delta_h  224.768    #kJ/mol        
-     # Enthalpy of formation:           -29.488        #kJ/mol        
-     -analytic 3.30761E+0 0E+0 -1.17404E+4 0E+0 0E+0
+Ag2S = +2.000Ag+      -1.000H+       +1.000HS-      
+      log_k       -36.07            
+      delta_h     +224.768  #kJ/mol 
+#     Enthalpy of formation: -29.488   kJ/mol  
+      -analytic 	33.07663E-1    00.00000E+0    -11.74045E+3   00.00000E+0    00.00000E+0    
 
 Acmite
-NaFeSi2O6     = 1.000Na+     + 1.000Fe+3     - 4.000H+     + 2.000H4(SiO4)     - 2.000H2O
-     log_k     0.920     
-     delta_h  -55.568    #kJ/mol        
-     # Enthalpy of formation:           -2584.5        #kJ/mol        #95ROB/HEM
-     -analytic -8.81508E+0 0E+0 2.90251E+3 0E+0 0E+0
+NaFeSi2O6 = +1.000Na+      +1.000Fe+3     -4.000H+       +2.000H4(SiO4) -2.000H2O      
+      log_k       +0.89             
+      delta_h     -56.624   #kJ/mol 
+#     Enthalpy of formation: -2584.500 kJ/mol  95ROB/HEM
+      -analytic 	-90.30099E-1   00.00000E+0    29.57678E+2    00.00000E+0    00.00000E+0    
+      -Vm       64.600
 
 Afwillite
-Ca3Si2O4(OH)6     = 3.000Ca+2     - 6.000H+     + 2.000H4(SiO4)     + 2.000H2O
-     log_k    49.420     #10BLA/BOU1
-     delta_h -269.228    #kJ/mol        
-     # Enthalpy of formation:           -4853.82        #kJ/mol        #10BLA/BOU1
-     -analytic 2.25335E+0 0E+0 1.40627E+4 0E+0 0E+0
+Ca3Si2O4(OH)6 = +3.000Ca+2     -6.000H+       +2.000H4(SiO4) +2.000H2O      
+      log_k       +49.42            #10BLA/BOU1
+      delta_h     -269.228  #kJ/mol 
+#     Enthalpy of formation: -4853.820 kJ/mol  10BLA/BOU1
+      -analytic 	22.53279E-1    00.00000E+0    14.06276E+3    00.00000E+0    00.00000E+0    
+      -Vm       129.530
+
+Ag(cr)
+Ag = +1.000Ag+      +1.000e-       
+      log_k       -13.51            
+      delta_h     +105.790  #kJ/mol 
+#     Enthalpy of formation: +0.000    kJ/mol  95SIL/BID
+      -analytic 	50.23612E-1    00.00000E+0    -55.25797E+2   00.00000E+0    00.00000E+0    
 
 Ag(OH)(s)
-Ag(OH)     = 1.000Ag+     - 1.000H+     + 1.000H2O
-     log_k     6.300     #76BAE/MES
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 6.3E+0 0E+0 0E+0 0E+0 0E+0
-
-Ag(SeCn)(cr)
-Ag(SeCn)     = 1.000Ag+     + 1.000H+     + 1.000Cn-     + 1.000HSe-     - 1.000H2O     + 0.500O2
-     log_k   -70.020     
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic -7.002E+1 0E+0 0E+0 0E+0 0E+0
-
-Ag(s)
-Ag     = 1.000Ag+     + 0.500H2O     - 1.000H+     - 0.250O2
-     log_k     7.985     
-     delta_h  -34.092    #kJ/mol        
-     # Enthalpy of formation:           0        #kJ/mol        #95SIL/BID
-     -analytic 2.01243E+0 0E+0 1.78072E+3 0E+0 0E+0
+Ag(OH) = +1.000Ag+      -1.000H+       +1.000H2O      
+      log_k       +6.30             #76BAE/MES
+      -analytic 	63.00000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
 
 Ag2(CO3)(s)
-Ag2(CO3)     = 2.000Ag+     + 1.000CO3-2
-     log_k   -11.050     
-     delta_h  42.073     #kJ/mol        
-     # Enthalpy of formation:           -505.723        #kJ/mol        
-     -analytic -3.67914E+0 0E+0 -2.19762E+3 0E+0 0E+0
+Ag2(CO3) = +2.000Ag+      +1.000CO3-2    
+      log_k       -11.05            
+      delta_h     +42.072   #kJ/mol 
+#     Enthalpy of formation: -505.723  kJ/mol  
+      -analytic 	-36.79302E-1   00.00000E+0    -21.97574E+2   00.00000E+0    00.00000E+0    
 
 Ag2(MoO4)(s)
-Ag2(MoO4)     = 2.000Ag+     + 1.000MoO4-2
-     log_k   -11.460     
-     delta_h  55.354     #kJ/mol        
-     # Enthalpy of formation:           -840.774        #kJ/mol        
-     -analytic -1.76241E+0 0E+0 -2.89134E+3 0E+0 0E+0
-
-Ag2(SO4)(s)
-Ag2(SO4)     = 2.000Ag+     + 1.000SO4-2
-     log_k    -5.010     
-     delta_h  18.162     #kJ/mol        
-     # Enthalpy of formation:           -715.922        #kJ/mol        
-     -analytic -1.82816E+0 0E+0 -9.48666E+2 0E+0 0E+0
+Ag2(MoO4) = +2.000Ag+      +1.000MoO4-2   
+      log_k       -11.46            
+      delta_h     +55.324   #kJ/mol 
+#     Enthalpy of formation: -840.744  kJ/mol  
+      -analytic 	-17.67651E-1   00.00000E+0    -28.89774E+2   00.00000E+0    00.00000E+0    
 
 Ag2(SeO3)(s)
-Ag2(SeO3)     = 2.000Ag+     + 1.000SeO3-2
-     log_k   -15.800     #05OLI/NOL
-     delta_h  67.860     #kJ/mol        
-     # Enthalpy of formation:           -363.44        #kJ/mol        #05OLI/NOL
-     -analytic -3.91146E+0 0E+0 -3.54457E+3 0E+0 0E+0
+Ag2(SeO3) = +2.000Ag+      +1.000SeO3-2   
+      log_k       -15.80            #05OLI/NOL
+      delta_h     +67.860   #kJ/mol 
+#     Enthalpy of formation: -363.440  kJ/mol  05OLI/NOL
+      -analytic 	-39.11438E-1   00.00000E+0    -35.44575E+2   00.00000E+0    00.00000E+0    
 
 Ag2(SeO4)(s)
-Ag2(SeO4)     = 2.000Ag+     + 1.000SeO4-2
-     log_k    -7.860     #05OLI/NOL
-     delta_h  30.590     #kJ/mol        
-     # Enthalpy of formation:           -422.51        #kJ/mol        #05OLI/NOL
-     -analytic -2.50087E+0 0E+0 -1.59782E+3 0E+0 0E+0
+Ag2(SeO4) = +2.000Ag+      +1.000SeO4-2   
+      log_k       -7.86             #05OLI/NOL
+      delta_h     +30.590   #kJ/mol 
+#     Enthalpy of formation: -422.510  kJ/mol  05OLI/NOL
+      -analytic 	-25.00862E-1   00.00000E+0    -15.97827E+2   00.00000E+0    00.00000E+0    
+
+Ag2(SO4)(s)
+Ag2(SO4) = +2.000Ag+      +1.000SO4-2    
+      log_k       -5.01             
+      delta_h     +18.163   #kJ/mol 
+#     Enthalpy of formation: -715.922  kJ/mol  
+      -analytic 	-18.27979E-1   00.00000E+0    -94.87196E+1   00.00000E+0    00.00000E+0    
 
 Ag2Se(alfa)
-Ag2Se     = 2.000Ag+     - 1.000H+     + 1.000HSe-
-     log_k   -42.850     
-     delta_h  266.009    #kJ/mol        
-     # Enthalpy of formation:           -40.129        #kJ/mol        
-     -analytic 3.75271E+0 0E+0 -1.38946E+4 0E+0 0E+0
+Ag2Se = +2.000Ag+      -1.000H+       +1.000HSe-     
+      log_k       -42.85            
+      delta_h     +266.009  #kJ/mol 
+#     Enthalpy of formation: -40.129   kJ/mol  
+      -analytic 	37.52776E-1    00.00000E+0    -13.89462E+3   00.00000E+0    00.00000E+0    
 
 Ag3(PO4)(s)
-Ag3(PO4)     = 3.000Ag+     - 2.000H+     + 1.000H2(PO4)-
-     log_k     2.010     #03BÖT in 76SMI/MAR
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 2.01E+0 0E+0 0E+0 0E+0 0E+0
+Ag3(PO4) = +3.000Ag+      -2.000H+       +1.000H2(PO4)- 
+      log_k       +2.01             #03BÖT in 76SMI/MAR
+      -analytic 	20.10000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
 
 AgBr(s)
-AgBr     = 1.000Ag+     + 1.000Br-
-     log_k   -12.290     
-     delta_h  84.725     #kJ/mol        
-     # Enthalpy of formation:           -100.345        #kJ/mol        
-     -analytic 2.55316E+0 0E+0 -4.42549E+3 0E+0 0E+0
+AgBr = +1.000Ag+      +1.000Br-      
+      log_k       -12.29            
+      delta_h     +84.726   #kJ/mol 
+#     Enthalpy of formation: -100.345  kJ/mol  
+      -analytic 	25.53358E-1    00.00000E+0    -44.25547E+2   00.00000E+0    00.00000E+0    
 
 AgCl(cr)
-AgCl     = 1.000Ag+     + 1.000Cl-
-     log_k    -9.750     
-     delta_h  65.720     #kJ/mol        
-     # Enthalpy of formation:           -127.01        #kJ/mol        #92GRE/FUG
-     -analytic 1.76363E+0 0E+0 -3.43279E+3 0E+0 0E+0
+AgCl = +1.000Ag+      +1.000Cl-      
+      log_k       -9.75             
+      delta_h     +65.720   #kJ/mol 
+#     Enthalpy of formation: -127.010  kJ/mol  92GRE/FUG
+      -analytic 	17.63650E-1    00.00000E+0    -34.32795E+2   00.00000E+0    00.00000E+0    
 
 AgI(s)
-AgI     = 1.000Ag+     + 1.000I-
-     log_k   -16.040     
-     delta_h  110.764    #kJ/mol        
-     # Enthalpy of formation:           -61.754        #kJ/mol        
-     -analytic 3.36499E+0 0E+0 -5.7856E+3 0E+0 0E+0
+AgI = +1.000Ag+      +1.000I-       
+      log_k       -16.04            
+      delta_h     +110.764  #kJ/mol 
+#     Enthalpy of formation: -61.754   kJ/mol  
+      -analytic 	33.65020E-1    00.00000E+0    -57.85607E+2   00.00000E+0    00.00000E+0    
+
+Al(cr)
+Al = +1.000Al+3     +3.000e-       
+      log_k       +85.43            
+      delta_h     -538.400  #kJ/mol 
+#     Enthalpy of formation: +0.000    kJ/mol  95POK/HEL
+      -analytic 	-88.93631E-1   00.00000E+0    28.12259E+3    00.00000E+0    00.00000E+0    
 
 Al(PO4)(cr)
-Al(PO4)     = 1.000Al+3     - 2.000H+     + 1.000H2(PO4)-
-     log_k    -2.940     #NAGRA, TR 91-18; F.J. PEARSON, U. BERNER, W. HUMMEL; Nagra thermochemical data base, supplemental data 05/92 (provient de la base 0391 MINEQL- PSY)
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:           -1822.8        #kJ/mol        
-     -analytic -2.94E+0 0E+0 0E+0 0E+0 0E+0
+Al(PO4) = +1.000Al+3     -2.000H+       +1.000H2(PO4)- 
+      log_k       -3.62             
+      delta_h     -18.200   #kJ/mol 
+#     Enthalpy of formation: -1822.800 kJ/mol  03-91 MINTEQL-PSI
+      -analytic 	-68.08503E-1   00.00000E+0    95.06522E+1    00.00000E+0    00.00000E+0    
 
 Al(PO4):2H2O(s)
-Al(PO4):2H2O     = 1.000Al+3     - 2.000H+     + 1.000H2(PO4)-     + 2.000H2O
-     log_k    -2.510     #620BRG91.025   ANDRA 21.10.94
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic -2.51E+0 0E+0 0E+0 0E+0 0E+0
-
-Al(s)
-Al     = 1.000Al+3     + 1.500H2O     - 3.000H+     - 0.750O2
-     log_k   149.915     
-     delta_h -958.045    #kJ/mol        
-     # Enthalpy of formation:           0        #kJ/mol        #95POK/HEL
-     -analytic -1.79269E+1 0E+0 5.00421E+4 0E+0 0E+0
-
-Al2(OH)(PO4)2(s)
-Al2(OH)(PO4)2     = 2.000Al+3     - 4.000H+     + 2.000H2(PO4)-     + 0.500H2O     + 0.250O2
-     log_k   -37.375     #620BRG91.025   ANDRA 21.10.94
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic -3.7375E+1 0E+0 0E+0 0E+0 0E+0
+Al(PO4):2H2O = +1.000Al+3     -2.000H+       +1.000H2(PO4)- +2.000H2O      
+      log_k       -2.51             #620BRG91.025   ANDRA 21.10.94
+      -analytic 	-25.10000E-1   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
 
 Alabandite
-MnS     = 1.000Mn+2     - 1.000H+     + 1.000HS-
-     log_k     0.900     #88CHA/NEW
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 9E-1 0E+0 0E+0 0E+0 0E+0
+MnS = +1.000Mn+2     -1.000H+       +1.000HS-      
+      log_k       +0.90             #88CHA/NEW
+      -analytic 	90.00000E-2    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
 
 Alamosite
-PbSiO3      = 1.000Pb+2     - 2.000H+     + 1.000H4(SiO4)     - 1.000H2O
-     log_k     6.170     
-     delta_h  -29.451    #kJ/mol        
-     # Enthalpy of formation:           -1144.993        #kJ/mol        #98CHA
-     -analytic 1.01041E+0 0E+0 1.53833E+3 0E+0 0E+0
+PbSiO3  = +1.000Pb+2     -2.000H+       +1.000H4(SiO4) -1.000H2O      
+      log_k       +6.17             
+      delta_h     -29.451   #kJ/mol 
+#     Enthalpy of formation: -1144.993 kJ/mol  98CHA
+      -analytic 	10.10406E-1    00.00000E+0    15.38333E+2    00.00000E+0    00.00000E+0    
 
 Albite-high
-NaAlSi3O8     = 1.000Na+     + 1.000Al+3     - 4.000H+     + 3.000H4(SiO4)     - 4.000H2O
-     log_k     4.140     
-     delta_h  -95.623    #kJ/mol        
-     # Enthalpy of formation:           -3923.38        #kJ/mol        #99ARN/STE
-     -analytic -1.26124E+1 0E+0 4.99473E+3 0E+0 0E+0
+NaAlSi3O8 = +1.000Na+      +1.000Al+3     -4.000H+       +3.000H4(SiO4) -4.000H2O      
+      log_k       +4.14             
+      delta_h     -95.622   #kJ/mol 
+#     Enthalpy of formation: -3923.380 kJ/mol  99ARN/STE
+      -analytic 	-12.61226E+0   00.00000E+0    49.94685E+2    00.00000E+0    00.00000E+0    
 
 Albite-low
-NaAlSi3O8     = 1.000Na+     + 1.000Al+3     - 4.000H+     + 3.000H4(SiO4)     - 4.000H2O
-     log_k     2.740     
-     delta_h  -82.813    #kJ/mol        
-     # Enthalpy of formation:           -3936.19        #kJ/mol        #99ARN/STE
-     -analytic -1.17682E+1 0E+0 4.32562E+3 0E+0 0E+0
-
-Am(CO3)(OH)(am)
-Am(CO3)(OH)     = - 1.000H+     + 1.000Am+3     + 1.000CO3-2     + 1.000H2O
-     log_k    -6.200     #03GUI/FAN
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic -6.2E+0 0E+0 0E+0 0E+0 0E+0
-
-Am(CO3)(OH)(cr)
-Am(CO3)(OH)     = - 1.000H+     + 1.000Am+3     + 1.000CO3-2     + 1.000H2O
-     log_k   -11.510     
-     delta_h  -25.260    #kJ/mol        
-     # Enthalpy of formation:           -1552.5        #kJ/mol        #05ROR/FUG
-     -analytic -1.59354E+1 0E+0 1.31942E+3 0E+0 0E+0
-
-Am(CO3)(OH):0.5H2O(cr)
-Am(CO3)(OH):0.5H2O     = - 1.000H+     + 1.000Am+3     + 1.000CO3-2     + 1.500H2O
-     log_k    -8.400     #03GUI/FAN
-     delta_h  -37.775    #kJ/mol        
-     # Enthalpy of formation:           -1682.9        #kJ/mol        #03GUI/FAN
-     -analytic -1.50179E+1 0E+0 1.97312E+3 0E+0 0E+0
-
-Am(CO3)2Na:5H2O(s)
-Am(CO3)2Na:5H2O     = 1.000Na+     + 1.000Am+3     + 2.000CO3-2     + 5.000H2O
-     log_k   -21.000     #03GUI/FAN
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic -2.1E+1 0E+0 0E+0 0E+0 0E+0
-
-Am(OH)3(am)
-Am(OH)3     = - 3.000H+     + 1.000Am+3     + 3.000H2O
-     log_k    16.900     #03GUI/FAN, 83RAI/STR, 83EDE/BUC, 85NIT/EDE
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 1.69E+1 0E+0 0E+0 0E+0 0E+0
-
-Am(OH)3(cr)
-Am(OH)3     = - 3.000H+     + 1.000Am+3     + 3.000H2O
-     log_k    15.600     #03GUI/FAN, 82SIL, 88STA/KIM1
-     delta_h -120.992    #kJ/mol        
-     # Enthalpy of formation:           -1353.2        #kJ/mol        
-     -analytic -5.59686E+0 0E+0 6.31984E+3 0E+0 0E+0
-
-Am(PO4):xH2O(am)
-Am(PO4)     = - 2.000H+     + 1.000Am+3     + 1.000H2(PO4)-
-     log_k    -5.230     #95SIL/BID
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic -5.23E+0 0E+0 0E+0 0E+0 0E+0
+NaAlSi3O8 = +1.000Na+      +1.000Al+3     -4.000H+       +3.000H4(SiO4) -4.000H2O      
+      log_k       +2.74             
+      delta_h     -82.812   #kJ/mol 
+#     Enthalpy of formation: -3936.190 kJ/mol  99ARN/STE
+      -analytic 	-11.76804E+0   00.00000E+0    43.25572E+2    00.00000E+0    00.00000E+0    
+      -Vm       100.070
 
 Am(cr)
-Am     = 1.000Am+3     + 1.500H2O     - 3.000H+     - 0.750O2
-     log_k   169.375     
-     delta_h -1036.345   #kJ/mol        
-     # Enthalpy of formation:           0        #kJ/mol        #95SIL/BID
-     -analytic -1.21845E+1 0E+0 5.4132E+4 0E+0 0E+0
+Am = +1.000Am+3     +3.000e-       
+      log_k       +104.89           
+      delta_h     -616.700  #kJ/mol 
+#     Enthalpy of formation: +0.000    kJ/mol  95SIL/BID
+      -analytic 	-31.51202E-1   00.00000E+0    32.21248E+3    00.00000E+0    00.00000E+0    
 
-Am2(CO3)3(cr)
-Am2(CO3)3     = 2.000Am+3     + 3.000CO3-2
-     log_k   -33.400     #95SIL/BID
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic -3.34E+1 0E+0 0E+0 0E+0 0E+0
+Am(OH)3(am)
+Am(OH)3 = -3.000H+       +1.000Am+3     +3.000H2O      
+      log_k       +16.90            #03GUI/FAN, 83RAI/STR, 83EDE/BUC, 85NIT/EDE
+      -analytic 	16.90000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
+Am(OH)3(cr)
+Am(OH)3 = -3.000H+       +1.000Am+3     +3.000H2O      
+      log_k       +15.60            #03GUI/FAN, 82SIL, 88STA/KIM1
+      delta_h     -120.992  #kJ/mol 
+#     Enthalpy of formation: -1353.198 kJ/mol  
+      -analytic 	-55.96889E-1   00.00000E+0    63.19852E+2    00.00000E+0    00.00000E+0    
+
+Am(PO4):0.5H2O(am)
+Am(PO4):0.5H2O = -2.000H+       +1.000Am+3     +1.000H2(PO4)- +0.500H2O      
+      log_k       -5.23             #95SIL/BID
+      -analytic 	-52.30000E-1   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
+Am2(CO3)3(s)
+Am2(CO3)3 = +2.000Am+3     +3.000CO3-2    
+      log_k       -33.40            #03GUI/FAN
+      -analytic 	-33.40000E+0   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
 
 Am2O3(cr)
-Am2O3     = - 6.000H+     + 2.000Am+3     + 3.000H2O
-     log_k    53.150     
-     delta_h -400.490    #kJ/mol        
-     # Enthalpy of formation:           -1690.4        #kJ/mol        #95SIL/BID
-     -analytic -1.70127E+1 0E+0 2.0919E+4 0E+0 0E+0
+Am2O3 = -6.000H+       +2.000Am+3     +3.000H2O      
+      log_k       +53.12            
+      delta_h     -400.490  #kJ/mol 
+#     Enthalpy of formation: -1690.400 kJ/mol  95SIL/BID
+      -analytic 	-17.04284E+0   00.00000E+0    20.91905E+3    00.00000E+0    00.00000E+0    
 
 AmBr3(cr)
-AmBr3     = 1.000Am+3     + 3.000Br-
-     log_k    23.930     
-     delta_h -176.930    #kJ/mol        
-     # Enthalpy of formation:           -804        #kJ/mol        #03GUI/FAN
-     -analytic -7.06676E+0 0E+0 9.24168E+3 0E+0 0E+0
+AmBr3 = +1.000Am+3     +3.000Br-      
+      log_k       +23.93            
+      delta_h     -176.930  #kJ/mol 
+#     Enthalpy of formation: -804.000  kJ/mol  03GUI/FAN
+      -analytic 	-70.66805E-1   00.00000E+0    92.41698E+2    00.00000E+0    00.00000E+0    
 
 AmCl3(cr)
-AmCl3     = 1.000Am+3     + 3.000Cl-
-     log_k    15.280     
-     delta_h -140.140    #kJ/mol        
-     # Enthalpy of formation:           -977.8        #kJ/mol        #95SIL/BID
-     -analytic -9.27144E+0 0E+0 7.32001E+3 0E+0 0E+0
+AmCl3 = +1.000Am+3     +3.000Cl-      
+      log_k       +15.29            
+      delta_h     -140.140  #kJ/mol 
+#     Enthalpy of formation: -977.800  kJ/mol  95SIL/BID
+      -analytic 	-92.61474E-1   00.00000E+0    73.20022E+2    00.00000E+0    00.00000E+0    
 
 AmCl6Cs2Na(cr)
-AmCl6Cs2Na     = 1.000Na+     + 2.000Cs+     + 1.000Am+3     + 6.000Cl-
-     log_k    12.560     
-     delta_h  -59.720    #kJ/mol        
-     # Enthalpy of formation:           -2315.8        #kJ/mol        #03GUI/FAN
-     -analytic 2.09752E+0 0E+0 3.11939E+3 0E+0 0E+0
+AmCl6Cs2Na = +1.000Na+      +2.000Cs+      +1.000Am+3     +6.000Cl-      
+      log_k       +12.56            
+      delta_h     -59.720   #kJ/mol 
+#     Enthalpy of formation: -2315.800 kJ/mol  03GUI/FAN
+      -analytic 	20.97505E-1    00.00000E+0    31.19393E+2    00.00000E+0    00.00000E+0    
 
-AmF3(cr)
-AmF3     = 1.000Am+3     + 3.000F-
-     log_k   -13.400     
-     delta_h  -28.750    #kJ/mol        
-     # Enthalpy of formation:           -1594        #kJ/mol        #03GUI/FAN
-     -analytic -1.84368E+1 0E+0 1.50171E+3 0E+0 0E+0
+AmCO3OH(cr)
+Am(CO3)(OH) = -1.000H+       +1.000Am+3     +1.000CO3-2    +1.000H2O      
+      log_k       -11.51            
+      delta_h     -25.260   #kJ/mol 
+#     Enthalpy of formation: -1552.500 kJ/mol  05ROR/FUG
+      -analytic 	-15.93536E+0   00.00000E+0    13.19422E+2    00.00000E+0    00.00000E+0    
 
-AmI3(cr)
-AmI3     = 1.000Am+3     + 3.000I-
-     log_k    25.300     
-     delta_h -172.040    #kJ/mol        
-     # Enthalpy of formation:           -615        #kJ/mol        #03GUI/FAN
-     -analytic -4.84007E+0 0E+0 8.98626E+3 0E+0 0E+0
+AmCO3OH(s)
+Am(CO3)(OH) = -1.000H+       +1.000Am+3     +1.000CO3-2    +1.000H2O      
+      log_k       -6.20             #03GUI/FAN
+      -analytic 	-62.00000E-1   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
 
-AmO2(cr)
-AmO2     = - 3.000H+     + 1.000Am+3     + 1.500H2O     + 0.250O2
-     log_k    12.715     
-     delta_h -116.279    #kJ/mol        
-     # Enthalpy of formation:           -932.2        #kJ/mol        #95SIL/BID
-     -analytic -7.65609E+0 0E+0 6.07364E+3 0E+0 0E+0
-
-AmO2OH(am)
-AmO2OH     = - 1.000H+     + 1.000AmO2+     + 1.000H2O
-     log_k     5.300     #03GUI/FAN
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 5.3E+0 0E+0 0E+0 0E+0 0E+0
-
-AmOBr(cr)
-AmOBr     = - 2.000H+     + 1.000Am+3     + 1.000Br-     + 1.000H2O
-     log_k    15.980     
-     delta_h -136.940    #kJ/mol        
-     # Enthalpy of formation:           -887        #kJ/mol        #03GUI/FAN
-     -analytic -8.01082E+0 0E+0 7.15286E+3 0E+0 0E+0
-
-AmOCl(cr)
-AmOCl     = - 2.000H+     + 1.000Am+3     + 1.000Cl-     + 1.000H2O
-     log_k    12.260     
-     delta_h -119.810    #kJ/mol        
-     # Enthalpy of formation:           -949.8        #kJ/mol        #95SIL/BID
-     -analytic -8.72978E+0 0E+0 6.2581E+3 0E+0 0E+0
+AmCO3OH:0.5H2O(s)
+Am(CO3)(OH):0.5H2O = -1.000H+       +1.000Am+3     +1.000CO3-2    +1.500H2O      
+      log_k       -8.40             #03GUI/FAN
+      delta_h     -37.775   #kJ/mol 
+#     Enthalpy of formation: -1682.900 kJ/mol  03GUI/FAN
+      -analytic 	-15.01790E+0   00.00000E+0    19.73126E+2    00.00000E+0    00.00000E+0    
 
 Amesite
-Mg4Al4Si2O10(OH)8     = 4.000Mg+2     + 4.000Al+3     - 20.000H+     + 2.000H4(SiO4)     + 10.000H2O
-     log_k    69.420     
-     delta_h -766.388    #kJ/mol        
-     # Enthalpy of formation:           -9035.9        #kJ/mol        #05VID/PAR
-     -analytic -6.48452E+1 0E+0 4.00312E+4 0E+0 0E+0
+Mg4Al4Si2O10(OH)8 = +4.000Mg+2     +4.000Al+3     -20.000H+      +2.000H4(SiO4) +10.000H2O     
+      log_k       +69.39            
+      delta_h     -766.388  #kJ/mol 
+#     Enthalpy of formation: -9035.900 kJ/mol  05VID/PAR
+      -analytic 	-64.87541E+0   00.00000E+0    40.03123E+3    00.00000E+0    00.00000E+0    
+      -Vm       205.200
 
 Amesite-Fe
-Fe4Al4Si2O10(OH)8     = 4.000Fe+2     + 4.000Al+3     - 20.000H+     + 2.000H4(SiO4)     + 10.000H2O
-     log_k    57.040     
-     delta_h -686.828    #kJ/mol        
-     # Enthalpy of formation:           -7607.46        #kJ/mol        #05VID/PAR
-     -analytic -6.32869E+1 0E+0 3.58755E+4 0E+0 0E+0
+Fe4Al4Si2O10(OH)8 = +4.000Fe+2     +4.000Al+3     -20.000H+      +2.000H4(SiO4) +10.000H2O     
+      log_k       +57.10            
+      delta_h     -688.008  #kJ/mol 
+#     Enthalpy of formation: -7607.460 kJ/mol  05VID/PAR
+      -analytic 	-63.43383E+0   00.00000E+0    35.93716E+3    00.00000E+0    00.00000E+0    
+      -Vm       209.000
+
+AmF3(cr)
+AmF3 = +1.000Am+3     +3.000F-       
+      log_k       -13.40            
+      delta_h     -28.750   #kJ/mol 
+#     Enthalpy of formation: -1594.000 kJ/mol  03GUI/FAN
+      -analytic 	-18.43678E+0   00.00000E+0    15.01717E+2    00.00000E+0    00.00000E+0    
+
+AmI3(cr)
+AmI3 = +1.000Am+3     +3.000I-       
+      log_k       +25.30            
+      delta_h     -172.040  #kJ/mol 
+#     Enthalpy of formation: -615.000  kJ/mol  03GUI/FAN
+      -analytic 	-48.40114E-1   00.00000E+0    89.86275E+2    00.00000E+0    00.00000E+0    
+
+AmO2(cr)
+AmO2 = -4.000H+       +1.000Am+3     -1.000e-       +2.000H2O      
+      log_k       +34.33            
+      delta_h     -256.160  #kJ/mol 
+#     Enthalpy of formation: -932.200  kJ/mol  95SIL/BID
+      -analytic 	-10.54731E+0   00.00000E+0    13.38017E+3    00.00000E+0    00.00000E+0    
+
+AmO2OH(am)
+AmO2OH = -1.000H+       +1.000AmO2+    +1.000H2O      
+      log_k       +5.30             #03GUI/FAN
+      -analytic 	53.00000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
+AmOBr(cr)
+AmOBr = -2.000H+       +1.000Am+3     +1.000Br-      +1.000H2O      
+      log_k       +15.98            
+      delta_h     -136.940  #kJ/mol 
+#     Enthalpy of formation: -887.000  kJ/mol  03GUI/FAN
+      -analytic 	-80.10858E-1   00.00000E+0    71.52874E+2    00.00000E+0    00.00000E+0    
+
+AmOCl(cr)
+AmOCl = -2.000H+       +1.000Am+3     +1.000Cl-      +1.000H2O      
+      log_k       +12.26            
+      delta_h     -119.810  #kJ/mol 
+#     Enthalpy of formation: -949.800  kJ/mol  95SIL/BID
+      -analytic 	-87.29811E-1   00.00000E+0    62.58112E+2    00.00000E+0    00.00000E+0    
 
 Analcime
-Na0.99Al0.99Si2.01O6:H2O     = 0.990Na+     + 0.990Al+3     - 3.960H+     + 2.010H4(SiO4)     - 1.040H2O
-     log_k     6.650     
-     delta_h -102.689    #kJ/mol        
-     # Enthalpy of formation:           -3308        #kJ/mol        #04NEU/HOV
-     -analytic -1.13403E+1 0E+0 5.36381E+3 0E+0 0E+0
+Na0.99Al0.99Si2.01O6:H2O = +0.990Na+      +0.990Al+3     -3.960H+       +2.010H4(SiO4) -1.040H2O      
+      log_k       +6.64             
+      delta_h     -102.689  #kJ/mol 
+#     Enthalpy of formation: -3308.000 kJ/mol  04NEU/HOV
+      -analytic 	-11.35034E+0   00.00000E+0    53.63820E+2    00.00000E+0    00.00000E+0    
+      -Vm       97.090
 
-Anapaite
-Ca2Fe(PO4)2:4H2O     = 2.000Ca+2     + 1.000Fe+2     - 4.000H+     + 2.000H2(PO4)-     + 4.000H2O
-     log_k     5.020     #96FAL/REA
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 5.02E+0 0E+0 0E+0 0E+0 0E+0
+Andersonite
+Na2CaUO2(CO3)3:6H2O = +1.000Ca+2     +2.000Na+      +1.000UO2+2    +3.000CO3-2    +6.000H2O      
+      log_k       -31.80            #19LEE/AMA
+      -analytic 	-31.80000E+0   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
 
 Anglesite
-Pb(SO4)     = 1.000Pb+2     + 1.000SO4-2
-     log_k    -7.850     
-     delta_h  11.550     #kJ/mol        
-     # Enthalpy of formation:           -919.97        #kJ/mol        #89COX/WAG
-     -analytic -5.82653E+0 0E+0 -6.03298E+2 0E+0 0E+0
+Pb(SO4) = +1.000Pb+2     +1.000SO4-2    
+      log_k       -7.85             
+      delta_h     +11.550   #kJ/mol 
+#     Enthalpy of formation: -919.970  kJ/mol  89COX/WAG
+      -analytic 	-58.26527E-1   00.00000E+0    -60.32985E+1   00.00000E+0    00.00000E+0    
 
 Anhydrite
-Ca(SO4)      = 1.000Ca+2     + 1.000SO4-2
-     log_k    -4.440     
-     delta_h  -17.940    #kJ/mol        
-     # Enthalpy of formation:           -1434.4        #kJ/mol        #95ROB/HEM
-     -analytic -7.58295E+0 0E+0 9.3707E+2 0E+0 0E+0
+Ca(SO4)  = +1.000Ca+2     +1.000SO4-2    
+      log_k       -4.44             
+      delta_h     -17.940   #kJ/mol 
+#     Enthalpy of formation: -1434.400 kJ/mol  95ROB/HEM
+      -analytic 	-75.82953E-1   00.00000E+0    93.70715E+1    00.00000E+0    00.00000E+0    
+      -Vm       46.010
 
 Annite
-KFe3Si3AlO10(OH)2     = 1.000K+     + 3.000Fe+2     + 1.000Al+3     - 10.000H+     + 3.000H4(SiO4)
-     log_k    32.770     
-     delta_h -313.152    #kJ/mol        
-     # Enthalpy of formation:           -5130.97        #kJ/mol        #95DAC/BEN
-     -analytic -2.20918E+1 0E+0 1.6357E+4 0E+0 0E+0
+KFe3Si3AlO10(OH)2 = +1.000K+       +3.000Fe+2     +1.000Al+3     -10.000H+      +3.000H4(SiO4) 
+      log_k       +32.82            
+      delta_h     -314.037  #kJ/mol 
+#     Enthalpy of formation: -5130.970 kJ/mol  95DAC/BEN
+      -analytic 	-22.19692E+0   00.00000E+0    16.40329E+3    00.00000E+0    00.00000E+0    
+      -Vm       154.300
 
 Anorthite
-CaAl2Si2O8     = 1.000Ca+2     + 2.000Al+3     - 8.000H+     + 2.000H4(SiO4)
-     log_k    25.310     
-     delta_h -314.358    #kJ/mol        
-     # Enthalpy of formation:           -4227.83        #kJ/mol        #99ARN/STE
-     -analytic -2.97631E+1 0E+0 1.642E+4 0E+0 0E+0
+CaAl2Si2O8 = +1.000Ca+2     +2.000Al+3     -8.000H+       +2.000H4(SiO4) 
+      log_k       +25.31            
+      delta_h     -314.358  #kJ/mol 
+#     Enthalpy of formation: -4227.830 kJ/mol  99ARN/STE
+      -analytic 	-29.76316E+0   00.00000E+0    16.42006E+3    00.00000E+0    00.00000E+0    
 
 Antarcticite
-CaCl2:6H2O     = 1.000Ca+2     + 2.000Cl-     + 6.000H2O
-     log_k     3.940     
-     delta_h  13.990     #kJ/mol        
-     # Enthalpy of formation:           -2606.13        #kJ/mol        #87GAR/PAR
-     -analytic 6.39094E+0 0E+0 -7.30748E+2 0E+0 0E+0
+CaCl2:6H2O = +1.000Ca+2     +2.000Cl-      +6.000H2O      
+      log_k       +3.94             
+      delta_h     +13.990   #kJ/mol 
+#     Enthalpy of formation: -2606.130 kJ/mol  87GAR/PAR
+      -analytic 	63.90943E-1    00.00000E+0    -73.07486E+1   00.00000E+0    00.00000E+0    
 
 Antigorite
-Mg48Si34O85(OH)62     = 48.000Mg+2     - 96.000H+     + 34.000H4(SiO4)     + 11.000H2O
-     log_k   500.160     
-     delta_h -3822.746   #kJ/mol        
-     # Enthalpy of formation:           -71417.98        #kJ/mol        #98HOL/POW
-     -analytic -1.69555E+2 0E+0 1.99676E+5 0E+0 0E+0
+Mg48Si34O85(OH)62 = +48.000Mg+2    -96.000H+      +34.000H4(SiO4) +11.000H2O     
+      log_k       +499.89           
+      delta_h     -3822.746 #kJ/mol 
+#     Enthalpy of formation: -71417.980kJ/mol  98HOL/POW
+      -analytic 	-16.98264E+1   00.00000E+0    19.96759E+4    00.00000E+0    00.00000E+0    
+      -Vm       1754.800
+
+Antlerite
+Cu3SO4(OH)4 = +3.000Cu+2     -4.000H+       +1.000SO4-2    +4.000H2O      
+      log_k       +8.91             
+      delta_h     -117.063  #kJ/mol 
+#     Enthalpy of formation: -1740.896 kJ/mol  
+      -analytic 	-11.59856E+0   00.00000E+0    61.14626E+2    00.00000E+0    00.00000E+0    
 
 Aragonite
-CaCO3      = 1.000Ca+2     + 1.000CO3-2
-     log_k    -8.310     
-     delta_h  -10.454    #kJ/mol        
-     # Enthalpy of formation:           -1207.776        #kJ/mol        #87GAR/PAR
-     -analytic -1.01415E+1 0E+0 5.4605E+2 0E+0 0E+0
+CaCO3  = +1.000Ca+2     +1.000CO3-2    
+      log_k       -8.31             
+      delta_h     -10.454   #kJ/mol 
+#     Enthalpy of formation: -1207.776 kJ/mol  87GAR/PAR
+      -analytic 	-10.14146E+0   00.00000E+0    54.60504E+1    00.00000E+0    00.00000E+0    
+      -Vm       34.150
 
 Arcanite
-K2SO4      = 2.000K+     + 1.000SO4-2
-     log_k    -1.850     
-     delta_h  24.080     #kJ/mol        
-     # Enthalpy of formation:           -1437.7        #kJ/mol        #95ROB/HEM
-     -analytic 2.36863E+0 0E+0 -1.25778E+3 0E+0 0E+0
+K2SO4  = +2.000K+       +1.000SO4-2    
+      log_k       -1.85             
+      delta_h     +24.080   #kJ/mol 
+#     Enthalpy of formation: -1437.700 kJ/mol  95ROB/HEM
+      -analytic 	23.68635E-1    00.00000E+0    -12.57786E+2   00.00000E+0    00.00000E+0    
+      -Vm       65.500
 
 Artinite
-Mg2(CO3)(OH)2:3H2O     = 2.000Mg+2     - 2.000H+     + 1.000CO3-2     + 5.000H2O
-     log_k     9.810     
-     delta_h -117.780    #kJ/mol        
-     # Enthalpy of formation:           -2920.6        #kJ/mol        #73HEM/ROB
-     -analytic -1.08241E+1 0E+0 6.15207E+3 0E+0 0E+0
+Mg2(CO3)(OH)2:3H2O = +2.000Mg+2     -2.000H+       +1.000CO3-2    +5.000H2O      
+      log_k       +9.81             
+      delta_h     -117.780  #kJ/mol 
+#     Enthalpy of formation: -2920.600 kJ/mol  73HEM/ROB
+      -analytic 	-10.82417E+0   00.00000E+0    61.52078E+2    00.00000E+0    00.00000E+0    
 
-As(s)
-As     = 3.000H+     + 1.000AsO4-3     - 1.500H2O     - 1.250O2
-     log_k    54.885     
-     delta_h -444.228    #kJ/mol        
-     # Enthalpy of formation:           0        #kJ/mol        #09RAN/FUG
-     -analytic -2.29402E+1 0E+0 2.32036E+4 0E+0 0E+0
+As(cr)
+As = +8.000H+       +5.000e-       +1.000AsO4-3   -4.000H2O      
+      log_k       -52.59            
+      delta_h     +255.180  #kJ/mol 
+#     Enthalpy of formation: +0.000    kJ/mol  09RAN/FUG
+      -analytic 	-78.84383E-1   00.00000E+0    -13.32898E+3   00.00000E+0    00.00000E+0    
 
 As2O5(s)
-As2O5     = 6.000H+     + 2.000AsO4-3     - 3.000H2O
-     log_k   -35.340     
-     delta_h  10.640     #kJ/mol        
-     # Enthalpy of formation:           -929.43        #kJ/mol        #65BEE/MOR
-     -analytic -3.3476E+1 0E+0 -5.55765E+2 0E+0 0E+0
+As2O5 = +6.000H+       +2.000AsO4-3   -3.000H2O      
+      log_k       -35.34            
+      delta_h     +10.640   #kJ/mol 
+#     Enthalpy of formation: -929.430  kJ/mol  65BEE/MOR
+      -analytic 	-33.47595E+0   00.00000E+0    -55.57659E+1   00.00000E+0    00.00000E+0    
 
-B(OH)3(cr)
-B(OH)3     = 1.000H+     + 1.000B(OH)4-     - 1.000H2O
-     log_k    -9.310     
-     delta_h  35.514     #kJ/mol        
-     # Enthalpy of formation:           -1094.8        #kJ/mol        #01LEM/FUG
-     -analytic -3.08822E+0 0E+0 -1.85502E+3 0E+0 0E+0
+Azurite
+Cu3(CO3)2(OH)2 = +3.000Cu+2     -2.000H+       +2.000CO3-2    +2.000H2O      
+      log_k       -16.91            #91BAL/NOR in 07POW/BRO
+      delta_h     -55.087   #kJ/mol 
+#     Enthalpy of formation: -1672.333 kJ/mol  
+      -analytic 	-26.56083E+0   00.00000E+0    28.77394E+2    00.00000E+0    00.00000E+0    
 
 B(cr)
-B     = 1.000H+     + 1.000B(OH)4-     - 2.500H2O     - 0.750O2
-     log_k   100.415     
-     delta_h -621.441    #kJ/mol        
-     # Enthalpy of formation:           0        #kJ/mol        #92GRE/FUG
-     -analytic -8.45654E+0 0E+0 3.24601E+4 0E+0 0E+0
+B = +4.000H+       +3.000e-       +1.000B(OH)4-  -4.000H2O      
+      log_k       +35.93            
+      delta_h     -201.796  #kJ/mol 
+#     Enthalpy of formation: +0.000    kJ/mol  92GRE/FUG
+      -analytic 	57.68584E-2    00.00000E+0    10.54054E+3    00.00000E+0    00.00000E+0    
+
+B(OH)3(cr)
+B(OH)3 = +1.000H+       +1.000B(OH)4-  -1.000H2O      
+      log_k       -9.31             
+      delta_h     +35.514   #kJ/mol 
+#     Enthalpy of formation: -1094.800 kJ/mol  01LEM/FUG
+      -analytic 	-30.88214E-1   00.00000E+0    -18.55025E+2   00.00000E+0    00.00000E+0    
 
 B2O3(am)
-B2O3     = 2.000H+     + 2.000B(OH)4-     - 5.000H2O
-     log_k   -10.630     
-     delta_h  -6.711     #kJ/mol        
-     # Enthalpy of formation:           -1254.371        #kJ/mol        
-     -analytic -1.18057E+1 0E+0 3.50539E+2 0E+0 0E+0
+B2O3 = +2.000H+       +2.000B(OH)4-  -5.000H2O      
+      log_k       -10.63            
+      delta_h     -6.712    #kJ/mol 
+#     Enthalpy of formation: -1254.371 kJ/mol  
+      -analytic 	-11.80589E+0   00.00000E+0    35.05922E+1    00.00000E+0    00.00000E+0    
 
 B2O3(cr)
-B2O3     = 2.000H+     + 2.000B(OH)4-     - 5.000H2O
-     log_k   -12.740     
-     delta_h  12.418     #kJ/mol        
-     # Enthalpy of formation:           -1273.5        #kJ/mol        #01LEM/FUG
-     -analytic -1.05645E+1 0E+0 -6.48636E+2 0E+0 0E+0
-
-Ba(OH)2:8H2O(cr)
-Ba(OH)2:8H2O     = 1.000Ba+2     - 2.000H+     + 10.000H2O
-     log_k    23.870     
-     delta_h  -52.509    #kJ/mol        
-     # Enthalpy of formation:           -3340.591        #kJ/mol        
-     -analytic 1.46708E+1 0E+0 2.74273E+3 0E+0 0E+0
-
-Ba(SeO3)(s)
-Ba(SeO3)     = 1.000Ba+2     + 1.000SeO3-2
-     log_k    -6.500     #05OLI/NOL
-     delta_h  -5.260     #kJ/mol        
-     # Enthalpy of formation:           -1036.7        #kJ/mol        #05OLI/NOL
-     -analytic -7.42151E+0 0E+0 2.74749E+2 0E+0 0E+0
-
-Ba(SeO4)(cr)
-Ba(SeO4)     = 1.000Ba+2     + 1.000SeO4-2
-     log_k    -7.560     #05OLI/NOL
-     delta_h   5.700     #kJ/mol        
-     # Enthalpy of formation:           -1144        #kJ/mol        #05OLI/NOL
-     -analytic -6.5614E+0 0E+0 -2.97731E+2 0E+0 0E+0
+B2O3 = +2.000H+       +2.000B(OH)4-  -5.000H2O      
+      log_k       -12.74            
+      delta_h     +12.418   #kJ/mol 
+#     Enthalpy of formation: -1273.500 kJ/mol  01LEM/FUG
+      -analytic 	-10.56446E+0   00.00000E+0    -64.86373E+1   00.00000E+0    00.00000E+0    
 
 Ba(cr)
-Ba     = 1.000Ba+2     + 1.000H2O     - 2.000H+     - 0.500O2
-     log_k   140.690     
-     delta_h -814.563    #kJ/mol        
-     # Enthalpy of formation:           0        #kJ/mol        #92GRE/FUG
-     -analytic -2.0151E+0 0E+0 4.25475E+4 0E+0 0E+0
+Ba = +1.000Ba+2     +2.000e-       
+      log_k       +97.70            
+      delta_h     -534.800  #kJ/mol 
+#     Enthalpy of formation: +0.000    kJ/mol  92GRE/FUG
+      -analytic 	40.07062E-1    00.00000E+0    27.93455E+3    00.00000E+0    00.00000E+0    
+
+Ba(OH)2:8H2O(cr)
+Ba(OH)2:8H2O = +1.000Ba+2     -2.000H+       +10.000H2O     
+      log_k       +23.87            
+      delta_h     -52.506   #kJ/mol 
+#     Enthalpy of formation: -3340.591 kJ/mol  
+      -analytic 	14.67134E+0    00.00000E+0    27.42579E+2    00.00000E+0    00.00000E+0    
+
+Ba(SeO3)(s)
+Ba(SeO3) = +1.000Ba+2     +1.000SeO3-2   
+      log_k       -6.50             #05OLI/NOL
+      delta_h     -5.260    #kJ/mol 
+#     Enthalpy of formation: -1036.700 kJ/mol  05OLI/NOL
+      -analytic 	-74.21512E-1   00.00000E+0    27.47489E+1    00.00000E+0    00.00000E+0    
+
+Ba(SeO4)(cr)
+Ba(SeO4) = +1.000Ba+2     +1.000SeO4-2   
+      log_k       -7.56             #05OLI/NOL
+      delta_h     +5.700    #kJ/mol 
+#     Enthalpy of formation: -1144.000 kJ/mol  05OLI/NOL
+      -analytic 	-65.61403E-1   00.00000E+0    -29.77317E+1   00.00000E+0    00.00000E+0    
 
 BaCl2(cr)
-BaCl2     = 1.000Ba+2     + 2.000Cl-
-     log_k     2.300     
-     delta_h  -13.760    #kJ/mol        
-     # Enthalpy of formation:           -855.2        #kJ/mol        #95SIL/BID
-     -analytic -1.10645E-1 0E+0 7.18734E+2 0E+0 0E+0
+BaCl2 = +1.000Ba+2     +2.000Cl-      
+      log_k       +2.30             
+      delta_h     -13.760   #kJ/mol 
+#     Enthalpy of formation: -855.200  kJ/mol  95SIL/BID
+      -analytic 	-11.06485E-2   00.00000E+0    71.87349E+1    00.00000E+0    00.00000E+0    
 
 BaCl2:2H2O(s)
-BaCl2:2H2O     = 1.000Ba+2     + 2.000Cl-     + 2.000H2O
-     log_k    -0.340     
-     delta_h  19.418     #kJ/mol        
-     # Enthalpy of formation:           -1460.038        #kJ/mol        
-     -analytic 3.06188E+0 0E+0 -1.01427E+3 0E+0 0E+0
+BaCl2:2H2O = +1.000Ba+2     +2.000Cl-      +2.000H2O      
+      log_k       -0.34             
+      delta_h     +19.420   #kJ/mol 
+#     Enthalpy of formation: -1460.038 kJ/mol  
+      -analytic 	30.62238E-1    00.00000E+0    -10.14377E+2   00.00000E+0    00.00000E+0    
 
 BaCl2:H2O(s)
-BaCl2:H2O     = 1.000Ba+2     + 2.000Cl-     + 1.000H2O
-     log_k     0.280     
-     delta_h   5.746     #kJ/mol        
-     # Enthalpy of formation:           -1160.536        #kJ/mol        
-     -analytic 1.28665E+0 0E+0 -3.00134E+2 0E+0 0E+0
+BaCl2:H2O = +1.000Ba+2     +2.000Cl-      +1.000H2O      
+      log_k       +0.28             
+      delta_h     +5.747    #kJ/mol 
+#     Enthalpy of formation: -1160.536 kJ/mol  
+      -analytic 	12.86831E-1    00.00000E+0    -30.01867E+1   00.00000E+0    00.00000E+0    
 
 BaF2(cr)
-BaF2     = 1.000Ba+2     + 2.000F-
-     log_k    -6.320     
-     delta_h   1.631     #kJ/mol        
-     # Enthalpy of formation:           -1207.131        #kJ/mol        
-     -analytic -6.03426E+0 0E+0 -8.51929E+1 0E+0 0E+0
+BaF2 = +1.000Ba+2     +2.000F-       
+      log_k       -6.32             
+      delta_h     +1.644    #kJ/mol 
+#     Enthalpy of formation: -1207.143 kJ/mol  
+      -analytic 	-60.31984E-1   00.00000E+0    -85.87210E+0   00.00000E+0    00.00000E+0    
 
 BaHPO4(s)
-BaHPO4     = 1.000Ba+2     - 1.000H+     + 1.000H2(PO4)-
-     log_k    -0.190     #66SPI/MIK in 76SMI/MAR
-     delta_h  -22.800    #kJ/mol        
-     # Enthalpy of formation:           -1814.6        #kJ/mol        #82WAG/EVA
-     -analytic -4.18438E+0 0E+0 1.19093E+3 0E+0 0E+0
+BaHPO4 = +1.000Ba+2     -1.000H+       +1.000H2(PO4)- 
+      log_k       -0.19             #66SPI/MIK in 76SMI/MAR
+      delta_h     -22.800   #kJ/mol 
+#     Enthalpy of formation: -1814.600 kJ/mol  82WAG/EVA
+      -analytic 	-41.84389E-1   00.00000E+0    11.90927E+2    00.00000E+0    00.00000E+0    
 
 BaMoO4(s)
-BaMoO4     = 1.000Ba+2     + 1.000MoO4-2
-     log_k    -7.830     
-     delta_h  13.822     #kJ/mol        
-     # Enthalpy of formation:           -1545.622        #kJ/mol        
-     -analytic -5.40849E+0 0E+0 -7.21972E+2 0E+0 0E+0
+BaMoO4 = +1.000Ba+2     +1.000MoO4-2   
+      log_k       -7.83             
+      delta_h     +13.779   #kJ/mol 
+#     Enthalpy of formation: -1545.578 kJ/mol  
+      -analytic 	-54.16023E-1   00.00000E+0    -71.97273E+1   00.00000E+0    00.00000E+0    
 
 BaO(cr)
-BaO     = 1.000Ba+2     - 2.000H+     + 1.000H2O
-     log_k    48.070     
-     delta_h -272.530    #kJ/mol        
-     # Enthalpy of formation:           -548.1        #kJ/mol        #95SIL/BID
-     -analytic 3.24864E-1 0E+0 1.42352E+4 0E+0 0E+0
-
-BaS(s)
-BaS     = 1.000Ba+2     - 1.000H+     + 1.000HS-
-     log_k    15.660     
-     delta_h  -90.248    #kJ/mol        
-     # Enthalpy of formation:           -460.852        #kJ/mol        
-     -analytic -1.50748E-1 0E+0 4.71397E+3 0E+0 0E+0
+BaO = +1.000Ba+2     -2.000H+       +1.000H2O      
+      log_k       +48.07            
+      delta_h     -272.530  #kJ/mol 
+#     Enthalpy of formation: -548.100  kJ/mol  95SIL/BID
+      -analytic 	32.47935E-2    00.00000E+0    14.23523E+3    00.00000E+0    00.00000E+0    
 
 Barite
-Ba(SO4)     = 1.000Ba+2     + 1.000SO4-2
-     log_k    -9.970     #85LAN/MEL in 90NOR/PLU
-     delta_h  26.460     #kJ/mol        #85LAN/MEL in 90NOR/PLU
-     # Enthalpy of formation:           -1470.6        #kJ/mol        
-     -analytic -5.33441E+0 0E+0 -1.3821E+3 0E+0 0E+0
+Ba(SO4) = +1.000Ba+2     +1.000SO4-2    
+      log_k       -9.97             #85LAN/MEL in 90NOR/PLU; Uncertainty to include available data.
+      delta_h     +26.460   #kJ/mol 85LAN/MEL in 90NOR/PLU
+#     Enthalpy of formation: -1470.600 kJ/mol  
+      -analytic 	-53.34407E-1   00.00000E+0    -13.82102E+2   00.00000E+0    00.00000E+0    
+      -Vm       52.100
+
+BaS(s)
+BaS = +1.000Ba+2     -1.000H+       +1.000HS-      
+      log_k       +15.66            
+      delta_h     -90.248   #kJ/mol 
+#     Enthalpy of formation: -460.852  kJ/mol  
+      -analytic 	-15.07709E-2   00.00000E+0    47.13981E+2    00.00000E+0    00.00000E+0    
 
 Bassanite
-CaSO4:0.5H2O     = 1.000Ca+2     + 1.000SO4-2     + 0.500H2O
-     log_k    -3.920     #06BLA/PIA
-     delta_h  -17.358    #kJ/mol        
-     # Enthalpy of formation:           -1577.897        #kJ/mol        
-     -analytic -6.96099E+0 0E+0 9.0667E+2 0E+0 0E+0
+CaSO4:0.5H2O = +1.000Ca+2     +1.000SO4-2    +0.500H2O      
+      log_k       -3.92             #06BLA/PIA
+      delta_h     -17.358   #kJ/mol 
+#     Enthalpy of formation: -1577.897 kJ/mol  
+      -analytic 	-69.60991E-1   00.00000E+0    90.66715E+1    00.00000E+0    00.00000E+0    
 
 Bassetite
-Fe(UO2)2(PO4)2     = 1.000Fe+2     + 2.000UO2+2     - 4.000H+     + 2.000H2(PO4)-
-     log_k    -1.070     #65MUT/HIR
-     delta_h  -36.464    #kJ/mol        
-     # Enthalpy of formation:           -8996.928        #kJ/mol        
-     -analytic -7.45821E+0 0E+0 1.90464E+3 0E+0 0E+0
+Fe(UO2)2(PO4)2 = +1.000Fe+2     +2.000UO2+2    -4.000H+       +2.000H2(PO4)- 
+      log_k       -1.07             #65MUT/HIR
+      delta_h     -36.645   #kJ/mol 
+#     Enthalpy of formation: -4696.849 kJ/mol  
+      -analytic 	-74.89928E-1   00.00000E+0    19.14102E+2    00.00000E+0    00.00000E+0    
+
+Be(cr)
+Be = +2.000e-       +1.000Be+2     
+      log_k       +66.62            
+      delta_h     -382.800  #kJ/mol 
+#     Enthalpy of formation: +0.000    kJ/mol  89COX/WAG
+      -analytic 	-44.36812E-2   00.00000E+0    19.99504E+3    00.00000E+0    00.00000E+0    
+
+Be(OH)2(alpha,cr)
+Be(OH)2 = -2.000H+       +2.000H2O      +1.000Be+2     
+      log_k       +6.90             #20ÇEV/GAO
+      delta_h     -51.812   #kJ/mol 
+#     Enthalpy of formation: -902.647  kJ/mol  
+      -analytic 	-21.77073E-1   00.00000E+0    27.06329E+2    00.00000E+0    00.00000E+0    
+
+Be(OH)2(beta,cr)
+Be(OH)2 = -2.000H+       +2.000H2O      +1.000Be+2     
+      log_k       +5.90             #87BRU/GRE
+      delta_h     -45.603   #kJ/mol 
+#     Enthalpy of formation: -908.856  kJ/mol  
+      -analytic 	-20.89303E-1   00.00000E+0    23.82011E+2    00.00000E+0    00.00000E+0    
+
+BeCl2(alpha,cr)
+BeCl2 = +2.000Cl-      +1.000Be+2     
+      log_k       +34.42            
+      delta_h     -226.030  #kJ/mol 
+#     Enthalpy of formation: -490.930  kJ/mol  98CHA
+      -analytic 	-51.78756E-1   00.00000E+0    11.80637E+3    00.00000E+0    00.00000E+0    
+
+BeCl2(beta,cr)
+BeCl2 = +2.000Cl-      +1.000Be+2     
+      log_k       +33.85            
+      delta_h     -220.738  #kJ/mol 
+#     Enthalpy of formation: -496.222  kJ/mol  98CHA
+      -analytic 	-48.21638E-1   00.00000E+0    11.52995E+3    00.00000E+0    00.00000E+0    
 
 Becquerelite(nat)
-Ca(UO2)6O4(OH)6:8H2O     = 1.000Ca+2     + 6.000UO2+2     - 14.000H+     + 18.000H2O
-     log_k    29.000     #97CAS/BRU
-     delta_h -378.310    #kJ/mol        
-     # Enthalpy of formation:           -11423.63        #kJ/mol        #99CHE/EWI
-     -analytic -3.7277E+1 0E+0 1.97605E+4 0E+0 0E+0
+Ca(UO2)6O4(OH)6:8H2O = +1.000Ca+2     +6.000UO2+2    -14.000H+      +18.000H2O     
+      log_k       +29.00            #97CAS/BRU
+      delta_h     -378.310  #kJ/mol 
+#     Enthalpy of formation: -11423.630kJ/mol  99CHE/EWI
+      -analytic 	-37.27707E+0   00.00000E+0    19.76051E+3    00.00000E+0    00.00000E+0    
 
 Becquerelite(syn)
-Ca(UO2)6O4(OH)6:8H2O     = 1.000Ca+2     + 6.000UO2+2     - 14.000H+     + 18.000H2O
-     log_k    40.500     #03GUI/FAN
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 4.05E+1 0E+0 0E+0 0E+0 0E+0
+Ca(UO2)6O4(OH)6:8H2O = +1.000Ca+2     +6.000UO2+2    -14.000H+      +18.000H2O     
+      log_k       +40.50            #03GUI/FAN
+      -analytic 	40.50000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
 
-Beidellite-Ca
-Ca0.17Al2.34Si3.66O10(OH)2     = 0.170Ca+2     + 2.340Al+3     - 7.360H+     + 3.660H4(SiO4)     - 2.640H2O
-     log_k     5.770     
-     delta_h -207.635    #kJ/mol        
-     # Enthalpy of formation:           -5737.91        #kJ/mol        #15BLA/VIE
-     -analytic -3.0606E+1 0E+0 1.08455E+4 0E+0 0E+0
-
-Beidellite-K
-K0.34Al2.34Si3.66O10(OH)2     = 0.340K+     + 2.340Al+3     - 7.360H+     + 3.660H4(SiO4)     - 2.640H2O
-     log_k     4.600     
-     delta_h -189.102    #kJ/mol        
-     # Enthalpy of formation:           -5749.86        #kJ/mol        #15BLA/VIE
-     -analytic -2.85292E+1 0E+0 9.87747E+3 0E+0 0E+0
-
-Beidellite-Mg
-Mg0.17Al2.34Si3.66O10(OH)2     = 0.170Mg+2     + 2.340Al+3     - 7.360H+     + 3.660H4(SiO4)     - 2.640H2O
-     log_k     5.230     
-     delta_h -208.815    #kJ/mol        
-     # Enthalpy of formation:           -5723.81        #kJ/mol        #15BLA/VIE
-     -analytic -3.13528E+1 0E+0 1.09072E+4 0E+0 0E+0
-
-Beidellite-Na
-Na0.34Al2.34Si3.66O10(OH)2     = 0.340Na+     + 2.340Al+3     - 7.360H+     + 3.660H4(SiO4)     - 2.640H2O
-     log_k     5.100     
-     delta_h -197.720    #kJ/mol        
-     # Enthalpy of formation:           -5737.23        #kJ/mol        #15BLA/VIE
-     -analytic -2.9539E+1 0E+0 1.03276E+4 0E+0 0E+0
+BeF2(alfa,cr)
+BeF2 = +2.000F-       +1.000Be+2     
+      log_k       -6.32             
+      delta_h     -26.746   #kJ/mol 
+#     Enthalpy of formation: -1026.754 kJ/mol  98CHA
+      -analytic 	-11.00570E+0   00.00000E+0    13.97041E+2    00.00000E+0    00.00000E+0    
 
 Beidellite_SBld-1
-Ca0.185K0.104(Si3.574Al0.426)(Al1.812Mg0.090Fe0.112)O10(OH)2     = 0.185Ca+2     + 0.090Mg+2     + 0.104K+     + 0.112Fe+3     + 2.238Al+3     - 7.704H+     + 3.574H4(SiO4)     - 2.296H2O
-     log_k     7.590     
-     delta_h -224.486    #kJ/mol        
-     # Enthalpy of formation:           -5720.69        #kJ/mol        #12GAI/BLA
-     -analytic -3.17382E+1 0E+0 1.17257E+4 0E+0 0E+0
+Ca0.185K0.104(Si3.574Al0.426)(Al1.812Mg0.090Fe0.112)O10(OH)2 = +0.185Ca+2     +0.090Mg+2     +0.104K+       +0.112Fe+3     +2.238Al+3     -7.704H+       +3.574H4(SiO4) -2.296H2O      
+      log_k       +7.58             
+      delta_h     -224.605  #kJ/mol 
+#     Enthalpy of formation: -5720.690 kJ/mol  12GAI/BLA
+      -analytic 	-31.76911E+0   00.00000E+0    11.73194E+3    00.00000E+0    00.00000E+0    
+      -Vm       137.980
 
 Beidellite_SBld-1(4.576H2O)
-Ca0.185K0.104Si3.574Al2.238Mg0.090Fe0.112O10(OH)2:4.576H2O     = 0.185Ca+2     + 0.090Mg+2     + 0.104K+     + 0.112Fe+3     + 2.238Al+3     - 7.704H+     + 3.574H4(SiO4)     + 2.280H2O
-     log_k     4.290     
-     delta_h -193.685    #kJ/mol        
-     # Enthalpy of formation:           -7059.45        #kJ/mol        #12GAI/BLA
-     -analytic -2.96421E+1 0E+0 1.01169E+4 0E+0 0E+0
+Ca0.185K0.104Si3.574Al2.238Mg0.090Fe0.112O10(OH)2:4.576H2O = +0.185Ca+2     +0.090Mg+2     +0.104K+       +0.112Fe+3     +2.238Al+3     -7.704H+       +3.574H4(SiO4) +2.280H2O      
+      log_k       +4.26             
+      delta_h     -193.803  #kJ/mol 
+#     Enthalpy of formation: -7059.450 kJ/mol  12GAI/BLA
+      -analytic 	-29.69283E+0   00.00000E+0    10.12304E+3    00.00000E+0    00.00000E+0    
+      -Vm       220.670
+
+Beidellite-Ca
+Ca0.17Al2.34Si3.66O10(OH)2 = +0.170Ca+2     +2.340Al+3     -7.360H+       +3.660H4(SiO4) -2.640H2O      
+      log_k       +5.77             
+      delta_h     -207.635  #kJ/mol 
+#     Enthalpy of formation: -5737.910 kJ/mol  15BLA/VIE
+      -analytic 	-30.60609E+0   00.00000E+0    10.84553E+3    00.00000E+0    00.00000E+0    
+      -Vm       134.100
+
+Beidellite-K
+K0.34Al2.34Si3.66O10(OH)2 = +0.340K+       +2.340Al+3     -7.360H+       +3.660H4(SiO4) -2.640H2O      
+      log_k       +4.60             
+      delta_h     -189.102  #kJ/mol 
+#     Enthalpy of formation: -5749.860 kJ/mol  15BLA/VIE
+      -analytic 	-28.52925E+0   00.00000E+0    98.77485E+2    00.00000E+0    00.00000E+0    
+      -Vm       133.220
+
+Beidellite-Mg
+Mg0.17Al2.34Si3.66O10(OH)2 = +0.170Mg+2     +2.340Al+3     -7.360H+       +3.660H4(SiO4) -2.640H2O      
+      log_k       +5.23             
+      delta_h     -208.815  #kJ/mol 
+#     Enthalpy of formation: -5723.810 kJ/mol  15BLA/VIE
+      -analytic 	-31.35282E+0   00.00000E+0    10.90717E+3    00.00000E+0    00.00000E+0    
+      -Vm       130.110
+
+Beidellite-Na
+Na0.34Al2.34Si3.66O10(OH)2 = +0.340Na+      +2.340Al+3     -7.360H+       +3.660H4(SiO4) -2.640H2O      
+      log_k       +5.10             
+      delta_h     -197.720  #kJ/mol 
+#     Enthalpy of formation: -5737.230 kJ/mol  15BLA/VIE
+      -analytic 	-29.53906E+0   00.00000E+0    10.32763E+3    00.00000E+0    00.00000E+0    
+      -Vm       132.490
+
+BeO(cr)
+BeO = -2.000H+       +1.000H2O      +1.000Be+2     
+      log_k       +6.72             
+      delta_h     -60.276   #kJ/mol 
+#     Enthalpy of formation: -608.354  kJ/mol  98CHA
+      -analytic 	-38.39902E-1   00.00000E+0    31.48435E+2    00.00000E+0    00.00000E+0    
 
 Berlinite
-Al(PO4)     = 1.000Al+3     - 2.000H+     + 1.000H2(PO4)-
-     log_k    -0.570     #96FAL/REA
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic -5.7E-1 0E+0 0E+0 0E+0 0E+0
+Al(PO4) = +1.000Al+3     -2.000H+       +1.000H2(PO4)- 
+      log_k       -0.57             #96FAL/REA
+      -analytic 	-57.00000E-2   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
 
 Berndtite
-SnS2     = 1.000Sn+4     - 2.000H+     + 2.000HS-
-     log_k   -37.560     
-     delta_h  87.401     #kJ/mol        
-     # Enthalpy of formation:           -151.5        #kJ/mol        #12GAM/GAJ
-     -analytic -2.2248E+1 0E+0 -4.56527E+3 0E+0 0E+0
+SnS2 = +1.000Sn+4     -2.000H+       +2.000HS-      
+      log_k       -37.56            
+      delta_h     +87.389   #kJ/mol 
+#     Enthalpy of formation: -151.500  kJ/mol  12GAM/GAJ
+      -analytic 	-22.25010E+0   00.00000E+0    -45.64645E+2   00.00000E+0    00.00000E+0    
 
 Berthierine(FeII)
-(Fe2Al)(SiAl)O5(OH)4     = 2.000Al+3     + 1.000H4(SiO4)     + 2.000Fe+2     + 5.000H2O     - 10.000H+
-     log_k    34.560     
-     delta_h -376.684    #kJ/mol        
-     # Enthalpy of formation:           -3770.46        #kJ/mol        #15BLA/VIE
-     -analytic -3.14321E+1 0E+0 1.96755E+4 0E+0 0E+0
+(Fe2Al)(SiAl)O5(OH)4 = +2.000Fe+2     +2.000Al+3     -10.000H+      +1.000H4(SiO4) +5.000H2O      
+      log_k       +34.61            
+      delta_h     -377.274  #kJ/mol 
+#     Enthalpy of formation: -3770.460 kJ/mol  15BLA/VIE
+      -analytic 	-31.48557E+0   00.00000E+0    19.70639E+3    00.00000E+0    00.00000E+0    
+      -Vm       103.860
 
 Berthierine(FeIII)
-(Fe2.34Fe0.33Al0.33)(Si1.34Al0.66)O5(OH)4     = 0.330Fe+3     + 2.340Fe+2     + 0.990Al+3     - 8.640H+     + 1.340H4(SiO4)     + 3.640H2O
-     log_k    28.800     
-     delta_h -300.177    #kJ/mol        
-     # Enthalpy of formation:           -3458.03        #kJ/mol        #15BLA/VIE
-     -analytic -2.37887E+1 0E+0 1.56793E+4 0E+0 0E+0
+(Fe2.34Fe0.33Al0.33)(Si1.34Al0.66)O5(OH)4 = +0.330Fe+3     +2.340Fe+2     +0.990Al+3     -8.640H+       +1.340H4(SiO4) +3.640H2O      
+      log_k       +28.85            
+      delta_h     -301.216  #kJ/mol 
+#     Enthalpy of formation: -3458.030 kJ/mol  15BLA/VIE
+      -analytic 	-23.92078E+0   00.00000E+0    15.73361E+3    00.00000E+0    00.00000E+0    
+      -Vm       103.270
 
 Berthierine_ISGS
-(Si1.332Al0.668)(Al0.976Fe0.182Fe1.44Mg0.157)O5(OH)4     = 0.157Mg+2     + 0.182Fe+3     + 1.644Al+3     + 1.332H4(SiO4)     + 1.440Fe+2     + 3.672H2O     - 8.672H+
-     log_k    27.930     
-     delta_h -318.385    #kJ/mol        
-     # Enthalpy of formation:           -3774.46        #kJ/mol        #13BLA/GAI2
-     -analytic -2.78486E+1 0E+0 1.66304E+4 0E+0 0E+0
+(Si1.332Al0.668)(Al0.976Fe0.182Fe1.44Mg0.157)O5(OH)4 = +0.157Mg+2     +0.182Fe+3     +1.440Fe+2     +1.644Al+3     -8.672H+       +1.332H4(SiO4) +3.672H2O      
+      log_k       +27.94            
+      delta_h     -319.002  #kJ/mol 
+#     Enthalpy of formation: -3774.460 kJ/mol  13BLA/GAI2
+      -analytic 	-27.94675E+0   00.00000E+0    16.66263E+3    00.00000E+0    00.00000E+0    
+      -Vm       101.160
 
 Berthierine_Lorraine
-Fe0.608Fe0.936Mg0.37Al1.052Si1.52O5(OH)4     = 0.370Mg+2     + 0.936Fe+3     + 0.608Fe+2     + 1.052Al+3     - 7.920H+     + 1.520H4(SiO4)     + 2.920H2O
-     log_k     1.030     
-     delta_h -162.510    #kJ/mol        
-     # Enthalpy of formation:           -3732.9        #kJ/mol        #08GAI
-     -analytic -2.74405E+1 0E+0 8.48848E+3 0E+0 0E+0
+Fe0.608Fe0.936Mg0.37Al1.052Si1.52O5(OH)4 = +0.370Mg+2     +0.936Fe+3     +0.608Fe+2     +1.052Al+3     -7.920H+       +1.520H4(SiO4) +2.920H2O      
+      log_k       +1.01             
+      delta_h     -163.677  #kJ/mol 
+#     Enthalpy of formation: -3732.900 kJ/mol  08GAI
+      -analytic 	-27.66498E+0   00.00000E+0    85.49445E+2    00.00000E+0    00.00000E+0    
+      -Vm       103.800
+
+BeSO4(alfa,cr)
+BeSO4 = +1.000SO4-2    +1.000Be+2     
+      log_k       +6.12             
+      delta_h     -91.340   #kJ/mol 
+#     Enthalpy of formation: -1200.800 kJ/mol  98CHA
+      -analytic 	-98.82081E-1   00.00000E+0    47.71020E+2    00.00000E+0    00.00000E+0    
 
 Bieberite
-CoSO4:7H2O     = 1.000Co+2     + 1.000SO4-2     + 7.000H2O
-     log_k    -2.350     
-     delta_h  11.840     #kJ/mol        
-     # Enthalpy of formation:           -2979.59        #kJ/mol        #74NAU/RYZ
-     -analytic -2.75724E-1 0E+0 -6.18445E+2 0E+0 0E+0
+CoSO4:7H2O = +1.000Co+2     +1.000SO4-2    +7.000H2O      
+      log_k       -2.35             
+      delta_h     +11.840   #kJ/mol 
+#     Enthalpy of formation: -2979.590 kJ/mol  74NAU/RYZ
+      -analytic 	-27.57210E-2   00.00000E+0    -61.84463E+1   00.00000E+0    00.00000E+0    
 
 Bischofite
-MgCl2:6H2O     = 1.000Mg+2     + 2.000Cl-     + 6.000H2O
-     log_k     4.460     #84HAR/MOL
-     delta_h  -8.710     #kJ/mol        
-     # Enthalpy of formation:           -2507.43        #kJ/mol        
-     -analytic 2.93408E+0 0E+0 4.54954E+2 0E+0 0E+0
+MgCl2:6H2O = +1.000Mg+2     +2.000Cl-      +6.000H2O      
+      log_k       +4.46             #84HAR/MOL
+      delta_h     -8.710    #kJ/mol 
+#     Enthalpy of formation: -2507.430 kJ/mol  84HAR/MOL
+      -analytic 	29.34074E-1    00.00000E+0    45.49550E+1    00.00000E+0    00.00000E+0    
 
 Bloedite
-Na2Mg(SO4)2:4H2O     = 1.000Mg+2     + 2.000Na+     + 2.000SO4-2     + 4.000H2O
-     log_k    -2.350     #84HAR/MOL
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic -2.35E+0 0E+0 0E+0 0E+0 0E+0
+Na2Mg(SO4)2:4H2O = +1.000Mg+2     +2.000Na+      +2.000SO4-2    +4.000H2O      
+      log_k       -2.35             #84HAR/MOL
+      -analytic 	-23.50000E-1   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
 
 Boehmite
-AlO(OH)     = 1.000Al+3     - 3.000H+     + 2.000H2O
-     log_k     7.620     
-     delta_h -113.660    #kJ/mol        
-     # Enthalpy of formation:           -996.4        #kJ/mol        #95ROB/HEM
-     -analytic -1.22923E+1 0E+0 5.93687E+3 0E+0 0E+0
+AlO(OH) = +1.000Al+3     -3.000H+       +2.000H2O      
+      log_k       +7.62             
+      delta_h     -113.660  #kJ/mol 
+#     Enthalpy of formation: -996.400  kJ/mol  95ROB/HEM
+      -analytic 	-12.29238E+0   00.00000E+0    59.36875E+2    00.00000E+0    00.00000E+0    
+
+Br2(l)
+Br2 = -2.000e-       +2.000Br-      
+      log_k       -36.39            
+      delta_h     +242.820  #kJ/mol 
+#     Enthalpy of formation: +0.000    kJ/mol  89COX/WAG
+      -analytic 	61.50238E-1    00.00000E+0    -12.68337E+3   00.00000E+0    00.00000E+0    
+
+Brochantite
+Cu4SO4(OH)6 = +4.000Cu+2     -6.000H+       +1.000SO4-2    +6.000H2O      
+      log_k       +15.54            
+      delta_h     -176.191  #kJ/mol 
+#     Enthalpy of formation: -2188.527 kJ/mol  
+      -analytic 	-15.32734E+0   00.00000E+0    92.03097E+2    00.00000E+0    00.00000E+0    
 
 Brucite
-Mg(OH)2     = 1.000Mg+2     - 2.000H+     + 2.000H2O
-     log_k    17.100     #03ALT/MET
-     delta_h -114.160    #kJ/mol        
-     # Enthalpy of formation:           -924.5        #kJ/mol        #95ROB/HEM
-     -analytic -2.89994E+0 0E+0 5.96298E+3 0E+0 0E+0
+Mg(OH)2 = +1.000Mg+2     -2.000H+       +2.000H2O      
+      log_k       +17.10            #03ALT/MET
+      delta_h     -114.160  #kJ/mol 
+#     Enthalpy of formation: -924.500  kJ/mol  95ROB/HEM
+      -analytic 	-28.99973E-1   00.00000E+0    59.62992E+2    00.00000E+0    00.00000E+0    
+      -Vm       24.630
 
 Brushite
-Ca(HPO4):2H2O     = 1.000Ca+2     - 1.000H+     + 1.000H2(PO4)-     + 2.000H2O
-     log_k     0.600     #84NAN
-     delta_h  -7.375     #kJ/mol        
-     # Enthalpy of formation:           -2409.885        #kJ/mol        
-     -analytic -6.92043E-1 0E+0 3.85223E+2 0E+0 0E+0
+Ca(HPO4):2H2O = +1.000Ca+2     -1.000H+       +1.000H2(PO4)- +2.000H2O      
+      log_k       +0.60             #84NAN
+      delta_h     -7.375    #kJ/mol 
+#     Enthalpy of formation: -2409.884 kJ/mol  
+      -analytic 	-69.20445E-2   00.00000E+0    38.52231E+1    00.00000E+0    00.00000E+0    
 
 Bunsenite
-NiO      = 1.000Ni+2     - 2.000H+     + 1.000H2O
-     log_k    12.480     
-     delta_h -101.142    #kJ/mol        
-     # Enthalpy of formation:           -239.7        #kJ/mol        #05GAM/BUG
-     -analytic -5.23929E+0 0E+0 5.28301E+3 0E+0 0E+0
+NiO  = +1.000Ni+2     -2.000H+       +1.000H2O      
+      log_k       +12.48            
+      delta_h     -101.142  #kJ/mol 
+#     Enthalpy of formation: -239.700  kJ/mol  05GAM/BUG
+      -analytic 	-52.39318E-1   00.00000E+0    52.83015E+2    00.00000E+0    00.00000E+0    
 
 Burkeite
-Na6(CO3)(SO4)2     = 6.000Na+     + 1.000CO3-2     + 2.000SO4-2
-     log_k    -0.770     #84HAR/MOL
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic -7.7E-1 0E+0 0E+0 0E+0 0E+0
+Na6(CO3)(SO4)2 = +6.000Na+      +1.000CO3-2    +2.000SO4-2    
+      log_k       -0.77             #84HAR/MOL
+      -analytic 	-77.00000E-2   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
 
 C(cr)
-C     = 2.000H+     + 1.000CO3-2     - 1.000H2O     - 1.000O2
-     log_k    53.830     
-     delta_h -377.266    #kJ/mol        
-     # Enthalpy of formation:           0        #kJ/mol        #89COX/WAG
-     -analytic -1.22641E+1 0E+0 1.97059E+4 0E+0 0E+0
+C = +6.000H+       +4.000e-       +1.000CO3-2    -3.000H2O      
+      log_k       -32.15            
+      delta_h     +182.260  #kJ/mol 
+#     Enthalpy of formation: +0.000    kJ/mol  89COX/WAG
+      -analytic 	-21.94186E-2   00.00000E+0    -95.20103E+2   00.00000E+0    00.00000E+0    
 
 C2SH(alpha)
-Ca2(HSiO4)(OH)     = 2.000Ca+2     - 4.000H+     + 1.000H4(SiO4)     + 1.000H2O
-     log_k    35.540     
-     delta_h -198.104    #kJ/mol        
-     # Enthalpy of formation:           -2634.92        #kJ/mol        #10BLA/BOU1
-     -analytic 8.3372E-1 0E+0 1.03477E+4 0E+0 0E+0
+Ca2(HSiO4)(OH) = +2.000Ca+2     -4.000H+       +1.000H4(SiO4) +1.000H2O      
+      log_k       +35.54            
+      delta_h     -198.104  #kJ/mol 
+#     Enthalpy of formation: -2634.920 kJ/mol  10BLA/BOU1
+      -analytic 	83.36690E-2    00.00000E+0    10.34769E+3    00.00000E+0    00.00000E+0    
+      -Vm       71.120
 
 C3AH6
-Ca3Al2(OH)12     = 3.000Ca+2     + 2.000Al+3     - 12.000H+     + 12.000H2O
-     log_k    80.320     #10BLA/BOU2
-     delta_h -584.260    #kJ/mol        
-     # Enthalpy of formation:           -5551.5        #kJ/mol        #99SCH/NAV
-     -analytic -2.20378E+1 0E+0 3.0518E+4 0E+0 0E+0
+Ca3Al2(OH)12 = +3.000Ca+2     +2.000Al+3     -12.000H+      +12.000H2O     
+      log_k       +80.32            #10BLA/BOU2
+      delta_h     -584.260  #kJ/mol 
+#     Enthalpy of formation: -5551.500 kJ/mol  99SCH/NAV
+      -analytic 	-22.03796E+0   00.00000E+0    30.51803E+3    00.00000E+0    00.00000E+0    
+      -Vm       149.520
 
 C3FH6
-Ca3Fe2(OH)12     = 3.000Ca+2     + 2.000Fe+3     - 12.000H+     + 12.000H2O
-     log_k    72.390     
-     delta_h -509.370    #kJ/mol        
-     # Enthalpy of formation:           -4647.59        #kJ/mol        #10BLA/BOU2
-     -analytic -1.68477E+1 0E+0 2.66062E+4 0E+0 0E+0
+Ca3Fe2(OH)12 = +3.000Ca+2     +2.000Fe+3     -12.000H+      +12.000H2O     
+      log_k       +72.33            
+      delta_h     -511.482  #kJ/mol 
+#     Enthalpy of formation: -4647.590 kJ/mol  10BLA/BOU2
+      -analytic 	-17.27780E+0   00.00000E+0    26.71657E+3    00.00000E+0    00.00000E+0    
+      -Vm       154.500
 
 C4AH13
-Ca4Al2(OH)14:6H2O     = 4.000Ca+2     + 2.000Al+3     - 14.000H+     + 20.000H2O
-     log_k   103.650     #10BLA/BOU2
-     delta_h -647.400    #kJ/mol        
-     # Enthalpy of formation:           -8318        #kJ/mol        #76HOU/STE
-     -analytic -9.76944E+0 0E+0 3.3816E+4 0E+0 0E+0
+Ca4Al2(OH)14:6H2O = +4.000Ca+2     +2.000Al+3     -14.000H+      +20.000H2O     
+      log_k       +103.65           #10BLA/BOU2
+      delta_h     -647.400  #kJ/mol 
+#     Enthalpy of formation: -8318.000 kJ/mol  76HOU/STE
+      -analytic 	-97.69611E-1   00.00000E+0    33.81606E+3    00.00000E+0    00.00000E+0    
+      -Vm       269.200
 
 C4FH13
-Ca4Fe2(OH)14:6H2O     = 4.000Ca+2     + 2.000Fe+3     - 14.000H+     + 20.000H2O
-     log_k    95.160     
-     delta_h -569.200    #kJ/mol        
-     # Enthalpy of formation:           -7417.4        #kJ/mol        #10BLA/BOU2
-     -analytic -4.55941E+0 0E+0 2.97313E+4 0E+0 0E+0
-
-CSH0.8
-Ca0.8SiO2.8:1.54H2O     = 0.800Ca+2     - 1.600H+     + 1.000H4(SiO4)     + 0.340H2O
-     log_k    11.050     #10BLA/BOU1
-     delta_h  -47.646    #kJ/mol        
-     # Enthalpy of formation:           -1945.13        #kJ/mol        #10BLA/BOU1
-     -analytic 2.70279E+0 0E+0 2.48872E+3 0E+0 0E+0
-
-CSH1.2
-Ca1.2SiO3.2:2.06H2O     = 1.200Ca+2     - 2.400H+     + 1.000H4(SiO4)     + 1.260H2O
-     log_k    19.300     #10BLA/BOU1
-     delta_h  -88.600    #kJ/mol        
-     # Enthalpy of formation:           -2384.34        #kJ/mol        #10BLA/BOU1
-     -analytic 3.77797E+0 0E+0 4.62789E+3 0E+0 0E+0
-
-CSH1.6
-Ca1.6SiO3.6:2.58H2O     = 1.600Ca+2     - 3.200H+     + 1.000H4(SiO4)     + 2.180H2O
-     log_k    28.000     #10BLA/BOU1
-     delta_h -133.313    #kJ/mol        
-     # Enthalpy of formation:           -2819.79        #kJ/mol        #10BLA/BOU1
-     -analytic 4.6446E+0 0E+0 6.96341E+3 0E+0 0E+0
+Ca4Fe2(OH)14:6H2O = +4.000Ca+2     +2.000Fe+3     -14.000H+      +20.000H2O     
+      log_k       +95.08            
+      delta_h     -571.312  #kJ/mol 
+#     Enthalpy of formation: -7417.400 kJ/mol  10BLA/BOU2
+      -analytic 	-50.09566E-1   00.00000E+0    29.84170E+3    00.00000E+0    00.00000E+0    
+      -Vm       274.400
 
 Ca(Adipate)(s)
-Ca(Adipate)     = 1.000Ca+2     + 1.000Adipate-2
-     log_k    -3.300     #12GRI/GAR2
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic -3.3E+0 0E+0 0E+0 0E+0 0E+0
+Ca(Adipate) = +1.000Ca+2     +1.000Adipate-2 
+      log_k       -3.30             #12GRI/GAR2
+      -analytic 	-33.00000E-1   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
+Ca(cr)
+Ca = +1.000Ca+2     +2.000e-       
+      log_k       +96.85            
+      delta_h     -543.000  #kJ/mol 
+#     Enthalpy of formation: +0.000    kJ/mol  89COX/WAG
+      -analytic 	17.20484E-1    00.00000E+0    28.36287E+3    00.00000E+0    00.00000E+0    
 
 Ca(HGlu)2(s)
-Ca(HGlu)2     = 1.000Ca+2     + 2.000HGlu-
-     log_k    -4.190     #99VAN/GLA
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic -4.19E+0 0E+0 0E+0 0E+0 0E+0
+Ca(HGlu)2 = +1.000Ca+2     +2.000HGlu-    
+      log_k       -4.19             #99VAN/GLA
+      -analytic 	-41.90000E-1   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
 
 Ca(HIsa)2(cr)
-Ca(HIsa)2     = 1.000Ca+2     + 2.000HIsa-
-     log_k    -6.400     #05HUM/AND
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic -6.4E+0 0E+0 0E+0 0E+0 0E+0
+Ca(HIsa)2 = +1.000Ca+2     +2.000HIsa-    
+      log_k       -6.40             #05HUM/AND
+      -analytic 	-64.00000E-1   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
 
 Ca(HPO4)(s)
-Ca(HPO4)     = 1.000Ca+2     - 1.000H+     + 1.000H2(PO4)-
-     log_k     0.300     #84NAN
-     delta_h  -24.098    #kJ/mol        
-     # Enthalpy of formation:           -1821.502        #kJ/mol        
-     -analytic -3.92178E+0 0E+0 1.25872E+3 0E+0 0E+0
+Ca(HPO4) = +1.000Ca+2     -1.000H+       +1.000H2(PO4)- 
+      log_k       +0.30             #84NAN
+      delta_h     -24.098   #kJ/mol 
+#     Enthalpy of formation: -1821.502 kJ/mol  
+      -analytic 	-39.21788E-1   00.00000E+0    12.58726E+2    00.00000E+0    00.00000E+0    
 
 Ca(NO3)2(s)
-Ca(NO3)2     = 1.000Ca+2     + 2.000NO3-
-     log_k     5.890     #96FAL/REA
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 5.89E+0 0E+0 0E+0 0E+0 0E+0
+Ca(NO3)2 = +1.000Ca+2     +2.000NO3-     
+      log_k       +5.89             #96FAL/REA
+      -analytic 	58.90000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
 
 Ca(Ox):2H2O(s)
-Ca(Ox):2H2O     = 1.000Ca+2     + 1.000Ox-2     + 2.000H2O
-     log_k    -8.300     #05HUM/AND
-     delta_h  25.200     #kJ/mol        
-     # Enthalpy of formation:           -1970.52        #kJ/mol        
-     -analytic -3.88516E+0 0E+0 -1.31629E+3 0E+0 0E+0
+Ca(Ox):2H2O = +1.000Ca+2     +1.000Ox-2     +2.000H2O      
+      log_k       -8.30             #05HUM/AND
+      delta_h     +25.200   #kJ/mol 05HUM/AND
+#     Enthalpy of formation: -1970.520 kJ/mol  
+      -analytic 	-38.85150E-1   00.00000E+0    -13.16288E+2   00.00000E+0    00.00000E+0    
 
 Ca(Ox):3H2O(s)
-Ca(Ox):3H2O     = 1.000Ca+2     + 1.000Ox-2     + 3.000H2O
-     log_k    -8.190     #05HUM/AND
-     delta_h  29.700     #kJ/mol        
-     # Enthalpy of formation:           -2260.85        #kJ/mol        
-     -analytic -2.98679E+0 0E+0 -1.55134E+3 0E+0 0E+0
+Ca(Ox):3H2O = +1.000Ca+2     +1.000Ox-2     +3.000H2O      
+      log_k       -8.19             #05HUM/AND
+      delta_h     +29.700   #kJ/mol 05HUM/AND
+#     Enthalpy of formation: -2260.850 kJ/mol  
+      -analytic 	-29.86783E-1   00.00000E+0    -15.51339E+2   00.00000E+0    00.00000E+0    
 
 Ca(Ox):H2O(s)
-Ca(Ox):H2O     = 1.000Ca+2     + 1.000Ox-2     + 1.000H2O
-     log_k    -8.730     #05HUM/AND
-     delta_h  21.500     #kJ/mol        
-     # Enthalpy of formation:           -1680.99        #kJ/mol        
-     -analytic -4.96337E+0 0E+0 -1.12302E+3 0E+0 0E+0
-
-Ca(SO3)(s)
-Ca(SO3)     = 1.000Ca+2     + 1.000SO3-2
-     log_k    -6.500     #NAGRA, TR 91-18; F.J. PEARSON, U. BERNER, W. HUMMEL; Nagra thermochemical data base, supplemental data 05/92 (provient de la base 0391 MINEQL- PSY)
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic -6.5E+0 0E+0 0E+0 0E+0 0E+0
+Ca(Ox):H2O = +1.000Ca+2     +1.000Ox-2     +1.000H2O      
+      log_k       -8.73             #05HUM/AND
+      delta_h     +21.500   #kJ/mol 05HUM/AND
+#     Enthalpy of formation: -1680.990 kJ/mol  
+      -analytic 	-49.63362E-1   00.00000E+0    -11.23023E+2   00.00000E+0    00.00000E+0    
 
 Ca(SeO3):H2O(s)
-Ca(SeO3):H2O     = 1.000Ca+2     + 1.000SeO3-2     + 1.000H2O
-     log_k    -6.400     #05OLI/NOL
-     delta_h  -11.190    #kJ/mol        
-     # Enthalpy of formation:           -1324.8        #kJ/mol        #05OLI/NOL
-     -analytic -8.3604E+0 0E+0 5.84494E+2 0E+0 0E+0
+Ca(SeO3):H2O = +1.000Ca+2     +1.000SeO3-2   +1.000H2O      
+      log_k       -6.40             #05OLI/NOL
+      delta_h     -11.190   #kJ/mol 
+#     Enthalpy of formation: -1324.800 kJ/mol  05OLI/NOL
+      -analytic 	-83.60404E-1   00.00000E+0    58.44944E+1    00.00000E+0    00.00000E+0    
 
 Ca(SeO4):2H2O(s)
-Ca(SeO4):2H2O     = 1.000Ca+2     + 1.000SeO4-2     + 2.000H2O
-     log_k    -2.680     #05OLI/NOL
-     delta_h  -9.160     #kJ/mol        
-     # Enthalpy of formation:           -1709        #kJ/mol        #05OLI/NOL
-     -analytic -4.28476E+0 0E+0 4.78459E+2 0E+0 0E+0
+Ca(SeO4):2H2O = +1.000Ca+2     +1.000SeO4-2   +2.000H2O      
+      log_k       -2.68             #05OLI/NOL
+      delta_h     -9.160    #kJ/mol 
+#     Enthalpy of formation: -1709.000 kJ/mol  05OLI/NOL
+      -analytic 	-42.84763E-1   00.00000E+0    47.84601E+1    00.00000E+0    00.00000E+0    
 
-Ca(s)
-Ca     = 1.000Ca+2     + 1.000H2O     - 2.000H+     - 0.500O2
-     log_k   139.840     
-     delta_h -822.763    #kJ/mol        
-     # Enthalpy of formation:           0        #kJ/mol        #89COX/WAG
-     -analytic -4.30168E+0 0E+0 4.29758E+4 0E+0 0E+0
+Ca(SO3)(s)
+Ca(SO3) = +1.000Ca+2     +1.000SO3-2    
+      log_k       -6.50             #NAGRA, TR 91-18; F.J. PEARSON, U. BERNER, W. HUMMEL; Nagra thermochemical data base, supplemental data 05/92 (provient de la base 0391 MINEQL- PSY)
+      -analytic 	-65.00000E-1   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
+Ca0.5NpO2(OH)2:1.3H2O(cr)
+Ca0.5NpO2(OH)2:1.3H2O = +0.500Ca+2     +1.000NpO2+    -2.000H+       +3.300H2O      
+      log_k       +12.30            #20GRE/GAO
+      -analytic 	12.30000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
 
 Ca2(Pyrophos)(s)
-Ca2(Pyrophos)     = 2.000Ca+2     + 1.000Pyrophos-4
-     log_k   -15.500     #88CHA/NEW
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic -1.55E+1 0E+0 0E+0 0E+0 0E+0
+Ca2(Pyrophos) = +2.000Ca+2     +1.000Pyrophos-4 
+      log_k       -15.50            #88CHA/NEW
+      -analytic 	-15.50000E+0   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
 
 Ca2Cl2(OH)2:H2O(s)
-Ca2Cl2(OH)2:H2O     = 2.000Ca+2     - 2.000H+     + 2.000Cl-     + 3.000H2O
-     log_k    26.530     #84HAR/MOL
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 2.653E+1 0E+0 0E+0 0E+0 0E+0
+Ca2Cl2(OH)2:H2O = +2.000Ca+2     -2.000H+       +2.000Cl-      +3.000H2O      
+      log_k       +26.53            #84HAR/MOL
+      -analytic 	26.53000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
 
 Ca2Fe2O5(s)
-Ca2Fe2O5     = 2.000Ca+2     + 2.000Fe+3     - 10.000H+     + 5.000H2O
-     log_k    56.760     
-     delta_h -473.870    #kJ/mol        
-     # Enthalpy of formation:           -2138.3        #kJ/mol        
-     -analytic -2.62583E+1 0E+0 2.47519E+4 0E+0 0E+0
+Ca2Fe2O5 = +2.000Ca+2     +2.000Fe+3     -10.000H+      +5.000H2O      
+      log_k       +56.74            
+      delta_h     -476.962  #kJ/mol 
+#     Enthalpy of formation: -2138.300 kJ/mol  95ROB/HEM
+      -analytic 	-26.82016E+0   00.00000E+0    24.91346E+3    00.00000E+0    00.00000E+0    
 
 Ca2ZrSi3O12(cr)
-Ca2ZrSi3O12     = 2.000Ca+2     - 8.000H+     + 3.000H4(SiO4)     + 1.000Zr+4     - 2.000H2O     + 1.000O2
-     log_k  -154.250     
-     delta_h  764.444    #kJ/mol        
-     # Enthalpy of formation:           -6283        #kJ/mol        #05BRO/CUR
-     -analytic -2.03254E+1 0E+0 -3.99296E+4 0E+0 0E+0
+Ca2ZrSi3O12 = +2.000Ca+2     -12.000H+      -4.000e-       +3.000H4(SiO4) +1.000Zr+4     
+      log_k       -68.27            
+      delta_h     +204.918  #kJ/mol 
+#     Enthalpy of formation: -6283.000 kJ/mol  05BRO/CUR
+      -analytic 	-32.36991E+0   00.00000E+0    -10.70361E+3   00.00000E+0    00.00000E+0    
 
 Ca3(AsO4)2:xH2O
-Ca3(AsO4)2     = 3.000Ca+2     + 2.000AsO4-3
-     log_k   -21.000     #11GRI/COL4
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic -2.1E+1 0E+0 0E+0 0E+0 0E+0
+Ca3(AsO4)2 = +3.000Ca+2     +2.000AsO4-3   
+      log_k       -21.00            #11GRI/COL4
+      -analytic 	-21.00000E+0   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
 
 Ca3(Cit)2:4H2O(s)
-Ca3(Cit)2:4H2O     = 3.000Ca+2     + 2.000Cit-3     + 4.000H2O
-     log_k   -17.900     #05HUM/AND
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic -1.79E+1 0E+0 0E+0 0E+0 0E+0
+Ca3(Cit)2:4H2O = +3.000Ca+2     +2.000Cit-3    +4.000H2O      
+      log_k       -17.90            #05HUM/AND
+      -analytic 	-17.90000E+0   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
 
 Ca3(PO4)2(alfa)
-Ca3(PO4)2     = 3.000Ca+2     - 4.000H+     + 2.000H2(PO4)-
-     log_k    10.220     #84NAN
-     delta_h -125.300    #kJ/mol        
-     # Enthalpy of formation:           -4108.9        #kJ/mol        
-     -analytic -1.17316E+1 0E+0 6.54487E+3 0E+0 0E+0
+Ca3(PO4)2 = +3.000Ca+2     -4.000H+       +2.000H2(PO4)- 
+      log_k       +10.22            #84NAN
+      delta_h     -125.300  #kJ/mol 
+#     Enthalpy of formation: -4108.898 kJ/mol  
+      -analytic 	-11.73162E+0   00.00000E+0    65.44875E+2    00.00000E+0    00.00000E+0    
 
 Ca3B2O6(s)
-Ca3B2O6     = 3.000Ca+2     - 4.000H+     + 2.000B(OH)4-     - 2.000H2O
-     log_k    40.580     
-     delta_h -318.306    #kJ/mol        
-     # Enthalpy of formation:           -3429.266        #kJ/mol        
-     -analytic -1.51847E+1 0E+0 1.66263E+4 0E+0 0E+0
+Ca3B2O6 = +3.000Ca+2     -4.000H+       +2.000B(OH)4-  -2.000H2O      
+      log_k       +40.58            
+      delta_h     -318.306  #kJ/mol 
+#     Enthalpy of formation: -3429.266 kJ/mol  
+      -analytic 	-15.18482E+0   00.00000E+0    16.62628E+3    00.00000E+0    00.00000E+0    
 
 Ca3ZrSi2O9(cr)
-Ca3ZrSi2O9     = 3.000Ca+2     - 10.000H+     + 2.000H4(SiO4)     + 1.000Zr+4     + 1.000H2O
-     log_k    47.870     
-     delta_h -416.718    #kJ/mol        
-     # Enthalpy of formation:           -5029        #kJ/mol        #05BRO/CUR
-     -analytic -2.51358E+1 0E+0 2.17667E+4 0E+0 0E+0
+Ca3ZrSi2O9 = +3.000Ca+2     -10.000H+      +2.000H4(SiO4) +1.000Zr+4     +1.000H2O      
+      log_k       +47.87            
+      delta_h     -416.718  #kJ/mol 
+#     Enthalpy of formation: -5029.000 kJ/mol  05BRO/CUR
+      -analytic 	-25.13586E+0   00.00000E+0    21.76670E+3    00.00000E+0    00.00000E+0    
 
 Ca4Al2O6(CrO4):15H2O(s)
-Ca4Al2O6(CrO4):15H2O     = 4.000Ca+2     + 2.000Al+3     - 12.000H+     + 1.000CrO4-2     + 21.000H2O
-     log_k    71.360     #01PER/PAL
-     delta_h -545.980    #kJ/mol        #01PER/PAL
-     # Enthalpy of formation:           -9584.25        #kJ/mol        
-     -analytic -2.42914E+1 0E+0 2.85185E+4 0E+0 0E+0
+Ca4Al2O6(CrO4):15H2O = +4.000Ca+2     +2.000Al+3     -12.000H+      +1.000CrO4-2   +21.000H2O     
+      log_k       +71.36            #01PER/PAL
+      delta_h     -545.980  #kJ/mol 01PER/PAL
+#     Enthalpy of formation: -9584.250 kJ/mol  
+      -analytic 	-24.29159E+0   00.00000E+0    28.51852E+3    00.00000E+0    00.00000E+0    
 
 Ca4Cl2(OH)6:13H2O(s)
-Ca4Cl2(OH)6:13H2O     = 4.000Ca+2     - 6.000H+     + 2.000Cl-     + 19.000H2O
-     log_k    68.730     #84HAR/MOL
-     delta_h -271.930    #kJ/mol        
-     # Enthalpy of formation:           -7665        #kJ/mol        #82WAG/EVA
-     -analytic 2.109E+1 0E+0 1.42039E+4 0E+0 0E+0
+Ca4Cl2(OH)6:13H2O = +4.000Ca+2     -6.000H+       +2.000Cl-      +19.000H2O     
+      log_k       +68.73            #84HAR/MOL
+      delta_h     -271.930  #kJ/mol 
+#     Enthalpy of formation: -7665.000 kJ/mol  82WAG/EVA
+      -analytic 	21.08991E+0    00.00000E+0    14.20389E+3    00.00000E+0    00.00000E+0    
 
 Ca4H(PO4)3:2.5H2O(s)
-Ca4H(PO4)3:2.5H2O     = 4.000Ca+2     - 5.000H+     + 3.000H2(PO4)-     + 2.500H2O
-     log_k    11.810     #84NAN
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 1.181E+1 0E+0 0E+0 0E+0 0E+0
+Ca4H(PO4)3:2.5H2O = +4.000Ca+2     -5.000H+       +3.000H2(PO4)- +2.500H2O      
+      log_k       +11.81            #84NAN
+      -analytic 	11.81000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
 
 Ca6(Al(OH)6)2(CrO4)3:26H2O(s)
-Ca6(Al(OH)6)2(CrO4)3:26H2O     = 6.000Ca+2     + 2.000Al+3     - 12.000H+     + 3.000CrO4-2     + 38.000H2O
-     log_k    60.280     #00PER/PAL
-     delta_h -509.590    #kJ/mol        #00PER/PAL
-     # Enthalpy of formation:           -17323.75        #kJ/mol        
-     -analytic -2.89962E+1 0E+0 2.66177E+4 0E+0 0E+0
+Ca6(Al(OH)6)2(CrO4)3:26H2O = +6.000Ca+2     +2.000Al+3     -12.000H+      +3.000CrO4-2   +38.000H2O     
+      log_k       +60.28            #00PER/PAL
+      delta_h     -509.590  #kJ/mol 00PER/PAL
+#     Enthalpy of formation: -17323.750kJ/mol  
+      -analytic 	-28.99634E+0   00.00000E+0    26.61774E+3    00.00000E+0    00.00000E+0    
 
 CaB2O4(s)
-CaB2O4     = 1.000Ca+2     + 2.000B(OH)4-     - 4.000H2O
-     log_k    -2.180     
-     delta_h  -58.908    #kJ/mol        
-     # Enthalpy of formation:           -2031.004        #kJ/mol        
-     -analytic -1.25002E+1 0E+0 3.07697E+3 0E+0 0E+0
+CaB2O4 = +1.000Ca+2     +2.000B(OH)4-  -4.000H2O      
+      log_k       -2.18             
+      delta_h     -58.894   #kJ/mol 
+#     Enthalpy of formation: -2031.019 kJ/mol  
+      -analytic 	-12.49779E+0   00.00000E+0    30.76248E+2    00.00000E+0    00.00000E+0    
 
 CaB4O7(s)
-CaB4O7     = 1.000Ca+2     + 2.000H+     + 4.000B(OH)4-     - 9.000H2O
-     log_k   -23.440     
-     delta_h   9.373     #kJ/mol        
-     # Enthalpy of formation:           -3360.367        #kJ/mol        
-     -analytic -2.17979E+1 0E+0 -4.89585E+2 0E+0 0E+0
-
-CaCO3:H2O(s)
-CaCO3:H2O     = 1.000Ca+2     + 1.000CO3-2     + 1.000H2O
-     log_k    -7.600     #73HUL/TUR
-     delta_h  -5.770     #kJ/mol        
-     # Enthalpy of formation:           -1498.29        #kJ/mol        #73HUL/TUR
-     -analytic -8.61086E+0 0E+0 3.01388E+2 0E+0 0E+0
+CaB4O7 = +1.000Ca+2     +2.000H+       +4.000B(OH)4-  -9.000H2O      
+      log_k       -23.44            
+      delta_h     +9.371    #kJ/mol 
+#     Enthalpy of formation: -3360.367 kJ/mol  
+      -analytic 	-21.79827E+0   00.00000E+0    -48.94814E+1   00.00000E+0    00.00000E+0    
 
 CaCl2:2H2O(cr)
-CaCl2:2H2O     = 1.000Ca+2     + 2.000Cl-     + 2.000H2O
-     log_k     7.950     
-     delta_h  -44.790    #kJ/mol        
-     # Enthalpy of formation:           -1404.03        #kJ/mol        #87GAR/PAR
-     -analytic 1.0314E-1 0E+0 2.33954E+3 0E+0 0E+0
+CaCl2:2H2O = +1.000Ca+2     +2.000Cl-      +2.000H2O      
+      log_k       +7.95             
+      delta_h     -44.790   #kJ/mol 
+#     Enthalpy of formation: -1404.030 kJ/mol  87GAR/PAR
+      -analytic 	10.31288E-2    00.00000E+0    23.39545E+2    00.00000E+0    00.00000E+0    
 
 CaCl2:4H2O(cr)
-CaCl2:4H2O     = 1.000Ca+2     + 2.000Cl-     + 4.000H2O
-     log_k     5.350     
-     delta_h  -11.310    #kJ/mol        
-     # Enthalpy of formation:           -2009.17        #kJ/mol        #87GAR/PAR
-     -analytic 3.36858E+0 0E+0 5.90762E+2 0E+0 0E+0
+CaCl2:4H2O = +1.000Ca+2     +2.000Cl-      +4.000H2O      
+      log_k       +5.35             
+      delta_h     -11.310   #kJ/mol 
+#     Enthalpy of formation: -2009.170 kJ/mol  87GAR/PAR
+      -analytic 	33.68573E-1    00.00000E+0    59.07624E+1    00.00000E+0    00.00000E+0    
 
 CaCl2:H2O(s)
-CaCl2:H2O     = 1.000Ca+2     + 2.000Cl-     + 1.000H2O
-     log_k     7.850     
-     delta_h  -52.160    #kJ/mol        
-     # Enthalpy of formation:           -1110.83        #kJ/mol        #87GAR/PAR
-     -analytic -1.28803E+0 0E+0 2.7245E+3 0E+0 0E+0
+CaCl2:H2O = +1.000Ca+2     +2.000Cl-      +1.000H2O      
+      log_k       +7.85             
+      delta_h     -52.160   #kJ/mol 
+#     Enthalpy of formation: -1110.830 kJ/mol  87GAR/PAR
+      -analytic 	-12.88040E-1   00.00000E+0    27.24507E+2    00.00000E+0    00.00000E+0    
+
+CaCO3:H2O(s)
+CaCO3:H2O = +1.000Ca+2     +1.000CO3-2    +1.000H2O      
+      log_k       -7.60             #73HUL/TUR
+      delta_h     -5.770    #kJ/mol 
+#     Enthalpy of formation: -1498.290 kJ/mol  73HUL/TUR
+      -analytic 	-86.10861E-1   00.00000E+0    30.13881E+1    00.00000E+0    00.00000E+0    
 
 CaCrO4(s)
-CaCrO4     = 1.000Ca+2     + 1.000CrO4-2
-     log_k    -3.150     #03DEA
-     delta_h  -22.814    #kJ/mol        
-     # Enthalpy of formation:           -1399.186        #kJ/mol        
-     -analytic -7.14684E+0 0E+0 1.19166E+3 0E+0 0E+0
-
-CaF2:6H2O(s)
-CaF2:6H2O     = 1.000Ca+2     + 2.000F-     + 6.000H2O
-     log_k    -5.480     #96FAL/REA
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic -5.48E+0 0E+0 0E+0 0E+0 0E+0
-
-CaFe2O4(s)
-CaFe2O4     = 1.000Ca+2     + 2.000Fe+3     - 8.000H+     + 4.000H2O
-     log_k    21.240     #79ROB
-     delta_h -263.980    #kJ/mol        
-     # Enthalpy of formation:           -1520.34        #kJ/mol        
-     -analytic -2.50072E+1 0E+0 1.37886E+4 0E+0 0E+0
-
-CaI2(s)
-CaI2     = 1.000Ca+2     + 2.000I-
-     log_k    22.500     #96FAL/REA
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 2.25E+1 0E+0 0E+0 0E+0 0E+0
-
-CaMg3(CO3)4(s)
-CaMg3(CO3)4     = 1.000Ca+2     + 3.000Mg+2     + 4.000CO3-2
-     log_k   -30.810     # 
-     delta_h -112.340    #kJ/mol        
-     # Enthalpy of formation:           -4532.58        #kJ/mol        #73HEM/ROB
-     -analytic -5.04911E+1 0E+0 5.86792E+3 0E+0 0E+0
-
-CaMoO4(s)
-CaMoO4     = 1.000Ca+2     + 1.000MoO4-2
-     log_k    -7.900     
-     delta_h   1.424     #kJ/mol        
-     # Enthalpy of formation:           -1541.424        #kJ/mol        
-     -analytic -7.65053E+0 0E+0 -7.43806E+1 0E+0 0E+0
-
-CaO(cr)
-CaO     = 1.000Ca+2     - 2.000H+     + 1.000H2O
-     log_k    32.700     
-     delta_h -193.910    #kJ/mol        
-     # Enthalpy of formation:           -634.92        #kJ/mol        #89COX/WAG
-     -analytic -1.27152E+0 0E+0 1.01286E+4 0E+0 0E+0
-
-CaSn(OH)6(s)
-CaSn(OH)6     = 1.000Ca+2     + 1.000Sn+4     - 6.000H+     + 6.000H2O
-     log_k    -0.740     #Log K¿ estimated as the mean value of data in 00LOT/OCH2 (uncertainty to include both values) recalculated using  values of Sn(OH)6-2 selected in this work
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic -7.4E-1 0E+0 0E+0 0E+0 0E+0
-
-CaU2O7:3H2O(cr)
-CaU2O7:3H2O     = 1.000Ca+2     + 2.000UO2+2     - 6.000H+     + 6.000H2O
-     log_k    23.400     #05ALT/NEC
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 2.34E+1 0E+0 0E+0 0E+0 0E+0
+CaCrO4 = +1.000Ca+2     +1.000CrO4-2   
+      log_k       -3.15             #03DEA
+      delta_h     -22.807   #kJ/mol 
+#     Enthalpy of formation: -1399.193 kJ/mol  
+      -analytic 	-71.45615E-1   00.00000E+0    11.91293E+2    00.00000E+0    00.00000E+0    
 
 Cadmoselite
-CdSe     = 1.000Cd+2     - 1.000H+     + 1.000HSe-
-     log_k   -18.680     
-     delta_h  81.480     #kJ/mol        
-     # Enthalpy of formation:           -143.1        #kJ/mol        #05OLI/NOL
-     -analytic -4.40534E+0 0E+0 -4.25599E+3 0E+0 0E+0
+CdSe = +1.000Cd+2     -1.000H+       +1.000HSe-     
+      log_k       -18.68            
+      delta_h     +81.480   #kJ/mol 
+#     Enthalpy of formation: -143.100  kJ/mol  05OLI/NOL
+      -analytic 	-44.05317E-1   00.00000E+0    -42.55997E+2   00.00000E+0    00.00000E+0    
+
+CaF2:6H2O(s)
+CaF2:6H2O = +1.000Ca+2     +2.000F-       +6.000H2O      
+      log_k       -5.48             #96FAL/REA
+      -analytic 	-54.80000E-1   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
+CaFe2O4(s)
+CaFe2O4 = +1.000Ca+2     +2.000Fe+3     -8.000H+       +4.000H2O      
+      log_k       +21.24            #79ROB
+      delta_h     -263.980  #kJ/mol 79ROB
+#     Enthalpy of formation: -1522.452 kJ/mol  
+      -analytic 	-25.00731E+0   00.00000E+0    13.78864E+3    00.00000E+0    00.00000E+0    
+
+CaI2(s)
+CaI2 = +1.000Ca+2     +2.000I-       
+      log_k       +22.50            #96FAL/REA
+      -analytic 	22.50000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
 
 Calcite
-CaCO3      = 1.000Ca+2     + 1.000CO3-2
-     log_k    -8.480     #82PLUM/BUS
-     delta_h  -10.620    #kJ/mol        #82PLUM/BUS
-     # Enthalpy of formation:           -1207.61        #kJ/mol        
-     -analytic -1.03405E+1 0E+0 5.5472E+2 0E+0 0E+0
+CaCO3  = +1.000Ca+2     +1.000CO3-2    
+      log_k       -8.48             #82PLUM/BUS
+      delta_h     -10.620   #kJ/mol 82PLUM/BUS
+#     Enthalpy of formation: -1207.610 kJ/mol  
+      -analytic 	-10.34054E+0   00.00000E+0    55.47212E+1    00.00000E+0    00.00000E+0    
+      -Vm       36.930
+
+CaMg3(CO3)4(s)
+CaMg3(CO3)4 = +1.000Ca+2     +3.000Mg+2     +4.000CO3-2    
+      log_k       -30.81            
+      delta_h     -112.340  #kJ/mol 
+#     Enthalpy of formation: -4532.580 kJ/mol  73HEM/ROB
+      -analytic 	-50.49112E+0   00.00000E+0    58.67927E+2    00.00000E+0    00.00000E+0    
+
+CaMoO4(s)
+CaMoO4 = +1.000Ca+2     +1.000MoO4-2   
+      log_k       -7.90             
+      delta_h     +1.427    #kJ/mol 
+#     Enthalpy of formation: -1541.427 kJ/mol  
+      -analytic 	-76.50000E-1   00.00000E+0    -74.53740E+0   00.00000E+0    00.00000E+0    
+
+CaO(cr)
+CaO = +1.000Ca+2     -2.000H+       +1.000H2O      
+      log_k       +32.70            
+      delta_h     -193.910  #kJ/mol 
+#     Enthalpy of formation: -634.920  kJ/mol  89COX/WAG
+      -analytic 	-12.71574E-1   00.00000E+0    10.12862E+3    00.00000E+0    00.00000E+0    
 
 Carnallite
-KMgCl3:6H2O     = 1.000Mg+2     + 1.000K+     + 3.000Cl-     + 6.000H2O
-     log_k     4.330     #84HAR/MOL
-     delta_h   9.339     #kJ/mol        
-     # Enthalpy of formation:           -2944.699        #kJ/mol        #74NAU/RYZ
-     -analytic 5.96612E+0 0E+0 -4.87809E+2 0E+0 0E+0
+KMgCl3:6H2O = +1.000Mg+2     +1.000K+       +3.000Cl-      +6.000H2O      
+      log_k       +4.33             #84HAR/MOL
+      delta_h     +9.339    #kJ/mol 
+#     Enthalpy of formation: -2944.699 kJ/mol  74NAU/RYZ
+      -analytic 	59.66123E-1    00.00000E+0    -48.78099E+1   00.00000E+0    00.00000E+0    
+
+CaSn(OH)6(s)
+CaSn(OH)6 = +1.000Ca+2     +1.000Sn+4     -6.000H+       +6.000H2O      
+      log_k       -0.74             #Log Kº estimated as the mean value of data in 00LOT/OCH2 (uncertainty to include both values) recalculated using  values of Sn(OH)6-2 selected in this work
+      -analytic 	-74.00000E-2   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
 
 Cassiterite
-SnO2     = 1.000Sn+4     - 4.000H+     + 2.000H2O
-     log_k   -15.600     
-     delta_h  -25.529    #kJ/mol        
-     # Enthalpy of formation:           -577.63        #kJ/mol        #12GAM/GAJ
-     -analytic -2.00725E+1 0E+0 1.33347E+3 0E+0 0E+0
+SnO2 = +1.000Sn+4     -4.000H+       +2.000H2O      
+      log_k       -15.60            
+      delta_h     -25.541   #kJ/mol 
+#     Enthalpy of formation: -577.630  kJ/mol  12GAM/GAJ
+      -analytic 	-20.07459E+0   00.00000E+0    13.34099E+2    00.00000E+0    00.00000E+0    
 
 Cattierite
-CoS2     = 1.000Co+2     + 2.000HS-     - 1.000H2O     + 0.500O2
-     log_k   -62.970     
-     delta_h  340.463    #kJ/mol        
-     # Enthalpy of formation:           -150.9        #kJ/mol        #95ROB/HEM
-     -analytic -3.32353E+0 0E+0 -1.77836E+4 0E+0 0E+0
+CoS2 = +1.000Co+2     -2.000H+       -2.000e-       +2.000HS-      
+      log_k       -19.98            
+      delta_h     +60.700   #kJ/mol 
+#     Enthalpy of formation: -150.900  kJ/mol  95ROB/HEM
+      -analytic 	-93.45816E-1   00.00000E+0    -31.70582E+2   00.00000E+0    00.00000E+0    
+
+CaU2O7:3H2O(cr)
+CaU2O7:3H2O = +1.000Ca+2     +2.000UO2+2    -6.000H+       +6.000H2O      
+      log_k       +23.40            #05ALT/NEC
+      -analytic 	23.40000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
 
 Cd(CO3)(s)
-Cd(CO3)     = 1.000Cd+2     + 1.000CO3-2
-     log_k   -12.100     #91RAI/FEL1
-     delta_h   1.482     #kJ/mol        
-     # Enthalpy of formation:           -752.632        #kJ/mol        
-     -analytic -1.18404E+1 0E+0 -7.74101E+1 0E+0 0E+0
-
-Cd(OH)2(s)
-Cd(OH)2     = 1.000Cd+2     - 2.000H+     + 2.000H2O
-     log_k    13.860     #91RAI/FEL1
-     delta_h  -87.730    #kJ/mol        
-     # Enthalpy of formation:           -559.85        #kJ/mol        
-     -analytic -1.50961E+0 0E+0 4.58245E+3 0E+0 0E+0
-
-Cd(SO4)(cr)
-Cd(SO4)     = 1.000Cd+2     + 1.000SO4-2
-     log_k    -0.160     
-     delta_h  -51.980    #kJ/mol        
-     # Enthalpy of formation:           -933.28        #kJ/mol        #82WAG/EVA
-     -analytic -9.26649E+0 0E+0 2.7151E+3 0E+0 0E+0
-
-Cd(SO4):2.67H2O(cr)
-Cd(SO4):2.67H2O     = 1.000Cd+2     + 1.000SO4-2     + 2.670H2O
-     log_k    -1.550     
-     delta_h  -20.126    #kJ/mol        
-     # Enthalpy of formation:           -1728.3        #kJ/mol        #89COX/WAG
-     -analytic -5.07592E+0 0E+0 1.05125E+3 0E+0 0E+0
-
-Cd(SeCn)2(cr)
-Cd(SeCn)2     = 1.000Cd+2     + 2.000H+     + 2.000Cn-     + 2.000HSe-     - 2.000H2O     + 1.000O2
-     log_k  -117.730     
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic -1.1773E+2 0E+0 0E+0 0E+0 0E+0
+Cd(CO3) = +1.000Cd+2     +1.000CO3-2    
+      log_k       -12.10            #91RAI/FEL1
+      delta_h     +1.482    #kJ/mol 
+#     Enthalpy of formation: -752.633  kJ/mol  
+      -analytic 	-11.84036E+0   00.00000E+0    -77.41025E+0   00.00000E+0    00.00000E+0    
 
 Cd(cr)
-Cd     = 1.000Cd+2     + 1.000H2O     - 2.000H+     - 0.500O2
-     log_k    56.610     
-     delta_h -355.683    #kJ/mol        
-     # Enthalpy of formation:           0        #kJ/mol        #89COX/WAG
-     -analytic -5.7029E+0 0E+0 1.85786E+4 0E+0 0E+0
+Cd = +1.000Cd+2     +2.000e-       
+      log_k       +13.62            
+      delta_h     -75.920   #kJ/mol 
+#     Enthalpy of formation: +0.000    kJ/mol  89COX/WAG
+      -analytic 	31.93869E-2    00.00000E+0    39.65578E+2    00.00000E+0    00.00000E+0    
+
+Cd(OH)2(s)
+Cd(OH)2 = +1.000Cd+2     -2.000H+       +2.000H2O      
+      log_k       +13.86            #91RAI/FEL1
+      delta_h     -87.730   #kJ/mol 
+#     Enthalpy of formation: -559.850  kJ/mol  
+      -analytic 	-15.09636E-1   00.00000E+0    45.82457E+2    00.00000E+0    00.00000E+0    
+
+Cd(SO4)(cr)
+Cd(SO4) = +1.000Cd+2     +1.000SO4-2    
+      log_k       -0.16             
+      delta_h     -51.980   #kJ/mol 
+#     Enthalpy of formation: -933.280  kJ/mol  82WAG/EVA
+      -analytic 	-92.66505E-1   00.00000E+0    27.15104E+2    00.00000E+0    00.00000E+0    
+
+Cd(SO4):2.67H2O(cr)
+Cd(SO4):2.67H2O = +1.000Cd+2     +1.000SO4-2    +2.670H2O      
+      log_k       -1.55             
+      delta_h     -20.126   #kJ/mol 
+#     Enthalpy of formation: -1728.300 kJ/mol  89COX/WAG
+      -analytic 	-50.75924E-1   00.00000E+0    10.51254E+2    00.00000E+0    00.00000E+0    
 
 Cd3(AsO4)2(s)
-Cd3(AsO4)2     = 3.000Cd+2     + 2.000AsO4-3
-     log_k   -32.620     
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic -3.262E+1 0E+0 0E+0 0E+0 0E+0
+Cd3(AsO4)2 = +3.000Cd+2     +2.000AsO4-3   
+      log_k       -32.62            
+      -analytic 	-32.62000E+0   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
 
 Cd3(PO4)2(s)
-Cd3(PO4)2     = 3.000Cd+2     - 4.000H+     + 2.000H2(PO4)-
-     log_k     8.970     
-     delta_h -206.960    #kJ/mol        
-     # Enthalpy of formation:           -2626        #kJ/mol        #01BEN/JEM
-     -analytic -2.72878E+1 0E+0 1.08103E+4 0E+0 0E+0
+Cd3(PO4)2 = +3.000Cd+2     -4.000H+       +2.000H2(PO4)- 
+      log_k       +8.97             
+      delta_h     -206.960  #kJ/mol 
+#     Enthalpy of formation: -2626.000 kJ/mol  01BEN/JEM
+      -analytic 	-27.28784E+0   00.00000E+0    10.81027E+3    00.00000E+0    00.00000E+0    
 
 Cd5(PO4)3Cl(cr)
-Cd5(PO4)3Cl     = 5.000Cd+2     - 6.000H+     + 1.000Cl-     + 3.000H2(PO4)-
-     log_k    12.670     
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 1.267E+1 0E+0 0E+0 0E+0 0E+0
+Cd5(PO4)3Cl = +5.000Cd+2     -6.000H+       +1.000Cl-      +3.000H2(PO4)- 
+      log_k       +12.67            
+      -analytic 	12.67000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
 
 Cd5(PO4)3OH(cr)
-Cd5(PO4)3OH     = 5.000Cd+2     - 7.000H+     + 3.000H2(PO4)-     + 1.000H2O
-     log_k    19.840     
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 1.984E+1 0E+0 0E+0 0E+0 0E+0
+Cd5(PO4)3OH = +5.000Cd+2     -7.000H+       +3.000H2(PO4)- +1.000H2O      
+      log_k       +19.84            
+      -analytic 	19.84000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
 
 CdB2O4(s)
-CdB2O4     = 1.000Cd+2     + 2.000B(OH)4-     - 4.000H2O
-     log_k    -8.640     #91BAL/NOR
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic -8.64E+0 0E+0 0E+0 0E+0 0E+0
+CdB2O4 = +1.000Cd+2     +2.000B(OH)4-  -4.000H2O      
+      log_k       -8.64             #91BAL/NOR
+      -analytic 	-86.40000E-1   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
 
 CdCl2(s)
-CdCl2     = 1.000Cd+2     + 2.000Cl-
-     log_k    -0.660     
-     delta_h  -18.580    #kJ/mol        
-     # Enthalpy of formation:           -391.5        #kJ/mol        #74NAU/RYZ
-     -analytic -3.91507E+0 0E+0 9.705E+2 0E+0 0E+0
+CdCl2 = +1.000Cd+2     +2.000Cl-      
+      log_k       -0.66             
+      delta_h     -18.580   #kJ/mol 
+#     Enthalpy of formation: -391.500  kJ/mol  74NAU/RYZ
+      -analytic 	-39.15076E-1   00.00000E+0    97.05010E+1    00.00000E+0    00.00000E+0    
 
 CdCl2:2.5H2O(s)
-CdCl2:2.5H2O     = 1.000Cd+2     + 2.000Cl-     + 2.500H2O
-     log_k    -1.900     
-     delta_h   7.285     #kJ/mol        
-     # Enthalpy of formation:           -1131.94        #kJ/mol        #82WAG/EVA
-     -analytic -6.23725E-1 0E+0 -3.80521E+2 0E+0 0E+0
+CdCl2:2.5H2O = +1.000Cd+2     +2.000Cl-      +2.500H2O      
+      log_k       -1.90             
+      delta_h     +7.285    #kJ/mol 
+#     Enthalpy of formation: -1131.940 kJ/mol  82WAG/EVA
+      -analytic 	-62.37228E-2   00.00000E+0    -38.05221E+1   00.00000E+0    00.00000E+0    
 
 CdCl2:H2O(cr)
-CdCl2:H2O     = 1.000Cd+2     + 2.000Cl-     + 1.000H2O
-     log_k    -1.690     
-     delta_h  -7.470     #kJ/mol        
-     # Enthalpy of formation:           -688.44        #kJ/mol        #82WAG/EVA
-     -analytic -2.99869E+0 0E+0 3.90185E+2 0E+0 0E+0
+CdCl2:H2O = +1.000Cd+2     +2.000Cl-      +1.000H2O      
+      log_k       -1.69             
+      delta_h     -7.470    #kJ/mol 
+#     Enthalpy of formation: -688.440  kJ/mol  82WAG/EVA
+      -analytic 	-29.98688E-1   00.00000E+0    39.01853E+1    00.00000E+0    00.00000E+0    
 
 CdO(s)
-CdO     = 1.000Cd+2     - 2.000H+     + 1.000H2O
-     log_k    15.100     
-     delta_h -103.400    #kJ/mol        
-     # Enthalpy of formation:           -258.35        #kJ/mol        #89COX/WAG
-     -analytic -3.01488E+0 0E+0 5.40095E+3 0E+0 0E+0
+CdO = +1.000Cd+2     -2.000H+       +1.000H2O      
+      log_k       +15.10            
+      delta_h     -103.400  #kJ/mol 
+#     Enthalpy of formation: -258.350  kJ/mol  89COX/WAG
+      -analytic 	-30.14902E-1   00.00000E+0    54.00958E+2    00.00000E+0    00.00000E+0    
 
 CdS(s)
-CdS     = 1.000Cd+2     - 1.000H+     + 1.000HS-
-     log_k   -14.820     #99WAN/TES
-     delta_h  56.570     #kJ/mol        
-     # Enthalpy of formation:           -148.79        #kJ/mol        #06DEO/NAV
-     -analytic -4.90938E+0 0E+0 -2.95485E+3 0E+0 0E+0
+CdS = +1.000Cd+2     -1.000H+       +1.000HS-      
+      log_k       -14.82            #99WAN/TES
+      delta_h     +56.570   #kJ/mol 
+#     Enthalpy of formation: -148.790  kJ/mol  06DEO/NAV
+      -analytic 	-49.09361E-1   00.00000E+0    -29.54857E+2   00.00000E+0    00.00000E+0    
 
 CdSiO3(cr)
-CdSiO3     = 1.000Cd+2     - 2.000H+     + 1.000H4(SiO4)     - 1.000H2O
-     log_k     7.790     
-     delta_h  -62.194    #kJ/mol        
-     # Enthalpy of formation:           -1189.09        #kJ/mol        #77BAR/KNA
-     -analytic -3.10591E+0 0E+0 3.24861E+3 0E+0 0E+0
+CdSiO3 = +1.000Cd+2     -2.000H+       +1.000H4(SiO4) -1.000H2O      
+      log_k       +7.79             
+      delta_h     -62.194   #kJ/mol 
+#     Enthalpy of formation: -1189.090 kJ/mol  77BAR/KNA
+      -analytic 	-31.05921E-1   00.00000E+0    32.48619E+2    00.00000E+0    00.00000E+0    
 
 Celadonite-Fe
-KFeAlSi4O10(OH)2     = 1.000K+     + 1.000Fe+2     + 1.000Al+3     - 6.000H+     + 4.000H4(SiO4)     - 4.000H2O
-     log_k    10.220     
-     delta_h -103.866    #kJ/mol        
-     # Enthalpy of formation:           -5478.13        #kJ/mol        #02
-     -analytic -7.97652E+0 0E+0 5.42529E+3 0E+0 0E+0
+KFeAlSi4O10(OH)2 = +1.000K+       +1.000Fe+2     +1.000Al+3     -6.000H+       +4.000H4(SiO4) -4.000H2O      
+      log_k       +6.45             
+      delta_h     -104.161  #kJ/mol 
+#     Enthalpy of formation: -5478.130 kJ/mol  02PAR/VID
+      -analytic 	-11.79822E+0   00.00000E+0    54.40708E+2    00.00000E+0    00.00000E+0    
+      -Vm       143.010
 
 Celadonite-Mg
-KMgAlSi4O10(OH)2     = 1.000Mg+2     + 1.000K+     + 1.000Al+3     - 6.000H+     + 4.000H4(SiO4)     - 4.000H2O
-     log_k    10.220     
-     delta_h -124.256    #kJ/mol        
-     # Enthalpy of formation:           -5834.74        #kJ/mol        #02PAR/VID
-     -analytic -1.15487E+1 0E+0 6.49033E+3 0E+0 0E+0
+KMgAlSi4O10(OH)2 = +1.000Mg+2     +1.000K+       +1.000Al+3     -6.000H+       +4.000H4(SiO4) -4.000H2O      
+      log_k       +10.20            
+      delta_h     -124.256  #kJ/mol 
+#     Enthalpy of formation: -5834.740 kJ/mol  02PAR/VID
+      -analytic 	-11.56872E+0   00.00000E+0    64.90343E+2    00.00000E+0    00.00000E+0    
+      -Vm       139.620
 
 Celestite
-Sr(SO4)     = 1.000Sr+2     + 1.000SO4-2
-     log_k    -6.620     #06BLA/IGN
-     delta_h  -2.451     #kJ/mol        
-     # Enthalpy of formation:           -1457.788        #kJ/mol        
-     -analytic -7.0494E+0 0E+0 1.28024E+2 0E+0 0E+0
+Sr(SO4) = +1.000Sr+2     +1.000SO4-2    
+      log_k       -6.62             #06BLA/IGN
+      delta_h     -2.451    #kJ/mol 
+#     Enthalpy of formation: -1457.789 kJ/mol  
+      -analytic 	-70.49397E-1   00.00000E+0    12.80246E+1    00.00000E+0    00.00000E+0    
+      -Vm       46.250
 
 Cerussite
-Pb(CO3)     = 1.000Pb+2     + 1.000CO3-2
-     log_k   -13.290     
-     delta_h  27.414     #kJ/mol        
-     # Enthalpy of formation:           -701.723        #kJ/mol        
-     -analytic -8.48728E+0 0E+0 -1.43193E+3 0E+0 0E+0
+Pb(CO3) = +1.000Pb+2     +1.000CO3-2    
+      log_k       -13.29            
+      delta_h     +27.425   #kJ/mol 
+#     Enthalpy of formation: -701.735  kJ/mol  
+      -analytic 	-84.85346E-1   00.00000E+0    -14.32508E+2   00.00000E+0    00.00000E+0    
 
 Chabazite
-CaAl2Si4O12:6H2O     = 1.000Ca+2     + 2.000Al+3     - 8.000H+     + 4.000H4(SiO4)     + 2.000H2O
-     log_k    11.540     
-     delta_h -209.796    #kJ/mol        
-     # Enthalpy of formation:           -7826.44        #kJ/mol        #09BLA
-     -analytic -2.52146E+1 0E+0 1.09584E+4 0E+0 0E+0
+CaAl2Si4O12:6H2O = +1.000Ca+2     +2.000Al+3     -8.000H+       +4.000H4(SiO4) +2.000H2O      
+      log_k       +11.52            
+      delta_h     -209.796  #kJ/mol 
+#     Enthalpy of formation: -7826.440 kJ/mol  09BLA
+      -analytic 	-25.23468E+0   00.00000E+0    10.95841E+3    00.00000E+0    00.00000E+0    
+      -Vm       251.160
+
+Chalcanthite
+CuSO4:5H2O = +1.000Cu+2     +1.000SO4-2    +5.000H2O      
+      log_k       -2.69             
+      delta_h     +6.108    #kJ/mol 
+#     Enthalpy of formation: -2279.696 kJ/mol  
+      -analytic 	-16.19924E-1   00.00000E+0    -31.90431E+1   00.00000E+0    00.00000E+0    
+
+Chalcocite
+Cu2S = +2.000Cu+      -1.000H+       +1.000HS-      
+      log_k       -34.02            #94THO/HEL
+      delta_h     +204.317  #kJ/mol 
+#     Enthalpy of formation: -79.440   kJ/mol  
+      -analytic 	17.74802E-1    00.00000E+0    -10.67222E+3   00.00000E+0    00.00000E+0    
+
+Chalcocyanite
+CuSO4 = +1.000Cu+2     +1.000SO4-2    
+      log_k       +2.94             
+      delta_h     -73.025   #kJ/mol 
+#     Enthalpy of formation: -771.415  kJ/mol  
+      -analytic 	-98.53431E-1   00.00000E+0    38.14361E+2    00.00000E+0    00.00000E+0    
 
 Chamosite
-Fe5Al2Si3O10(OH)8     = 5.000Fe+2     + 2.000Al+3     - 16.000H+     + 3.000H4(SiO4)     + 6.000H2O
-     log_k    47.600     
-     delta_h -504.512    #kJ/mol        
-     # Enthalpy of formation:           -7120.85        #kJ/mol        #05VID/PAR
-     -analytic -4.07866E+1 0E+0 2.63525E+4 0E+0 0E+0
+Fe5Al2Si3O10(OH)8 = +5.000Fe+2     +2.000Al+3     -16.000H+      +3.000H4(SiO4) +6.000H2O      
+      log_k       +47.68            
+      delta_h     -505.987  #kJ/mol 
+#     Enthalpy of formation: -7120.850 kJ/mol  05VID/PAR
+      -analytic 	-40.96512E+0   00.00000E+0    26.42954E+3    00.00000E+0    00.00000E+0    
+      -Vm       215.880
 
 Chloroapatite
-Ca5Cl(PO4)3      = 5.000Ca+2     - 6.000H+     + 1.000Cl-     + 3.000H2(PO4)-
-     log_k     5.210     #68VAL/KOG
-     delta_h -132.541    #kJ/mol        
-     # Enthalpy of formation:           -6657.339        #kJ/mol        
-     -analytic -1.80102E+1 0E+0 6.92309E+3 0E+0 0E+0
+Ca5Cl(PO4)3  = +5.000Ca+2     -6.000H+       +1.000Cl-      +3.000H2(PO4)- 
+      log_k       +5.21             #68VAL/KOG
+      delta_h     -132.541  #kJ/mol 
+#     Enthalpy of formation: -6657.337 kJ/mol  
+      -analytic 	-18.01019E+0   00.00000E+0    69.23099E+2    00.00000E+0    00.00000E+0    
 
 Chromite
-FeCr2O4     = 1.000Fe+2     - 8.000H+     + 2.000Cr+3     + 4.000H2O
-     log_k    15.120     
-     delta_h -268.820    #kJ/mol        
-     # Enthalpy of formation:           -1445.5        #kJ/mol        #95ROB/HEM
-     -analytic -3.19752E+1 0E+0 1.40414E+4 0E+0 0E+0
+FeCr2O4 = +1.000Fe+2     -8.000H+       +2.000Cr+3     +4.000H2O      
+      log_k       +15.14            
+      delta_h     -269.115  #kJ/mol 
+#     Enthalpy of formation: -1445.500 kJ/mol  95ROB/HEM
+      -analytic 	-32.00692E+0   00.00000E+0    14.05686E+3    00.00000E+0    00.00000E+0    
+
+Chukanovite
+Fe2(OH)2CO3 = +2.000Fe+2     -2.000H+       +1.000CO3-2    +2.000H2O      
+      log_k       +2.97             
+      -analytic 	29.70000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
+Cinnabar
+HgS = -1.000H+       +1.000HS-      +1.000Hg+2     
+      log_k       -39.18            
+      delta_h     +208.210  #kJ/mol 
+#     Enthalpy of formation: -54.300   kJ/mol  95ROB/HEM
+      -analytic 	-27.03174E-1   00.00000E+0    -10.87557E+3   00.00000E+0    00.00000E+0    
 
 Clarkeite
-Na(UO2)O(OH)     = 1.000Na+     + 1.000UO2+2     - 3.000H+     + 2.000H2O
-     log_k     9.400     #08GOR/FEI
-     delta_h -106.300    #kJ/mol        
-     # Enthalpy of formation:           -1724.7        #kJ/mol        #06KUB/HEL
-     -analytic -9.22293E+0 0E+0 5.55243E+3 0E+0 0E+0
+Na(UO2)O(OH) = +1.000Na+      +1.000UO2+2    -3.000H+       +2.000H2O      
+      log_k       +9.40             #08GOR/FEI
+      delta_h     -106.300  #kJ/mol 
+#     Enthalpy of formation: -1724.700 kJ/mol  06KUB/HEL
+      -analytic 	-92.22961E-1   00.00000E+0    55.52436E+2    00.00000E+0    00.00000E+0    
 
 Claudetite
-As2O3     = - 3.000H2O     + 2.000H3(AsO3)
-     log_k    -1.460     
-     delta_h  28.240     #kJ/mol        
-     # Enthalpy of formation:           -655.15        #kJ/mol        
-     -analytic 3.48743E+0 0E+0 -1.47508E+3 0E+0 0E+0
+As2O3 = -3.000H2O      +2.000H3(AsO3) 
+      log_k       -1.46             
+      delta_h     +28.238   #kJ/mol 
+#     Enthalpy of formation: -655.150  kJ/mol  
+      -analytic 	34.87085E-1    00.00000E+0    -14.74973E+2   00.00000E+0    00.00000E+0    
 
 Clausthalite
-PbSe     = 1.000Pb+2     - 1.000H+     + 1.000HSe-
-     log_k   -20.530     
-     delta_h  113.720    #kJ/mol        
-     # Enthalpy of formation:           -98.5        #kJ/mol        #05OLI/NOL
-     -analytic -6.0714E-1 0E+0 -5.94E+3 0E+0 0E+0
+PbSe = +1.000Pb+2     -1.000H+       +1.000HSe-     
+      log_k       -20.53            
+      delta_h     +113.720  #kJ/mol 
+#     Enthalpy of formation: -98.500   kJ/mol  05OLI/NOL
+      -analytic 	-60.71112E-2   00.00000E+0    -59.40009E+2   00.00000E+0    00.00000E+0    
 
 Clinochlore
-Mg5Al2Si3O10(OH)8     = 5.000Mg+2     + 2.000Al+3     - 16.000H+     + 3.000H4(SiO4)     + 6.000H2O
-     log_k    61.720     
-     delta_h -600.772    #kJ/mol        
-     # Enthalpy of formation:           -8909.59        #kJ/mol        #05VID/PAR
-     -analytic -4.35306E+1 0E+0 3.13805E+4 0E+0 0E+0
+Mg5Al2Si3O10(OH)8 = +5.000Mg+2     +2.000Al+3     -16.000H+      +3.000H4(SiO4) +6.000H2O      
+      log_k       +61.68            
+      delta_h     -600.772  #kJ/mol 
+#     Enthalpy of formation: -8909.590 kJ/mol  05VID/PAR
+      -analytic 	-43.57074E+0   00.00000E+0    31.38051E+3    00.00000E+0    00.00000E+0    
+      -Vm       211.470
 
 Clinoptilolite_Ca
-Ca0.55(Si4.9Al1.1)O12:3.9H2O     = 0.550Ca+2     + 1.100Al+3     - 4.400H+     + 4.900H4(SiO4)     - 3.700H2O
-     log_k    -2.350     #09BLA
-     delta_h  -68.512    #kJ/mol        
-     # Enthalpy of formation:           -6924.658        #kJ/mol        
-     -analytic -1.43528E+1 0E+0 3.57863E+3 0E+0 0E+0
+Ca0.55(Si4.9Al1.1)O12:3.9H2O = +0.550Ca+2     +1.100Al+3     -4.400H+       +4.900H4(SiO4) -3.700H2O      
+      log_k       -2.35             #09BLA
+      delta_h     -68.491   #kJ/mol 
+#     Enthalpy of formation: -6924.681 kJ/mol  
+      -analytic 	-14.34911E+0   00.00000E+0    35.77534E+2    00.00000E+0    00.00000E+0    
+      -Vm       209.660
 
 Clinoptilolite_K
-K1.1(Si4.9Al1.1)O12:2.7H2O     = 1.100K+     + 1.100Al+3     - 4.400H+     + 4.900H4(SiO4)     - 4.900H2O
-     log_k    -1.230     #09BLA
-     delta_h  -60.128    #kJ/mol        
-     # Enthalpy of formation:           -6568.749        #kJ/mol        
-     -analytic -1.1764E+1 0E+0 3.1407E+3 0E+0 0E+0
+K1.1(Si4.9Al1.1)O12:2.7H2O = +1.100K+       +1.100Al+3     -4.400H+       +4.900H4(SiO4) -4.900H2O      
+      log_k       -1.23             #09BLA
+      delta_h     -60.121   #kJ/mol 
+#     Enthalpy of formation: -6568.760 kJ/mol  
+      -analytic 	-11.76275E+0   00.00000E+0    31.40339E+2    00.00000E+0    00.00000E+0    
+      -Vm       210.730
 
 Clinoptilolite_Na
-Na1.1(Si4.9Al1.1)O12:3.5H2O     = 1.100Na+     + 1.100Al+3     - 4.400H+     + 4.900H4(SiO4)     - 4.100H2O
-     log_k    -0.090     #09BLA
-     delta_h  -62.470    #kJ/mol        
-     # Enthalpy of formation:           -6782.091        #kJ/mol        
-     -analytic -1.10343E+1 0E+0 3.26303E+3 0E+0 0E+0
-
-Cm(CO3)(OH)(cr)
-Cm(CO3)(OH)     = - 1.000H+     + 1.000CO3-2     + 1.000Cm+3     + 1.000H2O
-     log_k   -10.340     #estimated by correlation with Ln(III) and An(III)
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic -1.034E+1 0E+0 0E+0 0E+0 0E+0
-
-Cm(CO3)(OH):0.5H2O(s)
-Cm(CO3)(OH):0.5H2O     = - 1.000H+     + 1.000CO3-2     + 1.000Cm+3     + 1.500H2O
-     log_k    -7.780     #estimated by correlation with Ln(III) and An(III)
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic -7.78E+0 0E+0 0E+0 0E+0 0E+0
-
-Cm(OH)3(am)
-Cm(OH)3     = - 3.000H+     + 1.000Cm+3     + 3.000H2O
-     log_k    17.900     #estimated from ionic radii
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 1.79E+1 0E+0 0E+0 0E+0 0E+0
-
-Cm(OH)3(cr)
-Cm(OH)3     = - 3.000H+     + 1.000Cm+3     + 3.000H2O
-     log_k    15.600     #estimated from ionic radii
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 1.56E+1 0E+0 0E+0 0E+0 0E+0
-
-Cm(PO4):xH2O(s)
-Cm(PO4)     = - 2.000H+     + 1.000H2(PO4)-     + 1.000Cm+3
-     log_k    -4.970     #estimated by correlation with Ln(III)
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic -4.97E+0 0E+0 0E+0 0E+0 0E+0
+Na1.1(Si4.9Al1.1)O12:3.5H2O = +1.100Na+      +1.100Al+3     -4.400H+       +4.900H4(SiO4) -4.100H2O      
+      log_k       -0.09             #09BLA
+      delta_h     -62.460   #kJ/mol 
+#     Enthalpy of formation: -6782.105 kJ/mol  
+      -analytic 	-11.03252E+0   00.00000E+0    32.62513E+2    00.00000E+0    00.00000E+0    
+      -Vm       214.780
 
 Cm(cr)
-Cm     = 1.000Cm+3     + 1.500H2O     - 3.000H+     - 0.750O2
-     log_k   168.795     #01KON2
-     delta_h -1034.645   #kJ/mol        
-     # Enthalpy of formation:           0        #kJ/mol        
-     -analytic -1.24667E+1 0E+0 5.40432E+4 0E+0 0E+0
+Cm = +3.000e-       +1.000Cm+3     
+      log_k       +104.31           
+      delta_h     -615.000  #kJ/mol 
+#     Enthalpy of formation: +0.000    kJ/mol  01KON2
+      -analytic 	-34.33375E-1   00.00000E+0    32.12369E+3    00.00000E+0    00.00000E+0    
 
-Cm2(CO3)3(am)
-Cm2(CO3)3     = 3.000CO3-2     + 2.000Cm+3
-     log_k   -33.900     #estimated in analogy wiht Ln(III) and Am(III)
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic -3.39E+1 0E+0 0E+0 0E+0 0E+0
+Cm(OH)3(am)
+Cm(OH)3 = -3.000H+       +1.000Cm+3     +3.000H2O      
+      log_k       +17.80            #Estimated by correlation with An(III) in function of ionic radii.
+      -analytic 	17.80000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
+Cm(OH)3(cr)
+Cm(OH)3 = -3.000H+       +1.000Cm+3     +3.000H2O      
+      log_k       +15.67            #estimated from ionic radii
+      -analytic 	15.67000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
+Cm(PO4):0.5H2O(am)
+Cm(PO4):0.5H2O = -2.000H+       +1.000H2(PO4)- +1.000Cm+3     +0.500H2O      
+      log_k       -4.97             #estimated by correlation with Ln(III)
+      -analytic 	-49.70000E-1   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
+Cm2(CO3)3(s)
+Cm2(CO3)3 = +3.000CO3-2    +2.000Cm+3     
+      log_k       -34.30            #Estimated by correlation with An(III).
+      -analytic 	-34.30000E+0   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
 
 Cm2O3(cr)
-Cm2O3     = - 6.000H+     + 2.000Cm+3     + 3.000H2O
-     log_k    53.100     
-     delta_h -403.490    #kJ/mol        
-     # Enthalpy of formation:           -1684        #kJ/mol        #01KON2
-     -analytic -1.75883E+1 0E+0 2.10757E+4 0E+0 0E+0
+Cm2O3 = -6.000H+       +2.000Cm+3     +3.000H2O      
+      log_k       +52.97            
+      delta_h     -403.490  #kJ/mol 
+#     Enthalpy of formation: -1684.000 kJ/mol  01KON2
+      -analytic 	-17.71841E+0   00.00000E+0    21.07575E+3    00.00000E+0    00.00000E+0    
 
 CmCl3(cr)
-CmCl3     = 3.000Cl-     + 1.000Cm+3
-     log_k    15.070     
-     delta_h -141.840    #kJ/mol        
-     # Enthalpy of formation:           -974.4        #kJ/mol        #85BAR/PAR
-     -analytic -9.77926E+0 0E+0 7.40881E+3 0E+0 0E+0
+CmCl3 = +3.000Cl-      +1.000Cm+3     
+      log_k       +15.07            
+      delta_h     -141.840  #kJ/mol 
+#     Enthalpy of formation: -974.400  kJ/mol  85BAR/PAR
+      -analytic 	-97.79301E-1   00.00000E+0    74.08819E+2    00.00000E+0    00.00000E+0    
+
+CmCO3OH(cr)
+Cm(CO3)(OH) = -1.000H+       +1.000CO3-2    +1.000Cm+3     +1.000H2O      
+      log_k       -10.34            #Estimation. Correlation with An(III).
+      -analytic 	-10.34000E+0   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
+CmCO3OH(s)
+CmOHCO3 = -1.000H+       +1.000CO3-2    +1.000Cm+3     +1.000H2O      
+      log_k       -6.15             #Estimated using the data for AmCO3OH(s).
+      -analytic 	-61.50000E-1   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
+CmCO3OH:0.5H2O(s)
+Cm(CO3)(OH):0.5H2O = -1.000H+       +1.000CO3-2    +1.000Cm+3     +1.500H2O      
+      log_k       -7.72             #Estimated by correlation with An(III) in function of ionic radii.
+      -analytic 	-77.20000E-1   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
 
 CmF3(cr)
-CmF3     = 3.000F-     + 1.000Cm+3
-     log_k   -13.160     
-     delta_h  -32.036    #kJ/mol        
-     # Enthalpy of formation:           -1589.014        #kJ/mol        #estimated by 97SVE/SHO equation
-     -analytic -1.87725E+1 0E+0 1.67335E+3 0E+0 0E+0
+CmF3 = +3.000F-       +1.000Cm+3     
+      log_k       -13.16            
+      delta_h     -32.036   #kJ/mol 
+#     Enthalpy of formation: -1589.014 kJ/mol  estimated by 97SVE/SHO equation
+      -analytic 	-18.77247E+0   00.00000E+0    16.73357E+2    00.00000E+0    00.00000E+0    
 
 CmOCl(cr)
-CmOCl     = - 2.000H+     + 1.000Cl-     + 1.000Cm+3     + 1.000H2O
-     log_k     9.490     
-     delta_h -104.710    #kJ/mol        
-     # Enthalpy of formation:           -963.2        #kJ/mol        #85BAR/PAR
-     -analytic -8.85438E+0 0E+0 5.46938E+3 0E+0 0E+0
-
-CmOHCO3(am)
-CmOHCO3     = - 1.000H+     + 1.000CO3-2     + 1.000Cm+3     + 1.000H2O
-     log_k    -6.120     #estimated in anlogy with Ln(III) and Am(III)
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic -6.12E+0 0E+0 0E+0 0E+0 0E+0
-
-Co(FeO2)2(alpha)
-Co(FeO2)2     = 2.000Fe+3     + 1.000Co+2     - 8.000H+     + 4.000H2O
-     log_k     0.770     
-     delta_h -159.200    #kJ/mol        
-     # Enthalpy of formation:           -1139.72        #kJ/mol        #74NAU/RYZ
-     -analytic -2.71206E+1 0E+0 8.31558E+3 0E+0 0E+0
-
-Co(OH)2(s,blue)
-Co(OH)2     = 1.000Co+2     - 2.000H+     + 2.000H2O
-     log_k    13.800     #98PLY/ZHA1
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 1.38E+1 0E+0 0E+0 0E+0 0E+0
-
-Co(OH)2(s,rose1)
-Co(OH)2     = 1.000Co+2     - 2.000H+     + 2.000H2O
-     log_k    12.200     #98PLY/ZHA1
-     delta_h  -88.460    #kJ/mol        
-     # Enthalpy of formation:           -540.8        #kJ/mol        #98PLY/ZHA1
-     -analytic -3.2975E+0 0E+0 4.62058E+3 0E+0 0E+0
-
-Co(OH)2(s,rose2)
-Co(OH)2     = 1.000Co+2     - 2.000H+     + 2.000H2O
-     log_k    13.200     #98PLY/ZHA1
-     delta_h  -93.560    #kJ/mol        
-     # Enthalpy of formation:           -535.7        #kJ/mol        #98PLY/ZHA1
-     -analytic -3.19098E+0 0E+0 4.88697E+3 0E+0 0E+0
-
-Co(SeO3):2H2O(s)
-Co(SeO3):2H2O     = 1.000Co+2     + 1.000SeO3-2     + 2.000H2O
-     log_k    -7.900     #05OLI/NOL
-     delta_h  -20.860    #kJ/mol        
-     # Enthalpy of formation:           -1115.56        #kJ/mol        #05OLI/NOL
-     -analytic -1.15545E+1 0E+0 1.08959E+3 0E+0 0E+0
-
-Co(SeO4):6H2O(s)
-Co(SeO4):6H2O     = 1.000Co+2     + 1.000SeO4-2     + 6.000H2O
-     log_k    -1.760     #05OLI/NOL
-     delta_h  -3.299     #kJ/mol        
-     # Enthalpy of formation:           -2372.781        #kJ/mol        
-     -analytic -2.33796E+0 0E+0 1.72319E+2 0E+0 0E+0
+CmOCl = -2.000H+       +1.000Cl-      +1.000Cm+3     +1.000H2O      
+      log_k       +9.49             
+      delta_h     -104.710  #kJ/mol 
+#     Enthalpy of formation: -963.200  kJ/mol  85BAR/PAR
+      -analytic 	-88.54405E-1   00.00000E+0    54.69384E+2    00.00000E+0    00.00000E+0    
 
 Co(cr)
-Co     = 1.000Co+2     + 1.000H2O     - 2.000H+     - 0.500O2
-     log_k    52.730     
-     delta_h -337.363    #kJ/mol        
-     # Enthalpy of formation:           0        #kJ/mol        
-     -analytic -6.37337E+0 0E+0 1.76217E+4 0E+0 0E+0
+Co = +1.000Co+2     +2.000e-       
+      log_k       +9.74             
+      delta_h     -57.600   #kJ/mol 
+#     Enthalpy of formation: +0.000    kJ/mol  87FER
+      -analytic 	-35.10868E-2   00.00000E+0    30.08658E+2    00.00000E+0    00.00000E+0    
+
+Co(FeO2)2(alpha)
+Co(FeO2)2 = +2.000Fe+3     +1.000Co+2     -8.000H+       +4.000H2O      
+      log_k       +0.73             
+      delta_h     -161.312  #kJ/mol 
+#     Enthalpy of formation: -1139.720 kJ/mol  74NAU/RYZ
+      -analytic 	-27.53065E+0   00.00000E+0    84.25913E+2    00.00000E+0    00.00000E+0    
+
+Co(OH)2(s,blue)
+Co(OH)2 = +1.000Co+2     -2.000H+       +2.000H2O      
+      log_k       +13.80            #98PLY/ZHA1; Uncertainty by analogy with Co(OH)2(s,rose1). 
+      -analytic 	13.80000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
+Co(OH)2(s,rose1)
+Co(OH)2 = +1.000Co+2     -2.000H+       +2.000H2O      
+      log_k       +12.20            #98PLY/ZHA1
+      delta_h     -88.460   #kJ/mol 
+#     Enthalpy of formation: -540.800  kJ/mol  98PLY/ZHA1
+      -analytic 	-32.97527E-1   00.00000E+0    46.20588E+2    00.00000E+0    00.00000E+0    
+
+Co(OH)2(s,rose2)
+Co(OH)2 = +1.000Co+2     -2.000H+       +2.000H2O      
+      log_k       +13.20            #98PLY/ZHA1; Uncertainty by analogy with Co(OH)2(s,rose1).
+      delta_h     -93.560   #kJ/mol 
+#     Enthalpy of formation: -535.700  kJ/mol  98PLY/ZHA1
+      -analytic 	-31.91008E-1   00.00000E+0    48.86979E+2    00.00000E+0    00.00000E+0    
+
+Co(SeO3):2H2O(s)
+Co(SeO3):2H2O = +1.000Co+2     +1.000SeO3-2   +2.000H2O      
+      log_k       -7.90             #05OLI/NOL
+      delta_h     -20.860   #kJ/mol 
+#     Enthalpy of formation: -1115.560 kJ/mol  05OLI/NOL
+      -analytic 	-11.55452E+0   00.00000E+0    10.89594E+2    00.00000E+0    00.00000E+0    
+
+Co(SeO4):6H2O(s)
+Co(SeO4):6H2O = +1.000Co+2     +1.000SeO4-2   +6.000H2O      
+      log_k       -1.76             #05OLI/NOL
+      delta_h     -3.400    #kJ/mol 
+#     Enthalpy of formation: -2372.678 kJ/mol  
+      -analytic 	-23.55654E-1   00.00000E+0    17.75944E+1    00.00000E+0    00.00000E+0    
 
 Co0.84Se(cr)
-Co0.84Se     = 0.840Co+2     - 0.680H+     + 1.000HSe-     - 0.160H2O     + 0.080O2
-     log_k   -16.178     
-     delta_h  66.078     #kJ/mol        
-     # Enthalpy of formation:           -55.4        #kJ/mol        #05OLI/NOL
-     -analytic -4.60203E+0 0E+0 -3.45149E+3 0E+0 0E+0
+Co0.84Se = +0.840Co+2     -1.000H+       -0.320e-       +1.000HSe-     
+      log_k       -9.30             
+      delta_h     +21.316   #kJ/mol 
+#     Enthalpy of formation: -55.400   kJ/mol  05OLI/NOL
+      -analytic 	-55.65597E-1   00.00000E+0    -11.13412E+2   00.00000E+0    00.00000E+0    
 
 Co2SiO4(s)
-Co2SiO4     = 2.000Co+2     - 4.000H+     + 1.000H4(SiO4)
-     log_k     7.350     
-     delta_h  -99.394    #kJ/mol        
-     # Enthalpy of formation:           -1477        #kJ/mol        #82WAG/EVA
-     -analytic -1.00631E+1 0E+0 5.1917E+3 0E+0 0E+0
+Co2SiO4 = +2.000Co+2     -4.000H+       +1.000H4(SiO4) 
+      log_k       +7.35             
+      delta_h     -99.394   #kJ/mol 
+#     Enthalpy of formation: -1477.000 kJ/mol  82WAG/EVA
+      -analytic 	-10.06308E+0   00.00000E+0    51.91710E+2    00.00000E+0    00.00000E+0    
 
 Co3(AsO4)2(s)
-Co3(AsO4)2     = 3.000Co+2     + 2.000AsO4-3
-     log_k   -27.560     
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic -2.756E+1 0E+0 0E+0 0E+0 0E+0
+Co3(AsO4)2 = +3.000Co+2     +2.000AsO4-3   
+      log_k       -27.56            
+      -analytic 	-27.56000E+0   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
 
 Co3(PO4)2(s)
-Co3(PO4)2     = 3.000Co+2     - 4.000H+     + 2.000H2(PO4)-
-     log_k     4.360     #84VIE/TAR
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 4.36E+0 0E+0 0E+0 0E+0 0E+0
+Co3(PO4)2 = +3.000Co+2     -4.000H+       +2.000H2(PO4)- 
+      log_k       +4.36             #84VIE/TAR
+      -analytic 	43.60000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
 
 Co3O4(s)
-Co3O4     = 3.000Co+2     - 6.000H+     + 3.000H2O     + 0.500O2
-     log_k    11.870     
-     delta_h -117.537    #kJ/mol        
-     # Enthalpy of formation:           -918.8        #kJ/mol        #95ROB/HEM
-     -analytic -8.72157E+0 0E+0 6.13938E+3 0E+0 0E+0
+Co3O4 = +3.000Co+2     -8.000H+       -2.000e-       +4.000H2O      
+      log_k       +54.86            
+      delta_h     -397.320  #kJ/mol 
+#     Enthalpy of formation: -918.800  kJ/mol  95ROB/HEM
+      -analytic 	-14.74748E+0   00.00000E+0    20.75347E+3    00.00000E+0    00.00000E+0    
 
 CoCl2(s)
-CoCl2     = 1.000Co+2     + 2.000Cl-
-     log_k     8.470     
-     delta_h  -79.220    #kJ/mol        
-     # Enthalpy of formation:           -312.54        #kJ/mol        #98CHA
-     -analytic -5.40873E+0 0E+0 4.13794E+3 0E+0 0E+0
+CoCl2 = +1.000Co+2     +2.000Cl-      
+      log_k       +8.47             
+      delta_h     -79.220   #kJ/mol 
+#     Enthalpy of formation: -312.540  kJ/mol  98CHA
+      -analytic 	-54.08748E-1   00.00000E+0    41.37949E+2    00.00000E+0    00.00000E+0    
 
 CoCl2:6H2O(s)
-CoCl2:6H2O     = 1.000Co+2     + 2.000Cl-     + 6.000H2O
-     log_k     2.540     #97MAR/SMI
-     delta_h   8.060     #kJ/mol        #97MAR/SMI
-     # Enthalpy of formation:           -2114.8        #kJ/mol        
-     -analytic 3.95205E+0 0E+0 -4.21003E+2 0E+0 0E+0
+CoCl2:6H2O = +1.000Co+2     +2.000Cl-      +6.000H2O      
+      log_k       +2.54             #97MAR/SMI
+      delta_h     +8.060    #kJ/mol 97MAR/SMI
+#     Enthalpy of formation: -2114.800 kJ/mol  
+      -analytic 	39.52051E-1    00.00000E+0    -42.10031E+1   00.00000E+0    00.00000E+0    
 
 CoF2(s)
-CoF2     = 1.000Co+2     + 2.000F-
-     log_k    -1.390     
-     delta_h  -56.770    #kJ/mol        
-     # Enthalpy of formation:           -671.53        #kJ/mol        #98CHA
-     -analytic -1.13357E+1 0E+0 2.9653E+3 0E+0 0E+0
-
-CoHPO4(s)
-CoHPO4     = 1.000Co+2     - 1.000H+     + 1.000H2(PO4)-
-     log_k     0.490     #84VIE/TAR
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 4.9E-1 0E+0 0E+0 0E+0 0E+0
-
-CoO(s)
-CoO     = 1.000Co+2     - 2.000H+     + 1.000H2O
-     log_k    13.770     
-     delta_h -105.530    #kJ/mol        
-     # Enthalpy of formation:           -237.9        #kJ/mol        #95ROB/HEM
-     -analytic -4.71804E+0 0E+0 5.51221E+3 0E+0 0E+0
-
-CoS(alpha)
-CoS     = 1.000Co+2     - 1.000H+     + 1.000HS-
-     log_k    -7.440     #90DYR/KRE
-     delta_h  11.836     #kJ/mol        
-     # Enthalpy of formation:           -85.736        #kJ/mol        
-     -analytic -5.36642E+0 0E+0 -6.18236E+2 0E+0 0E+0
-
-CoS(beta)
-CoS     = 1.000Co+2     - 1.000H+     + 1.000HS-
-     log_k   -11.070     #90DYR/KRE
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic -1.107E+1 0E+0 0E+0 0E+0 0E+0
-
-CoSO4(s)
-CoSO4     = 1.000Co+2     + 1.000SO4-2
-     log_k     3.010     
-     delta_h  -78.680    #kJ/mol        
-     # Enthalpy of formation:           -888.26        #kJ/mol        #98CHA
-     -analytic -1.07741E+1 0E+0 4.10974E+3 0E+0 0E+0
-
-CoSO4:6H2O(s)
-CoSO4:6H2O     = 1.000Co+2     + 1.000SO4-2     + 6.000H2O
-     log_k    -2.200     
-     delta_h   1.570     #kJ/mol        
-     # Enthalpy of formation:           -2683.49        #kJ/mol        #74NAU/RYZ
-     -analytic -1.92495E+0 0E+0 -8.20067E+1 0E+0 0E+0
-
-CoSO4:H2O(s)
-CoSO4:H2O     = 1.000Co+2     + 1.000SO4-2     + 1.000H2O
-     log_k    -1.050     
-     delta_h  -52.050    #kJ/mol        
-     # Enthalpy of formation:           -1200.72        #kJ/mol        #74NAU/RYZ
-     -analytic -1.01688E+1 0E+0 2.71876E+3 0E+0 0E+0
-
-CoSe2(cr)
-CoSe2     = 1.000Co+2     + 2.000HSe-     - 1.000H2O     + 0.500O2
-     log_k   -66.080     
-     delta_h  356.263    #kJ/mol        
-     # Enthalpy of formation:           -105.5        #kJ/mol        #05OLI/NOL
-     -analytic -3.66549E+0 0E+0 -1.86089E+4 0E+0 0E+0
+CoF2 = +1.000Co+2     +2.000F-       
+      log_k       -1.39             
+      delta_h     -56.770   #kJ/mol 
+#     Enthalpy of formation: -671.530  kJ/mol  98CHA
+      -analytic 	-11.33568E+0   00.00000E+0    29.65304E+2    00.00000E+0    00.00000E+0    
 
 Coffinite
-U(SiO4)     = 1.000U+4     - 4.000H+     + 1.000H4(SiO4)
-     log_k    -7.800     
-     delta_h  -61.070    #kJ/mol        
-     # Enthalpy of formation:           -1991.326        #kJ/mol        
-     -analytic -1.8499E+1 0E+0 3.1899E+3 0E+0 0E+0
+U(SiO4) = +1.000U+4      -4.000H+       +1.000H4(SiO4) 
+      log_k       -4.47             
+      delta_h     -78.577   #kJ/mol 
+#     Enthalpy of formation: -1973.817 kJ/mol  
+      -analytic 	-18.23610E+0   00.00000E+0    41.04363E+2    00.00000E+0    00.00000E+0    
 
-Coffinite(am)
-U(SiO4)      = 1.000U+4     - 4.000H+     + 1.000H4(SiO4)
-     log_k    -1.500     #Estimation based on NEA Guidelines
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic -1.5E+0 0E+0 0E+0 0E+0 0E+0
+CoHPO4(s)
+CoHPO4 = +1.000Co+2     -1.000H+       +1.000H2(PO4)- 
+      log_k       +0.49             #84VIE/TAR
+      -analytic 	49.00000E-2    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
 
 Compreignacite
-K2(UO2)6O4(OH)6:7H2O     = 2.000K+     + 6.000UO2+2     - 14.000H+     + 17.000H2O
-     log_k    35.800     #08GOR/FEI
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 3.58E+1 0E+0 0E+0 0E+0 0E+0
+K2(UO2)6O4(OH)6:7H2O = +2.000K+       +6.000UO2+2    -14.000H+      +17.000H2O     
+      log_k       +35.80            #08GOR/FEI
+      -analytic 	35.80000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
+CoO(s)
+CoO = +1.000Co+2     -2.000H+       +1.000H2O      
+      log_k       +13.77            
+      delta_h     -105.530  #kJ/mol 
+#     Enthalpy of formation: -237.900  kJ/mol  95ROB/HEM
+      -analytic 	-47.18062E-1   00.00000E+0    55.12216E+2    00.00000E+0    00.00000E+0    
 
 Corundum
-Al2O3     = 2.000Al+3     - 6.000H+     + 3.000H2O
-     log_k    18.300     
-     delta_h -258.590    #kJ/mol        
-     # Enthalpy of formation:           -1675.7        #kJ/mol        #89COX/WAG
-     -analytic -2.7003E+1 0E+0 1.35071E+4 0E+0 0E+0
+Al2O3 = +2.000Al+3     -6.000H+       +3.000H2O      
+      log_k       +18.30            
+      delta_h     -258.590  #kJ/mol 
+#     Enthalpy of formation: -1675.700 kJ/mol  89COX/WAG
+      -analytic 	-27.00302E+0   00.00000E+0    13.50710E+3    00.00000E+0    00.00000E+0    
+
+CoS(alpha)
+CoS = +1.000Co+2     -1.000H+       +1.000HS-      
+      log_k       -7.44             #90DYR/KRE
+      delta_h     +11.836   #kJ/mol 
+#     Enthalpy of formation: -85.735   kJ/mol  
+      -analytic 	-53.66422E-1   00.00000E+0    -61.82373E+1   00.00000E+0    00.00000E+0    
+
+CoS(beta)
+CoS = +1.000Co+2     -1.000H+       +1.000HS-      
+      log_k       -11.07            #90DYR/KRE
+      -analytic 	-11.07000E+0   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
+CoSe2(cr)
+CoSe2 = +1.000Co+2     -2.000H+       -2.000e-       +2.000HSe-     
+      log_k       -23.09            
+      delta_h     +76.500   #kJ/mol 
+#     Enthalpy of formation: -105.500  kJ/mol  05OLI/NOL
+      -analytic 	-96.87775E-1   00.00000E+0    -39.95873E+2   00.00000E+0    00.00000E+0    
+
+CoSO4(s)
+CoSO4 = +1.000Co+2     +1.000SO4-2    
+      log_k       +3.01             
+      delta_h     -78.680   #kJ/mol 
+#     Enthalpy of formation: -888.260  kJ/mol  98CHA
+      -analytic 	-10.77414E+0   00.00000E+0    41.09743E+2    00.00000E+0    00.00000E+0    
+
+CoSO4:6H2O(s)
+CoSO4:6H2O = +1.000Co+2     +1.000SO4-2    +6.000H2O      
+      log_k       -2.20             
+      delta_h     +1.570    #kJ/mol 
+#     Enthalpy of formation: -2683.490 kJ/mol  74NAU/RYZ
+      -analytic 	-19.24948E-1   00.00000E+0    -82.00681E+0   00.00000E+0    00.00000E+0    
+
+CoSO4:H2O(s)
+CoSO4:H2O = +1.000Co+2     +1.000SO4-2    +1.000H2O      
+      log_k       -1.05             
+      delta_h     -52.050   #kJ/mol 
+#     Enthalpy of formation: -1200.720 kJ/mol  74NAU/RYZ
+      -analytic 	-10.16877E+0   00.00000E+0    27.18761E+2    00.00000E+0    00.00000E+0    
 
 Cotunnite
-PbCl2     = 1.000Pb+2     + 2.000Cl-
-     log_k    -4.810     
-     delta_h  26.160     #kJ/mol        
-     # Enthalpy of formation:           -359.4        #kJ/mol        #98CHA
-     -analytic -2.26971E-1 0E+0 -1.36643E+3 0E+0 0E+0
+PbCl2 = +1.000Pb+2     +2.000Cl-      
+      log_k       -4.81             
+      delta_h     +26.160   #kJ/mol 
+#     Enthalpy of formation: -359.400  kJ/mol  98CHA
+      -analytic 	-22.69647E-2   00.00000E+0    -13.66432E+2   00.00000E+0    00.00000E+0    
 
-Cr(OH)2(H2PO4)(s)
-Cr(OH)2(H2PO4)     = 1.000H2(PO4)-     + 1.000Cr+3     + 2.000H2O     - 2.000H+
-     log_k     0.890     #04RAI/MOO
-     delta_h  -5.080     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 2.3509E-5 0E+0 2.65346E+2 0E+0 0E+0
+Covellite
+CuS = +1.000Cu+2     -1.000H+       +1.000HS-      
+      log_k       -22.06            #94THO/HEL
+      delta_h     +97.475   #kJ/mol 
+#     Enthalpy of formation: -48.875   kJ/mol  
+      -analytic 	-49.83113E-1   00.00000E+0    -50.91474E+2   00.00000E+0    00.00000E+0    
+
+Cr(cr)
+Cr = +8.000H+       +6.000e-       +1.000CrO4-2   -4.000H2O      
+      log_k       -39.31            
+      delta_h     +264.320  #kJ/mol 
+#     Enthalpy of formation: +0.000    kJ/mol  98CHA, 04CHI
+      -analytic 	69.96876E-1    00.00000E+0    -13.80640E+3   00.00000E+0    00.00000E+0    
 
 Cr(OH)2(cr)
-Cr(OH)2     = - 2.000H+     + 1.000Cr+2     + 2.000H2O
-     log_k    11.000     #41HUM/STO, 04CHI
-     delta_h  -75.459    #kJ/mol        
-     # Enthalpy of formation:           -653.82        #kJ/mol        
-     -analytic -2.21983E+0 0E+0 3.94149E+3 0E+0 0E+0
+Cr(OH)2 = -2.000H+       +1.000Cr+2     +2.000H2O      
+      log_k       +11.00            #41HUM/STO, 04CHI
+      delta_h     -75.459   #kJ/mol 
+#     Enthalpy of formation: -653.814  kJ/mol  
+      -analytic 	-22.19849E-1   00.00000E+0    39.41498E+2    00.00000E+0    00.00000E+0    
+
+Cr(OH)2(H2PO4)(s)
+Cr(OH)2(H2PO4) = -2.000H+       +1.000H2(PO4)- +1.000Cr+3     +2.000H2O      
+      log_k       +0.89             #04RAI/MOO
+      -analytic 	89.00000E-2    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
 
 Cr(OH)3(cr)
-Cr(OH)3     = - 3.000H+     + 1.000Cr+3     + 3.000H2O
-     log_k     7.500     #04RAI/MOO
-     delta_h -104.751    #kJ/mol        
-     # Enthalpy of formation:           -993.238        #kJ/mol        
-     -analytic -1.08516E+1 0E+0 5.47152E+3 0E+0 0E+0
-
-Cr(s)
-Cr     = 2.000H+     + 1.000CrO4-2     - 1.000H2O     - 1.500O2
-     log_k    89.660     
-     delta_h -574.989    #kJ/mol        
-     # Enthalpy of formation:           0        #kJ/mol        
-     -analytic -1.10736E+1 0E+0 3.00337E+4 0E+0 0E+0
+Cr(OH)3 = -3.000H+       +1.000Cr+3     +3.000H2O      
+      log_k       +7.50             #04RAI/MOO
+      delta_h     -104.751  #kJ/mol 
+#     Enthalpy of formation: -993.239  kJ/mol  
+      -analytic 	-10.85159E+0   00.00000E+0    54.71526E+2    00.00000E+0    00.00000E+0    
 
 Cr2(SO4)3(s)
-Cr2(SO4)3     = 3.000SO4-2     + 2.000Cr+3
-     log_k     4.380     
-     delta_h -277.720    #kJ/mol        
-     # Enthalpy of formation:           -2931.3        #kJ/mol        #91KNA/KUB
-     -analytic -4.42744E+1 0E+0 1.45063E+4 0E+0 0E+0
+Cr2(SO4)3 = +3.000SO4-2    +2.000Cr+3     
+      log_k       +4.38             
+      delta_h     -277.720  #kJ/mol 
+#     Enthalpy of formation: -2931.300 kJ/mol  91KNA/KUB
+      -analytic 	-44.27446E+0   00.00000E+0    14.50633E+3    00.00000E+0    00.00000E+0    
 
 Cr2O3(cr)
-Cr2O3     = - 6.000H+     + 2.000Cr+3     + 3.000H2O
-     log_k     7.750     
-     delta_h -198.000    #kJ/mol        
-     # Enthalpy of formation:           -1140.5        #kJ/mol        #04CHI
-     -analytic -2.69381E+1 0E+0 1.03422E+4 0E+0 0E+0
+Cr2O3 = -6.000H+       +2.000Cr+3     +3.000H2O      
+      log_k       +7.75             
+      delta_h     -197.990  #kJ/mol 
+#     Enthalpy of formation: -1140.500 kJ/mol  04CHI
+      -analytic 	-26.93636E+0   00.00000E+0    10.34174E+3    00.00000E+0    00.00000E+0    
 
 Cr2S3(s)
-Cr2S3     = - 3.000H+     + 3.000HS-     + 2.000Cr+3
-     log_k     3.260     
-     delta_h -195.200    #kJ/mol        
-     # Enthalpy of formation:           -334.7        #kJ/mol        #84PAN
-     -analytic -3.09375E+1 0E+0 1.0196E+4 0E+0 0E+0
+Cr2S3 = -3.000H+       +3.000HS-      +2.000Cr+3     
+      log_k       +3.26             
+      delta_h     -195.200  #kJ/mol 
+#     Enthalpy of formation: -334.700  kJ/mol  84PAN
+      -analytic 	-30.93757E+0   00.00000E+0    10.19601E+3    00.00000E+0    00.00000E+0    
 
 CrCl2(cr)
-CrCl2     = 2.000Cl-     + 1.000Cr+2
-     log_k    12.730     
-     delta_h -103.500    #kJ/mol        
-     # Enthalpy of formation:           -388.3        #kJ/mol        #98BAL/NOR
-     -analytic -5.4024E+0 0E+0 5.40617E+3 0E+0 0E+0
+CrCl2 = +2.000Cl-      +1.000Cr+2     
+      log_k       +12.73            
+      delta_h     -103.474  #kJ/mol 
+#     Enthalpy of formation: -388.300  kJ/mol  98BAL/NOR
+      -analytic 	-53.97867E-1   00.00000E+0    54.04823E+2    00.00000E+0    00.00000E+0    
 
 CrCl3(cr)
-CrCl3     = 3.000Cl-     + 1.000Cr+3
-     log_k    20.190     
-     delta_h -197.300    #kJ/mol        
-     # Enthalpy of formation:           -544.4        #kJ/mol        #98BAL/NOR
-     -analytic -1.43754E+1 0E+0 1.03057E+4 0E+0 0E+0
-
-CrO2(cr)
-CrO2     = 2.000H+     + 1.000CrO4-2     - 1.000H2O     - 0.500O2
-     log_k    -8.690     
-     delta_h  10.797     #kJ/mol        
-     # Enthalpy of formation:           -597.9        #kJ/mol        #93BAR, 04CHI
-     -analytic -6.79845E+0 0E+0 -5.63966E+2 0E+0 0E+0
-
-CrO3(cr)
-CrO3     = 2.000H+     + 1.000CrO4-2     - 1.000H2O
-     log_k    -3.020     
-     delta_h  -10.070    #kJ/mol        
-     # Enthalpy of formation:           -583.1        #kJ/mol        #98BAL/NOR, 04CHI
-     -analytic -4.78419E+0 0E+0 5.25992E+2 0E+0 0E+0
-
-CrPO4(green)
-CrPO4     = - 2.000H+     + 1.000H2(PO4)-     + 1.000Cr+3
-     log_k    -3.060     #51ZHA
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic -3.06E+0 0E+0 0E+0 0E+0 0E+0
-
-CrPO4(purple)
-CrPO4     = - 2.000H+     + 1.000H2(PO4)-     + 1.000Cr+3
-     log_k     2.560     #51ZHA
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 2.56E+0 0E+0 0E+0 0E+0 0E+0
-
-CrS(s)
-CrS     = - 1.000H+     + 1.000HS-     + 1.000Cr+2
-     log_k     1.660     
-     delta_h  -38.800    #kJ/mol        
-     # Enthalpy of formation:           -135.143        #kJ/mol        #84PAN
-     -analytic -5.13746E+0 0E+0 2.02666E+3 0E+0 0E+0
+CrCl3 = +3.000Cl-      +1.000Cr+3     
+      log_k       +20.19            
+      delta_h     -197.340  #kJ/mol 
+#     Enthalpy of formation: -544.400  kJ/mol  98BAL/NOR
+      -analytic 	-14.38248E+0   00.00000E+0    10.30779E+3    00.00000E+0    00.00000E+0    
 
 Cristobalite
-SiO2     = 1.000H4(SiO4)     - 2.000H2O
-     log_k    -3.160     
-     delta_h  16.500     #kJ/mol        
-     # Enthalpy of formation:           -906.034        #kJ/mol        #04FAB/SAX
-     -analytic -2.69328E-1 0E+0 -8.61854E+2 0E+0 0E+0
+SiO2 = +1.000H4(SiO4) -2.000H2O      
+      log_k       -3.16             
+      delta_h     +16.500   #kJ/mol 
+#     Enthalpy of formation: -906.034  kJ/mol  04FAB/SAX
+      -analytic 	-26.93241E-2   00.00000E+0    -86.18550E+1   00.00000E+0    00.00000E+0    
+
+CrO2(cr)
+CrO2 = +4.000H+       +2.000e-       +1.000CrO4-2   -2.000H2O      
+      log_k       -51.68            
+      delta_h     +290.560  #kJ/mol 
+#     Enthalpy of formation: -597.900  kJ/mol  93BAR, 04CHI
+      -analytic 	-77.60731E-2   00.00000E+0    -15.17701E+3   00.00000E+0    00.00000E+0    
+
+CrO3(cr)
+CrO3 = +2.000H+       +1.000CrO4-2   -1.000H2O      
+      log_k       -3.02             
+      delta_h     -10.070   #kJ/mol 
+#     Enthalpy of formation: -583.100  kJ/mol  98BAL/NOR, 04CHI
+      -analytic 	-47.84188E-1   00.00000E+0    52.59927E+1    00.00000E+0    00.00000E+0    
 
 Crocoite
-PbCrO4     = 1.000Pb+2     + 1.000CrO4-2
-     log_k   -12.550     #42KOL/PER
-     delta_h  48.940     #kJ/mol        
-     # Enthalpy of formation:           -927.02        #kJ/mol        #75DEL/MCC
-     -analytic -3.97609E+0 0E+0 -2.55631E+3 0E+0 0E+0
+PbCrO4 = +1.000Pb+2     +1.000CrO4-2   
+      log_k       -12.55            #42KOL/PER
+      delta_h     +48.940   #kJ/mol 
+#     Enthalpy of formation: -927.020  kJ/mol  75DEL/MCC
+      -analytic 	-39.76080E-1   00.00000E+0    -25.56314E+2   00.00000E+0    00.00000E+0    
 
 Cronstedtite-Th
-Fe4SiO5(OH)4     = 2.000Fe+3     + 2.000Fe+2     - 10.000H+     + 1.000H4(SiO4)     + 5.000H2O
-     log_k    16.110     
-     delta_h -253.794    #kJ/mol        
-     # Enthalpy of formation:           -2914.55        #kJ/mol        #15BLA/VIE
-     -analytic -2.83527E+1 0E+0 1.32566E+4 0E+0 0E+0
+Fe4SiO5(OH)4 = +2.000Fe+3     +2.000Fe+2     -10.000H+      +1.000H4(SiO4) +5.000H2O      
+      log_k       +16.11            
+      delta_h     -256.496  #kJ/mol 
+#     Enthalpy of formation: -2914.550 kJ/mol  15BLA/VIE
+      -analytic 	-28.82617E+0   00.00000E+0    13.39772E+3    00.00000E+0    00.00000E+0    
+      -Vm       76.800
 
-Cs(s)
-Cs     = 1.000Cs+     + 0.500H2O     - 1.000H+     - 0.250O2
-     log_k    72.555     
-     delta_h -397.882    #kJ/mol        
-     # Enthalpy of formation:           0        #kJ/mol        #92GRE/FUG
-     -analytic 2.84926E+0 0E+0 2.07828E+4 0E+0 0E+0
+CrPO4(green)
+CrPO4 = -2.000H+       +1.000H2(PO4)- +1.000Cr+3     
+      log_k       -3.06             #51ZHA
+      -analytic 	-30.60000E-1   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
+CrPO4(purple)
+CrPO4 = -2.000H+       +1.000H2(PO4)- +1.000Cr+3     
+      log_k       +2.56             #51ZHA
+      -analytic 	25.60000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
+CrS(s)
+CrS = -1.000H+       +1.000HS-      +1.000Cr+2     
+      log_k       +1.66             
+      delta_h     -38.771   #kJ/mol 
+#     Enthalpy of formation: -135.143  kJ/mol  84PAN
+      -analytic 	-51.32388E-1   00.00000E+0    20.25150E+2    00.00000E+0    00.00000E+0    
+
+Cs(cr)
+Cs = +1.000Cs+      +1.000e-       
+      log_k       +51.06            
+      delta_h     -258.000  #kJ/mol 
+#     Enthalpy of formation: +0.000    kJ/mol  92GRE/FUG
+      -analytic 	58.60340E-1    00.00000E+0    13.47628E+3    00.00000E+0    00.00000E+0    
 
 Cs2(CO3)(s)
-Cs2(CO3)     = 2.000Cs+     + 1.000CO3-2
-     log_k     9.900     
-     delta_h  -55.348    #kJ/mol        
-     # Enthalpy of formation:           -1135.882        #kJ/mol        
-     -analytic 2.03461E-1 0E+0 2.89102E+3 0E+0 0E+0
+Cs2(CO3) = +2.000Cs+      +1.000CO3-2    
+      log_k       +9.90             
+      delta_h     -53.609   #kJ/mol 
+#     Enthalpy of formation: -1137.620 kJ/mol  
+      -analytic 	50.81064E-2    00.00000E+0    28.00193E+2    00.00000E+0    00.00000E+0    
 
 Cs2(SO4)(s)
-Cs2(SO4)     = 2.000Cs+     + 1.000SO4-2
-     log_k     0.580     
-     delta_h  17.756     #kJ/mol        
-     # Enthalpy of formation:           -1443.096        #kJ/mol        
-     -analytic 3.69071E+0 0E+0 -9.27459E+2 0E+0 0E+0
+Cs2(SO4) = +2.000Cs+      +1.000SO4-2    
+      log_k       +0.58             
+      delta_h     +17.769   #kJ/mol 
+#     Enthalpy of formation: -1443.108 kJ/mol  
+      -analytic 	36.92995E-1    00.00000E+0    -92.81395E+1   00.00000E+0    00.00000E+0    
 
 Cs2MoO4(s)
-Cs2MoO4     = 2.000Cs+     + 1.000MoO4-2
-     log_k     2.210     
-     delta_h   1.581     #kJ/mol        
-     # Enthalpy of formation:           -1514.581        #kJ/mol        
-     -analytic 2.48698E+0 0E+0 -8.25813E+1 0E+0 0E+0
+Cs2MoO4 = +2.000Cs+      +1.000MoO4-2   
+      log_k       +2.21             
+      delta_h     +1.731    #kJ/mol 
+#     Enthalpy of formation: -1514.730 kJ/mol  
+      -analytic 	25.13258E-1    00.00000E+0    -90.41643E+0   00.00000E+0    00.00000E+0    
 
 Cs2O(s)
-Cs2O     = 2.000Cs+     - 2.000H+     + 1.000H2O
-     log_k    89.680     
-     delta_h -456.100    #kJ/mol        
-     # Enthalpy of formation:           -345.73        #kJ/mol        
-     -analytic 9.77483E+0 0E+0 2.38237E+4 0E+0 0E+0
+Cs2O = +2.000Cs+      -2.000H+       +1.000H2O      
+      log_k       +89.68            
+      delta_h     -456.069  #kJ/mol 
+#     Enthalpy of formation: -345.759  kJ/mol  
+      -analytic 	97.80141E-1    00.00000E+0    23.82214E+3    00.00000E+0    00.00000E+0    
 
 CsBr(cr)
-CsBr     = 1.000Cs+     + 1.000Br-
-     log_k     0.720     
-     delta_h  26.190     #kJ/mol        
-     # Enthalpy of formation:           -405.6        #kJ/mol        #01LEM/FUG
-     -analytic 5.30828E+0 0E+0 -1.368E+3 0E+0 0E+0
+CsBr = +1.000Cs+      +1.000Br-      
+      log_k       +0.72             
+      delta_h     +26.190   #kJ/mol 
+#     Enthalpy of formation: -405.600  kJ/mol  01LEM/FUG
+      -analytic 	53.08291E-1    00.00000E+0    -13.67999E+2   00.00000E+0    00.00000E+0    
 
 CsCl(cr)
-CsCl      = 1.000Cs+     + 1.000Cl-
-     log_k     1.550     
-     delta_h  17.230     #kJ/mol        
-     # Enthalpy of formation:           -442.31        #kJ/mol        #01LEM/FUG
-     -analytic 4.56856E+0 0E+0 -8.99984E+2 0E+0 0E+0
+CsCl  = +1.000Cs+      +1.000Cl-      
+      log_k       +1.55             
+      delta_h     +17.230   #kJ/mol 
+#     Enthalpy of formation: -442.310  kJ/mol  01LEM/FUG
+      -analytic 	45.68566E-1    00.00000E+0    -89.99856E+1   00.00000E+0    00.00000E+0    
 
-Cu(SeO3):2H2O(s)
-Cu(SeO3):2H2O     = 1.000Cu+2     + 1.000SeO3-2     + 2.000H2O
-     log_k    -9.500     #Average value from 56CHU2 and 93SLA/POP in 05OLI/NOL
-     delta_h  -15.320    #kJ/mol        
-     # Enthalpy of formation:           -998.6        #kJ/mol        #05OLI/NOL
-     -analytic -1.21839E+1 0E+0 8.00218E+2 0E+0 0E+0
+CSH0.8
+Ca0.8SiO2.8:1.54H2O = +0.800Ca+2     -1.600H+       +1.000H4(SiO4) +0.340H2O      
+      log_k       +11.05            #10BLA/BOU1
+      delta_h     -47.646   #kJ/mol 
+#     Enthalpy of formation: -1945.130 kJ/mol  10BLA/BOU1
+      -analytic 	27.02779E-1    00.00000E+0    24.88724E+2    00.00000E+0    00.00000E+0    
+      -Vm       59.290
 
-Cu(SeO4):5H2O(s)
-Cu(SeO4):5H2O     = 1.000Cu+2     + 1.000SeO4-2     + 5.000H2O
-     log_k    -2.440     #05OLI/NOL
-     delta_h   5.580     #kJ/mol        
-     # Enthalpy of formation:           -1973.33        #kJ/mol        #05OLI/NOL
-     -analytic -1.46243E+0 0E+0 -2.91463E+2 0E+0 0E+0
+CSH1.2
+Ca1.2SiO3.2:2.06H2O = +1.200Ca+2     -2.400H+       +1.000H4(SiO4) +1.260H2O      
+      log_k       +19.30            #10BLA/BOU1
+      delta_h     -88.600   #kJ/mol 
+#     Enthalpy of formation: -2384.340 kJ/mol  10BLA/BOU1
+      -analytic 	37.77946E-1    00.00000E+0    46.27900E+2    00.00000E+0    00.00000E+0    
+      -Vm       71.950
+
+CSH1.6
+Ca1.6SiO3.6:2.58H2O = +1.600Ca+2     -3.200H+       +1.000H4(SiO4) +2.180H2O      
+      log_k       +28.00            #10BLA/BOU1
+      delta_h     -133.313  #kJ/mol 
+#     Enthalpy of formation: -2819.790 kJ/mol  10BLA/BOU1
+      -analytic 	46.44565E-1    00.00000E+0    69.63423E+2    00.00000E+0    00.00000E+0    
+      -Vm       84.680
 
 Cu(cr)
-Cu     = 1.000Cu+2     + 1.000H2O     - 2.000H+     - 0.500O2
-     log_k    31.600     
-     delta_h -214.863    #kJ/mol        
-     # Enthalpy of formation:           0        #kJ/mol        #01LEM/FUG
-     -analytic -6.04233E+0 0E+0 1.12231E+4 0E+0 0E+0
+Cu = +1.000Cu+2     +2.000e-       
+      log_k       -11.39            
+      delta_h     +64.900   #kJ/mol 
+#     Enthalpy of formation: +0.000    kJ/mol  01LEM/FUG
+      -analytic 	-20.00807E-3   00.00000E+0    -33.89963E+2   00.00000E+0    00.00000E+0    
+
+Cu(OH)2(s)
+Cu(OH)2 = +1.000Cu+2     -2.000H+       +2.000H2O      
+      log_k       +8.64             #97BEV/PUI
+      delta_h     -62.764   #kJ/mol 
+#     Enthalpy of formation: -443.996  kJ/mol  
+      -analytic 	-23.55781E-1   00.00000E+0    32.78392E+2    00.00000E+0    00.00000E+0    
+
+Cu(SeO3):2H2O(s)
+Cu(SeO3):2H2O = +1.000Cu+2     +1.000SeO3-2   +2.000H2O      
+      log_k       -9.50             #Average value from 56CHU2 and 93SLA/POP in 05OLI/NOL
+      delta_h     -15.320   #kJ/mol 
+#     Enthalpy of formation: -998.600  kJ/mol  05OLI/NOL
+      -analytic 	-12.18395E+0   00.00000E+0    80.02193E+1    00.00000E+0    00.00000E+0    
+
+Cu(SeO4):5H2O(s)
+Cu(SeO4):5H2O = +1.000Cu+2     +1.000SeO4-2   +5.000H2O      
+      log_k       -2.44             #05OLI/NOL
+      delta_h     +5.580    #kJ/mol 
+#     Enthalpy of formation: -1973.330 kJ/mol  05OLI/NOL
+      -analytic 	-14.62426E-1   00.00000E+0    -29.14637E+1   00.00000E+0    00.00000E+0    
+
+Cu1.75S(cr)
+Cu1.75S = +0.250Cu+2     +1.500Cu+      -1.000H+       +1.000HS-      
+      log_k       -31.22            #94THO/HEL
+      delta_h     +179.717  #kJ/mol 
+#     Enthalpy of formation: -73.910   kJ/mol  
+      -analytic 	26.50669E-2    00.00000E+0    -93.87273E+2   00.00000E+0    00.00000E+0    
+
+Cu1.934S(cr)
+Cu1.934S = +0.066Cu+2     +1.868Cu+      -1.000H+       +1.000HS-      
+      log_k       -33.33            #94THO/HEL
+      delta_h     +198.224  #kJ/mol 
+#     Enthalpy of formation: -78.382   kJ/mol  
+      -analytic 	13.97354E-1    00.00000E+0    -10.35396E+3   00.00000E+0    00.00000E+0    
+
+Cu2Cl(OH)3(am)
+Cu2Cl(OH)3 = +2.000Cu+2     -3.000H+       +1.000Cl-      +3.000H2O      
+      log_k       +7.46             #00PUI/TAX
+      delta_h     -79.445   #kJ/mol 97LUB/KOL
+#     Enthalpy of formation: -815.325  kJ/mol  
+      -analytic 	-64.58167E-1   00.00000E+0    41.49701E+2    00.00000E+0    00.00000E+0    
+
+Cu2Cl(OH)3(s)
+Cu2Cl(OH)3 = +2.000Cu+2     -3.000H+       +1.000Cl-      +3.000H2O      
+      log_k       +6.90             #97LUB/KOL
+      delta_h     -79.445   #kJ/mol 97LUB/KOL
+#     Enthalpy of formation: -815.325  kJ/mol  
+      -analytic 	-70.18167E-1   00.00000E+0    41.49701E+2    00.00000E+0    00.00000E+0    
+
+Cu2O(cr)
+Cu2O = +2.000Cu+      -2.000H+       +1.000H2O      
+      log_k       -0.62             #11PAL
+      delta_h     +18.446   #kJ/mol 
+#     Enthalpy of formation: -163.099  kJ/mol  
+      -analytic 	26.11600E-1    00.00000E+0    -96.35017E+1   00.00000E+0    00.00000E+0    
 
 Cu2Se(alfa)
-Cu2Se     = 2.000Cu+     - 1.000H+     + 1.000HSe-
-     log_k   -45.890     #01SEB/POT2
-     delta_h  216.940    #kJ/mol        
-     # Enthalpy of formation:           -59.3        #kJ/mol        #05OLI/NOL
-     -analytic -7.8838E+0 0E+0 -1.13315E+4 0E+0 0E+0
+Cu2Se = +2.000Cu+      -1.000H+       +1.000HSe-     
+      log_k       -45.89            #01SEB/POT2
+      delta_h     +214.778  #kJ/mol 
+#     Enthalpy of formation: -59.300   kJ/mol  05OLI/NOL
+      -analytic 	-82.62510E-1   00.00000E+0    -11.21864E+3   00.00000E+0    00.00000E+0    
 
 Cu3(AsO4)2(s)
-Cu3(AsO4)2     = 3.000Cu+2     + 2.000AsO4-3
-     log_k   -34.880     
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic -3.488E+1 0E+0 0E+0 0E+0 0E+0
+Cu3(AsO4)2 = +3.000Cu+2     +2.000AsO4-3   
+      log_k       -34.88            
+      -analytic 	-34.88000E+0   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
+CuCl(s)
+CuCl = +1.000Cu+      +1.000Cl-      
+      log_k       -6.82             #97WAN/ZHA
+      delta_h     +41.579   #kJ/mol 
+#     Enthalpy of formation: -138.070  kJ/mol  85CHA/DAV
+      -analytic 	46.43281E-2    00.00000E+0    -21.71822E+2   00.00000E+0    00.00000E+0    
+
+CuCO3(s)
+CuCO3 = +1.000Cu+2     +1.000CO3-2    
+      log_k       -11.45            #99GRA/BER in 00PUI/TAX
+      delta_h     -4.977    #kJ/mol 
+#     Enthalpy of formation: -605.353  kJ/mol  
+      -analytic 	-12.32193E+0   00.00000E+0    25.99668E+1    00.00000E+0    00.00000E+0    
+
+CuO(s)
+CuO = +1.000Cu+2     -2.000H+       +1.000H2O      
+      log_k       +7.63             #21RIB/COL from 65SCH/ALT
+      delta_h     -64.616   #kJ/mol 
+#     Enthalpy of formation: -156.313  kJ/mol  
+      -analytic 	-36.90237E-1   00.00000E+0    33.75129E+2    00.00000E+0    00.00000E+0    
 
 CuSe(alfa)
-CuSe     = 1.000Cu+2     - 1.000H+     + 1.000HSe-
-     log_k   -25.460     
-     delta_h  118.700    #kJ/mol        
-     # Enthalpy of formation:           -39.5        #kJ/mol        #05OLI/NOL
-     -analytic -4.66468E+0 0E+0 -6.20012E+3 0E+0 0E+0
+CuSe = +1.000Cu+2     -1.000H+       +1.000HSe-     
+      log_k       -25.46            
+      delta_h     +118.700  #kJ/mol 
+#     Enthalpy of formation: -39.500   kJ/mol  05OLI/NOL
+      -analytic 	-46.64653E-1   00.00000E+0    -62.00133E+2   00.00000E+0    00.00000E+0    
 
 CuSe(beta)
-CuSe     = 1.000Cu+2     - 1.000H+     + 1.000HSe-
-     log_k   -25.130     
-     delta_h  116.000    #kJ/mol        
-     # Enthalpy of formation:           -36.8        #kJ/mol        #05OLI/NOL
-     -analytic -4.8077E+0 0E+0 -6.05909E+3 0E+0 0E+0
+CuSe = +1.000Cu+2     -1.000H+       +1.000HSe-     
+      log_k       -25.13            
+      delta_h     +116.000  #kJ/mol 
+#     Enthalpy of formation: -36.800   kJ/mol  05OLI/NOL
+      -analytic 	-48.07672E-1   00.00000E+0    -60.59102E+2   00.00000E+0    00.00000E+0    
 
 Dawsonite
-NaAl(CO3)(OH)2     = 1.000Na+     + 1.000Al+3     - 2.000H+     + 1.000CO3-2     + 2.000H2O
-     log_k    -6.000     
-     delta_h  -61.630    #kJ/mol        
-     # Enthalpy of formation:           -1964        #kJ/mol        #76FER/STU
-     -analytic -1.67971E+1 0E+0 3.21915E+3 0E+0 0E+0
+NaAl(CO3)(OH)2 = +1.000Na+      +1.000Al+3     -2.000H+       +1.000CO3-2    +2.000H2O      
+      log_k       -6.00             
+      delta_h     -61.630   #kJ/mol 
+#     Enthalpy of formation: -1964.000 kJ/mol  76FER/STU
+      -analytic 	-16.79711E+0   00.00000E+0    32.19159E+2    00.00000E+0    00.00000E+0    
+      -Vm       59.300
 
 Diaspore
-AlO(OH)     = 1.000Al+3     - 3.000H+     + 2.000H2O
-     log_k     6.860     
-     delta_h -108.760    #kJ/mol        
-     # Enthalpy of formation:           -1001.3        #kJ/mol        #95ROB/HEM
-     -analytic -1.21939E+1 0E+0 5.68092E+3 0E+0 0E+0
+AlO(OH) = +1.000Al+3     -3.000H+       +2.000H2O      
+      log_k       +6.87             
+      delta_h     -108.760  #kJ/mol 
+#     Enthalpy of formation: -1001.300 kJ/mol  95ROB/HEM
+      -analytic 	-12.18393E+0   00.00000E+0    56.80930E+2    00.00000E+0    00.00000E+0    
 
 Dickite
-Al2Si2O5(OH)4     = 2.000Al+3     - 6.000H+     + 2.000H4(SiO4)     + 1.000H2O
-     log_k     9.390     
-     delta_h -185.218    #kJ/mol        
-     # Enthalpy of formation:           -4099.8        #kJ/mol        #03FIA/MAJ
-     -analytic -2.30588E+1 0E+0 9.6746E+3 0E+0 0E+0
+Al2Si2O5(OH)4 = +2.000Al+3     -6.000H+       +2.000H4(SiO4) +1.000H2O      
+      log_k       +9.39             
+      delta_h     -185.218  #kJ/mol 
+#     Enthalpy of formation: -4099.800 kJ/mol  03FIA/MAJ
+      -analytic 	-23.05880E+0   00.00000E+0    96.74610E+2    00.00000E+0    00.00000E+0    
 
 Dolomite
-CaMg(CO3)2      = 1.000Ca+2     + 1.000Mg+2     + 2.000CO3-2
-     log_k   -17.120     
-     delta_h  -35.960    #kJ/mol        
-     # Enthalpy of formation:           -2324.5        #kJ/mol        #95ROB/HEM
-     -analytic -2.34199E+1 0E+0 1.87832E+3 0E+0 0E+0
+CaMg(CO3)2  = +1.000Ca+2     +1.000Mg+2     +2.000CO3-2    
+      log_k       -17.13            
+      delta_h     -35.960   #kJ/mol 
+#     Enthalpy of formation: -2324.500 kJ/mol  95ROB/HEM
+      -analytic 	-23.42992E+0   00.00000E+0    18.78322E+2    00.00000E+0    00.00000E+0    
+      -Vm       64.370
 
 Downeyite
-SeO2     = 2.000H+     + 1.000SeO3-2     - 1.000H2O
-     log_k    -8.150     
-     delta_h   4.060     #kJ/mol        
-     # Enthalpy of formation:           -225.39        #kJ/mol        #05OLI/NOL
-     -analytic -7.43872E+0 0E+0 -2.12068E+2 0E+0 0E+0
+SeO2 = +2.000H+       +1.000SeO3-2   -1.000H2O      
+      log_k       -8.15             
+      delta_h     +4.060    #kJ/mol 
+#     Enthalpy of formation: -225.390  kJ/mol  05OLI/NOL
+      -analytic 	-74.38719E-1   00.00000E+0    -21.20686E+1   00.00000E+0    00.00000E+0    
 
 Eastonite
-KMg2Al3Si2O10(OH)2     = 2.000Mg+2     + 1.000K+     + 3.000Al+3     - 14.000H+     + 2.000H4(SiO4)     + 4.000H2O
-     log_k    46.320     
-     delta_h -518.108    #kJ/mol        
-     # Enthalpy of formation:           -6348.94        #kJ/mol        #98HOL/POW
-     -analytic -4.44485E+1 0E+0 2.70626E+4 0E+0 0E+0
+KMg2Al3Si2O10(OH)2 = +2.000Mg+2     +1.000K+       +3.000Al+3     -14.000H+      +2.000H4(SiO4) +4.000H2O      
+      log_k       +46.30            
+      delta_h     -518.108  #kJ/mol 
+#     Enthalpy of formation: -6348.940 kJ/mol  98HOL/POW
+      -analytic 	-44.46863E+0   00.00000E+0    27.06267E+3    00.00000E+0    00.00000E+0    
+      -Vm       147.510
 
 Epsonite
-Mg(SO4):7H2O      = 1.000Mg+2     + 1.000SO4-2     + 7.000H2O
-     log_k    -1.880     #84HAR/MOL
-     delta_h  10.990     #kJ/mol        
-     # Enthalpy of formation:           -3388.14        #kJ/mol        
-     -analytic 4.53625E-2 0E+0 -5.74047E+2 0E+0 0E+0
+Mg(SO4):7H2O  = +1.000Mg+2     +1.000SO4-2    +7.000H2O      
+      log_k       -1.88             #84HAR/MOL
+      delta_h     +10.990   #kJ/mol 
+#     Enthalpy of formation: -3388.138 kJ/mol  
+      -analytic 	45.36535E-3    00.00000E+0    -57.40477E+1   00.00000E+0    00.00000E+0    
 
 Ettringite
-Ca6Al2(SO4)3(OH)12:26H2O     = 6.000Ca+2     + 2.000Al+3     - 12.000H+     + 3.000SO4-2     + 38.000H2O
-     log_k    56.970     #10BLA/BOU2
-     delta_h -379.830    #kJ/mol        
-     # Enthalpy of formation:           -17544.53        #kJ/mol        #10BLA/BOU2
-     -analytic -9.57326E+0 0E+0 1.98399E+4 0E+0 0E+0
+Ca6Al2(SO4)3(OH)12:26H2O = +6.000Ca+2     +2.000Al+3     -12.000H+      +3.000SO4-2    +38.000H2O     
+      log_k       +56.97            #10BLA/BOU2
+      delta_h     -379.830  #kJ/mol 
+#     Enthalpy of formation: -17544.530kJ/mol  10BLA/BOU2
+      -analytic 	-95.73360E-1   00.00000E+0    19.83990E+3    00.00000E+0    00.00000E+0    
+      -Vm       710.320
 
 Ettringite-Fe
-Ca6Fe2(SO4)3(OH)12:26H2O     = 6.000Ca+2     + 2.000Fe+3     - 12.000H+     + 3.000SO4-2     + 38.000H2O
-     log_k    54.550     #10BLA/BOU2
-     delta_h -343.754    #kJ/mol        
-     # Enthalpy of formation:           -16601.806        #kJ/mol        
-     -analytic -5.67303E+0 0E+0 1.79555E+4 0E+0 0E+0
-
-Eu(CO3)(OH)(cr)
-Eu(CO3)(OH)     = 1.000Eu+3     - 1.000H+     + 1.000CO3-2     + 1.000H2O
-     log_k    -9.630     
-     delta_h  -43.391    #kJ/mol        
-     # Enthalpy of formation:           -1523        #kJ/mol        #05ROR/FUG
-     -analytic -1.72318E+1 0E+0 2.26647E+3 0E+0 0E+0
-
-Eu(CO3)(OH):0.5H2O(s)
-Eu(CO3)(OH):0.5H2O     = 1.000Eu+3     - 1.000H+     + 1.000CO3-2     + 1.500H2O
-     log_k    -7.800     #95SPA/BRU
-     delta_h  -55.906    #kJ/mol        
-     # Enthalpy of formation:           -1653.4        #kJ/mol        #05ROR/FUG
-     -analytic -1.75943E+1 0E+0 2.92017E+3 0E+0 0E+0
-
-Eu(NO3)3:6H2O(s)
-Eu(NO3)3:6H2O     = 1.000Eu+3     + 3.000NO3-     + 6.000H2O
-     log_k     1.840     #95SPA/BRU
-     delta_h  16.839     #kJ/mol        
-     # Enthalpy of formation:           -2957.7        #kJ/mol        #82WAG/EVA
-     -analytic 4.79006E+0 0E+0 -8.79561E+2 0E+0 0E+0
-
-Eu(OH)3(am)
-Eu(OH)3     = 1.000Eu+3     - 3.000H+     + 3.000H2O
-     log_k    17.600     #98DIA/RAG
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 1.76E+1 0E+0 0E+0 0E+0 0E+0
-
-Eu(OH)3(cr)
-Eu(OH)3     = 1.000Eu+3     - 3.000H+     + 3.000H2O
-     log_k    15.460     #98DIA/RAG
-     delta_h -127.542    #kJ/mol        
-     # Enthalpy of formation:           -1335.279        #kJ/mol        
-     -analytic -6.88437E+0 0E+0 6.66197E+3 0E+0 0E+0
-
-Eu(PO4):xH2O(s)
-Eu(PO4)     = 1.000Eu+3     - 2.000H+     + 1.000H2(PO4)-
-     log_k    -4.840     #95SPA/BRU
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic -4.84E+0 0E+0 0E+0 0E+0 0E+0
+Ca6Fe2(SO4)3(OH)12:26H2O = +6.000Ca+2     +2.000Fe+3     -12.000H+      +3.000SO4-2    +38.000H2O     
+      log_k       +54.55            #10BLA/BOU2
+      delta_h     -346.706  #kJ/mol 
+#     Enthalpy of formation: -16600.951kJ/mol  
+      -analytic 	-61.90284E-1   00.00000E+0    18.10972E+3    00.00000E+0    00.00000E+0    
+      -Vm       711.800
 
 Eu(cr)
-Eu     = 1.000Eu+3     + 1.500H2O     - 3.000H+     - 0.750O2
-     log_k   165.125     
-     delta_h -1024.976   #kJ/mol        
-     # Enthalpy of formation:           0        #kJ/mol        #82WAG/EVA
-     -analytic -1.44427E+1 0E+0 5.35381E+4 0E+0 0E+0
+Eu = +1.000Eu+3     +3.000e-       
+      log_k       +100.64           
+      delta_h     -605.325  #kJ/mol 
+#     Enthalpy of formation: +0.000    kJ/mol  82WAG/EVA
+      -analytic 	-54.08388E-1   00.00000E+0    31.61833E+3    00.00000E+0    00.00000E+0    
 
-Eu2(CO3)3:3H2O(s)
-Eu2(CO3)3:3H2O     = 2.000Eu+3     + 3.000CO3-2     + 3.000H2O
-     log_k   -35.000     #95SPA/BRU
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic -3.5E+1 0E+0 0E+0 0E+0 0E+0
+Eu(NO3)3:6H2O(s)
+Eu(NO3)3:6H2O = +1.000Eu+3     +3.000NO3-     +6.000H2O      
+      log_k       +1.84             #95SPA/BRU
+      delta_h     +16.845   #kJ/mol 
+#     Enthalpy of formation: -2957.700 kJ/mol  82WAG/EVA
+      -analytic 	47.91117E-1    00.00000E+0    -87.98756E+1   00.00000E+0    00.00000E+0    
+
+Eu(OH)3(am)
+Eu(OH)3 = +1.000Eu+3     -3.000H+       +3.000H2O      
+      log_k       +17.60            #98DIA/RAG
+      -analytic 	17.60000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
+Eu(OH)3(cr)
+Eu(OH)3 = +1.000Eu+3     -3.000H+       +3.000H2O      
+      log_k       +15.46            #98DIA/RAG
+      delta_h     -127.543  #kJ/mol 
+#     Enthalpy of formation: -1335.272 kJ/mol  
+      -analytic 	-68.84574E-1   00.00000E+0    66.62035E+2    00.00000E+0    00.00000E+0    
+
+Eu(PO4):xH2O(s)
+Eu(PO4) = +1.000Eu+3     -2.000H+       +1.000H2(PO4)- 
+      log_k       -4.84             #95SPA/BRU
+      -analytic 	-48.40000E-1   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
+Eu2(CO3)3(s)
+Eu2(CO3)3 = +2.000Eu+3     +3.000CO3-2    
+      log_k       -35.00            #95SPA/BRU
+      -analytic 	-35.00000E+0   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
 
 Eu2(SO4)3:8H2O(s)
-Eu2(SO4)3:8H2O     = 2.000Eu+3     + 3.000SO4-2     + 8.000H2O
-     log_k   -10.200     #95SPA/BRU
-     delta_h  -90.974    #kJ/mol        
-     # Enthalpy of formation:           -6134.348        #kJ/mol        
-     -analytic -2.61379E+1 0E+0 4.7519E+3 0E+0 0E+0
+Eu2(SO4)3:8H2O = +2.000Eu+3     +3.000SO4-2    +8.000H2O      
+      log_k       -10.20            #95SPA/BRU
+      delta_h     -90.974   #kJ/mol 
+#     Enthalpy of formation: -6134.332 kJ/mol  
+      -analytic 	-26.13796E+0   00.00000E+0    47.51903E+2    00.00000E+0    00.00000E+0    
 
 Eu2O3(cubic)
-Eu2O3     = 2.000Eu+3     - 6.000H+     + 3.000H2O
-     log_k    52.400     #95SPA/BRU
-     delta_h -405.453    #kJ/mol        
-     # Enthalpy of formation:           -1662.7        #kJ/mol        #82WAG/EVA
-     -analytic -1.86322E+1 0E+0 2.11783E+4 0E+0 0E+0
+Eu2O3 = +2.000Eu+3     -6.000H+       +3.000H2O      
+      log_k       +52.40            #95SPA/BRU
+      delta_h     -405.440  #kJ/mol 
+#     Enthalpy of formation: -1662.700 kJ/mol  82WAG/EVA
+      -analytic 	-18.63004E+0   00.00000E+0    21.17761E+3    00.00000E+0    00.00000E+0    
 
 Eu2O3(monoclinic)
-Eu2O3     = 2.000Eu+3     - 6.000H+     + 3.000H2O
-     log_k    53.470     
-     delta_h -418.514    #kJ/mol        
-     # Enthalpy of formation:           -1649.638        #kJ/mol        
-     -analytic -1.98504E+1 0E+0 2.18605E+4 0E+0 0E+0
+Eu2O3 = +2.000Eu+3     -6.000H+       +3.000H2O      
+      log_k       +53.47            
+      delta_h     -418.513  #kJ/mol 
+#     Enthalpy of formation: -1649.626 kJ/mol  
+      -analytic 	-19.85033E+0   00.00000E+0    21.86046E+3    00.00000E+0    00.00000E+0    
 
 Eu3O4(s)
-Eu3O4     = 3.000Eu+3     - 9.000H+     + 4.500H2O     - 0.250O2
-     log_k   114.515     
-     delta_h -829.196    #kJ/mol        
-     # Enthalpy of formation:           -2270        #kJ/mol        
-     -analytic -3.07536E+1 0E+0 4.33118E+4 0E+0 0E+0
+Eu3O4 = +3.000Eu+3     -8.000H+       +1.000e-       +4.000H2O      
+      log_k       +93.02            
+      delta_h     -688.765  #kJ/mol 
+#     Enthalpy of formation: -2270.529 kJ/mol  
+      -analytic 	-27.64645E+0   00.00000E+0    35.97670E+3    00.00000E+0    00.00000E+0    
 
 EuBr3(s)
-EuBr3     = 1.000Eu+3     + 3.000Br-
-     log_k    30.190     #95SPA/BRU
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 3.019E+1 0E+0 0E+0 0E+0 0E+0
+EuBr3 = +1.000Eu+3     +3.000Br-      
+      log_k       +30.19            #95SPA/BRU
+      -analytic 	30.19000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
 
 EuCl(OH)2(s)
-EuCl(OH)2     = 1.000Eu+3     - 2.000H+     + 1.000Cl-     + 2.000H2O
-     log_k     9.130     #95SPA/BRU
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 9.13E+0 0E+0 0E+0 0E+0 0E+0
+EuCl(OH)2 = +1.000Eu+3     -2.000H+       +1.000Cl-      +2.000H2O      
+      log_k       +9.13             #95SPA/BRU
+      -analytic 	91.30000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
 
 EuCl2(s)
-EuCl2     = 1.000Eu+3     + 2.000Cl-     + 0.500H2O     - 1.000H+     - 0.250O2
-     log_k    32.715     #95SPA/BRU
-     delta_h -255.373    #kJ/mol        
-     # Enthalpy of formation:           -824        #kJ/mol        #82WAG/EVA
-     -analytic -1.20243E+1 0E+0 1.3339E+4 0E+0 0E+0
+EuCl2 = +1.000Eu+3     +1.000e-       +2.000Cl-      
+      log_k       +11.22            #95SPA/BRU
+      delta_h     -115.485  #kJ/mol 
+#     Enthalpy of formation: -824.000  kJ/mol  82WAG/EVA
+      -analytic 	-90.12104E-1   00.00000E+0    60.32202E+2    00.00000E+0    00.00000E+0    
 
 EuCl3(s)
-EuCl3     = 1.000Eu+3     + 3.000Cl-
-     log_k    19.720     #96FAL/REA
-     delta_h -170.571    #kJ/mol        
-     # Enthalpy of formation:           -936        #kJ/mol        #82WAG/EVA
-     -analytic -1.01627E+1 0E+0 8.90953E+3 0E+0 0E+0
+EuCl3 = +1.000Eu+3     +3.000Cl-      
+      log_k       +19.72            #96FAL/REA
+      delta_h     -170.565  #kJ/mol 
+#     Enthalpy of formation: -936.000  kJ/mol  82WAG/EVA
+      -analytic 	-10.16171E+0   00.00000E+0    89.09230E+2    00.00000E+0    00.00000E+0    
 
 EuCl3:6H2O(s)
-EuCl3:6H2O     = 1.000Eu+3     + 3.000Cl-     + 6.000H2O
-     log_k     5.200     #95SPA/BRU
-     delta_h  -41.414    #kJ/mol        
-     # Enthalpy of formation:           -2780.137        #kJ/mol        
-     -analytic -2.05541E+0 0E+0 2.1632E+3 0E+0 0E+0
+EuCl3:6H2O = +1.000Eu+3     +3.000Cl-      +6.000H2O      
+      log_k       +5.20             #95SPA/BRU
+      delta_h     -41.414   #kJ/mol 
+#     Enthalpy of formation: -2780.128 kJ/mol  
+      -analytic 	-20.55421E-1   00.00000E+0    21.63204E+2    00.00000E+0    00.00000E+0    
+
+EuCO3OH(cr)
+Eu(CO3)(OH) = +1.000Eu+3     -1.000H+       +1.000CO3-2    +1.000H2O      
+      log_k       -9.63             
+      delta_h     -43.385   #kJ/mol 
+#     Enthalpy of formation: -1523.000 kJ/mol  05ROR/FUG
+      -analytic 	-17.23073E+0   00.00000E+0    22.66156E+2    00.00000E+0    00.00000E+0    
+
+EuCO3OH:0.5H2O(s)
+Eu(CO3)(OH):0.5H2O = +1.000Eu+3     -1.000H+       +1.000CO3-2    +1.500H2O      
+      log_k       -7.80             #95SPA/BRU
+      delta_h     -55.900   #kJ/mol 
+#     Enthalpy of formation: -1653.400 kJ/mol  05ROR/FUG
+      -analytic 	-17.59326E+0   00.00000E+0    29.19860E+2    00.00000E+0    00.00000E+0    
 
 EuF3(s)
-EuF3     = 1.000Eu+3     + 3.000F-
-     log_k   -18.500     #96FAL/REA
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic -1.85E+1 0E+0 0E+0 0E+0 0E+0
+EuF3 = +1.000Eu+3     +3.000F-       
+      log_k       -18.50            #96FAL/REA
+      -analytic 	-18.50000E+0   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
 
 EuF3:0.5H2O(s)
-EuF3:0.5H2O     = 1.000Eu+3     + 3.000F-     + 0.500H2O
-     log_k   -17.200     #95SPA/BRU
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic -1.72E+1 0E+0 0E+0 0E+0 0E+0
+EuF3:0.5H2O = +1.000Eu+3     +3.000F-       +0.500H2O      
+      log_k       -17.20            #95SPA/BRU
+      -analytic 	-17.20000E+0   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
 
 EuO(s)
-EuO     = 1.000Eu+3     - 3.000H+     + 1.500H2O     - 0.250O2
-     log_k    66.265     
-     delta_h -439.894    #kJ/mol        
-     # Enthalpy of formation:           -591.149        #kJ/mol        
-     -analytic -1.08009E+1 0E+0 2.29772E+4 0E+0 0E+0
+EuO = +1.000Eu+3     -2.000H+       +1.000e-       +1.000H2O      
+      log_k       +44.77            
+      delta_h     -300.012  #kJ/mol 
+#     Enthalpy of formation: -591.143  kJ/mol  
+      -analytic 	-77.89846E-1   00.00000E+0    15.67072E+3    00.00000E+0    00.00000E+0    
 
 EuOCl(s)
-EuOCl     = 1.000Eu+3     - 2.000H+     + 1.000Cl-     + 1.000H2O
-     log_k    15.810     #95SPA/BRU
-     delta_h -154.741    #kJ/mol        
-     # Enthalpy of formation:           -903.5        #kJ/mol        
-     -analytic -1.12994E+1 0E+0 8.08267E+3 0E+0 0E+0
+EuOCl = +1.000Eu+3     -2.000H+       +1.000Cl-      +1.000H2O      
+      log_k       +15.81            #95SPA/BRU
+      delta_h     -154.735  #kJ/mol 
+#     Enthalpy of formation: -903.500  kJ/mol  98BUR/PET
+      -analytic 	-11.29841E+0   00.00000E+0    80.82372E+2    00.00000E+0    00.00000E+0    
 
 EuPO4:H2O(cr)
-EuPO4:H2O     = 1.000Eu+3     - 2.000H+     + 1.000H2(PO4)-     + 1.000H2O
-     log_k    -6.440     #97LIU/BYR
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic -6.44E+0 0E+0 0E+0 0E+0 0E+0
+EuPO4:H2O = +1.000Eu+3     -2.000H+       +1.000H2(PO4)- +1.000H2O      
+      log_k       -6.44             #97LIU/BYR
+      -analytic 	-64.40000E-1   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
 
 EuSO4(s)
-EuSO4     = 1.000Eu+3     + 1.000SO4-2     + 0.500H2O     - 1.000H+     - 0.250O2
-     log_k    18.975     #95SPA/BRU
-     delta_h -232.746    #kJ/mol        
-     # Enthalpy of formation:           -1421.807        #kJ/mol        
-     -analytic -2.18002E+1 0E+0 1.21571E+4 0E+0 0E+0
+EuSO4 = +1.000Eu+3     +1.000e-       +1.000SO4-2    
+      log_k       -2.52             #95SPA/BRU
+      delta_h     -92.864   #kJ/mol 
+#     Enthalpy of formation: -1421.801 kJ/mol  
+      -analytic 	-18.78907E+0   00.00000E+0    48.50625E+2    00.00000E+0    00.00000E+0    
 
 Fayalite
-Fe2(SiO4)      = 2.000Fe+2     - 4.000H+     + 1.000H4(SiO4)
-     log_k    19.510     
-     delta_h -163.054    #kJ/mol        
-     # Enthalpy of formation:           -1478.14        #kJ/mol        #95ROB/HEM
-     -analytic -9.05579E+0 0E+0 8.51689E+3 0E+0 0E+0
+Fe2(SiO4)  = +2.000Fe+2     -4.000H+       +1.000H4(SiO4) 
+      log_k       +19.55            
+      delta_h     -163.644  #kJ/mol 
+#     Enthalpy of formation: -1478.140 kJ/mol  95ROB/HEM
+      -analytic 	-91.19198E-1   00.00000E+0    85.47721E+2    00.00000E+0    00.00000E+0    
+
+Fe(alpha,cr)
+Fe = +1.000Fe+2     +2.000e-       
+      log_k       +15.89            
+      delta_h     -90.295   #kJ/mol 
+#     Enthalpy of formation: +0.000    kJ/mol  13LEM/BER
+      -analytic 	70.99504E-3    00.00000E+0    47.16436E+2    00.00000E+0    00.00000E+0    
 
 Fe(OH)2(cr)
-Fe(OH)2     = 1.000Fe+2     - 2.000H+     + 2.000H2O
-     log_k    12.760     
-     delta_h  -99.056    #kJ/mol        
-     # Enthalpy of formation:           -574.011        #kJ/mol        
-     -analytic -4.59384E+0 0E+0 5.17405E+3 0E+0 0E+0
+Fe(OH)2 = +1.000Fe+2     -2.000H+       +2.000H2O      
+      log_k       +12.78            
+      delta_h     -87.915   #kJ/mol 
+#     Enthalpy of formation: -574.040  kJ/mol  98CHA in 04CHI
+      -analytic 	-26.22047E-1   00.00000E+0    45.92120E+2    00.00000E+0    00.00000E+0    
 
 Fe(PO4)(cr)
-Fe(PO4)     = 1.000Fe+3     - 2.000H+     + 1.000H2(PO4)-
-     log_k    -6.240     #NAGRA, TR 91-18; F.J. PEARSON, U. BERNER, W. HUMMEL; Nagra thermochemical data base, supplemental data 05/92 (provient de la base 0391 MINEQL- PSY)
-     delta_h  -18.600    #kJ/mol        
-     # Enthalpy of formation:           -1333        #kJ/mol        
-     -analytic -9.49858E+0 0E+0 9.71544E+2 0E+0 0E+0
+Fe(PO4) = +1.000Fe+3     -2.000H+       +1.000H2(PO4)- 
+      log_k       -1.39             
+      delta_h     -85.096   #kJ/mol 
+#     Enthalpy of formation: -1267.560 kJ/mol  20LEM/PAL
+      -analytic 	-16.29818E+0   00.00000E+0    44.44874E+2    00.00000E+0    00.00000E+0    
 
-Fe(s)
-Fe     = 1.000Fe+2     + 1.000H2O     - 2.000H+     - 0.500O2
-     log_k    58.850     #95PAR/KHO in 98CHI
-     delta_h -369.763    #kJ/mol        
-     # Enthalpy of formation:           0        #kJ/mol        
-     -analytic -5.9296E+0 0E+0 1.9314E+4 0E+0 0E+0
+Fe0.932O(s)
+Fe0.932O = +0.932Fe+2     -2.000H+       -0.136e-       +1.000H2O      
+      log_k       +13.51            
+      delta_h     -104.185  #kJ/mol 
+#     Enthalpy of formation: -265.800  kJ/mol  20LEM/PAL
+      -analytic 	-47.42428E-1   00.00000E+0    54.41962E+2    00.00000E+0    00.00000E+0    
 
 Fe1.04Se(beta)
-Fe1.04Se     = 1.040Fe+2     - 1.080H+     + 1.000HSe-     + 0.040H2O     - 0.020O2
-     log_k    -1.680     
-     delta_h  -20.891    #kJ/mol        
-     # Enthalpy of formation:           -69.6        #kJ/mol        #05OLI/NOL
-     -analytic -5.34026E+0 0E+0 1.09119E+3 0E+0 0E+0
+Fe1.04Se = +1.040Fe+2     -1.000H+       +0.080e-       +1.000HSe-     
+      log_k       -3.38             
+      delta_h     -10.007   #kJ/mol 
+#     Enthalpy of formation: -69.600   kJ/mol  05OLI/NOL
+      -analytic 	-51.33151E-1   00.00000E+0    52.27020E+1    00.00000E+0    00.00000E+0    
 
 Fe2(SeO3)3:6H2O(s)
-Fe2(SeO3)3:6H2O     = 2.000Fe+3     + 3.000SeO3-2     + 6.000H2O
-     log_k   -41.580     #05OLI/NOL
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic -4.158E+1 0E+0 0E+0 0E+0 0E+0
+Fe2(SeO3)3:6H2O = +2.000Fe+3     +3.000SeO3-2   +6.000H2O      
+      log_k       -41.58            #05OLI/NOL
+      -analytic 	-41.58000E+0   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
+Fe3O4(s)
+Fe3O4 = +2.000Fe+3     +1.000Fe+2     -8.000H+       +4.000H2O      
+      log_k       +12.60            #18BRU/GON
+      -analytic 	12.60000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
 
 Fe3Se4(gamma)
-Fe3Se4     = 3.000Fe+2     - 2.000H+     + 4.000HSe-     - 1.000H2O     + 0.500O2
-     log_k   -68.590     
-     delta_h  301.963    #kJ/mol        
-     # Enthalpy of formation:           -235        #kJ/mol        #05OLI/NOL
-     -analytic -1.56884E+1 0E+0 -1.57726E+4 0E+0 0E+0
-
-Fe5(OH)(PO4)3(s)
-Fe5(OH)(PO4)3     = 5.000Fe+2     - 7.000H+     + 3.000H2(PO4)-     + 1.000H2O
-     log_k  -402.320     #96FAL/REA
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic -4.0232E+2 0E+0 0E+0 0E+0 0E+0
+Fe3Se4 = +3.000Fe+2     -4.000H+       -2.000e-       +4.000HSe-     
+      log_k       -25.53            
+      delta_h     +21.315   #kJ/mol 
+#     Enthalpy of formation: -235.000  kJ/mol  05OLI/NOL
+      -analytic 	-21.79577E+0   00.00000E+0    -11.13360E+2   00.00000E+0    00.00000E+0    
 
 Fe7Se8(alfa)
-Fe7Se8     = 7.000Fe+2     - 6.000H+     + 8.000HSe-     - 1.000H2O     + 0.500O2
-     log_k   -78.590     
-     delta_h  227.663    #kJ/mol        
-     # Enthalpy of formation:           -463.5        #kJ/mol        #05OLI/NOL
-     -analytic -3.87052E+1 0E+0 -1.18916E+4 0E+0 0E+0
+Fe7Se8 = +7.000Fe+2     -8.000H+       -2.000e-       +8.000HSe-     
+      log_k       -35.44            
+      delta_h     -54.165   #kJ/mol 
+#     Enthalpy of formation: -463.500  kJ/mol  05OLI/NOL
+      -analytic 	-44.92930E+0   00.00000E+0    28.29235E+2    00.00000E+0    00.00000E+0    
 
 FeAl2O4(s)
-FeAl2O4     = 1.000Fe+2     + 2.000Al+3     - 8.000H+     + 4.000H2O
-     log_k    27.200     #96FAL/REA
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 2.72E+1 0E+0 0E+0 0E+0 0E+0
+FeAl2O4 = +1.000Fe+2     +2.000Al+3     -8.000H+       +4.000H2O      
+      log_k       +27.20            #96FAL/REA
+      -analytic 	27.20000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
+FeF2(cr)
+FeF2 = +1.000Fe+2     +2.000F-       
+      log_k       -2.76             
+      delta_h     -48.895   #kJ/mol 
+#     Enthalpy of formation: -712.100  kJ/mol  13LEM/BER
+      -analytic 	-11.32604E+0   00.00000E+0    25.53964E+2    00.00000E+0    00.00000E+0    
 
 FeMoO4(s)
-FeMoO4     = 1.000Fe+2     + 1.000MoO4-2
-     log_k    -8.350     
-     delta_h  -11.534    #kJ/mol        
-     # Enthalpy of formation:           -1075.466        #kJ/mol        
-     -analytic -1.03707E+1 0E+0 6.02462E+2 0E+0 0E+0
+FeMoO4 = +1.000Fe+2     +1.000MoO4-2   
+      log_k       -8.32             
+      delta_h     -11.893   #kJ/mol 
+#     Enthalpy of formation: -1075.402 kJ/mol  
+      -analytic 	-10.40356E+0   00.00000E+0    62.12147E+1    00.00000E+0    00.00000E+0    
 
 FeO(s)
-FeO     = 1.000Fe+2     - 2.000H+     + 1.000H2O
-     log_k    13.370     #95ROB/HEM
-     delta_h -103.830    #kJ/mol        
-     # Enthalpy of formation:           -272        #kJ/mol        
-     -analytic -4.82021E+0 0E+0 5.42341E+3 0E+0 0E+0
-
-FeS(am)
-FeS     = 1.000Fe+2     - 1.000H+     + 1.000HS-
-     log_k    -2.950     #91DAV
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic -2.95E+0 0E+0 0E+0 0E+0 0E+0
+FeO = +1.000Fe+2     -2.000H+       +1.000H2O      
+      log_k       +13.39            
+      delta_h     -104.125  #kJ/mol 
+#     Enthalpy of formation: -272.000  kJ/mol  95ROB/HEM
+      -analytic 	-48.51917E-1   00.00000E+0    54.38828E+2    00.00000E+0    00.00000E+0    
+      -Vm       12.000
 
 Ferrihydrite(am)
-Fe(OH)3     = 1.000Fe+3     - 3.000H+     + 3.000H2O
-     log_k     2.540     #63SCH/MIC
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 2.54E+0 0E+0 0E+0 0E+0 0E+0
+Fe(OH)3 = +1.000Fe+3     -3.000H+       +3.000H2O      
+      log_k       +3.92             #21RIB/BEG from 04MAJ/NAV
+      -analytic 	39.20000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
+Ferrihydrite(cr)
+Fe(OH)3 = +1.000Fe+3     -3.000H+       +3.000H2O      
+      log_k       +1.22             #21RIB/BEG from 05GRI
+      -analytic 	12.20000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
+Ferrihydrite(s)
+Fe(OH)3 = +1.000Fe+3     -3.000H+       +3.000H2O      
+      log_k       +2.78             #21RIB/BEG from 63SCH/MIC
+      -analytic 	27.80000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
 
 Ferroselite
-FeSe2     = 1.000Fe+2     + 2.000HSe-     - 1.000H2O     + 0.500O2
-     log_k   -60.120     #05OLI/NOL
-     delta_h  327.063    #kJ/mol        
-     # Enthalpy of formation:           -108.7        #kJ/mol        #05OLI/NOL
-     -analytic -2.82111E+0 0E+0 -1.70837E+4 0E+0 0E+0
+FeSe2 = +1.000Fe+2     -2.000H+       -2.000e-       +2.000HSe-     
+      log_k       -17.10            
+      delta_h     +47.005   #kJ/mol 
+#     Enthalpy of formation: -108.700  kJ/mol  05OLI/NOL
+      -analytic 	-88.65077E-1   00.00000E+0    -24.55242E+2   00.00000E+0    00.00000E+0    
 
 Ferrosilite
-FeSiO3     = 1.000Fe+2     - 2.000H+     + 1.000H4(SiO4)     - 1.000H2O
-     log_k    32.710     #95TRO: CEA, N.T.SESD n° 95/49, L. TROTIGNON avril 1996; Critique et sélection de données thermodynamiques en vue de modéliser les équilibres minéral - solution, rapport annuel 1995
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 3.271E+1 0E+0 0E+0 0E+0 0E+0
+FeSiO3 = +1.000Fe+2     -2.000H+       +1.000H4(SiO4) -1.000H2O      
+      log_k       +32.71            #95TRO: CEA, N.T.SESD n° 95/49, L. TROTIGNON avril 1996; Critique et sélection de données thermodynamiques en vue de modéliser les équilibres minéral - solution, rapport annuel 1995
+      -analytic 	32.71000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
 
-Ferryhydrite
-Fe(OH)3     = 1.000Fe+3     - 3.000H+     + 3.000H2O
-     log_k     1.190     #05GRI
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 1.19E+0 0E+0 0E+0 0E+0 0E+0
+FeS(am)
+FeS = +1.000Fe+2     -1.000H+       +1.000HS-      
+      log_k       -2.95             #91DAV
+      -analytic 	-29.50000E-1   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
 
 Fluorapatite
-Ca5F(PO4)3     = 5.000Ca+2     - 6.000H+     + 1.000F-     + 3.000H2(PO4)-
-     log_k    -0.910     #74HAG
-     delta_h -115.603    #kJ/mol        
-     # Enthalpy of formation:           -6842.547        #kJ/mol        
-     -analytic -2.11627E+1 0E+0 6.03836E+3 0E+0 0E+0
+Ca5F(PO4)3 = +5.000Ca+2     -6.000H+       +1.000F-       +3.000H2(PO4)- 
+      log_k       -0.91             #74HAG
+      delta_h     -115.603  #kJ/mol 
+#     Enthalpy of formation: -6842.544 kJ/mol  
+      -analytic 	-21.16278E+0   00.00000E+0    60.38365E+2    00.00000E+0    00.00000E+0    
+      -Vm       157.600
 
 Fluorite
-CaF2     = 1.000Ca+2     + 2.000F-
-     log_k   -10.600     
-     delta_h  19.623     #kJ/mol        
-     # Enthalpy of formation:           -1233.323        #kJ/mol        
-     -analytic -7.1622E+0 0E+0 -1.02498E+3 0E+0 0E+0
+CaF2 = +1.000Ca+2     +2.000F-       
+      log_k       -10.60            #96FAL/REA
+      delta_h     +19.623   #kJ/mol 90NOR/PLU
+#     Enthalpy of formation: -1233.323 kJ/mol  
+      -analytic 	-71.62198E-1   00.00000E+0    -10.24981E+2   00.00000E+0    00.00000E+0    
+      -Vm       24.540
 
 Foshagite
-Ca4Si3O9(OH)2:0.5H2O     = 4.000Ca+2     - 8.000H+     + 3.000H4(SiO4)     - 0.500H2O
-     log_k    65.960     #10BLA/BOU1
-     delta_h -380.237    #kJ/mol        
-     # Enthalpy of formation:           -6032.43        #kJ/mol        #56NEW
-     -analytic -6.54565E-1 0E+0 1.98611E+4 0E+0 0E+0
+Ca4Si3O9(OH)2:0.5H2O = +4.000Ca+2     -8.000H+       +3.000H4(SiO4) -0.500H2O      
+      log_k       +65.96            #10BLA/BOU1
+      delta_h     -380.237  #kJ/mol 
+#     Enthalpy of formation: -6032.430 kJ/mol  56NEW
+      -analytic 	-65.46629E-2   00.00000E+0    19.86116E+3    00.00000E+0    00.00000E+0    
+      -Vm       160.660
 
 Friedel-salt
-Ca4Al2(OH)12Cl2:4H2O      = 4.000Ca+2     + 2.000Al+3     - 12.000H+     + 2.000Cl-     + 16.000H2O
-     log_k    74.930     #10BLA/BOU2
-     delta_h -486.200    #kJ/mol        
-     # Enthalpy of formation:           -7670.04        #kJ/mol        #76HOU/STE
-     -analytic -1.02485E+1 0E+0 2.5396E+4 0E+0 0E+0
+Ca4Al2(OH)12Cl2:4H2O  = +4.000Ca+2     +2.000Al+3     -12.000H+      +2.000Cl-      +16.000H2O     
+      log_k       +74.93            #10BLA/BOU2
+      delta_h     -486.200  #kJ/mol 
+#     Enthalpy of formation: -7670.040 kJ/mol  76HOU/STE
+      -analytic 	-10.24858E+0   00.00000E+0    25.39599E+3    00.00000E+0    00.00000E+0    
+      -Vm       276.240
 
 Galena
-PbS     = 1.000Pb+2     - 1.000H+     + 1.000HS-
-     log_k   -14.840     
-     delta_h  82.940     #kJ/mol        
-     # Enthalpy of formation:           -98.32        #kJ/mol        #98CHA
-     -analytic -3.09557E-1 0E+0 -4.33225E+3 0E+0 0E+0
+PbS = +1.000Pb+2     -1.000H+       +1.000HS-      
+      log_k       -14.84            
+      delta_h     +82.940   #kJ/mol 
+#     Enthalpy of formation: -98.320   kJ/mol  98CHA
+      -analytic 	-30.95357E-2   00.00000E+0    -43.32258E+2   00.00000E+0    00.00000E+0    
 
 Gaylussite
-CaNa2(CO3)2:5H2O     = 1.000Ca+2     + 2.000Na+     + 2.000CO3-2     + 5.000H2O
-     log_k    -9.430     #99KON/KON
-     delta_h  31.099     #kJ/mol        
-     # Enthalpy of formation:           -3834.389        #kJ/mol        
-     -analytic -3.9817E+0 0E+0 -1.62441E+3 0E+0 0E+0
+CaNa2(CO3)2:5H2O = +1.000Ca+2     +2.000Na+      +2.000CO3-2    +5.000H2O      
+      log_k       -9.43             #99KON/KON
+      delta_h     +31.099   #kJ/mol 
+#     Enthalpy of formation: -3834.387 kJ/mol  
+      -analytic 	-39.81689E-1   00.00000E+0    -16.24414E+2   00.00000E+0    00.00000E+0    
 
 Gibbsite
-Al(OH)3     = 1.000Al+3     - 3.000H+     + 3.000H2O
-     log_k     7.740     #95POK/HEL
-     delta_h -102.759    #kJ/mol        
-     # Enthalpy of formation:           -1293.131        #kJ/mol        
-     -analytic -1.02626E+1 0E+0 5.36747E+3 0E+0 0E+0
+Al(OH)3 = +1.000Al+3     -3.000H+       +3.000H2O      
+      log_k       +7.74             #95POK/HEL
+      delta_h     -102.784  #kJ/mol 
+#     Enthalpy of formation: -1293.105 kJ/mol  
+      -analytic 	-10.26698E+0   00.00000E+0    53.68782E+2    00.00000E+0    00.00000E+0    
+      -Vm       31.960
 
 Gismondine
-Ca2Al4Si4O16:9H2O     = 2.000Ca+2     + 4.000Al+3     - 16.000H+     + 4.000H4(SiO4)     + 9.000H2O
-     log_k    39.010     
-     delta_h -477.046    #kJ/mol        
-     # Enthalpy of formation:           -11179.8        #kJ/mol        #89CHE/RIM
-     -analytic -4.45647E+1 0E+0 2.49178E+4 0E+0 0E+0
+Ca2Al4Si4O16:9H2O = +2.000Ca+2     +4.000Al+3     -16.000H+      +4.000H4(SiO4) +9.000H2O      
+      log_k       +38.97            
+      delta_h     -477.046  #kJ/mol 
+#     Enthalpy of formation: -11179.800kJ/mol  89CHE/RIM
+      -analytic 	-44.60487E+0   00.00000E+0    24.91785E+3    00.00000E+0    00.00000E+0    
+      -Vm       315.070
 
 Glaserite
-Na2K6(SO4)4     = 6.000K+     + 2.000Na+     + 4.000SO4-2
-     log_k    -7.610     #80HAR/WEA
-     delta_h  78.360     #kJ/mol        
-     # Enthalpy of formation:           -5709.24        #kJ/mol        
-     -analytic 6.11806E+0 0E+0 -4.09302E+3 0E+0 0E+0
+Na2K6(SO4)4 = +6.000K+       +2.000Na+      +4.000SO4-2    
+      log_k       -7.61             #80HAR/WEA
+      delta_h     +78.360   #kJ/mol 
+#     Enthalpy of formation: -5709.240 kJ/mol  80HAR/WEA
+      -analytic 	61.18083E-1    00.00000E+0    -40.93028E+2   00.00000E+0    00.00000E+0    
 
 Glauberite
-Na2Ca(SO4)2     = 1.000Ca+2     + 2.000Na+     + 2.000SO4-2
-     log_k     1.970     #84HAR/MOL
-     delta_h  -13.160    #kJ/mol        
-     # Enthalpy of formation:           -2829.2        #kJ/mol        #82WAG/EVA
-     -analytic -3.3553E-1 0E+0 6.87394E+2 0E+0 0E+0
+Na2Ca(SO4)2 = +1.000Ca+2     +2.000Na+      +2.000SO4-2    
+      log_k       +1.97             #84HAR/MOL
+      delta_h     -13.160   #kJ/mol 
+#     Enthalpy of formation: -2829.200 kJ/mol  82WAG/EVA
+      -analytic 	-33.55330E-2   00.00000E+0    68.73947E+1    00.00000E+0    00.00000E+0    
 
 Glauconite
-(K0.75Mg0.25Fe1.5Al0.25)(Al0.25Si3.75)O10(OH)2     = 0.250Mg+2     + 0.750K+     + 1.250Fe+3     + 0.250Fe+2     + 0.500Al+3     - 7.000H+     + 3.750H4(SiO4)     - 3.000H2O
-     log_k     1.860     
-     delta_h -129.662    #kJ/mol        
-     # Enthalpy of formation:           -5151.13        #kJ/mol        #15BLA/VIE
-     -analytic -2.08558E+1 0E+0 6.77271E+3 0E+0 0E+0
+(K0.75Mg0.25Fe1.5Al0.25)(Al0.25Si3.75)O10(OH)2 = +0.250Mg+2     +0.750K+       +1.250Fe+3     +0.250Fe+2     +0.500Al+3     -7.000H+       +3.750H4(SiO4) -3.000H2O      
+      log_k       +1.84             
+      delta_h     -131.056  #kJ/mol 
+#     Enthalpy of formation: -5151.130 kJ/mol  15BLA/VIE
+      -analytic 	-21.12003E+0   00.00000E+0    68.45532E+2    00.00000E+0    00.00000E+0    
+      -Vm       139.760
 
 Goethite
-FeOOH     = 1.000Fe+3     - 3.000H+     + 2.000H2O
-     log_k     0.390     #63SCH/MIC
-     delta_h  -61.522    #kJ/mol        
-     # Enthalpy of formation:           -559.124        #kJ/mol        
-     -analytic -1.03882E+1 0E+0 3.21351E+3 0E+0 0E+0
+FeOOH = +1.000Fe+3     -3.000H+       +2.000H2O      
+      log_k       +0.17             
+      delta_h     -61.256   #kJ/mol 
+#     Enthalpy of formation: -560.460  kJ/mol  13LEM/BER
+      -analytic 	-10.56159E+0   00.00000E+0    31.99624E+2    00.00000E+0    00.00000E+0    
+      -Vm       20.820
+
+GR-Cl
+Fe3Fe(OH)8Cl = +4.000Fe+2     -8.000H+       -1.000e-       +1.000Cl-      +8.000H2O      
+      log_k       +41.80            
+      -analytic 	41.80000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
+GR-CO3
+Fe4Fe2(OH)12CO3:2H2O = +6.000Fe+2     -12.000H+      -2.000e-       +1.000CO3-2    +14.000H2O     
+      log_k       +55.50            
+      -analytic 	55.50000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
 
 Greenalite
-Fe3Si2O5(OH)4     = 3.000Fe+2     - 6.000H+     + 2.000H4(SiO4)     + 1.000H2O
-     log_k    21.770     
-     delta_h -177.218    #kJ/mol        
-     # Enthalpy of formation:           -3301        #kJ/mol        #83MIY/KLE
-     -analytic -9.27722E+0 0E+0 9.25673E+3 0E+0 0E+0
+Fe3Si2O5(OH)4 = +3.000Fe+2     -6.000H+       +2.000H4(SiO4) +1.000H2O      
+      log_k       +21.82            
+      delta_h     -178.103  #kJ/mol 
+#     Enthalpy of formation: -3301.000 kJ/mol  83MIY/KLE
+      -analytic 	-93.82306E-1   00.00000E+0    93.02968E+2    00.00000E+0    00.00000E+0    
+      -Vm       115.000
+
+Greigite
+Fe3S4 = +3.000Fe+2     -4.000H+       -2.000e-       +4.000HS-      
+      log_k       -15.03            
+      -analytic 	-15.03000E+0   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
+GR-SO4
+Fe4Fe2(OH)12SO4 = +6.000Fe+2     -12.000H+      -2.000e-       +1.000SO4-2    +12.000H2O     
+      log_k       +58.30            
+      -analytic 	58.30000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
 
 Gypsum
-CaSO4:2H2O     = 1.000Ca+2     + 1.000SO4-2     + 2.000H2O
-     log_k    -4.610     
-     delta_h  -1.050     #kJ/mol        
-     # Enthalpy of formation:           -2022.95        #kJ/mol        #87GAR/PAR
-     -analytic -4.79395E+0 0E+0 5.48452E+1 0E+0 0E+0
+CaSO4:2H2O = +1.000Ca+2     +1.000SO4-2    +2.000H2O      
+      log_k       -4.61             
+      delta_h     -1.050    #kJ/mol 
+#     Enthalpy of formation: -2022.950 kJ/mol  87GAR/PAR
+      -analytic 	-47.93952E-1   00.00000E+0    54.84532E+0    00.00000E+0    00.00000E+0    
+      -Vm       74.690
 
 Gyrolite
-Ca2Si3O7.5(OH):2H2O     = 2.000Ca+2     - 4.000H+     + 3.000H4(SiO4)     - 1.500H2O
-     log_k    22.340     #10BLA/BOU1
-     delta_h -122.847    #kJ/mol        
-     # Enthalpy of formation:           -4917.99        #kJ/mol        #10BLA/BOU1
-     -analytic 8.18161E-1 0E+0 6.41674E+3 0E+0 0E+0
+Ca2Si3O7.5(OH):2H2O = +2.000Ca+2     -4.000H+       +3.000H4(SiO4) -1.500H2O      
+      log_k       +22.34            #10BLA/BOU1
+      delta_h     -122.847  #kJ/mol 
+#     Enthalpy of formation: -4917.990 kJ/mol  10BLA/BOU1
+      -analytic 	81.81294E-2    00.00000E+0    64.16746E+2    00.00000E+0    00.00000E+0    
+      -Vm       137.340
 
 H2MoO4(s)
-H2MoO4     = 2.000H+     + 1.000MoO4-2
-     log_k   -13.170     
-     delta_h  48.763     #kJ/mol        
-     # Enthalpy of formation:           -1045.763        #kJ/mol        
-     -analytic -4.6271E+0 0E+0 -2.54707E+3 0E+0 0E+0
+H2MoO4 = +2.000H+       +1.000MoO4-2   
+      log_k       -13.17            
+      delta_h     +48.763   #kJ/mol 
+#     Enthalpy of formation: -1045.763 kJ/mol  
+      -analytic 	-46.27089E-1   00.00000E+0    -25.47069E+2   00.00000E+0    00.00000E+0    
 
 H3Cit:H2O(cr)
-H3Cit:H2O     = 3.000H+     + 1.000Cit-3     + 1.000H2O
-     log_k   -12.940     #05HUM/AND
-     delta_h  32.710     #kJ/mol        
-     # Enthalpy of formation:           -1838.46        #kJ/mol        
-     -analytic -7.20946E+0 0E+0 -1.70856E+3 0E+0 0E+0
+H3Cit:H2O = +3.000H+       +1.000Cit-3    +1.000H2O      
+      log_k       -12.94            #05HUM/AND
+      delta_h     +32.710   #kJ/mol 05HUM/AND
+#     Enthalpy of formation: -1838.460 kJ/mol  
+      -analytic 	-72.09454E-1   00.00000E+0    -17.08562E+2   00.00000E+0    00.00000E+0    
 
 H4Edta(cr)
-H4Edta     = 4.000H+     + 1.000Edta-4
-     log_k   -27.220     #05HUM/AND
-     delta_h  55.000     #kJ/mol        
-     # Enthalpy of formation:           -1759.8        #kJ/mol        
-     -analytic -1.75844E+1 0E+0 -2.87285E+3 0E+0 0E+0
-
-HBeidellite-Ca
-Ca0.17Al2.34Si3.66O10(OH)2:4.45H2O     = 0.170Ca+2     + 2.340Al+3     - 7.360H+     + 3.660H4(SiO4)     + 1.810H2O
-     log_k     2.110     
-     delta_h -160.492    #kJ/mol        
-     # Enthalpy of formation:           -7056.996        #kJ/mol        #13BLA/VI; 11VIE/BLA
-     -analytic -2.6007E+1 0E+0 8.38307E+3 0E+0 0E+0
-
-HBeidellite-K
-K0.34Al2.34Si3.66O10(OH)2:1.96H2O     = 0.340K+     + 2.340Al+3     - 7.360H+     + 3.660H4(SiO4)     - 0.680H2O
-     log_k     2.240     
-     delta_h -167.142    #kJ/mol        
-     # Enthalpy of formation:           -6332.047        #kJ/mol        #13BLA/VI; 11VIE/BLA
-     -analytic -2.7042E+1 0E+0 8.73042E+3 0E+0 0E+0
-
-HBeidellite-Mg
-Mg0.17Al2.34Si3.66O10(OH)2:4.61H2O     = 0.170Mg+2     + 2.340Al+3     - 7.360H+     + 3.660H4(SiO4)     + 1.970H2O
-     log_k     2.240     
-     delta_h -159.892    #kJ/mol        
-     # Enthalpy of formation:           -7090.409        #kJ/mol        #13BLA/VI; 11VIE/BLA
-     -analytic -2.57718E+1 0E+0 8.35173E+3 0E+0 0E+0
-
-HBeidellite-Na
-Na0.34Al2.34Si3.66O10(OH)2:3.84H2O     = 0.340Na+     + 2.340Al+3     - 7.360H+     + 3.660H4(SiO4)     + 1.200H2O
-     log_k     1.860     
-     delta_h -171.523    #kJ/mol        
-     # Enthalpy of formation:           -6861.015        #kJ/mol        #13BLA/VI; 11VIE/BLA
-     -analytic -2.81895E+1 0E+0 8.95926E+3 0E+0 0E+0
-
-HMontmorillonite-BCCa
-Ca0.17Mg0.34Al1.66Si4O10(OH)2:4.45H2O     = 0.170Ca+2     + 0.340Mg+2     + 1.660Al+3     - 6.000H+     + 4.000H4(SiO4)     + 0.450H2O
-     log_k     2.200     
-     delta_h -118.557    #kJ/mol        
-     # Enthalpy of formation:           -6999.676        #kJ/mol        #13BLA/VI; 11VIE/BLA
-     -analytic -1.85703E+1 0E+0 6.19265E+3 0E+0 0E+0
-
-HMontmorillonite-BCK
-K0.34Mg0.34Al1.66Si4O10(OH)2:1.96H2O     = 0.340Mg+2     + 0.340K+     + 1.660Al+3     - 6.000H+     + 4.000H4(SiO4)     - 2.040H2O
-     log_k     2.090     
-     delta_h -123.828    #kJ/mol        
-     # Enthalpy of formation:           -6276.107        #kJ/mol        #13BLA/VI; 11VIE/BLA
-     -analytic -1.96037E+1 0E+0 6.46798E+3 0E+0 0E+0
-
-HMontmorillonite-BCMg
-Mg0.17Mg0.34Al1.66Si4O10(OH)2:4.61H2O     = 0.510Mg+2     + 1.660Al+3     - 6.000H+     + 4.000H4(SiO4)     + 0.610H2O
-     log_k     2.350     
-     delta_h -118.107    #kJ/mol        
-     # Enthalpy of formation:           -7032.939        #kJ/mol        #13BLA/VI; 11VIE/BLA
-     -analytic -1.83414E+1 0E+0 6.16915E+3 0E+0 0E+0
-
-HMontmorillonite-BCNa
-Na0.34Mg0.34Al1.66Si4O10(OH)2:3.84H2O     = 0.340Mg+2     + 0.340Na+     + 1.660Al+3     - 6.000H+     + 4.000H4(SiO4)     - 0.160H2O
-     log_k     1.790     
-     delta_h -128.688    #kJ/mol        
-     # Enthalpy of formation:           -6804.595        #kJ/mol        #13BLA/VI; 11VIE/BLA
-     -analytic -2.07551E+1 0E+0 6.72183E+3 0E+0 0E+0
-
-HMontmorillonite-HCCa
-Ca0.3Mg0.6Al1.4Si4O10(OH)2:4.45H2O     = 0.300Ca+2     + 0.600Mg+2     + 1.400Al+3     - 6.000H+     + 4.000H4(SiO4)     + 0.450H2O
-     log_k     6.180     
-     delta_h -134.133    #kJ/mol        
-     # Enthalpy of formation:           -7036.126        #kJ/mol        #13BLA/VI; 11VIE/BLA
-     -analytic -1.73191E+1 0E+0 7.00624E+3 0E+0 0E+0
-
-HMontmorillonite-HCK
-K0.6Mg0.6Al1.4Si4O10(OH)2:1.96H2O     = 0.600Mg+2     + 0.600K+     + 1.400Al+3     - 6.000H+     + 4.000H4(SiO4)     - 2.040H2O
-     log_k     4.260     
-     delta_h -119.730    #kJ/mol        
-     # Enthalpy of formation:           -6327.197        #kJ/mol        #13BLA/VI; 11VIE/BLA
-     -analytic -1.67158E+1 0E+0 6.25392E+3 0E+0 0E+0
-
-HMontmorillonite-HCMg
-Mg0.3Mg0.6Al1.4Si4O10(OH)2:4.61H2O     = 0.900Mg+2     + 1.400Al+3     - 6.000H+     + 4.000H4(SiO4)     + 0.610H2O
-     log_k     6.500     
-     delta_h -133.713    #kJ/mol        
-     # Enthalpy of formation:           -7059.479        #kJ/mol        #13BLA/VI; 11VIE/BLA
-     -analytic -1.69255E+1 0E+0 6.98431E+3 0E+0 0E+0
-
-HMontmorillonite-HCNa
-Na0.6Mg0.6Al1.4Si4O10(OH)2:3.84H2O     = 0.600Mg+2     + 0.600Na+     + 1.400Al+3     - 6.000H+     + 4.000H4(SiO4)     - 0.160H2O
-     log_k     4.560     
-     delta_h -132.493    #kJ/mol        
-     # Enthalpy of formation:           -6844.715        #kJ/mol        #13BLA/VI; 11VIE/BLA
-     -analytic -1.86517E+1 0E+0 6.92058E+3 0E+0 0E+0
-
-HNontronite-Ca
-Ca0.17Fe1.67Al0.67Si3.66O10(OH)2:4.45H2O     = 0.170Ca+2     + 1.670Fe+3     + 0.670Al+3     - 7.360H+     + 3.660H4(SiO4)     + 1.810H2O
-     log_k    -2.830     
-     delta_h -109.854    #kJ/mol        
-     # Enthalpy of formation:           -6290.336        #kJ/mol        #13BLA/VI; 11VIE/BLA
-     -analytic -2.20756E+1 0E+0 5.73807E+3 0E+0 0E+0
-
-HNontronite-K
-K0.34Fe1.67Al0.67Si3.66O10(OH)2:1.96H2O     = 0.340K+     + 1.670Fe+3     + 0.670Al+3     - 7.360H+     + 3.660H4(SiO4)     - 0.680H2O
-     log_k    -2.700     
-     delta_h -116.514    #kJ/mol        
-     # Enthalpy of formation:           -5565.377        #kJ/mol        #13BLA/VI; 11VIE/BLA
-     -analytic -2.31123E+1 0E+0 6.08594E+3 0E+0 0E+0
-
-HNontronite-Mg
-Mg0.17Fe1.67Al0.67Si3.66O10(OH)2:4.61H2O     = 0.170Mg+2     + 1.670Fe+3     + 0.670Al+3     - 7.360H+     + 3.660H4(SiO4)     + 1.970H2O
-     log_k    -2.530     
-     delta_h -109.254    #kJ/mol        
-     # Enthalpy of formation:           -6323.749        #kJ/mol        #13BLA/VI; 11VIE/BLA
-     -analytic -2.16705E+1 0E+0 5.70673E+3 0E+0 0E+0
-
-HNontronite-Na
-Na0.34Fe1.67Al0.67Si3.66O10(OH)2:3.84H2O     = 0.340Na+     + 1.670Fe+3     + 0.670Al+3     - 7.360H+     + 3.660H4(SiO4)     + 1.200H2O
-     log_k    -3.090     
-     delta_h -120.885    #kJ/mol        
-     # Enthalpy of formation:           -6094.355        #kJ/mol        #13BLA/VI; 11VIE/BLA
-     -analytic -2.42681E+1 0E+0 6.31425E+3 0E+0 0E+0
-
-HSaponite-Ca
-Ca0.17Mg3Al0.34Si3.66O10(OH)2:4.45H2O     = 0.170Ca+2     + 3.000Mg+2     + 0.340Al+3     - 7.360H+     + 3.660H4(SiO4)     + 1.810H2O
-     log_k    28.390     
-     delta_h -239.662    #kJ/mol        
-     # Enthalpy of formation:           -7302.026        #kJ/mol        #13BLA/VI; 11VIE/BLA
-     -analytic -1.35969E+1 0E+0 1.25184E+4 0E+0 0E+0
-
-HSaponite-FeCa
-Ca0.17Mg2FeAl0.34Si3.66O10(OH)2:4.45H2O     = 0.170Ca+2     + 2.000Mg+2     + 1.000Fe+2     + 0.340Al+3     - 7.360H+     + 3.660H4(SiO4)     + 1.810H2O
-     log_k    27.980     
-     delta_h -235.552    #kJ/mol        
-     # Enthalpy of formation:           -6929.136        #kJ/mol        #13BLA/VI; 11VIE/BLA
-     -analytic -1.32869E+1 0E+0 1.23037E+4 0E+0 0E+0
-
-HSaponite-FeK
-K0.34Mg2FeAl0.34Si3.66O10(OH)2:1.96H2O     = 2.000Mg+2     + 0.340K+     + 1.000Fe+2     + 0.340Al+3     - 7.360H+     + 3.660H4(SiO4)     - 0.680H2O
-     log_k    28.110     
-     delta_h -242.212    #kJ/mol        
-     # Enthalpy of formation:           -6204.177        #kJ/mol        #13BLA/VI; 11VIE/BLA
-     -analytic -1.43237E+1 0E+0 1.26516E+4 0E+0 0E+0
-
-HSaponite-FeMg
-Mg0.17Mg2FeAl0.34Si3.66O10(OH)2:4.61H2O     = 2.170Mg+2     + 1.000Fe+2     + 0.340Al+3     - 7.360H+     + 3.660H4(SiO4)     + 1.970H2O
-     log_k    28.070     
-     delta_h -234.962    #kJ/mol        
-     # Enthalpy of formation:           -6962.539        #kJ/mol        #13BLA/VI; 11VIE/BLA
-     -analytic -1.30935E+1 0E+0 1.22729E+4 0E+0 0E+0
-
-HSaponite-FeNa
-Na0.34Mg2FeAl0.34Si3.66O10(OH)2:3.84H2O     = 2.000Mg+2     + 0.340Na+     + 1.000Fe+2     + 0.340Al+3     - 7.360H+     + 3.660H4(SiO4)     + 1.200H2O
-     log_k    27.720     
-     delta_h -246.583    #kJ/mol        
-     # Enthalpy of formation:           -6733.155        #kJ/mol        #13BLA/VI; 11VIE/BLA
-     -analytic -1.54794E+1 0E+0 1.28799E+4 0E+0 0E+0
-
-HSaponite-K
-K0.34Mg3Al0.34Si3.66O10(OH)2:1.96H2O     = 3.000Mg+2     + 0.340K+     + 0.340Al+3     - 7.360H+     + 3.660H4(SiO4)     - 0.680H2O
-     log_k    28.520     
-     delta_h -246.322    #kJ/mol        
-     # Enthalpy of formation:           -6577.067        #kJ/mol        #13BLA/VI; 11VIE/BLA
-     -analytic -1.46337E+1 0E+0 1.28663E+4 0E+0 0E+0
-
-HSaponite-Mg
-Mg0.17Mg3Al0.34Si3.66O10(OH)2:4.61H2O     = 3.170Mg+2     + 0.340Al+3     - 7.360H+     + 3.660H4(SiO4)     + 1.970H2O
-     log_k    28.510     
-     delta_h -239.062    #kJ/mol        
-     # Enthalpy of formation:           -7335.439        #kJ/mol        #13BLA/VI; 11VIE/BLA
-     -analytic -1.33718E+1 0E+0 1.24871E+4 0E+0 0E+0
-
-HSaponite-Na
-Na0.34Mg3Al0.34Si3.66O10(OH)2:3.84H2O     = 3.000Mg+2     + 0.340Na+     + 0.340Al+3     - 7.360H+     + 3.660H4(SiO4)     + 1.200H2O
-     log_k    28.130     
-     delta_h -250.693    #kJ/mol        
-     # Enthalpy of formation:           -7106.45        #kJ/mol        #13BLA/VI; 11VIE/BLA
-     -analytic -1.57895E+1 0E+0 1.30946E+4 0E+0 0E+0
-
-HVermiculite-Ca
-Ca0.43Mg3.00Si3.14Al0.86O10(OH)2:4.45H2O     = 0.430Ca+2     + 3.000Mg+2     + 0.860Al+3     - 9.440H+     + 3.140H4(SiO4)     + 3.890H2O
-     log_k    97.850     
-     delta_h -683.046    #kJ/mol        
-     # Enthalpy of formation:           -7114.496        #kJ/mol        #13BLA/VI; 11VIE/BLA
-     -analytic -2.18143E+1 0E+0 3.56779E+4 0E+0 0E+0
-
-HVermiculite-K
-K0.86Mg3.00Si3.14Al0.86O10(OH)2:1.96H2O     = 3.000Mg+2     + 0.860K+     + 0.860Al+3     - 9.440H+     + 3.140H4(SiO4)     + 1.400H2O
-     log_k    87.710     
-     delta_h -609.749    #kJ/mol        
-     # Enthalpy of formation:           -6459.427        #kJ/mol        #13BLA/VI; 11VIE/BLA
-     -analytic -1.91133E+1 0E+0 3.18494E+4 0E+0 0E+0
-
-HVermiculite-Mg
-Mg0.43Mg3.00Si3.14Al0.86O10(OH)2:4.61H2O     = 3.430Mg+2     + 0.860Al+3     - 9.440H+     + 3.140H4(SiO4)     + 4.050H2O
-     log_k    68.210     
-     delta_h -523.376    #kJ/mol        
-     # Enthalpy of formation:           -7287.219        #kJ/mol        #13BLA/VI; 11VIE/BLA
-     -analytic -2.34814E+1 0E+0 2.73378E+4 0E+0 0E+0
-
-HVermiculite-Na
-Na0.86Mg3.00Si3.14Al0.86O10(OH)2:3.84H2O     = 3.000Mg+2     + 0.860Na+     + 0.860Al+3     - 9.440H+     + 3.140H4(SiO4)     + 3.280H2O
-     log_k    96.550     
-     delta_h -673.353    #kJ/mol        
-     # Enthalpy of formation:           -6923.035        #kJ/mol        #13BLA/VI; 11VIE/BLA
-     -analytic -2.14162E+1 0E+0 3.51716E+4 0E+0 0E+0
+H4Edta = +4.000H+       +1.000Edta-4   
+      log_k       -27.22            #05HUM/AND
+      delta_h     +55.000   #kJ/mol 05HUM/AND
+#     Enthalpy of formation: -1759.800 kJ/mol  
+      -analytic 	-17.58441E+0   00.00000E+0    -28.72850E+2   00.00000E+0    00.00000E+0    
 
 Halite
-NaCl     = 1.000Na+     + 1.000Cl-
-     log_k     1.590     
-     delta_h   3.700     #kJ/mol        
-     # Enthalpy of formation:           -411.12        #kJ/mol        #98CHA
-     -analytic 2.23821E+0 0E+0 -1.93264E+2 0E+0 0E+0
+NaCl = +1.000Na+      +1.000Cl-      
+      log_k       +1.59             
+      delta_h     +3.700    #kJ/mol 
+#     Enthalpy of formation: -411.120  kJ/mol  98CHA
+      -analytic 	22.38212E-1    00.00000E+0    -19.32645E+1   00.00000E+0    00.00000E+0    
+      -Vm       27.020
 
 Halloysite
-Al2Si2O5(OH)4     = 2.000Al+3     - 6.000H+     + 2.000H4(SiO4)     + 1.000H2O
-     log_k    10.320     
-     delta_h -192.418    #kJ/mol        
-     # Enthalpy of formation:           -4092.6        #kJ/mol        #99DEL/NAV
-     -analytic -2.33901E+1 0E+0 1.00507E+4 0E+0 0E+0
+Al2Si2O5(OH)4 = +2.000Al+3     -6.000H+       +2.000H4(SiO4) +1.000H2O      
+      log_k       +10.32            
+      delta_h     -192.418  #kJ/mol 
+#     Enthalpy of formation: -4092.600 kJ/mol  99DEL/NAV
+      -analytic 	-23.39019E+0   00.00000E+0    10.05069E+3    00.00000E+0    00.00000E+0    
 
 Hausmannite
-Mn3O4     = 3.000Mn+2     - 6.000H+     + 3.000H2O     + 0.500O2
-     log_k    18.330     #96FAL/REA
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 1.833E+1 0E+0 0E+0 0E+0 0E+0
+Mn3O4 = +3.000Mn+2     -8.000H+       -2.000e-       +4.000H2O      
+      log_k       +61.32            #96FAL/REA
+      -analytic 	61.32000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
+HBeidellite-Ca
+Ca0.17Al2.34Si3.66O10(OH)2:4.45H2O = +0.170Ca+2     +2.340Al+3     -7.360H+       +3.660H4(SiO4) +1.810H2O      
+      log_k       +2.09             
+      delta_h     -160.492  #kJ/mol 
+#     Enthalpy of formation: -7056.996 kJ/mol  13BLA/VI; 11VIE/BLA
+      -analytic 	-26.02699E+0   00.00000E+0    83.83081E+2    00.00000E+0    00.00000E+0    
+      -Vm       214.550
+
+HBeidellite-K
+K0.34Al2.34Si3.66O10(OH)2:1.96H2O = +0.340K+       +2.340Al+3     -7.360H+       +3.660H4(SiO4) -0.680H2O      
+      log_k       +2.22             
+      delta_h     -167.142  #kJ/mol 
+#     Enthalpy of formation: -6332.047 kJ/mol  13BLA/VI; 11VIE/BLA
+      -analytic 	-27.06202E+0   00.00000E+0    87.30435E+2    00.00000E+0    00.00000E+0    
+      -Vm       168.650
+
+HBeidellite-Mg
+Mg0.17Al2.34Si3.66O10(OH)2:4.61H2O = +0.170Mg+2     +2.340Al+3     -7.360H+       +3.660H4(SiO4) +1.970H2O      
+      log_k       +2.21             
+      delta_h     -159.892  #kJ/mol 
+#     Enthalpy of formation: -7090.409 kJ/mol  13BLA/VI; 11VIE/BLA
+      -analytic 	-25.80188E+0   00.00000E+0    83.51741E+2    00.00000E+0    00.00000E+0    
+      -Vm       212.610
+
+HBeidellite-Na
+Na0.34Al2.34Si3.66O10(OH)2:3.84H2O = +0.340Na+      +2.340Al+3     -7.360H+       +3.660H4(SiO4) +1.200H2O      
+      log_k       +1.83             
+      delta_h     -171.523  #kJ/mol 
+#     Enthalpy of formation: -6861.015 kJ/mol  13BLA/VI; 11VIE/BLA
+      -analytic 	-28.21954E+0   00.00000E+0    89.59270E+2    00.00000E+0    00.00000E+0    
+      -Vm       201.940
 
 Heazlewoodite
-Ni3S2     = 3.000Ni+2     - 4.000H+     + 2.000HS-     + 1.000H2O     - 0.500O2
-     log_k    25.760     
-     delta_h -260.199    #kJ/mol        
-     # Enthalpy of formation:           -217.2        #kJ/mol        #05GAM/BUG
-     -analytic -1.98248E+1 0E+0 1.35911E+4 0E+0 0E+0
+Ni3S2 = +3.000Ni+2     -2.000H+       +2.000e-       +2.000HS-      
+      log_k       -17.23            
+      delta_h     +19.564   #kJ/mol 
+#     Enthalpy of formation: -217.200  kJ/mol  05GAM/BUG
+      -analytic 	-13.80253E+0   00.00000E+0    -10.21899E+2   00.00000E+0    00.00000E+0    
 
-Hematite
-Fe2O3     = 2.000Fe+3     - 6.000H+     + 3.000H2O
-     log_k    -1.020     #05GRI
-     delta_h -123.679    #kJ/mol        
-     # Enthalpy of formation:           -831.811        #kJ/mol        
-     -analytic -2.26876E+1 0E+0 6.46019E+3 0E+0 0E+0
+Hematite(cr)
+Fe2O3 = +2.000Fe+3     -6.000H+       +3.000H2O      
+      log_k       -0.83             #21RIB/BEG from 05GRI
+      delta_h     -127.150  #kJ/mol 
+#     Enthalpy of formation: -830.451  kJ/mol  
+      -analytic 	-23.10572E+0   00.00000E+0    66.41507E+2    00.00000E+0    00.00000E+0    
+
+Hematite(s)
+Fe2O3 = +2.000Fe+3     -6.000H+       +3.000H2O      
+      log_k       -0.10             
+      delta_h     -131.312  #kJ/mol 
+#     Enthalpy of formation: -826.290  kJ/mol  13LEM/BER
+      -analytic 	-23.10487E+0   00.00000E+0    68.58903E+2    00.00000E+0    00.00000E+0    
+      -Vm       30.270
 
 Hemicarboaluminate
-Ca6O6:Al4O6:CaCO3:Ca(OH)2:21H2O     = 8.000Ca+2     + 4.000Al+3     - 26.000H+     + 1.000CO3-2     + 35.000H2O
-     log_k   173.200     #07MAT/LOT1
-     delta_h -1188.595   #kJ/mol        
-     # Enthalpy of formation:           -15988.285        #kJ/mol        
-     -analytic -3.50326E+1 0E+0 6.20845E+4 0E+0 0E+0
+Ca6O6:Al4O6:CaCO3:Ca(OH)2:21H2O = +8.000Ca+2     +4.000Al+3     -26.000H+      +1.000CO3-2    +35.000H2O     
+      log_k       +173.20           #07MAT/LOT1
+      delta_h     -1189.079 #kJ/mol 
+#     Enthalpy of formation: -15987.789kJ/mol  
+      -analytic 	-35.11770E+0   00.00000E+0    62.10992E+3    00.00000E+0    00.00000E+0    
+      -Vm       569.020
 
 Herzenbergite
-SnS     = 1.000Sn+2     - 1.000H+     + 1.000HS-
-     log_k   -16.210     
-     delta_h  83.683     #kJ/mol        
-     # Enthalpy of formation:           -109.6        #kJ/mol        #12GAM/GAJ
-     -analytic -1.54939E+0 0E+0 -4.37106E+3 0E+0 0E+0
+SnS = +1.000Sn+2     -1.000H+       +1.000HS-      
+      log_k       -16.21            
+      delta_h     +83.683   #kJ/mol 
+#     Enthalpy of formation: -109.600  kJ/mol  12GAM/GAJ
+      -analytic 	-15.49368E-1   00.00000E+0    -43.71068E+2   00.00000E+0    00.00000E+0    
 
 Heulandite_Ca
-Ca1.07Al2.14Si6.86O18:6.17H2O     = 1.070Ca+2     + 2.140Al+3     - 8.560H+     + 6.860H4(SiO4)     - 3.270H2O
-     log_k     2.460     #09BLA
-     delta_h -155.113    #kJ/mol        
-     # Enthalpy of formation:           -10667.2        #kJ/mol        #09BLA
-     -analytic -2.47146E+1 0E+0 8.1021E+3 0E+0 0E+0
+Ca1.07Al2.14Si6.86O18:6.17H2O = +1.070Ca+2     +2.140Al+3     -8.560H+       +6.860H4(SiO4) -3.270H2O      
+      log_k       +2.46             #09BLA
+      delta_h     -155.113  #kJ/mol 
+#     Enthalpy of formation: -10667.200kJ/mol  09BLA
+      -analytic 	-24.71463E+0   00.00000E+0    81.02116E+2    00.00000E+0    00.00000E+0    
+      -Vm       322.060
 
 Heulandite_Na
-Na2.14Al2.14Si6.86O18:6.17H2O     = 2.140Na+     + 2.140Al+3     - 8.560H+     + 6.860H4(SiO4)     - 3.270H2O
-     log_k     2.800     #09BLA
-     delta_h -142.780    #kJ/mol        
-     # Enthalpy of formation:           -10612.85        #kJ/mol        #09BLA
-     -analytic -2.22139E+1 0E+0 7.45791E+3 0E+0 0E+0
+Na2.14Al2.14Si6.86O18:6.17H2O = +2.140Na+      +2.140Al+3     -8.560H+       +6.860H4(SiO4) -3.270H2O      
+      log_k       +2.80             #09BLA
+      delta_h     -142.780  #kJ/mol 
+#     Enthalpy of formation: -10612.850kJ/mol  09BLA
+      -analytic 	-22.21398E+0   00.00000E+0    74.57919E+2    00.00000E+0    00.00000E+0    
+      -Vm       325.000
 
 Hexahydrite
-Mg(SO4):6H2O     = 1.000Mg+2     + 1.000SO4-2     + 6.000H2O
-     log_k    -1.640     #84HAR/MOL
-     delta_h  -4.625     #kJ/mol        
-     # Enthalpy of formation:           -3086.695        #kJ/mol        
-     -analytic -2.45026E+0 0E+0 2.4158E+2 0E+0 0E+0
+Mg(SO4):6H2O = +1.000Mg+2     +1.000SO4-2    +6.000H2O      
+      log_k       -1.64             #84HAR/MOL
+      delta_h     -4.625    #kJ/mol 
+#     Enthalpy of formation: -3086.692 kJ/mol  
+      -analytic 	-24.50265E-1   00.00000E+0    24.15806E+1    00.00000E+0    00.00000E+0    
+
+Hf(cr)
+Hf = +4.000e-       +1.000Hf+4     
+      log_k       +97.20            
+      delta_h     -628.910  #kJ/mol 
+#     Enthalpy of formation: +0.000    kJ/mol  79ROB/HEM
+      -analytic 	-12.98030E+0   00.00000E+0    32.85026E+3    00.00000E+0    00.00000E+0    
 
 Hf(HPO4)2:H2O(s)
-Hf(HPO4)2:H2O     = - 2.000H+     + 2.000H2(PO4)-     + 1.000Hf+4     + 1.000H2O
-     log_k   -21.050     #25HEV/KIM recalculated
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:           -3481.6        #kJ/mol        #97KAR/CHE
-     -analytic -2.105E+1 0E+0 0E+0 0E+0 0E+0
-
-#Hf(cr)
-#Hf     = 1.000Hf+4     + 2.000H2O     - 4.000H+     - 1.000O2
-     # log_k             
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:           0        #kJ/mol        
-     # -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 
+Hf(HPO4)2:H2O = -2.000H+       +2.000H2(PO4)- +1.000Hf+4     +1.000H2O      
+      log_k       -21.05            #25HEV/KIM recalculated; Uncertainty is by analogy with Zr(HPO4)2:H2O(s) and is preliminary.
+      delta_h     -38.340   #kJ/mol 
+#     Enthalpy of formation: -3481.600 kJ/mol  97KAR/CHE
+      -analytic 	-27.76688E+0   00.00000E+0    20.02638E+2    00.00000E+0    00.00000E+0    
 
 HfO2(am)
-HfO2     = - 4.000H+     + 1.000Hf+4     + 2.000H2O
-     log_k     0.900     #01RAI/XIA
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:           -1101.7        #kJ/mol        #98KAR/CHE
-     -analytic 9E-1 0E+0 0E+0 0E+0 0E+0
+HfO2 = -4.000H+       +1.000Hf+4     +2.000H2O      
+      log_k       +0.90             #01RAI/XIA
+      delta_h     -98.870   #kJ/mol 
+#     Enthalpy of formation: -1101.700 kJ/mol  98KAR/CHE
+      -analytic 	-16.42128E+0   00.00000E+0    51.64340E+2    00.00000E+0    00.00000E+0    
 
 HfO2(cr)
-HfO2     = - 4.000H+     + 1.000Hf+4     + 2.000H2O
-     log_k    -5.600     
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:           -1117.63        #kJ/mol        #75KOR/USH
-     -analytic -5.6E+0 0E+0 0E+0 0E+0 0E+0
+HfO2 = -4.000H+       +1.000Hf+4     +2.000H2O      
+      log_k       -5.62             
+      delta_h     -82.940   #kJ/mol 
+#     Enthalpy of formation: -1117.630 kJ/mol  75KOR/USH
+      -analytic 	-20.15046E+0   00.00000E+0    43.32258E+2    00.00000E+0    00.00000E+0    
 
-Hg2SeO3(s)
-Hg2SeO3     = 1.000SeO3-2     + 1.000Hg2+2
-     log_k   -15.200     #05OLI/NOL
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic -1.52E+1 0E+0 0E+0 0E+0 0E+0
+Hg(l)
+Hg = +2.000e-       +1.000Hg+2     
+      log_k       +28.85            
+      delta_h     -170.210  #kJ/mol 
+#     Enthalpy of formation: +0.000    kJ/mol  89COX/WAG
+      -analytic 	-96.95120E-2   00.00000E+0    88.90687E+2    00.00000E+0    00.00000E+0    
 
-HgSeO3(s)
-HgSeO3     = 1.000Hg+2     + 1.000SeO3-2
-     log_k   -16.200     #05OLI/NOL
-     delta_h  36.650     #kJ/mol        
-     # Enthalpy of formation:           -373.6        #kJ/mol        #05OLI/NOL
-     -analytic -9.77921E+0 0E+0 -1.91436E+3 0E+0 0E+0
+Hg2Cl2(s)
+Hg2Cl2 = +2.000Cl-      +1.000Hg2+2    
+      log_k       -17.85            
+      delta_h     +98.030   #kJ/mol 
+#     Enthalpy of formation: -265.370  kJ/mol  89COX/WAG
+      -analytic 	-67.58812E-2   00.00000E+0    -51.20464E+2   00.00000E+0    00.00000E+0    
+
+Hg3(PO4)2(s)
+Hg3(PO4)2 = -4.000H+       +2.000H2(PO4)- +3.000Hg+2     
+      log_k       -13.01            #05POW/BRO
+      -analytic 	-13.01000E+0   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
+HgCl2(s)
+HgCl2 = +2.000Cl-      +1.000Hg+2     
+      log_k       -14.57            #74AND/CUM
+      -analytic 	-14.57000E+0   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
+HgCO3:2HgO(s)
+HgCO3:2HgO = -4.000H+       +1.000CO3-2    +2.000H2O      +3.000Hg+2     
+      log_k       -11.48            #05POW/BRO
+      -analytic 	-11.48000E+0   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
+HgHPO4(s)
+HgHPO4 = -1.000H+       +1.000H2(PO4)- +1.000Hg+2     
+      log_k       -7.16             #05POW/BRO
+      -analytic 	-71.60000E-1   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
+HgO(s)
+HgO = -2.000H+       +1.000H2O      +1.000Hg+2     
+      log_k       +2.37             #05POW/BRO
+      delta_h     -25.300   #kJ/mol 05POW/BRO
+#     Enthalpy of formation: -90.320   kJ/mol  
+      -analytic 	-20.62370E-1   00.00000E+0    13.21511E+2    00.00000E+0    00.00000E+0    
 
 Hillebrandite
-Ca2SiO3(OH)2:0.17H2O     = 2.000Ca+2     - 4.000H+     + 1.000H4(SiO4)     + 1.170H2O
-     log_k    36.950     #10BLA/BOU1
-     delta_h -219.135    #kJ/mol        
-     # Enthalpy of formation:           -2662.48        #kJ/mol        #56NEW
-     -analytic -1.44075E+0 0E+0 1.14462E+4 0E+0 0E+0
+Ca2SiO3(OH)2:0.17H2O = +2.000Ca+2     -4.000H+       +1.000H4(SiO4) +1.170H2O      
+      log_k       +36.95            #10BLA/BOU1
+      delta_h     -219.135  #kJ/mol 
+#     Enthalpy of formation: -2662.480 kJ/mol  56NEW
+      -analytic 	-14.40804E-1   00.00000E+0    11.44622E+3    00.00000E+0    00.00000E+0    
+      -Vm       72.580
 
-Ho(OH)3(am)
-Ho(OH)3     = - 3.000H+     + 1.000Ho+3     + 3.000H2O
-     log_k    17.480     #98DIA/RAG
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 1.748E+1 0E+0 0E+0 0E+0 0E+0
+HMontmorillonite-BCCa
+Ca0.17Mg0.34Al1.66Si4O10(OH)2:4.45H2O = +0.170Ca+2     +0.340Mg+2     +1.660Al+3     -6.000H+       +4.000H4(SiO4) +0.450H2O      
+      log_k       +2.18             
+      delta_h     -118.558  #kJ/mol 
+#     Enthalpy of formation: -6999.676 kJ/mol  13BLA/VI; 11VIE/BLA
+      -analytic 	-18.59047E+0   00.00000E+0    61.92716E+2    00.00000E+0    00.00000E+0    
+      -Vm       216.020
 
-Ho(OH)3(s)
-Ho(OH)3     = - 3.000H+     + 1.000Ho+3     + 3.000H2O
-     log_k    15.430     #98DIA/RAG
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 1.543E+1 0E+0 0E+0 0E+0 0E+0
+HMontmorillonite-BCK
+K0.34Mg0.34Al1.66Si4O10(OH)2:1.96H2O = +0.340Mg+2     +0.340K+       +1.660Al+3     -6.000H+       +4.000H4(SiO4) -2.040H2O      
+      log_k       +2.07             
+      delta_h     -123.827  #kJ/mol 
+#     Enthalpy of formation: -6276.107 kJ/mol  13BLA/VI; 11VIE/BLA
+      -analytic 	-19.62356E+0   00.00000E+0    64.67935E+2    00.00000E+0    00.00000E+0    
+      -Vm       170.130
 
-Ho(PO4):xH2O(s)
-Ho(PO4)     = - 2.000H+     + 1.000Ho+3     + 1.000H2(PO4)-
-     log_k    -4.640     #95SPA/BRU
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic -4.64E+0 0E+0 0E+0 0E+0 0E+0
+HMontmorillonite-BCMg
+Mg0.17Mg0.34Al1.66Si4O10(OH)2:4.61H2O = +0.510Mg+2     +1.660Al+3     -6.000H+       +4.000H4(SiO4) +0.610H2O      
+      log_k       +2.33             
+      delta_h     -118.107  #kJ/mol 
+#     Enthalpy of formation: -7032.939 kJ/mol  13BLA/VI; 11VIE/BLA
+      -analytic 	-18.36146E+0   00.00000E+0    61.69158E+2    00.00000E+0    00.00000E+0    
+      -Vm       214.080
+
+HMontmorillonite-BCNa
+Na0.34Mg0.34Al1.66Si4O10(OH)2:3.84H2O = +0.340Mg+2     +0.340Na+      +1.660Al+3     -6.000H+       +4.000H4(SiO4) -0.160H2O      
+      log_k       +1.77             
+      delta_h     -128.688  #kJ/mol 
+#     Enthalpy of formation: -6804.595 kJ/mol  13BLA/VI; 11VIE/BLA
+      -analytic 	-20.77517E+0   00.00000E+0    67.21842E+2    00.00000E+0    00.00000E+0    
+      -Vm       203.420
+
+HMontmorillonite-HCCa
+Ca0.3Mg0.6Al1.4Si4O10(OH)2:4.45H2O = +0.300Ca+2     +0.600Mg+2     +1.400Al+3     -6.000H+       +4.000H4(SiO4) +0.450H2O      
+      log_k       +6.15             
+      delta_h     -134.134  #kJ/mol 
+#     Enthalpy of formation: -7036.126 kJ/mol  13BLA/VI; 11VIE/BLA
+      -analytic 	-17.34927E+0   00.00000E+0    70.06307E+2    00.00000E+0    00.00000E+0    
+      -Vm       220.760
+
+HMontmorillonite-HCK
+K0.6Mg0.6Al1.4Si4O10(OH)2:1.96H2O = +0.600Mg+2     +0.600K+       +1.400Al+3     -6.000H+       +4.000H4(SiO4) -2.040H2O      
+      log_k       +4.24             
+      delta_h     -119.730  #kJ/mol 
+#     Enthalpy of formation: -6327.197 kJ/mol  13BLA/VI; 11VIE/BLA
+      -analytic 	-16.73580E+0   00.00000E+0    62.53933E+2    00.00000E+0    00.00000E+0    
+      -Vm       174.180
+
+HMontmorillonite-HCMg
+Mg0.3Mg0.6Al1.4Si4O10(OH)2:4.61H2O = +0.900Mg+2     +1.400Al+3     -6.000H+       +4.000H4(SiO4) +0.610H2O      
+      log_k       +6.47             
+      delta_h     -133.713  #kJ/mol 
+#     Enthalpy of formation: -7059.479 kJ/mol  13BLA/VI; 11VIE/BLA
+      -analytic 	-16.95551E+0   00.00000E+0    69.84316E+2    00.00000E+0    00.00000E+0    
+      -Vm       215.180
+
+HMontmorillonite-HCNa
+Na0.6Mg0.6Al1.4Si4O10(OH)2:3.84H2O = +0.600Mg+2     +0.600Na+      +1.400Al+3     -6.000H+       +4.000H4(SiO4) -0.160H2O      
+      log_k       +4.54             
+      delta_h     -132.492  #kJ/mol 
+#     Enthalpy of formation: -6844.715 kJ/mol  13BLA/VI; 11VIE/BLA
+      -analytic 	-18.67160E+0   00.00000E+0    69.20539E+2    00.00000E+0    00.00000E+0    
+      -Vm       206.920
+
+HNontronite-Ca
+Ca0.17Fe1.67Al0.67Si3.66O10(OH)2:4.45H2O = +0.170Ca+2     +1.670Fe+3     +0.670Al+3     -7.360H+       +3.660H4(SiO4) +1.810H2O      
+      log_k       -2.89             
+      delta_h     -111.618  #kJ/mol 
+#     Enthalpy of formation: -6290.336 kJ/mol  13BLA/VI; 11VIE/BLA
+      -analytic 	-22.44463E+0   00.00000E+0    58.30214E+2    00.00000E+0    00.00000E+0    
+      -Vm       214.180
+
+HNontronite-K
+K0.34Fe1.67Al0.67Si3.66O10(OH)2:1.96H2O = +0.340K+       +1.670Fe+3     +0.670Al+3     -7.360H+       +3.660H4(SiO4) -0.680H2O      
+      log_k       +0.38             
+      delta_h     -118.278  #kJ/mol 
+#     Enthalpy of formation: -5565.377 kJ/mol  13BLA/VI; 11VIE/BLA
+      -analytic 	-20.34142E+0   00.00000E+0    61.78090E+2    00.00000E+0    00.00000E+0    
+      -Vm       168.280
+
+HNontronite-Mg
+Mg0.17Fe1.67Al0.67Si3.66O10(OH)2:4.61H2O = +0.170Mg+2     +1.670Fe+3     +0.670Al+3     -7.360H+       +3.660H4(SiO4) +1.970H2O      
+      log_k       -2.59             
+      delta_h     -111.018  #kJ/mol 
+#     Enthalpy of formation: -6323.749 kJ/mol  13BLA/VI; 11VIE/BLA
+      -analytic 	-22.03952E+0   00.00000E+0    57.98874E+2    00.00000E+0    00.00000E+0    
+      -Vm       212.670
+
+HNontronite-Na
+Na0.34Fe1.67Al0.67Si3.66O10(OH)2:3.84H2O = +0.340Na+      +1.670Fe+3     +0.670Al+3     -7.360H+       +3.660H4(SiO4) +1.200H2O      
+      log_k       -3.14             
+      delta_h     -122.648  #kJ/mol 
+#     Enthalpy of formation: -6094.355 kJ/mol  13BLA/VI; 11VIE/BLA
+      -analytic 	-24.62701E+0   00.00000E+0    64.06351E+2    00.00000E+0    00.00000E+0    
+      -Vm       201.570
 
 Ho(cr)
-Ho     = 1.000Ho+3     + 1.500H2O     - 3.000H+     - 0.750O2
-     log_k   182.795     
-     delta_h -1126.687   #kJ/mol        
-     # Enthalpy of formation:           0        #kJ/mol        #82WAG/EVA
-     -analytic -1.45917E+1 0E+0 5.88508E+4 0E+0 0E+0
+Ho = +1.000Ho+3     +3.000e-       
+      log_k       +118.31           
+      delta_h     -707.042  #kJ/mol 
+#     Enthalpy of formation: +0.000    kJ/mol  82WAG/EVA
+      -analytic 	-55.58441E-1   00.00000E+0    36.93138E+3    00.00000E+0    00.00000E+0    
 
-Ho2(CO3)3(cr)
-Ho2(CO3)3     = 2.000Ho+3     + 3.000CO3-2
-     log_k   -33.800     #95SPA/BRU
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic -3.38E+1 0E+0 0E+0 0E+0 0E+0
+Ho(OH)3(am)
+Ho(OH)3 = -3.000H+       +1.000Ho+3     +3.000H2O      
+      log_k       +17.48            #98DIA/RAG
+      -analytic 	17.48000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
+Ho(OH)3(s)
+Ho(OH)3 = -3.000H+       +1.000Ho+3     +3.000H2O      
+      log_k       +15.43            #98DIA/RAG
+      -analytic 	15.43000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
+Ho(PO4):xH2O(s)
+Ho(PO4) = -2.000H+       +1.000Ho+3     +1.000H2(PO4)- 
+      log_k       -4.64             #95SPA/BRU
+      -analytic 	-46.40000E-1   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
+Ho2(CO3)3(s)
+Ho2(CO3)3 = +2.000Ho+3     +3.000CO3-2    
+      log_k       -33.80            #95SPA/BRU
+      -analytic 	-33.80000E+0   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
 
 Ho2O3(s)
-Ho2O3     = - 6.000H+     + 2.000Ho+3     + 3.000H2O
-     log_k    47.410     
-     delta_h -390.718    #kJ/mol        
-     # Enthalpy of formation:           -1880.856        #kJ/mol        
-     -analytic -2.10408E+1 0E+0 2.04086E+4 0E+0 0E+0
+Ho2O3 = -6.000H+       +2.000Ho+3     +3.000H2O      
+      log_k       +47.41            
+      delta_h     -390.706  #kJ/mol 
+#     Enthalpy of formation: -1880.868 kJ/mol  
+      -analytic 	-21.03875E+0   00.00000E+0    20.40800E+3    00.00000E+0    00.00000E+0    
 
 HoCl3:6H2O(s)
-HoCl3:6H2O     = 1.000Ho+3     + 3.000Cl-     + 6.000H2O
-     log_k     5.390     #95SPA/BRU
-     delta_h  -43.855    #kJ/mol        
-     # Enthalpy of formation:           -2879.407        #kJ/mol        
-     -analytic -2.29305E+0 0E+0 2.2907E+3 0E+0 0E+0
+HoCl3:6H2O = +1.000Ho+3     +3.000Cl-      +6.000H2O      
+      log_k       +5.39             #95SPA/BRU
+      delta_h     -43.846   #kJ/mol 
+#     Enthalpy of formation: -2879.413 kJ/mol  
+      -analytic 	-22.91489E-1   00.00000E+0    22.90236E+2    00.00000E+0    00.00000E+0    
 
 HoF3:0.5H2O(s)
-HoF3:0.5H2O     = 1.000Ho+3     + 3.000F-     + 0.500H2O
-     log_k   -16.400     #95SPA/BRU
-     delta_h -149.007    #kJ/mol        
-     # Enthalpy of formation:           -1707        #kJ/mol        #82WAG/EVA
-     -analytic -4.25049E+1 0E+0 7.78317E+3 0E+0 0E+0
+HoF3:0.5H2O = +1.000Ho+3     +3.000F-       +0.500H2O      
+      log_k       -16.40            #95SPA/BRU
+      delta_h     -149.007  #kJ/mol 
+#     Enthalpy of formation: -1707.000 kJ/mol  82WAG/EVA
+      -analytic 	-42.50491E+0   00.00000E+0    77.83178E+2    00.00000E+0    00.00000E+0    
 
 HoPO4:H2O(cr)
-HoPO4:H2O     = - 2.000H+     + 1.000Ho+3     + 1.000H2(PO4)-     + 1.000H2O
-     log_k    -5.560     #97LIU/BYR
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic -5.56E+0 0E+0 0E+0 0E+0 0E+0
+HoPO4:H2O = -2.000H+       +1.000Ho+3     +1.000H2(PO4)- +1.000H2O      
+      log_k       -5.56             #97LIU/BYR
+      -analytic 	-55.60000E-1   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
+HSaponite-Ca
+Ca0.17Mg3Al0.34Si3.66O10(OH)2:4.45H2O = +0.170Ca+2     +3.000Mg+2     +0.340Al+3     -7.360H+       +3.660H4(SiO4) +1.810H2O      
+      log_k       +28.36            
+      delta_h     -239.662  #kJ/mol 
+#     Enthalpy of formation: -7302.026 kJ/mol  13BLA/VI; 11VIE/BLA
+      -analytic 	-13.62698E+0   00.00000E+0    12.51842E+3    00.00000E+0    00.00000E+0    
+      -Vm       223.010
+
+HSaponite-FeCa
+Ca0.17Mg2FeAl0.34Si3.66O10(OH)2:4.45H2O = +0.170Ca+2     +2.000Mg+2     +1.000Fe+2     +0.340Al+3     -7.360H+       +3.660H4(SiO4) +1.810H2O      
+      log_k       +27.97            
+      delta_h     -235.847  #kJ/mol 
+#     Enthalpy of formation: -6929.136 kJ/mol  13BLA/VI; 11VIE/BLA
+      -analytic 	-13.34862E+0   00.00000E+0    12.31915E+3    00.00000E+0    00.00000E+0    
+      -Vm       225.590
+
+HSaponite-FeK
+K0.34Mg2FeAl0.34Si3.66O10(OH)2:1.96H2O = +2.000Mg+2     +0.340K+       +1.000Fe+2     +0.340Al+3     -7.360H+       +3.660H4(SiO4) -0.680H2O      
+      log_k       +28.11            
+      delta_h     -242.507  #kJ/mol 
+#     Enthalpy of formation: -6204.177 kJ/mol  13BLA/VI; 11VIE/BLA
+      -analytic 	-14.37540E+0   00.00000E+0    12.66702E+3    00.00000E+0    00.00000E+0    
+      -Vm       179.690
+
+HSaponite-FeMg
+Mg0.17Mg2FeAl0.34Si3.66O10(OH)2:4.61H2O = +2.170Mg+2     +1.000Fe+2     +0.340Al+3     -7.360H+       +3.660H4(SiO4) +1.970H2O      
+      log_k       +28.07            
+      delta_h     -235.257  #kJ/mol 
+#     Enthalpy of formation: -6962.539 kJ/mol  13BLA/VI; 11VIE/BLA
+      -analytic 	-13.14526E+0   00.00000E+0    12.28833E+3    00.00000E+0    00.00000E+0    
+      -Vm       223.850
+
+HSaponite-FeNa
+Na0.34Mg2FeAl0.34Si3.66O10(OH)2:3.84H2O = +2.000Mg+2     +0.340Na+      +1.000Fe+2     +0.340Al+3     -7.360H+       +3.660H4(SiO4) +1.200H2O      
+      log_k       +27.72            
+      delta_h     -246.878  #kJ/mol 
+#     Enthalpy of formation: -6733.155 kJ/mol  13BLA/VI; 11VIE/BLA
+      -analytic 	-15.53117E+0   00.00000E+0    12.89534E+3    00.00000E+0    00.00000E+0    
+      -Vm       212.990
+
+HSaponite-K
+K0.34Mg3Al0.34Si3.66O10(OH)2:1.96H2O = +3.000Mg+2     +0.340K+       +0.340Al+3     -7.360H+       +3.660H4(SiO4) -0.680H2O      
+      log_k       +28.49            
+      delta_h     -246.322  #kJ/mol 
+#     Enthalpy of formation: -6577.067 kJ/mol  13BLA/VI; 11VIE/BLA
+      -analytic 	-14.66376E+0   00.00000E+0    12.86629E+3    00.00000E+0    00.00000E+0    
+      -Vm       177.110
+
+HSaponite-Mg
+Mg0.17Mg3Al0.34Si3.66O10(OH)2:4.61H2O = +3.170Mg+2     +0.340Al+3     -7.360H+       +3.660H4(SiO4) +1.970H2O      
+      log_k       +28.48            
+      delta_h     -239.062  #kJ/mol 
+#     Enthalpy of formation: -7335.439 kJ/mol  13BLA/VI; 11VIE/BLA
+      -analytic 	-13.40186E+0   00.00000E+0    12.48708E+3    00.00000E+0    00.00000E+0    
+      -Vm       221.080
+
+HSaponite-Na
+Na0.34Mg3Al0.34Si3.66O10(OH)2:3.84H2O = +3.000Mg+2     +0.340Na+      +0.340Al+3     -7.360H+       +3.660H4(SiO4) +1.200H2O      
+      log_k       +28.03            
+      delta_h     -250.288  #kJ/mol 
+#     Enthalpy of formation: -7106.450 kJ/mol  13BLA/VI; 11VIE/BLA
+      -analytic 	-15.81858E+0   00.00000E+0    13.07345E+3    00.00000E+0    00.00000E+0    
+      -Vm       210.400
+
+HVermiculite-Ca
+Ca0.43Mg3.00Si3.14Al0.86O10(OH)2:4.45H2O = +0.430Ca+2     +3.000Mg+2     +0.860Al+3     -9.440H+       +3.140H4(SiO4) +3.890H2O      
+      log_k       +97.82            
+      delta_h     -683.046  #kJ/mol 
+#     Enthalpy of formation: -7114.496 kJ/mol  13BLA/VI; 11VIE/BLA
+      -analytic 	-21.84452E+0   00.00000E+0    35.67798E+3    00.00000E+0    00.00000E+0    
+      -Vm       219.360
+
+HVermiculite-K
+K0.86Mg3.00Si3.14Al0.86O10(OH)2:1.96H2O = +3.000Mg+2     +0.860K+       +0.860Al+3     -9.440H+       +3.140H4(SiO4) +1.400H2O      
+      log_k       +87.68            
+      delta_h     -609.749  #kJ/mol 
+#     Enthalpy of formation: -6459.427 kJ/mol  13BLA/VI; 11VIE/BLA
+      -analytic 	-19.14344E+0   00.00000E+0    31.84941E+3    00.00000E+0    00.00000E+0    
+      -Vm       175.490
+
+HVermiculite-Mg
+Mg0.43Mg3.00Si3.14Al0.86O10(OH)2:4.61H2O = +3.430Mg+2     +0.860Al+3     -9.440H+       +3.140H4(SiO4) +4.050H2O      
+      log_k       +68.18            
+      delta_h     -523.376  #kJ/mol 
+#     Enthalpy of formation: -7287.219 kJ/mol  13BLA/VI; 11VIE/BLA
+      -analytic 	-23.51154E+0   00.00000E+0    27.33783E+3    00.00000E+0    00.00000E+0    
+      -Vm       222.240
+
+HVermiculite-Na
+Na0.86Mg3.00Si3.14Al0.86O10(OH)2:3.84H2O = +3.000Mg+2     +0.860Na+      +0.860Al+3     -9.440H+       +3.140H4(SiO4) +3.280H2O      
+      log_k       +96.52            
+      delta_h     -673.353  #kJ/mol 
+#     Enthalpy of formation: -6923.035 kJ/mol  13BLA/VI; 11VIE/BLA
+      -analytic 	-21.44638E+0   00.00000E+0    35.17168E+3    00.00000E+0    00.00000E+0    
+      -Vm       210.120
 
 Hydrocerussite
-Pb3(CO3)2(OH)2     = 3.000Pb+2     - 2.000H+     + 2.000CO3-2     + 2.000H2O
-     log_k   -17.910     
-     delta_h  -5.160     #kJ/mol        
-     # Enthalpy of formation:           -1914.2        #kJ/mol        #83SAN/BAR
-     -analytic -1.8814E+1 0E+0 2.69525E+2 0E+0 0E+0
+Pb3(CO3)2(OH)2 = +3.000Pb+2     -2.000H+       +2.000CO3-2    +2.000H2O      
+      log_k       -17.91            
+      delta_h     -5.160    #kJ/mol 
+#     Enthalpy of formation: -1914.200 kJ/mol  83SAN/BAR
+      -analytic 	-18.81399E+0   00.00000E+0    26.95256E+1    00.00000E+0    00.00000E+0    
 
 Hydrophilite
-CaCl2     = 1.000Ca+2     + 2.000Cl-
-     log_k    11.770     
-     delta_h  -81.360    #kJ/mol        
-     # Enthalpy of formation:           -795.8        #kJ/mol        #98CHA
-     -analytic -2.48364E+0 0E+0 4.24972E+3 0E+0 0E+0
+CaCl2 = +1.000Ca+2     +2.000Cl-      
+      log_k       +11.77            
+      delta_h     -81.360   #kJ/mol 
+#     Enthalpy of formation: -795.800  kJ/mol  98CHA
+      -analytic 	-24.83660E-1   00.00000E+0    42.49729E+2    00.00000E+0    00.00000E+0    
 
 Hydrotalcite
-Mg4Al2(OH)14:3H2O     = 4.000Mg+2     + 2.000Al+3     - 14.000H+     + 17.000H2O
-     log_k    73.740     #92ATK/GLA
-     delta_h -583.985    #kJ/mol        
-     # Enthalpy of formation:           -7219.925        #kJ/mol        
-     -analytic -2.85696E+1 0E+0 3.05036E+4 0E+0 0E+0
+Mg4Al2(OH)14:3H2O = +4.000Mg+2     +2.000Al+3     -14.000H+      +17.000H2O     
+      log_k       +73.74            #92ATK/GLA
+      delta_h     -584.220  #kJ/mol 
+#     Enthalpy of formation: -7219.684 kJ/mol  
+      -analytic 	-28.61095E+0   00.00000E+0    30.51594E+3    00.00000E+0    00.00000E+0    
+      -Vm       227.360
 
 Hydrotalcite-CO3
-Mg4Al2(OH)12CO3:2H2O     = 4.000Mg+2     + 2.000Al+3     - 12.000H+     + 1.000CO3-2     + 14.000H2O
-     log_k    50.860     #03JOH/GLA
-     delta_h -542.565    #kJ/mol        
-     # Enthalpy of formation:           -7079.085        #kJ/mol        
-     -analytic -4.41932E+1 0E+0 2.83401E+4 0E+0 0E+0
+Mg4Al2(OH)12CO3:2H2O = +4.000Mg+2     +2.000Al+3     -12.000H+      +1.000CO3-2    +14.000H2O     
+      log_k       +50.86            #03JOH/GLA
+      delta_h     -542.756  #kJ/mol 
+#     Enthalpy of formation: -7078.889 kJ/mol  
+      -analytic 	-44.22677E+0   00.00000E+0    28.35012E+3    00.00000E+0    00.00000E+0    
+      -Vm       231.460
 
 Hydroxyapatite
-Ca5(OH)(PO4)3     = 5.000Ca+2     - 7.000H+     + 3.000H2(PO4)-     + 1.000H2O
-     log_k    14.350     #84NAN
-     delta_h -178.487    #kJ/mol        
-     # Enthalpy of formation:           -6730.143        #kJ/mol        
-     -analytic -1.69195E+1 0E+0 9.32301E+3 0E+0 0E+0
+Ca5(OH)(PO4)3 = +5.000Ca+2     -7.000H+       +3.000H2(PO4)- +1.000H2O      
+      log_k       +14.35            #84NAN
+      delta_h     -178.487  #kJ/mol 
+#     Enthalpy of formation: -6730.141 kJ/mol  
+      -analytic 	-16.91958E+0   00.00000E+0    93.23025E+2    00.00000E+0    00.00000E+0    
+      -Vm       159.600
 
-Illite-Al
-K0.85Al2.85Si3.15O10(OH)2     = 0.850K+     + 2.850Al+3     - 9.400H+     + 3.150H4(SiO4)     - 0.600H2O
-     log_k    13.020     
-     delta_h -266.372    #kJ/mol        
-     # Enthalpy of formation:           -5913.65        #kJ/mol        #15BLA/VIE
-     -analytic -3.36463E+1 0E+0 1.39136E+4 0E+0 0E+0
+I2(cr)
+I2 = -2.000e-       +2.000I-       
+      log_k       +18.12            
+      delta_h     -113.560  #kJ/mol 
+#     Enthalpy of formation: +0.000    kJ/mol  89COX/WAG
+      -analytic 	-17.74858E-1   00.00000E+0    59.31652E+2    00.00000E+0    00.00000E+0    
 
-Illite-FeII
-K0.85Fe0.25Al2.35Si3.4O10(OH)2     = 0.850K+     + 0.250Fe+2     + 2.350Al+3     - 8.400H+     + 3.400H4(SiO4)     - 1.600H2O
-     log_k     9.450     
-     delta_h -216.501    #kJ/mol        
-     # Enthalpy of formation:           -5796.29        #kJ/mol        #15BLA/VIE
-     -analytic -2.84793E+1 0E+0 1.13086E+4 0E+0 0E+0
-
-Illite-Mg
-K0.85Mg0.25Al2.35Si3.4O10(OH)2     = 0.250Mg+2     + 0.850K+     + 2.350Al+3     - 8.400H+     + 3.400H4(SiO4)     - 1.600H2O
-     log_k    11.010     
-     delta_h -225.651    #kJ/mol        
-     # Enthalpy of formation:           -5881.39        #kJ/mol        #15BLA/VIE
-     -analytic -2.85223E+1 0E+0 1.17866E+4 0E+0 0E+0
-
-Illite-Smec_ISCz-1(2.996H2O)
-(Na0.134K0.53)(Si3.565Al0.435)(Al1.717Fe0.05Fe0.017Mg0.218)O10(OH)2:2.996H2O     = 0.218Mg+2     + 0.530K+     + 0.134Na+     + 0.050Fe+3     + 0.017Fe+2     + 2.152Al+3     - 7.740H+     + 3.565H4(SiO4)     + 0.736H2O
-     log_k    13.650     
-     delta_h -225.171    #kJ/mol        
-     # Enthalpy of formation:           -6624.62        #kJ/mol        #09GAI
-     -analytic -2.57982E+1 0E+0 1.17615E+4 0E+0 0E+0
-
-Illite/smectiteISCz-1
-(Ca0.092K0.439)(Si3.559Al0.441)(Al1.728Fe0.011Fe0.034Mg0.255)O10(OH)2     = 0.092Ca+2     + 0.255Mg+2     + 0.439K+     + 0.034Fe+3     + 0.011Fe+2     + 2.169Al+3     - 7.764H+     + 3.559H4(SiO4)     - 2.236H2O
-     log_k    10.900     
-     delta_h -224.050    #kJ/mol        
-     # Enthalpy of formation:           -5787.4        #kJ/mol        #14BLA/GAI
-     -analytic -2.83518E+1 0E+0 1.17029E+4 0E+0 0E+0
+Illite/smectite ISCz-1
+(Ca0.092K0.439)(Si3.559Al0.441)(Al1.728Fe0.011Fe0.034Mg0.255)O10(OH)2 = +0.092Ca+2     +0.255Mg+2     +0.439K+       +0.034Fe+3     +0.011Fe+2     +2.169Al+3     -7.764H+       +3.559H4(SiO4) -2.236H2O      
+      log_k       +10.89            
+      delta_h     -224.089  #kJ/mol 
+#     Enthalpy of formation: -5787.400 kJ/mol  14BLA/GAI
+      -analytic 	-28.36871E+0   00.00000E+0    11.70498E+3    00.00000E+0    00.00000E+0    
+      -Vm       137.130
 
 Illite_Imt-2
-(Na0.044K0.762)(Si3.387Al0.613)(Al1.427Fe0.292Fe0.084Mg0.241)O10(OH)2     = 0.241Mg+2     + 0.762K+     + 0.044Na+     + 0.292Fe+3     + 0.084Fe+2     + 2.040Al+3     - 8.452H+     + 3.387H4(SiO4)     - 1.548H2O
-     log_k    11.540     
-     delta_h -230.806    #kJ/mol        
-     # Enthalpy of formation:           -5711.25        #kJ/mol        #12GAI/BLA
-     -analytic -2.88954E+1 0E+0 1.20558E+4 0E+0 0E+0
+(Na0.044K0.762)(Si3.387Al0.613)(Al1.427Fe0.292Fe0.084Mg0.241)O10(OH)2 = +0.241Mg+2     +0.762K+       +0.044Na+      +0.292Fe+3     +0.084Fe+2     +2.040Al+3     -8.452H+       +3.387H4(SiO4) -1.548H2O      
+      log_k       +11.52            
+      delta_h     -231.139  #kJ/mol 
+#     Enthalpy of formation: -5711.250 kJ/mol  12GAI/BLA
+      -analytic 	-28.97381E+0   00.00000E+0    12.07323E+3    00.00000E+0    00.00000E+0    
+      -Vm       139.180
+
+Illite-Al
+K0.85Al2.85Si3.15O10(OH)2 = +0.850K+       +2.850Al+3     -9.400H+       +3.150H4(SiO4) -0.600H2O      
+      log_k       +13.02            
+      delta_h     -266.372  #kJ/mol 
+#     Enthalpy of formation: -5913.650 kJ/mol  15BLA/VIE
+      -analytic 	-33.64637E+0   00.00000E+0    13.91358E+3    00.00000E+0    00.00000E+0    
+      -Vm       138.980
+
+Illite-FeII
+K0.85Fe0.25Al2.35Si3.4O10(OH)2 = +0.850K+       +0.250Fe+2     +2.350Al+3     -8.400H+       +3.400H4(SiO4) -1.600H2O      
+      log_k       +9.46             
+      delta_h     -216.574  #kJ/mol 
+#     Enthalpy of formation: -5796.290 kJ/mol  15BLA/VIE
+      -analytic 	-28.48214E+0   00.00000E+0    11.31245E+3    00.00000E+0    00.00000E+0    
+      -Vm       140.670
+
+Illite-FeIII
+K0.85Fe0.25Al2.6Si3.15O10(OH)2 = +0.850K+       +0.250Fe+3     +2.600Al+3     -9.400H+       +3.150H4(SiO4) -0.600H2O      
+      log_k       +12.36            
+      delta_h     -262.546  #kJ/mol 
+#     Enthalpy of formation: -5795.390 kJ/mol  15BLA/VIE
+      -analytic 	-33.63608E+0   00.00000E+0    13.71373E+3    00.00000E+0    00.00000E+0    
+      -Vm       138.920
+
+Illite-Mg
+K0.85Mg0.25Al2.35Si3.4O10(OH)2 = +0.250Mg+2     +0.850K+       +2.350Al+3     -8.400H+       +3.400H4(SiO4) -1.600H2O      
+      log_k       +11.01            
+      delta_h     -225.651  #kJ/mol 
+#     Enthalpy of formation: -5881.390 kJ/mol  15BLA/VIE
+      -analytic 	-28.52236E+0   00.00000E+0    11.78657E+3    00.00000E+0    00.00000E+0    
+      -Vm       140.060
+
+Illite-Smec_ISCz-1(2.996H2O)
+(Na0.134K0.53)(Si3.565Al0.435)(Al1.717Fe0.05Fe0.017Mg0.218)O10(OH)2:2.996H2O = +0.218Mg+2     +0.530K+       +0.134Na+      +0.050Fe+3     +0.017Fe+2     +2.152Al+3     -7.740H+       +3.565H4(SiO4) +0.736H2O      
+      log_k       +13.61            
+      delta_h     -225.228  #kJ/mol 
+#     Enthalpy of formation: -6624.620 kJ/mol  09GAI
+      -analytic 	-25.84825E+0   00.00000E+0    11.76448E+3    00.00000E+0    00.00000E+0    
+      -Vm       192.420
 
 Jaffeite
-Ca6(Si2O7)(OH)6     = 6.000Ca+2     - 12.000H+     + 2.000H4(SiO4)     + 5.000H2O
-     log_k   114.060     
-     delta_h -636.768    #kJ/mol        
-     # Enthalpy of formation:           -6972.77        #kJ/mol        #10BLA/BOU1
-     -analytic 2.5032E+0 0E+0 3.32607E+4 0E+0 0E+0
+Ca6(Si2O7)(OH)6 = +6.000Ca+2     -12.000H+      +2.000H4(SiO4) +5.000H2O      
+      log_k       +114.06           
+      delta_h     -636.768  #kJ/mol 
+#     Enthalpy of formation: -6972.770 kJ/mol  10BLA/BOU1
+      -analytic 	25.03035E-1    00.00000E+0    33.26071E+3    00.00000E+0    00.00000E+0    
+      -Vm       174.380
 
 Jennite
-Ca9Si6O16(OH)10:6(H2O)     = 9.000Ca+2     - 18.000H+     + 6.000H4(SiO4)     + 8.000H2O
-     log_k   147.330     #10BLA/BOU1
-     delta_h -751.764    #kJ/mol        
-     # Enthalpy of formation:           -15189.04        #kJ/mol        #10BLA/BOU1
-     -analytic 1.56268E+1 0E+0 3.92673E+4 0E+0 0E+0
-
-K(NO3)(s)
-K(NO3)     = 1.000K+     + 1.000NO3-
-     log_k    -0.100     #96FAL/REA
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic -1E-1 0E+0 0E+0 0E+0 0E+0
-
-K(OH)(s)
-K(OH)     = 1.000K+     - 1.000H+     + 1.000H2O
-     log_k    24.600     #96FAL/REA
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 2.46E+1 0E+0 0E+0 0E+0 0E+0
-
-K(TcO4)(s)
-K(TcO4)     = 1.000K+     + 1.000TcO4-
-     log_k    -2.280     
-     delta_h  53.560     #kJ/mol        
-     # Enthalpy of formation:           -1035.1        #kJ/mol        #99RAR/RAN
-     -analytic 7.1033E+0 0E+0 -2.79763E+3 0E+0 0E+0
+Ca9Si6O16(OH)10:6H2O = +9.000Ca+2     -18.000H+      +6.000H4(SiO4) +8.000H2O      
+      log_k       +147.33           #10BLA/BOU1
+      delta_h     -751.764  #kJ/mol 
+#     Enthalpy of formation: -15189.040kJ/mol  10BLA/BOU1
+      -analytic 	15.62660E+0    00.00000E+0    39.26737E+3    00.00000E+0    00.00000E+0    
+      -Vm       456.400
 
 K(cr)
-K     = 1.000K+     + 0.500H2O     - 1.000H+     - 0.250O2
-     log_k    70.985     
-     delta_h -392.022    #kJ/mol        
-     # Enthalpy of formation:           0        #kJ/mol        #89COX/WAG
-     -analytic 2.30588E+0 0E+0 2.04767E+4 0E+0 0E+0
+K = +1.000K+       +1.000e-       
+      log_k       +49.49            
+      delta_h     -252.140  #kJ/mol 
+#     Enthalpy of formation: +0.000    kJ/mol  89COX/WAG
+      -analytic 	53.16968E-1    00.00000E+0    13.17019E+3    00.00000E+0    00.00000E+0    
 
-K-carbonate
-K2CO3:1.5H2O     = 2.000K+     + 1.000CO3-2     + 1.500H2O
-     log_k     3.030     #84HAR/MOL
-     delta_h  -1.188     #kJ/mol        
-     # Enthalpy of formation:           -1607.067        #kJ/mol        
-     -analytic 2.82187E+0 0E+0 6.20535E+1 0E+0 0E+0
+K(NO3)(s)
+K(NO3) = +1.000K+       +1.000NO3-     
+      log_k       -0.10             #96FAL/REA
+      -analytic 	-10.00000E-2   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
 
-K-trona
-K2NaH(CO3)2:2H2O     = 2.000K+     + 1.000Na+     + 1.000H+     + 2.000CO3-2     + 2.000H2O
-     log_k    -9.100     #84HAR/MOL
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic -9.1E+0 0E+0 0E+0 0E+0 0E+0
+K(OH)(s)
+K(OH) = +1.000K+       -1.000H+       +1.000H2O      
+      log_k       +24.60            #96FAL/REA
+      -analytic 	24.60000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
 
 K2CO3(cr)
-K2CO3     = 2.000K+     + 1.000CO3-2
-     log_k     5.410     
-     delta_h  -31.798    #kJ/mol        
-     # Enthalpy of formation:           -1147.712        #kJ/mol        
-     -analytic -1.60762E-1 0E+0 1.66092E+3 0E+0 0E+0
+K2CO3 = +2.000K+       +1.000CO3-2    
+      log_k       +5.41             
+      delta_h     -31.798   #kJ/mol 74NAU/RYZ
+#     Enthalpy of formation: -1147.712 kJ/mol  
+      -analytic 	-16.07705E-2   00.00000E+0    16.60925E+2    00.00000E+0    00.00000E+0    
 
 K2O(s)
-K2O     = 2.000K+     - 2.000H+     + 1.000H2O
-     log_k    84.110     
-     delta_h -426.940    #kJ/mol        
-     # Enthalpy of formation:           -363.17        #kJ/mol        #98CHA
-     -analytic 9.31343E+0 0E+0 2.23006E+4 0E+0 0E+0
+K2O = +2.000K+       -2.000H+       +1.000H2O      
+      log_k       +84.11            
+      delta_h     -426.940  #kJ/mol 
+#     Enthalpy of formation: -363.170  kJ/mol  98CHA
+      -analytic 	93.13323E-1    00.00000E+0    22.30063E+3    00.00000E+0    00.00000E+0    
 
-K4NpO2(CO3)3(s)
-K4NpO2(CO3)3     = 4.000K+     + 1.000NpO2+2     + 3.000CO3-2
-     log_k   -26.400     #01LEM/FUG
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic -2.64E+1 0E+0 0E+0 0E+0 0E+0
+K3NpO2(CO3)2(cr)
+K3NpO2(CO3)2 = +3.000K+       +1.000NpO2+    +2.000CO3-2    
+      log_k       -15.46            #03GUI/FAN
+      -analytic 	-15.46000E+0   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
 
-KAl(SO4)2(s)
-KAl(SO4)2     = 1.000K+     + 1.000Al+3     + 2.000SO4-2
-     log_k     3.740     #96FAL/REA
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 3.74E+0 0E+0 0E+0 0E+0 0E+0
-
-KAl(SO4)2:12H2O(s)
-KAl(SO4)2:12H2O     = 1.000K+     + 1.000Al+3     + 2.000SO4-2     + 12.000H2O
-     log_k    -6.680     #96FAL/REA
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic -6.68E+0 0E+0 0E+0 0E+0 0E+0
-
-KBr(s)
-KBr     = 1.000K+     + 1.000Br-
-     log_k     1.130     #96FAL/REA
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 1.13E+0 0E+0 0E+0 0E+0 0E+0
-
-KFe(CrO4)2:2H2O(s)
-KFe(CrO4)2:2H2O     = 1.000K+     + 1.000Fe+3     + 2.000CrO4-2     + 2.000H2O
-     log_k   -19.390     #98BAR/PAL
-     delta_h  27.540     #kJ/mol        #98BAR/PAL
-     # Enthalpy of formation:           -2658.34        #kJ/mol        
-     -analytic -1.45652E+1 0E+0 -1.43851E+3 0E+0 0E+0
-
-KFe3(CrO4)2(OH)6(cr)
-KFe3(CrO4)2(OH)6     = 1.000K+     + 3.000Fe+3     - 6.000H+     + 2.000CrO4-2     + 6.000H2O
-     log_k   -18.400     #96BAR/PAL
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic -1.84E+1 0E+0 0E+0 0E+0 0E+0
-
-KH2PO4(cr)
-KH2PO4     = 1.000K+     + 1.000H2(PO4)-
-     log_k    -0.370     
-     delta_h  19.686     #kJ/mol        #74NAU/RYZ
-     # Enthalpy of formation:           -1574.426        #kJ/mol        
-     -analytic 3.07883E+0 0E+0 -1.02827E+3 0E+0 0E+0
-
-KI(s)
-KI     = 1.000K+     + 1.000I-
-     log_k     1.740     #96FAL/REA
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 1.74E+0 0E+0 0E+0 0E+0 0E+0
+K4NpO2(CO3)3(cr)
+K4NpO2(CO3)3 = +4.000K+       +1.000NpO2+2   +3.000CO3-2    
+      log_k       -26.93            #01LEM/FUG
+      -analytic 	-26.93000E+0   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
 
 Kainite
-KMgCl(SO4):3H2O     = 1.000Mg+2     + 1.000K+     + 1.000SO4-2     + 1.000Cl-     + 3.000H2O
-     log_k    -0.190     #84HAR/MOL
-     delta_h  -12.950    #kJ/mol        
-     # Enthalpy of formation:           -2640.1        #kJ/mol        #82WAG/EVA
-     -analytic -2.45874E+0 0E+0 6.76425E+2 0E+0 0E+0
+KMgCl(SO4):3H2O = +1.000Mg+2     +1.000K+       +1.000SO4-2    +1.000Cl-      +3.000H2O      
+      log_k       -0.19             #84HAR/MOL
+      delta_h     -12.950   #kJ/mol 
+#     Enthalpy of formation: -2640.100 kJ/mol  82WAG/EVA
+      -analytic 	-24.58743E-1   00.00000E+0    67.64256E+1    00.00000E+0    00.00000E+0    
+
+KAl(OH)4
+KAl(OH)4 = +1.000K+       +1.000Al+3     -4.000H+       +4.000H2O      
+      log_k       +24.22            
+      delta_h     -211.675  #kJ/mol 
+#     Enthalpy of formation: -1722.185 kJ/mol  97POK/HEL2
+      -analytic 	-12.86387E+0   00.00000E+0    11.05656E+3    00.00000E+0    00.00000E+0    
+
+KAl(SO4)2(s)
+KAl(SO4)2 = +1.000K+       +1.000Al+3     +2.000SO4-2    
+      log_k       +3.74             #96FAL/REA
+      -analytic 	37.40000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
+KAl(SO4)2:12H2O(s)
+KAl(SO4)2:12H2O = +1.000K+       +1.000Al+3     +2.000SO4-2    +12.000H2O     
+      log_k       -6.68             #96FAL/REA
+      -analytic 	-66.80000E-1   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
 
 Kalicinite
-KHCO3     = 1.000K+     + 1.000H+     + 1.000CO3-2
-     log_k   -10.060     #84HAR/MOL
-     delta_h  34.950     #kJ/mol        
-     # Enthalpy of formation:           -962.32        #kJ/mol        #74NAU/RYZ
-     -analytic -3.93703E+0 0E+0 -1.82556E+3 0E+0 0E+0
+KHCO3 = +1.000K+       +1.000H+       +1.000CO3-2    
+      log_k       -10.06            #84HAR/MOL
+      delta_h     +34.950   #kJ/mol 
+#     Enthalpy of formation: -962.320  kJ/mol  74NAU/RYZ
+      -analytic 	-39.37023E-1   00.00000E+0    -18.25566E+2   00.00000E+0    00.00000E+0    
 
 Kaolinite
-Al2(Si2O5)(OH)4     = 2.000Al+3     - 6.000H+     + 2.000H4(SiO4)     + 1.000H2O
-     log_k     6.510     
-     delta_h -169.718    #kJ/mol        
-     # Enthalpy of formation:           -4115.3        #kJ/mol        #01FIA/NAV
-     -analytic -2.32233E+1 0E+0 8.86498E+3 0E+0 0E+0
+Al2(Si2O5)(OH)4 = +2.000Al+3     -6.000H+       +2.000H4(SiO4) +1.000H2O      
+      log_k       +6.50             
+      delta_h     -169.718  #kJ/mol 
+#     Enthalpy of formation: -4115.300 kJ/mol  01FIA/NAV
+      -analytic 	-23.23332E+0   00.00000E+0    88.64989E+2    00.00000E+0    00.00000E+0    
+      -Vm       99.340
 
 Katoite
-Ca3Al2(SiO4)(OH)8     = 3.000Ca+2     + 2.000Al+3     - 12.000H+     + 1.000H4(SiO4)     + 8.000H2O
-     log_k    71.160     #10BLA/BOU2
-     delta_h -545.657    #kJ/mol        
-     # Enthalpy of formation:           -5907.977        #kJ/mol        
-     -analytic -2.44349E+1 0E+0 2.85016E+4 0E+0 0E+0
+Ca3Al2(SiO4)(OH)8 = +3.000Ca+2     +2.000Al+3     -12.000H+      +1.000H4(SiO4) +8.000H2O      
+      log_k       +71.16            #10BLA/BOU2
+      delta_h     -545.767  #kJ/mol 
+#     Enthalpy of formation: -5907.865 kJ/mol  
+      -analytic 	-24.45427E+0   00.00000E+0    28.50740E+3    00.00000E+0    00.00000E+0    
+      -Vm       141.510
+
+K-Boltwoodite
+K(UO2)(SiO3OH):H2O = +1.000K+       +1.000UO2+2    -3.000H+       +1.000H4(SiO4) +1.000H2O      
+      log_k       +4.48             #20GRE/GAO
+      delta_h     -27.146   #kJ/mol 
+#     Enthalpy of formation: -2991.019 kJ/mol  
+      -analytic 	-27.57751E-2   00.00000E+0    14.17934E+2    00.00000E+0    00.00000E+0    
+
+KBr(s)
+KBr = +1.000K+       +1.000Br-      
+      log_k       +1.13             #96FAL/REA
+      -analytic 	11.30000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
+K-carbonate
+K2CO3:1.5H2O = +2.000K+       +1.000CO3-2    +1.500H2O      
+      log_k       +3.03             #84HAR/MOL
+      delta_h     -1.188    #kJ/mol 
+#     Enthalpy of formation: -1607.068 kJ/mol  
+      -analytic 	28.21871E-1    00.00000E+0    62.05356E+0    00.00000E+0    00.00000E+0    
+
+KFe(CrO4)2:2H2O(s)
+KFe(CrO4)2:2H2O = +1.000K+       +1.000Fe+3     +2.000CrO4-2   +2.000H2O      
+      log_k       -19.39            #98BAR/PAL
+      delta_h     +27.540   #kJ/mol 98BAR/PAL
+#     Enthalpy of formation: -2659.396 kJ/mol  
+      -analytic 	-14.56520E+0   00.00000E+0    -14.38514E+2   00.00000E+0    00.00000E+0    
+
+KFe3(CrO4)2(OH)6(cr)
+KFe3(CrO4)2(OH)6 = +1.000K+       +3.000Fe+3     -6.000H+       +2.000CrO4-2   +6.000H2O      
+      log_k       -18.40            #96BAR/PAL
+      -analytic 	-18.40000E+0   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
+KH2PO4
+KH2PO4 = +1.000K+       +1.000H2(PO4)- 
+      log_k       -0.44             #97MAR/SMI
+      -analytic 	-44.00000E-2   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
+KH2PO4(cr)
+KH2PO4 = +1.000K+       +1.000H2(PO4)- 
+      log_k       -0.37             
+      delta_h     +19.686   #kJ/mol 74NAU/RYZ
+#     Enthalpy of formation: -1574.426 kJ/mol  
+      -analytic 	30.78839E-1    00.00000E+0    -10.28271E+2   00.00000E+0    00.00000E+0    
+
+KI(s)
+KI = +1.000K+       +1.000I-       
+      log_k       +1.74             #96FAL/REA
+      -analytic 	17.40000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
+KNpO2CO3(cr)
+KNpO2CO3 = +1.000K+       +1.000NpO2+    +1.000CO3-2    
+      log_k       -13.15            #03GUI/FAN
+      -analytic 	-13.15000E+0   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
+KTcO4(cr)
+KTcO4 = +1.000K+       +1.000TcO4-    
+      log_k       -2.29             #99RAR/RAN
+      delta_h     +53.260   #kJ/mol 99RAR/RAN
+#     Enthalpy of formation: -1034.800 kJ/mol  
+      -analytic 	70.40751E-1    00.00000E+0    -27.81964E+2   00.00000E+0    00.00000E+0    
+
+K-trona
+K2NaH(CO3)2:2H2O = +2.000K+       +1.000Na+      +1.000H+       +2.000CO3-2    +2.000H2O      
+      log_k       -9.10             #84HAR/MOL
+      -analytic 	-91.00000E-1   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
 
 Lanarkite
-PbSO4:PbO     = 2.000Pb+2     - 2.000H+     + 1.000SO4-2     + 1.000H2O
-     log_k     2.630     #82ABD/THO
-     delta_h  -39.234    #kJ/mol        
-     # Enthalpy of formation:           -1154.096        #kJ/mol        
-     -analytic -4.24349E+0 0E+0 2.04933E+3 0E+0 0E+0
+PbSO4:PbO = +2.000Pb+2     -2.000H+       +1.000SO4-2    +1.000H2O      
+      log_k       +2.63             #82ABD/THO
+      delta_h     -39.234   #kJ/mol 
+#     Enthalpy of formation: -1154.096 kJ/mol  
+      -analytic 	-42.43502E-1   00.00000E+0    20.49335E+2    00.00000E+0    00.00000E+0    
+
+Langite
+Cu4SO4(OH)6:H2O = +4.000Cu+2     -6.000H+       +1.000SO4-2    +7.000H2O      
+      log_k       +17.49            
+      delta_h     -165.074  #kJ/mol 
+#     Enthalpy of formation: -2485.474 kJ/mol  
+      -analytic 	-11.42972E+0   00.00000E+0    86.22416E+2    00.00000E+0    00.00000E+0    
 
 Lansfordite
-Mg(CO3):5H2O     = 1.000Mg+2     + 1.000CO3-2     + 5.000H2O
-     log_k    -5.040     
-     delta_h   2.890     #kJ/mol        
-     # Enthalpy of formation:           -2574.27        #kJ/mol        #99KON/KON
-     -analytic -4.53369E+0 0E+0 -1.50955E+2 0E+0 0E+0
+Mg(CO3):5H2O = +1.000Mg+2     +1.000CO3-2    +5.000H2O      
+      log_k       -5.04             
+      delta_h     +2.890    #kJ/mol 
+#     Enthalpy of formation: -2574.270 kJ/mol  99KON/KON
+      -analytic 	-45.33694E-1   00.00000E+0    -15.09552E+1   00.00000E+0    00.00000E+0    
 
 Laumontite
-CaAl2Si4O12:4H2O     = 1.000Ca+2     + 2.000Al+3     - 8.000H+     + 4.000H4(SiO4)
-     log_k    11.700     
-     delta_h -213.576    #kJ/mol        
-     # Enthalpy of formation:           -7251        #kJ/mol        #96KIS/NAV
-     -analytic -2.57169E+1 0E+0 1.11558E+4 0E+0 0E+0
+CaAl2Si4O12:4H2O = +1.000Ca+2     +2.000Al+3     -8.000H+       +4.000H4(SiO4) 
+      log_k       +11.67            
+      delta_h     -213.576  #kJ/mol 
+#     Enthalpy of formation: -7251.000 kJ/mol  96KIS/NAV
+      -analytic 	-25.74691E+0   00.00000E+0    11.15585E+3    00.00000E+0    00.00000E+0    
+      -Vm       207.530
 
 Laurionite
-PbClOH     = 1.000Pb+2     - 1.000H+     + 1.000Cl-     + 1.000H2O
-     log_k     0.620     #99LOT/OCH
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 6.2E-1 0E+0 0E+0 0E+0 0E+0
+PbClOH = +1.000Pb+2     -1.000H+       +1.000Cl-      +1.000H2O      
+      log_k       +0.62             #99LOT/OCH
+      -analytic 	62.00000E-2    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
 
 Lawrencite
-FeCl2     = 1.000Fe+2     + 2.000Cl-
-     log_k     8.890     
-     delta_h  -82.460    #kJ/mol        
-     # Enthalpy of formation:           -341.7        #kJ/mol        #95ROB/HEM
-     -analytic -5.55635E+0 0E+0 4.30718E+3 0E+0 0E+0
+FeCl2 = +1.000Fe+2     +2.000Cl-      
+      log_k       +8.93             
+      delta_h     -82.921   #kJ/mol 
+#     Enthalpy of formation: -341.534  kJ/mol  13LEM/BER
+      -analytic 	-55.97136E-1   00.00000E+0    43.31265E+2    00.00000E+0    00.00000E+0    
 
 Leonhardtite
-MgSO4:4H2O     = 1.000Mg+2     + 1.000SO4-2     + 4.000H2O
-     log_k    -0.890     #80HAR/WEA
-     delta_h  -24.030    #kJ/mol        
-     # Enthalpy of formation:           -2495.63        #kJ/mol        #74NAU/RYZ
-     -analytic -5.09987E+0 0E+0 1.25517E+3 0E+0 0E+0
+MgSO4:4H2O = +1.000Mg+2     +1.000SO4-2    +4.000H2O      
+      log_k       -0.89             #80HAR/WEA
+      delta_h     -24.030   #kJ/mol 
+#     Enthalpy of formation: -2495.630 kJ/mol  74NAU/RYZ
+      -analytic 	-50.99875E-1   00.00000E+0    12.55174E+2    00.00000E+0    00.00000E+0    
 
 Leonite
-K2Mg(SO4)2:4H2O     = 1.000Mg+2     + 2.000K+     + 2.000SO4-2     + 4.000H2O
-     log_k    -3.980     #84HAR/MOL
-     delta_h  15.290     #kJ/mol        
-     # Enthalpy of formation:           -3948.57        #kJ/mol        #74NAU/RYZ
-     -analytic -1.30131E+0 0E+0 -7.98651E+2 0E+0 0E+0
+K2Mg(SO4)2:4H2O = +1.000Mg+2     +2.000K+       +2.000SO4-2    +4.000H2O      
+      log_k       -3.98             #84HAR/MOL
+      delta_h     +15.290   #kJ/mol 
+#     Enthalpy of formation: -3948.570 kJ/mol  74NAU/RYZ
+      -analytic 	-13.01307E-1   00.00000E+0    -79.86523E+1   00.00000E+0    00.00000E+0    
 
 Lepidocrocite
-FeOOH     = 1.000Fe+3     - 3.000H+     + 2.000H2O
-     log_k     0.750     #98DIA2 in 98CHI
-     delta_h  -64.260    #kJ/mol        
-     # Enthalpy of formation:           -556.4        #kJ/mol        
-     -analytic -1.05079E+1 0E+0 3.35653E+3 0E+0 0E+0
+FeOOH = +1.000Fe+3     -3.000H+       +2.000H2O      
+      log_k       +1.86             
+      delta_h     -72.516   #kJ/mol 
+#     Enthalpy of formation: -549.200  kJ/mol  13LEM/BER
+      -analytic 	-10.84426E+0   00.00000E+0    37.87774E+2    00.00000E+0    00.00000E+0    
+
+Li(cr)
+Li = +1.000e-       +1.000Li+      
+      log_k       +51.32            
+      delta_h     -278.470  #kJ/mol 
+#     Enthalpy of formation: +0.000    kJ/mol  89COX/WAG
+      -analytic 	25.34150E-1    00.00000E+0    14.54550E+3    00.00000E+0    00.00000E+0    
+
+Liebigite
+Ca2UO2(CO3)3:10H2O = +2.000Ca+2     +1.000UO2+2    +3.000CO3-2    +10.000H2O     
+      log_k       -32.30            #19LEE/AMA
+      delta_h     +55.710   #kJ/mol 
+#     Enthalpy of formation: -7044.700 kJ/mol  20GRE/GAO
+      -analytic 	-22.54003E+0   00.00000E+0    -29.09936E+2   00.00000E+0    00.00000E+0    
 
 Linnaeite
-Co3S4      = 3.000Co+2     - 2.000H+     + 4.000HS-     - 1.000H2O     + 0.500O2
-     log_k   -85.750     
-     delta_h  416.263    #kJ/mol        
-     # Enthalpy of formation:           -374.5        #kJ/mol        #95ROB/HEM
-     -analytic -1.2824E+1 0E+0 -2.17429E+4 0E+0 0E+0
+Co3S4  = +3.000Co+2     -4.000H+       -2.000e-       +4.000HS-      
+      log_k       -42.76            
+      delta_h     +136.500  #kJ/mol 
+#     Enthalpy of formation: -374.500  kJ/mol  95ROB/HEM
+      -analytic 	-18.84623E+0   00.00000E+0    -71.29892E+2   00.00000E+0    00.00000E+0    
 
 Litharge
-PbO     = 1.000Pb+2     - 2.000H+     + 1.000H2O
-     log_k    12.630     
-     delta_h  -65.501    #kJ/mol        
-     # Enthalpy of formation:           -219.409        #kJ/mol        #98CHA
-     -analytic 1.15473E+0 0E+0 3.42135E+3 0E+0 0E+0
+PbO = +1.000Pb+2     -2.000H+       +1.000H2O      
+      log_k       +12.63            
+      delta_h     -65.501   #kJ/mol 
+#     Enthalpy of formation: -219.409  kJ/mol  98CHA
+      -analytic 	11.54717E-1    00.00000E+0    34.21356E+2    00.00000E+0    00.00000E+0    
 
 Lizardite
-Mg3Si2O5(OH)4     = 3.000Mg+2     - 6.000H+     + 2.000H4(SiO4)     + 1.000H2O
-     log_k    33.100     
-     delta_h -247.218    #kJ/mol        
-     # Enthalpy of formation:           -4362        #kJ/mol        #04EVA
-     -analytic -1.02107E+1 0E+0 1.29131E+4 0E+0 0E+0
+Mg3Si2O5(OH)4 = +3.000Mg+2     -6.000H+       +2.000H4(SiO4) +1.000H2O      
+      log_k       +33.08            
+      delta_h     -247.218  #kJ/mol 
+#     Enthalpy of formation: -4362.000 kJ/mol  04EVA
+      -analytic 	-10.23073E+0   00.00000E+0    12.91310E+3    00.00000E+0    00.00000E+0    
+      -Vm       107.500
 
 Mackinawite
-FeS     = 1.000Fe+2     - 1.000H+     + 1.000HS-
-     log_k    -3.600     #91DAV
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic -3.6E+0 0E+0 0E+0 0E+0 0E+0
+FeS = +1.000Fe+2     -1.000H+       +1.000HS-      
+      log_k       -3.19             #20LEM/PAL
+      -analytic 	-31.90000E-1   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+      -Vm       20.450
 
-Maghemite(disord)
-Fe2O3     = 2.000Fe+3     - 6.000H+     + 3.000H2O
-     log_k     3.310     #98DIA1 in 98CHI
-     delta_h -149.690    #kJ/mol        
-     # Enthalpy of formation:           -805.8        #kJ/mol        
-     -analytic -2.29145E+1 0E+0 7.81884E+3 0E+0 0E+0
-
-Maghemite(ord)
-Fe2O3     = 2.000Fe+3     - 6.000H+     + 3.000H2O
-     log_k     3.520     #98DIA1 in 98CHI
-     delta_h -149.690    #kJ/mol        
-     # Enthalpy of formation:           -805.8        #kJ/mol        
-     -analytic -2.27045E+1 0E+0 7.81884E+3 0E+0 0E+0
+Maghemite
+Fe2O3 = +2.000Fe+3     -6.000H+       +3.000H2O      
+      log_k       +2.79             
+      delta_h     -149.612  #kJ/mol 
+#     Enthalpy of formation: -807.990  kJ/mol  13LEM/BER
+      -analytic 	-23.42090E+0   00.00000E+0    78.14779E+2    00.00000E+0    00.00000E+0    
 
 Magnesite(nat)
-MgCO3     = 1.000Mg+2     + 1.000CO3-2
-     log_k    -8.910     
-     delta_h  -24.290    #kJ/mol        
-     # Enthalpy of formation:           -1117.94        #kJ/mol        #99KON/KON
-     -analytic -1.31654E+1 0E+0 1.26875E+3 0E+0 0E+0
+MgCO3 = +1.000Mg+2     +1.000CO3-2    
+      log_k       -8.91             
+      delta_h     -24.290   #kJ/mol 
+#     Enthalpy of formation: -1117.940 kJ/mol  99KON/KON
+      -analytic 	-13.16543E+0   00.00000E+0    12.68755E+2    00.00000E+0    00.00000E+0    
 
 Magnesite(syn)
-Mg(CO3)     = 1.000Mg+2     + 1.000CO3-2
-     log_k    -8.100     
-     delta_h  -28.930    #kJ/mol        
-     # Enthalpy of formation:           -1113.3        #kJ/mol        #95ROB/HEM
-     -analytic -1.31683E+1 0E+0 1.51112E+3 0E+0 0E+0
+Mg(CO3) = +1.000Mg+2     +1.000CO3-2    
+      log_k       -8.10             
+      delta_h     -28.930   #kJ/mol 
+#     Enthalpy of formation: -1113.300 kJ/mol  95ROB/HEM
+      -analytic 	-13.16832E+0   00.00000E+0    15.11119E+2    00.00000E+0    00.00000E+0    
 
 Magnetite
-Fe3O4      = 2.000Fe+3     + 1.000Fe+2     - 8.000H+     + 4.000H2O
-     log_k    10.410     
-     delta_h -215.920    #kJ/mol        
-     # Enthalpy of formation:           -1115.4        #kJ/mol        #88ONE
-     -analytic -2.74175E+1 0E+0 1.12783E+4 0E+0 0E+0
+Fe3O4  = +2.000Fe+3     +1.000Fe+2     -8.000H+       +4.000H2O      
+      log_k       +10.34            
+      delta_h     -217.947  #kJ/mol 
+#     Enthalpy of formation: -1115.780 kJ/mol  13LEM/BER
+      -analytic 	-27.84268E+0   00.00000E+0    11.38416E+3    00.00000E+0    00.00000E+0    
+      -Vm       44.520
+
+Malachite
+Cu2CO3(OH)2 = +2.000Cu+2     -2.000H+       +1.000CO3-2    +2.000H2O      
+      log_k       -5.18             #91BAL/NOR in 07POW/BRO
+      delta_h     -51.649   #kJ/mol 
+#     Enthalpy of formation: -1065.441 kJ/mol  
+      -analytic 	-14.22852E+0   00.00000E+0    26.97815E+2    00.00000E+0    00.00000E+0    
 
 Manganite
-MnOOH     = 1.000Mn+2     - 2.000H+     + 1.500H2O     + 0.250O2
-     log_k     3.775     #96FAL/REA
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 3.775E+0 0E+0 0E+0 0E+0 0E+0
+MnOOH = +1.000Mn+2     -3.000H+       -1.000e-       +2.000H2O      
+      log_k       +25.27            #96FAL/REA
+      -analytic 	25.27000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
 
 Margarite
-CaAl4Si2O10(OH)2     = 1.000Ca+2     + 4.000Al+3     - 14.000H+     + 2.000H4(SiO4)     + 4.000H2O
-     log_k    37.000     
-     delta_h -518.308    #kJ/mol        
-     # Enthalpy of formation:           -6244        #kJ/mol        #95ROB/HEM
-     -analytic -5.38035E+1 0E+0 2.70731E+4 0E+0 0E+0
+CaAl4Si2O10(OH)2 = +1.000Ca+2     +4.000Al+3     -14.000H+      +2.000H4(SiO4) +4.000H2O      
+      log_k       +36.99            
+      delta_h     -518.308  #kJ/mol 
+#     Enthalpy of formation: -6244.000 kJ/mol  95ROB/HEM
+      -analytic 	-53.81366E+0   00.00000E+0    27.07311E+3    00.00000E+0    00.00000E+0    
+      -Vm       129.630
 
 Massicot
-PbO     = 1.000Pb+2     - 2.000H+     + 1.000H2O
-     log_k    12.740     
-     delta_h  -66.848    #kJ/mol        
-     # Enthalpy of formation:           -218.062        #kJ/mol        #98CHA
-     -analytic 1.02875E+0 0E+0 3.49171E+3 0E+0 0E+0
+PbO = +1.000Pb+2     -2.000H+       +1.000H2O      
+      log_k       +12.74            
+      delta_h     -66.848   #kJ/mol 
+#     Enthalpy of formation: -218.062  kJ/mol  98CHA
+      -analytic 	10.28733E-1    00.00000E+0    34.91714E+2    00.00000E+0    00.00000E+0    
 
 Melanterite
-FeSO4:7H2O      = 1.000Fe+2     + 1.000SO4-2     + 7.000H2O
-     log_k    -2.210     #90NOR/PLU
-     delta_h  20.543     #kJ/mol        
-     # Enthalpy of formation:           -3020.693        #kJ/mol        
-     -analytic 1.38897E+0 0E+0 -1.07303E+3 0E+0 0E+0
+FeSO4:7H2O  = +1.000Fe+2     +1.000SO4-2    +7.000H2O      
+      log_k       -2.28             
+      delta_h     +12.067   #kJ/mol 
+#     Enthalpy of formation: -3012.512 kJ/mol  13LEM/BER
+      -analytic 	-16.59523E-2   00.00000E+0    -63.03033E+1   00.00000E+0    00.00000E+0    
 
 Mercallite
-KHSO4     = 1.000K+     + 1.000H+     + 1.000SO4-2
-     log_k    -1.400     #84HAR/MOL
-     delta_h  -0.590     #kJ/mol        
-     # Enthalpy of formation:           -1160.89        #kJ/mol        #74NAU/RYZ
-     -analytic -1.50336E+0 0E+0 3.08178E+1 0E+0 0E+0
+KHSO4 = +1.000K+       +1.000H+       +1.000SO4-2    
+      log_k       -1.40             #84HAR/MOL
+      delta_h     -0.590    #kJ/mol 
+#     Enthalpy of formation: -1160.890 kJ/mol  74NAU/RYZ
+      -analytic 	-15.03364E-1   00.00000E+0    30.81785E+0    00.00000E+0    00.00000E+0    
 
 Merlinoite_K
-K1.04Al1.04Si1.96O6:1.69H2O     = 1.040K+     + 1.040Al+3     - 4.160H+     + 1.960H4(SiO4)     - 0.150H2O
-     log_k     9.490     
-     delta_h -105.627    #kJ/mol        
-     # Enthalpy of formation:           -3537.6        #kJ/mol        #09BLA
-     -analytic -9.01503E+0 0E+0 5.51727E+3 0E+0 0E+0
+K1.04Al1.04Si1.96O6:1.69H2O = +1.040K+       +1.040Al+3     -4.160H+       +1.960H4(SiO4) -0.150H2O      
+      log_k       +9.47             
+      delta_h     -105.627  #kJ/mol 
+#     Enthalpy of formation: -3537.600 kJ/mol  09BLA
+      -analytic 	-90.35056E-1   00.00000E+0    55.17282E+2    00.00000E+0    00.00000E+0    
+      -Vm       112.910
 
 Merlinoite_Na
-Na1.04Al1.04Si1.96O6:2.27H2O     = 1.040Na+     + 1.040Al+3     - 4.160H+     + 1.960H4(SiO4)     + 0.430H2O
-     log_k    10.300     
-     delta_h -115.307    #kJ/mol        
-     # Enthalpy of formation:           -3681.43        #kJ/mol        #09BLA
-     -analytic -9.90089E+0 0E+0 6.0229E+3 0E+0 0E+0
+Na1.04Al1.04Si1.96O6:2.27H2O = +1.040Na+      +1.040Al+3     -4.160H+       +1.960H4(SiO4) +0.430H2O      
+      log_k       +10.29            
+      delta_h     -115.307  #kJ/mol 
+#     Enthalpy of formation: -3681.430 kJ/mol  09BLA
+      -analytic 	-99.10919E-1   00.00000E+0    60.22904E+2    00.00000E+0    00.00000E+0    
+      -Vm       114.040
 
-Mg(HPO4):3H2O(s)
-Mg(HPO4):3H2O     = 1.000Mg+2     - 1.000H+     + 1.000H2(PO4)-     + 3.000H2O
-     log_k     1.410     #01WEN/MUS
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 1.41E+0 0E+0 0E+0 0E+0 0E+0
+Metacinnabar
+HgS = -1.000H+       +1.000HS-      +1.000Hg+2     
+      log_k       -38.53            
+      delta_h     +200.410  #kJ/mol 
+#     Enthalpy of formation: -46.500   kJ/mol  95ROB/HEM
+      -analytic 	-34.19675E-1   00.00000E+0    -10.46814E+3   00.00000E+0    00.00000E+0    
 
-Mg(NO3)2(s)
-Mg(NO3)2     = 1.000Mg+2     + 2.000NO3-
-     log_k    15.500     #96FAL/REA
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 1.55E+1 0E+0 0E+0 0E+0 0E+0
-
-Mg(NO3)2:6H2O(s)
-Mg(NO3)2:6H2O     = 1.000Mg+2     + 2.000NO3-     + 6.000H2O
-     log_k     2.580     #96FAL/REA
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 2.58E+0 0E+0 0E+0 0E+0 0E+0
-
-Mg(SO4)(s)
-Mg(SO4)     = 1.000Mg+2     + 1.000SO4-2
-     log_k     9.100     
-     delta_h -114.550    #kJ/mol        
-     # Enthalpy of formation:           -1261.79        #kJ/mol        #98CHA
-     -analytic -1.09683E+1 0E+0 5.98335E+3 0E+0 0E+0
-
-Mg(SO4):H2O(s)
-Mg(SO4):H2O     = 1.000Mg+2     + 1.000SO4-2     + 1.000H2O
-     log_k    -0.120     #84HAR/MOL
-     delta_h  -51.464    #kJ/mol        
-     # Enthalpy of formation:           -1610.706        #kJ/mol        
-     -analytic -9.13609E+0 0E+0 2.68815E+3 0E+0 0E+0
-
-Mg(SeO3):6H2O(s)
-Mg(SeO3):6H2O     = 1.000Mg+2     + 1.000SeO3-2     + 6.000H2O
-     log_k    -5.820     #05OLI/NOL
-     delta_h  18.070     #kJ/mol        
-     # Enthalpy of formation:           -2707.21        #kJ/mol        #05OLI/NOL
-     -analytic -2.65428E+0 0E+0 -9.4386E+2 0E+0 0E+0
-
-Mg(SeO4):6H2O(s)
-Mg(SeO4):6H2O     = 1.000Mg+2     + 1.000SeO4-2     + 6.000H2O
-     log_k    -1.133     #05OLI/NOL
-     delta_h  -4.080     #kJ/mol        
-     # Enthalpy of formation:           -2781.4        #kJ/mol        #05OLI/NOL
-     -analytic -1.84778E+0 0E+0 2.13113E+2 0E+0 0E+0
+Metaschoepite
+UO3:2H2O = +1.000UO2+2    -2.000H+       +3.000H2O      
+      log_k       +5.35             #20GRE/GAO
+      -analytic 	53.50000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
 
 Mg(cr)
-Mg     = 1.000Mg+2     + 1.000H2O     - 2.000H+     - 0.500O2
-     log_k   122.770     
-     delta_h -746.763    #kJ/mol        
-     # Enthalpy of formation:           0        #kJ/mol        #89COX/WAG
-     -analytic -8.05707E+0 0E+0 3.90061E+4 0E+0 0E+0
+Mg = +1.000Mg+2     +2.000e-       
+      log_k       +79.78            
+      delta_h     -467.000  #kJ/mol 
+#     Enthalpy of formation: +0.000    kJ/mol  89COX/WAG
+      -analytic 	-20.34888E-1   00.00000E+0    24.39311E+3    00.00000E+0    00.00000E+0    
 
-Mg-oxychlorur
-Mg2Cl(OH)3:4H2O     = 2.000Mg+2     - 3.000H+     + 1.000Cl-     + 7.000H2O
-     log_k    26.030     #84HAR/MOL
-     delta_h -154.690    #kJ/mol        
-     # Enthalpy of formation:           -2947.2        #kJ/mol        #82WAG/EVA
-     -analytic -1.07048E+0 0E+0 8.08001E+3 0E+0 0E+0
+Mg(HPO4):3H2O(s)
+Mg(HPO4):3H2O = +1.000Mg+2     -1.000H+       +1.000H2(PO4)- +3.000H2O      
+      log_k       +1.41             #01WEN/MUS
+      -analytic 	14.10000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
+Mg(NO3)2(s)
+Mg(NO3)2 = +1.000Mg+2     +2.000NO3-     
+      log_k       +15.50            #96FAL/REA
+      -analytic 	15.50000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
+Mg(NO3)2:6H2O(s)
+Mg(NO3)2:6H2O = +1.000Mg+2     +2.000NO3-     +6.000H2O      
+      log_k       +2.58             #96FAL/REA
+      -analytic 	25.80000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
+Mg(SeO3):6H2O(s)
+Mg(SeO3):6H2O = +1.000Mg+2     +1.000SeO3-2   +6.000H2O      
+      log_k       -5.82             #05OLI/NOL
+      delta_h     +18.070   #kJ/mol 
+#     Enthalpy of formation: -2707.210 kJ/mol  05OLI/NOL
+      -analytic 	-26.54272E-1   00.00000E+0    -94.38618E+1   00.00000E+0    00.00000E+0    
+
+Mg(SeO4):6H2O(s)
+Mg(SeO4):6H2O = +1.000Mg+2     +1.000SeO4-2   +6.000H2O      
+      log_k       -1.13             #05OLI/NOL
+      delta_h     -4.080    #kJ/mol 
+#     Enthalpy of formation: -2781.400 kJ/mol  05OLI/NOL
+      -analytic 	-18.44785E-1   00.00000E+0    21.31132E+1    00.00000E+0    00.00000E+0    
+
+Mg(SO4)(s)
+Mg(SO4) = +1.000Mg+2     +1.000SO4-2    
+      log_k       +9.10             
+      delta_h     -114.550  #kJ/mol 
+#     Enthalpy of formation: -1261.790 kJ/mol  98CHA
+      -analytic 	-10.96830E+0   00.00000E+0    59.83363E+2    00.00000E+0    00.00000E+0    
+
+Mg(SO4):H2O(s)
+Mg(SO4):H2O = +1.000Mg+2     +1.000SO4-2    +1.000H2O      
+      log_k       -0.12             #84HAR/MOL
+      delta_h     -51.464   #kJ/mol 
+#     Enthalpy of formation: -1610.705 kJ/mol  
+      -analytic 	-91.36106E-1   00.00000E+0    26.88152E+2    00.00000E+0    00.00000E+0    
 
 Mg3(PO4)2(cr)
-Mg3(PO4)2     = 3.000Mg+2     - 4.000H+     + 2.000H2(PO4)-
-     log_k    15.820     #68RAC/SOP
-     delta_h -214.093    #kJ/mol        
-     # Enthalpy of formation:           -3792.107        #kJ/mol        
-     -analytic -2.16874E+1 0E+0 1.11828E+4 0E+0 0E+0
+Mg3(PO4)2 = +3.000Mg+2     -4.000H+       +2.000H2(PO4)- 
+      log_k       +15.82            #68RAC/SOP
+      delta_h     -214.093  #kJ/mol 
+#     Enthalpy of formation: -3792.106 kJ/mol  
+      -analytic 	-21.68748E+0   00.00000E+0    11.18286E+3    00.00000E+0    00.00000E+0    
 
 Mg3(PO4)2:22H2O(s)
-Mg3(PO4)2:22H2O     = 3.000Mg+2     - 4.000H+     + 2.000H2(PO4)-     + 22.000H2O
-     log_k    16.000     #63TAY/FRA
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 1.6E+1 0E+0 0E+0 0E+0 0E+0
+Mg3(PO4)2:22H2O = +3.000Mg+2     -4.000H+       +2.000H2(PO4)- +22.000H2O     
+      log_k       +16.00            #63TAY/FRA
+      -analytic 	16.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
 
 Mg3(PO4)2:8H2O(s)
-Mg3(PO4)2:8H2O     = 3.000Mg+2     - 4.000H+     + 2.000H2(PO4)-     + 8.000H2O
-     log_k    13.900     #63TAY/FRA
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 1.39E+1 0E+0 0E+0 0E+0 0E+0
+Mg3(PO4)2:8H2O = +3.000Mg+2     -4.000H+       +2.000H2(PO4)- +8.000H2O      
+      log_k       +13.90            #63TAY/FRA
+      -analytic 	13.90000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
 
 Mg5(CO3)4(OH)2:4H2O(s)
-Mg5(CO3)4(OH)2:4H2O     = 5.000Mg+2     - 2.000H+     + 4.000CO3-2     + 6.000H2O
-     log_k   -10.310     
-     delta_h -234.900    #kJ/mol        
-     # Enthalpy of formation:           -6516        #kJ/mol        #73ROB/HEM
-     -analytic -5.14627E+1 0E+0 1.22697E+4 0E+0 0E+0
+Mg5(CO3)4(OH)2:4H2O = +5.000Mg+2     -2.000H+       +4.000CO3-2    +6.000H2O      
+      log_k       -10.31            
+      delta_h     -234.900  #kJ/mol 
+#     Enthalpy of formation: -6516.000 kJ/mol  73ROB/HEM
+      -analytic 	-51.46271E+0   00.00000E+0    12.26968E+3    00.00000E+0    00.00000E+0    
 
 MgBr2(s)
-MgBr2     = 1.000Mg+2     + 2.000Br-
-     log_k    27.800     #96FAL/REA
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 2.78E+1 0E+0 0E+0 0E+0 0E+0
+MgBr2 = +1.000Mg+2     +2.000Br-      
+      log_k       +27.80            #96FAL/REA
+      -analytic 	27.80000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
 
 MgBr2:6H2O(s)
-MgBr2:6H2O     = 1.000Mg+2     + 2.000Br-     + 6.000H2O
-     log_k     5.220     #96FAL/REA
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 5.22E+0 0E+0 0E+0 0E+0 0E+0
+MgBr2:6H2O = +1.000Mg+2     +2.000Br-      +6.000H2O      
+      log_k       +5.22             #96FAL/REA
+      -analytic 	52.20000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
 
 MgCl2(s)
-MgCl2     = 1.000Mg+2     + 2.000Cl-
-     log_k    22.030     
-     delta_h -159.540    #kJ/mol        
-     # Enthalpy of formation:           -641.62        #kJ/mol        #98CHA
-     -analytic -5.92017E+0 0E+0 8.33334E+3 0E+0 0E+0
+MgCl2 = +1.000Mg+2     +2.000Cl-      
+      log_k       +22.03            
+      delta_h     -159.540  #kJ/mol 
+#     Enthalpy of formation: -641.620  kJ/mol  98CHA
+      -analytic 	-59.20208E-1   00.00000E+0    83.33355E+2    00.00000E+0    00.00000E+0    
 
 MgCl2:2H2O(s)
-MgCl2:2H2O     = 1.000Mg+2     + 2.000Cl-     + 2.000H2O
-     log_k    12.900     #96FAL/REA
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 1.29E+1 0E+0 0E+0 0E+0 0E+0
+MgCl2:2H2O = +1.000Mg+2     +2.000Cl-      +2.000H2O      
+      log_k       +12.90            #96FAL/REA
+      -analytic 	12.90000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
 
 MgCl2:4H2O(s)
-MgCl2:4H2O     = 1.000Mg+2     + 2.000Cl-     + 4.000H2O
-     log_k     7.440     #96FAL/REA
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 7.44E+0 0E+0 0E+0 0E+0 0E+0
+MgCl2:4H2O = +1.000Mg+2     +2.000Cl-      +4.000H2O      
+      log_k       +7.44             #96FAL/REA
+      -analytic 	74.40000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
 
 MgCl2:H2O(s)
-MgCl2:H2O     = 1.000Mg+2     + 2.000Cl-     + 1.000H2O
-     log_k    16.220     #96FAL/REA
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 1.622E+1 0E+0 0E+0 0E+0 0E+0
+MgCl2:H2O = +1.000Mg+2     +2.000Cl-      +1.000H2O      
+      log_k       +16.22            #96FAL/REA
+      -analytic 	16.22000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
 
-MgCrO4(s)
-MgCrO4     = 1.000Mg+2     + 1.000CrO4-2
-     log_k   -86.990     
-     delta_h  437.600    #kJ/mol        
-     # Enthalpy of formation:           -1783.6        #kJ/mol        #95ROB/HEM
-     -analytic -1.03259E+1 0E+0 -2.28574E+4 0E+0 0E+0
+MgCr2O4(s)
+MgCr2O4 = +1.000Mg+2     -8.000H+       +2.000Cr+3     +4.000H2O      
+      log_k       +22.17            
+      delta_h     -307.720  #kJ/mol 
+#     Enthalpy of formation: -1783.600 kJ/mol  95ROB/HEM
+      -analytic 	-31.74023E+0   00.00000E+0    16.07334E+3    00.00000E+0    00.00000E+0    
 
 MgF2(cr)
-MgF2     = 1.000Mg+2     + 2.000F-
-     log_k    -9.220     #92GRE/FUG
-     delta_h  -13.500    #kJ/mol        
-     # Enthalpy of formation:           -1124.2        #kJ/mol        
-     -analytic -1.15851E+1 0E+0 7.05153E+2 0E+0 0E+0
+MgF2 = +1.000Mg+2     +2.000F-       
+      log_k       -9.22             
+      delta_h     -13.500   #kJ/mol 
+#     Enthalpy of formation: -1124.200 kJ/mol  92GRE/FUG
+      -analytic 	-11.58510E+0   00.00000E+0    70.51541E+1    00.00000E+0    00.00000E+0    
 
 MgI2(s)
-MgI2     = 1.000Mg+2     + 2.000I-
-     log_k    35.000     #96FAL/REA
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 3.5E+1 0E+0 0E+0 0E+0 0E+0
+MgI2 = +1.000Mg+2     +2.000I-       
+      log_k       +35.00            #96FAL/REA
+      -analytic 	35.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
 
 MgMoO4(s)
-MgMoO4     = 1.000Mg+2     + 1.000MoO4-2
-     log_k    -0.640     
-     delta_h  -62.967    #kJ/mol        
-     # Enthalpy of formation:           -1401.033        #kJ/mol        
-     -analytic -1.16713E+1 0E+0 3.28899E+3 0E+0 0E+0
+MgMoO4 = +1.000Mg+2     +1.000MoO4-2   
+      log_k       -0.64             
+      delta_h     -62.966   #kJ/mol 
+#     Enthalpy of formation: -1401.033 kJ/mol  
+      -analytic 	-11.67117E+0   00.00000E+0    32.88943E+2    00.00000E+0    00.00000E+0    
+
+Mg-oxychlorur
+Mg2Cl(OH)3:4H2O = +2.000Mg+2     -3.000H+       +1.000Cl-      +7.000H2O      
+      log_k       +26.03            #84HAR/MOL
+      delta_h     -154.690  #kJ/mol 
+#     Enthalpy of formation: -2947.200 kJ/mol  82WAG/EVA
+      -analytic 	-10.70525E-1   00.00000E+0    80.80021E+2    00.00000E+0    00.00000E+0    
 
 Microcline
-KAlSi3O8     = 1.000K+     + 1.000Al+3     - 4.000H+     + 3.000H4(SiO4)     - 4.000H2O
-     log_k     0.050     
-     delta_h  -56.463    #kJ/mol        
-     # Enthalpy of formation:           -3974.34        #kJ/mol        #99ARN/STE
-     -analytic -9.84188E+0 0E+0 2.94926E+3 0E+0 0E+0
+KAlSi3O8 = +1.000K+       +1.000Al+3     -4.000H+       +3.000H4(SiO4) -4.000H2O      
+      log_k       +0.05             
+      delta_h     -56.462   #kJ/mol 
+#     Enthalpy of formation: -3974.340 kJ/mol  99ARN/STE
+      -analytic 	-98.41718E-1   00.00000E+0    29.49216E+2    00.00000E+0    00.00000E+0    
+      -Vm       108.740
 
 Millerite
-NiS      = 1.000Ni+2     - 1.000H+     + 1.000HS-
-     log_k   -10.130     
-     delta_h  22.688     #kJ/mol        
-     # Enthalpy of formation:           -94        #kJ/mol        #05GAM/BUG
-     -analytic -6.15524E+0 0E+0 -1.18508E+3 0E+0 0E+0
+NiS  = +1.000Ni+2     -1.000H+       +1.000HS-      
+      log_k       -10.13            
+      delta_h     +22.688   #kJ/mol 
+#     Enthalpy of formation: -94.000   kJ/mol  05GAM/BUG
+      -analytic 	-61.55233E-1   00.00000E+0    -11.85077E+2   00.00000E+0    00.00000E+0    
 
 Minium
-Pb3O4     = 3.000Pb+2     - 6.000H+     + 3.000H2O     + 0.500O2
-     log_k    30.540     
-     delta_h -142.111    #kJ/mol        
-     # Enthalpy of formation:           -718.686        #kJ/mol        
-     -analytic 5.64326E+0 0E+0 7.42296E+3 0E+0 0E+0
+Pb3O4 = +3.000Pb+2     -8.000H+       -2.000e-       +4.000H2O      
+      log_k       +73.53            
+      delta_h     -421.874  #kJ/mol 
+#     Enthalpy of formation: -718.686  kJ/mol  98CHA
+      -analytic 	-37.91522E-2   00.00000E+0    22.03601E+3    00.00000E+0    00.00000E+0    
 
 Minnesotaite
-Fe3Si4O10(OH)2     = 3.000Fe+2     - 6.000H+     + 4.000H4(SiO4)     - 4.000H2O
-     log_k    14.930     
-     delta_h -148.466    #kJ/mol        
-     # Enthalpy of formation:           -4822.99        #kJ/mol        #83MIY/KLE
-     -analytic -1.10801E+1 0E+0 7.75491E+3 0E+0 0E+0
+Fe3Si4O10(OH)2 = +3.000Fe+2     -6.000H+       +4.000H4(SiO4) -4.000H2O      
+      log_k       +14.99            
+      delta_h     -149.351  #kJ/mol 
+#     Enthalpy of formation: -4822.990 kJ/mol  83MIY/KLE
+      -analytic 	-11.17517E+0   00.00000E+0    78.01146E+2    00.00000E+0    00.00000E+0    
+      -Vm       148.500
 
 Mirabilite
-Na2SO4:10H2O     = 2.000Na+     + 1.000SO4-2     + 10.000H2O
-     log_k    -1.230     #84HAR/MOL
-     delta_h  79.471     #kJ/mol        
-     # Enthalpy of formation:           -4327.791        #kJ/mol        
-     -analytic 1.26927E+1 0E+0 -4.15105E+3 0E+0 0E+0
+Na2SO4:10H2O = +2.000Na+      +1.000SO4-2    +10.000H2O     
+      log_k       -1.23             #84HAR/MOL
+      delta_h     +79.471   #kJ/mol 
+#     Enthalpy of formation: -4327.788 kJ/mol  
+      -analytic 	12.69272E+0    00.00000E+0    -41.51059E+2   00.00000E+0    00.00000E+0    
+      -Vm       219.800
+
+Mn(cr)
+Mn = +1.000Mn+2     +2.000e-       
+      log_k       +39.99            
+      delta_h     -220.800  #kJ/mol 
+#     Enthalpy of formation: +0.000    kJ/mol  82WAG/EVA in 05OLI/NOL
+      -analytic 	13.07500E-1    00.00000E+0    11.53319E+3    00.00000E+0    00.00000E+0    
 
 Mn(H2SiO4)(s)
-Mn(H2SiO4)     = 1.000Mn+2     - 2.000H+     + 1.000H4(SiO4)
-     log_k    12.440     #88CHA/NEW
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 1.244E+1 0E+0 0E+0 0E+0 0E+0
+Mn(H2SiO4) = +1.000Mn+2     -2.000H+       +1.000H4(SiO4) 
+      log_k       +12.44            #88CHA/NEW
+      -analytic 	12.44000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
 
 Mn(HPO4)(s)
-Mn(HPO4)     = 1.000Mn+2     - 1.000H+     + 1.000H2(PO4)-
-     log_k    -5.740     #96FAL/REA
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic -5.74E+0 0E+0 0E+0 0E+0 0E+0
-
-Mn(SO4)(s)
-Mn(SO4)     = 1.000Mn+2     + 1.000SO4-2
-     log_k    -2.680     #96FAL/REA
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic -2.68E+0 0E+0 0E+0 0E+0 0E+0
+Mn(HPO4) = +1.000Mn+2     -1.000H+       +1.000H2(PO4)- 
+      log_k       -5.74             #96FAL/REA
+      -analytic 	-57.40000E-1   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
 
 Mn(SeO3):2H2O(cr)
-Mn(SeO3):2H2O     = 1.000Mn+2     + 1.000SeO3-2     + 2.000H2O
-     log_k    -7.600     #05OLI/NOL
-     delta_h  -18.920    #kJ/mol        
-     # Enthalpy of formation:           -1280.7        #kJ/mol        #05OLI/NOL
-     -analytic -1.09146E+1 0E+0 9.88259E+2 0E+0 0E+0
+Mn(SeO3):2H2O = +1.000Mn+2     +1.000SeO3-2   +2.000H2O      
+      log_k       -7.60             #05OLI/NOL
+      delta_h     -18.920   #kJ/mol 
+#     Enthalpy of formation: -1280.700 kJ/mol  05OLI/NOL
+      -analytic 	-10.91464E+0   00.00000E+0    98.82604E+1    00.00000E+0    00.00000E+0    
 
-#Mn(cr)
-#Mn     = 1.000Mn+2     + 1.000H2O     - 2.000H+     - 0.500O2
-     # log_k             
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:           0        #kJ/mol        #82WAG/EVA in 05OLI/NOL
-     # -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 
+Mn(SO4)(s)
+Mn(SO4) = +1.000Mn+2     +1.000SO4-2    
+      log_k       -2.68             #96FAL/REA
+      -analytic 	-26.80000E-1   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
 
 Mn2(Pyrophos)(s)
-Mn2(Pyrophos)     = 2.000Mn+2     + 1.000Pyrophos-4
-     log_k   -19.500     #88CHA/NEW
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic -1.95E+1 0E+0 0E+0 0E+0 0E+0
+Mn2(Pyrophos) = +2.000Mn+2     +1.000Pyrophos-4 
+      log_k       -19.50            #88CHA/NEW
+      -analytic 	-19.50000E+0   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
 
 Mn3(PO4)2(s)
-Mn3(PO4)2     = 3.000Mn+2     - 4.000H+     + 2.000H2(PO4)-
-     log_k    15.320     #96FAL/REA
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 1.532E+1 0E+0 0E+0 0E+0 0E+0
+Mn3(PO4)2 = +3.000Mn+2     -4.000H+       +2.000H2(PO4)- 
+      log_k       +15.32            #96FAL/REA
+      -analytic 	15.32000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
 
 Mn3(PO4)2:3H2O(s)
-Mn3(PO4)2:3H2O     = 3.000Mn+2     - 4.000H+     + 2.000H2(PO4)-     + 3.000H2O
-     log_k     2.320     #96FAL/REA
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 2.32E+0 0E+0 0E+0 0E+0 0E+0
+Mn3(PO4)2:3H2O = +3.000Mn+2     -4.000H+       +2.000H2(PO4)- +3.000H2O      
+      log_k       +2.32             #96FAL/REA
+      -analytic 	23.20000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
 
 MnCl2:2H2O(s)
-MnCl2:2H2O     = 1.000Mn+2     + 2.000Cl-     + 2.000H2O
-     log_k     3.980     #96FAL/REA
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 3.98E+0 0E+0 0E+0 0E+0 0E+0
+MnCl2:2H2O = +1.000Mn+2     +2.000Cl-      +2.000H2O      
+      log_k       +3.98             #96FAL/REA
+      -analytic 	39.80000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
 
 MnCl2:4H2O(s)
-MnCl2:4H2O     = 1.000Mn+2     + 2.000Cl-     + 4.000H2O
-     log_k     2.710     #96FAL/REA
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 2.71E+0 0E+0 0E+0 0E+0 0E+0
+MnCl2:4H2O = +1.000Mn+2     +2.000Cl-      +4.000H2O      
+      log_k       +2.71             #96FAL/REA
+      -analytic 	27.10000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
 
 MnCl2:H2O(s)
-MnCl2:H2O     = 1.000Mn+2     + 2.000Cl-     + 1.000H2O
-     log_k     5.530     #96FAL/REA
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 5.53E+0 0E+0 0E+0 0E+0 0E+0
+MnCl2:H2O = +1.000Mn+2     +2.000Cl-      +1.000H2O      
+      log_k       +5.53             #96FAL/REA
+      -analytic 	55.30000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
 
 MnO(s)
-MnO     = 1.000Mn+2     - 2.000H+     + 1.000H2O
-     log_k    17.900     #96FAL/REA
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 1.79E+1 0E+0 0E+0 0E+0 0E+0
+MnO = +1.000Mn+2     -2.000H+       +1.000H2O      
+      log_k       +17.90            #96FAL/REA
+      -analytic 	17.90000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
 
 MnO2(s)
-MnO2     = 1.000Mn+2     - 2.000H+     + 1.000H2O     + 0.500O2
-     log_k    -0.990     #NAGRA, TR 91-18; F.J. PEARSON, U. BERNER, W. HUMMEL; Nagra thermochemical data base, supplemental data 05/92
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic -9.9E-1 0E+0 0E+0 0E+0 0E+0
+MnO2 = +1.000Mn+2     -4.000H+       -2.000e-       +2.000H2O      
+      log_k       +42.00            #NAGRA, TR 91-18; F.J. PEARSON, U. BERNER, W. HUMMEL; Nagra thermochemical data base, supplemental data 05/92
+      -analytic 	42.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
 
 MnSe(alfa)
-MnSe     = 1.000Mn+2     - 1.000H+     + 1.000HSe-
-     log_k     0.300     
-     delta_h  -28.579    #kJ/mol        
-     # Enthalpy of formation:           -177.921        #kJ/mol        
-     -analytic -4.70682E+0 0E+0 1.49278E+3 0E+0 0E+0
+MnSe = +1.000Mn+2     -1.000H+       +1.000HSe-     
+      log_k       +0.33             
+      delta_h     -28.579   #kJ/mol 
+#     Enthalpy of formation: -177.921  kJ/mol  
+      -analytic 	-46.76826E-1   00.00000E+0    14.92785E+2    00.00000E+0    00.00000E+0    
 
 MnSe2(cr)
-MnSe2     = 1.000Mn+2     + 2.000HSe-     - 1.000H2O     + 0.500O2
-     log_k   -51.140     
-     delta_h  268.063    #kJ/mol        
-     # Enthalpy of formation:           -180.5        #kJ/mol        #05OLI/NOL
-     -analytic -4.17745E+0 0E+0 -1.40019E+4 0E+0 0E+0
+MnSe2 = +1.000Mn+2     -2.000H+       -2.000e-       +2.000HSe-     
+      log_k       -8.12             
+      delta_h     -11.700   #kJ/mol 
+#     Enthalpy of formation: -180.500  kJ/mol  05OLI/NOL
+      -analytic 	-10.16975E+0   00.00000E+0    61.11336E+1    00.00000E+0    00.00000E+0    
 
-Mo(s)
-Mo     = 2.000H+     + 1.000MoO4-2     - 1.000H2O     - 1.500O2
-     log_k   109.390     
-     delta_h -692.969    #kJ/mol        
-     # Enthalpy of formation:           0        #kJ/mol        #82WAG/EVA
-     -analytic -1.20128E+1 0E+0 3.61962E+4 0E+0 0E+0
+Mo(cr)
+Mo = +8.000H+       +6.000e-       +1.000MoO4-2   -4.000H2O      
+      log_k       -19.58            
+      delta_h     +146.320  #kJ/mol 
+#     Enthalpy of formation: +0.000    kJ/mol  82WAG/EVA
+      -analytic 	60.54164E-1    00.00000E+0    -76.42826E+2   00.00000E+0    00.00000E+0    
 
 Mo3O8(s)
-Mo3O8     = 6.000H+     + 3.000MoO4-2     - 3.000H2O     - 0.500O2
-     log_k   -20.570     
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic -2.057E+1 0E+0 0E+0 0E+0 0E+0
-
-MoO2(s)
-MoO2     = 2.000H+     + 1.000MoO4-2     - 1.000H2O     - 0.500O2
-     log_k    13.110     
-     delta_h -117.246    #kJ/mol        
-     # Enthalpy of formation:           -587.857        #kJ/mol        
-     -analytic -7.43059E+0 0E+0 6.12418E+3 0E+0 0E+0
-
-MoO3(s)
-MoO3     = 2.000H+     + 1.000MoO4-2     - 1.000H2O
-     log_k   -11.980     
-     delta_h  34.001     #kJ/mol        
-     # Enthalpy of formation:           -745.171        #kJ/mol        
-     -analytic -6.02329E+0 0E+0 -1.77599E+3 0E+0 0E+0
-
-MoS2(s)
-MoS2     = 4.000H+     + 2.000HS-     + 1.000MoO4-2     - 3.000H2O     - 0.500O2
-     log_k   -26.920     
-     delta_h  105.752    #kJ/mol        
-     # Enthalpy of formation:           -271.795        #kJ/mol        
-     -analytic -8.39307E+0 0E+0 -5.5238E+3 0E+0 0E+0
-
-MoS3(s)
-MoS3     = 5.000H+     + 3.000HS-     + 1.000MoO4-2     - 4.000H2O
-     log_k   -68.070     
-     delta_h  354.849    #kJ/mol        
-     # Enthalpy of formation:           -257.429        #kJ/mol        
-     -analytic -5.90321E+0 0E+0 -1.8535E+4 0E+0 0E+0
+Mo3O8 = +8.000H+       +2.000e-       +3.000MoO4-2   -4.000H2O      
+      log_k       -63.56            
+      -analytic 	-63.56000E+0   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
 
 Monocarboaluminate
-(CaO)3Al2O3:CaCO3:10.68H2O     = 4.000Ca+2     + 2.000Al+3     - 12.000H+     + 1.000CO3-2     + 16.680H2O
-     log_k    70.300     #95DAM/GLA
-     delta_h -515.924    #kJ/mol        
-     # Enthalpy of formation:           -8175.75        #kJ/mol        #10BLA/BOU2
-     -analytic -2.00859E+1 0E+0 2.69485E+4 0E+0 0E+0
+(CaO)3Al2O3:CaCO3:10.68H2O = +4.000Ca+2     +2.000Al+3     -12.000H+      +1.000CO3-2    +16.680H2O     
+      log_k       +70.30            #95DAM/GLA
+      delta_h     -515.924  #kJ/mol 
+#     Enthalpy of formation: -8175.750 kJ/mol  10BLA/BOU2
+      -analytic 	-20.08600E+0   00.00000E+0    26.94859E+3    00.00000E+0    00.00000E+0    
+      -Vm       261.960
 
 Monosulfate-Fe
-Ca4Fe2(SO4)(OH)12:6H2O     = 4.000Ca+2     + 2.000Fe+3     - 12.000H+     + 1.000SO4-2     + 18.000H2O
-     log_k    66.050     #10BLA/BOU2
-     delta_h -477.312    #kJ/mol        
-     # Enthalpy of formation:           -7846.968        #kJ/mol        
-     -analytic -1.75714E+1 0E+0 2.49317E+4 0E+0 0E+0
+Ca4Fe2(SO4)(OH)12:6H2O = +4.000Ca+2     +2.000Fe+3     -12.000H+      +1.000SO4-2    +18.000H2O     
+      log_k       +66.05            #10BLA/BOU2
+      delta_h     -479.966  #kJ/mol 
+#     Enthalpy of formation: -7846.419 kJ/mol  
+      -analytic 	-18.03643E+0   00.00000E+0    25.07037E+3    00.00000E+0    00.00000E+0    
+      -Vm       316.060
 
 Monosulfoaluminate
-Ca4Al2(SO4)(OH)12:6H2O     = 4.000Ca+2     + 2.000Al+3     - 12.000H+     + 1.000SO4-2     + 18.000H2O
-     log_k    73.070     #10BLA/BOU2
-     delta_h -539.400    #kJ/mol        
-     # Enthalpy of formation:           -8763.68        #kJ/mol        #10BLA/BOU2
-     -analytic -2.14287E+1 0E+0 2.81748E+4 0E+0 0E+0
+Ca4Al2(SO4)(OH)12:6H2O = +4.000Ca+2     +2.000Al+3     -12.000H+      +1.000SO4-2    +18.000H2O     
+      log_k       +73.07            #10BLA/BOU2
+      delta_h     -539.400  #kJ/mol 
+#     Enthalpy of formation: -8763.680 kJ/mol  10BLA/BOU2
+      -analytic 	-21.42882E+0   00.00000E+0    28.17482E+3    00.00000E+0    00.00000E+0    
+      -Vm       311.260
 
 Montmorillonite-BCCa
-Ca0.17Mg0.34Al1.66Si4O10(OH)2     = 0.170Ca+2     + 0.340Mg+2     + 1.660Al+3     - 6.000H+     + 4.000H4(SiO4)     - 4.000H2O
-     log_k     4.200     
-     delta_h -156.000    #kJ/mol        
-     # Enthalpy of formation:           -5690.29        #kJ/mol        #15BLA/VIE
-     -analytic -2.313E+1 0E+0 8.14844E+3 0E+0 0E+0
+Ca0.17Mg0.34Al1.66Si4O10(OH)2 = +0.170Ca+2     +0.340Mg+2     +1.660Al+3     -6.000H+       +4.000H4(SiO4) -4.000H2O      
+      log_k       +4.20             
+      delta_h     -156.000  #kJ/mol 
+#     Enthalpy of formation: -5690.290 kJ/mol  15BLA/VIE
+      -analytic 	-23.13003E+0   00.00000E+0    81.48448E+2    00.00000E+0    00.00000E+0    
+      -Vm       135.580
 
 Montmorillonite-BCK
-K0.34Mg0.34Al1.66Si4O10(OH)2     = 0.340Mg+2     + 0.340K+     + 1.660Al+3     - 6.000H+     + 4.000H4(SiO4)     - 4.000H2O
-     log_k     2.810     
-     delta_h -136.198    #kJ/mol        
-     # Enthalpy of formation:           -5703.51        #kJ/mol        #15BLA/VIE
-     -analytic -2.10508E+1 0E+0 7.11411E+3 0E+0 0E+0
+K0.34Mg0.34Al1.66Si4O10(OH)2 = +0.340Mg+2     +0.340K+       +1.660Al+3     -6.000H+       +4.000H4(SiO4) -4.000H2O      
+      log_k       +2.81             
+      delta_h     -136.198  #kJ/mol 
+#     Enthalpy of formation: -5703.510 kJ/mol  15BLA/VIE
+      -analytic 	-21.05087E+0   00.00000E+0    71.14117E+2    00.00000E+0    00.00000E+0    
+      -Vm       134.690
 
 Montmorillonite-BCMg
-Mg0.17Mg0.34Al1.66Si4O10(OH)2     = 0.510Mg+2     + 1.660Al+3     - 6.000H+     + 4.000H4(SiO4)     - 4.000H2O
-     log_k     3.690     
-     delta_h -157.360    #kJ/mol        
-     # Enthalpy of formation:           -5676.01        #kJ/mol        #15BLA/VIE
-     -analytic -2.38782E+1 0E+0 8.21947E+3 0E+0 0E+0
+Mg0.17Mg0.34Al1.66Si4O10(OH)2 = +0.510Mg+2     +1.660Al+3     -6.000H+       +4.000H4(SiO4) -4.000H2O      
+      log_k       +3.69             
+      delta_h     -157.360  #kJ/mol 
+#     Enthalpy of formation: -5676.010 kJ/mol  15BLA/VIE
+      -analytic 	-23.87829E+0   00.00000E+0    82.19485E+2    00.00000E+0    00.00000E+0    
+      -Vm       131.580
 
 Montmorillonite-BCNa
-Na0.34Mg0.34Al1.66Si4O10(OH)2     = 0.340Mg+2     + 0.340Na+     + 1.660Al+3     - 6.000H+     + 4.000H4(SiO4)     - 4.000H2O
-     log_k     3.390     
-     delta_h -145.286    #kJ/mol        
-     # Enthalpy of formation:           -5690.41        #kJ/mol        #15BLA/VIE
-     -analytic -2.2063E+1 0E+0 7.58881E+3 0E+0 0E+0
+Na0.34Mg0.34Al1.66Si4O10(OH)2 = +0.340Mg+2     +0.340Na+      +1.660Al+3     -6.000H+       +4.000H4(SiO4) -4.000H2O      
+      log_k       +3.39             
+      delta_h     -145.286  #kJ/mol 
+#     Enthalpy of formation: -5690.410 kJ/mol  15BLA/VIE
+      -analytic 	-22.06301E+0   00.00000E+0    75.88816E+2    00.00000E+0    00.00000E+0    
+      -Vm       133.960
 
 Montmorillonite-HCCa
-Ca0.3Mg0.6Al1.4Si4O10(OH)2     = 0.300Ca+2     + 0.600Mg+2     + 1.400Al+3     - 6.000H+     + 4.000H4(SiO4)     - 4.000H2O
-     log_k     6.890     
-     delta_h -163.896    #kJ/mol        
-     # Enthalpy of formation:           -5734.42        #kJ/mol        #15BLA/VIE
-     -analytic -2.18233E+1 0E+0 8.56087E+3 0E+0 0E+0
+Ca0.3Mg0.6Al1.4Si4O10(OH)2 = +0.300Ca+2     +0.600Mg+2     +1.400Al+3     -6.000H+       +4.000H4(SiO4) -4.000H2O      
+      log_k       +6.89             
+      delta_h     -163.896  #kJ/mol 
+#     Enthalpy of formation: -5734.420 kJ/mol  15BLA/VIE
+      -analytic 	-21.82335E+0   00.00000E+0    85.60884E+2    00.00000E+0    00.00000E+0    
+      -Vm       140.320
 
 Montmorillonite-HCK
-K0.6Mg0.6Al1.4Si4O10(OH)2     = 0.600Mg+2     + 0.600K+     + 1.400Al+3     - 6.000H+     + 4.000H4(SiO4)     - 4.000H2O
-     log_k     4.430     
-     delta_h -128.960    #kJ/mol        
-     # Enthalpy of formation:           -5757.74        #kJ/mol        #15BLA/VIE
-     -analytic -1.81628E+1 0E+0 6.73604E+3 0E+0 0E+0
+K0.6Mg0.6Al1.4Si4O10(OH)2 = +0.600Mg+2     +0.600K+       +1.400Al+3     -6.000H+       +4.000H4(SiO4) -4.000H2O      
+      log_k       +4.43             
+      delta_h     -128.960  #kJ/mol 
+#     Enthalpy of formation: -5757.740 kJ/mol  15BLA/VIE
+      -analytic 	-18.16282E+0   00.00000E+0    67.36050E+2    00.00000E+0    00.00000E+0    
+      -Vm       138.750
 
 Montmorillonite-HCMg
-Mg0.3Mg0.6Al1.4Si4O10(OH)2     = 0.900Mg+2     + 1.400Al+3     - 6.000H+     + 4.000H4(SiO4)     - 4.000H2O
-     log_k     5.980     
-     delta_h -166.296    #kJ/mol        
-     # Enthalpy of formation:           -5709.22        #kJ/mol        #15BLA/VIE
-     -analytic -2.31538E+1 0E+0 8.68623E+3 0E+0 0E+0
+Mg0.3Mg0.6Al1.4Si4O10(OH)2 = +0.900Mg+2     +1.400Al+3     -6.000H+       +4.000H4(SiO4) -4.000H2O      
+      log_k       +5.98             
+      delta_h     -166.296  #kJ/mol 
+#     Enthalpy of formation: -5709.220 kJ/mol  15BLA/VIE
+      -analytic 	-23.15381E+0   00.00000E+0    86.86245E+2    00.00000E+0    00.00000E+0    
+      -Vm       133.270
 
 Montmorillonite-HCNa
-Na0.6Mg0.6Al1.4Si4O10(OH)2     = 0.600Mg+2     + 0.600Na+     + 1.400Al+3     - 6.000H+     + 4.000H4(SiO4)     - 4.000H2O
-     log_k     5.450     
-     delta_h -144.990    #kJ/mol        
-     # Enthalpy of formation:           -5734.63        #kJ/mol        #15BLA/VIE
-     -analytic -1.99511E+1 0E+0 7.57334E+3 0E+0 0E+0
+Na0.6Mg0.6Al1.4Si4O10(OH)2 = +0.600Mg+2     +0.600Na+      +1.400Al+3     -6.000H+       +4.000H4(SiO4) -4.000H2O      
+      log_k       +5.45             
+      delta_h     -144.990  #kJ/mol 
+#     Enthalpy of formation: -5734.630 kJ/mol  15BLA/VIE
+      -analytic 	-19.95116E+0   00.00000E+0    75.73355E+2    00.00000E+0    00.00000E+0    
+      -Vm       137.470
+
+MoO2(s)
+MoO2 = +4.000H+       +2.000e-       +1.000MoO4-2   -2.000H2O      
+      log_k       -29.88            
+      delta_h     +162.510  #kJ/mol 
+#     Enthalpy of formation: -587.851  kJ/mol  
+      -analytic 	-14.09470E-1   00.00000E+0    -84.88488E+2   00.00000E+0    00.00000E+0    
+
+MoO3(s)
+MoO3 = +2.000H+       +1.000MoO4-2   -1.000H2O      
+      log_k       -11.98            
+      delta_h     +34.001   #kJ/mol 
+#     Enthalpy of formation: -745.171  kJ/mol  
+      -analytic 	-60.23280E-1   00.00000E+0    -17.75996E+2   00.00000E+0    00.00000E+0    
 
 Mordenite_Ca
-Ca0.515Al1.03Si4.97O12:3.1H2O     = 0.515Ca+2     + 1.030Al+3     - 4.120H+     + 4.970H4(SiO4)     - 4.780H2O
-     log_k    -2.920     #09BLA
-     delta_h  -74.768    #kJ/mol        
-     # Enthalpy of formation:           -6655.295        #kJ/mol        
-     -analytic -1.60188E+1 0E+0 3.9054E+3 0E+0 0E+0
+Ca0.515Al1.03Si4.97O12:3.1H2O = +0.515Ca+2     +1.030Al+3     -4.120H+       +4.970H4(SiO4) -4.780H2O      
+      log_k       -2.92             #09BLA
+      delta_h     -74.732   #kJ/mol 
+#     Enthalpy of formation: -6655.334 kJ/mol  
+      -analytic 	-16.01248E+0   00.00000E+0    39.03524E+2    00.00000E+0    00.00000E+0    
+      -Vm       209.800
 
 Mordenite_Oregon
-Ca0.289Na0.362Al0.94Si5.06O12:3.468H2O     = 0.289Ca+2     + 0.362Na+     + 0.940Al+3     - 3.760H+     + 5.060H4(SiO4)     - 4.772H2O
-     log_k    -4.160     
-     delta_h  -41.247    #kJ/mol        
-     # Enthalpy of formation:           -6738.44        #kJ/mol        #92JOH/TAS
-     -analytic -1.13862E+1 0E+0 2.15448E+3 0E+0 0E+0
+Ca0.289Na0.362Al0.94Si5.06O12:3.468H2O = +0.289Ca+2     +0.362Na+      +0.940Al+3     -3.760H+       +5.060H4(SiO4) -4.772H2O      
+      log_k       -4.18             
+      delta_h     -41.247   #kJ/mol 
+#     Enthalpy of formation: -6738.440 kJ/mol  92JOH/TAS
+      -analytic 	-11.40616E+0   00.00000E+0    21.54481E+2    00.00000E+0    00.00000E+0    
+      -Vm       212.400
+
+MoS2(s)
+MoS2 = +6.000H+       +2.000e-       +2.000HS-      +1.000MoO4-2   -4.000H2O      
+      log_k       -69.91            
+      delta_h     +385.522  #kJ/mol 
+#     Enthalpy of formation: -271.804  kJ/mol  
+      -analytic 	-23.69445E-1   00.00000E+0    -20.13722E+3   00.00000E+0    00.00000E+0    
+
+MoS3(s)
+MoS3 = +5.000H+       +3.000HS-      +1.000MoO4-2   -4.000H2O      
+      log_k       -68.07            
+      delta_h     +354.847  #kJ/mol 
+#     Enthalpy of formation: -257.429  kJ/mol  
+      -analytic 	-59.03474E-1   00.00000E+0    -18.53495E+3   00.00000E+0    00.00000E+0    
 
 Muscovite
-KAl3Si3O10(OH)2     = 1.000K+     + 3.000Al+3     - 10.000H+     + 3.000H4(SiO4)
-     log_k    13.040     
-     delta_h -276.122    #kJ/mol        
-     # Enthalpy of formation:           -5974.8        #kJ/mol        #95HAS/CYG
-     -analytic -3.53344E+1 0E+0 1.44228E+4 0E+0 0E+0
-
-Na(NO3)(s)
-Na(NO3)     = 1.000Na+     + 1.000NO3-
-     log_k     1.090     #96FAL/REA
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 1.09E+0 0E+0 0E+0 0E+0 0E+0
-
-Na(TcO4):4H2O(s)
-Na(TcO4):4H2O     = 1.000Na+     + 1.000TcO4-     + 4.000H2O
-     log_k     0.790     #99RAR/RAN
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 7.9E-1 0E+0 0E+0 0E+0 0E+0
+KAl3Si3O10(OH)2 = +1.000K+       +3.000Al+3     -10.000H+      +3.000H4(SiO4) 
+      log_k       +13.02            
+      delta_h     -276.122  #kJ/mol 
+#     Enthalpy of formation: -5974.800 kJ/mol  95HAS/CYG
+      -analytic 	-35.35450E+0   00.00000E+0    14.42286E+3    00.00000E+0    00.00000E+0    
+      -Vm       140.810
 
 Na(cr)
-Na     = 1.000Na+     + 0.500H2O     - 1.000H+     - 0.250O2
-     log_k    67.385     
-     delta_h -380.222    #kJ/mol        
-     # Enthalpy of formation:           0        #kJ/mol        #92GRE/FUG (89COX/WAG)
-     -analytic 7.7315E-1 0E+0 1.98603E+4 0E+0 0E+0
+Na = +1.000Na+      +1.000e-       
+      log_k       +45.89            
+      delta_h     -240.340  #kJ/mol 
+#     Enthalpy of formation: +0.000    kJ/mol  92GRE/FUG (89COX/WAG)
+      -analytic 	37.84239E-1    00.00000E+0    12.55383E+3    00.00000E+0    00.00000E+0    
+
+Na(NO3)(s)
+Na(NO3) = +1.000Na+      +1.000NO3-     
+      log_k       +1.09             #96FAL/REA
+      -analytic 	10.90000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
 
 Na2(CO3)(cr)
-Na2(CO3)     = 2.000Na+     + 1.000CO3-2
-     log_k     1.120     
-     delta_h  -26.710    #kJ/mol        
-     # Enthalpy of formation:           -1129.2        #kJ/mol        #95ROB/HEM
-     -analytic -3.55938E+0 0E+0 1.39516E+3 0E+0 0E+0
+Na2(CO3) = +2.000Na+      +1.000CO3-2    
+      log_k       +1.12             
+      delta_h     -26.710   #kJ/mol 
+#     Enthalpy of formation: -1129.200 kJ/mol  95ROB/HEM
+      -analytic 	-35.59391E-1   00.00000E+0    13.95160E+2    00.00000E+0    00.00000E+0    
 
 Na2B4O7(cr)
-Na2B4O7     = 2.000Na+     + 2.000H+     + 4.000B(OH)4-     - 9.000H2O
-     log_k   -16.060     
-     delta_h   2.534     #kJ/mol        
-     # Enthalpy of formation:           -3291.208        #kJ/mol        
-     -analytic -1.56161E+1 0E+0 -1.3236E+2 0E+0 0E+0
+Na2B4O7 = +2.000Na+      +2.000H+       +4.000B(OH)4-  -9.000H2O      
+      log_k       -16.06            
+      delta_h     +2.520    #kJ/mol 
+#     Enthalpy of formation: -3291.196 kJ/mol  
+      -analytic 	-15.61851E+0   00.00000E+0    -13.16288E+1   00.00000E+0    00.00000E+0    
 
 Na2B4O7:10H2O(s)
-Na2B4O7:10H2O     = 2.000Na+     + 2.000H+     + 4.000B(OH)4-     + 1.000H2O
-     log_k   -24.580     
-     delta_h  141.721    #kJ/mol        
-     # Enthalpy of formation:           -6288.445        #kJ/mol        
-     -analytic 2.48417E-1 0E+0 -7.40259E+3 0E+0 0E+0
+Na2B4O7:10H2O = +2.000Na+      +2.000H+       +4.000B(OH)4-  +1.000H2O      
+      log_k       -24.58            
+      delta_h     +141.471  #kJ/mol 
+#     Enthalpy of formation: -6288.445 kJ/mol  
+      -analytic 	20.46553E-2    00.00000E+0    -73.89545E+2   00.00000E+0    00.00000E+0    
 
 Na2CO3:7H2O(s)
-Na2CO3:7H2O     = 2.000Na+     + 1.000CO3-2     + 7.000H2O
-     log_k    -0.460     #84HAR/MOL
-     delta_h  42.682     #kJ/mol        
-     # Enthalpy of formation:           -3199.402        #kJ/mol        
-     -analytic 7.01755E+0 0E+0 -2.22943E+3 0E+0 0E+0
+Na2CO3:7H2O = +2.000Na+      +1.000CO3-2    +7.000H2O      
+      log_k       -0.46             #84HAR/MOL
+      delta_h     +42.682   #kJ/mol 
+#     Enthalpy of formation: -3199.400 kJ/mol  
+      -analytic 	70.17565E-1    00.00000E+0    -22.29436E+2   00.00000E+0    00.00000E+0    
 
 Na2HPO4(cr)
-Na2HPO4     = 2.000Na+     - 1.000H+     + 1.000H2(PO4)-
-     log_k     9.240     
-     delta_h  -35.180    #kJ/mol        
-     # Enthalpy of formation:           -1748.1        #kJ/mol        #82WAG/EVA
-     -analytic 3.07674E+0 0E+0 1.83758E+3 0E+0 0E+0
+Na2HPO4 = +2.000Na+      -1.000H+       +1.000H2(PO4)- 
+      log_k       +9.24             
+      delta_h     -35.180   #kJ/mol 
+#     Enthalpy of formation: -1748.100 kJ/mol  82WAG/EVA
+      -analytic 	30.76729E-1    00.00000E+0    18.37579E+2    00.00000E+0    00.00000E+0    
+
+Na2Np2O7(cr)
+Na2Np2O7 = +2.000Na+      +2.000NpO2+2   -6.000H+       +3.000H2O      
+      log_k       +25.20            #20GRE/GAO
+      -analytic 	25.20000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
 
 Na2O(cr)
-Na2O     = 2.000Na+     - 2.000H+     + 1.000H2O
-     log_k    67.460     
-     delta_h -351.710    #kJ/mol        
-     # Enthalpy of formation:           -414.8        #kJ/mol        #95ROB/HEM
-     -analytic 5.84314E+0 0E+0 1.83711E+4 0E+0 0E+0
+Na2O = +2.000Na+      -2.000H+       +1.000H2O      
+      log_k       +67.46            
+      delta_h     -351.710  #kJ/mol 
+#     Enthalpy of formation: -414.800  kJ/mol  95ROB/HEM
+      -analytic 	58.43053E-1    00.00000E+0    18.37109E+3    00.00000E+0    00.00000E+0    
+
+Na2U2O7:H2O(cr)
+Na2U2O7:H2O = +2.000Na+      +2.000UO2+2    -6.000H+       +4.000H2O      
+      log_k       +24.40            #20GRE/GAO
+      -analytic 	24.40000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
 
 Na2ZrSi2O7(cr)
-Na2ZrSi2O7     = 2.000Na+     - 6.000H+     + 2.000H4(SiO4)     + 1.000Zr+4     - 1.000H2O
-     log_k     3.740     
-     delta_h -119.738    #kJ/mol        
-     # Enthalpy of formation:           -3606        #kJ/mol        #05BRO/CUR
-     -analytic -1.72372E+1 0E+0 6.25434E+3 0E+0 0E+0
+Na2ZrSi2O7 = +2.000Na+      -6.000H+       +2.000H4(SiO4) +1.000Zr+4     -1.000H2O      
+      log_k       +3.74             
+      delta_h     -119.738  #kJ/mol 
+#     Enthalpy of formation: -3606.000 kJ/mol  05BRO/CUR
+      -analytic 	-17.23720E+0   00.00000E+0    62.54351E+2    00.00000E+0    00.00000E+0    
 
 Na2ZrSi3O9:2H2O(cr)
-Na2ZrSi3O9:2H2O     = 2.000Na+     - 6.000H+     + 3.000H4(SiO4)     + 1.000Zr+4     - 1.000H2O
-     log_k    15.580     
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 1.558E+1 0E+0 0E+0 0E+0 0E+0
+Na2ZrSi3O9:2H2O = +2.000Na+      -6.000H+       +3.000H4(SiO4) +1.000Zr+4     -1.000H2O      
+      log_k       +15.58            
+      -analytic 	15.58000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
 
 Na2ZrSi4O11(cr)
-Na2ZrSi4O11     = 2.000Na+     - 6.000H+     + 4.000H4(SiO4)     + 1.000Zr+4     - 5.000H2O
-     log_k   -13.560     
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic -1.356E+1 0E+0 0E+0 0E+0 0E+0
+Na2ZrSi4O11 = +2.000Na+      -6.000H+       +4.000H4(SiO4) +1.000Zr+4     -5.000H2O      
+      log_k       -13.56            
+      -analytic 	-13.56000E+0   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
 
 Na2ZrSi6O15:3H2O(cr)
-Na2ZrSi6O15:3H2O     = 2.000Na+     - 6.000H+     + 6.000H4(SiO4)     + 1.000Zr+4     - 6.000H2O
-     log_k    16.460     
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 1.646E+1 0E+0 0E+0 0E+0 0E+0
+Na2ZrSi6O15:3H2O = +2.000Na+      -6.000H+       +6.000H4(SiO4) +1.000Zr+4     -6.000H2O      
+      log_k       +16.46            
+      -analytic 	16.46000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
 
 Na2ZrSiO5(cr)
-Na2ZrSiO5     = 2.000Na+     - 6.000H+     + 1.000H4(SiO4)     + 1.000Zr+4     + 1.000H2O
-     log_k    13.190     
-     delta_h -166.204    #kJ/mol        
-     # Enthalpy of formation:           -2670        #kJ/mol        #05BRO/CUR
-     -analytic -1.59276E+1 0E+0 8.68143E+3 0E+0 0E+0
+Na2ZrSiO5 = +2.000Na+      -6.000H+       +1.000H4(SiO4) +1.000Zr+4     +1.000H2O      
+      log_k       +13.19            
+      delta_h     -166.204  #kJ/mol 
+#     Enthalpy of formation: -2670.000 kJ/mol  05BRO/CUR
+      -analytic 	-15.92769E+0   00.00000E+0    86.81440E+2    00.00000E+0    00.00000E+0    
+
+Na3NpO2(CO3)2(cr)
+Na3NpO2(CO3)2 = +3.000Na+      +1.000NpO2+    +2.000CO3-2    
+      log_k       -14.22            #03GUI/FAN
+      -analytic 	-14.22000E+0   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
 
 Na3PO4(cr)
-Na3PO4     = 3.000Na+     - 2.000H+     + 1.000H2(PO4)-
-     log_k    23.520     
-     delta_h -106.218    #kJ/mol        
-     # Enthalpy of formation:           -1917.402        #kJ/mol        #74NAU/RYZ
-     -analytic 4.91143E+0 0E+0 5.54814E+3 0E+0 0E+0
+Na3PO4 = +3.000Na+      -2.000H+       +1.000H2(PO4)- 
+      log_k       +23.52            
+      delta_h     -106.218  #kJ/mol 
+#     Enthalpy of formation: -1917.402 kJ/mol  74NAU/RYZ
+      -analytic 	49.11405E-1    00.00000E+0    55.48153E+2    00.00000E+0    00.00000E+0    
 
 Na4Zr2Si3O12(cr)
-Na4Zr2Si3O12     = 4.000Na+     - 12.000H+     + 3.000H4(SiO4)     + 2.000Zr+4
-     log_k    15.510     
-     delta_h -276.942    #kJ/mol        
-     # Enthalpy of formation:           -6285        #kJ/mol        #05BRO/CUR
-     -analytic -3.30081E+1 0E+0 1.44657E+4 0E+0 0E+0
+Na4Zr2Si3O12 = +4.000Na+      -12.000H+      +3.000H4(SiO4) +2.000Zr+4     
+      log_k       +15.50            
+      delta_h     -276.942  #kJ/mol 
+#     Enthalpy of formation: -6285.000 kJ/mol  05BRO/CUR
+      -analytic 	-33.01816E+0   00.00000E+0    14.46569E+3    00.00000E+0    00.00000E+0    
 
 Na6Th(CO3)5:12H2O(cr)
-Na6Th(CO3)5:12H2O     = 6.000Na+     + 1.000Th+4     + 5.000CO3-2     + 12.000H2O
-     log_k   -42.200     #09RAN/FUG
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic -4.22E+1 0E+0 0E+0 0E+0 0E+0
+Na6Th(CO3)5:12H2O = +6.000Na+      +1.000Th+4     +5.000CO3-2    +12.000H2O     
+      log_k       -42.20            #09RAN/FUG
+      -analytic 	-42.20000E+0   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
+NaAm(CO3)2:5H2O(s)
+NaAm(CO3)2:5H2O = +1.000Na+      +1.000Am+3     +2.000CO3-2    +5.000H2O      
+      log_k       -21.00            #03GUI/FAN
+      -analytic 	-21.00000E+0   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
 
 NaAmO2CO3(s)
-NaAmO2CO3     = 1.000Na+     + 1.000AmO2+     + 1.000CO3-2
-     log_k   -10.900     #94GIF, 94RUN/KIM, 96RUN/NEU
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic -1.09E+1 0E+0 0E+0 0E+0 0E+0
+NaAmO2CO3 = +1.000Na+      +1.000AmO2+    +1.000CO3-2    
+      log_k       -10.90            #94GIF, 94RUN/KIM, 96RUN/NEU
+      -analytic 	-10.90000E+0   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
 
 NaBO2(s)
-NaBO2     = 1.000Na+     + 1.000B(OH)4-     - 2.000H2O
-     log_k     3.620     
-     delta_h  -36.790    #kJ/mol        
-     # Enthalpy of formation:           -977.006        #kJ/mol        
-     -analytic -2.82532E+0 0E+0 1.92167E+3 0E+0 0E+0
+NaBO2 = +1.000Na+      +1.000B(OH)4-  -2.000H2O      
+      log_k       +3.62             
+      delta_h     -36.793   #kJ/mol 
+#     Enthalpy of formation: -977.003  kJ/mol  
+      -analytic 	-28.25857E-1   00.00000E+0    19.21832E+2    00.00000E+0    00.00000E+0    
+
+Na-Boltwoodite
+Na(UO2)(SiO3OH):H2O = +1.000Na+      +1.000UO2+2    -3.000H+       +1.000H4(SiO4) +1.000H2O      
+      log_k       +5.81             #20GRE/GAO
+      -analytic 	58.10000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
 
 NaCm(CO3)2:5H2O(s)
-NaCm(CO3)2:5H2O     = 1.000Na+     + 2.000CO3-2     + 1.000Cm+3     + 5.000H2O
-     log_k   -21.000     #estimated by correlation with Ln(III) and An(III)
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic -2.1E+1 0E+0 0E+0 0E+0 0E+0
+NaCm(CO3)2:5H2O = +1.000Na+      +2.000CO3-2    +1.000Cm+3     +5.000H2O      
+      log_k       -20.94            #Estimated by correlation with An(III).
+      -analytic 	-20.94000E+0   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
 
 NaEu(CO3)2:5H2O(s)
-NaEu(CO3)2:5H2O     = 1.000Na+     + 1.000Eu+3     + 2.000CO3-2     + 5.000H2O
-     log_k   -20.900     #05VER/VIT2
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic -2.09E+1 0E+0 0E+0 0E+0 0E+0
+NaEu(CO3)2:5H2O = +1.000Na+      +1.000Eu+3     +2.000CO3-2    +5.000H2O      
+      log_k       -20.60            #10PHI
+      -analytic 	-20.60000E+0   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
 
 NaF(s)
-NaF     = 1.000Na+     + 1.000F-
-     log_k    -0.480     #96FAL/REA
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic -4.8E-1 0E+0 0E+0 0E+0 0E+0
+NaF = +1.000Na+      +1.000F-       
+      log_k       -0.48             #96FAL/REA
+      -analytic 	-48.00000E-2   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
 
 NaH2PO4(cr)
-NaH2PO4     = 1.000Na+     + 1.000H2(PO4)-
-     log_k     2.300     
-     delta_h  -6.140     #kJ/mol        
-     # Enthalpy of formation:           -1536.8        #kJ/mol        #82WAG/EVA
-     -analytic 1.22432E+0 0E+0 3.20714E+2 0E+0 0E+0
-
-NaHo(CO3)2:5H2O(s)
-NaHo(CO3)2:5H2O     = 1.000Na+     + 1.000Ho+3     + 2.000CO3-2     + 5.000H2O
-     log_k   -20.500     #Estimated by ionic radii correlation
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic -2.05E+1 0E+0 0E+0 0E+0 0E+0
-
-NaNbO3(s)
-NaNbO3     = 1.000Na+     + 1.000Nb(OH)6-     - 3.000H2O
-     log_k    -3.660     
-     delta_h   7.504     #kJ/mol        
-     # Enthalpy of formation:           -1316.013        #kJ/mol        
-     -analytic -2.34536E+0 0E+0 -3.91961E+2 0E+0 0E+0
-
-NaSm(CO3)2:5H2O(s)
-NaSm(CO3)2:5H2O     = 1.000Na+     + 1.000Sm+3     + 2.000CO3-2     + 5.000H2O
-     log_k   -20.990     #Estimated by ionic radii
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic -2.099E+1 0E+0 0E+0 0E+0 0E+0
+NaH2PO4 = +1.000Na+      +1.000H2(PO4)- 
+      log_k       +2.30             
+      delta_h     -6.140    #kJ/mol 
+#     Enthalpy of formation: -1536.800 kJ/mol  82WAG/EVA
+      -analytic 	12.24318E-1    00.00000E+0    32.07145E+1    00.00000E+0    00.00000E+0    
 
 Nahcolite
-Na(HCO3)     = 1.000Na+     + 1.000H+     + 1.000CO3-2
-     log_k   -10.740     #84HAR/MOL
-     delta_h  33.430     #kJ/mol        
-     # Enthalpy of formation:           -949        #kJ/mol        #82VAN
-     -analytic -4.88332E+0 0E+0 -1.74617E+3 0E+0 0E+0
+Na(HCO3) = +1.000Na+      +1.000H+       +1.000CO3-2    
+      log_k       -10.74            #84HAR/MOL
+      delta_h     +33.430   #kJ/mol 
+#     Enthalpy of formation: -949.000  kJ/mol  82VAN
+      -analytic 	-48.83315E-1   00.00000E+0    -17.46171E+2   00.00000E+0    00.00000E+0    
+
+NaHo(CO3)2:5H2O(s)
+NaHo(CO3)2:5H2O = +1.000Na+      +1.000Ho+3     +2.000CO3-2    +5.000H2O      
+      log_k       -19.97            #Estimated by correlation with An(III).
+      -analytic 	-19.97000E+0   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
+NaNbO3(s)
+NaNbO3 = +1.000Na+      +1.000Nb(OH)6- -3.000H2O      
+      log_k       -3.66             
+      delta_h     +7.504    #kJ/mol 
+#     Enthalpy of formation: -1316.013 kJ/mol  
+      -analytic 	-23.45356E-1   00.00000E+0    -39.19612E+1   00.00000E+0    00.00000E+0    
+
+NaNpO2CO3:3.5H2O(cr)
+NaNpO2CO3:3.5H2O = +1.000Na+      +1.000NpO2+    +1.000CO3-2    +3.500H2O      
+      log_k       -11.00            #03GUI/FAN
+      delta_h     +30.997   #kJ/mol 
+#     Enthalpy of formation: -2925.152 kJ/mol  
+      -analytic 	-55.69559E-1   00.00000E+0    -16.19086E+2   00.00000E+0    00.00000E+0    
+
+NaSm(CO3)2:5H2O(s)
+NaSm(CO3)2:5H2O = +1.000Na+      +1.000Sm+3     +2.000CO3-2    +5.000H2O      
+      log_k       -20.99            #Estimated by correlation with An(III).
+      -analytic 	-20.99000E+0   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
+NaTcO4:4H2O(s)
+NaTcO4:4H2O = +1.000Na+      +1.000TcO4-    +4.000H2O      
+      log_k       +0.79             #99RAR/RAN
+      -analytic 	79.00000E-2    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
 
 Natrolite
-Na2(Al2Si3)O10:2H2O     = 2.000Na+     + 2.000Al+3     - 8.000H+     + 3.000H4(SiO4)
-     log_k    19.330     
-     delta_h -222.462    #kJ/mol        
-     # Enthalpy of formation:           -5718.6        #kJ/mol        #83JOH/FLO
-     -analytic -1.96436E+1 0E+0 1.162E+4 0E+0 0E+0
+Na2(Al2Si3)O10:2H2O = +2.000Na+      +2.000Al+3     -8.000H+       +3.000H4(SiO4) 
+      log_k       +19.31            
+      delta_h     -222.462  #kJ/mol 
+#     Enthalpy of formation: -5718.600 kJ/mol  83JOH/FLO
+      -analytic 	-19.66367E+0   00.00000E+0    11.62000E+3    00.00000E+0    00.00000E+0    
+      -Vm       169.200
 
 Natron
-Na2(CO3):10H2O     = 2.000Na+     + 1.000CO3-2     + 10.000H2O
-     log_k    -0.830     #84HAR/MOL
-     delta_h  64.870     #kJ/mol        
-     # Enthalpy of formation:           -4079        #kJ/mol        
-     -analytic 1.05347E+1 0E+0 -3.38839E+3 0E+0 0E+0
+Na2(CO3):10H2O = +2.000Na+      +1.000CO3-2    +10.000H2O     
+      log_k       -0.83             #84HAR/MOL
+      delta_h     +64.870   #kJ/mol 
+#     Enthalpy of formation: -4079.078 kJ/mol  
+      -analytic 	10.53474E+0    00.00000E+0    -33.88396E+2   00.00000E+0    00.00000E+0    
 
 Nb(cr)
-Nb     = 1.000H+     + 1.000Nb(OH)6-     - 3.500H2O     - 1.250O2
-     log_k   149.295     
-     delta_h -910.093    #kJ/mol        
-     # Enthalpy of formation:           0        #kJ/mol        #82WAG/EVA
-     -analytic -1.01461E+1 0E+0 4.75374E+4 0E+0 0E+0
+Nb = +6.000H+       +1.000Nb(OH)6- +5.000e-       -6.000H2O      
+      log_k       +41.82            
+      delta_h     -210.678  #kJ/mol 
+#     Enthalpy of formation: +0.000    kJ/mol  82WAG/EVA
+      -analytic 	49.10799E-1    00.00000E+0    11.00448E+3    00.00000E+0    00.00000E+0    
 
 Nb2O5(s)
-Nb2O5     = 2.000H+     + 2.000Nb(OH)6-     - 7.000H2O
-     log_k   -28.380     #97PEI/NGU
-     delta_h  52.400     #kJ/mol        #97PEI/NGU
-     # Enthalpy of formation:           -1902.92        #kJ/mol        
-     -analytic -1.91999E+1 0E+0 -2.73704E+3 0E+0 0E+0
+Nb2O5 = +2.000H+       +2.000Nb(OH)6- -7.000H2O      
+      log_k       -28.38            #97PEI/NGU
+      delta_h     +52.400   #kJ/mol 97PEI/NGU
+#     Enthalpy of formation: -1902.906 kJ/mol  
+      -analytic 	-19.19991E+0   00.00000E+0    -27.37043E+2   00.00000E+0    00.00000E+0    
 
 Nesquehonite
-Mg(CO3):3H2O     = 1.000Mg+2     + 1.000CO3-2     + 3.000H2O
-     log_k    -5.100     
-     delta_h  -22.420    #kJ/mol        
-     # Enthalpy of formation:           -1977.3        #kJ/mol        #73ROB/HEM
-     -analytic -9.02781E+0 0E+0 1.17108E+3 0E+0 0E+0
+Mg(CO3):3H2O = +1.000Mg+2     +1.000CO3-2    +3.000H2O      
+      log_k       -5.10             
+      delta_h     -22.420   #kJ/mol 
+#     Enthalpy of formation: -1977.300 kJ/mol  73ROB/HEM
+      -analytic 	-90.27815E-1   00.00000E+0    11.71078E+2    00.00000E+0    00.00000E+0    
 
 Ni(BO2)2(s)
-Ni(BO2)2     = 1.000Ni+2     + 2.000B(OH)4-     - 4.000H2O
-     log_k    -8.700     #92PEA/BER
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic -8.7E+0 0E+0 0E+0 0E+0 0E+0
+Ni(BO2)2 = +1.000Ni+2     +2.000B(OH)4-  -4.000H2O      
+      log_k       -8.70             #92PEA/BER
+      -analytic 	-87.00000E-1   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
 
-#Ni(CO3)(cr)
-#Ni(CO3)     = 1.000Ni+2     + 1.000CO3-2
-     # log_k             
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:           -713.32        #kJ/mol        #05GAM/BUG
-     # -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 
+Ni(CO3)(cr)
+Ni(CO3) = +1.000Ni+2     +1.000CO3-2    
+      log_k       -10.99            
+      delta_h     -16.922   #kJ/mol 
+#     Enthalpy of formation: -713.320  kJ/mol  
+      -analytic 	-13.95461E+0   00.00000E+0    88.38976E+1    00.00000E+0    00.00000E+0    
 
 Ni(CO3):5.5H2O(cr)
-Ni(CO3):5.5H2O     = 1.000Ni+2     + 1.000CO3-2     + 5.500H2O
-     log_k    -7.520     
-     delta_h  10.685     #kJ/mol        
-     # Enthalpy of formation:           -2312.992        #kJ/mol        #05GAM/BUG
-     -analytic -5.64807E+0 0E+0 -5.58116E+2 0E+0 0E+0
+Ni(CO3):5.5H2O = +1.000Ni+2     +1.000CO3-2    +5.500H2O      
+      log_k       -7.52             
+      delta_h     +10.687   #kJ/mol 
+#     Enthalpy of formation: -2312.992 kJ/mol  
+      -analytic 	-56.47718E-1   00.00000E+0    -55.82209E+1   00.00000E+0    00.00000E+0    
+
+Ni(cr)
+Ni = +1.000Ni+2     +2.000e-       
+      log_k       +8.02             
+      delta_h     -55.012   #kJ/mol 
+#     Enthalpy of formation: +0.000    kJ/mol  05GAM/BUG
+      -analytic 	-16.17689E-1   00.00000E+0    28.73477E+2    00.00000E+0    00.00000E+0    
 
 Ni(IO3)2(beta)
-Ni(IO3)2     = 1.000Ni+2     + 2.000IO3-
-     log_k    -4.430     
-     delta_h  -7.300     #kJ/mol        #05GAM/BUG
-     # Enthalpy of formation:           -487.112        #kJ/mol        
-     -analytic -5.7089E+0 0E+0 3.81305E+2 0E+0 0E+0
+Ni(IO3)2 = +1.000Ni+2     +2.000IO3-     
+      log_k       -4.43             
+      delta_h     -7.300    #kJ/mol 05GAM/BUG
+#     Enthalpy of formation: -487.112  kJ/mol  
+      -analytic 	-57.08905E-1   00.00000E+0    38.13056E+1    00.00000E+0    00.00000E+0    
 
 Ni(IO3)2:2H2O(cr)
-Ni(IO3)2:2H2O     = 1.000Ni+2     + 2.000IO3-     + 2.000H2O
-     log_k    -5.140     
-     delta_h  21.600     #kJ/mol        #05GAM/BUG
-     # Enthalpy of formation:           -1087.672        #kJ/mol        
-     -analytic -1.35585E+0 0E+0 -1.12824E+3 0E+0 0E+0
+Ni(IO3)2:2H2O = +1.000Ni+2     +2.000IO3-     +2.000H2O      
+      log_k       -5.14             
+      delta_h     +21.600   #kJ/mol 05GAM/BUG
+#     Enthalpy of formation: -1087.672 kJ/mol  
+      -analytic 	-13.55842E-1   00.00000E+0    -11.28247E+2   00.00000E+0    00.00000E+0    
 
 Ni(OH)2(s)
-Ni(OH)2     = 1.000Ni+2     - 2.000H+     + 2.000H2O
-     log_k    11.030     
-     delta_h  -84.390    #kJ/mol        
-     # Enthalpy of formation:           -542.3        #kJ/mol        #05GAM/BUG
-     -analytic -3.75447E+0 0E+0 4.40799E+3 0E+0 0E+0
-
-Ni(SO4)(cr)
-Ni(SO4)     = 1.000Ni+2     + 1.000SO4-2
-     log_k     4.750     #05GAM/BUG
-     delta_h  -91.072    #kJ/mol        
-     # Enthalpy of formation:           -873.28        #kJ/mol        #05GAM/BUG
-     -analytic -1.12051E+1 0E+0 4.75701E+3 0E+0 0E+0
-
-Ni(SO4):6H2O(s)
-Ni(SO4):6H2O     = 1.000Ni+2     + 1.000SO4-2     + 6.000H2O
-     log_k    -2.250     #05GAM/BUG
-     delta_h   4.485     #kJ/mol        #05GAM/BUG
-     # Enthalpy of formation:           -2683.817        #kJ/mol        
-     -analytic -1.46426E+0 0E+0 -2.34268E+2 0E+0 0E+0
-
-Ni(SO4):7H2O(s)
-Ni(SO4):7H2O     = 1.000Ni+2     + 1.000SO4-2     + 7.000H2O
-     log_k    -2.270     #05GAM/BUG
-     delta_h  12.167     #kJ/mol        #05GAM/BUG
-     # Enthalpy of formation:           -2977.329        #kJ/mol        
-     -analytic -1.38436E-1 0E+0 -6.35526E+2 0E+0 0E+0
+Ni(OH)2 = +1.000Ni+2     -2.000H+       +2.000H2O      
+      log_k       +11.03            
+      delta_h     -84.389   #kJ/mol 
+#     Enthalpy of formation: -542.282  kJ/mol  
+      -analytic 	-37.54318E-1   00.00000E+0    44.07944E+2    00.00000E+0    00.00000E+0    
 
 Ni(SeO3):2H2O(cr)
-Ni(SeO3):2H2O     = 1.000Ni+2     + 1.000SeO3-2     + 2.000H2O
-     log_k    -5.800     #05OLI/NOL
-     delta_h  -24.502    #kJ/mol        
-     # Enthalpy of formation:           -1109.33        #kJ/mol        #05OLI/NOL
-     -analytic -1.00926E+1 0E+0 1.27983E+3 0E+0 0E+0
+Ni(SeO3):2H2O = +1.000Ni+2     +1.000SeO3-2   +2.000H2O      
+      log_k       -5.80             #05OLI/NOL
+      delta_h     -24.502   #kJ/mol 
+#     Enthalpy of formation: -1109.330 kJ/mol  05OLI/NOL
+      -analytic 	-10.09257E+0   00.00000E+0    12.79829E+2    00.00000E+0    00.00000E+0    
 
 Ni(SeO4):6H2O(s)
-Ni(SeO4):6H2O     = 1.000Ni+2     + 1.000SeO4-2     + 6.000H2O
-     log_k    -1.381     #05OLI/NOL
-     delta_h  -3.787     #kJ/mol        
-     # Enthalpy of formation:           -2369.705        #kJ/mol        
-     -analytic -2.04445E+0 0E+0 1.97808E+2 0E+0 0E+0
+Ni(SeO4):6H2O = +1.000Ni+2     +1.000SeO4-2   +6.000H2O      
+      log_k       -1.38             #05OLI/NOL
+      delta_h     -3.791    #kJ/mol 
+#     Enthalpy of formation: -2369.699 kJ/mol  
+      -analytic 	-20.44155E-1   00.00000E+0    19.80177E+1    00.00000E+0    00.00000E+0    
 
-#Ni(SiO3)(s)
-#Ni(SiO3)     = 1.000Ni+2     - 2.000H+     + 1.000H4(SiO4)     - 1.000H2O
-     # log_k             
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     # -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 
+Ni(SiO3)(s)
+Ni(SiO3) = +1.000Ni+2     -2.000H+       +1.000H4(SiO4) -1.000H2O      
+      log_k       -1.78             
+      -analytic 	-17.80000E-1   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
 
-Ni(s)
-Ni     = 1.000Ni+2     + 1.000H2O     - 2.000H+     - 0.500O2
-     log_k    51.010     
-     delta_h -334.775    #kJ/mol        
-     # Enthalpy of formation:           0        #kJ/mol        #05GAM/BUG
-     -analytic -7.63998E+0 0E+0 1.74865E+4 0E+0 0E+0
+Ni(SO4)(cr)
+Ni(SO4) = +1.000Ni+2     +1.000SO4-2    
+      log_k       +4.75             
+      delta_h     -91.072   #kJ/mol 
+#     Enthalpy of formation: -873.280  kJ/mol  05GAM/BUG
+      -analytic 	-11.20513E+0   00.00000E+0    47.57022E+2    00.00000E+0    00.00000E+0    
+
+Ni(SO4):6H2O(s)
+Ni(SO4):6H2O = +1.000Ni+2     +1.000SO4-2    +6.000H2O      
+      log_k       -2.25             
+      delta_h     +4.485    #kJ/mol 
+#     Enthalpy of formation: -2683.817 kJ/mol  05GAM/BUG
+      -analytic 	-14.64262E-1   00.00000E+0    -23.42679E+1   00.00000E+0    00.00000E+0    
+
+Ni(SO4):7H2O(s)
+Ni(SO4):7H2O = +1.000Ni+2     +1.000SO4-2    +7.000H2O      
+      log_k       -2.27             
+      delta_h     +12.167   #kJ/mol 05GAM/BUG
+#     Enthalpy of formation: -2977.329 kJ/mol  
+      -analytic 	-13.84331E-2   00.00000E+0    -63.55267E+1   00.00000E+0    00.00000E+0    
 
 Ni0.88Se(cr)
-Ni0.88Se     = 0.880Ni+2     - 0.760H+     + 1.000HSe-     - 0.120H2O     + 0.060O2
-     log_k   -17.919     
-     delta_h  69.261     #kJ/mol        
-     # Enthalpy of formation:           -69.8        #kJ/mol        #05OLI/NOL
-     -analytic -5.78489E+0 0E+0 -3.61773E+3 0E+0 0E+0
+Ni0.88Se = +0.880Ni+2     -1.000H+       -0.240e-       +1.000HSe-     
+      log_k       -12.76            
+      delta_h     +35.689   #kJ/mol 
+#     Enthalpy of formation: -69.800   kJ/mol  05OLI/NOL
+      -analytic 	-65.07556E-1   00.00000E+0    -18.64166E+2   00.00000E+0    00.00000E+0    
 
 Ni11As8(cr)
-Ni11As8     = 11.000Ni+2     + 2.000H+     + 8.000AsO4-3     - 1.000H2O     - 15.500O2
-     log_k   874.760     
-     delta_h -6493.345   #kJ/mol        
-     # Enthalpy of formation:           -743        #kJ/mol        #05GAM/BUG
-     -analytic -2.62824E+2 0E+0 3.39171E+5 0E+0 0E+0
+Ni11As8 = +11.000Ni+2    +64.000H+      +62.000e-      +8.000AsO4-3   -32.000H2O     
+      log_k       -457.93           
+      delta_h     +2179.308 #kJ/mol 
+#     Enthalpy of formation: -743.000  kJ/mol  05GAM/BUG
+      -analytic 	-76.13163E+0   00.00000E+0    -11.38332E+4   00.00000E+0    00.00000E+0    
 
 Ni2(Pyrophos)(cr)
-Ni2(Pyrophos)     = 2.000Ni+2     + 1.000Pyrophos-4
-     log_k    -9.820     
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic -9.82E+0 0E+0 0E+0 0E+0 0E+0
+Ni2(Pyrophos) = +2.000Ni+2     +1.000Pyrophos-4 
+      log_k       -9.82             
+      -analytic 	-98.20000E-1   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
 
 Ni3(AsO3)2(s)
-Ni3(AsO3)2     = 3.000Ni+2     + 2.000AsO4-3     - 1.000O2
-     log_k    34.500     
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 3.45E+1 0E+0 0E+0 0E+0 0E+0
+Ni3(AsO3)2 = +3.000Ni+2     +4.000H+       +4.000e-       +2.000AsO4-3   -2.000H2O      
+      log_k       -51.48            
+      -analytic 	-51.48000E+0   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
 
 Ni3(AsO4)2:8H2O(s)
-Ni3(AsO4)2:8H2O     = 3.000Ni+2     + 2.000AsO4-3     + 8.000H2O
-     log_k   -28.100     #05GAM/BUG
-     delta_h  -48.956    #kJ/mol        
-     # Enthalpy of formation:           -4179        #kJ/mol        #05GAM/BUG
-     -analytic -3.66767E+1 0E+0 2.55715E+3 0E+0 0E+0
+Ni3(AsO4)2:8H2O = +3.000Ni+2     +2.000AsO4-3   +8.000H2O      
+      log_k       -28.10            #05GAM/BUG
+      delta_h     -48.956   #kJ/mol 
+#     Enthalpy of formation: -4179.000 kJ/mol  05GAM/BUG
+      -analytic 	-36.67672E+0   00.00000E+0    25.57150E+2    00.00000E+0    00.00000E+0    
 
 Ni3(PO4)2(cr)
-Ni3(PO4)2     = 3.000Ni+2     - 4.000H+     + 2.000H2(PO4)-
-     log_k    10.253     
-     delta_h -188.236    #kJ/mol        
-     # Enthalpy of formation:           -2582        #kJ/mol        #89BAE/McK
-     -analytic -2.27245E+1 0E+0 9.83224E+3 0E+0 0E+0
+Ni3(PO4)2 = +3.000Ni+2     -4.000H+       +2.000H2(PO4)- 
+      log_k       +10.25            
+      delta_h     -188.236  #kJ/mol 
+#     Enthalpy of formation: -2582.000 kJ/mol  89BAE/McK
+      -analytic 	-22.72753E+0   00.00000E+0    98.32251E+2    00.00000E+0    00.00000E+0    
 
-#Ni3O4(s)
-#Ni3O4     = 3.000Ni+2     - 6.000H+     + 3.000H2O     + 0.500O2
-     # log_k             
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:           -819.308        #kJ/mol        
-     # -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 
+Ni3O4(s)
+Ni3O4 = +3.000Ni+2     -8.000H+       -2.000e-       +4.000H2O      
+      log_k       +65.50            
+      delta_h     -489.045  #kJ/mol 
+#     Enthalpy of formation: -819.308  kJ/mol  
+      -analytic 	-20.17701E+0   00.00000E+0    25.54460E+3    00.00000E+0    00.00000E+0    
 
 Ni5As2(cr)
-Ni5As2     = 5.000Ni+2     - 4.000H+     + 2.000AsO4-3     + 2.000H2O     - 5.000O2
-     log_k   323.170     
-     delta_h -2317.670   #kJ/mol        
-     # Enthalpy of formation:           -244.66        #kJ/mol        #05GAM/BUG
-     -analytic -8.28678E+1 0E+0 1.2106E+5 0E+0 0E+0
+Ni5As2 = +5.000Ni+2     +16.000H+      +20.000e-      +2.000AsO4-3   -8.000H2O      
+      log_k       -106.73           
+      delta_h     +479.960  #kJ/mol 
+#     Enthalpy of formation: -244.660  kJ/mol  05GAM/BUG
+      -analytic 	-22.64462E+0   00.00000E+0    -25.07006E+3   00.00000E+0    00.00000E+0    
 
 NiAs(cr)
-NiAs     = 1.000Ni+2     + 1.000H+     + 1.000AsO4-3     - 0.500H2O     - 1.750O2
-     log_k    94.225     
-     delta_h -708.183    #kJ/mol        
-     # Enthalpy of formation:           -70.82        #kJ/mol        #05GAM/BUG
-     -analytic -2.98431E+1 0E+0 3.69909E+4 0E+0 0E+0
+NiAs = +1.000Ni+2     +8.000H+       +7.000e-       +1.000AsO4-3   -4.000H2O      
+      log_k       -56.24            
+      delta_h     +270.988  #kJ/mol 
+#     Enthalpy of formation: -70.820   kJ/mol  05GAM/BUG
+      -analytic 	-87.64940E-1   00.00000E+0    -14.15469E+3   00.00000E+0    00.00000E+0    
 
 NiBr2(s)
-NiBr2     = 1.000Ni+2     + 2.000Br-
-     log_k    10.170     
-     delta_h  -84.332    #kJ/mol        
-     # Enthalpy of formation:           -213.5        #kJ/mol        #05GAM/BUG
-     -analytic -4.60431E+0 0E+0 4.40496E+3 0E+0 0E+0
+NiBr2 = +1.000Ni+2     +2.000Br-      
+      log_k       +10.17            
+      delta_h     -84.332   #kJ/mol 
+#     Enthalpy of formation: -213.500  kJ/mol  05GAM/BUG
+      -analytic 	-46.04332E-1   00.00000E+0    44.04967E+2    00.00000E+0    00.00000E+0    
 
 NiCl2(s)
-NiCl2     = 1.000Ni+2     + 2.000Cl-
-     log_k     8.670     
-     delta_h  -84.272    #kJ/mol        
-     # Enthalpy of formation:           -304.9        #kJ/mol        #05GAM/BUG
-     -analytic -6.0938E+0 0E+0 4.40183E+3 0E+0 0E+0
+NiCl2 = +1.000Ni+2     +2.000Cl-      
+      log_k       +8.67             
+      delta_h     -84.272   #kJ/mol 
+#     Enthalpy of formation: -304.900  kJ/mol  05GAM/BUG
+      -analytic 	-60.93821E-1   00.00000E+0    44.01833E+2    00.00000E+0    00.00000E+0    
 
 NiCl2:2H2O(s)
-NiCl2:2H2O     = 1.000Ni+2     + 2.000Cl-     + 2.000H2O
-     log_k     4.920     
-     delta_h  -47.461    #kJ/mol        
-     # Enthalpy of formation:           -913.371        #kJ/mol        
-     -analytic -3.3948E+0 0E+0 2.47906E+3 0E+0 0E+0
+NiCl2:2H2O = +1.000Ni+2     +2.000Cl-      +2.000H2O      
+      log_k       +4.92             
+      delta_h     -47.458   #kJ/mol 
+#     Enthalpy of formation: -913.372  kJ/mol  
+      -analytic 	-33.94285E-1   00.00000E+0    24.78904E+2    00.00000E+0    00.00000E+0    
 
 NiCl2:4H2O(s)
-NiCl2:4H2O     = 1.000Ni+2     + 2.000Cl-     + 4.000H2O
-     log_k     3.820     
-     delta_h  -18.444    #kJ/mol        #05GAM/BUG
-     # Enthalpy of formation:           -1514.048        #kJ/mol        
-     -analytic 5.88755E-1 0E+0 9.63396E+2 0E+0 0E+0
+NiCl2:4H2O = +1.000Ni+2     +2.000Cl-      +4.000H2O      
+      log_k       +3.82             
+      delta_h     -18.444   #kJ/mol 05GAM/BUG
+#     Enthalpy of formation: -1514.048 kJ/mol  
+      -analytic 	58.87499E-2    00.00000E+0    96.33972E+1    00.00000E+0    00.00000E+0    
 
 NiCl2:6H2O(s)
-NiCl2:6H2O     = 1.000Ni+2     + 2.000Cl-     + 6.000H2O
-     log_k     3.040     
-     delta_h   0.548     #kJ/mol        
-     # Enthalpy of formation:           -2104.7        #kJ/mol        #05GAM/BUG
-     -analytic 3.13601E+0 0E+0 -2.8624E+1 0E+0 0E+0
+NiCl2:6H2O = +1.000Ni+2     +2.000Cl-      +6.000H2O      
+      log_k       +3.04             
+      delta_h     +0.548    #kJ/mol 
+#     Enthalpy of formation: -2104.700 kJ/mol  05GAM/BUG
+      -analytic 	31.36005E-1    00.00000E+0    -28.62403E+0   00.00000E+0    00.00000E+0    
 
 NiF2(s)
-NiF2     = 1.000Ni+2     + 2.000F-
-     log_k    -0.180     
-     delta_h  -68.412    #kJ/mol        
-     # Enthalpy of formation:           -657.3        #kJ/mol        #05GAM/BUG
-     -analytic -1.21653E+1 0E+0 3.5734E+3 0E+0 0E+0
+NiF2 = +1.000Ni+2     +2.000F-       
+      log_k       -0.18             
+      delta_h     -68.412   #kJ/mol 
+#     Enthalpy of formation: -657.300  kJ/mol  05GAM/BUG
+      -analytic 	-12.16527E+0   00.00000E+0    35.73408E+2    00.00000E+0    00.00000E+0    
 
 NiI2(s)
-NiI2     = 1.000Ni+2     + 2.000I-
-     log_k     9.610     
-     delta_h  -72.152    #kJ/mol        
-     # Enthalpy of formation:           -96.42        #kJ/mol        #05GAM/BUG
-     -analytic -3.03047E+0 0E+0 3.76876E+3 0E+0 0E+0
+NiI2 = +1.000Ni+2     +2.000I-       
+      log_k       +9.61             
+      delta_h     -72.152   #kJ/mol 
+#     Enthalpy of formation: -96.420   kJ/mol  05GAM/BUG
+      -analytic 	-30.30488E-1   00.00000E+0    37.68761E+2    00.00000E+0    00.00000E+0    
 
 NiSe2(cr)
-NiSe2     = 1.000Ni+2     + 2.000HSe-     - 1.000H2O     + 0.500O2
-     log_k   -69.890     
-     delta_h  368.851    #kJ/mol        
-     # Enthalpy of formation:           -115.5        #kJ/mol        #05OLI/NOL
-     -analytic -5.27017E+0 0E+0 -1.92664E+4 0E+0 0E+0
-
-Nontronite-Ca
-Ca0.17Fe1.67Al0.67Si3.66O10(OH)2     = 0.170Ca+2     + 1.670Fe+3     + 0.670Al+3     - 7.360H+     + 3.660H4(SiO4)     - 2.640H2O
-     log_k    -2.830     
-     delta_h -145.927    #kJ/mol        
-     # Enthalpy of formation:           -4982.32        #kJ/mol        #15BLA/VIE
-     -analytic -2.83953E+1 0E+0 7.62229E+3 0E+0 0E+0
-
-Nontronite-K
-K0.34Fe1.67Al0.67Si3.66O10(OH)2     = 0.340K+     + 1.670Fe+3     + 0.670Al+3     - 7.360H+     + 3.660H4(SiO4)     - 2.640H2O
-     log_k    -4.000     
-     delta_h -127.394    #kJ/mol        
-     # Enthalpy of formation:           -4994.27        #kJ/mol        #15BLA/VIE
-     -analytic -2.63184E+1 0E+0 6.65424E+3 0E+0 0E+0
-
-Nontronite-Mg
-Mg0.17Fe1.67Al0.67Si3.66O10(OH)2     = 0.170Mg+2     + 1.670Fe+3     + 0.670Al+3     - 7.360H+     + 3.660H4(SiO4)     - 2.640H2O
-     log_k    -3.370     
-     delta_h -147.107    #kJ/mol        
-     # Enthalpy of formation:           -4968.22        #kJ/mol        #15BLA/VIE
-     -analytic -2.9142E+1 0E+0 7.68392E+3 0E+0 0E+0
-
-Nontronite-Na
-Na0.34Fe1.67Al0.67Si3.66O10(OH)2     = 0.340Na+     + 1.670Fe+3     + 0.670Al+3     - 7.360H+     + 3.660H4(SiO4)     - 2.640H2O
-     log_k    -3.500     
-     delta_h -136.012    #kJ/mol        
-     # Enthalpy of formation:           -4981.64        #kJ/mol        #15BLA/VIE
-     -analytic -2.73282E+1 0E+0 7.10439E+3 0E+0 0E+0
+NiSe2 = +1.000Ni+2     -2.000H+       -2.000e-       +2.000HSe-     
+      log_k       -26.90            
+      delta_h     +89.088   #kJ/mol 
+#     Enthalpy of formation: -115.500  kJ/mol  05OLI/NOL
+      -analytic 	-11.29245E+0   00.00000E+0    -46.53390E+2   00.00000E+0    00.00000E+0    
 
 Nontronite_Nau-2
-Ca0.247K0.02(Si3.458Al0.542)(Fe1.688Al0.276Mg0.068)O10(OH)2     = 0.247Ca+2     + 0.068Mg+2     + 0.020K+     + 1.688Fe+3     + 0.818Al+3     + 3.458H4(SiO4)     - 1.832H2O     - 8.168H+
-     log_k     1.350     
-     delta_h -187.521    #kJ/mol        
-     # Enthalpy of formation:           -5035.69        #kJ/mol        #13GAI/BLA
-     -analytic -3.15022E+1 0E+0 9.79489E+3 0E+0 0E+0
+Ca0.247K0.02(Si3.458Al0.542)(Fe1.688Al0.276Mg0.068)O10(OH)2 = +0.247Ca+2     +0.068Mg+2     +0.020K+       +1.688Fe+3     +0.818Al+3     -8.168H+       +3.458H4(SiO4) -1.832H2O      
+      log_k       +1.30             
+      delta_h     -189.304  #kJ/mol 
+#     Enthalpy of formation: -5035.690 kJ/mol  13GAI/BLA
+      -analytic 	-31.86464E+0   00.00000E+0    98.88037E+2    00.00000E+0    00.00000E+0    
+      -Vm       136.380
 
-Np(CO3)(OH)(s)
-Np(CO3)(OH)     = 1.000Np+3     - 1.000H+     + 1.000CO3-2     + 1.000H2O
-     log_k    -6.060     #Estimated by correlation with An(III) in function of ionic radii
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic -6.06E+0 0E+0 0E+0 0E+0 0E+0
+Nontronite-Ca
+Ca0.17Fe1.67Al0.67Si3.66O10(OH)2 = +0.170Ca+2     +1.670Fe+3     +0.670Al+3     -7.360H+       +3.660H4(SiO4) -2.640H2O      
+      log_k       -2.86             
+      delta_h     -147.690  #kJ/mol 
+#     Enthalpy of formation: -4982.320 kJ/mol  15BLA/VIE
+      -analytic 	-28.73418E+0   00.00000E+0    77.14386E+2    00.00000E+0    00.00000E+0    
+      -Vm       133.740
 
-Np(HPO4)2(s)
-Np(HPO4)2     = 1.000Np+4     - 2.000H+     + 2.000H2(PO4)-
-     log_k   -16.060     #Estimated by correlation with An(III) in function of ionic radii
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic -1.606E+1 0E+0 0E+0 0E+0 0E+0
+Nontronite-K
+K0.34Fe1.67Al0.67Si3.66O10(OH)2 = +0.340K+       +1.670Fe+3     +0.670Al+3     -7.360H+       +3.660H4(SiO4) -2.640H2O      
+      log_k       -4.03             
+      delta_h     -129.158  #kJ/mol 
+#     Enthalpy of formation: -4994.270 kJ/mol  15BLA/VIE
+      -analytic 	-26.65751E+0   00.00000E+0    67.46392E+2    00.00000E+0    00.00000E+0    
+      -Vm       132.850
 
-Np(OH)3(s)
-Np(OH)3     = 1.000Np+3     - 3.000H+     + 3.000H2O
-     log_k    18.000     #80ALL/KIP
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 1.8E+1 0E+0 0E+0 0E+0 0E+0
+Nontronite-Mg
+Mg0.17Fe1.67Al0.67Si3.66O10(OH)2 = +0.170Mg+2     +1.670Fe+3     +0.670Al+3     -7.360H+       +3.660H4(SiO4) -2.640H2O      
+      log_k       -3.41             
+      delta_h     -148.870  #kJ/mol 
+#     Enthalpy of formation: -4968.220 kJ/mol  15BLA/VIE
+      -analytic 	-29.49090E+0   00.00000E+0    77.76022E+2    00.00000E+0    00.00000E+0    
+      -Vm       129.740
+
+Nontronite-Na
+Na0.34Fe1.67Al0.67Si3.66O10(OH)2 = +0.340Na+      +1.670Fe+3     +0.670Al+3     -7.360H+       +3.660H4(SiO4) -2.640H2O      
+      log_k       -3.53             
+      delta_h     -137.776  #kJ/mol 
+#     Enthalpy of formation: -4981.640 kJ/mol  15BLA/VIE
+      -analytic 	-27.66732E+0   00.00000E+0    71.96542E+2    00.00000E+0    00.00000E+0    
+      -Vm       132.120
 
 Np(cr)
-Np     = 1.000Np+3     + 1.500H2O     - 3.000H+     - 0.750O2
-     log_k   154.335     
-     delta_h -946.829    #kJ/mol        
-     # Enthalpy of formation:           0        #kJ/mol        #01LEM/FUG
-     -analytic -1.1542E+1 0E+0 4.94562E+4 0E+0 0E+0
+Np = +1.000Np+3     +3.000e-       
+      log_k       +89.85            
+      delta_h     -527.184  #kJ/mol 
+#     Enthalpy of formation: +0.000    kJ/mol  01LEM/FUG
+      -analytic 	-25.08672E-1   00.00000E+0    27.53674E+3    00.00000E+0    00.00000E+0    
+
+Np(HPO4)2(s)
+Np(HPO4)2 = +1.000Np+4     -2.000H+       +2.000H2(PO4)- 
+      log_k       -16.06            #Estimated by correlation with An(III) in function of ionic radii
+      -analytic 	-16.06000E+0   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
+Np(OH)3(s)
+Np(OH)3 = +1.000Np+3     -3.000H+       +3.000H2O      
+      log_k       +18.00            #80ALL/KIP
+      -analytic 	18.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
 
 Np2O5(cr)
-Np2O5     = 2.000NpO2+     - 2.000H+     + 1.000H2O
-     log_k     3.700     
-     delta_h  -79.492    #kJ/mol        
-     # Enthalpy of formation:           -2162.7        #kJ/mol        #01LEM/FUG
-     -analytic -1.02264E+1 0E+0 4.15215E+3 0E+0 0E+0
+Np2O5 = +2.000NpO2+    -2.000H+       +1.000H2O      
+      log_k       +3.07             
+      delta_h     -79.492   #kJ/mol 
+#     Enthalpy of formation: -2162.700 kJ/mol  01LEM/FUG
+      -analytic 	-10.85640E+0   00.00000E+0    41.52156E+2    00.00000E+0    00.00000E+0    
 
-NpO2(CO3)(s)
-NpO2(CO3)     = 1.000NpO2+2     + 1.000CO3-2
-     log_k   -14.600     #01LEM/FUG
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic -1.46E+1 0E+0 0E+0 0E+0 0E+0
+NpCO3OH(s)
+Np(CO3)(OH) = +1.000Np+3     -1.000H+       +1.000CO3-2    +1.000H2O      
+      log_k       -6.35             #Estimated using the data for AmCO3OH(s) and the trend versus r identified for AnCO3OH·0.5H2O(s)(orthorhombic).
+      -analytic 	-63.50000E-1   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
 
-NpO2(CO3)2Na3(s)
-NpO2(CO3)2Na3     = 3.000Na+     + 1.000NpO2+     + 2.000CO3-2
-     log_k   -14.220     #03GUI/FAN
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic -1.422E+1 0E+0 0E+0 0E+0 0E+0
+NpO2(cr)
+NpO2 = +1.000Np+4     -4.000H+       +2.000H2O      
+      log_k       -9.75             
+      delta_h     -53.682   #kJ/mol 
+#     Enthalpy of formation: -1074.000 kJ/mol  01LEM/FUG
+      -analytic 	-19.15468E+0   00.00000E+0    28.04006E+2    00.00000E+0    00.00000E+0    
 
-NpO2(CO3)Na:3.5H2O(s)
-NpO2(CO3)Na:3.5H2O     = 1.000Na+     + 1.000NpO2+     + 1.000CO3-2     + 3.500H2O
-     log_k   -11.000     #03GUI/FAN
-     delta_h  30.995     #kJ/mol        
-     # Enthalpy of formation:           -2925.151        #kJ/mol        
-     -analytic -5.56992E+0 0E+0 -1.61898E+3 0E+0 0E+0
-
-NpO2(NH4)4(CO3)3(s)
-NpO2(NH4)4(CO3)3     = 1.000NpO2+2     + 4.000H+     + 3.000CO3-2     + 4.000NH3
-     log_k   -26.810     #01LEM/FUG
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic -2.681E+1 0E+0 0E+0 0E+0 0E+0
-
-NpO2(s)
-NpO2     = 1.000Np+4     - 4.000H+     + 2.000H2O
-     log_k    -9.750     
-     delta_h  -53.682    #kJ/mol        
-     # Enthalpy of formation:           -1074        #kJ/mol        #01LEM/FUG
-     -analytic -1.91547E+1 0E+0 2.804E+3 0E+0 0E+0
+NpO2(OH)2:H2O(cr)
+NpO2(OH)2:H2O = +1.000NpO2+2   -2.000H+       +3.000H2O      
+      log_k       +5.47             #20GRE/GAO
+      -analytic 	54.70000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
 
 NpO2:2H2O(am)
-NpO2:2H2O     = 1.000Np+4     - 4.000H+     + 4.000H2O
-     log_k    -0.700     #03GUI/FAN
-     delta_h  -81.156    #kJ/mol        
-     # Enthalpy of formation:           -1618.186        #kJ/mol        
-     -analytic -1.49179E+1 0E+0 4.23907E+3 0E+0 0E+0
+NpO2:2H2O = +1.000Np+4     -4.000H+       +4.000H2O      
+      log_k       -0.70             #03GUI/FAN
+      delta_h     -81.154   #kJ/mol 
+#     Enthalpy of formation: -1618.186 kJ/mol  
+      -analytic 	-14.91757E+0   00.00000E+0    42.38969E+2    00.00000E+0    00.00000E+0    
 
-NpO2OH(am,aged)
-NpO2OH     = 1.000NpO2+     - 1.000H+     + 1.000H2O
-     log_k     4.700     #01LEM/FUG
-     delta_h  -41.111    #kJ/mol        
-     # Enthalpy of formation:           -1222.9        #kJ/mol        #01LEM/FUG
-     -analytic -2.50233E+0 0E+0 2.14737E+3 0E+0 0E+0
+NpO2CO3(cr)
+NpO2CO3 = +1.000NpO2+2   +1.000CO3-2    
+      log_k       -14.83            #20GRE/GAO
+      -analytic 	-14.83000E+0   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
 
-NpO2OH(am,fresh)
-NpO2OH     = 1.000NpO2+     - 1.000H+     + 1.000H2O
-     log_k     5.300     #01LEM/FUG
-     delta_h  -41.111    #kJ/mol        
-     # Enthalpy of formation:           -1222.9        #kJ/mol        #01LEM/FUG
-     -analytic -1.90233E+0 0E+0 2.14737E+3 0E+0 0E+0
-
-NpO3:H2O(cr)
-NpO3:H2O     = 1.000NpO2+2     - 2.000H+     + 2.000H2O
-     log_k     5.470     #01LEM/FUG
-     delta_h  -52.240    #kJ/mol        
-     # Enthalpy of formation:           -1380.153        #kJ/mol        
-     -analytic -3.68204E+0 0E+0 2.72868E+3 0E+0 0E+0
+NpO2OH(am)
+NpO2OH = +1.000NpO2+    -1.000H+       +1.000H2O      
+      log_k       +5.30             #01LEM/FUG
+      delta_h     -41.111   #kJ/mol 
+#     Enthalpy of formation: -1222.900 kJ/mol  01LEM/FUG
+      -analytic 	-19.02338E-1   00.00000E+0    21.47377E+2    00.00000E+0    00.00000E+0    
 
 Okenite
-CaSi2O5:2H2O     = 1.000Ca+2     - 2.000H+     + 2.000H4(SiO4)     - 1.000H2O
-     log_k     9.180     
-     delta_h  -44.388    #kJ/mol        
-     # Enthalpy of formation:           -3135.17        #kJ/mol        #10BLA/BOU1
-     -analytic 1.40357E+0 0E+0 2.31854E+3 0E+0 0E+0
+CaSi2O5:2H2O = +1.000Ca+2     -2.000H+       +2.000H4(SiO4) -1.000H2O      
+      log_k       +9.18             
+      delta_h     -44.388   #kJ/mol 
+#     Enthalpy of formation: -3135.170 kJ/mol  10BLA/BOU1
+      -analytic 	14.03556E-1    00.00000E+0    23.18547E+2    00.00000E+0    00.00000E+0    
+      -Vm       94.770
 
-#Olivine
-#Ni2(SiO4)      = 2.000Ni+2     - 4.000H+     + 1.000H4(SiO4)
-     # log_k             
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:           -1396        #kJ/mol        #05GAM/BUG
-     # -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 
+Olivine
+Ni2(SiO4)  = +2.000Ni+2     -4.000H+       +1.000H4(SiO4) 
+      log_k       +19.68            
+      delta_h     -175.218  #kJ/mol 
+#     Enthalpy of formation: -1396.000 kJ/mol  05GAM/BUG
+      -analytic 	-11.01688E+0   00.00000E+0    91.52274E+2    00.00000E+0    00.00000E+0    
 
 Orpiment
-As2S3     = 9.000H+     + 3.000HS-     + 2.000AsO4-3     - 6.000H2O     - 1.000O2
-     log_k   -41.480     
-     delta_h  -6.843     #kJ/mol        
-     # Enthalpy of formation:           -91.223        #kJ/mol        
-     -analytic -4.26788E+1 0E+0 3.57434E+2 0E+0 0E+0
+As2S3 = +13.000H+      +4.000e-       +3.000HS-      +2.000AsO4-3   -8.000H2O      
+      log_k       -127.46           
+      delta_h     +552.680  #kJ/mol 
+#     Enthalpy of formation: -91.223   kJ/mol  
+      -analytic 	-30.63462E+0   00.00000E+0    -28.86849E+3   00.00000E+0    00.00000E+0    
 
 P(cr)
-P     = 1.000H+     + 1.000H2(PO4)-     - 1.500H2O     - 1.250O2
-     log_k   140.515     
-     delta_h -858.688    #kJ/mol        
-     # Enthalpy of formation:           0        #kJ/mol        #89COX/WAG
-     -analytic -9.92037E+0 0E+0 4.48523E+4 0E+0 0E+0
+P = +6.000H+       +5.000e-       +1.000H2(PO4)- -4.000H2O      
+      log_k       +33.04            
+      delta_h     -159.280  #kJ/mol 
+#     Enthalpy of formation: +0.000    kJ/mol  89COX/WAG
+      -analytic 	51.35342E-1    00.00000E+0    83.19774E+2    00.00000E+0    00.00000E+0    
 
 Pa(cr)
-Pa     = 1.000Pa+4     + 2.000H2O     - 4.000H+     - 1.000O2
-     log_k   184.730     
-     delta_h -1179.526   #kJ/mol        
-     # Enthalpy of formation:           0        #kJ/mol        #85BAR/PAR
-     -analytic -2.19138E+1 0E+0 6.16108E+4 0E+0 0E+0
+Pa = +4.000e-       +1.000Pa+4     
+      log_k       +98.75            
+      delta_h     -620.000  #kJ/mol 
+#     Enthalpy of formation: +0.000    kJ/mol  85BAR/PAR
+      -analytic 	-98.69337E-1   00.00000E+0    32.38486E+3    00.00000E+0    00.00000E+0    
 
 Pa2O5(s)
-Pa2O5     = - 2.000H+     + 2.000PaO2+     + 1.000H2O
-     log_k    -4.000     #76BAE/MES
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic -4E+0 0E+0 0E+0 0E+0 0E+0
+Pa2O5 = -2.000H+       +2.000PaO2+    +1.000H2O      
+      log_k       -4.00             #76BAE/MES; Uncertainty to include available data.
+      -analytic 	-40.00000E-1   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
 
 PaO2(s)
-PaO2     = - 4.000H+     + 1.000Pa+4     + 2.000H2O
-     log_k     0.600     #76BAE/MES
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 6E-1 0E+0 0E+0 0E+0 0E+0
+PaO2 = -4.000H+       +1.000Pa+4     +2.000H2O      
+      log_k       +0.60             #76BAE/MES
+      -analytic 	60.00000E-2    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
 
 Paragonite
-NaAl3Si3O10(OH)2     = 1.000Na+     + 3.000Al+3     - 10.000H+     + 3.000H4(SiO4)
-     log_k    16.800     
-     delta_h -301.622    #kJ/mol        
-     # Enthalpy of formation:           -5937.5        #kJ/mol        #96ROU/HOV
-     -analytic -3.60418E+1 0E+0 1.57548E+4 0E+0 0E+0
+NaAl3Si3O10(OH)2 = +1.000Na+      +3.000Al+3     -10.000H+      +3.000H4(SiO4) 
+      log_k       +16.79            
+      delta_h     -301.622  #kJ/mol 
+#     Enthalpy of formation: -5937.500 kJ/mol  96ROU/HOV
+      -analytic 	-36.05191E+0   00.00000E+0    15.75481E+3    00.00000E+0    00.00000E+0    
+      -Vm       132.100
 
 Paralaurionite
-PbCl(OH)     = 1.000Pb+2     - 1.000H+     + 1.000Cl-     + 1.000H2O
-     log_k     0.620     #99LOT/OCH
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 6.2E-1 0E+0 0E+0 0E+0 0E+0
-
-Pb(H2PO4)2(cr)
-Pb(H2PO4)2     = 1.000Pb+2     + 2.000H2(PO4)-
-     log_k    -9.840     #74NRI
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic -9.84E+0 0E+0 0E+0 0E+0 0E+0
-
-Pb(HPO4)(s)
-Pb(HPO4)     = 1.000Pb+2     - 1.000H+     + 1.000H2(PO4)-
-     log_k    -4.250     #74NRI
-     delta_h  16.436     #kJ/mol        
-     # Enthalpy of formation:           -1318.116        #kJ/mol        
-     -analytic -1.37054E+0 0E+0 -8.58511E+2 0E+0 0E+0
-
-Pb(OH)2(s)
-Pb(OH)2     = 1.000Pb+2     - 2.000H+     + 2.000H2O
-     log_k    13.510     
-     delta_h  -56.140    #kJ/mol        
-     # Enthalpy of formation:           -514.6        #kJ/mol        #52LAT
-     -analytic 3.67471E+0 0E+0 2.93239E+3 0E+0 0E+0
-
-Pb(SeO3)(s)
-Pb(SeO3)     = 1.000Pb+2     + 1.000SeO3-2
-     log_k   -12.500     #05OLI/NOL
-     delta_h  25.840     #kJ/mol        
-     # Enthalpy of formation:           -532.08        #kJ/mol        #05OLI/NOL
-     -analytic -7.97303E+0 0E+0 -1.34972E+3 0E+0 0E+0
-
-Pb(SeO4)(s)
-Pb(SeO4)     = 1.000Pb+2     + 1.000SeO4-2
-     log_k    -6.900     #05OLI/NOL
-     delta_h   4.720     #kJ/mol        #05OLI/NOL
-     # Enthalpy of formation:           -607.3        #kJ/mol        
-     -analytic -6.07309E+0 0E+0 -2.46542E+2 0E+0 0E+0
+PbCl(OH) = +1.000Pb+2     -1.000H+       +1.000Cl-      +1.000H2O      
+      log_k       +0.62             #99LOT/OCH
+      -analytic 	62.00000E-2    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
 
 Pb(cr)
-Pb     = 1.000Pb+2     + 1.000H2O     - 2.000H+     - 0.500O2
-     log_k    47.240     
-     delta_h -278.843    #kJ/mol        
-     # Enthalpy of formation:           0        #kJ/mol        #89COX/WAG
-     -analytic -1.61112E+0 0E+0 1.4565E+4 0E+0 0E+0
+Pb = +1.000Pb+2     +2.000e-       
+      log_k       +4.25             
+      delta_h     +0.920    #kJ/mol 
+#     Enthalpy of formation: +0.000    kJ/mol  89COX/WAG
+      -analytic 	44.11177E-1    00.00000E+0    -48.05495E+0   00.00000E+0    00.00000E+0    
+
+Pb(H2PO4)2(cr)
+Pb(H2PO4)2 = +1.000Pb+2     +2.000H2(PO4)- 
+      log_k       -9.84             #74NRI
+      -analytic 	-98.40000E-1   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
+Pb(HPO4)(s)
+Pb(HPO4) = +1.000Pb+2     -1.000H+       +1.000H2(PO4)- 
+      log_k       -4.25             #74NRI
+      delta_h     +16.436   #kJ/mol 
+#     Enthalpy of formation: -1318.115 kJ/mol  
+      -analytic 	-13.70536E-1   00.00000E+0    -85.85121E+1   00.00000E+0    00.00000E+0    
+
+Pb(OH)2(s)
+Pb(OH)2 = +1.000Pb+2     -2.000H+       +2.000H2O      
+      log_k       +13.51            
+      delta_h     -56.140   #kJ/mol 
+#     Enthalpy of formation: -514.600  kJ/mol  52LAT; Uncertainty to cover available data.
+      -analytic 	36.74694E-1    00.00000E+0    29.32396E+2    00.00000E+0    00.00000E+0    
+
+Pb(Ox)(cr)
+Pb(Ox) = +1.000Pb+2     +1.000Ox-2     
+      log_k       -11.13            #13XIO/KIR
+      -analytic 	-11.13000E+0   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
+Pb(SeO3)(s)
+Pb(SeO3) = +1.000Pb+2     +1.000SeO3-2   
+      log_k       -12.50            #05OLI/NOL
+      delta_h     +25.840   #kJ/mol 
+#     Enthalpy of formation: -532.080  kJ/mol  05OLI/NOL
+      -analytic 	-79.73026E-1   00.00000E+0    -13.49717E+2   00.00000E+0    00.00000E+0    
+
+Pb(SeO4)(s)
+Pb(SeO4) = +1.000Pb+2     +1.000SeO4-2   
+      log_k       -6.90             #05OLI/NOL
+      delta_h     +4.720    #kJ/mol 05OLI/NOL
+#     Enthalpy of formation: -607.300  kJ/mol  
+      -analytic 	-60.73091E-1   00.00000E+0    -24.65428E+1   00.00000E+0    00.00000E+0    
 
 Pb2(SiO4)(s)
-Pb2(SiO4)     = 2.000Pb+2     - 4.000H+     + 1.000H4(SiO4)
-     log_k    15.890     
-     delta_h  -81.474    #kJ/mol        
-     # Enthalpy of formation:           -1377.88        #kJ/mol        #98CHA
-     -analytic 1.61639E+0 0E+0 4.25568E+3 0E+0 0E+0
+Pb2(SiO4) = +2.000Pb+2     -4.000H+       +1.000H4(SiO4) 
+      log_k       +15.89            
+      delta_h     -81.474   #kJ/mol 
+#     Enthalpy of formation: -1377.880 kJ/mol  98CHA
+      -analytic 	16.16368E-1    00.00000E+0    42.55683E+2    00.00000E+0    00.00000E+0    
 
 Pb3(AsO4)2(s)
-Pb3(AsO4)2     = 3.000Pb+2     + 2.000AsO4-3
-     log_k   -35.400     #74NAU/RYZ
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic -3.54E+1 0E+0 0E+0 0E+0 0E+0
+Pb3(AsO4)2 = +3.000Pb+2     +2.000AsO4-3   
+      log_k       -35.40            #74NAU/RYZ
+      -analytic 	-35.40000E+0   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
 
 Pb3(PO4)2(s)
-Pb3(PO4)2     = 3.000Pb+2     - 4.000H+     + 2.000H2(PO4)-
-     log_k    -5.260     #74NRI
-     delta_h  -3.548     #kJ/mol        
-     # Enthalpy of formation:           -2598.892        #kJ/mol        
-     -analytic -5.88158E+0 0E+0 1.85325E+2 0E+0 0E+0
+Pb3(PO4)2 = +3.000Pb+2     -4.000H+       +2.000H2(PO4)- 
+      log_k       -5.26             #74NRI
+      delta_h     -3.548    #kJ/mol 
+#     Enthalpy of formation: -2598.892 kJ/mol  
+      -analytic 	-58.81583E-1   00.00000E+0    18.53249E+1    00.00000E+0    00.00000E+0    
 
 Pb4O(PO4)2(cr)
-Pb4O(PO4)2     = 4.000Pb+2     - 6.000H+     + 2.000H2(PO4)-     + 1.000H2O
-     log_k     2.240     #74NRI
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 2.24E+0 0E+0 0E+0 0E+0 0E+0
+Pb4O(PO4)2 = +4.000Pb+2     -6.000H+       +2.000H2(PO4)- +1.000H2O      
+      log_k       +2.24             #74NRI
+      -analytic 	22.40000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
 
 PbB2O4(s)
-PbB2O4     = 1.000Pb+2     + 2.000B(OH)4-     - 4.000H2O
-     log_k   -10.870     #91BAL/NOR
-     delta_h   2.761     #kJ/mol        #91BAL/NOR
-     # Enthalpy of formation:           -1548.753        #kJ/mol        
-     -analytic -1.03863E+1 0E+0 -1.44217E+2 0E+0 0E+0
+PbB2O4 = +1.000Pb+2     +2.000B(OH)4-  -4.000H2O      
+      log_k       -10.87            #91BAL/NOR
+      delta_h     +2.761    #kJ/mol 91BAL/NOR
+#     Enthalpy of formation: -1548.753 kJ/mol  
+      -analytic 	-10.38629E+0   00.00000E+0    -14.42171E+1   00.00000E+0    00.00000E+0    
 
 PbF2(s)
-PbF2     = 1.000Pb+2     + 2.000F-
-     log_k    -7.520     #99LOT/OCH
-     delta_h   6.530     #kJ/mol        
-     # Enthalpy of formation:           -676.31        #kJ/mol        
-     -analytic -6.37599E+0 0E+0 -3.41085E+2 0E+0 0E+0
+PbF2 = +1.000Pb+2     +2.000F-       
+      log_k       -7.52             #99LOT/OCH
+      delta_h     +6.530    #kJ/mol 
+#     Enthalpy of formation: -676.309  kJ/mol  
+      -analytic 	-63.75993E-1   00.00000E+0    -34.10857E+1   00.00000E+0    00.00000E+0    
 
 PbI2(cr)
-PbI2     = 1.000Pb+2     + 2.000I-
-     log_k    -8.050     
-     delta_h  62.801     #kJ/mol        
-     # Enthalpy of formation:           -175.441        #kJ/mol        
-     -analytic 2.95225E+0 0E+0 -3.28032E+3 0E+0 0E+0
+PbI2 = +1.000Pb+2     +2.000I-       
+      log_k       -8.05             
+      delta_h     +62.816   #kJ/mol 
+#     Enthalpy of formation: -175.456  kJ/mol  
+      -analytic 	29.54891E-1    00.00000E+0    -32.81108E+2   00.00000E+0    00.00000E+0    
 
 PbMoO4(s)
-PbMoO4     = 1.000Pb+2     + 1.000MoO4-2
-     log_k   -15.800     
-     delta_h  55.795     #kJ/mol        
-     # Enthalpy of formation:           -1051.875        #kJ/mol        
-     -analytic -6.02515E+0 0E+0 -2.91437E+3 0E+0 0E+0
+PbMoO4 = +1.000Pb+2     +1.000MoO4-2   
+      log_k       -15.80            
+      delta_h     +55.795   #kJ/mol 
+#     Enthalpy of formation: -1051.875 kJ/mol  
+      -analytic 	-60.25136E-1   00.00000E+0    -29.14376E+2   00.00000E+0    00.00000E+0    
 
 PbSiO3(Glass)
-PbSiO3     = 1.000Pb+2     - 2.000H+     + 1.000H4(SiO4)     - 1.000H2O
-     log_k     6.600     
-     delta_h  -36.814    #kJ/mol        
-     # Enthalpy of formation:           -1137.63        #kJ/mol        #74NAU/RYZ
-     -analytic 1.50474E-1 0E+0 1.92293E+3 0E+0 0E+0
-
-Pd(OH)2(s)
-Pd(OH)2     = - 2.000H+     + 1.000Pd+2     + 2.000H2O
-     log_k    -1.610     #70NAB/KAL
-     delta_h  13.223     #kJ/mol        
-     # Enthalpy of formation:           -395        #kJ/mol        #82WAG/EVA
-     -analytic 7.06567E-1 0E+0 -6.90684E+2 0E+0 0E+0
+PbSiO3 = +1.000Pb+2     -2.000H+       +1.000H4(SiO4) -1.000H2O      
+      log_k       +6.60             
+      delta_h     -36.814   #kJ/mol 
+#     Enthalpy of formation: -1137.630 kJ/mol  74NAU/RYZ
+      -analytic 	15.04641E-2    00.00000E+0    19.22929E+2    00.00000E+0    00.00000E+0    
 
 Pd(cr)
-Pd     = 1.000Pd+2     + 1.000H2O     - 2.000H+     - 0.500O2
-     log_k     9.960     #43TEM/WAT
-     delta_h  -89.880    #kJ/mol        
-     # Enthalpy of formation:           0        #kJ/mol        
-     -analytic -5.78628E+0 0E+0 4.69475E+3 0E+0 0E+0
+Pd = +1.000Pd+2     +2.000e-       
+      log_k       -33.03            
+      delta_h     +189.889  #kJ/mol 
+#     Enthalpy of formation: +0.000    kJ/mol  79ROB/HEM in 98SAS/SHO
+      -analytic 	23.71248E-2    00.00000E+0    -99.18593E+2   00.00000E+0    00.00000E+0    
+
+Pd(OH)2(am)
+Pd(OH)2 = -2.000H+       +1.000Pd+2     +2.000H2O      
+      log_k       -3.58             #12RAI/YUI
+      delta_h     +13.229   #kJ/mol 
+#     Enthalpy of formation: -395.000  kJ/mol  82WAG/EVA
+      -analytic 	-12.62379E-1   00.00000E+0    -69.09988E+1   00.00000E+0    00.00000E+0    
 
 PdBr2(cr)
-PdBr2     = 1.000Pd+2     + 2.000Br-
-     log_k   -13.310     #89BAE/McK
-     delta_h  51.263     #kJ/mol        
-     # Enthalpy of formation:           -104.2        #kJ/mol        #89BAE/McK
-     -analytic -4.32912E+0 0E+0 -2.67765E+3 0E+0 0E+0
+PdBr2 = +1.000Pd+2     +2.000Br-      
+      log_k       -13.31            #89BAE/McK
+      delta_h     +51.269   #kJ/mol 
+#     Enthalpy of formation: -104.200  kJ/mol  89BAE/McK
+      -analytic 	-43.28057E-1   00.00000E+0    -26.77966E+2   00.00000E+0    00.00000E+0    
 
 PdCl2(cr)
-PdCl2     = 1.000Pd+2     + 2.000Cl-
-     log_k    -9.200     
-     delta_h  54.423     #kJ/mol        
-     # Enthalpy of formation:           -198.7        #kJ/mol        #82WAG/EVA
-     -analytic 3.34486E-1 0E+0 -2.84271E+3 0E+0 0E+0
+PdCl2 = +1.000Pd+2     +2.000Cl-      
+      log_k       -9.20             
+      delta_h     +54.429   #kJ/mol 
+#     Enthalpy of formation: -198.700  kJ/mol  82WAG/EVA
+      -analytic 	33.55515E-2    00.00000E+0    -28.43025E+2   00.00000E+0    00.00000E+0    
 
 PdI2(cr)
-PdI2     = 1.000Pd+2     + 2.000I-
-     log_k   -25.870     
-     delta_h  139.923    #kJ/mol        
-     # Enthalpy of formation:           -63.6        #kJ/mol        #89BAE/McK
-     -analytic -1.35658E+0 0E+0 -7.30868E+3 0E+0 0E+0
+PdI2 = +1.000Pd+2     +2.000I-       
+      log_k       -25.87            
+      delta_h     +139.929  #kJ/mol 
+#     Enthalpy of formation: -63.600   kJ/mol  89BAE/McK
+      -analytic 	-13.55492E-1   00.00000E+0    -73.09001E+2   00.00000E+0    00.00000E+0    
 
 PdO(s)
-PdO     = - 2.000H+     + 1.000Pd+2     + 1.000H2O
-     log_k    -6.020     
-     delta_h  -10.547    #kJ/mol        
-     # Enthalpy of formation:           -85.4        #kJ/mol        #82WAG/EVA
-     -analytic -7.86775E+0 0E+0 5.50907E+2 0E+0 0E+0
+PdO = -2.000H+       +1.000Pd+2     +1.000H2O      
+      log_k       -6.02             
+      delta_h     -10.541   #kJ/mol 
+#     Enthalpy of formation: -85.400   kJ/mol  82WAG/EVA
+      -analytic 	-78.66704E-1   00.00000E+0    55.05948E+1    00.00000E+0    00.00000E+0    
 
 PdS(s)
-PdS     = - 1.000H+     + 1.000Pd+2     + 1.000HS-
-     log_k   -46.860     
-     delta_h  244.293    #kJ/mol        
-     # Enthalpy of formation:           -70.71        #kJ/mol        #74MIL
-     -analytic -4.06177E+0 0E+0 -1.27603E+4 0E+0 0E+0
+PdS = -1.000H+       +1.000Pd+2     +1.000HS-      
+      log_k       -46.86            
+      delta_h     +244.299  #kJ/mol 
+#     Enthalpy of formation: -70.710   kJ/mol  74MIL
+      -analytic 	-40.60652E-1   00.00000E+0    -12.76063E+3   00.00000E+0    00.00000E+0    
 
 PdSe(s)
-PdSe     = - 1.000H+     + 1.000Pd+2     + 1.000HSe-
-     log_k   -49.110     
-     delta_h  254.463    #kJ/mol        
-     # Enthalpy of formation:           -50.28        #kJ/mol        #74MIL
-     -analytic -4.53006E+0 0E+0 -1.32915E+4 0E+0 0E+0
+PdSe = -1.000H+       +1.000Pd+2     +1.000HSe-     
+      log_k       -49.11            
+      delta_h     +254.469  #kJ/mol 
+#     Enthalpy of formation: -50.280   kJ/mol  74MIL
+      -analytic 	-45.28945E-1   00.00000E+0    -13.29184E+3   00.00000E+0    00.00000E+0    
 
 Pentahydrite
-MgSO4:5H2O     = 1.000Mg+2     + 1.000SO4-2     + 5.000H2O
-     log_k    -1.280     #80HAR/WEA
-     delta_h  -14.187    #kJ/mol        
-     # Enthalpy of formation:           -2791.303        #kJ/mol        
-     -analytic -3.76545E+0 0E+0 7.41038E+2 0E+0 0E+0
+MgSO4:5H2O = +1.000Mg+2     +1.000SO4-2    +5.000H2O      
+      log_k       -1.28             #80HAR/WEA
+      delta_h     -14.187   #kJ/mol 
+#     Enthalpy of formation: -2791.300 kJ/mol  
+      -analytic 	-37.65456E-1   00.00000E+0    74.10386E+1    00.00000E+0    00.00000E+0    
 
 Periclase
-MgO     = 1.000Mg+2     - 2.000H+     + 1.000H2O
-     log_k    21.580     
-     delta_h -151.230    #kJ/mol        
-     # Enthalpy of formation:           -601.6        #kJ/mol        #89COX/WAG
-     -analytic -4.91432E+0 0E+0 7.89928E+3 0E+0 0E+0
+MgO = +1.000Mg+2     -2.000H+       +1.000H2O      
+      log_k       +21.58            
+      delta_h     -151.230  #kJ/mol 
+#     Enthalpy of formation: -601.600  kJ/mol  89COX/WAG
+      -analytic 	-49.14359E-1   00.00000E+0    78.99293E+2    00.00000E+0    00.00000E+0    
+      -Vm       11.250
 
 Phillipsite_Ca
-Ca0.5AlSi3O8:3H2O     = 0.500Ca+2     + 1.000Al+3     - 4.000H+     + 3.000H4(SiO4)     - 1.000H2O
-     log_k     2.320     #09BLA
-     delta_h  -83.630    #kJ/mol        
-     # Enthalpy of formation:           -4824.022        #kJ/mol        
-     -analytic -1.23313E+1 0E+0 4.36829E+3 0E+0 0E+0
+Ca0.5AlSi3O8:3H2O = +0.500Ca+2     +1.000Al+3     -4.000H+       +3.000H4(SiO4) -1.000H2O      
+      log_k       +2.32             #09BLA
+      delta_h     -83.633   #kJ/mol 
+#     Enthalpy of formation: -4824.020 kJ/mol  
+      -analytic 	-12.33187E+0   00.00000E+0    43.68456E+2    00.00000E+0    00.00000E+0    
+      -Vm       151.150
 
 Phillipsite_K
-KAlSi3O8:3H2O     = 1.000K+     + 1.000Al+3     - 4.000H+     + 3.000H4(SiO4)     - 1.000H2O
-     log_k     0.040     #09BLA
-     delta_h  -46.433    #kJ/mol        
-     # Enthalpy of formation:           -4841.859        #kJ/mol        
-     -analytic -8.0947E+0 0E+0 2.42536E+3 0E+0 0E+0
+KAlSi3O8:3H2O = +1.000K+       +1.000Al+3     -4.000H+       +3.000H4(SiO4) -1.000H2O      
+      log_k       +0.04             #09BLA
+      delta_h     -46.436   #kJ/mol 
+#     Enthalpy of formation: -4841.858 kJ/mol  
+      -analytic 	-80.95238E-1   00.00000E+0    24.25521E+2    00.00000E+0    00.00000E+0    
+      -Vm       148.970
 
 Phillipsite_Na
-NaAlSi3O8:3H2O     = 1.000Na+     + 1.000Al+3     - 4.000H+     + 3.000H4(SiO4)     - 1.000H2O
-     log_k     1.450     #09BLA
-     delta_h  -64.815    #kJ/mol        
-     # Enthalpy of formation:           -4811.677        #kJ/mol        
-     -analytic -9.90508E+0 0E+0 3.38552E+3 0E+0 0E+0
+NaAlSi3O8:3H2O = +1.000Na+      +1.000Al+3     -4.000H+       +3.000H4(SiO4) -1.000H2O      
+      log_k       +1.45             #09BLA
+      delta_h     -64.833   #kJ/mol 
+#     Enthalpy of formation: -4811.661 kJ/mol  
+      -analytic 	-99.08254E-1   00.00000E+0    33.86463E+2    00.00000E+0    00.00000E+0    
+      -Vm       149.690
 
 Phlogopite_K
-KMg3Si3AlO10(OH)2     = 3.000Mg+2     + 1.000K+     + 1.000Al+3     - 10.000H+     + 3.000H4(SiO4)
-     log_k    41.100     
-     delta_h -360.122    #kJ/mol        
-     # Enthalpy of formation:           -6215        #kJ/mol        #92CIR/NAV
-     -analytic -2.19906E+1 0E+0 1.88105E+4 0E+0 0E+0
+KMg3Si3AlO10(OH)2 = +3.000Mg+2     +1.000K+       +1.000Al+3     -10.000H+      +3.000H4(SiO4) 
+      log_k       +41.08            
+      delta_h     -360.122  #kJ/mol 
+#     Enthalpy of formation: -6215.000 kJ/mol  92CIR/NAV
+      -analytic 	-22.01067E+0   00.00000E+0    18.81048E+3    00.00000E+0    00.00000E+0    
+      -Vm       149.650
 
 Phlogopite_Na
-NaMg3AlSi3O10(OH)2     = 3.000Mg+2     + 1.000Na+     + 1.000Al+3     - 10.000H+     + 3.000H4(SiO4)
-     log_k    44.200     
-     delta_h -391.182    #kJ/mol        
-     # Enthalpy of formation:           -6172.14        #kJ/mol        #98HOL/POW
-     -analytic -2.4332E+1 0E+0 2.04328E+4 0E+0 0E+0
+NaMg3AlSi3O10(OH)2 = +3.000Mg+2     +1.000Na+      +1.000Al+3     -10.000H+      +3.000H4(SiO4) 
+      log_k       +44.18            
+      delta_h     -391.182  #kJ/mol 
+#     Enthalpy of formation: -6172.140 kJ/mol  98HOL/POW
+      -analytic 	-24.35214E+0   00.00000E+0    20.43286E+3    00.00000E+0    00.00000E+0    
+      -Vm       144.500
 
 Phosgenite
-Pb2(CO3)Cl2     = 2.000Pb+2     + 1.000CO3-2     + 2.000Cl-
-     log_k    19.900     #74NAU/RYZ
-     delta_h -163.291    #kJ/mol        
-     # Enthalpy of formation:           -844.259        #kJ/mol        
-     -analytic -8.70731E+0 0E+0 8.52927E+3 0E+0 0E+0
+Pb2(CO3)Cl2 = +2.000Pb+2     +1.000CO3-2    +2.000Cl-      
+      log_k       +19.90            #74NAU/RYZ
+      delta_h     -163.291  #kJ/mol 
+#     Enthalpy of formation: -844.259  kJ/mol  
+      -analytic 	-87.07355E-1   00.00000E+0    85.29283E+2    00.00000E+0    00.00000E+0    
 
 Picromerite
-K2Mg(SO4)2:6H2O     = 1.000Mg+2     + 2.000K+     + 2.000SO4-2     + 6.000H2O
-     log_k    -4.330     #84HAR/MOL
-     delta_h  33.487     #kJ/mol        
-     # Enthalpy of formation:           -4538.427        #kJ/mol        #74NAU/RYZ
-     -analytic 1.53666E+0 0E+0 -1.74915E+3 0E+0 0E+0
+K2Mg(SO4)2:6H2O = +1.000Mg+2     +2.000K+       +2.000SO4-2    +6.000H2O      
+      log_k       -4.33             #84HAR/MOL
+      delta_h     +33.487   #kJ/mol 
+#     Enthalpy of formation: -4538.427 kJ/mol  74NAU/RYZ
+      -analytic 	15.36671E-1    00.00000E+0    -17.49148E+2   00.00000E+0    00.00000E+0    
 
 Pirssonite
-Na2Ca(CO3)2:2H2O     = 1.000Ca+2     + 2.000Na+     + 2.000CO3-2     + 2.000H2O
-     log_k    -8.910     #99KON/KON
-     delta_h   9.580     #kJ/mol        
-     # Enthalpy of formation:           -2955.38        #kJ/mol        
-     -analytic -7.23166E+0 0E+0 -5.00398E+2 0E+0 0E+0
+Na2Ca(CO3)2:2H2O = +1.000Ca+2     +2.000Na+      +2.000CO3-2    +2.000H2O      
+      log_k       -8.91             #99KON/KON
+      delta_h     +9.579    #kJ/mol 
+#     Enthalpy of formation: -2955.379 kJ/mol  
+      -analytic 	-72.31831E-1   00.00000E+0    -50.03460E+1   00.00000E+0    00.00000E+0    
 
 Plattnerite
-PbO2     = 1.000Pb+2     - 2.000H+     + 1.000H2O     + 0.500O2
-     log_k     6.610     
-     delta_h  -16.507    #kJ/mol        
-     # Enthalpy of formation:           -274.47        #kJ/mol        #98CHA
-     -analytic 3.7181E+0 0E+0 8.62219E+2 0E+0 0E+0
+PbO2 = +1.000Pb+2     -4.000H+       -2.000e-       +2.000H2O      
+      log_k       +49.60            
+      delta_h     -296.270  #kJ/mol 
+#     Enthalpy of formation: -274.470  kJ/mol  98CHA
+      -analytic 	-23.04276E-1   00.00000E+0    15.47526E+3    00.00000E+0    00.00000E+0    
 
 Plumbogummite
-PbAl3(PO4)2(OH)5:H2O     = 1.000Pb+2     + 3.000Al+3     - 9.000H+     + 2.000H2(PO4)-     + 6.000H2O
-     log_k    13.240     #74NRI
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 1.324E+1 0E+0 0E+0 0E+0 0E+0
+PbAl3(PO4)2(OH)5:H2O = +1.000Pb+2     +3.000Al+3     -9.000H+       +2.000H2(PO4)- +6.000H2O      
+      log_k       +13.24            #74NRI
+      -analytic 	13.24000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
 
 Plumbonacrite
-Pb10(CO3)6O(OH)6     = 10.000Pb+2     - 8.000H+     + 6.000CO3-2     + 7.000H2O
-     log_k   -42.090     
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic -4.209E+1 0E+0 0E+0 0E+0 0E+0
+Pb10(CO3)6O(OH)6 = +10.000Pb+2    -8.000H+       +6.000CO3-2    +7.000H2O      
+      log_k       -42.09            
+      -analytic 	-42.09000E+0   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
 
 Polydymite
-Ni3S4     = 3.000Ni+2     - 2.000H+     + 4.000HS-     - 1.000H2O     + 0.500O2
-     log_k   -82.260     
-     delta_h  375.879    #kJ/mol        
-     # Enthalpy of formation:           -326.352        #kJ/mol        #74MIL
-     -analytic -1.64089E+1 0E+0 -1.96335E+4 0E+0 0E+0
+Ni3S4 = +3.000Ni+2     -4.000H+       -2.000e-       +4.000HS-      
+      log_k       -39.27            
+      delta_h     +96.116   #kJ/mol 
+#     Enthalpy of formation: -326.352  kJ/mol  74MIL
+      -analytic 	-22.43120E+0   00.00000E+0    -50.20488E+2   00.00000E+0    00.00000E+0    
 
 Polyhalite
-K2MgCa2(SO4)4:2H2O     = 2.000Ca+2     + 1.000Mg+2     + 2.000K+     + 4.000SO4-2     + 2.000H2O
-     log_k   -13.740     #84HAR/MOL
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic -1.374E+1 0E+0 0E+0 0E+0 0E+0
+K2MgCa2(SO4)4:2H2O = +2.000Ca+2     +1.000Mg+2     +2.000K+       +4.000SO4-2    +2.000H2O      
+      log_k       -13.74            #84HAR/MOL
+      -analytic 	-13.74000E+0   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
 
 Portlandite
-Ca(OH)2     = 1.000Ca+2     - 2.000H+     + 2.000H2O
-     log_k    22.810     #10BLA/BOU1
-     delta_h -130.078    #kJ/mol        
-     # Enthalpy of formation:           -984.582        #kJ/mol        
-     -analytic 2.13461E-2 0E+0 6.79444E+3 0E+0 0E+0
-
-Pu(CO3)(OH)(s)
-Pu(CO3)(OH)     = 1.000Pu+3     - 1.000H+     + 1.000CO3-2     + 1.000H2O
-     log_k    -5.740     #Estimated by correlation with An(III) in function of ionic radii
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic -5.74E+0 0E+0 0E+0 0E+0 0E+0
-
-Pu(HPO4)2(am,hyd)
-Pu(HPO4)2     = 1.000Pu+4     - 2.000H+     + 2.000H2(PO4)-
-     log_k   -16.030     #01LEM/FUG
-     delta_h  -32.718    #kJ/mol        
-     # Enthalpy of formation:           -3112.377        #kJ/mol        
-     -analytic -2.17619E+1 0E+0 1.70898E+3 0E+0 0E+0
-
-Pu(OH)3(cr)
-Pu(OH)3     = 1.000Pu+3     - 3.000H+     + 3.000H2O
-     log_k    15.800     #01LEM/FUG
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 1.58E+1 0E+0 0E+0 0E+0 0E+0
-
-Pu(OH)4(am)
-Pu(OH)4     = 1.000Pu+4     - 4.000H+     + 4.000H2O
-     log_k    -0.800     #89LEM/GAR
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic -8E-1 0E+0 0E+0 0E+0 0E+0
-
-Pu(PO4)(s,hyd)
-Pu(PO4)     = 1.000Pu+3     - 2.000H+     + 1.000H2(PO4)-
-     log_k    -5.040     #01LEM/FUG
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic -5.04E+0 0E+0 0E+0 0E+0 0E+0
+Ca(OH)2 = +1.000Ca+2     -2.000H+       +2.000H2O      
+      log_k       +22.81            #10BLA/BOU1
+      delta_h     -130.107  #kJ/mol 
+#     Enthalpy of formation: -984.552  kJ/mol  
+      -analytic 	16.23204E-3    00.00000E+0    67.95962E+2    00.00000E+0    00.00000E+0    
+      -Vm       33.060
 
 Pu(cr)
-Pu     = 1.000Pu+3     + 1.500H2O     - 3.000H+     - 0.750O2
-     log_k   165.915     
-     delta_h -1011.435   #kJ/mol        
-     # Enthalpy of formation:           0        #kJ/mol        #01LEM/FUG
-     -analytic -1.12805E+1 0E+0 5.28308E+4 0E+0 0E+0
+Pu = +1.000Pu+3     +3.000e-       
+      log_k       +101.43           
+      delta_h     -591.790  #kJ/mol 
+#     Enthalpy of formation: +0.000    kJ/mol  01LEM/FUG
+      -analytic 	-22.47158E-1   00.00000E+0    30.91134E+3    00.00000E+0    00.00000E+0    
+
+Pu(HPO4)2(am,hyd)
+Pu(HPO4)2 = +1.000Pu+4     -2.000H+       +2.000H2(PO4)- 
+      log_k       -16.03            #01LEM/FUG
+      delta_h     -32.691   #kJ/mol 
+#     Enthalpy of formation: -3112.403 kJ/mol  
+      -analytic 	-21.75722E+0   00.00000E+0    17.07570E+2    00.00000E+0    00.00000E+0    
+
+Pu(OH)3(am)
+Pu(OH)3 = +1.000Pu+3     -3.000H+       +3.000H2O      
+      log_k       +14.58            #20GRE/GAO
+      -analytic 	14.58000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
+Pu(PO4)(am)
+Pu(PO4) = +1.000Pu+3     -2.000H+       +1.000H2(PO4)- 
+      log_k       -4.88             #20GRE/GAO
+      -analytic 	-48.80000E-1   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
 
 Pu2O3(s)
-Pu2O3     = 2.000Pu+3     - 6.000H+     + 3.000H2O
-     log_k    50.630     
-     delta_h -385.070    #kJ/mol        
-     # Enthalpy of formation:           -1656        #kJ/mol        #01LEM/FUG
-     -analytic -1.68313E+1 0E+0 2.01136E+4 0E+0 0E+0
+Pu2O3 = +2.000Pu+3     -6.000H+       +3.000H2O      
+      log_k       +50.63            
+      delta_h     -385.070  #kJ/mol 
+#     Enthalpy of formation: -1656.000 kJ/mol  01LEM/FUG
+      -analytic 	-16.83137E+0   00.00000E+0    20.11361E+3    00.00000E+0    00.00000E+0    
 
 PuAs(s)
-PuAs     = 1.000AsO4-3     + 1.000PuO2+2     - 0.500H2O     + 1.000H+     - 2.750O2
-     log_k   192.005     
-     delta_h -1293.893   #kJ/mol        
-     # Enthalpy of formation:           -240        #kJ/mol        #01LEM/FUG
-     -analytic -3.46749E+1 0E+0 6.75846E+4 0E+0 0E+0
+PuAs = +1.000PuO2+2   +12.000H+      +11.000e-      +1.000AsO4-3   -6.000H2O      
+      log_k       -44.42            
+      delta_h     +244.804  #kJ/mol 
+#     Enthalpy of formation: -240.000  kJ/mol  01LEM/FUG
+      -analytic 	-15.32180E-1   00.00000E+0    -12.78700E+3   00.00000E+0    00.00000E+0    
+
+PuCO3OH(s)
+Pu(CO3)(OH) = +1.000Pu+3     -1.000H+       +1.000CO3-2    +1.000H2O      
+      log_k       -6.27             #Estimated using the data for AmCO3OH(s) and the trend versus r identified for AnCO3OH·0.5H2O(s)(orthorhombic).
+      -analytic 	-62.70000E-1   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
 
 PuF4(s)
-PuF4     = 1.000Pu+4     + 4.000F-
-     log_k   -26.070     #01LEM/FUG
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic -2.607E+1 0E+0 0E+0 0E+0 0E+0
+PuF4 = +1.000Pu+4     +4.000F-       
+      log_k       -26.07            #01LEM/FUG
+      -analytic 	-26.07000E+0   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
 
-PuO2(CO3)(s)
-PuO2(CO3)     = 1.000PuO2+2     + 1.000CO3-2
-     log_k   -14.650     #03GUI/FAN
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic -1.465E+1 0E+0 0E+0 0E+0 0E+0
+PuO2(CO3)(cr)
+PuO2(CO3) = +1.000PuO2+2   +1.000CO3-2    
+      log_k       -14.82            #20GRE/GAO
+      -analytic 	-14.82000E+0   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
 
-PuO2(OH)(s)
-PuO2(OH)     = 1.000PuO2+     - 1.000H+     + 1.000H2O
-     log_k     5.000     #01LEM/FUG
-     delta_h  -36.164    #kJ/mol        
-     # Enthalpy of formation:           -1159.793        #kJ/mol        
-     -analytic -1.33565E+0 0E+0 1.88897E+3 0E+0 0E+0
+PuO2(coll)
+PuO2 = +1.000Pu+4     -4.000H+       +2.000H2O      
+      log_k       +0.20             #07NEC/ALT3
+      -analytic 	20.00000E-2    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
 
-PuO2(OH)2:H2O(s)
-PuO2(OH)2:H2O     = 1.000PuO2+2     - 2.000H+     + 3.000H2O
-     log_k     5.500     #01LEM/FUG
-     delta_h  -46.718    #kJ/mol        
-     # Enthalpy of formation:           -1632.808        #kJ/mol        
-     -analytic -2.68463E+0 0E+0 2.44025E+3 0E+0 0E+0
+PuO2(cr)
+PuO2 = +1.000Pu+4     -4.000H+       +2.000H2O      
+      log_k       -8.03             
+      delta_h     -55.755   #kJ/mol 
+#     Enthalpy of formation: -1055.800 kJ/mol  01LEM/FUG
+      -analytic 	-17.79786E+0   00.00000E+0    29.12286E+2    00.00000E+0    00.00000E+0    
+
+PuO2(OH)2:H2O(am)
+PuO2(OH)2:H2O = +1.000PuO2+2   -2.000H+       +3.000H2O      
+      log_k       +5.17             #20GRE/GAO
+      delta_h     -44.834   #kJ/mol 
+#     Enthalpy of formation: -1634.691 kJ/mol  
+      -analytic 	-26.84580E-1   00.00000E+0    23.41843E+2    00.00000E+0    00.00000E+0    
 
 PuO2(Ox):3H2O(s)
-PuO2(Ox):3H2O     = 1.000PuO2+2     + 1.000Ox-2     + 3.000H2O
-     log_k   -10.000     #05HUM/AND
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic -1E+1 0E+0 0E+0 0E+0 0E+0
-
-PuO2(coll,hyd)
-PuO2     = 1.000Pu+4     - 4.000H+     + 2.000H2O
-     log_k     0.200     #07NEC/ALT3
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 2E-1 0E+0 0E+0 0E+0 0E+0
-
-PuO2(s)
-PuO2     = 1.000Pu+4     - 4.000H+     + 2.000H2O
-     log_k    -8.030     
-     delta_h  -55.755    #kJ/mol        
-     # Enthalpy of formation:           -1055.8        #kJ/mol        #01LEM/FUG
-     -analytic -1.77978E+1 0E+0 2.91228E+3 0E+0 0E+0
+PuO2(Ox):3H2O = +1.000PuO2+2   +1.000Ox-2     +3.000H2O      
+      log_k       -10.00            #05HUM/AND
+      -analytic 	-10.00000E+0   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
 
 PuO2:2H2O(am)
-PuO2:2H2O     = 1.000Pu+4     - 4.000H+     + 4.000H2O
-     log_k    -2.370     #03GUI/FAN
-     delta_h  -58.548    #kJ/mol        
-     # Enthalpy of formation:           -1624.667        #kJ/mol        
-     -analytic -1.26272E+1 0E+0 3.05817E+3 0E+0 0E+0
+PuO2:2H2O = +1.000Pu+4     -4.000H+       +4.000H2O      
+      log_k       -2.33             #03GUI/FAN
+      delta_h     -58.774   #kJ/mol 
+#     Enthalpy of formation: -1624.439 kJ/mol  
+      -analytic 	-12.62676E+0   00.00000E+0    30.69980E+2    00.00000E+0    00.00000E+0    
+
+PuO2OH(am)
+PuO2OH = +1.000PuO2+    -1.000H+       +1.000H2O      
+      log_k       +5.00             #01LEM/FUG
+      delta_h     -36.164   #kJ/mol 
+#     Enthalpy of formation: -1159.793 kJ/mol  
+      -analytic 	-13.35661E-1   00.00000E+0    18.88977E+2    00.00000E+0    00.00000E+0    
 
 Pyrite
-FeS2      = 1.000Fe+2     + 2.000HS-     - 1.000H2O     + 0.500O2
-     log_k   -58.780     
-     delta_h  324.813    #kJ/mol        
-     # Enthalpy of formation:           -167.65        #kJ/mol        #76RAU in 04CHI
-     -analytic -1.87529E+0 0E+0 -1.69661E+4 0E+0 0E+0
+FeS2  = +1.000Fe+2     -2.000H+       -2.000e-       +2.000HS-      
+      log_k       -16.82            
+      delta_h     +50.735   #kJ/mol 
+#     Enthalpy of formation: -173.630  kJ/mol  20LEM/PAL
+      -analytic 	-79.31610E-1   00.00000E+0    -26.50074E+2   00.00000E+0    00.00000E+0    
+      -Vm       23.940
 
 Pyrochroite
-Mn(OH)2      = 1.000Mn+2     - 2.000H+     + 2.000H2O
-     log_k    15.300     #96FAL/REA
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 1.53E+1 0E+0 0E+0 0E+0 0E+0
+Mn(OH)2  = +1.000Mn+2     -2.000H+       +2.000H2O      
+      log_k       +15.30            #96FAL/REA
+      -analytic 	15.30000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
 
 Pyromorphite
-Pb5Cl(PO4)3     = 5.000Pb+2     - 6.000H+     + 1.000Cl-     + 3.000H2(PO4)-
-     log_k   -25.750     #74NRI
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic -2.575E+1 0E+0 0E+0 0E+0 0E+0
+Pb5Cl(PO4)3 = +5.000Pb+2     -6.000H+       +1.000Cl-      +3.000H2(PO4)- 
+      log_k       -25.75            #74NRI
+      -analytic 	-25.75000E+0   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
 
 Pyromorphite-Br
-Pb5Br(PO4)3     = 5.000Pb+2     - 6.000H+     + 1.000Br-     + 3.000H2(PO4)-
-     log_k   -19.450     #74NRI
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic -1.945E+1 0E+0 0E+0 0E+0 0E+0
+Pb5Br(PO4)3 = +5.000Pb+2     -6.000H+       +1.000Br-      +3.000H2(PO4)- 
+      log_k       -19.45            #74NRI
+      -analytic 	-19.45000E+0   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
 
 Pyromorphite-F
-Pb5F(PO4)3     = 5.000Pb+2     - 6.000H+     + 1.000F-     + 3.000H2(PO4)-
-     log_k   -13.100     #74NRI
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic -1.31E+1 0E+0 0E+0 0E+0 0E+0
+Pb5F(PO4)3 = +5.000Pb+2     -6.000H+       +1.000F-       +3.000H2(PO4)- 
+      log_k       -13.10            #74NRI
+      -analytic 	-13.10000E+0   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
 
 Pyromorphite-OH
-Pb5(OH)(PO4)3     = 5.000Pb+2     - 7.000H+     + 3.000H2(PO4)-     + 1.000H2O
-     log_k    -4.150     #74NRI
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic -4.15E+0 0E+0 0E+0 0E+0 0E+0
+Pb5(OH)(PO4)3 = +5.000Pb+2     -7.000H+       +3.000H2(PO4)- +1.000H2O      
+      log_k       -4.15             #74NRI
+      -analytic 	-41.50000E-1   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
 
 Pyrophyllite
-Al2Si4O10(OH)2     = 2.000Al+3     - 6.000H+     + 4.000H4(SiO4)     - 4.000H2O
-     log_k    -0.420     
-     delta_h -138.256    #kJ/mol        
-     # Enthalpy of formation:           -5640        #kJ/mol        #95ROB/HEM
-     -analytic -2.46414E+1 0E+0 7.2216E+3 0E+0 0E+0
+Al2Si4O10(OH)2 = +2.000Al+3     -6.000H+       +4.000H4(SiO4) -4.000H2O      
+      log_k       -0.44             
+      delta_h     -138.256  #kJ/mol 
+#     Enthalpy of formation: -5640.000 kJ/mol  95ROB/HEM
+      -analytic 	-24.66141E+0   00.00000E+0    72.21614E+2    00.00000E+0    00.00000E+0    
+      -Vm       128.100
 
 Pyrrhotite
-Fe0.87S     = 0.870Fe+2     - 0.740H+     + 1.000HS-     - 0.130H2O     + 0.065O2
-     log_k   -11.179     
-     delta_h  38.819     #kJ/mol        
-     # Enthalpy of formation:           -97.5        #kJ/mol        #95ROB/HEM
-     -analytic -4.37788E+0 0E+0 -2.02766E+3 0E+0 0E+0
+Fe0.87S = +0.870Fe+2     -1.000H+       -0.260e-       +1.000HS-      
+      log_k       -5.32             
+      delta_h     +0.673    #kJ/mol 
+#     Enthalpy of formation: -95.530   kJ/mol  20LEM/PAL
+      -analytic 	-52.02095E-1   00.00000E+0    -35.15324E+0   00.00000E+0    00.00000E+0    
+      -Vm       18.200
 
 Quartz
-SiO2     = 1.000H4(SiO4)     - 2.000H2O
-     log_k    -3.740     
-     delta_h  21.166     #kJ/mol        
-     # Enthalpy of formation:           -910.7        #kJ/mol        #82RIC/BOT
-     -analytic -3.18814E-2 0E+0 -1.10558E+3 0E+0 0E+0
+SiO2 = +1.000H4(SiO4) -2.000H2O      
+      log_k       -3.74             
+      delta_h     +21.166   #kJ/mol 
+#     Enthalpy of formation: -910.700  kJ/mol  82RIC/BOT
+      -analytic 	-31.87597E-3   00.00000E+0    -11.05577E+2   00.00000E+0    00.00000E+0    
+      -Vm       22.690
 
 Ra(CO3)(s)
-Ra(CO3)     = 1.000Ra+2     + 1.000CO3-2
-     log_k    -8.300     #85LAN/RIE
-     delta_h  13.390     #kJ/mol        
-     # Enthalpy of formation:           -1216.646        #kJ/mol        
-     -analytic -5.95418E+0 0E+0 -6.99407E+2 0E+0 0E+0
-
-Ra(NO3)2(s)
-Ra(NO3)2     = 1.000Ra+2     + 2.000NO3-
-     log_k    -2.210     
-     delta_h  49.980     #kJ/mol        
-     # Enthalpy of formation:           -991.706        #kJ/mol        
-     -analytic 6.54611E+0 0E+0 -2.61063E+3 0E+0 0E+0
-
-Ra(OH)2(s)
-Ra(OH)2     = - 2.000H+     + 1.000Ra+2     + 2.000H2O
-     log_k    30.990     
-     delta_h -149.763    #kJ/mol        
-     # Enthalpy of formation:           -949.923        #kJ/mol        
-     -analytic 4.75269E+0 0E+0 7.82265E+3 0E+0 0E+0
-
-Ra(SO4)(s)
-Ra(SO4)     = 1.000Ra+2     + 1.000SO4-2
-     log_k   -10.260     #99SCH, 85LAN/RIE
-     delta_h  38.910     #kJ/mol        
-     # Enthalpy of formation:           -1476.275        #kJ/mol        
-     -analytic -3.44327E+0 0E+0 -2.03241E+3 0E+0 0E+0
+Ra(CO3) = +1.000Ra+2     +1.000CO3-2    
+      log_k       -8.30             #85LAN/RIE; Uncertainty estimated by analogy with Sr(CO3)(s).
+      delta_h     +13.640   #kJ/mol 
+#     Enthalpy of formation: -1216.896 kJ/mol  
+      -analytic 	-59.10375E-1   00.00000E+0    -71.24668E+1   00.00000E+0    00.00000E+0    
 
 Ra(cr)
-Ra     = 1.000Ra+2     + 1.000H2O     - 2.000H+     - 0.500O2
-     log_k   141.430     
-     delta_h -807.788    #kJ/mol        
-     # Enthalpy of formation:           0        #kJ/mol        #82WAG/EVA
-     -analytic -8.81751E-2 0E+0 4.21936E+4 0E+0 0E+0
+Ra = +1.000Ra+2     +2.000e-       
+      log_k       +98.44            
+      delta_h     -528.025  #kJ/mol 
+#     Enthalpy of formation: +0.000    kJ/mol  82WAG/EVA
+      -analytic 	59.33991E-1    00.00000E+0    27.58067E+3    00.00000E+0    00.00000E+0    
+
+Ra(NO3)2(s)
+Ra(NO3)2 = +1.000Ra+2     +2.000NO3-     
+      log_k       -2.21             
+      delta_h     +49.981   #kJ/mol 
+#     Enthalpy of formation: -991.706  kJ/mol  
+      -analytic 	65.46295E-1    00.00000E+0    -26.10689E+2   00.00000E+0    00.00000E+0    
+
+Ra(OH)2(s)
+Ra(OH)2 = -2.000H+       +1.000Ra+2     +2.000H2O      
+      log_k       +30.99            
+      delta_h     -149.762  #kJ/mol 
+#     Enthalpy of formation: -949.923  kJ/mol  
+      -analytic 	47.52824E-1    00.00000E+0    78.22614E+2    00.00000E+0    00.00000E+0    
+
+Ra(SO4)(s)
+Ra(SO4) = +1.000Ra+2     +1.000SO4-2    
+      log_k       -10.26            #99SCH, 85LAN/RIE
+      delta_h     +39.014   #kJ/mol 
+#     Enthalpy of formation: -1476.379 kJ/mol  
+      -analytic 	-34.25041E-1   00.00000E+0    -20.37843E+2   00.00000E+0    00.00000E+0    
 
 RaCl2:2H2O(s)
-RaCl2:2H2O     = 1.000Ra+2     + 2.000Cl-     + 2.000H2O
-     log_k    -0.730     
-     delta_h  32.220     #kJ/mol        
-     # Enthalpy of formation:           -1466.065        #kJ/mol        
-     -analytic 4.91469E+0 0E+0 -1.68297E+3 0E+0 0E+0
+RaCl2:2H2O = +1.000Ra+2     +2.000Cl-      +2.000H2O      
+      log_k       -0.73             
+      delta_h     +32.221   #kJ/mol 
+#     Enthalpy of formation: -1466.065 kJ/mol  
+      -analytic 	49.14877E-1    00.00000E+0    -16.83020E+2   00.00000E+0    00.00000E+0    
 
-Rb(s)
-Rb     = 1.000Rb+     + 0.500H2O     - 1.000H+     - 0.250O2
-     log_k    71.255     
-     delta_h -391.002    #kJ/mol        
-     # Enthalpy of formation:           0        #kJ/mol        #92GRE/FUG
-     -analytic 2.75458E+0 0E+0 2.04234E+4 0E+0 0E+0
+Rb(cr)
+Rb = +1.000e-       +1.000Rb+      
+      log_k       +49.76            
+      delta_h     -251.120  #kJ/mol 
+#     Enthalpy of formation: +0.000    kJ/mol  92GRE/FUG
+      -analytic 	57.65664E-1    00.00000E+0    13.11691E+3    00.00000E+0    00.00000E+0    
 
 Rb2MoO4(s)
-Rb2MoO4     = 1.000MoO4-2     + 2.000Rb+
-     log_k     3.100     
-     delta_h  -5.391     #kJ/mol        
-     # Enthalpy of formation:           -1493.849        #kJ/mol        
-     -analytic 2.15554E+0 0E+0 2.81591E+2 0E+0 0E+0
+Rb2MoO4 = +1.000MoO4-2   +2.000Rb+      
+      log_k       +3.10             
+      delta_h     -5.315    #kJ/mol 
+#     Enthalpy of formation: -1493.925 kJ/mol  
+      -analytic 	21.68852E-1    00.00000E+0    27.76218E+1    00.00000E+0    00.00000E+0    
 
 Realgar
-AsS     = 4.000H+     + 1.000HS-     + 1.000AsO4-3     - 2.500H2O     - 0.750O2
-     log_k    -2.575     
-     delta_h -109.359    #kJ/mol        
-     # Enthalpy of formation:           -71.406        #kJ/mol        
-     -analytic -2.17338E+1 0E+0 5.71218E+3 0E+0 0E+0
+AsS = +7.000H+       +3.000e-       +1.000HS-      +1.000AsO4-3   -4.000H2O      
+      log_k       -67.06            
+      delta_h     +310.285  #kJ/mol 
+#     Enthalpy of formation: -71.406   kJ/mol  
+      -analytic 	-12.70040E+0   00.00000E+0    -16.20731E+3   00.00000E+0    00.00000E+0    
 
 Rhodochrosite
-Mn(CO3)     = 1.000Mn+2     + 1.000CO3-2
-     log_k   -11.130     #92PEA/BER
-     delta_h  -5.899     #kJ/mol        
-     # Enthalpy of formation:           -890.081        #kJ/mol        
-     -analytic -1.21635E+1 0E+0 3.08126E+2 0E+0 0E+0
+Mn(CO3) = +1.000Mn+2     +1.000CO3-2    
+      log_k       -11.13            #92PEA/BER
+      delta_h     -5.899    #kJ/mol 92PEA/BER
+#     Enthalpy of formation: -890.131  kJ/mol  
+      -analytic 	-12.16346E+0   00.00000E+0    30.81262E+1    00.00000E+0    00.00000E+0    
 
 Rhodochrosite(syn)
-Mn(CO3)     = 1.000Mn+2     + 1.000CO3-2
-     log_k   -10.520     
-     delta_h  -6.792     #kJ/mol        
-     # Enthalpy of formation:           -889.188        #kJ/mol        #92JOH
-     -analytic -1.17099E+1 0E+0 3.5477E+2 0E+0 0E+0
+Mn(CO3) = +1.000Mn+2     +1.000CO3-2    
+      log_k       -10.49            
+      delta_h     -6.842    #kJ/mol 
+#     Enthalpy of formation: -889.188  kJ/mol  92JOH
+      -analytic 	-11.68867E+0   00.00000E+0    35.73825E+1    00.00000E+0    00.00000E+0    
 
 Ripidolite_Cca-2
-(Mg2.964Fe1.712Fe0.215Al1.116Ca0.011)(Si2.633Al1.367)O10(OH)8     = 0.011Ca+2     + 2.964Mg+2     + 0.215Fe+3     + 1.712Fe+2     + 2.483Al+3     - 17.468H+     + 2.633H4(SiO4)     + 7.468H2O
-     log_k    61.350     
-     delta_h -633.385    #kJ/mol        
-     # Enthalpy of formation:           -8240.14        #kJ/mol        #13BLA/GAI2
-     -analytic -4.96141E+1 0E+0 3.3084E+4 0E+0 0E+0
+(Mg2.964Fe1.712Fe0.215Al1.116Ca0.011)(Si2.633Al1.367)O10(OH)8 = +0.011Ca+2     +2.964Mg+2     +0.215Fe+3     +1.712Fe+2     +2.483Al+3     -17.468H+      +2.633H4(SiO4) +7.468H2O      
+      log_k       +61.35            
+      delta_h     -634.118  #kJ/mol 
+#     Enthalpy of formation: -8240.140 kJ/mol  13BLA/GAI2
+      -analytic 	-49.74270E+0   00.00000E+0    33.12229E+3    00.00000E+0    00.00000E+0    
+      -Vm       211.830
 
 Romarchite
-SnO     = 1.000Sn+2     - 2.000H+     + 1.000H2O
-     log_k     1.590     
-     delta_h  -11.207    #kJ/mol        
-     # Enthalpy of formation:           -284.24        #kJ/mol        #12GAM/GAJ
-     -analytic -3.73379E-1 0E+0 5.85382E+2 0E+0 0E+0
+SnO = +1.000Sn+2     -2.000H+       +1.000H2O      
+      log_k       +1.59             
+      delta_h     -11.207   #kJ/mol 
+#     Enthalpy of formation: -284.240  kJ/mol  12GAM/GAJ
+      -analytic 	-37.33821E-2   00.00000E+0    58.53824E+1    00.00000E+0    00.00000E+0    
 
 Rutherfordine
-(UO2)(CO3)     = 1.000UO2+2     + 1.000CO3-2
-     log_k   -14.760     #03GUI/FAN
-     delta_h  -2.929     #kJ/mol        
-     # Enthalpy of formation:           -1691.301        #kJ/mol        
-     -analytic -1.52731E+1 0E+0 1.52992E+2 0E+0 0E+0
+(UO2)(CO3) = +1.000UO2+2    +1.000CO3-2    
+      log_k       -14.76            #03GUI/FAN
+      delta_h     -2.929    #kJ/mol 
+#     Enthalpy of formation: -1691.302 kJ/mol  
+      -analytic 	-15.27314E+0   00.00000E+0    15.29923E+1    00.00000E+0    00.00000E+0    
 
 S(cr)
-S     = 1.000H+     + 1.000HS-     - 1.000H2O     + 0.500O2
-     log_k   -45.130     
-     delta_h  263.463    #kJ/mol        
-     # Enthalpy of formation:           0        #kJ/mol        #89COX/WAG
-     -analytic 1.02667E+0 0E+0 -1.37616E+4 0E+0 0E+0
+S = -1.000H+       -2.000e-       +1.000HS-      
+      log_k       -2.14             
+      delta_h     -16.300   #kJ/mol 
+#     Enthalpy of formation: +0.000    kJ/mol  89COX/WAG
+      -analytic 	-49.95637E-1   00.00000E+0    85.14083E+1    00.00000E+0    00.00000E+0    
 
 Sacchite
-MnCl2      = 1.000Mn+2     + 2.000Cl-
-     log_k     8.770     #96FAL/REA
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 8.77E+0 0E+0 0E+0 0E+0 0E+0
+MnCl2  = +1.000Mn+2     +2.000Cl-      
+      log_k       +8.77             #96FAL/REA
+      -analytic 	87.70000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
 
 Sanidine
-KAlSi3O8     = 1.000K+     + 1.000Al+3     - 4.000H+     + 3.000H4(SiO4)     - 4.000H2O
-     log_k     0.580     
-     delta_h  -65.073    #kJ/mol        
-     # Enthalpy of formation:           -3965.73        #kJ/mol        #99ARN/STE
-     -analytic -1.08203E+1 0E+0 3.39899E+3 0E+0 0E+0
-
-Saponite-Ca
-Ca0.17Mg3Al0.34Si3.66O10(OH)2     = 0.170Ca+2     + 3.000Mg+2     + 0.340Al+3     - 7.360H+     + 3.660H4(SiO4)     - 2.640H2O
-     log_k    29.340     
-     delta_h -271.305    #kJ/mol        
-     # Enthalpy of formation:           -5998.44        #kJ/mol        #15BLA/VIE
-     -analytic -1.81905E+1 0E+0 1.41712E+4 0E+0 0E+0
-
-Saponite-FeCa
-Ca0.17Mg2FeAl0.34Si3.66O10(OH)2     = 0.170Ca+2     + 2.000Mg+2     + 1.000Fe+2     + 0.340Al+3     - 7.360H+     + 3.660H4(SiO4)     - 2.640H2O
-     log_k    26.550     
-     delta_h -259.175    #kJ/mol        
-     # Enthalpy of formation:           -5633.57        #kJ/mol        #15BLA/VIE
-     -analytic -1.88554E+1 0E+0 1.35376E+4 0E+0 0E+0
-
-Saponite-FeK
-K0.34Mg2FeAl0.34Si3.66O10(OH)2     = 2.000Mg+2     + 0.340K+     + 1.000Fe+2     + 0.340Al+3     - 7.360H+     + 3.660H4(SiO4)     - 2.640H2O
-     log_k    25.380     
-     delta_h -240.632    #kJ/mol        
-     # Enthalpy of formation:           -5645.53        #kJ/mol        #15BLA/VIE
-     -analytic -1.67769E+1 0E+0 1.25691E+4 0E+0 0E+0
-
-Saponite-FeMg
-Mg0.17Mg2FeAl0.34Si3.66O10(OH)2     = 2.170Mg+2     + 1.000Fe+2     + 0.340Al+3     - 7.360H+     + 3.660H4(SiO4)     - 2.640H2O
-     log_k    26.000     
-     delta_h -260.345    #kJ/mol        
-     # Enthalpy of formation:           -5619.48        #kJ/mol        #15BLA/VIE
-     -analytic -1.96104E+1 0E+0 1.35987E+4 0E+0 0E+0
-
-Saponite-FeNa
-Na0.34Mg2FeAl0.34Si3.66O10(OH)2     = 2.000Mg+2     + 0.340Na+     + 1.000Fe+2     + 0.340Al+3     - 7.360H+     + 3.660H4(SiO4)     - 2.640H2O
-     log_k    25.700     
-     delta_h -248.260    #kJ/mol        
-     # Enthalpy of formation:           -5633.89        #kJ/mol        #15BLA/VIE
-     -analytic -1.77932E+1 0E+0 1.29675E+4 0E+0 0E+0
-
-Saponite-K
-K0.34Mg3Al0.34Si3.66O10(OH)2     = 3.000Mg+2     + 0.340K+     + 0.340Al+3     - 7.360H+     + 3.660H4(SiO4)     - 2.640H2O
-     log_k    28.170     
-     delta_h -252.772    #kJ/mol        
-     # Enthalpy of formation:           -6010.39        #kJ/mol        #15BLA/VIE
-     -analytic -1.61137E+1 0E+0 1.32032E+4 0E+0 0E+0
-
-Saponite-Mg
-Mg0.17Mg3Al0.34Si3.66O10(OH)2     = 3.170Mg+2     + 0.340Al+3     - 7.360H+     + 3.660H4(SiO4)     - 2.640H2O
-     log_k    28.790     
-     delta_h -272.485    #kJ/mol        
-     # Enthalpy of formation:           -5984.34        #kJ/mol        #15BLA/VIE
-     -analytic -1.89473E+1 0E+0 1.42329E+4 0E+0 0E+0
-
-Saponite-Na
-Na0.34Mg3Al0.34Si3.66O10(OH)2     = 3.000Mg+2     + 0.340Na+     + 0.340Al+3     - 7.360H+     + 3.660H4(SiO4)     - 2.640H2O
-     log_k    28.670     
-     delta_h -261.390    #kJ/mol        
-     # Enthalpy of formation:           -5997.76        #kJ/mol        #15BLA/VIE
-     -analytic -1.71235E+1 0E+0 1.36533E+4 0E+0 0E+0
+KAlSi3O8 = +1.000K+       +1.000Al+3     -4.000H+       +3.000H4(SiO4) -4.000H2O      
+      log_k       +0.58             
+      delta_h     -65.072   #kJ/mol 
+#     Enthalpy of formation: -3965.730 kJ/mol  99ARN/STE
+      -analytic 	-10.82013E+0   00.00000E+0    33.98947E+2    00.00000E+0    00.00000E+0    
 
 Saponite_SapCa
-(Na0.394K0.021Ca0.038)(Si3.569Al0.397)(Mg2.949Fe0.034Fe0.021)O10(OH)2     = 0.038Ca+2     + 2.949Mg+2     + 0.021K+     + 0.394Na+     + 0.034Fe+3     + 0.021Fe+2     + 0.397Al+3     - 7.724H+     + 3.569H4(SiO4)     - 2.276H2O
-     log_k    31.470     
-     delta_h -285.499    #kJ/mol        
-     # Enthalpy of formation:           -5994.06        #kJ/mol        #13GAI/BLA
-     -analytic -1.85472E+1 0E+0 1.49126E+4 0E+0 0E+0
+(Na0.394K0.021Ca0.038)(Si3.569Al0.397)(Mg2.949Fe0.034Fe0.021)O10(OH)2 = +0.038Ca+2     +2.949Mg+2     +0.021K+       +0.394Na+      +0.034Fe+3     +0.021Fe+2     +0.397Al+3     -7.724H+       +3.569H4(SiO4) -2.276H2O      
+      log_k       +31.45            
+      delta_h     -285.541  #kJ/mol 
+#     Enthalpy of formation: -5994.060 kJ/mol  13GAI/BLA
+      -analytic 	-18.57464E+0   00.00000E+0    14.91485E+3    00.00000E+0    00.00000E+0    
+      -Vm       141.660
 
 Saponite_SapCa(4.151H2O)
-(Na0.394K0.021Ca0.038)(Si3.569Al0.397)(Mg2.949Fe0.034Fe0.021)O10(OH)2:4.151H2O     = 0.038Ca+2     + 2.949Mg+2     + 0.021K+     + 0.394Na+     + 0.034Fe+3     + 0.021Fe+2     + 0.397Al+3     - 7.724H+     + 3.569H4(SiO4)     + 1.875H2O
-     log_k    28.300     
-     delta_h -255.590    #kJ/mol        
-     # Enthalpy of formation:           -7210.45        #kJ/mol        #09GAI
-     -analytic -1.64774E+1 0E+0 1.33504E+4 0E+0 0E+0
+(Na0.394K0.021Ca0.038)(Si3.569Al0.397)(Mg2.949Fe0.034Fe0.021)O10(OH)2:4.151H2O = +0.038Ca+2     +2.949Mg+2     +0.021K+       +0.394Na+      +0.034Fe+3     +0.021Fe+2     +0.397Al+3     -7.724H+       +3.569H4(SiO4) +1.875H2O      
+      log_k       +28.27            
+      delta_h     -255.631  #kJ/mol 
+#     Enthalpy of formation: -7210.450 kJ/mol  09GAI
+      -analytic 	-16.51463E+0   00.00000E+0    13.35254E+3    00.00000E+0    00.00000E+0    
+      -Vm       216.670
+
+Saponite-Ca
+Ca0.17Mg3Al0.34Si3.66O10(OH)2 = +0.170Ca+2     +3.000Mg+2     +0.340Al+3     -7.360H+       +3.660H4(SiO4) -2.640H2O      
+      log_k       +29.34            
+      delta_h     -271.305  #kJ/mol 
+#     Enthalpy of formation: -5998.440 kJ/mol  15BLA/VIE
+      -analytic 	-18.19060E+0   00.00000E+0    14.17125E+3    00.00000E+0    00.00000E+0    
+      -Vm       142.570
+
+Saponite-FeCa
+Ca0.17Mg2FeAl0.34Si3.66O10(OH)2 = +0.170Ca+2     +2.000Mg+2     +1.000Fe+2     +0.340Al+3     -7.360H+       +3.660H4(SiO4) -2.640H2O      
+      log_k       +24.48            
+      delta_h     -259.470  #kJ/mol 
+#     Enthalpy of formation: -5633.570 kJ/mol  15BLA/VIE
+      -analytic 	-20.97719E+0   00.00000E+0    13.55306E+3    00.00000E+0    00.00000E+0    
+      -Vm       145.150
+
+Saponite-FeK
+K0.34Mg2FeAl0.34Si3.66O10(OH)2 = +2.000Mg+2     +0.340K+       +1.000Fe+2     +0.340Al+3     -7.360H+       +3.660H4(SiO4) -2.640H2O      
+      log_k       +25.40            
+      delta_h     -240.927  #kJ/mol 
+#     Enthalpy of formation: -5645.530 kJ/mol  15BLA/VIE
+      -analytic 	-16.80860E+0   00.00000E+0    12.58449E+3    00.00000E+0    00.00000E+0    
+      -Vm       144.270
+
+Saponite-FeMg
+Mg0.17Mg2FeAl0.34Si3.66O10(OH)2 = +2.170Mg+2     +1.000Fe+2     +0.340Al+3     -7.360H+       +3.660H4(SiO4) -2.640H2O      
+      log_k       +26.03            
+      delta_h     -260.640  #kJ/mol 
+#     Enthalpy of formation: -5619.480 kJ/mol  15BLA/VIE
+      -analytic 	-19.63217E+0   00.00000E+0    13.61418E+3    00.00000E+0    00.00000E+0    
+      -Vm       141.160
+
+Saponite-FeNa
+Na0.34Mg2FeAl0.34Si3.66O10(OH)2 = +2.000Mg+2     +0.340Na+      +1.000Fe+2     +0.340Al+3     -7.360H+       +3.660H4(SiO4) -2.640H2O      
+      log_k       +25.73            
+      delta_h     -248.555  #kJ/mol 
+#     Enthalpy of formation: -5633.890 kJ/mol  15BLA/VIE
+      -analytic 	-17.81497E+0   00.00000E+0    12.98293E+3    00.00000E+0    00.00000E+0    
+      -Vm       143.540
+
+Saponite-K
+K0.34Mg3Al0.34Si3.66O10(OH)2 = +3.000Mg+2     +0.340K+       +0.340Al+3     -7.360H+       +3.660H4(SiO4) -2.640H2O      
+      log_k       +28.17            
+      delta_h     -252.772  #kJ/mol 
+#     Enthalpy of formation: -6010.390 kJ/mol  15BLA/VIE
+      -analytic 	-16.11375E+0   00.00000E+0    13.20320E+3    00.00000E+0    00.00000E+0    
+      -Vm       141.690
+
+Saponite-Mg
+Mg0.17Mg3Al0.34Si3.66O10(OH)2 = +3.170Mg+2     +0.340Al+3     -7.360H+       +3.660H4(SiO4) -2.640H2O      
+      log_k       +28.79            
+      delta_h     -272.485  #kJ/mol 
+#     Enthalpy of formation: -5984.340 kJ/mol  15BLA/VIE
+      -analytic 	-18.94732E+0   00.00000E+0    14.23288E+3    00.00000E+0    00.00000E+0    
+      -Vm       138.580
+
+Saponite-Na
+Na0.34Mg3Al0.34Si3.66O10(OH)2 = +3.000Mg+2     +0.340Na+      +0.340Al+3     -7.360H+       +3.660H4(SiO4) -2.640H2O      
+      log_k       +28.67            
+      delta_h     -261.390  #kJ/mol 
+#     Enthalpy of formation: -5997.760 kJ/mol  15BLA/VIE
+      -analytic 	-17.12356E+0   00.00000E+0    13.65335E+3    00.00000E+0    00.00000E+0    
+      -Vm       140.960
 
 Sb(cr)
-Sb     = 1.000Sb(OH)3     - 1.500H2O     - 0.750O2
-     log_k    52.815     
-     delta_h -336.045    #kJ/mol        
-     # Enthalpy of formation:           0        #kJ/mol        
-     -analytic -6.05738E+0 0E+0 1.75528E+4 0E+0 0E+0
+Sb = +3.000H+       +3.000e-       +1.000Sb(OH)3  -3.000H2O      
+      log_k       -11.67            
+      delta_h     +83.597   #kJ/mol 
+#     Enthalpy of formation: +0.000    kJ/mol  98KON/VAN
+      -analytic 	29.75566E-1    00.00000E+0    -43.66575E+2   00.00000E+0    00.00000E+0    
 
 Sb2O5(s)
-Sb2O5     = 2.000Sb(OH)5     - 5.000H2O
-     log_k    -7.400     #48TOU/MOU in 76BAE/MES
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic -7.4E+0 0E+0 0E+0 0E+0 0E+0
+Sb2O5 = +2.000Sb(OH)5  -5.000H2O      
+      log_k       -7.40             #48TOU/MOU in 76BAE/MES
+      -analytic 	-74.00000E-1   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
 
-Schoepite
-UO3:2H2O     = 1.000UO2+2     - 2.000H+     + 3.000H2O
-     log_k     5.960     #91SAN/BRU
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 5.96E+0 0E+0 0E+0 0E+0 0E+0
-
-Schoepite(des)
-UO3:0.9H2O     = 1.000UO2+2     - 2.000H+     + 1.900H2O
-     log_k     5.000     
-     delta_h  -55.777    #kJ/mol        
-     # Enthalpy of formation:           -1506.3        #kJ/mol        #92GRE/FUG
-     -analytic -4.7717E+0 0E+0 2.91343E+3 0E+0 0E+0
+Schwertmannite(cr)
+Fe8O8(OH)6SO4 = +8.000Fe+3     -22.000H+      +1.000SO4-2    +14.000H2O     
+      log_k       +8.72             
+      -analytic 	87.20000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
 
 Scolecite
-CaAl2Si3O10:3H2O     = 1.000Ca+2     + 2.000Al+3     - 8.000H+     + 3.000H4(SiO4)     + 1.000H2O
-     log_k    16.650     
-     delta_h -240.212    #kJ/mol        
-     # Enthalpy of formation:           -6049        #kJ/mol        #83JOH/FLO
-     -analytic -2.54333E+1 0E+0 1.25471E+4 0E+0 0E+0
+CaAl2Si3O10:3H2O = +1.000Ca+2     +2.000Al+3     -8.000H+       +3.000H4(SiO4) +1.000H2O      
+      log_k       +16.63            
+      delta_h     -240.212  #kJ/mol 
+#     Enthalpy of formation: -6049.000 kJ/mol  83JOH/FLO
+      -analytic 	-25.45334E+0   00.00000E+0    12.54715E+3    00.00000E+0    00.00000E+0    
+      -Vm       172.300
 
 Se(s)
-Se     = 1.000H+     + 1.000HSe-     - 1.000H2O     + 0.500O2
-     log_k   -50.610     
-     delta_h  294.063    #kJ/mol        
-     # Enthalpy of formation:           0        #kJ/mol        #92GRE/FUG
-     -analytic 9.07551E-1 0E+0 -1.536E+4 0E+0 0E+0
+Se = -1.000H+       -2.000e-       +1.000HSe-     
+      log_k       -7.62             
+      delta_h     +14.300   #kJ/mol 
+#     Enthalpy of formation: +0.000    kJ/mol  92GRE/FUG
+      -analytic 	-51.14748E-1   00.00000E+0    -74.69410E+1   00.00000E+0    00.00000E+0    
 
 Se3U(cr)
-Se3U     = 1.000UO2+2     + 1.000H+     + 3.000HSe-     - 2.000H2O
-     log_k   -18.270     
-     delta_h  47.560     #kJ/mol        
-     # Enthalpy of formation:           -452        #kJ/mol        #92GRE/FUG
-     -analytic -9.93786E+0 0E+0 -2.48423E+3 0E+0 0E+0
+Se3U = +1.000UO2+2    +1.000H+       +3.000HSe-     -2.000H2O      
+      log_k       -18.27            
+      delta_h     +47.560   #kJ/mol 
+#     Enthalpy of formation: -452.000  kJ/mol  92GRE/FUG
+      -analytic 	-99.37846E-1   00.00000E+0    -24.84232E+2   00.00000E+0    00.00000E+0    
 
 SeO3(cr)
-SeO3     = 2.000H+     + 1.000SeO4-2     - 1.000H2O
-     log_k    20.360     
-     delta_h -154.570    #kJ/mol        
-     # Enthalpy of formation:           -163.1        #kJ/mol        #05OLI/NOL
-     -analytic -6.71946E+0 0E+0 8.07374E+3 0E+0 0E+0
+SeO3 = +2.000H+       +1.000SeO4-2   -1.000H2O      
+      log_k       +20.36            
+      delta_h     -154.570  #kJ/mol 
+#     Enthalpy of formation: -163.100  kJ/mol  05OLI/NOL
+      -analytic 	-67.19502E-1   00.00000E+0    80.73753E+2    00.00000E+0    00.00000E+0    
 
 SeU(cr)
-SeU     = 1.000U+4     - 3.000H+     + 1.000HSe-     + 1.000H2O     - 0.500O2
-     log_k    80.330     
-     delta_h -584.663    #kJ/mol        
-     # Enthalpy of formation:           -272        #kJ/mol        #05OLI/NOL
-     -analytic -2.20984E+1 0E+0 3.0539E+4 0E+0 0E+0
+SeU = +1.000U+4      -1.000H+       +2.000e-       +1.000HSe-     
+      log_k       +37.34            
+      delta_h     -304.900  #kJ/mol 
+#     Enthalpy of formation: -272.000  kJ/mol  05OLI/NOL
+      -analytic 	-16.07619E+0   00.00000E+0    15.92604E+3    00.00000E+0    00.00000E+0    
 
 Si(cr)
-Si     = 1.000H4(SiO4)     - 2.000H2O     - 1.000O2
-     log_k   149.170     
-     delta_h -877.400    #kJ/mol        
-     # Enthalpy of formation:           0        #kJ/mol        #89COX/WAG
-     -analytic -4.54366E+0 0E+0 4.58297E+4 0E+0 0E+0
-
-SiO2(am)
-SiO2     = 1.000H4(SiO4)     - 2.000H2O
-     log_k    -2.710     #00GUN/ARN
-     delta_h  13.522     #kJ/mol        
-     # Enthalpy of formation:           -903.056        #kJ/mol        
-     -analytic -3.41051E-1 0E+0 -7.06302E+2 0E+0 0E+0
+Si = +4.000H+       +4.000e-       +1.000H4(SiO4) -4.000H2O      
+      log_k       +63.19            
+      delta_h     -317.874  #kJ/mol 
+#     Enthalpy of formation: +0.000    kJ/mol  89COX/WAG
+      -analytic 	75.00866E-1    00.00000E+0    16.60372E+3    00.00000E+0    00.00000E+0    
 
 Siderite
-Fe(CO3)     = 1.000Fe+2     + 1.000CO3-2
-     log_k   -10.800     #92BRU/WER
-     delta_h  -12.012    #kJ/mol        
-     # Enthalpy of formation:           -753.218        #kJ/mol        
-     -analytic -1.29044E+1 0E+0 6.2743E+2 0E+0 0E+0
+Fe(CO3) = +1.000Fe+2     +1.000CO3-2    
+      log_k       -10.68            
+      delta_h     -12.916   #kJ/mol 
+#     Enthalpy of formation: -752.609  kJ/mol  13LEM/BER
+      -analytic 	-12.94279E+0   00.00000E+0    67.46497E+1    00.00000E+0    00.00000E+0    
+      -Vm       29.380
 
 Siderophyllite
-KFe2Al3Si2O10(OH)2     = 1.000K+     + 2.000Fe+2     + 3.000Al+3     - 14.000H+     + 2.000H4(SiO4)     + 4.000H2O
-     log_k    40.570     
-     delta_h -484.778    #kJ/mol        
-     # Enthalpy of formation:           -5628.27        #kJ/mol        #90HOL/POW
-     -analytic -4.43593E+1 0E+0 2.53217E+4 0E+0 0E+0
+KFe2Al3Si2O10(OH)2 = +1.000K+       +2.000Fe+2     +3.000Al+3     -14.000H+      +2.000H4(SiO4) +4.000H2O      
+      log_k       +40.60            
+      delta_h     -485.368  #kJ/mol 
+#     Enthalpy of formation: -5628.270 kJ/mol  90HOL/POW
+      -analytic 	-44.43282E+0   00.00000E+0    25.35254E+3    00.00000E+0    00.00000E+0    
+      -Vm       150.630
 
-Sm(OH)3(am)
-Sm(OH)3     = 1.000Sm+3     - 3.000H+     + 3.000H2O
-     log_k    17.850     #98DIA/RAG
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 1.785E+1 0E+0 0E+0 0E+0 0E+0
-
-Sm(OH)3(s)
-Sm(OH)3     = 1.000Sm+3     - 3.000H+     + 3.000H2O
-     log_k    16.130     #98DIA/RAG
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 1.613E+1 0E+0 0E+0 0E+0 0E+0
+SiO2(am)
+SiO2 = +1.000H4(SiO4) -2.000H2O      
+      log_k       -2.71             #00GUN/ARN
+      delta_h     +13.522   #kJ/mol 
+#     Enthalpy of formation: -903.057  kJ/mol  
+      -analytic 	-34.10473E-2   00.00000E+0    -70.63033E+1   00.00000E+0    00.00000E+0    
+      -Vm       29.000
 
 Sm(cr)
-Sm     = 1.000Sm+3     + 1.500H2O     - 3.000H+     - 0.750O2
-     log_k   181.105     
-     delta_h -1110.844   #kJ/mol        
-     # Enthalpy of formation:           0        #kJ/mol        #79ROB/HEM
-     -analytic -1.35061E+1 0E+0 5.80233E+4 0E+0 0E+0
+Sm = +1.000Sm+3     +3.000e-       
+      log_k       +116.62           
+      delta_h     -691.198  #kJ/mol 
+#     Enthalpy of formation: +0.000    kJ/mol  79ROB/HEM
+      -analytic 	-44.72692E-1   00.00000E+0    36.10379E+3    00.00000E+0    00.00000E+0    
+
+Sm(OH)3(am)
+Sm(OH)3 = +1.000Sm+3     -3.000H+       +3.000H2O      
+      log_k       +17.85            #98DIA/RAG
+      -analytic 	17.85000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
+Sm(OH)3(s)
+Sm(OH)3 = +1.000Sm+3     -3.000H+       +3.000H2O      
+      log_k       +16.13            #98DIA/RAG
+      -analytic 	16.13000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
 
 Sm2(CO3)3(s)
-Sm2(CO3)3     = 2.000Sm+3     + 3.000CO3-2
-     log_k   -34.500     #95SPA/BRU
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic -3.45E+1 0E+0 0E+0 0E+0 0E+0
+Sm2(CO3)3 = +2.000Sm+3     +3.000CO3-2    
+      log_k       -34.50            #95SPA/BRU
+      -analytic 	-34.50000E+0   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
 
 Sm2(SO4)3(s)
-Sm2(SO4)3     = 2.000Sm+3     + 3.000SO4-2
-     log_k    -9.800     #95SPA/BRU
-     delta_h -211.318    #kJ/mol        
-     # Enthalpy of formation:           -3899.1        #kJ/mol        #82WAG/EVA
-     -analytic -4.68213E+1 0E+0 1.10379E+4 0E+0 0E+0
+Sm2(SO4)3 = +2.000Sm+3     +3.000SO4-2    
+      log_k       -9.80             #95SPA/BRU
+      delta_h     -211.316  #kJ/mol 
+#     Enthalpy of formation: -3899.100 kJ/mol  82WAG/EVA
+      -analytic 	-46.82097E+0   00.00000E+0    11.03780E+3    00.00000E+0    00.00000E+0    
 
 Sm2O3(s)
-Sm2O3     = 2.000Sm+3     - 6.000H+     + 3.000H2O
-     log_k    43.110     
-     delta_h -355.039    #kJ/mol        
-     # Enthalpy of formation:           -1884.849        #kJ/mol        
-     -analytic -1.90901E+1 0E+0 1.8545E+4 0E+0 0E+0
+Sm2O3 = +2.000Sm+3     -6.000H+       +3.000H2O      
+      log_k       +43.11            
+      delta_h     -355.036  #kJ/mol 
+#     Enthalpy of formation: -1884.849 kJ/mol  
+      -analytic 	-19.08964E+0   00.00000E+0    18.54482E+3    00.00000E+0    00.00000E+0    
 
 SmCl3:6H2O(s)
-SmCl3:6H2O     = 1.000Sm+3     + 3.000Cl-     + 6.000H2O
-     log_k     4.800     #96FAL/REA
-     delta_h  -38.311    #kJ/mol        
-     # Enthalpy of formation:           -2869.108        #kJ/mol        
-     -analytic -1.91179E+0 0E+0 2.00112E+3 0E+0 0E+0
+SmCl3:6H2O = +1.000Sm+3     +3.000Cl-      +6.000H2O      
+      log_k       +4.80             #96FAL/REA
+      delta_h     -38.319   #kJ/mol 
+#     Enthalpy of formation: -2869.096 kJ/mol  
+      -analytic 	-19.13201E-1   00.00000E+0    20.01541E+2    00.00000E+0    00.00000E+0    
 
-SmF3:0.5H2O(s)
-SmF3:0.5H2O     = 1.000Sm+3     + 3.000F-     + 0.500H2O
-     log_k   -17.500     #95SPA/BRU
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic -1.75E+1 0E+0 0E+0 0E+0 0E+0
+SmCO3OH(cr)
+SmOHCO3 = +1.000Sm+3     -1.000H+       +1.000CO3-2    +1.000H2O      
+      log_k       -10.23            
+      delta_h     -38.858   #kJ/mol 
+#     Enthalpy of formation: -1613.400 kJ/mol  05ROR/FUG
+      -analytic 	-17.03763E+0   00.00000E+0    20.29695E+2    00.00000E+0    00.00000E+0    
 
-SmOHCO3(cr)
-SmOHCO3     = 1.000Sm+3     - 1.000H+     + 1.000CO3-2     + 1.000H2O
-     log_k   -10.230     
-     delta_h  -38.859    #kJ/mol        
-     # Enthalpy of formation:           -1613.4        #kJ/mol        #05ROR/FUG
-     -analytic -1.70378E+1 0E+0 2.02974E+3 0E+0 0E+0
+SmCO3OH:0.5H2O(s)
+SmOHCO3:0.5H2O = +1.000Sm+3     -1.000H+       +1.000CO3-2    +1.500H2O      
+      log_k       -7.31             
+      delta_h     -51.073   #kJ/mol 
+#     Enthalpy of formation: -1744.100 kJ/mol  05ROR/FUG
+      -analytic 	-16.25761E+0   00.00000E+0    26.67729E+2    00.00000E+0    00.00000E+0    
 
-SmOHCO3:0.5H2O(cr)
-SmOHCO3:0.5H2O     = 1.000Sm+3     - 1.000H+     + 1.000CO3-2     + 1.500H2O
-     log_k    -7.310     
-     delta_h  -51.074    #kJ/mol        
-     # Enthalpy of formation:           -1744.1        #kJ/mol        #05ROR/FUG
-     -analytic -1.62578E+1 0E+0 2.66778E+3 0E+0 0E+0
-
-SmPO4:H2O(am)
-SmPO4:H2O     = 1.000Sm+3     - 2.000H+     + 1.000H2(PO4)-     + 1.000H2O
-     log_k    -5.000     #05CET/WOO
-     delta_h  -26.480    #kJ/mol        
-     # Enthalpy of formation:           -2253.149        #kJ/mol        #05CET/WOO
-     -analytic -9.63909E+0 0E+0 1.38314E+3 0E+0 0E+0
-
-SmPO4:H2O(cr)
-SmPO4:H2O     = 1.000Sm+3     - 2.000H+     + 1.000H2(PO4)-     + 1.000H2O
-     log_k    -6.670     #97LIU/BYR
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic -6.67E+0 0E+0 0E+0 0E+0 0E+0
-
-SmectiteMX80
-Na0.409K0.024Ca0.009(Si3.738Al0.262)(Al1.598Mg0.214Fe0.173Fe0.035)O10(OH)2     = 0.009Ca+2     + 0.214Mg+2     + 0.024K+     + 0.409Na+     + 0.173Fe+3     + 1.860Al+3     + 3.738H4(SiO4)     + 0.035Fe+2     - 2.952H2O     - 7.048H+
-     log_k     5.270     
-     delta_h -184.029    #kJ/mol        
-     # Enthalpy of formation:           -5656.37        #kJ/mol        #12GAI/BLA
-     -analytic -2.69704E+1 0E+0 9.61249E+3 0E+0 0E+0
+Smectite MX80
+Na0.409K0.024Ca0.009(Si3.738Al0.262)(Al1.598Mg0.214Fe0.173Fe0.035)O10(OH)2 = +0.009Ca+2     +0.214Mg+2     +0.024K+       +0.409Na+      +0.173Fe+3     +0.035Fe+2     +1.860Al+3     -7.048H+       +3.738H4(SiO4) -2.952H2O      
+      log_k       +5.26             
+      delta_h     -184.222  #kJ/mol 
+#     Enthalpy of formation: -5656.370 kJ/mol  12GAI/BLA
+      -analytic 	-27.01431E+0   00.00000E+0    96.22585E+2    00.00000E+0    00.00000E+0    
+      -Vm       134.920
 
 Smectite_MX80(3.989H2O)
-(Ca0.009Na0.409K0.024)(Si3.738Al0.262)(Al1.598Fe0.173Fe0.035Mg0.214)O10(OH)2:3.989H2O     = 0.009Ca+2     + 0.214Mg+2     + 0.024K+     + 0.409Na+     + 0.173Fe+3     + 0.035Fe+2     + 1.860Al+3     - 7.048H+     + 3.738H4(SiO4)     + 1.037H2O
-     log_k     1.780     
-     delta_h -157.245    #kJ/mol        
-     # Enthalpy of formation:           -6823.33        #kJ/mol        #12GAI/BLA
-     -analytic -2.57681E+1 0E+0 8.21347E+3 0E+0 0E+0
+(Ca0.009Na0.409K0.024)(Si3.738Al0.262)(Al1.598Fe0.173Fe0.035Mg0.214)O10(OH)2:3.989H2O = +0.009Ca+2     +0.214Mg+2     +0.024K+       +0.409Na+      +0.173Fe+3     +0.035Fe+2     +1.860Al+3     -7.048H+       +3.738H4(SiO4) +1.037H2O      
+      log_k       +1.75             
+      delta_h     -157.438  #kJ/mol 
+#     Enthalpy of formation: -6823.330 kJ/mol  12GAI/BLA
+      -analytic 	-25.83195E+0   00.00000E+0    82.23559E+2    00.00000E+0    00.00000E+0    
+      -Vm       207.000
 
 Smectite_MX80(5.189H2O)
-(Ca0.009Na0.409K0.024)(Si3.738Al0.262)(Al1.598Fe0.173Fe0.035Mg0.214)O10(OH)2:5.189H2O     = 0.009Ca+2     + 0.214Mg+2     + 0.024K+     + 0.409Na+     + 0.173Fe+3     + 0.035Fe+2     + 1.860Al+3     - 7.048H+     + 3.738H4(SiO4)     + 2.237H2O
-     log_k     1.440     
-     delta_h -149.152    #kJ/mol        
-     # Enthalpy of formation:           -7174.42        #kJ/mol        #12GAI/BLA
-     -analytic -2.46903E+1 0E+0 7.79074E+3 0E+0 0E+0
+(Ca0.009Na0.409K0.024)(Si3.738Al0.262)(Al1.598Fe0.173Fe0.035Mg0.214)O10(OH)2:5.189H2O = +0.009Ca+2     +0.214Mg+2     +0.024K+       +0.409Na+      +0.173Fe+3     +0.035Fe+2     +1.860Al+3     -7.048H+       +3.738H4(SiO4) +2.237H2O      
+      log_k       +1.41             
+      delta_h     -149.344  #kJ/mol 
+#     Enthalpy of formation: -7174.420 kJ/mol  12GAI/BLA
+      -analytic 	-24.75395E+0   00.00000E+0    78.00780E+2    00.00000E+0    00.00000E+0    
+      -Vm       228.690
+
+SmF3:0.5H2O(s)
+SmF3:0.5H2O = +1.000Sm+3     +3.000F-       +0.500H2O      
+      log_k       -17.50            #95SPA/BRU
+      -analytic 	-17.50000E+0   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
+SmPO4:H2O(am)
+SmPO4:H2O = +1.000Sm+3     -2.000H+       +1.000H2(PO4)- +1.000H2O      
+      log_k       -5.00             #05CET/WOO
+      delta_h     -26.479   #kJ/mol 
+#     Enthalpy of formation: -2253.149 kJ/mol  05CET/WOO
+      -analytic 	-96.38922E-1   00.00000E+0    13.83094E+2    00.00000E+0    00.00000E+0    
+
+SmPO4:H2O(cr)
+SmPO4:H2O = +1.000Sm+3     -2.000H+       +1.000H2(PO4)- +1.000H2O      
+      log_k       -6.67             #97LIU/BYR
+      -analytic 	-66.70000E-1   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
+Sn(cr,alfa)
+Sn = +1.000Sn+2     +2.000e-       
+      log_k       +4.82             
+      delta_h     -7.637    #kJ/mol 
+#     Enthalpy of formation: -1.980    kJ/mol  12GAM/GAJ
+      -analytic 	34.82055E-1    00.00000E+0    39.89083E+1    00.00000E+0    00.00000E+0    
+
+Sn(cr,beta)
+Sn = +1.000Sn+2     +2.000e-       
+      log_k       +4.80             
+      delta_h     -9.617    #kJ/mol 
+#     Enthalpy of formation: +0.000    kJ/mol  89COX/WAG
+      -analytic 	31.15174E-1    00.00000E+0    50.23309E+1    00.00000E+0    00.00000E+0    
 
 Sn(OH)4(s)
-Sn(OH)4     = 1.000Sn+4     - 4.000H+     + 4.000H2O
-     log_k    -1.280     #70BAR/KLI in 01SEB/POT
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic -1.28E+0 0E+0 0E+0 0E+0 0E+0
+Sn(OH)4 = +1.000Sn+4     -4.000H+       +4.000H2O      
+      log_k       -1.28             #70BAR/KLI in 01SEB/POT; Uncertainty to cover available data.
+      -analytic 	-12.80000E-1   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
 
 Sn(OH)Cl(s)
-Sn(OH)Cl     = 1.000Sn+2     - 1.000H+     + 1.000Cl-     + 1.000H2O
-     log_k    -2.420     #30RAN/MUR recalculated in 99LOT/OCH
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic -2.42E+0 0E+0 0E+0 0E+0 0E+0
-
-Sn(cr)(alfa)
-Sn     = 1.000Sn+2     + 1.000H2O     - 2.000H+     - 0.500O2
-     log_k    47.810     
-     delta_h -287.400    #kJ/mol        
-     # Enthalpy of formation:           -1.98        #kJ/mol        #12GAM/GAJ
-     -analytic -2.54024E+0 0E+0 1.50119E+4 0E+0 0E+0
-
-Sn(cr)(beta)
-Sn     = 1.000Sn+2     + 1.000H2O     - 2.000H+     - 0.500O2
-     log_k    47.790     
-     delta_h -289.380    #kJ/mol        
-     # Enthalpy of formation:           0        #kJ/mol        #89COX/WAG
-     -analytic -2.90713E+0 0E+0 1.51153E+4 0E+0 0E+0
+Sn(OH)Cl = +1.000Sn+2     -1.000H+       +1.000Cl-      +1.000H2O      
+      log_k       -2.42             #30RAN/MUR recalculated in 99LOT/OCH
+      -analytic 	-24.20000E-1   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
 
 SnO2(am)
-SnO2     = 1.000Sn+4     - 4.000H+     + 2.000H2O
-     log_k   -14.770     
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic -1.477E+1 0E+0 0E+0 0E+0 0E+0
+SnO2 = +1.000Sn+4     -4.000H+       +2.000H2O      
+      log_k       -14.77            
+      -analytic 	-14.77000E+0   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
 
 SnSe(alfa)
-SnSe     = 1.000Sn+2     - 1.000H+     + 1.000HSe-
-     log_k   -21.670     
-     delta_h  114.183    #kJ/mol        
-     # Enthalpy of formation:           -109.5        #kJ/mol        #05OLI/NOL
-     -analytic -1.66603E+0 0E+0 -5.96418E+3 0E+0 0E+0
+SnSe = +1.000Sn+2     -1.000H+       +1.000HSe-     
+      log_k       -21.67            
+      delta_h     +114.183  #kJ/mol 
+#     Enthalpy of formation: -109.500  kJ/mol  05OLI/NOL
+      -analytic 	-16.65997E-1   00.00000E+0    -59.64193E+2   00.00000E+0    00.00000E+0    
 
 SnSe2(s)
-SnSe2     = 1.000Sn+2     + 2.000HSe-     - 1.000H2O     + 0.500O2
-     log_k   -73.780     
-     delta_h  413.646    #kJ/mol        
-     # Enthalpy of formation:           -114.9        #kJ/mol        #05OLI/NOL
-     -analytic -1.31244E+0 0E+0 -2.16062E+4 0E+0 0E+0
+SnSe2 = +1.000Sn+2     -2.000H+       -2.000e-       +2.000HSe-     
+      log_k       -30.79            
+      delta_h     +133.883  #kJ/mol 
+#     Enthalpy of formation: -114.900  kJ/mol  05OLI/NOL
+      -analytic 	-73.34705E-1   00.00000E+0    -69.93196E+2   00.00000E+0    00.00000E+0    
 
-Soddyite(synt1)
-(UO2)2SiO4:2H2O     = 2.000UO2+2     - 4.000H+     + 1.000H4(SiO4)     + 2.000H2O
-     log_k     3.900     #97PER/CAS
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 3.9E+0 0E+0 0E+0 0E+0 0E+0
-
-Soddyite(synt2)
-(UO2)2SiO4:2H2O     = 2.000UO2+2     - 4.000H+     + 1.000H4(SiO4)     + 2.000H2O
-     log_k     6.430     #07GOR/MAZ
-     delta_h  -25.454    #kJ/mol        
-     # Enthalpy of formation:           -4045.4        #kJ/mol        #07GOR/MAZ
-     -analytic 1.97066E+0 0E+0 1.32955E+3 0E+0 0E+0
+Soddyite
+(UO2)2SiO4:2H2O = +2.000UO2+2    -4.000H+       +1.000H4(SiO4) +2.000H2O      
+      log_k       +5.75             #20GRE/GAO
+      -analytic 	57.50000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
 
 Sodium-compreignacite
-Na2(UO2)6O4(OH)6:7H2O     = 2.000Na+     + 6.000UO2+2     - 14.000H+     + 17.000H2O
-     log_k    39.400     #08GOR/FEI
-     delta_h -517.390    #kJ/mol        
-     # Enthalpy of formation:           -10936.4        #kJ/mol        #06KUB/HEL
-     -analytic -5.12427E+1 0E+0 2.70251E+4 0E+0 0E+0
+Na2(UO2)6O4(OH)6:7H2O = +2.000Na+      +6.000UO2+2    -14.000H+      +17.000H2O     
+      log_k       +39.40            #08GOR/FEI
+      delta_h     -517.390  #kJ/mol 
+#     Enthalpy of formation: -10936.400kJ/mol  06KUB/HEL
+      -analytic 	-51.24284E+0   00.00000E+0    27.02516E+3    00.00000E+0    00.00000E+0    
 
 Sphaerocobaltite
-CoCO3     = 1.000Co+2     + 1.000CO3-2
-     log_k   -11.200     #99GRA2
-     delta_h  -9.421     #kJ/mol        
-     # Enthalpy of formation:           -723.409        #kJ/mol        
-     -analytic -1.28505E+1 0E+0 4.92092E+2 0E+0 0E+0
-
-Sr(HPO4)(s)
-Sr(HPO4)     = 1.000Sr+2     - 1.000H+     + 1.000H2(PO4)-
-     log_k     0.280     #97MAR/SMI
-     delta_h  -19.487    #kJ/mol        
-     # Enthalpy of formation:           -1834.012        #kJ/mol        
-     -analytic -3.13397E+0 0E+0 1.01788E+3 0E+0 0E+0
-
-Sr(NO3)2(cr)
-Sr(NO3)2     = 1.000Sr+2     + 2.000NO3-
-     log_k     0.400     
-     delta_h  17.760     #kJ/mol        
-     # Enthalpy of formation:           -982.36        #kJ/mol        #92GRE/FUG
-     -analytic 3.51141E+0 0E+0 -9.27668E+2 0E+0 0E+0
-
-Sr(NO3)2:2H2O(s)
-Sr(NO3)2:2H2O     = 1.000Sr+2     + 2.000NO3-     + 2.000H2O
-     log_k     0.050     #25/08/1994
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 5E-2 0E+0 0E+0 0E+0 0E+0
-
-Sr(NO3)2:4H2O(s)
-Sr(NO3)2:4H2O     = 1.000Sr+2     + 2.000NO3-     + 4.000H2O
-     log_k    -0.870     #96FAL/REA
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic -8.7E-1 0E+0 0E+0 0E+0 0E+0
-
-Sr(OH)2(s)
-Sr(OH)2     = 1.000Sr+2     - 2.000H+     + 2.000H2O
-     log_k    27.510     
-     delta_h -153.670    #kJ/mol        
-     # Enthalpy of formation:           -968.89        #kJ/mol        #98CHA
-     -analytic 5.88211E-1 0E+0 8.02673E+3 0E+0 0E+0
-
-Sr(OH)2:8H2O(s)
-Sr(OH)2:8H2O     = 1.000Sr+2     - 2.000H+     + 10.000H2O
-     log_k    24.320     #98FEL/DIX
-     delta_h  -57.000    #kJ/mol        
-     # Enthalpy of formation:           -3352.2        #kJ/mol        #82WAG/EVA
-     -analytic 1.4334E+1 0E+0 2.97731E+3 0E+0 0E+0
-
-Sr(SeO3)(cr)
-Sr(SeO3)     = 1.000Sr+2     + 1.000SeO3-2
-     log_k    -6.300     #05OLI/NOL
-     delta_h  -6.160     #kJ/mol        
-     # Enthalpy of formation:           -1051.9        #kJ/mol        #05OLI/NOL
-     -analytic -7.37918E+0 0E+0 3.21759E+2 0E+0 0E+0
-
-Sr(SeO4)(s)
-Sr(SeO4)     = 1.000Sr+2     + 1.000SeO4-2
-     log_k    -4.350     #Original source 59SEL/ZUB recalculated in 05OLI/NOL
-     delta_h  -21.841    #kJ/mol        
-     # Enthalpy of formation:           -1132.559        #kJ/mol        
-     -analytic -8.17637E+0 0E+0 1.14083E+3 0E+0 0E+0
+CoCO3 = +1.000Co+2     +1.000CO3-2    
+      log_k       -11.20            #99GRA2
+      delta_h     -9.421    #kJ/mol 
+#     Enthalpy of formation: -723.409  kJ/mol  
+      -analytic 	-12.85049E+0   00.00000E+0    49.20931E+1    00.00000E+0    00.00000E+0    
 
 Sr(cr)
-Sr     = 1.000Sr+2     + 1.000H2O     - 2.000H+     - 0.500O2
-     log_k   141.780     
-     delta_h -830.663    #kJ/mol        
-     # Enthalpy of formation:           0        #kJ/mol        
-     -analytic -3.7457E+0 0E+0 4.33885E+4 0E+0 0E+0
+Sr = +1.000Sr+2     +2.000e-       
+      log_k       +98.79            
+      delta_h     -550.900  #kJ/mol 
+#     Enthalpy of formation: +0.000    kJ/mol  98CHA
+      -analytic 	22.76463E-1    00.00000E+0    28.77551E+3    00.00000E+0    00.00000E+0    
+
+Sr(HPO4)(s)
+Sr(HPO4) = +1.000Sr+2     -1.000H+       +1.000H2(PO4)- 
+      log_k       +0.28             #97MAR/SMI
+      delta_h     -19.487   #kJ/mol 
+#     Enthalpy of formation: -1834.013 kJ/mol  
+      -analytic 	-31.33976E-1   00.00000E+0    10.17877E+2    00.00000E+0    00.00000E+0    
+
+Sr(NO3)2(cr)
+Sr(NO3)2 = +1.000Sr+2     +2.000NO3-     
+      log_k       +0.40             
+      delta_h     +17.760   #kJ/mol 
+#     Enthalpy of formation: -982.360  kJ/mol  92GRE/FUG
+      -analytic 	35.11418E-1    00.00000E+0    -92.76694E+1   00.00000E+0    00.00000E+0    
+
+Sr(NO3)2:2H2O(s)
+Sr(NO3)2:2H2O = +1.000Sr+2     +2.000NO3-     +2.000H2O      
+      log_k       +0.05             #25/08/1994
+      -analytic 	50.00000E-3    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
+Sr(NO3)2:4H2O(s)
+Sr(NO3)2:4H2O = +1.000Sr+2     +2.000NO3-     +4.000H2O      
+      log_k       -0.87             #96FAL/REA
+      -analytic 	-87.00000E-2   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
+Sr(OH)2(s)
+Sr(OH)2 = +1.000Sr+2     -2.000H+       +2.000H2O      
+      log_k       +27.51            
+      delta_h     -153.670  #kJ/mol 
+#     Enthalpy of formation: -968.890  kJ/mol  98CHA
+      -analytic 	58.81716E-2    00.00000E+0    80.26743E+2    00.00000E+0    00.00000E+0    
+
+Sr(OH)2:8H2O(s)
+Sr(OH)2:8H2O = +1.000Sr+2     -2.000H+       +10.000H2O     
+      log_k       +24.32            #98FEL/DIX
+      delta_h     -57.000   #kJ/mol 
+#     Enthalpy of formation: -3352.200 kJ/mol  82WAG/EVA
+      -analytic 	14.33403E+0    00.00000E+0    29.77317E+2    00.00000E+0    00.00000E+0    
+
+Sr(SeO3)(cr)
+Sr(SeO3) = +1.000Sr+2     +1.000SeO3-2   
+      log_k       -6.30             #05OLI/NOL
+      delta_h     -6.160    #kJ/mol 
+#     Enthalpy of formation: -1051.900 kJ/mol  05OLI/NOL
+      -analytic 	-73.79186E-1   00.00000E+0    32.17592E+1    00.00000E+0    00.00000E+0    
+
+Sr(SeO4)(s)
+Sr(SeO4) = +1.000Sr+2     +1.000SeO4-2   
+      log_k       -4.35             #Original source 59SEL/ZUB recalculated in 05OLI/NOL
+      delta_h     -21.841   #kJ/mol 
+#     Enthalpy of formation: -1132.559 kJ/mol  
+      -analytic 	-81.76379E-1   00.00000E+0    11.40835E+2    00.00000E+0    00.00000E+0    
 
 Sr2SiO4(s)
-Sr2SiO4     = 2.000Sr+2     - 4.000H+     + 1.000H4(SiO4)
-     log_k    43.250     
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 4.325E+1 0E+0 0E+0 0E+0 0E+0
+Sr2SiO4 = +2.000Sr+2     -4.000H+       +1.000H4(SiO4) 
+      log_k       +43.25            
+      -analytic 	43.25000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
 
 Sr3(AsO4)2(s)
-Sr3(AsO4)2     = 3.000Sr+2     + 2.000AsO4-3
-     log_k   -16.080     
-     delta_h -109.493    #kJ/mol        
-     # Enthalpy of formation:           -3319.487        #kJ/mol        
-     -analytic -3.52623E+1 0E+0 5.71921E+3 0E+0 0E+0
+Sr3(AsO4)2 = +3.000Sr+2     +2.000AsO4-3   
+      log_k       -16.08            
+      delta_h     -109.504  #kJ/mol 
+#     Enthalpy of formation: -3319.478 kJ/mol  
+      -analytic 	-35.26428E+0   00.00000E+0    57.19792E+2    00.00000E+0    00.00000E+0    
 
 Sr3(PO4)2(s)
-Sr3(PO4)2     = 3.000Sr+2     - 4.000H+     + 2.000H2(PO4)-
-     log_k    10.530     #06BLA/IGN
-     delta_h -147.900    #kJ/mol        
-     # Enthalpy of formation:           -4110        #kJ/mol        #97KHA/JEM
-     -analytic -1.53809E+1 0E+0 7.72534E+3 0E+0 0E+0
+Sr3(PO4)2 = +3.000Sr+2     -4.000H+       +2.000H2(PO4)- 
+      log_k       +10.53            #06BLA/IGN
+      delta_h     -147.900  #kJ/mol 
+#     Enthalpy of formation: -4110.000 kJ/mol  97KHA/JEM
+      -analytic 	-15.38097E+0   00.00000E+0    77.25355E+2    00.00000E+0    00.00000E+0    
 
 Sr5(PO4)3(OH)(s)
-Sr5(PO4)3(OH)     = 5.000Sr+2     - 7.000H+     + 3.000H2(PO4)-     + 1.000H2O
-     log_k     7.170     #05KIM/PAR
-     delta_h -261.630    #kJ/mol        
-     # Enthalpy of formation:           -6686.5        #kJ/mol        #95JEM/CHE
-     -analytic -3.86655E+1 0E+0 1.36659E+4 0E+0 0E+0
+Sr5(PO4)3(OH) = +5.000Sr+2     -7.000H+       +3.000H2(PO4)- +1.000H2O      
+      log_k       +7.17             #05KIM/PAR
+      delta_h     -261.630  #kJ/mol 
+#     Enthalpy of formation: -6686.500 kJ/mol  95JEM/CHE
+      -analytic 	-38.66561E+0   00.00000E+0    13.66589E+3    00.00000E+0    00.00000E+0    
 
 SrBr2(s)
-SrBr2     = 1.000Sr+2     + 2.000Br-
-     log_k    12.500     #96FAL/REA
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 1.25E+1 0E+0 0E+0 0E+0 0E+0
+SrBr2 = +1.000Sr+2     +2.000Br-      
+      log_k       +12.50            #96FAL/REA
+      -analytic 	12.50000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
 
 SrBr2:6H2O(s)
-SrBr2:6H2O     = 1.000Sr+2     + 2.000Br-     + 6.000H2O
-     log_k     2.820     #96FAL/REA
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 2.82E+0 0E+0 0E+0 0E+0 0E+0
+SrBr2:6H2O = +1.000Sr+2     +2.000Br-      +6.000H2O      
+      log_k       +2.82             #96FAL/REA
+      -analytic 	28.20000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
 
 SrBr2:H2O(s)
-SrBr2:H2O     = 1.000Sr+2     + 2.000Br-     + 1.000H2O
-     log_k     8.800     #96FAL/REA
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 8.8E+0 0E+0 0E+0 0E+0 0E+0
+SrBr2:H2O = +1.000Sr+2     +2.000Br-      +1.000H2O      
+      log_k       +8.80             #96FAL/REA
+      -analytic 	88.00000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
 
 SrCl2(s)
-SrCl2     = 1.000Sr+2     + 2.000Cl-
-     log_k     8.120     
-     delta_h  -56.210    #kJ/mol        
-     # Enthalpy of formation:           -828.85        #kJ/mol        #98CHA
-     -analytic -1.72755E+0 0E+0 2.93605E+3 0E+0 0E+0
+SrCl2 = +1.000Sr+2     +2.000Cl-      
+      log_k       +8.12             
+      delta_h     -56.210   #kJ/mol 
+#     Enthalpy of formation: -828.850  kJ/mol  98CHA
+      -analytic 	-17.27569E-1   00.00000E+0    29.36053E+2    00.00000E+0    00.00000E+0    
 
 SrCl2:2H2O(s)
-SrCl2:2H2O     = 1.000Sr+2     + 2.000Cl-     + 2.000H2O
-     log_k     3.470     
-     delta_h  -18.720    #kJ/mol        
-     # Enthalpy of formation:           -1438        #kJ/mol        #82WAG/EVA
-     -analytic 1.90402E-1 0E+0 9.77812E+2 0E+0 0E+0
+SrCl2:2H2O = +1.000Sr+2     +2.000Cl-      +2.000H2O      
+      log_k       +3.47             
+      delta_h     -18.720   #kJ/mol 
+#     Enthalpy of formation: -1438.000 kJ/mol  82WAG/EVA
+      -analytic 	19.03968E-2    00.00000E+0    97.78137E+1    00.00000E+0    00.00000E+0    
 
 SrCl2:6H2O(s)
-SrCl2:6H2O     = 1.000Sr+2     + 2.000Cl-     + 6.000H2O
-     log_k     1.610     
-     delta_h  23.760     #kJ/mol        
-     # Enthalpy of formation:           -2623.8        #kJ/mol        #82WAG/EVA
-     -analytic 5.77257E+0 0E+0 -1.24107E+3 0E+0 0E+0
+SrCl2:6H2O = +1.000Sr+2     +2.000Cl-      +6.000H2O      
+      log_k       +1.61             
+      delta_h     +23.760   #kJ/mol 
+#     Enthalpy of formation: -2623.800 kJ/mol  82WAG/EVA
+      -analytic 	57.72573E-1    00.00000E+0    -12.41071E+2   00.00000E+0    00.00000E+0    
 
 SrCl2:H2O(s)
-SrCl2:H2O     = 1.000Sr+2     + 2.000Cl-     + 1.000H2O
-     log_k     4.910     
-     delta_h  -34.090    #kJ/mol        
-     # Enthalpy of formation:           -1136.8        #kJ/mol        #82WAG/EVA
-     -analytic -1.0623E+0 0E+0 1.78064E+3 0E+0 0E+0
+SrCl2:H2O = +1.000Sr+2     +2.000Cl-      +1.000H2O      
+      log_k       +4.91             
+      delta_h     -34.090   #kJ/mol 
+#     Enthalpy of formation: -1136.800 kJ/mol  82WAG/EVA
+      -analytic 	-10.62312E-1   00.00000E+0    17.80645E+2    00.00000E+0    00.00000E+0    
 
 SrCrO4(s)
-SrCrO4     = 1.000Sr+2     + 1.000CrO4-2
-     log_k    -4.650     #97MAR/SMI
-     delta_h  -10.125    #kJ/mol        #97MAR/SMI
-     # Enthalpy of formation:           -1419.775        #kJ/mol        
-     -analytic -6.42382E+0 0E+0 5.28865E+2 0E+0 0E+0
+SrCrO4 = +1.000Sr+2     +1.000CrO4-2   
+      log_k       -4.65             #97MAR/SMI
+      delta_h     -10.125   #kJ/mol 97MAR/SMI
+#     Enthalpy of formation: -1419.775 kJ/mol  
+      -analytic 	-64.23824E-1   00.00000E+0    52.88656E+1    00.00000E+0    00.00000E+0    
 
 SrF2(cr)
-SrF2     = 1.000Sr+2     + 2.000F-
-     log_k    -8.540     #96FAL/REA
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic -8.54E+0 0E+0 0E+0 0E+0 0E+0
+SrF2 = +1.000Sr+2     +2.000F-       
+      log_k       -8.54             #96FAL/REA
+      -analytic 	-85.40000E-1   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
 
 SrMoO4(s)
-SrMoO4     = 1.000Sr+2     + 1.000MoO4-2
-     log_k    -6.590     #54RAO in 74OHA/KEN
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic -6.59E+0 0E+0 0E+0 0E+0 0E+0
+SrMoO4 = +1.000Sr+2     +1.000MoO4-2   
+      log_k       -6.59             #54RAO in 74OHA/KEN
+      -analytic 	-65.90000E-1   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
 
 SrO(cr)
-SrO     = 1.000Sr+2     - 2.000H+     + 1.000H2O
-     log_k    41.980     
-     delta_h -244.690    #kJ/mol        
-     # Enthalpy of formation:           -592.04        #kJ/mol        #98CHA
-     -analytic -8.87785E-1 0E+0 1.2781E+4 0E+0 0E+0
+SrO = +1.000Sr+2     -2.000H+       +1.000H2O      
+      log_k       +41.98            
+      delta_h     -244.690  #kJ/mol 
+#     Enthalpy of formation: -592.040  kJ/mol  98CHA
+      -analytic 	-88.78479E-2   00.00000E+0    12.78105E+3    00.00000E+0    00.00000E+0    
 
 SrS(s)
-SrS     = 1.000Sr+2     - 1.000H+     + 1.000HS-
-     log_k    14.680     # 
-     delta_h  -93.570    #kJ/mol        
-     # Enthalpy of formation:           -473.63        #kJ/mol        #82WAG/EVA
-     -analytic -1.71274E+0 0E+0 4.88749E+3 0E+0 0E+0
+SrS = +1.000Sr+2     -1.000H+       +1.000HS-      
+      log_k       +14.68            
+      delta_h     -93.570   #kJ/mol 
+#     Enthalpy of formation: -473.630  kJ/mol  82WAG/EVA
+      -analytic 	-17.12760E-1   00.00000E+0    48.87501E+2    00.00000E+0    00.00000E+0    
 
 SrSiO3(s)
-SrSiO3     = 1.000Sr+2     - 2.000H+     + 1.000H4(SiO4)     - 1.000H2O
-     log_k    13.160     
-     delta_h  -80.278    #kJ/mol        
-     # Enthalpy of formation:           -1645.986        #kJ/mol        #74NAU/RYZ
-     -analytic -9.04081E-1 0E+0 4.19321E+3 0E+0 0E+0
+SrSiO3 = +1.000Sr+2     -2.000H+       +1.000H4(SiO4) -1.000H2O      
+      log_k       +13.16            
+      delta_h     -80.278   #kJ/mol 
+#     Enthalpy of formation: -1645.986 kJ/mol  74NAU/RYZ
+      -analytic 	-90.41019E-2   00.00000E+0    41.93212E+2    00.00000E+0    00.00000E+0    
 
 SrZrSi2O7(cr)
-SrZrSi2O7     = 1.000Sr+2     - 6.000H+     + 2.000H4(SiO4)     + 1.000Zr+4     - 1.000H2O
-     log_k     5.200     
-     delta_h -155.158    #kJ/mol        
-     # Enthalpy of formation:           -3640.8        #kJ/mol        #05BRO/CUR
-     -analytic -2.19825E+1 0E+0 8.10445E+3 0E+0 0E+0
+SrZrSi2O7 = +1.000Sr+2     -6.000H+       +2.000H4(SiO4) +1.000Zr+4     -1.000H2O      
+      log_k       +5.20             
+      delta_h     -155.158  #kJ/mol 
+#     Enthalpy of formation: -3640.800 kJ/mol  05BRO/CUR
+      -analytic 	-21.98251E+0   00.00000E+0    81.04467E+2    00.00000E+0    00.00000E+0    
 
 Stellerite
-Ca2Al4Si14O36:14H2O     = 2.000Ca+2     + 4.000Al+3     - 16.000H+     + 14.000H4(SiO4)     - 6.000H2O
-     log_k     6.990     
-     delta_h -325.096    #kJ/mol        
-     # Enthalpy of formation:           -21656.24        #kJ/mol        #01FRI/NEU
-     -analytic -4.99643E+1 0E+0 1.69809E+4 0E+0 0E+0
+Ca2Al4Si14O36:14H2O = +2.000Ca+2     +4.000Al+3     -16.000H+      +14.000H4(SiO4) -6.000H2O      
+      log_k       +6.92             
+      delta_h     -325.096  #kJ/mol 
+#     Enthalpy of formation: -21656.240kJ/mol  01FRI/NEU
+      -analytic 	-50.03437E+0   00.00000E+0    16.98095E+3    00.00000E+0    00.00000E+0    
+      -Vm       666.500
 
 Stibnite
-Sb2S3     = 3.000H+     + 3.000HS-     + 2.000Sb(OH)3     - 6.000H2O
-     log_k   -56.030     
-     delta_h  269.695    #kJ/mol        
-     # Enthalpy of formation:           -151.4        #kJ/mol        #95ROB/HEM
-     -analytic -8.78153E+0 0E+0 -1.40871E+4 0E+0 0E+0
+Sb2S3 = +3.000H+       +3.000HS-      +2.000Sb(OH)3  -6.000H2O      
+      log_k       -56.03            
+      delta_h     +269.694  #kJ/mol 
+#     Enthalpy of formation: -151.400  kJ/mol  95ROB/HEM
+      -analytic 	-87.81639E-1   00.00000E+0    -14.08710E+3   00.00000E+0    00.00000E+0    
 
 Stilbite
-NaCa2(Al5Si13)O36:16H2O     = 2.000Ca+2     + 1.000Na+     + 5.000Al+3     - 20.000H+     + 13.000H4(SiO4)
-     log_k    23.050     
-     delta_h -434.152    #kJ/mol        
-     # Enthalpy of formation:           -22579.71        #kJ/mol        #01FRI/NEU
-     -analytic -5.30101E+1 0E+0 2.26773E+4 0E+0 0E+0
+NaCa2(Al5Si13)O36:16H2O = +2.000Ca+2     +1.000Na+      +5.000Al+3     -20.000H+      +13.000H4(SiO4) 
+      log_k       +22.97            
+      delta_h     -434.152  #kJ/mol 
+#     Enthalpy of formation: -22579.710kJ/mol  01FRI/NEU
+      -analytic 	-53.09017E+0   00.00000E+0    22.67734E+3    00.00000E+0    00.00000E+0    
+      -Vm       664.700
 
 Stilleite
-ZnSe     = 1.000Zn+2     - 1.000H+     + 1.000HSe-
-     log_k   -12.050     
-     delta_h  36.910     #kJ/mol        
-     # Enthalpy of formation:           -176        #kJ/mol        #05OLI/NOL
-     -analytic -5.58366E+0 0E+0 -1.92794E+3 0E+0 0E+0
+ZnSe = +1.000Zn+2     -1.000H+       +1.000HSe-     
+      log_k       -12.05            
+      delta_h     +36.910   #kJ/mol 
+#     Enthalpy of formation: -176.000  kJ/mol  05OLI/NOL
+      -analytic 	-55.83646E-1   00.00000E+0    -19.27944E+2   00.00000E+0    00.00000E+0    
 
 Stratlingite
-Ca2Al2SiO3(OH)8:4H2O     = 2.000Ca+2     + 2.000Al+3     - 10.000H+     + 1.000H4(SiO4)     + 11.000H2O
-     log_k    49.660     #10BLA/BOU2
-     delta_h -397.795    #kJ/mol        
-     # Enthalpy of formation:           -6370.329        #kJ/mol        
-     -analytic -2.00306E+1 0E+0 2.07782E+4 0E+0 0E+0
+Ca2Al2SiO3(OH)8:4H2O = +2.000Ca+2     +2.000Al+3     -10.000H+      +1.000H4(SiO4) +11.000H2O     
+      log_k       +49.66            #10BLA/BOU2
+      delta_h     -397.949  #kJ/mol 
+#     Enthalpy of formation: -6370.171 kJ/mol  
+      -analytic 	-20.05767E+0   00.00000E+0    20.78632E+3    00.00000E+0    00.00000E+0    
+      -Vm       215.630
 
 Strontianite
-Sr(CO3)      = 1.000Sr+2     + 1.000CO3-2
-     log_k    -9.270     #84BUS/PLU
-     delta_h  -0.366     #kJ/mol        
-     # Enthalpy of formation:           -1225.764        #kJ/mol        
-     -analytic -9.33412E+0 0E+0 1.91175E+1 0E+0 0E+0
+Sr(CO3)  = +1.000Sr+2     +1.000CO3-2    
+      log_k       -9.27             #84BUS/PLU
+      delta_h     -0.366    #kJ/mol 
+#     Enthalpy of formation: -1225.765 kJ/mol  
+      -analytic 	-93.34120E-1   00.00000E+0    19.11751E+0    00.00000E+0    00.00000E+0    
 
 Sudoite
-Mg2Al4Si3O10(OH)8     = 2.000Mg+2     + 4.000Al+3     - 16.000H+     + 3.000H4(SiO4)     + 6.000H2O
-     log_k    37.960     
-     delta_h -530.892    #kJ/mol        
-     # Enthalpy of formation:           -8655.27        #kJ/mol        #05VID/PAR
-     -analytic -5.50481E+1 0E+0 2.77304E+4 0E+0 0E+0
+Mg2Al4Si3O10(OH)8 = +2.000Mg+2     +4.000Al+3     -16.000H+      +3.000H4(SiO4) +6.000H2O      
+      log_k       +37.93            
+      delta_h     -530.892  #kJ/mol 
+#     Enthalpy of formation: -8655.270 kJ/mol  05VID/PAR
+      -analytic 	-55.07829E+0   00.00000E+0    27.73042E+3    00.00000E+0    00.00000E+0    
+      -Vm       205.100
 
 Sylvite
-KCl     = 1.000K+     + 1.000Cl-
-     log_k     0.870     
-     delta_h  17.460     #kJ/mol        
-     # Enthalpy of formation:           -436.68        #kJ/mol        #98CHA
-     -analytic 3.92886E+0 0E+0 -9.11998E+2 0E+0 0E+0
+KCl = +1.000K+       +1.000Cl-      
+      log_k       +0.87             
+      delta_h     +17.460   #kJ/mol 
+#     Enthalpy of formation: -436.680  kJ/mol  98CHA
+      -analytic 	39.28861E-1    00.00000E+0    -91.19993E+1   00.00000E+0    00.00000E+0    
+      -Vm       37.520
 
 Syngenite
-K2Ca(SO4)2:6H2O     = 1.000Ca+2     + 2.000K+     + 2.000SO4-2     + 6.000H2O
-     log_k    -7.450     #84HAR/MOL
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic -7.45E+0 0E+0 0E+0 0E+0 0E+0
+K2Ca(SO4)2:6H2O = +1.000Ca+2     +2.000K+       +2.000SO4-2    +6.000H2O      
+      log_k       -7.45             #84HAR/MOL
+      -analytic 	-74.50000E-1   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
 
 Tachyhydrite
-Mg2CaCl6:12H2O     = 1.000Ca+2     + 2.000Mg+2     + 6.000Cl-     + 12.000H2O
-     log_k    17.380     #84HAR/MOL
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 1.738E+1 0E+0 0E+0 0E+0 0E+0
+Mg2CaCl6:12H2O = +1.000Ca+2     +2.000Mg+2     +6.000Cl-      +12.000H2O     
+      log_k       +17.38            #84HAR/MOL
+      -analytic 	17.38000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
 
 Talc
-Mg3Si4O10(OH)2     = 3.000Mg+2     - 6.000H+     + 4.000H4(SiO4)     - 4.000H2O
-     log_k    24.940     
-     delta_h -210.356    #kJ/mol        
-     # Enthalpy of formation:           -5892.1        #kJ/mol        #01KAH/MAR
-     -analytic -1.19127E+1 0E+0 1.09876E+4 0E+0 0E+0
+Mg3Si4O10(OH)2 = +3.000Mg+2     -6.000H+       +4.000H4(SiO4) -4.000H2O      
+      log_k       +24.92            
+      delta_h     -210.356  #kJ/mol 
+#     Enthalpy of formation: -5892.100 kJ/mol  01KAH/MAR
+      -analytic 	-11.93279E+0   00.00000E+0    10.98766E+3    00.00000E+0    00.00000E+0    
+      -Vm       136.200
 
 Tc(cr)
-Tc     = 1.000TcO(OH)2     - 1.000H2O     - 1.000O2
-     log_k    60.900     
-     delta_h -451.356    #kJ/mol        
-     # Enthalpy of formation:           0        #kJ/mol        #99RAR/RAN
-     -analytic -1.81741E+1 0E+0 2.35759E+4 0E+0 0E+0
+Tc = +1.000TcO(OH)2 +4.000H+       +4.000e-       -3.000H2O      
+      log_k       -24.34            
+      delta_h     +108.247  #kJ/mol 
+#     Enthalpy of formation: +0.000    kJ/mol  99RAR/RAN
+      -analytic 	-53.75940E-1   00.00000E+0    -56.54135E+2   00.00000E+0    00.00000E+0    
 
-Tc2O7(s)
-Tc2O7     = 2.000H+     + 2.000TcO4-     - 1.000H2O
-     log_k    15.310     
-     delta_h  -46.470    #kJ/mol        
-     # Enthalpy of formation:           -1126.5        #kJ/mol        #99RAR/RAN
-     -analytic 7.16882E+0 0E+0 2.42729E+3 0E+0 0E+0
+Tc2O7(cr)
+Tc2O7 = +2.000H+       +2.000TcO4-    -1.000H2O      
+      log_k       +15.31            
+      delta_h     -46.470   #kJ/mol 
+#     Enthalpy of formation: -1126.500 kJ/mol  99RAR/RAN
+      -analytic 	71.68805E-1    00.00000E+0    24.27297E+2    00.00000E+0    00.00000E+0    
 
 Tc2O7:H2O(s)
-Tc2O7:H2O     = 2.000H+     + 2.000TcO4-
-     log_k    14.100     
-     delta_h  -44.654    #kJ/mol        
-     # Enthalpy of formation:           -1414.146        #kJ/mol        #99RAR/RAN
-     -analytic 6.27697E+0 0E+0 2.33244E+3 0E+0 0E+0
+Tc2O7:H2O = +2.000H+       +2.000TcO4-    
+      log_k       +14.11            
+      delta_h     -44.654   #kJ/mol 
+#     Enthalpy of formation: -1414.146 kJ/mol  99RAR/RAN
+      -analytic 	62.86955E-1    00.00000E+0    23.32441E+2    00.00000E+0    00.00000E+0    
+
+TcO2(aged)
+TcO2 = +1.000TcO(OH)2 -1.000H2O      
+      log_k       -8.72             #20GRE/GAO
+      -analytic 	-87.20000E-1   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
 
 TcO2(cr)
-TcO2     = 1.000TcO(OH)2     - 1.000H2O
-     log_k    -9.140     #97NGU/LAN
-     delta_h  -5.690     #kJ/mol        
-     # Enthalpy of formation:           -457.8        #kJ/mol        #99RAR/RAN
-     -analytic -1.01368E+1 0E+0 2.97209E+2 0E+0 0E+0
+TcO2 = +1.000TcO(OH)2 -1.000H2O      
+      log_k       -9.15             #97NGU/LAN
+      delta_h     -5.613    #kJ/mol 
+#     Enthalpy of formation: -457.800  kJ/mol  20GRE/GAO
+      -analytic 	-10.13336E+0   00.00000E+0    29.31874E+1    00.00000E+0    00.00000E+0    
 
-TcO2:1.63H2O(s)
-TcO2:1.63H2O     = 1.000TcO(OH)2     + 0.630H2O
-     log_k    -8.400     #99RAR/RAN
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic -8.4E+0 0E+0 0E+0 0E+0 0E+0
-
-Th(HPO4)2(s)
-Th(HPO4)2     = 1.000Th+4     - 2.000H+     + 2.000H2(PO4)-
-     log_k   -16.110     #Estimated from An(IV) correlations
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic -1.611E+1 0E+0 0E+0 0E+0 0E+0
-
-Th(SO4)2:9H2O(cr)
-Th(SO4)2:9H2O     = 1.000Th+4     + 2.000SO4-2     + 9.000H2O
-     log_k   -11.250     #09RAN/FUG
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic -1.125E+1 0E+0 0E+0 0E+0 0E+0
+TcO2(fresh)
+TcO2 = +1.000TcO(OH)2 -1.000H2O      
+      log_k       -7.66             #20GRE/GAO
+      -analytic 	-76.60000E-1   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
 
 Th(cr)
-Th     = 1.000Th+4     + 2.000H2O     - 4.000H+     - 1.000O2
-     log_k   209.450     
-     delta_h -1328.226   #kJ/mol        
-     # Enthalpy of formation:           0        #kJ/mol        #09RAN/FUG
-     -analytic -2.32449E+1 0E+0 6.9378E+4 0E+0 0E+0
+Th = +1.000Th+4     +4.000e-       
+      log_k       +123.47           
+      delta_h     -768.700  #kJ/mol 
+#     Enthalpy of formation: +0.000    kJ/mol  09RAN/FUG
+      -analytic 	-11.20046E+0   00.00000E+0    40.15200E+3    00.00000E+0    00.00000E+0    
 
-ThF4(cr)
-ThF4     = 1.000Th+4     + 4.000F-
-     log_k   -19.110     #09RAN/FUG
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic -1.911E+1 0E+0 0E+0 0E+0 0E+0
+Th(HPO4)2(s)
+Th(HPO4)2 = +1.000Th+4     -2.000H+       +2.000H2(PO4)- 
+      log_k       -16.11            #Estimated from An(IV) correlations
+      -analytic 	-16.11000E+0   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
 
-ThO2(aged)
-ThO2     = 1.000Th+4     - 4.000H+     + 2.000H2O
-     log_k     8.500     #09RAN/FUG
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 8.5E+0 0E+0 0E+0 0E+0 0E+0
+Th(SO4)2:9H2O(cr)
+Th(SO4)2:9H2O = +1.000Th+4     +2.000SO4-2    +9.000H2O      
+      log_k       -11.25            #09RAN/FUG
+      -analytic 	-11.25000E+0   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
 
-ThO2(coll)
-ThO2     = 1.000Th+4     - 4.000H+     + 2.000H2O
-     log_k    11.100     #09RAN/FUG
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 1.11E+1 0E+0 0E+0 0E+0 0E+0
-
-ThO2(cr)
-ThO2     = 1.000Th+4     - 4.000H+     + 2.000H2O
-     log_k     1.770     
-     delta_h -113.960    #kJ/mol        
-     # Enthalpy of formation:           -1226.4        #kJ/mol        #09RAN/FUG
-     -analytic -1.81949E+1 0E+0 5.95254E+3 0E+0 0E+0
-
-ThO2(fresh)
-ThO2     = 1.000Th+4     - 4.000H+     + 2.000H2O
-     log_k     9.300     #09RAN/FUG
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 9.3E+0 0E+0 0E+0 0E+0 0E+0
-
-ThO2(mcr)
-ThO2     = 1.000Th+4     - 4.000H+     + 2.000H2O
-     log_k     3.000     #09RAN/FUG
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 3E+0 0E+0 0E+0 0E+0 0E+0
+Thenardite
+Na2SO4 = +2.000Na+      +1.000SO4-2    
+      log_k       -0.36             
+      delta_h     -2.200    #kJ/mol 
+#     Enthalpy of formation: -1387.820 kJ/mol  98CHA
+      -analytic 	-74.54235E-2   00.00000E+0    11.49140E+1    00.00000E+0    00.00000E+0    
+      -Vm       53.330
 
 Thermonatrite
-Na2(CO3):H2O     = 2.000Na+     + 1.000CO3-2     + 1.000H2O
-     log_k     0.480     #84HAR/MOL
-     delta_h  -12.040    #kJ/mol        
-     # Enthalpy of formation:           -1429.7        #kJ/mol        #82VAN
-     -analytic -1.62931E+0 0E+0 6.28892E+2 0E+0 0E+0
+Na2(CO3):H2O = +2.000Na+      +1.000CO3-2    +1.000H2O      
+      log_k       +0.48             #84HAR/MOL
+      delta_h     -12.040   #kJ/mol 
+#     Enthalpy of formation: -1429.700 kJ/mol  82VAN
+      -analytic 	-16.29317E-1   00.00000E+0    62.88930E+1    00.00000E+0    00.00000E+0    
 
-Thernardite
-Na2SO4     = 2.000Na+     + 1.000SO4-2
-     log_k    -0.360     
-     delta_h  -2.200     #kJ/mol        
-     # Enthalpy of formation:           -1387.82        #kJ/mol        #98CHA
-     -analytic -7.45423E-1 0E+0 1.14914E+2 0E+0 0E+0
+ThF4(cr)
+ThF4 = +1.000Th+4     +4.000F-       
+      log_k       -30.63            
+      delta_h     +74.611   #kJ/mol 
+#     Enthalpy of formation: -2184.710 kJ/mol  
+      -analytic 	-17.55871E+0   00.00000E+0    -38.97204E+2   00.00000E+0    00.00000E+0    
 
-Tiemannite
-HgSe     = 1.000Hg+2     - 1.000H+     + 1.000HSe-
-     log_k   -45.430     
-     delta_h  241.521    #kJ/mol        
-     # Enthalpy of formation:           -57.011        #kJ/mol        
-     -analytic -3.1174E+0 0E+0 -1.26155E+4 0E+0 0E+0
+ThO2(aged)
+ThO2 = +1.000Th+4     -4.000H+       +2.000H2O      
+      log_k       +8.50             #09RAN/FUG
+      -analytic 	85.00000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
+ThO2(coll)
+ThO2 = +1.000Th+4     -4.000H+       +2.000H2O      
+      log_k       +11.10            #09RAN/FUG
+      -analytic 	11.10000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
+ThO2(cr)
+ThO2 = +1.000Th+4     -4.000H+       +2.000H2O      
+      log_k       +1.77             
+      delta_h     -113.960  #kJ/mol 
+#     Enthalpy of formation: -1226.400 kJ/mol  09RAN/FUG
+      -analytic 	-18.19493E+0   00.00000E+0    59.52545E+2    00.00000E+0    00.00000E+0    
+
+ThO2(fresh)
+ThO2 = +1.000Th+4     -4.000H+       +2.000H2O      
+      log_k       +9.30             #09RAN/FUG
+      -analytic 	93.00000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
+ThO2(mcr)
+ThO2 = +1.000Th+4     -4.000H+       +2.000H2O      
+      log_k       +3.00             #09RAN/FUG
+      -analytic 	30.00000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
 
 Tobermorite-11A
-Ca5Si6O16.5(OH):5H2O     = 5.000Ca+2     - 10.000H+     + 6.000H4(SiO4)     - 1.500H2O
-     log_k    65.580     #10BLA/BOU1
-     delta_h -372.499    #kJ/mol        
-     # Enthalpy of formation:           -10680.92        #kJ/mol        #00ZUE/FEH
-     -analytic 3.21072E-1 0E+0 1.94569E+4 0E+0 0E+0
+Ca5Si6O16.5(OH):5H2O = +5.000Ca+2     -10.000H+      +6.000H4(SiO4) -1.500H2O      
+      log_k       +65.58            #10BLA/BOU1
+      delta_h     -372.499  #kJ/mol 
+#     Enthalpy of formation: -10680.920kJ/mol  00ZUE/FEH
+      -analytic 	32.09765E-2    00.00000E+0    19.45698E+3    00.00000E+0    00.00000E+0    
+      -Vm       286.190
 
 Tobermorite-14A
-Ca5Si6O16.5(OH):10H2O     = 5.000Ca+2     - 10.000H+     + 6.000H4(SiO4)     + 3.500H2O
-     log_k    62.940     #10BLA/BOU1
-     delta_h -307.419    #kJ/mol        
-     # Enthalpy of formation:           -12175.15        #kJ/mol        #10BLA/BOU1
-     -analytic 9.08258E+0 0E+0 1.60576E+4 0E+0 0E+0
+Ca5Si6O16.5(OH):10H2O = +5.000Ca+2     -10.000H+      +6.000H4(SiO4) +3.500H2O      
+      log_k       +62.94            #10BLA/BOU1
+      delta_h     -307.419  #kJ/mol 
+#     Enthalpy of formation: -12175.150kJ/mol  10BLA/BOU1
+      -analytic 	90.82503E-1    00.00000E+0    16.05761E+3    00.00000E+0    00.00000E+0    
+      -Vm       351.300
 
 Trevorite
-Fe2NiO4     = 2.000Fe+3     + 1.000Ni+2     - 8.000H+     + 4.000H2O
-     log_k     9.400     
-     delta_h -214.413    #kJ/mol        
-     # Enthalpy of formation:           -1081.173        #kJ/mol        
-     -analytic -2.81635E+1 0E+0 1.11996E+4 0E+0 0E+0
+Fe2NiO4 = +2.000Fe+3     +1.000Ni+2     -8.000H+       +4.000H2O      
+      log_k       +9.43             
+      delta_h     -217.410  #kJ/mol 
+#     Enthalpy of formation: -1081.032 kJ/mol  
+      -analytic 	-28.65860E+0   00.00000E+0    11.35612E+3    00.00000E+0    00.00000E+0    
 
 Troilite
-FeS      = 1.000Fe+2     - 1.000H+     + 1.000HS-
-     log_k    -5.310     #91DAV
-     delta_h   2.015     #kJ/mol        
-     # Enthalpy of formation:           -108.315        #kJ/mol        
-     -analytic -4.95699E+0 0E+0 -1.05251E+2 0E+0 0E+0
+FeS  = +1.000Fe+2     -1.000H+       +1.000HS-      
+      log_k       -3.99             
+      delta_h     -5.685    #kJ/mol 
+#     Enthalpy of formation: -100.910  kJ/mol  20LEM/PAL
+      -analytic 	-49.85969E-1   00.00000E+0    29.69482E+1    00.00000E+0    00.00000E+0    
 
 Trona
-Na3H(CO3)2:2H2O     = 3.000Na+     + 1.000H+     + 2.000CO3-2     + 2.000H2O
-     log_k   -11.380     #84HAR/MOL
-     delta_h  38.960     #kJ/mol        
-     # Enthalpy of formation:           -2682.1        #kJ/mol        #82VAN
-     -analytic -4.55451E+0 0E+0 -2.03502E+3 0E+0 0E+0
+Na3H(CO3)2:2H2O = +3.000Na+      +1.000H+       +2.000CO3-2    +2.000H2O      
+      log_k       -11.38            #84HAR/MOL
+      delta_h     +38.960   #kJ/mol 
+#     Enthalpy of formation: -2682.100 kJ/mol  82VAN
+      -analytic 	-45.54501E-1   00.00000E+0    -20.35023E+2   00.00000E+0    00.00000E+0    
 
 Truscottite
-Ca7Si12O29(OH)4:H2O     = 7.000Ca+2     - 14.000H+     + 12.000H4(SiO4)     - 14.000H2O
-     log_k    77.080     
-     delta_h -479.088    #kJ/mol        
-     # Enthalpy of formation:           -16854.62        #kJ/mol        #10BLA/BOU1
-     -analytic -6.85249E+0 0E+0 2.50245E+4 0E+0 0E+0
-
-U(HPO4)2:4H2O(s)
-U(HPO4)2:4H2O     = 1.000U+4     - 2.000H+     + 2.000H2(PO4)-     + 4.000H2O
-     log_k   -16.070     #92GRE/FUG
-     delta_h  -4.902     #kJ/mol        
-     # Enthalpy of formation:           -4334.819        #kJ/mol        
-     -analytic -1.69288E+1 0E+0 2.56049E+2 0E+0 0E+0
-
-U(OH)2(SO4)(cr)
-U(OH)2(SO4)     = 1.000U+4     - 2.000H+     + 1.000SO4-2     + 2.000H2O
-     log_k    -3.170     #92GRE/FUG
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic -3.17E+0 0E+0 0E+0 0E+0 0E+0
-
-U(SO4)2(cr)
-U(SO4)2     = 1.000U+4     + 2.000SO4-2
-     log_k   -11.680     
-     delta_h -100.280    #kJ/mol        
-     # Enthalpy of formation:           -2309.6        #kJ/mol        #92GRE/FUG
-     -analytic -2.92483E+1 0E+0 5.23798E+3 0E+0 0E+0
-
-U(SO4)2:4H2O(cr)
-U(SO4)2:4H2O     = 1.000U+4     + 2.000SO4-2     + 4.000H2O
-     log_k   -11.720     
-     delta_h  -70.000    #kJ/mol        
-     # Enthalpy of formation:           -3483.2        #kJ/mol        #92GRE/FUG
-     -analytic -2.39835E+1 0E+0 3.65635E+3 0E+0 0E+0
-
-U(SO4)2:8H2O(cr)
-U(SO4)2:8H2O     = 1.000U+4     + 2.000SO4-2     + 8.000H2O
-     log_k   -12.770     
-     delta_h  -33.920    #kJ/mol        
-     # Enthalpy of formation:           -4662.6        #kJ/mol        #92GRE/FUG
-     -analytic -1.87125E+1 0E+0 1.77176E+3 0E+0 0E+0
+Ca7Si12O29(OH)4:H2O = +7.000Ca+2     -14.000H+      +12.000H4(SiO4) -14.000H2O     
+      log_k       +77.08            
+      delta_h     -479.088  #kJ/mol 
+#     Enthalpy of formation: -16854.620kJ/mol  10BLA/BOU1
+      -analytic 	-68.52615E-1   00.00000E+0    25.02451E+3    00.00000E+0    00.00000E+0    
+      -Vm       478.730
 
 U(cr)
-U     = 1.000U+4     + 2.000H2O     - 4.000H+     - 1.000O2
-     log_k   178.810     
-     delta_h -1150.726   #kJ/mol        
-     # Enthalpy of formation:           0        #kJ/mol        #92GRE/FUG
-     -analytic -2.27882E+1 0E+0 6.01065E+4 0E+0 0E+0
+U = +1.000U+4      +4.000e-       
+      log_k       +92.83            
+      delta_h     -591.200  #kJ/mol 
+#     Enthalpy of formation: +0.000    kJ/mol  92GRE/FUG
+      -analytic 	-10.74379E+0   00.00000E+0    30.88053E+3    00.00000E+0    00.00000E+0    
+
+U(HPO4)2:4H2O(s)
+U(HPO4)2:4H2O = +1.000U+4      -2.000H+       +2.000H2(PO4)- +4.000H2O      
+      log_k       -16.07            #92GRE/FUG
+      delta_h     -4.890    #kJ/mol 
+#     Enthalpy of formation: -4334.828 kJ/mol  
+      -analytic 	-16.92669E+0   00.00000E+0    25.54225E+1    00.00000E+0    00.00000E+0    
+
+U(OH)2(SO4)(cr)
+U(OH)2(SO4) = +1.000U+4      -2.000H+       +1.000SO4-2    +2.000H2O      
+      log_k       -3.17             #92GRE/FUG
+      -analytic 	-31.70000E-1   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
+U(SO4)2(cr)
+U(SO4)2 = +1.000U+4      +2.000SO4-2    
+      log_k       -11.68            
+      delta_h     -100.280  #kJ/mol 
+#     Enthalpy of formation: -2309.600 kJ/mol  92GRE/FUG
+      -analytic 	-29.24830E+0   00.00000E+0    52.37989E+2    00.00000E+0    00.00000E+0    
+
+U(SO4)2:4H2O(cr)
+U(SO4)2:4H2O = +1.000U+4      +2.000SO4-2    +4.000H2O      
+      log_k       -11.71            
+      delta_h     -70.000   #kJ/mol 
+#     Enthalpy of formation: -3483.200 kJ/mol  92GRE/FUG
+      -analytic 	-23.97347E+0   00.00000E+0    36.56355E+2    00.00000E+0    00.00000E+0    
+
+U(SO4)2:8H2O(s)
+U(SO4)2:8H2O = +1.000U+4      +2.000SO4-2    +8.000H2O      
+      log_k       -12.77            
+      delta_h     -33.920   #kJ/mol 
+#     Enthalpy of formation: -4662.600 kJ/mol  92GRE/FUG
+      -analytic 	-18.71253E+0   00.00000E+0    17.71765E+2    00.00000E+0    00.00000E+0    
 
 U2O7Ba(cr)
-U2O7Ba     = 1.000Ba+2     + 2.000UO2+2     - 6.000H+     + 3.000H2O
-     log_k    21.390     
-     delta_h -193.090    #kJ/mol        
-     # Enthalpy of formation:           -3237.2        #kJ/mol        #92GRE/FUG
-     -analytic -1.24379E+1 0E+0 1.00858E+4 0E+0 0E+0
+U2O7Ba = +1.000Ba+2     +2.000UO2+2    -6.000H+       +3.000H2O      
+      log_k       +21.39            
+      delta_h     -193.090  #kJ/mol 
+#     Enthalpy of formation: -3237.200 kJ/mol  92GRE/FUG
+      -analytic 	-12.43792E+0   00.00000E+0    10.08579E+3    00.00000E+0    00.00000E+0    
 
 U2O7Ba2(cr)
-U2O7Ba2     = 2.000Ba+2     + 2.000UO2+     - 6.000H+     + 3.000H2O
-     log_k    35.350     
-     delta_h -237.344    #kJ/mol        
-     # Enthalpy of formation:           -3740        #kJ/mol        #92GRE/FUG
-     -analytic -6.23082E+0 0E+0 1.23973E+4 0E+0 0E+0
+U2O7Ba2 = +2.000Ba+2     +2.000UO2+     -6.000H+       +3.000H2O      
+      log_k       +35.35            
+      delta_h     -237.344  #kJ/mol 
+#     Enthalpy of formation: -3740.000 kJ/mol  92GRE/FUG
+      -analytic 	-62.30884E-1   00.00000E+0    12.39734E+3    00.00000E+0    00.00000E+0    
 
 U2O7Na2(s)
-U2O7Na2     = 2.000Na+     + 2.000UO2+2     - 6.000H+     + 3.000H2O
-     log_k    22.600     
-     delta_h -172.370    #kJ/mol        
-     # Enthalpy of formation:           -3203.8        #kJ/mol        #92GRE/FUG
-     -analytic -7.59788E+0 0E+0 9.0035E+3 0E+0 0E+0
+U2O7Na2 = +2.000Na+      +2.000UO2+2    -6.000H+       +3.000H2O      
+      log_k       +22.60            
+      delta_h     -172.370  #kJ/mol 
+#     Enthalpy of formation: -3203.800 kJ/mol  92GRE/FUG
+      -analytic 	-75.97928E-1   00.00000E+0    90.03512E+2    00.00000E+0    00.00000E+0    
 
 U3As4(s)
-U3As4     = 3.000UO2+2     - 3.000H2O     + 6.000H+     + 4.000AsO4-3     - 9.500O2
-     log_k   730.640     
-     delta_h -4916.797   #kJ/mol        
-     # Enthalpy of formation:           -720        #kJ/mol        #03GUI/FAN
-     -analytic -1.30745E+2 0E+0 2.56822E+5 0E+0 0E+0
+U3As4 = +3.000UO2+2    +44.000H+      +38.000e-      +4.000AsO4-3   -22.000H2O     
+      log_k       -86.09            
+      delta_h     +398.700  #kJ/mol 
+#     Enthalpy of formation: -720.000  kJ/mol  03GUI/FAN
+      -analytic 	-16.24076E+0   00.00000E+0    -20.82555E+3   00.00000E+0    00.00000E+0    
 
 UAs(s)
-UAs     = 1.000UO2+2     - 0.500H2O     + 1.000H+     + 1.000AsO4-3     - 2.750O2
-     log_k   225.935     
-     delta_h -1496.557   #kJ/mol        
-     # Enthalpy of formation:           -234.3        #kJ/mol        #03GUI/FAN
-     -analytic -3.62501E+1 0E+0 7.81705E+4 0E+0 0E+0
+UAs = +1.000UO2+2    +12.000H+      +11.000e-      +1.000AsO4-3   -6.000H2O      
+      log_k       -10.48            
+      delta_h     +42.140   #kJ/mol 
+#     Enthalpy of formation: -234.300  kJ/mol  03GUI/FAN
+      -analytic 	-30.97389E-1   00.00000E+0    -22.01125E+2   00.00000E+0    00.00000E+0    
 
 UAs2(s)
-UAs2     = 1.000UO2+2     - 2.000H2O     + 4.000H+     + 2.000AsO4-3     - 4.000O2
-     log_k   278.200     
-     delta_h -1923.084   #kJ/mol        
-     # Enthalpy of formation:           -252        #kJ/mol        #03GUI/FAN
-     -analytic -5.87094E+1 0E+0 1.0045E+5 0E+0 0E+0
+UAs2 = +1.000UO2+2    +20.000H+      +16.000e-      +2.000AsO4-3   -10.000H2O     
+      log_k       -65.68            
+      delta_h     +315.020  #kJ/mol 
+#     Enthalpy of formation: -252.000  kJ/mol  03GUI/FAN
+      -analytic 	-10.49087E+0   00.00000E+0    -16.45464E+3   00.00000E+0    00.00000E+0    
 
 UO2(CO3)3Mg2:18H2O(s)
-UO2(CO3)3Mg2:18H2O     = 2.000Mg+2     + 1.000UO2+2     + 3.000CO3-2     + 18.000H2O
-     log_k   -29.010     
-     delta_h  40.570     #kJ/mol        
-     # Enthalpy of formation:           -9164.2        #kJ/mol        #99CHE/EWI
-     -analytic -2.19025E+1 0E+0 -2.11912E+3 0E+0 0E+0
+UO2(CO3)3Mg2:18H2O = +2.000Mg+2     +1.000UO2+2    +3.000CO3-2    +18.000H2O     
+      log_k       -29.01            
+      delta_h     +40.570   #kJ/mol 
+#     Enthalpy of formation: -9164.200 kJ/mol  99CHE/EWI
+      -analytic 	-21.90244E+0   00.00000E+0    -21.19119E+2   00.00000E+0    00.00000E+0    
 
 UO2(CO3)3Na4(cr)
-UO2(CO3)3Na4     = 4.000Na+     + 1.000UO2+2     + 3.000CO3-2
-     log_k   -27.180     #03GUI/FAN
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic -2.718E+1 0E+0 0E+0 0E+0 0E+0
+UO2(CO3)3Na4 = +4.000Na+      +1.000UO2+2    +3.000CO3-2    
+      log_k       -27.18            #03GUI/FAN
+      -analytic 	-27.18000E+0   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
 
 UO2(HPO4):4H2O(cr)
-UO2(HPO4):4H2O     = 1.000UO2+2     - 1.000H+     + 1.000H2(PO4)-     + 4.000H2O
-     log_k    -4.640     #92GRE/FUG
-     delta_h   5.048     #kJ/mol        
-     # Enthalpy of formation:           -3469.968        #kJ/mol        
-     -analytic -3.75563E+0 0E+0 -2.63675E+2 0E+0 0E+0
+UO2(HPO4):4H2O = +1.000UO2+2    -1.000H+       +1.000H2(PO4)- +4.000H2O      
+      log_k       -4.64             #92GRE/FUG
+      delta_h     +5.048    #kJ/mol 
+#     Enthalpy of formation: -3469.967 kJ/mol  
+      -analytic 	-37.55628E-1   00.00000E+0    -26.36754E+1   00.00000E+0    00.00000E+0    
 
 UO2(OH)2(beta)
-UO2(OH)2     = 1.000UO2+2     - 2.000H+     + 2.000H2O
-     log_k     4.930     
-     delta_h  -56.860    #kJ/mol        
-     # Enthalpy of formation:           -1533.8        #kJ/mol        #92GRE/FUG
-     -analytic -5.03143E+0 0E+0 2.97E+3 0E+0 0E+0
+UO2(OH)2 = +1.000UO2+2    -2.000H+       +2.000H2O      
+      log_k       +4.93             
+      delta_h     -56.860   #kJ/mol 
+#     Enthalpy of formation: -1533.800 kJ/mol  92GRE/FUG
+      -analytic 	-50.31444E-1   00.00000E+0    29.70005E+2    00.00000E+0    00.00000E+0    
 
 UO2(Ox):3H2O(s)
-UO2(Ox):3H2O     = 1.000UO2+2     + 1.000Ox-2     + 3.000H2O
-     log_k    -8.930     #05HUM/AND
-     delta_h  -5.160     #kJ/mol        #05HUM/AND
-     # Enthalpy of formation:           -2701.99        #kJ/mol        
-     -analytic -9.83399E+0 0E+0 2.69525E+2 0E+0 0E+0
+UO2(Ox):3H2O = +1.000UO2+2    +1.000Ox-2     +3.000H2O      
+      log_k       -8.93             #05HUM/AND
+      delta_h     -5.160    #kJ/mol 05HUM/AND
+#     Enthalpy of formation: -2701.990 kJ/mol  
+      -analytic 	-98.33993E-1   00.00000E+0    26.95256E+1    00.00000E+0    00.00000E+0    
 
 UO2(SO3)(cr)
-UO2(SO3)     = 1.000UO2+2     + 1.000SO3-2
-     log_k   -15.830     
-     delta_h   6.450     #kJ/mol        
-     # Enthalpy of formation:           -1661        #kJ/mol        #92GRE/FUG
-     -analytic -1.47E+1 0E+0 -3.36906E+2 0E+0 0E+0
+UO2(SO3) = +1.000UO2+2    +1.000SO3-2    
+      log_k       -16.05            
+      delta_h     +10.940   #kJ/mol 
+#     Enthalpy of formation: -1661.000 kJ/mol  92GRE/FUG
+      -analytic 	-14.13339E+0   00.00000E+0    -57.14360E+1   00.00000E+0    00.00000E+0    
 
 UO2(SO4)(cr)
-UO2(SO4)     = 1.000UO2+2     + 1.000SO4-2
-     log_k     1.890     #92GRE/FUG
-     delta_h  -83.200    #kJ/mol        
-     # Enthalpy of formation:           -1845.14        #kJ/mol        #92GRE/FUG
-     -analytic -1.2686E+1 0E+0 4.34583E+3 0E+0 0E+0
+UO2(SO4) = +1.000UO2+2    +1.000SO4-2    
+      log_k       +1.89             
+      delta_h     -83.200   #kJ/mol 
+#     Enthalpy of formation: -1845.140 kJ/mol  92GRE/FUG
+      -analytic 	-12.68601E+0   00.00000E+0    43.45839E+2    00.00000E+0    00.00000E+0    
 
 UO2(SO4):2.5H2O(cr)
-UO2(SO4):2.5H2O     = 1.000UO2+2     + 1.000SO4-2     + 2.500H2O
-     log_k    -1.590     
-     delta_h  -35.915    #kJ/mol        
-     # Enthalpy of formation:           -2607        #kJ/mol        #92GRE/FUG
-     -analytic -7.88203E+0 0E+0 1.87597E+3 0E+0 0E+0
+UO2(SO4):2.5H2O = +1.000UO2+2    +1.000SO4-2    +2.500H2O      
+      log_k       -1.59             
+      delta_h     -35.915   #kJ/mol 
+#     Enthalpy of formation: -2607.000 kJ/mol  92GRE/FUG
+      -analytic 	-78.82038E-1   00.00000E+0    18.75971E+2    00.00000E+0    00.00000E+0    
 
 UO2(SO4):3.5H2O(cr)
-UO2(SO4):3.5H2O     = 1.000UO2+2     + 1.000SO4-2     + 3.500H2O
-     log_k    -1.590     
-     delta_h  -27.145    #kJ/mol        
-     # Enthalpy of formation:           -2901.6        #kJ/mol        #92GRE/FUG
-     -analytic -6.34559E+0 0E+0 1.41788E+3 0E+0 0E+0
+UO2(SO4):3.5H2O = +1.000UO2+2    +1.000SO4-2    +3.500H2O      
+      log_k       -1.59             
+      delta_h     -27.145   #kJ/mol 
+#     Enthalpy of formation: -2901.600 kJ/mol  92GRE/FUG
+      -analytic 	-63.45600E-1   00.00000E+0    14.17882E+2    00.00000E+0    00.00000E+0    
 
 UO2(SO4):3H2O(cr)
-UO2(SO4):3H2O     = 1.000UO2+2     + 1.000SO4-2     + 3.000H2O
-     log_k    -1.500     #92GRE/FUG
-     delta_h  -34.330    #kJ/mol        
-     # Enthalpy of formation:           -2751.5        #kJ/mol        #92GRE/FUG
-     -analytic -7.51435E+0 0E+0 1.79318E+3 0E+0 0E+0
+UO2(SO4):3H2O = +1.000UO2+2    +1.000SO4-2    +3.000H2O      
+      log_k       -1.50             
+      delta_h     -34.330   #kJ/mol 
+#     Enthalpy of formation: -2751.500 kJ/mol  92GRE/FUG
+      -analytic 	-75.14358E-1   00.00000E+0    17.93181E+2    00.00000E+0    00.00000E+0    
 
 UO2.25(s)
-UO2.25     = 1.000U+4     - 4.000H+     + 2.000H2O     + 0.125O2
-     log_k   -11.748     
-     delta_h  -36.377    #kJ/mol        
-     # Enthalpy of formation:           -1128        #kJ/mol        #92GRE/FUG
-     -analytic -1.81205E+1 0E+0 1.90011E+3 0E+0 0E+0
+UO2.25 = +1.000U+4      -4.500H+       -0.500e-       +2.250H2O      
+      log_k       -1.00             
+      delta_h     -106.318  #kJ/mol 
+#     Enthalpy of formation: -1128.000 kJ/mol  92GRE/FUG
+      -analytic 	-19.62611E+0   00.00000E+0    55.53376E+2    00.00000E+0    00.00000E+0    
 
 UO2.34(beta)
-UO2.34     = 1.000U+4     - 4.000H+     + 2.000H2O     + 0.170O2
-     log_k   -13.987     
-     delta_h  -22.008    #kJ/mol        
-     # Enthalpy of formation:           -1141        #kJ/mol        #03GUI/FAN
-     -analytic -1.78422E+1 0E+0 1.14953E+3 0E+0 0E+0
+UO2.34 = +1.000U+4      -4.680H+       -0.680e-       +2.340H2O      
+      log_k       +0.95             
+      delta_h     -119.042  #kJ/mol 
+#     Enthalpy of formation: -1141.000 kJ/mol  03GUI/FAN
+      -analytic 	-19.90526E+0   00.00000E+0    62.17997E+2    00.00000E+0    00.00000E+0    
 
 UO2.67(s)
-UO2.67     = 1.000U+4     - 4.000H+     + 2.000H2O     + 0.335O2
-     log_k   -21.953     
-     delta_h  25.618     #kJ/mol        
-     # Enthalpy of formation:           -1191.6        #kJ/mol        #92GRE/FUG
-     -analytic -1.74652E+1 0E+0 -1.33813E+3 0E+0 0E+0
+UO2.67 = +1.000U+4      -5.340H+       -1.340e-       +2.670H2O      
+      log_k       +7.00             
+      delta_h     -162.766  #kJ/mol 
+#     Enthalpy of formation: -1191.600 kJ/mol  92GRE/FUG
+      -analytic 	-21.51538E+0   00.00000E+0    85.01860E+2    00.00000E+0    00.00000E+0    
 
 UO2:2H2O(am)
-UO2:2H2O     = 1.000U+4     - 4.000H+     + 4.000H2O
-     log_k     1.500     #03GUI/FAN
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 1.5E+0 0E+0 0E+0 0E+0 0E+0
+UO2:2H2O = +1.000U+4      -4.000H+       +4.000H2O      
+      log_k       +1.50             #20GRE/GAO
+      -analytic 	15.00000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
 
 UO3(alfa)
-UO3     = 1.000UO2+2     - 2.000H+     + 1.000H2O
-     log_k     9.520     
-     delta_h  -92.420    #kJ/mol        
-     # Enthalpy of formation:           -1212.41        #kJ/mol        #03GUI/FAN
-     -analytic -6.67127E+0 0E+0 4.82743E+3 0E+0 0E+0
+UO3 = +1.000UO2+2    -2.000H+       +1.000H2O      
+      log_k       +9.52             
+      delta_h     -92.420   #kJ/mol 
+#     Enthalpy of formation: -1212.410 kJ/mol  03GUI/FAN
+      -analytic 	-66.71289E-1   00.00000E+0    48.27433E+2    00.00000E+0    00.00000E+0    
 
 UO3(beta)
-UO3     = 1.000UO2+2     - 2.000H+     + 1.000H2O
-     log_k     8.300     
-     delta_h  -84.530    #kJ/mol        
-     # Enthalpy of formation:           -1220.3        #kJ/mol        #92GRE/FUG
-     -analytic -6.509E+0 0E+0 4.4153E+3 0E+0 0E+0
+UO3 = +1.000UO2+2    -2.000H+       +1.000H2O      
+      log_k       +8.30             
+      delta_h     -84.530   #kJ/mol 
+#     Enthalpy of formation: -1220.300 kJ/mol  92GRE/FUG
+      -analytic 	-65.09020E-1   00.00000E+0    44.15309E+2    00.00000E+0    00.00000E+0    
+
+UO3:0.9H2O(s)
+UO3:0.9H2O = +1.000UO2+2    -2.000H+       +1.900H2O      
+      log_k       +5.00             
+      delta_h     -55.777   #kJ/mol 
+#     Enthalpy of formation: -1506.300 kJ/mol  92GRE/FUG
+      -analytic 	-47.71711E-1   00.00000E+0    29.13436E+2    00.00000E+0    00.00000E+0    
 
 UO3Na(s)
-UO3Na     = 1.000Na+     + 1.000UO2+     - 2.000H+     + 1.000H2O
-     log_k     8.340     
-     delta_h  -56.397    #kJ/mol        
-     # Enthalpy of formation:           -1494.9        #kJ/mol        #92GRE/FUG
-     -analytic -1.54032E+0 0E+0 2.94582E+3 0E+0 0E+0
+UO3Na = +1.000Na+      +1.000UO2+     -2.000H+       +1.000H2O      
+      log_k       +8.34             
+      delta_h     -56.397   #kJ/mol 
+#     Enthalpy of formation: -1494.900 kJ/mol  92GRE/FUG
+      -analytic 	-15.40330E-1   00.00000E+0    29.45820E+2    00.00000E+0    00.00000E+0    
 
 UO4Ba(s)
-UO4Ba     = 1.000Ba+2     + 1.000UO2+2     - 4.000H+     + 2.000H2O
-     log_k    17.640     
-     delta_h -131.660    #kJ/mol        
-     # Enthalpy of formation:           -1993.8        #kJ/mol        #92GRE/FUG
-     -analytic -5.42581E+0 0E+0 6.87707E+3 0E+0 0E+0
+UO4Ba = +1.000Ba+2     +1.000UO2+2    -4.000H+       +2.000H2O      
+      log_k       +17.64            
+      delta_h     -131.660  #kJ/mol 
+#     Enthalpy of formation: -1993.800 kJ/mol  92GRE/FUG
+      -analytic 	-54.25842E-1   00.00000E+0    68.77081E+2    00.00000E+0    00.00000E+0    
 
 UO4Ca(cr)
-UO4Ca     = 1.000Ca+2     + 1.000UO2+2     - 4.000H+     + 2.000H2O
-     log_k    15.930     
-     delta_h -131.360    #kJ/mol        
-     # Enthalpy of formation:           -2002.3        #kJ/mol        #92GRE/FUG
-     -analytic -7.08325E+0 0E+0 6.8614E+3 0E+0 0E+0
+UO4Ca = +1.000Ca+2     +1.000UO2+2    -4.000H+       +2.000H2O      
+      log_k       +15.93            
+      delta_h     -131.360  #kJ/mol 
+#     Enthalpy of formation: -2002.300 kJ/mol  92GRE/FUG
+      -analytic 	-70.83284E-1   00.00000E+0    68.61411E+2    00.00000E+0    00.00000E+0    
 
 UO4Li2(s)
-UO4Li2     = 2.000Li+     + 1.000UO2+2     - 4.000H+     + 2.000H2O
-     log_k    27.940     
-     delta_h -179.400    #kJ/mol        
-     # Enthalpy of formation:           -1968.2        #kJ/mol        #92GRE/FUG
-     -analytic -3.48948E+0 0E+0 9.3707E+3 0E+0 0E+0
+UO4Li2 = +1.000UO2+2    -4.000H+       +2.000H2O      +2.000Li+      
+      log_k       +27.94            
+      delta_h     -179.400  #kJ/mol 
+#     Enthalpy of formation: -1968.200 kJ/mol  92GRE/FUG
+      -analytic 	-34.89531E-1   00.00000E+0    93.70715E+2    00.00000E+0    00.00000E+0    
 
 UO4Mg(cr)
-UO4Mg     = 1.000Mg+2     + 1.000UO2+2     - 4.000H+     + 2.000H2O
-     log_k    23.230     
-     delta_h -200.360    #kJ/mol        
-     # Enthalpy of formation:           -1857.3        #kJ/mol        #92GRE/FUG
-     -analytic -1.18715E+1 0E+0 1.04655E+4 0E+0 0E+0
+UO4Mg = +1.000Mg+2     +1.000UO2+2    -4.000H+       +2.000H2O      
+      log_k       +23.23            
+      delta_h     -200.360  #kJ/mol 
+#     Enthalpy of formation: -1857.300 kJ/mol  92GRE/FUG
+      -analytic 	-11.87157E+0   00.00000E+0    10.46553E+3    00.00000E+0    00.00000E+0    
 
 UO4Na2(alfa)
-UO4Na2     = 2.000Na+     + 1.000UO2+2     - 4.000H+     + 2.000H2O
-     log_k    30.030     
-     delta_h -173.640    #kJ/mol        
-     # Enthalpy of formation:           -1897.7        #kJ/mol        #92GRE/FUG
-     -analytic -3.90378E-1 0E+0 9.06984E+3 0E+0 0E+0
+UO4Na2 = +2.000Na+      +1.000UO2+2    -4.000H+       +2.000H2O      
+      log_k       +30.03            
+      delta_h     -173.640  #kJ/mol 
+#     Enthalpy of formation: -1897.700 kJ/mol  92GRE/FUG
+      -analytic 	-39.04222E-2   00.00000E+0    90.69849E+2    00.00000E+0    00.00000E+0    
 
 UO4Na3(cr)
-UO4Na3     = 3.000Na+     + 1.000UO2+     - 4.000H+     + 2.000H2O
-     log_k    56.280     
-     delta_h -293.807    #kJ/mol        
-     # Enthalpy of formation:           -2024        #kJ/mol        #92GRE/FUG
-     -analytic 4.8073E+0 0E+0 1.53466E+4 0E+0 0E+0
+UO4Na3 = +3.000Na+      +1.000UO2+     -4.000H+       +2.000H2O      
+      log_k       +56.28            
+      delta_h     -293.807  #kJ/mol 
+#     Enthalpy of formation: -2024.000 kJ/mol  92GRE/FUG
+      -analytic 	48.07223E-1    00.00000E+0    15.34661E+3    00.00000E+0    00.00000E+0    
 
 UO4Sr(alfa)
-UO4Sr     = 1.000Sr+2     + 1.000UO2+2     - 4.000H+     + 2.000H2O
-     log_k    19.160     
-     delta_h -151.960    #kJ/mol        
-     # Enthalpy of formation:           -1989.6        #kJ/mol        #92GRE/FUG
-     -analytic -7.46221E+0 0E+0 7.93741E+3 0E+0 0E+0
+UO4Sr = +1.000Sr+2     +1.000UO2+2    -4.000H+       +2.000H2O      
+      log_k       +19.16            
+      delta_h     -151.960  #kJ/mol 
+#     Enthalpy of formation: -1989.600 kJ/mol  92GRE/FUG
+      -analytic 	-74.62249E-1   00.00000E+0    79.37424E+2    00.00000E+0    00.00000E+0    
 
 UO6Ba3(cr)
-UO6Ba3     = 3.000Ba+2     + 1.000UO2+2     - 8.000H+     + 4.000H2O
-     log_k    92.700     
-     delta_h -556.320    #kJ/mol        
-     # Enthalpy of formation:           -3210.4        #kJ/mol        #92GRE/FUG
-     -analytic -4.76294E+0 0E+0 2.90586E+4 0E+0 0E+0
-
-US2(cr)
-US2     = 1.000U+4     - 2.000H+     + 2.000HS-
-     log_k    -2.430     
-     delta_h -103.400    #kJ/mol        
-     # Enthalpy of formation:           -520.4        #kJ/mol        #92GRE/FUG
-     -analytic -2.05449E+1 0E+0 5.40095E+3 0E+0 0E+0
-
-USe2(beta)
-USe2     = 1.000U+4     - 2.000H+     + 2.000HSe-
-     log_k     2.820     
-     delta_h -135.600    #kJ/mol        
-     # Enthalpy of formation:           -427        #kJ/mol        #92GRE/FUG
-     -analytic -2.09361E+1 0E+0 7.08287E+3 0E+0 0E+0
+UO6Ba3 = +3.000Ba+2     +1.000UO2+2    -8.000H+       +4.000H2O      
+      log_k       +92.70            
+      delta_h     -556.320  #kJ/mol 
+#     Enthalpy of formation: -3210.400 kJ/mol  92GRE/FUG
+      -analytic 	-47.63080E-1   00.00000E+0    29.05862E+3    00.00000E+0    00.00000E+0    
 
 Uraninite
-UO2     = 1.000U+4     - 4.000H+     + 2.000H2O
-     log_k    -4.850     
-     delta_h  -77.860    #kJ/mol        
-     # Enthalpy of formation:           -1085        #kJ/mol        #92GRE/FUG
-     -analytic -1.84905E+1 0E+0 4.06691E+3 0E+0 0E+0
+UO2 = +1.000U+4      -4.000H+       +2.000H2O      
+      log_k       -4.85             
+      delta_h     -77.860   #kJ/mol 
+#     Enthalpy of formation: -1085.000 kJ/mol  92GRE/FUG
+      -analytic 	-18.49049E+0   00.00000E+0    40.66911E+2    00.00000E+0    00.00000E+0    
 
 Uranophane
-Ca(UO2)2(SiO3OH)2:5H2O     = 1.000Ca+2     + 2.000UO2+2     - 6.000H+     + 2.000H4(SiO4)     + 5.000H2O
-     log_k     9.420     #92NGU/SIL
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic 9.42E+0 0E+0 0E+0 0E+0 0E+0
+Ca(UO2)2(SiO3OH)2:5H2O = +1.000Ca+2     +2.000UO2+2    -6.000H+       +2.000H4(SiO4) +5.000H2O      
+      log_k       +11.52            #20GRE/GAO
+      -analytic 	11.52000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
+US2(cr)
+US2 = +1.000U+4      -2.000H+       +2.000HS-      
+      log_k       -2.43             
+      delta_h     -103.400  #kJ/mol 
+#     Enthalpy of formation: -520.400  kJ/mol  92GRE/FUG
+      -analytic 	-20.54490E+0   00.00000E+0    54.00958E+2    00.00000E+0    00.00000E+0    
+
+USe2(beta)
+USe2 = +1.000U+4      -2.000H+       +2.000HSe-     
+      log_k       +2.82             
+      delta_h     -135.600  #kJ/mol 
+#     Enthalpy of formation: -427.000  kJ/mol  92GRE/FUG
+      -analytic 	-20.93610E+0   00.00000E+0    70.82881E+2    00.00000E+0    00.00000E+0    
 
 Vaesite
-NiS2     = 1.000Ni+2     + 2.000HS-     - 1.000H2O     + 0.500O2
-     log_k   -60.960     
-     delta_h  320.151    #kJ/mol        
-     # Enthalpy of formation:           -128        #kJ/mol        #05GAM/BUG
-     -analytic -4.87203E+0 0E+0 -1.67226E+4 0E+0 0E+0
+NiS2 = +1.000Ni+2     -2.000H+       -2.000e-       +2.000HS-      
+      log_k       -17.97            
+      delta_h     +40.388   #kJ/mol 
+#     Enthalpy of formation: -128.000  kJ/mol  05GAM/BUG
+      -analytic 	-10.89433E+0   00.00000E+0    -21.09612E+2   00.00000E+0    00.00000E+0    
 
 Valentinite
-Sb2O3     = 2.000Sb(OH)3     - 3.000H2O
-     log_k    -8.480     #52GAY/GAR in 76BAE/MES
-     delta_h  18.500     #kJ/mol        
-     # Enthalpy of formation:           -708.77        #kJ/mol        #62MAH in 03ZOT/SHI
-     -analytic -5.23894E+0 0E+0 -9.66321E+2 0E+0 0E+0
+Sb2O3 = +2.000Sb(OH)3  -3.000H2O      
+      log_k       -8.48             
+      delta_h     +18.474   #kJ/mol 
+#     Enthalpy of formation: -708.770  kJ/mol  62MAH in 03ZOT/SHI
+      -analytic 	-52.43494E-1   00.00000E+0    -96.49642E+1   00.00000E+0    00.00000E+0    
 
 Vaterite
-CaCO3     = 1.000Ca+2     + 1.000CO3-2
-     log_k    -7.900     
-     delta_h  -14.930    #kJ/mol        
-     # Enthalpy of formation:           -1203.3        #kJ/mol        #87GAR/PAR
-     -analytic -1.05156E+1 0E+0 7.79847E+2 0E+0 0E+0
-
-Vermiculite-Ca
-Ca0.43Mg3Si3.14Al0.86O10(OH)2     = 0.430Ca+2     + 3.000Mg+2     + 0.860Al+3     - 9.440H+     + 3.140H4(SiO4)     - 0.560H2O
-     log_k    39.550     
-     delta_h -377.538    #kJ/mol        
-     # Enthalpy of formation:           -6148.06        #kJ/mol        #15BLA/VIE
-     -analytic -2.65917E+1 0E+0 1.97202E+4 0E+0 0E+0
-
-Vermiculite-K
-K0.86Mg3.00Si3.14Al0.86O10(OH)2     = 3.000Mg+2     + 0.860K+     + 0.860Al+3     - 9.440H+     + 3.140H4(SiO4)     - 0.560H2O
-     log_k    37.440     
-     delta_h -335.539    #kJ/mol        
-     # Enthalpy of formation:           -6173.41        #kJ/mol        #15BLA/VIE
-     -analytic -2.13438E+1 0E+0 1.75264E+4 0E+0 0E+0
-
-Vermiculite-Mg
-Mg0.43Mg3Si3.14Al0.86O10(OH)2     = 3.430Mg+2     + 0.860Al+3     - 9.440H+     + 3.140H4(SiO4)     - 0.560H2O
-     log_k    38.040     
-     delta_h -379.808    #kJ/mol        
-     # Enthalpy of formation:           -6113.11        #kJ/mol        #15BLA/VIE
-     -analytic -2.84994E+1 0E+0 1.98387E+4 0E+0 0E+0
-
-Vermiculite-Na
-Na0.86Mg3.00Si3.14Al0.86O10(OH)2     = 3.000Mg+2     + 0.860Na+     + 0.860Al+3     - 9.440H+     + 3.140H4(SiO4)     - 0.560H2O
-     log_k    38.390     
-     delta_h -355.541    #kJ/mol        
-     # Enthalpy of formation:           -6143.26        #kJ/mol        #15BLA/VIE
-     -analytic -2.3898E+1 0E+0 1.85712E+4 0E+0 0E+0
+CaCO3 = +1.000Ca+2     +1.000CO3-2    
+      log_k       -7.90             
+      delta_h     -14.930   #kJ/mol 
+#     Enthalpy of formation: -1203.300 kJ/mol  87GAR/PAR
+      -analytic 	-10.51562E+0   00.00000E+0    77.98482E+1    00.00000E+0    00.00000E+0    
 
 Vermiculite_SO
-(Ca0.445)(Si2.778Al1.222)(Al0.216Fe0.226Fe0.028Mg2.475)O10(OH)2     = 0.445Ca+2     + 2.475Mg+2     + 0.226Fe+3     + 1.438Al+3     + 2.778H4(SiO4)     + 0.028Fe+2     + 0.888H2O     - 10.888H+
-     log_k    45.910     
-     delta_h -463.877    #kJ/mol        
-     # Enthalpy of formation:           -6034.41        #kJ/mol        #13GAI/BLA
-     -analytic -3.53576E+1 0E+0 2.42299E+4 0E+0 0E+0
+(Ca0.445)(Si2.778Al1.222)(Al0.216Fe0.226Fe0.028Mg2.475)O10(OH)2 = +0.445Ca+2     +2.475Mg+2     +0.226Fe+3     +0.028Fe+2     +1.438Al+3     -10.888H+      +2.778H4(SiO4) +0.888H2O      
+      log_k       +45.88            
+      delta_h     -464.124  #kJ/mol 
+#     Enthalpy of formation: -6034.410 kJ/mol  13GAI/BLA
+      -analytic 	-35.43103E+0   00.00000E+0    24.24288E+3    00.00000E+0    00.00000E+0    
+      -Vm       148.360
+
+Vermiculite-Ca
+Ca0.43Mg3Si3.14Al0.86O10(OH)2 = +0.430Ca+2     +3.000Mg+2     +0.860Al+3     -9.440H+       +3.140H4(SiO4) -0.560H2O      
+      log_k       +39.55            
+      delta_h     -377.538  #kJ/mol 
+#     Enthalpy of formation: -6148.060 kJ/mol  15BLA/VIE
+      -analytic 	-26.59182E+0   00.00000E+0    19.72018E+3    00.00000E+0    00.00000E+0    
+      -Vm       149.800
+
+Vermiculite-K
+K0.86Mg3.00Si3.14Al0.86O10(OH)2 = +3.000Mg+2     +0.860K+       +0.860Al+3     -9.440H+       +3.140H4(SiO4) -0.560H2O      
+      log_k       +37.44            
+      delta_h     -335.539  #kJ/mol 
+#     Enthalpy of formation: -6173.410 kJ/mol  15BLA/VIE
+      -analytic 	-21.34391E+0   00.00000E+0    17.52642E+3    00.00000E+0    00.00000E+0    
+      -Vm       147.560
+
+Vermiculite-Mg
+Mg0.43Mg3Si3.14Al0.86O10(OH)2 = +3.430Mg+2     +0.860Al+3     -9.440H+       +3.140H4(SiO4) -0.560H2O      
+      log_k       +38.04            
+      delta_h     -379.808  #kJ/mol 
+#     Enthalpy of formation: -6113.110 kJ/mol  15BLA/VIE
+      -analytic 	-28.49951E+0   00.00000E+0    19.83875E+3    00.00000E+0    00.00000E+0    
+      -Vm       139.690
+
+Vermiculite-Na
+Na0.86Mg3.00Si3.14Al0.86O10(OH)2 = +3.000Mg+2     +0.860Na+      +0.860Al+3     -9.440H+       +3.140H4(SiO4) -0.560H2O      
+      log_k       +38.39            
+      delta_h     -355.541  #kJ/mol 
+#     Enthalpy of formation: -6143.260 kJ/mol  15BLA/VIE
+      -analytic 	-23.89811E+0   00.00000E+0    18.57120E+3    00.00000E+0    00.00000E+0    
+      -Vm       145.710
 
 Vivianite
-Fe3(PO4)2:8H2O     = 3.000Fe+2     - 4.000H+     + 2.000H2(PO4)-     + 8.000H2O
-     log_k     3.120     
-     delta_h  -9.561     #kJ/mol        
-     # Enthalpy of formation:           -5152.279        #kJ/mol        
-     -analytic 1.44499E+0 0E+0 4.99405E+2 0E+0 0E+0
+Fe3(PO4)2:8H2O = +3.000Fe+2     -4.000H+       +2.000H2(PO4)- +8.000H2O      
+      log_k       +3.12             #20LEM/PAL
+      -analytic 	31.20000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
 
 Wairakite
-CaAl2Si4O12:2H2O     = 1.000Ca+2     + 2.000Al+3     - 8.000H+     + 4.000H4(SiO4)     - 2.000H2O
-     log_k    14.440     
-     delta_h -246.216    #kJ/mol        
-     # Enthalpy of formation:           -6646.7        #kJ/mol        #96KIS/NAV
-     -analytic -2.86951E+1 0E+0 1.28607E+4 0E+0 0E+0
+CaAl2Si4O12:2H2O = +1.000Ca+2     +2.000Al+3     -8.000H+       +4.000H4(SiO4) -2.000H2O      
+      log_k       +14.42            
+      delta_h     -246.216  #kJ/mol 
+#     Enthalpy of formation: -6646.700 kJ/mol  96KIS/NAV
+      -analytic 	-28.71519E+0   00.00000E+0    12.86076E+3    00.00000E+0    00.00000E+0    
+      -Vm       193.560
 
 Witherite
-Ba(CO3)     = 1.000Ba+2     + 1.000CO3-2
-     log_k    -8.560     #86BUS/PLU
-     delta_h   2.941     #kJ/mol        #86BUS/PLU
-     # Enthalpy of formation:           -1212.971        #kJ/mol        
-     -analytic -8.04476E+0 0E+0 -1.53619E+2 0E+0 0E+0
+Ba(CO3) = +1.000Ba+2     +1.000CO3-2    
+      log_k       -8.56             #86BUS/PLU
+      delta_h     +2.941    #kJ/mol 86BUS/PLU
+#     Enthalpy of formation: -1212.971 kJ/mol  
+      -analytic 	-80.44759E-1   00.00000E+0    -15.36191E+1   00.00000E+0    00.00000E+0    
 
 Xonotlite
-Ca6Si6O17(OH)2     = 6.000Ca+2     - 12.000H+     + 6.000H4(SiO4)     - 5.000H2O
-     log_k    91.340     #10BLA/BOU1
-     delta_h -573.864    #kJ/mol        
-     # Enthalpy of formation:           -10022.15        #kJ/mol        #56NEW
-     -analytic -9.19651E+0 0E+0 2.9975E+4 0E+0 0E+0
+Ca6Si6O17(OH)2 = +6.000Ca+2     -12.000H+      +6.000H4(SiO4) -5.000H2O      
+      log_k       +91.34            #10BLA/BOU1
+      delta_h     -573.864  #kJ/mol 
+#     Enthalpy of formation: -10022.150kJ/mol  56NEW
+      -analytic 	-91.96657E-1   00.00000E+0    29.97500E+3    00.00000E+0    00.00000E+0    
+      -Vm       256.900
 
 Zeolite_CaP
-Ca2Al4Si4O16:9H2O     = 2.000Ca+2     + 4.000Al+3     - 16.000H+     + 4.000H4(SiO4)     + 9.000H2O
-     log_k    45.150     #09BLA
-     delta_h -527.736    #kJ/mol        
-     # Enthalpy of formation:           -11129.11        #kJ/mol        #09BLA
-     -analytic -4.73052E+1 0E+0 2.75655E+4 0E+0 0E+0
+Ca2Al4Si4O16:9H2O = +2.000Ca+2     +4.000Al+3     -16.000H+      +4.000H4(SiO4) +9.000H2O      
+      log_k       +45.15            #09BLA
+      delta_h     -527.736  #kJ/mol 
+#     Enthalpy of formation: -11129.110kJ/mol  09BLA
+      -analytic 	-47.30538E+0   00.00000E+0    27.56557E+3    00.00000E+0    00.00000E+0    
+      -Vm       305.700
+
+Zn(cr)
+Zn = +1.000Zn+2     +2.000e-       
+      log_k       +25.79            
+      delta_h     -153.390  #kJ/mol 
+#     Enthalpy of formation: +0.000    kJ/mol  89COX/WAG
+      -analytic 	-10.82774E-1   00.00000E+0    80.12118E+2    00.00000E+0    00.00000E+0    
 
 Zn(SeO4):6H2O(s)
-Zn(SeO4):6H2O     = 1.000Zn+2     + 1.000SeO4-2     + 6.000H2O
-     log_k    -1.538     #05OLI/NOL
-     delta_h  -13.330    #kJ/mol        
-     # Enthalpy of formation:           -2458.54        #kJ/mol        #05OLI/NOL
-     -analytic -3.87331E+0 0E+0 6.96273E+2 0E+0 0E+0
+Zn(SeO4):6H2O = +1.000Zn+2     +1.000SeO4-2   +6.000H2O      
+      log_k       -1.54             #05OLI/NOL
+      delta_h     -13.330   #kJ/mol 
+#     Enthalpy of formation: -2458.540 kJ/mol  05OLI/NOL
+      -analytic 	-38.75316E-1   00.00000E+0    69.62744E+1    00.00000E+0    00.00000E+0    
 
 Zn3(AsO4)2(s)
-Zn3(AsO4)2     = 3.000Zn+2     + 2.000AsO4-3
-     log_k   -27.450     
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic -2.745E+1 0E+0 0E+0 0E+0 0E+0
+Zn3(AsO4)2 = +3.000Zn+2     +2.000AsO4-3   
+      log_k       -27.45            
+      -analytic 	-27.45000E+0   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
 
 ZnB2O4(s)
-ZnB2O4     = 1.000Zn+2     + 2.000B(OH)4-     - 4.000H2O
-     log_k   -10.190     #91BAL/NOR
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic -1.019E+1 0E+0 0E+0 0E+0 0E+0
-
-Zr(HPO4)2(alfa)
-Zr(HPO4)2     = - 2.000H+     + 2.000H2(PO4)-     + 1.000Zr+4
-     log_k   -32.270     
-     delta_h  -47.500    #kJ/mol        
-     # Enthalpy of formation:           -3166.2        #kJ/mol        #05BRO/CUR
-     -analytic -4.05916E+1 0E+0 2.48109E+3 0E+0 0E+0
-
-Zr(HPO4)2:H2O(cr)
-Zr(HPO4)2:H2O     = - 2.000H+     + 2.000H2(PO4)-     + 1.000Zr+4     + 1.000H2O
-     log_k   -27.080     #05BRO/CUR
-     delta_h  -33.430    #kJ/mol        
-     # Enthalpy of formation:           -3466.1        #kJ/mol        #05BRO/CUR
-     -analytic -3.29367E+1 0E+0 1.74617E+3 0E+0 0E+0
-
-Zr(OH)4(am,aged)
-Zr(OH)4     = - 4.000H+     + 1.000Zr+4     + 4.000H2O
-     log_k    -5.550     #Recalculated from 04EKB/KAL in 05BRO/CUR
-     # delta_h  0.000     #kJ/mol        
-     # Enthalpy of formation:                   #kJ/mol        
-     -analytic -5.55E+0 0E+0 0E+0 0E+0 0E+0
-
-Zr(OH)4(am,fresh)
-Zr(OH)4     = - 4.000H+     + 1.000Zr+4     + 4.000H2O
-     log_k    -3.240     #05BRO/CUR
-     delta_h  -89.620    #kJ/mol        
-     # Enthalpy of formation:           -1662.2        #kJ/mol        #05BRO/CUR
-     -analytic -1.89407E+1 0E+0 4.68117E+3 0E+0 0E+0
-
-Zr(SO4)2(cr)
-Zr(SO4)2     = 2.000SO4-2     + 1.000Zr+4
-     log_k     1.240     
-     delta_h -181.980    #kJ/mol        
-     # Enthalpy of formation:           -2245.2        #kJ/mol        #05BRO/CUR
-     -analytic -3.06415E+1 0E+0 9.50546E+3 0E+0 0E+0
-
-Zr(SO4)2:4H2O(s)
-Zr(SO4)2:4H2O     = 2.000SO4-2     + 1.000Zr+4     + 4.000H2O
-     log_k    -7.650     
-     delta_h  -99.600    #kJ/mol        
-     # Enthalpy of formation:           -3470.9        #kJ/mol        #05BRO/CUR
-     -analytic -2.50991E+1 0E+0 5.20246E+3 0E+0 0E+0
+ZnB2O4 = +1.000Zn+2     +2.000B(OH)4-  -4.000H2O      
+      log_k       -10.19            #91BAL/NOR
+      -analytic 	-10.19000E+0   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
 
 Zr(cr)
-Zr     = 1.000Zr+4     + 2.000H2O     - 4.000H+     - 1.000O2
-     log_k   178.570     
-     delta_h -1168.026   #kJ/mol        
-     # Enthalpy of formation:           0        #kJ/mol        #05BRO/CUR
-     -analytic -2.60591E+1 0E+0 6.10102E+4 0E+0 0E+0
+Zr = +4.000e-       +1.000Zr+4     
+      log_k       +92.59            
+      delta_h     -608.500  #kJ/mol 
+#     Enthalpy of formation: +0.000    kJ/mol  05BRO/CUR
+      -analytic 	-14.01462E+0   00.00000E+0    31.78417E+3    00.00000E+0    00.00000E+0    
+
+Zr(HPO4)2(alfa)
+Zr(HPO4)2 = -2.000H+       +2.000H2(PO4)- +1.000Zr+4     
+      log_k       -32.27            
+      delta_h     -47.500   #kJ/mol 
+#     Enthalpy of formation: -3166.200 kJ/mol  05BRO/CUR
+      -analytic 	-40.59164E+0   00.00000E+0    24.81098E+2    00.00000E+0    00.00000E+0    
+
+Zr(HPO4)2:H2O(cr)
+Zr(HPO4)2:H2O = -2.000H+       +2.000H2(PO4)- +1.000Zr+4     +1.000H2O      
+      log_k       -27.08            #05BRO/CUR
+      delta_h     -33.430   #kJ/mol 
+#     Enthalpy of formation: -3466.100 kJ/mol  05BRO/CUR
+      -analytic 	-32.93668E+0   00.00000E+0    17.46171E+2    00.00000E+0    00.00000E+0    
+
+Zr(OH)4(am,aged)
+Zr(OH)4 = -4.000H+       +1.000Zr+4     +4.000H2O      
+      log_k       -5.55             #Recalculated from 04EKB/KAL in 05BRO/CUR
+      -analytic 	-55.50000E-1   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
+Zr(OH)4(am,fresh)
+Zr(OH)4 = -4.000H+       +1.000Zr+4     +4.000H2O      
+      log_k       -3.24             #05BRO/CUR
+      delta_h     -89.620   #kJ/mol 
+#     Enthalpy of formation: -1662.200 kJ/mol  05BRO/CUR
+      -analytic 	-18.94075E+0   00.00000E+0    46.81179E+2    00.00000E+0    00.00000E+0    
+
+Zr(SO4)2(cr)
+Zr(SO4)2 = +2.000SO4-2    +1.000Zr+4     
+      log_k       +1.24             
+      delta_h     -181.980  #kJ/mol 
+#     Enthalpy of formation: -2245.200 kJ/mol  05BRO/CUR
+      -analytic 	-30.64153E+0   00.00000E+0    95.05477E+2    00.00000E+0    00.00000E+0    
+
+Zr(SO4)2:4H2O(s)
+Zr(SO4)2:4H2O = +2.000SO4-2    +1.000Zr+4     +4.000H2O      
+      log_k       -7.65             
+      delta_h     -99.600   #kJ/mol 
+#     Enthalpy of formation: -3470.900 kJ/mol  05BRO/CUR
+      -analytic 	-25.09917E+0   00.00000E+0    52.02470E+2    00.00000E+0    00.00000E+0    
 
 ZrBr4(cr)
-ZrBr4     = 4.000Br-     + 1.000Zr+4
-     log_k    38.520     
-     delta_h -334.640    #kJ/mol        
-     # Enthalpy of formation:           -759.5        #kJ/mol        #05BRO/CUR
-     -analytic -2.01063E+1 0E+0 1.74794E+4 0E+0 0E+0
+ZrBr4 = +4.000Br-      +1.000Zr+4     
+      log_k       +38.52            
+      delta_h     -334.640  #kJ/mol 
+#     Enthalpy of formation: -759.500  kJ/mol  05BRO/CUR
+      -analytic 	-20.10641E+0   00.00000E+0    17.47946E+3    00.00000E+0    00.00000E+0    
 
 ZrCl(s)
-ZrCl     = 1.000Cl-     + 1.000Zr+4     + 1.500H2O     - 3.000H+     - 0.750O2
-     log_k   133.725     
-     delta_h -904.025    #kJ/mol        
-     # Enthalpy of formation:           -291.2        #kJ/mol        #05BRO/CUR
-     -analytic -2.46531E+1 0E+0 4.72204E+4 0E+0 0E+0
+ZrCl = +3.000e-       +1.000Cl-      +1.000Zr+4     
+      log_k       +69.24            
+      delta_h     -484.380  #kJ/mol 
+#     Enthalpy of formation: -291.200  kJ/mol  05BRO/CUR
+      -analytic 	-15.61973E+0   00.00000E+0    25.30093E+3    00.00000E+0    00.00000E+0    
 
 ZrCl2(s)
-ZrCl2     = 2.000Cl-     + 1.000Zr+4     + 1.000H2O     - 2.000H+     - 0.500O2
-     log_k    94.640     
-     delta_h -679.623    #kJ/mol        
-     # Enthalpy of formation:           -542.8        #kJ/mol        #05BRO/CUR
-     -analytic -2.44247E+1 0E+0 3.54991E+4 0E+0 0E+0
+ZrCl2 = +2.000e-       +2.000Cl-      +1.000Zr+4     
+      log_k       +51.65            
+      delta_h     -399.860  #kJ/mol 
+#     Enthalpy of formation: -542.800  kJ/mol  05BRO/CUR
+      -analytic 	-18.40246E+0   00.00000E+0    20.88614E+3    00.00000E+0    00.00000E+0    
 
 ZrCl3(s)
-ZrCl3     = 3.000Cl-     + 1.000Zr+4     + 0.500H2O     - 1.000H+     - 0.250O2
-     log_k    62.215     
-     delta_h -489.522    #kJ/mol        
-     # Enthalpy of formation:           -760.1        #kJ/mol        #05BRO/CUR
-     -analytic -2.35454E+1 0E+0 2.55695E+4 0E+0 0E+0
+ZrCl3 = +1.000e-       +3.000Cl-      +1.000Zr+4     
+      log_k       +40.72            
+      delta_h     -349.640  #kJ/mol 
+#     Enthalpy of formation: -760.100  kJ/mol  05BRO/CUR
+      -analytic 	-20.53430E+0   00.00000E+0    18.26297E+3    00.00000E+0    00.00000E+0    
 
 ZrCl4(s)
-ZrCl4     = 4.000Cl-     + 1.000Zr+4
-     log_k    28.600     
-     delta_h -296.020    #kJ/mol        
-     # Enthalpy of formation:           -980.8        #kJ/mol        #05BRO/CUR
-     -analytic -2.32604E+1 0E+0 1.54622E+4 0E+0 0E+0
+ZrCl4 = +4.000Cl-      +1.000Zr+4     
+      log_k       +28.60            
+      delta_h     -296.020  #kJ/mol 
+#     Enthalpy of formation: -980.800  kJ/mol  05BRO/CUR
+      -analytic 	-23.26048E+0   00.00000E+0    15.46220E+3    00.00000E+0    00.00000E+0    
 
 ZrF2(s)
-ZrF2     = 2.000F-     + 1.000Zr+4     + 1.000H2O     - 2.000H+     - 0.500O2
-     log_k    75.600     
-     delta_h -602.963    #kJ/mol        
-     # Enthalpy of formation:           -956        #kJ/mol        #97VIS/COR
-     -analytic -3.00344E+1 0E+0 3.14949E+4 0E+0 0E+0
+ZrF2 = +2.000e-       +2.000F-       +1.000Zr+4     
+      log_k       +32.61            
+      delta_h     -323.200  #kJ/mol 
+#     Enthalpy of formation: -956.000  kJ/mol  97VIS/COR
+      -analytic 	-24.01221E+0   00.00000E+0    16.88191E+3    00.00000E+0    00.00000E+0    
 
 ZrF3(s)
-ZrF3     = 3.000F-     + 1.000Zr+4     + 0.500H2O     - 1.000H+     - 0.250O2
-     log_k    24.295     
-     delta_h -321.432    #kJ/mol        
-     # Enthalpy of formation:           -1433        #kJ/mol        #97VIS/COR
-     -analytic -3.20173E+1 0E+0 1.67895E+4 0E+0 0E+0
+ZrF3 = +1.000e-       +3.000F-       +1.000Zr+4     
+      log_k       +2.80             
+      delta_h     -181.550  #kJ/mol 
+#     Enthalpy of formation: -1433.000 kJ/mol  97VIS/COR
+      -analytic 	-29.00619E+0   00.00000E+0    94.83017E+2    00.00000E+0    00.00000E+0    
 
 ZrF4(beta)
-ZrF4     = 4.000F-     + 1.000Zr+4
-     log_k   -27.250     
-     delta_h  -38.600    #kJ/mol        
-     # Enthalpy of formation:           -1911.3        #kJ/mol        #05BRO/CUR
-     -analytic -3.40124E+1 0E+0 2.01622E+3 0E+0 0E+0
+ZrF4 = +4.000F-       +1.000Zr+4     
+      log_k       -27.25            
+      delta_h     -38.600   #kJ/mol 
+#     Enthalpy of formation: -1911.300 kJ/mol  05BRO/CUR
+      -analytic 	-34.01243E+0   00.00000E+0    20.16218E+2    00.00000E+0    00.00000E+0    
 
 ZrI4(cr)
-ZrI4     = 4.000I-     + 1.000Zr+4
-     log_k    44.590     
-     delta_h -346.720    #kJ/mol        
-     # Enthalpy of formation:           -488.9        #kJ/mol        #05BRO/CUR
-     -analytic -1.61526E+1 0E+0 1.81104E+4 0E+0 0E+0
+ZrI4 = +4.000I-       +1.000Zr+4     
+      log_k       +44.59            
+      delta_h     -346.720  #kJ/mol 
+#     Enthalpy of formation: -488.900  kJ/mol  05BRO/CUR
+      -analytic 	-16.15274E+0   00.00000E+0    18.11045E+3    00.00000E+0    00.00000E+0    
 
 ZrO2(cr)
-ZrO2     = - 4.000H+     + 1.000Zr+4     + 2.000H2O
-     log_k    -7.000     
-     delta_h  -79.560    #kJ/mol        
-     # Enthalpy of formation:           -1100.6        #kJ/mol        #05BRO/CUR
-     -analytic -2.09383E+1 0E+0 4.1557E+3 0E+0 0E+0
+ZrO2 = -4.000H+       +1.000Zr+4     +2.000H2O      
+      log_k       -7.00             
+      delta_h     -79.560   #kJ/mol 
+#     Enthalpy of formation: -1100.600 kJ/mol  05BRO/CUR
+      -analytic 	-20.93831E+0   00.00000E+0    41.55708E+2    00.00000E+0    00.00000E+0    
 
 ZrSiO4(s)
-ZrSiO4     = - 4.000H+     + 1.000H4(SiO4)     + 1.000Zr+4
-     log_k   -14.360     
-     delta_h  -35.494    #kJ/mol        
-     # Enthalpy of formation:           -2034.2        #kJ/mol        #05BRO/CUR
-     -analytic -2.05783E+1 0E+0 1.85398E+3 0E+0 0E+0
-
-illite-FeIII
-K0.85Fe0.25Al2.6Si3.15O10(OH)2     = 0.850K+     + 0.250Fe+3     + 2.600Al+3     - 9.400H+     + 3.150H4(SiO4)     - 0.600H2O
-     log_k    12.370     
-     delta_h -262.282    #kJ/mol        
-     # Enthalpy of formation:           -5795.39        #kJ/mol        #15BLA/VIE
-     -analytic -3.35798E+1 0E+0 1.36999E+4 0E+0 0E+0
-
-
+ZrSiO4 = -4.000H+       +1.000H4(SiO4) +1.000Zr+4     
+      log_k       -14.36            
+      delta_h     -35.494   #kJ/mol 
+#     Enthalpy of formation: -2034.200 kJ/mol  05BRO/CUR
+      -analytic 	-20.57828E+0   00.00000E+0    18.53981E+2    00.00000E+0    00.00000E+0    
 
 
 # PMATCH GASES
 
 CH4(g)
-CH4     = 2.000H+     + 1.000CO3-2     + 1.000H2O     - 2.000O2
-     log_k   130.910     
-     delta_h -861.919    #kJ/mol        
-     # Enthalpy of formation:           -74.873        #kJ/mol        #98CHA
-     -analytic -2.00915E+1 0E+0 4.50211E+4 0E+0 0E+0
-
-CO(g)
-CO     = 2.000H+     + 1.000CO3-2     - 1.000H2O     - 0.500O2
-     log_k    28.350     
-     delta_h -272.803    #kJ/mol        
-     # Enthalpy of formation:           -110.53        #kJ/mol        #89COX/WAG
-     -analytic -1.9443E+1 0E+0 1.42495E+4 0E+0 0E+0
-
-CO2(g)
-CO2     = 2.000H+     + 1.000CO3-2     - 1.000H2O
-     log_k   -18.150     
-     delta_h   4.110     #kJ/mol        
-     # Enthalpy of formation:           -393.51        #kJ/mol        #89COX/WAG
-     -analytic -1.743E+1 0E+0 -2.1468E+2 0E+0 0E+0
+CH4 = +10.000H+      +8.000e-       +1.000CO3-2    -3.000H2O      
+      log_k       -41.05            
+      delta_h     +257.133  #kJ/mol 
+#     Enthalpy of formation: -74.873   kJ/mol  98CHA
+      -analytic 	39.97768E-1    00.00000E+0    -13.43099E+3   00.00000E+0    00.00000E+0    
 
 Cl2(g)
-Cl2     = 2.000Cl-     - 1.000H2O     + 2.000H+     + 0.500O2
-     log_k     2.990     
-     delta_h  -54.397    #kJ/mol        
-     # Enthalpy of formation:           0        #kJ/mol        #89COX/WAG
-     -analytic -6.53993E+0 0E+0 2.84135E+3 0E+0 0E+0
+Cl2 = -2.000e-       +2.000Cl-      
+      log_k       +45.98            
+      delta_h     -334.160  #kJ/mol 
+#     Enthalpy of formation: +0.000    kJ/mol  89COX/WAG
+      -analytic 	-12.56232E+0   00.00000E+0    17.45439E+3    00.00000E+0    00.00000E+0    
+
+CO(g)
+CO = +4.000H+       +2.000e-       +1.000CO3-2    -2.000H2O      
+      log_k       -14.64            
+      delta_h     +6.960    #kJ/mol 
+#     Enthalpy of formation: -110.530  kJ/mol  89COX/WAG
+      -analytic 	-13.42066E+0   00.00000E+0    -36.35461E+1   00.00000E+0    00.00000E+0    
+
+CO2(g)
+CO2 = +2.000H+       +1.000CO3-2    -1.000H2O      
+      log_k       -18.15            
+      delta_h     +4.110    #kJ/mol 
+#     Enthalpy of formation: -393.510  kJ/mol  89COX/WAG
+      -analytic 	-17.42996E+0   00.00000E+0    -21.46803E+1   00.00000E+0    00.00000E+0    
+
+F2(g)
+F2 = -2.000e-       +2.000F-       
+      log_k       +98.64            
+      delta_h     -670.700  #kJ/mol 
+#     Enthalpy of formation: +0.000    kJ/mol  89COX/WAG
+      -analytic 	-18.86160E+0   00.00000E+0    35.03310E+3    00.00000E+0    00.00000E+0    
 
 H2(g)
-H2     = 1.000H2O     - 0.500O2
-     log_k    42.990     
-     delta_h -279.763    #kJ/mol        
-     # Enthalpy of formation:           0        #kJ/mol        #89COX/WAG
-     -analytic -6.0223E+0 0E+0 1.4613E+4 0E+0 0E+0
+H2 = +2.000H+       +2.000e-       
+      log_k       +0.00             
+      delta_h     +0.000    #kJ/mol 
+#     Enthalpy of formation: +0.000    kJ/mol  89COX/WAG
+      -analytic 	00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
 
 H2O(g)
-H2O     = 1.000H2O
-     log_k     1.500     
-     delta_h  -44.004    #kJ/mol        
-     # Enthalpy of formation:           -241.826        #kJ/mol        #89COX/WAG
-     -analytic -6.20916E+0 0E+0 2.29849E+3 0E+0 0E+0
+H2O = +2.000H+       +2.000e-       +0.500O2       
+      log_k       -41.50            
+      delta_h     +235.759  #kJ/mol 
+#     Enthalpy of formation: -241.826  kJ/mol  89COX/WAG
+      -analytic 	-19.67962E-2   00.00000E+0    -12.31455E+3   00.00000E+0    00.00000E+0    
 
 H2S(g)
-H2S     = 1.000H+     + 1.000HS-
-     log_k    -8.000     
-     delta_h   4.300     #kJ/mol        
-     # Enthalpy of formation:           -20.6        #kJ/mol        #89COX/WAG
-     -analytic -7.24667E+0 0E+0 -2.24604E+2 0E+0 0E+0
+H2S = +1.000H+       +1.000HS-      
+      log_k       -8.00             
+      delta_h     +4.300    #kJ/mol 
+#     Enthalpy of formation: -20.600   kJ/mol  89COX/WAG
+      -analytic 	-72.46672E-1   00.00000E+0    -22.46046E+1   00.00000E+0    00.00000E+0    
 
 HCl(g)
-HCl     = 1.000H+     + 1.000Cl-
-     log_k     6.290     
-     delta_h  -74.770    #kJ/mol        
-     # Enthalpy of formation:           -92.31        #kJ/mol        #89COX/WAG
-     -analytic -6.80912E+0 0E+0 3.9055E+3 0E+0 0E+0
+HCl = +1.000H+       +1.000Cl-      
+      log_k       +6.29             
+      delta_h     -74.770   #kJ/mol 
+#     Enthalpy of formation: -92.310   kJ/mol  89COX/WAG
+      -analytic 	-68.09142E-1   00.00000E+0    39.05509E+2    00.00000E+0    00.00000E+0    
+
+Hg(CH3)2(g)
+Hg(CH3)2 = -2.000H+       +2.000CH4      +1.000Hg+2     
+      log_k       -8.82             #18BLA/BUR
+      -analytic 	-88.20000E-1   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+
+N2(g)
+N2 = +12.000H+      +10.000e-      +2.000NO3-     -6.000H2O      
+      log_k       -210.45           
+      delta_h     +1301.280 #kJ/mol 
+#     Enthalpy of formation: +0.000    kJ/mol  89COX/WAG
+      -analytic 	17.52447E+0    00.00000E+0    -67.97059E+3   00.00000E+0    00.00000E+0    
 
 O2(g)
-O2     = 1.000O2
-     log_k    -2.900     
-     delta_h  -12.134    #kJ/mol        
-     # Enthalpy of formation:           0        #kJ/mol        
-     -analytic -5.02578E+0 0E+0 6.33802E+2 0E+0 0E+0
+O2 = +1.000O2       
+      log_k       -2.90             
+      delta_h     -12.134   #kJ/mol 
+#     Enthalpy of formation: +0.000    kJ/mol  89COX/WAG
+      -analytic 	-50.25786E-1   00.00000E+0    63.38030E+1    00.00000E+0    00.00000E+0    
 
 SO2(g)
-SO2     = 2.000H+     + 1.000SO3-2     - 1.000H2O
-     log_k    -8.940     
-     delta_h  -48.420    #kJ/mol        
-     # Enthalpy of formation:           -296.81        #kJ/mol        #89COX/WAG
-     -analytic -1.74228E+1 0E+0 2.52915E+3 0E+0 0E+0
+SO2 = +2.000H+       +1.000SO3-2    -1.000H2O      
+      log_k       -8.94             
+      delta_h     -48.420   #kJ/mol 
+#     Enthalpy of formation: -296.810  kJ/mol  89COX/WAG
+      -analytic 	-17.42282E+0   00.00000E+0    25.29153E+2    00.00000E+0    00.00000E+0    
 

From 1c2e59be9af871f1e5757f2e83120651a4f0b043 Mon Sep 17 00:00:00 2001
From: David Parkhurst <dlparkhurst@gmail.com>
Date: Sat, 18 May 2024 15:07:13 -0600
Subject: [PATCH 164/384] Tony revised latest sit with lsp

---
 sit.dat | 20524 +++++++++++++++++++++++++++---------------------------
 1 file changed, 10263 insertions(+), 10261 deletions(-)

diff --git a/sit.dat b/sit.dat
index adc5ecda..2e019ce2 100644
--- a/sit.dat
+++ b/sit.dat
@@ -1,10 +1,12 @@
+
+SOLUTION_SPECIES
 # PHREEQC database
 # Thermodynamic database ANDRA - NWS - ONDRAF THERMO_CHIMIE (www.thermochimie-tdb.com)
 # Version 12a
 # Name : ThermoChimie project
 # Database date: 22/08/2023 0:00:00
 # Generated by XCheck Tool v5.2.0
-# Comment:
+# Comment: tidied with lsp.exe from https://phreeplot.org/lsp/lsp.html 
 
 SOLUTION_MASTER_SPECIES
 #element       species        alk            gfw_formula    element_gfw    
@@ -749,13567 +751,13567 @@ ZrNO3+3               ClO4-     0.880
 
 SOLUTION_SPECIES
 
-+1.000Acetate- = Acetate-
-      log_k       +0.00             
+Acetate- = Acetate-
+      log_k 0
 #     Enthalpy of formation: -486.010  kJ/mol  82WAG/EVA
-      -analytic 	00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+      -analytic 00E+0 00E+0 00E+0 00E+0 00E+0
 
-+1.000Adipate-2 = Adipate-2
-      log_k       +0.00             
-      -analytic 	00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+Adipate-2 = Adipate-2
+      log_k 0
+      -analytic 00E+0 00E+0 00E+0 00E+0 00E+0
 
-+1.000Ag+      = Ag+
-      log_k       +0.00             
+Ag+ = Ag+
+      log_k 0
 #     Enthalpy of formation: +105.790  kJ/mol  95SIL/BID
-      -analytic 	00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+      -analytic 00E+0 00E+0 00E+0 00E+0 00E+0
 
-+1.000Al+3     = Al+3
-      log_k       +0.00             
+Al+3 = Al+3
+      log_k 0
 #     Enthalpy of formation: -538.400  kJ/mol  95POK/HEL
-      -analytic 	00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+      -analytic 00E+0 00E+0 00E+0 00E+0 00E+0
 
-+1.000Am+3     = Am+3
-      log_k       +0.00             
+Am+3 = Am+3
+      log_k 0
 #     Enthalpy of formation: -616.700  kJ/mol  95SIL/BID
-      -analytic 	00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+      -analytic 00E+0 00E+0 00E+0 00E+0 00E+0
 
-+1.000AsO4-3   = AsO4-3
-      log_k       +0.00             
+AsO4-3 = AsO4-3
+      log_k 0
 #     Enthalpy of formation: -888.140  kJ/mol  09RAN/FUG
-      -analytic 	00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+      -analytic 00E+0 00E+0 00E+0 00E+0 00E+0
 
-+1.000B(OH)4-  = B(OH)4-
-      log_k       +0.00             
+B(OH)4- = B(OH)4-
+      log_k 0
 #     Enthalpy of formation: -1345.116 kJ/mol  99RAR/RAN
-      -analytic 	00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+      -analytic 00E+0 00E+0 00E+0 00E+0 00E+0
 
-+1.000Ba+2     = Ba+2
-      log_k       +0.00             
+Ba+2 = Ba+2
+      log_k 0
 #     Enthalpy of formation: -534.800  kJ/mol  95SIL/BID
-      -analytic 	00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+      -analytic 00E+0 00E+0 00E+0 00E+0 00E+0
 
-+1.000Be+2     = Be+2
-      log_k       +0.00             
+Be+2 = Be+2
+      log_k 0
 #     Enthalpy of formation: -382.800  kJ/mol  89COX/WAG
-      -analytic 	00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+      -analytic 00E+0 00E+0 00E+0 00E+0 00E+0
 
-+1.000Br-      = Br-
-      log_k       +0.00             
+Br- = Br-
+      log_k 0
 #     Enthalpy of formation: -121.410  kJ/mol  95SIL/BID
-      -analytic 	00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+      -analytic 00E+0 00E+0 00E+0 00E+0 00E+0
 
-+1.000Ca+2     = Ca+2
-      log_k       +0.00             
+Ca+2 = Ca+2
+      log_k 0
 #     Enthalpy of formation: -543.000  kJ/mol  89COX/WAG
-      -analytic 	00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+      -analytic 00E+0 00E+0 00E+0 00E+0 00E+0
 
-+1.000Cd+2     = Cd+2
-      log_k       +0.00             
+Cd+2 = Cd+2
+      log_k 0
 #     Enthalpy of formation: -75.920   kJ/mol  89COX/WAG
-      -analytic 	00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+      -analytic 00E+0 00E+0 00E+0 00E+0 00E+0
 
-+1.000Cit-3    = Cit-3
-      log_k       +0.00             
+Cit-3 = Cit-3
+      log_k 0
 #     Enthalpy of formation: -1519.920 kJ/mol  05HUM/AND
-      -analytic 	00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+      -analytic 00E+0 00E+0 00E+0 00E+0 00E+0
 
-+1.000Cl-      = Cl-
-      log_k       +0.00             
+Cl- = Cl-
+      log_k 0
 #     Enthalpy of formation: -167.080  kJ/mol  89COX/WAG
-      -analytic 	00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+      -analytic 00E+0 00E+0 00E+0 00E+0 00E+0
 
-+1.000Cm+3     = Cm+3
-      log_k       +0.00             
+Cm+3 = Cm+3
+      log_k 0
 #     Enthalpy of formation: -615.000  kJ/mol  01KON2
-      -analytic 	00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+      -analytic 00E+0 00E+0 00E+0 00E+0 00E+0
 
-+1.000Co+2     = Co+2
-      log_k       +0.00             
+Co+2 = Co+2
+      log_k 0
 #     Enthalpy of formation: -57.600   kJ/mol  98PLY/ZHA1
-      -analytic 	00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+      -analytic 00E+0 00E+0 00E+0 00E+0 00E+0
 
-+1.000CO3-2    = CO3-2
-      log_k       +0.00             
+CO3-2 = CO3-2
+      log_k 0
 #     Enthalpy of formation: -675.230  kJ/mol  89COX/WAG
-      -analytic 	00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+      -analytic 00E+0 00E+0 00E+0 00E+0 00E+0
 
-+1.000CrO4-2   = CrO4-2
-      log_k       +0.00             
-#     Enthalpy of formation: -879.000  kJ/mol  
-      -analytic 	00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+CrO4-2 = CrO4-2
+      log_k 0
+#     Enthalpy of formation: -879.000  kJ/mol
+      -analytic 00E+0 00E+0 00E+0 00E+0 00E+0
 
-+1.000Cs+      = Cs+
-      log_k       +0.00             
+Cs+ = Cs+
+      log_k 0
 #     Enthalpy of formation: -258.000  kJ/mol  95SIL/BID
-      -analytic 	00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+      -analytic 00E+0 00E+0 00E+0 00E+0 00E+0
 
-+1.000Cu+2     = Cu+2
-      log_k       +0.00             
+Cu+2 = Cu+2
+      log_k 0
 #     Enthalpy of formation: +64.900   kJ/mol  92GRE/FUG
-      -analytic 	00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+      -analytic 00E+0 00E+0 00E+0 00E+0 00E+0
 
-+1.000e-       = e-
-      log_k       +0.00             
+e- = e-
+      log_k 0
 #     Enthalpy of formation: +0.000    kJ/mol  89COX/WAG
-      -analytic 	00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+      -analytic 00E+0 00E+0 00E+0 00E+0 00E+0
 
-+1.000Edta-4   = Edta-4
-      log_k       +0.00             
+Edta-4 = Edta-4
+      log_k 0
 #     Enthalpy of formation: -1704.800 kJ/mol  05HUM/AND
-      -analytic 	00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+      -analytic 00E+0 00E+0 00E+0 00E+0 00E+0
 
-+1.000Eu+3     = Eu+3
-      log_k       +0.00             
-#     Enthalpy of formation: -605.325  kJ/mol  
-      -analytic 	00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+Eu+3 = Eu+3
+      log_k 0
+#     Enthalpy of formation: -605.325  kJ/mol
+      -analytic 00E+0 00E+0 00E+0 00E+0 00E+0
 
-+1.000F-       = F-
-      log_k       +0.00             
+F- = F-
+      log_k 0
 #     Enthalpy of formation: -335.350  kJ/mol  95SIL/BID
-      -analytic 	00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+      -analytic 00E+0 00E+0 00E+0 00E+0 00E+0
 
-+1.000Fe+2     = Fe+2
-      log_k       +0.00             
+Fe+2 = Fe+2
+      log_k 0
 #     Enthalpy of formation: -90.295   kJ/mol  13LEM/BER
-      -analytic 	00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+      -analytic 00E+0 00E+0 00E+0 00E+0 00E+0
 
-+1.000H+       = H+
-      log_k       +0.00             
+H+ = H+
+      log_k 0
 #     Enthalpy of formation: +0.000    kJ/mol  89COX/WAG
-      -analytic 	00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+      -analytic 00E+0 00E+0 00E+0 00E+0 00E+0
 
-+1.000H2(PO4)- = H2(PO4)-
-      log_k       +0.00             
+H2(PO4)- = H2(PO4)-
+      log_k 0
 #     Enthalpy of formation: -1302.600 kJ/mol  89COX/WAG
-      -analytic 	00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+      -analytic 00E+0 00E+0 00E+0 00E+0 00E+0
 
-+1.000H2O      = H2O
-      log_k       +0.00             
+H2O = H2O
+      log_k 0
 #     Enthalpy of formation: -285.830  kJ/mol  89COX/WAG
-      -analytic 	00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+      -analytic 00E+0 00E+0 00E+0 00E+0 00E+0
 
-+1.000H4(SiO4) = H4(SiO4)
-      log_k       +0.00             
-#     Enthalpy of formation: -1461.194 kJ/mol  
-      -analytic 	00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+H4(SiO4) = H4(SiO4)
+      log_k 0
+#     Enthalpy of formation: -1461.194 kJ/mol
+      -analytic 00E+0 00E+0 00E+0 00E+0 00E+0
 
-+1.000Hf+4     = Hf+4
-      log_k       +0.00             
+Hf+4 = Hf+4
+      log_k 0
 #     Enthalpy of formation: -628.910  kJ/mol  99VAS/LYT
-      -analytic 	00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+      -analytic 00E+0 00E+0 00E+0 00E+0 00E+0
 
-+1.000Hg+2     = Hg+2
-      log_k       +0.00             
+Hg+2 = Hg+2
+      log_k 0
 #     Enthalpy of formation: +170.210  kJ/mol  89COX/WAG
-      -analytic 	00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+      -analytic 00E+0 00E+0 00E+0 00E+0 00E+0
 
-+1.000HGlu-    = HGlu-
-      log_k       +0.00             
-      -analytic 	00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+HGlu- = HGlu-
+      log_k 0
+      -analytic 00E+0 00E+0 00E+0 00E+0 00E+0
 
-+1.000HIsa-    = HIsa-
-      log_k       +0.00             
-      -analytic 	00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+HIsa- = HIsa-
+      log_k 0
+      -analytic 00E+0 00E+0 00E+0 00E+0 00E+0
 
-+1.000Ho+3     = Ho+3
-      log_k       +0.00             
-#     Enthalpy of formation: -707.042  kJ/mol  
-      -analytic 	00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+Ho+3 = Ho+3
+      log_k 0
+#     Enthalpy of formation: -707.042  kJ/mol
+      -analytic 00E+0 00E+0 00E+0 00E+0 00E+0
 
-+1.000I-       = I-
-      log_k       +0.00             
+I- = I-
+      log_k 0
 #     Enthalpy of formation: -56.780   kJ/mol  92GRE/FUG
-      -analytic 	00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+      -analytic 00E+0 00E+0 00E+0 00E+0 00E+0
 
-+1.000K+       = K+
-      log_k       +0.00             
+K+ = K+
+      log_k 0
 #     Enthalpy of formation: -252.140  kJ/mol  89COX/WAG
-      -analytic 	00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+      -analytic 00E+0 00E+0 00E+0 00E+0 00E+0
 
-+1.000Li+      = Li+
-      log_k       +0.00             
+Li+ = Li+
+      log_k 0
 #     Enthalpy of formation: -278.470  kJ/mol  92GRE/FUG
-      -analytic 	00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+      -analytic 00E+0 00E+0 00E+0 00E+0 00E+0
 
-+1.000Malonate-2 = Malonate-2
-      log_k       +0.00             
-      -analytic 	00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+Malonate-2 = Malonate-2
+      log_k 0
+      -analytic 00E+0 00E+0 00E+0 00E+0 00E+0
 
-+1.000Mg+2     = Mg+2
-      log_k       +0.00             
+Mg+2 = Mg+2
+      log_k 0
 #     Enthalpy of formation: -467.000  kJ/mol  89COX/WAG
-      -analytic 	00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+      -analytic 00E+0 00E+0 00E+0 00E+0 00E+0
 
-+1.000Mn+2     = Mn+2
-      log_k       +0.00             
+Mn+2 = Mn+2
+      log_k 0
 #     Enthalpy of formation: -220.800  kJ/mol  95ROB/HEM
-      -analytic 	00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+      -analytic 00E+0 00E+0 00E+0 00E+0 00E+0
 
-+1.000MoO4-2   = MoO4-2
-      log_k       +0.00             
+MoO4-2 = MoO4-2
+      log_k 0
 #     Enthalpy of formation: -997.000  kJ/mol  74OHA
-      -analytic 	00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+      -analytic 00E+0 00E+0 00E+0 00E+0 00E+0
 
-+1.000Na+      = Na+
-      log_k       +0.00             
+Na+ = Na+
+      log_k 0
 #     Enthalpy of formation: -240.340  kJ/mol  92GRE/FUG (89COX/WAG)
-      -analytic 	00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+      -analytic 00E+0 00E+0 00E+0 00E+0 00E+0
 
-+1.000Nb(OH)6- = Nb(OH)6-
-      log_k       +0.00             
-#     Enthalpy of formation: -1925.658 kJ/mol  
-      -analytic 	00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+Nb(OH)6- = Nb(OH)6-
+      log_k 0
+#     Enthalpy of formation: -1925.658 kJ/mol
+      -analytic 00E+0 00E+0 00E+0 00E+0 00E+0
 
-+1.000Ni+2     = Ni+2
-      log_k       +0.00             
+Ni+2 = Ni+2
+      log_k 0
 #     Enthalpy of formation: -55.012   kJ/mol  05GAM/BUG
-      -analytic 	00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+      -analytic 00E+0 00E+0 00E+0 00E+0 00E+0
 
-+1.000NO3-     = NO3-
-      log_k       +0.00             
+NO3- = NO3-
+      log_k 0
 #     Enthalpy of formation: -206.850  kJ/mol  92GRE/FUG
-      -analytic 	00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+      -analytic 00E+0 00E+0 00E+0 00E+0 00E+0
 
-+1.000NpO2+2   = NpO2+2
-      log_k       +0.00             
+NpO2+2 = NpO2+2
+      log_k 0
 #     Enthalpy of formation: -860.733  kJ/mol  01LEM/FUG
-      -analytic 	00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+      -analytic 00E+0 00E+0 00E+0 00E+0 00E+0
 
-+1.000Nta-3    = Nta-3
-      log_k       +0.00             
-      -analytic 	00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+Nta-3 = Nta-3
+      log_k 0
+      -analytic 00E+0 00E+0 00E+0 00E+0 00E+0
 
-+1.000Ox-2     = Ox-2
-      log_k       +0.00             
+Ox-2 = Ox-2
+      log_k 0
 #     Enthalpy of formation: -830.660  kJ/mol  05HUM/AND
-      -analytic 	00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+      -analytic 00E+0 00E+0 00E+0 00E+0 00E+0
 
-+1.000Pa+4     = Pa+4
-      log_k       +0.00             
+Pa+4 = Pa+4
+      log_k 0
 #     Enthalpy of formation: -620.000  kJ/mol  85BAR/PAR
-      -analytic 	00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+      -analytic 00E+0 00E+0 00E+0 00E+0 00E+0
 
-+1.000Pb+2     = Pb+2
-      log_k       +0.00             
+Pb+2 = Pb+2
+      log_k 0
 #     Enthalpy of formation: +0.920    kJ/mol  89COX/WAG
-      -analytic 	00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+      -analytic 00E+0 00E+0 00E+0 00E+0 00E+0
 
-+1.000Pd+2     = Pd+2
-      log_k       +0.00             
-#     Enthalpy of formation: +189.889  kJ/mol  
-      -analytic 	00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+Pd+2 = Pd+2
+      log_k 0
+#     Enthalpy of formation: +189.889  kJ/mol
+      -analytic 00E+0 00E+0 00E+0 00E+0 00E+0
 
-+1.000Phthalat-2 = Phthalat-2
-      log_k       +0.00             
-      -analytic 	00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+Phthalat-2 = Phthalat-2
+      log_k 0
+      -analytic 00E+0 00E+0 00E+0 00E+0 00E+0
 
-+1.000PuO2+2   = PuO2+2
-      log_k       +0.00             
+PuO2+2 = PuO2+2
+      log_k 0
 #     Enthalpy of formation: -822.036  kJ/mol  01LEM/FUG
-      -analytic 	00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+      -analytic 00E+0 00E+0 00E+0 00E+0 00E+0
 
-+1.000Pyrophos-4 = Pyrophos-4
-      log_k       +0.00             
-      -analytic 	00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+Pyrophos-4 = Pyrophos-4
+      log_k 0
+      -analytic 00E+0 00E+0 00E+0 00E+0 00E+0
 
-+1.000Ra+2     = Ra+2
-      log_k       +0.00             
-#     Enthalpy of formation: -528.025  kJ/mol  
-      -analytic 	00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+Ra+2 = Ra+2
+      log_k 0
+#     Enthalpy of formation: -528.025  kJ/mol
+      -analytic 00E+0 00E+0 00E+0 00E+0 00E+0
 
-+1.000Rb+      = Rb+
-      log_k       +0.00             
+Rb+ = Rb+
+      log_k 0
 #     Enthalpy of formation: -251.120  kJ/mol  92GRE/FUG
-      -analytic 	00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+      -analytic 00E+0 00E+0 00E+0 00E+0 00E+0
 
-+1.000Sb(OH)3  = Sb(OH)3
-      log_k       +0.00             
-#     Enthalpy of formation: -773.893  kJ/mol  
-      -analytic 	00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+Sb(OH)3 = Sb(OH)3
+      log_k 0
+#     Enthalpy of formation: -773.893  kJ/mol
+      -analytic 00E+0 00E+0 00E+0 00E+0 00E+0
 
-+1.000SeO4-2   = SeO4-2
-      log_k       +0.00             
+SeO4-2 = SeO4-2
+      log_k 0
 #     Enthalpy of formation: -603.500  kJ/mol  05OLI/NOL
-      -analytic 	00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+      -analytic 00E+0 00E+0 00E+0 00E+0 00E+0
 
-+1.000Sm+3     = Sm+3
-      log_k       +0.00             
-#     Enthalpy of formation: -691.198  kJ/mol  
-      -analytic 	00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+Sm+3 = Sm+3
+      log_k 0
+#     Enthalpy of formation: -691.198  kJ/mol
+      -analytic 00E+0 00E+0 00E+0 00E+0 00E+0
 
-+1.000Sn+2     = Sn+2
-      log_k       +0.00             
+Sn+2 = Sn+2
+      log_k 0
 #     Enthalpy of formation: -9.617    kJ/mol  12GAM/GAJ
-      -analytic 	00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+      -analytic 00E+0 00E+0 00E+0 00E+0 00E+0
 
-+1.000SO4-2    = SO4-2
-      log_k       +0.00             
+SO4-2 = SO4-2
+      log_k 0
 #     Enthalpy of formation: -909.340  kJ/mol  89COX/WAG
-      -analytic 	00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+      -analytic 00E+0 00E+0 00E+0 00E+0 00E+0
 
-+1.000Sr+2     = Sr+2
-      log_k       +0.00             
+Sr+2 = Sr+2
+      log_k 0
 #     Enthalpy of formation: -550.900  kJ/mol  84BUS/PLUS
-      -analytic 	00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+      -analytic 00E+0 00E+0 00E+0 00E+0 00E+0
 
-+1.000Suberate-2 = Suberate-2
-      log_k       +0.00             
-      -analytic 	00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+Suberate-2 = Suberate-2
+      log_k 0
+      -analytic 00E+0 00E+0 00E+0 00E+0 00E+0
 
-+1.000Succinat-2 = Succinat-2
-      log_k       +0.00             
-      -analytic 	00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+Succinat-2 = Succinat-2
+      log_k 0
+      -analytic 00E+0 00E+0 00E+0 00E+0 00E+0
 
-+1.000TcO(OH)2 = TcO(OH)2
-      log_k       +0.00             
-#     Enthalpy of formation: -749.243  kJ/mol  
-      -analytic 	00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+TcO(OH)2 = TcO(OH)2
+      log_k 0
+#     Enthalpy of formation: -749.243  kJ/mol
+      -analytic 00E+0 00E+0 00E+0 00E+0 00E+0
 
-+1.000Th+4     = Th+4
-      log_k       +0.00             
+Th+4 = Th+4
+      log_k 0
 #     Enthalpy of formation: -768.700  kJ/mol  09RAN/FUG
-      -analytic 	00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+      -analytic 00E+0 00E+0 00E+0 00E+0 00E+0
 
-+1.000UO2+2    = UO2+2
-      log_k       +0.00             
+UO2+2 = UO2+2
+      log_k 0
 #     Enthalpy of formation: -1019.000 kJ/mol  92GRE/FUG
-      -analytic 	00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+      -analytic 00E+0 00E+0 00E+0 00E+0 00E+0
 
-+1.000Zn+2     = Zn+2
-      log_k       +0.00             
+Zn+2 = Zn+2
+      log_k 0
 #     Enthalpy of formation: -153.390  kJ/mol  92GRE/FUG
-      -analytic 	00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+      -analytic 00E+0 00E+0 00E+0 00E+0 00E+0
 
-+1.000Zr+4     = Zr+4
-      log_k       +0.00             
+Zr+4 = Zr+4
+      log_k 0
 #     Enthalpy of formation: -608.500  kJ/mol  05BRO/CUR
-      -analytic 	00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+      -analytic 00E+0 00E+0 00E+0 00E+0 00E+0
 
-+1.000Am+3     +1.000e-       = Am+2
-      log_k       -38.88            #95SIL/BID
-      delta_h     +262.076  #kJ/mol 
-#     Enthalpy of formation: -354.624  kJ/mol  
-      -analytic 	70.33744E-1    00.00000E+0    -13.68918E+3   00.00000E+0    00.00000E+0    
+Am+3 + e- = Am+2
+      log_k -38.88 #95SIL/BID
+      delta_h 262.076 #kJ/mol
+#     Enthalpy of formation: -354.624  kJ/mol
+      -analytic 70.33744E-1 00E+0 -13.68918E+3 00E+0 00E+0
 
-+1.000Am+3     -1.000e-       = Am+4
-      log_k       -44.21            
-      delta_h     +210.700  #kJ/mol 
+Am+3 - e- = Am+4
+      log_k -44.21
+      delta_h 210.7 #kJ/mol
 #     Enthalpy of formation: -406.000  kJ/mol  95SIL/BID
-      -analytic 	-72.96945E-1   00.00000E+0    -11.00563E+3   00.00000E+0    00.00000E+0    
+      -analytic -72.96945E-1 00E+0 -11.00563E+3 00E+0 00E+0
 
--4.000H+       +1.000Am+3     -2.000e-       +2.000H2O      = AmO2+
-      log_k       -58.37            
-      delta_h     +384.100  #kJ/mol 95SIL/BID
-#     Enthalpy of formation: -804.260  kJ/mol  
-      -analytic 	89.21431E-1    00.00000E+0    -20.06294E+3   00.00000E+0    00.00000E+0    
+- 4 H+ + Am+3 - 2 e- + 2 H2O = AmO2+
+      log_k -58.37
+      delta_h 384.1 #kJ/mol 95SIL/BID
+#     Enthalpy of formation: -804.260  kJ/mol
+      -analytic 89.21431E-1 00E+0 -20.06294E+3 00E+0 00E+0
 
--4.000H+       +1.000Am+3     -3.000e-       +2.000H2O      = AmO2+2
-      log_k       -85.35            
-      delta_h     +537.600  #kJ/mol 95SIL/BID
-#     Enthalpy of formation: -650.760  kJ/mol  
-      -analytic 	88.33477E-1    00.00000E+0    -28.08080E+3   00.00000E+0    00.00000E+0    
+- 4 H+ + Am+3 - 3 e- + 2 H2O = AmO2+2
+      log_k -85.35
+      delta_h 537.6 #kJ/mol 95SIL/BID
+#     Enthalpy of formation: -650.760  kJ/mol
+      -analytic 88.33477E-1 00E+0 -28.0808E+3 00E+0 00E+0
 
-+10.000H+      +8.000e-       +1.000CO3-2    -3.000H2O      = CH4
-      log_k       +37.93            
-      delta_h     -270.166  #kJ/mol 
+10 H+ + 8 e- + CO3-2 - 3 H2O = CH4
+      log_k 37.93
+      delta_h -270.166 #kJ/mol
 #     Enthalpy of formation: -87.906   kJ/mol  01SCH/SHO
-      -analytic 	-94.01051E-1   00.00000E+0    14.11175E+3    00.00000E+0    00.00000E+0    
+      -analytic -94.01051E-1 00E+0 14.11175E+3 00E+0 00E+0
 
-+8.000H+       +4.000e-       +1.000CrO4-2   -4.000H2O      = Cr+2
-      log_k       +67.22            #04CHI
-      delta_h     -421.933  #kJ/mol 
-#     Enthalpy of formation: -157.614  kJ/mol  
-      -analytic 	-66.99489E-1   00.00000E+0    22.03910E+3    00.00000E+0    00.00000E+0    
+8 H+ + 4 e- + CrO4-2 - 4 H2O = Cr+2
+      log_k 67.22 #04CHI
+      delta_h -421.933 #kJ/mol
+#     Enthalpy of formation: -157.614  kJ/mol
+      -analytic -66.99489E-1 00E+0 22.0391E+3 00E+0 00E+0
 
-+8.000H+       +3.000e-       +1.000CrO4-2   -4.000H2O      = Cr+3
-      log_k       +73.62            
-      delta_h     -504.820  #kJ/mol 
+8 H+ + 3 e- + CrO4-2 - 4 H2O = Cr+3
+      log_k 73.62
+      delta_h -504.82 #kJ/mol
 #     Enthalpy of formation: -240.500  kJ/mol  04CHI
-      -analytic 	-14.82067E+0   00.00000E+0    26.36859E+3    00.00000E+0    00.00000E+0    
+      -analytic -14.82067E+0 00E+0 26.36859E+3 00E+0 00E+0
 
-+1.000Cu+2     +1.000e-       = Cu+
-      log_k       +2.83             #80CIA/FER
-      delta_h     +5.689    #kJ/mol 
-#     Enthalpy of formation: +70.589   kJ/mol  
-      -analytic 	38.26670E-1    00.00000E+0    -29.71572E+1   00.00000E+0    00.00000E+0    
+Cu+2 + e- = Cu+
+      log_k 2.83 #80CIA/FER
+      delta_h 5.689 #kJ/mol
+#     Enthalpy of formation: +70.589   kJ/mol
+      -analytic 38.2667E-1 00E+0 -29.71572E+1 00E+0 00E+0
 
-+1.000Eu+3     +1.000e-       = Eu+2
-      log_k       -5.97             
-      delta_h     +77.723   #kJ/mol 
+Eu+3 + e- = Eu+2
+      log_k -5.97
+      delta_h 77.723 #kJ/mol
 #     Enthalpy of formation: -527.602  kJ/mol  92JOH/OEL
-      -analytic 	76.46485E-1    00.00000E+0    -40.59755E+2   00.00000E+0    00.00000E+0    
+      -analytic 76.46485E-1 00E+0 -40.59755E+2 00E+0 00E+0
 
-+1.000Fe+2     -1.000e-       = Fe+3
-      log_k       -13.05            
-      delta_h     +40.239   #kJ/mol 
+Fe+2 - e- = Fe+3
+      log_k -13.05
+      delta_h 40.239 #kJ/mol
 #     Enthalpy of formation: -50.056   kJ/mol  13LEM/BER
-      -analytic 	-60.00430E-1   00.00000E+0    -21.01829E+2   00.00000E+0    00.00000E+0    
+      -analytic -60.0043E-1 00E+0 -21.01829E+2 00E+0 00E+0
 
-+2.000H+       +2.000e-       = H2
-      log_k       -3.08             
-      delta_h     -4.200    #kJ/mol 
+2 H+ + 2 e- = H2
+      log_k -3.08
+      delta_h -4.2 #kJ/mol
 #     Enthalpy of formation: -4.200    kJ/mol  82WAG/EVA
-      -analytic 	-38.15808E-1   00.00000E+0    21.93813E+1    00.00000E+0    00.00000E+0    
+      -analytic -38.15808E-1 00E+0 21.93813E+1 00E+0 00E+0
 
-+5.000H+       +2.000e-       +1.000AsO4-3   -1.000H2O      = H3(AsO3)
-      log_k       +40.02            
-      delta_h     -139.890  #kJ/mol 
+5 H+ + 2 e- + AsO4-3 - H2O = H3(AsO3)
+      log_k 40.02
+      delta_h -139.89 #kJ/mol
 #     Enthalpy of formation: -742.200  kJ/mol  09RAN/FUG
-      -analytic 	15.51232E+0    00.00000E+0    73.06964E+2    00.00000E+0    00.00000E+0    
+      -analytic 15.51232E+0 00E+0 73.06964E+2 00E+0 00E+0
 
-+2.000e-       +2.000Hg+2     = Hg2+2
-      log_k       +30.79            
-      delta_h     -173.600  #kJ/mol 
+2 e- + 2 Hg+2 = Hg2+2
+      log_k 30.79
+      delta_h -173.6 #kJ/mol
 #     Enthalpy of formation: +166.820  kJ/mol  85BAR/PAR
-      -analytic 	37.65855E-2    00.00000E+0    90.67760E+2    00.00000E+0    00.00000E+0    
+      -analytic 37.65855E-2 00E+0 90.6776E+2 00E+0 00E+0
 
-+9.000H+       +8.000e-       +1.000SO4-2    -4.000H2O      = HS-
-      log_k       +33.69            
-      delta_h     -250.280  #kJ/mol 
+9 H+ + 8 e- + SO4-2 - 4 H2O = HS-
+      log_k 33.69
+      delta_h -250.28 #kJ/mol
 #     Enthalpy of formation: -16.300   kJ/mol  89COX/WAG
-      -analytic 	-10.15717E+0   00.00000E+0    13.07303E+3    00.00000E+0    00.00000E+0    
+      -analytic -10.15717E+0 00E+0 13.07303E+3 00E+0 00E+0
 
-+9.000H+       +8.000e-       +1.000SeO4-2   -4.000H2O      = HSe-
-      log_k       +81.57            
-      delta_h     -525.520  #kJ/mol 
+9 H+ + 8 e- + SeO4-2 - 4 H2O = HSe-
+      log_k 81.57
+      delta_h -525.52 #kJ/mol
 #     Enthalpy of formation: +14.300   kJ/mol  05OLI/NOL
-      -analytic 	-10.49715E+0   00.00000E+0    27.44982E+3    00.00000E+0    00.00000E+0    
+      -analytic -10.49715E+0 00E+0 27.44982E+3 00E+0 00E+0
 
--6.000H+       -6.000e-       +1.000I-       +3.000H2O      = IO3-
-      log_k       -111.56           
-      delta_h     +694.570  #kJ/mol 
+- 6 H+ - 6 e- + I- + 3 H2O = IO3-
+      log_k -111.56
+      delta_h 694.57 #kJ/mol
 #     Enthalpy of formation: -219.700  kJ/mol  92GRE/FUG
-      -analytic 	10.12344E+0    00.00000E+0    -36.27992E+3   00.00000E+0    00.00000E+0    
+      -analytic 10.12344E+0 00E+0 -36.27992E+3 00E+0 00E+0
 
-+9.000H+       +8.000e-       +1.000NO3-     -3.000H2O      = NH3
-      log_k       +109.90           
-      delta_h     -731.810  #kJ/mol 
+9 H+ + 8 e- + NO3- - 3 H2O = NH3
+      log_k 109.9
+      delta_h -731.81 #kJ/mol
 #     Enthalpy of formation: -81.170   kJ/mol  95SIL/BID
-      -analytic 	-18.30761E+0   00.00000E+0    38.22510E+3    00.00000E+0    00.00000E+0    
+      -analytic -18.30761E+0 00E+0 38.2251E+3 00E+0 00E+0
 
-+1.000Np+4     +1.000e-       = Np+3
-      log_k       +3.70             
-      delta_h     +28.838   #kJ/mol 
+Np+4 + e- = Np+3
+      log_k 3.7
+      delta_h 28.838 #kJ/mol
 #     Enthalpy of formation: -527.184  kJ/mol  01LEM/FUG
-      -analytic 	87.52201E-1    00.00000E+0    -15.06314E+2   00.00000E+0    00.00000E+0    
+      -analytic 87.52201E-1 00E+0 -15.06314E+2 00E+0 00E+0
 
-+1.000NpO2+    +4.000H+       +1.000e-       -2.000H2O      = Np+4
-      log_k       +10.21            
-      delta_h     -149.501  #kJ/mol 
+NpO2+ + 4 H+ + e- - 2 H2O = Np+4
+      log_k 10.21
+      delta_h -149.501 #kJ/mol
 #     Enthalpy of formation: -556.022  kJ/mol  03GUI/FAN
-      -analytic 	-15.98145E+0   00.00000E+0    78.08981E+2    00.00000E+0    00.00000E+0    
+      -analytic -15.98145E+0 00E+0 78.08981E+2 00E+0 00E+0
 
-+1.000NpO2+2   +1.000e-       = NpO2+
-      log_k       +19.59            
-      delta_h     -117.448  #kJ/mol 
+NpO2+2 + e- = NpO2+
+      log_k 19.59
+      delta_h -117.448 #kJ/mol
 #     Enthalpy of formation: -978.181  kJ/mol  01LEM/FUG
-      -analytic 	-98.60064E-2   00.00000E+0    61.34736E+2    00.00000E+0    00.00000E+0    
+      -analytic -98.60064E-2 00E+0 61.34736E+2 00E+0 00E+0
 
--4.000H+       -4.000e-       +2.000H2O      = O2
-      log_k       -85.99            
-      delta_h     +559.526  #kJ/mol 
+- 4 H+ - 4 e- + 2 H2O = O2
+      log_k -85.99
+      delta_h 559.526 #kJ/mol
 #     Enthalpy of formation: -12.134   kJ/mol  89SHO/HEL (Uncertainty in order to cover available data)
-      -analytic 	12.03475E+0    00.00000E+0    -29.22608E+3   00.00000E+0    00.00000E+0    
+      -analytic 12.03475E+0 00E+0 -29.22608E+3 00E+0 00E+0
 
--4.000H+       -1.000e-       +1.000Pa+4     +2.000H2O      = PaO2+
-      log_k       +4.22             #85BAR/PAR, 76BAE/MES
-      -analytic 	42.20000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+- 4 H+ - e- + Pa+4 + 2 H2O = PaO2+
+      log_k 4.22 #85BAR/PAR, 76BAE/MES
+      -analytic 42.2E-1 00E+0 00E+0 00E+0 00E+0
 
-+1.000Pu+4     +1.000e-       = Pu+3
-      log_k       +17.69            
-      delta_h     -51.895   #kJ/mol 
+Pu+4 + e- = Pu+3
+      log_k 17.69
+      delta_h -51.895 #kJ/mol
 #     Enthalpy of formation: -591.790  kJ/mol  01LEM/FUG
-      -analytic 	85.98386E-1    00.00000E+0    27.10665E+2    00.00000E+0    00.00000E+0    
+      -analytic 85.98386E-1 00E+0 27.10665E+2 00E+0 00E+0
 
-+1.000PuO2+    +4.000H+       +1.000e-       -2.000H2O      = Pu+4
-      log_k       +17.45            
-      delta_h     -201.428  #kJ/mol 
+PuO2+ + 4 H+ + e- - 2 H2O = Pu+4
+      log_k 17.45
+      delta_h -201.428 #kJ/mol
 #     Enthalpy of formation: -539.895  kJ/mol  01LEM/FUG
-      -analytic 	-17.83867E+0   00.00000E+0    10.52132E+3    00.00000E+0    00.00000E+0    
+      -analytic -17.83867E+0 00E+0 10.52132E+3 00E+0 00E+0
 
-+1.000PuO2+2   +1.000e-       = PuO2+
-      log_k       +15.82            
-      delta_h     -88.091   #kJ/mol 01LEM/FUG
-#     Enthalpy of formation: -910.127  kJ/mol  
-      -analytic 	38.71193E-2    00.00000E+0    46.01313E+2    00.00000E+0    00.00000E+0    
+PuO2+2 + e- = PuO2+
+      log_k 15.82
+      delta_h -88.091 #kJ/mol 01LEM/FUG
+#     Enthalpy of formation: -910.127  kJ/mol
+      -analytic 38.71193E-2 00E+0 46.01313E+2 00E+0 00E+0
 
-+10.000H+      +8.000e-       +2.000SO4-2    -5.000H2O      = S2O3-2
-      log_k       +38.57            
-      delta_h     -262.756  #kJ/mol 
+10 H+ + 8 e- + 2 SO4-2 - 5 H2O = S2O3-2
+      log_k 38.57
+      delta_h -262.756 #kJ/mol
 #     Enthalpy of formation: -652.286  kJ/mol  04CHI
-      -analytic 	-74.62875E-1   00.00000E+0    13.72470E+3    00.00000E+0    00.00000E+0    
+      -analytic -74.62875E-1 00E+0 13.7247E+3 00E+0 00E+0
 
-+8.000H+       +6.000e-       +2.000SO4-2    -4.000H2O      = S2O4-2
-      log_k       +10.70            
-      delta_h     -78.140   #kJ/mol 
+8 H+ + 6 e- + 2 SO4-2 - 4 H2O = S2O4-2
+      log_k 10.7
+      delta_h -78.14 #kJ/mol
 #     Enthalpy of formation: -753.500  kJ/mol  82WAG/EVA
-      -analytic 	-29.89540E-1   00.00000E+0    40.81536E+2    00.00000E+0    00.00000E+0    
+      -analytic -29.8954E-1 00E+0 40.81536E+2 00E+0 00E+0
 
--2.000H+       -2.000e-       +1.000Sb(OH)3  +2.000H2O      = Sb(OH)5
-      log_k       -21.74            #99LOT/OCH recalculated
-      -analytic 	-21.74000E+0   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+- 2 H+ - 2 e- + Sb(OH)3 + 2 H2O = Sb(OH)5
+      log_k -21.74 #99LOT/OCH recalculated
+      -analytic -21.74E+0 00E+0 00E+0 00E+0 00E+0
 
-+2.000H+       +2.000e-       +1.000SeO4-2   -1.000H2O      = SeO3-2
-      log_k       +28.04            #05OLI/NOL
-      delta_h     -189.490  #kJ/mol 
+2 H+ + 2 e- + SeO4-2 - H2O = SeO3-2
+      log_k 28.04 #05OLI/NOL
+      delta_h -189.49 #kJ/mol
 #     Enthalpy of formation: -507.160  kJ/mol  05OLI/NOL
-      -analytic 	-51.57223E-1   00.00000E+0    98.97752E+2    00.00000E+0    00.00000E+0    
+      -analytic -51.57223E-1 00E+0 98.97752E+2 00E+0 00E+0
 
-+1.000Sn+2     -2.000e-       = Sn+4
-      log_k       -12.98            #12GAM/GAJ; Eº=0.384V  for Sn2+/Sn4+ reaction ( I=0)
-      delta_h     -21.894   #kJ/mol 
-#     Enthalpy of formation: -31.511   kJ/mol  
-      -analytic 	-16.81566E+0   00.00000E+0    11.43603E+2    00.00000E+0    00.00000E+0    
+Sn+2 - 2 e- = Sn+4
+      log_k -12.98 #12GAM/GAJ; Eº = 0.384 VforSn2 + / Sn4 + reaction (I=0)
+      delta_h -21.894 #kJ/mol
+#     Enthalpy of formation: -31.511   kJ/mol
+      -analytic -16.81566E+0 00E+0 11.43603E+2 00E+0 00E+0
 
-+2.000H+       +2.000e-       +1.000SO4-2    -1.000H2O      = SO3-2
-      log_k       -3.62             
-      delta_h     -7.550    #kJ/mol 
+2 H+ + 2 e- + SO4-2 - H2O = SO3-2
+      log_k -3.62
+      delta_h -7.55 #kJ/mol
 #     Enthalpy of formation: -631.060  kJ/mol  85GOL/PAR
-      -analytic 	-49.42703E-1   00.00000E+0    39.43640E+1    00.00000E+0    00.00000E+0    
+      -analytic -49.42703E-1 00E+0 39.4364E+1 00E+0 00E+0
 
-+1.000TcO(OH)2 -4.000H+       -3.000e-       +1.000H2O      = TcO4-
-      log_k       -30.17            
-      delta_h     +305.673  #kJ/mol 
+TcO(OH)2 - 4 H+ - 3 e- + H2O = TcO4-
+      log_k -30.17
+      delta_h 305.673 #kJ/mol
 #     Enthalpy of formation: -729.400  kJ/mol  99RAR/RAN
-      -analytic 	23.38161E+0    00.00000E+0    -15.96641E+3   00.00000E+0    00.00000E+0    
+      -analytic 23.38161E+0 00E+0 -15.96641E+3 00E+0 00E+0
 
-+1.000e-       +1.000TcO4-    = TcO4-2
-      log_k       -10.80            #20GRE/GAO
-      -analytic 	-10.80000E+0   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+e- + TcO4- = TcO4-2
+      log_k -10.8 #20GRE/GAO
+      -analytic -10.8E+0 00E+0 00E+0 00E+0 00E+0
 
-+1.000U+4      +1.000e-       = U+3
-      log_k       -9.35             #92GRE/FUG
-      delta_h     +102.100  #kJ/mol 92GRE/FUG
-#     Enthalpy of formation: -489.100  kJ/mol  
-      -analytic 	85.37152E-1    00.00000E+0    -53.33054E+2   00.00000E+0    00.00000E+0    
+U+4 + e- = U+3
+      log_k -9.35 #92GRE/FUG
+      delta_h 102.1 #kJ/mol 92GRE/FUG
+#     Enthalpy of formation: -489.100  kJ/mol
+      -analytic 85.37152E-1 00E+0 -53.33054E+2 00E+0 00E+0
 
-+1.000UO2+2    +4.000H+       +2.000e-       -2.000H2O      = U+4
-      log_k       +9.04             #92GRE/FUG
-      delta_h     -143.860  #kJ/mol 
+UO2+2 + 4 H+ + 2 e- - 2 H2O = U+4
+      log_k 9.04 #92GRE/FUG
+      delta_h -143.86 #kJ/mol
 #     Enthalpy of formation: -591.200  kJ/mol  92GRE/FUG
-      -analytic 	-16.16319E+0   00.00000E+0    75.14331E+2    00.00000E+0    00.00000E+0    
+      -analytic -16.16319E+0 00E+0 75.14331E+2 00E+0 00E+0
 
-+1.000UO2+2    +1.000e-       = UO2+
-      log_k       +1.48             
-      delta_h     -6.127    #kJ/mol 
-#     Enthalpy of formation: -1025.127 kJ/mol  
-      -analytic 	40.65957E-2    00.00000E+0    32.00355E+1    00.00000E+0    00.00000E+0    
+UO2+2 + e- = UO2+
+      log_k 1.48
+      delta_h -6.127 #kJ/mol
+#     Enthalpy of formation: -1025.127 kJ/mol
+      -analytic 40.65957E-2 00E+0 32.00355E+1 00E+0 00E+0
 
--2.000H+       +2.000CH4      +1.000Hg+2     = (CH3)2Hg
-      log_k       +19.00            #18BLA/BUR
-      -analytic 	19.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+- 2 H+ + 2 CH4 + Hg+2 = (CH3)2Hg
+      log_k 19 #18BLA/BUR
+      -analytic 19E+0 00E+0 00E+0 00E+0 00E+0
 
--3.000H+       +2.000CH4      +1.000H2O      +2.000Hg+2     = (CH3Hg)2OH+
-      log_k       +3.85             #18BLA/BUR
-      -analytic 	38.50000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+- 3 H+ + 2 CH4 + H2O + 2 Hg+2 = (CH3Hg)2OH+
+      log_k 3.85 #18BLA/BUR
+      -analytic 38.5E-1 00E+0 00E+0 00E+0 00E+0
 
-+2.000NpO2+2   -2.000H+       +2.000H2O      = (NpO2)2(OH)2+2
-      log_k       -6.27             #01LEM/FUG
-      delta_h     +44.995   #kJ/mol 
-#     Enthalpy of formation: -2248.130 kJ/mol  
-      -analytic 	16.12786E-1    00.00000E+0    -23.50253E+2   00.00000E+0    00.00000E+0    
+2 NpO2+2 - 2 H+ + 2 H2O = (NpO2)2(OH)2+2
+      log_k -6.27 #01LEM/FUG
+      delta_h 44.995 #kJ/mol
+#     Enthalpy of formation: -2248.130 kJ/mol
+      -analytic 16.12786E-1 00E+0 -23.50253E+2 00E+0 00E+0
 
-+2.000NpO2+2   -3.000H+       +1.000CO3-2    +3.000H2O      = (NpO2)2CO3(OH)3-
-      log_k       -1.78             #20GRE/GAO
-      -analytic 	-17.80000E-1   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+2 NpO2+2 - 3 H+ + CO3-2 + 3 H2O = (NpO2)2CO3(OH)3-
+      log_k -1.78 #20GRE/GAO
+      -analytic -17.8E-1 00E+0 00E+0 00E+0 00E+0
 
-+3.000NpO2+2   +6.000CO3-2    = (NpO2)3(CO3)6-6
-      log_k       +51.43            #20GRE/GAO
-      -analytic 	51.43000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+3 NpO2+2 + 6 CO3-2 = (NpO2)3(CO3)6-6
+      log_k 51.43 #20GRE/GAO
+      -analytic 51.43E+0 00E+0 00E+0 00E+0 00E+0
 
-+3.000NpO2+2   -5.000H+       +5.000H2O      = (NpO2)3(OH)5+
-      log_k       -17.12            #01LEM/FUG
-      delta_h     +110.665  #kJ/mol 
-#     Enthalpy of formation: -3900.682 kJ/mol  
-      -analytic 	22.67676E-1    00.00000E+0    -57.80436E+2   00.00000E+0    00.00000E+0    
+3 NpO2+2 - 5 H+ + 5 H2O = (NpO2)3(OH)5+
+      log_k -17.12 #01LEM/FUG
+      delta_h 110.665 #kJ/mol
+#     Enthalpy of formation: -3900.682 kJ/mol
+      -analytic 22.67676E-1 00E+0 -57.80436E+2 00E+0 00E+0
 
-+2.000PuO2+2   -2.000H+       +2.000H2O      = (PuO2)2(OH)2+2
-      log_k       -7.50             #01LEM/FUG
-      delta_h     +43.583   #kJ/mol 
-#     Enthalpy of formation: -2172.149 kJ/mol  
-      -analytic 	13.54138E-2    00.00000E+0    -22.76499E+2   00.00000E+0    00.00000E+0    
+2 PuO2+2 - 2 H+ + 2 H2O = (PuO2)2(OH)2+2
+      log_k -7.5 #01LEM/FUG
+      delta_h 43.583 #kJ/mol
+#     Enthalpy of formation: -2172.149 kJ/mol
+      -analytic 13.54138E-2 00E+0 -22.76499E+2 00E+0 00E+0
 
-+3.000PuO2+2   +6.000CO3-2    = (PuO2)3(CO3)6-6
-      log_k       +51.00            #20GRE/GAO
-      -analytic 	51.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+3 PuO2+2 + 6 CO3-2 = (PuO2)3(CO3)6-6
+      log_k 51 #20GRE/GAO
+      -analytic 51E+0 00E+0 00E+0 00E+0 00E+0
 
-+11.000UO2+2   -12.000H+      +6.000CO3-2    +12.000H2O     = (UO2)11(CO3)6(OH)12-2
-      log_k       +36.40            #03GUI/FAN
-      -analytic 	36.40000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+11 UO2+2 - 12 H+ + 6 CO3-2 + 12 H2O = (UO2)11(CO3)6(OH)12-2
+      log_k 36.4 #03GUI/FAN
+      -analytic 36.4E+0 00E+0 00E+0 00E+0 00E+0
 
-+2.000UO2+2    -1.000H+       +1.000Cit-3    +1.000H2O      = (UO2)2(Cit)(OH)
-      log_k       +9.65             #12BER/CRE
-      -analytic 	96.50000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+2 UO2+2 - H+ + Cit-3 + H2O = (UO2)2(Cit)(OH)
+      log_k 9.65 #12BER/CRE
+      -analytic 96.5E-1 00E+0 00E+0 00E+0 00E+0
 
-+2.000UO2+2    -2.000H+       +1.000Cit-3    +2.000H2O      = (UO2)2(Cit)(OH)2-
-      log_k       +5.30             #12BER/CRE
-      -analytic 	53.00000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+2 UO2+2 - 2 H+ + Cit-3 + 2 H2O = (UO2)2(Cit)(OH)2-
+      log_k 5.3 #12BER/CRE
+      -analytic 53E-1 00E+0 00E+0 00E+0 00E+0
 
-+2.000UO2+2    -2.000H+       +2.000Cit-3    +2.000H2O      = (UO2)2(Cit)2(OH)2-4
-      log_k       +9.29             #12BER/CRE
-      -analytic 	92.90000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+2 UO2+2 - 2 H+ + 2 Cit-3 + 2 H2O = (UO2)2(Cit)2(OH)2-4
+      log_k 9.29 #12BER/CRE
+      -analytic 92.9E-1 00E+0 00E+0 00E+0 00E+0
 
-+2.000UO2+2    -1.000H+       +2.000Cit-3    +1.000H2O      = (UO2)2(Cit)2(OH)-3
-      log_k       +16.04            #12BER/CRE
-      -analytic 	16.04000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+2 UO2+2 - H+ + 2 Cit-3 + H2O = (UO2)2(Cit)2(OH)-3
+      log_k 16.04 #12BER/CRE
+      -analytic 16.04E+0 00E+0 00E+0 00E+0 00E+0
 
-+2.000UO2+2    +2.000Cit-3    = (UO2)2(Cit)2-2
-      log_k       +21.30            #05HUM/AND
-      -analytic 	21.30000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+2 UO2+2 + 2 Cit-3 = (UO2)2(Cit)2-2
+      log_k 21.3 #05HUM/AND
+      -analytic 21.3E+0 00E+0 00E+0 00E+0 00E+0
 
-+2.000UO2+2    -3.000H+       +1.000CO3-2    +3.000H2O      = (UO2)2(CO3)(OH)3-
-      log_k       -0.86             #03GUI/FAN
-      -analytic 	-86.00000E-2   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+2 UO2+2 - 3 H+ + CO3-2 + 3 H2O = (UO2)2(CO3)(OH)3-
+      log_k -0.86 #03GUI/FAN
+      -analytic -86E-2 00E+0 00E+0 00E+0 00E+0
 
-+2.000UO2+2    +1.000Edta-4   = (UO2)2(Edta)
-      log_k       +20.60            #05HUM/AND
-      -analytic 	20.60000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+2 UO2+2 + Edta-4 = (UO2)2(Edta)
+      log_k 20.6 #05HUM/AND
+      -analytic 20.6E+0 00E+0 00E+0 00E+0 00E+0
 
-+2.000UO2+2    +1.000NpO2+2   +6.000CO3-2    = (UO2)2(NpO2)(CO3)6-6
-      log_k       +53.59            #01LEM/FUG
-      -analytic 	53.59000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+2 UO2+2 + NpO2+2 + 6 CO3-2 = (UO2)2(NpO2)(CO3)6-6
+      log_k 53.59 #01LEM/FUG
+      -analytic 53.59E+0 00E+0 00E+0 00E+0 00E+0
 
-+2.000UO2+2    -1.000H+       +1.000H2O      = (UO2)2(OH)+3
-      log_k       -2.70             #92GRE/FUG
-      delta_h     +14.353   #kJ/mol 
-#     Enthalpy of formation: -2309.477 kJ/mol  
-      -analytic 	-18.54623E-2   00.00000E+0    -74.97094E+1   00.00000E+0    00.00000E+0    
+2 UO2+2 - H+ + H2O = (UO2)2(OH)+3
+      log_k -2.7 #92GRE/FUG
+      delta_h 14.353 #kJ/mol
+#     Enthalpy of formation: -2309.477 kJ/mol
+      -analytic -18.54623E-2 00E+0 -74.97094E+1 00E+0 00E+0
 
-+2.000UO2+2    -2.000H+       +2.000H2O      = (UO2)2(OH)2+2
-      log_k       -5.62             #20GRE/GAO
-      delta_h     +47.800   #kJ/mol 20GRE/GAO
-#     Enthalpy of formation: -2561.860 kJ/mol  
-      -analytic 	27.54201E-1    00.00000E+0    -24.96768E+2   00.00000E+0    00.00000E+0    
+2 UO2+2 - 2 H+ + 2 H2O = (UO2)2(OH)2+2
+      log_k -5.62 #20GRE/GAO
+      delta_h 47.8 #kJ/mol 20GRE/GAO
+#     Enthalpy of formation: -2561.860 kJ/mol
+      -analytic 27.54201E-1 00E+0 -24.96768E+2 00E+0 00E+0
 
-+3.000UO2+2    -3.000H+       +1.000CO3-2    +3.000H2O      = (UO2)3(CO3)(OH)3+
-      log_k       +0.66             #03GUI/FAN
-      delta_h     +81.131   #kJ/mol 
-#     Enthalpy of formation: -4508.589 kJ/mol  
-      -analytic 	14.87354E+0    00.00000E+0    -42.37767E+2   00.00000E+0    00.00000E+0    
+3 UO2+2 - 3 H+ + CO3-2 + 3 H2O = (UO2)3(CO3)(OH)3+
+      log_k 0.66 #03GUI/FAN
+      delta_h 81.131 #kJ/mol
+#     Enthalpy of formation: -4508.589 kJ/mol
+      -analytic 14.87354E+0 00E+0 -42.37767E+2 00E+0 00E+0
 
-+3.000UO2+2    +6.000CO3-2    = (UO2)3(CO3)6-6
-      log_k       +54.00            #92GRE/FUG
-      delta_h     -62.700   #kJ/mol 92GRE/FUG
-#     Enthalpy of formation: -7171.080 kJ/mol  
-      -analytic 	43.01543E+0    00.00000E+0    32.75049E+2    00.00000E+0    00.00000E+0    
+3 UO2+2 + 6 CO3-2 = (UO2)3(CO3)6-6
+      log_k 54 #92GRE/FUG
+      delta_h -62.7 #kJ/mol 92GRE/FUG
+#     Enthalpy of formation: -7171.080 kJ/mol
+      -analytic 43.01543E+0 00E+0 32.75049E+2 00E+0 00E+0
 
-+3.000UO2+2    -4.000H+       +4.000H2O      = (UO2)3(OH)4+2
-      log_k       -11.90            #92GRE/FUG
-      delta_h     +99.200   #kJ/mol 20GRE/GAO
-#     Enthalpy of formation: -4101.120 kJ/mol  
-      -analytic 	54.79094E-1    00.00000E+0    -51.81577E+2   00.00000E+0    00.00000E+0    
+3 UO2+2 - 4 H+ + 4 H2O = (UO2)3(OH)4+2
+      log_k -11.9 #92GRE/FUG
+      delta_h 99.2 #kJ/mol 20GRE/GAO
+#     Enthalpy of formation: -4101.120 kJ/mol
+      -analytic 54.79094E-1 00E+0 -51.81577E+2 00E+0 00E+0
 
-+3.000UO2+2    -5.000H+       +5.000H2O      = (UO2)3(OH)5+
-      log_k       -15.55            #92GRE/FUG
-      delta_h     +120.700  #kJ/mol 20GRE/GAO
-#     Enthalpy of formation: -4365.450 kJ/mol  
-      -analytic 	55.95732E-1    00.00000E+0    -63.04600E+2   00.00000E+0    00.00000E+0    
+3 UO2+2 - 5 H+ + 5 H2O = (UO2)3(OH)5+
+      log_k -15.55 #92GRE/FUG
+      delta_h 120.7 #kJ/mol 20GRE/GAO
+#     Enthalpy of formation: -4365.450 kJ/mol
+      -analytic 55.95732E-1 00E+0 -63.046E+2 00E+0 00E+0
 
-+3.000UO2+2    -7.000H+       +7.000H2O      = (UO2)3(OH)7-
-      log_k       -32.20            #92SAN/BRU
-      delta_h     +227.015  #kJ/mol 
-#     Enthalpy of formation: -4830.794 kJ/mol  
-      -analytic 	75.71321E-1    00.00000E+0    -11.85782E+3   00.00000E+0    00.00000E+0    
+3 UO2+2 - 7 H+ + 7 H2O = (UO2)3(OH)7-
+      log_k -32.2 #92SAN/BRU
+      delta_h 227.015 #kJ/mol
+#     Enthalpy of formation: -4830.794 kJ/mol
+      -analytic 75.71321E-1 00E+0 -11.85782E+3 00E+0 00E+0
 
-+4.000UO2+2    -7.000H+       +7.000H2O      = (UO2)4(OH)7+
-      log_k       -21.90            #92GRE/FUG
-      -analytic 	-21.90000E+0   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+4 UO2+2 - 7 H+ + 7 H2O = (UO2)4(OH)7+
+      log_k -21.9 #92GRE/FUG
+      -analytic -21.9E+0 00E+0 00E+0 00E+0 00E+0
 
-+1.000Ag+      +2.000CO3-2    = Ag(CO3)2-3
-      log_k       +2.16             #97SVE/SHO
-      delta_h     -28.115   #kJ/mol 
-#     Enthalpy of formation: -1272.786 kJ/mol  
-      -analytic 	-27.65537E-1   00.00000E+0    14.68549E+2    00.00000E+0    00.00000E+0    
+Ag+ + 2 CO3-2 = Ag(CO3)2-3
+      log_k 2.16 #97SVE/SHO
+      delta_h -28.115 #kJ/mol
+#     Enthalpy of formation: -1272.786 kJ/mol
+      -analytic -27.65537E-1 00E+0 14.68549E+2 00E+0 00E+0
 
-+1.000Ag+      +1.000HS-      = Ag(HS)
-      log_k       +14.05            #74NAU/RYZ in 91BAL/NOR; Uncertainty to include available data.
-      delta_h     -78.811   #kJ/mol 
-#     Enthalpy of formation: +10.679   kJ/mol  
-      -analytic 	24.29055E-2    00.00000E+0    41.16585E+2    00.00000E+0    00.00000E+0    
+Ag+ + HS- = Ag(HS)
+      log_k 14.05 #74NAU/RYZ in 91BAL/NOR; Uncertainty to include available data.
+      delta_h -78.811 #kJ/mol
+#     Enthalpy of formation: +10.679   kJ/mol
+      -analytic 24.29055E-2 00E+0 41.16585E+2 00E+0 00E+0
 
-+1.000Ag+      +2.000HS-      = Ag(HS)2-
-      log_k       +18.45            #74NAU/RYZ in 91BAL/NOR; Uncertainty to include available data.
-      delta_h     -105.805  #kJ/mol 
-#     Enthalpy of formation: -32.615   kJ/mol  
-      -analytic 	-86.24032E-3   00.00000E+0    55.26580E+2    00.00000E+0    00.00000E+0    
+Ag+ + 2 HS- = Ag(HS)2-
+      log_k 18.45 #74NAU/RYZ in 91BAL/NOR; Uncertainty to include available data.
+      delta_h -105.805 #kJ/mol
+#     Enthalpy of formation: -32.615   kJ/mol
+      -analytic -86.24032E-3 00E+0 55.2658E+2 00E+0 00E+0
 
-+1.000Ag+      -1.000H+       +1.000H2O      = Ag(OH)
-      log_k       -12.00            #76BAE/MES
-      delta_h     +47.198   #kJ/mol 
-#     Enthalpy of formation: -132.842  kJ/mol  
-      -analytic 	-37.31265E-1   00.00000E+0    -24.65323E+2   00.00000E+0    00.00000E+0    
+Ag+ - H+ + H2O = Ag(OH)
+      log_k -12 #76BAE/MES
+      delta_h 47.198 #kJ/mol
+#     Enthalpy of formation: -132.842  kJ/mol
+      -analytic -37.31265E-1 00E+0 -24.65323E+2 00E+0 00E+0
 
-+1.000Ag+      -2.000H+       +2.000H2O      = Ag(OH)2-
-      log_k       -24.00            #76BAE/MES
-      delta_h     +111.635  #kJ/mol 
-#     Enthalpy of formation: -354.235  kJ/mol  
-      -analytic 	-44.42388E-1   00.00000E+0    -58.31102E+2   00.00000E+0    00.00000E+0    
+Ag+ - 2 H+ + 2 H2O = Ag(OH)2-
+      log_k -24 #76BAE/MES
+      delta_h 111.635 #kJ/mol
+#     Enthalpy of formation: -354.235  kJ/mol
+      -analytic -44.42388E-1 00E+0 -58.31102E+2 00E+0 00E+0
 
-+1.000Ag+      +1.000S2O3-2   = Ag(S2O3)-
-      log_k       +9.23             #74BEL/MAR in 82HÖG
-      delta_h     -58.994   #kJ/mol 74BEL/MAR in 82HÖG
-#     Enthalpy of formation: -605.490  kJ/mol  
-      -analytic 	-11.05305E-1   00.00000E+0    30.81471E+2    00.00000E+0    00.00000E+0    
+Ag+ + S2O3-2 = Ag(S2O3)-
+      log_k 9.23 #74BEL/MAR in 82HÖG
+      delta_h -58.994 #kJ/mol 74BEL/MAR in 82HÖG
+#     Enthalpy of formation: -605.490  kJ/mol
+      -analytic -11.05305E-1 00E+0 30.81471E+2 00E+0 00E+0
 
-+1.000Ag+      +2.000S2O3-2   = Ag(S2O3)2-3
-      log_k       +13.64            #72POU/RIG in 82HÖG
-      delta_h     -86.918   #kJ/mol 
+Ag+ + 2 S2O3-2 = Ag(S2O3)2-3
+      log_k 13.64 #72POU/RIG in 82HÖG
+      delta_h -86.918 #kJ/mol
 #     Enthalpy of formation: -1285.700 kJ/mol  82WAG/EVA
-      -analytic 	-15.87380E-1   00.00000E+0    45.40043E+2    00.00000E+0    00.00000E+0    
+      -analytic -15.8738E-1 00E+0 45.40043E+2 00E+0 00E+0
 
-+1.000Ag+      +1.000SeO3-2   = Ag(SeO3)-
-      log_k       +3.20             #Data from 68MEH and 69MEH/GUB in 05OLI/NOL corrected to I=0 by DH
-      -analytic 	32.00000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+Ag+ + SeO3-2 = Ag(SeO3)-
+      log_k +3.20 #Data from 68MEH and 69MEH/GUB in 05OLI/NOL corrected to I=0 by DH
+      -analytic 32E-1 00E+0 00E+0 00E+0 00E+0
 
-+1.000Ag+      +1.000SO3-2    = Ag(SO3)-
-      log_k       +5.43             
-      -analytic 	54.30000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+Ag+ + SO3-2 = Ag(SO3)-
+      log_k 5.43
+      -analytic 54.3E-1 00E+0 00E+0 00E+0 00E+0
 
-+1.000Ag+      +1.000SO4-2    = Ag(SO4)-
-      log_k       +1.38             
-      delta_h     +4.645    #kJ/mol 
-#     Enthalpy of formation: -798.904  kJ/mol  
-      -analytic 	21.93769E-1    00.00000E+0    -24.26252E+1   00.00000E+0    00.00000E+0    
+Ag+ + SO4-2 = Ag(SO4)-
+      log_k 1.38
+      delta_h 4.645 #kJ/mol
+#     Enthalpy of formation: -798.904  kJ/mol
+      -analytic 21.93769E-1 00E+0 -24.26252E+1 00E+0 00E+0
 
-+1.000Ag+      +1.000Br-      = AgBr
-      log_k       +4.24             #91BAL/NOR, 68WAG
-      delta_h     -23.129   #kJ/mol 
-#     Enthalpy of formation: -38.748   kJ/mol  
-      -analytic 	18.79731E-2    00.00000E+0    12.08112E+2    00.00000E+0    00.00000E+0    
+Ag+ + Br- = AgBr
+      log_k 4.24 #91BAL/NOR, 68WAG
+      delta_h -23.129 #kJ/mol
+#     Enthalpy of formation: -38.748   kJ/mol
+      -analytic 18.79731E-2 00E+0 12.08112E+2 00E+0 00E+0
 
-+1.000Ag+      +2.000Br-      = AgBr2-
-      log_k       +7.28             #91BAL/NOR, 68WAG
-      delta_h     -45.296   #kJ/mol 
-#     Enthalpy of formation: -182.325  kJ/mol  
-      -analytic 	-65.55186E-2   00.00000E+0    23.65975E+2    00.00000E+0    00.00000E+0    
+Ag+ + 2 Br- = AgBr2-
+      log_k 7.28 #91BAL/NOR, 68WAG
+      delta_h -45.296 #kJ/mol
+#     Enthalpy of formation: -182.325  kJ/mol
+      -analytic -65.55186E-2 00E+0 23.65975E+2 00E+0 00E+0
 
-+1.000Ag+      +3.000Br-      = AgBr3-2
-      log_k       +8.71             #91BAL/NOR, 68WAG
-      delta_h     -66.741   #kJ/mol 
-#     Enthalpy of formation: -325.180  kJ/mol  
-      -analytic 	-29.82521E-1   00.00000E+0    34.86125E+2    00.00000E+0    00.00000E+0    
+Ag+ + 3 Br- = AgBr3-2
+      log_k 8.71 #91BAL/NOR, 68WAG
+      delta_h -66.741 #kJ/mol
+#     Enthalpy of formation: -325.180  kJ/mol
+      -analytic -29.82521E-1 00E+0 34.86125E+2 00E+0 00E+0
 
-+1.000Ag+      +1.000Cl-      = AgCl
-      log_k       +3.27             #91BAL/NOR; Uncertainty to include available data.
-      delta_h     -17.100   #kJ/mol 
-#     Enthalpy of formation: -78.390   kJ/mol  
-      -analytic 	27.42086E-2    00.00000E+0    89.31952E+1    00.00000E+0    00.00000E+0    
+Ag+ + Cl- = AgCl
+      log_k 3.27 #91BAL/NOR; Uncertainty to include available data.
+      delta_h -17.1 #kJ/mol
+#     Enthalpy of formation: -78.390   kJ/mol
+      -analytic 27.42086E-2 00E+0 89.31952E+1 00E+0 00E+0
 
-+1.000Ag+      +2.000Cl-      = AgCl2-
-      log_k       +5.27             #91BAL/NOR; Uncertainty to include available data.
-      delta_h     -28.754   #kJ/mol 
-#     Enthalpy of formation: -257.124  kJ/mol  
-      -analytic 	23.25154E-2    00.00000E+0    15.01926E+2    00.00000E+0    00.00000E+0    
+Ag+ + 2 Cl- = AgCl2-
+      log_k 5.27 #91BAL/NOR; Uncertainty to include available data.
+      delta_h -28.754 #kJ/mol
+#     Enthalpy of formation: -257.124  kJ/mol
+      -analytic 23.25154E-2 00E+0 15.01926E+2 00E+0 00E+0
 
-+1.000Ag+      +3.000Cl-      = AgCl3-2
-      log_k       +5.29             #91BAL/NOR; Uncertainty to include available data.
-      delta_h     -29.167   #kJ/mol 
-#     Enthalpy of formation: -424.616  kJ/mol  
-      -analytic 	18.01609E-2    00.00000E+0    15.23499E+2    00.00000E+0    00.00000E+0    
+Ag+ + 3 Cl- = AgCl3-2
+      log_k 5.29 #91BAL/NOR; Uncertainty to include available data.
+      delta_h -29.167 #kJ/mol
+#     Enthalpy of formation: -424.616  kJ/mol
+      -analytic 18.01609E-2 00E+0 15.23499E+2 00E+0 00E+0
 
-+1.000Ag+      +4.000Cl-      = AgCl4-3
-      log_k       +5.51             #91BAL/NOR; Uncertainty to include available data.
-      delta_h     -26.099   #kJ/mol 
-#     Enthalpy of formation: -588.628  kJ/mol  
-      -analytic 	93.76515E-2    00.00000E+0    13.63246E+2    00.00000E+0    00.00000E+0    
+Ag+ + 4 Cl- = AgCl4-3
+      log_k 5.51 #91BAL/NOR; Uncertainty to include available data.
+      delta_h -26.099 #kJ/mol
+#     Enthalpy of formation: -588.628  kJ/mol
+      -analytic 93.76515E-2 00E+0 13.63246E+2 00E+0 00E+0
 
-+1.000Ag+      +1.000CO3-2    = AgCO3-
-      log_k       +2.69             #97SVE/SHO
-      delta_h     -22.838   #kJ/mol 
-#     Enthalpy of formation: -592.278  kJ/mol  
-      -analytic 	-13.11046E-1   00.00000E+0    11.92912E+2    00.00000E+0    00.00000E+0    
+Ag+ + CO3-2 = AgCO3-
+      log_k 2.69 #97SVE/SHO
+      delta_h -22.838 #kJ/mol
+#     Enthalpy of formation: -592.278  kJ/mol
+      -analytic -13.11046E-1 00E+0 11.92912E+2 00E+0 00E+0
 
-+1.000Ag+      +1.000I-       = AgI
-      log_k       +6.58             #76SMI/MAR
-      delta_h     -36.962   #kJ/mol 
-#     Enthalpy of formation: +12.048   kJ/mol  
-      -analytic 	10.45356E-2    00.00000E+0    19.30660E+2    00.00000E+0    00.00000E+0    
+Ag+ + I- = AgI
+      log_k 6.58 #76SMI/MAR
+      delta_h -36.962 #kJ/mol
+#     Enthalpy of formation: +12.048   kJ/mol
+      -analytic 10.45356E-2 00E+0 19.3066E+2 00E+0 00E+0
 
-+1.000Ag+      +2.000I-       = AgI2-
-      log_k       +11.70            #76SMI/MAR
-      delta_h     -76.578   #kJ/mol 
-#     Enthalpy of formation: -84.347   kJ/mol  
-      -analytic 	-17.15890E-1   00.00000E+0    39.99948E+2    00.00000E+0    00.00000E+0    
+Ag+ + 2 I- = AgI2-
+      log_k 11.7 #76SMI/MAR
+      delta_h -76.578 #kJ/mol
+#     Enthalpy of formation: -84.347   kJ/mol
+      -analytic -17.1589E-1 00E+0 39.99948E+2 00E+0 00E+0
 
-+1.000Ag+      +3.000I-       = AgI3-2
-      log_k       +13.28            
-      delta_h     -114.914  #kJ/mol 
-#     Enthalpy of formation: -179.463  kJ/mol  
-      -analytic 	-68.52069E-1   00.00000E+0    60.02376E+2    00.00000E+0    00.00000E+0    
+Ag+ + 3 I- = AgI3-2
+      log_k 13.28
+      delta_h -114.914 #kJ/mol
+#     Enthalpy of formation: -179.463  kJ/mol
+      -analytic -68.52069E-1 00E+0 60.02376E+2 00E+0 00E+0
 
-+1.000Ag+      +1.000NO3-     = AgNO3
-      log_k       -0.29             #91BAL/NOR, 68WAG; Uncertainty to include available data.
-      delta_h     -0.740    #kJ/mol 
+Ag+ + NO3- = AgNO3
+      log_k -0.29 #91BAL/NOR, 68WAG; Uncertainty to include available data.
+      delta_h -0.74 #kJ/mol
 #     Enthalpy of formation: -101.800  kJ/mol  82WAG/EVA
-      -analytic 	-41.96424E-2   00.00000E+0    38.65289E+0    00.00000E+0    00.00000E+0    
+      -analytic -41.96424E-2 00E+0 38.65289E+0 00E+0 00E+0
 
-+1.000Al+3     +1.000Cit-3    = Al(Cit)
-      log_k       +9.90             #95AKR/BOU
-      -analytic 	99.00000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+Al+3 + Cit-3 = Al(Cit)
+      log_k 9.9 #95AKR/BOU
+      -analytic 99E-1 00E+0 00E+0 00E+0 00E+0
 
-+1.000Al+3     -1.000H+       +2.000Cit-3    +1.000H2O      = Al(Cit)2(OH)-4
-      log_k       +10.19            #95AKR/BOU
-      -analytic 	10.19000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+Al+3 - H+ + 2 Cit-3 + H2O = Al(Cit)2(OH)-4
+      log_k 10.19 #95AKR/BOU
+      -analytic 10.19E+0 00E+0 00E+0 00E+0 00E+0
 
-+1.000Al+3     +2.000Cit-3    = Al(Cit)2-3
-      log_k       +14.13            #95AKR/BOU
-      -analytic 	14.13000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+Al+3 + 2 Cit-3 = Al(Cit)2-3
+      log_k 14.13 #95AKR/BOU
+      -analytic 14.13E+0 00E+0 00E+0 00E+0 00E+0
 
-+1.000Al+3     +1.000Edta-4   = Al(Edta)-
-      log_k       +19.08            #95AKR/BOU
-      -analytic 	19.08000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+Al+3 + Edta-4 = Al(Edta)-
+      log_k 19.08 #95AKR/BOU
+      -analytic 19.08E+0 00E+0 00E+0 00E+0 00E+0
 
-+1.000Al+3     +1.000H+       +1.000Cit-3    = Al(HCit)+
-      log_k       +12.90            #95AKR/BOU
-      -analytic 	12.90000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+Al+3 + H+ + Cit-3 = Al(HCit)+
+      log_k 12.9 #95AKR/BOU
+      -analytic 12.9E+0 00E+0 00E+0 00E+0 00E+0
 
-+1.000Al+3     +1.000H+       +1.000Edta-4   = Al(HEdta)
-      log_k       +21.82            #95AKR/BOU
-      -analytic 	21.82000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+Al+3 + H+ + Edta-4 = Al(HEdta)
+      log_k 21.82 #95AKR/BOU
+      -analytic 21.82E+0 00E+0 00E+0 00E+0 00E+0
 
-+1.000Al+3     +1.000HGlu-    = Al(HGlu)+2
-      log_k       +3.20             #08LAK/KIS
-      -analytic 	32.00000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+Al+3 + HGlu- = Al(HGlu)+2
+      log_k 3.2 #08LAK/KIS
+      -analytic 32E-1 00E+0 00E+0 00E+0 00E+0
 
-+1.000Al+3     +1.000H+       +1.000Nta-3    = Al(HNta)+
-      log_k       +15.13            #95AKR/BOU
-      -analytic 	15.13000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+Al+3 + H+ + Nta-3 = Al(HNta)+
+      log_k 15.13 #95AKR/BOU
+      -analytic 15.13E+0 00E+0 00E+0 00E+0 00E+0
 
-+1.000Al+3     +1.000H+       +1.000Ox-2     = Al(HOx)+2
-      log_k       +7.50             #95AKR/BOU
-      -analytic 	75.00000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+Al+3 + H+ + Ox-2 = Al(HOx)+2
+      log_k 7.5 #95AKR/BOU
+      -analytic 75E-1 00E+0 00E+0 00E+0 00E+0
 
-+1.000Al+3     +1.000IO3-     = Al(IO3)+2
-      log_k       +2.46             #estimation NEA87     08/2/95
-      -analytic 	24.60000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+Al+3 + IO3- = Al(IO3)+2
+      log_k 2.46 #estimation NEA87 08/2/95
+      -analytic 24.6E-1 00E+0 00E+0 00E+0 00E+0
 
-+1.000Al+3     +2.000IO3-     = Al(IO3)2+
-      log_k       +4.30             #estimation NEA87     08/2/95
-      -analytic 	43.00000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+Al+3 + 2 IO3- = Al(IO3)2+
+      log_k 4.3 #estimation NEA87 08/2/95
+      -analytic 43E-1 00E+0 00E+0 00E+0 00E+0
 
-+1.000Al+3     +1.000Nta-3    = Al(Nta)
-      log_k       +13.23            #95AKR/BOU
-      -analytic 	13.23000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+Al+3 + Nta-3 = Al(Nta)
+      log_k 13.23 #95AKR/BOU
+      -analytic 13.23E+0 00E+0 00E+0 00E+0 00E+0
 
-+1.000Al+3     -2.000H+       +1.000Nta-3    +2.000H2O      = Al(Nta)(OH)2-2
-      log_k       -0.30             #95AKR/BOU
-      -analytic 	-30.00000E-2   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+Al+3 - 2 H+ + Nta-3 + 2 H2O = Al(Nta)(OH)2-2
+      log_k -0.3 #95AKR/BOU
+      -analytic -30E-2 00E+0 00E+0 00E+0 00E+0
 
-+1.000Al+3     +2.000Nta-3    = Al(Nta)2-3
-      log_k       +20.80            #95AKR/BOU
-      -analytic 	20.80000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+Al+3 + 2 Nta-3 = Al(Nta)2-3
+      log_k 20.8 #95AKR/BOU
+      -analytic 20.8E+0 00E+0 00E+0 00E+0 00E+0
 
-+1.000Al+3     -1.000H+       +1.000Cit-3    +1.000H2O      = Al(OH)(Cit)-
-      log_k       +8.10             #95AKR/BOU
-      -analytic 	81.00000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+Al+3 - H+ + Cit-3 + H2O = Al(OH)(Cit)-
+      log_k 8.1 #95AKR/BOU
+      -analytic 81E-1 00E+0 00E+0 00E+0 00E+0
 
-+1.000Al+3     -1.000H+       +1.000Edta-4   +1.000H2O      = Al(OH)(Edta)-2
-      log_k       +13.00            #95AKR/BOU
-      -analytic 	13.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+Al+3 - H+ + Edta-4 + H2O = Al(OH)(Edta)-2
+      log_k 13 #95AKR/BOU
+      -analytic 13E+0 00E+0 00E+0 00E+0 00E+0
 
-+1.000Al+3     -1.000H+       +1.000HGlu-    +1.000H2O      = Al(OH)(HGlu)+
-      log_k       -0.39             #08LAK/KIS
-      -analytic 	-39.00000E-2   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+Al+3 - H+ + HGlu- + H2O = Al(OH)(HGlu)+
+      log_k -0.39 #08LAK/KIS
+      -analytic -39E-2 00E+0 00E+0 00E+0 00E+0
 
-+1.000Al+3     -1.000H+       +2.000HGlu-    +1.000H2O      = Al(OH)(HGlu)2
-      log_k       +2.85             #08LAK/KIS
-      -analytic 	28.50000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+Al+3 - H+ + 2 HGlu- + H2O = Al(OH)(HGlu)2
+      log_k 2.85 #08LAK/KIS
+      -analytic 28.5E-1 00E+0 00E+0 00E+0 00E+0
 
-+1.000Al+3     -1.000H+       +1.000Nta-3    +1.000H2O      = Al(OH)(Nta)-
-      log_k       +6.79             #95AKR/BOU
-      -analytic 	67.90000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+Al+3 - H+ + Nta-3 + H2O = Al(OH)(Nta)-
+      log_k 6.79 #95AKR/BOU
+      -analytic 67.9E-1 00E+0 00E+0 00E+0 00E+0
 
-+1.000Al+3     -1.000H+       +1.000H2O      = Al(OH)+2
-      log_k       -4.95             #95POK/HEL
-      delta_h     +49.759   #kJ/mol 
-#     Enthalpy of formation: -774.471  kJ/mol  
-      -analytic 	37.67403E-1    00.00000E+0    -25.99094E+2   00.00000E+0    00.00000E+0    
+Al+3 - H+ + H2O = Al(OH)+2
+      log_k -4.95 #95POK/HEL
+      delta_h 49.759 #kJ/mol
+#     Enthalpy of formation: -774.471  kJ/mol
+      -analytic 37.67403E-1 00E+0 -25.99094E+2 00E+0 00E+0
 
-+1.000Al+3     -2.000H+       +1.000Edta-4   +2.000H2O      = Al(OH)2(Edta)-3
-      log_k       +2.30             #95AKR/BOU
-      -analytic 	23.00000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+Al+3 - 2 H+ + Edta-4 + 2 H2O = Al(OH)2(Edta)-3
+      log_k 2.3 #95AKR/BOU
+      -analytic 23E-1 00E+0 00E+0 00E+0 00E+0
 
-+1.000Al+3     -2.000H+       +1.000HGlu-    +2.000H2O      = Al(OH)2(HGlu)
-      log_k       -4.85             #08LAK/KIS
-      -analytic 	-48.50000E-1   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+Al+3 - 2 H+ + HGlu- + 2 H2O = Al(OH)2(HGlu)
+      log_k -4.85 #08LAK/KIS
+      -analytic -48.5E-1 00E+0 00E+0 00E+0 00E+0
 
-+1.000Al+3     -2.000H+       +2.000HGlu-    +2.000H2O      = Al(OH)2(HGlu)2-
-      log_k       -2.60             #08LAK/KIS
-      -analytic 	-26.00000E-1   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+Al+3 - 2 H+ + 2 HGlu- + 2 H2O = Al(OH)2(HGlu)2-
+      log_k -2.6 #08LAK/KIS
+      -analytic -26E-1 00E+0 00E+0 00E+0 00E+0
 
-+1.000Al+3     -2.000H+       +2.000H2O      = Al(OH)2+
-      log_k       -10.58            
-      delta_h     +98.264   #kJ/mol 
+Al+3 - 2 H+ + 2 H2O = Al(OH)2+
+      log_k -10.58
+      delta_h 98.264 #kJ/mol
 #     Enthalpy of formation: -1011.796 kJ/mol  95POK/HEL
-      -analytic 	66.35114E-1    00.00000E+0    -51.32686E+2   00.00000E+0    00.00000E+0    
+      -analytic 66.35114E-1 00E+0 -51.32686E+2 00E+0 00E+0
 
-+1.000Al+3     -2.000H+       +1.000F-       +2.000H2O      = Al(OH)2F
-      log_k       -4.21             
-      delta_h     +118.636  #kJ/mol 
+Al+3 - 2 H+ + F- + 2 H2O = Al(OH)2F
+      log_k -4.21
+      delta_h 118.636 #kJ/mol
 #     Enthalpy of formation: -1326.774 kJ/mol  01TAG/SCH
-      -analytic 	16.57414E+0    00.00000E+0    -61.96790E+2   00.00000E+0    00.00000E+0    
+      -analytic 16.57414E+0 00E+0 -61.9679E+2 00E+0 00E+0
 
-+1.000Al+3     -2.000H+       +2.000F-       +2.000H2O      = Al(OH)2F2-
-      log_k       -1.99             
-      delta_h     +134.839  #kJ/mol 
+Al+3 - 2 H+ + 2 F- + 2 H2O = Al(OH)2F2-
+      log_k -1.99
+      delta_h 134.839 #kJ/mol
 #     Enthalpy of formation: -1645.921 kJ/mol  01TAG/SCH
-      -analytic 	21.63278E+0    00.00000E+0    -70.43131E+2   00.00000E+0    00.00000E+0    
+      -analytic 21.63278E+0 00E+0 -70.43131E+2 00E+0 00E+0
 
-+1.000Al+3     -3.000H+       +3.000H2O      = Al(OH)3
-      log_k       -16.42            
-      delta_h     +144.686  #kJ/mol 
+Al+3 - 3 H+ + 3 H2O = Al(OH)3
+      log_k -16.42
+      delta_h 144.686 #kJ/mol
 #     Enthalpy of formation: -1251.204 kJ/mol  95POK/HEL
-      -analytic 	89.27899E-1    00.00000E+0    -75.57476E+2   00.00000E+0    00.00000E+0    
+      -analytic 89.27899E-1 00E+0 -75.57476E+2 00E+0 00E+0
 
-+1.000Al+3     -3.000H+       +1.000HGlu-    +3.000H2O      = Al(OH)3(HGlu)-
-      log_k       -11.11            #08LAK/KIS
-      -analytic 	-11.11000E+0   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+Al+3 - 3 H+ + HGlu- + 3 H2O = Al(OH)3(HGlu)-
+      log_k -11.11 #08LAK/KIS
+      -analytic -11.11E+0 00E+0 00E+0 00E+0 00E+0
 
-+1.000Al+3     -4.000H+       +4.000H2O      = Al(OH)4-
-      log_k       -22.87            
-      delta_h     +180.881  #kJ/mol 
+Al+3 - 4 H+ + 4 H2O = Al(OH)4-
+      log_k -22.87
+      delta_h 180.881 #kJ/mol
 #     Enthalpy of formation: -1500.839 kJ/mol  95POK/HEL
-      -analytic 	88.18991E-1    00.00000E+0    -94.48073E+2   00.00000E+0    00.00000E+0    
+      -analytic 88.18991E-1 00E+0 -94.48073E+2 00E+0 00E+0
 
-+1.000Al+3     -4.000H+       +1.000HGlu-    +4.000H2O      = Al(OH)4(HGlu)-2
-      log_k       -20.47            #13PAL/TAS
-      -analytic 	-20.47000E+0   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+Al+3 - 4 H+ + HGlu- + 4 H2O = Al(OH)4(HGlu)-2
+      log_k -20.47 #13PAL/TAS
+      -analytic -20.47E+0 00E+0 00E+0 00E+0 00E+0
 
-+1.000Al+3     +1.000Ox-2     = Al(Ox)+
-      log_k       +9.40             #95AKR/BOU
-      -analytic 	94.00000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+Al+3 + Ox-2 = Al(Ox)+
+      log_k 9.4 #95AKR/BOU
+      -analytic 94E-1 00E+0 00E+0 00E+0 00E+0
 
-+1.000Al+3     +2.000Ox-2     = Al(Ox)2-
-      log_k       +15.39            #95AKR/BOU
-      -analytic 	15.39000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+Al+3 + 2 Ox-2 = Al(Ox)2-
+      log_k 15.39 #95AKR/BOU
+      -analytic 15.39E+0 00E+0 00E+0 00E+0 00E+0
 
-+1.000Al+3     +3.000Ox-2     = Al(Ox)3-3
-      log_k       +18.30            #95AKR/BOU
-      -analytic 	18.30000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+Al+3 + 3 Ox-2 = Al(Ox)3-3
+      log_k 18.3 #95AKR/BOU
+      -analytic 18.3E+0 00E+0 00E+0 00E+0 00E+0
 
-+1.000Al+3     +1.000SO4-2    = Al(SO4)+
-      log_k       +3.17             #01TAG/SCH
-      delta_h     +18.869   #kJ/mol 
-#     Enthalpy of formation: -1428.870 kJ/mol  
-      -analytic 	64.75707E-1    00.00000E+0    -98.55965E+1   00.00000E+0    00.00000E+0    
+Al+3 + SO4-2 = Al(SO4)+
+      log_k 3.17 #01TAG/SCH
+      delta_h 18.869 #kJ/mol
+#     Enthalpy of formation: -1428.870 kJ/mol
+      -analytic 64.75707E-1 00E+0 -98.55965E+1 00E+0 00E+0
 
-+2.000Al+3     -2.000H+       +4.000Ox-2     +2.000H2O      = Al2(Ox)4(OH)2-4
-      log_k       +22.00            #95AKR/BOU
-      -analytic 	22.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+2 Al+3 - 2 H+ + 4 Ox-2 + 2 H2O = Al2(Ox)4(OH)2-4
+      log_k 22 #95AKR/BOU
+      -analytic 22E+0 00E+0 00E+0 00E+0 00E+0
 
-+3.000Al+3     -4.000H+       +3.000Cit-3    +4.000H2O      = Al3(Cit)3(OH)4-4
-      log_k       +20.60            #95AKR/BOU
-      -analytic 	20.60000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+3 Al+3 - 4 H+ + 3 Cit-3 + 4 H2O = Al3(Cit)3(OH)4-4
+      log_k 20.6 #95AKR/BOU
+      -analytic 20.6E+0 00E+0 00E+0 00E+0 00E+0
 
-+3.000Al+3     -3.000H+       +3.000Ox-2     +3.000H2O      = Al3(Ox)3(OH)3
-      log_k       +16.00            #95AKR/BOU
-      -analytic 	16.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+3 Al+3 - 3 H+ + 3 Ox-2 + 3 H2O = Al3(Ox)3(OH)3
+      log_k 16 #95AKR/BOU
+      -analytic 16E+0 00E+0 00E+0 00E+0 00E+0
 
-+4.000Al+3     -4.000H+       +4.000Ox-2     +4.000H2O      = Al4(Ox)4(OH)4
-      log_k       +21.00            #95AKR/BOU
-      -analytic 	21.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+4 Al+3 - 4 H+ + 4 Ox-2 + 4 H2O = Al4(Ox)4(OH)4
+      log_k 21 #95AKR/BOU
+      -analytic 21E+0 00E+0 00E+0 00E+0 00E+0
 
-+1.000Al+3     +1.000F-       = AlF+2
-      log_k       +6.98             #01TAG/SCH
-      delta_h     -0.345    #kJ/mol 
-#     Enthalpy of formation: -874.094  kJ/mol  
-      -analytic 	69.19559E-1    00.00000E+0    18.02061E+0    00.00000E+0    00.00000E+0    
+Al+3 + F- = AlF+2
+      log_k 6.98 #01TAG/SCH
+      delta_h -0.345 #kJ/mol
+#     Enthalpy of formation: -874.094  kJ/mol
+      -analytic 69.19559E-1 00E+0 18.02061E+0 00E+0 00E+0
 
-+1.000Al+3     +2.000F-       = AlF2+
-      log_k       +12.50            #01TAG/SCH
-      delta_h     +74.869   #kJ/mol 
-#     Enthalpy of formation: -1134.230 kJ/mol  
-      -analytic 	25.61649E+0    00.00000E+0    -39.10680E+2   00.00000E+0    00.00000E+0    
+Al+3 + 2 F- = AlF2+
+      log_k 12.5 #01TAG/SCH
+      delta_h 74.869 #kJ/mol
+#     Enthalpy of formation: -1134.230 kJ/mol
+      -analytic 25.61649E+0 00E+0 -39.1068E+2 00E+0 00E+0
 
-+1.000Al+3     +3.000F-       = AlF3
-      log_k       +16.55            #01TAG/SCH
-      delta_h     +0.616    #kJ/mol 
-#     Enthalpy of formation: -1543.833 kJ/mol  
-      -analytic 	16.65792E+0    00.00000E+0    -32.17592E+0   00.00000E+0    00.00000E+0    
+Al+3 + 3 F- = AlF3
+      log_k 16.55 #01TAG/SCH
+      delta_h 0.616 #kJ/mol
+#     Enthalpy of formation: -1543.833 kJ/mol
+      -analytic 16.65792E+0 00E+0 -32.17592E+0 00E+0 00E+0
 
-+1.000Al+3     +4.000F-       = AlF4-
-      log_k       +18.93            #01TAG/SCH
-      delta_h     +0.824    #kJ/mol 
-#     Enthalpy of formation: -1878.974 kJ/mol  
-      -analytic 	19.07436E+0    00.00000E+0    -43.04052E+0   00.00000E+0    00.00000E+0    
+Al+3 + 4 F- = AlF4-
+      log_k 18.93 #01TAG/SCH
+      delta_h 0.824 #kJ/mol
+#     Enthalpy of formation: -1878.974 kJ/mol
+      -analytic 19.07436E+0 00E+0 -43.04052E+0 00E+0 00E+0
 
-+1.000Al+3     -1.000H+       +1.000H4(SiO4) = AlH3SiO4+2
-      log_k       -2.38             #01TAG/SCH
-      delta_h     +77.382   #kJ/mol 
-#     Enthalpy of formation: -1922.212 kJ/mol  
-      -analytic 	11.17674E+0    00.00000E+0    -40.41943E+2   00.00000E+0    00.00000E+0    
+Al+3 - H+ + H4(SiO4) = AlH3SiO4+2
+      log_k -2.38 #01TAG/SCH
+      delta_h 77.382 #kJ/mol
+#     Enthalpy of formation: -1922.212 kJ/mol
+      -analytic 11.17674E+0 00E+0 -40.41943E+2 00E+0 00E+0
 
-+1.000Al+3     -1.000H+       +2.000F-       +1.000H2O      = AlOHF2
-      log_k       +0.21             
-      delta_h     +139.337  #kJ/mol 
+Al+3 - H+ + 2 F- + H2O = AlOHF2
+      log_k 0.21
+      delta_h 139.337 #kJ/mol
 #     Enthalpy of formation: -1355.593 kJ/mol  01TAG/SCH
-      -analytic 	24.62079E+0    00.00000E+0    -72.78078E+2   00.00000E+0    00.00000E+0    
+      -analytic 24.62079E+0 00E+0 -72.78078E+2 00E+0 00E+0
 
-+1.000Am+3     +1.000Acetate- = Am(Acetate)+2
-      log_k       +2.94             #11RIC/GRI
-      -analytic 	29.40000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+Am+3 + Acetate- = Am(Acetate)+2
+      log_k 2.94 #11RIC/GRI
+      -analytic 29.4E-1 00E+0 00E+0 00E+0 00E+0
 
-+1.000Am+3     +2.000Acetate- = Am(Acetate)2+
-      log_k       +5.07             #69MOS
-      -analytic 	50.70000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+Am+3 + 2 Acetate- = Am(Acetate)2+
+      log_k 5.07 #69MOS
+      -analytic 50.7E-1 00E+0 00E+0 00E+0 00E+0
 
-+1.000Am+3     +3.000Acetate- = Am(Acetate)3
-      log_k       +6.54             #69MOS
-      -analytic 	65.40000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+Am+3 + 3 Acetate- = Am(Acetate)3
+      log_k 6.54 #69MOS
+      -analytic 65.4E-1 00E+0 00E+0 00E+0 00E+0
 
-+1.000Am+3     +1.000Cit-3    = Am(Cit)
-      log_k       +8.55             #05HUM/AND
-      -analytic 	85.50000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+Am+3 + Cit-3 = Am(Cit)
+      log_k 8.55 #05HUM/AND
+      -analytic 85.5E-1 00E+0 00E+0 00E+0 00E+0
 
-+1.000Am+3     +2.000Cit-3    = Am(Cit)2-3
-      log_k       +13.90            #05HUM/AND
-      -analytic 	13.90000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+Am+3 + 2 Cit-3 = Am(Cit)2-3
+      log_k 13.9 #05HUM/AND
+      -analytic 13.9E+0 00E+0 00E+0 00E+0 00E+0
 
-+1.000Am+3     +1.000CO3-2    = Am(CO3)+
-      log_k       +7.90             #recalculated from 03GUI/FAN
-      delta_h     +18.174   #kJ/mol 
-#     Enthalpy of formation: -1273.757 kJ/mol  
-      -analytic 	11.08395E+0    00.00000E+0    -94.92941E+1   00.00000E+0    00.00000E+0    
+Am+3 + CO3-2 = Am(CO3)+
+      log_k 7.9 #recalculated from 03GUI/FAN
+      delta_h 18.174 #kJ/mol
+#     Enthalpy of formation: -1273.757 kJ/mol
+      -analytic 11.08395E+0 00E+0 -94.92941E+1 00E+0 00E+0
 
-+1.000Am+3     +2.000CO3-2    = Am(CO3)2-
-      log_k       +12.60            #recalculated from 03GUI/FAN
-      -analytic 	12.60000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+Am+3 + 2 CO3-2 = Am(CO3)2-
+      log_k 12.6 #recalculated from 03GUI/FAN
+      -analytic 12.6E+0 00E+0 00E+0 00E+0 00E+0
 
-+1.000Am+3     +3.000CO3-2    = Am(CO3)3-3
-      log_k       +14.60            #Recalculated from 03GUI/FAN
-      -analytic 	14.60000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+Am+3 + 3 CO3-2 = Am(CO3)3-3
+      log_k 14.6 #Recalculated from 03GUI/FAN
+      -analytic 14.6E+0 00E+0 00E+0 00E+0 00E+0
 
-+1.000Am+3     -1.000e-       +5.000CO3-2    = Am(CO3)5-6
-      log_k       -5.10             #03GUI/FAN
-      -analytic 	-51.00000E-1   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+Am+3 - e- + 5 CO3-2 = Am(CO3)5-6
+      log_k -5.1 #03GUI/FAN
+      -analytic -51E-1 00E+0 00E+0 00E+0 00E+0
 
-+1.000Am+3     +1.000Edta-4   = Am(Edta)-
-      log_k       +19.67            #05HUM/AND
-      delta_h     -10.600   #kJ/mol 05HUM/AND
-#     Enthalpy of formation: -2332.100 kJ/mol  
-      -analytic 	17.81296E+0    00.00000E+0    55.36766E+1    00.00000E+0    00.00000E+0    
+Am+3 + Edta-4 = Am(Edta)-
+      log_k 19.67 #05HUM/AND
+      delta_h -10.6 #kJ/mol 05HUM/AND
+#     Enthalpy of formation: -2332.100 kJ/mol
+      -analytic 17.81296E+0 00E+0 55.36766E+1 00E+0 00E+0
 
-+1.000Am+3     +1.000H2(PO4)- = Am(H2PO4)+2
-      log_k       +2.46             #20GRE/GAO
-      -analytic 	24.60000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+Am+3 + H2(PO4)- = Am(H2PO4)+2
+      log_k 2.46 #20GRE/GAO
+      -analytic 24.6E-1 00E+0 00E+0 00E+0 00E+0
 
-+1.000H+       +1.000Am+3     +1.000Cit-3    = Am(HCit)+
-      log_k       +12.86            #05HUM/AND
-      -analytic 	12.86000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+H+ + Am+3 + Cit-3 = Am(HCit)+
+      log_k 12.86 #05HUM/AND
+      -analytic 12.86E+0 00E+0 00E+0 00E+0 00E+0
 
-+2.000H+       +1.000Am+3     +2.000Cit-3    = Am(HCit)2-
-      log_k       +23.52            #05HUM/AND
-      -analytic 	23.52000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+2 H+ + Am+3 + 2 Cit-3 = Am(HCit)2-
+      log_k 23.52 #05HUM/AND
+      -analytic 23.52E+0 00E+0 00E+0 00E+0 00E+0
 
-+1.000H+       +1.000Am+3     +1.000CO3-2    = Am(HCO3)+2
-      log_k       +13.43            #03GUI/FAN
-      -analytic 	13.43000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+H+ + Am+3 + CO3-2 = Am(HCO3)+2
+      log_k 13.43 #03GUI/FAN
+      -analytic 13.43E+0 00E+0 00E+0 00E+0 00E+0
 
-+1.000H+       +1.000Am+3     +1.000Edta-4   = Am(HEdta)
-      log_k       +21.84            #05HUM/AND
-      -analytic 	21.84000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+H+ + Am+3 + Edta-4 = Am(HEdta)
+      log_k 21.84 #05HUM/AND
+      -analytic 21.84E+0 00E+0 00E+0 00E+0 00E+0
 
--1.000H+       +1.000Am+3     +1.000H2(PO4)- = Am(HPO4)+
-      log_k       -1.74             #Estimated by correlation with An(III) in function of ionic radii.
-      -analytic 	-17.40000E-1   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+- H+ + Am+3 + H2(PO4)- = Am(HPO4)+
+      log_k -1.74 #Estimated by correlation with An(III) in function of ionic radii.
+      -analytic -17.4E-1 00E+0 00E+0 00E+0 00E+0
 
--2.000H+       +1.000Am+3     +2.000H2(PO4)- = Am(HPO4)2-
-      log_k       -5.30             #Estimated by correlation with An(III) in function of ionic radii.
-      -analytic 	-53.00000E-1   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+- 2 H+ + Am+3 + 2 H2(PO4)- = Am(HPO4)2-
+      log_k -5.3 #Estimated by correlation with An(III) in function of ionic radii.
+      -analytic -53E-1 00E+0 00E+0 00E+0 00E+0
 
-+1.000Am+3     +1.000NO3-     = Am(NO3)+2
-      log_k       +1.28             #20GRE/GAO
-      delta_h     +1.800    #kJ/mol 20GRE/GAO
-#     Enthalpy of formation: -821.750  kJ/mol  
-      -analytic 	15.95346E-1    00.00000E+0    -94.02055E+0   00.00000E+0    00.00000E+0    
+Am+3 + NO3- = Am(NO3)+2
+      log_k 1.28 #20GRE/GAO
+      delta_h 1.8 #kJ/mol 20GRE/GAO
+#     Enthalpy of formation: -821.750  kJ/mol
+      -analytic 15.95346E-1 00E+0 -94.02055E+0 00E+0 00E+0
 
-+1.000Am+3     +2.000NO3-     = Am(NO3)2+
-      log_k       +0.88             #20GRE/GAO
-      delta_h     +10.800   #kJ/mol 20GRE/GAO
-#     Enthalpy of formation: -1019.600 kJ/mol  
-      -analytic 	27.72079E-1    00.00000E+0    -56.41233E+1   00.00000E+0    00.00000E+0    
+Am+3 + 2 NO3- = Am(NO3)2+
+      log_k 0.88 #20GRE/GAO
+      delta_h 10.8 #kJ/mol 20GRE/GAO
+#     Enthalpy of formation: -1019.600 kJ/mol
+      -analytic 27.72079E-1 00E+0 -56.41233E+1 00E+0 00E+0
 
-+1.000Am+3     +1.000Nta-3    = Am(Nta)
-      log_k       +13.00            #95AKR/BOU
-      -analytic 	13.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+Am+3 + Nta-3 = Am(Nta)
+      log_k 13 #95AKR/BOU
+      -analytic 13E+0 00E+0 00E+0 00E+0 00E+0
 
--1.000H+       +1.000Am+3     +1.000H2O      = Am(OH)+2
-      log_k       -7.20             #03GUI/FAN, 88STA/KIM1, 94RUN/KIM, 83EDE/BUC, 83CAC/CHO, 92WIM/KLE
-      delta_h     +41.492   #kJ/mol 
-#     Enthalpy of formation: -861.038  kJ/mol  
-      -analytic 	69.08637E-3    00.00000E+0    -21.67278E+2   00.00000E+0    00.00000E+0    
+- H+ + Am+3 + H2O = Am(OH)+2
+      log_k -7.2 #03GUI/FAN, 88STA/KIM1, 94RUN/KIM, 83EDE/BUC, 83CAC/CHO, 92WIM/KLE
+      delta_h 41.492 #kJ/mol
+#     Enthalpy of formation: -861.038  kJ/mol
+      -analytic 69.08637E-3 00E+0 -21.67278E+2 00E+0 00E+0
 
--2.000H+       +1.000Am+3     +1.000HGlu-    +2.000H2O      = Am(OH)2(HGlu)
-      log_k       -10.97            #Analogy with Pu(OH)2(HIsa)(aq)
-      -analytic 	-10.97000E+0   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+- 2 H+ + Am+3 + HGlu- + 2 H2O = Am(OH)2(HGlu)
+      log_k -10.97 #Analogy with Pu(OH)2(HIsa)(aq)
+      -analytic -10.97E+0 00E+0 00E+0 00E+0 00E+0
 
--2.000H+       +1.000Am+3     +1.000HIsa-    +2.000H2O      = Am(OH)2(HIsa)
-      log_k       -10.97            #Analogy with Pu(OH)2(HIsa)(aq)
-      -analytic 	-10.97000E+0   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+- 2 H+ + Am+3 + HIsa- + 2 H2O = Am(OH)2(HIsa)
+      log_k -10.97 #Analogy with Pu(OH)2(HIsa)(aq)
+      -analytic -10.97E+0 00E+0 00E+0 00E+0 00E+0
 
--2.000H+       +1.000Am+3     +2.000H2O      = Am(OH)2+
-      log_k       -15.10            #03GUI/FAN, 88STA/KIM1, 94RUN/KIM, 83EDE/BUC, 83CAC/CHO, 92WIM/KLE
-      delta_h     +94.628   #kJ/mol 
-#     Enthalpy of formation: -1093.732 kJ/mol  
-      -analytic 	14.78114E-1    00.00000E+0    -49.42765E+2   00.00000E+0    00.00000E+0    
+- 2 H+ + Am+3 + 2 H2O = Am(OH)2+
+      log_k -15.1 #03GUI/FAN, 88STA/KIM1, 94RUN/KIM, 83EDE/BUC, 83CAC/CHO, 92WIM/KLE
+      delta_h 94.628 #kJ/mol
+#     Enthalpy of formation: -1093.732 kJ/mol
+      -analytic 14.78114E-1 00E+0 -49.42765E+2 00E+0 00E+0
 
--3.000H+       +1.000Am+3     +3.000H2O      = Am(OH)3
-      log_k       -26.20            #03GUI/FAN, 88STA/KIM1, 94RUN/KIM, 83EDE/BUC, 83CAC/CHO, 92WIM/KLE
-      delta_h     +156.808  #kJ/mol 
-#     Enthalpy of formation: -1317.382 kJ/mol  
-      -analytic 	12.71582E-1    00.00000E+0    -81.90652E+2   00.00000E+0    00.00000E+0    
+- 3 H+ + Am+3 + 3 H2O = Am(OH)3
+      log_k -26.2 #03GUI/FAN, 88STA/KIM1, 94RUN/KIM, 83EDE/BUC, 83CAC/CHO, 92WIM/KLE
+      delta_h 156.808 #kJ/mol
+#     Enthalpy of formation: -1317.382 kJ/mol
+      -analytic 12.71582E-1 00E+0 -81.90652E+2 00E+0 00E+0
 
-+1.000Am+3     +1.000Ox-2     = Am(Ox)+
-      log_k       +6.51             #05HUM/AND
-      -analytic 	65.10000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+Am+3 + Ox-2 = Am(Ox)+
+      log_k 6.51 #05HUM/AND
+      -analytic 65.1E-1 00E+0 00E+0 00E+0 00E+0
 
-+1.000Am+3     +2.000Ox-2     = Am(Ox)2-
-      log_k       +10.71            #05HUM/AND
-      -analytic 	10.71000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+Am+3 + 2 Ox-2 = Am(Ox)2-
+      log_k 10.71 #05HUM/AND
+      -analytic 10.71E+0 00E+0 00E+0 00E+0 00E+0
 
-+1.000Am+3     +3.000Ox-2     = Am(Ox)3-3
-      log_k       +13.00            #05HUM/AND
-      -analytic 	13.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+Am+3 + 3 Ox-2 = Am(Ox)3-3
+      log_k 13 #05HUM/AND
+      -analytic 13E+0 00E+0 00E+0 00E+0 00E+0
 
-+1.000Am+3     +1.000Phthalat-2 = Am(Phthalat)+
-      log_k       +4.93             #In analogy with Cm
-      -analytic 	49.30000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+Am+3 + Phthalat-2 = Am(Phthalat)+
+      log_k 4.93 #In analogy with Cm
+      -analytic 49.3E-1 00E+0 00E+0 00E+0 00E+0
 
--2.000H+       +1.000Am+3     +1.000H2(PO4)- = Am(PO4)
-      log_k       -7.76             #1. Estimated by correlation with An(III) in function of ionic radii
-      -analytic 	-77.60000E-1   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+- 2 H+ + Am+3 + H2(PO4)- = Am(PO4)
+      log_k -7.76 #1. Estimated by correlation with An(III) in function of ionic radii
+      -analytic -77.6E-1 00E+0 00E+0 00E+0 00E+0
 
--4.000H+       +1.000Am+3     +2.000H2(PO4)- = Am(PO4)2-3
-      log_k       -19.41            #Estimated by correlation with An(III) in function of ionic radii.
-      -analytic 	-19.41000E+0   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+- 4 H+ + Am+3 + 2 H2(PO4)- = Am(PO4)2-3
+      log_k -19.41 #Estimated by correlation with An(III) in function of ionic radii.
+      -analytic -19.41E+0 00E+0 00E+0 00E+0 00E+0
 
-+1.000Am+3     +1.000SO4-2    = Am(SO4)+
-      log_k       +3.50             #20GRE/GAO
-      delta_h     +40.000   #kJ/mol 20GRE/GAO
-#     Enthalpy of formation: -1486.040 kJ/mol  
-      -analytic 	10.50770E+0    00.00000E+0    -20.89346E+2   00.00000E+0    00.00000E+0    
+Am+3 + SO4-2 = Am(SO4)+
+      log_k 3.5 #20GRE/GAO
+      delta_h 40 #kJ/mol 20GRE/GAO
+#     Enthalpy of formation: -1486.040 kJ/mol
+      -analytic 10.5077E+0 00E+0 -20.89346E+2 00E+0 00E+0
 
-+1.000Am+3     +2.000SO4-2    = Am(SO4)2-
-      log_k       +5.00             #20GRE/GAO
-      delta_h     +70.000   #kJ/mol 20GRE/GAO
-#     Enthalpy of formation: -2365.380 kJ/mol  
-      -analytic 	17.26347E+0    00.00000E+0    -36.56355E+2   00.00000E+0    00.00000E+0    
+Am+3 + 2 SO4-2 = Am(SO4)2-
+      log_k 5 #20GRE/GAO
+      delta_h 70 #kJ/mol 20GRE/GAO
+#     Enthalpy of formation: -2365.380 kJ/mol
+      -analytic 17.26347E+0 00E+0 -36.56355E+2 00E+0 00E+0
 
-+1.000Am+3     +1.000Cl-      = AmCl+2
-      log_k       +0.24             #20GRE/GAO
-      delta_h     +19.390   #kJ/mol 00YEH/MAD
-#     Enthalpy of formation: -764.390  kJ/mol  
-      -analytic 	36.36982E-1    00.00000E+0    -10.12810E+2   00.00000E+0    00.00000E+0    
+Am+3 + Cl- = AmCl+2
+      log_k 0.24 #20GRE/GAO
+      delta_h 19.39 #kJ/mol 00YEH/MAD
+#     Enthalpy of formation: -764.390  kJ/mol
+      -analytic 36.36982E-1 00E+0 -10.1281E+2 00E+0 00E+0
 
-+1.000Am+3     +2.000Cl-      = AmCl2+
-      log_k       -0.81             #20GRE/GAO
-      delta_h     +54.900   #kJ/mol 20GRE/GAO
-#     Enthalpy of formation: -895.960  kJ/mol  
-      -analytic 	88.08067E-1    00.00000E+0    -28.67627E+2   00.00000E+0    00.00000E+0    
+Am+3 + 2 Cl- = AmCl2+
+      log_k -0.81 #20GRE/GAO
+      delta_h 54.9 #kJ/mol 20GRE/GAO
+#     Enthalpy of formation: -895.960  kJ/mol
+      -analytic 88.08067E-1 00E+0 -28.67627E+2 00E+0 00E+0
 
-+1.000Am+3     +1.000F-       = AmF+2
-      log_k       +3.40             #20GRE/GAO
-      delta_h     +12.100   #kJ/mol 20GRE/GAO
-#     Enthalpy of formation: -939.950  kJ/mol  
-      -analytic 	55.19829E-1    00.00000E+0    -63.20270E+1   00.00000E+0    00.00000E+0    
+Am+3 + F- = AmF+2
+      log_k 3.4 #20GRE/GAO
+      delta_h 12.1 #kJ/mol 20GRE/GAO
+#     Enthalpy of formation: -939.950  kJ/mol
+      -analytic 55.19829E-1 00E+0 -63.2027E+1 00E+0 00E+0
 
-+1.000Am+3     +2.000F-       = AmF2+
-      log_k       +5.80             #20GRE/GAO
-      delta_h     +45.100   #kJ/mol 20GRE/GAO
-#     Enthalpy of formation: -1242.300 kJ/mol  
-      -analytic 	13.70118E+0    00.00000E+0    -23.55737E+2   00.00000E+0    00.00000E+0    
+Am+3 + 2 F- = AmF2+
+      log_k 5.8 #20GRE/GAO
+      delta_h 45.1 #kJ/mol 20GRE/GAO
+#     Enthalpy of formation: -1242.300 kJ/mol
+      -analytic 13.70118E+0 00E+0 -23.55737E+2 00E+0 00E+0
 
-+1.000Am+3     +3.000F-       = AmF3
-      log_k       +10.82            #69AZI/LYL
-      delta_h     +20.407   #kJ/mol 
-#     Enthalpy of formation: -1602.342 kJ/mol  
-      -analytic 	14.39515E+0    00.00000E+0    -10.65932E+2   00.00000E+0    00.00000E+0    
+Am+3 + 3 F- = AmF3
+      log_k 10.82 #69AZI/LYL
+      delta_h 20.407 #kJ/mol
+#     Enthalpy of formation: -1602.342 kJ/mol
+      -analytic 14.39515E+0 00E+0 -10.65932E+2 00E+0 00E+0
 
-+1.000AmO2+    +1.000CO3-2    = AmO2(CO3)-
-      log_k       +5.10             #03GUI/FAN
-      -analytic 	51.00000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+AmO2+ + CO3-2 = AmO2(CO3)-
+      log_k 5.1 #03GUI/FAN
+      -analytic 51E-1 00E+0 00E+0 00E+0 00E+0
 
-+1.000AmO2+    +2.000CO3-2    = AmO2(CO3)2-3
-      log_k       +6.70             #03GUI/FAN
-      -analytic 	67.00000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+AmO2+ + 2 CO3-2 = AmO2(CO3)2-3
+      log_k 6.7 #03GUI/FAN
+      -analytic 67E-1 00E+0 00E+0 00E+0 00E+0
 
-+1.000AmO2+    +3.000CO3-2    = AmO2(CO3)3-5
-      log_k       +5.10             #03GUI/FAN
-      -analytic 	51.00000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+AmO2+ + 3 CO3-2 = AmO2(CO3)3-5
+      log_k 5.1 #03GUI/FAN
+      -analytic 51E-1 00E+0 00E+0 00E+0 00E+0
 
--2.000H+       +1.000AmO2+    +2.000H2O      = AmO2(OH)2-
-      log_k       -23.60            #03GUI/FAN
-      -analytic 	-23.60000E+0   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+- 2 H+ + AmO2+ + 2 H2O = AmO2(OH)2-
+      log_k -23.6 #03GUI/FAN
+      -analytic -23.6E+0 00E+0 00E+0 00E+0 00E+0
 
--1.000H+       +1.000AmO2+    +1.000H2O      = AmO2OH
-      log_k       -11.30            #03GUI/FAN
-      -analytic 	-11.30000E+0   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+- H+ + AmO2+ + H2O = AmO2OH
+      log_k -11.3 #03GUI/FAN
+      -analytic -11.3E+0 00E+0 00E+0 00E+0 00E+0
 
--1.000H+       +1.000Am+3     +1.000H4(SiO4) = AmSiO(OH)3+2
-      log_k       -2.31             #Original data 07THA/SIN, 05PAN/KIM and 97STE/FAN
-      delta_h     +47.963   #kJ/mol 20GRE/GAO
-#     Enthalpy of formation: -2029.931 kJ/mol  
-      -analytic 	60.92757E-1    00.00000E+0    -25.05282E+2   00.00000E+0    00.00000E+0    
+- H+ + Am+3 + H4(SiO4) = AmSiO(OH)3+2
+      log_k -2.31 #Original data 07THA/SIN, 05PAN/KIM and 97STE/FAN
+      delta_h 47.963 #kJ/mol 20GRE/GAO
+#     Enthalpy of formation: -2029.931 kJ/mol
+      -analytic 60.92757E-1 00E+0 -25.05282E+2 00E+0 00E+0
 
--3.000H+       +1.000H3(AsO3) = AsO3-3
-      log_k       -38.59            #79IVA/VOR
-      -analytic 	-38.59000E+0   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+- 3 H+ + H3(AsO3) = AsO3-3
+      log_k -38.59 #79IVA/VOR
+      -analytic -38.59E+0 00E+0 00E+0 00E+0 00E+0
 
-+1.000H+       +1.000B(OH)4-  -1.000H2O      = B(OH)3
-      log_k       +9.24             
-      delta_h     -13.514   #kJ/mol 
+H+ + B(OH)4- - H2O = B(OH)3
+      log_k 9.24
+      delta_h -13.514 #kJ/mol
 #     Enthalpy of formation: -1072.800 kJ/mol  01LEM/FUG
-      -analytic 	68.72449E-1    00.00000E+0    70.58854E+1    00.00000E+0    00.00000E+0    
+      -analytic 68.72449E-1 00E+0 70.58854E+1 00E+0 00E+0
 
-+2.000H+       +3.000B(OH)4-  -7.000H2O      = B3O5-
-      log_k       +20.90            #97CRO
-      -analytic 	20.90000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+2 H+ + 3 B(OH)4- - 7 H2O = B3O5-
+      log_k 20.9 #97CRO
+      -analytic 20.9E+0 00E+0 00E+0 00E+0 00E+0
 
-+2.000H+       +4.000B(OH)4-  -9.000H2O      = B4O7-2
-      log_k       +21.90            #97CRO
-      -analytic 	21.90000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+2 H+ + 4 B(OH)4- - 9 H2O = B4O7-2
+      log_k 21.9 #97CRO
+      -analytic 21.9E+0 00E+0 00E+0 00E+0 00E+0
 
-+1.000Ba+2     +1.000CO3-2    = Ba(CO3)
-      log_k       +2.71             #86BUS/PLU
-      delta_h     +14.841   #kJ/mol 86BUS/PLU
-#     Enthalpy of formation: -1195.189 kJ/mol  
-      -analytic 	53.10032E-1    00.00000E+0    -77.51994E+1   00.00000E+0    00.00000E+0    
+Ba+2 + CO3-2 = Ba(CO3)
+      log_k 2.71 #86BUS/PLU
+      delta_h 14.841 #kJ/mol 86BUS/PLU
+#     Enthalpy of formation: -1195.189 kJ/mol
+      -analytic 53.10032E-1 00E+0 -77.51994E+1 00E+0 00E+0
 
-+1.000Ba+2     +1.000H+       +1.000CO3-2    = Ba(HCO3)+
-      log_k       +11.31            #86BUS/PLU
-      delta_h     +8.560    #kJ/mol 86BUS/PLU
-#     Enthalpy of formation: -1201.470 kJ/mol  
-      -analytic 	12.80965E+0    00.00000E+0    -44.71199E+1   00.00000E+0    00.00000E+0    
+Ba+2 + H+ + CO3-2 = Ba(HCO3)+
+      log_k 11.31 #86BUS/PLU
+      delta_h 8.56 #kJ/mol 86BUS/PLU
+#     Enthalpy of formation: -1201.470 kJ/mol
+      -analytic 12.80965E+0 00E+0 -44.71199E+1 00E+0 00E+0
 
-+1.000Ba+2     +1.000NO3-     = Ba(NO3)+
-      log_k       -0.31             
-      delta_h     +6.819    #kJ/mol 
-#     Enthalpy of formation: -734.831  kJ/mol  
-      -analytic 	88.46375E-2    00.00000E+0    -35.61812E+1   00.00000E+0    00.00000E+0    
+Ba+2 + NO3- = Ba(NO3)+
+      log_k -0.31
+      delta_h 6.819 #kJ/mol
+#     Enthalpy of formation: -734.831  kJ/mol
+      -analytic 88.46375E-2 00E+0 -35.61812E+1 00E+0 00E+0
 
-+1.000Ba+2     -1.000H+       +1.000H2O      = Ba(OH)+
-      log_k       -13.47            #76BAE/MES
-      delta_h     +87.397   #kJ/mol 
-#     Enthalpy of formation: -733.233  kJ/mol  
-      -analytic 	18.41297E-1    00.00000E+0    -45.65063E+2   00.00000E+0    00.00000E+0    
+Ba+2 - H+ + H2O = Ba(OH)+
+      log_k -13.47 #76BAE/MES
+      delta_h 87.397 #kJ/mol
+#     Enthalpy of formation: -733.233  kJ/mol
+      -analytic 18.41297E-1 00E+0 -45.65063E+2 00E+0 00E+0
 
-+1.000Ba+2     +1.000SO4-2    = Ba(SO4)
-      log_k       +2.70             #76SMI/MAR; Uncertainty to include available data.
-      delta_h     +7.367    #kJ/mol 
-#     Enthalpy of formation: -1436.772 kJ/mol  
-      -analytic 	39.90643E-1    00.00000E+0    -38.48052E+1   00.00000E+0    00.00000E+0    
+Ba+2 + SO4-2 = Ba(SO4)
+      log_k 2.7 #76SMI/MAR; Uncertainty to include available data.
+      delta_h 7.367 #kJ/mol
+#     Enthalpy of formation: -1436.772 kJ/mol
+      -analytic 39.90643E-1 00E+0 -38.48052E+1 00E+0 00E+0
 
-+2.000Ba+2     +1.000UO2+2    +3.000CO3-2    = Ba2UO2(CO3)3
-      log_k       +29.75            #06DON/BRO
-      -analytic 	29.75000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+2 Ba+2 + UO2+2 + 3 CO3-2 = Ba2UO2(CO3)3
+      log_k 29.75 #06DON/BRO
+      -analytic 29.75E+0 00E+0 00E+0 00E+0 00E+0
 
-+1.000Ba+2     +1.000B(OH)4-  = BaB(OH)4+
-      log_k       +1.49             #80BAS
-      -analytic 	14.90000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+Ba+2 + B(OH)4- = BaB(OH)4+
+      log_k 1.49 #80BAS
+      -analytic 14.9E-1 00E+0 00E+0 00E+0 00E+0
 
-+1.000Ba+2     +1.000F-       = BaF+
-      log_k       +0.40             
-      delta_h     +6.698    #kJ/mol 
+Ba+2 + F- = BaF+
+      log_k 0.4
+      delta_h 6.698 #kJ/mol
 #     Enthalpy of formation: -863.452  kJ/mol  97SVE/SHO
-      -analytic 	15.73439E-1    00.00000E+0    -34.98609E+1   00.00000E+0    00.00000E+0    
-
-+1.000Ba+2     +1.000UO2+2    +3.000CO3-2    = BaUO2(CO3)3-2
-      log_k       +25.60            #20GRE/GAO
-      -analytic 	25.60000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
-
--1.000H+       +1.000CO3-2    +1.000H2O      +1.000Be+2     = Be(OH)(CO3)-
-      log_k       +1.85             #87BRU/GRE
-      -analytic 	18.50000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
-
--1.000H+       +1.000H2O      +1.000Be+2     = Be(OH)+
-      log_k       -5.49             #17CAM/COL
-      -analytic 	-54.90000E-1   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
-
--2.000H+       +2.000H2O      +1.000Be+2     = Be(OH)2
-      log_k       -13.70            #20ÇEV/GAO
-      -analytic 	-13.70000E+0   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
-
--2.000H+       +1.000CO3-2    +2.000H2O      +1.000Be+2     = Be(OH)2(CO3)-2
-      log_k       -6.04             #87BRU/GRE
-      -analytic 	-60.40000E-1   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
-
--3.000H+       +3.000H2O      +1.000Be+2     = Be(OH)3-
-      log_k       -24.30            #20ÇEV/GAO
-      -analytic 	-24.30000E+0   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
-
--4.000H+       +4.000H2O      +1.000Be+2     = Be(OH)4-2
-      log_k       -37.60            #20ÇEV/GAO
-      -analytic 	-37.60000E+0   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
-
-+2.000SO4-2    +1.000Be+2     = Be(SO4)2-2
-      log_k       +3.35             #67SEI/SAK
-      -analytic 	33.50000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
-
-+3.000SO4-2    +1.000Be+2     = Be(SO4)3-4
-      log_k       +4.58             #67SEI/SAK
-      -analytic 	45.80000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
-
--1.000H+       +1.000H2O      +2.000Be+2     = Be2(OH)+3
-      log_k       -3.47             #87BRU
-      delta_h     +20.420   #kJ/mol 67MES/BAE
-#     Enthalpy of formation: -1031.010 kJ/mol  
-      -analytic 	10.74304E-2    00.00000E+0    -10.66611E+2   00.00000E+0    00.00000E+0    
-
--1.000H+       +1.000CO3-2    +1.000H2O      +3.000Be+2     = Be3(OH)(CO3)+3
-      log_k       +9.47             #87BRU/GRE
-      -analytic 	94.70000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
-
--3.000H+       +3.000CO3-2    +3.000H2O      +3.000Be+2     = Be3(OH)3(CO3)3-3
-      log_k       +9.04             #87BRU/GRE
-      -analytic 	90.40000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
-
--3.000H+       +3.000H2O      +3.000Be+2     = Be3(OH)3+3
-      log_k       -8.86             #87BRU
-      delta_h     +66.944   #kJ/mol 67MES/BAE
-#     Enthalpy of formation: -1938.946 kJ/mol  
-      -analytic 	28.68085E-1    00.00000E+0    -34.96729E+2   00.00000E+0    00.00000E+0    
-
--4.000H+       +3.000CO3-2    +4.000H2O      +3.000Be+2     = Be3(OH)4(CO3)3-4
-      log_k       +1.06             #87BRU/GRE
-      -analytic 	10.60000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
-
--4.000H+       +1.000CO3-2    +4.000H2O      +5.000Be+2     = Be5(OH)4(CO3)+4
-      log_k       +1.16             #87BRU/GREa
-      -analytic 	11.60000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
-
--6.000H+       +6.000H2O      +5.000Be+2     = Be5(OH)6+4
-      log_k       -19.50            #87BRU
-      -analytic 	-19.50000E+0   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
-
--5.000H+       +2.000CO3-2    +5.000H2O      +6.000Be+2     = Be6(OH)5(CO3)2+3
-      log_k       +8.91             #87BRU/GREa
-      -analytic 	89.10000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
-
--8.000H+       +8.000H2O      +6.000Be+2     = Be6(OH)8+4
-      log_k       -26.30            #87BRU
-      -analytic 	-26.30000E+0   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
-
-+1.000Cl-      +1.000Be+2     = BeCl+
-      log_k       +0.19             #65MOR/JON
-      -analytic 	19.00000E-2    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
-
-+1.000CO3-2    +1.000Be+2     = BeCO3
-      log_k       +8.57             #87BRU/GRE
-      -analytic 	85.70000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
-
-+1.000F-       +1.000Be+2     = BeF+
-      log_k       +5.52             #69MES/BAE
-      delta_h     -1.464    #kJ/mol 69MES/BAE
-#     Enthalpy of formation: -719.614  kJ/mol  
-      -analytic 	52.63518E-1    00.00000E+0    76.47005E+0    00.00000E+0    00.00000E+0    
-
-+2.000F-       +1.000Be+2     = BeF2
-      log_k       +9.67             #69MES/BAE
-      delta_h     -6.318    #kJ/mol 69MES/BAE
-#     Enthalpy of formation: -1059.818 kJ/mol  
-      -analytic 	85.63134E-1    00.00000E+0    33.00121E+1    00.00000E+0    00.00000E+0    
-
-+3.000F-       +1.000Be+2     = BeF3-
-      log_k       +12.44            #69MES/BAE
-      delta_h     -7.531    #kJ/mol 69MES/BAE
-#     Enthalpy of formation: -1396.381 kJ/mol  
-      -analytic 	11.12063E+0    00.00000E+0    39.33715E+1    00.00000E+0    00.00000E+0    
-
-+4.000F-       +1.000Be+2     = BeF4-2
-      log_k       +13.44            #69MES/BAE
-      delta_h     -9.456    #kJ/mol 69MES/BAE
-#     Enthalpy of formation: -1733.656 kJ/mol  
-      -analytic 	11.78338E+0    00.00000E+0    49.39213E+1    00.00000E+0    00.00000E+0    
-
-+1.000SO4-2    +1.000Be+2     = BeSO4
-      log_k       +2.03             #62BEL/KOL
-      -analytic 	20.30000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
-
-+1.000H+       +1.000F-       +1.000B(OH)4-  -1.000H2O      = BF(OH)3-
-      log_k       +8.94             #77NOR/JEN
-      delta_h     -39.078   #kJ/mol 77NOR/JEN
-#     Enthalpy of formation: -1433.714 kJ/mol  
-      -analytic 	20.93828E-1    00.00000E+0    20.41186E+2    00.00000E+0    00.00000E+0    
-
-+2.000H+       +2.000F-       +1.000B(OH)4-  -2.000H2O      = BF2(OH)2-
-      log_k       +16.97            #77NOR/JEN
-      delta_h     -38.702   #kJ/mol 77NOR/JEN
-#     Enthalpy of formation: -1482.858 kJ/mol  
-      -analytic 	10.18970E+0    00.00000E+0    20.21546E+2    00.00000E+0    00.00000E+0    
-
-+3.000H+       +3.000F-       +1.000B(OH)4-  -3.000H2O      = BF3(OH)-
-      log_k       +23.01            #77NOR/JEN
-      delta_h     -38.326   #kJ/mol 77NOR/JEN
-#     Enthalpy of formation: -1532.002 kJ/mol  
-      -analytic 	16.29557E+0    00.00000E+0    20.01906E+2    00.00000E+0    00.00000E+0    
-
-+4.000H+       +4.000F-       +1.000B(OH)4-  -4.000H2O      = BF4-
-      log_k       +29.62            #77NOR/JEN
-      delta_h     +73.680   #kJ/mol 77NOR/JEN
-#     Enthalpy of formation: -1469.516 kJ/mol  
-      -analytic 	42.52818E+0    00.00000E+0    -38.48574E+2   00.00000E+0    00.00000E+0    
-
-+1.000Ca+2     +1.000Acetate- = Ca(Acetate)+
-      log_k       +1.12             #95DER/DIG
-      delta_h     +0.143    #kJ/mol 
-#     Enthalpy of formation: -1028.867 kJ/mol  
-      -analytic 	11.45053E-1    00.00000E+0    -74.69410E-1   00.00000E+0    00.00000E+0    
-
-+1.000Ca+2     +1.000Adipate-2 = Ca(Adipate)
-      log_k       +2.19             #04MAR/SMI from 40TOP/DAV
-      -analytic 	21.90000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
-
-+1.000Ca+2     -3.000H+       +1.000Am+3     +3.000H2O      = Ca(Am(OH)3)+2
-      log_k       -26.30            #07RAB/ALT
-      -analytic 	-26.30000E+0   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
-
-+1.000Ca+2     +1.000AsO4-3   = Ca(AsO4)-
-      log_k       +5.77             #10MAR/ACC
-      -analytic 	57.70000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
-
-+1.000Ca+2     +1.000Cit-3    = Ca(Cit)-
-      log_k       +4.80             #05HUM/AND
-      delta_h     +0.000    #kJ/mol 05HUM/AND
-#     Enthalpy of formation: -2062.920 kJ/mol  
-      -analytic 	48.00000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
-
-+1.000Ca+2     -3.000H+       +1.000Cm+3     +3.000H2O      = Ca(Cm(OH)3)+2
-      log_k       -26.30            #07RAB/ALT
-      -analytic 	-26.30000E+0   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
-
-+1.000Ca+2     +1.000Edta-4   = Ca(Edta)-2
-      log_k       +12.69            #05HUM/AND
-      delta_h     -22.200   #kJ/mol 05HUM/AND
-#     Enthalpy of formation: -2270.000 kJ/mol  
-      -analytic 	88.00727E-1    00.00000E+0    11.59587E+2    00.00000E+0    00.00000E+0    
-
-+1.000Ca+2     +1.000Eu+3     -3.000H+       +3.000H2O      = Ca(Eu(OH)3)+2
-      log_k       -26.30            #07RAB/ALT
-      -analytic 	-26.30000E+0   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
-
-+1.000Ca+2     +2.000H+       +1.000AsO4-3   = Ca(H2AsO4)+
-      log_k       +19.87            #10MAR/ACC
-      -analytic 	19.87000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
-
-+1.000Ca+2     +2.000H+       +1.000Cit-3    = Ca(H2Cit)+
-      log_k       +12.67            #05HUM/AND
-      -analytic 	12.67000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
-
-+1.000Ca+2     +1.000H2(PO4)- = Ca(H2PO4)+
-      log_k       +1.41             #68CHU/MAR
-      delta_h     +14.226   #kJ/mol 68CHU/MAR
-#     Enthalpy of formation: -1831.374 kJ/mol  
-      -analytic 	39.02288E-1    00.00000E+0    -74.30757E+1   00.00000E+0    00.00000E+0    
-
-+1.000Ca+2     -1.000H+       +1.000H4(SiO4) = Ca(H3SiO4)+
-      log_k       -8.83             #97SVE/SHO
-      delta_h     +31.633   #kJ/mol 
-#     Enthalpy of formation: -1972.561 kJ/mol  
-      -analytic 	-32.88136E-1   00.00000E+0    -16.52307E+2   00.00000E+0    00.00000E+0    
-
-+1.000Ca+2     +1.000H+       +1.000AsO4-3   = Ca(HAsO4)
-      log_k       +13.90            #10MAR/ACC
-      -analytic 	13.90000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
-
-+1.000Ca+2     +1.000H+       +1.000Cit-3    = Ca(HCit)
-      log_k       +9.28             #05HUM/AND
-      -analytic 	92.80000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
-
-+1.000Ca+2     +1.000H+       +1.000CO3-2    = Ca(HCO3)+
-      log_k       +11.43            #96BOU1
-      delta_h     -23.595   #kJ/mol 
-#     Enthalpy of formation: -1241.826 kJ/mol  
-      -analytic 	72.96333E-1    00.00000E+0    12.32453E+2    00.00000E+0    00.00000E+0    
-
-+1.000Ca+2     +1.000H+       +1.000Edta-4   = Ca(HEdta)-
-      log_k       +16.23            #05HUM/AND
-      -analytic 	16.23000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
-
-+1.000Ca+2     +1.000HGlu-    = Ca(HGlu)+
-      log_k       +1.73             #52SCH/LIN
-      -analytic 	17.30000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
-
-+1.000Ca+2     +1.000HIsa-    = Ca(HIsa)+
-      log_k       +1.70             #05HUM/AND
-      -analytic 	17.00000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
-
-+1.000Ca+2     +1.000H+       +1.000Malonate-2 = Ca(HMalonate)+
-      log_k       +6.64             #13GRI/CAM
-      -analytic 	66.40000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
-
-+1.000Ca+2     +1.000H+       +1.000Nta-3    = Ca(HNta)
-      log_k       +13.40            #95AKR/BOU
-      -analytic 	13.40000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
-
-+1.000Ca+2     +2.000H+       +2.000Nta-3    = Ca(HNta)2-2
-      log_k       +23.63            #95AKR/BOU
-      -analytic 	23.63000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
-
-+1.000Ca+2     -3.000H+       +1.000Ho+3     +3.000H2O      = Ca(Ho(OH)3)+2
-      log_k       -26.30            #07RAB/ALT
-      -analytic 	-26.30000E+0   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
-
-+1.000Ca+2     +1.000H+       +1.000Phthalat-2 = Ca(HPhthalat)+
-      log_k       +6.42             #85DAN/DER
-      -analytic 	64.20000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
-
-+1.000Ca+2     -1.000H+       +1.000H2(PO4)- = Ca(HPO4)
-      log_k       -4.47             #68CHU/MAR
-      delta_h     +17.407   #kJ/mol 68CHU/MAR
-#     Enthalpy of formation: -1828.193 kJ/mol  
-      -analytic 	-14.20425E-1   00.00000E+0    -90.92309E+1   00.00000E+0    00.00000E+0    
-
-+1.000Ca+2     +1.000H+       +1.000Pyrophos-4 = Ca(HPyrophos)-
-      log_k       +13.80            #88CHA/NEW
-      -analytic 	13.80000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
-
-+1.000Ca+2     +1.000H+       +1.000Succinat-2 = Ca(HSuccinat)+
-      log_k       +6.79             #13GRI/CAM
-      -analytic 	67.90000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
-
-+1.000Ca+2     +1.000IO3-     = Ca(IO3)+
-      log_k       +0.40             #estimation NEA87     08/2/95
-      -analytic 	40.00000E-2    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
-
-+1.000Ca+2     -1.000H+       +1.000HIsa-    = Ca(Isa)
-      log_k       -10.40            #05HUM/AND
-      -analytic 	-10.40000E+0   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
-
-+1.000Ca+2     +1.000Malonate-2 = Ca(Malonate)
-      log_k       +2.43             #13GRI/CAM
-      -analytic 	24.30000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
-
-+1.000Ca+2     +1.000NH3      = Ca(NH3)+2
-      log_k       -0.10             #88CHA/NEW
-      -analytic 	-10.00000E-2   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
-
-+1.000Ca+2     +2.000NH3      = Ca(NH3)2+2
-      log_k       -0.70             #88CHA/NEW
-      -analytic 	-70.00000E-2   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
-
-+1.000Ca+2     +3.000NH3      = Ca(NH3)3+2
-      log_k       -1.50             #88CHA/NEW
-      -analytic 	-15.00000E-1   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
-
-+1.000Ca+2     +4.000NH3      = Ca(NH3)4+2
-      log_k       -2.60             #88CHA/NEW
-      -analytic 	-26.00000E-1   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
-
-+1.000Ca+2     +1.000NpO2+    -2.000H+       +2.000H2O      = Ca(NpO2(OH)2)+
-      log_k       -20.60            #20GRE/GAO
-      -analytic 	-20.60000E+0   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
-
-+1.000Ca+2     +1.000Nta-3    = Ca(Nta)-
-      log_k       +7.73             #95AKR/BOU
-      -analytic 	77.30000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
-
-+1.000Ca+2     -1.000H+       +1.000HGlu-    +1.000H2O      = Ca(OH)(HGlu)
-      log_k       -10.40            #02TIT/WIE
-      -analytic 	-10.40000E+0   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
-
-+1.000Ca+2     -1.000H+       +1.000H2O      = Ca(OH)+
-      log_k       -12.78            #87GAR/PAR
-      delta_h     +77.207   #kJ/mol 
-#     Enthalpy of formation: -751.623  kJ/mol  
-      -analytic 	74.60858E-2    00.00000E+0    -40.32802E+2   00.00000E+0    00.00000E+0    
-
-+1.000Ca+2     +1.000Ox-2     = Ca(Ox)
-      log_k       +3.19             #05HUM/AND
-      delta_h     +6.811    #kJ/mol 
-#     Enthalpy of formation: -1366.849 kJ/mol  
-      -analytic 	43.83236E-1    00.00000E+0    -35.57633E+1   00.00000E+0    00.00000E+0    
-
-+1.000Ca+2     +2.000Ox-2     = Ca(Ox)2-2
-      log_k       +4.02             #05HUM/AND
-      -analytic 	40.20000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
-
-+1.000Ca+2     +1.000Phthalat-2 = Ca(Phthalat)
-      log_k       +2.49             #85DAN/DER
-      -analytic 	24.90000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
-
-+1.000Ca+2     -2.000H+       +1.000H2(PO4)- = Ca(PO4)-
-      log_k       -13.10            #68CHU/MAR
-      delta_h     +31.170   #kJ/mol 68CHU/MAR
-#     Enthalpy of formation: -1814.430 kJ/mol  
-      -analytic 	-76.39250E-1   00.00000E+0    -16.28122E+2   00.00000E+0    00.00000E+0    
-
-+1.000Ca+2     +1.000Pyrophos-4 = Ca(Pyrophos)-2
-      log_k       +7.50             #88CHA/NEW
-      -analytic 	75.00000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
-
-+1.000Ca+2     +1.000S2O3-2   = Ca(S2O3)
-      log_k       +1.35             
-      delta_h     +3.786    #kJ/mol 
+      -analytic 15.73439E-1 00E+0 -34.98609E+1 00E+0 00E+0
+
+Ba+2 + UO2+2 + 3 CO3-2 = BaUO2(CO3)3-2
+      log_k 25.6 #20GRE/GAO
+      -analytic 25.6E+0 00E+0 00E+0 00E+0 00E+0
+
+- H+ + CO3-2 + H2O + Be+2 = Be(OH)(CO3)-
+      log_k 1.85 #87BRU/GRE
+      -analytic 18.5E-1 00E+0 00E+0 00E+0 00E+0
+
+- H+ + H2O + Be+2 = Be(OH)+
+      log_k -5.49 #17CAM/COL
+      -analytic -54.9E-1 00E+0 00E+0 00E+0 00E+0
+
+- 2 H+ + 2 H2O + Be+2 = Be(OH)2
+      log_k -13.7 #20ÇEV/GAO
+      -analytic -13.7E+0 00E+0 00E+0 00E+0 00E+0
+
+- 2 H+ + CO3-2 + 2 H2O + Be+2 = Be(OH)2(CO3)-2
+      log_k -6.04 #87BRU/GRE
+      -analytic -60.4E-1 00E+0 00E+0 00E+0 00E+0
+
+- 3 H+ + 3 H2O + Be+2 = Be(OH)3-
+      log_k -24.3 #20ÇEV/GAO
+      -analytic -24.3E+0 00E+0 00E+0 00E+0 00E+0
+
+- 4 H+ + 4 H2O + Be+2 = Be(OH)4-2
+      log_k -37.6 #20ÇEV/GAO
+      -analytic -37.6E+0 00E+0 00E+0 00E+0 00E+0
+
+2 SO4-2 + Be+2 = Be(SO4)2-2
+      log_k 3.35 #67SEI/SAK
+      -analytic 33.5E-1 00E+0 00E+0 00E+0 00E+0
+
+3 SO4-2 + Be+2 = Be(SO4)3-4
+      log_k 4.58 #67SEI/SAK
+      -analytic 45.8E-1 00E+0 00E+0 00E+0 00E+0
+
+- H+ + H2O + 2 Be+2 = Be2(OH)+3
+      log_k -3.47 #87BRU
+      delta_h 20.42 #kJ/mol 67MES/BAE
+#     Enthalpy of formation: -1031.010 kJ/mol
+      -analytic 10.74304E-2 00E+0 -10.66611E+2 00E+0 00E+0
+
+- H+ + CO3-2 + H2O + 3 Be+2 = Be3(OH)(CO3)+3
+      log_k 9.47 #87BRU/GRE
+      -analytic 94.7E-1 00E+0 00E+0 00E+0 00E+0
+
+- 3 H+ + 3 CO3-2 + 3 H2O + 3 Be+2 = Be3(OH)3(CO3)3-3
+      log_k 9.04 #87BRU/GRE
+      -analytic 90.4E-1 00E+0 00E+0 00E+0 00E+0
+
+- 3 H+ + 3 H2O + 3 Be+2 = Be3(OH)3+3
+      log_k -8.86 #87BRU
+      delta_h 66.944 #kJ/mol 67MES/BAE
+#     Enthalpy of formation: -1938.946 kJ/mol
+      -analytic 28.68085E-1 00E+0 -34.96729E+2 00E+0 00E+0
+
+- 4 H+ + 3 CO3-2 + 4 H2O + 3 Be+2 = Be3(OH)4(CO3)3-4
+      log_k 1.06 #87BRU/GRE
+      -analytic 10.6E-1 00E+0 00E+0 00E+0 00E+0
+
+- 4 H+ + CO3-2 + 4 H2O + 5 Be+2 = Be5(OH)4(CO3)+4
+      log_k 1.16 #87BRU/GREa
+      -analytic 11.6E-1 00E+0 00E+0 00E+0 00E+0
+
+- 6 H+ + 6 H2O + 5 Be+2 = Be5(OH)6+4
+      log_k -19.5 #87BRU
+      -analytic -19.5E+0 00E+0 00E+0 00E+0 00E+0
+
+- 5 H+ + 2 CO3-2 + 5 H2O + 6 Be+2 = Be6(OH)5(CO3)2+3
+      log_k 8.91 #87BRU/GREa
+      -analytic 89.1E-1 00E+0 00E+0 00E+0 00E+0
+
+- 8 H+ + 8 H2O + 6 Be+2 = Be6(OH)8+4
+      log_k -26.3 #87BRU
+      -analytic -26.3E+0 00E+0 00E+0 00E+0 00E+0
+
+Cl- + Be+2 = BeCl+
+      log_k 0.19 #65MOR/JON
+      -analytic 19E-2 00E+0 00E+0 00E+0 00E+0
+
+CO3-2 + Be+2 = BeCO3
+      log_k 8.57 #87BRU/GRE
+      -analytic 85.7E-1 00E+0 00E+0 00E+0 00E+0
+
+F- + Be+2 = BeF+
+      log_k 5.52 #69MES/BAE
+      delta_h -1.464 #kJ/mol 69MES/BAE
+#     Enthalpy of formation: -719.614  kJ/mol
+      -analytic 52.63518E-1 00E+0 76.47005E+0 00E+0 00E+0
+
+2 F- + Be+2 = BeF2
+      log_k 9.67 #69MES/BAE
+      delta_h -6.318 #kJ/mol 69MES/BAE
+#     Enthalpy of formation: -1059.818 kJ/mol
+      -analytic 85.63134E-1 00E+0 33.00121E+1 00E+0 00E+0
+
+3 F- + Be+2 = BeF3-
+      log_k 12.44 #69MES/BAE
+      delta_h -7.531 #kJ/mol 69MES/BAE
+#     Enthalpy of formation: -1396.381 kJ/mol
+      -analytic 11.12063E+0 00E+0 39.33715E+1 00E+0 00E+0
+
+4 F- + Be+2 = BeF4-2
+      log_k 13.44 #69MES/BAE
+      delta_h -9.456 #kJ/mol 69MES/BAE
+#     Enthalpy of formation: -1733.656 kJ/mol
+      -analytic 11.78338E+0 00E+0 49.39213E+1 00E+0 00E+0
+
+SO4-2 + Be+2 = BeSO4
+      log_k 2.03 #62BEL/KOL
+      -analytic 20.3E-1 00E+0 00E+0 00E+0 00E+0
+
+H+ + F- + B(OH)4- - H2O = BF(OH)3-
+      log_k 8.94 #77NOR/JEN
+      delta_h -39.078 #kJ/mol 77NOR/JEN
+#     Enthalpy of formation: -1433.714 kJ/mol
+      -analytic 20.93828E-1 00E+0 20.41186E+2 00E+0 00E+0
+
+2 H+ + 2 F- + B(OH)4- - 2 H2O = BF2(OH)2-
+      log_k 16.97 #77NOR/JEN
+      delta_h -38.702 #kJ/mol 77NOR/JEN
+#     Enthalpy of formation: -1482.858 kJ/mol
+      -analytic 10.1897E+0 00E+0 20.21546E+2 00E+0 00E+0
+
+3 H+ + 3 F- + B(OH)4- - 3 H2O = BF3(OH)-
+      log_k 23.01 #77NOR/JEN
+      delta_h -38.326 #kJ/mol 77NOR/JEN
+#     Enthalpy of formation: -1532.002 kJ/mol
+      -analytic 16.29557E+0 00E+0 20.01906E+2 00E+0 00E+0
+
+4 H+ + 4 F- + B(OH)4- - 4 H2O = BF4-
+      log_k 29.62 #77NOR/JEN
+      delta_h 73.68 #kJ/mol 77NOR/JEN
+#     Enthalpy of formation: -1469.516 kJ/mol
+      -analytic 42.52818E+0 00E+0 -38.48574E+2 00E+0 00E+0
+
+Ca+2 + Acetate- = Ca(Acetate)+
+      log_k 1.12 #95DER/DIG
+      delta_h 0.143 #kJ/mol
+#     Enthalpy of formation: -1028.867 kJ/mol
+      -analytic 11.45053E-1 00E+0 -74.6941E-1 00E+0 00E+0
+
+Ca+2 + Adipate-2 = Ca(Adipate)
+      log_k 2.19 #04MAR/SMI from 40TOP/DAV
+      -analytic 21.9E-1 00E+0 00E+0 00E+0 00E+0
+
+Ca+2 - 3 H+ + Am+3 + 3 H2O = Ca(Am(OH)3)+2
+      log_k -26.3 #07RAB/ALT
+      -analytic -26.3E+0 00E+0 00E+0 00E+0 00E+0
+
+Ca+2 + AsO4-3 = Ca(AsO4)-
+      log_k 5.77 #10MAR/ACC
+      -analytic 57.7E-1 00E+0 00E+0 00E+0 00E+0
+
+Ca+2 + Cit-3 = Ca(Cit)-
+      log_k 4.8 #05HUM/AND
+      delta_h 0 #kJ/mol 05HUM/AND
+#     Enthalpy of formation: -2062.920 kJ/mol
+      -analytic 48E-1 00E+0 00E+0 00E+0 00E+0
+
+Ca+2 - 3 H+ + Cm+3 + 3 H2O = Ca(Cm(OH)3)+2
+      log_k -26.3 #07RAB/ALT
+      -analytic -26.3E+0 00E+0 00E+0 00E+0 00E+0
+
+Ca+2 + Edta-4 = Ca(Edta)-2
+      log_k 12.69 #05HUM/AND
+      delta_h -22.2 #kJ/mol 05HUM/AND
+#     Enthalpy of formation: -2270.000 kJ/mol
+      -analytic 88.00727E-1 00E+0 11.59587E+2 00E+0 00E+0
+
+Ca+2 + Eu+3 - 3 H+ + 3 H2O = Ca(Eu(OH)3)+2
+      log_k -26.3 #07RAB/ALT
+      -analytic -26.3E+0 00E+0 00E+0 00E+0 00E+0
+
+Ca+2 + 2 H+ + AsO4-3 = Ca(H2AsO4)+
+      log_k 19.87 #10MAR/ACC
+      -analytic 19.87E+0 00E+0 00E+0 00E+0 00E+0
+
+Ca+2 + 2 H+ + Cit-3 = Ca(H2Cit)+
+      log_k 12.67 #05HUM/AND
+      -analytic 12.67E+0 00E+0 00E+0 00E+0 00E+0
+
+Ca+2 + H2(PO4)- = Ca(H2PO4)+
+      log_k 1.41 #68CHU/MAR
+      delta_h 14.226 #kJ/mol 68CHU/MAR
+#     Enthalpy of formation: -1831.374 kJ/mol
+      -analytic 39.02288E-1 00E+0 -74.30757E+1 00E+0 00E+0
+
+Ca+2 - H+ + H4(SiO4) = Ca(H3SiO4)+
+      log_k -8.83 #97SVE/SHO
+      delta_h 31.633 #kJ/mol
+#     Enthalpy of formation: -1972.561 kJ/mol
+      -analytic -32.88136E-1 00E+0 -16.52307E+2 00E+0 00E+0
+
+Ca+2 + H+ + AsO4-3 = Ca(HAsO4)
+      log_k 13.9 #10MAR/ACC
+      -analytic 13.9E+0 00E+0 00E+0 00E+0 00E+0
+
+Ca+2 + H+ + Cit-3 = Ca(HCit)
+      log_k 9.28 #05HUM/AND
+      -analytic 92.8E-1 00E+0 00E+0 00E+0 00E+0
+
+Ca+2 + H+ + CO3-2 = Ca(HCO3)+
+      log_k 11.43 #96BOU1
+      delta_h -23.595 #kJ/mol
+#     Enthalpy of formation: -1241.826 kJ/mol
+      -analytic 72.96333E-1 00E+0 12.32453E+2 00E+0 00E+0
+
+Ca+2 + H+ + Edta-4 = Ca(HEdta)-
+      log_k 16.23 #05HUM/AND
+      -analytic 16.23E+0 00E+0 00E+0 00E+0 00E+0
+
+Ca+2 + HGlu- = Ca(HGlu)+
+      log_k 1.73 #52SCH/LIN
+      -analytic 17.3E-1 00E+0 00E+0 00E+0 00E+0
+
+Ca+2 + HIsa- = Ca(HIsa)+
+      log_k 1.7 #05HUM/AND
+      -analytic 17E-1 00E+0 00E+0 00E+0 00E+0
+
+Ca+2 + H+ + Malonate-2 = Ca(HMalonate)+
+      log_k 6.64 #13GRI/CAM
+      -analytic 66.4E-1 00E+0 00E+0 00E+0 00E+0
+
+Ca+2 + H+ + Nta-3 = Ca(HNta)
+      log_k 13.4 #95AKR/BOU
+      -analytic 13.4E+0 00E+0 00E+0 00E+0 00E+0
+
+Ca+2 + 2 H+ + 2 Nta-3 = Ca(HNta)2-2
+      log_k 23.63 #95AKR/BOU
+      -analytic 23.63E+0 00E+0 00E+0 00E+0 00E+0
+
+Ca+2 - 3 H+ + Ho+3 + 3 H2O = Ca(Ho(OH)3)+2
+      log_k -26.3 #07RAB/ALT
+      -analytic -26.3E+0 00E+0 00E+0 00E+0 00E+0
+
+Ca+2 + H+ + Phthalat-2 = Ca(HPhthalat)+
+      log_k 6.42 #85DAN/DER
+      -analytic 64.2E-1 00E+0 00E+0 00E+0 00E+0
+
+Ca+2 - H+ + H2(PO4)- = Ca(HPO4)
+      log_k -4.47 #68CHU/MAR
+      delta_h 17.407 #kJ/mol 68CHU/MAR
+#     Enthalpy of formation: -1828.193 kJ/mol
+      -analytic -14.20425E-1 00E+0 -90.92309E+1 00E+0 00E+0
+
+Ca+2 + H+ + Pyrophos-4 = Ca(HPyrophos)-
+      log_k 13.8 #88CHA/NEW
+      -analytic 13.8E+0 00E+0 00E+0 00E+0 00E+0
+
+Ca+2 + H+ + Succinat-2 = Ca(HSuccinat)+
+      log_k 6.79 #13GRI/CAM
+      -analytic 67.9E-1 00E+0 00E+0 00E+0 00E+0
+
+Ca+2 + IO3- = Ca(IO3)+
+      log_k 0.4 #estimation NEA87 08/2/95
+      -analytic 40E-2 00E+0 00E+0 00E+0 00E+0
+
+Ca+2 - H+ + HIsa- = Ca(Isa)
+      log_k -10.4 #05HUM/AND
+      -analytic -10.4E+0 00E+0 00E+0 00E+0 00E+0
+
+Ca+2 + Malonate-2 = Ca(Malonate)
+      log_k 2.43 #13GRI/CAM
+      -analytic 24.3E-1 00E+0 00E+0 00E+0 00E+0
+
+Ca+2 + NH3 = Ca(NH3)+2
+      log_k -0.1 #88CHA/NEW
+      -analytic -10E-2 00E+0 00E+0 00E+0 00E+0
+
+Ca+2 + 2 NH3 = Ca(NH3)2+2
+      log_k -0.7 #88CHA/NEW
+      -analytic -70E-2 00E+0 00E+0 00E+0 00E+0
+
+Ca+2 + 3 NH3 = Ca(NH3)3+2
+      log_k -1.5 #88CHA/NEW
+      -analytic -15E-1 00E+0 00E+0 00E+0 00E+0
+
+Ca+2 + 4 NH3 = Ca(NH3)4+2
+      log_k -2.6 #88CHA/NEW
+      -analytic -26E-1 00E+0 00E+0 00E+0 00E+0
+
+Ca+2 + NpO2+ - 2 H+ + 2 H2O = Ca(NpO2(OH)2)+
+      log_k -20.6 #20GRE/GAO
+      -analytic -20.6E+0 00E+0 00E+0 00E+0 00E+0
+
+Ca+2 + Nta-3 = Ca(Nta)-
+      log_k 7.73 #95AKR/BOU
+      -analytic 77.3E-1 00E+0 00E+0 00E+0 00E+0
+
+Ca+2 - H+ + HGlu- + H2O = Ca(OH)(HGlu)
+      log_k -10.4 #02TIT/WIE
+      -analytic -10.4E+0 00E+0 00E+0 00E+0 00E+0
+
+Ca+2 - H+ + H2O = Ca(OH)+
+      log_k -12.78 #87GAR/PAR
+      delta_h 77.207 #kJ/mol
+#     Enthalpy of formation: -751.623  kJ/mol
+      -analytic 74.60858E-2 00E+0 -40.32802E+2 00E+0 00E+0
+
+Ca+2 + Ox-2 = Ca(Ox)
+      log_k 3.19 #05HUM/AND
+      delta_h 6.811 #kJ/mol
+#     Enthalpy of formation: -1366.849 kJ/mol
+      -analytic 43.83236E-1 00E+0 -35.57633E+1 00E+0 00E+0
+
+Ca+2 + 2 Ox-2 = Ca(Ox)2-2
+      log_k 4.02 #05HUM/AND
+      -analytic 40.2E-1 00E+0 00E+0 00E+0 00E+0
+
+Ca+2 + Phthalat-2 = Ca(Phthalat)
+      log_k 2.49 #85DAN/DER
+      -analytic 24.9E-1 00E+0 00E+0 00E+0 00E+0
+
+Ca+2 - 2 H+ + H2(PO4)- = Ca(PO4)-
+      log_k -13.1 #68CHU/MAR
+      delta_h 31.17 #kJ/mol 68CHU/MAR
+#     Enthalpy of formation: -1814.430 kJ/mol
+      -analytic -76.3925E-1 00E+0 -16.28122E+2 00E+0 00E+0
+
+Ca+2 + Pyrophos-4 = Ca(Pyrophos)-2
+      log_k 7.5 #88CHA/NEW
+      -analytic 75E-1 00E+0 00E+0 00E+0 00E+0
+
+Ca+2 + S2O3-2 = Ca(S2O3)
+      log_k 1.35
+      delta_h 3.786 #kJ/mol
 #     Enthalpy of formation: -1191.500 kJ/mol  03-91 MINTEQL-PSI
-      -analytic 	20.13279E-1    00.00000E+0    -19.77566E+1   00.00000E+0    00.00000E+0    
+      -analytic 20.13279E-1 00E+0 -19.77566E+1 00E+0 00E+0
 
-+1.000Ca+2     +1.000SeO4-2   = Ca(SeO4)
-      log_k       +2.00             #05OLI/NOL
-      delta_h     +1.475    #kJ/mol 
-#     Enthalpy of formation: -1145.025 kJ/mol  
-      -analytic 	22.58409E-1    00.00000E+0    -77.04462E+0   00.00000E+0    00.00000E+0    
+Ca+2 + SeO4-2 = Ca(SeO4)
+      log_k 2 #05OLI/NOL
+      delta_h 1.475 #kJ/mol
+#     Enthalpy of formation: -1145.025 kJ/mol
+      -analytic 22.58409E-1 00E+0 -77.04462E+0 00E+0 00E+0
 
-+1.000Ca+2     +1.000Sm+3     -3.000H+       +3.000H2O      = Ca(Sm(OH)3)+2
-      log_k       -26.30            #07RAB/ALT
-      -analytic 	-26.30000E+0   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+Ca+2 + Sm+3 - 3 H+ + 3 H2O = Ca(Sm(OH)3)+2
+      log_k -26.3 #07RAB/ALT
+      -analytic -26.3E+0 00E+0 00E+0 00E+0 00E+0
 
-+1.000Ca+2     +1.000SO4-2    = Ca(SO4)
-      log_k       +2.31             #53BEL/GEO
-      delta_h     +4.292    #kJ/mol 
-#     Enthalpy of formation: -1448.047 kJ/mol  
-      -analytic 	30.61926E-1    00.00000E+0    -22.41868E+1   00.00000E+0    00.00000E+0    
+Ca+2 + SO4-2 = Ca(SO4)
+      log_k 2.31 #53BEL/GEO
+      delta_h 4.292 #kJ/mol
+#     Enthalpy of formation: -1448.047 kJ/mol
+      -analytic 30.61926E-1 00E+0 -22.41868E+1 00E+0 00E+0
 
-+1.000Ca+2     +1.000Succinat-2 = Ca(Succinat)
-      log_k       +2.34             #13GRI/CAM
-      -analytic 	23.40000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+Ca+2 + Succinat-2 = Ca(Succinat)
+      log_k 2.34 #13GRI/CAM
+      -analytic 23.4E-1 00E+0 00E+0 00E+0 00E+0
 
-+2.000Ca+2     -4.000H+       +1.000Am+3     +4.000H2O      = Ca2(Am(OH)4)+3
-      log_k       -37.20            #07RAB/ALT
-      -analytic 	-37.20000E+0   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+2 Ca+2 - 4 H+ + Am+3 + 4 H2O = Ca2(Am(OH)4)+3
+      log_k -37.2 #07RAB/ALT
+      -analytic -37.2E+0 00E+0 00E+0 00E+0 00E+0
 
-+2.000Ca+2     -4.000H+       +1.000Cm+3     +4.000H2O      = Ca2(Cm(OH)4)+3
-      log_k       -37.20            #07RAB/ALT
-      -analytic 	-37.20000E+0   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+2 Ca+2 - 4 H+ + Cm+3 + 4 H2O = Ca2(Cm(OH)4)+3
+      log_k -37.2 #07RAB/ALT
+      -analytic -37.2E+0 00E+0 00E+0 00E+0 00E+0
 
-+2.000Ca+2     +1.000Eu+3     -4.000H+       +4.000H2O      = Ca2(Eu(OH)4)+3
-      log_k       -37.20            #07RAB/ALT
-      -analytic 	-37.20000E+0   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+2 Ca+2 + Eu+3 - 4 H+ + 4 H2O = Ca2(Eu(OH)4)+3
+      log_k -37.2 #07RAB/ALT
+      -analytic -37.2E+0 00E+0 00E+0 00E+0 00E+0
 
-+2.000Ca+2     -4.000H+       +1.000Ho+3     +4.000H2O      = Ca2(Ho(OH)4)+3
-      log_k       -37.20            #07RAB/ALT
-      -analytic 	-37.20000E+0   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+2 Ca+2 - 4 H+ + Ho+3 + 4 H2O = Ca2(Ho(OH)4)+3
+      log_k -37.2 #07RAB/ALT
+      -analytic -37.2E+0 00E+0 00E+0 00E+0 00E+0
 
-+2.000Ca+2     +1.000Sm+3     -4.000H+       +4.000H2O      = Ca2(Sm(OH)4)+3
-      log_k       -37.20            #07RAB/ALT
-      -analytic 	-37.20000E+0   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+2 Ca+2 + Sm+3 - 4 H+ + 4 H2O = Ca2(Sm(OH)4)+3
+      log_k -37.2 #07RAB/ALT
+      -analytic -37.2E+0 00E+0 00E+0 00E+0 00E+0
 
-+2.000Ca+2     +1.000UO2+2    +3.000CO3-2    = Ca2UO2(CO3)3
-      log_k       +30.80            #20GRE/GAO
-      delta_h     -47.000   #kJ/mol 20GRE/GAO
-#     Enthalpy of formation: -4177.690 kJ/mol  
-      -analytic 	22.56595E+0    00.00000E+0    24.54981E+2    00.00000E+0    00.00000E+0    
+2 Ca+2 + UO2+2 + 3 CO3-2 = Ca2UO2(CO3)3
+      log_k 30.8 #20GRE/GAO
+      delta_h -47 #kJ/mol 20GRE/GAO
+#     Enthalpy of formation: -4177.690 kJ/mol
+      -analytic 22.56595E+0 00E+0 24.54981E+2 00E+0 00E+0
 
-+3.000Ca+2     -6.000H+       +1.000Am+3     +6.000H2O      = Ca3(Am(OH)6)+3
-      log_k       -60.70            #07RAB/ALT
-      -analytic 	-60.70000E+0   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+3 Ca+2 - 6 H+ + Am+3 + 6 H2O = Ca3(Am(OH)6)+3
+      log_k -60.7 #07RAB/ALT
+      -analytic -60.7E+0 00E+0 00E+0 00E+0 00E+0
 
-+3.000Ca+2     -6.000H+       +1.000Cm+3     +6.000H2O      = Ca3(Cm(OH)6)+3
-      log_k       -60.70            #07RAB/ALT
-      -analytic 	-60.70000E+0   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+3 Ca+2 - 6 H+ + Cm+3 + 6 H2O = Ca3(Cm(OH)6)+3
+      log_k -60.7 #07RAB/ALT
+      -analytic -60.7E+0 00E+0 00E+0 00E+0 00E+0
 
-+3.000Ca+2     +1.000Eu+3     -6.000H+       +6.000H2O      = Ca3(Eu(OH)6)+3
-      log_k       -60.70            #07RAB/ALT
-      -analytic 	-60.70000E+0   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+3 Ca+2 + Eu+3 - 6 H+ + 6 H2O = Ca3(Eu(OH)6)+3
+      log_k -60.7 #07RAB/ALT
+      -analytic -60.7E+0 00E+0 00E+0 00E+0 00E+0
 
-+3.000Ca+2     -6.000H+       +1.000Ho+3     +6.000H2O      = Ca3(Ho(OH)6)+3
-      log_k       -60.70            #07RAB/ALT
-      -analytic 	-60.70000E+0   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+3 Ca+2 - 6 H+ + Ho+3 + 6 H2O = Ca3(Ho(OH)6)+3
+      log_k -60.7 #07RAB/ALT
+      -analytic -60.7E+0 00E+0 00E+0 00E+0 00E+0
 
-+3.000Ca+2     +1.000NpO2+    -5.000H+       +5.000H2O      = Ca3(NpO2(OH)5)+2
-      log_k       -54.80            #20GRE/GAO
-      -analytic 	-54.80000E+0   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+3 Ca+2 + NpO2+ - 5 H+ + 5 H2O = Ca3(NpO2(OH)5)+2
+      log_k -54.8 #20GRE/GAO
+      -analytic -54.8E+0 00E+0 00E+0 00E+0 00E+0
 
-+3.000Ca+2     +1.000Sm+3     -6.000H+       +6.000H2O      = Ca3(Sm(OH)6)+3
-      log_k       -60.70            #07RAB/ALT
-      -analytic 	-60.70000E+0   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+3 Ca+2 + Sm+3 - 6 H+ + 6 H2O = Ca3(Sm(OH)6)+3
+      log_k -60.7 #07RAB/ALT
+      -analytic -60.7E+0 00E+0 00E+0 00E+0 00E+0
 
-+4.000Ca+2     +1.000Pu+4     -8.000H+       +8.000H2O      = Ca4Pu(OH)8+4
-      log_k       -56.97            #20GRE/GAO
-      -analytic 	-56.97000E+0   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+4 Ca+2 + Pu+4 - 8 H+ + 8 H2O = Ca4Pu(OH)8+4
+      log_k -56.97 #20GRE/GAO
+      -analytic -56.97E+0 00E+0 00E+0 00E+0 00E+0
 
-+4.000Ca+2     +1.000Th+4     -8.000H+       +8.000H2O      = Ca4Th(OH)8+4
-      log_k       -63.10            #08ALT/NEC
-      -analytic 	-63.10000E+0   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+4 Ca+2 + Th+4 - 8 H+ + 8 H2O = Ca4Th(OH)8+4
+      log_k -63.1 #08ALT/NEC
+      -analytic -63.1E+0 00E+0 00E+0 00E+0 00E+0
 
-+1.000Ca+2     +1.000B(OH)4-  = CaB(OH)4+
-      log_k       +1.80             #97CRO
-      -analytic 	18.00000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+Ca+2 + B(OH)4- = CaB(OH)4+
+      log_k 1.8 #97CRO
+      -analytic 18E-1 00E+0 00E+0 00E+0 00E+0
 
-+1.000Ca+2     +1.000CO3-2    = CaCO3
-      log_k       +3.22             #96BOU1
-      delta_h     +14.830   #kJ/mol 
+Ca+2 + CO3-2 = CaCO3
+      log_k 3.22 #96BOU1
+      delta_h 14.83 #kJ/mol
 #     Enthalpy of formation: -1203.400 kJ/mol  96BOU1
-      -analytic 	58.18104E-1    00.00000E+0    -77.46248E+1   00.00000E+0    00.00000E+0    
+      -analytic 58.18104E-1 00E+0 -77.46248E+1 00E+0 00E+0
 
-+1.000Ca+2     +1.000CrO4-2   = CaCrO4
-      log_k       +2.77             #00PER/PAL
-      -analytic 	27.70000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+Ca+2 + CrO4-2 = CaCrO4
+      log_k 2.77 #00PER/PAL
+      -analytic 27.7E-1 00E+0 00E+0 00E+0 00E+0
 
-+1.000Ca+2     +1.000F-       = CaF+
-      log_k       +0.94             #96BOU
-      delta_h     +17.238   #kJ/mol 96BOU
-#     Enthalpy of formation: -861.112  kJ/mol  
-      -analytic 	39.59968E-1    00.00000E+0    -90.04034E+1   00.00000E+0    00.00000E+0    
+Ca+2 + F- = CaF+
+      log_k 0.94 #96BOU
+      delta_h 17.238 #kJ/mol 96BOU
+#     Enthalpy of formation: -861.112  kJ/mol
+      -analytic 39.59968E-1 00E+0 -90.04034E+1 00E+0 00E+0
 
-+1.000Ca+2     +1.000I-       = CaI+
-      log_k       +0.14             #92JOH/OEL
-      -analytic 	14.00000E-2    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+Ca+2 + I- = CaI+
+      log_k 0.14 #92JOH/OEL
+      -analytic 14E-2 00E+0 00E+0 00E+0 00E+0
 
-+1.000Ca+2     +2.000I-       = CaI2
-      log_k       -0.02             #92JOH/OEL
-      -analytic 	-20.00000E-3   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+Ca+2 + 2 I- = CaI2
+      log_k -0.02 #92JOH/OEL
+      -analytic -20E-3 00E+0 00E+0 00E+0 00E+0
 
-+1.000Ca+2     +1.000Pu+4     -4.000H+       +1.000HIsa-    +4.000H2O      = CaPu(OH)4(HIsa)+
-      log_k       -1.66             #18TAS/GAO1
-      -analytic 	-16.60000E-1   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+Ca+2 + Pu+4 - 4 H+ + HIsa- + 4 H2O = CaPu(OH)4(HIsa)+
+      log_k -1.66 #18TAS/GAO1
+      -analytic -16.6E-1 00E+0 00E+0 00E+0 00E+0
 
-+1.000Ca+2     +1.000Pu+4     -5.000H+       +1.000HIsa-    +5.000H2O      = CaPu(OH)5(HIsa)
-      log_k       -12.70            #18TAS/GAO1
-      -analytic 	-12.70000E+0   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+Ca+2 + Pu+4 - 5 H+ + HIsa- + 5 H2O = CaPu(OH)5(HIsa)
+      log_k -12.7 #18TAS/GAO1
+      -analytic -12.7E+0 00E+0 00E+0 00E+0 00E+0
 
-+1.000Ca+2     +1.000UO2+2    +3.000CO3-2    = CaUO2(CO3)3-2
-      log_k       +27.00            #20GRE/GAO
-      delta_h     -47.000   #kJ/mol 20GRE/GAO
-#     Enthalpy of formation: -3634.690 kJ/mol  
-      -analytic 	18.76595E+0    00.00000E+0    24.54981E+2    00.00000E+0    00.00000E+0    
+Ca+2 + UO2+2 + 3 CO3-2 = CaUO2(CO3)3-2
+      log_k 27 #20GRE/GAO
+      delta_h -47 #kJ/mol 20GRE/GAO
+#     Enthalpy of formation: -3634.690 kJ/mol
+      -analytic 18.76595E+0 00E+0 24.54981E+2 00E+0 00E+0
 
-+1.000Cd+2     +1.000CO3-2    = Cd(CO3)
-      log_k       +4.70             #91RAI/FEL1
-      delta_h     +4.299    #kJ/mol 
-#     Enthalpy of formation: -746.851  kJ/mol  
-      -analytic 	54.53152E-1    00.00000E+0    -22.45524E+1   00.00000E+0    00.00000E+0    
+Cd+2 + CO3-2 = Cd(CO3)
+      log_k 4.7 #91RAI/FEL1
+      delta_h 4.299 #kJ/mol
+#     Enthalpy of formation: -746.851  kJ/mol
+      -analytic 54.53152E-1 00E+0 -22.45524E+1 00E+0 00E+0
 
-+1.000Cd+2     +2.000CO3-2    = Cd(CO3)2-2
-      log_k       +6.50             #91RAI/FEL1
-      -analytic 	65.00000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+Cd+2 + 2 CO3-2 = Cd(CO3)2-2
+      log_k 6.5 #91RAI/FEL1
+      -analytic 65E-1 00E+0 00E+0 00E+0 00E+0
 
-+1.000Cd+2     +1.000H2(PO4)- = Cd(H2PO4)+
-      log_k       +1.80             #01AYA/MAD
-      -analytic 	18.00000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+Cd+2 + H2(PO4)- = Cd(H2PO4)+
+      log_k 1.8 #01AYA/MAD
+      -analytic 18E-1 00E+0 00E+0 00E+0 00E+0
 
-+1.000Cd+2     +1.000H+       +1.000CO3-2    = Cd(HCO3)+
-      log_k       +11.83            #93STI/PAR
-      -analytic 	11.83000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+Cd+2 + H+ + CO3-2 = Cd(HCO3)+
+      log_k 11.83 #93STI/PAR
+      -analytic 11.83E+0 00E+0 00E+0 00E+0 00E+0
 
-+1.000Cd+2     +2.000HS-      = Cd(HS)2
-      log_k       +14.43            #99WAN/TES
-      -analytic 	14.43000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+Cd+2 + 2 HS- = Cd(HS)2
+      log_k 14.43 #99WAN/TES
+      -analytic 14.43E+0 00E+0 00E+0 00E+0 00E+0
 
-+1.000Cd+2     +1.000NH3      = Cd(NH3)+2
-      log_k       +2.52             
-      -analytic 	25.20000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+Cd+2 + NH3 = Cd(NH3)+2
+      log_k 2.52
+      -analytic 25.2E-1 00E+0 00E+0 00E+0 00E+0
 
-+1.000Cd+2     +2.000NH3      = Cd(NH3)2+2
-      log_k       +4.87             
-      delta_h     -27.965   #kJ/mol 
-#     Enthalpy of formation: -266.225  kJ/mol  
-      -analytic 	-29.25770E-3   00.00000E+0    14.60714E+2    00.00000E+0    00.00000E+0    
+Cd+2 + 2 NH3 = Cd(NH3)2+2
+      log_k 4.87
+      delta_h -27.965 #kJ/mol
+#     Enthalpy of formation: -266.225  kJ/mol
+      -analytic -29.2577E-3 00E+0 14.60714E+2 00E+0 00E+0
 
-+1.000Cd+2     +3.000NH3      = Cd(NH3)3+2
-      log_k       +5.93             #ANDRA report (C RP 0ENQ 02-001, Interpolated
-      -analytic 	59.30000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+Cd+2 + 3 NH3 = Cd(NH3)3+2
+      log_k 5.93 #ANDRA report (C RP 0ENQ 02-001, Interpolated
+      -analytic 59.3E-1 00E+0 00E+0 00E+0 00E+0
 
-+1.000Cd+2     +4.000NH3      = Cd(NH3)4+2
-      log_k       +7.30             
-      delta_h     -49.714   #kJ/mol 
-#     Enthalpy of formation: -450.314  kJ/mol  
-      -analytic 	-14.09519E-1   00.00000E+0    25.96743E+2    00.00000E+0    00.00000E+0    
+Cd+2 + 4 NH3 = Cd(NH3)4+2
+      log_k 7.3
+      delta_h -49.714 #kJ/mol
+#     Enthalpy of formation: -450.314  kJ/mol
+      -analytic -14.09519E-1 00E+0 25.96743E+2 00E+0 00E+0
 
-+1.000Cd+2     +1.000NO3-     = Cd(NO3)+
-      log_k       +0.46             #74FED/ROB in 82HÖG
-      delta_h     -21.757   #kJ/mol 74NAU/RYZ in 91BAL/NOR
-#     Enthalpy of formation: -304.527  kJ/mol  
-      -analytic 	-33.51663E-1   00.00000E+0    11.36447E+2    00.00000E+0    00.00000E+0    
+Cd+2 + NO3- = Cd(NO3)+
+      log_k 0.46 #74FED/ROB in 82HÖG
+      delta_h -21.757 #kJ/mol 74NAU/RYZ in 91BAL/NOR
+#     Enthalpy of formation: -304.527  kJ/mol
+      -analytic -33.51663E-1 00E+0 11.36447E+2 00E+0 00E+0
 
-+1.000Cd+2     +2.000NO3-     = Cd(NO3)2
-      log_k       +0.17             #97CRO
-      -analytic 	17.00000E-2    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+Cd+2 + 2 NO3- = Cd(NO3)2
+      log_k 0.17 #97CRO
+      -analytic 17E-2 00E+0 00E+0 00E+0 00E+0
 
-+1.000Cd+2     -1.000H+       +1.000H2O      = Cd(OH)+
-      log_k       -10.08            #81BAE/MES
-      delta_h     +54.810   #kJ/mol 81BAE/MES
-#     Enthalpy of formation: -306.940  kJ/mol  
-      -analytic 	-47.77002E-2   00.00000E+0    -28.62926E+2   00.00000E+0    00.00000E+0    
+Cd+2 - H+ + H2O = Cd(OH)+
+      log_k -10.08 #81BAE/MES
+      delta_h 54.81 #kJ/mol 81BAE/MES
+#     Enthalpy of formation: -306.940  kJ/mol
+      -analytic -47.77002E-2 00E+0 -28.62926E+2 00E+0 00E+0
 
-+1.000Cd+2     -2.000H+       +2.000H2O      = Cd(OH)2
-      log_k       -20.90            #91RAI/FEL1
-      delta_h     +114.900  #kJ/mol 
-#     Enthalpy of formation: -532.680  kJ/mol  
-      -analytic 	-77.03841E-2   00.00000E+0    -60.01645E+2   00.00000E+0    00.00000E+0    
+Cd+2 - 2 H+ + 2 H2O = Cd(OH)2
+      log_k -20.9 #91RAI/FEL1
+      delta_h 114.9 #kJ/mol
+#     Enthalpy of formation: -532.680  kJ/mol
+      -analytic -77.03841E-2 00E+0 -60.01645E+2 00E+0 00E+0
 
-+1.000Cd+2     -3.000H+       +3.000H2O      = Cd(OH)3-
-      log_k       -33.30            #81BAE/MES
-      delta_h     +156.416  #kJ/mol 
-#     Enthalpy of formation: -776.994  kJ/mol  
-      -analytic 	-58.97093E-1   00.00000E+0    -81.70177E+2   00.00000E+0    00.00000E+0    
+Cd+2 - 3 H+ + 3 H2O = Cd(OH)3-
+      log_k -33.3 #81BAE/MES
+      delta_h 156.416 #kJ/mol
+#     Enthalpy of formation: -776.994  kJ/mol
+      -analytic -58.97093E-1 00E+0 -81.70177E+2 00E+0 00E+0
 
-+1.000Cd+2     -4.000H+       +4.000H2O      = Cd(OH)4-2
-      log_k       -47.48            #91RAI/FEL1
-      delta_h     +229.570  #kJ/mol 
-#     Enthalpy of formation: -989.669  kJ/mol  
-      -analytic 	-72.61062E-1   00.00000E+0    -11.99128E+3   00.00000E+0    00.00000E+0    
+Cd+2 - 4 H+ + 4 H2O = Cd(OH)4-2
+      log_k -47.48 #91RAI/FEL1
+      delta_h 229.57 #kJ/mol
+#     Enthalpy of formation: -989.669  kJ/mol
+      -analytic -72.61062E-1 00E+0 -11.99128E+3 00E+0 00E+0
 
-+1.000Cd+2     +1.000Pyrophos-4 = Cd(Pyrophos)-2
-      log_k       +8.70             #92CLE/DER
-      -analytic 	87.00000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+Cd+2 + Pyrophos-4 = Cd(Pyrophos)-2
+      log_k 8.7 #92CLE/DER
+      -analytic 87E-1 00E+0 00E+0 00E+0 00E+0
 
-+1.000Cd+2     +1.000S2O3-2   = Cd(S2O3)
-      log_k       +2.46             
-      delta_h     +5.405    #kJ/mol 
+Cd+2 + S2O3-2 = Cd(S2O3)
+      log_k 2.46
+      delta_h 5.405 #kJ/mol
 #     Enthalpy of formation: -722.801  kJ/mol  74NAU/RYZ
-      -analytic 	34.06915E-1    00.00000E+0    -28.23228E+1   00.00000E+0    00.00000E+0    
+      -analytic 34.06915E-1 00E+0 -28.23228E+1 00E+0 00E+0
 
-+1.000Cd+2     +1.000SeO4-2   = Cd(SeO4)
-      log_k       +2.27             #05OLI/NOL
-      delta_h     +8.300    #kJ/mol 05OLI/NOL
-#     Enthalpy of formation: -671.120  kJ/mol  
-      -analytic 	37.24098E-1    00.00000E+0    -43.35392E+1   00.00000E+0    00.00000E+0    
+Cd+2 + SeO4-2 = Cd(SeO4)
+      log_k 2.27 #05OLI/NOL
+      delta_h 8.3 #kJ/mol 05OLI/NOL
+#     Enthalpy of formation: -671.120  kJ/mol
+      -analytic 37.24098E-1 00E+0 -43.35392E+1 00E+0 00E+0
 
-+1.000Cd+2     +1.000SO4-2    = Cd(SO4)
-      log_k       +2.37             #97MAR/SMI
-      delta_h     +8.700    #kJ/mol 97MAR/SMI
-#     Enthalpy of formation: -976.560  kJ/mol  
-      -analytic 	38.94175E-1    00.00000E+0    -45.44326E+1   00.00000E+0    00.00000E+0    
+Cd+2 + SO4-2 = Cd(SO4)
+      log_k 2.37 #97MAR/SMI
+      delta_h 8.7 #kJ/mol 97MAR/SMI
+#     Enthalpy of formation: -976.560  kJ/mol
+      -analytic 38.94175E-1 00E+0 -45.44326E+1 00E+0 00E+0
 
-+1.000Cd+2     +2.000SO4-2    = Cd(SO4)2-2
-      log_k       +3.44             #76SMI/MAR
-      -analytic 	34.40000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+Cd+2 + 2 SO4-2 = Cd(SO4)2-2
+      log_k 3.44 #76SMI/MAR
+      -analytic 34.4E-1 00E+0 00E+0 00E+0 00E+0
 
-+4.000Cd+2     -4.000H+       +4.000H2O      = Cd4(OH)4+4
-      log_k       -32.07            
-      delta_h     +172.135  #kJ/mol 
+4 Cd+2 - 4 H+ + 4 H2O = Cd4(OH)4+4
+      log_k -32.07
+      delta_h 172.135 #kJ/mol
 #     Enthalpy of formation: -1274.865 kJ/mol  99YUN/GLU
-      -analytic 	-19.13243E-1   00.00000E+0    -89.91237E+2   00.00000E+0    00.00000E+0    
+      -analytic -19.13243E-1 00E+0 -89.91237E+2 00E+0 00E+0
 
-+1.000Cd+2     +1.000Br-      = CdBr+
-      log_k       +2.16             
-      delta_h     -7.959    #kJ/mol 
-#     Enthalpy of formation: -205.289  kJ/mol  
-      -analytic 	76.56431E-2    00.00000E+0    41.57275E+1    00.00000E+0    00.00000E+0    
+Cd+2 + Br- = CdBr+
+      log_k 2.16
+      delta_h -7.959 #kJ/mol
+#     Enthalpy of formation: -205.289  kJ/mol
+      -analytic 76.56431E-2 00E+0 41.57275E+1 00E+0 00E+0
 
-+1.000Cd+2     +2.000Br-      = CdBr2
-      log_k       +2.92             
-      delta_h     -15.743   #kJ/mol 
-#     Enthalpy of formation: -334.482  kJ/mol  
-      -analytic 	16.19448E-2    00.00000E+0    82.23142E+1    00.00000E+0    00.00000E+0    
+Cd+2 + 2 Br- = CdBr2
+      log_k 2.92
+      delta_h -15.743 #kJ/mol
+#     Enthalpy of formation: -334.482  kJ/mol
+      -analytic 16.19448E-2 00E+0 82.23142E+1 00E+0 00E+0
 
-+1.000Cd+2     +3.000Br-      = CdBr3-
-      log_k       +3.19             
-      delta_h     -28.846   #kJ/mol 
-#     Enthalpy of formation: -468.995  kJ/mol  
-      -analytic 	-18.63602E-1   00.00000E+0    15.06732E+2    00.00000E+0    00.00000E+0    
+Cd+2 + 3 Br- = CdBr3-
+      log_k 3.19
+      delta_h -28.846 #kJ/mol
+#     Enthalpy of formation: -468.995  kJ/mol
+      -analytic -18.63602E-1 00E+0 15.06732E+2 00E+0 00E+0
 
-+1.000Cd+2     +1.000Cl-      = CdCl+
-      log_k       +1.97             #76BAE/MES
-      delta_h     -5.520    #kJ/mol 
-#     Enthalpy of formation: -248.520  kJ/mol  
-      -analytic 	10.02938E-1    00.00000E+0    28.83297E+1    00.00000E+0    00.00000E+0    
+Cd+2 + Cl- = CdCl+
+      log_k 1.97 #76BAE/MES
+      delta_h -5.52 #kJ/mol
+#     Enthalpy of formation: -248.520  kJ/mol
+      -analytic 10.02938E-1 00E+0 28.83297E+1 00E+0 00E+0
 
-+1.000Cd+2     +2.000Cl-      = CdCl2
-      log_k       +2.59             #76BAE/MES
-      delta_h     -14.068   #kJ/mol 
-#     Enthalpy of formation: -424.148  kJ/mol  
-      -analytic 	12.53922E-2    00.00000E+0    73.48228E+1    00.00000E+0    00.00000E+0    
+Cd+2 + 2 Cl- = CdCl2
+      log_k 2.59 #76BAE/MES
+      delta_h -14.068 #kJ/mol
+#     Enthalpy of formation: -424.148  kJ/mol
+      -analytic 12.53922E-2 00E+0 73.48228E+1 00E+0 00E+0
 
-+1.000Cd+2     +3.000Cl-      = CdCl3-
-      log_k       +2.40             #76BAE/MES
-      delta_h     -25.804   #kJ/mol 
-#     Enthalpy of formation: -602.963  kJ/mol  
-      -analytic 	-21.20667E-1   00.00000E+0    13.47837E+2    00.00000E+0    00.00000E+0    
+Cd+2 + 3 Cl- = CdCl3-
+      log_k 2.4 #76BAE/MES
+      delta_h -25.804 #kJ/mol
+#     Enthalpy of formation: -602.963  kJ/mol
+      -analytic -21.20667E-1 00E+0 13.47837E+2 00E+0 00E+0
 
-+1.000Cd+2     +4.000Cl-      = CdCl4-2
-      log_k       +1.47             #76BAE/MES
-      delta_h     -44.765   #kJ/mol 
-#     Enthalpy of formation: -789.004  kJ/mol  
-      -analytic 	-63.72491E-1   00.00000E+0    23.38239E+2    00.00000E+0    00.00000E+0    
+Cd+2 + 4 Cl- = CdCl4-2
+      log_k 1.47 #76BAE/MES
+      delta_h -44.765 #kJ/mol
+#     Enthalpy of formation: -789.004  kJ/mol
+      -analytic -63.72491E-1 00E+0 23.38239E+2 00E+0 00E+0
 
-+1.000Cd+2     -1.000H+       +1.000H2(PO4)- = CdHPO4
-      log_k       -2.38             #01AYA/MAD
-      -analytic 	-23.80000E-1   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+Cd+2 - H+ + H2(PO4)- = CdHPO4
+      log_k -2.38 #01AYA/MAD
+      -analytic -23.8E-1 00E+0 00E+0 00E+0 00E+0
 
-+1.000Cd+2     +1.000HS-      = CdHS+
-      log_k       +7.38             #99WAN/TES
-      -analytic 	73.80000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+Cd+2 + HS- = CdHS+
+      log_k 7.38 #99WAN/TES
+      -analytic 73.8E-1 00E+0 00E+0 00E+0 00E+0
 
-+1.000Cd+2     +1.000I-       = CdI+
-      log_k       +2.09             
-      delta_h     -8.739    #kJ/mol 
-#     Enthalpy of formation: -141.439  kJ/mol  
-      -analytic 	55.89929E-2    00.00000E+0    45.64698E+1    00.00000E+0    00.00000E+0    
+Cd+2 + I- = CdI+
+      log_k 2.09
+      delta_h -8.739 #kJ/mol
+#     Enthalpy of formation: -141.439  kJ/mol
+      -analytic 55.89929E-2 00E+0 45.64698E+1 00E+0 00E+0
 
-+1.000Cd+2     +2.000I-       = CdI2
-      log_k       +3.53             
-      delta_h     -18.988   #kJ/mol 
-#     Enthalpy of formation: -208.468  kJ/mol  
-      -analytic 	20.34452E-2    00.00000E+0    99.18123E+1    00.00000E+0    00.00000E+0    
+Cd+2 + 2 I- = CdI2
+      log_k 3.53
+      delta_h -18.988 #kJ/mol
+#     Enthalpy of formation: -208.468  kJ/mol
+      -analytic 20.34452E-2 00E+0 99.18123E+1 00E+0 00E+0
 
-+1.000Cd+2     +3.000I-       = CdI3-
-      log_k       +4.64             
-      delta_h     -38.648   #kJ/mol 
-#     Enthalpy of formation: -284.907  kJ/mol  
-      -analytic 	-21.30839E-1   00.00000E+0    20.18726E+2    00.00000E+0    00.00000E+0    
+Cd+2 + 3 I- = CdI3-
+      log_k 4.64
+      delta_h -38.648 #kJ/mol
+#     Enthalpy of formation: -284.907  kJ/mol
+      -analytic -21.30839E-1 00E+0 20.18726E+2 00E+0 00E+0
 
-+1.000Cd+2     +4.000I-       = CdI4-2
-      log_k       +5.48             
-      delta_h     -75.610   #kJ/mol 
-#     Enthalpy of formation: -378.649  kJ/mol  
-      -analytic 	-77.66303E-1   00.00000E+0    39.49385E+2    00.00000E+0    00.00000E+0    
+Cd+2 + 4 I- = CdI4-2
+      log_k 5.48
+      delta_h -75.61 #kJ/mol
+#     Enthalpy of formation: -378.649  kJ/mol
+      -analytic -77.66303E-1 00E+0 39.49385E+2 00E+0 00E+0
 
--1.000H+       +1.000CH4      = CH3-
-      log_k       -46.00            #18BLA/BUR
-      -analytic 	-46.00000E+0   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+- H+ + CH4 = CH3-
+      log_k -46 #18BLA/BUR
+      -analytic -46E+0 00E+0 00E+0 00E+0 00E+0
 
--1.000H+       +1.000CH4      +1.000Hg+2     = CH3Hg+
-      log_k       +3.00             #18BLA/BUR
-      -analytic 	30.00000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+- H+ + CH4 + Hg+2 = CH3Hg+
+      log_k 3 #18BLA/BUR
+      -analytic 30E-1 00E+0 00E+0 00E+0 00E+0
 
--1.000H+       +1.000Cl-      +1.000CH4      +1.000Hg+2     = CH3HgCl
-      log_k       +8.45             #18BLA/BUR
-      -analytic 	84.50000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+- H+ + Cl- + CH4 + Hg+2 = CH3HgCl
+      log_k 8.45 #18BLA/BUR
+      -analytic 84.5E-1 00E+0 00E+0 00E+0 00E+0
 
--1.000H+       +1.000CO3-2    +1.000CH4      +1.000Hg+2     = CH3HgCO3-
-      log_k       +9.10             #18BLA/BUR
-      -analytic 	91.00000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+- H+ + CO3-2 + CH4 + Hg+2 = CH3HgCO3-
+      log_k 9.1 #18BLA/BUR
+      -analytic 91E-1 00E+0 00E+0 00E+0 00E+0
 
-+1.000CO3-2    +1.000CH4      +1.000Hg+2     = CH3HgHCO3
-      log_k       +15.93            #18BLA/BUR
-      -analytic 	15.93000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+CO3-2 + CH4 + Hg+2 = CH3HgHCO3
+      log_k 15.93 #18BLA/BUR
+      -analytic 15.93E+0 00E+0 00E+0 00E+0 00E+0
 
--2.000H+       +1.000CH4      +1.000H2O      +1.000Hg+2     = CH3HgOH
-      log_k       -1.53             #18BLA/BUR
-      -analytic 	-15.30000E-1   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+- 2 H+ + CH4 + H2O + Hg+2 = CH3HgOH
+      log_k -1.53 #18BLA/BUR
+      -analytic -15.3E-1 00E+0 00E+0 00E+0 00E+0
 
--2.000H+       +1.000HS-      +1.000CH4      +1.000Hg+2     = CH3HgS-
-      log_k       +7.00             #18BLA/BUR
-      -analytic 	70.00000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+- 2 H+ + HS- + CH4 + Hg+2 = CH3HgS-
+      log_k 7 #18BLA/BUR
+      -analytic 70E-1 00E+0 00E+0 00E+0 00E+0
 
--1.000H+       +1.000HS-      +1.000CH4      +1.000Hg+2     = CH3HgSH
-      log_k       +17.50            #18BLA/BUR
-      -analytic 	17.50000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+- H+ + HS- + CH4 + Hg+2 = CH3HgSH
+      log_k 17.5 #18BLA/BUR
+      -analytic 17.5E+0 00E+0 00E+0 00E+0 00E+0
 
--1.000H+       +1.000SO4-2    +1.000CH4      +1.000Hg+2     = CH3HgSO4-
-      log_k       +5.64             #18BLA/BUR
-      -analytic 	56.40000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+- H+ + SO4-2 + CH4 + Hg+2 = CH3HgSO4-
+      log_k 5.64 #18BLA/BUR
+      -analytic 56.4E-1 00E+0 00E+0 00E+0 00E+0
 
--2.000e-       +2.000Cl-      = Cl2
-      log_k       -47.21            
-      delta_h     +310.760  #kJ/mol 
+- 2 e- + 2 Cl- = Cl2
+      log_k -47.21
+      delta_h 310.76 #kJ/mol
 #     Enthalpy of formation: -23.400   kJ/mol  82WAG/EVA
-      -analytic 	72.32815E-1    00.00000E+0    -16.23213E+3   00.00000E+0    00.00000E+0    
+      -analytic 72.32815E-1 00E+0 -16.23213E+3 00E+0 00E+0
 
--8.000H+       -8.000e-       +1.000Cl-      +4.000H2O      = ClO4-
-      log_k       -187.79           
-      delta_h     +1182.300 #kJ/mol 
+- 8 H+ - 8 e- + Cl- + 4 H2O = ClO4-
+      log_k -187.79
+      delta_h 1182.3 #kJ/mol
 #     Enthalpy of formation: -128.100  kJ/mol  89COX/WAG
-      -analytic 	19.34007E+0    00.00000E+0    -61.75583E+3   00.00000E+0    00.00000E+0    
+      -analytic 19.34007E+0 00E+0 -61.75583E+3 00E+0 00E+0
 
-+1.000Cm+3     +1.000Acetate- = Cm(Acetate)+2
-      log_k       +3.01             #11RIC/GRI
-      -analytic 	30.10000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+Cm+3 + Acetate- = Cm(Acetate)+2
+      log_k 3.01 #11RIC/GRI
+      -analytic 30.1E-1 00E+0 00E+0 00E+0 00E+0
 
-+1.000Cm+3     +2.000Acetate- = Cm(Acetate)2+
-      log_k       +4.96             #12GRI/GAR2
-      -analytic 	49.60000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+Cm+3 + 2 Acetate- = Cm(Acetate)2+
+      log_k 4.96 #12GRI/GAR2
+      -analytic 49.6E-1 00E+0 00E+0 00E+0 00E+0
 
-+1.000Cm+3     +3.000Acetate- = Cm(Acetate)3
-      log_k       +6.30             #69MOS
-      -analytic 	63.00000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+Cm+3 + 3 Acetate- = Cm(Acetate)3
+      log_k 6.3 #69MOS
+      -analytic 63E-1 00E+0 00E+0 00E+0 00E+0
 
-+1.000Cit-3    +1.000Cm+3     = Cm(Cit)
-      log_k       +8.55             #Analogy with Am
-      -analytic 	85.50000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+Cit-3 + Cm+3 = Cm(Cit)
+      log_k 8.55 #Analogy with Am
+      -analytic 85.5E-1 00E+0 00E+0 00E+0 00E+0
 
-+2.000Cit-3    +1.000Cm+3     = Cm(Cit)2-3
-      log_k       +13.90            #Analogy with Am
-      -analytic 	13.90000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+2 Cit-3 + Cm+3 = Cm(Cit)2-3
+      log_k 13.9 #Analogy with Am
+      -analytic 13.9E+0 00E+0 00E+0 00E+0 00E+0
 
-+1.000CO3-2    +1.000Cm+3     = Cm(CO3)+
-      log_k       +7.90             #06DUR/CER
-      delta_h     +16.981   #kJ/mol 
-#     Enthalpy of formation: -1273.250 kJ/mol  
-      -analytic 	10.87494E+0    00.00000E+0    -88.69794E+1   00.00000E+0    00.00000E+0    
+CO3-2 + Cm+3 = Cm(CO3)+
+      log_k 7.9 #06DUR/CER
+      delta_h 16.981 #kJ/mol
+#     Enthalpy of formation: -1273.250 kJ/mol
+      -analytic 10.87494E+0 00E+0 -88.69794E+1 00E+0 00E+0
 
-+2.000CO3-2    +1.000Cm+3     = Cm(CO3)2-
-      log_k       +12.60            #06DUR/CER
-      -analytic 	12.60000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+2 CO3-2 + Cm+3 = Cm(CO3)2-
+      log_k 12.6 #06DUR/CER
+      -analytic 12.6E+0 00E+0 00E+0 00E+0 00E+0
 
-+3.000CO3-2    +1.000Cm+3     = Cm(CO3)3-3
-      log_k       +14.60            #06DUR/CER
-      -analytic 	14.60000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+3 CO3-2 + Cm+3 = Cm(CO3)3-3
+      log_k 14.6 #06DUR/CER
+      -analytic 14.6E+0 00E+0 00E+0 00E+0 00E+0
 
-+1.000Edta-4   +1.000Cm+3     = Cm(Edta)-
-      log_k       +19.67            #Analogy with Am(Edta)-
-      -analytic 	19.67000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+Edta-4 + Cm+3 = Cm(Edta)-
+      log_k 19.67 #Analogy with Am(Edta)-
+      -analytic 19.67E+0 00E+0 00E+0 00E+0 00E+0
 
-+1.000H2(PO4)- +1.000Cm+3     = Cm(H2PO4)+2
-      log_k       +2.46             #20GRE/GAO
-      -analytic 	24.60000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+H2(PO4)- + Cm+3 = Cm(H2PO4)+2
+      log_k 2.46 #20GRE/GAO
+      -analytic 24.6E-1 00E+0 00E+0 00E+0 00E+0
 
-+1.000H+       +1.000Cit-3    +1.000Cm+3     = Cm(HCit)+
-      log_k       +12.86            #Analogy with Am
-      -analytic 	12.86000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+H+ + Cit-3 + Cm+3 = Cm(HCit)+
+      log_k 12.86 #Analogy with Am
+      -analytic 12.86E+0 00E+0 00E+0 00E+0 00E+0
 
-+2.000H+       +2.000Cit-3    +1.000Cm+3     = Cm(HCit)2-
-      log_k       +23.52            #Analogy with Am
-      -analytic 	23.52000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+2 H+ + 2 Cit-3 + Cm+3 = Cm(HCit)2-
+      log_k 23.52 #Analogy with Am
+      -analytic 23.52E+0 00E+0 00E+0 00E+0 00E+0
 
-+1.000H+       +1.000Edta-4   +1.000Cm+3     = Cm(HEdta)
-      log_k       +21.84            #Analogy with Am(HEdta)
-      -analytic 	21.84000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+H+ + Edta-4 + Cm+3 = Cm(HEdta)
+      log_k 21.84 #Analogy with Am(HEdta)
+      -analytic 21.84E+0 00E+0 00E+0 00E+0 00E+0
 
--1.000H+       +1.000H2(PO4)- +1.000Cm+3     = Cm(HPO4)+
-      log_k       -1.69             #Estimated by correlation with An(III) in function of ionic radii
-      -analytic 	-16.90000E-1   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+- H+ + H2(PO4)- + Cm+3 = Cm(HPO4)+
+      log_k -1.69 #Estimated by correlation with An(III) in function of ionic radii
+      -analytic -16.9E-1 00E+0 00E+0 00E+0 00E+0
 
--2.000H+       +2.000H2(PO4)- +1.000Cm+3     = Cm(HPO4)2-
-      log_k       -5.19             #Estimated by correlation with An(III) in function of ionic radii
-      -analytic 	-51.90000E-1   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+- 2 H+ + 2 H2(PO4)- + Cm+3 = Cm(HPO4)2-
+      log_k -5.19 #Estimated by correlation with An(III) in function of ionic radii
+      -analytic -51.9E-1 00E+0 00E+0 00E+0 00E+0
 
-+1.000NO3-     +1.000Cm+3     = Cm(NO3)+2
-      log_k       +1.28             #20GRE/GAO
-      delta_h     +1.800    #kJ/mol 20GRE/GAO
-#     Enthalpy of formation: -820.050  kJ/mol  
-      -analytic 	15.95346E-1    00.00000E+0    -94.02055E+0   00.00000E+0    00.00000E+0    
+NO3- + Cm+3 = Cm(NO3)+2
+      log_k 1.28 #20GRE/GAO
+      delta_h 1.8 #kJ/mol 20GRE/GAO
+#     Enthalpy of formation: -820.050  kJ/mol
+      -analytic 15.95346E-1 00E+0 -94.02055E+0 00E+0 00E+0
 
-+2.000NO3-     +1.000Cm+3     = Cm(NO3)2+
-      log_k       +0.88             #20GRE/GAO
-      delta_h     +10.800   #kJ/mol 20GRE/GAO
-#     Enthalpy of formation: -1017.900 kJ/mol  
-      -analytic 	27.72079E-1    00.00000E+0    -56.41233E+1   00.00000E+0    00.00000E+0    
+2 NO3- + Cm+3 = Cm(NO3)2+
+      log_k 0.88 #20GRE/GAO
+      delta_h 10.8 #kJ/mol 20GRE/GAO
+#     Enthalpy of formation: -1017.900 kJ/mol
+      -analytic 27.72079E-1 00E+0 -56.41233E+1 00E+0 00E+0
 
-+1.000Nta-3    +1.000Cm+3     = Cm(Nta)
-      log_k       +13.00            #Analogy with Am(Nta)(aq)
-      -analytic 	13.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+Nta-3 + Cm+3 = Cm(Nta)
+      log_k 13 #Analogy with Am(Nta)(aq)
+      -analytic 13E+0 00E+0 00E+0 00E+0 00E+0
 
--1.000H+       +1.000Cm+3     +1.000H2O      = Cm(OH)+2
-      log_k       -7.20             #03GUI/FAN
-      delta_h     +38.510   #kJ/mol 
-#     Enthalpy of formation: -862.320  kJ/mol  
-      -analytic 	-45.33376E-2   00.00000E+0    -20.11517E+2   00.00000E+0    00.00000E+0    
+- H+ + Cm+3 + H2O = Cm(OH)+2
+      log_k -7.2 #03GUI/FAN
+      delta_h 38.51 #kJ/mol
+#     Enthalpy of formation: -862.320  kJ/mol
+      -analytic -45.33376E-2 00E+0 -20.11517E+2 00E+0 00E+0
 
--2.000H+       +1.000HGlu-    +1.000Cm+3     +2.000H2O      = Cm(OH)2(HGlu)
-      log_k       -10.97            #Analogy with Pu(OH)2(HIsa)(aq)
-      -analytic 	-10.97000E+0   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+- 2 H+ + HGlu- + Cm+3 + 2 H2O = Cm(OH)2(HGlu)
+      log_k -10.97 #Analogy with Pu(OH)2(HIsa)(aq)
+      -analytic -10.97E+0 00E+0 00E+0 00E+0 00E+0
 
--2.000H+       +1.000HIsa-    +1.000Cm+3     +2.000H2O      = Cm(OH)2(HIsa)
-      log_k       -10.97            #Analogy with Pu(OH)2(HIsa)(aq)
-      -analytic 	-10.97000E+0   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+- 2 H+ + HIsa- + Cm+3 + 2 H2O = Cm(OH)2(HIsa)
+      log_k -10.97 #Analogy with Pu(OH)2(HIsa)(aq)
+      -analytic -10.97E+0 00E+0 00E+0 00E+0 00E+0
 
--2.000H+       +1.000Cm+3     +2.000H2O      = Cm(OH)2+
-      log_k       -15.10            #03GUI/FAN
-      delta_h     +91.646   #kJ/mol 
-#     Enthalpy of formation: -1095.013 kJ/mol  
-      -analytic 	95.56900E-2    00.00000E+0    -47.87004E+2   00.00000E+0    00.00000E+0    
+- 2 H+ + Cm+3 + 2 H2O = Cm(OH)2+
+      log_k -15.1 #03GUI/FAN
+      delta_h 91.646 #kJ/mol
+#     Enthalpy of formation: -1095.013 kJ/mol
+      -analytic 95.569E-2 00E+0 -47.87004E+2 00E+0 00E+0
 
--3.000H+       +1.000Cm+3     +3.000H2O      = Cm(OH)3
-      log_k       -26.20            #03GUI/FAN
-      delta_h     +153.826  #kJ/mol 
-#     Enthalpy of formation: -1318.663 kJ/mol  
-      -analytic 	74.91584E-2    00.00000E+0    -80.34892E+2   00.00000E+0    00.00000E+0    
+- 3 H+ + Cm+3 + 3 H2O = Cm(OH)3
+      log_k -26.2 #03GUI/FAN
+      delta_h 153.826 #kJ/mol
+#     Enthalpy of formation: -1318.663 kJ/mol
+      -analytic 74.91584E-2 00E+0 -80.34892E+2 00E+0 00E+0
 
-+1.000Ox-2     +1.000Cm+3     = Cm(Ox)+
-      log_k       +6.48             #95AKR/BOU
-      -analytic 	64.80000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+Ox-2 + Cm+3 = Cm(Ox)+
+      log_k 6.48 #95AKR/BOU
+      -analytic 64.8E-1 00E+0 00E+0 00E+0 00E+0
 
-+2.000Ox-2     +1.000Cm+3     = Cm(Ox)2-
-      log_k       +10.40            #95AKR/BOU
-      -analytic 	10.40000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+2 Ox-2 + Cm+3 = Cm(Ox)2-
+      log_k 10.4 #95AKR/BOU
+      -analytic 10.4E+0 00E+0 00E+0 00E+0 00E+0
 
-+3.000Ox-2     +1.000Cm+3     = Cm(Ox)3-3
-      log_k       +12.84            #95AKR/BOU
-      -analytic 	12.84000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+3 Ox-2 + Cm+3 = Cm(Ox)3-3
+      log_k 12.84 #95AKR/BOU
+      -analytic 12.84E+0 00E+0 00E+0 00E+0 00E+0
 
-+1.000Cm+3     +1.000Phthalat-2 = Cm(Phthalat)+
-      log_k       +4.93             #11GRI/COL2 from 95PAN/KLE
-      -analytic 	49.30000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+Cm+3 + Phthalat-2 = Cm(Phthalat)+
+      log_k 4.93 #11GRI/COL2 from 95PAN/KLE
+      -analytic 49.3E-1 00E+0 00E+0 00E+0 00E+0
 
--2.000H+       +1.000H2(PO4)- +1.000Cm+3     = Cm(PO4)
-      log_k       -7.65             #Estimated by correlation with An(III) in function of ionic radii.
-      -analytic 	-76.50000E-1   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+- 2 H+ + H2(PO4)- + Cm+3 = Cm(PO4)
+      log_k -7.65 #Estimated by correlation with An(III) in function of ionic radii.
+      -analytic -76.5E-1 00E+0 00E+0 00E+0 00E+0
 
--4.000H+       +2.000H2(PO4)- +1.000Cm+3     = Cm(PO4)2-3
-      log_k       -19.20            #Estimated by correlation with An(III) in function of ionic radii
-      -analytic 	-19.20000E+0   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+- 4 H+ + 2 H2(PO4)- + Cm+3 = Cm(PO4)2-3
+      log_k -19.2 #Estimated by correlation with An(III) in function of ionic radii
+      -analytic -19.2E+0 00E+0 00E+0 00E+0 00E+0
 
-+1.000SO4-2    +1.000Cm+3     = Cm(SO4)+
-      log_k       +3.50             #20GRE/GAO
-      delta_h     +40.000   #kJ/mol 20GRE/GAO
-#     Enthalpy of formation: -1484.340 kJ/mol  
-      -analytic 	10.50770E+0    00.00000E+0    -20.89346E+2   00.00000E+0    00.00000E+0    
+SO4-2 + Cm+3 = Cm(SO4)+
+      log_k 3.5 #20GRE/GAO
+      delta_h 40 #kJ/mol 20GRE/GAO
+#     Enthalpy of formation: -1484.340 kJ/mol
+      -analytic 10.5077E+0 00E+0 -20.89346E+2 00E+0 00E+0
 
-+2.000SO4-2    +1.000Cm+3     = Cm(SO4)2-
-      log_k       +5.00             #20GRE/GAO
-      delta_h     +70.000   #kJ/mol 20GRE/GAO
-#     Enthalpy of formation: -2363.680 kJ/mol  
-      -analytic 	17.26347E+0    00.00000E+0    -36.56355E+2   00.00000E+0    00.00000E+0    
+2 SO4-2 + Cm+3 = Cm(SO4)2-
+      log_k 5 #20GRE/GAO
+      delta_h 70 #kJ/mol 20GRE/GAO
+#     Enthalpy of formation: -2363.680 kJ/mol
+      -analytic 17.26347E+0 00E+0 -36.56355E+2 00E+0 00E+0
 
-+1.000Cl-      +1.000Cm+3     = CmCl+2
-      log_k       +0.24             #20GRE/GAO
-      delta_h     +44.483   #kJ/mol 
-#     Enthalpy of formation: -737.597  kJ/mol  
-      -analytic 	80.33087E-1    00.00000E+0    -23.23509E+2   00.00000E+0    00.00000E+0    
+Cl- + Cm+3 = CmCl+2
+      log_k 0.24 #20GRE/GAO
+      delta_h 44.483 #kJ/mol
+#     Enthalpy of formation: -737.597  kJ/mol
+      -analytic 80.33087E-1 00E+0 -23.23509E+2 00E+0 00E+0
 
-+2.000Cl-      +1.000Cm+3     = CmCl2+
-      log_k       -0.81             #20GRE/GAO
-      delta_h     +54.900   #kJ/mol 20GRE/GAO
-#     Enthalpy of formation: -894.260  kJ/mol  
-      -analytic 	88.08067E-1    00.00000E+0    -28.67627E+2   00.00000E+0    00.00000E+0    
+2 Cl- + Cm+3 = CmCl2+
+      log_k -0.81 #20GRE/GAO
+      delta_h 54.9 #kJ/mol 20GRE/GAO
+#     Enthalpy of formation: -894.260  kJ/mol
+      -analytic 88.08067E-1 00E+0 -28.67627E+2 00E+0 00E+0
 
-+1.000F-       +1.000Cm+3     = CmF+2
-      log_k       +3.40             #20GRE/GAO
-      delta_h     +12.100   #kJ/mol 20GRE/GAO
-#     Enthalpy of formation: -938.250  kJ/mol  
-      -analytic 	55.19829E-1    00.00000E+0    -63.20270E+1   00.00000E+0    00.00000E+0    
+F- + Cm+3 = CmF+2
+      log_k 3.4 #20GRE/GAO
+      delta_h 12.1 #kJ/mol 20GRE/GAO
+#     Enthalpy of formation: -938.250  kJ/mol
+      -analytic 55.19829E-1 00E+0 -63.2027E+1 00E+0 00E+0
 
-+2.000F-       +1.000Cm+3     = CmF2+
-      log_k       +5.80             #20GRE/GAO
-      delta_h     +45.100   #kJ/mol 20GRE/GAO
-#     Enthalpy of formation: -1240.600 kJ/mol  
-      -analytic 	13.70118E+0    00.00000E+0    -23.55737E+2   00.00000E+0    00.00000E+0    
+2 F- + Cm+3 = CmF2+
+      log_k 5.8 #20GRE/GAO
+      delta_h 45.1 #kJ/mol 20GRE/GAO
+#     Enthalpy of formation: -1240.600 kJ/mol
+      -analytic 13.70118E+0 00E+0 -23.55737E+2 00E+0 00E+0
 
-+3.000F-       +1.000Cm+3     = CmF3
-      log_k       +11.18            #69AZI/LYL
-      delta_h     +15.371   #kJ/mol 
-#     Enthalpy of formation: -1605.678 kJ/mol  
-      -analytic 	13.87288E+0    00.00000E+0    -80.28832E+1   00.00000E+0    00.00000E+0    
+3 F- + Cm+3 = CmF3
+      log_k 11.18 #69AZI/LYL
+      delta_h 15.371 #kJ/mol
+#     Enthalpy of formation: -1605.678 kJ/mol
+      -analytic 13.87288E+0 00E+0 -80.28832E+1 00E+0 00E+0
 
-+1.000H+       +1.000CO3-2    +1.000Cm+3     = CmHCO3+2
-      log_k       +13.43            #03GUI/FAN, same as Am
-      -analytic 	13.43000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+H+ + CO3-2 + Cm+3 = CmHCO3+2
+      log_k 13.43 #03GUI/FAN, same as Am
+      -analytic 13.43E+0 00E+0 00E+0 00E+0 00E+0
 
--1.000H+       +1.000H4(SiO4) +1.000Cm+3     = CmSiO(OH)3+2
-      log_k       -2.31             #Original data 07THA/SIN, 05PAN/KIM and 97STE/FAN
-      delta_h     +47.963   #kJ/mol 20GRE/GAO
-#     Enthalpy of formation: -2028.231 kJ/mol  
-      -analytic 	60.92757E-1    00.00000E+0    -25.05282E+2   00.00000E+0    00.00000E+0    
+- H+ + H4(SiO4) + Cm+3 = CmSiO(OH)3+2
+      log_k -2.31 #Original data 07THA/SIN, 05PAN/KIM and 97STE/FAN
+      delta_h 47.963 #kJ/mol 20GRE/GAO
+#     Enthalpy of formation: -2028.231 kJ/mol
+      -analytic 60.92757E-1 00E+0 -25.05282E+2 00E+0 00E+0
 
-+4.000H+       +2.000e-       +1.000CO3-2    -2.000H2O      = CO
-      log_k       +11.60            
-      delta_h     -17.390   #kJ/mol 
+4 H+ + 2 e- + CO3-2 - 2 H2O = CO
+      log_k 11.6
+      delta_h -17.39 #kJ/mol
 #     Enthalpy of formation: -120.960  kJ/mol  82WAG/EVA
-      -analytic 	85.53403E-1    00.00000E+0    90.83430E+1    00.00000E+0    00.00000E+0    
+      -analytic 85.53403E-1 00E+0 90.8343E+1 00E+0 00E+0
 
-+1.000Co+2     +2.000HS-      = Co(HS)2
-      log_k       +8.77             #66KHO; Uncertainty to include available data.
-      -analytic 	87.70000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+Co+2 + 2 HS- = Co(HS)2
+      log_k 8.77 #66KHO; Uncertainty to include available data.
+      -analytic 87.7E-1 00E+0 00E+0 00E+0 00E+0
 
-+1.000Co+2     -1.000H+       +1.000H2O      = Co(OH)+
-      log_k       -9.23             #98PLY/ZHA1
-      delta_h     +45.962   #kJ/mol 
-#     Enthalpy of formation: -297.468  kJ/mol  
-      -analytic 	-11.77803E-1   00.00000E+0    -24.00762E+2   00.00000E+0    00.00000E+0    
+Co+2 - H+ + H2O = Co(OH)+
+      log_k -9.23 #98PLY/ZHA1
+      delta_h 45.962 #kJ/mol
+#     Enthalpy of formation: -297.468  kJ/mol
+      -analytic -11.77803E-1 00E+0 -24.00762E+2 00E+0 00E+0
 
-+1.000Co+2     -2.000H+       +2.000H2O      = Co(OH)2
-      log_k       -18.60            #98PLY/ZHA1
-      delta_h     +105.707  #kJ/mol 
-#     Enthalpy of formation: -523.552  kJ/mol  
-      -analytic 	-80.92855E-3   00.00000E+0    -55.21461E+2   00.00000E+0    00.00000E+0    
+Co+2 - 2 H+ + 2 H2O = Co(OH)2
+      log_k -18.6 #98PLY/ZHA1
+      delta_h 105.707 #kJ/mol
+#     Enthalpy of formation: -523.552  kJ/mol
+      -analytic -80.92855E-3 00E+0 -55.21461E+2 00E+0 00E+0
 
-+1.000Co+2     -3.000H+       +3.000H2O      = Co(OH)3-
-      log_k       -31.70            #98PLY/ZHA1
-      delta_h     +160.297  #kJ/mol 
-#     Enthalpy of formation: -754.792  kJ/mol  
-      -analytic 	-36.17171E-1   00.00000E+0    -83.72895E+2   00.00000E+0    00.00000E+0    
+Co+2 - 3 H+ + 3 H2O = Co(OH)3-
+      log_k -31.7 #98PLY/ZHA1
+      delta_h 160.297 #kJ/mol
+#     Enthalpy of formation: -754.792  kJ/mol
+      -analytic -36.17171E-1 00E+0 -83.72895E+2 00E+0 00E+0
 
-+1.000Co+2     -4.000H+       +4.000H2O      = Co(OH)4-2
-      log_k       -46.42            #98PLY/ZHA1
-      delta_h     +214.483  #kJ/mol 
-#     Enthalpy of formation: -986.435  kJ/mol  
-      -analytic 	-88.44191E-1   00.00000E+0    -11.20323E+3   00.00000E+0    00.00000E+0    
+Co+2 - 4 H+ + 4 H2O = Co(OH)4-2
+      log_k -46.42 #98PLY/ZHA1
+      delta_h 214.483 #kJ/mol
+#     Enthalpy of formation: -986.435  kJ/mol
+      -analytic -88.44191E-1 00E+0 -11.20323E+3 00E+0 00E+0
 
-+1.000Co+2     +1.000SeO4-2   = Co(SeO4)
-      log_k       +2.70             #05OLI/NOL
-      delta_h     -3.617    #kJ/mol 
-#     Enthalpy of formation: -664.716  kJ/mol  
-      -analytic 	20.66329E-1    00.00000E+0    18.89291E+1    00.00000E+0    00.00000E+0    
+Co+2 + SeO4-2 = Co(SeO4)
+      log_k 2.7 #05OLI/NOL
+      delta_h -3.617 #kJ/mol
+#     Enthalpy of formation: -664.716  kJ/mol
+      -analytic 20.66329E-1 00E+0 18.89291E+1 00E+0 00E+0
 
-+2.000H+       +1.000CO3-2    -1.000H2O      = CO2
-      log_k       +16.68            
-      delta_h     -23.860   #kJ/mol 
+2 H+ + CO3-2 - H2O = CO2
+      log_k 16.68
+      delta_h -23.86 #kJ/mol
 #     Enthalpy of formation: -413.260  kJ/mol  89COX/WAG
-      -analytic 	12.49991E+0    00.00000E+0    12.46295E+2    00.00000E+0    00.00000E+0    
+      -analytic 12.49991E+0 00E+0 12.46295E+2 00E+0 00E+0
 
-+2.000Co+2     -1.000H+       +1.000H2O      = Co2(OH)+3
-      log_k       -9.83             #98PLY/ZHA1
-      delta_h     +30.030   #kJ/mol 
+2 Co+2 - H+ + H2O = Co2(OH)+3
+      log_k -9.83 #98PLY/ZHA1
+      delta_h 30.03 #kJ/mol
 #     Enthalpy of formation: -371.000  kJ/mol  98PLY/ZHA1
-      -analytic 	-45.68970E-1   00.00000E+0    -15.68576E+2   00.00000E+0    00.00000E+0    
+      -analytic -45.6897E-1 00E+0 -15.68576E+2 00E+0 00E+0
 
-+4.000Co+2     -4.000H+       +4.000H2O      = Co4(OH)4+4
-      log_k       -29.88            #98PLY/ZHA1
-      delta_h     +149.720  #kJ/mol 
+4 Co+2 - 4 H+ + 4 H2O = Co4(OH)4+4
+      log_k -29.88 #98PLY/ZHA1
+      delta_h 149.72 #kJ/mol
 #     Enthalpy of formation: -1224.000 kJ/mol  98PLY/ZHA1
-      -analytic 	-36.50182E-1   00.00000E+0    -78.20420E+2   00.00000E+0    00.00000E+0    
+      -analytic -36.50182E-1 00E+0 -78.2042E+2 00E+0 00E+0
 
-+1.000Co+2     +1.000Cl-      = CoCl+
-      log_k       +0.57             #81TUR/WHI; Uncertainty to include available data.
-      delta_h     -2.180    #kJ/mol 
-#     Enthalpy of formation: -226.859  kJ/mol  
-      -analytic 	18.80804E-2    00.00000E+0    11.38693E+1    00.00000E+0    00.00000E+0    
+Co+2 + Cl- = CoCl+
+      log_k 0.57 #81TUR/WHI; Uncertainty to include available data.
+      delta_h -2.18 #kJ/mol
+#     Enthalpy of formation: -226.859  kJ/mol
+      -analytic 18.80804E-2 00E+0 11.38693E+1 00E+0 00E+0
 
-+1.000Co+2     +2.000Cl-      = CoCl2
-      log_k       +0.02             #06BLA/IGN; Uncertainty from 89PAN/SUS
-      delta_h     +4.074    #kJ/mol 06BLA/IGN
-#     Enthalpy of formation: -387.686  kJ/mol  
-      -analytic 	73.37342E-2    00.00000E+0    -21.27998E+1   00.00000E+0    00.00000E+0    
+Co+2 + 2 Cl- = CoCl2
+      log_k 0.02 #06BLA/IGN; Uncertainty from 89PAN/SUS
+      delta_h 4.074 #kJ/mol 06BLA/IGN
+#     Enthalpy of formation: -387.686  kJ/mol
+      -analytic 73.37342E-2 00E+0 -21.27998E+1 00E+0 00E+0
 
-+1.000Co+2     +3.000Cl-      = CoCl3-
-      log_k       -1.71             #06BLA/IGN; Uncertainty 89PAN/SUS
-      delta_h     +6.688    #kJ/mol 06BLA/IGN
-#     Enthalpy of formation: -552.152  kJ/mol  
-      -analytic 	-53.83127E-2   00.00000E+0    -34.93386E+1   00.00000E+0    00.00000E+0    
+Co+2 + 3 Cl- = CoCl3-
+      log_k -1.71 #06BLA/IGN; Uncertainty 89PAN/SUS
+      delta_h 6.688 #kJ/mol 06BLA/IGN
+#     Enthalpy of formation: -552.152  kJ/mol
+      -analytic -53.83127E-2 00E+0 -34.93386E+1 00E+0 00E+0
 
-+1.000Co+2     +4.000Cl-      = CoCl4-2
-      log_k       -2.09             #06BLA/IGN
-      delta_h     +22.570   #kJ/mol 06BLA/IGN
-#     Enthalpy of formation: -703.350  kJ/mol  
-      -analytic 	18.64094E-1    00.00000E+0    -11.78913E+2   00.00000E+0    00.00000E+0    
+Co+2 + 4 Cl- = CoCl4-2
+      log_k -2.09 #06BLA/IGN
+      delta_h 22.57 #kJ/mol 06BLA/IGN
+#     Enthalpy of formation: -703.350  kJ/mol
+      -analytic 18.64094E-1 00E+0 -11.78913E+2 00E+0 00E+0
 
-+1.000Co+2     +1.000CO3-2    = CoCO3
-      log_k       +4.23             #97MAR/SMI; Uncertainty to include available data.
-      -analytic 	42.30000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+Co+2 + CO3-2 = CoCO3
+      log_k 4.23 #97MAR/SMI; Uncertainty to include available data.
+      -analytic 42.3E-1 00E+0 00E+0 00E+0 00E+0
 
-+1.000Co+2     +1.000F-       = CoF+
-      log_k       +1.50             #97MAR/SMI
-      delta_h     -0.631    #kJ/mol 
-#     Enthalpy of formation: -393.580  kJ/mol  
-      -analytic 	13.89454E-1    00.00000E+0    32.95943E+0    00.00000E+0    00.00000E+0    
+Co+2 + F- = CoF+
+      log_k 1.5 #97MAR/SMI
+      delta_h -0.631 #kJ/mol
+#     Enthalpy of formation: -393.580  kJ/mol
+      -analytic 13.89454E-1 00E+0 32.95943E+0 00E+0 00E+0
 
-+1.000Co+2     +1.000H+       +1.000CO3-2    = CoHCO3+
-      log_k       +12.22            #97MAR/SMI; Uncertainty to include available data.
-      -analytic 	12.22000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+Co+2 + H+ + CO3-2 = CoHCO3+
+      log_k 12.22 #97MAR/SMI; Uncertainty to include available data.
+      -analytic 12.22E+0 00E+0 00E+0 00E+0 00E+0
 
-+1.000Co+2     -1.000H+       +1.000H2(PO4)- = CoHPO4
-      log_k       -4.15             #97MAR/SMI; Uncertainty to include available data and is preliminary.
-      -analytic 	-41.50000E-1   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+Co+2 - H+ + H2(PO4)- = CoHPO4
+      log_k -4.15 #97MAR/SMI; Uncertainty to include available data and is preliminary.
+      -analytic -41.5E-1 00E+0 00E+0 00E+0 00E+0
 
-+1.000Co+2     +1.000HS-      = CoHS+
-      log_k       +5.67             #66KHO; Uncertainty to include available data.
-      -analytic 	56.70000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+Co+2 + HS- = CoHS+
+      log_k 5.67 #66KHO; Uncertainty to include available data.
+      -analytic 56.7E-1 00E+0 00E+0 00E+0 00E+0
 
-+1.000Co+2     +1.000S2O3-2   = CoS2O3
-      log_k       +2.05             #51DEN/MON
-      -analytic 	20.50000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+Co+2 + S2O3-2 = CoS2O3
+      log_k 2.05 #51DEN/MON
+      -analytic 20.5E-1 00E+0 00E+0 00E+0 00E+0
 
-+1.000Co+2     +1.000SO4-2    = CoSO4
-      log_k       +2.30             #97MAR/SMI; Uncertainty to include available data.
-      delta_h     +2.092    #kJ/mol 74NAU/RYZ
-#     Enthalpy of formation: -964.848  kJ/mol  
-      -analytic 	26.66503E-1    00.00000E+0    -10.92728E+1   00.00000E+0    00.00000E+0    
+Co+2 + SO4-2 = CoSO4
+      log_k 2.3 #97MAR/SMI; Uncertainty to include available data.
+      delta_h 2.092 #kJ/mol 74NAU/RYZ
+#     Enthalpy of formation: -964.848  kJ/mol
+      -analytic 26.66503E-1 00E+0 -10.92728E+1 00E+0 00E+0
 
-+1.000H2(PO4)- +1.000Cr+3     = Cr(H2PO4)+2
-      log_k       +2.56             #66LAH/ADI
-      -analytic 	25.60000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+H2(PO4)- + Cr+3 = Cr(H2PO4)+2
+      log_k 2.56 #66LAH/ADI
+      -analytic 25.6E-1 00E+0 00E+0 00E+0 00E+0
 
--1.000H+       +1.000H2(PO4)- +1.000Cr+3     = Cr(HPO4)+
-      log_k       +2.25             #76ALE/MAS
-      -analytic 	22.50000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+- H+ + H2(PO4)- + Cr+3 = Cr(HPO4)+
+      log_k 2.25 #76ALE/MAS
+      -analytic 22.5E-1 00E+0 00E+0 00E+0 00E+0
 
--1.000H+       +2.000CO3-2    +1.000Cr+3     +1.000H2O      = Cr(OH)(CO3)2-2
-      log_k       +9.73             #07RAI/MOO
-      -analytic 	97.30000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+- H+ + 2 CO3-2 + Cr+3 + H2O = Cr(OH)(CO3)2-2
+      log_k 9.73 #07RAI/MOO
+      -analytic 97.3E-1 00E+0 00E+0 00E+0 00E+0
 
--1.000H+       +1.000Cr+2     +1.000H2O      = Cr(OH)+
-      log_k       -5.30             #83MIC/DEB, 04CHI
-      delta_h     +30.327   #kJ/mol 
-#     Enthalpy of formation: -413.117  kJ/mol  
-      -analytic 	13.06233E-3    00.00000E+0    -15.84090E+2   00.00000E+0    00.00000E+0    
+- H+ + Cr+2 + H2O = Cr(OH)+
+      log_k -5.3 #83MIC/DEB, 04CHI
+      delta_h 30.327 #kJ/mol
+#     Enthalpy of formation: -413.117  kJ/mol
+      -analytic 13.06233E-3 00E+0 -15.8409E+2 00E+0 00E+0
 
--1.000H+       +1.000Cr+3     +1.000H2O      = Cr(OH)+2
-      log_k       -3.42             #04RAI/MOO
-      delta_h     +37.222   #kJ/mol 
-#     Enthalpy of formation: -489.108  kJ/mol  
-      -analytic 	31.01014E-1    00.00000E+0    -19.44240E+2   00.00000E+0    00.00000E+0    
+- H+ + Cr+3 + H2O = Cr(OH)+2
+      log_k -3.42 #04RAI/MOO
+      delta_h 37.222 #kJ/mol
+#     Enthalpy of formation: -489.108  kJ/mol
+      -analytic 31.01014E-1 00E+0 -19.4424E+2 00E+0 00E+0
 
--2.000H+       +1.000Cr+3     +2.000H2O      = Cr(OH)2+
-      log_k       -8.90             #11GRI/COL4
-      delta_h     +93.198   #kJ/mol 
-#     Enthalpy of formation: -718.961  kJ/mol  
-      -analytic 	74.27589E-1    00.00000E+0    -48.68071E+2   00.00000E+0    00.00000E+0    
+- 2 H+ + Cr+3 + 2 H2O = Cr(OH)2+
+      log_k -8.9 #11GRI/COL4
+      delta_h 93.198 #kJ/mol
+#     Enthalpy of formation: -718.961  kJ/mol
+      -analytic 74.27589E-1 00E+0 -48.68071E+2 00E+0 00E+0
 
--3.000H+       +1.000Cr+3     +3.000H2O      = Cr(OH)3
-      log_k       -14.34            #04RAI/MOO
-      delta_h     +143.704  #kJ/mol 
-#     Enthalpy of formation: -954.285  kJ/mol  
-      -analytic 	10.83586E+0    00.00000E+0    -75.06183E+2   00.00000E+0    00.00000E+0    
+- 3 H+ + Cr+3 + 3 H2O = Cr(OH)3
+      log_k -14.34 #04RAI/MOO
+      delta_h 143.704 #kJ/mol
+#     Enthalpy of formation: -954.285  kJ/mol
+      -analytic 10.83586E+0 00E+0 -75.06183E+2 00E+0 00E+0
 
--3.000H+       +1.000H2(PO4)- +1.000Cr+3     +3.000H2O      = Cr(OH)3(H2PO4)-
-      log_k       -11.56            #04RAI/MOO
-      -analytic 	-11.56000E+0   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+- 3 H+ + H2(PO4)- + Cr+3 + 3 H2O = Cr(OH)3(H2PO4)-
+      log_k -11.56 #04RAI/MOO
+      -analytic -11.56E+0 00E+0 00E+0 00E+0 00E+0
 
--3.000H+       +2.000H2(PO4)- +1.000Cr+3     +3.000H2O      = Cr(OH)3(H2PO4)2-2
-      log_k       -10.86            #04RAI/MOO
-      -analytic 	-10.86000E+0   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+- 3 H+ + 2 H2(PO4)- + Cr+3 + 3 H2O = Cr(OH)3(H2PO4)2-2
+      log_k -10.86 #04RAI/MOO
+      -analytic -10.86E+0 00E+0 00E+0 00E+0 00E+0
 
--4.000H+       +1.000H2(PO4)- +1.000Cr+3     +3.000H2O      = Cr(OH)3(HPO4)-2
-      log_k       -19.58            #04RAI/MOO
-      -analytic 	-19.58000E+0   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+- 4 H+ + H2(PO4)- + Cr+3 + 3 H2O = Cr(OH)3(HPO4)-2
+      log_k -19.58 #04RAI/MOO
+      -analytic -19.58E+0 00E+0 00E+0 00E+0 00E+0
 
--5.000H+       +1.000H2(PO4)- +1.000Cr+3     +3.000H2O      = Cr(OH)3(PO4)-3
-      log_k       -30.24            #98ZIE/JON
-      -analytic 	-30.24000E+0   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+- 5 H+ + H2(PO4)- + Cr+3 + 3 H2O = Cr(OH)3(PO4)-3
+      log_k -30.24 #98ZIE/JON
+      -analytic -30.24E+0 00E+0 00E+0 00E+0 00E+0
 
--4.000H+       +1.000Cr+3     +4.000H2O      = Cr(OH)4-
-      log_k       -25.86            #04RAI/MOO
-      delta_h     +193.614  #kJ/mol 
-#     Enthalpy of formation: -1190.205 kJ/mol  
-      -analytic 	80.59717E-1    00.00000E+0    -10.11316E+3   00.00000E+0    00.00000E+0    
+- 4 H+ + Cr+3 + 4 H2O = Cr(OH)4-
+      log_k -25.86 #04RAI/MOO
+      delta_h 193.614 #kJ/mol
+#     Enthalpy of formation: -1190.205 kJ/mol
+      -analytic 80.59717E-1 00E+0 -10.11316E+3 00E+0 00E+0
 
--4.000H+       +1.000CO3-2    +1.000Cr+3     +4.000H2O      = Cr(OH)4(CO3)-3
-      log_k       -25.69            #07RAI/MOO
-      -analytic 	-25.69000E+0   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+- 4 H+ + CO3-2 + Cr+3 + 4 H2O = Cr(OH)4(CO3)-3
+      log_k -25.69 #07RAI/MOO
+      -analytic -25.69E+0 00E+0 00E+0 00E+0 00E+0
 
--5.000H+       +2.000H2(PO4)- +1.000Cr+3     +4.000H2O      = Cr(OH)4(HPO4)(H2PO4)-4
-      log_k       -28.76            #98ZIE/JON
-      delta_h     +14.000   #kJ/mol 98ZIE/JON
-#     Enthalpy of formation: -3975.020 kJ/mol  
-      -analytic 	-26.30731E+0   00.00000E+0    -73.12709E+1   00.00000E+0    00.00000E+0    
+- 5 H+ + 2 H2(PO4)- + Cr+3 + 4 H2O = Cr(OH)4(HPO4)(H2PO4)-4
+      log_k -28.76 #98ZIE/JON
+      delta_h 14 #kJ/mol 98ZIE/JON
+#     Enthalpy of formation: -3975.020 kJ/mol
+      -analytic -26.30731E+0 00E+0 -73.12709E+1 00E+0 00E+0
 
--1.000H+       +2.000Cl-      +1.000Cr+3     +1.000H2O      = Cr(OH)Cl2
-      log_k       -5.73             
-      delta_h     +32.720   #kJ/mol 
+- H+ + 2 Cl- + Cr+3 + H2O = Cr(OH)Cl2
+      log_k -5.73
+      delta_h 32.72 #kJ/mol
 #     Enthalpy of formation: -827.770  kJ/mol  76DEL/HEP
-      -analytic 	22.97936E-4    00.00000E+0    -17.09085E+2   00.00000E+0    00.00000E+0    
+      -analytic 22.97936E-4 00E+0 -17.09085E+2 00E+0 00E+0
 
--1.000H+       +1.000CO3-2    +1.000Cr+3     +1.000H2O      = Cr(OH)CO3
-      log_k       +4.00             #07RAI/MOO
-      -analytic 	40.00000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+- H+ + CO3-2 + Cr+3 + H2O = Cr(OH)CO3
+      log_k 4 #07RAI/MOO
+      -analytic 40E-1 00E+0 00E+0 00E+0 00E+0
 
--2.000H+       +2.000Cr+3     +2.000H2O      = Cr2(OH)2+4
-      log_k       -4.00             #11GRI/COL4
-      -analytic 	-40.00000E-1   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+- 2 H+ + 2 Cr+3 + 2 H2O = Cr2(OH)2+4
+      log_k -4 #11GRI/COL4
+      -analytic -40E-1 00E+0 00E+0 00E+0 00E+0
 
-+2.000H+       +2.000CrO4-2   -1.000H2O      = Cr2O7-2
-      log_k       +14.75            #87PAL/WES, 04CHI
-      delta_h     -3.752    #kJ/mol 
-#     Enthalpy of formation: -1475.923 kJ/mol  
-      -analytic 	14.09268E+0    00.00000E+0    19.59806E+1    00.00000E+0    00.00000E+0    
+2 H+ + 2 CrO4-2 - H2O = Cr2O7-2
+      log_k 14.75 #87PAL/WES, 04CHI
+      delta_h -3.752 #kJ/mol
+#     Enthalpy of formation: -1475.923 kJ/mol
+      -analytic 14.09268E+0 00E+0 19.59806E+1 00E+0 00E+0
 
--4.000H+       +3.000Cr+3     +4.000H2O      = Cr3(OH)4+5
-      log_k       -7.60             #11GRI/COL4
-      -analytic 	-76.00000E-1   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+- 4 H+ + 3 Cr+3 + 4 H2O = Cr3(OH)4+5
+      log_k -7.6 #11GRI/COL4
+      -analytic -76E-1 00E+0 00E+0 00E+0 00E+0
 
-+1.000Br-      +1.000Cr+3     = CrBr+2
-      log_k       -0.62             
-      delta_h     +22.588   #kJ/mol 
+Br- + Cr+3 = CrBr+2
+      log_k -0.62
+      delta_h 22.588 #kJ/mol
 #     Enthalpy of formation: -339.322  kJ/mol  76DEL/HEP
-      -analytic 	33.37248E-1    00.00000E+0    -11.79853E+2   00.00000E+0    00.00000E+0    
+      -analytic 33.37248E-1 00E+0 -11.79853E+2 00E+0 00E+0
 
-+1.000Cl-      +1.000Cr+2     = CrCl+
-      log_k       +5.60             #91ALL/BRO
-      delta_h     -20.200   #kJ/mol 91ALL/BRO
-#     Enthalpy of formation: -344.894  kJ/mol  
-      -analytic 	20.61112E-1    00.00000E+0    10.55119E+2    00.00000E+0    00.00000E+0    
+Cl- + Cr+2 = CrCl+
+      log_k 5.6 #91ALL/BRO
+      delta_h -20.2 #kJ/mol 91ALL/BRO
+#     Enthalpy of formation: -344.894  kJ/mol
+      -analytic 20.61112E-1 00E+0 10.55119E+2 00E+0 00E+0
 
-+1.000Cl-      +1.000Cr+3     = CrCl+2
-      log_k       +0.62             #64SIL/MAR
-      delta_h     +20.920   #kJ/mol 64SIL/MAR
-#     Enthalpy of formation: -386.660  kJ/mol  
-      -analytic 	42.85027E-1    00.00000E+0    -10.92728E+2   00.00000E+0    00.00000E+0    
+Cl- + Cr+3 = CrCl+2
+      log_k 0.62 #64SIL/MAR
+      delta_h 20.92 #kJ/mol 64SIL/MAR
+#     Enthalpy of formation: -386.660  kJ/mol
+      -analytic 42.85027E-1 00E+0 -10.92728E+2 00E+0 00E+0
 
-+2.000Cl-      +1.000Cr+3     = CrCl2+
-      log_k       -0.71             #64SIL/MAR
-      delta_h     +20.920   #kJ/mol 64SIL/MAR
-#     Enthalpy of formation: -553.740  kJ/mol  
-      -analytic 	29.55027E-1    00.00000E+0    -10.92728E+2   00.00000E+0    00.00000E+0    
+2 Cl- + Cr+3 = CrCl2+
+      log_k -0.71 #64SIL/MAR
+      delta_h 20.92 #kJ/mol 64SIL/MAR
+#     Enthalpy of formation: -553.740  kJ/mol
+      -analytic 29.55027E-1 00E+0 -10.92728E+2 00E+0 00E+0
 
-+1.000F-       +1.000Cr+3     = CrF+2
-      log_k       +5.21             #81TUR/WHI
-      delta_h     -2.510    #kJ/mol 53HEP/JOL
-#     Enthalpy of formation: -578.360  kJ/mol  
-      -analytic 	47.70267E-1    00.00000E+0    13.11064E+1    00.00000E+0    00.00000E+0    
+F- + Cr+3 = CrF+2
+      log_k 5.21 #81TUR/WHI
+      delta_h -2.51 #kJ/mol 53HEP/JOL
+#     Enthalpy of formation: -578.360  kJ/mol
+      -analytic 47.70267E-1 00E+0 13.11064E+1 00E+0 00E+0
 
-+2.000F-       +1.000Cr+3     = CrF2+
-      log_k       +9.31             #81TUR/WHI
-      delta_h     -0.418    #kJ/mol 53HEP/JOL
-#     Enthalpy of formation: -911.618  kJ/mol  
-      -analytic 	92.36770E-1    00.00000E+0    21.83366E+0    00.00000E+0    00.00000E+0    
+2 F- + Cr+3 = CrF2+
+      log_k 9.31 #81TUR/WHI
+      delta_h -0.418 #kJ/mol 53HEP/JOL
+#     Enthalpy of formation: -911.618  kJ/mol
+      -analytic 92.3677E-1 00E+0 21.83366E+0 00E+0 00E+0
 
-+3.000F-       +1.000Cr+3     = CrF3
-      log_k       +11.91            #81TUR/WHI
-      -analytic 	11.91000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+3 F- + Cr+3 = CrF3
+      log_k 11.91 #81TUR/WHI
+      -analytic 11.91E+0 00E+0 00E+0 00E+0 00E+0
 
-+2.000H+       +1.000Cl-      +1.000CrO4-2   -1.000H2O      = CrO3Cl-
-      log_k       +8.08             
-      delta_h     +5.450    #kJ/mol 
+2 H+ + Cl- + CrO4-2 - H2O = CrO3Cl-
+      log_k 8.08
+      delta_h 5.45 #kJ/mol
 #     Enthalpy of formation: -754.800  kJ/mol  76DEL/HEP
-      -analytic 	90.34799E-1    00.00000E+0    -28.46733E+1   00.00000E+0    00.00000E+0    
+      -analytic 90.34799E-1 00E+0 -28.46733E+1 00E+0 00E+0
 
-+1.000SO4-2    +1.000Cr+3     = CrSO4+
-      log_k       +4.61             #81TUR/WHI
-      -analytic 	46.10000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+SO4-2 + Cr+3 = CrSO4+
+      log_k 4.61 #81TUR/WHI
+      -analytic 46.1E-1 00E+0 00E+0 00E+0 00E+0
 
-+1.000Cs+      +1.000Cit-3    = Cs(Cit)-2
-      log_k       +0.98             #95AKR/BOU
-      -analytic 	98.00000E-2    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+Cs+ + Cit-3 = Cs(Cit)-2
+      log_k 0.98 #95AKR/BOU
+      -analytic 98E-2 00E+0 00E+0 00E+0 00E+0
 
-+1.000Cs+      +1.000Edta-4   = Cs(Edta)-3
-      log_k       +1.30             #95AKR/BOU
-      -analytic 	13.00000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+Cs+ + Edta-4 = Cs(Edta)-3
+      log_k 1.3 #95AKR/BOU
+      -analytic 13E-1 00E+0 00E+0 00E+0 00E+0
 
-+1.000Cs+      +1.000Nta-3    = Cs(Nta)-2
-      log_k       +0.85             #95AKR/BOU
-      -analytic 	85.00000E-2    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+Cs+ + Nta-3 = Cs(Nta)-2
+      log_k 0.85 #95AKR/BOU
+      -analytic 85E-2 00E+0 00E+0 00E+0 00E+0
 
-+1.000Cs+      -1.000H+       +1.000H2O      = Cs(OH)
-      log_k       -15.64            
-      delta_h     +65.736   #kJ/mol 
+Cs+ - H+ + H2O = Cs(OH)
+      log_k -15.64
+      delta_h 65.736 #kJ/mol
 #     Enthalpy of formation: -478.094  kJ/mol  97SHO/SAS2
-      -analytic 	-41.23547E-1   00.00000E+0    -34.33630E+2   00.00000E+0    00.00000E+0    
-
-+1.000Cs+      +1.000Br-      = CsBr
-      log_k       +0.10             
-      delta_h     +5.912    #kJ/mol 
-#     Enthalpy of formation: -373.497  kJ/mol  
-      -analytic 	11.35738E-1    00.00000E+0    -30.88053E+1   00.00000E+0    00.00000E+0    
-
-+1.000Cs+      +1.000Cl-      = CsCl
-      log_k       -0.09             
-      delta_h     +7.514    #kJ/mol 
-#     Enthalpy of formation: -417.566  kJ/mol  
-      -analytic 	12.26396E-1    00.00000E+0    -39.24836E+1   00.00000E+0    00.00000E+0    
-
-+1.000Cs+      +1.000F-       = CsF
-      log_k       -0.38             
-      delta_h     +2.436    #kJ/mol 
-#     Enthalpy of formation: -590.913  kJ/mol  
-      -analytic 	46.76888E-3    00.00000E+0    -12.72411E+1   00.00000E+0    00.00000E+0    
-
-+1.000Cs+      +1.000I-       = CsI
-      log_k       +1.05             
-      delta_h     -0.071    #kJ/mol 
-#     Enthalpy of formation: -314.850  kJ/mol  
-      -analytic 	10.37561E-1    00.00000E+0    37.08588E-1    00.00000E+0    00.00000E+0    
-
-+1.000Cu+2     +1.000B(OH)4-  = Cu(B(OH)4)+
-      log_k       +7.13             #80BAS
-      -analytic 	71.30000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
-
-+1.000Cu+2     +2.000B(OH)4-  = Cu(B(OH)4)2
-      log_k       +12.45            #80BAS
-      -analytic 	12.45000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
-
-+1.000Cu+2     +3.000B(OH)4-  = Cu(B(OH)4)3-
-      log_k       +15.17            #80BAS
-      -analytic 	15.17000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
-
-+1.000Cu+2     +2.000CO3-2    = Cu(CO3)2-2
-      log_k       +10.30            #07POW/BRO
-      delta_h     +36.616   #kJ/mol 
-#     Enthalpy of formation: -1248.945 kJ/mol  
-      -analytic 	16.71485E+0    00.00000E+0    -19.12587E+2   00.00000E+0    00.00000E+0    
-
-+1.000Cu+      +2.000HS-      = Cu(HS)2-
-      log_k       +17.18            #99MON/SEW
-      delta_h     -78.863   #kJ/mol 
-#     Enthalpy of formation: -40.875   kJ/mol  
-      -analytic 	33.63795E-1    00.00000E+0    41.19301E+2    00.00000E+0    00.00000E+0    
-
-+1.000Cu+2     -1.000H+       +1.000H2O      = Cu(OH)+
-      log_k       -7.97             #97PLY/WAN
-      delta_h     +36.000   #kJ/mol 76ARE/CAL in 97PLY/WAN
-#     Enthalpy of formation: -184.930  kJ/mol  
-      -analytic 	-16.63071E-1   00.00000E+0    -18.80411E+2   00.00000E+0    00.00000E+0    
-
-+1.000Cu+2     -2.000H+       +2.000H2O      = Cu(OH)2
-      log_k       -16.23            #97PLY/WAN
-      delta_h     +92.820   #kJ/mol 76ARE/CAL in 97PLY/WAN
-#     Enthalpy of formation: -413.940  kJ/mol  
-      -analytic 	31.36597E-3    00.00000E+0    -48.48326E+2   00.00000E+0    00.00000E+0    
-
-+1.000Cu+      -2.000H+       +2.000H2O      = Cu(OH)2-
-      log_k       -18.20            #11PAL
-      delta_h     +57.672   #kJ/mol 
-#     Enthalpy of formation: -443.399  kJ/mol  
-      -analytic 	-80.96299E-1   00.00000E+0    -30.12418E+2   00.00000E+0    00.00000E+0    
-
-+1.000Cu+2     -3.000H+       +3.000H2O      = Cu(OH)3-
-      log_k       -26.63            #36DOW/JOH in 97PLY/WAN
-      delta_h     +114.482  #kJ/mol 
-#     Enthalpy of formation: -678.107  kJ/mol  
-      -analytic 	-65.73615E-1   00.00000E+0    -59.79811E+2   00.00000E+0    00.00000E+0    
-
-+1.000Cu+2     -4.000H+       +4.000H2O      = Cu(OH)4-2
-      log_k       -39.73            #36DOW/JOH, 67AKH in 97PLY/WAN
-      -analytic 	-39.73000E+0   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
-
-+1.000Cu+2     +1.000SeO4-2   = Cu(SeO4)
-      log_k       +2.20             #Upper value suggested in 05OLI/NOL
-      -analytic 	22.00000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
-
-+2.000Cu+2     -1.000H+       +1.000H2O      = Cu2(OH)+3
-      log_k       -6.71             #97PLY/WAN
-      delta_h     +46.100   #kJ/mol 97ROB/STE
-#     Enthalpy of formation: -109.930  kJ/mol  
-      -analytic 	13.66373E-1    00.00000E+0    -24.07971E+2   00.00000E+0    00.00000E+0    
-
-+2.000Cu+2     -2.000H+       +2.000H2O      = Cu2(OH)2+2
-      log_k       -10.55            #97PLY/WAN
-      delta_h     +75.400   #kJ/mol 97PLY/WAN
-#     Enthalpy of formation: -366.460  kJ/mol  
-      -analytic 	26.59513E-1    00.00000E+0    -39.38416E+2   00.00000E+0    00.00000E+0    
-
-+2.000Cu+      +4.000Cl-      = Cu2Cl4-2
-      log_k       +10.55            #80FRIN in 00PUI/TAX
-      delta_h     -54.860   #kJ/mol 00PUI/TAX
-#     Enthalpy of formation: -582.002  kJ/mol  
-      -analytic 	93.89406E-2    00.00000E+0    28.65537E+2    00.00000E+0    00.00000E+0    
-
-+2.000Cu+      -1.000H+       +3.000HS-      = Cu2S(HS)2-2
-      log_k       +29.87            #99MON/SEW
-      delta_h     -314.862  #kJ/mol 
-#     Enthalpy of formation: -222.586  kJ/mol  
-      -analytic 	-25.29145E+0   00.00000E+0    16.44639E+3    00.00000E+0    00.00000E+0    
-
-+3.000Cu+2     -4.000H+       +4.000H2O      = Cu3(OH)4+2
-      log_k       -20.94            #76ARE/CAL in 97PLY/WAN
-      delta_h     +110.000  #kJ/mol 76ARE/CAL in 97PLY/WAN
-#     Enthalpy of formation: -838.620  kJ/mol  
-      -analytic 	-16.68827E-1   00.00000E+0    -57.45700E+2   00.00000E+0    00.00000E+0    
-
-+3.000Cu+      +6.000Cl-      = Cu3Cl6-3
-      log_k       +15.99            #80FRI in 00PUI/TAX
-      delta_h     +124.510  #kJ/mol 00PUI/TAX
-#     Enthalpy of formation: -666.203  kJ/mol  
-      -analytic 	37.80322E+0    00.00000E+0    -65.03610E+2   00.00000E+0    00.00000E+0    
-
-+1.000Cu+      +1.000Cl-      = CuCl
-      log_k       +3.30             #98XIA/GAM
-      delta_h     +3.763    #kJ/mol 
-#     Enthalpy of formation: -92.728   kJ/mol  
-      -analytic 	39.59249E-1    00.00000E+0    -19.65552E+1   00.00000E+0    00.00000E+0    
-
-+1.000Cu+2     +1.000Cl-      = CuCl+
-      log_k       +0.64             #97WAN/ZHA
-      delta_h     +8.700    #kJ/mol 97WAN/ZHA
-#     Enthalpy of formation: -93.480   kJ/mol  
-      -analytic 	21.64175E-1    00.00000E+0    -45.44326E+1   00.00000E+0    00.00000E+0    
-
-+1.000Cu+2     +2.000Cl-      = CuCl2
-      log_k       +0.60             #97WAN/ZHA
-      delta_h     +23.000   #kJ/mol 97WAN/ZHA
-#     Enthalpy of formation: -246.260  kJ/mol  
-      -analytic 	46.29427E-1    00.00000E+0    -12.01374E+2   00.00000E+0    00.00000E+0    
-
-+1.000Cu+      +2.000Cl-      = CuCl2-
-      log_k       +5.68             #97WAN/ZHA
-      delta_h     -14.250   #kJ/mol 84FRI in 97WAN/ZHA
-#     Enthalpy of formation: -277.821  kJ/mol  
-      -analytic 	31.83507E-1    00.00000E+0    74.43293E+1    00.00000E+0    00.00000E+0    
-
-+1.000Cu+2     +3.000Cl-      = CuCl3-
-      log_k       -1.28             #97WAN/ZHA
-      delta_h     +22.200   #kJ/mol 97WAN/ZHA
-#     Enthalpy of formation: -414.140  kJ/mol  
-      -analytic 	26.09273E-1    00.00000E+0    -11.59587E+2   00.00000E+0    00.00000E+0    
-
-+1.000Cu+      +3.000Cl-      = CuCl3-2
-      log_k       +5.03             #97WAN/ZHA
-      delta_h     -27.330   #kJ/mol 97WAN/ZHA
-#     Enthalpy of formation: -457.981  kJ/mol  
-      -analytic 	24.19895E-2    00.00000E+0    14.27545E+2    00.00000E+0    00.00000E+0    
-
-+1.000Cu+2     +4.000Cl-      = CuCl4-2
-      log_k       -3.98             #97WAN/ZHA
-      delta_h     +28.000   #kJ/mol 97WAN/ZHA
-#     Enthalpy of formation: -575.420  kJ/mol  
-      -analytic 	92.53894E-2    00.00000E+0    -14.62542E+2   00.00000E+0    00.00000E+0    
-
-+1.000Cu+2     +1.000CO3-2    = CuCO3
-      log_k       +6.75             #07POW/BRO
-      delta_h     +10.400   #kJ/mol 89SOL/BYR
-#     Enthalpy of formation: -599.930  kJ/mol  
-      -analytic 	85.72002E-1    00.00000E+0    -54.32298E+1   00.00000E+0    00.00000E+0    
-
-+1.000Cu+2     +1.000H+       +1.000CO3-2    = CuHCO3+
-      log_k       +12.17            #07POW/BRO
-      delta_h     -5.841    #kJ/mol 
-#     Enthalpy of formation: -616.172  kJ/mol  
-      -analytic 	11.14670E+0    00.00000E+0    30.50967E+1    00.00000E+0    00.00000E+0    
-
-+1.000Cu+      +1.000HS-      = CuHS
-      log_k       +13.00            #99MON/SEW
-      delta_h     -44.866   #kJ/mol 
-#     Enthalpy of formation: +9.422    kJ/mol  
-      -analytic 	51.39814E-1    00.00000E+0    23.43514E+2    00.00000E+0    00.00000E+0    
-
-+1.000Cu+      -1.000H+       +1.000H2O      = CuOH
-      log_k       -7.68             #11PAL
-      -analytic 	-76.80000E-1   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
-
-+1.000Cu+      +1.000S2O3-2   = CuS2O3-
-      log_k       +10.13            
-      delta_h     -51.130   #kJ/mol 
-#     Enthalpy of formation: -632.828  kJ/mol  
-      -analytic 	11.72409E-1    00.00000E+0    26.70706E+2    00.00000E+0    00.00000E+0    
-
-+1.000Cu+2     +1.000SO4-2    = CuSO4
-      log_k       +2.31             
-      delta_h     +5.102    #kJ/mol 
-#     Enthalpy of formation: -839.338  kJ/mol  
-      -analytic 	32.03832E-1    00.00000E+0    -26.64960E+1   00.00000E+0    00.00000E+0    
-
-+1.000Eu+3     +1.000Acetate- = Eu(Acetate)+2
-      log_k       +2.90             #12GRI/GAR2
-      -analytic 	29.00000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
-
-+1.000Eu+3     +2.000Acetate- = Eu(Acetate)2+
-      log_k       +4.80             #12GRI/GAR2
-      -analytic 	48.00000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
-
-+1.000Eu+3     +3.000Acetate- = Eu(Acetate)3
-      log_k       +5.60             #12GRI/GAR2
-      -analytic 	56.00000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
-
-+1.000Eu+3     +1.000Cit-3    = Eu(Cit)
-      log_k       +8.55             #Analogy with Am
-      -analytic 	85.50000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
-
-+1.000Eu+3     +2.000Cit-3    = Eu(Cit)2-3
-      log_k       +13.90            #Analogy with Am
-      -analytic 	13.90000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
-
-+1.000Eu+3     +1.000CO3-2    = Eu(CO3)+
-      log_k       +7.90             #95SPA/BRU
-      delta_h     +26.150   #kJ/mol 
-#     Enthalpy of formation: -1254.406 kJ/mol  
-      -analytic 	12.48128E+0    00.00000E+0    -13.65910E+2   00.00000E+0    00.00000E+0    
-
-+1.000Eu+3     +2.000CO3-2    = Eu(CO3)2-
-      log_k       +12.90            #95SPA/BRU
-      -analytic 	12.90000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
-
-+1.000Eu+3     +3.000CO3-2    = Eu(CO3)3-3
-      log_k       +14.80            #05VER/VIT2
-      -analytic 	14.80000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
-
-+1.000Eu+3     +1.000Edta-4   = Eu(Edta)-
-      log_k       +19.67            #Analoly with Am(Edta)-
-      -analytic 	19.67000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
-
-+1.000Eu+3     +1.000H2(PO4)- = Eu(H2PO4)+2
-      log_k       +2.40             #95SPA/BRU
-      -analytic 	24.00000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
-
-+1.000Eu+3     +1.000H+       +1.000Cit-3    = Eu(HCit)+
-      log_k       +12.86            #Analogy with Am
-      -analytic 	12.86000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
-
-+1.000Eu+3     +2.000H+       +2.000Cit-3    = Eu(HCit)2-
-      log_k       +23.52            #Analogy with Am
-      -analytic 	23.52000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
-
-+1.000Eu+3     +1.000H+       +1.000CO3-2    = Eu(HCO3)+2
-      log_k       +12.43            #95SPA/BRU
-      -analytic 	12.43000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
-
-+1.000Eu+3     +1.000H+       +1.000Edta-4   = Eu(HEdta)
-      log_k       +21.84            #Analogy with Am(HEdta)
-      -analytic 	21.84000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
-
-+1.000Eu+3     -1.000H+       +1.000H2(PO4)- = Eu(HPO4)+
-      log_k       -1.51             #95SPA/BRU
-      -analytic 	-15.10000E-1   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
-
-+1.000Eu+3     -2.000H+       +2.000H2(PO4)- = Eu(HPO4)2-
-      log_k       -4.82             #95SPA/BRU
-      -analytic 	-48.20000E-1   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
-
-+1.000Eu+3     +1.000Malonate-2 = Eu(Malonate)+
-      log_k       +5.43             #13GRI/CAM
-      -analytic 	54.30000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
-
-+1.000Eu+3     +2.000Malonate-2 = Eu(Malonate)2-
-      log_k       +7.78             #13GRI/CAM
-      -analytic 	77.80000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
-
-+1.000Eu+3     +1.000NO3-     = Eu(NO3)+2
-      log_k       +1.21             #09RAO/TIA1 (Calculated usig SIT)
-      -analytic 	12.10000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
-
-+1.000Eu+3     +1.000Nta-3    = Eu(Nta)
-      log_k       +13.00            #Analogy with Am(Nta)(aq)
-      -analytic 	13.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
-
-+1.000Eu+3     -1.000H+       +1.000H2O      = Eu(OH)+2
-      log_k       -7.80             #95SPA/BRU
-      delta_h     +51.104   #kJ/mol 
-#     Enthalpy of formation: -840.051  kJ/mol  
-      -analytic 	11.53036E-1    00.00000E+0    -26.69348E+2   00.00000E+0    00.00000E+0    
-
-+1.000Eu+3     -2.000H+       +1.000HGlu-    +2.000H2O      = Eu(OH)2(HGlu)
-      log_k       -10.97            #Analogy with Pu(OH)2(HIsa)(aq)
-      -analytic 	-10.97000E+0   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
-
-+1.000Eu+3     -2.000H+       +1.000HIsa-    +2.000H2O      = Eu(OH)2(HIsa)
-      log_k       -10.97            #Analogy with Pu(OH)2(HIsa)(aq)
-      -analytic 	-10.97000E+0   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
-
-+1.000Eu+3     -2.000H+       +2.000H2O      = Eu(OH)2+
-      log_k       -15.70            #07NEC/ALT2
-      delta_h     +104.240  #kJ/mol 
-#     Enthalpy of formation: -1072.744 kJ/mol  
-      -analytic 	25.62064E-1    00.00000E+0    -54.44834E+2   00.00000E+0    00.00000E+0    
-
-+1.000Eu+3     -3.000H+       +3.000H2O      = Eu(OH)3
-      log_k       -26.20            #07NEC/ALT2
-      delta_h     +162.995  #kJ/mol 
-#     Enthalpy of formation: -1299.819 kJ/mol  
-      -analytic 	23.55498E-1    00.00000E+0    -85.13822E+2   00.00000E+0    00.00000E+0    
-
-+1.000Eu+3     -4.000H+       +4.000H2O      = Eu(OH)4-
-      log_k       -40.70            #07NEC/ALT2
-      delta_h     +235.317  #kJ/mol 
-#     Enthalpy of formation: -1513.326 kJ/mol  
-      -analytic 	52.57687E-2    00.00000E+0    -12.29146E+3   00.00000E+0    00.00000E+0    
-
-+1.000Eu+3     +1.000Ox-2     = Eu(Ox)+
-      log_k       +6.55             #Richard et al. 2011. Extrapolation to I=0 from various data, specially using the constant reported in 01SCH/BYR
-      -analytic 	65.50000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
-
-+1.000Eu+3     +2.000Ox-2     = Eu(Ox)2-
-      log_k       +10.93            # Extrapolation to I=0 from various data, specially using the constant reported in 01SCH/BYR
-      -analytic 	10.93000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
-
-+1.000Eu+3     +3.000Ox-2     = Eu(Ox)3-3
-      log_k       +12.48            #Richard et al. 2011. Extrapolation to I=0 from various data, specially using the constant reported in 01SCH/BYR
-      -analytic 	12.48000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
-
-+1.000Eu+3     +1.000Phthalat-2 = Eu(Phthalat)+
-      log_k       +4.96             #11GRI/COL2
-      -analytic 	49.60000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
-
-+1.000Eu+3     +2.000Phthalat-2 = Eu(Phthalat)2-
-      log_k       +7.34             #11GRI/COL2
-      -analytic 	73.40000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
-
-+1.000Eu+3     -2.000H+       +1.000H2(PO4)- = Eu(PO4)
-      log_k       -7.36             #95SPA/BRU
-      -analytic 	-73.60000E-1   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
-
-+1.000Eu+3     -4.000H+       +2.000H2(PO4)- = Eu(PO4)2-3
-      log_k       -18.46            #95SPA/BRU
-      -analytic 	-18.46000E+0   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
-
-+1.000Eu+3     +1.000SO4-2    = Eu(SO4)+
-      log_k       +3.50             #95SPA/BRU
-      delta_h     +15.577   #kJ/mol 
-#     Enthalpy of formation: -1499.088 kJ/mol  
-      -analytic 	62.28973E-1    00.00000E+0    -81.36434E+1   00.00000E+0    00.00000E+0    
-
-+1.000Eu+3     +2.000SO4-2    = Eu(SO4)2-
-      log_k       +5.20             #95SPA/BRU
-      delta_h     +23.017   #kJ/mol 
-#     Enthalpy of formation: -2400.987 kJ/mol  
-      -analytic 	92.32405E-1    00.00000E+0    -12.02262E+2   00.00000E+0    00.00000E+0    
-
-+1.000Eu+3     +1.000Succinat-2 = Eu(Succinat)+
-      log_k       +4.36             #13GRI/CAM
-      -analytic 	43.60000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
-
-+1.000Eu+3     +2.000Succinat-2 = Eu(Succinat)2-
-      log_k       +6.50             #13GRI/CAM
-      -analytic 	65.00000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
-
-+1.000Eu+3     +1.000Br-      = EuBr+2
-      log_k       +0.25             #95SPA/BRU
-      delta_h     +1.397    #kJ/mol 
-#     Enthalpy of formation: -725.337  kJ/mol  
-      -analytic 	49.47439E-2    00.00000E+0    -72.97039E+0   00.00000E+0    00.00000E+0    
-
-+1.000Eu+3     +2.000Br-      = EuBr2+
-      log_k       -0.09             #95SPA/BRU
-      delta_h     +7.625    #kJ/mol 
-#     Enthalpy of formation: -840.520  kJ/mol  
-      -analytic 	12.45843E-1    00.00000E+0    -39.82815E+1   00.00000E+0    00.00000E+0    
-
-+1.000Eu+3     +1.000Cl-      = EuCl+2
-      log_k       +0.76             #Original data 01LUO/BYR and 04LUO/BYR
-      delta_h     +19.940   #kJ/mol 00YEH
-#     Enthalpy of formation: -752.465  kJ/mol  
-      -analytic 	42.53338E-1    00.00000E+0    -10.41539E+2   00.00000E+0    00.00000E+0    
-
-+1.000Eu+3     +2.000Cl-      = EuCl2+
-      log_k       -0.05             #95SPA/BRU
-      delta_h     +22.870   #kJ/mol 
-#     Enthalpy of formation: -916.614  kJ/mol  
-      -analytic 	39.56652E-1    00.00000E+0    -11.94583E+2   00.00000E+0    00.00000E+0    
-
-+1.000Eu+3     +1.000F-       = EuF+2
-      log_k       +4.33             #07LUO/BYR
-      delta_h     +8.190    #kJ/mol 04LUO/MIL
-#     Enthalpy of formation: -932.485  kJ/mol  
-      -analytic 	57.64826E-1    00.00000E+0    -42.77935E+1   00.00000E+0    00.00000E+0    
-
-+1.000Eu+3     +2.000F-       = EuF2+
-      log_k       +6.55             #Original data from 99SCH/BYR and 04LUO/BYR
-      delta_h     +18.580   #kJ/mol 04LUO/MIL
-#     Enthalpy of formation: -1257.445 kJ/mol  
-      -analytic 	98.05076E-1    00.00000E+0    -97.05010E+1   00.00000E+0    00.00000E+0    
-
-+1.000Eu+3     +3.000F-       = EuF3
-      log_k       +10.60            #95SPA/BRU
-      delta_h     +27.850   #kJ/mol 
-#     Enthalpy of formation: -1583.524 kJ/mol  
-      -analytic 	15.47911E+0    00.00000E+0    -14.54707E+2   00.00000E+0    00.00000E+0    
-
-+1.000Eu+3     -1.000H+       +1.000H4(SiO4) = EuSiO(OH)3+2
-      log_k       -2.62             #Original data 07THA/SIN and 96JEN/CHO1
-      -analytic 	-26.20000E-1   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
-
-+1.000Fe+3     +1.000B(OH)4-  = Fe(B(OH)4)+2
-      log_k       +8.58             #80BAS
-      -analytic 	85.80000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
-
-+1.000Fe+3     +2.000B(OH)4-  = Fe(B(OH)4)2+
-      log_k       +15.54            #80BAS
-      -analytic 	15.54000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
-
-+1.000Fe+3     +1.000Cit-3    = Fe(Cit)
-      log_k       +12.65            #95AKR/BOU
-      -analytic 	12.65000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
-
-+1.000Fe+2     +1.000Cit-3    = Fe(Cit)-
-      log_k       +6.10             #95AKR/BOU
-      -analytic 	61.00000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
-
-+1.000Fe+3     -1.000H+       +1.000Cit-3    +1.000H2O      = Fe(Cit)(OH)-
-      log_k       +10.33            #95AKR/BOU
-      -analytic 	10.33000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
-
-+1.000Fe+3     +2.000Cit-3    = Fe(Cit)2-3
-      log_k       +18.15            #95AKR/BOU
-      -analytic 	18.15000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
-
-+1.000Fe+2     +2.000CO3-2    = Fe(CO3)2-2
-      log_k       +7.04             #13LEM/BER
-      delta_h     +58.257   #kJ/mol 
-#     Enthalpy of formation: -1382.499 kJ/mol  
-      -analytic 	17.24619E+0    00.00000E+0    -30.42975E+2   00.00000E+0    00.00000E+0    
-
-+1.000Fe+3     +3.000CO3-2    = Fe(CO3)3-3
-      log_k       +24.00            #05GRI in 13LEM/BER
-      -analytic 	24.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
-
-+1.000Fe+3     +1.000Edta-4   = Fe(Edta)-
-      log_k       +27.70            #95AKR/BOU
-      -analytic 	27.70000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
-
-+1.000Fe+2     +1.000Edta-4   = Fe(Edta)-2
-      log_k       +16.02            #95AKR/BOU
-      -analytic 	16.02000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
-
-+1.000Fe+2     +2.000H+       +1.000Cit-3    = Fe(H2Cit)+
-      log_k       +13.64            #91DUF/JOH
-      -analytic 	13.64000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
-
-+1.000Fe+3     +2.000H+       +1.000Cit-3    = Fe(H2Cit)+2
-      log_k       +14.13            #82NAM/PAL
-      -analytic 	14.13000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
-
-+1.000Fe+2     +1.000H2(PO4)- = Fe(H2PO4)+
-      log_k       +2.70             #20LEM/PAL
-      -analytic 	27.00000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
-
-+1.000Fe+3     +1.000H2(PO4)- = Fe(H2PO4)+2
-      log_k       +5.43             #Recalculated from 72NRIa in 20LEM/PAL
-      -analytic 	54.30000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
-
-+1.000Fe+3     -1.000H+       +1.000H4(SiO4) = Fe(H3SiO4)+2
-      log_k       +0.36             #88CHA/NEW
-      -analytic 	36.00000E-2    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
-
-+1.000Fe+2     +1.000H+       +1.000Cit-3    = Fe(HCit)
-      log_k       +10.02            #95AKR/BOU
-      -analytic 	10.02000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
-
-+1.000Fe+3     +1.000H+       +2.000Cit-3    = Fe(HCit)(Cit)-2
-      log_k       +19.30            #95AKR/BOU
-      -analytic 	19.30000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
-
-+1.000Fe+3     +1.000H+       +1.000Cit-3    = Fe(HCit)+
-      log_k       +13.56            #95AKR/BOU
-      -analytic 	13.56000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
-
-+1.000Fe+3     +2.000H+       +2.000Cit-3    = Fe(HCit)2-
-      log_k       +24.92            #95AKR/BOU
-      -analytic 	24.92000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
-
-+1.000Fe+3     +1.000H+       +1.000Edta-4   = Fe(HEdta)
-      log_k       +29.20            #95AKR/BOU
-      -analytic 	29.20000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
-
-+1.000Fe+2     +1.000H+       +1.000Edta-4   = Fe(HEdta)-
-      log_k       +18.30            #95AKR/BOU
-      -analytic 	18.30000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
-
-+1.000Fe+2     +1.000H+       +1.000Nta-3    = Fe(HNta)
-      log_k       +12.30            #95AKR/BOU
-      -analytic 	12.30000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
-
-+1.000Fe+3     +1.000H+       +1.000Ox-2     = Fe(HOx)+2
-      log_k       +9.30             #95AKR/BOU
-      -analytic 	93.00000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
-
-+1.000Fe+2     -1.000H+       +1.000H2(PO4)- = Fe(HPO4)
-      log_k       -3.61             #USGS original
-      -analytic 	-36.10000E-1   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
-
-+1.000Fe+2     +1.000HS-      = Fe(HS)+
-      log_k       +4.34             #04CHI
-      -analytic 	43.40000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
-
-+1.000Fe+2     +2.000HS-      = Fe(HS)2
-      log_k       +6.45             #04CHI
-      -analytic 	64.50000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
-
-+1.000Fe+3     +1.000H+       +1.000SeO3-2   = Fe(HSeO3)+2
-      log_k       +12.35            #01SEB/POT2
-      -analytic 	12.35000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
-
-+1.000Fe+2     +1.000NH3      = Fe(NH3)+2
-      log_k       +1.30             #82SCH
-      -analytic 	13.00000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
-
-+1.000Fe+2     +2.000NH3      = Fe(NH3)2+2
-      log_k       +2.10             #82SCH
-      -analytic 	21.00000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
-
-+1.000Fe+2     +4.000NH3      = Fe(NH3)4+2
-      log_k       +3.60             #82SCH
-      -analytic 	36.00000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
-
-+1.000Fe+3     +1.000NO3-     = Fe(NO3)+2
-      log_k       +0.95             #HATCHES 8.0 1996
-      -analytic 	95.00000E-2    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
-
-+1.000Fe+3     +1.000Nta-3    = Fe(Nta)
-      log_k       +18.60            #95AKR/BOU
-      -analytic 	18.60000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
-
-+1.000Fe+2     +1.000Nta-3    = Fe(Nta)-
-      log_k       +10.60            #95AKR/BOU
-      -analytic 	10.60000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
-
-+1.000Fe+3     +2.000Nta-3    = Fe(Nta)2-3
-      log_k       +27.00            #95AKR/BOU
-      -analytic 	27.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
-
-+1.000Fe+2     +2.000Nta-3    = Fe(Nta)2-4
-      log_k       +13.50            #95AKR/BOU
-      -analytic 	13.50000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
-
-+1.000Fe+2     -1.000H+       +1.000Cit-3    +1.000H2O      = Fe(OH)(Cit)-2
-      log_k       -0.86             #91DUF/JOH
-      -analytic 	-86.00000E-2   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
-
-+1.000Fe+3     -1.000H+       +1.000Edta-4   +1.000H2O      = Fe(OH)(Edta)-2
-      log_k       +20.84            #95AKR/BOU
-      -analytic 	20.84000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
-
-+1.000Fe+2     -1.000H+       +1.000Edta-4   +1.000H2O      = Fe(OH)(Edta)-3
-      log_k       +6.40             #95AKR/BOU
-      -analytic 	64.00000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
-
-+1.000Fe+3     -1.000H+       +1.000Nta-3    +1.000H2O      = Fe(OH)(Nta)-
-      log_k       +14.60            #95AKR/BOU
-      -analytic 	14.60000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
-
-+1.000Fe+2     -1.000H+       +1.000Nta-3    +1.000H2O      = Fe(OH)(Nta)-2
-      log_k       -0.12             #95AKR/BOU
-      -analytic 	-12.00000E-2   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
-
-+1.000Fe+2     -1.000H+       +1.000H2O      = Fe(OH)+
-      log_k       -9.25             #21RIB/BEG
-      delta_h     +40.921   #kJ/mol 21RIB/BEG
-#     Enthalpy of formation: -335.204  kJ/mol  
-      -analytic 	-20.80949E-1   00.00000E+0    -21.37453E+2   00.00000E+0    00.00000E+0    
-
-+1.000Fe+3     -1.000H+       +1.000H2O      = Fe(OH)+2
-      log_k       -2.15             #13LEM/BER
-      delta_h     +38.800   #kJ/mol 13LEM/BER
-#     Enthalpy of formation: -297.086  kJ/mol  
-      -analytic 	46.47468E-1    00.00000E+0    -20.26665E+2   00.00000E+0    00.00000E+0    
-
-+1.000Fe+2     -2.000H+       +2.000H2O      = Fe(OH)2
-      log_k       -20.84            #21RIB/BEG
-      delta_h     +114.131  #kJ/mol 21RIB/BEG
-#     Enthalpy of formation: -547.824  kJ/mol  
-      -analytic 	-84.51071E-2   00.00000E+0    -59.61477E+2   00.00000E+0    00.00000E+0    
-
-+1.000Fe+3     -2.000H+       +1.000Cit-3    +2.000H2O      = Fe(OH)2(Cit)-2
-      log_k       +2.90             #95AKR/BOU
-      -analytic 	29.00000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
-
-+1.000Fe+3     -2.000H+       +1.000Edta-4   +2.000H2O      = Fe(OH)2(Edta)-3
-      log_k       +10.06            #95AKR/BOU
-      -analytic 	10.06000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
-
-+1.000Fe+2     -2.000H+       +1.000Edta-4   +2.000H2O      = Fe(OH)2(Edta)-4
-      log_k       -4.40             #95AKR/BOU
-      -analytic 	-44.00000E-1   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
-
-+1.000Fe+3     -2.000H+       +1.000Nta-3    +2.000H2O      = Fe(OH)2(Nta)-2
-      log_k       +6.00             #95AKR/BOU
-      -analytic 	60.00000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
-
-+1.000Fe+3     -2.000H+       +2.000H2O      = Fe(OH)2+
-      log_k       -4.80             #13LEM/BER
-      delta_h     +71.546   #kJ/mol 76BAE/MES in 98CHI
-#     Enthalpy of formation: -550.170  kJ/mol  
-      -analytic 	77.34321E-1    00.00000E+0    -37.37108E+2   00.00000E+0    00.00000E+0    
-
-+1.000Fe+3     -3.000H+       +3.000H2O      = Fe(OH)3
-      log_k       -12.56            #95BOU in 04CHI
-      delta_h     +103.764  #kJ/mol 95BOU in 04CHI
-#     Enthalpy of formation: -803.782  kJ/mol  
-      -analytic 	56.18672E-1    00.00000E+0    -54.19971E+2   00.00000E+0    00.00000E+0    
-
-+1.000Fe+2     -3.000H+       +3.000H2O      = Fe(OH)3-
-      log_k       -33.84            #21RIB/BEG
-      delta_h     +162.231  #kJ/mol 21RIB/BEG
-#     Enthalpy of formation: -785.554  kJ/mol  
-      -analytic 	-54.18349E-1   00.00000E+0    -84.73915E+2   00.00000E+0    00.00000E+0    
-
-+1.000Fe+3     -3.000H+       +1.000Edta-4   +3.000H2O      = Fe(OH)3(Edta)-4
-      log_k       -2.24             #51SCH/HEL
-      -analytic 	-22.40000E-1   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
-
-+1.000Fe+3     -4.000H+       +4.000H2O      = Fe(OH)4-
-      log_k       -21.60            #76BAE/MES in 04CHI
-      delta_h     +133.471  #kJ/mol 95BOU in 04CHI
-#     Enthalpy of formation: -1059.905 kJ/mol  
-      -analytic 	17.83115E-1    00.00000E+0    -69.71676E+2   00.00000E+0    00.00000E+0    
-
-+1.000Fe+2     -4.000H+       +4.000H2O      = Fe(OH)4-2
-      log_k       -46.32            #21RIB/BEG from 56GAY/WOO
-      delta_h     +160.750  #kJ/mol 
-#     Enthalpy of formation: -1072.864 kJ/mol  
-      -analytic 	-18.15781E+0   00.00000E+0    -83.96557E+2   00.00000E+0    00.00000E+0    
-
-+1.000Fe+3     -1.000H+       +1.000CO3-2    +1.000H2O      = Fe(OH)CO3
-      log_k       +10.70            #05GRI
-      -analytic 	10.70000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
-
-+1.000Fe+2     +1.000Ox-2     = Fe(Ox)
-      log_k       +4.10             #95AKR/BOU
-      -analytic 	41.00000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
-
-+1.000Fe+3     +1.000Ox-2     = Fe(Ox)+
-      log_k       +9.53             #95AKR/BOU
-      -analytic 	95.30000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
-
-+1.000Fe+3     +2.000Ox-2     = Fe(Ox)2-
-      log_k       +15.75            #95AKR/BOU
-      -analytic 	15.75000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
-
-+1.000Fe+2     +2.000Ox-2     = Fe(Ox)2-2
-      log_k       +6.20             #95AKR/BOU
-      -analytic 	62.00000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
-
-+1.000Fe+3     +3.000Ox-2     = Fe(Ox)3-3
-      log_k       +20.20            #95AKR/BOU
-      -analytic 	20.20000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
-
-+1.000Fe+2     +3.000Ox-2     = Fe(Ox)3-4
-      log_k       +5.22             #95AKR/BOU
-      -analytic 	52.20000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
-
-+1.000Fe+3     -2.000H+       +1.000H2(PO4)- = Fe(PO4)
-      log_k       +3.44             #Recalculated from 07IUL/CIA in 20LEM/PAL
-      -analytic 	34.40000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
-
-+1.000Fe+3     +1.000SeO3-2   = Fe(SeO3)+
-      log_k       +11.15            #05OLI/NOL
-      -analytic 	11.15000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
-
-+1.000Fe+2     +1.000SeO4-2   = Fe(SeO4)
-      log_k       +2.71             #01SEB/POT2
-      delta_h     -12.425   #kJ/mol 
-#     Enthalpy of formation: -706.220  kJ/mol  
-      -analytic 	53.32334E-2    00.00000E+0    64.90029E+1    00.00000E+0    00.00000E+0    
-
-+1.000Fe+2     +1.000SO4-2    = Fe(SO4)
-      log_k       +2.44             #13LEM/BER
-      delta_h     +8.400    #kJ/mol 13LEM/BER
-#     Enthalpy of formation: -991.235  kJ/mol  
-      -analytic 	39.11617E-1    00.00000E+0    -43.87626E+1   00.00000E+0    00.00000E+0    
-
-+1.000Fe+3     +1.000SO4-2    = Fe(SO4)+
-      log_k       +4.25             #13LEM/BER
-      delta_h     +26.000   #kJ/mol Suggested but not selected 13LEM/BER
-#     Enthalpy of formation: -933.396  kJ/mol  
-      -analytic 	88.05004E-1    00.00000E+0    -13.58075E+2   00.00000E+0    00.00000E+0    
-
-+1.000Fe+3     +2.000SO4-2    = Fe(SO4)2-
-      log_k       +6.22             #91PEA/BER in 98CHI
-      -analytic 	62.20000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
-
-+2.000Fe+3     -2.000H+       +2.000Cit-3    +2.000H2O      = Fe2(Cit)2(OH)2-2
-      log_k       +17.00            #95AKR/BOU
-      -analytic 	17.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
-
-+2.000Fe+3     -2.000H+       +2.000Edta-4   +2.000H2O      = Fe2(OH)2(Edta)2-4
-      log_k       +40.00            #95AKR/BOU
-      -analytic 	40.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
-
-+2.000Fe+3     -2.000H+       +2.000H2O      = Fe2(OH)2+4
-      log_k       -2.82             #13LEM/BER
-      delta_h     +44.000   #kJ/mol 13LEM/BER
-#     Enthalpy of formation: -627.772  kJ/mol  
-      -analytic 	48.88469E-1    00.00000E+0    -22.98280E+2   00.00000E+0    00.00000E+0    
-
-+3.000Fe+3     -4.000H+       +4.000H2O      = Fe3(OH)4+5
-      log_k       -6.30             #76BAE/MES in 98CHI
-      delta_h     +59.831   #kJ/mol 76BAE/MES
-#     Enthalpy of formation: -1233.657 kJ/mol  
-      -analytic 	41.81941E-1    00.00000E+0    -31.25191E+2   00.00000E+0    00.00000E+0    
-
-+1.000Fe+3     +1.000Br-      = FeBr+2
-      log_k       +0.70             #88CHA/NEW
-      -analytic 	70.00000E-2    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
-
-+1.000Fe+3     +2.000Br-      = FeBr2+
-      log_k       +0.90             #96FAL/REA
-      -analytic 	90.00000E-2    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
-
-+1.000Fe+2     +1.000Cl-      = FeCl+
-      log_k       +1.00             #Suggested in 13LEM/BER
-      delta_h     +21.551   #kJ/mol 13LEM/BER
-#     Enthalpy of formation: -235.824  kJ/mol  
-      -analytic 	47.75573E-1    00.00000E+0    -11.25687E+2   00.00000E+0    00.00000E+0    
-
-+1.000Fe+3     +1.000Cl-      = FeCl+2
-      log_k       +1.52             #13LEM/BER
-      delta_h     +22.500   #kJ/mol 13LEM/BER
-#     Enthalpy of formation: -194.636  kJ/mol  
-      -analytic 	54.61831E-1    00.00000E+0    -11.75257E+2   00.00000E+0    00.00000E+0    
-
-+1.000Fe+3     +2.000Cl-      = FeCl2+
-      log_k       +2.22             #13LEM/BER
-      -analytic 	22.20000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
-
-+1.000Fe+3     +3.000Cl-      = FeCl3
-      log_k       +1.02             #13LEM/BER
-      -analytic 	10.20000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
-
-+1.000Fe+3     +4.000Cl-      = FeCl4-
-      log_k       -0.98             #13LEM/BER
-      -analytic 	-98.00000E-2   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
-
-+1.000Fe+2     +1.000CO3-2    = FeCO3
-      log_k       +5.27             #13LEM/BER
-      delta_h     -3.367    #kJ/mol 
-#     Enthalpy of formation: -768.892  kJ/mol  
-      -analytic 	46.80127E-1    00.00000E+0    17.58707E+1    00.00000E+0    00.00000E+0    
-
-+1.000Fe+3     +1.000CrO4-2   = FeCrO4+
-      log_k       +7.80             #96BAR/PAL
-      delta_h     +19.100   #kJ/mol 96BAR/PAL
-#     Enthalpy of formation: -909.956  kJ/mol  
-      -analytic 	11.14618E+0    00.00000E+0    -99.76625E+1   00.00000E+0    00.00000E+0    
-
-+1.000Fe+2     +1.000F-       = FeF+
-      log_k       +1.70             #13LEM/BER
-      -analytic 	17.00000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
-
-+1.000Fe+3     +1.000F-       = FeF+2
-      log_k       +6.09             #20LEM/PAL
-      delta_h     +12.800   #kJ/mol 20LEM/PAL
-#     Enthalpy of formation: -372.606  kJ/mol  
-      -analytic 	83.32464E-1    00.00000E+0    -66.85906E+1   00.00000E+0    00.00000E+0    
-
-+1.000Fe+3     +2.000F-       = FeF2+
-      log_k       +10.41            #Calculated in 20LEM/PAL
-      delta_h     +22.000   #kJ/mol Calculated in 20LEM/PAL
-#     Enthalpy of formation: -698.756  kJ/mol  
-      -analytic 	14.26423E+0    00.00000E+0    -11.49140E+2   00.00000E+0    00.00000E+0    
-
-+1.000Fe+3     +2.000H+       +1.000Pyrophos-4 = FeH2Pyrophos+
-      log_k       +26.00            #88CHA/NEW
-      -analytic 	26.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
-
-+1.000Fe+3     +1.000I-       = FeI+2
-      log_k       +2.10             #96BOU2
-      -analytic 	21.00000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
-
-+1.000Fe+3     +1.000S2O3-2   = FeS2O3+
-      log_k       +3.90             #82SCH
-      -analytic 	39.00000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
-
-+1.000H+       +1.000Adipate-2 = H(Adipate)-
-      log_k       +5.45             #04MAR/SMI
-      -analytic 	54.50000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
-
--2.000H+       +1.000H3(AsO3) = H(AsO3)-2
-      log_k       -23.62            #79IVA/VOR
-      -analytic 	-23.62000E+0   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
-
-+1.000H+       +1.000AsO4-3   = H(AsO4)-2
-      log_k       +11.60            
-      delta_h     -18.200   #kJ/mol 
+      -analytic -41.23547E-1 00E+0 -34.3363E+2 00E+0 00E+0
+
+Cs+ + Br- = CsBr
+      log_k 0.1
+      delta_h 5.912 #kJ/mol
+#     Enthalpy of formation: -373.497  kJ/mol
+      -analytic 11.35738E-1 00E+0 -30.88053E+1 00E+0 00E+0
+
+Cs+ + Cl- = CsCl
+      log_k -0.09
+      delta_h 7.514 #kJ/mol
+#     Enthalpy of formation: -417.566  kJ/mol
+      -analytic 12.26396E-1 00E+0 -39.24836E+1 00E+0 00E+0
+
+Cs+ + F- = CsF
+      log_k -0.38
+      delta_h 2.436 #kJ/mol
+#     Enthalpy of formation: -590.913  kJ/mol
+      -analytic 46.76888E-3 00E+0 -12.72411E+1 00E+0 00E+0
+
+Cs+ + I- = CsI
+      log_k 1.05
+      delta_h -0.071 #kJ/mol
+#     Enthalpy of formation: -314.850  kJ/mol
+      -analytic 10.37561E-1 00E+0 37.08588E-1 00E+0 00E+0
+
+Cu+2 + B(OH)4- = Cu(B(OH)4)+
+      log_k 7.13 #80BAS
+      -analytic 71.3E-1 00E+0 00E+0 00E+0 00E+0
+
+Cu+2 + 2 B(OH)4- = Cu(B(OH)4)2
+      log_k 12.45 #80BAS
+      -analytic 12.45E+0 00E+0 00E+0 00E+0 00E+0
+
+Cu+2 + 3 B(OH)4- = Cu(B(OH)4)3-
+      log_k 15.17 #80BAS
+      -analytic 15.17E+0 00E+0 00E+0 00E+0 00E+0
+
+Cu+2 + 2 CO3-2 = Cu(CO3)2-2
+      log_k 10.3 #07POW/BRO
+      delta_h 36.616 #kJ/mol
+#     Enthalpy of formation: -1248.945 kJ/mol
+      -analytic 16.71485E+0 00E+0 -19.12587E+2 00E+0 00E+0
+
+Cu+ + 2 HS- = Cu(HS)2-
+      log_k 17.18 #99MON/SEW
+      delta_h -78.863 #kJ/mol
+#     Enthalpy of formation: -40.875   kJ/mol
+      -analytic 33.63795E-1 00E+0 41.19301E+2 00E+0 00E+0
+
+Cu+2 - H+ + H2O = Cu(OH)+
+      log_k -7.97 #97PLY/WAN
+      delta_h 36 #kJ/mol 76ARE/CAL in 97PLY/WAN
+#     Enthalpy of formation: -184.930  kJ/mol
+      -analytic -16.63071E-1 00E+0 -18.80411E+2 00E+0 00E+0
+
+Cu+2 - 2 H+ + 2 H2O = Cu(OH)2
+      log_k -16.23 #97PLY/WAN
+      delta_h 92.82 #kJ/mol 76ARE/CAL in 97PLY/WAN
+#     Enthalpy of formation: -413.940  kJ/mol
+      -analytic 31.36597E-3 00E+0 -48.48326E+2 00E+0 00E+0
+
+Cu+ - 2 H+ + 2 H2O = Cu(OH)2-
+      log_k -18.2 #11PAL
+      delta_h 57.672 #kJ/mol
+#     Enthalpy of formation: -443.399  kJ/mol
+      -analytic -80.96299E-1 00E+0 -30.12418E+2 00E+0 00E+0
+
+Cu+2 - 3 H+ + 3 H2O = Cu(OH)3-
+      log_k -26.63 #36DOW/JOH in 97PLY/WAN
+      delta_h 114.482 #kJ/mol
+#     Enthalpy of formation: -678.107  kJ/mol
+      -analytic -65.73615E-1 00E+0 -59.79811E+2 00E+0 00E+0
+
+Cu+2 - 4 H+ + 4 H2O = Cu(OH)4-2
+      log_k -39.73 #36DOW/JOH, 67AKH in 97PLY/WAN
+      -analytic -39.73E+0 00E+0 00E+0 00E+0 00E+0
+
+Cu+2 + SeO4-2 = Cu(SeO4)
+      log_k 2.2 #Upper value suggested in 05OLI/NOL
+      -analytic 22E-1 00E+0 00E+0 00E+0 00E+0
+
+2 Cu+2 - H+ + H2O = Cu2(OH)+3
+      log_k -6.71 #97PLY/WAN
+      delta_h 46.1 #kJ/mol 97ROB/STE
+#     Enthalpy of formation: -109.930  kJ/mol
+      -analytic 13.66373E-1 00E+0 -24.07971E+2 00E+0 00E+0
+
+2 Cu+2 - 2 H+ + 2 H2O = Cu2(OH)2+2
+      log_k -10.55 #97PLY/WAN
+      delta_h 75.4 #kJ/mol 97PLY/WAN
+#     Enthalpy of formation: -366.460  kJ/mol
+      -analytic 26.59513E-1 00E+0 -39.38416E+2 00E+0 00E+0
+
+2 Cu+ + 4 Cl- = Cu2Cl4-2
+      log_k 10.55 #80FRIN in 00PUI/TAX
+      delta_h -54.86 #kJ/mol 00PUI/TAX
+#     Enthalpy of formation: -582.002  kJ/mol
+      -analytic 93.89406E-2 00E+0 28.65537E+2 00E+0 00E+0
+
+2 Cu+ - H+ + 3 HS- = Cu2S(HS)2-2
+      log_k 29.87 #99MON/SEW
+      delta_h -314.862 #kJ/mol
+#     Enthalpy of formation: -222.586  kJ/mol
+      -analytic -25.29145E+0 00E+0 16.44639E+3 00E+0 00E+0
+
+3 Cu+2 - 4 H+ + 4 H2O = Cu3(OH)4+2
+      log_k -20.94 #76ARE/CAL in 97PLY/WAN
+      delta_h 110 #kJ/mol 76ARE/CAL in 97PLY/WAN
+#     Enthalpy of formation: -838.620  kJ/mol
+      -analytic -16.68827E-1 00E+0 -57.457E+2 00E+0 00E+0
+
+3 Cu+ + 6 Cl- = Cu3Cl6-3
+      log_k 15.99 #80FRI in 00PUI/TAX
+      delta_h 124.51 #kJ/mol 00PUI/TAX
+#     Enthalpy of formation: -666.203  kJ/mol
+      -analytic 37.80322E+0 00E+0 -65.0361E+2 00E+0 00E+0
+
+Cu+ + Cl- = CuCl
+      log_k 3.3 #98XIA/GAM
+      delta_h 3.763 #kJ/mol
+#     Enthalpy of formation: -92.728   kJ/mol
+      -analytic 39.59249E-1 00E+0 -19.65552E+1 00E+0 00E+0
+
+Cu+2 + Cl- = CuCl+
+      log_k 0.64 #97WAN/ZHA
+      delta_h 8.7 #kJ/mol 97WAN/ZHA
+#     Enthalpy of formation: -93.480   kJ/mol
+      -analytic 21.64175E-1 00E+0 -45.44326E+1 00E+0 00E+0
+
+Cu+2 + 2 Cl- = CuCl2
+      log_k 0.6 #97WAN/ZHA
+      delta_h 23 #kJ/mol 97WAN/ZHA
+#     Enthalpy of formation: -246.260  kJ/mol
+      -analytic 46.29427E-1 00E+0 -12.01374E+2 00E+0 00E+0
+
+Cu+ + 2 Cl- = CuCl2-
+      log_k 5.68 #97WAN/ZHA
+      delta_h -14.25 #kJ/mol 84FRI in 97WAN/ZHA
+#     Enthalpy of formation: -277.821  kJ/mol
+      -analytic 31.83507E-1 00E+0 74.43293E+1 00E+0 00E+0
+
+Cu+2 + 3 Cl- = CuCl3-
+      log_k -1.28 #97WAN/ZHA
+      delta_h 22.2 #kJ/mol 97WAN/ZHA
+#     Enthalpy of formation: -414.140  kJ/mol
+      -analytic 26.09273E-1 00E+0 -11.59587E+2 00E+0 00E+0
+
+Cu+ + 3 Cl- = CuCl3-2
+      log_k 5.03 #97WAN/ZHA
+      delta_h -27.33 #kJ/mol 97WAN/ZHA
+#     Enthalpy of formation: -457.981  kJ/mol
+      -analytic 24.19895E-2 00E+0 14.27545E+2 00E+0 00E+0
+
+Cu+2 + 4 Cl- = CuCl4-2
+      log_k -3.98 #97WAN/ZHA
+      delta_h 28 #kJ/mol 97WAN/ZHA
+#     Enthalpy of formation: -575.420  kJ/mol
+      -analytic 92.53894E-2 00E+0 -14.62542E+2 00E+0 00E+0
+
+Cu+2 + CO3-2 = CuCO3
+      log_k 6.75 #07POW/BRO
+      delta_h 10.4 #kJ/mol 89SOL/BYR
+#     Enthalpy of formation: -599.930  kJ/mol
+      -analytic 85.72002E-1 00E+0 -54.32298E+1 00E+0 00E+0
+
+Cu+2 + H+ + CO3-2 = CuHCO3+
+      log_k 12.17 #07POW/BRO
+      delta_h -5.841 #kJ/mol
+#     Enthalpy of formation: -616.172  kJ/mol
+      -analytic 11.1467E+0 00E+0 30.50967E+1 00E+0 00E+0
+
+Cu+ + HS- = CuHS
+      log_k 13 #99MON/SEW
+      delta_h -44.866 #kJ/mol
+#     Enthalpy of formation: +9.422    kJ/mol
+      -analytic 51.39814E-1 00E+0 23.43514E+2 00E+0 00E+0
+
+Cu+ - H+ + H2O = CuOH
+      log_k -7.68 #11PAL
+      -analytic -76.8E-1 00E+0 00E+0 00E+0 00E+0
+
+Cu+ + S2O3-2 = CuS2O3-
+      log_k 10.13
+      delta_h -51.13 #kJ/mol
+#     Enthalpy of formation: -632.828  kJ/mol
+      -analytic 11.72409E-1 00E+0 26.70706E+2 00E+0 00E+0
+
+Cu+2 + SO4-2 = CuSO4
+      log_k 2.31
+      delta_h 5.102 #kJ/mol
+#     Enthalpy of formation: -839.338  kJ/mol
+      -analytic 32.03832E-1 00E+0 -26.6496E+1 00E+0 00E+0
+
+Eu+3 + Acetate- = Eu(Acetate)+2
+      log_k 2.9 #12GRI/GAR2
+      -analytic 29E-1 00E+0 00E+0 00E+0 00E+0
+
+Eu+3 + 2 Acetate- = Eu(Acetate)2+
+      log_k 4.8 #12GRI/GAR2
+      -analytic 48E-1 00E+0 00E+0 00E+0 00E+0
+
+Eu+3 + 3 Acetate- = Eu(Acetate)3
+      log_k 5.6 #12GRI/GAR2
+      -analytic 56E-1 00E+0 00E+0 00E+0 00E+0
+
+Eu+3 + Cit-3 = Eu(Cit)
+      log_k 8.55 #Analogy with Am
+      -analytic 85.5E-1 00E+0 00E+0 00E+0 00E+0
+
+Eu+3 + 2 Cit-3 = Eu(Cit)2-3
+      log_k 13.9 #Analogy with Am
+      -analytic 13.9E+0 00E+0 00E+0 00E+0 00E+0
+
+Eu+3 + CO3-2 = Eu(CO3)+
+      log_k 7.9 #95SPA/BRU
+      delta_h 26.15 #kJ/mol
+#     Enthalpy of formation: -1254.406 kJ/mol
+      -analytic 12.48128E+0 00E+0 -13.6591E+2 00E+0 00E+0
+
+Eu+3 + 2 CO3-2 = Eu(CO3)2-
+      log_k 12.9 #95SPA/BRU
+      -analytic 12.9E+0 00E+0 00E+0 00E+0 00E+0
+
+Eu+3 + 3 CO3-2 = Eu(CO3)3-3
+      log_k 14.8 #05VER/VIT2
+      -analytic 14.8E+0 00E+0 00E+0 00E+0 00E+0
+
+Eu+3 + Edta-4 = Eu(Edta)-
+      log_k 19.67 #Analoly with Am(Edta)-
+      -analytic 19.67E+0 00E+0 00E+0 00E+0 00E+0
+
+Eu+3 + H2(PO4)- = Eu(H2PO4)+2
+      log_k 2.4 #95SPA/BRU
+      -analytic 24E-1 00E+0 00E+0 00E+0 00E+0
+
+Eu+3 + H+ + Cit-3 = Eu(HCit)+
+      log_k 12.86 #Analogy with Am
+      -analytic 12.86E+0 00E+0 00E+0 00E+0 00E+0
+
+Eu+3 + 2 H+ + 2 Cit-3 = Eu(HCit)2-
+      log_k 23.52 #Analogy with Am
+      -analytic 23.52E+0 00E+0 00E+0 00E+0 00E+0
+
+Eu+3 + H+ + CO3-2 = Eu(HCO3)+2
+      log_k 12.43 #95SPA/BRU
+      -analytic 12.43E+0 00E+0 00E+0 00E+0 00E+0
+
+Eu+3 + H+ + Edta-4 = Eu(HEdta)
+      log_k 21.84 #Analogy with Am(HEdta)
+      -analytic 21.84E+0 00E+0 00E+0 00E+0 00E+0
+
+Eu+3 - H+ + H2(PO4)- = Eu(HPO4)+
+      log_k -1.51 #95SPA/BRU
+      -analytic -15.1E-1 00E+0 00E+0 00E+0 00E+0
+
+Eu+3 - 2 H+ + 2 H2(PO4)- = Eu(HPO4)2-
+      log_k -4.82 #95SPA/BRU
+      -analytic -48.2E-1 00E+0 00E+0 00E+0 00E+0
+
+Eu+3 + Malonate-2 = Eu(Malonate)+
+      log_k 5.43 #13GRI/CAM
+      -analytic 54.3E-1 00E+0 00E+0 00E+0 00E+0
+
+Eu+3 + 2 Malonate-2 = Eu(Malonate)2-
+      log_k 7.78 #13GRI/CAM
+      -analytic 77.8E-1 00E+0 00E+0 00E+0 00E+0
+
+Eu+3 + NO3- = Eu(NO3)+2
+      log_k 1.21 #09RAO/TIA1 (Calculated usig SIT)
+      -analytic 12.1E-1 00E+0 00E+0 00E+0 00E+0
+
+Eu+3 + Nta-3 = Eu(Nta)
+      log_k 13 #Analogy with Am(Nta)(aq)
+      -analytic 13E+0 00E+0 00E+0 00E+0 00E+0
+
+Eu+3 - H+ + H2O = Eu(OH)+2
+      log_k -7.8 #95SPA/BRU
+      delta_h 51.104 #kJ/mol
+#     Enthalpy of formation: -840.051  kJ/mol
+      -analytic 11.53036E-1 00E+0 -26.69348E+2 00E+0 00E+0
+
+Eu+3 - 2 H+ + HGlu- + 2 H2O = Eu(OH)2(HGlu)
+      log_k -10.97 #Analogy with Pu(OH)2(HIsa)(aq)
+      -analytic -10.97E+0 00E+0 00E+0 00E+0 00E+0
+
+Eu+3 - 2 H+ + HIsa- + 2 H2O = Eu(OH)2(HIsa)
+      log_k -10.97 #Analogy with Pu(OH)2(HIsa)(aq)
+      -analytic -10.97E+0 00E+0 00E+0 00E+0 00E+0
+
+Eu+3 - 2 H+ + 2 H2O = Eu(OH)2+
+      log_k -15.7 #07NEC/ALT2
+      delta_h 104.24 #kJ/mol
+#     Enthalpy of formation: -1072.744 kJ/mol
+      -analytic 25.62064E-1 00E+0 -54.44834E+2 00E+0 00E+0
+
+Eu+3 - 3 H+ + 3 H2O = Eu(OH)3
+      log_k -26.2 #07NEC/ALT2
+      delta_h 162.995 #kJ/mol
+#     Enthalpy of formation: -1299.819 kJ/mol
+      -analytic 23.55498E-1 00E+0 -85.13822E+2 00E+0 00E+0
+
+Eu+3 - 4 H+ + 4 H2O = Eu(OH)4-
+      log_k -40.7 #07NEC/ALT2
+      delta_h 235.317 #kJ/mol
+#     Enthalpy of formation: -1513.326 kJ/mol
+      -analytic 52.57687E-2 00E+0 -12.29146E+3 00E+0 00E+0
+
+Eu+3 + Ox-2 = Eu(Ox)+
+      log_k +6.55 #Richard et al. 2011 Extrapolation to I=0 from various data, specially using the constant reported in 01SCH/BYR
+      -analytic 65.5E-1 00E+0 00E+0 00E+0 00E+0
+
+Eu+3 + 2 Ox-2 = Eu(Ox)2-
+      log_k +10.93 # Extrapolation to I=0 from various data, specially using the constant reported in 01SCH/BYR
+      -analytic 10.93E+0 00E+0 00E+0 00E+0 00E+0
+
+Eu+3 + 3 Ox-2 = Eu(Ox)3-3
+      log_k +12.48 #Richard et al. 2011 Extrapolation to I=0 from various data, specially using the constant reported in 01SCH/BYR
+      -analytic 12.48E+0 00E+0 00E+0 00E+0 00E+0
+
+Eu+3 + Phthalat-2 = Eu(Phthalat)+
+      log_k 4.96 #11GRI/COL2
+      -analytic 49.6E-1 00E+0 00E+0 00E+0 00E+0
+
+Eu+3 + 2 Phthalat-2 = Eu(Phthalat)2-
+      log_k 7.34 #11GRI/COL2
+      -analytic 73.4E-1 00E+0 00E+0 00E+0 00E+0
+
+Eu+3 - 2 H+ + H2(PO4)- = Eu(PO4)
+      log_k -7.36 #95SPA/BRU
+      -analytic -73.6E-1 00E+0 00E+0 00E+0 00E+0
+
+Eu+3 - 4 H+ + 2 H2(PO4)- = Eu(PO4)2-3
+      log_k -18.46 #95SPA/BRU
+      -analytic -18.46E+0 00E+0 00E+0 00E+0 00E+0
+
+Eu+3 + SO4-2 = Eu(SO4)+
+      log_k 3.5 #95SPA/BRU
+      delta_h 15.577 #kJ/mol
+#     Enthalpy of formation: -1499.088 kJ/mol
+      -analytic 62.28973E-1 00E+0 -81.36434E+1 00E+0 00E+0
+
+Eu+3 + 2 SO4-2 = Eu(SO4)2-
+      log_k 5.2 #95SPA/BRU
+      delta_h 23.017 #kJ/mol
+#     Enthalpy of formation: -2400.987 kJ/mol
+      -analytic 92.32405E-1 00E+0 -12.02262E+2 00E+0 00E+0
+
+Eu+3 + Succinat-2 = Eu(Succinat)+
+      log_k 4.36 #13GRI/CAM
+      -analytic 43.6E-1 00E+0 00E+0 00E+0 00E+0
+
+Eu+3 + 2 Succinat-2 = Eu(Succinat)2-
+      log_k 6.5 #13GRI/CAM
+      -analytic 65E-1 00E+0 00E+0 00E+0 00E+0
+
+Eu+3 + Br- = EuBr+2
+      log_k 0.25 #95SPA/BRU
+      delta_h 1.397 #kJ/mol
+#     Enthalpy of formation: -725.337  kJ/mol
+      -analytic 49.47439E-2 00E+0 -72.97039E+0 00E+0 00E+0
+
+Eu+3 + 2 Br- = EuBr2+
+      log_k -0.09 #95SPA/BRU
+      delta_h 7.625 #kJ/mol
+#     Enthalpy of formation: -840.520  kJ/mol
+      -analytic 12.45843E-1 00E+0 -39.82815E+1 00E+0 00E+0
+
+Eu+3 + Cl- = EuCl+2
+      log_k 0.76 #Original data 01LUO/BYR and 04LUO/BYR
+      delta_h 19.94 #kJ/mol 00YEH
+#     Enthalpy of formation: -752.465  kJ/mol
+      -analytic 42.53338E-1 00E+0 -10.41539E+2 00E+0 00E+0
+
+Eu+3 + 2 Cl- = EuCl2+
+      log_k -0.05 #95SPA/BRU
+      delta_h 22.87 #kJ/mol
+#     Enthalpy of formation: -916.614  kJ/mol
+      -analytic 39.56652E-1 00E+0 -11.94583E+2 00E+0 00E+0
+
+Eu+3 + F- = EuF+2
+      log_k 4.33 #07LUO/BYR
+      delta_h 8.19 #kJ/mol 04LUO/MIL
+#     Enthalpy of formation: -932.485  kJ/mol
+      -analytic 57.64826E-1 00E+0 -42.77935E+1 00E+0 00E+0
+
+Eu+3 + 2 F- = EuF2+
+      log_k 6.55 #Original data from 99SCH/BYR and 04LUO/BYR
+      delta_h 18.58 #kJ/mol 04LUO/MIL
+#     Enthalpy of formation: -1257.445 kJ/mol
+      -analytic 98.05076E-1 00E+0 -97.0501E+1 00E+0 00E+0
+
+Eu+3 + 3 F- = EuF3
+      log_k 10.6 #95SPA/BRU
+      delta_h 27.85 #kJ/mol
+#     Enthalpy of formation: -1583.524 kJ/mol
+      -analytic 15.47911E+0 00E+0 -14.54707E+2 00E+0 00E+0
+
+Eu+3 - H+ + H4(SiO4) = EuSiO(OH)3+2
+      log_k -2.62 #Original data 07THA/SIN and 96JEN/CHO1
+      -analytic -26.2E-1 00E+0 00E+0 00E+0 00E+0
+
+Fe+3 + B(OH)4- = Fe(B(OH)4)+2
+      log_k 8.58 #80BAS
+      -analytic 85.8E-1 00E+0 00E+0 00E+0 00E+0
+
+Fe+3 + 2 B(OH)4- = Fe(B(OH)4)2+
+      log_k 15.54 #80BAS
+      -analytic 15.54E+0 00E+0 00E+0 00E+0 00E+0
+
+Fe+3 + Cit-3 = Fe(Cit)
+      log_k 12.65 #95AKR/BOU
+      -analytic 12.65E+0 00E+0 00E+0 00E+0 00E+0
+
+Fe+2 + Cit-3 = Fe(Cit)-
+      log_k 6.1 #95AKR/BOU
+      -analytic 61E-1 00E+0 00E+0 00E+0 00E+0
+
+Fe+3 - H+ + Cit-3 + H2O = Fe(Cit)(OH)-
+      log_k 10.33 #95AKR/BOU
+      -analytic 10.33E+0 00E+0 00E+0 00E+0 00E+0
+
+Fe+3 + 2 Cit-3 = Fe(Cit)2-3
+      log_k 18.15 #95AKR/BOU
+      -analytic 18.15E+0 00E+0 00E+0 00E+0 00E+0
+
+Fe+2 + 2 CO3-2 = Fe(CO3)2-2
+      log_k 7.04 #13LEM/BER
+      delta_h 58.257 #kJ/mol
+#     Enthalpy of formation: -1382.499 kJ/mol
+      -analytic 17.24619E+0 00E+0 -30.42975E+2 00E+0 00E+0
+
+Fe+3 + 3 CO3-2 = Fe(CO3)3-3
+      log_k 24 #05GRI in 13LEM/BER
+      -analytic 24E+0 00E+0 00E+0 00E+0 00E+0
+
+Fe+3 + Edta-4 = Fe(Edta)-
+      log_k 27.7 #95AKR/BOU
+      -analytic 27.7E+0 00E+0 00E+0 00E+0 00E+0
+
+Fe+2 + Edta-4 = Fe(Edta)-2
+      log_k 16.02 #95AKR/BOU
+      -analytic 16.02E+0 00E+0 00E+0 00E+0 00E+0
+
+Fe+2 + 2 H+ + Cit-3 = Fe(H2Cit)+
+      log_k 13.64 #91DUF/JOH
+      -analytic 13.64E+0 00E+0 00E+0 00E+0 00E+0
+
+Fe+3 + 2 H+ + Cit-3 = Fe(H2Cit)+2
+      log_k 14.13 #82NAM/PAL
+      -analytic 14.13E+0 00E+0 00E+0 00E+0 00E+0
+
+Fe+2 + H2(PO4)- = Fe(H2PO4)+
+      log_k 2.7 #20LEM/PAL
+      -analytic 27E-1 00E+0 00E+0 00E+0 00E+0
+
+Fe+3 + H2(PO4)- = Fe(H2PO4)+2
+      log_k 5.43 #Recalculated from 72NRIa in 20LEM/PAL
+      -analytic 54.3E-1 00E+0 00E+0 00E+0 00E+0
+
+Fe+3 - H+ + H4(SiO4) = Fe(H3SiO4)+2
+      log_k 0.36 #88CHA/NEW
+      -analytic 36E-2 00E+0 00E+0 00E+0 00E+0
+
+Fe+2 + H+ + Cit-3 = Fe(HCit)
+      log_k 10.02 #95AKR/BOU
+      -analytic 10.02E+0 00E+0 00E+0 00E+0 00E+0
+
+Fe+3 + H+ + 2 Cit-3 = Fe(HCit)(Cit)-2
+      log_k 19.3 #95AKR/BOU
+      -analytic 19.3E+0 00E+0 00E+0 00E+0 00E+0
+
+Fe+3 + H+ + Cit-3 = Fe(HCit)+
+      log_k 13.56 #95AKR/BOU
+      -analytic 13.56E+0 00E+0 00E+0 00E+0 00E+0
+
+Fe+3 + 2 H+ + 2 Cit-3 = Fe(HCit)2-
+      log_k 24.92 #95AKR/BOU
+      -analytic 24.92E+0 00E+0 00E+0 00E+0 00E+0
+
+Fe+3 + H+ + Edta-4 = Fe(HEdta)
+      log_k 29.2 #95AKR/BOU
+      -analytic 29.2E+0 00E+0 00E+0 00E+0 00E+0
+
+Fe+2 + H+ + Edta-4 = Fe(HEdta)-
+      log_k 18.3 #95AKR/BOU
+      -analytic 18.3E+0 00E+0 00E+0 00E+0 00E+0
+
+Fe+2 + H+ + Nta-3 = Fe(HNta)
+      log_k 12.3 #95AKR/BOU
+      -analytic 12.3E+0 00E+0 00E+0 00E+0 00E+0
+
+Fe+3 + H+ + Ox-2 = Fe(HOx)+2
+      log_k 9.3 #95AKR/BOU
+      -analytic 93E-1 00E+0 00E+0 00E+0 00E+0
+
+Fe+2 - H+ + H2(PO4)- = Fe(HPO4)
+      log_k -3.61 #USGS original
+      -analytic -36.1E-1 00E+0 00E+0 00E+0 00E+0
+
+Fe+2 + HS- = Fe(HS)+
+      log_k 4.34 #04CHI
+      -analytic 43.4E-1 00E+0 00E+0 00E+0 00E+0
+
+Fe+2 + 2 HS- = Fe(HS)2
+      log_k 6.45 #04CHI
+      -analytic 64.5E-1 00E+0 00E+0 00E+0 00E+0
+
+Fe+3 + H+ + SeO3-2 = Fe(HSeO3)+2
+      log_k 12.35 #01SEB/POT2
+      -analytic 12.35E+0 00E+0 00E+0 00E+0 00E+0
+
+Fe+2 + NH3 = Fe(NH3)+2
+      log_k 1.3 #82SCH
+      -analytic 13E-1 00E+0 00E+0 00E+0 00E+0
+
+Fe+2 + 2 NH3 = Fe(NH3)2+2
+      log_k 2.1 #82SCH
+      -analytic 21E-1 00E+0 00E+0 00E+0 00E+0
+
+Fe+2 + 4 NH3 = Fe(NH3)4+2
+      log_k 3.6 #82SCH
+      -analytic 36E-1 00E+0 00E+0 00E+0 00E+0
+
+Fe+3 + NO3- = Fe(NO3)+2
+      log_k 0.95 #HATCHES 8 1996
+      -analytic 95E-2 00E+0 00E+0 00E+0 00E+0
+
+Fe+3 + Nta-3 = Fe(Nta)
+      log_k 18.6 #95AKR/BOU
+      -analytic 18.6E+0 00E+0 00E+0 00E+0 00E+0
+
+Fe+2 + Nta-3 = Fe(Nta)-
+      log_k 10.6 #95AKR/BOU
+      -analytic 10.6E+0 00E+0 00E+0 00E+0 00E+0
+
+Fe+3 + 2 Nta-3 = Fe(Nta)2-3
+      log_k 27 #95AKR/BOU
+      -analytic 27E+0 00E+0 00E+0 00E+0 00E+0
+
+Fe+2 + 2 Nta-3 = Fe(Nta)2-4
+      log_k 13.5 #95AKR/BOU
+      -analytic 13.5E+0 00E+0 00E+0 00E+0 00E+0
+
+Fe+2 - H+ + Cit-3 + H2O = Fe(OH)(Cit)-2
+      log_k -0.86 #91DUF/JOH
+      -analytic -86E-2 00E+0 00E+0 00E+0 00E+0
+
+Fe+3 - H+ + Edta-4 + H2O = Fe(OH)(Edta)-2
+      log_k 20.84 #95AKR/BOU
+      -analytic 20.84E+0 00E+0 00E+0 00E+0 00E+0
+
+Fe+2 - H+ + Edta-4 + H2O = Fe(OH)(Edta)-3
+      log_k 6.4 #95AKR/BOU
+      -analytic 64E-1 00E+0 00E+0 00E+0 00E+0
+
+Fe+3 - H+ + Nta-3 + H2O = Fe(OH)(Nta)-
+      log_k 14.6 #95AKR/BOU
+      -analytic 14.6E+0 00E+0 00E+0 00E+0 00E+0
+
+Fe+2 - H+ + Nta-3 + H2O = Fe(OH)(Nta)-2
+      log_k -0.12 #95AKR/BOU
+      -analytic -12E-2 00E+0 00E+0 00E+0 00E+0
+
+Fe+2 - H+ + H2O = Fe(OH)+
+      log_k -9.25 #21RIB/BEG
+      delta_h 40.921 #kJ/mol 21RIB/BEG
+#     Enthalpy of formation: -335.204  kJ/mol
+      -analytic -20.80949E-1 00E+0 -21.37453E+2 00E+0 00E+0
+
+Fe+3 - H+ + H2O = Fe(OH)+2
+      log_k -2.15 #13LEM/BER
+      delta_h 38.8 #kJ/mol 13LEM/BER
+#     Enthalpy of formation: -297.086  kJ/mol
+      -analytic 46.47468E-1 00E+0 -20.26665E+2 00E+0 00E+0
+
+Fe+2 - 2 H+ + 2 H2O = Fe(OH)2
+      log_k -20.84 #21RIB/BEG
+      delta_h 114.131 #kJ/mol 21RIB/BEG
+#     Enthalpy of formation: -547.824  kJ/mol
+      -analytic -84.51071E-2 00E+0 -59.61477E+2 00E+0 00E+0
+
+Fe+3 - 2 H+ + Cit-3 + 2 H2O = Fe(OH)2(Cit)-2
+      log_k 2.9 #95AKR/BOU
+      -analytic 29E-1 00E+0 00E+0 00E+0 00E+0
+
+Fe+3 - 2 H+ + Edta-4 + 2 H2O = Fe(OH)2(Edta)-3
+      log_k 10.06 #95AKR/BOU
+      -analytic 10.06E+0 00E+0 00E+0 00E+0 00E+0
+
+Fe+2 - 2 H+ + Edta-4 + 2 H2O = Fe(OH)2(Edta)-4
+      log_k -4.4 #95AKR/BOU
+      -analytic -44E-1 00E+0 00E+0 00E+0 00E+0
+
+Fe+3 - 2 H+ + Nta-3 + 2 H2O = Fe(OH)2(Nta)-2
+      log_k 6 #95AKR/BOU
+      -analytic 60E-1 00E+0 00E+0 00E+0 00E+0
+
+Fe+3 - 2 H+ + 2 H2O = Fe(OH)2+
+      log_k -4.8 #13LEM/BER
+      delta_h 71.546 #kJ/mol 76BAE/MES in 98CHI
+#     Enthalpy of formation: -550.170  kJ/mol
+      -analytic 77.34321E-1 00E+0 -37.37108E+2 00E+0 00E+0
+
+Fe+3 - 3 H+ + 3 H2O = Fe(OH)3
+      log_k -12.56 #95BOU in 04CHI
+      delta_h 103.764 #kJ/mol 95BOU in 04CHI
+#     Enthalpy of formation: -803.782  kJ/mol
+      -analytic 56.18672E-1 00E+0 -54.19971E+2 00E+0 00E+0
+
+Fe+2 - 3 H+ + 3 H2O = Fe(OH)3-
+      log_k -33.84 #21RIB/BEG
+      delta_h 162.231 #kJ/mol 21RIB/BEG
+#     Enthalpy of formation: -785.554  kJ/mol
+      -analytic -54.18349E-1 00E+0 -84.73915E+2 00E+0 00E+0
+
+Fe+3 - 3 H+ + Edta-4 + 3 H2O = Fe(OH)3(Edta)-4
+      log_k -2.24 #51SCH/HEL
+      -analytic -22.4E-1 00E+0 00E+0 00E+0 00E+0
+
+Fe+3 - 4 H+ + 4 H2O = Fe(OH)4-
+      log_k -21.6 #76BAE/MES in 04CHI
+      delta_h 133.471 #kJ/mol 95BOU in 04CHI
+#     Enthalpy of formation: -1059.905 kJ/mol
+      -analytic 17.83115E-1 00E+0 -69.71676E+2 00E+0 00E+0
+
+Fe+2 - 4 H+ + 4 H2O = Fe(OH)4-2
+      log_k -46.32 #21RIB/BEG from 56GAY/WOO
+      delta_h 160.75 #kJ/mol
+#     Enthalpy of formation: -1072.864 kJ/mol
+      -analytic -18.15781E+0 00E+0 -83.96557E+2 00E+0 00E+0
+
+Fe+3 - H+ + CO3-2 + H2O = Fe(OH)CO3
+      log_k 10.7 #05GRI
+      -analytic 10.7E+0 00E+0 00E+0 00E+0 00E+0
+
+Fe+2 + Ox-2 = Fe(Ox)
+      log_k 4.1 #95AKR/BOU
+      -analytic 41E-1 00E+0 00E+0 00E+0 00E+0
+
+Fe+3 + Ox-2 = Fe(Ox)+
+      log_k 9.53 #95AKR/BOU
+      -analytic 95.3E-1 00E+0 00E+0 00E+0 00E+0
+
+Fe+3 + 2 Ox-2 = Fe(Ox)2-
+      log_k 15.75 #95AKR/BOU
+      -analytic 15.75E+0 00E+0 00E+0 00E+0 00E+0
+
+Fe+2 + 2 Ox-2 = Fe(Ox)2-2
+      log_k 6.2 #95AKR/BOU
+      -analytic 62E-1 00E+0 00E+0 00E+0 00E+0
+
+Fe+3 + 3 Ox-2 = Fe(Ox)3-3
+      log_k 20.2 #95AKR/BOU
+      -analytic 20.2E+0 00E+0 00E+0 00E+0 00E+0
+
+Fe+2 + 3 Ox-2 = Fe(Ox)3-4
+      log_k 5.22 #95AKR/BOU
+      -analytic 52.2E-1 00E+0 00E+0 00E+0 00E+0
+
+Fe+3 - 2 H+ + H2(PO4)- = Fe(PO4)
+      log_k 3.44 #Recalculated from 07IUL/CIA in 20LEM/PAL
+      -analytic 34.4E-1 00E+0 00E+0 00E+0 00E+0
+
+Fe+3 + SeO3-2 = Fe(SeO3)+
+      log_k 11.15 #05OLI/NOL
+      -analytic 11.15E+0 00E+0 00E+0 00E+0 00E+0
+
+Fe+2 + SeO4-2 = Fe(SeO4)
+      log_k 2.71 #01SEB/POT2
+      delta_h -12.425 #kJ/mol
+#     Enthalpy of formation: -706.220  kJ/mol
+      -analytic 53.32334E-2 00E+0 64.90029E+1 00E+0 00E+0
+
+Fe+2 + SO4-2 = Fe(SO4)
+      log_k 2.44 #13LEM/BER
+      delta_h 8.4 #kJ/mol 13LEM/BER
+#     Enthalpy of formation: -991.235  kJ/mol
+      -analytic 39.11617E-1 00E+0 -43.87626E+1 00E+0 00E+0
+
+Fe+3 + SO4-2 = Fe(SO4)+
+      log_k 4.25 #13LEM/BER
+      delta_h 26 #kJ/mol Suggested but not selected 13LEM/BER
+#     Enthalpy of formation: -933.396  kJ/mol
+      -analytic 88.05004E-1 00E+0 -13.58075E+2 00E+0 00E+0
+
+Fe+3 + 2 SO4-2 = Fe(SO4)2-
+      log_k 6.22 #91PEA/BER in 98CHI
+      -analytic 62.2E-1 00E+0 00E+0 00E+0 00E+0
+
+2 Fe+3 - 2 H+ + 2 Cit-3 + 2 H2O = Fe2(Cit)2(OH)2-2
+      log_k 17 #95AKR/BOU
+      -analytic 17E+0 00E+0 00E+0 00E+0 00E+0
+
+2 Fe+3 - 2 H+ + 2 Edta-4 + 2 H2O = Fe2(OH)2(Edta)2-4
+      log_k 40 #95AKR/BOU
+      -analytic 40E+0 00E+0 00E+0 00E+0 00E+0
+
+2 Fe+3 - 2 H+ + 2 H2O = Fe2(OH)2+4
+      log_k -2.82 #13LEM/BER
+      delta_h 44 #kJ/mol 13LEM/BER
+#     Enthalpy of formation: -627.772  kJ/mol
+      -analytic 48.88469E-1 00E+0 -22.9828E+2 00E+0 00E+0
+
+3 Fe+3 - 4 H+ + 4 H2O = Fe3(OH)4+5
+      log_k -6.3 #76BAE/MES in 98CHI
+      delta_h 59.831 #kJ/mol 76BAE/MES
+#     Enthalpy of formation: -1233.657 kJ/mol
+      -analytic 41.81941E-1 00E+0 -31.25191E+2 00E+0 00E+0
+
+Fe+3 + Br- = FeBr+2
+      log_k 0.7 #88CHA/NEW
+      -analytic 70E-2 00E+0 00E+0 00E+0 00E+0
+
+Fe+3 + 2 Br- = FeBr2+
+      log_k 0.9 #96FAL/REA
+      -analytic 90E-2 00E+0 00E+0 00E+0 00E+0
+
+Fe+2 + Cl- = FeCl+
+      log_k 1 #Suggested in 13LEM/BER
+      delta_h 21.551 #kJ/mol 13LEM/BER
+#     Enthalpy of formation: -235.824  kJ/mol
+      -analytic 47.75573E-1 00E+0 -11.25687E+2 00E+0 00E+0
+
+Fe+3 + Cl- = FeCl+2
+      log_k 1.52 #13LEM/BER
+      delta_h 22.5 #kJ/mol 13LEM/BER
+#     Enthalpy of formation: -194.636  kJ/mol
+      -analytic 54.61831E-1 00E+0 -11.75257E+2 00E+0 00E+0
+
+Fe+3 + 2 Cl- = FeCl2+
+      log_k 2.22 #13LEM/BER
+      -analytic 22.2E-1 00E+0 00E+0 00E+0 00E+0
+
+Fe+3 + 3 Cl- = FeCl3
+      log_k 1.02 #13LEM/BER
+      -analytic 10.2E-1 00E+0 00E+0 00E+0 00E+0
+
+Fe+3 + 4 Cl- = FeCl4-
+      log_k -0.98 #13LEM/BER
+      -analytic -98E-2 00E+0 00E+0 00E+0 00E+0
+
+Fe+2 + CO3-2 = FeCO3
+      log_k 5.27 #13LEM/BER
+      delta_h -3.367 #kJ/mol
+#     Enthalpy of formation: -768.892  kJ/mol
+      -analytic 46.80127E-1 00E+0 17.58707E+1 00E+0 00E+0
+
+Fe+3 + CrO4-2 = FeCrO4+
+      log_k 7.8 #96BAR/PAL
+      delta_h 19.1 #kJ/mol 96BAR/PAL
+#     Enthalpy of formation: -909.956  kJ/mol
+      -analytic 11.14618E+0 00E+0 -99.76625E+1 00E+0 00E+0
+
+Fe+2 + F- = FeF+
+      log_k 1.7 #13LEM/BER
+      -analytic 17E-1 00E+0 00E+0 00E+0 00E+0
+
+Fe+3 + F- = FeF+2
+      log_k 6.09 #20LEM/PAL
+      delta_h 12.8 #kJ/mol 20LEM/PAL
+#     Enthalpy of formation: -372.606  kJ/mol
+      -analytic 83.32464E-1 00E+0 -66.85906E+1 00E+0 00E+0
+
+Fe+3 + 2 F- = FeF2+
+      log_k 10.41 #Calculated in 20LEM/PAL
+      delta_h 22 #kJ/mol Calculated in 20LEM/PAL
+#     Enthalpy of formation: -698.756  kJ/mol
+      -analytic 14.26423E+0 00E+0 -11.4914E+2 00E+0 00E+0
+
+Fe+3 + 2 H+ + Pyrophos-4 = FeH2Pyrophos+
+      log_k 26 #88CHA/NEW
+      -analytic 26E+0 00E+0 00E+0 00E+0 00E+0
+
+Fe+3 + I- = FeI+2
+      log_k 2.1 #96BOU2
+      -analytic 21E-1 00E+0 00E+0 00E+0 00E+0
+
+Fe+3 + S2O3-2 = FeS2O3+
+      log_k 3.9 #82SCH
+      -analytic 39E-1 00E+0 00E+0 00E+0 00E+0
+
+H+ + Adipate-2 = H(Adipate)-
+      log_k 5.45 #04MAR/SMI
+      -analytic 54.5E-1 00E+0 00E+0 00E+0 00E+0
+
+- 2 H+ + H3(AsO3) = H(AsO3)-2
+      log_k -23.62 #79IVA/VOR
+      -analytic -23.62E+0 00E+0 00E+0 00E+0 00E+0
+
+H+ + AsO4-3 = H(AsO4)-2
+      log_k 11.6
+      delta_h -18.2 #kJ/mol
 #     Enthalpy of formation: -906.340  kJ/mol  09RAN/FUG
-      -analytic 	84.11497E-1    00.00000E+0    95.06522E+1    00.00000E+0    00.00000E+0    
+      -analytic 84.11497E-1 00E+0 95.06522E+1 00E+0 00E+0
 
-+1.000H+       +1.000Cit-3    = H(Cit)-2
-      log_k       +6.36             #05HUM/AND
-      delta_h     +3.300    #kJ/mol 05HUM/AND
-#     Enthalpy of formation: -1516.620 kJ/mol  
-      -analytic 	69.38135E-1    00.00000E+0    -17.23710E+1   00.00000E+0    00.00000E+0    
+H+ + Cit-3 = H(Cit)-2
+      log_k 6.36 #05HUM/AND
+      delta_h 3.3 #kJ/mol 05HUM/AND
+#     Enthalpy of formation: -1516.620 kJ/mol
+      -analytic 69.38135E-1 00E+0 -17.2371E+1 00E+0 00E+0
 
-+1.000H+       +1.000Edta-4   = H(Edta)-3
-      log_k       +11.24            #05HUM/AND
-      delta_h     -19.800   #kJ/mol 05HUM/AND
-#     Enthalpy of formation: -1724.600 kJ/mol  
-      -analytic 	77.71189E-1    00.00000E+0    10.34226E+2    00.00000E+0    00.00000E+0    
+H+ + Edta-4 = H(Edta)-3
+      log_k 11.24 #05HUM/AND
+      delta_h -19.8 #kJ/mol 05HUM/AND
+#     Enthalpy of formation: -1724.600 kJ/mol
+      -analytic 77.71189E-1 00E+0 10.34226E+2 00E+0 00E+0
 
-+1.000H+       +1.000Malonate-2 = H(Malonate)-
-      log_k       +5.71             #13GRI/CAM
-      -analytic 	57.10000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+H+ + Malonate-2 = H(Malonate)-
+      log_k 5.71 #13GRI/CAM
+      -analytic 57.1E-1 00E+0 00E+0 00E+0 00E+0
 
-+1.000H+       +1.000Nta-3    = H(Nta)-2
-      log_k       +10.28            #95AKR/BOU
-      -analytic 	10.28000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+H+ + Nta-3 = H(Nta)-2
+      log_k 10.28 #95AKR/BOU
+      -analytic 10.28E+0 00E+0 00E+0 00E+0 00E+0
 
-+1.000H+       +1.000Ox-2     = H(Ox)-
-      log_k       +4.25             #05HUM/AND
-      delta_h     +7.300    #kJ/mol 05HUM/AND
-#     Enthalpy of formation: -823.360  kJ/mol  
-      -analytic 	55.28905E-1    00.00000E+0    -38.13056E+1   00.00000E+0    00.00000E+0    
+H+ + Ox-2 = H(Ox)-
+      log_k 4.25 #05HUM/AND
+      delta_h 7.3 #kJ/mol 05HUM/AND
+#     Enthalpy of formation: -823.360  kJ/mol
+      -analytic 55.28905E-1 00E+0 -38.13056E+1 00E+0 00E+0
 
-+1.000H+       +1.000Pyrophos-4 = H(Pyrophos)-3
-      log_k       +9.40             #92GRE/FUG
-      -analytic 	94.00000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+H+ + Pyrophos-4 = H(Pyrophos)-3
+      log_k 9.4 #92GRE/FUG
+      -analytic 94E-1 00E+0 00E+0 00E+0 00E+0
 
-+1.000H+       +1.000S2O3-2   = H(S2O3)-
-      log_k       +1.72             #04CHI
-      delta_h     +8.253    #kJ/mol 
-#     Enthalpy of formation: -644.033  kJ/mol  
-      -analytic 	31.65864E-1    00.00000E+0    -43.10842E+1   00.00000E+0    00.00000E+0    
+H+ + S2O3-2 = H(S2O3)-
+      log_k 1.72 #04CHI
+      delta_h 8.253 #kJ/mol
+#     Enthalpy of formation: -644.033  kJ/mol
+      -analytic 31.65864E-1 00E+0 -43.10842E+1 00E+0 00E+0
 
-+1.000H+       +1.000SeO3-2   = H(SeO3)-
-      log_k       +8.36             #05OLI/NOL
-      delta_h     -5.170    #kJ/mol 
+H+ + SeO3-2 = H(SeO3)-
+      log_k 8.36 #05OLI/NOL
+      delta_h -5.17 #kJ/mol
 #     Enthalpy of formation: -512.330  kJ/mol  05OLI/NOL
-      -analytic 	74.54255E-1    00.00000E+0    27.00479E+1    00.00000E+0    00.00000E+0    
+      -analytic 74.54255E-1 00E+0 27.00479E+1 00E+0 00E+0
 
-+1.000H+       +1.000SeO4-2   = H(SeO4)-
-      log_k       +1.75             #05OLI/NOL
-      delta_h     +20.800   #kJ/mol 05OLI/NOL
-#     Enthalpy of formation: -582.700  kJ/mol  
-      -analytic 	53.94004E-1    00.00000E+0    -10.86460E+2   00.00000E+0    00.00000E+0    
+H+ + SeO4-2 = H(SeO4)-
+      log_k 1.75 #05OLI/NOL
+      delta_h 20.8 #kJ/mol 05OLI/NOL
+#     Enthalpy of formation: -582.700  kJ/mol
+      -analytic 53.94004E-1 00E+0 -10.8646E+2 00E+0 00E+0
 
-+1.000H+       +1.000SO3-2    = H(SO3)-
-      log_k       +7.17             #85GOL/PAR
-      delta_h     +3.668    #kJ/mol 
-#     Enthalpy of formation: -627.392  kJ/mol  
-      -analytic 	78.12606E-1    00.00000E+0    -19.15930E+1   00.00000E+0    00.00000E+0    
+H+ + SO3-2 = H(SO3)-
+      log_k 7.17 #85GOL/PAR
+      delta_h 3.668 #kJ/mol
+#     Enthalpy of formation: -627.392  kJ/mol
+      -analytic 78.12606E-1 00E+0 -19.1593E+1 00E+0 00E+0
 
-+1.000H+       +1.000SO4-2    = H(SO4)-
-      log_k       +1.98             
-      delta_h     +22.440   #kJ/mol 
+H+ + SO4-2 = H(SO4)-
+      log_k 1.98
+      delta_h 22.44 #kJ/mol
 #     Enthalpy of formation: -886.900  kJ/mol  92GRE/FUG
-      -analytic 	59.11319E-1    00.00000E+0    -11.72123E+2   00.00000E+0    00.00000E+0    
+      -analytic 59.11319E-1 00E+0 -11.72123E+2 00E+0 00E+0
 
-+1.000H+       +1.000Suberate-2 = H(Suberate)-
-      log_k       +5.40             #31GAN/ING
-      -analytic 	54.00000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+H+ + Suberate-2 = H(Suberate)-
+      log_k 5.4 #31GAN/ING
+      -analytic 54E-1 00E+0 00E+0 00E+0 00E+0
 
-+1.000H+       +1.000Succinat-2 = H(Succinat)-
-      log_k       +5.71             #13GRI/CAM
-      -analytic 	57.10000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+H+ + Succinat-2 = H(Succinat)-
+      log_k 5.71 #13GRI/CAM
+      -analytic 57.1E-1 00E+0 00E+0 00E+0 00E+0
 
-+2.000H+       +1.000Adipate-2 = H2(Adipate)
-      log_k       +9.89             #04MAR/SMI
-      -analytic 	98.90000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+2 H+ + Adipate-2 = H2(Adipate)
+      log_k 9.89 #04MAR/SMI
+      -analytic 98.9E-1 00E+0 00E+0 00E+0 00E+0
 
--1.000H+       +1.000H3(AsO3) = H2(AsO3)-
-      log_k       -9.22             
-      delta_h     +27.410   #kJ/mol 
+- H+ + H3(AsO3) = H2(AsO3)-
+      log_k -9.22
+      delta_h 27.41 #kJ/mol
 #     Enthalpy of formation: -714.790  kJ/mol  10RAN/FUG
-      -analytic 	-44.17974E-1   00.00000E+0    -14.31724E+2   00.00000E+0    00.00000E+0    
+      -analytic -44.17974E-1 00E+0 -14.31724E+2 00E+0 00E+0
 
-+2.000H+       +1.000AsO4-3   = H2(AsO4)-
-      log_k       +18.37            
-      delta_h     -21.420   #kJ/mol 
+2 H+ + AsO4-3 = H2(AsO4)-
+      log_k 18.37
+      delta_h -21.42 #kJ/mol
 #     Enthalpy of formation: -909.560  kJ/mol  09RAN/FUG
-      -analytic 	14.61738E+0    00.00000E+0    11.18845E+2    00.00000E+0    00.00000E+0    
+      -analytic 14.61738E+0 00E+0 11.18845E+2 00E+0 00E+0
 
-+2.000H+       +1.000Cit-3    = H2(Cit)-
-      log_k       +11.14            #05HUM/AND
-      delta_h     +0.900    #kJ/mol 05HUM/AND
-#     Enthalpy of formation: -1519.020 kJ/mol  
-      -analytic 	11.29767E+0    00.00000E+0    -47.01027E+0   00.00000E+0    00.00000E+0    
+2 H+ + Cit-3 = H2(Cit)-
+      log_k 11.14 #05HUM/AND
+      delta_h 0.9 #kJ/mol 05HUM/AND
+#     Enthalpy of formation: -1519.020 kJ/mol
+      -analytic 11.29767E+0 00E+0 -47.01027E+0 00E+0 00E+0
 
-+2.000H+       +1.000Edta-4   = H2(Edta)-2
-      log_k       +18.04            #05HUM/AND
-      delta_h     -35.000   #kJ/mol 05HUM/AND
-#     Enthalpy of formation: -1739.800 kJ/mol  
-      -analytic 	11.90826E+0    00.00000E+0    18.28177E+2    00.00000E+0    00.00000E+0    
+2 H+ + Edta-4 = H2(Edta)-2
+      log_k 18.04 #05HUM/AND
+      delta_h -35 #kJ/mol 05HUM/AND
+#     Enthalpy of formation: -1739.800 kJ/mol
+      -analytic 11.90826E+0 00E+0 18.28177E+2 00E+0 00E+0
 
-+2.000H+       +1.000Malonate-2 = H2(Malonate)
-      log_k       +8.67             #13GRI/CAM
-      -analytic 	86.70000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+2 H+ + Malonate-2 = H2(Malonate)
+      log_k 8.67 #13GRI/CAM
+      -analytic 86.7E-1 00E+0 00E+0 00E+0 00E+0
 
-+2.000H+       +1.000Nta-3    = H2(Nta)-
-      log_k       +13.20            #95AKR/BOU
-      -analytic 	13.20000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+2 H+ + Nta-3 = H2(Nta)-
+      log_k 13.2 #95AKR/BOU
+      -analytic 13.2E+0 00E+0 00E+0 00E+0 00E+0
 
-+2.000H+       +1.000Ox-2     = H2(Ox)
-      log_k       +5.65             #05HUM/AND
-      delta_h     +10.600   #kJ/mol 05HUM/AND
-#     Enthalpy of formation: -820.060  kJ/mol  
-      -analytic 	75.07040E-1    00.00000E+0    -55.36766E+1   00.00000E+0    00.00000E+0    
+2 H+ + Ox-2 = H2(Ox)
+      log_k 5.65 #05HUM/AND
+      delta_h 10.6 #kJ/mol 05HUM/AND
+#     Enthalpy of formation: -820.060  kJ/mol
+      -analytic 75.0704E-1 00E+0 -55.36766E+1 00E+0 00E+0
 
-+2.000H+       +1.000Pyrophos-4 = H2(Pyrophos)-2
-      log_k       +16.05            #92GRE/FUG
-      -analytic 	16.05000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+2 H+ + Pyrophos-4 = H2(Pyrophos)-2
+      log_k 16.05 #92GRE/FUG
+      -analytic 16.05E+0 00E+0 00E+0 00E+0 00E+0
 
-+2.000H+       +1.000S2O3-2   = H2(S2O3)
-      log_k       +2.32             #04CHI
-      delta_h     +22.917   #kJ/mol 
-#     Enthalpy of formation: -629.369  kJ/mol  
-      -analytic 	63.34886E-1    00.00000E+0    -11.97038E+2   00.00000E+0    00.00000E+0    
+2 H+ + S2O3-2 = H2(S2O3)
+      log_k 2.32 #04CHI
+      delta_h 22.917 #kJ/mol
+#     Enthalpy of formation: -629.369  kJ/mol
+      -analytic 63.34886E-1 00E+0 -11.97038E+2 00E+0 00E+0
 
-+2.000H+       +1.000SeO3-2   = H2(SeO3)
-      log_k       +11.00            #05OLI/NOL
-      delta_h     +1.840    #kJ/mol 
+2 H+ + SeO3-2 = H2(SeO3)
+      log_k 11 #05OLI/NOL
+      delta_h 1.84 #kJ/mol
 #     Enthalpy of formation: -505.320  kJ/mol  05OLI/NOL
-      -analytic 	11.32235E+0    00.00000E+0    -96.10989E+0   00.00000E+0    00.00000E+0    
+      -analytic 11.32235E+0 00E+0 -96.10989E+0 00E+0 00E+0
 
--2.000H+       +1.000H4(SiO4) = H2(SiO4)-2
-      log_k       -23.14            #92GRE/FUG
-      delta_h     +75.000   #kJ/mol 92GRE/FUG
-#     Enthalpy of formation: -1386.194 kJ/mol  
-      -analytic 	-10.00056E+0   00.00000E+0    -39.17523E+2   00.00000E+0    00.00000E+0    
+- 2 H+ + H4(SiO4) = H2(SiO4)-2
+      log_k -23.14 #92GRE/FUG
+      delta_h 75 #kJ/mol 92GRE/FUG
+#     Enthalpy of formation: -1386.194 kJ/mol
+      -analytic -10.00056E+0 00E+0 -39.17523E+2 00E+0 00E+0
 
-+2.000H+       +1.000SO3-2    = H2(SO3)
-      log_k       +9.03             #85GOL/PAR
-      delta_h     +21.453   #kJ/mol 
-#     Enthalpy of formation: -609.607  kJ/mol  
-      -analytic 	12.78840E+0    00.00000E+0    -11.20568E+2   00.00000E+0    00.00000E+0    
+2 H+ + SO3-2 = H2(SO3)
+      log_k 9.03 #85GOL/PAR
+      delta_h 21.453 #kJ/mol
+#     Enthalpy of formation: -609.607  kJ/mol
+      -analytic 12.7884E+0 00E+0 -11.20568E+2 00E+0 00E+0
 
-+2.000H+       +1.000Suberate-2 = H2(Suberate)
-      log_k       +9.92             #31GAN/ING
-      -analytic 	99.20000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+2 H+ + Suberate-2 = H2(Suberate)
+      log_k 9.92 #31GAN/ING
+      -analytic 99.2E-1 00E+0 00E+0 00E+0 00E+0
 
-+2.000H+       +1.000Succinat-2 = H2(Succinat)
-      log_k       +9.95             #13GRI/CAM
-      -analytic 	99.50000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+2 H+ + Succinat-2 = H2(Succinat)
+      log_k 9.95 #13GRI/CAM
+      -analytic 99.5E-1 00E+0 00E+0 00E+0 00E+0
 
-+2.000H+       +1.000CrO4-2   = H2CrO4
-      log_k       +6.32             #76BAE/MES, 04CHI
-      delta_h     +39.596   #kJ/mol 
-#     Enthalpy of formation: -839.404  kJ/mol  
-      -analytic 	13.25692E+0    00.00000E+0    -20.68243E+2   00.00000E+0    00.00000E+0    
+2 H+ + CrO4-2 = H2CrO4
+      log_k 6.32 #76BAE/MES, 04CHI
+      delta_h 39.596 #kJ/mol
+#     Enthalpy of formation: -839.404  kJ/mol
+      -analytic 13.25692E+0 00E+0 -20.68243E+2 00E+0 00E+0
 
-+2.000H+       +1.000H2(PO4)- +1.000CrO4-2   -1.000H2O      = H2CrPO7-
-      log_k       +9.02             
-      delta_h     -51.490   #kJ/mol 
+2 H+ + H2(PO4)- + CrO4-2 - H2O = H2CrPO7-
+      log_k 9.02
+      delta_h -51.49 #kJ/mol
 #     Enthalpy of formation: -1947.260 kJ/mol  76DEL/HAL
-      -analytic 	-66.07802E-5   00.00000E+0    26.89510E+2    00.00000E+0    00.00000E+0    
+      -analytic -66.07802E-5 00E+0 26.8951E+2 00E+0 00E+0
 
-+1.000H+       +1.000HGlu-    = H2Glu
-      log_k       +3.90             #98ZUB/CAS
-      -analytic 	39.00000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+H+ + HGlu- = H2Glu
+      log_k 3.9 #98ZUB/CAS
+      -analytic 39E-1 00E+0 00E+0 00E+0 00E+0
 
-+1.000H+       +1.000HIsa-    = H2Isa
-      log_k       +4.00             #05HUM/AND
-      -analytic 	40.00000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+H+ + HIsa- = H2Isa
+      log_k 4 #05HUM/AND
+      -analytic 40E-1 00E+0 00E+0 00E+0 00E+0
 
-+2.000H+       +1.000MoO4-2   = H2MoO4
-      log_k       +8.15             #68SAS/SIL, 64AVE/ANA; 
-      -analytic 	81.50000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+2 H+ + MoO4-2 = H2MoO4
+      log_k 8.15 #68SAS/SIL, 64AVE/ANA
+      -analytic 81.5E-1 00E+0 00E+0 00E+0 00E+0
 
-+2.000H+       +1.000Phthalat-2 = H2Phthalat
-      log_k       +8.32             #10RIC/SAB1
-      -analytic 	83.20000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+2 H+ + Phthalat-2 = H2Phthalat
+      log_k 8.32 #10RIC/SAB1
+      -analytic 83.2E-1 00E+0 00E+0 00E+0 00E+0
 
-+1.000H+       +1.000HS-      = H2S
-      log_k       +6.99             
-      delta_h     -22.300   #kJ/mol 
+H+ + HS- = H2S
+      log_k 6.99
+      delta_h -22.3 #kJ/mol
 #     Enthalpy of formation: -38.600   kJ/mol  89COX/WAG
-      -analytic 	30.83208E-1    00.00000E+0    11.64810E+2    00.00000E+0    00.00000E+0    
+      -analytic 30.83208E-1 00E+0 11.6481E+2 00E+0 00E+0
 
-+2.000H+       +1.000S2O4-2   = H2S2O4
-      log_k       +2.80             #04CHI
-      delta_h     +20.193   #kJ/mol 
-#     Enthalpy of formation: -733.307  kJ/mol  
-      -analytic 	63.37662E-1    00.00000E+0    -10.54754E+2   00.00000E+0    00.00000E+0    
+2 H+ + S2O4-2 = H2S2O4
+      log_k 2.8 #04CHI
+      delta_h 20.193 #kJ/mol
+#     Enthalpy of formation: -733.307  kJ/mol
+      -analytic 63.37662E-1 00E+0 -10.54754E+2 00E+0 00E+0
 
-+1.000H+       +1.000HSe-     = H2Se
-      log_k       +3.85             
-      delta_h     +0.000    #kJ/mol 
+H+ + HSe- = H2Se
+      log_k 3.85
+      delta_h 0 #kJ/mol
 #     Enthalpy of formation: +14.300   kJ/mol  05OLI/NOL
-      -analytic 	38.50000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+      -analytic 38.5E-1 00E+0 00E+0 00E+0 00E+0
 
-+3.000H+       +1.000AsO4-3   = H3(AsO4)
-      log_k       +20.63            
-      delta_h     -14.360   #kJ/mol 
+3 H+ + AsO4-3 = H3(AsO4)
+      log_k 20.63
+      delta_h -14.36 #kJ/mol
 #     Enthalpy of formation: -902.500  kJ/mol  09RAN/FUG
-      -analytic 	18.11424E+0    00.00000E+0    75.00750E+1    00.00000E+0    00.00000E+0    
+      -analytic 18.11424E+0 00E+0 75.0075E+1 00E+0 00E+0
 
-+3.000H+       +1.000Cit-3    = H3(Cit)
-      log_k       +14.27            #05HUM/AND
-      delta_h     -3.600    #kJ/mol 05HUM/AND
-#     Enthalpy of formation: -1523.520 kJ/mol  
-      -analytic 	13.63931E+0    00.00000E+0    18.80411E+1    00.00000E+0    00.00000E+0    
+3 H+ + Cit-3 = H3(Cit)
+      log_k 14.27 #05HUM/AND
+      delta_h -3.6 #kJ/mol 05HUM/AND
+#     Enthalpy of formation: -1523.520 kJ/mol
+      -analytic 13.63931E+0 00E+0 18.80411E+1 00E+0 00E+0
 
-+3.000H+       +1.000Edta-4   = H3(Edta)-
-      log_k       +21.19            #05HUM/AND
-      delta_h     -27.900   #kJ/mol 05HUM/AND
-#     Enthalpy of formation: -1732.700 kJ/mol  
-      -analytic 	16.30213E+0    00.00000E+0    14.57318E+2    00.00000E+0    00.00000E+0    
+3 H+ + Edta-4 = H3(Edta)-
+      log_k 21.19 #05HUM/AND
+      delta_h -27.9 #kJ/mol 05HUM/AND
+#     Enthalpy of formation: -1732.700 kJ/mol
+      -analytic 16.30213E+0 00E+0 14.57318E+2 00E+0 00E+0
 
-+3.000H+       +1.000Nta-3    = H3(Nta)
-      log_k       +15.33            #95AKR/BOU
-      -analytic 	15.33000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+3 H+ + Nta-3 = H3(Nta)
+      log_k 15.33 #95AKR/BOU
+      -analytic 15.33E+0 00E+0 00E+0 00E+0 00E+0
 
-+1.000H+       +1.000H2(PO4)- = H3(PO4)
-      log_k       +2.14             #92GRE/FUG
-      delta_h     +8.480    #kJ/mol 92GRE/FUG
-#     Enthalpy of formation: -1294.120 kJ/mol  
-      -analytic 	36.25632E-1    00.00000E+0    -44.29412E+1   00.00000E+0    00.00000E+0    
+H+ + H2(PO4)- = H3(PO4)
+      log_k 2.14 #92GRE/FUG
+      delta_h 8.48 #kJ/mol 92GRE/FUG
+#     Enthalpy of formation: -1294.120 kJ/mol
+      -analytic 36.25632E-1 00E+0 -44.29412E+1 00E+0 00E+0
 
-+3.000H+       +1.000Pyrophos-4 = H3(Pyrophos)-
-      log_k       +18.30            #92GRE/FUG
-      -analytic 	18.30000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+3 H+ + Pyrophos-4 = H3(Pyrophos)-
+      log_k 18.3 #92GRE/FUG
+      -analytic 18.3E+0 00E+0 00E+0 00E+0 00E+0
 
--1.000H+       +1.000H4(SiO4) = H3(SiO4)-
-      log_k       -9.84             #06BLA/PIA; Uncertainty to include available data.
-      delta_h     +29.363   #kJ/mol 
-#     Enthalpy of formation: -1431.831 kJ/mol  
-      -analytic 	-46.95823E-1   00.00000E+0    -15.33736E+2   00.00000E+0    00.00000E+0    
+- H+ + H4(SiO4) = H3(SiO4)-
+      log_k -9.84 #06BLA/PIA; Uncertainty to include available data.
+      delta_h 29.363 #kJ/mol
+#     Enthalpy of formation: -1431.831 kJ/mol
+      -analytic -46.95823E-1 00E+0 -15.33736E+2 00E+0 00E+0
 
-+4.000H+       +1.000Edta-4   = H4(Edta)
-      log_k       +23.42            #05HUM/AND
-      delta_h     -26.000   #kJ/mol 05HUM/AND
-#     Enthalpy of formation: -1730.800 kJ/mol  
-      -analytic 	18.86500E+0    00.00000E+0    13.58075E+2    00.00000E+0    00.00000E+0    
+4 H+ + Edta-4 = H4(Edta)
+      log_k 23.42 #05HUM/AND
+      delta_h -26 #kJ/mol 05HUM/AND
+#     Enthalpy of formation: -1730.800 kJ/mol
+      -analytic 18.865E+0 00E+0 13.58075E+2 00E+0 00E+0
 
-+4.000H+       +1.000Nta-3    = H4(Nta)+
-      log_k       +16.13            #95AKR/BOU
-      -analytic 	16.13000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+4 H+ + Nta-3 = H4(Nta)+
+      log_k 16.13 #95AKR/BOU
+      -analytic 16.13E+0 00E+0 00E+0 00E+0 00E+0
 
-+4.000H+       +1.000Pyrophos-4 = H4(Pyrophos)
-      log_k       +19.30            #92GRE/FUG
+4 H+ + Pyrophos-4 = H4(Pyrophos)
+      log_k 19.3 #92GRE/FUG
 #     Enthalpy of formation: -2280.210 kJ/mol  92GRE/FUG
-      -analytic 	19.30000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+      -analytic 19.3E+0 00E+0 00E+0 00E+0 00E+0
 
-+5.000H+       +1.000Edta-4   = H5(Edta)+
-      log_k       +24.72            #05HUM/AND
-      -analytic 	24.72000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+5 H+ + Edta-4 = H5(Edta)+
+      log_k 24.72 #05HUM/AND
+      -analytic 24.72E+0 00E+0 00E+0 00E+0 00E+0
 
-+6.000H+       +1.000Edta-4   = H6(Edta)+2
-      log_k       +24.22            #05HUM/AND
-      -analytic 	24.22000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+6 H+ + Edta-4 = H6(Edta)+2
+      log_k 24.22 #05HUM/AND
+      -analytic 24.22E+0 00E+0 00E+0 00E+0 00E+0
 
-+1.000H+       +1.000Acetate- = HAcetate
-      log_k       +4.76             
-      delta_h     +0.250    #kJ/mol 
+H+ + Acetate- = HAcetate
+      log_k 4.76
+      delta_h 0.25 #kJ/mol
 #     Enthalpy of formation: -485.760  kJ/mol  82WAG/EVA
-      -analytic 	48.03798E-1    00.00000E+0    -13.05841E+0   00.00000E+0    00.00000E+0    
+      -analytic 48.03798E-1 00E+0 -13.05841E+0 00E+0 00E+0
 
-+1.000H+       +2.000B(OH)4-  -4.000H2O      = HB2O4-
-      log_k       +9.17             #97CRO
-      -analytic 	91.70000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+H+ + 2 B(OH)4- - 4 H2O = HB2O4-
+      log_k 9.17 #97CRO
+      -analytic 91.7E-1 00E+0 00E+0 00E+0 00E+0
 
-+1.000H+       +1.000CO3-2    = HCO3-
-      log_k       +10.33            
-      delta_h     -14.700   #kJ/mol 
+H+ + CO3-2 = HCO3-
+      log_k 10.33
+      delta_h -14.7 #kJ/mol
 #     Enthalpy of formation: -689.930  kJ/mol  89COX/WAG
-      -analytic 	77.54671E-1    00.00000E+0    76.78345E+1    00.00000E+0    00.00000E+0    
+      -analytic 77.54671E-1 00E+0 76.78345E+1 00E+0 00E+0
 
-+1.000H+       +1.000CrO4-2   = HCrO4-
-      log_k       +6.52             #87PAL/WES, 04CHI
-      delta_h     +6.016    #kJ/mol 
-#     Enthalpy of formation: -872.985  kJ/mol  
-      -analytic 	75.73958E-1    00.00000E+0    -31.42376E+1   00.00000E+0    00.00000E+0    
+H+ + CrO4-2 = HCrO4-
+      log_k 6.52 #87PAL/WES, 04CHI
+      delta_h 6.016 #kJ/mol
+#     Enthalpy of formation: -872.985  kJ/mol
+      -analytic 75.73958E-1 00E+0 -31.42376E+1 00E+0 00E+0
 
-+1.000H+       +1.000H2(PO4)- +1.000CrO4-2   -1.000H2O      = HCrPO7-2
-      log_k       +6.37             
-      delta_h     -36.390   #kJ/mol 
+H+ + H2(PO4)- + CrO4-2 - H2O = HCrPO7-2
+      log_k 6.37
+      delta_h -36.39 #kJ/mol
 #     Enthalpy of formation: -1932.160 kJ/mol  76DEL/HEP
-      -analytic 	-52.54337E-4   00.00000E+0    19.00782E+2    00.00000E+0    00.00000E+0    
+      -analytic -52.54337E-4 00E+0 19.00782E+2 00E+0 00E+0
 
-+4.000CO3-2    +1.000Hf+4     = Hf(CO3)4-4
-      log_k       +42.90            #analogy with Zr
-      -analytic 	42.90000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+4 CO3-2 + Hf+4 = Hf(CO3)4-4
+      log_k 42.9 #analogy with Zr
+      -analytic 42.9E+0 00E+0 00E+0 00E+0 00E+0
 
-+2.000NO3-     +1.000Hf+4     = Hf(NO3)2+2
-      log_k       +2.49             #65DES/KHO recalculated; Uncertainty to include available data.
-      -analytic 	24.90000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+2 NO3- + Hf+4 = Hf(NO3)2+2
+      log_k 2.49 #65DES/KHO recalculated; Uncertainty to include available data.
+      -analytic 24.9E-1 00E+0 00E+0 00E+0 00E+0
 
--1.000H+       +1.000Hf+4     +1.000H2O      = Hf(OH)+3
-      log_k       -0.20             #01RAI/XIA; Uncertainty to include available data.
-      -analytic 	-20.00000E-2   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+- H+ + Hf+4 + H2O = Hf(OH)+3
+      log_k -0.2 #01RAI/XIA; Uncertainty to include available data.
+      -analytic -20E-2 00E+0 00E+0 00E+0 00E+0
 
--4.000H+       +1.000Hf+4     +4.000H2O      = Hf(OH)4
-      log_k       -11.20            #01RAI/XIA; Uncertainty to include available data.
-      -analytic 	-11.20000E+0   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+- 4 H+ + Hf+4 + 4 H2O = Hf(OH)4
+      log_k -11.2 #01RAI/XIA; Uncertainty to include available data.
+      -analytic -11.2E+0 00E+0 00E+0 00E+0 00E+0
 
--5.000H+       +1.000Hf+4     +5.000H2O      = Hf(OH)5-
-      log_k       -20.30            #01RAI/XIA
-      -analytic 	-20.30000E+0   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+- 5 H+ + Hf+4 + 5 H2O = Hf(OH)5-
+      log_k -20.3 #01RAI/XIA
+      -analytic -20.3E+0 00E+0 00E+0 00E+0 00E+0
 
--6.000H+       +1.000Hf+4     +6.000H2O      = Hf(OH)6-2
-      log_k       -32.80            #01RAI/XIA
-      -analytic 	-32.80000E+0   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+- 6 H+ + Hf+4 + 6 H2O = Hf(OH)6-2
+      log_k -32.8 #01RAI/XIA
+      -analytic -32.8E+0 00E+0 00E+0 00E+0 00E+0
 
-+2.000SO4-2    +1.000Hf+4     = Hf(SO4)2
-      log_k       +10.11            #65DES/KHO recalculated;Uncertainty to include available data. 
-      -analytic 	10.11000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+2 SO4-2 + Hf+4 = Hf(SO4)2
+      log_k 10.11 #65DES/KHO recalculated;Uncertainty to include available data.
+      -analytic 10.11E+0 00E+0 00E+0 00E+0 00E+0
 
-+1.000Br-      +1.000Hf+4     = HfBr+3
-      log_k       +0.38             #67HAL/POH recalculated
-      -analytic 	38.00000E-2    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+Br- + Hf+4 = HfBr+3
+      log_k 0.38 #67HAL/POH recalculated
+      -analytic 38E-2 00E+0 00E+0 00E+0 00E+0
 
-+1.000Cl-      +1.000Hf+4     = HfCl+3
-      log_k       +2.20             #65DES/KHO and others recalculated
-      -analytic 	22.00000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+Cl- + Hf+4 = HfCl+3
+      log_k 2.2 #65DES/KHO and others recalculated
+      -analytic 22E-1 00E+0 00E+0 00E+0 00E+0
 
-+2.000Cl-      +1.000Hf+4     = HfCl2+2
-      log_k       +2.05             #65DES/KHO and others recalculated; Uncertainty to include available data. 
-      -analytic 	20.50000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+2 Cl- + Hf+4 = HfCl2+2
+      log_k 2.05 #65DES/KHO and others recalculated; Uncertainty to include available data.
+      -analytic 20.5E-1 00E+0 00E+0 00E+0 00E+0
 
-+1.000F-       +1.000Hf+4     = HfF+3
-      log_k       +9.29             #05SAW/THA and others recalculated
-      -analytic 	92.90000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+F- + Hf+4 = HfF+3
+      log_k 9.29 #05SAW/THA and others recalculated
+      -analytic 92.9E-1 00E+0 00E+0 00E+0 00E+0
 
-+2.000F-       +1.000Hf+4     = HfF2+2
-      log_k       +17.85            #05SAW/THA and others recalculated
-      -analytic 	17.85000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+2 F- + Hf+4 = HfF2+2
+      log_k 17.85 #05SAW/THA and others recalculated
+      -analytic 17.85E+0 00E+0 00E+0 00E+0 00E+0
 
-+3.000F-       +1.000Hf+4     = HfF3+
-      log_k       +25.08            #05SAW/THA and others recalculated
-      -analytic 	25.08000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+3 F- + Hf+4 = HfF3+
+      log_k 25.08 #05SAW/THA and others recalculated
+      -analytic 25.08E+0 00E+0 00E+0 00E+0 00E+0
 
-+4.000F-       +1.000Hf+4     = HfF4
-      log_k       +31.41            #05SAW/THA and others recalculated
-      -analytic 	31.41000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+4 F- + Hf+4 = HfF4
+      log_k 31.41 #05SAW/THA and others recalculated
+      -analytic 31.41E+0 00E+0 00E+0 00E+0 00E+0
 
-+1.000I-       +1.000Hf+4     = HfI+3
-      log_k       +0.02             #67HAL/POH recalculated
-      -analytic 	20.00000E-3    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+I- + Hf+4 = HfI+3
+      log_k 0.02 #67HAL/POH recalculated
+      -analytic 20E-3 00E+0 00E+0 00E+0 00E+0
 
-+1.000NO3-     +1.000Hf+4     = HfNO3+3
-      log_k       +1.85             #65DES/KHO 69HAL/SMO recalculated; Uncertainty to include available data.
-      -analytic 	18.50000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+NO3- + Hf+4 = HfNO3+3
+      log_k 1.85 #65DES/KHO 69HAL/SMO recalculated; Uncertainty to include available data.
+      -analytic 18.5E-1 00E+0 00E+0 00E+0 00E+0
 
-+1.000SO4-2    +1.000Hf+4     = HfSO4+2
-      log_k       +6.06             #65DES/KHO recalculated; Uncertainty to include available data.
-      -analytic 	60.60000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+SO4-2 + Hf+4 = HfSO4+2
+      log_k 6.06 #65DES/KHO recalculated; Uncertainty to include available data.
+      -analytic 60.6E-1 00E+0 00E+0 00E+0 00E+0
 
-+1.000CO3-2    +1.000Hg+2     = Hg(CO3)
-      log_k       +11.47            #05POW/BRO
-      -analytic 	11.47000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+CO3-2 + Hg+2 = Hg(CO3)
+      log_k 11.47 #05POW/BRO
+      -analytic 11.47E+0 00E+0 00E+0 00E+0 00E+0
 
-+1.000H+       +1.000CO3-2    +1.000Hg+2     = Hg(HCO3)+
-      log_k       +15.80            #05POW/BRO
-      -analytic 	15.80000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+H+ + CO3-2 + Hg+2 = Hg(HCO3)+
+      log_k 15.8 #05POW/BRO
+      -analytic 15.8E+0 00E+0 00E+0 00E+0 00E+0
 
-+1.000HS-      +1.000Hg+2     = Hg(HS)+
-      log_k       +30.50            #99BEN/GIL
-      -analytic 	30.50000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+HS- + Hg+2 = Hg(HS)+
+      log_k 30.5 #99BEN/GIL
+      -analytic 30.5E+0 00E+0 00E+0 00E+0 00E+0
 
-+2.000HS-      +1.000Hg+2     = Hg(HS)2
-      log_k       +37.50            #99BEN/GIL
-      -analytic 	37.50000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+2 HS- + Hg+2 = Hg(HS)2
+      log_k 37.5 #99BEN/GIL
+      -analytic 37.5E+0 00E+0 00E+0 00E+0 00E+0
 
--1.000H+       +1.000H2O      +1.000Hg+2     = Hg(OH)+
-      log_k       -3.40             #05POW/BRO
-      -analytic 	-34.00000E-1   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+- H+ + H2O + Hg+2 = Hg(OH)+
+      log_k -3.4 #05POW/BRO
+      -analytic -34E-1 00E+0 00E+0 00E+0 00E+0
 
--2.000H+       +2.000H2O      +1.000Hg+2     = Hg(OH)2
-      log_k       -5.98             #05POW/BRO
-      delta_h     +51.500   #kJ/mol 05POW/BRO
-#     Enthalpy of formation: -349.950  kJ/mol  
-      -analytic 	30.42413E-1    00.00000E+0    -26.90032E+2   00.00000E+0    00.00000E+0    
+- 2 H+ + 2 H2O + Hg+2 = Hg(OH)2
+      log_k -5.98 #05POW/BRO
+      delta_h 51.5 #kJ/mol 05POW/BRO
+#     Enthalpy of formation: -349.950  kJ/mol
+      -analytic 30.42413E-1 00E+0 -26.90032E+2 00E+0 00E+0
 
--3.000H+       +3.000H2O      +1.000Hg+2     = Hg(OH)3-
-      log_k       -21.10            #05POW/BRO
-      -analytic 	-21.10000E+0   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+- 3 H+ + 3 H2O + Hg+2 = Hg(OH)3-
+      log_k -21.1 #05POW/BRO
+      -analytic -21.1E+0 00E+0 00E+0 00E+0 00E+0
 
--1.000H+       +1.000Cl-      +1.000H2O      +1.000Hg+2     = Hg(OH)Cl
-      log_k       +4.27             #05POW/BRO
-      -analytic 	42.70000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+- H+ + Cl- + H2O + Hg+2 = Hg(OH)Cl
+      log_k 4.27 #05POW/BRO
+      -analytic 42.7E-1 00E+0 00E+0 00E+0 00E+0
 
--1.000H+       +1.000CO3-2    +1.000H2O      +1.000Hg+2     = Hg(OH)CO3-
-      log_k       +5.33             #05POW/BRO
-      -analytic 	53.30000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+- H+ + CO3-2 + H2O + Hg+2 = Hg(OH)CO3-
+      log_k 5.33 #05POW/BRO
+      -analytic 53.3E-1 00E+0 00E+0 00E+0 00E+0
 
--1.000H+       +1.000H2O      +1.000Hg2+2    = Hg2(OH)+
-      log_k       -5.00             #76BAE/MES
-      -analytic 	-50.00000E-1   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+- H+ + H2O + Hg2+2 = Hg2(OH)+
+      log_k -5 #76BAE/MES
+      -analytic -50E-1 00E+0 00E+0 00E+0 00E+0
 
--1.000H+       +1.000H2O      +2.000Hg+2     = Hg2(OH)+3
-      log_k       -3.33             #76BAE/MES
-      -analytic 	-33.30000E-1   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+- H+ + H2O + 2 Hg+2 = Hg2(OH)+3
+      log_k -3.33 #76BAE/MES
+      -analytic -33.3E-1 00E+0 00E+0 00E+0 00E+0
 
--3.000H+       +3.000H2O      +3.000Hg+2     = Hg3(OH)3+3
-      log_k       -6.42             #76BAE/MES
-      -analytic 	-64.20000E-1   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+- 3 H+ + 3 H2O + 3 Hg+2 = Hg3(OH)3+3
+      log_k -6.42 #76BAE/MES
+      -analytic -64.2E-1 00E+0 00E+0 00E+0 00E+0
 
-+1.000Cl-      +1.000Hg+2     = HgCl+
-      log_k       +7.31             #05POW/BRO
-      delta_h     -21.300   #kJ/mol 05POW/BRO
-#     Enthalpy of formation: -18.170   kJ/mol  
-      -analytic 	35.78400E-1    00.00000E+0    11.12576E+2    00.00000E+0    00.00000E+0    
+Cl- + Hg+2 = HgCl+
+      log_k 7.31 #05POW/BRO
+      delta_h -21.3 #kJ/mol 05POW/BRO
+#     Enthalpy of formation: -18.170   kJ/mol
+      -analytic 35.784E-1 00E+0 11.12576E+2 00E+0 00E+0
 
-+2.000Cl-      +1.000Hg+2     = HgCl2
-      log_k       +14.00            #05POW/BRO
-      delta_h     -49.100   #kJ/mol 05POW/BRO
-#     Enthalpy of formation: -213.050  kJ/mol  
-      -analytic 	53.98049E-1    00.00000E+0    25.64672E+2    00.00000E+0    00.00000E+0    
+2 Cl- + Hg+2 = HgCl2
+      log_k 14 #05POW/BRO
+      delta_h -49.1 #kJ/mol 05POW/BRO
+#     Enthalpy of formation: -213.050  kJ/mol
+      -analytic 53.98049E-1 00E+0 25.64672E+2 00E+0 00E+0
 
-+3.000Cl-      +1.000Hg+2     = HgCl3-
-      log_k       +14.93            #05POW/BRO
-      delta_h     -48.600   #kJ/mol 05POW/BRO
-#     Enthalpy of formation: -379.630  kJ/mol  
-      -analytic 	64.15645E-1    00.00000E+0    25.38555E+2    00.00000E+0    00.00000E+0    
+3 Cl- + Hg+2 = HgCl3-
+      log_k 14.93 #05POW/BRO
+      delta_h -48.6 #kJ/mol 05POW/BRO
+#     Enthalpy of formation: -379.630  kJ/mol
+      -analytic 64.15645E-1 00E+0 25.38555E+2 00E+0 00E+0
 
-+4.000Cl-      +1.000Hg+2     = HgCl4-2
-      log_k       +15.54            #05POW/BRO
-      delta_h     -59.100   #kJ/mol 05POW/BRO
-#     Enthalpy of formation: -557.210  kJ/mol  
-      -analytic 	51.86124E-1    00.00000E+0    30.87008E+2    00.00000E+0    00.00000E+0    
+4 Cl- + Hg+2 = HgCl4-2
+      log_k 15.54 #05POW/BRO
+      delta_h -59.1 #kJ/mol 05POW/BRO
+#     Enthalpy of formation: -557.210  kJ/mol
+      -analytic 51.86124E-1 00E+0 30.87008E+2 00E+0 00E+0
 
--1.000H+       +1.000H2(PO4)- +1.000Hg+2     = HgHPO4
-      log_k       +2.86             #05POW/BRO
-      -analytic 	28.60000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+- H+ + H2(PO4)- + Hg+2 = HgHPO4
+      log_k 2.86 #05POW/BRO
+      -analytic 28.6E-1 00E+0 00E+0 00E+0 00E+0
 
--2.000H+       +1.000H2(PO4)- +1.000Hg+2     = HgPO4-
-      log_k       -2.63             #05POW/BRO
-      -analytic 	-26.30000E-1   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+- 2 H+ + H2(PO4)- + Hg+2 = HgPO4-
+      log_k -2.63 #05POW/BRO
+      -analytic -26.3E-1 00E+0 00E+0 00E+0 00E+0
 
--1.000H+       +1.000HS-      +1.000Hg+2     = HgS
-      log_k       +26.50            #99BEN/GIL
-      -analytic 	26.50000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+- H+ + HS- + Hg+2 = HgS
+      log_k 26.5 #99BEN/GIL
+      -analytic 26.5E+0 00E+0 00E+0 00E+0 00E+0
 
--1.000H+       +2.000HS-      +1.000Hg+2     = HgS(HS)-
-      log_k       +32.00            #99BEN/GIL
-      -analytic 	32.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+- H+ + 2 HS- + Hg+2 = HgS(HS)-
+      log_k 32 #99BEN/GIL
+      -analytic 32E+0 00E+0 00E+0 00E+0 00E+0
 
--2.000H+       +2.000HS-      +1.000Hg+2     = HgS2-2
-      log_k       +23.50            #99BEN/GIL
-      -analytic 	23.50000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+- 2 H+ + 2 HS- + Hg+2 = HgS2-2
+      log_k 23.5 #99BEN/GIL
+      -analytic 23.5E+0 00E+0 00E+0 00E+0 00E+0
 
-+1.000SO4-2    +1.000Hg+2     = HgSO4
-      log_k       +2.68             #05POW/BRO
-      -analytic 	26.80000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+SO4-2 + Hg+2 = HgSO4
+      log_k 2.68 #05POW/BRO
+      -analytic 26.8E-1 00E+0 00E+0 00E+0 00E+0
 
-+1.000H+       +1.000MoO4-2   = HMoO4-
-      log_k       +4.11             #68SAS/SIL, 64AVE/ANA
-      delta_h     +58.576   #kJ/mol 68ARN/SZI in 76BAE/MES
-#     Enthalpy of formation: -938.424  kJ/mol  
-      -analytic 	14.37207E+0    00.00000E+0    -30.59638E+2   00.00000E+0    00.00000E+0    
+H+ + MoO4-2 = HMoO4-
+      log_k 4.11 #68SAS/SIL, 64AVE/ANA
+      delta_h 58.576 #kJ/mol 68ARN/SZI in 76BAE/MES
+#     Enthalpy of formation: -938.424  kJ/mol
+      -analytic 14.37207E+0 00E+0 -30.59638E+2 00E+0 00E+0
 
-+1.000Ho+3     +1.000CO3-2    = Ho(CO3)+
-      log_k       +8.00             #95SPA/BRU
-      delta_h     -55.444   #kJ/mol 
-#     Enthalpy of formation: -1437.717 kJ/mol  
-      -analytic 	-17.13372E-1   00.00000E+0    28.96042E+2    00.00000E+0    00.00000E+0    
+Ho+3 + CO3-2 = Ho(CO3)+
+      log_k 8 #95SPA/BRU
+      delta_h -55.444 #kJ/mol
+#     Enthalpy of formation: -1437.717 kJ/mol
+      -analytic -17.13372E-1 00E+0 28.96042E+2 00E+0 00E+0
 
-+1.000Ho+3     +2.000CO3-2    = Ho(CO3)2-
-      log_k       +13.30            #95SPA/BRU
-      -analytic 	13.30000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+Ho+3 + 2 CO3-2 = Ho(CO3)2-
+      log_k 13.3 #95SPA/BRU
+      -analytic 13.3E+0 00E+0 00E+0 00E+0 00E+0
 
-+1.000Ho+3     +3.000CO3-2    = Ho(CO3)3-3
-      log_k       +14.80            #05VER/VIT2
-      -analytic 	14.80000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+Ho+3 + 3 CO3-2 = Ho(CO3)3-3
+      log_k 14.8 #05VER/VIT2
+      -analytic 14.8E+0 00E+0 00E+0 00E+0 00E+0
 
-+1.000Ho+3     +1.000H2(PO4)- = Ho(H2PO4)+2
-      log_k       +2.30             #95SPA/BRU
-      -analytic 	23.00000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+Ho+3 + H2(PO4)- = Ho(H2PO4)+2
+      log_k 2.3 #95SPA/BRU
+      -analytic 23E-1 00E+0 00E+0 00E+0 00E+0
 
-+1.000H+       +1.000Ho+3     +1.000CO3-2    = Ho(HCO3)+2
-      log_k       +12.50            #95SPA/BRU
-      -analytic 	12.50000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+H+ + Ho+3 + CO3-2 = Ho(HCO3)+2
+      log_k 12.5 #95SPA/BRU
+      -analytic 12.5E+0 00E+0 00E+0 00E+0 00E+0
 
--1.000H+       +1.000Ho+3     +1.000H2(PO4)- = Ho(HPO4)+
-      log_k       -1.41             #95SPA/BRU
-      -analytic 	-14.10000E-1   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+- H+ + Ho+3 + H2(PO4)- = Ho(HPO4)+
+      log_k -1.41 #95SPA/BRU
+      -analytic -14.1E-1 00E+0 00E+0 00E+0 00E+0
 
--2.000H+       +1.000Ho+3     +2.000H2(PO4)- = Ho(HPO4)2-
-      log_k       -4.52             #95SPA/BRU
-      -analytic 	-45.20000E-1   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+- 2 H+ + Ho+3 + 2 H2(PO4)- = Ho(HPO4)2-
+      log_k -4.52 #95SPA/BRU
+      -analytic -45.2E-1 00E+0 00E+0 00E+0 00E+0
 
-+1.000Ho+3     +1.000NO3-     = Ho(NO3)+2
-      log_k       +0.50             #95SPA/BRU
-      -analytic 	50.00000E-2    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+Ho+3 + NO3- = Ho(NO3)+2
+      log_k 0.5 #95SPA/BRU
+      -analytic 50E-2 00E+0 00E+0 00E+0 00E+0
 
--1.000H+       +1.000Ho+3     +1.000H2O      = Ho(OH)+2
-      log_k       -7.90             #95SPA/BRU
-      delta_h     +53.296   #kJ/mol 
-#     Enthalpy of formation: -939.576  kJ/mol  
-      -analytic 	14.37058E-1    00.00000E+0    -27.83844E+2   00.00000E+0    00.00000E+0    
+- H+ + Ho+3 + H2O = Ho(OH)+2
+      log_k -7.9 #95SPA/BRU
+      delta_h 53.296 #kJ/mol
+#     Enthalpy of formation: -939.576  kJ/mol
+      -analytic 14.37058E-1 00E+0 -27.83844E+2 00E+0 00E+0
 
--2.000H+       +1.000Ho+3     +2.000H2O      = Ho(OH)2+
-      log_k       -15.70            #07NEC/ALT2
-      delta_h     +105.862  #kJ/mol 
-#     Enthalpy of formation: -1172.840 kJ/mol  
-      -analytic 	28.46226E-1    00.00000E+0    -55.29557E+2   00.00000E+0    00.00000E+0    
+- 2 H+ + Ho+3 + 2 H2O = Ho(OH)2+
+      log_k -15.7 #07NEC/ALT2
+      delta_h 105.862 #kJ/mol
+#     Enthalpy of formation: -1172.840 kJ/mol
+      -analytic 28.46226E-1 00E+0 -55.29557E+2 00E+0 00E+0
 
--3.000H+       +1.000Ho+3     +3.000H2O      = Ho(OH)3
-      log_k       -26.20            #07NEC/ALT2
-      delta_h     +164.617  #kJ/mol 
-#     Enthalpy of formation: -1399.915 kJ/mol  
-      -analytic 	26.39660E-1    00.00000E+0    -85.98545E+2   00.00000E+0    00.00000E+0    
+- 3 H+ + Ho+3 + 3 H2O = Ho(OH)3
+      log_k -26.2 #07NEC/ALT2
+      delta_h 164.617 #kJ/mol
+#     Enthalpy of formation: -1399.915 kJ/mol
+      -analytic 26.3966E-1 00E+0 -85.98545E+2 00E+0 00E+0
 
--4.000H+       +1.000Ho+3     +4.000H2O      = Ho(OH)4-
-      log_k       -40.70            #07NEC/ALT2
-      delta_h     +236.939  #kJ/mol 
-#     Enthalpy of formation: -1613.422 kJ/mol  
-      -analytic 	80.99309E-2    00.00000E+0    -12.37619E+3   00.00000E+0    00.00000E+0    
+- 4 H+ + Ho+3 + 4 H2O = Ho(OH)4-
+      log_k -40.7 #07NEC/ALT2
+      delta_h 236.939 #kJ/mol
+#     Enthalpy of formation: -1613.422 kJ/mol
+      -analytic 80.99309E-2 00E+0 -12.37619E+3 00E+0 00E+0
 
--2.000H+       +1.000Ho+3     +1.000H2(PO4)- = Ho(PO4)
-      log_k       -6.96             #95SPA/BRU
-      -analytic 	-69.60000E-1   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+- 2 H+ + Ho+3 + H2(PO4)- = Ho(PO4)
+      log_k -6.96 #95SPA/BRU
+      -analytic -69.6E-1 00E+0 00E+0 00E+0 00E+0
 
--4.000H+       +1.000Ho+3     +2.000H2(PO4)- = Ho(PO4)2-3
-      log_k       -17.82            #95SPA/BRU
-      -analytic 	-17.82000E+0   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+- 4 H+ + Ho+3 + 2 H2(PO4)- = Ho(PO4)2-3
+      log_k -17.82 #95SPA/BRU
+      -analytic -17.82E+0 00E+0 00E+0 00E+0 00E+0
 
-+1.000Ho+3     +1.000SO4-2    = Ho(SO4)+
-      log_k       +3.40             #95SPA/BRU
-      delta_h     +15.384   #kJ/mol 
-#     Enthalpy of formation: -1600.998 kJ/mol  
-      -analytic 	60.95161E-1    00.00000E+0    -80.35623E+1   00.00000E+0    00.00000E+0    
+Ho+3 + SO4-2 = Ho(SO4)+
+      log_k 3.4 #95SPA/BRU
+      delta_h 15.384 #kJ/mol
+#     Enthalpy of formation: -1600.998 kJ/mol
+      -analytic 60.95161E-1 00E+0 -80.35623E+1 00E+0 00E+0
 
-+1.000Ho+3     +2.000SO4-2    = Ho(SO4)2-
-      log_k       +4.90             #95SPA/BRU
-      delta_h     +23.668   #kJ/mol 
-#     Enthalpy of formation: -2502.054 kJ/mol  
-      -analytic 	90.46456E-1    00.00000E+0    -12.36266E+2   00.00000E+0    00.00000E+0    
+Ho+3 + 2 SO4-2 = Ho(SO4)2-
+      log_k 4.9 #95SPA/BRU
+      delta_h 23.668 #kJ/mol
+#     Enthalpy of formation: -2502.054 kJ/mol
+      -analytic 90.46456E-1 00E+0 -12.36266E+2 00E+0 00E+0
 
-+1.000Ho+3     +1.000Cl-      = HoCl+2
-      log_k       +0.74             #Original data from 01LUO/BYR and 04LUO/BYR
-      delta_h     +7.959    #kJ/mol 
-#     Enthalpy of formation: -866.163  kJ/mol  
-      -analytic 	21.34357E-1    00.00000E+0    -41.57275E+1   00.00000E+0    00.00000E+0    
+Ho+3 + Cl- = HoCl+2
+      log_k 0.74 #Original data from 01LUO/BYR and 04LUO/BYR
+      delta_h 7.959 #kJ/mol
+#     Enthalpy of formation: -866.163  kJ/mol
+      -analytic 21.34357E-1 00E+0 -41.57275E+1 00E+0 00E+0
 
-+1.000Ho+3     +2.000Cl-      = HoCl2+
-      log_k       -0.29             #81TUR/WHI
-      delta_h     +25.862   #kJ/mol 
-#     Enthalpy of formation: -1015.340 kJ/mol  
-      -analytic 	42.40828E-1    00.00000E+0    -13.50866E+2   00.00000E+0    00.00000E+0    
+Ho+3 + 2 Cl- = HoCl2+
+      log_k -0.29 #81TUR/WHI
+      delta_h 25.862 #kJ/mol
+#     Enthalpy of formation: -1015.340 kJ/mol
+      -analytic 42.40828E-1 00E+0 -13.50866E+2 00E+0 00E+0
 
-+1.000Ho+3     +1.000F-       = HoF+2
-      log_k       +4.33             #07LUO/BYR
-      delta_h     +10.020   #kJ/mol 04LUO/MIL
-#     Enthalpy of formation: -1032.372 kJ/mol  
-      -analytic 	60.85429E-1    00.00000E+0    -52.33811E+1   00.00000E+0    00.00000E+0    
+Ho+3 + F- = HoF+2
+      log_k 4.33 #07LUO/BYR
+      delta_h 10.02 #kJ/mol 04LUO/MIL
+#     Enthalpy of formation: -1032.372 kJ/mol
+      -analytic 60.85429E-1 00E+0 -52.33811E+1 00E+0 00E+0
 
-+1.000Ho+3     +2.000F-       = HoF2+
-      log_k       +6.52             #Original data from 99SCH/BYR and 04LUO/BYR
-      delta_h     +21.110   #kJ/mol 04LUO/MIL
-#     Enthalpy of formation: -1356.632 kJ/mol  
-      -analytic 	10.21831E+0    00.00000E+0    -11.02652E+2   00.00000E+0    00.00000E+0    
+Ho+3 + 2 F- = HoF2+
+      log_k 6.52 #Original data from 99SCH/BYR and 04LUO/BYR
+      delta_h 21.11 #kJ/mol 04LUO/MIL
+#     Enthalpy of formation: -1356.632 kJ/mol
+      -analytic 10.21831E+0 00E+0 -11.02652E+2 00E+0 00E+0
 
--1.000H+       +1.000Ho+3     +1.000H4(SiO4) = HoSiO(OH)3+2
-      log_k       -2.62             #Original data from 07THA/SIN and 96JEN/CHO1
-      -analytic 	-26.20000E-1   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+- H+ + Ho+3 + H4(SiO4) = HoSiO(OH)3+2
+      log_k -2.62 #Original data from 07THA/SIN and 96JEN/CHO1
+      -analytic -26.2E-1 00E+0 00E+0 00E+0 00E+0
 
-+1.000H+       +1.000Phthalat-2 = HPhthalat-
-      log_k       +5.34             #10RIC/SAB1
-      -analytic 	53.40000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+H+ + Phthalat-2 = HPhthalat-
+      log_k 5.34 #10RIC/SAB1
+      -analytic 53.4E-1 00E+0 00E+0 00E+0 00E+0
 
--1.000H+       +1.000H2(PO4)- = HPO4-2
-      log_k       -7.21             
-      delta_h     +3.600    #kJ/mol 
+- H+ + H2(PO4)- = HPO4-2
+      log_k -7.21
+      delta_h 3.6 #kJ/mol
 #     Enthalpy of formation: -1299.000 kJ/mol  89COX/WAG
-      -analytic 	-65.79307E-1   00.00000E+0    -18.80411E+1   00.00000E+0    00.00000E+0    
+      -analytic -65.79307E-1 00E+0 -18.80411E+1 00E+0 00E+0
 
-+1.000H+       +1.000S2O4-2   = HS2O4-
-      log_k       +2.50             #04CHI
-      delta_h     +3.818    #kJ/mol 
-#     Enthalpy of formation: -749.683  kJ/mol  
-      -analytic 	31.68885E-1    00.00000E+0    -19.94280E+1   00.00000E+0    00.00000E+0    
+H+ + S2O4-2 = HS2O4-
+      log_k 2.5 #04CHI
+      delta_h 3.818 #kJ/mol
+#     Enthalpy of formation: -749.683  kJ/mol
+      -analytic 31.68885E-1 00E+0 -19.9428E+1 00E+0 00E+0
 
--1.000H+       -2.000e-       +1.000SO4-2    +1.000H2O      = HSO5-
-      log_k       -60.21            
-      delta_h     +419.540  #kJ/mol 
+- H+ - 2 e- + SO4-2 + H2O = HSO5-
+      log_k -60.21
+      delta_h 419.54 #kJ/mol
 #     Enthalpy of formation: -775.630  kJ/mol  88SHO/HEL
-      -analytic 	13.29025E+0    00.00000E+0    -21.91410E+3   00.00000E+0    00.00000E+0    
+      -analytic 13.29025E+0 00E+0 -21.9141E+3 00E+0 00E+0
 
--2.000e-       +3.000I-       = I3-
-      log_k       -18.17            
-      delta_h     +118.877  #kJ/mol 
+- 2 e- + 3 I- = I3-
+      log_k -18.17
+      delta_h 118.877 #kJ/mol
 #     Enthalpy of formation: -51.463   kJ/mol  92JOH/OEL
-      -analytic 	26.56356E-1    00.00000E+0    -62.09378E+2   00.00000E+0    00.00000E+0    
+      -analytic 26.56356E-1 00E+0 -62.09378E+2 00E+0 00E+0
 
--2.000e-       +2.000Cl-      +1.000I-       = ICl2-
-      log_k       -26.80            #96FAL/REA
-      -analytic 	-26.80000E+0   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+- 2 e- + 2 Cl- + I- = ICl2-
+      log_k -26.8 #96FAL/REA
+      -analytic -26.8E+0 00E+0 00E+0 00E+0 00E+0
 
--2.000H+       -2.000e-       +1.000I-       +1.000H2O      = IO-
-      log_k       -44.00            #96FAL/REA
-      -analytic 	-44.00000E+0   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+- 2 H+ - 2 e- + I- + H2O = IO-
+      log_k -44 #96FAL/REA
+      -analytic -44E+0 00E+0 00E+0 00E+0 00E+0
 
--8.000H+       -8.000e-       +1.000I-       +4.000H2O      = IO4-
-      log_k       -164.98           
-      delta_h     +1048.639 #kJ/mol 
+- 8 H+ - 8 e- + I- + 4 H2O = IO4-
+      log_k -164.98
+      delta_h 1048.639 #kJ/mol
 #     Enthalpy of formation: -151.461  kJ/mol  92JOH/OEL
-      -analytic 	18.73367E+0    00.00000E+0    -54.77423E+3   00.00000E+0    00.00000E+0    
+      -analytic 18.73367E+0 00E+0 -54.77423E+3 00E+0 00E+0
 
-+1.000K+       +1.000Edta-4   = K(Edta)-3
-      log_k       +1.80             #05HUM/AND
-      -analytic 	18.00000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+K+ + Edta-4 = K(Edta)-3
+      log_k 1.8 #05HUM/AND
+      -analytic 18E-1 00E+0 00E+0 00E+0 00E+0
 
-+1.000K+       +1.000H+       +1.000Nta-3    = K(HNta)-
-      log_k       +10.30            #95AKR/BOU
-      -analytic 	10.30000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+K+ + H+ + Nta-3 = K(HNta)-
+      log_k 10.3 #95AKR/BOU
+      -analytic 10.3E+0 00E+0 00E+0 00E+0 00E+0
 
-+1.000K+       -1.000H+       +1.000H2(PO4)- = K(HPO4)-
-      log_k       -6.40             #97MAR/SMI
-      delta_h     +31.589   #kJ/mol 97MAR/SMI
-#     Enthalpy of formation: -1523.151 kJ/mol  
-      -analytic 	-86.58448E-2   00.00000E+0    -16.50008E+2   00.00000E+0    00.00000E+0    
+K+ - H+ + H2(PO4)- = K(HPO4)-
+      log_k -6.4 #97MAR/SMI
+      delta_h 31.589 #kJ/mol 97MAR/SMI
+#     Enthalpy of formation: -1523.151 kJ/mol
+      -analytic -86.58448E-2 00E+0 -16.50008E+2 00E+0 00E+0
 
-+1.000K+       +1.000IO3-     = K(IO3)
-      log_k       +0.02             #estimation NEA87     08/2/95
-      -analytic 	20.00000E-3    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+K+ + IO3- = K(IO3)
+      log_k 0.02 #estimation NEA87 08/2/95
+      -analytic 20E-3 00E+0 00E+0 00E+0 00E+0
 
-+1.000K+       +1.000Nta-3    = K(Nta)-2
-      log_k       +1.30             #95AKR/BOU
-      -analytic 	13.00000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+K+ + Nta-3 = K(Nta)-2
+      log_k 1.3 #95AKR/BOU
+      -analytic 13E-1 00E+0 00E+0 00E+0 00E+0
 
-+1.000K+       +1.000Pyrophos-4 = K(Pyrophos)-3
-      log_k       +2.10             #76MAR/SMI
-      delta_h     +7.113    #kJ/mol 76MAR/SMI
-      -analytic 	33.46144E-1    00.00000E+0    -37.15379E+1   00.00000E+0    00.00000E+0    
+K+ + Pyrophos-4 = K(Pyrophos)-3
+      log_k 2.1 #76MAR/SMI
+      delta_h 7.113 #kJ/mol 76MAR/SMI
+      -analytic 33.46144E-1 00E+0 -37.15379E+1 00E+0 00E+0
 
-+1.000K+       +1.000I-       = KI
-      log_k       -1.57             
-      delta_h     +9.011    #kJ/mol 
+K+ + I- = KI
+      log_k -1.57
+      delta_h 9.011 #kJ/mol
 #     Enthalpy of formation: -299.909  kJ/mol  92JOH/OEL
-      -analytic 	86.59435E-4    00.00000E+0    -47.06773E+1   00.00000E+0    00.00000E+0    
+      -analytic 86.59435E-4 00E+0 -47.06773E+1 00E+0 00E+0
 
-+1.000K+       -2.000H+       +1.000H2(PO4)- = KPO4-2
-      log_k       -18.26            #97MAR/SMI
-      -analytic 	-18.26000E+0   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+K+ - 2 H+ + H2(PO4)- = KPO4-2
+      log_k -18.26 #97MAR/SMI
+      -analytic -18.26E+0 00E+0 00E+0 00E+0 00E+0
 
-+1.000Mg+2     +1.000Cit-3    = Mg(Cit)-
-      log_k       +4.81             #05HUM/AND
-      -analytic 	48.10000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+Mg+2 + Cit-3 = Mg(Cit)-
+      log_k 4.81 #05HUM/AND
+      -analytic 48.1E-1 00E+0 00E+0 00E+0 00E+0
 
-+1.000Mg+2     +1.000CO3-2    = Mg(CO3)
-      log_k       +2.98             #97SVE/SHO
-      delta_h     +8.810    #kJ/mol 
-#     Enthalpy of formation: -1133.420 kJ/mol  
-      -analytic 	45.23446E-1    00.00000E+0    -46.01783E+1   00.00000E+0    00.00000E+0    
+Mg+2 + CO3-2 = Mg(CO3)
+      log_k 2.98 #97SVE/SHO
+      delta_h 8.81 #kJ/mol
+#     Enthalpy of formation: -1133.420 kJ/mol
+      -analytic 45.23446E-1 00E+0 -46.01783E+1 00E+0 00E+0
 
-+1.000Mg+2     +1.000Edta-4   = Mg(Edta)-2
-      log_k       +10.90            #05HUM/AND
-      delta_h     +19.800   #kJ/mol 05HUM/AND
-#     Enthalpy of formation: -2152.000 kJ/mol  
-      -analytic 	14.36881E+0    00.00000E+0    -10.34226E+2   00.00000E+0    00.00000E+0    
+Mg+2 + Edta-4 = Mg(Edta)-2
+      log_k 10.9 #05HUM/AND
+      delta_h 19.8 #kJ/mol 05HUM/AND
+#     Enthalpy of formation: -2152.000 kJ/mol
+      -analytic 14.36881E+0 00E+0 -10.34226E+2 00E+0 00E+0
 
-+1.000Mg+2     +2.000H+       +1.000Cit-3    = Mg(H2Cit)+
-      log_k       +12.45            #05HUM/AND
-      -analytic 	12.45000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+Mg+2 + 2 H+ + Cit-3 = Mg(H2Cit)+
+      log_k 12.45 #05HUM/AND
+      -analytic 12.45E+0 00E+0 00E+0 00E+0 00E+0
 
-+1.000Mg+2     +1.000H2(PO4)- = Mg(H2PO4)+
-      log_k       +1.17             #81TUR/WHI
-      delta_h     +13.514   #kJ/mol 96BOU1
-#     Enthalpy of formation: -1756.086 kJ/mol  
-      -analytic 	35.37551E-1    00.00000E+0    -70.58854E+1   00.00000E+0    00.00000E+0    
+Mg+2 + H2(PO4)- = Mg(H2PO4)+
+      log_k 1.17 #81TUR/WHI
+      delta_h 13.514 #kJ/mol 96BOU1
+#     Enthalpy of formation: -1756.086 kJ/mol
+      -analytic 35.37551E-1 00E+0 -70.58854E+1 00E+0 00E+0
 
-+1.000Mg+2     -1.000H+       +1.000H4(SiO4) = Mg(H3SiO4)+
-      log_k       -8.58             #97SVE/SHO
-      delta_h     +27.114   #kJ/mol 
-#     Enthalpy of formation: -1901.080 kJ/mol  
-      -analytic 	-38.29831E-1   00.00000E+0    -14.16263E+2   00.00000E+0    00.00000E+0    
+Mg+2 - H+ + H4(SiO4) = Mg(H3SiO4)+
+      log_k -8.58 #97SVE/SHO
+      delta_h 27.114 #kJ/mol
+#     Enthalpy of formation: -1901.080 kJ/mol
+      -analytic -38.29831E-1 00E+0 -14.16263E+2 00E+0 00E+0
 
-+1.000Mg+2     +1.000H+       +1.000Cit-3    = Mg(HCit)
-      log_k       +8.96             #05HUM/AND
-      -analytic 	89.60000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+Mg+2 + H+ + Cit-3 = Mg(HCit)
+      log_k 8.96 #05HUM/AND
+      -analytic 89.6E-1 00E+0 00E+0 00E+0 00E+0
 
-+1.000Mg+2     +1.000H+       +1.000CO3-2    = Mg(HCO3)+
-      log_k       +11.37            #95SHO/KOR
-      delta_h     -12.888   #kJ/mol 
-#     Enthalpy of formation: -1155.118 kJ/mol  
-      -analytic 	91.12119E-1    00.00000E+0    67.31871E+1    00.00000E+0    00.00000E+0    
+Mg+2 + H+ + CO3-2 = Mg(HCO3)+
+      log_k 11.37 #95SHO/KOR
+      delta_h -12.888 #kJ/mol
+#     Enthalpy of formation: -1155.118 kJ/mol
+      -analytic 91.12119E-1 00E+0 67.31871E+1 00E+0 00E+0
 
-+1.000Mg+2     +1.000H+       +1.000Edta-4   = Mg(HEdta)-
-      log_k       +15.40            #05HUM/AND
-      -analytic 	15.40000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+Mg+2 + H+ + Edta-4 = Mg(HEdta)-
+      log_k 15.4 #05HUM/AND
+      -analytic 15.4E+0 00E+0 00E+0 00E+0 00E+0
 
-+1.000Mg+2     +1.000HGlu-    = Mg(HGlu)+
-      log_k       +0.81             #19KUT/DUD
-      -analytic 	81.00000E-2    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+Mg+2 + HGlu- = Mg(HGlu)+
+      log_k 0.81 #19KUT/DUD
+      -analytic 81E-2 00E+0 00E+0 00E+0 00E+0
 
-+1.000Mg+2     +1.000HIsa-    = Mg(HIsa)+
-      log_k       +0.81             #Analogy with Mg(HGlu)+
-      -analytic 	81.00000E-2    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+Mg+2 + HIsa- = Mg(HIsa)+
+      log_k 0.81 #Analogy with Mg(HGlu)+
+      -analytic 81E-2 00E+0 00E+0 00E+0 00E+0
 
-+1.000Mg+2     +1.000H+       +1.000Malonate-2 = Mg(HMalonate)+
-      log_k       +7.05             #13GRI/CAM
-      -analytic 	70.50000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+Mg+2 + H+ + Malonate-2 = Mg(HMalonate)+
+      log_k 7.05 #13GRI/CAM
+      -analytic 70.5E-1 00E+0 00E+0 00E+0 00E+0
 
-+1.000Mg+2     -1.000H+       +1.000H2(PO4)- = Mg(HPO4)
-      log_k       -4.30             #76SMI/MAR
-      delta_h     +16.152   #kJ/mol 76SMI/MAR
-#     Enthalpy of formation: -1753.448 kJ/mol  
-      -analytic 	-14.70291E-1   00.00000E+0    -84.36777E+1   00.00000E+0    00.00000E+0    
+Mg+2 - H+ + H2(PO4)- = Mg(HPO4)
+      log_k -4.3 #76SMI/MAR
+      delta_h 16.152 #kJ/mol 76SMI/MAR
+#     Enthalpy of formation: -1753.448 kJ/mol
+      -analytic -14.70291E-1 00E+0 -84.36777E+1 00E+0 00E+0
 
-+1.000Mg+2     +1.000H+       +1.000Succinat-2 = Mg(HSuccinat)+
-      log_k       +6.72             #13GRI/CAM
-      -analytic 	67.20000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+Mg+2 + H+ + Succinat-2 = Mg(HSuccinat)+
+      log_k 6.72 #13GRI/CAM
+      -analytic 67.2E-1 00E+0 00E+0 00E+0 00E+0
 
-+1.000Mg+2     +1.000IO3-     = Mg(IO3)+
-      log_k       +0.70             #estimation NEA87     08/2/95 ;
-      -analytic 	70.00000E-2    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+Mg+2 + IO3- = Mg(IO3)+
+      log_k 0.7 #estimation NEA87 08/2/95
+      -analytic 70E-2 00E+0 00E+0 00E+0 00E+0
 
-+1.000Mg+2     +1.000Malonate-2 = Mg(Malonate)
-      log_k       +2.86             #76KLA/OST
-      -analytic 	28.60000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+Mg+2 + Malonate-2 = Mg(Malonate)
+      log_k 2.86 #76KLA/OST
+      -analytic 28.6E-1 00E+0 00E+0 00E+0 00E+0
 
-+1.000Mg+2     +1.000NH3      = Mg(NH3)+2
-      log_k       +0.10             
-      delta_h     +0.022    #kJ/mol 
+Mg+2 + NH3 = Mg(NH3)+2
+      log_k 0.1
+      delta_h 0.022 #kJ/mol
 #     Enthalpy of formation: -548.148  kJ/mol  03-91 MINTEQL-PSI
-      -analytic 	10.38542E-2    00.00000E+0    -11.49140E-1   00.00000E+0    00.00000E+0    
+      -analytic 10.38542E-2 00E+0 -11.4914E-1 00E+0 00E+0
 
-+1.000Mg+2     +2.000NH3      = Mg(NH3)2+2
-      log_k       +0.00             
-      delta_h     +0.044    #kJ/mol 
+Mg+2 + 2 NH3 = Mg(NH3)2+2
+      log_k 0
+      delta_h 0.044 #kJ/mol
 #     Enthalpy of formation: -629.296  kJ/mol  03-91 MINTEQL-PSI
-      -analytic 	77.08469E-4    00.00000E+0    -22.98280E-1   00.00000E+0    00.00000E+0    
+      -analytic 77.08469E-4 00E+0 -22.9828E-1 00E+0 00E+0
 
-+1.000Mg+2     +3.000NH3      = Mg(NH3)3+2
-      log_k       -0.30             
-      delta_h     +0.066    #kJ/mol 
+Mg+2 + 3 NH3 = Mg(NH3)3+2
+      log_k -0.3
+      delta_h 0.066 #kJ/mol
 #     Enthalpy of formation: -710.444  kJ/mol  03-91 MINTEQL-PSI
-      -analytic 	-28.84373E-2   00.00000E+0    -34.47420E-1   00.00000E+0    00.00000E+0    
+      -analytic -28.84373E-2 00E+0 -34.4742E-1 00E+0 00E+0
 
-+1.000Mg+2     +4.000NH3      = Mg(NH3)4+2
-      log_k       -1.00             
-      delta_h     +0.088    #kJ/mol 
+Mg+2 + 4 NH3 = Mg(NH3)4+2
+      log_k -1
+      delta_h 0.088 #kJ/mol
 #     Enthalpy of formation: -791.592  kJ/mol  03-91 MINTEQL-PSI
-      -analytic 	-98.45831E-2   00.00000E+0    -45.96560E-1   00.00000E+0    00.00000E+0    
+      -analytic -98.45831E-2 00E+0 -45.9656E-1 00E+0 00E+0
 
-+1.000Mg+2     +1.000Nta-3    = Mg(Nta)-
-      log_k       +6.79             #95AKR/BOU
-      -analytic 	67.90000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+Mg+2 + Nta-3 = Mg(Nta)-
+      log_k 6.79 #95AKR/BOU
+      -analytic 67.9E-1 00E+0 00E+0 00E+0 00E+0
 
-+1.000Mg+2     -1.000H+       +1.000HGlu-    +1.000H2O      = Mg(OH)(HGlu)
-      log_k       -9.10             #19KUT/DUD
-      -analytic 	-91.00000E-1   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+Mg+2 - H+ + HGlu- + H2O = Mg(OH)(HGlu)
+      log_k -9.1 #19KUT/DUD
+      -analytic -91E-1 00E+0 00E+0 00E+0 00E+0
 
-+1.000Mg+2     -1.000H+       +1.000HIsa-    +1.000H2O      = Mg(OH)(HIsa)
-      log_k       -9.10             #Analogy with Mg(OH)(HGlu)
-      -analytic 	-91.00000E-1   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+Mg+2 - H+ + HIsa- + H2O = Mg(OH)(HIsa)
+      log_k -9.1 #Analogy with Mg(OH)(HGlu)
+      -analytic -91E-1 00E+0 00E+0 00E+0 00E+0
 
-+1.000Mg+2     -1.000H+       +1.000H2O      = Mg(OH)+
-      log_k       -11.68            #97SHO/SAS2; Uncertainty to include available data.
-      delta_h     +62.834   #kJ/mol 
-#     Enthalpy of formation: -689.995  kJ/mol  
-      -analytic 	-67.19557E-2   00.00000E+0    -32.82048E+2   00.00000E+0    00.00000E+0    
+Mg+2 - H+ + H2O = Mg(OH)+
+      log_k -11.68 #97SHO/SAS2; Uncertainty to include available data.
+      delta_h 62.834 #kJ/mol
+#     Enthalpy of formation: -689.995  kJ/mol
+      -analytic -67.19557E-2 00E+0 -32.82048E+2 00E+0 00E+0
 
-+1.000Mg+2     -2.000H+       +1.000HGlu-    +2.000H2O      = Mg(OH)2(HGlu)-
-      log_k       -20.44            #19KUT/DUD
-      -analytic 	-20.44000E+0   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+Mg+2 - 2 H+ + HGlu- + 2 H2O = Mg(OH)2(HGlu)-
+      log_k -20.44 #19KUT/DUD
+      -analytic -20.44E+0 00E+0 00E+0 00E+0 00E+0
 
-+1.000Mg+2     -2.000H+       +1.000HIsa-    +2.000H2O      = Mg(OH)2(HIsa)-
-      log_k       -20.44            #Analogy with Mg(OH)2(HGlu)-
-      -analytic 	-20.44000E+0   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+Mg+2 - 2 H+ + HIsa- + 2 H2O = Mg(OH)2(HIsa)-
+      log_k -20.44 #Analogy with Mg(OH)2(HGlu)-
+      -analytic -20.44E+0 00E+0 00E+0 00E+0 00E+0
 
-+1.000Mg+2     +1.000Ox-2     = Mg(Ox)
-      log_k       +3.56             #05HUM/AND
-      -analytic 	35.60000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+Mg+2 + Ox-2 = Mg(Ox)
+      log_k 3.56 #05HUM/AND
+      -analytic 35.6E-1 00E+0 00E+0 00E+0 00E+0
 
-+1.000Mg+2     +2.000Ox-2     = Mg(Ox)2-2
-      log_k       +5.17             #05HUM/AND
-      -analytic 	51.70000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+Mg+2 + 2 Ox-2 = Mg(Ox)2-2
+      log_k 5.17 #05HUM/AND
+      -analytic 51.7E-1 00E+0 00E+0 00E+0 00E+0
 
-+1.000Mg+2     -2.000H+       +1.000H2(PO4)- = Mg(PO4)-
-      log_k       -14.71            #81TUR/WHI
-      delta_h     +31.170   #kJ/mol 96BOU1
-#     Enthalpy of formation: -1738.430 kJ/mol  
-      -analytic 	-92.49250E-1   00.00000E+0    -16.28122E+2   00.00000E+0    00.00000E+0    
+Mg+2 - 2 H+ + H2(PO4)- = Mg(PO4)-
+      log_k -14.71 #81TUR/WHI
+      delta_h 31.17 #kJ/mol 96BOU1
+#     Enthalpy of formation: -1738.430 kJ/mol
+      -analytic -92.4925E-1 00E+0 -16.28122E+2 00E+0 00E+0
 
-+1.000Mg+2     +1.000Pyrophos-4 = Mg(Pyrophos)-2
-      log_k       +7.20             #76SMI/MAR
-      delta_h     +12.540   #kJ/mol 
-      -analytic 	93.96914E-1    00.00000E+0    -65.50098E+1   00.00000E+0    00.00000E+0    
+Mg+2 + Pyrophos-4 = Mg(Pyrophos)-2
+      log_k 7.2 #76SMI/MAR
+      delta_h 12.54 #kJ/mol
+      -analytic 93.96914E-1 00E+0 -65.50098E+1 00E+0 00E+0
 
-+1.000Mg+2     +1.000S2O3-2   = Mg(S2O3)
-      log_k       +1.82             #76SMI/MAR
-      -analytic 	18.20000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+Mg+2 + S2O3-2 = Mg(S2O3)
+      log_k 1.82 #76SMI/MAR
+      -analytic 18.2E-1 00E+0 00E+0 00E+0 00E+0
 
-+1.000Mg+2     +1.000SeO4-2   = Mg(SeO4)
-      log_k       +2.20             #05OLI/NOL
-      delta_h     -6.614    #kJ/mol 
-#     Enthalpy of formation: -1077.114 kJ/mol  
-      -analytic 	10.41277E-1    00.00000E+0    34.54733E+1    00.00000E+0    00.00000E+0    
+Mg+2 + SeO4-2 = Mg(SeO4)
+      log_k 2.2 #05OLI/NOL
+      delta_h -6.614 #kJ/mol
+#     Enthalpy of formation: -1077.114 kJ/mol
+      -analytic 10.41277E-1 00E+0 34.54733E+1 00E+0 00E+0
 
-+1.000Mg+2     +1.000SO4-2    = Mg(SO4)
-      log_k       +2.23             #76SMI/MAR
-      delta_h     +5.858    #kJ/mol 76SMI/MAR
-#     Enthalpy of formation: -1370.482 kJ/mol  
-      -analytic 	32.56278E-1    00.00000E+0    -30.59847E+1   00.00000E+0    00.00000E+0    
+Mg+2 + SO4-2 = Mg(SO4)
+      log_k 2.23 #76SMI/MAR
+      delta_h 5.858 #kJ/mol 76SMI/MAR
+#     Enthalpy of formation: -1370.482 kJ/mol
+      -analytic 32.56278E-1 00E+0 -30.59847E+1 00E+0 00E+0
 
-+1.000Mg+2     +1.000Succinat-2 = Mg(Succinat)
-      log_k       +2.27             #13GRI/CAM
-      -analytic 	22.70000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+Mg+2 + Succinat-2 = Mg(Succinat)
+      log_k 2.27 #13GRI/CAM
+      -analytic 22.7E-1 00E+0 00E+0 00E+0 00E+0
 
-+2.000Mg+2     +1.000UO2+2    +3.000CO3-2    = Mg2UO2(CO3)3
-      log_k       +27.10            #20GRE/GAO
-      -analytic 	27.10000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+2 Mg+2 + UO2+2 + 3 CO3-2 = Mg2UO2(CO3)3
+      log_k 27.1 #20GRE/GAO
+      -analytic 27.1E+0 00E+0 00E+0 00E+0 00E+0
 
-+4.000Mg+2     -4.000H+       +4.000H2O      = Mg4(OH)4+4
-      log_k       -39.75            #76BAE/MES
-      delta_h     +229.186  #kJ/mol 
-#     Enthalpy of formation: -2782.132 kJ/mol  
-      -analytic 	40.16637E-2    00.00000E+0    -11.97122E+3   00.00000E+0    00.00000E+0    
+4 Mg+2 - 4 H+ + 4 H2O = Mg4(OH)4+4
+      log_k -39.75 #76BAE/MES
+      delta_h 229.186 #kJ/mol
+#     Enthalpy of formation: -2782.132 kJ/mol
+      -analytic 40.16637E-2 00E+0 -11.97122E+3 00E+0 00E+0
 
-+1.000Mg+2     +1.000B(OH)4-  = MgB(OH)4+
-      log_k       +1.60             #97CRO
-      -analytic 	16.00000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+Mg+2 + B(OH)4- = MgB(OH)4+
+      log_k 1.6 #97CRO
+      -analytic 16E-1 00E+0 00E+0 00E+0 00E+0
 
-+1.000Mg+2     +1.000Br-      = MgBr+
-      log_k       -0.14             #88CHA/NEW
-      -analytic 	-14.00000E-2   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+Mg+2 + Br- = MgBr+
+      log_k -0.14 #88CHA/NEW
+      -analytic -14E-2 00E+0 00E+0 00E+0 00E+0
 
-+1.000Mg+2     +1.000Cl-      = MgCl+
-      log_k       +0.35             #96BOU1
-      delta_h     -1.728    #kJ/mol 
-#     Enthalpy of formation: -635.808  kJ/mol  
-      -analytic 	47.26740E-3    00.00000E+0    90.25973E+0    00.00000E+0    00.00000E+0    
+Mg+2 + Cl- = MgCl+
+      log_k 0.35 #96BOU1
+      delta_h -1.728 #kJ/mol
+#     Enthalpy of formation: -635.808  kJ/mol
+      -analytic 47.2674E-3 00E+0 90.25973E+0 00E+0 00E+0
 
-+1.000Mg+2     +1.000F-       = MgF+
-      log_k       +1.80             #96BOU
-      delta_h     +13.389   #kJ/mol 96BOU
-#     Enthalpy of formation: -788.961  kJ/mol  
-      -analytic 	41.45652E-1    00.00000E+0    -69.93562E+1   00.00000E+0    00.00000E+0    
+Mg+2 + F- = MgF+
+      log_k 1.8 #96BOU
+      delta_h 13.389 #kJ/mol 96BOU
+#     Enthalpy of formation: -788.961  kJ/mol
+      -analytic 41.45652E-1 00E+0 -69.93562E+1 00E+0 00E+0
 
-+1.000Mg+2     +1.000I-       = MgI+
-      log_k       +0.18             #92JOH/OEL
-      -analytic 	18.00000E-2    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+Mg+2 + I- = MgI+
+      log_k 0.18 #92JOH/OEL
+      -analytic 18E-2 00E+0 00E+0 00E+0 00E+0
 
-+1.000Mg+2     +2.000I-       = MgI2
-      log_k       +0.03             #92JOH/OEL
-      -analytic 	30.00000E-3    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+Mg+2 + 2 I- = MgI2
+      log_k 0.03 #92JOH/OEL
+      -analytic 30E-3 00E+0 00E+0 00E+0 00E+0
 
-+1.000Mg+2     +1.000UO2+2    +3.000CO3-2    = MgUO2(CO3)3-2
-      log_k       +26.20            #20GRE/GAO
-      delta_h     -50.900   #kJ/mol 21SHA/REI
-#     Enthalpy of formation: -3562.590 kJ/mol  
-      -analytic 	17.28270E+0    00.00000E+0    26.58692E+2    00.00000E+0    00.00000E+0    
+Mg+2 + UO2+2 + 3 CO3-2 = MgUO2(CO3)3-2
+      log_k 26.2 #20GRE/GAO
+      delta_h -50.9 #kJ/mol 21SHA/REI
+#     Enthalpy of formation: -3562.590 kJ/mol
+      -analytic 17.2827E+0 00E+0 26.58692E+2 00E+0 00E+0
 
-+1.000Mn+2     +1.000CO3-2    = Mn(CO3)
-      log_k       +6.50             #96FAL/REA
-      -analytic 	65.00000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+Mn+2 + CO3-2 = Mn(CO3)
+      log_k 6.5 #96FAL/REA
+      -analytic 65E-1 00E+0 00E+0 00E+0 00E+0
 
-+1.000Mn+2     +1.000H+       +1.000CO3-2    = Mn(HCO3)+
-      log_k       +11.61            #95CHI
-      -analytic 	11.61000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+Mn+2 + H+ + CO3-2 = Mn(HCO3)+
+      log_k 11.61 #95CHI
+      -analytic 11.61E+0 00E+0 00E+0 00E+0 00E+0
 
-+1.000Mn+2     -1.000H+       +1.000H2(PO4)- = Mn(HPO4)
-      log_k       -3.26             #96FAL/REA
-      -analytic 	-32.60000E-1   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+Mn+2 - H+ + H2(PO4)- = Mn(HPO4)
+      log_k -3.26 #96FAL/REA
+      -analytic -32.6E-1 00E+0 00E+0 00E+0 00E+0
 
-+1.000Mn+2     -2.000H+       +2.000H2(PO4)- = Mn(HPO4)2-2
-      log_k       -9.12             #96FAL/REA
-      -analytic 	-91.20000E-1   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+Mn+2 - 2 H+ + 2 H2(PO4)- = Mn(HPO4)2-2
+      log_k -9.12 #96FAL/REA
+      -analytic -91.2E-1 00E+0 00E+0 00E+0 00E+0
 
-+1.000Mn+2     +1.000IO3-     = Mn(IO3)+
-      log_k       +0.84             #estimation NEA87     08/2/95
-      -analytic 	84.00000E-2    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+Mn+2 + IO3- = Mn(IO3)+
+      log_k 0.84 #estimation NEA87 08/2/95
+      -analytic 84E-2 00E+0 00E+0 00E+0 00E+0
 
-+1.000Mn+2     +2.000IO3-     = Mn(IO3)2
-      log_k       +0.13             #estimation NEA87     08/2/95
-      -analytic 	13.00000E-2    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+Mn+2 + 2 IO3- = Mn(IO3)2
+      log_k 0.13 #estimation NEA87 08/2/95
+      -analytic 13E-2 00E+0 00E+0 00E+0 00E+0
 
-+1.000Mn+2     +1.000NH3      = Mn(NH3)+2
-      log_k       +0.70             #88CHA/NEW
-      -analytic 	70.00000E-2    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+Mn+2 + NH3 = Mn(NH3)+2
+      log_k 0.7 #88CHA/NEW
+      -analytic 70E-2 00E+0 00E+0 00E+0 00E+0
 
-+1.000Mn+2     +2.000NH3      = Mn(NH3)2+2
-      log_k       +1.20             #88CHA/NEW
-      -analytic 	12.00000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+Mn+2 + 2 NH3 = Mn(NH3)2+2
+      log_k 1.2 #88CHA/NEW
+      -analytic 12E-1 00E+0 00E+0 00E+0 00E+0
 
-+1.000Mn+2     +1.000NO3-     = Mn(NO3)+
-      log_k       +0.16             #96FAL/REA
-      -analytic 	16.00000E-2    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+Mn+2 + NO3- = Mn(NO3)+
+      log_k 0.16 #96FAL/REA
+      -analytic 16E-2 00E+0 00E+0 00E+0 00E+0
 
-+1.000Mn+2     +2.000NO3-     = Mn(NO3)2
-      log_k       +0.50             #96FAL/REA
-      -analytic 	50.00000E-2    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+Mn+2 + 2 NO3- = Mn(NO3)2
+      log_k 0.5 #96FAL/REA
+      -analytic 50E-2 00E+0 00E+0 00E+0 00E+0
 
-+1.000Mn+2     -1.000H+       +1.000H2O      = Mn(OH)+
-      log_k       -10.59            #95CHI
-      -analytic 	-10.59000E+0   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+Mn+2 - H+ + H2O = Mn(OH)+
+      log_k -10.59 #95CHI
+      -analytic -10.59E+0 00E+0 00E+0 00E+0 00E+0
 
-+1.000Mn+2     -2.000H+       +2.000H2O      = Mn(OH)2
-      log_k       -22.20            #95CHI
-      -analytic 	-22.20000E+0   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+Mn+2 - 2 H+ + 2 H2O = Mn(OH)2
+      log_k -22.2 #95CHI
+      -analytic -22.2E+0 00E+0 00E+0 00E+0 00E+0
 
-+1.000Mn+2     -3.000H+       +3.000H2O      = Mn(OH)3-
-      log_k       -34.80            #95CHI
-      -analytic 	-34.80000E+0   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+Mn+2 - 3 H+ + 3 H2O = Mn(OH)3-
+      log_k -34.8 #95CHI
+      -analytic -34.8E+0 00E+0 00E+0 00E+0 00E+0
 
-+1.000Mn+2     -4.000H+       +4.000H2O      = Mn(OH)4-2
-      log_k       -48.30            #NAGRA, TR 91-18; F.J. PEARSON, U. BERNER, W. HUMMEL; Nagra thermochemical data base, supplemental data 05/91PEA/BER 11891 EN ; Nagra TR 91-18 (mai 1992, Hatches 3.0) (provient de la base 0391 MINEQL- PSY)
-      -analytic 	-48.30000E+0   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+Mn+2 - 4 H+ + 4 H2O = Mn(OH)4-2
+      log_k -48.3 #NAGRA, TR 91-18; F.J. PEARSON, U. BERNER, W. HUMMEL; Nagra thermochemical data base, supplemental data 05/91PEA/BER 11891 EN; Nagra TR 91-18 (mai 1992, Hatches 3.0) (provient de la base 0391 MINEQL- PSY)
+      -analytic -48.3E+0 00E+0 00E+0 00E+0 00E+0
 
-+1.000Mn+2     +1.000Pyrophos-4 = Mn(Pyrophos)-2
-      log_k       +6.00             #88CHA/NEW
-      -analytic 	60.00000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+Mn+2 + Pyrophos-4 = Mn(Pyrophos)-2
+      log_k 6 #88CHA/NEW
+      -analytic 60E-1 00E+0 00E+0 00E+0 00E+0
 
-+1.000Mn+2     +1.000S2O3-2   = Mn(S2O3)
-      log_k       +1.90             #88CHA/NEW
-      -analytic 	19.00000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+Mn+2 + S2O3-2 = Mn(S2O3)
+      log_k 1.9 #88CHA/NEW
+      -analytic 19E-1 00E+0 00E+0 00E+0 00E+0
 
-+1.000Mn+2     +1.000SeO4-2   = Mn(SeO4)
-      log_k       +2.43             #05OLI/NOL
-      delta_h     -1.560    #kJ/mol 
-#     Enthalpy of formation: -825.861  kJ/mol  
-      -analytic 	21.56700E-1    00.00000E+0    81.48448E+0    00.00000E+0    00.00000E+0    
+Mn+2 + SeO4-2 = Mn(SeO4)
+      log_k 2.43 #05OLI/NOL
+      delta_h -1.56 #kJ/mol
+#     Enthalpy of formation: -825.861  kJ/mol
+      -analytic 21.567E-1 00E+0 81.48448E+0 00E+0 00E+0
 
-+1.000Mn+2     +1.000SO4-2    = Mn(SO4)
-      log_k       +2.25             #95CHI
-      delta_h     +14.100   #kJ/mol 95CHI
-#     Enthalpy of formation: -1116.040 kJ/mol  
-      -analytic 	47.20214E-1    00.00000E+0    -73.64943E+1   00.00000E+0    00.00000E+0    
+Mn+2 + SO4-2 = Mn(SO4)
+      log_k 2.25 #95CHI
+      delta_h 14.1 #kJ/mol 95CHI
+#     Enthalpy of formation: -1116.040 kJ/mol
+      -analytic 47.20214E-1 00E+0 -73.64943E+1 00E+0 00E+0
 
-+1.000Mn+2     -1.000e-       = Mn+3
-      log_k       -25.51            #96FAL/REA
-      -analytic 	-25.51000E+0   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+Mn+2 - e- = Mn+3
+      log_k -25.51 #96FAL/REA
+      -analytic -25.51E+0 00E+0 00E+0 00E+0 00E+0
 
-+2.000Mn+2     -1.000H+       +1.000H2O      = Mn2(OH)+3
-      log_k       -10.10            #96FAL/REA
-      -analytic 	-10.10000E+0   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+2 Mn+2 - H+ + H2O = Mn2(OH)+3
+      log_k -10.1 #96FAL/REA
+      -analytic -10.1E+0 00E+0 00E+0 00E+0 00E+0
 
-+2.000Mn+2     -3.000H+       +3.000H2O      = Mn2(OH)3+
-      log_k       -24.90            #96FAL/REA
-      -analytic 	-24.90000E+0   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+2 Mn+2 - 3 H+ + 3 H2O = Mn2(OH)3+
+      log_k -24.9 #96FAL/REA
+      -analytic -24.9E+0 00E+0 00E+0 00E+0 00E+0
 
-+1.000Mn+2     +1.000Br-      = MnBr+
-      log_k       +0.13             #88CHA/NEW
-      -analytic 	13.00000E-2    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+Mn+2 + Br- = MnBr+
+      log_k 0.13 #88CHA/NEW
+      -analytic 13E-2 00E+0 00E+0 00E+0 00E+0
 
-+1.000Mn+2     +1.000Cl-      = MnCl+
-      log_k       +0.27             
-      delta_h     +18.516   #kJ/mol 
+Mn+2 + Cl- = MnCl+
+      log_k 0.27
+      delta_h 18.516 #kJ/mol
 #     Enthalpy of formation: -369.364  kJ/mol  97SVE/SHO
-      -analytic 	35.13864E-1    00.00000E+0    -96.71580E+1   00.00000E+0    00.00000E+0    
+      -analytic 35.13864E-1 00E+0 -96.7158E+1 00E+0 00E+0
 
-+1.000Mn+2     +2.000Cl-      = MnCl2
-      log_k       +0.25             #NAGRA, TR 91-18; F.J. PEARSON, U. BERNER, W. HUMMEL; Nagra thermochemical data base, supplemental data 05/92 (provient de la base 0391 MINEQL- PSY)
-      -analytic 	25.00000E-2    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+Mn+2 + 2 Cl- = MnCl2
+      log_k 0.25 #NAGRA, TR 91-18; F.J. PEARSON, U. BERNER, W. HUMMEL; Nagra thermochemical data base, supplemental data 05/92 (provient de la base 0391 MINEQL- PSY)
+      -analytic 25E-2 00E+0 00E+0 00E+0 00E+0
 
-+1.000Mn+2     +3.000Cl-      = MnCl3-
-      log_k       -0.31             #NAGRA, TR 91-18; F.J. PEARSON, U. BERNER, W. HUMMEL; Nagra thermochemical data base, supplemental data 05/92 (provient de la base 0391 MINEQL- PSY)
-      -analytic 	-31.00000E-2   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+Mn+2 + 3 Cl- = MnCl3-
+      log_k -0.31 #NAGRA, TR 91-18; F.J. PEARSON, U. BERNER, W. HUMMEL; Nagra thermochemical data base, supplemental data 05/92 (provient de la base 0391 MINEQL- PSY)
+      -analytic -31E-2 00E+0 00E+0 00E+0 00E+0
 
-+1.000Mn+2     +1.000F-       = MnF+
-      log_k       +0.85             #96FAL/REA
-      -analytic 	85.00000E-2    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+Mn+2 + F- = MnF+
+      log_k 0.85 #96FAL/REA
+      -analytic 85E-2 00E+0 00E+0 00E+0 00E+0
 
-+1.000Mn+2     +2.000F-       = MnF2
-      log_k       +9.04             #88CHA/NEW
-      -analytic 	90.40000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+Mn+2 + 2 F- = MnF2
+      log_k 9.04 #88CHA/NEW
+      -analytic 90.4E-1 00E+0 00E+0 00E+0 00E+0
 
-+1.000Mn+2     +3.000F-       = MnF3-
-      log_k       +11.64            #88CHA/NEW
-      -analytic 	11.64000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+Mn+2 + 3 F- = MnF3-
+      log_k 11.64 #88CHA/NEW
+      -analytic 11.64E+0 00E+0 00E+0 00E+0 00E+0
 
-+1.000Mn+2     +4.000F-       = MnF4-2
-      log_k       +13.40            #88CHA/NEW
-      -analytic 	13.40000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+Mn+2 + 4 F- = MnF4-2
+      log_k 13.4 #88CHA/NEW
+      -analytic 13.4E+0 00E+0 00E+0 00E+0 00E+0
 
-+1.000Mn+2     +5.000F-       = MnF5-3
-      log_k       +14.70            #88CHA/NEW
-      -analytic 	14.70000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+Mn+2 + 5 F- = MnF5-3
+      log_k 14.7 #88CHA/NEW
+      -analytic 14.7E+0 00E+0 00E+0 00E+0 00E+0
 
-+1.000Mn+2     +6.000F-       = MnF6-4
-      log_k       +15.50            #88CHA/NEW
-      -analytic 	15.50000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+Mn+2 + 6 F- = MnF6-4
+      log_k 15.5 #88CHA/NEW
+      -analytic 15.5E+0 00E+0 00E+0 00E+0 00E+0
 
-+1.000Mn+2     +1.000I-       = MnI+
-      log_k       +0.23             #92JOH/OEL
-      -analytic 	23.00000E-2    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+Mn+2 + I- = MnI+
+      log_k 0.23 #92JOH/OEL
+      -analytic 23E-2 00E+0 00E+0 00E+0 00E+0
 
-+1.000Mn+2     -8.000H+       -5.000e-       +4.000H2O      = MnO4-
-      log_k       -127.81           
-      delta_h     +822.710  #kJ/mol 
+Mn+2 - 8 H+ - 5 e- + 4 H2O = MnO4-
+      log_k -127.81
+      delta_h 822.71 #kJ/mol
 #     Enthalpy of formation: -541.410  kJ/mol  92JOH/OEL
-      -analytic 	16.32260E+0    00.00000E+0    -42.97314E+3   00.00000E+0    00.00000E+0    
+      -analytic 16.3226E+0 00E+0 -42.97314E+3 00E+0 00E+0
 
-+1.000Mn+2     -8.000H+       -4.000e-       +4.000H2O      = MnO4-2
-      log_k       -118.43           
-      delta_h     +711.416  #kJ/mol 
+Mn+2 - 8 H+ - 4 e- + 4 H2O = MnO4-2
+      log_k -118.43
+      delta_h 711.416 #kJ/mol
 #     Enthalpy of formation: -652.704  kJ/mol  92JOH/OEL
-      -analytic 	62.04733E-1    00.00000E+0    -37.15985E+3   00.00000E+0    00.00000E+0    
+      -analytic 62.04733E-1 00E+0 -37.15985E+3 00E+0 00E+0
 
-+1.000Mn+2     -8.000H+       -3.000e-       +4.000H2O      = MnO4-3
-      log_k       -113.00           #96FAL/REA
-      -analytic 	-11.30000E+1   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+Mn+2 - 8 H+ - 3 e- + 4 H2O = MnO4-3
+      log_k -113 #96FAL/REA
+      -analytic -11.3E+1 00E+0 00E+0 00E+0 00E+0
 
-+8.000H+       +3.000e-       +1.000MoO4-2   -4.000H2O      = Mo+3
-      log_k       +21.76            #68SAS/SIL
-      -analytic 	21.76000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+8 H+ + 3 e- + MoO4-2 - 4 H2O = Mo+3
+      log_k 21.76 #68SAS/SIL
+      -analytic 21.76E+0 00E+0 00E+0 00E+0 00E+0
 
-+34.000H+      +19.000MoO4-2  -17.000H2O     = Mo19O59-4
-      log_k       +196.30           #68SAS/SIL
-      -analytic 	19.63000E+1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+34 H+ + 19 MoO4-2 - 17 H2O = Mo19O59-4
+      log_k 196.3 #68SAS/SIL
+      -analytic 19.63E+1 00E+0 00E+0 00E+0 00E+0
 
-+5.000H+       +2.000MoO4-2   -2.000H2O      = Mo2O5(OH)+
-      log_k       +19.00            #68SAS/SIL
-      -analytic 	19.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+5 H+ + 2 MoO4-2 - 2 H2O = Mo2O5(OH)+
+      log_k 19 #68SAS/SIL
+      -analytic 19E+0 00E+0 00E+0 00E+0 00E+0
 
-+11.000H+      +7.000MoO4-2   -4.000H2O      = Mo7O21(OH)3-3
-      log_k       +66.48            #68SAS/SIL, 64AVE/ANA
-      delta_h     -222.589  #kJ/mol 68ARN/SZI in 76BAE/MES
-#     Enthalpy of formation: -6058.269 kJ/mol  
-      -analytic 	27.48408E+0    00.00000E+0    11.62663E+3    00.00000E+0    00.00000E+0    
+11 H+ + 7 MoO4-2 - 4 H2O = Mo7O21(OH)3-3
+      log_k 66.48 #68SAS/SIL, 64AVE/ANA
+      delta_h -222.589 #kJ/mol 68ARN/SZI in 76BAE/MES
+#     Enthalpy of formation: -6058.269 kJ/mol
+      -analytic 27.48408E+0 00E+0 11.62663E+3 00E+0 00E+0
 
-+10.000H+      +7.000MoO4-2   -4.000H2O      = Mo7O22(OH)2-4
-      log_k       +62.71            #68SAS/SIL, 64AVE/ANA
-      delta_h     -220.079  #kJ/mol 68ARN/SZI in 76BAE/MES
-#     Enthalpy of formation: -6055.759 kJ/mol  
-      -analytic 	24.15381E+0    00.00000E+0    11.49553E+3    00.00000E+0    00.00000E+0    
+10 H+ + 7 MoO4-2 - 4 H2O = Mo7O22(OH)2-4
+      log_k 62.71 #68SAS/SIL, 64AVE/ANA
+      delta_h -220.079 #kJ/mol 68ARN/SZI in 76BAE/MES
+#     Enthalpy of formation: -6055.759 kJ/mol
+      -analytic 24.15381E+0 00E+0 11.49553E+3 00E+0 00E+0
 
-+9.000H+       +7.000MoO4-2   -4.000H2O      = Mo7O23(OH)-5
-      log_k       +57.21            #68SAS/SIL, 64AVE/ANA
-      delta_h     -223.426  #kJ/mol 68ARN/SZI in 76BAE/MES
-#     Enthalpy of formation: -6059.106 kJ/mol  
-      -analytic 	18.06745E+0    00.00000E+0    11.67035E+3    00.00000E+0    00.00000E+0    
+9 H+ + 7 MoO4-2 - 4 H2O = Mo7O23(OH)-5
+      log_k 57.21 #68SAS/SIL, 64AVE/ANA
+      delta_h -223.426 #kJ/mol 68ARN/SZI in 76BAE/MES
+#     Enthalpy of formation: -6059.106 kJ/mol
+      -analytic 18.06745E+0 00E+0 11.67035E+3 00E+0 00E+0
 
-+8.000H+       +7.000MoO4-2   -4.000H2O      = Mo7O24-6
-      log_k       +50.35            #68SAS/SIL, 64AVE/ANA
-      delta_h     -234.304  #kJ/mol 68ARN/SZI in 76BAE/MES
-#     Enthalpy of formation: -6069.984 kJ/mol  
-      -analytic 	93.01701E-1    00.00000E+0    12.23855E+3    00.00000E+0    00.00000E+0    
+8 H+ + 7 MoO4-2 - 4 H2O = Mo7O24-6
+      log_k 50.35 #68SAS/SIL, 64AVE/ANA
+      delta_h -234.304 #kJ/mol 68ARN/SZI in 76BAE/MES
+#     Enthalpy of formation: -6069.984 kJ/mol
+      -analytic 93.01701E-1 00E+0 12.23855E+3 00E+0 00E+0
 
-+1.000Na+      +1.000CO3-2    = Na(CO3)-
-      log_k       +1.27             #90NOR/PLU
-      delta_h     +37.279   #kJ/mol 90NOR/PLU
-#     Enthalpy of formation: -878.291  kJ/mol  
-      -analytic 	78.01000E-1    00.00000E+0    -19.47218E+2   00.00000E+0    00.00000E+0    
+Na+ + CO3-2 = Na(CO3)-
+      log_k 1.27 #90NOR/PLU
+      delta_h 37.279 #kJ/mol 90NOR/PLU
+#     Enthalpy of formation: -878.291  kJ/mol
+      -analytic 78.01E-1 00E+0 -19.47218E+2 00E+0 00E+0
 
-+1.000Na+      +1.000Edta-4   = Na(Edta)-3
-      log_k       +2.80             #05HUM/AND
-      delta_h     -4.000    #kJ/mol 05HUM/AND
-#     Enthalpy of formation: -1949.140 kJ/mol  
-      -analytic 	20.99230E-1    00.00000E+0    20.89346E+1    00.00000E+0    00.00000E+0    
+Na+ + Edta-4 = Na(Edta)-3
+      log_k 2.8 #05HUM/AND
+      delta_h -4 #kJ/mol 05HUM/AND
+#     Enthalpy of formation: -1949.140 kJ/mol
+      -analytic 20.9923E-1 00E+0 20.89346E+1 00E+0 00E+0
 
-+1.000Na+      +1.000H+       +1.000CO3-2    = Na(HCO3)
-      log_k       +10.08            #90NOR/PLU
-      delta_h     -26.127   #kJ/mol 
-#     Enthalpy of formation: -941.697  kJ/mol  
-      -analytic 	55.02746E-1    00.00000E+0    13.64708E+2    00.00000E+0    00.00000E+0    
+Na+ + H+ + CO3-2 = Na(HCO3)
+      log_k 10.08 #90NOR/PLU
+      delta_h -26.127 #kJ/mol
+#     Enthalpy of formation: -941.697  kJ/mol
+      -analytic 55.02746E-1 00E+0 13.64708E+2 00E+0 00E+0
 
-+1.000Na+      +1.000H+       +1.000Nta-3    = Na(HNta)-
-      log_k       +10.32            #95AKR/BOU
-      -analytic 	10.32000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+Na+ + H+ + Nta-3 = Na(HNta)-
+      log_k 10.32 #95AKR/BOU
+      -analytic 10.32E+0 00E+0 00E+0 00E+0 00E+0
 
-+1.000Na+      -1.000H+       +1.000H2(PO4)- = Na(HPO4)-
-      log_k       -6.34             #97MAR/SMI
-      delta_h     +34.936   #kJ/mol 97MAR/SMI
-#     Enthalpy of formation: -1508.004 kJ/mol  
-      -analytic 	-21.94755E-2   00.00000E+0    -18.24834E+2   00.00000E+0    00.00000E+0    
+Na+ - H+ + H2(PO4)- = Na(HPO4)-
+      log_k -6.34 #97MAR/SMI
+      delta_h 34.936 #kJ/mol 97MAR/SMI
+#     Enthalpy of formation: -1508.004 kJ/mol
+      -analytic -21.94755E-2 00E+0 -18.24834E+2 00E+0 00E+0
 
-+1.000Na+      +1.000IO3-     = Na(IO3)
-      log_k       +0.06             #estimation NEA87     08/2/95
-      -analytic 	60.00000E-3    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+Na+ + IO3- = Na(IO3)
+      log_k 0.06 #estimation NEA87 08/2/95
+      -analytic 60E-3 00E+0 00E+0 00E+0 00E+0
 
-+1.000Na+      +1.000Nta-3    = Na(Nta)-2
-      log_k       +1.88             #95AKR/BOU
-      -analytic 	18.80000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+Na+ + Nta-3 = Na(Nta)-2
+      log_k 1.88 #95AKR/BOU
+      -analytic 18.8E-1 00E+0 00E+0 00E+0 00E+0
 
-+1.000Na+      +1.000S2O3-2   = Na(S2O3)-
-      log_k       +0.61             
-      delta_h     +4.656    #kJ/mol 
+Na+ + S2O3-2 = Na(S2O3)-
+      log_k 0.61
+      delta_h 4.656 #kJ/mol
 #     Enthalpy of formation: -887.970  kJ/mol  82WAG/EVA
-      -analytic 	14.25696E-1    00.00000E+0    -24.31998E+1   00.00000E+0    00.00000E+0    
+      -analytic 14.25696E-1 00E+0 -24.31998E+1 00E+0 00E+0
 
-+2.000Na+      +1.000Pyrophos-4 = Na2(Pyrophos)-2
-      log_k       +2.29             #76SMI/MAR
-      delta_h     +5.858    #kJ/mol 76SMI/MAR
-      -analytic 	33.16278E-1    00.00000E+0    -30.59847E+1   00.00000E+0    00.00000E+0    
+2 Na+ + Pyrophos-4 = Na2(Pyrophos)-2
+      log_k 2.29 #76SMI/MAR
+      delta_h 5.858 #kJ/mol 76SMI/MAR
+      -analytic 33.16278E-1 00E+0 -30.59847E+1 00E+0 00E+0
 
-+1.000Na+      +1.000Al+3     -4.000H+       +4.000H2O      = NaAl(OH)4
-      log_k       -23.63            
-      delta_h     +190.348  #kJ/mol 
+Na+ + Al+3 - 4 H+ + 4 H2O = NaAl(OH)4
+      log_k -23.63
+      delta_h 190.348 #kJ/mol
 #     Enthalpy of formation: -1731.712 kJ/mol  95POK/HEL
-      -analytic 	97.17538E-1    00.00000E+0    -99.42568E+2   00.00000E+0    00.00000E+0    
+      -analytic 97.17538E-1 00E+0 -99.42568E+2 00E+0 00E+0
 
-+1.000Na+      +1.000B(OH)4-  = NaB(OH)4
-      log_k       -0.10             
-      delta_h     +1.226    #kJ/mol 
-#     Enthalpy of formation: -1584.230 kJ/mol  
-      -analytic 	11.47860E-2    00.00000E+0    -64.03844E+0   00.00000E+0    00.00000E+0    
+Na+ + B(OH)4- = NaB(OH)4
+      log_k -0.1
+      delta_h 1.226 #kJ/mol
+#     Enthalpy of formation: -1584.230 kJ/mol
+      -analytic 11.4786E-2 00E+0 -64.03844E+0 00E+0 00E+0
 
-+1.000Na+      +1.000F-       = NaF
-      log_k       -0.45             #96BOU
-      delta_h     -12.552   #kJ/mol 96BOU
-#     Enthalpy of formation: -588.242  kJ/mol  
-      -analytic 	-26.49016E-1   00.00000E+0    65.56366E+1    00.00000E+0    00.00000E+0    
+Na+ + F- = NaF
+      log_k -0.45 #96BOU
+      delta_h -12.552 #kJ/mol 96BOU
+#     Enthalpy of formation: -588.242  kJ/mol
+      -analytic -26.49016E-1 00E+0 65.56366E+1 00E+0 00E+0
 
-+1.000Na+      +1.000H2(PO4)- = NaH2PO4
-      log_k       +0.41             #97MAR/SMI
-      -analytic 	41.00000E-2    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+Na+ + H2(PO4)- = NaH2PO4
+      log_k 0.41 #97MAR/SMI
+      -analytic 41E-2 00E+0 00E+0 00E+0 00E+0
 
-+1.000Na+      +1.000I-       = NaI
-      log_k       -1.52             
-      delta_h     +7.252    #kJ/mol 
+Na+ + I- = NaI
+      log_k -1.52
+      delta_h 7.252 #kJ/mol
 #     Enthalpy of formation: -289.868  kJ/mol  92JOH/OEL
-      -analytic 	-24.95041E-2   00.00000E+0    -37.87983E+1   00.00000E+0    00.00000E+0    
+      -analytic -24.95041E-2 00E+0 -37.87983E+1 00E+0 00E+0
 
-+1.000Na+      -2.000H+       +1.000H2(PO4)- = NaPO4-2
-      log_k       -18.07            #97MAR/SMI
-      -analytic 	-18.07000E+0   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+Na+ - 2 H+ + H2(PO4)- = NaPO4-2
+      log_k -18.07 #97MAR/SMI
+      -analytic -18.07E+0 00E+0 00E+0 00E+0 00E+0
 
-+3.000H+       +1.000Nb(OH)6- -3.000H2O      = Nb(OH)3+2
-      log_k       +7.50             #97PEI/NGU
-      delta_h     -10.230   #kJ/mol 97PEI/NGU
-#     Enthalpy of formation: -1078.398 kJ/mol  
-      -analytic 	57.07781E-1    00.00000E+0    53.43501E+1    00.00000E+0    00.00000E+0    
+3 H+ + Nb(OH)6- - 3 H2O = Nb(OH)3+2
+      log_k 7.5 #97PEI/NGU
+      delta_h -10.23 #kJ/mol 97PEI/NGU
+#     Enthalpy of formation: -1078.398 kJ/mol
+      -analytic 57.07781E-1 00E+0 53.43501E+1 00E+0 00E+0
 
-+2.000H+       +1.000Nb(OH)6- -2.000H2O      = Nb(OH)4+
-      log_k       +6.64             #97PEI/NGU
-      delta_h     -35.350   #kJ/mol 97PEI/NGU
-#     Enthalpy of formation: -1389.348 kJ/mol  
-      -analytic 	44.69458E-2    00.00000E+0    18.46459E+2    00.00000E+0    00.00000E+0    
+2 H+ + Nb(OH)6- - 2 H2O = Nb(OH)4+
+      log_k 6.64 #97PEI/NGU
+      delta_h -35.35 #kJ/mol 97PEI/NGU
+#     Enthalpy of formation: -1389.348 kJ/mol
+      -analytic 44.69458E-2 00E+0 18.46459E+2 00E+0 00E+0
 
-+1.000H+       +1.000Nb(OH)6- -1.000H2O      = Nb(OH)5
-      log_k       +5.08             #97PEI/NGU
-      delta_h     -13.390   #kJ/mol 97PEI/NGU
-#     Enthalpy of formation: -1653.218 kJ/mol  
-      -analytic 	27.34173E-1    00.00000E+0    69.94084E+1    00.00000E+0    00.00000E+0    
+H+ + Nb(OH)6- - H2O = Nb(OH)5
+      log_k 5.08 #97PEI/NGU
+      delta_h -13.39 #kJ/mol 97PEI/NGU
+#     Enthalpy of formation: -1653.218 kJ/mol
+      -analytic 27.34173E-1 00E+0 69.94084E+1 00E+0 00E+0
 
--1.000H+       +1.000Nb(OH)6- +1.000H2O      = Nb(OH)7-2
-      log_k       -8.88             #97PEI/NGU
-      delta_h     +10.170   #kJ/mol 97PEI/NGU
-#     Enthalpy of formation: -2201.318 kJ/mol  
-      -analytic 	-70.98292E-1   00.00000E+0    -53.12161E+1   00.00000E+0    00.00000E+0    
+- H+ + Nb(OH)6- + H2O = Nb(OH)7-2
+      log_k -8.88 #97PEI/NGU
+      delta_h 10.17 #kJ/mol 97PEI/NGU
+#     Enthalpy of formation: -2201.318 kJ/mol
+      -analytic -70.98292E-1 00E+0 -53.12161E+1 00E+0 00E+0
 
-+5.000H+       +1.000Nb(OH)6- +1.000Cit-3    -4.000H2O      = NbO2(H3Cit)+
-      log_k       +25.64            #95AKR/BOU
-      -analytic 	25.64000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+5 H+ + Nb(OH)6- + Cit-3 - 4 H2O = NbO2(H3Cit)+
+      log_k 25.64 #95AKR/BOU
+      -analytic 25.64E+0 00E+0 00E+0 00E+0 00E+0
 
-+3.000H+       +1.000Nb(OH)6- +1.000Ox-2     -4.000H2O      = NbO2(HOx)
-      log_k       +13.70            #95AKR/BOU
-      -analytic 	13.70000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+3 H+ + Nb(OH)6- + Ox-2 - 4 H2O = NbO2(HOx)
+      log_k 13.7 #95AKR/BOU
+      -analytic 13.7E+0 00E+0 00E+0 00E+0 00E+0
 
-+4.000H+       +1.000Nb(OH)6- +2.000Ox-2     -4.000H2O      = NbO2(HOx)2-
-      log_k       +20.96            #95AKR/BOU
-      -analytic 	20.96000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+4 H+ + Nb(OH)6- + 2 Ox-2 - 4 H2O = NbO2(HOx)2-
+      log_k 20.96 #95AKR/BOU
+      -analytic 20.96E+0 00E+0 00E+0 00E+0 00E+0
 
-+2.000H+       +1.000Nb(OH)6- +1.000Ox-2     -4.000H2O      = NbO2(Ox)-
-      log_k       +10.94            #95AKR/BOU
-      -analytic 	10.94000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+2 H+ + Nb(OH)6- + Ox-2 - 4 H2O = NbO2(Ox)-
+      log_k 10.94 #95AKR/BOU
+      -analytic 10.94E+0 00E+0 00E+0 00E+0 00E+0
 
-+1.000H+       +1.000NH3      = NH4+
-      log_k       +9.24             
-      delta_h     -52.090   #kJ/mol 
+H+ + NH3 = NH4+
+      log_k 9.24
+      delta_h -52.09 #kJ/mol
 #     Enthalpy of formation: -133.260  kJ/mol  92GRE/FUG
-      -analytic 	11.42237E-2    00.00000E+0    27.20850E+2    00.00000E+0    00.00000E+0    
-
-+1.000Ni+2     +1.000Acetate- = Ni(Acetate)+
-      log_k       +1.34             #11RIC/GRI
-      delta_h     -8.761    #kJ/mol 
-#     Enthalpy of formation: -549.783  kJ/mol  
-      -analytic 	-19.48613E-2   00.00000E+0    45.76189E+1    00.00000E+0    00.00000E+0    
-
-+1.000Ni+2     +1.000Cit-3    = Ni(Cit)-
-      log_k       +6.76             #05HUM/AND
-      -analytic 	67.60000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
-
-+1.000Ni+2     +2.000Cit-3    = Ni(Cit)2-4
-      log_k       +8.50             #05HUM/AND
-      -analytic 	85.00000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
-
-+1.000Ni+2     +1.000CO3-2    = Ni(CO3)
-      log_k       +4.20             #03BAE/BRA in 05GAM/BUG
-      delta_h     +3.546    #kJ/mol 
-#     Enthalpy of formation: -726.696  kJ/mol  
-      -analytic 	48.21233E-1    00.00000E+0    -18.52205E+1   00.00000E+0    00.00000E+0    
-
-+1.000Ni+2     +2.000CO3-2    = Ni(CO3)2-2
-      log_k       +6.20             #03BAE/BRA; Uncertainty 03HUM/CUR
-      -analytic 	62.00000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
-
-+1.000Ni+2     +1.000Edta-4   = Ni(Edta)-2
-      log_k       +20.54            #05HUM/AND
-      delta_h     -26.100   #kJ/mol 05HUM/AND
-#     Enthalpy of formation: -1785.912 kJ/mol  
-      -analytic 	15.96748E+0    00.00000E+0    13.63298E+2    00.00000E+0    00.00000E+0    
-
-+1.000Ni+2     +2.000H+       +1.000Cit-3    = Ni(H2Cit)+
-      log_k       +13.19            #05HUM/AND
-      -analytic 	13.19000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
-
-+1.000Ni+2     +1.000H+       +1.000Cit-3    = Ni(HCit)
-      log_k       +10.52            #05HUM/BER
-      -analytic 	10.52000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
-
-+1.000Ni+2     +1.000H+       +1.000CO3-2    = Ni(HCO3)+
-      log_k       +11.73            #03BAE/BRA; Uncertainty 03HUM/CUR
-      -analytic 	11.73000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
-
-+1.000Ni+2     +1.000H+       +1.000Edta-4   = Ni(HEdta)-
-      log_k       +24.20            #05HUM/AND
-      -analytic 	24.20000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
-
-+1.000Ni+2     -1.000H+       +1.000H2(PO4)- = Ni(HPO4)
-      log_k       -4.16             #05GAM/BUG
-      -analytic 	-41.60000E-1   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
-
-+1.000Ni+2     +2.000HS-      = Ni(HS)2
-      log_k       +11.10            #02HUM/BER
-      -analytic 	11.10000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
-
-+1.000Ni+2     +1.000Malonate-2 = Ni(Malonate)
-      log_k       +4.39             #13GRI/CAM
-      -analytic 	43.90000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
-
-+1.000Ni+2     +2.000Malonate-2 = Ni(Malonate)2-2
-      log_k       +8.15             #98KHA/RAD
-      -analytic 	81.50000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
-
-+1.000Ni+2     +1.000NH3      = Ni(NH3)+2
-      log_k       +2.61             #70LET
-      -analytic 	26.10000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
-
-+1.000Ni+2     +2.000NH3      = Ni(NH3)2+2
-      log_k       +4.76             #70LET
-      -analytic 	47.60000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
-
-+1.000Ni+2     +3.000NH3      = Ni(NH3)3+2
-      log_k       +6.79             #70LET
-      -analytic 	67.90000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
-
-+1.000Ni+2     +4.000NH3      = Ni(NH3)4+2
-      log_k       +8.34             #70LET
-      -analytic 	83.40000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
-
-+1.000Ni+2     +1.000NO3-     = Ni(NO3)+
-      log_k       +0.50             #05GAM/BUG
-      -analytic 	50.00000E-2    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
-
-+1.000Ni+2     +2.000NO3-     = Ni(NO3)2
-      log_k       -0.60             #76SMI/MAR in 89BAE/McK; Uncertainty is by analogy with Ni(NO3)+ and is preliminary.
-      -analytic 	-60.00000E-2   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
-
-+1.000Ni+2     +1.000Nta-3    = Ni(Nta)-
-      log_k       +12.75            #95AKR/BOU
-      -analytic 	12.75000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
-
-+1.000Ni+2     +2.000Nta-3    = Ni(Nta)2-4
-      log_k       +16.95            #95AKR/BOU
-      -analytic 	16.95000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
-
-+1.000Ni+2     -1.000H+       +1.000Edta-4   +1.000H2O      = Ni(OH)(Edta)-3
-      log_k       +6.50             #04FEL/QAF
-      -analytic 	65.00000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
-
-+1.000Ni+2     -1.000H+       +1.000HIsa-    +1.000H2O      = Ni(OH)(HIsa)
-      log_k       -6.50             #18GON/GAO
-      -analytic 	-65.00000E-1   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
-
-+1.000Ni+2     -1.000H+       +1.000Nta-3    +1.000H2O      = Ni(OH)(Nta)-2
-      log_k       +1.47             #95AKR/BOU
-      -analytic 	14.70000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
-
-+1.000Ni+2     -1.000H+       +1.000H2O      = Ni(OH)+
-      log_k       -9.54             #05GAM/BUG
-      delta_h     +53.800   #kJ/mol 05GAM/BUG
-#     Enthalpy of formation: -287.042  kJ/mol  
-      -analytic 	-11.46446E-2   00.00000E+0    -28.10170E+2   00.00000E+0    00.00000E+0    
-
-+1.000Ni+2     -2.000H+       +2.000H2O      = Ni(OH)2
-      log_k       -18.00            #49GAY/GAR reevaluated in 05GAM/BUG
-      -analytic 	-18.00000E+0   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
-
-+1.000Ni+2     -2.000H+       +1.000HIsa-    +2.000H2O      = Ni(OH)2(HIsa)-
-      log_k       -17.60            #18GON/GAO
-      -analytic 	-17.60000E+0   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
-
-+1.000Ni+2     -3.000H+       +1.000H2(PO4)- +2.000H2O      = Ni(OH)2(HPO4)-2
-      log_k       -23.24            #95LEM
-      -analytic 	-23.24000E+0   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
-
-+1.000Ni+2     -3.000H+       +1.000HIsa-    +3.000H2O      = Ni(OH)3(HIsa)-2
-      log_k       -31.00            #18GON/GAO
-      -analytic 	-31.00000E+0   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
-
-+1.000Ni+2     +1.000Ox-2     = Ni(Ox)
-      log_k       +5.19             #05HUM/AND
-      delta_h     +0.000    #kJ/mol 05HUM/AND
-#     Enthalpy of formation: -885.672  kJ/mol  
-      -analytic 	51.90000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
-
-+1.000Ni+2     +2.000Ox-2     = Ni(Ox)2-2
-      log_k       +7.64             #05HUM/AND
-      delta_h     -7.800    #kJ/mol 05HUM/AND
-#     Enthalpy of formation: -1724.132 kJ/mol  
-      -analytic 	62.73499E-1    00.00000E+0    40.74224E+1    00.00000E+0    00.00000E+0    
-
-+1.000Ni+2     +1.000Phthalat-2 = Ni(Phthalat)
-      log_k       +3.00             #11GRI/COL2
-      -analytic 	30.00000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
-
-+1.000Ni+2     +1.000Pyrophos-4 = Ni(Pyrophos)-2
-      log_k       +8.73             #05GAM/BUG
-      -analytic 	87.30000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
-
-+1.000Ni+2     +1.000S2O3-2   = Ni(S2O3)
-      log_k       +2.06             #51DEU/HEI in 64SIL/MAR
-      -analytic 	20.60000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
-
-+1.000Ni+2     +1.000SeO4-2   = Ni(SeO4)
-      log_k       +2.67             #05OLI/NOL
-      delta_h     -0.680    #kJ/mol 
-#     Enthalpy of formation: -659.192  kJ/mol  
-      -analytic 	25.50869E-1    00.00000E+0    35.51887E+0    00.00000E+0    00.00000E+0    
-
-+1.000Ni+2     +1.000SO4-2    = Ni(SO4)
-      log_k       +2.35             #05GAM/BUG
-      delta_h     +5.660    #kJ/mol 05GAM/BUG
-#     Enthalpy of formation: -958.692  kJ/mol  
-      -analytic 	33.41589E-1    00.00000E+0    -29.56424E+1   00.00000E+0    00.00000E+0    
-
-+1.000Ni+2     +2.000SO4-2    = Ni(SO4)2-2
-      log_k       +3.01             #89BAE/McK
-      -analytic 	30.10000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
-
-+2.000Ni+2     -1.000H+       +1.000H2O      = Ni2(OH)+3
-      log_k       -10.60            #05GAM/BUG
-      delta_h     +45.900   #kJ/mol 05GAM/BUG
-#     Enthalpy of formation: -349.954  kJ/mol  
-      -analytic 	-25.58665E-1   00.00000E+0    -23.97524E+2   00.00000E+0    00.00000E+0    
-
-+4.000Ni+2     -4.000H+       +4.000H2O      = Ni4(OH)4+4
-      log_k       -27.52            #05GAM/BUG
-      delta_h     +190.000  #kJ/mol 05GAM/BUG
-#     Enthalpy of formation: -1173.368 kJ/mol  
-      -analytic 	57.66571E-1    00.00000E+0    -99.24391E+2   00.00000E+0    00.00000E+0    
-
-+1.000Ni+2     +1.000Cl-      = NiCl+
-      log_k       +0.08             #05GAM/BUG
-      -analytic 	80.00000E-3    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
-
-+1.000Ni+2     +1.000F-       = NiF+
-      log_k       +1.43             #05GAM/BUG
-      delta_h     +9.500    #kJ/mol 05GAM/BUG
-#     Enthalpy of formation: -380.862  kJ/mol  
-      -analytic 	30.94329E-1    00.00000E+0    -49.62196E+1   00.00000E+0    00.00000E+0    
-
-+1.000Ni+2     +1.000H+       +1.000AsO4-3   = NiHAsO4
-      log_k       +14.50            
-      -analytic 	14.50000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
-
-+1.000Ni+2     +1.000H+       +1.000Pyrophos-4 = NiHPyrophos-
-      log_k       +14.54            #05GAM/BUG
-      -analytic 	14.54000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
-
-+1.000Ni+2     +1.000HS-      = NiHS+
-      log_k       +5.50             #02HUM/BER
-      -analytic 	55.00000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
-
-+1.000Np+4     +1.000Acetate- = Np(Acetate)+3
-      log_k       +5.83             #12GRI/GAR2
-      -analytic 	58.30000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
-
-+1.000Np+4     +2.000Acetate- = Np(Acetate)2+2
-      log_k       +10.00            #11RIC/GRI
-      -analytic 	10.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
-
-+1.000Np+3     +1.000CO3-2    = Np(CO3)+
-      log_k       +7.67             #Estimated by correlation with An(III) in function of ionic radii
-      delta_h     +19.064   #kJ/mol 
-#     Enthalpy of formation: -1183.350 kJ/mol  
-      -analytic 	11.00987E+0    00.00000E+0    -99.57821E+1   00.00000E+0    00.00000E+0    
-
-+1.000Np+3     +2.000CO3-2    = Np(CO3)2-
-      log_k       +12.60            #Estimated by correlation with An(III) in function of ionic radii
-      -analytic 	12.60000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
-
-+1.000Np+3     +3.000CO3-2    = Np(CO3)3-3
-      log_k       +15.66            #01LEM/FUG
-      -analytic 	15.66000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
-
-+1.000Np+4     +4.000CO3-2    = Np(CO3)4-4
-      log_k       +36.68            #01LEM/FUG
-      -analytic 	36.68000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
-
-+1.000Np+4     +5.000CO3-2    = Np(CO3)5-6
-      log_k       +35.61            #01LEM/FUG
-      delta_h     -1.595    #kJ/mol 
-#     Enthalpy of formation: -3933.768 kJ/mol  
-      -analytic 	35.33057E+0    00.00000E+0    83.31265E+0    00.00000E+0    00.00000E+0    
-
-+1.000Np+4     +1.000Edta-4   = Np(Edta)
-      log_k       +31.20            #05HUM/AND
-      -analytic 	31.20000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
-
-+1.000Np+3     +1.000Edta-4   = Np(Edta)-
-      log_k       +19.90            #Recommended in 05HUM/AND
-      -analytic 	19.90000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
-
-+1.000Np+3     +1.000H2(PO4)- = Np(H2PO4)+2
-      log_k       +2.39             #Estimated by correlation with An(III) in function of ionic radii.
-      -analytic 	23.90000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
-
-+1.000Np+3     +1.000H+       +1.000Edta-4   = Np(HEdta)
-      log_k       +22.02            #Analogy with Pu(HEdta)
-      -analytic 	22.02000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
-
-+1.000Np+3     -1.000H+       +1.000H2(PO4)- = Np(HPO4)+
-      log_k       -1.88             #Estimated by correlation with An(III) in function of ionic radii
-      -analytic 	-18.80000E-1   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
-
-+1.000Np+3     -2.000H+       +2.000H2(PO4)- = Np(HPO4)2-
-      log_k       -5.61             #Estimated by correlation with An(III) in function of ionic radii
-      -analytic 	-56.10000E-1   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
-
-+1.000Np+4     +1.000NO3-     = Np(NO3)+3
-      log_k       +1.90             #01LEM/FUG
-      -analytic 	19.00000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
-
-+1.000Np+3     +1.000Nta-3    = Np(Nta)
-      log_k       +13.00            #95AKR/BOU
-      -analytic 	13.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
-
-+1.000Np+4     +1.000Nta-3    = Np(Nta)+
-      log_k       +20.70            #95AKR/BOU
-      -analytic 	20.70000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
-
-+1.000Np+3     -1.000H+       +1.000H2O      = Np(OH)+2
-      log_k       -6.80             #01LEM/FUG
-      delta_h     +36.997   #kJ/mol 
-#     Enthalpy of formation: -776.017  kJ/mol  
-      -analytic 	-31.84038E-2   00.00000E+0    -19.32488E+2   00.00000E+0    00.00000E+0    
-
-+1.000Np+4     -1.000H+       +1.000H2O      = Np(OH)+3
-      log_k       +0.55             #03GUI/FAN
-      delta_h     +26.743   #kJ/mol 
-#     Enthalpy of formation: -815.109  kJ/mol  
-      -analytic 	52.35172E-1    00.00000E+0    -13.96884E+2   00.00000E+0    00.00000E+0    
-
-+1.000Np+4     -2.000H+       +2.000CO3-2    +2.000H2O      = Np(OH)2(CO3)2-2
-      log_k       +16.92            #99RAI/HES2
-      -analytic 	16.92000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
-
-+1.000Np+3     -2.000H+       +2.000H2O      = Np(OH)2+
-      log_k       -17.00            #80ALL/KIP
-      delta_h     +103.262  #kJ/mol 
-#     Enthalpy of formation: -995.582  kJ/mol  
-      -analytic 	10.90726E-1    00.00000E+0    -53.93750E+2   00.00000E+0    00.00000E+0    
-
-+1.000Np+4     -2.000H+       +2.000H2O      = Np(OH)2+2
-      log_k       +0.35             #03GUI/FAN
-      delta_h     +44.742   #kJ/mol 
-#     Enthalpy of formation: -1082.939 kJ/mol  
-      -analytic 	81.88462E-1    00.00000E+0    -23.37037E+2   00.00000E+0    00.00000E+0    
-
-+1.000Np+4     -2.000H+       +1.000Edta-4   +2.000H2O      = Np(OH)2Edta-2
-      log_k       +18.24            #23ROD/COL
-      -analytic 	18.24000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
-
-+1.000Np+3     -3.000H+       +3.000H2O      = Np(OH)3
-      log_k       -27.00            #80ALL/KIP
-      delta_h     +159.163  #kJ/mol 
-#     Enthalpy of formation: -1225.510 kJ/mol  
-      -analytic 	88.41606E-2    00.00000E+0    -83.13662E+2   00.00000E+0    00.00000E+0    
-
-+1.000Np+4     -3.000H+       +3.000H2O      = Np(OH)3+
-      log_k       -2.80             #01NEC/KIM, 99NEC
-      delta_h     +70.765   #kJ/mol 
-#     Enthalpy of formation: -1342.745 kJ/mol  
-      -analytic 	95.97496E-1    00.00000E+0    -36.96313E+2   00.00000E+0    00.00000E+0    
-
-+1.000Np+4     -3.000H+       +1.000Edta-4   +3.000H2O      = Np(OH)3Edta-3
-      log_k       +8.62             #23ROD/COL
-      -analytic 	86.20000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
-
-+1.000Np+4     -4.000H+       +4.000H2O      = Np(OH)4
-      log_k       -8.30             #20GRE/GAO
-      delta_h     +100.980  #kJ/mol 
-#     Enthalpy of formation: -1598.360 kJ/mol  
-      -analytic 	93.90937E-1    00.00000E+0    -52.74553E+2   00.00000E+0    00.00000E+0    
-
-+1.000Np+4     -4.000H+       +1.000HGlu-    +4.000H2O      = Np(OH)4(HGlu)-
-      log_k       -5.89             #Analogy with An(IV)-ISA
-      -analytic 	-58.90000E-1   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
-
-+1.000Np+4     -4.000H+       +2.000HGlu-    +4.000H2O      = Np(OH)4(HGlu)2-2
-      log_k       -3.69             #Analogy with An(IV)-ISA
-      -analytic 	-36.90000E-1   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
-
-+1.000Np+4     -4.000H+       +1.000HIsa-    +4.000H2O      = Np(OH)4(HIsa)-
-      log_k       -5.89             #23ROD/COL
-      -analytic 	-58.90000E-1   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
-
-+1.000Np+4     -4.000H+       +2.000HIsa-    +4.000H2O      = Np(OH)4(HIsa)2-2
-      log_k       -3.69             #23ROD/COL
-      -analytic 	-36.90000E-1   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
-
-+1.000Np+4     -1.000H+       +1.000Edta-4   +1.000H2O      = Np(OH)Edta-
-      log_k       +23.73            #23ROD/COL
-      -analytic 	23.73000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
-
-+1.000Np+4     +1.000Ox-2     = Np(Ox)+2
-      log_k       +11.16            #12GRI/GAR2
-      -analytic 	11.16000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
-
-+1.000Np+4     +2.000Ox-2     = Np(Ox)2
-      log_k       +19.94            #12GRI/GAR2
-      -analytic 	19.94000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
-
-+1.000Np+4     +3.000Ox-2     = Np(Ox)3-2
-      log_k       +25.19            #12GRI/GAR2
-      -analytic 	25.19000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
-
-+1.000Np+3     -2.000H+       +1.000H2(PO4)- = Np(PO4)
-      log_k       -8.07             #Estimated by correlation with An(III) in function of ionic radii
-      -analytic 	-80.70000E-1   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
-
-+1.000Np+3     -4.000H+       +2.000H2(PO4)- = Np(PO4)2-3
-      log_k       -20.03            #Estimated by correlation with An(III) in function of ionic radii
-      -analytic 	-20.03000E+0   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
-
-+1.000Np+3     +1.000SO4-2    = Np(SO4)+
-      log_k       +3.72             #Estimated by correlation with An(III) in function of ionic radii
-      delta_h     +21.188   #kJ/mol 
-#     Enthalpy of formation: -1415.336 kJ/mol  
-      -analytic 	74.31978E-1    00.00000E+0    -11.06726E+2   00.00000E+0    00.00000E+0    
-
-+1.000Np+4     +1.000SO4-2    = Np(SO4)+2
-      log_k       +6.85             #01LEM/FUG
-      delta_h     +29.840   #kJ/mol 01LEM/FUG
-#     Enthalpy of formation: -1435.522 kJ/mol  
-      -analytic 	12.07774E+0    00.00000E+0    -15.58652E+2   00.00000E+0    00.00000E+0    
-
-+1.000Np+4     +2.000SO4-2    = Np(SO4)2
-      log_k       +11.05            #01LEM/FUG
-      delta_h     +55.380   #kJ/mol 01LEM/FUG
-#     Enthalpy of formation: -2319.322 kJ/mol  
-      -analytic 	20.75216E+0    00.00000E+0    -28.92699E+2   00.00000E+0    00.00000E+0    
-
-+1.000Np+3     +2.000SO4-2    = Np(SO4)2-
-      log_k       +5.16             #Estimated by correlation with An(III) in function of ionic radii
-      -analytic 	51.60000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
-
-+1.000Np+4     +1.000Br-      = NpBr+3
-      log_k       +1.55             #Estimated by correlation with An(IV) in function of ionic radii
-      -analytic 	15.50000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
-
-+1.000Np+4     +1.000Cl-      = NpCl+3
-      log_k       +1.50             #01LEM/FUG
-      delta_h     +24.173   #kJ/mol 
-#     Enthalpy of formation: -698.928  kJ/mol  
-      -analytic 	57.34928E-1    00.00000E+0    -12.62644E+2   00.00000E+0    00.00000E+0    
-
-+1.000Np+4     +1.000F-       = NpF+3
-      log_k       +8.96             #01LEM/FUG
-      delta_h     +1.500    #kJ/mol 01LEM/FUG
-#     Enthalpy of formation: -889.872  kJ/mol  
-      -analytic 	92.22789E-1    00.00000E+0    -78.35046E+0   00.00000E+0    00.00000E+0    
-
-+1.000Np+4     +2.000F-       = NpF2+2
-      log_k       +15.70            #01LEM/FUG
-      delta_h     +15.928   #kJ/mol 
-#     Enthalpy of formation: -1210.793 kJ/mol  
-      -analytic 	18.49047E+0    00.00000E+0    -83.19774E+1   00.00000E+0    00.00000E+0    
-
-+1.000Np+4     +3.000F-       = NpF3+
-      log_k       +20.05            #01LEM/FUG
-      -analytic 	20.05000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
-
-+1.000Np+4     +4.000F-       = NpF4
-      log_k       +25.95            #01LEM/FUG
-      -analytic 	25.95000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
-
-+1.000Np+4     +1.000I-       = NpI+3
-      log_k       +1.50             #01LEM/FUG
-      -analytic 	15.00000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
-
-+1.000NpO2+    +1.000Acetate- = NpO2(Acetate)
-      log_k       +1.32             #11RIC/GRI
-      -analytic 	13.20000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
-
-+1.000NpO2+    +2.000Acetate- = NpO2(Acetate)2-
-      log_k       +3.42             #09TAK/TAK
-      -analytic 	34.20000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
-
-+1.000NpO2+    +3.000Acetate- = NpO2(Acetate)3-2
-      log_k       +3.57             #09TAK/TAK
-      -analytic 	35.70000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
-
-+1.000NpO2+    +1.000Cit-3    = NpO2(Cit)-2
-      log_k       +3.68             #05HUM/AND
-      -analytic 	36.80000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
-
-+1.000NpO2+    +1.000CO3-2    = NpO2(CO3)-
-      log_k       +4.96             #01LEM/FUG
-      delta_h     +59.912   #kJ/mol 
-#     Enthalpy of formation: -1593.499 kJ/mol  
-      -analytic 	15.45613E+0    00.00000E+0    -31.29422E+2   00.00000E+0    00.00000E+0    
-
-+1.000NpO2+2   -2.000H+       +1.000CO3-2    +2.000H2O      = NpO2(CO3)(OH)2-2
-      log_k       -7.69             #99CHO/BRO
-      -analytic 	-76.90000E-1   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
-
-+1.000NpO2+2   +2.000CO3-2    = NpO2(CO3)2-2
-      log_k       +15.00            #Upper limit value in 20GRE/GAO
-      -analytic 	15.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
-
-+1.000NpO2+    +2.000CO3-2    = NpO2(CO3)2-3
-      log_k       +6.53             #01LEM/FUG
-      delta_h     +39.024   #kJ/mol 
-#     Enthalpy of formation: -2289.617 kJ/mol  
-      -analytic 	13.36671E+0    00.00000E+0    -20.38365E+2   00.00000E+0    00.00000E+0    
-
-+1.000NpO2+    -1.000H+       +2.000CO3-2    +1.000H2O      = NpO2(CO3)2OH-4
-      log_k       -5.31             #01LEM/FUG
-      -analytic 	-53.10000E-1   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
-
-+1.000NpO2+2   +3.000CO3-2    = NpO2(CO3)3-4
-      log_k       +19.90            #20GRE/GAO
-      delta_h     -41.900   #kJ/mol 01LEM/FUG
-#     Enthalpy of formation: -2928.323 kJ/mol  
-      -analytic 	12.55944E+0    00.00000E+0    21.88589E+2    00.00000E+0    00.00000E+0    
-
-+1.000NpO2+    +3.000CO3-2    = NpO2(CO3)3-5
-      log_k       +5.50             
-      delta_h     -13.249   #kJ/mol 
+      -analytic 11.42237E-2 00E+0 27.2085E+2 00E+0 00E+0
+
+Ni+2 + Acetate- = Ni(Acetate)+
+      log_k 1.34 #11RIC/GRI
+      delta_h -8.761 #kJ/mol
+#     Enthalpy of formation: -549.783  kJ/mol
+      -analytic -19.48613E-2 00E+0 45.76189E+1 00E+0 00E+0
+
+Ni+2 + Cit-3 = Ni(Cit)-
+      log_k 6.76 #05HUM/AND
+      -analytic 67.6E-1 00E+0 00E+0 00E+0 00E+0
+
+Ni+2 + 2 Cit-3 = Ni(Cit)2-4
+      log_k 8.5 #05HUM/AND
+      -analytic 85E-1 00E+0 00E+0 00E+0 00E+0
+
+Ni+2 + CO3-2 = Ni(CO3)
+      log_k 4.2 #03BAE/BRA in 05GAM/BUG
+      delta_h 3.546 #kJ/mol
+#     Enthalpy of formation: -726.696  kJ/mol
+      -analytic 48.21233E-1 00E+0 -18.52205E+1 00E+0 00E+0
+
+Ni+2 + 2 CO3-2 = Ni(CO3)2-2
+      log_k 6.2 #03BAE/BRA; Uncertainty 03HUM/CUR
+      -analytic 62E-1 00E+0 00E+0 00E+0 00E+0
+
+Ni+2 + Edta-4 = Ni(Edta)-2
+      log_k 20.54 #05HUM/AND
+      delta_h -26.1 #kJ/mol 05HUM/AND
+#     Enthalpy of formation: -1785.912 kJ/mol
+      -analytic 15.96748E+0 00E+0 13.63298E+2 00E+0 00E+0
+
+Ni+2 + 2 H+ + Cit-3 = Ni(H2Cit)+
+      log_k 13.19 #05HUM/AND
+      -analytic 13.19E+0 00E+0 00E+0 00E+0 00E+0
+
+Ni+2 + H+ + Cit-3 = Ni(HCit)
+      log_k 10.52 #05HUM/BER
+      -analytic 10.52E+0 00E+0 00E+0 00E+0 00E+0
+
+Ni+2 + H+ + CO3-2 = Ni(HCO3)+
+      log_k 11.73 #03BAE/BRA; Uncertainty 03HUM/CUR
+      -analytic 11.73E+0 00E+0 00E+0 00E+0 00E+0
+
+Ni+2 + H+ + Edta-4 = Ni(HEdta)-
+      log_k 24.2 #05HUM/AND
+      -analytic 24.2E+0 00E+0 00E+0 00E+0 00E+0
+
+Ni+2 - H+ + H2(PO4)- = Ni(HPO4)
+      log_k -4.16 #05GAM/BUG
+      -analytic -41.6E-1 00E+0 00E+0 00E+0 00E+0
+
+Ni+2 + 2 HS- = Ni(HS)2
+      log_k 11.1 #02HUM/BER
+      -analytic 11.1E+0 00E+0 00E+0 00E+0 00E+0
+
+Ni+2 + Malonate-2 = Ni(Malonate)
+      log_k 4.39 #13GRI/CAM
+      -analytic 43.9E-1 00E+0 00E+0 00E+0 00E+0
+
+Ni+2 + 2 Malonate-2 = Ni(Malonate)2-2
+      log_k 8.15 #98KHA/RAD
+      -analytic 81.5E-1 00E+0 00E+0 00E+0 00E+0
+
+Ni+2 + NH3 = Ni(NH3)+2
+      log_k 2.61 #70LET
+      -analytic 26.1E-1 00E+0 00E+0 00E+0 00E+0
+
+Ni+2 + 2 NH3 = Ni(NH3)2+2
+      log_k 4.76 #70LET
+      -analytic 47.6E-1 00E+0 00E+0 00E+0 00E+0
+
+Ni+2 + 3 NH3 = Ni(NH3)3+2
+      log_k 6.79 #70LET
+      -analytic 67.9E-1 00E+0 00E+0 00E+0 00E+0
+
+Ni+2 + 4 NH3 = Ni(NH3)4+2
+      log_k 8.34 #70LET
+      -analytic 83.4E-1 00E+0 00E+0 00E+0 00E+0
+
+Ni+2 + NO3- = Ni(NO3)+
+      log_k 0.5 #05GAM/BUG
+      -analytic 50E-2 00E+0 00E+0 00E+0 00E+0
+
+Ni+2 + 2 NO3- = Ni(NO3)2
+      log_k -0.6 #76SMI/MAR in 89BAE/McK; Uncertainty is by analogy with Ni(NO3)+ and is preliminary.
+      -analytic -60E-2 00E+0 00E+0 00E+0 00E+0
+
+Ni+2 + Nta-3 = Ni(Nta)-
+      log_k 12.75 #95AKR/BOU
+      -analytic 12.75E+0 00E+0 00E+0 00E+0 00E+0
+
+Ni+2 + 2 Nta-3 = Ni(Nta)2-4
+      log_k 16.95 #95AKR/BOU
+      -analytic 16.95E+0 00E+0 00E+0 00E+0 00E+0
+
+Ni+2 - H+ + Edta-4 + H2O = Ni(OH)(Edta)-3
+      log_k 6.5 #04FEL/QAF
+      -analytic 65E-1 00E+0 00E+0 00E+0 00E+0
+
+Ni+2 - H+ + HIsa- + H2O = Ni(OH)(HIsa)
+      log_k -6.5 #18GON/GAO
+      -analytic -65E-1 00E+0 00E+0 00E+0 00E+0
+
+Ni+2 - H+ + Nta-3 + H2O = Ni(OH)(Nta)-2
+      log_k 1.47 #95AKR/BOU
+      -analytic 14.7E-1 00E+0 00E+0 00E+0 00E+0
+
+Ni+2 - H+ + H2O = Ni(OH)+
+      log_k -9.54 #05GAM/BUG
+      delta_h 53.8 #kJ/mol 05GAM/BUG
+#     Enthalpy of formation: -287.042  kJ/mol
+      -analytic -11.46446E-2 00E+0 -28.1017E+2 00E+0 00E+0
+
+Ni+2 - 2 H+ + 2 H2O = Ni(OH)2
+      log_k -18 #49GAY/GAR reevaluated in 05GAM/BUG
+      -analytic -18E+0 00E+0 00E+0 00E+0 00E+0
+
+Ni+2 - 2 H+ + HIsa- + 2 H2O = Ni(OH)2(HIsa)-
+      log_k -17.6 #18GON/GAO
+      -analytic -17.6E+0 00E+0 00E+0 00E+0 00E+0
+
+Ni+2 - 3 H+ + H2(PO4)- + 2 H2O = Ni(OH)2(HPO4)-2
+      log_k -23.24 #95LEM
+      -analytic -23.24E+0 00E+0 00E+0 00E+0 00E+0
+
+Ni+2 - 3 H+ + HIsa- + 3 H2O = Ni(OH)3(HIsa)-2
+      log_k -31 #18GON/GAO
+      -analytic -31E+0 00E+0 00E+0 00E+0 00E+0
+
+Ni+2 + Ox-2 = Ni(Ox)
+      log_k 5.19 #05HUM/AND
+      delta_h 0 #kJ/mol 05HUM/AND
+#     Enthalpy of formation: -885.672  kJ/mol
+      -analytic 51.9E-1 00E+0 00E+0 00E+0 00E+0
+
+Ni+2 + 2 Ox-2 = Ni(Ox)2-2
+      log_k 7.64 #05HUM/AND
+      delta_h -7.8 #kJ/mol 05HUM/AND
+#     Enthalpy of formation: -1724.132 kJ/mol
+      -analytic 62.73499E-1 00E+0 40.74224E+1 00E+0 00E+0
+
+Ni+2 + Phthalat-2 = Ni(Phthalat)
+      log_k 3 #11GRI/COL2
+      -analytic 30E-1 00E+0 00E+0 00E+0 00E+0
+
+Ni+2 + Pyrophos-4 = Ni(Pyrophos)-2
+      log_k 8.73 #05GAM/BUG
+      -analytic 87.3E-1 00E+0 00E+0 00E+0 00E+0
+
+Ni+2 + S2O3-2 = Ni(S2O3)
+      log_k 2.06 #51DEU/HEI in 64SIL/MAR
+      -analytic 20.6E-1 00E+0 00E+0 00E+0 00E+0
+
+Ni+2 + SeO4-2 = Ni(SeO4)
+      log_k 2.67 #05OLI/NOL
+      delta_h -0.68 #kJ/mol
+#     Enthalpy of formation: -659.192  kJ/mol
+      -analytic 25.50869E-1 00E+0 35.51887E+0 00E+0 00E+0
+
+Ni+2 + SO4-2 = Ni(SO4)
+      log_k 2.35 #05GAM/BUG
+      delta_h 5.66 #kJ/mol 05GAM/BUG
+#     Enthalpy of formation: -958.692  kJ/mol
+      -analytic 33.41589E-1 00E+0 -29.56424E+1 00E+0 00E+0
+
+Ni+2 + 2 SO4-2 = Ni(SO4)2-2
+      log_k 3.01 #89BAE/McK
+      -analytic 30.1E-1 00E+0 00E+0 00E+0 00E+0
+
+2 Ni+2 - H+ + H2O = Ni2(OH)+3
+      log_k -10.6 #05GAM/BUG
+      delta_h 45.9 #kJ/mol 05GAM/BUG
+#     Enthalpy of formation: -349.954  kJ/mol
+      -analytic -25.58665E-1 00E+0 -23.97524E+2 00E+0 00E+0
+
+4 Ni+2 - 4 H+ + 4 H2O = Ni4(OH)4+4
+      log_k -27.52 #05GAM/BUG
+      delta_h 190 #kJ/mol 05GAM/BUG
+#     Enthalpy of formation: -1173.368 kJ/mol
+      -analytic 57.66571E-1 00E+0 -99.24391E+2 00E+0 00E+0
+
+Ni+2 + Cl- = NiCl+
+      log_k 0.08 #05GAM/BUG
+      -analytic 80E-3 00E+0 00E+0 00E+0 00E+0
+
+Ni+2 + F- = NiF+
+      log_k 1.43 #05GAM/BUG
+      delta_h 9.5 #kJ/mol 05GAM/BUG
+#     Enthalpy of formation: -380.862  kJ/mol
+      -analytic 30.94329E-1 00E+0 -49.62196E+1 00E+0 00E+0
+
+Ni+2 + H+ + AsO4-3 = NiHAsO4
+      log_k 14.5
+      -analytic 14.5E+0 00E+0 00E+0 00E+0 00E+0
+
+Ni+2 + H+ + Pyrophos-4 = NiHPyrophos-
+      log_k 14.54 #05GAM/BUG
+      -analytic 14.54E+0 00E+0 00E+0 00E+0 00E+0
+
+Ni+2 + HS- = NiHS+
+      log_k 5.5 #02HUM/BER
+      -analytic 55E-1 00E+0 00E+0 00E+0 00E+0
+
+Np+4 + Acetate- = Np(Acetate)+3
+      log_k 5.83 #12GRI/GAR2
+      -analytic 58.3E-1 00E+0 00E+0 00E+0 00E+0
+
+Np+4 + 2 Acetate- = Np(Acetate)2+2
+      log_k 10 #11RIC/GRI
+      -analytic 10E+0 00E+0 00E+0 00E+0 00E+0
+
+Np+3 + CO3-2 = Np(CO3)+
+      log_k 7.67 #Estimated by correlation with An(III) in function of ionic radii
+      delta_h 19.064 #kJ/mol
+#     Enthalpy of formation: -1183.350 kJ/mol
+      -analytic 11.00987E+0 00E+0 -99.57821E+1 00E+0 00E+0
+
+Np+3 + 2 CO3-2 = Np(CO3)2-
+      log_k 12.6 #Estimated by correlation with An(III) in function of ionic radii
+      -analytic 12.6E+0 00E+0 00E+0 00E+0 00E+0
+
+Np+3 + 3 CO3-2 = Np(CO3)3-3
+      log_k 15.66 #01LEM/FUG
+      -analytic 15.66E+0 00E+0 00E+0 00E+0 00E+0
+
+Np+4 + 4 CO3-2 = Np(CO3)4-4
+      log_k 36.68 #01LEM/FUG
+      -analytic 36.68E+0 00E+0 00E+0 00E+0 00E+0
+
+Np+4 + 5 CO3-2 = Np(CO3)5-6
+      log_k 35.61 #01LEM/FUG
+      delta_h -1.595 #kJ/mol
+#     Enthalpy of formation: -3933.768 kJ/mol
+      -analytic 35.33057E+0 00E+0 83.31265E+0 00E+0 00E+0
+
+Np+4 + Edta-4 = Np(Edta)
+      log_k 31.2 #05HUM/AND
+      -analytic 31.2E+0 00E+0 00E+0 00E+0 00E+0
+
+Np+3 + Edta-4 = Np(Edta)-
+      log_k 19.9 #Recommended in 05HUM/AND
+      -analytic 19.9E+0 00E+0 00E+0 00E+0 00E+0
+
+Np+3 + H2(PO4)- = Np(H2PO4)+2
+      log_k 2.39 #Estimated by correlation with An(III) in function of ionic radii.
+      -analytic 23.9E-1 00E+0 00E+0 00E+0 00E+0
+
+Np+3 + H+ + Edta-4 = Np(HEdta)
+      log_k 22.02 #Analogy with Pu(HEdta)
+      -analytic 22.02E+0 00E+0 00E+0 00E+0 00E+0
+
+Np+3 - H+ + H2(PO4)- = Np(HPO4)+
+      log_k -1.88 #Estimated by correlation with An(III) in function of ionic radii
+      -analytic -18.8E-1 00E+0 00E+0 00E+0 00E+0
+
+Np+3 - 2 H+ + 2 H2(PO4)- = Np(HPO4)2-
+      log_k -5.61 #Estimated by correlation with An(III) in function of ionic radii
+      -analytic -56.1E-1 00E+0 00E+0 00E+0 00E+0
+
+Np+4 + NO3- = Np(NO3)+3
+      log_k 1.9 #01LEM/FUG
+      -analytic 19E-1 00E+0 00E+0 00E+0 00E+0
+
+Np+3 + Nta-3 = Np(Nta)
+      log_k 13 #95AKR/BOU
+      -analytic 13E+0 00E+0 00E+0 00E+0 00E+0
+
+Np+4 + Nta-3 = Np(Nta)+
+      log_k 20.7 #95AKR/BOU
+      -analytic 20.7E+0 00E+0 00E+0 00E+0 00E+0
+
+Np+3 - H+ + H2O = Np(OH)+2
+      log_k -6.8 #01LEM/FUG
+      delta_h 36.997 #kJ/mol
+#     Enthalpy of formation: -776.017  kJ/mol
+      -analytic -31.84038E-2 00E+0 -19.32488E+2 00E+0 00E+0
+
+Np+4 - H+ + H2O = Np(OH)+3
+      log_k 0.55 #03GUI/FAN
+      delta_h 26.743 #kJ/mol
+#     Enthalpy of formation: -815.109  kJ/mol
+      -analytic 52.35172E-1 00E+0 -13.96884E+2 00E+0 00E+0
+
+Np+4 - 2 H+ + 2 CO3-2 + 2 H2O = Np(OH)2(CO3)2-2
+      log_k 16.92 #99RAI/HES2
+      -analytic 16.92E+0 00E+0 00E+0 00E+0 00E+0
+
+Np+3 - 2 H+ + 2 H2O = Np(OH)2+
+      log_k -17 #80ALL/KIP
+      delta_h 103.262 #kJ/mol
+#     Enthalpy of formation: -995.582  kJ/mol
+      -analytic 10.90726E-1 00E+0 -53.9375E+2 00E+0 00E+0
+
+Np+4 - 2 H+ + 2 H2O = Np(OH)2+2
+      log_k 0.35 #03GUI/FAN
+      delta_h 44.742 #kJ/mol
+#     Enthalpy of formation: -1082.939 kJ/mol
+      -analytic 81.88462E-1 00E+0 -23.37037E+2 00E+0 00E+0
+
+Np+4 - 2 H+ + Edta-4 + 2 H2O = Np(OH)2Edta-2
+      log_k 18.24 #23ROD/COL
+      -analytic 18.24E+0 00E+0 00E+0 00E+0 00E+0
+
+Np+3 - 3 H+ + 3 H2O = Np(OH)3
+      log_k -27 #80ALL/KIP
+      delta_h 159.163 #kJ/mol
+#     Enthalpy of formation: -1225.510 kJ/mol
+      -analytic 88.41606E-2 00E+0 -83.13662E+2 00E+0 00E+0
+
+Np+4 - 3 H+ + 3 H2O = Np(OH)3+
+      log_k -2.8 #01NEC/KIM, 99NEC
+      delta_h 70.765 #kJ/mol
+#     Enthalpy of formation: -1342.745 kJ/mol
+      -analytic 95.97496E-1 00E+0 -36.96313E+2 00E+0 00E+0
+
+Np+4 - 3 H+ + Edta-4 + 3 H2O = Np(OH)3Edta-3
+      log_k 8.62 #23ROD/COL
+      -analytic 86.2E-1 00E+0 00E+0 00E+0 00E+0
+
+Np+4 - 4 H+ + 4 H2O = Np(OH)4
+      log_k -8.3 #20GRE/GAO
+      delta_h 100.98 #kJ/mol
+#     Enthalpy of formation: -1598.360 kJ/mol
+      -analytic 93.90937E-1 00E+0 -52.74553E+2 00E+0 00E+0
+
+Np+4 - 4 H+ + HGlu- + 4 H2O = Np(OH)4(HGlu)-
+      log_k -5.89 #Analogy with An(IV)-ISA
+      -analytic -58.9E-1 00E+0 00E+0 00E+0 00E+0
+
+Np+4 - 4 H+ + 2 HGlu- + 4 H2O = Np(OH)4(HGlu)2-2
+      log_k -3.69 #Analogy with An(IV)-ISA
+      -analytic -36.9E-1 00E+0 00E+0 00E+0 00E+0
+
+Np+4 - 4 H+ + HIsa- + 4 H2O = Np(OH)4(HIsa)-
+      log_k -5.89 #23ROD/COL
+      -analytic -58.9E-1 00E+0 00E+0 00E+0 00E+0
+
+Np+4 - 4 H+ + 2 HIsa- + 4 H2O = Np(OH)4(HIsa)2-2
+      log_k -3.69 #23ROD/COL
+      -analytic -36.9E-1 00E+0 00E+0 00E+0 00E+0
+
+Np+4 - H+ + Edta-4 + H2O = Np(OH)Edta-
+      log_k 23.73 #23ROD/COL
+      -analytic 23.73E+0 00E+0 00E+0 00E+0 00E+0
+
+Np+4 + Ox-2 = Np(Ox)+2
+      log_k 11.16 #12GRI/GAR2
+      -analytic 11.16E+0 00E+0 00E+0 00E+0 00E+0
+
+Np+4 + 2 Ox-2 = Np(Ox)2
+      log_k 19.94 #12GRI/GAR2
+      -analytic 19.94E+0 00E+0 00E+0 00E+0 00E+0
+
+Np+4 + 3 Ox-2 = Np(Ox)3-2
+      log_k 25.19 #12GRI/GAR2
+      -analytic 25.19E+0 00E+0 00E+0 00E+0 00E+0
+
+Np+3 - 2 H+ + H2(PO4)- = Np(PO4)
+      log_k -8.07 #Estimated by correlation with An(III) in function of ionic radii
+      -analytic -80.7E-1 00E+0 00E+0 00E+0 00E+0
+
+Np+3 - 4 H+ + 2 H2(PO4)- = Np(PO4)2-3
+      log_k -20.03 #Estimated by correlation with An(III) in function of ionic radii
+      -analytic -20.03E+0 00E+0 00E+0 00E+0 00E+0
+
+Np+3 + SO4-2 = Np(SO4)+
+      log_k 3.72 #Estimated by correlation with An(III) in function of ionic radii
+      delta_h 21.188 #kJ/mol
+#     Enthalpy of formation: -1415.336 kJ/mol
+      -analytic 74.31978E-1 00E+0 -11.06726E+2 00E+0 00E+0
+
+Np+4 + SO4-2 = Np(SO4)+2
+      log_k 6.85 #01LEM/FUG
+      delta_h 29.84 #kJ/mol 01LEM/FUG
+#     Enthalpy of formation: -1435.522 kJ/mol
+      -analytic 12.07774E+0 00E+0 -15.58652E+2 00E+0 00E+0
+
+Np+4 + 2 SO4-2 = Np(SO4)2
+      log_k 11.05 #01LEM/FUG
+      delta_h 55.38 #kJ/mol 01LEM/FUG
+#     Enthalpy of formation: -2319.322 kJ/mol
+      -analytic 20.75216E+0 00E+0 -28.92699E+2 00E+0 00E+0
+
+Np+3 + 2 SO4-2 = Np(SO4)2-
+      log_k 5.16 #Estimated by correlation with An(III) in function of ionic radii
+      -analytic 51.6E-1 00E+0 00E+0 00E+0 00E+0
+
+Np+4 + Br- = NpBr+3
+      log_k 1.55 #Estimated by correlation with An(IV) in function of ionic radii
+      -analytic 15.5E-1 00E+0 00E+0 00E+0 00E+0
+
+Np+4 + Cl- = NpCl+3
+      log_k 1.5 #01LEM/FUG
+      delta_h 24.173 #kJ/mol
+#     Enthalpy of formation: -698.928  kJ/mol
+      -analytic 57.34928E-1 00E+0 -12.62644E+2 00E+0 00E+0
+
+Np+4 + F- = NpF+3
+      log_k 8.96 #01LEM/FUG
+      delta_h 1.5 #kJ/mol 01LEM/FUG
+#     Enthalpy of formation: -889.872  kJ/mol
+      -analytic 92.22789E-1 00E+0 -78.35046E+0 00E+0 00E+0
+
+Np+4 + 2 F- = NpF2+2
+      log_k 15.7 #01LEM/FUG
+      delta_h 15.928 #kJ/mol
+#     Enthalpy of formation: -1210.793 kJ/mol
+      -analytic 18.49047E+0 00E+0 -83.19774E+1 00E+0 00E+0
+
+Np+4 + 3 F- = NpF3+
+      log_k 20.05 #01LEM/FUG
+      -analytic 20.05E+0 00E+0 00E+0 00E+0 00E+0
+
+Np+4 + 4 F- = NpF4
+      log_k 25.95 #01LEM/FUG
+      -analytic 25.95E+0 00E+0 00E+0 00E+0 00E+0
+
+Np+4 + I- = NpI+3
+      log_k 1.5 #01LEM/FUG
+      -analytic 15E-1 00E+0 00E+0 00E+0 00E+0
+
+NpO2+ + Acetate- = NpO2(Acetate)
+      log_k 1.32 #11RIC/GRI
+      -analytic 13.2E-1 00E+0 00E+0 00E+0 00E+0
+
+NpO2+ + 2 Acetate- = NpO2(Acetate)2-
+      log_k 3.42 #09TAK/TAK
+      -analytic 34.2E-1 00E+0 00E+0 00E+0 00E+0
+
+NpO2+ + 3 Acetate- = NpO2(Acetate)3-2
+      log_k 3.57 #09TAK/TAK
+      -analytic 35.7E-1 00E+0 00E+0 00E+0 00E+0
+
+NpO2+ + Cit-3 = NpO2(Cit)-2
+      log_k 3.68 #05HUM/AND
+      -analytic 36.8E-1 00E+0 00E+0 00E+0 00E+0
+
+NpO2+ + CO3-2 = NpO2(CO3)-
+      log_k 4.96 #01LEM/FUG
+      delta_h 59.912 #kJ/mol
+#     Enthalpy of formation: -1593.499 kJ/mol
+      -analytic 15.45613E+0 00E+0 -31.29422E+2 00E+0 00E+0
+
+NpO2+2 - 2 H+ + CO3-2 + 2 H2O = NpO2(CO3)(OH)2-2
+      log_k -7.69 #99CHO/BRO
+      -analytic -76.9E-1 00E+0 00E+0 00E+0 00E+0
+
+NpO2+2 + 2 CO3-2 = NpO2(CO3)2-2
+      log_k 15 #Upper limit value in 20GRE/GAO
+      -analytic 15E+0 00E+0 00E+0 00E+0 00E+0
+
+NpO2+ + 2 CO3-2 = NpO2(CO3)2-3
+      log_k 6.53 #01LEM/FUG
+      delta_h 39.024 #kJ/mol
+#     Enthalpy of formation: -2289.617 kJ/mol
+      -analytic 13.36671E+0 00E+0 -20.38365E+2 00E+0 00E+0
+
+NpO2+ - H+ + 2 CO3-2 + H2O = NpO2(CO3)2OH-4
+      log_k -5.31 #01LEM/FUG
+      -analytic -53.1E-1 00E+0 00E+0 00E+0 00E+0
+
+NpO2+2 + 3 CO3-2 = NpO2(CO3)3-4
+      log_k 19.9 #20GRE/GAO
+      delta_h -41.9 #kJ/mol 01LEM/FUG
+#     Enthalpy of formation: -2928.323 kJ/mol
+      -analytic 12.55944E+0 00E+0 21.88589E+2 00E+0 00E+0
+
+NpO2+ + 3 CO3-2 = NpO2(CO3)3-5
+      log_k 5.5
+      delta_h -13.249 #kJ/mol
 #     Enthalpy of formation: -3017.120 kJ/mol  01LEM/FUG
-      -analytic 	31.78875E-1    00.00000E+0    69.20435E+1    00.00000E+0    00.00000E+0    
+      -analytic 31.78875E-1 00E+0 69.20435E+1 00E+0 00E+0
 
-+1.000NpO2+    +1.000Edta-4   = NpO2(Edta)-3
-      log_k       +9.23             #05HUM/AND
-      -analytic 	92.30000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+NpO2+ + Edta-4 = NpO2(Edta)-3
+      log_k 9.23 #05HUM/AND
+      -analytic 92.3E-1 00E+0 00E+0 00E+0 00E+0
 
-+1.000NpO2+    +2.000H+       +1.000Edta-4   = NpO2(H2Edta)-
-      log_k       +22.51            #05HUM/AND
-      -analytic 	22.51000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+NpO2+ + 2 H+ + Edta-4 = NpO2(H2Edta)-
+      log_k 22.51 #05HUM/AND
+      -analytic 22.51E+0 00E+0 00E+0 00E+0 00E+0
 
-+1.000NpO2+    +1.000H2(PO4)- = NpO2(H2PO4)
-      log_k       +1.40             #20GRE/GAO
-      -analytic 	14.00000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+NpO2+ + H2(PO4)- = NpO2(H2PO4)
+      log_k 1.4 #20GRE/GAO
+      -analytic 14E-1 00E+0 00E+0 00E+0 00E+0
 
-+1.000NpO2+    +1.000H+       +1.000Edta-4   = NpO2(HEdta)-2
-      log_k       +17.06            #05HUM/AND
-      -analytic 	17.06000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+NpO2+ + H+ + Edta-4 = NpO2(HEdta)-2
+      log_k 17.06 #05HUM/AND
+      -analytic 17.06E+0 00E+0 00E+0 00E+0 00E+0
 
-+1.000NpO2+    +1.000HGlu-    = NpO2(HGlu)
-      log_k       +1.68             #06ZHA/CLA
-      -analytic 	16.80000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+NpO2+ + HGlu- = NpO2(HGlu)
+      log_k 1.68 #06ZHA/CLA
+      -analytic 16.8E-1 00E+0 00E+0 00E+0 00E+0
 
-+1.000NpO2+    +2.000HGlu-    = NpO2(HGlu)2-
-      log_k       +2.39             #06ZHA/CLA
-      -analytic 	23.90000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+NpO2+ + 2 HGlu- = NpO2(HGlu)2-
+      log_k 2.39 #06ZHA/CLA
+      -analytic 23.9E-1 00E+0 00E+0 00E+0 00E+0
 
-+1.000NpO2+    +1.000H+       +1.000Nta-3    = NpO2(HNta)-
-      log_k       +11.70            #95AKR/BOU
-      -analytic 	11.70000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+NpO2+ + H+ + Nta-3 = NpO2(HNta)-
+      log_k 11.7 #95AKR/BOU
+      -analytic 11.7E+0 00E+0 00E+0 00E+0 00E+0
 
-+1.000NpO2+2   -1.000H+       +1.000H2(PO4)- = NpO2(HPO4)
-      log_k       -1.01             #01LEM/FUG
-      delta_h     +92.195   #kJ/mol 
-#     Enthalpy of formation: -2071.137 kJ/mol  
-      -analytic 	15.14187E+0    00.00000E+0    -48.15680E+2   00.00000E+0    00.00000E+0    
+NpO2+2 - H+ + H2(PO4)- = NpO2(HPO4)
+      log_k -1.01 #01LEM/FUG
+      delta_h 92.195 #kJ/mol
+#     Enthalpy of formation: -2071.137 kJ/mol
+      -analytic 15.14187E+0 00E+0 -48.1568E+2 00E+0 00E+0
 
-+1.000NpO2+    -1.000H+       +1.000H2(PO4)- = NpO2(HPO4)-
-      log_k       -4.26             #20GRE/GAO
-      delta_h     -7.400    #kJ/mol 20GRE/GAO
-#     Enthalpy of formation: -2288.181 kJ/mol  
-      -analytic 	-55.56424E-1   00.00000E+0    38.65289E+1    00.00000E+0    00.00000E+0    
+NpO2+ - H+ + H2(PO4)- = NpO2(HPO4)-
+      log_k -4.26 #20GRE/GAO
+      delta_h -7.4 #kJ/mol 20GRE/GAO
+#     Enthalpy of formation: -2288.181 kJ/mol
+      -analytic -55.56424E-1 00E+0 38.65289E+1 00E+0 00E+0
 
-+1.000NpO2+2   -2.000H+       +2.000H2(PO4)- = NpO2(HPO4)2-2
-      log_k       -4.92             #01LEM/FUG
-      -analytic 	-49.20000E-1   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+NpO2+2 - 2 H+ + 2 H2(PO4)- = NpO2(HPO4)2-2
+      log_k -4.92 #01LEM/FUG
+      -analytic -49.2E-1 00E+0 00E+0 00E+0 00E+0
 
-+1.000NpO2+2   +1.000NO3-     = NpO2(NO3)+
-      log_k       +0.10             #12GRI/GAR2 in analogy to UO2(NO3)+
-      -analytic 	10.00000E-2    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+NpO2+2 + NO3- = NpO2(NO3)+
+      log_k 0.1 #12GRI/GAR2 in analogy to UO2(NO3)+
+      -analytic 10E-2 00E+0 00E+0 00E+0 00E+0
 
-+1.000NpO2+    +1.000Nta-3    = NpO2(Nta)-2
-      log_k       +7.46             #95AKR/BOU
-      -analytic 	74.60000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+NpO2+ + Nta-3 = NpO2(Nta)-2
+      log_k 7.46 #95AKR/BOU
+      -analytic 74.6E-1 00E+0 00E+0 00E+0 00E+0
 
-+1.000NpO2+    -1.000H+       +1.000H2O      = NpO2(OH)
-      log_k       -11.30            #01LEM/FUG
-      delta_h     +64.785   #kJ/mol 
-#     Enthalpy of formation: -1199.226 kJ/mol  
-      -analytic 	49.84480E-3    00.00000E+0    -33.83956E+2   00.00000E+0    00.00000E+0    
+NpO2+ - H+ + H2O = NpO2(OH)
+      log_k -11.3 #01LEM/FUG
+      delta_h 64.785 #kJ/mol
+#     Enthalpy of formation: -1199.226 kJ/mol
+      -analytic 49.8448E-3 00E+0 -33.83956E+2 00E+0 00E+0
 
-+1.000NpO2+2   -1.000H+       +1.000H2O      = NpO2(OH)+
-      log_k       -5.10             #01LEM/FUG
-      delta_h     +42.956   #kJ/mol 
-#     Enthalpy of formation: -1103.606 kJ/mol  
-      -analytic 	24.25568E-1    00.00000E+0    -22.43748E+2   00.00000E+0    00.00000E+0    
+NpO2+2 - H+ + H2O = NpO2(OH)+
+      log_k -5.1 #01LEM/FUG
+      delta_h 42.956 #kJ/mol
+#     Enthalpy of formation: -1103.606 kJ/mol
+      -analytic 24.25568E-1 00E+0 -22.43748E+2 00E+0 00E+0
 
-+1.000NpO2+2   -2.000H+       +2.000H2O      = NpO2(OH)2
-      log_k       -12.21            #Estimated by correlation with An(VI) in funciton of ionic radii
-      -analytic 	-12.21000E+0   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+NpO2+2 - 2 H+ + 2 H2O = NpO2(OH)2
+      log_k -12.21 #Estimated by correlation with An(VI) in funciton of ionic radii
+      -analytic -12.21E+0 00E+0 00E+0 00E+0 00E+0
 
-+1.000NpO2+    -2.000H+       +2.000H2O      = NpO2(OH)2-
-      log_k       -23.60            #01LEM/FUG
-      delta_h     +118.610  #kJ/mol 
-#     Enthalpy of formation: -1431.230 kJ/mol  
-      -analytic 	-28.20420E-1   00.00000E+0    -61.95432E+2   00.00000E+0    00.00000E+0    
+NpO2+ - 2 H+ + 2 H2O = NpO2(OH)2-
+      log_k -23.6 #01LEM/FUG
+      delta_h 118.61 #kJ/mol
+#     Enthalpy of formation: -1431.230 kJ/mol
+      -analytic -28.2042E-1 00E+0 -61.95432E+2 00E+0 00E+0
 
-+1.000NpO2+2   -3.000H+       +3.000H2O      = NpO2(OH)3-
-      log_k       -21.20            #20GRE/GAO
-      -analytic 	-21.20000E+0   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+NpO2+2 - 3 H+ + 3 H2O = NpO2(OH)3-
+      log_k -21.2 #20GRE/GAO
+      -analytic -21.2E+0 00E+0 00E+0 00E+0 00E+0
 
-+1.000NpO2+2   -4.000H+       +4.000H2O      = NpO2(OH)4-2
-      log_k       -32.00            #20GRE/GAO
-      -analytic 	-32.00000E+0   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+NpO2+2 - 4 H+ + 4 H2O = NpO2(OH)4-2
+      log_k -32 #20GRE/GAO
+      -analytic -32E+0 00E+0 00E+0 00E+0 00E+0
 
-+1.000NpO2+    +1.000Ox-2     = NpO2(Ox)-
-      log_k       +3.90             #05HUM/AND
-      delta_h     -1.300    #kJ/mol 20MAI/TRU
-#     Enthalpy of formation: -1810.141 kJ/mol  
-      -analytic 	36.72250E-1    00.00000E+0    67.90373E+0    00.00000E+0    00.00000E+0    
+NpO2+ + Ox-2 = NpO2(Ox)-
+      log_k 3.9 #05HUM/AND
+      delta_h -1.3 #kJ/mol 20MAI/TRU
+#     Enthalpy of formation: -1810.141 kJ/mol
+      -analytic 36.7225E-1 00E+0 67.90373E+0 00E+0 00E+0
 
-+1.000NpO2+    +2.000Ox-2     = NpO2(Ox)2-3
-      log_k       +5.80             #05HUM/AND
-      delta_h     -8.700    #kJ/mol 20MAI/TRU
-#     Enthalpy of formation: -2648.201 kJ/mol  
-      -analytic 	42.75825E-1    00.00000E+0    45.44326E+1    00.00000E+0    00.00000E+0    
+NpO2+ + 2 Ox-2 = NpO2(Ox)2-3
+      log_k 5.8 #05HUM/AND
+      delta_h -8.7 #kJ/mol 20MAI/TRU
+#     Enthalpy of formation: -2648.201 kJ/mol
+      -analytic 42.75825E-1 00E+0 45.44326E+1 00E+0 00E+0
 
-+1.000NpO2+2   +1.000SO4-2    = NpO2(SO4)
-      log_k       +3.28             #01LEM/FUG
-      delta_h     +16.700   #kJ/mol 01LEM/FUG
-#     Enthalpy of formation: -1753.373 kJ/mol  
-      -analytic 	62.05714E-1    00.00000E+0    -87.23018E+1   00.00000E+0    00.00000E+0    
+NpO2+2 + SO4-2 = NpO2(SO4)
+      log_k 3.28 #01LEM/FUG
+      delta_h 16.7 #kJ/mol 01LEM/FUG
+#     Enthalpy of formation: -1753.373 kJ/mol
+      -analytic 62.05714E-1 00E+0 -87.23018E+1 00E+0 00E+0
 
-+1.000NpO2+    +1.000SO4-2    = NpO2(SO4)-
-      log_k       +1.30             #20GRE/GAO
-      delta_h     +22.000   #kJ/mol 20GRE/GAO
-#     Enthalpy of formation: -1865.521 kJ/mol  
-      -analytic 	51.54235E-1    00.00000E+0    -11.49140E+2   00.00000E+0    00.00000E+0    
+NpO2+ + SO4-2 = NpO2(SO4)-
+      log_k 1.3 #20GRE/GAO
+      delta_h 22 #kJ/mol 20GRE/GAO
+#     Enthalpy of formation: -1865.521 kJ/mol
+      -analytic 51.54235E-1 00E+0 -11.4914E+2 00E+0 00E+0
 
-+1.000NpO2+2   +2.000SO4-2    = NpO2(SO4)2-2
-      log_k       +4.70             #01LEM/FUG
-      delta_h     +26.000   #kJ/mol 01LEM/FUG
-#     Enthalpy of formation: -2653.413 kJ/mol  
-      -analytic 	92.55004E-1    00.00000E+0    -13.58075E+2   00.00000E+0    00.00000E+0    
+NpO2+2 + 2 SO4-2 = NpO2(SO4)2-2
+      log_k 4.7 #01LEM/FUG
+      delta_h 26 #kJ/mol 01LEM/FUG
+#     Enthalpy of formation: -2653.413 kJ/mol
+      -analytic 92.55004E-1 00E+0 -13.58075E+2 00E+0 00E+0
 
-+1.000NpO2+    +1.000Cl-      = NpO2Cl
-      log_k       -0.93             #94NEC/KIM
-      delta_h     +25.971   #kJ/mol 
-#     Enthalpy of formation: -1119.289 kJ/mol  
-      -analytic 	36.19924E-1    00.00000E+0    -13.56560E+2   00.00000E+0    00.00000E+0    
+NpO2+ + Cl- = NpO2Cl
+      log_k -0.93 #94NEC/KIM
+      delta_h 25.971 #kJ/mol
+#     Enthalpy of formation: -1119.289 kJ/mol
+      -analytic 36.19924E-1 00E+0 -13.5656E+2 00E+0 00E+0
 
-+1.000NpO2+2   +1.000Cl-      = NpO2Cl+
-      log_k       +0.40             #01LEM/FUG
-      delta_h     +8.387    #kJ/mol 
-#     Enthalpy of formation: -1019.426 kJ/mol  
-      -analytic 	18.69339E-1    00.00000E+0    -43.80835E+1   00.00000E+0    00.00000E+0    
+NpO2+2 + Cl- = NpO2Cl+
+      log_k 0.4 #01LEM/FUG
+      delta_h 8.387 #kJ/mol
+#     Enthalpy of formation: -1019.426 kJ/mol
+      -analytic 18.69339E-1 00E+0 -43.80835E+1 00E+0 00E+0
 
-+1.000NpO2+2   +1.000CO3-2    = NpO2CO3
-      log_k       +9.86             #20GRE/GAO
-      -analytic 	98.60000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+NpO2+2 + CO3-2 = NpO2CO3
+      log_k 9.86 #20GRE/GAO
+      -analytic 98.6E-1 00E+0 00E+0 00E+0 00E+0
 
-+1.000NpO2+    +1.000F-       = NpO2F
-      log_k       +1.40             #20GRE/GAO
-      -analytic 	14.00000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+NpO2+ + F- = NpO2F
+      log_k 1.4 #20GRE/GAO
+      -analytic 14E-1 00E+0 00E+0 00E+0 00E+0
 
-+1.000NpO2+2   +1.000F-       = NpO2F+
-      log_k       +4.57             #01LEM/FUG
-      delta_h     +1.400    #kJ/mol 
-#     Enthalpy of formation: -1194.682 kJ/mol  
-      -analytic 	48.15269E-1    00.00000E+0    -73.12709E+0   00.00000E+0    00.00000E+0    
+NpO2+2 + F- = NpO2F+
+      log_k 4.57 #01LEM/FUG
+      delta_h 1.4 #kJ/mol
+#     Enthalpy of formation: -1194.682 kJ/mol
+      -analytic 48.15269E-1 00E+0 -73.12709E+0 00E+0 00E+0
 
-+1.000NpO2+2   +2.000F-       = NpO2F2
-      log_k       +7.60             #01LEM/FUG
-      delta_h     +4.320    #kJ/mol 
-#     Enthalpy of formation: -1527.113 kJ/mol  
-      -analytic 	83.56832E-1    00.00000E+0    -22.56493E+1   00.00000E+0    00.00000E+0    
+NpO2+2 + 2 F- = NpO2F2
+      log_k 7.6 #01LEM/FUG
+      delta_h 4.32 #kJ/mol
+#     Enthalpy of formation: -1527.113 kJ/mol
+      -analytic 83.56832E-1 00E+0 -22.56493E+1 00E+0 00E+0
 
-+1.000NpO2+    +2.000F-       = NpO2F2-
-      log_k       +1.90             #20GRE/GAO
-      -analytic 	19.00000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+NpO2+ + 2 F- = NpO2F2-
+      log_k 1.9 #20GRE/GAO
+      -analytic 19E-1 00E+0 00E+0 00E+0 00E+0
 
-+1.000NpO2+2   +1.000H2(PO4)- = NpO2H2PO4+
-      log_k       +3.32             #01LEM/FUG
-      -analytic 	33.20000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+NpO2+2 + H2(PO4)- = NpO2H2PO4+
+      log_k 3.32 #01LEM/FUG
+      -analytic 33.2E-1 00E+0 00E+0 00E+0 00E+0
 
--1.000H+       +1.000H2O      = OH-
-      log_k       -14.00            
-      delta_h     +55.815   #kJ/mol 
+- H+ + H2O = OH-
+      log_k -14
+      delta_h 55.815 #kJ/mol
 #     Enthalpy of formation: -230.015  kJ/mol  89COX/WAG
-      -analytic 	-42.21632E-1   00.00000E+0    -29.15420E+2   00.00000E+0    00.00000E+0    
-
--1.000H+       +1.000Pa+4     +1.000H2O      = Pa(OH)+3
-      log_k       +0.84             #76BAE/MES
-      -analytic 	84.00000E-2    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
-
--2.000H+       +1.000Pa+4     +2.000H2O      = Pa(OH)2+2
-      log_k       -0.02             #76BAE/MES
-      -analytic 	-20.00000E-3   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
-
--3.000H+       +1.000Pa+4     +3.000H2O      = Pa(OH)3+
-      log_k       -1.50             #76BAE/MES
-      -analytic 	-15.00000E-1   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
-
-+1.000H+       +1.000PaO2+    = PaO(OH)+2
-      log_k       +1.25             #Original data 03TRU/LEN and 04FOU/PER
-      delta_h     -5.700    #kJ/mol 03TRU/LEN
-      -analytic 	25.14029E-2    00.00000E+0    29.77317E+1    00.00000E+0    00.00000E+0    
-
-+2.000H+       +1.000SO4-2    +1.000PaO2+    -1.000H2O      = PaO(SO4)+
-      log_k       +5.13             #07GIA/TRU
-      -analytic 	51.30000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
-
-+2.000H+       +2.000SO4-2    +1.000PaO2+    -1.000H2O      = PaO(SO4)2-
-      log_k       +8.24             #07GIA/TRU
-      -analytic 	82.40000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
-
-+2.000H+       +3.000SO4-2    +1.000PaO2+    -1.000H2O      = PaO(SO4)3-3
-      log_k       +9.83             #07GIA/TRU
-      -analytic 	98.30000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
-
--1.000H+       +1.000PaO2+    +1.000H2O      = PaO2(OH)
-      log_k       -7.00             #Original data 03TRU/LEN and 04FOU/PER
-      delta_h     +61.000   #kJ/mol 03TRU/LEN
-      -analytic 	36.86741E-1    00.00000E+0    -31.86252E+2   00.00000E+0    00.00000E+0    
-
--2.000H+       +1.000PaO2+    +2.000H2O      = PaO2(OH)2-
-      log_k       -16.40            #04FOU/PER
-      -analytic 	-16.40000E+0   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
-
-+1.000Pb+2     +1.000B(OH)4-  = Pb(B(OH)4)+
-      log_k       +5.20             #80BAS
-      -analytic 	52.00000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
-
-+1.000Pb+2     +3.000B(OH)4-  = Pb(B(OH)4)3-
-      log_k       +11.18            #80BAS
-      -analytic 	11.18000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
-
-+1.000Pb+2     +1.000CO3-2    = Pb(CO3)
-      log_k       +7.00             #06BLA/PIA
-      delta_h     -3.015    #kJ/mol 
-#     Enthalpy of formation: -677.326  kJ/mol  
-      -analytic 	64.71795E-1    00.00000E+0    15.74844E+1    00.00000E+0    00.00000E+0    
-
-+1.000Pb+2     +2.000CO3-2    = Pb(CO3)2-2
-      log_k       +10.13            #99LOT/OCH; Uncertainty to include available data.
-      -analytic 	10.13000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
-
-+1.000Pb+2     +1.000Edta-4   = Pb(Edta)-2
-      log_k       +18.80            #04MAR/SMI
-      -analytic 	18.80000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
-
-+1.000Pb+2     +2.000H+       +1.000Edta-4   = Pb(H2Edta)
-      log_k       +24.90            #04MAR/SMI
-      -analytic 	24.90000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
-
-+1.000Pb+2     +1.000H2(PO4)- = Pb(H2PO4)+
-      log_k       +1.50             #74NRI
-      -analytic 	15.00000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
-
-+1.000Pb+2     +1.000H+       +1.000Edta-4   = Pb(HEdta)-
-      log_k       +23.00            #04MAR/SMI
-      -analytic 	23.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
-
-+1.000Pb+2     +2.000HS-      = Pb(HS)2
-      log_k       +15.01            #06BLA/PIA; Uncertainty to include available data.
-      delta_h     -65.579   #kJ/mol 
-#     Enthalpy of formation: -97.259   kJ/mol  
-      -analytic 	35.21052E-1    00.00000E+0    34.25430E+2    00.00000E+0    00.00000E+0    
-
-+1.000Pb+2     +3.000HS-      = Pb(HS)3-
-      log_k       +16.26            #06BLA/PIA; Uncertainty to include available data.
-      delta_h     -73.329   #kJ/mol 
-#     Enthalpy of formation: -121.309  kJ/mol  
-      -analytic 	34.13311E-1    00.00000E+0    38.30240E+2    00.00000E+0    00.00000E+0    
-
-+1.000Pb+2     +1.000NO3-     = Pb(NO3)+
-      log_k       +1.06             #99LOT/OCH
-      -analytic 	10.60000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
-
-+1.000Pb+2     +2.000NO3-     = Pb(NO3)2
-      log_k       +1.48             #99LOT/OCH
-      delta_h     -11.012   #kJ/mol 
-#     Enthalpy of formation: -423.792  kJ/mol  
-      -analytic 	-44.92196E-2   00.00000E+0    57.51968E+1    00.00000E+0    00.00000E+0    
-
-+1.000Pb+2     -1.000H+       +1.000H2O      = Pb(OH)+
-      log_k       -7.51             #99LOT/OCH; Uncertainty to include available data.
-      delta_h     +53.920   #kJ/mol 
-#     Enthalpy of formation: -230.990  kJ/mol  
-      -analytic 	19.36379E-1    00.00000E+0    -28.16438E+2   00.00000E+0    00.00000E+0    
-
-+1.000Pb+2     -2.000H+       +2.000H2O      = Pb(OH)2
-      log_k       -16.95            #99LOT/OCH; Uncertainty to include available data.
-      delta_h     +97.824   #kJ/mol 
-#     Enthalpy of formation: -472.915  kJ/mol  
-      -analytic 	18.80291E-2    00.00000E+0    -51.09703E+2   00.00000E+0    00.00000E+0    
-
-+1.000Pb+2     -3.000H+       +3.000H2O      = Pb(OH)3-
-      log_k       -27.20            #01PER/HEF
-      delta_h     +130.485  #kJ/mol 
-#     Enthalpy of formation: -726.085  kJ/mol  
-      -analytic 	-43.40009E-1   00.00000E+0    -68.15706E+2   00.00000E+0    00.00000E+0    
-
-+1.000Pb+2     -4.000H+       +4.000H2O      = Pb(OH)4-2
-      log_k       -38.90            #01PER/HEF
-      delta_h     +197.474  #kJ/mol 
-#     Enthalpy of formation: -944.925  kJ/mol  
-      -analytic 	-43.04040E-1   00.00000E+0    -10.31479E+3   00.00000E+0    00.00000E+0    
-
-+1.000Pb+2     +1.000Ox-2     = Pb(Ox)
-      log_k       +5.85             #13XIO/KIR
-      -analytic 	58.50000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
-
-+1.000Pb+2     +2.000Ox-2     = Pb(Ox)2-2
-      log_k       +8.05             #13XIO/KIR
-      -analytic 	80.50000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
-
-+1.000Pb+2     +1.000SeO3-2   = Pb(SeO3)
-      log_k       +5.73             #01SEB/POT2
-      -analytic 	57.30000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
-
-+1.000Pb+2     +1.000SO4-2    = Pb(SO4)
-      log_k       +2.82             #99LOT/OCH; Uncertainty to include available data.
-      delta_h     +6.861    #kJ/mol 
-#     Enthalpy of formation: -901.559  kJ/mol  
-      -analytic 	40.21996E-1    00.00000E+0    -35.83750E+1   00.00000E+0    00.00000E+0    
-
-+1.000Pb+2     +2.000SO4-2    = Pb(SO4)2-2
-      log_k       +3.47             #97MAR/SMI; Uncertainty to include available data.
-      -analytic 	34.70000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
-
-+2.000Pb+2     -1.000H+       +1.000H2O      = Pb2(OH)+3
-      log_k       -7.18             #99LOT/OCH; Uncertainty to include available data.
-      -analytic 	-71.80000E-1   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
-
-+4.000Pb+2     -4.000H+       +4.000H2O      = Pb4(OH)4+4
-      log_k       -20.63            #99LOT/OCH; Uncertainty to include available data.
-      delta_h     +82.038   #kJ/mol 
-#     Enthalpy of formation: -1057.601 kJ/mol  
-      -analytic 	-62.57559E-1   00.00000E+0    -42.85143E+2   00.00000E+0    00.00000E+0    
-
-+6.000Pb+2     -8.000H+       +8.000H2O      = Pb6(OH)8+4
-      log_k       -42.68            #99LOT/OCH
-      delta_h     +192.157  #kJ/mol 
-#     Enthalpy of formation: -2088.961 kJ/mol  
-      -analytic 	-90.15539E-1   00.00000E+0    -10.03706E+3   00.00000E+0    00.00000E+0    
-
-+1.000Pb+2     +1.000Br-      = PbBr+
-      log_k       +1.70             #82HÖG
-      delta_h     +4.220    #kJ/mol 
-#     Enthalpy of formation: -116.270  kJ/mol  
-      -analytic 	24.39312E-1    00.00000E+0    -22.04260E+1   00.00000E+0    00.00000E+0    
-
-+1.000Pb+2     +2.000Br-      = PbBr2
-      log_k       +1.90             #82HÖG
-      delta_h     +10.979   #kJ/mol 
-#     Enthalpy of formation: -230.920  kJ/mol  
-      -analytic 	38.23438E-1    00.00000E+0    -57.34731E+1   00.00000E+0    00.00000E+0    
-
-+1.000Pb+2     +3.000Br-      = PbBr3-
-      log_k       +2.90             #82HÖG
-      delta_h     +10.653   #kJ/mol 
-#     Enthalpy of formation: -352.656  kJ/mol  
-      -analytic 	47.66325E-1    00.00000E+0    -55.64449E+1   00.00000E+0    00.00000E+0    
-
-+1.000Pb+2     +1.000Cl-      = PbCl+
-      log_k       +1.44             #97SVE/SHO; Uncertainty to include available data.
-      delta_h     +4.318    #kJ/mol 
-#     Enthalpy of formation: -161.841  kJ/mol  
-      -analytic 	21.96481E-1    00.00000E+0    -22.55448E+1   00.00000E+0    00.00000E+0    
-
-+1.000Pb+2     +2.000Cl-      = PbCl2
-      log_k       +2.00             #97SVE/SHO; Uncertainty to include available data.
-      delta_h     +7.948    #kJ/mol 
-#     Enthalpy of formation: -325.291  kJ/mol  
-      -analytic 	33.92430E-1    00.00000E+0    -41.51530E+1   00.00000E+0    00.00000E+0    
-
-+1.000Pb+2     +3.000Cl-      = PbCl3-
-      log_k       +1.69             #97SVE/SHO; 22. Uncertainty to include available data.
-      delta_h     +7.812    #kJ/mol 
-#     Enthalpy of formation: -492.507  kJ/mol  
-      -analytic 	30.58604E-1    00.00000E+0    -40.80492E+1   00.00000E+0    00.00000E+0    
-
-+1.000Pb+2     +4.000Cl-      = PbCl4-2
-      log_k       +1.40             #97SVE/SHO; 22. Uncertainty to include available data.
-      delta_h     +1.324    #kJ/mol 
-#     Enthalpy of formation: -666.074  kJ/mol  
-      -analytic 	16.31955E-1    00.00000E+0    -69.15734E+0   00.00000E+0    00.00000E+0    
-
-+1.000Pb+2     +1.000F-       = PbF+
-      log_k       +2.27             #99LOT/OCH
-      delta_h     -4.054    #kJ/mol 
-#     Enthalpy of formation: -338.484  kJ/mol  
-      -analytic 	15.59770E-1    00.00000E+0    21.17552E+1    00.00000E+0    00.00000E+0    
-
-+1.000Pb+2     +2.000F-       = PbF2
-      log_k       +3.01             #99LOT/OCH
-      delta_h     -8.879    #kJ/mol 
-#     Enthalpy of formation: -678.659  kJ/mol  
-      -analytic 	14.54466E-1    00.00000E+0    46.37825E+1    00.00000E+0    00.00000E+0    
-
-+1.000Pb+2     -1.000H+       +1.000H2(PO4)- = PbHPO4
-      log_k       -4.11             #74NRI
-      -analytic 	-41.10000E-1   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
-
-+1.000Pb+2     +1.000I-       = PbI+
-      log_k       +1.98             #82HÖG
-      delta_h     +3.874    #kJ/mol 
-#     Enthalpy of formation: -51.986   kJ/mol  
-      -analytic 	26.58696E-1    00.00000E+0    -20.23531E+1   00.00000E+0    00.00000E+0    
-
-+1.000Pb+2     +2.000I-       = PbI2
-      log_k       +3.15             #82HÖG
-      delta_h     +7.106    #kJ/mol 
-#     Enthalpy of formation: -105.533  kJ/mol  
-      -analytic 	43.94918E-1    00.00000E+0    -37.11722E+1   00.00000E+0    00.00000E+0    
-
-+1.000Pb+2     +3.000I-       = PbI3-
-      log_k       +3.81             #82HÖG
-      delta_h     +3.163    #kJ/mol 
-#     Enthalpy of formation: -166.256  kJ/mol  
-      -analytic 	43.64134E-1    00.00000E+0    -16.52150E+1   00.00000E+0    00.00000E+0    
-
-+1.000Pb+2     +4.000I-       = PbI4-2
-      log_k       +3.75             #82HÖG
-      delta_h     -15.561   #kJ/mol 
-#     Enthalpy of formation: -241.760  kJ/mol  
-      -analytic 	10.23830E-1    00.00000E+0    81.28076E+1    00.00000E+0    00.00000E+0    
-
-+1.000Pb+2     +1.000Pyrophos-4 = PbPyrophos-2
-      log_k       +8.33             #82WAG/EVA
-      -analytic 	83.30000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
-
-+1.000Pd+2     +1.000CO3-2    = Pd(CO3)
-      log_k       +6.83             #87BRO/WAN
-      delta_h     -8.843    #kJ/mol 
-#     Enthalpy of formation: -494.184  kJ/mol  
-      -analytic 	52.80773E-1    00.00000E+0    46.19021E+1    00.00000E+0    00.00000E+0    
-
-+1.000Pd+2     +2.000CO3-2    = Pd(CO3)2-2
-      log_k       +12.53            #87BRO/WAN
-      -analytic 	12.53000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
-
-+1.000Pd+2     +1.000NH3      = Pd(NH3)+2
-      log_k       +9.60             #68RAS/JOR
-      -analytic 	96.00000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
-
-+1.000Pd+2     +2.000NH3      = Pd(NH3)2+2
-      log_k       +18.50            #68RAS/JOR
-      -analytic 	18.50000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
-
-+1.000Pd+2     +3.000NH3      = Pd(NH3)3+2
-      log_k       +26.00            #68RAS/JOR
-      -analytic 	26.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
-
-+1.000Pd+2     +4.000NH3      = Pd(NH3)4+2
-      log_k       +32.80            #68RAS/JOR
-      -analytic 	32.80000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
-
--1.000H+       +1.000Pd+2     +1.000H2O      = Pd(OH)+
-      log_k       -1.86             #70NAB/KAL
-      delta_h     +11.908   #kJ/mol 
-#     Enthalpy of formation: -84.032   kJ/mol  
-      -analytic 	22.61920E-2    00.00000E+0    -62.19982E+1   00.00000E+0    00.00000E+0    
-
--2.000H+       +1.000Pd+2     +2.000H2O      = Pd(OH)2
-      log_k       -3.49             #12RAI/YUI
-      delta_h     +13.576   #kJ/mol 
-#     Enthalpy of formation: -368.195  kJ/mol  
-      -analytic 	-11.11587E-1   00.00000E+0    -70.91239E+1   00.00000E+0    00.00000E+0    
-
--3.000H+       +1.000Pd+2     +3.000H2O      = Pd(OH)3-
-      log_k       -15.48            #12RAI/YUI
-      delta_h     +52.289   #kJ/mol 
-#     Enthalpy of formation: -615.311  kJ/mol  
-      -analytic 	-63.19360E-1   00.00000E+0    -27.31245E+2   00.00000E+0    00.00000E+0    
-
-+1.000Pd+2     +1.000SO4-2    = Pd(SO4)
-      log_k       +2.91             #87BRO/WAN
-      delta_h     +4.588    #kJ/mol 
-#     Enthalpy of formation: -714.862  kJ/mol  
-      -analytic 	37.13783E-1    00.00000E+0    -23.96479E+1   00.00000E+0    00.00000E+0    
-
-+1.000Pd+2     +2.000SO4-2    = Pd(SO4)2-2
-      log_k       +4.17             #82HOG
-      -analytic 	41.70000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
-
-+1.000Pd+2     +1.000Br-      = PdBr+
-      log_k       +5.77             #72ELD
-      delta_h     -30.145   #kJ/mol 
-#     Enthalpy of formation: +38.334   kJ/mol  
-      -analytic 	48.88227E-2    00.00000E+0    15.74583E+2    00.00000E+0    00.00000E+0    
-
-+1.000Pd+2     +2.000Br-      = PdBr2
-      log_k       +10.06            #72ELD
-      delta_h     -57.714   #kJ/mol 
-#     Enthalpy of formation: -110.644  kJ/mol  
-      -analytic 	-51.05877E-3   00.00000E+0    30.14612E+2    00.00000E+0    00.00000E+0    
-
-+1.000Pd+2     +3.000Br-      = PdBr3-
-      log_k       +13.75            #72ELD
-      delta_h     -92.390   #kJ/mol 
-#     Enthalpy of formation: -266.730  kJ/mol  
-      -analytic 	-24.36033E-1   00.00000E+0    48.25866E+2    00.00000E+0    00.00000E+0    
-
-+1.000Pd+2     +4.000Br-      = PdBr4-2
-      log_k       +15.11            #72ELD
-      delta_h     -126.688  #kJ/mol 
-#     Enthalpy of formation: -422.437  kJ/mol  
-      -analytic 	-70.84785E-1   00.00000E+0    66.17375E+2    00.00000E+0    00.00000E+0    
-
-+1.000Pd+2     +1.000Cl-      = PdCl+
-      log_k       +5.00             #12RAI/YUI
-      delta_h     -23.954   #kJ/mol 
-#     Enthalpy of formation: -1.145    kJ/mol  
-      -analytic 	80.34393E-2    00.00000E+0    12.51205E+2    00.00000E+0    00.00000E+0    
-
-+1.000Pd+2     +2.000Cl-      = PdCl2
-      log_k       +8.42             #12RAI/YUI
-      delta_h     -48.037   #kJ/mol 
-#     Enthalpy of formation: -192.307  kJ/mol  
-      -analytic 	42.78852E-4    00.00000E+0    25.09147E+2    00.00000E+0    00.00000E+0    
-
-+1.000Pd+2     +3.000Cl-      = PdCl3-
-      log_k       +10.93            #12RAI/YUI
-      delta_h     -77.749   #kJ/mol 
-#     Enthalpy of formation: -389.099  kJ/mol  
-      -analytic 	-26.91040E-1   00.00000E+0    40.61113E+2    00.00000E+0    00.00000E+0    
-
--1.000H+       +1.000Pd+2     +3.000Cl-      +1.000H2O      = PdCl3(OH)-2
-      log_k       +2.42             #12RAI/YUI
-      -analytic 	24.20000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
-
-+1.000Pd+2     +4.000Cl-      = PdCl4-2
-      log_k       +13.05            #12RAI/YUI
-      delta_h     -120.180  #kJ/mol 
-#     Enthalpy of formation: -598.610  kJ/mol  
-      -analytic 	-80.04632E-1   00.00000E+0    62.77439E+2    00.00000E+0    00.00000E+0    
-
-+1.000Pd+2     +1.000I-       = PdI+
-      log_k       +10.40            #89BAE/McK
-      delta_h     -58.206   #kJ/mol 
-#     Enthalpy of formation: +74.903   kJ/mol  
-      -analytic 	20.27465E-2    00.00000E+0    30.40311E+2    00.00000E+0    00.00000E+0    
-
-+1.000Pd+2     +2.000I-       = PdI2
-      log_k       +14.50            #97BOU
-      delta_h     -83.425   #kJ/mol 
-#     Enthalpy of formation: -7.096    kJ/mol  
-      -analytic 	-11.54326E-2   00.00000E+0    43.57591E+2    00.00000E+0    00.00000E+0    
-
-+1.000Pd+2     +3.000I-       = PdI3-
-      log_k       +18.60            #97BOU
-      delta_h     -121.755  #kJ/mol 
-#     Enthalpy of formation: -102.205  kJ/mol  
-      -analytic 	-27.30560E-1   00.00000E+0    63.59707E+2    00.00000E+0    00.00000E+0    
-
-+1.000Pd+2     +4.000I-       = PdI4-2
-      log_k       +24.64            
-      delta_h     -190.061  #kJ/mol 
-#     Enthalpy of formation: -227.291  kJ/mol  
-      -analytic 	-86.57258E-1   00.00000E+0    99.27577E+2    00.00000E+0    00.00000E+0    
-
--2.000H+       +1.000H2(PO4)- = PO4-3
-      log_k       -19.56            #89COX/WAG
-      delta_h     +18.200   #kJ/mol 
+      -analytic -42.21632E-1 00E+0 -29.1542E+2 00E+0 00E+0
+
+- H+ + Pa+4 + H2O = Pa(OH)+3
+      log_k 0.84 #76BAE/MES
+      -analytic 84E-2 00E+0 00E+0 00E+0 00E+0
+
+- 2 H+ + Pa+4 + 2 H2O = Pa(OH)2+2
+      log_k -0.02 #76BAE/MES
+      -analytic -20E-3 00E+0 00E+0 00E+0 00E+0
+
+- 3 H+ + Pa+4 + 3 H2O = Pa(OH)3+
+      log_k -1.5 #76BAE/MES
+      -analytic -15E-1 00E+0 00E+0 00E+0 00E+0
+
+H+ + PaO2+ = PaO(OH)+2
+      log_k 1.25 #Original data 03TRU/LEN and 04FOU/PER
+      delta_h -5.7 #kJ/mol 03TRU/LEN
+      -analytic 25.14029E-2 00E+0 29.77317E+1 00E+0 00E+0
+
+2 H+ + SO4-2 + PaO2+ - H2O = PaO(SO4)+
+      log_k 5.13 #07GIA/TRU
+      -analytic 51.3E-1 00E+0 00E+0 00E+0 00E+0
+
+2 H+ + 2 SO4-2 + PaO2+ - H2O = PaO(SO4)2-
+      log_k 8.24 #07GIA/TRU
+      -analytic 82.4E-1 00E+0 00E+0 00E+0 00E+0
+
+2 H+ + 3 SO4-2 + PaO2+ - H2O = PaO(SO4)3-3
+      log_k 9.83 #07GIA/TRU
+      -analytic 98.3E-1 00E+0 00E+0 00E+0 00E+0
+
+- H+ + PaO2+ + H2O = PaO2(OH)
+      log_k -7 #Original data 03TRU/LEN and 04FOU/PER
+      delta_h 61 #kJ/mol 03TRU/LEN
+      -analytic 36.86741E-1 00E+0 -31.86252E+2 00E+0 00E+0
+
+- 2 H+ + PaO2+ + 2 H2O = PaO2(OH)2-
+      log_k -16.4 #04FOU/PER
+      -analytic -16.4E+0 00E+0 00E+0 00E+0 00E+0
+
+Pb+2 + B(OH)4- = Pb(B(OH)4)+
+      log_k 5.2 #80BAS
+      -analytic 52E-1 00E+0 00E+0 00E+0 00E+0
+
+Pb+2 + 3 B(OH)4- = Pb(B(OH)4)3-
+      log_k 11.18 #80BAS
+      -analytic 11.18E+0 00E+0 00E+0 00E+0 00E+0
+
+Pb+2 + CO3-2 = Pb(CO3)
+      log_k 7 #06BLA/PIA
+      delta_h -3.015 #kJ/mol
+#     Enthalpy of formation: -677.326  kJ/mol
+      -analytic 64.71795E-1 00E+0 15.74844E+1 00E+0 00E+0
+
+Pb+2 + 2 CO3-2 = Pb(CO3)2-2
+      log_k 10.13 #99LOT/OCH; Uncertainty to include available data.
+      -analytic 10.13E+0 00E+0 00E+0 00E+0 00E+0
+
+Pb+2 + Edta-4 = Pb(Edta)-2
+      log_k 18.8 #04MAR/SMI
+      -analytic 18.8E+0 00E+0 00E+0 00E+0 00E+0
+
+Pb+2 + 2 H+ + Edta-4 = Pb(H2Edta)
+      log_k 24.9 #04MAR/SMI
+      -analytic 24.9E+0 00E+0 00E+0 00E+0 00E+0
+
+Pb+2 + H2(PO4)- = Pb(H2PO4)+
+      log_k 1.5 #74NRI
+      -analytic 15E-1 00E+0 00E+0 00E+0 00E+0
+
+Pb+2 + H+ + Edta-4 = Pb(HEdta)-
+      log_k 23 #04MAR/SMI
+      -analytic 23E+0 00E+0 00E+0 00E+0 00E+0
+
+Pb+2 + 2 HS- = Pb(HS)2
+      log_k 15.01 #06BLA/PIA; Uncertainty to include available data.
+      delta_h -65.579 #kJ/mol
+#     Enthalpy of formation: -97.259   kJ/mol
+      -analytic 35.21052E-1 00E+0 34.2543E+2 00E+0 00E+0
+
+Pb+2 + 3 HS- = Pb(HS)3-
+      log_k 16.26 #06BLA/PIA; Uncertainty to include available data.
+      delta_h -73.329 #kJ/mol
+#     Enthalpy of formation: -121.309  kJ/mol
+      -analytic 34.13311E-1 00E+0 38.3024E+2 00E+0 00E+0
+
+Pb+2 + NO3- = Pb(NO3)+
+      log_k 1.06 #99LOT/OCH
+      -analytic 10.6E-1 00E+0 00E+0 00E+0 00E+0
+
+Pb+2 + 2 NO3- = Pb(NO3)2
+      log_k 1.48 #99LOT/OCH
+      delta_h -11.012 #kJ/mol
+#     Enthalpy of formation: -423.792  kJ/mol
+      -analytic -44.92196E-2 00E+0 57.51968E+1 00E+0 00E+0
+
+Pb+2 - H+ + H2O = Pb(OH)+
+      log_k -7.51 #99LOT/OCH; Uncertainty to include available data.
+      delta_h 53.92 #kJ/mol
+#     Enthalpy of formation: -230.990  kJ/mol
+      -analytic 19.36379E-1 00E+0 -28.16438E+2 00E+0 00E+0
+
+Pb+2 - 2 H+ + 2 H2O = Pb(OH)2
+      log_k -16.95 #99LOT/OCH; Uncertainty to include available data.
+      delta_h 97.824 #kJ/mol
+#     Enthalpy of formation: -472.915  kJ/mol
+      -analytic 18.80291E-2 00E+0 -51.09703E+2 00E+0 00E+0
+
+Pb+2 - 3 H+ + 3 H2O = Pb(OH)3-
+      log_k -27.2 #01PER/HEF
+      delta_h 130.485 #kJ/mol
+#     Enthalpy of formation: -726.085  kJ/mol
+      -analytic -43.40009E-1 00E+0 -68.15706E+2 00E+0 00E+0
+
+Pb+2 - 4 H+ + 4 H2O = Pb(OH)4-2
+      log_k -38.9 #01PER/HEF
+      delta_h 197.474 #kJ/mol
+#     Enthalpy of formation: -944.925  kJ/mol
+      -analytic -43.0404E-1 00E+0 -10.31479E+3 00E+0 00E+0
+
+Pb+2 + Ox-2 = Pb(Ox)
+      log_k 5.85 #13XIO/KIR
+      -analytic 58.5E-1 00E+0 00E+0 00E+0 00E+0
+
+Pb+2 + 2 Ox-2 = Pb(Ox)2-2
+      log_k 8.05 #13XIO/KIR
+      -analytic 80.5E-1 00E+0 00E+0 00E+0 00E+0
+
+Pb+2 + SeO3-2 = Pb(SeO3)
+      log_k 5.73 #01SEB/POT2
+      -analytic 57.3E-1 00E+0 00E+0 00E+0 00E+0
+
+Pb+2 + SO4-2 = Pb(SO4)
+      log_k 2.82 #99LOT/OCH; Uncertainty to include available data.
+      delta_h 6.861 #kJ/mol
+#     Enthalpy of formation: -901.559  kJ/mol
+      -analytic 40.21996E-1 00E+0 -35.8375E+1 00E+0 00E+0
+
+Pb+2 + 2 SO4-2 = Pb(SO4)2-2
+      log_k 3.47 #97MAR/SMI; Uncertainty to include available data.
+      -analytic 34.7E-1 00E+0 00E+0 00E+0 00E+0
+
+2 Pb+2 - H+ + H2O = Pb2(OH)+3
+      log_k -7.18 #99LOT/OCH; Uncertainty to include available data.
+      -analytic -71.8E-1 00E+0 00E+0 00E+0 00E+0
+
+4 Pb+2 - 4 H+ + 4 H2O = Pb4(OH)4+4
+      log_k -20.63 #99LOT/OCH; Uncertainty to include available data.
+      delta_h 82.038 #kJ/mol
+#     Enthalpy of formation: -1057.601 kJ/mol
+      -analytic -62.57559E-1 00E+0 -42.85143E+2 00E+0 00E+0
+
+6 Pb+2 - 8 H+ + 8 H2O = Pb6(OH)8+4
+      log_k -42.68 #99LOT/OCH
+      delta_h 192.157 #kJ/mol
+#     Enthalpy of formation: -2088.961 kJ/mol
+      -analytic -90.15539E-1 00E+0 -10.03706E+3 00E+0 00E+0
+
+Pb+2 + Br- = PbBr+
+      log_k 1.7 #82HÖG
+      delta_h 4.22 #kJ/mol
+#     Enthalpy of formation: -116.270  kJ/mol
+      -analytic 24.39312E-1 00E+0 -22.0426E+1 00E+0 00E+0
+
+Pb+2 + 2 Br- = PbBr2
+      log_k 1.9 #82HÖG
+      delta_h 10.979 #kJ/mol
+#     Enthalpy of formation: -230.920  kJ/mol
+      -analytic 38.23438E-1 00E+0 -57.34731E+1 00E+0 00E+0
+
+Pb+2 + 3 Br- = PbBr3-
+      log_k 2.9 #82HÖG
+      delta_h 10.653 #kJ/mol
+#     Enthalpy of formation: -352.656  kJ/mol
+      -analytic 47.66325E-1 00E+0 -55.64449E+1 00E+0 00E+0
+
+Pb+2 + Cl- = PbCl+
+      log_k 1.44 #97SVE/SHO; Uncertainty to include available data.
+      delta_h 4.318 #kJ/mol
+#     Enthalpy of formation: -161.841  kJ/mol
+      -analytic 21.96481E-1 00E+0 -22.55448E+1 00E+0 00E+0
+
+Pb+2 + 2 Cl- = PbCl2
+      log_k 2 #97SVE/SHO; Uncertainty to include available data.
+      delta_h 7.948 #kJ/mol
+#     Enthalpy of formation: -325.291  kJ/mol
+      -analytic 33.9243E-1 00E+0 -41.5153E+1 00E+0 00E+0
+
+Pb+2 + 3 Cl- = PbCl3-
+      log_k 1.69 #97SVE/SHO; 22 Uncertainty to include available data.
+      delta_h 7.812 #kJ/mol
+#     Enthalpy of formation: -492.507  kJ/mol
+      -analytic 30.58604E-1 00E+0 -40.80492E+1 00E+0 00E+0
+
+Pb+2 + 4 Cl- = PbCl4-2
+      log_k 1.4 #97SVE/SHO; 22 Uncertainty to include available data.
+      delta_h 1.324 #kJ/mol
+#     Enthalpy of formation: -666.074  kJ/mol
+      -analytic 16.31955E-1 00E+0 -69.15734E+0 00E+0 00E+0
+
+Pb+2 + F- = PbF+
+      log_k 2.27 #99LOT/OCH
+      delta_h -4.054 #kJ/mol
+#     Enthalpy of formation: -338.484  kJ/mol
+      -analytic 15.5977E-1 00E+0 21.17552E+1 00E+0 00E+0
+
+Pb+2 + 2 F- = PbF2
+      log_k 3.01 #99LOT/OCH
+      delta_h -8.879 #kJ/mol
+#     Enthalpy of formation: -678.659  kJ/mol
+      -analytic 14.54466E-1 00E+0 46.37825E+1 00E+0 00E+0
+
+Pb+2 - H+ + H2(PO4)- = PbHPO4
+      log_k -4.11 #74NRI
+      -analytic -41.1E-1 00E+0 00E+0 00E+0 00E+0
+
+Pb+2 + I- = PbI+
+      log_k 1.98 #82HÖG
+      delta_h 3.874 #kJ/mol
+#     Enthalpy of formation: -51.986   kJ/mol
+      -analytic 26.58696E-1 00E+0 -20.23531E+1 00E+0 00E+0
+
+Pb+2 + 2 I- = PbI2
+      log_k 3.15 #82HÖG
+      delta_h 7.106 #kJ/mol
+#     Enthalpy of formation: -105.533  kJ/mol
+      -analytic 43.94918E-1 00E+0 -37.11722E+1 00E+0 00E+0
+
+Pb+2 + 3 I- = PbI3-
+      log_k 3.81 #82HÖG
+      delta_h 3.163 #kJ/mol
+#     Enthalpy of formation: -166.256  kJ/mol
+      -analytic 43.64134E-1 00E+0 -16.5215E+1 00E+0 00E+0
+
+Pb+2 + 4 I- = PbI4-2
+      log_k 3.75 #82HÖG
+      delta_h -15.561 #kJ/mol
+#     Enthalpy of formation: -241.760  kJ/mol
+      -analytic 10.2383E-1 00E+0 81.28076E+1 00E+0 00E+0
+
+Pb+2 + Pyrophos-4 = PbPyrophos-2
+      log_k 8.33 #82WAG/EVA
+      -analytic 83.3E-1 00E+0 00E+0 00E+0 00E+0
+
+Pd+2 + CO3-2 = Pd(CO3)
+      log_k 6.83 #87BRO/WAN
+      delta_h -8.843 #kJ/mol
+#     Enthalpy of formation: -494.184  kJ/mol
+      -analytic 52.80773E-1 00E+0 46.19021E+1 00E+0 00E+0
+
+Pd+2 + 2 CO3-2 = Pd(CO3)2-2
+      log_k 12.53 #87BRO/WAN
+      -analytic 12.53E+0 00E+0 00E+0 00E+0 00E+0
+
+Pd+2 + NH3 = Pd(NH3)+2
+      log_k 9.6 #68RAS/JOR
+      -analytic 96E-1 00E+0 00E+0 00E+0 00E+0
+
+Pd+2 + 2 NH3 = Pd(NH3)2+2
+      log_k 18.5 #68RAS/JOR
+      -analytic 18.5E+0 00E+0 00E+0 00E+0 00E+0
+
+Pd+2 + 3 NH3 = Pd(NH3)3+2
+      log_k 26 #68RAS/JOR
+      -analytic 26E+0 00E+0 00E+0 00E+0 00E+0
+
+Pd+2 + 4 NH3 = Pd(NH3)4+2
+      log_k 32.8 #68RAS/JOR
+      -analytic 32.8E+0 00E+0 00E+0 00E+0 00E+0
+
+- H+ + Pd+2 + H2O = Pd(OH)+
+      log_k -1.86 #70NAB/KAL
+      delta_h 11.908 #kJ/mol
+#     Enthalpy of formation: -84.032   kJ/mol
+      -analytic 22.6192E-2 00E+0 -62.19982E+1 00E+0 00E+0
+
+- 2 H+ + Pd+2 + 2 H2O = Pd(OH)2
+      log_k -3.49 #12RAI/YUI
+      delta_h 13.576 #kJ/mol
+#     Enthalpy of formation: -368.195  kJ/mol
+      -analytic -11.11587E-1 00E+0 -70.91239E+1 00E+0 00E+0
+
+- 3 H+ + Pd+2 + 3 H2O = Pd(OH)3-
+      log_k -15.48 #12RAI/YUI
+      delta_h 52.289 #kJ/mol
+#     Enthalpy of formation: -615.311  kJ/mol
+      -analytic -63.1936E-1 00E+0 -27.31245E+2 00E+0 00E+0
+
+Pd+2 + SO4-2 = Pd(SO4)
+      log_k 2.91 #87BRO/WAN
+      delta_h 4.588 #kJ/mol
+#     Enthalpy of formation: -714.862  kJ/mol
+      -analytic 37.13783E-1 00E+0 -23.96479E+1 00E+0 00E+0
+
+Pd+2 + 2 SO4-2 = Pd(SO4)2-2
+      log_k 4.17 #82HOG
+      -analytic 41.7E-1 00E+0 00E+0 00E+0 00E+0
+
+Pd+2 + Br- = PdBr+
+      log_k 5.77 #72ELD
+      delta_h -30.145 #kJ/mol
+#     Enthalpy of formation: +38.334   kJ/mol
+      -analytic 48.88227E-2 00E+0 15.74583E+2 00E+0 00E+0
+
+Pd+2 + 2 Br- = PdBr2
+      log_k 10.06 #72ELD
+      delta_h -57.714 #kJ/mol
+#     Enthalpy of formation: -110.644  kJ/mol
+      -analytic -51.05877E-3 00E+0 30.14612E+2 00E+0 00E+0
+
+Pd+2 + 3 Br- = PdBr3-
+      log_k 13.75 #72ELD
+      delta_h -92.39 #kJ/mol
+#     Enthalpy of formation: -266.730  kJ/mol
+      -analytic -24.36033E-1 00E+0 48.25866E+2 00E+0 00E+0
+
+Pd+2 + 4 Br- = PdBr4-2
+      log_k 15.11 #72ELD
+      delta_h -126.688 #kJ/mol
+#     Enthalpy of formation: -422.437  kJ/mol
+      -analytic -70.84785E-1 00E+0 66.17375E+2 00E+0 00E+0
+
+Pd+2 + Cl- = PdCl+
+      log_k 5 #12RAI/YUI
+      delta_h -23.954 #kJ/mol
+#     Enthalpy of formation: -1.145    kJ/mol
+      -analytic 80.34393E-2 00E+0 12.51205E+2 00E+0 00E+0
+
+Pd+2 + 2 Cl- = PdCl2
+      log_k 8.42 #12RAI/YUI
+      delta_h -48.037 #kJ/mol
+#     Enthalpy of formation: -192.307  kJ/mol
+      -analytic 42.78852E-4 00E+0 25.09147E+2 00E+0 00E+0
+
+Pd+2 + 3 Cl- = PdCl3-
+      log_k 10.93 #12RAI/YUI
+      delta_h -77.749 #kJ/mol
+#     Enthalpy of formation: -389.099  kJ/mol
+      -analytic -26.9104E-1 00E+0 40.61113E+2 00E+0 00E+0
+
+- H+ + Pd+2 + 3 Cl- + H2O = PdCl3(OH)-2
+      log_k 2.42 #12RAI/YUI
+      -analytic 24.2E-1 00E+0 00E+0 00E+0 00E+0
+
+Pd+2 + 4 Cl- = PdCl4-2
+      log_k 13.05 #12RAI/YUI
+      delta_h -120.18 #kJ/mol
+#     Enthalpy of formation: -598.610  kJ/mol
+      -analytic -80.04632E-1 00E+0 62.77439E+2 00E+0 00E+0
+
+Pd+2 + I- = PdI+
+      log_k 10.4 #89BAE/McK
+      delta_h -58.206 #kJ/mol
+#     Enthalpy of formation: +74.903   kJ/mol
+      -analytic 20.27465E-2 00E+0 30.40311E+2 00E+0 00E+0
+
+Pd+2 + 2 I- = PdI2
+      log_k 14.5 #97BOU
+      delta_h -83.425 #kJ/mol
+#     Enthalpy of formation: -7.096    kJ/mol
+      -analytic -11.54326E-2 00E+0 43.57591E+2 00E+0 00E+0
+
+Pd+2 + 3 I- = PdI3-
+      log_k 18.6 #97BOU
+      delta_h -121.755 #kJ/mol
+#     Enthalpy of formation: -102.205  kJ/mol
+      -analytic -27.3056E-1 00E+0 63.59707E+2 00E+0 00E+0
+
+Pd+2 + 4 I- = PdI4-2
+      log_k 24.64
+      delta_h -190.061 #kJ/mol
+#     Enthalpy of formation: -227.291  kJ/mol
+      -analytic -86.57258E-1 00E+0 99.27577E+2 00E+0 00E+0
+
+- 2 H+ + H2(PO4)- = PO4-3
+      log_k -19.56 #89COX/WAG
+      delta_h 18.2 #kJ/mol
 #     Enthalpy of formation: -1284.400 kJ/mol  89COX/WAG
-      -analytic 	-16.37150E+0   00.00000E+0    -95.06522E+1   00.00000E+0    00.00000E+0    
+      -analytic -16.3715E+0 00E+0 -95.06522E+1 00E+0 00E+0
 
-+1.000Pu+3     +1.000Acetate- = Pu(Acetate)+2
-      log_k       +2.85             #69MOS
-      -analytic 	28.50000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
-
-+1.000Pu+4     +1.000Acetate- = Pu(Acetate)+3
-      log_k       +5.93             #62SCH/NEB
-      -analytic 	59.30000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
-
-+1.000Pu+3     +2.000Acetate- = Pu(Acetate)2+
-      log_k       +5.06             #69MOS
-      -analytic 	50.60000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
-
-+1.000Pu+4     +2.000Acetate- = Pu(Acetate)2+2
-      log_k       +10.09            #62SCH/NEB
-      -analytic 	10.09000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
-
-+1.000Pu+3     +3.000Acetate- = Pu(Acetate)3
-      log_k       +6.57             #69MOS
-      -analytic 	65.70000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
-
-+1.000Pu+3     +1.000Cit-3    = Pu(Cit)
-      log_k       +8.55             #Analogy with Am
-      -analytic 	85.50000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
-
-+1.000Pu+3     +2.000Cit-3    = Pu(Cit)2-3
-      log_k       +13.90            #Analogy with Am
-      -analytic 	13.90000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
-
-+1.000Pu+3     +1.000CO3-2    = Pu(CO3)+
-      log_k       +7.64             #Estimated by correlation with An(III) in function of ionic radii
-      delta_h     +14.742   #kJ/mol 
-#     Enthalpy of formation: -1252.279 kJ/mol  
-      -analytic 	10.22269E+0    00.00000E+0    -77.00283E+1   00.00000E+0    00.00000E+0    
-
-+1.000Pu+3     +2.000CO3-2    = Pu(CO3)2-
-      log_k       +12.54            #Estimated by correlation with An(III) in function of ionic radii
-      -analytic 	12.54000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
-
-+1.000Pu+3     +3.000CO3-2    = Pu(CO3)3-3
-      log_k       +15.20            #Estimated by correlation with An(III) in function of ionic radii
-      -analytic 	15.20000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
-
-+1.000Pu+4     +4.000CO3-2    = Pu(CO3)4-4
-      log_k       +37.00            #03GUI/FAN
-      -analytic 	37.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
-
-+1.000Pu+4     +5.000CO3-2    = Pu(CO3)5-6
-      log_k       +35.65            #03GUI/FAN
-      -analytic 	35.65000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
-
-+1.000Pu+4     +1.000Edta-4   = Pu(Edta)
-      log_k       +31.80            #Recommended in 05HUM/AND
-      -analytic 	31.80000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
-
-+1.000Pu+3     +1.000Edta-4   = Pu(Edta)-
-      log_k       +20.18            #05HUM/AND
-      delta_h     -8.700    #kJ/mol 05HUM/AND
-#     Enthalpy of formation: -2305.290 kJ/mol  
-      -analytic 	18.65583E+0    00.00000E+0    45.44326E+1    00.00000E+0    00.00000E+0    
-
-+1.000Pu+3     +1.000H2(PO4)- = Pu(H2PO4)+2
-      log_k       +2.20             #10RAI/MOO
-      -analytic 	22.00000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
-
-+1.000Pu+3     +1.000H+       +1.000Cit-3    = Pu(HCit)+
-      log_k       +12.86            #Analogy with Am
-      -analytic 	12.86000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
-
-+1.000Pu+3     +2.000H+       +2.000Cit-3    = Pu(HCit)2-
-      log_k       +23.52            #Analogy with Am
-      -analytic 	23.52000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
-
-+1.000Pu+3     +1.000H+       +1.000Edta-4   = Pu(HEdta)
-      log_k       +22.02            #05HUM/AND
-      -analytic 	22.02000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
-
-+1.000Pu+3     -1.000H+       +1.000H2(PO4)- = Pu(HPO4)+
-      log_k       -1.81             #Estimated by correlation with An(III) in function of ionic radii
-      -analytic 	-18.10000E-1   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
-
-+1.000Pu+3     -2.000H+       +2.000H2(PO4)- = Pu(HPO4)2-
-      log_k       -5.45             #Estimated by correlation with An(III) in function of ionic radii
-      -analytic 	-54.50000E-1   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
-
-+1.000Pu+3     +1.000NO3-     = Pu(NO3)+2
-      log_k       +1.33             #95SIL/BID, LogK selected in analogy to Am (NEA recommendation 95SIL/BID)
-      -analytic 	13.30000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
-
-+1.000Pu+4     +1.000NO3-     = Pu(NO3)+3
-      log_k       +1.95             #01LEM/FUG
-      -analytic 	19.50000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
-
-+1.000Pu+3     +1.000Nta-3    = Pu(Nta)
-      log_k       +13.10            #95AKR/BOU
-      -analytic 	13.10000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
-
-+1.000Pu+4     +1.000Nta-3    = Pu(Nta)+
-      log_k       +25.72            #16BON/AUP
-      -analytic 	25.72000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
-
-+1.000Pu+3     -1.000H+       +1.000H2O      = Pu(OH)+2
-      log_k       -6.18             #20GRE/GAO
-      delta_h     +30.753   #kJ/mol 
-#     Enthalpy of formation: -846.866  kJ/mol  
-      -analytic 	-79.23057E-2   00.00000E+0    -16.06341E+2   00.00000E+0    00.00000E+0    
-
-+1.000Pu+4     -1.000H+       +1.000H2O      = Pu(OH)+3
-      log_k       +0.60             #99NEC, 01NEC/KIM, 03GUI/FAN
-      delta_h     +22.922   #kJ/mol 
-#     Enthalpy of formation: -802.803  kJ/mol  
-      -analytic 	46.15762E-1    00.00000E+0    -11.97299E+2   00.00000E+0    00.00000E+0    
-
-+1.000Pu+4     -2.000H+       +2.000CO3-2    +2.000H2O      = Pu(OH)2(CO3)2-2
-      log_k       +18.21            #99RAI/HES1
-      -analytic 	18.21000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
-
-+1.000Pu+3     -2.000H+       +1.000HGlu-    +2.000H2O      = Pu(OH)2(HGlu)
-      log_k       -10.97            #Analogy with Pu(OH)2(HIsa)(aq)
-      -analytic 	-10.97000E+0   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
-
-+1.000Pu+3     -2.000H+       +1.000HIsa-    +2.000H2O      = Pu(OH)2(HIsa)
-      log_k       -10.97            #18TAS/GAO
-      -analytic 	-10.97000E+0   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
-
-+1.000Pu+3     -2.000H+       +2.000H2O      = Pu(OH)2+
-      log_k       -15.10            #Analogy with Am(III)
-      delta_h     +89.712   #kJ/mol 
-#     Enthalpy of formation: -1073.737 kJ/mol  
-      -analytic 	61.68677E-2    00.00000E+0    -46.85984E+2   00.00000E+0    00.00000E+0    
-
-+1.000Pu+4     -2.000H+       +2.000H2O      = Pu(OH)2+2
-      log_k       +0.60             #99NEC, 01NEC/KIM, 03GUI/FAN
-      delta_h     +39.780   #kJ/mol 
-#     Enthalpy of formation: -1071.775 kJ/mol  
-      -analytic 	75.69157E-1    00.00000E+0    -20.77854E+2   00.00000E+0    00.00000E+0    
-
-+1.000Pu+4     -2.000H+       +1.000Edta-4   +2.000H2O      = Pu(OH)2Edta-2
-      log_k       +18.02            #21DIB/TAS
-      -analytic 	18.02000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
-
-+1.000Pu+3     -3.000H+       +3.000H2O      = Pu(OH)3
-      log_k       -26.20            #20GRE/GAO
-      delta_h     +151.892  #kJ/mol 
-#     Enthalpy of formation: -1297.387 kJ/mol  
-      -analytic 	41.03361E-2    00.00000E+0    -79.33872E+2   00.00000E+0    00.00000E+0    
-
-+1.000Pu+4     -3.000H+       +1.000HGlu-    +3.000H2O      = Pu(OH)3(HGlu)
-      log_k       +4.75             #06GAO/GRI
-      -analytic 	47.50000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
-
-+1.000Pu+4     -3.000H+       +3.000H2O      = Pu(OH)3+
-      log_k       -2.30             #99NEC, 01NEC/KIM, 03GUI/FAN
-      delta_h     +64.376   #kJ/mol 
-#     Enthalpy of formation: -1333.008 kJ/mol  
-      -analytic 	89.78191E-1    00.00000E+0    -33.62593E+2   00.00000E+0    00.00000E+0    
-
-+1.000Pu+4     -3.000H+       +1.000Edta-4   +3.000H2O      = Pu(OH)3Edta-3
-      log_k       +8.50             #21DIB/TAS
-      -analytic 	85.00000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
-
-+1.000Pu+4     -4.000H+       +4.000H2O      = Pu(OH)4
-      log_k       -8.50             #03GUI/FAN
-      delta_h     +98.586   #kJ/mol 
-#     Enthalpy of formation: -1584.627 kJ/mol  
-      -analytic 	87.71526E-1    00.00000E+0    -51.49505E+2   00.00000E+0    00.00000E+0    
-
-+1.000Pu+4     -4.000H+       +1.000HGlu-    +4.000H2O      = Pu(OH)4(HGlu)-
-      log_k       -2.70             #06GAO/GRI
-      -analytic 	-27.00000E-1   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
-
-+1.000Pu+4     -4.000H+       +2.000HGlu-    +4.000H2O      = Pu(OH)4(HGlu)2-2
-      log_k       -2.83             #Analogy with An(IV)-ISA
-      -analytic 	-28.30000E-1   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
-
-+1.000Pu+4     -4.000H+       +1.000HIsa-    +4.000H2O      = Pu(OH)4(HIsa)-
-      log_k       -5.03             #18TAS/GAO & TAS/GAO1
-      -analytic 	-50.30000E-1   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
-
-+1.000Pu+4     -4.000H+       +2.000HIsa-    +4.000H2O      = Pu(OH)4(HIsa)2-2
-      log_k       -2.83             #23ROD/COL
-      -analytic 	-28.30000E-1   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
-
-+1.000Pu+4     -5.000H+       +1.000HGlu-    +5.000H2O      = Pu(OH)5(HGlu)-2
-      log_k       -16.92            #Analogy with An(IV)-ISA
-      -analytic 	-16.92000E+0   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
-
-+1.000Pu+4     -5.000H+       +1.000HIsa-    +5.000H2O      = Pu(OH)5(HIsa)-2
-      log_k       -16.92            #18TAS/GAO & 18TAS/GAO1
-      -analytic 	-16.92000E+0   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
-
-+1.000Pu+4     -1.000H+       +1.000Edta-4   +1.000H2O      = Pu(OH)Edta-
-      log_k       +23.00            #21DIB/TAS
-      -analytic 	23.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
-
-+1.000Pu+3     +1.000Ox-2     = Pu(Ox)+
-      log_k       +6.49             #12GRI/GAR2
-      -analytic 	64.90000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
-
-+1.000Pu+4     +1.000Ox-2     = Pu(Ox)+2
-      log_k       +11.40            #05HUM/AND
-      -analytic 	11.40000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
-
-+1.000Pu+4     +2.000Ox-2     = Pu(Ox)2
-      log_k       +20.60            #05HUM/AND
-      -analytic 	20.60000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
-
-+1.000Pu+3     +2.000Ox-2     = Pu(Ox)2-
-      log_k       +10.62            #12GRI/GAR2
-      -analytic 	10.62000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
-
-+1.000Pu+4     +3.000Ox-2     = Pu(Ox)3-2
-      log_k       +25.69            #05HUM/AND
-      -analytic 	25.69000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
-
-+1.000Pu+3     +3.000Ox-2     = Pu(Ox)3-3
-      log_k       +13.22            #12GRI/GAR2
-      -analytic 	13.22000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
-
-+1.000Pu+3     -2.000H+       +1.000H2(PO4)- = Pu(PO4)
-      log_k       -7.91             #Estimated by correlation with An(III) in function of ionic radii
-      -analytic 	-79.10000E-1   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
-
-+1.000Pu+3     -4.000H+       +2.000H2(PO4)- = Pu(PO4)2-3
-      log_k       -19.71            #Estimated by correlation with An(III) in function of ionic radii
-      -analytic 	-19.71000E+0   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
-
-+1.000Pu+3     +1.000SO4-2    = Pu(SO4)+
-      log_k       +3.91             #01LEM/FUG
-      delta_h     +17.240   #kJ/mol 01LEM/FUG
-#     Enthalpy of formation: -1483.890 kJ/mol  
-      -analytic 	69.30318E-1    00.00000E+0    -90.05079E+1   00.00000E+0    00.00000E+0    
-
-+1.000Pu+4     +1.000SO4-2    = Pu(SO4)+2
-      log_k       +6.89             #01LEM/FUG
-      delta_h     +13.754   #kJ/mol 
-#     Enthalpy of formation: -1435.481 kJ/mol  
-      -analytic 	92.99597E-1    00.00000E+0    -71.84215E+1   00.00000E+0    00.00000E+0    
-
-+1.000Pu+4     +2.000SO4-2    = Pu(SO4)2
-      log_k       +11.14            #01LEM/FUG
-      delta_h     +43.907   #kJ/mol 
-#     Enthalpy of formation: -2314.667 kJ/mol  
-      -analytic 	18.83218E+0    00.00000E+0    -22.93422E+2   00.00000E+0    00.00000E+0    
-
-+1.000Pu+3     +2.000SO4-2    = Pu(SO4)2-
-      log_k       +5.70             #01LEM/FUG
-      delta_h     +11.880   #kJ/mol 01LEM/FUG
-#     Enthalpy of formation: -2398.590 kJ/mol  
-      -analytic 	77.81287E-1    00.00000E+0    -62.05356E+1   00.00000E+0    00.00000E+0    
-
-+1.000Pu+4     +1.000Br-      = PuBr+3
-      log_k       +1.60             #01LEM/FUG
-      -analytic 	16.00000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
-
-+1.000Pu+4     +1.000Cl-      = PuCl+3
-      log_k       +1.80             #01LEM/FUG
-      delta_h     +19.820   #kJ/mol 
-#     Enthalpy of formation: -687.155  kJ/mol  
-      -analytic 	52.72315E-1    00.00000E+0    -10.35271E+2   00.00000E+0    00.00000E+0    
-
-+1.000Pu+4     +1.000F-       = PuF+3
-      log_k       +8.84             #01LEM/FUG
-      delta_h     +9.100    #kJ/mol 01LEM/FUG
-#     Enthalpy of formation: -866.145  kJ/mol  
-      -analytic 	10.43425E+0    00.00000E+0    -47.53261E+1   00.00000E+0    00.00000E+0    
-
-+1.000Pu+4     +2.000F-       = PuF2+2
-      log_k       +15.70            #01LEM/FUG
-      delta_h     +11.000   #kJ/mol 01LEM/FUG
-#     Enthalpy of formation: -1199.595 kJ/mol  
-      -analytic 	17.62712E+0    00.00000E+0    -57.45700E+1   00.00000E+0    00.00000E+0    
-
-+1.000Pu+4     +3.000F-       = PuF3+
-      log_k       +20.11            #01LEM/FUG
-      -analytic 	20.11000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
-
-+1.000Pu+4     +1.000H+       +1.000H2(PO4)- = PuH3PO4+4
-      log_k       +4.54             #01LEM/FUG
-      -analytic 	45.40000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
-
-+1.000Pu+3     +1.000I-       = PuI+2
-      log_k       +1.10             #01LEM/FUG
-      -analytic 	11.00000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
-
-+1.000Pu+4     +1.000I-       = PuI+3
-      log_k       +1.62             #ANDRA report (C RP 0ENQ 02-001,Estimated by correlation with An(IV) in function of ionic radii)
-      -analytic 	16.20000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
-
-+1.000PuO2+2   +1.000Acetate- = PuO2(Acetate)+
-      log_k       +2.87             #11RIC/GRI
-      -analytic 	28.70000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
-
-+1.000PuO2+2   +2.000Acetate- = PuO2(Acetate)2
-      log_k       +4.77             #11RIC/GRI
-      -analytic 	47.70000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
-
-+1.000PuO2+2   +3.000Acetate- = PuO2(Acetate)3-
-      log_k       +6.19             #11RIC/GRI
-      -analytic 	61.90000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
-
-+1.000PuO2+2   +1.000CO3-2    = PuO2(CO3)
-      log_k       +9.50             #03GUI/FAN
-      -analytic 	95.00000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
-
-+1.000PuO2+    +1.000CO3-2    = PuO2(CO3)-
-      log_k       +5.03             #20GRE/GAO
-      -analytic 	50.30000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
-
-+1.000PuO2+2   +2.000CO3-2    = PuO2(CO3)2-2
-      log_k       +14.70            #03GUI/FAN
-      delta_h     -27.000   #kJ/mol 03GUI/FAN
-#     Enthalpy of formation: -2199.496 kJ/mol  
-      -analytic 	99.69803E-1    00.00000E+0    14.10308E+2    00.00000E+0    00.00000E+0    
-
-+1.000PuO2+    +2.000CO3-2    = PuO2(CO3)2-3
-      log_k       +6.34             #20GRE/GAO
-      -analytic 	63.40000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
-
-+1.000PuO2+2   +3.000CO3-2    = PuO2(CO3)3-4
-      log_k       +18.00            #03GUI/FAN
-      delta_h     -38.600   #kJ/mol 03GUI/FAN
-#     Enthalpy of formation: -2886.326 kJ/mol  
-      -analytic 	11.23757E+0    00.00000E+0    20.16218E+2    00.00000E+0    00.00000E+0    
-
-+1.000PuO2+    +3.000CO3-2    = PuO2(CO3)3-5
-      log_k       +5.61             #20GRE/GAO
-      -analytic 	56.10000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
-
-+2.000UO2+2    +1.000PuO2+2   +6.000CO3-2    = PuO2(CO3)6(UO2)2-6
-      log_k       +53.48            #20GRE/GAO
-      -analytic 	53.48000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
-
-+1.000PuO2+    -1.000H+       +1.000H2(PO4)- = PuO2(HPO4)-
-      log_k       -4.86             #NEA Guidelines in 01LEM/FUG
-      -analytic 	-48.60000E-1   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
-
-+1.000PuO2+    +1.000Nta-3    = PuO2(Nta)-2
-      log_k       +7.50             #95AKR/BOU
-      -analytic 	75.00000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
-
-+1.000PuO2+2   -1.000H+       +1.000H2O      = PuO2(OH)+
-      log_k       -5.50             #01LEM/FUG
-      delta_h     +28.000   #kJ/mol 01LEM/FUG
-#     Enthalpy of formation: -1079.866 kJ/mol  
-      -analytic 	-59.46106E-2   00.00000E+0    -14.62542E+2   00.00000E+0    00.00000E+0    
-
-+1.000PuO2+2   -2.000H+       +2.000H2O      = PuO2(OH)2
-      log_k       -13.20            #01LEM/FUG
-      -analytic 	-13.20000E+0   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
-
-+1.000PuO2+2   -3.000H+       +3.000H2O      = PuO2(OH)3-
-      log_k       -24.00            #20GRE/GAO
-      -analytic 	-24.00000E+0   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
-
-+1.000PuO2+2   -1.000H+       +1.000H4(SiO4) = PuO2(OSi(OH)3)+
-      log_k       -3.64             #03YUS/FED
-      -analytic 	-36.40000E-1   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
-
-+1.000PuO2+2   +1.000Ox-2     = PuO2(Ox)
-      log_k       +7.00             #95AKR/BOU
-      -analytic 	70.00000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
-
-+1.000PuO2+2   +2.000Ox-2     = PuO2(Ox)2-2
-      log_k       +10.50            #73POR/DEP in 95AKR/BOU
-      -analytic 	10.50000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
-
-+1.000PuO2+2   +1.000Phthalat-2 = PuO2(Phthalat)
-      log_k       +5.76             #11GRI/COL3
-      -analytic 	57.60000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
-
-+1.000PuO2+2   +1.000SO4-2    = PuO2(SO4)
-      log_k       +3.38             #01LEM/FUG
-      delta_h     +16.100   #kJ/mol 01LEM/FUG
-#     Enthalpy of formation: -1715.276 kJ/mol  
-      -analytic 	62.00599E-1    00.00000E+0    -84.09616E+1   00.00000E+0    00.00000E+0    
-
-+1.000PuO2+    +1.000SO4-2    = PuO2(SO4)-
-      log_k       +1.26             #20GRE/GAO
-      -analytic 	12.60000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
-
-+1.000PuO2+2   +2.000SO4-2    = PuO2(SO4)2-2
-      log_k       +4.40             #01LEM/FUG
-      delta_h     +43.000   #kJ/mol 01LEM/FUG
-#     Enthalpy of formation: -2597.716 kJ/mol  
-      -analytic 	11.93328E+0    00.00000E+0    -22.46046E+2   00.00000E+0    00.00000E+0    
-
-+1.000PuO2+2   +1.000Cl-      = PuO2Cl+
-      log_k       +0.23             #03GUI/FAN
-      delta_h     +4.187    #kJ/mol 
-#     Enthalpy of formation: -984.929  kJ/mol  
-      -analytic 	96.35309E-2    00.00000E+0    -21.87022E+1   00.00000E+0    00.00000E+0    
-
-+1.000PuO2+2   +2.000Cl-      = PuO2Cl2
-      log_k       -1.15             #03GUI/FAN
-      -analytic 	-11.50000E-1   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
-
-+1.000PuO2+    +1.000F-       = PuO2F
-      log_k       +1.20             #In analogy to NpO2)F
-      -analytic 	12.00000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
-
-+1.000PuO2+2   +1.000F-       = PuO2F+
-      log_k       +4.56             #01LEM/FUG
-      delta_h     -3.654    #kJ/mol 
-#     Enthalpy of formation: -1161.039 kJ/mol  
-      -analytic 	39.19847E-1    00.00000E+0    19.08617E+1    00.00000E+0    00.00000E+0    
-
-+1.000PuO2+2   +2.000F-       = PuO2F2
-      log_k       +7.25             #01LEM/FUG
-      delta_h     +1.206    #kJ/mol 
-#     Enthalpy of formation: -1491.529 kJ/mol  
-      -analytic 	74.61282E-1    00.00000E+0    -62.99377E+0   00.00000E+0    00.00000E+0    
-
-+1.000PuO2+2   +3.000F-       = PuO2F3-
-      log_k       +9.59             #85SAW/CHA
-      delta_h     +2.399    #kJ/mol 
-#     Enthalpy of formation: -1825.686 kJ/mol  
-      -analytic 	10.01029E+0    00.00000E+0    -12.53085E+1   00.00000E+0    00.00000E+0    
-
-+1.000PuO2+2   +1.000NO3-     = PuO2NO3+
-      log_k       +0.10             #12GRI/GAR1 (LogK selected in analogy to U (NEA recommendation), logK(UO2NO3 +))
-      -analytic 	10.00000E-2    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
-
-+1.000PuO2+    -1.000H+       +1.000H2O      = PuO2OH
-      log_k       -11.30            #01LEM/FUG
-      delta_h     +71.826   #kJ/mol 
-#     Enthalpy of formation: -1124.131 kJ/mol  
-      -analytic 	12.83375E-1    00.00000E+0    -37.51733E+2   00.00000E+0    00.00000E+0    
-
-+1.000Ra+2     +1.000CO3-2    = Ra(CO3)
-      log_k       +2.50             #99SCH
-      delta_h     +4.496    #kJ/mol 
-#     Enthalpy of formation: -1198.760 kJ/mol  
-      -analytic 	32.87665E-1    00.00000E+0    -23.48424E+1   00.00000E+0    00.00000E+0    
-
-+1.000H+       +1.000Ra+2     +1.000CO3-2    = Ra(HCO3)+
-      log_k       +10.92            #02ILE/TWE; Uncertainty to include available data.
-      -analytic 	10.92000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
-
--1.000H+       +1.000Ra+2     +1.000H2O      = Ra(OH)+
-      log_k       -13.49            
-      delta_h     +60.417   #kJ/mol 85LAN/RIE
-#     Enthalpy of formation: -753.438  kJ/mol  
-      -analytic 	-29.05396E-1   00.00000E+0    -31.55800E+2   00.00000E+0    00.00000E+0    
-
--2.000H+       +1.000Ra+2     +2.000H2O      = Ra(OH)2
-      log_k       -28.07            
-      delta_h     +112.197  #kJ/mol 
-#     Enthalpy of formation: -987.488  kJ/mol  
-      -analytic 	-84.13929E-1   00.00000E+0    -58.60457E+2   00.00000E+0    00.00000E+0    
-
-+1.000Ra+2     +1.000SO4-2    = Ra(SO4)
-      log_k       +2.76             
-      delta_h     +5.472    #kJ/mol 
-#     Enthalpy of formation: -1431.892 kJ/mol  
-      -analytic 	37.18653E-1    00.00000E+0    -28.58225E+1   00.00000E+0    00.00000E+0    
-
-+1.000Ra+2     +1.000Cl-      = RaCl+
-      log_k       -0.10             #85LAN/RIE; Uncertainty to include available data.
-      delta_h     +2.479    #kJ/mol 
-#     Enthalpy of formation: -692.626  kJ/mol  
-      -analytic 	33.43022E-2    00.00000E+0    -12.94872E+1   00.00000E+0    00.00000E+0    
-
-+1.000Ra+2     +2.000Cl-      = RaCl2
-      log_k       -0.10             
-      delta_h     +0.495    #kJ/mol 
-#     Enthalpy of formation: -861.689  kJ/mol  
-      -analytic 	-13.27972E-3   00.00000E+0    -25.85565E+0   00.00000E+0    00.00000E+0    
-
-+1.000Ra+2     +1.000F-       = RaF+
-      log_k       +0.48             #87BRO/WAN
-      -analytic 	48.00000E-2    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
-
-+1.000Br-      +1.000Rb+      = RbBr
-      log_k       -1.24             
-      delta_h     +13.836   #kJ/mol 
+Pu+3 + Acetate- = Pu(Acetate)+2
+      log_k 2.85 #69MOS
+      -analytic 28.5E-1 00E+0 00E+0 00E+0 00E+0
+
+Pu+4 + Acetate- = Pu(Acetate)+3
+      log_k 5.93 #62SCH/NEB
+      -analytic 59.3E-1 00E+0 00E+0 00E+0 00E+0
+
+Pu+3 + 2 Acetate- = Pu(Acetate)2+
+      log_k 5.06 #69MOS
+      -analytic 50.6E-1 00E+0 00E+0 00E+0 00E+0
+
+Pu+4 + 2 Acetate- = Pu(Acetate)2+2
+      log_k 10.09 #62SCH/NEB
+      -analytic 10.09E+0 00E+0 00E+0 00E+0 00E+0
+
+Pu+3 + 3 Acetate- = Pu(Acetate)3
+      log_k 6.57 #69MOS
+      -analytic 65.7E-1 00E+0 00E+0 00E+0 00E+0
+
+Pu+3 + Cit-3 = Pu(Cit)
+      log_k 8.55 #Analogy with Am
+      -analytic 85.5E-1 00E+0 00E+0 00E+0 00E+0
+
+Pu+3 + 2 Cit-3 = Pu(Cit)2-3
+      log_k 13.9 #Analogy with Am
+      -analytic 13.9E+0 00E+0 00E+0 00E+0 00E+0
+
+Pu+3 + CO3-2 = Pu(CO3)+
+      log_k 7.64 #Estimated by correlation with An(III) in function of ionic radii
+      delta_h 14.742 #kJ/mol
+#     Enthalpy of formation: -1252.279 kJ/mol
+      -analytic 10.22269E+0 00E+0 -77.00283E+1 00E+0 00E+0
+
+Pu+3 + 2 CO3-2 = Pu(CO3)2-
+      log_k 12.54 #Estimated by correlation with An(III) in function of ionic radii
+      -analytic 12.54E+0 00E+0 00E+0 00E+0 00E+0
+
+Pu+3 + 3 CO3-2 = Pu(CO3)3-3
+      log_k 15.2 #Estimated by correlation with An(III) in function of ionic radii
+      -analytic 15.2E+0 00E+0 00E+0 00E+0 00E+0
+
+Pu+4 + 4 CO3-2 = Pu(CO3)4-4
+      log_k 37 #03GUI/FAN
+      -analytic 37E+0 00E+0 00E+0 00E+0 00E+0
+
+Pu+4 + 5 CO3-2 = Pu(CO3)5-6
+      log_k 35.65 #03GUI/FAN
+      -analytic 35.65E+0 00E+0 00E+0 00E+0 00E+0
+
+Pu+4 + Edta-4 = Pu(Edta)
+      log_k 31.8 #Recommended in 05HUM/AND
+      -analytic 31.8E+0 00E+0 00E+0 00E+0 00E+0
+
+Pu+3 + Edta-4 = Pu(Edta)-
+      log_k 20.18 #05HUM/AND
+      delta_h -8.7 #kJ/mol 05HUM/AND
+#     Enthalpy of formation: -2305.290 kJ/mol
+      -analytic 18.65583E+0 00E+0 45.44326E+1 00E+0 00E+0
+
+Pu+3 + H2(PO4)- = Pu(H2PO4)+2
+      log_k 2.2 #10RAI/MOO
+      -analytic 22E-1 00E+0 00E+0 00E+0 00E+0
+
+Pu+3 + H+ + Cit-3 = Pu(HCit)+
+      log_k 12.86 #Analogy with Am
+      -analytic 12.86E+0 00E+0 00E+0 00E+0 00E+0
+
+Pu+3 + 2 H+ + 2 Cit-3 = Pu(HCit)2-
+      log_k 23.52 #Analogy with Am
+      -analytic 23.52E+0 00E+0 00E+0 00E+0 00E+0
+
+Pu+3 + H+ + Edta-4 = Pu(HEdta)
+      log_k 22.02 #05HUM/AND
+      -analytic 22.02E+0 00E+0 00E+0 00E+0 00E+0
+
+Pu+3 - H+ + H2(PO4)- = Pu(HPO4)+
+      log_k -1.81 #Estimated by correlation with An(III) in function of ionic radii
+      -analytic -18.1E-1 00E+0 00E+0 00E+0 00E+0
+
+Pu+3 - 2 H+ + 2 H2(PO4)- = Pu(HPO4)2-
+      log_k -5.45 #Estimated by correlation with An(III) in function of ionic radii
+      -analytic -54.5E-1 00E+0 00E+0 00E+0 00E+0
+
+Pu+3 + NO3- = Pu(NO3)+2
+      log_k 1.33 #95SIL/BID, LogK selected in analogy to Am (NEA recommendation 95SIL/BID)
+      -analytic 13.3E-1 00E+0 00E+0 00E+0 00E+0
+
+Pu+4 + NO3- = Pu(NO3)+3
+      log_k 1.95 #01LEM/FUG
+      -analytic 19.5E-1 00E+0 00E+0 00E+0 00E+0
+
+Pu+3 + Nta-3 = Pu(Nta)
+      log_k 13.1 #95AKR/BOU
+      -analytic 13.1E+0 00E+0 00E+0 00E+0 00E+0
+
+Pu+4 + Nta-3 = Pu(Nta)+
+      log_k 25.72 #16BON/AUP
+      -analytic 25.72E+0 00E+0 00E+0 00E+0 00E+0
+
+Pu+3 - H+ + H2O = Pu(OH)+2
+      log_k -6.18 #20GRE/GAO
+      delta_h 30.753 #kJ/mol
+#     Enthalpy of formation: -846.866  kJ/mol
+      -analytic -79.23057E-2 00E+0 -16.06341E+2 00E+0 00E+0
+
+Pu+4 - H+ + H2O = Pu(OH)+3
+      log_k 0.6 #99NEC, 01NEC/KIM, 03GUI/FAN
+      delta_h 22.922 #kJ/mol
+#     Enthalpy of formation: -802.803  kJ/mol
+      -analytic 46.15762E-1 00E+0 -11.97299E+2 00E+0 00E+0
+
+Pu+4 - 2 H+ + 2 CO3-2 + 2 H2O = Pu(OH)2(CO3)2-2
+      log_k 18.21 #99RAI/HES1
+      -analytic 18.21E+0 00E+0 00E+0 00E+0 00E+0
+
+Pu+3 - 2 H+ + HGlu- + 2 H2O = Pu(OH)2(HGlu)
+      log_k -10.97 #Analogy with Pu(OH)2(HIsa)(aq)
+      -analytic -10.97E+0 00E+0 00E+0 00E+0 00E+0
+
+Pu+3 - 2 H+ + HIsa- + 2 H2O = Pu(OH)2(HIsa)
+      log_k -10.97 #18TAS/GAO
+      -analytic -10.97E+0 00E+0 00E+0 00E+0 00E+0
+
+Pu+3 - 2 H+ + 2 H2O = Pu(OH)2+
+      log_k -15.1 #Analogy with Am(III)
+      delta_h 89.712 #kJ/mol
+#     Enthalpy of formation: -1073.737 kJ/mol
+      -analytic 61.68677E-2 00E+0 -46.85984E+2 00E+0 00E+0
+
+Pu+4 - 2 H+ + 2 H2O = Pu(OH)2+2
+      log_k 0.6 #99NEC, 01NEC/KIM, 03GUI/FAN
+      delta_h 39.78 #kJ/mol
+#     Enthalpy of formation: -1071.775 kJ/mol
+      -analytic 75.69157E-1 00E+0 -20.77854E+2 00E+0 00E+0
+
+Pu+4 - 2 H+ + Edta-4 + 2 H2O = Pu(OH)2Edta-2
+      log_k 18.02 #21DIB/TAS
+      -analytic 18.02E+0 00E+0 00E+0 00E+0 00E+0
+
+Pu+3 - 3 H+ + 3 H2O = Pu(OH)3
+      log_k -26.2 #20GRE/GAO
+      delta_h 151.892 #kJ/mol
+#     Enthalpy of formation: -1297.387 kJ/mol
+      -analytic 41.03361E-2 00E+0 -79.33872E+2 00E+0 00E+0
+
+Pu+4 - 3 H+ + HGlu- + 3 H2O = Pu(OH)3(HGlu)
+      log_k 4.75 #06GAO/GRI
+      -analytic 47.5E-1 00E+0 00E+0 00E+0 00E+0
+
+Pu+4 - 3 H+ + 3 H2O = Pu(OH)3+
+      log_k -2.3 #99NEC, 01NEC/KIM, 03GUI/FAN
+      delta_h 64.376 #kJ/mol
+#     Enthalpy of formation: -1333.008 kJ/mol
+      -analytic 89.78191E-1 00E+0 -33.62593E+2 00E+0 00E+0
+
+Pu+4 - 3 H+ + Edta-4 + 3 H2O = Pu(OH)3Edta-3
+      log_k 8.5 #21DIB/TAS
+      -analytic 85E-1 00E+0 00E+0 00E+0 00E+0
+
+Pu+4 - 4 H+ + 4 H2O = Pu(OH)4
+      log_k -8.5 #03GUI/FAN
+      delta_h 98.586 #kJ/mol
+#     Enthalpy of formation: -1584.627 kJ/mol
+      -analytic 87.71526E-1 00E+0 -51.49505E+2 00E+0 00E+0
+
+Pu+4 - 4 H+ + HGlu- + 4 H2O = Pu(OH)4(HGlu)-
+      log_k -2.7 #06GAO/GRI
+      -analytic -27E-1 00E+0 00E+0 00E+0 00E+0
+
+Pu+4 - 4 H+ + 2 HGlu- + 4 H2O = Pu(OH)4(HGlu)2-2
+      log_k -2.83 #Analogy with An(IV)-ISA
+      -analytic -28.3E-1 00E+0 00E+0 00E+0 00E+0
+
+Pu+4 - 4 H+ + HIsa- + 4 H2O = Pu(OH)4(HIsa)-
+      log_k -5.03 #18TAS/GAO & TAS/GAO1
+      -analytic -50.3E-1 00E+0 00E+0 00E+0 00E+0
+
+Pu+4 - 4 H+ + 2 HIsa- + 4 H2O = Pu(OH)4(HIsa)2-2
+      log_k -2.83 #23ROD/COL
+      -analytic -28.3E-1 00E+0 00E+0 00E+0 00E+0
+
+Pu+4 - 5 H+ + HGlu- + 5 H2O = Pu(OH)5(HGlu)-2
+      log_k -16.92 #Analogy with An(IV)-ISA
+      -analytic -16.92E+0 00E+0 00E+0 00E+0 00E+0
+
+Pu+4 - 5 H+ + HIsa- + 5 H2O = Pu(OH)5(HIsa)-2
+      log_k -16.92 #18TAS/GAO & 18TAS/GAO1
+      -analytic -16.92E+0 00E+0 00E+0 00E+0 00E+0
+
+Pu+4 - H+ + Edta-4 + H2O = Pu(OH)Edta-
+      log_k 23 #21DIB/TAS
+      -analytic 23E+0 00E+0 00E+0 00E+0 00E+0
+
+Pu+3 + Ox-2 = Pu(Ox)+
+      log_k 6.49 #12GRI/GAR2
+      -analytic 64.9E-1 00E+0 00E+0 00E+0 00E+0
+
+Pu+4 + Ox-2 = Pu(Ox)+2
+      log_k 11.4 #05HUM/AND
+      -analytic 11.4E+0 00E+0 00E+0 00E+0 00E+0
+
+Pu+4 + 2 Ox-2 = Pu(Ox)2
+      log_k 20.6 #05HUM/AND
+      -analytic 20.6E+0 00E+0 00E+0 00E+0 00E+0
+
+Pu+3 + 2 Ox-2 = Pu(Ox)2-
+      log_k 10.62 #12GRI/GAR2
+      -analytic 10.62E+0 00E+0 00E+0 00E+0 00E+0
+
+Pu+4 + 3 Ox-2 = Pu(Ox)3-2
+      log_k 25.69 #05HUM/AND
+      -analytic 25.69E+0 00E+0 00E+0 00E+0 00E+0
+
+Pu+3 + 3 Ox-2 = Pu(Ox)3-3
+      log_k 13.22 #12GRI/GAR2
+      -analytic 13.22E+0 00E+0 00E+0 00E+0 00E+0
+
+Pu+3 - 2 H+ + H2(PO4)- = Pu(PO4)
+      log_k -7.91 #Estimated by correlation with An(III) in function of ionic radii
+      -analytic -79.1E-1 00E+0 00E+0 00E+0 00E+0
+
+Pu+3 - 4 H+ + 2 H2(PO4)- = Pu(PO4)2-3
+      log_k -19.71 #Estimated by correlation with An(III) in function of ionic radii
+      -analytic -19.71E+0 00E+0 00E+0 00E+0 00E+0
+
+Pu+3 + SO4-2 = Pu(SO4)+
+      log_k 3.91 #01LEM/FUG
+      delta_h 17.24 #kJ/mol 01LEM/FUG
+#     Enthalpy of formation: -1483.890 kJ/mol
+      -analytic 69.30318E-1 00E+0 -90.05079E+1 00E+0 00E+0
+
+Pu+4 + SO4-2 = Pu(SO4)+2
+      log_k 6.89 #01LEM/FUG
+      delta_h 13.754 #kJ/mol
+#     Enthalpy of formation: -1435.481 kJ/mol
+      -analytic 92.99597E-1 00E+0 -71.84215E+1 00E+0 00E+0
+
+Pu+4 + 2 SO4-2 = Pu(SO4)2
+      log_k 11.14 #01LEM/FUG
+      delta_h 43.907 #kJ/mol
+#     Enthalpy of formation: -2314.667 kJ/mol
+      -analytic 18.83218E+0 00E+0 -22.93422E+2 00E+0 00E+0
+
+Pu+3 + 2 SO4-2 = Pu(SO4)2-
+      log_k 5.7 #01LEM/FUG
+      delta_h 11.88 #kJ/mol 01LEM/FUG
+#     Enthalpy of formation: -2398.590 kJ/mol
+      -analytic 77.81287E-1 00E+0 -62.05356E+1 00E+0 00E+0
+
+Pu+4 + Br- = PuBr+3
+      log_k 1.6 #01LEM/FUG
+      -analytic 16E-1 00E+0 00E+0 00E+0 00E+0
+
+Pu+4 + Cl- = PuCl+3
+      log_k 1.8 #01LEM/FUG
+      delta_h 19.82 #kJ/mol
+#     Enthalpy of formation: -687.155  kJ/mol
+      -analytic 52.72315E-1 00E+0 -10.35271E+2 00E+0 00E+0
+
+Pu+4 + F- = PuF+3
+      log_k 8.84 #01LEM/FUG
+      delta_h 9.1 #kJ/mol 01LEM/FUG
+#     Enthalpy of formation: -866.145  kJ/mol
+      -analytic 10.43425E+0 00E+0 -47.53261E+1 00E+0 00E+0
+
+Pu+4 + 2 F- = PuF2+2
+      log_k 15.7 #01LEM/FUG
+      delta_h 11 #kJ/mol 01LEM/FUG
+#     Enthalpy of formation: -1199.595 kJ/mol
+      -analytic 17.62712E+0 00E+0 -57.457E+1 00E+0 00E+0
+
+Pu+4 + 3 F- = PuF3+
+      log_k 20.11 #01LEM/FUG
+      -analytic 20.11E+0 00E+0 00E+0 00E+0 00E+0
+
+Pu+4 + H+ + H2(PO4)- = PuH3PO4+4
+      log_k 4.54 #01LEM/FUG
+      -analytic 45.4E-1 00E+0 00E+0 00E+0 00E+0
+
+Pu+3 + I- = PuI+2
+      log_k 1.1 #01LEM/FUG
+      -analytic 11E-1 00E+0 00E+0 00E+0 00E+0
+
+Pu+4 + I- = PuI+3
+      log_k 1.62 #ANDRA report (C RP 0ENQ 02-001,Estimated by correlation with An(IV) in function of ionic radii)
+      -analytic 16.2E-1 00E+0 00E+0 00E+0 00E+0
+
+PuO2+2 + Acetate- = PuO2(Acetate)+
+      log_k 2.87 #11RIC/GRI
+      -analytic 28.7E-1 00E+0 00E+0 00E+0 00E+0
+
+PuO2+2 + 2 Acetate- = PuO2(Acetate)2
+      log_k 4.77 #11RIC/GRI
+      -analytic 47.7E-1 00E+0 00E+0 00E+0 00E+0
+
+PuO2+2 + 3 Acetate- = PuO2(Acetate)3-
+      log_k 6.19 #11RIC/GRI
+      -analytic 61.9E-1 00E+0 00E+0 00E+0 00E+0
+
+PuO2+2 + CO3-2 = PuO2(CO3)
+      log_k 9.5 #03GUI/FAN
+      -analytic 95E-1 00E+0 00E+0 00E+0 00E+0
+
+PuO2+ + CO3-2 = PuO2(CO3)-
+      log_k 5.03 #20GRE/GAO
+      -analytic 50.3E-1 00E+0 00E+0 00E+0 00E+0
+
+PuO2+2 + 2 CO3-2 = PuO2(CO3)2-2
+      log_k 14.7 #03GUI/FAN
+      delta_h -27 #kJ/mol 03GUI/FAN
+#     Enthalpy of formation: -2199.496 kJ/mol
+      -analytic 99.69803E-1 00E+0 14.10308E+2 00E+0 00E+0
+
+PuO2+ + 2 CO3-2 = PuO2(CO3)2-3
+      log_k 6.34 #20GRE/GAO
+      -analytic 63.4E-1 00E+0 00E+0 00E+0 00E+0
+
+PuO2+2 + 3 CO3-2 = PuO2(CO3)3-4
+      log_k 18 #03GUI/FAN
+      delta_h -38.6 #kJ/mol 03GUI/FAN
+#     Enthalpy of formation: -2886.326 kJ/mol
+      -analytic 11.23757E+0 00E+0 20.16218E+2 00E+0 00E+0
+
+PuO2+ + 3 CO3-2 = PuO2(CO3)3-5
+      log_k 5.61 #20GRE/GAO
+      -analytic 56.1E-1 00E+0 00E+0 00E+0 00E+0
+
+2 UO2+2 + PuO2+2 + 6 CO3-2 = PuO2(CO3)6(UO2)2-6
+      log_k 53.48 #20GRE/GAO
+      -analytic 53.48E+0 00E+0 00E+0 00E+0 00E+0
+
+PuO2+ - H+ + H2(PO4)- = PuO2(HPO4)-
+      log_k -4.86 #NEA Guidelines in 01LEM/FUG
+      -analytic -48.6E-1 00E+0 00E+0 00E+0 00E+0
+
+PuO2+ + Nta-3 = PuO2(Nta)-2
+      log_k 7.5 #95AKR/BOU
+      -analytic 75E-1 00E+0 00E+0 00E+0 00E+0
+
+PuO2+2 - H+ + H2O = PuO2(OH)+
+      log_k -5.5 #01LEM/FUG
+      delta_h 28 #kJ/mol 01LEM/FUG
+#     Enthalpy of formation: -1079.866 kJ/mol
+      -analytic -59.46106E-2 00E+0 -14.62542E+2 00E+0 00E+0
+
+PuO2+2 - 2 H+ + 2 H2O = PuO2(OH)2
+      log_k -13.2 #01LEM/FUG
+      -analytic -13.2E+0 00E+0 00E+0 00E+0 00E+0
+
+PuO2+2 - 3 H+ + 3 H2O = PuO2(OH)3-
+      log_k -24 #20GRE/GAO
+      -analytic -24E+0 00E+0 00E+0 00E+0 00E+0
+
+PuO2+2 - H+ + H4(SiO4) = PuO2(OSi(OH)3)+
+      log_k -3.64 #03YUS/FED
+      -analytic -36.4E-1 00E+0 00E+0 00E+0 00E+0
+
+PuO2+2 + Ox-2 = PuO2(Ox)
+      log_k 7 #95AKR/BOU
+      -analytic 70E-1 00E+0 00E+0 00E+0 00E+0
+
+PuO2+2 + 2 Ox-2 = PuO2(Ox)2-2
+      log_k 10.5 #73POR/DEP in 95AKR/BOU
+      -analytic 10.5E+0 00E+0 00E+0 00E+0 00E+0
+
+PuO2+2 + Phthalat-2 = PuO2(Phthalat)
+      log_k 5.76 #11GRI/COL3
+      -analytic 57.6E-1 00E+0 00E+0 00E+0 00E+0
+
+PuO2+2 + SO4-2 = PuO2(SO4)
+      log_k 3.38 #01LEM/FUG
+      delta_h 16.1 #kJ/mol 01LEM/FUG
+#     Enthalpy of formation: -1715.276 kJ/mol
+      -analytic 62.00599E-1 00E+0 -84.09616E+1 00E+0 00E+0
+
+PuO2+ + SO4-2 = PuO2(SO4)-
+      log_k 1.26 #20GRE/GAO
+      -analytic 12.6E-1 00E+0 00E+0 00E+0 00E+0
+
+PuO2+2 + 2 SO4-2 = PuO2(SO4)2-2
+      log_k 4.4 #01LEM/FUG
+      delta_h 43 #kJ/mol 01LEM/FUG
+#     Enthalpy of formation: -2597.716 kJ/mol
+      -analytic 11.93328E+0 00E+0 -22.46046E+2 00E+0 00E+0
+
+PuO2+2 + Cl- = PuO2Cl+
+      log_k 0.23 #03GUI/FAN
+      delta_h 4.187 #kJ/mol
+#     Enthalpy of formation: -984.929  kJ/mol
+      -analytic 96.35309E-2 00E+0 -21.87022E+1 00E+0 00E+0
+
+PuO2+2 + 2 Cl- = PuO2Cl2
+      log_k -1.15 #03GUI/FAN
+      -analytic -11.5E-1 00E+0 00E+0 00E+0 00E+0
+
+PuO2+ + F- = PuO2F
+      log_k 1.2 #In analogy to NpO2)F
+      -analytic 12E-1 00E+0 00E+0 00E+0 00E+0
+
+PuO2+2 + F- = PuO2F+
+      log_k 4.56 #01LEM/FUG
+      delta_h -3.654 #kJ/mol
+#     Enthalpy of formation: -1161.039 kJ/mol
+      -analytic 39.19847E-1 00E+0 19.08617E+1 00E+0 00E+0
+
+PuO2+2 + 2 F- = PuO2F2
+      log_k 7.25 #01LEM/FUG
+      delta_h 1.206 #kJ/mol
+#     Enthalpy of formation: -1491.529 kJ/mol
+      -analytic 74.61282E-1 00E+0 -62.99377E+0 00E+0 00E+0
+
+PuO2+2 + 3 F- = PuO2F3-
+      log_k 9.59 #85SAW/CHA
+      delta_h 2.399 #kJ/mol
+#     Enthalpy of formation: -1825.686 kJ/mol
+      -analytic 10.01029E+0 00E+0 -12.53085E+1 00E+0 00E+0
+
+PuO2+2 + NO3- = PuO2NO3+
+      log_k 0.1 #12GRI/GAR1 (LogK selected in analogy to U (NEA recommendation), logK(UO2NO3 +))
+      -analytic 10E-2 00E+0 00E+0 00E+0 00E+0
+
+PuO2+ - H+ + H2O = PuO2OH
+      log_k -11.3 #01LEM/FUG
+      delta_h 71.826 #kJ/mol
+#     Enthalpy of formation: -1124.131 kJ/mol
+      -analytic 12.83375E-1 00E+0 -37.51733E+2 00E+0 00E+0
+
+Ra+2 + CO3-2 = Ra(CO3)
+      log_k 2.5 #99SCH
+      delta_h 4.496 #kJ/mol
+#     Enthalpy of formation: -1198.760 kJ/mol
+      -analytic 32.87665E-1 00E+0 -23.48424E+1 00E+0 00E+0
+
+H+ + Ra+2 + CO3-2 = Ra(HCO3)+
+      log_k 10.92 #02ILE/TWE; Uncertainty to include available data.
+      -analytic 10.92E+0 00E+0 00E+0 00E+0 00E+0
+
+- H+ + Ra+2 + H2O = Ra(OH)+
+      log_k -13.49
+      delta_h 60.417 #kJ/mol 85LAN/RIE
+#     Enthalpy of formation: -753.438  kJ/mol
+      -analytic -29.05396E-1 00E+0 -31.558E+2 00E+0 00E+0
+
+- 2 H+ + Ra+2 + 2 H2O = Ra(OH)2
+      log_k -28.07
+      delta_h 112.197 #kJ/mol
+#     Enthalpy of formation: -987.488  kJ/mol
+      -analytic -84.13929E-1 00E+0 -58.60457E+2 00E+0 00E+0
+
+Ra+2 + SO4-2 = Ra(SO4)
+      log_k 2.76
+      delta_h 5.472 #kJ/mol
+#     Enthalpy of formation: -1431.892 kJ/mol
+      -analytic 37.18653E-1 00E+0 -28.58225E+1 00E+0 00E+0
+
+Ra+2 + Cl- = RaCl+
+      log_k -0.1 #85LAN/RIE; Uncertainty to include available data.
+      delta_h 2.479 #kJ/mol
+#     Enthalpy of formation: -692.626  kJ/mol
+      -analytic 33.43022E-2 00E+0 -12.94872E+1 00E+0 00E+0
+
+Ra+2 + 2 Cl- = RaCl2
+      log_k -0.1
+      delta_h 0.495 #kJ/mol
+#     Enthalpy of formation: -861.689  kJ/mol
+      -analytic -13.27972E-3 00E+0 -25.85565E+0 00E+0 00E+0
+
+Ra+2 + F- = RaF+
+      log_k 0.48 #87BRO/WAN
+      -analytic 48E-2 00E+0 00E+0 00E+0 00E+0
+
+Br- + Rb+ = RbBr
+      log_k -1.24
+      delta_h 13.836 #kJ/mol
 #     Enthalpy of formation: -358.694  kJ/mol  97SVE/SHO
-      -analytic 	11.83963E-1    00.00000E+0    -72.27046E+1   00.00000E+0    00.00000E+0    
+      -analytic 11.83963E-1 00E+0 -72.27046E+1 00E+0 00E+0
 
-+1.000Cl-      +1.000Rb+      = RbCl
-      log_k       -1.01             
-      delta_h     +13.189   #kJ/mol 
+Cl- + Rb+ = RbCl
+      log_k -1.01
+      delta_h 13.189 #kJ/mol
 #     Enthalpy of formation: -405.011  kJ/mol  97SVE/SHO
-      -analytic 	13.00614E-1    00.00000E+0    -68.89094E+1   00.00000E+0    00.00000E+0    
+      -analytic 13.00614E-1 00E+0 -68.89094E+1 00E+0 00E+0
 
-+1.000F-       +1.000Rb+      = RbF
-      log_k       +0.94             
-      delta_h     +1.923    #kJ/mol 
+F- + Rb+ = RbF
+      log_k 0.94
+      delta_h 1.923 #kJ/mol
 #     Enthalpy of formation: -584.547  kJ/mol  97SVE/SHO
-      -analytic 	12.76895E-1    00.00000E+0    -10.04453E+1   00.00000E+0    00.00000E+0    
+      -analytic 12.76895E-1 00E+0 -10.04453E+1 00E+0 00E+0
 
-+1.000I-       +1.000Rb+      = RbI
-      log_k       -0.84             
-      delta_h     +6.987    #kJ/mol 
+I- + Rb+ = RbI
+      log_k -0.84
+      delta_h 6.987 #kJ/mol
 #     Enthalpy of formation: -300.913  kJ/mol  97SVE/SHO
-      -analytic 	38.40699E-2    00.00000E+0    -36.49564E+1   00.00000E+0    00.00000E+0    
+      -analytic 38.40699E-2 00E+0 -36.49564E+1 00E+0 00E+0
 
--1.000H+       +1.000Rb+      +1.000H2O      = RbOH
-      log_k       -14.26            
-      delta_h     +64.158   #kJ/mol 
+- H+ + Rb+ + H2O = RbOH
+      log_k -14.26
+      delta_h 64.158 #kJ/mol
 #     Enthalpy of formation: -472.792  kJ/mol  97SHO/SAS2
-      -analytic 	-30.20001E-1   00.00000E+0    -33.51206E+2   00.00000E+0    00.00000E+0    
+      -analytic -30.20001E-1 00E+0 -33.51206E+2 00E+0 00E+0
 
--1.000H+       +1.000HS-      = S-2
-      log_k       -17.10            #04CHI
-      delta_h     +73.278   #kJ/mol 
-#     Enthalpy of formation: +56.978   kJ/mol  
-      -analytic 	-42.62245E-1   00.00000E+0    -38.27577E+2   00.00000E+0    00.00000E+0    
+- H+ + HS- = S-2
+      log_k -17.1 #04CHI
+      delta_h 73.278 #kJ/mol
+#     Enthalpy of formation: +56.978   kJ/mol
+      -analytic -42.62245E-1 00E+0 -38.27577E+2 00E+0 00E+0
 
--2.000H+       -2.000e-       +2.000HS-      = S2-2
-      log_k       -10.54            
-      delta_h     +67.640   #kJ/mol 
+- 2 H+ - 2 e- + 2 HS- = S2-2
+      log_k -10.54
+      delta_h 67.64 #kJ/mol
 #     Enthalpy of formation: +35.040   kJ/mol  04CHI
-      -analytic 	13.10019E-1    00.00000E+0    -35.33083E+2   00.00000E+0    00.00000E+0    
+      -analytic 13.10019E-1 00E+0 -35.33083E+2 00E+0 00E+0
 
-+2.000H+       +2.000SO3-2    -1.000H2O      = S2O5-2
-      log_k       +12.85            #85GOL/PAR
-      delta_h     +2.606    #kJ/mol 
-#     Enthalpy of formation: -973.684  kJ/mol  
-      -analytic 	13.30655E+0    00.00000E+0    -13.61209E+1   00.00000E+0    00.00000E+0    
+2 H+ + 2 SO3-2 - H2O = S2O5-2
+      log_k 12.85 #85GOL/PAR
+      delta_h 2.606 #kJ/mol
+#     Enthalpy of formation: -973.684  kJ/mol
+      -analytic 13.30655E+0 00E+0 -13.61209E+1 00E+0 00E+0
 
--2.000e-       +2.000SO4-2    = S2O8-2
-      log_k       -65.38            
-      delta_h     +473.980  #kJ/mol 
+- 2 e- + 2 SO4-2 = S2O8-2
+      log_k -65.38
+      delta_h 473.98 #kJ/mol
 #     Enthalpy of formation: -1344.700 kJ/mol  82WAG/EVA
-      -analytic 	17.65773E+0    00.00000E+0    -24.75770E+3   00.00000E+0    00.00000E+0    
+      -analytic 17.65773E+0 00E+0 -24.7577E+3 00E+0 00E+0
 
--3.000H+       -4.000e-       +3.000HS-      = S3-2
-      log_k       -6.51             
-      delta_h     +74.840   #kJ/mol 
+- 3 H+ - 4 e- + 3 HS- = S3-2
+      log_k -6.51
+      delta_h 74.84 #kJ/mol
 #     Enthalpy of formation: +25.940   kJ/mol  74NAU/RYZ
-      -analytic 	66.01405E-1    00.00000E+0    -39.09165E+2   00.00000E+0    00.00000E+0    
+      -analytic 66.01405E-1 00E+0 -39.09165E+2 00E+0 00E+0
 
-+6.000H+       +2.000e-       +3.000SO3-2    -3.000H2O      = S3O6-2
-      log_k       +36.82            
-      delta_h     -131.646  #kJ/mol 
+6 H+ + 2 e- + 3 SO3-2 - 3 H2O = S3O6-2
+      log_k 36.82
+      delta_h -131.646 #kJ/mol
 #     Enthalpy of formation: -1167.336 kJ/mol  04CHI
-      -analytic 	13.75661E+0    00.00000E+0    68.76349E+2    00.00000E+0    00.00000E+0    
+      -analytic 13.75661E+0 00E+0 68.76349E+2 00E+0 00E+0
 
--4.000H+       -6.000e-       +4.000HS-      = S4-2
-      log_k       -3.58             
-      delta_h     +88.210   #kJ/mol 
+- 4 H+ - 6 e- + 4 HS- = S4-2
+      log_k -3.58
+      delta_h 88.21 #kJ/mol
 #     Enthalpy of formation: +23.010   kJ/mol  74NAU/RYZ
-      -analytic 	11.87373E+0    00.00000E+0    -46.07529E+2   00.00000E+0    00.00000E+0    
+      -analytic 11.87373E+0 00E+0 -46.07529E+2 00E+0 00E+0
 
-+12.000H+      +6.000e-       +4.000SO3-2    -6.000H2O      = S4O6-2
-      log_k       +90.80            
-      delta_h     -414.978  #kJ/mol 
+12 H+ + 6 e- + 4 SO3-2 - 6 H2O = S4O6-2
+      log_k 90.8
+      delta_h -414.978 #kJ/mol
 #     Enthalpy of formation: -1224.238 kJ/mol  04CHI
-      -analytic 	18.09898E+0    00.00000E+0    21.67581E+3    00.00000E+0    00.00000E+0    
+      -analytic 18.09898E+0 00E+0 21.67581E+3 00E+0 00E+0
 
--5.000H+       -8.000e-       +5.000HS-      = S5-2
-      log_k       -0.87             
-      delta_h     +102.840  #kJ/mol 
+- 5 H+ - 8 e- + 5 HS- = S5-2
+      log_k -0.87
+      delta_h 102.84 #kJ/mol
 #     Enthalpy of formation: +21.340   kJ/mol  74NAU/RYZ
-      -analytic 	17.14679E+0    00.00000E+0    -53.71707E+2   00.00000E+0    00.00000E+0    
+      -analytic 17.14679E+0 00E+0 -53.71707E+2 00E+0 00E+0
 
-+18.000H+      +10.000e-      +5.000SO3-2    -9.000H2O      = S5O6-2
-      log_k       +115.39           
-      delta_h     -592.874  #kJ/mol 
+18 H+ + 10 e- + 5 SO3-2 - 9 H2O = S5O6-2
+      log_k 115.39
+      delta_h -592.874 #kJ/mol
 #     Enthalpy of formation: -1175.704 kJ/mol  04CHI
-      -analytic 	11.52293E+0    00.00000E+0    30.96797E+3    00.00000E+0    00.00000E+0    
+      -analytic 11.52293E+0 00E+0 30.96797E+3 00E+0 00E+0
 
-+2.000H+       +1.000Sb(OH)3  -2.000H2O      = Sb(OH)+2
-      log_k       +0.74             #99LOT/OCH
-      -analytic 	74.00000E-2    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+2 H+ + Sb(OH)3 - 2 H2O = Sb(OH)+2
+      log_k 0.74 #99LOT/OCH
+      -analytic 74E-2 00E+0 00E+0 00E+0 00E+0
 
-+1.000H+       +1.000Sb(OH)3  -1.000H2O      = Sb(OH)2+
-      log_k       +1.33             #77ANT/NEV and others recalculated
-      -analytic 	13.30000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+H+ + Sb(OH)3 - H2O = Sb(OH)2+
+      log_k 1.33 #77ANT/NEV and others recalculated
+      -analytic 13.3E-1 00E+0 00E+0 00E+0 00E+0
 
--1.000H+       +1.000Sb(OH)3  +1.000H2O      = Sb(OH)4-
-      log_k       -11.82            #52GAY/GAR recalculated
-      -analytic 	-11.82000E+0   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+- H+ + Sb(OH)3 + H2O = Sb(OH)4-
+      log_k -11.82 #52GAY/GAR recalculated
+      -analytic -11.82E+0 00E+0 00E+0 00E+0 00E+0
 
-+1.000H+       +1.000Sb(OH)5  -1.000H2O      = Sb(OH)4+
-      log_k       -3.26             #57PIT/POU in 99LOT/OCH
-      -analytic 	-32.60000E-1   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+H+ + Sb(OH)5 - H2O = Sb(OH)4+
+      log_k -3.26 #57PIT/POU in 99LOT/OCH
+      -analytic -32.6E-1 00E+0 00E+0 00E+0 00E+0
 
--1.000H+       +1.000Sb(OH)5  +1.000H2O      = Sb(OH)6-
-      log_k       -2.72             #63LEF/MAR in 76BAE/MES
-      -analytic 	-27.20000E-1   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+- H+ + Sb(OH)5 + H2O = Sb(OH)6-
+      log_k -2.72 #63LEF/MAR in 76BAE/MES
+      -analytic -27.2E-1 00E+0 00E+0 00E+0 00E+0
 
-+3.000H+       +1.000Sb(OH)3  -3.000H2O      = Sb+3
-      log_k       -0.73             #99LOT/OCH
-      -analytic 	-73.00000E-2   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+3 H+ + Sb(OH)3 - 3 H2O = Sb+3
+      log_k -0.73 #99LOT/OCH
+      -analytic -73E-2 00E+0 00E+0 00E+0 00E+0
 
--4.000H+       +12.000Sb(OH)5 +4.000H2O      = Sb12(OH)64-4
-      log_k       +20.34            #63LEF/MAR in 76BAE/MES
-      -analytic 	20.34000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+- 4 H+ + 12 Sb(OH)5 + 4 H2O = Sb12(OH)64-4
+      log_k 20.34 #63LEF/MAR in 76BAE/MES
+      -analytic 20.34E+0 00E+0 00E+0 00E+0 00E+0
 
--5.000H+       +12.000Sb(OH)5 +5.000H2O      = Sb12(OH)65-5
-      log_k       +16.72            #63LEF/MAR in 76BAE/MES
-      -analytic 	16.72000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+- 5 H+ + 12 Sb(OH)5 + 5 H2O = Sb12(OH)65-5
+      log_k 16.72 #63LEF/MAR in 76BAE/MES
+      -analytic 16.72E+0 00E+0 00E+0 00E+0 00E+0
 
--6.000H+       +12.000Sb(OH)5 +6.000H2O      = Sb12(OH)66-6
-      log_k       +11.89            #63LEF/MAR in 76BAE/MES
-      -analytic 	11.89000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+- 6 H+ + 12 Sb(OH)5 + 6 H2O = Sb12(OH)66-6
+      log_k 11.89 #63LEF/MAR in 76BAE/MES
+      -analytic 11.89E+0 00E+0 00E+0 00E+0 00E+0
 
--7.000H+       +12.000Sb(OH)5 +7.000H2O      = Sb12(OH)67-7
-      log_k       +6.07             #63LEF/MAR in 76BAE/MES
-      -analytic 	60.70000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+- 7 H+ + 12 Sb(OH)5 + 7 H2O = Sb12(OH)67-7
+      log_k 6.07 #63LEF/MAR in 76BAE/MES
+      -analytic 60.7E-1 00E+0 00E+0 00E+0 00E+0
 
-+4.000H+       +4.000HS-      +2.000Sb(OH)3  -6.000H2O      = Sb2H2S4
-      log_k       +57.81            #88KRU
-      -analytic 	57.81000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+4 H+ + 4 HS- + 2 Sb(OH)3 - 6 H2O = Sb2H2S4
+      log_k 57.81 #88KRU
+      -analytic 57.81E+0 00E+0 00E+0 00E+0 00E+0
 
-+3.000H+       +4.000HS-      +2.000Sb(OH)3  -6.000H2O      = Sb2HS4-
-      log_k       +52.90            #88KRU
-      -analytic 	52.90000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+3 H+ + 4 HS- + 2 Sb(OH)3 - 6 H2O = Sb2HS4-
+      log_k 52.9 #88KRU
+      -analytic 52.9E+0 00E+0 00E+0 00E+0 00E+0
 
-+2.000H+       +4.000HS-      +2.000Sb(OH)3  -6.000H2O      = Sb2S4-2
-      log_k       +43.38            #88KRU
-      -analytic 	43.38000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+2 H+ + 4 HS- + 2 Sb(OH)3 - 6 H2O = Sb2S4-2
+      log_k 43.38 #88KRU
+      -analytic 43.38E+0 00E+0 00E+0 00E+0 00E+0
 
-+3.000H+       +1.000Cl-      +1.000Sb(OH)3  -3.000H2O      = SbCl+2
-      log_k       +2.80             #70BON/WAU and others recalculated
-      -analytic 	28.00000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+3 H+ + Cl- + Sb(OH)3 - 3 H2O = SbCl+2
+      log_k 2.8 #70BON/WAU and others recalculated
+      -analytic 28E-1 00E+0 00E+0 00E+0 00E+0
 
-+3.000H+       +2.000Cl-      +1.000Sb(OH)3  -3.000H2O      = SbCl2+
-      log_k       +3.27             #70BON/WAU and others recalculated
-      -analytic 	32.70000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+3 H+ + 2 Cl- + Sb(OH)3 - 3 H2O = SbCl2+
+      log_k 3.27 #70BON/WAU and others recalculated
+      -analytic 32.7E-1 00E+0 00E+0 00E+0 00E+0
 
-+3.000H+       +1.000F-       +1.000Sb(OH)3  -3.000H2O      = SbF+2
-      log_k       +6.37             #70BON recalculated
-      -analytic 	63.70000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
-
-+3.000H+       +2.000F-       +1.000Sb(OH)3  -3.000H2O      = SbF2+
-      log_k       +12.42            #70BON recalculated
-      -analytic 	12.42000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
-
-+3.000H+       +3.000F-       +1.000Sb(OH)3  -3.000H2O      = SbF3
-      log_k       +18.20            #70BON recalculated
-      -analytic 	18.20000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
-
--1.000H+       +1.000HSe-     = Se-2
-      log_k       -14.91            
-      -analytic 	-14.91000E+0   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
-
--2.000H+       -2.000e-       +2.000HSe-     = Se2-2
-      log_k       -4.50             #05OLI/NOL
-      -analytic 	-45.00000E-1   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
-
--3.000H+       -4.000e-       +3.000HSe-     = Se3-2
-      log_k       +5.24             #05OLI/NOL
-      -analytic 	52.40000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
-
--4.000H+       -6.000e-       +4.000HSe-     = Se4-2
-      log_k       +13.38            #05OLI/NOL
-      -analytic 	13.38000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
-
--1.000H+       +2.000H4(SiO4) -1.000H2O      = Si2O2(OH)5-
-      log_k       -8.50             #01FEL/CHO
-      -analytic 	-85.00000E-1   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
-
--2.000H+       +2.000H4(SiO4) -1.000H2O      = Si2O3(OH)4-2
-      log_k       -19.40            #01FEL/CHO
-      -analytic 	-19.40000E+0   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
-
--3.000H+       +3.000H4(SiO4) -2.000H2O      = Si3O5(OH)5-3
-      log_k       -29.40            #01FEL/CHO
-      -analytic 	-29.40000E+0   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
-
--3.000H+       +3.000H4(SiO4) -3.000H2O      = Si3O6(OH)3-3
-      log_k       -29.30            #01FEL/CHO
-      -analytic 	-29.30000E+0   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
-
--2.000H+       +4.000H4(SiO4) -4.000H2O      = Si4O6(OH)6-2
-      log_k       -15.60            #01FEL/CHO
-      -analytic 	-15.60000E+0   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
-
--4.000H+       +4.000H4(SiO4) -3.000H2O      = Si4O7(OH)6-4
-      log_k       -39.10            #01FEL/CHO
-      -analytic 	-39.10000E+0   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
-
--4.000H+       +4.000H4(SiO4) -4.000H2O      = Si4O8(OH)4-4
-      log_k       -39.20            #01FEL/CHO
-      -analytic 	-39.20000E+0   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
-
--6.000H+       +6.000H4(SiO4) -9.000H2O      = Si6O15-6
-      log_k       -61.80            #01FEL/CHO
-      -analytic 	-61.80000E+0   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
-
-+1.000Sm+3     +1.000CO3-2    = Sm(CO3)+
-      log_k       +7.80             #95SPA/BRU
-      delta_h     +23.851   #kJ/mol 
-#     Enthalpy of formation: -1342.577 kJ/mol  
-      -analytic 	11.97852E+0    00.00000E+0    -12.45824E+2   00.00000E+0    00.00000E+0    
-
-+1.000Sm+3     +2.000CO3-2    = Sm(CO3)2-
-      log_k       +12.80            #95SPA/BRU
-      -analytic 	12.80000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
-
-+1.000Sm+3     +3.000CO3-2    = Sm(CO3)3-3
-      log_k       +14.80            #05VER/VIT2
-      -analytic 	14.80000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
-
-+1.000Sm+3     +1.000H2(PO4)- = Sm(H2PO4)+2
-      log_k       +2.35             #95SPA/BRU
-      -analytic 	23.50000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
-
-+1.000Sm+3     +1.000H+       +1.000CO3-2    = Sm(HCO3)+2
-      log_k       +12.43            #95SPA/BRU
-      -analytic 	12.43000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
-
-+1.000Sm+3     -1.000H+       +1.000H2(PO4)- = Sm(HPO4)+
-      log_k       -1.61             #95SPA/BRU
-      -analytic 	-16.10000E-1   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
-
-+1.000Sm+3     -2.000H+       +2.000H2(PO4)- = Sm(HPO4)2-
-      log_k       -5.02             #95SPA/BRU
-      -analytic 	-50.20000E-1   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
-
-+1.000Sm+3     +1.000NO3-     = Sm(NO3)+2
-      log_k       +0.90             #95SPA/BRU
-      -analytic 	90.00000E-2    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
-
-+1.000Sm+3     -1.000H+       +1.000H2O      = Sm(OH)+2
-      log_k       -7.90             #95SPA/BRU
-      delta_h     +48.805   #kJ/mol 
-#     Enthalpy of formation: -928.223  kJ/mol  
-      -analytic 	65.02690E-2    00.00000E+0    -25.49263E+2   00.00000E+0    00.00000E+0    
-
-+1.000Sm+3     -2.000H+       +2.000H2O      = Sm(OH)2+
-      log_k       -15.70            #07NEC/ALT2
-      delta_h     +101.371  #kJ/mol 
-#     Enthalpy of formation: -1161.487 kJ/mol  
-      -analytic 	20.59437E-1    00.00000E+0    -52.94976E+2   00.00000E+0    00.00000E+0    
-
-+1.000Sm+3     -3.000H+       +3.000H2O      = Sm(OH)3
-      log_k       -26.20            #07NEC/ALT2
-      delta_h     +160.126  #kJ/mol 
-#     Enthalpy of formation: -1388.562 kJ/mol  
-      -analytic 	18.52871E-1    00.00000E+0    -83.63963E+2   00.00000E+0    00.00000E+0    
-
-+1.000Sm+3     -4.000H+       +4.000H2O      = Sm(OH)4-
-      log_k       -40.70            #07NEC/ALT2
-      delta_h     +232.448  #kJ/mol 
-#     Enthalpy of formation: -1602.069 kJ/mol  
-      -analytic 	23.14152E-3    00.00000E+0    -12.14160E+3   00.00000E+0    00.00000E+0    
-
-+1.000Sm+3     -2.000H+       +1.000H2(PO4)- = Sm(PO4)
-      log_k       -7.46             #95SPA/BRU
-      -analytic 	-74.60000E-1   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
-
-+1.000Sm+3     -4.000H+       +2.000H2(PO4)- = Sm(PO4)2-3
-      log_k       -18.72            #95SPA/BRU
-      -analytic 	-18.72000E+0   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
-
-+1.000Sm+3     +1.000SO4-2    = Sm(SO4)+
-      log_k       +3.50             #95SPA/BRU
-      delta_h     +16.584   #kJ/mol 
-#     Enthalpy of formation: -1583.954 kJ/mol  
-      -analytic 	64.05392E-1    00.00000E+0    -86.62426E+1   00.00000E+0    00.00000E+0    
-
-+1.000Sm+3     +2.000SO4-2    = Sm(SO4)2-
-      log_k       +5.20             #95SPA/BRU
-      delta_h     +24.918   #kJ/mol 
-#     Enthalpy of formation: -2484.959 kJ/mol  
-      -analytic 	95.65446E-1    00.00000E+0    -13.01558E+2   00.00000E+0    00.00000E+0    
-
-+1.000Sm+3     +1.000Br-      = SmBr+2
-      log_k       +0.23             #96FAL/REA
-      delta_h     -1.358    #kJ/mol 
-#     Enthalpy of formation: -813.965  kJ/mol  
-      -analytic 	-79.11387E-4   00.00000E+0    70.93328E+0    00.00000E+0    00.00000E+0    
-
-+1.000Sm+3     +1.000Cl-      = SmCl+2
-      log_k       +0.72             #Original data 01LUO/BYR and 07LUO/BYR
-      delta_h     +3.583    #kJ/mol 
-#     Enthalpy of formation: -854.695  kJ/mol  
-      -analytic 	13.47715E-1    00.00000E+0    -18.71531E+1   00.00000E+0    00.00000E+0    
-
-+1.000Sm+3     +1.000F-       = SmF+2
-      log_k       +4.21             #07LUO/BYR
-      delta_h     +7.970    #kJ/mol 04LUO/MIL
-#     Enthalpy of formation: -1018.578 kJ/mol  
-      -analytic 	56.06284E-1    00.00000E+0    -41.63021E+1   00.00000E+0    00.00000E+0    
-
-+1.000Sm+3     +2.000F-       = SmF2+
-      log_k       +6.43             #Original data 99SCH/BYR and 04LUO/BYR
-      delta_h     +18.850   #kJ/mol 04LUO/MIL
-#     Enthalpy of formation: -1343.048 kJ/mol  
-      -analytic 	97.32378E-1    00.00000E+0    -98.46041E+1   00.00000E+0    00.00000E+0    
-
-+1.000Sm+3     -1.000H+       +1.000H4(SiO4) = SmSiO(OH)3+2
-      log_k       -2.62             #Orginal data 07THA/SIN and 96JEN/CHO1
-      -analytic 	-26.20000E-1   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
-
-+1.000Sn+2     +1.000Cit-3    = Sn(Cit)-
-      log_k       +8.70             #95AKR/BOU
-      -analytic 	87.00000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
-
-+1.000Sn+2     +2.000Cit-3    = Sn(Cit)2-4
-      log_k       +11.90            #95AKR/BOU
-      -analytic 	11.90000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
-
-+1.000Sn+2     +1.000Edta-4   = Sn(Edta)-2
-      log_k       +24.60            #95AKR/BOU
-      -analytic 	24.60000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
-
-+1.000Sn+2     +2.000H+       +1.000Edta-4   = Sn(H2Edta)
-      log_k       +24.30            #95AKR/BOU
-      -analytic 	24.30000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
-
-+1.000Sn+2     +1.000H+       +1.000Edta-4   = Sn(HEdta)-
-      log_k       +23.40            #95AKR/BOU
-      -analytic 	23.40000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
-
-+1.000Sn+2     +1.000Nta-3    = Sn(Nta)-
-      log_k       +13.40            #95AKR/BOU
-      -analytic 	13.40000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
-
-+1.000Sn+2     -1.000H+       +1.000H2O      = Sn(OH)+
-      log_k       -3.53             #12GAM/GAJ
-      delta_h     +18.611   #kJ/mol 
-#     Enthalpy of formation: -276.835  kJ/mol  
-      -analytic 	-26.94928E-2   00.00000E+0    -97.21202E+1   00.00000E+0    00.00000E+0    
-
-+1.000Sn+2     -2.000H+       +2.000H2O      = Sn(OH)2
-      log_k       -7.68             #12GAM/GAJ
-      delta_h     +40.762   #kJ/mol 
-#     Enthalpy of formation: -540.515  kJ/mol  
-      -analytic 	-53.88041E-2   00.00000E+0    -21.29148E+2   00.00000E+0    00.00000E+0    
-
-+1.000Sn+2     -3.000H+       +3.000H2O      = Sn(OH)3-
-      log_k       -16.43            
-      delta_h     +89.189   #kJ/mol 
-#     Enthalpy of formation: -777.917  kJ/mol  
-      -analytic 	-80.47579E-2   00.00000E+0    -46.58666E+2   00.00000E+0    00.00000E+0    
-
-+1.000Sn+4     -4.000H+       +4.000H2O      = Sn(OH)4
-      log_k       +7.54             
-      delta_h     -49.205   #kJ/mol 
-#     Enthalpy of formation: -1224.035 kJ/mol  
-      -analytic 	-10.80346E-1   00.00000E+0    25.70156E+2    00.00000E+0    00.00000E+0    
-
-+1.000Sn+4     -5.000H+       +5.000H2O      = Sn(OH)5-
-      log_k       -1.06             
-      -analytic 	-10.60000E-1   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
-
-+1.000Sn+4     -6.000H+       +6.000H2O      = Sn(OH)6-2
-      log_k       -11.13            
-      -analytic 	-11.13000E+0   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
-
-+1.000Sn+2     -1.000H+       +1.000Cl-      +1.000H2O      = Sn(OH)Cl
-      log_k       -3.10             #52VAN/RHO recalculated in 02HUM/BER
-      -analytic 	-31.00000E-1   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
-
-+1.000Sn+2     +1.000Ox-2     = Sn(Ox)
-      log_k       +6.50             #95AKR/BOU
-      -analytic 	65.00000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
-
-+1.000Sn+2     +2.000Ox-2     = Sn(Ox)2-2
-      log_k       +12.90            #95AKR/BOU
-      -analytic 	12.90000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
-
-+1.000Sn+2     +3.000Ox-2     = Sn(Ox)3-4
-      log_k       +17.10            #95AKR/BOU
-      -analytic 	17.10000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
-
-+1.000Sn+2     +1.000SO4-2    = Sn(SO4)
-      log_k       +3.43             #12GAM/GAJ
-      delta_h     +16.900   #kJ/mol Suggested but not selected in 12GAM/GAJ
-#     Enthalpy of formation: -902.057  kJ/mol  
-      -analytic 	63.90753E-1    00.00000E+0    -88.27485E+1   00.00000E+0    00.00000E+0    
-
-+3.000Sn+2     -4.000H+       +4.000H2O      = Sn3(OH)4+2
-      log_k       -5.60             #12GAM/GAJ
-      -analytic 	-56.00000E-1   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
-
-+1.000Sn+2     +1.000Br-      = SnBr+
-      log_k       +1.33             #12GAM/GAJ
-      -analytic 	13.30000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
-
-+1.000Sn+2     +2.000Br-      = SnBr2
-      log_k       +1.97             #12GAM/GAJ
-      -analytic 	19.70000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
-
-+1.000Sn+2     +3.000Br-      = SnBr3-
-      log_k       +1.93             #12GAM/GAJ
-      -analytic 	19.30000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
-
-+1.000Sn+2     +1.000Cl-      = SnCl+
-      log_k       +1.52             #12GAM/GAJ
-      delta_h     +12.700   #kJ/mol 12GAM/GAJ
-#     Enthalpy of formation: -163.997  kJ/mol  
-      -analytic 	37.44944E-1    00.00000E+0    -66.33672E+1   00.00000E+0    00.00000E+0    
-
-+1.000Sn+2     +2.000Cl-      = SnCl2
-      log_k       +2.17             #12GAM/GAJ
-      delta_h     +19.700   #kJ/mol 12GAM/GAJ
-#     Enthalpy of formation: -324.077  kJ/mol  
-      -analytic 	56.21292E-1    00.00000E+0    -10.29003E+2   00.00000E+0    00.00000E+0    
-
-+1.000Sn+2     +3.000Cl-      = SnCl3-
-      log_k       +2.13             #12GAM/GAJ
-      -analytic 	21.30000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
-
-+1.000Sn+2     +4.000Cl-      = SnCl4-2
-      log_k       +2.03             #12GAM/GAJ
-      -analytic 	20.30000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
-
-+1.000Sn+2     +1.000F-       = SnF+
-      log_k       +5.25             #12GAM/GAJ
-      delta_h     -9.580    #kJ/mol 
-#     Enthalpy of formation: -354.546  kJ/mol  
-      -analytic 	35.71656E-1    00.00000E+0    50.03983E+1    00.00000E+0    00.00000E+0    
-
-+1.000Sn+2     +2.000F-       = SnF2
-      log_k       +8.89             #12GAM/GAJ
-      delta_h     -9.969    #kJ/mol 
-#     Enthalpy of formation: -690.285  kJ/mol  
-      -analytic 	71.43506E-1    00.00000E+0    52.07171E+1    00.00000E+0    00.00000E+0    
-
-+1.000Sn+2     +3.000F-       = SnF3-
-      log_k       +11.50            #12GAM/GAJ
-      delta_h     -4.479    #kJ/mol 
-#     Enthalpy of formation: -1020.145 kJ/mol  
-      -analytic 	10.71531E+0    00.00000E+0    23.39545E+1    00.00000E+0    00.00000E+0    
-
-+1.000Sn+2     -1.000H+       +1.000H2(PO4)- = SnHPO4
-      log_k       +2.29             #00CIA/IUL
-      -analytic 	22.90000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
-
-+1.000Sn+2     +1.000I-       = SnI+
-      log_k       +1.74             #68HAI/JOH1 recalculated
-      -analytic 	17.40000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
-
-+1.000Sn+2     +2.000I-       = SnI2
-      log_k       +2.69             #68HAI/JOH1 recalculated
-      -analytic 	26.90000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
-
-+1.000Sn+2     -2.000H+       +1.000H2(PO4)- = SnPO4-
-      log_k       -1.56             #00CIA/IUL
-      -analytic 	-15.60000E-1   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
-
-+2.000H+       +1.000SO3-2    -1.000H2O      = SO2
-      log_k       +9.03             
-      delta_h     +21.450   #kJ/mol 
+3 H+ + F- + Sb(OH)3 - 3 H2O = SbF+2
+      log_k 6.37 #70BON recalculated
+      -analytic 63.7E-1 00E+0 00E+0 00E+0 00E+0
+
+3 H+ + 2 F- + Sb(OH)3 - 3 H2O = SbF2+
+      log_k 12.42 #70BON recalculated
+      -analytic 12.42E+0 00E+0 00E+0 00E+0 00E+0
+
+3 H+ + 3 F- + Sb(OH)3 - 3 H2O = SbF3
+      log_k 18.2 #70BON recalculated
+      -analytic 18.2E+0 00E+0 00E+0 00E+0 00E+0
+
+- H+ + HSe- = Se-2
+      log_k -14.91
+      -analytic -14.91E+0 00E+0 00E+0 00E+0 00E+0
+
+- 2 H+ - 2 e- + 2 HSe- = Se2-2
+      log_k -4.5 #05OLI/NOL
+      -analytic -45E-1 00E+0 00E+0 00E+0 00E+0
+
+- 3 H+ - 4 e- + 3 HSe- = Se3-2
+      log_k 5.24 #05OLI/NOL
+      -analytic 52.4E-1 00E+0 00E+0 00E+0 00E+0
+
+- 4 H+ - 6 e- + 4 HSe- = Se4-2
+      log_k 13.38 #05OLI/NOL
+      -analytic 13.38E+0 00E+0 00E+0 00E+0 00E+0
+
+- H+ + 2 H4(SiO4) - H2O = Si2O2(OH)5-
+      log_k -8.5 #01FEL/CHO
+      -analytic -85E-1 00E+0 00E+0 00E+0 00E+0
+
+- 2 H+ + 2 H4(SiO4) - H2O = Si2O3(OH)4-2
+      log_k -19.4 #01FEL/CHO
+      -analytic -19.4E+0 00E+0 00E+0 00E+0 00E+0
+
+- 3 H+ + 3 H4(SiO4) - 2 H2O = Si3O5(OH)5-3
+      log_k -29.4 #01FEL/CHO
+      -analytic -29.4E+0 00E+0 00E+0 00E+0 00E+0
+
+- 3 H+ + 3 H4(SiO4) - 3 H2O = Si3O6(OH)3-3
+      log_k -29.3 #01FEL/CHO
+      -analytic -29.3E+0 00E+0 00E+0 00E+0 00E+0
+
+- 2 H+ + 4 H4(SiO4) - 4 H2O = Si4O6(OH)6-2
+      log_k -15.6 #01FEL/CHO
+      -analytic -15.6E+0 00E+0 00E+0 00E+0 00E+0
+
+- 4 H+ + 4 H4(SiO4) - 3 H2O = Si4O7(OH)6-4
+      log_k -39.1 #01FEL/CHO
+      -analytic -39.1E+0 00E+0 00E+0 00E+0 00E+0
+
+- 4 H+ + 4 H4(SiO4) - 4 H2O = Si4O8(OH)4-4
+      log_k -39.2 #01FEL/CHO
+      -analytic -39.2E+0 00E+0 00E+0 00E+0 00E+0
+
+- 6 H+ + 6 H4(SiO4) - 9 H2O = Si6O15-6
+      log_k -61.8 #01FEL/CHO
+      -analytic -61.8E+0 00E+0 00E+0 00E+0 00E+0
+
+Sm+3 + CO3-2 = Sm(CO3)+
+      log_k 7.8 #95SPA/BRU
+      delta_h 23.851 #kJ/mol
+#     Enthalpy of formation: -1342.577 kJ/mol
+      -analytic 11.97852E+0 00E+0 -12.45824E+2 00E+0 00E+0
+
+Sm+3 + 2 CO3-2 = Sm(CO3)2-
+      log_k 12.8 #95SPA/BRU
+      -analytic 12.8E+0 00E+0 00E+0 00E+0 00E+0
+
+Sm+3 + 3 CO3-2 = Sm(CO3)3-3
+      log_k 14.8 #05VER/VIT2
+      -analytic 14.8E+0 00E+0 00E+0 00E+0 00E+0
+
+Sm+3 + H2(PO4)- = Sm(H2PO4)+2
+      log_k 2.35 #95SPA/BRU
+      -analytic 23.5E-1 00E+0 00E+0 00E+0 00E+0
+
+Sm+3 + H+ + CO3-2 = Sm(HCO3)+2
+      log_k 12.43 #95SPA/BRU
+      -analytic 12.43E+0 00E+0 00E+0 00E+0 00E+0
+
+Sm+3 - H+ + H2(PO4)- = Sm(HPO4)+
+      log_k -1.61 #95SPA/BRU
+      -analytic -16.1E-1 00E+0 00E+0 00E+0 00E+0
+
+Sm+3 - 2 H+ + 2 H2(PO4)- = Sm(HPO4)2-
+      log_k -5.02 #95SPA/BRU
+      -analytic -50.2E-1 00E+0 00E+0 00E+0 00E+0
+
+Sm+3 + NO3- = Sm(NO3)+2
+      log_k 0.9 #95SPA/BRU
+      -analytic 90E-2 00E+0 00E+0 00E+0 00E+0
+
+Sm+3 - H+ + H2O = Sm(OH)+2
+      log_k -7.9 #95SPA/BRU
+      delta_h 48.805 #kJ/mol
+#     Enthalpy of formation: -928.223  kJ/mol
+      -analytic 65.0269E-2 00E+0 -25.49263E+2 00E+0 00E+0
+
+Sm+3 - 2 H+ + 2 H2O = Sm(OH)2+
+      log_k -15.7 #07NEC/ALT2
+      delta_h 101.371 #kJ/mol
+#     Enthalpy of formation: -1161.487 kJ/mol
+      -analytic 20.59437E-1 00E+0 -52.94976E+2 00E+0 00E+0
+
+Sm+3 - 3 H+ + 3 H2O = Sm(OH)3
+      log_k -26.2 #07NEC/ALT2
+      delta_h 160.126 #kJ/mol
+#     Enthalpy of formation: -1388.562 kJ/mol
+      -analytic 18.52871E-1 00E+0 -83.63963E+2 00E+0 00E+0
+
+Sm+3 - 4 H+ + 4 H2O = Sm(OH)4-
+      log_k -40.7 #07NEC/ALT2
+      delta_h 232.448 #kJ/mol
+#     Enthalpy of formation: -1602.069 kJ/mol
+      -analytic 23.14152E-3 00E+0 -12.1416E+3 00E+0 00E+0
+
+Sm+3 - 2 H+ + H2(PO4)- = Sm(PO4)
+      log_k -7.46 #95SPA/BRU
+      -analytic -74.6E-1 00E+0 00E+0 00E+0 00E+0
+
+Sm+3 - 4 H+ + 2 H2(PO4)- = Sm(PO4)2-3
+      log_k -18.72 #95SPA/BRU
+      -analytic -18.72E+0 00E+0 00E+0 00E+0 00E+0
+
+Sm+3 + SO4-2 = Sm(SO4)+
+      log_k 3.5 #95SPA/BRU
+      delta_h 16.584 #kJ/mol
+#     Enthalpy of formation: -1583.954 kJ/mol
+      -analytic 64.05392E-1 00E+0 -86.62426E+1 00E+0 00E+0
+
+Sm+3 + 2 SO4-2 = Sm(SO4)2-
+      log_k 5.2 #95SPA/BRU
+      delta_h 24.918 #kJ/mol
+#     Enthalpy of formation: -2484.959 kJ/mol
+      -analytic 95.65446E-1 00E+0 -13.01558E+2 00E+0 00E+0
+
+Sm+3 + Br- = SmBr+2
+      log_k 0.23 #96FAL/REA
+      delta_h -1.358 #kJ/mol
+#     Enthalpy of formation: -813.965  kJ/mol
+      -analytic -79.11387E-4 00E+0 70.93328E+0 00E+0 00E+0
+
+Sm+3 + Cl- = SmCl+2
+      log_k 0.72 #Original data 01LUO/BYR and 07LUO/BYR
+      delta_h 3.583 #kJ/mol
+#     Enthalpy of formation: -854.695  kJ/mol
+      -analytic 13.47715E-1 00E+0 -18.71531E+1 00E+0 00E+0
+
+Sm+3 + F- = SmF+2
+      log_k 4.21 #07LUO/BYR
+      delta_h 7.97 #kJ/mol 04LUO/MIL
+#     Enthalpy of formation: -1018.578 kJ/mol
+      -analytic 56.06284E-1 00E+0 -41.63021E+1 00E+0 00E+0
+
+Sm+3 + 2 F- = SmF2+
+      log_k 6.43 #Original data 99SCH/BYR and 04LUO/BYR
+      delta_h 18.85 #kJ/mol 04LUO/MIL
+#     Enthalpy of formation: -1343.048 kJ/mol
+      -analytic 97.32378E-1 00E+0 -98.46041E+1 00E+0 00E+0
+
+Sm+3 - H+ + H4(SiO4) = SmSiO(OH)3+2
+      log_k -2.62 #Orginal data 07THA/SIN and 96JEN/CHO1
+      -analytic -26.2E-1 00E+0 00E+0 00E+0 00E+0
+
+Sn+2 + Cit-3 = Sn(Cit)-
+      log_k 8.7 #95AKR/BOU
+      -analytic 87E-1 00E+0 00E+0 00E+0 00E+0
+
+Sn+2 + 2 Cit-3 = Sn(Cit)2-4
+      log_k 11.9 #95AKR/BOU
+      -analytic 11.9E+0 00E+0 00E+0 00E+0 00E+0
+
+Sn+2 + Edta-4 = Sn(Edta)-2
+      log_k 24.6 #95AKR/BOU
+      -analytic 24.6E+0 00E+0 00E+0 00E+0 00E+0
+
+Sn+2 + 2 H+ + Edta-4 = Sn(H2Edta)
+      log_k 24.3 #95AKR/BOU
+      -analytic 24.3E+0 00E+0 00E+0 00E+0 00E+0
+
+Sn+2 + H+ + Edta-4 = Sn(HEdta)-
+      log_k 23.4 #95AKR/BOU
+      -analytic 23.4E+0 00E+0 00E+0 00E+0 00E+0
+
+Sn+2 + Nta-3 = Sn(Nta)-
+      log_k 13.4 #95AKR/BOU
+      -analytic 13.4E+0 00E+0 00E+0 00E+0 00E+0
+
+Sn+2 - H+ + H2O = Sn(OH)+
+      log_k -3.53 #12GAM/GAJ
+      delta_h 18.611 #kJ/mol
+#     Enthalpy of formation: -276.835  kJ/mol
+      -analytic -26.94928E-2 00E+0 -97.21202E+1 00E+0 00E+0
+
+Sn+2 - 2 H+ + 2 H2O = Sn(OH)2
+      log_k -7.68 #12GAM/GAJ
+      delta_h 40.762 #kJ/mol
+#     Enthalpy of formation: -540.515  kJ/mol
+      -analytic -53.88041E-2 00E+0 -21.29148E+2 00E+0 00E+0
+
+Sn+2 - 3 H+ + 3 H2O = Sn(OH)3-
+      log_k -16.43
+      delta_h 89.189 #kJ/mol
+#     Enthalpy of formation: -777.917  kJ/mol
+      -analytic -80.47579E-2 00E+0 -46.58666E+2 00E+0 00E+0
+
+Sn+4 - 4 H+ + 4 H2O = Sn(OH)4
+      log_k 7.54
+      delta_h -49.205 #kJ/mol
+#     Enthalpy of formation: -1224.035 kJ/mol
+      -analytic -10.80346E-1 00E+0 25.70156E+2 00E+0 00E+0
+
+Sn+4 - 5 H+ + 5 H2O = Sn(OH)5-
+      log_k -1.06
+      -analytic -10.6E-1 00E+0 00E+0 00E+0 00E+0
+
+Sn+4 - 6 H+ + 6 H2O = Sn(OH)6-2
+      log_k -11.13
+      -analytic -11.13E+0 00E+0 00E+0 00E+0 00E+0
+
+Sn+2 - H+ + Cl- + H2O = Sn(OH)Cl
+      log_k -3.1 #52VAN/RHO recalculated in 02HUM/BER
+      -analytic -31E-1 00E+0 00E+0 00E+0 00E+0
+
+Sn+2 + Ox-2 = Sn(Ox)
+      log_k 6.5 #95AKR/BOU
+      -analytic 65E-1 00E+0 00E+0 00E+0 00E+0
+
+Sn+2 + 2 Ox-2 = Sn(Ox)2-2
+      log_k 12.9 #95AKR/BOU
+      -analytic 12.9E+0 00E+0 00E+0 00E+0 00E+0
+
+Sn+2 + 3 Ox-2 = Sn(Ox)3-4
+      log_k 17.1 #95AKR/BOU
+      -analytic 17.1E+0 00E+0 00E+0 00E+0 00E+0
+
+Sn+2 + SO4-2 = Sn(SO4)
+      log_k 3.43 #12GAM/GAJ
+      delta_h 16.9 #kJ/mol Suggested but not selected in 12GAM/GAJ
+#     Enthalpy of formation: -902.057  kJ/mol
+      -analytic 63.90753E-1 00E+0 -88.27485E+1 00E+0 00E+0
+
+3 Sn+2 - 4 H+ + 4 H2O = Sn3(OH)4+2
+      log_k -5.6 #12GAM/GAJ
+      -analytic -56E-1 00E+0 00E+0 00E+0 00E+0
+
+Sn+2 + Br- = SnBr+
+      log_k 1.33 #12GAM/GAJ
+      -analytic 13.3E-1 00E+0 00E+0 00E+0 00E+0
+
+Sn+2 + 2 Br- = SnBr2
+      log_k 1.97 #12GAM/GAJ
+      -analytic 19.7E-1 00E+0 00E+0 00E+0 00E+0
+
+Sn+2 + 3 Br- = SnBr3-
+      log_k 1.93 #12GAM/GAJ
+      -analytic 19.3E-1 00E+0 00E+0 00E+0 00E+0
+
+Sn+2 + Cl- = SnCl+
+      log_k 1.52 #12GAM/GAJ
+      delta_h 12.7 #kJ/mol 12GAM/GAJ
+#     Enthalpy of formation: -163.997  kJ/mol
+      -analytic 37.44944E-1 00E+0 -66.33672E+1 00E+0 00E+0
+
+Sn+2 + 2 Cl- = SnCl2
+      log_k 2.17 #12GAM/GAJ
+      delta_h 19.7 #kJ/mol 12GAM/GAJ
+#     Enthalpy of formation: -324.077  kJ/mol
+      -analytic 56.21292E-1 00E+0 -10.29003E+2 00E+0 00E+0
+
+Sn+2 + 3 Cl- = SnCl3-
+      log_k 2.13 #12GAM/GAJ
+      -analytic 21.3E-1 00E+0 00E+0 00E+0 00E+0
+
+Sn+2 + 4 Cl- = SnCl4-2
+      log_k 2.03 #12GAM/GAJ
+      -analytic 20.3E-1 00E+0 00E+0 00E+0 00E+0
+
+Sn+2 + F- = SnF+
+      log_k 5.25 #12GAM/GAJ
+      delta_h -9.58 #kJ/mol
+#     Enthalpy of formation: -354.546  kJ/mol
+      -analytic 35.71656E-1 00E+0 50.03983E+1 00E+0 00E+0
+
+Sn+2 + 2 F- = SnF2
+      log_k 8.89 #12GAM/GAJ
+      delta_h -9.969 #kJ/mol
+#     Enthalpy of formation: -690.285  kJ/mol
+      -analytic 71.43506E-1 00E+0 52.07171E+1 00E+0 00E+0
+
+Sn+2 + 3 F- = SnF3-
+      log_k 11.5 #12GAM/GAJ
+      delta_h -4.479 #kJ/mol
+#     Enthalpy of formation: -1020.145 kJ/mol
+      -analytic 10.71531E+0 00E+0 23.39545E+1 00E+0 00E+0
+
+Sn+2 - H+ + H2(PO4)- = SnHPO4
+      log_k 2.29 #00CIA/IUL
+      -analytic 22.9E-1 00E+0 00E+0 00E+0 00E+0
+
+Sn+2 + I- = SnI+
+      log_k 1.74 #68HAI/JOH1 recalculated
+      -analytic 17.4E-1 00E+0 00E+0 00E+0 00E+0
+
+Sn+2 + 2 I- = SnI2
+      log_k 2.69 #68HAI/JOH1 recalculated
+      -analytic 26.9E-1 00E+0 00E+0 00E+0 00E+0
+
+Sn+2 - 2 H+ + H2(PO4)- = SnPO4-
+      log_k -1.56 #00CIA/IUL
+      -analytic -15.6E-1 00E+0 00E+0 00E+0 00E+0
+
+2 H+ + SO3-2 - H2O = SO2
+      log_k 9.03
+      delta_h 21.45 #kJ/mol
 #     Enthalpy of formation: -323.780  kJ/mol  85GOL/PAR
-      -analytic 	12.78788E+0    00.00000E+0    -11.20412E+2   00.00000E+0    00.00000E+0    
-
-+1.000Sr+2     +1.000Cit-3    = Sr(Cit)-
-      log_k       +4.24             #95AKR/BOU
-      -analytic 	42.40000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
-
-+1.000Sr+2     -1.000H+       +2.000Cit-3    +1.000H2O      = Sr(Cit)2(OH)-5
-      log_k       -1.78             #95AKR/BOU
-      -analytic 	-17.80000E-1   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
-
-+1.000Sr+2     +2.000Cit-3    = Sr(Cit)2-4
-      log_k       +4.84             #95AKR/BOU
-      -analytic 	48.40000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
-
-+1.000Sr+2     +1.000CO3-2    = Sr(CO3)
-      log_k       +2.81             #84BUS/PLU
-      delta_h     +21.796   #kJ/mol 
-#     Enthalpy of formation: -1204.335 kJ/mol  
-      -analytic 	66.28495E-1    00.00000E+0    -11.38484E+2   00.00000E+0    00.00000E+0    
-
-+1.000Sr+2     +1.000Edta-4   = Sr(Edta)-2
-      log_k       +10.30            #95AKR/BOU
-      -analytic 	10.30000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
-
-+1.000Sr+2     +2.000H+       +1.000Cit-3    = Sr(H2Cit)+
-      log_k       +12.46            #95AKR/BOU
-      -analytic 	12.46000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
-
-+1.000Sr+2     +1.000H2(PO4)- = Sr(H2PO4)+
-      log_k       +0.83             #97MAR/SMI; Uncertainty to include available data.
-      -analytic 	83.00000E-2    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
-
-+1.000Sr+2     +1.000H+       +1.000Cit-3    = Sr(HCit)
-      log_k       +9.00             #95AKR/BOU
-      -analytic 	90.00000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
-
-+1.000Sr+2     +1.000H+       +1.000CO3-2    = Sr(HCO3)+
-      log_k       +11.51            #84BUS/PLUS
-      delta_h     +10.597   #kJ/mol 
-#     Enthalpy of formation: -1215.533 kJ/mol  
-      -analytic 	13.36651E+0    00.00000E+0    -55.35199E+1   00.00000E+0    00.00000E+0    
-
-+1.000Sr+2     +1.000H+       +1.000Edta-4   = Sr(HEdta)-
-      log_k       +14.70            #95AKR/BOU
-      -analytic 	14.70000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
-
-+1.000Sr+2     +1.000H+       +1.000Ox-2     = Sr(HOx)+
-      log_k       +5.80             #95AKR/BOU
-      -analytic 	58.00000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
-
-+1.000Sr+2     +2.000H+       +2.000Ox-2     = Sr(HOx)2
-      log_k       +10.80            #95AKR/BOU
-      -analytic 	10.80000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
-
-+1.000Sr+2     -1.000H+       +1.000H2(PO4)- = Sr(HPO4)
-      log_k       -4.70             #97MAR/SMI; Uncertainty to include available data.
-      -analytic 	-47.00000E-1   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
-
-+1.000Sr+2     +1.000IO3-     = Sr(IO3)+
-      log_k       +0.33             #estimation NEA87     01/02/95
-      -analytic 	33.00000E-2    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
-
-+1.000Sr+2     +2.000IO3-     = Sr(IO3)2
-      log_k       -0.55             #estimation NEA87     01/02/95
-      -analytic 	-55.00000E-2   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
-
-+1.000Sr+2     +1.000NH3      = Sr(NH3)+2
-      log_k       -0.55             #estimation NEA87     08/02/95
-      -analytic 	-55.00000E-2   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
-
-+1.000Sr+2     +1.000NO3-     = Sr(NO3)+
-      log_k       +0.60             #96FAL/REA
-      -analytic 	60.00000E-2    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
-
-+1.000Sr+2     +2.000NO3-     = Sr(NO3)2
-      log_k       +0.31             #96FAL/REA
-      -analytic 	31.00000E-2    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
-
-+1.000Sr+2     +1.000Nta-3    = Sr(Nta)-
-      log_k       +6.25             #95AKR/BOU
-      -analytic 	62.50000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
-
-+1.000Sr+2     -1.000H+       +1.000H2O      = Sr(OH)+
-      log_k       -13.29            #76BAE/MES
-      delta_h     +82.608   #kJ/mol 
-#     Enthalpy of formation: -754.122  kJ/mol  
-      -analytic 	11.82300E-1    00.00000E+0    -43.14916E+2   00.00000E+0    00.00000E+0    
-
-+1.000Sr+2     +1.000Ox-2     = Sr(Ox)
-      log_k       +2.54             #95AKR/BOU
-      -analytic 	25.40000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
-
-+1.000Sr+2     +2.000Ox-2     = Sr(Ox)2-2
-      log_k       +3.00             #95AKR/BOU
-      -analytic 	30.00000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
-
-+1.000Sr+2     -2.000H+       +1.000H2(PO4)- = Sr(PO4)-
-      log_k       -13.56            #96BOU1
-      -analytic 	-13.56000E+0   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
-
-+1.000Sr+2     +1.000Pyrophos-4 = Sr(Pyrophos)-2
-      log_k       +5.40             #76SMI/MAR
-      -analytic 	54.00000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
-
-+1.000Sr+2     +1.000S2O3-2   = Sr(S2O3)
-      log_k       +2.04             #76SMI/MAR
-      -analytic 	20.40000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
-
-+1.000Sr+2     +1.000SO4-2    = Sr(SO4)
-      log_k       +2.30             #06BLA/IGN
-      delta_h     +7.029    #kJ/mol 06BLA/IGN
-#     Enthalpy of formation: -1453.211 kJ/mol  
-      -analytic 	35.31428E-1    00.00000E+0    -36.71502E+1   00.00000E+0    00.00000E+0    
-
-+2.000Sr+2     -1.000H+       +1.000Cit-3    +1.000H2O      = Sr2(Cit)(OH)
-      log_k       +0.38             #95AKR/BOU
-      -analytic 	38.00000E-2    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
-
-+2.000Sr+2     +1.000UO2+2    +3.000CO3-2    = Sr2UO2(CO3)3
-      log_k       +29.70            #20GRE/GAO
-      -analytic 	29.70000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
-
-+1.000Sr+2     +1.000B(OH)4-  = SrB(OH)4+
-      log_k       +1.55             #80BAS
-      -analytic 	15.50000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
-
-+1.000Sr+2     +1.000Cl-      = SrCl+
-      log_k       +0.23             #96BOU1
-      delta_h     +4.926    #kJ/mol 
-#     Enthalpy of formation: -713.054  kJ/mol  
-      -analytic 	10.92998E-1    00.00000E+0    -25.73029E+1   00.00000E+0    00.00000E+0    
-
-+1.000Sr+2     +1.000F-       = SrF+
-      log_k       +0.30             #96BOU
-      delta_h     +16.740   #kJ/mol 96BOU
-#     Enthalpy of formation: -869.510  kJ/mol  
-      -analytic 	32.32722E-1    00.00000E+0    -87.43911E+1   00.00000E+0    00.00000E+0    
-
-+1.000Sr+2     +2.000F-       = SrF2
-      log_k       +2.02             #96FAL/REA
-      -analytic 	20.20000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
-
-+1.000Sr+2     +1.000I-       = SrI+
-      log_k       +0.14             #estimation NEA87     01/02/95
-      -analytic 	14.00000E-2    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
-
-+1.000Sr+2     +2.000I-       = SrI2
-      log_k       -0.04             #estimation NEA87     01/02/95
-      -analytic 	-40.00000E-3   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
-
-+1.000Sr+2     +1.000UO2+2    +3.000CO3-2    = SrUO2(CO3)3-2
-      log_k       +25.90            #20GRE/GAO
-      -analytic 	25.90000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
-
-+2.000TcO(OH)2 +2.000H+       -2.000H2O      = Tc2O2(OH)2+2
-      log_k       +12.99            #20GRE/GAO
-      -analytic 	12.99000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
-
-+1.000TcO(OH)2 +2.000H+       +1.000CO3-2    -1.000H2O      = TcCO3(OH)2
-      log_k       +19.25            #99RAR/RAN
-      -analytic 	19.25000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
-
-+1.000TcO(OH)2 +1.000H+       +1.000CO3-2    = TcCO3(OH)3-
-      log_k       +10.95            #99RAR/RAN
-      -analytic 	10.95000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
-
-+1.000TcO(OH)2 +1.000H+       -1.000H2O      +1.000Acetate- = TcO(OH)(Acetate)
-      log_k       +5.55             #11RIC/GRI
-      -analytic 	55.50000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
-
-+1.000TcO(OH)2 +1.000H+       +1.000Nta-3    -1.000H2O      = TcO(OH)(Nta)-2
-      log_k       +13.30            #95AKR/BOU
-      -analytic 	13.30000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
-
-+1.000TcO(OH)2 +1.000H+       +2.000Nta-3    -1.000H2O      = TcO(OH)(Nta)2-5
-      log_k       +11.70            #95AKR/BOU
-      -analytic 	11.70000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
-
-+1.000TcO(OH)2 +1.000Cit-3    = TcO(OH)2Cit-3
-      log_k       +2.80             #13WAL/KAR
-      -analytic 	28.00000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
-
-+1.000TcO(OH)2 -1.000H+       +1.000H2O      = TcO(OH)3-
-      log_k       -10.92            #20GRE/GAO
-      delta_h     +39.030   #kJ/mol 97NGU/LAN
-#     Enthalpy of formation: -996.043  kJ/mol  
-      -analytic 	-40.82238E-1   00.00000E+0    -20.38679E+2   00.00000E+0    00.00000E+0    
-
-+1.000TcO(OH)2 +2.000H+       +1.000Ox-2     -2.000H2O      = TcO(Ox)
-      log_k       +9.80             #06XIA/HES
-      -analytic 	98.00000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
-
-+1.000TcO(OH)2 +2.000H+       +2.000Ox-2     -2.000H2O      = TcO(Ox)2-2
-      log_k       +13.66            #06XIA/HES
-      -analytic 	13.66000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
-
-+1.000Th+4     +1.000Acetate- = Th(Acetate)+3
-      log_k       +5.24             #11RIC/GRI
-      -analytic 	52.40000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
-
-+1.000Th+4     +2.000Acetate- = Th(Acetate)2+2
-      log_k       +9.44             #11RIC/GRI
-      -analytic 	94.40000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
-
-+1.000Th+4     +3.000Acetate- = Th(Acetate)3+
-      log_k       +12.56            #11RIC/GRI
-      -analytic 	12.56000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
-
-+1.000Th+4     +4.000Acetate- = Th(Acetate)4
-      log_k       +14.38            #11RIC/GRI
-      -analytic 	14.38000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
-
-+1.000Th+4     +5.000Acetate- = Th(Acetate)5-
-      log_k       +15.37            #11RIC/GRI
-      -analytic 	15.37000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
-
-+1.000Th+4     +1.000Cit-3    = Th(Cit)+
-      log_k       +14.13            #87RAY/DUF
-      -analytic 	14.13000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
-
-+1.000Th+4     +2.000Cit-3    = Th(Cit)2-2
-      log_k       +24.29            #87RAY/DUF
-      -analytic 	24.29000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
-
-+1.000Th+4     +5.000CO3-2    = Th(CO3)5-6
-      log_k       +31.00            #09RAN/FUG
-      -analytic 	31.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
-
-+1.000Th+4     +1.000Edta-4   = Th(Edta)
-      log_k       +26.95            #95AKR/BOU
-      -analytic 	26.95000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
-
-+1.000Th+4     +1.000H2(PO4)- = Th(H2PO4)+3
-      log_k       +5.59             #09RAN/FUG
-      -analytic 	55.90000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
-
-+1.000Th+4     +2.000H2(PO4)- = Th(H2PO4)2+2
-      log_k       +10.48            #09RAN/FUG
-      -analytic 	10.48000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
-
-+1.000Th+4     +1.000H+       +2.000H2(PO4)- = Th(H3PO4)(H2PO4)+3
-      log_k       +9.70             #09RAN/FUG
-      -analytic 	97.00000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
-
-+1.000Th+4     +1.000H+       +1.000H2(PO4)- = Th(H3PO4)+4
-      log_k       +4.03             #09RAN/FUG
-      -analytic 	40.30000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
-
-+1.000Th+4     +1.000H+       +1.000Edta-4   = Th(HEdta)+
-      log_k       +28.70            #95AKR/BOU
-      -analytic 	28.70000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
-
-+1.000Th+4     +1.000H+       +1.000Ox-2     = Th(HOx)+3
-      log_k       +11.00            #95AKR/BOU
-      -analytic 	11.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
-
-+1.000Th+4     +2.000H+       +2.000Ox-2     = Th(HOx)2+2
-      log_k       +18.13            #95AKR/BOU
-      -analytic 	18.13000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
-
-+1.000Th+4     +4.000H+       +4.000Ox-2     = Th(HOx)4
-      log_k       +24.30            #95AKR/BOU
-      -analytic 	24.30000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
-
-+1.000Th+4     +1.000Malonate-2 = Th(Malonate)+2
-      log_k       +9.32             #13GRI/CAM
-      -analytic 	93.20000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
-
-+1.000Th+4     +2.000Malonate-2 = Th(Malonate)2
-      log_k       +16.07            #13GRI/CAM
-      -analytic 	16.07000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
-
-+1.000Th+4     +3.000Malonate-2 = Th(Malonate)3-2
-      log_k       +19.63            #13GRI/CAM
-      -analytic 	19.63000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
-
-+1.000Th+4     +1.000NO3-     = Th(NO3)+3
-      log_k       +1.30             #09RAN/FUG
-      -analytic 	13.00000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
-
-+1.000Th+4     +2.000NO3-     = Th(NO3)2+2
-      log_k       +2.30             #09RAN/FUG
-      -analytic 	23.00000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
-
-+1.000Th+4     +1.000Nta-3    = Th(Nta)+
-      log_k       +19.73            #16BON/AUP
-      -analytic 	19.73000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
-
-+1.000Th+4     -1.000H+       +4.000CO3-2    +1.000H2O      = Th(OH)(CO3)4-5
-      log_k       +21.60            #09RAN/FUG
-      -analytic 	21.60000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
-
-+1.000Th+4     -1.000H+       +1.000Edta-4   +1.000H2O      = Th(OH)(Edta)-
-      log_k       +19.50            #95AKR/BOU
-      -analytic 	19.50000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
-
-+1.000Th+4     -1.000H+       +1.000H2O      = Th(OH)+3
-      log_k       -2.50             #09RAN/FUG
-      delta_h     +44.200   #kJ/mol 09RAN/FUG
-#     Enthalpy of formation: -1010.330 kJ/mol  
-      -analytic 	52.43508E-1    00.00000E+0    -23.08727E+2   00.00000E+0    00.00000E+0    
-
-+1.000Th+4     -2.000H+       +1.000CO3-2    +2.000H2O      = Th(OH)2(CO3)
-      log_k       +2.50             #09RAN/FUG
-      -analytic 	25.00000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
-
-+1.000Th+4     -2.000H+       +2.000CO3-2    +2.000H2O      = Th(OH)2(CO3)2-2
-      log_k       +8.80             #09RAN/FUG
-      -analytic 	88.00000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
-
-+1.000Th+4     -2.000H+       +2.000H2O      = Th(OH)2+2
-      log_k       -6.20             #09RAN/FUG
-      delta_h     +85.700   #kJ/mol 09RAN/FUG
-#     Enthalpy of formation: -1254.660 kJ/mol  
-      -analytic 	88.13996E-1    00.00000E+0    -44.76423E+2   00.00000E+0    00.00000E+0    
-
-+1.000Th+4     -2.000H+       +1.000Edta-4   +2.000H2O      = Th(OH)2Edta-2
-      log_k       +11.50            #03XIA/FEL
-      -analytic 	11.50000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
-
-+1.000Th+4     -3.000H+       +1.000CO3-2    +3.000H2O      = Th(OH)3(CO3)-
-      log_k       -3.70             #09RAN/FUG
-      -analytic 	-37.00000E-1   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
-
-+1.000Th+4     -3.000H+       +2.000HGlu-    +3.000H2O      = Th(OH)3(HGlu)2-
-      log_k       -4.90             #Analogy with An(IV)-ISA
-      -analytic 	-49.00000E-1   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
-
-+1.000Th+4     -3.000H+       +2.000HIsa-    +3.000H2O      = Th(OH)3(HIsa)2-
-      log_k       -4.90             #09RAI/YUI
-      -analytic 	-49.00000E-1   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
-
-+1.000Th+4     -3.000H+       +3.000H2O      = Th(OH)3+
-      log_k       -11.00            #10GRI/RIB
-      delta_h     +125.623  #kJ/mol 
-#     Enthalpy of formation: -1500.566 kJ/mol  
-      -analytic 	11.00820E+0    00.00000E+0    -65.61746E+2   00.00000E+0    00.00000E+0    
-
-+1.000Th+4     -3.000H+       +1.000Edta-4   +3.000H2O      = Th(OH)3Edta-3
-      log_k       -4.00             #03XIA/FEL
-      -analytic 	-40.00000E-1   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
-
-+1.000Th+4     -4.000H+       +4.000H2O      = Th(OH)4
-      log_k       -17.40            #09RAN/FUG
-      delta_h     +152.688  #kJ/mol 
-#     Enthalpy of formation: -1759.331 kJ/mol  
-      -analytic 	93.49789E-1    00.00000E+0    -79.75450E+2   00.00000E+0    00.00000E+0    
-
-+1.000Th+4     -4.000H+       +1.000CO3-2    +4.000H2O      = Th(OH)4(CO3)-2
-      log_k       -15.60            #09RAN/FUG
-      -analytic 	-15.60000E+0   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
-
-+1.000Th+4     -4.000H+       +1.000HGlu-    +4.000H2O      = Th(OH)4(HGlu)-
-      log_k       -14.70            #Analogy with An(IV)-ISA
-      -analytic 	-14.70000E+0   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
-
-+1.000Th+4     -4.000H+       +2.000HGlu-    +4.000H2O      = Th(OH)4(HGlu)2-2
-      log_k       -12.50            #Analogy with An(IV)-ISA
-      -analytic 	-12.50000E+0   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
-
-+1.000Th+4     -4.000H+       +1.000HIsa-    +4.000H2O      = Th(OH)4(HIsa)-
-      log_k       -14.70            #Reevaluated from 09RAI/YUI
-      -analytic 	-14.70000E+0   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
-
-+1.000Th+4     -4.000H+       +2.000HIsa-    +4.000H2O      = Th(OH)4(HIsa)2-2
-      log_k       -12.50            #Reevaluated from 09RAI/YUI
-      -analytic 	-12.50000E+0   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
-
-+1.000Th+4     +1.000Ox-2     = Th(Ox)+2
-      log_k       +9.70             #08SAS/TAK; 09KOB/SAS
-      -analytic 	97.00000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
-
-+1.000Th+4     +2.000Ox-2     = Th(Ox)2
-      log_k       +16.00            #08SAS/TAK; 09KOB/SAS
-      -analytic 	16.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
-
-+1.000Th+4     +3.000Ox-2     = Th(Ox)3-2
-      log_k       +22.20            #08SAS/TAK; 09KOB/SAS
-      -analytic 	22.20000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
-
-+1.000Th+4     +1.000SO4-2    = Th(SO4)+2
-      log_k       +6.17             #09RAN/FUG
-      delta_h     +20.920   #kJ/mol 09RAN/FUG
-#     Enthalpy of formation: -1657.120 kJ/mol  
-      -analytic 	98.35027E-1    00.00000E+0    -10.92728E+2   00.00000E+0    00.00000E+0    
-
-+1.000Th+4     +2.000SO4-2    = Th(SO4)2
-      log_k       +9.69             #09RAN/FUG
-      delta_h     +40.380   #kJ/mol 09RAN/FUG
-#     Enthalpy of formation: -2547.000 kJ/mol  
-      -analytic 	16.76427E+0    00.00000E+0    -21.09194E+2   00.00000E+0    00.00000E+0    
-
-+1.000Th+4     +3.000SO4-2    = Th(SO4)3-2
-      log_k       +10.75            #09RAN/FUG
-      -analytic 	10.75000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
-
-+1.000Th+4     +1.000Succinat-2 = Th(Succinat)+2
-      log_k       +8.49             #13GRI/CAM
-      -analytic 	84.90000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
-
-+1.000Th+4     +2.000Succinat-2 = Th(Succinat)2
-      log_k       +12.92            #13GRI/CAM
-      -analytic 	12.92000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
-
-+1.000Th+4     +3.000Succinat-2 = Th(Succinat)3-2
-      log_k       +16.62            #13GRI/CAM
-      -analytic 	16.62000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
-
-+2.000Th+4     -2.000H+       +2.000H2O      = Th2(OH)2+6
-      log_k       -5.90             #09RAN/FUG
-      delta_h     +58.300   #kJ/mol 09RAN/FUG
-#     Enthalpy of formation: -2050.760 kJ/mol  
-      -analytic 	43.13722E-1    00.00000E+0    -30.45221E+2   00.00000E+0    00.00000E+0    
-
-+2.000Th+4     -3.000H+       +3.000H2O      = Th2(OH)3+5
-      log_k       -6.80             #09RAN/FUG
-      -analytic 	-68.00000E-1   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
-
-+4.000Th+4     -12.000H+      +12.000H2O     = Th4(OH)12+4
-      log_k       -26.60            #09RAN/FUG
-      -analytic 	-26.60000E+0   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
-
-+4.000Th+4     -8.000H+       +8.000H2O      = Th4(OH)8+8
-      log_k       -20.40            #09RAN/FUG
-      delta_h     +243.000  #kJ/mol 09RAN/FUG
-#     Enthalpy of formation: -5118.440 kJ/mol  
-      -analytic 	22.17177E+0    00.00000E+0    -12.69277E+3   00.00000E+0    00.00000E+0    
-
-+6.000Th+4     -14.000H+      +14.000H2O     = Th6(OH)14+10
-      log_k       -36.80            #09RAN/FUG
-      -analytic 	-36.80000E+0   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
-
-+6.000Th+4     -15.000H+      +15.000H2O     = Th6(OH)15+9
-      log_k       -36.80            #09RAN/FUG
-      delta_h     +472.800  #kJ/mol 09RAN/FUG
-#     Enthalpy of formation: -8426.850 kJ/mol  
-      -analytic 	46.03100E+0    00.00000E+0    -24.69606E+3   00.00000E+0    00.00000E+0    
-
-+1.000Th+4     +1.000Cl-      = ThCl+3
-      log_k       +1.70             #09RAN/FUG
-      -analytic 	17.00000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
-
-+1.000Th+4     +1.000F-       = ThF+3
-      log_k       +8.87             #09RAN/FUG
-      delta_h     -0.400    #kJ/mol 09RAN/FUG
-#     Enthalpy of formation: -1104.450 kJ/mol  
-      -analytic 	87.99923E-1    00.00000E+0    20.89346E+0    00.00000E+0    00.00000E+0    
-
-+1.000Th+4     +2.000F-       = ThF2+2
-      log_k       +15.63            #09RAN/FUG
-      delta_h     -3.300    #kJ/mol 09RAN/FUG
-#     Enthalpy of formation: -1442.700 kJ/mol  
-      -analytic 	15.05186E+0    00.00000E+0    17.23710E+1    00.00000E+0    00.00000E+0    
-
-+1.000Th+4     +3.000F-       = ThF3+
-      log_k       +20.67            #09RAN/FUG
-      -analytic 	20.67000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
-
-+1.000Th+4     +4.000F-       = ThF4
-      log_k       +25.58            #09RAN/FUG
-      -analytic 	25.58000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
-
-+1.000U+4      +1.000Acetate- = U(Acetate)+3
-      log_k       +5.64             #12GRI/GAR2
-      -analytic 	56.40000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
-
-+1.000U+4      +2.000Acetate- = U(Acetate)2+2
-      log_k       +9.81             #12GRI/GAR2
-      -analytic 	98.10000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
-
-+1.000U+4      +4.000CO3-2    = U(CO3)4-4
-      log_k       +35.12            #03GUI/FAN
-      -analytic 	35.12000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
-
-+1.000U+4      +5.000CO3-2    = U(CO3)5-6
-      log_k       +34.00            #03GUI/FAN
-      delta_h     -20.000   #kJ/mol 03GUI/FAN
-#     Enthalpy of formation: -3987.350 kJ/mol  
-      -analytic 	30.49615E+0    00.00000E+0    10.44673E+2    00.00000E+0    00.00000E+0    
-
-+1.000U+4      +1.000Edta-4   = U(Edta)
-      log_k       +29.50            #05HUM/AND
-      -analytic 	29.50000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
-
-+1.000U+4      +1.000NO3-     = U(NO3)+3
-      log_k       +1.47             #92GRE/FUG
-      -analytic 	14.70000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
-
-+1.000U+4      +2.000NO3-     = U(NO3)2+2
-      log_k       +2.30             #92GRE/FUG
-      -analytic 	23.00000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
-
-+1.000U+4      +1.000Nta-3    = U(Nta)+
-      log_k       +20.00            #95AKR/BOU
-      -analytic 	20.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
-
-+1.000U+4      -1.000H+       +1.000Edta-4   +1.000H2O      = U(OH)(Edta)-
-      log_k       +22.70            #23ROD/COL
-      -analytic 	22.70000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
-
-+1.000U+4      -1.000H+       +1.000H2O      = U(OH)+3
-      log_k       -0.54             #20GRE/GAO
-      delta_h     +46.910   #kJ/mol 
-#     Enthalpy of formation: -830.119  kJ/mol  
-      -analytic 	76.78279E-1    00.00000E+0    -24.50280E+2   00.00000E+0    00.00000E+0    
-
-+1.000U+4      -2.000H+       +2.000CO3-2    +2.000H2O      = U(OH)2(CO3)2-2
-      log_k       +14.36            #98RAI/HES
-      -analytic 	14.36000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
-
-+1.000U+4      -2.000H+       +1.000Edta-4   +2.000H2O      = U(OH)2(Edta)-2
-      log_k       +16.68            #23ROD/COL
-      -analytic 	16.68000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
-
-+1.000U+4      -2.000H+       +2.000H2O      = U(OH)2+2
-      log_k       -1.90             #20GRE/GAO
-      delta_h     +59.014   #kJ/mol 
-#     Enthalpy of formation: -1103.845 kJ/mol  
-      -analytic 	84.38809E-1    00.00000E+0    -30.82516E+2   00.00000E+0    00.00000E+0    
-
-+1.000U+4      -3.000H+       +1.000Edta-4   +3.000H2O      = U(OH)3(Edta)-3
-      log_k       +7.06             #23ROD/COL
-      -analytic 	70.60000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
-
-+1.000U+4      -3.000H+       +3.000H2O      = U(OH)3+
-      log_k       -5.20             #20GRE/GAO
-      delta_h     +89.407   #kJ/mol 
-#     Enthalpy of formation: -1359.281 kJ/mol  
-      -analytic 	10.46343E+0    00.00000E+0    -46.70053E+2   00.00000E+0    00.00000E+0    
-
-+1.000U+4      -4.000H+       +4.000H2O      = U(OH)4
-      log_k       -10.00            #03GUI/FAN
-      delta_h     +109.870  #kJ/mol 
-#     Enthalpy of formation: -1624.649 kJ/mol  
-      -analytic 	92.48398E-1    00.00000E+0    -57.38910E+2   00.00000E+0    00.00000E+0    
-
-+1.000U+4      -4.000H+       +1.000HGlu-    +4.000H2O      = U(OH)4(HGlu)-
-      log_k       -7.60             #Analogy with An(IV)-ISA
-      -analytic 	-76.00000E-1   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
-
-+1.000U+4      -4.000H+       +2.000HGlu-    +4.000H2O      = U(OH)4(HGlu)2-2
-      log_k       -5.40             #Analogy with An(IV)-ISA
-      -analytic 	-54.00000E-1   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
-
-+1.000U+4      -4.000H+       +1.000HIsa-    +4.000H2O      = U(OH)4(HIsa)-
-      log_k       -7.60             #19KOB/SAS
-      -analytic 	-76.00000E-1   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
-
-+1.000U+4      -4.000H+       +2.000HIsa-    +4.000H2O      = U(OH)4(HIsa)2-2
-      log_k       -5.40             #19KOB/SAS
-      -analytic 	-54.00000E-1   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
-
-+1.000U+4      +2.000Ox-2     = U(Ox)2
-      log_k       +18.63            #12GRI/GAR2
-      -analytic 	18.63000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
-
-+1.000U+4      +3.000Ox-2     = U(Ox)3-2
-      log_k       +24.19            #12GRI/GAR2
-      -analytic 	24.19000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
-
-+1.000U+4      +1.000SO4-2    = U(SO4)+2
-      log_k       +6.58             #92GRE/FUG
-      delta_h     +8.000    #kJ/mol 92GRE/FUG
-#     Enthalpy of formation: -1492.540 kJ/mol  
-      -analytic 	79.81540E-1    00.00000E+0    -41.78691E+1   00.00000E+0    00.00000E+0    
-
-+1.000U+4      +2.000SO4-2    = U(SO4)2
-      log_k       +10.51            #92GRE/FUG
-      delta_h     +32.700   #kJ/mol 92GRE/FUG
-#     Enthalpy of formation: -2377.180 kJ/mol  
-      -analytic 	16.23879E+0    00.00000E+0    -17.08040E+2   00.00000E+0    00.00000E+0    
-
-+1.000U+4      +1.000Br-      = UBr+3
-      log_k       +1.46             #92GRE/FUG
-      -analytic 	14.60000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
-
-+1.000U+4      +1.000Cl-      = UCl+3
-      log_k       +1.72             #92GRE/FUG
-      delta_h     -19.000   #kJ/mol 92GRE/FUG
-#     Enthalpy of formation: -777.280  kJ/mol  
-      -analytic 	-16.08657E-1   00.00000E+0    99.24391E+1    00.00000E+0    00.00000E+0    
-
-+1.000U+4      +1.000F-       = UF+3
-      log_k       +9.42             #03GUI/FAN
-      delta_h     -5.600    #kJ/mol 92GRE/FUG
-#     Enthalpy of formation: -932.150  kJ/mol  
-      -analytic 	84.38922E-1    00.00000E+0    29.25084E+1    00.00000E+0    00.00000E+0    
-
-+1.000U+4      +2.000F-       = UF2+2
-      log_k       +16.56            #03GUI/FAN
-      delta_h     -3.500    #kJ/mol 92GRE/FUG
-#     Enthalpy of formation: -1265.400 kJ/mol  
-      -analytic 	15.94683E+0    00.00000E+0    18.28177E+1    00.00000E+0    00.00000E+0    
-
-+1.000U+4      +3.000F-       = UF3+
-      log_k       +21.89            #03GUI/FAN
-      delta_h     +0.500    #kJ/mol 92GRE/FUG
-#     Enthalpy of formation: -1596.750 kJ/mol  
-      -analytic 	21.97760E+0    00.00000E+0    -26.11682E+0   00.00000E+0    00.00000E+0    
-
-+1.000U+4      +4.000F-       = UF4
-      log_k       +26.34            #03GUI/FAN
-      delta_h     -8.430    #kJ/mol 
-#     Enthalpy of formation: -1941.028 kJ/mol  
-      -analytic 	24.86313E+0    00.00000E+0    44.03296E+1    00.00000E+0    00.00000E+0    
-
-+1.000U+4      +5.000F-       = UF5-
-      log_k       +27.73            #03GUI/FAN
-      delta_h     -11.636   #kJ/mol 
-#     Enthalpy of formation: -2279.584 kJ/mol  
-      -analytic 	25.69146E+0    00.00000E+0    60.77906E+1    00.00000E+0    00.00000E+0    
-
-+1.000U+4      +6.000F-       = UF6-2
-      log_k       +29.80            #03GUI/FAN
-      -analytic 	29.80000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
-
-+1.000U+4      +1.000I-       = UI+3
-      log_k       +1.25             #92GRE/FUG
-      -analytic 	12.50000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
-
-+1.000UO2+2    +1.000Acetate- = UO2(Acetate)+
-      log_k       +3.02             #11RIC/GRI
-      delta_h     -15.894   #kJ/mol 
-#     Enthalpy of formation: -1520.904 kJ/mol  
-      -analytic 	23.54907E-2    00.00000E+0    83.02014E+1    00.00000E+0    00.00000E+0    
-
-+1.000UO2+2    +2.000Acetate- = UO2(Acetate)2
-      log_k       +5.20             #11RIC/GRI
-      delta_h     -34.940   #kJ/mol 
-#     Enthalpy of formation: -2025.960 kJ/mol  
-      -analytic 	-92.12252E-2   00.00000E+0    18.25043E+2    00.00000E+0    00.00000E+0    
-
-+1.000UO2+2    +3.000Acetate- = UO2(Acetate)3-
-      log_k       +7.03             #11RIC/GRI
-      delta_h     -65.460   #kJ/mol 
-#     Enthalpy of formation: -2542.491 kJ/mol  
-      -analytic 	-44.38100E-1   00.00000E+0    34.19214E+2    00.00000E+0    00.00000E+0    
-
-+1.000UO2+2    +1.000Cit-3    = UO2(Cit)-
-      log_k       +8.96             #05HUM/AND
-      -analytic 	89.60000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
-
-+1.000UO2+2    +1.000CO3-2    = UO2(CO3)
-      log_k       +9.94             #03GUI/FAN
-      delta_h     +5.000    #kJ/mol 92GRE/FUG
-#     Enthalpy of formation: -1689.230 kJ/mol  
-      -analytic 	10.81596E+0    00.00000E+0    -26.11682E+1   00.00000E+0    00.00000E+0    
-
-+1.000UO2+2    +2.000CO3-2    = UO2(CO3)2-2
-      log_k       +16.61            #03GUI/FAN
-      delta_h     +18.500   #kJ/mol 92GRE/FUG
-#     Enthalpy of formation: -2350.960 kJ/mol  
-      -analytic 	19.85106E+0    00.00000E+0    -96.63223E+1   00.00000E+0    00.00000E+0    
-
-+1.000UO2+2    +3.000CO3-2    = UO2(CO3)3-4
-      log_k       +21.84            #03GUI/FAN
-      delta_h     -39.200   #kJ/mol 03GUI/FAN
-#     Enthalpy of formation: -3083.890 kJ/mol  
-      -analytic 	14.97245E+0    00.00000E+0    20.47559E+2    00.00000E+0    00.00000E+0    
-
-+1.000UO2+     +3.000CO3-2    = UO2(CO3)3-5
-      log_k       +6.95             #03GUI/FAN
-      -analytic 	69.50000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
-
-+1.000UO2+2    +1.000Edta-4   = UO2(Edta)-2
-      log_k       +13.70            #05HUM/AND
-      -analytic 	13.70000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
-
-+1.000UO2+2    +2.000H+       +1.000AsO4-3   = UO2(H2AsO4)+
-      log_k       +21.96            #03GUI/FAN
-      -analytic 	21.96000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
-
-+1.000UO2+2    +4.000H+       +2.000AsO4-3   = UO2(H2AsO4)2
-      log_k       +41.53            #03GUI/FAN
-      -analytic 	41.53000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
-
-+1.000UO2+2    +1.000H+       +2.000H2(PO4)- = UO2(H2PO4)(H3PO4)+
-      log_k       +5.93             #92GRE/FUG
-      -analytic 	59.30000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
-
-+1.000UO2+2    +1.000H2(PO4)- = UO2(H2PO4)+
-      log_k       +3.26             #92GRE/FUG
-      delta_h     -15.340   #kJ/mol 
-#     Enthalpy of formation: -2336.940 kJ/mol  
-      -analytic 	57.25474E-2    00.00000E+0    80.12640E+1    00.00000E+0    00.00000E+0    
-
-+1.000UO2+2    +2.000H2(PO4)- = UO2(H2PO4)2
-      log_k       +4.92             #92GRE/FUG
-      delta_h     -51.871   #kJ/mol 
-#     Enthalpy of formation: -3676.070 kJ/mol  
-      -analytic 	-41.67409E-1   00.00000E+0    27.09411E+2    00.00000E+0    00.00000E+0    
-
-+1.000UO2+2    +1.000H+       +1.000H2(PO4)- = UO2(H3PO4)+2
-      log_k       +2.90             #92GRE/FUG
-      -analytic 	29.00000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
-
-+1.000UO2+2    +1.000H+       +1.000AsO4-3   = UO2(HAsO4)
-      log_k       +18.76            #03GUI/FAN
-      -analytic 	18.76000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
-
-+1.000UO2+2    +1.000H+       +1.000Cit-3    = UO2(HCit)
-      log_k       +11.36            #05HUM/AND
-      -analytic 	11.36000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
-
-+1.000UO2+2    +1.000H+       +1.000Edta-4   = UO2(HEdta)-
-      log_k       +19.61            #05HUM/AND
-      -analytic 	19.61000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
-
-+1.000UO2+2    +1.000HGlu-    = UO2(HGlu)+
-      log_k       +2.59             #09ZHA/HEL
-      -analytic 	25.90000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
-
-+1.000UO2+2    +1.000HIsa-    = UO2(HIsa)+
-      log_k       +3.70             #04RAO/GAR
-      -analytic 	37.00000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
-
-+1.000UO2+2    +2.000HIsa-    = UO2(HIsa)2
-      log_k       +6.60             #04RAO/GAR
-      -analytic 	66.00000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
-
-+1.000UO2+2    +3.000HIsa-    = UO2(HIsa)3-
-      log_k       +8.50             #04RAO/GAR
-      -analytic 	85.00000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
-
-+1.000UO2+2    +1.000H+       +1.000Nta-3    = UO2(HNta)
-      log_k       +14.50            #06DES/GIA
-      -analytic 	14.50000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
-
-+1.000UO2+2    -1.000H+       +1.000H2(PO4)- = UO2(HPO4)
-      log_k       +0.03             #92GRE/FUG
-      delta_h     +2.783    #kJ/mol 
-#     Enthalpy of formation: -2318.816 kJ/mol  
-      -analytic 	51.75607E-2    00.00000E+0    -14.53662E+1   00.00000E+0    00.00000E+0    
-
-+1.000UO2+2    +2.000H+       +2.000SeO3-2   = UO2(HSeO3)2
-      log_k       +22.23            #20GRE/GAO
-      -analytic 	22.23000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
-
-+1.000UO2+2    -12.000H+      -12.000e-      +2.000I-       +6.000H2O      = UO2(IO3)2
-      log_k       -219.54           #92GRE/FUG
-      -analytic 	-21.95400E+1   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
-
-+1.000UO2+2    +1.000NO3-     = UO2(NO3)+
-      log_k       -0.19             #20GRE/GAO
-      delta_h     +20.900   #kJ/mol 20GRE/GAO
-#     Enthalpy of formation: -1204.950 kJ/mol  
-      -analytic 	34.71523E-1    00.00000E+0    -10.91683E+2   00.00000E+0    00.00000E+0    
-
-+1.000UO2+2    +1.000Nta-3    = UO2(Nta)-
-      log_k       +10.15            #06DES/GIA
-      -analytic 	10.15000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
-
-+1.000UO2+2    -1.000H+       +1.000HGlu-    +1.000H2O      = UO2(OH)(HGlu)
-      log_k       +0.20             #09ZHA/HEL
-      -analytic 	20.00000E-2    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
-
-+1.000UO2+2    -1.000H+       +1.000Ox-2     +1.000H2O      = UO2(OH)(Ox)-
-      log_k       +0.63             #56GRI/PTI
-      -analytic 	63.00000E-2    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
-
-+1.000UO2+2    -1.000H+       +1.000H2O      = UO2(OH)+
-      log_k       -5.25             #03GUI/FAN
-      delta_h     +43.300   #kJ/mol 20GRE/GAO
-#     Enthalpy of formation: -1261.530 kJ/mol  
-      -analytic 	23.35834E-1    00.00000E+0    -22.61717E+2   00.00000E+0    00.00000E+0    
-
-+1.000UO2+2    -2.000H+       +2.000H2O      = UO2(OH)2
-      log_k       -12.15            #03GUI/FAN
-      delta_h     +76.821   #kJ/mol 
-#     Enthalpy of formation: -1513.839 kJ/mol  
-      -analytic 	13.08461E-1    00.00000E+0    -40.12640E+2   00.00000E+0    00.00000E+0    
-
-+1.000UO2+2    -3.000H+       +3.000H2O      = UO2(OH)3-
-      log_k       -20.25            #03GUI/FAN
-      delta_h     +113.757  #kJ/mol 
-#     Enthalpy of formation: -1762.732 kJ/mol  
-      -analytic 	-32.06291E-2   00.00000E+0    -59.41942E+2   00.00000E+0    00.00000E+0    
-
-+1.000UO2+2    -3.000H+       +2.000HIsa-    +3.000H2O      = UO2(OH)3(HIsa)2-3
-      log_k       -14.50            #19KOB/SAS
-      -analytic 	-14.50000E+0   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
-
-+1.000UO2+2    -4.000H+       +4.000H2O      = UO2(OH)4-2
-      log_k       -32.40            #03GUI/FAN
-      delta_h     +164.152  #kJ/mol 
-#     Enthalpy of formation: -1998.167 kJ/mol  
-      -analytic 	-36.41804E-1   00.00000E+0    -85.74256E+2   00.00000E+0    00.00000E+0    
-
-+1.000UO2+2    +1.000Ox-2     = UO2(Ox)
-      log_k       +7.13             #05HUM/AND
-      delta_h     +25.360   #kJ/mol 
+      -analytic 12.78788E+0 00E+0 -11.20412E+2 00E+0 00E+0
+
+Sr+2 + Cit-3 = Sr(Cit)-
+      log_k 4.24 #95AKR/BOU
+      -analytic 42.4E-1 00E+0 00E+0 00E+0 00E+0
+
+Sr+2 - H+ + 2 Cit-3 + H2O = Sr(Cit)2(OH)-5
+      log_k -1.78 #95AKR/BOU
+      -analytic -17.8E-1 00E+0 00E+0 00E+0 00E+0
+
+Sr+2 + 2 Cit-3 = Sr(Cit)2-4
+      log_k 4.84 #95AKR/BOU
+      -analytic 48.4E-1 00E+0 00E+0 00E+0 00E+0
+
+Sr+2 + CO3-2 = Sr(CO3)
+      log_k 2.81 #84BUS/PLU
+      delta_h 21.796 #kJ/mol
+#     Enthalpy of formation: -1204.335 kJ/mol
+      -analytic 66.28495E-1 00E+0 -11.38484E+2 00E+0 00E+0
+
+Sr+2 + Edta-4 = Sr(Edta)-2
+      log_k 10.3 #95AKR/BOU
+      -analytic 10.3E+0 00E+0 00E+0 00E+0 00E+0
+
+Sr+2 + 2 H+ + Cit-3 = Sr(H2Cit)+
+      log_k 12.46 #95AKR/BOU
+      -analytic 12.46E+0 00E+0 00E+0 00E+0 00E+0
+
+Sr+2 + H2(PO4)- = Sr(H2PO4)+
+      log_k 0.83 #97MAR/SMI; Uncertainty to include available data.
+      -analytic 83E-2 00E+0 00E+0 00E+0 00E+0
+
+Sr+2 + H+ + Cit-3 = Sr(HCit)
+      log_k 9 #95AKR/BOU
+      -analytic 90E-1 00E+0 00E+0 00E+0 00E+0
+
+Sr+2 + H+ + CO3-2 = Sr(HCO3)+
+      log_k 11.51 #84BUS/PLUS
+      delta_h 10.597 #kJ/mol
+#     Enthalpy of formation: -1215.533 kJ/mol
+      -analytic 13.36651E+0 00E+0 -55.35199E+1 00E+0 00E+0
+
+Sr+2 + H+ + Edta-4 = Sr(HEdta)-
+      log_k 14.7 #95AKR/BOU
+      -analytic 14.7E+0 00E+0 00E+0 00E+0 00E+0
+
+Sr+2 + H+ + Ox-2 = Sr(HOx)+
+      log_k 5.8 #95AKR/BOU
+      -analytic 58E-1 00E+0 00E+0 00E+0 00E+0
+
+Sr+2 + 2 H+ + 2 Ox-2 = Sr(HOx)2
+      log_k 10.8 #95AKR/BOU
+      -analytic 10.8E+0 00E+0 00E+0 00E+0 00E+0
+
+Sr+2 - H+ + H2(PO4)- = Sr(HPO4)
+      log_k -4.7 #97MAR/SMI; Uncertainty to include available data.
+      -analytic -47E-1 00E+0 00E+0 00E+0 00E+0
+
+Sr+2 + IO3- = Sr(IO3)+
+      log_k 0.33 #estimation NEA87 01/02/95
+      -analytic 33E-2 00E+0 00E+0 00E+0 00E+0
+
+Sr+2 + 2 IO3- = Sr(IO3)2
+      log_k -0.55 #estimation NEA87 01/02/95
+      -analytic -55E-2 00E+0 00E+0 00E+0 00E+0
+
+Sr+2 + NH3 = Sr(NH3)+2
+      log_k -0.55 #estimation NEA87 08/02/95
+      -analytic -55E-2 00E+0 00E+0 00E+0 00E+0
+
+Sr+2 + NO3- = Sr(NO3)+
+      log_k 0.6 #96FAL/REA
+      -analytic 60E-2 00E+0 00E+0 00E+0 00E+0
+
+Sr+2 + 2 NO3- = Sr(NO3)2
+      log_k 0.31 #96FAL/REA
+      -analytic 31E-2 00E+0 00E+0 00E+0 00E+0
+
+Sr+2 + Nta-3 = Sr(Nta)-
+      log_k 6.25 #95AKR/BOU
+      -analytic 62.5E-1 00E+0 00E+0 00E+0 00E+0
+
+Sr+2 - H+ + H2O = Sr(OH)+
+      log_k -13.29 #76BAE/MES
+      delta_h 82.608 #kJ/mol
+#     Enthalpy of formation: -754.122  kJ/mol
+      -analytic 11.823E-1 00E+0 -43.14916E+2 00E+0 00E+0
+
+Sr+2 + Ox-2 = Sr(Ox)
+      log_k 2.54 #95AKR/BOU
+      -analytic 25.4E-1 00E+0 00E+0 00E+0 00E+0
+
+Sr+2 + 2 Ox-2 = Sr(Ox)2-2
+      log_k 3 #95AKR/BOU
+      -analytic 30E-1 00E+0 00E+0 00E+0 00E+0
+
+Sr+2 - 2 H+ + H2(PO4)- = Sr(PO4)-
+      log_k -13.56 #96BOU1
+      -analytic -13.56E+0 00E+0 00E+0 00E+0 00E+0
+
+Sr+2 + Pyrophos-4 = Sr(Pyrophos)-2
+      log_k 5.4 #76SMI/MAR
+      -analytic 54E-1 00E+0 00E+0 00E+0 00E+0
+
+Sr+2 + S2O3-2 = Sr(S2O3)
+      log_k 2.04 #76SMI/MAR
+      -analytic 20.4E-1 00E+0 00E+0 00E+0 00E+0
+
+Sr+2 + SO4-2 = Sr(SO4)
+      log_k 2.3 #06BLA/IGN
+      delta_h 7.029 #kJ/mol 06BLA/IGN
+#     Enthalpy of formation: -1453.211 kJ/mol
+      -analytic 35.31428E-1 00E+0 -36.71502E+1 00E+0 00E+0
+
+2 Sr+2 - H+ + Cit-3 + H2O = Sr2(Cit)(OH)
+      log_k 0.38 #95AKR/BOU
+      -analytic 38E-2 00E+0 00E+0 00E+0 00E+0
+
+2 Sr+2 + UO2+2 + 3 CO3-2 = Sr2UO2(CO3)3
+      log_k 29.7 #20GRE/GAO
+      -analytic 29.7E+0 00E+0 00E+0 00E+0 00E+0
+
+Sr+2 + B(OH)4- = SrB(OH)4+
+      log_k 1.55 #80BAS
+      -analytic 15.5E-1 00E+0 00E+0 00E+0 00E+0
+
+Sr+2 + Cl- = SrCl+
+      log_k 0.23 #96BOU1
+      delta_h 4.926 #kJ/mol
+#     Enthalpy of formation: -713.054  kJ/mol
+      -analytic 10.92998E-1 00E+0 -25.73029E+1 00E+0 00E+0
+
+Sr+2 + F- = SrF+
+      log_k 0.3 #96BOU
+      delta_h 16.74 #kJ/mol 96BOU
+#     Enthalpy of formation: -869.510  kJ/mol
+      -analytic 32.32722E-1 00E+0 -87.43911E+1 00E+0 00E+0
+
+Sr+2 + 2 F- = SrF2
+      log_k 2.02 #96FAL/REA
+      -analytic 20.2E-1 00E+0 00E+0 00E+0 00E+0
+
+Sr+2 + I- = SrI+
+      log_k 0.14 #estimation NEA87 01/02/95
+      -analytic 14E-2 00E+0 00E+0 00E+0 00E+0
+
+Sr+2 + 2 I- = SrI2
+      log_k -0.04 #estimation NEA87 01/02/95
+      -analytic -40E-3 00E+0 00E+0 00E+0 00E+0
+
+Sr+2 + UO2+2 + 3 CO3-2 = SrUO2(CO3)3-2
+      log_k 25.9 #20GRE/GAO
+      -analytic 25.9E+0 00E+0 00E+0 00E+0 00E+0
+
+2 TcO(OH)2 + 2 H+ - 2 H2O = Tc2O2(OH)2+2
+      log_k 12.99 #20GRE/GAO
+      -analytic 12.99E+0 00E+0 00E+0 00E+0 00E+0
+
+TcO(OH)2 + 2 H+ + CO3-2 - H2O = TcCO3(OH)2
+      log_k 19.25 #99RAR/RAN
+      -analytic 19.25E+0 00E+0 00E+0 00E+0 00E+0
+
+TcO(OH)2 + H+ + CO3-2 = TcCO3(OH)3-
+      log_k 10.95 #99RAR/RAN
+      -analytic 10.95E+0 00E+0 00E+0 00E+0 00E+0
+
+TcO(OH)2 + H+ - H2O + Acetate- = TcO(OH)(Acetate)
+      log_k 5.55 #11RIC/GRI
+      -analytic 55.5E-1 00E+0 00E+0 00E+0 00E+0
+
+TcO(OH)2 + H+ + Nta-3 - H2O = TcO(OH)(Nta)-2
+      log_k 13.3 #95AKR/BOU
+      -analytic 13.3E+0 00E+0 00E+0 00E+0 00E+0
+
+TcO(OH)2 + H+ + 2 Nta-3 - H2O = TcO(OH)(Nta)2-5
+      log_k 11.7 #95AKR/BOU
+      -analytic 11.7E+0 00E+0 00E+0 00E+0 00E+0
+
+TcO(OH)2 + Cit-3 = TcO(OH)2Cit-3
+      log_k 2.8 #13WAL/KAR
+      -analytic 28E-1 00E+0 00E+0 00E+0 00E+0
+
+TcO(OH)2 - H+ + H2O = TcO(OH)3-
+      log_k -10.92 #20GRE/GAO
+      delta_h 39.03 #kJ/mol 97NGU/LAN
+#     Enthalpy of formation: -996.043  kJ/mol
+      -analytic -40.82238E-1 00E+0 -20.38679E+2 00E+0 00E+0
+
+TcO(OH)2 + 2 H+ + Ox-2 - 2 H2O = TcO(Ox)
+      log_k 9.8 #06XIA/HES
+      -analytic 98E-1 00E+0 00E+0 00E+0 00E+0
+
+TcO(OH)2 + 2 H+ + 2 Ox-2 - 2 H2O = TcO(Ox)2-2
+      log_k 13.66 #06XIA/HES
+      -analytic 13.66E+0 00E+0 00E+0 00E+0 00E+0
+
+Th+4 + Acetate- = Th(Acetate)+3
+      log_k 5.24 #11RIC/GRI
+      -analytic 52.4E-1 00E+0 00E+0 00E+0 00E+0
+
+Th+4 + 2 Acetate- = Th(Acetate)2+2
+      log_k 9.44 #11RIC/GRI
+      -analytic 94.4E-1 00E+0 00E+0 00E+0 00E+0
+
+Th+4 + 3 Acetate- = Th(Acetate)3+
+      log_k 12.56 #11RIC/GRI
+      -analytic 12.56E+0 00E+0 00E+0 00E+0 00E+0
+
+Th+4 + 4 Acetate- = Th(Acetate)4
+      log_k 14.38 #11RIC/GRI
+      -analytic 14.38E+0 00E+0 00E+0 00E+0 00E+0
+
+Th+4 + 5 Acetate- = Th(Acetate)5-
+      log_k 15.37 #11RIC/GRI
+      -analytic 15.37E+0 00E+0 00E+0 00E+0 00E+0
+
+Th+4 + Cit-3 = Th(Cit)+
+      log_k 14.13 #87RAY/DUF
+      -analytic 14.13E+0 00E+0 00E+0 00E+0 00E+0
+
+Th+4 + 2 Cit-3 = Th(Cit)2-2
+      log_k 24.29 #87RAY/DUF
+      -analytic 24.29E+0 00E+0 00E+0 00E+0 00E+0
+
+Th+4 + 5 CO3-2 = Th(CO3)5-6
+      log_k 31 #09RAN/FUG
+      -analytic 31E+0 00E+0 00E+0 00E+0 00E+0
+
+Th+4 + Edta-4 = Th(Edta)
+      log_k 26.95 #95AKR/BOU
+      -analytic 26.95E+0 00E+0 00E+0 00E+0 00E+0
+
+Th+4 + H2(PO4)- = Th(H2PO4)+3
+      log_k 5.59 #09RAN/FUG
+      -analytic 55.9E-1 00E+0 00E+0 00E+0 00E+0
+
+Th+4 + 2 H2(PO4)- = Th(H2PO4)2+2
+      log_k 10.48 #09RAN/FUG
+      -analytic 10.48E+0 00E+0 00E+0 00E+0 00E+0
+
+Th+4 + H+ + 2 H2(PO4)- = Th(H3PO4)(H2PO4)+3
+      log_k 9.7 #09RAN/FUG
+      -analytic 97E-1 00E+0 00E+0 00E+0 00E+0
+
+Th+4 + H+ + H2(PO4)- = Th(H3PO4)+4
+      log_k 4.03 #09RAN/FUG
+      -analytic 40.3E-1 00E+0 00E+0 00E+0 00E+0
+
+Th+4 + H+ + Edta-4 = Th(HEdta)+
+      log_k 28.7 #95AKR/BOU
+      -analytic 28.7E+0 00E+0 00E+0 00E+0 00E+0
+
+Th+4 + H+ + Ox-2 = Th(HOx)+3
+      log_k 11 #95AKR/BOU
+      -analytic 11E+0 00E+0 00E+0 00E+0 00E+0
+
+Th+4 + 2 H+ + 2 Ox-2 = Th(HOx)2+2
+      log_k 18.13 #95AKR/BOU
+      -analytic 18.13E+0 00E+0 00E+0 00E+0 00E+0
+
+Th+4 + 4 H+ + 4 Ox-2 = Th(HOx)4
+      log_k 24.3 #95AKR/BOU
+      -analytic 24.3E+0 00E+0 00E+0 00E+0 00E+0
+
+Th+4 + Malonate-2 = Th(Malonate)+2
+      log_k 9.32 #13GRI/CAM
+      -analytic 93.2E-1 00E+0 00E+0 00E+0 00E+0
+
+Th+4 + 2 Malonate-2 = Th(Malonate)2
+      log_k 16.07 #13GRI/CAM
+      -analytic 16.07E+0 00E+0 00E+0 00E+0 00E+0
+
+Th+4 + 3 Malonate-2 = Th(Malonate)3-2
+      log_k 19.63 #13GRI/CAM
+      -analytic 19.63E+0 00E+0 00E+0 00E+0 00E+0
+
+Th+4 + NO3- = Th(NO3)+3
+      log_k 1.3 #09RAN/FUG
+      -analytic 13E-1 00E+0 00E+0 00E+0 00E+0
+
+Th+4 + 2 NO3- = Th(NO3)2+2
+      log_k 2.3 #09RAN/FUG
+      -analytic 23E-1 00E+0 00E+0 00E+0 00E+0
+
+Th+4 + Nta-3 = Th(Nta)+
+      log_k 19.73 #16BON/AUP
+      -analytic 19.73E+0 00E+0 00E+0 00E+0 00E+0
+
+Th+4 - H+ + 4 CO3-2 + H2O = Th(OH)(CO3)4-5
+      log_k 21.6 #09RAN/FUG
+      -analytic 21.6E+0 00E+0 00E+0 00E+0 00E+0
+
+Th+4 - H+ + Edta-4 + H2O = Th(OH)(Edta)-
+      log_k 19.5 #95AKR/BOU
+      -analytic 19.5E+0 00E+0 00E+0 00E+0 00E+0
+
+Th+4 - H+ + H2O = Th(OH)+3
+      log_k -2.5 #09RAN/FUG
+      delta_h 44.2 #kJ/mol 09RAN/FUG
+#     Enthalpy of formation: -1010.330 kJ/mol
+      -analytic 52.43508E-1 00E+0 -23.08727E+2 00E+0 00E+0
+
+Th+4 - 2 H+ + CO3-2 + 2 H2O = Th(OH)2(CO3)
+      log_k 2.5 #09RAN/FUG
+      -analytic 25E-1 00E+0 00E+0 00E+0 00E+0
+
+Th+4 - 2 H+ + 2 CO3-2 + 2 H2O = Th(OH)2(CO3)2-2
+      log_k 8.8 #09RAN/FUG
+      -analytic 88E-1 00E+0 00E+0 00E+0 00E+0
+
+Th+4 - 2 H+ + 2 H2O = Th(OH)2+2
+      log_k -6.2 #09RAN/FUG
+      delta_h 85.7 #kJ/mol 09RAN/FUG
+#     Enthalpy of formation: -1254.660 kJ/mol
+      -analytic 88.13996E-1 00E+0 -44.76423E+2 00E+0 00E+0
+
+Th+4 - 2 H+ + Edta-4 + 2 H2O = Th(OH)2Edta-2
+      log_k 11.5 #03XIA/FEL
+      -analytic 11.5E+0 00E+0 00E+0 00E+0 00E+0
+
+Th+4 - 3 H+ + CO3-2 + 3 H2O = Th(OH)3(CO3)-
+      log_k -3.7 #09RAN/FUG
+      -analytic -37E-1 00E+0 00E+0 00E+0 00E+0
+
+Th+4 - 3 H+ + 2 HGlu- + 3 H2O = Th(OH)3(HGlu)2-
+      log_k -4.9 #Analogy with An(IV)-ISA
+      -analytic -49E-1 00E+0 00E+0 00E+0 00E+0
+
+Th+4 - 3 H+ + 2 HIsa- + 3 H2O = Th(OH)3(HIsa)2-
+      log_k -4.9 #09RAI/YUI
+      -analytic -49E-1 00E+0 00E+0 00E+0 00E+0
+
+Th+4 - 3 H+ + 3 H2O = Th(OH)3+
+      log_k -11 #10GRI/RIB
+      delta_h 125.623 #kJ/mol
+#     Enthalpy of formation: -1500.566 kJ/mol
+      -analytic 11.0082E+0 00E+0 -65.61746E+2 00E+0 00E+0
+
+Th+4 - 3 H+ + Edta-4 + 3 H2O = Th(OH)3Edta-3
+      log_k -4 #03XIA/FEL
+      -analytic -40E-1 00E+0 00E+0 00E+0 00E+0
+
+Th+4 - 4 H+ + 4 H2O = Th(OH)4
+      log_k -17.4 #09RAN/FUG
+      delta_h 152.688 #kJ/mol
+#     Enthalpy of formation: -1759.331 kJ/mol
+      -analytic 93.49789E-1 00E+0 -79.7545E+2 00E+0 00E+0
+
+Th+4 - 4 H+ + CO3-2 + 4 H2O = Th(OH)4(CO3)-2
+      log_k -15.6 #09RAN/FUG
+      -analytic -15.6E+0 00E+0 00E+0 00E+0 00E+0
+
+Th+4 - 4 H+ + HGlu- + 4 H2O = Th(OH)4(HGlu)-
+      log_k -14.7 #Analogy with An(IV)-ISA
+      -analytic -14.7E+0 00E+0 00E+0 00E+0 00E+0
+
+Th+4 - 4 H+ + 2 HGlu- + 4 H2O = Th(OH)4(HGlu)2-2
+      log_k -12.5 #Analogy with An(IV)-ISA
+      -analytic -12.5E+0 00E+0 00E+0 00E+0 00E+0
+
+Th+4 - 4 H+ + HIsa- + 4 H2O = Th(OH)4(HIsa)-
+      log_k -14.7 #Reevaluated from 09RAI/YUI
+      -analytic -14.7E+0 00E+0 00E+0 00E+0 00E+0
+
+Th+4 - 4 H+ + 2 HIsa- + 4 H2O = Th(OH)4(HIsa)2-2
+      log_k -12.5 #Reevaluated from 09RAI/YUI
+      -analytic -12.5E+0 00E+0 00E+0 00E+0 00E+0
+
+Th+4 + Ox-2 = Th(Ox)+2
+      log_k 9.7 #08SAS/TAK; 09KOB/SAS
+      -analytic 97E-1 00E+0 00E+0 00E+0 00E+0
+
+Th+4 + 2 Ox-2 = Th(Ox)2
+      log_k 16 #08SAS/TAK; 09KOB/SAS
+      -analytic 16E+0 00E+0 00E+0 00E+0 00E+0
+
+Th+4 + 3 Ox-2 = Th(Ox)3-2
+      log_k 22.2 #08SAS/TAK; 09KOB/SAS
+      -analytic 22.2E+0 00E+0 00E+0 00E+0 00E+0
+
+Th+4 + SO4-2 = Th(SO4)+2
+      log_k 6.17 #09RAN/FUG
+      delta_h 20.92 #kJ/mol 09RAN/FUG
+#     Enthalpy of formation: -1657.120 kJ/mol
+      -analytic 98.35027E-1 00E+0 -10.92728E+2 00E+0 00E+0
+
+Th+4 + 2 SO4-2 = Th(SO4)2
+      log_k 9.69 #09RAN/FUG
+      delta_h 40.38 #kJ/mol 09RAN/FUG
+#     Enthalpy of formation: -2547.000 kJ/mol
+      -analytic 16.76427E+0 00E+0 -21.09194E+2 00E+0 00E+0
+
+Th+4 + 3 SO4-2 = Th(SO4)3-2
+      log_k 10.75 #09RAN/FUG
+      -analytic 10.75E+0 00E+0 00E+0 00E+0 00E+0
+
+Th+4 + Succinat-2 = Th(Succinat)+2
+      log_k 8.49 #13GRI/CAM
+      -analytic 84.9E-1 00E+0 00E+0 00E+0 00E+0
+
+Th+4 + 2 Succinat-2 = Th(Succinat)2
+      log_k 12.92 #13GRI/CAM
+      -analytic 12.92E+0 00E+0 00E+0 00E+0 00E+0
+
+Th+4 + 3 Succinat-2 = Th(Succinat)3-2
+      log_k 16.62 #13GRI/CAM
+      -analytic 16.62E+0 00E+0 00E+0 00E+0 00E+0
+
+2 Th+4 - 2 H+ + 2 H2O = Th2(OH)2+6
+      log_k -5.9 #09RAN/FUG
+      delta_h 58.3 #kJ/mol 09RAN/FUG
+#     Enthalpy of formation: -2050.760 kJ/mol
+      -analytic 43.13722E-1 00E+0 -30.45221E+2 00E+0 00E+0
+
+2 Th+4 - 3 H+ + 3 H2O = Th2(OH)3+5
+      log_k -6.8 #09RAN/FUG
+      -analytic -68E-1 00E+0 00E+0 00E+0 00E+0
+
+4 Th+4 - 12 H+ + 12 H2O = Th4(OH)12+4
+      log_k -26.6 #09RAN/FUG
+      -analytic -26.6E+0 00E+0 00E+0 00E+0 00E+0
+
+4 Th+4 - 8 H+ + 8 H2O = Th4(OH)8+8
+      log_k -20.4 #09RAN/FUG
+      delta_h 243 #kJ/mol 09RAN/FUG
+#     Enthalpy of formation: -5118.440 kJ/mol
+      -analytic 22.17177E+0 00E+0 -12.69277E+3 00E+0 00E+0
+
+6 Th+4 - 14 H+ + 14 H2O = Th6(OH)14+10
+      log_k -36.8 #09RAN/FUG
+      -analytic -36.8E+0 00E+0 00E+0 00E+0 00E+0
+
+6 Th+4 - 15 H+ + 15 H2O = Th6(OH)15+9
+      log_k -36.8 #09RAN/FUG
+      delta_h 472.8 #kJ/mol 09RAN/FUG
+#     Enthalpy of formation: -8426.850 kJ/mol
+      -analytic 46.031E+0 00E+0 -24.69606E+3 00E+0 00E+0
+
+Th+4 + Cl- = ThCl+3
+      log_k 1.7 #09RAN/FUG
+      -analytic 17E-1 00E+0 00E+0 00E+0 00E+0
+
+Th+4 + F- = ThF+3
+      log_k 8.87 #09RAN/FUG
+      delta_h -0.4 #kJ/mol 09RAN/FUG
+#     Enthalpy of formation: -1104.450 kJ/mol
+      -analytic 87.99923E-1 00E+0 20.89346E+0 00E+0 00E+0
+
+Th+4 + 2 F- = ThF2+2
+      log_k 15.63 #09RAN/FUG
+      delta_h -3.3 #kJ/mol 09RAN/FUG
+#     Enthalpy of formation: -1442.700 kJ/mol
+      -analytic 15.05186E+0 00E+0 17.2371E+1 00E+0 00E+0
+
+Th+4 + 3 F- = ThF3+
+      log_k 20.67 #09RAN/FUG
+      -analytic 20.67E+0 00E+0 00E+0 00E+0 00E+0
+
+Th+4 + 4 F- = ThF4
+      log_k 25.58 #09RAN/FUG
+      -analytic 25.58E+0 00E+0 00E+0 00E+0 00E+0
+
+U+4 + Acetate- = U(Acetate)+3
+      log_k 5.64 #12GRI/GAR2
+      -analytic 56.4E-1 00E+0 00E+0 00E+0 00E+0
+
+U+4 + 2 Acetate- = U(Acetate)2+2
+      log_k 9.81 #12GRI/GAR2
+      -analytic 98.1E-1 00E+0 00E+0 00E+0 00E+0
+
+U+4 + 4 CO3-2 = U(CO3)4-4
+      log_k 35.12 #03GUI/FAN
+      -analytic 35.12E+0 00E+0 00E+0 00E+0 00E+0
+
+U+4 + 5 CO3-2 = U(CO3)5-6
+      log_k 34 #03GUI/FAN
+      delta_h -20 #kJ/mol 03GUI/FAN
+#     Enthalpy of formation: -3987.350 kJ/mol
+      -analytic 30.49615E+0 00E+0 10.44673E+2 00E+0 00E+0
+
+U+4 + Edta-4 = U(Edta)
+      log_k 29.5 #05HUM/AND
+      -analytic 29.5E+0 00E+0 00E+0 00E+0 00E+0
+
+U+4 + NO3- = U(NO3)+3
+      log_k 1.47 #92GRE/FUG
+      -analytic 14.7E-1 00E+0 00E+0 00E+0 00E+0
+
+U+4 + 2 NO3- = U(NO3)2+2
+      log_k 2.3 #92GRE/FUG
+      -analytic 23E-1 00E+0 00E+0 00E+0 00E+0
+
+U+4 + Nta-3 = U(Nta)+
+      log_k 20 #95AKR/BOU
+      -analytic 20E+0 00E+0 00E+0 00E+0 00E+0
+
+U+4 - H+ + Edta-4 + H2O = U(OH)(Edta)-
+      log_k 22.7 #23ROD/COL
+      -analytic 22.7E+0 00E+0 00E+0 00E+0 00E+0
+
+U+4 - H+ + H2O = U(OH)+3
+      log_k -0.54 #20GRE/GAO
+      delta_h 46.91 #kJ/mol
+#     Enthalpy of formation: -830.119  kJ/mol
+      -analytic 76.78279E-1 00E+0 -24.5028E+2 00E+0 00E+0
+
+U+4 - 2 H+ + 2 CO3-2 + 2 H2O = U(OH)2(CO3)2-2
+      log_k 14.36 #98RAI/HES
+      -analytic 14.36E+0 00E+0 00E+0 00E+0 00E+0
+
+U+4 - 2 H+ + Edta-4 + 2 H2O = U(OH)2(Edta)-2
+      log_k 16.68 #23ROD/COL
+      -analytic 16.68E+0 00E+0 00E+0 00E+0 00E+0
+
+U+4 - 2 H+ + 2 H2O = U(OH)2+2
+      log_k -1.9 #20GRE/GAO
+      delta_h 59.014 #kJ/mol
+#     Enthalpy of formation: -1103.845 kJ/mol
+      -analytic 84.38809E-1 00E+0 -30.82516E+2 00E+0 00E+0
+
+U+4 - 3 H+ + Edta-4 + 3 H2O = U(OH)3(Edta)-3
+      log_k 7.06 #23ROD/COL
+      -analytic 70.6E-1 00E+0 00E+0 00E+0 00E+0
+
+U+4 - 3 H+ + 3 H2O = U(OH)3+
+      log_k -5.2 #20GRE/GAO
+      delta_h 89.407 #kJ/mol
+#     Enthalpy of formation: -1359.281 kJ/mol
+      -analytic 10.46343E+0 00E+0 -46.70053E+2 00E+0 00E+0
+
+U+4 - 4 H+ + 4 H2O = U(OH)4
+      log_k -10 #03GUI/FAN
+      delta_h 109.87 #kJ/mol
+#     Enthalpy of formation: -1624.649 kJ/mol
+      -analytic 92.48398E-1 00E+0 -57.3891E+2 00E+0 00E+0
+
+U+4 - 4 H+ + HGlu- + 4 H2O = U(OH)4(HGlu)-
+      log_k -7.6 #Analogy with An(IV)-ISA
+      -analytic -76E-1 00E+0 00E+0 00E+0 00E+0
+
+U+4 - 4 H+ + 2 HGlu- + 4 H2O = U(OH)4(HGlu)2-2
+      log_k -5.4 #Analogy with An(IV)-ISA
+      -analytic -54E-1 00E+0 00E+0 00E+0 00E+0
+
+U+4 - 4 H+ + HIsa- + 4 H2O = U(OH)4(HIsa)-
+      log_k -7.6 #19KOB/SAS
+      -analytic -76E-1 00E+0 00E+0 00E+0 00E+0
+
+U+4 - 4 H+ + 2 HIsa- + 4 H2O = U(OH)4(HIsa)2-2
+      log_k -5.4 #19KOB/SAS
+      -analytic -54E-1 00E+0 00E+0 00E+0 00E+0
+
+U+4 + 2 Ox-2 = U(Ox)2
+      log_k 18.63 #12GRI/GAR2
+      -analytic 18.63E+0 00E+0 00E+0 00E+0 00E+0
+
+U+4 + 3 Ox-2 = U(Ox)3-2
+      log_k 24.19 #12GRI/GAR2
+      -analytic 24.19E+0 00E+0 00E+0 00E+0 00E+0
+
+U+4 + SO4-2 = U(SO4)+2
+      log_k 6.58 #92GRE/FUG
+      delta_h 8 #kJ/mol 92GRE/FUG
+#     Enthalpy of formation: -1492.540 kJ/mol
+      -analytic 79.8154E-1 00E+0 -41.78691E+1 00E+0 00E+0
+
+U+4 + 2 SO4-2 = U(SO4)2
+      log_k 10.51 #92GRE/FUG
+      delta_h 32.7 #kJ/mol 92GRE/FUG
+#     Enthalpy of formation: -2377.180 kJ/mol
+      -analytic 16.23879E+0 00E+0 -17.0804E+2 00E+0 00E+0
+
+U+4 + Br- = UBr+3
+      log_k 1.46 #92GRE/FUG
+      -analytic 14.6E-1 00E+0 00E+0 00E+0 00E+0
+
+U+4 + Cl- = UCl+3
+      log_k 1.72 #92GRE/FUG
+      delta_h -19 #kJ/mol 92GRE/FUG
+#     Enthalpy of formation: -777.280  kJ/mol
+      -analytic -16.08657E-1 00E+0 99.24391E+1 00E+0 00E+0
+
+U+4 + F- = UF+3
+      log_k 9.42 #03GUI/FAN
+      delta_h -5.6 #kJ/mol 92GRE/FUG
+#     Enthalpy of formation: -932.150  kJ/mol
+      -analytic 84.38922E-1 00E+0 29.25084E+1 00E+0 00E+0
+
+U+4 + 2 F- = UF2+2
+      log_k 16.56 #03GUI/FAN
+      delta_h -3.5 #kJ/mol 92GRE/FUG
+#     Enthalpy of formation: -1265.400 kJ/mol
+      -analytic 15.94683E+0 00E+0 18.28177E+1 00E+0 00E+0
+
+U+4 + 3 F- = UF3+
+      log_k 21.89 #03GUI/FAN
+      delta_h 0.5 #kJ/mol 92GRE/FUG
+#     Enthalpy of formation: -1596.750 kJ/mol
+      -analytic 21.9776E+0 00E+0 -26.11682E+0 00E+0 00E+0
+
+U+4 + 4 F- = UF4
+      log_k 26.34 #03GUI/FAN
+      delta_h -8.43 #kJ/mol
+#     Enthalpy of formation: -1941.028 kJ/mol
+      -analytic 24.86313E+0 00E+0 44.03296E+1 00E+0 00E+0
+
+U+4 + 5 F- = UF5-
+      log_k 27.73 #03GUI/FAN
+      delta_h -11.636 #kJ/mol
+#     Enthalpy of formation: -2279.584 kJ/mol
+      -analytic 25.69146E+0 00E+0 60.77906E+1 00E+0 00E+0
+
+U+4 + 6 F- = UF6-2
+      log_k 29.8 #03GUI/FAN
+      -analytic 29.8E+0 00E+0 00E+0 00E+0 00E+0
+
+U+4 + I- = UI+3
+      log_k 1.25 #92GRE/FUG
+      -analytic 12.5E-1 00E+0 00E+0 00E+0 00E+0
+
+UO2+2 + Acetate- = UO2(Acetate)+
+      log_k 3.02 #11RIC/GRI
+      delta_h -15.894 #kJ/mol
+#     Enthalpy of formation: -1520.904 kJ/mol
+      -analytic 23.54907E-2 00E+0 83.02014E+1 00E+0 00E+0
+
+UO2+2 + 2 Acetate- = UO2(Acetate)2
+      log_k 5.2 #11RIC/GRI
+      delta_h -34.94 #kJ/mol
+#     Enthalpy of formation: -2025.960 kJ/mol
+      -analytic -92.12252E-2 00E+0 18.25043E+2 00E+0 00E+0
+
+UO2+2 + 3 Acetate- = UO2(Acetate)3-
+      log_k 7.03 #11RIC/GRI
+      delta_h -65.46 #kJ/mol
+#     Enthalpy of formation: -2542.491 kJ/mol
+      -analytic -44.381E-1 00E+0 34.19214E+2 00E+0 00E+0
+
+UO2+2 + Cit-3 = UO2(Cit)-
+      log_k 8.96 #05HUM/AND
+      -analytic 89.6E-1 00E+0 00E+0 00E+0 00E+0
+
+UO2+2 + CO3-2 = UO2(CO3)
+      log_k 9.94 #03GUI/FAN
+      delta_h 5 #kJ/mol 92GRE/FUG
+#     Enthalpy of formation: -1689.230 kJ/mol
+      -analytic 10.81596E+0 00E+0 -26.11682E+1 00E+0 00E+0
+
+UO2+2 + 2 CO3-2 = UO2(CO3)2-2
+      log_k 16.61 #03GUI/FAN
+      delta_h 18.5 #kJ/mol 92GRE/FUG
+#     Enthalpy of formation: -2350.960 kJ/mol
+      -analytic 19.85106E+0 00E+0 -96.63223E+1 00E+0 00E+0
+
+UO2+2 + 3 CO3-2 = UO2(CO3)3-4
+      log_k 21.84 #03GUI/FAN
+      delta_h -39.2 #kJ/mol 03GUI/FAN
+#     Enthalpy of formation: -3083.890 kJ/mol
+      -analytic 14.97245E+0 00E+0 20.47559E+2 00E+0 00E+0
+
+UO2+ + 3 CO3-2 = UO2(CO3)3-5
+      log_k 6.95 #03GUI/FAN
+      -analytic 69.5E-1 00E+0 00E+0 00E+0 00E+0
+
+UO2+2 + Edta-4 = UO2(Edta)-2
+      log_k 13.7 #05HUM/AND
+      -analytic 13.7E+0 00E+0 00E+0 00E+0 00E+0
+
+UO2+2 + 2 H+ + AsO4-3 = UO2(H2AsO4)+
+      log_k 21.96 #03GUI/FAN
+      -analytic 21.96E+0 00E+0 00E+0 00E+0 00E+0
+
+UO2+2 + 4 H+ + 2 AsO4-3 = UO2(H2AsO4)2
+      log_k 41.53 #03GUI/FAN
+      -analytic 41.53E+0 00E+0 00E+0 00E+0 00E+0
+
+UO2+2 + H+ + 2 H2(PO4)- = UO2(H2PO4)(H3PO4)+
+      log_k 5.93 #92GRE/FUG
+      -analytic 59.3E-1 00E+0 00E+0 00E+0 00E+0
+
+UO2+2 + H2(PO4)- = UO2(H2PO4)+
+      log_k 3.26 #92GRE/FUG
+      delta_h -15.34 #kJ/mol
+#     Enthalpy of formation: -2336.940 kJ/mol
+      -analytic 57.25474E-2 00E+0 80.1264E+1 00E+0 00E+0
+
+UO2+2 + 2 H2(PO4)- = UO2(H2PO4)2
+      log_k 4.92 #92GRE/FUG
+      delta_h -51.871 #kJ/mol
+#     Enthalpy of formation: -3676.070 kJ/mol
+      -analytic -41.67409E-1 00E+0 27.09411E+2 00E+0 00E+0
+
+UO2+2 + H+ + H2(PO4)- = UO2(H3PO4)+2
+      log_k 2.9 #92GRE/FUG
+      -analytic 29E-1 00E+0 00E+0 00E+0 00E+0
+
+UO2+2 + H+ + AsO4-3 = UO2(HAsO4)
+      log_k 18.76 #03GUI/FAN
+      -analytic 18.76E+0 00E+0 00E+0 00E+0 00E+0
+
+UO2+2 + H+ + Cit-3 = UO2(HCit)
+      log_k 11.36 #05HUM/AND
+      -analytic 11.36E+0 00E+0 00E+0 00E+0 00E+0
+
+UO2+2 + H+ + Edta-4 = UO2(HEdta)-
+      log_k 19.61 #05HUM/AND
+      -analytic 19.61E+0 00E+0 00E+0 00E+0 00E+0
+
+UO2+2 + HGlu- = UO2(HGlu)+
+      log_k 2.59 #09ZHA/HEL
+      -analytic 25.9E-1 00E+0 00E+0 00E+0 00E+0
+
+UO2+2 + HIsa- = UO2(HIsa)+
+      log_k 3.7 #04RAO/GAR
+      -analytic 37E-1 00E+0 00E+0 00E+0 00E+0
+
+UO2+2 + 2 HIsa- = UO2(HIsa)2
+      log_k 6.6 #04RAO/GAR
+      -analytic 66E-1 00E+0 00E+0 00E+0 00E+0
+
+UO2+2 + 3 HIsa- = UO2(HIsa)3-
+      log_k 8.5 #04RAO/GAR
+      -analytic 85E-1 00E+0 00E+0 00E+0 00E+0
+
+UO2+2 + H+ + Nta-3 = UO2(HNta)
+      log_k 14.5 #06DES/GIA
+      -analytic 14.5E+0 00E+0 00E+0 00E+0 00E+0
+
+UO2+2 - H+ + H2(PO4)- = UO2(HPO4)
+      log_k 0.03 #92GRE/FUG
+      delta_h 2.783 #kJ/mol
+#     Enthalpy of formation: -2318.816 kJ/mol
+      -analytic 51.75607E-2 00E+0 -14.53662E+1 00E+0 00E+0
+
+UO2+2 + 2 H+ + 2 SeO3-2 = UO2(HSeO3)2
+      log_k 22.23 #20GRE/GAO
+      -analytic 22.23E+0 00E+0 00E+0 00E+0 00E+0
+
+UO2+2 - 12 H+ - 12 e- + 2 I- + 6 H2O = UO2(IO3)2
+      log_k -219.54 #92GRE/FUG
+      -analytic -21.954E+1 00E+0 00E+0 00E+0 00E+0
+
+UO2+2 + NO3- = UO2(NO3)+
+      log_k -0.19 #20GRE/GAO
+      delta_h 20.9 #kJ/mol 20GRE/GAO
+#     Enthalpy of formation: -1204.950 kJ/mol
+      -analytic 34.71523E-1 00E+0 -10.91683E+2 00E+0 00E+0
+
+UO2+2 + Nta-3 = UO2(Nta)-
+      log_k 10.15 #06DES/GIA
+      -analytic 10.15E+0 00E+0 00E+0 00E+0 00E+0
+
+UO2+2 - H+ + HGlu- + H2O = UO2(OH)(HGlu)
+      log_k 0.2 #09ZHA/HEL
+      -analytic 20E-2 00E+0 00E+0 00E+0 00E+0
+
+UO2+2 - H+ + Ox-2 + H2O = UO2(OH)(Ox)-
+      log_k 0.63 #56GRI/PTI
+      -analytic 63E-2 00E+0 00E+0 00E+0 00E+0
+
+UO2+2 - H+ + H2O = UO2(OH)+
+      log_k -5.25 #03GUI/FAN
+      delta_h 43.3 #kJ/mol 20GRE/GAO
+#     Enthalpy of formation: -1261.530 kJ/mol
+      -analytic 23.35834E-1 00E+0 -22.61717E+2 00E+0 00E+0
+
+UO2+2 - 2 H+ + 2 H2O = UO2(OH)2
+      log_k -12.15 #03GUI/FAN
+      delta_h 76.821 #kJ/mol
+#     Enthalpy of formation: -1513.839 kJ/mol
+      -analytic 13.08461E-1 00E+0 -40.1264E+2 00E+0 00E+0
+
+UO2+2 - 3 H+ + 3 H2O = UO2(OH)3-
+      log_k -20.25 #03GUI/FAN
+      delta_h 113.757 #kJ/mol
+#     Enthalpy of formation: -1762.732 kJ/mol
+      -analytic -32.06291E-2 00E+0 -59.41942E+2 00E+0 00E+0
+
+UO2+2 - 3 H+ + 2 HIsa- + 3 H2O = UO2(OH)3(HIsa)2-3
+      log_k -14.5 #19KOB/SAS
+      -analytic -14.5E+0 00E+0 00E+0 00E+0 00E+0
+
+UO2+2 - 4 H+ + 4 H2O = UO2(OH)4-2
+      log_k -32.4 #03GUI/FAN
+      delta_h 164.152 #kJ/mol
+#     Enthalpy of formation: -1998.167 kJ/mol
+      -analytic -36.41804E-1 00E+0 -85.74256E+2 00E+0 00E+0
+
+UO2+2 + Ox-2 = UO2(Ox)
+      log_k 7.13 #05HUM/AND
+      delta_h 25.36 #kJ/mol
 #     Enthalpy of formation: -1824.300 kJ/mol  05HUM/AND
-      -analytic 	11.57288E+0    00.00000E+0    -13.24645E+2   00.00000E+0    00.00000E+0    
+      -analytic 11.57288E+0 00E+0 -13.24645E+2 00E+0 00E+0
 
-+1.000UO2+2    +2.000Ox-2     = UO2(Ox)2-2
-      log_k       +11.65            #05HUM/AND
-      -analytic 	11.65000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+UO2+2 + 2 Ox-2 = UO2(Ox)2-2
+      log_k 11.65 #05HUM/AND
+      -analytic 11.65E+0 00E+0 00E+0 00E+0 00E+0
 
-+1.000UO2+2    +3.000Ox-2     = UO2(Ox)3-4
-      log_k       +13.80            #05HUM/AND
-      -analytic 	13.80000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+UO2+2 + 3 Ox-2 = UO2(Ox)3-4
+      log_k 13.8 #05HUM/AND
+      -analytic 13.8E+0 00E+0 00E+0 00E+0 00E+0
 
-+1.000UO2+2    +1.000Phthalat-2 = UO2(Phthalat)
-      log_k       +5.56             #11GRI/COL2
-      -analytic 	55.60000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+UO2+2 + Phthalat-2 = UO2(Phthalat)
+      log_k 5.56 #11GRI/COL2
+      -analytic 55.6E-1 00E+0 00E+0 00E+0 00E+0
 
-+1.000UO2+2    -2.000H+       +1.000H2(PO4)- = UO2(PO4)-
-      log_k       -8.55             #20GRE/GAO
-      -analytic 	-85.50000E-1   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+UO2+2 - 2 H+ + H2(PO4)- = UO2(PO4)-
+      log_k -8.55 #20GRE/GAO
+      -analytic -85.5E-1 00E+0 00E+0 00E+0 00E+0
 
-+1.000UO2+2    +1.000S2O3-2   = UO2(S2O3)
-      log_k       +2.80             #92GRE/FUG
-      -analytic 	28.00000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+UO2+2 + S2O3-2 = UO2(S2O3)
+      log_k 2.8 #92GRE/FUG
+      -analytic 28E-1 00E+0 00E+0 00E+0 00E+0
 
-+1.000UO2+2    +1.000SeO4-2   = UO2(SeO4)
-      log_k       +2.93             #20GRE/GAO
-      delta_h     +20.000   #kJ/mol 20GRE/GAO
-#     Enthalpy of formation: -1602.500 kJ/mol  
-      -analytic 	64.33850E-1    00.00000E+0    -10.44673E+2   00.00000E+0    00.00000E+0    
+UO2+2 + SeO4-2 = UO2(SeO4)
+      log_k 2.93 #20GRE/GAO
+      delta_h 20 #kJ/mol 20GRE/GAO
+#     Enthalpy of formation: -1602.500 kJ/mol
+      -analytic 64.3385E-1 00E+0 -10.44673E+2 00E+0 00E+0
 
-+1.000UO2+2    +2.000SeO4-2   = UO2(SeO4)2-2
-      log_k       +4.03             #20GRE/GAO
-      delta_h     +31.000   #kJ/mol 20GRE/GAO
-#     Enthalpy of formation: -2195.000 kJ/mol  
-      -analytic 	94.60967E-1    00.00000E+0    -16.19243E+2   00.00000E+0    00.00000E+0    
+UO2+2 + 2 SeO4-2 = UO2(SeO4)2-2
+      log_k 4.03 #20GRE/GAO
+      delta_h 31 #kJ/mol 20GRE/GAO
+#     Enthalpy of formation: -2195.000 kJ/mol
+      -analytic 94.60967E-1 00E+0 -16.19243E+2 00E+0 00E+0
 
-+1.000UO2+2    +1.000SO3-2    = UO2(SO3)
-      log_k       +6.60             #92GRE/FUG
-      -analytic 	66.00000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+UO2+2 + SO3-2 = UO2(SO3)
+      log_k 6.6 #92GRE/FUG
+      -analytic 66E-1 00E+0 00E+0 00E+0 00E+0
 
-+1.000UO2+2    +1.000SO4-2    = UO2(SO4)
-      log_k       +3.15             #20GRE/GAO
-      delta_h     +19.500   #kJ/mol 03GUI/FAN
-#     Enthalpy of formation: -1908.840 kJ/mol  
-      -analytic 	65.66253E-1    00.00000E+0    -10.18556E+2   00.00000E+0    00.00000E+0    
+UO2+2 + SO4-2 = UO2(SO4)
+      log_k 3.15 #20GRE/GAO
+      delta_h 19.5 #kJ/mol 03GUI/FAN
+#     Enthalpy of formation: -1908.840 kJ/mol
+      -analytic 65.66253E-1 00E+0 -10.18556E+2 00E+0 00E+0
 
-+1.000UO2+2    +2.000SO4-2    = UO2(SO4)2-2
-      log_k       +4.14             #20GRE/GAO
-      delta_h     +35.100   #kJ/mol 03GUI/FAN
-#     Enthalpy of formation: -2802.580 kJ/mol  
-      -analytic 	10.28926E+0    00.00000E+0    -18.33401E+2   00.00000E+0    00.00000E+0    
+UO2+2 + 2 SO4-2 = UO2(SO4)2-2
+      log_k 4.14 #20GRE/GAO
+      delta_h 35.1 #kJ/mol 03GUI/FAN
+#     Enthalpy of formation: -2802.580 kJ/mol
+      -analytic 10.28926E+0 00E+0 -18.33401E+2 00E+0 00E+0
 
-+1.000UO2+2    +3.000SO4-2    = UO2(SO4)3-4
-      log_k       +3.02             #03GUI/FAN
-      -analytic 	30.20000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+UO2+2 + 3 SO4-2 = UO2(SO4)3-4
+      log_k 3.02 #03GUI/FAN
+      -analytic 30.2E-1 00E+0 00E+0 00E+0 00E+0
 
-+1.000UO2+2    +1.000Succinat-2 = UO2(Succinat)
-      log_k       +5.28             #13GRI/CAM
-      -analytic 	52.80000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+UO2+2 + Succinat-2 = UO2(Succinat)
+      log_k 5.28 #13GRI/CAM
+      -analytic 52.8E-1 00E+0 00E+0 00E+0 00E+0
 
-+1.000UO2+2    +1.000Br-      = UO2Br+
-      log_k       +0.22             #92GRE/FUG
-      -analytic 	22.00000E-2    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+UO2+2 + Br- = UO2Br+
+      log_k 0.22 #92GRE/FUG
+      -analytic 22E-2 00E+0 00E+0 00E+0 00E+0
 
-+1.000UO2+2    +1.000Cl-      = UO2Cl+
-      log_k       +0.17             #92GRE/FUG
-      delta_h     +8.000    #kJ/mol 92GRE/FUG
-#     Enthalpy of formation: -1178.080 kJ/mol  
-      -analytic 	15.71540E-1    00.00000E+0    -41.78691E+1   00.00000E+0    00.00000E+0    
+UO2+2 + Cl- = UO2Cl+
+      log_k 0.17 #92GRE/FUG
+      delta_h 8 #kJ/mol 92GRE/FUG
+#     Enthalpy of formation: -1178.080 kJ/mol
+      -analytic 15.7154E-1 00E+0 -41.78691E+1 00E+0 00E+0
 
-+1.000UO2+2    +2.000Cl-      = UO2Cl2
-      log_k       -1.10             #92GRE/FUG
-      delta_h     +15.000   #kJ/mol 92GRE/FUG
-#     Enthalpy of formation: -1338.160 kJ/mol  
-      -analytic 	15.27887E-1    00.00000E+0    -78.35046E+1   00.00000E+0    00.00000E+0    
+UO2+2 + 2 Cl- = UO2Cl2
+      log_k -1.1 #92GRE/FUG
+      delta_h 15 #kJ/mol 92GRE/FUG
+#     Enthalpy of formation: -1338.160 kJ/mol
+      -analytic 15.27887E-1 00E+0 -78.35046E+1 00E+0 00E+0
 
-+1.000UO2+2    +1.000CO3-2    +1.000F-       = UO2CO3F-
-      log_k       +13.70            #03GUI/FAN
-      -analytic 	13.70000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+UO2+2 + CO3-2 + F- = UO2CO3F-
+      log_k 13.7 #03GUI/FAN
+      -analytic 13.7E+0 00E+0 00E+0 00E+0 00E+0
 
-+1.000UO2+2    +1.000CO3-2    +2.000F-       = UO2CO3F2-2
-      log_k       +15.57            #03GUI/FAN
-      -analytic 	15.57000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+UO2+2 + CO3-2 + 2 F- = UO2CO3F2-2
+      log_k 15.57 #03GUI/FAN
+      -analytic 15.57E+0 00E+0 00E+0 00E+0 00E+0
 
-+1.000UO2+2    +1.000CO3-2    +3.000F-       = UO2CO3F3-3
-      log_k       +16.38            #03GUI/FAN
-      -analytic 	16.38000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+UO2+2 + CO3-2 + 3 F- = UO2CO3F3-3
+      log_k 16.38 #03GUI/FAN
+      -analytic 16.38E+0 00E+0 00E+0 00E+0 00E+0
 
-+1.000UO2+2    +1.000F-       = UO2F+
-      log_k       +5.16             #03GUI/FAN
-      delta_h     -0.540    #kJ/mol 20GRE/GAO
-#     Enthalpy of formation: -1354.890 kJ/mol  
-      -analytic 	50.65396E-1    00.00000E+0    28.20616E+0    00.00000E+0    00.00000E+0    
+UO2+2 + F- = UO2F+
+      log_k 5.16 #03GUI/FAN
+      delta_h -0.54 #kJ/mol 20GRE/GAO
+#     Enthalpy of formation: -1354.890 kJ/mol
+      -analytic 50.65396E-1 00E+0 28.20616E+0 00E+0 00E+0
 
-+1.000UO2+2    +2.000F-       = UO2F2
-      log_k       +8.83             #03GUI/FAN
-      delta_h     -1.340    #kJ/mol 20GRE/GAO
-#     Enthalpy of formation: -1691.040 kJ/mol  
-      -analytic 	85.95242E-1    00.00000E+0    69.99307E+0    00.00000E+0    00.00000E+0    
+UO2+2 + 2 F- = UO2F2
+      log_k 8.83 #03GUI/FAN
+      delta_h -1.34 #kJ/mol 20GRE/GAO
+#     Enthalpy of formation: -1691.040 kJ/mol
+      -analytic 85.95242E-1 00E+0 69.99307E+0 00E+0 00E+0
 
-+1.000UO2+2    +3.000F-       = UO2F3-
-      log_k       +10.90            #03GUI/FAN
-      delta_h     -1.180    #kJ/mol 20GRE/GAO
-#     Enthalpy of formation: -2026.230 kJ/mol  
-      -analytic 	10.69327E+0    00.00000E+0    61.63569E+0    00.00000E+0    00.00000E+0    
+UO2+2 + 3 F- = UO2F3-
+      log_k 10.9 #03GUI/FAN
+      delta_h -1.18 #kJ/mol 20GRE/GAO
+#     Enthalpy of formation: -2026.230 kJ/mol
+      -analytic 10.69327E+0 00E+0 61.63569E+0 00E+0 00E+0
 
-+1.000UO2+2    +4.000F-       = UO2F4-2
-      log_k       +11.84            #03GUI/FAN
-      delta_h     -2.120    #kJ/mol 20GRE/GAO
-#     Enthalpy of formation: -2362.520 kJ/mol  
-      -analytic 	11.46859E+0    00.00000E+0    11.07353E+1    00.00000E+0    00.00000E+0    
+UO2+2 + 4 F- = UO2F4-2
+      log_k 11.84 #03GUI/FAN
+      delta_h -2.12 #kJ/mol 20GRE/GAO
+#     Enthalpy of formation: -2362.520 kJ/mol
+      -analytic 11.46859E+0 00E+0 11.07353E+1 00E+0 00E+0
 
-+1.000UO2+2    +1.000H+       +1.000SeO3-2   = UO2HSeO3+
-      log_k       +11.63            #20GRE/GAO
-      -analytic 	11.63000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+UO2+2 + H+ + SeO3-2 = UO2HSeO3+
+      log_k 11.63 #20GRE/GAO
+      -analytic 11.63E+0 00E+0 00E+0 00E+0 00E+0
 
-+1.000UO2+2    -6.000H+       -6.000e-       +1.000I-       +3.000H2O      = UO2IO3+
-      log_k       -109.56           #92GRE/FUG
-      delta_h     +704.370  #kJ/mol 92GRE/FUG
-#     Enthalpy of formation: -1228.900 kJ/mol  
-      -analytic 	13.84033E+0    00.00000E+0    -36.79181E+3   00.00000E+0    00.00000E+0    
+UO2+2 - 6 H+ - 6 e- + I- + 3 H2O = UO2IO3+
+      log_k -109.56 #92GRE/FUG
+      delta_h 704.37 #kJ/mol 92GRE/FUG
+#     Enthalpy of formation: -1228.900 kJ/mol
+      -analytic 13.84033E+0 00E+0 -36.79181E+3 00E+0 00E+0
 
-+1.000UO2+2    -1.000H+       +1.000H4(SiO4) = UO2SiO(OH)3+
-      log_k       -1.88             #20GRE/GAO
-      delta_h     +40.000   #kJ/mol 20GRE/GAO
-#     Enthalpy of formation: -2440.194 kJ/mol  
-      -analytic 	51.27699E-1    00.00000E+0    -20.89346E+2   00.00000E+0    00.00000E+0    
+UO2+2 - H+ + H4(SiO4) = UO2SiO(OH)3+
+      log_k -1.88 #20GRE/GAO
+      delta_h 40 #kJ/mol 20GRE/GAO
+#     Enthalpy of formation: -2440.194 kJ/mol
+      -analytic 51.27699E-1 00E+0 -20.89346E+2 00E+0 00E+0
 
-+1.000U+4      +1.000Ox-2     = UOx+2
-      log_k       +10.67            #12GRI/GAR2
-      -analytic 	10.67000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+U+4 + Ox-2 = UOx+2
+      log_k 10.67 #12GRI/GAR2
+      -analytic 10.67E+0 00E+0 00E+0 00E+0 00E+0
 
-+1.000Zn+2     +1.000SeO4-2   = Zn(SeO4)
-      log_k       +2.16             #05OLI/NOL
-      delta_h     +4.600    #kJ/mol 05OLI/NOL
-#     Enthalpy of formation: -752.290  kJ/mol  
-      -analytic 	29.65885E-1    00.00000E+0    -24.02747E+1   00.00000E+0    00.00000E+0    
+Zn+2 + SeO4-2 = Zn(SeO4)
+      log_k 2.16 #05OLI/NOL
+      delta_h 4.6 #kJ/mol 05OLI/NOL
+#     Enthalpy of formation: -752.290  kJ/mol
+      -analytic 29.65885E-1 00E+0 -24.02747E+1 00E+0 00E+0
 
-+4.000CO3-2    +1.000Zr+4     = Zr(CO3)4-4
-      log_k       +42.90            #05BRO/CUR
-      -analytic 	42.90000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+4 CO3-2 + Zr+4 = Zr(CO3)4-4
+      log_k 42.9 #05BRO/CUR
+      -analytic 42.9E+0 00E+0 00E+0 00E+0 00E+0
 
-+2.000NO3-     +1.000Zr+4     = Zr(NO3)2+2
-      log_k       +2.64             #05BRO/CUR
-      -analytic 	26.40000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+2 NO3- + Zr+4 = Zr(NO3)2+2
+      log_k 2.64 #05BRO/CUR
+      -analytic 26.4E-1 00E+0 00E+0 00E+0 00E+0
 
--1.000H+       +1.000Zr+4     +1.000H2O      = Zr(OH)+3
-      log_k       +0.32             #05BRO/CUR
-      -analytic 	32.00000E-2    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+- H+ + Zr+4 + H2O = Zr(OH)+3
+      log_k 0.32 #05BRO/CUR
+      -analytic 32E-2 00E+0 00E+0 00E+0 00E+0
 
--2.000H+       +1.000Zr+4     +2.000H2O      = Zr(OH)2+2
-      log_k       +0.98             #05BRO/CUR
-      -analytic 	98.00000E-2    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+- 2 H+ + Zr+4 + 2 H2O = Zr(OH)2+2
+      log_k 0.98 #05BRO/CUR
+      -analytic 98E-2 00E+0 00E+0 00E+0 00E+0
 
--4.000H+       +1.000Zr+4     +4.000H2O      = Zr(OH)4
-      log_k       -2.19             #05BRO/CUR
-      -analytic 	-21.90000E-1   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+- 4 H+ + Zr+4 + 4 H2O = Zr(OH)4
+      log_k -2.19 #05BRO/CUR
+      -analytic -21.9E-1 00E+0 00E+0 00E+0 00E+0
 
--6.000H+       +1.000Zr+4     +6.000H2O      = Zr(OH)6-2
-      log_k       -29.00            #05BRO/CUR
-      -analytic 	-29.00000E+0   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+- 6 H+ + Zr+4 + 6 H2O = Zr(OH)6-2
+      log_k -29 #05BRO/CUR
+      -analytic -29E+0 00E+0 00E+0 00E+0 00E+0
 
-+2.000SO4-2    +1.000Zr+4     = Zr(SO4)2
-      log_k       +11.54            #05BRO/CUR
-      delta_h     +67.380   #kJ/mol 
+2 SO4-2 + Zr+4 = Zr(SO4)2
+      log_k 11.54 #05BRO/CUR
+      delta_h 67.38 #kJ/mol
 #     Enthalpy of formation: -2359.800 kJ/mol  05BRO/CUR
-      -analytic 	23.34447E+0    00.00000E+0    -35.19503E+2   00.00000E+0    00.00000E+0    
+      -analytic 23.34447E+0 00E+0 -35.19503E+2 00E+0 00E+0
 
-+3.000SO4-2    +1.000Zr+4     = Zr(SO4)3-2
-      log_k       +14.30            #05BRO/CUR
-      -analytic 	14.30000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+3 SO4-2 + Zr+4 = Zr(SO4)3-2
+      log_k 14.3 #05BRO/CUR
+      -analytic 14.3E+0 00E+0 00E+0 00E+0 00E+0
 
--4.000H+       +3.000Zr+4     +4.000H2O      = Zr3(OH)4+8
-      log_k       +0.40             #05BRO/CUR
-      delta_h     -1.980    #kJ/mol 
+- 4 H+ + 3 Zr+4 + 4 H2O = Zr3(OH)4+8
+      log_k 0.4 #05BRO/CUR
+      delta_h -1.98 #kJ/mol
 #     Enthalpy of formation: -2970.800 kJ/mol  05BRO/CUR
-      -analytic 	53.11889E-3    00.00000E+0    10.34226E+1    00.00000E+0    00.00000E+0    
+      -analytic 53.11889E-3 00E+0 10.34226E+1 00E+0 00E+0
 
--15.000H+      +4.000Zr+4     +15.000H2O     = Zr4(OH)15+
-      log_k       +12.58            #05BRO/CUR
-      -analytic 	12.58000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+- 15 H+ + 4 Zr+4 + 15 H2O = Zr4(OH)15+
+      log_k 12.58 #05BRO/CUR
+      -analytic 12.58E+0 00E+0 00E+0 00E+0 00E+0
 
--16.000H+      +4.000Zr+4     +16.000H2O     = Zr4(OH)16
-      log_k       +8.39             #05BRO/CUR
-      delta_h     +301.120  #kJ/mol 
+- 16 H+ + 4 Zr+4 + 16 H2O = Zr4(OH)16
+      log_k 8.39 #05BRO/CUR
+      delta_h 301.12 #kJ/mol
 #     Enthalpy of formation: -6706.160 kJ/mol  05BRO/CUR
-      -analytic 	61.14396E+0    00.00000E+0    -15.72859E+3   00.00000E+0    00.00000E+0    
+      -analytic 61.14396E+0 00E+0 -15.72859E+3 00E+0 00E+0
 
-+1.000Cl-      +1.000Zr+4     = ZrCl+3
-      log_k       +1.59             #05BRO/CUR
-      -analytic 	15.90000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+Cl- + Zr+4 = ZrCl+3
+      log_k 1.59 #05BRO/CUR
+      -analytic 15.9E-1 00E+0 00E+0 00E+0 00E+0
 
-+2.000Cl-      +1.000Zr+4     = ZrCl2+2
-      log_k       +2.17             #05BRO/CUR
-      -analytic 	21.70000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+2 Cl- + Zr+4 = ZrCl2+2
+      log_k 2.17 #05BRO/CUR
+      -analytic 21.7E-1 00E+0 00E+0 00E+0 00E+0
 
-+1.000F-       +1.000Zr+4     = ZrF+3
-      log_k       +10.12            #05BRO/CUR
-      delta_h     -17.500   #kJ/mol 05BRO/CUR
-#     Enthalpy of formation: -961.350  kJ/mol  
-      -analytic 	70.54132E-1    00.00000E+0    91.40887E+1    00.00000E+0    00.00000E+0    
+F- + Zr+4 = ZrF+3
+      log_k 10.12 #05BRO/CUR
+      delta_h -17.5 #kJ/mol 05BRO/CUR
+#     Enthalpy of formation: -961.350  kJ/mol
+      -analytic 70.54132E-1 00E+0 91.40887E+1 00E+0 00E+0
 
-+2.000F-       +1.000Zr+4     = ZrF2+2
-      log_k       +18.55            #05BRO/CUR
-      delta_h     -16.800   #kJ/mol 05BRO/CUR
-#     Enthalpy of formation: -1296.000 kJ/mol  
-      -analytic 	15.60677E+0    00.00000E+0    87.75251E+1    00.00000E+0    00.00000E+0    
+2 F- + Zr+4 = ZrF2+2
+      log_k 18.55 #05BRO/CUR
+      delta_h -16.8 #kJ/mol 05BRO/CUR
+#     Enthalpy of formation: -1296.000 kJ/mol
+      -analytic 15.60677E+0 00E+0 87.75251E+1 00E+0 00E+0
 
-+3.000F-       +1.000Zr+4     = ZrF3+
-      log_k       +24.72            #05BRO/CUR
-      delta_h     -11.200   #kJ/mol 05BRO/CUR
-#     Enthalpy of formation: -1625.750 kJ/mol  
-      -analytic 	22.75784E+0    00.00000E+0    58.50167E+1    00.00000E+0    00.00000E+0    
+3 F- + Zr+4 = ZrF3+
+      log_k 24.72 #05BRO/CUR
+      delta_h -11.2 #kJ/mol 05BRO/CUR
+#     Enthalpy of formation: -1625.750 kJ/mol
+      -analytic 22.75784E+0 00E+0 58.50167E+1 00E+0 00E+0
 
-+4.000F-       +1.000Zr+4     = ZrF4
-      log_k       +30.11            #05BRO/CUR
-      delta_h     -22.000   #kJ/mol 05BRO/CUR
-#     Enthalpy of formation: -1971.900 kJ/mol  
-      -analytic 	26.25577E+0    00.00000E+0    11.49140E+2    00.00000E+0    00.00000E+0    
+4 F- + Zr+4 = ZrF4
+      log_k 30.11 #05BRO/CUR
+      delta_h -22 #kJ/mol 05BRO/CUR
+#     Enthalpy of formation: -1971.900 kJ/mol
+      -analytic 26.25577E+0 00E+0 11.4914E+2 00E+0 00E+0
 
-+5.000F-       +1.000Zr+4     = ZrF5-
-      log_k       +34.60            #05BRO/CUR
-      -analytic 	34.60000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+5 F- + Zr+4 = ZrF5-
+      log_k 34.6 #05BRO/CUR
+      -analytic 34.6E+0 00E+0 00E+0 00E+0 00E+0
 
-+6.000F-       +1.000Zr+4     = ZrF6-2
-      log_k       +38.11            #05BRO/CUR
-      -analytic 	38.11000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+6 F- + Zr+4 = ZrF6-2
+      log_k 38.11 #05BRO/CUR
+      -analytic 38.11E+0 00E+0 00E+0 00E+0 00E+0
 
-+1.000NO3-     +1.000Zr+4     = ZrNO3+3
-      log_k       +1.59             #05BRO/CUR
-      -analytic 	15.90000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+NO3- + Zr+4 = ZrNO3+3
+      log_k 1.59 #05BRO/CUR
+      -analytic 15.9E-1 00E+0 00E+0 00E+0 00E+0
 
-+1.000SO4-2    +1.000Zr+4     = ZrSO4+2
-      log_k       +7.04             #05BRO/CUR
-      delta_h     +36.940   #kJ/mol 
+SO4-2 + Zr+4 = ZrSO4+2
+      log_k 7.04 #05BRO/CUR
+      delta_h 36.94 #kJ/mol
 #     Enthalpy of formation: -1480.900 kJ/mol  05BRO/CUR
-      -analytic 	13.51161E+0    00.00000E+0    -19.29511E+2   00.00000E+0    00.00000E+0    
+      -analytic 13.51161E+0 00E+0 -19.29511E+2 00E+0 00E+0
 
 
 PHASES
 
 (HgOH)3PO4(s)
-(HgOH)3PO4 = -5.000H+       +1.000H2(PO4)- +3.000H2O      +3.000Hg+2     
-      log_k       -3.80             #05POW/BRO
-      -analytic 	-38.00000E-1   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+(HgOH)3PO4 = -5 H+ + H2(PO4)- + 3 H2O + 3 Hg+2
+      log_k -3.8 #05POW/BRO
+      -analytic -38E-1 00E+0 00E+0 00E+0 00E+0
 
 (NH4)4NpO2(CO3)3(cr)
-(NH4)4NpO2(CO3)3 = +1.000NpO2+2   +4.000H+       +3.000CO3-2    +4.000NH3      
-      log_k       -64.30            #20GRE/GAO
-      -analytic 	-64.30000E+0   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+(NH4)4NpO2(CO3)3 = NpO2+2 + 4 H+ + 3 CO3-2 + 4 NH3
+      log_k -64.3 #20GRE/GAO
+      -analytic -64.3E+0 00E+0 00E+0 00E+0 00E+0
 
 (PuO2)3(PO4)2:4H2O(am)
-(PuO2)3(PO4)2:4H2O = +3.000PuO2+2   -4.000H+       +2.000H2(PO4)- +4.000H2O      
-      log_k       -9.85             #20GRE/GAO
-      -analytic 	-98.50000E-1   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+(PuO2)3(PO4)2:4H2O = 3 PuO2+2 - 4 H+ + 2 H2(PO4)- + 4 H2O
+      log_k -9.85 #20GRE/GAO
+      -analytic -98.5E-1 00E+0 00E+0 00E+0 00E+0
 
 (UO2)2(As2O7)(cr)
-(UO2)2(As2O7) = +2.000UO2+2    +2.000H+       +2.000AsO4-3   -1.000H2O      
-      log_k       -29.01            
-      delta_h     -102.450  #kJ/mol 
+(UO2)2(As2O7) = 2 UO2+2 + 2 H+ + 2 AsO4-3 - H2O
+      log_k -29.01
+      delta_h -102.45 #kJ/mol
 #     Enthalpy of formation: -3426.000 kJ/mol  92GRE/FUG
-      -analytic 	-46.95847E+0   00.00000E+0    53.51336E+2    00.00000E+0    00.00000E+0    
+      -analytic -46.95847E+0 00E+0 53.51336E+2 00E+0 00E+0
 
 (UO2)3(AsO4)2(cr)
-(UO2)3(AsO4)2 = +3.000UO2+2    +2.000AsO4-3   
-      log_k       -27.40            
-      delta_h     -143.880  #kJ/mol 
+(UO2)3(AsO4)2 = 3 UO2+2 + 2 AsO4-3
+      log_k -27.4
+      delta_h -143.88 #kJ/mol
 #     Enthalpy of formation: -4689.400 kJ/mol  92GRE/FUG
-      -analytic 	-52.60669E+0   00.00000E+0    75.15376E+2    00.00000E+0    00.00000E+0    
+      -analytic -52.60669E+0 00E+0 75.15376E+2 00E+0 00E+0
 
 (UO2)3(PO4)2(cr)
-(UO2)3(PO4)2 = +3.000UO2+2    -4.000H+       +2.000H2(PO4)- 
-      log_k       +2.80             
-      delta_h     -170.900  #kJ/mol 
+(UO2)3(PO4)2 = 3 UO2+2 - 4 H+ + 2 H2(PO4)-
+      log_k 2.8
+      delta_h -170.9 #kJ/mol
 #     Enthalpy of formation: -5491.300 kJ/mol  92GRE/FUG
-      -analytic 	-27.14039E+0   00.00000E+0    89.26729E+2    00.00000E+0    00.00000E+0    
+      -analytic -27.14039E+0 00E+0 89.26729E+2 00E+0 00E+0
 
 (UO2)3(PO4)2:4H2O(cr)
-(UO2)3(PO4)2:4H2O = +3.000UO2+2    -4.000H+       +2.000H2(PO4)- +4.000H2O      
-      log_k       -10.24            #20GRE/GAO
-      -analytic 	-10.24000E+0   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+(UO2)3(PO4)2:4H2O = 3 UO2+2 - 4 H+ + 2 H2(PO4)- + 4 H2O
+      log_k -10.24 #20GRE/GAO
+      -analytic -10.24E+0 00E+0 00E+0 00E+0 00E+0
 
 (UO2)3(PO4)2:6H2O(s)
-(UO2)3(PO4)2:6H2O = +3.000UO2+2    -4.000H+       +2.000H2(PO4)- +6.000H2O      
-      log_k       -10.20            
-      delta_h     -48.780   #kJ/mol 
+(UO2)3(PO4)2:6H2O = 3 UO2+2 - 4 H+ + 2 H2(PO4)- + 6 H2O
+      log_k -10.2
+      delta_h -48.78 #kJ/mol
 #     Enthalpy of formation: -7328.400 kJ/mol  03GUI/FAN
-      -analytic 	-18.74589E+0   00.00000E+0    25.47957E+2    00.00000E+0    00.00000E+0    
+      -analytic -18.74589E+0 00E+0 25.47957E+2 00E+0 00E+0
 
 Acanthite
-Ag2S = +2.000Ag+      -1.000H+       +1.000HS-      
-      log_k       -36.07            
-      delta_h     +224.768  #kJ/mol 
-#     Enthalpy of formation: -29.488   kJ/mol  
-      -analytic 	33.07663E-1    00.00000E+0    -11.74045E+3   00.00000E+0    00.00000E+0    
+Ag2S = 2 Ag+ - H+ + HS-
+      log_k -36.07
+      delta_h 224.768 #kJ/mol
+#     Enthalpy of formation: -29.488   kJ/mol
+      -analytic 33.07663E-1 00E+0 -11.74045E+3 00E+0 00E+0
 
 Acmite
-NaFeSi2O6 = +1.000Na+      +1.000Fe+3     -4.000H+       +2.000H4(SiO4) -2.000H2O      
-      log_k       +0.89             
-      delta_h     -56.624   #kJ/mol 
+NaFeSi2O6 = Na+ + Fe+3 - 4 H+ + 2 H4(SiO4) - 2 H2O
+      log_k 0.89
+      delta_h -56.624 #kJ/mol
 #     Enthalpy of formation: -2584.500 kJ/mol  95ROB/HEM
-      -analytic 	-90.30099E-1   00.00000E+0    29.57678E+2    00.00000E+0    00.00000E+0    
-      -Vm       64.600
+      -analytic -90.30099E-1 00E+0 29.57678E+2 00E+0 00E+0
+      -Vm 64.6
 
 Afwillite
-Ca3Si2O4(OH)6 = +3.000Ca+2     -6.000H+       +2.000H4(SiO4) +2.000H2O      
-      log_k       +49.42            #10BLA/BOU1
-      delta_h     -269.228  #kJ/mol 
+Ca3Si2O4(OH)6 = 3 Ca+2 - 6 H+ + 2 H4(SiO4) + 2 H2O
+      log_k 49.42 #10BLA/BOU1
+      delta_h -269.228 #kJ/mol
 #     Enthalpy of formation: -4853.820 kJ/mol  10BLA/BOU1
-      -analytic 	22.53279E-1    00.00000E+0    14.06276E+3    00.00000E+0    00.00000E+0    
-      -Vm       129.530
+      -analytic 22.53279E-1 00E+0 14.06276E+3 00E+0 00E+0
+      -Vm 129.53
 
 Ag(cr)
-Ag = +1.000Ag+      +1.000e-       
-      log_k       -13.51            
-      delta_h     +105.790  #kJ/mol 
+Ag = Ag+ + e-
+      log_k -13.51
+      delta_h 105.79 #kJ/mol
 #     Enthalpy of formation: +0.000    kJ/mol  95SIL/BID
-      -analytic 	50.23612E-1    00.00000E+0    -55.25797E+2   00.00000E+0    00.00000E+0    
+      -analytic 50.23612E-1 00E+0 -55.25797E+2 00E+0 00E+0
 
 Ag(OH)(s)
-Ag(OH) = +1.000Ag+      -1.000H+       +1.000H2O      
-      log_k       +6.30             #76BAE/MES
-      -analytic 	63.00000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+Ag(OH) = Ag+ - H+ + H2O
+      log_k 6.3 #76BAE/MES
+      -analytic 63E-1 00E+0 00E+0 00E+0 00E+0
 
 Ag2(CO3)(s)
-Ag2(CO3) = +2.000Ag+      +1.000CO3-2    
-      log_k       -11.05            
-      delta_h     +42.072   #kJ/mol 
-#     Enthalpy of formation: -505.723  kJ/mol  
-      -analytic 	-36.79302E-1   00.00000E+0    -21.97574E+2   00.00000E+0    00.00000E+0    
+Ag2(CO3) = 2 Ag+ + CO3-2
+      log_k -11.05
+      delta_h 42.072 #kJ/mol
+#     Enthalpy of formation: -505.723  kJ/mol
+      -analytic -36.79302E-1 00E+0 -21.97574E+2 00E+0 00E+0
 
 Ag2(MoO4)(s)
-Ag2(MoO4) = +2.000Ag+      +1.000MoO4-2   
-      log_k       -11.46            
-      delta_h     +55.324   #kJ/mol 
-#     Enthalpy of formation: -840.744  kJ/mol  
-      -analytic 	-17.67651E-1   00.00000E+0    -28.89774E+2   00.00000E+0    00.00000E+0    
+Ag2(MoO4) = 2 Ag+ + MoO4-2
+      log_k -11.46
+      delta_h 55.324 #kJ/mol
+#     Enthalpy of formation: -840.744  kJ/mol
+      -analytic -17.67651E-1 00E+0 -28.89774E+2 00E+0 00E+0
 
 Ag2(SeO3)(s)
-Ag2(SeO3) = +2.000Ag+      +1.000SeO3-2   
-      log_k       -15.80            #05OLI/NOL
-      delta_h     +67.860   #kJ/mol 
+Ag2(SeO3) = 2 Ag+ + SeO3-2
+      log_k -15.8 #05OLI/NOL
+      delta_h 67.86 #kJ/mol
 #     Enthalpy of formation: -363.440  kJ/mol  05OLI/NOL
-      -analytic 	-39.11438E-1   00.00000E+0    -35.44575E+2   00.00000E+0    00.00000E+0    
+      -analytic -39.11438E-1 00E+0 -35.44575E+2 00E+0 00E+0
 
 Ag2(SeO4)(s)
-Ag2(SeO4) = +2.000Ag+      +1.000SeO4-2   
-      log_k       -7.86             #05OLI/NOL
-      delta_h     +30.590   #kJ/mol 
+Ag2(SeO4) = 2 Ag+ + SeO4-2
+      log_k -7.86 #05OLI/NOL
+      delta_h 30.59 #kJ/mol
 #     Enthalpy of formation: -422.510  kJ/mol  05OLI/NOL
-      -analytic 	-25.00862E-1   00.00000E+0    -15.97827E+2   00.00000E+0    00.00000E+0    
+      -analytic -25.00862E-1 00E+0 -15.97827E+2 00E+0 00E+0
 
 Ag2(SO4)(s)
-Ag2(SO4) = +2.000Ag+      +1.000SO4-2    
-      log_k       -5.01             
-      delta_h     +18.163   #kJ/mol 
-#     Enthalpy of formation: -715.922  kJ/mol  
-      -analytic 	-18.27979E-1   00.00000E+0    -94.87196E+1   00.00000E+0    00.00000E+0    
+Ag2(SO4) = 2 Ag+ + SO4-2
+      log_k -5.01
+      delta_h 18.163 #kJ/mol
+#     Enthalpy of formation: -715.922  kJ/mol
+      -analytic -18.27979E-1 00E+0 -94.87196E+1 00E+0 00E+0
 
 Ag2Se(alfa)
-Ag2Se = +2.000Ag+      -1.000H+       +1.000HSe-     
-      log_k       -42.85            
-      delta_h     +266.009  #kJ/mol 
-#     Enthalpy of formation: -40.129   kJ/mol  
-      -analytic 	37.52776E-1    00.00000E+0    -13.89462E+3   00.00000E+0    00.00000E+0    
+Ag2Se = 2 Ag+ - H+ + HSe-
+      log_k -42.85
+      delta_h 266.009 #kJ/mol
+#     Enthalpy of formation: -40.129   kJ/mol
+      -analytic 37.52776E-1 00E+0 -13.89462E+3 00E+0 00E+0
 
 Ag3(PO4)(s)
-Ag3(PO4) = +3.000Ag+      -2.000H+       +1.000H2(PO4)- 
-      log_k       +2.01             #03BÖT in 76SMI/MAR
-      -analytic 	20.10000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+Ag3(PO4) = 3 Ag+ - 2 H+ + H2(PO4)-
+      log_k 2.01 #03BÖT in 76SMI/MAR
+      -analytic 20.1E-1 00E+0 00E+0 00E+0 00E+0
 
 AgBr(s)
-AgBr = +1.000Ag+      +1.000Br-      
-      log_k       -12.29            
-      delta_h     +84.726   #kJ/mol 
-#     Enthalpy of formation: -100.345  kJ/mol  
-      -analytic 	25.53358E-1    00.00000E+0    -44.25547E+2   00.00000E+0    00.00000E+0    
+AgBr = Ag+ + Br-
+      log_k -12.29
+      delta_h 84.726 #kJ/mol
+#     Enthalpy of formation: -100.345  kJ/mol
+      -analytic 25.53358E-1 00E+0 -44.25547E+2 00E+0 00E+0
 
 AgCl(cr)
-AgCl = +1.000Ag+      +1.000Cl-      
-      log_k       -9.75             
-      delta_h     +65.720   #kJ/mol 
+AgCl = Ag+ + Cl-
+      log_k -9.75
+      delta_h 65.72 #kJ/mol
 #     Enthalpy of formation: -127.010  kJ/mol  92GRE/FUG
-      -analytic 	17.63650E-1    00.00000E+0    -34.32795E+2   00.00000E+0    00.00000E+0    
+      -analytic 17.6365E-1 00E+0 -34.32795E+2 00E+0 00E+0
 
 AgI(s)
-AgI = +1.000Ag+      +1.000I-       
-      log_k       -16.04            
-      delta_h     +110.764  #kJ/mol 
-#     Enthalpy of formation: -61.754   kJ/mol  
-      -analytic 	33.65020E-1    00.00000E+0    -57.85607E+2   00.00000E+0    00.00000E+0    
+AgI = Ag+ + I-
+      log_k -16.04
+      delta_h 110.764 #kJ/mol
+#     Enthalpy of formation: -61.754   kJ/mol
+      -analytic 33.6502E-1 00E+0 -57.85607E+2 00E+0 00E+0
 
 Al(cr)
-Al = +1.000Al+3     +3.000e-       
-      log_k       +85.43            
-      delta_h     -538.400  #kJ/mol 
+Al = Al+3 + 3 e-
+      log_k 85.43
+      delta_h -538.4 #kJ/mol
 #     Enthalpy of formation: +0.000    kJ/mol  95POK/HEL
-      -analytic 	-88.93631E-1   00.00000E+0    28.12259E+3    00.00000E+0    00.00000E+0    
+      -analytic -88.93631E-1 00E+0 28.12259E+3 00E+0 00E+0
 
 Al(PO4)(cr)
-Al(PO4) = +1.000Al+3     -2.000H+       +1.000H2(PO4)- 
-      log_k       -3.62             
-      delta_h     -18.200   #kJ/mol 
+Al(PO4) = Al+3 - 2 H+ + H2(PO4)-
+      log_k -3.62
+      delta_h -18.2 #kJ/mol
 #     Enthalpy of formation: -1822.800 kJ/mol  03-91 MINTEQL-PSI
-      -analytic 	-68.08503E-1   00.00000E+0    95.06522E+1    00.00000E+0    00.00000E+0    
+      -analytic -68.08503E-1 00E+0 95.06522E+1 00E+0 00E+0
 
 Al(PO4):2H2O(s)
-Al(PO4):2H2O = +1.000Al+3     -2.000H+       +1.000H2(PO4)- +2.000H2O      
-      log_k       -2.51             #620BRG91.025   ANDRA 21.10.94
-      -analytic 	-25.10000E-1   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+Al(PO4):2H2O = Al+3 - 2 H+ + H2(PO4)- + 2 H2O
+      log_k -2.51 #620BRG91.025 ANDRA 21.10.94
+      -analytic -25.1E-1 00E+0 00E+0 00E+0 00E+0
 
 Alabandite
-MnS = +1.000Mn+2     -1.000H+       +1.000HS-      
-      log_k       +0.90             #88CHA/NEW
-      -analytic 	90.00000E-2    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+MnS = Mn+2 - H+ + HS-
+      log_k 0.9 #88CHA/NEW
+      -analytic 90E-2 00E+0 00E+0 00E+0 00E+0
 
 Alamosite
-PbSiO3  = +1.000Pb+2     -2.000H+       +1.000H4(SiO4) -1.000H2O      
-      log_k       +6.17             
-      delta_h     -29.451   #kJ/mol 
+PbSiO3 = Pb+2 - 2 H+ + H4(SiO4) - H2O
+      log_k 6.17
+      delta_h -29.451 #kJ/mol
 #     Enthalpy of formation: -1144.993 kJ/mol  98CHA
-      -analytic 	10.10406E-1    00.00000E+0    15.38333E+2    00.00000E+0    00.00000E+0    
+      -analytic 10.10406E-1 00E+0 15.38333E+2 00E+0 00E+0
 
 Albite-high
-NaAlSi3O8 = +1.000Na+      +1.000Al+3     -4.000H+       +3.000H4(SiO4) -4.000H2O      
-      log_k       +4.14             
-      delta_h     -95.622   #kJ/mol 
+NaAlSi3O8 = Na+ + Al+3 - 4 H+ + 3 H4(SiO4) - 4 H2O
+      log_k 4.14
+      delta_h -95.622 #kJ/mol
 #     Enthalpy of formation: -3923.380 kJ/mol  99ARN/STE
-      -analytic 	-12.61226E+0   00.00000E+0    49.94685E+2    00.00000E+0    00.00000E+0    
+      -analytic -12.61226E+0 00E+0 49.94685E+2 00E+0 00E+0
 
 Albite-low
-NaAlSi3O8 = +1.000Na+      +1.000Al+3     -4.000H+       +3.000H4(SiO4) -4.000H2O      
-      log_k       +2.74             
-      delta_h     -82.812   #kJ/mol 
+NaAlSi3O8 = Na+ + Al+3 - 4 H+ + 3 H4(SiO4) - 4 H2O
+      log_k 2.74
+      delta_h -82.812 #kJ/mol
 #     Enthalpy of formation: -3936.190 kJ/mol  99ARN/STE
-      -analytic 	-11.76804E+0   00.00000E+0    43.25572E+2    00.00000E+0    00.00000E+0    
-      -Vm       100.070
+      -analytic -11.76804E+0 00E+0 43.25572E+2 00E+0 00E+0
+      -Vm 100.07
 
 Am(cr)
-Am = +1.000Am+3     +3.000e-       
-      log_k       +104.89           
-      delta_h     -616.700  #kJ/mol 
+Am = Am+3 + 3 e-
+      log_k 104.89
+      delta_h -616.7 #kJ/mol
 #     Enthalpy of formation: +0.000    kJ/mol  95SIL/BID
-      -analytic 	-31.51202E-1   00.00000E+0    32.21248E+3    00.00000E+0    00.00000E+0    
+      -analytic -31.51202E-1 00E+0 32.21248E+3 00E+0 00E+0
 
 Am(OH)3(am)
-Am(OH)3 = -3.000H+       +1.000Am+3     +3.000H2O      
-      log_k       +16.90            #03GUI/FAN, 83RAI/STR, 83EDE/BUC, 85NIT/EDE
-      -analytic 	16.90000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+Am(OH)3 = -3 H+ + Am+3 + 3 H2O
+      log_k 16.9 #03GUI/FAN, 83RAI/STR, 83EDE/BUC, 85NIT/EDE
+      -analytic 16.9E+0 00E+0 00E+0 00E+0 00E+0
 
 Am(OH)3(cr)
-Am(OH)3 = -3.000H+       +1.000Am+3     +3.000H2O      
-      log_k       +15.60            #03GUI/FAN, 82SIL, 88STA/KIM1
-      delta_h     -120.992  #kJ/mol 
-#     Enthalpy of formation: -1353.198 kJ/mol  
-      -analytic 	-55.96889E-1   00.00000E+0    63.19852E+2    00.00000E+0    00.00000E+0    
+Am(OH)3 = -3 H+ + Am+3 + 3 H2O
+      log_k 15.6 #03GUI/FAN, 82SIL, 88STA/KIM1
+      delta_h -120.992 #kJ/mol
+#     Enthalpy of formation: -1353.198 kJ/mol
+      -analytic -55.96889E-1 00E+0 63.19852E+2 00E+0 00E+0
 
 Am(PO4):0.5H2O(am)
-Am(PO4):0.5H2O = -2.000H+       +1.000Am+3     +1.000H2(PO4)- +0.500H2O      
-      log_k       -5.23             #95SIL/BID
-      -analytic 	-52.30000E-1   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+Am(PO4):0.5H2O = -2 H+ + Am+3 + H2(PO4)- + 0.5 H2O
+      log_k -5.23 #95SIL/BID
+      -analytic -52.3E-1 00E+0 00E+0 00E+0 00E+0
 
 Am2(CO3)3(s)
-Am2(CO3)3 = +2.000Am+3     +3.000CO3-2    
-      log_k       -33.40            #03GUI/FAN
-      -analytic 	-33.40000E+0   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+Am2(CO3)3 = 2 Am+3 + 3 CO3-2
+      log_k -33.4 #03GUI/FAN
+      -analytic -33.4E+0 00E+0 00E+0 00E+0 00E+0
 
 Am2O3(cr)
-Am2O3 = -6.000H+       +2.000Am+3     +3.000H2O      
-      log_k       +53.12            
-      delta_h     -400.490  #kJ/mol 
+Am2O3 = -6 H+ + 2 Am+3 + 3 H2O
+      log_k 53.12
+      delta_h -400.49 #kJ/mol
 #     Enthalpy of formation: -1690.400 kJ/mol  95SIL/BID
-      -analytic 	-17.04284E+0   00.00000E+0    20.91905E+3    00.00000E+0    00.00000E+0    
+      -analytic -17.04284E+0 00E+0 20.91905E+3 00E+0 00E+0
 
 AmBr3(cr)
-AmBr3 = +1.000Am+3     +3.000Br-      
-      log_k       +23.93            
-      delta_h     -176.930  #kJ/mol 
+AmBr3 = Am+3 + 3 Br-
+      log_k 23.93
+      delta_h -176.93 #kJ/mol
 #     Enthalpy of formation: -804.000  kJ/mol  03GUI/FAN
-      -analytic 	-70.66805E-1   00.00000E+0    92.41698E+2    00.00000E+0    00.00000E+0    
+      -analytic -70.66805E-1 00E+0 92.41698E+2 00E+0 00E+0
 
 AmCl3(cr)
-AmCl3 = +1.000Am+3     +3.000Cl-      
-      log_k       +15.29            
-      delta_h     -140.140  #kJ/mol 
+AmCl3 = Am+3 + 3 Cl-
+      log_k 15.29
+      delta_h -140.14 #kJ/mol
 #     Enthalpy of formation: -977.800  kJ/mol  95SIL/BID
-      -analytic 	-92.61474E-1   00.00000E+0    73.20022E+2    00.00000E+0    00.00000E+0    
+      -analytic -92.61474E-1 00E+0 73.20022E+2 00E+0 00E+0
 
 AmCl6Cs2Na(cr)
-AmCl6Cs2Na = +1.000Na+      +2.000Cs+      +1.000Am+3     +6.000Cl-      
-      log_k       +12.56            
-      delta_h     -59.720   #kJ/mol 
+AmCl6Cs2Na = Na+ + 2 Cs+ + Am+3 + 6 Cl-
+      log_k 12.56
+      delta_h -59.72 #kJ/mol
 #     Enthalpy of formation: -2315.800 kJ/mol  03GUI/FAN
-      -analytic 	20.97505E-1    00.00000E+0    31.19393E+2    00.00000E+0    00.00000E+0    
+      -analytic 20.97505E-1 00E+0 31.19393E+2 00E+0 00E+0
 
 AmCO3OH(cr)
-Am(CO3)(OH) = -1.000H+       +1.000Am+3     +1.000CO3-2    +1.000H2O      
-      log_k       -11.51            
-      delta_h     -25.260   #kJ/mol 
+Am(CO3)(OH) = - H+ + Am+3 + CO3-2 + H2O
+      log_k -11.51
+      delta_h -25.26 #kJ/mol
 #     Enthalpy of formation: -1552.500 kJ/mol  05ROR/FUG
-      -analytic 	-15.93536E+0   00.00000E+0    13.19422E+2    00.00000E+0    00.00000E+0    
+      -analytic -15.93536E+0 00E+0 13.19422E+2 00E+0 00E+0
 
 AmCO3OH(s)
-Am(CO3)(OH) = -1.000H+       +1.000Am+3     +1.000CO3-2    +1.000H2O      
-      log_k       -6.20             #03GUI/FAN
-      -analytic 	-62.00000E-1   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+Am(CO3)(OH) = - H+ + Am+3 + CO3-2 + H2O
+      log_k -6.2 #03GUI/FAN
+      -analytic -62E-1 00E+0 00E+0 00E+0 00E+0
 
 AmCO3OH:0.5H2O(s)
-Am(CO3)(OH):0.5H2O = -1.000H+       +1.000Am+3     +1.000CO3-2    +1.500H2O      
-      log_k       -8.40             #03GUI/FAN
-      delta_h     -37.775   #kJ/mol 
+Am(CO3)(OH):0.5H2O = - H+ + Am+3 + CO3-2 + 1.5 H2O
+      log_k -8.4 #03GUI/FAN
+      delta_h -37.775 #kJ/mol
 #     Enthalpy of formation: -1682.900 kJ/mol  03GUI/FAN
-      -analytic 	-15.01790E+0   00.00000E+0    19.73126E+2    00.00000E+0    00.00000E+0    
+      -analytic -15.0179E+0 00E+0 19.73126E+2 00E+0 00E+0
 
 Amesite
-Mg4Al4Si2O10(OH)8 = +4.000Mg+2     +4.000Al+3     -20.000H+      +2.000H4(SiO4) +10.000H2O     
-      log_k       +69.39            
-      delta_h     -766.388  #kJ/mol 
+Mg4Al4Si2O10(OH)8 = 4 Mg+2 + 4 Al+3 - 20 H+ + 2 H4(SiO4) + 10 H2O
+      log_k 69.39
+      delta_h -766.388 #kJ/mol
 #     Enthalpy of formation: -9035.900 kJ/mol  05VID/PAR
-      -analytic 	-64.87541E+0   00.00000E+0    40.03123E+3    00.00000E+0    00.00000E+0    
-      -Vm       205.200
+      -analytic -64.87541E+0 00E+0 40.03123E+3 00E+0 00E+0
+      -Vm 205.2
 
 Amesite-Fe
-Fe4Al4Si2O10(OH)8 = +4.000Fe+2     +4.000Al+3     -20.000H+      +2.000H4(SiO4) +10.000H2O     
-      log_k       +57.10            
-      delta_h     -688.008  #kJ/mol 
+Fe4Al4Si2O10(OH)8 = 4 Fe+2 + 4 Al+3 - 20 H+ + 2 H4(SiO4) + 10 H2O
+      log_k 57.1
+      delta_h -688.008 #kJ/mol
 #     Enthalpy of formation: -7607.460 kJ/mol  05VID/PAR
-      -analytic 	-63.43383E+0   00.00000E+0    35.93716E+3    00.00000E+0    00.00000E+0    
-      -Vm       209.000
+      -analytic -63.43383E+0 00E+0 35.93716E+3 00E+0 00E+0
+      -Vm 209
 
 AmF3(cr)
-AmF3 = +1.000Am+3     +3.000F-       
-      log_k       -13.40            
-      delta_h     -28.750   #kJ/mol 
+AmF3 = Am+3 + 3 F-
+      log_k -13.4
+      delta_h -28.75 #kJ/mol
 #     Enthalpy of formation: -1594.000 kJ/mol  03GUI/FAN
-      -analytic 	-18.43678E+0   00.00000E+0    15.01717E+2    00.00000E+0    00.00000E+0    
+      -analytic -18.43678E+0 00E+0 15.01717E+2 00E+0 00E+0
 
 AmI3(cr)
-AmI3 = +1.000Am+3     +3.000I-       
-      log_k       +25.30            
-      delta_h     -172.040  #kJ/mol 
+AmI3 = Am+3 + 3 I-
+      log_k 25.3
+      delta_h -172.04 #kJ/mol
 #     Enthalpy of formation: -615.000  kJ/mol  03GUI/FAN
-      -analytic 	-48.40114E-1   00.00000E+0    89.86275E+2    00.00000E+0    00.00000E+0    
+      -analytic -48.40114E-1 00E+0 89.86275E+2 00E+0 00E+0
 
 AmO2(cr)
-AmO2 = -4.000H+       +1.000Am+3     -1.000e-       +2.000H2O      
-      log_k       +34.33            
-      delta_h     -256.160  #kJ/mol 
+AmO2 = -4 H+ + Am+3 - e- + 2 H2O
+      log_k 34.33
+      delta_h -256.16 #kJ/mol
 #     Enthalpy of formation: -932.200  kJ/mol  95SIL/BID
-      -analytic 	-10.54731E+0   00.00000E+0    13.38017E+3    00.00000E+0    00.00000E+0    
+      -analytic -10.54731E+0 00E+0 13.38017E+3 00E+0 00E+0
 
 AmO2OH(am)
-AmO2OH = -1.000H+       +1.000AmO2+    +1.000H2O      
-      log_k       +5.30             #03GUI/FAN
-      -analytic 	53.00000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+AmO2OH = - H+ + AmO2+ + H2O
+      log_k 5.3 #03GUI/FAN
+      -analytic 53E-1 00E+0 00E+0 00E+0 00E+0
 
 AmOBr(cr)
-AmOBr = -2.000H+       +1.000Am+3     +1.000Br-      +1.000H2O      
-      log_k       +15.98            
-      delta_h     -136.940  #kJ/mol 
+AmOBr = -2 H+ + Am+3 + Br- + H2O
+      log_k 15.98
+      delta_h -136.94 #kJ/mol
 #     Enthalpy of formation: -887.000  kJ/mol  03GUI/FAN
-      -analytic 	-80.10858E-1   00.00000E+0    71.52874E+2    00.00000E+0    00.00000E+0    
+      -analytic -80.10858E-1 00E+0 71.52874E+2 00E+0 00E+0
 
 AmOCl(cr)
-AmOCl = -2.000H+       +1.000Am+3     +1.000Cl-      +1.000H2O      
-      log_k       +12.26            
-      delta_h     -119.810  #kJ/mol 
+AmOCl = -2 H+ + Am+3 + Cl- + H2O
+      log_k 12.26
+      delta_h -119.81 #kJ/mol
 #     Enthalpy of formation: -949.800  kJ/mol  95SIL/BID
-      -analytic 	-87.29811E-1   00.00000E+0    62.58112E+2    00.00000E+0    00.00000E+0    
+      -analytic -87.29811E-1 00E+0 62.58112E+2 00E+0 00E+0
 
 Analcime
-Na0.99Al0.99Si2.01O6:H2O = +0.990Na+      +0.990Al+3     -3.960H+       +2.010H4(SiO4) -1.040H2O      
-      log_k       +6.64             
-      delta_h     -102.689  #kJ/mol 
+Na0.99Al0.99Si2.01O6:H2O = 0.99 Na+ + 0.99 Al+3 - 3.96 H+ + 2.01 H4(SiO4) - 1.04 H2O
+      log_k 6.64
+      delta_h -102.689 #kJ/mol
 #     Enthalpy of formation: -3308.000 kJ/mol  04NEU/HOV
-      -analytic 	-11.35034E+0   00.00000E+0    53.63820E+2    00.00000E+0    00.00000E+0    
-      -Vm       97.090
+      -analytic -11.35034E+0 00E+0 53.6382E+2 00E+0 00E+0
+      -Vm 97.09
 
 Andersonite
-Na2CaUO2(CO3)3:6H2O = +1.000Ca+2     +2.000Na+      +1.000UO2+2    +3.000CO3-2    +6.000H2O      
-      log_k       -31.80            #19LEE/AMA
-      -analytic 	-31.80000E+0   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+Na2CaUO2(CO3)3:6H2O = Ca+2 + 2 Na+ + UO2+2 + 3 CO3-2 + 6 H2O
+      log_k -31.8 #19LEE/AMA
+      -analytic -31.8E+0 00E+0 00E+0 00E+0 00E+0
 
 Anglesite
-Pb(SO4) = +1.000Pb+2     +1.000SO4-2    
-      log_k       -7.85             
-      delta_h     +11.550   #kJ/mol 
+Pb(SO4) = Pb+2 + SO4-2
+      log_k -7.85
+      delta_h 11.55 #kJ/mol
 #     Enthalpy of formation: -919.970  kJ/mol  89COX/WAG
-      -analytic 	-58.26527E-1   00.00000E+0    -60.32985E+1   00.00000E+0    00.00000E+0    
+      -analytic -58.26527E-1 00E+0 -60.32985E+1 00E+0 00E+0
 
 Anhydrite
-Ca(SO4)  = +1.000Ca+2     +1.000SO4-2    
-      log_k       -4.44             
-      delta_h     -17.940   #kJ/mol 
+Ca(SO4) = Ca+2 + SO4-2
+      log_k -4.44
+      delta_h -17.94 #kJ/mol
 #     Enthalpy of formation: -1434.400 kJ/mol  95ROB/HEM
-      -analytic 	-75.82953E-1   00.00000E+0    93.70715E+1    00.00000E+0    00.00000E+0    
-      -Vm       46.010
+      -analytic -75.82953E-1 00E+0 93.70715E+1 00E+0 00E+0
+      -Vm 46.01
 
 Annite
-KFe3Si3AlO10(OH)2 = +1.000K+       +3.000Fe+2     +1.000Al+3     -10.000H+      +3.000H4(SiO4) 
-      log_k       +32.82            
-      delta_h     -314.037  #kJ/mol 
+KFe3Si3AlO10(OH)2 = K+ + 3 Fe+2 + Al+3 - 10 H+ + 3 H4(SiO4)
+      log_k 32.82
+      delta_h -314.037 #kJ/mol
 #     Enthalpy of formation: -5130.970 kJ/mol  95DAC/BEN
-      -analytic 	-22.19692E+0   00.00000E+0    16.40329E+3    00.00000E+0    00.00000E+0    
-      -Vm       154.300
+      -analytic -22.19692E+0 00E+0 16.40329E+3 00E+0 00E+0
+      -Vm 154.3
 
 Anorthite
-CaAl2Si2O8 = +1.000Ca+2     +2.000Al+3     -8.000H+       +2.000H4(SiO4) 
-      log_k       +25.31            
-      delta_h     -314.358  #kJ/mol 
+CaAl2Si2O8 = Ca+2 + 2 Al+3 - 8 H+ + 2 H4(SiO4)
+      log_k 25.31
+      delta_h -314.358 #kJ/mol
 #     Enthalpy of formation: -4227.830 kJ/mol  99ARN/STE
-      -analytic 	-29.76316E+0   00.00000E+0    16.42006E+3    00.00000E+0    00.00000E+0    
+      -analytic -29.76316E+0 00E+0 16.42006E+3 00E+0 00E+0
 
 Antarcticite
-CaCl2:6H2O = +1.000Ca+2     +2.000Cl-      +6.000H2O      
-      log_k       +3.94             
-      delta_h     +13.990   #kJ/mol 
+CaCl2:6H2O = Ca+2 + 2 Cl- + 6 H2O
+      log_k 3.94
+      delta_h 13.99 #kJ/mol
 #     Enthalpy of formation: -2606.130 kJ/mol  87GAR/PAR
-      -analytic 	63.90943E-1    00.00000E+0    -73.07486E+1   00.00000E+0    00.00000E+0    
+      -analytic 63.90943E-1 00E+0 -73.07486E+1 00E+0 00E+0
 
 Antigorite
-Mg48Si34O85(OH)62 = +48.000Mg+2    -96.000H+      +34.000H4(SiO4) +11.000H2O     
-      log_k       +499.89           
-      delta_h     -3822.746 #kJ/mol 
+Mg48Si34O85(OH)62 = 48 Mg+2 - 96 H+ + 34 H4(SiO4) + 11 H2O
+      log_k 499.89
+      delta_h -3822.746 #kJ/mol
 #     Enthalpy of formation: -71417.980kJ/mol  98HOL/POW
-      -analytic 	-16.98264E+1   00.00000E+0    19.96759E+4    00.00000E+0    00.00000E+0    
-      -Vm       1754.800
+      -analytic -16.98264E+1 00E+0 19.96759E+4 00E+0 00E+0
+      -Vm 1754.8
 
 Antlerite
-Cu3SO4(OH)4 = +3.000Cu+2     -4.000H+       +1.000SO4-2    +4.000H2O      
-      log_k       +8.91             
-      delta_h     -117.063  #kJ/mol 
-#     Enthalpy of formation: -1740.896 kJ/mol  
-      -analytic 	-11.59856E+0   00.00000E+0    61.14626E+2    00.00000E+0    00.00000E+0    
+Cu3SO4(OH)4 = 3 Cu+2 - 4 H+ + SO4-2 + 4 H2O
+      log_k 8.91
+      delta_h -117.063 #kJ/mol
+#     Enthalpy of formation: -1740.896 kJ/mol
+      -analytic -11.59856E+0 00E+0 61.14626E+2 00E+0 00E+0
 
 Aragonite
-CaCO3  = +1.000Ca+2     +1.000CO3-2    
-      log_k       -8.31             
-      delta_h     -10.454   #kJ/mol 
+CaCO3 = Ca+2 + CO3-2
+      log_k -8.31
+      delta_h -10.454 #kJ/mol
 #     Enthalpy of formation: -1207.776 kJ/mol  87GAR/PAR
-      -analytic 	-10.14146E+0   00.00000E+0    54.60504E+1    00.00000E+0    00.00000E+0    
-      -Vm       34.150
+      -analytic -10.14146E+0 00E+0 54.60504E+1 00E+0 00E+0
+      -Vm 34.15
 
 Arcanite
-K2SO4  = +2.000K+       +1.000SO4-2    
-      log_k       -1.85             
-      delta_h     +24.080   #kJ/mol 
+K2SO4 = 2 K+ + SO4-2
+      log_k -1.85
+      delta_h 24.08 #kJ/mol
 #     Enthalpy of formation: -1437.700 kJ/mol  95ROB/HEM
-      -analytic 	23.68635E-1    00.00000E+0    -12.57786E+2   00.00000E+0    00.00000E+0    
-      -Vm       65.500
+      -analytic 23.68635E-1 00E+0 -12.57786E+2 00E+0 00E+0
+      -Vm 65.5
 
 Artinite
-Mg2(CO3)(OH)2:3H2O = +2.000Mg+2     -2.000H+       +1.000CO3-2    +5.000H2O      
-      log_k       +9.81             
-      delta_h     -117.780  #kJ/mol 
+Mg2(CO3)(OH)2:3H2O = 2 Mg+2 - 2 H+ + CO3-2 + 5 H2O
+      log_k 9.81
+      delta_h -117.78 #kJ/mol
 #     Enthalpy of formation: -2920.600 kJ/mol  73HEM/ROB
-      -analytic 	-10.82417E+0   00.00000E+0    61.52078E+2    00.00000E+0    00.00000E+0    
+      -analytic -10.82417E+0 00E+0 61.52078E+2 00E+0 00E+0
 
 As(cr)
-As = +8.000H+       +5.000e-       +1.000AsO4-3   -4.000H2O      
-      log_k       -52.59            
-      delta_h     +255.180  #kJ/mol 
+As = 8 H+ + 5 e- + AsO4-3 - 4 H2O
+      log_k -52.59
+      delta_h 255.18 #kJ/mol
 #     Enthalpy of formation: +0.000    kJ/mol  09RAN/FUG
-      -analytic 	-78.84383E-1   00.00000E+0    -13.32898E+3   00.00000E+0    00.00000E+0    
+      -analytic -78.84383E-1 00E+0 -13.32898E+3 00E+0 00E+0
 
 As2O5(s)
-As2O5 = +6.000H+       +2.000AsO4-3   -3.000H2O      
-      log_k       -35.34            
-      delta_h     +10.640   #kJ/mol 
+As2O5 = 6 H+ + 2 AsO4-3 - 3 H2O
+      log_k -35.34
+      delta_h 10.64 #kJ/mol
 #     Enthalpy of formation: -929.430  kJ/mol  65BEE/MOR
-      -analytic 	-33.47595E+0   00.00000E+0    -55.57659E+1   00.00000E+0    00.00000E+0    
+      -analytic -33.47595E+0 00E+0 -55.57659E+1 00E+0 00E+0
 
 Azurite
-Cu3(CO3)2(OH)2 = +3.000Cu+2     -2.000H+       +2.000CO3-2    +2.000H2O      
-      log_k       -16.91            #91BAL/NOR in 07POW/BRO
-      delta_h     -55.087   #kJ/mol 
-#     Enthalpy of formation: -1672.333 kJ/mol  
-      -analytic 	-26.56083E+0   00.00000E+0    28.77394E+2    00.00000E+0    00.00000E+0    
+Cu3(CO3)2(OH)2 = 3 Cu+2 - 2 H+ + 2 CO3-2 + 2 H2O
+      log_k -16.91 #91BAL/NOR in 07POW/BRO
+      delta_h -55.087 #kJ/mol
+#     Enthalpy of formation: -1672.333 kJ/mol
+      -analytic -26.56083E+0 00E+0 28.77394E+2 00E+0 00E+0
 
 B(cr)
-B = +4.000H+       +3.000e-       +1.000B(OH)4-  -4.000H2O      
-      log_k       +35.93            
-      delta_h     -201.796  #kJ/mol 
+B = 4 H+ + 3 e- + B(OH)4- - 4 H2O
+      log_k 35.93
+      delta_h -201.796 #kJ/mol
 #     Enthalpy of formation: +0.000    kJ/mol  92GRE/FUG
-      -analytic 	57.68584E-2    00.00000E+0    10.54054E+3    00.00000E+0    00.00000E+0    
+      -analytic 57.68584E-2 00E+0 10.54054E+3 00E+0 00E+0
 
 B(OH)3(cr)
-B(OH)3 = +1.000H+       +1.000B(OH)4-  -1.000H2O      
-      log_k       -9.31             
-      delta_h     +35.514   #kJ/mol 
+B(OH)3 = H+ + B(OH)4- - H2O
+      log_k -9.31
+      delta_h 35.514 #kJ/mol
 #     Enthalpy of formation: -1094.800 kJ/mol  01LEM/FUG
-      -analytic 	-30.88214E-1   00.00000E+0    -18.55025E+2   00.00000E+0    00.00000E+0    
+      -analytic -30.88214E-1 00E+0 -18.55025E+2 00E+0 00E+0
 
 B2O3(am)
-B2O3 = +2.000H+       +2.000B(OH)4-  -5.000H2O      
-      log_k       -10.63            
-      delta_h     -6.712    #kJ/mol 
-#     Enthalpy of formation: -1254.371 kJ/mol  
-      -analytic 	-11.80589E+0   00.00000E+0    35.05922E+1    00.00000E+0    00.00000E+0    
+B2O3 = 2 H+ + 2 B(OH)4- - 5 H2O
+      log_k -10.63
+      delta_h -6.712 #kJ/mol
+#     Enthalpy of formation: -1254.371 kJ/mol
+      -analytic -11.80589E+0 00E+0 35.05922E+1 00E+0 00E+0
 
 B2O3(cr)
-B2O3 = +2.000H+       +2.000B(OH)4-  -5.000H2O      
-      log_k       -12.74            
-      delta_h     +12.418   #kJ/mol 
+B2O3 = 2 H+ + 2 B(OH)4- - 5 H2O
+      log_k -12.74
+      delta_h 12.418 #kJ/mol
 #     Enthalpy of formation: -1273.500 kJ/mol  01LEM/FUG
-      -analytic 	-10.56446E+0   00.00000E+0    -64.86373E+1   00.00000E+0    00.00000E+0    
+      -analytic -10.56446E+0 00E+0 -64.86373E+1 00E+0 00E+0
 
 Ba(cr)
-Ba = +1.000Ba+2     +2.000e-       
-      log_k       +97.70            
-      delta_h     -534.800  #kJ/mol 
+Ba = Ba+2 + 2 e-
+      log_k 97.7
+      delta_h -534.8 #kJ/mol
 #     Enthalpy of formation: +0.000    kJ/mol  92GRE/FUG
-      -analytic 	40.07062E-1    00.00000E+0    27.93455E+3    00.00000E+0    00.00000E+0    
+      -analytic 40.07062E-1 00E+0 27.93455E+3 00E+0 00E+0
 
 Ba(OH)2:8H2O(cr)
-Ba(OH)2:8H2O = +1.000Ba+2     -2.000H+       +10.000H2O     
-      log_k       +23.87            
-      delta_h     -52.506   #kJ/mol 
-#     Enthalpy of formation: -3340.591 kJ/mol  
-      -analytic 	14.67134E+0    00.00000E+0    27.42579E+2    00.00000E+0    00.00000E+0    
+Ba(OH)2:8H2O = Ba+2 - 2 H+ + 10 H2O
+      log_k 23.87
+      delta_h -52.506 #kJ/mol
+#     Enthalpy of formation: -3340.591 kJ/mol
+      -analytic 14.67134E+0 00E+0 27.42579E+2 00E+0 00E+0
 
 Ba(SeO3)(s)
-Ba(SeO3) = +1.000Ba+2     +1.000SeO3-2   
-      log_k       -6.50             #05OLI/NOL
-      delta_h     -5.260    #kJ/mol 
+Ba(SeO3) = Ba+2 + SeO3-2
+      log_k -6.5 #05OLI/NOL
+      delta_h -5.26 #kJ/mol
 #     Enthalpy of formation: -1036.700 kJ/mol  05OLI/NOL
-      -analytic 	-74.21512E-1   00.00000E+0    27.47489E+1    00.00000E+0    00.00000E+0    
+      -analytic -74.21512E-1 00E+0 27.47489E+1 00E+0 00E+0
 
 Ba(SeO4)(cr)
-Ba(SeO4) = +1.000Ba+2     +1.000SeO4-2   
-      log_k       -7.56             #05OLI/NOL
-      delta_h     +5.700    #kJ/mol 
+Ba(SeO4) = Ba+2 + SeO4-2
+      log_k -7.56 #05OLI/NOL
+      delta_h 5.7 #kJ/mol
 #     Enthalpy of formation: -1144.000 kJ/mol  05OLI/NOL
-      -analytic 	-65.61403E-1   00.00000E+0    -29.77317E+1   00.00000E+0    00.00000E+0    
+      -analytic -65.61403E-1 00E+0 -29.77317E+1 00E+0 00E+0
 
 BaCl2(cr)
-BaCl2 = +1.000Ba+2     +2.000Cl-      
-      log_k       +2.30             
-      delta_h     -13.760   #kJ/mol 
+BaCl2 = Ba+2 + 2 Cl-
+      log_k 2.3
+      delta_h -13.76 #kJ/mol
 #     Enthalpy of formation: -855.200  kJ/mol  95SIL/BID
-      -analytic 	-11.06485E-2   00.00000E+0    71.87349E+1    00.00000E+0    00.00000E+0    
+      -analytic -11.06485E-2 00E+0 71.87349E+1 00E+0 00E+0
 
 BaCl2:2H2O(s)
-BaCl2:2H2O = +1.000Ba+2     +2.000Cl-      +2.000H2O      
-      log_k       -0.34             
-      delta_h     +19.420   #kJ/mol 
-#     Enthalpy of formation: -1460.038 kJ/mol  
-      -analytic 	30.62238E-1    00.00000E+0    -10.14377E+2   00.00000E+0    00.00000E+0    
+BaCl2:2H2O = Ba+2 + 2 Cl- + 2 H2O
+      log_k -0.34
+      delta_h 19.42 #kJ/mol
+#     Enthalpy of formation: -1460.038 kJ/mol
+      -analytic 30.62238E-1 00E+0 -10.14377E+2 00E+0 00E+0
 
 BaCl2:H2O(s)
-BaCl2:H2O = +1.000Ba+2     +2.000Cl-      +1.000H2O      
-      log_k       +0.28             
-      delta_h     +5.747    #kJ/mol 
-#     Enthalpy of formation: -1160.536 kJ/mol  
-      -analytic 	12.86831E-1    00.00000E+0    -30.01867E+1   00.00000E+0    00.00000E+0    
+BaCl2:H2O = Ba+2 + 2 Cl- + H2O
+      log_k 0.28
+      delta_h 5.747 #kJ/mol
+#     Enthalpy of formation: -1160.536 kJ/mol
+      -analytic 12.86831E-1 00E+0 -30.01867E+1 00E+0 00E+0
 
 BaF2(cr)
-BaF2 = +1.000Ba+2     +2.000F-       
-      log_k       -6.32             
-      delta_h     +1.644    #kJ/mol 
-#     Enthalpy of formation: -1207.143 kJ/mol  
-      -analytic 	-60.31984E-1   00.00000E+0    -85.87210E+0   00.00000E+0    00.00000E+0    
+BaF2 = Ba+2 + 2 F-
+      log_k -6.32
+      delta_h 1.644 #kJ/mol
+#     Enthalpy of formation: -1207.143 kJ/mol
+      -analytic -60.31984E-1 00E+0 -85.8721E+0 00E+0 00E+0
 
 BaHPO4(s)
-BaHPO4 = +1.000Ba+2     -1.000H+       +1.000H2(PO4)- 
-      log_k       -0.19             #66SPI/MIK in 76SMI/MAR
-      delta_h     -22.800   #kJ/mol 
+BaHPO4 = Ba+2 - H+ + H2(PO4)-
+      log_k -0.19 #66SPI/MIK in 76SMI/MAR
+      delta_h -22.8 #kJ/mol
 #     Enthalpy of formation: -1814.600 kJ/mol  82WAG/EVA
-      -analytic 	-41.84389E-1   00.00000E+0    11.90927E+2    00.00000E+0    00.00000E+0    
+      -analytic -41.84389E-1 00E+0 11.90927E+2 00E+0 00E+0
 
 BaMoO4(s)
-BaMoO4 = +1.000Ba+2     +1.000MoO4-2   
-      log_k       -7.83             
-      delta_h     +13.779   #kJ/mol 
-#     Enthalpy of formation: -1545.578 kJ/mol  
-      -analytic 	-54.16023E-1   00.00000E+0    -71.97273E+1   00.00000E+0    00.00000E+0    
+BaMoO4 = Ba+2 + MoO4-2
+      log_k -7.83
+      delta_h 13.779 #kJ/mol
+#     Enthalpy of formation: -1545.578 kJ/mol
+      -analytic -54.16023E-1 00E+0 -71.97273E+1 00E+0 00E+0
 
 BaO(cr)
-BaO = +1.000Ba+2     -2.000H+       +1.000H2O      
-      log_k       +48.07            
-      delta_h     -272.530  #kJ/mol 
+BaO = Ba+2 - 2 H+ + H2O
+      log_k 48.07
+      delta_h -272.53 #kJ/mol
 #     Enthalpy of formation: -548.100  kJ/mol  95SIL/BID
-      -analytic 	32.47935E-2    00.00000E+0    14.23523E+3    00.00000E+0    00.00000E+0    
+      -analytic 32.47935E-2 00E+0 14.23523E+3 00E+0 00E+0
 
 Barite
-Ba(SO4) = +1.000Ba+2     +1.000SO4-2    
-      log_k       -9.97             #85LAN/MEL in 90NOR/PLU; Uncertainty to include available data.
-      delta_h     +26.460   #kJ/mol 85LAN/MEL in 90NOR/PLU
-#     Enthalpy of formation: -1470.600 kJ/mol  
-      -analytic 	-53.34407E-1   00.00000E+0    -13.82102E+2   00.00000E+0    00.00000E+0    
-      -Vm       52.100
+Ba(SO4) = Ba+2 + SO4-2
+      log_k -9.97 #85LAN/MEL in 90NOR/PLU; Uncertainty to include available data.
+      delta_h 26.46 #kJ/mol 85LAN/MEL in 90NOR/PLU
+#     Enthalpy of formation: -1470.600 kJ/mol
+      -analytic -53.34407E-1 00E+0 -13.82102E+2 00E+0 00E+0
+      -Vm 52.1
 
 BaS(s)
-BaS = +1.000Ba+2     -1.000H+       +1.000HS-      
-      log_k       +15.66            
-      delta_h     -90.248   #kJ/mol 
-#     Enthalpy of formation: -460.852  kJ/mol  
-      -analytic 	-15.07709E-2   00.00000E+0    47.13981E+2    00.00000E+0    00.00000E+0    
+BaS = Ba+2 - H+ + HS-
+      log_k 15.66
+      delta_h -90.248 #kJ/mol
+#     Enthalpy of formation: -460.852  kJ/mol
+      -analytic -15.07709E-2 00E+0 47.13981E+2 00E+0 00E+0
 
 Bassanite
-CaSO4:0.5H2O = +1.000Ca+2     +1.000SO4-2    +0.500H2O      
-      log_k       -3.92             #06BLA/PIA
-      delta_h     -17.358   #kJ/mol 
-#     Enthalpy of formation: -1577.897 kJ/mol  
-      -analytic 	-69.60991E-1   00.00000E+0    90.66715E+1    00.00000E+0    00.00000E+0    
+CaSO4:0.5H2O = Ca+2 + SO4-2 + 0.5 H2O
+      log_k -3.92 #06BLA/PIA
+      delta_h -17.358 #kJ/mol
+#     Enthalpy of formation: -1577.897 kJ/mol
+      -analytic -69.60991E-1 00E+0 90.66715E+1 00E+0 00E+0
 
 Bassetite
-Fe(UO2)2(PO4)2 = +1.000Fe+2     +2.000UO2+2    -4.000H+       +2.000H2(PO4)- 
-      log_k       -1.07             #65MUT/HIR
-      delta_h     -36.645   #kJ/mol 
-#     Enthalpy of formation: -4696.849 kJ/mol  
-      -analytic 	-74.89928E-1   00.00000E+0    19.14102E+2    00.00000E+0    00.00000E+0    
+Fe(UO2)2(PO4)2 = Fe+2 + 2 UO2+2 - 4 H+ + 2 H2(PO4)-
+      log_k -1.07 #65MUT/HIR
+      delta_h -36.645 #kJ/mol
+#     Enthalpy of formation: -4696.849 kJ/mol
+      -analytic -74.89928E-1 00E+0 19.14102E+2 00E+0 00E+0
 
 Be(cr)
-Be = +2.000e-       +1.000Be+2     
-      log_k       +66.62            
-      delta_h     -382.800  #kJ/mol 
+Be = 2 e- + Be+2
+      log_k 66.62
+      delta_h -382.8 #kJ/mol
 #     Enthalpy of formation: +0.000    kJ/mol  89COX/WAG
-      -analytic 	-44.36812E-2   00.00000E+0    19.99504E+3    00.00000E+0    00.00000E+0    
+      -analytic -44.36812E-2 00E+0 19.99504E+3 00E+0 00E+0
 
 Be(OH)2(alpha,cr)
-Be(OH)2 = -2.000H+       +2.000H2O      +1.000Be+2     
-      log_k       +6.90             #20ÇEV/GAO
-      delta_h     -51.812   #kJ/mol 
-#     Enthalpy of formation: -902.647  kJ/mol  
-      -analytic 	-21.77073E-1   00.00000E+0    27.06329E+2    00.00000E+0    00.00000E+0    
+Be(OH)2 = -2 H+ + 2 H2O + Be+2
+      log_k 6.9 #20ÇEV/GAO
+      delta_h -51.812 #kJ/mol
+#     Enthalpy of formation: -902.647  kJ/mol
+      -analytic -21.77073E-1 00E+0 27.06329E+2 00E+0 00E+0
 
 Be(OH)2(beta,cr)
-Be(OH)2 = -2.000H+       +2.000H2O      +1.000Be+2     
-      log_k       +5.90             #87BRU/GRE
-      delta_h     -45.603   #kJ/mol 
-#     Enthalpy of formation: -908.856  kJ/mol  
-      -analytic 	-20.89303E-1   00.00000E+0    23.82011E+2    00.00000E+0    00.00000E+0    
+Be(OH)2 = -2 H+ + 2 H2O + Be+2
+      log_k 5.9 #87BRU/GRE
+      delta_h -45.603 #kJ/mol
+#     Enthalpy of formation: -908.856  kJ/mol
+      -analytic -20.89303E-1 00E+0 23.82011E+2 00E+0 00E+0
 
 BeCl2(alpha,cr)
-BeCl2 = +2.000Cl-      +1.000Be+2     
-      log_k       +34.42            
-      delta_h     -226.030  #kJ/mol 
+BeCl2 = 2 Cl- + Be+2
+      log_k 34.42
+      delta_h -226.03 #kJ/mol
 #     Enthalpy of formation: -490.930  kJ/mol  98CHA
-      -analytic 	-51.78756E-1   00.00000E+0    11.80637E+3    00.00000E+0    00.00000E+0    
+      -analytic -51.78756E-1 00E+0 11.80637E+3 00E+0 00E+0
 
 BeCl2(beta,cr)
-BeCl2 = +2.000Cl-      +1.000Be+2     
-      log_k       +33.85            
-      delta_h     -220.738  #kJ/mol 
+BeCl2 = 2 Cl- + Be+2
+      log_k 33.85
+      delta_h -220.738 #kJ/mol
 #     Enthalpy of formation: -496.222  kJ/mol  98CHA
-      -analytic 	-48.21638E-1   00.00000E+0    11.52995E+3    00.00000E+0    00.00000E+0    
+      -analytic -48.21638E-1 00E+0 11.52995E+3 00E+0 00E+0
 
 Becquerelite(nat)
-Ca(UO2)6O4(OH)6:8H2O = +1.000Ca+2     +6.000UO2+2    -14.000H+      +18.000H2O     
-      log_k       +29.00            #97CAS/BRU
-      delta_h     -378.310  #kJ/mol 
+Ca(UO2)6O4(OH)6:8H2O = Ca+2 + 6 UO2+2 - 14 H+ + 18 H2O
+      log_k 29 #97CAS/BRU
+      delta_h -378.31 #kJ/mol
 #     Enthalpy of formation: -11423.630kJ/mol  99CHE/EWI
-      -analytic 	-37.27707E+0   00.00000E+0    19.76051E+3    00.00000E+0    00.00000E+0    
+      -analytic -37.27707E+0 00E+0 19.76051E+3 00E+0 00E+0
 
 Becquerelite(syn)
-Ca(UO2)6O4(OH)6:8H2O = +1.000Ca+2     +6.000UO2+2    -14.000H+      +18.000H2O     
-      log_k       +40.50            #03GUI/FAN
-      -analytic 	40.50000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+Ca(UO2)6O4(OH)6:8H2O = Ca+2 + 6 UO2+2 - 14 H+ + 18 H2O
+      log_k 40.5 #03GUI/FAN
+      -analytic 40.5E+0 00E+0 00E+0 00E+0 00E+0
 
 BeF2(alfa,cr)
-BeF2 = +2.000F-       +1.000Be+2     
-      log_k       -6.32             
-      delta_h     -26.746   #kJ/mol 
+BeF2 = 2 F- + Be+2
+      log_k -6.32
+      delta_h -26.746 #kJ/mol
 #     Enthalpy of formation: -1026.754 kJ/mol  98CHA
-      -analytic 	-11.00570E+0   00.00000E+0    13.97041E+2    00.00000E+0    00.00000E+0    
+      -analytic -11.0057E+0 00E+0 13.97041E+2 00E+0 00E+0
 
 Beidellite_SBld-1
-Ca0.185K0.104(Si3.574Al0.426)(Al1.812Mg0.090Fe0.112)O10(OH)2 = +0.185Ca+2     +0.090Mg+2     +0.104K+       +0.112Fe+3     +2.238Al+3     -7.704H+       +3.574H4(SiO4) -2.296H2O      
-      log_k       +7.58             
-      delta_h     -224.605  #kJ/mol 
+Ca0.185K0.104(Si3.574Al0.426)(Al1.812Mg0.09Fe0.112)O10(OH)2 = 0.185 Ca+2 + 0.09 Mg+2 + 0.104 K+ + 0.112 Fe+3 + 2.238 Al+3 - 7.704 H+ + 3.574 H4(SiO4) - 2.296 H2O
+      log_k 7.58
+      delta_h -224.605 #kJ/mol
 #     Enthalpy of formation: -5720.690 kJ/mol  12GAI/BLA
-      -analytic 	-31.76911E+0   00.00000E+0    11.73194E+3    00.00000E+0    00.00000E+0    
-      -Vm       137.980
+      -analytic -31.76911E+0 00E+0 11.73194E+3 00E+0 00E+0
+      -Vm 137.98
 
 Beidellite_SBld-1(4.576H2O)
-Ca0.185K0.104Si3.574Al2.238Mg0.090Fe0.112O10(OH)2:4.576H2O = +0.185Ca+2     +0.090Mg+2     +0.104K+       +0.112Fe+3     +2.238Al+3     -7.704H+       +3.574H4(SiO4) +2.280H2O      
-      log_k       +4.26             
-      delta_h     -193.803  #kJ/mol 
+Ca0.185K0.104Si3.574Al2.238Mg0.09Fe0.112O10(OH)2:4.576H2O = 0.185 Ca+2 + 0.09 Mg+2 + 0.104 K+ + 0.112 Fe+3 + 2.238 Al+3 - 7.704 H+ + 3.574 H4(SiO4) + 2.28 H2O
+      log_k 4.26
+      delta_h -193.803 #kJ/mol
 #     Enthalpy of formation: -7059.450 kJ/mol  12GAI/BLA
-      -analytic 	-29.69283E+0   00.00000E+0    10.12304E+3    00.00000E+0    00.00000E+0    
-      -Vm       220.670
+      -analytic -29.69283E+0 00E+0 10.12304E+3 00E+0 00E+0
+      -Vm 220.67
 
 Beidellite-Ca
-Ca0.17Al2.34Si3.66O10(OH)2 = +0.170Ca+2     +2.340Al+3     -7.360H+       +3.660H4(SiO4) -2.640H2O      
-      log_k       +5.77             
-      delta_h     -207.635  #kJ/mol 
+Ca0.17Al2.34Si3.66O10(OH)2 = 0.17 Ca+2 + 2.34 Al+3 - 7.36 H+ + 3.66 H4(SiO4) - 2.64 H2O
+      log_k 5.77
+      delta_h -207.635 #kJ/mol
 #     Enthalpy of formation: -5737.910 kJ/mol  15BLA/VIE
-      -analytic 	-30.60609E+0   00.00000E+0    10.84553E+3    00.00000E+0    00.00000E+0    
-      -Vm       134.100
+      -analytic -30.60609E+0 00E+0 10.84553E+3 00E+0 00E+0
+      -Vm 134.1
 
 Beidellite-K
-K0.34Al2.34Si3.66O10(OH)2 = +0.340K+       +2.340Al+3     -7.360H+       +3.660H4(SiO4) -2.640H2O      
-      log_k       +4.60             
-      delta_h     -189.102  #kJ/mol 
+K0.34Al2.34Si3.66O10(OH)2 = 0.34 K+ + 2.34 Al+3 - 7.36 H+ + 3.66 H4(SiO4) - 2.64 H2O
+      log_k 4.6
+      delta_h -189.102 #kJ/mol
 #     Enthalpy of formation: -5749.860 kJ/mol  15BLA/VIE
-      -analytic 	-28.52925E+0   00.00000E+0    98.77485E+2    00.00000E+0    00.00000E+0    
-      -Vm       133.220
+      -analytic -28.52925E+0 00E+0 98.77485E+2 00E+0 00E+0
+      -Vm 133.22
 
 Beidellite-Mg
-Mg0.17Al2.34Si3.66O10(OH)2 = +0.170Mg+2     +2.340Al+3     -7.360H+       +3.660H4(SiO4) -2.640H2O      
-      log_k       +5.23             
-      delta_h     -208.815  #kJ/mol 
+Mg0.17Al2.34Si3.66O10(OH)2 = 0.17 Mg+2 + 2.34 Al+3 - 7.36 H+ + 3.66 H4(SiO4) - 2.64 H2O
+      log_k 5.23
+      delta_h -208.815 #kJ/mol
 #     Enthalpy of formation: -5723.810 kJ/mol  15BLA/VIE
-      -analytic 	-31.35282E+0   00.00000E+0    10.90717E+3    00.00000E+0    00.00000E+0    
-      -Vm       130.110
+      -analytic -31.35282E+0 00E+0 10.90717E+3 00E+0 00E+0
+      -Vm 130.11
 
 Beidellite-Na
-Na0.34Al2.34Si3.66O10(OH)2 = +0.340Na+      +2.340Al+3     -7.360H+       +3.660H4(SiO4) -2.640H2O      
-      log_k       +5.10             
-      delta_h     -197.720  #kJ/mol 
+Na0.34Al2.34Si3.66O10(OH)2 = 0.34 Na+ + 2.34 Al+3 - 7.36 H+ + 3.66 H4(SiO4) - 2.64 H2O
+      log_k 5.1
+      delta_h -197.72 #kJ/mol
 #     Enthalpy of formation: -5737.230 kJ/mol  15BLA/VIE
-      -analytic 	-29.53906E+0   00.00000E+0    10.32763E+3    00.00000E+0    00.00000E+0    
-      -Vm       132.490
+      -analytic -29.53906E+0 00E+0 10.32763E+3 00E+0 00E+0
+      -Vm 132.49
 
 BeO(cr)
-BeO = -2.000H+       +1.000H2O      +1.000Be+2     
-      log_k       +6.72             
-      delta_h     -60.276   #kJ/mol 
+BeO = -2 H+ + H2O + Be+2
+      log_k 6.72
+      delta_h -60.276 #kJ/mol
 #     Enthalpy of formation: -608.354  kJ/mol  98CHA
-      -analytic 	-38.39902E-1   00.00000E+0    31.48435E+2    00.00000E+0    00.00000E+0    
+      -analytic -38.39902E-1 00E+0 31.48435E+2 00E+0 00E+0
 
 Berlinite
-Al(PO4) = +1.000Al+3     -2.000H+       +1.000H2(PO4)- 
-      log_k       -0.57             #96FAL/REA
-      -analytic 	-57.00000E-2   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+Al(PO4) = Al+3 - 2 H+ + H2(PO4)-
+      log_k -0.57 #96FAL/REA
+      -analytic -57E-2 00E+0 00E+0 00E+0 00E+0
 
 Berndtite
-SnS2 = +1.000Sn+4     -2.000H+       +2.000HS-      
-      log_k       -37.56            
-      delta_h     +87.389   #kJ/mol 
+SnS2 = Sn+4 - 2 H+ + 2 HS-
+      log_k -37.56
+      delta_h 87.389 #kJ/mol
 #     Enthalpy of formation: -151.500  kJ/mol  12GAM/GAJ
-      -analytic 	-22.25010E+0   00.00000E+0    -45.64645E+2   00.00000E+0    00.00000E+0    
+      -analytic -22.2501E+0 00E+0 -45.64645E+2 00E+0 00E+0
 
 Berthierine(FeII)
-(Fe2Al)(SiAl)O5(OH)4 = +2.000Fe+2     +2.000Al+3     -10.000H+      +1.000H4(SiO4) +5.000H2O      
-      log_k       +34.61            
-      delta_h     -377.274  #kJ/mol 
+(Fe2Al)(SiAl)O5(OH)4 = 2 Fe+2 + 2 Al+3 - 10 H+ + H4(SiO4) + 5 H2O
+      log_k 34.61
+      delta_h -377.274 #kJ/mol
 #     Enthalpy of formation: -3770.460 kJ/mol  15BLA/VIE
-      -analytic 	-31.48557E+0   00.00000E+0    19.70639E+3    00.00000E+0    00.00000E+0    
-      -Vm       103.860
+      -analytic -31.48557E+0 00E+0 19.70639E+3 00E+0 00E+0
+      -Vm 103.86
 
 Berthierine(FeIII)
-(Fe2.34Fe0.33Al0.33)(Si1.34Al0.66)O5(OH)4 = +0.330Fe+3     +2.340Fe+2     +0.990Al+3     -8.640H+       +1.340H4(SiO4) +3.640H2O      
-      log_k       +28.85            
-      delta_h     -301.216  #kJ/mol 
+(Fe2.34Fe0.33Al0.33)(Si1.34Al0.66)O5(OH)4 = 0.33 Fe+3 + 2.34 Fe+2 + 0.99 Al+3 - 8.64 H+ + 1.34 H4(SiO4) + 3.64 H2O
+      log_k 28.85
+      delta_h -301.216 #kJ/mol
 #     Enthalpy of formation: -3458.030 kJ/mol  15BLA/VIE
-      -analytic 	-23.92078E+0   00.00000E+0    15.73361E+3    00.00000E+0    00.00000E+0    
-      -Vm       103.270
+      -analytic -23.92078E+0 00E+0 15.73361E+3 00E+0 00E+0
+      -Vm 103.27
 
 Berthierine_ISGS
-(Si1.332Al0.668)(Al0.976Fe0.182Fe1.44Mg0.157)O5(OH)4 = +0.157Mg+2     +0.182Fe+3     +1.440Fe+2     +1.644Al+3     -8.672H+       +1.332H4(SiO4) +3.672H2O      
-      log_k       +27.94            
-      delta_h     -319.002  #kJ/mol 
+(Si1.332Al0.668)(Al0.976Fe0.182Fe1.44Mg0.157)O5(OH)4 = 0.157 Mg+2 + 0.182 Fe+3 + 1.44 Fe+2 + 1.644 Al+3 - 8.672 H+ + 1.332 H4(SiO4) + 3.672 H2O
+      log_k 27.94
+      delta_h -319.002 #kJ/mol
 #     Enthalpy of formation: -3774.460 kJ/mol  13BLA/GAI2
-      -analytic 	-27.94675E+0   00.00000E+0    16.66263E+3    00.00000E+0    00.00000E+0    
-      -Vm       101.160
+      -analytic -27.94675E+0 00E+0 16.66263E+3 00E+0 00E+0
+      -Vm 101.16
 
 Berthierine_Lorraine
-Fe0.608Fe0.936Mg0.37Al1.052Si1.52O5(OH)4 = +0.370Mg+2     +0.936Fe+3     +0.608Fe+2     +1.052Al+3     -7.920H+       +1.520H4(SiO4) +2.920H2O      
-      log_k       +1.01             
-      delta_h     -163.677  #kJ/mol 
+Fe0.608Fe0.936Mg0.37Al1.052Si1.52O5(OH)4 = 0.37 Mg+2 + 0.936 Fe+3 + 0.608 Fe+2 + 1.052 Al+3 - 7.92 H+ + 1.52 H4(SiO4) + 2.92 H2O
+      log_k 1.01
+      delta_h -163.677 #kJ/mol
 #     Enthalpy of formation: -3732.900 kJ/mol  08GAI
-      -analytic 	-27.66498E+0   00.00000E+0    85.49445E+2    00.00000E+0    00.00000E+0    
-      -Vm       103.800
+      -analytic -27.66498E+0 00E+0 85.49445E+2 00E+0 00E+0
+      -Vm 103.8
 
 BeSO4(alfa,cr)
-BeSO4 = +1.000SO4-2    +1.000Be+2     
-      log_k       +6.12             
-      delta_h     -91.340   #kJ/mol 
+BeSO4 = SO4-2 + Be+2
+      log_k 6.12
+      delta_h -91.34 #kJ/mol
 #     Enthalpy of formation: -1200.800 kJ/mol  98CHA
-      -analytic 	-98.82081E-1   00.00000E+0    47.71020E+2    00.00000E+0    00.00000E+0    
+      -analytic -98.82081E-1 00E+0 47.7102E+2 00E+0 00E+0
 
 Bieberite
-CoSO4:7H2O = +1.000Co+2     +1.000SO4-2    +7.000H2O      
-      log_k       -2.35             
-      delta_h     +11.840   #kJ/mol 
+CoSO4:7H2O = Co+2 + SO4-2 + 7 H2O
+      log_k -2.35
+      delta_h 11.84 #kJ/mol
 #     Enthalpy of formation: -2979.590 kJ/mol  74NAU/RYZ
-      -analytic 	-27.57210E-2   00.00000E+0    -61.84463E+1   00.00000E+0    00.00000E+0    
+      -analytic -27.5721E-2 00E+0 -61.84463E+1 00E+0 00E+0
 
 Bischofite
-MgCl2:6H2O = +1.000Mg+2     +2.000Cl-      +6.000H2O      
-      log_k       +4.46             #84HAR/MOL
-      delta_h     -8.710    #kJ/mol 
+MgCl2:6H2O = Mg+2 + 2 Cl- + 6 H2O
+      log_k 4.46 #84HAR/MOL
+      delta_h -8.71 #kJ/mol
 #     Enthalpy of formation: -2507.430 kJ/mol  84HAR/MOL
-      -analytic 	29.34074E-1    00.00000E+0    45.49550E+1    00.00000E+0    00.00000E+0    
+      -analytic 29.34074E-1 00E+0 45.4955E+1 00E+0 00E+0
 
 Bloedite
-Na2Mg(SO4)2:4H2O = +1.000Mg+2     +2.000Na+      +2.000SO4-2    +4.000H2O      
-      log_k       -2.35             #84HAR/MOL
-      -analytic 	-23.50000E-1   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+Na2Mg(SO4)2:4H2O = Mg+2 + 2 Na+ + 2 SO4-2 + 4 H2O
+      log_k -2.35 #84HAR/MOL
+      -analytic -23.5E-1 00E+0 00E+0 00E+0 00E+0
 
 Boehmite
-AlO(OH) = +1.000Al+3     -3.000H+       +2.000H2O      
-      log_k       +7.62             
-      delta_h     -113.660  #kJ/mol 
+AlO(OH) = Al+3 - 3 H+ + 2 H2O
+      log_k 7.62
+      delta_h -113.66 #kJ/mol
 #     Enthalpy of formation: -996.400  kJ/mol  95ROB/HEM
-      -analytic 	-12.29238E+0   00.00000E+0    59.36875E+2    00.00000E+0    00.00000E+0    
+      -analytic -12.29238E+0 00E+0 59.36875E+2 00E+0 00E+0
 
 Br2(l)
-Br2 = -2.000e-       +2.000Br-      
-      log_k       -36.39            
-      delta_h     +242.820  #kJ/mol 
+Br2 = -2 e- + 2 Br-
+      log_k -36.39
+      delta_h 242.82 #kJ/mol
 #     Enthalpy of formation: +0.000    kJ/mol  89COX/WAG
-      -analytic 	61.50238E-1    00.00000E+0    -12.68337E+3   00.00000E+0    00.00000E+0    
+      -analytic 61.50238E-1 00E+0 -12.68337E+3 00E+0 00E+0
 
 Brochantite
-Cu4SO4(OH)6 = +4.000Cu+2     -6.000H+       +1.000SO4-2    +6.000H2O      
-      log_k       +15.54            
-      delta_h     -176.191  #kJ/mol 
-#     Enthalpy of formation: -2188.527 kJ/mol  
-      -analytic 	-15.32734E+0   00.00000E+0    92.03097E+2    00.00000E+0    00.00000E+0    
+Cu4SO4(OH)6 = 4 Cu+2 - 6 H+ + SO4-2 + 6 H2O
+      log_k 15.54
+      delta_h -176.191 #kJ/mol
+#     Enthalpy of formation: -2188.527 kJ/mol
+      -analytic -15.32734E+0 00E+0 92.03097E+2 00E+0 00E+0
 
 Brucite
-Mg(OH)2 = +1.000Mg+2     -2.000H+       +2.000H2O      
-      log_k       +17.10            #03ALT/MET
-      delta_h     -114.160  #kJ/mol 
+Mg(OH)2 = Mg+2 - 2 H+ + 2 H2O
+      log_k 17.1 #03ALT/MET
+      delta_h -114.16 #kJ/mol
 #     Enthalpy of formation: -924.500  kJ/mol  95ROB/HEM
-      -analytic 	-28.99973E-1   00.00000E+0    59.62992E+2    00.00000E+0    00.00000E+0    
-      -Vm       24.630
+      -analytic -28.99973E-1 00E+0 59.62992E+2 00E+0 00E+0
+      -Vm 24.63
 
 Brushite
-Ca(HPO4):2H2O = +1.000Ca+2     -1.000H+       +1.000H2(PO4)- +2.000H2O      
-      log_k       +0.60             #84NAN
-      delta_h     -7.375    #kJ/mol 
-#     Enthalpy of formation: -2409.884 kJ/mol  
-      -analytic 	-69.20445E-2   00.00000E+0    38.52231E+1    00.00000E+0    00.00000E+0    
+Ca(HPO4):2H2O = Ca+2 - H+ + H2(PO4)- + 2 H2O
+      log_k 0.6 #84NAN
+      delta_h -7.375 #kJ/mol
+#     Enthalpy of formation: -2409.884 kJ/mol
+      -analytic -69.20445E-2 00E+0 38.52231E+1 00E+0 00E+0
 
 Bunsenite
-NiO  = +1.000Ni+2     -2.000H+       +1.000H2O      
-      log_k       +12.48            
-      delta_h     -101.142  #kJ/mol 
+NiO = Ni+2 - 2 H+ + H2O
+      log_k 12.48
+      delta_h -101.142 #kJ/mol
 #     Enthalpy of formation: -239.700  kJ/mol  05GAM/BUG
-      -analytic 	-52.39318E-1   00.00000E+0    52.83015E+2    00.00000E+0    00.00000E+0    
+      -analytic -52.39318E-1 00E+0 52.83015E+2 00E+0 00E+0
 
 Burkeite
-Na6(CO3)(SO4)2 = +6.000Na+      +1.000CO3-2    +2.000SO4-2    
-      log_k       -0.77             #84HAR/MOL
-      -analytic 	-77.00000E-2   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+Na6(CO3)(SO4)2 = 6 Na+ + CO3-2 + 2 SO4-2
+      log_k -0.77 #84HAR/MOL
+      -analytic -77E-2 00E+0 00E+0 00E+0 00E+0
 
 C(cr)
-C = +6.000H+       +4.000e-       +1.000CO3-2    -3.000H2O      
-      log_k       -32.15            
-      delta_h     +182.260  #kJ/mol 
+C = 6 H+ + 4 e- + CO3-2 - 3 H2O
+      log_k -32.15
+      delta_h 182.26 #kJ/mol
 #     Enthalpy of formation: +0.000    kJ/mol  89COX/WAG
-      -analytic 	-21.94186E-2   00.00000E+0    -95.20103E+2   00.00000E+0    00.00000E+0    
+      -analytic -21.94186E-2 00E+0 -95.20103E+2 00E+0 00E+0
 
 C2SH(alpha)
-Ca2(HSiO4)(OH) = +2.000Ca+2     -4.000H+       +1.000H4(SiO4) +1.000H2O      
-      log_k       +35.54            
-      delta_h     -198.104  #kJ/mol 
+Ca2(HSiO4)(OH) = 2 Ca+2 - 4 H+ + H4(SiO4) + H2O
+      log_k 35.54
+      delta_h -198.104 #kJ/mol
 #     Enthalpy of formation: -2634.920 kJ/mol  10BLA/BOU1
-      -analytic 	83.36690E-2    00.00000E+0    10.34769E+3    00.00000E+0    00.00000E+0    
-      -Vm       71.120
+      -analytic 83.3669E-2 00E+0 10.34769E+3 00E+0 00E+0
+      -Vm 71.12
 
 C3AH6
-Ca3Al2(OH)12 = +3.000Ca+2     +2.000Al+3     -12.000H+      +12.000H2O     
-      log_k       +80.32            #10BLA/BOU2
-      delta_h     -584.260  #kJ/mol 
+Ca3Al2(OH)12 = 3 Ca+2 + 2 Al+3 - 12 H+ + 12 H2O
+      log_k 80.32 #10BLA/BOU2
+      delta_h -584.26 #kJ/mol
 #     Enthalpy of formation: -5551.500 kJ/mol  99SCH/NAV
-      -analytic 	-22.03796E+0   00.00000E+0    30.51803E+3    00.00000E+0    00.00000E+0    
-      -Vm       149.520
+      -analytic -22.03796E+0 00E+0 30.51803E+3 00E+0 00E+0
+      -Vm 149.52
 
 C3FH6
-Ca3Fe2(OH)12 = +3.000Ca+2     +2.000Fe+3     -12.000H+      +12.000H2O     
-      log_k       +72.33            
-      delta_h     -511.482  #kJ/mol 
+Ca3Fe2(OH)12 = 3 Ca+2 + 2 Fe+3 - 12 H+ + 12 H2O
+      log_k 72.33
+      delta_h -511.482 #kJ/mol
 #     Enthalpy of formation: -4647.590 kJ/mol  10BLA/BOU2
-      -analytic 	-17.27780E+0   00.00000E+0    26.71657E+3    00.00000E+0    00.00000E+0    
-      -Vm       154.500
+      -analytic -17.2778E+0 00E+0 26.71657E+3 00E+0 00E+0
+      -Vm 154.5
 
 C4AH13
-Ca4Al2(OH)14:6H2O = +4.000Ca+2     +2.000Al+3     -14.000H+      +20.000H2O     
-      log_k       +103.65           #10BLA/BOU2
-      delta_h     -647.400  #kJ/mol 
+Ca4Al2(OH)14:6H2O = 4 Ca+2 + 2 Al+3 - 14 H+ + 20 H2O
+      log_k 103.65 #10BLA/BOU2
+      delta_h -647.4 #kJ/mol
 #     Enthalpy of formation: -8318.000 kJ/mol  76HOU/STE
-      -analytic 	-97.69611E-1   00.00000E+0    33.81606E+3    00.00000E+0    00.00000E+0    
-      -Vm       269.200
+      -analytic -97.69611E-1 00E+0 33.81606E+3 00E+0 00E+0
+      -Vm 269.2
 
 C4FH13
-Ca4Fe2(OH)14:6H2O = +4.000Ca+2     +2.000Fe+3     -14.000H+      +20.000H2O     
-      log_k       +95.08            
-      delta_h     -571.312  #kJ/mol 
+Ca4Fe2(OH)14:6H2O = 4 Ca+2 + 2 Fe+3 - 14 H+ + 20 H2O
+      log_k 95.08
+      delta_h -571.312 #kJ/mol
 #     Enthalpy of formation: -7417.400 kJ/mol  10BLA/BOU2
-      -analytic 	-50.09566E-1   00.00000E+0    29.84170E+3    00.00000E+0    00.00000E+0    
-      -Vm       274.400
+      -analytic -50.09566E-1 00E+0 29.8417E+3 00E+0 00E+0
+      -Vm 274.4
 
 Ca(Adipate)(s)
-Ca(Adipate) = +1.000Ca+2     +1.000Adipate-2 
-      log_k       -3.30             #12GRI/GAR2
-      -analytic 	-33.00000E-1   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+Ca(Adipate) = Ca+2 + Adipate-2
+      log_k -3.3 #12GRI/GAR2
+      -analytic -33E-1 00E+0 00E+0 00E+0 00E+0
 
 Ca(cr)
-Ca = +1.000Ca+2     +2.000e-       
-      log_k       +96.85            
-      delta_h     -543.000  #kJ/mol 
+Ca = Ca+2 + 2 e-
+      log_k 96.85
+      delta_h -543 #kJ/mol
 #     Enthalpy of formation: +0.000    kJ/mol  89COX/WAG
-      -analytic 	17.20484E-1    00.00000E+0    28.36287E+3    00.00000E+0    00.00000E+0    
+      -analytic 17.20484E-1 00E+0 28.36287E+3 00E+0 00E+0
 
 Ca(HGlu)2(s)
-Ca(HGlu)2 = +1.000Ca+2     +2.000HGlu-    
-      log_k       -4.19             #99VAN/GLA
-      -analytic 	-41.90000E-1   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+Ca(HGlu)2 = Ca+2 + 2 HGlu-
+      log_k -4.19 #99VAN/GLA
+      -analytic -41.9E-1 00E+0 00E+0 00E+0 00E+0
 
 Ca(HIsa)2(cr)
-Ca(HIsa)2 = +1.000Ca+2     +2.000HIsa-    
-      log_k       -6.40             #05HUM/AND
-      -analytic 	-64.00000E-1   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+Ca(HIsa)2 = Ca+2 + 2 HIsa-
+      log_k -6.4 #05HUM/AND
+      -analytic -64E-1 00E+0 00E+0 00E+0 00E+0
 
 Ca(HPO4)(s)
-Ca(HPO4) = +1.000Ca+2     -1.000H+       +1.000H2(PO4)- 
-      log_k       +0.30             #84NAN
-      delta_h     -24.098   #kJ/mol 
-#     Enthalpy of formation: -1821.502 kJ/mol  
-      -analytic 	-39.21788E-1   00.00000E+0    12.58726E+2    00.00000E+0    00.00000E+0    
+Ca(HPO4) = Ca+2 - H+ + H2(PO4)-
+      log_k 0.3 #84NAN
+      delta_h -24.098 #kJ/mol
+#     Enthalpy of formation: -1821.502 kJ/mol
+      -analytic -39.21788E-1 00E+0 12.58726E+2 00E+0 00E+0
 
 Ca(NO3)2(s)
-Ca(NO3)2 = +1.000Ca+2     +2.000NO3-     
-      log_k       +5.89             #96FAL/REA
-      -analytic 	58.90000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+Ca(NO3)2 = Ca+2 + 2 NO3-
+      log_k 5.89 #96FAL/REA
+      -analytic 58.9E-1 00E+0 00E+0 00E+0 00E+0
 
 Ca(Ox):2H2O(s)
-Ca(Ox):2H2O = +1.000Ca+2     +1.000Ox-2     +2.000H2O      
-      log_k       -8.30             #05HUM/AND
-      delta_h     +25.200   #kJ/mol 05HUM/AND
-#     Enthalpy of formation: -1970.520 kJ/mol  
-      -analytic 	-38.85150E-1   00.00000E+0    -13.16288E+2   00.00000E+0    00.00000E+0    
+Ca(Ox):2H2O = Ca+2 + Ox-2 + 2 H2O
+      log_k -8.3 #05HUM/AND
+      delta_h 25.2 #kJ/mol 05HUM/AND
+#     Enthalpy of formation: -1970.520 kJ/mol
+      -analytic -38.8515E-1 00E+0 -13.16288E+2 00E+0 00E+0
 
 Ca(Ox):3H2O(s)
-Ca(Ox):3H2O = +1.000Ca+2     +1.000Ox-2     +3.000H2O      
-      log_k       -8.19             #05HUM/AND
-      delta_h     +29.700   #kJ/mol 05HUM/AND
-#     Enthalpy of formation: -2260.850 kJ/mol  
-      -analytic 	-29.86783E-1   00.00000E+0    -15.51339E+2   00.00000E+0    00.00000E+0    
+Ca(Ox):3H2O = Ca+2 + Ox-2 + 3 H2O
+      log_k -8.19 #05HUM/AND
+      delta_h 29.7 #kJ/mol 05HUM/AND
+#     Enthalpy of formation: -2260.850 kJ/mol
+      -analytic -29.86783E-1 00E+0 -15.51339E+2 00E+0 00E+0
 
 Ca(Ox):H2O(s)
-Ca(Ox):H2O = +1.000Ca+2     +1.000Ox-2     +1.000H2O      
-      log_k       -8.73             #05HUM/AND
-      delta_h     +21.500   #kJ/mol 05HUM/AND
-#     Enthalpy of formation: -1680.990 kJ/mol  
-      -analytic 	-49.63362E-1   00.00000E+0    -11.23023E+2   00.00000E+0    00.00000E+0    
+Ca(Ox):H2O = Ca+2 + Ox-2 + H2O
+      log_k -8.73 #05HUM/AND
+      delta_h 21.5 #kJ/mol 05HUM/AND
+#     Enthalpy of formation: -1680.990 kJ/mol
+      -analytic -49.63362E-1 00E+0 -11.23023E+2 00E+0 00E+0
 
 Ca(SeO3):H2O(s)
-Ca(SeO3):H2O = +1.000Ca+2     +1.000SeO3-2   +1.000H2O      
-      log_k       -6.40             #05OLI/NOL
-      delta_h     -11.190   #kJ/mol 
+Ca(SeO3):H2O = Ca+2 + SeO3-2 + H2O
+      log_k -6.4 #05OLI/NOL
+      delta_h -11.19 #kJ/mol
 #     Enthalpy of formation: -1324.800 kJ/mol  05OLI/NOL
-      -analytic 	-83.60404E-1   00.00000E+0    58.44944E+1    00.00000E+0    00.00000E+0    
+      -analytic -83.60404E-1 00E+0 58.44944E+1 00E+0 00E+0
 
 Ca(SeO4):2H2O(s)
-Ca(SeO4):2H2O = +1.000Ca+2     +1.000SeO4-2   +2.000H2O      
-      log_k       -2.68             #05OLI/NOL
-      delta_h     -9.160    #kJ/mol 
+Ca(SeO4):2H2O = Ca+2 + SeO4-2 + 2 H2O
+      log_k -2.68 #05OLI/NOL
+      delta_h -9.16 #kJ/mol
 #     Enthalpy of formation: -1709.000 kJ/mol  05OLI/NOL
-      -analytic 	-42.84763E-1   00.00000E+0    47.84601E+1    00.00000E+0    00.00000E+0    
+      -analytic -42.84763E-1 00E+0 47.84601E+1 00E+0 00E+0
 
 Ca(SO3)(s)
-Ca(SO3) = +1.000Ca+2     +1.000SO3-2    
-      log_k       -6.50             #NAGRA, TR 91-18; F.J. PEARSON, U. BERNER, W. HUMMEL; Nagra thermochemical data base, supplemental data 05/92 (provient de la base 0391 MINEQL- PSY)
-      -analytic 	-65.00000E-1   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+Ca(SO3) = Ca+2 + SO3-2
+      log_k -6.5 #NAGRA, TR 91-18; F.J. PEARSON, U. BERNER, W. HUMMEL; Nagra thermochemical data base, supplemental data 05/92 (provient de la base 0391 MINEQL- PSY)
+      -analytic -65E-1 00E+0 00E+0 00E+0 00E+0
 
 Ca0.5NpO2(OH)2:1.3H2O(cr)
-Ca0.5NpO2(OH)2:1.3H2O = +0.500Ca+2     +1.000NpO2+    -2.000H+       +3.300H2O      
-      log_k       +12.30            #20GRE/GAO
-      -analytic 	12.30000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+Ca0.5NpO2(OH)2:1.3H2O = 0.5 Ca+2 + NpO2+ - 2 H+ + 3.3 H2O
+      log_k 12.3 #20GRE/GAO
+      -analytic 12.3E+0 00E+0 00E+0 00E+0 00E+0
 
 Ca2(Pyrophos)(s)
-Ca2(Pyrophos) = +2.000Ca+2     +1.000Pyrophos-4 
-      log_k       -15.50            #88CHA/NEW
-      -analytic 	-15.50000E+0   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+Ca2(Pyrophos) = 2 Ca+2 + Pyrophos-4
+      log_k -15.5 #88CHA/NEW
+      -analytic -15.5E+0 00E+0 00E+0 00E+0 00E+0
 
 Ca2Cl2(OH)2:H2O(s)
-Ca2Cl2(OH)2:H2O = +2.000Ca+2     -2.000H+       +2.000Cl-      +3.000H2O      
-      log_k       +26.53            #84HAR/MOL
-      -analytic 	26.53000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+Ca2Cl2(OH)2:H2O = 2 Ca+2 - 2 H+ + 2 Cl- + 3 H2O
+      log_k 26.53 #84HAR/MOL
+      -analytic 26.53E+0 00E+0 00E+0 00E+0 00E+0
 
 Ca2Fe2O5(s)
-Ca2Fe2O5 = +2.000Ca+2     +2.000Fe+3     -10.000H+      +5.000H2O      
-      log_k       +56.74            
-      delta_h     -476.962  #kJ/mol 
+Ca2Fe2O5 = 2 Ca+2 + 2 Fe+3 - 10 H+ + 5 H2O
+      log_k 56.74
+      delta_h -476.962 #kJ/mol
 #     Enthalpy of formation: -2138.300 kJ/mol  95ROB/HEM
-      -analytic 	-26.82016E+0   00.00000E+0    24.91346E+3    00.00000E+0    00.00000E+0    
+      -analytic -26.82016E+0 00E+0 24.91346E+3 00E+0 00E+0
 
 Ca2ZrSi3O12(cr)
-Ca2ZrSi3O12 = +2.000Ca+2     -12.000H+      -4.000e-       +3.000H4(SiO4) +1.000Zr+4     
-      log_k       -68.27            
-      delta_h     +204.918  #kJ/mol 
+Ca2ZrSi3O12 = 2 Ca+2 - 12 H+ - 4 e- + 3 H4(SiO4) + Zr+4
+      log_k -68.27
+      delta_h 204.918 #kJ/mol
 #     Enthalpy of formation: -6283.000 kJ/mol  05BRO/CUR
-      -analytic 	-32.36991E+0   00.00000E+0    -10.70361E+3   00.00000E+0    00.00000E+0    
+      -analytic -32.36991E+0 00E+0 -10.70361E+3 00E+0 00E+0
 
 Ca3(AsO4)2:xH2O
-Ca3(AsO4)2 = +3.000Ca+2     +2.000AsO4-3   
-      log_k       -21.00            #11GRI/COL4
-      -analytic 	-21.00000E+0   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+Ca3(AsO4)2 = 3 Ca+2 + 2 AsO4-3
+      log_k -21 #11GRI/COL4
+      -analytic -21E+0 00E+0 00E+0 00E+0 00E+0
 
 Ca3(Cit)2:4H2O(s)
-Ca3(Cit)2:4H2O = +3.000Ca+2     +2.000Cit-3    +4.000H2O      
-      log_k       -17.90            #05HUM/AND
-      -analytic 	-17.90000E+0   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+Ca3(Cit)2:4H2O = 3 Ca+2 + 2 Cit-3 + 4 H2O
+      log_k -17.9 #05HUM/AND
+      -analytic -17.9E+0 00E+0 00E+0 00E+0 00E+0
 
 Ca3(PO4)2(alfa)
-Ca3(PO4)2 = +3.000Ca+2     -4.000H+       +2.000H2(PO4)- 
-      log_k       +10.22            #84NAN
-      delta_h     -125.300  #kJ/mol 
-#     Enthalpy of formation: -4108.898 kJ/mol  
-      -analytic 	-11.73162E+0   00.00000E+0    65.44875E+2    00.00000E+0    00.00000E+0    
+Ca3(PO4)2 = 3 Ca+2 - 4 H+ + 2 H2(PO4)-
+      log_k 10.22 #84NAN
+      delta_h -125.3 #kJ/mol
+#     Enthalpy of formation: -4108.898 kJ/mol
+      -analytic -11.73162E+0 00E+0 65.44875E+2 00E+0 00E+0
 
 Ca3B2O6(s)
-Ca3B2O6 = +3.000Ca+2     -4.000H+       +2.000B(OH)4-  -2.000H2O      
-      log_k       +40.58            
-      delta_h     -318.306  #kJ/mol 
-#     Enthalpy of formation: -3429.266 kJ/mol  
-      -analytic 	-15.18482E+0   00.00000E+0    16.62628E+3    00.00000E+0    00.00000E+0    
+Ca3B2O6 = 3 Ca+2 - 4 H+ + 2 B(OH)4- - 2 H2O
+      log_k 40.58
+      delta_h -318.306 #kJ/mol
+#     Enthalpy of formation: -3429.266 kJ/mol
+      -analytic -15.18482E+0 00E+0 16.62628E+3 00E+0 00E+0
 
 Ca3ZrSi2O9(cr)
-Ca3ZrSi2O9 = +3.000Ca+2     -10.000H+      +2.000H4(SiO4) +1.000Zr+4     +1.000H2O      
-      log_k       +47.87            
-      delta_h     -416.718  #kJ/mol 
+Ca3ZrSi2O9 = 3 Ca+2 - 10 H+ + 2 H4(SiO4) + Zr+4 + H2O
+      log_k 47.87
+      delta_h -416.718 #kJ/mol
 #     Enthalpy of formation: -5029.000 kJ/mol  05BRO/CUR
-      -analytic 	-25.13586E+0   00.00000E+0    21.76670E+3    00.00000E+0    00.00000E+0    
+      -analytic -25.13586E+0 00E+0 21.7667E+3 00E+0 00E+0
 
 Ca4Al2O6(CrO4):15H2O(s)
-Ca4Al2O6(CrO4):15H2O = +4.000Ca+2     +2.000Al+3     -12.000H+      +1.000CrO4-2   +21.000H2O     
-      log_k       +71.36            #01PER/PAL
-      delta_h     -545.980  #kJ/mol 01PER/PAL
-#     Enthalpy of formation: -9584.250 kJ/mol  
-      -analytic 	-24.29159E+0   00.00000E+0    28.51852E+3    00.00000E+0    00.00000E+0    
+Ca4Al2O6(CrO4):15H2O = 4 Ca+2 + 2 Al+3 - 12 H+ + CrO4-2 + 21 H2O
+      log_k 71.36 #01PER/PAL
+      delta_h -545.98 #kJ/mol 01PER/PAL
+#     Enthalpy of formation: -9584.250 kJ/mol
+      -analytic -24.29159E+0 00E+0 28.51852E+3 00E+0 00E+0
 
 Ca4Cl2(OH)6:13H2O(s)
-Ca4Cl2(OH)6:13H2O = +4.000Ca+2     -6.000H+       +2.000Cl-      +19.000H2O     
-      log_k       +68.73            #84HAR/MOL
-      delta_h     -271.930  #kJ/mol 
+Ca4Cl2(OH)6:13H2O = 4 Ca+2 - 6 H+ + 2 Cl- + 19 H2O
+      log_k 68.73 #84HAR/MOL
+      delta_h -271.93 #kJ/mol
 #     Enthalpy of formation: -7665.000 kJ/mol  82WAG/EVA
-      -analytic 	21.08991E+0    00.00000E+0    14.20389E+3    00.00000E+0    00.00000E+0    
+      -analytic 21.08991E+0 00E+0 14.20389E+3 00E+0 00E+0
 
 Ca4H(PO4)3:2.5H2O(s)
-Ca4H(PO4)3:2.5H2O = +4.000Ca+2     -5.000H+       +3.000H2(PO4)- +2.500H2O      
-      log_k       +11.81            #84NAN
-      -analytic 	11.81000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+Ca4H(PO4)3:2.5H2O = 4 Ca+2 - 5 H+ + 3 H2(PO4)- + 2.5 H2O
+      log_k 11.81 #84NAN
+      -analytic 11.81E+0 00E+0 00E+0 00E+0 00E+0
 
 Ca6(Al(OH)6)2(CrO4)3:26H2O(s)
-Ca6(Al(OH)6)2(CrO4)3:26H2O = +6.000Ca+2     +2.000Al+3     -12.000H+      +3.000CrO4-2   +38.000H2O     
-      log_k       +60.28            #00PER/PAL
-      delta_h     -509.590  #kJ/mol 00PER/PAL
-#     Enthalpy of formation: -17323.750kJ/mol  
-      -analytic 	-28.99634E+0   00.00000E+0    26.61774E+3    00.00000E+0    00.00000E+0    
+Ca6(Al(OH)6)2(CrO4)3:26H2O = 6 Ca+2 + 2 Al+3 - 12 H+ + 3 CrO4-2 + 38 H2O
+      log_k 60.28 #00PER/PAL
+      delta_h -509.59 #kJ/mol 00PER/PAL
+#     Enthalpy of formation: -17323.750kJ/mol
+      -analytic -28.99634E+0 00E+0 26.61774E+3 00E+0 00E+0
 
 CaB2O4(s)
-CaB2O4 = +1.000Ca+2     +2.000B(OH)4-  -4.000H2O      
-      log_k       -2.18             
-      delta_h     -58.894   #kJ/mol 
-#     Enthalpy of formation: -2031.019 kJ/mol  
-      -analytic 	-12.49779E+0   00.00000E+0    30.76248E+2    00.00000E+0    00.00000E+0    
+CaB2O4 = Ca+2 + 2 B(OH)4- - 4 H2O
+      log_k -2.18
+      delta_h -58.894 #kJ/mol
+#     Enthalpy of formation: -2031.019 kJ/mol
+      -analytic -12.49779E+0 00E+0 30.76248E+2 00E+0 00E+0
 
 CaB4O7(s)
-CaB4O7 = +1.000Ca+2     +2.000H+       +4.000B(OH)4-  -9.000H2O      
-      log_k       -23.44            
-      delta_h     +9.371    #kJ/mol 
-#     Enthalpy of formation: -3360.367 kJ/mol  
-      -analytic 	-21.79827E+0   00.00000E+0    -48.94814E+1   00.00000E+0    00.00000E+0    
+CaB4O7 = Ca+2 + 2 H+ + 4 B(OH)4- - 9 H2O
+      log_k -23.44
+      delta_h 9.371 #kJ/mol
+#     Enthalpy of formation: -3360.367 kJ/mol
+      -analytic -21.79827E+0 00E+0 -48.94814E+1 00E+0 00E+0
 
 CaCl2:2H2O(cr)
-CaCl2:2H2O = +1.000Ca+2     +2.000Cl-      +2.000H2O      
-      log_k       +7.95             
-      delta_h     -44.790   #kJ/mol 
+CaCl2:2H2O = Ca+2 + 2 Cl- + 2 H2O
+      log_k 7.95
+      delta_h -44.79 #kJ/mol
 #     Enthalpy of formation: -1404.030 kJ/mol  87GAR/PAR
-      -analytic 	10.31288E-2    00.00000E+0    23.39545E+2    00.00000E+0    00.00000E+0    
+      -analytic 10.31288E-2 00E+0 23.39545E+2 00E+0 00E+0
 
 CaCl2:4H2O(cr)
-CaCl2:4H2O = +1.000Ca+2     +2.000Cl-      +4.000H2O      
-      log_k       +5.35             
-      delta_h     -11.310   #kJ/mol 
+CaCl2:4H2O = Ca+2 + 2 Cl- + 4 H2O
+      log_k 5.35
+      delta_h -11.31 #kJ/mol
 #     Enthalpy of formation: -2009.170 kJ/mol  87GAR/PAR
-      -analytic 	33.68573E-1    00.00000E+0    59.07624E+1    00.00000E+0    00.00000E+0    
+      -analytic 33.68573E-1 00E+0 59.07624E+1 00E+0 00E+0
 
 CaCl2:H2O(s)
-CaCl2:H2O = +1.000Ca+2     +2.000Cl-      +1.000H2O      
-      log_k       +7.85             
-      delta_h     -52.160   #kJ/mol 
+CaCl2:H2O = Ca+2 + 2 Cl- + H2O
+      log_k 7.85
+      delta_h -52.16 #kJ/mol
 #     Enthalpy of formation: -1110.830 kJ/mol  87GAR/PAR
-      -analytic 	-12.88040E-1   00.00000E+0    27.24507E+2    00.00000E+0    00.00000E+0    
+      -analytic -12.8804E-1 00E+0 27.24507E+2 00E+0 00E+0
 
 CaCO3:H2O(s)
-CaCO3:H2O = +1.000Ca+2     +1.000CO3-2    +1.000H2O      
-      log_k       -7.60             #73HUL/TUR
-      delta_h     -5.770    #kJ/mol 
+CaCO3:H2O = Ca+2 + CO3-2 + H2O
+      log_k -7.6 #73HUL/TUR
+      delta_h -5.77 #kJ/mol
 #     Enthalpy of formation: -1498.290 kJ/mol  73HUL/TUR
-      -analytic 	-86.10861E-1   00.00000E+0    30.13881E+1    00.00000E+0    00.00000E+0    
+      -analytic -86.10861E-1 00E+0 30.13881E+1 00E+0 00E+0
 
 CaCrO4(s)
-CaCrO4 = +1.000Ca+2     +1.000CrO4-2   
-      log_k       -3.15             #03DEA
-      delta_h     -22.807   #kJ/mol 
-#     Enthalpy of formation: -1399.193 kJ/mol  
-      -analytic 	-71.45615E-1   00.00000E+0    11.91293E+2    00.00000E+0    00.00000E+0    
+CaCrO4 = Ca+2 + CrO4-2
+      log_k -3.15 #03DEA
+      delta_h -22.807 #kJ/mol
+#     Enthalpy of formation: -1399.193 kJ/mol
+      -analytic -71.45615E-1 00E+0 11.91293E+2 00E+0 00E+0
 
 Cadmoselite
-CdSe = +1.000Cd+2     -1.000H+       +1.000HSe-     
-      log_k       -18.68            
-      delta_h     +81.480   #kJ/mol 
+CdSe = Cd+2 - H+ + HSe-
+      log_k -18.68
+      delta_h 81.48 #kJ/mol
 #     Enthalpy of formation: -143.100  kJ/mol  05OLI/NOL
-      -analytic 	-44.05317E-1   00.00000E+0    -42.55997E+2   00.00000E+0    00.00000E+0    
+      -analytic -44.05317E-1 00E+0 -42.55997E+2 00E+0 00E+0
 
 CaF2:6H2O(s)
-CaF2:6H2O = +1.000Ca+2     +2.000F-       +6.000H2O      
-      log_k       -5.48             #96FAL/REA
-      -analytic 	-54.80000E-1   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+CaF2:6H2O = Ca+2 + 2 F- + 6 H2O
+      log_k -5.48 #96FAL/REA
+      -analytic -54.8E-1 00E+0 00E+0 00E+0 00E+0
 
 CaFe2O4(s)
-CaFe2O4 = +1.000Ca+2     +2.000Fe+3     -8.000H+       +4.000H2O      
-      log_k       +21.24            #79ROB
-      delta_h     -263.980  #kJ/mol 79ROB
-#     Enthalpy of formation: -1522.452 kJ/mol  
-      -analytic 	-25.00731E+0   00.00000E+0    13.78864E+3    00.00000E+0    00.00000E+0    
+CaFe2O4 = Ca+2 + 2 Fe+3 - 8 H+ + 4 H2O
+      log_k 21.24 #79ROB
+      delta_h -263.98 #kJ/mol 79ROB
+#     Enthalpy of formation: -1522.452 kJ/mol
+      -analytic -25.00731E+0 00E+0 13.78864E+3 00E+0 00E+0
 
 CaI2(s)
-CaI2 = +1.000Ca+2     +2.000I-       
-      log_k       +22.50            #96FAL/REA
-      -analytic 	22.50000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+CaI2 = Ca+2 + 2 I-
+      log_k 22.5 #96FAL/REA
+      -analytic 22.5E+0 00E+0 00E+0 00E+0 00E+0
 
 Calcite
-CaCO3  = +1.000Ca+2     +1.000CO3-2    
-      log_k       -8.48             #82PLUM/BUS
-      delta_h     -10.620   #kJ/mol 82PLUM/BUS
-#     Enthalpy of formation: -1207.610 kJ/mol  
-      -analytic 	-10.34054E+0   00.00000E+0    55.47212E+1    00.00000E+0    00.00000E+0    
-      -Vm       36.930
+CaCO3 = Ca+2 + CO3-2
+      log_k -8.48 #82PLUM/BUS
+      delta_h -10.62 #kJ/mol 82PLUM/BUS
+#     Enthalpy of formation: -1207.610 kJ/mol
+      -analytic -10.34054E+0 00E+0 55.47212E+1 00E+0 00E+0
+      -Vm 36.93
 
 CaMg3(CO3)4(s)
-CaMg3(CO3)4 = +1.000Ca+2     +3.000Mg+2     +4.000CO3-2    
-      log_k       -30.81            
-      delta_h     -112.340  #kJ/mol 
+CaMg3(CO3)4 = Ca+2 + 3 Mg+2 + 4 CO3-2
+      log_k -30.81
+      delta_h -112.34 #kJ/mol
 #     Enthalpy of formation: -4532.580 kJ/mol  73HEM/ROB
-      -analytic 	-50.49112E+0   00.00000E+0    58.67927E+2    00.00000E+0    00.00000E+0    
+      -analytic -50.49112E+0 00E+0 58.67927E+2 00E+0 00E+0
 
 CaMoO4(s)
-CaMoO4 = +1.000Ca+2     +1.000MoO4-2   
-      log_k       -7.90             
-      delta_h     +1.427    #kJ/mol 
-#     Enthalpy of formation: -1541.427 kJ/mol  
-      -analytic 	-76.50000E-1   00.00000E+0    -74.53740E+0   00.00000E+0    00.00000E+0    
+CaMoO4 = Ca+2 + MoO4-2
+      log_k -7.9
+      delta_h 1.427 #kJ/mol
+#     Enthalpy of formation: -1541.427 kJ/mol
+      -analytic -76.5E-1 00E+0 -74.5374E+0 00E+0 00E+0
 
 CaO(cr)
-CaO = +1.000Ca+2     -2.000H+       +1.000H2O      
-      log_k       +32.70            
-      delta_h     -193.910  #kJ/mol 
+CaO = Ca+2 - 2 H+ + H2O
+      log_k 32.7
+      delta_h -193.91 #kJ/mol
 #     Enthalpy of formation: -634.920  kJ/mol  89COX/WAG
-      -analytic 	-12.71574E-1   00.00000E+0    10.12862E+3    00.00000E+0    00.00000E+0    
+      -analytic -12.71574E-1 00E+0 10.12862E+3 00E+0 00E+0
 
 Carnallite
-KMgCl3:6H2O = +1.000Mg+2     +1.000K+       +3.000Cl-      +6.000H2O      
-      log_k       +4.33             #84HAR/MOL
-      delta_h     +9.339    #kJ/mol 
+KMgCl3:6H2O = Mg+2 + K+ + 3 Cl- + 6 H2O
+      log_k 4.33 #84HAR/MOL
+      delta_h 9.339 #kJ/mol
 #     Enthalpy of formation: -2944.699 kJ/mol  74NAU/RYZ
-      -analytic 	59.66123E-1    00.00000E+0    -48.78099E+1   00.00000E+0    00.00000E+0    
+      -analytic 59.66123E-1 00E+0 -48.78099E+1 00E+0 00E+0
 
 CaSn(OH)6(s)
-CaSn(OH)6 = +1.000Ca+2     +1.000Sn+4     -6.000H+       +6.000H2O      
-      log_k       -0.74             #Log Kº estimated as the mean value of data in 00LOT/OCH2 (uncertainty to include both values) recalculated using  values of Sn(OH)6-2 selected in this work
-      -analytic 	-74.00000E-2   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+CaSn(OH)6 = Ca+2 + Sn+4 - 6 H+ + 6 H2O
+      log_k -0.74 #Log Kº estimated as the mean value of data in 00LOT/OCH2 (uncertainty to include both values) recalculated using values of Sn(OH)6-2 selected in this work
+      -analytic -74E-2 00E+0 00E+0 00E+0 00E+0
 
 Cassiterite
-SnO2 = +1.000Sn+4     -4.000H+       +2.000H2O      
-      log_k       -15.60            
-      delta_h     -25.541   #kJ/mol 
+SnO2 = Sn+4 - 4 H+ + 2 H2O
+      log_k -15.6
+      delta_h -25.541 #kJ/mol
 #     Enthalpy of formation: -577.630  kJ/mol  12GAM/GAJ
-      -analytic 	-20.07459E+0   00.00000E+0    13.34099E+2    00.00000E+0    00.00000E+0    
+      -analytic -20.07459E+0 00E+0 13.34099E+2 00E+0 00E+0
 
 Cattierite
-CoS2 = +1.000Co+2     -2.000H+       -2.000e-       +2.000HS-      
-      log_k       -19.98            
-      delta_h     +60.700   #kJ/mol 
+CoS2 = Co+2 - 2 H+ - 2 e- + 2 HS-
+      log_k -19.98
+      delta_h 60.7 #kJ/mol
 #     Enthalpy of formation: -150.900  kJ/mol  95ROB/HEM
-      -analytic 	-93.45816E-1   00.00000E+0    -31.70582E+2   00.00000E+0    00.00000E+0    
+      -analytic -93.45816E-1 00E+0 -31.70582E+2 00E+0 00E+0
 
 CaU2O7:3H2O(cr)
-CaU2O7:3H2O = +1.000Ca+2     +2.000UO2+2    -6.000H+       +6.000H2O      
-      log_k       +23.40            #05ALT/NEC
-      -analytic 	23.40000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+CaU2O7:3H2O = Ca+2 + 2 UO2+2 - 6 H+ + 6 H2O
+      log_k 23.4 #05ALT/NEC
+      -analytic 23.4E+0 00E+0 00E+0 00E+0 00E+0
 
 Cd(CO3)(s)
-Cd(CO3) = +1.000Cd+2     +1.000CO3-2    
-      log_k       -12.10            #91RAI/FEL1
-      delta_h     +1.482    #kJ/mol 
-#     Enthalpy of formation: -752.633  kJ/mol  
-      -analytic 	-11.84036E+0   00.00000E+0    -77.41025E+0   00.00000E+0    00.00000E+0    
+Cd(CO3) = Cd+2 + CO3-2
+      log_k -12.1 #91RAI/FEL1
+      delta_h 1.482 #kJ/mol
+#     Enthalpy of formation: -752.633  kJ/mol
+      -analytic -11.84036E+0 00E+0 -77.41025E+0 00E+0 00E+0
 
 Cd(cr)
-Cd = +1.000Cd+2     +2.000e-       
-      log_k       +13.62            
-      delta_h     -75.920   #kJ/mol 
+Cd = Cd+2 + 2 e-
+      log_k 13.62
+      delta_h -75.92 #kJ/mol
 #     Enthalpy of formation: +0.000    kJ/mol  89COX/WAG
-      -analytic 	31.93869E-2    00.00000E+0    39.65578E+2    00.00000E+0    00.00000E+0    
+      -analytic 31.93869E-2 00E+0 39.65578E+2 00E+0 00E+0
 
 Cd(OH)2(s)
-Cd(OH)2 = +1.000Cd+2     -2.000H+       +2.000H2O      
-      log_k       +13.86            #91RAI/FEL1
-      delta_h     -87.730   #kJ/mol 
-#     Enthalpy of formation: -559.850  kJ/mol  
-      -analytic 	-15.09636E-1   00.00000E+0    45.82457E+2    00.00000E+0    00.00000E+0    
+Cd(OH)2 = Cd+2 - 2 H+ + 2 H2O
+      log_k 13.86 #91RAI/FEL1
+      delta_h -87.73 #kJ/mol
+#     Enthalpy of formation: -559.850  kJ/mol
+      -analytic -15.09636E-1 00E+0 45.82457E+2 00E+0 00E+0
 
 Cd(SO4)(cr)
-Cd(SO4) = +1.000Cd+2     +1.000SO4-2    
-      log_k       -0.16             
-      delta_h     -51.980   #kJ/mol 
+Cd(SO4) = Cd+2 + SO4-2
+      log_k -0.16
+      delta_h -51.98 #kJ/mol
 #     Enthalpy of formation: -933.280  kJ/mol  82WAG/EVA
-      -analytic 	-92.66505E-1   00.00000E+0    27.15104E+2    00.00000E+0    00.00000E+0    
+      -analytic -92.66505E-1 00E+0 27.15104E+2 00E+0 00E+0
 
 Cd(SO4):2.67H2O(cr)
-Cd(SO4):2.67H2O = +1.000Cd+2     +1.000SO4-2    +2.670H2O      
-      log_k       -1.55             
-      delta_h     -20.126   #kJ/mol 
+Cd(SO4):2.67H2O = Cd+2 + SO4-2 + 2.67 H2O
+      log_k -1.55
+      delta_h -20.126 #kJ/mol
 #     Enthalpy of formation: -1728.300 kJ/mol  89COX/WAG
-      -analytic 	-50.75924E-1   00.00000E+0    10.51254E+2    00.00000E+0    00.00000E+0    
+      -analytic -50.75924E-1 00E+0 10.51254E+2 00E+0 00E+0
 
 Cd3(AsO4)2(s)
-Cd3(AsO4)2 = +3.000Cd+2     +2.000AsO4-3   
-      log_k       -32.62            
-      -analytic 	-32.62000E+0   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+Cd3(AsO4)2 = 3 Cd+2 + 2 AsO4-3
+      log_k -32.62
+      -analytic -32.62E+0 00E+0 00E+0 00E+0 00E+0
 
 Cd3(PO4)2(s)
-Cd3(PO4)2 = +3.000Cd+2     -4.000H+       +2.000H2(PO4)- 
-      log_k       +8.97             
-      delta_h     -206.960  #kJ/mol 
+Cd3(PO4)2 = 3 Cd+2 - 4 H+ + 2 H2(PO4)-
+      log_k 8.97
+      delta_h -206.96 #kJ/mol
 #     Enthalpy of formation: -2626.000 kJ/mol  01BEN/JEM
-      -analytic 	-27.28784E+0   00.00000E+0    10.81027E+3    00.00000E+0    00.00000E+0    
+      -analytic -27.28784E+0 00E+0 10.81027E+3 00E+0 00E+0
 
 Cd5(PO4)3Cl(cr)
-Cd5(PO4)3Cl = +5.000Cd+2     -6.000H+       +1.000Cl-      +3.000H2(PO4)- 
-      log_k       +12.67            
-      -analytic 	12.67000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+Cd5(PO4)3Cl = 5 Cd+2 - 6 H+ + Cl- + 3 H2(PO4)-
+      log_k 12.67
+      -analytic 12.67E+0 00E+0 00E+0 00E+0 00E+0
 
 Cd5(PO4)3OH(cr)
-Cd5(PO4)3OH = +5.000Cd+2     -7.000H+       +3.000H2(PO4)- +1.000H2O      
-      log_k       +19.84            
-      -analytic 	19.84000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+Cd5(PO4)3OH = 5 Cd+2 - 7 H+ + 3 H2(PO4)- + H2O
+      log_k 19.84
+      -analytic 19.84E+0 00E+0 00E+0 00E+0 00E+0
 
 CdB2O4(s)
-CdB2O4 = +1.000Cd+2     +2.000B(OH)4-  -4.000H2O      
-      log_k       -8.64             #91BAL/NOR
-      -analytic 	-86.40000E-1   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+CdB2O4 = Cd+2 + 2 B(OH)4- - 4 H2O
+      log_k -8.64 #91BAL/NOR
+      -analytic -86.4E-1 00E+0 00E+0 00E+0 00E+0
 
 CdCl2(s)
-CdCl2 = +1.000Cd+2     +2.000Cl-      
-      log_k       -0.66             
-      delta_h     -18.580   #kJ/mol 
+CdCl2 = Cd+2 + 2 Cl-
+      log_k -0.66
+      delta_h -18.58 #kJ/mol
 #     Enthalpy of formation: -391.500  kJ/mol  74NAU/RYZ
-      -analytic 	-39.15076E-1   00.00000E+0    97.05010E+1    00.00000E+0    00.00000E+0    
+      -analytic -39.15076E-1 00E+0 97.0501E+1 00E+0 00E+0
 
 CdCl2:2.5H2O(s)
-CdCl2:2.5H2O = +1.000Cd+2     +2.000Cl-      +2.500H2O      
-      log_k       -1.90             
-      delta_h     +7.285    #kJ/mol 
+CdCl2:2.5H2O = Cd+2 + 2 Cl- + 2.5 H2O
+      log_k -1.9
+      delta_h 7.285 #kJ/mol
 #     Enthalpy of formation: -1131.940 kJ/mol  82WAG/EVA
-      -analytic 	-62.37228E-2   00.00000E+0    -38.05221E+1   00.00000E+0    00.00000E+0    
+      -analytic -62.37228E-2 00E+0 -38.05221E+1 00E+0 00E+0
 
 CdCl2:H2O(cr)
-CdCl2:H2O = +1.000Cd+2     +2.000Cl-      +1.000H2O      
-      log_k       -1.69             
-      delta_h     -7.470    #kJ/mol 
+CdCl2:H2O = Cd+2 + 2 Cl- + H2O
+      log_k -1.69
+      delta_h -7.47 #kJ/mol
 #     Enthalpy of formation: -688.440  kJ/mol  82WAG/EVA
-      -analytic 	-29.98688E-1   00.00000E+0    39.01853E+1    00.00000E+0    00.00000E+0    
+      -analytic -29.98688E-1 00E+0 39.01853E+1 00E+0 00E+0
 
 CdO(s)
-CdO = +1.000Cd+2     -2.000H+       +1.000H2O      
-      log_k       +15.10            
-      delta_h     -103.400  #kJ/mol 
+CdO = Cd+2 - 2 H+ + H2O
+      log_k 15.1
+      delta_h -103.4 #kJ/mol
 #     Enthalpy of formation: -258.350  kJ/mol  89COX/WAG
-      -analytic 	-30.14902E-1   00.00000E+0    54.00958E+2    00.00000E+0    00.00000E+0    
+      -analytic -30.14902E-1 00E+0 54.00958E+2 00E+0 00E+0
 
 CdS(s)
-CdS = +1.000Cd+2     -1.000H+       +1.000HS-      
-      log_k       -14.82            #99WAN/TES
-      delta_h     +56.570   #kJ/mol 
+CdS = Cd+2 - H+ + HS-
+      log_k -14.82 #99WAN/TES
+      delta_h 56.57 #kJ/mol
 #     Enthalpy of formation: -148.790  kJ/mol  06DEO/NAV
-      -analytic 	-49.09361E-1   00.00000E+0    -29.54857E+2   00.00000E+0    00.00000E+0    
+      -analytic -49.09361E-1 00E+0 -29.54857E+2 00E+0 00E+0
 
 CdSiO3(cr)
-CdSiO3 = +1.000Cd+2     -2.000H+       +1.000H4(SiO4) -1.000H2O      
-      log_k       +7.79             
-      delta_h     -62.194   #kJ/mol 
+CdSiO3 = Cd+2 - 2 H+ + H4(SiO4) - H2O
+      log_k 7.79
+      delta_h -62.194 #kJ/mol
 #     Enthalpy of formation: -1189.090 kJ/mol  77BAR/KNA
-      -analytic 	-31.05921E-1   00.00000E+0    32.48619E+2    00.00000E+0    00.00000E+0    
+      -analytic -31.05921E-1 00E+0 32.48619E+2 00E+0 00E+0
 
 Celadonite-Fe
-KFeAlSi4O10(OH)2 = +1.000K+       +1.000Fe+2     +1.000Al+3     -6.000H+       +4.000H4(SiO4) -4.000H2O      
-      log_k       +6.45             
-      delta_h     -104.161  #kJ/mol 
+KFeAlSi4O10(OH)2 = K+ + Fe+2 + Al+3 - 6 H+ + 4 H4(SiO4) - 4 H2O
+      log_k 6.45
+      delta_h -104.161 #kJ/mol
 #     Enthalpy of formation: -5478.130 kJ/mol  02PAR/VID
-      -analytic 	-11.79822E+0   00.00000E+0    54.40708E+2    00.00000E+0    00.00000E+0    
-      -Vm       143.010
+      -analytic -11.79822E+0 00E+0 54.40708E+2 00E+0 00E+0
+      -Vm 143.01
 
 Celadonite-Mg
-KMgAlSi4O10(OH)2 = +1.000Mg+2     +1.000K+       +1.000Al+3     -6.000H+       +4.000H4(SiO4) -4.000H2O      
-      log_k       +10.20            
-      delta_h     -124.256  #kJ/mol 
+KMgAlSi4O10(OH)2 = Mg+2 + K+ + Al+3 - 6 H+ + 4 H4(SiO4) - 4 H2O
+      log_k 10.2
+      delta_h -124.256 #kJ/mol
 #     Enthalpy of formation: -5834.740 kJ/mol  02PAR/VID
-      -analytic 	-11.56872E+0   00.00000E+0    64.90343E+2    00.00000E+0    00.00000E+0    
-      -Vm       139.620
+      -analytic -11.56872E+0 00E+0 64.90343E+2 00E+0 00E+0
+      -Vm 139.62
 
 Celestite
-Sr(SO4) = +1.000Sr+2     +1.000SO4-2    
-      log_k       -6.62             #06BLA/IGN
-      delta_h     -2.451    #kJ/mol 
-#     Enthalpy of formation: -1457.789 kJ/mol  
-      -analytic 	-70.49397E-1   00.00000E+0    12.80246E+1    00.00000E+0    00.00000E+0    
-      -Vm       46.250
+Sr(SO4) = Sr+2 + SO4-2
+      log_k -6.62 #06BLA/IGN
+      delta_h -2.451 #kJ/mol
+#     Enthalpy of formation: -1457.789 kJ/mol
+      -analytic -70.49397E-1 00E+0 12.80246E+1 00E+0 00E+0
+      -Vm 46.25
 
 Cerussite
-Pb(CO3) = +1.000Pb+2     +1.000CO3-2    
-      log_k       -13.29            
-      delta_h     +27.425   #kJ/mol 
-#     Enthalpy of formation: -701.735  kJ/mol  
-      -analytic 	-84.85346E-1   00.00000E+0    -14.32508E+2   00.00000E+0    00.00000E+0    
+Pb(CO3) = Pb+2 + CO3-2
+      log_k -13.29
+      delta_h 27.425 #kJ/mol
+#     Enthalpy of formation: -701.735  kJ/mol
+      -analytic -84.85346E-1 00E+0 -14.32508E+2 00E+0 00E+0
 
 Chabazite
-CaAl2Si4O12:6H2O = +1.000Ca+2     +2.000Al+3     -8.000H+       +4.000H4(SiO4) +2.000H2O      
-      log_k       +11.52            
-      delta_h     -209.796  #kJ/mol 
+CaAl2Si4O12:6H2O = Ca+2 + 2 Al+3 - 8 H+ + 4 H4(SiO4) + 2 H2O
+      log_k 11.52
+      delta_h -209.796 #kJ/mol
 #     Enthalpy of formation: -7826.440 kJ/mol  09BLA
-      -analytic 	-25.23468E+0   00.00000E+0    10.95841E+3    00.00000E+0    00.00000E+0    
-      -Vm       251.160
+      -analytic -25.23468E+0 00E+0 10.95841E+3 00E+0 00E+0
+      -Vm 251.16
 
 Chalcanthite
-CuSO4:5H2O = +1.000Cu+2     +1.000SO4-2    +5.000H2O      
-      log_k       -2.69             
-      delta_h     +6.108    #kJ/mol 
-#     Enthalpy of formation: -2279.696 kJ/mol  
-      -analytic 	-16.19924E-1   00.00000E+0    -31.90431E+1   00.00000E+0    00.00000E+0    
+CuSO4:5H2O = Cu+2 + SO4-2 + 5 H2O
+      log_k -2.69
+      delta_h 6.108 #kJ/mol
+#     Enthalpy of formation: -2279.696 kJ/mol
+      -analytic -16.19924E-1 00E+0 -31.90431E+1 00E+0 00E+0
 
 Chalcocite
-Cu2S = +2.000Cu+      -1.000H+       +1.000HS-      
-      log_k       -34.02            #94THO/HEL
-      delta_h     +204.317  #kJ/mol 
-#     Enthalpy of formation: -79.440   kJ/mol  
-      -analytic 	17.74802E-1    00.00000E+0    -10.67222E+3   00.00000E+0    00.00000E+0    
+Cu2S = 2 Cu+ - H+ + HS-
+      log_k -34.02 #94THO/HEL
+      delta_h 204.317 #kJ/mol
+#     Enthalpy of formation: -79.440   kJ/mol
+      -analytic 17.74802E-1 00E+0 -10.67222E+3 00E+0 00E+0
 
 Chalcocyanite
-CuSO4 = +1.000Cu+2     +1.000SO4-2    
-      log_k       +2.94             
-      delta_h     -73.025   #kJ/mol 
-#     Enthalpy of formation: -771.415  kJ/mol  
-      -analytic 	-98.53431E-1   00.00000E+0    38.14361E+2    00.00000E+0    00.00000E+0    
+CuSO4 = Cu+2 + SO4-2
+      log_k 2.94
+      delta_h -73.025 #kJ/mol
+#     Enthalpy of formation: -771.415  kJ/mol
+      -analytic -98.53431E-1 00E+0 38.14361E+2 00E+0 00E+0
 
 Chamosite
-Fe5Al2Si3O10(OH)8 = +5.000Fe+2     +2.000Al+3     -16.000H+      +3.000H4(SiO4) +6.000H2O      
-      log_k       +47.68            
-      delta_h     -505.987  #kJ/mol 
+Fe5Al2Si3O10(OH)8 = 5 Fe+2 + 2 Al+3 - 16 H+ + 3 H4(SiO4) + 6 H2O
+      log_k 47.68
+      delta_h -505.987 #kJ/mol
 #     Enthalpy of formation: -7120.850 kJ/mol  05VID/PAR
-      -analytic 	-40.96512E+0   00.00000E+0    26.42954E+3    00.00000E+0    00.00000E+0    
-      -Vm       215.880
+      -analytic -40.96512E+0 00E+0 26.42954E+3 00E+0 00E+0
+      -Vm 215.88
 
 Chloroapatite
-Ca5Cl(PO4)3  = +5.000Ca+2     -6.000H+       +1.000Cl-      +3.000H2(PO4)- 
-      log_k       +5.21             #68VAL/KOG
-      delta_h     -132.541  #kJ/mol 
-#     Enthalpy of formation: -6657.337 kJ/mol  
-      -analytic 	-18.01019E+0   00.00000E+0    69.23099E+2    00.00000E+0    00.00000E+0    
+Ca5Cl(PO4)3 = 5 Ca+2 - 6 H+ + Cl- + 3 H2(PO4)-
+      log_k 5.21 #68VAL/KOG
+      delta_h -132.541 #kJ/mol
+#     Enthalpy of formation: -6657.337 kJ/mol
+      -analytic -18.01019E+0 00E+0 69.23099E+2 00E+0 00E+0
 
 Chromite
-FeCr2O4 = +1.000Fe+2     -8.000H+       +2.000Cr+3     +4.000H2O      
-      log_k       +15.14            
-      delta_h     -269.115  #kJ/mol 
+FeCr2O4 = Fe+2 - 8 H+ + 2 Cr+3 + 4 H2O
+      log_k 15.14
+      delta_h -269.115 #kJ/mol
 #     Enthalpy of formation: -1445.500 kJ/mol  95ROB/HEM
-      -analytic 	-32.00692E+0   00.00000E+0    14.05686E+3    00.00000E+0    00.00000E+0    
+      -analytic -32.00692E+0 00E+0 14.05686E+3 00E+0 00E+0
 
 Chukanovite
-Fe2(OH)2CO3 = +2.000Fe+2     -2.000H+       +1.000CO3-2    +2.000H2O      
-      log_k       +2.97             
-      -analytic 	29.70000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+Fe2(OH)2CO3 = 2 Fe+2 - 2 H+ + CO3-2 + 2 H2O
+      log_k 2.97
+      -analytic 29.7E-1 00E+0 00E+0 00E+0 00E+0
 
 Cinnabar
-HgS = -1.000H+       +1.000HS-      +1.000Hg+2     
-      log_k       -39.18            
-      delta_h     +208.210  #kJ/mol 
+HgS = - H+ + HS- + Hg+2
+      log_k -39.18
+      delta_h 208.21 #kJ/mol
 #     Enthalpy of formation: -54.300   kJ/mol  95ROB/HEM
-      -analytic 	-27.03174E-1   00.00000E+0    -10.87557E+3   00.00000E+0    00.00000E+0    
+      -analytic -27.03174E-1 00E+0 -10.87557E+3 00E+0 00E+0
 
 Clarkeite
-Na(UO2)O(OH) = +1.000Na+      +1.000UO2+2    -3.000H+       +2.000H2O      
-      log_k       +9.40             #08GOR/FEI
-      delta_h     -106.300  #kJ/mol 
+Na(UO2)O(OH) = Na+ + UO2+2 - 3 H+ + 2 H2O
+      log_k 9.4 #08GOR/FEI
+      delta_h -106.3 #kJ/mol
 #     Enthalpy of formation: -1724.700 kJ/mol  06KUB/HEL
-      -analytic 	-92.22961E-1   00.00000E+0    55.52436E+2    00.00000E+0    00.00000E+0    
+      -analytic -92.22961E-1 00E+0 55.52436E+2 00E+0 00E+0
 
 Claudetite
-As2O3 = -3.000H2O      +2.000H3(AsO3) 
-      log_k       -1.46             
-      delta_h     +28.238   #kJ/mol 
-#     Enthalpy of formation: -655.150  kJ/mol  
-      -analytic 	34.87085E-1    00.00000E+0    -14.74973E+2   00.00000E+0    00.00000E+0    
+As2O3 = -3 H2O + 2 H3(AsO3)
+      log_k -1.46
+      delta_h 28.238 #kJ/mol
+#     Enthalpy of formation: -655.150  kJ/mol
+      -analytic 34.87085E-1 00E+0 -14.74973E+2 00E+0 00E+0
 
 Clausthalite
-PbSe = +1.000Pb+2     -1.000H+       +1.000HSe-     
-      log_k       -20.53            
-      delta_h     +113.720  #kJ/mol 
+PbSe = Pb+2 - H+ + HSe-
+      log_k -20.53
+      delta_h 113.72 #kJ/mol
 #     Enthalpy of formation: -98.500   kJ/mol  05OLI/NOL
-      -analytic 	-60.71112E-2   00.00000E+0    -59.40009E+2   00.00000E+0    00.00000E+0    
+      -analytic -60.71112E-2 00E+0 -59.40009E+2 00E+0 00E+0
 
 Clinochlore
-Mg5Al2Si3O10(OH)8 = +5.000Mg+2     +2.000Al+3     -16.000H+      +3.000H4(SiO4) +6.000H2O      
-      log_k       +61.68            
-      delta_h     -600.772  #kJ/mol 
+Mg5Al2Si3O10(OH)8 = 5 Mg+2 + 2 Al+3 - 16 H+ + 3 H4(SiO4) + 6 H2O
+      log_k 61.68
+      delta_h -600.772 #kJ/mol
 #     Enthalpy of formation: -8909.590 kJ/mol  05VID/PAR
-      -analytic 	-43.57074E+0   00.00000E+0    31.38051E+3    00.00000E+0    00.00000E+0    
-      -Vm       211.470
+      -analytic -43.57074E+0 00E+0 31.38051E+3 00E+0 00E+0
+      -Vm 211.47
 
 Clinoptilolite_Ca
-Ca0.55(Si4.9Al1.1)O12:3.9H2O = +0.550Ca+2     +1.100Al+3     -4.400H+       +4.900H4(SiO4) -3.700H2O      
-      log_k       -2.35             #09BLA
-      delta_h     -68.491   #kJ/mol 
-#     Enthalpy of formation: -6924.681 kJ/mol  
-      -analytic 	-14.34911E+0   00.00000E+0    35.77534E+2    00.00000E+0    00.00000E+0    
-      -Vm       209.660
+Ca0.55(Si4.9Al1.1)O12:3.9H2O = 0.55 Ca+2 + 1.1 Al+3 - 4.4 H+ + 4.9 H4(SiO4) - 3.7 H2O
+      log_k -2.35 #09BLA
+      delta_h -68.491 #kJ/mol
+#     Enthalpy of formation: -6924.681 kJ/mol
+      -analytic -14.34911E+0 00E+0 35.77534E+2 00E+0 00E+0
+      -Vm 209.66
 
 Clinoptilolite_K
-K1.1(Si4.9Al1.1)O12:2.7H2O = +1.100K+       +1.100Al+3     -4.400H+       +4.900H4(SiO4) -4.900H2O      
-      log_k       -1.23             #09BLA
-      delta_h     -60.121   #kJ/mol 
-#     Enthalpy of formation: -6568.760 kJ/mol  
-      -analytic 	-11.76275E+0   00.00000E+0    31.40339E+2    00.00000E+0    00.00000E+0    
-      -Vm       210.730
+K1.1(Si4.9Al1.1)O12:2.7H2O = 1.1 K+ + 1.1 Al+3 - 4.4 H+ + 4.9 H4(SiO4) - 4.9 H2O
+      log_k -1.23 #09BLA
+      delta_h -60.121 #kJ/mol
+#     Enthalpy of formation: -6568.760 kJ/mol
+      -analytic -11.76275E+0 00E+0 31.40339E+2 00E+0 00E+0
+      -Vm 210.73
 
 Clinoptilolite_Na
-Na1.1(Si4.9Al1.1)O12:3.5H2O = +1.100Na+      +1.100Al+3     -4.400H+       +4.900H4(SiO4) -4.100H2O      
-      log_k       -0.09             #09BLA
-      delta_h     -62.460   #kJ/mol 
-#     Enthalpy of formation: -6782.105 kJ/mol  
-      -analytic 	-11.03252E+0   00.00000E+0    32.62513E+2    00.00000E+0    00.00000E+0    
-      -Vm       214.780
+Na1.1(Si4.9Al1.1)O12:3.5H2O = 1.1 Na+ + 1.1 Al+3 - 4.4 H+ + 4.9 H4(SiO4) - 4.1 H2O
+      log_k -0.09 #09BLA
+      delta_h -62.46 #kJ/mol
+#     Enthalpy of formation: -6782.105 kJ/mol
+      -analytic -11.03252E+0 00E+0 32.62513E+2 00E+0 00E+0
+      -Vm 214.78
 
 Cm(cr)
-Cm = +3.000e-       +1.000Cm+3     
-      log_k       +104.31           
-      delta_h     -615.000  #kJ/mol 
+Cm = 3 e- + Cm+3
+      log_k 104.31
+      delta_h -615 #kJ/mol
 #     Enthalpy of formation: +0.000    kJ/mol  01KON2
-      -analytic 	-34.33375E-1   00.00000E+0    32.12369E+3    00.00000E+0    00.00000E+0    
+      -analytic -34.33375E-1 00E+0 32.12369E+3 00E+0 00E+0
 
 Cm(OH)3(am)
-Cm(OH)3 = -3.000H+       +1.000Cm+3     +3.000H2O      
-      log_k       +17.80            #Estimated by correlation with An(III) in function of ionic radii.
-      -analytic 	17.80000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+Cm(OH)3 = -3 H+ + Cm+3 + 3 H2O
+      log_k 17.8 #Estimated by correlation with An(III) in function of ionic radii.
+      -analytic 17.8E+0 00E+0 00E+0 00E+0 00E+0
 
 Cm(OH)3(cr)
-Cm(OH)3 = -3.000H+       +1.000Cm+3     +3.000H2O      
-      log_k       +15.67            #estimated from ionic radii
-      -analytic 	15.67000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+Cm(OH)3 = -3 H+ + Cm+3 + 3 H2O
+      log_k 15.67 #estimated from ionic radii
+      -analytic 15.67E+0 00E+0 00E+0 00E+0 00E+0
 
 Cm(PO4):0.5H2O(am)
-Cm(PO4):0.5H2O = -2.000H+       +1.000H2(PO4)- +1.000Cm+3     +0.500H2O      
-      log_k       -4.97             #estimated by correlation with Ln(III)
-      -analytic 	-49.70000E-1   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+Cm(PO4):0.5H2O = -2 H+ + H2(PO4)- + Cm+3 + 0.5 H2O
+      log_k -4.97 #estimated by correlation with Ln(III)
+      -analytic -49.7E-1 00E+0 00E+0 00E+0 00E+0
 
 Cm2(CO3)3(s)
-Cm2(CO3)3 = +3.000CO3-2    +2.000Cm+3     
-      log_k       -34.30            #Estimated by correlation with An(III).
-      -analytic 	-34.30000E+0   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+Cm2(CO3)3 = 3 CO3-2 + 2 Cm+3
+      log_k -34.3 #Estimated by correlation with An(III).
+      -analytic -34.3E+0 00E+0 00E+0 00E+0 00E+0
 
 Cm2O3(cr)
-Cm2O3 = -6.000H+       +2.000Cm+3     +3.000H2O      
-      log_k       +52.97            
-      delta_h     -403.490  #kJ/mol 
+Cm2O3 = -6 H+ + 2 Cm+3 + 3 H2O
+      log_k 52.97
+      delta_h -403.49 #kJ/mol
 #     Enthalpy of formation: -1684.000 kJ/mol  01KON2
-      -analytic 	-17.71841E+0   00.00000E+0    21.07575E+3    00.00000E+0    00.00000E+0    
+      -analytic -17.71841E+0 00E+0 21.07575E+3 00E+0 00E+0
 
 CmCl3(cr)
-CmCl3 = +3.000Cl-      +1.000Cm+3     
-      log_k       +15.07            
-      delta_h     -141.840  #kJ/mol 
+CmCl3 = 3 Cl- + Cm+3
+      log_k 15.07
+      delta_h -141.84 #kJ/mol
 #     Enthalpy of formation: -974.400  kJ/mol  85BAR/PAR
-      -analytic 	-97.79301E-1   00.00000E+0    74.08819E+2    00.00000E+0    00.00000E+0    
+      -analytic -97.79301E-1 00E+0 74.08819E+2 00E+0 00E+0
 
 CmCO3OH(cr)
-Cm(CO3)(OH) = -1.000H+       +1.000CO3-2    +1.000Cm+3     +1.000H2O      
-      log_k       -10.34            #Estimation. Correlation with An(III).
-      -analytic 	-10.34000E+0   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+Cm(CO3)(OH) = - H+ + CO3-2 + Cm+3 + H2O
+      log_k -10.34 #Estimation. Correlation with An(III).
+      -analytic -10.34E+0 00E+0 00E+0 00E+0 00E+0
 
 CmCO3OH(s)
-CmOHCO3 = -1.000H+       +1.000CO3-2    +1.000Cm+3     +1.000H2O      
-      log_k       -6.15             #Estimated using the data for AmCO3OH(s).
-      -analytic 	-61.50000E-1   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+CmOHCO3 = - H+ + CO3-2 + Cm+3 + H2O
+      log_k -6.15 #Estimated using the data for AmCO3OH(s).
+      -analytic -61.5E-1 00E+0 00E+0 00E+0 00E+0
 
 CmCO3OH:0.5H2O(s)
-Cm(CO3)(OH):0.5H2O = -1.000H+       +1.000CO3-2    +1.000Cm+3     +1.500H2O      
-      log_k       -7.72             #Estimated by correlation with An(III) in function of ionic radii.
-      -analytic 	-77.20000E-1   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+Cm(CO3)(OH):0.5H2O = - H+ + CO3-2 + Cm+3 + 1.5 H2O
+      log_k -7.72 #Estimated by correlation with An(III) in function of ionic radii.
+      -analytic -77.2E-1 00E+0 00E+0 00E+0 00E+0
 
 CmF3(cr)
-CmF3 = +3.000F-       +1.000Cm+3     
-      log_k       -13.16            
-      delta_h     -32.036   #kJ/mol 
+CmF3 = 3 F- + Cm+3
+      log_k -13.16
+      delta_h -32.036 #kJ/mol
 #     Enthalpy of formation: -1589.014 kJ/mol  estimated by 97SVE/SHO equation
-      -analytic 	-18.77247E+0   00.00000E+0    16.73357E+2    00.00000E+0    00.00000E+0    
+      -analytic -18.77247E+0 00E+0 16.73357E+2 00E+0 00E+0
 
 CmOCl(cr)
-CmOCl = -2.000H+       +1.000Cl-      +1.000Cm+3     +1.000H2O      
-      log_k       +9.49             
-      delta_h     -104.710  #kJ/mol 
+CmOCl = -2 H+ + Cl- + Cm+3 + H2O
+      log_k 9.49
+      delta_h -104.71 #kJ/mol
 #     Enthalpy of formation: -963.200  kJ/mol  85BAR/PAR
-      -analytic 	-88.54405E-1   00.00000E+0    54.69384E+2    00.00000E+0    00.00000E+0    
+      -analytic -88.54405E-1 00E+0 54.69384E+2 00E+0 00E+0
 
 Co(cr)
-Co = +1.000Co+2     +2.000e-       
-      log_k       +9.74             
-      delta_h     -57.600   #kJ/mol 
+Co = Co+2 + 2 e-
+      log_k 9.74
+      delta_h -57.6 #kJ/mol
 #     Enthalpy of formation: +0.000    kJ/mol  87FER
-      -analytic 	-35.10868E-2   00.00000E+0    30.08658E+2    00.00000E+0    00.00000E+0    
+      -analytic -35.10868E-2 00E+0 30.08658E+2 00E+0 00E+0
 
 Co(FeO2)2(alpha)
-Co(FeO2)2 = +2.000Fe+3     +1.000Co+2     -8.000H+       +4.000H2O      
-      log_k       +0.73             
-      delta_h     -161.312  #kJ/mol 
+Co(FeO2)2 = 2 Fe+3 + Co+2 - 8 H+ + 4 H2O
+      log_k 0.73
+      delta_h -161.312 #kJ/mol
 #     Enthalpy of formation: -1139.720 kJ/mol  74NAU/RYZ
-      -analytic 	-27.53065E+0   00.00000E+0    84.25913E+2    00.00000E+0    00.00000E+0    
+      -analytic -27.53065E+0 00E+0 84.25913E+2 00E+0 00E+0
 
 Co(OH)2(s,blue)
-Co(OH)2 = +1.000Co+2     -2.000H+       +2.000H2O      
-      log_k       +13.80            #98PLY/ZHA1; Uncertainty by analogy with Co(OH)2(s,rose1). 
-      -analytic 	13.80000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+Co(OH)2 = Co+2 - 2 H+ + 2 H2O
+      log_k 13.8 #98PLY/ZHA1; Uncertainty by analogy with Co(OH)2(s,rose1).
+      -analytic 13.8E+0 00E+0 00E+0 00E+0 00E+0
 
 Co(OH)2(s,rose1)
-Co(OH)2 = +1.000Co+2     -2.000H+       +2.000H2O      
-      log_k       +12.20            #98PLY/ZHA1
-      delta_h     -88.460   #kJ/mol 
+Co(OH)2 = Co+2 - 2 H+ + 2 H2O
+      log_k 12.2 #98PLY/ZHA1
+      delta_h -88.46 #kJ/mol
 #     Enthalpy of formation: -540.800  kJ/mol  98PLY/ZHA1
-      -analytic 	-32.97527E-1   00.00000E+0    46.20588E+2    00.00000E+0    00.00000E+0    
+      -analytic -32.97527E-1 00E+0 46.20588E+2 00E+0 00E+0
 
 Co(OH)2(s,rose2)
-Co(OH)2 = +1.000Co+2     -2.000H+       +2.000H2O      
-      log_k       +13.20            #98PLY/ZHA1; Uncertainty by analogy with Co(OH)2(s,rose1).
-      delta_h     -93.560   #kJ/mol 
+Co(OH)2 = Co+2 - 2 H+ + 2 H2O
+      log_k 13.2 #98PLY/ZHA1; Uncertainty by analogy with Co(OH)2(s,rose1).
+      delta_h -93.56 #kJ/mol
 #     Enthalpy of formation: -535.700  kJ/mol  98PLY/ZHA1
-      -analytic 	-31.91008E-1   00.00000E+0    48.86979E+2    00.00000E+0    00.00000E+0    
+      -analytic -31.91008E-1 00E+0 48.86979E+2 00E+0 00E+0
 
 Co(SeO3):2H2O(s)
-Co(SeO3):2H2O = +1.000Co+2     +1.000SeO3-2   +2.000H2O      
-      log_k       -7.90             #05OLI/NOL
-      delta_h     -20.860   #kJ/mol 
+Co(SeO3):2H2O = Co+2 + SeO3-2 + 2 H2O
+      log_k -7.9 #05OLI/NOL
+      delta_h -20.86 #kJ/mol
 #     Enthalpy of formation: -1115.560 kJ/mol  05OLI/NOL
-      -analytic 	-11.55452E+0   00.00000E+0    10.89594E+2    00.00000E+0    00.00000E+0    
+      -analytic -11.55452E+0 00E+0 10.89594E+2 00E+0 00E+0
 
 Co(SeO4):6H2O(s)
-Co(SeO4):6H2O = +1.000Co+2     +1.000SeO4-2   +6.000H2O      
-      log_k       -1.76             #05OLI/NOL
-      delta_h     -3.400    #kJ/mol 
-#     Enthalpy of formation: -2372.678 kJ/mol  
-      -analytic 	-23.55654E-1   00.00000E+0    17.75944E+1    00.00000E+0    00.00000E+0    
+Co(SeO4):6H2O = Co+2 + SeO4-2 + 6 H2O
+      log_k -1.76 #05OLI/NOL
+      delta_h -3.4 #kJ/mol
+#     Enthalpy of formation: -2372.678 kJ/mol
+      -analytic -23.55654E-1 00E+0 17.75944E+1 00E+0 00E+0
 
 Co0.84Se(cr)
-Co0.84Se = +0.840Co+2     -1.000H+       -0.320e-       +1.000HSe-     
-      log_k       -9.30             
-      delta_h     +21.316   #kJ/mol 
+Co0.84Se = 0.84 Co+2 - H+ - 0.32 e- + HSe-
+      log_k -9.3
+      delta_h 21.316 #kJ/mol
 #     Enthalpy of formation: -55.400   kJ/mol  05OLI/NOL
-      -analytic 	-55.65597E-1   00.00000E+0    -11.13412E+2   00.00000E+0    00.00000E+0    
+      -analytic -55.65597E-1 00E+0 -11.13412E+2 00E+0 00E+0
 
 Co2SiO4(s)
-Co2SiO4 = +2.000Co+2     -4.000H+       +1.000H4(SiO4) 
-      log_k       +7.35             
-      delta_h     -99.394   #kJ/mol 
+Co2SiO4 = 2 Co+2 - 4 H+ + H4(SiO4)
+      log_k 7.35
+      delta_h -99.394 #kJ/mol
 #     Enthalpy of formation: -1477.000 kJ/mol  82WAG/EVA
-      -analytic 	-10.06308E+0   00.00000E+0    51.91710E+2    00.00000E+0    00.00000E+0    
+      -analytic -10.06308E+0 00E+0 51.9171E+2 00E+0 00E+0
 
 Co3(AsO4)2(s)
-Co3(AsO4)2 = +3.000Co+2     +2.000AsO4-3   
-      log_k       -27.56            
-      -analytic 	-27.56000E+0   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+Co3(AsO4)2 = 3 Co+2 + 2 AsO4-3
+      log_k -27.56
+      -analytic -27.56E+0 00E+0 00E+0 00E+0 00E+0
 
 Co3(PO4)2(s)
-Co3(PO4)2 = +3.000Co+2     -4.000H+       +2.000H2(PO4)- 
-      log_k       +4.36             #84VIE/TAR
-      -analytic 	43.60000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+Co3(PO4)2 = 3 Co+2 - 4 H+ + 2 H2(PO4)-
+      log_k 4.36 #84VIE/TAR
+      -analytic 43.6E-1 00E+0 00E+0 00E+0 00E+0
 
 Co3O4(s)
-Co3O4 = +3.000Co+2     -8.000H+       -2.000e-       +4.000H2O      
-      log_k       +54.86            
-      delta_h     -397.320  #kJ/mol 
+Co3O4 = 3 Co+2 - 8 H+ - 2 e- + 4 H2O
+      log_k 54.86
+      delta_h -397.32 #kJ/mol
 #     Enthalpy of formation: -918.800  kJ/mol  95ROB/HEM
-      -analytic 	-14.74748E+0   00.00000E+0    20.75347E+3    00.00000E+0    00.00000E+0    
+      -analytic -14.74748E+0 00E+0 20.75347E+3 00E+0 00E+0
 
 CoCl2(s)
-CoCl2 = +1.000Co+2     +2.000Cl-      
-      log_k       +8.47             
-      delta_h     -79.220   #kJ/mol 
+CoCl2 = Co+2 + 2 Cl-
+      log_k 8.47
+      delta_h -79.22 #kJ/mol
 #     Enthalpy of formation: -312.540  kJ/mol  98CHA
-      -analytic 	-54.08748E-1   00.00000E+0    41.37949E+2    00.00000E+0    00.00000E+0    
+      -analytic -54.08748E-1 00E+0 41.37949E+2 00E+0 00E+0
 
 CoCl2:6H2O(s)
-CoCl2:6H2O = +1.000Co+2     +2.000Cl-      +6.000H2O      
-      log_k       +2.54             #97MAR/SMI
-      delta_h     +8.060    #kJ/mol 97MAR/SMI
-#     Enthalpy of formation: -2114.800 kJ/mol  
-      -analytic 	39.52051E-1    00.00000E+0    -42.10031E+1   00.00000E+0    00.00000E+0    
+CoCl2:6H2O = Co+2 + 2 Cl- + 6 H2O
+      log_k 2.54 #97MAR/SMI
+      delta_h 8.06 #kJ/mol 97MAR/SMI
+#     Enthalpy of formation: -2114.800 kJ/mol
+      -analytic 39.52051E-1 00E+0 -42.10031E+1 00E+0 00E+0
 
 CoF2(s)
-CoF2 = +1.000Co+2     +2.000F-       
-      log_k       -1.39             
-      delta_h     -56.770   #kJ/mol 
+CoF2 = Co+2 + 2 F-
+      log_k -1.39
+      delta_h -56.77 #kJ/mol
 #     Enthalpy of formation: -671.530  kJ/mol  98CHA
-      -analytic 	-11.33568E+0   00.00000E+0    29.65304E+2    00.00000E+0    00.00000E+0    
+      -analytic -11.33568E+0 00E+0 29.65304E+2 00E+0 00E+0
 
 Coffinite
-U(SiO4) = +1.000U+4      -4.000H+       +1.000H4(SiO4) 
-      log_k       -4.47             
-      delta_h     -78.577   #kJ/mol 
-#     Enthalpy of formation: -1973.817 kJ/mol  
-      -analytic 	-18.23610E+0   00.00000E+0    41.04363E+2    00.00000E+0    00.00000E+0    
+U(SiO4) = U+4 - 4 H+ + H4(SiO4)
+      log_k -4.47
+      delta_h -78.577 #kJ/mol
+#     Enthalpy of formation: -1973.817 kJ/mol
+      -analytic -18.2361E+0 00E+0 41.04363E+2 00E+0 00E+0
 
 CoHPO4(s)
-CoHPO4 = +1.000Co+2     -1.000H+       +1.000H2(PO4)- 
-      log_k       +0.49             #84VIE/TAR
-      -analytic 	49.00000E-2    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+CoHPO4 = Co+2 - H+ + H2(PO4)-
+      log_k 0.49 #84VIE/TAR
+      -analytic 49E-2 00E+0 00E+0 00E+0 00E+0
 
 Compreignacite
-K2(UO2)6O4(OH)6:7H2O = +2.000K+       +6.000UO2+2    -14.000H+      +17.000H2O     
-      log_k       +35.80            #08GOR/FEI
-      -analytic 	35.80000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+K2(UO2)6O4(OH)6:7H2O = 2 K+ + 6 UO2+2 - 14 H+ + 17 H2O
+      log_k 35.8 #08GOR/FEI
+      -analytic 35.8E+0 00E+0 00E+0 00E+0 00E+0
 
 CoO(s)
-CoO = +1.000Co+2     -2.000H+       +1.000H2O      
-      log_k       +13.77            
-      delta_h     -105.530  #kJ/mol 
+CoO = Co+2 - 2 H+ + H2O
+      log_k 13.77
+      delta_h -105.53 #kJ/mol
 #     Enthalpy of formation: -237.900  kJ/mol  95ROB/HEM
-      -analytic 	-47.18062E-1   00.00000E+0    55.12216E+2    00.00000E+0    00.00000E+0    
+      -analytic -47.18062E-1 00E+0 55.12216E+2 00E+0 00E+0
 
 Corundum
-Al2O3 = +2.000Al+3     -6.000H+       +3.000H2O      
-      log_k       +18.30            
-      delta_h     -258.590  #kJ/mol 
+Al2O3 = 2 Al+3 - 6 H+ + 3 H2O
+      log_k 18.3
+      delta_h -258.59 #kJ/mol
 #     Enthalpy of formation: -1675.700 kJ/mol  89COX/WAG
-      -analytic 	-27.00302E+0   00.00000E+0    13.50710E+3    00.00000E+0    00.00000E+0    
+      -analytic -27.00302E+0 00E+0 13.5071E+3 00E+0 00E+0
 
 CoS(alpha)
-CoS = +1.000Co+2     -1.000H+       +1.000HS-      
-      log_k       -7.44             #90DYR/KRE
-      delta_h     +11.836   #kJ/mol 
-#     Enthalpy of formation: -85.735   kJ/mol  
-      -analytic 	-53.66422E-1   00.00000E+0    -61.82373E+1   00.00000E+0    00.00000E+0    
+CoS = Co+2 - H+ + HS-
+      log_k -7.44 #90DYR/KRE
+      delta_h 11.836 #kJ/mol
+#     Enthalpy of formation: -85.735   kJ/mol
+      -analytic -53.66422E-1 00E+0 -61.82373E+1 00E+0 00E+0
 
 CoS(beta)
-CoS = +1.000Co+2     -1.000H+       +1.000HS-      
-      log_k       -11.07            #90DYR/KRE
-      -analytic 	-11.07000E+0   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+CoS = Co+2 - H+ + HS-
+      log_k -11.07 #90DYR/KRE
+      -analytic -11.07E+0 00E+0 00E+0 00E+0 00E+0
 
 CoSe2(cr)
-CoSe2 = +1.000Co+2     -2.000H+       -2.000e-       +2.000HSe-     
-      log_k       -23.09            
-      delta_h     +76.500   #kJ/mol 
+CoSe2 = Co+2 - 2 H+ - 2 e- + 2 HSe-
+      log_k -23.09
+      delta_h 76.5 #kJ/mol
 #     Enthalpy of formation: -105.500  kJ/mol  05OLI/NOL
-      -analytic 	-96.87775E-1   00.00000E+0    -39.95873E+2   00.00000E+0    00.00000E+0    
+      -analytic -96.87775E-1 00E+0 -39.95873E+2 00E+0 00E+0
 
 CoSO4(s)
-CoSO4 = +1.000Co+2     +1.000SO4-2    
-      log_k       +3.01             
-      delta_h     -78.680   #kJ/mol 
+CoSO4 = Co+2 + SO4-2
+      log_k 3.01
+      delta_h -78.68 #kJ/mol
 #     Enthalpy of formation: -888.260  kJ/mol  98CHA
-      -analytic 	-10.77414E+0   00.00000E+0    41.09743E+2    00.00000E+0    00.00000E+0    
+      -analytic -10.77414E+0 00E+0 41.09743E+2 00E+0 00E+0
 
 CoSO4:6H2O(s)
-CoSO4:6H2O = +1.000Co+2     +1.000SO4-2    +6.000H2O      
-      log_k       -2.20             
-      delta_h     +1.570    #kJ/mol 
+CoSO4:6H2O = Co+2 + SO4-2 + 6 H2O
+      log_k -2.2
+      delta_h 1.57 #kJ/mol
 #     Enthalpy of formation: -2683.490 kJ/mol  74NAU/RYZ
-      -analytic 	-19.24948E-1   00.00000E+0    -82.00681E+0   00.00000E+0    00.00000E+0    
+      -analytic -19.24948E-1 00E+0 -82.00681E+0 00E+0 00E+0
 
 CoSO4:H2O(s)
-CoSO4:H2O = +1.000Co+2     +1.000SO4-2    +1.000H2O      
-      log_k       -1.05             
-      delta_h     -52.050   #kJ/mol 
+CoSO4:H2O = Co+2 + SO4-2 + H2O
+      log_k -1.05
+      delta_h -52.05 #kJ/mol
 #     Enthalpy of formation: -1200.720 kJ/mol  74NAU/RYZ
-      -analytic 	-10.16877E+0   00.00000E+0    27.18761E+2    00.00000E+0    00.00000E+0    
+      -analytic -10.16877E+0 00E+0 27.18761E+2 00E+0 00E+0
 
 Cotunnite
-PbCl2 = +1.000Pb+2     +2.000Cl-      
-      log_k       -4.81             
-      delta_h     +26.160   #kJ/mol 
+PbCl2 = Pb+2 + 2 Cl-
+      log_k -4.81
+      delta_h 26.16 #kJ/mol
 #     Enthalpy of formation: -359.400  kJ/mol  98CHA
-      -analytic 	-22.69647E-2   00.00000E+0    -13.66432E+2   00.00000E+0    00.00000E+0    
+      -analytic -22.69647E-2 00E+0 -13.66432E+2 00E+0 00E+0
 
 Covellite
-CuS = +1.000Cu+2     -1.000H+       +1.000HS-      
-      log_k       -22.06            #94THO/HEL
-      delta_h     +97.475   #kJ/mol 
-#     Enthalpy of formation: -48.875   kJ/mol  
-      -analytic 	-49.83113E-1   00.00000E+0    -50.91474E+2   00.00000E+0    00.00000E+0    
+CuS = Cu+2 - H+ + HS-
+      log_k -22.06 #94THO/HEL
+      delta_h 97.475 #kJ/mol
+#     Enthalpy of formation: -48.875   kJ/mol
+      -analytic -49.83113E-1 00E+0 -50.91474E+2 00E+0 00E+0
 
 Cr(cr)
-Cr = +8.000H+       +6.000e-       +1.000CrO4-2   -4.000H2O      
-      log_k       -39.31            
-      delta_h     +264.320  #kJ/mol 
+Cr = 8 H+ + 6 e- + CrO4-2 - 4 H2O
+      log_k -39.31
+      delta_h 264.32 #kJ/mol
 #     Enthalpy of formation: +0.000    kJ/mol  98CHA, 04CHI
-      -analytic 	69.96876E-1    00.00000E+0    -13.80640E+3   00.00000E+0    00.00000E+0    
+      -analytic 69.96876E-1 00E+0 -13.8064E+3 00E+0 00E+0
 
 Cr(OH)2(cr)
-Cr(OH)2 = -2.000H+       +1.000Cr+2     +2.000H2O      
-      log_k       +11.00            #41HUM/STO, 04CHI
-      delta_h     -75.459   #kJ/mol 
-#     Enthalpy of formation: -653.814  kJ/mol  
-      -analytic 	-22.19849E-1   00.00000E+0    39.41498E+2    00.00000E+0    00.00000E+0    
+Cr(OH)2 = -2 H+ + Cr+2 + 2 H2O
+      log_k 11 #41HUM/STO, 04CHI
+      delta_h -75.459 #kJ/mol
+#     Enthalpy of formation: -653.814  kJ/mol
+      -analytic -22.19849E-1 00E+0 39.41498E+2 00E+0 00E+0
 
 Cr(OH)2(H2PO4)(s)
-Cr(OH)2(H2PO4) = -2.000H+       +1.000H2(PO4)- +1.000Cr+3     +2.000H2O      
-      log_k       +0.89             #04RAI/MOO
-      -analytic 	89.00000E-2    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+Cr(OH)2(H2PO4) = -2 H+ + H2(PO4)- + Cr+3 + 2 H2O
+      log_k 0.89 #04RAI/MOO
+      -analytic 89E-2 00E+0 00E+0 00E+0 00E+0
 
 Cr(OH)3(cr)
-Cr(OH)3 = -3.000H+       +1.000Cr+3     +3.000H2O      
-      log_k       +7.50             #04RAI/MOO
-      delta_h     -104.751  #kJ/mol 
-#     Enthalpy of formation: -993.239  kJ/mol  
-      -analytic 	-10.85159E+0   00.00000E+0    54.71526E+2    00.00000E+0    00.00000E+0    
+Cr(OH)3 = -3 H+ + Cr+3 + 3 H2O
+      log_k 7.5 #04RAI/MOO
+      delta_h -104.751 #kJ/mol
+#     Enthalpy of formation: -993.239  kJ/mol
+      -analytic -10.85159E+0 00E+0 54.71526E+2 00E+0 00E+0
 
 Cr2(SO4)3(s)
-Cr2(SO4)3 = +3.000SO4-2    +2.000Cr+3     
-      log_k       +4.38             
-      delta_h     -277.720  #kJ/mol 
+Cr2(SO4)3 = 3 SO4-2 + 2 Cr+3
+      log_k 4.38
+      delta_h -277.72 #kJ/mol
 #     Enthalpy of formation: -2931.300 kJ/mol  91KNA/KUB
-      -analytic 	-44.27446E+0   00.00000E+0    14.50633E+3    00.00000E+0    00.00000E+0    
+      -analytic -44.27446E+0 00E+0 14.50633E+3 00E+0 00E+0
 
 Cr2O3(cr)
-Cr2O3 = -6.000H+       +2.000Cr+3     +3.000H2O      
-      log_k       +7.75             
-      delta_h     -197.990  #kJ/mol 
+Cr2O3 = -6 H+ + 2 Cr+3 + 3 H2O
+      log_k 7.75
+      delta_h -197.99 #kJ/mol
 #     Enthalpy of formation: -1140.500 kJ/mol  04CHI
-      -analytic 	-26.93636E+0   00.00000E+0    10.34174E+3    00.00000E+0    00.00000E+0    
+      -analytic -26.93636E+0 00E+0 10.34174E+3 00E+0 00E+0
 
 Cr2S3(s)
-Cr2S3 = -3.000H+       +3.000HS-      +2.000Cr+3     
-      log_k       +3.26             
-      delta_h     -195.200  #kJ/mol 
+Cr2S3 = -3 H+ + 3 HS- + 2 Cr+3
+      log_k 3.26
+      delta_h -195.2 #kJ/mol
 #     Enthalpy of formation: -334.700  kJ/mol  84PAN
-      -analytic 	-30.93757E+0   00.00000E+0    10.19601E+3    00.00000E+0    00.00000E+0    
+      -analytic -30.93757E+0 00E+0 10.19601E+3 00E+0 00E+0
 
 CrCl2(cr)
-CrCl2 = +2.000Cl-      +1.000Cr+2     
-      log_k       +12.73            
-      delta_h     -103.474  #kJ/mol 
+CrCl2 = 2 Cl- + Cr+2
+      log_k 12.73
+      delta_h -103.474 #kJ/mol
 #     Enthalpy of formation: -388.300  kJ/mol  98BAL/NOR
-      -analytic 	-53.97867E-1   00.00000E+0    54.04823E+2    00.00000E+0    00.00000E+0    
+      -analytic -53.97867E-1 00E+0 54.04823E+2 00E+0 00E+0
 
 CrCl3(cr)
-CrCl3 = +3.000Cl-      +1.000Cr+3     
-      log_k       +20.19            
-      delta_h     -197.340  #kJ/mol 
+CrCl3 = 3 Cl- + Cr+3
+      log_k 20.19
+      delta_h -197.34 #kJ/mol
 #     Enthalpy of formation: -544.400  kJ/mol  98BAL/NOR
-      -analytic 	-14.38248E+0   00.00000E+0    10.30779E+3    00.00000E+0    00.00000E+0    
+      -analytic -14.38248E+0 00E+0 10.30779E+3 00E+0 00E+0
 
 Cristobalite
-SiO2 = +1.000H4(SiO4) -2.000H2O      
-      log_k       -3.16             
-      delta_h     +16.500   #kJ/mol 
+SiO2 = H4(SiO4) - 2 H2O
+      log_k -3.16
+      delta_h 16.5 #kJ/mol
 #     Enthalpy of formation: -906.034  kJ/mol  04FAB/SAX
-      -analytic 	-26.93241E-2   00.00000E+0    -86.18550E+1   00.00000E+0    00.00000E+0    
+      -analytic -26.93241E-2 00E+0 -86.1855E+1 00E+0 00E+0
 
 CrO2(cr)
-CrO2 = +4.000H+       +2.000e-       +1.000CrO4-2   -2.000H2O      
-      log_k       -51.68            
-      delta_h     +290.560  #kJ/mol 
+CrO2 = 4 H+ + 2 e- + CrO4-2 - 2 H2O
+      log_k -51.68
+      delta_h 290.56 #kJ/mol
 #     Enthalpy of formation: -597.900  kJ/mol  93BAR, 04CHI
-      -analytic 	-77.60731E-2   00.00000E+0    -15.17701E+3   00.00000E+0    00.00000E+0    
+      -analytic -77.60731E-2 00E+0 -15.17701E+3 00E+0 00E+0
 
 CrO3(cr)
-CrO3 = +2.000H+       +1.000CrO4-2   -1.000H2O      
-      log_k       -3.02             
-      delta_h     -10.070   #kJ/mol 
+CrO3 = 2 H+ + CrO4-2 - H2O
+      log_k -3.02
+      delta_h -10.07 #kJ/mol
 #     Enthalpy of formation: -583.100  kJ/mol  98BAL/NOR, 04CHI
-      -analytic 	-47.84188E-1   00.00000E+0    52.59927E+1    00.00000E+0    00.00000E+0    
+      -analytic -47.84188E-1 00E+0 52.59927E+1 00E+0 00E+0
 
 Crocoite
-PbCrO4 = +1.000Pb+2     +1.000CrO4-2   
-      log_k       -12.55            #42KOL/PER
-      delta_h     +48.940   #kJ/mol 
+PbCrO4 = Pb+2 + CrO4-2
+      log_k -12.55 #42KOL/PER
+      delta_h 48.94 #kJ/mol
 #     Enthalpy of formation: -927.020  kJ/mol  75DEL/MCC
-      -analytic 	-39.76080E-1   00.00000E+0    -25.56314E+2   00.00000E+0    00.00000E+0    
+      -analytic -39.7608E-1 00E+0 -25.56314E+2 00E+0 00E+0
 
 Cronstedtite-Th
-Fe4SiO5(OH)4 = +2.000Fe+3     +2.000Fe+2     -10.000H+      +1.000H4(SiO4) +5.000H2O      
-      log_k       +16.11            
-      delta_h     -256.496  #kJ/mol 
+Fe4SiO5(OH)4 = 2 Fe+3 + 2 Fe+2 - 10 H+ + H4(SiO4) + 5 H2O
+      log_k 16.11
+      delta_h -256.496 #kJ/mol
 #     Enthalpy of formation: -2914.550 kJ/mol  15BLA/VIE
-      -analytic 	-28.82617E+0   00.00000E+0    13.39772E+3    00.00000E+0    00.00000E+0    
-      -Vm       76.800
+      -analytic -28.82617E+0 00E+0 13.39772E+3 00E+0 00E+0
+      -Vm 76.8
 
 CrPO4(green)
-CrPO4 = -2.000H+       +1.000H2(PO4)- +1.000Cr+3     
-      log_k       -3.06             #51ZHA
-      -analytic 	-30.60000E-1   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+CrPO4 = -2 H+ + H2(PO4)- + Cr+3
+      log_k -3.06 #51ZHA
+      -analytic -30.6E-1 00E+0 00E+0 00E+0 00E+0
 
 CrPO4(purple)
-CrPO4 = -2.000H+       +1.000H2(PO4)- +1.000Cr+3     
-      log_k       +2.56             #51ZHA
-      -analytic 	25.60000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+CrPO4 = -2 H+ + H2(PO4)- + Cr+3
+      log_k 2.56 #51ZHA
+      -analytic 25.6E-1 00E+0 00E+0 00E+0 00E+0
 
 CrS(s)
-CrS = -1.000H+       +1.000HS-      +1.000Cr+2     
-      log_k       +1.66             
-      delta_h     -38.771   #kJ/mol 
+CrS = - H+ + HS- + Cr+2
+      log_k 1.66
+      delta_h -38.771 #kJ/mol
 #     Enthalpy of formation: -135.143  kJ/mol  84PAN
-      -analytic 	-51.32388E-1   00.00000E+0    20.25150E+2    00.00000E+0    00.00000E+0    
+      -analytic -51.32388E-1 00E+0 20.2515E+2 00E+0 00E+0
 
 Cs(cr)
-Cs = +1.000Cs+      +1.000e-       
-      log_k       +51.06            
-      delta_h     -258.000  #kJ/mol 
+Cs = Cs+ + e-
+      log_k 51.06
+      delta_h -258 #kJ/mol
 #     Enthalpy of formation: +0.000    kJ/mol  92GRE/FUG
-      -analytic 	58.60340E-1    00.00000E+0    13.47628E+3    00.00000E+0    00.00000E+0    
+      -analytic 58.6034E-1 00E+0 13.47628E+3 00E+0 00E+0
 
 Cs2(CO3)(s)
-Cs2(CO3) = +2.000Cs+      +1.000CO3-2    
-      log_k       +9.90             
-      delta_h     -53.609   #kJ/mol 
-#     Enthalpy of formation: -1137.620 kJ/mol  
-      -analytic 	50.81064E-2    00.00000E+0    28.00193E+2    00.00000E+0    00.00000E+0    
+Cs2(CO3) = 2 Cs+ + CO3-2
+      log_k 9.9
+      delta_h -53.609 #kJ/mol
+#     Enthalpy of formation: -1137.620 kJ/mol
+      -analytic 50.81064E-2 00E+0 28.00193E+2 00E+0 00E+0
 
 Cs2(SO4)(s)
-Cs2(SO4) = +2.000Cs+      +1.000SO4-2    
-      log_k       +0.58             
-      delta_h     +17.769   #kJ/mol 
-#     Enthalpy of formation: -1443.108 kJ/mol  
-      -analytic 	36.92995E-1    00.00000E+0    -92.81395E+1   00.00000E+0    00.00000E+0    
+Cs2(SO4) = 2 Cs+ + SO4-2
+      log_k 0.58
+      delta_h 17.769 #kJ/mol
+#     Enthalpy of formation: -1443.108 kJ/mol
+      -analytic 36.92995E-1 00E+0 -92.81395E+1 00E+0 00E+0
 
 Cs2MoO4(s)
-Cs2MoO4 = +2.000Cs+      +1.000MoO4-2   
-      log_k       +2.21             
-      delta_h     +1.731    #kJ/mol 
-#     Enthalpy of formation: -1514.730 kJ/mol  
-      -analytic 	25.13258E-1    00.00000E+0    -90.41643E+0   00.00000E+0    00.00000E+0    
+Cs2MoO4 = 2 Cs+ + MoO4-2
+      log_k 2.21
+      delta_h 1.731 #kJ/mol
+#     Enthalpy of formation: -1514.730 kJ/mol
+      -analytic 25.13258E-1 00E+0 -90.41643E+0 00E+0 00E+0
 
 Cs2O(s)
-Cs2O = +2.000Cs+      -2.000H+       +1.000H2O      
-      log_k       +89.68            
-      delta_h     -456.069  #kJ/mol 
-#     Enthalpy of formation: -345.759  kJ/mol  
-      -analytic 	97.80141E-1    00.00000E+0    23.82214E+3    00.00000E+0    00.00000E+0    
+Cs2O = 2 Cs+ - 2 H+ + H2O
+      log_k 89.68
+      delta_h -456.069 #kJ/mol
+#     Enthalpy of formation: -345.759  kJ/mol
+      -analytic 97.80141E-1 00E+0 23.82214E+3 00E+0 00E+0
 
 CsBr(cr)
-CsBr = +1.000Cs+      +1.000Br-      
-      log_k       +0.72             
-      delta_h     +26.190   #kJ/mol 
+CsBr = Cs+ + Br-
+      log_k 0.72
+      delta_h 26.19 #kJ/mol
 #     Enthalpy of formation: -405.600  kJ/mol  01LEM/FUG
-      -analytic 	53.08291E-1    00.00000E+0    -13.67999E+2   00.00000E+0    00.00000E+0    
+      -analytic 53.08291E-1 00E+0 -13.67999E+2 00E+0 00E+0
 
 CsCl(cr)
-CsCl  = +1.000Cs+      +1.000Cl-      
-      log_k       +1.55             
-      delta_h     +17.230   #kJ/mol 
+CsCl = Cs+ + Cl-
+      log_k 1.55
+      delta_h 17.23 #kJ/mol
 #     Enthalpy of formation: -442.310  kJ/mol  01LEM/FUG
-      -analytic 	45.68566E-1    00.00000E+0    -89.99856E+1   00.00000E+0    00.00000E+0    
+      -analytic 45.68566E-1 00E+0 -89.99856E+1 00E+0 00E+0
 
 CSH0.8
-Ca0.8SiO2.8:1.54H2O = +0.800Ca+2     -1.600H+       +1.000H4(SiO4) +0.340H2O      
-      log_k       +11.05            #10BLA/BOU1
-      delta_h     -47.646   #kJ/mol 
+Ca0.8SiO2.8:1.54H2O = 0.8 Ca+2 - 1.6 H+ + H4(SiO4) + 0.34 H2O
+      log_k 11.05 #10BLA/BOU1
+      delta_h -47.646 #kJ/mol
 #     Enthalpy of formation: -1945.130 kJ/mol  10BLA/BOU1
-      -analytic 	27.02779E-1    00.00000E+0    24.88724E+2    00.00000E+0    00.00000E+0    
-      -Vm       59.290
+      -analytic 27.02779E-1 00E+0 24.88724E+2 00E+0 00E+0
+      -Vm 59.29
 
 CSH1.2
-Ca1.2SiO3.2:2.06H2O = +1.200Ca+2     -2.400H+       +1.000H4(SiO4) +1.260H2O      
-      log_k       +19.30            #10BLA/BOU1
-      delta_h     -88.600   #kJ/mol 
+Ca1.2SiO3.2:2.06H2O = 1.2 Ca+2 - 2.4 H+ + H4(SiO4) + 1.26 H2O
+      log_k 19.3 #10BLA/BOU1
+      delta_h -88.6 #kJ/mol
 #     Enthalpy of formation: -2384.340 kJ/mol  10BLA/BOU1
-      -analytic 	37.77946E-1    00.00000E+0    46.27900E+2    00.00000E+0    00.00000E+0    
-      -Vm       71.950
+      -analytic 37.77946E-1 00E+0 46.279E+2 00E+0 00E+0
+      -Vm 71.95
 
 CSH1.6
-Ca1.6SiO3.6:2.58H2O = +1.600Ca+2     -3.200H+       +1.000H4(SiO4) +2.180H2O      
-      log_k       +28.00            #10BLA/BOU1
-      delta_h     -133.313  #kJ/mol 
+Ca1.6SiO3.6:2.58H2O = 1.6 Ca+2 - 3.2 H+ + H4(SiO4) + 2.18 H2O
+      log_k 28 #10BLA/BOU1
+      delta_h -133.313 #kJ/mol
 #     Enthalpy of formation: -2819.790 kJ/mol  10BLA/BOU1
-      -analytic 	46.44565E-1    00.00000E+0    69.63423E+2    00.00000E+0    00.00000E+0    
-      -Vm       84.680
+      -analytic 46.44565E-1 00E+0 69.63423E+2 00E+0 00E+0
+      -Vm 84.68
 
 Cu(cr)
-Cu = +1.000Cu+2     +2.000e-       
-      log_k       -11.39            
-      delta_h     +64.900   #kJ/mol 
+Cu = Cu+2 + 2 e-
+      log_k -11.39
+      delta_h 64.9 #kJ/mol
 #     Enthalpy of formation: +0.000    kJ/mol  01LEM/FUG
-      -analytic 	-20.00807E-3   00.00000E+0    -33.89963E+2   00.00000E+0    00.00000E+0    
+      -analytic -20.00807E-3 00E+0 -33.89963E+2 00E+0 00E+0
 
 Cu(OH)2(s)
-Cu(OH)2 = +1.000Cu+2     -2.000H+       +2.000H2O      
-      log_k       +8.64             #97BEV/PUI
-      delta_h     -62.764   #kJ/mol 
-#     Enthalpy of formation: -443.996  kJ/mol  
-      -analytic 	-23.55781E-1   00.00000E+0    32.78392E+2    00.00000E+0    00.00000E+0    
+Cu(OH)2 = Cu+2 - 2 H+ + 2 H2O
+      log_k 8.64 #97BEV/PUI
+      delta_h -62.764 #kJ/mol
+#     Enthalpy of formation: -443.996  kJ/mol
+      -analytic -23.55781E-1 00E+0 32.78392E+2 00E+0 00E+0
 
 Cu(SeO3):2H2O(s)
-Cu(SeO3):2H2O = +1.000Cu+2     +1.000SeO3-2   +2.000H2O      
-      log_k       -9.50             #Average value from 56CHU2 and 93SLA/POP in 05OLI/NOL
-      delta_h     -15.320   #kJ/mol 
+Cu(SeO3):2H2O = Cu+2 + SeO3-2 + 2 H2O
+      log_k -9.5 #Average value from 56CHU2 and 93SLA/POP in 05OLI/NOL
+      delta_h -15.32 #kJ/mol
 #     Enthalpy of formation: -998.600  kJ/mol  05OLI/NOL
-      -analytic 	-12.18395E+0   00.00000E+0    80.02193E+1    00.00000E+0    00.00000E+0    
+      -analytic -12.18395E+0 00E+0 80.02193E+1 00E+0 00E+0
 
 Cu(SeO4):5H2O(s)
-Cu(SeO4):5H2O = +1.000Cu+2     +1.000SeO4-2   +5.000H2O      
-      log_k       -2.44             #05OLI/NOL
-      delta_h     +5.580    #kJ/mol 
+Cu(SeO4):5H2O = Cu+2 + SeO4-2 + 5 H2O
+      log_k -2.44 #05OLI/NOL
+      delta_h 5.58 #kJ/mol
 #     Enthalpy of formation: -1973.330 kJ/mol  05OLI/NOL
-      -analytic 	-14.62426E-1   00.00000E+0    -29.14637E+1   00.00000E+0    00.00000E+0    
+      -analytic -14.62426E-1 00E+0 -29.14637E+1 00E+0 00E+0
 
 Cu1.75S(cr)
-Cu1.75S = +0.250Cu+2     +1.500Cu+      -1.000H+       +1.000HS-      
-      log_k       -31.22            #94THO/HEL
-      delta_h     +179.717  #kJ/mol 
-#     Enthalpy of formation: -73.910   kJ/mol  
-      -analytic 	26.50669E-2    00.00000E+0    -93.87273E+2   00.00000E+0    00.00000E+0    
+Cu1.75S = 0.25 Cu+2 + 1.5 Cu+ - H+ + HS-
+      log_k -31.22 #94THO/HEL
+      delta_h 179.717 #kJ/mol
+#     Enthalpy of formation: -73.910   kJ/mol
+      -analytic 26.50669E-2 00E+0 -93.87273E+2 00E+0 00E+0
 
 Cu1.934S(cr)
-Cu1.934S = +0.066Cu+2     +1.868Cu+      -1.000H+       +1.000HS-      
-      log_k       -33.33            #94THO/HEL
-      delta_h     +198.224  #kJ/mol 
-#     Enthalpy of formation: -78.382   kJ/mol  
-      -analytic 	13.97354E-1    00.00000E+0    -10.35396E+3   00.00000E+0    00.00000E+0    
+Cu1.934S = 0.066 Cu+2 + 1.868 Cu+ - H+ + HS-
+      log_k -33.33 #94THO/HEL
+      delta_h 198.224 #kJ/mol
+#     Enthalpy of formation: -78.382   kJ/mol
+      -analytic 13.97354E-1 00E+0 -10.35396E+3 00E+0 00E+0
 
 Cu2Cl(OH)3(am)
-Cu2Cl(OH)3 = +2.000Cu+2     -3.000H+       +1.000Cl-      +3.000H2O      
-      log_k       +7.46             #00PUI/TAX
-      delta_h     -79.445   #kJ/mol 97LUB/KOL
-#     Enthalpy of formation: -815.325  kJ/mol  
-      -analytic 	-64.58167E-1   00.00000E+0    41.49701E+2    00.00000E+0    00.00000E+0    
+Cu2Cl(OH)3 = 2 Cu+2 - 3 H+ + Cl- + 3 H2O
+      log_k 7.46 #00PUI/TAX
+      delta_h -79.445 #kJ/mol 97LUB/KOL
+#     Enthalpy of formation: -815.325  kJ/mol
+      -analytic -64.58167E-1 00E+0 41.49701E+2 00E+0 00E+0
 
 Cu2Cl(OH)3(s)
-Cu2Cl(OH)3 = +2.000Cu+2     -3.000H+       +1.000Cl-      +3.000H2O      
-      log_k       +6.90             #97LUB/KOL
-      delta_h     -79.445   #kJ/mol 97LUB/KOL
-#     Enthalpy of formation: -815.325  kJ/mol  
-      -analytic 	-70.18167E-1   00.00000E+0    41.49701E+2    00.00000E+0    00.00000E+0    
+Cu2Cl(OH)3 = 2 Cu+2 - 3 H+ + Cl- + 3 H2O
+      log_k 6.9 #97LUB/KOL
+      delta_h -79.445 #kJ/mol 97LUB/KOL
+#     Enthalpy of formation: -815.325  kJ/mol
+      -analytic -70.18167E-1 00E+0 41.49701E+2 00E+0 00E+0
 
 Cu2O(cr)
-Cu2O = +2.000Cu+      -2.000H+       +1.000H2O      
-      log_k       -0.62             #11PAL
-      delta_h     +18.446   #kJ/mol 
-#     Enthalpy of formation: -163.099  kJ/mol  
-      -analytic 	26.11600E-1    00.00000E+0    -96.35017E+1   00.00000E+0    00.00000E+0    
+Cu2O = 2 Cu+ - 2 H+ + H2O
+      log_k -0.62 #11PAL
+      delta_h 18.446 #kJ/mol
+#     Enthalpy of formation: -163.099  kJ/mol
+      -analytic 26.116E-1 00E+0 -96.35017E+1 00E+0 00E+0
 
 Cu2Se(alfa)
-Cu2Se = +2.000Cu+      -1.000H+       +1.000HSe-     
-      log_k       -45.89            #01SEB/POT2
-      delta_h     +214.778  #kJ/mol 
+Cu2Se = 2 Cu+ - H+ + HSe-
+      log_k -45.89 #01SEB/POT2
+      delta_h 214.778 #kJ/mol
 #     Enthalpy of formation: -59.300   kJ/mol  05OLI/NOL
-      -analytic 	-82.62510E-1   00.00000E+0    -11.21864E+3   00.00000E+0    00.00000E+0    
+      -analytic -82.6251E-1 00E+0 -11.21864E+3 00E+0 00E+0
 
 Cu3(AsO4)2(s)
-Cu3(AsO4)2 = +3.000Cu+2     +2.000AsO4-3   
-      log_k       -34.88            
-      -analytic 	-34.88000E+0   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+Cu3(AsO4)2 = 3 Cu+2 + 2 AsO4-3
+      log_k -34.88
+      -analytic -34.88E+0 00E+0 00E+0 00E+0 00E+0
 
 CuCl(s)
-CuCl = +1.000Cu+      +1.000Cl-      
-      log_k       -6.82             #97WAN/ZHA
-      delta_h     +41.579   #kJ/mol 
+CuCl = Cu+ + Cl-
+      log_k -6.82 #97WAN/ZHA
+      delta_h 41.579 #kJ/mol
 #     Enthalpy of formation: -138.070  kJ/mol  85CHA/DAV
-      -analytic 	46.43281E-2    00.00000E+0    -21.71822E+2   00.00000E+0    00.00000E+0    
+      -analytic 46.43281E-2 00E+0 -21.71822E+2 00E+0 00E+0
 
 CuCO3(s)
-CuCO3 = +1.000Cu+2     +1.000CO3-2    
-      log_k       -11.45            #99GRA/BER in 00PUI/TAX
-      delta_h     -4.977    #kJ/mol 
-#     Enthalpy of formation: -605.353  kJ/mol  
-      -analytic 	-12.32193E+0   00.00000E+0    25.99668E+1    00.00000E+0    00.00000E+0    
+CuCO3 = Cu+2 + CO3-2
+      log_k -11.45 #99GRA/BER in 00PUI/TAX
+      delta_h -4.977 #kJ/mol
+#     Enthalpy of formation: -605.353  kJ/mol
+      -analytic -12.32193E+0 00E+0 25.99668E+1 00E+0 00E+0
 
 CuO(s)
-CuO = +1.000Cu+2     -2.000H+       +1.000H2O      
-      log_k       +7.63             #21RIB/COL from 65SCH/ALT
-      delta_h     -64.616   #kJ/mol 
-#     Enthalpy of formation: -156.313  kJ/mol  
-      -analytic 	-36.90237E-1   00.00000E+0    33.75129E+2    00.00000E+0    00.00000E+0    
+CuO = Cu+2 - 2 H+ + H2O
+      log_k 7.63 #21RIB/COL from 65SCH/ALT
+      delta_h -64.616 #kJ/mol
+#     Enthalpy of formation: -156.313  kJ/mol
+      -analytic -36.90237E-1 00E+0 33.75129E+2 00E+0 00E+0
 
 CuSe(alfa)
-CuSe = +1.000Cu+2     -1.000H+       +1.000HSe-     
-      log_k       -25.46            
-      delta_h     +118.700  #kJ/mol 
+CuSe = Cu+2 - H+ + HSe-
+      log_k -25.46
+      delta_h 118.7 #kJ/mol
 #     Enthalpy of formation: -39.500   kJ/mol  05OLI/NOL
-      -analytic 	-46.64653E-1   00.00000E+0    -62.00133E+2   00.00000E+0    00.00000E+0    
+      -analytic -46.64653E-1 00E+0 -62.00133E+2 00E+0 00E+0
 
 CuSe(beta)
-CuSe = +1.000Cu+2     -1.000H+       +1.000HSe-     
-      log_k       -25.13            
-      delta_h     +116.000  #kJ/mol 
+CuSe = Cu+2 - H+ + HSe-
+      log_k -25.13
+      delta_h 116 #kJ/mol
 #     Enthalpy of formation: -36.800   kJ/mol  05OLI/NOL
-      -analytic 	-48.07672E-1   00.00000E+0    -60.59102E+2   00.00000E+0    00.00000E+0    
+      -analytic -48.07672E-1 00E+0 -60.59102E+2 00E+0 00E+0
 
 Dawsonite
-NaAl(CO3)(OH)2 = +1.000Na+      +1.000Al+3     -2.000H+       +1.000CO3-2    +2.000H2O      
-      log_k       -6.00             
-      delta_h     -61.630   #kJ/mol 
+NaAl(CO3)(OH)2 = Na+ + Al+3 - 2 H+ + CO3-2 + 2 H2O
+      log_k -6
+      delta_h -61.63 #kJ/mol
 #     Enthalpy of formation: -1964.000 kJ/mol  76FER/STU
-      -analytic 	-16.79711E+0   00.00000E+0    32.19159E+2    00.00000E+0    00.00000E+0    
-      -Vm       59.300
+      -analytic -16.79711E+0 00E+0 32.19159E+2 00E+0 00E+0
+      -Vm 59.3
 
 Diaspore
-AlO(OH) = +1.000Al+3     -3.000H+       +2.000H2O      
-      log_k       +6.87             
-      delta_h     -108.760  #kJ/mol 
+AlO(OH) = Al+3 - 3 H+ + 2 H2O
+      log_k 6.87
+      delta_h -108.76 #kJ/mol
 #     Enthalpy of formation: -1001.300 kJ/mol  95ROB/HEM
-      -analytic 	-12.18393E+0   00.00000E+0    56.80930E+2    00.00000E+0    00.00000E+0    
+      -analytic -12.18393E+0 00E+0 56.8093E+2 00E+0 00E+0
 
 Dickite
-Al2Si2O5(OH)4 = +2.000Al+3     -6.000H+       +2.000H4(SiO4) +1.000H2O      
-      log_k       +9.39             
-      delta_h     -185.218  #kJ/mol 
+Al2Si2O5(OH)4 = 2 Al+3 - 6 H+ + 2 H4(SiO4) + H2O
+      log_k 9.39
+      delta_h -185.218 #kJ/mol
 #     Enthalpy of formation: -4099.800 kJ/mol  03FIA/MAJ
-      -analytic 	-23.05880E+0   00.00000E+0    96.74610E+2    00.00000E+0    00.00000E+0    
+      -analytic -23.0588E+0 00E+0 96.7461E+2 00E+0 00E+0
 
 Dolomite
-CaMg(CO3)2  = +1.000Ca+2     +1.000Mg+2     +2.000CO3-2    
-      log_k       -17.13            
-      delta_h     -35.960   #kJ/mol 
+CaMg(CO3)2 = Ca+2 + Mg+2 + 2 CO3-2
+      log_k -17.13
+      delta_h -35.96 #kJ/mol
 #     Enthalpy of formation: -2324.500 kJ/mol  95ROB/HEM
-      -analytic 	-23.42992E+0   00.00000E+0    18.78322E+2    00.00000E+0    00.00000E+0    
-      -Vm       64.370
+      -analytic -23.42992E+0 00E+0 18.78322E+2 00E+0 00E+0
+      -Vm 64.37
 
 Downeyite
-SeO2 = +2.000H+       +1.000SeO3-2   -1.000H2O      
-      log_k       -8.15             
-      delta_h     +4.060    #kJ/mol 
+SeO2 = 2 H+ + SeO3-2 - H2O
+      log_k -8.15
+      delta_h 4.06 #kJ/mol
 #     Enthalpy of formation: -225.390  kJ/mol  05OLI/NOL
-      -analytic 	-74.38719E-1   00.00000E+0    -21.20686E+1   00.00000E+0    00.00000E+0    
+      -analytic -74.38719E-1 00E+0 -21.20686E+1 00E+0 00E+0
 
 Eastonite
-KMg2Al3Si2O10(OH)2 = +2.000Mg+2     +1.000K+       +3.000Al+3     -14.000H+      +2.000H4(SiO4) +4.000H2O      
-      log_k       +46.30            
-      delta_h     -518.108  #kJ/mol 
+KMg2Al3Si2O10(OH)2 = 2 Mg+2 + K+ + 3 Al+3 - 14 H+ + 2 H4(SiO4) + 4 H2O
+      log_k 46.3
+      delta_h -518.108 #kJ/mol
 #     Enthalpy of formation: -6348.940 kJ/mol  98HOL/POW
-      -analytic 	-44.46863E+0   00.00000E+0    27.06267E+3    00.00000E+0    00.00000E+0    
-      -Vm       147.510
+      -analytic -44.46863E+0 00E+0 27.06267E+3 00E+0 00E+0
+      -Vm 147.51
 
 Epsonite
-Mg(SO4):7H2O  = +1.000Mg+2     +1.000SO4-2    +7.000H2O      
-      log_k       -1.88             #84HAR/MOL
-      delta_h     +10.990   #kJ/mol 
-#     Enthalpy of formation: -3388.138 kJ/mol  
-      -analytic 	45.36535E-3    00.00000E+0    -57.40477E+1   00.00000E+0    00.00000E+0    
+Mg(SO4):7H2O = Mg+2 + SO4-2 + 7 H2O
+      log_k -1.88 #84HAR/MOL
+      delta_h 10.99 #kJ/mol
+#     Enthalpy of formation: -3388.138 kJ/mol
+      -analytic 45.36535E-3 00E+0 -57.40477E+1 00E+0 00E+0
 
 Ettringite
-Ca6Al2(SO4)3(OH)12:26H2O = +6.000Ca+2     +2.000Al+3     -12.000H+      +3.000SO4-2    +38.000H2O     
-      log_k       +56.97            #10BLA/BOU2
-      delta_h     -379.830  #kJ/mol 
+Ca6Al2(SO4)3(OH)12:26H2O = 6 Ca+2 + 2 Al+3 - 12 H+ + 3 SO4-2 + 38 H2O
+      log_k 56.97 #10BLA/BOU2
+      delta_h -379.83 #kJ/mol
 #     Enthalpy of formation: -17544.530kJ/mol  10BLA/BOU2
-      -analytic 	-95.73360E-1   00.00000E+0    19.83990E+3    00.00000E+0    00.00000E+0    
-      -Vm       710.320
+      -analytic -95.7336E-1 00E+0 19.8399E+3 00E+0 00E+0
+      -Vm 710.32
 
 Ettringite-Fe
-Ca6Fe2(SO4)3(OH)12:26H2O = +6.000Ca+2     +2.000Fe+3     -12.000H+      +3.000SO4-2    +38.000H2O     
-      log_k       +54.55            #10BLA/BOU2
-      delta_h     -346.706  #kJ/mol 
-#     Enthalpy of formation: -16600.951kJ/mol  
-      -analytic 	-61.90284E-1   00.00000E+0    18.10972E+3    00.00000E+0    00.00000E+0    
-      -Vm       711.800
+Ca6Fe2(SO4)3(OH)12:26H2O = 6 Ca+2 + 2 Fe+3 - 12 H+ + 3 SO4-2 + 38 H2O
+      log_k 54.55 #10BLA/BOU2
+      delta_h -346.706 #kJ/mol
+#     Enthalpy of formation: -16600.951kJ/mol
+      -analytic -61.90284E-1 00E+0 18.10972E+3 00E+0 00E+0
+      -Vm 711.8
 
 Eu(cr)
-Eu = +1.000Eu+3     +3.000e-       
-      log_k       +100.64           
-      delta_h     -605.325  #kJ/mol 
+Eu = Eu+3 + 3 e-
+      log_k 100.64
+      delta_h -605.325 #kJ/mol
 #     Enthalpy of formation: +0.000    kJ/mol  82WAG/EVA
-      -analytic 	-54.08388E-1   00.00000E+0    31.61833E+3    00.00000E+0    00.00000E+0    
+      -analytic -54.08388E-1 00E+0 31.61833E+3 00E+0 00E+0
 
 Eu(NO3)3:6H2O(s)
-Eu(NO3)3:6H2O = +1.000Eu+3     +3.000NO3-     +6.000H2O      
-      log_k       +1.84             #95SPA/BRU
-      delta_h     +16.845   #kJ/mol 
+Eu(NO3)3:6H2O = Eu+3 + 3 NO3- + 6 H2O
+      log_k 1.84 #95SPA/BRU
+      delta_h 16.845 #kJ/mol
 #     Enthalpy of formation: -2957.700 kJ/mol  82WAG/EVA
-      -analytic 	47.91117E-1    00.00000E+0    -87.98756E+1   00.00000E+0    00.00000E+0    
+      -analytic 47.91117E-1 00E+0 -87.98756E+1 00E+0 00E+0
 
 Eu(OH)3(am)
-Eu(OH)3 = +1.000Eu+3     -3.000H+       +3.000H2O      
-      log_k       +17.60            #98DIA/RAG
-      -analytic 	17.60000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+Eu(OH)3 = Eu+3 - 3 H+ + 3 H2O
+      log_k 17.6 #98DIA/RAG
+      -analytic 17.6E+0 00E+0 00E+0 00E+0 00E+0
 
 Eu(OH)3(cr)
-Eu(OH)3 = +1.000Eu+3     -3.000H+       +3.000H2O      
-      log_k       +15.46            #98DIA/RAG
-      delta_h     -127.543  #kJ/mol 
-#     Enthalpy of formation: -1335.272 kJ/mol  
-      -analytic 	-68.84574E-1   00.00000E+0    66.62035E+2    00.00000E+0    00.00000E+0    
+Eu(OH)3 = Eu+3 - 3 H+ + 3 H2O
+      log_k 15.46 #98DIA/RAG
+      delta_h -127.543 #kJ/mol
+#     Enthalpy of formation: -1335.272 kJ/mol
+      -analytic -68.84574E-1 00E+0 66.62035E+2 00E+0 00E+0
 
 Eu(PO4):xH2O(s)
-Eu(PO4) = +1.000Eu+3     -2.000H+       +1.000H2(PO4)- 
-      log_k       -4.84             #95SPA/BRU
-      -analytic 	-48.40000E-1   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+Eu(PO4) = Eu+3 - 2 H+ + H2(PO4)-
+      log_k -4.84 #95SPA/BRU
+      -analytic -48.4E-1 00E+0 00E+0 00E+0 00E+0
 
 Eu2(CO3)3(s)
-Eu2(CO3)3 = +2.000Eu+3     +3.000CO3-2    
-      log_k       -35.00            #95SPA/BRU
-      -analytic 	-35.00000E+0   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+Eu2(CO3)3 = 2 Eu+3 + 3 CO3-2
+      log_k -35 #95SPA/BRU
+      -analytic -35E+0 00E+0 00E+0 00E+0 00E+0
 
 Eu2(SO4)3:8H2O(s)
-Eu2(SO4)3:8H2O = +2.000Eu+3     +3.000SO4-2    +8.000H2O      
-      log_k       -10.20            #95SPA/BRU
-      delta_h     -90.974   #kJ/mol 
-#     Enthalpy of formation: -6134.332 kJ/mol  
-      -analytic 	-26.13796E+0   00.00000E+0    47.51903E+2    00.00000E+0    00.00000E+0    
+Eu2(SO4)3:8H2O = 2 Eu+3 + 3 SO4-2 + 8 H2O
+      log_k -10.2 #95SPA/BRU
+      delta_h -90.974 #kJ/mol
+#     Enthalpy of formation: -6134.332 kJ/mol
+      -analytic -26.13796E+0 00E+0 47.51903E+2 00E+0 00E+0
 
 Eu2O3(cubic)
-Eu2O3 = +2.000Eu+3     -6.000H+       +3.000H2O      
-      log_k       +52.40            #95SPA/BRU
-      delta_h     -405.440  #kJ/mol 
+Eu2O3 = 2 Eu+3 - 6 H+ + 3 H2O
+      log_k 52.4 #95SPA/BRU
+      delta_h -405.44 #kJ/mol
 #     Enthalpy of formation: -1662.700 kJ/mol  82WAG/EVA
-      -analytic 	-18.63004E+0   00.00000E+0    21.17761E+3    00.00000E+0    00.00000E+0    
+      -analytic -18.63004E+0 00E+0 21.17761E+3 00E+0 00E+0
 
 Eu2O3(monoclinic)
-Eu2O3 = +2.000Eu+3     -6.000H+       +3.000H2O      
-      log_k       +53.47            
-      delta_h     -418.513  #kJ/mol 
-#     Enthalpy of formation: -1649.626 kJ/mol  
-      -analytic 	-19.85033E+0   00.00000E+0    21.86046E+3    00.00000E+0    00.00000E+0    
+Eu2O3 = 2 Eu+3 - 6 H+ + 3 H2O
+      log_k 53.47
+      delta_h -418.513 #kJ/mol
+#     Enthalpy of formation: -1649.626 kJ/mol
+      -analytic -19.85033E+0 00E+0 21.86046E+3 00E+0 00E+0
 
 Eu3O4(s)
-Eu3O4 = +3.000Eu+3     -8.000H+       +1.000e-       +4.000H2O      
-      log_k       +93.02            
-      delta_h     -688.765  #kJ/mol 
-#     Enthalpy of formation: -2270.529 kJ/mol  
-      -analytic 	-27.64645E+0   00.00000E+0    35.97670E+3    00.00000E+0    00.00000E+0    
+Eu3O4 = 3 Eu+3 - 8 H+ + e- + 4 H2O
+      log_k 93.02
+      delta_h -688.765 #kJ/mol
+#     Enthalpy of formation: -2270.529 kJ/mol
+      -analytic -27.64645E+0 00E+0 35.9767E+3 00E+0 00E+0
 
 EuBr3(s)
-EuBr3 = +1.000Eu+3     +3.000Br-      
-      log_k       +30.19            #95SPA/BRU
-      -analytic 	30.19000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+EuBr3 = Eu+3 + 3 Br-
+      log_k 30.19 #95SPA/BRU
+      -analytic 30.19E+0 00E+0 00E+0 00E+0 00E+0
 
 EuCl(OH)2(s)
-EuCl(OH)2 = +1.000Eu+3     -2.000H+       +1.000Cl-      +2.000H2O      
-      log_k       +9.13             #95SPA/BRU
-      -analytic 	91.30000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+EuCl(OH)2 = Eu+3 - 2 H+ + Cl- + 2 H2O
+      log_k 9.13 #95SPA/BRU
+      -analytic 91.3E-1 00E+0 00E+0 00E+0 00E+0
 
 EuCl2(s)
-EuCl2 = +1.000Eu+3     +1.000e-       +2.000Cl-      
-      log_k       +11.22            #95SPA/BRU
-      delta_h     -115.485  #kJ/mol 
+EuCl2 = Eu+3 + e- + 2 Cl-
+      log_k 11.22 #95SPA/BRU
+      delta_h -115.485 #kJ/mol
 #     Enthalpy of formation: -824.000  kJ/mol  82WAG/EVA
-      -analytic 	-90.12104E-1   00.00000E+0    60.32202E+2    00.00000E+0    00.00000E+0    
+      -analytic -90.12104E-1 00E+0 60.32202E+2 00E+0 00E+0
 
 EuCl3(s)
-EuCl3 = +1.000Eu+3     +3.000Cl-      
-      log_k       +19.72            #96FAL/REA
-      delta_h     -170.565  #kJ/mol 
+EuCl3 = Eu+3 + 3 Cl-
+      log_k 19.72 #96FAL/REA
+      delta_h -170.565 #kJ/mol
 #     Enthalpy of formation: -936.000  kJ/mol  82WAG/EVA
-      -analytic 	-10.16171E+0   00.00000E+0    89.09230E+2    00.00000E+0    00.00000E+0    
+      -analytic -10.16171E+0 00E+0 89.0923E+2 00E+0 00E+0
 
 EuCl3:6H2O(s)
-EuCl3:6H2O = +1.000Eu+3     +3.000Cl-      +6.000H2O      
-      log_k       +5.20             #95SPA/BRU
-      delta_h     -41.414   #kJ/mol 
-#     Enthalpy of formation: -2780.128 kJ/mol  
-      -analytic 	-20.55421E-1   00.00000E+0    21.63204E+2    00.00000E+0    00.00000E+0    
+EuCl3:6H2O = Eu+3 + 3 Cl- + 6 H2O
+      log_k 5.2 #95SPA/BRU
+      delta_h -41.414 #kJ/mol
+#     Enthalpy of formation: -2780.128 kJ/mol
+      -analytic -20.55421E-1 00E+0 21.63204E+2 00E+0 00E+0
 
 EuCO3OH(cr)
-Eu(CO3)(OH) = +1.000Eu+3     -1.000H+       +1.000CO3-2    +1.000H2O      
-      log_k       -9.63             
-      delta_h     -43.385   #kJ/mol 
+Eu(CO3)(OH) = Eu+3 - H+ + CO3-2 + H2O
+      log_k -9.63
+      delta_h -43.385 #kJ/mol
 #     Enthalpy of formation: -1523.000 kJ/mol  05ROR/FUG
-      -analytic 	-17.23073E+0   00.00000E+0    22.66156E+2    00.00000E+0    00.00000E+0    
+      -analytic -17.23073E+0 00E+0 22.66156E+2 00E+0 00E+0
 
 EuCO3OH:0.5H2O(s)
-Eu(CO3)(OH):0.5H2O = +1.000Eu+3     -1.000H+       +1.000CO3-2    +1.500H2O      
-      log_k       -7.80             #95SPA/BRU
-      delta_h     -55.900   #kJ/mol 
+Eu(CO3)(OH):0.5H2O = Eu+3 - H+ + CO3-2 + 1.5 H2O
+      log_k -7.8 #95SPA/BRU
+      delta_h -55.9 #kJ/mol
 #     Enthalpy of formation: -1653.400 kJ/mol  05ROR/FUG
-      -analytic 	-17.59326E+0   00.00000E+0    29.19860E+2    00.00000E+0    00.00000E+0    
+      -analytic -17.59326E+0 00E+0 29.1986E+2 00E+0 00E+0
 
 EuF3(s)
-EuF3 = +1.000Eu+3     +3.000F-       
-      log_k       -18.50            #96FAL/REA
-      -analytic 	-18.50000E+0   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+EuF3 = Eu+3 + 3 F-
+      log_k -18.5 #96FAL/REA
+      -analytic -18.5E+0 00E+0 00E+0 00E+0 00E+0
 
 EuF3:0.5H2O(s)
-EuF3:0.5H2O = +1.000Eu+3     +3.000F-       +0.500H2O      
-      log_k       -17.20            #95SPA/BRU
-      -analytic 	-17.20000E+0   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+EuF3:0.5H2O = Eu+3 + 3 F- + 0.5 H2O
+      log_k -17.2 #95SPA/BRU
+      -analytic -17.2E+0 00E+0 00E+0 00E+0 00E+0
 
 EuO(s)
-EuO = +1.000Eu+3     -2.000H+       +1.000e-       +1.000H2O      
-      log_k       +44.77            
-      delta_h     -300.012  #kJ/mol 
-#     Enthalpy of formation: -591.143  kJ/mol  
-      -analytic 	-77.89846E-1   00.00000E+0    15.67072E+3    00.00000E+0    00.00000E+0    
+EuO = Eu+3 - 2 H+ + e- + H2O
+      log_k 44.77
+      delta_h -300.012 #kJ/mol
+#     Enthalpy of formation: -591.143  kJ/mol
+      -analytic -77.89846E-1 00E+0 15.67072E+3 00E+0 00E+0
 
 EuOCl(s)
-EuOCl = +1.000Eu+3     -2.000H+       +1.000Cl-      +1.000H2O      
-      log_k       +15.81            #95SPA/BRU
-      delta_h     -154.735  #kJ/mol 
+EuOCl = Eu+3 - 2 H+ + Cl- + H2O
+      log_k 15.81 #95SPA/BRU
+      delta_h -154.735 #kJ/mol
 #     Enthalpy of formation: -903.500  kJ/mol  98BUR/PET
-      -analytic 	-11.29841E+0   00.00000E+0    80.82372E+2    00.00000E+0    00.00000E+0    
+      -analytic -11.29841E+0 00E+0 80.82372E+2 00E+0 00E+0
 
 EuPO4:H2O(cr)
-EuPO4:H2O = +1.000Eu+3     -2.000H+       +1.000H2(PO4)- +1.000H2O      
-      log_k       -6.44             #97LIU/BYR
-      -analytic 	-64.40000E-1   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+EuPO4:H2O = Eu+3 - 2 H+ + H2(PO4)- + H2O
+      log_k -6.44 #97LIU/BYR
+      -analytic -64.4E-1 00E+0 00E+0 00E+0 00E+0
 
 EuSO4(s)
-EuSO4 = +1.000Eu+3     +1.000e-       +1.000SO4-2    
-      log_k       -2.52             #95SPA/BRU
-      delta_h     -92.864   #kJ/mol 
-#     Enthalpy of formation: -1421.801 kJ/mol  
-      -analytic 	-18.78907E+0   00.00000E+0    48.50625E+2    00.00000E+0    00.00000E+0    
+EuSO4 = Eu+3 + e- + SO4-2
+      log_k -2.52 #95SPA/BRU
+      delta_h -92.864 #kJ/mol
+#     Enthalpy of formation: -1421.801 kJ/mol
+      -analytic -18.78907E+0 00E+0 48.50625E+2 00E+0 00E+0
 
 Fayalite
-Fe2(SiO4)  = +2.000Fe+2     -4.000H+       +1.000H4(SiO4) 
-      log_k       +19.55            
-      delta_h     -163.644  #kJ/mol 
+Fe2(SiO4) = 2 Fe+2 - 4 H+ + H4(SiO4)
+      log_k 19.55
+      delta_h -163.644 #kJ/mol
 #     Enthalpy of formation: -1478.140 kJ/mol  95ROB/HEM
-      -analytic 	-91.19198E-1   00.00000E+0    85.47721E+2    00.00000E+0    00.00000E+0    
+      -analytic -91.19198E-1 00E+0 85.47721E+2 00E+0 00E+0
 
 Fe(alpha,cr)
-Fe = +1.000Fe+2     +2.000e-       
-      log_k       +15.89            
-      delta_h     -90.295   #kJ/mol 
+Fe = Fe+2 + 2 e-
+      log_k 15.89
+      delta_h -90.295 #kJ/mol
 #     Enthalpy of formation: +0.000    kJ/mol  13LEM/BER
-      -analytic 	70.99504E-3    00.00000E+0    47.16436E+2    00.00000E+0    00.00000E+0    
+      -analytic 70.99504E-3 00E+0 47.16436E+2 00E+0 00E+0
 
 Fe(OH)2(cr)
-Fe(OH)2 = +1.000Fe+2     -2.000H+       +2.000H2O      
-      log_k       +12.78            
-      delta_h     -87.915   #kJ/mol 
+Fe(OH)2 = Fe+2 - 2 H+ + 2 H2O
+      log_k 12.78
+      delta_h -87.915 #kJ/mol
 #     Enthalpy of formation: -574.040  kJ/mol  98CHA in 04CHI
-      -analytic 	-26.22047E-1   00.00000E+0    45.92120E+2    00.00000E+0    00.00000E+0    
+      -analytic -26.22047E-1 00E+0 45.9212E+2 00E+0 00E+0
 
 Fe(PO4)(cr)
-Fe(PO4) = +1.000Fe+3     -2.000H+       +1.000H2(PO4)- 
-      log_k       -1.39             
-      delta_h     -85.096   #kJ/mol 
+Fe(PO4) = Fe+3 - 2 H+ + H2(PO4)-
+      log_k -1.39
+      delta_h -85.096 #kJ/mol
 #     Enthalpy of formation: -1267.560 kJ/mol  20LEM/PAL
-      -analytic 	-16.29818E+0   00.00000E+0    44.44874E+2    00.00000E+0    00.00000E+0    
+      -analytic -16.29818E+0 00E+0 44.44874E+2 00E+0 00E+0
 
 Fe0.932O(s)
-Fe0.932O = +0.932Fe+2     -2.000H+       -0.136e-       +1.000H2O      
-      log_k       +13.51            
-      delta_h     -104.185  #kJ/mol 
+Fe0.932O = 0.932 Fe+2 - 2 H+ - 0.136 e- + H2O
+      log_k 13.51
+      delta_h -104.185 #kJ/mol
 #     Enthalpy of formation: -265.800  kJ/mol  20LEM/PAL
-      -analytic 	-47.42428E-1   00.00000E+0    54.41962E+2    00.00000E+0    00.00000E+0    
+      -analytic -47.42428E-1 00E+0 54.41962E+2 00E+0 00E+0
 
 Fe1.04Se(beta)
-Fe1.04Se = +1.040Fe+2     -1.000H+       +0.080e-       +1.000HSe-     
-      log_k       -3.38             
-      delta_h     -10.007   #kJ/mol 
+Fe1.04Se = 1.04 Fe+2 - H+ + 0.08 e- + HSe-
+      log_k -3.38
+      delta_h -10.007 #kJ/mol
 #     Enthalpy of formation: -69.600   kJ/mol  05OLI/NOL
-      -analytic 	-51.33151E-1   00.00000E+0    52.27020E+1    00.00000E+0    00.00000E+0    
+      -analytic -51.33151E-1 00E+0 52.2702E+1 00E+0 00E+0
 
 Fe2(SeO3)3:6H2O(s)
-Fe2(SeO3)3:6H2O = +2.000Fe+3     +3.000SeO3-2   +6.000H2O      
-      log_k       -41.58            #05OLI/NOL
-      -analytic 	-41.58000E+0   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+Fe2(SeO3)3:6H2O = 2 Fe+3 + 3 SeO3-2 + 6 H2O
+      log_k -41.58 #05OLI/NOL
+      -analytic -41.58E+0 00E+0 00E+0 00E+0 00E+0
 
 Fe3O4(s)
-Fe3O4 = +2.000Fe+3     +1.000Fe+2     -8.000H+       +4.000H2O      
-      log_k       +12.60            #18BRU/GON
-      -analytic 	12.60000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+Fe3O4 = 2 Fe+3 + Fe+2 - 8 H+ + 4 H2O
+      log_k 12.6 #18BRU/GON
+      -analytic 12.6E+0 00E+0 00E+0 00E+0 00E+0
 
 Fe3Se4(gamma)
-Fe3Se4 = +3.000Fe+2     -4.000H+       -2.000e-       +4.000HSe-     
-      log_k       -25.53            
-      delta_h     +21.315   #kJ/mol 
+Fe3Se4 = 3 Fe+2 - 4 H+ - 2 e- + 4 HSe-
+      log_k -25.53
+      delta_h 21.315 #kJ/mol
 #     Enthalpy of formation: -235.000  kJ/mol  05OLI/NOL
-      -analytic 	-21.79577E+0   00.00000E+0    -11.13360E+2   00.00000E+0    00.00000E+0    
+      -analytic -21.79577E+0 00E+0 -11.1336E+2 00E+0 00E+0
 
 Fe7Se8(alfa)
-Fe7Se8 = +7.000Fe+2     -8.000H+       -2.000e-       +8.000HSe-     
-      log_k       -35.44            
-      delta_h     -54.165   #kJ/mol 
+Fe7Se8 = 7 Fe+2 - 8 H+ - 2 e- + 8 HSe-
+      log_k -35.44
+      delta_h -54.165 #kJ/mol
 #     Enthalpy of formation: -463.500  kJ/mol  05OLI/NOL
-      -analytic 	-44.92930E+0   00.00000E+0    28.29235E+2    00.00000E+0    00.00000E+0    
+      -analytic -44.9293E+0 00E+0 28.29235E+2 00E+0 00E+0
 
 FeAl2O4(s)
-FeAl2O4 = +1.000Fe+2     +2.000Al+3     -8.000H+       +4.000H2O      
-      log_k       +27.20            #96FAL/REA
-      -analytic 	27.20000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+FeAl2O4 = Fe+2 + 2 Al+3 - 8 H+ + 4 H2O
+      log_k 27.2 #96FAL/REA
+      -analytic 27.2E+0 00E+0 00E+0 00E+0 00E+0
 
 FeF2(cr)
-FeF2 = +1.000Fe+2     +2.000F-       
-      log_k       -2.76             
-      delta_h     -48.895   #kJ/mol 
+FeF2 = Fe+2 + 2 F-
+      log_k -2.76
+      delta_h -48.895 #kJ/mol
 #     Enthalpy of formation: -712.100  kJ/mol  13LEM/BER
-      -analytic 	-11.32604E+0   00.00000E+0    25.53964E+2    00.00000E+0    00.00000E+0    
+      -analytic -11.32604E+0 00E+0 25.53964E+2 00E+0 00E+0
 
 FeMoO4(s)
-FeMoO4 = +1.000Fe+2     +1.000MoO4-2   
-      log_k       -8.32             
-      delta_h     -11.893   #kJ/mol 
-#     Enthalpy of formation: -1075.402 kJ/mol  
-      -analytic 	-10.40356E+0   00.00000E+0    62.12147E+1    00.00000E+0    00.00000E+0    
+FeMoO4 = Fe+2 + MoO4-2
+      log_k -8.32
+      delta_h -11.893 #kJ/mol
+#     Enthalpy of formation: -1075.402 kJ/mol
+      -analytic -10.40356E+0 00E+0 62.12147E+1 00E+0 00E+0
 
 FeO(s)
-FeO = +1.000Fe+2     -2.000H+       +1.000H2O      
-      log_k       +13.39            
-      delta_h     -104.125  #kJ/mol 
+FeO = Fe+2 - 2 H+ + H2O
+      log_k 13.39
+      delta_h -104.125 #kJ/mol
 #     Enthalpy of formation: -272.000  kJ/mol  95ROB/HEM
-      -analytic 	-48.51917E-1   00.00000E+0    54.38828E+2    00.00000E+0    00.00000E+0    
-      -Vm       12.000
+      -analytic -48.51917E-1 00E+0 54.38828E+2 00E+0 00E+0
+      -Vm 12
 
 Ferrihydrite(am)
-Fe(OH)3 = +1.000Fe+3     -3.000H+       +3.000H2O      
-      log_k       +3.92             #21RIB/BEG from 04MAJ/NAV
-      -analytic 	39.20000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+Fe(OH)3 = Fe+3 - 3 H+ + 3 H2O
+      log_k 3.92 #21RIB/BEG from 04MAJ/NAV
+      -analytic 39.2E-1 00E+0 00E+0 00E+0 00E+0
 
 Ferrihydrite(cr)
-Fe(OH)3 = +1.000Fe+3     -3.000H+       +3.000H2O      
-      log_k       +1.22             #21RIB/BEG from 05GRI
-      -analytic 	12.20000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+Fe(OH)3 = Fe+3 - 3 H+ + 3 H2O
+      log_k 1.22 #21RIB/BEG from 05GRI
+      -analytic 12.2E-1 00E+0 00E+0 00E+0 00E+0
 
 Ferrihydrite(s)
-Fe(OH)3 = +1.000Fe+3     -3.000H+       +3.000H2O      
-      log_k       +2.78             #21RIB/BEG from 63SCH/MIC
-      -analytic 	27.80000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+Fe(OH)3 = Fe+3 - 3 H+ + 3 H2O
+      log_k 2.78 #21RIB/BEG from 63SCH/MIC
+      -analytic 27.8E-1 00E+0 00E+0 00E+0 00E+0
 
 Ferroselite
-FeSe2 = +1.000Fe+2     -2.000H+       -2.000e-       +2.000HSe-     
-      log_k       -17.10            
-      delta_h     +47.005   #kJ/mol 
+FeSe2 = Fe+2 - 2 H+ - 2 e- + 2 HSe-
+      log_k -17.1
+      delta_h 47.005 #kJ/mol
 #     Enthalpy of formation: -108.700  kJ/mol  05OLI/NOL
-      -analytic 	-88.65077E-1   00.00000E+0    -24.55242E+2   00.00000E+0    00.00000E+0    
+      -analytic -88.65077E-1 00E+0 -24.55242E+2 00E+0 00E+0
 
 Ferrosilite
-FeSiO3 = +1.000Fe+2     -2.000H+       +1.000H4(SiO4) -1.000H2O      
-      log_k       +32.71            #95TRO: CEA, N.T.SESD n° 95/49, L. TROTIGNON avril 1996; Critique et sélection de données thermodynamiques en vue de modéliser les équilibres minéral - solution, rapport annuel 1995
-      -analytic 	32.71000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+FeSiO3 = Fe+2 - 2 H+ + H4(SiO4) - H2O
+      log_k 32.71 #95TRO: CEA, N.T.SESD n° 95/49, L. TROTIGNON avril 1996; Critique et sélection de données thermodynamiques en vue de modéliser les équilibres minéral - solution, rapport annuel 1995
+      -analytic 32.71E+0 00E+0 00E+0 00E+0 00E+0
 
 FeS(am)
-FeS = +1.000Fe+2     -1.000H+       +1.000HS-      
-      log_k       -2.95             #91DAV
-      -analytic 	-29.50000E-1   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+FeS = Fe+2 - H+ + HS-
+      log_k -2.95 #91DAV
+      -analytic -29.5E-1 00E+0 00E+0 00E+0 00E+0
 
 Fluorapatite
-Ca5F(PO4)3 = +5.000Ca+2     -6.000H+       +1.000F-       +3.000H2(PO4)- 
-      log_k       -0.91             #74HAG
-      delta_h     -115.603  #kJ/mol 
-#     Enthalpy of formation: -6842.544 kJ/mol  
-      -analytic 	-21.16278E+0   00.00000E+0    60.38365E+2    00.00000E+0    00.00000E+0    
-      -Vm       157.600
+Ca5F(PO4)3 = 5 Ca+2 - 6 H+ + F- + 3 H2(PO4)-
+      log_k -0.91 #74HAG
+      delta_h -115.603 #kJ/mol
+#     Enthalpy of formation: -6842.544 kJ/mol
+      -analytic -21.16278E+0 00E+0 60.38365E+2 00E+0 00E+0
+      -Vm 157.6
 
 Fluorite
-CaF2 = +1.000Ca+2     +2.000F-       
-      log_k       -10.60            #96FAL/REA
-      delta_h     +19.623   #kJ/mol 90NOR/PLU
-#     Enthalpy of formation: -1233.323 kJ/mol  
-      -analytic 	-71.62198E-1   00.00000E+0    -10.24981E+2   00.00000E+0    00.00000E+0    
-      -Vm       24.540
+CaF2 = Ca+2 + 2 F-
+      log_k -10.6 #96FAL/REA
+      delta_h 19.623 #kJ/mol 90NOR/PLU
+#     Enthalpy of formation: -1233.323 kJ/mol
+      -analytic -71.62198E-1 00E+0 -10.24981E+2 00E+0 00E+0
+      -Vm 24.54
 
 Foshagite
-Ca4Si3O9(OH)2:0.5H2O = +4.000Ca+2     -8.000H+       +3.000H4(SiO4) -0.500H2O      
-      log_k       +65.96            #10BLA/BOU1
-      delta_h     -380.237  #kJ/mol 
+Ca4Si3O9(OH)2:0.5H2O = 4 Ca+2 - 8 H+ + 3 H4(SiO4) - 0.5 H2O
+      log_k 65.96 #10BLA/BOU1
+      delta_h -380.237 #kJ/mol
 #     Enthalpy of formation: -6032.430 kJ/mol  56NEW
-      -analytic 	-65.46629E-2   00.00000E+0    19.86116E+3    00.00000E+0    00.00000E+0    
-      -Vm       160.660
+      -analytic -65.46629E-2 00E+0 19.86116E+3 00E+0 00E+0
+      -Vm 160.66
 
 Friedel-salt
-Ca4Al2(OH)12Cl2:4H2O  = +4.000Ca+2     +2.000Al+3     -12.000H+      +2.000Cl-      +16.000H2O     
-      log_k       +74.93            #10BLA/BOU2
-      delta_h     -486.200  #kJ/mol 
+Ca4Al2(OH)12Cl2:4H2O = 4 Ca+2 + 2 Al+3 - 12 H+ + 2 Cl- + 16 H2O
+      log_k 74.93 #10BLA/BOU2
+      delta_h -486.2 #kJ/mol
 #     Enthalpy of formation: -7670.040 kJ/mol  76HOU/STE
-      -analytic 	-10.24858E+0   00.00000E+0    25.39599E+3    00.00000E+0    00.00000E+0    
-      -Vm       276.240
+      -analytic -10.24858E+0 00E+0 25.39599E+3 00E+0 00E+0
+      -Vm 276.24
 
 Galena
-PbS = +1.000Pb+2     -1.000H+       +1.000HS-      
-      log_k       -14.84            
-      delta_h     +82.940   #kJ/mol 
+PbS = Pb+2 - H+ + HS-
+      log_k -14.84
+      delta_h 82.94 #kJ/mol
 #     Enthalpy of formation: -98.320   kJ/mol  98CHA
-      -analytic 	-30.95357E-2   00.00000E+0    -43.32258E+2   00.00000E+0    00.00000E+0    
+      -analytic -30.95357E-2 00E+0 -43.32258E+2 00E+0 00E+0
 
 Gaylussite
-CaNa2(CO3)2:5H2O = +1.000Ca+2     +2.000Na+      +2.000CO3-2    +5.000H2O      
-      log_k       -9.43             #99KON/KON
-      delta_h     +31.099   #kJ/mol 
-#     Enthalpy of formation: -3834.387 kJ/mol  
-      -analytic 	-39.81689E-1   00.00000E+0    -16.24414E+2   00.00000E+0    00.00000E+0    
+CaNa2(CO3)2:5H2O = Ca+2 + 2 Na+ + 2 CO3-2 + 5 H2O
+      log_k -9.43 #99KON/KON
+      delta_h 31.099 #kJ/mol
+#     Enthalpy of formation: -3834.387 kJ/mol
+      -analytic -39.81689E-1 00E+0 -16.24414E+2 00E+0 00E+0
 
 Gibbsite
-Al(OH)3 = +1.000Al+3     -3.000H+       +3.000H2O      
-      log_k       +7.74             #95POK/HEL
-      delta_h     -102.784  #kJ/mol 
-#     Enthalpy of formation: -1293.105 kJ/mol  
-      -analytic 	-10.26698E+0   00.00000E+0    53.68782E+2    00.00000E+0    00.00000E+0    
-      -Vm       31.960
+Al(OH)3 = Al+3 - 3 H+ + 3 H2O
+      log_k 7.74 #95POK/HEL
+      delta_h -102.784 #kJ/mol
+#     Enthalpy of formation: -1293.105 kJ/mol
+      -analytic -10.26698E+0 00E+0 53.68782E+2 00E+0 00E+0
+      -Vm 31.96
 
 Gismondine
-Ca2Al4Si4O16:9H2O = +2.000Ca+2     +4.000Al+3     -16.000H+      +4.000H4(SiO4) +9.000H2O      
-      log_k       +38.97            
-      delta_h     -477.046  #kJ/mol 
+Ca2Al4Si4O16:9H2O = 2 Ca+2 + 4 Al+3 - 16 H+ + 4 H4(SiO4) + 9 H2O
+      log_k 38.97
+      delta_h -477.046 #kJ/mol
 #     Enthalpy of formation: -11179.800kJ/mol  89CHE/RIM
-      -analytic 	-44.60487E+0   00.00000E+0    24.91785E+3    00.00000E+0    00.00000E+0    
-      -Vm       315.070
+      -analytic -44.60487E+0 00E+0 24.91785E+3 00E+0 00E+0
+      -Vm 315.07
 
 Glaserite
-Na2K6(SO4)4 = +6.000K+       +2.000Na+      +4.000SO4-2    
-      log_k       -7.61             #80HAR/WEA
-      delta_h     +78.360   #kJ/mol 
+Na2K6(SO4)4 = 6 K+ + 2 Na+ + 4 SO4-2
+      log_k -7.61 #80HAR/WEA
+      delta_h 78.36 #kJ/mol
 #     Enthalpy of formation: -5709.240 kJ/mol  80HAR/WEA
-      -analytic 	61.18083E-1    00.00000E+0    -40.93028E+2   00.00000E+0    00.00000E+0    
+      -analytic 61.18083E-1 00E+0 -40.93028E+2 00E+0 00E+0
 
 Glauberite
-Na2Ca(SO4)2 = +1.000Ca+2     +2.000Na+      +2.000SO4-2    
-      log_k       +1.97             #84HAR/MOL
-      delta_h     -13.160   #kJ/mol 
+Na2Ca(SO4)2 = Ca+2 + 2 Na+ + 2 SO4-2
+      log_k 1.97 #84HAR/MOL
+      delta_h -13.16 #kJ/mol
 #     Enthalpy of formation: -2829.200 kJ/mol  82WAG/EVA
-      -analytic 	-33.55330E-2   00.00000E+0    68.73947E+1    00.00000E+0    00.00000E+0    
+      -analytic -33.5533E-2 00E+0 68.73947E+1 00E+0 00E+0
 
 Glauconite
-(K0.75Mg0.25Fe1.5Al0.25)(Al0.25Si3.75)O10(OH)2 = +0.250Mg+2     +0.750K+       +1.250Fe+3     +0.250Fe+2     +0.500Al+3     -7.000H+       +3.750H4(SiO4) -3.000H2O      
-      log_k       +1.84             
-      delta_h     -131.056  #kJ/mol 
+(K0.75Mg0.25Fe1.5Al0.25)(Al0.25Si3.75)O10(OH)2 = 0.25 Mg+2 + 0.75 K+ + 1.25 Fe+3 + 0.25 Fe+2 + 0.5 Al+3 - 7 H+ + 3.75 H4(SiO4) - 3 H2O
+      log_k 1.84
+      delta_h -131.056 #kJ/mol
 #     Enthalpy of formation: -5151.130 kJ/mol  15BLA/VIE
-      -analytic 	-21.12003E+0   00.00000E+0    68.45532E+2    00.00000E+0    00.00000E+0    
-      -Vm       139.760
+      -analytic -21.12003E+0 00E+0 68.45532E+2 00E+0 00E+0
+      -Vm 139.76
 
 Goethite
-FeOOH = +1.000Fe+3     -3.000H+       +2.000H2O      
-      log_k       +0.17             
-      delta_h     -61.256   #kJ/mol 
+FeOOH = Fe+3 - 3 H+ + 2 H2O
+      log_k 0.17
+      delta_h -61.256 #kJ/mol
 #     Enthalpy of formation: -560.460  kJ/mol  13LEM/BER
-      -analytic 	-10.56159E+0   00.00000E+0    31.99624E+2    00.00000E+0    00.00000E+0    
-      -Vm       20.820
+      -analytic -10.56159E+0 00E+0 31.99624E+2 00E+0 00E+0
+      -Vm 20.82
 
 GR-Cl
-Fe3Fe(OH)8Cl = +4.000Fe+2     -8.000H+       -1.000e-       +1.000Cl-      +8.000H2O      
-      log_k       +41.80            
-      -analytic 	41.80000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+Fe3Fe(OH)8Cl = 4 Fe+2 - 8 H+ - e- + Cl- + 8 H2O
+      log_k 41.8
+      -analytic 41.8E+0 00E+0 00E+0 00E+0 00E+0
 
 GR-CO3
-Fe4Fe2(OH)12CO3:2H2O = +6.000Fe+2     -12.000H+      -2.000e-       +1.000CO3-2    +14.000H2O     
-      log_k       +55.50            
-      -analytic 	55.50000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+Fe4Fe2(OH)12CO3:2H2O = 6 Fe+2 - 12 H+ - 2 e- + CO3-2 + 14 H2O
+      log_k 55.5
+      -analytic 55.5E+0 00E+0 00E+0 00E+0 00E+0
 
 Greenalite
-Fe3Si2O5(OH)4 = +3.000Fe+2     -6.000H+       +2.000H4(SiO4) +1.000H2O      
-      log_k       +21.82            
-      delta_h     -178.103  #kJ/mol 
+Fe3Si2O5(OH)4 = 3 Fe+2 - 6 H+ + 2 H4(SiO4) + H2O
+      log_k 21.82
+      delta_h -178.103 #kJ/mol
 #     Enthalpy of formation: -3301.000 kJ/mol  83MIY/KLE
-      -analytic 	-93.82306E-1   00.00000E+0    93.02968E+2    00.00000E+0    00.00000E+0    
-      -Vm       115.000
+      -analytic -93.82306E-1 00E+0 93.02968E+2 00E+0 00E+0
+      -Vm 115
 
 Greigite
-Fe3S4 = +3.000Fe+2     -4.000H+       -2.000e-       +4.000HS-      
-      log_k       -15.03            
-      -analytic 	-15.03000E+0   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+Fe3S4 = 3 Fe+2 - 4 H+ - 2 e- + 4 HS-
+      log_k -15.03
+      -analytic -15.03E+0 00E+0 00E+0 00E+0 00E+0
 
 GR-SO4
-Fe4Fe2(OH)12SO4 = +6.000Fe+2     -12.000H+      -2.000e-       +1.000SO4-2    +12.000H2O     
-      log_k       +58.30            
-      -analytic 	58.30000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+Fe4Fe2(OH)12SO4 = 6 Fe+2 - 12 H+ - 2 e- + SO4-2 + 12 H2O
+      log_k 58.3
+      -analytic 58.3E+0 00E+0 00E+0 00E+0 00E+0
 
 Gypsum
-CaSO4:2H2O = +1.000Ca+2     +1.000SO4-2    +2.000H2O      
-      log_k       -4.61             
-      delta_h     -1.050    #kJ/mol 
+CaSO4:2H2O = Ca+2 + SO4-2 + 2 H2O
+      log_k -4.61
+      delta_h -1.05 #kJ/mol
 #     Enthalpy of formation: -2022.950 kJ/mol  87GAR/PAR
-      -analytic 	-47.93952E-1   00.00000E+0    54.84532E+0    00.00000E+0    00.00000E+0    
-      -Vm       74.690
+      -analytic -47.93952E-1 00E+0 54.84532E+0 00E+0 00E+0
+      -Vm 74.69
 
 Gyrolite
-Ca2Si3O7.5(OH):2H2O = +2.000Ca+2     -4.000H+       +3.000H4(SiO4) -1.500H2O      
-      log_k       +22.34            #10BLA/BOU1
-      delta_h     -122.847  #kJ/mol 
+Ca2Si3O7.5(OH):2H2O = 2 Ca+2 - 4 H+ + 3 H4(SiO4) - 1.5 H2O
+      log_k 22.34 #10BLA/BOU1
+      delta_h -122.847 #kJ/mol
 #     Enthalpy of formation: -4917.990 kJ/mol  10BLA/BOU1
-      -analytic 	81.81294E-2    00.00000E+0    64.16746E+2    00.00000E+0    00.00000E+0    
-      -Vm       137.340
+      -analytic 81.81294E-2 00E+0 64.16746E+2 00E+0 00E+0
+      -Vm 137.34
 
 H2MoO4(s)
-H2MoO4 = +2.000H+       +1.000MoO4-2   
-      log_k       -13.17            
-      delta_h     +48.763   #kJ/mol 
-#     Enthalpy of formation: -1045.763 kJ/mol  
-      -analytic 	-46.27089E-1   00.00000E+0    -25.47069E+2   00.00000E+0    00.00000E+0    
+H2MoO4 = 2 H+ + MoO4-2
+      log_k -13.17
+      delta_h 48.763 #kJ/mol
+#     Enthalpy of formation: -1045.763 kJ/mol
+      -analytic -46.27089E-1 00E+0 -25.47069E+2 00E+0 00E+0
 
 H3Cit:H2O(cr)
-H3Cit:H2O = +3.000H+       +1.000Cit-3    +1.000H2O      
-      log_k       -12.94            #05HUM/AND
-      delta_h     +32.710   #kJ/mol 05HUM/AND
-#     Enthalpy of formation: -1838.460 kJ/mol  
-      -analytic 	-72.09454E-1   00.00000E+0    -17.08562E+2   00.00000E+0    00.00000E+0    
+H3Cit:H2O = 3 H+ + Cit-3 + H2O
+      log_k -12.94 #05HUM/AND
+      delta_h 32.71 #kJ/mol 05HUM/AND
+#     Enthalpy of formation: -1838.460 kJ/mol
+      -analytic -72.09454E-1 00E+0 -17.08562E+2 00E+0 00E+0
 
 H4Edta(cr)
-H4Edta = +4.000H+       +1.000Edta-4   
-      log_k       -27.22            #05HUM/AND
-      delta_h     +55.000   #kJ/mol 05HUM/AND
-#     Enthalpy of formation: -1759.800 kJ/mol  
-      -analytic 	-17.58441E+0   00.00000E+0    -28.72850E+2   00.00000E+0    00.00000E+0    
+H4Edta = 4 H+ + Edta-4
+      log_k -27.22 #05HUM/AND
+      delta_h 55 #kJ/mol 05HUM/AND
+#     Enthalpy of formation: -1759.800 kJ/mol
+      -analytic -17.58441E+0 00E+0 -28.7285E+2 00E+0 00E+0
 
 Halite
-NaCl = +1.000Na+      +1.000Cl-      
-      log_k       +1.59             
-      delta_h     +3.700    #kJ/mol 
+NaCl = Na+ + Cl-
+      log_k 1.59
+      delta_h 3.7 #kJ/mol
 #     Enthalpy of formation: -411.120  kJ/mol  98CHA
-      -analytic 	22.38212E-1    00.00000E+0    -19.32645E+1   00.00000E+0    00.00000E+0    
-      -Vm       27.020
+      -analytic 22.38212E-1 00E+0 -19.32645E+1 00E+0 00E+0
+      -Vm 27.02
 
 Halloysite
-Al2Si2O5(OH)4 = +2.000Al+3     -6.000H+       +2.000H4(SiO4) +1.000H2O      
-      log_k       +10.32            
-      delta_h     -192.418  #kJ/mol 
+Al2Si2O5(OH)4 = 2 Al+3 - 6 H+ + 2 H4(SiO4) + H2O
+      log_k 10.32
+      delta_h -192.418 #kJ/mol
 #     Enthalpy of formation: -4092.600 kJ/mol  99DEL/NAV
-      -analytic 	-23.39019E+0   00.00000E+0    10.05069E+3    00.00000E+0    00.00000E+0    
+      -analytic -23.39019E+0 00E+0 10.05069E+3 00E+0 00E+0
 
 Hausmannite
-Mn3O4 = +3.000Mn+2     -8.000H+       -2.000e-       +4.000H2O      
-      log_k       +61.32            #96FAL/REA
-      -analytic 	61.32000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+Mn3O4 = 3 Mn+2 - 8 H+ - 2 e- + 4 H2O
+      log_k 61.32 #96FAL/REA
+      -analytic 61.32E+0 00E+0 00E+0 00E+0 00E+0
 
 HBeidellite-Ca
-Ca0.17Al2.34Si3.66O10(OH)2:4.45H2O = +0.170Ca+2     +2.340Al+3     -7.360H+       +3.660H4(SiO4) +1.810H2O      
-      log_k       +2.09             
-      delta_h     -160.492  #kJ/mol 
+Ca0.17Al2.34Si3.66O10(OH)2:4.45H2O = 0.17 Ca+2 + 2.34 Al+3 - 7.36 H+ + 3.66 H4(SiO4) + 1.81 H2O
+      log_k 2.09
+      delta_h -160.492 #kJ/mol
 #     Enthalpy of formation: -7056.996 kJ/mol  13BLA/VI; 11VIE/BLA
-      -analytic 	-26.02699E+0   00.00000E+0    83.83081E+2    00.00000E+0    00.00000E+0    
-      -Vm       214.550
+      -analytic -26.02699E+0 00E+0 83.83081E+2 00E+0 00E+0
+      -Vm 214.55
 
 HBeidellite-K
-K0.34Al2.34Si3.66O10(OH)2:1.96H2O = +0.340K+       +2.340Al+3     -7.360H+       +3.660H4(SiO4) -0.680H2O      
-      log_k       +2.22             
-      delta_h     -167.142  #kJ/mol 
+K0.34Al2.34Si3.66O10(OH)2:1.96H2O = 0.34 K+ + 2.34 Al+3 - 7.36 H+ + 3.66 H4(SiO4) - 0.68 H2O
+      log_k 2.22
+      delta_h -167.142 #kJ/mol
 #     Enthalpy of formation: -6332.047 kJ/mol  13BLA/VI; 11VIE/BLA
-      -analytic 	-27.06202E+0   00.00000E+0    87.30435E+2    00.00000E+0    00.00000E+0    
-      -Vm       168.650
+      -analytic -27.06202E+0 00E+0 87.30435E+2 00E+0 00E+0
+      -Vm 168.65
 
 HBeidellite-Mg
-Mg0.17Al2.34Si3.66O10(OH)2:4.61H2O = +0.170Mg+2     +2.340Al+3     -7.360H+       +3.660H4(SiO4) +1.970H2O      
-      log_k       +2.21             
-      delta_h     -159.892  #kJ/mol 
+Mg0.17Al2.34Si3.66O10(OH)2:4.61H2O = 0.17 Mg+2 + 2.34 Al+3 - 7.36 H+ + 3.66 H4(SiO4) + 1.97 H2O
+      log_k 2.21
+      delta_h -159.892 #kJ/mol
 #     Enthalpy of formation: -7090.409 kJ/mol  13BLA/VI; 11VIE/BLA
-      -analytic 	-25.80188E+0   00.00000E+0    83.51741E+2    00.00000E+0    00.00000E+0    
-      -Vm       212.610
+      -analytic -25.80188E+0 00E+0 83.51741E+2 00E+0 00E+0
+      -Vm 212.61
 
 HBeidellite-Na
-Na0.34Al2.34Si3.66O10(OH)2:3.84H2O = +0.340Na+      +2.340Al+3     -7.360H+       +3.660H4(SiO4) +1.200H2O      
-      log_k       +1.83             
-      delta_h     -171.523  #kJ/mol 
+Na0.34Al2.34Si3.66O10(OH)2:3.84H2O = 0.34 Na+ + 2.34 Al+3 - 7.36 H+ + 3.66 H4(SiO4) + 1.2 H2O
+      log_k 1.83
+      delta_h -171.523 #kJ/mol
 #     Enthalpy of formation: -6861.015 kJ/mol  13BLA/VI; 11VIE/BLA
-      -analytic 	-28.21954E+0   00.00000E+0    89.59270E+2    00.00000E+0    00.00000E+0    
-      -Vm       201.940
+      -analytic -28.21954E+0 00E+0 89.5927E+2 00E+0 00E+0
+      -Vm 201.94
 
 Heazlewoodite
-Ni3S2 = +3.000Ni+2     -2.000H+       +2.000e-       +2.000HS-      
-      log_k       -17.23            
-      delta_h     +19.564   #kJ/mol 
+Ni3S2 = 3 Ni+2 - 2 H+ + 2 e- + 2 HS-
+      log_k -17.23
+      delta_h 19.564 #kJ/mol
 #     Enthalpy of formation: -217.200  kJ/mol  05GAM/BUG
-      -analytic 	-13.80253E+0   00.00000E+0    -10.21899E+2   00.00000E+0    00.00000E+0    
+      -analytic -13.80253E+0 00E+0 -10.21899E+2 00E+0 00E+0
 
 Hematite(cr)
-Fe2O3 = +2.000Fe+3     -6.000H+       +3.000H2O      
-      log_k       -0.83             #21RIB/BEG from 05GRI
-      delta_h     -127.150  #kJ/mol 
-#     Enthalpy of formation: -830.451  kJ/mol  
-      -analytic 	-23.10572E+0   00.00000E+0    66.41507E+2    00.00000E+0    00.00000E+0    
+Fe2O3 = 2 Fe+3 - 6 H+ + 3 H2O
+      log_k -0.83 #21RIB/BEG from 05GRI
+      delta_h -127.15 #kJ/mol
+#     Enthalpy of formation: -830.451  kJ/mol
+      -analytic -23.10572E+0 00E+0 66.41507E+2 00E+0 00E+0
 
 Hematite(s)
-Fe2O3 = +2.000Fe+3     -6.000H+       +3.000H2O      
-      log_k       -0.10             
-      delta_h     -131.312  #kJ/mol 
+Fe2O3 = 2 Fe+3 - 6 H+ + 3 H2O
+      log_k -0.1
+      delta_h -131.312 #kJ/mol
 #     Enthalpy of formation: -826.290  kJ/mol  13LEM/BER
-      -analytic 	-23.10487E+0   00.00000E+0    68.58903E+2    00.00000E+0    00.00000E+0    
-      -Vm       30.270
+      -analytic -23.10487E+0 00E+0 68.58903E+2 00E+0 00E+0
+      -Vm 30.27
 
 Hemicarboaluminate
-Ca6O6:Al4O6:CaCO3:Ca(OH)2:21H2O = +8.000Ca+2     +4.000Al+3     -26.000H+      +1.000CO3-2    +35.000H2O     
-      log_k       +173.20           #07MAT/LOT1
-      delta_h     -1189.079 #kJ/mol 
-#     Enthalpy of formation: -15987.789kJ/mol  
-      -analytic 	-35.11770E+0   00.00000E+0    62.10992E+3    00.00000E+0    00.00000E+0    
-      -Vm       569.020
+Ca6O6:Al4O6:CaCO3:Ca(OH)2:21H2O = 8 Ca+2 + 4 Al+3 - 26 H+ + CO3-2 + 35 H2O
+      log_k 173.2 #07MAT/LOT1
+      delta_h -1189.079 #kJ/mol
+#     Enthalpy of formation: -15987.789kJ/mol
+      -analytic -35.1177E+0 00E+0 62.10992E+3 00E+0 00E+0
+      -Vm 569.02
 
 Herzenbergite
-SnS = +1.000Sn+2     -1.000H+       +1.000HS-      
-      log_k       -16.21            
-      delta_h     +83.683   #kJ/mol 
+SnS = Sn+2 - H+ + HS-
+      log_k -16.21
+      delta_h 83.683 #kJ/mol
 #     Enthalpy of formation: -109.600  kJ/mol  12GAM/GAJ
-      -analytic 	-15.49368E-1   00.00000E+0    -43.71068E+2   00.00000E+0    00.00000E+0    
+      -analytic -15.49368E-1 00E+0 -43.71068E+2 00E+0 00E+0
 
 Heulandite_Ca
-Ca1.07Al2.14Si6.86O18:6.17H2O = +1.070Ca+2     +2.140Al+3     -8.560H+       +6.860H4(SiO4) -3.270H2O      
-      log_k       +2.46             #09BLA
-      delta_h     -155.113  #kJ/mol 
+Ca1.07Al2.14Si6.86O18:6.17H2O = 1.07 Ca+2 + 2.14 Al+3 - 8.56 H+ + 6.86 H4(SiO4) - 3.27 H2O
+      log_k 2.46 #09BLA
+      delta_h -155.113 #kJ/mol
 #     Enthalpy of formation: -10667.200kJ/mol  09BLA
-      -analytic 	-24.71463E+0   00.00000E+0    81.02116E+2    00.00000E+0    00.00000E+0    
-      -Vm       322.060
+      -analytic -24.71463E+0 00E+0 81.02116E+2 00E+0 00E+0
+      -Vm 322.06
 
 Heulandite_Na
-Na2.14Al2.14Si6.86O18:6.17H2O = +2.140Na+      +2.140Al+3     -8.560H+       +6.860H4(SiO4) -3.270H2O      
-      log_k       +2.80             #09BLA
-      delta_h     -142.780  #kJ/mol 
+Na2.14Al2.14Si6.86O18:6.17H2O = 2.14 Na+ + 2.14 Al+3 - 8.56 H+ + 6.86 H4(SiO4) - 3.27 H2O
+      log_k 2.8 #09BLA
+      delta_h -142.78 #kJ/mol
 #     Enthalpy of formation: -10612.850kJ/mol  09BLA
-      -analytic 	-22.21398E+0   00.00000E+0    74.57919E+2    00.00000E+0    00.00000E+0    
-      -Vm       325.000
+      -analytic -22.21398E+0 00E+0 74.57919E+2 00E+0 00E+0
+      -Vm 325
 
 Hexahydrite
-Mg(SO4):6H2O = +1.000Mg+2     +1.000SO4-2    +6.000H2O      
-      log_k       -1.64             #84HAR/MOL
-      delta_h     -4.625    #kJ/mol 
-#     Enthalpy of formation: -3086.692 kJ/mol  
-      -analytic 	-24.50265E-1   00.00000E+0    24.15806E+1    00.00000E+0    00.00000E+0    
+Mg(SO4):6H2O = Mg+2 + SO4-2 + 6 H2O
+      log_k -1.64 #84HAR/MOL
+      delta_h -4.625 #kJ/mol
+#     Enthalpy of formation: -3086.692 kJ/mol
+      -analytic -24.50265E-1 00E+0 24.15806E+1 00E+0 00E+0
 
 Hf(cr)
-Hf = +4.000e-       +1.000Hf+4     
-      log_k       +97.20            
-      delta_h     -628.910  #kJ/mol 
+Hf = 4 e- + Hf+4
+      log_k 97.2
+      delta_h -628.91 #kJ/mol
 #     Enthalpy of formation: +0.000    kJ/mol  79ROB/HEM
-      -analytic 	-12.98030E+0   00.00000E+0    32.85026E+3    00.00000E+0    00.00000E+0    
+      -analytic -12.9803E+0 00E+0 32.85026E+3 00E+0 00E+0
 
 Hf(HPO4)2:H2O(s)
-Hf(HPO4)2:H2O = -2.000H+       +2.000H2(PO4)- +1.000Hf+4     +1.000H2O      
-      log_k       -21.05            #25HEV/KIM recalculated; Uncertainty is by analogy with Zr(HPO4)2:H2O(s) and is preliminary.
-      delta_h     -38.340   #kJ/mol 
+Hf(HPO4)2:H2O = -2 H+ + 2 H2(PO4)- + Hf+4 + H2O
+      log_k -21.05 #25HEV/KIM recalculated; Uncertainty is by analogy with Zr(HPO4)2:H2O(s) and is preliminary.
+      delta_h -38.34 #kJ/mol
 #     Enthalpy of formation: -3481.600 kJ/mol  97KAR/CHE
-      -analytic 	-27.76688E+0   00.00000E+0    20.02638E+2    00.00000E+0    00.00000E+0    
+      -analytic -27.76688E+0 00E+0 20.02638E+2 00E+0 00E+0
 
 HfO2(am)
-HfO2 = -4.000H+       +1.000Hf+4     +2.000H2O      
-      log_k       +0.90             #01RAI/XIA
-      delta_h     -98.870   #kJ/mol 
+HfO2 = -4 H+ + Hf+4 + 2 H2O
+      log_k 0.9 #01RAI/XIA
+      delta_h -98.87 #kJ/mol
 #     Enthalpy of formation: -1101.700 kJ/mol  98KAR/CHE
-      -analytic 	-16.42128E+0   00.00000E+0    51.64340E+2    00.00000E+0    00.00000E+0    
+      -analytic -16.42128E+0 00E+0 51.6434E+2 00E+0 00E+0
 
 HfO2(cr)
-HfO2 = -4.000H+       +1.000Hf+4     +2.000H2O      
-      log_k       -5.62             
-      delta_h     -82.940   #kJ/mol 
+HfO2 = -4 H+ + Hf+4 + 2 H2O
+      log_k -5.62
+      delta_h -82.94 #kJ/mol
 #     Enthalpy of formation: -1117.630 kJ/mol  75KOR/USH
-      -analytic 	-20.15046E+0   00.00000E+0    43.32258E+2    00.00000E+0    00.00000E+0    
+      -analytic -20.15046E+0 00E+0 43.32258E+2 00E+0 00E+0
 
 Hg(l)
-Hg = +2.000e-       +1.000Hg+2     
-      log_k       +28.85            
-      delta_h     -170.210  #kJ/mol 
+Hg = 2 e- + Hg+2
+      log_k 28.85
+      delta_h -170.21 #kJ/mol
 #     Enthalpy of formation: +0.000    kJ/mol  89COX/WAG
-      -analytic 	-96.95120E-2   00.00000E+0    88.90687E+2    00.00000E+0    00.00000E+0    
+      -analytic -96.9512E-2 00E+0 88.90687E+2 00E+0 00E+0
 
 Hg2Cl2(s)
-Hg2Cl2 = +2.000Cl-      +1.000Hg2+2    
-      log_k       -17.85            
-      delta_h     +98.030   #kJ/mol 
+Hg2Cl2 = 2 Cl- + Hg2+2
+      log_k -17.85
+      delta_h 98.03 #kJ/mol
 #     Enthalpy of formation: -265.370  kJ/mol  89COX/WAG
-      -analytic 	-67.58812E-2   00.00000E+0    -51.20464E+2   00.00000E+0    00.00000E+0    
+      -analytic -67.58812E-2 00E+0 -51.20464E+2 00E+0 00E+0
 
 Hg3(PO4)2(s)
-Hg3(PO4)2 = -4.000H+       +2.000H2(PO4)- +3.000Hg+2     
-      log_k       -13.01            #05POW/BRO
-      -analytic 	-13.01000E+0   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+Hg3(PO4)2 = -4 H+ + 2 H2(PO4)- + 3 Hg+2
+      log_k -13.01 #05POW/BRO
+      -analytic -13.01E+0 00E+0 00E+0 00E+0 00E+0
 
 HgCl2(s)
-HgCl2 = +2.000Cl-      +1.000Hg+2     
-      log_k       -14.57            #74AND/CUM
-      -analytic 	-14.57000E+0   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+HgCl2 = 2 Cl- + Hg+2
+      log_k -14.57 #74AND/CUM
+      -analytic -14.57E+0 00E+0 00E+0 00E+0 00E+0
 
 HgCO3:2HgO(s)
-HgCO3:2HgO = -4.000H+       +1.000CO3-2    +2.000H2O      +3.000Hg+2     
-      log_k       -11.48            #05POW/BRO
-      -analytic 	-11.48000E+0   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+HgCO3:2HgO = -4 H+ + CO3-2 + 2 H2O + 3 Hg+2
+      log_k -11.48 #05POW/BRO
+      -analytic -11.48E+0 00E+0 00E+0 00E+0 00E+0
 
 HgHPO4(s)
-HgHPO4 = -1.000H+       +1.000H2(PO4)- +1.000Hg+2     
-      log_k       -7.16             #05POW/BRO
-      -analytic 	-71.60000E-1   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+HgHPO4 = - H+ + H2(PO4)- + Hg+2
+      log_k -7.16 #05POW/BRO
+      -analytic -71.6E-1 00E+0 00E+0 00E+0 00E+0
 
 HgO(s)
-HgO = -2.000H+       +1.000H2O      +1.000Hg+2     
-      log_k       +2.37             #05POW/BRO
-      delta_h     -25.300   #kJ/mol 05POW/BRO
-#     Enthalpy of formation: -90.320   kJ/mol  
-      -analytic 	-20.62370E-1   00.00000E+0    13.21511E+2    00.00000E+0    00.00000E+0    
+HgO = -2 H+ + H2O + Hg+2
+      log_k 2.37 #05POW/BRO
+      delta_h -25.3 #kJ/mol 05POW/BRO
+#     Enthalpy of formation: -90.320   kJ/mol
+      -analytic -20.6237E-1 00E+0 13.21511E+2 00E+0 00E+0
 
 Hillebrandite
-Ca2SiO3(OH)2:0.17H2O = +2.000Ca+2     -4.000H+       +1.000H4(SiO4) +1.170H2O      
-      log_k       +36.95            #10BLA/BOU1
-      delta_h     -219.135  #kJ/mol 
+Ca2SiO3(OH)2:0.17H2O = 2 Ca+2 - 4 H+ + H4(SiO4) + 1.17 H2O
+      log_k 36.95 #10BLA/BOU1
+      delta_h -219.135 #kJ/mol
 #     Enthalpy of formation: -2662.480 kJ/mol  56NEW
-      -analytic 	-14.40804E-1   00.00000E+0    11.44622E+3    00.00000E+0    00.00000E+0    
-      -Vm       72.580
+      -analytic -14.40804E-1 00E+0 11.44622E+3 00E+0 00E+0
+      -Vm 72.58
 
 HMontmorillonite-BCCa
-Ca0.17Mg0.34Al1.66Si4O10(OH)2:4.45H2O = +0.170Ca+2     +0.340Mg+2     +1.660Al+3     -6.000H+       +4.000H4(SiO4) +0.450H2O      
-      log_k       +2.18             
-      delta_h     -118.558  #kJ/mol 
+Ca0.17Mg0.34Al1.66Si4O10(OH)2:4.45H2O = 0.17 Ca+2 + 0.34 Mg+2 + 1.66 Al+3 - 6 H+ + 4 H4(SiO4) + 0.45 H2O
+      log_k 2.18
+      delta_h -118.558 #kJ/mol
 #     Enthalpy of formation: -6999.676 kJ/mol  13BLA/VI; 11VIE/BLA
-      -analytic 	-18.59047E+0   00.00000E+0    61.92716E+2    00.00000E+0    00.00000E+0    
-      -Vm       216.020
+      -analytic -18.59047E+0 00E+0 61.92716E+2 00E+0 00E+0
+      -Vm 216.02
 
 HMontmorillonite-BCK
-K0.34Mg0.34Al1.66Si4O10(OH)2:1.96H2O = +0.340Mg+2     +0.340K+       +1.660Al+3     -6.000H+       +4.000H4(SiO4) -2.040H2O      
-      log_k       +2.07             
-      delta_h     -123.827  #kJ/mol 
+K0.34Mg0.34Al1.66Si4O10(OH)2:1.96H2O = 0.34 Mg+2 + 0.34 K+ + 1.66 Al+3 - 6 H+ + 4 H4(SiO4) - 2.04 H2O
+      log_k 2.07
+      delta_h -123.827 #kJ/mol
 #     Enthalpy of formation: -6276.107 kJ/mol  13BLA/VI; 11VIE/BLA
-      -analytic 	-19.62356E+0   00.00000E+0    64.67935E+2    00.00000E+0    00.00000E+0    
-      -Vm       170.130
+      -analytic -19.62356E+0 00E+0 64.67935E+2 00E+0 00E+0
+      -Vm 170.13
 
 HMontmorillonite-BCMg
-Mg0.17Mg0.34Al1.66Si4O10(OH)2:4.61H2O = +0.510Mg+2     +1.660Al+3     -6.000H+       +4.000H4(SiO4) +0.610H2O      
-      log_k       +2.33             
-      delta_h     -118.107  #kJ/mol 
+Mg0.17Mg0.34Al1.66Si4O10(OH)2:4.61H2O = 0.51 Mg+2 + 1.66 Al+3 - 6 H+ + 4 H4(SiO4) + 0.61 H2O
+      log_k 2.33
+      delta_h -118.107 #kJ/mol
 #     Enthalpy of formation: -7032.939 kJ/mol  13BLA/VI; 11VIE/BLA
-      -analytic 	-18.36146E+0   00.00000E+0    61.69158E+2    00.00000E+0    00.00000E+0    
-      -Vm       214.080
+      -analytic -18.36146E+0 00E+0 61.69158E+2 00E+0 00E+0
+      -Vm 214.08
 
 HMontmorillonite-BCNa
-Na0.34Mg0.34Al1.66Si4O10(OH)2:3.84H2O = +0.340Mg+2     +0.340Na+      +1.660Al+3     -6.000H+       +4.000H4(SiO4) -0.160H2O      
-      log_k       +1.77             
-      delta_h     -128.688  #kJ/mol 
+Na0.34Mg0.34Al1.66Si4O10(OH)2:3.84H2O = 0.34 Mg+2 + 0.34 Na+ + 1.66 Al+3 - 6 H+ + 4 H4(SiO4) - 0.16 H2O
+      log_k 1.77
+      delta_h -128.688 #kJ/mol
 #     Enthalpy of formation: -6804.595 kJ/mol  13BLA/VI; 11VIE/BLA
-      -analytic 	-20.77517E+0   00.00000E+0    67.21842E+2    00.00000E+0    00.00000E+0    
-      -Vm       203.420
+      -analytic -20.77517E+0 00E+0 67.21842E+2 00E+0 00E+0
+      -Vm 203.42
 
 HMontmorillonite-HCCa
-Ca0.3Mg0.6Al1.4Si4O10(OH)2:4.45H2O = +0.300Ca+2     +0.600Mg+2     +1.400Al+3     -6.000H+       +4.000H4(SiO4) +0.450H2O      
-      log_k       +6.15             
-      delta_h     -134.134  #kJ/mol 
+Ca0.3Mg0.6Al1.4Si4O10(OH)2:4.45H2O = 0.3 Ca+2 + 0.6 Mg+2 + 1.4 Al+3 - 6 H+ + 4 H4(SiO4) + 0.45 H2O
+      log_k 6.15
+      delta_h -134.134 #kJ/mol
 #     Enthalpy of formation: -7036.126 kJ/mol  13BLA/VI; 11VIE/BLA
-      -analytic 	-17.34927E+0   00.00000E+0    70.06307E+2    00.00000E+0    00.00000E+0    
-      -Vm       220.760
+      -analytic -17.34927E+0 00E+0 70.06307E+2 00E+0 00E+0
+      -Vm 220.76
 
 HMontmorillonite-HCK
-K0.6Mg0.6Al1.4Si4O10(OH)2:1.96H2O = +0.600Mg+2     +0.600K+       +1.400Al+3     -6.000H+       +4.000H4(SiO4) -2.040H2O      
-      log_k       +4.24             
-      delta_h     -119.730  #kJ/mol 
+K0.6Mg0.6Al1.4Si4O10(OH)2:1.96H2O = 0.6 Mg+2 + 0.6 K+ + 1.4 Al+3 - 6 H+ + 4 H4(SiO4) - 2.04 H2O
+      log_k 4.24
+      delta_h -119.73 #kJ/mol
 #     Enthalpy of formation: -6327.197 kJ/mol  13BLA/VI; 11VIE/BLA
-      -analytic 	-16.73580E+0   00.00000E+0    62.53933E+2    00.00000E+0    00.00000E+0    
-      -Vm       174.180
+      -analytic -16.7358E+0 00E+0 62.53933E+2 00E+0 00E+0
+      -Vm 174.18
 
 HMontmorillonite-HCMg
-Mg0.3Mg0.6Al1.4Si4O10(OH)2:4.61H2O = +0.900Mg+2     +1.400Al+3     -6.000H+       +4.000H4(SiO4) +0.610H2O      
-      log_k       +6.47             
-      delta_h     -133.713  #kJ/mol 
+Mg0.3Mg0.6Al1.4Si4O10(OH)2:4.61H2O = 0.9 Mg+2 + 1.4 Al+3 - 6 H+ + 4 H4(SiO4) + 0.61 H2O
+      log_k 6.47
+      delta_h -133.713 #kJ/mol
 #     Enthalpy of formation: -7059.479 kJ/mol  13BLA/VI; 11VIE/BLA
-      -analytic 	-16.95551E+0   00.00000E+0    69.84316E+2    00.00000E+0    00.00000E+0    
-      -Vm       215.180
+      -analytic -16.95551E+0 00E+0 69.84316E+2 00E+0 00E+0
+      -Vm 215.18
 
 HMontmorillonite-HCNa
-Na0.6Mg0.6Al1.4Si4O10(OH)2:3.84H2O = +0.600Mg+2     +0.600Na+      +1.400Al+3     -6.000H+       +4.000H4(SiO4) -0.160H2O      
-      log_k       +4.54             
-      delta_h     -132.492  #kJ/mol 
+Na0.6Mg0.6Al1.4Si4O10(OH)2:3.84H2O = 0.6 Mg+2 + 0.6 Na+ + 1.4 Al+3 - 6 H+ + 4 H4(SiO4) - 0.16 H2O
+      log_k 4.54
+      delta_h -132.492 #kJ/mol
 #     Enthalpy of formation: -6844.715 kJ/mol  13BLA/VI; 11VIE/BLA
-      -analytic 	-18.67160E+0   00.00000E+0    69.20539E+2    00.00000E+0    00.00000E+0    
-      -Vm       206.920
+      -analytic -18.6716E+0 00E+0 69.20539E+2 00E+0 00E+0
+      -Vm 206.92
 
 HNontronite-Ca
-Ca0.17Fe1.67Al0.67Si3.66O10(OH)2:4.45H2O = +0.170Ca+2     +1.670Fe+3     +0.670Al+3     -7.360H+       +3.660H4(SiO4) +1.810H2O      
-      log_k       -2.89             
-      delta_h     -111.618  #kJ/mol 
+Ca0.17Fe1.67Al0.67Si3.66O10(OH)2:4.45H2O = 0.17 Ca+2 + 1.67 Fe+3 + 0.67 Al+3 - 7.36 H+ + 3.66 H4(SiO4) + 1.81 H2O
+      log_k -2.89
+      delta_h -111.618 #kJ/mol
 #     Enthalpy of formation: -6290.336 kJ/mol  13BLA/VI; 11VIE/BLA
-      -analytic 	-22.44463E+0   00.00000E+0    58.30214E+2    00.00000E+0    00.00000E+0    
-      -Vm       214.180
+      -analytic -22.44463E+0 00E+0 58.30214E+2 00E+0 00E+0
+      -Vm 214.18
 
 HNontronite-K
-K0.34Fe1.67Al0.67Si3.66O10(OH)2:1.96H2O = +0.340K+       +1.670Fe+3     +0.670Al+3     -7.360H+       +3.660H4(SiO4) -0.680H2O      
-      log_k       +0.38             
-      delta_h     -118.278  #kJ/mol 
+K0.34Fe1.67Al0.67Si3.66O10(OH)2:1.96H2O = 0.34 K+ + 1.67 Fe+3 + 0.67 Al+3 - 7.36 H+ + 3.66 H4(SiO4) - 0.68 H2O
+      log_k 0.38
+      delta_h -118.278 #kJ/mol
 #     Enthalpy of formation: -5565.377 kJ/mol  13BLA/VI; 11VIE/BLA
-      -analytic 	-20.34142E+0   00.00000E+0    61.78090E+2    00.00000E+0    00.00000E+0    
-      -Vm       168.280
+      -analytic -20.34142E+0 00E+0 61.7809E+2 00E+0 00E+0
+      -Vm 168.28
 
 HNontronite-Mg
-Mg0.17Fe1.67Al0.67Si3.66O10(OH)2:4.61H2O = +0.170Mg+2     +1.670Fe+3     +0.670Al+3     -7.360H+       +3.660H4(SiO4) +1.970H2O      
-      log_k       -2.59             
-      delta_h     -111.018  #kJ/mol 
+Mg0.17Fe1.67Al0.67Si3.66O10(OH)2:4.61H2O = 0.17 Mg+2 + 1.67 Fe+3 + 0.67 Al+3 - 7.36 H+ + 3.66 H4(SiO4) + 1.97 H2O
+      log_k -2.59
+      delta_h -111.018 #kJ/mol
 #     Enthalpy of formation: -6323.749 kJ/mol  13BLA/VI; 11VIE/BLA
-      -analytic 	-22.03952E+0   00.00000E+0    57.98874E+2    00.00000E+0    00.00000E+0    
-      -Vm       212.670
+      -analytic -22.03952E+0 00E+0 57.98874E+2 00E+0 00E+0
+      -Vm 212.67
 
 HNontronite-Na
-Na0.34Fe1.67Al0.67Si3.66O10(OH)2:3.84H2O = +0.340Na+      +1.670Fe+3     +0.670Al+3     -7.360H+       +3.660H4(SiO4) +1.200H2O      
-      log_k       -3.14             
-      delta_h     -122.648  #kJ/mol 
+Na0.34Fe1.67Al0.67Si3.66O10(OH)2:3.84H2O = 0.34 Na+ + 1.67 Fe+3 + 0.67 Al+3 - 7.36 H+ + 3.66 H4(SiO4) + 1.2 H2O
+      log_k -3.14
+      delta_h -122.648 #kJ/mol
 #     Enthalpy of formation: -6094.355 kJ/mol  13BLA/VI; 11VIE/BLA
-      -analytic 	-24.62701E+0   00.00000E+0    64.06351E+2    00.00000E+0    00.00000E+0    
-      -Vm       201.570
+      -analytic -24.62701E+0 00E+0 64.06351E+2 00E+0 00E+0
+      -Vm 201.57
 
 Ho(cr)
-Ho = +1.000Ho+3     +3.000e-       
-      log_k       +118.31           
-      delta_h     -707.042  #kJ/mol 
+Ho = Ho+3 + 3 e-
+      log_k 118.31
+      delta_h -707.042 #kJ/mol
 #     Enthalpy of formation: +0.000    kJ/mol  82WAG/EVA
-      -analytic 	-55.58441E-1   00.00000E+0    36.93138E+3    00.00000E+0    00.00000E+0    
+      -analytic -55.58441E-1 00E+0 36.93138E+3 00E+0 00E+0
 
 Ho(OH)3(am)
-Ho(OH)3 = -3.000H+       +1.000Ho+3     +3.000H2O      
-      log_k       +17.48            #98DIA/RAG
-      -analytic 	17.48000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+Ho(OH)3 = -3 H+ + Ho+3 + 3 H2O
+      log_k 17.48 #98DIA/RAG
+      -analytic 17.48E+0 00E+0 00E+0 00E+0 00E+0
 
 Ho(OH)3(s)
-Ho(OH)3 = -3.000H+       +1.000Ho+3     +3.000H2O      
-      log_k       +15.43            #98DIA/RAG
-      -analytic 	15.43000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+Ho(OH)3 = -3 H+ + Ho+3 + 3 H2O
+      log_k 15.43 #98DIA/RAG
+      -analytic 15.43E+0 00E+0 00E+0 00E+0 00E+0
 
 Ho(PO4):xH2O(s)
-Ho(PO4) = -2.000H+       +1.000Ho+3     +1.000H2(PO4)- 
-      log_k       -4.64             #95SPA/BRU
-      -analytic 	-46.40000E-1   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+Ho(PO4) = -2 H+ + Ho+3 + H2(PO4)-
+      log_k -4.64 #95SPA/BRU
+      -analytic -46.4E-1 00E+0 00E+0 00E+0 00E+0
 
 Ho2(CO3)3(s)
-Ho2(CO3)3 = +2.000Ho+3     +3.000CO3-2    
-      log_k       -33.80            #95SPA/BRU
-      -analytic 	-33.80000E+0   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+Ho2(CO3)3 = 2 Ho+3 + 3 CO3-2
+      log_k -33.8 #95SPA/BRU
+      -analytic -33.8E+0 00E+0 00E+0 00E+0 00E+0
 
 Ho2O3(s)
-Ho2O3 = -6.000H+       +2.000Ho+3     +3.000H2O      
-      log_k       +47.41            
-      delta_h     -390.706  #kJ/mol 
-#     Enthalpy of formation: -1880.868 kJ/mol  
-      -analytic 	-21.03875E+0   00.00000E+0    20.40800E+3    00.00000E+0    00.00000E+0    
+Ho2O3 = -6 H+ + 2 Ho+3 + 3 H2O
+      log_k 47.41
+      delta_h -390.706 #kJ/mol
+#     Enthalpy of formation: -1880.868 kJ/mol
+      -analytic -21.03875E+0 00E+0 20.408E+3 00E+0 00E+0
 
 HoCl3:6H2O(s)
-HoCl3:6H2O = +1.000Ho+3     +3.000Cl-      +6.000H2O      
-      log_k       +5.39             #95SPA/BRU
-      delta_h     -43.846   #kJ/mol 
-#     Enthalpy of formation: -2879.413 kJ/mol  
-      -analytic 	-22.91489E-1   00.00000E+0    22.90236E+2    00.00000E+0    00.00000E+0    
+HoCl3:6H2O = Ho+3 + 3 Cl- + 6 H2O
+      log_k 5.39 #95SPA/BRU
+      delta_h -43.846 #kJ/mol
+#     Enthalpy of formation: -2879.413 kJ/mol
+      -analytic -22.91489E-1 00E+0 22.90236E+2 00E+0 00E+0
 
 HoF3:0.5H2O(s)
-HoF3:0.5H2O = +1.000Ho+3     +3.000F-       +0.500H2O      
-      log_k       -16.40            #95SPA/BRU
-      delta_h     -149.007  #kJ/mol 
+HoF3:0.5H2O = Ho+3 + 3 F- + 0.5 H2O
+      log_k -16.4 #95SPA/BRU
+      delta_h -149.007 #kJ/mol
 #     Enthalpy of formation: -1707.000 kJ/mol  82WAG/EVA
-      -analytic 	-42.50491E+0   00.00000E+0    77.83178E+2    00.00000E+0    00.00000E+0    
+      -analytic -42.50491E+0 00E+0 77.83178E+2 00E+0 00E+0
 
 HoPO4:H2O(cr)
-HoPO4:H2O = -2.000H+       +1.000Ho+3     +1.000H2(PO4)- +1.000H2O      
-      log_k       -5.56             #97LIU/BYR
-      -analytic 	-55.60000E-1   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+HoPO4:H2O = -2 H+ + Ho+3 + H2(PO4)- + H2O
+      log_k -5.56 #97LIU/BYR
+      -analytic -55.6E-1 00E+0 00E+0 00E+0 00E+0
 
 HSaponite-Ca
-Ca0.17Mg3Al0.34Si3.66O10(OH)2:4.45H2O = +0.170Ca+2     +3.000Mg+2     +0.340Al+3     -7.360H+       +3.660H4(SiO4) +1.810H2O      
-      log_k       +28.36            
-      delta_h     -239.662  #kJ/mol 
+Ca0.17Mg3Al0.34Si3.66O10(OH)2:4.45H2O = 0.17 Ca+2 + 3 Mg+2 + 0.34 Al+3 - 7.36 H+ + 3.66 H4(SiO4) + 1.81 H2O
+      log_k 28.36
+      delta_h -239.662 #kJ/mol
 #     Enthalpy of formation: -7302.026 kJ/mol  13BLA/VI; 11VIE/BLA
-      -analytic 	-13.62698E+0   00.00000E+0    12.51842E+3    00.00000E+0    00.00000E+0    
-      -Vm       223.010
+      -analytic -13.62698E+0 00E+0 12.51842E+3 00E+0 00E+0
+      -Vm 223.01
 
 HSaponite-FeCa
-Ca0.17Mg2FeAl0.34Si3.66O10(OH)2:4.45H2O = +0.170Ca+2     +2.000Mg+2     +1.000Fe+2     +0.340Al+3     -7.360H+       +3.660H4(SiO4) +1.810H2O      
-      log_k       +27.97            
-      delta_h     -235.847  #kJ/mol 
+Ca0.17Mg2FeAl0.34Si3.66O10(OH)2:4.45H2O = 0.17 Ca+2 + 2 Mg+2 + Fe+2 + 0.34 Al+3 - 7.36 H+ + 3.66 H4(SiO4) + 1.81 H2O
+      log_k 27.97
+      delta_h -235.847 #kJ/mol
 #     Enthalpy of formation: -6929.136 kJ/mol  13BLA/VI; 11VIE/BLA
-      -analytic 	-13.34862E+0   00.00000E+0    12.31915E+3    00.00000E+0    00.00000E+0    
-      -Vm       225.590
+      -analytic -13.34862E+0 00E+0 12.31915E+3 00E+0 00E+0
+      -Vm 225.59
 
 HSaponite-FeK
-K0.34Mg2FeAl0.34Si3.66O10(OH)2:1.96H2O = +2.000Mg+2     +0.340K+       +1.000Fe+2     +0.340Al+3     -7.360H+       +3.660H4(SiO4) -0.680H2O      
-      log_k       +28.11            
-      delta_h     -242.507  #kJ/mol 
+K0.34Mg2FeAl0.34Si3.66O10(OH)2:1.96H2O = 2 Mg+2 + 0.34 K+ + Fe+2 + 0.34 Al+3 - 7.36 H+ + 3.66 H4(SiO4) - 0.68 H2O
+      log_k 28.11
+      delta_h -242.507 #kJ/mol
 #     Enthalpy of formation: -6204.177 kJ/mol  13BLA/VI; 11VIE/BLA
-      -analytic 	-14.37540E+0   00.00000E+0    12.66702E+3    00.00000E+0    00.00000E+0    
-      -Vm       179.690
+      -analytic -14.3754E+0 00E+0 12.66702E+3 00E+0 00E+0
+      -Vm 179.69
 
 HSaponite-FeMg
-Mg0.17Mg2FeAl0.34Si3.66O10(OH)2:4.61H2O = +2.170Mg+2     +1.000Fe+2     +0.340Al+3     -7.360H+       +3.660H4(SiO4) +1.970H2O      
-      log_k       +28.07            
-      delta_h     -235.257  #kJ/mol 
+Mg0.17Mg2FeAl0.34Si3.66O10(OH)2:4.61H2O = 2.17 Mg+2 + Fe+2 + 0.34 Al+3 - 7.36 H+ + 3.66 H4(SiO4) + 1.97 H2O
+      log_k 28.07
+      delta_h -235.257 #kJ/mol
 #     Enthalpy of formation: -6962.539 kJ/mol  13BLA/VI; 11VIE/BLA
-      -analytic 	-13.14526E+0   00.00000E+0    12.28833E+3    00.00000E+0    00.00000E+0    
-      -Vm       223.850
+      -analytic -13.14526E+0 00E+0 12.28833E+3 00E+0 00E+0
+      -Vm 223.85
 
 HSaponite-FeNa
-Na0.34Mg2FeAl0.34Si3.66O10(OH)2:3.84H2O = +2.000Mg+2     +0.340Na+      +1.000Fe+2     +0.340Al+3     -7.360H+       +3.660H4(SiO4) +1.200H2O      
-      log_k       +27.72            
-      delta_h     -246.878  #kJ/mol 
+Na0.34Mg2FeAl0.34Si3.66O10(OH)2:3.84H2O = 2 Mg+2 + 0.34 Na+ + Fe+2 + 0.34 Al+3 - 7.36 H+ + 3.66 H4(SiO4) + 1.2 H2O
+      log_k 27.72
+      delta_h -246.878 #kJ/mol
 #     Enthalpy of formation: -6733.155 kJ/mol  13BLA/VI; 11VIE/BLA
-      -analytic 	-15.53117E+0   00.00000E+0    12.89534E+3    00.00000E+0    00.00000E+0    
-      -Vm       212.990
+      -analytic -15.53117E+0 00E+0 12.89534E+3 00E+0 00E+0
+      -Vm 212.99
 
 HSaponite-K
-K0.34Mg3Al0.34Si3.66O10(OH)2:1.96H2O = +3.000Mg+2     +0.340K+       +0.340Al+3     -7.360H+       +3.660H4(SiO4) -0.680H2O      
-      log_k       +28.49            
-      delta_h     -246.322  #kJ/mol 
+K0.34Mg3Al0.34Si3.66O10(OH)2:1.96H2O = 3 Mg+2 + 0.34 K+ + 0.34 Al+3 - 7.36 H+ + 3.66 H4(SiO4) - 0.68 H2O
+      log_k 28.49
+      delta_h -246.322 #kJ/mol
 #     Enthalpy of formation: -6577.067 kJ/mol  13BLA/VI; 11VIE/BLA
-      -analytic 	-14.66376E+0   00.00000E+0    12.86629E+3    00.00000E+0    00.00000E+0    
-      -Vm       177.110
+      -analytic -14.66376E+0 00E+0 12.86629E+3 00E+0 00E+0
+      -Vm 177.11
 
 HSaponite-Mg
-Mg0.17Mg3Al0.34Si3.66O10(OH)2:4.61H2O = +3.170Mg+2     +0.340Al+3     -7.360H+       +3.660H4(SiO4) +1.970H2O      
-      log_k       +28.48            
-      delta_h     -239.062  #kJ/mol 
+Mg0.17Mg3Al0.34Si3.66O10(OH)2:4.61H2O = 3.17 Mg+2 + 0.34 Al+3 - 7.36 H+ + 3.66 H4(SiO4) + 1.97 H2O
+      log_k 28.48
+      delta_h -239.062 #kJ/mol
 #     Enthalpy of formation: -7335.439 kJ/mol  13BLA/VI; 11VIE/BLA
-      -analytic 	-13.40186E+0   00.00000E+0    12.48708E+3    00.00000E+0    00.00000E+0    
-      -Vm       221.080
+      -analytic -13.40186E+0 00E+0 12.48708E+3 00E+0 00E+0
+      -Vm 221.08
 
 HSaponite-Na
-Na0.34Mg3Al0.34Si3.66O10(OH)2:3.84H2O = +3.000Mg+2     +0.340Na+      +0.340Al+3     -7.360H+       +3.660H4(SiO4) +1.200H2O      
-      log_k       +28.03            
-      delta_h     -250.288  #kJ/mol 
+Na0.34Mg3Al0.34Si3.66O10(OH)2:3.84H2O = 3 Mg+2 + 0.34 Na+ + 0.34 Al+3 - 7.36 H+ + 3.66 H4(SiO4) + 1.2 H2O
+      log_k 28.03
+      delta_h -250.288 #kJ/mol
 #     Enthalpy of formation: -7106.450 kJ/mol  13BLA/VI; 11VIE/BLA
-      -analytic 	-15.81858E+0   00.00000E+0    13.07345E+3    00.00000E+0    00.00000E+0    
-      -Vm       210.400
+      -analytic -15.81858E+0 00E+0 13.07345E+3 00E+0 00E+0
+      -Vm 210.4
 
 HVermiculite-Ca
-Ca0.43Mg3.00Si3.14Al0.86O10(OH)2:4.45H2O = +0.430Ca+2     +3.000Mg+2     +0.860Al+3     -9.440H+       +3.140H4(SiO4) +3.890H2O      
-      log_k       +97.82            
-      delta_h     -683.046  #kJ/mol 
+Ca0.43Mg3Si3.14Al0.86O10(OH)2:4.45H2O = 0.43 Ca+2 + 3 Mg+2 + 0.86 Al+3 - 9.44 H+ + 3.14 H4(SiO4) + 3.89 H2O
+      log_k 97.82
+      delta_h -683.046 #kJ/mol
 #     Enthalpy of formation: -7114.496 kJ/mol  13BLA/VI; 11VIE/BLA
-      -analytic 	-21.84452E+0   00.00000E+0    35.67798E+3    00.00000E+0    00.00000E+0    
-      -Vm       219.360
+      -analytic -21.84452E+0 00E+0 35.67798E+3 00E+0 00E+0
+      -Vm 219.36
 
 HVermiculite-K
-K0.86Mg3.00Si3.14Al0.86O10(OH)2:1.96H2O = +3.000Mg+2     +0.860K+       +0.860Al+3     -9.440H+       +3.140H4(SiO4) +1.400H2O      
-      log_k       +87.68            
-      delta_h     -609.749  #kJ/mol 
+K0.86Mg3Si3.14Al0.86O10(OH)2:1.96H2O = 3 Mg+2 + 0.86 K+ + 0.86 Al+3 - 9.44 H+ + 3.14 H4(SiO4) + 1.4 H2O
+      log_k 87.68
+      delta_h -609.749 #kJ/mol
 #     Enthalpy of formation: -6459.427 kJ/mol  13BLA/VI; 11VIE/BLA
-      -analytic 	-19.14344E+0   00.00000E+0    31.84941E+3    00.00000E+0    00.00000E+0    
-      -Vm       175.490
+      -analytic -19.14344E+0 00E+0 31.84941E+3 00E+0 00E+0
+      -Vm 175.49
 
 HVermiculite-Mg
-Mg0.43Mg3.00Si3.14Al0.86O10(OH)2:4.61H2O = +3.430Mg+2     +0.860Al+3     -9.440H+       +3.140H4(SiO4) +4.050H2O      
-      log_k       +68.18            
-      delta_h     -523.376  #kJ/mol 
+Mg0.43Mg3Si3.14Al0.86O10(OH)2:4.61H2O = 3.43 Mg+2 + 0.86 Al+3 - 9.44 H+ + 3.14 H4(SiO4) + 4.05 H2O
+      log_k 68.18
+      delta_h -523.376 #kJ/mol
 #     Enthalpy of formation: -7287.219 kJ/mol  13BLA/VI; 11VIE/BLA
-      -analytic 	-23.51154E+0   00.00000E+0    27.33783E+3    00.00000E+0    00.00000E+0    
-      -Vm       222.240
+      -analytic -23.51154E+0 00E+0 27.33783E+3 00E+0 00E+0
+      -Vm 222.24
 
 HVermiculite-Na
-Na0.86Mg3.00Si3.14Al0.86O10(OH)2:3.84H2O = +3.000Mg+2     +0.860Na+      +0.860Al+3     -9.440H+       +3.140H4(SiO4) +3.280H2O      
-      log_k       +96.52            
-      delta_h     -673.353  #kJ/mol 
+Na0.86Mg3Si3.14Al0.86O10(OH)2:3.84H2O = 3 Mg+2 + 0.86 Na+ + 0.86 Al+3 - 9.44 H+ + 3.14 H4(SiO4) + 3.28 H2O
+      log_k 96.52
+      delta_h -673.353 #kJ/mol
 #     Enthalpy of formation: -6923.035 kJ/mol  13BLA/VI; 11VIE/BLA
-      -analytic 	-21.44638E+0   00.00000E+0    35.17168E+3    00.00000E+0    00.00000E+0    
-      -Vm       210.120
+      -analytic -21.44638E+0 00E+0 35.17168E+3 00E+0 00E+0
+      -Vm 210.12
 
 Hydrocerussite
-Pb3(CO3)2(OH)2 = +3.000Pb+2     -2.000H+       +2.000CO3-2    +2.000H2O      
-      log_k       -17.91            
-      delta_h     -5.160    #kJ/mol 
+Pb3(CO3)2(OH)2 = 3 Pb+2 - 2 H+ + 2 CO3-2 + 2 H2O
+      log_k -17.91
+      delta_h -5.16 #kJ/mol
 #     Enthalpy of formation: -1914.200 kJ/mol  83SAN/BAR
-      -analytic 	-18.81399E+0   00.00000E+0    26.95256E+1    00.00000E+0    00.00000E+0    
+      -analytic -18.81399E+0 00E+0 26.95256E+1 00E+0 00E+0
 
 Hydrophilite
-CaCl2 = +1.000Ca+2     +2.000Cl-      
-      log_k       +11.77            
-      delta_h     -81.360   #kJ/mol 
+CaCl2 = Ca+2 + 2 Cl-
+      log_k 11.77
+      delta_h -81.36 #kJ/mol
 #     Enthalpy of formation: -795.800  kJ/mol  98CHA
-      -analytic 	-24.83660E-1   00.00000E+0    42.49729E+2    00.00000E+0    00.00000E+0    
+      -analytic -24.8366E-1 00E+0 42.49729E+2 00E+0 00E+0
 
 Hydrotalcite
-Mg4Al2(OH)14:3H2O = +4.000Mg+2     +2.000Al+3     -14.000H+      +17.000H2O     
-      log_k       +73.74            #92ATK/GLA
-      delta_h     -584.220  #kJ/mol 
-#     Enthalpy of formation: -7219.684 kJ/mol  
-      -analytic 	-28.61095E+0   00.00000E+0    30.51594E+3    00.00000E+0    00.00000E+0    
-      -Vm       227.360
+Mg4Al2(OH)14:3H2O = 4 Mg+2 + 2 Al+3 - 14 H+ + 17 H2O
+      log_k 73.74 #92ATK/GLA
+      delta_h -584.22 #kJ/mol
+#     Enthalpy of formation: -7219.684 kJ/mol
+      -analytic -28.61095E+0 00E+0 30.51594E+3 00E+0 00E+0
+      -Vm 227.36
 
 Hydrotalcite-CO3
-Mg4Al2(OH)12CO3:2H2O = +4.000Mg+2     +2.000Al+3     -12.000H+      +1.000CO3-2    +14.000H2O     
-      log_k       +50.86            #03JOH/GLA
-      delta_h     -542.756  #kJ/mol 
-#     Enthalpy of formation: -7078.889 kJ/mol  
-      -analytic 	-44.22677E+0   00.00000E+0    28.35012E+3    00.00000E+0    00.00000E+0    
-      -Vm       231.460
+Mg4Al2(OH)12CO3:2H2O = 4 Mg+2 + 2 Al+3 - 12 H+ + CO3-2 + 14 H2O
+      log_k 50.86 #03JOH/GLA
+      delta_h -542.756 #kJ/mol
+#     Enthalpy of formation: -7078.889 kJ/mol
+      -analytic -44.22677E+0 00E+0 28.35012E+3 00E+0 00E+0
+      -Vm 231.46
 
 Hydroxyapatite
-Ca5(OH)(PO4)3 = +5.000Ca+2     -7.000H+       +3.000H2(PO4)- +1.000H2O      
-      log_k       +14.35            #84NAN
-      delta_h     -178.487  #kJ/mol 
-#     Enthalpy of formation: -6730.141 kJ/mol  
-      -analytic 	-16.91958E+0   00.00000E+0    93.23025E+2    00.00000E+0    00.00000E+0    
-      -Vm       159.600
+Ca5(OH)(PO4)3 = 5 Ca+2 - 7 H+ + 3 H2(PO4)- + H2O
+      log_k 14.35 #84NAN
+      delta_h -178.487 #kJ/mol
+#     Enthalpy of formation: -6730.141 kJ/mol
+      -analytic -16.91958E+0 00E+0 93.23025E+2 00E+0 00E+0
+      -Vm 159.6
 
 I2(cr)
-I2 = -2.000e-       +2.000I-       
-      log_k       +18.12            
-      delta_h     -113.560  #kJ/mol 
+I2 = -2 e- + 2 I-
+      log_k 18.12
+      delta_h -113.56 #kJ/mol
 #     Enthalpy of formation: +0.000    kJ/mol  89COX/WAG
-      -analytic 	-17.74858E-1   00.00000E+0    59.31652E+2    00.00000E+0    00.00000E+0    
+      -analytic -17.74858E-1 00E+0 59.31652E+2 00E+0 00E+0
 
 Illite/smectite ISCz-1
-(Ca0.092K0.439)(Si3.559Al0.441)(Al1.728Fe0.011Fe0.034Mg0.255)O10(OH)2 = +0.092Ca+2     +0.255Mg+2     +0.439K+       +0.034Fe+3     +0.011Fe+2     +2.169Al+3     -7.764H+       +3.559H4(SiO4) -2.236H2O      
-      log_k       +10.89            
-      delta_h     -224.089  #kJ/mol 
+(Ca0.092K0.439)(Si3.559Al0.441)(Al1.728Fe0.011Fe0.034Mg0.255)O10(OH)2 = 0.092 Ca+2 + 0.255 Mg+2 + 0.439 K+ + 0.034 Fe+3 + 0.011 Fe+2 + 2.169 Al+3 - 7.764 H+ + 3.559 H4(SiO4) - 2.236 H2O
+      log_k 10.89
+      delta_h -224.089 #kJ/mol
 #     Enthalpy of formation: -5787.400 kJ/mol  14BLA/GAI
-      -analytic 	-28.36871E+0   00.00000E+0    11.70498E+3    00.00000E+0    00.00000E+0    
-      -Vm       137.130
+      -analytic -28.36871E+0 00E+0 11.70498E+3 00E+0 00E+0
+      -Vm 137.13
 
 Illite_Imt-2
-(Na0.044K0.762)(Si3.387Al0.613)(Al1.427Fe0.292Fe0.084Mg0.241)O10(OH)2 = +0.241Mg+2     +0.762K+       +0.044Na+      +0.292Fe+3     +0.084Fe+2     +2.040Al+3     -8.452H+       +3.387H4(SiO4) -1.548H2O      
-      log_k       +11.52            
-      delta_h     -231.139  #kJ/mol 
+(Na0.044K0.762)(Si3.387Al0.613)(Al1.427Fe0.292Fe0.084Mg0.241)O10(OH)2 = 0.241 Mg+2 + 0.762 K+ + 0.044 Na+ + 0.292 Fe+3 + 0.084 Fe+2 + 2.04 Al+3 - 8.452 H+ + 3.387 H4(SiO4) - 1.548 H2O
+      log_k 11.52
+      delta_h -231.139 #kJ/mol
 #     Enthalpy of formation: -5711.250 kJ/mol  12GAI/BLA
-      -analytic 	-28.97381E+0   00.00000E+0    12.07323E+3    00.00000E+0    00.00000E+0    
-      -Vm       139.180
+      -analytic -28.97381E+0 00E+0 12.07323E+3 00E+0 00E+0
+      -Vm 139.18
 
 Illite-Al
-K0.85Al2.85Si3.15O10(OH)2 = +0.850K+       +2.850Al+3     -9.400H+       +3.150H4(SiO4) -0.600H2O      
-      log_k       +13.02            
-      delta_h     -266.372  #kJ/mol 
+K0.85Al2.85Si3.15O10(OH)2 = 0.85 K+ + 2.85 Al+3 - 9.4 H+ + 3.15 H4(SiO4) - 0.6 H2O
+      log_k 13.02
+      delta_h -266.372 #kJ/mol
 #     Enthalpy of formation: -5913.650 kJ/mol  15BLA/VIE
-      -analytic 	-33.64637E+0   00.00000E+0    13.91358E+3    00.00000E+0    00.00000E+0    
-      -Vm       138.980
+      -analytic -33.64637E+0 00E+0 13.91358E+3 00E+0 00E+0
+      -Vm 138.98
 
 Illite-FeII
-K0.85Fe0.25Al2.35Si3.4O10(OH)2 = +0.850K+       +0.250Fe+2     +2.350Al+3     -8.400H+       +3.400H4(SiO4) -1.600H2O      
-      log_k       +9.46             
-      delta_h     -216.574  #kJ/mol 
+K0.85Fe0.25Al2.35Si3.4O10(OH)2 = 0.85 K+ + 0.25 Fe+2 + 2.35 Al+3 - 8.4 H+ + 3.4 H4(SiO4) - 1.6 H2O
+      log_k 9.46
+      delta_h -216.574 #kJ/mol
 #     Enthalpy of formation: -5796.290 kJ/mol  15BLA/VIE
-      -analytic 	-28.48214E+0   00.00000E+0    11.31245E+3    00.00000E+0    00.00000E+0    
-      -Vm       140.670
+      -analytic -28.48214E+0 00E+0 11.31245E+3 00E+0 00E+0
+      -Vm 140.67
 
 Illite-FeIII
-K0.85Fe0.25Al2.6Si3.15O10(OH)2 = +0.850K+       +0.250Fe+3     +2.600Al+3     -9.400H+       +3.150H4(SiO4) -0.600H2O      
-      log_k       +12.36            
-      delta_h     -262.546  #kJ/mol 
+K0.85Fe0.25Al2.6Si3.15O10(OH)2 = 0.85 K+ + 0.25 Fe+3 + 2.6 Al+3 - 9.4 H+ + 3.15 H4(SiO4) - 0.6 H2O
+      log_k 12.36
+      delta_h -262.546 #kJ/mol
 #     Enthalpy of formation: -5795.390 kJ/mol  15BLA/VIE
-      -analytic 	-33.63608E+0   00.00000E+0    13.71373E+3    00.00000E+0    00.00000E+0    
-      -Vm       138.920
+      -analytic -33.63608E+0 00E+0 13.71373E+3 00E+0 00E+0
+      -Vm 138.92
 
 Illite-Mg
-K0.85Mg0.25Al2.35Si3.4O10(OH)2 = +0.250Mg+2     +0.850K+       +2.350Al+3     -8.400H+       +3.400H4(SiO4) -1.600H2O      
-      log_k       +11.01            
-      delta_h     -225.651  #kJ/mol 
+K0.85Mg0.25Al2.35Si3.4O10(OH)2 = 0.25 Mg+2 + 0.85 K+ + 2.35 Al+3 - 8.4 H+ + 3.4 H4(SiO4) - 1.6 H2O
+      log_k 11.01
+      delta_h -225.651 #kJ/mol
 #     Enthalpy of formation: -5881.390 kJ/mol  15BLA/VIE
-      -analytic 	-28.52236E+0   00.00000E+0    11.78657E+3    00.00000E+0    00.00000E+0    
-      -Vm       140.060
+      -analytic -28.52236E+0 00E+0 11.78657E+3 00E+0 00E+0
+      -Vm 140.06
 
 Illite-Smec_ISCz-1(2.996H2O)
-(Na0.134K0.53)(Si3.565Al0.435)(Al1.717Fe0.05Fe0.017Mg0.218)O10(OH)2:2.996H2O = +0.218Mg+2     +0.530K+       +0.134Na+      +0.050Fe+3     +0.017Fe+2     +2.152Al+3     -7.740H+       +3.565H4(SiO4) +0.736H2O      
-      log_k       +13.61            
-      delta_h     -225.228  #kJ/mol 
+(Na0.134K0.53)(Si3.565Al0.435)(Al1.717Fe0.05Fe0.017Mg0.218)O10(OH)2:2.996H2O = 0.218 Mg+2 + 0.53 K+ + 0.134 Na+ + 0.05 Fe+3 + 0.017 Fe+2 + 2.152 Al+3 - 7.74 H+ + 3.565 H4(SiO4) + 0.736 H2O
+      log_k 13.61
+      delta_h -225.228 #kJ/mol
 #     Enthalpy of formation: -6624.620 kJ/mol  09GAI
-      -analytic 	-25.84825E+0   00.00000E+0    11.76448E+3    00.00000E+0    00.00000E+0    
-      -Vm       192.420
+      -analytic -25.84825E+0 00E+0 11.76448E+3 00E+0 00E+0
+      -Vm 192.42
 
 Jaffeite
-Ca6(Si2O7)(OH)6 = +6.000Ca+2     -12.000H+      +2.000H4(SiO4) +5.000H2O      
-      log_k       +114.06           
-      delta_h     -636.768  #kJ/mol 
+Ca6(Si2O7)(OH)6 = 6 Ca+2 - 12 H+ + 2 H4(SiO4) + 5 H2O
+      log_k 114.06
+      delta_h -636.768 #kJ/mol
 #     Enthalpy of formation: -6972.770 kJ/mol  10BLA/BOU1
-      -analytic 	25.03035E-1    00.00000E+0    33.26071E+3    00.00000E+0    00.00000E+0    
-      -Vm       174.380
+      -analytic 25.03035E-1 00E+0 33.26071E+3 00E+0 00E+0
+      -Vm 174.38
 
 Jennite
-Ca9Si6O16(OH)10:6H2O = +9.000Ca+2     -18.000H+      +6.000H4(SiO4) +8.000H2O      
-      log_k       +147.33           #10BLA/BOU1
-      delta_h     -751.764  #kJ/mol 
+Ca9Si6O16(OH)10:6H2O = 9 Ca+2 - 18 H+ + 6 H4(SiO4) + 8 H2O
+      log_k 147.33 #10BLA/BOU1
+      delta_h -751.764 #kJ/mol
 #     Enthalpy of formation: -15189.040kJ/mol  10BLA/BOU1
-      -analytic 	15.62660E+0    00.00000E+0    39.26737E+3    00.00000E+0    00.00000E+0    
-      -Vm       456.400
+      -analytic 15.6266E+0 00E+0 39.26737E+3 00E+0 00E+0
+      -Vm 456.4
 
 K(cr)
-K = +1.000K+       +1.000e-       
-      log_k       +49.49            
-      delta_h     -252.140  #kJ/mol 
+K = K+ + e-
+      log_k 49.49
+      delta_h -252.14 #kJ/mol
 #     Enthalpy of formation: +0.000    kJ/mol  89COX/WAG
-      -analytic 	53.16968E-1    00.00000E+0    13.17019E+3    00.00000E+0    00.00000E+0    
+      -analytic 53.16968E-1 00E+0 13.17019E+3 00E+0 00E+0
 
 K(NO3)(s)
-K(NO3) = +1.000K+       +1.000NO3-     
-      log_k       -0.10             #96FAL/REA
-      -analytic 	-10.00000E-2   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+K(NO3) = K+ + NO3-
+      log_k -0.1 #96FAL/REA
+      -analytic -10E-2 00E+0 00E+0 00E+0 00E+0
 
 K(OH)(s)
-K(OH) = +1.000K+       -1.000H+       +1.000H2O      
-      log_k       +24.60            #96FAL/REA
-      -analytic 	24.60000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+K(OH) = K+ - H+ + H2O
+      log_k 24.6 #96FAL/REA
+      -analytic 24.6E+0 00E+0 00E+0 00E+0 00E+0
 
 K2CO3(cr)
-K2CO3 = +2.000K+       +1.000CO3-2    
-      log_k       +5.41             
-      delta_h     -31.798   #kJ/mol 74NAU/RYZ
-#     Enthalpy of formation: -1147.712 kJ/mol  
-      -analytic 	-16.07705E-2   00.00000E+0    16.60925E+2    00.00000E+0    00.00000E+0    
+K2CO3 = 2 K+ + CO3-2
+      log_k 5.41
+      delta_h -31.798 #kJ/mol 74NAU/RYZ
+#     Enthalpy of formation: -1147.712 kJ/mol
+      -analytic -16.07705E-2 00E+0 16.60925E+2 00E+0 00E+0
 
 K2O(s)
-K2O = +2.000K+       -2.000H+       +1.000H2O      
-      log_k       +84.11            
-      delta_h     -426.940  #kJ/mol 
+K2O = 2 K+ - 2 H+ + H2O
+      log_k 84.11
+      delta_h -426.94 #kJ/mol
 #     Enthalpy of formation: -363.170  kJ/mol  98CHA
-      -analytic 	93.13323E-1    00.00000E+0    22.30063E+3    00.00000E+0    00.00000E+0    
+      -analytic 93.13323E-1 00E+0 22.30063E+3 00E+0 00E+0
 
 K3NpO2(CO3)2(cr)
-K3NpO2(CO3)2 = +3.000K+       +1.000NpO2+    +2.000CO3-2    
-      log_k       -15.46            #03GUI/FAN
-      -analytic 	-15.46000E+0   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+K3NpO2(CO3)2 = 3 K+ + NpO2+ + 2 CO3-2
+      log_k -15.46 #03GUI/FAN
+      -analytic -15.46E+0 00E+0 00E+0 00E+0 00E+0
 
 K4NpO2(CO3)3(cr)
-K4NpO2(CO3)3 = +4.000K+       +1.000NpO2+2   +3.000CO3-2    
-      log_k       -26.93            #01LEM/FUG
-      -analytic 	-26.93000E+0   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+K4NpO2(CO3)3 = 4 K+ + NpO2+2 + 3 CO3-2
+      log_k -26.93 #01LEM/FUG
+      -analytic -26.93E+0 00E+0 00E+0 00E+0 00E+0
 
 Kainite
-KMgCl(SO4):3H2O = +1.000Mg+2     +1.000K+       +1.000SO4-2    +1.000Cl-      +3.000H2O      
-      log_k       -0.19             #84HAR/MOL
-      delta_h     -12.950   #kJ/mol 
+KMgCl(SO4):3H2O = Mg+2 + K+ + SO4-2 + Cl- + 3 H2O
+      log_k -0.19 #84HAR/MOL
+      delta_h -12.95 #kJ/mol
 #     Enthalpy of formation: -2640.100 kJ/mol  82WAG/EVA
-      -analytic 	-24.58743E-1   00.00000E+0    67.64256E+1    00.00000E+0    00.00000E+0    
+      -analytic -24.58743E-1 00E+0 67.64256E+1 00E+0 00E+0
 
 KAl(OH)4
-KAl(OH)4 = +1.000K+       +1.000Al+3     -4.000H+       +4.000H2O      
-      log_k       +24.22            
-      delta_h     -211.675  #kJ/mol 
+KAl(OH)4 = K+ + Al+3 - 4 H+ + 4 H2O
+      log_k 24.22
+      delta_h -211.675 #kJ/mol
 #     Enthalpy of formation: -1722.185 kJ/mol  97POK/HEL2
-      -analytic 	-12.86387E+0   00.00000E+0    11.05656E+3    00.00000E+0    00.00000E+0    
+      -analytic -12.86387E+0 00E+0 11.05656E+3 00E+0 00E+0
 
 KAl(SO4)2(s)
-KAl(SO4)2 = +1.000K+       +1.000Al+3     +2.000SO4-2    
-      log_k       +3.74             #96FAL/REA
-      -analytic 	37.40000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+KAl(SO4)2 = K+ + Al+3 + 2 SO4-2
+      log_k 3.74 #96FAL/REA
+      -analytic 37.4E-1 00E+0 00E+0 00E+0 00E+0
 
 KAl(SO4)2:12H2O(s)
-KAl(SO4)2:12H2O = +1.000K+       +1.000Al+3     +2.000SO4-2    +12.000H2O     
-      log_k       -6.68             #96FAL/REA
-      -analytic 	-66.80000E-1   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+KAl(SO4)2:12H2O = K+ + Al+3 + 2 SO4-2 + 12 H2O
+      log_k -6.68 #96FAL/REA
+      -analytic -66.8E-1 00E+0 00E+0 00E+0 00E+0
 
 Kalicinite
-KHCO3 = +1.000K+       +1.000H+       +1.000CO3-2    
-      log_k       -10.06            #84HAR/MOL
-      delta_h     +34.950   #kJ/mol 
+KHCO3 = K+ + H+ + CO3-2
+      log_k -10.06 #84HAR/MOL
+      delta_h 34.95 #kJ/mol
 #     Enthalpy of formation: -962.320  kJ/mol  74NAU/RYZ
-      -analytic 	-39.37023E-1   00.00000E+0    -18.25566E+2   00.00000E+0    00.00000E+0    
+      -analytic -39.37023E-1 00E+0 -18.25566E+2 00E+0 00E+0
 
 Kaolinite
-Al2(Si2O5)(OH)4 = +2.000Al+3     -6.000H+       +2.000H4(SiO4) +1.000H2O      
-      log_k       +6.50             
-      delta_h     -169.718  #kJ/mol 
+Al2(Si2O5)(OH)4 = 2 Al+3 - 6 H+ + 2 H4(SiO4) + H2O
+      log_k 6.5
+      delta_h -169.718 #kJ/mol
 #     Enthalpy of formation: -4115.300 kJ/mol  01FIA/NAV
-      -analytic 	-23.23332E+0   00.00000E+0    88.64989E+2    00.00000E+0    00.00000E+0    
-      -Vm       99.340
+      -analytic -23.23332E+0 00E+0 88.64989E+2 00E+0 00E+0
+      -Vm 99.34
 
 Katoite
-Ca3Al2(SiO4)(OH)8 = +3.000Ca+2     +2.000Al+3     -12.000H+      +1.000H4(SiO4) +8.000H2O      
-      log_k       +71.16            #10BLA/BOU2
-      delta_h     -545.767  #kJ/mol 
-#     Enthalpy of formation: -5907.865 kJ/mol  
-      -analytic 	-24.45427E+0   00.00000E+0    28.50740E+3    00.00000E+0    00.00000E+0    
-      -Vm       141.510
+Ca3Al2(SiO4)(OH)8 = 3 Ca+2 + 2 Al+3 - 12 H+ + H4(SiO4) + 8 H2O
+      log_k 71.16 #10BLA/BOU2
+      delta_h -545.767 #kJ/mol
+#     Enthalpy of formation: -5907.865 kJ/mol
+      -analytic -24.45427E+0 00E+0 28.5074E+3 00E+0 00E+0
+      -Vm 141.51
 
 K-Boltwoodite
-K(UO2)(SiO3OH):H2O = +1.000K+       +1.000UO2+2    -3.000H+       +1.000H4(SiO4) +1.000H2O      
-      log_k       +4.48             #20GRE/GAO
-      delta_h     -27.146   #kJ/mol 
-#     Enthalpy of formation: -2991.019 kJ/mol  
-      -analytic 	-27.57751E-2   00.00000E+0    14.17934E+2    00.00000E+0    00.00000E+0    
+K(UO2)(SiO3OH):H2O = K+ + UO2+2 - 3 H+ + H4(SiO4) + H2O
+      log_k 4.48 #20GRE/GAO
+      delta_h -27.146 #kJ/mol
+#     Enthalpy of formation: -2991.019 kJ/mol
+      -analytic -27.57751E-2 00E+0 14.17934E+2 00E+0 00E+0
 
 KBr(s)
-KBr = +1.000K+       +1.000Br-      
-      log_k       +1.13             #96FAL/REA
-      -analytic 	11.30000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+KBr = K+ + Br-
+      log_k 1.13 #96FAL/REA
+      -analytic 11.3E-1 00E+0 00E+0 00E+0 00E+0
 
 K-carbonate
-K2CO3:1.5H2O = +2.000K+       +1.000CO3-2    +1.500H2O      
-      log_k       +3.03             #84HAR/MOL
-      delta_h     -1.188    #kJ/mol 
-#     Enthalpy of formation: -1607.068 kJ/mol  
-      -analytic 	28.21871E-1    00.00000E+0    62.05356E+0    00.00000E+0    00.00000E+0    
+K2CO3:1.5H2O = 2 K+ + CO3-2 + 1.5 H2O
+      log_k 3.03 #84HAR/MOL
+      delta_h -1.188 #kJ/mol
+#     Enthalpy of formation: -1607.068 kJ/mol
+      -analytic 28.21871E-1 00E+0 62.05356E+0 00E+0 00E+0
 
 KFe(CrO4)2:2H2O(s)
-KFe(CrO4)2:2H2O = +1.000K+       +1.000Fe+3     +2.000CrO4-2   +2.000H2O      
-      log_k       -19.39            #98BAR/PAL
-      delta_h     +27.540   #kJ/mol 98BAR/PAL
-#     Enthalpy of formation: -2659.396 kJ/mol  
-      -analytic 	-14.56520E+0   00.00000E+0    -14.38514E+2   00.00000E+0    00.00000E+0    
+KFe(CrO4)2:2H2O = K+ + Fe+3 + 2 CrO4-2 + 2 H2O
+      log_k -19.39 #98BAR/PAL
+      delta_h 27.54 #kJ/mol 98BAR/PAL
+#     Enthalpy of formation: -2659.396 kJ/mol
+      -analytic -14.5652E+0 00E+0 -14.38514E+2 00E+0 00E+0
 
 KFe3(CrO4)2(OH)6(cr)
-KFe3(CrO4)2(OH)6 = +1.000K+       +3.000Fe+3     -6.000H+       +2.000CrO4-2   +6.000H2O      
-      log_k       -18.40            #96BAR/PAL
-      -analytic 	-18.40000E+0   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+KFe3(CrO4)2(OH)6 = K+ + 3 Fe+3 - 6 H+ + 2 CrO4-2 + 6 H2O
+      log_k -18.4 #96BAR/PAL
+      -analytic -18.4E+0 00E+0 00E+0 00E+0 00E+0
 
 KH2PO4
-KH2PO4 = +1.000K+       +1.000H2(PO4)- 
-      log_k       -0.44             #97MAR/SMI
-      -analytic 	-44.00000E-2   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+KH2PO4 = K+ + H2(PO4)-
+      log_k -0.44 #97MAR/SMI
+      -analytic -44E-2 00E+0 00E+0 00E+0 00E+0
 
 KH2PO4(cr)
-KH2PO4 = +1.000K+       +1.000H2(PO4)- 
-      log_k       -0.37             
-      delta_h     +19.686   #kJ/mol 74NAU/RYZ
-#     Enthalpy of formation: -1574.426 kJ/mol  
-      -analytic 	30.78839E-1    00.00000E+0    -10.28271E+2   00.00000E+0    00.00000E+0    
+KH2PO4 = K+ + H2(PO4)-
+      log_k -0.37
+      delta_h 19.686 #kJ/mol 74NAU/RYZ
+#     Enthalpy of formation: -1574.426 kJ/mol
+      -analytic 30.78839E-1 00E+0 -10.28271E+2 00E+0 00E+0
 
 KI(s)
-KI = +1.000K+       +1.000I-       
-      log_k       +1.74             #96FAL/REA
-      -analytic 	17.40000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+KI = K+ + I-
+      log_k 1.74 #96FAL/REA
+      -analytic 17.4E-1 00E+0 00E+0 00E+0 00E+0
 
 KNpO2CO3(cr)
-KNpO2CO3 = +1.000K+       +1.000NpO2+    +1.000CO3-2    
-      log_k       -13.15            #03GUI/FAN
-      -analytic 	-13.15000E+0   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+KNpO2CO3 = K+ + NpO2+ + CO3-2
+      log_k -13.15 #03GUI/FAN
+      -analytic -13.15E+0 00E+0 00E+0 00E+0 00E+0
 
 KTcO4(cr)
-KTcO4 = +1.000K+       +1.000TcO4-    
-      log_k       -2.29             #99RAR/RAN
-      delta_h     +53.260   #kJ/mol 99RAR/RAN
-#     Enthalpy of formation: -1034.800 kJ/mol  
-      -analytic 	70.40751E-1    00.00000E+0    -27.81964E+2   00.00000E+0    00.00000E+0    
+KTcO4 = K+ + TcO4-
+      log_k -2.29 #99RAR/RAN
+      delta_h 53.26 #kJ/mol 99RAR/RAN
+#     Enthalpy of formation: -1034.800 kJ/mol
+      -analytic 70.40751E-1 00E+0 -27.81964E+2 00E+0 00E+0
 
 K-trona
-K2NaH(CO3)2:2H2O = +2.000K+       +1.000Na+      +1.000H+       +2.000CO3-2    +2.000H2O      
-      log_k       -9.10             #84HAR/MOL
-      -analytic 	-91.00000E-1   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+K2NaH(CO3)2:2H2O = 2 K+ + Na+ + H+ + 2 CO3-2 + 2 H2O
+      log_k -9.1 #84HAR/MOL
+      -analytic -91E-1 00E+0 00E+0 00E+0 00E+0
 
 Lanarkite
-PbSO4:PbO = +2.000Pb+2     -2.000H+       +1.000SO4-2    +1.000H2O      
-      log_k       +2.63             #82ABD/THO
-      delta_h     -39.234   #kJ/mol 
-#     Enthalpy of formation: -1154.096 kJ/mol  
-      -analytic 	-42.43502E-1   00.00000E+0    20.49335E+2    00.00000E+0    00.00000E+0    
+PbSO4:PbO = 2 Pb+2 - 2 H+ + SO4-2 + H2O
+      log_k 2.63 #82ABD/THO
+      delta_h -39.234 #kJ/mol
+#     Enthalpy of formation: -1154.096 kJ/mol
+      -analytic -42.43502E-1 00E+0 20.49335E+2 00E+0 00E+0
 
 Langite
-Cu4SO4(OH)6:H2O = +4.000Cu+2     -6.000H+       +1.000SO4-2    +7.000H2O      
-      log_k       +17.49            
-      delta_h     -165.074  #kJ/mol 
-#     Enthalpy of formation: -2485.474 kJ/mol  
-      -analytic 	-11.42972E+0   00.00000E+0    86.22416E+2    00.00000E+0    00.00000E+0    
+Cu4SO4(OH)6:H2O = 4 Cu+2 - 6 H+ + SO4-2 + 7 H2O
+      log_k 17.49
+      delta_h -165.074 #kJ/mol
+#     Enthalpy of formation: -2485.474 kJ/mol
+      -analytic -11.42972E+0 00E+0 86.22416E+2 00E+0 00E+0
 
 Lansfordite
-Mg(CO3):5H2O = +1.000Mg+2     +1.000CO3-2    +5.000H2O      
-      log_k       -5.04             
-      delta_h     +2.890    #kJ/mol 
+Mg(CO3):5H2O = Mg+2 + CO3-2 + 5 H2O
+      log_k -5.04
+      delta_h 2.89 #kJ/mol
 #     Enthalpy of formation: -2574.270 kJ/mol  99KON/KON
-      -analytic 	-45.33694E-1   00.00000E+0    -15.09552E+1   00.00000E+0    00.00000E+0    
+      -analytic -45.33694E-1 00E+0 -15.09552E+1 00E+0 00E+0
 
 Laumontite
-CaAl2Si4O12:4H2O = +1.000Ca+2     +2.000Al+3     -8.000H+       +4.000H4(SiO4) 
-      log_k       +11.67            
-      delta_h     -213.576  #kJ/mol 
+CaAl2Si4O12:4H2O = Ca+2 + 2 Al+3 - 8 H+ + 4 H4(SiO4)
+      log_k 11.67
+      delta_h -213.576 #kJ/mol
 #     Enthalpy of formation: -7251.000 kJ/mol  96KIS/NAV
-      -analytic 	-25.74691E+0   00.00000E+0    11.15585E+3    00.00000E+0    00.00000E+0    
-      -Vm       207.530
+      -analytic -25.74691E+0 00E+0 11.15585E+3 00E+0 00E+0
+      -Vm 207.53
 
 Laurionite
-PbClOH = +1.000Pb+2     -1.000H+       +1.000Cl-      +1.000H2O      
-      log_k       +0.62             #99LOT/OCH
-      -analytic 	62.00000E-2    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+PbClOH = Pb+2 - H+ + Cl- + H2O
+      log_k 0.62 #99LOT/OCH
+      -analytic 62E-2 00E+0 00E+0 00E+0 00E+0
 
 Lawrencite
-FeCl2 = +1.000Fe+2     +2.000Cl-      
-      log_k       +8.93             
-      delta_h     -82.921   #kJ/mol 
+FeCl2 = Fe+2 + 2 Cl-
+      log_k 8.93
+      delta_h -82.921 #kJ/mol
 #     Enthalpy of formation: -341.534  kJ/mol  13LEM/BER
-      -analytic 	-55.97136E-1   00.00000E+0    43.31265E+2    00.00000E+0    00.00000E+0    
+      -analytic -55.97136E-1 00E+0 43.31265E+2 00E+0 00E+0
 
 Leonhardtite
-MgSO4:4H2O = +1.000Mg+2     +1.000SO4-2    +4.000H2O      
-      log_k       -0.89             #80HAR/WEA
-      delta_h     -24.030   #kJ/mol 
+MgSO4:4H2O = Mg+2 + SO4-2 + 4 H2O
+      log_k -0.89 #80HAR/WEA
+      delta_h -24.03 #kJ/mol
 #     Enthalpy of formation: -2495.630 kJ/mol  74NAU/RYZ
-      -analytic 	-50.99875E-1   00.00000E+0    12.55174E+2    00.00000E+0    00.00000E+0    
+      -analytic -50.99875E-1 00E+0 12.55174E+2 00E+0 00E+0
 
 Leonite
-K2Mg(SO4)2:4H2O = +1.000Mg+2     +2.000K+       +2.000SO4-2    +4.000H2O      
-      log_k       -3.98             #84HAR/MOL
-      delta_h     +15.290   #kJ/mol 
+K2Mg(SO4)2:4H2O = Mg+2 + 2 K+ + 2 SO4-2 + 4 H2O
+      log_k -3.98 #84HAR/MOL
+      delta_h 15.29 #kJ/mol
 #     Enthalpy of formation: -3948.570 kJ/mol  74NAU/RYZ
-      -analytic 	-13.01307E-1   00.00000E+0    -79.86523E+1   00.00000E+0    00.00000E+0    
+      -analytic -13.01307E-1 00E+0 -79.86523E+1 00E+0 00E+0
 
 Lepidocrocite
-FeOOH = +1.000Fe+3     -3.000H+       +2.000H2O      
-      log_k       +1.86             
-      delta_h     -72.516   #kJ/mol 
+FeOOH = Fe+3 - 3 H+ + 2 H2O
+      log_k 1.86
+      delta_h -72.516 #kJ/mol
 #     Enthalpy of formation: -549.200  kJ/mol  13LEM/BER
-      -analytic 	-10.84426E+0   00.00000E+0    37.87774E+2    00.00000E+0    00.00000E+0    
+      -analytic -10.84426E+0 00E+0 37.87774E+2 00E+0 00E+0
 
 Li(cr)
-Li = +1.000e-       +1.000Li+      
-      log_k       +51.32            
-      delta_h     -278.470  #kJ/mol 
+Li = e- + Li+
+      log_k 51.32
+      delta_h -278.47 #kJ/mol
 #     Enthalpy of formation: +0.000    kJ/mol  89COX/WAG
-      -analytic 	25.34150E-1    00.00000E+0    14.54550E+3    00.00000E+0    00.00000E+0    
+      -analytic 25.3415E-1 00E+0 14.5455E+3 00E+0 00E+0
 
 Liebigite
-Ca2UO2(CO3)3:10H2O = +2.000Ca+2     +1.000UO2+2    +3.000CO3-2    +10.000H2O     
-      log_k       -32.30            #19LEE/AMA
-      delta_h     +55.710   #kJ/mol 
+Ca2UO2(CO3)3:10H2O = 2 Ca+2 + UO2+2 + 3 CO3-2 + 10 H2O
+      log_k -32.3 #19LEE/AMA
+      delta_h 55.71 #kJ/mol
 #     Enthalpy of formation: -7044.700 kJ/mol  20GRE/GAO
-      -analytic 	-22.54003E+0   00.00000E+0    -29.09936E+2   00.00000E+0    00.00000E+0    
+      -analytic -22.54003E+0 00E+0 -29.09936E+2 00E+0 00E+0
 
 Linnaeite
-Co3S4  = +3.000Co+2     -4.000H+       -2.000e-       +4.000HS-      
-      log_k       -42.76            
-      delta_h     +136.500  #kJ/mol 
+Co3S4 = 3 Co+2 - 4 H+ - 2 e- + 4 HS-
+      log_k -42.76
+      delta_h 136.5 #kJ/mol
 #     Enthalpy of formation: -374.500  kJ/mol  95ROB/HEM
-      -analytic 	-18.84623E+0   00.00000E+0    -71.29892E+2   00.00000E+0    00.00000E+0    
+      -analytic -18.84623E+0 00E+0 -71.29892E+2 00E+0 00E+0
 
 Litharge
-PbO = +1.000Pb+2     -2.000H+       +1.000H2O      
-      log_k       +12.63            
-      delta_h     -65.501   #kJ/mol 
+PbO = Pb+2 - 2 H+ + H2O
+      log_k 12.63
+      delta_h -65.501 #kJ/mol
 #     Enthalpy of formation: -219.409  kJ/mol  98CHA
-      -analytic 	11.54717E-1    00.00000E+0    34.21356E+2    00.00000E+0    00.00000E+0    
+      -analytic 11.54717E-1 00E+0 34.21356E+2 00E+0 00E+0
 
 Lizardite
-Mg3Si2O5(OH)4 = +3.000Mg+2     -6.000H+       +2.000H4(SiO4) +1.000H2O      
-      log_k       +33.08            
-      delta_h     -247.218  #kJ/mol 
+Mg3Si2O5(OH)4 = 3 Mg+2 - 6 H+ + 2 H4(SiO4) + H2O
+      log_k 33.08
+      delta_h -247.218 #kJ/mol
 #     Enthalpy of formation: -4362.000 kJ/mol  04EVA
-      -analytic 	-10.23073E+0   00.00000E+0    12.91310E+3    00.00000E+0    00.00000E+0    
-      -Vm       107.500
+      -analytic -10.23073E+0 00E+0 12.9131E+3 00E+0 00E+0
+      -Vm 107.5
 
 Mackinawite
-FeS = +1.000Fe+2     -1.000H+       +1.000HS-      
-      log_k       -3.19             #20LEM/PAL
-      -analytic 	-31.90000E-1   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
-      -Vm       20.450
+FeS = Fe+2 - H+ + HS-
+      log_k -3.19 #20LEM/PAL
+      -analytic -31.9E-1 00E+0 00E+0 00E+0 00E+0
+      -Vm 20.45
 
 Maghemite
-Fe2O3 = +2.000Fe+3     -6.000H+       +3.000H2O      
-      log_k       +2.79             
-      delta_h     -149.612  #kJ/mol 
+Fe2O3 = 2 Fe+3 - 6 H+ + 3 H2O
+      log_k 2.79
+      delta_h -149.612 #kJ/mol
 #     Enthalpy of formation: -807.990  kJ/mol  13LEM/BER
-      -analytic 	-23.42090E+0   00.00000E+0    78.14779E+2    00.00000E+0    00.00000E+0    
+      -analytic -23.4209E+0 00E+0 78.14779E+2 00E+0 00E+0
 
 Magnesite(nat)
-MgCO3 = +1.000Mg+2     +1.000CO3-2    
-      log_k       -8.91             
-      delta_h     -24.290   #kJ/mol 
+MgCO3 = Mg+2 + CO3-2
+      log_k -8.91
+      delta_h -24.29 #kJ/mol
 #     Enthalpy of formation: -1117.940 kJ/mol  99KON/KON
-      -analytic 	-13.16543E+0   00.00000E+0    12.68755E+2    00.00000E+0    00.00000E+0    
+      -analytic -13.16543E+0 00E+0 12.68755E+2 00E+0 00E+0
 
 Magnesite(syn)
-Mg(CO3) = +1.000Mg+2     +1.000CO3-2    
-      log_k       -8.10             
-      delta_h     -28.930   #kJ/mol 
+Mg(CO3) = Mg+2 + CO3-2
+      log_k -8.1
+      delta_h -28.93 #kJ/mol
 #     Enthalpy of formation: -1113.300 kJ/mol  95ROB/HEM
-      -analytic 	-13.16832E+0   00.00000E+0    15.11119E+2    00.00000E+0    00.00000E+0    
+      -analytic -13.16832E+0 00E+0 15.11119E+2 00E+0 00E+0
 
 Magnetite
-Fe3O4  = +2.000Fe+3     +1.000Fe+2     -8.000H+       +4.000H2O      
-      log_k       +10.34            
-      delta_h     -217.947  #kJ/mol 
+Fe3O4 = 2 Fe+3 + Fe+2 - 8 H+ + 4 H2O
+      log_k 10.34
+      delta_h -217.947 #kJ/mol
 #     Enthalpy of formation: -1115.780 kJ/mol  13LEM/BER
-      -analytic 	-27.84268E+0   00.00000E+0    11.38416E+3    00.00000E+0    00.00000E+0    
-      -Vm       44.520
+      -analytic -27.84268E+0 00E+0 11.38416E+3 00E+0 00E+0
+      -Vm 44.52
 
 Malachite
-Cu2CO3(OH)2 = +2.000Cu+2     -2.000H+       +1.000CO3-2    +2.000H2O      
-      log_k       -5.18             #91BAL/NOR in 07POW/BRO
-      delta_h     -51.649   #kJ/mol 
-#     Enthalpy of formation: -1065.441 kJ/mol  
-      -analytic 	-14.22852E+0   00.00000E+0    26.97815E+2    00.00000E+0    00.00000E+0    
+Cu2CO3(OH)2 = 2 Cu+2 - 2 H+ + CO3-2 + 2 H2O
+      log_k -5.18 #91BAL/NOR in 07POW/BRO
+      delta_h -51.649 #kJ/mol
+#     Enthalpy of formation: -1065.441 kJ/mol
+      -analytic -14.22852E+0 00E+0 26.97815E+2 00E+0 00E+0
 
 Manganite
-MnOOH = +1.000Mn+2     -3.000H+       -1.000e-       +2.000H2O      
-      log_k       +25.27            #96FAL/REA
-      -analytic 	25.27000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+MnOOH = Mn+2 - 3 H+ - e- + 2 H2O
+      log_k 25.27 #96FAL/REA
+      -analytic 25.27E+0 00E+0 00E+0 00E+0 00E+0
 
 Margarite
-CaAl4Si2O10(OH)2 = +1.000Ca+2     +4.000Al+3     -14.000H+      +2.000H4(SiO4) +4.000H2O      
-      log_k       +36.99            
-      delta_h     -518.308  #kJ/mol 
+CaAl4Si2O10(OH)2 = Ca+2 + 4 Al+3 - 14 H+ + 2 H4(SiO4) + 4 H2O
+      log_k 36.99
+      delta_h -518.308 #kJ/mol
 #     Enthalpy of formation: -6244.000 kJ/mol  95ROB/HEM
-      -analytic 	-53.81366E+0   00.00000E+0    27.07311E+3    00.00000E+0    00.00000E+0    
-      -Vm       129.630
+      -analytic -53.81366E+0 00E+0 27.07311E+3 00E+0 00E+0
+      -Vm 129.63
 
 Massicot
-PbO = +1.000Pb+2     -2.000H+       +1.000H2O      
-      log_k       +12.74            
-      delta_h     -66.848   #kJ/mol 
+PbO = Pb+2 - 2 H+ + H2O
+      log_k 12.74
+      delta_h -66.848 #kJ/mol
 #     Enthalpy of formation: -218.062  kJ/mol  98CHA
-      -analytic 	10.28733E-1    00.00000E+0    34.91714E+2    00.00000E+0    00.00000E+0    
+      -analytic 10.28733E-1 00E+0 34.91714E+2 00E+0 00E+0
 
 Melanterite
-FeSO4:7H2O  = +1.000Fe+2     +1.000SO4-2    +7.000H2O      
-      log_k       -2.28             
-      delta_h     +12.067   #kJ/mol 
+FeSO4:7H2O = Fe+2 + SO4-2 + 7 H2O
+      log_k -2.28
+      delta_h 12.067 #kJ/mol
 #     Enthalpy of formation: -3012.512 kJ/mol  13LEM/BER
-      -analytic 	-16.59523E-2   00.00000E+0    -63.03033E+1   00.00000E+0    00.00000E+0    
+      -analytic -16.59523E-2 00E+0 -63.03033E+1 00E+0 00E+0
 
 Mercallite
-KHSO4 = +1.000K+       +1.000H+       +1.000SO4-2    
-      log_k       -1.40             #84HAR/MOL
-      delta_h     -0.590    #kJ/mol 
+KHSO4 = K+ + H+ + SO4-2
+      log_k -1.4 #84HAR/MOL
+      delta_h -0.59 #kJ/mol
 #     Enthalpy of formation: -1160.890 kJ/mol  74NAU/RYZ
-      -analytic 	-15.03364E-1   00.00000E+0    30.81785E+0    00.00000E+0    00.00000E+0    
+      -analytic -15.03364E-1 00E+0 30.81785E+0 00E+0 00E+0
 
 Merlinoite_K
-K1.04Al1.04Si1.96O6:1.69H2O = +1.040K+       +1.040Al+3     -4.160H+       +1.960H4(SiO4) -0.150H2O      
-      log_k       +9.47             
-      delta_h     -105.627  #kJ/mol 
+K1.04Al1.04Si1.96O6:1.69H2O = 1.04 K+ + 1.04 Al+3 - 4.16 H+ + 1.96 H4(SiO4) - 0.15 H2O
+      log_k 9.47
+      delta_h -105.627 #kJ/mol
 #     Enthalpy of formation: -3537.600 kJ/mol  09BLA
-      -analytic 	-90.35056E-1   00.00000E+0    55.17282E+2    00.00000E+0    00.00000E+0    
-      -Vm       112.910
+      -analytic -90.35056E-1 00E+0 55.17282E+2 00E+0 00E+0
+      -Vm 112.91
 
 Merlinoite_Na
-Na1.04Al1.04Si1.96O6:2.27H2O = +1.040Na+      +1.040Al+3     -4.160H+       +1.960H4(SiO4) +0.430H2O      
-      log_k       +10.29            
-      delta_h     -115.307  #kJ/mol 
+Na1.04Al1.04Si1.96O6:2.27H2O = 1.04 Na+ + 1.04 Al+3 - 4.16 H+ + 1.96 H4(SiO4) + 0.43 H2O
+      log_k 10.29
+      delta_h -115.307 #kJ/mol
 #     Enthalpy of formation: -3681.430 kJ/mol  09BLA
-      -analytic 	-99.10919E-1   00.00000E+0    60.22904E+2    00.00000E+0    00.00000E+0    
-      -Vm       114.040
+      -analytic -99.10919E-1 00E+0 60.22904E+2 00E+0 00E+0
+      -Vm 114.04
 
 Metacinnabar
-HgS = -1.000H+       +1.000HS-      +1.000Hg+2     
-      log_k       -38.53            
-      delta_h     +200.410  #kJ/mol 
+HgS = - H+ + HS- + Hg+2
+      log_k -38.53
+      delta_h 200.41 #kJ/mol
 #     Enthalpy of formation: -46.500   kJ/mol  95ROB/HEM
-      -analytic 	-34.19675E-1   00.00000E+0    -10.46814E+3   00.00000E+0    00.00000E+0    
+      -analytic -34.19675E-1 00E+0 -10.46814E+3 00E+0 00E+0
 
 Metaschoepite
-UO3:2H2O = +1.000UO2+2    -2.000H+       +3.000H2O      
-      log_k       +5.35             #20GRE/GAO
-      -analytic 	53.50000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+UO3:2H2O = UO2+2 - 2 H+ + 3 H2O
+      log_k 5.35 #20GRE/GAO
+      -analytic 53.5E-1 00E+0 00E+0 00E+0 00E+0
 
 Mg(cr)
-Mg = +1.000Mg+2     +2.000e-       
-      log_k       +79.78            
-      delta_h     -467.000  #kJ/mol 
+Mg = Mg+2 + 2 e-
+      log_k 79.78
+      delta_h -467 #kJ/mol
 #     Enthalpy of formation: +0.000    kJ/mol  89COX/WAG
-      -analytic 	-20.34888E-1   00.00000E+0    24.39311E+3    00.00000E+0    00.00000E+0    
+      -analytic -20.34888E-1 00E+0 24.39311E+3 00E+0 00E+0
 
 Mg(HPO4):3H2O(s)
-Mg(HPO4):3H2O = +1.000Mg+2     -1.000H+       +1.000H2(PO4)- +3.000H2O      
-      log_k       +1.41             #01WEN/MUS
-      -analytic 	14.10000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+Mg(HPO4):3H2O = Mg+2 - H+ + H2(PO4)- + 3 H2O
+      log_k 1.41 #01WEN/MUS
+      -analytic 14.1E-1 00E+0 00E+0 00E+0 00E+0
 
 Mg(NO3)2(s)
-Mg(NO3)2 = +1.000Mg+2     +2.000NO3-     
-      log_k       +15.50            #96FAL/REA
-      -analytic 	15.50000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+Mg(NO3)2 = Mg+2 + 2 NO3-
+      log_k 15.5 #96FAL/REA
+      -analytic 15.5E+0 00E+0 00E+0 00E+0 00E+0
 
 Mg(NO3)2:6H2O(s)
-Mg(NO3)2:6H2O = +1.000Mg+2     +2.000NO3-     +6.000H2O      
-      log_k       +2.58             #96FAL/REA
-      -analytic 	25.80000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+Mg(NO3)2:6H2O = Mg+2 + 2 NO3- + 6 H2O
+      log_k 2.58 #96FAL/REA
+      -analytic 25.8E-1 00E+0 00E+0 00E+0 00E+0
 
 Mg(SeO3):6H2O(s)
-Mg(SeO3):6H2O = +1.000Mg+2     +1.000SeO3-2   +6.000H2O      
-      log_k       -5.82             #05OLI/NOL
-      delta_h     +18.070   #kJ/mol 
+Mg(SeO3):6H2O = Mg+2 + SeO3-2 + 6 H2O
+      log_k -5.82 #05OLI/NOL
+      delta_h 18.07 #kJ/mol
 #     Enthalpy of formation: -2707.210 kJ/mol  05OLI/NOL
-      -analytic 	-26.54272E-1   00.00000E+0    -94.38618E+1   00.00000E+0    00.00000E+0    
+      -analytic -26.54272E-1 00E+0 -94.38618E+1 00E+0 00E+0
 
 Mg(SeO4):6H2O(s)
-Mg(SeO4):6H2O = +1.000Mg+2     +1.000SeO4-2   +6.000H2O      
-      log_k       -1.13             #05OLI/NOL
-      delta_h     -4.080    #kJ/mol 
+Mg(SeO4):6H2O = Mg+2 + SeO4-2 + 6 H2O
+      log_k -1.13 #05OLI/NOL
+      delta_h -4.08 #kJ/mol
 #     Enthalpy of formation: -2781.400 kJ/mol  05OLI/NOL
-      -analytic 	-18.44785E-1   00.00000E+0    21.31132E+1    00.00000E+0    00.00000E+0    
+      -analytic -18.44785E-1 00E+0 21.31132E+1 00E+0 00E+0
 
 Mg(SO4)(s)
-Mg(SO4) = +1.000Mg+2     +1.000SO4-2    
-      log_k       +9.10             
-      delta_h     -114.550  #kJ/mol 
+Mg(SO4) = Mg+2 + SO4-2
+      log_k 9.1
+      delta_h -114.55 #kJ/mol
 #     Enthalpy of formation: -1261.790 kJ/mol  98CHA
-      -analytic 	-10.96830E+0   00.00000E+0    59.83363E+2    00.00000E+0    00.00000E+0    
+      -analytic -10.9683E+0 00E+0 59.83363E+2 00E+0 00E+0
 
 Mg(SO4):H2O(s)
-Mg(SO4):H2O = +1.000Mg+2     +1.000SO4-2    +1.000H2O      
-      log_k       -0.12             #84HAR/MOL
-      delta_h     -51.464   #kJ/mol 
-#     Enthalpy of formation: -1610.705 kJ/mol  
-      -analytic 	-91.36106E-1   00.00000E+0    26.88152E+2    00.00000E+0    00.00000E+0    
+Mg(SO4):H2O = Mg+2 + SO4-2 + H2O
+      log_k -0.12 #84HAR/MOL
+      delta_h -51.464 #kJ/mol
+#     Enthalpy of formation: -1610.705 kJ/mol
+      -analytic -91.36106E-1 00E+0 26.88152E+2 00E+0 00E+0
 
 Mg3(PO4)2(cr)
-Mg3(PO4)2 = +3.000Mg+2     -4.000H+       +2.000H2(PO4)- 
-      log_k       +15.82            #68RAC/SOP
-      delta_h     -214.093  #kJ/mol 
-#     Enthalpy of formation: -3792.106 kJ/mol  
-      -analytic 	-21.68748E+0   00.00000E+0    11.18286E+3    00.00000E+0    00.00000E+0    
+Mg3(PO4)2 = 3 Mg+2 - 4 H+ + 2 H2(PO4)-
+      log_k 15.82 #68RAC/SOP
+      delta_h -214.093 #kJ/mol
+#     Enthalpy of formation: -3792.106 kJ/mol
+      -analytic -21.68748E+0 00E+0 11.18286E+3 00E+0 00E+0
 
 Mg3(PO4)2:22H2O(s)
-Mg3(PO4)2:22H2O = +3.000Mg+2     -4.000H+       +2.000H2(PO4)- +22.000H2O     
-      log_k       +16.00            #63TAY/FRA
-      -analytic 	16.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+Mg3(PO4)2:22H2O = 3 Mg+2 - 4 H+ + 2 H2(PO4)- + 22 H2O
+      log_k 16 #63TAY/FRA
+      -analytic 16E+0 00E+0 00E+0 00E+0 00E+0
 
 Mg3(PO4)2:8H2O(s)
-Mg3(PO4)2:8H2O = +3.000Mg+2     -4.000H+       +2.000H2(PO4)- +8.000H2O      
-      log_k       +13.90            #63TAY/FRA
-      -analytic 	13.90000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+Mg3(PO4)2:8H2O = 3 Mg+2 - 4 H+ + 2 H2(PO4)- + 8 H2O
+      log_k 13.9 #63TAY/FRA
+      -analytic 13.9E+0 00E+0 00E+0 00E+0 00E+0
 
 Mg5(CO3)4(OH)2:4H2O(s)
-Mg5(CO3)4(OH)2:4H2O = +5.000Mg+2     -2.000H+       +4.000CO3-2    +6.000H2O      
-      log_k       -10.31            
-      delta_h     -234.900  #kJ/mol 
+Mg5(CO3)4(OH)2:4H2O = 5 Mg+2 - 2 H+ + 4 CO3-2 + 6 H2O
+      log_k -10.31
+      delta_h -234.9 #kJ/mol
 #     Enthalpy of formation: -6516.000 kJ/mol  73ROB/HEM
-      -analytic 	-51.46271E+0   00.00000E+0    12.26968E+3    00.00000E+0    00.00000E+0    
+      -analytic -51.46271E+0 00E+0 12.26968E+3 00E+0 00E+0
 
 MgBr2(s)
-MgBr2 = +1.000Mg+2     +2.000Br-      
-      log_k       +27.80            #96FAL/REA
-      -analytic 	27.80000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+MgBr2 = Mg+2 + 2 Br-
+      log_k 27.8 #96FAL/REA
+      -analytic 27.8E+0 00E+0 00E+0 00E+0 00E+0
 
 MgBr2:6H2O(s)
-MgBr2:6H2O = +1.000Mg+2     +2.000Br-      +6.000H2O      
-      log_k       +5.22             #96FAL/REA
-      -analytic 	52.20000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+MgBr2:6H2O = Mg+2 + 2 Br- + 6 H2O
+      log_k 5.22 #96FAL/REA
+      -analytic 52.2E-1 00E+0 00E+0 00E+0 00E+0
 
 MgCl2(s)
-MgCl2 = +1.000Mg+2     +2.000Cl-      
-      log_k       +22.03            
-      delta_h     -159.540  #kJ/mol 
+MgCl2 = Mg+2 + 2 Cl-
+      log_k 22.03
+      delta_h -159.54 #kJ/mol
 #     Enthalpy of formation: -641.620  kJ/mol  98CHA
-      -analytic 	-59.20208E-1   00.00000E+0    83.33355E+2    00.00000E+0    00.00000E+0    
+      -analytic -59.20208E-1 00E+0 83.33355E+2 00E+0 00E+0
 
 MgCl2:2H2O(s)
-MgCl2:2H2O = +1.000Mg+2     +2.000Cl-      +2.000H2O      
-      log_k       +12.90            #96FAL/REA
-      -analytic 	12.90000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+MgCl2:2H2O = Mg+2 + 2 Cl- + 2 H2O
+      log_k 12.9 #96FAL/REA
+      -analytic 12.9E+0 00E+0 00E+0 00E+0 00E+0
 
 MgCl2:4H2O(s)
-MgCl2:4H2O = +1.000Mg+2     +2.000Cl-      +4.000H2O      
-      log_k       +7.44             #96FAL/REA
-      -analytic 	74.40000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+MgCl2:4H2O = Mg+2 + 2 Cl- + 4 H2O
+      log_k 7.44 #96FAL/REA
+      -analytic 74.4E-1 00E+0 00E+0 00E+0 00E+0
 
 MgCl2:H2O(s)
-MgCl2:H2O = +1.000Mg+2     +2.000Cl-      +1.000H2O      
-      log_k       +16.22            #96FAL/REA
-      -analytic 	16.22000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+MgCl2:H2O = Mg+2 + 2 Cl- + H2O
+      log_k 16.22 #96FAL/REA
+      -analytic 16.22E+0 00E+0 00E+0 00E+0 00E+0
 
 MgCr2O4(s)
-MgCr2O4 = +1.000Mg+2     -8.000H+       +2.000Cr+3     +4.000H2O      
-      log_k       +22.17            
-      delta_h     -307.720  #kJ/mol 
+MgCr2O4 = Mg+2 - 8 H+ + 2 Cr+3 + 4 H2O
+      log_k 22.17
+      delta_h -307.72 #kJ/mol
 #     Enthalpy of formation: -1783.600 kJ/mol  95ROB/HEM
-      -analytic 	-31.74023E+0   00.00000E+0    16.07334E+3    00.00000E+0    00.00000E+0    
+      -analytic -31.74023E+0 00E+0 16.07334E+3 00E+0 00E+0
 
 MgF2(cr)
-MgF2 = +1.000Mg+2     +2.000F-       
-      log_k       -9.22             
-      delta_h     -13.500   #kJ/mol 
+MgF2 = Mg+2 + 2 F-
+      log_k -9.22
+      delta_h -13.5 #kJ/mol
 #     Enthalpy of formation: -1124.200 kJ/mol  92GRE/FUG
-      -analytic 	-11.58510E+0   00.00000E+0    70.51541E+1    00.00000E+0    00.00000E+0    
+      -analytic -11.5851E+0 00E+0 70.51541E+1 00E+0 00E+0
 
 MgI2(s)
-MgI2 = +1.000Mg+2     +2.000I-       
-      log_k       +35.00            #96FAL/REA
-      -analytic 	35.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+MgI2 = Mg+2 + 2 I-
+      log_k 35 #96FAL/REA
+      -analytic 35E+0 00E+0 00E+0 00E+0 00E+0
 
 MgMoO4(s)
-MgMoO4 = +1.000Mg+2     +1.000MoO4-2   
-      log_k       -0.64             
-      delta_h     -62.966   #kJ/mol 
-#     Enthalpy of formation: -1401.033 kJ/mol  
-      -analytic 	-11.67117E+0   00.00000E+0    32.88943E+2    00.00000E+0    00.00000E+0    
+MgMoO4 = Mg+2 + MoO4-2
+      log_k -0.64
+      delta_h -62.966 #kJ/mol
+#     Enthalpy of formation: -1401.033 kJ/mol
+      -analytic -11.67117E+0 00E+0 32.88943E+2 00E+0 00E+0
 
 Mg-oxychlorur
-Mg2Cl(OH)3:4H2O = +2.000Mg+2     -3.000H+       +1.000Cl-      +7.000H2O      
-      log_k       +26.03            #84HAR/MOL
-      delta_h     -154.690  #kJ/mol 
+Mg2Cl(OH)3:4H2O = 2 Mg+2 - 3 H+ + Cl- + 7 H2O
+      log_k 26.03 #84HAR/MOL
+      delta_h -154.69 #kJ/mol
 #     Enthalpy of formation: -2947.200 kJ/mol  82WAG/EVA
-      -analytic 	-10.70525E-1   00.00000E+0    80.80021E+2    00.00000E+0    00.00000E+0    
+      -analytic -10.70525E-1 00E+0 80.80021E+2 00E+0 00E+0
 
 Microcline
-KAlSi3O8 = +1.000K+       +1.000Al+3     -4.000H+       +3.000H4(SiO4) -4.000H2O      
-      log_k       +0.05             
-      delta_h     -56.462   #kJ/mol 
+KAlSi3O8 = K+ + Al+3 - 4 H+ + 3 H4(SiO4) - 4 H2O
+      log_k 0.05
+      delta_h -56.462 #kJ/mol
 #     Enthalpy of formation: -3974.340 kJ/mol  99ARN/STE
-      -analytic 	-98.41718E-1   00.00000E+0    29.49216E+2    00.00000E+0    00.00000E+0    
-      -Vm       108.740
+      -analytic -98.41718E-1 00E+0 29.49216E+2 00E+0 00E+0
+      -Vm 108.74
 
 Millerite
-NiS  = +1.000Ni+2     -1.000H+       +1.000HS-      
-      log_k       -10.13            
-      delta_h     +22.688   #kJ/mol 
+NiS = Ni+2 - H+ + HS-
+      log_k -10.13
+      delta_h 22.688 #kJ/mol
 #     Enthalpy of formation: -94.000   kJ/mol  05GAM/BUG
-      -analytic 	-61.55233E-1   00.00000E+0    -11.85077E+2   00.00000E+0    00.00000E+0    
+      -analytic -61.55233E-1 00E+0 -11.85077E+2 00E+0 00E+0
 
 Minium
-Pb3O4 = +3.000Pb+2     -8.000H+       -2.000e-       +4.000H2O      
-      log_k       +73.53            
-      delta_h     -421.874  #kJ/mol 
+Pb3O4 = 3 Pb+2 - 8 H+ - 2 e- + 4 H2O
+      log_k 73.53
+      delta_h -421.874 #kJ/mol
 #     Enthalpy of formation: -718.686  kJ/mol  98CHA
-      -analytic 	-37.91522E-2   00.00000E+0    22.03601E+3    00.00000E+0    00.00000E+0    
+      -analytic -37.91522E-2 00E+0 22.03601E+3 00E+0 00E+0
 
 Minnesotaite
-Fe3Si4O10(OH)2 = +3.000Fe+2     -6.000H+       +4.000H4(SiO4) -4.000H2O      
-      log_k       +14.99            
-      delta_h     -149.351  #kJ/mol 
+Fe3Si4O10(OH)2 = 3 Fe+2 - 6 H+ + 4 H4(SiO4) - 4 H2O
+      log_k 14.99
+      delta_h -149.351 #kJ/mol
 #     Enthalpy of formation: -4822.990 kJ/mol  83MIY/KLE
-      -analytic 	-11.17517E+0   00.00000E+0    78.01146E+2    00.00000E+0    00.00000E+0    
-      -Vm       148.500
+      -analytic -11.17517E+0 00E+0 78.01146E+2 00E+0 00E+0
+      -Vm 148.5
 
 Mirabilite
-Na2SO4:10H2O = +2.000Na+      +1.000SO4-2    +10.000H2O     
-      log_k       -1.23             #84HAR/MOL
-      delta_h     +79.471   #kJ/mol 
-#     Enthalpy of formation: -4327.788 kJ/mol  
-      -analytic 	12.69272E+0    00.00000E+0    -41.51059E+2   00.00000E+0    00.00000E+0    
-      -Vm       219.800
+Na2SO4:10H2O = 2 Na+ + SO4-2 + 10 H2O
+      log_k -1.23 #84HAR/MOL
+      delta_h 79.471 #kJ/mol
+#     Enthalpy of formation: -4327.788 kJ/mol
+      -analytic 12.69272E+0 00E+0 -41.51059E+2 00E+0 00E+0
+      -Vm 219.8
 
 Mn(cr)
-Mn = +1.000Mn+2     +2.000e-       
-      log_k       +39.99            
-      delta_h     -220.800  #kJ/mol 
+Mn = Mn+2 + 2 e-
+      log_k 39.99
+      delta_h -220.8 #kJ/mol
 #     Enthalpy of formation: +0.000    kJ/mol  82WAG/EVA in 05OLI/NOL
-      -analytic 	13.07500E-1    00.00000E+0    11.53319E+3    00.00000E+0    00.00000E+0    
+      -analytic 13.075E-1 00E+0 11.53319E+3 00E+0 00E+0
 
 Mn(H2SiO4)(s)
-Mn(H2SiO4) = +1.000Mn+2     -2.000H+       +1.000H4(SiO4) 
-      log_k       +12.44            #88CHA/NEW
-      -analytic 	12.44000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+Mn(H2SiO4) = Mn+2 - 2 H+ + H4(SiO4)
+      log_k 12.44 #88CHA/NEW
+      -analytic 12.44E+0 00E+0 00E+0 00E+0 00E+0
 
 Mn(HPO4)(s)
-Mn(HPO4) = +1.000Mn+2     -1.000H+       +1.000H2(PO4)- 
-      log_k       -5.74             #96FAL/REA
-      -analytic 	-57.40000E-1   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+Mn(HPO4) = Mn+2 - H+ + H2(PO4)-
+      log_k -5.74 #96FAL/REA
+      -analytic -57.4E-1 00E+0 00E+0 00E+0 00E+0
 
 Mn(SeO3):2H2O(cr)
-Mn(SeO3):2H2O = +1.000Mn+2     +1.000SeO3-2   +2.000H2O      
-      log_k       -7.60             #05OLI/NOL
-      delta_h     -18.920   #kJ/mol 
+Mn(SeO3):2H2O = Mn+2 + SeO3-2 + 2 H2O
+      log_k -7.6 #05OLI/NOL
+      delta_h -18.92 #kJ/mol
 #     Enthalpy of formation: -1280.700 kJ/mol  05OLI/NOL
-      -analytic 	-10.91464E+0   00.00000E+0    98.82604E+1    00.00000E+0    00.00000E+0    
+      -analytic -10.91464E+0 00E+0 98.82604E+1 00E+0 00E+0
 
 Mn(SO4)(s)
-Mn(SO4) = +1.000Mn+2     +1.000SO4-2    
-      log_k       -2.68             #96FAL/REA
-      -analytic 	-26.80000E-1   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+Mn(SO4) = Mn+2 + SO4-2
+      log_k -2.68 #96FAL/REA
+      -analytic -26.8E-1 00E+0 00E+0 00E+0 00E+0
 
 Mn2(Pyrophos)(s)
-Mn2(Pyrophos) = +2.000Mn+2     +1.000Pyrophos-4 
-      log_k       -19.50            #88CHA/NEW
-      -analytic 	-19.50000E+0   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+Mn2(Pyrophos) = 2 Mn+2 + Pyrophos-4
+      log_k -19.5 #88CHA/NEW
+      -analytic -19.5E+0 00E+0 00E+0 00E+0 00E+0
 
 Mn3(PO4)2(s)
-Mn3(PO4)2 = +3.000Mn+2     -4.000H+       +2.000H2(PO4)- 
-      log_k       +15.32            #96FAL/REA
-      -analytic 	15.32000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+Mn3(PO4)2 = 3 Mn+2 - 4 H+ + 2 H2(PO4)-
+      log_k 15.32 #96FAL/REA
+      -analytic 15.32E+0 00E+0 00E+0 00E+0 00E+0
 
 Mn3(PO4)2:3H2O(s)
-Mn3(PO4)2:3H2O = +3.000Mn+2     -4.000H+       +2.000H2(PO4)- +3.000H2O      
-      log_k       +2.32             #96FAL/REA
-      -analytic 	23.20000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+Mn3(PO4)2:3H2O = 3 Mn+2 - 4 H+ + 2 H2(PO4)- + 3 H2O
+      log_k 2.32 #96FAL/REA
+      -analytic 23.2E-1 00E+0 00E+0 00E+0 00E+0
 
 MnCl2:2H2O(s)
-MnCl2:2H2O = +1.000Mn+2     +2.000Cl-      +2.000H2O      
-      log_k       +3.98             #96FAL/REA
-      -analytic 	39.80000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+MnCl2:2H2O = Mn+2 + 2 Cl- + 2 H2O
+      log_k 3.98 #96FAL/REA
+      -analytic 39.8E-1 00E+0 00E+0 00E+0 00E+0
 
 MnCl2:4H2O(s)
-MnCl2:4H2O = +1.000Mn+2     +2.000Cl-      +4.000H2O      
-      log_k       +2.71             #96FAL/REA
-      -analytic 	27.10000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+MnCl2:4H2O = Mn+2 + 2 Cl- + 4 H2O
+      log_k 2.71 #96FAL/REA
+      -analytic 27.1E-1 00E+0 00E+0 00E+0 00E+0
 
 MnCl2:H2O(s)
-MnCl2:H2O = +1.000Mn+2     +2.000Cl-      +1.000H2O      
-      log_k       +5.53             #96FAL/REA
-      -analytic 	55.30000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+MnCl2:H2O = Mn+2 + 2 Cl- + H2O
+      log_k 5.53 #96FAL/REA
+      -analytic 55.3E-1 00E+0 00E+0 00E+0 00E+0
 
 MnO(s)
-MnO = +1.000Mn+2     -2.000H+       +1.000H2O      
-      log_k       +17.90            #96FAL/REA
-      -analytic 	17.90000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+MnO = Mn+2 - 2 H+ + H2O
+      log_k 17.9 #96FAL/REA
+      -analytic 17.9E+0 00E+0 00E+0 00E+0 00E+0
 
 MnO2(s)
-MnO2 = +1.000Mn+2     -4.000H+       -2.000e-       +2.000H2O      
-      log_k       +42.00            #NAGRA, TR 91-18; F.J. PEARSON, U. BERNER, W. HUMMEL; Nagra thermochemical data base, supplemental data 05/92
-      -analytic 	42.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+MnO2 = Mn+2 - 4 H+ - 2 e- + 2 H2O
+      log_k 42 #NAGRA, TR 91-18; F.J. PEARSON, U. BERNER, W. HUMMEL; Nagra thermochemical data base, supplemental data 05/92
+      -analytic 42E+0 00E+0 00E+0 00E+0 00E+0
 
 MnSe(alfa)
-MnSe = +1.000Mn+2     -1.000H+       +1.000HSe-     
-      log_k       +0.33             
-      delta_h     -28.579   #kJ/mol 
-#     Enthalpy of formation: -177.921  kJ/mol  
-      -analytic 	-46.76826E-1   00.00000E+0    14.92785E+2    00.00000E+0    00.00000E+0    
+MnSe = Mn+2 - H+ + HSe-
+      log_k 0.33
+      delta_h -28.579 #kJ/mol
+#     Enthalpy of formation: -177.921  kJ/mol
+      -analytic -46.76826E-1 00E+0 14.92785E+2 00E+0 00E+0
 
 MnSe2(cr)
-MnSe2 = +1.000Mn+2     -2.000H+       -2.000e-       +2.000HSe-     
-      log_k       -8.12             
-      delta_h     -11.700   #kJ/mol 
+MnSe2 = Mn+2 - 2 H+ - 2 e- + 2 HSe-
+      log_k -8.12
+      delta_h -11.7 #kJ/mol
 #     Enthalpy of formation: -180.500  kJ/mol  05OLI/NOL
-      -analytic 	-10.16975E+0   00.00000E+0    61.11336E+1    00.00000E+0    00.00000E+0    
+      -analytic -10.16975E+0 00E+0 61.11336E+1 00E+0 00E+0
 
 Mo(cr)
-Mo = +8.000H+       +6.000e-       +1.000MoO4-2   -4.000H2O      
-      log_k       -19.58            
-      delta_h     +146.320  #kJ/mol 
+Mo = 8 H+ + 6 e- + MoO4-2 - 4 H2O
+      log_k -19.58
+      delta_h 146.32 #kJ/mol
 #     Enthalpy of formation: +0.000    kJ/mol  82WAG/EVA
-      -analytic 	60.54164E-1    00.00000E+0    -76.42826E+2   00.00000E+0    00.00000E+0    
+      -analytic 60.54164E-1 00E+0 -76.42826E+2 00E+0 00E+0
 
 Mo3O8(s)
-Mo3O8 = +8.000H+       +2.000e-       +3.000MoO4-2   -4.000H2O      
-      log_k       -63.56            
-      -analytic 	-63.56000E+0   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+Mo3O8 = 8 H+ + 2 e- + 3 MoO4-2 - 4 H2O
+      log_k -63.56
+      -analytic -63.56E+0 00E+0 00E+0 00E+0 00E+0
 
 Monocarboaluminate
-(CaO)3Al2O3:CaCO3:10.68H2O = +4.000Ca+2     +2.000Al+3     -12.000H+      +1.000CO3-2    +16.680H2O     
-      log_k       +70.30            #95DAM/GLA
-      delta_h     -515.924  #kJ/mol 
+(CaO)3Al2O3:CaCO3:10.68H2O = 4 Ca+2 + 2 Al+3 - 12 H+ + CO3-2 + 16.68 H2O
+      log_k 70.3 #95DAM/GLA
+      delta_h -515.924 #kJ/mol
 #     Enthalpy of formation: -8175.750 kJ/mol  10BLA/BOU2
-      -analytic 	-20.08600E+0   00.00000E+0    26.94859E+3    00.00000E+0    00.00000E+0    
-      -Vm       261.960
+      -analytic -20.086E+0 00E+0 26.94859E+3 00E+0 00E+0
+      -Vm 261.96
 
 Monosulfate-Fe
-Ca4Fe2(SO4)(OH)12:6H2O = +4.000Ca+2     +2.000Fe+3     -12.000H+      +1.000SO4-2    +18.000H2O     
-      log_k       +66.05            #10BLA/BOU2
-      delta_h     -479.966  #kJ/mol 
-#     Enthalpy of formation: -7846.419 kJ/mol  
-      -analytic 	-18.03643E+0   00.00000E+0    25.07037E+3    00.00000E+0    00.00000E+0    
-      -Vm       316.060
+Ca4Fe2(SO4)(OH)12:6H2O = 4 Ca+2 + 2 Fe+3 - 12 H+ + SO4-2 + 18 H2O
+      log_k 66.05 #10BLA/BOU2
+      delta_h -479.966 #kJ/mol
+#     Enthalpy of formation: -7846.419 kJ/mol
+      -analytic -18.03643E+0 00E+0 25.07037E+3 00E+0 00E+0
+      -Vm 316.06
 
 Monosulfoaluminate
-Ca4Al2(SO4)(OH)12:6H2O = +4.000Ca+2     +2.000Al+3     -12.000H+      +1.000SO4-2    +18.000H2O     
-      log_k       +73.07            #10BLA/BOU2
-      delta_h     -539.400  #kJ/mol 
+Ca4Al2(SO4)(OH)12:6H2O = 4 Ca+2 + 2 Al+3 - 12 H+ + SO4-2 + 18 H2O
+      log_k 73.07 #10BLA/BOU2
+      delta_h -539.4 #kJ/mol
 #     Enthalpy of formation: -8763.680 kJ/mol  10BLA/BOU2
-      -analytic 	-21.42882E+0   00.00000E+0    28.17482E+3    00.00000E+0    00.00000E+0    
-      -Vm       311.260
+      -analytic -21.42882E+0 00E+0 28.17482E+3 00E+0 00E+0
+      -Vm 311.26
 
 Montmorillonite-BCCa
-Ca0.17Mg0.34Al1.66Si4O10(OH)2 = +0.170Ca+2     +0.340Mg+2     +1.660Al+3     -6.000H+       +4.000H4(SiO4) -4.000H2O      
-      log_k       +4.20             
-      delta_h     -156.000  #kJ/mol 
+Ca0.17Mg0.34Al1.66Si4O10(OH)2 = 0.17 Ca+2 + 0.34 Mg+2 + 1.66 Al+3 - 6 H+ + 4 H4(SiO4) - 4 H2O
+      log_k 4.2
+      delta_h -156 #kJ/mol
 #     Enthalpy of formation: -5690.290 kJ/mol  15BLA/VIE
-      -analytic 	-23.13003E+0   00.00000E+0    81.48448E+2    00.00000E+0    00.00000E+0    
-      -Vm       135.580
+      -analytic -23.13003E+0 00E+0 81.48448E+2 00E+0 00E+0
+      -Vm 135.58
 
 Montmorillonite-BCK
-K0.34Mg0.34Al1.66Si4O10(OH)2 = +0.340Mg+2     +0.340K+       +1.660Al+3     -6.000H+       +4.000H4(SiO4) -4.000H2O      
-      log_k       +2.81             
-      delta_h     -136.198  #kJ/mol 
+K0.34Mg0.34Al1.66Si4O10(OH)2 = 0.34 Mg+2 + 0.34 K+ + 1.66 Al+3 - 6 H+ + 4 H4(SiO4) - 4 H2O
+      log_k 2.81
+      delta_h -136.198 #kJ/mol
 #     Enthalpy of formation: -5703.510 kJ/mol  15BLA/VIE
-      -analytic 	-21.05087E+0   00.00000E+0    71.14117E+2    00.00000E+0    00.00000E+0    
-      -Vm       134.690
+      -analytic -21.05087E+0 00E+0 71.14117E+2 00E+0 00E+0
+      -Vm 134.69
 
 Montmorillonite-BCMg
-Mg0.17Mg0.34Al1.66Si4O10(OH)2 = +0.510Mg+2     +1.660Al+3     -6.000H+       +4.000H4(SiO4) -4.000H2O      
-      log_k       +3.69             
-      delta_h     -157.360  #kJ/mol 
+Mg0.17Mg0.34Al1.66Si4O10(OH)2 = 0.51 Mg+2 + 1.66 Al+3 - 6 H+ + 4 H4(SiO4) - 4 H2O
+      log_k 3.69
+      delta_h -157.36 #kJ/mol
 #     Enthalpy of formation: -5676.010 kJ/mol  15BLA/VIE
-      -analytic 	-23.87829E+0   00.00000E+0    82.19485E+2    00.00000E+0    00.00000E+0    
-      -Vm       131.580
+      -analytic -23.87829E+0 00E+0 82.19485E+2 00E+0 00E+0
+      -Vm 131.58
 
 Montmorillonite-BCNa
-Na0.34Mg0.34Al1.66Si4O10(OH)2 = +0.340Mg+2     +0.340Na+      +1.660Al+3     -6.000H+       +4.000H4(SiO4) -4.000H2O      
-      log_k       +3.39             
-      delta_h     -145.286  #kJ/mol 
+Na0.34Mg0.34Al1.66Si4O10(OH)2 = 0.34 Mg+2 + 0.34 Na+ + 1.66 Al+3 - 6 H+ + 4 H4(SiO4) - 4 H2O
+      log_k 3.39
+      delta_h -145.286 #kJ/mol
 #     Enthalpy of formation: -5690.410 kJ/mol  15BLA/VIE
-      -analytic 	-22.06301E+0   00.00000E+0    75.88816E+2    00.00000E+0    00.00000E+0    
-      -Vm       133.960
+      -analytic -22.06301E+0 00E+0 75.88816E+2 00E+0 00E+0
+      -Vm 133.96
 
 Montmorillonite-HCCa
-Ca0.3Mg0.6Al1.4Si4O10(OH)2 = +0.300Ca+2     +0.600Mg+2     +1.400Al+3     -6.000H+       +4.000H4(SiO4) -4.000H2O      
-      log_k       +6.89             
-      delta_h     -163.896  #kJ/mol 
+Ca0.3Mg0.6Al1.4Si4O10(OH)2 = 0.3 Ca+2 + 0.6 Mg+2 + 1.4 Al+3 - 6 H+ + 4 H4(SiO4) - 4 H2O
+      log_k 6.89
+      delta_h -163.896 #kJ/mol
 #     Enthalpy of formation: -5734.420 kJ/mol  15BLA/VIE
-      -analytic 	-21.82335E+0   00.00000E+0    85.60884E+2    00.00000E+0    00.00000E+0    
-      -Vm       140.320
+      -analytic -21.82335E+0 00E+0 85.60884E+2 00E+0 00E+0
+      -Vm 140.32
 
 Montmorillonite-HCK
-K0.6Mg0.6Al1.4Si4O10(OH)2 = +0.600Mg+2     +0.600K+       +1.400Al+3     -6.000H+       +4.000H4(SiO4) -4.000H2O      
-      log_k       +4.43             
-      delta_h     -128.960  #kJ/mol 
+K0.6Mg0.6Al1.4Si4O10(OH)2 = 0.6 Mg+2 + 0.6 K+ + 1.4 Al+3 - 6 H+ + 4 H4(SiO4) - 4 H2O
+      log_k 4.43
+      delta_h -128.96 #kJ/mol
 #     Enthalpy of formation: -5757.740 kJ/mol  15BLA/VIE
-      -analytic 	-18.16282E+0   00.00000E+0    67.36050E+2    00.00000E+0    00.00000E+0    
-      -Vm       138.750
+      -analytic -18.16282E+0 00E+0 67.3605E+2 00E+0 00E+0
+      -Vm 138.75
 
 Montmorillonite-HCMg
-Mg0.3Mg0.6Al1.4Si4O10(OH)2 = +0.900Mg+2     +1.400Al+3     -6.000H+       +4.000H4(SiO4) -4.000H2O      
-      log_k       +5.98             
-      delta_h     -166.296  #kJ/mol 
+Mg0.3Mg0.6Al1.4Si4O10(OH)2 = 0.9 Mg+2 + 1.4 Al+3 - 6 H+ + 4 H4(SiO4) - 4 H2O
+      log_k 5.98
+      delta_h -166.296 #kJ/mol
 #     Enthalpy of formation: -5709.220 kJ/mol  15BLA/VIE
-      -analytic 	-23.15381E+0   00.00000E+0    86.86245E+2    00.00000E+0    00.00000E+0    
-      -Vm       133.270
+      -analytic -23.15381E+0 00E+0 86.86245E+2 00E+0 00E+0
+      -Vm 133.27
 
 Montmorillonite-HCNa
-Na0.6Mg0.6Al1.4Si4O10(OH)2 = +0.600Mg+2     +0.600Na+      +1.400Al+3     -6.000H+       +4.000H4(SiO4) -4.000H2O      
-      log_k       +5.45             
-      delta_h     -144.990  #kJ/mol 
+Na0.6Mg0.6Al1.4Si4O10(OH)2 = 0.6 Mg+2 + 0.6 Na+ + 1.4 Al+3 - 6 H+ + 4 H4(SiO4) - 4 H2O
+      log_k 5.45
+      delta_h -144.99 #kJ/mol
 #     Enthalpy of formation: -5734.630 kJ/mol  15BLA/VIE
-      -analytic 	-19.95116E+0   00.00000E+0    75.73355E+2    00.00000E+0    00.00000E+0    
-      -Vm       137.470
+      -analytic -19.95116E+0 00E+0 75.73355E+2 00E+0 00E+0
+      -Vm 137.47
 
 MoO2(s)
-MoO2 = +4.000H+       +2.000e-       +1.000MoO4-2   -2.000H2O      
-      log_k       -29.88            
-      delta_h     +162.510  #kJ/mol 
-#     Enthalpy of formation: -587.851  kJ/mol  
-      -analytic 	-14.09470E-1   00.00000E+0    -84.88488E+2   00.00000E+0    00.00000E+0    
+MoO2 = 4 H+ + 2 e- + MoO4-2 - 2 H2O
+      log_k -29.88
+      delta_h 162.51 #kJ/mol
+#     Enthalpy of formation: -587.851  kJ/mol
+      -analytic -14.0947E-1 00E+0 -84.88488E+2 00E+0 00E+0
 
 MoO3(s)
-MoO3 = +2.000H+       +1.000MoO4-2   -1.000H2O      
-      log_k       -11.98            
-      delta_h     +34.001   #kJ/mol 
-#     Enthalpy of formation: -745.171  kJ/mol  
-      -analytic 	-60.23280E-1   00.00000E+0    -17.75996E+2   00.00000E+0    00.00000E+0    
+MoO3 = 2 H+ + MoO4-2 - H2O
+      log_k -11.98
+      delta_h 34.001 #kJ/mol
+#     Enthalpy of formation: -745.171  kJ/mol
+      -analytic -60.2328E-1 00E+0 -17.75996E+2 00E+0 00E+0
 
 Mordenite_Ca
-Ca0.515Al1.03Si4.97O12:3.1H2O = +0.515Ca+2     +1.030Al+3     -4.120H+       +4.970H4(SiO4) -4.780H2O      
-      log_k       -2.92             #09BLA
-      delta_h     -74.732   #kJ/mol 
-#     Enthalpy of formation: -6655.334 kJ/mol  
-      -analytic 	-16.01248E+0   00.00000E+0    39.03524E+2    00.00000E+0    00.00000E+0    
-      -Vm       209.800
+Ca0.515Al1.03Si4.97O12:3.1H2O = 0.515 Ca+2 + 1.03 Al+3 - 4.12 H+ + 4.97 H4(SiO4) - 4.78 H2O
+      log_k -2.92 #09BLA
+      delta_h -74.732 #kJ/mol
+#     Enthalpy of formation: -6655.334 kJ/mol
+      -analytic -16.01248E+0 00E+0 39.03524E+2 00E+0 00E+0
+      -Vm 209.8
 
 Mordenite_Oregon
-Ca0.289Na0.362Al0.94Si5.06O12:3.468H2O = +0.289Ca+2     +0.362Na+      +0.940Al+3     -3.760H+       +5.060H4(SiO4) -4.772H2O      
-      log_k       -4.18             
-      delta_h     -41.247   #kJ/mol 
+Ca0.289Na0.362Al0.94Si5.06O12:3.468H2O = 0.289 Ca+2 + 0.362 Na+ + 0.94 Al+3 - 3.76 H+ + 5.06 H4(SiO4) - 4.772 H2O
+      log_k -4.18
+      delta_h -41.247 #kJ/mol
 #     Enthalpy of formation: -6738.440 kJ/mol  92JOH/TAS
-      -analytic 	-11.40616E+0   00.00000E+0    21.54481E+2    00.00000E+0    00.00000E+0    
-      -Vm       212.400
+      -analytic -11.40616E+0 00E+0 21.54481E+2 00E+0 00E+0
+      -Vm 212.4
 
 MoS2(s)
-MoS2 = +6.000H+       +2.000e-       +2.000HS-      +1.000MoO4-2   -4.000H2O      
-      log_k       -69.91            
-      delta_h     +385.522  #kJ/mol 
-#     Enthalpy of formation: -271.804  kJ/mol  
-      -analytic 	-23.69445E-1   00.00000E+0    -20.13722E+3   00.00000E+0    00.00000E+0    
+MoS2 = 6 H+ + 2 e- + 2 HS- + MoO4-2 - 4 H2O
+      log_k -69.91
+      delta_h 385.522 #kJ/mol
+#     Enthalpy of formation: -271.804  kJ/mol
+      -analytic -23.69445E-1 00E+0 -20.13722E+3 00E+0 00E+0
 
 MoS3(s)
-MoS3 = +5.000H+       +3.000HS-      +1.000MoO4-2   -4.000H2O      
-      log_k       -68.07            
-      delta_h     +354.847  #kJ/mol 
-#     Enthalpy of formation: -257.429  kJ/mol  
-      -analytic 	-59.03474E-1   00.00000E+0    -18.53495E+3   00.00000E+0    00.00000E+0    
+MoS3 = 5 H+ + 3 HS- + MoO4-2 - 4 H2O
+      log_k -68.07
+      delta_h 354.847 #kJ/mol
+#     Enthalpy of formation: -257.429  kJ/mol
+      -analytic -59.03474E-1 00E+0 -18.53495E+3 00E+0 00E+0
 
 Muscovite
-KAl3Si3O10(OH)2 = +1.000K+       +3.000Al+3     -10.000H+      +3.000H4(SiO4) 
-      log_k       +13.02            
-      delta_h     -276.122  #kJ/mol 
+KAl3Si3O10(OH)2 = K+ + 3 Al+3 - 10 H+ + 3 H4(SiO4)
+      log_k 13.02
+      delta_h -276.122 #kJ/mol
 #     Enthalpy of formation: -5974.800 kJ/mol  95HAS/CYG
-      -analytic 	-35.35450E+0   00.00000E+0    14.42286E+3    00.00000E+0    00.00000E+0    
-      -Vm       140.810
+      -analytic -35.3545E+0 00E+0 14.42286E+3 00E+0 00E+0
+      -Vm 140.81
 
 Na(cr)
-Na = +1.000Na+      +1.000e-       
-      log_k       +45.89            
-      delta_h     -240.340  #kJ/mol 
+Na = Na+ + e-
+      log_k 45.89
+      delta_h -240.34 #kJ/mol
 #     Enthalpy of formation: +0.000    kJ/mol  92GRE/FUG (89COX/WAG)
-      -analytic 	37.84239E-1    00.00000E+0    12.55383E+3    00.00000E+0    00.00000E+0    
+      -analytic 37.84239E-1 00E+0 12.55383E+3 00E+0 00E+0
 
 Na(NO3)(s)
-Na(NO3) = +1.000Na+      +1.000NO3-     
-      log_k       +1.09             #96FAL/REA
-      -analytic 	10.90000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+Na(NO3) = Na+ + NO3-
+      log_k 1.09 #96FAL/REA
+      -analytic 10.9E-1 00E+0 00E+0 00E+0 00E+0
 
 Na2(CO3)(cr)
-Na2(CO3) = +2.000Na+      +1.000CO3-2    
-      log_k       +1.12             
-      delta_h     -26.710   #kJ/mol 
+Na2(CO3) = 2 Na+ + CO3-2
+      log_k 1.12
+      delta_h -26.71 #kJ/mol
 #     Enthalpy of formation: -1129.200 kJ/mol  95ROB/HEM
-      -analytic 	-35.59391E-1   00.00000E+0    13.95160E+2    00.00000E+0    00.00000E+0    
+      -analytic -35.59391E-1 00E+0 13.9516E+2 00E+0 00E+0
 
 Na2B4O7(cr)
-Na2B4O7 = +2.000Na+      +2.000H+       +4.000B(OH)4-  -9.000H2O      
-      log_k       -16.06            
-      delta_h     +2.520    #kJ/mol 
-#     Enthalpy of formation: -3291.196 kJ/mol  
-      -analytic 	-15.61851E+0   00.00000E+0    -13.16288E+1   00.00000E+0    00.00000E+0    
+Na2B4O7 = 2 Na+ + 2 H+ + 4 B(OH)4- - 9 H2O
+      log_k -16.06
+      delta_h 2.52 #kJ/mol
+#     Enthalpy of formation: -3291.196 kJ/mol
+      -analytic -15.61851E+0 00E+0 -13.16288E+1 00E+0 00E+0
 
 Na2B4O7:10H2O(s)
-Na2B4O7:10H2O = +2.000Na+      +2.000H+       +4.000B(OH)4-  +1.000H2O      
-      log_k       -24.58            
-      delta_h     +141.471  #kJ/mol 
-#     Enthalpy of formation: -6288.445 kJ/mol  
-      -analytic 	20.46553E-2    00.00000E+0    -73.89545E+2   00.00000E+0    00.00000E+0    
+Na2B4O7:10H2O = 2 Na+ + 2 H+ + 4 B(OH)4- + H2O
+      log_k -24.58
+      delta_h 141.471 #kJ/mol
+#     Enthalpy of formation: -6288.445 kJ/mol
+      -analytic 20.46553E-2 00E+0 -73.89545E+2 00E+0 00E+0
 
 Na2CO3:7H2O(s)
-Na2CO3:7H2O = +2.000Na+      +1.000CO3-2    +7.000H2O      
-      log_k       -0.46             #84HAR/MOL
-      delta_h     +42.682   #kJ/mol 
-#     Enthalpy of formation: -3199.400 kJ/mol  
-      -analytic 	70.17565E-1    00.00000E+0    -22.29436E+2   00.00000E+0    00.00000E+0    
+Na2CO3:7H2O = 2 Na+ + CO3-2 + 7 H2O
+      log_k -0.46 #84HAR/MOL
+      delta_h 42.682 #kJ/mol
+#     Enthalpy of formation: -3199.400 kJ/mol
+      -analytic 70.17565E-1 00E+0 -22.29436E+2 00E+0 00E+0
 
 Na2HPO4(cr)
-Na2HPO4 = +2.000Na+      -1.000H+       +1.000H2(PO4)- 
-      log_k       +9.24             
-      delta_h     -35.180   #kJ/mol 
+Na2HPO4 = 2 Na+ - H+ + H2(PO4)-
+      log_k 9.24
+      delta_h -35.18 #kJ/mol
 #     Enthalpy of formation: -1748.100 kJ/mol  82WAG/EVA
-      -analytic 	30.76729E-1    00.00000E+0    18.37579E+2    00.00000E+0    00.00000E+0    
+      -analytic 30.76729E-1 00E+0 18.37579E+2 00E+0 00E+0
 
 Na2Np2O7(cr)
-Na2Np2O7 = +2.000Na+      +2.000NpO2+2   -6.000H+       +3.000H2O      
-      log_k       +25.20            #20GRE/GAO
-      -analytic 	25.20000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+Na2Np2O7 = 2 Na+ + 2 NpO2+2 - 6 H+ + 3 H2O
+      log_k 25.2 #20GRE/GAO
+      -analytic 25.2E+0 00E+0 00E+0 00E+0 00E+0
 
 Na2O(cr)
-Na2O = +2.000Na+      -2.000H+       +1.000H2O      
-      log_k       +67.46            
-      delta_h     -351.710  #kJ/mol 
+Na2O = 2 Na+ - 2 H+ + H2O
+      log_k 67.46
+      delta_h -351.71 #kJ/mol
 #     Enthalpy of formation: -414.800  kJ/mol  95ROB/HEM
-      -analytic 	58.43053E-1    00.00000E+0    18.37109E+3    00.00000E+0    00.00000E+0    
+      -analytic 58.43053E-1 00E+0 18.37109E+3 00E+0 00E+0
 
 Na2U2O7:H2O(cr)
-Na2U2O7:H2O = +2.000Na+      +2.000UO2+2    -6.000H+       +4.000H2O      
-      log_k       +24.40            #20GRE/GAO
-      -analytic 	24.40000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+Na2U2O7:H2O = 2 Na+ + 2 UO2+2 - 6 H+ + 4 H2O
+      log_k 24.4 #20GRE/GAO
+      -analytic 24.4E+0 00E+0 00E+0 00E+0 00E+0
 
 Na2ZrSi2O7(cr)
-Na2ZrSi2O7 = +2.000Na+      -6.000H+       +2.000H4(SiO4) +1.000Zr+4     -1.000H2O      
-      log_k       +3.74             
-      delta_h     -119.738  #kJ/mol 
+Na2ZrSi2O7 = 2 Na+ - 6 H+ + 2 H4(SiO4) + Zr+4 - H2O
+      log_k 3.74
+      delta_h -119.738 #kJ/mol
 #     Enthalpy of formation: -3606.000 kJ/mol  05BRO/CUR
-      -analytic 	-17.23720E+0   00.00000E+0    62.54351E+2    00.00000E+0    00.00000E+0    
+      -analytic -17.2372E+0 00E+0 62.54351E+2 00E+0 00E+0
 
 Na2ZrSi3O9:2H2O(cr)
-Na2ZrSi3O9:2H2O = +2.000Na+      -6.000H+       +3.000H4(SiO4) +1.000Zr+4     -1.000H2O      
-      log_k       +15.58            
-      -analytic 	15.58000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+Na2ZrSi3O9:2H2O = 2 Na+ - 6 H+ + 3 H4(SiO4) + Zr+4 - H2O
+      log_k 15.58
+      -analytic 15.58E+0 00E+0 00E+0 00E+0 00E+0
 
 Na2ZrSi4O11(cr)
-Na2ZrSi4O11 = +2.000Na+      -6.000H+       +4.000H4(SiO4) +1.000Zr+4     -5.000H2O      
-      log_k       -13.56            
-      -analytic 	-13.56000E+0   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+Na2ZrSi4O11 = 2 Na+ - 6 H+ + 4 H4(SiO4) + Zr+4 - 5 H2O
+      log_k -13.56
+      -analytic -13.56E+0 00E+0 00E+0 00E+0 00E+0
 
 Na2ZrSi6O15:3H2O(cr)
-Na2ZrSi6O15:3H2O = +2.000Na+      -6.000H+       +6.000H4(SiO4) +1.000Zr+4     -6.000H2O      
-      log_k       +16.46            
-      -analytic 	16.46000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+Na2ZrSi6O15:3H2O = 2 Na+ - 6 H+ + 6 H4(SiO4) + Zr+4 - 6 H2O
+      log_k 16.46
+      -analytic 16.46E+0 00E+0 00E+0 00E+0 00E+0
 
 Na2ZrSiO5(cr)
-Na2ZrSiO5 = +2.000Na+      -6.000H+       +1.000H4(SiO4) +1.000Zr+4     +1.000H2O      
-      log_k       +13.19            
-      delta_h     -166.204  #kJ/mol 
+Na2ZrSiO5 = 2 Na+ - 6 H+ + H4(SiO4) + Zr+4 + H2O
+      log_k 13.19
+      delta_h -166.204 #kJ/mol
 #     Enthalpy of formation: -2670.000 kJ/mol  05BRO/CUR
-      -analytic 	-15.92769E+0   00.00000E+0    86.81440E+2    00.00000E+0    00.00000E+0    
+      -analytic -15.92769E+0 00E+0 86.8144E+2 00E+0 00E+0
 
 Na3NpO2(CO3)2(cr)
-Na3NpO2(CO3)2 = +3.000Na+      +1.000NpO2+    +2.000CO3-2    
-      log_k       -14.22            #03GUI/FAN
-      -analytic 	-14.22000E+0   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+Na3NpO2(CO3)2 = 3 Na+ + NpO2+ + 2 CO3-2
+      log_k -14.22 #03GUI/FAN
+      -analytic -14.22E+0 00E+0 00E+0 00E+0 00E+0
 
 Na3PO4(cr)
-Na3PO4 = +3.000Na+      -2.000H+       +1.000H2(PO4)- 
-      log_k       +23.52            
-      delta_h     -106.218  #kJ/mol 
+Na3PO4 = 3 Na+ - 2 H+ + H2(PO4)-
+      log_k 23.52
+      delta_h -106.218 #kJ/mol
 #     Enthalpy of formation: -1917.402 kJ/mol  74NAU/RYZ
-      -analytic 	49.11405E-1    00.00000E+0    55.48153E+2    00.00000E+0    00.00000E+0    
+      -analytic 49.11405E-1 00E+0 55.48153E+2 00E+0 00E+0
 
 Na4Zr2Si3O12(cr)
-Na4Zr2Si3O12 = +4.000Na+      -12.000H+      +3.000H4(SiO4) +2.000Zr+4     
-      log_k       +15.50            
-      delta_h     -276.942  #kJ/mol 
+Na4Zr2Si3O12 = 4 Na+ - 12 H+ + 3 H4(SiO4) + 2 Zr+4
+      log_k 15.5
+      delta_h -276.942 #kJ/mol
 #     Enthalpy of formation: -6285.000 kJ/mol  05BRO/CUR
-      -analytic 	-33.01816E+0   00.00000E+0    14.46569E+3    00.00000E+0    00.00000E+0    
+      -analytic -33.01816E+0 00E+0 14.46569E+3 00E+0 00E+0
 
 Na6Th(CO3)5:12H2O(cr)
-Na6Th(CO3)5:12H2O = +6.000Na+      +1.000Th+4     +5.000CO3-2    +12.000H2O     
-      log_k       -42.20            #09RAN/FUG
-      -analytic 	-42.20000E+0   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+Na6Th(CO3)5:12H2O = 6 Na+ + Th+4 + 5 CO3-2 + 12 H2O
+      log_k -42.2 #09RAN/FUG
+      -analytic -42.2E+0 00E+0 00E+0 00E+0 00E+0
 
 NaAm(CO3)2:5H2O(s)
-NaAm(CO3)2:5H2O = +1.000Na+      +1.000Am+3     +2.000CO3-2    +5.000H2O      
-      log_k       -21.00            #03GUI/FAN
-      -analytic 	-21.00000E+0   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+NaAm(CO3)2:5H2O = Na+ + Am+3 + 2 CO3-2 + 5 H2O
+      log_k -21 #03GUI/FAN
+      -analytic -21E+0 00E+0 00E+0 00E+0 00E+0
 
 NaAmO2CO3(s)
-NaAmO2CO3 = +1.000Na+      +1.000AmO2+    +1.000CO3-2    
-      log_k       -10.90            #94GIF, 94RUN/KIM, 96RUN/NEU
-      -analytic 	-10.90000E+0   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+NaAmO2CO3 = Na+ + AmO2+ + CO3-2
+      log_k -10.9 #94GIF, 94RUN/KIM, 96RUN/NEU
+      -analytic -10.9E+0 00E+0 00E+0 00E+0 00E+0
 
 NaBO2(s)
-NaBO2 = +1.000Na+      +1.000B(OH)4-  -2.000H2O      
-      log_k       +3.62             
-      delta_h     -36.793   #kJ/mol 
-#     Enthalpy of formation: -977.003  kJ/mol  
-      -analytic 	-28.25857E-1   00.00000E+0    19.21832E+2    00.00000E+0    00.00000E+0    
+NaBO2 = Na+ + B(OH)4- - 2 H2O
+      log_k 3.62
+      delta_h -36.793 #kJ/mol
+#     Enthalpy of formation: -977.003  kJ/mol
+      -analytic -28.25857E-1 00E+0 19.21832E+2 00E+0 00E+0
 
 Na-Boltwoodite
-Na(UO2)(SiO3OH):H2O = +1.000Na+      +1.000UO2+2    -3.000H+       +1.000H4(SiO4) +1.000H2O      
-      log_k       +5.81             #20GRE/GAO
-      -analytic 	58.10000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+Na(UO2)(SiO3OH):H2O = Na+ + UO2+2 - 3 H+ + H4(SiO4) + H2O
+      log_k 5.81 #20GRE/GAO
+      -analytic 58.1E-1 00E+0 00E+0 00E+0 00E+0
 
 NaCm(CO3)2:5H2O(s)
-NaCm(CO3)2:5H2O = +1.000Na+      +2.000CO3-2    +1.000Cm+3     +5.000H2O      
-      log_k       -20.94            #Estimated by correlation with An(III).
-      -analytic 	-20.94000E+0   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+NaCm(CO3)2:5H2O = Na+ + 2 CO3-2 + Cm+3 + 5 H2O
+      log_k -20.94 #Estimated by correlation with An(III).
+      -analytic -20.94E+0 00E+0 00E+0 00E+0 00E+0
 
 NaEu(CO3)2:5H2O(s)
-NaEu(CO3)2:5H2O = +1.000Na+      +1.000Eu+3     +2.000CO3-2    +5.000H2O      
-      log_k       -20.60            #10PHI
-      -analytic 	-20.60000E+0   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+NaEu(CO3)2:5H2O = Na+ + Eu+3 + 2 CO3-2 + 5 H2O
+      log_k -20.6 #10PHI
+      -analytic -20.6E+0 00E+0 00E+0 00E+0 00E+0
 
 NaF(s)
-NaF = +1.000Na+      +1.000F-       
-      log_k       -0.48             #96FAL/REA
-      -analytic 	-48.00000E-2   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+NaF = Na+ + F-
+      log_k -0.48 #96FAL/REA
+      -analytic -48E-2 00E+0 00E+0 00E+0 00E+0
 
 NaH2PO4(cr)
-NaH2PO4 = +1.000Na+      +1.000H2(PO4)- 
-      log_k       +2.30             
-      delta_h     -6.140    #kJ/mol 
+NaH2PO4 = Na+ + H2(PO4)-
+      log_k 2.3
+      delta_h -6.14 #kJ/mol
 #     Enthalpy of formation: -1536.800 kJ/mol  82WAG/EVA
-      -analytic 	12.24318E-1    00.00000E+0    32.07145E+1    00.00000E+0    00.00000E+0    
+      -analytic 12.24318E-1 00E+0 32.07145E+1 00E+0 00E+0
 
 Nahcolite
-Na(HCO3) = +1.000Na+      +1.000H+       +1.000CO3-2    
-      log_k       -10.74            #84HAR/MOL
-      delta_h     +33.430   #kJ/mol 
+Na(HCO3) = Na+ + H+ + CO3-2
+      log_k -10.74 #84HAR/MOL
+      delta_h 33.43 #kJ/mol
 #     Enthalpy of formation: -949.000  kJ/mol  82VAN
-      -analytic 	-48.83315E-1   00.00000E+0    -17.46171E+2   00.00000E+0    00.00000E+0    
+      -analytic -48.83315E-1 00E+0 -17.46171E+2 00E+0 00E+0
 
 NaHo(CO3)2:5H2O(s)
-NaHo(CO3)2:5H2O = +1.000Na+      +1.000Ho+3     +2.000CO3-2    +5.000H2O      
-      log_k       -19.97            #Estimated by correlation with An(III).
-      -analytic 	-19.97000E+0   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+NaHo(CO3)2:5H2O = Na+ + Ho+3 + 2 CO3-2 + 5 H2O
+      log_k -19.97 #Estimated by correlation with An(III).
+      -analytic -19.97E+0 00E+0 00E+0 00E+0 00E+0
 
 NaNbO3(s)
-NaNbO3 = +1.000Na+      +1.000Nb(OH)6- -3.000H2O      
-      log_k       -3.66             
-      delta_h     +7.504    #kJ/mol 
-#     Enthalpy of formation: -1316.013 kJ/mol  
-      -analytic 	-23.45356E-1   00.00000E+0    -39.19612E+1   00.00000E+0    00.00000E+0    
+NaNbO3 = Na+ + Nb(OH)6- - 3 H2O
+      log_k -3.66
+      delta_h 7.504 #kJ/mol
+#     Enthalpy of formation: -1316.013 kJ/mol
+      -analytic -23.45356E-1 00E+0 -39.19612E+1 00E+0 00E+0
 
 NaNpO2CO3:3.5H2O(cr)
-NaNpO2CO3:3.5H2O = +1.000Na+      +1.000NpO2+    +1.000CO3-2    +3.500H2O      
-      log_k       -11.00            #03GUI/FAN
-      delta_h     +30.997   #kJ/mol 
-#     Enthalpy of formation: -2925.152 kJ/mol  
-      -analytic 	-55.69559E-1   00.00000E+0    -16.19086E+2   00.00000E+0    00.00000E+0    
+NaNpO2CO3:3.5H2O = Na+ + NpO2+ + CO3-2 + 3.5 H2O
+      log_k -11 #03GUI/FAN
+      delta_h 30.997 #kJ/mol
+#     Enthalpy of formation: -2925.152 kJ/mol
+      -analytic -55.69559E-1 00E+0 -16.19086E+2 00E+0 00E+0
 
 NaSm(CO3)2:5H2O(s)
-NaSm(CO3)2:5H2O = +1.000Na+      +1.000Sm+3     +2.000CO3-2    +5.000H2O      
-      log_k       -20.99            #Estimated by correlation with An(III).
-      -analytic 	-20.99000E+0   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+NaSm(CO3)2:5H2O = Na+ + Sm+3 + 2 CO3-2 + 5 H2O
+      log_k -20.99 #Estimated by correlation with An(III).
+      -analytic -20.99E+0 00E+0 00E+0 00E+0 00E+0
 
 NaTcO4:4H2O(s)
-NaTcO4:4H2O = +1.000Na+      +1.000TcO4-    +4.000H2O      
-      log_k       +0.79             #99RAR/RAN
-      -analytic 	79.00000E-2    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+NaTcO4:4H2O = Na+ + TcO4- + 4 H2O
+      log_k 0.79 #99RAR/RAN
+      -analytic 79E-2 00E+0 00E+0 00E+0 00E+0
 
 Natrolite
-Na2(Al2Si3)O10:2H2O = +2.000Na+      +2.000Al+3     -8.000H+       +3.000H4(SiO4) 
-      log_k       +19.31            
-      delta_h     -222.462  #kJ/mol 
+Na2(Al2Si3)O10:2H2O = 2 Na+ + 2 Al+3 - 8 H+ + 3 H4(SiO4)
+      log_k 19.31
+      delta_h -222.462 #kJ/mol
 #     Enthalpy of formation: -5718.600 kJ/mol  83JOH/FLO
-      -analytic 	-19.66367E+0   00.00000E+0    11.62000E+3    00.00000E+0    00.00000E+0    
-      -Vm       169.200
+      -analytic -19.66367E+0 00E+0 11.62E+3 00E+0 00E+0
+      -Vm 169.2
 
 Natron
-Na2(CO3):10H2O = +2.000Na+      +1.000CO3-2    +10.000H2O     
-      log_k       -0.83             #84HAR/MOL
-      delta_h     +64.870   #kJ/mol 
-#     Enthalpy of formation: -4079.078 kJ/mol  
-      -analytic 	10.53474E+0    00.00000E+0    -33.88396E+2   00.00000E+0    00.00000E+0    
+Na2(CO3):10H2O = 2 Na+ + CO3-2 + 10 H2O
+      log_k -0.83 #84HAR/MOL
+      delta_h 64.87 #kJ/mol
+#     Enthalpy of formation: -4079.078 kJ/mol
+      -analytic 10.53474E+0 00E+0 -33.88396E+2 00E+0 00E+0
 
 Nb(cr)
-Nb = +6.000H+       +1.000Nb(OH)6- +5.000e-       -6.000H2O      
-      log_k       +41.82            
-      delta_h     -210.678  #kJ/mol 
+Nb = 6 H+ + Nb(OH)6- + 5 e- - 6 H2O
+      log_k 41.82
+      delta_h -210.678 #kJ/mol
 #     Enthalpy of formation: +0.000    kJ/mol  82WAG/EVA
-      -analytic 	49.10799E-1    00.00000E+0    11.00448E+3    00.00000E+0    00.00000E+0    
+      -analytic 49.10799E-1 00E+0 11.00448E+3 00E+0 00E+0
 
 Nb2O5(s)
-Nb2O5 = +2.000H+       +2.000Nb(OH)6- -7.000H2O      
-      log_k       -28.38            #97PEI/NGU
-      delta_h     +52.400   #kJ/mol 97PEI/NGU
-#     Enthalpy of formation: -1902.906 kJ/mol  
-      -analytic 	-19.19991E+0   00.00000E+0    -27.37043E+2   00.00000E+0    00.00000E+0    
+Nb2O5 = 2 H+ + 2 Nb(OH)6- - 7 H2O
+      log_k -28.38 #97PEI/NGU
+      delta_h 52.4 #kJ/mol 97PEI/NGU
+#     Enthalpy of formation: -1902.906 kJ/mol
+      -analytic -19.19991E+0 00E+0 -27.37043E+2 00E+0 00E+0
 
 Nesquehonite
-Mg(CO3):3H2O = +1.000Mg+2     +1.000CO3-2    +3.000H2O      
-      log_k       -5.10             
-      delta_h     -22.420   #kJ/mol 
+Mg(CO3):3H2O = Mg+2 + CO3-2 + 3 H2O
+      log_k -5.1
+      delta_h -22.42 #kJ/mol
 #     Enthalpy of formation: -1977.300 kJ/mol  73ROB/HEM
-      -analytic 	-90.27815E-1   00.00000E+0    11.71078E+2    00.00000E+0    00.00000E+0    
+      -analytic -90.27815E-1 00E+0 11.71078E+2 00E+0 00E+0
 
 Ni(BO2)2(s)
-Ni(BO2)2 = +1.000Ni+2     +2.000B(OH)4-  -4.000H2O      
-      log_k       -8.70             #92PEA/BER
-      -analytic 	-87.00000E-1   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+Ni(BO2)2 = Ni+2 + 2 B(OH)4- - 4 H2O
+      log_k -8.7 #92PEA/BER
+      -analytic -87E-1 00E+0 00E+0 00E+0 00E+0
 
 Ni(CO3)(cr)
-Ni(CO3) = +1.000Ni+2     +1.000CO3-2    
-      log_k       -10.99            
-      delta_h     -16.922   #kJ/mol 
-#     Enthalpy of formation: -713.320  kJ/mol  
-      -analytic 	-13.95461E+0   00.00000E+0    88.38976E+1    00.00000E+0    00.00000E+0    
+Ni(CO3) = Ni+2 + CO3-2
+      log_k -10.99
+      delta_h -16.922 #kJ/mol
+#     Enthalpy of formation: -713.320  kJ/mol
+      -analytic -13.95461E+0 00E+0 88.38976E+1 00E+0 00E+0
 
 Ni(CO3):5.5H2O(cr)
-Ni(CO3):5.5H2O = +1.000Ni+2     +1.000CO3-2    +5.500H2O      
-      log_k       -7.52             
-      delta_h     +10.687   #kJ/mol 
-#     Enthalpy of formation: -2312.992 kJ/mol  
-      -analytic 	-56.47718E-1   00.00000E+0    -55.82209E+1   00.00000E+0    00.00000E+0    
+Ni(CO3):5.5H2O = Ni+2 + CO3-2 + 5.5 H2O
+      log_k -7.52
+      delta_h 10.687 #kJ/mol
+#     Enthalpy of formation: -2312.992 kJ/mol
+      -analytic -56.47718E-1 00E+0 -55.82209E+1 00E+0 00E+0
 
 Ni(cr)
-Ni = +1.000Ni+2     +2.000e-       
-      log_k       +8.02             
-      delta_h     -55.012   #kJ/mol 
+Ni = Ni+2 + 2 e-
+      log_k 8.02
+      delta_h -55.012 #kJ/mol
 #     Enthalpy of formation: +0.000    kJ/mol  05GAM/BUG
-      -analytic 	-16.17689E-1   00.00000E+0    28.73477E+2    00.00000E+0    00.00000E+0    
+      -analytic -16.17689E-1 00E+0 28.73477E+2 00E+0 00E+0
 
 Ni(IO3)2(beta)
-Ni(IO3)2 = +1.000Ni+2     +2.000IO3-     
-      log_k       -4.43             
-      delta_h     -7.300    #kJ/mol 05GAM/BUG
-#     Enthalpy of formation: -487.112  kJ/mol  
-      -analytic 	-57.08905E-1   00.00000E+0    38.13056E+1    00.00000E+0    00.00000E+0    
+Ni(IO3)2 = Ni+2 + 2 IO3-
+      log_k -4.43
+      delta_h -7.3 #kJ/mol 05GAM/BUG
+#     Enthalpy of formation: -487.112  kJ/mol
+      -analytic -57.08905E-1 00E+0 38.13056E+1 00E+0 00E+0
 
 Ni(IO3)2:2H2O(cr)
-Ni(IO3)2:2H2O = +1.000Ni+2     +2.000IO3-     +2.000H2O      
-      log_k       -5.14             
-      delta_h     +21.600   #kJ/mol 05GAM/BUG
-#     Enthalpy of formation: -1087.672 kJ/mol  
-      -analytic 	-13.55842E-1   00.00000E+0    -11.28247E+2   00.00000E+0    00.00000E+0    
+Ni(IO3)2:2H2O = Ni+2 + 2 IO3- + 2 H2O
+      log_k -5.14
+      delta_h 21.6 #kJ/mol 05GAM/BUG
+#     Enthalpy of formation: -1087.672 kJ/mol
+      -analytic -13.55842E-1 00E+0 -11.28247E+2 00E+0 00E+0
 
 Ni(OH)2(s)
-Ni(OH)2 = +1.000Ni+2     -2.000H+       +2.000H2O      
-      log_k       +11.03            
-      delta_h     -84.389   #kJ/mol 
-#     Enthalpy of formation: -542.282  kJ/mol  
-      -analytic 	-37.54318E-1   00.00000E+0    44.07944E+2    00.00000E+0    00.00000E+0    
+Ni(OH)2 = Ni+2 - 2 H+ + 2 H2O
+      log_k 11.03
+      delta_h -84.389 #kJ/mol
+#     Enthalpy of formation: -542.282  kJ/mol
+      -analytic -37.54318E-1 00E+0 44.07944E+2 00E+0 00E+0
 
 Ni(SeO3):2H2O(cr)
-Ni(SeO3):2H2O = +1.000Ni+2     +1.000SeO3-2   +2.000H2O      
-      log_k       -5.80             #05OLI/NOL
-      delta_h     -24.502   #kJ/mol 
+Ni(SeO3):2H2O = Ni+2 + SeO3-2 + 2 H2O
+      log_k -5.8 #05OLI/NOL
+      delta_h -24.502 #kJ/mol
 #     Enthalpy of formation: -1109.330 kJ/mol  05OLI/NOL
-      -analytic 	-10.09257E+0   00.00000E+0    12.79829E+2    00.00000E+0    00.00000E+0    
+      -analytic -10.09257E+0 00E+0 12.79829E+2 00E+0 00E+0
 
 Ni(SeO4):6H2O(s)
-Ni(SeO4):6H2O = +1.000Ni+2     +1.000SeO4-2   +6.000H2O      
-      log_k       -1.38             #05OLI/NOL
-      delta_h     -3.791    #kJ/mol 
-#     Enthalpy of formation: -2369.699 kJ/mol  
-      -analytic 	-20.44155E-1   00.00000E+0    19.80177E+1    00.00000E+0    00.00000E+0    
+Ni(SeO4):6H2O = Ni+2 + SeO4-2 + 6 H2O
+      log_k -1.38 #05OLI/NOL
+      delta_h -3.791 #kJ/mol
+#     Enthalpy of formation: -2369.699 kJ/mol
+      -analytic -20.44155E-1 00E+0 19.80177E+1 00E+0 00E+0
 
 Ni(SiO3)(s)
-Ni(SiO3) = +1.000Ni+2     -2.000H+       +1.000H4(SiO4) -1.000H2O      
-      log_k       -1.78             
-      -analytic 	-17.80000E-1   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+Ni(SiO3) = Ni+2 - 2 H+ + H4(SiO4) - H2O
+      log_k -1.78
+      -analytic -17.8E-1 00E+0 00E+0 00E+0 00E+0
 
 Ni(SO4)(cr)
-Ni(SO4) = +1.000Ni+2     +1.000SO4-2    
-      log_k       +4.75             
-      delta_h     -91.072   #kJ/mol 
+Ni(SO4) = Ni+2 + SO4-2
+      log_k 4.75
+      delta_h -91.072 #kJ/mol
 #     Enthalpy of formation: -873.280  kJ/mol  05GAM/BUG
-      -analytic 	-11.20513E+0   00.00000E+0    47.57022E+2    00.00000E+0    00.00000E+0    
+      -analytic -11.20513E+0 00E+0 47.57022E+2 00E+0 00E+0
 
 Ni(SO4):6H2O(s)
-Ni(SO4):6H2O = +1.000Ni+2     +1.000SO4-2    +6.000H2O      
-      log_k       -2.25             
-      delta_h     +4.485    #kJ/mol 
+Ni(SO4):6H2O = Ni+2 + SO4-2 + 6 H2O
+      log_k -2.25
+      delta_h 4.485 #kJ/mol
 #     Enthalpy of formation: -2683.817 kJ/mol  05GAM/BUG
-      -analytic 	-14.64262E-1   00.00000E+0    -23.42679E+1   00.00000E+0    00.00000E+0    
+      -analytic -14.64262E-1 00E+0 -23.42679E+1 00E+0 00E+0
 
 Ni(SO4):7H2O(s)
-Ni(SO4):7H2O = +1.000Ni+2     +1.000SO4-2    +7.000H2O      
-      log_k       -2.27             
-      delta_h     +12.167   #kJ/mol 05GAM/BUG
-#     Enthalpy of formation: -2977.329 kJ/mol  
-      -analytic 	-13.84331E-2   00.00000E+0    -63.55267E+1   00.00000E+0    00.00000E+0    
+Ni(SO4):7H2O = Ni+2 + SO4-2 + 7 H2O
+      log_k -2.27
+      delta_h 12.167 #kJ/mol 05GAM/BUG
+#     Enthalpy of formation: -2977.329 kJ/mol
+      -analytic -13.84331E-2 00E+0 -63.55267E+1 00E+0 00E+0
 
 Ni0.88Se(cr)
-Ni0.88Se = +0.880Ni+2     -1.000H+       -0.240e-       +1.000HSe-     
-      log_k       -12.76            
-      delta_h     +35.689   #kJ/mol 
+Ni0.88Se = 0.88 Ni+2 - H+ - 0.24 e- + HSe-
+      log_k -12.76
+      delta_h 35.689 #kJ/mol
 #     Enthalpy of formation: -69.800   kJ/mol  05OLI/NOL
-      -analytic 	-65.07556E-1   00.00000E+0    -18.64166E+2   00.00000E+0    00.00000E+0    
+      -analytic -65.07556E-1 00E+0 -18.64166E+2 00E+0 00E+0
 
 Ni11As8(cr)
-Ni11As8 = +11.000Ni+2    +64.000H+      +62.000e-      +8.000AsO4-3   -32.000H2O     
-      log_k       -457.93           
-      delta_h     +2179.308 #kJ/mol 
+Ni11As8 = 11 Ni+2 + 64 H+ + 62 e- + 8 AsO4-3 - 32 H2O
+      log_k -457.93
+      delta_h 2179.308 #kJ/mol
 #     Enthalpy of formation: -743.000  kJ/mol  05GAM/BUG
-      -analytic 	-76.13163E+0   00.00000E+0    -11.38332E+4   00.00000E+0    00.00000E+0    
+      -analytic -76.13163E+0 00E+0 -11.38332E+4 00E+0 00E+0
 
 Ni2(Pyrophos)(cr)
-Ni2(Pyrophos) = +2.000Ni+2     +1.000Pyrophos-4 
-      log_k       -9.82             
-      -analytic 	-98.20000E-1   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+Ni2(Pyrophos) = 2 Ni+2 + Pyrophos-4
+      log_k -9.82
+      -analytic -98.2E-1 00E+0 00E+0 00E+0 00E+0
 
 Ni3(AsO3)2(s)
-Ni3(AsO3)2 = +3.000Ni+2     +4.000H+       +4.000e-       +2.000AsO4-3   -2.000H2O      
-      log_k       -51.48            
-      -analytic 	-51.48000E+0   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+Ni3(AsO3)2 = 3 Ni+2 + 4 H+ + 4 e- + 2 AsO4-3 - 2 H2O
+      log_k -51.48
+      -analytic -51.48E+0 00E+0 00E+0 00E+0 00E+0
 
 Ni3(AsO4)2:8H2O(s)
-Ni3(AsO4)2:8H2O = +3.000Ni+2     +2.000AsO4-3   +8.000H2O      
-      log_k       -28.10            #05GAM/BUG
-      delta_h     -48.956   #kJ/mol 
+Ni3(AsO4)2:8H2O = 3 Ni+2 + 2 AsO4-3 + 8 H2O
+      log_k -28.1 #05GAM/BUG
+      delta_h -48.956 #kJ/mol
 #     Enthalpy of formation: -4179.000 kJ/mol  05GAM/BUG
-      -analytic 	-36.67672E+0   00.00000E+0    25.57150E+2    00.00000E+0    00.00000E+0    
+      -analytic -36.67672E+0 00E+0 25.5715E+2 00E+0 00E+0
 
 Ni3(PO4)2(cr)
-Ni3(PO4)2 = +3.000Ni+2     -4.000H+       +2.000H2(PO4)- 
-      log_k       +10.25            
-      delta_h     -188.236  #kJ/mol 
+Ni3(PO4)2 = 3 Ni+2 - 4 H+ + 2 H2(PO4)-
+      log_k 10.25
+      delta_h -188.236 #kJ/mol
 #     Enthalpy of formation: -2582.000 kJ/mol  89BAE/McK
-      -analytic 	-22.72753E+0   00.00000E+0    98.32251E+2    00.00000E+0    00.00000E+0    
+      -analytic -22.72753E+0 00E+0 98.32251E+2 00E+0 00E+0
 
 Ni3O4(s)
-Ni3O4 = +3.000Ni+2     -8.000H+       -2.000e-       +4.000H2O      
-      log_k       +65.50            
-      delta_h     -489.045  #kJ/mol 
-#     Enthalpy of formation: -819.308  kJ/mol  
-      -analytic 	-20.17701E+0   00.00000E+0    25.54460E+3    00.00000E+0    00.00000E+0    
+Ni3O4 = 3 Ni+2 - 8 H+ - 2 e- + 4 H2O
+      log_k 65.5
+      delta_h -489.045 #kJ/mol
+#     Enthalpy of formation: -819.308  kJ/mol
+      -analytic -20.17701E+0 00E+0 25.5446E+3 00E+0 00E+0
 
 Ni5As2(cr)
-Ni5As2 = +5.000Ni+2     +16.000H+      +20.000e-      +2.000AsO4-3   -8.000H2O      
-      log_k       -106.73           
-      delta_h     +479.960  #kJ/mol 
+Ni5As2 = 5 Ni+2 + 16 H+ + 20 e- + 2 AsO4-3 - 8 H2O
+      log_k -106.73
+      delta_h 479.96 #kJ/mol
 #     Enthalpy of formation: -244.660  kJ/mol  05GAM/BUG
-      -analytic 	-22.64462E+0   00.00000E+0    -25.07006E+3   00.00000E+0    00.00000E+0    
+      -analytic -22.64462E+0 00E+0 -25.07006E+3 00E+0 00E+0
 
 NiAs(cr)
-NiAs = +1.000Ni+2     +8.000H+       +7.000e-       +1.000AsO4-3   -4.000H2O      
-      log_k       -56.24            
-      delta_h     +270.988  #kJ/mol 
+NiAs = Ni+2 + 8 H+ + 7 e- + AsO4-3 - 4 H2O
+      log_k -56.24
+      delta_h 270.988 #kJ/mol
 #     Enthalpy of formation: -70.820   kJ/mol  05GAM/BUG
-      -analytic 	-87.64940E-1   00.00000E+0    -14.15469E+3   00.00000E+0    00.00000E+0    
+      -analytic -87.6494E-1 00E+0 -14.15469E+3 00E+0 00E+0
 
 NiBr2(s)
-NiBr2 = +1.000Ni+2     +2.000Br-      
-      log_k       +10.17            
-      delta_h     -84.332   #kJ/mol 
+NiBr2 = Ni+2 + 2 Br-
+      log_k 10.17
+      delta_h -84.332 #kJ/mol
 #     Enthalpy of formation: -213.500  kJ/mol  05GAM/BUG
-      -analytic 	-46.04332E-1   00.00000E+0    44.04967E+2    00.00000E+0    00.00000E+0    
+      -analytic -46.04332E-1 00E+0 44.04967E+2 00E+0 00E+0
 
 NiCl2(s)
-NiCl2 = +1.000Ni+2     +2.000Cl-      
-      log_k       +8.67             
-      delta_h     -84.272   #kJ/mol 
+NiCl2 = Ni+2 + 2 Cl-
+      log_k 8.67
+      delta_h -84.272 #kJ/mol
 #     Enthalpy of formation: -304.900  kJ/mol  05GAM/BUG
-      -analytic 	-60.93821E-1   00.00000E+0    44.01833E+2    00.00000E+0    00.00000E+0    
+      -analytic -60.93821E-1 00E+0 44.01833E+2 00E+0 00E+0
 
 NiCl2:2H2O(s)
-NiCl2:2H2O = +1.000Ni+2     +2.000Cl-      +2.000H2O      
-      log_k       +4.92             
-      delta_h     -47.458   #kJ/mol 
-#     Enthalpy of formation: -913.372  kJ/mol  
-      -analytic 	-33.94285E-1   00.00000E+0    24.78904E+2    00.00000E+0    00.00000E+0    
+NiCl2:2H2O = Ni+2 + 2 Cl- + 2 H2O
+      log_k 4.92
+      delta_h -47.458 #kJ/mol
+#     Enthalpy of formation: -913.372  kJ/mol
+      -analytic -33.94285E-1 00E+0 24.78904E+2 00E+0 00E+0
 
 NiCl2:4H2O(s)
-NiCl2:4H2O = +1.000Ni+2     +2.000Cl-      +4.000H2O      
-      log_k       +3.82             
-      delta_h     -18.444   #kJ/mol 05GAM/BUG
-#     Enthalpy of formation: -1514.048 kJ/mol  
-      -analytic 	58.87499E-2    00.00000E+0    96.33972E+1    00.00000E+0    00.00000E+0    
+NiCl2:4H2O = Ni+2 + 2 Cl- + 4 H2O
+      log_k 3.82
+      delta_h -18.444 #kJ/mol 05GAM/BUG
+#     Enthalpy of formation: -1514.048 kJ/mol
+      -analytic 58.87499E-2 00E+0 96.33972E+1 00E+0 00E+0
 
 NiCl2:6H2O(s)
-NiCl2:6H2O = +1.000Ni+2     +2.000Cl-      +6.000H2O      
-      log_k       +3.04             
-      delta_h     +0.548    #kJ/mol 
+NiCl2:6H2O = Ni+2 + 2 Cl- + 6 H2O
+      log_k 3.04
+      delta_h 0.548 #kJ/mol
 #     Enthalpy of formation: -2104.700 kJ/mol  05GAM/BUG
-      -analytic 	31.36005E-1    00.00000E+0    -28.62403E+0   00.00000E+0    00.00000E+0    
+      -analytic 31.36005E-1 00E+0 -28.62403E+0 00E+0 00E+0
 
 NiF2(s)
-NiF2 = +1.000Ni+2     +2.000F-       
-      log_k       -0.18             
-      delta_h     -68.412   #kJ/mol 
+NiF2 = Ni+2 + 2 F-
+      log_k -0.18
+      delta_h -68.412 #kJ/mol
 #     Enthalpy of formation: -657.300  kJ/mol  05GAM/BUG
-      -analytic 	-12.16527E+0   00.00000E+0    35.73408E+2    00.00000E+0    00.00000E+0    
+      -analytic -12.16527E+0 00E+0 35.73408E+2 00E+0 00E+0
 
 NiI2(s)
-NiI2 = +1.000Ni+2     +2.000I-       
-      log_k       +9.61             
-      delta_h     -72.152   #kJ/mol 
+NiI2 = Ni+2 + 2 I-
+      log_k 9.61
+      delta_h -72.152 #kJ/mol
 #     Enthalpy of formation: -96.420   kJ/mol  05GAM/BUG
-      -analytic 	-30.30488E-1   00.00000E+0    37.68761E+2    00.00000E+0    00.00000E+0    
+      -analytic -30.30488E-1 00E+0 37.68761E+2 00E+0 00E+0
 
 NiSe2(cr)
-NiSe2 = +1.000Ni+2     -2.000H+       -2.000e-       +2.000HSe-     
-      log_k       -26.90            
-      delta_h     +89.088   #kJ/mol 
+NiSe2 = Ni+2 - 2 H+ - 2 e- + 2 HSe-
+      log_k -26.9
+      delta_h 89.088 #kJ/mol
 #     Enthalpy of formation: -115.500  kJ/mol  05OLI/NOL
-      -analytic 	-11.29245E+0   00.00000E+0    -46.53390E+2   00.00000E+0    00.00000E+0    
+      -analytic -11.29245E+0 00E+0 -46.5339E+2 00E+0 00E+0
 
 Nontronite_Nau-2
-Ca0.247K0.02(Si3.458Al0.542)(Fe1.688Al0.276Mg0.068)O10(OH)2 = +0.247Ca+2     +0.068Mg+2     +0.020K+       +1.688Fe+3     +0.818Al+3     -8.168H+       +3.458H4(SiO4) -1.832H2O      
-      log_k       +1.30             
-      delta_h     -189.304  #kJ/mol 
+Ca0.247K0.02(Si3.458Al0.542)(Fe1.688Al0.276Mg0.068)O10(OH)2 = 0.247 Ca+2 + 0.068 Mg+2 + 0.02 K+ + 1.688 Fe+3 + 0.818 Al+3 - 8.168 H+ + 3.458 H4(SiO4) - 1.832 H2O
+      log_k 1.3
+      delta_h -189.304 #kJ/mol
 #     Enthalpy of formation: -5035.690 kJ/mol  13GAI/BLA
-      -analytic 	-31.86464E+0   00.00000E+0    98.88037E+2    00.00000E+0    00.00000E+0    
-      -Vm       136.380
+      -analytic -31.86464E+0 00E+0 98.88037E+2 00E+0 00E+0
+      -Vm 136.38
 
 Nontronite-Ca
-Ca0.17Fe1.67Al0.67Si3.66O10(OH)2 = +0.170Ca+2     +1.670Fe+3     +0.670Al+3     -7.360H+       +3.660H4(SiO4) -2.640H2O      
-      log_k       -2.86             
-      delta_h     -147.690  #kJ/mol 
+Ca0.17Fe1.67Al0.67Si3.66O10(OH)2 = 0.17 Ca+2 + 1.67 Fe+3 + 0.67 Al+3 - 7.36 H+ + 3.66 H4(SiO4) - 2.64 H2O
+      log_k -2.86
+      delta_h -147.69 #kJ/mol
 #     Enthalpy of formation: -4982.320 kJ/mol  15BLA/VIE
-      -analytic 	-28.73418E+0   00.00000E+0    77.14386E+2    00.00000E+0    00.00000E+0    
-      -Vm       133.740
+      -analytic -28.73418E+0 00E+0 77.14386E+2 00E+0 00E+0
+      -Vm 133.74
 
 Nontronite-K
-K0.34Fe1.67Al0.67Si3.66O10(OH)2 = +0.340K+       +1.670Fe+3     +0.670Al+3     -7.360H+       +3.660H4(SiO4) -2.640H2O      
-      log_k       -4.03             
-      delta_h     -129.158  #kJ/mol 
+K0.34Fe1.67Al0.67Si3.66O10(OH)2 = 0.34 K+ + 1.67 Fe+3 + 0.67 Al+3 - 7.36 H+ + 3.66 H4(SiO4) - 2.64 H2O
+      log_k -4.03
+      delta_h -129.158 #kJ/mol
 #     Enthalpy of formation: -4994.270 kJ/mol  15BLA/VIE
-      -analytic 	-26.65751E+0   00.00000E+0    67.46392E+2    00.00000E+0    00.00000E+0    
-      -Vm       132.850
+      -analytic -26.65751E+0 00E+0 67.46392E+2 00E+0 00E+0
+      -Vm 132.85
 
 Nontronite-Mg
-Mg0.17Fe1.67Al0.67Si3.66O10(OH)2 = +0.170Mg+2     +1.670Fe+3     +0.670Al+3     -7.360H+       +3.660H4(SiO4) -2.640H2O      
-      log_k       -3.41             
-      delta_h     -148.870  #kJ/mol 
+Mg0.17Fe1.67Al0.67Si3.66O10(OH)2 = 0.17 Mg+2 + 1.67 Fe+3 + 0.67 Al+3 - 7.36 H+ + 3.66 H4(SiO4) - 2.64 H2O
+      log_k -3.41
+      delta_h -148.87 #kJ/mol
 #     Enthalpy of formation: -4968.220 kJ/mol  15BLA/VIE
-      -analytic 	-29.49090E+0   00.00000E+0    77.76022E+2    00.00000E+0    00.00000E+0    
-      -Vm       129.740
+      -analytic -29.4909E+0 00E+0 77.76022E+2 00E+0 00E+0
+      -Vm 129.74
 
 Nontronite-Na
-Na0.34Fe1.67Al0.67Si3.66O10(OH)2 = +0.340Na+      +1.670Fe+3     +0.670Al+3     -7.360H+       +3.660H4(SiO4) -2.640H2O      
-      log_k       -3.53             
-      delta_h     -137.776  #kJ/mol 
+Na0.34Fe1.67Al0.67Si3.66O10(OH)2 = 0.34 Na+ + 1.67 Fe+3 + 0.67 Al+3 - 7.36 H+ + 3.66 H4(SiO4) - 2.64 H2O
+      log_k -3.53
+      delta_h -137.776 #kJ/mol
 #     Enthalpy of formation: -4981.640 kJ/mol  15BLA/VIE
-      -analytic 	-27.66732E+0   00.00000E+0    71.96542E+2    00.00000E+0    00.00000E+0    
-      -Vm       132.120
+      -analytic -27.66732E+0 00E+0 71.96542E+2 00E+0 00E+0
+      -Vm 132.12
 
 Np(cr)
-Np = +1.000Np+3     +3.000e-       
-      log_k       +89.85            
-      delta_h     -527.184  #kJ/mol 
+Np = Np+3 + 3 e-
+      log_k 89.85
+      delta_h -527.184 #kJ/mol
 #     Enthalpy of formation: +0.000    kJ/mol  01LEM/FUG
-      -analytic 	-25.08672E-1   00.00000E+0    27.53674E+3    00.00000E+0    00.00000E+0    
+      -analytic -25.08672E-1 00E+0 27.53674E+3 00E+0 00E+0
 
 Np(HPO4)2(s)
-Np(HPO4)2 = +1.000Np+4     -2.000H+       +2.000H2(PO4)- 
-      log_k       -16.06            #Estimated by correlation with An(III) in function of ionic radii
-      -analytic 	-16.06000E+0   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+Np(HPO4)2 = Np+4 - 2 H+ + 2 H2(PO4)-
+      log_k -16.06 #Estimated by correlation with An(III) in function of ionic radii
+      -analytic -16.06E+0 00E+0 00E+0 00E+0 00E+0
 
 Np(OH)3(s)
-Np(OH)3 = +1.000Np+3     -3.000H+       +3.000H2O      
-      log_k       +18.00            #80ALL/KIP
-      -analytic 	18.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+Np(OH)3 = Np+3 - 3 H+ + 3 H2O
+      log_k 18 #80ALL/KIP
+      -analytic 18E+0 00E+0 00E+0 00E+0 00E+0
 
 Np2O5(cr)
-Np2O5 = +2.000NpO2+    -2.000H+       +1.000H2O      
-      log_k       +3.07             
-      delta_h     -79.492   #kJ/mol 
+Np2O5 = 2 NpO2+ - 2 H+ + H2O
+      log_k 3.07
+      delta_h -79.492 #kJ/mol
 #     Enthalpy of formation: -2162.700 kJ/mol  01LEM/FUG
-      -analytic 	-10.85640E+0   00.00000E+0    41.52156E+2    00.00000E+0    00.00000E+0    
+      -analytic -10.8564E+0 00E+0 41.52156E+2 00E+0 00E+0
 
 NpCO3OH(s)
-Np(CO3)(OH) = +1.000Np+3     -1.000H+       +1.000CO3-2    +1.000H2O      
-      log_k       -6.35             #Estimated using the data for AmCO3OH(s) and the trend versus r identified for AnCO3OH·0.5H2O(s)(orthorhombic).
-      -analytic 	-63.50000E-1   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+Np(CO3)(OH) = Np+3 - H+ + CO3-2 + H2O
+      log_k -6.35 #Estimated using the data for AmCO3OH(s) and the trend versus r identified for AnCO3OH·0.5H2O(s)(orthorhombic).
+      -analytic -63.5E-1 00E+0 00E+0 00E+0 00E+0
 
 NpO2(cr)
-NpO2 = +1.000Np+4     -4.000H+       +2.000H2O      
-      log_k       -9.75             
-      delta_h     -53.682   #kJ/mol 
+NpO2 = Np+4 - 4 H+ + 2 H2O
+      log_k -9.75
+      delta_h -53.682 #kJ/mol
 #     Enthalpy of formation: -1074.000 kJ/mol  01LEM/FUG
-      -analytic 	-19.15468E+0   00.00000E+0    28.04006E+2    00.00000E+0    00.00000E+0    
+      -analytic -19.15468E+0 00E+0 28.04006E+2 00E+0 00E+0
 
 NpO2(OH)2:H2O(cr)
-NpO2(OH)2:H2O = +1.000NpO2+2   -2.000H+       +3.000H2O      
-      log_k       +5.47             #20GRE/GAO
-      -analytic 	54.70000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+NpO2(OH)2:H2O = NpO2+2 - 2 H+ + 3 H2O
+      log_k 5.47 #20GRE/GAO
+      -analytic 54.7E-1 00E+0 00E+0 00E+0 00E+0
 
 NpO2:2H2O(am)
-NpO2:2H2O = +1.000Np+4     -4.000H+       +4.000H2O      
-      log_k       -0.70             #03GUI/FAN
-      delta_h     -81.154   #kJ/mol 
-#     Enthalpy of formation: -1618.186 kJ/mol  
-      -analytic 	-14.91757E+0   00.00000E+0    42.38969E+2    00.00000E+0    00.00000E+0    
+NpO2:2H2O = Np+4 - 4 H+ + 4 H2O
+      log_k -0.7 #03GUI/FAN
+      delta_h -81.154 #kJ/mol
+#     Enthalpy of formation: -1618.186 kJ/mol
+      -analytic -14.91757E+0 00E+0 42.38969E+2 00E+0 00E+0
 
 NpO2CO3(cr)
-NpO2CO3 = +1.000NpO2+2   +1.000CO3-2    
-      log_k       -14.83            #20GRE/GAO
-      -analytic 	-14.83000E+0   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+NpO2CO3 = NpO2+2 + CO3-2
+      log_k -14.83 #20GRE/GAO
+      -analytic -14.83E+0 00E+0 00E+0 00E+0 00E+0
 
 NpO2OH(am)
-NpO2OH = +1.000NpO2+    -1.000H+       +1.000H2O      
-      log_k       +5.30             #01LEM/FUG
-      delta_h     -41.111   #kJ/mol 
+NpO2OH = NpO2+ - H+ + H2O
+      log_k 5.3 #01LEM/FUG
+      delta_h -41.111 #kJ/mol
 #     Enthalpy of formation: -1222.900 kJ/mol  01LEM/FUG
-      -analytic 	-19.02338E-1   00.00000E+0    21.47377E+2    00.00000E+0    00.00000E+0    
+      -analytic -19.02338E-1 00E+0 21.47377E+2 00E+0 00E+0
 
 Okenite
-CaSi2O5:2H2O = +1.000Ca+2     -2.000H+       +2.000H4(SiO4) -1.000H2O      
-      log_k       +9.18             
-      delta_h     -44.388   #kJ/mol 
+CaSi2O5:2H2O = Ca+2 - 2 H+ + 2 H4(SiO4) - H2O
+      log_k 9.18
+      delta_h -44.388 #kJ/mol
 #     Enthalpy of formation: -3135.170 kJ/mol  10BLA/BOU1
-      -analytic 	14.03556E-1    00.00000E+0    23.18547E+2    00.00000E+0    00.00000E+0    
-      -Vm       94.770
+      -analytic 14.03556E-1 00E+0 23.18547E+2 00E+0 00E+0
+      -Vm 94.77
 
 Olivine
-Ni2(SiO4)  = +2.000Ni+2     -4.000H+       +1.000H4(SiO4) 
-      log_k       +19.68            
-      delta_h     -175.218  #kJ/mol 
+Ni2(SiO4) = 2 Ni+2 - 4 H+ + H4(SiO4)
+      log_k 19.68
+      delta_h -175.218 #kJ/mol
 #     Enthalpy of formation: -1396.000 kJ/mol  05GAM/BUG
-      -analytic 	-11.01688E+0   00.00000E+0    91.52274E+2    00.00000E+0    00.00000E+0    
+      -analytic -11.01688E+0 00E+0 91.52274E+2 00E+0 00E+0
 
 Orpiment
-As2S3 = +13.000H+      +4.000e-       +3.000HS-      +2.000AsO4-3   -8.000H2O      
-      log_k       -127.46           
-      delta_h     +552.680  #kJ/mol 
-#     Enthalpy of formation: -91.223   kJ/mol  
-      -analytic 	-30.63462E+0   00.00000E+0    -28.86849E+3   00.00000E+0    00.00000E+0    
+As2S3 = 13 H+ + 4 e- + 3 HS- + 2 AsO4-3 - 8 H2O
+      log_k -127.46
+      delta_h 552.68 #kJ/mol
+#     Enthalpy of formation: -91.223   kJ/mol
+      -analytic -30.63462E+0 00E+0 -28.86849E+3 00E+0 00E+0
 
 P(cr)
-P = +6.000H+       +5.000e-       +1.000H2(PO4)- -4.000H2O      
-      log_k       +33.04            
-      delta_h     -159.280  #kJ/mol 
+P = 6 H+ + 5 e- + H2(PO4)- - 4 H2O
+      log_k 33.04
+      delta_h -159.28 #kJ/mol
 #     Enthalpy of formation: +0.000    kJ/mol  89COX/WAG
-      -analytic 	51.35342E-1    00.00000E+0    83.19774E+2    00.00000E+0    00.00000E+0    
+      -analytic 51.35342E-1 00E+0 83.19774E+2 00E+0 00E+0
 
 Pa(cr)
-Pa = +4.000e-       +1.000Pa+4     
-      log_k       +98.75            
-      delta_h     -620.000  #kJ/mol 
+Pa = 4 e- + Pa+4
+      log_k 98.75
+      delta_h -620 #kJ/mol
 #     Enthalpy of formation: +0.000    kJ/mol  85BAR/PAR
-      -analytic 	-98.69337E-1   00.00000E+0    32.38486E+3    00.00000E+0    00.00000E+0    
+      -analytic -98.69337E-1 00E+0 32.38486E+3 00E+0 00E+0
 
 Pa2O5(s)
-Pa2O5 = -2.000H+       +2.000PaO2+    +1.000H2O      
-      log_k       -4.00             #76BAE/MES; Uncertainty to include available data.
-      -analytic 	-40.00000E-1   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+Pa2O5 = -2 H+ + 2 PaO2+ + H2O
+      log_k -4 #76BAE/MES; Uncertainty to include available data.
+      -analytic -40E-1 00E+0 00E+0 00E+0 00E+0
 
 PaO2(s)
-PaO2 = -4.000H+       +1.000Pa+4     +2.000H2O      
-      log_k       +0.60             #76BAE/MES
-      -analytic 	60.00000E-2    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+PaO2 = -4 H+ + Pa+4 + 2 H2O
+      log_k 0.6 #76BAE/MES
+      -analytic 60E-2 00E+0 00E+0 00E+0 00E+0
 
 Paragonite
-NaAl3Si3O10(OH)2 = +1.000Na+      +3.000Al+3     -10.000H+      +3.000H4(SiO4) 
-      log_k       +16.79            
-      delta_h     -301.622  #kJ/mol 
+NaAl3Si3O10(OH)2 = Na+ + 3 Al+3 - 10 H+ + 3 H4(SiO4)
+      log_k 16.79
+      delta_h -301.622 #kJ/mol
 #     Enthalpy of formation: -5937.500 kJ/mol  96ROU/HOV
-      -analytic 	-36.05191E+0   00.00000E+0    15.75481E+3    00.00000E+0    00.00000E+0    
-      -Vm       132.100
+      -analytic -36.05191E+0 00E+0 15.75481E+3 00E+0 00E+0
+      -Vm 132.1
 
 Paralaurionite
-PbCl(OH) = +1.000Pb+2     -1.000H+       +1.000Cl-      +1.000H2O      
-      log_k       +0.62             #99LOT/OCH
-      -analytic 	62.00000E-2    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+PbCl(OH) = Pb+2 - H+ + Cl- + H2O
+      log_k 0.62 #99LOT/OCH
+      -analytic 62E-2 00E+0 00E+0 00E+0 00E+0
 
 Pb(cr)
-Pb = +1.000Pb+2     +2.000e-       
-      log_k       +4.25             
-      delta_h     +0.920    #kJ/mol 
+Pb = Pb+2 + 2 e-
+      log_k 4.25
+      delta_h 0.92 #kJ/mol
 #     Enthalpy of formation: +0.000    kJ/mol  89COX/WAG
-      -analytic 	44.11177E-1    00.00000E+0    -48.05495E+0   00.00000E+0    00.00000E+0    
+      -analytic 44.11177E-1 00E+0 -48.05495E+0 00E+0 00E+0
 
 Pb(H2PO4)2(cr)
-Pb(H2PO4)2 = +1.000Pb+2     +2.000H2(PO4)- 
-      log_k       -9.84             #74NRI
-      -analytic 	-98.40000E-1   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+Pb(H2PO4)2 = Pb+2 + 2 H2(PO4)-
+      log_k -9.84 #74NRI
+      -analytic -98.4E-1 00E+0 00E+0 00E+0 00E+0
 
 Pb(HPO4)(s)
-Pb(HPO4) = +1.000Pb+2     -1.000H+       +1.000H2(PO4)- 
-      log_k       -4.25             #74NRI
-      delta_h     +16.436   #kJ/mol 
-#     Enthalpy of formation: -1318.115 kJ/mol  
-      -analytic 	-13.70536E-1   00.00000E+0    -85.85121E+1   00.00000E+0    00.00000E+0    
+Pb(HPO4) = Pb+2 - H+ + H2(PO4)-
+      log_k -4.25 #74NRI
+      delta_h 16.436 #kJ/mol
+#     Enthalpy of formation: -1318.115 kJ/mol
+      -analytic -13.70536E-1 00E+0 -85.85121E+1 00E+0 00E+0
 
 Pb(OH)2(s)
-Pb(OH)2 = +1.000Pb+2     -2.000H+       +2.000H2O      
-      log_k       +13.51            
-      delta_h     -56.140   #kJ/mol 
+Pb(OH)2 = Pb+2 - 2 H+ + 2 H2O
+      log_k 13.51
+      delta_h -56.14 #kJ/mol
 #     Enthalpy of formation: -514.600  kJ/mol  52LAT; Uncertainty to cover available data.
-      -analytic 	36.74694E-1    00.00000E+0    29.32396E+2    00.00000E+0    00.00000E+0    
+      -analytic 36.74694E-1 00E+0 29.32396E+2 00E+0 00E+0
 
 Pb(Ox)(cr)
-Pb(Ox) = +1.000Pb+2     +1.000Ox-2     
-      log_k       -11.13            #13XIO/KIR
-      -analytic 	-11.13000E+0   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+Pb(Ox) = Pb+2 + Ox-2
+      log_k -11.13 #13XIO/KIR
+      -analytic -11.13E+0 00E+0 00E+0 00E+0 00E+0
 
 Pb(SeO3)(s)
-Pb(SeO3) = +1.000Pb+2     +1.000SeO3-2   
-      log_k       -12.50            #05OLI/NOL
-      delta_h     +25.840   #kJ/mol 
+Pb(SeO3) = Pb+2 + SeO3-2
+      log_k -12.5 #05OLI/NOL
+      delta_h 25.84 #kJ/mol
 #     Enthalpy of formation: -532.080  kJ/mol  05OLI/NOL
-      -analytic 	-79.73026E-1   00.00000E+0    -13.49717E+2   00.00000E+0    00.00000E+0    
+      -analytic -79.73026E-1 00E+0 -13.49717E+2 00E+0 00E+0
 
 Pb(SeO4)(s)
-Pb(SeO4) = +1.000Pb+2     +1.000SeO4-2   
-      log_k       -6.90             #05OLI/NOL
-      delta_h     +4.720    #kJ/mol 05OLI/NOL
-#     Enthalpy of formation: -607.300  kJ/mol  
-      -analytic 	-60.73091E-1   00.00000E+0    -24.65428E+1   00.00000E+0    00.00000E+0    
+Pb(SeO4) = Pb+2 + SeO4-2
+      log_k -6.9 #05OLI/NOL
+      delta_h 4.72 #kJ/mol 05OLI/NOL
+#     Enthalpy of formation: -607.300  kJ/mol
+      -analytic -60.73091E-1 00E+0 -24.65428E+1 00E+0 00E+0
 
 Pb2(SiO4)(s)
-Pb2(SiO4) = +2.000Pb+2     -4.000H+       +1.000H4(SiO4) 
-      log_k       +15.89            
-      delta_h     -81.474   #kJ/mol 
+Pb2(SiO4) = 2 Pb+2 - 4 H+ + H4(SiO4)
+      log_k 15.89
+      delta_h -81.474 #kJ/mol
 #     Enthalpy of formation: -1377.880 kJ/mol  98CHA
-      -analytic 	16.16368E-1    00.00000E+0    42.55683E+2    00.00000E+0    00.00000E+0    
+      -analytic 16.16368E-1 00E+0 42.55683E+2 00E+0 00E+0
 
 Pb3(AsO4)2(s)
-Pb3(AsO4)2 = +3.000Pb+2     +2.000AsO4-3   
-      log_k       -35.40            #74NAU/RYZ
-      -analytic 	-35.40000E+0   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+Pb3(AsO4)2 = 3 Pb+2 + 2 AsO4-3
+      log_k -35.4 #74NAU/RYZ
+      -analytic -35.4E+0 00E+0 00E+0 00E+0 00E+0
 
 Pb3(PO4)2(s)
-Pb3(PO4)2 = +3.000Pb+2     -4.000H+       +2.000H2(PO4)- 
-      log_k       -5.26             #74NRI
-      delta_h     -3.548    #kJ/mol 
-#     Enthalpy of formation: -2598.892 kJ/mol  
-      -analytic 	-58.81583E-1   00.00000E+0    18.53249E+1    00.00000E+0    00.00000E+0    
+Pb3(PO4)2 = 3 Pb+2 - 4 H+ + 2 H2(PO4)-
+      log_k -5.26 #74NRI
+      delta_h -3.548 #kJ/mol
+#     Enthalpy of formation: -2598.892 kJ/mol
+      -analytic -58.81583E-1 00E+0 18.53249E+1 00E+0 00E+0
 
 Pb4O(PO4)2(cr)
-Pb4O(PO4)2 = +4.000Pb+2     -6.000H+       +2.000H2(PO4)- +1.000H2O      
-      log_k       +2.24             #74NRI
-      -analytic 	22.40000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+Pb4O(PO4)2 = 4 Pb+2 - 6 H+ + 2 H2(PO4)- + H2O
+      log_k 2.24 #74NRI
+      -analytic 22.4E-1 00E+0 00E+0 00E+0 00E+0
 
 PbB2O4(s)
-PbB2O4 = +1.000Pb+2     +2.000B(OH)4-  -4.000H2O      
-      log_k       -10.87            #91BAL/NOR
-      delta_h     +2.761    #kJ/mol 91BAL/NOR
-#     Enthalpy of formation: -1548.753 kJ/mol  
-      -analytic 	-10.38629E+0   00.00000E+0    -14.42171E+1   00.00000E+0    00.00000E+0    
+PbB2O4 = Pb+2 + 2 B(OH)4- - 4 H2O
+      log_k -10.87 #91BAL/NOR
+      delta_h 2.761 #kJ/mol 91BAL/NOR
+#     Enthalpy of formation: -1548.753 kJ/mol
+      -analytic -10.38629E+0 00E+0 -14.42171E+1 00E+0 00E+0
 
 PbF2(s)
-PbF2 = +1.000Pb+2     +2.000F-       
-      log_k       -7.52             #99LOT/OCH
-      delta_h     +6.530    #kJ/mol 
-#     Enthalpy of formation: -676.309  kJ/mol  
-      -analytic 	-63.75993E-1   00.00000E+0    -34.10857E+1   00.00000E+0    00.00000E+0    
+PbF2 = Pb+2 + 2 F-
+      log_k -7.52 #99LOT/OCH
+      delta_h 6.53 #kJ/mol
+#     Enthalpy of formation: -676.309  kJ/mol
+      -analytic -63.75993E-1 00E+0 -34.10857E+1 00E+0 00E+0
 
 PbI2(cr)
-PbI2 = +1.000Pb+2     +2.000I-       
-      log_k       -8.05             
-      delta_h     +62.816   #kJ/mol 
-#     Enthalpy of formation: -175.456  kJ/mol  
-      -analytic 	29.54891E-1    00.00000E+0    -32.81108E+2   00.00000E+0    00.00000E+0    
+PbI2 = Pb+2 + 2 I-
+      log_k -8.05
+      delta_h 62.816 #kJ/mol
+#     Enthalpy of formation: -175.456  kJ/mol
+      -analytic 29.54891E-1 00E+0 -32.81108E+2 00E+0 00E+0
 
 PbMoO4(s)
-PbMoO4 = +1.000Pb+2     +1.000MoO4-2   
-      log_k       -15.80            
-      delta_h     +55.795   #kJ/mol 
-#     Enthalpy of formation: -1051.875 kJ/mol  
-      -analytic 	-60.25136E-1   00.00000E+0    -29.14376E+2   00.00000E+0    00.00000E+0    
+PbMoO4 = Pb+2 + MoO4-2
+      log_k -15.8
+      delta_h 55.795 #kJ/mol
+#     Enthalpy of formation: -1051.875 kJ/mol
+      -analytic -60.25136E-1 00E+0 -29.14376E+2 00E+0 00E+0
 
 PbSiO3(Glass)
-PbSiO3 = +1.000Pb+2     -2.000H+       +1.000H4(SiO4) -1.000H2O      
-      log_k       +6.60             
-      delta_h     -36.814   #kJ/mol 
+PbSiO3 = Pb+2 - 2 H+ + H4(SiO4) - H2O
+      log_k 6.6
+      delta_h -36.814 #kJ/mol
 #     Enthalpy of formation: -1137.630 kJ/mol  74NAU/RYZ
-      -analytic 	15.04641E-2    00.00000E+0    19.22929E+2    00.00000E+0    00.00000E+0    
+      -analytic 15.04641E-2 00E+0 19.22929E+2 00E+0 00E+0
 
 Pd(cr)
-Pd = +1.000Pd+2     +2.000e-       
-      log_k       -33.03            
-      delta_h     +189.889  #kJ/mol 
+Pd = Pd+2 + 2 e-
+      log_k -33.03
+      delta_h 189.889 #kJ/mol
 #     Enthalpy of formation: +0.000    kJ/mol  79ROB/HEM in 98SAS/SHO
-      -analytic 	23.71248E-2    00.00000E+0    -99.18593E+2   00.00000E+0    00.00000E+0    
+      -analytic 23.71248E-2 00E+0 -99.18593E+2 00E+0 00E+0
 
 Pd(OH)2(am)
-Pd(OH)2 = -2.000H+       +1.000Pd+2     +2.000H2O      
-      log_k       -3.58             #12RAI/YUI
-      delta_h     +13.229   #kJ/mol 
+Pd(OH)2 = -2 H+ + Pd+2 + 2 H2O
+      log_k -3.58 #12RAI/YUI
+      delta_h 13.229 #kJ/mol
 #     Enthalpy of formation: -395.000  kJ/mol  82WAG/EVA
-      -analytic 	-12.62379E-1   00.00000E+0    -69.09988E+1   00.00000E+0    00.00000E+0    
+      -analytic -12.62379E-1 00E+0 -69.09988E+1 00E+0 00E+0
 
 PdBr2(cr)
-PdBr2 = +1.000Pd+2     +2.000Br-      
-      log_k       -13.31            #89BAE/McK
-      delta_h     +51.269   #kJ/mol 
+PdBr2 = Pd+2 + 2 Br-
+      log_k -13.31 #89BAE/McK
+      delta_h 51.269 #kJ/mol
 #     Enthalpy of formation: -104.200  kJ/mol  89BAE/McK
-      -analytic 	-43.28057E-1   00.00000E+0    -26.77966E+2   00.00000E+0    00.00000E+0    
+      -analytic -43.28057E-1 00E+0 -26.77966E+2 00E+0 00E+0
 
 PdCl2(cr)
-PdCl2 = +1.000Pd+2     +2.000Cl-      
-      log_k       -9.20             
-      delta_h     +54.429   #kJ/mol 
+PdCl2 = Pd+2 + 2 Cl-
+      log_k -9.2
+      delta_h 54.429 #kJ/mol
 #     Enthalpy of formation: -198.700  kJ/mol  82WAG/EVA
-      -analytic 	33.55515E-2    00.00000E+0    -28.43025E+2   00.00000E+0    00.00000E+0    
+      -analytic 33.55515E-2 00E+0 -28.43025E+2 00E+0 00E+0
 
 PdI2(cr)
-PdI2 = +1.000Pd+2     +2.000I-       
-      log_k       -25.87            
-      delta_h     +139.929  #kJ/mol 
+PdI2 = Pd+2 + 2 I-
+      log_k -25.87
+      delta_h 139.929 #kJ/mol
 #     Enthalpy of formation: -63.600   kJ/mol  89BAE/McK
-      -analytic 	-13.55492E-1   00.00000E+0    -73.09001E+2   00.00000E+0    00.00000E+0    
+      -analytic -13.55492E-1 00E+0 -73.09001E+2 00E+0 00E+0
 
 PdO(s)
-PdO = -2.000H+       +1.000Pd+2     +1.000H2O      
-      log_k       -6.02             
-      delta_h     -10.541   #kJ/mol 
+PdO = -2 H+ + Pd+2 + H2O
+      log_k -6.02
+      delta_h -10.541 #kJ/mol
 #     Enthalpy of formation: -85.400   kJ/mol  82WAG/EVA
-      -analytic 	-78.66704E-1   00.00000E+0    55.05948E+1    00.00000E+0    00.00000E+0    
+      -analytic -78.66704E-1 00E+0 55.05948E+1 00E+0 00E+0
 
 PdS(s)
-PdS = -1.000H+       +1.000Pd+2     +1.000HS-      
-      log_k       -46.86            
-      delta_h     +244.299  #kJ/mol 
+PdS = - H+ + Pd+2 + HS-
+      log_k -46.86
+      delta_h 244.299 #kJ/mol
 #     Enthalpy of formation: -70.710   kJ/mol  74MIL
-      -analytic 	-40.60652E-1   00.00000E+0    -12.76063E+3   00.00000E+0    00.00000E+0    
+      -analytic -40.60652E-1 00E+0 -12.76063E+3 00E+0 00E+0
 
 PdSe(s)
-PdSe = -1.000H+       +1.000Pd+2     +1.000HSe-     
-      log_k       -49.11            
-      delta_h     +254.469  #kJ/mol 
+PdSe = - H+ + Pd+2 + HSe-
+      log_k -49.11
+      delta_h 254.469 #kJ/mol
 #     Enthalpy of formation: -50.280   kJ/mol  74MIL
-      -analytic 	-45.28945E-1   00.00000E+0    -13.29184E+3   00.00000E+0    00.00000E+0    
+      -analytic -45.28945E-1 00E+0 -13.29184E+3 00E+0 00E+0
 
 Pentahydrite
-MgSO4:5H2O = +1.000Mg+2     +1.000SO4-2    +5.000H2O      
-      log_k       -1.28             #80HAR/WEA
-      delta_h     -14.187   #kJ/mol 
-#     Enthalpy of formation: -2791.300 kJ/mol  
-      -analytic 	-37.65456E-1   00.00000E+0    74.10386E+1    00.00000E+0    00.00000E+0    
+MgSO4:5H2O = Mg+2 + SO4-2 + 5 H2O
+      log_k -1.28 #80HAR/WEA
+      delta_h -14.187 #kJ/mol
+#     Enthalpy of formation: -2791.300 kJ/mol
+      -analytic -37.65456E-1 00E+0 74.10386E+1 00E+0 00E+0
 
 Periclase
-MgO = +1.000Mg+2     -2.000H+       +1.000H2O      
-      log_k       +21.58            
-      delta_h     -151.230  #kJ/mol 
+MgO = Mg+2 - 2 H+ + H2O
+      log_k 21.58
+      delta_h -151.23 #kJ/mol
 #     Enthalpy of formation: -601.600  kJ/mol  89COX/WAG
-      -analytic 	-49.14359E-1   00.00000E+0    78.99293E+2    00.00000E+0    00.00000E+0    
-      -Vm       11.250
+      -analytic -49.14359E-1 00E+0 78.99293E+2 00E+0 00E+0
+      -Vm 11.25
 
 Phillipsite_Ca
-Ca0.5AlSi3O8:3H2O = +0.500Ca+2     +1.000Al+3     -4.000H+       +3.000H4(SiO4) -1.000H2O      
-      log_k       +2.32             #09BLA
-      delta_h     -83.633   #kJ/mol 
-#     Enthalpy of formation: -4824.020 kJ/mol  
-      -analytic 	-12.33187E+0   00.00000E+0    43.68456E+2    00.00000E+0    00.00000E+0    
-      -Vm       151.150
+Ca0.5AlSi3O8:3H2O = 0.5 Ca+2 + Al+3 - 4 H+ + 3 H4(SiO4) - H2O
+      log_k 2.32 #09BLA
+      delta_h -83.633 #kJ/mol
+#     Enthalpy of formation: -4824.020 kJ/mol
+      -analytic -12.33187E+0 00E+0 43.68456E+2 00E+0 00E+0
+      -Vm 151.15
 
 Phillipsite_K
-KAlSi3O8:3H2O = +1.000K+       +1.000Al+3     -4.000H+       +3.000H4(SiO4) -1.000H2O      
-      log_k       +0.04             #09BLA
-      delta_h     -46.436   #kJ/mol 
-#     Enthalpy of formation: -4841.858 kJ/mol  
-      -analytic 	-80.95238E-1   00.00000E+0    24.25521E+2    00.00000E+0    00.00000E+0    
-      -Vm       148.970
+KAlSi3O8:3H2O = K+ + Al+3 - 4 H+ + 3 H4(SiO4) - H2O
+      log_k 0.04 #09BLA
+      delta_h -46.436 #kJ/mol
+#     Enthalpy of formation: -4841.858 kJ/mol
+      -analytic -80.95238E-1 00E+0 24.25521E+2 00E+0 00E+0
+      -Vm 148.97
 
 Phillipsite_Na
-NaAlSi3O8:3H2O = +1.000Na+      +1.000Al+3     -4.000H+       +3.000H4(SiO4) -1.000H2O      
-      log_k       +1.45             #09BLA
-      delta_h     -64.833   #kJ/mol 
-#     Enthalpy of formation: -4811.661 kJ/mol  
-      -analytic 	-99.08254E-1   00.00000E+0    33.86463E+2    00.00000E+0    00.00000E+0    
-      -Vm       149.690
+NaAlSi3O8:3H2O = Na+ + Al+3 - 4 H+ + 3 H4(SiO4) - H2O
+      log_k 1.45 #09BLA
+      delta_h -64.833 #kJ/mol
+#     Enthalpy of formation: -4811.661 kJ/mol
+      -analytic -99.08254E-1 00E+0 33.86463E+2 00E+0 00E+0
+      -Vm 149.69
 
 Phlogopite_K
-KMg3Si3AlO10(OH)2 = +3.000Mg+2     +1.000K+       +1.000Al+3     -10.000H+      +3.000H4(SiO4) 
-      log_k       +41.08            
-      delta_h     -360.122  #kJ/mol 
+KMg3Si3AlO10(OH)2 = 3 Mg+2 + K+ + Al+3 - 10 H+ + 3 H4(SiO4)
+      log_k 41.08
+      delta_h -360.122 #kJ/mol
 #     Enthalpy of formation: -6215.000 kJ/mol  92CIR/NAV
-      -analytic 	-22.01067E+0   00.00000E+0    18.81048E+3    00.00000E+0    00.00000E+0    
-      -Vm       149.650
+      -analytic -22.01067E+0 00E+0 18.81048E+3 00E+0 00E+0
+      -Vm 149.65
 
 Phlogopite_Na
-NaMg3AlSi3O10(OH)2 = +3.000Mg+2     +1.000Na+      +1.000Al+3     -10.000H+      +3.000H4(SiO4) 
-      log_k       +44.18            
-      delta_h     -391.182  #kJ/mol 
+NaMg3AlSi3O10(OH)2 = 3 Mg+2 + Na+ + Al+3 - 10 H+ + 3 H4(SiO4)
+      log_k 44.18
+      delta_h -391.182 #kJ/mol
 #     Enthalpy of formation: -6172.140 kJ/mol  98HOL/POW
-      -analytic 	-24.35214E+0   00.00000E+0    20.43286E+3    00.00000E+0    00.00000E+0    
-      -Vm       144.500
+      -analytic -24.35214E+0 00E+0 20.43286E+3 00E+0 00E+0
+      -Vm 144.5
 
 Phosgenite
-Pb2(CO3)Cl2 = +2.000Pb+2     +1.000CO3-2    +2.000Cl-      
-      log_k       +19.90            #74NAU/RYZ
-      delta_h     -163.291  #kJ/mol 
-#     Enthalpy of formation: -844.259  kJ/mol  
-      -analytic 	-87.07355E-1   00.00000E+0    85.29283E+2    00.00000E+0    00.00000E+0    
+Pb2(CO3)Cl2 = 2 Pb+2 + CO3-2 + 2 Cl-
+      log_k 19.9 #74NAU/RYZ
+      delta_h -163.291 #kJ/mol
+#     Enthalpy of formation: -844.259  kJ/mol
+      -analytic -87.07355E-1 00E+0 85.29283E+2 00E+0 00E+0
 
 Picromerite
-K2Mg(SO4)2:6H2O = +1.000Mg+2     +2.000K+       +2.000SO4-2    +6.000H2O      
-      log_k       -4.33             #84HAR/MOL
-      delta_h     +33.487   #kJ/mol 
+K2Mg(SO4)2:6H2O = Mg+2 + 2 K+ + 2 SO4-2 + 6 H2O
+      log_k -4.33 #84HAR/MOL
+      delta_h 33.487 #kJ/mol
 #     Enthalpy of formation: -4538.427 kJ/mol  74NAU/RYZ
-      -analytic 	15.36671E-1    00.00000E+0    -17.49148E+2   00.00000E+0    00.00000E+0    
+      -analytic 15.36671E-1 00E+0 -17.49148E+2 00E+0 00E+0
 
 Pirssonite
-Na2Ca(CO3)2:2H2O = +1.000Ca+2     +2.000Na+      +2.000CO3-2    +2.000H2O      
-      log_k       -8.91             #99KON/KON
-      delta_h     +9.579    #kJ/mol 
-#     Enthalpy of formation: -2955.379 kJ/mol  
-      -analytic 	-72.31831E-1   00.00000E+0    -50.03460E+1   00.00000E+0    00.00000E+0    
+Na2Ca(CO3)2:2H2O = Ca+2 + 2 Na+ + 2 CO3-2 + 2 H2O
+      log_k -8.91 #99KON/KON
+      delta_h 9.579 #kJ/mol
+#     Enthalpy of formation: -2955.379 kJ/mol
+      -analytic -72.31831E-1 00E+0 -50.0346E+1 00E+0 00E+0
 
 Plattnerite
-PbO2 = +1.000Pb+2     -4.000H+       -2.000e-       +2.000H2O      
-      log_k       +49.60            
-      delta_h     -296.270  #kJ/mol 
+PbO2 = Pb+2 - 4 H+ - 2 e- + 2 H2O
+      log_k 49.6
+      delta_h -296.27 #kJ/mol
 #     Enthalpy of formation: -274.470  kJ/mol  98CHA
-      -analytic 	-23.04276E-1   00.00000E+0    15.47526E+3    00.00000E+0    00.00000E+0    
+      -analytic -23.04276E-1 00E+0 15.47526E+3 00E+0 00E+0
 
 Plumbogummite
-PbAl3(PO4)2(OH)5:H2O = +1.000Pb+2     +3.000Al+3     -9.000H+       +2.000H2(PO4)- +6.000H2O      
-      log_k       +13.24            #74NRI
-      -analytic 	13.24000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+PbAl3(PO4)2(OH)5:H2O = Pb+2 + 3 Al+3 - 9 H+ + 2 H2(PO4)- + 6 H2O
+      log_k 13.24 #74NRI
+      -analytic 13.24E+0 00E+0 00E+0 00E+0 00E+0
 
 Plumbonacrite
-Pb10(CO3)6O(OH)6 = +10.000Pb+2    -8.000H+       +6.000CO3-2    +7.000H2O      
-      log_k       -42.09            
-      -analytic 	-42.09000E+0   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+Pb10(CO3)6O(OH)6 = 10 Pb+2 - 8 H+ + 6 CO3-2 + 7 H2O
+      log_k -42.09
+      -analytic -42.09E+0 00E+0 00E+0 00E+0 00E+0
 
 Polydymite
-Ni3S4 = +3.000Ni+2     -4.000H+       -2.000e-       +4.000HS-      
-      log_k       -39.27            
-      delta_h     +96.116   #kJ/mol 
+Ni3S4 = 3 Ni+2 - 4 H+ - 2 e- + 4 HS-
+      log_k -39.27
+      delta_h 96.116 #kJ/mol
 #     Enthalpy of formation: -326.352  kJ/mol  74MIL
-      -analytic 	-22.43120E+0   00.00000E+0    -50.20488E+2   00.00000E+0    00.00000E+0    
+      -analytic -22.4312E+0 00E+0 -50.20488E+2 00E+0 00E+0
 
 Polyhalite
-K2MgCa2(SO4)4:2H2O = +2.000Ca+2     +1.000Mg+2     +2.000K+       +4.000SO4-2    +2.000H2O      
-      log_k       -13.74            #84HAR/MOL
-      -analytic 	-13.74000E+0   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+K2MgCa2(SO4)4:2H2O = 2 Ca+2 + Mg+2 + 2 K+ + 4 SO4-2 + 2 H2O
+      log_k -13.74 #84HAR/MOL
+      -analytic -13.74E+0 00E+0 00E+0 00E+0 00E+0
 
 Portlandite
-Ca(OH)2 = +1.000Ca+2     -2.000H+       +2.000H2O      
-      log_k       +22.81            #10BLA/BOU1
-      delta_h     -130.107  #kJ/mol 
-#     Enthalpy of formation: -984.552  kJ/mol  
-      -analytic 	16.23204E-3    00.00000E+0    67.95962E+2    00.00000E+0    00.00000E+0    
-      -Vm       33.060
+Ca(OH)2 = Ca+2 - 2 H+ + 2 H2O
+      log_k 22.81 #10BLA/BOU1
+      delta_h -130.107 #kJ/mol
+#     Enthalpy of formation: -984.552  kJ/mol
+      -analytic 16.23204E-3 00E+0 67.95962E+2 00E+0 00E+0
+      -Vm 33.06
 
 Pu(cr)
-Pu = +1.000Pu+3     +3.000e-       
-      log_k       +101.43           
-      delta_h     -591.790  #kJ/mol 
+Pu = Pu+3 + 3 e-
+      log_k 101.43
+      delta_h -591.79 #kJ/mol
 #     Enthalpy of formation: +0.000    kJ/mol  01LEM/FUG
-      -analytic 	-22.47158E-1   00.00000E+0    30.91134E+3    00.00000E+0    00.00000E+0    
+      -analytic -22.47158E-1 00E+0 30.91134E+3 00E+0 00E+0
 
 Pu(HPO4)2(am,hyd)
-Pu(HPO4)2 = +1.000Pu+4     -2.000H+       +2.000H2(PO4)- 
-      log_k       -16.03            #01LEM/FUG
-      delta_h     -32.691   #kJ/mol 
-#     Enthalpy of formation: -3112.403 kJ/mol  
-      -analytic 	-21.75722E+0   00.00000E+0    17.07570E+2    00.00000E+0    00.00000E+0    
+Pu(HPO4)2 = Pu+4 - 2 H+ + 2 H2(PO4)-
+      log_k -16.03 #01LEM/FUG
+      delta_h -32.691 #kJ/mol
+#     Enthalpy of formation: -3112.403 kJ/mol
+      -analytic -21.75722E+0 00E+0 17.0757E+2 00E+0 00E+0
 
 Pu(OH)3(am)
-Pu(OH)3 = +1.000Pu+3     -3.000H+       +3.000H2O      
-      log_k       +14.58            #20GRE/GAO
-      -analytic 	14.58000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+Pu(OH)3 = Pu+3 - 3 H+ + 3 H2O
+      log_k 14.58 #20GRE/GAO
+      -analytic 14.58E+0 00E+0 00E+0 00E+0 00E+0
 
 Pu(PO4)(am)
-Pu(PO4) = +1.000Pu+3     -2.000H+       +1.000H2(PO4)- 
-      log_k       -4.88             #20GRE/GAO
-      -analytic 	-48.80000E-1   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+Pu(PO4) = Pu+3 - 2 H+ + H2(PO4)-
+      log_k -4.88 #20GRE/GAO
+      -analytic -48.8E-1 00E+0 00E+0 00E+0 00E+0
 
 Pu2O3(s)
-Pu2O3 = +2.000Pu+3     -6.000H+       +3.000H2O      
-      log_k       +50.63            
-      delta_h     -385.070  #kJ/mol 
+Pu2O3 = 2 Pu+3 - 6 H+ + 3 H2O
+      log_k 50.63
+      delta_h -385.07 #kJ/mol
 #     Enthalpy of formation: -1656.000 kJ/mol  01LEM/FUG
-      -analytic 	-16.83137E+0   00.00000E+0    20.11361E+3    00.00000E+0    00.00000E+0    
+      -analytic -16.83137E+0 00E+0 20.11361E+3 00E+0 00E+0
 
 PuAs(s)
-PuAs = +1.000PuO2+2   +12.000H+      +11.000e-      +1.000AsO4-3   -6.000H2O      
-      log_k       -44.42            
-      delta_h     +244.804  #kJ/mol 
+PuAs = PuO2+2 + 12 H+ + 11 e- + AsO4-3 - 6 H2O
+      log_k -44.42
+      delta_h 244.804 #kJ/mol
 #     Enthalpy of formation: -240.000  kJ/mol  01LEM/FUG
-      -analytic 	-15.32180E-1   00.00000E+0    -12.78700E+3   00.00000E+0    00.00000E+0    
+      -analytic -15.3218E-1 00E+0 -12.787E+3 00E+0 00E+0
 
 PuCO3OH(s)
-Pu(CO3)(OH) = +1.000Pu+3     -1.000H+       +1.000CO3-2    +1.000H2O      
-      log_k       -6.27             #Estimated using the data for AmCO3OH(s) and the trend versus r identified for AnCO3OH·0.5H2O(s)(orthorhombic).
-      -analytic 	-62.70000E-1   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+Pu(CO3)(OH) = Pu+3 - H+ + CO3-2 + H2O
+      log_k -6.27 #Estimated using the data for AmCO3OH(s) and the trend versus r identified for AnCO3OH·0.5H2O(s)(orthorhombic).
+      -analytic -62.7E-1 00E+0 00E+0 00E+0 00E+0
 
 PuF4(s)
-PuF4 = +1.000Pu+4     +4.000F-       
-      log_k       -26.07            #01LEM/FUG
-      -analytic 	-26.07000E+0   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+PuF4 = Pu+4 + 4 F-
+      log_k -26.07 #01LEM/FUG
+      -analytic -26.07E+0 00E+0 00E+0 00E+0 00E+0
 
 PuO2(CO3)(cr)
-PuO2(CO3) = +1.000PuO2+2   +1.000CO3-2    
-      log_k       -14.82            #20GRE/GAO
-      -analytic 	-14.82000E+0   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+PuO2(CO3) = PuO2+2 + CO3-2
+      log_k -14.82 #20GRE/GAO
+      -analytic -14.82E+0 00E+0 00E+0 00E+0 00E+0
 
 PuO2(coll)
-PuO2 = +1.000Pu+4     -4.000H+       +2.000H2O      
-      log_k       +0.20             #07NEC/ALT3
-      -analytic 	20.00000E-2    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+PuO2 = Pu+4 - 4 H+ + 2 H2O
+      log_k 0.2 #07NEC/ALT3
+      -analytic 20E-2 00E+0 00E+0 00E+0 00E+0
 
 PuO2(cr)
-PuO2 = +1.000Pu+4     -4.000H+       +2.000H2O      
-      log_k       -8.03             
-      delta_h     -55.755   #kJ/mol 
+PuO2 = Pu+4 - 4 H+ + 2 H2O
+      log_k -8.03
+      delta_h -55.755 #kJ/mol
 #     Enthalpy of formation: -1055.800 kJ/mol  01LEM/FUG
-      -analytic 	-17.79786E+0   00.00000E+0    29.12286E+2    00.00000E+0    00.00000E+0    
+      -analytic -17.79786E+0 00E+0 29.12286E+2 00E+0 00E+0
 
 PuO2(OH)2:H2O(am)
-PuO2(OH)2:H2O = +1.000PuO2+2   -2.000H+       +3.000H2O      
-      log_k       +5.17             #20GRE/GAO
-      delta_h     -44.834   #kJ/mol 
-#     Enthalpy of formation: -1634.691 kJ/mol  
-      -analytic 	-26.84580E-1   00.00000E+0    23.41843E+2    00.00000E+0    00.00000E+0    
+PuO2(OH)2:H2O = PuO2+2 - 2 H+ + 3 H2O
+      log_k 5.17 #20GRE/GAO
+      delta_h -44.834 #kJ/mol
+#     Enthalpy of formation: -1634.691 kJ/mol
+      -analytic -26.8458E-1 00E+0 23.41843E+2 00E+0 00E+0
 
 PuO2(Ox):3H2O(s)
-PuO2(Ox):3H2O = +1.000PuO2+2   +1.000Ox-2     +3.000H2O      
-      log_k       -10.00            #05HUM/AND
-      -analytic 	-10.00000E+0   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+PuO2(Ox):3H2O = PuO2+2 + Ox-2 + 3 H2O
+      log_k -10 #05HUM/AND
+      -analytic -10E+0 00E+0 00E+0 00E+0 00E+0
 
 PuO2:2H2O(am)
-PuO2:2H2O = +1.000Pu+4     -4.000H+       +4.000H2O      
-      log_k       -2.33             #03GUI/FAN
-      delta_h     -58.774   #kJ/mol 
-#     Enthalpy of formation: -1624.439 kJ/mol  
-      -analytic 	-12.62676E+0   00.00000E+0    30.69980E+2    00.00000E+0    00.00000E+0    
+PuO2:2H2O = Pu+4 - 4 H+ + 4 H2O
+      log_k -2.33 #03GUI/FAN
+      delta_h -58.774 #kJ/mol
+#     Enthalpy of formation: -1624.439 kJ/mol
+      -analytic -12.62676E+0 00E+0 30.6998E+2 00E+0 00E+0
 
 PuO2OH(am)
-PuO2OH = +1.000PuO2+    -1.000H+       +1.000H2O      
-      log_k       +5.00             #01LEM/FUG
-      delta_h     -36.164   #kJ/mol 
-#     Enthalpy of formation: -1159.793 kJ/mol  
-      -analytic 	-13.35661E-1   00.00000E+0    18.88977E+2    00.00000E+0    00.00000E+0    
+PuO2OH = PuO2+ - H+ + H2O
+      log_k 5 #01LEM/FUG
+      delta_h -36.164 #kJ/mol
+#     Enthalpy of formation: -1159.793 kJ/mol
+      -analytic -13.35661E-1 00E+0 18.88977E+2 00E+0 00E+0
 
 Pyrite
-FeS2  = +1.000Fe+2     -2.000H+       -2.000e-       +2.000HS-      
-      log_k       -16.82            
-      delta_h     +50.735   #kJ/mol 
+FeS2 = Fe+2 - 2 H+ - 2 e- + 2 HS-
+      log_k -16.82
+      delta_h 50.735 #kJ/mol
 #     Enthalpy of formation: -173.630  kJ/mol  20LEM/PAL
-      -analytic 	-79.31610E-1   00.00000E+0    -26.50074E+2   00.00000E+0    00.00000E+0    
-      -Vm       23.940
+      -analytic -79.3161E-1 00E+0 -26.50074E+2 00E+0 00E+0
+      -Vm 23.94
 
 Pyrochroite
-Mn(OH)2  = +1.000Mn+2     -2.000H+       +2.000H2O      
-      log_k       +15.30            #96FAL/REA
-      -analytic 	15.30000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+Mn(OH)2 = Mn+2 - 2 H+ + 2 H2O
+      log_k 15.3 #96FAL/REA
+      -analytic 15.3E+0 00E+0 00E+0 00E+0 00E+0
 
 Pyromorphite
-Pb5Cl(PO4)3 = +5.000Pb+2     -6.000H+       +1.000Cl-      +3.000H2(PO4)- 
-      log_k       -25.75            #74NRI
-      -analytic 	-25.75000E+0   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+Pb5Cl(PO4)3 = 5 Pb+2 - 6 H+ + Cl- + 3 H2(PO4)-
+      log_k -25.75 #74NRI
+      -analytic -25.75E+0 00E+0 00E+0 00E+0 00E+0
 
 Pyromorphite-Br
-Pb5Br(PO4)3 = +5.000Pb+2     -6.000H+       +1.000Br-      +3.000H2(PO4)- 
-      log_k       -19.45            #74NRI
-      -analytic 	-19.45000E+0   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+Pb5Br(PO4)3 = 5 Pb+2 - 6 H+ + Br- + 3 H2(PO4)-
+      log_k -19.45 #74NRI
+      -analytic -19.45E+0 00E+0 00E+0 00E+0 00E+0
 
 Pyromorphite-F
-Pb5F(PO4)3 = +5.000Pb+2     -6.000H+       +1.000F-       +3.000H2(PO4)- 
-      log_k       -13.10            #74NRI
-      -analytic 	-13.10000E+0   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+Pb5F(PO4)3 = 5 Pb+2 - 6 H+ + F- + 3 H2(PO4)-
+      log_k -13.1 #74NRI
+      -analytic -13.1E+0 00E+0 00E+0 00E+0 00E+0
 
 Pyromorphite-OH
-Pb5(OH)(PO4)3 = +5.000Pb+2     -7.000H+       +3.000H2(PO4)- +1.000H2O      
-      log_k       -4.15             #74NRI
-      -analytic 	-41.50000E-1   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+Pb5(OH)(PO4)3 = 5 Pb+2 - 7 H+ + 3 H2(PO4)- + H2O
+      log_k -4.15 #74NRI
+      -analytic -41.5E-1 00E+0 00E+0 00E+0 00E+0
 
 Pyrophyllite
-Al2Si4O10(OH)2 = +2.000Al+3     -6.000H+       +4.000H4(SiO4) -4.000H2O      
-      log_k       -0.44             
-      delta_h     -138.256  #kJ/mol 
+Al2Si4O10(OH)2 = 2 Al+3 - 6 H+ + 4 H4(SiO4) - 4 H2O
+      log_k -0.44
+      delta_h -138.256 #kJ/mol
 #     Enthalpy of formation: -5640.000 kJ/mol  95ROB/HEM
-      -analytic 	-24.66141E+0   00.00000E+0    72.21614E+2    00.00000E+0    00.00000E+0    
-      -Vm       128.100
+      -analytic -24.66141E+0 00E+0 72.21614E+2 00E+0 00E+0
+      -Vm 128.1
 
 Pyrrhotite
-Fe0.87S = +0.870Fe+2     -1.000H+       -0.260e-       +1.000HS-      
-      log_k       -5.32             
-      delta_h     +0.673    #kJ/mol 
+Fe0.87S = 0.87 Fe+2 - H+ - 0.26 e- + HS-
+      log_k -5.32
+      delta_h 0.673 #kJ/mol
 #     Enthalpy of formation: -95.530   kJ/mol  20LEM/PAL
-      -analytic 	-52.02095E-1   00.00000E+0    -35.15324E+0   00.00000E+0    00.00000E+0    
-      -Vm       18.200
+      -analytic -52.02095E-1 00E+0 -35.15324E+0 00E+0 00E+0
+      -Vm 18.2
 
 Quartz
-SiO2 = +1.000H4(SiO4) -2.000H2O      
-      log_k       -3.74             
-      delta_h     +21.166   #kJ/mol 
+SiO2 = H4(SiO4) - 2 H2O
+      log_k -3.74
+      delta_h 21.166 #kJ/mol
 #     Enthalpy of formation: -910.700  kJ/mol  82RIC/BOT
-      -analytic 	-31.87597E-3   00.00000E+0    -11.05577E+2   00.00000E+0    00.00000E+0    
-      -Vm       22.690
+      -analytic -31.87597E-3 00E+0 -11.05577E+2 00E+0 00E+0
+      -Vm 22.69
 
 Ra(CO3)(s)
-Ra(CO3) = +1.000Ra+2     +1.000CO3-2    
-      log_k       -8.30             #85LAN/RIE; Uncertainty estimated by analogy with Sr(CO3)(s).
-      delta_h     +13.640   #kJ/mol 
-#     Enthalpy of formation: -1216.896 kJ/mol  
-      -analytic 	-59.10375E-1   00.00000E+0    -71.24668E+1   00.00000E+0    00.00000E+0    
+Ra(CO3) = Ra+2 + CO3-2
+      log_k -8.3 #85LAN/RIE; Uncertainty estimated by analogy with Sr(CO3)(s).
+      delta_h 13.64 #kJ/mol
+#     Enthalpy of formation: -1216.896 kJ/mol
+      -analytic -59.10375E-1 00E+0 -71.24668E+1 00E+0 00E+0
 
 Ra(cr)
-Ra = +1.000Ra+2     +2.000e-       
-      log_k       +98.44            
-      delta_h     -528.025  #kJ/mol 
+Ra = Ra+2 + 2 e-
+      log_k 98.44
+      delta_h -528.025 #kJ/mol
 #     Enthalpy of formation: +0.000    kJ/mol  82WAG/EVA
-      -analytic 	59.33991E-1    00.00000E+0    27.58067E+3    00.00000E+0    00.00000E+0    
+      -analytic 59.33991E-1 00E+0 27.58067E+3 00E+0 00E+0
 
 Ra(NO3)2(s)
-Ra(NO3)2 = +1.000Ra+2     +2.000NO3-     
-      log_k       -2.21             
-      delta_h     +49.981   #kJ/mol 
-#     Enthalpy of formation: -991.706  kJ/mol  
-      -analytic 	65.46295E-1    00.00000E+0    -26.10689E+2   00.00000E+0    00.00000E+0    
+Ra(NO3)2 = Ra+2 + 2 NO3-
+      log_k -2.21
+      delta_h 49.981 #kJ/mol
+#     Enthalpy of formation: -991.706  kJ/mol
+      -analytic 65.46295E-1 00E+0 -26.10689E+2 00E+0 00E+0
 
 Ra(OH)2(s)
-Ra(OH)2 = -2.000H+       +1.000Ra+2     +2.000H2O      
-      log_k       +30.99            
-      delta_h     -149.762  #kJ/mol 
-#     Enthalpy of formation: -949.923  kJ/mol  
-      -analytic 	47.52824E-1    00.00000E+0    78.22614E+2    00.00000E+0    00.00000E+0    
+Ra(OH)2 = -2 H+ + Ra+2 + 2 H2O
+      log_k 30.99
+      delta_h -149.762 #kJ/mol
+#     Enthalpy of formation: -949.923  kJ/mol
+      -analytic 47.52824E-1 00E+0 78.22614E+2 00E+0 00E+0
 
 Ra(SO4)(s)
-Ra(SO4) = +1.000Ra+2     +1.000SO4-2    
-      log_k       -10.26            #99SCH, 85LAN/RIE
-      delta_h     +39.014   #kJ/mol 
-#     Enthalpy of formation: -1476.379 kJ/mol  
-      -analytic 	-34.25041E-1   00.00000E+0    -20.37843E+2   00.00000E+0    00.00000E+0    
+Ra(SO4) = Ra+2 + SO4-2
+      log_k -10.26 #99SCH, 85LAN/RIE
+      delta_h 39.014 #kJ/mol
+#     Enthalpy of formation: -1476.379 kJ/mol
+      -analytic -34.25041E-1 00E+0 -20.37843E+2 00E+0 00E+0
 
 RaCl2:2H2O(s)
-RaCl2:2H2O = +1.000Ra+2     +2.000Cl-      +2.000H2O      
-      log_k       -0.73             
-      delta_h     +32.221   #kJ/mol 
-#     Enthalpy of formation: -1466.065 kJ/mol  
-      -analytic 	49.14877E-1    00.00000E+0    -16.83020E+2   00.00000E+0    00.00000E+0    
+RaCl2:2H2O = Ra+2 + 2 Cl- + 2 H2O
+      log_k -0.73
+      delta_h 32.221 #kJ/mol
+#     Enthalpy of formation: -1466.065 kJ/mol
+      -analytic 49.14877E-1 00E+0 -16.8302E+2 00E+0 00E+0
 
 Rb(cr)
-Rb = +1.000e-       +1.000Rb+      
-      log_k       +49.76            
-      delta_h     -251.120  #kJ/mol 
+Rb = e- + Rb+
+      log_k 49.76
+      delta_h -251.12 #kJ/mol
 #     Enthalpy of formation: +0.000    kJ/mol  92GRE/FUG
-      -analytic 	57.65664E-1    00.00000E+0    13.11691E+3    00.00000E+0    00.00000E+0    
+      -analytic 57.65664E-1 00E+0 13.11691E+3 00E+0 00E+0
 
 Rb2MoO4(s)
-Rb2MoO4 = +1.000MoO4-2   +2.000Rb+      
-      log_k       +3.10             
-      delta_h     -5.315    #kJ/mol 
-#     Enthalpy of formation: -1493.925 kJ/mol  
-      -analytic 	21.68852E-1    00.00000E+0    27.76218E+1    00.00000E+0    00.00000E+0    
+Rb2MoO4 = MoO4-2 + 2 Rb+
+      log_k 3.1
+      delta_h -5.315 #kJ/mol
+#     Enthalpy of formation: -1493.925 kJ/mol
+      -analytic 21.68852E-1 00E+0 27.76218E+1 00E+0 00E+0
 
 Realgar
-AsS = +7.000H+       +3.000e-       +1.000HS-      +1.000AsO4-3   -4.000H2O      
-      log_k       -67.06            
-      delta_h     +310.285  #kJ/mol 
-#     Enthalpy of formation: -71.406   kJ/mol  
-      -analytic 	-12.70040E+0   00.00000E+0    -16.20731E+3   00.00000E+0    00.00000E+0    
+AsS = 7 H+ + 3 e- + HS- + AsO4-3 - 4 H2O
+      log_k -67.06
+      delta_h 310.285 #kJ/mol
+#     Enthalpy of formation: -71.406   kJ/mol
+      -analytic -12.7004E+0 00E+0 -16.20731E+3 00E+0 00E+0
 
 Rhodochrosite
-Mn(CO3) = +1.000Mn+2     +1.000CO3-2    
-      log_k       -11.13            #92PEA/BER
-      delta_h     -5.899    #kJ/mol 92PEA/BER
-#     Enthalpy of formation: -890.131  kJ/mol  
-      -analytic 	-12.16346E+0   00.00000E+0    30.81262E+1    00.00000E+0    00.00000E+0    
+Mn(CO3) = Mn+2 + CO3-2
+      log_k -11.13 #92PEA/BER
+      delta_h -5.899 #kJ/mol 92PEA/BER
+#     Enthalpy of formation: -890.131  kJ/mol
+      -analytic -12.16346E+0 00E+0 30.81262E+1 00E+0 00E+0
 
 Rhodochrosite(syn)
-Mn(CO3) = +1.000Mn+2     +1.000CO3-2    
-      log_k       -10.49            
-      delta_h     -6.842    #kJ/mol 
+Mn(CO3) = Mn+2 + CO3-2
+      log_k -10.49
+      delta_h -6.842 #kJ/mol
 #     Enthalpy of formation: -889.188  kJ/mol  92JOH
-      -analytic 	-11.68867E+0   00.00000E+0    35.73825E+1    00.00000E+0    00.00000E+0    
+      -analytic -11.68867E+0 00E+0 35.73825E+1 00E+0 00E+0
 
 Ripidolite_Cca-2
-(Mg2.964Fe1.712Fe0.215Al1.116Ca0.011)(Si2.633Al1.367)O10(OH)8 = +0.011Ca+2     +2.964Mg+2     +0.215Fe+3     +1.712Fe+2     +2.483Al+3     -17.468H+      +2.633H4(SiO4) +7.468H2O      
-      log_k       +61.35            
-      delta_h     -634.118  #kJ/mol 
+(Mg2.964Fe1.712Fe0.215Al1.116Ca0.011)(Si2.633Al1.367)O10(OH)8 = 0.011 Ca+2 + 2.964 Mg+2 + 0.215 Fe+3 + 1.712 Fe+2 + 2.483 Al+3 - 17.468 H+ + 2.633 H4(SiO4) + 7.468 H2O
+      log_k 61.35
+      delta_h -634.118 #kJ/mol
 #     Enthalpy of formation: -8240.140 kJ/mol  13BLA/GAI2
-      -analytic 	-49.74270E+0   00.00000E+0    33.12229E+3    00.00000E+0    00.00000E+0    
-      -Vm       211.830
+      -analytic -49.7427E+0 00E+0 33.12229E+3 00E+0 00E+0
+      -Vm 211.83
 
 Romarchite
-SnO = +1.000Sn+2     -2.000H+       +1.000H2O      
-      log_k       +1.59             
-      delta_h     -11.207   #kJ/mol 
+SnO = Sn+2 - 2 H+ + H2O
+      log_k 1.59
+      delta_h -11.207 #kJ/mol
 #     Enthalpy of formation: -284.240  kJ/mol  12GAM/GAJ
-      -analytic 	-37.33821E-2   00.00000E+0    58.53824E+1    00.00000E+0    00.00000E+0    
+      -analytic -37.33821E-2 00E+0 58.53824E+1 00E+0 00E+0
 
 Rutherfordine
-(UO2)(CO3) = +1.000UO2+2    +1.000CO3-2    
-      log_k       -14.76            #03GUI/FAN
-      delta_h     -2.929    #kJ/mol 
-#     Enthalpy of formation: -1691.302 kJ/mol  
-      -analytic 	-15.27314E+0   00.00000E+0    15.29923E+1    00.00000E+0    00.00000E+0    
+(UO2)(CO3) = UO2+2 + CO3-2
+      log_k -14.76 #03GUI/FAN
+      delta_h -2.929 #kJ/mol
+#     Enthalpy of formation: -1691.302 kJ/mol
+      -analytic -15.27314E+0 00E+0 15.29923E+1 00E+0 00E+0
 
 S(cr)
-S = -1.000H+       -2.000e-       +1.000HS-      
-      log_k       -2.14             
-      delta_h     -16.300   #kJ/mol 
+S = - H+ - 2 e- + HS-
+      log_k -2.14
+      delta_h -16.3 #kJ/mol
 #     Enthalpy of formation: +0.000    kJ/mol  89COX/WAG
-      -analytic 	-49.95637E-1   00.00000E+0    85.14083E+1    00.00000E+0    00.00000E+0    
+      -analytic -49.95637E-1 00E+0 85.14083E+1 00E+0 00E+0
 
 Sacchite
-MnCl2  = +1.000Mn+2     +2.000Cl-      
-      log_k       +8.77             #96FAL/REA
-      -analytic 	87.70000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+MnCl2 = Mn+2 + 2 Cl-
+      log_k 8.77 #96FAL/REA
+      -analytic 87.7E-1 00E+0 00E+0 00E+0 00E+0
 
 Sanidine
-KAlSi3O8 = +1.000K+       +1.000Al+3     -4.000H+       +3.000H4(SiO4) -4.000H2O      
-      log_k       +0.58             
-      delta_h     -65.072   #kJ/mol 
+KAlSi3O8 = K+ + Al+3 - 4 H+ + 3 H4(SiO4) - 4 H2O
+      log_k 0.58
+      delta_h -65.072 #kJ/mol
 #     Enthalpy of formation: -3965.730 kJ/mol  99ARN/STE
-      -analytic 	-10.82013E+0   00.00000E+0    33.98947E+2    00.00000E+0    00.00000E+0    
+      -analytic -10.82013E+0 00E+0 33.98947E+2 00E+0 00E+0
 
 Saponite_SapCa
-(Na0.394K0.021Ca0.038)(Si3.569Al0.397)(Mg2.949Fe0.034Fe0.021)O10(OH)2 = +0.038Ca+2     +2.949Mg+2     +0.021K+       +0.394Na+      +0.034Fe+3     +0.021Fe+2     +0.397Al+3     -7.724H+       +3.569H4(SiO4) -2.276H2O      
-      log_k       +31.45            
-      delta_h     -285.541  #kJ/mol 
+(Na0.394K0.021Ca0.038)(Si3.569Al0.397)(Mg2.949Fe0.034Fe0.021)O10(OH)2 = 0.038 Ca+2 + 2.949 Mg+2 + 0.021 K+ + 0.394 Na+ + 0.034 Fe+3 + 0.021 Fe+2 + 0.397 Al+3 - 7.724 H+ + 3.569 H4(SiO4) - 2.276 H2O
+      log_k 31.45
+      delta_h -285.541 #kJ/mol
 #     Enthalpy of formation: -5994.060 kJ/mol  13GAI/BLA
-      -analytic 	-18.57464E+0   00.00000E+0    14.91485E+3    00.00000E+0    00.00000E+0    
-      -Vm       141.660
+      -analytic -18.57464E+0 00E+0 14.91485E+3 00E+0 00E+0
+      -Vm 141.66
 
 Saponite_SapCa(4.151H2O)
-(Na0.394K0.021Ca0.038)(Si3.569Al0.397)(Mg2.949Fe0.034Fe0.021)O10(OH)2:4.151H2O = +0.038Ca+2     +2.949Mg+2     +0.021K+       +0.394Na+      +0.034Fe+3     +0.021Fe+2     +0.397Al+3     -7.724H+       +3.569H4(SiO4) +1.875H2O      
-      log_k       +28.27            
-      delta_h     -255.631  #kJ/mol 
+(Na0.394K0.021Ca0.038)(Si3.569Al0.397)(Mg2.949Fe0.034Fe0.021)O10(OH)2:4.151H2O = 0.038 Ca+2 + 2.949 Mg+2 + 0.021 K+ + 0.394 Na+ + 0.034 Fe+3 + 0.021 Fe+2 + 0.397 Al+3 - 7.724 H+ + 3.569 H4(SiO4) + 1.875 H2O
+      log_k 28.27
+      delta_h -255.631 #kJ/mol
 #     Enthalpy of formation: -7210.450 kJ/mol  09GAI
-      -analytic 	-16.51463E+0   00.00000E+0    13.35254E+3    00.00000E+0    00.00000E+0    
-      -Vm       216.670
+      -analytic -16.51463E+0 00E+0 13.35254E+3 00E+0 00E+0
+      -Vm 216.67
 
 Saponite-Ca
-Ca0.17Mg3Al0.34Si3.66O10(OH)2 = +0.170Ca+2     +3.000Mg+2     +0.340Al+3     -7.360H+       +3.660H4(SiO4) -2.640H2O      
-      log_k       +29.34            
-      delta_h     -271.305  #kJ/mol 
+Ca0.17Mg3Al0.34Si3.66O10(OH)2 = 0.17 Ca+2 + 3 Mg+2 + 0.34 Al+3 - 7.36 H+ + 3.66 H4(SiO4) - 2.64 H2O
+      log_k 29.34
+      delta_h -271.305 #kJ/mol
 #     Enthalpy of formation: -5998.440 kJ/mol  15BLA/VIE
-      -analytic 	-18.19060E+0   00.00000E+0    14.17125E+3    00.00000E+0    00.00000E+0    
-      -Vm       142.570
+      -analytic -18.1906E+0 00E+0 14.17125E+3 00E+0 00E+0
+      -Vm 142.57
 
 Saponite-FeCa
-Ca0.17Mg2FeAl0.34Si3.66O10(OH)2 = +0.170Ca+2     +2.000Mg+2     +1.000Fe+2     +0.340Al+3     -7.360H+       +3.660H4(SiO4) -2.640H2O      
-      log_k       +24.48            
-      delta_h     -259.470  #kJ/mol 
+Ca0.17Mg2FeAl0.34Si3.66O10(OH)2 = 0.17 Ca+2 + 2 Mg+2 + Fe+2 + 0.34 Al+3 - 7.36 H+ + 3.66 H4(SiO4) - 2.64 H2O
+      log_k 24.48
+      delta_h -259.47 #kJ/mol
 #     Enthalpy of formation: -5633.570 kJ/mol  15BLA/VIE
-      -analytic 	-20.97719E+0   00.00000E+0    13.55306E+3    00.00000E+0    00.00000E+0    
-      -Vm       145.150
+      -analytic -20.97719E+0 00E+0 13.55306E+3 00E+0 00E+0
+      -Vm 145.15
 
 Saponite-FeK
-K0.34Mg2FeAl0.34Si3.66O10(OH)2 = +2.000Mg+2     +0.340K+       +1.000Fe+2     +0.340Al+3     -7.360H+       +3.660H4(SiO4) -2.640H2O      
-      log_k       +25.40            
-      delta_h     -240.927  #kJ/mol 
+K0.34Mg2FeAl0.34Si3.66O10(OH)2 = 2 Mg+2 + 0.34 K+ + Fe+2 + 0.34 Al+3 - 7.36 H+ + 3.66 H4(SiO4) - 2.64 H2O
+      log_k 25.4
+      delta_h -240.927 #kJ/mol
 #     Enthalpy of formation: -5645.530 kJ/mol  15BLA/VIE
-      -analytic 	-16.80860E+0   00.00000E+0    12.58449E+3    00.00000E+0    00.00000E+0    
-      -Vm       144.270
+      -analytic -16.8086E+0 00E+0 12.58449E+3 00E+0 00E+0
+      -Vm 144.27
 
 Saponite-FeMg
-Mg0.17Mg2FeAl0.34Si3.66O10(OH)2 = +2.170Mg+2     +1.000Fe+2     +0.340Al+3     -7.360H+       +3.660H4(SiO4) -2.640H2O      
-      log_k       +26.03            
-      delta_h     -260.640  #kJ/mol 
+Mg0.17Mg2FeAl0.34Si3.66O10(OH)2 = 2.17 Mg+2 + Fe+2 + 0.34 Al+3 - 7.36 H+ + 3.66 H4(SiO4) - 2.64 H2O
+      log_k 26.03
+      delta_h -260.64 #kJ/mol
 #     Enthalpy of formation: -5619.480 kJ/mol  15BLA/VIE
-      -analytic 	-19.63217E+0   00.00000E+0    13.61418E+3    00.00000E+0    00.00000E+0    
-      -Vm       141.160
+      -analytic -19.63217E+0 00E+0 13.61418E+3 00E+0 00E+0
+      -Vm 141.16
 
 Saponite-FeNa
-Na0.34Mg2FeAl0.34Si3.66O10(OH)2 = +2.000Mg+2     +0.340Na+      +1.000Fe+2     +0.340Al+3     -7.360H+       +3.660H4(SiO4) -2.640H2O      
-      log_k       +25.73            
-      delta_h     -248.555  #kJ/mol 
+Na0.34Mg2FeAl0.34Si3.66O10(OH)2 = 2 Mg+2 + 0.34 Na+ + Fe+2 + 0.34 Al+3 - 7.36 H+ + 3.66 H4(SiO4) - 2.64 H2O
+      log_k 25.73
+      delta_h -248.555 #kJ/mol
 #     Enthalpy of formation: -5633.890 kJ/mol  15BLA/VIE
-      -analytic 	-17.81497E+0   00.00000E+0    12.98293E+3    00.00000E+0    00.00000E+0    
-      -Vm       143.540
+      -analytic -17.81497E+0 00E+0 12.98293E+3 00E+0 00E+0
+      -Vm 143.54
 
 Saponite-K
-K0.34Mg3Al0.34Si3.66O10(OH)2 = +3.000Mg+2     +0.340K+       +0.340Al+3     -7.360H+       +3.660H4(SiO4) -2.640H2O      
-      log_k       +28.17            
-      delta_h     -252.772  #kJ/mol 
+K0.34Mg3Al0.34Si3.66O10(OH)2 = 3 Mg+2 + 0.34 K+ + 0.34 Al+3 - 7.36 H+ + 3.66 H4(SiO4) - 2.64 H2O
+      log_k 28.17
+      delta_h -252.772 #kJ/mol
 #     Enthalpy of formation: -6010.390 kJ/mol  15BLA/VIE
-      -analytic 	-16.11375E+0   00.00000E+0    13.20320E+3    00.00000E+0    00.00000E+0    
-      -Vm       141.690
+      -analytic -16.11375E+0 00E+0 13.2032E+3 00E+0 00E+0
+      -Vm 141.69
 
 Saponite-Mg
-Mg0.17Mg3Al0.34Si3.66O10(OH)2 = +3.170Mg+2     +0.340Al+3     -7.360H+       +3.660H4(SiO4) -2.640H2O      
-      log_k       +28.79            
-      delta_h     -272.485  #kJ/mol 
+Mg0.17Mg3Al0.34Si3.66O10(OH)2 = 3.17 Mg+2 + 0.34 Al+3 - 7.36 H+ + 3.66 H4(SiO4) - 2.64 H2O
+      log_k 28.79
+      delta_h -272.485 #kJ/mol
 #     Enthalpy of formation: -5984.340 kJ/mol  15BLA/VIE
-      -analytic 	-18.94732E+0   00.00000E+0    14.23288E+3    00.00000E+0    00.00000E+0    
-      -Vm       138.580
+      -analytic -18.94732E+0 00E+0 14.23288E+3 00E+0 00E+0
+      -Vm 138.58
 
 Saponite-Na
-Na0.34Mg3Al0.34Si3.66O10(OH)2 = +3.000Mg+2     +0.340Na+      +0.340Al+3     -7.360H+       +3.660H4(SiO4) -2.640H2O      
-      log_k       +28.67            
-      delta_h     -261.390  #kJ/mol 
+Na0.34Mg3Al0.34Si3.66O10(OH)2 = 3 Mg+2 + 0.34 Na+ + 0.34 Al+3 - 7.36 H+ + 3.66 H4(SiO4) - 2.64 H2O
+      log_k 28.67
+      delta_h -261.39 #kJ/mol
 #     Enthalpy of formation: -5997.760 kJ/mol  15BLA/VIE
-      -analytic 	-17.12356E+0   00.00000E+0    13.65335E+3    00.00000E+0    00.00000E+0    
-      -Vm       140.960
+      -analytic -17.12356E+0 00E+0 13.65335E+3 00E+0 00E+0
+      -Vm 140.96
 
 Sb(cr)
-Sb = +3.000H+       +3.000e-       +1.000Sb(OH)3  -3.000H2O      
-      log_k       -11.67            
-      delta_h     +83.597   #kJ/mol 
+Sb = 3 H+ + 3 e- + Sb(OH)3 - 3 H2O
+      log_k -11.67
+      delta_h 83.597 #kJ/mol
 #     Enthalpy of formation: +0.000    kJ/mol  98KON/VAN
-      -analytic 	29.75566E-1    00.00000E+0    -43.66575E+2   00.00000E+0    00.00000E+0    
+      -analytic 29.75566E-1 00E+0 -43.66575E+2 00E+0 00E+0
 
 Sb2O5(s)
-Sb2O5 = +2.000Sb(OH)5  -5.000H2O      
-      log_k       -7.40             #48TOU/MOU in 76BAE/MES
-      -analytic 	-74.00000E-1   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+Sb2O5 = 2 Sb(OH)5 - 5 H2O
+      log_k -7.4 #48TOU/MOU in 76BAE/MES
+      -analytic -74E-1 00E+0 00E+0 00E+0 00E+0
 
 Schwertmannite(cr)
-Fe8O8(OH)6SO4 = +8.000Fe+3     -22.000H+      +1.000SO4-2    +14.000H2O     
-      log_k       +8.72             
-      -analytic 	87.20000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+Fe8O8(OH)6SO4 = 8 Fe+3 - 22 H+ + SO4-2 + 14 H2O
+      log_k 8.72
+      -analytic 87.2E-1 00E+0 00E+0 00E+0 00E+0
 
 Scolecite
-CaAl2Si3O10:3H2O = +1.000Ca+2     +2.000Al+3     -8.000H+       +3.000H4(SiO4) +1.000H2O      
-      log_k       +16.63            
-      delta_h     -240.212  #kJ/mol 
+CaAl2Si3O10:3H2O = Ca+2 + 2 Al+3 - 8 H+ + 3 H4(SiO4) + H2O
+      log_k 16.63
+      delta_h -240.212 #kJ/mol
 #     Enthalpy of formation: -6049.000 kJ/mol  83JOH/FLO
-      -analytic 	-25.45334E+0   00.00000E+0    12.54715E+3    00.00000E+0    00.00000E+0    
-      -Vm       172.300
+      -analytic -25.45334E+0 00E+0 12.54715E+3 00E+0 00E+0
+      -Vm 172.3
 
 Se(s)
-Se = -1.000H+       -2.000e-       +1.000HSe-     
-      log_k       -7.62             
-      delta_h     +14.300   #kJ/mol 
+Se = - H+ - 2 e- + HSe-
+      log_k -7.62
+      delta_h 14.3 #kJ/mol
 #     Enthalpy of formation: +0.000    kJ/mol  92GRE/FUG
-      -analytic 	-51.14748E-1   00.00000E+0    -74.69410E+1   00.00000E+0    00.00000E+0    
+      -analytic -51.14748E-1 00E+0 -74.6941E+1 00E+0 00E+0
 
 Se3U(cr)
-Se3U = +1.000UO2+2    +1.000H+       +3.000HSe-     -2.000H2O      
-      log_k       -18.27            
-      delta_h     +47.560   #kJ/mol 
+Se3U = UO2+2 + H+ + 3 HSe- - 2 H2O
+      log_k -18.27
+      delta_h 47.56 #kJ/mol
 #     Enthalpy of formation: -452.000  kJ/mol  92GRE/FUG
-      -analytic 	-99.37846E-1   00.00000E+0    -24.84232E+2   00.00000E+0    00.00000E+0    
+      -analytic -99.37846E-1 00E+0 -24.84232E+2 00E+0 00E+0
 
 SeO3(cr)
-SeO3 = +2.000H+       +1.000SeO4-2   -1.000H2O      
-      log_k       +20.36            
-      delta_h     -154.570  #kJ/mol 
+SeO3 = 2 H+ + SeO4-2 - H2O
+      log_k 20.36
+      delta_h -154.57 #kJ/mol
 #     Enthalpy of formation: -163.100  kJ/mol  05OLI/NOL
-      -analytic 	-67.19502E-1   00.00000E+0    80.73753E+2    00.00000E+0    00.00000E+0    
+      -analytic -67.19502E-1 00E+0 80.73753E+2 00E+0 00E+0
 
 SeU(cr)
-SeU = +1.000U+4      -1.000H+       +2.000e-       +1.000HSe-     
-      log_k       +37.34            
-      delta_h     -304.900  #kJ/mol 
+SeU = U+4 - H+ + 2 e- + HSe-
+      log_k 37.34
+      delta_h -304.9 #kJ/mol
 #     Enthalpy of formation: -272.000  kJ/mol  05OLI/NOL
-      -analytic 	-16.07619E+0   00.00000E+0    15.92604E+3    00.00000E+0    00.00000E+0    
+      -analytic -16.07619E+0 00E+0 15.92604E+3 00E+0 00E+0
 
 Si(cr)
-Si = +4.000H+       +4.000e-       +1.000H4(SiO4) -4.000H2O      
-      log_k       +63.19            
-      delta_h     -317.874  #kJ/mol 
+Si = 4 H+ + 4 e- + H4(SiO4) - 4 H2O
+      log_k 63.19
+      delta_h -317.874 #kJ/mol
 #     Enthalpy of formation: +0.000    kJ/mol  89COX/WAG
-      -analytic 	75.00866E-1    00.00000E+0    16.60372E+3    00.00000E+0    00.00000E+0    
+      -analytic 75.00866E-1 00E+0 16.60372E+3 00E+0 00E+0
 
 Siderite
-Fe(CO3) = +1.000Fe+2     +1.000CO3-2    
-      log_k       -10.68            
-      delta_h     -12.916   #kJ/mol 
+Fe(CO3) = Fe+2 + CO3-2
+      log_k -10.68
+      delta_h -12.916 #kJ/mol
 #     Enthalpy of formation: -752.609  kJ/mol  13LEM/BER
-      -analytic 	-12.94279E+0   00.00000E+0    67.46497E+1    00.00000E+0    00.00000E+0    
-      -Vm       29.380
+      -analytic -12.94279E+0 00E+0 67.46497E+1 00E+0 00E+0
+      -Vm 29.38
 
 Siderophyllite
-KFe2Al3Si2O10(OH)2 = +1.000K+       +2.000Fe+2     +3.000Al+3     -14.000H+      +2.000H4(SiO4) +4.000H2O      
-      log_k       +40.60            
-      delta_h     -485.368  #kJ/mol 
+KFe2Al3Si2O10(OH)2 = K+ + 2 Fe+2 + 3 Al+3 - 14 H+ + 2 H4(SiO4) + 4 H2O
+      log_k 40.6
+      delta_h -485.368 #kJ/mol
 #     Enthalpy of formation: -5628.270 kJ/mol  90HOL/POW
-      -analytic 	-44.43282E+0   00.00000E+0    25.35254E+3    00.00000E+0    00.00000E+0    
-      -Vm       150.630
+      -analytic -44.43282E+0 00E+0 25.35254E+3 00E+0 00E+0
+      -Vm 150.63
 
 SiO2(am)
-SiO2 = +1.000H4(SiO4) -2.000H2O      
-      log_k       -2.71             #00GUN/ARN
-      delta_h     +13.522   #kJ/mol 
-#     Enthalpy of formation: -903.057  kJ/mol  
-      -analytic 	-34.10473E-2   00.00000E+0    -70.63033E+1   00.00000E+0    00.00000E+0    
-      -Vm       29.000
+SiO2 = H4(SiO4) - 2 H2O
+      log_k -2.71 #00GUN/ARN
+      delta_h 13.522 #kJ/mol
+#     Enthalpy of formation: -903.057  kJ/mol
+      -analytic -34.10473E-2 00E+0 -70.63033E+1 00E+0 00E+0
+      -Vm 29
 
 Sm(cr)
-Sm = +1.000Sm+3     +3.000e-       
-      log_k       +116.62           
-      delta_h     -691.198  #kJ/mol 
+Sm = Sm+3 + 3 e-
+      log_k 116.62
+      delta_h -691.198 #kJ/mol
 #     Enthalpy of formation: +0.000    kJ/mol  79ROB/HEM
-      -analytic 	-44.72692E-1   00.00000E+0    36.10379E+3    00.00000E+0    00.00000E+0    
+      -analytic -44.72692E-1 00E+0 36.10379E+3 00E+0 00E+0
 
 Sm(OH)3(am)
-Sm(OH)3 = +1.000Sm+3     -3.000H+       +3.000H2O      
-      log_k       +17.85            #98DIA/RAG
-      -analytic 	17.85000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+Sm(OH)3 = Sm+3 - 3 H+ + 3 H2O
+      log_k 17.85 #98DIA/RAG
+      -analytic 17.85E+0 00E+0 00E+0 00E+0 00E+0
 
 Sm(OH)3(s)
-Sm(OH)3 = +1.000Sm+3     -3.000H+       +3.000H2O      
-      log_k       +16.13            #98DIA/RAG
-      -analytic 	16.13000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+Sm(OH)3 = Sm+3 - 3 H+ + 3 H2O
+      log_k 16.13 #98DIA/RAG
+      -analytic 16.13E+0 00E+0 00E+0 00E+0 00E+0
 
 Sm2(CO3)3(s)
-Sm2(CO3)3 = +2.000Sm+3     +3.000CO3-2    
-      log_k       -34.50            #95SPA/BRU
-      -analytic 	-34.50000E+0   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+Sm2(CO3)3 = 2 Sm+3 + 3 CO3-2
+      log_k -34.5 #95SPA/BRU
+      -analytic -34.5E+0 00E+0 00E+0 00E+0 00E+0
 
 Sm2(SO4)3(s)
-Sm2(SO4)3 = +2.000Sm+3     +3.000SO4-2    
-      log_k       -9.80             #95SPA/BRU
-      delta_h     -211.316  #kJ/mol 
+Sm2(SO4)3 = 2 Sm+3 + 3 SO4-2
+      log_k -9.8 #95SPA/BRU
+      delta_h -211.316 #kJ/mol
 #     Enthalpy of formation: -3899.100 kJ/mol  82WAG/EVA
-      -analytic 	-46.82097E+0   00.00000E+0    11.03780E+3    00.00000E+0    00.00000E+0    
+      -analytic -46.82097E+0 00E+0 11.0378E+3 00E+0 00E+0
 
 Sm2O3(s)
-Sm2O3 = +2.000Sm+3     -6.000H+       +3.000H2O      
-      log_k       +43.11            
-      delta_h     -355.036  #kJ/mol 
-#     Enthalpy of formation: -1884.849 kJ/mol  
-      -analytic 	-19.08964E+0   00.00000E+0    18.54482E+3    00.00000E+0    00.00000E+0    
+Sm2O3 = 2 Sm+3 - 6 H+ + 3 H2O
+      log_k 43.11
+      delta_h -355.036 #kJ/mol
+#     Enthalpy of formation: -1884.849 kJ/mol
+      -analytic -19.08964E+0 00E+0 18.54482E+3 00E+0 00E+0
 
 SmCl3:6H2O(s)
-SmCl3:6H2O = +1.000Sm+3     +3.000Cl-      +6.000H2O      
-      log_k       +4.80             #96FAL/REA
-      delta_h     -38.319   #kJ/mol 
-#     Enthalpy of formation: -2869.096 kJ/mol  
-      -analytic 	-19.13201E-1   00.00000E+0    20.01541E+2    00.00000E+0    00.00000E+0    
+SmCl3:6H2O = Sm+3 + 3 Cl- + 6 H2O
+      log_k 4.8 #96FAL/REA
+      delta_h -38.319 #kJ/mol
+#     Enthalpy of formation: -2869.096 kJ/mol
+      -analytic -19.13201E-1 00E+0 20.01541E+2 00E+0 00E+0
 
 SmCO3OH(cr)
-SmOHCO3 = +1.000Sm+3     -1.000H+       +1.000CO3-2    +1.000H2O      
-      log_k       -10.23            
-      delta_h     -38.858   #kJ/mol 
+SmOHCO3 = Sm+3 - H+ + CO3-2 + H2O
+      log_k -10.23
+      delta_h -38.858 #kJ/mol
 #     Enthalpy of formation: -1613.400 kJ/mol  05ROR/FUG
-      -analytic 	-17.03763E+0   00.00000E+0    20.29695E+2    00.00000E+0    00.00000E+0    
+      -analytic -17.03763E+0 00E+0 20.29695E+2 00E+0 00E+0
 
 SmCO3OH:0.5H2O(s)
-SmOHCO3:0.5H2O = +1.000Sm+3     -1.000H+       +1.000CO3-2    +1.500H2O      
-      log_k       -7.31             
-      delta_h     -51.073   #kJ/mol 
+SmOHCO3:0.5H2O = Sm+3 - H+ + CO3-2 + 1.5 H2O
+      log_k -7.31
+      delta_h -51.073 #kJ/mol
 #     Enthalpy of formation: -1744.100 kJ/mol  05ROR/FUG
-      -analytic 	-16.25761E+0   00.00000E+0    26.67729E+2    00.00000E+0    00.00000E+0    
+      -analytic -16.25761E+0 00E+0 26.67729E+2 00E+0 00E+0
 
 Smectite MX80
-Na0.409K0.024Ca0.009(Si3.738Al0.262)(Al1.598Mg0.214Fe0.173Fe0.035)O10(OH)2 = +0.009Ca+2     +0.214Mg+2     +0.024K+       +0.409Na+      +0.173Fe+3     +0.035Fe+2     +1.860Al+3     -7.048H+       +3.738H4(SiO4) -2.952H2O      
-      log_k       +5.26             
-      delta_h     -184.222  #kJ/mol 
+Na0.409K0.024Ca0.009(Si3.738Al0.262)(Al1.598Mg0.214Fe0.173Fe0.035)O10(OH)2 = 0.009 Ca+2 + 0.214 Mg+2 + 0.024 K+ + 0.409 Na+ + 0.173 Fe+3 + 0.035 Fe+2 + 1.86 Al+3 - 7.048 H+ + 3.738 H4(SiO4) - 2.952 H2O
+      log_k 5.26
+      delta_h -184.222 #kJ/mol
 #     Enthalpy of formation: -5656.370 kJ/mol  12GAI/BLA
-      -analytic 	-27.01431E+0   00.00000E+0    96.22585E+2    00.00000E+0    00.00000E+0    
-      -Vm       134.920
+      -analytic -27.01431E+0 00E+0 96.22585E+2 00E+0 00E+0
+      -Vm 134.92
 
 Smectite_MX80(3.989H2O)
-(Ca0.009Na0.409K0.024)(Si3.738Al0.262)(Al1.598Fe0.173Fe0.035Mg0.214)O10(OH)2:3.989H2O = +0.009Ca+2     +0.214Mg+2     +0.024K+       +0.409Na+      +0.173Fe+3     +0.035Fe+2     +1.860Al+3     -7.048H+       +3.738H4(SiO4) +1.037H2O      
-      log_k       +1.75             
-      delta_h     -157.438  #kJ/mol 
+(Ca0.009Na0.409K0.024)(Si3.738Al0.262)(Al1.598Fe0.173Fe0.035Mg0.214)O10(OH)2:3.989H2O = 0.009 Ca+2 + 0.214 Mg+2 + 0.024 K+ + 0.409 Na+ + 0.173 Fe+3 + 0.035 Fe+2 + 1.86 Al+3 - 7.048 H+ + 3.738 H4(SiO4) + 1.037 H2O
+      log_k 1.75
+      delta_h -157.438 #kJ/mol
 #     Enthalpy of formation: -6823.330 kJ/mol  12GAI/BLA
-      -analytic 	-25.83195E+0   00.00000E+0    82.23559E+2    00.00000E+0    00.00000E+0    
-      -Vm       207.000
+      -analytic -25.83195E+0 00E+0 82.23559E+2 00E+0 00E+0
+      -Vm 207
 
 Smectite_MX80(5.189H2O)
-(Ca0.009Na0.409K0.024)(Si3.738Al0.262)(Al1.598Fe0.173Fe0.035Mg0.214)O10(OH)2:5.189H2O = +0.009Ca+2     +0.214Mg+2     +0.024K+       +0.409Na+      +0.173Fe+3     +0.035Fe+2     +1.860Al+3     -7.048H+       +3.738H4(SiO4) +2.237H2O      
-      log_k       +1.41             
-      delta_h     -149.344  #kJ/mol 
+(Ca0.009Na0.409K0.024)(Si3.738Al0.262)(Al1.598Fe0.173Fe0.035Mg0.214)O10(OH)2:5.189H2O = 0.009 Ca+2 + 0.214 Mg+2 + 0.024 K+ + 0.409 Na+ + 0.173 Fe+3 + 0.035 Fe+2 + 1.86 Al+3 - 7.048 H+ + 3.738 H4(SiO4) + 2.237 H2O
+      log_k 1.41
+      delta_h -149.344 #kJ/mol
 #     Enthalpy of formation: -7174.420 kJ/mol  12GAI/BLA
-      -analytic 	-24.75395E+0   00.00000E+0    78.00780E+2    00.00000E+0    00.00000E+0    
-      -Vm       228.690
+      -analytic -24.75395E+0 00E+0 78.0078E+2 00E+0 00E+0
+      -Vm 228.69
 
 SmF3:0.5H2O(s)
-SmF3:0.5H2O = +1.000Sm+3     +3.000F-       +0.500H2O      
-      log_k       -17.50            #95SPA/BRU
-      -analytic 	-17.50000E+0   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+SmF3:0.5H2O = Sm+3 + 3 F- + 0.5 H2O
+      log_k -17.5 #95SPA/BRU
+      -analytic -17.5E+0 00E+0 00E+0 00E+0 00E+0
 
 SmPO4:H2O(am)
-SmPO4:H2O = +1.000Sm+3     -2.000H+       +1.000H2(PO4)- +1.000H2O      
-      log_k       -5.00             #05CET/WOO
-      delta_h     -26.479   #kJ/mol 
+SmPO4:H2O = Sm+3 - 2 H+ + H2(PO4)- + H2O
+      log_k -5 #05CET/WOO
+      delta_h -26.479 #kJ/mol
 #     Enthalpy of formation: -2253.149 kJ/mol  05CET/WOO
-      -analytic 	-96.38922E-1   00.00000E+0    13.83094E+2    00.00000E+0    00.00000E+0    
+      -analytic -96.38922E-1 00E+0 13.83094E+2 00E+0 00E+0
 
 SmPO4:H2O(cr)
-SmPO4:H2O = +1.000Sm+3     -2.000H+       +1.000H2(PO4)- +1.000H2O      
-      log_k       -6.67             #97LIU/BYR
-      -analytic 	-66.70000E-1   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+SmPO4:H2O = Sm+3 - 2 H+ + H2(PO4)- + H2O
+      log_k -6.67 #97LIU/BYR
+      -analytic -66.7E-1 00E+0 00E+0 00E+0 00E+0
 
 Sn(cr,alfa)
-Sn = +1.000Sn+2     +2.000e-       
-      log_k       +4.82             
-      delta_h     -7.637    #kJ/mol 
+Sn = Sn+2 + 2 e-
+      log_k 4.82
+      delta_h -7.637 #kJ/mol
 #     Enthalpy of formation: -1.980    kJ/mol  12GAM/GAJ
-      -analytic 	34.82055E-1    00.00000E+0    39.89083E+1    00.00000E+0    00.00000E+0    
+      -analytic 34.82055E-1 00E+0 39.89083E+1 00E+0 00E+0
 
 Sn(cr,beta)
-Sn = +1.000Sn+2     +2.000e-       
-      log_k       +4.80             
-      delta_h     -9.617    #kJ/mol 
+Sn = Sn+2 + 2 e-
+      log_k 4.8
+      delta_h -9.617 #kJ/mol
 #     Enthalpy of formation: +0.000    kJ/mol  89COX/WAG
-      -analytic 	31.15174E-1    00.00000E+0    50.23309E+1    00.00000E+0    00.00000E+0    
+      -analytic 31.15174E-1 00E+0 50.23309E+1 00E+0 00E+0
 
 Sn(OH)4(s)
-Sn(OH)4 = +1.000Sn+4     -4.000H+       +4.000H2O      
-      log_k       -1.28             #70BAR/KLI in 01SEB/POT; Uncertainty to cover available data.
-      -analytic 	-12.80000E-1   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+Sn(OH)4 = Sn+4 - 4 H+ + 4 H2O
+      log_k -1.28 #70BAR/KLI in 01SEB/POT; Uncertainty to cover available data.
+      -analytic -12.8E-1 00E+0 00E+0 00E+0 00E+0
 
 Sn(OH)Cl(s)
-Sn(OH)Cl = +1.000Sn+2     -1.000H+       +1.000Cl-      +1.000H2O      
-      log_k       -2.42             #30RAN/MUR recalculated in 99LOT/OCH
-      -analytic 	-24.20000E-1   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+Sn(OH)Cl = Sn+2 - H+ + Cl- + H2O
+      log_k -2.42 #30RAN/MUR recalculated in 99LOT/OCH
+      -analytic -24.2E-1 00E+0 00E+0 00E+0 00E+0
 
 SnO2(am)
-SnO2 = +1.000Sn+4     -4.000H+       +2.000H2O      
-      log_k       -14.77            
-      -analytic 	-14.77000E+0   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+SnO2 = Sn+4 - 4 H+ + 2 H2O
+      log_k -14.77
+      -analytic -14.77E+0 00E+0 00E+0 00E+0 00E+0
 
 SnSe(alfa)
-SnSe = +1.000Sn+2     -1.000H+       +1.000HSe-     
-      log_k       -21.67            
-      delta_h     +114.183  #kJ/mol 
+SnSe = Sn+2 - H+ + HSe-
+      log_k -21.67
+      delta_h 114.183 #kJ/mol
 #     Enthalpy of formation: -109.500  kJ/mol  05OLI/NOL
-      -analytic 	-16.65997E-1   00.00000E+0    -59.64193E+2   00.00000E+0    00.00000E+0    
+      -analytic -16.65997E-1 00E+0 -59.64193E+2 00E+0 00E+0
 
 SnSe2(s)
-SnSe2 = +1.000Sn+2     -2.000H+       -2.000e-       +2.000HSe-     
-      log_k       -30.79            
-      delta_h     +133.883  #kJ/mol 
+SnSe2 = Sn+2 - 2 H+ - 2 e- + 2 HSe-
+      log_k -30.79
+      delta_h 133.883 #kJ/mol
 #     Enthalpy of formation: -114.900  kJ/mol  05OLI/NOL
-      -analytic 	-73.34705E-1   00.00000E+0    -69.93196E+2   00.00000E+0    00.00000E+0    
+      -analytic -73.34705E-1 00E+0 -69.93196E+2 00E+0 00E+0
 
 Soddyite
-(UO2)2SiO4:2H2O = +2.000UO2+2    -4.000H+       +1.000H4(SiO4) +2.000H2O      
-      log_k       +5.75             #20GRE/GAO
-      -analytic 	57.50000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+(UO2)2SiO4:2H2O = 2 UO2+2 - 4 H+ + H4(SiO4) + 2 H2O
+      log_k 5.75 #20GRE/GAO
+      -analytic 57.5E-1 00E+0 00E+0 00E+0 00E+0
 
 Sodium-compreignacite
-Na2(UO2)6O4(OH)6:7H2O = +2.000Na+      +6.000UO2+2    -14.000H+      +17.000H2O     
-      log_k       +39.40            #08GOR/FEI
-      delta_h     -517.390  #kJ/mol 
+Na2(UO2)6O4(OH)6:7H2O = 2 Na+ + 6 UO2+2 - 14 H+ + 17 H2O
+      log_k 39.4 #08GOR/FEI
+      delta_h -517.39 #kJ/mol
 #     Enthalpy of formation: -10936.400kJ/mol  06KUB/HEL
-      -analytic 	-51.24284E+0   00.00000E+0    27.02516E+3    00.00000E+0    00.00000E+0    
+      -analytic -51.24284E+0 00E+0 27.02516E+3 00E+0 00E+0
 
 Sphaerocobaltite
-CoCO3 = +1.000Co+2     +1.000CO3-2    
-      log_k       -11.20            #99GRA2
-      delta_h     -9.421    #kJ/mol 
-#     Enthalpy of formation: -723.409  kJ/mol  
-      -analytic 	-12.85049E+0   00.00000E+0    49.20931E+1    00.00000E+0    00.00000E+0    
+CoCO3 = Co+2 + CO3-2
+      log_k -11.2 #99GRA2
+      delta_h -9.421 #kJ/mol
+#     Enthalpy of formation: -723.409  kJ/mol
+      -analytic -12.85049E+0 00E+0 49.20931E+1 00E+0 00E+0
 
 Sr(cr)
-Sr = +1.000Sr+2     +2.000e-       
-      log_k       +98.79            
-      delta_h     -550.900  #kJ/mol 
+Sr = Sr+2 + 2 e-
+      log_k 98.79
+      delta_h -550.9 #kJ/mol
 #     Enthalpy of formation: +0.000    kJ/mol  98CHA
-      -analytic 	22.76463E-1    00.00000E+0    28.77551E+3    00.00000E+0    00.00000E+0    
+      -analytic 22.76463E-1 00E+0 28.77551E+3 00E+0 00E+0
 
 Sr(HPO4)(s)
-Sr(HPO4) = +1.000Sr+2     -1.000H+       +1.000H2(PO4)- 
-      log_k       +0.28             #97MAR/SMI
-      delta_h     -19.487   #kJ/mol 
-#     Enthalpy of formation: -1834.013 kJ/mol  
-      -analytic 	-31.33976E-1   00.00000E+0    10.17877E+2    00.00000E+0    00.00000E+0    
+Sr(HPO4) = Sr+2 - H+ + H2(PO4)-
+      log_k 0.28 #97MAR/SMI
+      delta_h -19.487 #kJ/mol
+#     Enthalpy of formation: -1834.013 kJ/mol
+      -analytic -31.33976E-1 00E+0 10.17877E+2 00E+0 00E+0
 
 Sr(NO3)2(cr)
-Sr(NO3)2 = +1.000Sr+2     +2.000NO3-     
-      log_k       +0.40             
-      delta_h     +17.760   #kJ/mol 
+Sr(NO3)2 = Sr+2 + 2 NO3-
+      log_k 0.4
+      delta_h 17.76 #kJ/mol
 #     Enthalpy of formation: -982.360  kJ/mol  92GRE/FUG
-      -analytic 	35.11418E-1    00.00000E+0    -92.76694E+1   00.00000E+0    00.00000E+0    
+      -analytic 35.11418E-1 00E+0 -92.76694E+1 00E+0 00E+0
 
 Sr(NO3)2:2H2O(s)
-Sr(NO3)2:2H2O = +1.000Sr+2     +2.000NO3-     +2.000H2O      
-      log_k       +0.05             #25/08/1994
-      -analytic 	50.00000E-3    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+Sr(NO3)2:2H2O = Sr+2 + 2 NO3- + 2 H2O
+      log_k 0.05 #25/08/1994
+      -analytic 50E-3 00E+0 00E+0 00E+0 00E+0
 
 Sr(NO3)2:4H2O(s)
-Sr(NO3)2:4H2O = +1.000Sr+2     +2.000NO3-     +4.000H2O      
-      log_k       -0.87             #96FAL/REA
-      -analytic 	-87.00000E-2   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+Sr(NO3)2:4H2O = Sr+2 + 2 NO3- + 4 H2O
+      log_k -0.87 #96FAL/REA
+      -analytic -87E-2 00E+0 00E+0 00E+0 00E+0
 
 Sr(OH)2(s)
-Sr(OH)2 = +1.000Sr+2     -2.000H+       +2.000H2O      
-      log_k       +27.51            
-      delta_h     -153.670  #kJ/mol 
+Sr(OH)2 = Sr+2 - 2 H+ + 2 H2O
+      log_k 27.51
+      delta_h -153.67 #kJ/mol
 #     Enthalpy of formation: -968.890  kJ/mol  98CHA
-      -analytic 	58.81716E-2    00.00000E+0    80.26743E+2    00.00000E+0    00.00000E+0    
+      -analytic 58.81716E-2 00E+0 80.26743E+2 00E+0 00E+0
 
 Sr(OH)2:8H2O(s)
-Sr(OH)2:8H2O = +1.000Sr+2     -2.000H+       +10.000H2O     
-      log_k       +24.32            #98FEL/DIX
-      delta_h     -57.000   #kJ/mol 
+Sr(OH)2:8H2O = Sr+2 - 2 H+ + 10 H2O
+      log_k 24.32 #98FEL/DIX
+      delta_h -57 #kJ/mol
 #     Enthalpy of formation: -3352.200 kJ/mol  82WAG/EVA
-      -analytic 	14.33403E+0    00.00000E+0    29.77317E+2    00.00000E+0    00.00000E+0    
+      -analytic 14.33403E+0 00E+0 29.77317E+2 00E+0 00E+0
 
 Sr(SeO3)(cr)
-Sr(SeO3) = +1.000Sr+2     +1.000SeO3-2   
-      log_k       -6.30             #05OLI/NOL
-      delta_h     -6.160    #kJ/mol 
+Sr(SeO3) = Sr+2 + SeO3-2
+      log_k -6.3 #05OLI/NOL
+      delta_h -6.16 #kJ/mol
 #     Enthalpy of formation: -1051.900 kJ/mol  05OLI/NOL
-      -analytic 	-73.79186E-1   00.00000E+0    32.17592E+1    00.00000E+0    00.00000E+0    
+      -analytic -73.79186E-1 00E+0 32.17592E+1 00E+0 00E+0
 
 Sr(SeO4)(s)
-Sr(SeO4) = +1.000Sr+2     +1.000SeO4-2   
-      log_k       -4.35             #Original source 59SEL/ZUB recalculated in 05OLI/NOL
-      delta_h     -21.841   #kJ/mol 
-#     Enthalpy of formation: -1132.559 kJ/mol  
-      -analytic 	-81.76379E-1   00.00000E+0    11.40835E+2    00.00000E+0    00.00000E+0    
+Sr(SeO4) = Sr+2 + SeO4-2
+      log_k -4.35 #Original source 59SEL/ZUB recalculated in 05OLI/NOL
+      delta_h -21.841 #kJ/mol
+#     Enthalpy of formation: -1132.559 kJ/mol
+      -analytic -81.76379E-1 00E+0 11.40835E+2 00E+0 00E+0
 
 Sr2SiO4(s)
-Sr2SiO4 = +2.000Sr+2     -4.000H+       +1.000H4(SiO4) 
-      log_k       +43.25            
-      -analytic 	43.25000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+Sr2SiO4 = 2 Sr+2 - 4 H+ + H4(SiO4)
+      log_k 43.25
+      -analytic 43.25E+0 00E+0 00E+0 00E+0 00E+0
 
 Sr3(AsO4)2(s)
-Sr3(AsO4)2 = +3.000Sr+2     +2.000AsO4-3   
-      log_k       -16.08            
-      delta_h     -109.504  #kJ/mol 
-#     Enthalpy of formation: -3319.478 kJ/mol  
-      -analytic 	-35.26428E+0   00.00000E+0    57.19792E+2    00.00000E+0    00.00000E+0    
+Sr3(AsO4)2 = 3 Sr+2 + 2 AsO4-3
+      log_k -16.08
+      delta_h -109.504 #kJ/mol
+#     Enthalpy of formation: -3319.478 kJ/mol
+      -analytic -35.26428E+0 00E+0 57.19792E+2 00E+0 00E+0
 
 Sr3(PO4)2(s)
-Sr3(PO4)2 = +3.000Sr+2     -4.000H+       +2.000H2(PO4)- 
-      log_k       +10.53            #06BLA/IGN
-      delta_h     -147.900  #kJ/mol 
+Sr3(PO4)2 = 3 Sr+2 - 4 H+ + 2 H2(PO4)-
+      log_k 10.53 #06BLA/IGN
+      delta_h -147.9 #kJ/mol
 #     Enthalpy of formation: -4110.000 kJ/mol  97KHA/JEM
-      -analytic 	-15.38097E+0   00.00000E+0    77.25355E+2    00.00000E+0    00.00000E+0    
+      -analytic -15.38097E+0 00E+0 77.25355E+2 00E+0 00E+0
 
 Sr5(PO4)3(OH)(s)
-Sr5(PO4)3(OH) = +5.000Sr+2     -7.000H+       +3.000H2(PO4)- +1.000H2O      
-      log_k       +7.17             #05KIM/PAR
-      delta_h     -261.630  #kJ/mol 
+Sr5(PO4)3(OH) = 5 Sr+2 - 7 H+ + 3 H2(PO4)- + H2O
+      log_k 7.17 #05KIM/PAR
+      delta_h -261.63 #kJ/mol
 #     Enthalpy of formation: -6686.500 kJ/mol  95JEM/CHE
-      -analytic 	-38.66561E+0   00.00000E+0    13.66589E+3    00.00000E+0    00.00000E+0    
+      -analytic -38.66561E+0 00E+0 13.66589E+3 00E+0 00E+0
 
 SrBr2(s)
-SrBr2 = +1.000Sr+2     +2.000Br-      
-      log_k       +12.50            #96FAL/REA
-      -analytic 	12.50000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+SrBr2 = Sr+2 + 2 Br-
+      log_k 12.5 #96FAL/REA
+      -analytic 12.5E+0 00E+0 00E+0 00E+0 00E+0
 
 SrBr2:6H2O(s)
-SrBr2:6H2O = +1.000Sr+2     +2.000Br-      +6.000H2O      
-      log_k       +2.82             #96FAL/REA
-      -analytic 	28.20000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+SrBr2:6H2O = Sr+2 + 2 Br- + 6 H2O
+      log_k 2.82 #96FAL/REA
+      -analytic 28.2E-1 00E+0 00E+0 00E+0 00E+0
 
 SrBr2:H2O(s)
-SrBr2:H2O = +1.000Sr+2     +2.000Br-      +1.000H2O      
-      log_k       +8.80             #96FAL/REA
-      -analytic 	88.00000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+SrBr2:H2O = Sr+2 + 2 Br- + H2O
+      log_k 8.8 #96FAL/REA
+      -analytic 88E-1 00E+0 00E+0 00E+0 00E+0
 
 SrCl2(s)
-SrCl2 = +1.000Sr+2     +2.000Cl-      
-      log_k       +8.12             
-      delta_h     -56.210   #kJ/mol 
+SrCl2 = Sr+2 + 2 Cl-
+      log_k 8.12
+      delta_h -56.21 #kJ/mol
 #     Enthalpy of formation: -828.850  kJ/mol  98CHA
-      -analytic 	-17.27569E-1   00.00000E+0    29.36053E+2    00.00000E+0    00.00000E+0    
+      -analytic -17.27569E-1 00E+0 29.36053E+2 00E+0 00E+0
 
 SrCl2:2H2O(s)
-SrCl2:2H2O = +1.000Sr+2     +2.000Cl-      +2.000H2O      
-      log_k       +3.47             
-      delta_h     -18.720   #kJ/mol 
+SrCl2:2H2O = Sr+2 + 2 Cl- + 2 H2O
+      log_k 3.47
+      delta_h -18.72 #kJ/mol
 #     Enthalpy of formation: -1438.000 kJ/mol  82WAG/EVA
-      -analytic 	19.03968E-2    00.00000E+0    97.78137E+1    00.00000E+0    00.00000E+0    
+      -analytic 19.03968E-2 00E+0 97.78137E+1 00E+0 00E+0
 
 SrCl2:6H2O(s)
-SrCl2:6H2O = +1.000Sr+2     +2.000Cl-      +6.000H2O      
-      log_k       +1.61             
-      delta_h     +23.760   #kJ/mol 
+SrCl2:6H2O = Sr+2 + 2 Cl- + 6 H2O
+      log_k 1.61
+      delta_h 23.76 #kJ/mol
 #     Enthalpy of formation: -2623.800 kJ/mol  82WAG/EVA
-      -analytic 	57.72573E-1    00.00000E+0    -12.41071E+2   00.00000E+0    00.00000E+0    
+      -analytic 57.72573E-1 00E+0 -12.41071E+2 00E+0 00E+0
 
 SrCl2:H2O(s)
-SrCl2:H2O = +1.000Sr+2     +2.000Cl-      +1.000H2O      
-      log_k       +4.91             
-      delta_h     -34.090   #kJ/mol 
+SrCl2:H2O = Sr+2 + 2 Cl- + H2O
+      log_k 4.91
+      delta_h -34.09 #kJ/mol
 #     Enthalpy of formation: -1136.800 kJ/mol  82WAG/EVA
-      -analytic 	-10.62312E-1   00.00000E+0    17.80645E+2    00.00000E+0    00.00000E+0    
+      -analytic -10.62312E-1 00E+0 17.80645E+2 00E+0 00E+0
 
 SrCrO4(s)
-SrCrO4 = +1.000Sr+2     +1.000CrO4-2   
-      log_k       -4.65             #97MAR/SMI
-      delta_h     -10.125   #kJ/mol 97MAR/SMI
-#     Enthalpy of formation: -1419.775 kJ/mol  
-      -analytic 	-64.23824E-1   00.00000E+0    52.88656E+1    00.00000E+0    00.00000E+0    
+SrCrO4 = Sr+2 + CrO4-2
+      log_k -4.65 #97MAR/SMI
+      delta_h -10.125 #kJ/mol 97MAR/SMI
+#     Enthalpy of formation: -1419.775 kJ/mol
+      -analytic -64.23824E-1 00E+0 52.88656E+1 00E+0 00E+0
 
 SrF2(cr)
-SrF2 = +1.000Sr+2     +2.000F-       
-      log_k       -8.54             #96FAL/REA
-      -analytic 	-85.40000E-1   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+SrF2 = Sr+2 + 2 F-
+      log_k -8.54 #96FAL/REA
+      -analytic -85.4E-1 00E+0 00E+0 00E+0 00E+0
 
 SrMoO4(s)
-SrMoO4 = +1.000Sr+2     +1.000MoO4-2   
-      log_k       -6.59             #54RAO in 74OHA/KEN
-      -analytic 	-65.90000E-1   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+SrMoO4 = Sr+2 + MoO4-2
+      log_k -6.59 #54RAO in 74OHA/KEN
+      -analytic -65.9E-1 00E+0 00E+0 00E+0 00E+0
 
 SrO(cr)
-SrO = +1.000Sr+2     -2.000H+       +1.000H2O      
-      log_k       +41.98            
-      delta_h     -244.690  #kJ/mol 
+SrO = Sr+2 - 2 H+ + H2O
+      log_k 41.98
+      delta_h -244.69 #kJ/mol
 #     Enthalpy of formation: -592.040  kJ/mol  98CHA
-      -analytic 	-88.78479E-2   00.00000E+0    12.78105E+3    00.00000E+0    00.00000E+0    
+      -analytic -88.78479E-2 00E+0 12.78105E+3 00E+0 00E+0
 
 SrS(s)
-SrS = +1.000Sr+2     -1.000H+       +1.000HS-      
-      log_k       +14.68            
-      delta_h     -93.570   #kJ/mol 
+SrS = Sr+2 - H+ + HS-
+      log_k 14.68
+      delta_h -93.57 #kJ/mol
 #     Enthalpy of formation: -473.630  kJ/mol  82WAG/EVA
-      -analytic 	-17.12760E-1   00.00000E+0    48.87501E+2    00.00000E+0    00.00000E+0    
+      -analytic -17.1276E-1 00E+0 48.87501E+2 00E+0 00E+0
 
 SrSiO3(s)
-SrSiO3 = +1.000Sr+2     -2.000H+       +1.000H4(SiO4) -1.000H2O      
-      log_k       +13.16            
-      delta_h     -80.278   #kJ/mol 
+SrSiO3 = Sr+2 - 2 H+ + H4(SiO4) - H2O
+      log_k 13.16
+      delta_h -80.278 #kJ/mol
 #     Enthalpy of formation: -1645.986 kJ/mol  74NAU/RYZ
-      -analytic 	-90.41019E-2   00.00000E+0    41.93212E+2    00.00000E+0    00.00000E+0    
+      -analytic -90.41019E-2 00E+0 41.93212E+2 00E+0 00E+0
 
 SrZrSi2O7(cr)
-SrZrSi2O7 = +1.000Sr+2     -6.000H+       +2.000H4(SiO4) +1.000Zr+4     -1.000H2O      
-      log_k       +5.20             
-      delta_h     -155.158  #kJ/mol 
+SrZrSi2O7 = Sr+2 - 6 H+ + 2 H4(SiO4) + Zr+4 - H2O
+      log_k 5.2
+      delta_h -155.158 #kJ/mol
 #     Enthalpy of formation: -3640.800 kJ/mol  05BRO/CUR
-      -analytic 	-21.98251E+0   00.00000E+0    81.04467E+2    00.00000E+0    00.00000E+0    
+      -analytic -21.98251E+0 00E+0 81.04467E+2 00E+0 00E+0
 
 Stellerite
-Ca2Al4Si14O36:14H2O = +2.000Ca+2     +4.000Al+3     -16.000H+      +14.000H4(SiO4) -6.000H2O      
-      log_k       +6.92             
-      delta_h     -325.096  #kJ/mol 
+Ca2Al4Si14O36:14H2O = 2 Ca+2 + 4 Al+3 - 16 H+ + 14 H4(SiO4) - 6 H2O
+      log_k 6.92
+      delta_h -325.096 #kJ/mol
 #     Enthalpy of formation: -21656.240kJ/mol  01FRI/NEU
-      -analytic 	-50.03437E+0   00.00000E+0    16.98095E+3    00.00000E+0    00.00000E+0    
-      -Vm       666.500
+      -analytic -50.03437E+0 00E+0 16.98095E+3 00E+0 00E+0
+      -Vm 666.5
 
 Stibnite
-Sb2S3 = +3.000H+       +3.000HS-      +2.000Sb(OH)3  -6.000H2O      
-      log_k       -56.03            
-      delta_h     +269.694  #kJ/mol 
+Sb2S3 = 3 H+ + 3 HS- + 2 Sb(OH)3 - 6 H2O
+      log_k -56.03
+      delta_h 269.694 #kJ/mol
 #     Enthalpy of formation: -151.400  kJ/mol  95ROB/HEM
-      -analytic 	-87.81639E-1   00.00000E+0    -14.08710E+3   00.00000E+0    00.00000E+0    
+      -analytic -87.81639E-1 00E+0 -14.0871E+3 00E+0 00E+0
 
 Stilbite
-NaCa2(Al5Si13)O36:16H2O = +2.000Ca+2     +1.000Na+      +5.000Al+3     -20.000H+      +13.000H4(SiO4) 
-      log_k       +22.97            
-      delta_h     -434.152  #kJ/mol 
+NaCa2(Al5Si13)O36:16H2O = 2 Ca+2 + Na+ + 5 Al+3 - 20 H+ + 13 H4(SiO4)
+      log_k 22.97
+      delta_h -434.152 #kJ/mol
 #     Enthalpy of formation: -22579.710kJ/mol  01FRI/NEU
-      -analytic 	-53.09017E+0   00.00000E+0    22.67734E+3    00.00000E+0    00.00000E+0    
-      -Vm       664.700
+      -analytic -53.09017E+0 00E+0 22.67734E+3 00E+0 00E+0
+      -Vm 664.7
 
 Stilleite
-ZnSe = +1.000Zn+2     -1.000H+       +1.000HSe-     
-      log_k       -12.05            
-      delta_h     +36.910   #kJ/mol 
+ZnSe = Zn+2 - H+ + HSe-
+      log_k -12.05
+      delta_h 36.91 #kJ/mol
 #     Enthalpy of formation: -176.000  kJ/mol  05OLI/NOL
-      -analytic 	-55.83646E-1   00.00000E+0    -19.27944E+2   00.00000E+0    00.00000E+0    
+      -analytic -55.83646E-1 00E+0 -19.27944E+2 00E+0 00E+0
 
 Stratlingite
-Ca2Al2SiO3(OH)8:4H2O = +2.000Ca+2     +2.000Al+3     -10.000H+      +1.000H4(SiO4) +11.000H2O     
-      log_k       +49.66            #10BLA/BOU2
-      delta_h     -397.949  #kJ/mol 
-#     Enthalpy of formation: -6370.171 kJ/mol  
-      -analytic 	-20.05767E+0   00.00000E+0    20.78632E+3    00.00000E+0    00.00000E+0    
-      -Vm       215.630
+Ca2Al2SiO3(OH)8:4H2O = 2 Ca+2 + 2 Al+3 - 10 H+ + H4(SiO4) + 11 H2O
+      log_k 49.66 #10BLA/BOU2
+      delta_h -397.949 #kJ/mol
+#     Enthalpy of formation: -6370.171 kJ/mol
+      -analytic -20.05767E+0 00E+0 20.78632E+3 00E+0 00E+0
+      -Vm 215.63
 
 Strontianite
-Sr(CO3)  = +1.000Sr+2     +1.000CO3-2    
-      log_k       -9.27             #84BUS/PLU
-      delta_h     -0.366    #kJ/mol 
-#     Enthalpy of formation: -1225.765 kJ/mol  
-      -analytic 	-93.34120E-1   00.00000E+0    19.11751E+0    00.00000E+0    00.00000E+0    
+Sr(CO3) = Sr+2 + CO3-2
+      log_k -9.27 #84BUS/PLU
+      delta_h -0.366 #kJ/mol
+#     Enthalpy of formation: -1225.765 kJ/mol
+      -analytic -93.3412E-1 00E+0 19.11751E+0 00E+0 00E+0
 
 Sudoite
-Mg2Al4Si3O10(OH)8 = +2.000Mg+2     +4.000Al+3     -16.000H+      +3.000H4(SiO4) +6.000H2O      
-      log_k       +37.93            
-      delta_h     -530.892  #kJ/mol 
+Mg2Al4Si3O10(OH)8 = 2 Mg+2 + 4 Al+3 - 16 H+ + 3 H4(SiO4) + 6 H2O
+      log_k 37.93
+      delta_h -530.892 #kJ/mol
 #     Enthalpy of formation: -8655.270 kJ/mol  05VID/PAR
-      -analytic 	-55.07829E+0   00.00000E+0    27.73042E+3    00.00000E+0    00.00000E+0    
-      -Vm       205.100
+      -analytic -55.07829E+0 00E+0 27.73042E+3 00E+0 00E+0
+      -Vm 205.1
 
 Sylvite
-KCl = +1.000K+       +1.000Cl-      
-      log_k       +0.87             
-      delta_h     +17.460   #kJ/mol 
+KCl = K+ + Cl-
+      log_k 0.87
+      delta_h 17.46 #kJ/mol
 #     Enthalpy of formation: -436.680  kJ/mol  98CHA
-      -analytic 	39.28861E-1    00.00000E+0    -91.19993E+1   00.00000E+0    00.00000E+0    
-      -Vm       37.520
+      -analytic 39.28861E-1 00E+0 -91.19993E+1 00E+0 00E+0
+      -Vm 37.52
 
 Syngenite
-K2Ca(SO4)2:6H2O = +1.000Ca+2     +2.000K+       +2.000SO4-2    +6.000H2O      
-      log_k       -7.45             #84HAR/MOL
-      -analytic 	-74.50000E-1   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+K2Ca(SO4)2:6H2O = Ca+2 + 2 K+ + 2 SO4-2 + 6 H2O
+      log_k -7.45 #84HAR/MOL
+      -analytic -74.5E-1 00E+0 00E+0 00E+0 00E+0
 
 Tachyhydrite
-Mg2CaCl6:12H2O = +1.000Ca+2     +2.000Mg+2     +6.000Cl-      +12.000H2O     
-      log_k       +17.38            #84HAR/MOL
-      -analytic 	17.38000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+Mg2CaCl6:12H2O = Ca+2 + 2 Mg+2 + 6 Cl- + 12 H2O
+      log_k 17.38 #84HAR/MOL
+      -analytic 17.38E+0 00E+0 00E+0 00E+0 00E+0
 
 Talc
-Mg3Si4O10(OH)2 = +3.000Mg+2     -6.000H+       +4.000H4(SiO4) -4.000H2O      
-      log_k       +24.92            
-      delta_h     -210.356  #kJ/mol 
+Mg3Si4O10(OH)2 = 3 Mg+2 - 6 H+ + 4 H4(SiO4) - 4 H2O
+      log_k 24.92
+      delta_h -210.356 #kJ/mol
 #     Enthalpy of formation: -5892.100 kJ/mol  01KAH/MAR
-      -analytic 	-11.93279E+0   00.00000E+0    10.98766E+3    00.00000E+0    00.00000E+0    
-      -Vm       136.200
+      -analytic -11.93279E+0 00E+0 10.98766E+3 00E+0 00E+0
+      -Vm 136.2
 
 Tc(cr)
-Tc = +1.000TcO(OH)2 +4.000H+       +4.000e-       -3.000H2O      
-      log_k       -24.34            
-      delta_h     +108.247  #kJ/mol 
+Tc = TcO(OH)2 + 4 H+ + 4 e- - 3 H2O
+      log_k -24.34
+      delta_h 108.247 #kJ/mol
 #     Enthalpy of formation: +0.000    kJ/mol  99RAR/RAN
-      -analytic 	-53.75940E-1   00.00000E+0    -56.54135E+2   00.00000E+0    00.00000E+0    
+      -analytic -53.7594E-1 00E+0 -56.54135E+2 00E+0 00E+0
 
 Tc2O7(cr)
-Tc2O7 = +2.000H+       +2.000TcO4-    -1.000H2O      
-      log_k       +15.31            
-      delta_h     -46.470   #kJ/mol 
+Tc2O7 = 2 H+ + 2 TcO4- - H2O
+      log_k 15.31
+      delta_h -46.47 #kJ/mol
 #     Enthalpy of formation: -1126.500 kJ/mol  99RAR/RAN
-      -analytic 	71.68805E-1    00.00000E+0    24.27297E+2    00.00000E+0    00.00000E+0    
+      -analytic 71.68805E-1 00E+0 24.27297E+2 00E+0 00E+0
 
 Tc2O7:H2O(s)
-Tc2O7:H2O = +2.000H+       +2.000TcO4-    
-      log_k       +14.11            
-      delta_h     -44.654   #kJ/mol 
+Tc2O7:H2O = 2 H+ + 2 TcO4-
+      log_k 14.11
+      delta_h -44.654 #kJ/mol
 #     Enthalpy of formation: -1414.146 kJ/mol  99RAR/RAN
-      -analytic 	62.86955E-1    00.00000E+0    23.32441E+2    00.00000E+0    00.00000E+0    
+      -analytic 62.86955E-1 00E+0 23.32441E+2 00E+0 00E+0
 
 TcO2(aged)
-TcO2 = +1.000TcO(OH)2 -1.000H2O      
-      log_k       -8.72             #20GRE/GAO
-      -analytic 	-87.20000E-1   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+TcO2 = TcO(OH)2 - H2O
+      log_k -8.72 #20GRE/GAO
+      -analytic -87.2E-1 00E+0 00E+0 00E+0 00E+0
 
 TcO2(cr)
-TcO2 = +1.000TcO(OH)2 -1.000H2O      
-      log_k       -9.15             #97NGU/LAN
-      delta_h     -5.613    #kJ/mol 
+TcO2 = TcO(OH)2 - H2O
+      log_k -9.15 #97NGU/LAN
+      delta_h -5.613 #kJ/mol
 #     Enthalpy of formation: -457.800  kJ/mol  20GRE/GAO
-      -analytic 	-10.13336E+0   00.00000E+0    29.31874E+1    00.00000E+0    00.00000E+0    
+      -analytic -10.13336E+0 00E+0 29.31874E+1 00E+0 00E+0
 
 TcO2(fresh)
-TcO2 = +1.000TcO(OH)2 -1.000H2O      
-      log_k       -7.66             #20GRE/GAO
-      -analytic 	-76.60000E-1   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+TcO2 = TcO(OH)2 - H2O
+      log_k -7.66 #20GRE/GAO
+      -analytic -76.6E-1 00E+0 00E+0 00E+0 00E+0
 
 Th(cr)
-Th = +1.000Th+4     +4.000e-       
-      log_k       +123.47           
-      delta_h     -768.700  #kJ/mol 
+Th = Th+4 + 4 e-
+      log_k 123.47
+      delta_h -768.7 #kJ/mol
 #     Enthalpy of formation: +0.000    kJ/mol  09RAN/FUG
-      -analytic 	-11.20046E+0   00.00000E+0    40.15200E+3    00.00000E+0    00.00000E+0    
+      -analytic -11.20046E+0 00E+0 40.152E+3 00E+0 00E+0
 
 Th(HPO4)2(s)
-Th(HPO4)2 = +1.000Th+4     -2.000H+       +2.000H2(PO4)- 
-      log_k       -16.11            #Estimated from An(IV) correlations
-      -analytic 	-16.11000E+0   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+Th(HPO4)2 = Th+4 - 2 H+ + 2 H2(PO4)-
+      log_k -16.11 #Estimated from An(IV) correlations
+      -analytic -16.11E+0 00E+0 00E+0 00E+0 00E+0
 
 Th(SO4)2:9H2O(cr)
-Th(SO4)2:9H2O = +1.000Th+4     +2.000SO4-2    +9.000H2O      
-      log_k       -11.25            #09RAN/FUG
-      -analytic 	-11.25000E+0   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+Th(SO4)2:9H2O = Th+4 + 2 SO4-2 + 9 H2O
+      log_k -11.25 #09RAN/FUG
+      -analytic -11.25E+0 00E+0 00E+0 00E+0 00E+0
 
 Thenardite
-Na2SO4 = +2.000Na+      +1.000SO4-2    
-      log_k       -0.36             
-      delta_h     -2.200    #kJ/mol 
+Na2SO4 = 2 Na+ + SO4-2
+      log_k -0.36
+      delta_h -2.2 #kJ/mol
 #     Enthalpy of formation: -1387.820 kJ/mol  98CHA
-      -analytic 	-74.54235E-2   00.00000E+0    11.49140E+1    00.00000E+0    00.00000E+0    
-      -Vm       53.330
+      -analytic -74.54235E-2 00E+0 11.4914E+1 00E+0 00E+0
+      -Vm 53.33
 
 Thermonatrite
-Na2(CO3):H2O = +2.000Na+      +1.000CO3-2    +1.000H2O      
-      log_k       +0.48             #84HAR/MOL
-      delta_h     -12.040   #kJ/mol 
+Na2(CO3):H2O = 2 Na+ + CO3-2 + H2O
+      log_k 0.48 #84HAR/MOL
+      delta_h -12.04 #kJ/mol
 #     Enthalpy of formation: -1429.700 kJ/mol  82VAN
-      -analytic 	-16.29317E-1   00.00000E+0    62.88930E+1    00.00000E+0    00.00000E+0    
+      -analytic -16.29317E-1 00E+0 62.8893E+1 00E+0 00E+0
 
 ThF4(cr)
-ThF4 = +1.000Th+4     +4.000F-       
-      log_k       -30.63            
-      delta_h     +74.611   #kJ/mol 
-#     Enthalpy of formation: -2184.710 kJ/mol  
-      -analytic 	-17.55871E+0   00.00000E+0    -38.97204E+2   00.00000E+0    00.00000E+0    
+ThF4 = Th+4 + 4 F-
+      log_k -30.63
+      delta_h 74.611 #kJ/mol
+#     Enthalpy of formation: -2184.710 kJ/mol
+      -analytic -17.55871E+0 00E+0 -38.97204E+2 00E+0 00E+0
 
 ThO2(aged)
-ThO2 = +1.000Th+4     -4.000H+       +2.000H2O      
-      log_k       +8.50             #09RAN/FUG
-      -analytic 	85.00000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+ThO2 = Th+4 - 4 H+ + 2 H2O
+      log_k 8.5 #09RAN/FUG
+      -analytic 85E-1 00E+0 00E+0 00E+0 00E+0
 
 ThO2(coll)
-ThO2 = +1.000Th+4     -4.000H+       +2.000H2O      
-      log_k       +11.10            #09RAN/FUG
-      -analytic 	11.10000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+ThO2 = Th+4 - 4 H+ + 2 H2O
+      log_k 11.1 #09RAN/FUG
+      -analytic 11.1E+0 00E+0 00E+0 00E+0 00E+0
 
 ThO2(cr)
-ThO2 = +1.000Th+4     -4.000H+       +2.000H2O      
-      log_k       +1.77             
-      delta_h     -113.960  #kJ/mol 
+ThO2 = Th+4 - 4 H+ + 2 H2O
+      log_k 1.77
+      delta_h -113.96 #kJ/mol
 #     Enthalpy of formation: -1226.400 kJ/mol  09RAN/FUG
-      -analytic 	-18.19493E+0   00.00000E+0    59.52545E+2    00.00000E+0    00.00000E+0    
+      -analytic -18.19493E+0 00E+0 59.52545E+2 00E+0 00E+0
 
 ThO2(fresh)
-ThO2 = +1.000Th+4     -4.000H+       +2.000H2O      
-      log_k       +9.30             #09RAN/FUG
-      -analytic 	93.00000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+ThO2 = Th+4 - 4 H+ + 2 H2O
+      log_k 9.3 #09RAN/FUG
+      -analytic 93E-1 00E+0 00E+0 00E+0 00E+0
 
 ThO2(mcr)
-ThO2 = +1.000Th+4     -4.000H+       +2.000H2O      
-      log_k       +3.00             #09RAN/FUG
-      -analytic 	30.00000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+ThO2 = Th+4 - 4 H+ + 2 H2O
+      log_k 3 #09RAN/FUG
+      -analytic 30E-1 00E+0 00E+0 00E+0 00E+0
 
 Tobermorite-11A
-Ca5Si6O16.5(OH):5H2O = +5.000Ca+2     -10.000H+      +6.000H4(SiO4) -1.500H2O      
-      log_k       +65.58            #10BLA/BOU1
-      delta_h     -372.499  #kJ/mol 
+Ca5Si6O16.5(OH):5H2O = 5 Ca+2 - 10 H+ + 6 H4(SiO4) - 1.5 H2O
+      log_k 65.58 #10BLA/BOU1
+      delta_h -372.499 #kJ/mol
 #     Enthalpy of formation: -10680.920kJ/mol  00ZUE/FEH
-      -analytic 	32.09765E-2    00.00000E+0    19.45698E+3    00.00000E+0    00.00000E+0    
-      -Vm       286.190
+      -analytic 32.09765E-2 00E+0 19.45698E+3 00E+0 00E+0
+      -Vm 286.19
 
 Tobermorite-14A
-Ca5Si6O16.5(OH):10H2O = +5.000Ca+2     -10.000H+      +6.000H4(SiO4) +3.500H2O      
-      log_k       +62.94            #10BLA/BOU1
-      delta_h     -307.419  #kJ/mol 
+Ca5Si6O16.5(OH):10H2O = 5 Ca+2 - 10 H+ + 6 H4(SiO4) + 3.5 H2O
+      log_k 62.94 #10BLA/BOU1
+      delta_h -307.419 #kJ/mol
 #     Enthalpy of formation: -12175.150kJ/mol  10BLA/BOU1
-      -analytic 	90.82503E-1    00.00000E+0    16.05761E+3    00.00000E+0    00.00000E+0    
-      -Vm       351.300
+      -analytic 90.82503E-1 00E+0 16.05761E+3 00E+0 00E+0
+      -Vm 351.3
 
 Trevorite
-Fe2NiO4 = +2.000Fe+3     +1.000Ni+2     -8.000H+       +4.000H2O      
-      log_k       +9.43             
-      delta_h     -217.410  #kJ/mol 
-#     Enthalpy of formation: -1081.032 kJ/mol  
-      -analytic 	-28.65860E+0   00.00000E+0    11.35612E+3    00.00000E+0    00.00000E+0    
+Fe2NiO4 = 2 Fe+3 + Ni+2 - 8 H+ + 4 H2O
+      log_k 9.43
+      delta_h -217.41 #kJ/mol
+#     Enthalpy of formation: -1081.032 kJ/mol
+      -analytic -28.6586E+0 00E+0 11.35612E+3 00E+0 00E+0
 
 Troilite
-FeS  = +1.000Fe+2     -1.000H+       +1.000HS-      
-      log_k       -3.99             
-      delta_h     -5.685    #kJ/mol 
+FeS = Fe+2 - H+ + HS-
+      log_k -3.99
+      delta_h -5.685 #kJ/mol
 #     Enthalpy of formation: -100.910  kJ/mol  20LEM/PAL
-      -analytic 	-49.85969E-1   00.00000E+0    29.69482E+1    00.00000E+0    00.00000E+0    
+      -analytic -49.85969E-1 00E+0 29.69482E+1 00E+0 00E+0
 
 Trona
-Na3H(CO3)2:2H2O = +3.000Na+      +1.000H+       +2.000CO3-2    +2.000H2O      
-      log_k       -11.38            #84HAR/MOL
-      delta_h     +38.960   #kJ/mol 
+Na3H(CO3)2:2H2O = 3 Na+ + H+ + 2 CO3-2 + 2 H2O
+      log_k -11.38 #84HAR/MOL
+      delta_h 38.96 #kJ/mol
 #     Enthalpy of formation: -2682.100 kJ/mol  82VAN
-      -analytic 	-45.54501E-1   00.00000E+0    -20.35023E+2   00.00000E+0    00.00000E+0    
+      -analytic -45.54501E-1 00E+0 -20.35023E+2 00E+0 00E+0
 
 Truscottite
-Ca7Si12O29(OH)4:H2O = +7.000Ca+2     -14.000H+      +12.000H4(SiO4) -14.000H2O     
-      log_k       +77.08            
-      delta_h     -479.088  #kJ/mol 
+Ca7Si12O29(OH)4:H2O = 7 Ca+2 - 14 H+ + 12 H4(SiO4) - 14 H2O
+      log_k 77.08
+      delta_h -479.088 #kJ/mol
 #     Enthalpy of formation: -16854.620kJ/mol  10BLA/BOU1
-      -analytic 	-68.52615E-1   00.00000E+0    25.02451E+3    00.00000E+0    00.00000E+0    
-      -Vm       478.730
+      -analytic -68.52615E-1 00E+0 25.02451E+3 00E+0 00E+0
+      -Vm 478.73
 
 U(cr)
-U = +1.000U+4      +4.000e-       
-      log_k       +92.83            
-      delta_h     -591.200  #kJ/mol 
+U = U+4 + 4 e-
+      log_k 92.83
+      delta_h -591.2 #kJ/mol
 #     Enthalpy of formation: +0.000    kJ/mol  92GRE/FUG
-      -analytic 	-10.74379E+0   00.00000E+0    30.88053E+3    00.00000E+0    00.00000E+0    
+      -analytic -10.74379E+0 00E+0 30.88053E+3 00E+0 00E+0
 
 U(HPO4)2:4H2O(s)
-U(HPO4)2:4H2O = +1.000U+4      -2.000H+       +2.000H2(PO4)- +4.000H2O      
-      log_k       -16.07            #92GRE/FUG
-      delta_h     -4.890    #kJ/mol 
-#     Enthalpy of formation: -4334.828 kJ/mol  
-      -analytic 	-16.92669E+0   00.00000E+0    25.54225E+1    00.00000E+0    00.00000E+0    
+U(HPO4)2:4H2O = U+4 - 2 H+ + 2 H2(PO4)- + 4 H2O
+      log_k -16.07 #92GRE/FUG
+      delta_h -4.89 #kJ/mol
+#     Enthalpy of formation: -4334.828 kJ/mol
+      -analytic -16.92669E+0 00E+0 25.54225E+1 00E+0 00E+0
 
 U(OH)2(SO4)(cr)
-U(OH)2(SO4) = +1.000U+4      -2.000H+       +1.000SO4-2    +2.000H2O      
-      log_k       -3.17             #92GRE/FUG
-      -analytic 	-31.70000E-1   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+U(OH)2(SO4) = U+4 - 2 H+ + SO4-2 + 2 H2O
+      log_k -3.17 #92GRE/FUG
+      -analytic -31.7E-1 00E+0 00E+0 00E+0 00E+0
 
 U(SO4)2(cr)
-U(SO4)2 = +1.000U+4      +2.000SO4-2    
-      log_k       -11.68            
-      delta_h     -100.280  #kJ/mol 
+U(SO4)2 = U+4 + 2 SO4-2
+      log_k -11.68
+      delta_h -100.28 #kJ/mol
 #     Enthalpy of formation: -2309.600 kJ/mol  92GRE/FUG
-      -analytic 	-29.24830E+0   00.00000E+0    52.37989E+2    00.00000E+0    00.00000E+0    
+      -analytic -29.2483E+0 00E+0 52.37989E+2 00E+0 00E+0
 
 U(SO4)2:4H2O(cr)
-U(SO4)2:4H2O = +1.000U+4      +2.000SO4-2    +4.000H2O      
-      log_k       -11.71            
-      delta_h     -70.000   #kJ/mol 
+U(SO4)2:4H2O = U+4 + 2 SO4-2 + 4 H2O
+      log_k -11.71
+      delta_h -70 #kJ/mol
 #     Enthalpy of formation: -3483.200 kJ/mol  92GRE/FUG
-      -analytic 	-23.97347E+0   00.00000E+0    36.56355E+2    00.00000E+0    00.00000E+0    
+      -analytic -23.97347E+0 00E+0 36.56355E+2 00E+0 00E+0
 
 U(SO4)2:8H2O(s)
-U(SO4)2:8H2O = +1.000U+4      +2.000SO4-2    +8.000H2O      
-      log_k       -12.77            
-      delta_h     -33.920   #kJ/mol 
+U(SO4)2:8H2O = U+4 + 2 SO4-2 + 8 H2O
+      log_k -12.77
+      delta_h -33.92 #kJ/mol
 #     Enthalpy of formation: -4662.600 kJ/mol  92GRE/FUG
-      -analytic 	-18.71253E+0   00.00000E+0    17.71765E+2    00.00000E+0    00.00000E+0    
+      -analytic -18.71253E+0 00E+0 17.71765E+2 00E+0 00E+0
 
 U2O7Ba(cr)
-U2O7Ba = +1.000Ba+2     +2.000UO2+2    -6.000H+       +3.000H2O      
-      log_k       +21.39            
-      delta_h     -193.090  #kJ/mol 
+U2O7Ba = Ba+2 + 2 UO2+2 - 6 H+ + 3 H2O
+      log_k 21.39
+      delta_h -193.09 #kJ/mol
 #     Enthalpy of formation: -3237.200 kJ/mol  92GRE/FUG
-      -analytic 	-12.43792E+0   00.00000E+0    10.08579E+3    00.00000E+0    00.00000E+0    
+      -analytic -12.43792E+0 00E+0 10.08579E+3 00E+0 00E+0
 
 U2O7Ba2(cr)
-U2O7Ba2 = +2.000Ba+2     +2.000UO2+     -6.000H+       +3.000H2O      
-      log_k       +35.35            
-      delta_h     -237.344  #kJ/mol 
+U2O7Ba2 = 2 Ba+2 + 2 UO2+ - 6 H+ + 3 H2O
+      log_k 35.35
+      delta_h -237.344 #kJ/mol
 #     Enthalpy of formation: -3740.000 kJ/mol  92GRE/FUG
-      -analytic 	-62.30884E-1   00.00000E+0    12.39734E+3    00.00000E+0    00.00000E+0    
+      -analytic -62.30884E-1 00E+0 12.39734E+3 00E+0 00E+0
 
 U2O7Na2(s)
-U2O7Na2 = +2.000Na+      +2.000UO2+2    -6.000H+       +3.000H2O      
-      log_k       +22.60            
-      delta_h     -172.370  #kJ/mol 
+U2O7Na2 = 2 Na+ + 2 UO2+2 - 6 H+ + 3 H2O
+      log_k 22.6
+      delta_h -172.37 #kJ/mol
 #     Enthalpy of formation: -3203.800 kJ/mol  92GRE/FUG
-      -analytic 	-75.97928E-1   00.00000E+0    90.03512E+2    00.00000E+0    00.00000E+0    
+      -analytic -75.97928E-1 00E+0 90.03512E+2 00E+0 00E+0
 
 U3As4(s)
-U3As4 = +3.000UO2+2    +44.000H+      +38.000e-      +4.000AsO4-3   -22.000H2O     
-      log_k       -86.09            
-      delta_h     +398.700  #kJ/mol 
+U3As4 = 3 UO2+2 + 44 H+ + 38 e- + 4 AsO4-3 - 22 H2O
+      log_k -86.09
+      delta_h 398.7 #kJ/mol
 #     Enthalpy of formation: -720.000  kJ/mol  03GUI/FAN
-      -analytic 	-16.24076E+0   00.00000E+0    -20.82555E+3   00.00000E+0    00.00000E+0    
+      -analytic -16.24076E+0 00E+0 -20.82555E+3 00E+0 00E+0
 
 UAs(s)
-UAs = +1.000UO2+2    +12.000H+      +11.000e-      +1.000AsO4-3   -6.000H2O      
-      log_k       -10.48            
-      delta_h     +42.140   #kJ/mol 
+UAs = UO2+2 + 12 H+ + 11 e- + AsO4-3 - 6 H2O
+      log_k -10.48
+      delta_h 42.14 #kJ/mol
 #     Enthalpy of formation: -234.300  kJ/mol  03GUI/FAN
-      -analytic 	-30.97389E-1   00.00000E+0    -22.01125E+2   00.00000E+0    00.00000E+0    
+      -analytic -30.97389E-1 00E+0 -22.01125E+2 00E+0 00E+0
 
 UAs2(s)
-UAs2 = +1.000UO2+2    +20.000H+      +16.000e-      +2.000AsO4-3   -10.000H2O     
-      log_k       -65.68            
-      delta_h     +315.020  #kJ/mol 
+UAs2 = UO2+2 + 20 H+ + 16 e- + 2 AsO4-3 - 10 H2O
+      log_k -65.68
+      delta_h 315.02 #kJ/mol
 #     Enthalpy of formation: -252.000  kJ/mol  03GUI/FAN
-      -analytic 	-10.49087E+0   00.00000E+0    -16.45464E+3   00.00000E+0    00.00000E+0    
+      -analytic -10.49087E+0 00E+0 -16.45464E+3 00E+0 00E+0
 
 UO2(CO3)3Mg2:18H2O(s)
-UO2(CO3)3Mg2:18H2O = +2.000Mg+2     +1.000UO2+2    +3.000CO3-2    +18.000H2O     
-      log_k       -29.01            
-      delta_h     +40.570   #kJ/mol 
+UO2(CO3)3Mg2:18H2O = 2 Mg+2 + UO2+2 + 3 CO3-2 + 18 H2O
+      log_k -29.01
+      delta_h 40.57 #kJ/mol
 #     Enthalpy of formation: -9164.200 kJ/mol  99CHE/EWI
-      -analytic 	-21.90244E+0   00.00000E+0    -21.19119E+2   00.00000E+0    00.00000E+0    
+      -analytic -21.90244E+0 00E+0 -21.19119E+2 00E+0 00E+0
 
 UO2(CO3)3Na4(cr)
-UO2(CO3)3Na4 = +4.000Na+      +1.000UO2+2    +3.000CO3-2    
-      log_k       -27.18            #03GUI/FAN
-      -analytic 	-27.18000E+0   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+UO2(CO3)3Na4 = 4 Na+ + UO2+2 + 3 CO3-2
+      log_k -27.18 #03GUI/FAN
+      -analytic -27.18E+0 00E+0 00E+0 00E+0 00E+0
 
 UO2(HPO4):4H2O(cr)
-UO2(HPO4):4H2O = +1.000UO2+2    -1.000H+       +1.000H2(PO4)- +4.000H2O      
-      log_k       -4.64             #92GRE/FUG
-      delta_h     +5.048    #kJ/mol 
-#     Enthalpy of formation: -3469.967 kJ/mol  
-      -analytic 	-37.55628E-1   00.00000E+0    -26.36754E+1   00.00000E+0    00.00000E+0    
+UO2(HPO4):4H2O = UO2+2 - H+ + H2(PO4)- + 4 H2O
+      log_k -4.64 #92GRE/FUG
+      delta_h 5.048 #kJ/mol
+#     Enthalpy of formation: -3469.967 kJ/mol
+      -analytic -37.55628E-1 00E+0 -26.36754E+1 00E+0 00E+0
 
 UO2(OH)2(beta)
-UO2(OH)2 = +1.000UO2+2    -2.000H+       +2.000H2O      
-      log_k       +4.93             
-      delta_h     -56.860   #kJ/mol 
+UO2(OH)2 = UO2+2 - 2 H+ + 2 H2O
+      log_k 4.93
+      delta_h -56.86 #kJ/mol
 #     Enthalpy of formation: -1533.800 kJ/mol  92GRE/FUG
-      -analytic 	-50.31444E-1   00.00000E+0    29.70005E+2    00.00000E+0    00.00000E+0    
+      -analytic -50.31444E-1 00E+0 29.70005E+2 00E+0 00E+0
 
 UO2(Ox):3H2O(s)
-UO2(Ox):3H2O = +1.000UO2+2    +1.000Ox-2     +3.000H2O      
-      log_k       -8.93             #05HUM/AND
-      delta_h     -5.160    #kJ/mol 05HUM/AND
-#     Enthalpy of formation: -2701.990 kJ/mol  
-      -analytic 	-98.33993E-1   00.00000E+0    26.95256E+1    00.00000E+0    00.00000E+0    
+UO2(Ox):3H2O = UO2+2 + Ox-2 + 3 H2O
+      log_k -8.93 #05HUM/AND
+      delta_h -5.16 #kJ/mol 05HUM/AND
+#     Enthalpy of formation: -2701.990 kJ/mol
+      -analytic -98.33993E-1 00E+0 26.95256E+1 00E+0 00E+0
 
 UO2(SO3)(cr)
-UO2(SO3) = +1.000UO2+2    +1.000SO3-2    
-      log_k       -16.05            
-      delta_h     +10.940   #kJ/mol 
+UO2(SO3) = UO2+2 + SO3-2
+      log_k -16.05
+      delta_h 10.94 #kJ/mol
 #     Enthalpy of formation: -1661.000 kJ/mol  92GRE/FUG
-      -analytic 	-14.13339E+0   00.00000E+0    -57.14360E+1   00.00000E+0    00.00000E+0    
+      -analytic -14.13339E+0 00E+0 -57.1436E+1 00E+0 00E+0
 
 UO2(SO4)(cr)
-UO2(SO4) = +1.000UO2+2    +1.000SO4-2    
-      log_k       +1.89             
-      delta_h     -83.200   #kJ/mol 
+UO2(SO4) = UO2+2 + SO4-2
+      log_k 1.89
+      delta_h -83.2 #kJ/mol
 #     Enthalpy of formation: -1845.140 kJ/mol  92GRE/FUG
-      -analytic 	-12.68601E+0   00.00000E+0    43.45839E+2    00.00000E+0    00.00000E+0    
+      -analytic -12.68601E+0 00E+0 43.45839E+2 00E+0 00E+0
 
 UO2(SO4):2.5H2O(cr)
-UO2(SO4):2.5H2O = +1.000UO2+2    +1.000SO4-2    +2.500H2O      
-      log_k       -1.59             
-      delta_h     -35.915   #kJ/mol 
+UO2(SO4):2.5H2O = UO2+2 + SO4-2 + 2.5 H2O
+      log_k -1.59
+      delta_h -35.915 #kJ/mol
 #     Enthalpy of formation: -2607.000 kJ/mol  92GRE/FUG
-      -analytic 	-78.82038E-1   00.00000E+0    18.75971E+2    00.00000E+0    00.00000E+0    
+      -analytic -78.82038E-1 00E+0 18.75971E+2 00E+0 00E+0
 
 UO2(SO4):3.5H2O(cr)
-UO2(SO4):3.5H2O = +1.000UO2+2    +1.000SO4-2    +3.500H2O      
-      log_k       -1.59             
-      delta_h     -27.145   #kJ/mol 
+UO2(SO4):3.5H2O = UO2+2 + SO4-2 + 3.5 H2O
+      log_k -1.59
+      delta_h -27.145 #kJ/mol
 #     Enthalpy of formation: -2901.600 kJ/mol  92GRE/FUG
-      -analytic 	-63.45600E-1   00.00000E+0    14.17882E+2    00.00000E+0    00.00000E+0    
+      -analytic -63.456E-1 00E+0 14.17882E+2 00E+0 00E+0
 
 UO2(SO4):3H2O(cr)
-UO2(SO4):3H2O = +1.000UO2+2    +1.000SO4-2    +3.000H2O      
-      log_k       -1.50             
-      delta_h     -34.330   #kJ/mol 
+UO2(SO4):3H2O = UO2+2 + SO4-2 + 3 H2O
+      log_k -1.5
+      delta_h -34.33 #kJ/mol
 #     Enthalpy of formation: -2751.500 kJ/mol  92GRE/FUG
-      -analytic 	-75.14358E-1   00.00000E+0    17.93181E+2    00.00000E+0    00.00000E+0    
+      -analytic -75.14358E-1 00E+0 17.93181E+2 00E+0 00E+0
 
 UO2.25(s)
-UO2.25 = +1.000U+4      -4.500H+       -0.500e-       +2.250H2O      
-      log_k       -1.00             
-      delta_h     -106.318  #kJ/mol 
+UO2.25 = U+4 - 4.5 H+ - 0.5 e- + 2.25 H2O
+      log_k -1
+      delta_h -106.318 #kJ/mol
 #     Enthalpy of formation: -1128.000 kJ/mol  92GRE/FUG
-      -analytic 	-19.62611E+0   00.00000E+0    55.53376E+2    00.00000E+0    00.00000E+0    
+      -analytic -19.62611E+0 00E+0 55.53376E+2 00E+0 00E+0
 
 UO2.34(beta)
-UO2.34 = +1.000U+4      -4.680H+       -0.680e-       +2.340H2O      
-      log_k       +0.95             
-      delta_h     -119.042  #kJ/mol 
+UO2.34 = U+4 - 4.68 H+ - 0.68 e- + 2.34 H2O
+      log_k 0.95
+      delta_h -119.042 #kJ/mol
 #     Enthalpy of formation: -1141.000 kJ/mol  03GUI/FAN
-      -analytic 	-19.90526E+0   00.00000E+0    62.17997E+2    00.00000E+0    00.00000E+0    
+      -analytic -19.90526E+0 00E+0 62.17997E+2 00E+0 00E+0
 
 UO2.67(s)
-UO2.67 = +1.000U+4      -5.340H+       -1.340e-       +2.670H2O      
-      log_k       +7.00             
-      delta_h     -162.766  #kJ/mol 
+UO2.67 = U+4 - 5.34 H+ - 1.34 e- + 2.67 H2O
+      log_k 7
+      delta_h -162.766 #kJ/mol
 #     Enthalpy of formation: -1191.600 kJ/mol  92GRE/FUG
-      -analytic 	-21.51538E+0   00.00000E+0    85.01860E+2    00.00000E+0    00.00000E+0    
+      -analytic -21.51538E+0 00E+0 85.0186E+2 00E+0 00E+0
 
 UO2:2H2O(am)
-UO2:2H2O = +1.000U+4      -4.000H+       +4.000H2O      
-      log_k       +1.50             #20GRE/GAO
-      -analytic 	15.00000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+UO2:2H2O = U+4 - 4 H+ + 4 H2O
+      log_k 1.5 #20GRE/GAO
+      -analytic 15E-1 00E+0 00E+0 00E+0 00E+0
 
 UO3(alfa)
-UO3 = +1.000UO2+2    -2.000H+       +1.000H2O      
-      log_k       +9.52             
-      delta_h     -92.420   #kJ/mol 
+UO3 = UO2+2 - 2 H+ + H2O
+      log_k 9.52
+      delta_h -92.42 #kJ/mol
 #     Enthalpy of formation: -1212.410 kJ/mol  03GUI/FAN
-      -analytic 	-66.71289E-1   00.00000E+0    48.27433E+2    00.00000E+0    00.00000E+0    
+      -analytic -66.71289E-1 00E+0 48.27433E+2 00E+0 00E+0
 
 UO3(beta)
-UO3 = +1.000UO2+2    -2.000H+       +1.000H2O      
-      log_k       +8.30             
-      delta_h     -84.530   #kJ/mol 
+UO3 = UO2+2 - 2 H+ + H2O
+      log_k 8.3
+      delta_h -84.53 #kJ/mol
 #     Enthalpy of formation: -1220.300 kJ/mol  92GRE/FUG
-      -analytic 	-65.09020E-1   00.00000E+0    44.15309E+2    00.00000E+0    00.00000E+0    
+      -analytic -65.0902E-1 00E+0 44.15309E+2 00E+0 00E+0
 
 UO3:0.9H2O(s)
-UO3:0.9H2O = +1.000UO2+2    -2.000H+       +1.900H2O      
-      log_k       +5.00             
-      delta_h     -55.777   #kJ/mol 
+UO3:0.9H2O = UO2+2 - 2 H+ + 1.9 H2O
+      log_k 5
+      delta_h -55.777 #kJ/mol
 #     Enthalpy of formation: -1506.300 kJ/mol  92GRE/FUG
-      -analytic 	-47.71711E-1   00.00000E+0    29.13436E+2    00.00000E+0    00.00000E+0    
+      -analytic -47.71711E-1 00E+0 29.13436E+2 00E+0 00E+0
 
 UO3Na(s)
-UO3Na = +1.000Na+      +1.000UO2+     -2.000H+       +1.000H2O      
-      log_k       +8.34             
-      delta_h     -56.397   #kJ/mol 
+UO3Na = Na+ + UO2+ - 2 H+ + H2O
+      log_k 8.34
+      delta_h -56.397 #kJ/mol
 #     Enthalpy of formation: -1494.900 kJ/mol  92GRE/FUG
-      -analytic 	-15.40330E-1   00.00000E+0    29.45820E+2    00.00000E+0    00.00000E+0    
+      -analytic -15.4033E-1 00E+0 29.4582E+2 00E+0 00E+0
 
 UO4Ba(s)
-UO4Ba = +1.000Ba+2     +1.000UO2+2    -4.000H+       +2.000H2O      
-      log_k       +17.64            
-      delta_h     -131.660  #kJ/mol 
+UO4Ba = Ba+2 + UO2+2 - 4 H+ + 2 H2O
+      log_k 17.64
+      delta_h -131.66 #kJ/mol
 #     Enthalpy of formation: -1993.800 kJ/mol  92GRE/FUG
-      -analytic 	-54.25842E-1   00.00000E+0    68.77081E+2    00.00000E+0    00.00000E+0    
+      -analytic -54.25842E-1 00E+0 68.77081E+2 00E+0 00E+0
 
 UO4Ca(cr)
-UO4Ca = +1.000Ca+2     +1.000UO2+2    -4.000H+       +2.000H2O      
-      log_k       +15.93            
-      delta_h     -131.360  #kJ/mol 
+UO4Ca = Ca+2 + UO2+2 - 4 H+ + 2 H2O
+      log_k 15.93
+      delta_h -131.36 #kJ/mol
 #     Enthalpy of formation: -2002.300 kJ/mol  92GRE/FUG
-      -analytic 	-70.83284E-1   00.00000E+0    68.61411E+2    00.00000E+0    00.00000E+0    
+      -analytic -70.83284E-1 00E+0 68.61411E+2 00E+0 00E+0
 
 UO4Li2(s)
-UO4Li2 = +1.000UO2+2    -4.000H+       +2.000H2O      +2.000Li+      
-      log_k       +27.94            
-      delta_h     -179.400  #kJ/mol 
+UO4Li2 = UO2+2 - 4 H+ + 2 H2O + 2 Li+
+      log_k 27.94
+      delta_h -179.4 #kJ/mol
 #     Enthalpy of formation: -1968.200 kJ/mol  92GRE/FUG
-      -analytic 	-34.89531E-1   00.00000E+0    93.70715E+2    00.00000E+0    00.00000E+0    
+      -analytic -34.89531E-1 00E+0 93.70715E+2 00E+0 00E+0
 
 UO4Mg(cr)
-UO4Mg = +1.000Mg+2     +1.000UO2+2    -4.000H+       +2.000H2O      
-      log_k       +23.23            
-      delta_h     -200.360  #kJ/mol 
+UO4Mg = Mg+2 + UO2+2 - 4 H+ + 2 H2O
+      log_k 23.23
+      delta_h -200.36 #kJ/mol
 #     Enthalpy of formation: -1857.300 kJ/mol  92GRE/FUG
-      -analytic 	-11.87157E+0   00.00000E+0    10.46553E+3    00.00000E+0    00.00000E+0    
+      -analytic -11.87157E+0 00E+0 10.46553E+3 00E+0 00E+0
 
 UO4Na2(alfa)
-UO4Na2 = +2.000Na+      +1.000UO2+2    -4.000H+       +2.000H2O      
-      log_k       +30.03            
-      delta_h     -173.640  #kJ/mol 
+UO4Na2 = 2 Na+ + UO2+2 - 4 H+ + 2 H2O
+      log_k 30.03
+      delta_h -173.64 #kJ/mol
 #     Enthalpy of formation: -1897.700 kJ/mol  92GRE/FUG
-      -analytic 	-39.04222E-2   00.00000E+0    90.69849E+2    00.00000E+0    00.00000E+0    
+      -analytic -39.04222E-2 00E+0 90.69849E+2 00E+0 00E+0
 
 UO4Na3(cr)
-UO4Na3 = +3.000Na+      +1.000UO2+     -4.000H+       +2.000H2O      
-      log_k       +56.28            
-      delta_h     -293.807  #kJ/mol 
+UO4Na3 = 3 Na+ + UO2+ - 4 H+ + 2 H2O
+      log_k 56.28
+      delta_h -293.807 #kJ/mol
 #     Enthalpy of formation: -2024.000 kJ/mol  92GRE/FUG
-      -analytic 	48.07223E-1    00.00000E+0    15.34661E+3    00.00000E+0    00.00000E+0    
+      -analytic 48.07223E-1 00E+0 15.34661E+3 00E+0 00E+0
 
 UO4Sr(alfa)
-UO4Sr = +1.000Sr+2     +1.000UO2+2    -4.000H+       +2.000H2O      
-      log_k       +19.16            
-      delta_h     -151.960  #kJ/mol 
+UO4Sr = Sr+2 + UO2+2 - 4 H+ + 2 H2O
+      log_k 19.16
+      delta_h -151.96 #kJ/mol
 #     Enthalpy of formation: -1989.600 kJ/mol  92GRE/FUG
-      -analytic 	-74.62249E-1   00.00000E+0    79.37424E+2    00.00000E+0    00.00000E+0    
+      -analytic -74.62249E-1 00E+0 79.37424E+2 00E+0 00E+0
 
 UO6Ba3(cr)
-UO6Ba3 = +3.000Ba+2     +1.000UO2+2    -8.000H+       +4.000H2O      
-      log_k       +92.70            
-      delta_h     -556.320  #kJ/mol 
+UO6Ba3 = 3 Ba+2 + UO2+2 - 8 H+ + 4 H2O
+      log_k 92.7
+      delta_h -556.32 #kJ/mol
 #     Enthalpy of formation: -3210.400 kJ/mol  92GRE/FUG
-      -analytic 	-47.63080E-1   00.00000E+0    29.05862E+3    00.00000E+0    00.00000E+0    
+      -analytic -47.6308E-1 00E+0 29.05862E+3 00E+0 00E+0
 
 Uraninite
-UO2 = +1.000U+4      -4.000H+       +2.000H2O      
-      log_k       -4.85             
-      delta_h     -77.860   #kJ/mol 
+UO2 = U+4 - 4 H+ + 2 H2O
+      log_k -4.85
+      delta_h -77.86 #kJ/mol
 #     Enthalpy of formation: -1085.000 kJ/mol  92GRE/FUG
-      -analytic 	-18.49049E+0   00.00000E+0    40.66911E+2    00.00000E+0    00.00000E+0    
+      -analytic -18.49049E+0 00E+0 40.66911E+2 00E+0 00E+0
 
 Uranophane
-Ca(UO2)2(SiO3OH)2:5H2O = +1.000Ca+2     +2.000UO2+2    -6.000H+       +2.000H4(SiO4) +5.000H2O      
-      log_k       +11.52            #20GRE/GAO
-      -analytic 	11.52000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+Ca(UO2)2(SiO3OH)2:5H2O = Ca+2 + 2 UO2+2 - 6 H+ + 2 H4(SiO4) + 5 H2O
+      log_k 11.52 #20GRE/GAO
+      -analytic 11.52E+0 00E+0 00E+0 00E+0 00E+0
 
 US2(cr)
-US2 = +1.000U+4      -2.000H+       +2.000HS-      
-      log_k       -2.43             
-      delta_h     -103.400  #kJ/mol 
+US2 = U+4 - 2 H+ + 2 HS-
+      log_k -2.43
+      delta_h -103.4 #kJ/mol
 #     Enthalpy of formation: -520.400  kJ/mol  92GRE/FUG
-      -analytic 	-20.54490E+0   00.00000E+0    54.00958E+2    00.00000E+0    00.00000E+0    
+      -analytic -20.5449E+0 00E+0 54.00958E+2 00E+0 00E+0
 
 USe2(beta)
-USe2 = +1.000U+4      -2.000H+       +2.000HSe-     
-      log_k       +2.82             
-      delta_h     -135.600  #kJ/mol 
+USe2 = U+4 - 2 H+ + 2 HSe-
+      log_k 2.82
+      delta_h -135.6 #kJ/mol
 #     Enthalpy of formation: -427.000  kJ/mol  92GRE/FUG
-      -analytic 	-20.93610E+0   00.00000E+0    70.82881E+2    00.00000E+0    00.00000E+0    
+      -analytic -20.9361E+0 00E+0 70.82881E+2 00E+0 00E+0
 
 Vaesite
-NiS2 = +1.000Ni+2     -2.000H+       -2.000e-       +2.000HS-      
-      log_k       -17.97            
-      delta_h     +40.388   #kJ/mol 
+NiS2 = Ni+2 - 2 H+ - 2 e- + 2 HS-
+      log_k -17.97
+      delta_h 40.388 #kJ/mol
 #     Enthalpy of formation: -128.000  kJ/mol  05GAM/BUG
-      -analytic 	-10.89433E+0   00.00000E+0    -21.09612E+2   00.00000E+0    00.00000E+0    
+      -analytic -10.89433E+0 00E+0 -21.09612E+2 00E+0 00E+0
 
 Valentinite
-Sb2O3 = +2.000Sb(OH)3  -3.000H2O      
-      log_k       -8.48             
-      delta_h     +18.474   #kJ/mol 
+Sb2O3 = 2 Sb(OH)3 - 3 H2O
+      log_k -8.48
+      delta_h 18.474 #kJ/mol
 #     Enthalpy of formation: -708.770  kJ/mol  62MAH in 03ZOT/SHI
-      -analytic 	-52.43494E-1   00.00000E+0    -96.49642E+1   00.00000E+0    00.00000E+0    
+      -analytic -52.43494E-1 00E+0 -96.49642E+1 00E+0 00E+0
 
 Vaterite
-CaCO3 = +1.000Ca+2     +1.000CO3-2    
-      log_k       -7.90             
-      delta_h     -14.930   #kJ/mol 
+CaCO3 = Ca+2 + CO3-2
+      log_k -7.9
+      delta_h -14.93 #kJ/mol
 #     Enthalpy of formation: -1203.300 kJ/mol  87GAR/PAR
-      -analytic 	-10.51562E+0   00.00000E+0    77.98482E+1    00.00000E+0    00.00000E+0    
+      -analytic -10.51562E+0 00E+0 77.98482E+1 00E+0 00E+0
 
 Vermiculite_SO
-(Ca0.445)(Si2.778Al1.222)(Al0.216Fe0.226Fe0.028Mg2.475)O10(OH)2 = +0.445Ca+2     +2.475Mg+2     +0.226Fe+3     +0.028Fe+2     +1.438Al+3     -10.888H+      +2.778H4(SiO4) +0.888H2O      
-      log_k       +45.88            
-      delta_h     -464.124  #kJ/mol 
+(Ca0.445)(Si2.778Al1.222)(Al0.216Fe0.226Fe0.028Mg2.475)O10(OH)2 = 0.445 Ca+2 + 2.475 Mg+2 + 0.226 Fe+3 + 0.028 Fe+2 + 1.438 Al+3 - 10.888 H+ + 2.778 H4(SiO4) + 0.888 H2O
+      log_k 45.88
+      delta_h -464.124 #kJ/mol
 #     Enthalpy of formation: -6034.410 kJ/mol  13GAI/BLA
-      -analytic 	-35.43103E+0   00.00000E+0    24.24288E+3    00.00000E+0    00.00000E+0    
-      -Vm       148.360
+      -analytic -35.43103E+0 00E+0 24.24288E+3 00E+0 00E+0
+      -Vm 148.36
 
 Vermiculite-Ca
-Ca0.43Mg3Si3.14Al0.86O10(OH)2 = +0.430Ca+2     +3.000Mg+2     +0.860Al+3     -9.440H+       +3.140H4(SiO4) -0.560H2O      
-      log_k       +39.55            
-      delta_h     -377.538  #kJ/mol 
+Ca0.43Mg3Si3.14Al0.86O10(OH)2 = 0.43 Ca+2 + 3 Mg+2 + 0.86 Al+3 - 9.44 H+ + 3.14 H4(SiO4) - 0.56 H2O
+      log_k 39.55
+      delta_h -377.538 #kJ/mol
 #     Enthalpy of formation: -6148.060 kJ/mol  15BLA/VIE
-      -analytic 	-26.59182E+0   00.00000E+0    19.72018E+3    00.00000E+0    00.00000E+0    
-      -Vm       149.800
+      -analytic -26.59182E+0 00E+0 19.72018E+3 00E+0 00E+0
+      -Vm 149.8
 
 Vermiculite-K
-K0.86Mg3.00Si3.14Al0.86O10(OH)2 = +3.000Mg+2     +0.860K+       +0.860Al+3     -9.440H+       +3.140H4(SiO4) -0.560H2O      
-      log_k       +37.44            
-      delta_h     -335.539  #kJ/mol 
+K0.86Mg3Si3.14Al0.86O10(OH)2 = 3 Mg+2 + 0.86 K+ + 0.86 Al+3 - 9.44 H+ + 3.14 H4(SiO4) - 0.56 H2O
+      log_k 37.44
+      delta_h -335.539 #kJ/mol
 #     Enthalpy of formation: -6173.410 kJ/mol  15BLA/VIE
-      -analytic 	-21.34391E+0   00.00000E+0    17.52642E+3    00.00000E+0    00.00000E+0    
-      -Vm       147.560
+      -analytic -21.34391E+0 00E+0 17.52642E+3 00E+0 00E+0
+      -Vm 147.56
 
 Vermiculite-Mg
-Mg0.43Mg3Si3.14Al0.86O10(OH)2 = +3.430Mg+2     +0.860Al+3     -9.440H+       +3.140H4(SiO4) -0.560H2O      
-      log_k       +38.04            
-      delta_h     -379.808  #kJ/mol 
+Mg0.43Mg3Si3.14Al0.86O10(OH)2 = 3.43 Mg+2 + 0.86 Al+3 - 9.44 H+ + 3.14 H4(SiO4) - 0.56 H2O
+      log_k 38.04
+      delta_h -379.808 #kJ/mol
 #     Enthalpy of formation: -6113.110 kJ/mol  15BLA/VIE
-      -analytic 	-28.49951E+0   00.00000E+0    19.83875E+3    00.00000E+0    00.00000E+0    
-      -Vm       139.690
+      -analytic -28.49951E+0 00E+0 19.83875E+3 00E+0 00E+0
+      -Vm 139.69
 
 Vermiculite-Na
-Na0.86Mg3.00Si3.14Al0.86O10(OH)2 = +3.000Mg+2     +0.860Na+      +0.860Al+3     -9.440H+       +3.140H4(SiO4) -0.560H2O      
-      log_k       +38.39            
-      delta_h     -355.541  #kJ/mol 
+Na0.86Mg3Si3.14Al0.86O10(OH)2 = 3 Mg+2 + 0.86 Na+ + 0.86 Al+3 - 9.44 H+ + 3.14 H4(SiO4) - 0.56 H2O
+      log_k 38.39
+      delta_h -355.541 #kJ/mol
 #     Enthalpy of formation: -6143.260 kJ/mol  15BLA/VIE
-      -analytic 	-23.89811E+0   00.00000E+0    18.57120E+3    00.00000E+0    00.00000E+0    
-      -Vm       145.710
+      -analytic -23.89811E+0 00E+0 18.5712E+3 00E+0 00E+0
+      -Vm 145.71
 
 Vivianite
-Fe3(PO4)2:8H2O = +3.000Fe+2     -4.000H+       +2.000H2(PO4)- +8.000H2O      
-      log_k       +3.12             #20LEM/PAL
-      -analytic 	31.20000E-1    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+Fe3(PO4)2:8H2O = 3 Fe+2 - 4 H+ + 2 H2(PO4)- + 8 H2O
+      log_k 3.12 #20LEM/PAL
+      -analytic 31.2E-1 00E+0 00E+0 00E+0 00E+0
 
 Wairakite
-CaAl2Si4O12:2H2O = +1.000Ca+2     +2.000Al+3     -8.000H+       +4.000H4(SiO4) -2.000H2O      
-      log_k       +14.42            
-      delta_h     -246.216  #kJ/mol 
+CaAl2Si4O12:2H2O = Ca+2 + 2 Al+3 - 8 H+ + 4 H4(SiO4) - 2 H2O
+      log_k 14.42
+      delta_h -246.216 #kJ/mol
 #     Enthalpy of formation: -6646.700 kJ/mol  96KIS/NAV
-      -analytic 	-28.71519E+0   00.00000E+0    12.86076E+3    00.00000E+0    00.00000E+0    
-      -Vm       193.560
+      -analytic -28.71519E+0 00E+0 12.86076E+3 00E+0 00E+0
+      -Vm 193.56
 
 Witherite
-Ba(CO3) = +1.000Ba+2     +1.000CO3-2    
-      log_k       -8.56             #86BUS/PLU
-      delta_h     +2.941    #kJ/mol 86BUS/PLU
-#     Enthalpy of formation: -1212.971 kJ/mol  
-      -analytic 	-80.44759E-1   00.00000E+0    -15.36191E+1   00.00000E+0    00.00000E+0    
+Ba(CO3) = Ba+2 + CO3-2
+      log_k -8.56 #86BUS/PLU
+      delta_h 2.941 #kJ/mol 86BUS/PLU
+#     Enthalpy of formation: -1212.971 kJ/mol
+      -analytic -80.44759E-1 00E+0 -15.36191E+1 00E+0 00E+0
 
 Xonotlite
-Ca6Si6O17(OH)2 = +6.000Ca+2     -12.000H+      +6.000H4(SiO4) -5.000H2O      
-      log_k       +91.34            #10BLA/BOU1
-      delta_h     -573.864  #kJ/mol 
+Ca6Si6O17(OH)2 = 6 Ca+2 - 12 H+ + 6 H4(SiO4) - 5 H2O
+      log_k 91.34 #10BLA/BOU1
+      delta_h -573.864 #kJ/mol
 #     Enthalpy of formation: -10022.150kJ/mol  56NEW
-      -analytic 	-91.96657E-1   00.00000E+0    29.97500E+3    00.00000E+0    00.00000E+0    
-      -Vm       256.900
+      -analytic -91.96657E-1 00E+0 29.975E+3 00E+0 00E+0
+      -Vm 256.9
 
 Zeolite_CaP
-Ca2Al4Si4O16:9H2O = +2.000Ca+2     +4.000Al+3     -16.000H+      +4.000H4(SiO4) +9.000H2O      
-      log_k       +45.15            #09BLA
-      delta_h     -527.736  #kJ/mol 
+Ca2Al4Si4O16:9H2O = 2 Ca+2 + 4 Al+3 - 16 H+ + 4 H4(SiO4) + 9 H2O
+      log_k 45.15 #09BLA
+      delta_h -527.736 #kJ/mol
 #     Enthalpy of formation: -11129.110kJ/mol  09BLA
-      -analytic 	-47.30538E+0   00.00000E+0    27.56557E+3    00.00000E+0    00.00000E+0    
-      -Vm       305.700
+      -analytic -47.30538E+0 00E+0 27.56557E+3 00E+0 00E+0
+      -Vm 305.7
 
 Zn(cr)
-Zn = +1.000Zn+2     +2.000e-       
-      log_k       +25.79            
-      delta_h     -153.390  #kJ/mol 
+Zn = Zn+2 + 2 e-
+      log_k 25.79
+      delta_h -153.39 #kJ/mol
 #     Enthalpy of formation: +0.000    kJ/mol  89COX/WAG
-      -analytic 	-10.82774E-1   00.00000E+0    80.12118E+2    00.00000E+0    00.00000E+0    
+      -analytic -10.82774E-1 00E+0 80.12118E+2 00E+0 00E+0
 
 Zn(SeO4):6H2O(s)
-Zn(SeO4):6H2O = +1.000Zn+2     +1.000SeO4-2   +6.000H2O      
-      log_k       -1.54             #05OLI/NOL
-      delta_h     -13.330   #kJ/mol 
+Zn(SeO4):6H2O = Zn+2 + SeO4-2 + 6 H2O
+      log_k -1.54 #05OLI/NOL
+      delta_h -13.33 #kJ/mol
 #     Enthalpy of formation: -2458.540 kJ/mol  05OLI/NOL
-      -analytic 	-38.75316E-1   00.00000E+0    69.62744E+1    00.00000E+0    00.00000E+0    
+      -analytic -38.75316E-1 00E+0 69.62744E+1 00E+0 00E+0
 
 Zn3(AsO4)2(s)
-Zn3(AsO4)2 = +3.000Zn+2     +2.000AsO4-3   
-      log_k       -27.45            
-      -analytic 	-27.45000E+0   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+Zn3(AsO4)2 = 3 Zn+2 + 2 AsO4-3
+      log_k -27.45
+      -analytic -27.45E+0 00E+0 00E+0 00E+0 00E+0
 
 ZnB2O4(s)
-ZnB2O4 = +1.000Zn+2     +2.000B(OH)4-  -4.000H2O      
-      log_k       -10.19            #91BAL/NOR
-      -analytic 	-10.19000E+0   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+ZnB2O4 = Zn+2 + 2 B(OH)4- - 4 H2O
+      log_k -10.19 #91BAL/NOR
+      -analytic -10.19E+0 00E+0 00E+0 00E+0 00E+0
 
 Zr(cr)
-Zr = +4.000e-       +1.000Zr+4     
-      log_k       +92.59            
-      delta_h     -608.500  #kJ/mol 
+Zr = 4 e- + Zr+4
+      log_k 92.59
+      delta_h -608.5 #kJ/mol
 #     Enthalpy of formation: +0.000    kJ/mol  05BRO/CUR
-      -analytic 	-14.01462E+0   00.00000E+0    31.78417E+3    00.00000E+0    00.00000E+0    
+      -analytic -14.01462E+0 00E+0 31.78417E+3 00E+0 00E+0
 
 Zr(HPO4)2(alfa)
-Zr(HPO4)2 = -2.000H+       +2.000H2(PO4)- +1.000Zr+4     
-      log_k       -32.27            
-      delta_h     -47.500   #kJ/mol 
+Zr(HPO4)2 = -2 H+ + 2 H2(PO4)- + Zr+4
+      log_k -32.27
+      delta_h -47.5 #kJ/mol
 #     Enthalpy of formation: -3166.200 kJ/mol  05BRO/CUR
-      -analytic 	-40.59164E+0   00.00000E+0    24.81098E+2    00.00000E+0    00.00000E+0    
+      -analytic -40.59164E+0 00E+0 24.81098E+2 00E+0 00E+0
 
 Zr(HPO4)2:H2O(cr)
-Zr(HPO4)2:H2O = -2.000H+       +2.000H2(PO4)- +1.000Zr+4     +1.000H2O      
-      log_k       -27.08            #05BRO/CUR
-      delta_h     -33.430   #kJ/mol 
+Zr(HPO4)2:H2O = -2 H+ + 2 H2(PO4)- + Zr+4 + H2O
+      log_k -27.08 #05BRO/CUR
+      delta_h -33.43 #kJ/mol
 #     Enthalpy of formation: -3466.100 kJ/mol  05BRO/CUR
-      -analytic 	-32.93668E+0   00.00000E+0    17.46171E+2    00.00000E+0    00.00000E+0    
+      -analytic -32.93668E+0 00E+0 17.46171E+2 00E+0 00E+0
 
 Zr(OH)4(am,aged)
-Zr(OH)4 = -4.000H+       +1.000Zr+4     +4.000H2O      
-      log_k       -5.55             #Recalculated from 04EKB/KAL in 05BRO/CUR
-      -analytic 	-55.50000E-1   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+Zr(OH)4 = -4 H+ + Zr+4 + 4 H2O
+      log_k -5.55 #Recalculated from 04EKB/KAL in 05BRO/CUR
+      -analytic -55.5E-1 00E+0 00E+0 00E+0 00E+0
 
 Zr(OH)4(am,fresh)
-Zr(OH)4 = -4.000H+       +1.000Zr+4     +4.000H2O      
-      log_k       -3.24             #05BRO/CUR
-      delta_h     -89.620   #kJ/mol 
+Zr(OH)4 = -4 H+ + Zr+4 + 4 H2O
+      log_k -3.24 #05BRO/CUR
+      delta_h -89.62 #kJ/mol
 #     Enthalpy of formation: -1662.200 kJ/mol  05BRO/CUR
-      -analytic 	-18.94075E+0   00.00000E+0    46.81179E+2    00.00000E+0    00.00000E+0    
+      -analytic -18.94075E+0 00E+0 46.81179E+2 00E+0 00E+0
 
 Zr(SO4)2(cr)
-Zr(SO4)2 = +2.000SO4-2    +1.000Zr+4     
-      log_k       +1.24             
-      delta_h     -181.980  #kJ/mol 
+Zr(SO4)2 = 2 SO4-2 + Zr+4
+      log_k 1.24
+      delta_h -181.98 #kJ/mol
 #     Enthalpy of formation: -2245.200 kJ/mol  05BRO/CUR
-      -analytic 	-30.64153E+0   00.00000E+0    95.05477E+2    00.00000E+0    00.00000E+0    
+      -analytic -30.64153E+0 00E+0 95.05477E+2 00E+0 00E+0
 
 Zr(SO4)2:4H2O(s)
-Zr(SO4)2:4H2O = +2.000SO4-2    +1.000Zr+4     +4.000H2O      
-      log_k       -7.65             
-      delta_h     -99.600   #kJ/mol 
+Zr(SO4)2:4H2O = 2 SO4-2 + Zr+4 + 4 H2O
+      log_k -7.65
+      delta_h -99.6 #kJ/mol
 #     Enthalpy of formation: -3470.900 kJ/mol  05BRO/CUR
-      -analytic 	-25.09917E+0   00.00000E+0    52.02470E+2    00.00000E+0    00.00000E+0    
+      -analytic -25.09917E+0 00E+0 52.0247E+2 00E+0 00E+0
 
 ZrBr4(cr)
-ZrBr4 = +4.000Br-      +1.000Zr+4     
-      log_k       +38.52            
-      delta_h     -334.640  #kJ/mol 
+ZrBr4 = 4 Br- + Zr+4
+      log_k 38.52
+      delta_h -334.64 #kJ/mol
 #     Enthalpy of formation: -759.500  kJ/mol  05BRO/CUR
-      -analytic 	-20.10641E+0   00.00000E+0    17.47946E+3    00.00000E+0    00.00000E+0    
+      -analytic -20.10641E+0 00E+0 17.47946E+3 00E+0 00E+0
 
 ZrCl(s)
-ZrCl = +3.000e-       +1.000Cl-      +1.000Zr+4     
-      log_k       +69.24            
-      delta_h     -484.380  #kJ/mol 
+ZrCl = 3 e- + Cl- + Zr+4
+      log_k 69.24
+      delta_h -484.38 #kJ/mol
 #     Enthalpy of formation: -291.200  kJ/mol  05BRO/CUR
-      -analytic 	-15.61973E+0   00.00000E+0    25.30093E+3    00.00000E+0    00.00000E+0    
+      -analytic -15.61973E+0 00E+0 25.30093E+3 00E+0 00E+0
 
 ZrCl2(s)
-ZrCl2 = +2.000e-       +2.000Cl-      +1.000Zr+4     
-      log_k       +51.65            
-      delta_h     -399.860  #kJ/mol 
+ZrCl2 = 2 e- + 2 Cl- + Zr+4
+      log_k 51.65
+      delta_h -399.86 #kJ/mol
 #     Enthalpy of formation: -542.800  kJ/mol  05BRO/CUR
-      -analytic 	-18.40246E+0   00.00000E+0    20.88614E+3    00.00000E+0    00.00000E+0    
+      -analytic -18.40246E+0 00E+0 20.88614E+3 00E+0 00E+0
 
 ZrCl3(s)
-ZrCl3 = +1.000e-       +3.000Cl-      +1.000Zr+4     
-      log_k       +40.72            
-      delta_h     -349.640  #kJ/mol 
+ZrCl3 = e- + 3 Cl- + Zr+4
+      log_k 40.72
+      delta_h -349.64 #kJ/mol
 #     Enthalpy of formation: -760.100  kJ/mol  05BRO/CUR
-      -analytic 	-20.53430E+0   00.00000E+0    18.26297E+3    00.00000E+0    00.00000E+0    
+      -analytic -20.5343E+0 00E+0 18.26297E+3 00E+0 00E+0
 
 ZrCl4(s)
-ZrCl4 = +4.000Cl-      +1.000Zr+4     
-      log_k       +28.60            
-      delta_h     -296.020  #kJ/mol 
+ZrCl4 = 4 Cl- + Zr+4
+      log_k 28.6
+      delta_h -296.02 #kJ/mol
 #     Enthalpy of formation: -980.800  kJ/mol  05BRO/CUR
-      -analytic 	-23.26048E+0   00.00000E+0    15.46220E+3    00.00000E+0    00.00000E+0    
+      -analytic -23.26048E+0 00E+0 15.4622E+3 00E+0 00E+0
 
 ZrF2(s)
-ZrF2 = +2.000e-       +2.000F-       +1.000Zr+4     
-      log_k       +32.61            
-      delta_h     -323.200  #kJ/mol 
+ZrF2 = 2 e- + 2 F- + Zr+4
+      log_k 32.61
+      delta_h -323.2 #kJ/mol
 #     Enthalpy of formation: -956.000  kJ/mol  97VIS/COR
-      -analytic 	-24.01221E+0   00.00000E+0    16.88191E+3    00.00000E+0    00.00000E+0    
+      -analytic -24.01221E+0 00E+0 16.88191E+3 00E+0 00E+0
 
 ZrF3(s)
-ZrF3 = +1.000e-       +3.000F-       +1.000Zr+4     
-      log_k       +2.80             
-      delta_h     -181.550  #kJ/mol 
+ZrF3 = e- + 3 F- + Zr+4
+      log_k 2.8
+      delta_h -181.55 #kJ/mol
 #     Enthalpy of formation: -1433.000 kJ/mol  97VIS/COR
-      -analytic 	-29.00619E+0   00.00000E+0    94.83017E+2    00.00000E+0    00.00000E+0    
+      -analytic -29.00619E+0 00E+0 94.83017E+2 00E+0 00E+0
 
 ZrF4(beta)
-ZrF4 = +4.000F-       +1.000Zr+4     
-      log_k       -27.25            
-      delta_h     -38.600   #kJ/mol 
+ZrF4 = 4 F- + Zr+4
+      log_k -27.25
+      delta_h -38.6 #kJ/mol
 #     Enthalpy of formation: -1911.300 kJ/mol  05BRO/CUR
-      -analytic 	-34.01243E+0   00.00000E+0    20.16218E+2    00.00000E+0    00.00000E+0    
+      -analytic -34.01243E+0 00E+0 20.16218E+2 00E+0 00E+0
 
 ZrI4(cr)
-ZrI4 = +4.000I-       +1.000Zr+4     
-      log_k       +44.59            
-      delta_h     -346.720  #kJ/mol 
+ZrI4 = 4 I- + Zr+4
+      log_k 44.59
+      delta_h -346.72 #kJ/mol
 #     Enthalpy of formation: -488.900  kJ/mol  05BRO/CUR
-      -analytic 	-16.15274E+0   00.00000E+0    18.11045E+3    00.00000E+0    00.00000E+0    
+      -analytic -16.15274E+0 00E+0 18.11045E+3 00E+0 00E+0
 
 ZrO2(cr)
-ZrO2 = -4.000H+       +1.000Zr+4     +2.000H2O      
-      log_k       -7.00             
-      delta_h     -79.560   #kJ/mol 
+ZrO2 = -4 H+ + Zr+4 + 2 H2O
+      log_k -7
+      delta_h -79.56 #kJ/mol
 #     Enthalpy of formation: -1100.600 kJ/mol  05BRO/CUR
-      -analytic 	-20.93831E+0   00.00000E+0    41.55708E+2    00.00000E+0    00.00000E+0    
+      -analytic -20.93831E+0 00E+0 41.55708E+2 00E+0 00E+0
 
 ZrSiO4(s)
-ZrSiO4 = -4.000H+       +1.000H4(SiO4) +1.000Zr+4     
-      log_k       -14.36            
-      delta_h     -35.494   #kJ/mol 
+ZrSiO4 = -4 H+ + H4(SiO4) + Zr+4
+      log_k -14.36
+      delta_h -35.494 #kJ/mol
 #     Enthalpy of formation: -2034.200 kJ/mol  05BRO/CUR
-      -analytic 	-20.57828E+0   00.00000E+0    18.53981E+2    00.00000E+0    00.00000E+0    
+      -analytic -20.57828E+0 00E+0 18.53981E+2 00E+0 00E+0
 
 
 # PMATCH GASES
 
 CH4(g)
-CH4 = +10.000H+      +8.000e-       +1.000CO3-2    -3.000H2O      
-      log_k       -41.05            
-      delta_h     +257.133  #kJ/mol 
+CH4 = 10 H+ + 8 e- + CO3-2 - 3 H2O
+      log_k -41.05
+      delta_h 257.133 #kJ/mol
 #     Enthalpy of formation: -74.873   kJ/mol  98CHA
-      -analytic 	39.97768E-1    00.00000E+0    -13.43099E+3   00.00000E+0    00.00000E+0    
+      -analytic 39.97768E-1 00E+0 -13.43099E+3 00E+0 00E+0
 
 Cl2(g)
-Cl2 = -2.000e-       +2.000Cl-      
-      log_k       +45.98            
-      delta_h     -334.160  #kJ/mol 
+Cl2 = -2 e- + 2 Cl-
+      log_k 45.98
+      delta_h -334.16 #kJ/mol
 #     Enthalpy of formation: +0.000    kJ/mol  89COX/WAG
-      -analytic 	-12.56232E+0   00.00000E+0    17.45439E+3    00.00000E+0    00.00000E+0    
+      -analytic -12.56232E+0 00E+0 17.45439E+3 00E+0 00E+0
 
 CO(g)
-CO = +4.000H+       +2.000e-       +1.000CO3-2    -2.000H2O      
-      log_k       -14.64            
-      delta_h     +6.960    #kJ/mol 
+CO = 4 H+ + 2 e- + CO3-2 - 2 H2O
+      log_k -14.64
+      delta_h 6.96 #kJ/mol
 #     Enthalpy of formation: -110.530  kJ/mol  89COX/WAG
-      -analytic 	-13.42066E+0   00.00000E+0    -36.35461E+1   00.00000E+0    00.00000E+0    
+      -analytic -13.42066E+0 00E+0 -36.35461E+1 00E+0 00E+0
 
 CO2(g)
-CO2 = +2.000H+       +1.000CO3-2    -1.000H2O      
-      log_k       -18.15            
-      delta_h     +4.110    #kJ/mol 
+CO2 = 2 H+ + CO3-2 - H2O
+      log_k -18.15
+      delta_h 4.11 #kJ/mol
 #     Enthalpy of formation: -393.510  kJ/mol  89COX/WAG
-      -analytic 	-17.42996E+0   00.00000E+0    -21.46803E+1   00.00000E+0    00.00000E+0    
+      -analytic -17.42996E+0 00E+0 -21.46803E+1 00E+0 00E+0
 
 F2(g)
-F2 = -2.000e-       +2.000F-       
-      log_k       +98.64            
-      delta_h     -670.700  #kJ/mol 
+F2 = -2 e- + 2 F-
+      log_k 98.64
+      delta_h -670.7 #kJ/mol
 #     Enthalpy of formation: +0.000    kJ/mol  89COX/WAG
-      -analytic 	-18.86160E+0   00.00000E+0    35.03310E+3    00.00000E+0    00.00000E+0    
+      -analytic -18.8616E+0 00E+0 35.0331E+3 00E+0 00E+0
 
 H2(g)
-H2 = +2.000H+       +2.000e-       
-      log_k       +0.00             
-      delta_h     +0.000    #kJ/mol 
+H2 = 2 H+ + 2 e-
+      log_k 0
+      delta_h 0 #kJ/mol
 #     Enthalpy of formation: +0.000    kJ/mol  89COX/WAG
-      -analytic 	00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+      -analytic 00E+0 00E+0 00E+0 00E+0 00E+0
 
 H2O(g)
-H2O = +2.000H+       +2.000e-       +0.500O2       
-      log_k       -41.50            
-      delta_h     +235.759  #kJ/mol 
+H2O = 2 H+ + 2 e- + 0.5 O2
+      log_k -41.5
+      delta_h 235.759 #kJ/mol
 #     Enthalpy of formation: -241.826  kJ/mol  89COX/WAG
-      -analytic 	-19.67962E-2   00.00000E+0    -12.31455E+3   00.00000E+0    00.00000E+0    
+      -analytic -19.67962E-2 00E+0 -12.31455E+3 00E+0 00E+0
 
 H2S(g)
-H2S = +1.000H+       +1.000HS-      
-      log_k       -8.00             
-      delta_h     +4.300    #kJ/mol 
+H2S = H+ + HS-
+      log_k -8
+      delta_h 4.3 #kJ/mol
 #     Enthalpy of formation: -20.600   kJ/mol  89COX/WAG
-      -analytic 	-72.46672E-1   00.00000E+0    -22.46046E+1   00.00000E+0    00.00000E+0    
+      -analytic -72.46672E-1 00E+0 -22.46046E+1 00E+0 00E+0
 
 HCl(g)
-HCl = +1.000H+       +1.000Cl-      
-      log_k       +6.29             
-      delta_h     -74.770   #kJ/mol 
+HCl = H+ + Cl-
+      log_k 6.29
+      delta_h -74.77 #kJ/mol
 #     Enthalpy of formation: -92.310   kJ/mol  89COX/WAG
-      -analytic 	-68.09142E-1   00.00000E+0    39.05509E+2    00.00000E+0    00.00000E+0    
+      -analytic -68.09142E-1 00E+0 39.05509E+2 00E+0 00E+0
 
 Hg(CH3)2(g)
-Hg(CH3)2 = -2.000H+       +2.000CH4      +1.000Hg+2     
-      log_k       -8.82             #18BLA/BUR
-      -analytic 	-88.20000E-1   00.00000E+0    00.00000E+0    00.00000E+0    00.00000E+0    
+Hg(CH3)2 = -2 H+ + 2 CH4 + Hg+2
+      log_k -8.82 #18BLA/BUR
+      -analytic -88.2E-1 00E+0 00E+0 00E+0 00E+0
 
 N2(g)
-N2 = +12.000H+      +10.000e-      +2.000NO3-     -6.000H2O      
-      log_k       -210.45           
-      delta_h     +1301.280 #kJ/mol 
+N2 = 12 H+ + 10 e- + 2 NO3- - 6 H2O
+      log_k -210.45
+      delta_h 1301.28 #kJ/mol
 #     Enthalpy of formation: +0.000    kJ/mol  89COX/WAG
-      -analytic 	17.52447E+0    00.00000E+0    -67.97059E+3   00.00000E+0    00.00000E+0    
+      -analytic 17.52447E+0 00E+0 -67.97059E+3 00E+0 00E+0
 
 O2(g)
-O2 = +1.000O2       
-      log_k       -2.90             
-      delta_h     -12.134   #kJ/mol 
+O2 = O2
+      log_k -2.9
+      delta_h -12.134 #kJ/mol
 #     Enthalpy of formation: +0.000    kJ/mol  89COX/WAG
-      -analytic 	-50.25786E-1   00.00000E+0    63.38030E+1    00.00000E+0    00.00000E+0    
+      -analytic -50.25786E-1 00E+0 63.3803E+1 00E+0 00E+0
 
 SO2(g)
-SO2 = +2.000H+       +1.000SO3-2    -1.000H2O      
-      log_k       -8.94             
-      delta_h     -48.420   #kJ/mol 
+SO2 = 2 H+ + SO3-2 - H2O
+      log_k -8.94
+      delta_h -48.42 #kJ/mol
 #     Enthalpy of formation: -296.810  kJ/mol  89COX/WAG
-      -analytic 	-17.42282E+0   00.00000E+0    25.29153E+2    00.00000E+0    00.00000E+0    
+      -analytic -17.42282E+0 00E+0 25.29153E+2 00E+0 00E+0
 

From 26398a442446dc31463fb08c3d1cd06df609b633 Mon Sep 17 00:00:00 2001
From: David Parkhurst <dlparkhurst@gmail.com>
Date: Sun, 19 May 2024 22:32:41 -0600
Subject: [PATCH 165/384] lsp of databases, changed alk of e- to 1.0 in all
 databases, modified sit.dat

---
 Amm.dat            |  2070 ++--
 Tipping_Hurley.dat |  4590 ++++-----
 iso.dat            |  5900 +++++------
 llnl.dat           | 22878 ++++++++++++++++++++++---------------------
 minimum.dat        |    94 +-
 minteq.dat         |  8718 +++++++++--------
 minteq.v4.dat      | 19238 ++++++++++++++++++------------------
 phreeqc.dat        |  2072 ++--
 phreeqc_rates.dat  |  2170 ++--
 pitzer.dat         |  1278 +--
 sit.dat            |    57 +-
 wateq4f.dat        |  4292 ++++----
 12 files changed, 36716 insertions(+), 36641 deletions(-)

diff --git a/Amm.dat b/Amm.dat
index 4f815c5b..8c8c4701 100644
--- a/Amm.dat
+++ b/Amm.dat
@@ -1,69 +1,72 @@
+# File 1 = C:\GitPrograms\phreeqc3-1\database\Amm.dat, 17/05/2024  14:30, 1947 lines, 55811 bytes, md5=f11f0d8a8ca35e2b27e82514f241db82
+# Created 17 May 2024 14:30:37
+# c:\3rdParty\lsp\lsp.exe  -f2 -k="asis" -ts "Amm.dat"
+
 # PHREEQC.DAT for calculating temperature and pressure dependence of reactions, and the specific conductance and viscosity of the solution. Based on:
 #   diffusion coefficients and molal volumina of aqueous species, solubility and volume of minerals, and critical temperatures and pressures of gases in Peng-Robinson's EOS.
 # Details are given at the end of this file.
 
 SOLUTION_MASTER_SPECIES
 #
-#element  species	 alk	gfw_formula	element_gfw
+#element    species alk gfw_formula     element_gfw
 #
-H	    H+		-1.0	   H		  1.008
-H(0)	    H2		 0	   H
-H(1)	    H+		-1.0	   H   
-E	     e-		 0	   0		   0
-O	   H2O		 0	   O		  16.0
-O(0)	    O2		 0	   O
-O(-2)	   H2O		 0	   0
-Ca	    Ca+2 	 0	  Ca		 40.08
-Mg	    Mg+2 	 0	  Mg		 24.312
-Na	    Na+		 0	  Na		 22.9898
-K	     K+		 0	  K		 39.102
-Fe	    Fe+2 	 0	  Fe		 55.847
-Fe(+2)	    Fe+2 	 0	  Fe
-Fe(+3)	    Fe+3 	-2.0	  Fe
-Mn	    Mn+2 	 0	  Mn		 54.938
-Mn(+2)	    Mn+2 	 0	  Mn
-Mn(+3)	    Mn+3 	 0	  Mn
-Al	    Al+3 	 0	  Al		 26.9815
-Ba	    Ba+2 	 0	  Ba		 137.34
-Sr	    Sr+2 	 0	  Sr		 87.62
-Si	 H4SiO4		 0	SiO2	 	 28.0843
-Cl	    Cl-		 0	  Cl		 35.453
-C	   CO3-2	 2.0	HCO3		 12.0111
-C(+4)	   CO3-2	 2.0	HCO3
-C(-4)	   CH4		 0	 CH4
-Alkalinity CO3-2	 1.0	Ca0.5(CO3)0.5	  50.05
-S	   SO4-2	 0	 SO4		  32.064
-S(6)	   SO4-2	 0	 SO4
-S(-2)	     HS-	 1.0	   S
-N	    NO3- 	 0	   N		  14.0067
-N(+5)	    NO3- 	 0	 NO3
-N(+3)	    NO2- 	 0	 NO2
-N(0)	     N2		 0	   N
-# N(-3) NH4+		     NH4	14.0067
-Amm	   AmmH+	 0	AmmH		  17.031
-B	   H3BO3	 0	   B		  10.81
-P	    PO4-3	 2.0	   P		  30.9738
-F	      F-	 0	   F		  18.9984
-Li	     Li+	 0	  Li		   6.939
-Br	     Br-	 0	  Br		  79.904
-Zn	     Zn+2	 0	  Zn		  65.37
-Cd	     Cd+2	 0	  Cd		 112.4
-Pb	     Pb+2	 0	  Pb		 207.19
-Cu	     Cu+2	 0	  Cu		  63.546
-Cu(+2)	     Cu+2	 0	  Cu
-Cu(+1)	     Cu+1	 0	  Cu
-# redox-uncoupled gases
-Hdg	     Hdg	 0	 Hdg		   2.016 # H2 gas
-Oxg	     Oxg	 0	 Oxg		  32 # O2 gas
-Mtg	     Mtg	 0	 Mtg		  16.032 # CH4 gas
-Sg		H2Sg	 0.0	H2Sg		32.064 # H2S gas
-Ntg	     Ntg	 0	 Ntg		  28.0134 # N2 gas
-
+H           H+      -1  H               1.008
+H(0)        H2      0   H
+H(1)        H+      -1  H
+E           e-      1   0               0
+O           H2O     0   O               16
+O(0)        O2      0   O
+O(-2)       H2O     0   0
+Ca          Ca+2    0   Ca              40.08
+Mg          Mg+2    0   Mg              24.312
+Na          Na+     0   Na              22.9898
+K           K+      0   K               39.102
+Fe          Fe+2    0   Fe              55.847
+Fe(+2)      Fe+2    0   Fe
+Fe(+3)      Fe+3    -2  Fe
+Mn          Mn+2    0   Mn              54.938
+Mn(+2)      Mn+2    0   Mn
+Mn(+3)      Mn+3    0   Mn
+Al          Al+3    0   Al              26.9815
+Ba          Ba+2    0   Ba              137.34
+Sr          Sr+2    0   Sr              87.62
+Si          H4SiO4  0   SiO2            28.0843
+Cl          Cl-     0   Cl              35.453
+C           CO3-2   2   HCO3            12.0111
+C(+4)       CO3-2   2   HCO3
+C(-4)       CH4     0   CH4
+Alkalinity  CO3-2   1   Ca0.5(CO3)0.5   50.05
+S           SO4-2   0   SO4             32.064
+S(6)        SO4-2   0   SO4
+S(-2)       HS-     1   S
+N           NO3-    0   N               14.0067
+N(+5)       NO3-    0   NO3
+N(+3)       NO2-    0   NO2
+N(0)        N2      0   N
+#N(-3)      NH4+    0   NH4	            14.0067
+Amm	        AmmH+   0   AmmH            17.031
+B           H3BO3   0   B               10.81
+P           PO4-3   2   P               30.9738
+F           F-      0   F               18.9984
+Li          Li+     0   Li              6.939
+Br          Br-     0   Br              79.904
+Zn          Zn+2    0   Zn              65.37
+Cd          Cd+2    0   Cd              112.4
+Pb          Pb+2    0   Pb              207.19
+Cu          Cu+2    0   Cu              63.546
+Cu(+2)      Cu+2    0   Cu
+Cu(+1)      Cu+1    0   Cu
+#   redox-uncoupled gases
+Hdg         Hdg     0   Hdg             2.016   #   H2  gas
+Oxg         Oxg     0   Oxg             32      #   O2  gas
+Mtg         Mtg     0   Mtg             16.032  #   CH4 gas
+Sg          H2Sg    0   H2Sg            32.064  #   H2S gas
+Ntg         Ntg     0   Ntg             28.0134 #   N2  gas
 SOLUTION_SPECIES
 H+ = H+
-	-gamma	9.0     0
-	-viscosity  9.35e-2  -8.31e-2  2.487e-2  4.49e-4  2.01e-2  1.570 # for viscosity parameters see ref. 4
-	-dw	9.31e-9  838  16.315  0  2.376  24.01  0
+	-gamma 9 0
+	-viscosity 9.35e-2 -8.31e-2 2.487e-2 4.49e-4 2.01e-2 1.57 # for viscosity parameters see ref. 4
+	-dw 9.31e-9 838 16.315 0 2.376 24.01 0
 #		Dw(25 C) dw_T  a      a2  visc   a3    a_v_dif
 # Dw(TK) = 9.31e-9 * exp(838 / TK - 838 / 298.15) * viscos_0_25 / viscos_0_tc
 # a = DH ion size, a2 = exponent, visc = viscosity exponent, a3(H+) = 24.01 = new dw calculation from A.D. 2024, a_v_dif = exponent in (viscos_0_tc / viscos)^a_v_dif
@@ -76,585 +79,585 @@ H+ = H+
 # If a_v_dif <> 0, Dw(TK) *= (viscos_0_tc / viscos)^a_v_dif in TRANSPORT.
 e- = e-
 H2O = H2O
-	-dw	2.299e-9  -254
+	-dw 2.299e-9 -254
 # H2O + 0.01e- = H2O-0.01; -log_k -9 # aids convergence
 Li+ = Li+
-	-gamma	6.0     0 # The apparent volume parameters are defined in ref. 1 & 2
-	-Vm	-0.419  -0.069  13.16  -2.78  0.416  0  0.296  -12.4  -2.74e-3  1.26 # ref. 2 and Ellis, 1968, J. Chem. Soc. A, 1138
-	-viscosity  0.162  -2.45e-2  3.73e-2  9.7e-4  8.1e-4  2.087 # < 10 M LiCl
-	-dw	1.03e-9  -14  4.03  0.8341  1.679
+	-gamma 6 0 # The apparent volume parameters are defined in ref. 1 & 2
+	-Vm -0.419 -0.069 13.16 -2.78 0.416 0 0.296 -12.4 -2.74e-3 1.26 # ref. 2 and Ellis, 1968, J. Chem. Soc. A, 1138
+	-viscosity 0.162 -2.45e-2 3.73e-2 9.7e-4 8.1e-4 2.087 # < 10 M LiCl
+	-dw 1.03e-9 -14 4.03 0.8341 1.679
 Na+ = Na+
-	-gamma	4.0     0.075
-	-gamma	4.08 0.082 # halite solubility
-	-Vm	2.28  -4.38  -4.1  -0.586  0.09  4  0.3  52  -3.33e-3  0.566
+	-gamma 4 0.075
+	-gamma 4.08 0.082 # halite solubility
+	-Vm 2.28 -4.38 -4.1 -0.586 0.09 4 0.3 52 -3.33e-3 0.566
 	# -Vm   2.28  -4.38  -4.1  -0.586  0.09  4  0.3  52  -3.33e-3  0.45 # for densities (rho) when I > 3.
-	-viscosity  0.1387  -8.66e-2  1.25e-2  1.45e-2  7.5e-3  1.062
-	-dw	1.33e-9  75  3.627  0  0.7037
+	-viscosity 0.1387 -8.66e-2 1.25e-2 1.45e-2 7.5e-3 1.062
+	-dw 1.33e-9 75 3.627 0 0.7037
 K+ = K+
-	-gamma	3.5     0.015
-	-Vm	3.322  -1.473  6.534  -2.712  9.06e-2  3.5  0  29.7  0  1
-	-viscosity  0.116  -0.191  1.52e-2  1.40e-2  2.59e-2  0.9028
-	-dw	1.96e-9  254  3.484  0  0.1964
+	-gamma 3.5 0.015
+	-Vm 3.322 -1.473 6.534 -2.712 9.06e-2 3.5 0 29.7 0 1
+	-viscosity 0.116 -0.191 1.52e-2 1.4e-2 2.59e-2 0.9028
+	-dw 1.96e-9 254 3.484 0 0.1964
 Mg+2 = Mg+2
-	-gamma	5.5     0.20
-	-Vm	-1.410  -8.6  11.13  -2.39  1.332  5.5  1.29  -32.9  -5.86e-3  1
-	-viscosity  0.426  0  0  1.66e-3  4.32e-3  2.461
-	-dw	0.705e-9  -4  5.569  0  1.047
+	-gamma 5.5 0.2
+	-Vm -1.41 -8.6 11.13 -2.39 1.332 5.5 1.29 -32.9 -5.86e-3 1
+	-viscosity 0.426 0 0 1.66e-3 4.32e-3 2.461
+	-dw 0.705e-9 -4 5.569 0 1.047
 Ca+2 = Ca+2
-	-gamma	5.0     0.1650
-	-Vm     -0.3456  -7.252  6.149  -2.479  1.239  5  1.60  -57.1  -6.12e-3  1
-	-viscosity  0.359  -0.158  4.2e-2  1.5e-3  8.04e-3  2.30 # ref. 4, CaCl2 < 6 M
-	-dw	0.792e-9  34  5.411  0  1.046
+	-gamma 5 0.165
+	-Vm -0.3456 -7.252 6.149 -2.479 1.239 5 1.6 -57.1 -6.12e-3 1
+	-viscosity 0.359 -0.158 4.2e-2 1.5e-3 8.04e-3 2.3 # ref. 4, CaCl2 < 6 M
+	-dw 0.792e-9 34 5.411 0 1.046
 Sr+2 = Sr+2
-	-gamma	5.260	0.121
-	-Vm	-1.57e-2  -10.15  10.18  -2.36  0.860  5.26  0.859  -27.0  -4.1e-3  1.97
-	-viscosity  0.472  -0.252  5.51e-3  3.67e-3  0  1.876
-	-dw	0.794e-9  160  0.680  0.767  1e-9  0.912
+	-gamma 5.26 0.121
+	-Vm -1.57e-2 -10.15 10.18 -2.36 0.86 5.26 0.859 -27 -4.1e-3 1.97
+	-viscosity 0.472 -0.252 5.51e-3 3.67e-3 0 1.876
+	-dw 0.794e-9 160 0.68 0.767 1e-9 0.912
 Ba+2 = Ba+2
-	-gamma	5.0  0
-	-gamma	4.0  0.153 # Barite solubility
-	-Vm	2.063  -10.06  1.9534  -2.36  0.4218  5  1.58  -12.03  -8.35e-3  1
-	-viscosity  0.338  -0.227  1.39e-2  3.07e-2  0  0.768
-	-dw	0.848e-9  174  10.53  0  3.0
+	-gamma 5 0
+	-gamma 4 0.153 # Barite solubility
+	-Vm 2.063 -10.06 1.9534 -2.36 0.4218 5 1.58 -12.03 -8.35e-3 1
+	-viscosity 0.338 -0.227 1.39e-2 3.07e-2 0 0.768
+	-dw 0.848e-9 174 10.53 0 3
 Fe+2 = Fe+2
-	-gamma  6.0	0
-	-Vm	-0.3255  -9.687  1.536  -2.379  0.3033  6  -4.21e-2  39.7  0  1
-	-dw	0.719e-9
+	-gamma 6 0
+	-Vm -0.3255 -9.687 1.536 -2.379 0.3033 6 -4.21e-2 39.7 0 1
+	-dw 0.719e-9
 Mn+2 = Mn+2
-	-gamma  6.0	0
-	-Vm	-1.10  -8.03  4.08  -2.45  1.4  6  8.07  0  -1.51e-2  0.118
-	-dw	0.688e-9
+	-gamma 6 0
+	-Vm -1.1 -8.03 4.08 -2.45 1.4 6 8.07 0 -1.51e-2 0.118
+	-dw 0.688e-9
 Al+3 = Al+3
-	-gamma  9.0	0
-	-Vm	-2.28  -17.1  10.9  -2.07  2.87  9  0  0  5.5e-3  1 # ref. 2 and Barta and Hepler, 1986, Can. J.C. 64, 353.
-	-dw	0.559e-9
+	-gamma 9 0
+	-Vm -2.28 -17.1 10.9 -2.07 2.87 9 0 0 5.5e-3 1 # ref. 2 and Barta and Hepler, 1986, Can. J.C. 64, 353
+	-dw 0.559e-9
 H4SiO4 = H4SiO4
-	-Vm	10.5  1.7  20  -2.7  0.1291 # supcrt + 2*H2O in a1
-	-dw	1.10e-9
+	-Vm 10.5 1.7 20 -2.7 0.1291 # supcrt  2*H2O in a1
+	-dw 1.1e-9
 Cl- = Cl-
-	-gamma	3.5     0.015
-	-gamma	3.63  0.017 # cf. pitzer.dat
-	-Vm	4.465  4.801  4.325  -2.847  1.748  0  -0.331  20.16  0  1
-	-viscosity  0  0  0  0  0  0  1 # the reference solute
-	-dw	2.033e-9  216  3.160  0.2071  0.7432
+	-gamma 3.5 0.015
+	-gamma 3.63 0.017 # cf. pitzer.dat
+	-Vm 4.465 4.801 4.325 -2.847 1.748 0 -0.331 20.16 0 1
+	-viscosity 0 0 0 0 0 0 1 # the reference solute
+	-dw 2.033e-9 216 3.16 0.2071 0.7432
 CO3-2 = CO3-2
-	-gamma	5.4	0
-	-Vm	6.09  -2.78  -0.405  -5.30  5.02  0  0.169  101  -1.38e-2  0.9316
-	-viscosity  -0.5  0.6521  5.44e-3  1.06e-3  -2.18e-2  1.208  -2.147
-	-dw	0.955e-9  -103  2.246  7.13e-2  0.3686
+	-gamma 5.4 0
+	-Vm 6.09 -2.78 -0.405 -5.3 5.02 0 0.169 101 -1.38e-2 0.9316
+	-viscosity -0.5 0.6521 5.44e-3 1.06e-3 -2.18e-2 1.208 -2.147
+	-dw 0.955e-9 -103 2.246 7.13e-2 0.3686
 SO4-2 = SO4-2
-	-gamma  5.0	-0.04
-	-Vm  -7.77  43.17  176  -51.45  3.794  0  42.99  -541  -0.145  0.45 # with analytical_expressions for log K of NaSO4-, KSO4- & MgSO4, 0 - 200 oC
-	-viscosity  -0.30  0.501  2.57e-3  0.195  3.14e-2  2.015  0.605
-	-dw	1.07e-9  -114  17  6.02e-2  4.94e-2
+	-gamma 5 -0.04
+	-Vm -7.77 43.17 176 -51.45 3.794 0 42.99 -541 -0.145 0.45 # with analytical_expressions for log K of NaSO4-, KSO4- & MgSO4, 0 - 200 oC
+	-viscosity -0.3 0.501 2.57e-3 0.195 3.14e-2 2.015 0.605
+	-dw 1.07e-9 -114 17 6.02e-2 4.94e-2
 NO3- = NO3-
-	-gamma	3.0	0
-	-Vm	6.32  6.78  0  -3.06  0.346  0  0.93  0  -0.012  1
-	-viscosity  8.37e-2  -0.458  1.54e-2  0.340  1.79e-2  5.02e-2  0.7381
-	-dw	1.90e-9  104  1.11
+	-gamma 3 0
+	-Vm 6.32 6.78 0 -3.06 0.346 0 0.93 0 -0.012 1
+	-viscosity 8.37e-2 -0.458 1.54e-2 0.34 1.79e-2 5.02e-2 0.7381
+	-dw 1.9e-9 104 1.11
 AmmH+ = AmmH+
-	-gamma	2.5	0
-	-Vm	5.35  2.345  3.72  -2.88 1.55  2.5  -4.54  217  2.344e-2  0.569
-	-viscosity  9.9e-2  -0.159  1.36e-2  6.51e-3  3.21e-2  0.972
-	-dw	1.98e-9  178  3.747  0  1.220
+	-gamma 2.5 0
+	-Vm 5.35 2.345 3.72 -2.88 1.55 2.5 -4.54 217 2.344e-2 0.569
+	-viscosity 9.9e-2 -0.159 1.36e-2 6.51e-3 3.21e-2 0.972
+	-dw 1.98e-9 178 3.747 0 1.22
 H3BO3 = H3BO3
-	-Vm 7.0643  8.8547  3.5844  -3.1451  -0.20  # supcrt
-	-dw	1.1e-9
+	-Vm 7.0643 8.8547 3.5844 -3.1451 -0.2 # supcrt
+	-dw 1.1e-9
 PO4-3 = PO4-3
-	-gamma  4.0	0
-	-Vm	1.24  -9.07  9.31  -2.4  5.61  0  0  0  -1.41e-2  1
-	-dw	0.612e-9
+	-gamma 4 0
+	-Vm 1.24 -9.07 9.31 -2.4 5.61 0 0 0 -1.41e-2 1
+	-dw 0.612e-9
 F- = F-
-	-gamma	3.5     0
-	-Vm	0.928  1.36  6.27  -2.84  1.84  0  0  -0.318  0  1
-	-viscosity  0  2.85e-2  1.35e-2  6.11e-2  4.38e-3  1.384  0.586
-	-dw	1.46e-9  -36  4.352
+	-gamma 3.5 0
+	-Vm 0.928 1.36 6.27 -2.84 1.84 0 0 -0.318 0 1
+	-viscosity 0 2.85e-2 1.35e-2 6.11e-2 4.38e-3 1.384 0.586
+	-dw 1.46e-9 -36 4.352
 Br- = Br-
-	-gamma  3.0	0
-	-Vm	6.72  2.85  4.21  -3.14  1.38  0  -9.56e-2  7.08  -1.56e-3  1
-	-viscosity  -1.15e-2  -5.75e-2  5.72e-2  1.46e-2  0.116  0.9295  0.820
-	-dw	2.01e-9  139  2.94  0  1.304
+	-gamma 3 0
+	-Vm 6.72 2.85 4.21 -3.14 1.38 0 -9.56e-2 7.08 -1.56e-3 1
+	-viscosity -1.15e-2 -5.75e-2 5.72e-2 1.46e-2 0.116 0.9295 0.82
+	-dw 2.01e-9 139 2.94 0 1.304
 Zn+2 = Zn+2
-	-gamma  5.0	0
-	-Vm	-1.96  -10.4  14.3  -2.35  1.46  5  -1.43  24  1.67e-2  1.11
-	-dw	0.715e-9
+	-gamma 5 0
+	-Vm -1.96 -10.4 14.3 -2.35 1.46 5 -1.43 24 1.67e-2 1.11
+	-dw 0.715e-9
 Cd+2 = Cd+2
-	-Vm	1.63  -10.7  1.01  -2.34  1.47  5  0  0  0  1
-	-dw	0.717e-9
+	-Vm 1.63 -10.7 1.01 -2.34 1.47 5 0 0 0 1
+	-dw 0.717e-9
 Pb+2 = Pb+2
-	-Vm	-0.0051  -7.7939  8.8134  -2.4568  1.0788 4.5 # supcrt
-	-dw	0.945e-9
+	-Vm -0.0051 -7.7939 8.8134 -2.4568 1.0788 4.5 # supcrt
+	-dw 0.945e-9
 Cu+2 = Cu+2
-	-gamma  6.0	0
-	-Vm	-1.13  -10.5  7.29  -2.35  1.61  6  9.78e-2  0  3.42e-3  1
-	-dw	0.733e-9
+	-gamma 6 0
+	-Vm -1.13 -10.5 7.29 -2.35 1.61 6 9.78e-2 0 3.42e-3 1
+	-dw 0.733e-9
 # redox-uncoupled gases
 Hdg = Hdg # H2
-	-Vm	6.52  0.78  0.12 # supcrt
-	-dw	5.13e-9
+	-Vm 6.52 0.78 0.12 # supcrt
+	-dw 5.13e-9
 Oxg = Oxg # O2
-	-Vm	5.7889  6.3536  3.2528  -3.0417  -0.3943 # supcrt
-	-dw	2.35e-9
+	-Vm 5.7889 6.3536 3.2528 -3.0417 -0.3943 # supcrt
+	-dw 2.35e-9
 Mtg = Mtg # CH4
-	-Vm	9.01  -1.11  0  -1.85  -1.50 # Hnedkovsky et al., 1996, JCT 28, 125
-	-dw	1.85e-9
+	-Vm 9.01 -1.11 0 -1.85 -1.5 # Hnedkovsky et al., 1996, JCT 28, 125
+	-dw 1.85e-9
 Ntg = Ntg # N2
-	-Vm 7 # Pray et al., 1952, IEC 44. 1146
-	-dw	1.96e-9  -90 # Cadogan et al. 2014, JCED 59, 519
+	-Vm 7 # Pray et al., 1952, IEC 44 1146
+	-dw 1.96e-9 -90 # Cadogan et al. 2014, JCED 59, 519
 H2Sg = H2Sg # H2S
-	-Vm	1.39  28.3  0  -7.22  -0.59 # Hnedkovsky et al., 1996, JCT 28, 125
-	-dw	2.1e-9
+	-Vm 1.39 28.3 0 -7.22 -0.59 # Hnedkovsky et al., 1996, JCT 28, 125
+	-dw 2.1e-9
 # aqueous species
 H2O = OH- + H+
-	-analytic  293.29227  0.1360833  -10576.913  -123.73158  0  -6.996455e-5
-	-gamma	3.5	0
-	-Vm	-9.66  28.5  80.0 -22.9 1.89 0 1.09 0 0 1
-	-viscosity  -1.02e-1  0.189  9.4e-3  -4e-5  0  3.281  -2.053 # < 5 M Li,Na,KOH
-	-dw	5.27e-9  478  0.8695
+	-analytic 293.29227 0.1360833 -10576.913 -123.73158 0 -6.996455e-5
+	-gamma 3.5 0
+	-Vm -9.66 28.5 80 -22.9 1.89 0 1.09 0 0 1
+	-viscosity -1.02e-1 0.189 9.4e-3 -4e-5 0 3.281 -2.053 # < 5 M Li,Na,KOH
+	-dw 5.27e-9 478 0.8695
 2 H2O = O2 + 4 H+ + 4 e-
-	-log_k  -86.08
+	-log_k -86.08
 	-delta_h 134.79 kcal
-	-Vm	5.7889  6.3536  3.2528  -3.0417  -0.3943 # supcrt
-	-dw	2.35e-9
+	-Vm 5.7889 6.3536 3.2528 -3.0417 -0.3943 # supcrt
+	-dw 2.35e-9
 2 H+ + 2 e- = H2
-	-log_k  -3.15
+	-log_k -3.15
 	-delta_h -1.759 kcal
-	-Vm	6.52  0.78  0.12 # supcrt
-	-dw	5.13e-9
+	-Vm 6.52 0.78 0.12 # supcrt
+	-dw 5.13e-9
 H+ + Cl- = HCl
-	-log_k  -0.5
-	-analytical_expression  0.334  -2.684e-3  1.015 # from Pitzer.dat, up to 15 M HCl, 0 - 50�C
-	-gamma  0  0.4256
-	-viscosity  0.921  -0.765  8.32e-3  8.25e-4  2.53e-3 4.223
+	-log_k -0.5
+	-analytical_expression 0.334 -2.684e-3 1.015 # from Pitzer.dat, up to 15 M HCl, 0 - 50�C
+	-gamma 0 0.4256
+	-viscosity 0.921 -0.765 8.32e-3 8.25e-4 2.53e-3 4.223
 CO3-2 + H+ = HCO3-
-	-log_k  10.329;  -delta_h  -3.561 kcal
-	-analytic  107.8871  0.03252849  -5151.79  -38.92561  563713.9
-	-gamma  5.4  0
-	-Vm	10.26  -2.92  -12.58  -0.241  2.23  0  -5.49  320  2.83e-2  1.144
-	-viscosity  -0.6  1.366  -1.216e-2  0e-2  3.139e-2  -1.135  1.253
-	-dw	1.18e-9  -190  11.386
+	-log_k 10.329;  -delta_h -3.561 kcal
+	-analytic 107.8871 0.03252849 -5151.79 -38.92561 563713.9
+	-gamma 5.4 0
+	-Vm 10.26 -2.92 -12.58 -0.241 2.23 0 -5.49 320 2.83e-2 1.144
+	-viscosity -0.6 1.366 -1.216e-2 0e-2 3.139e-2 -1.135 1.253
+	-dw 1.18e-9 -190 11.386
 CO3-2 + 2 H+ = CO2 + H2O
-	-log_k  16.681
+	-log_k 16.681
 	-delta_h -5.738 kcal
-	-analytic  464.1965  0.09344813  -26986.16  -165.75951  2248628.9
-	-Vm	7.29  0.92  2.07  -1.23  -1.60 # McBride et al. 2015, JCED 60, 171
-	-gamma  0 0.066 # Rumpf et al. 1994, J. Sol. Chem. 23, 431
-	-dw	1.92e-9  -120 # TK dependence from Cadogan et al. 2014, , JCED 59, 519
-2CO2 = (CO2)2 # activity correction for CO2 solubility at high P, T
-	-log_k  -1.8
-	-analytical_expression  8.68  -0.0103  -2190
-	-Vm	14.58  1.84  4.14  -2.46  -3.20
-	-dw	1.92e-9  -120 # TK dependence from Cadogan et al. 2014, , JCED 59, 519
+	-analytic 464.1965 0.09344813 -26986.16 -165.75951 2248628.9
+	-Vm 7.29 0.92 2.07 -1.23 -1.6 # McBride et al. 2015, JCED 60, 171
+	-gamma 0 0.066 # Rumpf et al. 1994, J. Sol. Chem. 23, 431
+	-dw 1.92e-9 -120 # TK dependence from Cadogan et al. 2014, , JCED 59, 519
+2 CO2 = (CO2)2 # activity correction for CO2 solubility at high P, T
+	-log_k -1.8
+	-analytical_expression 8.68 -0.0103 -2190
+	-Vm 14.58 1.84 4.14 -2.46 -3.2
+	-dw 1.92e-9 -120 # TK dependence from Cadogan et al. 2014, , JCED 59, 519
 CO3-2 + 10 H+ + 8 e- = CH4 + 3 H2O
-	-log_k  41.071
+	-log_k 41.071
 	-delta_h -61.039 kcal
-	-Vm	9.01  -1.11  0  -1.85  -1.50 # Hnedkovsky et al., 1996, JCT 28, 125
-	-dw	1.85e-9
+	-Vm 9.01 -1.11 0 -1.85 -1.5 # Hnedkovsky et al., 1996, JCT 28, 125
+	-dw 1.85e-9
 SO4-2 + H+ = HSO4-
-	-log_k	1.988;  -delta_h 3.85	kcal
-	-analytic  -56.889  0.006473  2307.9  19.8858
-	-Vm	8.2 9.2590  2.1108  -3.1618 1.1748  0 -0.3 15 0 1
-	-viscosity  0.5  -6.97e-2  6.07e-2  1e-5  -0.1333  0.4865  0.7987
-	-dw	1.22e-9  1000  15.0  2.861
+	-log_k 1.988;  -delta_h 3.85 kcal
+	-analytic -56.889 0.006473 2307.9 19.8858
+	-Vm 8.2 9.259 2.1108 -3.1618 1.1748 0 -0.3 15 0 1
+	-viscosity 0.5 -6.97e-2 6.07e-2 1e-5 -0.1333 0.4865 0.7987
+	-dw 1.22e-9 1000 15 2.861
 HS- = S-2 + H+
-	-log_k  -12.918
-	-delta_h 12.1   kcal
-	-gamma  5.0	0
-	-dw	0.731e-9
+	-log_k -12.918
+	-delta_h 12.1 kcal
+	-gamma 5 0
+	-dw 0.731e-9
 SO4-2 + 9 H+ + 8 e- = HS- + 4 H2O
-	-log_k  33.65
-	-delta_h -60.140 kcal
-	-gamma  3.5	0
-	-Vm	5.0119  4.9799  3.4765  -2.9849  1.4410 # supcrt
-	-dw	1.73e-9
+	-log_k 33.65
+	-delta_h -60.14 kcal
+	-gamma 3.5 0
+	-Vm 5.0119 4.9799 3.4765 -2.9849 1.441 # supcrt
+	-dw 1.73e-9
 HS- + H+ = H2S
-	-log_k  6.994; -delta_h  -5.30 kcal
-	-analytical  -11.17  0.02386  3279.0
-	-Vm	1.39  28.3  0  -7.22  -0.59 # Hnedkovsky et al., 1996, JCT 28, 125
-	-dw	2.1e-9
-2H2S = (H2S)2 # activity correction for H2S solubility at high P, T
-	-analytical_expression   10.227  -0.01384  -2200
-	-Vm	36.41  -71.95  0  0  2.58
-	-dw	2.1e-9
+	-log_k 6.994; -delta_h -5.3 kcal
+	-analytical -11.17 0.02386 3279
+	-Vm 1.39 28.3 0 -7.22 -0.59 # Hnedkovsky et al., 1996, JCT 28, 125
+	-dw 2.1e-9
+2 H2S = (H2S)2 # activity correction for H2S solubility at high P, T
+	-analytical_expression 10.227 -0.01384 -2200
+	-Vm 36.41 -71.95 0 0 2.58
+	-dw 2.1e-9
 H2Sg = HSg- + H+
-	-log_k  -6.994; -delta_h  5.30 kcal
-	-analytical_expression  11.17  -0.02386  -3279.0
-	-gamma  3.5	0
-	-Vm	5.0119  4.9799  3.4765  -2.9849  1.4410 # supcrt
-	-dw	1.73e-9
-2H2Sg = (H2Sg)2 # activity correction for H2S solubility at high P, T
-	-analytical_expression   10.227  -0.01384  -2200
-	-Vm	36.41  -71.95  0  0  2.58
-	-dw	2.1e-9
+	-log_k -6.994; -delta_h 5.3 kcal
+	-analytical_expression 11.17 -0.02386 -3279
+	-gamma 3.5 0
+	-Vm 5.0119 4.9799 3.4765 -2.9849 1.441 # supcrt
+	-dw 1.73e-9
+2 H2Sg = (H2Sg)2 # activity correction for H2S solubility at high P, T
+	-analytical_expression 10.227 -0.01384 -2200
+	-Vm 36.41 -71.95 0 0 2.58
+	-dw 2.1e-9
 NO3- + 2 H+ + 2 e- = NO2- + H2O
-	-log_k  28.570
-	-delta_h -43.760 kcal
-	-gamma  3.0	0
-	-Vm	5.5864  5.8590  3.4472  -3.0212  1.1847 # supcrt
-	-dw	1.91e-9
+	-log_k 28.57
+	-delta_h -43.76 kcal
+	-gamma 3 0
+	-Vm 5.5864 5.859 3.4472 -3.0212 1.1847 # supcrt
+	-dw 1.91e-9
 2 NO3- + 12 H+ + 10 e- = N2 + 6 H2O
-	-log_k  207.08
-	-delta_h -312.130 kcal
-	-Vm	7 # Pray et al., 1952, IEC 44. 1146
-	-dw	1.96e-9  -90 # Cadogan et al. 2014, JCED 59, 519
+	-log_k 207.08
+	-delta_h -312.13 kcal
+	-Vm 7 # Pray et al., 1952, IEC 44 1146
+	-dw 1.96e-9 -90 # Cadogan et al. 2014, JCED 59, 519
 AmmH+ = Amm + H+
-	-log_k  -9.252
-	-delta_h 12.48  kcal
-	-analytic  0.6322  -0.001225  -2835.76
-	-Vm	6.69  2.8  3.58  -2.88  1.43
-	-viscosity  0.08  0  0  7.82e-3  -0.134  -0.986
-	-dw	2.28e-9
+	-log_k -9.252
+	-delta_h 12.48 kcal
+	-analytic 0.6322 -0.001225 -2835.76
+	-Vm 6.69 2.8 3.58 -2.88 1.43
+	-viscosity 0.08 0 0 7.82e-3 -0.134 -0.986
+	-dw 2.28e-9
 #NO3- + 10 H+ + 8 e- = AmmH+ + 3 H2O
 #	  -log_k  119.077
 #	  -delta_h -187.055	  kcal
 #	  -gamma  2.5	0
 #	  -Vm	4.837  2.345  5.522  -2.88 1.096  3  -1.456  75.0  7.17e-3  1
 AmmH+ + SO4-2 = AmmHSO4-
-	-gamma	6.54	-0.08
-	-log_k	1.106;	-delta_h  4.30 kcal
-	-Vm	-3.23  0  -68.42  0  -14.27  0  68.51  0  -0.4099  0.2339
-	-viscosity  0.24  0  0  3.3e-3  -0.10  0.528  0.748
-	-dw	1.35e-9  500  12.50  3.0  -1
+	-gamma 6.54 -0.08
+	-log_k 1.106;	-delta_h 4.3 kcal
+	-Vm -3.23 0 -68.42 0 -14.27 0 68.51 0 -0.4099 0.2339
+	-viscosity 0.24 0 0 3.3e-3 -0.1 0.528 0.748
+	-dw 1.35e-9 500 12.5 3 -1
 H3BO3 = H2BO3- + H+
-	-log_k  -9.24
-	-delta_h 3.224  kcal
+	-log_k -9.24
+	-delta_h 3.224 kcal
 H3BO3 + F- = BF(OH)3-
-	-log_k  -0.4
-	-delta_h 1.850  kcal
+	-log_k -0.4
+	-delta_h 1.85 kcal
 H3BO3 + 2 F- + H+ = BF2(OH)2- + H2O
-	-log_k  7.63
-	-delta_h 1.618  kcal
+	-log_k 7.63
+	-delta_h 1.618 kcal
 H3BO3 + 2 H+ + 3 F- = BF3OH- + 2 H2O
-	-log_k  13.67
+	-log_k 13.67
 	-delta_h -1.614 kcal
 H3BO3 + 3 H+ + 4 F- = BF4- + 3 H2O
-	-log_k  20.28
+	-log_k 20.28
 	-delta_h -1.846 kcal
 PO4-3 + H+ = HPO4-2
-	-log_k  12.346
-	-delta_h -3.530 kcal
-	-gamma  5.0	0
-	-dw	0.69e-9
-	-Vm	3.52  1.09  8.39  -2.82  3.34  0  0  0  0  1
+	-log_k 12.346
+	-delta_h -3.53 kcal
+	-gamma 5 0
+	-dw 0.69e-9
+	-Vm 3.52 1.09 8.39 -2.82 3.34 0 0 0 0 1
 PO4-3 + 2 H+ = H2PO4-
-	-log_k  19.553
-	-delta_h -4.520 kcal
-	-gamma  5.4	0
-	-Vm	5.58  8.06  12.2  -3.11  1.3  0  0  0  1.62e-2  1
-	-dw	0.846e-9
-PO4-3 + 3H+ = H3PO4
-	log_k   21.721 # log_k and delta_h from minteq.v4.dat, NIST46.3
-	delta_h -10.1   kJ
-	-Vm	7.47  12.4  6.29  -3.29  0
+	-log_k 19.553
+	-delta_h -4.52 kcal
+	-gamma 5.4 0
+	-Vm 5.58 8.06 12.2 -3.11 1.3 0 0 0 1.62e-2 1
+	-dw 0.846e-9
+PO4-3 + 3 H+ = H3PO4
+	log_k 21.721 # log_k and delta_h from minteq.v4.dat, NIST46.3
+	delta_h -10.1 kJ
+	-Vm 7.47 12.4 6.29 -3.29 0
 H+ + F- = HF
-	-log_k  3.18
-	-delta_h 3.18   kcal
-	-analytic  -2.033  0.012645  429.01
-	-Vm	3.4753  .7042  5.4732  -2.8081  -.0007 # supcrt
+	-log_k 3.18
+	-delta_h 3.18 kcal
+	-analytic -2.033 0.012645 429.01
+	-Vm 3.4753 .7042 5.4732 -2.8081 -.0007 # supcrt
 H+ + 2 F- = HF2-
-	-log_k  3.76
-	-delta_h 4.550  kcal
-	-Vm	5.2263  4.9797  3.7928  -2.9849  1.2934 # supcrt
+	-log_k 3.76
+	-delta_h 4.55 kcal
+	-Vm 5.2263 4.9797 3.7928 -2.9849 1.2934 # supcrt
 Ca+2 + H2O = CaOH+ + H+
-	-log_k  -12.78
+	-log_k -12.78
 Ca+2 + CO3-2 = CaCO3
-	-log_k  3.224; -delta_h  3.545 kcal
-	-analytic  -1228.732  -0.299440  35512.75  485.818
-	-dw 4.46e-10    # complexes: calc'd with the Pikal formula
-	-Vm	-.2430  -8.3748  9.0417  -2.4328  -.0300 # supcrt
+	-log_k 3.224; -delta_h 3.545 kcal
+	-analytic -1228.732 -0.29944 35512.75 485.818
+	-dw 4.46e-10 # complexes: calc'd with the Pikal formula
+	-Vm -.243 -8.3748 9.0417 -2.4328 -.03 # supcrt
 Ca+2 + CO3-2 + H+ = CaHCO3+
-	-log_k  10.91; -delta_h 4.38 kcal
-	-analytic  -6.009  3.377e-2  2044
-	-gamma  6.0	0
-	-Vm	30.19  .010  5.75  -2.78  .308 5.4
-	-dw	5.06e-10
+	-log_k 10.91; -delta_h 4.38 kcal
+	-analytic -6.009 3.377e-2 2044
+	-gamma 6 0
+	-Vm 30.19 .01 5.75 -2.78 .308 5.4
+	-dw 5.06e-10
 Ca+2 + SO4-2 = CaSO4
-	-log_k  2.25
-	-delta_h 1.325  kcal
+	-log_k 2.25
+	-delta_h 1.325 kcal
 	-dw 4.71e-10
-	-Vm	2.7910  -.9666  6.1300  -2.7390  -.0010 # supcrt
+	-Vm 2.791 -.9666 6.13 -2.739 -.001 # supcrt
 Ca+2 + HSO4- = CaHSO4+
-	-log_k  1.08
+	-log_k 1.08
 Ca+2 + PO4-3 = CaPO4-
-	-log_k  6.459
-	-delta_h 3.10   kcal
-	-gamma  5.4  0.0
+	-log_k 6.459
+	-delta_h 3.1 kcal
+	-gamma 5.4 0
 Ca+2 + HPO4-2 = CaHPO4
-	-log_k  2.739
+	-log_k 2.739
 	-delta_h 3.3 kcal
 Ca+2 + H2PO4- = CaH2PO4+
-	-log_k  1.408
+	-log_k 1.408
 	-delta_h 3.4 kcal
-	-gamma  5.4  0.0
+	-gamma 5.4 0
 # Ca+2 + F- = CaF+
 	# -log_k	0.94
 	# -delta_h 4.120	kcal
 	# -gamma	5.5  0.0
 	# -Vm   .9846  -5.3773  7.8635  -2.5567  .6911 5.5 # supcrt
 Mg+2 + H2O = MgOH+ + H+
-	-log_k  -11.44
+	-log_k -11.44
 	-delta_h 15.952 kcal
-	-gamma  6.5	0
+	-gamma 6.5 0
 Mg+2 + CO3-2 = MgCO3
-	-log_k  2.98
-	-delta_h 2.713  kcal
-	-analytic  0.9910  0.00667
-	-Vm	-0.5837  -9.2067  9.3687  -2.3984  -.0300 # supcrt
-	-dw	4.21e-10
+	-log_k 2.98
+	-delta_h 2.713 kcal
+	-analytic 0.991 0.00667
+	-Vm -0.5837 -9.2067 9.3687 -2.3984 -.03 # supcrt
+	-dw 4.21e-10
 Mg+2 + H+ + CO3-2 = MgHCO3+
-	-log_k  11.399
+	-log_k 11.399
 	-delta_h -2.771 kcal
-	-analytic  48.6721  0.03252849  -2614.335  -18.00263  563713.9
-	-gamma  4.0	0
-	-Vm	2.7171  -1.1469  6.2008  -2.7316  .5985 4 # supcrt
-	-dw	4.78e-10
+	-analytic 48.6721 0.03252849 -2614.335 -18.00263 563713.9
+	-gamma 4 0
+	-Vm 2.7171 -1.1469 6.2008 -2.7316 .5985 4 # supcrt
+	-dw 4.78e-10
 Mg+2 + SO4-2 = MgSO4
-	-gamma	0  0.20
-	-log_k	2.42; -delta_h  19.0 kJ
-	-analytical_expression  0  9.64e-3  -136 # mean salt gamma from Pitzer.dat and epsomite/hexahydrite/kieserite solubilities, 0 - 200 oC
-	-Vm	8.65  -10.21  29.58  -18.60  1.061
-	-viscosity  0.318  -5.4e-4  -3.42e-2  0.708  3.70e-3  0.696
-	-dw	4.45e-10
+	-gamma 0 0.2
+	-log_k 2.42; -delta_h 19 kJ
+	-analytical_expression 0 9.64e-3 -136 # mean salt gamma from Pitzer.dat and epsomite/hexahydrite/kieserite solubilities, 0 - 200 oC
+	-Vm 8.65 -10.21 29.58 -18.6 1.061
+	-viscosity 0.318 -5.4e-4 -3.42e-2 0.708 3.7e-3 0.696
+	-dw 4.45e-10
 SO4-2 + MgSO4 = Mg(SO4)2-2
-	-gamma  7  0.047
-	-log_k  0.52; -delta_h  -13.6 kJ
-	-analytical_expression  0  -1.51e-3  0  0  8.604e4 # mean salt gamma from Pitzer.dat and epsomite/hexahydrite/kieserite solubilities, 0 - 200 oC
-	-Vm	-8.14  -62.20  -15.96  3.29  -3.01  0  150  0  0.153  3.79e-2
-	-viscosity  -0.169  5e-4  -5.69e-2  0.110  2.03e-3  2.027  -1e-3
-	-dw	0.845e-9  -200  8.0  0  0.965
+	-gamma 7 0.047
+	-log_k 0.52; -delta_h -13.6 kJ
+	-analytical_expression 0 -1.51e-3 0 0 8.604e4 # mean salt gamma from Pitzer.dat and epsomite/hexahydrite/kieserite solubilities, 0 - 200 oC
+	-Vm -8.14 -62.2 -15.96 3.29 -3.01 0 150 0 0.153 3.79e-2
+	-viscosity -0.169 5e-4 -5.69e-2 0.11 2.03e-3 2.027 -1e-3
+	-dw 0.845e-9 -200 8 0 0.965
 Mg+2 + PO4-3 = MgPO4-
-	-log_k  6.589
-	-delta_h 3.10   kcal
-	-gamma  5.4	0
+	-log_k 6.589
+	-delta_h 3.1 kcal
+	-gamma 5.4 0
 Mg+2 + HPO4-2 = MgHPO4
-	-log_k  2.87
+	-log_k 2.87
 	-delta_h 3.3 kcal
 Mg+2 + H2PO4- = MgH2PO4+
-	-log_k  1.513
+	-log_k 1.513
 	-delta_h 3.4 kcal
-	-gamma  5.4	0
+	-gamma 5.4 0
 Mg+2 + F- = MgF+
-	-log_k  1.82
-	-delta_h 3.20   kcal
-	-gamma  4.5	0
-	-Vm	.6494  -6.1958  8.1852  -2.5229  .9706 4.5 # supcrt
+	-log_k 1.82
+	-delta_h 3.2 kcal
+	-gamma 4.5 0
+	-Vm .6494 -6.1958 8.1852 -2.5229 .9706 4.5 # supcrt
 Na+ + OH- = NaOH
-	-log_k  -10 # remove this complex
+	-log_k -10 # remove this complex
 Na+ + HCO3- = NaHCO3
-	-log_k  -0.06; -delta_h  21 kJ
-	-gamma	0  0.2
-	-Vm	7.95  0  0  0  0.609
-	-viscosity  -4e-2  -2.717  1.67e-5
-	-dw	6.73e-10
+	-log_k -0.06; -delta_h 21 kJ
+	-gamma 0 0.2
+	-Vm 7.95 0 0 0 0.609
+	-viscosity -4e-2 -2.717 1.67e-5
+	-dw 6.73e-10
 Na+ + SO4-2 = NaSO4-
-	-gamma 5.5  0
-	-log_k	0.6; -delta_h -14.4 kJ
-	-analytical_expression  255.903  0.10057  0  -1.11138e2  -8.5983e5 # mirabilite/thenardite solubilities, 0 - 200 oC
-	-Vm	1.99  -10.78  21.88  -12.70  1.601  5  32.38  501  1.565e-2  0.2325
-	-viscosity  0.20  -5.93e-2  -4.0e-4  8.46e-3  1.78e-3  2.308  -0.208
-	-dw	1.13e-9  -23  8.50  0.392  0.521
+	-gamma 5.5 0
+	-log_k 0.6; -delta_h -14.4 kJ
+	-analytical_expression 255.903 0.10057 0 -1.11138e2 -8.5983e5 # mirabilite/thenardite solubilities, 0 - 200 oC
+	-Vm 1.99 -10.78 21.88 -12.7 1.601 5 32.38 501 1.565e-2 0.2325
+	-viscosity 0.2 -5.93e-2 -4e-4 8.46e-3 1.78e-3 2.308 -0.208
+	-dw 1.13e-9 -23 8.5 0.392 0.521
 Na+ + HPO4-2 = NaHPO4-
-	-log_k  0.29
-	-gamma  5.4	0
-	-Vm	5.2  8.1  13  -3  0.9  0  0  1.62e-2  1
+	-log_k 0.29
+	-gamma 5.4 0
+	-Vm 5.2 8.1 13 -3 0.9 0 0 1.62e-2 1
 Na+ + F- = NaF
-	-log_k  -0.24
-	-Vm	2.7483  -1.0708  6.1709  -2.7347  -.030 # supcrt
+	-log_k -0.24
+	-Vm 2.7483 -1.0708 6.1709 -2.7347 -.03 # supcrt
 K+ + HCO3- = KHCO3
-	-log_k  -0.35;  -delta_h  12 kJ
-	-gamma	0  9.4e-3
-	-Vm	9.48  0  0  0  -0.542
-	-viscosity  0.7  -1.289  9e-2
+	-log_k -0.35;  -delta_h 12 kJ
+	-gamma 0 9.4e-3
+	-Vm 9.48 0 0 0 -0.542
+	-viscosity 0.7 -1.289 9e-2
 K+ + SO4-2 = KSO4-
-	-gamma	5.4  0.19
-	-log_k	0.6; -delta_h -10.4 kJ
-	-analytical_expression  -3.0246  9.986e-3  0  0   1.093e5 # arcanite solubility, 0 - 200 oC
-	-Vm	13.48  -18.03  61.74  -19.60  2.046  5.4  -17.32  0  0.1522  1.919
-	-viscosity  -1.0  1.06  1e-4  -0.464  3.78e-2  0.539  -0.690
-	-dw	0.90e-9  63  8.48  0  1.80
+	-gamma 5.4 0.19
+	-log_k 0.6; -delta_h -10.4 kJ
+	-analytical_expression -3.0246 9.986e-3 0 0 1.093e5 # arcanite solubility, 0 - 200 oC
+	-Vm 13.48 -18.03 61.74 -19.6 2.046 5.4 -17.32 0 0.1522 1.919
+	-viscosity -1 1.06 1e-4 -0.464 3.78e-2 0.539 -0.69
+	-dw 0.9e-9 63 8.48 0 1.8
 K+ + HPO4-2 = KHPO4-
-	-log_k  0.29
-	-gamma  5.4	0
-	-Vm	5.4  8.1  19  -3.1  0.7  0  0  0  1.62e-2  1
+	-log_k 0.29
+	-gamma 5.4 0
+	-Vm 5.4 8.1 19 -3.1 0.7 0 0 0 1.62e-2 1
 Fe+2 + H2O = FeOH+ + H+
-	-log_k  -9.5
-	-delta_h 13.20  kcal
-	-gamma  5.0	0
-Fe+2 + 3H2O = Fe(OH)3- + 3H+
-	-log_k -31.0
+	-log_k -9.5
+	-delta_h 13.2 kcal
+	-gamma 5 0
+Fe+2 + 3 H2O = Fe(OH)3- + 3 H+
+	-log_k -31
 	-delta_h 30.3 kcal
-	-gamma  5.0 0
+	-gamma 5 0
 Fe+2 + Cl- = FeCl+
-	-log_k  0.14
+	-log_k 0.14
 Fe+2 + CO3-2 = FeCO3
-	-log_k  4.38
+	-log_k 4.38
 Fe+2 + HCO3- = FeHCO3+
-	-log_k  2.0
+	-log_k 2
 Fe+2 + SO4-2 = FeSO4
-	-log_k  2.25
-	-delta_h 3.230  kcal
-	-Vm	-13  0  123
+	-log_k 2.25
+	-delta_h 3.23 kcal
+	-Vm -13 0 123
 Fe+2 + HSO4- = FeHSO4+
-	-log_k  1.08
-Fe+2 + 2HS- = Fe(HS)2
-	-log_k  8.95
-Fe+2 + 3HS- = Fe(HS)3-
-	-log_k  10.987
+	-log_k 1.08
+Fe+2 + 2 HS- = Fe(HS)2
+	-log_k 8.95
+Fe+2 + 3 HS- = Fe(HS)3-
+	-log_k 10.987
 Fe+2 + HPO4-2 = FeHPO4
-	-log_k  3.6
+	-log_k 3.6
 Fe+2 + H2PO4- = FeH2PO4+
-	-log_k  2.7
-	-gamma  5.4	0
+	-log_k 2.7
+	-gamma 5.4 0
 Fe+2 + F- = FeF+
-	-log_k  1.0
+	-log_k 1
 Fe+2 = Fe+3 + e-
-	-log_k  -13.02
-	-delta_h 9.680  kcal
-	-gamma  9.0	0
+	-log_k -13.02
+	-delta_h 9.68 kcal
+	-gamma 9 0
 Fe+3 + H2O = FeOH+2 + H+
-	-log_k  -2.19
-	-delta_h 10.4   kcal
-	-gamma  5.0	0
+	-log_k -2.19
+	-delta_h 10.4 kcal
+	-gamma 5 0
 Fe+3 + 2 H2O = Fe(OH)2+ + 2 H+
-	-log_k  -5.67
-	-delta_h 17.1   kcal
-	-gamma  5.4	0
+	-log_k -5.67
+	-delta_h 17.1 kcal
+	-gamma 5.4 0
 Fe+3 + 3 H2O = Fe(OH)3 + 3 H+
-	-log_k  -12.56
-	-delta_h 24.8   kcal
+	-log_k -12.56
+	-delta_h 24.8 kcal
 Fe+3 + 4 H2O = Fe(OH)4- + 4 H+
-	-log_k  -21.6
-	-delta_h 31.9   kcal
-	-gamma  5.4	0
-Fe+2 + 2H2O = Fe(OH)2 + 2H+
-	-log_k  -20.57
+	-log_k -21.6
+	-delta_h 31.9 kcal
+	-gamma 5.4 0
+Fe+2 + 2 H2O = Fe(OH)2 + 2 H+
+	-log_k -20.57
 	-delta_h 28.565 kcal
 2 Fe+3 + 2 H2O = Fe2(OH)2+4 + 2 H+
-	-log_k  -2.95
-	-delta_h 13.5   kcal
+	-log_k -2.95
+	-delta_h 13.5 kcal
 3 Fe+3 + 4 H2O = Fe3(OH)4+5 + 4 H+
-	-log_k  -6.3
-	-delta_h 14.3   kcal
+	-log_k -6.3
+	-delta_h 14.3 kcal
 Fe+3 + Cl- = FeCl+2
-	-log_k  1.48
-	-delta_h 5.6    kcal
-	-gamma  5.0	0
+	-log_k 1.48
+	-delta_h 5.6 kcal
+	-gamma 5 0
 Fe+3 + 2 Cl- = FeCl2+
-	-log_k  2.13
-	-gamma  5.0	0
+	-log_k 2.13
+	-gamma 5 0
 Fe+3 + 3 Cl- = FeCl3
-	-log_k  1.13
+	-log_k 1.13
 Fe+3 + SO4-2 = FeSO4+
-	-log_k  4.04
-	-delta_h 3.91   kcal
-	-gamma  5.0	0
+	-log_k 4.04
+	-delta_h 3.91 kcal
+	-gamma 5 0
 Fe+3 + HSO4- = FeHSO4+2
-	-log_k  2.48
+	-log_k 2.48
 Fe+3 + 2 SO4-2 = Fe(SO4)2-
-	-log_k  5.38
-	-delta_h 4.60   kcal
+	-log_k 5.38
+	-delta_h 4.6 kcal
 Fe+3 + HPO4-2 = FeHPO4+
-	-log_k  5.43
-	-delta_h 5.76   kcal
-	-gamma  5.0	0
+	-log_k 5.43
+	-delta_h 5.76 kcal
+	-gamma 5 0
 Fe+3 + H2PO4- = FeH2PO4+2
-	-log_k  5.43
-	-gamma  5.4	0
+	-log_k 5.43
+	-gamma 5.4 0
 Fe+3 + F- = FeF+2
-	-log_k  6.2
-	-delta_h 2.7    kcal
-	-gamma  5.0	0
+	-log_k 6.2
+	-delta_h 2.7 kcal
+	-gamma 5 0
 Fe+3 + 2 F- = FeF2+
-	-log_k  10.8
-	-delta_h 4.8    kcal
-	-gamma  5.0	0
+	-log_k 10.8
+	-delta_h 4.8 kcal
+	-gamma 5 0
 Fe+3 + 3 F- = FeF3
-	-log_k  14.0
-	-delta_h 5.4    kcal
+	-log_k 14
+	-delta_h 5.4 kcal
 Mn+2 + H2O = MnOH+ + H+
-	-log_k  -10.59
-	-delta_h 14.40  kcal
-	-gamma  5.0	0
-Mn+2 + 3H2O = Mn(OH)3- + 3H+
-	-log_k  -34.8
-	-gamma  5.0	0
+	-log_k -10.59
+	-delta_h 14.4 kcal
+	-gamma 5 0
+Mn+2 + 3 H2O = Mn(OH)3- + 3 H+
+	-log_k -34.8
+	-gamma 5 0
 Mn+2 + Cl- = MnCl+
-	-log_k  0.61
-	-gamma  5.0	0
-	-Vm	7.25  -1.08  -25.8  -2.73  3.99  5  0  0  0  1
+	-log_k 0.61
+	-gamma 5 0
+	-Vm 7.25 -1.08 -25.8 -2.73 3.99 5 0 0 0 1
 Mn+2 + 2 Cl- = MnCl2
-	-log_k  0.25
-	-Vm	1e-5  0  144
+	-log_k 0.25
+	-Vm 1e-5 0 144
 Mn+2 + 3 Cl- = MnCl3-
-	-log_k  -0.31
-	-gamma  5.0	0
-	-Vm	11.8  0  0  0  2.4  0  0  0  3.6e-2  1
+	-log_k -0.31
+	-gamma 5 0
+	-Vm 11.8 0 0 0 2.4 0 0 0 3.6e-2 1
 Mn+2 + CO3-2 = MnCO3
-	-log_k  4.9
+	-log_k 4.9
 Mn+2 + HCO3- = MnHCO3+
-	-log_k  1.95
-	-gamma  5.0	0
+	-log_k 1.95
+	-gamma 5 0
 Mn+2 + SO4-2 = MnSO4
-	-log_k  2.25
-	-delta_h 3.370  kcal
-	-Vm	-1.31  -1.83  62.3  -2.7
+	-log_k 2.25
+	-delta_h 3.37 kcal
+	-Vm -1.31 -1.83 62.3 -2.7
 Mn+2 + 2 NO3- = Mn(NO3)2
-	-log_k  0.6
+	-log_k 0.6
 	-delta_h -0.396 kcal
-	-Vm	6.16  0  29.4  0  0.9
+	-Vm 6.16 0 29.4 0 0.9
 Mn+2 + F- = MnF+
-	-log_k  0.84
-	-gamma  5.0	0
+	-log_k 0.84
+	-gamma 5 0
 Mn+2 = Mn+3 + e-
-	-log_k  -25.51
-	-delta_h 25.80  kcal
-	-gamma  9.0	0
+	-log_k -25.51
+	-delta_h 25.8 kcal
+	-gamma 9 0
 Al+3 + H2O = AlOH+2 + H+
-	-log_k  -5.0
-	-delta_h 11.49  kcal
-	-analytic	  -38.253 0.0	-656.27 14.327
-	-gamma  5.4	0
-	-Vm	-1.46  -11.4  10.2  -2.31  1.67  5.4  0  0  0  1  # Barta and Hepler, 1986, Can. J. Chem. 64, 353.
+	-log_k -5
+	-delta_h 11.49 kcal
+	-analytic -38.253 0 -656.27 14.327
+	-gamma 5.4 0
+	-Vm -1.46 -11.4 10.2 -2.31 1.67 5.4 0 0 0 1 # Barta and Hepler, 1986, Can. J. Chem. 64, 353
 Al+3 + 2 H2O = Al(OH)2+ + 2 H+
-	-log_k  -10.1
-	-delta_h 26.90  kcal
-	-gamma  5.4	0
-	-analytic	  88.50   0.0	-9391.6 -27.121
+	-log_k -10.1
+	-delta_h 26.9 kcal
+	-gamma 5.4 0
+	-analytic 88.5 0 -9391.6 -27.121
 Al+3 + 3 H2O = Al(OH)3 + 3 H+
-	-log_k  -16.9
-	-delta_h 39.89  kcal
-	-analytic	  226.374 0.0	-18247.8	-73.597
+	-log_k -16.9
+	-delta_h 39.89 kcal
+	-analytic 226.374 0 -18247.8 -73.597
 Al+3 + 4 H2O = Al(OH)4- + 4 H+
-	-log_k  -22.7
-	-delta_h 42.30  kcal
-	-analytic	  51.578  0.0	-11168.9	-14.865
-	-gamma  4.5	0
+	-log_k -22.7
+	-delta_h 42.3 kcal
+	-analytic 51.578 0 -11168.9 -14.865
+	-gamma 4.5 0
 	-dw 1.04e-9 # Mackin & Aller, 1983, GCA 47, 959
 Al+3 + SO4-2 = AlSO4+
-	-log_k  3.5
+	-log_k 3.5
 	-delta_h 2.29 kcal
-	-gamma  4.5	0
-Al+3 + 2SO4-2 = Al(SO4)2-
-	-log_k  5.0
+	-gamma 4.5 0
+Al+3 + 2 SO4-2 = Al(SO4)2-
+	-log_k 5
 	-delta_h 3.11 kcal
-	-gamma  4.5	0
+	-gamma 4.5 0
 Al+3 + HSO4- = AlHSO4+2
-	-log_k  0.46
+	-log_k 0.46
 Al+3 + F- = AlF+2
-	-log_k  7.0
-	-delta_h 1.060  kcal
-	-gamma  5.4	0
+	-log_k 7
+	-delta_h 1.06 kcal
+	-gamma 5.4 0
 Al+3 + 2 F- = AlF2+
-	-log_k  12.7
-	-delta_h 1.980  kcal
-	-gamma  5.4	0
+	-log_k 12.7
+	-delta_h 1.98 kcal
+	-gamma 5.4 0
 Al+3 + 3 F- = AlF3
-	-log_k  16.8
-	-delta_h 2.160  kcal
+	-log_k 16.8
+	-delta_h 2.16 kcal
 Al+3 + 4 F- = AlF4-
-	-log_k  19.4
-	-delta_h 2.20   kcal
-	-gamma  4.5	0
+	-log_k 19.4
+	-delta_h 2.2 kcal
+	-gamma 4.5 0
 # Al+3 + 5 F- = AlF5-2
 	# log_k 20.6
 	# delta_h 1.840 kcal
@@ -662,679 +665,679 @@ Al+3 + 4 F- = AlF4-
 	# log_k 20.6
 	# delta_h -1.670	kcal
 H4SiO4 = H3SiO4- + H+
-	-log_k  -9.83
-	-delta_h 6.12   kcal
-	-analytic	  -302.3724	  -0.050698	  15669.69	108.18466	  -1119669.0
-	-gamma  4	  0
-	-Vm	7.94  1.0881  5.3224  -2.8240  1.4767 # supcrt + H2O in a1
+	-log_k -9.83
+	-delta_h 6.12 kcal
+	-analytic -302.3724 -0.050698 15669.69 108.18466 -1119669
+	-gamma 4 0
+	-Vm 7.94 1.0881 5.3224 -2.824 1.4767 # supcrt  H2O in a1
 H4SiO4 = H2SiO4-2 + 2 H+
-	-log_k  -23.0
-	-delta_h 17.6   kcal
-	-analytic	  -294.0184	  -0.072650	  11204.49	108.18466	  -1119669.0
-	-gamma  5.4	0
+	-log_k -23
+	-delta_h 17.6 kcal
+	-analytic -294.0184 -0.07265 11204.49 108.18466 -1119669
+	-gamma 5.4 0
 H4SiO4 + 4 H+ + 6 F- = SiF6-2 + 4 H2O
-	-log_k  30.18
-	-delta_h -16.260	kcal
-	-gamma  5.0	0
-	-Vm	8.5311  13.0492  .6211  -3.3185  2.7716 # supcrt
+	-log_k 30.18
+	-delta_h -16.26 kcal
+	-gamma 5 0
+	-Vm 8.5311 13.0492 .6211 -3.3185 2.7716 # supcrt
 Ba+2 + H2O = BaOH+ + H+
-	-log_k  -13.47
-	-gamma  5.0	0
+	-log_k -13.47
+	-gamma 5 0
 Ba+2 + CO3-2 = BaCO3
-	-log_k  2.71
-	-delta_h 3.55   kcal
-	-analytic	  0.113   0.008721
-	-Vm	.2907  -7.0717  8.5295  -2.4867  -.0300 # supcrt
+	-log_k 2.71
+	-delta_h 3.55 kcal
+	-analytic 0.113 0.008721
+	-Vm .2907 -7.0717 8.5295 -2.4867 -.03 # supcrt
 Ba+2 + HCO3- = BaHCO3+
-	-log_k  0.982
+	-log_k 0.982
 	-delta_h 5.56 kcal
-	-analytic	  -3.0938 0.013669
+	-analytic -3.0938 0.013669
 Ba+2 + SO4-2 = BaSO4
-	-log_k  2.7
+	-log_k 2.7
 Sr+2 + H2O = SrOH+ + H+
-	-log_k  -13.29
-	-gamma  5.0	0
+	-log_k -13.29
+	-gamma 5 0
 Sr+2 + CO3-2 + H+ = SrHCO3+
-	-log_k  11.509
-	-delta_h 2.489  kcal
-	-analytic	  104.6391	0.04739549	 -5151.79	-38.92561	  563713.9
-	-gamma  5.4	0
+	-log_k 11.509
+	-delta_h 2.489 kcal
+	-analytic 104.6391 0.04739549 -5151.79 -38.92561 563713.9
+	-gamma 5.4 0
 Sr+2 + CO3-2 = SrCO3
-	-log_k  2.81
-	-delta_h 5.22   kcal
-	-analytic	  -1.019  0.012826
-	-Vm	-.1787  -8.2177  8.9799  -2.4393  -.0300 # supcrt
+	-log_k 2.81
+	-delta_h 5.22 kcal
+	-analytic -1.019 0.012826
+	-Vm -.1787 -8.2177 8.9799 -2.4393 -.03 # supcrt
 Sr+2 + SO4-2 = SrSO4
-	-log_k  2.29
-	-delta_h 2.08   kcal
-	-Vm	6.7910  -.9666  6.1300  -2.7390  -.0010 # celestite solubility
+	-log_k 2.29
+	-delta_h 2.08 kcal
+	-Vm 6.791 -.9666 6.13 -2.739 -.001 # celestite solubility
 Li+ + SO4-2 = LiSO4-
-	-log_k  0.64
-	-gamma  5.0	0
+	-log_k 0.64
+	-gamma 5 0
 Cu+2 + e- = Cu+
-	-log_k  2.72
-	-delta_h 1.65   kcal
-	-gamma  2.5	0
-Cu+ + 2Cl- = CuCl2-
-	-log_k  5.50
+	-log_k 2.72
+	-delta_h 1.65 kcal
+	-gamma 2.5 0
+Cu+ + 2 Cl- = CuCl2-
+	-log_k 5.5
 	-delta_h -0.42 kcal
-	-gamma  4.0  0
-Cu+ + 3Cl- = CuCl3-2
-	-log_k  5.70
+	-gamma 4 0
+Cu+ + 3 Cl- = CuCl3-2
+	-log_k 5.7
 	-delta_h 0.26 kcal
-	-gamma  5.0  0.0
+	-gamma 5 0
 Cu+2 + CO3-2 = CuCO3
-	-log_k  6.73
-Cu+2 + 2CO3-2 = Cu(CO3)2-2
-	-log_k  9.83
+	-log_k 6.73
+Cu+2 + 2 CO3-2 = Cu(CO3)2-2
+	-log_k 9.83
 Cu+2 + HCO3- = CuHCO3+
-	-log_k  2.7
+	-log_k 2.7
 Cu+2 + Cl- = CuCl+
-	-log_k  0.43
+	-log_k 0.43
 	-delta_h 8.65 kcal
-	-gamma  4.0  0
-	-Vm	-4.19  0  30.4  0  0  4  0  0  1.94e-2  1
-Cu+2 + 2Cl- = CuCl2
-	-log_k  0.16
+	-gamma 4 0
+	-Vm -4.19 0 30.4 0 0 4 0 0 1.94e-2 1
+Cu+2 + 2 Cl- = CuCl2
+	-log_k 0.16
 	-delta_h 10.56 kcal
-	-Vm	26.8  0  -136
-Cu+2 + 3Cl- = CuCl3-
-	-log_k  -2.29
+	-Vm 26.8 0 -136
+Cu+2 + 3 Cl- = CuCl3-
+	-log_k -2.29
 	-delta_h 13.69 kcal
-	-gamma  4.0  0
-Cu+2 + 4Cl- = CuCl4-2
-	-log_k  -4.59
+	-gamma 4 0
+Cu+2 + 4 Cl- = CuCl4-2
+	-log_k -4.59
 	-delta_h 17.78 kcal
-	-gamma  5.0  0
+	-gamma 5 0
 Cu+2 + F- = CuF+
-	-log_k  1.26
+	-log_k 1.26
 	-delta_h 1.62 kcal
 Cu+2 + H2O = CuOH+ + H+
-	-log_k  -8.0
-	-gamma  4.0	0
+	-log_k -8
+	-gamma 4 0
 Cu+2 + 2 H2O = Cu(OH)2 + 2 H+
-	-log_k  -13.68
+	-log_k -13.68
 Cu+2 + 3 H2O = Cu(OH)3- + 3 H+
-	-log_k  -26.9
+	-log_k -26.9
 Cu+2 + 4 H2O = Cu(OH)4-2 + 4 H+
-	-log_k  -39.6
-2Cu+2 + 2H2O = Cu2(OH)2+2 + 2H+
-	-log_k  -10.359
+	-log_k -39.6
+2 Cu+2 + 2 H2O = Cu2(OH)2+2 + 2 H+
+	-log_k -10.359
 	-delta_h 17.539 kcal
-	-analytical  2.497  0.0  -3833.0
+	-analytical 2.497 0 -3833
 Cu+2 + SO4-2 = CuSO4
-	-log_k  2.31
-	-delta_h 1.220  kcal
-	-Vm	5.21  0  -14.6
-Cu+2 + 3HS- = Cu(HS)3-
-	-log_k  25.9
+	-log_k 2.31
+	-delta_h 1.22 kcal
+	-Vm 5.21 0 -14.6
+Cu+2 + 3 HS- = Cu(HS)3-
+	-log_k 25.9
 Zn+2 + H2O = ZnOH+ + H+
-	-log_k  -8.96
+	-log_k -8.96
 	-delta_h 13.4 kcal
 Zn+2 + 2 H2O = Zn(OH)2 + 2 H+
-	-log_k  -16.9
+	-log_k -16.9
 Zn+2 + 3 H2O = Zn(OH)3- + 3 H+
-	-log_k  -28.4
+	-log_k -28.4
 Zn+2 + 4 H2O = Zn(OH)4-2 + 4 H+
-	-log_k  -41.2
+	-log_k -41.2
 Zn+2 + Cl- = ZnCl+
-	-log_k  0.43
+	-log_k 0.43
 	-delta_h 7.79 kcal
-	-gamma  4.0  0
-	-Vm	14.8  -3.91  -105.7  -2.62  0.203  4  0  0  -5.05e-2  1
+	-gamma 4 0
+	-Vm 14.8 -3.91 -105.7 -2.62 0.203 4 0 0 -5.05e-2 1
 Zn+2 + 2 Cl- = ZnCl2
-	-log_k  0.45
+	-log_k 0.45
 	-delta_h 8.5 kcal
-	-Vm	-10.1  4.57  241  -2.97  -1e-3
-Zn+2 + 3Cl- = ZnCl3-
-	-log_k  0.5
+	-Vm -10.1 4.57 241 -2.97 -1e-3
+Zn+2 + 3 Cl- = ZnCl3-
+	-log_k 0.5
 	-delta_h 9.56 kcal
-	-gamma  4.0  0
-	-Vm	0.772  15.5  -0.349  -3.42  1.25  0  -7.77  0  0  1
-Zn+2 + 4Cl- = ZnCl4-2
-	-log_k  0.2
+	-gamma 4 0
+	-Vm 0.772 15.5 -0.349 -3.42 1.25 0 -7.77 0 0 1
+Zn+2 + 4 Cl- = ZnCl4-2
+	-log_k 0.2
 	-delta_h 10.96 kcal
-	-gamma  5.0  0
-	-Vm	28.42  28  -5.26  -3.94  2.67  0  0  0  4.62e-2 1
+	-gamma 5 0
+	-Vm 28.42 28 -5.26 -3.94 2.67 0 0 0 4.62e-2 1
 Zn+2 + H2O + Cl- = ZnOHCl + H+
-	-log_k  -7.48
-Zn+2 + 2HS- = Zn(HS)2
-	-log_k  14.94
-Zn+2 + 3HS- = Zn(HS)3-
-	-log_k  16.1
+	-log_k -7.48
+Zn+2 + 2 HS- = Zn(HS)2
+	-log_k 14.94
+Zn+2 + 3 HS- = Zn(HS)3-
+	-log_k 16.1
 Zn+2 + CO3-2 = ZnCO3
-	-log_k  5.3
-Zn+2 + 2CO3-2 = Zn(CO3)2-2
-	-log_k  9.63
+	-log_k 5.3
+Zn+2 + 2 CO3-2 = Zn(CO3)2-2
+	-log_k 9.63
 Zn+2 + HCO3- = ZnHCO3+
-	-log_k  2.1
+	-log_k 2.1
 Zn+2 + SO4-2 = ZnSO4
-	-log_k  2.37
+	-log_k 2.37
 	-delta_h 1.36 kcal
-	-Vm	2.51  0  18.8
-Zn+2 + 2SO4-2 = Zn(SO4)2-2
-	-log_k  3.28
-	-Vm	10.9  0  -98.7  0  0  0  24  0 -0.236  1
+	-Vm 2.51 0 18.8
+Zn+2 + 2 SO4-2 = Zn(SO4)2-2
+	-log_k 3.28
+	-Vm 10.9 0 -98.7 0 0 0 24 0 -0.236 1
 Zn+2 + Br- = ZnBr+
-	-log_k  -0.58
-Zn+2 + 2Br- = ZnBr2
-	-log_k  -0.98
+	-log_k -0.58
+Zn+2 + 2 Br- = ZnBr2
+	-log_k -0.98
 Zn+2 + F- = ZnF+
-	-log_k  1.15
+	-log_k 1.15
 	-delta_h 2.22 kcal
 Cd+2 + H2O = CdOH+ + H+
-	-log_k  -10.08
+	-log_k -10.08
 	-delta_h 13.1 kcal
 Cd+2 + 2 H2O = Cd(OH)2 + 2 H+
-	-log_k  -20.35
+	-log_k -20.35
 Cd+2 + 3 H2O = Cd(OH)3- + 3 H+
-	-log_k  -33.3
+	-log_k -33.3
 Cd+2 + 4 H2O = Cd(OH)4-2 + 4 H+
-	-log_k  -47.35
-2Cd+2 + H2O = Cd2OH+3 + H+
-	-log_k  -9.39
+	-log_k -47.35
+2 Cd+2 + H2O = Cd2OH+3 + H+
+	-log_k -9.39
 	-delta_h 10.9 kcal
 Cd+2 + H2O + Cl- = CdOHCl + H+
-	-log_k  -7.404
+	-log_k -7.404
 	-delta_h 4.355 kcal
 Cd+2 + NO3- = CdNO3+
-	-log_k  0.4
+	-log_k 0.4
 	-delta_h -5.2 kcal
-	-Vm	5.95  0  -1.11  0  2.67  7  0  0  1.53e-2  1
+	-Vm 5.95 0 -1.11 0 2.67 7 0 0 1.53e-2 1
 Cd+2 + Cl- = CdCl+
-	-log_k  1.98
+	-log_k 1.98
 	-delta_h 0.59 kcal
-	-Vm	5.69  0  -30.2  0  0  6  0  0  0.112  1
+	-Vm 5.69 0 -30.2 0 0 6 0 0 0.112 1
 Cd+2 + 2 Cl- = CdCl2
-	-log_k  2.6
+	-log_k 2.6
 	-delta_h 1.24 kcal
-	-Vm	5.53
+	-Vm 5.53
 Cd+2 + 3 Cl- = CdCl3-
-	-log_k  2.4
+	-log_k 2.4
 	-delta_h 3.9 kcal
-	-Vm	4.6  0  83.9  0  0  0  0  0  0  1
+	-Vm 4.6 0 83.9 0 0 0 0 0 0 1
 Cd+2 + CO3-2 = CdCO3
-	-log_k  2.9
-Cd+2 + 2CO3-2 = Cd(CO3)2-2
-	-log_k  6.4
+	-log_k 2.9
+Cd+2 + 2 CO3-2 = Cd(CO3)2-2
+	-log_k 6.4
 Cd+2 + HCO3- = CdHCO3+
-	-log_k  1.5
+	-log_k 1.5
 Cd+2 + SO4-2 = CdSO4
-	-log_k  2.46
+	-log_k 2.46
 	-delta_h 1.08 kcal
-	-Vm	10.4  0  57.9
-Cd+2 + 2SO4-2 = Cd(SO4)2-2
-	-log_k  3.5
-	-Vm	-6.29  0  -93  0  9.5  7  0  0  0  1
+	-Vm 10.4 0 57.9
+Cd+2 + 2 SO4-2 = Cd(SO4)2-2
+	-log_k 3.5
+	-Vm -6.29 0 -93 0 9.5 7 0 0 0 1
 Cd+2 + Br- = CdBr+
-	-log_k  2.17
+	-log_k 2.17
 	-delta_h -0.81 kcal
-Cd+2 + 2Br- = CdBr2
-	-log_k  2.9
+Cd+2 + 2 Br- = CdBr2
+	-log_k 2.9
 Cd+2 + F- = CdF+
-	-log_k  1.1
-Cd+2 + 2F- = CdF2
-	-log_k  1.5
+	-log_k 1.1
+Cd+2 + 2 F- = CdF2
+	-log_k 1.5
 Cd+2 + HS- = CdHS+
-	-log_k  10.17
-Cd+2 + 2HS- = Cd(HS)2
-	-log_k  16.53
-Cd+2 + 3HS- = Cd(HS)3-
-	-log_k  18.71
-Cd+2 + 4HS- = Cd(HS)4-2
-	-log_k  20.9
+	-log_k 10.17
+Cd+2 + 2 HS- = Cd(HS)2
+	-log_k 16.53
+Cd+2 + 3 HS- = Cd(HS)3-
+	-log_k 18.71
+Cd+2 + 4 HS- = Cd(HS)4-2
+	-log_k 20.9
 Pb+2 + H2O = PbOH+ + H+
-	-log_k  -7.71
+	-log_k -7.71
 Pb+2 + 2 H2O = Pb(OH)2 + 2 H+
-	-log_k  -17.12
+	-log_k -17.12
 Pb+2 + 3 H2O = Pb(OH)3- + 3 H+
-	-log_k  -28.06
+	-log_k -28.06
 Pb+2 + 4 H2O = Pb(OH)4-2 + 4 H+
-	-log_k  -39.7
+	-log_k -39.7
 2 Pb+2 + H2O = Pb2OH+3 + H+
-	-log_k  -6.36
+	-log_k -6.36
 Pb+2 + Cl- = PbCl+
-	-log_k  1.6
+	-log_k 1.6
 	-delta_h 4.38 kcal
-	-Vm	2.8934  -.7165  6.0316  -2.7494  .1281 6 # supcrt
+	-Vm 2.8934 -.7165 6.0316 -2.7494 .1281 6 # supcrt
 Pb+2 + 2 Cl- = PbCl2
-	-log_k  1.8
+	-log_k 1.8
 	-delta_h 1.08 kcal
-	-Vm	6.5402  8.1879  2.5318  -3.1175  -.0300 # supcrt
+	-Vm 6.5402 8.1879 2.5318 -3.1175 -.03 # supcrt
 Pb+2 + 3 Cl- = PbCl3-
-	-log_k  1.7
+	-log_k 1.7
 	-delta_h 2.17 kcal
-	-Vm	11.0396  19.1743  -1.7863  -3.5717  .7356 # supcrt
+	-Vm 11.0396 19.1743 -1.7863 -3.5717 .7356 # supcrt
 Pb+2 + 4 Cl- = PbCl4-2
-	-log_k  1.38
+	-log_k 1.38
 	-delta_h 3.53 kcal
-	-Vm	16.4150  32.2997  -6.9452  -4.1143  2.3118 # supcrt
+	-Vm 16.415 32.2997 -6.9452 -4.1143 2.3118 # supcrt
 Pb+2 + CO3-2 = PbCO3
-	-log_k  7.24
+	-log_k 7.24
 Pb+2 + 2 CO3-2 = Pb(CO3)2-2
-	-log_k  10.64
+	-log_k 10.64
 Pb+2 + HCO3- = PbHCO3+
-	-log_k  2.9
+	-log_k 2.9
 Pb+2 + SO4-2 = PbSO4
-	-log_k  2.75
+	-log_k 2.75
 Pb+2 + 2 SO4-2 = Pb(SO4)2-2
-	-log_k  3.47
-Pb+2 + 2HS- = Pb(HS)2
-	-log_k  15.27
-Pb+2 + 3HS- = Pb(HS)3-
-	-log_k  16.57
-3Pb+2 + 4H2O = Pb3(OH)4+2 + 4H+
-	-log_k  -23.88
+	-log_k 3.47
+Pb+2 + 2 HS- = Pb(HS)2
+	-log_k 15.27
+Pb+2 + 3 HS- = Pb(HS)3-
+	-log_k 16.57
+3 Pb+2 + 4 H2O = Pb3(OH)4+2 + 4 H+
+	-log_k -23.88
 	-delta_h 26.5 kcal
 Pb+2 + NO3- = PbNO3+
-	-log_k  1.17
+	-log_k 1.17
 Pb+2 + Br- = PbBr+
-	-log_k  1.77
+	-log_k 1.77
 	-delta_h 2.88 kcal
-Pb+2 + 2Br- = PbBr2
-	-log_k  1.44
+Pb+2 + 2 Br- = PbBr2
+	-log_k 1.44
 Pb+2 + F- = PbF+
-	-log_k  1.25
-Pb+2 + 2F- = PbF2
-	-log_k  2.56
-Pb+2 + 3F- = PbF3-
-	-log_k  3.42
-Pb+2 + 4F- = PbF4-2
-	-log_k  3.1
+	-log_k 1.25
+Pb+2 + 2 F- = PbF2
+	-log_k 2.56
+Pb+2 + 3 F- = PbF3-
+	-log_k 3.42
+Pb+2 + 4 F- = PbF4-2
+	-log_k 3.1
 
 PHASES
 Calcite
 	CaCO3 = CO3-2 + Ca+2
-	-log_k  -8.48
+	-log_k -8.48
 	-delta_h -2.297 kcal
-	-analytic 17.118  -0.046528  -3496 # 0 - 250�C, Ellis, 1959, Plummer and Busenberg, 1982
+	-analytic 17.118 -0.046528 -3496 # 0 - 250�C, Ellis, 1959, Plummer and Busenberg, 1982
 	-Vm 36.9 cm3/mol # MW (100.09 g/mol) / rho (2.71 g/cm3)
 Aragonite
 	CaCO3 = CO3-2 + Ca+2
-	-log_k  -8.336
+	-log_k -8.336
 	-delta_h -2.589 kcal
-	-analytic	  -171.9773	  -0.077993	  2903.293	71.595
+	-analytic -171.9773 -0.077993 2903.293 71.595
 	-Vm 34.04
 Dolomite
 	CaMg(CO3)2 = Ca+2 + Mg+2 + 2 CO3-2
-	-log_k  -17.09
-	-delta_h  -9.436 kcal
-	-analytic  31.283  -0.0898  -6438 #  25�C: Hemingway and Robie, 1994; 50�175�C: B�n�zeth et al., 2018, GCA 224, 262-275.
+	-log_k -17.09
+	-delta_h -9.436 kcal
+	-analytic 31.283 -0.0898 -6438 # 25�C: Hemingway and Robie, 1994; 50�175�C: B�n�zeth et al., 2018, GCA 224, 262-275
 	-Vm 64.5
 Siderite
 	FeCO3 = Fe+2 + CO3-2
-	-log_k  -10.89
-	-delta_h  -2.480 kcal
+	-log_k -10.89
+	-delta_h -2.48 kcal
 	-Vm 29.2
 Rhodochrosite
 	MnCO3 = Mn+2 + CO3-2
-	-log_k  -11.13
-	-delta_h  -1.430 kcal
+	-log_k -11.13
+	-delta_h -1.43 kcal
 	-Vm 31.1
 Strontianite
 	SrCO3 = Sr+2 + CO3-2
-	-log_k  -9.271
-	-delta_h -0.400 kcal
-	-analytic	  155.0305	0.0	-7239.594	  -56.58638
+	-log_k -9.271
+	-delta_h -0.4 kcal
+	-analytic 155.0305 0 -7239.594 -56.58638
 	-Vm 39.69
 Witherite
 	BaCO3 = Ba+2 + CO3-2
-	-log_k  -8.562
-	-delta_h  0.703 kcal
-	-analytic	  607.642 0.121098	-20011.25	  -236.4948
+	-log_k -8.562
+	-delta_h 0.703 kcal
+	-analytic 607.642 0.121098 -20011.25 -236.4948
 	-Vm 46
 Gypsum
 	CaSO4:2H2O = Ca+2 + SO4-2 + 2 H2O
-	-log_k  -4.58
+	-log_k -4.58
 	-delta_h -0.109 kcal
-	-analytic	  68.2401 0.0	-3221.51	-25.0627
-	-analytical_expression  93.7  5.99E-03  -4e3  -35.019 # better fits the appendix data of Appelo, 2015, AG 55, 62
-	-Vm 73.9 # 172.18 / 2.33  (Vm H2O = 13.9 cm3/mol)
+	-analytic 68.2401 0 -3221.51 -25.0627
+	-analytical_expression 93.7 5.99E-3 -4e3 -35.019 # better fits the appendix data of Appelo, 2015, AG 55, 62
+	-Vm 73.9 # 172.18 / 2.33 (Vm H2O = 13.9 cm3/mol)
 Anhydrite
 	CaSO4 = Ca+2 + SO4-2
-	-log_k  -4.36
-	-delta_h -1.710 kcal
-	-analytic  84.90  0  -3135.12  -31.79 # 50 - 160oC, 1 - 1e3 atm, anhydrite dissolution, Blount and Dickson, 1973, Am. Mineral. 58, 323.
+	-log_k -4.36
+	-delta_h -1.71 kcal
+	-analytic 84.9 0 -3135.12 -31.79 # 50 - 160oC, 1 - 1e3 atm, anhydrite dissolution, Blount and Dickson, 1973, Am. Mineral. 58, 323
 	-Vm 46.1 # 136.14 / 2.95
 Celestite
 	SrSO4 = Sr+2 + SO4-2
-	-log_k  -6.63
+	-log_k -6.63
 	-delta_h -4.037 kcal
 #	  -analytic	  -14805.9622	-2.4660924	 756968.533	 5436.3588	  -40553604.0
-	-analytic  -7.14 6.11e-3  75 0 0 -1.79e-5  # Howell et al., 1992, JCED 37, 464.
+	-analytic -7.14 6.11e-3 75 0 0 -1.79e-5 # Howell et al., 1992, JCED 37, 464
 	-Vm 46.4
 Barite
 	BaSO4 = Ba+2 + SO4-2
-	-log_k  -9.97
-	-delta_h  6.35 kcal
-	-analytical_expression  -282.43  -8.972e-2  5822  113.08 # Blount 1977; Templeton, 1960
+	-log_k -9.97
+	-delta_h 6.35 kcal
+	-analytical_expression -282.43 -8.972e-2 5822 113.08 # Blount 1977; Templeton, 1960
 	-Vm 52.9
 Arcanite
-	K2SO4  =  SO4-2 + 2 K+
-	log_k   -1.776; -delta_h 5 kcal
-	-analytical_expression   674.142  0.30423  -18037  -280.236  0  -1.44055e-4 # ref. 3
+	K2SO4 = SO4-2 + 2 K+
+	log_k -1.776; -delta_h 5 kcal
+	-analytical_expression 674.142 0.30423 -18037 -280.236 0 -1.44055e-4 # ref. 3
 	# Note, the Linke and Seidell data may give subsaturation in other xpt's, SI = -0.06
 	-Vm 65.5
 Mirabilite
-	Na2SO4:10H2O  =  SO4-2 + 2 Na+ + 10 H2O
-	-analytical_expression  -301.9326  -0.16232  0  141.078 # ref. 3
+	Na2SO4:10H2O = SO4-2 + 2 Na+ + 10 H2O
+	-analytical_expression -301.9326 -0.16232 0 141.078 # ref. 3
 	Vm 216
 Thenardite
 	Na2SO4 = 2 Na+ + SO4-2
-	-analytical_expression  57.185  8.6024e-2  0  -30.8341  0  -7.6905e-5 # ref. 3
+	-analytical_expression 57.185 8.6024e-2 0 -30.8341 0 -7.6905e-5 # ref. 3
 	-Vm 52.9
 Epsomite
-	MgSO4:7H2O  =  Mg+2 + SO4-2 + 7 H2O
-	log_k	 -1.74; -delta_h 10.57 kJ
-	-analytical_expression  -3.59  6.21e-3
+	MgSO4:7H2O = Mg+2 + SO4-2 + 7 H2O
+	log_k -1.74; -delta_h 10.57 kJ
+	-analytical_expression -3.59 6.21e-3
 	Vm 147
 Hexahydrite
-	MgSO4:6H2O  =  Mg+2 + SO4-2 + 6 H2O
-	log_k	 -1.57; -delta_h 2.35 kJ
-	-analytical_expression  -1.978  1.38e-3
+	MgSO4:6H2O = Mg+2 + SO4-2 + 6 H2O
+	log_k -1.57; -delta_h 2.35 kJ
+	-analytical_expression -1.978 1.38e-3
 	Vm 132
 Kieserite
-	MgSO4:H2O  =  Mg+2 + SO4-2 + H2O
-	log_k	 -1.16; -delta_h 9.22 kJ
-	-analytical_expression  29.485  -5.07e-2  0  -2.662  -7.95e5
+	MgSO4:H2O = Mg+2 + SO4-2 + H2O
+	log_k -1.16; -delta_h 9.22 kJ
+	-analytical_expression 29.485 -5.07e-2 0 -2.662 -7.95e5
 	Vm 53.8
 Hydroxyapatite
 	Ca5(PO4)3OH + 4 H+ = H2O + 3 HPO4-2 + 5 Ca+2
-	-log_k  -3.421
+	-log_k -3.421
 	-delta_h -36.155 kcal
 	-Vm 128.9
 Fluorite
 	CaF2 = Ca+2 + 2 F-
-	-log_k  -10.6
-	-delta_h   4.69 kcal
-	-analytic	  66.348  0.0	-4298.2 -25.271
+	-log_k -10.6
+	-delta_h 4.69 kcal
+	-analytic 66.348 0 -4298.2 -25.271
 	-Vm 15.7
 SiO2(a)
 	SiO2 + 2 H2O = H4SiO4
-	-log_k  -2.71
-	-delta_h  3.340 kcal
-	-analytic	  -0.26   0.0	-731.0
+	-log_k -2.71
+	-delta_h 3.34 kcal
+	-analytic -0.26 0 -731
 Chalcedony
 	SiO2 + 2 H2O = H4SiO4
-	-log_k  -3.55
-	-delta_h  4.720 kcal
-	-analytic	  -0.09   0.0	-1032.0
+	-log_k -3.55
+	-delta_h 4.72 kcal
+	-analytic -0.09 0 -1032
 	-Vm 23.1
 Quartz
 	SiO2 + 2 H2O = H4SiO4
-	-log_k  -3.98
-	-delta_h  5.990 kcal
-	-analytic	  0.41    0.0	-1309.0
+	-log_k -3.98
+	-delta_h 5.99 kcal
+	-analytic 0.41 0 -1309
 	-Vm 22.67
 Gibbsite
 	Al(OH)3 + 3 H+ = Al+3 + 3 H2O
-	-log_k  8.11
-	-delta_h -22.800 kcal
+	-log_k 8.11
+	-delta_h -22.8 kcal
 	-Vm 32.22
 Al(OH)3(a)
 	Al(OH)3 + 3 H+ = Al+3 + 3 H2O
-	-log_k  10.8
-	-delta_h -26.500 kcal
+	-log_k 10.8
+	-delta_h -26.5 kcal
 Kaolinite
 	Al2Si2O5(OH)4 + 6 H+ = H2O + 2 H4SiO4 + 2 Al+3
-	-log_k  7.435
-	-delta_h -35.300 kcal
+	-log_k 7.435
+	-delta_h -35.3 kcal
 	-Vm 99.35
 Albite
 	NaAlSi3O8 + 8 H2O = Na+ + Al(OH)4- + 3 H4SiO4
-	-log_k  -18.002
+	-log_k -18.002
 	-delta_h 25.896 kcal
 	-Vm 101.31
 Anorthite
 	CaAl2Si2O8 + 8 H2O = Ca+2 + 2 Al(OH)4- + 2 H4SiO4
-	-log_k  -19.714
-	-delta_h 11.580 kcal
+	-log_k -19.714
+	-delta_h 11.58 kcal
 	-Vm 105.05
 K-feldspar
 	KAlSi3O8 + 8 H2O = K+ + Al(OH)4- + 3 H4SiO4
-	-log_k  -20.573
-	-delta_h 30.820 kcal
+	-log_k -20.573
+	-delta_h 30.82 kcal
 	-Vm 108.15
 K-mica
 	KAl3Si3O10(OH)2 + 10 H+ = K+ + 3 Al+3 + 3 H4SiO4
-	-log_k  12.703
+	-log_k 12.703
 	-delta_h -59.376 kcal
 Chlorite(14A)
-	Mg5Al2Si3O10(OH)8 + 16H+ = 5Mg+2 + 2Al+3 + 3H4SiO4 + 6H2O
-	-log_k  68.38
+	Mg5Al2Si3O10(OH)8 + 16 H+ = 5 Mg+2 + 2 Al+3 + 3 H4SiO4 + 6 H2O
+	-log_k 68.38
 	-delta_h -151.494 kcal
 Ca-Montmorillonite
-	Ca0.165Al2.33Si3.67O10(OH)2 + 12 H2O = 0.165Ca+2 + 2.33 Al(OH)4- + 3.67 H4SiO4 + 2 H+
-	-log_k  -45.027
+	Ca0.165Al2.33Si3.67O10(OH)2 + 12 H2O = 0.165 Ca+2 + 2.33 Al(OH)4- + 3.67 H4SiO4 + 2 H+
+	-log_k -45.027
 	-delta_h 58.373 kcal
 	-Vm 156.16
 Talc
 	Mg3Si4O10(OH)2 + 4 H2O + 6 H+ = 3 Mg+2 + 4 H4SiO4
-	-log_k  21.399
+	-log_k 21.399
 	-delta_h -46.352 kcal
 	-Vm 68.34
 Illite
-	K0.6Mg0.25Al2.3Si3.5O10(OH)2 + 11.2H2O = 0.6K+ + 0.25Mg+2 + 2.3Al(OH)4- + 3.5H4SiO4 + 1.2H+
-	-log_k  -40.267
+	K0.6Mg0.25Al2.3Si3.5O10(OH)2 + 11.2 H2O = 0.6 K+ + 0.25 Mg+2 + 2.3 Al(OH)4- + 3.5 H4SiO4 + 1.2 H+
+	-log_k -40.267
 	-delta_h 54.684 kcal
 	-Vm 141.48
 Chrysotile
 	Mg3Si2O5(OH)4 + 6 H+ = H2O + 2 H4SiO4 + 3 Mg+2
-	-log_k  32.2
-	-delta_h -46.800 kcal
-	-analytic	  13.248  0.0	10217.1 -6.1894
-	-Vm	106.5808  # 277.11/2.60
+	-log_k 32.2
+	-delta_h -46.8 kcal
+	-analytic 13.248 0 10217.1 -6.1894
+	-Vm 106.5808 # 277.11/2.60
 Sepiolite
-	Mg2Si3O7.5OH:3H2O + 4 H+ + 0.5H2O = 2 Mg+2 + 3 H4SiO4
-	-log_k  15.760
-	-delta_h -10.700 kcal
+	Mg2Si3O7.5OH:3H2O + 4 H+ + 0.5 H2O = 2 Mg+2 + 3 H4SiO4
+	-log_k 15.76
+	-delta_h -10.7 kcal
 	-Vm 143.765
 Sepiolite(d)
-	Mg2Si3O7.5OH:3H2O + 4 H+ + 0.5H2O = 2 Mg+2 + 3 H4SiO4
-	-log_k  18.66
+	Mg2Si3O7.5OH:3H2O + 4 H+ + 0.5 H2O = 2 Mg+2 + 3 H4SiO4
+	-log_k 18.66
 Hematite
 	Fe2O3 + 6 H+ = 2 Fe+3 + 3 H2O
-	-log_k  -4.008
+	-log_k -4.008
 	-delta_h -30.845 kcal
 	-Vm 30.39
 Goethite
 	FeOOH + 3 H+ = Fe+3 + 2 H2O
-	-log_k  -1.0
-	-delta_h	-14.48 kcal
+	-log_k -1
+	-delta_h -14.48 kcal
 	-Vm 20.84
 Fe(OH)3(a)
 	Fe(OH)3 + 3 H+ = Fe+3 + 3 H2O
-	-log_k  4.891
+	-log_k 4.891
 Pyrite
 	FeS2 + 2 H+ + 2 e- = Fe+2 + 2 HS-
-	-log_k  -18.479
-	-delta_h 11.300 kcal
+	-log_k -18.479
+	-delta_h 11.3 kcal
 	-Vm 23.48
 FeS(ppt)
 	FeS + H+ = Fe+2 + HS-
-	-log_k  -3.915
+	-log_k -3.915
 Mackinawite
 	FeS + H+ = Fe+2 + HS-
-	-log_k  -4.648
+	-log_k -4.648
 	-Vm 20.45
 Sulfur
-	S + 2H+ + 2e- = H2S
-	-log_k  4.882
+	S + 2 H+ + 2 e- = H2S
+	-log_k 4.882
 	-delta_h -9.5 kcal
 Vivianite
 	Fe3(PO4)2:8H2O = 3 Fe+2 + 2 PO4-3 + 8 H2O
-	-log_k  -36.0
-Pyrolusite	 # H2O added for surface calc's
+	-log_k -36
+Pyrolusite # H2O added for surface calc's
 	MnO2:H2O + 4 H+ + 2 e- = Mn+2 + 3 H2O
-	-log_k  41.38
-	-delta_h -65.110 kcal
+	-log_k 41.38
+	-delta_h -65.11 kcal
 Hausmannite
 	Mn3O4 + 8 H+ + 2 e- = 3 Mn+2 + 4 H2O
-	-log_k  61.03
-	-delta_h -100.640 kcal
+	-log_k 61.03
+	-delta_h -100.64 kcal
 Manganite
 	MnOOH + 3 H+ + e- = Mn+2 + 2 H2O
-	-log_k  25.34
+	-log_k 25.34
 Pyrochroite
 	Mn(OH)2 + 2 H+ = Mn+2 + 2 H2O
-	-log_k  15.2
+	-log_k 15.2
 Halite
-	NaCl  =  Cl- + Na+
-	log_k   1.570
-	-delta_h  1.37
+	NaCl = Cl- + Na+
+	log_k 1.57
+	-delta_h 1.37
 	#-analytic -713.4616   -.1201241   37302.21    262.4583    -2106915.
 	-Vm 27.1
 Sylvite
-	KCl  = K+ + Cl-
-	log_k   0.900
-	-delta_h  8.5
+	KCl = K+ + Cl-
+	log_k 0.9
+	-delta_h 8.5
 	# -analytic	3.984	0.0   -919.55
 	Vm 37.5
 # Gases...
 CO2(g)
 	CO2 = CO2
-	-log_k  -1.468
+	-log_k -1.468
 	-delta_h -4.776 kcal
-	-analytic   10.5624  -2.3547e-2  -3972.8  0  5.8746e5  1.9194e-5
-	-T_c  304.2 # critical T, K
-	-P_c   72.86 # critical P, atm
+	-analytic 10.5624 -2.3547e-2 -3972.8 0 5.8746e5 1.9194e-5
+	-T_c 304.2 # critical T, K
+	-P_c 72.86 # critical P, atm
 	-Omega 0.225 # acentric factor
 H2O(g)
 	H2O = H2O
-	-log_k  1.506; delta_h -44.03 kJ
-	-T_c  647.3; -P_c  217.60; -Omega 0.344
-	-analytic   -16.5066 -2.0013E-3  2710.7  3.7646  0 2.24E-6
+	-log_k 1.506; delta_h -44.03 kJ
+	-T_c 647.3; -P_c 217.6; -Omega 0.344
+	-analytic -16.5066 -2.0013E-3 2710.7 3.7646 0 2.24E-6
 O2(g)
 	O2 = O2
-	-log_k   -2.8983
-	-analytic -7.5001 7.8981e-3 0.0 0.0 2.0027e5
-	-T_c  154.6; -P_c   49.80; -Omega 0.021
+	-log_k -2.8983
+	-analytic -7.5001 7.8981e-3 0 0 2.0027e5
+	-T_c 154.6; -P_c 49.8; -Omega 0.021
 H2(g)
 	H2 = H2
-	-log_k  -3.1050
-	-delta_h -4.184  kJ
-	-analytic   -9.3114    4.6473e-3   -49.335    1.4341    1.2815e5
-	-T_c  33.2; -P_c   12.80; -Omega -0.225
+	-log_k -3.105
+	-delta_h -4.184 kJ
+	-analytic -9.3114 4.6473e-3 -49.335 1.4341 1.2815e5
+	-T_c 33.2; -P_c 12.8; -Omega -0.225
 N2(g)
 	N2 = N2
-	-log_k	  -3.1864
-	-analytic -58.453 1.818e-3  3199  17.909 -27460
-	-T_c  126.2; -P_c   33.50; -Omega 0.039
+	-log_k -3.1864
+	-analytic -58.453 1.818e-3 3199 17.909 -27460
+	-T_c 126.2; -P_c 33.5; -Omega 0.039
 H2S(g)
-	H2S  =  H+ + HS-
-	log_k   -7.93
-	-delta_h   9.1
-	-analytic -45.07  -0.02418  0  17.9205 # H2S solubilities, 0 - 300�C, 1 - 987 atm, Jiang et al., 2020, CG 555, 119816
-	-T_c  373.2; -P_c  88.20; -Omega 0.1
+	H2S = H+ + HS-
+	log_k -7.93
+	-delta_h 9.1
+	-analytic -45.07 -0.02418 0 17.9205 # H2S solubilities, 0 - 300�C, 1 - 987 atm, Jiang et al., 2020, CG 555, 119816
+	-T_c 373.2; -P_c 88.2; -Omega 0.1
 CH4(g)
 	CH4 = CH4
 	-log_k -2.8
-	-analytic   10.44  -7.65e-3  -6669  0  1.014e6 # CH4 solubilities 25 - 100�C
-	-T_c  190.6 ; -P_c   45.40 ; -Omega 0.008
+	-analytic 10.44 -7.65e-3 -6669 0 1.014e6 # CH4 solubilities 25 - 100�C
+	-T_c 190.6; -P_c 45.4; -Omega 0.008
 Amm(g)
 	Amm = Amm
-	-log_k  1.7966
-	-analytic -18.758 3.3670e-4 2.5113e3 4.8619 39.192
-	-T_c  405.6; -P_c   111.3; -Omega 0.25
+	-log_k 1.7966
+	-analytic -18.758 3.367e-4 2.5113e3 4.8619 39.192
+	-T_c 405.6; -P_c 111.3; -Omega 0.25
 # redox-uncoupled gases
 Oxg(g)
 	Oxg = Oxg
-	-analytic -7.5001 7.8981e-3 0.0 0.0 2.0027e5
-	-T_c  154.6 ; -P_c   49.80 ; -Omega 0.021
+	-analytic -7.5001 7.8981e-3 0 0 2.0027e5
+	-T_c 154.6; -P_c 49.8; -Omega 0.021
 Hdg(g)
 	Hdg = Hdg
-	-analytic   -9.3114    4.6473e-3   -49.335    1.4341    1.2815e5
-	-T_c  33.2 ; -P_c   12.80 ; -Omega -0.225
+	-analytic -9.3114 4.6473e-3 -49.335 1.4341 1.2815e5
+	-T_c 33.2; -P_c 12.8; -Omega -0.225
 Ntg(g)
 	Ntg = Ntg
-	-analytic -58.453 1.81800e-3  3199  17.909 -27460
-	T_c  126.2 ; -P_c   33.50 ; -Omega 0.039
+	-analytic -58.453 1.818e-3 3199 17.909 -27460
+	T_c 126.2; -P_c 33.5; -Omega 0.039
 Mtg(g)
 	Mtg = Mtg
 	-log_k -2.8
-	-analytic   10.44  -7.65e-3  -6669  0  1.014e6 # CH4 solubilities 25 - 100�C
-	-T_c  190.6 ; -P_c   45.40 ; -Omega 0.008
+	-analytic 10.44 -7.65e-3 -6669 0 1.014e6 # CH4 solubilities 25 - 100�C
+	-T_c 190.6; -P_c 45.4; -Omega 0.008
 H2Sg(g)
-	H2Sg  =  H+ + HSg-
-	log_k   -7.93
-	-delta_h   9.1
-	-analytic -45.07  -0.02418  0  17.9205 # H2S solubilities, 0 - 300�C, 1 - 987 atm, Jiang et al., 2020, CG 555, 119816
-	-T_c  373.2 ; -P_c  88.20 ; -Omega 0.1
+	H2Sg = H+ + HSg-
+	log_k -7.93
+	-delta_h 9.1
+	-analytic -45.07 -0.02418 0 17.9205 # H2S solubilities, 0 - 300�C, 1 - 987 atm, Jiang et al., 2020, CG 555, 119816
+	-T_c 373.2; -P_c 88.2; -Omega 0.1
 Melanterite
 	FeSO4:7H2O = 7 H2O + Fe+2 + SO4-2
-	-log_k  -2.209
-	-delta_h 4.910  kcal
-	-analytic	  1.447   -0.004153	  0.0	0.0	-214949.0
+	-log_k -2.209
+	-delta_h 4.91 kcal
+	-analytic 1.447 -0.004153 0 0 -214949
 Alunite
-	KAl3(SO4)2(OH)6 + 6 H+ = K+ + 3 Al+3 + 2 SO4-2 + 6H2O
-	-log_k  -1.4
-	-delta_h -50.250 kcal
+	KAl3(SO4)2(OH)6 + 6 H+ = K+ + 3 Al+3 + 2 SO4-2 + 6 H2O
+	-log_k -1.4
+	-delta_h -50.25 kcal
 Jarosite-K
 	KFe3(SO4)2(OH)6 + 6 H+ = 3 Fe+3 + 6 H2O + K+ + 2 SO4-2
-	-log_k  -9.21
-	-delta_h -31.280 kcal
+	-log_k -9.21
+	-delta_h -31.28 kcal
 Zn(OH)2(e)
 	Zn(OH)2 + 2 H+ = Zn+2 + 2 H2O
-	-log_k  11.5
+	-log_k 11.5
 Smithsonite
 	ZnCO3 = Zn+2 + CO3-2
-	-log_k  -10.0
-	-delta_h -4.36  kcal
+	-log_k -10
+	-delta_h -4.36 kcal
 Sphalerite
 	ZnS + H+ = Zn+2 + HS-
-	-log_k  -11.618
-	-delta_h 8.250  kcal
-Willemite	  289
-	Zn2SiO4 + 4H+ = 2Zn+2 + H4SiO4
-	-log_k  15.33
+	-log_k -11.618
+	-delta_h 8.25 kcal
+Willemite 289
+	Zn2SiO4 + 4 H+ = 2 Zn+2 + H4SiO4
+	-log_k 15.33
 	-delta_h -33.37 kcal
 Cd(OH)2
 	Cd(OH)2 + 2 H+ = Cd+2 + 2 H2O
-	-log_k  13.65
+	-log_k 13.65
 Otavite 315
 	CdCO3 = Cd+2 + CO3-2
-	-log_k  -12.1
+	-log_k -12.1
 	-delta_h -0.019 kcal
-CdSiO3  328
-	CdSiO3 + H2O + 2H+ = Cd+2 + H4SiO4
-	-log_k  9.06
+CdSiO3 328
+	CdSiO3 + H2O + 2 H+ = Cd+2 + H4SiO4
+	-log_k 9.06
 	-delta_h -16.63 kcal
-CdSO4   329
+CdSO4 329
 	CdSO4 = Cd+2 + SO4-2
-	-log_k  -0.1
+	-log_k -0.1
 	-delta_h -14.74 kcal
-Cerussite	  365
+Cerussite 365
 	PbCO3 = Pb+2 + CO3-2
-	-log_k  -13.13
-	-delta_h 4.86   kcal
-Anglesite	  384
+	-log_k -13.13
+	-delta_h 4.86 kcal
+Anglesite 384
 	PbSO4 = Pb+2 + SO4-2
-	-log_k  -7.79
-	-delta_h 2.15   kcal
+	-log_k -7.79
+	-delta_h 2.15 kcal
 Pb(OH)2 389
-	Pb(OH)2 + 2H+ = Pb+2 + 2H2O
-	-log_k  8.15
+	Pb(OH)2 + 2 H+ = Pb+2 + 2 H2O
+	-log_k 8.15
 	-delta_h -13.99 kcal
 
 EXCHANGE_MASTER_SPECIES
-	X	  X-
+	X X-
 EXCHANGE_SPECIES
 	X- = X-
-	-log_k  0.0
+	-log_k 0
 
 	Na+ + X- = NaX
-	-log_k  0.0
-	-gamma  4.08 0.082
+	-log_k 0
+	-gamma 4.08 0.082
 
 	K+ + X- = KX
-	-log_k  0.7
-	-gamma  3.5	0.015
-	-delta_h  -4.3  # Jardine & Sparks, 1984
+	-log_k 0.7
+	-gamma 3.5 0.015
+	-delta_h -4.3 # Jardine & Sparks, 1984
 
 	Li+ + X- = LiX
-	-log_k  -0.08
-	-gamma  6.0	0
-	-delta_h  1.4   # Merriam & Thomas, 1956
+	-log_k -0.08
+	-gamma 6 0
+	-delta_h 1.4 # Merriam & Thomas, 1956
 
 # !!!!!
 #	  H+ + X- = HX
@@ -1342,65 +1345,65 @@ EXCHANGE_SPECIES
 #	  -gamma  9.0	0
 
 	AmmH+ + X- = AmmHX
-	-log_k  0.6
-	-gamma  2.5	0
-	-delta_h  -2.4  # Laudelout et al., 1968
+	-log_k 0.6
+	-gamma 2.5 0
+	-delta_h -2.4 # Laudelout et al., 1968
 
-	Ca+2 + 2X- = CaX2
-	-log_k  0.8
-	-gamma  5.0	0.165
-	-delta_h  7.2    # Van Bladel & Gheyl, 1980
+	Ca+2 + 2 X- = CaX2
+	-log_k 0.8
+	-gamma 5 0.165
+	-delta_h 7.2 # Van Bladel & Gheyl, 1980
 
-	Mg+2 + 2X- = MgX2
-	-log_k  0.6
-	-gamma  5.5	0.2
-	-delta_h  7.4   # Laudelout et al., 1968
+	Mg+2 + 2 X- = MgX2
+	-log_k 0.6
+	-gamma 5.5 0.2
+	-delta_h 7.4 # Laudelout et al., 1968
 
-	Sr+2 + 2X- = SrX2
-	-log_k  0.91
-	-gamma  5.26    0.121
-	-delta_h  5.5   # Laudelout et al., 1968
+	Sr+2 + 2 X- = SrX2
+	-log_k 0.91
+	-gamma 5.26 0.121
+	-delta_h 5.5 # Laudelout et al., 1968
 
-	Ba+2 + 2X- = BaX2
-	-log_k  0.91
-	-gamma  4.0  0.153
-	-delta_h  4.5   # Laudelout et al., 1968
+	Ba+2 + 2 X- = BaX2
+	-log_k 0.91
+	-gamma 4 0.153
+	-delta_h 4.5 # Laudelout et al., 1968
 
-	Mn+2 + 2X- = MnX2
-	-log_k  0.52
-	-gamma  6.0	0
+	Mn+2 + 2 X- = MnX2
+	-log_k 0.52
+	-gamma 6 0
 
-	Fe+2 + 2X- = FeX2
-	-log_k  0.44
-	-gamma  6.0	0
+	Fe+2 + 2 X- = FeX2
+	-log_k 0.44
+	-gamma 6 0
 
-	Cu+2 + 2X- = CuX2
-	-log_k  0.6
-	-gamma  6.0	0
+	Cu+2 + 2 X- = CuX2
+	-log_k 0.6
+	-gamma 6 0
 
-	Zn+2 + 2X- = ZnX2
-	-log_k  0.8
-	-gamma  5.0	0
+	Zn+2 + 2 X- = ZnX2
+	-log_k 0.8
+	-gamma 5 0
 
-	Cd+2 + 2X- = CdX2
-	-log_k  0.8
-	-gamma  0.0  0
+	Cd+2 + 2 X- = CdX2
+	-log_k 0.8
+	-gamma 0 0
 
-	Pb+2 + 2X- = PbX2
-	-log_k  1.05
-	-gamma  0.0  0
+	Pb+2 + 2 X- = PbX2
+	-log_k 1.05
+	-gamma 0 0
 
-	Al+3 + 3X- = AlX3
-	-log_k  0.41
-	-gamma  9.0	0
+	Al+3 + 3 X- = AlX3
+	-log_k 0.41
+	-gamma 9 0
 
-	AlOH+2 + 2X- = AlOHX2
-	-log_k  0.89
-	-gamma  0.0	0
+	AlOH+2 + 2 X- = AlOHX2
+	-log_k 0.89
+	-gamma 0 0
 
 SURFACE_MASTER_SPECIES
-	Hfo_s   Hfo_sOH
-	Hfo_w   Hfo_wOH
+	Hfo_s Hfo_sOH
+	Hfo_w Hfo_wOH
 SURFACE_SPECIES
 # All surface data from
 # Dzombak and Morel, 1990
@@ -1411,24 +1414,24 @@ SURFACE_SPECIES
 # strong binding site--Hfo_s,
 
 	Hfo_sOH = Hfo_sOH
-	-log_k  0
+	-log_k 0
 
 	Hfo_sOH + H+ = Hfo_sOH2+
-	-log_k  7.29    # = pKa1,int
+	-log_k 7.29 # = pKa1,int
 
 	Hfo_sOH = Hfo_sO- + H+
-	-log_k  -8.93   # = -pKa2,int
+	-log_k -8.93 # = -pKa2,int
 
 # weak binding site--Hfo_w
 
 	Hfo_wOH = Hfo_wOH
-	-log_k  0
+	-log_k 0
 
 	Hfo_wOH + H+ = Hfo_wOH2+
-	-log_k  7.29    # = pKa1,int
+	-log_k 7.29 # = pKa1,int
 
 	Hfo_wOH = Hfo_wO- + H+
-	-log_k  -8.93   # = -pKa2,int
+	-log_k -8.93 # = -pKa2,int
 ###############################################
 # CATIONS #
 ###############################################
@@ -1437,52 +1440,52 @@ SURFACE_SPECIES
 #
 # Calcium
 	Hfo_sOH + Ca+2 = Hfo_sOHCa+2
-	-log_k  4.97
+	-log_k 4.97
 
 	Hfo_wOH + Ca+2 = Hfo_wOCa+ + H+
 	-log_k -5.85
 # Strontium
 	Hfo_sOH + Sr+2 = Hfo_sOHSr+2
-	-log_k  5.01
+	-log_k 5.01
 
 	Hfo_wOH + Sr+2 = Hfo_wOSr+ + H+
 	-log_k -6.58
 
-	Hfo_wOH + Sr+2 + H2O = Hfo_wOSrOH + 2H+
+	Hfo_wOH + Sr+2 + H2O = Hfo_wOSrOH + 2 H+
 	-log_k -17.6
 # Barium
 	Hfo_sOH + Ba+2 = Hfo_sOHBa+2
-	-log_k  5.46
+	-log_k 5.46
 
 	Hfo_wOH + Ba+2 = Hfo_wOBa+ + H+
-	-log_k  -7.2    # table 10.5
+	-log_k -7.2 # table 10.5
 #
 # Cations from table 10.2
 #
 # Cadmium
 	Hfo_sOH + Cd+2 = Hfo_sOCd+ + H+
-	-log_k  0.47
+	-log_k 0.47
 
 	Hfo_wOH + Cd+2 = Hfo_wOCd+ + H+
-	-log_k  -2.91
+	-log_k -2.91
 # Zinc
 	Hfo_sOH + Zn+2 = Hfo_sOZn+ + H+
-	-log_k  0.99
+	-log_k 0.99
 
 	Hfo_wOH + Zn+2 = Hfo_wOZn+ + H+
-	-log_k  -1.99
+	-log_k -1.99
 # Copper
 	Hfo_sOH + Cu+2 = Hfo_sOCu+ + H+
-	-log_k  2.89
+	-log_k 2.89
 
 	Hfo_wOH + Cu+2 = Hfo_wOCu+ + H+
-	-log_k  0.6	# table 10.5
+	-log_k 0.6 # table 10.5
 # Lead
 	Hfo_sOH + Pb+2 = Hfo_sOPb+ + H+
-	-log_k  4.65
+	-log_k 4.65
 
 	Hfo_wOH + Pb+2 = Hfo_wOPb+ + H+
-	-log_k  0.3	# table 10.5
+	-log_k 0.3 # table 10.5
 #
 # Derived constants table 10.5
 #
@@ -1491,18 +1494,18 @@ SURFACE_SPECIES
 	-log_k -4.6
 # Manganese
 	Hfo_sOH + Mn+2 = Hfo_sOMn+ + H+
-	-log_k  -0.4    # table 10.5
+	-log_k -0.4 # table 10.5
 
 	Hfo_wOH + Mn+2 = Hfo_wOMn+ + H+
-	-log_k -3.5	# table 10.5
+	-log_k -3.5 # table 10.5
 # Iron, strong site: Appelo, Van der Weiden, Tournassat & Charlet, EST 36, 3096
 	Hfo_sOH + Fe+2 = Hfo_sOFe+ + H+
-	-log_k  -0.95
+	-log_k -0.95
 # Iron, weak site: Liger et al., GCA 63, 2939, re-optimized for D&M
 	Hfo_wOH + Fe+2 = Hfo_wOFe+ + H+
 	-log_k -2.98
 
-	Hfo_wOH + Fe+2 + H2O = Hfo_wOFeOH + 2H+
+	Hfo_wOH + Fe+2 + H2O = Hfo_wOFeOH + 2 H+
 	-log_k -11.55
 ###############################################
 # ANIONS #
@@ -1511,51 +1514,51 @@ SURFACE_SPECIES
 # Anions from table 10.6
 #
 # Phosphate
-	Hfo_wOH + PO4-3 + 3H+ = Hfo_wH2PO4 + H2O
-	-log_k  31.29
+	Hfo_wOH + PO4-3 + 3 H+ = Hfo_wH2PO4 + H2O
+	-log_k 31.29
 
-	Hfo_wOH + PO4-3 + 2H+ = Hfo_wHPO4- + H2O
-	-log_k  25.39
+	Hfo_wOH + PO4-3 + 2 H+ = Hfo_wHPO4- + H2O
+	-log_k 25.39
 
 	Hfo_wOH + PO4-3 + H+ = Hfo_wPO4-2 + H2O
-	-log_k  17.72
+	-log_k 17.72
 #
 # Anions from table 10.7
 #
 # Borate
 	Hfo_wOH + H3BO3 = Hfo_wH2BO3 + H2O
-	-log_k  0.62
+	-log_k 0.62
 #
 # Anions from table 10.8
 #
 # Sulfate
 	Hfo_wOH + SO4-2 + H+ = Hfo_wSO4- + H2O
-	-log_k  7.78
+	-log_k 7.78
 
 	Hfo_wOH + SO4-2 = Hfo_wOHSO4-2
-	-log_k  0.79
+	-log_k 0.79
 #
 # Derived constants table 10.10
 #
 	Hfo_wOH + F- + H+ = Hfo_wF + H2O
-	-log_k  8.7
+	-log_k 8.7
 
 	Hfo_wOH + F- = Hfo_wOHF-
-	-log_k  1.6
+	-log_k 1.6
 #
 # Carbonate: Van Geen et al., 1994 reoptimized for D&M model
 #
 	Hfo_wOH + CO3-2 + H+ = Hfo_wCO3- + H2O
-	-log_k  12.56
+	-log_k 12.56
 
-	Hfo_wOH + CO3-2 + 2H+= Hfo_wHCO3 + H2O
-	-log_k  20.62
+	Hfo_wOH + CO3-2 + 2 H+ = Hfo_wHCO3 + H2O
+	-log_k 20.62
 #
 # Silicate: Swedlund, P.J. and Webster, J.G., 1999. Water Research 33, 3413-3422.
 #
-	Hfo_wOH + H4SiO4 = Hfo_wH3SiO4 + H2O	; log_K   4.28
-	Hfo_wOH + H4SiO4 = Hfo_wH2SiO4- + H+ + H2O  ; log_K  -3.22
-	Hfo_wOH + H4SiO4 = Hfo_wHSiO4-2 + 2H+ + H2O ; log_K -11.69
+	Hfo_wOH + H4SiO4 = Hfo_wH3SiO4 + H2O	; log_K 4.28
+	Hfo_wOH + H4SiO4 = Hfo_wH2SiO4- + H+ + H2O; log_K -3.22
+	Hfo_wOH + H4SiO4 = Hfo_wHSiO4-2 + 2 H+ + H2O; log_K -11.69
 
 MEAN_GAMMAS
 CaCl2    Ca+2  1  Cl-    2
@@ -1580,6 +1583,7 @@ HCl      H+    1  Cl-    1
 H2SO4    H+    2  SO4-2  1
 HBr      H+    1  Br-    1
 
+
 RATES
 
 ###########
@@ -1597,15 +1601,15 @@ RATES
 
 Quartz
   -start
-1  REM  Specific rate k from Rimstidt and Barnes, 1980, GCA 44,1683
-2  REM  k = 10^-13.7 mol/m2/s (25 C), Ea = 90 kJ/mol
-3  REM  sp. rate * parm(2) due to salts (Dove and Rimstidt, MSA Rev. 29, 259)
-4  REM  PARM(1) = Specific area of Quartz, m^2/mol Quartz
-5  REM  PARM(2) = salt correction: (1 + 1.5 * c_Na (mM)), < 35
+1 REM Specific rate k from Rimstidt and Barnes, 1980, GCA 44,1683
+2 REM k = 10^-13.7 mol/m2/s (25 C), Ea = 90 kJ/mol
+3 REM sp. rate * parm(2) due to salts (Dove and Rimstidt, MSA Rev. 29, 259)
+4 REM PARM(1) = Specific area of Quartz, m^2/mol Quartz
+5 REM PARM(2) = salt correction: (1 + 1.5 * c_Na (mM)), < 35
 
 10 dif_temp = 1/TK - 1/298
 20 pk_w = 13.7 + 4700.4 * dif_temp
-40 moles = PARM(1) * M0 * PARM(2) * (M/M0)^0.67 * 10^-pk_w * (1 -  SR("Quartz"))
+40 moles = PARM(1) * M0 * PARM(2) * (M/M0)^0.67 * 10^-pk_w * (1 - SR("Quartz"))
 #			  Integrate...
 50 SAVE moles * TIME
   -end
@@ -1650,38 +1654,38 @@ Quartz
 
 K-feldspar
  -start
-1   REM Sverdrup and Warfvinge, 1995, mol m^-2 s^-1
-2   REM PARM(1) = Specific area of Kspar m^2/mol Kspar
-3   REM PARM(2) = Adjusts lab rate to field rate
-4   REM temp corr: from A&P, p. 162. E (kJ/mol) / R / 2.303 = H in H*(1/T-1/281)
-5   REM K-Feldspar parameters
-10  DATA 11.7, 0.5, 4e-6, 0.4, 500e-6, 0.15, 14.5, 0.14, 0.15, 13.1, 0.3
-20  RESTORE 10
-30  READ pK_H, n_H, lim_Al, x_Al, lim_BC, x_BC, pK_H2O, z_Al, z_BC, pK_OH, o_OH
-40  DATA 3500, 2000, 2500, 2000
-50  RESTORE 40
-60  READ e_H, e_H2O, e_OH, e_CO2
-70  pk_CO2 = 13
-80  n_CO2 = 0.6
+1 REM Sverdrup and Warfvinge, 1995, mol m^-2 s^-1
+2 REM PARM(1) = Specific area of Kspar m^2/mol Kspar
+3 REM PARM(2) = Adjusts lab rate to field rate
+4 REM temp corr: from A&P, p. 162 E (kJ/mol) / R / 2.303 = H in H*(1/T-1/281)
+5 REM K-Feldspar parameters
+10 DATA 11.7, 0.5, 4e-6, 0.4, 500e-6, 0.15, 14.5, 0.14, 0.15, 13.1, 0.3
+20 RESTORE 10
+30 READ pK_H, n_H, lim_Al, x_Al, lim_BC, x_BC, pK_H2O, z_Al, z_BC, pK_OH, o_OH
+40 DATA 3500, 2000, 2500, 2000
+50 RESTORE 40
+60 READ e_H, e_H2O, e_OH, e_CO2
+70 pk_CO2 = 13
+80 n_CO2 = 0.6
 100 REM Generic rate follows
 110 dif_temp = 1/TK - 1/281
-120 BC	  = ACT("Na+") + ACT("K+") + ACT("Mg+2") + ACT("Ca+2")
+120 BC = ACT("Na+") + ACT("K+") + ACT("Mg+2") + ACT("Ca+2")
 130 REM rate by H+
-140 pk_H	= pk_H + e_H * dif_temp
-150 rate_H   = 10^-pk_H * ACT("H+")^n_H / ((1 + ACT("Al+3") / lim_Al)^x_Al * (1 + BC / lim_BC)^x_BC)
+140 pk_H = pk_H + e_H * dif_temp
+150 rate_H = 10^-pk_H * ACT("H+")^n_H / ((1 + ACT("Al+3") / lim_Al)^x_Al * (1 + BC / lim_BC)^x_BC)
 160 REM rate by hydrolysis
-170 pk_H2O   = pk_H2O + e_H2O * dif_temp
+170 pk_H2O = pk_H2O + e_H2O * dif_temp
 180 rate_H2O = 10^-pk_H2O / ((1 + ACT("Al+3") / lim_Al)^z_Al * (1 + BC / lim_BC)^z_BC)
 190 REM rate by OH-
-200 pk_OH    = pk_OH + e_OH * dif_temp
-210 rate_OH  = 10^-pk_OH * ACT("OH-")^o_OH
+200 pk_OH = pk_OH + e_OH * dif_temp
+210 rate_OH = 10^-pk_OH * ACT("OH-")^o_OH
 220 REM rate by CO2
-230 pk_CO2   = pk_CO2 + e_CO2 * dif_temp
+230 pk_CO2 = pk_CO2 + e_CO2 * dif_temp
 240 rate_CO2 = 10^-pk_CO2 * (SR("CO2(g)"))^n_CO2
-250 rate	= rate_H + rate_H2O + rate_OH + rate_CO2
-260 area	= PARM(1) * M0 *(M/M0)^0.67
-270 rate	= PARM(2) * area * rate * (1-SR("K-feldspar"))
-280 moles    = rate * TIME
+250 rate = rate_H + rate_H2O + rate_OH + rate_CO2
+260 area = PARM(1) * M0 *(M/M0)^0.67
+270 rate = PARM(2) * area * rate * (1-SR("K-feldspar"))
+280 moles = rate * TIME
 290 SAVE moles
  -end
 
@@ -1725,38 +1729,38 @@ K-feldspar
 
 Albite
  -start
-1   REM Sverdrup and Warfvinge, 1995, mol m^-2 s^-1
-2   REM PARM(1) = Specific area of Albite m^2/mol Albite
-3   REM PARM(2) = Adjusts lab rate to field rate
-4   REM temp corr: from A&P, p. 162. E (kJ/mol) / R / 2.303 = H in H*(1/T-1/281)
-5   REM Albite parameters
-10  DATA 11.5, 0.5, 4e-6, 0.4, 500e-6, 0.2, 13.7, 0.14, 0.15, 11.8, 0.3
-20  RESTORE 10
-30  READ pK_H, n_H, lim_Al, x_Al, lim_BC, x_BC, pK_H2O, z_Al, z_BC, pK_OH, o_OH
-40  DATA 3500, 2000, 2500, 2000
-50  RESTORE 40
-60  READ e_H, e_H2O, e_OH, e_CO2
-70  pk_CO2 = 13
-80  n_CO2 = 0.6
+1 REM Sverdrup and Warfvinge, 1995, mol m^-2 s^-1
+2 REM PARM(1) = Specific area of Albite m^2/mol Albite
+3 REM PARM(2) = Adjusts lab rate to field rate
+4 REM temp corr: from A&P, p. 162 E (kJ/mol) / R / 2.303 = H in H*(1/T-1/281)
+5 REM Albite parameters
+10 DATA 11.5, 0.5, 4e-6, 0.4, 500e-6, 0.2, 13.7, 0.14, 0.15, 11.8, 0.3
+20 RESTORE 10
+30 READ pK_H, n_H, lim_Al, x_Al, lim_BC, x_BC, pK_H2O, z_Al, z_BC, pK_OH, o_OH
+40 DATA 3500, 2000, 2500, 2000
+50 RESTORE 40
+60 READ e_H, e_H2O, e_OH, e_CO2
+70 pk_CO2 = 13
+80 n_CO2 = 0.6
 100 REM Generic rate follows
 110 dif_temp = 1/TK - 1/281
-120 BC	  = ACT("Na+") + ACT("K+") + ACT("Mg+2") + ACT("Ca+2")
+120 BC = ACT("Na+") + ACT("K+") + ACT("Mg+2") + ACT("Ca+2")
 130 REM rate by H+
-140 pk_H	= pk_H + e_H * dif_temp
-150 rate_H   = 10^-pk_H * ACT("H+")^n_H / ((1 + ACT("Al+3") / lim_Al)^x_Al * (1 + BC / lim_BC)^x_BC)
+140 pk_H = pk_H + e_H * dif_temp
+150 rate_H = 10^-pk_H * ACT("H+")^n_H / ((1 + ACT("Al+3") / lim_Al)^x_Al * (1 + BC / lim_BC)^x_BC)
 160 REM rate by hydrolysis
-170 pk_H2O   = pk_H2O + e_H2O * dif_temp
+170 pk_H2O = pk_H2O + e_H2O * dif_temp
 180 rate_H2O = 10^-pk_H2O / ((1 + ACT("Al+3") / lim_Al)^z_Al * (1 + BC / lim_BC)^z_BC)
 190 REM rate by OH-
-200 pk_OH    = pk_OH + e_OH * dif_temp
-210 rate_OH  = 10^-pk_OH * ACT("OH-")^o_OH
+200 pk_OH = pk_OH + e_OH * dif_temp
+210 rate_OH = 10^-pk_OH * ACT("OH-")^o_OH
 220 REM rate by CO2
-230 pk_CO2   = pk_CO2 + e_CO2 * dif_temp
+230 pk_CO2 = pk_CO2 + e_CO2 * dif_temp
 240 rate_CO2 = 10^-pk_CO2 * (SR("CO2(g)"))^n_CO2
-250 rate	= rate_H + rate_H2O + rate_OH + rate_CO2
-260 area	= PARM(1) * M0 *(M/M0)^0.67
-270 rate	= PARM(2) * area * rate * (1-SR("Albite"))
-280 moles    = rate * TIME
+250 rate = rate_H + rate_H2O + rate_OH + rate_CO2
+260 area = PARM(1) * M0 *(M/M0)^0.67
+270 rate = PARM(2) * area * rate * (1-SR("Albite"))
+280 moles = rate * TIME
 290 SAVE moles
  -end
 
@@ -1764,7 +1768,7 @@ Albite
 #Calcite
 ########
 # Example of KINETICS data block for calcite rate,
-#   in mmol/cm2/s, Plummer et al., 1978, AJS 278, 179; Appelo et al., AG 13, 257.
+#   in mmol/cm2/s, Plummer et al., 1978, AJS 278, 179; Appelo et al., AG 13, 257
 # KINETICS 1
 # Calcite
 # -tol   1e-8
@@ -1775,16 +1779,16 @@ Albite
 
 Calcite
    -start
-1   REM   PARM(1) = specific surface area of calcite, cm^2/mol calcite
-2   REM   PARM(2) = exponent for M/M0
+1 REM PARM(1) = specific surface area of calcite, cm^2/mol calcite
+2 REM PARM(2) = exponent for M/M0
 
-10  si_cc = SI("Calcite")
-20  IF (M <= 0  and si_cc < 0) THEN GOTO 200
-30  k1 = 10^(0.198 - 444.0 / TK )
-40  k2 = 10^(2.84 - 2177.0 /TK )
-50  IF TC <= 25 THEN k3 = 10^(-5.86 - 317.0 / TK)
-60  IF TC > 25 THEN k3 = 10^(-1.1 - 1737.0 / TK )
-80  IF M0 > 0 THEN area = PARM(1)*M0*(M/M0)^PARM(2) ELSE area = PARM(1)*M
+10 si_cc = SI("Calcite")
+20 IF (M <= 0 and si_cc < 0) THEN GOTO 200
+30 k1 = 10^(0.198 - 444 / TK )
+40 k2 = 10^(2.84 - 2177 /TK )
+50 IF TC <= 25 THEN k3 = 10^(-5.86 - 317 / TK)
+60 IF TC > 25 THEN k3 = 10^(-1.1 - 1737 / TK )
+80 IF M0 > 0 THEN area = PARM(1)*M0*(M/M0)^PARM(2) ELSE area = PARM(1)*M
 110 rate = area * (k1 * ACT("H+") + k2 * ACT("CO2") + k3 * ACT("H2O"))
 120 rate = rate * (1 - 10^(2/3*si_cc))
 130 moles = rate * 0.001 * TIME # convert from mmol to mol
@@ -1809,18 +1813,18 @@ Calcite
 #		  -time 1 day in 10
 Pyrite
   -start
-1   REM	Williamson and Rimstidt, 1994
-2   REM	PARM(1) = log10(specific area), log10(m^2 per mole pyrite)
-3   REM	PARM(2) = exp for (M/M0)
-4   REM	PARM(3) = exp for O2
-5   REM	PARM(4) = exp for H+
+1 REM Williamson and Rimstidt, 1994
+2 REM PARM(1) = log10(specific area), log10(m^2 per mole pyrite)
+3 REM PARM(2) = exp for (M/M0)
+4 REM PARM(3) = exp for O2
+5 REM PARM(4) = exp for H+
 
-10  REM Dissolution in presence of DO
-20  if (M <= 0) THEN GOTO 200
-30  if (SI("Pyrite") >= 0) THEN GOTO 200
-40  log_rate = -8.19 + PARM(3)*LM("O2") + PARM(4)*LM("H+")
-50  log_area = PARM(1) + LOG10(M0) + PARM(2)*LOG10(M/M0)
-60  moles = 10^(log_area + log_rate) * TIME
+10 REM Dissolution in presence of DO
+20 if (M <= 0) THEN GOTO 200
+30 if (SI("Pyrite") >= 0) THEN GOTO 200
+40 log_rate = -8.19 + PARM(3)*LM("O2") + PARM(4)*LM("H+")
+50 log_area = PARM(1) + LOG10(M0) + PARM(2)*LOG10(M/M0)
+60 moles = 10^(log_area + log_rate) * TIME
 200 SAVE moles
   -end
 
@@ -1837,19 +1841,19 @@ Pyrite
 #		  -time 30 year in 15
 Organic_C
  -start
-1   REM	 Additive Monod kinetics for SOC (sediment organic carbon)
-2   REM	 Electron acceptors: O2, NO3, and SO4
+1 REM Additive Monod kinetics for SOC (sediment organic carbon)
+2 REM Electron acceptors: O2, NO3, and SO4
 
-10  if (M <= 0) THEN GOTO 200
-20  mO2   = MOL("O2")
-30  mNO3  = TOT("N(5)")
-40  mSO4  = TOT("S(6)")
-50  k_O2  = 1.57e-9    # 1/sec
-60  k_NO3 = 1.67e-11   # 1/sec
-70  k_SO4 = 1.e-13	# 1/sec
-80  rate  = k_O2 * mO2/(2.94e-4 + mO2)
-90  rate  = rate + k_NO3 * mNO3/(1.55e-4 + mNO3)
-100 rate  = rate + k_SO4 * mSO4/(1.e-4 + mSO4)
+10 if (M <= 0) THEN GOTO 200
+20 mO2 = MOL("O2")
+30 mNO3 = TOT("N(5)")
+40 mSO4 = TOT("S(6)")
+50 k_O2 = 1.57e-9 # 1/sec
+60 k_NO3 = 1.67e-11 # 1/sec
+70 k_SO4 = 1.e-13 # 1/sec
+80 rate = k_O2 * mO2/(2.94e-4 + mO2)
+90 rate = rate + k_NO3 * mNO3/(1.55e-4 + mNO3)
+100 rate = rate + k_SO4 * mSO4/(1.e-4 + mSO4)
 110 moles = rate * M * (M/M0) * TIME
 200 SAVE moles
  -end
@@ -1870,25 +1874,25 @@ Organic_C
 #		  -time 0.5 day in 10
 Pyrolusite
   -start
-10  if (M <= 0) THEN GOTO 200
-20  sr_pl = SR("Pyrolusite")
-30  if (sr_pl > 1) THEN GOTO 100
-40  REM sr_pl <= 1, undersaturated
-50  Fe_t = TOT("Fe(2)")
-60  if Fe_t < 1e-8 then goto 200
-70  moles = 6.98e-5 * Fe_t  * (M/M0)^0.67 * TIME * (1 - sr_pl)
-80  GOTO 200
+10 if (M <= 0) THEN GOTO 200
+20 sr_pl = SR("Pyrolusite")
+30 if (sr_pl > 1) THEN GOTO 100
+40 REM sr_pl <= 1, undersaturated
+50 Fe_t = TOT("Fe(2)")
+60 if Fe_t < 1e-8 then goto 200
+70 moles = 6.98e-5 * Fe_t * (M/M0)^0.67 * TIME * (1 - sr_pl)
+80 GOTO 200
 100 REM sr_pl > 1, supersaturated
 110 moles = 2e-3 * 6.98e-5 * (1 - sr_pl) * TIME
 200 SAVE moles * SOLN_VOL
   -end
 
 # =============================================================================================
-#(a) means amorphous. (d) means disordered, or less crystalline. 
-#(14A) refers to 14 angstrom spacing of clay planes. FeS(ppt), 
-#precipitated, indicates an initial precipitate that is less crystalline. 
+#(a) means amorphous. (d) means disordered, or less crystalline.
+#(14A) refers to 14 angstrom spacing of clay planes. FeS(ppt),
+#precipitated, indicates an initial precipitate that is less crystalline.
 #Zn(OH)2(e) indicates a specific crystal form, epsilon.
-# ============================================================================================= 
+# =============================================================================================
 # For the reaction aA + bB = cC + dD,
 #   with delta_v = c*Vm(C) + d*Vm(D) - a*Vm(A) - b*Vm(B),
 # PHREEQC adds the pressure term to log_k: -= delta_v * (P - 1) / (2.3RT).
diff --git a/Tipping_Hurley.dat b/Tipping_Hurley.dat
index 792e440c..471fe128 100644
--- a/Tipping_Hurley.dat
+++ b/Tipping_Hurley.dat
@@ -1,1397 +1,1401 @@
+# File 1 = C:\GitPrograms\phreeqc3-1\database\Tipping_Hurley.dat, 11/09/2013  23:05, 4134 lines, 111410 bytes, md5=ffec89dbc1a8a57aec1a0f8e2fc8f922
+# Created 17 May 2024 14:30:44
+# c:\3rdParty\lsp\lsp.exe  -f2 -k="asis" -ts "Tipping_Hurley.dat"
+
 #  $Id: wateq4f.dat 6895 2012-08-21 18:10:05Z dlpark $
 # Revised arsenic data from Archer and Nordstrom (2002)
 
 SOLUTION_MASTER_SPECIES
 
-Ag       Ag+            0.0     107.868         107.868
-Al       Al+3           0.0     26.9815         26.9815
-Alkalinity CO3-2        1.0     50.05           50.05
-As       H3AsO4        -1.0     74.9216         74.9216
-As(+3)   H3AsO3         0.0     74.9216         74.9216
-As(+5)   H3AsO4        -1.0     74.9216
-B        H3BO3          0.0     10.81           10.81
-Ba       Ba+2           0.0     137.34          137.34
-Br       Br-            0.0     79.904          79.904
-C        CO3-2          2.0     61.0173         12.0111
-C(+4)    CO3-2          2.0     61.0173
-C(-4)    CH4            0.0     16.042
-Ca       Ca+2           0.0     40.08           40.08
-Cd       Cd+2           0.0     112.4           112.4
-Cl       Cl-            0.0     35.453          35.453
-Cs       Cs+            0.0     132.905         132.905
-Cu       Cu+2           0.0     63.546          63.546
-Cu(+1)   Cu+1           0.0     63.546          
-Cu(+2)   Cu+2           0.0     63.546          
-E        e-             0.0     0.0             0.0
-F        F-             0.0     18.9984         18.9984
-Fe       Fe+2           0.0     55.847          55.847
-Fe(+2)   Fe+2           0.0     55.847
-Fe(+3)   Fe+3           -2.0    55.847
-Fulvate  Fulvate-2      0.0     650.            650.
-H        H+             -1.     1.008           1.008
-H(0)     H2             0.0     1.008
-H(1)     H+             -1.     1.008
-Humate   Humate-2       0.0     2000.           2000.
-I        I-             0.0     126.9044        126.9044
-K        K+             0.0     39.102          39.102
-Li       Li+            0.0     6.939           6.939
-Mg       Mg+2           0.0     24.312          24.312
-Mn       Mn+2           0.0     54.938          54.938
-Mn(2)    Mn+2           0.0     54.938
-Mn(3)    Mn+3           0.0     54.938
-Mn(6)    MnO4-2         0.0     54.938
-Mn(7)    MnO4-          0.0     54.938
-N        NO3-           0.0     14.0067         14.0067
-N(-3)    NH4+           0.0     14.0067
-N(0)     N2             0.0     14.0067
-N(+3)    NO2-           0.0     14.0067
-N(+5)    NO3-           0.0     14.0067
-Na       Na+            0.0     22.9898         22.9898
-Ni       Ni+2           0.0     58.71           58.71
-O        H2O            0.0     16.00           16.00
-O(-2)    H2O            0.0     18.016
-O(0)     O2             0.0     16.00
-P        PO4-3          2.0     30.9738         30.9738
-Pb       Pb+2           0.0     207.19          207.19
-Rb       Rb+            0.0     85.47           85.47
-S        SO4-2          0.0     96.0616         32.064
-S(-2)    H2S            0.0     32.064
-S(6)     SO4-2          0.0     96.0616
-Se       SeO4-2         0.0     78.96           78.96
-Se(-2)   HSe-           0.0     78.96
-Se(4)    SeO3-2         0.0     78.96
-Se(6)    SeO4-2         0.0     78.96
-Si       H4SiO4         0.0     60.0843         28.0843
-Sr       Sr+2           0.0     87.62           87.62
-Zn       Zn+2           0.0     65.37           65.37
-U        UO2+2          0.0     238.0290        238.0290
-U(3)     U+3            0.0     238.0290        238.0290
-U(4)     U+4            0.0     238.0290        238.0290
-U(5)     UO2+           0.0     238.0290        238.0290
-U(6)     UO2+2          0.0     238.0290        238.0290
+Ag Ag+ 0 107.868 107.868
+Al Al+3 0 26.9815 26.9815
+Alkalinity CO3-2 1 50.05 50.05
+As H3AsO4 -1 74.9216 74.9216
+As(+3) H3AsO3 0 74.9216 74.9216
+As(+5) H3AsO4 -1 74.9216
+B H3BO3 0 10.81 10.81
+Ba Ba+2 0 137.34 137.34
+Br Br- 0 79.904 79.904
+C CO3-2 2 61.0173 12.0111
+C(+4) CO3-2 2 61.0173
+C(-4) CH4 0 16.042
+Ca Ca+2 0 40.08 40.08
+Cd Cd+2 0 112.4 112.4
+Cl Cl- 0 35.453 35.453
+Cs Cs+ 0 132.905 132.905
+Cu Cu+2 0 63.546 63.546
+Cu(+1) Cu+1 0 63.546
+Cu(+2) Cu+2 0 63.546
+E e- 1 0 0
+F F- 0 18.9984 18.9984
+Fe Fe+2 0 55.847 55.847
+Fe(+2) Fe+2 0 55.847
+Fe(+3) Fe+3 -2 55.847
+Fulvate Fulvate-2 0 650 650
+H H+ -1 1.008 1.008
+H(0) H2 0 1.008
+H(1) H+ -1 1.008
+Humate Humate-2 0 2000 2000
+I I- 0 126.9044 126.9044
+K K+ 0 39.102 39.102
+Li Li+ 0 6.939 6.939
+Mg Mg+2 0 24.312 24.312
+Mn Mn+2 0 54.938 54.938
+Mn(2) Mn+2 0 54.938
+Mn(3) Mn+3 0 54.938
+Mn(6) MnO4-2 0 54.938
+Mn(7) MnO4- 0 54.938
+N NO3- 0 14.0067 14.0067
+N(-3) NH4+ 0 14.0067
+N(0) N2 0 14.0067
+N(+3) NO2- 0 14.0067
+N(+5) NO3- 0 14.0067
+Na Na+ 0 22.9898 22.9898
+Ni Ni+2 0 58.71 58.71
+O H2O 0 16 16
+O(-2) H2O 0 18.016
+O(0) O2 0 16
+P PO4-3 2 30.9738 30.9738
+Pb Pb+2 0 207.19 207.19
+Rb Rb+ 0 85.47 85.47
+S SO4-2 0 96.0616 32.064
+S(-2) H2S 0 32.064
+S(6) SO4-2 0 96.0616
+Se SeO4-2 0 78.96 78.96
+Se(-2) HSe- 0 78.96
+Se(4) SeO3-2 0 78.96
+Se(6) SeO4-2 0 78.96
+Si H4SiO4 0 60.0843 28.0843
+Sr Sr+2 0 87.62 87.62
+Zn Zn+2 0 65.37 65.37
+U UO2+2 0 238.029 238.029
+U(3) U+3 0 238.029 238.029
+U(4) U+4 0 238.029 238.029
+U(5) UO2+ 0 238.029 238.029
+U(6) UO2+2 0 238.029 238.029
 
 SOLUTION_SPECIES
 
 #H+ primary master species
         H+ = H+
-        log_k           0.0
-        -gamma    9.0    0.0
+        log_k 0
+        -gamma 9 0
 
 #e- primary master species
         e- = e-
-        log_k           0.0
+        log_k 0
 
 #H2O primary master species
         H2O = H2O
-        log_k           0.0
+        log_k 0
 
 #Ag+ primary master species
         Ag+ = Ag+
-        log_k           0.0
+        log_k 0
 
 #Al+3 primary master species
         Al+3 = Al+3
-        log_k           0.0
-        -gamma  9.0     0.0 
+        log_k 0
+        -gamma 9 0
 
 #H3AsO4 primary master species
         H3AsO4 = H3AsO4
-        log_k           0.0
+        log_k 0
 
 #H3BO3 primary master species
         H3BO3 = H3BO3
-        log_k           0.0
+        log_k 0
 
 #Ba+2 primary master species
         Ba+2 = Ba+2
-        log_k           0.0
-        -gamma  5.0     0.0 
+        log_k 0
+        -gamma 5 0
 
 #Br- primary master species
         Br- = Br-
-        log_k           0.0
+        log_k 0
 
 #CO3-2 primary master species
         CO3-2 = CO3-2
-        log_k           0.0
-        -gamma  5.4     0.0
+        log_k 0
+        -gamma 5.4 0
 
 #Ca+2 primary master species
         Ca+2 = Ca+2
-        log_k           0.0
-        -gamma  5.0     0.165
+        log_k 0
+        -gamma 5 0.165
 
 #Cd+2 primary master species
         Cd+2 = Cd+2
-        log_k           0.0
+        log_k 0
 
 #Cl- primary master species
         Cl- = Cl-
-        log_k           0.0
-        -gamma  3.5     0.015
+        log_k 0
+        -gamma 3.5 0.015
 
 #Cs+ primary master species
         Cs+ = Cs+
-        log_k           0.0
+        log_k 0
 
 #Cu+2 primary master species
         Cu+2 = Cu+2
-        log_k           0.0
-        -gamma  6.0     0.0
+        log_k 0
+        -gamma 6 0
 
 #F- primary master species
         F- = F-
-        log_k           0.0
-        -gamma  3.5     0.0 
+        log_k 0
+        -gamma 3.5 0
 
 #Fe+2 primary master species
         Fe+2 = Fe+2
-        log_k           0.0
-        -gamma  6.0     0.0
-        
+        log_k 0
+        -gamma 6 0
+
 #Fulvate-2 primary master species
         Fulvate-2 = Fulvate-2
-        log_k           0.0
+        log_k 0
 
 #Humate-2 primary master species
         Humate-2 = Humate-2
-        log_k           0.0
+        log_k 0
 
 #I- primary master species
         I- = I-
-        log_k           0.0
+        log_k 0
 
 #K+ primary master species
         K+ = K+
-        log_k           0.0
-        -gamma  3.5     0.015
+        log_k 0
+        -gamma 3.5 0.015
 
 #Li+ primary master species
         Li+ = Li+
-        log_k           0.0
-        -gamma  6.0     0.0 
+        log_k 0
+        -gamma 6 0
 
 #Mg+2 primary master species
         Mg+2 = Mg+2
-        log_k           0.0
-        -gamma  5.5     0.200
+        log_k 0
+        -gamma 5.5 0.2
 
 #Mn+2 primary master species
         Mn+2 = Mn+2
-        log_k           0.0
-        -gamma  6.0     0.0
+        log_k 0
+        -gamma 6 0
 
 #NO3- primary master species
         NO3- = NO3-
-        log_k           0.0
-        -gamma  3.0     0.0 
+        log_k 0
+        -gamma 3 0
 
 #Na+ primary master species
         Na+ = Na+
-        log_k           0.0
-        -gamma  4.0     0.075
+        log_k 0
+        -gamma 4 0.075
 
 #Ni+2 primary master species
         Ni+2 = Ni+2
-        log_k           0.0
+        log_k 0
 
 #PO4-3 primary master species
         PO4-3 = PO4-3
-        log_k           0.0
-        -gamma  5.0     0.0 
+        log_k 0
+        -gamma 5 0
 
 #Pb+2 primary master species
         Pb+2 = Pb+2
-        log_k           0.0
+        log_k 0
 
 #Rb+ primary master species
         Rb+ = Rb+
-        log_k           0.0
+        log_k 0
 
 #SO4-2 primary master species
         SO4-2 = SO4-2
-        log_k           0.0
-        -gamma  5.0     -0.040
+        log_k 0
+        -gamma 5 -0.04
 
 #SeO4-2 primary master species
         SeO4-2 = SeO4-2
-        log_k           0.0
+        log_k 0
 
 #H4SiO4 primary master species
         H4SiO4 = H4SiO4
-        log_k           0.0
+        log_k 0
 
 #Sr+2 primary master species
         Sr+2 = Sr+2
-        log_k           0.0
-        -gamma  5.26    0.121
+        log_k 0
+        -gamma 5.26 0.121
 
 #UO2+2 primary master species
         UO2+2 = UO2+2
-        log_k           0.0
+        log_k 0
 
 #Zn+2 primary master species
         Zn+2 = Zn+2
-        log_k           0.0
-        -gamma  6.0     0.0
+        log_k 0
+        -gamma 6 0
 
 #Fe+3 secondary master species  0
-        Fe+2 = Fe+3 + e- 
-        log_k           -13.020
-        delta_h 9.680 kcal
-        -gamma  9.0     0.0
+        Fe+2 = Fe+3 + e-
+        log_k -13.02
+        delta_h 9.68 kcal
+        -gamma 9 0
 
 #FeOH+2              1
-        Fe+3 + H2O = FeOH+2 + H+ 
-        log_k           -2.19
+        Fe+3 + H2O = FeOH+2 + H+
+        log_k -2.19
         delta_h 10.4 kcal
-        -gamma  5.0     0.0        
+        -gamma 5 0
 
 #FeOH+               2
-        Fe+2 + H2O = FeOH+ + H+ 
-        log_k           -9.5
+        Fe+2 + H2O = FeOH+ + H+
+        log_k -9.5
         delta_h 13.2 kcal
-        -gamma  5.0     0.0   
+        -gamma 5 0
 
 #Fe(OH)3-            3
-        Fe+2 + 3H2O = Fe(OH)3- + 3H+ 
-        log_k           -31.0
+        Fe+2 + 3 H2O = Fe(OH)3- + 3 H+
+        log_k -31
         delta_h 30.3 kcal
-        -gamma  5.0     0.0   
+        -gamma 5 0
 
 #FeSO4+              4
-        Fe+3 + SO4-2 = FeSO4+ 
-        log_k           4.04
+        Fe+3 + SO4-2 = FeSO4+
+        log_k 4.04
         delta_h 3.91 kcal
-        -gamma  5.0     0.0 
+        -gamma 5 0
 
 #FeCl+2              5
-        Fe+3 + Cl- = FeCl+2 
-        log_k           1.48
+        Fe+3 + Cl- = FeCl+2
+        log_k 1.48
         delta_h 5.6 kcal
-        -gamma  5.0     0.0 
+        -gamma 5 0
 
 #FeCl2+              6
-        Fe+3 + 2Cl- = FeCl2+ 
-        log_k           2.13
+        Fe+3 + 2 Cl- = FeCl2+
+        log_k 2.13
 
 #FeCl3               7
-        Fe+3 + 3Cl- = FeCl3 
-        log_k           1.13
+        Fe+3 + 3 Cl- = FeCl3
+        log_k 1.13
 
 #FeSO4               8
-        Fe+2 + SO4-2 = FeSO4 
-        log_k           2.25
+        Fe+2 + SO4-2 = FeSO4
+        log_k 2.25
         delta_h 3.23 kcal
 
 #H3SiO4-             13
-        H4SiO4 = H3SiO4- + H+ 
-        log_k           -9.83
+        H4SiO4 = H3SiO4- + H+
+        log_k -9.83
         delta_h 6.12 kcal
-        -analytical     -302.3724       -0.050698       15669.69        108.18466       -1119669.0
-        -gamma  4.0     0.0 
+        -analytical -302.3724 -0.050698 15669.69 108.18466 -1119669
+        -gamma 4 0
 
 #H2SiO4-2            14
-        H4SiO4 = H2SiO4-2 + 2H+
-        log_k           -23.0
+        H4SiO4 = H2SiO4-2 + 2 H+
+        log_k -23
         delta_h 17.6 kcal
-        -analytical -294.0184   -0.07265        11204.49        108.18466       -1119669.0
-        -gamma  5.4     0.0 
+        -analytical -294.0184 -0.07265 11204.49 108.18466 -1119669
+        -gamma 5.4 0
 
 #HPO4-2              15
         H+ + PO4-3 = HPO4-2
-        log_k           12.346
+        log_k 12.346
         delta_h -3.53 kcal
-        -gamma  5.0     0.0 
+        -gamma 5 0
 
 #H2PO4-              16
-        2H+ + PO4-3 = H2PO4-
-        log_k           19.553
+        2 H+ + PO4-3 = H2PO4-
+        log_k 19.553
         delta_h -4.52 kcal
-        -gamma  5.4     0.0 
+        -gamma 5.4 0
 
 #MgF+                22
-        Mg+2 + F- = MgF+ 
-        log_k           1.82
+        Mg+2 + F- = MgF+
+        log_k 1.82
         delta_h 3.2 kcal
-        -gamma  4.5     0.0 
+        -gamma 4.5 0
 
 #CaSO4               23
-        Ca+2 + SO4-2 = CaSO4 
-        log_k           2.3
+        Ca+2 + SO4-2 = CaSO4
+        log_k 2.3
         delta_h 1.65 kcal
 
 #MgOH+               24
-        Mg+2 + H2O = MgOH+ + H+ 
-        log_k           -11.44
+        Mg+2 + H2O = MgOH+ + H+
+        log_k -11.44
         delta_h 15.952 kcal
-        -gamma  6.5     0.0 
+        -gamma 6.5 0
 
 #H3BO3               25
         H3BO3 = H2BO3- + H+
-        log_k           -9.24
+        log_k -9.24
         delta_h 3.224 kcal
 #       -analytical 24.3919    0.012078   -1343.9    -13.2258
-        -gamma  2.5     0.0 
+        -gamma 2.5 0
 
 #NH3                 26
-        NH4+ = NH3 + H+ 
-        log_k           -9.252
+        NH4+ = NH3 + H+
+        log_k -9.252
         delta_h 12.48 kcal
-        -analytic    0.6322    -0.001225    -2835.76
-        -gamma  2.5     0.0 
+        -analytic 0.6322 -0.001225 -2835.76
+        -gamma 2.5 0
 
 #NaHPO4-             30
         Na+ + HPO4-2 = NaHPO4-
-        log_k           0.29
-        -gamma  5.4     0.0 
+        log_k 0.29
+        -gamma 5.4 0
 
 #KHPO4-              32
         K+ + HPO4-2 = KHPO4-
-        log_k           0.29
-        -gamma  5.4     0.0 
+        log_k 0.29
+        -gamma 5.4 0
 
 #MgHPO4              33
-        Mg+2 + HPO4-2 = MgHPO4 
-        log_k           2.87
+        Mg+2 + HPO4-2 = MgHPO4
+        log_k 2.87
         delta_h 3.3 kcal
 
 #CaHPO4              34
-        Ca+2 + HPO4-2 = CaHPO4 
-        log_k           2.739
+        Ca+2 + HPO4-2 = CaHPO4
+        log_k 2.739
         delta_h 3.3 kcal
 
 #CH4 secondary master species
         CO3-2 + 10 H+ + 8 e- = CH4 + 3 H2O
-        log_k           41.071
-        delta_h -61.039  kcal
+        log_k 41.071
+        delta_h -61.039 kcal
 
 #H2CO3               35
-#       HCO3- + H+ = H2CO3 
+#       HCO3- + H+ = H2CO3
 #       log_k           6.351
 #       delta_h -2.247 kcal
 #       -analytical     356.3094        0.06091960      -21834.37       -126.8339       1684915.0
 
 #CO2     could be used instead of H2CO3
         CO3-2 + 2 H+ = CO2 + H2O
-        log_k           16.681
+        log_k 16.681
         delta_h -5.738 kcal
-        -analytical     464.1965       0.09344813  -26986.16    -165.75951      2248628.9
+        -analytical 464.1965 0.09344813 -26986.16 -165.75951 2248628.9
 
 #HCO3-               68
-        H+ + CO3-2 = HCO3- 
-        log_k           10.329
+        H+ + CO3-2 = HCO3-
+        log_k 10.329
         delta_h -3.561 kcal
-        -analytical     107.8871        0.03252849      -5151.79        -38.92561       563713.9
-        -gamma  5.4     0.0
+        -analytical 107.8871 0.03252849 -5151.79 -38.92561 563713.9
+        -gamma 5.4 0
 
 #NaCO3-              69
-        Na+ + CO3-2 = NaCO3- 
-        log_k           1.27
+        Na+ + CO3-2 = NaCO3-
+        log_k 1.27
         delta_h 8.91 kcal
-        -gamma  5.4     0.0 
+        -gamma 5.4 0
 
 #NaHCO3              70
-        Na+ + HCO3- = NaHCO3 
-        log_k           -0.25
+        Na+ + HCO3- = NaHCO3
+        log_k -0.25
 
 #NaSO4-              71
         Na+ + SO4-2 = NaSO4-
-        log_k           0.7
+        log_k 0.7
         delta_h 1.12 kcal
-        -gamma  5.4     0.0 
+        -gamma 5.4 0
 
 #KSO4-               72
         K+ + SO4-2 = KSO4-
-        log_k           0.85
+        log_k 0.85
         delta_h 2.25 kcal
-        -analytical      3.106  0.0   -673.6
-        -gamma  5.4     0.0 
+        -analytical 3.106 0 -673.6
+        -gamma 5.4 0
 
 #MgCO3               73
-        Mg+2 + CO3-2 = MgCO3 
-        log_k           2.98
+        Mg+2 + CO3-2 = MgCO3
+        log_k 2.98
         delta_h 2.713 kcal
-        -analytical     0.9910          0.00667
+        -analytical 0.991 0.00667
 
 #MgHCO3+             74
         Mg+2 + HCO3- = MgHCO3+
-        log_k           1.07
+        log_k 1.07
         delta_h 0.79 kcal
-        -analytical     -59.215         0.0     2537.455        20.92298        0.0
-        -gamma  4.0     0.0 
+        -analytical -59.215 0 2537.455 20.92298 0
+        -gamma 4 0
 
 #MgSO4               75
-        Mg+2 + SO4-2 = MgSO4 
-        log_k           2.37
+        Mg+2 + SO4-2 = MgSO4
+        log_k 2.37
         delta_h 4.55 kcal
 
 #CaOH+               76
-        Ca+2 + H2O = CaOH+ + H+ 
-        log_k           -12.78
-        -gamma  6.0     0.0 
+        Ca+2 + H2O = CaOH+ + H+
+        log_k -12.78
+        -gamma 6 0
 
 #CaHCO3+             77
         Ca+2 + HCO3- = CaHCO3+
-        log_k           1.106
+        log_k 1.106
         delta_h 2.69 kcal
-        -analytical     1209.12         0.31294         -34765.05       -478.782        0.0
-        -gamma  6.0     0.0 
+        -analytical 1209.12 0.31294 -34765.05 -478.782 0
+        -gamma 6 0
 
 #CaCO3               78
-        Ca+2 + CO3-2 = CaCO3 
-        log_k           3.224
+        Ca+2 + CO3-2 = CaCO3
+        log_k 3.224
         delta_h 3.545 kcal
-        -analytical     -1228.732       -0.299444       35512.75        485.818         0.0
+        -analytical -1228.732 -0.299444 35512.75 485.818 0
 
 #SrHCO3+             79
-        Sr+2 + HCO3- = SrHCO3+ 
-        log_k           1.18
+        Sr+2 + HCO3- = SrHCO3+
+        log_k 1.18
         delta_h 6.05 kcal
-        -analytical     -3.248  0.014867        0.0     0.0     0.0
-        -gamma  5.4     0.0
+        -analytical -3.248 0.014867 0 0 0
+        -gamma 5.4 0
 
 #AlOH+2              80
-        Al+3 + H2O = AlOH+2 + H+ 
-        log_k           -5.0
+        Al+3 + H2O = AlOH+2 + H+
+        log_k -5
         delta_h 11.49 kcal
-        -analytical     -38.253         0.0     -656.27         14.327  0.0
-        -gamma  5.4     0.0 
+        -analytical -38.253 0 -656.27 14.327 0
+        -gamma 5.4 0
 
 #Al(OH)2+            81
-        Al+3 + 2H2O = Al(OH)2+ + 2H+ 
-        log_k           -10.1
+        Al+3 + 2 H2O = Al(OH)2+ + 2 H+
+        log_k -10.1
         delta_h 26.9 kcal
-        -analytical     88.5    0.0     -9391.6         -27.121         0.0
-        -gamma  5.4     0.0 
+        -analytical 88.5 0 -9391.6 -27.121 0
+        -gamma 5.4 0
 
 #Al(OH)3             336
-        Al+3 + 3H2O = Al(OH)3 + 3H+ 
-        log_k           -16.9
+        Al+3 + 3 H2O = Al(OH)3 + 3 H+
+        log_k -16.9
         delta_h 39.89 kcal
-        -analytical     226.374         0.0     -18247.8        -73.597         0.0
+        -analytical 226.374 0 -18247.8 -73.597 0
 
 #Al(OH)4-            82
-        Al+3 + 4H2O = Al(OH)4- + 4H+ 
-        log_k           -22.7
+        Al+3 + 4 H2O = Al(OH)4- + 4 H+
+        log_k -22.7
         delta_h 42.3 kcal
-        -analytical     51.578          0.0     -11168.9        -14.865         0.0
-        -gamma  4.5     0.0 
+        -analytical 51.578 0 -11168.9 -14.865 0
+        -gamma 4.5 0
 
 #AlF+2               83
-        Al+3 + F- = AlF+2 
-        log_k           7.0
+        Al+3 + F- = AlF+2
+        log_k 7
         delta_h 1.06 kcal
-        -gamma  5.4     0.0 
+        -gamma 5.4 0
 
 #AlF2+               84
-        Al+3 + 2F- = AlF2+ 
-        log_k           12.7
+        Al+3 + 2 F- = AlF2+
+        log_k 12.7
         delta_h 1.98 kcal
-        -gamma  5.4     0.0 
+        -gamma 5.4 0
 
 #AlF3                85
-        Al+3 + 3F- = AlF3 
-        log_k           16.8
+        Al+3 + 3 F- = AlF3
+        log_k 16.8
         delta_h 2.16 kcal
 
 #AlF4-               86
-        Al+3 + 4F- = AlF4- 
-        log_k           19.4
+        Al+3 + 4 F- = AlF4-
+        log_k 19.4
         delta_h 2.2 kcal
-        -gamma  4.5     0.0 
+        -gamma 4.5 0
 
 #AlSO4+              87
         Al+3 + SO4-2 = AlSO4+
-        log_k           3.5
+        log_k 3.5
         delta_h 2.29 kcal
-        -gamma  4.5     0.0 
+        -gamma 4.5 0
 
 #Al(SO4)2-           88
-        Al+3 + 2SO4-2 = Al(SO4)2-
-        log_k           5.0
+        Al+3 + 2 SO4-2 = Al(SO4)2-
+        log_k 5
         delta_h 3.11 kcal
-        -gamma  4.5     0.0 
+        -gamma 4.5 0
 
 #HSO4-               89
-        H+ + SO4-2 = HSO4- 
-        log_k           1.988
+        H+ + SO4-2 = HSO4-
+        log_k 1.988
         delta_h 3.85 kcal
-        -analytical     -56.889         0.006473        2307.9          19.8858         0.0
-        -gamma  4.5     0.0 
+        -analytical -56.889 0.006473 2307.9 19.8858 0
+        -gamma 4.5 0
 
 #H2S secondary master species   90
-        SO4-2 + 10H+ + 8e- = H2S + 4H2O 
-        log_k           40.644
+        SO4-2 + 10 H+ + 8 e- = H2S + 4 H2O
+        log_k 40.644
         delta_h -65.44 kcal
 
 #HS-                 91
-        H2S = HS- + H+ 
-        log_k           -6.994
+        H2S = HS- + H+
+        log_k -6.994
         delta_h 5.3 kcal
-        -analytical  11.17   -0.02386  -3279.0
-        -gamma  3.5     0.0 
+        -analytical 11.17 -0.02386 -3279
+        -gamma 3.5 0
 
 #S-2                 92
-        HS- = S-2 + H+ 
-        log_k           -12.918
+        HS- = S-2 + H+
+        log_k -12.918
         delta_h 12.1 kcal
-        -gamma  5.0     0.0 
+        -gamma 5 0
 
 #oxy                 93
-#       0.5H2O = 0.25O2 + H+ + e- 
+#       0.5H2O = 0.25O2 + H+ + e-
 #       log_k           -20.780
 #       delta_h 34.157000 kcal
 
 #O2 secondary master species
-        2H2O = O2 + 4H+ + 4e- 
-        log_k           -86.08
+        2 H2O = O2 + 4 H+ + 4 e-
+        log_k -86.08
         delta_h 134.79 kcal
 
 #H2 secondary master species
         2 H+ + 2 e- = H2
-        log_k           -3.15
+        log_k -3.15
         delta_h -1.759 kcal
 
 #Fe(OH)2+            102
-        Fe+3 + 2H2O = Fe(OH)2+ + 2H+ 
-        log_k           -5.67
+        Fe+3 + 2 H2O = Fe(OH)2+ + 2 H+
+        log_k -5.67
         delta_h 17.1 kcal
-        -gamma  5.4     0.0 
+        -gamma 5.4 0
 
 #Fe(OH)3             103
-        Fe+3 + 3H2O = Fe(OH)3 + 3H+ 
-        log_k           -12.56
+        Fe+3 + 3 H2O = Fe(OH)3 + 3 H+
+        log_k -12.56
         delta_h 24.8 kcal
 
 #Fe(OH)4-            104
-        Fe+3 + 4H2O = Fe(OH)4- + 4H+ 
-        log_k           -21.6
+        Fe+3 + 4 H2O = Fe(OH)4- + 4 H+
+        log_k -21.6
         delta_h 31.9 kcal
-        -gamma  5.4     0.0 
+        -gamma 5.4 0
 
 #Fe(OH)2             105
-        Fe+2 + 2H2O = Fe(OH)2 + 2H+ 
-        log_k           -20.57
+        Fe+2 + 2 H2O = Fe(OH)2 + 2 H+
+        log_k -20.57
         delta_h 28.565 kcal
 
 #FeH2PO4+            120
-        Fe+2 + H2PO4- = FeH2PO4+ 
-        log_k           2.7
-        -gamma  5.4     0.0 
+        Fe+2 + H2PO4- = FeH2PO4+
+        log_k 2.7
+        -gamma 5.4 0
 
 #CaPO4-              121
         Ca+2 + PO4-3 = CaPO4-
-        log_k           6.459
+        log_k 6.459
         delta_h 3.1 kcal
-        -gamma  5.4     0.0 
+        -gamma 5.4 0
 
 #CaH2PO4+            122
         Ca+2 + H2PO4- = CaH2PO4+
-        log_k           1.408
+        log_k 1.408
         delta_h 3.4 kcal
-        -gamma  5.4     0.0 
+        -gamma 5.4 0
 
 #MgPO4-              123
         Mg+2 + PO4-3 = MgPO4-
-        log_k           6.589
+        log_k 6.589
         delta_h 3.1 kcal
-        -gamma  5.4     0.0 
+        -gamma 5.4 0
 
 #MgH2PO4+            124
         Mg+2 + H2PO4- = MgH2PO4+
-        log_k           1.513
+        log_k 1.513
         delta_h 3.4 kcal
-        -gamma  5.4     0.0 
+        -gamma 5.4 0
 
 #LiSO4-              126
         Li+ + SO4-2 = LiSO4-
-        log_k           0.64
-        -gamma  5.0     0.0 
+        log_k 0.64
+        -gamma 5 0
 
 #N2  secondary master species
         2 NO3- + 12 H+ + 10 e- = N2 + 6 H2O
-        log_k           207.080
-        delta_h -312.130 kcal
+        log_k 207.08
+        delta_h -312.13 kcal
 
 #NH4 secondary master species 127
-        NO3- + 10H+ + 8e- = NH4+ + 3H2O 
-        log_k           119.077
+        NO3- + 10 H+ + 8 e- = NH4+ + 3 H2O
+        log_k 119.077
         delta_h -187.055 kcal
 
 #SrOH+               129
-        Sr+2 + H2O = SrOH+ + H+ 
-        log_k           -13.29
-        -gamma  5.0     0.0
+        Sr+2 + H2O = SrOH+ + H+
+        log_k -13.29
+        -gamma 5 0
 
 #BaOH+               130
-        Ba+2 + H2O = BaOH+ + H+ 
-        log_k           -13.47
-        -gamma  5.0     0.0 
+        Ba+2 + H2O = BaOH+ + H+
+        log_k -13.47
+        -gamma 5 0
 
 #NH4SO4-             131
-        NH4+ + SO4-2 = NH4SO4- 
-        log_k           1.11
-        -gamma  5.0     0.0
+        NH4+ + SO4-2 = NH4SO4-
+        log_k 1.11
+        -gamma 5 0
 
 #SrCO3               135
-        Sr+2 + CO3-2 = SrCO3 
-        log_k           2.81
+        Sr+2 + CO3-2 = SrCO3
+        log_k 2.81
         delta_h 5.22 kcal
-        -analytical     -1.019          0.012826        0.0     0.0     0.0
-        -gamma  5.0     0.0
+        -analytical -1.019 0.012826 0 0 0
+        -gamma 5 0
 
 #O2Sato              136
-#       0.5H2O = 0.25O2(aq) + H+ + e- 
+#       0.5H2O = 0.25O2(aq) + H+ + e-
 #       log_k           -11.385
 
 #CO2                 137
-#       CO2 (g) + H2O = H2CO3 
+#       CO2 (g) + H2O = H2CO3
 #        -1.468 -4.776  108.38650       0.01985076      -6919.530       -40.45154       -669365.0
 
 #FeHPO4              138
         Fe+2 + HPO4-2 = FeHPO4
-        log_k           3.6
+        log_k 3.6
 
 #FeHPO4+             139
-        Fe+3 + HPO4-2 = FeHPO4+ 
-        log_k           5.43
+        Fe+3 + HPO4-2 = FeHPO4+
+        log_k 5.43
         delta_h 5.76 kcal
-        -gamma  5.5     0.0   
+        -gamma 5.5 0
 
 #FeHSO4+             148
         Fe+2 + HSO4- = FeHSO4+
-        log_k           1.08
+        log_k 1.08
 
 #O2calc              151
-#       0.5H2O = 0.25O2(aq) + H+ + e- 
+#       0.5H2O = 0.25O2(aq) + H+ + e-
 #       log_k           -20.780
 #       delta_h 33.457 kcal
 
 #OH-                 152
-        H2O = OH- +  H+
-        log_k           -14.0
+        H2O = OH- + H+
+        log_k -14
         delta_h 13.362 kcal
-        -analytical     -283.971        -0.05069842     13323.0         102.24447       -1119669.0
-        -gamma  3.5     0.0 
+        -analytical -283.971 -0.05069842 13323 102.24447 -1119669
+        -gamma 3.5 0
 
 #FeH2PO4+2           156
         Fe+3 + H2PO4- = FeH2PO4+2
-        log_k           5.43
-        -gamma  5.4     0.0
+        log_k 5.43
+        -gamma 5.4 0
 
 #FeHSO4+2            159
-        Fe+3 + HSO4- = FeHSO4+2 
-        log_k           2.48
+        Fe+3 + HSO4- = FeHSO4+2
+        log_k 2.48
 
 #CaF+                160
-        Ca+2 + F- = CaF+ 
-        log_k           0.94
+        Ca+2 + F- = CaF+
+        log_k 0.94
         delta_h 4.12 kcal
-        -gamma  5.5     0.0
+        -gamma 5.5 0
 
 #BF(OH)3-            161
         H3BO3 + F- = BF(OH)3-
-        log_k           -0.4
+        log_k -0.4
         delta_h 1.85 kcal
-        -gamma  2.5     0.0
+        -gamma 2.5 0
 
 #BF2(OH)2-           162
-        H3BO3 + H+ + 2F- = BF2(OH)2- + H2O 
-        log_k           7.63
+        H3BO3 + H+ + 2 F- = BF2(OH)2- + H2O
+        log_k 7.63
         delta_h 1.618 kcal
-        -gamma  2.5     0.0
+        -gamma 2.5 0
 
 #BF3OH-              163
-        H3BO3 + 2H+ + 3F- = BF3OH- + 2H2O 
-        log_k           13.67
+        H3BO3 + 2 H+ + 3 F- = BF3OH- + 2 H2O
+        log_k 13.67
         delta_h -1.614 kcal
-        -gamma  2.5     0.0
+        -gamma 2.5 0
 
 #BF4-                164
-        H3BO3 + 3H+ + 4F- = BF4- + 3H2O 
-        log_k           20.28
+        H3BO3 + 3 H+ + 4 F- = BF4- + 3 H2O
+        log_k 20.28
         delta_h -1.846 kcal
-        -gamma  2.5     0.0
+        -gamma 2.5 0
 
 #FeF+2               165
-        Fe+3 + F- = FeF+2 
-        log_k           6.2
+        Fe+3 + F- = FeF+2
+        log_k 6.2
         delta_h 2.7 kcal
-        -gamma  5.0     0.0
+        -gamma 5 0
 
 #FeF2+               166
-        Fe+3 + 2F- = FeF2+
-        log_k           10.8
+        Fe+3 + 2 F- = FeF2+
+        log_k 10.8
         delta_h 4.8 kcal
-        -gamma  5.0     0.0
+        -gamma 5 0
 
 #FeF3                167
-        Fe+3 + 3F- = FeF3
-        log_k           14.0
+        Fe+3 + 3 F- = FeF3
+        log_k 14
         delta_h 5.4 kcal
 
 #CaHSO4+             168
-        Ca+2 + HSO4- = CaHSO4+ 
-        log_k           1.08
+        Ca+2 + HSO4- = CaHSO4+
+        log_k 1.08
 
 #Mn+3 secondary master species   169
-        Mn+2 = Mn+3 + e- 
-        log_k           -25.51
+        Mn+2 = Mn+3 + e-
+        log_k -25.51
         delta_h 25.8 kcal
-        -gamma  9.0     0.0
+        -gamma 9 0
 
 #MnCl+               170
-        Mn+2 + Cl- = MnCl+ 
-        log_k           0.61
-        -gamma  5.0     0.0
+        Mn+2 + Cl- = MnCl+
+        log_k 0.61
+        -gamma 5 0
 
 #MnCl2               171
-        Mn+2 + 2Cl- = MnCl2
-        log_k           0.25
+        Mn+2 + 2 Cl- = MnCl2
+        log_k 0.25
 
 #MnCl3-              172
-        Mn+2 + 3Cl- = MnCl3-
-        log_k           -0.31
-        -gamma  5.0     0.0
+        Mn+2 + 3 Cl- = MnCl3-
+        log_k -0.31
+        -gamma 5 0
 
 #MnOH+               173
-        Mn+2 + H2O = MnOH+ + H+ 
-        log_k           -10.59
+        Mn+2 + H2O = MnOH+ + H+
+        log_k -10.59
         delta_h 14.4 kcal
-        -gamma  5.0     0.0
+        -gamma 5 0
 
 #Mn(OH)3-            174
-        Mn+2 + 3H2O = Mn(OH)3- + 3H+ 
-        log_k           -34.8
-        -gamma  5.0     0.0
+        Mn+2 + 3 H2O = Mn(OH)3- + 3 H+
+        log_k -34.8
+        -gamma 5 0
 
 #MnF+                175
-        Mn+2 + F- = MnF+ 
-        log_k           0.84
-        -gamma  5.0     0.0
+        Mn+2 + F- = MnF+
+        log_k 0.84
+        -gamma 5 0
 
 #MnSO4               176
-        Mn+2 + SO4-2 = MnSO4 
-        log_k           2.25
+        Mn+2 + SO4-2 = MnSO4
+        log_k 2.25
         delta_h 3.37 kcal
 
 #Mn(NO3)2            177
-        Mn+2 + 2NO3- = Mn(NO3)2 
-        log_k           0.6
+        Mn+2 + 2 NO3- = Mn(NO3)2
+        log_k 0.6
         delta_h -0.396 kcal
 
 #MnHCO3+             178
         Mn+2 + HCO3- = MnHCO3+
-        log_k           1.95
-        -gamma  5.0     0.0
+        log_k 1.95
+        -gamma 5 0
 
 #MnO4- secondary master species   179
-        Mn+2 + 4H2O = MnO4- + 8H+ + 5e- 
-        log_k           -127.824
+        Mn+2 + 4 H2O = MnO4- + 8 H+ + 5 e-
+        log_k -127.824
         delta_h 176.62 kcal
-        -gamma  3.0     0.0
+        -gamma 3 0
 
 #MnO4-2 secondary master species   180
-        Mn+2 + 4H2O = MnO4-2 + 8H+ + 4e- 
-        log_k           -118.44
+        Mn+2 + 4 H2O = MnO4-2 + 8 H+ + 4 e-
+        log_k -118.44
         delta_h 150.02 kcal
-        -gamma  5.0     0.0
+        -gamma 5 0
 
 #SiF6-2              201
-        H4SiO4 + 4H+ + 6F- = SiF6-2 + 4H2O 
-        log_k           30.18
+        H4SiO4 + 4 H+ + 6 F- = SiF6-2 + 4 H2O
+        log_k 30.18
         delta_h -16.26 kcal
-        -gamma  5.0     0.0
+        -gamma 5 0
 
 #HF                  202
-        H+ + F- = HF 
-        log_k           3.18
+        H+ + F- = HF
+        log_k 3.18
         delta_h 3.18 kcal
-        -analytical     -2.033          0.012645        429.01          0.0     0.0
+        -analytical -2.033 0.012645 429.01 0 0
 
 #HF2-                203
-        H+ + 2F- = HF2- 
-        log_k           3.76
+        H+ + 2 F- = HF2-
+        log_k 3.76
         delta_h 4.55 kcal
-        -gamma  3.5     0.0
+        -gamma 3.5 0
 
 #CuCl2-              206
 #       Cu+2 + 2Cl- + e- = CuCl2-
 #       log_k           8.220
 #       delta_h 1.230 kcal
-        Cu+ + 2Cl- = CuCl2-
-        log_k           5.50
+        Cu+ + 2 Cl- = CuCl2-
+        log_k 5.5
         delta_h -0.42 kcal
-        -gamma  4.0     0.0
+        -gamma 4 0
 
 #CuCl3-2             207
-#       Cu+2 + 3Cl- + e- = CuCl3-2 
+#       Cu+2 + 3Cl- + e- = CuCl3-2
 #       log_k           8.420
 #       delta_h 1.910 kcal
-        Cu+ + 3Cl- = CuCl3-2
-        log_k           5.70
+        Cu+ + 3 Cl- = CuCl3-2
+        log_k 5.7
         delta_h 0.26 kcal
-        -gamma  5.0     0.0
+        -gamma 5 0
 
 #Cu+ secondary master species  208
-        Cu+2 + e- = Cu+ 
-        log_k           2.72
+        Cu+2 + e- = Cu+
+        log_k 2.72
         delta_h 1.65 kcal
-        -gamma  2.5     0.0
+        -gamma 2.5 0
 
 #CuCO3               209
-        Cu+2 + CO3-2 = CuCO3 
-        log_k           6.73
+        Cu+2 + CO3-2 = CuCO3
+        log_k 6.73
 
 #Cu(CO3)2-2          210
-        Cu+2 + 2CO3-2 = Cu(CO3)2-2 
-        log_k           9.83
+        Cu+2 + 2 CO3-2 = Cu(CO3)2-2
+        log_k 9.83
 
 #CuCl+               211
-        Cu+2 + Cl- = CuCl+ 
-        log_k           0.43
+        Cu+2 + Cl- = CuCl+
+        log_k 0.43
         delta_h 8.65 kcal
-        -gamma  4.0     0.0
+        -gamma 4 0
 
 #CuCl2               212
-        Cu+2 + 2Cl- = CuCl2 
-        log_k           0.16
+        Cu+2 + 2 Cl- = CuCl2
+        log_k 0.16
         delta_h 10.56 kcal
 
 #CuCl3-              213
-        Cu+2 + 3Cl- = CuCl3-
-        log_k           -2.29
+        Cu+2 + 3 Cl- = CuCl3-
+        log_k -2.29
         delta_h 13.69 kcal
-        -gamma  4.0     0.0
+        -gamma 4 0
 
 #CuCl4-2             214
-        Cu+2 + 4Cl- = CuCl4-2
-        log_k           -4.59
+        Cu+2 + 4 Cl- = CuCl4-2
+        log_k -4.59
         delta_h 17.78 kcal
-        -gamma  5.0     0.0
+        -gamma 5 0
 
 #CuF+                215
-        Cu+2 + F- = CuF+ 
-        log_k           1.26
+        Cu+2 + F- = CuF+
+        log_k 1.26
         delta_h 1.62 kcal
 
 #CuOH+               216
-        Cu+2 + H2O = CuOH+ + H+ 
-        log_k           -8.0
-        -gamma  4.0     0.0
+        Cu+2 + H2O = CuOH+ + H+
+        log_k -8
+        -gamma 4 0
 
 #Cu(OH)2             217
-        Cu+2 + 2H2O = Cu(OH)2 + 2H+ 
-        log_k           -13.68
+        Cu+2 + 2 H2O = Cu(OH)2 + 2 H+
+        log_k -13.68
 
 #Cu(OH)3-            218
-        Cu+2 + 3H2O = Cu(OH)3- + 3H+ 
-        log_k           -26.9
+        Cu+2 + 3 H2O = Cu(OH)3- + 3 H+
+        log_k -26.9
 
 #Cu(OH)4-2           219
-        Cu+2 + 4H2O = Cu(OH)4-2 + 4H+ 
-        log_k           -39.6
+        Cu+2 + 4 H2O = Cu(OH)4-2 + 4 H+
+        log_k -39.6
 
 #Cu2(OH)2+2          220
-        2Cu+2 + 2H2O = Cu2(OH)2+2 + 2H+ 
-        log_k           -10.359
+        2 Cu+2 + 2 H2O = Cu2(OH)2+2 + 2 H+
+        log_k -10.359
         delta_h 17.539 kcal
-        -analytical     2.497   0.0     -3833.0         0.0     0.0
+        -analytical 2.497 0 -3833 0 0
 
 #CuSO4               221
-        Cu+2 + SO4-2 = CuSO4 
-        log_k           2.31
+        Cu+2 + SO4-2 = CuSO4
+        log_k 2.31
         delta_h 1.22 kcal
 
 #Cu(HS)3-            222
-        Cu+2 + 3HS- = Cu(HS)3-
-        log_k           25.9
+        Cu+2 + 3 HS- = Cu(HS)3-
+        log_k 25.9
 
 #ZnCl+               251
-        Zn+2 + Cl- = ZnCl+ 
-        log_k           0.43
+        Zn+2 + Cl- = ZnCl+
+        log_k 0.43
         delta_h 7.79 kcal
-        -gamma  4.0     0.0
+        -gamma 4 0
 
 #ZnCl2               252
-        Zn+2 + 2Cl- = ZnCl2
-        log_k           0.45
+        Zn+2 + 2 Cl- = ZnCl2
+        log_k 0.45
         delta_h 8.5 kcal
 
 #ZnCl3-              253
-        Zn+2 + 3Cl- = ZnCl3-
-        log_k           0.5
+        Zn+2 + 3 Cl- = ZnCl3-
+        log_k 0.5
         delta_h 9.56 kcal
-        -gamma  4.0     0.0
+        -gamma 4 0
 
 #ZnCl4-2             254
-        Zn+2 + 4Cl- = ZnCl4-2
-        log_k           0.2
+        Zn+2 + 4 Cl- = ZnCl4-2
+        log_k 0.2
         delta_h 10.96 kcal
-        -gamma  5.0     0.0
+        -gamma 5 0
 
 #ZnF+                255
-        Zn+2 + F- = ZnF+ 
-        log_k           1.15
+        Zn+2 + F- = ZnF+
+        log_k 1.15
         delta_h 2.22 kcal
 
 #ZnOH+               256
-        Zn+2 + H2O = ZnOH+ + H+ 
-        log_k           -8.96
+        Zn+2 + H2O = ZnOH+ + H+
+        log_k -8.96
         delta_h 13.4 kcal
 
 #Zn(OH)2             257
-        Zn+2 + 2H2O = Zn(OH)2 + 2H+ 
-        log_k           -16.9
+        Zn+2 + 2 H2O = Zn(OH)2 + 2 H+
+        log_k -16.9
 
 #Zn(OH)3-            258
-        Zn+2 + 3H2O = Zn(OH)3- + 3H+ 
-        log_k           -28.4
+        Zn+2 + 3 H2O = Zn(OH)3- + 3 H+
+        log_k -28.4
 
 #Zn(OH)4-2           259
-        Zn+2 + 4H2O = Zn(OH)4-2 + 4H+ 
-        log_k           -41.2
+        Zn+2 + 4 H2O = Zn(OH)4-2 + 4 H+
+        log_k -41.2
 
 #ZnOHCl              260
-        Zn+2 + H2O + Cl- = ZnOHCl + H+ 
-        log_k           -7.48
+        Zn+2 + H2O + Cl- = ZnOHCl + H+
+        log_k -7.48
 
 #Zn(HS)2             261
-        Zn+2 + 2HS- = Zn(HS)2
-        log_k           14.94
+        Zn+2 + 2 HS- = Zn(HS)2
+        log_k 14.94
 
 #Zn(HS)3-            262
-        Zn+2 + 3HS- = Zn(HS)3-
-        log_k           16.1
+        Zn+2 + 3 HS- = Zn(HS)3-
+        log_k 16.1
 
 #ZnSO4               263
-        Zn+2 + SO4-2 = ZnSO4 
-        log_k           2.37
+        Zn+2 + SO4-2 = ZnSO4
+        log_k 2.37
         delta_h 1.36 kcal
 
 #Zn(SO4)2-2          264
-        Zn+2 + 2SO4-2 = Zn(SO4)2-2 
-        log_k           3.28
+        Zn+2 + 2 SO4-2 = Zn(SO4)2-2
+        log_k 3.28
 
 #CdCl+               294
-        Cd+2 + Cl- = CdCl+ 
-        log_k           1.98
+        Cd+2 + Cl- = CdCl+
+        log_k 1.98
         delta_h 0.59 kcal
 
 #CdCl2               295
-        Cd+2 + 2Cl- = CdCl2
-        log_k           2.6
+        Cd+2 + 2 Cl- = CdCl2
+        log_k 2.6
         delta_h 1.24 kcal
 
 #CdCl3-              296
-        Cd+2 + 3Cl- = CdCl3-
-        log_k           2.4
+        Cd+2 + 3 Cl- = CdCl3-
+        log_k 2.4
         delta_h 3.9 kcal
 
 #CdF+                297
-        Cd+2 + F- = CdF+ 
-        log_k           1.1
+        Cd+2 + F- = CdF+
+        log_k 1.1
 
 #CdF2                298
-        Cd+2 + 2F- = CdF2
-        log_k           1.5
+        Cd+2 + 2 F- = CdF2
+        log_k 1.5
 
 #Cd(CO3)2-2          299
-        Cd+2 + 2CO3-2 = Cd(CO3)2-2
-        log_k           6.4
+        Cd+2 + 2 CO3-2 = Cd(CO3)2-2
+        log_k 6.4
 
 #CdOH+               300
-        Cd+2 + H2O = CdOH+ + H+ 
-        log_k           -10.08
+        Cd+2 + H2O = CdOH+ + H+
+        log_k -10.08
         delta_h 13.1 kcal
 
 #Cd(OH)2             301
-        Cd+2 + 2H2O = Cd(OH)2 + 2H+ 
-        log_k           -20.35
+        Cd+2 + 2 H2O = Cd(OH)2 + 2 H+
+        log_k -20.35
 
 #Cd(OH)3-            302
-        Cd+2 + 3H2O = Cd(OH)3- + 3H+ 
-        log_k           -33.3
+        Cd+2 + 3 H2O = Cd(OH)3- + 3 H+
+        log_k -33.3
 
 #Cd(OH)4-2           303
-        Cd+2 + 4H2O = Cd(OH)4-2 + 4H+ 
-        log_k           -47.35
+        Cd+2 + 4 H2O = Cd(OH)4-2 + 4 H+
+        log_k -47.35
 
 #Cd2OH+3             304
-        2Cd+2 + H2O = Cd2OH+3 + H+ 
-        log_k           -9.39
+        2 Cd+2 + H2O = Cd2OH+3 + H+
+        log_k -9.39
         delta_h 10.9 kcal
 
 #CdOHCl              305
-        Cd+2 + H2O + Cl- = CdOHCl + H+ 
-        log_k           -7.404
+        Cd+2 + H2O + Cl- = CdOHCl + H+
+        log_k -7.404
         delta_h 4.355 kcal
 
 #CdNO3+              306
         Cd+2 + NO3- = CdNO3+
-        log_k           0.4
+        log_k 0.4
         delta_h -5.2 kcal
 
 #CdSO4               307
-        Cd+2 + SO4-2 = CdSO4 
-        log_k           2.46
+        Cd+2 + SO4-2 = CdSO4
+        log_k 2.46
         delta_h 1.08 kcal
 
 #CdHS+               308
-        Cd+2 + HS- = CdHS+ 
-        log_k           10.17
+        Cd+2 + HS- = CdHS+
+        log_k 10.17
 
 #Cd(HS)2             309
-        Cd+2 + 2HS- = Cd(HS)2 
-        log_k           16.53
+        Cd+2 + 2 HS- = Cd(HS)2
+        log_k 16.53
 
 #Cd(HS)3-            310
-        Cd+2 + 3HS- = Cd(HS)3-
-        log_k           18.71
+        Cd+2 + 3 HS- = Cd(HS)3-
+        log_k 18.71
 
 #Cd(HS)4-2           311
-        Cd+2 + 4HS- = Cd(HS)4-2
-        log_k           20.9
+        Cd+2 + 4 HS- = Cd(HS)4-2
+        log_k 20.9
 
 #Fe(SO4)2-           333
-        Fe+3 + 2SO4-2 = Fe(SO4)2- 
-        log_k           5.38
+        Fe+3 + 2 SO4-2 = Fe(SO4)2-
+        log_k 5.38
         delta_h 4.6 kcal
 
 #Fe2(OH)2+4          334
-        2Fe+3 + 2H2O = Fe2(OH)2+4 + 2H+ 
-        log_k           -2.95
+        2 Fe+3 + 2 H2O = Fe2(OH)2+4 + 2 H+
+        log_k -2.95
         delta_h 13.5 kcal
 
 #Fe3(OH)4+5          335
-        3Fe+3 + 4H2O = Fe3(OH)4+5 + 4H+ 
-        log_k           -6.3
+        3 Fe+3 + 4 H2O = Fe3(OH)4+5 + 4 H+
+        log_k -6.3
         delta_h 14.3 kcal
 
 #PbCl+               341
-        Pb+2 + Cl- = PbCl+ 
-        log_k           1.6
+        Pb+2 + Cl- = PbCl+
+        log_k 1.6
         delta_h 4.38 kcal
 
 #PbCl2               342
-        Pb+2 + 2Cl- = PbCl2
-        log_k           1.8
+        Pb+2 + 2 Cl- = PbCl2
+        log_k 1.8
         delta_h 1.08 kcal
 
 #PbCl3-              343
-        Pb+2 + 3Cl- = PbCl3-
-        log_k           1.7
+        Pb+2 + 3 Cl- = PbCl3-
+        log_k 1.7
         delta_h 2.17 kcal
 
 #PbCl4-2             344
-        Pb+2 + 4Cl- = PbCl4-2
-        log_k           1.38
+        Pb+2 + 4 Cl- = PbCl4-2
+        log_k 1.38
         delta_h 3.53 kcal
 
 #Pb(CO3)2-2          345
-        Pb+2 + 2CO3-2 = Pb(CO3)2-2 
-        log_k           10.64
+        Pb+2 + 2 CO3-2 = Pb(CO3)2-2
+        log_k 10.64
 
 #PbF+                346
-        Pb+2 + F- = PbF+ 
-        log_k           1.25
+        Pb+2 + F- = PbF+
+        log_k 1.25
 
 #PbF2                347
-        Pb+2 + 2F- = PbF2
-        log_k           2.56
+        Pb+2 + 2 F- = PbF2
+        log_k 2.56
 
 #PbF3-               348
-        Pb+2 + 3F- = PbF3-
-        log_k           3.42
+        Pb+2 + 3 F- = PbF3-
+        log_k 3.42
 
 #PbF4-2              349
-        Pb+2 + 4F- = PbF4-2
-        log_k           3.1
+        Pb+2 + 4 F- = PbF4-2
+        log_k 3.1
 
 #PbOH+               350
-        Pb+2 + H2O = PbOH+ + H+ 
-        log_k           -7.71
+        Pb+2 + H2O = PbOH+ + H+
+        log_k -7.71
 
 #Pb(OH)2             351
-        Pb+2 + 2H2O = Pb(OH)2 + 2H+ 
-        log_k           -17.12
+        Pb+2 + 2 H2O = Pb(OH)2 + 2 H+
+        log_k -17.12
 
 #Pb(OH)3-            352
-        Pb+2 + 3H2O = Pb(OH)3- + 3H+ 
-        log_k           -28.06
+        Pb+2 + 3 H2O = Pb(OH)3- + 3 H+
+        log_k -28.06
 
 #Pb2OH+3             353
-        2Pb+2 + H2O = Pb2OH+3 + H+ 
-        log_k           -6.36
+        2 Pb+2 + H2O = Pb2OH+3 + H+
+        log_k -6.36
 
 #PbNO3+              354
         Pb+2 + NO3- = PbNO3+
-        log_k           1.17
+        log_k 1.17
 
 #PbSO4               355
-        Pb+2 + SO4-2 = PbSO4 
-        log_k           2.75
+        Pb+2 + SO4-2 = PbSO4
+        log_k 2.75
 
 #Pb(HS)2             356
-        Pb+2 + 2HS- = Pb(HS)2 
-        log_k           15.27
+        Pb+2 + 2 HS- = Pb(HS)2
+        log_k 15.27
 
 #Pb(HS)3-            357
-        Pb+2 + 3HS- = Pb(HS)3-
-        log_k           16.57
+        Pb+2 + 3 HS- = Pb(HS)3-
+        log_k 16.57
 
 #Pb3(OH)4+2          358
-        3Pb+2 + 4H2O = Pb3(OH)4+2 + 4H+ 
-        log_k           -23.88
+        3 Pb+2 + 4 H2O = Pb3(OH)4+2 + 4 H+
+        log_k -23.88
         delta_h 26.5 kcal
 
 #FeF+                359
-        Fe+2 + F- = FeF+ 
-        log_k           1.0
+        Fe+2 + F- = FeF+
+        log_k 1
 
 #AlHSO4+2            397
-        Al+3 + HSO4- = AlHSO4+2 
-        log_k           0.46
+        Al+3 + HSO4- = AlHSO4+2
+        log_k 0.46
 
 #NO2 secondary master species   400
-        NO3- + 2H+ + 2e- = NO2- + H2O 
-        log_k           28.57
+        NO3- + 2 H+ + 2 e- = NO2- + H2O
+        log_k 28.57
         delta_h -43.76 kcal
 
 #NiBr+               403
-        Ni+2 + Br- = NiBr+ 
-        log_k           0.5
+        Ni+2 + Br- = NiBr+
+        log_k 0.5
 
 #NiCl+               404
-        Ni+2 + Cl- = NiCl+ 
-        log_k           0.4
+        Ni+2 + Cl- = NiCl+
+        log_k 0.4
 
 #NiF+                405
-        Ni+2 + F- = NiF+ 
-        log_k           1.3
+        Ni+2 + F- = NiF+
+        log_k 1.3
 
 #NiOH+               406
-        Ni+2 + H2O = NiOH+ + H+ 
-        log_k           -9.86
+        Ni+2 + H2O = NiOH+ + H+
+        log_k -9.86
         delta_h 12.42 kcal
 
 #Ni(OH)2             407
-        Ni+2 + 2H2O = Ni(OH)2 + 2H+ 
-        log_k           -19.0
+        Ni+2 + 2 H2O = Ni(OH)2 + 2 H+
+        log_k -19
 
 #Ni(OH)3-            408
-        Ni+2 + 3H2O = Ni(OH)3- + 3H+ 
-        log_k           -30.0
+        Ni+2 + 3 H2O = Ni(OH)3- + 3 H+
+        log_k -30
 
 #NiSO4               409
-        Ni+2 + SO4-2 = NiSO4 
-        log_k           2.29
+        Ni+2 + SO4-2 = NiSO4
+        log_k 2.29
         delta_h 1.52 kcal
 
 #AgBr                421
         Ag+ + Br- = AgBr
-        log_k           4.24
+        log_k 4.24
 
 #AgBr2-              422
-        Ag+ + 2Br- = AgBr2- 
-        log_k           7.28
+        Ag+ + 2 Br- = AgBr2-
+        log_k 7.28
 
 #AgCl                423
         Ag+ + Cl- = AgCl
-        log_k           3.27
+        log_k 3.27
         delta_h -2.68 kcal
 
 #AgCl2-              424
-        Ag+ + 2Cl- = AgCl2- 
-        log_k           5.27
+        Ag+ + 2 Cl- = AgCl2-
+        log_k 5.27
         delta_h -3.93 kcal
 
 #AgCl3-2             425
-        Ag+ + 3Cl- = AgCl3-2
-        log_k           5.29
+        Ag+ + 3 Cl- = AgCl3-2
+        log_k 5.29
 
 #AgCl4-3             426
-        Ag+ + 4Cl- = AgCl4-3
-        log_k           5.51
+        Ag+ + 4 Cl- = AgCl4-3
+        log_k 5.51
 
 #AgF                 427
         Ag+ + F- = AgF
-        log_k           0.36
+        log_k 0.36
         delta_h -2.83 kcal
 
 #AgHS                428
-        Ag+ + HS- = AgHS 
-        log_k           14.05
+        Ag+ + HS- = AgHS
+        log_k 14.05
 
 #Ag(HS)2-            429
-        Ag+ + 2HS- = Ag(HS)2-
-        log_k           18.45
+        Ag+ + 2 HS- = Ag(HS)2-
+        log_k 18.45
 
 #AgI                 430
         Ag+ + I- = AgI
-        log_k           6.6
+        log_k 6.6
 
 #AgI2-               431
-        Ag+ + 2I- = AgI2- 
-        log_k           10.68
+        Ag+ + 2 I- = AgI2-
+        log_k 10.68
 
 #AgOH                432
-        Ag+ + H2O = AgOH + H+ 
-        log_k           -12.0
+        Ag+ + H2O = AgOH + H+
+        log_k -12
 
 #Ag(OH)2-            433
-        Ag+ + 2H2O = Ag(OH)2- + 2H+ 
-        log_k           -24.0
+        Ag+ + 2 H2O = Ag(OH)2- + 2 H+
+        log_k -24
 
 #AgSO4-              434
         Ag+ + SO4-2 = AgSO4-
-        log_k           1.29
+        log_k 1.29
         delta_h 1.49 kcal
 
 #AgNO3               435
         Ag+ + NO3- = AgNO3
-        log_k           -0.29
+        log_k -0.29
 
 #Ag(NO2)2-           436
-        Ag+ + 2NO2- = Ag(NO2)2-
-        log_k           2.22
+        Ag+ + 2 NO2- = Ag(NO2)2-
+        log_k 2.22
 
 #ZnBr+               447
-        Zn+2 + Br- = ZnBr+ 
-        log_k           -0.58
+        Zn+2 + Br- = ZnBr+
+        log_k -0.58
 
 #ZnBr2               448
-        Zn+2 + 2Br- = ZnBr2
-        log_k           -0.98
+        Zn+2 + 2 Br- = ZnBr2
+        log_k -0.98
 
 #ZnI+                449
-        Zn+2 + I- = ZnI+ 
-        log_k           -2.91
+        Zn+2 + I- = ZnI+
+        log_k -2.91
 
 #ZnI2                450
-        Zn+2 + 2I- = ZnI2
-        log_k           -1.69
+        Zn+2 + 2 I- = ZnI2
+        log_k -1.69
 
 #CdBr+               451
-        Cd+2 + Br- = CdBr+ 
-        log_k           2.17
+        Cd+2 + Br- = CdBr+
+        log_k 2.17
         delta_h -0.81 kcal
 
 #CdBr2               452
-        Cd+2 + 2Br- = CdBr2
-        log_k           2.9
+        Cd+2 + 2 Br- = CdBr2
+        log_k 2.9
 
 #CdI+                453
-        Cd+2 + I- = CdI+ 
-        log_k           2.15
+        Cd+2 + I- = CdI+
+        log_k 2.15
         delta_h -2.37 kcal
 
 #CdI2                454
-        Cd+2 + 2I- = CdI2
-        log_k           3.59
+        Cd+2 + 2 I- = CdI2
+        log_k 3.59
 
 #PbBr+               455
-        Pb+2 + Br- = PbBr+ 
-        log_k           1.77
+        Pb+2 + Br- = PbBr+
+        log_k 1.77
         delta_h 2.88 kcal
 
 #PbBr2               456
-        Pb+2 + 2Br- = PbBr2 
-        log_k           1.44
+        Pb+2 + 2 Br- = PbBr2
+        log_k 1.44
 
 #PbI+                457
-        Pb+2 + I- = PbI+ 
-        log_k           1.94
+        Pb+2 + I- = PbI+
+        log_k 1.94
 
 #PbI2                458
-        Pb+2 + 2I- = PbI2
-        log_k           3.2
+        Pb+2 + 2 I- = PbI2
+        log_k 3.2
 
 #PbCO3               468
-        Pb+2 + CO3-2 = PbCO3 
-        log_k           7.24
+        Pb+2 + CO3-2 = PbCO3
+        log_k 7.24
 
 #Pb(OH)4-2           469
-        Pb+2 + 4H2O = Pb(OH)4-2 + 4H+ 
-        log_k           -39.7
+        Pb+2 + 4 H2O = Pb(OH)4-2 + 4 H+
+        log_k -39.7
 
 #Pb(SO4)2-2          470
-        Pb+2 + 2SO4-2 = Pb(SO4)2-2 
-        log_k           3.47
+        Pb+2 + 2 SO4-2 = Pb(SO4)2-2
+        log_k 3.47
 
 #AgBr3-2             473
-        Ag+ + 3Br- = AgBr3-2
-        log_k           8.71
+        Ag+ + 3 Br- = AgBr3-2
+        log_k 8.71
 
 #AgI3-2              474
-        Ag+ + 3I- = AgI3-2
-        log_k           13.37
+        Ag+ + 3 I- = AgI3-2
+        log_k 13.37
         delta_h -27.03 kcal
 
 #AgI4-3              475
-        Ag+ + 4I- = AgI4-3
-        log_k           14.08
+        Ag+ + 4 I- = AgI4-3
+        log_k 14.08
 
 #Fe(HS)2             476
-        Fe+2 + 2HS- = Fe(HS)2
-        log_k           8.95
+        Fe+2 + 2 HS- = Fe(HS)2
+        log_k 8.95
 
 #Fe(HS)3-            477
-        Fe+2 + 3HS- = Fe(HS)3-
-        log_k           10.987
+        Fe+2 + 3 HS- = Fe(HS)3-
+        log_k 10.987
 
 #H2AsO3- 		478	
 	H3AsO3 = H2AsO3- + H+
-	log_k	-9.15
-	delta_h	27.54	kJ
+	log_k -9.15
+	delta_h 27.54 kJ
 
 #HAsO3-2 		479	
-	H3AsO3 = HAsO3-2 + 2H+
-	log_k	-23.85
-	delta_h	59.41	kJ
+	H3AsO3 = HAsO3-2 + 2 H+
+	log_k -23.85
+	delta_h 59.41 kJ
 
 #AsO3-3 		480	
-	H3AsO3 = AsO3-3 + 3H+
-	log_k	-39.55
-	delta_h	84.73	kJ
+	H3AsO3 = AsO3-3 + 3 H+
+	log_k -39.55
+	delta_h 84.73 kJ
 
 #H4AsO3+             481
-        H3AsO3 + H+ = H4AsO3+ 
-        log_k           -0.305
+        H3AsO3 + H+ = H4AsO3+
+        log_k -0.305
 
 #H2AsO4- 		482	
 	H3AsO4 = H2AsO4- + H+
-	log_k	-2.3
-	delta_h	-7.066	kJ
+	log_k -2.3
+	delta_h -7.066 kJ
 
 #HAsO4-2 		483	
-	H3AsO4 = HAsO4-2 + 2H+
-	log_k	-9.46
-	delta_h	-3.846	kJ
+	H3AsO4 = HAsO4-2 + 2 H+
+	log_k -9.46
+	delta_h -3.846 kJ
 
 #AsO43- 		484	
-	H3AsO4 = AsO4-3 + 3H+
-	log_k	-21.11
-	delta_h	14.354	kJ
+	H3AsO4 = AsO4-3 + 3 H+
+	log_k -21.11
+	delta_h 14.354 kJ
 
 #As3  secondary master species   487
 	H3AsO4 + H2 = H3AsO3 + H2O
-	log_k	22.5
-	delta_h	-117.480344	kJ
+	log_k 22.5
+	delta_h -117.480344 kJ
 
 #As3S4(HS)-2 		631	
-	3H3AsO3 + 6HS- + 5H+ = As3S4(HS)2- + 9H2O
-	log_k	72.314
-        -gamma  5.0     0.0
+	3 H3AsO3 + 6 HS- + 5 H+ = As3S4(HS)2- + 9 H2O
+	log_k 72.314
+        -gamma 5 0
 
 #AsS(OH)(HS)- 		637	
-	H3AsO3 + 2HS-  + H+ = AsS(OH)(HS)- + 2H2O
-	log_k	18.038
-        -gamma  5.0     0.0
+	H3AsO3 + 2 HS- + H+ = AsS(OH)(HS)- + 2 H2O
+	log_k 18.038
+        -gamma 5 0
 
 #
-#  TURNING OFF CHECKING FOR EQUATION BALANCE FOR 
+#  TURNING OFF CHECKING FOR EQUATION BALANCE FOR
 #  POLYSULFIDES
 #
 
@@ -1406,73 +1410,73 @@ SOLUTION_SPECIES
 #       Cu+2 + 2HS- + e- = CuS4S5-3 + 2H+ # (lhs) +7S
 #       log_k           5.382
 #       -no_check
-#       -mass_balance CuS(-2)9  
+#       -mass_balance CuS(-2)9
 #       -gamma  25.0    0.0
 
 #As3/As5             487
-#       H3AsO3 + H2O = H3AsO4 + 2H+ + 2e- 
+#       H3AsO3 + H2O = H3AsO4 + 2H+ + 2e-
 #       log_k           -18.897
 #       delta_h 30.015 kcal
 
 #S2-2                502
-        HS- = S2-2 + H+                 # (lhs) +S
-        log_k           -14.528
+        HS- = S2-2 + H+ # (lhs) +S
+        log_k -14.528
         delta_h 11.4 kcal
         -no_check
-        -mass_balance   S(-2)2
-        -gamma  6.5     0.0
+        -mass_balance S(-2)2
+        -gamma 6.5 0
 
 #S3-2                503
-        HS- = S3-2 + H+                 # (lhs) +2S
-        log_k           -13.282
+        HS- = S3-2 + H+ # (lhs) +2S
+        log_k -13.282
         delta_h 10.4 kcal
         -no_check
-        -mass_balance   S(-2)3
-        -gamma  8.0     0.0
+        -mass_balance S(-2)3
+        -gamma 8 0
 
 #S4-2                504
-        HS- = S4-2 + H+                 # (lhs) +3S
-        log_k           -9.829
+        HS- = S4-2 + H+ # (lhs) +3S
+        log_k -9.829
         delta_h 9.7 kcal
         -no_check
-        -mass_balance   S(-2)4
-        -gamma  10.0    0.0
+        -mass_balance S(-2)4
+        -gamma 10 0
 
 #S5-2                505
-        HS- = S5-2 + H+                 # (lhs) +4S
-        log_k           -9.595
+        HS- = S5-2 + H+ # (lhs) +4S
+        log_k -9.595
         delta_h 9.3 kcal
         -no_check
-        -mass_balance   S(-2)5
-        -gamma  12.0    0.0
+        -mass_balance S(-2)5
+        -gamma 12 0
 
 #S6-2                506
-        HS- = S6-2 + H+                 # (lhs) +5S
-        log_k           -9.881
+        HS- = S6-2 + H+ # (lhs) +5S
+        log_k -9.881
         -no_check
-        -mass_balance   S(-2)6
-        -gamma  14.0    0.0
+        -mass_balance S(-2)6
+        -gamma 14 0
 
 #Ag(S4)2-3           507
-        Ag+ + 2HS- = Ag(S4)2-3 + 2H+    # (lhs) +6S
-        log_k           0.991
+        Ag+ + 2 HS- = Ag(S4)2-3 + 2 H+ # (lhs) +6S
+        log_k 0.991
         -no_check
-        -mass_balance   AgS(-2)8
-        -gamma  22.0    0.0
+        -mass_balance AgS(-2)8
+        -gamma 22 0
 
 #Ag(S4)S5-3          508
-        Ag+ + 2HS- = Ag(S4)S5-3 + 2H+   # (lhs) +7S
-        log_k           0.68
+        Ag+ + 2 HS- = Ag(S4)S5-3 + 2 H+ # (lhs) +7S
+        log_k 0.68
         -no_check
-        -mass_balance   AgS(-2)9
-        -gamma  24.0    0.0
+        -mass_balance AgS(-2)9
+        -gamma 24 0
 
 #AgHS(S4)-2          509                # (lhs) +3S
-        Ag+ + 2HS- = AgHS(S4)-2 + H+
-        log_k           10.43
+        Ag+ + 2 HS- = AgHS(S4)-2 + H+
+        log_k 10.43
         -no_check
-        -mass_balance   AgHS(-2)5
-        -gamma  15.0    0.0
+        -mass_balance AgHS(-2)5
+        -gamma 15 0
 
 #
 #       END OF POLYSULFIDES
@@ -1480,99 +1484,99 @@ SOLUTION_SPECIES
 
 #CuHCO3+             510
         Cu+2 + HCO3- = CuHCO3+
-        log_k           2.7
+        log_k 2.7
 
 #ZnHCO3+             511
         Zn+2 + HCO3- = ZnHCO3+
-        log_k           2.1
+        log_k 2.1
 
 #ZnCO3               512
-        Zn+2 + CO3-2 = ZnCO3 
-        log_k           5.3
+        Zn+2 + CO3-2 = ZnCO3
+        log_k 5.3
 
 #Zn(CO3)2-2          513
-        Zn+2 + 2CO3-2 = Zn(CO3)2-2 
-        log_k           9.63
+        Zn+2 + 2 CO3-2 = Zn(CO3)2-2
+        log_k 9.63
 
 #CdHCO3              514
         Cd+2 + HCO3- = CdHCO3+
-        log_k           1.5
+        log_k 1.5
 
 #CdCO3               515
-        Cd+2 + CO3-2 = CdCO3 
-        log_k           2.9
+        Cd+2 + CO3-2 = CdCO3
+        log_k 2.9
 
 #Cd(SO4)2-2          516
-        Cd+2 + 2SO4-2 = Cd(SO4)2-2 
-        log_k           3.5
+        Cd+2 + 2 SO4-2 = Cd(SO4)2-2
+        log_k 3.5
 
 #PbHCO3+             517
         Pb+2 + HCO3- = PbHCO3+
-        log_k           2.9
+        log_k 2.9
 
 #NiCl2               518
-        Ni+2 + 2Cl- = NiCl2
-        log_k           0.96
+        Ni+2 + 2 Cl- = NiCl2
+        log_k 0.96
 
 #NiHCO3+             519
         Ni+2 + HCO3- = NiHCO3+
-        log_k           2.14
+        log_k 2.14
 
 #NiCO3               520
-        Ni+2 + CO3-2 = NiCO3 
-        log_k           6.87
+        Ni+2 + CO3-2 = NiCO3
+        log_k 6.87
 
 #Ni(CO3)2-2          521
-        Ni+2 + 2CO3-2 = Ni(CO3)2-2 
-        log_k           10.11
+        Ni+2 + 2 CO3-2 = Ni(CO3)2-2
+        log_k 10.11
 
 #Ni(SO4)2-2          522
-        Ni+2 + 2SO4-2 = Ni(SO4)2-2 
-        log_k           1.02
+        Ni+2 + 2 SO4-2 = Ni(SO4)2-2
+        log_k 1.02
 
 #HFulvate            523
-        H+ + Fulvate-2 = HFulvate- 
-        log_k           4.27
+        H+ + Fulvate-2 = HFulvate-
+        log_k 4.27
 
 #HHumate             524
-        H+ + Humate-2 = HHumate- 
-        log_k           4.27
+        H+ + Humate-2 = HHumate-
+        log_k 4.27
 
 #FeFulvate           525
-        Fe+3 + Fulvate-2 = FeFulvate+ 
-        log_k           9.4
+        Fe+3 + Fulvate-2 = FeFulvate+
+        log_k 9.4
 
 #FeHumate            526
-        Fe+3 + Humate-2 = FeHumate+ 
-        log_k           9.4
+        Fe+3 + Humate-2 = FeHumate+
+        log_k 9.4
 
 #CuFulvate           527
         Cu+2 + Fulvate-2 = CuFulvate
-        log_k           6.2
+        log_k 6.2
 
 #CuHumate            528
         Cu+2 + Humate-2 = CuHumate
-        log_k           6.2
+        log_k 6.2
 
 #CdFulvate           529
         Cd+2 + Fulvate-2 = CdFulvate
-        log_k           3.5
+        log_k 3.5
 
 #CdHumate            530
         Cd+2 + Humate-2 = CdHumate
-        log_k           3.5
+        log_k 3.5
 
 #AgFulvate           531
-        Ag+ + Fulvate-2 = AgFulvate- 
-        log_k           2.4
+        Ag+ + Fulvate-2 = AgFulvate-
+        log_k 2.4
 
 #AgHumate            532
-        Ag+ + Humate-2 = AgHumate- 
-        log_k           2.4
+        Ag+ + Humate-2 = AgHumate-
+        log_k 2.4
 
 #H2F2                537
-        2H+ + 2F- = H2F2
-        log_k           6.768
+        2 H+ + 2 F- = H2F2
+        log_k 6.768
 
 #peS/H2S             538
 #       S + 2H+ + 2e- = H2S
@@ -1580,1969 +1584,1969 @@ SOLUTION_SPECIES
 
 #NaF                 540
         Na+ + F- = NaF
-        log_k           -0.24
+        log_k -0.24
 
 #FeCl+               542
-        Fe+2 + Cl- = FeCl+ 
-        log_k           0.14
-        -gamma  5.0     0.0 
+        Fe+2 + Cl- = FeCl+
+        log_k 0.14
+        -gamma 5 0
 
 #BaSO4               543
-        Ba+2 + SO4-2 = BaSO4 
-        log_k           2.7
+        Ba+2 + SO4-2 = BaSO4
+        log_k 2.7
 
 #HSe- secondary master species   549
-        SeO3-2 + 7H+ + 6e- = HSe- + 3H2O 
-        log_k           42.514
+        SeO3-2 + 7 H+ + 6 e- = HSe- + 3 H2O
+        log_k 42.514
 
 #H2Se                544
-        HSe- + H+ = H2Se 
-        log_k           3.8
+        HSe- + H+ = H2Se
+        log_k 3.8
         delta_h -5.3 kcal
 
 #SeO3-2 secondary master species   548
-        SeO4-2 + 2H+ + 2e- = SeO3-2 + H2O 
-        log_k           30.256
+        SeO4-2 + 2 H+ + 2 e- = SeO3-2 + H2O
+        log_k 30.256
 
 #H2SeO3              545
-        SeO3-2 + 2H+ = H2SeO3
-        log_k           11.25
+        SeO3-2 + 2 H+ = H2SeO3
+        log_k 11.25
 
 #HSeO3-              546
         SeO3-2 + H+ = HSeO3-
-        log_k           8.5
+        log_k 8.5
 
 #HSeO4-              547
         SeO4-2 + H+ = HSeO4-
-        log_k           1.66
+        log_k 1.66
         delta_h 4.91 kcal
 
 #Se4/Se6             548
-#       SeO3-2 + H2O = SeO4-2 + 2H+ + 2e- 
+#       SeO3-2 + H2O = SeO4-2 + 2H+ + 2e-
 #       -30.256 0.0
 
 #Se4/Se-2            549
-#       SeO3-2 + 7H+ + 6e- = HSe- + 3H2O 
+#       SeO3-2 + 7H+ + 6e- = HSe- + 3H2O
 #       42.514  0.0
 
 #As3/As              557
-#       H3AsO3 + 3H+ + 3e- = As + 3H2O 
+#       H3AsO3 + 3H+ + 3e- = As + 3H2O
 #       12.170  0.0
 
 #FeHCO3+             558
         Fe+2 + HCO3- = FeHCO3+
-        log_k           2.0
+        log_k 2
 
 #FeCO3               559
-        Fe+2 + CO3-2 = FeCO3 
-        log_k           4.38
+        Fe+2 + CO3-2 = FeCO3
+        log_k 4.38
 
 #MnCO3               560
-        Mn+2 + CO3-2 = MnCO3 
-        log_k           4.9
+        Mn+2 + CO3-2 = MnCO3
+        log_k 4.9
 
 #BaHCO3+             561
         Ba+2 + HCO3- = BaHCO3+
-        log_k           0.982
+        log_k 0.982
         delta_h 5.56 kcal
-        -analytical     -3.0938         0.013669        0.0     0.0     0.0
+        -analytical -3.0938 0.013669 0 0 0
 
 #BaCO3               562
-        Ba+2 + CO3-2 = BaCO3 
-        log_k           2.71
+        Ba+2 + CO3-2 = BaCO3
+        log_k 2.71
         delta_h 3.55 kcal
-        -analytical     0.113   0.008721        0.0     0.0     0.0
+        -analytical 0.113 0.008721 0 0 0
 
 #SrSO4               563
-        Sr+2 + SO4-2 = SrSO4 
-        log_k           2.29
+        Sr+2 + SO4-2 = SrSO4
+        log_k 2.29
         delta_h 2.08 kcal
 
 #U+4 secondary master species   565
-        UO2+2 + 4H+ + 2e- = U+4 + 2H2O 
-        log_k           9.04
+        UO2+2 + 4 H+ + 2 e- = U+4 + 2 H2O
+        log_k 9.04
         delta_h -34.43 kcal
 
 #U+3 secondary master species   566
-        U+4 + e- = U+3 
-        log_k           -8.796
+        U+4 + e- = U+3
+        log_k -8.796
         delta_h 24.4 kcal
 
 #UOH+3               567
-        U+4 + H2O = UOH+3 + H+ 
-        log_k           -0.54
+        U+4 + H2O = UOH+3 + H+
+        log_k -0.54
         delta_h 11.21 kcal
 
 #U(OH)2+2            568
-        U+4 + 2H2O = U(OH)2+2 + 2H+ 
-        log_k           -2.27
+        U+4 + 2 H2O = U(OH)2+2 + 2 H+
+        log_k -2.27
         delta_h 17.73 kcal
 
 #U(OH)3+             569
-        U+4 + 3H2O = U(OH)3+ + 3H+ 
-        log_k           -4.935
+        U+4 + 3 H2O = U(OH)3+ + 3 H+
+        log_k -4.935
         delta_h 22.645 kcal
 
 #U(OH)4              570
-        U+4 + 4H2O = U(OH)4 + 4H+ 
-        log_k           -8.498
+        U+4 + 4 H2O = U(OH)4 + 4 H+
+        log_k -8.498
         delta_h 24.76 kcal
 
 #U6(OH)15+9          572
-        6U+4 + 15H2O = U6(OH)15+9 + 15H+ 
-        log_k           -17.2
+        6 U+4 + 15 H2O = U6(OH)15+9 + 15 H+
+        log_k -17.2
 
 #UF+3                578
-        U+4 + F- = UF+3 
-        log_k           9.3
+        U+4 + F- = UF+3
+        log_k 9.3
         delta_h -1.3 kcal
 
 #UF2+2               579
-        U+4 + 2F- = UF2+2 
-        log_k           16.22
+        U+4 + 2 F- = UF2+2
+        log_k 16.22
         delta_h -0.8 kcal
 
 #UF3+                580
-        U+4 + 3F- = UF3+ 
-        log_k           21.6
+        U+4 + 3 F- = UF3+
+        log_k 21.6
         delta_h 0.1 kcal
 
 #UF4                 581
-        U+4 + 4F- = UF4
-        log_k           25.5
+        U+4 + 4 F- = UF4
+        log_k 25.5
         delta_h -0.87 kcal
 
 #UF5-                582
-        U+4 + 5F- = UF5-
-        log_k           27.01
+        U+4 + 5 F- = UF5-
+        log_k 27.01
         delta_h 4.85 kcal
 
 #UF6-2               583
-        U+4 + 6F- = UF6-2
-        log_k           29.1
+        U+4 + 6 F- = UF6-2
+        log_k 29.1
         delta_h 3.3 kcal
 
 #UCl+3               586
-        U+4 + Cl- = UCl+3 
-        log_k           1.72
+        U+4 + Cl- = UCl+3
+        log_k 1.72
         delta_h -4.54 kcal
 
 #USO4+2              587
-        U+4 + SO4-2 = USO4+2 
-        log_k           6.58
+        U+4 + SO4-2 = USO4+2
+        log_k 6.58
         delta_h 1.9 kcal
 
 #U(SO4)2             588
-        U+4 + 2SO4-2 = U(SO4)2 
-        log_k           10.5
+        U+4 + 2 SO4-2 = U(SO4)2
+        log_k 10.5
         delta_h 7.8 kcal
 
 #U(CO3)4-4           589
-        U+4 + 4CO3-2 = U(CO3)4-4 
-        log_k           32.9
+        U+4 + 4 CO3-2 = U(CO3)4-4
+        log_k 32.9
 
 #U(CO3)5-6           590
-        U+4 + 5CO3-2 = U(CO3)5-6 
-        log_k           34.0
-        delta_h 20.0 kcal
+        U+4 + 5 CO3-2 = U(CO3)5-6
+        log_k 34
+        delta_h 20 kcal
 
 #UO2+ secondary master species   595
-        UO2+2 + e- = UO2+ 
-        log_k           1.49
+        UO2+2 + e- = UO2+
+        log_k 1.49
         delta_h -3.3 kcal
 
 #UO2OH+              596
-        UO2+2 + H2O = UO2OH+ + H+ 
-        log_k           -5.2
+        UO2+2 + H2O = UO2OH+ + H+
+        log_k -5.2
         delta_h 11.015 kcal
 
 #(UO2)2(OH)2+2       597
-        2UO2+2 + 2H2O = (UO2)2(OH)2+2 + 2H+ 
-        log_k           -5.62
+        2 UO2+2 + 2 H2O = (UO2)2(OH)2+2 + 2 H+
+        log_k -5.62
         delta_h 10.23 kcal
 
 #(UO2)3(OH)5+        598
-        3UO2+2 + 5H2O = (UO2)3(OH)5+ + 5H+ 
-        log_k           -15.55
+        3 UO2+2 + 5 H2O = (UO2)3(OH)5+ + 5 H+
+        log_k -15.55
         delta_h 25.075 kcal
 
 #UO2CO3              603
-        UO2+2 + CO3-2 = UO2CO3 
-        log_k           9.63
+        UO2+2 + CO3-2 = UO2CO3
+        log_k 9.63
         delta_h 1.2 kcal
 
 #UO2(CO3)2-2         604
-        UO2+2 + 2CO3-2 = UO2(CO3)2-2 
-        log_k           17.0
+        UO2+2 + 2 CO3-2 = UO2(CO3)2-2
+        log_k 17
         delta_h 4.42 kcal
 
 #UO2(CO3)3-4         605
-        UO2+2 + 3CO3-2 = UO2(CO3)3-4
-        log_k           21.63
+        UO2+2 + 3 CO3-2 = UO2(CO3)3-4
+        log_k 21.63
         delta_h -9.13 kcal
 
 #UO2F+               607
-        UO2+2 + F- = UO2F+ 
-        log_k           5.09
+        UO2+2 + F- = UO2F+
+        log_k 5.09
         delta_h 0.41 kcal
 
 #UO2F2               608
-        UO2+2 + 2F- = UO2F2 
-        log_k           8.62
+        UO2+2 + 2 F- = UO2F2
+        log_k 8.62
         delta_h 0.5 kcal
 
 #UO2F3-              609
-        UO2+2 + 3F- = UO2F3-
-        log_k           10.9
+        UO2+2 + 3 F- = UO2F3-
+        log_k 10.9
         delta_h 0.56 kcal
 
 #UO2F4-2             610
-        UO2+2 + 4F- = UO2F4-2
-        log_k           11.7
+        UO2+2 + 4 F- = UO2F4-2
+        log_k 11.7
         delta_h 0.07 kcal
 
 #UO2Cl+              611
-        UO2+2 + Cl- = UO2Cl+ 
-        log_k           0.17
+        UO2+2 + Cl- = UO2Cl+
+        log_k 0.17
         delta_h 1.9 kcal
 
 #UO2SO4              612
-        UO2+2 + SO4-2 = UO2SO4 
-        log_k           3.15
+        UO2+2 + SO4-2 = UO2SO4
+        log_k 3.15
         delta_h 4.7 kcal
 
 #UO2(SO4)2-2         613
-        UO2+2 + 2SO4-2 = UO2(SO4)2-2
-        log_k           4.14
+        UO2+2 + 2 SO4-2 = UO2(SO4)2-2
+        log_k 4.14
         delta_h 8.4 kcal
 
 #UO2HPO4             614
-        UO2+2 + PO4-3 + H+ = UO2HPO4 
-        log_k           20.21
+        UO2+2 + PO4-3 + H+ = UO2HPO4
+        log_k 20.21
         delta_h -2.1 kcal
 
 #UO2(HPO4)2-2         615
-        UO2+2 + 2PO4-3 + 2H+ = UO2(HPO4)2-2 
-        log_k           43.441
+        UO2+2 + 2 PO4-3 + 2 H+ = UO2(HPO4)2-2
+        log_k 43.441
         delta_h -11.8 kcal
 
 #UO2H2PO4+           616
-        UO2+2 + PO4-3 + 2H+ = UO2H2PO4+
-        log_k           22.87
+        UO2+2 + PO4-3 + 2 H+ = UO2H2PO4+
+        log_k 22.87
         delta_h -3.7 kcal
 
 #UO2H2PO4)2          617
-        UO2+2 + 2PO4-3 + 4H+ = UO2(H2PO4)2
-        log_k           44.38
+        UO2+2 + 2 PO4-3 + 4 H+ = UO2(H2PO4)2
+        log_k 44.38
         delta_h -16.5 kcal
 
 #UO2H2PO4)3-         618
-        UO2+2 + 3PO4-3 + 6H+ = UO2(H2PO4)3-
-        log_k           66.245
+        UO2+2 + 3 PO4-3 + 6 H+ = UO2(H2PO4)3-
+        log_k 66.245
         delta_h -28.6 kcal
 
 #UBr+3               633
-        U+4 + Br- = UBr+3 
-        log_k           1.5
+        U+4 + Br- = UBr+3
+        log_k 1.5
 
 #UI+3                634
-        U+4 + I- = UI+3 
-        log_k           1.3
+        U+4 + I- = UI+3
+        log_k 1.3
 
 #UNO3+3              635
-        U+4 + NO3- = UNO3+3 
-        log_k           1.47
+        U+4 + NO3- = UNO3+3
+        log_k 1.47
 
 #U(NO3)2+2           636
-        U+4 + 2NO3- = U(NO3)2+2 
-        log_k           2.3
+        U+4 + 2 NO3- = U(NO3)2+2
+        log_k 2.3
 
 #UO2(OH)3-           638
-        UO2+2 + 3H2O = UO2(OH)3- + 3H+ 
-        log_k           -19.2
+        UO2+2 + 3 H2O = UO2(OH)3- + 3 H+
+        log_k -19.2
 
 #UO2(OH)4-2          639
-        UO2+2 + 4H2O = UO2(OH)4-2 + 4H+ 
-        log_k           -33.0
+        UO2+2 + 4 H2O = UO2(OH)4-2 + 4 H+
+        log_k -33
 
 #(UO2)2OH+3          640
-        2UO2+2 + H2O = (UO2)2OH+3 + H+ 
-        log_k           -2.7
+        2 UO2+2 + H2O = (UO2)2OH+3 + H+
+        log_k -2.7
 
 #(UO2)3(OH)4+2       641
-        3UO2+2 + 4H2O = (UO2)3(OH)4+2 + 4H+ 
-        log_k           -11.9
+        3 UO2+2 + 4 H2O = (UO2)3(OH)4+2 + 4 H+
+        log_k -11.9
 
 #(UO2)3(OH)7-        642
-        3UO2+2 + 7H2O = (UO2)3(OH)7- + 7H+ 
-        log_k           -31.0
+        3 UO2+2 + 7 H2O = (UO2)3(OH)7- + 7 H+
+        log_k -31
 
 #(UO2)4(OH)7+        643
-        4UO2+2 + 7H2O = (UO2)4(OH)7+ + 7H+ 
-        log_k           -21.9
+        4 UO2+2 + 7 H2O = (UO2)4(OH)7+ + 7 H+
+        log_k -21.9
 
 #UO2Cl2              644
-        UO2+2 + 2Cl- = UO2Cl2 
-        log_k           -1.1
+        UO2+2 + 2 Cl- = UO2Cl2
+        log_k -1.1
         delta_h 3.6 kcal
 
 #UO2Br+              645
-        UO2+2 + Br- = UO2Br+ 
-        log_k           0.22
+        UO2+2 + Br- = UO2Br+
+        log_k 0.22
 
 #UO2NO3+             646
-        UO2+2 + NO3- = UO2NO3+ 
-        log_k           0.3
+        UO2+2 + NO3- = UO2NO3+
+        log_k 0.3
 
 #UO2H3PO4+2          647
-        UO2+2 + PO4-3 + 3H+ = UO2H3PO4+2 
-        log_k           22.813
+        UO2+2 + PO4-3 + 3 H+ = UO2H3PO4+2
+        log_k 22.813
 
 #(UO2)3(CO3)6-6      648
-        3UO2+2 + 6CO3-2 = (UO2)3(CO3)6-6 
-        log_k           54.0
+        3 UO2+2 + 6 CO3-2 = (UO2)3(CO3)6-6
+        log_k 54
 
 #UO2PO4-             649
         UO2+2 + PO4-3 = UO2PO4-
-        log_k           13.69
+        log_k 13.69
 
 #UO2(CO3)3-5         650
-#       UO2+2 + 3CO3-2 + e- = UO2(CO3)3-5 
+#       UO2+2 + 3CO3-2 + e- = UO2(CO3)3-5
 #       log_k           8.920
-        UO2+ + 3CO3-2 = UO2(CO3)3-5
-        log_k           7.43
+        UO2+ + 3 CO3-2 = UO2(CO3)3-5
+        log_k 7.43
         delta_h 3.33 kcal
 
 PHASES
 
 H2O(g)
         H2O = H2O
-        log_k           1.51
-        delta_h         -44.03   kJ
+        log_k 1.51
+        delta_h -44.03 kJ
 #    Stumm and Morgan, from NBS and Robie, Hemmingway, and Fischer (1978)
 
-Siderite(d)(3)      9
-        FeCO3 = Fe+2 + CO3-2 
-        log_k           -10.45
+Siderite(d)(3) 9
+        FeCO3 = Fe+2 + CO3-2
+        log_k -10.45
 
-Magnesite           10
-        MgCO3 = Mg+2 + CO3-2 
-        log_k           -8.029
+Magnesite 10
+        MgCO3 = Mg+2 + CO3-2
+        log_k -8.029
         delta_h -6.169 kcal
 
-Dolomite(d)         11
-        CaMg(CO3)2 = Ca+2 + Mg+2 + 2CO3-2 
-        log_k           -16.54
+Dolomite(d) 11
+        CaMg(CO3)2 = Ca+2 + Mg+2 + 2 CO3-2
+        log_k -16.54
         delta_h -11.09 kcal
 
-Calcite             12
-        CaCO3 = Ca+2 + CO3-2 
-        log_k           -8.48
+Calcite 12
+        CaCO3 = Ca+2 + CO3-2
+        log_k -8.48
         delta_h -2.297 kcal
-        -analytical     -171.9065       -0.077993       2839.319        71.595  0.0
+        -analytical -171.9065 -0.077993 2839.319 71.595 0
 
-Anhydrite           17
-        CaSO4 = Ca+2 + SO4-2 
-        log_k           -4.36
+Anhydrite 17
+        CaSO4 = Ca+2 + SO4-2
+        log_k -4.36
         delta_h -1.71 kcal
-        -analytical     197.52  0.0     -8669.8         -69.835         0.0
+        -analytical 197.52 0 -8669.8 -69.835 0
 
-Gypsum              18
-        CaSO4:2H2O = Ca+2 + SO4-2 + 2H2O 
-        log_k           -4.58
+Gypsum 18
+        CaSO4:2H2O = Ca+2 + SO4-2 + 2 H2O
+        log_k -4.58
         delta_h -0.109 kcal
-        -analytical     68.2401         0.0     -3221.51        -25.0627        0.0
+        -analytical 68.2401 0 -3221.51 -25.0627 0
 
-Brucite             19
-        Mg(OH)2 + 2H+ = Mg+2 + 2H2O 
-        log_k           16.84
+Brucite 19
+        Mg(OH)2 + 2 H+ = Mg+2 + 2 H2O
+        log_k 16.84
         delta_h -27.1 kcal
 
-Chrysotile          20
-        Mg3Si2O5(OH)4 + 6H+ = 3Mg+2 + 2H4SiO4 + H2O 
-        log_k           32.2
+Chrysotile 20
+        Mg3Si2O5(OH)4 + 6 H+ = 3 Mg+2 + 2 H4SiO4 + H2O
+        log_k 32.2
         delta_h -46.8 kcal
-        -analytical     13.248  0.0     10217.1         -6.1894         0.0
+        -analytical 13.248 0 10217.1 -6.1894 0
 
-Aragonite           21
-        CaCO3 = Ca+2 + CO3-2 
-        log_k           -8.336
+Aragonite 21
+        CaCO3 = Ca+2 + CO3-2
+        log_k -8.336
         delta_h -2.589 kcal
-        -analytical     -171.9773       -0.077993       2903.293        71.595  0.0
+        -analytical -171.9773 -0.077993 2903.293 71.595 0
 
-Forsterite          27
-        Mg2SiO4 + 4H+ = 2Mg+2 + H4SiO4 
-        log_k           28.306
+Forsterite 27
+        Mg2SiO4 + 4 H+ = 2 Mg+2 + H4SiO4
+        log_k 28.306
         delta_h -48.578 kcal
 
-Diopside            28
-        CaMgSi2O6 + 4H+ + 2H2O = Ca+2 + Mg+2 + 2H4SiO4 
-        log_k           19.894
+Diopside 28
+        CaMgSi2O6 + 4 H+ + 2 H2O = Ca+2 + Mg+2 + 2 H4SiO4
+        log_k 19.894
         delta_h -32.348 kcal
 
-Clinoenstatite      29
-        MgSiO3 + 2H+ + H2O = Mg+2 + H4SiO4 
-        log_k           11.342
+Clinoenstatite 29
+        MgSiO3 + 2 H+ + H2O = Mg+2 + H4SiO4
+        log_k 11.342
         delta_h -20.049 kcal
 
-Tremolite           31
-        Ca2Mg5Si8O22(OH)2+14H+ +8H2O = 2Ca+2 +5Mg+2 +8H4SiO4 
-        log_k           56.574
+Tremolite 31
+        Ca2Mg5Si8O22(OH)2 + 14 H+ + 8 H2O = 2 Ca+2 + 5 Mg+2 + 8 H4SiO4
+        log_k 56.574
         delta_h -96.853 kcal
 
-Sepiolite           36
-        Mg2Si3O7.5OH:3H2O+0.5H2O+4H+ = 2Mg+2 +3H4SiO4 
-        log_k           15.76
+Sepiolite 36
+        Mg2Si3O7.5OH:3H2O + 0.5 H2O + 4 H+ = 2 Mg+2 + 3 H4SiO4
+        log_k 15.76
         delta_h -10.7 kcal
 
-Talc                37
-        Mg3Si4O10(OH)2+4H2O+6H+=3Mg+2 +4H4SiO4 
-        log_k           21.399
+Talc 37
+        Mg3Si4O10(OH)2 + 4 H2O + 6 H+ = 3 Mg+2 + 4 H4SiO4
+        log_k 21.399
         delta_h -46.352 kcal
 
-Hydromagnesite      38
-        Mg5(CO3)4(OH)2:4H2O + 2H+ = 5Mg+2 + 4CO3-2 + 6H2O 
-        log_k           -8.762
+Hydromagnesite 38
+        Mg5(CO3)4(OH)2:4H2O + 2 H+ = 5 Mg+2 + 4 CO3-2 + 6 H2O
+        log_k -8.762
         delta_h -52.244 kcal
 
-Adularia            39
-        KAlSi3O8 + 8H2O = K+ + Al(OH)4- + 3H4SiO4 
-        log_k           -20.573
+Adularia 39
+        KAlSi3O8 + 8 H2O = K+ + Al(OH)4- + 3 H4SiO4
+        log_k -20.573
         delta_h 30.82 kcal
 
-Albite              40
-        NaAlSi3O8 + 8H2O = Na+ + Al(OH)4- + 3H4SiO4 
-        log_k           -18.002
+Albite 40
+        NaAlSi3O8 + 8 H2O = Na+ + Al(OH)4- + 3 H4SiO4
+        log_k -18.002
         delta_h 25.896 kcal
 
-Anorthite           41
-        CaAl2Si2O8 + 8H2O = Ca+2 + 2Al(OH)4- + 2H4SiO4 
-        log_k           -19.714
+Anorthite 41
+        CaAl2Si2O8 + 8 H2O = Ca+2 + 2 Al(OH)4- + 2 H4SiO4
+        log_k -19.714
         delta_h 11.58 kcal
 
-Analcime            42
-        NaAlSi2O6:H2O + 5H2O = Na+ + Al(OH)4- + 2H4SiO4 
-        log_k           -12.701
+Analcime 42
+        NaAlSi2O6:H2O + 5 H2O = Na+ + Al(OH)4- + 2 H4SiO4
+        log_k -12.701
         delta_h 18.206 kcal
 
-Kmica               43
-        KAl3Si3O10(OH)2+10H+=K+ +3Al+3 +3H4SiO4 
-        log_k           12.703
+Kmica 43
+        KAl3Si3O10(OH)2 + 10 H+ = K+ + 3 Al+3 + 3 H4SiO4
+        log_k 12.703
         delta_h -59.376 kcal
 
-Phlogopite          44
-        KMg3AlSi3O10(OH)2 + 10H+ = K+ + 3Mg+2 + Al+3 + 3H4SiO4 
-        log_k           43.3
-        delta_h -42.30 kcal
+Phlogopite 44
+        KMg3AlSi3O10(OH)2 + 10 H+ = K+ + 3 Mg+2 + Al+3 + 3 H4SiO4
+        log_k 43.3
+        delta_h -42.3 kcal
 
-Illite              45
-        K0.6Mg0.25Al2.3Si3.5O10(OH)2 + 11.2H2O = 0.6K+ +0.25Mg+2 + 2.3Al(OH)4- + 3.5H4SiO4 + 1.2H+
-        log_k           -40.267
+Illite 45
+        K0.6Mg0.25Al2.3Si3.5O10(OH)2 + 11.2 H2O = 0.6 K+ + 0.25 Mg+2 + 2.3 Al(OH)4- + 3.5 H4SiO4 + 1.2 H+
+        log_k -40.267
         delta_h 54.684 kcal
 
-Kaolinite           46
-        Al2Si2O5(OH)4 + 6H+ = 2Al+3 + 2H4SiO4 + H2O 
-        log_k           7.435
+Kaolinite 46
+        Al2Si2O5(OH)4 + 6 H+ = 2 Al+3 + 2 H4SiO4 + H2O
+        log_k 7.435
         delta_h -35.3 kcal
 
-Halloysite          47
-        Al2Si2O5(OH)4 + 6H+ = 2Al+3 + 2H4SiO4 + H2O 
-        log_k           12.498
-        delta_h -39.920 kcal
+Halloysite 47
+        Al2Si2O5(OH)4 + 6 H+ = 2 Al+3 + 2 H4SiO4 + H2O
+        log_k 12.498
+        delta_h -39.92 kcal
 
-Beidellite          48
-        (NaKMg0.5)0.11Al2.33Si3.67O10(OH)2 + 12H2O = 0.11Na+ + 0.11K+ + 0.055Mg+2 + 2.33Al(OH)4- + 3.67H4SiO4 + 2H+
-        log_k           -45.272
+Beidellite 48
+        (NaKMg0.5)0.11Al2.33Si3.67O10(OH)2 + 12 H2O = 0.11 Na+ + 0.11 K+ + 0.055 Mg+2 + 2.33 Al(OH)4- + 3.67 H4SiO4 + 2 H+
+        log_k -45.272
         delta_h 60.355 kcal
 
-Chlorite14A         49
-        Mg5Al2Si3O10(OH)8 + 16H+ = 5Mg+2 + 2Al+3 + 3H4SiO4 + 6H2O 
-        log_k           68.38
+Chlorite14A 49
+        Mg5Al2Si3O10(OH)8 + 16 H+ = 5 Mg+2 + 2 Al+3 + 3 H4SiO4 + 6 H2O
+        log_k 68.38
         delta_h -151.494 kcal
 
-Alunite             50
-        KAl3(SO4)2(OH)6 + 6H+ = K+ + 3Al+3 + 2SO4-2 + 6H2O
-        log_k           -1.4
+Alunite 50
+        KAl3(SO4)2(OH)6 + 6 H+ = K+ + 3 Al+3 + 2 SO4-2 + 6 H2O
+        log_k -1.4
         delta_h -50.25 kcal
 
-Gibbsite            51
-        Al(OH)3 + 3H+ = Al+3 + 3H2O 
-        log_k           8.11
+Gibbsite 51
+        Al(OH)3 + 3 H+ = Al+3 + 3 H2O
+        log_k 8.11
         delta_h -22.8 kcal
 
-Boehmite            52
-        AlOOH + 3H+ = Al+3 + 2H2O 
-        log_k           8.584
+Boehmite 52
+        AlOOH + 3 H+ = Al+3 + 2 H2O
+        log_k 8.584
         delta_h -28.181 kcal
 
-Pyrophyllite        53
-        Al2Si4O10(OH)2 + 12H2O = 2Al(OH)4- + 4H4SiO4 + 2H+ 
-        log_k           -48.314
+Pyrophyllite 53
+        Al2Si4O10(OH)2 + 12 H2O = 2 Al(OH)4- + 4 H4SiO4 + 2 H+
+        log_k -48.314
 
-Phillipsite         54
-        Na0.5K0.5AlSi3O8:H2O + 7H2O = 0.5Na+ +0.5K+ + Al(OH)4- + 3H4SiO4
-        log_k           -19.874
+Phillipsite 54
+        Na0.5K0.5AlSi3O8:H2O + 7 H2O = 0.5 Na+ + 0.5 K+ + Al(OH)4- + 3 H4SiO4
+        log_k -19.874
 
-Nahcolite           58
+Nahcolite 58
         NaHCO3 = Na+ + HCO3-
-        log_k           -0.548
-        delta_h 3.720 kcal
+        log_k -0.548
+        delta_h 3.72 kcal
 
-Trona               59
-        NaHCO3:Na2CO3:2H2O = 2H2O + 3Na+ + CO3-2 + HCO3-
-        log_k           -0.795
-        delta_h -18.0 kcal
+Trona 59
+        NaHCO3:Na2CO3:2H2O = 2 H2O + 3 Na+ + CO3-2 + HCO3-
+        log_k -0.795
+        delta_h -18 kcal
 
-Natron              60
-        Na2CO3:10H2O = 2Na+ + CO3-2 + 10H2O 
-        log_k           -1.311
+Natron 60
+        Na2CO3:10H2O = 2 Na+ + CO3-2 + 10 H2O
+        log_k -1.311
         delta_h 15.745 kcal
 
-Thermonatrite       61
-        Na2CO3:H2O = 2Na+ + CO3-2 + H2O 
-        log_k           0.125
+Thermonatrite 61
+        Na2CO3:H2O = 2 Na+ + CO3-2 + H2O
+        log_k 0.125
         delta_h -2.802 kcal
 
-Fluorite            62
-        CaF2 = Ca+2 + 2F- 
-        log_k           -10.6
+Fluorite 62
+        CaF2 = Ca+2 + 2 F-
+        log_k -10.6
         delta_h 4.69 kcal
-        -analytical     66.348  0.0     -4298.2         -25.271         0.0
+        -analytical 66.348 0 -4298.2 -25.271 0
 
-Montmorillonite-Ca     63
-        Ca0.165Al2.33Si3.67O10(OH)2 + 12H2O = 0.165Ca+2 + 2.33Al(OH)4- + 3.67H4SiO4 + 2H+
-        log_k           -45.027
+Montmorillonite-Ca 63
+        Ca0.165Al2.33Si3.67O10(OH)2 + 12 H2O = 0.165 Ca+2 + 2.33 Al(OH)4- + 3.67 H4SiO4 + 2 H+
+        log_k -45.027
         delta_h 58.373 kcal
 
-Halite              64
-        NaCl = Na+ + Cl- 
-        log_k           1.582
+Halite 64
+        NaCl = Na+ + Cl-
+        log_k 1.582
         delta_h 0.918 kcal
 
-Thenardite          65
-        Na2SO4 = 2Na+ + SO4-2 
-        log_k           -0.179
+Thenardite 65
+        Na2SO4 = 2 Na+ + SO4-2
+        log_k -0.179
         delta_h -0.572 kcal
 
-Mirabilite          66
-        Na2SO4:10H2O = 2Na+ + SO4-2 + 10H2O 
-        log_k           -1.114
+Mirabilite 66
+        Na2SO4:10H2O = 2 Na+ + SO4-2 + 10 H2O
+        log_k -1.114
         delta_h 18.987 kcal
 
-Mackinawite         67
-        FeS + H+ = Fe+2 + HS- 
-        log_k           -4.648
+Mackinawite 67
+        FeS + H+ = Fe+2 + HS-
+        log_k -4.648
 
-Siderite            94
-        FeCO3 = Fe+2 + CO3-2 
-        log_k           -10.89
+Siderite 94
+        FeCO3 = Fe+2 + CO3-2
+        log_k -10.89
         delta_h -2.48 kcal
 
-Hydroxyapatite      95
-        Ca5(PO4)3OH + 4H+ = 5Ca+2 + 3HPO4-2 + H2O 
-        log_k           -3.421
+Hydroxyapatite 95
+        Ca5(PO4)3OH + 4 H+ = 5 Ca+2 + 3 HPO4-2 + H2O
+        log_k -3.421
         delta_h -36.155 kcal
 
-Fluorapatite        96
-        Ca5(PO4)3F + 3H+ = 5Ca+2 + 3HPO4-2 + F- 
-        log_k           -17.6
-        delta_h -20.070 kcal
+Fluorapatite 96
+        Ca5(PO4)3F + 3 H+ = 5 Ca+2 + 3 HPO4-2 + F-
+        log_k -17.6
+        delta_h -20.07 kcal
 
-Chalcedony          97
-        SiO2 + 2H2O = H4SiO4 
-        log_k           -3.55
+Chalcedony 97
+        SiO2 + 2 H2O = H4SiO4
+        log_k -3.55
         delta_h 4.72 kcal
-        -analytical     -0.09   0.0     -1032.0         0.0     0.0
+        -analytical -0.09 0 -1032 0 0
 
-Magadiite           98
-        NaSi7O13(OH)3:3H2O + H+ + 9H2O = Na+ + 7H4SiO4 
-        log_k           -14.3
+Magadiite 98
+        NaSi7O13(OH)3:3H2O + H+ + 9 H2O = Na+ + 7 H4SiO4
+        log_k -14.3
 
-Cristobalite        99
-        SiO2 + 2H2O = H4SiO4 
-        log_k           -3.587
+Cristobalite 99
+        SiO2 + 2 H2O = H4SiO4
+        log_k -3.587
         delta_h 5.5 kcal
 
-Silicagel           100
-        SiO2 + 2H2O = H4SiO4 
-        log_k           -3.018
-        delta_h 4.440 kcal
+Silicagel 100
+        SiO2 + 2 H2O = H4SiO4
+        log_k -3.018
+        delta_h 4.44 kcal
 
-Quartz              101
-        SiO2 + 2H2O = H4SiO4 
-        log_k           -3.98
+Quartz 101
+        SiO2 + 2 H2O = H4SiO4
+        log_k -3.98
         delta_h 5.99 kcal
-        -analytical     0.41    0.0     -1309.0         0.0     0.0
+        -analytical 0.41 0 -1309 0 0
 
-Vivianite           106
-        Fe3(PO4)2:8H2O = 3Fe+2 + 2PO4-3 + 8H2O 
-        log_k           -36.0
+Vivianite 106
+        Fe3(PO4)2:8H2O = 3 Fe+2 + 2 PO4-3 + 8 H2O
+        log_k -36
 
-Magnetite           107
-        Fe3O4 + 8H+ = 2Fe+3 + Fe+2 + 4H2O 
-        log_k           3.737
-        delta_h -50.460 kcal
+Magnetite 107
+        Fe3O4 + 8 H+ = 2 Fe+3 + Fe+2 + 4 H2O
+        log_k 3.737
+        delta_h -50.46 kcal
 
-Hematite            108
-        Fe2O3 + 6H+ = 2Fe+3 + 3H2O 
-        log_k           -4.008
+Hematite 108
+        Fe2O3 + 6 H+ = 2 Fe+3 + 3 H2O
+        log_k -4.008
         delta_h -30.845 kcal
 
-Maghemite           109
-        Fe2O3 + 6H+ = 2Fe+3 + 3H2O 
-        log_k           6.386
+Maghemite 109
+        Fe2O3 + 6 H+ = 2 Fe+3 + 3 H2O
+        log_k 6.386
 
-Goethite            110
-        FeOOH + 3H+ = Fe+3 + 2H2O 
-        log_k           -1.0
-        delta_h         -14.48 kcal
+Goethite 110
+        FeOOH + 3 H+ = Fe+3 + 2 H2O
+        log_k -1
+        delta_h -14.48 kcal
 
-Greenalite          111
-        Fe3Si2O5(OH)4 + 6H+ = 3Fe+2 + 2 H4SiO4 + H2O 
-        log_k           20.810
+Greenalite 111
+        Fe3Si2O5(OH)4 + 6 H+ = 3 Fe+2 + 2 H4SiO4 + H2O
+        log_k 20.81
 
-Fe(OH)3(a)          112
-        Fe(OH)3 + 3H+ = Fe+3 + 3H2O 
-        log_k           4.891
+Fe(OH)3(a) 112
+        Fe(OH)3 + 3 H+ = Fe+3 + 3 H2O
+        log_k 4.891
 
-Annite              113
-        KFe3AlSi3O10(OH)2 + 10H2O = K+ + 3Fe+2 + Al(OH)4- + 3H4SiO4 + 6OH-
-        log_k           -85.645
-        delta_h 62.480 kcal
+Annite 113
+        KFe3AlSi3O10(OH)2 + 10 H2O = K+ + 3 Fe+2 + Al(OH)4- + 3 H4SiO4 + 6 OH-
+        log_k -85.645
+        delta_h 62.48 kcal
 
-Pyrite              114
-        FeS2 + 2H+ + 2e- = Fe+2 + 2HS- 
-        log_k           -18.479
+Pyrite 114
+        FeS2 + 2 H+ + 2 e- = Fe+2 + 2 HS-
+        log_k -18.479
         delta_h 11.3 kcal
 
-Montmorillonite-BelleFourche    115
-        (HNaK)0.09Mg0.29Fe0.24Al1.57Si3.93O10(OH)2 + 10H2O = 0.09H+ + 0.09Na+ + 0.09K+ + 0.29Mg+2 + 0.24Fe+3 + 1.57Al(OH)4- + 3.93H4SiO4
-        log_k           -34.913
+Montmorillonite-BelleFourche 115
+        (HNaK)0.09Mg0.29Fe0.24Al1.57Si3.93O10(OH)2 + 10 H2O = 0.09 H+ + 0.09 Na+ + 0.09 K+ + 0.29 Mg+2 + 0.24 Fe+3 + 1.57 Al(OH)4- + 3.93 H4SiO4
+        log_k -34.913
 
-Montmorillonite-Aberdeen        116
-        (HNaK)0.14Mg0.45Fe0.33Al1.47Si3.82O10(OH)2 + 9.16H2O + 0.84H+ = 0.14H+ + 0.14Na+ + 0.14K+ + 0.45Mg+2 + 0.33Fe+3 + 1.47Al(OH)4- + 3.82H4SiO4
-        log_k           -29.688
+Montmorillonite-Aberdeen 116
+        (HNaK)0.14Mg0.45Fe0.33Al1.47Si3.82O10(OH)2 + 9.16 H2O + 0.84 H+ = 0.14 H+ + 0.14 Na+ + 0.14 K+ + 0.45 Mg+2 + 0.33 Fe+3 + 1.47 Al(OH)4- + 3.82 H4SiO4
+        log_k -29.688
 
-Huntite             117
-        CaMg3(CO3)4 = 3Mg+2 + Ca+2 + 4CO3-2 
-        log_k           -29.968
-        delta_h -25.760 kcal
+Huntite 117
+        CaMg3(CO3)4 = 3 Mg+2 + Ca+2 + 4 CO3-2
+        log_k -29.968
+        delta_h -25.76 kcal
 
-Greigite            118
-        Fe3S4 + 4H+ = 2Fe+3 + Fe+2 + 4HS- 
-        log_k           -45.035
+Greigite 118
+        Fe3S4 + 4 H+ = 2 Fe+3 + Fe+2 + 4 HS-
+        log_k -45.035
 
-FeS(ppt)              119
-        FeS + H+ = Fe+2 + HS- 
-        log_k           -3.915
+FeS(ppt) 119
+        FeS + H+ = Fe+2 + HS-
+        log_k -3.915
 
-Chlorite7A          125
-        Mg5Al2Si3O10(OH)8 + 16H+ = 5Mg+2 + 2Al+3 +3H4SiO4 + 6H2O
-        log_k           71.752
+Chlorite7A 125
+        Mg5Al2Si3O10(OH)8 + 16 H+ = 5 Mg+2 + 2 Al+3 + 3 H4SiO4 + 6 H2O
+        log_k 71.752
         delta_h -155.261 kcal
 
-Laumontite          128
-        CaAl2Si4O12:4H2O + 8H2O = Ca+2 + 2Al(OH)4- + 4H4SiO4 
-        log_k           -30.960
-        delta_h 39.610 kcal
+Laumontite 128
+        CaAl2Si4O12:4H2O + 8 H2O = Ca+2 + 2 Al(OH)4- + 4 H4SiO4
+        log_k -30.96
+        delta_h 39.61 kcal
 
-Jarosite(ss)        133
-        (K0.77Na0.03H0.2)Fe3(SO4)2(OH)6 + 5.8H+ = 0.77K+ + 0.03Na+ + 3Fe+3 + 2SO4-2 + 6H2O
-        log_k           -9.83   # WATEQ4F, Alpers and others, 1989
+Jarosite(ss) 133
+        (K0.77Na0.03H0.2)Fe3(SO4)2(OH)6 + 5.8 H+ = 0.77 K+ + 0.03 Na+ + 3 Fe+3 + 2 SO4-2 + 6 H2O
+        log_k -9.83 # WATEQ4F, Alpers and others, 1989
 
 
-Mn2(SO4)3           134
-        Mn2(SO4)3 = 2Mn+3 + 3SO4-2 
-        log_k           -5.711
-        delta_h -39.060 kcal
+Mn2(SO4)3 134
+        Mn2(SO4)3 = 2 Mn+3 + 3 SO4-2
+        log_k -5.711
+        delta_h -39.06 kcal
 
-Al(OH)3(a)          140
-        Al(OH)3 + 3H+ = Al+3 + 3H2O 
-        log_k           10.8
+Al(OH)3(a) 140
+        Al(OH)3 + 3 H+ = Al+3 + 3 H2O
+        log_k 10.8
         delta_h -26.5 kcal
 
-Prehnite            141
-        Ca2Al2Si3O10(OH)2 + 8H2O + 2H+ = 2Ca+2 + 2Al(OH)4- + 3H4SiO4 
-        log_k           -11.695
-        delta_h 10.390 kcal
+Prehnite 141
+        Ca2Al2Si3O10(OH)2 + 8 H2O + 2 H+ = 2 Ca+2 + 2 Al(OH)4- + 3 H4SiO4
+        log_k -11.695
+        delta_h 10.39 kcal
 
-Strontianite        142
-        SrCO3 = Sr+2 + CO3-2 
-        log_k           -9.271
+Strontianite 142
+        SrCO3 = Sr+2 + CO3-2
+        log_k -9.271
         delta_h -0.4 kcal
-        -analytical     155.0305        0.0     -7239.594       -56.58638       0.0
+        -analytical 155.0305 0 -7239.594 -56.58638 0
 
-Celestite           143
-        SrSO4 = Sr+2 + SO4-2 
-        log_k           -6.63
+Celestite 143
+        SrSO4 = Sr+2 + SO4-2
+        log_k -6.63
         delta_h -1.037 kcal
-        -analytical     -14805.9622     -2.4660924      756968.533      5436.3588       -40553604.
+        -analytical -14805.9622 -2.4660924 756968.533 5436.3588 -40553604
 
-Barite              144
-        BaSO4 = Ba+2 + SO4-2 
-        log_k           -9.97
+Barite 144
+        BaSO4 = Ba+2 + SO4-2
+        log_k -9.97
         delta_h 6.35 kcal
-        -analytical     136.035         0.0     -7680.41        -48.595         0.0
+        -analytical 136.035 0 -7680.41 -48.595 0
 
-Witherite           145
-        BaCO3 = Ba+2 + CO3-2 
-        log_k           -8.562
+Witherite 145
+        BaCO3 = Ba+2 + CO3-2
+        log_k -8.562
         delta_h 0.703 kcal
-        -analytical     607.642         0.121098        -20011.25       -236.4948       0.0
+        -analytical 607.642 0.121098 -20011.25 -236.4948 0
 
-Strengite           146
-        FePO4:2H2O = Fe+3 + PO4-3 + 2H2O 
-        log_k           -26.4
-        delta_h -2.030 kcal
+Strengite 146
+        FePO4:2H2O = Fe+3 + PO4-3 + 2 H2O
+        log_k -26.4
+        delta_h -2.03 kcal
 
-Leonhardite         147
-        Ca2Al4Si8O24:7H2O + 17H2O = 2Ca+2 + 4Al(OH)4- + 8H4SiO4 
-        log_k           -69.756
-        delta_h 90.070 kcal
+Leonhardite 147
+        Ca2Al4Si8O24:7H2O + 17 H2O = 2 Ca+2 + 4 Al(OH)4- + 8 H4SiO4
+        log_k -69.756
+        delta_h 90.07 kcal
 
-Nesquehonite        149
-        MgCO3:3H2O = Mg+2 + CO3-2 + 3H2O 
-        log_k           -5.621
+Nesquehonite 149
+        MgCO3:3H2O = Mg+2 + CO3-2 + 3 H2O
+        log_k -5.621
         delta_h -5.789 kcal
 
-Artinite            150
-        MgCO3:Mg(OH)2:3H2O + 2H+ = 2Mg+2 + CO3-2 + 5H2O 
-        log_k           9.6
+Artinite 150
+        MgCO3:Mg(OH)2:3H2O + 2 H+ = 2 Mg+2 + CO3-2 + 5 H2O
+        log_k 9.6
         delta_h -28.742 kcal
 
-Sepiolite(d)        153
-        Mg2Si3O7.5OH:3H2O+0.5H2O+4H+=2Mg+2 +3H4SiO4 
-        log_k           18.66
+Sepiolite(d) 153
+        Mg2Si3O7.5OH:3H2O + 0.5 H2O + 4 H+ = 2 Mg+2 + 3 H4SiO4
+        log_k 18.66
 
-Diaspore            154
-        AlOOH + 3H+ = Al+3 + 2H2O 
-        log_k           6.879
+Diaspore 154
+        AlOOH + 3 H+ = Al+3 + 2 H2O
+        log_k 6.879
         delta_h -24.681 kcal
 
-Wairakite           155
-        CaAl2Si4O12:2H2O + 10H2O = Ca+2 + 2Al(OH)4- + 4H4SiO4 
-        log_k           -26.708
-        delta_h 26.140 kcal
+Wairakite 155
+        CaAl2Si4O12:2H2O + 10 H2O = Ca+2 + 2 Al(OH)4- + 4 H4SiO4
+        log_k -26.708
+        delta_h 26.14 kcal
 
-Fe(OH)2.7Cl.3       181
-        Fe(OH)2.7Cl0.3 + 2.7H+ = Fe+3 + 2.7H2O + 0.3 Cl- 
-        log_k           -3.040
+Fe(OH)2.7Cl.3 181
+        Fe(OH)2.7Cl0.3 + 2.7 H+ = Fe+3 + 2.7 H2O + 0.3 Cl-
+        log_k -3.04
 
-MnSO4               182
-        MnSO4 = Mn+2 + SO4-2 
-        log_k           2.669
-        delta_h -15.480 kcal
+MnSO4 182
+        MnSO4 = Mn+2 + SO4-2
+        log_k 2.669
+        delta_h -15.48 kcal
 
-Pyrolusite          183
-        MnO2 + 4H+ + 2e- = Mn+2 + 2H2O 
-        log_k           41.38
+Pyrolusite 183
+        MnO2 + 4 H+ + 2 e- = Mn+2 + 2 H2O
+        log_k 41.38
         delta_h -65.11 kcal
 
-Birnessite          184
-        MnO2 + 4H+ + 2e- = Mn+2 + 2H2O 
-        log_k           43.601
+Birnessite 184
+        MnO2 + 4 H+ + 2 e- = Mn+2 + 2 H2O
+        log_k 43.601
 
-Nsutite             185
-        MnO2 + 4H+ + 2e- = Mn+2 + 2H2O 
-        log_k           42.564
+Nsutite 185
+        MnO2 + 4 H+ + 2 e- = Mn+2 + 2 H2O
+        log_k 42.564
 
-Bixbyite            186
-        Mn2O3 + 6H+ = 2Mn+3 + 3H2O 
-        log_k           -0.611
+Bixbyite 186
+        Mn2O3 + 6 H+ = 2 Mn+3 + 3 H2O
+        log_k -0.611
         delta_h -15.245 kcal
 
-Hausmannite         187
-        Mn3O4 + 8H+ + 2e- = 3Mn+2 + 4H2O 
-        log_k           61.03
+Hausmannite 187
+        Mn3O4 + 8 H+ + 2 e- = 3 Mn+2 + 4 H2O
+        log_k 61.03
         delta_h -100.64 kcal
 
-Pyrochroite         188
-        Mn(OH)2 + 2H+ = Mn+2 + 2H2O 
-        log_k           15.2
+Pyrochroite 188
+        Mn(OH)2 + 2 H+ = Mn+2 + 2 H2O
+        log_k 15.2
 
-Manganite           189
-        MnOOH + 3H+ + e- = Mn+2 + 2H2O 
-        log_k           25.340
+Manganite 189
+        MnOOH + 3 H+ + e- = Mn+2 + 2 H2O
+        log_k 25.34
 
-Rhodochrosite(d)    190
-        MnCO3 = Mn+2 + CO3-2 
-        log_k           -10.390
+Rhodochrosite(d) 190
+        MnCO3 = Mn+2 + CO3-2
+        log_k -10.39
 
-MnCl2:4H2O          191
-        MnCl2:4H2O = Mn+2 + 2Cl- + 4H2O 
-        log_k           2.710
-        delta_h 17.380 kcal
+MnCl2:4H2O 191
+        MnCl2:4H2O = Mn+2 + 2 Cl- + 4 H2O
+        log_k 2.71
+        delta_h 17.38 kcal
 
-MnS(Green)          192
-        MnS + H+ = Mn+2 + HS- 
-        log_k           3.8
-        delta_h -5.790 kcal
+MnS(Green) 192
+        MnS + H+ = Mn+2 + HS-
+        log_k 3.8
+        delta_h -5.79 kcal
 
-Mn3(PO4)2           193
-        Mn3(PO4)2 = 3Mn+2 + 2PO4-3 
-        log_k           -23.827
-        delta_h 2.120 kcal
+Mn3(PO4)2 193
+        Mn3(PO4)2 = 3 Mn+2 + 2 PO4-3
+        log_k -23.827
+        delta_h 2.12 kcal
 
-MnHPO4              194
-        MnHPO4 = Mn+2 + HPO4-2 
-        log_k           -12.947
+MnHPO4 194
+        MnHPO4 = Mn+2 + HPO4-2
+        log_k -12.947
 
-Jarosite-Na         204
-        NaFe3(SO4)2(OH)6 + 6H+ = Na+ + 3Fe+3 + 2SO4-2 + 6H2O 
-        log_k           -5.280
-        delta_h -36.180 kcal
+Jarosite-Na 204
+        NaFe3(SO4)2(OH)6 + 6 H+ = Na+ + 3 Fe+3 + 2 SO4-2 + 6 H2O
+        log_k -5.28
+        delta_h -36.18 kcal
 
-Jarosite-K          205
-        KFe3(SO4)2(OH)6 + 6H+ = K+ + 3Fe+3 + 2SO4-2 + 6H2O 
-        log_k           -9.21
+Jarosite-K 205
+        KFe3(SO4)2(OH)6 + 6 H+ = K+ + 3 Fe+3 + 2 SO4-2 + 6 H2O
+        log_k -9.21
         delta_h -31.28 kcal
 
-CuMetal             223
-        Cu = Cu+ + e- 
-        log_k           -8.760
-        delta_h 17.130 kcal
+CuMetal 223
+        Cu = Cu+ + e-
+        log_k -8.76
+        delta_h 17.13 kcal
 
-Nantokite           224
-        CuCl = Cu+ + Cl- 
-        log_k           -6.760
-        delta_h 9.980 kcal
+Nantokite 224
+        CuCl = Cu+ + Cl-
+        log_k -6.76
+        delta_h 9.98 kcal
 
-CuF                 225
-        CuF = Cu+ + F- 
-        log_k           7.080
-        delta_h -12.370 kcal
+CuF 225
+        CuF = Cu+ + F-
+        log_k 7.08
+        delta_h -12.37 kcal
 
-Cuprite             226
-        Cu2O + 2H+ = 2Cu+ + H2O 
-        log_k           -1.550
+Cuprite 226
+        Cu2O + 2 H+ = 2 Cu+ + H2O
+        log_k -1.55
         delta_h 6.245 kcal
 
-Chalcocite          227
-        Cu2S + H+ = 2Cu+ + HS- 
-        log_k           -34.619
-        delta_h 49.350 kcal
+Chalcocite 227
+        Cu2S + H+ = 2 Cu+ + HS-
+        log_k -34.619
+        delta_h 49.35 kcal
 
-Cu2SO4              228
-        Cu2SO4 = 2Cu+ + SO4-2 
-        log_k           -1.950
-        delta_h -4.560 kcal
+Cu2SO4 228
+        Cu2SO4 = 2 Cu+ + SO4-2
+        log_k -1.95
+        delta_h -4.56 kcal
 
-CuprousFerrite      229
-        CuFeO2 + 4H+ = Cu+ + Fe+3 + 2H2O 
-        log_k           -8.920
+CuprousFerrite 229
+        CuFeO2 + 4 H+ = Cu+ + Fe+3 + 2 H2O
+        log_k -8.92
         delta_h -3.8 kcal
 
-Melanothallite      230
-        CuCl2 = Cu+2 + 2Cl- 
-        log_k           3.730
-        delta_h -12.320 kcal
+Melanothallite 230
+        CuCl2 = Cu+2 + 2 Cl-
+        log_k 3.73
+        delta_h -12.32 kcal
 
-CuCO3               231
-        CuCO3 = Cu+2 + CO3-2 
-        log_k           -9.630
+CuCO3 231
+        CuCO3 = Cu+2 + CO3-2
+        log_k -9.63
 
-CuF2                232
-        CuF2 = Cu+2 + 2F- 
-        log_k           -0.620
-        delta_h -13.320 kcal
+CuF2 232
+        CuF2 = Cu+2 + 2 F-
+        log_k -0.62
+        delta_h -13.32 kcal
 
-CuF2:2H2O           233
-        CuF2:2H2O = Cu+2 + 2F- + 2H2O 
-        log_k           -4.550
-        delta_h -3.650 kcal
+CuF2:2H2O 233
+        CuF2:2H2O = Cu+2 + 2 F- + 2 H2O
+        log_k -4.55
+        delta_h -3.65 kcal
 
-Cu(OH)2             234
-        Cu(OH)2 + 2H+ = Cu+2 + 2H2O 
-        log_k           8.640
-        delta_h -15.250 kcal
+Cu(OH)2 234
+        Cu(OH)2 + 2 H+ = Cu+2 + 2 H2O
+        log_k 8.64
+        delta_h -15.25 kcal
 
-Malachite           235
-        Cu2(OH)2CO3 + 3H+ = 2Cu+2 + 2H2O + HCO3-
-        log_k           5.150
-        delta_h -19.760 kcal
+Malachite 235
+        Cu2(OH)2CO3 + 3 H+ = 2 Cu+2 + 2 H2O + HCO3-
+        log_k 5.15
+        delta_h -19.76 kcal
 
-Azurite             236
-        Cu3(OH)2(CO3)2 + 4H+ = 3Cu+2 + 2H2O + 2HCO3-
-        log_k           3.750
-        delta_h -30.870 kcal
+Azurite 236
+        Cu3(OH)2(CO3)2 + 4 H+ = 3 Cu+2 + 2 H2O + 2 HCO3-
+        log_k 3.75
+        delta_h -30.87 kcal
 
-Atacamite           237
-        Cu2(OH)3Cl + 3H+ = 2Cu+2 + 3H2O + Cl- 
-        log_k           7.340
-        delta_h -18.690 kcal
+Atacamite 237
+        Cu2(OH)3Cl + 3 H+ = 2 Cu+2 + 3 H2O + Cl-
+        log_k 7.34
+        delta_h -18.69 kcal
 
-Cu2(OH)3NO3         238
-        Cu2(OH)3NO3 + 3H+ = 2Cu+2 + 3H2O + NO3- 
-        log_k           9.240
-        delta_h -17.350 kcal
+Cu2(OH)3NO3 238
+        Cu2(OH)3NO3 + 3 H+ = 2 Cu+2 + 3 H2O + NO3-
+        log_k 9.24
+        delta_h -17.35 kcal
 
-Antlerite           239
-        Cu3(OH)4SO4 + 4H+ = 3Cu+2 + 4H2O + SO4-2 
-        log_k           8.290
+Antlerite 239
+        Cu3(OH)4SO4 + 4 H+ = 3 Cu+2 + 4 H2O + SO4-2
+        log_k 8.29
 
-Brochantite         240
-        Cu4(OH)6SO4 + 6H+ = 4Cu+2 + 6H2O + SO4-2 
-        log_k           15.340
+Brochantite 240
+        Cu4(OH)6SO4 + 6 H+ = 4 Cu+2 + 6 H2O + SO4-2
+        log_k 15.34
 
-Langite             241
-        Cu4(OH)6SO4:H2O + 6H+ = 4Cu+2 + 7H2O + SO4-2 
-        log_k           16.790
-        delta_h -39.610 kcal
+Langite 241
+        Cu4(OH)6SO4:H2O + 6 H+ = 4 Cu+2 + 7 H2O + SO4-2
+        log_k 16.79
+        delta_h -39.61 kcal
 
-Tenorite            242
-        CuO + 2H+ = Cu+2 + H2O 
-        log_k           7.620
-        delta_h -15.240 kcal
+Tenorite 242
+        CuO + 2 H+ = Cu+2 + H2O
+        log_k 7.62
+        delta_h -15.24 kcal
 
-CuOCuSO4            243
-        CuO:CuSO4 + 2H+ = 2Cu+2 + H2O + SO4-2 
-        log_k           11.530
+CuOCuSO4 243
+        CuO:CuSO4 + 2 H+ = 2 Cu+2 + H2O + SO4-2
+        log_k 11.53
         delta_h -35.575 kcal
 
-Cu3(PO4)2           244
-        Cu3(PO4)2 = 3Cu+2 + 2PO4-3 
-        log_k           -36.850
+Cu3(PO4)2 244
+        Cu3(PO4)2 = 3 Cu+2 + 2 PO4-3
+        log_k -36.85
 
-Cu3(PO4)2:3H2O      245
-        Cu3(PO4)2:3H2O = 3Cu+2 + 2PO4-3 + 3H2O 
-        log_k           -35.120
+Cu3(PO4)2:3H2O 245
+        Cu3(PO4)2:3H2O = 3 Cu+2 + 2 PO4-3 + 3 H2O
+        log_k -35.12
 
-Covellite           246
-        CuS + H+ = Cu+2 + HS- 
-        log_k           -22.270
-        delta_h 24.010 kcal
+Covellite 246
+        CuS + H+ = Cu+2 + HS-
+        log_k -22.27
+        delta_h 24.01 kcal
 
-CuSO4               247
-        CuSO4 = Cu+2 + SO4-2 
-        log_k           3.010
-        delta_h -18.140 kcal
+CuSO4 247
+        CuSO4 = Cu+2 + SO4-2
+        log_k 3.01
+        delta_h -18.14 kcal
 
-Chalcanthite        248
-        CuSO4:5H2O = Cu+2 + SO4-2 + 5H2O 
-        log_k           -2.640
-        delta_h 1.440 kcal
+Chalcanthite 248
+        CuSO4:5H2O = Cu+2 + SO4-2 + 5 H2O
+        log_k -2.64
+        delta_h 1.44 kcal
 
-CupricFerrite       249
-        CuFe2O4 + 8H+ = Cu+2 + 2Fe+3 + 4H2O 
-        log_k           5.880
-        delta_h -38.690 kcal
+CupricFerrite 249
+        CuFe2O4 + 8 H+ = Cu+2 + 2 Fe+3 + 4 H2O
+        log_k 5.88
+        delta_h -38.69 kcal
 
-Chalcopyrite        250
-        CuFeS2 + 2H+ = Cu+2 + Fe+2 + 2HS- 
-        log_k           -35.270
-        delta_h 35.480 kcal
+Chalcopyrite 250
+        CuFeS2 + 2 H+ = Cu+2 + Fe+2 + 2 HS-
+        log_k -35.27
+        delta_h 35.48 kcal
 
-ZnMetal             265
-        Zn = Zn+2 + 2e- 
-        log_k           25.757
-        delta_h -36.780 kcal
+ZnMetal 265
+        Zn = Zn+2 + 2 e-
+        log_k 25.757
+        delta_h -36.78 kcal
 
-Zn(BO2)2            266
-        Zn(BO2)2 + 2H2O + 2H+ = Zn+2 + 2H3BO3 
-        log_k           8.290
+Zn(BO2)2 266
+        Zn(BO2)2 + 2 H2O + 2 H+ = Zn+2 + 2 H3BO3
+        log_k 8.29
 
-ZnCl2               267
-        ZnCl2 = Zn+2 + 2Cl- 
-        log_k           7.030
-        delta_h -17.480 kcal
+ZnCl2 267
+        ZnCl2 = Zn+2 + 2 Cl-
+        log_k 7.03
+        delta_h -17.48 kcal
 
-Smithsonite         268
-        ZnCO3 = Zn+2 + CO3-2 
-        log_k           -10.0
+Smithsonite 268
+        ZnCO3 = Zn+2 + CO3-2
+        log_k -10
         delta_h -4.36 kcal
 
-ZnCO3:H2O           269
-        ZnCO3:H2O = Zn+2 + CO3-2 + H2O 
-        log_k           -10.260
+ZnCO3:H2O 269
+        ZnCO3:H2O = Zn+2 + CO3-2 + H2O
+        log_k -10.26
 
-ZnF2                270
-        ZnF2 = Zn+2 + 2F- 
-        log_k           -1.520
-        delta_h -13.080 kcal
+ZnF2 270
+        ZnF2 = Zn+2 + 2 F-
+        log_k -1.52
+        delta_h -13.08 kcal
 
-Zn(OH)2-a          271
-        Zn(OH)2 + 2H+ = Zn+2 + 2H2O 
-        log_k           12.450
+Zn(OH)2-a 271
+        Zn(OH)2 + 2 H+ = Zn+2 + 2 H2O
+        log_k 12.45
 
-Zn(OH)2-c          272
-        Zn(OH)2 + 2H+ = Zn+2 + 2H2O 
-        log_k           12.2
+Zn(OH)2-c 272
+        Zn(OH)2 + 2 H+ = Zn+2 + 2 H2O
+        log_k 12.2
 
-Zn(OH)2-b          273
-        Zn(OH)2 + 2H+ = Zn+2 + 2H2O 
-        log_k           11.750
+Zn(OH)2-b 273
+        Zn(OH)2 + 2 H+ = Zn+2 + 2 H2O
+        log_k 11.75
 
-Zn(OH)2-g          274
-        Zn(OH)2 + 2H+ = Zn+2 + 2H2O 
-        log_k           11.710
+Zn(OH)2-g 274
+        Zn(OH)2 + 2 H+ = Zn+2 + 2 H2O
+        log_k 11.71
 
-Zn(OH)2-e          275
-        Zn(OH)2 + 2H+ = Zn+2 + 2H2O 
-        log_k           11.5
+Zn(OH)2-e 275
+        Zn(OH)2 + 2 H+ = Zn+2 + 2 H2O
+        log_k 11.5
 
-Zn2(OH)3Cl          276
-        Zn2(OH)3Cl + 3H+= 2Zn+2 + 3H2O + Cl- 
-        log_k           15.2
+Zn2(OH)3Cl 276
+        Zn2(OH)3Cl + 3 H+ = 2 Zn+2 + 3 H2O + Cl-
+        log_k 15.2
 
-Zn5(OH)8Cl2         277
-        Zn5(OH)8Cl2 + 8H+ = 5Zn+2 + 8H2O + 2Cl- 
-        log_k           38.5
+Zn5(OH)8Cl2 277
+        Zn5(OH)8Cl2 + 8 H+ = 5 Zn+2 + 8 H2O + 2 Cl-
+        log_k 38.5
 
-Zn2(OH)2SO4         278
-        Zn2(OH)2SO4 + 2H+ = 2Zn+2 + 2H2O + SO4-2 
-        log_k           7.5
+Zn2(OH)2SO4 278
+        Zn2(OH)2SO4 + 2 H+ = 2 Zn+2 + 2 H2O + SO4-2
+        log_k 7.5
 
-Zn4(OH)6SO4         279
-        Zn4(OH)6SO4 + 6H+ = 4Zn+2 + 6H2O + SO4-2 
-        log_k           28.4
+Zn4(OH)6SO4 279
+        Zn4(OH)6SO4 + 6 H+ = 4 Zn+2 + 6 H2O + SO4-2
+        log_k 28.4
 
-Zn(NO3)2:6H2O       280
-        Zn(NO3)2:6H2O = Zn+2 + 2NO3- + 6H2O 
-        log_k           3.440
-        delta_h 5.510 kcal
+Zn(NO3)2:6H2O 280
+        Zn(NO3)2:6H2O = Zn+2 + 2 NO3- + 6 H2O
+        log_k 3.44
+        delta_h 5.51 kcal
 
-ZnO(a)              281
-        ZnO + 2H+ = Zn+2 + H2O 
-        log_k           11.310
+ZnO(a) 281
+        ZnO + 2 H+ = Zn+2 + H2O
+        log_k 11.31
 
-Zincite(c)          282
-        ZnO + 2H+ = Zn+2 + H2O 
-        log_k           11.140
-        delta_h -21.860 kcal
+Zincite(c) 282
+        ZnO + 2 H+ = Zn+2 + H2O
+        log_k 11.14
+        delta_h -21.86 kcal
 
-Zn3O(SO4)2          283
-        ZnO:2ZnSO4 + 2H+ = 3Zn+2 + 2SO4-2 + H2O 
-        log_k           19.020
-        delta_h -62.0 kcal
+Zn3O(SO4)2 283
+        ZnO:2ZnSO4 + 2 H+ = 3 Zn+2 + 2 SO4-2 + H2O
+        log_k 19.02
+        delta_h -62 kcal
 
-Zn3(PO4)2:4w        284
-        Zn3(PO4)2:4H2O = 3Zn+2 + 2PO4-3 + 4H2O 
-        log_k           -32.040
+Zn3(PO4)2:4w 284
+        Zn3(PO4)2:4H2O = 3 Zn+2 + 2 PO4-3 + 4 H2O
+        log_k -32.04
 
-ZnS(a)              285
-        ZnS + H+ = Zn+2 + HS- 
-        log_k           -9.052
-        delta_h 3.670 kcal
+ZnS(a) 285
+        ZnS + H+ = Zn+2 + HS-
+        log_k -9.052
+        delta_h 3.67 kcal
 
-Sphalerite          286
-        ZnS + H+ = Zn+2 + HS- 
-        log_k           -11.618
+Sphalerite 286
+        ZnS + H+ = Zn+2 + HS-
+        log_k -11.618
         delta_h 8.25 kcal
 
-Wurtzite            287
-        ZnS + H+ = Zn+2 + HS- 
-        log_k           -9.682
-        delta_h 5.060 kcal
+Wurtzite 287
+        ZnS + H+ = Zn+2 + HS-
+        log_k -9.682
+        delta_h 5.06 kcal
 
-ZnSiO3              288
-        ZnSiO3 + 2H+ + H2O = Zn+2 + H4SiO4 
-        log_k           2.930
-        delta_h -18.270 kcal
+ZnSiO3 288
+        ZnSiO3 + 2 H+ + H2O = Zn+2 + H4SiO4
+        log_k 2.93
+        delta_h -18.27 kcal
 
-Willemite           289
-        Zn2SiO4 + 4H+ = 2Zn+2 + H4SiO4 
-        log_k           15.33
+Willemite 289
+        Zn2SiO4 + 4 H+ = 2 Zn+2 + H4SiO4
+        log_k 15.33
         delta_h -33.37 kcal
 
-Zincosite           290
-        ZnSO4 = Zn+2 + SO4-2 
-        log_k           3.010
+Zincosite 290
+        ZnSO4 = Zn+2 + SO4-2
+        log_k 3.01
         delta_h -19.2 kcal
 
-ZnSO4:H2O           291
-        ZnSO4:H2O = Zn+2 + SO4-2 + H2O 
-        log_k           -0.570
-        delta_h -10.640 kcal
+ZnSO4:H2O 291
+        ZnSO4:H2O = Zn+2 + SO4-2 + H2O
+        log_k -0.57
+        delta_h -10.64 kcal
 
-Bianchite           292
-        ZnSO4:6H2O = Zn+2 + SO4-2 + 6H2O 
-        log_k           -1.765
-        delta_h -0.160 kcal
+Bianchite 292
+        ZnSO4:6H2O = Zn+2 + SO4-2 + 6 H2O
+        log_k -1.765
+        delta_h -0.16 kcal
 
-Goslarite           293
-        ZnSO4:7H2O = Zn+2 + SO4-2 + 7H2O 
-        log_k           -1.960
+Goslarite 293
+        ZnSO4:7H2O = Zn+2 + SO4-2 + 7 H2O
+        log_k -1.96
         delta_h 3.3 kcal
 
-CdMetal             312
-        Cd = Cd+2 + 2e- 
-        log_k           13.490
-        delta_h -18.0 kcal
+CdMetal 312
+        Cd = Cd+2 + 2 e-
+        log_k 13.49
+        delta_h -18 kcal
 
-Cd(gamma)           313
-        Cd = Cd+2 + 2e- 
-        log_k           13.590
-        delta_h -18.140 kcal
+Cd(gamma) 313
+        Cd = Cd+2 + 2 e-
+        log_k 13.59
+        delta_h -18.14 kcal
 
-Cd(BO2)2            314
-        Cd(BO2)2 + 2H2O + 2H+ = Cd+2 + 2H3BO3 
-        log_k           9.840
+Cd(BO2)2 314
+        Cd(BO2)2 + 2 H2O + 2 H+ = Cd+2 + 2 H3BO3
+        log_k 9.84
 
-Otavite             315
-        CdCO3 = Cd+2 + CO3-2 
-        log_k           -12.1
+Otavite 315
+        CdCO3 = Cd+2 + CO3-2
+        log_k -12.1
         delta_h -0.019 kcal
 
-CdCl2               316
-        CdCl2 = Cd+2 + 2Cl- 
-        log_k           -0.68
+CdCl2 316
+        CdCl2 = Cd+2 + 2 Cl-
+        log_k -0.68
         delta_h -4.47 kcal
 
-CdCl2:H2O           317
-        CdCl2:H2O = Cd+2 + 2Cl- + H2O 
-        log_k           -1.71
+CdCl2:H2O 317
+        CdCl2:H2O = Cd+2 + 2 Cl- + H2O
+        log_k -1.71
         delta_h -1.82 kcal
 
-CdCl2:2.5H2O        318
-        CdCl2:2.5H2O = Cd+2 + 2Cl- + 2.5H2O 
-        log_k           -1.940
-        delta_h 1.710 kcal
+CdCl2:2.5H2O 318
+        CdCl2:2.5H2O = Cd+2 + 2 Cl- + 2.5 H2O
+        log_k -1.94
+        delta_h 1.71 kcal
 
-CdF2                319
-        CdF2 = Cd+2 + 2F- 
-        log_k           -2.980
-        delta_h -9.720 kcal
+CdF2 319
+        CdF2 = Cd+2 + 2 F-
+        log_k -2.98
+        delta_h -9.72 kcal
 
-Cd(OH)2(a)          320
-        Cd(OH)2 + 2H+ = Cd+2 + 2H2O 
-        log_k           13.730
-        delta_h -20.770 kcal
+Cd(OH)2(a) 320
+        Cd(OH)2 + 2 H+ = Cd+2 + 2 H2O
+        log_k 13.73
+        delta_h -20.77 kcal
 
-Cd(OH)2             321
-        Cd(OH)2 + 2H+ = Cd+2 + 2H2O 
-        log_k           13.65
+Cd(OH)2 321
+        Cd(OH)2 + 2 H+ = Cd+2 + 2 H2O
+        log_k 13.65
 
-CdOHCl              322
-        CdOHCl + H+ = Cd+2 + H2O + Cl- 
-        log_k           3.520
+CdOHCl 322
+        CdOHCl + H+ = Cd+2 + H2O + Cl-
+        log_k 3.52
         delta_h -7.407 kcal
 
-Cd3(OH)4SO4         323
-        Cd3(OH)4SO4 + 4H+ = 3Cd+2 + 4H2O + SO4-2 
-        log_k           22.560
+Cd3(OH)4SO4 323
+        Cd3(OH)4SO4 + 4 H+ = 3 Cd+2 + 4 H2O + SO4-2
+        log_k 22.56
 
-Cd3(OH)2(SO4)2      324
-        Cd3(OH)2(SO4)2 + 2H+ = 3Cd+2 + 2H2O + 2SO4-2 
-        log_k           6.710
+Cd3(OH)2(SO4)2 324
+        Cd3(OH)2(SO4)2 + 2 H+ = 3 Cd+2 + 2 H2O + 2 SO4-2
+        log_k 6.71
 
-Cd4(OH)6SO4         325
-        Cd4(OH)6SO4 + 6H+ = 4Cd+2 + 6H2O + SO4-2 
-        log_k           28.4
+Cd4(OH)6SO4 325
+        Cd4(OH)6SO4 + 6 H+ = 4 Cd+2 + 6 H2O + SO4-2
+        log_k 28.4
 
-Monteponite         326
-        CdO + 2H+ = Cd+2 + H2O 
-        log_k           13.770
-        delta_h -24.760 kcal
+Monteponite 326
+        CdO + 2 H+ = Cd+2 + H2O
+        log_k 13.77
+        delta_h -24.76 kcal
 
-Cd3(PO4)2           327
-        Cd3(PO4)2 = 3Cd+2 + 2PO4-3 
-        log_k           -32.6
+Cd3(PO4)2 327
+        Cd3(PO4)2 = 3 Cd+2 + 2 PO4-3
+        log_k -32.6
 
-CdSiO3              328
-        CdSiO3 + H2O + 2H+ = Cd+2 + H4SiO4 
-        log_k           9.06
+CdSiO3 328
+        CdSiO3 + H2O + 2 H+ = Cd+2 + H4SiO4
+        log_k 9.06
         delta_h -16.63 kcal
 
-CdSO4               329
-        CdSO4 = Cd+2 + SO4-2 
-        log_k           -0.1
+CdSO4 329
+        CdSO4 = Cd+2 + SO4-2
+        log_k -0.1
         delta_h -14.74 kcal
 
-CdSO4:H2O           330
-        CdSO4:H2O = Cd+2 + SO4-2 + H2O 
-        log_k           -1.657
-        delta_h -7.520 kcal
+CdSO4:H2O 330
+        CdSO4:H2O = Cd+2 + SO4-2 + H2O
+        log_k -1.657
+        delta_h -7.52 kcal
 
-CdSO4:2.7H2O        331
-        CdSO4:2.67H2O = Cd+2 + SO4-2 + 2.67H2O 
-        log_k           -1.873
+CdSO4:2.7H2O 331
+        CdSO4:2.67H2O = Cd+2 + SO4-2 + 2.67 H2O
+        log_k -1.873
         delta_h -4.3 kcal
 
-Greenockite         332
-        CdS + H+ = Cd+2 + HS- 
-        log_k           -15.930
-        delta_h 16.360 kcal
+Greenockite 332
+        CdS + H+ = Cd+2 + HS-
+        log_k -15.93
+        delta_h 16.36 kcal
 
-JarositeH           337
-        (H3O)Fe3(SO4)2(OH)6 + 5H+ = 3Fe+3 + 2SO4-2 + 7H2O 
-        log_k           -5.390
-        delta_h -55.150 kcal
+JarositeH 337
+        (H3O)Fe3(SO4)2(OH)6 + 5 H+ = 3 Fe+3 + 2 SO4-2 + 7 H2O
+        log_k -5.39
+        delta_h -55.15 kcal
 
-AlumK               338
-        KAl(SO4)2:12H2O = K+ + Al+3 + 2SO4-2 + 12H2O 
-        log_k           -5.170
-        delta_h 7.220 kcal
+AlumK 338
+        KAl(SO4)2:12H2O = K+ + Al+3 + 2 SO4-2 + 12 H2O
+        log_k -5.17
+        delta_h 7.22 kcal
 
-Melanterite         339
-        FeSO4:7H2O = Fe+2 + SO4-2 + 7H2O 
-        log_k           -2.209
+Melanterite 339
+        FeSO4:7H2O = Fe+2 + SO4-2 + 7 H2O
+        log_k -2.209
         delta_h 4.91 kcal
-        -analytical     1.447   -0.004153       0.0     0.0     -214949.0
+        -analytical 1.447 -0.004153 0 0 -214949
 
-Epsomite            340
-        MgSO4:7H2O = Mg+2 + SO4-2 + 7H2O 
-        log_k           -2.140
-        delta_h 2.820 kcal
+Epsomite 340
+        MgSO4:7H2O = Mg+2 + SO4-2 + 7 H2O
+        log_k -2.14
+        delta_h 2.82 kcal
 
-PbMetal             360
-        Pb = Pb+2 + 2e- 
-        log_k           4.270
+PbMetal 360
+        Pb = Pb+2 + 2 e-
+        log_k 4.27
         delta_h 0.4 kcal
 
-Pb(BO2)2            361
-        Pb(BO2)2 + 2H2O + 2H+ = Pb+2 + 2H3BO3 
-        log_k           7.610
+Pb(BO2)2 361
+        Pb(BO2)2 + 2 H2O + 2 H+ = Pb+2 + 2 H3BO3
+        log_k 7.61
         delta_h -5.8 kcal
 
-Cotunnite           362
-        PbCl2 = Pb+2 + 2Cl- 
-        log_k           -4.770
+Cotunnite 362
+        PbCl2 = Pb+2 + 2 Cl-
+        log_k -4.77
         delta_h 5.6 kcal
 
-Matlockite          363
-        PbClF = Pb+2 + Cl- + F- 
-        log_k           -9.430
-        delta_h 7.950 kcal
+Matlockite 363
+        PbClF = Pb+2 + Cl- + F-
+        log_k -9.43
+        delta_h 7.95 kcal
 
-Phosgenite          364
-        PbCl2:PbCO3 = 2Pb+2 + 2Cl- + CO3-2 
-        log_k           -19.810
+Phosgenite 364
+        PbCl2:PbCO3 = 2 Pb+2 + 2 Cl- + CO3-2
+        log_k -19.81
 
-Cerrusite           365
-        PbCO3 = Pb+2 + CO3-2 
-        log_k           -13.13
+Cerrusite 365
+        PbCO3 = Pb+2 + CO3-2
+        log_k -13.13
         delta_h 4.86 kcal
 
-PbF2                366
-        PbF2 = Pb+2 + 2F- 
-        log_k           -7.440
+PbF2 366
+        PbF2 = Pb+2 + 2 F-
+        log_k -7.44
         delta_h -0.7 kcal
 
-Massicot            367
-        PbO + 2H+ = Pb+2 + H2O 
-        log_k           12.910
-        delta_h -16.780 kcal
+Massicot 367
+        PbO + 2 H+ = Pb+2 + H2O
+        log_k 12.91
+        delta_h -16.78 kcal
 
-Litharge            368
-        PbO + 2H+ = Pb+2 + H2O 
-        log_k           12.720
-        delta_h -16.380 kcal
+Litharge 368
+        PbO + 2 H+ = Pb+2 + H2O
+        log_k 12.72
+        delta_h -16.38 kcal
 
-PbO:0.3H2O          369
-        PbO:0.33H2O + 2H+ = Pb+2 + 1.33H2O 
-        log_k           12.980
+PbO:0.3H2O 369
+        PbO:0.33H2O + 2 H+ = Pb+2 + 1.33 H2O
+        log_k 12.98
 
-Pb2OCO3             370
-        PbO:PbCO3 + 2H+ = 2Pb+2 + CO3-2 + H2O 
-        log_k           -0.5
-        delta_h -11.460 kcal
+Pb2OCO3 370
+        PbO:PbCO3 + 2 H+ = 2 Pb+2 + CO3-2 + H2O
+        log_k -0.5
+        delta_h -11.46 kcal
 
-Larnakite           371
-        PbO:PbSO4 + 2H+ = 2Pb+2 + SO4-2 + H2O 
-        log_k           -0.280
-        delta_h -6.440 kcal
+Larnakite 371
+        PbO:PbSO4 + 2 H+ = 2 Pb+2 + SO4-2 + H2O
+        log_k -0.28
+        delta_h -6.44 kcal
 
-Pb3O2SO4            372
-        PbSO4:2PbO + 4H+ = 3Pb+2 + SO4-2 + 2H2O 
-        log_k           10.4
-        delta_h -20.750 kcal
+Pb3O2SO4 372
+        PbSO4:2PbO + 4 H+ = 3 Pb+2 + SO4-2 + 2 H2O
+        log_k 10.4
+        delta_h -20.75 kcal
 
-Pb4O3SO4            373
-        PbSO4:3PbO + 6H+ = 4Pb+2 + SO4-2 + 3H2O 
-        log_k           22.1
-        delta_h -35.070 kcal
+Pb4O3SO4 373
+        PbSO4:3PbO + 6 H+ = 4 Pb+2 + SO4-2 + 3 H2O
+        log_k 22.1
+        delta_h -35.07 kcal
 
-PbHPO4              374
-        PbHPO4 = Pb+2 + HPO4-2 
-        log_k           -11.460
-        delta_h 7.040 kcal
+PbHPO4 374
+        PbHPO4 = Pb+2 + HPO4-2
+        log_k -11.46
+        delta_h 7.04 kcal
 
-Pb3(PO4)2           375
-        Pb3(PO4)2 + 2H+ = 3Pb+2 + 2HPO4-2 
-        log_k           -19.670
-        delta_h -1.670 kcal
+Pb3(PO4)2 375
+        Pb3(PO4)2 + 2 H+ = 3 Pb+2 + 2 HPO4-2
+        log_k -19.67
+        delta_h -1.67 kcal
 
-Clpyromorphite      376
-        Pb5(PO4)3Cl = 5Pb+2 + 3PO4-3 + Cl- 
-        log_k           -84.430
+Clpyromorphite 376
+        Pb5(PO4)3Cl = 5 Pb+2 + 3 PO4-3 + Cl-
+        log_k -84.43
 
-Hxypyromorphite     377
-        Pb5(PO4)3OH + H+ = 5Pb+2 + 3PO4-3 + H2O 
-        log_k           -62.790
+Hxypyromorphite 377
+        Pb5(PO4)3OH + H+ = 5 Pb+2 + 3 PO4-3 + H2O
+        log_k -62.79
 
-Pb3O2CO3            378
-        PbCO3:2PbO + 4H+ = 3Pb+2 + CO3-2 + 2H2O 
-        log_k           11.020
-        delta_h -26.430 kcal
+Pb3O2CO3 378
+        PbCO3:2PbO + 4 H+ = 3 Pb+2 + CO3-2 + 2 H2O
+        log_k 11.02
+        delta_h -26.43 kcal
 
-Plumbogummite       379
-        PbAl3(PO4)2(OH)5:H2O + 5H+ = Pb+2 + 3Al+3 + 2PO4-3 + 6H2O 
-        log_k           -32.790
+Plumbogummite 379
+        PbAl3(PO4)2(OH)5:H2O + 5 H+ = Pb+2 + 3 Al+3 + 2 PO4-3 + 6 H2O
+        log_k -32.79
 
-Hinsdalite          380
-        PbAl3PO4SO4(OH)6 + 6H+ = Pb+2 + 3Al+3 + PO4-3 + SO4-2 + 6H2O 
-        log_k           -2.5
+Hinsdalite 380
+        PbAl3PO4SO4(OH)6 + 6 H+ = Pb+2 + 3 Al+3 + PO4-3 + SO4-2 + 6 H2O
+        log_k -2.5
 
-Tsumebite           381
-        Pb2CuPO4(OH)3:3H2O + 3H+ = 2Pb+2 + Cu+2 + PO4-3 + 6H2O 
-        log_k           -9.790
+Tsumebite 381
+        Pb2CuPO4(OH)3:3H2O + 3 H+ = 2 Pb+2 + Cu+2 + PO4-3 + 6 H2O
+        log_k -9.79
 
-PbSiO3              382
-        PbSiO3 + H2O + 2H+ = Pb+2 + H4SiO4 
-        log_k           7.320
-        delta_h -9.260 kcal
+PbSiO3 382
+        PbSiO3 + H2O + 2 H+ = Pb+2 + H4SiO4
+        log_k 7.32
+        delta_h -9.26 kcal
 
-Pb2SiO4             383
-        Pb2SiO4 + 4H+ = 2Pb+2 + H4SiO4 
-        log_k           19.760
-        delta_h -26.0 kcal
+Pb2SiO4 383
+        Pb2SiO4 + 4 H+ = 2 Pb+2 + H4SiO4
+        log_k 19.76
+        delta_h -26 kcal
 
-Anglesite           384
-        PbSO4 = Pb+2 + SO4-2 
-        log_k           -7.79
+Anglesite 384
+        PbSO4 = Pb+2 + SO4-2
+        log_k -7.79
         delta_h 2.15 kcal
 
-Galena              385
-        PbS + H+ = Pb+2 + HS- 
-        log_k           -12.780
+Galena 385
+        PbS + H+ = Pb+2 + HS-
+        log_k -12.78
         delta_h 19.4 kcal
 
-Plattnerite         386
-        PbO2 + 4H+ + 2e- = Pb+2 + 2H2O 
-        log_k           49.3
-        delta_h -70.730 kcal
+Plattnerite 386
+        PbO2 + 4 H+ + 2 e- = Pb+2 + 2 H2O
+        log_k 49.3
+        delta_h -70.73 kcal
 
-Pb2O3               387
-        Pb2O3 + 6H+ + 2e- = 2Pb+2 + 3H2O 
-        log_k           61.040
+Pb2O3 387
+        Pb2O3 + 6 H+ + 2 e- = 2 Pb+2 + 3 H2O
+        log_k 61.04
 
-Minium              388
-        Pb3O4 + 8H+ + 2e- = 3Pb+2 + 4H2O 
-        log_k           73.690
-        delta_h -102.760 kcal
+Minium 388
+        Pb3O4 + 8 H+ + 2 e- = 3 Pb+2 + 4 H2O
+        log_k 73.69
+        delta_h -102.76 kcal
 
-Pb(OH)2             389
-        Pb(OH)2 + 2H+ = Pb+2 + 2H2O 
-        log_k           8.15
+Pb(OH)2 389
+        Pb(OH)2 + 2 H+ = Pb+2 + 2 H2O
+        log_k 8.15
         delta_h -13.99 kcal
 
-Laurionite          390
-        PbOHCl + H+ = Pb+2 + Cl- + H2O 
-        log_k           0.623
+Laurionite 390
+        PbOHCl + H+ = Pb+2 + Cl- + H2O
+        log_k 0.623
 
-Pb2(OH)3Cl          391
-        Pb2(OH)3Cl + 3H+ = 2Pb+2 + 3H2O + Cl- 
-        log_k           8.793
+Pb2(OH)3Cl 391
+        Pb2(OH)3Cl + 3 H+ = 2 Pb+2 + 3 H2O + Cl-
+        log_k 8.793
 
-Hydrocerrusite      392
-        Pb(OH)2:2PbCO3 + 2H+ = 3Pb+2 + 2CO3-2 + 2H2O 
-        log_k           -17.460
+Hydrocerrusite 392
+        Pb(OH)2:2PbCO3 + 2 H+ = 3 Pb+2 + 2 CO3-2 + 2 H2O
+        log_k -17.46
 
-Pb2O(OH)2           393
-        PbO:Pb(OH)2 + 4H+ = 2Pb+2 + 3H2O 
-        log_k           26.2
+Pb2O(OH)2 393
+        PbO:Pb(OH)2 + 4 H+ = 2 Pb+2 + 3 H2O
+        log_k 26.2
 
-Pb4(OH)6SO4         394
-        Pb4(OH)6SO4 + 6H+ = 4Pb+2 + SO4-2 + 6H2O 
-        log_k           21.1
+Pb4(OH)6SO4 394
+        Pb4(OH)6SO4 + 6 H+ = 4 Pb+2 + SO4-2 + 6 H2O
+        log_k 21.1
 
-SiO2(a)             395
-        SiO2 + 2H2O = H4SiO4 
-        log_k           -2.71
+SiO2(a) 395
+        SiO2 + 2 H2O = H4SiO4
+        log_k -2.71
         delta_h 3.34 kcal
-        -analytical     -0.26   0.0     -731.0  0.0     0.0
+        -analytical -0.26 0 -731 0 0
 
-FCO3Apatite         396
-        Ca9.316Na0.36Mg0.144(PO4)4.8(CO3)1.2F2.48 = 9.316Ca+2 + 0.36Na+ + 0.144Mg+2 + 4.8PO4-3 + 1.2CO3-2 + 2.48F-
-        log_k           -114.4
-        delta_h 39.390 kcal
+FCO3Apatite 396
+        Ca9.316Na0.36Mg0.144(PO4)4.8(CO3)1.2F2.48 = 9.316 Ca+2 + 0.36 Na+ + 0.144 Mg+2 + 4.8 PO4-3 + 1.2 CO3-2 + 2.48 F-
+        log_k -114.4
+        delta_h 39.39 kcal
 
-BaF2                398
-        BaF2 = Ba+2 + 2F- 
-        log_k           -5.760
-        delta_h 1.0 kcal
+BaF2 398
+        BaF2 = Ba+2 + 2 F-
+        log_k -5.76
+        delta_h 1 kcal
 
-SrF2                399
-        SrF2 = Sr+2 + 2F- 
-        log_k           -8.540
-        delta_h 1.250 kcal
+SrF2 399
+        SrF2 = Sr+2 + 2 F-
+        log_k -8.54
+        delta_h 1.25 kcal
 
-Dolomite            401
-        CaMg(CO3)2 = Ca+2 + Mg+2 + 2CO3-2 
-        log_k           -17.09
+Dolomite 401
+        CaMg(CO3)2 = Ca+2 + Mg+2 + 2 CO3-2
+        log_k -17.09
         delta_h -9.436 kcal
 
-Sulfur              402
-        S + 2e- = S-2 
-        log_k           -15.026
+Sulfur 402
+        S + 2 e- = S-2
+        log_k -15.026
         delta_h 7.9 kcal
 
-NiCO3               410
-        NiCO3 = Ni+2 + CO3-2 
-        log_k           -6.840
-        delta_h -9.940 kcal
+NiCO3 410
+        NiCO3 = Ni+2 + CO3-2
+        log_k -6.84
+        delta_h -9.94 kcal
 
-Ni(OH)2             411
-        Ni(OH)2 + 2H+ = Ni+2 + 2H2O 
-        log_k           10.8
-        delta_h 30.450 kcal
+Ni(OH)2 411
+        Ni(OH)2 + 2 H+ = Ni+2 + 2 H2O
+        log_k 10.8
+        delta_h 30.45 kcal
 
-Ni4(OH)6SO4         412
-        Ni4(OH)6SO4 + 6H+ = 4Ni+2 + SO4-2 + 6H2O 
-        log_k           32.0
+Ni4(OH)6SO4 412
+        Ni4(OH)6SO4 + 6 H+ = 4 Ni+2 + SO4-2 + 6 H2O
+        log_k 32
 
-Bunsenite           413
-        NiO + 2H+ = Ni+2 + H2O 
-        log_k           12.450
-        delta_h -23.920 kcal
+Bunsenite 413
+        NiO + 2 H+ = Ni+2 + H2O
+        log_k 12.45
+        delta_h -23.92 kcal
 
-Ni3(PO4)2           414
-        Ni3(PO4)2 = 3Ni+2 + 2PO4-3 
-        log_k           -31.3
+Ni3(PO4)2 414
+        Ni3(PO4)2 = 3 Ni+2 + 2 PO4-3
+        log_k -31.3
 
-Millerite           415
-        NiS + H+ = Ni+2 + HS- 
-        log_k           -8.042
+Millerite 415
+        NiS + H+ = Ni+2 + HS-
+        log_k -8.042
         delta_h 2.5 kcal
 
-Retgersite          416
-        NiSO4:6H2O = Ni+2 + SO4-2 + 6H2O 
-        log_k           -2.040
+Retgersite 416
+        NiSO4:6H2O = Ni+2 + SO4-2 + 6 H2O
+        log_k -2.04
         delta_h 1.1 kcal
 
-Morenosite          417
-        NiSO4:7H2O = Ni+2 + SO4-2 + 7H2O 
-        log_k           -2.360
-        delta_h 2.940 kcal
+Morenosite 417
+        NiSO4:7H2O = Ni+2 + SO4-2 + 7 H2O
+        log_k -2.36
+        delta_h 2.94 kcal
 
-Ni2SiO4             418
-        Ni2SiO4 + 4H+ = 2Ni+2 + H4SiO4 
-        log_k           14.540
-        delta_h -33.360 kcal
+Ni2SiO4 418
+        Ni2SiO4 + 4 H+ = 2 Ni+2 + H4SiO4
+        log_k 14.54
+        delta_h -33.36 kcal
 
-Fe3(OH)8            419
-        Fe3(OH)8 + 8H+ = 2Fe+3 + Fe+2 + 8H2O 
-        log_k           20.222
+Fe3(OH)8 419
+        Fe3(OH)8 + 8 H+ = 2 Fe+3 + Fe+2 + 8 H2O
+        log_k 20.222
 
-Dioptase            420
-        CuSiO3:H2O + 2H+ = Cu+2 + H4SiO4 
-        log_k           6.5
-        delta_h -8.960 kcal
+Dioptase 420
+        CuSiO3:H2O + 2 H+ = Cu+2 + H4SiO4
+        log_k 6.5
+        delta_h -8.96 kcal
 
-AgMetal             437
-        Ag = Ag+ + e- 
-        log_k           -13.510
+AgMetal 437
+        Ag = Ag+ + e-
+        log_k -13.51
         delta_h 25.234 kcal
 
-Bromyrite           438
-        AgBr = Ag+ + Br- 
-        log_k           -12.270
-        delta_h 20.170 kcal
+Bromyrite 438
+        AgBr = Ag+ + Br-
+        log_k -12.27
+        delta_h 20.17 kcal
 
-Cerargyrite         439
-        AgCl = Ag+ + Cl- 
-        log_k           -9.750
+Cerargyrite 439
+        AgCl = Ag+ + Cl-
+        log_k -9.75
         delta_h 15.652 kcal
 
-Ag2CO3              440
-        Ag2CO3 = 2Ag+ + CO3-2 
-        log_k           -11.070
-        delta_h 9.530 kcal
+Ag2CO3 440
+        Ag2CO3 = 2 Ag+ + CO3-2
+        log_k -11.07
+        delta_h 9.53 kcal
 
-AgF:4H2O            441
-        AgF:4H2O = Ag+ + F- + 4H2O 
-        log_k           0.550
-        delta_h 4.270 kcal
+AgF:4H2O 441
+        AgF:4H2O = Ag+ + F- + 4 H2O
+        log_k 0.55
+        delta_h 4.27 kcal
 
-Iodyrite            442
-        AgI = Ag+ + I- 
-        log_k           -16.070
-        delta_h 26.820 kcal
+Iodyrite 442
+        AgI = Ag+ + I-
+        log_k -16.07
+        delta_h 26.82 kcal
 
-Ag2O                443
-        Ag2O + 2H+ = 2Ag+ + H2O 
-        log_k           12.580
-        delta_h -10.430 kcal
+Ag2O 443
+        Ag2O + 2 H+ = 2 Ag+ + H2O
+        log_k 12.58
+        delta_h -10.43 kcal
 
-Ag3PO4              444
-        Ag3PO4 = 3Ag+ + PO4-3 
-        log_k           -17.550
+Ag3PO4 444
+        Ag3PO4 = 3 Ag+ + PO4-3
+        log_k -17.55
 
-Acanthite           445
-        Ag2S + H+ = 2Ag+ + HS- 
-        log_k           -36.050
+Acanthite 445
+        Ag2S + H+ = 2 Ag+ + HS-
+        log_k -36.05
         delta_h 53.3 kcal
 
-Ag2SO4              446
-        Ag2SO4 = 2Ag+ + SO4-2 
-        log_k           -4.920
-        delta_h 4.250 kcal
+Ag2SO4 446
+        Ag2SO4 = 2 Ag+ + SO4-2
+        log_k -4.92
+        delta_h 4.25 kcal
 
-CuBr                459
-        CuBr = Cu+ + Br- 
-        log_k           -8.210
-        delta_h 13.080 kcal
+CuBr 459
+        CuBr = Cu+ + Br-
+        log_k -8.21
+        delta_h 13.08 kcal
 
-CuI                 460
-        CuI = Cu+ + I- 
-        log_k           -11.890
-        delta_h 20.140 kcal
+CuI 460
+        CuI = Cu+ + I-
+        log_k -11.89
+        delta_h 20.14 kcal
 
-ZnBr2:2H2O          461
-        ZnBr2:2H2O = Zn+2 + 2Br- + 2H2O 
-        log_k           5.210
-        delta_h -7.510 kcal
+ZnBr2:2H2O 461
+        ZnBr2:2H2O = Zn+2 + 2 Br- + 2 H2O
+        log_k 5.21
+        delta_h -7.51 kcal
 
-ZnI2                462
-        ZnI2 = Zn+2 + 2I- 
-        log_k           7.230
-        delta_h -13.440 kcal
+ZnI2 462
+        ZnI2 = Zn+2 + 2 I-
+        log_k 7.23
+        delta_h -13.44 kcal
 
-CdBr2:4H2O          463
-        CdBr2:4H2O = Cd+2 + 2Br- + 4H2O 
-        log_k           -2.420
-        delta_h 7.230 kcal
+CdBr2:4H2O 463
+        CdBr2:4H2O = Cd+2 + 2 Br- + 4 H2O
+        log_k -2.42
+        delta_h 7.23 kcal
 
-CdI2                464
-        CdI2 = Cd+2 + 2I- 
-        log_k           -3.610
-        delta_h 4.080 kcal
+CdI2 464
+        CdI2 = Cd+2 + 2 I-
+        log_k -3.61
+        delta_h 4.08 kcal
 
-PbBr2               465
-        PbBr2 = Pb+2 + 2Br- 
-        log_k           -5.180
+PbBr2 465
+        PbBr2 = Pb+2 + 2 Br-
+        log_k -5.18
         delta_h 8.1 kcal
 
-PbBrF               466
-        PbBrF = Pb+2 + Br- + F- 
-        log_k           -8.490
+PbBrF 466
+        PbBrF = Pb+2 + Br- + F-
+        log_k -8.49
 
-PbI2                467
-        PbI2 = Pb+2 + 2I- 
-        log_k           -8.070
-        delta_h 15.160 kcal
+PbI2 467
+        PbI2 = Pb+2 + 2 I-
+        log_k -8.07
+        delta_h 15.16 kcal
 
-Jurbanite           471
-        AlOHSO4 + H+ = Al+3 + SO4-2 + H2O 
-        log_k           -3.230
+Jurbanite 471
+        AlOHSO4 + H+ = Al+3 + SO4-2 + H2O
+        log_k -3.23
 
-Basaluminite		472
-        Al4(OH)10SO4 + 10H+ = 4Al+3 + SO4-2 + 10H2O 
-        log_k           22.7
+Basaluminite 472
+        Al4(OH)10SO4 + 10 H+ = 4 Al+3 + SO4-2 + 10 H2O
+        log_k 22.7
 
-As_native		557
-        As + 3H2O = H3AsO3 + 3H+ + 3e- 
-	log_k		-12.532
-	delta_h		115.131 kJ
+As_native 557
+        As + 3 H2O = H3AsO3 + 3 H+ + 3 e-
+	log_k -12.532
+	delta_h 115.131 kJ
 
-As2O5(cr)             488
-        As2O5 + 3H2O = 2H3AsO4 
-        log_k           8.228
-        delta_h 	-31.619 kJ
+As2O5(cr) 488
+        As2O5 + 3 H2O = 2 H3AsO4
+        log_k 8.228
+        delta_h -31.619 kJ
 
-AlAsO4:2H2O         489
-        AlAsO4:2H2O = Al+3 + AsO4-3 + 2H2O 
-        log_k           -15.837
+AlAsO4:2H2O 489
+        AlAsO4:2H2O = Al+3 + AsO4-3 + 2 H2O
+        log_k -15.837
 
-Ca3(AsO4)2:4w       490
-        Ca3(AsO4)2:4H2O = 3Ca+2 + 2AsO4-3 + 4H2O 
-        log_k           -18.905
+Ca3(AsO4)2:4w 490
+        Ca3(AsO4)2:4H2O = 3 Ca+2 + 2 AsO4-3 + 4 H2O
+        log_k -18.905
 
-Cu3(AsO4)2:6w       491
-        Cu3(AsO4)2:6H2O = 3Cu+2 + 2AsO4-3 + 6H2O 
-        log_k           -35.123
+Cu3(AsO4)2:6w 491
+        Cu3(AsO4)2:6H2O = 3 Cu+2 + 2 AsO4-3 + 6 H2O
+        log_k -35.123
 
-Scorodite           492
-        FeAsO4:2H2O = Fe+3 + AsO4-3 + 2H2O 
-        log_k           -20.249
+Scorodite 492
+        FeAsO4:2H2O = Fe+3 + AsO4-3 + 2 H2O
+        log_k -20.249
 
-Mn3(AsO4)2:8H2O      493
-        Mn3(AsO4)2:8H2O = 3Mn+2 + 2AsO4-3 + 8H2O 
-        log_k           -28.707
+Mn3(AsO4)2:8H2O 493
+        Mn3(AsO4)2:8H2O = 3 Mn+2 + 2 AsO4-3 + 8 H2O
+        log_k -28.707
 
-Ni3(AsO4)2:8H2O     494
-        Ni3(AsO4)2:8H2O = 3Ni+2 + 2AsO4-3 + 8H2O 
-        log_k           -25.511
+Ni3(AsO4)2:8H2O 494
+        Ni3(AsO4)2:8H2O = 3 Ni+2 + 2 AsO4-3 + 8 H2O
+        log_k -25.511
 
-Pb3(AsO4)2          495
-        Pb3(AsO4)2 = 3Pb+2 + 2AsO4-3 
-        log_k           -35.403
+Pb3(AsO4)2 495
+        Pb3(AsO4)2 = 3 Pb+2 + 2 AsO4-3
+        log_k -35.403
 
-Zn3(AsO4)2:2.5w     496
-        Zn3(AsO4)2:2.5H2O = 3Zn+2 + 2AsO4-3 + 2.5H2O 
-        log_k           -27.546
+Zn3(AsO4)2:2.5w 496
+        Zn3(AsO4)2:2.5H2O = 3 Zn+2 + 2 AsO4-3 + 2.5 H2O
+        log_k -27.546
 
-Arsenolite          497
-#        As4O6 + 6H2O = 4H3AsO3 
+Arsenolite 497
+#        As4O6 + 6H2O = 4H3AsO3
 #        log_k           -2.801
 #        delta_h 14.330 kcal
-	As2O3 + 3H2O = 2H3AsO3	
-	log_k	-1.38	
-	delta_h	30.041 kJ
+	As2O3 + 3 H2O = 2 H3AsO3	
+	log_k -1.38
+	delta_h 30.041 kJ
 
-Claudetite          498
-#        As4O6 + 6H2O = 4H3AsO3 
+Claudetite 498
+#        As4O6 + 6H2O = 4H3AsO3
 #        log_k           -3.065
 #        delta_h 13.290 kcal
-	As2O3 + 3H2O = 2H3AsO3
-	log_k	-1.34	
-	delta_h	28.443 kJ
+	As2O3 + 3 H2O = 2 H3AsO3
+	log_k -1.34
+	delta_h 28.443 kJ
 
-AsI3                499
-        AsI3 + 3H2O = H3AsO3 + 3I- + 3H+ 
-        log_k           4.155
+AsI3 499
+        AsI3 + 3 H2O = H3AsO3 + 3 I- + 3 H+
+        log_k 4.155
         delta_h 1.875 kcal
 
-Orpiment            500
-        As2S3 + 6H2O = 2H3AsO3 + 3HS- + 3H+ 
+Orpiment 500
+        As2S3 + 6 H2O = 2 H3AsO3 + 3 HS- + 3 H+
 #        log_k           -60.971
 #        delta_h 82.890 kcal
-	log_k	-46.3	
-	delta_h	263.1 kJ
+	log_k -46.3
+	delta_h 263.1 kJ
 
-As2S3(am)		132
-        As2S3 + 6H2O = 2H3AsO3 + 3HS- + 3H+ 
-	log_k	-44.9
-	delta_h	244.2 kJ
+As2S3(am) 132
+        As2S3 + 6 H2O = 2 H3AsO3 + 3 HS- + 3 H+
+	log_k -44.9
+	delta_h 244.2 kJ
 
-Realgar             501
-        AsS + 3H2O = H3AsO3 + HS- + 2H+ + e- 
+Realgar 501
+        AsS + 3 H2O = H3AsO3 + HS- + 2 H+ + e-
 #        log_k           -19.747
 #        delta_h 30.545 kcal
-	log_k	-19.944	
-	delta_h	129.2625 kJ
+	log_k -19.944
+	delta_h 129.2625 kJ
 
-BlaubleiI           533
-        Cu0.9Cu0.2S + H+ = 0.9Cu+2 + 0.2Cu+ + HS- 
-        log_k           -24.162
+BlaubleiI 533
+        Cu0.9Cu0.2S + H+ = 0.9 Cu+2 + 0.2 Cu+ + HS-
+        log_k -24.162
 
-BlaubleiII          534
-        Cu0.6Cu0.8S + H+ = 0.6Cu+2 + 0.8Cu+ + HS- 
-        log_k           -27.279
+BlaubleiII 534
+        Cu0.6Cu0.8S + H+ = 0.6 Cu+2 + 0.8 Cu+ + HS-
+        log_k -27.279
 
-Anilite             535
-        Cu0.25Cu1.5S + H+ = 0.25Cu+2 + 1.5Cu+ + HS- 
-        log_k           -31.878
+Anilite 535
+        Cu0.25Cu1.5S + H+ = 0.25 Cu+2 + 1.5 Cu+ + HS-
+        log_k -31.878
         delta_h 43.535 kcal
 
-Djurleite           536
-        Cu0.066Cu1.868S + H+ = 0.066Cu+2 + 1.868Cu+ + HS- 
-        log_k           -33.920
+Djurleite 536
+        Cu0.066Cu1.868S + H+ = 0.066 Cu+2 + 1.868 Cu+ + HS-
+        log_k -33.92
         delta_h 47.881 kcal
 
-Portlandite         539
-        Ca(OH)2 + 2H+ = Ca+2 + 2H2O 
-        log_k           22.8
-        delta_h -31.0 kcal
+Portlandite 539
+        Ca(OH)2 + 2 H+ = Ca+2 + 2 H2O
+        log_k 22.8
+        delta_h -31 kcal
 
-Ba3(AsO4)2          541
-        Ba3(AsO4)2 = 3Ba+2 + 2AsO4-3 
-        log_k           -50.110
+Ba3(AsO4)2 541
+        Ba3(AsO4)2 = 3 Ba+2 + 2 AsO4-3
+        log_k -50.11
         delta_h 9.5 kcal
 
-Se(s)               550
-        Se + H+ + 2e- = HSe- 
-        log_k           -17.322
+Se(s) 550
+        Se + H+ + 2 e- = HSe-
+        log_k -17.322
 
 #SemetalSe4          551
-#       Se + 3H2O = SeO3-2 + 6H+ + 4e- 
+#       Se + 3H2O = SeO3-2 + 6H+ + 4e-
 #       log_k           -59.836
 
-FeSe2               552
-        FeSe2 + 2H+ + 2e- = Fe+2 + 2HSe- 
-        log_k           -18.580
+FeSe2 552
+        FeSe2 + 2 H+ + 2 e- = Fe+2 + 2 HSe-
+        log_k -18.58
 
-SeO2                553
-        SeO2 + H2O = SeO3-2 + 2H+ 
-        log_k           -8.380
+SeO2 553
+        SeO2 + H2O = SeO3-2 + 2 H+
+        log_k -8.38
 
-CaSeO3              554
-        CaSeO3 = Ca+2 + SeO3-2 
-        log_k           -5.6
+CaSeO3 554
+        CaSeO3 = Ca+2 + SeO3-2
+        log_k -5.6
 
-BaSeO3              555
-        BaSeO3 = Ba+2 + SeO3-2 
-        log_k           -6.390
+BaSeO3 555
+        BaSeO3 = Ba+2 + SeO3-2
+        log_k -6.39
 
-Fe2(SeO3)3          556
-        Fe2(SeO3)3 = 2Fe+3 + 3SeO3-2 
-        log_k           -35.430
+Fe2(SeO3)3 556
+        Fe2(SeO3)3 = 2 Fe+3 + 3 SeO3-2
+        log_k -35.43
 
-Rhodochrosite       564
-        MnCO3 = Mn+2 + CO3-2 
-        log_k           -11.13
+Rhodochrosite 564
+        MnCO3 = Mn+2 + CO3-2
+        log_k -11.13
         delta_h -1.43 kcal
 
-Na4UO2(CO3)3        571
-        Na4UO2(CO3)3 = 4Na+ + UO2+2 + 3CO3-2 
-        log_k           -16.290
+Na4UO2(CO3)3 571
+        Na4UO2(CO3)3 = 4 Na+ + UO2+2 + 3 CO3-2
+        log_k -16.29
 
-Uraninite(c)        573
-        UO2 + 4H+ = U+4 + 2H2O 
-        log_k           -4.8
-        delta_h -18.610 kcal
+Uraninite(c) 573
+        UO2 + 4 H+ = U+4 + 2 H2O
+        log_k -4.8
+        delta_h -18.61 kcal
 
-UO2(a)              574
-        UO2 + 4H+ = U+4 + 2H2O 
-        log_k           0.1
+UO2(a) 574
+        UO2 + 4 H+ = U+4 + 2 H2O
+        log_k 0.1
 
-U4O9(c)             575
-        U4O9 + 18H+ + 2e- = 4U+4 + 9H2O 
-        log_k           -3.384
+U4O9(c) 575
+        U4O9 + 18 H+ + 2 e- = 4 U+4 + 9 H2O
+        log_k -3.384
         delta_h -101.235 kcal
 
-U3O8(c)             576
-        U3O8 + 16H+ + 4e- = 3U+4 + 8H2O 
-        log_k           20.530
-        delta_h -116.0 kcal
+U3O8(c) 576
+        U3O8 + 16 H+ + 4 e- = 3 U+4 + 8 H2O
+        log_k 20.53
+        delta_h -116 kcal
 
-Coffinite           577
-        USiO4 + 4H+ = U+4 + H4SiO4 
-        log_k           -7.670
+Coffinite 577
+        USiO4 + 4 H+ = U+4 + H4SiO4
+        log_k -7.67
         delta_h -11.6 kcal
 
-UF4(c)              584
-        UF4 = U+4 + 4F- 
-        log_k           -18.606
+UF4(c) 584
+        UF4 = U+4 + 4 F-
+        log_k -18.606
         delta_h -18.9 kcal
 
-UF4:2.5H2O          585
-        UF4:2.5H2O = U+4 + 4F- + 2.5H2O 
-        log_k           -27.570
+UF4:2.5H2O 585
+        UF4:2.5H2O = U+4 + 4 F- + 2.5 H2O
+        log_k -27.57
         delta_h -0.588 kcal
 
-U(OH)2SO4           591
-        U(OH)2SO4 + 2H+ = U+4 + SO4-2 + 2H2O 
-        log_k           -3.2
+U(OH)2SO4 591
+        U(OH)2SO4 + 2 H+ = U+4 + SO4-2 + 2 H2O
+        log_k -3.2
 
-UO2HPO4:4H2O        592
-        UO2HPO4:4H2O = UO2+2 + HPO4-2 + 4H2O 
-        log_k           -11.850
+UO2HPO4:4H2O 592
+        UO2HPO4:4H2O = UO2+2 + HPO4-2 + 4 H2O
+        log_k -11.85
 
-U(HPO4)2:4H2O       593
-        U(HPO4)2:4H2O = U+4 + 2PO4-3 + 2H+ + 4H2O 
-        log_k           -55.3
-        delta_h 3.840 kcal
+U(HPO4)2:4H2O 593
+        U(HPO4)2:4H2O = U+4 + 2 PO4-3 + 2 H+ + 4 H2O
+        log_k -55.3
+        delta_h 3.84 kcal
 
-Ningyoite           594
-        CaU(PO4)2:2H2O = U+4 + Ca+2 + 2PO4-3 + 2H2O 
-        log_k           -53.906
-        delta_h -2.270 kcal
+Ningyoite 594
+        CaU(PO4)2:2H2O = U+4 + Ca+2 + 2 PO4-3 + 2 H2O
+        log_k -53.906
+        delta_h -2.27 kcal
 
-UO3(gamma)              599
-        UO3 + 2H+ = UO2+2 + H2O 
-        log_k           7.719
+UO3(gamma) 599
+        UO3 + 2 H+ = UO2+2 + H2O
+        log_k 7.719
         delta_h -19.315 kcal
 
-Gummite             600
-        UO3 + 2H+ = UO2+2 + H2O 
-        log_k           10.403
+Gummite 600
+        UO3 + 2 H+ = UO2+2 + H2O
+        log_k 10.403
         delta_h -23.015 kcal
 
-B-UO2(OH)2          601
-        UO2(OH)2 + 2H+ = UO2+2 + 2H2O 
-        log_k           5.544
-        delta_h -13.730 kcal
+B-UO2(OH)2 601
+        UO2(OH)2 + 2 H+ = UO2+2 + 2 H2O
+        log_k 5.544
+        delta_h -13.73 kcal
 
-Schoepite           602
-        UO2(OH)2:H2O + 2H+ = UO2+2 + 3H2O 
-        log_k           5.404
+Schoepite 602
+        UO2(OH)2:H2O + 2 H+ = UO2+2 + 3 H2O
+        log_k 5.404
         delta_h -12.045 kcal
 
-Rutherfordine       606
-        UO2CO3 = UO2+2 + CO3-2 
-        log_k           -14.450
-        delta_h -1.440 kcal
+Rutherfordine 606
+        UO2CO3 = UO2+2 + CO3-2
+        log_k -14.45
+        delta_h -1.44 kcal
 
-(UO2)3(PO4)2:4w     619
-        (UO2)3(PO4)2:4H2O = 3UO2+2 + 2PO4-3 + 4H2O 
-        log_k           -37.4
+(UO2)3(PO4)2:4w 619
+        (UO2)3(PO4)2:4H2O = 3 UO2+2 + 2 PO4-3 + 4 H2O
+        log_k -37.4
         delta_h 41.5 kcal
 
-H-Autunite          620
-        H2(UO2)2(PO4)2 = 2H+ + 2UO2+2 + 2PO4-3 
-        log_k           -47.931
+H-Autunite 620
+        H2(UO2)2(PO4)2 = 2 H+ + 2 UO2+2 + 2 PO4-3
+        log_k -47.931
         delta_h -3.6 kcal
 
-Na-Autunite         621
-        Na2(UO2)2(PO4)2 = 2Na+ + 2UO2+2 + 2PO4-3 
-        log_k           -47.409
-        delta_h -0.460 kcal
+Na-Autunite 621
+        Na2(UO2)2(PO4)2 = 2 Na+ + 2 UO2+2 + 2 PO4-3
+        log_k -47.409
+        delta_h -0.46 kcal
 
-K-Autunite          622
-        K2(UO2)2(PO4)2 = 2K+ + 2UO2+2 + 2PO4-3 
-        log_k           -48.244
-        delta_h 5.860 kcal
+K-Autunite 622
+        K2(UO2)2(PO4)2 = 2 K+ + 2 UO2+2 + 2 PO4-3
+        log_k -48.244
+        delta_h 5.86 kcal
 
-Uramphite           623
-        (NH4)2(UO2)2(PO4)2 = 2NH4+ + 2UO2+2 + 2PO4-3 
-        log_k           -51.749
+Uramphite 623
+        (NH4)2(UO2)2(PO4)2 = 2 NH4+ + 2 UO2+2 + 2 PO4-3
+        log_k -51.749
         delta_h 9.7 kcal
 
-Saleeite            624
-        Mg(UO2)2(PO4)2 = Mg+2 + 2UO2+2 + 2PO4-3 
-        log_k           -43.646
-        delta_h -20.180 kcal
+Saleeite 624
+        Mg(UO2)2(PO4)2 = Mg+2 + 2 UO2+2 + 2 PO4-3
+        log_k -43.646
+        delta_h -20.18 kcal
 
-Autunite            625
-        Ca(UO2)2(PO4)2 = Ca+2 + 2UO2+2 + 2PO4-3 
-        log_k           -43.927
-        delta_h -14.340 kcal
+Autunite 625
+        Ca(UO2)2(PO4)2 = Ca+2 + 2 UO2+2 + 2 PO4-3
+        log_k -43.927
+        delta_h -14.34 kcal
 
-Sr-Autunite         626
-        Sr(UO2)2(PO4)2 = Sr+2 + 2UO2+2 + 2PO4-3 
-        log_k           -44.457
-        delta_h -13.050 kcal
+Sr-Autunite 626
+        Sr(UO2)2(PO4)2 = Sr+2 + 2 UO2+2 + 2 PO4-3
+        log_k -44.457
+        delta_h -13.05 kcal
 
-Uranocircite        627
-        Ba(UO2)2(PO4)2 = Ba+2 + 2UO2+2 + 2PO4-3 
-        log_k           -44.631
+Uranocircite 627
+        Ba(UO2)2(PO4)2 = Ba+2 + 2 UO2+2 + 2 PO4-3
+        log_k -44.631
         delta_h -10.1 kcal
 
-Bassetite           628
-        Fe(UO2)2(PO4)2 = Fe+2 + 2UO2+2 + 2PO4-3 
-        log_k           -44.485
+Bassetite 628
+        Fe(UO2)2(PO4)2 = Fe+2 + 2 UO2+2 + 2 PO4-3
+        log_k -44.485
         delta_h -19.9 kcal
 
-Torbernite          629
-        Cu(UO2)2(PO4)2 = Cu+2 + 2UO2+2 + 2PO4-3 
-        log_k           -45.279
+Torbernite 629
+        Cu(UO2)2(PO4)2 = Cu+2 + 2 UO2+2 + 2 PO4-3
+        log_k -45.279
         delta_h -15.9 kcal
 
-Przhevalskite       630
-        Pb(UO2)2(PO4)2 = Pb+2 + 2UO2+2 + 2PO4-3 
-        log_k           -44.365
-        delta_h -11.0 kcal
+Przhevalskite 630
+        Pb(UO2)2(PO4)2 = Pb+2 + 2 UO2+2 + 2 PO4-3
+        log_k -44.365
+        delta_h -11 kcal
 
-Uranophane          632
-        Ca(UO2)2(SiO3OH)2 + 6H+ = Ca+2 + 2UO2+2 + 2H4SiO4 
-        log_k           17.489
+Uranophane 632
+        Ca(UO2)2(SiO3OH)2 + 6 H+ = Ca+2 + 2 UO2+2 + 2 H4SiO4
+        log_k 17.489
 
-CO2(g)    
-        CO2 = CO2                                                                   
-        log_k           -1.468
+CO2(g)
+        CO2 = CO2
+        log_k -1.468
         delta_h -4.776 kcal
-        -analytical     108.3865      0.01985076   -6919.53      -40.45154      669365.0
+        -analytical 108.3865 0.01985076 -6919.53 -40.45154 669365
 
 O2(g)
-        O2 = O2                                                                  
+        O2 = O2
 #        log_k           -2.960
 #        delta_h -1.844 kcal
 	 # log K from llnl.dat  Aug 23, 2005
-        log_k           -2.8983
-        -analytic -7.5001e+000 7.8981e-003 0.0000e+000 0.0000e+000 2.0027e+005
+        log_k -2.8983
+        -analytic -7.5001e+0 7.8981e-3 0e+0 0e+0 2.0027e+5
 
 H2(g)
-        H2 = H2                                                                  
-        log_k           -3.150
+        H2 = H2
+        log_k -3.15
         delta_h -1.759 kcal
 
 N2(g)
-        N2 = N2                                                                  
-        log_k           -3.260
+        N2 = N2
+        log_k -3.26
         delta_h -1.358 kcal
 
 H2S(g)
-        H2S = H2S                                                                  
-        log_k           -0.997
-        delta_h -4.570 kcal
+        H2S = H2S
+        log_k -0.997
+        delta_h -4.57 kcal
 
 CH4(g)
-        CH4 = CH4                                                                
-        log_k           -2.860
+        CH4 = CH4
+        log_k -2.86
         delta_h -3.373 kcal
 
 NH3(g)
-        NH3 = NH3                                                                
-        log_k           1.770
-        delta_h -8.170 kcal
+        NH3 = NH3
+        log_k 1.77
+        delta_h -8.17 kcal
 
 EXCHANGE_MASTER_SPECIES
-        X       X-      
+        X X-
 
 EXCHANGE_SPECIES
         X- = X-
-        log_k           0.0
+        log_k 0
 
         Na+ + X- = NaX
-        log_k           0.0
+        log_k 0
 
         K+ + X- = KX
-        log_k           0.7
+        log_k 0.7
 
         Li+ + X- = LiX
-        log_k           -0.08
+        log_k -0.08
 
         H+ + X- = HX
-        log_k           1.0
+        log_k 1
 
         NH4+ + X- = NH4X
-        log_k           0.6
+        log_k 0.6
 
-        Ca+2 + 2X- = CaX2
-        log_k           0.8
+        Ca+2 + 2 X- = CaX2
+        log_k 0.8
 
-        Mg+2 + 2X- = MgX2
-        log_k           0.6
+        Mg+2 + 2 X- = MgX2
+        log_k 0.6
 
-        Sr+2 + 2X- = SrX2
-        log_k           0.91
+        Sr+2 + 2 X- = SrX2
+        log_k 0.91
 
-        Ba+2 + 2X- = BaX2
-        log_k           0.91
+        Ba+2 + 2 X- = BaX2
+        log_k 0.91
 
-        Mn+2 + 2X- = MnX2
-        log_k           0.52
+        Mn+2 + 2 X- = MnX2
+        log_k 0.52
 
-        Fe+2 + 2X- = FeX2
-        log_k           0.44
+        Fe+2 + 2 X- = FeX2
+        log_k 0.44
 
-        Cu+2 + 2X- = CuX2
-        log_k           0.6
+        Cu+2 + 2 X- = CuX2
+        log_k 0.6
 
-        Zn+2 + 2X- = ZnX2
-        log_k           0.8
+        Zn+2 + 2 X- = ZnX2
+        log_k 0.8
 
-        Cd+2 + 2X- = CdX2
-        log_k           0.8
+        Cd+2 + 2 X- = CdX2
+        log_k 0.8
 
-        Pb+2 + 2X- = PbX2
-        log_k           1.05
+        Pb+2 + 2 X- = PbX2
+        log_k 1.05
 
-        Al+3 + 3X- = AlX3
-        log_k           0.67
+        Al+3 + 3 X- = AlX3
+        log_k 0.67
 
 SURFACE_MASTER_SPECIES
-        Hfo_s  Hfo_sOH
-        Hfo_w  Hfo_wOH
+        Hfo_s Hfo_sOH
+        Hfo_w Hfo_wOH
 SURFACE_SPECIES
-#   All surface data from 
+#   All surface data from
 #   Dzombak and Morel, 1990
 #
 #
 #   Acid-base data from table 5.7
 #
-#   strong binding site--Hfo_s, 
+#   strong binding site--Hfo_s,
 
         Hfo_sOH = Hfo_sOH
-        log_k  0.0
+        log_k 0
 
-        Hfo_sOH  + H+ = Hfo_sOH2+
-        log_k  7.29    # = pKa1,int
+        Hfo_sOH + H+ = Hfo_sOH2+
+        log_k 7.29 # = pKa1,int
 
         Hfo_sOH = Hfo_sO- + H+
-        log_k  -8.93   # = -pKa2,int
+        log_k -8.93 # = -pKa2,int
 
 #   weak binding site--Hfo_w
 
         Hfo_wOH = Hfo_wOH
-        log_k  0.0
+        log_k 0
 
-        Hfo_wOH  + H+ = Hfo_wOH2+
-        log_k  7.29    # = pKa1,int
+        Hfo_wOH + H+ = Hfo_wOH2+
+        log_k 7.29 # = pKa1,int
 
         Hfo_wOH = Hfo_wO- + H+
-        log_k  -8.93   # = -pKa2,int
+        log_k -8.93 # = -pKa2,int
 
 ###############################################
 #             CATIONS                         #
@@ -3552,64 +3556,64 @@ SURFACE_SPECIES
 #
 #   Calcium
         Hfo_sOH + Ca+2 = Hfo_sOHCa+2
-        log_k  4.97
+        log_k 4.97
 
         Hfo_wOH + Ca+2 = Hfo_wOCa+ + H+
         log_k -5.85
 #   Strontium
         Hfo_sOH + Sr+2 = Hfo_sOHSr+2
-        log_k  5.01
+        log_k 5.01
 
         Hfo_wOH + Sr+2 = Hfo_wOSr+ + H+
         log_k -6.58
 
-        Hfo_wOH + Sr+2 + H2O = Hfo_wOSrOH + 2H+
-        log_k -17.60
+        Hfo_wOH + Sr+2 + H2O = Hfo_wOSrOH + 2 H+
+        log_k -17.6
 #   Barium
         Hfo_sOH + Ba+2 = Hfo_sOHBa+2
-        log_k  5.46
+        log_k 5.46
 
         Hfo_wOH + Ba+2 = Hfo_wOBa+ + H+
-        log_k  -7.2                     # table 10.5
+        log_k -7.2 # table 10.5
 #
 #   Cations from table 10.2
 #
 #   Silver
         Hfo_sOH + Ag+ = Hfo_sOAg + H+
-        log_k  -1.72
+        log_k -1.72
 
         Hfo_wOH + Ag+ = Hfo_wOAg + H+
-        log_k  -5.3                     # table 10.5
+        log_k -5.3 # table 10.5
 #   Nickel
         Hfo_sOH + Ni+2 = Hfo_sONi+ + H+
-        log_k  0.37
+        log_k 0.37
 
         Hfo_wOH + Ni+2 = Hfo_wONi+ + H+
-        log_k  -2.5                     # table 10.5
+        log_k -2.5 # table 10.5
 #   Cadmium
         Hfo_sOH + Cd+2 = Hfo_sOCd+ + H+
-        log_k  0.47
+        log_k 0.47
 
         Hfo_wOH + Cd+2 = Hfo_wOCd+ + H+
-        log_k   -2.91
+        log_k -2.91
 #   Zinc
         Hfo_sOH + Zn+2 = Hfo_sOZn+ + H+
-        log_k  0.99
+        log_k 0.99
 
         Hfo_wOH + Zn+2 = Hfo_wOZn+ + H+
-        log_k   -1.99
+        log_k -1.99
 #   Copper
         Hfo_sOH + Cu+2 = Hfo_sOCu+ + H+
-        log_k  2.89
+        log_k 2.89
 
         Hfo_wOH + Cu+2 = Hfo_wOCu+ + H+
-        log_k  0.6                      # table 10.5
+        log_k 0.6 # table 10.5
 #   Lead
         Hfo_sOH + Pb+2 = Hfo_sOPb+ + H+
-        log_k  4.65
+        log_k 4.65
 
         Hfo_wOH + Pb+2 = Hfo_wOPb+ + H+
-        log_k  0.3                      # table 10.5
+        log_k 0.3 # table 10.5
 #
 #   Derived constants table 10.5
 #
@@ -3619,17 +3623,17 @@ SURFACE_SPECIES
 
 #   Manganese
         Hfo_sOH + Mn+2 = Hfo_sOMn+ + H+
-        log_k  -0.4                     # table 10.5
+        log_k -0.4 # table 10.5
 
         Hfo_wOH + Mn+2 = Hfo_wOMn+ + H+
-        log_k -3.5                      # table 10.5
+        log_k -3.5 # table 10.5
 
 #   Uranyl
         Hfo_sOH + UO2+2 = Hfo_sOUO2+ + H+
-        log_k  5.2                      # table 10.5
+        log_k 5.2 # table 10.5
 
         Hfo_wOH + UO2+2 = Hfo_wOUO2+ + H+
-        log_k  2.8                      # table 10.5
+        log_k 2.8 # table 10.5
 
 # Iron
 #        Hfo_sOH + Fe+2 = Hfo_sOFe+ + H+
@@ -3641,83 +3645,83 @@ SURFACE_SPECIES
 
 # Iron, strong site: Appelo, Van der Weiden, Tournassat & Charlet, subm.
          Hfo_sOH + Fe+2 = Hfo_sOFe+ + H+
-         log_k   -0.95
+         log_k -0.95
 # Iron, weak site: Liger et al., GCA 63, 2939, re-optimized for D&M
          Hfo_wOH + Fe+2 = Hfo_wOFe+ + H+
          log_k -2.98
 
-         Hfo_wOH + Fe+2 + H2O = Hfo_wOFeOH + 2H+
+         Hfo_wOH + Fe+2 + H2O = Hfo_wOFeOH + 2 H+
          log_k -11.55
 
 ###############################################
 #             ANIONS                          #
 ###############################################
 #
-#   Anions from table 10.6                    
+#   Anions from table 10.6
 #
 #   Phosphate
-        Hfo_wOH + PO4-3 + 3H+ = Hfo_wH2PO4 + H2O
-        log_k   31.29
+        Hfo_wOH + PO4-3 + 3 H+ = Hfo_wH2PO4 + H2O
+        log_k 31.29
 
-        Hfo_wOH + PO4-3 + 2H+ = Hfo_wHPO4- + H2O
-        log_k   25.39
+        Hfo_wOH + PO4-3 + 2 H+ = Hfo_wHPO4- + H2O
+        log_k 25.39
 
         Hfo_wOH + PO4-3 + H+ = Hfo_wPO4-2 + H2O
-        log_k   17.72
+        log_k 17.72
 #   Arsenate
-        Hfo_wOH + AsO4-3 + 3H+ = Hfo_wH2AsO4 + H2O
-        log_k   29.31
+        Hfo_wOH + AsO4-3 + 3 H+ = Hfo_wH2AsO4 + H2O
+        log_k 29.31
 
-        Hfo_wOH + AsO4-3 + 2H+ = Hfo_wHAsO4- + H2O
-        log_k   23.51
+        Hfo_wOH + AsO4-3 + 2 H+ = Hfo_wHAsO4- + H2O
+        log_k 23.51
 
         Hfo_wOH + AsO4-3 = Hfo_wOHAsO4-3
-        log_k   10.58
+        log_k 10.58
 #
 #   Anions from table 10.7
 #
 #   Arsenite
         Hfo_wOH + H3AsO3 = Hfo_wH2AsO3 + H2O
-        log_k   5.41
+        log_k 5.41
 #   Borate
         Hfo_wOH + H3BO3 = Hfo_wH2BO3 + H2O
-        log_k   0.62
+        log_k 0.62
 #
 #   Anions from table 10.8
 #
 #   Sulfate
         Hfo_wOH + SO4-2 + H+ = Hfo_wSO4- + H2O
-        log_k   7.78
+        log_k 7.78
 
         Hfo_wOH + SO4-2 = Hfo_wOHSO4-2
-        log_k   0.79
+        log_k 0.79
 #   Selenate
         Hfo_wOH + SeO4-2 + H+ = Hfo_wSeO4- + H2O
-        log_k   7.73
+        log_k 7.73
 
         Hfo_wOH + SeO4-2 = Hfo_wOHSeO4-2
-        log_k   0.80
+        log_k 0.8
 #   Selenite
         Hfo_wOH + SeO3-2 + H+ = Hfo_wSeO3- + H2O
-        log_k   12.69
+        log_k 12.69
 
         Hfo_wOH + SeO3-2 = Hfo_wOHSeO3-2
-        log_k   5.17
+        log_k 5.17
 #
 #   Derived constants table 10.10
 #
         Hfo_wOH + F- + H+ = Hfo_wF + H2O
-        log_k   8.7
+        log_k 8.7
 
         Hfo_wOH + F- = Hfo_wOHF-
-        log_k   1.6
+        log_k 1.6
 #
 # Carbonate: Van Geen et al., 1994 reoptimized for HFO
 # 0.15 g HFO/L has 0.344 mM sites == 2 g of Van Geen's Goethite/L
 #
 #        Hfo_wOH + CO3-2 + H+ = Hfo_wCO3- + H2O
 #        log_k   12.56
-# 
+#
 #        Hfo_wOH + CO3-2 + 2H+= Hfo_wHCO3 + H2O
 #        log_k   20.62
 
@@ -3727,7 +3731,7 @@ RATES
 #K-feldspar
 ###########
 #
-# Sverdrup, H.U., 1990, The kinetics of base cation release due to 
+# Sverdrup, H.U., 1990, The kinetics of base cation release due to
 # chemical weathering: Lund University Press, Lund, 246 p.
 #
 # Example of KINETICS data block for K-feldspar rate:
@@ -3742,28 +3746,28 @@ K-feldspar
    1 rem specific rate from Sverdrup, 1990, in kmol/m2/s
    2 rem parm(1) = 10 * (A/V, 1/dm) (recalc's sp. rate to mol/kgw)
    3 rem parm(2) = corrects for field rate relative to lab rate
-   4 rem temp corr: from p. 162. E (kJ/mol) / R / 2.303 = H in H*(1/T-1/298)
-   
-   10    dif_temp = 1/TK - 1/298
-   20    pk_H = 12.5 + 3134 * dif_temp
-   30    pk_w = 15.3 + 1838 * dif_temp
-   40    pk_OH = 14.2 + 3134 * dif_temp
-   50    pk_CO2 = 14.6 + 1677 * dif_temp
+   4 rem temp corr: from p. 162 E (kJ/mol) / R / 2.303 = H in H*(1/T-1/298)
+
+   10 dif_temp = 1/TK - 1/298
+   20 pk_H = 12.5 + 3134 * dif_temp
+   30 pk_w = 15.3 + 1838 * dif_temp
+   40 pk_OH = 14.2 + 3134 * dif_temp
+   50 pk_CO2 = 14.6 + 1677 * dif_temp
    #60   pk_org = 13.9 + 1254 * dif_temp  # rate increase with DOC
-   70    rate = 10^-pk_H * ACT("H+")^0.5 + 10^-pk_w + 10^-pk_OH * ACT("OH-")^0.3
-   71    rate = rate + 10^-pk_CO2 * (10^SI("CO2(g)"))^0.6 
+   70 rate = 10^-pk_H * ACT("H+")^0.5 + 10^-pk_w + 10^-pk_OH * ACT("OH-")^0.3
+   71 rate = rate + 10^-pk_CO2 * (10^SI("CO2(g)"))^0.6
    #72   rate = rate + 10^-pk_org * TOT("Doc")^0.4
-   80    moles = parm(1) * parm(2) * rate * (1 - SR("K-feldspar")) * time
+   80 moles = parm(1) * parm(2) * rate * (1 - SR("K-feldspar")) * time
    81 rem decrease rate on precipitation
-   90    if SR("K-feldspar") > 1 then moles = moles * 0.1
-   100   save moles
+   90 if SR("K-feldspar") > 1 then moles = moles * 0.1
+   100 save moles
  -end
 
 ###########
 #Albite
 ###########
 #
-# Sverdrup, H.U., 1990, The kinetics of base cation release due to 
+# Sverdrup, H.U., 1990, The kinetics of base cation release due to
 # chemical weathering: Lund University Press, Lund, 246 p.
 #
 # Example of KINETICS data block for Albite rate:
@@ -3777,70 +3781,70 @@ Albite
    1 rem specific rate from Sverdrup, 1990, in kmol/m2/s
    2 rem parm(1) = 10 * (A/V, 1/dm) (recalc's sp. rate to mol/kgw)
    3 rem parm(2) = corrects for field rate relative to lab rate
-   4 rem temp corr: from p. 162. E (kJ/mol) / R / 2.303 = H in H*(1/T-1/298)
-   
-   10    dif_temp = 1/TK - 1/298
-   20    pk_H = 12.5 + 3359 * dif_temp
-   30    pk_w = 14.8 + 2648 * dif_temp
-   40    pk_OH = 13.7 + 3359 * dif_temp
+   4 rem temp corr: from p. 162 E (kJ/mol) / R / 2.303 = H in H*(1/T-1/298)
+
+   10 dif_temp = 1/TK - 1/298
+   20 pk_H = 12.5 + 3359 * dif_temp
+   30 pk_w = 14.8 + 2648 * dif_temp
+   40 pk_OH = 13.7 + 3359 * dif_temp
    #41 rem         ^12.9 in Sverdrup, but larger than for oligoclase...
-   50    pk_CO2 = 14.0 + 1677 * dif_temp
+   50 pk_CO2 = 14 + 1677 * dif_temp
    #60   pk_org = 12.5 + 1254 * dif_temp # ...rate increase for DOC
-   70    rate = 10^-pk_H * ACT("H+")^0.5 + 10^-pk_w + 10^-pk_OH * ACT("OH-")^0.3
-   71    rate = rate + 10^-pk_CO2 * (10^SI("CO2(g)"))^0.6 
+   70 rate = 10^-pk_H * ACT("H+")^0.5 + 10^-pk_w + 10^-pk_OH * ACT("OH-")^0.3
+   71 rate = rate + 10^-pk_CO2 * (10^SI("CO2(g)"))^0.6
    #72   rate = rate + 10^-pk_org * TOT("Doc")^0.4
-   80    moles = parm(1) * parm(2) * rate * (1 - SR("Albite")) * time
+   80 moles = parm(1) * parm(2) * rate * (1 - SR("Albite")) * time
    81 rem decrease rate on precipitation
-   90    if SR("Albite") > 1 then moles = moles * 0.1
-   100   save moles
+   90 if SR("Albite") > 1 then moles = moles * 0.1
+   100 save moles
  -end
 
 ########
 #Calcite
 ########
 #
-# Plummer, L.N., Wigley, T.M.L., and Parkhurst, D.L., 1978, 
+# Plummer, L.N., Wigley, T.M.L., and Parkhurst, D.L., 1978,
 # American Journal of Science, v. 278, p. 179-216.
 #
 # Example of KINETICS data block for calcite rate:
 #
 #       KINETICS 1
-#       Calcite 
+#       Calcite
 #               -tol    1e-8
 #               -m0     3.e-3
 #               -m      3.e-3
 #               -parms  5.0      0.6
 Calcite
   -start
-   1 REM        Modified from Plummer and others, 1978
-   2 REM        M = current moles of calcite
-   3 REM        M0 = initial moles of calcite
-   4 REM        parm(1) = Area/Volume, cm^2/L   (or cm^2 per cell)
-   5 REM        parm(2) = exponent for M/M0 for surface area correction
-   10  REM rate = 0 if no calcite and undersaturated
-   20    si_cc = SI("Calcite")
-   30    if (M <= 0  and si_cc < 0) then goto 300
-   40    k1 = 10^(0.198 - 444.0 / TK )
-   50    k2 = 10^(2.84 - 2177.0 / TK )
-   60    if TC <= 25 then k3 = 10^(-5.86 - 317.0 / TK )
-   70    if TC > 25 then k3 = 10^(-1.1 - 1737.0 / TK )
-   80  REM surface area calculation
-   90    t = 1
-   100   if M0 > 0 then t = M/M0
-   110   if t = 0 then t = 1
-   120   area = PARM(1) * (t)^PARM(2)
-   130   rf = k1 * ACT("H+") + k2 * ACT("CO2") + k3 * ACT("H2O")
+   1 REM Modified from Plummer and others, 1978
+   2 REM M = current moles of calcite
+   3 REM M0 = initial moles of calcite
+   4 REM parm(1) = Area/Volume, cm^2/L (or cm^2 per cell)
+   5 REM parm(2) = exponent for M/M0 for surface area correction
+   10 REM rate = 0 if no calcite and undersaturated
+   20 si_cc = SI("Calcite")
+   30 if (M <= 0 and si_cc < 0) then goto 300
+   40 k1 = 10^(0.198 - 444 / TK )
+   50 k2 = 10^(2.84 - 2177 / TK )
+   60 if TC <= 25 then k3 = 10^(-5.86 - 317 / TK )
+   70 if TC > 25 then k3 = 10^(-1.1 - 1737 / TK )
+   80 REM surface area calculation
+   90 t = 1
+   100 if M0 > 0 then t = M/M0
+   110 if t = 0 then t = 1
+   120 area = PARM(1) * (t)^PARM(2)
+   130 rf = k1 * ACT("H+") + k2 * ACT("CO2") + k3 * ACT("H2O")
    140 REM 1e-3 converts mmol to mol
-   150   rate = area * 1e-3 * rf * (1 - 10^(2/3*si_cc))
-   160   moles = rate * TIME
+   150 rate = area * 1e-3 * rf * (1 - 10^(2/3*si_cc))
+   160 moles = rate * TIME
    170 REM do not dissolve more calcite than present
-   180   if (moles > M) then moles = M
-   190   if (moles >= 0) then goto 300
+   180 if (moles > M) then moles = M
+   190 if (moles >= 0) then goto 300
    200 REM do not precipitate more Ca or C(4) than present
-   210   temp = TOT("Ca")
-   220   mc  = TOT("C(4)")
-   230   if mc < temp then temp = mc
-   240   if -moles > temp then moles = -temp
+   210 temp = TOT("Ca")
+   220 mc = TOT("C(4)")
+   230 if mc < temp then temp = mc
+   240 if -moles > temp then moles = -temp
    300 SAVE moles
   -end
 
@@ -3848,26 +3852,26 @@ Calcite
 #Pyrite
 #######
 #
-# Williamson, M.A. and Rimstidt, J.D., 1994, 
+# Williamson, M.A. and Rimstidt, J.D., 1994,
 # Geochimica et Cosmochimica Acta, v. 58, p. 5443-5454.
 #
 # Example of KINETICS data block for pyrite rate:
 #       KINETICS 1
-#       Pyrite  
+#       Pyrite
 #               -tol    1e-8
 #               -m0     5.e-4
 #               -m      5.e-4
-#               -parms  2.0     0.67     .5      -0.11 
+#               -parms  2.0     0.67     .5      -0.11
 Pyrite
   -start
-   1 rem        Williamson and Rimstidt, 1994
-   2 rem        parm(1) = log10(A/V, 1/dm)      parm(2) = exp for (m/m0)
-   3 rem        parm(3) = exp for O2            parm(4) = exp for H+
-      
+   1 rem Williamson and Rimstidt, 1994
+   2 rem parm(1) = log10(A/V, 1/dm) parm(2) = exp for (m/m0)
+   3 rem parm(3) = exp for O2 parm(4) = exp for H+
+
    10 if (m <= 0) then goto 200
    20 if (si("Pyrite") >= 0) then goto 200
-   25  rate = -10.19 + parm(1) + parm(3)*lm("O2") + parm(4)*lm("H+") + parm(2)*log10(m/m0)
-   30  moles = 10^rate * time
+   25 rate = -10.19 + parm(1) + parm(3)*lm("O2") + parm(4)*lm("H+") + parm(2)*log10(m/m0)
+   30 moles = 10^rate * time
    40 if (moles > m) then moles = m
    200 save moles
   -end
@@ -3885,16 +3889,16 @@ Pyrite
 #               -m      5e-3
 Organic_C
  -start
-   1  rem      Additive Monod kinetics
-   2  rem      Electron acceptors: O2, NO3, and SO4
+   1 rem Additive Monod kinetics
+   2 rem Electron acceptors: O2, NO3, and SO4
 
    10 if (m <= 0) then goto 200
-   20  mO2 = mol("O2")
-   30  mNO3 = tot("N(5)")
-   40  mSO4 = tot("S(6)")
-   50   rate = 1.57e-9*mO2/(2.94e-4 + mO2) + 1.67e-11*mNO3/(1.55e-4 + mNO3)
-   60   rate = rate + 1.e-13*mSO4/(1.e-4 + mSO4)
-   70  moles = rate * m * (m/m0) * time
+   20 mO2 = mol("O2")
+   30 mNO3 = tot("N(5)")
+   40 mSO4 = tot("S(6)")
+   50 rate = 1.57e-9*mO2/(2.94e-4 + mO2) + 1.67e-11*mNO3/(1.55e-4 + mNO3)
+   60 rate = rate + 1.e-13*mSO4/(1.e-4 + mSO4)
+   70 moles = rate * m * (m/m0) * time
    80 if (moles > m) then moles = m
    200 save moles
  -end
@@ -3913,222 +3917,222 @@ Organic_C
 #               -m      0.1
 Pyrolusite
   -start
-   5    if (m <= 0.0) then goto 200
-   7    sr_pl = sr("Pyrolusite")
-   9    if abs(1 - sr_pl) < 0.1 then goto 200
-   10   if (sr_pl > 1.0) then goto 100
+   5 if (m <= 0.0) then goto 200
+   7 sr_pl = sr("Pyrolusite")
+   9 if abs(1 - sr_pl) < 0.1 then goto 200
+   10 if (sr_pl > 1.0) then goto 100
    #20 rem      initially 1 mol Fe+2 = 0.5 mol pyrolusite. k*A/V = 1/time (3 cells)
    #22 rem       time (3 cells) = 1.432e4.  1/time = 6.98e-5
-   30   Fe_t = tot("Fe(2)")
-   32   if Fe_t < 1.e-8 then goto 200
-   40   moles = 6.98e-5 * Fe_t  * (m/m0)^0.67 * time * (1 - sr_pl)
-   50   if moles > Fe_t / 2 then moles = Fe_t / 2
-   70   if moles > m then moles = m
-   90   goto 200
-   100  Mn_t = tot("Mn")
-   110  moles = 2e-3 * 6.98e-5 * (1-sr_pl) * time
-   120  if moles <= -Mn_t then moles = -Mn_t
-   200  save moles
+   30 Fe_t = tot("Fe(2)")
+   32 if Fe_t < 1e-8 then goto 200
+   40 moles = 6.98e-5 * Fe_t * (m/m0)^0.67 * time * (1 - sr_pl)
+   50 if moles > Fe_t / 2 then moles = Fe_t / 2
+   70 if moles > m then moles = m
+   90 goto 200
+   100 Mn_t = tot("Mn")
+   110 moles = 2e-3 * 6.98e-5 * (1-sr_pl) * time
+   120 if moles <= -Mn_t then moles = -Mn_t
+   200 save moles
   -end
 SURFACE_MASTER_SPECIES
 # Monodentate 60%
-  H_a  H_aH;  H_b  H_bH;  H_c  H_cH;  H_d  H_dH
-  H_e  H_eH;  H_f  H_fH;  H_g  H_gH;  H_h  H_hH
+  H_a H_aH;  H_b H_bH;  H_c H_cH;  H_d H_dH
+  H_e H_eH;  H_f H_fH;  H_g H_gH;  H_h H_hH
 # Diprotic 40%
   H_ab H_abH2;  H_ad H_adH2;  H_af H_afH2;  H_ah H_ahH2
   H_bc H_bcH2;  H_be H_beH2;  H_bg H_bgH2;  H_cd H_cdH2
   H_cf H_cfH2;  H_ch H_chH2;  H_de H_deH2;  H_dg H_dgH2
 SURFACE_SPECIES
-  H_aH = H_aH; log_k 0;  H_bH = H_bH; log_k 0;  H_cH = H_cH; log_k 0;  H_dH = H_dH; log_k 0;
-  H_eH = H_eH; log_k 0;  H_fH = H_fH; log_k 0;  H_gH = H_gH; log_k 0;  H_hH = H_hH; log_k 0;
+  H_aH = H_aH; log_k 0;  H_bH = H_bH; log_k 0;  H_cH = H_cH; log_k 0;  H_dH = H_dH; log_k 0
+  H_eH = H_eH; log_k 0;  H_fH = H_fH; log_k 0;  H_gH = H_gH; log_k 0;  H_hH = H_hH; log_k 0
 
-  H_abH2 = H_abH2; log_k 0;  H_adH2 = H_adH2; log_k 0;  H_afH2 = H_afH2; log_k 0;
-  H_ahH2 = H_ahH2; log_k 0;  H_bcH2 = H_bcH2; log_k 0;  H_beH2 = H_beH2; log_k 0;
-  H_bgH2 = H_bgH2; log_k 0;  H_cdH2 = H_cdH2; log_k 0;  H_cfH2 = H_cfH2; log_k 0;
-  H_chH2 = H_chH2; log_k 0;  H_deH2 = H_deH2; log_k 0;  H_dgH2 = H_dgH2; log_k 0;
+  H_abH2 = H_abH2; log_k 0;  H_adH2 = H_adH2; log_k 0;  H_afH2 = H_afH2; log_k 0
+  H_ahH2 = H_ahH2; log_k 0;  H_bcH2 = H_bcH2; log_k 0;  H_beH2 = H_beH2; log_k 0
+  H_bgH2 = H_bgH2; log_k 0;  H_cdH2 = H_cdH2; log_k 0;  H_cfH2 = H_cfH2; log_k 0
+  H_chH2 = H_chH2; log_k 0;  H_deH2 = H_deH2; log_k 0;  H_dgH2 = H_dgH2; log_k 0
 # Protons
-  H_aH = H_a- + H+; log_k  -1.59
-  H_bH = H_b- + H+; log_k  -2.70
-  H_cH = H_c- + H+; log_k  -3.82
-  H_dH = H_d- + H+; log_k  -4.93
-  
-  H_eH = H_e- + H+; log_k  -6.88
-  H_fH = H_f- + H+; log_k  -8.72
-  H_gH = H_g- + H+; log_k  -10.56
-  H_hH = H_h- + H+; log_k  -12.40
-  
-  H_abH2 = H_abH- + H+; log_k -1.59;  H_abH- = H_ab-2 + H+; log_k -2.70
+  H_aH = H_a- + H+; log_k -1.59
+  H_bH = H_b- + H+; log_k -2.7
+  H_cH = H_c- + H+; log_k -3.82
+  H_dH = H_d- + H+; log_k -4.93
+
+  H_eH = H_e- + H+; log_k -6.88
+  H_fH = H_f- + H+; log_k -8.72
+  H_gH = H_g- + H+; log_k -10.56
+  H_hH = H_h- + H+; log_k -12.4
+
+  H_abH2 = H_abH- + H+; log_k -1.59;  H_abH- = H_ab-2 + H+; log_k -2.7
   H_adH2 = H_adH- + H+; log_k -1.59;  H_adH- = H_ad-2 + H+; log_k -4.93
   H_afH2 = H_afH- + H+; log_k -1.59;  H_afH- = H_af-2 + H+; log_k -8.72
-  H_ahH2 = H_ahH- + H+; log_k -1.59;  H_ahH- = H_ah-2 + H+; log_k -12.40
-  H_bcH2 = H_bcH- + H+; log_k -2.70;  H_bcH- = H_bc-2 + H+; log_k -3.82
-  H_beH2 = H_beH- + H+; log_k -2.70;  H_beH- = H_be-2 + H+; log_k -6.88
-  H_bgH2 = H_bgH- + H+; log_k -2.70;  H_bgH- = H_bg-2 + H+; log_k -10.56
+  H_ahH2 = H_ahH- + H+; log_k -1.59;  H_ahH- = H_ah-2 + H+; log_k -12.4
+  H_bcH2 = H_bcH- + H+; log_k -2.7;  H_bcH- = H_bc-2 + H+; log_k -3.82
+  H_beH2 = H_beH- + H+; log_k -2.7;  H_beH- = H_be-2 + H+; log_k -6.88
+  H_bgH2 = H_bgH- + H+; log_k -2.7;  H_bgH- = H_bg-2 + H+; log_k -10.56
   H_cdH2 = H_cdH- + H+; log_k -3.82;  H_cdH- = H_cd-2 + H+; log_k -4.93
   H_cfH2 = H_cfH- + H+; log_k -3.82;  H_cfH- = H_cf-2 + H+; log_k -8.72
-  H_chH2 = H_chH- + H+; log_k -3.82;  H_chH- = H_ch-2 + H+; log_k -12.40
+  H_chH2 = H_chH- + H+; log_k -3.82;  H_chH- = H_ch-2 + H+; log_k -12.4
   H_deH2 = H_deH- + H+; log_k -4.93;  H_deH- = H_de-2 + H+; log_k -6.88
   H_dgH2 = H_dgH- + H+; log_k -4.93;  H_dgH- = H_dg-2 + H+; log_k -10.56
 # Mg From Lofts and Tipping, 2000
-  H_aH + Mg+2 = H_aMg+ + H+; log_k  -3.30
-  H_bH + Mg+2 = H_bMg+ + H+; log_k  -3.30
-  H_cH + Mg+2 = H_cMg+ + H+; log_k  -3.30
-  H_dH + Mg+2 = H_dMg+ + H+; log_k  -3.30
+  H_aH + Mg+2 = H_aMg+ + H+; log_k -3.3
+  H_bH + Mg+2 = H_bMg+ + H+; log_k -3.3
+  H_cH + Mg+2 = H_cMg+ + H+; log_k -3.3
+  H_dH + Mg+2 = H_dMg+ + H+; log_k -3.3
 
-  H_eH + Mg+2 = H_eMg+ + H+; log_k  -7.12
-  H_fH + Mg+2 = H_fMg+ + H+; log_k  -7.12
-  H_gH + Mg+2 = H_gMg+ + H+; log_k  -7.12
-  H_hH + Mg+2 = H_hMg+ + H+; log_k  -7.12
+  H_eH + Mg+2 = H_eMg+ + H+; log_k -7.12
+  H_fH + Mg+2 = H_fMg+ + H+; log_k -7.12
+  H_gH + Mg+2 = H_gMg+ + H+; log_k -7.12
+  H_hH + Mg+2 = H_hMg+ + H+; log_k -7.12
 
-  H_abH2 + Mg+2 = H_abMg + 2H+; log_k -6.60
-  H_adH2 + Mg+2 = H_adMg + 2H+; log_k -6.60
-  H_afH2 + Mg+2 = H_afMg + 2H+; log_k -10.42
-  H_ahH2 + Mg+2 = H_ahMg + 2H+; log_k -10.42
-  H_bcH2 + Mg+2 = H_bcMg + 2H+; log_k -6.60
-  H_beH2 + Mg+2 = H_beMg + 2H+; log_k -10.42
-  H_bgH2 + Mg+2 = H_bgMg + 2H+; log_k -10.42
-  H_cdH2 + Mg+2 = H_cdMg + 2H+; log_k -6.60
-  H_cfH2 + Mg+2 = H_cfMg + 2H+; log_k -10.42
-  H_chH2 + Mg+2 = H_chMg + 2H+; log_k -10.42
-  H_deH2 + Mg+2 = H_deMg + 2H+; log_k -10.42
-  H_dgH2 + Mg+2 = H_dgMg + 2H+; log_k -10.42
+  H_abH2 + Mg+2 = H_abMg + 2 H+; log_k -6.6
+  H_adH2 + Mg+2 = H_adMg + 2 H+; log_k -6.6
+  H_afH2 + Mg+2 = H_afMg + 2 H+; log_k -10.42
+  H_ahH2 + Mg+2 = H_ahMg + 2 H+; log_k -10.42
+  H_bcH2 + Mg+2 = H_bcMg + 2 H+; log_k -6.6
+  H_beH2 + Mg+2 = H_beMg + 2 H+; log_k -10.42
+  H_bgH2 + Mg+2 = H_bgMg + 2 H+; log_k -10.42
+  H_cdH2 + Mg+2 = H_cdMg + 2 H+; log_k -6.6
+  H_cfH2 + Mg+2 = H_cfMg + 2 H+; log_k -10.42
+  H_chH2 + Mg+2 = H_chMg + 2 H+; log_k -10.42
+  H_deH2 + Mg+2 = H_deMg + 2 H+; log_k -10.42
+  H_dgH2 + Mg+2 = H_dgMg + 2 H+; log_k -10.42
 # Calcium, Lofts and Tipping, 2000
-  H_aH + Ca+2 = H_aCa+ + H+; log_k  -3.20
-  H_bH + Ca+2 = H_bCa+ + H+; log_k  -3.20
-  H_cH + Ca+2 = H_cCa+ + H+; log_k  -3.20
-  H_dH + Ca+2 = H_dCa+ + H+; log_k  -3.20
+  H_aH + Ca+2 = H_aCa+ + H+; log_k -3.2
+  H_bH + Ca+2 = H_bCa+ + H+; log_k -3.2
+  H_cH + Ca+2 = H_cCa+ + H+; log_k -3.2
+  H_dH + Ca+2 = H_dCa+ + H+; log_k -3.2
 
-  H_eH + Ca+2 = H_eCa+ + H+; log_k  -6.99
-  H_fH + Ca+2 = H_fCa+ + H+; log_k  -6.99
-  H_gH + Ca+2 = H_gCa+ + H+; log_k  -6.99
-  H_hH + Ca+2 = H_hCa+ + H+; log_k  -6.99
+  H_eH + Ca+2 = H_eCa+ + H+; log_k -6.99
+  H_fH + Ca+2 = H_fCa+ + H+; log_k -6.99
+  H_gH + Ca+2 = H_gCa+ + H+; log_k -6.99
+  H_hH + Ca+2 = H_hCa+ + H+; log_k -6.99
 
-  H_abH2 + Ca+2 = H_abCa + 2H+; log_k -6.40
-  H_adH2 + Ca+2 = H_adCa + 2H+; log_k -6.40
-  H_afH2 + Ca+2 = H_afCa + 2H+; log_k -7.45
-  H_ahH2 + Ca+2 = H_ahCa + 2H+; log_k -10.2
-  H_bcH2 + Ca+2 = H_bcCa + 2H+; log_k -6.40
-  H_beH2 + Ca+2 = H_beCa + 2H+; log_k -10.2
-  H_bgH2 + Ca+2 = H_bgCa + 2H+; log_k -10.2
-  H_cdH2 + Ca+2 = H_cdCa + 2H+; log_k -6.40
-  H_cfH2 + Ca+2 = H_cfCa + 2H+; log_k -10.2
-  H_chH2 + Ca+2 = H_chCa + 2H+; log_k -10.2
-  H_deH2 + Ca+2 = H_deCa + 2H+; log_k -10.2
-  H_dgH2 + Ca+2 = H_dgCa + 2H+; log_k -10.2
+  H_abH2 + Ca+2 = H_abCa + 2 H+; log_k -6.4
+  H_adH2 + Ca+2 = H_adCa + 2 H+; log_k -6.4
+  H_afH2 + Ca+2 = H_afCa + 2 H+; log_k -7.45
+  H_ahH2 + Ca+2 = H_ahCa + 2 H+; log_k -10.2
+  H_bcH2 + Ca+2 = H_bcCa + 2 H+; log_k -6.4
+  H_beH2 + Ca+2 = H_beCa + 2 H+; log_k -10.2
+  H_bgH2 + Ca+2 = H_bgCa + 2 H+; log_k -10.2
+  H_cdH2 + Ca+2 = H_cdCa + 2 H+; log_k -6.4
+  H_cfH2 + Ca+2 = H_cfCa + 2 H+; log_k -10.2
+  H_chH2 + Ca+2 = H_chCa + 2 H+; log_k -10.2
+  H_deH2 + Ca+2 = H_deCa + 2 H+; log_k -10.2
+  H_dgH2 + Ca+2 = H_dgCa + 2 H+; log_k -10.2
 # Nickel
-  H_aH + Ni+2 = H_aNi+ + H+; log_k  -1.4
-  H_bH + Ni+2 = H_bNi+ + H+; log_k  -1.4
-  H_cH + Ni+2 = H_cNi+ + H+; log_k  -1.4
-  H_dH + Ni+2 = H_dNi+ + H+; log_k  -1.4
+  H_aH + Ni+2 = H_aNi+ + H+; log_k -1.4
+  H_bH + Ni+2 = H_bNi+ + H+; log_k -1.4
+  H_cH + Ni+2 = H_cNi+ + H+; log_k -1.4
+  H_dH + Ni+2 = H_dNi+ + H+; log_k -1.4
 
-  H_eH + Ni+2 = H_eNi+ + H+; log_k  -4.5
-  H_fH + Ni+2 = H_fNi+ + H+; log_k  -4.5
-  H_gH + Ni+2 = H_gNi+ + H+; log_k  -4.5
-  H_hH + Ni+2 = H_hNi+ + H+; log_k  -4.5
+  H_eH + Ni+2 = H_eNi+ + H+; log_k -4.5
+  H_fH + Ni+2 = H_fNi+ + H+; log_k -4.5
+  H_gH + Ni+2 = H_gNi+ + H+; log_k -4.5
+  H_hH + Ni+2 = H_hNi+ + H+; log_k -4.5
 
-  H_abH2 + Ni+2 = H_abNi + 2H+; log_k -2.8
-  H_adH2 + Ni+2 = H_adNi + 2H+; log_k -2.8
-  H_afH2 + Ni+2 = H_afNi + 2H+; log_k -5.9
-  H_ahH2 + Ni+2 = H_ahNi + 2H+; log_k -5.9
-  H_bcH2 + Ni+2 = H_bcNi + 2H+; log_k -2.8
-  H_beH2 + Ni+2 = H_beNi + 2H+; log_k -5.9
-  H_bgH2 + Ni+2 = H_bgNi + 2H+; log_k -5.9
-  H_cdH2 + Ni+2 = H_cdNi + 2H+; log_k -2.8
-  H_cfH2 + Ni+2 = H_cfNi + 2H+; log_k -5.9
-  H_chH2 + Ni+2 = H_chNi + 2H+; log_k -5.9
-  H_deH2 + Ni+2 = H_deNi + 2H+; log_k -5.9
-  H_dgH2 + Ni+2 = H_dgNi + 2H+; log_k -5.9
+  H_abH2 + Ni+2 = H_abNi + 2 H+; log_k -2.8
+  H_adH2 + Ni+2 = H_adNi + 2 H+; log_k -2.8
+  H_afH2 + Ni+2 = H_afNi + 2 H+; log_k -5.9
+  H_ahH2 + Ni+2 = H_ahNi + 2 H+; log_k -5.9
+  H_bcH2 + Ni+2 = H_bcNi + 2 H+; log_k -2.8
+  H_beH2 + Ni+2 = H_beNi + 2 H+; log_k -5.9
+  H_bgH2 + Ni+2 = H_bgNi + 2 H+; log_k -5.9
+  H_cdH2 + Ni+2 = H_cdNi + 2 H+; log_k -2.8
+  H_cfH2 + Ni+2 = H_cfNi + 2 H+; log_k -5.9
+  H_chH2 + Ni+2 = H_chNi + 2 H+; log_k -5.9
+  H_deH2 + Ni+2 = H_deNi + 2 H+; log_k -5.9
+  H_dgH2 + Ni+2 = H_dgNi + 2 H+; log_k -5.9
 # Copper
-  H_aH + Cu+2 = H_aCu+ + H+; log_k  -0.63
-  H_bH + Cu+2 = H_bCu+ + H+; log_k  -0.63
-  H_cH + Cu+2 = H_cCu+ + H+; log_k  -0.63
-  H_dH + Cu+2 = H_dCu+ + H+; log_k  -0.63
+  H_aH + Cu+2 = H_aCu+ + H+; log_k -0.63
+  H_bH + Cu+2 = H_bCu+ + H+; log_k -0.63
+  H_cH + Cu+2 = H_cCu+ + H+; log_k -0.63
+  H_dH + Cu+2 = H_dCu+ + H+; log_k -0.63
 
-  H_eH + Cu+2 = H_eCu+ + H+; log_k  -3.75
-  H_fH + Cu+2 = H_fCu+ + H+; log_k  -3.75
-  H_gH + Cu+2 = H_gCu+ + H+; log_k  -3.75
-  H_hH + Cu+2 = H_hCu+ + H+; log_k  -3.75
+  H_eH + Cu+2 = H_eCu+ + H+; log_k -3.75
+  H_fH + Cu+2 = H_fCu+ + H+; log_k -3.75
+  H_gH + Cu+2 = H_gCu+ + H+; log_k -3.75
+  H_hH + Cu+2 = H_hCu+ + H+; log_k -3.75
 
-  H_abH2 + Cu+2 = H_abCu + 2H+; log_k -1.26
-  H_adH2 + Cu+2 = H_adCu + 2H+; log_k -1.26
-  H_afH2 + Cu+2 = H_afCu + 2H+; log_k -4.38
-  H_ahH2 + Cu+2 = H_ahCu + 2H+; log_k -4.38
-  H_bcH2 + Cu+2 = H_bcCu + 2H+; log_k -1.26
-  H_beH2 + Cu+2 = H_beCu + 2H+; log_k -4.38
-  H_bgH2 + Cu+2 = H_bgCu + 2H+; log_k -4.38
-  H_cdH2 + Cu+2 = H_cdCu + 2H+; log_k -1.26
-  H_cfH2 + Cu+2 = H_cfCu + 2H+; log_k -4.38
-  H_chH2 + Cu+2 = H_chCu + 2H+; log_k -4.38
-  H_deH2 + Cu+2 = H_deCu + 2H+; log_k -4.38
-  H_dgH2 + Cu+2 = H_dgCu + 2H+; log_k -4.38
+  H_abH2 + Cu+2 = H_abCu + 2 H+; log_k -1.26
+  H_adH2 + Cu+2 = H_adCu + 2 H+; log_k -1.26
+  H_afH2 + Cu+2 = H_afCu + 2 H+; log_k -4.38
+  H_ahH2 + Cu+2 = H_ahCu + 2 H+; log_k -4.38
+  H_bcH2 + Cu+2 = H_bcCu + 2 H+; log_k -1.26
+  H_beH2 + Cu+2 = H_beCu + 2 H+; log_k -4.38
+  H_bgH2 + Cu+2 = H_bgCu + 2 H+; log_k -4.38
+  H_cdH2 + Cu+2 = H_cdCu + 2 H+; log_k -1.26
+  H_cfH2 + Cu+2 = H_cfCu + 2 H+; log_k -4.38
+  H_chH2 + Cu+2 = H_chCu + 2 H+; log_k -4.38
+  H_deH2 + Cu+2 = H_deCu + 2 H+; log_k -4.38
+  H_dgH2 + Cu+2 = H_dgCu + 2 H+; log_k -4.38
 # Zinc
-  H_aH + Zn+2 = H_aZn+ + H+; log_k  -1.7
-  H_bH + Zn+2 = H_bZn+ + H+; log_k  -1.7
-  H_cH + Zn+2 = H_cZn+ + H+; log_k  -1.7
-  H_dH + Zn+2 = H_dZn+ + H+; log_k  -1.7
+  H_aH + Zn+2 = H_aZn+ + H+; log_k -1.7
+  H_bH + Zn+2 = H_bZn+ + H+; log_k -1.7
+  H_cH + Zn+2 = H_cZn+ + H+; log_k -1.7
+  H_dH + Zn+2 = H_dZn+ + H+; log_k -1.7
 
-  H_eH + Zn+2 = H_eZn+ + H+; log_k  -4.9
-  H_fH + Zn+2 = H_fZn+ + H+; log_k  -4.9
-  H_gH + Zn+2 = H_gZn+ + H+; log_k  -4.9
-  H_hH + Zn+2 = H_hZn+ + H+; log_k  -4.9
+  H_eH + Zn+2 = H_eZn+ + H+; log_k -4.9
+  H_fH + Zn+2 = H_fZn+ + H+; log_k -4.9
+  H_gH + Zn+2 = H_gZn+ + H+; log_k -4.9
+  H_hH + Zn+2 = H_hZn+ + H+; log_k -4.9
 
-  H_abH2 + Zn+2 = H_abZn + 2H+; log_k -2.4
-  H_adH2 + Zn+2 = H_adZn + 2H+; log_k -2.4
-  H_afH2 + Zn+2 = H_afZn + 2H+; log_k -6.6
-  H_ahH2 + Zn+2 = H_ahZn + 2H+; log_k -6.6
-  H_bcH2 + Zn+2 = H_bcZn + 2H+; log_k -2.4
-  H_beH2 + Zn+2 = H_beZn + 2H+; log_k -6.6
-  H_bgH2 + Zn+2 = H_bgZn + 2H+; log_k -6.6
-  H_cdH2 + Zn+2 = H_cdZn + 2H+; log_k -2.4
-  H_cfH2 + Zn+2 = H_cfZn + 2H+; log_k -6.6
-  H_chH2 + Zn+2 = H_chZn + 2H+; log_k -6.6
-  H_deH2 + Zn+2 = H_deZn + 2H+; log_k -6.6
-  H_dgH2 + Zn+2 = H_dgZn + 2H+; log_k -6.6
+  H_abH2 + Zn+2 = H_abZn + 2 H+; log_k -2.4
+  H_adH2 + Zn+2 = H_adZn + 2 H+; log_k -2.4
+  H_afH2 + Zn+2 = H_afZn + 2 H+; log_k -6.6
+  H_ahH2 + Zn+2 = H_ahZn + 2 H+; log_k -6.6
+  H_bcH2 + Zn+2 = H_bcZn + 2 H+; log_k -2.4
+  H_beH2 + Zn+2 = H_beZn + 2 H+; log_k -6.6
+  H_bgH2 + Zn+2 = H_bgZn + 2 H+; log_k -6.6
+  H_cdH2 + Zn+2 = H_cdZn + 2 H+; log_k -2.4
+  H_cfH2 + Zn+2 = H_cfZn + 2 H+; log_k -6.6
+  H_chH2 + Zn+2 = H_chZn + 2 H+; log_k -6.6
+  H_deH2 + Zn+2 = H_deZn + 2 H+; log_k -6.6
+  H_dgH2 + Zn+2 = H_dgZn + 2 H+; log_k -6.6
 # Cadmium
-  H_aH + Cd+2 = H_aCd+ + H+; log_k  -1.52
-  H_bH + Cd+2 = H_bCd+ + H+; log_k  -1.52
-  H_cH + Cd+2 = H_cCd+ + H+; log_k  -1.52
-  H_dH + Cd+2 = H_dCd+ + H+; log_k  -1.52
+  H_aH + Cd+2 = H_aCd+ + H+; log_k -1.52
+  H_bH + Cd+2 = H_bCd+ + H+; log_k -1.52
+  H_cH + Cd+2 = H_cCd+ + H+; log_k -1.52
+  H_dH + Cd+2 = H_dCd+ + H+; log_k -1.52
 
-  H_eH + Cd+2 = H_eCd+ + H+; log_k  -5.57
-  H_fH + Cd+2 = H_fCd+ + H+; log_k  -5.57
-  H_gH + Cd+2 = H_gCd+ + H+; log_k  -5.57
-  H_hH + Cd+2 = H_hCd+ + H+; log_k  -5.57
+  H_eH + Cd+2 = H_eCd+ + H+; log_k -5.57
+  H_fH + Cd+2 = H_fCd+ + H+; log_k -5.57
+  H_gH + Cd+2 = H_gCd+ + H+; log_k -5.57
+  H_hH + Cd+2 = H_hCd+ + H+; log_k -5.57
 
-  H_abH2 + Cd+2 = H_abCd + 2H+; log_k -3.04
-  H_adH2 + Cd+2 = H_adCd + 2H+; log_k -3.04
-  H_afH2 + Cd+2 = H_afCd + 2H+; log_k -7.09
-  H_ahH2 + Cd+2 = H_ahCd + 2H+; log_k -7.09
-  H_bcH2 + Cd+2 = H_bcCd + 2H+; log_k -3.04
-  H_beH2 + Cd+2 = H_beCd + 2H+; log_k -7.09
-  H_bgH2 + Cd+2 = H_bgCd + 2H+; log_k -7.09
-  H_cdH2 + Cd+2 = H_cdCd + 2H+; log_k -3.04
-  H_cfH2 + Cd+2 = H_cfCd + 2H+; log_k -7.09
-  H_chH2 + Cd+2 = H_chCd + 2H+; log_k -7.09
-  H_deH2 + Cd+2 = H_deCd + 2H+; log_k -7.09
-  H_dgH2 + Cd+2 = H_dgCd + 2H+; log_k -7.09
+  H_abH2 + Cd+2 = H_abCd + 2 H+; log_k -3.04
+  H_adH2 + Cd+2 = H_adCd + 2 H+; log_k -3.04
+  H_afH2 + Cd+2 = H_afCd + 2 H+; log_k -7.09
+  H_ahH2 + Cd+2 = H_ahCd + 2 H+; log_k -7.09
+  H_bcH2 + Cd+2 = H_bcCd + 2 H+; log_k -3.04
+  H_beH2 + Cd+2 = H_beCd + 2 H+; log_k -7.09
+  H_bgH2 + Cd+2 = H_bgCd + 2 H+; log_k -7.09
+  H_cdH2 + Cd+2 = H_cdCd + 2 H+; log_k -3.04
+  H_cfH2 + Cd+2 = H_cfCd + 2 H+; log_k -7.09
+  H_chH2 + Cd+2 = H_chCd + 2 H+; log_k -7.09
+  H_deH2 + Cd+2 = H_deCd + 2 H+; log_k -7.09
+  H_dgH2 + Cd+2 = H_dgCd + 2 H+; log_k -7.09
 # Plumbum (Lead)
-  H_aH + Pb+2 = H_aPb+ + H+; log_k  -0.81
-  H_bH + Pb+2 = H_bPb+ + H+; log_k  -0.81
-  H_cH + Pb+2 = H_cPb+ + H+; log_k  -0.81
-  H_dH + Pb+2 = H_dPb+ + H+; log_k  -0.81
+  H_aH + Pb+2 = H_aPb+ + H+; log_k -0.81
+  H_bH + Pb+2 = H_bPb+ + H+; log_k -0.81
+  H_cH + Pb+2 = H_cPb+ + H+; log_k -0.81
+  H_dH + Pb+2 = H_dPb+ + H+; log_k -0.81
 
-  H_eH + Pb+2 = H_ePb+ + H+; log_k  -3.04
-  H_fH + Pb+2 = H_fPb+ + H+; log_k  -3.04
-  H_gH + Pb+2 = H_gPb+ + H+; log_k  -3.04
-  H_hH + Pb+2 = H_hPb+ + H+; log_k  -3.04
+  H_eH + Pb+2 = H_ePb+ + H+; log_k -3.04
+  H_fH + Pb+2 = H_fPb+ + H+; log_k -3.04
+  H_gH + Pb+2 = H_gPb+ + H+; log_k -3.04
+  H_hH + Pb+2 = H_hPb+ + H+; log_k -3.04
+
+  H_abH2 + Pb+2 = H_abPb + 2 H+; log_k -1.62
+  H_adH2 + Pb+2 = H_adPb + 2 H+; log_k -1.62
+  H_afH2 + Pb+2 = H_afPb + 2 H+; log_k -3.85
+  H_ahH2 + Pb+2 = H_ahPb + 2 H+; log_k -3.85
+  H_bcH2 + Pb+2 = H_bcPb + 2 H+; log_k -1.62
+  H_beH2 + Pb+2 = H_bePb + 2 H+; log_k -3.85
+  H_bgH2 + Pb+2 = H_bgPb + 2 H+; log_k -3.85
+  H_cdH2 + Pb+2 = H_cdPb + 2 H+; log_k -1.62
+  H_cfH2 + Pb+2 = H_cfPb + 2 H+; log_k -3.85
+  H_chH2 + Pb+2 = H_chPb + 2 H+; log_k -3.85
+  H_deH2 + Pb+2 = H_dePb + 2 H+; log_k -3.85
+  H_dgH2 + Pb+2 = H_dgPb + 2 H+; log_k -3.85
 
-  H_abH2 + Pb+2 = H_abPb + 2H+; log_k -1.62
-  H_adH2 + Pb+2 = H_adPb + 2H+; log_k -1.62
-  H_afH2 + Pb+2 = H_afPb + 2H+; log_k -3.85
-  H_ahH2 + Pb+2 = H_ahPb + 2H+; log_k -3.85
-  H_bcH2 + Pb+2 = H_bcPb + 2H+; log_k -1.62
-  H_beH2 + Pb+2 = H_bePb + 2H+; log_k -3.85
-  H_bgH2 + Pb+2 = H_bgPb + 2H+; log_k -3.85
-  H_cdH2 + Pb+2 = H_cdPb + 2H+; log_k -1.62
-  H_cfH2 + Pb+2 = H_cfPb + 2H+; log_k -3.85
-  H_chH2 + Pb+2 = H_chPb + 2H+; log_k -3.85
-  H_deH2 + Pb+2 = H_dePb + 2H+; log_k -3.85
-  H_dgH2 + Pb+2 = H_dgPb + 2H+; log_k -3.85
-  
 END
diff --git a/iso.dat b/iso.dat
index 8558cd69..c922df33 100644
--- a/iso.dat
+++ b/iso.dat
@@ -1,737 +1,741 @@
+# File 1 = C:\GitPrograms\phreeqc3-1\database\iso.dat, 15/03/2024  15:26, 7231 lines, 260799 bytes, md5=319d28e882b25a6f83f095da65c50849
+# Created 17 May 2024 14:30:37
+# c:\3rdParty\lsp\lsp.exe  -f2 -k="asis" -ts "iso.dat"
+
 SOLUTION_MASTER_SPECIES
-E            e-             0       0               0.0
-H            H3O+           -1      H               1.008
-H(0)         H2             0       H
-H(1)         H3O+           -1      H
-O            H2O            0       O               16.00
-O(0)         O2             0       O
-O(-2)        H2O            0       O
-Ca           Ca+2           0       Ca              40.08
-Mg           Mg+2           0       Mg              24.312
-Na           Na+            0       Na              22.9898
-K            K+             0       K               39.102
-Fe           Fe+2           0.0     Fe              55.847
-Fe(+2)       Fe+2           0.0     Fe
-Fe(+3)       Fe+3           -2.0    Fe
-Al           Al+3           0.0     Al              26.9815
-Si           H4SiO4         0.0     SiO2            28.0843
-Cl           Cl-            0       Cl              35.453
-C            CO2            0       HCO3            12.0111
-C(4)         CO2            0       HCO3
-C(-4)        CH4            0       CH4
-S            SO4-2          0       S               31.972
-S(6)         SO4-2          0       SO4
-S(-2)        HS-            1       S
-N            NO3-           0       N               14.0067
-N(+5)        NO3-           0       N
-N(+3)        NO2-           0       N
-N(0)         N2             0       N
-N(-3)        NH4+           0       N
-P            PO4-3          2.0     P               30.9738
-F            F-             0.0     F               18.9984
-Br           Br-            0.0     Br              79.904
-Alkalinity   CO2            0.0     50.05           50.05
+E e- 1 0 0
+H H3O+ -1 H 1.008
+H(0) H2 0 H
+H(1) H3O+ -1 H
+O H2O 0 O 16
+O(0) O2 0 O
+O(-2) H2O 0 O
+Ca Ca+2 0 Ca 40.08
+Mg Mg+2 0 Mg 24.312
+Na Na+ 0 Na 22.9898
+K K+ 0 K 39.102
+Fe Fe+2 0 Fe 55.847
+Fe(+2) Fe+2 0 Fe
+Fe(+3) Fe+3 -2 Fe
+Al Al+3 0 Al 26.9815
+Si H4SiO4 0 SiO2 28.0843
+Cl Cl- 0 Cl 35.453
+C CO2 0 HCO3 12.0111
+C(4) CO2 0 HCO3
+C(-4) CH4 0 CH4
+S SO4-2 0 S 31.972
+S(6) SO4-2 0 SO4
+S(-2) HS- 1 S
+N NO3- 0 N 14.0067
+N(+5) NO3- 0 N
+N(+3) NO2- 0 N
+N(0) N2 0 N
+N(-3) NH4+ 0 N
+P PO4-3 2 P 30.9738
+F F- 0 F 18.9984
+Br Br- 0 Br 79.904
+Alkalinity CO2 0 50.05 50.05
 
 SOLUTION_SPECIES
 H3O+ = H3O+
-     log_k           0.000
-     -gamma          9.0000    0.0000
+     log_k 0
+     -gamma 9 0
 
 e- = e-
-     log_k           0.000
+     log_k 0
 
 H2O = H2O
-     log_k           0.000
+     log_k 0
 
 Ca+2 = Ca+2
-     log_k           0.000
-     -gamma          5.0000    0.1650
+     log_k 0
+     -gamma 5 0.165
 
 Mg+2 = Mg+2
-     log_k           0.000
-     -gamma          5.5000    0.2000
+     log_k 0
+     -gamma 5.5 0.2
 
 Na+ = Na+
-     log_k           0.000
-     -gamma          4.0000    0.0750
+     log_k 0
+     -gamma 4 0.075
 
 K+ = K+
-     log_k           0.000
-     -gamma          3.5000    0.0150
+     log_k 0
+     -gamma 3.5 0.015
 
 Fe+2 = Fe+2
-     log_k           0.000
-     -gamma          6.0000    0.0000
+     log_k 0
+     -gamma 6 0
 
 Al+3 = Al+3
-     log_k           0.000
-     -gamma          9.0000    0.0000
+     log_k 0
+     -gamma 9 0
 
 H4SiO4 = H4SiO4
-        log_k           0.000
+        log_k 0
 
 Cl- = Cl-
-     log_k           0.000
-     -gamma          3.5000    0.0150
+     log_k 0
+     -gamma 3.5 0.015
 
 SO4-2 = SO4-2
-     log_k           0.000
-     -gamma          5.0000   -0.0400
+     log_k 0
+     -gamma 5 -0.04
 
 NO3- = NO3-
-     log_k           0.000
-     -gamma          3.0000    0.0000
+     log_k 0
+     -gamma 3 0
 
 PO4-3 = PO4-3
-        log_k           0.000
-        -gamma    4.0000    0.0000
+        log_k 0
+        -gamma 4 0
 
 F- = F-
-        log_k           0.000
-        -gamma    3.5000    0.0000
+        log_k 0
+        -gamma 3.5 0
 
 Br- = Br-
-        log_k           0.000
-        -gamma    3.0000    0.0000
+        log_k 0
+        -gamma 3 0
 
-2H2O = OH- + H3O+
-     log_k           -14.000
-     delta_h         13.362 kcal
-     -analytic       -283.971       -0.05069842  13323.0    102.24447      -1119669.0
-     -gamma          3.5000    0.0000
+2 H2O = OH- + H3O+
+     log_k -14
+     delta_h 13.362 kcal
+     -analytic -283.971 -0.05069842 13323 102.24447 -1119669
+     -gamma 3.5 0
 
 6 H2O = O2 + 4 H3O+ + 4 e-
-     log_k           -86.08
-     delta_h         134.79 kcal
+     log_k -86.08
+     delta_h 134.79 kcal
 
-2 H3O+ + 2 e- = H2 + 2H2O
-     log_k           -3.15
-     delta_h         -1.759 kcal
+2 H3O+ + 2 e- = H2 + 2 H2O
+     log_k -3.15
+     delta_h -1.759 kcal
 
-CO2 + 2H2O = HCO3- + H3O+
-     log_k           -6.352  
-     delta_h         2.177 kcal
-     -analytic       -356.3094       -0.06092        21834.37        126.8339        -1684915 
+CO2 + 2 H2O = HCO3- + H3O+
+     log_k -6.352
+     delta_h 2.177 kcal
+     -analytic -356.3094 -0.06092 21834.37 126.8339 -1684915
 
-CO2 + 3H2O = CO3-2 + 2H3O+
-     log_k           -16.681
-     delta_h         5.738 kcal
-     -analytic       -464.1965       -0.09344813  26986.16    165.75951      -2248628.9
+CO2 + 3 H2O = CO3-2 + 2 H3O+
+     log_k -16.681
+     delta_h 5.738 kcal
+     -analytic -464.1965 -0.09344813 26986.16 165.75951 -2248628.9
 
 CO3-2 + 10 H3O+ + 8 e- = CH4 + 13 H2O
-     log_k           41.071
-     delta_h         -61.039 kcal
+     log_k 41.071
+     delta_h -61.039 kcal
 
 SO4-2 + H3O+ = HSO4- + H2O
-     log_k           1.988
-     delta_h         3.85 kcal
-     -analytic       -56.889        0.006473    2307.9       19.8858         0.0
+     log_k 1.988
+     delta_h 3.85 kcal
+     -analytic -56.889 0.006473 2307.9 19.8858 0
 
 SO4-2 + 9 H3O+ + 8 e- = HS- + 13 H2O
-     log_k           33.65
-     delta_h         -60.140 kcal
-     -gamma          3.5000    0.0000
+     log_k 33.65
+     delta_h -60.14 kcal
+     -gamma 3.5 0
 
 HS- + H2O = S-2 + H3O+
-     log_k           -12.918
-     delta_h         12.1 kcal
-     -gamma          5.0000    0.0000
+     log_k -12.918
+     delta_h 12.1 kcal
+     -gamma 5 0
 
 HS- + H3O+ = H2S + H2O
-     log_k           6.994
-     delta_h         -5.300 kcal
-     -analytic       -11.17    0.02386       3279.0
+     log_k 6.994
+     delta_h -5.3 kcal
+     -analytic -11.17 0.02386 3279
 
-NO3- + 2 H3O+ + 2 e- = NO2- + 3H2O
-     log_k           28.570
-     delta_h         -43.760 kcal
-     -gamma          3.0000    0.0000
+NO3- + 2 H3O+ + 2 e- = NO2- + 3 H2O
+     log_k 28.57
+     delta_h -43.76 kcal
+     -gamma 3 0
 
-2 NO3- + 12 H3O+ + 10e- = N2 + 18 H2O
-     log_k           207.080
-     delta_h         -312.130 kcal
+2 NO3- + 12 H3O+ + 10 e- = N2 + 18 H2O
+     log_k 207.08
+     delta_h -312.13 kcal
 
 NH4+ + H2O = NH3 + H3O+
-     log_k           -9.252
-     delta_h         12.48 kcal
-     -analytic       0.6322    -0.001225  -2835.76
+     log_k -9.252
+     delta_h 12.48 kcal
+     -analytic 0.6322 -0.001225 -2835.76
 
 NO3- + 10 H3O+ + 8 e- = NH4+ + 13 H2O
-     log_k           119.077
-     delta_h         -187.055 kcal
-     -gamma          2.5000    0.0000
+     log_k 119.077
+     delta_h -187.055 kcal
+     -gamma 2.5 0
 
 NH4+ + SO4-2 = NH4SO4-
-     log_k           1.11
+     log_k 1.11
 
 PO4-3 + H3O+ = HPO4-2 + H2O
-        log_k           12.346
-        delta_h -3.530  kcal
-        -gamma    4.0000    0.0000
+        log_k 12.346
+        delta_h -3.53 kcal
+        -gamma 4 0
 
-PO4-3 + 2 H3O+ = H2PO4- + 2H2O
-        log_k           19.553
-        delta_h -4.520  kcal
-        -gamma    4.5000    0.0000
+PO4-3 + 2 H3O+ = H2PO4- + 2 H2O
+        log_k 19.553
+        delta_h -4.52 kcal
+        -gamma 4.5 0
 
 H3O+ + F- = HF + H2O
-        log_k           3.18
-        delta_h 3.18    kcal
-        -analytic       -2.033         0.012645      429.01
+        log_k 3.18
+        delta_h 3.18 kcal
+        -analytic -2.033 0.012645 429.01
 
 H3O+ + 2 F- = HF2- + H2O
-        log_k           3.760
-        delta_h 4.550   kcal
+        log_k 3.76
+        delta_h 4.55 kcal
 
 Ca+2 + OH- = CaOH+
-     log_k           -12.780
+     log_k -12.78
 
 Ca+2 + CO3-2 = CaCO3
-     log_k           3.224
-     delta_h         3.545 kcal
-     -analytic       -1228.732     -0.299440    35512.75      485.818
+     log_k 3.224
+     delta_h 3.545 kcal
+     -analytic -1228.732 -0.29944 35512.75 485.818
 
 #Ca+2 + HCO3- = CaHCO3+
 Ca+2 + CO3-2 + H3O+ = CaHCO3+ + H2O
-     log_k           11.435
-     delta_h         -0.871 kcal
-     -analytic       1317.0071     0.34546894   -39916.84     -517.70761     563713.9
-     -gamma          5.4000    0.0000
+     log_k 11.435
+     delta_h -0.871 kcal
+     -analytic 1317.0071 0.34546894 -39916.84 -517.70761 563713.9
+     -gamma 5.4 0
 
 Ca+2 + SO4-2 = CaSO4
-     log_k           2.300
-     delta_h         1.650 kcal
+     log_k 2.3
+     delta_h 1.65 kcal
 
 Ca+2 + HSO4- = CaHSO4+
-     log_k           1.08
+     log_k 1.08
 
 Ca+2 + PO4-3 = CaPO4-
-     log_k           6.459
-     delta_h         3.100 kcal
+     log_k 6.459
+     delta_h 3.1 kcal
 
 Ca+2 + HPO4-2 = CaHPO4
-     log_k           2.739
-     delta_h         3.3 kcal
+     log_k 2.739
+     delta_h 3.3 kcal
 
 Ca+2 + H2PO4- = CaH2PO4+
-     log_k           1.408
-     delta_h         3.4 kcal
+     log_k 1.408
+     delta_h 3.4 kcal
 
 Ca+2 + F- = CaF+
-        log_k           0.940
-        delta_h 4.120   kcal
+        log_k 0.94
+        delta_h 4.12 kcal
 
 Mg+2 + OH- = MgOH+
-     log_k           -11.440
-     delta_h         15.952 kcal
+     log_k -11.44
+     delta_h 15.952 kcal
 
 Mg+2 + CO3-2 = MgCO3
-     log_k           2.98
-     delta_h         2.713 kcal
-     -analytic       0.9910        0.00667
+     log_k 2.98
+     delta_h 2.713 kcal
+     -analytic 0.991 0.00667
 
 Mg+2 + H3O+ + CO3-2 = MgHCO3+ + H2O
-     log_k           11.399
-     delta_h         -2.771 kcal
-     -analytic       48.6721       0.03252849   -2614.335     -18.00263      563713.9
+     log_k 11.399
+     delta_h -2.771 kcal
+     -analytic 48.6721 0.03252849 -2614.335 -18.00263 563713.9
 
 Mg+2 + SO4-2 = MgSO4
-     log_k           2.370
-     delta_h         4.550 kcal
+     log_k 2.37
+     delta_h 4.55 kcal
 
 Mg+2 + PO4-3 = MgPO4-
-        log_k           6.589
-        delta_h 3.100   kcal
+        log_k 6.589
+        delta_h 3.1 kcal
 
 Mg+2 + HPO4-2 = MgHPO4
-        log_k           2.87
+        log_k 2.87
         delta_h 3.3 kcal
 
 Mg+2 + H2PO4- = MgH2PO4+
-        log_k           1.513
+        log_k 1.513
         delta_h 3.4 kcal
 
 Mg+2 + F- = MgF+
-        log_k           1.820
-        delta_h 3.200   kcal
+        log_k 1.82
+        delta_h 3.2 kcal
 
 Na+ + OH- = NaOH
-     log_k           -14.180
+     log_k -14.18
 
 Na+ + CO3-2 = NaCO3-
-     log_k           1.270
-     delta_h         8.910 kcal
+     log_k 1.27
+     delta_h 8.91 kcal
 
 Na+ + HCO3- = NaHCO3
-     log_k           -0.25
+     log_k -0.25
 
 Na+ + SO4-2 = NaSO4-
-     log_k           0.700
-     delta_h         1.120 kcal
+     log_k 0.7
+     delta_h 1.12 kcal
 
 Na+ + HPO4-2 = NaHPO4-
-        log_k           0.29
+        log_k 0.29
 
 Na+ + F- = NaF
-        log_k           -0.240
+        log_k -0.24
 
 K+ + OH- = KOH
-     log_k           -14.460
+     log_k -14.46
 
 K+ + SO4-2 = KSO4-
-     log_k           0.850
-     delta_h         2.250 kcal
-     -analytic       3.106  0.0   -673.6
+     log_k 0.85
+     delta_h 2.25 kcal
+     -analytic 3.106 0 -673.6
 
 K+ + HPO4-2 = KHPO4-
-        log_k           0.29
+        log_k 0.29
 
-Fe+2 + 2H2O = FeOH+ + H3O+
-     log_k           -9.500
-     delta_h         13.200 kcal
+Fe+2 + 2 H2O = FeOH+ + H3O+
+     log_k -9.5
+     delta_h 13.2 kcal
 
 Fe+2 + Cl- = FeCl+
-     log_k           0.140
+     log_k 0.14
 
 Fe+2 + CO3-2 = FeCO3
-     log_k           4.380
+     log_k 4.38
 
 Fe+2 + HCO3- = FeHCO3+
-     log_k           2.0
+     log_k 2
 
 Fe+2 + SO4-2 = FeSO4
-     log_k           2.250
-     delta_h         3.230 kcal
+     log_k 2.25
+     delta_h 3.23 kcal
 
 Fe+2 + HSO4- = FeHSO4+
-     log_k           1.08
+     log_k 1.08
 
-Fe+2 + 2HS- = Fe(HS)2
-     log_k           8.95
+Fe+2 + 2 HS- = Fe(HS)2
+     log_k 8.95
 
-Fe+2 + 3HS- = Fe(HS)3-
-     log_k           10.987
+Fe+2 + 3 HS- = Fe(HS)3-
+     log_k 10.987
 
 Fe+2 + HPO4-2 = FeHPO4
-        log_k           3.6
+        log_k 3.6
 
 Fe+2 + H2PO4- = FeH2PO4+
-        log_k           2.7
+        log_k 2.7
 
 Fe+2 + F- = FeF+
-        log_k           1.000
+        log_k 1
 
 Fe+2 = Fe+3 + e-
-        log_k           -13.020
-        delta_h 9.680   kcal
-        -gamma    9.0000    0.0000
+        log_k -13.02
+        delta_h 9.68 kcal
+        -gamma 9 0
 
-Fe+3 + 2H2O = FeOH+2 + H3O+
-        log_k           -2.19
-        delta_h 10.4    kcal
+Fe+3 + 2 H2O = FeOH+2 + H3O+
+        log_k -2.19
+        delta_h 10.4 kcal
 
-Fe+3 + 4H2O = Fe(OH)2+ + 2 H3O+
-        log_k           -5.67
-        delta_h 17.1    kcal
+Fe+3 + 4 H2O = Fe(OH)2+ + 2 H3O+
+        log_k -5.67
+        delta_h 17.1 kcal
 
 Fe+3 + 6 H2O = Fe(OH)3 + 3 H3O+
-        log_k           -12.56
-        delta_h 24.8    kcal
+        log_k -12.56
+        delta_h 24.8 kcal
 
 Fe+3 + 8 H2O = Fe(OH)4- + 4 H3O+
-        log_k           -21.6
-        delta_h 31.9    kcal
+        log_k -21.6
+        delta_h 31.9 kcal
 
 2 Fe+3 + 4 H2O = Fe2(OH)2+4 + 2 H3O+
-        log_k           -2.95
-        delta_h 13.5    kcal
+        log_k -2.95
+        delta_h 13.5 kcal
 
 3 Fe+3 + 8 H2O = Fe3(OH)4+5 + 4 H3O+
-        log_k           -6.3
-        delta_h 14.3    kcal
+        log_k -6.3
+        delta_h 14.3 kcal
 
 Fe+3 + Cl- = FeCl+2
-        log_k           1.48
-        delta_h 5.6     kcal
+        log_k 1.48
+        delta_h 5.6 kcal
 
 Fe+3 + 2 Cl- = FeCl2+
-        log_k           2.13
+        log_k 2.13
 
 Fe+3 + 3 Cl- = FeCl3
-        log_k           1.13
+        log_k 1.13
 
 Fe+3 + SO4-2 = FeSO4+
-        log_k           4.04
-        delta_h 3.91    kcal
+        log_k 4.04
+        delta_h 3.91 kcal
 
 Fe+3 + HSO4- = FeHSO4+2
-        log_k           2.48
+        log_k 2.48
 
 Fe+3 + 2 SO4-2 = Fe(SO4)2-
-        log_k           5.38
-        delta_h 4.60            kcal
+        log_k 5.38
+        delta_h 4.6 kcal
 
 Fe+3 + HPO4-2 = FeHPO4+
-        log_k           5.43
-        delta_h 5.76            kcal
+        log_k 5.43
+        delta_h 5.76 kcal
 
 Fe+3 + H2PO4- = FeH2PO4+2
-        log_k           5.43
+        log_k 5.43
 
 Fe+3 + F- = FeF+2
-        log_k           6.2
-        delta_h 2.7             kcal
+        log_k 6.2
+        delta_h 2.7 kcal
 
 Fe+3 + 2 F- = FeF2+
-        log_k           10.8
-        delta_h 4.8             kcal
+        log_k 10.8
+        delta_h 4.8 kcal
 
 Fe+3 + 3 F- = FeF3
-        log_k           14.0
-        delta_h 5.4             kcal
+        log_k 14
+        delta_h 5.4 kcal
 
-Al+3 + 2H2O = AlOH+2 + H3O+
-        log_k           -5.00
-        delta_h 11.49   kcal
-        -analytic       -38.253        0.0          -656.27        14.327
+Al+3 + 2 H2O = AlOH+2 + H3O+
+        log_k -5
+        delta_h 11.49 kcal
+        -analytic -38.253 0 -656.27 14.327
 
 Al+3 + 4 H2O = Al(OH)2+ + 2 H3O+
-        log_k           -10.1
-        delta_h 26.90           kcal
-        -analytic       88.500        0.0          -9391.6       -27.121
+        log_k -10.1
+        delta_h 26.9 kcal
+        -analytic 88.5 0 -9391.6 -27.121
 
 Al+3 + 6 H2O = Al(OH)3 + 3 H3O+
-        log_k           -16.9
-        delta_h 39.89           kcal
-        -analytic       226.374       0.0          -18247.8      -73.597
+        log_k -16.9
+        delta_h 39.89 kcal
+        -analytic 226.374 0 -18247.8 -73.597
 
 Al+3 + 8 H2O = Al(OH)4- + 4 H3O+
-        log_k           -22.7
-        delta_h 42.30           kcal
-        -analytic       51.578        0.0          -11168.9      -14.865
+        log_k -22.7
+        delta_h 42.3 kcal
+        -analytic 51.578 0 -11168.9 -14.865
 
 Al+3 + SO4-2 = AlSO4+
-        log_k           3.5
+        log_k 3.5
         delta_h 2.29 kcal
 
-Al+3 + 2SO4-2 = Al(SO4)2-
-        log_k           5.0
+Al+3 + 2 SO4-2 = Al(SO4)2-
+        log_k 5
         delta_h 3.11 kcal
 
 Al+3 + HSO4- = AlHSO4+2
-        log_k           0.46
+        log_k 0.46
 
 Al+3 + F- = AlF+2
-        log_k           7.000
-        delta_h 1.060   kcal
+        log_k 7
+        delta_h 1.06 kcal
 
 Al+3 + 2 F- = AlF2+
-        log_k           12.700
-        delta_h 1.980   kcal
+        log_k 12.7
+        delta_h 1.98 kcal
 
 Al+3 + 3 F- = AlF3
-        log_k           16.800
-        delta_h 2.160   kcal
+        log_k 16.8
+        delta_h 2.16 kcal
 
 Al+3 + 4 F- = AlF4-
-        log_k           19.400
-        delta_h 2.200   kcal
+        log_k 19.4
+        delta_h 2.2 kcal
 
 Al+3 + 5 F- = AlF5-2
-        log_k           20.600
-        delta_h 1.840   kcal
+        log_k 20.6
+        delta_h 1.84 kcal
 
 Al+3 + 6 F- = AlF6-3
-        log_k           20.600
-        delta_h -1.670  kcal
+        log_k 20.6
+        delta_h -1.67 kcal
 
 H4SiO4 + H2O = H3SiO4- + H3O+
-        log_k           -9.83
-        delta_h 6.12            kcal
-        -analytic       -302.3724     -0.050698      15669.69      108.18466    -1119669.0
+        log_k -9.83
+        delta_h 6.12 kcal
+        -analytic -302.3724 -0.050698 15669.69 108.18466 -1119669
 
-H4SiO4 + 2H2O= H2SiO4-2 + 2 H3O+
-        log_k           -23.0
-        delta_h 17.6            kcal
-        -analytic       -294.0184     -0.072650      11204.49      108.18466    -1119669.0
+H4SiO4 + 2 H2O = H2SiO4-2 + 2 H3O+
+        log_k -23
+        delta_h 17.6 kcal
+        -analytic -294.0184 -0.07265 11204.49 108.18466 -1119669
 
 H4SiO4 + 4 H3O+ + 6 F- = SiF6-2 + 8 H2O
-        log_k           30.180
-        delta_h -16.260         kcal
+        log_k 30.18
+        delta_h -16.26 kcal
 PHASES
 Calcite
      CaCO3 = CO3-2 + Ca+2
-     log_k           -8.480
-     delta_h         -2.297 kcal
-     -analytic       -171.9065     -0.077993      2839.319      71.595
+     log_k -8.48
+     delta_h -2.297 kcal
+     -analytic -171.9065 -0.077993 2839.319 71.595
 
 Dolomite
         CaMg(CO3)2 = Ca+2 + Mg+2 + 2 CO3-2
-        log_k           -17.090
+        log_k -17.09
         delta_h -9.436 kcal
 
 Siderite
         FeCO3 = Fe+2 + CO3-2
-        log_k           -10.890
-        delta_h -2.480 kcal
+        log_k -10.89
+        delta_h -2.48 kcal
 
 Gypsum
      CaSO4:2H2O = Ca+2 + SO4-2 + 2 H2O
-     log_k           -4.580
-     delta_h         -0.109 kcal
-     -analytic       68.2401       0.0          -3221.51      -25.0627
+     log_k -4.58
+     delta_h -0.109 kcal
+     -analytic 68.2401 0 -3221.51 -25.0627
 
 Anhydrite
      CaSO4 = Ca+2 + SO4-2
-     log_k           -4.360
-     delta_h         -1.710 kcal
-     -analytic       197.52        0.0          -8669.8       -69.835
+     log_k -4.36
+     delta_h -1.71 kcal
+     -analytic 197.52 0 -8669.8 -69.835
 
 Hydroxyapatite
-        Ca5(PO4)3OH + 4 H3O+ = 5H2O + 3 HPO4-2 + 5 Ca+2
-        log_k           -3.421
+        Ca5(PO4)3OH + 4 H3O+ = 5 H2O + 3 HPO4-2 + 5 Ca+2
+        log_k -3.421
         delta_h -36.155 kcal
 
 Fluorite
         CaF2 = Ca+2 + 2 F-
-        log_k           -10.600
-        delta_h 4.690 kcal
-        -analytic       66.348        0.0          -4298.2       -25.271
+        log_k -10.6
+        delta_h 4.69 kcal
+        -analytic 66.348 0 -4298.2 -25.271
 
 SiO2(a)
         SiO2 + 2 H2O = H4SiO4
-        log_k           -2.710
-        delta_h 3.340 kcal
-        -analytic       -0.26          0.0          -731.0
+        log_k -2.71
+        delta_h 3.34 kcal
+        -analytic -0.26 0 -731
 
 Chalcedony
         SiO2 + 2 H2O = H4SiO4
-        log_k           -3.550
-        delta_h 4.720 kcal
-        -analytic       -0.09          0.0          -1032.0
+        log_k -3.55
+        delta_h 4.72 kcal
+        -analytic -0.09 0 -1032
 
 Quartz
         SiO2 + 2 H2O = H4SiO4
-        log_k           -3.980
-        delta_h 5.990 kcal
-        -analytic       0.41          0.0          -1309.0
+        log_k -3.98
+        delta_h 5.99 kcal
+        -analytic 0.41 0 -1309
 
 Gibbsite
         Al(OH)3 + 3 H3O+ = Al+3 + 6 H2O
-        log_k           8.110
-        delta_h -22.800 kcal
+        log_k 8.11
+        delta_h -22.8 kcal
 
 Al(OH)3(a)
         Al(OH)3 + 3 H3O+ = Al+3 + 6 H2O
-        log_k           10.800
-        delta_h -26.500 kcal
+        log_k 10.8
+        delta_h -26.5 kcal
 
 Kaolinite
-        Al2Si2O5(OH)4 + 6 H3O+ = 7H2O + 2 H4SiO4 + 2 Al+3
-        log_k           7.435
-        delta_h -35.300 kcal
+        Al2Si2O5(OH)4 + 6 H3O+ = 7 H2O + 2 H4SiO4 + 2 Al+3
+        log_k 7.435
+        delta_h -35.3 kcal
 
 Albite
         NaAlSi3O8 + 8 H2O = Na+ + Al(OH)4- + 3 H4SiO4
-        log_k           -18.002
+        log_k -18.002
         delta_h 25.896 kcal
 
 Anorthite
         CaAl2Si2O8 + 8 H2O = Ca+2 + 2 Al(OH)4- + 2 H4SiO4
-        log_k           -19.714
-        delta_h 11.580 kcal
+        log_k -19.714
+        delta_h 11.58 kcal
 
 K-feldspar
         KAlSi3O8 + 8 H2O = K+ + Al(OH)4- + 3 H4SiO4
-        log_k           -20.573
-        delta_h 30.820  kcal
+        log_k -20.573
+        delta_h 30.82 kcal
 
 K-mica
-        KAl3Si3O10(OH)2 + 10 H3O+ = K+ + 3 Al+3 + 3 H4SiO4 + 10H2O
-        log_k           12.703
+        KAl3Si3O10(OH)2 + 10 H3O+ = K+ + 3 Al+3 + 3 H4SiO4 + 10 H2O
+        log_k 12.703
         delta_h -59.376 kcal
 
 Chlorite(14A)
-        Mg5Al2Si3O10(OH)8 + 16 H3O+ = 5Mg+2 + 2Al+3 + 3H4SiO4 + 22H2O
-        log_k           68.38
+        Mg5Al2Si3O10(OH)8 + 16 H3O+ = 5 Mg+2 + 2 Al+3 + 3 H4SiO4 + 22 H2O
+        log_k 68.38
         delta_h -151.494 kcal
 
 Ca-Montmorillonite
-        Ca0.165Al2.33Si3.67O10(OH)2 + 14 H2O = 0.165Ca+2 + 2.33 Al(OH)4- + 3.67 H4SiO4 + 2 H3O+
-        log_k           -45.027
-        delta_h 58.373  kcal
+        Ca0.165Al2.33Si3.67O10(OH)2 + 14 H2O = 0.165 Ca+2 + 2.33 Al(OH)4- + 3.67 H4SiO4 + 2 H3O+
+        log_k -45.027
+        delta_h 58.373 kcal
 
 Talc
-        Mg3Si4O10(OH)2 + 4 H2O + 6 H3O+ = 3 Mg+2 + 4 H4SiO4 + 6H2O
-        log_k           21.399
+        Mg3Si4O10(OH)2 + 4 H2O + 6 H3O+ = 3 Mg+2 + 4 H4SiO4 + 6 H2O
+        log_k 21.399
         delta_h -46.352 kcal
 
 Illite
-        K0.6Mg0.25Al2.3Si3.5O10(OH)2 + 12.4H2O = 0.6K+ + 0.25Mg+2 + 2.3Al(OH)4- + 3.5H4SiO4 + 1.2H3O+
-        log_k           -40.267
+        K0.6Mg0.25Al2.3Si3.5O10(OH)2 + 12.4 H2O = 0.6 K+ + 0.25 Mg+2 + 2.3 Al(OH)4- + 3.5 H4SiO4 + 1.2 H3O+
+        log_k -40.267
         delta_h 54.684 kcal
 
 Chrysotile
-        Mg3Si2O5(OH)4 + 6 H3O+ = 7H2O + 2 H4SiO4 + 3 Mg+2
-        log_k           32.200
-        delta_h -46.800 kcal
-        -analytic       13.248        0.0          10217.1       -6.1894
+        Mg3Si2O5(OH)4 + 6 H3O+ = 7 H2O + 2 H4SiO4 + 3 Mg+2
+        log_k 32.2
+        delta_h -46.8 kcal
+        -analytic 13.248 0 10217.1 -6.1894
 
 Sepiolite
-        Mg2Si3O7.5OH:3H2O + 4 H3O+ + 0.5H2O = 2 Mg+2 + 3 H4SiO4 + 4H2O
-        log_k           15.760
-        delta_h -10.700 kcal
+        Mg2Si3O7.5OH:3H2O + 4 H3O+ + 0.5 H2O = 2 Mg+2 + 3 H4SiO4 + 4 H2O
+        log_k 15.76
+        delta_h -10.7 kcal
 
 Sepiolite(d)
-        Mg2Si3O7.5OH:3H2O + 4 H3O+ + 0.5H2O = 2 Mg+2 + 3 H4SiO4 + 4H2O
-        log_k           18.660
+        Mg2Si3O7.5OH:3H2O + 4 H3O+ + 0.5 H2O = 2 Mg+2 + 3 H4SiO4 + 4 H2O
+        log_k 18.66
 
 Hematite
         Fe2O3 + 6 H3O+ = 2 Fe+3 + 9 H2O
-        log_k           -4.008
+        log_k -4.008
         delta_h -30.845 kcal
 
 Goethite
         FeOOH + 3 H3O+ = Fe+3 + 5 H2O
-        log_k           -1.000
-        delta_h         -14.48 kcal
+        log_k -1
+        delta_h -14.48 kcal
 
 Fe(OH)3(a)
         Fe(OH)3 + 3 H3O+ = Fe+3 + 6 H2O
-        log_k           4.891
+        log_k 4.891
 
 Pyrite
-     FeS2 + 2H3O+ + 2e- = Fe+2 + 2HS- + 2H2O
-     log_k           -18.479
-     delta_h         11.300 kcal
+     FeS2 + 2 H3O+ + 2 e- = Fe+2 + 2 HS- + 2 H2O
+     log_k -18.479
+     delta_h 11.3 kcal
 
 FeS(ppt)
         FeS + H3O+ = Fe+2 + HS- + H2O
-        log_k           -3.915
+        log_k -3.915
 
 Mackinawite
         FeS + H3O+ = Fe+2 + HS- + H2O
-        log_k           -4.648
+        log_k -4.648
 
 Sulfur
-        S + 2 H3O+ + 2e- = H2S + 2H2O
-        log_k           4.882
+        S + 2 H3O+ + 2 e- = H2S + 2 H2O
+        log_k 4.882
         delta_h -9.5 kcal
 
 Vivianite
         Fe3(PO4)2:8H2O = 3 Fe+2 + 2 PO4-3 + 8 H2O
-        log_k           -36.000
+        log_k -36
 
 Halite
-        NaCl = Na+ + Cl- 
-        log_k           1.582
+        NaCl = Na+ + Cl-
+        log_k 1.582
         delta_h 0.918 kcal
 
 CO2(g)
      CO2(g) = CO2
-     log_k           -1.468
-     delta_h         -4.776 kcal
-     -analytic       108.3865      0.01985076   -6919.53      -40.45154      669365.0
+     log_k -1.468
+     delta_h -4.776 kcal
+     -analytic 108.3865 0.01985076 -6919.53 -40.45154 669365
 
 O2(g)
      O2 = O2
 #	log_k	   -2.960
 #	delta_h -1.844  kcal
 	 # log K from llnl.dat  Dec 8, 2010
-	log_k	   -2.8983
-	-analytic -7.5001e+000 7.8981e-003 0.0000e+000 0.0000e+000 2.0027e+005     
+	log_k -2.8983
+	-analytic -7.5001e+0 7.8981e-3 0e+0 0e+0 2.0027e+5
 
 H2(g)
      H2 = H2
-     log_k           -3.150
-     delta_h         -1.759 kcal
+     log_k -3.15
+     delta_h -1.759 kcal
 
 H2O(g)
      H2O = H2O
-     log_k           1.51
-     delta_h         -44.03 kJ
+     log_k 1.51
+     delta_h -44.03 kJ
 
 N2(g)
      N2 = N2
-     log_k           -3.260
-     delta_h         -1.358 kcal
+     log_k -3.26
+     delta_h -1.358 kcal
 
 H2S(g)
      H2S = H2S
-     log_k           -0.997
-     delta_h         -4.570 kcal
+     log_k -0.997
+     delta_h -4.57 kcal
 
 CH4(g)
      CH4 = CH4
-     log_k           -2.860
-     delta_h         -3.373 kcal
+     log_k -2.86
+     delta_h -3.373 kcal
 
 NH3(g)
      NH3 = NH3
-     log_k           1.770
-     delta_h         -8.170 kcal
+     log_k 1.77
+     delta_h -8.17 kcal
 
 Melanterite
         FeSO4:7H2O = 7 H2O + Fe+2 + SO4-2
-        log_k           -2.209
-        delta_h 4.910           kcal
-        -analytic       1.447        -0.004153      0.0           0.0          -214949.0
+        log_k -2.209
+        delta_h 4.91 kcal
+        -analytic 1.447 -0.004153 0 0 -214949
 
 Alunite
-        KAl3(SO4)2(OH)6 + 6 H3O+ = K+ + 3 Al+3 + 2 SO4-2 + 12H2O
-        log_k           -1.400
-        delta_h -50.250 kcal
+        KAl3(SO4)2(OH)6 + 6 H3O+ = K+ + 3 Al+3 + 2 SO4-2 + 12 H2O
+        log_k -1.4
+        delta_h -50.25 kcal
 
 Jarosite-K
         KFe3(SO4)2(OH)6 + 6 H3O+ = 3 Fe+3 + 12 H2O + K+ + 2 SO4-2
-        log_k           -9.210
-        delta_h -31.280 kcal
+        log_k -9.21
+        delta_h -31.28 kcal
 
 EXCHANGE_MASTER_SPECIES
-        X       X-
+        X X-
 EXCHANGE_SPECIES
         X- = X-
-        log_k           0.0
+        log_k 0
 
         Na+ + X- = NaX
-        log_k   0.0
-        -gamma  4.0     0.075
+        log_k 0
+        -gamma 4 0.075
 
         K+ + X- = KX
-        log_k   0.7
-        -gamma  3.5     0.015
-        delta_h  -4.3   # Jardine & Sparks, 1984
+        log_k 0.7
+        -gamma 3.5 0.015
+        delta_h -4.3 # Jardine & Sparks, 1984
 
         NH4+ + X- = NH4X
-        log_k   0.6
-        -gamma  2.5     0.0
-        delta_h  -2.4   # Laudelout et al., 1968
+        log_k 0.6
+        -gamma 2.5 0
+        delta_h -2.4 # Laudelout et al., 1968
 
-        Ca+2 + 2X- = CaX2
-        log_k   0.8
-        -gamma  5.0     0.165
-        delta_h  7.2    # Van Bladel & Gheyl, 1980
+        Ca+2 + 2 X- = CaX2
+        log_k 0.8
+        -gamma 5 0.165
+        delta_h 7.2 # Van Bladel & Gheyl, 1980
 
-        Mg+2 + 2X- = MgX2
-        log_k   0.6
-        -gamma  5.5     0.2
-        delta_h  7.4    # Laudelout et al., 1968
+        Mg+2 + 2 X- = MgX2
+        log_k 0.6
+        -gamma 5.5 0.2
+        delta_h 7.4 # Laudelout et al., 1968
 
-        Fe+2 + 2X- = FeX2
-        log_k   0.44
-        -gamma  6.0     0.0
+        Fe+2 + 2 X- = FeX2
+        log_k 0.44
+        -gamma 6 0
 
-        Al+3 + 3X- = AlX3
-        log_k   0.41
-        -gamma  9.0     0.0
+        Al+3 + 3 X- = AlX3
+        log_k 0.41
+        -gamma 9 0
 
-        AlOH+2 + 2X- = AlOHX2
-        log_k   0.89
-        -gamma  0.0     0.0
+        AlOH+2 + 2 X- = AlOHX2
+        log_k 0.89
+        -gamma 0 0
 
 SURFACE_MASTER_SPECIES
-        Hfo_s  Hfo_sOH
-        Hfo_w  Hfo_wOH
+        Hfo_s Hfo_sOH
+        Hfo_w Hfo_wOH
 
 SURFACE_SPECIES
 #   All surface data from
@@ -743,24 +747,24 @@ SURFACE_SPECIES
 #   strong binding site--Hfo_s,
 
         Hfo_sOH = Hfo_sOH
-        log_k  0.0
+        log_k 0
 
-        Hfo_sOH  + H3O+ = Hfo_sOH2+ + H2O
-        log_k  7.29    # = pKa1,int
+        Hfo_sOH + H3O+ = Hfo_sOH2+ + H2O
+        log_k 7.29 # = pKa1,int
 
         Hfo_sOH + H2O = Hfo_sO- + H3O+
-        log_k  -8.93   # = -pKa2,int
+        log_k -8.93 # = -pKa2,int
 
 #   weak binding site--Hfo_w
 
         Hfo_wOH = Hfo_wOH
-        log_k  0.0
+        log_k 0
 
-        Hfo_wOH  + H3O+ = Hfo_wOH2+ + H2O
-        log_k  7.29    # = pKa1,int
+        Hfo_wOH + H3O+ = Hfo_wOH2+ + H2O
+        log_k 7.29 # = pKa1,int
 
         Hfo_wOH + H2O = Hfo_wO- + H3O+
-        log_k  -8.93   # = -pKa2,int
+        log_k -8.93 # = -pKa2,int
 
 ###############################################
 #             CATIONS                         #
@@ -770,7 +774,7 @@ SURFACE_SPECIES
 #
 #   Calcium
         Hfo_sOH + Ca+2 = Hfo_sOHCa+2
-        log_k  4.97
+        log_k 4.97
 
         Hfo_wOH + Ca+2 + H2O = Hfo_wOCa+ + H3O+
         log_k -5.85
@@ -789,12 +793,12 @@ SURFACE_SPECIES
 
 # Iron, strong site: Appelo, Van der Weiden, Tournassat & Charlet, subm.
          Hfo_sOH + Fe+2 + H2O = Hfo_sOFe+ + H3O+
-         log_k   -0.95
+         log_k -0.95
 # Iron, weak site: Liger et al., GCA 63, 2939, re-optimized for D&M
          Hfo_wOH + Fe+2 + H2O = Hfo_wOFe+ + H3O+
          log_k -2.98
 
-         Hfo_wOH + Fe+2 + 3H2O = Hfo_wOFeOH + 2H3O+
+         Hfo_wOH + Fe+2 + 3 H2O = Hfo_wOFeOH + 2 H3O+
          log_k -11.55
 
 ###############################################
@@ -804,38 +808,38 @@ SURFACE_SPECIES
 #   Anions from table 10.6
 #
 #   Phosphate
-        Hfo_wOH + PO4-3 + 3 H3O+ = Hfo_wH2PO4 + 4H2O
-        log_k   31.29
+        Hfo_wOH + PO4-3 + 3 H3O+ = Hfo_wH2PO4 + 4 H2O
+        log_k 31.29
 
-        Hfo_wOH + PO4-3 + 2 H3O+ = Hfo_wHPO4- + 3H2O
-        log_k   25.39
+        Hfo_wOH + PO4-3 + 2 H3O+ = Hfo_wHPO4- + 3 H2O
+        log_k 25.39
 
-        Hfo_wOH + PO4-3 + H3O+ = Hfo_wPO4-2 + 2H2O
-        log_k   17.72
+        Hfo_wOH + PO4-3 + H3O+ = Hfo_wPO4-2 + 2 H2O
+        log_k 17.72
 #
 #   Anions from table 10.7
 #
 #   Sulfate
-        Hfo_wOH + SO4-2 + H3O+ = Hfo_wSO4- + 2H2O
-        log_k   7.78
+        Hfo_wOH + SO4-2 + H3O+ = Hfo_wSO4- + 2 H2O
+        log_k 7.78
 
         Hfo_wOH + SO4-2 = Hfo_wOHSO4-2
-        log_k   0.79
+        log_k 0.79
 #
 #   Derived constants table 10.10
 #
-        Hfo_wOH + F- + H3O+ = Hfo_wF + 2H2O
-        log_k   8.7
+        Hfo_wOH + F- + H3O+ = Hfo_wF + 2 H2O
+        log_k 8.7
 
         Hfo_wOH + F- = Hfo_wOHF-
-        log_k   1.6
+        log_k 1.6
 #
 # Carbonate: Van Geen et al., 1994 reoptimized for HFO
 # 0.15 g HFO/L has 0.344 mM sites == 2 g of Van Geen's Goethite/L
 #
 #        Hfo_wOH + CO3-2 + H3O+ = Hfo_wCO3- + 2H2O
 #        log_k   12.56
-# 
+#
 #        Hfo_wOH + CO3-2 + 2 H3O+= Hfo_wHCO3 + 3 H2O
 #        log_k   20.62
 
@@ -850,641 +854,641 @@ SURFACE_SPECIES
 ###############################################################################################
 SOLUTION_MASTER_SPECIES
 ###############################################################################################
-D            D2O            0       D               2
-D(1)         D2O            0       D  
-D(0)         HD             0       D  
-T            HTO            0       T               3
-T(1)         HTO            0       T
-T(0)         HT             0       T
-[18O]        H2[18O]        0       [18O]           18
-[18O](-2)    H2[18O]        0       [18O]           18
-[18O](0)     O[18O]         0       [18O]           18
-[13C]        [13C]O2        0       [13C]           13
-[13C](4)     [13C]O2        0       [13C]      
-[13C](-4)    [13C]H4        0       [13C]
-[14C]        [14C]O2        0       [14C]           14
-[14C](4)     [14C]O2        0       [14C]     
-[14C](-4)    [14C]H4        0       [14C]     
-[34S]        [34S]O4-2      0       [34S]           33.967
-[34S](6)     [34S]O4-2      0       [34S]
-[34S](-2)    H[34S]-        0       [34S]
-[15N]        [15N]O3-       0       [15N]           15.00010897312
-[15N](5)     [15N]O3-       0       [15N]
-[15N](3)     [15N]O2-       0       [15N]
-[15N](0)     N[15N]         0       [15N]
-[15N](-3)    [15N]H4+       0       [15N]
+D D2O 0 D 2
+D(1) D2O 0 D
+D(0) HD 0 D
+T HTO 0 T 3
+T(1) HTO 0 T
+T(0) HT 0 T
+[18O] H2[18O] 0 [18O] 18
+[18O](-2) H2[18O] 0 [18O] 18
+[18O](0) O[18O] 0 [18O] 18
+[13C] [13C]O2 0 [13C] 13
+[13C](4) [13C]O2 0 [13C]
+[13C](-4) [13C]H4 0 [13C]
+[14C] [14C]O2 0 [14C] 14
+[14C](4) [14C]O2 0 [14C]
+[14C](-4) [14C]H4 0 [14C]
+[34S] [34S]O4-2 0 [34S] 33.967
+[34S](6) [34S]O4-2 0 [34S]
+[34S](-2) H[34S]- 0 [34S]
+[15N] [15N]O3- 0 [15N] 15.00010897312
+[15N](5) [15N]O3- 0 [15N]
+[15N](3) [15N]O2- 0 [15N]
+[15N](0) N[15N] 0 [15N]
+[15N](-3) [15N]H4+ 0 [15N]
 ###############################################################################################
 ISOTOPES
 ###############################################################################################
 H
-     -isotope        D       permil  155.76e-6               # VSMOW (Clark and Fritz, 1997)
-     -isotope        T       TU      1e-18                   # Solomon and Cook, in eds, Cook and Herczeg, 2000
+     -isotope D permil 155.76e-6 # VSMOW (Clark and Fritz, 1997)
+     -isotope T TU 1e-18 # Solomon and Cook, in eds, Cook and Herczeg, 2000
 H(0)
-     -isotope        D(0)    permil  155.76e-6               # VSMOW (Clark and Fritz, 1997)
-     -isotope        T(0)    TU      1e-18                   # Solomon and Cook, in eds, Cook and Herczeg, 2000
+     -isotope D(0) permil 155.76e-6 # VSMOW (Clark and Fritz, 1997)
+     -isotope T(0) TU 1e-18 # Solomon and Cook, in eds, Cook and Herczeg, 2000
                                                              # 1 THO in 10^18 H2O
 #     -isotope        T       pCi/L   3.125e-18               #
 #1e-18/3.2 = T/mol H2O
-C       
-     -isotope        [13C]   permil  0.0111802               # VPDB, Vienna Pee Dee Belemnite
+C
+     -isotope [13C] permil 0.0111802 # VPDB, Vienna Pee Dee Belemnite
                                                              # Chang and Li, 1990, Chinese Science Bulletin
-     -isotope        [13C](4)        permil  0.0111802       # VPDB, Vienna Pee Dee Belemnite
+     -isotope [13C](4) permil 0.0111802 # VPDB, Vienna Pee Dee Belemnite
                                                              # Chang and Li, 1990, Chinese Science Bulletin
-     -isotope        [13C](-4)       permil  0.0111802       # VPDB, Vienna Pee Dee Belemnite
-     -isotope        [14C]           pmc     1.175887709e-12 # Mole fraction of 14C in Modern Carbon
-     -isotope        [14C](4)        pmc     1.175887709e-12 # Mole fraction of 14C in Modern Carbon
+     -isotope [13C](-4) permil 0.0111802 # VPDB, Vienna Pee Dee Belemnite
+     -isotope [14C] pmc 1.175887709e-12 # Mole fraction of 14C in Modern Carbon
+     -isotope [14C](4) pmc 1.175887709e-12 # Mole fraction of 14C in Modern Carbon
                                                              # 13.56 Modern Carbon dpm (Kalin, in eds, Cook and Herczeg, 2000)
-     -isotope        [14C](-4)       pmc     1.175887709e-12 # Mole fraction of 14C in Modern Carbon
-C(4)    
-     -isotope        [13C](4)        permil  0.0111802       # VPDB, Vienna Pee Dee Belemnite
+     -isotope [14C](-4) pmc 1.175887709e-12 # Mole fraction of 14C in Modern Carbon
+C(4)
+     -isotope [13C](4) permil 0.0111802 # VPDB, Vienna Pee Dee Belemnite
                                                              # Chang and Li, 1990, Chinese Science Bulletin
-     -isotope        [14C](4)        pmc     1.175887709e-12 # Mole fraction of 14C in Modern Carbon
+     -isotope [14C](4) pmc 1.175887709e-12 # Mole fraction of 14C in Modern Carbon
                                                              # 13.56 Modern Carbon dpm (Kalin, in eds, Cook and Herczeg, 2000)
                                                              # 13.56 Modern Carbon dpm (Kalin, in eds, Cook and Herczeg, 2000)
-C(-4)    
-     -isotope        [13C](-4)       permil  0.0111802       # VPDB, Vienna Pee Dee Belemnite
-     -isotope        [14C](-4)       pmc     1.175887709e-12 # Mole fraction of 14C in Modern Carbon
+C(-4)
+     -isotope [13C](-4) permil 0.0111802 # VPDB, Vienna Pee Dee Belemnite
+     -isotope [14C](-4) pmc 1.175887709e-12 # Mole fraction of 14C in Modern Carbon
      # 14C calculation
      #
      # lambda = ln(2)/(5730 yrs * 3.15576e7 sec/yr)
-     # mole/g carbon = -(dn/dt)/lambda = 0.226 dps / 3.8332476e-12 / 6.022136736e23 
+     # mole/g carbon = -(dn/dt)/lambda = 0.226 dps / 3.8332476e-12 / 6.022136736e23
      # mole C/g C NBS Oxalic Acid with 13C = -19.3:  0.08325783313
      # mole 14C/mol Modern Carbon mol/g carbon/ (mole C/g C) = 1.175887709e-12
      #
 O
-     -isotope        [18O]           permil  2005.2e-6       # VSMOW (Clark and Fritz, 1997)
-     -isotope        [18O](0)        permil  2005.2e-6       # VSMOW (Clark and Fritz, 1997)
+     -isotope [18O] permil 2005.2e-6 # VSMOW (Clark and Fritz, 1997)
+     -isotope [18O](0) permil 2005.2e-6 # VSMOW (Clark and Fritz, 1997)
 O(0)
-     -isotope        [18O](0)        permil  2005.2e-6       # VSMOW (Clark and Fritz, 1997)
+     -isotope [18O](0) permil 2005.2e-6 # VSMOW (Clark and Fritz, 1997)
 
 S
                                                               # Coplen and others, 2002
-     -isotope        [34S]           permil  0.04416264       # VCDT, Vienna Canyon Diablo Troilite
-     -isotope        [34S](6)        permil  0.04416264       # VCDT
-     -isotope        [34S](-2)       permil  0.04416264       # VCDT
+     -isotope [34S] permil 0.04416264 # VCDT, Vienna Canyon Diablo Troilite
+     -isotope [34S](6) permil 0.04416264 # VCDT
+     -isotope [34S](-2) permil 0.04416264 # VCDT
 S(6)
-     -isotope        [34S](6)        permil  0.04416264       # VCDT
+     -isotope [34S](6) permil 0.04416264 # VCDT
 S(-2)
-     -isotope        [34S](-2)       permil  0.04416264       # VCDT
+     -isotope [34S](-2) permil 0.04416264 # VCDT
 N
                                                               # Coplen and others, 2002
-     -isotope        [15N]           permil  0.003676867      # Air
-     -isotope        [15N](5)        permil  0.003676867      # Air
-     -isotope        [15N](3)        permil  0.003676867      # Air
-     -isotope        [15N](0)        permil  0.003676867      # Air
-     -isotope        [15N](-3)       permil  0.003676867      # Air
+     -isotope [15N] permil 0.003676867 # Air
+     -isotope [15N](5) permil 0.003676867 # Air
+     -isotope [15N](3) permil 0.003676867 # Air
+     -isotope [15N](0) permil 0.003676867 # Air
+     -isotope [15N](-3) permil 0.003676867 # Air
 N(5)
-     -isotope        [15N](5)        permil  0.003676867      # Air
+     -isotope [15N](5) permil 0.003676867 # Air
 N(3)
-     -isotope        [15N](3)        permil  0.003676867      # Air
+     -isotope [15N](3) permil 0.003676867 # Air
 N(0)
-     -isotope        [15N](0)        permil  0.003676867      # Air
+     -isotope [15N](0) permil 0.003676867 # Air
 N(-3)
-     -isotope        [15N](-3)       permil  0.003676867      # Air
+     -isotope [15N](-3) permil 0.003676867 # Air
 ###############################################################################################
 ISOTOPE_RATIOS
 ###############################################################################################
 #
 #  Total aqueous ratios
 #
-        R(D)                    D
-        R(T)                    T
-        R(18O)                  [18O]
-        R(13C)                  [13C]
-        R(14C)                  [14C]
-        R(15N)                  [15N]
-        R(34S)                  [34S]
+        R(D) D
+        R(T) T
+        R(18O) [18O]
+        R(13C) [13C]
+        R(14C) [14C]
+        R(15N) [15N]
+        R(34S) [34S]
 # H2O(l) ratios
-        R(D)_H2O(l)             D
-        R(T)_H2O(l)             T
-        R(18O)_H2O(l)           [18O]
+        R(D)_H2O(l) D
+        R(T)_H2O(l) T
+        R(18O)_H2O(l) [18O]
 # OH- ratios
-        R(D)_OH-                D
-        R(T)_OH-                T
-        R(18O)_OH-              [18O]
+        R(D)_OH- D
+        R(T)_OH- T
+        R(18O)_OH- [18O]
 # H3O+ ratios
-        R(D)_H3O+               D
-        R(T)_H3O+               T
-        R(18O)_H3O+             [18O]
+        R(D)_H3O+ D
+        R(T)_H3O+ T
+        R(18O)_H3O+ [18O]
 # O2(aq) ratios
-        R(18O)_O2(aq)           [18O]
+        R(18O)_O2(aq) [18O]
 # H2(aq) ratios
-        R(D)_H2(aq)             D
-        R(T)_H2(aq)             T
+        R(D)_H2(aq) D
+        R(T)_H2(aq) T
 # CO2(aq) ratios
-        R(13C)_CO2(aq)          [13C]
-        R(14C)_CO2(aq)          [14C]
-        R(18O)_CO2(aq)          [18O]
+        R(13C)_CO2(aq) [13C]
+        R(14C)_CO2(aq) [14C]
+        R(18O)_CO2(aq) [18O]
 # HCO3- ratios
-        R(D)_HCO3-              D
-        R(T)_HCO3-              T
-        R(18O)_HCO3-            [18O]
-        R(13C)_HCO3-            [13C]
-        R(14C)_HCO3-            [14C]
+        R(D)_HCO3- D
+        R(T)_HCO3- T
+        R(18O)_HCO3- [18O]
+        R(13C)_HCO3- [13C]
+        R(14C)_HCO3- [14C]
 # CO3-2 ratios
-        R(18O)_CO3-2            [18O]
-        R(13C)_CO3-2            [13C]
-        R(14C)_CO3-2            [14C]
+        R(18O)_CO3-2 [18O]
+        R(13C)_CO3-2 [13C]
+        R(14C)_CO3-2 [14C]
 # CH4(aq) ratios
-        R(D)_CH4(aq)            D
-        R(T)_CH4(aq)            T
-        R(13C)_CH4(aq)          [13C]
-        R(14C)_CH4(aq)          [14C]
+        R(D)_CH4(aq) D
+        R(T)_CH4(aq) T
+        R(13C)_CH4(aq) [13C]
+        R(14C)_CH4(aq) [14C]
 # SO4-2 ratios
-        R(34S)_SO4-2            [34S]
+        R(34S)_SO4-2 [34S]
 # HSO4- ratios
-        R(D)_HSO4-              D
-        R(T)_HSO4-              T
-        R(34S)_HSO4-            [34S]
+        R(D)_HSO4- D
+        R(T)_HSO4- T
+        R(34S)_HSO4- [34S]
 # S-2 ratios
-        R(34S)_S-2              [34S]
+        R(34S)_S-2 [34S]
 # HS- ratios
-        R(D)_HS-                D
-        R(T)_HS-                T
-        R(34S)_HS-              [34S]
+        R(D)_HS- D
+        R(T)_HS- T
+        R(34S)_HS- [34S]
 # H2S ratios
-        R(D)_H2S(aq)            D
-        R(T)_H2S(aq)            T
-        R(34S)_H2S(aq)          [34S]
+        R(D)_H2S(aq) D
+        R(T)_H2S(aq) T
+        R(34S)_H2S(aq) [34S]
 # NO3- ratios
-        R(15N)_NO3-             [15N]
+        R(15N)_NO3- [15N]
 # NO2- ratios
-        R(15N)_NO2-             [15N]
+        R(15N)_NO2- [15N]
 # N2(aq) ratios
-        R(15N)_N2(aq)           [15N]
+        R(15N)_N2(aq) [15N]
 # NH3(aq) ratios
-        R(D)_NH3(aq)            D
-        R(T)_NH3(aq)            T
-        R(15N)_NH3(aq)          [15N]
+        R(D)_NH3(aq) D
+        R(T)_NH3(aq) T
+        R(15N)_NH3(aq) [15N]
 # NH4+ ratios
-        R(D)_NH4+               D
-        R(T)_NH4+               T
-        R(15N)_NH4+             [15N]
+        R(D)_NH4+ D
+        R(T)_NH4+ T
+        R(15N)_NH4+ [15N]
 #
 #  Ratios for minerals and gases
 #
 # H2O(g) ratios
-        R(D)_H2O(g)             D
-        R(T)_H2O(g)             T
-        R(18O)_H2O(g)           [18O]
+        R(D)_H2O(g) D
+        R(T)_H2O(g) T
+        R(18O)_H2O(g) [18O]
 # O2(g) ratios
-        R(18O)_O2(g)            [18O]
+        R(18O)_O2(g) [18O]
 # H2(g) ratios
-        R(D)_H2(g)              D
-        R(T)_H2(g)              T
+        R(D)_H2(g) D
+        R(T)_H2(g) T
 # CO2(g) ratios
-        R(18O)_CO2(g)           [18O]
-        R(13C)_CO2(g)           [13C]
-        R(14C)_CO2(g)           [14C]
+        R(18O)_CO2(g) [18O]
+        R(13C)_CO2(g) [13C]
+        R(14C)_CO2(g) [14C]
 # Calcite ratios
-        R(18O)_Calcite          [18O]
-        R(13C)_Calcite          [13C]
-        R(14C)_Calcite          [14C]
+        R(18O)_Calcite [18O]
+        R(13C)_Calcite [13C]
+        R(14C)_Calcite [14C]
 # Pyrite ratios
-        R(34S)_Pyrite           [34S]
+        R(34S)_Pyrite [34S]
 # CH4(g) ratios
-        R(D)_CH4(g)             D
-        R(T)_CH4(g)             T
-        R(13C)_CH4(g)           [13C]
-        R(14C)_CH4(g)           [14C]
+        R(D)_CH4(g) D
+        R(T)_CH4(g) T
+        R(13C)_CH4(g) [13C]
+        R(14C)_CH4(g) [14C]
 # H2S(g) ratios
-        R(D)_H2S(g)             D
-        R(T)_H2S(g)             T
-        R(34S)_H2S(g)           [34S]
+        R(D)_H2S(g) D
+        R(T)_H2S(g) T
+        R(34S)_H2S(g) [34S]
 # Gypsum ratios
-        R(34S)_Gypsum           [34S]
+        R(34S)_Gypsum [34S]
 # Anhydrite ratios
-        R(34S)_Anhydrite        [34S]
+        R(34S)_Anhydrite [34S]
 # N2(g) ratios
-        R(15N)_N2(g)            [15N]
+        R(15N)_N2(g) [15N]
 # NH3(g) ratios
-        R(D)_NH3(g)             D
-        R(T)_NH3(g)             T
-        R(15N)_NH3(g)           [15N]
+        R(D)_NH3(g) D
+        R(T)_NH3(g) T
+        R(15N)_NH3(g) [15N]
 
 ISOTOPE_ALPHAS
 # OH-
-        Alpha_D_OH-/H2O(l)                      Log_alpha_D_OH-/H2O(l)
-        Alpha_T_OH-/H2O(l)                      Log_alpha_T_OH-/H2O(l)
-        Alpha_18O_OH-/H2O(l)                    Log_alpha_18O_OH-/H2O(l)
+        Alpha_D_OH-/H2O(l) Log_alpha_D_OH-/H2O(l)
+        Alpha_T_OH-/H2O(l) Log_alpha_T_OH-/H2O(l)
+        Alpha_18O_OH-/H2O(l) Log_alpha_18O_OH-/H2O(l)
 # H3O+
-        Alpha_D_H3O+/H2O(l)                     Log_alpha_D_H3O+/H2O(l)
-        Alpha_T_H3O+/H2O(l)                     Log_alpha_T_H3O+/H2O(l)
-        Alpha_18O_H3O+/H2O(l)                   Log_alpha_18O_H3O+/H2O(l)
+        Alpha_D_H3O+/H2O(l) Log_alpha_D_H3O+/H2O(l)
+        Alpha_T_H3O+/H2O(l) Log_alpha_T_H3O+/H2O(l)
+        Alpha_18O_H3O+/H2O(l) Log_alpha_18O_H3O+/H2O(l)
 # O2(aq)
-        Alpha_18O_O2(aq)/H2O(l)                 Log_alpha_18O_O2(aq)/H2O(l)
+        Alpha_18O_O2(aq)/H2O(l) Log_alpha_18O_O2(aq)/H2O(l)
 # H2(aq)
-        Alpha_D_H2(aq)/H2O(l)                   Log_alpha_D_H2(aq)/H2O(l)
-        Alpha_T_H2(aq)/H2O(l)                   Log_alpha_T_H2(aq)/H2O(l)
+        Alpha_D_H2(aq)/H2O(l) Log_alpha_D_H2(aq)/H2O(l)
+        Alpha_T_H2(aq)/H2O(l) Log_alpha_T_H2(aq)/H2O(l)
 # CO2(aq)
-        Alpha_18O_CO2(aq)/H2O(l)                Log_alpha_18O_CO2(aq)/H2O(l)
-        Alpha_13C_CO2(aq)/CO2(g)                Log_alpha_13C_CO2(aq)/CO2(g)
-        Alpha_14C_CO2(aq)/CO2(g)                Log_alpha_14C_CO2(aq)/CO2(g)
+        Alpha_18O_CO2(aq)/H2O(l) Log_alpha_18O_CO2(aq)/H2O(l)
+        Alpha_13C_CO2(aq)/CO2(g) Log_alpha_13C_CO2(aq)/CO2(g)
+        Alpha_14C_CO2(aq)/CO2(g) Log_alpha_14C_CO2(aq)/CO2(g)
 # HCO3-
-        Alpha_D_HCO3-/H2O(l)                    Log_alpha_D_HCO3-/H2O(l)
-        Alpha_T_HCO3-/H2O(l)                    Log_alpha_T_HCO3-/H2O(l)
-        Alpha_18O_HCO3-/H2O(l)                  Log_alpha_18O_HCO3-/H2O(l)
-        Alpha_13C_HCO3-/CO2(aq)                 Log_alpha_13C_HCO3-/CO2(aq)
-        Alpha_14C_HCO3-/CO2(aq)                 Log_alpha_14C_HCO3-/CO2(aq)
-        Alpha_13C_HCO3-/CO2(g)                  Log_alpha_13C_HCO3-/CO2(g)
-        Alpha_14C_HCO3-/CO2(g)                  Log_alpha_14C_HCO3-/CO2(g)
+        Alpha_D_HCO3-/H2O(l) Log_alpha_D_HCO3-/H2O(l)
+        Alpha_T_HCO3-/H2O(l) Log_alpha_T_HCO3-/H2O(l)
+        Alpha_18O_HCO3-/H2O(l) Log_alpha_18O_HCO3-/H2O(l)
+        Alpha_13C_HCO3-/CO2(aq) Log_alpha_13C_HCO3-/CO2(aq)
+        Alpha_14C_HCO3-/CO2(aq) Log_alpha_14C_HCO3-/CO2(aq)
+        Alpha_13C_HCO3-/CO2(g) Log_alpha_13C_HCO3-/CO2(g)
+        Alpha_14C_HCO3-/CO2(g) Log_alpha_14C_HCO3-/CO2(g)
 # CO3-2
-        Alpha_18O_CO3-2/H2O(l)                  Log_alpha_18O_CO3-2/H2O(l)
-        Alpha_13C_CO3-2/CO2(aq)                 Log_alpha_13C_CO3-2/CO2(aq)
-        Alpha_14C_CO3-2/CO2(aq)                 Log_alpha_14C_CO3-2/CO2(aq)
-        Alpha_13C_CO3-2/CO2(g)                  Log_alpha_13C_CO3-2/CO2(g)
-        Alpha_14C_CO3-2/CO2(g)                  Log_alpha_14C_CO3-2/CO2(g)
+        Alpha_18O_CO3-2/H2O(l) Log_alpha_18O_CO3-2/H2O(l)
+        Alpha_13C_CO3-2/CO2(aq) Log_alpha_13C_CO3-2/CO2(aq)
+        Alpha_14C_CO3-2/CO2(aq) Log_alpha_14C_CO3-2/CO2(aq)
+        Alpha_13C_CO3-2/CO2(g) Log_alpha_13C_CO3-2/CO2(g)
+        Alpha_14C_CO3-2/CO2(g) Log_alpha_14C_CO3-2/CO2(g)
 # CH4(aq)
-        Alpha_D_CH4(aq)/H2O(l)                  Log_alpha_D_CH4(aq)/H2O(l)
-        Alpha_T_CH4(aq)/H2O(l)                  Log_alpha_T_CH4(aq)/H2O(l)
-        Alpha_13C_CH4(aq)/CO2(aq)               Log_alpha_13C_CH4(aq)/CO2(aq)
-        Alpha_14C_CH4(aq)/CO2(aq)               Log_alpha_14C_CH4(aq)/CO2(aq)
+        Alpha_D_CH4(aq)/H2O(l) Log_alpha_D_CH4(aq)/H2O(l)
+        Alpha_T_CH4(aq)/H2O(l) Log_alpha_T_CH4(aq)/H2O(l)
+        Alpha_13C_CH4(aq)/CO2(aq) Log_alpha_13C_CH4(aq)/CO2(aq)
+        Alpha_14C_CH4(aq)/CO2(aq) Log_alpha_14C_CH4(aq)/CO2(aq)
 # HSO4-
-        Alpha_D_HSO4-/H2O(l)                    Log_alpha_D_HSO4-/H2O(l)
-        Alpha_T_HSO4-/H2O(l)                    Log_alpha_T_HSO4-/H2O(l)
-        Alpha_34S_HSO4-/SO4-2                   Log_alpha_34S_HSO4-/SO4-2
+        Alpha_D_HSO4-/H2O(l) Log_alpha_D_HSO4-/H2O(l)
+        Alpha_T_HSO4-/H2O(l) Log_alpha_T_HSO4-/H2O(l)
+        Alpha_34S_HSO4-/SO4-2 Log_alpha_34S_HSO4-/SO4-2
 # S-2
-        Alpha_34S_S-2/HS-                       Log_alpha_34S_S-2/HS-
+        Alpha_34S_S-2/HS- Log_alpha_34S_S-2/HS-
 # HS-
-        Alpha_D_HS-/H2O(l)                      Log_alpha_D_HS-/H2O(l)
-        Alpha_T_HS-/H2O(l)                      Log_alpha_T_HS-/H2O(l)
-        Alpha_34S_HS-/SO4-2                     Log_alpha_34S_HS-/SO4-2
+        Alpha_D_HS-/H2O(l) Log_alpha_D_HS-/H2O(l)
+        Alpha_T_HS-/H2O(l) Log_alpha_T_HS-/H2O(l)
+        Alpha_34S_HS-/SO4-2 Log_alpha_34S_HS-/SO4-2
 # H2S
-        Alpha_D_H2S(aq)/H2O(l)                  Log_alpha_D_H2S(aq)/H2O(l)
-        Alpha_T_H2S(aq)/H2O(l)                  Log_alpha_T_H2S(aq)/H2O(l)
-        Alpha_34S_H2S(aq)/HS-                   Log_alpha_34S_H2S(aq)/HS-
+        Alpha_D_H2S(aq)/H2O(l) Log_alpha_D_H2S(aq)/H2O(l)
+        Alpha_T_H2S(aq)/H2O(l) Log_alpha_T_H2S(aq)/H2O(l)
+        Alpha_34S_H2S(aq)/HS- Log_alpha_34S_H2S(aq)/HS-
 # NO2-
-        Alpha_15N_NO2-/NO3-                     Log_alpha_15N_NO2-/NO3- 
+        Alpha_15N_NO2-/NO3- Log_alpha_15N_NO2-/NO3-
 # N2(aq)
-        Alpha_15N_N2(aq)/NO3-                   Log_alpha_15N_N2(aq)/NO3-
+        Alpha_15N_N2(aq)/NO3- Log_alpha_15N_N2(aq)/NO3-
 # NH3(aq)
-	Alpha_D_NH3(aq)/H2O(l)                  Log_alpha_D_NH3(aq)/H2O(l)
-	Alpha_T_NH3(aq)/H2O(l)                  Log_alpha_T_NH3(aq)/H2O(l)
-        Alpha_15N_NH3(aq)/NO3-                  Log_alpha_15N_NH3(aq)/NO3-
+	Alpha_D_NH3(aq)/H2O(l) Log_alpha_D_NH3(aq)/H2O(l)
+	Alpha_T_NH3(aq)/H2O(l) Log_alpha_T_NH3(aq)/H2O(l)
+        Alpha_15N_NH3(aq)/NO3- Log_alpha_15N_NH3(aq)/NO3-
 # NH4+
-        Alpha_D_NH4+/H2O(l)                     Log_alpha_D_NH4+/H2O(l)
-        Alpha_T_NH4+/H2O(l)                     Log_alpha_T_NH4+/H2O(l)
-        Alpha_15N_NH4+/NH3(aq)                  Log_alpha_15N_NH4+/NH3(aq)
+        Alpha_D_NH4+/H2O(l) Log_alpha_D_NH4+/H2O(l)
+        Alpha_T_NH4+/H2O(l) Log_alpha_T_NH4+/H2O(l)
+        Alpha_15N_NH4+/NH3(aq) Log_alpha_15N_NH4+/NH3(aq)
 # H2O(g)
-        Alpha_D_H2O(g)/H2O(l)                   Log_alpha_D_H2O(g)/H2O(l)
-        Alpha_T_H2O(g)/H2O(l)                   Log_alpha_T_H2O(g)/H2O(l)
-        Alpha_18O_H2O(g)/H2O(l)                 Log_alpha_18O_H2O(g)/H2O(l)
+        Alpha_D_H2O(g)/H2O(l) Log_alpha_D_H2O(g)/H2O(l)
+        Alpha_T_H2O(g)/H2O(l) Log_alpha_T_H2O(g)/H2O(l)
+        Alpha_18O_H2O(g)/H2O(l) Log_alpha_18O_H2O(g)/H2O(l)
 # O2(g)
-        Alpha_18O_O2(g)/H2O(l)                  Log_alpha_18O_O2(g)/H2O(l) #?
+        Alpha_18O_O2(g)/H2O(l) Log_alpha_18O_O2(g)/H2O(l) #?
 # H2(g)
-        Alpha_D_H2(g)/H2O(l)                    Log_alpha_D_H2(g)/H2O(l)   #?
-        Alpha_T_H2(g)/H2O(l)                    Log_alpha_T_H2(g)/H2O(l)   #?
+        Alpha_D_H2(g)/H2O(l) Log_alpha_D_H2(g)/H2O(l) #?
+        Alpha_T_H2(g)/H2O(l) Log_alpha_T_H2(g)/H2O(l) #?
 # CO2(g)
-        Alpha_18O_CO2(g)/H2O(l)                 Log_alpha_18O_CO2(g)/H2O(l)
-        Alpha_13C_CO2(g)/CO2(aq)                Log_alpha_13C_CO2(g)/CO2(aq)
-        Alpha_14C_CO2(g)/CO2(aq)                Log_alpha_14C_CO2(g)/CO2(aq)
+        Alpha_18O_CO2(g)/H2O(l) Log_alpha_18O_CO2(g)/H2O(l)
+        Alpha_13C_CO2(g)/CO2(aq) Log_alpha_13C_CO2(g)/CO2(aq)
+        Alpha_14C_CO2(g)/CO2(aq) Log_alpha_14C_CO2(g)/CO2(aq)
 # Calcite
-        Alpha_18O_Calcite/H2O(l)                Log_alpha_18O_Calcite/H2O(l)
-        Alpha_13C_Calcite/CO2(aq)               Log_alpha_13C_Calcite/CO2(aq)
-        Alpha_13C_Calcite/CO2(g)                Log_alpha_13C_Calcite/CO2(g)
-        Alpha_14C_Calcite/CO2(aq)               Log_alpha_14C_Calcite/CO2(aq)
-        Alpha_14C_Calcite/CO2(g)                Log_alpha_14C_Calcite/CO2(g)
+        Alpha_18O_Calcite/H2O(l) Log_alpha_18O_Calcite/H2O(l)
+        Alpha_13C_Calcite/CO2(aq) Log_alpha_13C_Calcite/CO2(aq)
+        Alpha_13C_Calcite/CO2(g) Log_alpha_13C_Calcite/CO2(g)
+        Alpha_14C_Calcite/CO2(aq) Log_alpha_14C_Calcite/CO2(aq)
+        Alpha_14C_Calcite/CO2(g) Log_alpha_14C_Calcite/CO2(g)
 # Pyrite
-        Alpha_34S_Pyrite/HS-                    Log_alpha_34S_Pyrite/HS-
+        Alpha_34S_Pyrite/HS- Log_alpha_34S_Pyrite/HS-
 # CH4(g)
-        Alpha_D_CH4(g)/H2O(l)                   Log_alpha_D_CH4(g)/H2O(l)
-        Alpha_T_CH4(g)/H2O(l)                   Log_alpha_T_CH4(g)/H2O(l)
-        Alpha_13C_CH4(g)/CO2(aq)                Log_alpha_13C_CH4(g)/CO2(aq) #?
-        Alpha_14C_CH4(g)/CO2(aq)                Log_alpha_14C_CH4(g)/CO2(aq) #?
+        Alpha_D_CH4(g)/H2O(l) Log_alpha_D_CH4(g)/H2O(l)
+        Alpha_T_CH4(g)/H2O(l) Log_alpha_T_CH4(g)/H2O(l)
+        Alpha_13C_CH4(g)/CO2(aq) Log_alpha_13C_CH4(g)/CO2(aq) #?
+        Alpha_14C_CH4(g)/CO2(aq) Log_alpha_14C_CH4(g)/CO2(aq) #?
 # H2S(g)
-        Alpha_D_H2S(g)/H2S(aq)                  Log_alpha_D_H2S(g)/H2S(aq)
-        Alpha_T_H2S(g)/H2S(aq)                  Log_alpha_T_H2S(g)/H2S(aq)
-        Alpha_34S_H2S(g)/H2S(aq)                Log_alpha_34S_H2S(g)/H2S(aq)
+        Alpha_D_H2S(g)/H2S(aq) Log_alpha_D_H2S(g)/H2S(aq)
+        Alpha_T_H2S(g)/H2S(aq) Log_alpha_T_H2S(g)/H2S(aq)
+        Alpha_34S_H2S(g)/H2S(aq) Log_alpha_34S_H2S(g)/H2S(aq)
 # Gypsum
-        Alpha_34S_Gypsum/SO4-2                  Log_alpha_34S_Gypsum/SO4-2
+        Alpha_34S_Gypsum/SO4-2 Log_alpha_34S_Gypsum/SO4-2
 # Anhydrite
-        Alpha_34S_Anhydrite/SO4-2               Log_alpha_34S_Anhydrite/SO4-2
+        Alpha_34S_Anhydrite/SO4-2 Log_alpha_34S_Anhydrite/SO4-2
 # N2(g)
-        Alpha_15N_N2(g)/N2(aq)                  Log_alpha_15N_N2(g)/N2(aq)
+        Alpha_15N_N2(g)/N2(aq) Log_alpha_15N_N2(g)/N2(aq)
 # NH3(g)
-        Alpha_D_NH3(g)/H2O(l)                   Log_alpha_D_NH3(g)/H2O(l)
+        Alpha_D_NH3(g)/H2O(l) Log_alpha_D_NH3(g)/H2O(l)
         #Alpha_T_NH3(g)/H2O(l)                  Log_alpha_T_NH3(g)/H2O(l)
-        Alpha_15N_NH3(g)/NH3(aq)                Log_alpha_15N_NH3(g)/NH3(aq)
+        Alpha_15N_NH3(g)/NH3(aq) Log_alpha_15N_NH3(g)/NH3(aq)
 
 NAMED_EXPRESSIONS
 #
 # OH- fractionation factors
 #
-Log_alpha_D_OH-/H2O(l)                  # 1000ln(alpha(25C)) = -1435
+Log_alpha_D_OH-/H2O(l) # 1000ln(alpha(25C)) = -1435
      # 13.5 C
-     -ln_alpha1000   -1435.0     
+     -ln_alpha1000 -1435
 
-Log_alpha_T_OH-/H2O(l)                  # 1000ln(alpha(25C)) = -2870
+Log_alpha_T_OH-/H2O(l) # 1000ln(alpha(25C)) = -2870
      # 13.5 C
-     -ln_alpha1000   -2870.0
+     -ln_alpha1000 -2870
 
-Log_alpha_18O_OH-/H2O(l)                # 1000ln(alpha(25C)) = -37.8
+Log_alpha_18O_OH-/H2O(l) # 1000ln(alpha(25C)) = -37.8
      # 25 C
-     -ln_alpha1000   -37.777
+     -ln_alpha1000 -37.777
 #
 # H3O- fractionation factors
 #
-Log_alpha_D_H3O+/H2O(l)                 # 1000ln(alpha(25C)) = 40.8
+Log_alpha_D_H3O+/H2O(l) # 1000ln(alpha(25C)) = 40.8
      # 13.5 C
-     -ln_alpha1000   40.82
-     
-Log_alpha_T_H3O+/H2O(l)                 # 1000ln(alpha(25C)) = 81.6
+     -ln_alpha1000 40.82
+
+Log_alpha_T_H3O+/H2O(l) # 1000ln(alpha(25C)) = 81.6
      # 13.5 C
-     -ln_alpha1000   81.64
-     
-Log_alpha_18O_H3O+/H2O(l)               # 1000ln(alpha(25C)) = 22.9
+     -ln_alpha1000 81.64
+
+Log_alpha_18O_H3O+/H2O(l) # 1000ln(alpha(25C)) = 22.9
      # 25 C
-     -ln_alpha1000   22.86   
+     -ln_alpha1000 22.86
 #
 # O2(aq) fractionation factors
 #
 Log_alpha_18O_O2(aq)/H2O(l)
-     -ln_alpha1000   0.0
+     -ln_alpha1000 0
 #
 # H2(aq) fractionation factors
 #
 Log_alpha_D_H2(aq)/H2O(l)
-     -ln_alpha1000   0
+     -ln_alpha1000 0
 
 Log_alpha_T_H2(aq)/H2O(l)
-     -ln_alpha1000   0
+     -ln_alpha1000 0
 #
 # CO2(aq) fractionation factors
 #
-Log_alpha_18O_CO2(aq)/H2O(l)            # 1000ln(alpha(25C)) = 41.2
+Log_alpha_18O_CO2(aq)/H2O(l) # 1000ln(alpha(25C)) = 41.2
      # 0-100 C
-     -ln_alpha1000   -21.9285        0.0     19.43596e3      0.0     -0.181115e6
+     -ln_alpha1000 -21.9285 0 19.43596e3 0 -0.181115e6
 
-Log_alpha_13C_CO2(aq)/CO2(g)             # 1000ln(alpha(25C))  -0.84
+Log_alpha_13C_CO2(aq)/CO2(g) # 1000ln(alpha(25C)) -0.84
      # Deines and others (1974)
-     -ln_alpha1000   -0.91           0.0     0.0             0.0     .0063e6
+     -ln_alpha1000 -0.91 0 0 0 .0063e6
 
-Log_alpha_14C_CO2(aq)/CO2(g)             # 1000ln(alpha(25C))  -0.84
-     -add_logk       Log_alpha_13C_CO2(aq)/CO2(g)            2
+Log_alpha_14C_CO2(aq)/CO2(g) # 1000ln(alpha(25C)) -0.84
+     -add_logk Log_alpha_13C_CO2(aq)/CO2(g) 2
 #
 # HCO3- fractionation factors
 #
-Log_alpha_18O_HCO3-/H2O(l) 
-     -ln_alpha1000   0.0 #?
+Log_alpha_18O_HCO3-/H2O(l)
+     -ln_alpha1000 0 #?
 
 Log_alpha_D_HCO3-/H2O(l)
-     -ln_alpha1000   0.0
+     -ln_alpha1000 0
 
-Log_alpha_T_HCO3-/H2O(l)                    
-     -ln_alpha1000   0.0
+Log_alpha_T_HCO3-/H2O(l)
+     -ln_alpha1000 0
 
-Log_alpha_13C_HCO3-/CO2(g)              # 1000ln(alpha(25C)) = 7.82
+Log_alpha_13C_HCO3-/CO2(g) # 1000ln(alpha(25C)) = 7.82
      # Deines and others (1974)
-     -ln_alpha1000   -4.54   0.0     0.0     0.0     1.099e6
+     -ln_alpha1000 -4.54 0 0 0 1.099e6
 
-Log_alpha_13C_HCO3-/CO2(aq)             # 1000ln(alpha(25C)) = 8.7
+Log_alpha_13C_HCO3-/CO2(aq) # 1000ln(alpha(25C)) = 8.7
      # 0-100 C
 #     -ln_alpha1000   -3.63   0.0     0.0     0.0     1.0927e6
-      -add_logk       Log_alpha_13C_HCO3-/CO2(g)      1
-      -add_logk       Log_alpha_13C_CO2(aq)/CO2(g)   -1
+      -add_logk Log_alpha_13C_HCO3-/CO2(g) 1
+      -add_logk Log_alpha_13C_CO2(aq)/CO2(g) -1
 
-Log_alpha_14C_HCO3-/CO2(g)              # 1000ln(alpha(25C)) = 7.82
+Log_alpha_14C_HCO3-/CO2(g) # 1000ln(alpha(25C)) = 7.82
      # Deines and others (1974)
-     -add_logk        Log_alpha_13C_HCO3-/CO2(g)      2
+     -add_logk Log_alpha_13C_HCO3-/CO2(g) 2
 
-Log_alpha_14C_HCO3-/CO2(aq)             # 1000ln(alpha(25C)) = 17.3
+Log_alpha_14C_HCO3-/CO2(aq) # 1000ln(alpha(25C)) = 17.3
      # 0-100 C
 #     -ln_alpha1000   -7.26   0.0     0.0     0.0     2.1854e6
-      -add_logk       Log_alpha_14C_HCO3-/CO2(g)      1
-      -add_logk       Log_alpha_14C_CO2(aq)/CO2(g)   -1
+      -add_logk Log_alpha_14C_HCO3-/CO2(g) 1
+      -add_logk Log_alpha_14C_CO2(aq)/CO2(g) -1
 #
 # CO3-2 fractionation factors
 #
 Log_alpha_18O_CO3-2/H2O(l)
-     -ln_alpha1000   0.0
-     
-Log_alpha_13C_CO3-2/CO2(g)             # 1000ln(alpha(25C)) 
-     # Deines and others (1974)
-     -ln_alpha1000   -3.4    0.0     0.0     0.0     0.870e6
+     -ln_alpha1000 0
 
-Log_alpha_13C_CO3-2/CO2(aq)             # 1000ln(alpha(25C)) 
+Log_alpha_13C_CO3-2/CO2(g) # 1000ln(alpha(25C))
+     # Deines and others (1974)
+     -ln_alpha1000 -3.4 0 0 0 0.87e6
+
+Log_alpha_13C_CO3-2/CO2(aq) # 1000ln(alpha(25C))
      # 0-100 C
 #     -ln_alpha1000   -2.49   0.0     0.0     0.0     0.8637e6
-      -add_logk       Log_alpha_13C_CO3-2/CO2(g)      1
-      -add_logk       Log_alpha_13C_CO2(aq)/CO2(g)   -1
+      -add_logk Log_alpha_13C_CO3-2/CO2(g) 1
+      -add_logk Log_alpha_13C_CO2(aq)/CO2(g) -1
 
-Log_alpha_14C_CO3-2/CO2(g)             # 1000ln(alpha(25C)) 
+Log_alpha_14C_CO3-2/CO2(g) # 1000ln(alpha(25C))
      # Deines and others (1974)
-     -add_logk        Log_alpha_13C_CO3-2/CO2(g)      2
+     -add_logk Log_alpha_13C_CO3-2/CO2(g) 2
 
-Log_alpha_14C_CO3-2/CO2(aq)             # 1000ln(alpha(25C))
-     # 
+Log_alpha_14C_CO3-2/CO2(aq) # 1000ln(alpha(25C))
+     #
 #     -ln_alpha1000   -2.49   0.0     0.0     0.0     0.8637e6
-      -add_logk       Log_alpha_14C_CO3-2/CO2(g)      1
-      -add_logk       Log_alpha_14C_CO2(aq)/CO2(g)   -1
+      -add_logk Log_alpha_14C_CO3-2/CO2(g) 1
+      -add_logk Log_alpha_14C_CO2(aq)/CO2(g) -1
 #
 # CH4(aq) fractionation factors
 #
 Log_alpha_D_CH4(aq)/H2O(l)
-     -ln_alpha1000   0
+     -ln_alpha1000 0
 
 Log_alpha_T_CH4(aq)/H2O(l)
-     -ln_alpha1000   0
+     -ln_alpha1000 0
 
 Log_alpha_13C_CH4(aq)/CO2(aq)
-     -ln_alpha1000   0
+     -ln_alpha1000 0
 
 Log_alpha_14C_CH4(aq)/CO2(aq)
-     -ln_alpha1000   0
+     -ln_alpha1000 0
 #
-# HSO4- fractionation factors     
+# HSO4- fractionation factors
 #
 Log_alpha_D_HSO4-/H2O(l)
-     -ln_alpha1000   0
+     -ln_alpha1000 0
 
 Log_alpha_T_HSO4-/H2O(l)
-     -ln_alpha1000   0
-     
+     -ln_alpha1000 0
+
 Log_alpha_34S_HSO4-/SO4-2
-     -ln_alpha1000   0.0
+     -ln_alpha1000 0
 #
 # S-2 fractionation factors
 #
 Log_alpha_34S_S-2/HS-
-     -ln_alpha1000   0.0
+     -ln_alpha1000 0
 #
 # HS- fractionation factors
 #
 Log_alpha_D_HS-/H2O(l)
-     -ln_alpha1000   0
+     -ln_alpha1000 0
 
 Log_alpha_T_HS-/H2O(l)
-     -ln_alpha1000   0
-     
+     -ln_alpha1000 0
+
 Log_alpha_34S_HS-/SO4-2
-     -ln_alpha1000   0.0
+     -ln_alpha1000 0
 #
 # H2S fractionation factors
 #
 Log_alpha_D_H2S(aq)/H2O(l)
-     -ln_alpha1000   0
+     -ln_alpha1000 0
 
 Log_alpha_T_H2S(aq)/H2O(l)
-     -ln_alpha1000   0
-     
+     -ln_alpha1000 0
+
 Log_alpha_34S_H2S(aq)/HS-
-     -ln_alpha1000   0.0
+     -ln_alpha1000 0
 #
 # NO2- fractionation factors
 #
-Log_alpha_15N_NO2-/NO3- 
-     -ln_alpha1000   0.0
+Log_alpha_15N_NO2-/NO3-
+     -ln_alpha1000 0
 #
 # N2(aq) fractionation factors
-#     
+#
 Log_alpha_15N_N2(aq)/NO3-
-     -ln_alpha1000   0.0
+     -ln_alpha1000 0
 #
 # NH3(aq) fractionation factors
-#     
+#
 Log_alpha_D_NH3(aq)/H2O(l)
-     -ln_alpha1000   0
+     -ln_alpha1000 0
 
 Log_alpha_T_NH3(aq)/H2O(l)
-     -ln_alpha1000   0
+     -ln_alpha1000 0
 
 Log_alpha_15N_NH3(aq)/NO3-
-     -ln_alpha1000   0
+     -ln_alpha1000 0
 #
 # NH4+ fractionation factors
-#     
+#
 Log_alpha_D_NH4+/H2O(l)
-     -ln_alpha1000   0
+     -ln_alpha1000 0
 
 Log_alpha_T_NH4+/H2O(l)
-     -ln_alpha1000   0
-     
+     -ln_alpha1000 0
+
 Log_alpha_15N_NH4+/NH3(aq)
-     -ln_alpha1000   0
+     -ln_alpha1000 0
 #
 # H2O(g) fractionation factors
 #
-Log_alpha_D_H2O(g)/H2O(l)               # 1000ln(alpha(25C)) = -76.4
+Log_alpha_D_H2O(g)/H2O(l) # 1000ln(alpha(25C)) = -76.4
      # 0-100 C
-     -ln_alpha1000   -52.612  0.0     76.248e3       0.0     -24.844e6
+     -ln_alpha1000 -52.612 0 76.248e3 0 -24.844e6
 
-Log_alpha_T_H2O(g)/H2O(l)               # 1000ln(alpha(25C)) = -152.7
+Log_alpha_T_H2O(g)/H2O(l) # 1000ln(alpha(25C)) = -152.7
      # 0-100 C
-     -ln_alpha1000   -105.224 0.0     152.496e3      0.0     -49.688e6
+     -ln_alpha1000 -105.224 0 152.496e3 0 -49.688e6
 
-Log_alpha_18O_H2O(g)/H2O(l)             # 1000ln(alpha(25C)) = -9.3
+Log_alpha_18O_H2O(g)/H2O(l) # 1000ln(alpha(25C)) = -9.3
      # 0-100 C
-     -ln_alpha1000   2.0667   0.0     0.4156e3       0.0     -1.137e6
+     -ln_alpha1000 2.0667 0 0.4156e3 0 -1.137e6
 #
 # O2(g) fractionaton factors
 #
-Log_alpha_18O_O2(g)/H2O(l)      
-     -ln_alpha1000   0.0
+Log_alpha_18O_O2(g)/H2O(l)
+     -ln_alpha1000 0
 #
 # H2(g) fractionaton factors
 #
 Log_alpha_D_H2(g)/H2O(l)
-     -ln_alpha1000   0
+     -ln_alpha1000 0
 
 Log_alpha_T_H2(g)/H2O(l)
-     -ln_alpha1000   0
+     -ln_alpha1000 0
 #
 # CO2(g) fractionaton factors
-#     
-Log_alpha_18O_CO2(g)/H2O(l)             # 1000ln(alpha(25C)) = 40.151
+#
+Log_alpha_18O_CO2(g)/H2O(l) # 1000ln(alpha(25C)) = 40.151
      # 0-100 C
-     -ln_alpha1000   -19.97  0.0     17.9942e3        0.0     -0.0206e6
+     -ln_alpha1000 -19.97 0 17.9942e3 0 -0.0206e6
      # Battinga, written commun. 1973, cited in Friedman and O'Neill
 
-Log_alpha_13C_CO2(g)/CO2(aq)            # 1000ln(alpha(25C)) = 0.84
+Log_alpha_13C_CO2(g)/CO2(aq) # 1000ln(alpha(25C)) = 0.84
      # 0-100 C
-     -ln_alpha1000   0.91   0.0     0.0     0.0     -0.0063e6
+     -ln_alpha1000 0.91 0 0 0 -0.0063e6
 
-Log_alpha_14C_CO2(g)/CO2(aq)            # 1000ln(alpha(25C)) = 1.7
+Log_alpha_14C_CO2(g)/CO2(aq) # 1000ln(alpha(25C)) = 1.7
      # 0-100 C
-     -ln_alpha1000   1.82   0.0     0.0     0.0     -0.0126e6
+     -ln_alpha1000 1.82 0 0 0 -0.0126e6
 #
 # CO2-Calcite fractionation factors
 #
 #Log_alpha_18O_CO2(aq)/Calcite           # 1000ln(alpha(25C)) = 13.6
 #     # 0-100 C
 #     -ln_alpha1000   -4.7383 0.0     12.05276e3      0.0     -1.963915e6
-Log_alpha_18O_Calcite/H2O(l)           # 1000ln(alpha(25C)) = 28.38
+Log_alpha_18O_Calcite/H2O(l) # 1000ln(alpha(25C)) = 28.38
      # O'Neil, Clayton and Mayeda (1969)
-     -ln_alpha1000    -2.89   0       0               0       2.78e6
-     
-Log_alpha_13C_Calcite/CO2(g)           # 1000ln(alpha(25C)) 
-     # Deines and others (1974)
-     -ln_alpha1000   -3.63    0.0     0.0     0.0     1.194e6
+     -ln_alpha1000 -2.89 0 0 0 2.78e6
 
-Log_alpha_13C_Calcite/CO2(aq)          # 1000ln(alpha(25C)) 
+Log_alpha_13C_Calcite/CO2(g) # 1000ln(alpha(25C))
      # Deines and others (1974)
-     -add_logk       Log_alpha_13C_Calcite/CO2(g)     1
-     -add_logk       Log_alpha_13C_CO2(aq)/CO2(g)    -1     
+     -ln_alpha1000 -3.63 0 0 0 1.194e6
 
-Log_alpha_14C_Calcite/CO2(g)           # 1000ln(alpha(25C)) 
-     -add_logk       Log_alpha_13C_Calcite/CO2(g)     2
-
-Log_alpha_14C_Calcite/CO2(aq)          # 1000ln(alpha(25C)) 
+Log_alpha_13C_Calcite/CO2(aq) # 1000ln(alpha(25C))
      # Deines and others (1974)
-     -add_logk       Log_alpha_14C_Calcite/CO2(g)     1
-     -add_logk       Log_alpha_14C_CO2(aq)/CO2(g)    -1     
+     -add_logk Log_alpha_13C_Calcite/CO2(g) 1
+     -add_logk Log_alpha_13C_CO2(aq)/CO2(g) -1
+
+Log_alpha_14C_Calcite/CO2(g) # 1000ln(alpha(25C))
+     -add_logk Log_alpha_13C_Calcite/CO2(g) 2
+
+Log_alpha_14C_Calcite/CO2(aq) # 1000ln(alpha(25C))
+     # Deines and others (1974)
+     -add_logk Log_alpha_14C_Calcite/CO2(g) 1
+     -add_logk Log_alpha_14C_CO2(aq)/CO2(g) -1
 #
 # Pyrite fractionation factors
-#     
+#
 Log_alpha_34S_Pyrite/HS-
-     -ln_alpha1000   0 
+     -ln_alpha1000 0
 #
 # CH4(g) fractionation factors
-#     
+#
 Log_alpha_D_CH4(g)/H2O(l) #?
-     -ln_alpha1000   0.0
+     -ln_alpha1000 0
 
 Log_alpha_T_CH4(g)/H2O(l) #?
-     -ln_alpha1000   0.0
-     
+     -ln_alpha1000 0
+
 Log_alpha_13C_CH4(g)/CO2(aq) #?
-     -ln_alpha1000   0.0
-     
+     -ln_alpha1000 0
+
 Log_alpha_14C_CH4(g)/CO2(aq) #?
-     -ln_alpha1000   0.0
+     -ln_alpha1000 0
 #
 # H2S(g) fractionation factors
 #
 Log_alpha_D_H2S(g)/H2S(aq)
-     -ln_alpha1000   0
+     -ln_alpha1000 0
 
 Log_alpha_T_H2S(g)/H2S(aq)
-     -ln_alpha1000   0
+     -ln_alpha1000 0
 
 Log_alpha_34S_H2S(g)/H2S(aq)
-     -ln_alpha1000   0
+     -ln_alpha1000 0
 #
 # Gypsum fractionation factors
 #
 Log_alpha_34S_Gypsum/SO4-2
-     -ln_alpha1000   0
+     -ln_alpha1000 0
 #
 # Anhydrite fractionation factors
 #
 Log_alpha_34S_Anhydrite/SO4-2
-     -ln_alpha1000   0
+     -ln_alpha1000 0
 #
 # N2(g) fractionation factors
 #
 Log_alpha_15N_N2(g)/N2(aq)
-     -ln_alpha1000   0
+     -ln_alpha1000 0
 #
 # NH3(g) fractionation factors
 #
 Log_alpha_D_NH3(g)/H2O(l) #?
-     -ln_alpha1000   0
+     -ln_alpha1000 0
 
 Log_alpha_T_NH3(g)/H2O(l) #?
-     -ln_alpha1000   0
+     -ln_alpha1000 0
 
 Log_alpha_15N_NH3(g)/NH3(aq)
-     -ln_alpha1000   0
+     -ln_alpha1000 0
 
 ###############################################################################################
 CALCULATE_VALUES
@@ -1502,7 +1506,7 @@ R(D)
 100 save ratio
      -end
 
-R(T)  ??
+R(T) ??
      -start
 10 ratio = -9999.999
 20 if (TOT("T") <= 0) THEN GOTO 100
@@ -2056,7 +2060,7 @@ R(D)_NH3(aq)
      -start
 10 ratio = -9999.999
 20 if (TOT("D") <= 0) THEN GOTO 100
-30 total_D = sum_species("{[15N],N}{H,D,T}3","D") 
+30 total_D = sum_species("{[15N],N}{H,D,T}3","D")
 40 total_H = sum_species("{[15N],N}{H,D,T}3","H")
 50 if (total_H <= 0) THEN GOTO 100
 60 ratio = total_D/total_H
@@ -2067,7 +2071,7 @@ R(T)_NH3(aq)
      -start
 10 ratio = -9999.999
 20 if (TOT("T") <= 0) THEN GOTO 100
-30 total_T = sum_species("{[15N],N}{H,D,T}3","T") 
+30 total_T = sum_species("{[15N],N}{H,D,T}3","T")
 40 total_H = sum_species("{[15N],N}{H,D,T}3","H")
 50 if (total_H <= 0) THEN GOTO 100
 60 ratio = total_T/total_H
@@ -2078,7 +2082,7 @@ R(15N)_NH3(aq)
      -start
 10 ratio = -9999.999
 20 if (TOT("[15N]") <= 0) THEN GOTO 100
-30 total_15N = sum_species("[15N]{H,D,T}3","[15N]") 
+30 total_15N = sum_species("[15N]{H,D,T}3","[15N]")
 40 total_N = sum_species("N{H,D,T}3","N")
 50 if (total_N <= 0) THEN GOTO 100
 60 ratio = total_15N/total_N
@@ -2091,7 +2095,7 @@ R(D)_NH4+
      -start
 10 ratio = -9999.999
 20 if (TOT("D") <= 0) THEN GOTO 100
-30 total_D = sum_species("*{[15N],N}{H,D,T}4*","D") 
+30 total_D = sum_species("*{[15N],N}{H,D,T}4*","D")
 40 total_H = sum_species("*{[15N],N}{H,D,T}4*","H")
 50 if (total_H <= 0) THEN GOTO 100
 60 ratio = total_D/total_H
@@ -2102,7 +2106,7 @@ R(T)_NH4+
      -start
 10 ratio = -9999.999
 20 if (TOT("T") <= 0) THEN GOTO 100
-30 total_T = sum_species("*{[15N],N}{H,D,T}4*","T") 
+30 total_T = sum_species("*{[15N],N}{H,D,T}4*","T")
 40 total_H = sum_species("*{[15N],N}{H,D,T}4*","H")
 50 if (total_H <= 0) THEN GOTO 100
 60 ratio = total_T/total_H
@@ -2113,7 +2117,7 @@ R(15N)_NH4+
      -start
 10 ratio = -9999.999
 20 if (TOT("[15N]") <= 0) THEN GOTO 100
-30 total_15N = sum_species("*[15N]{H,D,T}4*","[15N]") 
+30 total_15N = sum_species("*[15N]{H,D,T}4*","[15N]")
 40 total_N = sum_species("*N{H,D,T}4*","N")
 50 if (total_N <= 0) THEN GOTO 100
 60 ratio = total_15N/total_N
@@ -3725,209 +3729,209 @@ SOLUTION_SPECIES
 ###############################################################################################
 D2O = D2O
      -activity_water
-     log_k           0
+     log_k 0
 
 HTO = HTO
      -activity_water
-     log_k           0
+     log_k 0
 
 H2[18O] = H2[18O]
      -activity_water
-     log_k           0
+     log_k 0
 
 CO2 = CO2
-     log_k           0
+     log_k 0
 
 [13C]O2 = [13C]O2
-     log_k           0
+     log_k 0
 
 [14C]O2 = [14C]O2
-     log_k           0
+     log_k 0
 
 [34S]O4-2 = [34S]O4-2
-     log_k           0.0
-     -gamma          5.0000   -0.0400
+     log_k 0
+     -gamma 5 -0.04
 
-[15N]O3- = [15N]O3- 
-     log_k           0.0
-     -gamma          3.0000    0.0000
+[15N]O3- = [15N]O3-
+     log_k 0
+     -gamma 3 0
 
 #
-# H2O reactions 
+# H2O reactions
 # last update July 31, 2006
 # checked September 19, 2006
 #
-0.5H2O + 0.5D2O = HDO
-     log_k           0.301029995663                          # log10(2)
+0.5 H2O + 0.5 D2O = HDO
+     log_k 0.301029995663 # log10(2)
      -activity_water
 
 HDO + HTO = DTO + H2O
-     -mole_balance   DTO
-     log_k           -0.301029995663                         # log10(1/2)
+     -mole_balance DTO
+     log_k -0.301029995663 # log10(1/2)
      -activity_water
 
-2HTO = T2O + H2O
-     -mole_balance   T2O
-     log_k           -0.6020599913279623960                  # log10(1/4)
+2 HTO = T2O + H2O
+     -mole_balance T2O
+     log_k -0.602059991327962396 # log10(1/4)
      -activity_water
 
 H2[18O] + HDO = HD[18O] + H2O
-     -mole_balance   HD[18O]
-     log_k           0.0
+     -mole_balance HD[18O]
+     log_k 0
      -activity_water
 
 H2[18O] + HTO = HT[18O] + H2O
-     -mole_balance   HT[18O]
-     log_k           0.0
+     -mole_balance HT[18O]
+     log_k 0
      -activity_water
-     
-DTO  + H2[18O] = DT[18O] + H2O
-     -mole_balance   DT[18O]
-     log_k           0.0
+
+DTO + H2[18O] = DT[18O] + H2O
+     -mole_balance DT[18O]
+     log_k 0
      -activity_water
-     
+
 D2O + H2[18O] = D2[18O] + H2O
-     -mole_balance   D2[18O] 
-     log_k           0.0
+     -mole_balance D2[18O]
+     log_k 0
      -activity_water
-     
+
 H2[18O] + T2O = T2[18O] + H2O
-     -mole_balance   T2[18O]
-     log_k           0.0
+     -mole_balance T2[18O]
+     log_k 0
      -activity_water
 #
-# OH- reactions 
+# OH- reactions
 # last update July 31, 2006
 # checked September 19, 2006
 #
 OH- + HDO = OD- + H2O
-     -mole_balance   OD
-     log_k           -0.301029995663                         # -log10(2)
-     -add_logk       Log_alpha_D_OH-/H2O(l)                  1.0
-     -gamma          3.5000    0.0000
-     
+     -mole_balance OD
+     log_k -0.301029995663 # -log10(2)
+     -add_logk Log_alpha_D_OH-/H2O(l) 1
+     -gamma 3.5 0
+
 OH- + HTO = OT- + H2O
-     -mole_balance   OT
-     log_k           -0.301029995663                         # -log10(2)
-     -add_logk       Log_alpha_T_OH-/H2O(l)                  1.0
-     -gamma          3.5000    0.0000
-     
+     -mole_balance OT
+     log_k -0.301029995663 # -log10(2)
+     -add_logk Log_alpha_T_OH-/H2O(l) 1
+     -gamma 3.5 0
+
 OH- + H2[18O] = [18O]H- + H2O
-     -mole_balance   [18O]H
-     -add_logk       Log_alpha_18O_OH-/H2O(l)                1.0
-     -gamma          3.5000    0.0000
-     
+     -mole_balance [18O]H
+     -add_logk Log_alpha_18O_OH-/H2O(l) 1
+     -gamma 3.5 0
+
 [18O]H- + OD- = [18O]D- + OH-
-     -mole_balance   [18O]D
-     log_k           0.0
-     -gamma          3.5000    0.0000
-     
+     -mole_balance [18O]D
+     log_k 0
+     -gamma 3.5 0
+
 [18O]H- + OT- = [18O]T- + OH-
-     -mole_balance   [18O]T
-     log_k           0.0
-     -gamma          3.5000    0.0000
+     -mole_balance [18O]T
+     log_k 0
+     -gamma 3.5 0
 #
 # H3O+ reactions
 # last update July 31, 2006
 # checked September 19, 2006
 #
 H3O+ + HDO = H2DO+ + H2O
-     -mole_balance   H2DO
-     log_k           0.176091259055                          # log10(1.5)
-     -add_logk       Log_alpha_D_H3O+/H2O(l)                 1.0
-     -gamma          9.0000    0.0000
-     
-2H2DO+ = HD2O+ + H3O+
-     -mole_balance   HD2O
-     log_k           -0.477121254719662                      # log10(1/3)
-     -gamma          9.0000    0.0000
-     
+     -mole_balance H2DO
+     log_k 0.176091259055 # log10(1.5)
+     -add_logk Log_alpha_D_H3O+/H2O(l) 1
+     -gamma 9 0
+
+2 H2DO+ = HD2O+ + H3O+
+     -mole_balance HD2O
+     log_k -0.477121254719662 # log10(1/3)
+     -gamma 9 0
+
 H2DO+ + HD2O+ = D3O+ + H3O+
-     -mole_balance   D3O
-     log_k           -0.954242509439324                     # log10(1/9)
-     -gamma          9.0000    0.0000
-     
+     -mole_balance D3O
+     log_k -0.954242509439324 # log10(1/9)
+     -gamma 9 0
+
 H3O+ + HTO = H2TO+ + H2O
-     -mole_balance   H2TO
-     log_k           0.176091259055                          # log10(1.5)
-     -add_logk       Log_alpha_T_H3O+/H2O(l)                 1.0
-     -gamma          9.0000    0.0000
-     
-2H2TO+ = HT2O+ + H3O+
-     -mole_balance   HT2O
-     log_k           -0.477121254719662                      # log10(1/3)
-     -gamma          9.0000    0.0000
-     
+     -mole_balance H2TO
+     log_k 0.176091259055 # log10(1.5)
+     -add_logk Log_alpha_T_H3O+/H2O(l) 1
+     -gamma 9 0
+
+2 H2TO+ = HT2O+ + H3O+
+     -mole_balance HT2O
+     log_k -0.477121254719662 # log10(1/3)
+     -gamma 9 0
+
 H2TO+ + HT2O+ = T3O+ + H3O+
-     -mole_balance   T3O
-     log_k           -0.954242509439324                     # log10(1/9)
-     -gamma          9.0000    0.0000
-     
+     -mole_balance T3O
+     log_k -0.954242509439324 # log10(1/9)
+     -gamma 9 0
+
 H2TO+ + H2DO+ = HDTO+ + H3O+
-     -mole_balance   HDTO
-     log_k           -0.477121254719662                      # log10(1/3)
-     -gamma          9.0000    0.0000
-     
+     -mole_balance HDTO
+     log_k -0.477121254719662 # log10(1/3)
+     -gamma 9 0
+
 H2TO+ + HD2O+ = D2TO+ + H3O+
-     -mole_balance   D2TO
-     log_k           -0.477121254719662                      # log10(1/3)
-     -gamma          9.0000    0.0000
-     
+     -mole_balance D2TO
+     log_k -0.477121254719662 # log10(1/3)
+     -gamma 9 0
+
 H2DO+ + HT2O+ = DT2O+ + H3O+
-     -mole_balance   DT2O
-     log_k           -0.477121254719662                      # log10(1/3)
-     -gamma          9.0000    0.0000
-     
+     -mole_balance DT2O
+     log_k -0.477121254719662 # log10(1/3)
+     -gamma 9 0
+
 H3O+ + H2[18O] = H3[18O]+ + H2O
-     -mole_balance   H3[18O]
-     -add_logk       Log_alpha_18O_H3O+/H2O(l)               1.0
-     -gamma          9.0000    0.0000
+     -mole_balance H3[18O]
+     -add_logk Log_alpha_18O_H3O+/H2O(l) 1
+     -gamma 9 0
 
 H3[18O]+ + H2DO+ = H2D[18O]+ + H3O+
-     -mole_balance   H2D[18O]
-     log_k           0.0
-     -gamma          9.0000    0.0000
-     
+     -mole_balance H2D[18O]
+     log_k 0
+     -gamma 9 0
+
 H3[18O]+ + HD2O+ = HD2[18O]+ + H3O+
-     -mole_balance   HD2[18O]
-     log_k           0.0
-     -gamma          9.0000    0.0000
-     
+     -mole_balance HD2[18O]
+     log_k 0
+     -gamma 9 0
+
 H3[18O]+ + D3O+ = D3[18O]+ + H3O+
-     -mole_balance   D3[18O]
-     log_k           0.0
-     -gamma          9.0000    0.0000
-     
+     -mole_balance D3[18O]
+     log_k 0
+     -gamma 9 0
+
 H3[18O]+ + H2TO+ = H2T[18O]+ + H3O+
-     -mole_balance   H2T[18O]
-     log_k           0.0
-     -gamma          9.0000    0.0000
-     
+     -mole_balance H2T[18O]
+     log_k 0
+     -gamma 9 0
+
 H3[18O]+ + HT2O+ = HT2[18O]+ + H3O+
-     -mole_balance   HT2[18O]
-     log_k           0.0
-     -gamma          9.0000    0.0000
-     
+     -mole_balance HT2[18O]
+     log_k 0
+     -gamma 9 0
+
 H3[18O]+ + T3O+ = T3[18O]+ + H3O+
-     -mole_balance   T3[18O]
-     log_k           0.0
-     -gamma          9.0000    0.0000
-     
+     -mole_balance T3[18O]
+     log_k 0
+     -gamma 9 0
+
 H3[18O]+ + HDTO+ = HDT[18O]+ + H3O+
-     -mole_balance   HDT[18O]
-     log_k           0.0
-     -gamma          9.0000    0.0000
-     
+     -mole_balance HDT[18O]
+     log_k 0
+     -gamma 9 0
+
 H3[18O]+ + D2TO+ = D2T[18O]+ + H3O+
-     -mole_balance   D2T[18O]
-     log_k           0.0
-     -gamma          9.0000    0.0000
-     
+     -mole_balance D2T[18O]
+     log_k 0
+     -gamma 9 0
+
 H3[18O]+ + DT2O+ = DT2[18O]+ + H3O+
-     -mole_balance   DT2[18O]
-     log_k           0.0
-     -gamma          9.0000    0.0000
-     
+     -mole_balance DT2[18O]
+     log_k 0
+     -gamma 9 0
+
 #
 # O2 reactions
 # last update July 31, 2006
@@ -3935,79 +3939,79 @@ H3[18O]+ + DT2O+ = DT2[18O]+ + H3O+
 #
 
 O2 + H2[18O] = O[18O] + H2O
-     log_k           0.301029995663                          # log10(2)
-     -add_logk       Log_alpha_18O_O2(aq)/H2O(l)              1.0
-     -mole_balance   O(0)[18O](0)
-     
-2O[18O] = [18O]2 + O2
-     log_k           -0.602059991327962396                   # -log10(4)
-     -mole_balance   [18O](0)2
+     log_k 0.301029995663 # log10(2)
+     -add_logk Log_alpha_18O_O2(aq)/H2O(l) 1
+     -mole_balance O(0)[18O](0)
+
+2 O[18O] = [18O]2 + O2
+     log_k -0.602059991327962396 # -log10(4)
+     -mole_balance [18O](0)2
 #
 # H2 reactions
 # last update July 31, 2006
 # checked September 19, 2006
 #
 H2 + HDO = HD + H2O
-     -mole_balance   H(0)D(0)
-     -add_logk       Log_alpha_D_H2(aq)/H2O(l)                 1.0
-     
-2HD = D2 + H2
-     -mole_balance   D(0)2
-     log_k           -0.602059991327962396                   # -log10(4)
-     
+     -mole_balance H(0)D(0)
+     -add_logk Log_alpha_D_H2(aq)/H2O(l) 1
+
+2 HD = D2 + H2
+     -mole_balance D(0)2
+     log_k -0.602059991327962396 # -log10(4)
+
 H2 + HTO = HT + H2O
-     -mole_balance   H(0)T(0)
-     -add_logk       Log_alpha_T_H2(aq)/H2O(l)                 1.0
-     
-2HT = T2 + H2
-     -mole_balance   T(0)2
-     log_k           -0.602059991327962396                   # -log10(4)
-     
+     -mole_balance H(0)T(0)
+     -add_logk Log_alpha_T_H2(aq)/H2O(l) 1
+
+2 HT = T2 + H2
+     -mole_balance T(0)2
+     log_k -0.602059991327962396 # -log10(4)
+
 HT + HD = DT + H2
-     -mole_balance   D(0)T(0)
-     log_k           -0.301029995663                         # -log10(2)
+     -mole_balance D(0)T(0)
+     log_k -0.301029995663 # -log10(2)
 #
 # CO2 reactions
 # last update July 31, 2006
 # Checked September 19, 2006
 #
 CO2 + H2[18O] = CO[18O] + H2O
-     log_k           0.301029995663                          # log10(2)
-     -add_logk       Log_alpha_18O_CO2(aq)/H2O(l)            1.0
-     
-2CO[18O] = C[18O]2 + CO2
-     log_k           -0.6020599913279623960                  # log10(1/4)
-     
+     log_k 0.301029995663 # log10(2)
+     -add_logk Log_alpha_18O_CO2(aq)/H2O(l) 1
+
+2 CO[18O] = C[18O]2 + CO2
+     log_k -0.602059991327962396 # log10(1/4)
+
 [13C]O2 + CO[18O] = [13C]O[18O] + CO2
-     log_k           0
-     
+     log_k 0
+
 [13C]O2 + C[18O]2 = [13C][18O]2 + CO2
-     log_k           0
+     log_k 0
 
 [14C]O2 + CO[18O] = [14C]O[18O] + CO2
-     log_k           0
+     log_k 0
 
 [14C]O2 + C[18O]2 = [14C][18O]2 + CO2
-     log_k           0
+     log_k 0
 #
 # HCO3- reactions
 # last update July 31, 2006
 # Checked September 19, 2006
 #
 HCO3- + H2[18O] = HCO2[18O]- + H2O
-     -add_logk       Log_alpha_18O_HCO3-/H2O(l)                   1.0
-     
+     -add_logk Log_alpha_18O_HCO3-/H2O(l) 1
+
 HCO2[18O]- = HCO[18O]O-
-HCO2[18O]- = HC[18O]O2- 
-2HCO2[18O]- = HCO[18O]2- + HCO3-
-HCO[18O]2- = HC[18O]O[18O]- 
-HCO[18O]2- = HC[18O]2O- 
-3HCO2[18O]- = HC[18O]3- + 2HCO3-
+HCO2[18O]- = HC[18O]O2-
+2 HCO2[18O]- = HCO[18O]2- + HCO3-
+HCO[18O]2- = HC[18O]O[18O]-
+HCO[18O]2- = HC[18O]2O-
+3 HCO2[18O]- = HC[18O]3- + 2 HCO3-
 
 HDO + HCO3- = DCO3- + H2O
-     log_k           -0.301029995663                         # -log10(2)
-     -add_logk       Log_alpha_D_HCO3-/H2O(l)                   1.0
-     
+     log_k -0.301029995663 # -log10(2)
+     -add_logk Log_alpha_D_HCO3-/H2O(l) 1
+
 DCO3- + HCO2[18O]- = DCO2[18O]- + HCO3-
 DCO3- + HCO[18O]O- = DCO[18O]O- + HCO3-
 DCO3- + HC[18O]O2- = DC[18O]O2- + HCO3-
@@ -4017,9 +4021,9 @@ DCO3- + HC[18O]2O- = DC[18O]2O- + HCO3-
 DCO3- + HC[18O]3- = DC[18O]3- + HCO3-
 
 HTO + HCO3- = TCO3- + H2O
-     log_k           -0.301029995663                         # -log10(2)
-     -add_logk       Log_alpha_T_HCO3-/H2O(l)                1.0
-     
+     log_k -0.301029995663 # -log10(2)
+     -add_logk Log_alpha_T_HCO3-/H2O(l) 1
+
 TCO3- + HCO2[18O]- = TCO2[18O]- + HCO3-
 TCO3- + HCO[18O]O- = TCO[18O]O- + HCO3-
 TCO3- + HC[18O]O2- = TC[18O]O2- + HCO3-
@@ -4029,8 +4033,8 @@ TCO3- + HC[18O]2O- = TC[18O]2O- + HCO3-
 TCO3- + HC[18O]3- = TC[18O]3- + HCO3-
 
 HCO3- + [13C]O2 = H[13C]O3- + CO2
-     -add_logk       Log_alpha_13C_HCO3-/CO2(aq)             1.0
-     
+     -add_logk Log_alpha_13C_HCO3-/CO2(aq) 1
+
 H[13C]O3- + HCO2[18O]- = H[13C]O2[18O]- + HCO3-
 H[13C]O3- + HCO[18O]O- = H[13C]O[18O]O- + HCO3-
 H[13C]O3- + HC[18O]O2- = H[13C][18O]O2- + HCO3-
@@ -4056,8 +4060,8 @@ H[13C]O3- + TC[18O]2O- = T[13C][18O]2O- + HCO3-
 H[13C]O3- + TC[18O]3- = T[13C][18O]3- + HCO3-
 
 HCO3- + [14C]O2 = H[14C]O3- + CO2
-     -add_logk       Log_alpha_14C_HCO3-/CO2(aq)             1.0
-     
+     -add_logk Log_alpha_14C_HCO3-/CO2(aq) 1
+
 H[14C]O3- + HCO2[18O]- = H[14C]O2[18O]- + HCO3-
 H[14C]O3- + HCO[18O]O- = H[14C]O[18O]O- + HCO3-
 H[14C]O3- + HC[18O]O2- = H[14C][18O]O2- + HCO3-
@@ -4087,210 +4091,210 @@ H[14C]O3- + TC[18O]3- = T[14C][18O]3- + HCO3-
 # Checked September 19, 2006
 #
 CO3-2 + H2[18O] = CO2[18O]-2 + H2O
-     log_k           0.477121254719                          # log10(3)
-     -add_logk       Log_alpha_18O_CO3-2/H2O(l)              1.0
-     
-2CO2[18O]-2 = CO[18O]2-2 + CO3-2
-     log_k           -0.477121254719                         # -log10(3)
-     
+     log_k 0.477121254719 # log10(3)
+     -add_logk Log_alpha_18O_CO3-2/H2O(l) 1
+
+2 CO2[18O]-2 = CO[18O]2-2 + CO3-2
+     log_k -0.477121254719 # -log10(3)
+
 CO2[18O]-2 + CO[18O]2-2 = C[18O]3-2 + CO3-2
-     log_k           -0.954242509439324                     # log10(1/9)
-     
+     log_k -0.954242509439324 # log10(1/9)
+
 CO3-2 + [13C]O2 = [13C]O3-2 + CO2
-     -add_logk       Log_alpha_13C_CO3-2/CO2(aq)             1.0
-     
+     -add_logk Log_alpha_13C_CO3-2/CO2(aq) 1
+
 [13C]O3-2 + CO2[18O]-2 = [13C]O2[18O]-2 + CO3-2
-     log_k           0.0
-     
+     log_k 0
+
 [13C]O3-2 + CO[18O]2-2 = [13C]O[18O]2-2 + CO3-2
-     log_k           0.0
-     
+     log_k 0
+
 [13C]O3-2 + C[18O]3-2 = [13C][18O]3-2 + CO3-2
-     log_k           0.0
-     
+     log_k 0
+
 CO3-2 + [14C]O2 = [14C]O3-2 + CO2
-     -add_logk       Log_alpha_14C_CO3-2/CO2(aq)             1.0
-     
+     -add_logk Log_alpha_14C_CO3-2/CO2(aq) 1
+
 [14C]O3-2 + CO2[18O]-2 = [14C]O2[18O]-2 + CO3-2
-     log_k           0.0
-     
+     log_k 0
+
 [14C]O3-2 + CO[18O]2-2 = [14C]O[18O]2-2 + CO3-2
-     log_k           0.0
-     
+     log_k 0
+
 [14C]O3-2 + C[18O]3-2 = [14C][18O]3-2 + CO3-2
-     log_k           0.0
+     log_k 0
 #
 # CH4 reactions
 # Updated September 19, 2006
 # Checked September 19, 2006
 #
 CH4 + HDO = CH3D + H2O
-     log_k           0.301029995663981198                    # log10(2)
-     -add_logk       Log_alpha_D_CH4(aq)/H2O(l)                 1.0
-     
-2CH3D = CH2D2 + CH4
-     log_k           -0.42596873227228                    # log10(3/8)
-     
-3CH3D = CHD3 + 2CH4
-     log_k           -1.20411998265                          # log10(1/16)
-     
-4CH3D = CD4 + 3CH4
-     log_k           -2.408239965311                        # log10(1/256)
+     log_k 0.301029995663981198 # log10(2)
+     -add_logk Log_alpha_D_CH4(aq)/H2O(l) 1
+
+2 CH3D = CH2D2 + CH4
+     log_k -0.42596873227228 # log10(3/8)
+
+3 CH3D = CHD3 + 2 CH4
+     log_k -1.20411998265 # log10(1/16)
+
+4 CH3D = CD4 + 3 CH4
+     log_k -2.408239965311 # log10(1/256)
 
 CH4 + HTO = CH3T + H2O
-     log_k           0.301029995663981198                    # log10(2)
-     -add_logk       Log_alpha_T_CH4(aq)/H2O(l)                 1.0
+     log_k 0.301029995663981198 # log10(2)
+     -add_logk Log_alpha_T_CH4(aq)/H2O(l) 1
 
-2CH3T = CH2T2 + CH4
-     log_k           -0.42596873227228                    # log10(3/8)
+2 CH3T = CH2T2 + CH4
+     log_k -0.42596873227228 # log10(3/8)
 
-3CH3T = CHT3 + 2CH4
-     log_k           -1.20411998265                          # log10(1/16)
+3 CH3T = CHT3 + 2 CH4
+     log_k -1.20411998265 # log10(1/16)
 
-4CH3T = CT4 + 3CH4
-     log_k           -2.408239965311                        # log10(1/256)
+4 CH3T = CT4 + 3 CH4
+     log_k -2.408239965311 # log10(1/256)
 #
 #  Added mixed DT C methane species May 19, 2006
 #
 CH3T + CHD3 = CD3T + CH4
-     log_k           -0.602059991327962396                  # -log10(4)
+     log_k -0.602059991327962396 # -log10(4)
 
 CH2T2 + CH2D2 = CD2T2 + CH4
-     log_k           -0.7781512503836                     # -log10(6)
+     log_k -0.7781512503836 # -log10(6)
 
 CHT3 + CH3D = CDT3 + CH4
-     log_k           -0.602059991327962396                  # -log10(4)
+     log_k -0.602059991327962396 # -log10(4)
 
 [13C]O2 + CH4 = [13C]H4 + CO2
-     -add_logk       Log_alpha_13C_CH4(aq)/CO2(aq)           1.0
+     -add_logk Log_alpha_13C_CH4(aq)/CO2(aq) 1
 
-[13C]H4 + CH3D = [13C]H3D  + CH4
+[13C]H4 + CH3D = [13C]H3D + CH4
 [13C]H4 + CH2D2 = [13C]H2D2 + CH4
-[13C]H4 + CHD3 = [13C]HD3  + CH4
-[13C]H4 + CD4 = [13C]D4   + CH4
-[13C]H4 + CH3T = [13C]H3T  + CH4
+[13C]H4 + CHD3 = [13C]HD3 + CH4
+[13C]H4 + CD4 = [13C]D4 + CH4
+[13C]H4 + CH3T = [13C]H3T + CH4
 [13C]H4 + CH2T2 = [13C]H2T2 + CH4
-[13C]H4 + CHT3 = [13C]HT3  + CH4
-[13C]H4 + CT4 = [13C]T4   + CH4
-[13C]H4 + CD3T = [13C]D3T  + CH4
+[13C]H4 + CHT3 = [13C]HT3 + CH4
+[13C]H4 + CT4 = [13C]T4 + CH4
+[13C]H4 + CD3T = [13C]D3T + CH4
 [13C]H4 + CD2T2 = [13C]D2T2 + CH4
-[13C]H4 + CDT3 = [13C]DT3  + CH4
+[13C]H4 + CDT3 = [13C]DT3 + CH4
 
 [14C]O2 + CH4 = [14C]H4 + CO2
-     -add_logk       Log_alpha_14C_CH4(aq)/CO2(aq)           1.0
+     -add_logk Log_alpha_14C_CH4(aq)/CO2(aq) 1
 #
 #  Added mixed DT 14C methane species May 19, 2006
 #
-[14C]H4 + CH3D = [14C]H3D  + CH4
+[14C]H4 + CH3D = [14C]H3D + CH4
 [14C]H4 + CH2D2 = [14C]H2D2 + CH4
-[14C]H4 + CHD3 = [14C]HD3  + CH4
-[14C]H4 + CD4 = [14C]D4   + CH4
-[14C]H4 + CH3T = [14C]H3T  + CH4
+[14C]H4 + CHD3 = [14C]HD3 + CH4
+[14C]H4 + CD4 = [14C]D4 + CH4
+[14C]H4 + CH3T = [14C]H3T + CH4
 [14C]H4 + CH2T2 = [14C]H2T2 + CH4
-[14C]H4 + CHT3 = [14C]HT3  + CH4
-[14C]H4 + CT4 = [14C]T4   + CH4
-[14C]H4 + CD3T = [14C]D3T  + CH4
+[14C]H4 + CHT3 = [14C]HT3 + CH4
+[14C]H4 + CT4 = [14C]T4 + CH4
+[14C]H4 + CD3T = [14C]D3T + CH4
 [14C]H4 + CD2T2 = [14C]D2T2 + CH4
-[14C]H4 + CDT3 = [14C]DT3  + CH4
+[14C]H4 + CDT3 = [14C]DT3 + CH4
 #
 #  HSO4- reactions
 #  Updated September 28, 2006
 #  Checked September 28, 2006
 #
 HSO4- + HDO = DSO4- + H2O
-     log_k           -0.301029995663                  # -log10(2)
-     -add_logk       Log_alpha_D_HSO4-/H2O(l)           1.0
-     -mole_balance   DS(6)O4-
+     log_k -0.301029995663 # -log10(2)
+     -add_logk Log_alpha_D_HSO4-/H2O(l) 1
+     -mole_balance DS(6)O4-
 
 HSO4- + HTO = TSO4- + H2O
-     log_k           -0.301029995663                  # -log10(2)
-     -add_logk       Log_alpha_T_HSO4-/H2O(l)           1.0
-     -mole_balance   TS(6)O4-
+     log_k -0.301029995663 # -log10(2)
+     -add_logk Log_alpha_T_HSO4-/H2O(l) 1
+     -mole_balance TS(6)O4-
 
 [34S]O4-2 + HSO4- = H[34S]O4- + SO4-2
-     -add_logk       Log_alpha_34S_HSO4-/SO4-2       1.0
-     -mole_balance   H[34S](6)O4-
+     -add_logk Log_alpha_34S_HSO4-/SO4-2 1
+     -mole_balance H[34S](6)O4-
 
 H[34S]O4- + DSO4- = D[34S]O4- + HSO4-
-     -mole_balance   D[34S](6)O4
+     -mole_balance D[34S](6)O4
 
 H[34S]O4- + TSO4- = T[34S]O4- + HSO4-
-     -mole_balance   T[34S](6)O4-
+     -mole_balance T[34S](6)O4-
 #
 # S-2 reactions
 #
 S-2 + H[34S]- = [34S]-2 + HS-
-     -add_logk       Log_alpha_34S_S-2/HS-           1.0
-     -mole_balance   [34S](-2)
-     -gamma          5.0000    0.0000
+     -add_logk Log_alpha_34S_S-2/HS- 1
+     -mole_balance [34S](-2)
+     -gamma 5 0
 #
 #  HS- reactions
 #
 HS- + HDO = DS- + H2O
-     log_k           -0.301029995663                 # -log10(2)
-     -add_logk       Log_alpha_D_HS-/H2O(l)             1.0
-     -mole_balance   DS(-2)
-     -gamma          3.5000    0.0000
+     log_k -0.301029995663 # -log10(2)
+     -add_logk Log_alpha_D_HS-/H2O(l) 1
+     -mole_balance DS(-2)
+     -gamma 3.5 0
 
 HS- + HTO = TS- + H2O
-     log_k           -0.301029995663                 # -log10(2)
-     -add_logk       Log_alpha_T_HS-/H2O(l)             1.0
-     -mole_balance   TS(-2)
-     -gamma          3.5000    0.0000
+     log_k -0.301029995663 # -log10(2)
+     -add_logk Log_alpha_T_HS-/H2O(l) 1
+     -mole_balance TS(-2)
+     -gamma 3.5 0
 
 HS- + [34S]O4-2 = H[34S]- + SO4-2
-     -add_logk       Log_alpha_34S_HS-/SO4-2         1.0
-     -mole_balance   H[34S](-2)
-     -gamma          3.5000    0.0000
+     -add_logk Log_alpha_34S_HS-/SO4-2 1
+     -mole_balance H[34S](-2)
+     -gamma 3.5 0
 
 H[34S]- + DS- = D[34S]- + HS-
-     -gamma          3.5000    0.0000
-     -mole_balance   D[34S](-2)
+     -gamma 3.5 0
+     -mole_balance D[34S](-2)
 
 H[34S]- + TS- = T[34S]- + HS-
-     -gamma          3.5000    0.0000
-     -mole_balance   T[34S](-2)
+     -gamma 3.5 0
+     -mole_balance T[34S](-2)
 #
 # H2S reactions
 #
 H2S + HDO = HDS + H2O
-     -add_logk       Log_alpha_D_H2S(aq)/H2O(l)         1.0
-     -mole_balance   HDS(-2)
+     -add_logk Log_alpha_D_H2S(aq)/H2O(l) 1
+     -mole_balance HDS(-2)
 
-2HDS = D2S + H2S
-     log_k           -0.602059991327962396           # -log10(4)
-     -mole_balance   D2S(-2)
+2 HDS = D2S + H2S
+     log_k -0.602059991327962396 # -log10(4)
+     -mole_balance D2S(-2)
 
 H2S + HTO = HTS + H2O
-     -add_logk       Log_alpha_T_H2S(aq)/H2O(l)         1.0
-     -mole_balance   HTS(-2)
+     -add_logk Log_alpha_T_H2S(aq)/H2O(l) 1
+     -mole_balance HTS(-2)
 
-2HTS = T2S + H2S
-     log_k           -0.602059991327962396           # -log10(4)
-     -mole_balance   T2S(-2)
+2 HTS = T2S + H2S
+     log_k -0.602059991327962396 # -log10(4)
+     -mole_balance T2S(-2)
 
 HDS + HTS = DTS + H2S
-     log_k           -0.301029995663                         # log10(1/2)
-     -mole_balance   DTS(-2)
+     log_k -0.301029995663 # log10(1/2)
+     -mole_balance DTS(-2)
 
 H[34S]- + H2S = H2[34S] + HS-
-     -add_logk       Log_alpha_34S_H2S(aq)/HS-           1.0
-     -mole_balance   H2[34S](-2)
+     -add_logk Log_alpha_34S_H2S(aq)/HS- 1
+     -mole_balance H2[34S](-2)
 
 H2[34S] + HDS = HD[34S] + H2S
-     -mole_balance   HD[34S](-2)
+     -mole_balance HD[34S](-2)
 
 H2[34S] + D2S = D2[34S] + H2S
-     -mole_balance   D2[34S](-2)
+     -mole_balance D2[34S](-2)
 
 H2[34S] + HTS = HT[34S] + H2S
-     -mole_balance   HT[34S](-2)
+     -mole_balance HT[34S](-2)
 
 H2[34S] + T2S = T2[34S] + H2S
-     -mole_balance   T2[34S](-2)
+     -mole_balance T2[34S](-2)
 
 H2[34S] + DTS = DT[34S] + H2S
-     -mole_balance   DT[34S](-2)
+     -mole_balance DT[34S](-2)
 #
 #   NO2- reactions
 #   Updated March 20, 2006
@@ -4298,177 +4302,177 @@ H2[34S] + DTS = DT[34S] + H2S
 #   Checked September 19, 2006
 #
 [15N]O3- + NO2- = [15N]O2- + NO3-
-     -add_logk       Log_alpha_15N_NO2-/NO3-                1.0
-     -gamma          3.0000    0.0000
+     -add_logk Log_alpha_15N_NO2-/NO3- 1
+     -gamma 3 0
 #
 # N2 reactions
 #
 N2 + [15N]O3- = N[15N] + NO3-
-     log_k           0.301029995663                         # log10(2)
-     -add_logk       Log_alpha_15N_N2(aq)/NO3-                  1.0
-     -mole_balance   [15N](0)N(0)
-2N[15N] = [15N]2 + N2
-     log_k           -0.602059991327962396                   # -log10(4)
-     -mole_balance   [15N](0)2
+     log_k 0.301029995663 # log10(2)
+     -add_logk Log_alpha_15N_N2(aq)/NO3- 1
+     -mole_balance [15N](0)N(0)
+2 N[15N] = [15N]2 + N2
+     log_k -0.602059991327962396 # -log10(4)
+     -mole_balance [15N](0)2
 #
 # NH3 reactions
-#     
+#
 HDO + NH3 = NH2D + H2O
-     log_k           0.176091259055                        # log10(1.5)
-     -add_logk       Log_alpha_D_NH3(aq)/H2O(l)                1.0
-     
-2NH2D = NHD2 + NH3
-     log_k           -0.477121254719                         # -log10(3)
-     
-3NH2D = ND3 + 2NH3
-     -logk           -1.431363764158                         # log10(1/27)
+     log_k 0.176091259055 # log10(1.5)
+     -add_logk Log_alpha_D_NH3(aq)/H2O(l) 1
+
+2 NH2D = NHD2 + NH3
+     log_k -0.477121254719 # -log10(3)
+
+3 NH2D = ND3 + 2 NH3
+     -logk -1.431363764158 # log10(1/27)
 
 HTO + NH3 = NH2T + H2O
-     log_k           0.176091259055                       # log10(1.5)
-     -add_logk       Log_alpha_T_NH3(aq)/H2O(l)                1.0
+     log_k 0.176091259055 # log10(1.5)
+     -add_logk Log_alpha_T_NH3(aq)/H2O(l) 1
 
-2NH2T = NHT2 + NH3
-     log_k           -0.477121254719662                      # log10(1/3)
+2 NH2T = NHT2 + NH3
+     log_k -0.477121254719662 # log10(1/3)
+
+3 NH2T = NT3 + 2 NH3
+     -logk -1.431363764158 # log10(1/27)
 
-3NH2T = NT3 + 2NH3
-     -logk           -1.431363764158                         # log10(1/27)
-     
 NHD2 + NH2T = ND2T + NH3
-     log_k           -0.477121254719                       # -log10(3)
-     
+     log_k -0.477121254719 # -log10(3)
+
 NH2D + NHT2 = NDT2 + NH3
-     log_k           -0.477121254719                       # -log10(3)
-     
+     log_k -0.477121254719 # -log10(3)
+
 # Checked September 19, 2006
-     
+
 NH3 + [15N]O3- = [15N]H3 + NO3-
-     -add_logk       Log_alpha_15N_NH3(aq)/NO3-                 1.0
-     -mole_balance   [15N](-3)H3
-     
+     -add_logk Log_alpha_15N_NH3(aq)/NO3- 1
+     -mole_balance [15N](-3)H3
+
 [15N]H3 + NH2D = [15N]H2D + NH3
 [15N]H3 + NHD2 = [15N]HD2 + NH3
-[15N]H3 + ND3 = [15N]D3  + NH3
+[15N]H3 + ND3 = [15N]D3 + NH3
 [15N]H3 + NH2T = [15N]H2T + NH3
 [15N]H3 + NHT2 = [15N]HT2 + NH3
-[15N]H3 + NT3 = [15N]T3  + NH3
+[15N]H3 + NT3 = [15N]T3 + NH3
 [15N]H3 + ND2T = [15N]D2T + NH3
 [15N]H3 + NDT2 = [15N]DT2 + NH3
-#     
+#
 # NH4+ reactions
 # Updated September 19, 2006
 # Checked September 19, 2006
-#     
+#
 HDO + NH4+ = NH3D+ + H2O
-     log_k           0.301029995663                         # log10(2)
-     -add_logk       Log_alpha_D_NH4+/H2O(l)                   1.0
-     -mole_balance   N(-3)H3D
-     -gamma          2.5000    0.0000
-     
-2NH3D+ = NH2D2+ + NH4+
-     log_k           -0.42596873227228                    # log10(3/8)
-     -mole_balance   N(-3)H2D2
-     -gamma          2.5000    0.0000
-     
-3NH3D+ = NHD3+ + 2NH4+
-     log_k           -1.20411998265                          # log10(1/16)
-     -mole_balance   N(-3)HD3
-     -gamma          2.5000    0.0000
-     
-4NH3D+ = ND4+ + 3NH4+
-     log_k           -2.408239965311                        # log10(1/256)
-     -mole_balance   N(-3)D4
-     -gamma          2.5000    0.0000
-     
+     log_k 0.301029995663 # log10(2)
+     -add_logk Log_alpha_D_NH4+/H2O(l) 1
+     -mole_balance N(-3)H3D
+     -gamma 2.5 0
+
+2 NH3D+ = NH2D2+ + NH4+
+     log_k -0.42596873227228 # log10(3/8)
+     -mole_balance N(-3)H2D2
+     -gamma 2.5 0
+
+3 NH3D+ = NHD3+ + 2 NH4+
+     log_k -1.20411998265 # log10(1/16)
+     -mole_balance N(-3)HD3
+     -gamma 2.5 0
+
+4 NH3D+ = ND4+ + 3 NH4+
+     log_k -2.408239965311 # log10(1/256)
+     -mole_balance N(-3)D4
+     -gamma 2.5 0
+
 HTO + NH4+ = NH3T+ + H2O
-     log_k           0.301029995663                         # log10(2)
-     -add_logk       Log_alpha_T_NH4+/H2O(l)                   1.0
-     -mole_balance   N(-3)H3T
-     -gamma          2.5000    0.0000
-     
-2NH3T+ = NH2T2+ + NH4+
-     log_k           -0.42596873227228                    # log10(3/8)
-     -mole_balance   N(-3)H2T2
-     -gamma          2.5000    0.0000
-     
-3NH3T+ = NHT3+ + 2NH4+
-     log_k           -1.20411998265                          # log10(1/16)
-     -mole_balance   N(-3)HT3
-     -gamma          2.5000    0.0000
-     
-4NH3T+ = NT4+ + 3NH4+
-     log_k           -2.408239965311                        # log10(1/256)
-     -mole_balance   N(-3)T4
-     -gamma          2.5000    0.0000
-#     
+     log_k 0.301029995663 # log10(2)
+     -add_logk Log_alpha_T_NH4+/H2O(l) 1
+     -mole_balance N(-3)H3T
+     -gamma 2.5 0
+
+2 NH3T+ = NH2T2+ + NH4+
+     log_k -0.42596873227228 # log10(3/8)
+     -mole_balance N(-3)H2T2
+     -gamma 2.5 0
+
+3 NH3T+ = NHT3+ + 2 NH4+
+     log_k -1.20411998265 # log10(1/16)
+     -mole_balance N(-3)HT3
+     -gamma 2.5 0
+
+4 NH3T+ = NT4+ + 3 NH4+
+     log_k -2.408239965311 # log10(1/256)
+     -mole_balance N(-3)T4
+     -gamma 2.5 0
+#
 # Updated September 19, 2006
 # Checked September 19, 2006
-#     
+#
 NHD3+ + NH3T+ = ND3T+ + NH4+
-     log_k           -0.602059991327962396                   # -log10(4)
-     -mole_balance   N(-3)D3T
-     -gamma          2.5000    0.0000
-     
+     log_k -0.602059991327962396 # -log10(4)
+     -mole_balance N(-3)D3T
+     -gamma 2.5 0
+
 NH2D2+ + NH2T2+ = ND2T2+ + NH4+
-     log_k           -0.7781512503836                      # -log10(6)
-     -mole_balance   N(-3)D2T2
-     -gamma          2.5000    0.0000
-     
+     log_k -0.7781512503836 # -log10(6)
+     -mole_balance N(-3)D2T2
+     -gamma 2.5 0
+
 NH3D+ + NHT3+ = NDT3+ + NH4+
-     log_k           -0.602059991327962396                   # -log10(4)
-     -mole_balance   N(-3)DT3
-     -gamma          2.5000    0.0000
-     
+     log_k -0.602059991327962396 # -log10(4)
+     -mole_balance N(-3)DT3
+     -gamma 2.5 0
+
 [15N]H3 + NH4+ = [15N]H4+ + NH3
-     -add_logk       Log_alpha_15N_NH4+/NH3(aq)              1.0
-     -mole_balance   [15N](-3)H4
-     -gamma          2.5000    0.0000
-     
+     -add_logk Log_alpha_15N_NH4+/NH3(aq) 1
+     -mole_balance [15N](-3)H4
+     -gamma 2.5 0
+
 [15N]H4+ + NH3D+ = [15N]H3D+ + NH4+
-     -mole_balance   [15N](-3)H3D
-     -gamma          2.5000    0.0000
-     
+     -mole_balance [15N](-3)H3D
+     -gamma 2.5 0
+
 [15N]H4+ + NH2D2+ = [15N]H2D2+ + NH4+
-     -mole_balance   [15N](-3)H2D2
-     -gamma          2.5000    0.0000
-     
+     -mole_balance [15N](-3)H2D2
+     -gamma 2.5 0
+
 [15N]H4+ + NHD3+ = [15N]HD3+ + NH4+
-     -mole_balance   [15N](-3)HD3
-     -gamma          2.5000    0.0000
-     
+     -mole_balance [15N](-3)HD3
+     -gamma 2.5 0
+
 [15N]H4+ + ND4+ = [15N]D4+ + NH4+
-     -mole_balance   [15N](-3)D4+
-     -gamma          2.5000    0.0000
-     
+     -mole_balance [15N](-3)D4+
+     -gamma 2.5 0
+
 [15N]H4+ + NH3T+ = [15N]H3T+ + NH4+
-     -mole_balance   [15N](-3)H3T
-     -gamma          2.5000    0.0000
-     
+     -mole_balance [15N](-3)H3T
+     -gamma 2.5 0
+
 [15N]H4+ + NH2T2+ = [15N]H2T2+ + NH4+
-     -mole_balance   [15N](-3)H2T2
-     -gamma          2.5000    0.0000
-     
+     -mole_balance [15N](-3)H2T2
+     -gamma 2.5 0
+
 [15N]H4+ + NHT3+ = [15N]HT3+ + NH4+
-     -mole_balance   [15N](-3)HT3
-     -gamma          2.5000    0.0000
-     
+     -mole_balance [15N](-3)HT3
+     -gamma 2.5 0
+
 [15N]H4+ + NT4+ = [15N]T4+ + NH4+
-     -mole_balance   [15N](-3)T4+
-     -gamma          2.5000    0.0000
-     
+     -mole_balance [15N](-3)T4+
+     -gamma 2.5 0
+
 [15N]H4+ + ND3T+ = [15N]D3T+ + NH4+
-     -mole_balance   [15N](-3)D3T
-     -gamma          2.5000    0.0000
-     
+     -mole_balance [15N](-3)D3T
+     -gamma 2.5 0
+
 [15N]H4+ + ND2T2+ = [15N]D2T2+ + NH4+
-     -mole_balance   [15N](-3)D2T2
-     -gamma          2.5000    0.0000
-     
+     -mole_balance [15N](-3)D2T2
+     -gamma 2.5 0
+
 [15N]H4+ + NDT3+ = [15N]DT3+ + NH4+
-     -mole_balance   [15N](-3)DT3
-     -gamma          2.5000    0.0000
-#     
+     -mole_balance [15N](-3)DT3
+     -gamma 2.5 0
+#
 # Missing NH4SO4- reactions
-#     
+#
 #
 # Missing PO4-2 reactions
 #
@@ -4489,18 +4493,18 @@ HF + HTO = TF + H2O
 HF2- + HDO = DF2- + H2O
 HF2- + HTO = TF2- + H2O
 #
-# CaOH reactions 
+# CaOH reactions
 #
 CaOH+ + [18O]H- = Ca[18O]H+ + OH-
-     -mole_balance   Ca[18O]H
+     -mole_balance Ca[18O]H
 CaOH+ + OD- = CaOD+ + OH-
-     -mole_balance   CaOD
+     -mole_balance CaOD
 CaOH+ + [18O]D- = Ca[18O]D+ + OH-
-     -mole_balance   Ca[18O]D
+     -mole_balance Ca[18O]D
 CaOH+ + OT- = CaOT+ + OH-
-     -mole_balance   CaOT+
+     -mole_balance CaOT+
 CaOH+ + [18O]T- = Ca[18O]T+ + OH-
-     -mole_balance   Ca[18O]T
+     -mole_balance Ca[18O]T
 #
 # CaCO3 reactions
 #
@@ -4519,219 +4523,219 @@ CaCO3 + [14C][18O]3-2 = Ca[14C][18O]3 + CO3-2
 # CaHCO3+ reactions
 #
 CaHCO3+ + HCO2[18O]- = CaHCO2[18O]+ + HCO3-
-     -gamma          5.4000    0.0000
+     -gamma 5.4 0
 
 CaHCO3+ + HCO[18O]O- = CaHCO[18O]O+ + HCO3-
-     -gamma          5.4000    0.0000
+     -gamma 5.4 0
 
 CaHCO3+ + HC[18O]O2- = CaHC[18O]O2+ + HCO3-
-     -gamma          5.4000    0.0000
+     -gamma 5.4 0
 
 CaHCO3+ + HCO[18O]2- = CaHCO[18O]2+ + HCO3-
-     -gamma          5.4000    0.0000
+     -gamma 5.4 0
 
 CaHCO3+ + HC[18O]O[18O]- = CaHC[18O]O[18O]+ + HCO3-
-     -gamma          5.4000    0.0000
+     -gamma 5.4 0
 
 CaHCO3+ + HC[18O]2O- = CaHC[18O]2O+ + HCO3-
-     -gamma          5.4000    0.0000
+     -gamma 5.4 0
 
 CaHCO3+ + HC[18O]3- = CaHC[18O]3+ + HCO3-
-     -gamma          5.4000    0.0000
+     -gamma 5.4 0
 
 CaHCO3+ + H[13C]O3- = CaH[13C]O3+ + HCO3-
-     -gamma          5.4000    0.0000
+     -gamma 5.4 0
 
 CaHCO3+ + H[13C]O2[18O]- = CaH[13C]O2[18O]+ + HCO3-
-     -gamma          5.4000    0.0000
+     -gamma 5.4 0
 
 CaHCO3+ + H[13C]O[18O]O- = CaH[13C]O[18O]O+ + HCO3-
-     -gamma          5.4000    0.0000
+     -gamma 5.4 0
 
 CaHCO3+ + H[13C][18O]O2- = CaH[13C][18O]O2+ + HCO3-
-     -gamma          5.4000    0.0000
+     -gamma 5.4 0
 
 CaHCO3+ + H[13C]O[18O]2- = CaH[13C]O[18O]2+ + HCO3-
-     -gamma          5.4000    0.0000
+     -gamma 5.4 0
 
 CaHCO3+ + H[13C][18O]O[18O]- = CaH[13C][18O]O[18O]+ + HCO3-
-     -gamma          5.4000    0.0000
+     -gamma 5.4 0
 
 CaHCO3+ + H[13C][18O]2O- = CaH[13C][18O]2O+ + HCO3-
-     -gamma          5.4000    0.0000
+     -gamma 5.4 0
 
 CaHCO3+ + H[13C][18O]3- = CaH[13C][18O]3+ + HCO3-
-     -gamma          5.4000    0.0000
+     -gamma 5.4 0
 
 CaHCO3+ + H[14C]O3- = CaH[14C]O3+ + HCO3-
-     -gamma          5.4000    0.0000
+     -gamma 5.4 0
 
 CaHCO3+ + H[14C]O2[18O]- = CaH[14C]O2[18O]+ + HCO3-
-     -gamma          5.4000    0.0000
+     -gamma 5.4 0
 
 CaHCO3+ + H[14C]O[18O]O- = CaH[14C]O[18O]O+ + HCO3-
-     -gamma          5.4000    0.0000
+     -gamma 5.4 0
 
 CaHCO3+ + H[14C][18O]O2- = CaH[14C][18O]O2+ + HCO3-
-     -gamma          5.4000    0.0000
+     -gamma 5.4 0
 
 CaHCO3+ + H[14C]O[18O]2- = CaH[14C]O[18O]2+ + HCO3-
-     -gamma          5.4000    0.0000
+     -gamma 5.4 0
 
 CaHCO3+ + H[14C][18O]O[18O]- = CaH[14C][18O]O[18O]+ + HCO3-
-     -gamma          5.4000    0.0000
+     -gamma 5.4 0
 
 CaHCO3+ + H[14C][18O]2O- = CaH[14C][18O]2O+ + HCO3-
-     -gamma          5.4000    0.0000
+     -gamma 5.4 0
 
 CaHCO3+ + H[14C][18O]3- = CaH[14C][18O]3+ + HCO3-
-     -gamma          5.4000    0.0000
+     -gamma 5.4 0
 
 # DCO3-
 CaHCO3+ + DCO3- = CaDCO3+ + HCO3-
-     -gamma          5.4000    0.0000
+     -gamma 5.4 0
 
 CaHCO3+ + DCO2[18O]- = CaDCO2[18O]+ + HCO3-
-     -gamma          5.4000    0.0000
+     -gamma 5.4 0
 
 CaHCO3+ + DCO[18O]O- = CaDCO[18O]O+ + HCO3-
-     -gamma          5.4000    0.0000
+     -gamma 5.4 0
 
 CaHCO3+ + DC[18O]O2- = CaDC[18O]O2+ + HCO3-
-     -gamma          5.4000    0.0000
+     -gamma 5.4 0
 
 CaHCO3+ + DCO[18O]2- = CaDCO[18O]2+ + HCO3-
-     -gamma          5.4000    0.0000
+     -gamma 5.4 0
 
 CaHCO3+ + DC[18O]O[18O]- = CaDC[18O]O[18O]+ + HCO3-
-     -gamma          5.4000    0.0000
+     -gamma 5.4 0
 
 CaHCO3+ + DC[18O]2O- = CaDC[18O]2O+ + HCO3-
-     -gamma          5.4000    0.0000
+     -gamma 5.4 0
 
 CaHCO3+ + DC[18O]3- = CaDC[18O]3+ + HCO3-
-     -gamma          5.4000    0.0000
+     -gamma 5.4 0
 
 CaHCO3+ + D[13C]O3- = CaD[13C]O3+ + HCO3-
-     -gamma          5.4000    0.0000
+     -gamma 5.4 0
 
 CaHCO3+ + D[13C]O2[18O]- = CaD[13C]O2[18O]+ + HCO3-
-     -gamma          5.4000    0.0000
+     -gamma 5.4 0
 
 CaHCO3+ + D[13C]O[18O]O- = CaD[13C]O[18O]O+ + HCO3-
-     -gamma          5.4000    0.0000
+     -gamma 5.4 0
 
 CaHCO3+ + D[13C][18O]O2- = CaD[13C][18O]O2+ + HCO3-
-     -gamma          5.4000    0.0000
+     -gamma 5.4 0
 
 CaHCO3+ + D[13C]O[18O]2- = CaD[13C]O[18O]2+ + HCO3-
-     -gamma          5.4000    0.0000
+     -gamma 5.4 0
 
 CaHCO3+ + D[13C][18O]O[18O]- = CaD[13C][18O]O[18O]+ + HCO3-
-     -gamma          5.4000    0.0000
+     -gamma 5.4 0
 
 CaHCO3+ + D[13C][18O]2O- = CaD[13C][18O]2O+ + HCO3-
-     -gamma          5.4000    0.0000
+     -gamma 5.4 0
 
 CaHCO3+ + D[13C][18O]3- = CaD[13C][18O]3+ + HCO3-
-     -gamma          5.4000    0.0000
+     -gamma 5.4 0
 
 CaHCO3+ + D[14C]O3- = CaD[14C]O3+ + HCO3-
-     -gamma          5.4000    0.0000
+     -gamma 5.4 0
 
 CaHCO3+ + D[14C]O2[18O]- = CaD[14C]O2[18O]+ + HCO3-
-     -gamma          5.4000    0.0000
+     -gamma 5.4 0
 
 CaHCO3+ + D[14C]O[18O]O- = CaD[14C]O[18O]O+ + HCO3-
-     -gamma          5.4000    0.0000
+     -gamma 5.4 0
 
 CaHCO3+ + D[14C][18O]O2- = CaD[14C][18O]O2+ + HCO3-
-     -gamma          5.4000    0.0000
+     -gamma 5.4 0
 
 CaHCO3+ + D[14C]O[18O]2- = CaD[14C]O[18O]2+ + HCO3-
-     -gamma          5.4000    0.0000
+     -gamma 5.4 0
 
 CaHCO3+ + D[14C][18O]O[18O]- = CaD[14C][18O]O[18O]+ + HCO3-
-     -gamma          5.4000    0.0000
+     -gamma 5.4 0
 
 CaHCO3+ + D[14C][18O]2O- = CaD[14C][18O]2O+ + HCO3-
-     -gamma          5.4000    0.0000
+     -gamma 5.4 0
 
 CaHCO3+ + D[14C][18O]3- = CaD[14C][18O]3+ + HCO3-
-     -gamma          5.4000    0.0000
+     -gamma 5.4 0
 
 # TCO3-
 CaHCO3+ + TCO3- = CaTCO3+ + HCO3-
-     -gamma          5.4000    0.0000
+     -gamma 5.4 0
 
 CaHCO3+ + TCO2[18O]- = CaTCO2[18O]+ + HCO3-
-     -gamma          5.4000    0.0000
+     -gamma 5.4 0
 
 CaHCO3+ + TCO[18O]O- = CaTCO[18O]O+ + HCO3-
-     -gamma          5.4000    0.0000
+     -gamma 5.4 0
 
 CaHCO3+ + TC[18O]O2- = CaTC[18O]O2+ + HCO3-
-     -gamma          5.4000    0.0000
+     -gamma 5.4 0
 
 CaHCO3+ + TCO[18O]2- = CaTCO[18O]2+ + HCO3-
-     -gamma          5.4000    0.0000
+     -gamma 5.4 0
 
 CaHCO3+ + TC[18O]O[18O]- = CaTC[18O]O[18O]+ + HCO3-
-     -gamma          5.4000    0.0000
+     -gamma 5.4 0
 
 CaHCO3+ + TC[18O]2O- = CaTC[18O]2O+ + HCO3-
-     -gamma          5.4000    0.0000
+     -gamma 5.4 0
 
 CaHCO3+ + TC[18O]3- = CaTC[18O]3+ + HCO3-
-     -gamma          5.4000    0.0000
+     -gamma 5.4 0
 
 CaHCO3+ + T[13C]O3- = CaT[13C]O3+ + HCO3-
-     -gamma          5.4000    0.0000
+     -gamma 5.4 0
 
 CaHCO3+ + T[13C]O2[18O]- = CaT[13C]O2[18O]+ + HCO3-
-     -gamma          5.4000    0.0000
+     -gamma 5.4 0
 
 CaHCO3+ + T[13C]O[18O]O- = CaT[13C]O[18O]O+ + HCO3-
-     -gamma          5.4000    0.0000
+     -gamma 5.4 0
 
 CaHCO3+ + T[13C][18O]O2- = CaT[13C][18O]O2+ + HCO3-
-     -gamma          5.4000    0.0000
+     -gamma 5.4 0
 
 CaHCO3+ + T[13C]O[18O]2- = CaT[13C]O[18O]2+ + HCO3-
-     -gamma          5.4000    0.0000
+     -gamma 5.4 0
 
 CaHCO3+ + T[13C][18O]O[18O]- = CaT[13C][18O]O[18O]+ + HCO3-
-     -gamma          5.4000    0.0000
+     -gamma 5.4 0
 
 CaHCO3+ + T[13C][18O]2O- = CaT[13C][18O]2O+ + HCO3-
-     -gamma          5.4000    0.0000
+     -gamma 5.4 0
 
 CaHCO3+ + T[13C][18O]3- = CaT[13C][18O]3+ + HCO3-
-     -gamma          5.4000    0.0000
+     -gamma 5.4 0
 
 CaHCO3+ + T[14C]O3- = CaT[14C]O3+ + HCO3-
-     -gamma          5.4000    0.0000
+     -gamma 5.4 0
 
 CaHCO3+ + T[14C]O2[18O]- = CaT[14C]O2[18O]+ + HCO3-
-     -gamma          5.4000    0.0000
+     -gamma 5.4 0
 
 CaHCO3+ + T[14C]O[18O]O- = CaT[14C]O[18O]O+ + HCO3-
-     -gamma          5.4000    0.0000
+     -gamma 5.4 0
 
 CaHCO3+ + T[14C][18O]O2- = CaT[14C][18O]O2+ + HCO3-
-     -gamma          5.4000    0.0000
+     -gamma 5.4 0
 
 CaHCO3+ + T[14C]O[18O]2- = CaT[14C]O[18O]2+ + HCO3-
-     -gamma          5.4000    0.0000
+     -gamma 5.4 0
 
 CaHCO3+ + T[14C][18O]O[18O]- = CaT[14C][18O]O[18O]+ + HCO3-
-     -gamma          5.4000    0.0000
+     -gamma 5.4 0
 
 CaHCO3+ + T[14C][18O]2O- = CaT[14C][18O]2O+ + HCO3-
-     -gamma          5.4000    0.0000
+     -gamma 5.4 0
 
 CaHCO3+ + T[14C][18O]3- = CaT[14C][18O]3+ + HCO3-
-     -gamma          5.4000    0.0000
+     -gamma 5.4 0
 #
 # CaSO4 reactions
 #
@@ -4858,13 +4862,13 @@ MgHCO3+ + T[14C][18O]3- = MgT[14C][18O]3+ + HCO3-
 MgSO4 + [34S]O4-2 = Mg[34S]O4 + SO4-2
 #
 # Missing MgPO4- reactions
-#     
+#
 #
 # Missing MgHPO4 reactions
-#     
+#
 #
 # Missing Mg2PO4+ reactions
-#     
+#
 #
 # NaOH reactions
 #
@@ -4982,7 +4986,7 @@ KOH + OT- = KOT + OH-
 KOH + [18O]T- = K[18O]T + OH-
 #
 # KSO4- reactions
-#     
+#
 KSO4- + [34S]O4-2 = K[34S]O4- + SO4-2
 #
 # Added FeOH+ reactions 16Dec09
@@ -5098,171 +5102,171 @@ FeHSO4+ + T[34S]O4- = FeT[34S]O4+ + HSO4-
 # Added Fe(HS)2 reactions 16Dec09
 # Revised 17Dec09, limited the number of species
 #
-Fe(HS)2 + HS- + DS- = FeHSDS + 2HS-
-Fe(HS)2 + HS- + TS- = FeHSTS + 2HS-
-Fe(HS)2 + HS- + H[34S]- = FeHSH[34S] + 2HS-
-Fe(HS)2 + HS- + D[34S]- = FeHSD[34S] + 2HS-
-Fe(HS)2 + HS- + T[34S]- = FeHST[34S] + 2HS-
-Fe(HS)2 + DS- + HS- = FeDSHS + 2HS-
-Fe(HS)2 + DS- + DS- = FeDSDS + 2HS-
-Fe(HS)2 + DS- + TS- = FeDSTS + 2HS-
-Fe(HS)2 + DS- + H[34S]- = FeDSH[34S] + 2HS-
-Fe(HS)2 + DS- + D[34S]- = FeDSD[34S] + 2HS-
-Fe(HS)2 + DS- + T[34S]- = FeDST[34S] + 2HS-
-Fe(HS)2 + TS- + HS- = FeTSHS + 2HS-
-Fe(HS)2 + TS- + DS- = FeTSDS + 2HS-
-Fe(HS)2 + TS- + H[34S]- = FeTSH[34S] + 2HS-
-Fe(HS)2 + TS- + D[34S]- = FeTSD[34S] + 2HS-
-Fe(HS)2 + H[34S]- + HS- = FeH[34S]HS + 2HS-
-Fe(HS)2 + H[34S]- + DS- = FeH[34S]DS + 2HS-
-Fe(HS)2 + H[34S]- + TS- = FeH[34S]TS + 2HS-
-Fe(HS)2 + H[34S]- + H[34S]- = FeH[34S]H[34S] + 2HS-
-Fe(HS)2 + H[34S]- + D[34S]- = FeH[34S]D[34S] + 2HS-
-Fe(HS)2 + H[34S]- + T[34S]- = FeH[34S]T[34S] + 2HS-
-Fe(HS)2 + D[34S]- + HS- = FeD[34S]HS + 2HS-
-Fe(HS)2 + D[34S]- + DS- = FeD[34S]DS + 2HS-
-Fe(HS)2 + D[34S]- + TS- = FeD[34S]TS + 2HS-
-Fe(HS)2 + D[34S]- + H[34S]- = FeD[34S]H[34S] + 2HS-
-Fe(HS)2 + D[34S]- + D[34S]- = FeD[34S]D[34S] + 2HS-
-Fe(HS)2 + D[34S]- + T[34S]- = FeD[34S]T[34S] + 2HS-
-Fe(HS)2 + T[34S]- + HS- = FeT[34S]HS + 2HS-
-Fe(HS)2 + T[34S]- + DS- = FeT[34S]DS + 2HS-
-Fe(HS)2 + T[34S]- + H[34S]- = FeT[34S]H[34S] + 2HS-
-Fe(HS)2 + T[34S]- + D[34S]- = FeT[34S]D[34S] + 2HS-
+Fe(HS)2 + HS- + DS- = FeHSDS + 2 HS-
+Fe(HS)2 + HS- + TS- = FeHSTS + 2 HS-
+Fe(HS)2 + HS- + H[34S]- = FeHSH[34S] + 2 HS-
+Fe(HS)2 + HS- + D[34S]- = FeHSD[34S] + 2 HS-
+Fe(HS)2 + HS- + T[34S]- = FeHST[34S] + 2 HS-
+Fe(HS)2 + DS- + HS- = FeDSHS + 2 HS-
+Fe(HS)2 + DS- + DS- = FeDSDS + 2 HS-
+Fe(HS)2 + DS- + TS- = FeDSTS + 2 HS-
+Fe(HS)2 + DS- + H[34S]- = FeDSH[34S] + 2 HS-
+Fe(HS)2 + DS- + D[34S]- = FeDSD[34S] + 2 HS-
+Fe(HS)2 + DS- + T[34S]- = FeDST[34S] + 2 HS-
+Fe(HS)2 + TS- + HS- = FeTSHS + 2 HS-
+Fe(HS)2 + TS- + DS- = FeTSDS + 2 HS-
+Fe(HS)2 + TS- + H[34S]- = FeTSH[34S] + 2 HS-
+Fe(HS)2 + TS- + D[34S]- = FeTSD[34S] + 2 HS-
+Fe(HS)2 + H[34S]- + HS- = FeH[34S]HS + 2 HS-
+Fe(HS)2 + H[34S]- + DS- = FeH[34S]DS + 2 HS-
+Fe(HS)2 + H[34S]- + TS- = FeH[34S]TS + 2 HS-
+Fe(HS)2 + H[34S]- + H[34S]- = FeH[34S]H[34S] + 2 HS-
+Fe(HS)2 + H[34S]- + D[34S]- = FeH[34S]D[34S] + 2 HS-
+Fe(HS)2 + H[34S]- + T[34S]- = FeH[34S]T[34S] + 2 HS-
+Fe(HS)2 + D[34S]- + HS- = FeD[34S]HS + 2 HS-
+Fe(HS)2 + D[34S]- + DS- = FeD[34S]DS + 2 HS-
+Fe(HS)2 + D[34S]- + TS- = FeD[34S]TS + 2 HS-
+Fe(HS)2 + D[34S]- + H[34S]- = FeD[34S]H[34S] + 2 HS-
+Fe(HS)2 + D[34S]- + D[34S]- = FeD[34S]D[34S] + 2 HS-
+Fe(HS)2 + D[34S]- + T[34S]- = FeD[34S]T[34S] + 2 HS-
+Fe(HS)2 + T[34S]- + HS- = FeT[34S]HS + 2 HS-
+Fe(HS)2 + T[34S]- + DS- = FeT[34S]DS + 2 HS-
+Fe(HS)2 + T[34S]- + H[34S]- = FeT[34S]H[34S] + 2 HS-
+Fe(HS)2 + T[34S]- + D[34S]- = FeT[34S]D[34S] + 2 HS-
 #
 # Added Fe(HS)3- reactions 16Dec09
 # Revised 17Dec09, limited the number of species
 #
-Fe(HS)3- + HS- + HS- + DS- = FeHSHSDS- + 3HS-
-Fe(HS)3- + HS- + HS- + TS- = FeHSHSTS- + 3HS-
-Fe(HS)3- + HS- + HS- + H[34S]- = FeHSHSH[34S]- + 3HS-
-Fe(HS)3- + HS- + HS- + D[34S]- = FeHSHSD[34S]- + 3HS-
-Fe(HS)3- + HS- + HS- + T[34S]- = FeHSHST[34S]- + 3HS-
-Fe(HS)3- + HS- + DS- + HS- = FeHSDSHS- + 3HS-
-Fe(HS)3- + HS- + DS- + DS- = FeHSDSDS- + 3HS-
-Fe(HS)3- + HS- + DS- + TS- = FeHSDSTS- + 3HS-
-Fe(HS)3- + HS- + DS- + H[34S]- = FeHSDSH[34S]- + 3HS-
-Fe(HS)3- + HS- + DS- + D[34S]- = FeHSDSD[34S]- + 3HS-
-Fe(HS)3- + HS- + DS- + T[34S]- = FeHSDST[34S]- + 3HS-
-Fe(HS)3- + HS- + TS- + HS- = FeHSTSHS- + 3HS-
-Fe(HS)3- + HS- + TS- + DS- = FeHSTSDS- + 3HS-
-Fe(HS)3- + HS- + TS- + H[34S]- = FeHSTSH[34S]- + 3HS-
-Fe(HS)3- + HS- + TS- + D[34S]- = FeHSTSD[34S]- + 3HS-
-Fe(HS)3- + HS- + H[34S]- + HS- = FeHSH[34S]HS- + 3HS-
-Fe(HS)3- + HS- + H[34S]- + DS- = FeHSH[34S]DS- + 3HS-
-Fe(HS)3- + HS- + H[34S]- + TS- = FeHSH[34S]TS- + 3HS-
-Fe(HS)3- + HS- + H[34S]- + H[34S]- = FeHSH[34S]H[34S]- + 3HS-
-Fe(HS)3- + HS- + H[34S]- + D[34S]- = FeHSH[34S]D[34S]- + 3HS-
-Fe(HS)3- + HS- + H[34S]- + T[34S]- = FeHSH[34S]T[34S]- + 3HS-
-Fe(HS)3- + HS- + D[34S]- + HS- = FeHSD[34S]HS- + 3HS-
-Fe(HS)3- + HS- + D[34S]- + DS- = FeHSD[34S]DS- + 3HS-
-Fe(HS)3- + HS- + D[34S]- + TS- = FeHSD[34S]TS- + 3HS-
-Fe(HS)3- + HS- + D[34S]- + H[34S]- = FeHSD[34S]H[34S]- + 3HS-
-Fe(HS)3- + HS- + D[34S]- + D[34S]- = FeHSD[34S]D[34S]- + 3HS-
-Fe(HS)3- + HS- + D[34S]- + T[34S]- = FeHSD[34S]T[34S]- + 3HS-
-Fe(HS)3- + HS- + T[34S]- + HS- = FeHST[34S]HS- + 3HS-
-Fe(HS)3- + HS- + T[34S]- + DS- = FeHST[34S]DS- + 3HS-
-Fe(HS)3- + HS- + T[34S]- + H[34S]- = FeHST[34S]H[34S]- + 3HS-
-Fe(HS)3- + HS- + T[34S]- + D[34S]- = FeHST[34S]D[34S]- + 3HS-
-Fe(HS)3- + DS- + HS- + HS- = FeDSHSHS- + 3HS-
-Fe(HS)3- + DS- + HS- + DS- = FeDSHSDS- + 3HS-
-Fe(HS)3- + DS- + HS- + TS- = FeDSHSTS- + 3HS-
-Fe(HS)3- + DS- + HS- + H[34S]- = FeDSHSH[34S]- + 3HS-
-Fe(HS)3- + DS- + HS- + D[34S]- = FeDSHSD[34S]- + 3HS-
-Fe(HS)3- + DS- + HS- + T[34S]- = FeDSHST[34S]- + 3HS-
-Fe(HS)3- + DS- + DS- + HS- = FeDSDSHS- + 3HS-
-Fe(HS)3- + DS- + DS- + TS- = FeDSDSTS- + 3HS-
-Fe(HS)3- + DS- + DS- + H[34S]- = FeDSDSH[34S]- + 3HS-
-Fe(HS)3- + DS- + DS- + T[34S]- = FeDSDST[34S]- + 3HS-
-Fe(HS)3- + DS- + TS- + HS- = FeDSTSHS- + 3HS-
-Fe(HS)3- + DS- + TS- + DS- = FeDSTSDS- + 3HS-
-Fe(HS)3- + DS- + TS- + H[34S]- = FeDSTSH[34S]- + 3HS-
-Fe(HS)3- + DS- + TS- + D[34S]- = FeDSTSD[34S]- + 3HS-
-Fe(HS)3- + DS- + H[34S]- + HS- = FeDSH[34S]HS- + 3HS-
-Fe(HS)3- + DS- + H[34S]- + DS- = FeDSH[34S]DS- + 3HS-
-Fe(HS)3- + DS- + H[34S]- + TS- = FeDSH[34S]TS- + 3HS-
-Fe(HS)3- + DS- + H[34S]- + H[34S]- = FeDSH[34S]H[34S]- + 3HS-
-Fe(HS)3- + DS- + H[34S]- + D[34S]- = FeDSH[34S]D[34S]- + 3HS-
-Fe(HS)3- + DS- + H[34S]- + T[34S]- = FeDSH[34S]T[34S]- + 3HS-
-Fe(HS)3- + DS- + D[34S]- + HS- = FeDSD[34S]HS- + 3HS-
-Fe(HS)3- + DS- + D[34S]- + TS- = FeDSD[34S]TS- + 3HS-
-Fe(HS)3- + DS- + D[34S]- + H[34S]- = FeDSD[34S]H[34S]- + 3HS-
-Fe(HS)3- + DS- + T[34S]- + HS- = FeDST[34S]HS- + 3HS-
-Fe(HS)3- + DS- + T[34S]- + DS- = FeDST[34S]DS- + 3HS-
-Fe(HS)3- + DS- + T[34S]- + H[34S]- = FeDST[34S]H[34S]- + 3HS-
-Fe(HS)3- + TS- + HS- + HS- = FeTSHSHS- + 3HS-
-Fe(HS)3- + TS- + HS- + DS- = FeTSHSDS- + 3HS-
-Fe(HS)3- + TS- + HS- + H[34S]- = FeTSHSH[34S]- + 3HS-
-Fe(HS)3- + TS- + HS- + D[34S]- = FeTSHSD[34S]- + 3HS-
-Fe(HS)3- + TS- + DS- + HS- = FeTSDSHS- + 3HS-
-Fe(HS)3- + TS- + DS- + DS- = FeTSDSDS- + 3HS-
-Fe(HS)3- + TS- + DS- + H[34S]- = FeTSDSH[34S]- + 3HS-
-Fe(HS)3- + TS- + DS- + D[34S]- = FeTSDSD[34S]- + 3HS-
-Fe(HS)3- + TS- + H[34S]- + HS- = FeTSH[34S]HS- + 3HS-
-Fe(HS)3- + TS- + H[34S]- + DS- = FeTSH[34S]DS- + 3HS-
-Fe(HS)3- + TS- + H[34S]- + H[34S]- = FeTSH[34S]H[34S]- + 3HS-
-Fe(HS)3- + TS- + H[34S]- + D[34S]- = FeTSH[34S]D[34S]- + 3HS-
-Fe(HS)3- + TS- + D[34S]- + HS- = FeTSD[34S]HS- + 3HS-
-Fe(HS)3- + TS- + D[34S]- + DS- = FeTSD[34S]DS- + 3HS-
-Fe(HS)3- + TS- + D[34S]- + H[34S]- = FeTSD[34S]H[34S]- + 3HS-
-Fe(HS)3- + H[34S]- + HS- + HS- = FeH[34S]HSHS- + 3HS-
-Fe(HS)3- + H[34S]- + HS- + DS- = FeH[34S]HSDS- + 3HS-
-Fe(HS)3- + H[34S]- + HS- + TS- = FeH[34S]HSTS- + 3HS-
-Fe(HS)3- + H[34S]- + HS- + H[34S]- = FeH[34S]HSH[34S]- + 3HS-
-Fe(HS)3- + H[34S]- + HS- + D[34S]- = FeH[34S]HSD[34S]- + 3HS-
-Fe(HS)3- + H[34S]- + HS- + T[34S]- = FeH[34S]HST[34S]- + 3HS-
-Fe(HS)3- + H[34S]- + DS- + HS- = FeH[34S]DSHS- + 3HS-
-Fe(HS)3- + H[34S]- + DS- + DS- = FeH[34S]DSDS- + 3HS-
-Fe(HS)3- + H[34S]- + DS- + TS- = FeH[34S]DSTS- + 3HS-
-Fe(HS)3- + H[34S]- + DS- + H[34S]- = FeH[34S]DSH[34S]- + 3HS-
-Fe(HS)3- + H[34S]- + DS- + D[34S]- = FeH[34S]DSD[34S]- + 3HS-
-Fe(HS)3- + H[34S]- + DS- + T[34S]- = FeH[34S]DST[34S]- + 3HS-
-Fe(HS)3- + H[34S]- + TS- + HS- = FeH[34S]TSHS- + 3HS-
-Fe(HS)3- + H[34S]- + TS- + DS- = FeH[34S]TSDS- + 3HS-
-Fe(HS)3- + H[34S]- + TS- + H[34S]- = FeH[34S]TSH[34S]- + 3HS-
-Fe(HS)3- + H[34S]- + TS- + D[34S]- = FeH[34S]TSD[34S]- + 3HS-
-Fe(HS)3- + H[34S]- + H[34S]- + HS- = FeH[34S]H[34S]HS- + 3HS-
-Fe(HS)3- + H[34S]- + H[34S]- + DS- = FeH[34S]H[34S]DS- + 3HS-
-Fe(HS)3- + H[34S]- + H[34S]- + TS- = FeH[34S]H[34S]TS- + 3HS-
-Fe(HS)3- + H[34S]- + H[34S]- + H[34S]- = FeH[34S]H[34S]H[34S]- + 3HS-
-Fe(HS)3- + H[34S]- + H[34S]- + D[34S]- = FeH[34S]H[34S]D[34S]- + 3HS-
-Fe(HS)3- + H[34S]- + H[34S]- + T[34S]- = FeH[34S]H[34S]T[34S]- + 3HS-
-Fe(HS)3- + H[34S]- + D[34S]- + HS- = FeH[34S]D[34S]HS- + 3HS-
-Fe(HS)3- + H[34S]- + D[34S]- + DS- = FeH[34S]D[34S]DS- + 3HS-
-Fe(HS)3- + H[34S]- + D[34S]- + TS- = FeH[34S]D[34S]TS- + 3HS-
-Fe(HS)3- + H[34S]- + D[34S]- + H[34S]- = FeH[34S]D[34S]H[34S]- + 3HS-
-Fe(HS)3- + H[34S]- + T[34S]- + HS- = FeH[34S]T[34S]HS- + 3HS-
-Fe(HS)3- + H[34S]- + T[34S]- + DS- = FeH[34S]T[34S]DS- + 3HS-
-Fe(HS)3- + H[34S]- + T[34S]- + H[34S]- = FeH[34S]T[34S]H[34S]- + 3HS-
-Fe(HS)3- + D[34S]- + HS- + HS- = FeD[34S]HSHS- + 3HS-
-Fe(HS)3- + D[34S]- + HS- + DS- = FeD[34S]HSDS- + 3HS-
-Fe(HS)3- + D[34S]- + HS- + TS- = FeD[34S]HSTS- + 3HS-
-Fe(HS)3- + D[34S]- + HS- + H[34S]- = FeD[34S]HSH[34S]- + 3HS-
-Fe(HS)3- + D[34S]- + HS- + D[34S]- = FeD[34S]HSD[34S]- + 3HS-
-Fe(HS)3- + D[34S]- + HS- + T[34S]- = FeD[34S]HST[34S]- + 3HS-
-Fe(HS)3- + D[34S]- + DS- + HS- = FeD[34S]DSHS- + 3HS-
-Fe(HS)3- + D[34S]- + DS- + TS- = FeD[34S]DSTS- + 3HS-
-Fe(HS)3- + D[34S]- + DS- + H[34S]- = FeD[34S]DSH[34S]- + 3HS-
-Fe(HS)3- + D[34S]- + TS- + HS- = FeD[34S]TSHS- + 3HS-
-Fe(HS)3- + D[34S]- + TS- + DS- = FeD[34S]TSDS- + 3HS-
-Fe(HS)3- + D[34S]- + TS- + H[34S]- = FeD[34S]TSH[34S]- + 3HS-
-Fe(HS)3- + D[34S]- + H[34S]- + HS- = FeD[34S]H[34S]HS- + 3HS-
-Fe(HS)3- + D[34S]- + H[34S]- + DS- = FeD[34S]H[34S]DS- + 3HS-
-Fe(HS)3- + D[34S]- + H[34S]- + TS- = FeD[34S]H[34S]TS- + 3HS-
-Fe(HS)3- + D[34S]- + H[34S]- + H[34S]- = FeD[34S]H[34S]H[34S]- + 3HS-
-Fe(HS)3- + D[34S]- + D[34S]- + HS- = FeD[34S]D[34S]HS- + 3HS-
-Fe(HS)3- + D[34S]- + T[34S]- + HS- = FeD[34S]T[34S]HS- + 3HS-
-Fe(HS)3- + T[34S]- + HS- + HS- = FeT[34S]HSHS- + 3HS-
-Fe(HS)3- + T[34S]- + HS- + DS- = FeT[34S]HSDS- + 3HS-
-Fe(HS)3- + T[34S]- + HS- + H[34S]- = FeT[34S]HSH[34S]- + 3HS-
-Fe(HS)3- + T[34S]- + HS- + D[34S]- = FeT[34S]HSD[34S]- + 3HS-
-Fe(HS)3- + T[34S]- + DS- + HS- = FeT[34S]DSHS- + 3HS-
-Fe(HS)3- + T[34S]- + DS- + DS- = FeT[34S]DSDS- + 3HS-
-Fe(HS)3- + T[34S]- + DS- + H[34S]- = FeT[34S]DSH[34S]- + 3HS-
-Fe(HS)3- + T[34S]- + H[34S]- + HS- = FeT[34S]H[34S]HS- + 3HS-
-Fe(HS)3- + T[34S]- + H[34S]- + DS- = FeT[34S]H[34S]DS- + 3HS-
-Fe(HS)3- + T[34S]- + H[34S]- + H[34S]- = FeT[34S]H[34S]H[34S]- + 3HS-
-Fe(HS)3- + T[34S]- + D[34S]- + HS- = FeT[34S]D[34S]HS- + 3HS-
+Fe(HS)3- + HS- + HS- + DS- = FeHSHSDS- + 3 HS-
+Fe(HS)3- + HS- + HS- + TS- = FeHSHSTS- + 3 HS-
+Fe(HS)3- + HS- + HS- + H[34S]- = FeHSHSH[34S]- + 3 HS-
+Fe(HS)3- + HS- + HS- + D[34S]- = FeHSHSD[34S]- + 3 HS-
+Fe(HS)3- + HS- + HS- + T[34S]- = FeHSHST[34S]- + 3 HS-
+Fe(HS)3- + HS- + DS- + HS- = FeHSDSHS- + 3 HS-
+Fe(HS)3- + HS- + DS- + DS- = FeHSDSDS- + 3 HS-
+Fe(HS)3- + HS- + DS- + TS- = FeHSDSTS- + 3 HS-
+Fe(HS)3- + HS- + DS- + H[34S]- = FeHSDSH[34S]- + 3 HS-
+Fe(HS)3- + HS- + DS- + D[34S]- = FeHSDSD[34S]- + 3 HS-
+Fe(HS)3- + HS- + DS- + T[34S]- = FeHSDST[34S]- + 3 HS-
+Fe(HS)3- + HS- + TS- + HS- = FeHSTSHS- + 3 HS-
+Fe(HS)3- + HS- + TS- + DS- = FeHSTSDS- + 3 HS-
+Fe(HS)3- + HS- + TS- + H[34S]- = FeHSTSH[34S]- + 3 HS-
+Fe(HS)3- + HS- + TS- + D[34S]- = FeHSTSD[34S]- + 3 HS-
+Fe(HS)3- + HS- + H[34S]- + HS- = FeHSH[34S]HS- + 3 HS-
+Fe(HS)3- + HS- + H[34S]- + DS- = FeHSH[34S]DS- + 3 HS-
+Fe(HS)3- + HS- + H[34S]- + TS- = FeHSH[34S]TS- + 3 HS-
+Fe(HS)3- + HS- + H[34S]- + H[34S]- = FeHSH[34S]H[34S]- + 3 HS-
+Fe(HS)3- + HS- + H[34S]- + D[34S]- = FeHSH[34S]D[34S]- + 3 HS-
+Fe(HS)3- + HS- + H[34S]- + T[34S]- = FeHSH[34S]T[34S]- + 3 HS-
+Fe(HS)3- + HS- + D[34S]- + HS- = FeHSD[34S]HS- + 3 HS-
+Fe(HS)3- + HS- + D[34S]- + DS- = FeHSD[34S]DS- + 3 HS-
+Fe(HS)3- + HS- + D[34S]- + TS- = FeHSD[34S]TS- + 3 HS-
+Fe(HS)3- + HS- + D[34S]- + H[34S]- = FeHSD[34S]H[34S]- + 3 HS-
+Fe(HS)3- + HS- + D[34S]- + D[34S]- = FeHSD[34S]D[34S]- + 3 HS-
+Fe(HS)3- + HS- + D[34S]- + T[34S]- = FeHSD[34S]T[34S]- + 3 HS-
+Fe(HS)3- + HS- + T[34S]- + HS- = FeHST[34S]HS- + 3 HS-
+Fe(HS)3- + HS- + T[34S]- + DS- = FeHST[34S]DS- + 3 HS-
+Fe(HS)3- + HS- + T[34S]- + H[34S]- = FeHST[34S]H[34S]- + 3 HS-
+Fe(HS)3- + HS- + T[34S]- + D[34S]- = FeHST[34S]D[34S]- + 3 HS-
+Fe(HS)3- + DS- + HS- + HS- = FeDSHSHS- + 3 HS-
+Fe(HS)3- + DS- + HS- + DS- = FeDSHSDS- + 3 HS-
+Fe(HS)3- + DS- + HS- + TS- = FeDSHSTS- + 3 HS-
+Fe(HS)3- + DS- + HS- + H[34S]- = FeDSHSH[34S]- + 3 HS-
+Fe(HS)3- + DS- + HS- + D[34S]- = FeDSHSD[34S]- + 3 HS-
+Fe(HS)3- + DS- + HS- + T[34S]- = FeDSHST[34S]- + 3 HS-
+Fe(HS)3- + DS- + DS- + HS- = FeDSDSHS- + 3 HS-
+Fe(HS)3- + DS- + DS- + TS- = FeDSDSTS- + 3 HS-
+Fe(HS)3- + DS- + DS- + H[34S]- = FeDSDSH[34S]- + 3 HS-
+Fe(HS)3- + DS- + DS- + T[34S]- = FeDSDST[34S]- + 3 HS-
+Fe(HS)3- + DS- + TS- + HS- = FeDSTSHS- + 3 HS-
+Fe(HS)3- + DS- + TS- + DS- = FeDSTSDS- + 3 HS-
+Fe(HS)3- + DS- + TS- + H[34S]- = FeDSTSH[34S]- + 3 HS-
+Fe(HS)3- + DS- + TS- + D[34S]- = FeDSTSD[34S]- + 3 HS-
+Fe(HS)3- + DS- + H[34S]- + HS- = FeDSH[34S]HS- + 3 HS-
+Fe(HS)3- + DS- + H[34S]- + DS- = FeDSH[34S]DS- + 3 HS-
+Fe(HS)3- + DS- + H[34S]- + TS- = FeDSH[34S]TS- + 3 HS-
+Fe(HS)3- + DS- + H[34S]- + H[34S]- = FeDSH[34S]H[34S]- + 3 HS-
+Fe(HS)3- + DS- + H[34S]- + D[34S]- = FeDSH[34S]D[34S]- + 3 HS-
+Fe(HS)3- + DS- + H[34S]- + T[34S]- = FeDSH[34S]T[34S]- + 3 HS-
+Fe(HS)3- + DS- + D[34S]- + HS- = FeDSD[34S]HS- + 3 HS-
+Fe(HS)3- + DS- + D[34S]- + TS- = FeDSD[34S]TS- + 3 HS-
+Fe(HS)3- + DS- + D[34S]- + H[34S]- = FeDSD[34S]H[34S]- + 3 HS-
+Fe(HS)3- + DS- + T[34S]- + HS- = FeDST[34S]HS- + 3 HS-
+Fe(HS)3- + DS- + T[34S]- + DS- = FeDST[34S]DS- + 3 HS-
+Fe(HS)3- + DS- + T[34S]- + H[34S]- = FeDST[34S]H[34S]- + 3 HS-
+Fe(HS)3- + TS- + HS- + HS- = FeTSHSHS- + 3 HS-
+Fe(HS)3- + TS- + HS- + DS- = FeTSHSDS- + 3 HS-
+Fe(HS)3- + TS- + HS- + H[34S]- = FeTSHSH[34S]- + 3 HS-
+Fe(HS)3- + TS- + HS- + D[34S]- = FeTSHSD[34S]- + 3 HS-
+Fe(HS)3- + TS- + DS- + HS- = FeTSDSHS- + 3 HS-
+Fe(HS)3- + TS- + DS- + DS- = FeTSDSDS- + 3 HS-
+Fe(HS)3- + TS- + DS- + H[34S]- = FeTSDSH[34S]- + 3 HS-
+Fe(HS)3- + TS- + DS- + D[34S]- = FeTSDSD[34S]- + 3 HS-
+Fe(HS)3- + TS- + H[34S]- + HS- = FeTSH[34S]HS- + 3 HS-
+Fe(HS)3- + TS- + H[34S]- + DS- = FeTSH[34S]DS- + 3 HS-
+Fe(HS)3- + TS- + H[34S]- + H[34S]- = FeTSH[34S]H[34S]- + 3 HS-
+Fe(HS)3- + TS- + H[34S]- + D[34S]- = FeTSH[34S]D[34S]- + 3 HS-
+Fe(HS)3- + TS- + D[34S]- + HS- = FeTSD[34S]HS- + 3 HS-
+Fe(HS)3- + TS- + D[34S]- + DS- = FeTSD[34S]DS- + 3 HS-
+Fe(HS)3- + TS- + D[34S]- + H[34S]- = FeTSD[34S]H[34S]- + 3 HS-
+Fe(HS)3- + H[34S]- + HS- + HS- = FeH[34S]HSHS- + 3 HS-
+Fe(HS)3- + H[34S]- + HS- + DS- = FeH[34S]HSDS- + 3 HS-
+Fe(HS)3- + H[34S]- + HS- + TS- = FeH[34S]HSTS- + 3 HS-
+Fe(HS)3- + H[34S]- + HS- + H[34S]- = FeH[34S]HSH[34S]- + 3 HS-
+Fe(HS)3- + H[34S]- + HS- + D[34S]- = FeH[34S]HSD[34S]- + 3 HS-
+Fe(HS)3- + H[34S]- + HS- + T[34S]- = FeH[34S]HST[34S]- + 3 HS-
+Fe(HS)3- + H[34S]- + DS- + HS- = FeH[34S]DSHS- + 3 HS-
+Fe(HS)3- + H[34S]- + DS- + DS- = FeH[34S]DSDS- + 3 HS-
+Fe(HS)3- + H[34S]- + DS- + TS- = FeH[34S]DSTS- + 3 HS-
+Fe(HS)3- + H[34S]- + DS- + H[34S]- = FeH[34S]DSH[34S]- + 3 HS-
+Fe(HS)3- + H[34S]- + DS- + D[34S]- = FeH[34S]DSD[34S]- + 3 HS-
+Fe(HS)3- + H[34S]- + DS- + T[34S]- = FeH[34S]DST[34S]- + 3 HS-
+Fe(HS)3- + H[34S]- + TS- + HS- = FeH[34S]TSHS- + 3 HS-
+Fe(HS)3- + H[34S]- + TS- + DS- = FeH[34S]TSDS- + 3 HS-
+Fe(HS)3- + H[34S]- + TS- + H[34S]- = FeH[34S]TSH[34S]- + 3 HS-
+Fe(HS)3- + H[34S]- + TS- + D[34S]- = FeH[34S]TSD[34S]- + 3 HS-
+Fe(HS)3- + H[34S]- + H[34S]- + HS- = FeH[34S]H[34S]HS- + 3 HS-
+Fe(HS)3- + H[34S]- + H[34S]- + DS- = FeH[34S]H[34S]DS- + 3 HS-
+Fe(HS)3- + H[34S]- + H[34S]- + TS- = FeH[34S]H[34S]TS- + 3 HS-
+Fe(HS)3- + H[34S]- + H[34S]- + H[34S]- = FeH[34S]H[34S]H[34S]- + 3 HS-
+Fe(HS)3- + H[34S]- + H[34S]- + D[34S]- = FeH[34S]H[34S]D[34S]- + 3 HS-
+Fe(HS)3- + H[34S]- + H[34S]- + T[34S]- = FeH[34S]H[34S]T[34S]- + 3 HS-
+Fe(HS)3- + H[34S]- + D[34S]- + HS- = FeH[34S]D[34S]HS- + 3 HS-
+Fe(HS)3- + H[34S]- + D[34S]- + DS- = FeH[34S]D[34S]DS- + 3 HS-
+Fe(HS)3- + H[34S]- + D[34S]- + TS- = FeH[34S]D[34S]TS- + 3 HS-
+Fe(HS)3- + H[34S]- + D[34S]- + H[34S]- = FeH[34S]D[34S]H[34S]- + 3 HS-
+Fe(HS)3- + H[34S]- + T[34S]- + HS- = FeH[34S]T[34S]HS- + 3 HS-
+Fe(HS)3- + H[34S]- + T[34S]- + DS- = FeH[34S]T[34S]DS- + 3 HS-
+Fe(HS)3- + H[34S]- + T[34S]- + H[34S]- = FeH[34S]T[34S]H[34S]- + 3 HS-
+Fe(HS)3- + D[34S]- + HS- + HS- = FeD[34S]HSHS- + 3 HS-
+Fe(HS)3- + D[34S]- + HS- + DS- = FeD[34S]HSDS- + 3 HS-
+Fe(HS)3- + D[34S]- + HS- + TS- = FeD[34S]HSTS- + 3 HS-
+Fe(HS)3- + D[34S]- + HS- + H[34S]- = FeD[34S]HSH[34S]- + 3 HS-
+Fe(HS)3- + D[34S]- + HS- + D[34S]- = FeD[34S]HSD[34S]- + 3 HS-
+Fe(HS)3- + D[34S]- + HS- + T[34S]- = FeD[34S]HST[34S]- + 3 HS-
+Fe(HS)3- + D[34S]- + DS- + HS- = FeD[34S]DSHS- + 3 HS-
+Fe(HS)3- + D[34S]- + DS- + TS- = FeD[34S]DSTS- + 3 HS-
+Fe(HS)3- + D[34S]- + DS- + H[34S]- = FeD[34S]DSH[34S]- + 3 HS-
+Fe(HS)3- + D[34S]- + TS- + HS- = FeD[34S]TSHS- + 3 HS-
+Fe(HS)3- + D[34S]- + TS- + DS- = FeD[34S]TSDS- + 3 HS-
+Fe(HS)3- + D[34S]- + TS- + H[34S]- = FeD[34S]TSH[34S]- + 3 HS-
+Fe(HS)3- + D[34S]- + H[34S]- + HS- = FeD[34S]H[34S]HS- + 3 HS-
+Fe(HS)3- + D[34S]- + H[34S]- + DS- = FeD[34S]H[34S]DS- + 3 HS-
+Fe(HS)3- + D[34S]- + H[34S]- + TS- = FeD[34S]H[34S]TS- + 3 HS-
+Fe(HS)3- + D[34S]- + H[34S]- + H[34S]- = FeD[34S]H[34S]H[34S]- + 3 HS-
+Fe(HS)3- + D[34S]- + D[34S]- + HS- = FeD[34S]D[34S]HS- + 3 HS-
+Fe(HS)3- + D[34S]- + T[34S]- + HS- = FeD[34S]T[34S]HS- + 3 HS-
+Fe(HS)3- + T[34S]- + HS- + HS- = FeT[34S]HSHS- + 3 HS-
+Fe(HS)3- + T[34S]- + HS- + DS- = FeT[34S]HSDS- + 3 HS-
+Fe(HS)3- + T[34S]- + HS- + H[34S]- = FeT[34S]HSH[34S]- + 3 HS-
+Fe(HS)3- + T[34S]- + HS- + D[34S]- = FeT[34S]HSD[34S]- + 3 HS-
+Fe(HS)3- + T[34S]- + DS- + HS- = FeT[34S]DSHS- + 3 HS-
+Fe(HS)3- + T[34S]- + DS- + DS- = FeT[34S]DSDS- + 3 HS-
+Fe(HS)3- + T[34S]- + DS- + H[34S]- = FeT[34S]DSH[34S]- + 3 HS-
+Fe(HS)3- + T[34S]- + H[34S]- + HS- = FeT[34S]H[34S]HS- + 3 HS-
+Fe(HS)3- + T[34S]- + H[34S]- + DS- = FeT[34S]H[34S]DS- + 3 HS-
+Fe(HS)3- + T[34S]- + H[34S]- + H[34S]- = FeT[34S]H[34S]H[34S]- + 3 HS-
+Fe(HS)3- + T[34S]- + D[34S]- + HS- = FeT[34S]D[34S]HS- + 3 HS-
 #
 # Missing FeHPO4 reactions
 #
@@ -5281,919 +5285,919 @@ FeOH+2 + [18O]T- = Fe[18O]T+2 + OH-
 # Added Fe(OH)2+ reactions 16Dec09
 # Revised 17Dec09, limited the number of species
 #
-Fe(OH)2+ + OH- + OD- = FeOHOD+ + 2OH-
-Fe(OH)2+ + OH- + OT- = FeOHOT+ + 2OH-
-Fe(OH)2+ + OH- + [18O]H- = FeOH[18O]H+ + 2OH-
-Fe(OH)2+ + OH- + [18O]D- = FeOH[18O]D+ + 2OH-
-Fe(OH)2+ + OH- + [18O]T- = FeOH[18O]T+ + 2OH-
-Fe(OH)2+ + OD- + OH- = FeODOH+ + 2OH-
-Fe(OH)2+ + OD- + OD- = FeODOD+ + 2OH-
-Fe(OH)2+ + OD- + OT- = FeODOT+ + 2OH-
-Fe(OH)2+ + OD- + [18O]H- = FeOD[18O]H+ + 2OH-
-Fe(OH)2+ + OD- + [18O]D- = FeOD[18O]D+ + 2OH-
-Fe(OH)2+ + OD- + [18O]T- = FeOD[18O]T+ + 2OH-
-Fe(OH)2+ + OT- + OH- = FeOTOH+ + 2OH-
-Fe(OH)2+ + OT- + OD- = FeOTOD+ + 2OH-
-Fe(OH)2+ + OT- + [18O]H- = FeOT[18O]H+ + 2OH-
-Fe(OH)2+ + OT- + [18O]D- = FeOT[18O]D+ + 2OH-
-Fe(OH)2+ + [18O]H- + OH- = Fe[18O]HOH+ + 2OH-
-Fe(OH)2+ + [18O]H- + OD- = Fe[18O]HOD+ + 2OH-
-Fe(OH)2+ + [18O]H- + OT- = Fe[18O]HOT+ + 2OH-
-Fe(OH)2+ + [18O]H- + [18O]H- = Fe[18O]H[18O]H+ + 2OH-
-Fe(OH)2+ + [18O]H- + [18O]D- = Fe[18O]H[18O]D+ + 2OH-
-Fe(OH)2+ + [18O]H- + [18O]T- = Fe[18O]H[18O]T+ + 2OH-
-Fe(OH)2+ + [18O]D- + OH- = Fe[18O]DOH+ + 2OH-
-Fe(OH)2+ + [18O]D- + OD- = Fe[18O]DOD+ + 2OH-
-Fe(OH)2+ + [18O]D- + OT- = Fe[18O]DOT+ + 2OH-
-Fe(OH)2+ + [18O]D- + [18O]H- = Fe[18O]D[18O]H+ + 2OH-
-Fe(OH)2+ + [18O]D- + [18O]D- = Fe[18O]D[18O]D+ + 2OH-
-Fe(OH)2+ + [18O]D- + [18O]T- = Fe[18O]D[18O]T+ + 2OH-
-Fe(OH)2+ + [18O]T- + OH- = Fe[18O]TOH+ + 2OH-
-Fe(OH)2+ + [18O]T- + OD- = Fe[18O]TOD+ + 2OH-
-Fe(OH)2+ + [18O]T- + [18O]H- = Fe[18O]T[18O]H+ + 2OH-
-Fe(OH)2+ + [18O]T- + [18O]D- = Fe[18O]T[18O]D+ + 2OH-
+Fe(OH)2+ + OH- + OD- = FeOHOD+ + 2 OH-
+Fe(OH)2+ + OH- + OT- = FeOHOT+ + 2 OH-
+Fe(OH)2+ + OH- + [18O]H- = FeOH[18O]H+ + 2 OH-
+Fe(OH)2+ + OH- + [18O]D- = FeOH[18O]D+ + 2 OH-
+Fe(OH)2+ + OH- + [18O]T- = FeOH[18O]T+ + 2 OH-
+Fe(OH)2+ + OD- + OH- = FeODOH+ + 2 OH-
+Fe(OH)2+ + OD- + OD- = FeODOD+ + 2 OH-
+Fe(OH)2+ + OD- + OT- = FeODOT+ + 2 OH-
+Fe(OH)2+ + OD- + [18O]H- = FeOD[18O]H+ + 2 OH-
+Fe(OH)2+ + OD- + [18O]D- = FeOD[18O]D+ + 2 OH-
+Fe(OH)2+ + OD- + [18O]T- = FeOD[18O]T+ + 2 OH-
+Fe(OH)2+ + OT- + OH- = FeOTOH+ + 2 OH-
+Fe(OH)2+ + OT- + OD- = FeOTOD+ + 2 OH-
+Fe(OH)2+ + OT- + [18O]H- = FeOT[18O]H+ + 2 OH-
+Fe(OH)2+ + OT- + [18O]D- = FeOT[18O]D+ + 2 OH-
+Fe(OH)2+ + [18O]H- + OH- = Fe[18O]HOH+ + 2 OH-
+Fe(OH)2+ + [18O]H- + OD- = Fe[18O]HOD+ + 2 OH-
+Fe(OH)2+ + [18O]H- + OT- = Fe[18O]HOT+ + 2 OH-
+Fe(OH)2+ + [18O]H- + [18O]H- = Fe[18O]H[18O]H+ + 2 OH-
+Fe(OH)2+ + [18O]H- + [18O]D- = Fe[18O]H[18O]D+ + 2 OH-
+Fe(OH)2+ + [18O]H- + [18O]T- = Fe[18O]H[18O]T+ + 2 OH-
+Fe(OH)2+ + [18O]D- + OH- = Fe[18O]DOH+ + 2 OH-
+Fe(OH)2+ + [18O]D- + OD- = Fe[18O]DOD+ + 2 OH-
+Fe(OH)2+ + [18O]D- + OT- = Fe[18O]DOT+ + 2 OH-
+Fe(OH)2+ + [18O]D- + [18O]H- = Fe[18O]D[18O]H+ + 2 OH-
+Fe(OH)2+ + [18O]D- + [18O]D- = Fe[18O]D[18O]D+ + 2 OH-
+Fe(OH)2+ + [18O]D- + [18O]T- = Fe[18O]D[18O]T+ + 2 OH-
+Fe(OH)2+ + [18O]T- + OH- = Fe[18O]TOH+ + 2 OH-
+Fe(OH)2+ + [18O]T- + OD- = Fe[18O]TOD+ + 2 OH-
+Fe(OH)2+ + [18O]T- + [18O]H- = Fe[18O]T[18O]H+ + 2 OH-
+Fe(OH)2+ + [18O]T- + [18O]D- = Fe[18O]T[18O]D+ + 2 OH-
 #
 # Added Fe(OH)3 reactions 16Dec09
 # Revised 17Dec09, limited the number of species
 #
-Fe(OH)3 + OH- + OH- + OD- = FeOHOHOD + 3OH-
-Fe(OH)3 + OH- + OH- + OT- = FeOHOHOT + 3OH-
-Fe(OH)3 + OH- + OH- + [18O]H- = FeOHOH[18O]H + 3OH-
-Fe(OH)3 + OH- + OH- + [18O]D- = FeOHOH[18O]D + 3OH-
-Fe(OH)3 + OH- + OH- + [18O]T- = FeOHOH[18O]T + 3OH-
-Fe(OH)3 + OH- + OD- + OH- = FeOHODOH + 3OH-
-Fe(OH)3 + OH- + OD- + OD- = FeOHODOD + 3OH-
-Fe(OH)3 + OH- + OD- + OT- = FeOHODOT + 3OH-
-Fe(OH)3 + OH- + OD- + [18O]H- = FeOHOD[18O]H + 3OH-
-Fe(OH)3 + OH- + OD- + [18O]D- = FeOHOD[18O]D + 3OH-
-Fe(OH)3 + OH- + OD- + [18O]T- = FeOHOD[18O]T + 3OH-
-Fe(OH)3 + OH- + OT- + OH- = FeOHOTOH + 3OH-
-Fe(OH)3 + OH- + OT- + OD- = FeOHOTOD + 3OH-
-Fe(OH)3 + OH- + OT- + [18O]H- = FeOHOT[18O]H + 3OH-
-Fe(OH)3 + OH- + OT- + [18O]D- = FeOHOT[18O]D + 3OH-
-Fe(OH)3 + OH- + [18O]H- + OH- = FeOH[18O]HOH + 3OH-
-Fe(OH)3 + OH- + [18O]H- + OD- = FeOH[18O]HOD + 3OH-
-Fe(OH)3 + OH- + [18O]H- + OT- = FeOH[18O]HOT + 3OH-
-Fe(OH)3 + OH- + [18O]H- + [18O]H- = FeOH[18O]H[18O]H + 3OH-
-Fe(OH)3 + OH- + [18O]H- + [18O]D- = FeOH[18O]H[18O]D + 3OH-
-Fe(OH)3 + OH- + [18O]H- + [18O]T- = FeOH[18O]H[18O]T + 3OH-
-Fe(OH)3 + OH- + [18O]D- + OH- = FeOH[18O]DOH + 3OH-
-Fe(OH)3 + OH- + [18O]D- + OD- = FeOH[18O]DOD + 3OH-
-Fe(OH)3 + OH- + [18O]D- + OT- = FeOH[18O]DOT + 3OH-
-Fe(OH)3 + OH- + [18O]D- + [18O]H- = FeOH[18O]D[18O]H + 3OH-
-Fe(OH)3 + OH- + [18O]D- + [18O]D- = FeOH[18O]D[18O]D + 3OH-
-Fe(OH)3 + OH- + [18O]D- + [18O]T- = FeOH[18O]D[18O]T + 3OH-
-Fe(OH)3 + OH- + [18O]T- + OH- = FeOH[18O]TOH + 3OH-
-Fe(OH)3 + OH- + [18O]T- + OD- = FeOH[18O]TOD + 3OH-
-Fe(OH)3 + OH- + [18O]T- + [18O]H- = FeOH[18O]T[18O]H + 3OH-
-Fe(OH)3 + OH- + [18O]T- + [18O]D- = FeOH[18O]T[18O]D + 3OH-
-Fe(OH)3 + OD- + OH- + OH- = FeODOHOH + 3OH-
-Fe(OH)3 + OD- + OH- + OD- = FeODOHOD + 3OH-
-Fe(OH)3 + OD- + OH- + OT- = FeODOHOT + 3OH-
-Fe(OH)3 + OD- + OH- + [18O]H- = FeODOH[18O]H + 3OH-
-Fe(OH)3 + OD- + OH- + [18O]D- = FeODOH[18O]D + 3OH-
-Fe(OH)3 + OD- + OH- + [18O]T- = FeODOH[18O]T + 3OH-
-Fe(OH)3 + OD- + OD- + OH- = FeODODOH + 3OH-
-Fe(OH)3 + OD- + OD- + OT- = FeODODOT + 3OH-
-Fe(OH)3 + OD- + OD- + [18O]H- = FeODOD[18O]H + 3OH-
-Fe(OH)3 + OD- + OD- + [18O]T- = FeODOD[18O]T + 3OH-
-Fe(OH)3 + OD- + OT- + OH- = FeODOTOH + 3OH-
-Fe(OH)3 + OD- + OT- + OD- = FeODOTOD + 3OH-
-Fe(OH)3 + OD- + OT- + [18O]H- = FeODOT[18O]H + 3OH-
-Fe(OH)3 + OD- + OT- + [18O]D- = FeODOT[18O]D + 3OH-
-Fe(OH)3 + OD- + [18O]H- + OH- = FeOD[18O]HOH + 3OH-
-Fe(OH)3 + OD- + [18O]H- + OD- = FeOD[18O]HOD + 3OH-
-Fe(OH)3 + OD- + [18O]H- + OT- = FeOD[18O]HOT + 3OH-
-Fe(OH)3 + OD- + [18O]H- + [18O]H- = FeOD[18O]H[18O]H + 3OH-
-Fe(OH)3 + OD- + [18O]H- + [18O]D- = FeOD[18O]H[18O]D + 3OH-
-Fe(OH)3 + OD- + [18O]H- + [18O]T- = FeOD[18O]H[18O]T + 3OH-
-Fe(OH)3 + OD- + [18O]D- + OH- = FeOD[18O]DOH + 3OH-
-Fe(OH)3 + OD- + [18O]D- + OT- = FeOD[18O]DOT + 3OH-
-Fe(OH)3 + OD- + [18O]D- + [18O]H- = FeOD[18O]D[18O]H + 3OH-
-Fe(OH)3 + OD- + [18O]T- + OH- = FeOD[18O]TOH + 3OH-
-Fe(OH)3 + OD- + [18O]T- + OD- = FeOD[18O]TOD + 3OH-
-Fe(OH)3 + OD- + [18O]T- + [18O]H- = FeOD[18O]T[18O]H + 3OH-
-Fe(OH)3 + OT- + OH- + OH- = FeOTOHOH + 3OH-
-Fe(OH)3 + OT- + OH- + OD- = FeOTOHOD + 3OH-
-Fe(OH)3 + OT- + OH- + [18O]H- = FeOTOH[18O]H + 3OH-
-Fe(OH)3 + OT- + OH- + [18O]D- = FeOTOH[18O]D + 3OH-
-Fe(OH)3 + OT- + OD- + OH- = FeOTODOH + 3OH-
-Fe(OH)3 + OT- + OD- + OD- = FeOTODOD + 3OH-
-Fe(OH)3 + OT- + OD- + [18O]H- = FeOTOD[18O]H + 3OH-
-Fe(OH)3 + OT- + OD- + [18O]D- = FeOTOD[18O]D + 3OH-
-Fe(OH)3 + OT- + [18O]H- + OH- = FeOT[18O]HOH + 3OH-
-Fe(OH)3 + OT- + [18O]H- + OD- = FeOT[18O]HOD + 3OH-
-Fe(OH)3 + OT- + [18O]H- + [18O]H- = FeOT[18O]H[18O]H + 3OH-
-Fe(OH)3 + OT- + [18O]H- + [18O]D- = FeOT[18O]H[18O]D + 3OH-
-Fe(OH)3 + OT- + [18O]D- + OH- = FeOT[18O]DOH + 3OH-
-Fe(OH)3 + OT- + [18O]D- + OD- = FeOT[18O]DOD + 3OH-
-Fe(OH)3 + OT- + [18O]D- + [18O]H- = FeOT[18O]D[18O]H + 3OH-
-Fe(OH)3 + [18O]H- + OH- + OH- = Fe[18O]HOHOH + 3OH-
-Fe(OH)3 + [18O]H- + OH- + OD- = Fe[18O]HOHOD + 3OH-
-Fe(OH)3 + [18O]H- + OH- + OT- = Fe[18O]HOHOT + 3OH-
-Fe(OH)3 + [18O]H- + OH- + [18O]H- = Fe[18O]HOH[18O]H + 3OH-
-Fe(OH)3 + [18O]H- + OH- + [18O]D- = Fe[18O]HOH[18O]D + 3OH-
-Fe(OH)3 + [18O]H- + OH- + [18O]T- = Fe[18O]HOH[18O]T + 3OH-
-Fe(OH)3 + [18O]H- + OD- + OH- = Fe[18O]HODOH + 3OH-
-Fe(OH)3 + [18O]H- + OD- + OD- = Fe[18O]HODOD + 3OH-
-Fe(OH)3 + [18O]H- + OD- + OT- = Fe[18O]HODOT + 3OH-
-Fe(OH)3 + [18O]H- + OD- + [18O]H- = Fe[18O]HOD[18O]H + 3OH-
-Fe(OH)3 + [18O]H- + OD- + [18O]D- = Fe[18O]HOD[18O]D + 3OH-
-Fe(OH)3 + [18O]H- + OD- + [18O]T- = Fe[18O]HOD[18O]T + 3OH-
-Fe(OH)3 + [18O]H- + OT- + OH- = Fe[18O]HOTOH + 3OH-
-Fe(OH)3 + [18O]H- + OT- + OD- = Fe[18O]HOTOD + 3OH-
-Fe(OH)3 + [18O]H- + OT- + [18O]H- = Fe[18O]HOT[18O]H + 3OH-
-Fe(OH)3 + [18O]H- + OT- + [18O]D- = Fe[18O]HOT[18O]D + 3OH-
-Fe(OH)3 + [18O]H- + [18O]H- + OH- = Fe[18O]H[18O]HOH + 3OH-
-Fe(OH)3 + [18O]H- + [18O]H- + OD- = Fe[18O]H[18O]HOD + 3OH-
-Fe(OH)3 + [18O]H- + [18O]H- + OT- = Fe[18O]H[18O]HOT + 3OH-
-Fe(OH)3 + [18O]H- + [18O]D- + OH- = Fe[18O]H[18O]DOH + 3OH-
-Fe(OH)3 + [18O]H- + [18O]D- + OD- = Fe[18O]H[18O]DOD + 3OH-
-Fe(OH)3 + [18O]H- + [18O]D- + OT- = Fe[18O]H[18O]DOT + 3OH-
-Fe(OH)3 + [18O]H- + [18O]T- + OH- = Fe[18O]H[18O]TOH + 3OH-
-Fe(OH)3 + [18O]H- + [18O]T- + OD- = Fe[18O]H[18O]TOD + 3OH-
-Fe(OH)3 + [18O]D- + OH- + OH- = Fe[18O]DOHOH + 3OH-
-Fe(OH)3 + [18O]D- + OH- + OD- = Fe[18O]DOHOD + 3OH-
-Fe(OH)3 + [18O]D- + OH- + OT- = Fe[18O]DOHOT + 3OH-
-Fe(OH)3 + [18O]D- + OH- + [18O]H- = Fe[18O]DOH[18O]H + 3OH-
-Fe(OH)3 + [18O]D- + OH- + [18O]D- = Fe[18O]DOH[18O]D + 3OH-
-Fe(OH)3 + [18O]D- + OH- + [18O]T- = Fe[18O]DOH[18O]T + 3OH-
-Fe(OH)3 + [18O]D- + OD- + OH- = Fe[18O]DODOH + 3OH-
-Fe(OH)3 + [18O]D- + OD- + OT- = Fe[18O]DODOT + 3OH-
-Fe(OH)3 + [18O]D- + OD- + [18O]H- = Fe[18O]DOD[18O]H + 3OH-
-Fe(OH)3 + [18O]D- + OT- + OH- = Fe[18O]DOTOH + 3OH-
-Fe(OH)3 + [18O]D- + OT- + OD- = Fe[18O]DOTOD + 3OH-
-Fe(OH)3 + [18O]D- + OT- + [18O]H- = Fe[18O]DOT[18O]H + 3OH-
-Fe(OH)3 + [18O]D- + [18O]H- + OH- = Fe[18O]D[18O]HOH + 3OH-
-Fe(OH)3 + [18O]D- + [18O]H- + OD- = Fe[18O]D[18O]HOD + 3OH-
-Fe(OH)3 + [18O]D- + [18O]H- + OT- = Fe[18O]D[18O]HOT + 3OH-
-Fe(OH)3 + [18O]D- + [18O]D- + OH- = Fe[18O]D[18O]DOH + 3OH-
-Fe(OH)3 + [18O]D- + [18O]T- + OH- = Fe[18O]D[18O]TOH + 3OH-
-Fe(OH)3 + [18O]T- + OH- + OH- = Fe[18O]TOHOH + 3OH-
-Fe(OH)3 + [18O]T- + OH- + OD- = Fe[18O]TOHOD + 3OH-
-Fe(OH)3 + [18O]T- + OH- + [18O]H- = Fe[18O]TOH[18O]H + 3OH-
-Fe(OH)3 + [18O]T- + OH- + [18O]D- = Fe[18O]TOH[18O]D + 3OH-
-Fe(OH)3 + [18O]T- + OD- + OH- = Fe[18O]TODOH + 3OH-
-Fe(OH)3 + [18O]T- + OD- + OD- = Fe[18O]TODOD + 3OH-
-Fe(OH)3 + [18O]T- + OD- + [18O]H- = Fe[18O]TOD[18O]H + 3OH-
-Fe(OH)3 + [18O]T- + [18O]H- + OH- = Fe[18O]T[18O]HOH + 3OH-
-Fe(OH)3 + [18O]T- + [18O]H- + OD- = Fe[18O]T[18O]HOD + 3OH-
-Fe(OH)3 + [18O]T- + [18O]D- + OH- = Fe[18O]T[18O]DOH + 3OH-
+Fe(OH)3 + OH- + OH- + OD- = FeOHOHOD + 3 OH-
+Fe(OH)3 + OH- + OH- + OT- = FeOHOHOT + 3 OH-
+Fe(OH)3 + OH- + OH- + [18O]H- = FeOHOH[18O]H + 3 OH-
+Fe(OH)3 + OH- + OH- + [18O]D- = FeOHOH[18O]D + 3 OH-
+Fe(OH)3 + OH- + OH- + [18O]T- = FeOHOH[18O]T + 3 OH-
+Fe(OH)3 + OH- + OD- + OH- = FeOHODOH + 3 OH-
+Fe(OH)3 + OH- + OD- + OD- = FeOHODOD + 3 OH-
+Fe(OH)3 + OH- + OD- + OT- = FeOHODOT + 3 OH-
+Fe(OH)3 + OH- + OD- + [18O]H- = FeOHOD[18O]H + 3 OH-
+Fe(OH)3 + OH- + OD- + [18O]D- = FeOHOD[18O]D + 3 OH-
+Fe(OH)3 + OH- + OD- + [18O]T- = FeOHOD[18O]T + 3 OH-
+Fe(OH)3 + OH- + OT- + OH- = FeOHOTOH + 3 OH-
+Fe(OH)3 + OH- + OT- + OD- = FeOHOTOD + 3 OH-
+Fe(OH)3 + OH- + OT- + [18O]H- = FeOHOT[18O]H + 3 OH-
+Fe(OH)3 + OH- + OT- + [18O]D- = FeOHOT[18O]D + 3 OH-
+Fe(OH)3 + OH- + [18O]H- + OH- = FeOH[18O]HOH + 3 OH-
+Fe(OH)3 + OH- + [18O]H- + OD- = FeOH[18O]HOD + 3 OH-
+Fe(OH)3 + OH- + [18O]H- + OT- = FeOH[18O]HOT + 3 OH-
+Fe(OH)3 + OH- + [18O]H- + [18O]H- = FeOH[18O]H[18O]H + 3 OH-
+Fe(OH)3 + OH- + [18O]H- + [18O]D- = FeOH[18O]H[18O]D + 3 OH-
+Fe(OH)3 + OH- + [18O]H- + [18O]T- = FeOH[18O]H[18O]T + 3 OH-
+Fe(OH)3 + OH- + [18O]D- + OH- = FeOH[18O]DOH + 3 OH-
+Fe(OH)3 + OH- + [18O]D- + OD- = FeOH[18O]DOD + 3 OH-
+Fe(OH)3 + OH- + [18O]D- + OT- = FeOH[18O]DOT + 3 OH-
+Fe(OH)3 + OH- + [18O]D- + [18O]H- = FeOH[18O]D[18O]H + 3 OH-
+Fe(OH)3 + OH- + [18O]D- + [18O]D- = FeOH[18O]D[18O]D + 3 OH-
+Fe(OH)3 + OH- + [18O]D- + [18O]T- = FeOH[18O]D[18O]T + 3 OH-
+Fe(OH)3 + OH- + [18O]T- + OH- = FeOH[18O]TOH + 3 OH-
+Fe(OH)3 + OH- + [18O]T- + OD- = FeOH[18O]TOD + 3 OH-
+Fe(OH)3 + OH- + [18O]T- + [18O]H- = FeOH[18O]T[18O]H + 3 OH-
+Fe(OH)3 + OH- + [18O]T- + [18O]D- = FeOH[18O]T[18O]D + 3 OH-
+Fe(OH)3 + OD- + OH- + OH- = FeODOHOH + 3 OH-
+Fe(OH)3 + OD- + OH- + OD- = FeODOHOD + 3 OH-
+Fe(OH)3 + OD- + OH- + OT- = FeODOHOT + 3 OH-
+Fe(OH)3 + OD- + OH- + [18O]H- = FeODOH[18O]H + 3 OH-
+Fe(OH)3 + OD- + OH- + [18O]D- = FeODOH[18O]D + 3 OH-
+Fe(OH)3 + OD- + OH- + [18O]T- = FeODOH[18O]T + 3 OH-
+Fe(OH)3 + OD- + OD- + OH- = FeODODOH + 3 OH-
+Fe(OH)3 + OD- + OD- + OT- = FeODODOT + 3 OH-
+Fe(OH)3 + OD- + OD- + [18O]H- = FeODOD[18O]H + 3 OH-
+Fe(OH)3 + OD- + OD- + [18O]T- = FeODOD[18O]T + 3 OH-
+Fe(OH)3 + OD- + OT- + OH- = FeODOTOH + 3 OH-
+Fe(OH)3 + OD- + OT- + OD- = FeODOTOD + 3 OH-
+Fe(OH)3 + OD- + OT- + [18O]H- = FeODOT[18O]H + 3 OH-
+Fe(OH)3 + OD- + OT- + [18O]D- = FeODOT[18O]D + 3 OH-
+Fe(OH)3 + OD- + [18O]H- + OH- = FeOD[18O]HOH + 3 OH-
+Fe(OH)3 + OD- + [18O]H- + OD- = FeOD[18O]HOD + 3 OH-
+Fe(OH)3 + OD- + [18O]H- + OT- = FeOD[18O]HOT + 3 OH-
+Fe(OH)3 + OD- + [18O]H- + [18O]H- = FeOD[18O]H[18O]H + 3 OH-
+Fe(OH)3 + OD- + [18O]H- + [18O]D- = FeOD[18O]H[18O]D + 3 OH-
+Fe(OH)3 + OD- + [18O]H- + [18O]T- = FeOD[18O]H[18O]T + 3 OH-
+Fe(OH)3 + OD- + [18O]D- + OH- = FeOD[18O]DOH + 3 OH-
+Fe(OH)3 + OD- + [18O]D- + OT- = FeOD[18O]DOT + 3 OH-
+Fe(OH)3 + OD- + [18O]D- + [18O]H- = FeOD[18O]D[18O]H + 3 OH-
+Fe(OH)3 + OD- + [18O]T- + OH- = FeOD[18O]TOH + 3 OH-
+Fe(OH)3 + OD- + [18O]T- + OD- = FeOD[18O]TOD + 3 OH-
+Fe(OH)3 + OD- + [18O]T- + [18O]H- = FeOD[18O]T[18O]H + 3 OH-
+Fe(OH)3 + OT- + OH- + OH- = FeOTOHOH + 3 OH-
+Fe(OH)3 + OT- + OH- + OD- = FeOTOHOD + 3 OH-
+Fe(OH)3 + OT- + OH- + [18O]H- = FeOTOH[18O]H + 3 OH-
+Fe(OH)3 + OT- + OH- + [18O]D- = FeOTOH[18O]D + 3 OH-
+Fe(OH)3 + OT- + OD- + OH- = FeOTODOH + 3 OH-
+Fe(OH)3 + OT- + OD- + OD- = FeOTODOD + 3 OH-
+Fe(OH)3 + OT- + OD- + [18O]H- = FeOTOD[18O]H + 3 OH-
+Fe(OH)3 + OT- + OD- + [18O]D- = FeOTOD[18O]D + 3 OH-
+Fe(OH)3 + OT- + [18O]H- + OH- = FeOT[18O]HOH + 3 OH-
+Fe(OH)3 + OT- + [18O]H- + OD- = FeOT[18O]HOD + 3 OH-
+Fe(OH)3 + OT- + [18O]H- + [18O]H- = FeOT[18O]H[18O]H + 3 OH-
+Fe(OH)3 + OT- + [18O]H- + [18O]D- = FeOT[18O]H[18O]D + 3 OH-
+Fe(OH)3 + OT- + [18O]D- + OH- = FeOT[18O]DOH + 3 OH-
+Fe(OH)3 + OT- + [18O]D- + OD- = FeOT[18O]DOD + 3 OH-
+Fe(OH)3 + OT- + [18O]D- + [18O]H- = FeOT[18O]D[18O]H + 3 OH-
+Fe(OH)3 + [18O]H- + OH- + OH- = Fe[18O]HOHOH + 3 OH-
+Fe(OH)3 + [18O]H- + OH- + OD- = Fe[18O]HOHOD + 3 OH-
+Fe(OH)3 + [18O]H- + OH- + OT- = Fe[18O]HOHOT + 3 OH-
+Fe(OH)3 + [18O]H- + OH- + [18O]H- = Fe[18O]HOH[18O]H + 3 OH-
+Fe(OH)3 + [18O]H- + OH- + [18O]D- = Fe[18O]HOH[18O]D + 3 OH-
+Fe(OH)3 + [18O]H- + OH- + [18O]T- = Fe[18O]HOH[18O]T + 3 OH-
+Fe(OH)3 + [18O]H- + OD- + OH- = Fe[18O]HODOH + 3 OH-
+Fe(OH)3 + [18O]H- + OD- + OD- = Fe[18O]HODOD + 3 OH-
+Fe(OH)3 + [18O]H- + OD- + OT- = Fe[18O]HODOT + 3 OH-
+Fe(OH)3 + [18O]H- + OD- + [18O]H- = Fe[18O]HOD[18O]H + 3 OH-
+Fe(OH)3 + [18O]H- + OD- + [18O]D- = Fe[18O]HOD[18O]D + 3 OH-
+Fe(OH)3 + [18O]H- + OD- + [18O]T- = Fe[18O]HOD[18O]T + 3 OH-
+Fe(OH)3 + [18O]H- + OT- + OH- = Fe[18O]HOTOH + 3 OH-
+Fe(OH)3 + [18O]H- + OT- + OD- = Fe[18O]HOTOD + 3 OH-
+Fe(OH)3 + [18O]H- + OT- + [18O]H- = Fe[18O]HOT[18O]H + 3 OH-
+Fe(OH)3 + [18O]H- + OT- + [18O]D- = Fe[18O]HOT[18O]D + 3 OH-
+Fe(OH)3 + [18O]H- + [18O]H- + OH- = Fe[18O]H[18O]HOH + 3 OH-
+Fe(OH)3 + [18O]H- + [18O]H- + OD- = Fe[18O]H[18O]HOD + 3 OH-
+Fe(OH)3 + [18O]H- + [18O]H- + OT- = Fe[18O]H[18O]HOT + 3 OH-
+Fe(OH)3 + [18O]H- + [18O]D- + OH- = Fe[18O]H[18O]DOH + 3 OH-
+Fe(OH)3 + [18O]H- + [18O]D- + OD- = Fe[18O]H[18O]DOD + 3 OH-
+Fe(OH)3 + [18O]H- + [18O]D- + OT- = Fe[18O]H[18O]DOT + 3 OH-
+Fe(OH)3 + [18O]H- + [18O]T- + OH- = Fe[18O]H[18O]TOH + 3 OH-
+Fe(OH)3 + [18O]H- + [18O]T- + OD- = Fe[18O]H[18O]TOD + 3 OH-
+Fe(OH)3 + [18O]D- + OH- + OH- = Fe[18O]DOHOH + 3 OH-
+Fe(OH)3 + [18O]D- + OH- + OD- = Fe[18O]DOHOD + 3 OH-
+Fe(OH)3 + [18O]D- + OH- + OT- = Fe[18O]DOHOT + 3 OH-
+Fe(OH)3 + [18O]D- + OH- + [18O]H- = Fe[18O]DOH[18O]H + 3 OH-
+Fe(OH)3 + [18O]D- + OH- + [18O]D- = Fe[18O]DOH[18O]D + 3 OH-
+Fe(OH)3 + [18O]D- + OH- + [18O]T- = Fe[18O]DOH[18O]T + 3 OH-
+Fe(OH)3 + [18O]D- + OD- + OH- = Fe[18O]DODOH + 3 OH-
+Fe(OH)3 + [18O]D- + OD- + OT- = Fe[18O]DODOT + 3 OH-
+Fe(OH)3 + [18O]D- + OD- + [18O]H- = Fe[18O]DOD[18O]H + 3 OH-
+Fe(OH)3 + [18O]D- + OT- + OH- = Fe[18O]DOTOH + 3 OH-
+Fe(OH)3 + [18O]D- + OT- + OD- = Fe[18O]DOTOD + 3 OH-
+Fe(OH)3 + [18O]D- + OT- + [18O]H- = Fe[18O]DOT[18O]H + 3 OH-
+Fe(OH)3 + [18O]D- + [18O]H- + OH- = Fe[18O]D[18O]HOH + 3 OH-
+Fe(OH)3 + [18O]D- + [18O]H- + OD- = Fe[18O]D[18O]HOD + 3 OH-
+Fe(OH)3 + [18O]D- + [18O]H- + OT- = Fe[18O]D[18O]HOT + 3 OH-
+Fe(OH)3 + [18O]D- + [18O]D- + OH- = Fe[18O]D[18O]DOH + 3 OH-
+Fe(OH)3 + [18O]D- + [18O]T- + OH- = Fe[18O]D[18O]TOH + 3 OH-
+Fe(OH)3 + [18O]T- + OH- + OH- = Fe[18O]TOHOH + 3 OH-
+Fe(OH)3 + [18O]T- + OH- + OD- = Fe[18O]TOHOD + 3 OH-
+Fe(OH)3 + [18O]T- + OH- + [18O]H- = Fe[18O]TOH[18O]H + 3 OH-
+Fe(OH)3 + [18O]T- + OH- + [18O]D- = Fe[18O]TOH[18O]D + 3 OH-
+Fe(OH)3 + [18O]T- + OD- + OH- = Fe[18O]TODOH + 3 OH-
+Fe(OH)3 + [18O]T- + OD- + OD- = Fe[18O]TODOD + 3 OH-
+Fe(OH)3 + [18O]T- + OD- + [18O]H- = Fe[18O]TOD[18O]H + 3 OH-
+Fe(OH)3 + [18O]T- + [18O]H- + OH- = Fe[18O]T[18O]HOH + 3 OH-
+Fe(OH)3 + [18O]T- + [18O]H- + OD- = Fe[18O]T[18O]HOD + 3 OH-
+Fe(OH)3 + [18O]T- + [18O]D- + OH- = Fe[18O]T[18O]DOH + 3 OH-
 #
 # Added Fe(OH)4- reactions 16Dec09
 # Revised 17Dec09, limited the number of species
 #
-Fe(OH)4- + OH- + OH- + OH- + OD- = FeOHOHOHOD- + 4OH-
-Fe(OH)4- + OH- + OH- + OH- + OT- = FeOHOHOHOT- + 4OH-
-Fe(OH)4- + OH- + OH- + OH- + [18O]H- = FeOHOHOH[18O]H- + 4OH-
-Fe(OH)4- + OH- + OH- + OH- + [18O]D- = FeOHOHOH[18O]D- + 4OH-
-Fe(OH)4- + OH- + OH- + OH- + [18O]T- = FeOHOHOH[18O]T- + 4OH-
-Fe(OH)4- + OH- + OH- + OD- + OH- = FeOHOHODOH- + 4OH-
-Fe(OH)4- + OH- + OH- + OD- + OD- = FeOHOHODOD- + 4OH-
-Fe(OH)4- + OH- + OH- + OD- + OT- = FeOHOHODOT- + 4OH-
-Fe(OH)4- + OH- + OH- + OD- + [18O]H- = FeOHOHOD[18O]H- + 4OH-
-Fe(OH)4- + OH- + OH- + OD- + [18O]D- = FeOHOHOD[18O]D- + 4OH-
-Fe(OH)4- + OH- + OH- + OD- + [18O]T- = FeOHOHOD[18O]T- + 4OH-
-Fe(OH)4- + OH- + OH- + OT- + OH- = FeOHOHOTOH- + 4OH-
-Fe(OH)4- + OH- + OH- + OT- + OD- = FeOHOHOTOD- + 4OH-
-Fe(OH)4- + OH- + OH- + OT- + [18O]H- = FeOHOHOT[18O]H- + 4OH-
-Fe(OH)4- + OH- + OH- + OT- + [18O]D- = FeOHOHOT[18O]D- + 4OH-
-Fe(OH)4- + OH- + OH- + [18O]H- + OH- = FeOHOH[18O]HOH- + 4OH-
-Fe(OH)4- + OH- + OH- + [18O]H- + OD- = FeOHOH[18O]HOD- + 4OH-
-Fe(OH)4- + OH- + OH- + [18O]H- + OT- = FeOHOH[18O]HOT- + 4OH-
-Fe(OH)4- + OH- + OH- + [18O]H- + [18O]H- = FeOHOH[18O]H[18O]H- + 4OH-
-Fe(OH)4- + OH- + OH- + [18O]H- + [18O]D- = FeOHOH[18O]H[18O]D- + 4OH-
-Fe(OH)4- + OH- + OH- + [18O]H- + [18O]T- = FeOHOH[18O]H[18O]T- + 4OH-
-Fe(OH)4- + OH- + OH- + [18O]D- + OH- = FeOHOH[18O]DOH- + 4OH-
-Fe(OH)4- + OH- + OH- + [18O]D- + OD- = FeOHOH[18O]DOD- + 4OH-
-Fe(OH)4- + OH- + OH- + [18O]D- + OT- = FeOHOH[18O]DOT- + 4OH-
-Fe(OH)4- + OH- + OH- + [18O]D- + [18O]H- = FeOHOH[18O]D[18O]H- + 4OH-
-Fe(OH)4- + OH- + OH- + [18O]D- + [18O]D- = FeOHOH[18O]D[18O]D- + 4OH-
-Fe(OH)4- + OH- + OH- + [18O]D- + [18O]T- = FeOHOH[18O]D[18O]T- + 4OH-
-Fe(OH)4- + OH- + OH- + [18O]T- + OH- = FeOHOH[18O]TOH- + 4OH-
-Fe(OH)4- + OH- + OH- + [18O]T- + OD- = FeOHOH[18O]TOD- + 4OH-
-Fe(OH)4- + OH- + OH- + [18O]T- + [18O]H- = FeOHOH[18O]T[18O]H- + 4OH-
-Fe(OH)4- + OH- + OH- + [18O]T- + [18O]D- = FeOHOH[18O]T[18O]D- + 4OH-
-Fe(OH)4- + OH- + OD- + OH- + OH- = FeOHODOHOH- + 4OH-
-Fe(OH)4- + OH- + OD- + OH- + OD- = FeOHODOHOD- + 4OH-
-Fe(OH)4- + OH- + OD- + OH- + OT- = FeOHODOHOT- + 4OH-
-Fe(OH)4- + OH- + OD- + OH- + [18O]H- = FeOHODOH[18O]H- + 4OH-
-Fe(OH)4- + OH- + OD- + OH- + [18O]D- = FeOHODOH[18O]D- + 4OH-
-Fe(OH)4- + OH- + OD- + OH- + [18O]T- = FeOHODOH[18O]T- + 4OH-
-Fe(OH)4- + OH- + OD- + OD- + OH- = FeOHODODOH- + 4OH-
-Fe(OH)4- + OH- + OD- + OD- + OT- = FeOHODODOT- + 4OH-
-Fe(OH)4- + OH- + OD- + OD- + [18O]H- = FeOHODOD[18O]H- + 4OH-
-Fe(OH)4- + OH- + OD- + OD- + [18O]T- = FeOHODOD[18O]T- + 4OH-
-Fe(OH)4- + OH- + OD- + OT- + OH- = FeOHODOTOH- + 4OH-
-Fe(OH)4- + OH- + OD- + OT- + OD- = FeOHODOTOD- + 4OH-
-Fe(OH)4- + OH- + OD- + OT- + [18O]H- = FeOHODOT[18O]H- + 4OH-
-Fe(OH)4- + OH- + OD- + OT- + [18O]D- = FeOHODOT[18O]D- + 4OH-
-Fe(OH)4- + OH- + OD- + [18O]H- + OH- = FeOHOD[18O]HOH- + 4OH-
-Fe(OH)4- + OH- + OD- + [18O]H- + OD- = FeOHOD[18O]HOD- + 4OH-
-Fe(OH)4- + OH- + OD- + [18O]H- + OT- = FeOHOD[18O]HOT- + 4OH-
-Fe(OH)4- + OH- + OD- + [18O]H- + [18O]H- = FeOHOD[18O]H[18O]H- + 4OH-
-Fe(OH)4- + OH- + OD- + [18O]H- + [18O]D- = FeOHOD[18O]H[18O]D- + 4OH-
-Fe(OH)4- + OH- + OD- + [18O]H- + [18O]T- = FeOHOD[18O]H[18O]T- + 4OH-
-Fe(OH)4- + OH- + OD- + [18O]D- + OH- = FeOHOD[18O]DOH- + 4OH-
-Fe(OH)4- + OH- + OD- + [18O]D- + OT- = FeOHOD[18O]DOT- + 4OH-
-Fe(OH)4- + OH- + OD- + [18O]D- + [18O]H- = FeOHOD[18O]D[18O]H- + 4OH-
-Fe(OH)4- + OH- + OD- + [18O]T- + OH- = FeOHOD[18O]TOH- + 4OH-
-Fe(OH)4- + OH- + OD- + [18O]T- + OD- = FeOHOD[18O]TOD- + 4OH-
-Fe(OH)4- + OH- + OD- + [18O]T- + [18O]H- = FeOHOD[18O]T[18O]H- + 4OH-
-Fe(OH)4- + OH- + OT- + OH- + OH- = FeOHOTOHOH- + 4OH-
-Fe(OH)4- + OH- + OT- + OH- + OD- = FeOHOTOHOD- + 4OH-
-Fe(OH)4- + OH- + OT- + OH- + [18O]H- = FeOHOTOH[18O]H- + 4OH-
-Fe(OH)4- + OH- + OT- + OH- + [18O]D- = FeOHOTOH[18O]D- + 4OH-
-Fe(OH)4- + OH- + OT- + OD- + OH- = FeOHOTODOH- + 4OH-
-Fe(OH)4- + OH- + OT- + OD- + OD- = FeOHOTODOD- + 4OH-
-Fe(OH)4- + OH- + OT- + OD- + [18O]H- = FeOHOTOD[18O]H- + 4OH-
-Fe(OH)4- + OH- + OT- + OD- + [18O]D- = FeOHOTOD[18O]D- + 4OH-
-Fe(OH)4- + OH- + OT- + [18O]H- + OH- = FeOHOT[18O]HOH- + 4OH-
-Fe(OH)4- + OH- + OT- + [18O]H- + OD- = FeOHOT[18O]HOD- + 4OH-
-Fe(OH)4- + OH- + OT- + [18O]H- + [18O]H- = FeOHOT[18O]H[18O]H- + 4OH-
-Fe(OH)4- + OH- + OT- + [18O]H- + [18O]D- = FeOHOT[18O]H[18O]D- + 4OH-
-Fe(OH)4- + OH- + OT- + [18O]D- + OH- = FeOHOT[18O]DOH- + 4OH-
-Fe(OH)4- + OH- + OT- + [18O]D- + OD- = FeOHOT[18O]DOD- + 4OH-
-Fe(OH)4- + OH- + OT- + [18O]D- + [18O]H- = FeOHOT[18O]D[18O]H- + 4OH-
-Fe(OH)4- + OH- + [18O]H- + OH- + OH- = FeOH[18O]HOHOH- + 4OH-
-Fe(OH)4- + OH- + [18O]H- + OH- + OD- = FeOH[18O]HOHOD- + 4OH-
-Fe(OH)4- + OH- + [18O]H- + OH- + OT- = FeOH[18O]HOHOT- + 4OH-
-Fe(OH)4- + OH- + [18O]H- + OH- + [18O]H- = FeOH[18O]HOH[18O]H- + 4OH-
-Fe(OH)4- + OH- + [18O]H- + OH- + [18O]D- = FeOH[18O]HOH[18O]D- + 4OH-
-Fe(OH)4- + OH- + [18O]H- + OH- + [18O]T- = FeOH[18O]HOH[18O]T- + 4OH-
-Fe(OH)4- + OH- + [18O]H- + OD- + OH- = FeOH[18O]HODOH- + 4OH-
-Fe(OH)4- + OH- + [18O]H- + OD- + OD- = FeOH[18O]HODOD- + 4OH-
-Fe(OH)4- + OH- + [18O]H- + OD- + OT- = FeOH[18O]HODOT- + 4OH-
-Fe(OH)4- + OH- + [18O]H- + OD- + [18O]H- = FeOH[18O]HOD[18O]H- + 4OH-
-Fe(OH)4- + OH- + [18O]H- + OD- + [18O]D- = FeOH[18O]HOD[18O]D- + 4OH-
-Fe(OH)4- + OH- + [18O]H- + OD- + [18O]T- = FeOH[18O]HOD[18O]T- + 4OH-
-Fe(OH)4- + OH- + [18O]H- + OT- + OH- = FeOH[18O]HOTOH- + 4OH-
-Fe(OH)4- + OH- + [18O]H- + OT- + OD- = FeOH[18O]HOTOD- + 4OH-
-Fe(OH)4- + OH- + [18O]H- + OT- + [18O]H- = FeOH[18O]HOT[18O]H- + 4OH-
-Fe(OH)4- + OH- + [18O]H- + OT- + [18O]D- = FeOH[18O]HOT[18O]D- + 4OH-
-Fe(OH)4- + OH- + [18O]H- + [18O]H- + OH- = FeOH[18O]H[18O]HOH- + 4OH-
-Fe(OH)4- + OH- + [18O]H- + [18O]H- + OD- = FeOH[18O]H[18O]HOD- + 4OH-
-Fe(OH)4- + OH- + [18O]H- + [18O]H- + OT- = FeOH[18O]H[18O]HOT- + 4OH-
-Fe(OH)4- + OH- + [18O]H- + [18O]D- + OH- = FeOH[18O]H[18O]DOH- + 4OH-
-Fe(OH)4- + OH- + [18O]H- + [18O]D- + OD- = FeOH[18O]H[18O]DOD- + 4OH-
-Fe(OH)4- + OH- + [18O]H- + [18O]D- + OT- = FeOH[18O]H[18O]DOT- + 4OH-
-Fe(OH)4- + OH- + [18O]H- + [18O]T- + OH- = FeOH[18O]H[18O]TOH- + 4OH-
-Fe(OH)4- + OH- + [18O]H- + [18O]T- + OD- = FeOH[18O]H[18O]TOD- + 4OH-
-Fe(OH)4- + OH- + [18O]D- + OH- + OH- = FeOH[18O]DOHOH- + 4OH-
-Fe(OH)4- + OH- + [18O]D- + OH- + OD- = FeOH[18O]DOHOD- + 4OH-
-Fe(OH)4- + OH- + [18O]D- + OH- + OT- = FeOH[18O]DOHOT- + 4OH-
-Fe(OH)4- + OH- + [18O]D- + OH- + [18O]H- = FeOH[18O]DOH[18O]H- + 4OH-
-Fe(OH)4- + OH- + [18O]D- + OH- + [18O]D- = FeOH[18O]DOH[18O]D- + 4OH-
-Fe(OH)4- + OH- + [18O]D- + OH- + [18O]T- = FeOH[18O]DOH[18O]T- + 4OH-
-Fe(OH)4- + OH- + [18O]D- + OD- + OH- = FeOH[18O]DODOH- + 4OH-
-Fe(OH)4- + OH- + [18O]D- + OD- + OT- = FeOH[18O]DODOT- + 4OH-
-Fe(OH)4- + OH- + [18O]D- + OD- + [18O]H- = FeOH[18O]DOD[18O]H- + 4OH-
-Fe(OH)4- + OH- + [18O]D- + OT- + OH- = FeOH[18O]DOTOH- + 4OH-
-Fe(OH)4- + OH- + [18O]D- + OT- + OD- = FeOH[18O]DOTOD- + 4OH-
-Fe(OH)4- + OH- + [18O]D- + OT- + [18O]H- = FeOH[18O]DOT[18O]H- + 4OH-
-Fe(OH)4- + OH- + [18O]D- + [18O]H- + OH- = FeOH[18O]D[18O]HOH- + 4OH-
-Fe(OH)4- + OH- + [18O]D- + [18O]H- + OD- = FeOH[18O]D[18O]HOD- + 4OH-
-Fe(OH)4- + OH- + [18O]D- + [18O]H- + OT- = FeOH[18O]D[18O]HOT- + 4OH-
-Fe(OH)4- + OH- + [18O]D- + [18O]D- + OH- = FeOH[18O]D[18O]DOH- + 4OH-
-Fe(OH)4- + OH- + [18O]D- + [18O]T- + OH- = FeOH[18O]D[18O]TOH- + 4OH-
-Fe(OH)4- + OH- + [18O]T- + OH- + OH- = FeOH[18O]TOHOH- + 4OH-
-Fe(OH)4- + OH- + [18O]T- + OH- + OD- = FeOH[18O]TOHOD- + 4OH-
-Fe(OH)4- + OH- + [18O]T- + OH- + [18O]H- = FeOH[18O]TOH[18O]H- + 4OH-
-Fe(OH)4- + OH- + [18O]T- + OH- + [18O]D- = FeOH[18O]TOH[18O]D- + 4OH-
-Fe(OH)4- + OH- + [18O]T- + OD- + OH- = FeOH[18O]TODOH- + 4OH-
-Fe(OH)4- + OH- + [18O]T- + OD- + OD- = FeOH[18O]TODOD- + 4OH-
-Fe(OH)4- + OH- + [18O]T- + OD- + [18O]H- = FeOH[18O]TOD[18O]H- + 4OH-
-Fe(OH)4- + OH- + [18O]T- + [18O]H- + OH- = FeOH[18O]T[18O]HOH- + 4OH-
-Fe(OH)4- + OH- + [18O]T- + [18O]H- + OD- = FeOH[18O]T[18O]HOD- + 4OH-
-Fe(OH)4- + OH- + [18O]T- + [18O]D- + OH- = FeOH[18O]T[18O]DOH- + 4OH-
-Fe(OH)4- + OD- + OH- + OH- + OH- = FeODOHOHOH- + 4OH-
-Fe(OH)4- + OD- + OH- + OH- + OD- = FeODOHOHOD- + 4OH-
-Fe(OH)4- + OD- + OH- + OH- + OT- = FeODOHOHOT- + 4OH-
-Fe(OH)4- + OD- + OH- + OH- + [18O]H- = FeODOHOH[18O]H- + 4OH-
-Fe(OH)4- + OD- + OH- + OH- + [18O]D- = FeODOHOH[18O]D- + 4OH-
-Fe(OH)4- + OD- + OH- + OH- + [18O]T- = FeODOHOH[18O]T- + 4OH-
-Fe(OH)4- + OD- + OH- + OD- + OH- = FeODOHODOH- + 4OH-
-Fe(OH)4- + OD- + OH- + OD- + OT- = FeODOHODOT- + 4OH-
-Fe(OH)4- + OD- + OH- + OD- + [18O]H- = FeODOHOD[18O]H- + 4OH-
-Fe(OH)4- + OD- + OH- + OD- + [18O]T- = FeODOHOD[18O]T- + 4OH-
-Fe(OH)4- + OD- + OH- + OT- + OH- = FeODOHOTOH- + 4OH-
-Fe(OH)4- + OD- + OH- + OT- + OD- = FeODOHOTOD- + 4OH-
-Fe(OH)4- + OD- + OH- + OT- + [18O]H- = FeODOHOT[18O]H- + 4OH-
-Fe(OH)4- + OD- + OH- + OT- + [18O]D- = FeODOHOT[18O]D- + 4OH-
-Fe(OH)4- + OD- + OH- + [18O]H- + OH- = FeODOH[18O]HOH- + 4OH-
-Fe(OH)4- + OD- + OH- + [18O]H- + OD- = FeODOH[18O]HOD- + 4OH-
-Fe(OH)4- + OD- + OH- + [18O]H- + OT- = FeODOH[18O]HOT- + 4OH-
-Fe(OH)4- + OD- + OH- + [18O]H- + [18O]H- = FeODOH[18O]H[18O]H- + 4OH-
-Fe(OH)4- + OD- + OH- + [18O]H- + [18O]D- = FeODOH[18O]H[18O]D- + 4OH-
-Fe(OH)4- + OD- + OH- + [18O]H- + [18O]T- = FeODOH[18O]H[18O]T- + 4OH-
-Fe(OH)4- + OD- + OH- + [18O]D- + OH- = FeODOH[18O]DOH- + 4OH-
-Fe(OH)4- + OD- + OH- + [18O]D- + OT- = FeODOH[18O]DOT- + 4OH-
-Fe(OH)4- + OD- + OH- + [18O]D- + [18O]H- = FeODOH[18O]D[18O]H- + 4OH-
-Fe(OH)4- + OD- + OH- + [18O]T- + OH- = FeODOH[18O]TOH- + 4OH-
-Fe(OH)4- + OD- + OH- + [18O]T- + OD- = FeODOH[18O]TOD- + 4OH-
-Fe(OH)4- + OD- + OH- + [18O]T- + [18O]H- = FeODOH[18O]T[18O]H- + 4OH-
-Fe(OH)4- + OD- + OD- + OH- + OH- = FeODODOHOH- + 4OH-
-Fe(OH)4- + OD- + OD- + OH- + OT- = FeODODOHOT- + 4OH-
-Fe(OH)4- + OD- + OD- + OH- + [18O]H- = FeODODOH[18O]H- + 4OH-
-Fe(OH)4- + OD- + OD- + OH- + [18O]T- = FeODODOH[18O]T- + 4OH-
-Fe(OH)4- + OD- + OD- + OT- + OH- = FeODODOTOH- + 4OH-
-Fe(OH)4- + OD- + OD- + OT- + [18O]H- = FeODODOT[18O]H- + 4OH-
-Fe(OH)4- + OD- + OD- + [18O]H- + OH- = FeODOD[18O]HOH- + 4OH-
-Fe(OH)4- + OD- + OD- + [18O]H- + OT- = FeODOD[18O]HOT- + 4OH-
-Fe(OH)4- + OD- + OD- + [18O]H- + [18O]H- = FeODOD[18O]H[18O]H- + 4OH-
-Fe(OH)4- + OD- + OD- + [18O]T- + OH- = FeODOD[18O]TOH- + 4OH-
-Fe(OH)4- + OD- + OT- + OH- + OH- = FeODOTOHOH- + 4OH-
-Fe(OH)4- + OD- + OT- + OH- + OD- = FeODOTOHOD- + 4OH-
-Fe(OH)4- + OD- + OT- + OH- + [18O]H- = FeODOTOH[18O]H- + 4OH-
-Fe(OH)4- + OD- + OT- + OH- + [18O]D- = FeODOTOH[18O]D- + 4OH-
-Fe(OH)4- + OD- + OT- + OD- + OH- = FeODOTODOH- + 4OH-
-Fe(OH)4- + OD- + OT- + OD- + [18O]H- = FeODOTOD[18O]H- + 4OH-
-Fe(OH)4- + OD- + OT- + [18O]H- + OH- = FeODOT[18O]HOH- + 4OH-
-Fe(OH)4- + OD- + OT- + [18O]H- + OD- = FeODOT[18O]HOD- + 4OH-
-Fe(OH)4- + OD- + OT- + [18O]H- + [18O]H- = FeODOT[18O]H[18O]H- + 4OH-
-Fe(OH)4- + OD- + OT- + [18O]D- + OH- = FeODOT[18O]DOH- + 4OH-
-Fe(OH)4- + OD- + [18O]H- + OH- + OH- = FeOD[18O]HOHOH- + 4OH-
-Fe(OH)4- + OD- + [18O]H- + OH- + OD- = FeOD[18O]HOHOD- + 4OH-
-Fe(OH)4- + OD- + [18O]H- + OH- + OT- = FeOD[18O]HOHOT- + 4OH-
-Fe(OH)4- + OD- + [18O]H- + OH- + [18O]H- = FeOD[18O]HOH[18O]H- + 4OH-
-Fe(OH)4- + OD- + [18O]H- + OH- + [18O]D- = FeOD[18O]HOH[18O]D- + 4OH-
-Fe(OH)4- + OD- + [18O]H- + OH- + [18O]T- = FeOD[18O]HOH[18O]T- + 4OH-
-Fe(OH)4- + OD- + [18O]H- + OD- + OH- = FeOD[18O]HODOH- + 4OH-
-Fe(OH)4- + OD- + [18O]H- + OD- + OT- = FeOD[18O]HODOT- + 4OH-
-Fe(OH)4- + OD- + [18O]H- + OD- + [18O]H- = FeOD[18O]HOD[18O]H- + 4OH-
-Fe(OH)4- + OD- + [18O]H- + OT- + OH- = FeOD[18O]HOTOH- + 4OH-
-Fe(OH)4- + OD- + [18O]H- + OT- + OD- = FeOD[18O]HOTOD- + 4OH-
-Fe(OH)4- + OD- + [18O]H- + OT- + [18O]H- = FeOD[18O]HOT[18O]H- + 4OH-
-Fe(OH)4- + OD- + [18O]H- + [18O]H- + OH- = FeOD[18O]H[18O]HOH- + 4OH-
-Fe(OH)4- + OD- + [18O]H- + [18O]H- + OD- = FeOD[18O]H[18O]HOD- + 4OH-
-Fe(OH)4- + OD- + [18O]H- + [18O]H- + OT- = FeOD[18O]H[18O]HOT- + 4OH-
-Fe(OH)4- + OD- + [18O]H- + [18O]D- + OH- = FeOD[18O]H[18O]DOH- + 4OH-
-Fe(OH)4- + OD- + [18O]H- + [18O]T- + OH- = FeOD[18O]H[18O]TOH- + 4OH-
-Fe(OH)4- + OD- + [18O]D- + OH- + OH- = FeOD[18O]DOHOH- + 4OH-
-Fe(OH)4- + OD- + [18O]D- + OH- + OT- = FeOD[18O]DOHOT- + 4OH-
-Fe(OH)4- + OD- + [18O]D- + OH- + [18O]H- = FeOD[18O]DOH[18O]H- + 4OH-
-Fe(OH)4- + OD- + [18O]D- + OT- + OH- = FeOD[18O]DOTOH- + 4OH-
-Fe(OH)4- + OD- + [18O]D- + [18O]H- + OH- = FeOD[18O]D[18O]HOH- + 4OH-
-Fe(OH)4- + OD- + [18O]T- + OH- + OH- = FeOD[18O]TOHOH- + 4OH-
-Fe(OH)4- + OD- + [18O]T- + OH- + OD- = FeOD[18O]TOHOD- + 4OH-
-Fe(OH)4- + OD- + [18O]T- + OH- + [18O]H- = FeOD[18O]TOH[18O]H- + 4OH-
-Fe(OH)4- + OD- + [18O]T- + OD- + OH- = FeOD[18O]TODOH- + 4OH-
-Fe(OH)4- + OD- + [18O]T- + [18O]H- + OH- = FeOD[18O]T[18O]HOH- + 4OH-
-Fe(OH)4- + OT- + OH- + OH- + OH- = FeOTOHOHOH- + 4OH-
-Fe(OH)4- + OT- + OH- + OH- + OD- = FeOTOHOHOD- + 4OH-
-Fe(OH)4- + OT- + OH- + OH- + [18O]H- = FeOTOHOH[18O]H- + 4OH-
-Fe(OH)4- + OT- + OH- + OH- + [18O]D- = FeOTOHOH[18O]D- + 4OH-
-Fe(OH)4- + OT- + OH- + OD- + OH- = FeOTOHODOH- + 4OH-
-Fe(OH)4- + OT- + OH- + OD- + OD- = FeOTOHODOD- + 4OH-
-Fe(OH)4- + OT- + OH- + OD- + [18O]H- = FeOTOHOD[18O]H- + 4OH-
-Fe(OH)4- + OT- + OH- + OD- + [18O]D- = FeOTOHOD[18O]D- + 4OH-
-Fe(OH)4- + OT- + OH- + [18O]H- + OH- = FeOTOH[18O]HOH- + 4OH-
-Fe(OH)4- + OT- + OH- + [18O]H- + OD- = FeOTOH[18O]HOD- + 4OH-
-Fe(OH)4- + OT- + OH- + [18O]H- + [18O]H- = FeOTOH[18O]H[18O]H- + 4OH-
-Fe(OH)4- + OT- + OH- + [18O]H- + [18O]D- = FeOTOH[18O]H[18O]D- + 4OH-
-Fe(OH)4- + OT- + OH- + [18O]D- + OH- = FeOTOH[18O]DOH- + 4OH-
-Fe(OH)4- + OT- + OH- + [18O]D- + OD- = FeOTOH[18O]DOD- + 4OH-
-Fe(OH)4- + OT- + OH- + [18O]D- + [18O]H- = FeOTOH[18O]D[18O]H- + 4OH-
-Fe(OH)4- + OT- + OD- + OH- + OH- = FeOTODOHOH- + 4OH-
-Fe(OH)4- + OT- + OD- + OH- + OD- = FeOTODOHOD- + 4OH-
-Fe(OH)4- + OT- + OD- + OH- + [18O]H- = FeOTODOH[18O]H- + 4OH-
-Fe(OH)4- + OT- + OD- + OH- + [18O]D- = FeOTODOH[18O]D- + 4OH-
-Fe(OH)4- + OT- + OD- + OD- + OH- = FeOTODODOH- + 4OH-
-Fe(OH)4- + OT- + OD- + OD- + [18O]H- = FeOTODOD[18O]H- + 4OH-
-Fe(OH)4- + OT- + OD- + [18O]H- + OH- = FeOTOD[18O]HOH- + 4OH-
-Fe(OH)4- + OT- + OD- + [18O]H- + OD- = FeOTOD[18O]HOD- + 4OH-
-Fe(OH)4- + OT- + OD- + [18O]H- + [18O]H- = FeOTOD[18O]H[18O]H- + 4OH-
-Fe(OH)4- + OT- + OD- + [18O]D- + OH- = FeOTOD[18O]DOH- + 4OH-
-Fe(OH)4- + OT- + [18O]H- + OH- + OH- = FeOT[18O]HOHOH- + 4OH-
-Fe(OH)4- + OT- + [18O]H- + OH- + OD- = FeOT[18O]HOHOD- + 4OH-
-Fe(OH)4- + OT- + [18O]H- + OH- + [18O]H- = FeOT[18O]HOH[18O]H- + 4OH-
-Fe(OH)4- + OT- + [18O]H- + OH- + [18O]D- = FeOT[18O]HOH[18O]D- + 4OH-
-Fe(OH)4- + OT- + [18O]H- + OD- + OH- = FeOT[18O]HODOH- + 4OH-
-Fe(OH)4- + OT- + [18O]H- + OD- + OD- = FeOT[18O]HODOD- + 4OH-
-Fe(OH)4- + OT- + [18O]H- + OD- + [18O]H- = FeOT[18O]HOD[18O]H- + 4OH-
-Fe(OH)4- + OT- + [18O]H- + [18O]H- + OH- = FeOT[18O]H[18O]HOH- + 4OH-
-Fe(OH)4- + OT- + [18O]H- + [18O]H- + OD- = FeOT[18O]H[18O]HOD- + 4OH-
-Fe(OH)4- + OT- + [18O]H- + [18O]D- + OH- = FeOT[18O]H[18O]DOH- + 4OH-
-Fe(OH)4- + OT- + [18O]D- + OH- + OH- = FeOT[18O]DOHOH- + 4OH-
-Fe(OH)4- + OT- + [18O]D- + OH- + OD- = FeOT[18O]DOHOD- + 4OH-
-Fe(OH)4- + OT- + [18O]D- + OH- + [18O]H- = FeOT[18O]DOH[18O]H- + 4OH-
-Fe(OH)4- + OT- + [18O]D- + OD- + OH- = FeOT[18O]DODOH- + 4OH-
-Fe(OH)4- + OT- + [18O]D- + [18O]H- + OH- = FeOT[18O]D[18O]HOH- + 4OH-
-Fe(OH)4- + [18O]H- + OH- + OH- + OH- = Fe[18O]HOHOHOH- + 4OH-
-Fe(OH)4- + [18O]H- + OH- + OH- + OD- = Fe[18O]HOHOHOD- + 4OH-
-Fe(OH)4- + [18O]H- + OH- + OH- + OT- = Fe[18O]HOHOHOT- + 4OH-
-Fe(OH)4- + [18O]H- + OH- + OH- + [18O]H- = Fe[18O]HOHOH[18O]H- + 4OH-
-Fe(OH)4- + [18O]H- + OH- + OH- + [18O]D- = Fe[18O]HOHOH[18O]D- + 4OH-
-Fe(OH)4- + [18O]H- + OH- + OH- + [18O]T- = Fe[18O]HOHOH[18O]T- + 4OH-
-Fe(OH)4- + [18O]H- + OH- + OD- + OH- = Fe[18O]HOHODOH- + 4OH-
-Fe(OH)4- + [18O]H- + OH- + OD- + OD- = Fe[18O]HOHODOD- + 4OH-
-Fe(OH)4- + [18O]H- + OH- + OD- + OT- = Fe[18O]HOHODOT- + 4OH-
-Fe(OH)4- + [18O]H- + OH- + OD- + [18O]H- = Fe[18O]HOHOD[18O]H- + 4OH-
-Fe(OH)4- + [18O]H- + OH- + OD- + [18O]D- = Fe[18O]HOHOD[18O]D- + 4OH-
-Fe(OH)4- + [18O]H- + OH- + OD- + [18O]T- = Fe[18O]HOHOD[18O]T- + 4OH-
-Fe(OH)4- + [18O]H- + OH- + OT- + OH- = Fe[18O]HOHOTOH- + 4OH-
-Fe(OH)4- + [18O]H- + OH- + OT- + OD- = Fe[18O]HOHOTOD- + 4OH-
-Fe(OH)4- + [18O]H- + OH- + OT- + [18O]H- = Fe[18O]HOHOT[18O]H- + 4OH-
-Fe(OH)4- + [18O]H- + OH- + OT- + [18O]D- = Fe[18O]HOHOT[18O]D- + 4OH-
-Fe(OH)4- + [18O]H- + OH- + [18O]H- + OH- = Fe[18O]HOH[18O]HOH- + 4OH-
-Fe(OH)4- + [18O]H- + OH- + [18O]H- + OD- = Fe[18O]HOH[18O]HOD- + 4OH-
-Fe(OH)4- + [18O]H- + OH- + [18O]H- + OT- = Fe[18O]HOH[18O]HOT- + 4OH-
-Fe(OH)4- + [18O]H- + OH- + [18O]D- + OH- = Fe[18O]HOH[18O]DOH- + 4OH-
-Fe(OH)4- + [18O]H- + OH- + [18O]D- + OD- = Fe[18O]HOH[18O]DOD- + 4OH-
-Fe(OH)4- + [18O]H- + OH- + [18O]D- + OT- = Fe[18O]HOH[18O]DOT- + 4OH-
-Fe(OH)4- + [18O]H- + OH- + [18O]T- + OH- = Fe[18O]HOH[18O]TOH- + 4OH-
-Fe(OH)4- + [18O]H- + OH- + [18O]T- + OD- = Fe[18O]HOH[18O]TOD- + 4OH-
-Fe(OH)4- + [18O]H- + OD- + OH- + OH- = Fe[18O]HODOHOH- + 4OH-
-Fe(OH)4- + [18O]H- + OD- + OH- + OD- = Fe[18O]HODOHOD- + 4OH-
-Fe(OH)4- + [18O]H- + OD- + OH- + OT- = Fe[18O]HODOHOT- + 4OH-
-Fe(OH)4- + [18O]H- + OD- + OH- + [18O]H- = Fe[18O]HODOH[18O]H- + 4OH-
-Fe(OH)4- + [18O]H- + OD- + OH- + [18O]D- = Fe[18O]HODOH[18O]D- + 4OH-
-Fe(OH)4- + [18O]H- + OD- + OH- + [18O]T- = Fe[18O]HODOH[18O]T- + 4OH-
-Fe(OH)4- + [18O]H- + OD- + OD- + OH- = Fe[18O]HODODOH- + 4OH-
-Fe(OH)4- + [18O]H- + OD- + OD- + OT- = Fe[18O]HODODOT- + 4OH-
-Fe(OH)4- + [18O]H- + OD- + OD- + [18O]H- = Fe[18O]HODOD[18O]H- + 4OH-
-Fe(OH)4- + [18O]H- + OD- + OT- + OH- = Fe[18O]HODOTOH- + 4OH-
-Fe(OH)4- + [18O]H- + OD- + OT- + OD- = Fe[18O]HODOTOD- + 4OH-
-Fe(OH)4- + [18O]H- + OD- + OT- + [18O]H- = Fe[18O]HODOT[18O]H- + 4OH-
-Fe(OH)4- + [18O]H- + OD- + [18O]H- + OH- = Fe[18O]HOD[18O]HOH- + 4OH-
-Fe(OH)4- + [18O]H- + OD- + [18O]H- + OD- = Fe[18O]HOD[18O]HOD- + 4OH-
-Fe(OH)4- + [18O]H- + OD- + [18O]H- + OT- = Fe[18O]HOD[18O]HOT- + 4OH-
-Fe(OH)4- + [18O]H- + OD- + [18O]D- + OH- = Fe[18O]HOD[18O]DOH- + 4OH-
-Fe(OH)4- + [18O]H- + OD- + [18O]T- + OH- = Fe[18O]HOD[18O]TOH- + 4OH-
-Fe(OH)4- + [18O]H- + OT- + OH- + OH- = Fe[18O]HOTOHOH- + 4OH-
-Fe(OH)4- + [18O]H- + OT- + OH- + OD- = Fe[18O]HOTOHOD- + 4OH-
-Fe(OH)4- + [18O]H- + OT- + OH- + [18O]H- = Fe[18O]HOTOH[18O]H- + 4OH-
-Fe(OH)4- + [18O]H- + OT- + OH- + [18O]D- = Fe[18O]HOTOH[18O]D- + 4OH-
-Fe(OH)4- + [18O]H- + OT- + OD- + OH- = Fe[18O]HOTODOH- + 4OH-
-Fe(OH)4- + [18O]H- + OT- + OD- + OD- = Fe[18O]HOTODOD- + 4OH-
-Fe(OH)4- + [18O]H- + OT- + OD- + [18O]H- = Fe[18O]HOTOD[18O]H- + 4OH-
-Fe(OH)4- + [18O]H- + OT- + [18O]H- + OH- = Fe[18O]HOT[18O]HOH- + 4OH-
-Fe(OH)4- + [18O]H- + OT- + [18O]H- + OD- = Fe[18O]HOT[18O]HOD- + 4OH-
-Fe(OH)4- + [18O]H- + OT- + [18O]D- + OH- = Fe[18O]HOT[18O]DOH- + 4OH-
-Fe(OH)4- + [18O]H- + [18O]H- + OH- + OH- = Fe[18O]H[18O]HOHOH- + 4OH-
-Fe(OH)4- + [18O]H- + [18O]H- + OH- + OD- = Fe[18O]H[18O]HOHOD- + 4OH-
-Fe(OH)4- + [18O]H- + [18O]H- + OH- + OT- = Fe[18O]H[18O]HOHOT- + 4OH-
-Fe(OH)4- + [18O]H- + [18O]H- + OD- + OH- = Fe[18O]H[18O]HODOH- + 4OH-
-Fe(OH)4- + [18O]H- + [18O]H- + OD- + OD- = Fe[18O]H[18O]HODOD- + 4OH-
-Fe(OH)4- + [18O]H- + [18O]H- + OD- + OT- = Fe[18O]H[18O]HODOT- + 4OH-
-Fe(OH)4- + [18O]H- + [18O]H- + OT- + OH- = Fe[18O]H[18O]HOTOH- + 4OH-
-Fe(OH)4- + [18O]H- + [18O]H- + OT- + OD- = Fe[18O]H[18O]HOTOD- + 4OH-
-Fe(OH)4- + [18O]H- + [18O]D- + OH- + OH- = Fe[18O]H[18O]DOHOH- + 4OH-
-Fe(OH)4- + [18O]H- + [18O]D- + OH- + OD- = Fe[18O]H[18O]DOHOD- + 4OH-
-Fe(OH)4- + [18O]H- + [18O]D- + OH- + OT- = Fe[18O]H[18O]DOHOT- + 4OH-
-Fe(OH)4- + [18O]H- + [18O]D- + OD- + OH- = Fe[18O]H[18O]DODOH- + 4OH-
-Fe(OH)4- + [18O]H- + [18O]D- + OT- + OH- = Fe[18O]H[18O]DOTOH- + 4OH-
-Fe(OH)4- + [18O]H- + [18O]T- + OH- + OH- = Fe[18O]H[18O]TOHOH- + 4OH-
-Fe(OH)4- + [18O]H- + [18O]T- + OH- + OD- = Fe[18O]H[18O]TOHOD- + 4OH-
-Fe(OH)4- + [18O]H- + [18O]T- + OD- + OH- = Fe[18O]H[18O]TODOH- + 4OH-
-Fe(OH)4- + [18O]D- + OH- + OH- + OH- = Fe[18O]DOHOHOH- + 4OH-
-Fe(OH)4- + [18O]D- + OH- + OH- + OD- = Fe[18O]DOHOHOD- + 4OH-
-Fe(OH)4- + [18O]D- + OH- + OH- + OT- = Fe[18O]DOHOHOT- + 4OH-
-Fe(OH)4- + [18O]D- + OH- + OH- + [18O]H- = Fe[18O]DOHOH[18O]H- + 4OH-
-Fe(OH)4- + [18O]D- + OH- + OH- + [18O]D- = Fe[18O]DOHOH[18O]D- + 4OH-
-Fe(OH)4- + [18O]D- + OH- + OH- + [18O]T- = Fe[18O]DOHOH[18O]T- + 4OH-
-Fe(OH)4- + [18O]D- + OH- + OD- + OH- = Fe[18O]DOHODOH- + 4OH-
-Fe(OH)4- + [18O]D- + OH- + OD- + OT- = Fe[18O]DOHODOT- + 4OH-
-Fe(OH)4- + [18O]D- + OH- + OD- + [18O]H- = Fe[18O]DOHOD[18O]H- + 4OH-
-Fe(OH)4- + [18O]D- + OH- + OT- + OH- = Fe[18O]DOHOTOH- + 4OH-
-Fe(OH)4- + [18O]D- + OH- + OT- + OD- = Fe[18O]DOHOTOD- + 4OH-
-Fe(OH)4- + [18O]D- + OH- + OT- + [18O]H- = Fe[18O]DOHOT[18O]H- + 4OH-
-Fe(OH)4- + [18O]D- + OH- + [18O]H- + OH- = Fe[18O]DOH[18O]HOH- + 4OH-
-Fe(OH)4- + [18O]D- + OH- + [18O]H- + OD- = Fe[18O]DOH[18O]HOD- + 4OH-
-Fe(OH)4- + [18O]D- + OH- + [18O]H- + OT- = Fe[18O]DOH[18O]HOT- + 4OH-
-Fe(OH)4- + [18O]D- + OH- + [18O]D- + OH- = Fe[18O]DOH[18O]DOH- + 4OH-
-Fe(OH)4- + [18O]D- + OH- + [18O]T- + OH- = Fe[18O]DOH[18O]TOH- + 4OH-
-Fe(OH)4- + [18O]D- + OD- + OH- + OH- = Fe[18O]DODOHOH- + 4OH-
-Fe(OH)4- + [18O]D- + OD- + OH- + OT- = Fe[18O]DODOHOT- + 4OH-
-Fe(OH)4- + [18O]D- + OD- + OH- + [18O]H- = Fe[18O]DODOH[18O]H- + 4OH-
-Fe(OH)4- + [18O]D- + OD- + OT- + OH- = Fe[18O]DODOTOH- + 4OH-
-Fe(OH)4- + [18O]D- + OD- + [18O]H- + OH- = Fe[18O]DOD[18O]HOH- + 4OH-
-Fe(OH)4- + [18O]D- + OT- + OH- + OH- = Fe[18O]DOTOHOH- + 4OH-
-Fe(OH)4- + [18O]D- + OT- + OH- + OD- = Fe[18O]DOTOHOD- + 4OH-
-Fe(OH)4- + [18O]D- + OT- + OH- + [18O]H- = Fe[18O]DOTOH[18O]H- + 4OH-
-Fe(OH)4- + [18O]D- + OT- + OD- + OH- = Fe[18O]DOTODOH- + 4OH-
-Fe(OH)4- + [18O]D- + OT- + [18O]H- + OH- = Fe[18O]DOT[18O]HOH- + 4OH-
-Fe(OH)4- + [18O]D- + [18O]H- + OH- + OH- = Fe[18O]D[18O]HOHOH- + 4OH-
-Fe(OH)4- + [18O]D- + [18O]H- + OH- + OD- = Fe[18O]D[18O]HOHOD- + 4OH-
-Fe(OH)4- + [18O]D- + [18O]H- + OH- + OT- = Fe[18O]D[18O]HOHOT- + 4OH-
-Fe(OH)4- + [18O]D- + [18O]H- + OD- + OH- = Fe[18O]D[18O]HODOH- + 4OH-
-Fe(OH)4- + [18O]D- + [18O]H- + OT- + OH- = Fe[18O]D[18O]HOTOH- + 4OH-
-Fe(OH)4- + [18O]D- + [18O]D- + OH- + OH- = Fe[18O]D[18O]DOHOH- + 4OH-
-Fe(OH)4- + [18O]D- + [18O]T- + OH- + OH- = Fe[18O]D[18O]TOHOH- + 4OH-
-Fe(OH)4- + [18O]T- + OH- + OH- + OH- = Fe[18O]TOHOHOH- + 4OH-
-Fe(OH)4- + [18O]T- + OH- + OH- + OD- = Fe[18O]TOHOHOD- + 4OH-
-Fe(OH)4- + [18O]T- + OH- + OH- + [18O]H- = Fe[18O]TOHOH[18O]H- + 4OH-
-Fe(OH)4- + [18O]T- + OH- + OH- + [18O]D- = Fe[18O]TOHOH[18O]D- + 4OH-
-Fe(OH)4- + [18O]T- + OH- + OD- + OH- = Fe[18O]TOHODOH- + 4OH-
-Fe(OH)4- + [18O]T- + OH- + OD- + OD- = Fe[18O]TOHODOD- + 4OH-
-Fe(OH)4- + [18O]T- + OH- + OD- + [18O]H- = Fe[18O]TOHOD[18O]H- + 4OH-
-Fe(OH)4- + [18O]T- + OH- + [18O]H- + OH- = Fe[18O]TOH[18O]HOH- + 4OH-
-Fe(OH)4- + [18O]T- + OH- + [18O]H- + OD- = Fe[18O]TOH[18O]HOD- + 4OH-
-Fe(OH)4- + [18O]T- + OH- + [18O]D- + OH- = Fe[18O]TOH[18O]DOH- + 4OH-
-Fe(OH)4- + [18O]T- + OD- + OH- + OH- = Fe[18O]TODOHOH- + 4OH-
-Fe(OH)4- + [18O]T- + OD- + OH- + OD- = Fe[18O]TODOHOD- + 4OH-
-Fe(OH)4- + [18O]T- + OD- + OH- + [18O]H- = Fe[18O]TODOH[18O]H- + 4OH-
-Fe(OH)4- + [18O]T- + OD- + OD- + OH- = Fe[18O]TODODOH- + 4OH-
-Fe(OH)4- + [18O]T- + OD- + [18O]H- + OH- = Fe[18O]TOD[18O]HOH- + 4OH-
-Fe(OH)4- + [18O]T- + [18O]H- + OH- + OH- = Fe[18O]T[18O]HOHOH- + 4OH-
-Fe(OH)4- + [18O]T- + [18O]H- + OH- + OD- = Fe[18O]T[18O]HOHOD- + 4OH-
-Fe(OH)4- + [18O]T- + [18O]H- + OD- + OH- = Fe[18O]T[18O]HODOH- + 4OH-
-Fe(OH)4- + [18O]T- + [18O]D- + OH- + OH- = Fe[18O]T[18O]DOHOH- + 4OH-
+Fe(OH)4- + OH- + OH- + OH- + OD- = FeOHOHOHOD- + 4 OH-
+Fe(OH)4- + OH- + OH- + OH- + OT- = FeOHOHOHOT- + 4 OH-
+Fe(OH)4- + OH- + OH- + OH- + [18O]H- = FeOHOHOH[18O]H- + 4 OH-
+Fe(OH)4- + OH- + OH- + OH- + [18O]D- = FeOHOHOH[18O]D- + 4 OH-
+Fe(OH)4- + OH- + OH- + OH- + [18O]T- = FeOHOHOH[18O]T- + 4 OH-
+Fe(OH)4- + OH- + OH- + OD- + OH- = FeOHOHODOH- + 4 OH-
+Fe(OH)4- + OH- + OH- + OD- + OD- = FeOHOHODOD- + 4 OH-
+Fe(OH)4- + OH- + OH- + OD- + OT- = FeOHOHODOT- + 4 OH-
+Fe(OH)4- + OH- + OH- + OD- + [18O]H- = FeOHOHOD[18O]H- + 4 OH-
+Fe(OH)4- + OH- + OH- + OD- + [18O]D- = FeOHOHOD[18O]D- + 4 OH-
+Fe(OH)4- + OH- + OH- + OD- + [18O]T- = FeOHOHOD[18O]T- + 4 OH-
+Fe(OH)4- + OH- + OH- + OT- + OH- = FeOHOHOTOH- + 4 OH-
+Fe(OH)4- + OH- + OH- + OT- + OD- = FeOHOHOTOD- + 4 OH-
+Fe(OH)4- + OH- + OH- + OT- + [18O]H- = FeOHOHOT[18O]H- + 4 OH-
+Fe(OH)4- + OH- + OH- + OT- + [18O]D- = FeOHOHOT[18O]D- + 4 OH-
+Fe(OH)4- + OH- + OH- + [18O]H- + OH- = FeOHOH[18O]HOH- + 4 OH-
+Fe(OH)4- + OH- + OH- + [18O]H- + OD- = FeOHOH[18O]HOD- + 4 OH-
+Fe(OH)4- + OH- + OH- + [18O]H- + OT- = FeOHOH[18O]HOT- + 4 OH-
+Fe(OH)4- + OH- + OH- + [18O]H- + [18O]H- = FeOHOH[18O]H[18O]H- + 4 OH-
+Fe(OH)4- + OH- + OH- + [18O]H- + [18O]D- = FeOHOH[18O]H[18O]D- + 4 OH-
+Fe(OH)4- + OH- + OH- + [18O]H- + [18O]T- = FeOHOH[18O]H[18O]T- + 4 OH-
+Fe(OH)4- + OH- + OH- + [18O]D- + OH- = FeOHOH[18O]DOH- + 4 OH-
+Fe(OH)4- + OH- + OH- + [18O]D- + OD- = FeOHOH[18O]DOD- + 4 OH-
+Fe(OH)4- + OH- + OH- + [18O]D- + OT- = FeOHOH[18O]DOT- + 4 OH-
+Fe(OH)4- + OH- + OH- + [18O]D- + [18O]H- = FeOHOH[18O]D[18O]H- + 4 OH-
+Fe(OH)4- + OH- + OH- + [18O]D- + [18O]D- = FeOHOH[18O]D[18O]D- + 4 OH-
+Fe(OH)4- + OH- + OH- + [18O]D- + [18O]T- = FeOHOH[18O]D[18O]T- + 4 OH-
+Fe(OH)4- + OH- + OH- + [18O]T- + OH- = FeOHOH[18O]TOH- + 4 OH-
+Fe(OH)4- + OH- + OH- + [18O]T- + OD- = FeOHOH[18O]TOD- + 4 OH-
+Fe(OH)4- + OH- + OH- + [18O]T- + [18O]H- = FeOHOH[18O]T[18O]H- + 4 OH-
+Fe(OH)4- + OH- + OH- + [18O]T- + [18O]D- = FeOHOH[18O]T[18O]D- + 4 OH-
+Fe(OH)4- + OH- + OD- + OH- + OH- = FeOHODOHOH- + 4 OH-
+Fe(OH)4- + OH- + OD- + OH- + OD- = FeOHODOHOD- + 4 OH-
+Fe(OH)4- + OH- + OD- + OH- + OT- = FeOHODOHOT- + 4 OH-
+Fe(OH)4- + OH- + OD- + OH- + [18O]H- = FeOHODOH[18O]H- + 4 OH-
+Fe(OH)4- + OH- + OD- + OH- + [18O]D- = FeOHODOH[18O]D- + 4 OH-
+Fe(OH)4- + OH- + OD- + OH- + [18O]T- = FeOHODOH[18O]T- + 4 OH-
+Fe(OH)4- + OH- + OD- + OD- + OH- = FeOHODODOH- + 4 OH-
+Fe(OH)4- + OH- + OD- + OD- + OT- = FeOHODODOT- + 4 OH-
+Fe(OH)4- + OH- + OD- + OD- + [18O]H- = FeOHODOD[18O]H- + 4 OH-
+Fe(OH)4- + OH- + OD- + OD- + [18O]T- = FeOHODOD[18O]T- + 4 OH-
+Fe(OH)4- + OH- + OD- + OT- + OH- = FeOHODOTOH- + 4 OH-
+Fe(OH)4- + OH- + OD- + OT- + OD- = FeOHODOTOD- + 4 OH-
+Fe(OH)4- + OH- + OD- + OT- + [18O]H- = FeOHODOT[18O]H- + 4 OH-
+Fe(OH)4- + OH- + OD- + OT- + [18O]D- = FeOHODOT[18O]D- + 4 OH-
+Fe(OH)4- + OH- + OD- + [18O]H- + OH- = FeOHOD[18O]HOH- + 4 OH-
+Fe(OH)4- + OH- + OD- + [18O]H- + OD- = FeOHOD[18O]HOD- + 4 OH-
+Fe(OH)4- + OH- + OD- + [18O]H- + OT- = FeOHOD[18O]HOT- + 4 OH-
+Fe(OH)4- + OH- + OD- + [18O]H- + [18O]H- = FeOHOD[18O]H[18O]H- + 4 OH-
+Fe(OH)4- + OH- + OD- + [18O]H- + [18O]D- = FeOHOD[18O]H[18O]D- + 4 OH-
+Fe(OH)4- + OH- + OD- + [18O]H- + [18O]T- = FeOHOD[18O]H[18O]T- + 4 OH-
+Fe(OH)4- + OH- + OD- + [18O]D- + OH- = FeOHOD[18O]DOH- + 4 OH-
+Fe(OH)4- + OH- + OD- + [18O]D- + OT- = FeOHOD[18O]DOT- + 4 OH-
+Fe(OH)4- + OH- + OD- + [18O]D- + [18O]H- = FeOHOD[18O]D[18O]H- + 4 OH-
+Fe(OH)4- + OH- + OD- + [18O]T- + OH- = FeOHOD[18O]TOH- + 4 OH-
+Fe(OH)4- + OH- + OD- + [18O]T- + OD- = FeOHOD[18O]TOD- + 4 OH-
+Fe(OH)4- + OH- + OD- + [18O]T- + [18O]H- = FeOHOD[18O]T[18O]H- + 4 OH-
+Fe(OH)4- + OH- + OT- + OH- + OH- = FeOHOTOHOH- + 4 OH-
+Fe(OH)4- + OH- + OT- + OH- + OD- = FeOHOTOHOD- + 4 OH-
+Fe(OH)4- + OH- + OT- + OH- + [18O]H- = FeOHOTOH[18O]H- + 4 OH-
+Fe(OH)4- + OH- + OT- + OH- + [18O]D- = FeOHOTOH[18O]D- + 4 OH-
+Fe(OH)4- + OH- + OT- + OD- + OH- = FeOHOTODOH- + 4 OH-
+Fe(OH)4- + OH- + OT- + OD- + OD- = FeOHOTODOD- + 4 OH-
+Fe(OH)4- + OH- + OT- + OD- + [18O]H- = FeOHOTOD[18O]H- + 4 OH-
+Fe(OH)4- + OH- + OT- + OD- + [18O]D- = FeOHOTOD[18O]D- + 4 OH-
+Fe(OH)4- + OH- + OT- + [18O]H- + OH- = FeOHOT[18O]HOH- + 4 OH-
+Fe(OH)4- + OH- + OT- + [18O]H- + OD- = FeOHOT[18O]HOD- + 4 OH-
+Fe(OH)4- + OH- + OT- + [18O]H- + [18O]H- = FeOHOT[18O]H[18O]H- + 4 OH-
+Fe(OH)4- + OH- + OT- + [18O]H- + [18O]D- = FeOHOT[18O]H[18O]D- + 4 OH-
+Fe(OH)4- + OH- + OT- + [18O]D- + OH- = FeOHOT[18O]DOH- + 4 OH-
+Fe(OH)4- + OH- + OT- + [18O]D- + OD- = FeOHOT[18O]DOD- + 4 OH-
+Fe(OH)4- + OH- + OT- + [18O]D- + [18O]H- = FeOHOT[18O]D[18O]H- + 4 OH-
+Fe(OH)4- + OH- + [18O]H- + OH- + OH- = FeOH[18O]HOHOH- + 4 OH-
+Fe(OH)4- + OH- + [18O]H- + OH- + OD- = FeOH[18O]HOHOD- + 4 OH-
+Fe(OH)4- + OH- + [18O]H- + OH- + OT- = FeOH[18O]HOHOT- + 4 OH-
+Fe(OH)4- + OH- + [18O]H- + OH- + [18O]H- = FeOH[18O]HOH[18O]H- + 4 OH-
+Fe(OH)4- + OH- + [18O]H- + OH- + [18O]D- = FeOH[18O]HOH[18O]D- + 4 OH-
+Fe(OH)4- + OH- + [18O]H- + OH- + [18O]T- = FeOH[18O]HOH[18O]T- + 4 OH-
+Fe(OH)4- + OH- + [18O]H- + OD- + OH- = FeOH[18O]HODOH- + 4 OH-
+Fe(OH)4- + OH- + [18O]H- + OD- + OD- = FeOH[18O]HODOD- + 4 OH-
+Fe(OH)4- + OH- + [18O]H- + OD- + OT- = FeOH[18O]HODOT- + 4 OH-
+Fe(OH)4- + OH- + [18O]H- + OD- + [18O]H- = FeOH[18O]HOD[18O]H- + 4 OH-
+Fe(OH)4- + OH- + [18O]H- + OD- + [18O]D- = FeOH[18O]HOD[18O]D- + 4 OH-
+Fe(OH)4- + OH- + [18O]H- + OD- + [18O]T- = FeOH[18O]HOD[18O]T- + 4 OH-
+Fe(OH)4- + OH- + [18O]H- + OT- + OH- = FeOH[18O]HOTOH- + 4 OH-
+Fe(OH)4- + OH- + [18O]H- + OT- + OD- = FeOH[18O]HOTOD- + 4 OH-
+Fe(OH)4- + OH- + [18O]H- + OT- + [18O]H- = FeOH[18O]HOT[18O]H- + 4 OH-
+Fe(OH)4- + OH- + [18O]H- + OT- + [18O]D- = FeOH[18O]HOT[18O]D- + 4 OH-
+Fe(OH)4- + OH- + [18O]H- + [18O]H- + OH- = FeOH[18O]H[18O]HOH- + 4 OH-
+Fe(OH)4- + OH- + [18O]H- + [18O]H- + OD- = FeOH[18O]H[18O]HOD- + 4 OH-
+Fe(OH)4- + OH- + [18O]H- + [18O]H- + OT- = FeOH[18O]H[18O]HOT- + 4 OH-
+Fe(OH)4- + OH- + [18O]H- + [18O]D- + OH- = FeOH[18O]H[18O]DOH- + 4 OH-
+Fe(OH)4- + OH- + [18O]H- + [18O]D- + OD- = FeOH[18O]H[18O]DOD- + 4 OH-
+Fe(OH)4- + OH- + [18O]H- + [18O]D- + OT- = FeOH[18O]H[18O]DOT- + 4 OH-
+Fe(OH)4- + OH- + [18O]H- + [18O]T- + OH- = FeOH[18O]H[18O]TOH- + 4 OH-
+Fe(OH)4- + OH- + [18O]H- + [18O]T- + OD- = FeOH[18O]H[18O]TOD- + 4 OH-
+Fe(OH)4- + OH- + [18O]D- + OH- + OH- = FeOH[18O]DOHOH- + 4 OH-
+Fe(OH)4- + OH- + [18O]D- + OH- + OD- = FeOH[18O]DOHOD- + 4 OH-
+Fe(OH)4- + OH- + [18O]D- + OH- + OT- = FeOH[18O]DOHOT- + 4 OH-
+Fe(OH)4- + OH- + [18O]D- + OH- + [18O]H- = FeOH[18O]DOH[18O]H- + 4 OH-
+Fe(OH)4- + OH- + [18O]D- + OH- + [18O]D- = FeOH[18O]DOH[18O]D- + 4 OH-
+Fe(OH)4- + OH- + [18O]D- + OH- + [18O]T- = FeOH[18O]DOH[18O]T- + 4 OH-
+Fe(OH)4- + OH- + [18O]D- + OD- + OH- = FeOH[18O]DODOH- + 4 OH-
+Fe(OH)4- + OH- + [18O]D- + OD- + OT- = FeOH[18O]DODOT- + 4 OH-
+Fe(OH)4- + OH- + [18O]D- + OD- + [18O]H- = FeOH[18O]DOD[18O]H- + 4 OH-
+Fe(OH)4- + OH- + [18O]D- + OT- + OH- = FeOH[18O]DOTOH- + 4 OH-
+Fe(OH)4- + OH- + [18O]D- + OT- + OD- = FeOH[18O]DOTOD- + 4 OH-
+Fe(OH)4- + OH- + [18O]D- + OT- + [18O]H- = FeOH[18O]DOT[18O]H- + 4 OH-
+Fe(OH)4- + OH- + [18O]D- + [18O]H- + OH- = FeOH[18O]D[18O]HOH- + 4 OH-
+Fe(OH)4- + OH- + [18O]D- + [18O]H- + OD- = FeOH[18O]D[18O]HOD- + 4 OH-
+Fe(OH)4- + OH- + [18O]D- + [18O]H- + OT- = FeOH[18O]D[18O]HOT- + 4 OH-
+Fe(OH)4- + OH- + [18O]D- + [18O]D- + OH- = FeOH[18O]D[18O]DOH- + 4 OH-
+Fe(OH)4- + OH- + [18O]D- + [18O]T- + OH- = FeOH[18O]D[18O]TOH- + 4 OH-
+Fe(OH)4- + OH- + [18O]T- + OH- + OH- = FeOH[18O]TOHOH- + 4 OH-
+Fe(OH)4- + OH- + [18O]T- + OH- + OD- = FeOH[18O]TOHOD- + 4 OH-
+Fe(OH)4- + OH- + [18O]T- + OH- + [18O]H- = FeOH[18O]TOH[18O]H- + 4 OH-
+Fe(OH)4- + OH- + [18O]T- + OH- + [18O]D- = FeOH[18O]TOH[18O]D- + 4 OH-
+Fe(OH)4- + OH- + [18O]T- + OD- + OH- = FeOH[18O]TODOH- + 4 OH-
+Fe(OH)4- + OH- + [18O]T- + OD- + OD- = FeOH[18O]TODOD- + 4 OH-
+Fe(OH)4- + OH- + [18O]T- + OD- + [18O]H- = FeOH[18O]TOD[18O]H- + 4 OH-
+Fe(OH)4- + OH- + [18O]T- + [18O]H- + OH- = FeOH[18O]T[18O]HOH- + 4 OH-
+Fe(OH)4- + OH- + [18O]T- + [18O]H- + OD- = FeOH[18O]T[18O]HOD- + 4 OH-
+Fe(OH)4- + OH- + [18O]T- + [18O]D- + OH- = FeOH[18O]T[18O]DOH- + 4 OH-
+Fe(OH)4- + OD- + OH- + OH- + OH- = FeODOHOHOH- + 4 OH-
+Fe(OH)4- + OD- + OH- + OH- + OD- = FeODOHOHOD- + 4 OH-
+Fe(OH)4- + OD- + OH- + OH- + OT- = FeODOHOHOT- + 4 OH-
+Fe(OH)4- + OD- + OH- + OH- + [18O]H- = FeODOHOH[18O]H- + 4 OH-
+Fe(OH)4- + OD- + OH- + OH- + [18O]D- = FeODOHOH[18O]D- + 4 OH-
+Fe(OH)4- + OD- + OH- + OH- + [18O]T- = FeODOHOH[18O]T- + 4 OH-
+Fe(OH)4- + OD- + OH- + OD- + OH- = FeODOHODOH- + 4 OH-
+Fe(OH)4- + OD- + OH- + OD- + OT- = FeODOHODOT- + 4 OH-
+Fe(OH)4- + OD- + OH- + OD- + [18O]H- = FeODOHOD[18O]H- + 4 OH-
+Fe(OH)4- + OD- + OH- + OD- + [18O]T- = FeODOHOD[18O]T- + 4 OH-
+Fe(OH)4- + OD- + OH- + OT- + OH- = FeODOHOTOH- + 4 OH-
+Fe(OH)4- + OD- + OH- + OT- + OD- = FeODOHOTOD- + 4 OH-
+Fe(OH)4- + OD- + OH- + OT- + [18O]H- = FeODOHOT[18O]H- + 4 OH-
+Fe(OH)4- + OD- + OH- + OT- + [18O]D- = FeODOHOT[18O]D- + 4 OH-
+Fe(OH)4- + OD- + OH- + [18O]H- + OH- = FeODOH[18O]HOH- + 4 OH-
+Fe(OH)4- + OD- + OH- + [18O]H- + OD- = FeODOH[18O]HOD- + 4 OH-
+Fe(OH)4- + OD- + OH- + [18O]H- + OT- = FeODOH[18O]HOT- + 4 OH-
+Fe(OH)4- + OD- + OH- + [18O]H- + [18O]H- = FeODOH[18O]H[18O]H- + 4 OH-
+Fe(OH)4- + OD- + OH- + [18O]H- + [18O]D- = FeODOH[18O]H[18O]D- + 4 OH-
+Fe(OH)4- + OD- + OH- + [18O]H- + [18O]T- = FeODOH[18O]H[18O]T- + 4 OH-
+Fe(OH)4- + OD- + OH- + [18O]D- + OH- = FeODOH[18O]DOH- + 4 OH-
+Fe(OH)4- + OD- + OH- + [18O]D- + OT- = FeODOH[18O]DOT- + 4 OH-
+Fe(OH)4- + OD- + OH- + [18O]D- + [18O]H- = FeODOH[18O]D[18O]H- + 4 OH-
+Fe(OH)4- + OD- + OH- + [18O]T- + OH- = FeODOH[18O]TOH- + 4 OH-
+Fe(OH)4- + OD- + OH- + [18O]T- + OD- = FeODOH[18O]TOD- + 4 OH-
+Fe(OH)4- + OD- + OH- + [18O]T- + [18O]H- = FeODOH[18O]T[18O]H- + 4 OH-
+Fe(OH)4- + OD- + OD- + OH- + OH- = FeODODOHOH- + 4 OH-
+Fe(OH)4- + OD- + OD- + OH- + OT- = FeODODOHOT- + 4 OH-
+Fe(OH)4- + OD- + OD- + OH- + [18O]H- = FeODODOH[18O]H- + 4 OH-
+Fe(OH)4- + OD- + OD- + OH- + [18O]T- = FeODODOH[18O]T- + 4 OH-
+Fe(OH)4- + OD- + OD- + OT- + OH- = FeODODOTOH- + 4 OH-
+Fe(OH)4- + OD- + OD- + OT- + [18O]H- = FeODODOT[18O]H- + 4 OH-
+Fe(OH)4- + OD- + OD- + [18O]H- + OH- = FeODOD[18O]HOH- + 4 OH-
+Fe(OH)4- + OD- + OD- + [18O]H- + OT- = FeODOD[18O]HOT- + 4 OH-
+Fe(OH)4- + OD- + OD- + [18O]H- + [18O]H- = FeODOD[18O]H[18O]H- + 4 OH-
+Fe(OH)4- + OD- + OD- + [18O]T- + OH- = FeODOD[18O]TOH- + 4 OH-
+Fe(OH)4- + OD- + OT- + OH- + OH- = FeODOTOHOH- + 4 OH-
+Fe(OH)4- + OD- + OT- + OH- + OD- = FeODOTOHOD- + 4 OH-
+Fe(OH)4- + OD- + OT- + OH- + [18O]H- = FeODOTOH[18O]H- + 4 OH-
+Fe(OH)4- + OD- + OT- + OH- + [18O]D- = FeODOTOH[18O]D- + 4 OH-
+Fe(OH)4- + OD- + OT- + OD- + OH- = FeODOTODOH- + 4 OH-
+Fe(OH)4- + OD- + OT- + OD- + [18O]H- = FeODOTOD[18O]H- + 4 OH-
+Fe(OH)4- + OD- + OT- + [18O]H- + OH- = FeODOT[18O]HOH- + 4 OH-
+Fe(OH)4- + OD- + OT- + [18O]H- + OD- = FeODOT[18O]HOD- + 4 OH-
+Fe(OH)4- + OD- + OT- + [18O]H- + [18O]H- = FeODOT[18O]H[18O]H- + 4 OH-
+Fe(OH)4- + OD- + OT- + [18O]D- + OH- = FeODOT[18O]DOH- + 4 OH-
+Fe(OH)4- + OD- + [18O]H- + OH- + OH- = FeOD[18O]HOHOH- + 4 OH-
+Fe(OH)4- + OD- + [18O]H- + OH- + OD- = FeOD[18O]HOHOD- + 4 OH-
+Fe(OH)4- + OD- + [18O]H- + OH- + OT- = FeOD[18O]HOHOT- + 4 OH-
+Fe(OH)4- + OD- + [18O]H- + OH- + [18O]H- = FeOD[18O]HOH[18O]H- + 4 OH-
+Fe(OH)4- + OD- + [18O]H- + OH- + [18O]D- = FeOD[18O]HOH[18O]D- + 4 OH-
+Fe(OH)4- + OD- + [18O]H- + OH- + [18O]T- = FeOD[18O]HOH[18O]T- + 4 OH-
+Fe(OH)4- + OD- + [18O]H- + OD- + OH- = FeOD[18O]HODOH- + 4 OH-
+Fe(OH)4- + OD- + [18O]H- + OD- + OT- = FeOD[18O]HODOT- + 4 OH-
+Fe(OH)4- + OD- + [18O]H- + OD- + [18O]H- = FeOD[18O]HOD[18O]H- + 4 OH-
+Fe(OH)4- + OD- + [18O]H- + OT- + OH- = FeOD[18O]HOTOH- + 4 OH-
+Fe(OH)4- + OD- + [18O]H- + OT- + OD- = FeOD[18O]HOTOD- + 4 OH-
+Fe(OH)4- + OD- + [18O]H- + OT- + [18O]H- = FeOD[18O]HOT[18O]H- + 4 OH-
+Fe(OH)4- + OD- + [18O]H- + [18O]H- + OH- = FeOD[18O]H[18O]HOH- + 4 OH-
+Fe(OH)4- + OD- + [18O]H- + [18O]H- + OD- = FeOD[18O]H[18O]HOD- + 4 OH-
+Fe(OH)4- + OD- + [18O]H- + [18O]H- + OT- = FeOD[18O]H[18O]HOT- + 4 OH-
+Fe(OH)4- + OD- + [18O]H- + [18O]D- + OH- = FeOD[18O]H[18O]DOH- + 4 OH-
+Fe(OH)4- + OD- + [18O]H- + [18O]T- + OH- = FeOD[18O]H[18O]TOH- + 4 OH-
+Fe(OH)4- + OD- + [18O]D- + OH- + OH- = FeOD[18O]DOHOH- + 4 OH-
+Fe(OH)4- + OD- + [18O]D- + OH- + OT- = FeOD[18O]DOHOT- + 4 OH-
+Fe(OH)4- + OD- + [18O]D- + OH- + [18O]H- = FeOD[18O]DOH[18O]H- + 4 OH-
+Fe(OH)4- + OD- + [18O]D- + OT- + OH- = FeOD[18O]DOTOH- + 4 OH-
+Fe(OH)4- + OD- + [18O]D- + [18O]H- + OH- = FeOD[18O]D[18O]HOH- + 4 OH-
+Fe(OH)4- + OD- + [18O]T- + OH- + OH- = FeOD[18O]TOHOH- + 4 OH-
+Fe(OH)4- + OD- + [18O]T- + OH- + OD- = FeOD[18O]TOHOD- + 4 OH-
+Fe(OH)4- + OD- + [18O]T- + OH- + [18O]H- = FeOD[18O]TOH[18O]H- + 4 OH-
+Fe(OH)4- + OD- + [18O]T- + OD- + OH- = FeOD[18O]TODOH- + 4 OH-
+Fe(OH)4- + OD- + [18O]T- + [18O]H- + OH- = FeOD[18O]T[18O]HOH- + 4 OH-
+Fe(OH)4- + OT- + OH- + OH- + OH- = FeOTOHOHOH- + 4 OH-
+Fe(OH)4- + OT- + OH- + OH- + OD- = FeOTOHOHOD- + 4 OH-
+Fe(OH)4- + OT- + OH- + OH- + [18O]H- = FeOTOHOH[18O]H- + 4 OH-
+Fe(OH)4- + OT- + OH- + OH- + [18O]D- = FeOTOHOH[18O]D- + 4 OH-
+Fe(OH)4- + OT- + OH- + OD- + OH- = FeOTOHODOH- + 4 OH-
+Fe(OH)4- + OT- + OH- + OD- + OD- = FeOTOHODOD- + 4 OH-
+Fe(OH)4- + OT- + OH- + OD- + [18O]H- = FeOTOHOD[18O]H- + 4 OH-
+Fe(OH)4- + OT- + OH- + OD- + [18O]D- = FeOTOHOD[18O]D- + 4 OH-
+Fe(OH)4- + OT- + OH- + [18O]H- + OH- = FeOTOH[18O]HOH- + 4 OH-
+Fe(OH)4- + OT- + OH- + [18O]H- + OD- = FeOTOH[18O]HOD- + 4 OH-
+Fe(OH)4- + OT- + OH- + [18O]H- + [18O]H- = FeOTOH[18O]H[18O]H- + 4 OH-
+Fe(OH)4- + OT- + OH- + [18O]H- + [18O]D- = FeOTOH[18O]H[18O]D- + 4 OH-
+Fe(OH)4- + OT- + OH- + [18O]D- + OH- = FeOTOH[18O]DOH- + 4 OH-
+Fe(OH)4- + OT- + OH- + [18O]D- + OD- = FeOTOH[18O]DOD- + 4 OH-
+Fe(OH)4- + OT- + OH- + [18O]D- + [18O]H- = FeOTOH[18O]D[18O]H- + 4 OH-
+Fe(OH)4- + OT- + OD- + OH- + OH- = FeOTODOHOH- + 4 OH-
+Fe(OH)4- + OT- + OD- + OH- + OD- = FeOTODOHOD- + 4 OH-
+Fe(OH)4- + OT- + OD- + OH- + [18O]H- = FeOTODOH[18O]H- + 4 OH-
+Fe(OH)4- + OT- + OD- + OH- + [18O]D- = FeOTODOH[18O]D- + 4 OH-
+Fe(OH)4- + OT- + OD- + OD- + OH- = FeOTODODOH- + 4 OH-
+Fe(OH)4- + OT- + OD- + OD- + [18O]H- = FeOTODOD[18O]H- + 4 OH-
+Fe(OH)4- + OT- + OD- + [18O]H- + OH- = FeOTOD[18O]HOH- + 4 OH-
+Fe(OH)4- + OT- + OD- + [18O]H- + OD- = FeOTOD[18O]HOD- + 4 OH-
+Fe(OH)4- + OT- + OD- + [18O]H- + [18O]H- = FeOTOD[18O]H[18O]H- + 4 OH-
+Fe(OH)4- + OT- + OD- + [18O]D- + OH- = FeOTOD[18O]DOH- + 4 OH-
+Fe(OH)4- + OT- + [18O]H- + OH- + OH- = FeOT[18O]HOHOH- + 4 OH-
+Fe(OH)4- + OT- + [18O]H- + OH- + OD- = FeOT[18O]HOHOD- + 4 OH-
+Fe(OH)4- + OT- + [18O]H- + OH- + [18O]H- = FeOT[18O]HOH[18O]H- + 4 OH-
+Fe(OH)4- + OT- + [18O]H- + OH- + [18O]D- = FeOT[18O]HOH[18O]D- + 4 OH-
+Fe(OH)4- + OT- + [18O]H- + OD- + OH- = FeOT[18O]HODOH- + 4 OH-
+Fe(OH)4- + OT- + [18O]H- + OD- + OD- = FeOT[18O]HODOD- + 4 OH-
+Fe(OH)4- + OT- + [18O]H- + OD- + [18O]H- = FeOT[18O]HOD[18O]H- + 4 OH-
+Fe(OH)4- + OT- + [18O]H- + [18O]H- + OH- = FeOT[18O]H[18O]HOH- + 4 OH-
+Fe(OH)4- + OT- + [18O]H- + [18O]H- + OD- = FeOT[18O]H[18O]HOD- + 4 OH-
+Fe(OH)4- + OT- + [18O]H- + [18O]D- + OH- = FeOT[18O]H[18O]DOH- + 4 OH-
+Fe(OH)4- + OT- + [18O]D- + OH- + OH- = FeOT[18O]DOHOH- + 4 OH-
+Fe(OH)4- + OT- + [18O]D- + OH- + OD- = FeOT[18O]DOHOD- + 4 OH-
+Fe(OH)4- + OT- + [18O]D- + OH- + [18O]H- = FeOT[18O]DOH[18O]H- + 4 OH-
+Fe(OH)4- + OT- + [18O]D- + OD- + OH- = FeOT[18O]DODOH- + 4 OH-
+Fe(OH)4- + OT- + [18O]D- + [18O]H- + OH- = FeOT[18O]D[18O]HOH- + 4 OH-
+Fe(OH)4- + [18O]H- + OH- + OH- + OH- = Fe[18O]HOHOHOH- + 4 OH-
+Fe(OH)4- + [18O]H- + OH- + OH- + OD- = Fe[18O]HOHOHOD- + 4 OH-
+Fe(OH)4- + [18O]H- + OH- + OH- + OT- = Fe[18O]HOHOHOT- + 4 OH-
+Fe(OH)4- + [18O]H- + OH- + OH- + [18O]H- = Fe[18O]HOHOH[18O]H- + 4 OH-
+Fe(OH)4- + [18O]H- + OH- + OH- + [18O]D- = Fe[18O]HOHOH[18O]D- + 4 OH-
+Fe(OH)4- + [18O]H- + OH- + OH- + [18O]T- = Fe[18O]HOHOH[18O]T- + 4 OH-
+Fe(OH)4- + [18O]H- + OH- + OD- + OH- = Fe[18O]HOHODOH- + 4 OH-
+Fe(OH)4- + [18O]H- + OH- + OD- + OD- = Fe[18O]HOHODOD- + 4 OH-
+Fe(OH)4- + [18O]H- + OH- + OD- + OT- = Fe[18O]HOHODOT- + 4 OH-
+Fe(OH)4- + [18O]H- + OH- + OD- + [18O]H- = Fe[18O]HOHOD[18O]H- + 4 OH-
+Fe(OH)4- + [18O]H- + OH- + OD- + [18O]D- = Fe[18O]HOHOD[18O]D- + 4 OH-
+Fe(OH)4- + [18O]H- + OH- + OD- + [18O]T- = Fe[18O]HOHOD[18O]T- + 4 OH-
+Fe(OH)4- + [18O]H- + OH- + OT- + OH- = Fe[18O]HOHOTOH- + 4 OH-
+Fe(OH)4- + [18O]H- + OH- + OT- + OD- = Fe[18O]HOHOTOD- + 4 OH-
+Fe(OH)4- + [18O]H- + OH- + OT- + [18O]H- = Fe[18O]HOHOT[18O]H- + 4 OH-
+Fe(OH)4- + [18O]H- + OH- + OT- + [18O]D- = Fe[18O]HOHOT[18O]D- + 4 OH-
+Fe(OH)4- + [18O]H- + OH- + [18O]H- + OH- = Fe[18O]HOH[18O]HOH- + 4 OH-
+Fe(OH)4- + [18O]H- + OH- + [18O]H- + OD- = Fe[18O]HOH[18O]HOD- + 4 OH-
+Fe(OH)4- + [18O]H- + OH- + [18O]H- + OT- = Fe[18O]HOH[18O]HOT- + 4 OH-
+Fe(OH)4- + [18O]H- + OH- + [18O]D- + OH- = Fe[18O]HOH[18O]DOH- + 4 OH-
+Fe(OH)4- + [18O]H- + OH- + [18O]D- + OD- = Fe[18O]HOH[18O]DOD- + 4 OH-
+Fe(OH)4- + [18O]H- + OH- + [18O]D- + OT- = Fe[18O]HOH[18O]DOT- + 4 OH-
+Fe(OH)4- + [18O]H- + OH- + [18O]T- + OH- = Fe[18O]HOH[18O]TOH- + 4 OH-
+Fe(OH)4- + [18O]H- + OH- + [18O]T- + OD- = Fe[18O]HOH[18O]TOD- + 4 OH-
+Fe(OH)4- + [18O]H- + OD- + OH- + OH- = Fe[18O]HODOHOH- + 4 OH-
+Fe(OH)4- + [18O]H- + OD- + OH- + OD- = Fe[18O]HODOHOD- + 4 OH-
+Fe(OH)4- + [18O]H- + OD- + OH- + OT- = Fe[18O]HODOHOT- + 4 OH-
+Fe(OH)4- + [18O]H- + OD- + OH- + [18O]H- = Fe[18O]HODOH[18O]H- + 4 OH-
+Fe(OH)4- + [18O]H- + OD- + OH- + [18O]D- = Fe[18O]HODOH[18O]D- + 4 OH-
+Fe(OH)4- + [18O]H- + OD- + OH- + [18O]T- = Fe[18O]HODOH[18O]T- + 4 OH-
+Fe(OH)4- + [18O]H- + OD- + OD- + OH- = Fe[18O]HODODOH- + 4 OH-
+Fe(OH)4- + [18O]H- + OD- + OD- + OT- = Fe[18O]HODODOT- + 4 OH-
+Fe(OH)4- + [18O]H- + OD- + OD- + [18O]H- = Fe[18O]HODOD[18O]H- + 4 OH-
+Fe(OH)4- + [18O]H- + OD- + OT- + OH- = Fe[18O]HODOTOH- + 4 OH-
+Fe(OH)4- + [18O]H- + OD- + OT- + OD- = Fe[18O]HODOTOD- + 4 OH-
+Fe(OH)4- + [18O]H- + OD- + OT- + [18O]H- = Fe[18O]HODOT[18O]H- + 4 OH-
+Fe(OH)4- + [18O]H- + OD- + [18O]H- + OH- = Fe[18O]HOD[18O]HOH- + 4 OH-
+Fe(OH)4- + [18O]H- + OD- + [18O]H- + OD- = Fe[18O]HOD[18O]HOD- + 4 OH-
+Fe(OH)4- + [18O]H- + OD- + [18O]H- + OT- = Fe[18O]HOD[18O]HOT- + 4 OH-
+Fe(OH)4- + [18O]H- + OD- + [18O]D- + OH- = Fe[18O]HOD[18O]DOH- + 4 OH-
+Fe(OH)4- + [18O]H- + OD- + [18O]T- + OH- = Fe[18O]HOD[18O]TOH- + 4 OH-
+Fe(OH)4- + [18O]H- + OT- + OH- + OH- = Fe[18O]HOTOHOH- + 4 OH-
+Fe(OH)4- + [18O]H- + OT- + OH- + OD- = Fe[18O]HOTOHOD- + 4 OH-
+Fe(OH)4- + [18O]H- + OT- + OH- + [18O]H- = Fe[18O]HOTOH[18O]H- + 4 OH-
+Fe(OH)4- + [18O]H- + OT- + OH- + [18O]D- = Fe[18O]HOTOH[18O]D- + 4 OH-
+Fe(OH)4- + [18O]H- + OT- + OD- + OH- = Fe[18O]HOTODOH- + 4 OH-
+Fe(OH)4- + [18O]H- + OT- + OD- + OD- = Fe[18O]HOTODOD- + 4 OH-
+Fe(OH)4- + [18O]H- + OT- + OD- + [18O]H- = Fe[18O]HOTOD[18O]H- + 4 OH-
+Fe(OH)4- + [18O]H- + OT- + [18O]H- + OH- = Fe[18O]HOT[18O]HOH- + 4 OH-
+Fe(OH)4- + [18O]H- + OT- + [18O]H- + OD- = Fe[18O]HOT[18O]HOD- + 4 OH-
+Fe(OH)4- + [18O]H- + OT- + [18O]D- + OH- = Fe[18O]HOT[18O]DOH- + 4 OH-
+Fe(OH)4- + [18O]H- + [18O]H- + OH- + OH- = Fe[18O]H[18O]HOHOH- + 4 OH-
+Fe(OH)4- + [18O]H- + [18O]H- + OH- + OD- = Fe[18O]H[18O]HOHOD- + 4 OH-
+Fe(OH)4- + [18O]H- + [18O]H- + OH- + OT- = Fe[18O]H[18O]HOHOT- + 4 OH-
+Fe(OH)4- + [18O]H- + [18O]H- + OD- + OH- = Fe[18O]H[18O]HODOH- + 4 OH-
+Fe(OH)4- + [18O]H- + [18O]H- + OD- + OD- = Fe[18O]H[18O]HODOD- + 4 OH-
+Fe(OH)4- + [18O]H- + [18O]H- + OD- + OT- = Fe[18O]H[18O]HODOT- + 4 OH-
+Fe(OH)4- + [18O]H- + [18O]H- + OT- + OH- = Fe[18O]H[18O]HOTOH- + 4 OH-
+Fe(OH)4- + [18O]H- + [18O]H- + OT- + OD- = Fe[18O]H[18O]HOTOD- + 4 OH-
+Fe(OH)4- + [18O]H- + [18O]D- + OH- + OH- = Fe[18O]H[18O]DOHOH- + 4 OH-
+Fe(OH)4- + [18O]H- + [18O]D- + OH- + OD- = Fe[18O]H[18O]DOHOD- + 4 OH-
+Fe(OH)4- + [18O]H- + [18O]D- + OH- + OT- = Fe[18O]H[18O]DOHOT- + 4 OH-
+Fe(OH)4- + [18O]H- + [18O]D- + OD- + OH- = Fe[18O]H[18O]DODOH- + 4 OH-
+Fe(OH)4- + [18O]H- + [18O]D- + OT- + OH- = Fe[18O]H[18O]DOTOH- + 4 OH-
+Fe(OH)4- + [18O]H- + [18O]T- + OH- + OH- = Fe[18O]H[18O]TOHOH- + 4 OH-
+Fe(OH)4- + [18O]H- + [18O]T- + OH- + OD- = Fe[18O]H[18O]TOHOD- + 4 OH-
+Fe(OH)4- + [18O]H- + [18O]T- + OD- + OH- = Fe[18O]H[18O]TODOH- + 4 OH-
+Fe(OH)4- + [18O]D- + OH- + OH- + OH- = Fe[18O]DOHOHOH- + 4 OH-
+Fe(OH)4- + [18O]D- + OH- + OH- + OD- = Fe[18O]DOHOHOD- + 4 OH-
+Fe(OH)4- + [18O]D- + OH- + OH- + OT- = Fe[18O]DOHOHOT- + 4 OH-
+Fe(OH)4- + [18O]D- + OH- + OH- + [18O]H- = Fe[18O]DOHOH[18O]H- + 4 OH-
+Fe(OH)4- + [18O]D- + OH- + OH- + [18O]D- = Fe[18O]DOHOH[18O]D- + 4 OH-
+Fe(OH)4- + [18O]D- + OH- + OH- + [18O]T- = Fe[18O]DOHOH[18O]T- + 4 OH-
+Fe(OH)4- + [18O]D- + OH- + OD- + OH- = Fe[18O]DOHODOH- + 4 OH-
+Fe(OH)4- + [18O]D- + OH- + OD- + OT- = Fe[18O]DOHODOT- + 4 OH-
+Fe(OH)4- + [18O]D- + OH- + OD- + [18O]H- = Fe[18O]DOHOD[18O]H- + 4 OH-
+Fe(OH)4- + [18O]D- + OH- + OT- + OH- = Fe[18O]DOHOTOH- + 4 OH-
+Fe(OH)4- + [18O]D- + OH- + OT- + OD- = Fe[18O]DOHOTOD- + 4 OH-
+Fe(OH)4- + [18O]D- + OH- + OT- + [18O]H- = Fe[18O]DOHOT[18O]H- + 4 OH-
+Fe(OH)4- + [18O]D- + OH- + [18O]H- + OH- = Fe[18O]DOH[18O]HOH- + 4 OH-
+Fe(OH)4- + [18O]D- + OH- + [18O]H- + OD- = Fe[18O]DOH[18O]HOD- + 4 OH-
+Fe(OH)4- + [18O]D- + OH- + [18O]H- + OT- = Fe[18O]DOH[18O]HOT- + 4 OH-
+Fe(OH)4- + [18O]D- + OH- + [18O]D- + OH- = Fe[18O]DOH[18O]DOH- + 4 OH-
+Fe(OH)4- + [18O]D- + OH- + [18O]T- + OH- = Fe[18O]DOH[18O]TOH- + 4 OH-
+Fe(OH)4- + [18O]D- + OD- + OH- + OH- = Fe[18O]DODOHOH- + 4 OH-
+Fe(OH)4- + [18O]D- + OD- + OH- + OT- = Fe[18O]DODOHOT- + 4 OH-
+Fe(OH)4- + [18O]D- + OD- + OH- + [18O]H- = Fe[18O]DODOH[18O]H- + 4 OH-
+Fe(OH)4- + [18O]D- + OD- + OT- + OH- = Fe[18O]DODOTOH- + 4 OH-
+Fe(OH)4- + [18O]D- + OD- + [18O]H- + OH- = Fe[18O]DOD[18O]HOH- + 4 OH-
+Fe(OH)4- + [18O]D- + OT- + OH- + OH- = Fe[18O]DOTOHOH- + 4 OH-
+Fe(OH)4- + [18O]D- + OT- + OH- + OD- = Fe[18O]DOTOHOD- + 4 OH-
+Fe(OH)4- + [18O]D- + OT- + OH- + [18O]H- = Fe[18O]DOTOH[18O]H- + 4 OH-
+Fe(OH)4- + [18O]D- + OT- + OD- + OH- = Fe[18O]DOTODOH- + 4 OH-
+Fe(OH)4- + [18O]D- + OT- + [18O]H- + OH- = Fe[18O]DOT[18O]HOH- + 4 OH-
+Fe(OH)4- + [18O]D- + [18O]H- + OH- + OH- = Fe[18O]D[18O]HOHOH- + 4 OH-
+Fe(OH)4- + [18O]D- + [18O]H- + OH- + OD- = Fe[18O]D[18O]HOHOD- + 4 OH-
+Fe(OH)4- + [18O]D- + [18O]H- + OH- + OT- = Fe[18O]D[18O]HOHOT- + 4 OH-
+Fe(OH)4- + [18O]D- + [18O]H- + OD- + OH- = Fe[18O]D[18O]HODOH- + 4 OH-
+Fe(OH)4- + [18O]D- + [18O]H- + OT- + OH- = Fe[18O]D[18O]HOTOH- + 4 OH-
+Fe(OH)4- + [18O]D- + [18O]D- + OH- + OH- = Fe[18O]D[18O]DOHOH- + 4 OH-
+Fe(OH)4- + [18O]D- + [18O]T- + OH- + OH- = Fe[18O]D[18O]TOHOH- + 4 OH-
+Fe(OH)4- + [18O]T- + OH- + OH- + OH- = Fe[18O]TOHOHOH- + 4 OH-
+Fe(OH)4- + [18O]T- + OH- + OH- + OD- = Fe[18O]TOHOHOD- + 4 OH-
+Fe(OH)4- + [18O]T- + OH- + OH- + [18O]H- = Fe[18O]TOHOH[18O]H- + 4 OH-
+Fe(OH)4- + [18O]T- + OH- + OH- + [18O]D- = Fe[18O]TOHOH[18O]D- + 4 OH-
+Fe(OH)4- + [18O]T- + OH- + OD- + OH- = Fe[18O]TOHODOH- + 4 OH-
+Fe(OH)4- + [18O]T- + OH- + OD- + OD- = Fe[18O]TOHODOD- + 4 OH-
+Fe(OH)4- + [18O]T- + OH- + OD- + [18O]H- = Fe[18O]TOHOD[18O]H- + 4 OH-
+Fe(OH)4- + [18O]T- + OH- + [18O]H- + OH- = Fe[18O]TOH[18O]HOH- + 4 OH-
+Fe(OH)4- + [18O]T- + OH- + [18O]H- + OD- = Fe[18O]TOH[18O]HOD- + 4 OH-
+Fe(OH)4- + [18O]T- + OH- + [18O]D- + OH- = Fe[18O]TOH[18O]DOH- + 4 OH-
+Fe(OH)4- + [18O]T- + OD- + OH- + OH- = Fe[18O]TODOHOH- + 4 OH-
+Fe(OH)4- + [18O]T- + OD- + OH- + OD- = Fe[18O]TODOHOD- + 4 OH-
+Fe(OH)4- + [18O]T- + OD- + OH- + [18O]H- = Fe[18O]TODOH[18O]H- + 4 OH-
+Fe(OH)4- + [18O]T- + OD- + OD- + OH- = Fe[18O]TODODOH- + 4 OH-
+Fe(OH)4- + [18O]T- + OD- + [18O]H- + OH- = Fe[18O]TOD[18O]HOH- + 4 OH-
+Fe(OH)4- + [18O]T- + [18O]H- + OH- + OH- = Fe[18O]T[18O]HOHOH- + 4 OH-
+Fe(OH)4- + [18O]T- + [18O]H- + OH- + OD- = Fe[18O]T[18O]HOHOD- + 4 OH-
+Fe(OH)4- + [18O]T- + [18O]H- + OD- + OH- = Fe[18O]T[18O]HODOH- + 4 OH-
+Fe(OH)4- + [18O]T- + [18O]D- + OH- + OH- = Fe[18O]T[18O]DOHOH- + 4 OH-
 #
 # Added Fe2(OH)2+4 reactions 16Dec09
 # Revised 17Dec09, limited the number of species
 #
-Fe2(OH)2+4 + OH- + OD- = Fe2OHOD+4 + 2OH-
-Fe2(OH)2+4 + OH- + OT- = Fe2OHOT+4 + 2OH-
-Fe2(OH)2+4 + OH- + [18O]H- = Fe2OH[18O]H+4 + 2OH-
-Fe2(OH)2+4 + OH- + [18O]D- = Fe2OH[18O]D+4 + 2OH-
-Fe2(OH)2+4 + OH- + [18O]T- = Fe2OH[18O]T+4 + 2OH-
-Fe2(OH)2+4 + OD- + OH- = Fe2ODOH+4 + 2OH-
-Fe2(OH)2+4 + OD- + OD- = Fe2ODOD+4 + 2OH-
-Fe2(OH)2+4 + OD- + OT- = Fe2ODOT+4 + 2OH-
-Fe2(OH)2+4 + OD- + [18O]H- = Fe2OD[18O]H+4 + 2OH-
-Fe2(OH)2+4 + OD- + [18O]D- = Fe2OD[18O]D+4 + 2OH-
-Fe2(OH)2+4 + OD- + [18O]T- = Fe2OD[18O]T+4 + 2OH-
-Fe2(OH)2+4 + OT- + OH- = Fe2OTOH+4 + 2OH-
-Fe2(OH)2+4 + OT- + OD- = Fe2OTOD+4 + 2OH-
-Fe2(OH)2+4 + OT- + [18O]H- = Fe2OT[18O]H+4 + 2OH-
-Fe2(OH)2+4 + OT- + [18O]D- = Fe2OT[18O]D+4 + 2OH-
-Fe2(OH)2+4 + [18O]H- + OH- = Fe2[18O]HOH+4 + 2OH-
-Fe2(OH)2+4 + [18O]H- + OD- = Fe2[18O]HOD+4 + 2OH-
-Fe2(OH)2+4 + [18O]H- + OT- = Fe2[18O]HOT+4 + 2OH-
-Fe2(OH)2+4 + [18O]H- + [18O]H- = Fe2[18O]H[18O]H+4 + 2OH-
-Fe2(OH)2+4 + [18O]H- + [18O]D- = Fe2[18O]H[18O]D+4 + 2OH-
-Fe2(OH)2+4 + [18O]H- + [18O]T- = Fe2[18O]H[18O]T+4 + 2OH-
-Fe2(OH)2+4 + [18O]D- + OH- = Fe2[18O]DOH+4 + 2OH-
-Fe2(OH)2+4 + [18O]D- + OD- = Fe2[18O]DOD+4 + 2OH-
-Fe2(OH)2+4 + [18O]D- + OT- = Fe2[18O]DOT+4 + 2OH-
-Fe2(OH)2+4 + [18O]D- + [18O]H- = Fe2[18O]D[18O]H+4 + 2OH-
-Fe2(OH)2+4 + [18O]D- + [18O]D- = Fe2[18O]D[18O]D+4 + 2OH-
-Fe2(OH)2+4 + [18O]D- + [18O]T- = Fe2[18O]D[18O]T+4 + 2OH-
-Fe2(OH)2+4 + [18O]T- + OH- = Fe2[18O]TOH+4 + 2OH-
-Fe2(OH)2+4 + [18O]T- + OD- = Fe2[18O]TOD+4 + 2OH-
-Fe2(OH)2+4 + [18O]T- + [18O]H- = Fe2[18O]T[18O]H+4 + 2OH-
-Fe2(OH)2+4 + [18O]T- + [18O]D- = Fe2[18O]T[18O]D+4 + 2OH-
+Fe2(OH)2+4 + OH- + OD- = Fe2OHOD+4 + 2 OH-
+Fe2(OH)2+4 + OH- + OT- = Fe2OHOT+4 + 2 OH-
+Fe2(OH)2+4 + OH- + [18O]H- = Fe2OH[18O]H+4 + 2 OH-
+Fe2(OH)2+4 + OH- + [18O]D- = Fe2OH[18O]D+4 + 2 OH-
+Fe2(OH)2+4 + OH- + [18O]T- = Fe2OH[18O]T+4 + 2 OH-
+Fe2(OH)2+4 + OD- + OH- = Fe2ODOH+4 + 2 OH-
+Fe2(OH)2+4 + OD- + OD- = Fe2ODOD+4 + 2 OH-
+Fe2(OH)2+4 + OD- + OT- = Fe2ODOT+4 + 2 OH-
+Fe2(OH)2+4 + OD- + [18O]H- = Fe2OD[18O]H+4 + 2 OH-
+Fe2(OH)2+4 + OD- + [18O]D- = Fe2OD[18O]D+4 + 2 OH-
+Fe2(OH)2+4 + OD- + [18O]T- = Fe2OD[18O]T+4 + 2 OH-
+Fe2(OH)2+4 + OT- + OH- = Fe2OTOH+4 + 2 OH-
+Fe2(OH)2+4 + OT- + OD- = Fe2OTOD+4 + 2 OH-
+Fe2(OH)2+4 + OT- + [18O]H- = Fe2OT[18O]H+4 + 2 OH-
+Fe2(OH)2+4 + OT- + [18O]D- = Fe2OT[18O]D+4 + 2 OH-
+Fe2(OH)2+4 + [18O]H- + OH- = Fe2[18O]HOH+4 + 2 OH-
+Fe2(OH)2+4 + [18O]H- + OD- = Fe2[18O]HOD+4 + 2 OH-
+Fe2(OH)2+4 + [18O]H- + OT- = Fe2[18O]HOT+4 + 2 OH-
+Fe2(OH)2+4 + [18O]H- + [18O]H- = Fe2[18O]H[18O]H+4 + 2 OH-
+Fe2(OH)2+4 + [18O]H- + [18O]D- = Fe2[18O]H[18O]D+4 + 2 OH-
+Fe2(OH)2+4 + [18O]H- + [18O]T- = Fe2[18O]H[18O]T+4 + 2 OH-
+Fe2(OH)2+4 + [18O]D- + OH- = Fe2[18O]DOH+4 + 2 OH-
+Fe2(OH)2+4 + [18O]D- + OD- = Fe2[18O]DOD+4 + 2 OH-
+Fe2(OH)2+4 + [18O]D- + OT- = Fe2[18O]DOT+4 + 2 OH-
+Fe2(OH)2+4 + [18O]D- + [18O]H- = Fe2[18O]D[18O]H+4 + 2 OH-
+Fe2(OH)2+4 + [18O]D- + [18O]D- = Fe2[18O]D[18O]D+4 + 2 OH-
+Fe2(OH)2+4 + [18O]D- + [18O]T- = Fe2[18O]D[18O]T+4 + 2 OH-
+Fe2(OH)2+4 + [18O]T- + OH- = Fe2[18O]TOH+4 + 2 OH-
+Fe2(OH)2+4 + [18O]T- + OD- = Fe2[18O]TOD+4 + 2 OH-
+Fe2(OH)2+4 + [18O]T- + [18O]H- = Fe2[18O]T[18O]H+4 + 2 OH-
+Fe2(OH)2+4 + [18O]T- + [18O]D- = Fe2[18O]T[18O]D+4 + 2 OH-
 #
 # Added Fe3(OH)4+5 reactions 16Dec09
 # Revised 17Dec09, limited the number of species
 #
-Fe3(OH)4+5 + OH- + OH- + OH- + OD- = Fe3OHOHOHOD+5 + 4OH-
-Fe3(OH)4+5 + OH- + OH- + OH- + OT- = Fe3OHOHOHOT+5 + 4OH-
-Fe3(OH)4+5 + OH- + OH- + OH- + [18O]H- = Fe3OHOHOH[18O]H+5 + 4OH-
-Fe3(OH)4+5 + OH- + OH- + OH- + [18O]D- = Fe3OHOHOH[18O]D+5 + 4OH-
-Fe3(OH)4+5 + OH- + OH- + OH- + [18O]T- = Fe3OHOHOH[18O]T+5 + 4OH-
-Fe3(OH)4+5 + OH- + OH- + OD- + OH- = Fe3OHOHODOH+5 + 4OH-
-Fe3(OH)4+5 + OH- + OH- + OD- + OD- = Fe3OHOHODOD+5 + 4OH-
-Fe3(OH)4+5 + OH- + OH- + OD- + OT- = Fe3OHOHODOT+5 + 4OH-
-Fe3(OH)4+5 + OH- + OH- + OD- + [18O]H- = Fe3OHOHOD[18O]H+5 + 4OH-
-Fe3(OH)4+5 + OH- + OH- + OD- + [18O]D- = Fe3OHOHOD[18O]D+5 + 4OH-
-Fe3(OH)4+5 + OH- + OH- + OD- + [18O]T- = Fe3OHOHOD[18O]T+5 + 4OH-
-Fe3(OH)4+5 + OH- + OH- + OT- + OH- = Fe3OHOHOTOH+5 + 4OH-
-Fe3(OH)4+5 + OH- + OH- + OT- + OD- = Fe3OHOHOTOD+5 + 4OH-
-Fe3(OH)4+5 + OH- + OH- + OT- + [18O]H- = Fe3OHOHOT[18O]H+5 + 4OH-
-Fe3(OH)4+5 + OH- + OH- + OT- + [18O]D- = Fe3OHOHOT[18O]D+5 + 4OH-
-Fe3(OH)4+5 + OH- + OH- + [18O]H- + OH- = Fe3OHOH[18O]HOH+5 + 4OH-
-Fe3(OH)4+5 + OH- + OH- + [18O]H- + OD- = Fe3OHOH[18O]HOD+5 + 4OH-
-Fe3(OH)4+5 + OH- + OH- + [18O]H- + OT- = Fe3OHOH[18O]HOT+5 + 4OH-
-Fe3(OH)4+5 + OH- + OH- + [18O]H- + [18O]H- = Fe3OHOH[18O]H[18O]H+5 + 4OH-
-Fe3(OH)4+5 + OH- + OH- + [18O]H- + [18O]D- = Fe3OHOH[18O]H[18O]D+5 + 4OH-
-Fe3(OH)4+5 + OH- + OH- + [18O]H- + [18O]T- = Fe3OHOH[18O]H[18O]T+5 + 4OH-
-Fe3(OH)4+5 + OH- + OH- + [18O]D- + OH- = Fe3OHOH[18O]DOH+5 + 4OH-
-Fe3(OH)4+5 + OH- + OH- + [18O]D- + OD- = Fe3OHOH[18O]DOD+5 + 4OH-
-Fe3(OH)4+5 + OH- + OH- + [18O]D- + OT- = Fe3OHOH[18O]DOT+5 + 4OH-
-Fe3(OH)4+5 + OH- + OH- + [18O]D- + [18O]H- = Fe3OHOH[18O]D[18O]H+5 + 4OH-
-Fe3(OH)4+5 + OH- + OH- + [18O]D- + [18O]D- = Fe3OHOH[18O]D[18O]D+5 + 4OH-
-Fe3(OH)4+5 + OH- + OH- + [18O]D- + [18O]T- = Fe3OHOH[18O]D[18O]T+5 + 4OH-
-Fe3(OH)4+5 + OH- + OH- + [18O]T- + OH- = Fe3OHOH[18O]TOH+5 + 4OH-
-Fe3(OH)4+5 + OH- + OH- + [18O]T- + OD- = Fe3OHOH[18O]TOD+5 + 4OH-
-Fe3(OH)4+5 + OH- + OH- + [18O]T- + [18O]H- = Fe3OHOH[18O]T[18O]H+5 + 4OH-
-Fe3(OH)4+5 + OH- + OH- + [18O]T- + [18O]D- = Fe3OHOH[18O]T[18O]D+5 + 4OH-
-Fe3(OH)4+5 + OH- + OD- + OH- + OH- = Fe3OHODOHOH+5 + 4OH-
-Fe3(OH)4+5 + OH- + OD- + OH- + OD- = Fe3OHODOHOD+5 + 4OH-
-Fe3(OH)4+5 + OH- + OD- + OH- + OT- = Fe3OHODOHOT+5 + 4OH-
-Fe3(OH)4+5 + OH- + OD- + OH- + [18O]H- = Fe3OHODOH[18O]H+5 + 4OH-
-Fe3(OH)4+5 + OH- + OD- + OH- + [18O]D- = Fe3OHODOH[18O]D+5 + 4OH-
-Fe3(OH)4+5 + OH- + OD- + OH- + [18O]T- = Fe3OHODOH[18O]T+5 + 4OH-
-Fe3(OH)4+5 + OH- + OD- + OD- + OH- = Fe3OHODODOH+5 + 4OH-
-Fe3(OH)4+5 + OH- + OD- + OD- + OT- = Fe3OHODODOT+5 + 4OH-
-Fe3(OH)4+5 + OH- + OD- + OD- + [18O]H- = Fe3OHODOD[18O]H+5 + 4OH-
-Fe3(OH)4+5 + OH- + OD- + OD- + [18O]T- = Fe3OHODOD[18O]T+5 + 4OH-
-Fe3(OH)4+5 + OH- + OD- + OT- + OH- = Fe3OHODOTOH+5 + 4OH-
-Fe3(OH)4+5 + OH- + OD- + OT- + OD- = Fe3OHODOTOD+5 + 4OH-
-Fe3(OH)4+5 + OH- + OD- + OT- + [18O]H- = Fe3OHODOT[18O]H+5 + 4OH-
-Fe3(OH)4+5 + OH- + OD- + OT- + [18O]D- = Fe3OHODOT[18O]D+5 + 4OH-
-Fe3(OH)4+5 + OH- + OD- + [18O]H- + OH- = Fe3OHOD[18O]HOH+5 + 4OH-
-Fe3(OH)4+5 + OH- + OD- + [18O]H- + OD- = Fe3OHOD[18O]HOD+5 + 4OH-
-Fe3(OH)4+5 + OH- + OD- + [18O]H- + OT- = Fe3OHOD[18O]HOT+5 + 4OH-
-Fe3(OH)4+5 + OH- + OD- + [18O]H- + [18O]H- = Fe3OHOD[18O]H[18O]H+5 + 4OH-
-Fe3(OH)4+5 + OH- + OD- + [18O]H- + [18O]D- = Fe3OHOD[18O]H[18O]D+5 + 4OH-
-Fe3(OH)4+5 + OH- + OD- + [18O]H- + [18O]T- = Fe3OHOD[18O]H[18O]T+5 + 4OH-
-Fe3(OH)4+5 + OH- + OD- + [18O]D- + OH- = Fe3OHOD[18O]DOH+5 + 4OH-
-Fe3(OH)4+5 + OH- + OD- + [18O]D- + OT- = Fe3OHOD[18O]DOT+5 + 4OH-
-Fe3(OH)4+5 + OH- + OD- + [18O]D- + [18O]H- = Fe3OHOD[18O]D[18O]H+5 + 4OH-
-Fe3(OH)4+5 + OH- + OD- + [18O]T- + OH- = Fe3OHOD[18O]TOH+5 + 4OH-
-Fe3(OH)4+5 + OH- + OD- + [18O]T- + OD- = Fe3OHOD[18O]TOD+5 + 4OH-
-Fe3(OH)4+5 + OH- + OD- + [18O]T- + [18O]H- = Fe3OHOD[18O]T[18O]H+5 + 4OH-
-Fe3(OH)4+5 + OH- + OT- + OH- + OH- = Fe3OHOTOHOH+5 + 4OH-
-Fe3(OH)4+5 + OH- + OT- + OH- + OD- = Fe3OHOTOHOD+5 + 4OH-
-Fe3(OH)4+5 + OH- + OT- + OH- + [18O]H- = Fe3OHOTOH[18O]H+5 + 4OH-
-Fe3(OH)4+5 + OH- + OT- + OH- + [18O]D- = Fe3OHOTOH[18O]D+5 + 4OH-
-Fe3(OH)4+5 + OH- + OT- + OD- + OH- = Fe3OHOTODOH+5 + 4OH-
-Fe3(OH)4+5 + OH- + OT- + OD- + OD- = Fe3OHOTODOD+5 + 4OH-
-Fe3(OH)4+5 + OH- + OT- + OD- + [18O]H- = Fe3OHOTOD[18O]H+5 + 4OH-
-Fe3(OH)4+5 + OH- + OT- + OD- + [18O]D- = Fe3OHOTOD[18O]D+5 + 4OH-
-Fe3(OH)4+5 + OH- + OT- + [18O]H- + OH- = Fe3OHOT[18O]HOH+5 + 4OH-
-Fe3(OH)4+5 + OH- + OT- + [18O]H- + OD- = Fe3OHOT[18O]HOD+5 + 4OH-
-Fe3(OH)4+5 + OH- + OT- + [18O]H- + [18O]H- = Fe3OHOT[18O]H[18O]H+5 + 4OH-
-Fe3(OH)4+5 + OH- + OT- + [18O]H- + [18O]D- = Fe3OHOT[18O]H[18O]D+5 + 4OH-
-Fe3(OH)4+5 + OH- + OT- + [18O]D- + OH- = Fe3OHOT[18O]DOH+5 + 4OH-
-Fe3(OH)4+5 + OH- + OT- + [18O]D- + OD- = Fe3OHOT[18O]DOD+5 + 4OH-
-Fe3(OH)4+5 + OH- + OT- + [18O]D- + [18O]H- = Fe3OHOT[18O]D[18O]H+5 + 4OH-
-Fe3(OH)4+5 + OH- + [18O]H- + OH- + OH- = Fe3OH[18O]HOHOH+5 + 4OH-
-Fe3(OH)4+5 + OH- + [18O]H- + OH- + OD- = Fe3OH[18O]HOHOD+5 + 4OH-
-Fe3(OH)4+5 + OH- + [18O]H- + OH- + OT- = Fe3OH[18O]HOHOT+5 + 4OH-
-Fe3(OH)4+5 + OH- + [18O]H- + OH- + [18O]H- = Fe3OH[18O]HOH[18O]H+5 + 4OH-
-Fe3(OH)4+5 + OH- + [18O]H- + OH- + [18O]D- = Fe3OH[18O]HOH[18O]D+5 + 4OH-
-Fe3(OH)4+5 + OH- + [18O]H- + OH- + [18O]T- = Fe3OH[18O]HOH[18O]T+5 + 4OH-
-Fe3(OH)4+5 + OH- + [18O]H- + OD- + OH- = Fe3OH[18O]HODOH+5 + 4OH-
-Fe3(OH)4+5 + OH- + [18O]H- + OD- + OD- = Fe3OH[18O]HODOD+5 + 4OH-
-Fe3(OH)4+5 + OH- + [18O]H- + OD- + OT- = Fe3OH[18O]HODOT+5 + 4OH-
-Fe3(OH)4+5 + OH- + [18O]H- + OD- + [18O]H- = Fe3OH[18O]HOD[18O]H+5 + 4OH-
-Fe3(OH)4+5 + OH- + [18O]H- + OD- + [18O]D- = Fe3OH[18O]HOD[18O]D+5 + 4OH-
-Fe3(OH)4+5 + OH- + [18O]H- + OD- + [18O]T- = Fe3OH[18O]HOD[18O]T+5 + 4OH-
-Fe3(OH)4+5 + OH- + [18O]H- + OT- + OH- = Fe3OH[18O]HOTOH+5 + 4OH-
-Fe3(OH)4+5 + OH- + [18O]H- + OT- + OD- = Fe3OH[18O]HOTOD+5 + 4OH-
-Fe3(OH)4+5 + OH- + [18O]H- + OT- + [18O]H- = Fe3OH[18O]HOT[18O]H+5 + 4OH-
-Fe3(OH)4+5 + OH- + [18O]H- + OT- + [18O]D- = Fe3OH[18O]HOT[18O]D+5 + 4OH-
-Fe3(OH)4+5 + OH- + [18O]H- + [18O]H- + OH- = Fe3OH[18O]H[18O]HOH+5 + 4OH-
-Fe3(OH)4+5 + OH- + [18O]H- + [18O]H- + OD- = Fe3OH[18O]H[18O]HOD+5 + 4OH-
-Fe3(OH)4+5 + OH- + [18O]H- + [18O]H- + OT- = Fe3OH[18O]H[18O]HOT+5 + 4OH-
-Fe3(OH)4+5 + OH- + [18O]H- + [18O]D- + OH- = Fe3OH[18O]H[18O]DOH+5 + 4OH-
-Fe3(OH)4+5 + OH- + [18O]H- + [18O]D- + OD- = Fe3OH[18O]H[18O]DOD+5 + 4OH-
-Fe3(OH)4+5 + OH- + [18O]H- + [18O]D- + OT- = Fe3OH[18O]H[18O]DOT+5 + 4OH-
-Fe3(OH)4+5 + OH- + [18O]H- + [18O]T- + OH- = Fe3OH[18O]H[18O]TOH+5 + 4OH-
-Fe3(OH)4+5 + OH- + [18O]H- + [18O]T- + OD- = Fe3OH[18O]H[18O]TOD+5 + 4OH-
-Fe3(OH)4+5 + OH- + [18O]D- + OH- + OH- = Fe3OH[18O]DOHOH+5 + 4OH-
-Fe3(OH)4+5 + OH- + [18O]D- + OH- + OD- = Fe3OH[18O]DOHOD+5 + 4OH-
-Fe3(OH)4+5 + OH- + [18O]D- + OH- + OT- = Fe3OH[18O]DOHOT+5 + 4OH-
-Fe3(OH)4+5 + OH- + [18O]D- + OH- + [18O]H- = Fe3OH[18O]DOH[18O]H+5 + 4OH-
-Fe3(OH)4+5 + OH- + [18O]D- + OH- + [18O]D- = Fe3OH[18O]DOH[18O]D+5 + 4OH-
-Fe3(OH)4+5 + OH- + [18O]D- + OH- + [18O]T- = Fe3OH[18O]DOH[18O]T+5 + 4OH-
-Fe3(OH)4+5 + OH- + [18O]D- + OD- + OH- = Fe3OH[18O]DODOH+5 + 4OH-
-Fe3(OH)4+5 + OH- + [18O]D- + OD- + OT- = Fe3OH[18O]DODOT+5 + 4OH-
-Fe3(OH)4+5 + OH- + [18O]D- + OD- + [18O]H- = Fe3OH[18O]DOD[18O]H+5 + 4OH-
-Fe3(OH)4+5 + OH- + [18O]D- + OT- + OH- = Fe3OH[18O]DOTOH+5 + 4OH-
-Fe3(OH)4+5 + OH- + [18O]D- + OT- + OD- = Fe3OH[18O]DOTOD+5 + 4OH-
-Fe3(OH)4+5 + OH- + [18O]D- + OT- + [18O]H- = Fe3OH[18O]DOT[18O]H+5 + 4OH-
-Fe3(OH)4+5 + OH- + [18O]D- + [18O]H- + OH- = Fe3OH[18O]D[18O]HOH+5 + 4OH-
-Fe3(OH)4+5 + OH- + [18O]D- + [18O]H- + OD- = Fe3OH[18O]D[18O]HOD+5 + 4OH-
-Fe3(OH)4+5 + OH- + [18O]D- + [18O]H- + OT- = Fe3OH[18O]D[18O]HOT+5 + 4OH-
-Fe3(OH)4+5 + OH- + [18O]D- + [18O]D- + OH- = Fe3OH[18O]D[18O]DOH+5 + 4OH-
-Fe3(OH)4+5 + OH- + [18O]D- + [18O]T- + OH- = Fe3OH[18O]D[18O]TOH+5 + 4OH-
-Fe3(OH)4+5 + OH- + [18O]T- + OH- + OH- = Fe3OH[18O]TOHOH+5 + 4OH-
-Fe3(OH)4+5 + OH- + [18O]T- + OH- + OD- = Fe3OH[18O]TOHOD+5 + 4OH-
-Fe3(OH)4+5 + OH- + [18O]T- + OH- + [18O]H- = Fe3OH[18O]TOH[18O]H+5 + 4OH-
-Fe3(OH)4+5 + OH- + [18O]T- + OH- + [18O]D- = Fe3OH[18O]TOH[18O]D+5 + 4OH-
-Fe3(OH)4+5 + OH- + [18O]T- + OD- + OH- = Fe3OH[18O]TODOH+5 + 4OH-
-Fe3(OH)4+5 + OH- + [18O]T- + OD- + OD- = Fe3OH[18O]TODOD+5 + 4OH-
-Fe3(OH)4+5 + OH- + [18O]T- + OD- + [18O]H- = Fe3OH[18O]TOD[18O]H+5 + 4OH-
-Fe3(OH)4+5 + OH- + [18O]T- + [18O]H- + OH- = Fe3OH[18O]T[18O]HOH+5 + 4OH-
-Fe3(OH)4+5 + OH- + [18O]T- + [18O]H- + OD- = Fe3OH[18O]T[18O]HOD+5 + 4OH-
-Fe3(OH)4+5 + OH- + [18O]T- + [18O]D- + OH- = Fe3OH[18O]T[18O]DOH+5 + 4OH-
-Fe3(OH)4+5 + OD- + OH- + OH- + OH- = Fe3ODOHOHOH+5 + 4OH-
-Fe3(OH)4+5 + OD- + OH- + OH- + OD- = Fe3ODOHOHOD+5 + 4OH-
-Fe3(OH)4+5 + OD- + OH- + OH- + OT- = Fe3ODOHOHOT+5 + 4OH-
-Fe3(OH)4+5 + OD- + OH- + OH- + [18O]H- = Fe3ODOHOH[18O]H+5 + 4OH-
-Fe3(OH)4+5 + OD- + OH- + OH- + [18O]D- = Fe3ODOHOH[18O]D+5 + 4OH-
-Fe3(OH)4+5 + OD- + OH- + OH- + [18O]T- = Fe3ODOHOH[18O]T+5 + 4OH-
-Fe3(OH)4+5 + OD- + OH- + OD- + OH- = Fe3ODOHODOH+5 + 4OH-
-Fe3(OH)4+5 + OD- + OH- + OD- + OT- = Fe3ODOHODOT+5 + 4OH-
-Fe3(OH)4+5 + OD- + OH- + OD- + [18O]H- = Fe3ODOHOD[18O]H+5 + 4OH-
-Fe3(OH)4+5 + OD- + OH- + OD- + [18O]T- = Fe3ODOHOD[18O]T+5 + 4OH-
-Fe3(OH)4+5 + OD- + OH- + OT- + OH- = Fe3ODOHOTOH+5 + 4OH-
-Fe3(OH)4+5 + OD- + OH- + OT- + OD- = Fe3ODOHOTOD+5 + 4OH-
-Fe3(OH)4+5 + OD- + OH- + OT- + [18O]H- = Fe3ODOHOT[18O]H+5 + 4OH-
-Fe3(OH)4+5 + OD- + OH- + OT- + [18O]D- = Fe3ODOHOT[18O]D+5 + 4OH-
-Fe3(OH)4+5 + OD- + OH- + [18O]H- + OH- = Fe3ODOH[18O]HOH+5 + 4OH-
-Fe3(OH)4+5 + OD- + OH- + [18O]H- + OD- = Fe3ODOH[18O]HOD+5 + 4OH-
-Fe3(OH)4+5 + OD- + OH- + [18O]H- + OT- = Fe3ODOH[18O]HOT+5 + 4OH-
-Fe3(OH)4+5 + OD- + OH- + [18O]H- + [18O]H- = Fe3ODOH[18O]H[18O]H+5 + 4OH-
-Fe3(OH)4+5 + OD- + OH- + [18O]H- + [18O]D- = Fe3ODOH[18O]H[18O]D+5 + 4OH-
-Fe3(OH)4+5 + OD- + OH- + [18O]H- + [18O]T- = Fe3ODOH[18O]H[18O]T+5 + 4OH-
-Fe3(OH)4+5 + OD- + OH- + [18O]D- + OH- = Fe3ODOH[18O]DOH+5 + 4OH-
-Fe3(OH)4+5 + OD- + OH- + [18O]D- + OT- = Fe3ODOH[18O]DOT+5 + 4OH-
-Fe3(OH)4+5 + OD- + OH- + [18O]D- + [18O]H- = Fe3ODOH[18O]D[18O]H+5 + 4OH-
-Fe3(OH)4+5 + OD- + OH- + [18O]T- + OH- = Fe3ODOH[18O]TOH+5 + 4OH-
-Fe3(OH)4+5 + OD- + OH- + [18O]T- + OD- = Fe3ODOH[18O]TOD+5 + 4OH-
-Fe3(OH)4+5 + OD- + OH- + [18O]T- + [18O]H- = Fe3ODOH[18O]T[18O]H+5 + 4OH-
-Fe3(OH)4+5 + OD- + OD- + OH- + OH- = Fe3ODODOHOH+5 + 4OH-
-Fe3(OH)4+5 + OD- + OD- + OH- + OT- = Fe3ODODOHOT+5 + 4OH-
-Fe3(OH)4+5 + OD- + OD- + OH- + [18O]H- = Fe3ODODOH[18O]H+5 + 4OH-
-Fe3(OH)4+5 + OD- + OD- + OH- + [18O]T- = Fe3ODODOH[18O]T+5 + 4OH-
-Fe3(OH)4+5 + OD- + OD- + OT- + OH- = Fe3ODODOTOH+5 + 4OH-
-Fe3(OH)4+5 + OD- + OD- + OT- + [18O]H- = Fe3ODODOT[18O]H+5 + 4OH-
-Fe3(OH)4+5 + OD- + OD- + [18O]H- + OH- = Fe3ODOD[18O]HOH+5 + 4OH-
-Fe3(OH)4+5 + OD- + OD- + [18O]H- + OT- = Fe3ODOD[18O]HOT+5 + 4OH-
-Fe3(OH)4+5 + OD- + OD- + [18O]H- + [18O]H- = Fe3ODOD[18O]H[18O]H+5 + 4OH-
-Fe3(OH)4+5 + OD- + OD- + [18O]T- + OH- = Fe3ODOD[18O]TOH+5 + 4OH-
-Fe3(OH)4+5 + OD- + OT- + OH- + OH- = Fe3ODOTOHOH+5 + 4OH-
-Fe3(OH)4+5 + OD- + OT- + OH- + OD- = Fe3ODOTOHOD+5 + 4OH-
-Fe3(OH)4+5 + OD- + OT- + OH- + [18O]H- = Fe3ODOTOH[18O]H+5 + 4OH-
-Fe3(OH)4+5 + OD- + OT- + OH- + [18O]D- = Fe3ODOTOH[18O]D+5 + 4OH-
-Fe3(OH)4+5 + OD- + OT- + OD- + OH- = Fe3ODOTODOH+5 + 4OH-
-Fe3(OH)4+5 + OD- + OT- + OD- + [18O]H- = Fe3ODOTOD[18O]H+5 + 4OH-
-Fe3(OH)4+5 + OD- + OT- + [18O]H- + OH- = Fe3ODOT[18O]HOH+5 + 4OH-
-Fe3(OH)4+5 + OD- + OT- + [18O]H- + OD- = Fe3ODOT[18O]HOD+5 + 4OH-
-Fe3(OH)4+5 + OD- + OT- + [18O]H- + [18O]H- = Fe3ODOT[18O]H[18O]H+5 + 4OH-
-Fe3(OH)4+5 + OD- + OT- + [18O]D- + OH- = Fe3ODOT[18O]DOH+5 + 4OH-
-Fe3(OH)4+5 + OD- + [18O]H- + OH- + OH- = Fe3OD[18O]HOHOH+5 + 4OH-
-Fe3(OH)4+5 + OD- + [18O]H- + OH- + OD- = Fe3OD[18O]HOHOD+5 + 4OH-
-Fe3(OH)4+5 + OD- + [18O]H- + OH- + OT- = Fe3OD[18O]HOHOT+5 + 4OH-
-Fe3(OH)4+5 + OD- + [18O]H- + OH- + [18O]H- = Fe3OD[18O]HOH[18O]H+5 + 4OH-
-Fe3(OH)4+5 + OD- + [18O]H- + OH- + [18O]D- = Fe3OD[18O]HOH[18O]D+5 + 4OH-
-Fe3(OH)4+5 + OD- + [18O]H- + OH- + [18O]T- = Fe3OD[18O]HOH[18O]T+5 + 4OH-
-Fe3(OH)4+5 + OD- + [18O]H- + OD- + OH- = Fe3OD[18O]HODOH+5 + 4OH-
-Fe3(OH)4+5 + OD- + [18O]H- + OD- + OT- = Fe3OD[18O]HODOT+5 + 4OH-
-Fe3(OH)4+5 + OD- + [18O]H- + OD- + [18O]H- = Fe3OD[18O]HOD[18O]H+5 + 4OH-
-Fe3(OH)4+5 + OD- + [18O]H- + OT- + OH- = Fe3OD[18O]HOTOH+5 + 4OH-
-Fe3(OH)4+5 + OD- + [18O]H- + OT- + OD- = Fe3OD[18O]HOTOD+5 + 4OH-
-Fe3(OH)4+5 + OD- + [18O]H- + OT- + [18O]H- = Fe3OD[18O]HOT[18O]H+5 + 4OH-
-Fe3(OH)4+5 + OD- + [18O]H- + [18O]H- + OH- = Fe3OD[18O]H[18O]HOH+5 + 4OH-
-Fe3(OH)4+5 + OD- + [18O]H- + [18O]H- + OD- = Fe3OD[18O]H[18O]HOD+5 + 4OH-
-Fe3(OH)4+5 + OD- + [18O]H- + [18O]H- + OT- = Fe3OD[18O]H[18O]HOT+5 + 4OH-
-Fe3(OH)4+5 + OD- + [18O]H- + [18O]D- + OH- = Fe3OD[18O]H[18O]DOH+5 + 4OH-
-Fe3(OH)4+5 + OD- + [18O]H- + [18O]T- + OH- = Fe3OD[18O]H[18O]TOH+5 + 4OH-
-Fe3(OH)4+5 + OD- + [18O]D- + OH- + OH- = Fe3OD[18O]DOHOH+5 + 4OH-
-Fe3(OH)4+5 + OD- + [18O]D- + OH- + OT- = Fe3OD[18O]DOHOT+5 + 4OH-
-Fe3(OH)4+5 + OD- + [18O]D- + OH- + [18O]H- = Fe3OD[18O]DOH[18O]H+5 + 4OH-
-Fe3(OH)4+5 + OD- + [18O]D- + OT- + OH- = Fe3OD[18O]DOTOH+5 + 4OH-
-Fe3(OH)4+5 + OD- + [18O]D- + [18O]H- + OH- = Fe3OD[18O]D[18O]HOH+5 + 4OH-
-Fe3(OH)4+5 + OD- + [18O]T- + OH- + OH- = Fe3OD[18O]TOHOH+5 + 4OH-
-Fe3(OH)4+5 + OD- + [18O]T- + OH- + OD- = Fe3OD[18O]TOHOD+5 + 4OH-
-Fe3(OH)4+5 + OD- + [18O]T- + OH- + [18O]H- = Fe3OD[18O]TOH[18O]H+5 + 4OH-
-Fe3(OH)4+5 + OD- + [18O]T- + OD- + OH- = Fe3OD[18O]TODOH+5 + 4OH-
-Fe3(OH)4+5 + OD- + [18O]T- + [18O]H- + OH- = Fe3OD[18O]T[18O]HOH+5 + 4OH-
-Fe3(OH)4+5 + OT- + OH- + OH- + OH- = Fe3OTOHOHOH+5 + 4OH-
-Fe3(OH)4+5 + OT- + OH- + OH- + OD- = Fe3OTOHOHOD+5 + 4OH-
-Fe3(OH)4+5 + OT- + OH- + OH- + [18O]H- = Fe3OTOHOH[18O]H+5 + 4OH-
-Fe3(OH)4+5 + OT- + OH- + OH- + [18O]D- = Fe3OTOHOH[18O]D+5 + 4OH-
-Fe3(OH)4+5 + OT- + OH- + OD- + OH- = Fe3OTOHODOH+5 + 4OH-
-Fe3(OH)4+5 + OT- + OH- + OD- + OD- = Fe3OTOHODOD+5 + 4OH-
-Fe3(OH)4+5 + OT- + OH- + OD- + [18O]H- = Fe3OTOHOD[18O]H+5 + 4OH-
-Fe3(OH)4+5 + OT- + OH- + OD- + [18O]D- = Fe3OTOHOD[18O]D+5 + 4OH-
-Fe3(OH)4+5 + OT- + OH- + [18O]H- + OH- = Fe3OTOH[18O]HOH+5 + 4OH-
-Fe3(OH)4+5 + OT- + OH- + [18O]H- + OD- = Fe3OTOH[18O]HOD+5 + 4OH-
-Fe3(OH)4+5 + OT- + OH- + [18O]H- + [18O]H- = Fe3OTOH[18O]H[18O]H+5 + 4OH-
-Fe3(OH)4+5 + OT- + OH- + [18O]H- + [18O]D- = Fe3OTOH[18O]H[18O]D+5 + 4OH-
-Fe3(OH)4+5 + OT- + OH- + [18O]D- + OH- = Fe3OTOH[18O]DOH+5 + 4OH-
-Fe3(OH)4+5 + OT- + OH- + [18O]D- + OD- = Fe3OTOH[18O]DOD+5 + 4OH-
-Fe3(OH)4+5 + OT- + OH- + [18O]D- + [18O]H- = Fe3OTOH[18O]D[18O]H+5 + 4OH-
-Fe3(OH)4+5 + OT- + OD- + OH- + OH- = Fe3OTODOHOH+5 + 4OH-
-Fe3(OH)4+5 + OT- + OD- + OH- + OD- = Fe3OTODOHOD+5 + 4OH-
-Fe3(OH)4+5 + OT- + OD- + OH- + [18O]H- = Fe3OTODOH[18O]H+5 + 4OH-
-Fe3(OH)4+5 + OT- + OD- + OH- + [18O]D- = Fe3OTODOH[18O]D+5 + 4OH-
-Fe3(OH)4+5 + OT- + OD- + OD- + OH- = Fe3OTODODOH+5 + 4OH-
-Fe3(OH)4+5 + OT- + OD- + OD- + [18O]H- = Fe3OTODOD[18O]H+5 + 4OH-
-Fe3(OH)4+5 + OT- + OD- + [18O]H- + OH- = Fe3OTOD[18O]HOH+5 + 4OH-
-Fe3(OH)4+5 + OT- + OD- + [18O]H- + OD- = Fe3OTOD[18O]HOD+5 + 4OH-
-Fe3(OH)4+5 + OT- + OD- + [18O]H- + [18O]H- = Fe3OTOD[18O]H[18O]H+5 + 4OH-
-Fe3(OH)4+5 + OT- + OD- + [18O]D- + OH- = Fe3OTOD[18O]DOH+5 + 4OH-
-Fe3(OH)4+5 + OT- + [18O]H- + OH- + OH- = Fe3OT[18O]HOHOH+5 + 4OH-
-Fe3(OH)4+5 + OT- + [18O]H- + OH- + OD- = Fe3OT[18O]HOHOD+5 + 4OH-
-Fe3(OH)4+5 + OT- + [18O]H- + OH- + [18O]H- = Fe3OT[18O]HOH[18O]H+5 + 4OH-
-Fe3(OH)4+5 + OT- + [18O]H- + OH- + [18O]D- = Fe3OT[18O]HOH[18O]D+5 + 4OH-
-Fe3(OH)4+5 + OT- + [18O]H- + OD- + OH- = Fe3OT[18O]HODOH+5 + 4OH-
-Fe3(OH)4+5 + OT- + [18O]H- + OD- + OD- = Fe3OT[18O]HODOD+5 + 4OH-
-Fe3(OH)4+5 + OT- + [18O]H- + OD- + [18O]H- = Fe3OT[18O]HOD[18O]H+5 + 4OH-
-Fe3(OH)4+5 + OT- + [18O]H- + [18O]H- + OH- = Fe3OT[18O]H[18O]HOH+5 + 4OH-
-Fe3(OH)4+5 + OT- + [18O]H- + [18O]H- + OD- = Fe3OT[18O]H[18O]HOD+5 + 4OH-
-Fe3(OH)4+5 + OT- + [18O]H- + [18O]D- + OH- = Fe3OT[18O]H[18O]DOH+5 + 4OH-
-Fe3(OH)4+5 + OT- + [18O]D- + OH- + OH- = Fe3OT[18O]DOHOH+5 + 4OH-
-Fe3(OH)4+5 + OT- + [18O]D- + OH- + OD- = Fe3OT[18O]DOHOD+5 + 4OH-
-Fe3(OH)4+5 + OT- + [18O]D- + OH- + [18O]H- = Fe3OT[18O]DOH[18O]H+5 + 4OH-
-Fe3(OH)4+5 + OT- + [18O]D- + OD- + OH- = Fe3OT[18O]DODOH+5 + 4OH-
-Fe3(OH)4+5 + OT- + [18O]D- + [18O]H- + OH- = Fe3OT[18O]D[18O]HOH+5 + 4OH-
-Fe3(OH)4+5 + [18O]H- + OH- + OH- + OH- = Fe3[18O]HOHOHOH+5 + 4OH-
-Fe3(OH)4+5 + [18O]H- + OH- + OH- + OD- = Fe3[18O]HOHOHOD+5 + 4OH-
-Fe3(OH)4+5 + [18O]H- + OH- + OH- + OT- = Fe3[18O]HOHOHOT+5 + 4OH-
-Fe3(OH)4+5 + [18O]H- + OH- + OH- + [18O]H- = Fe3[18O]HOHOH[18O]H+5 + 4OH-
-Fe3(OH)4+5 + [18O]H- + OH- + OH- + [18O]D- = Fe3[18O]HOHOH[18O]D+5 + 4OH-
-Fe3(OH)4+5 + [18O]H- + OH- + OH- + [18O]T- = Fe3[18O]HOHOH[18O]T+5 + 4OH-
-Fe3(OH)4+5 + [18O]H- + OH- + OD- + OH- = Fe3[18O]HOHODOH+5 + 4OH-
-Fe3(OH)4+5 + [18O]H- + OH- + OD- + OD- = Fe3[18O]HOHODOD+5 + 4OH-
-Fe3(OH)4+5 + [18O]H- + OH- + OD- + OT- = Fe3[18O]HOHODOT+5 + 4OH-
-Fe3(OH)4+5 + [18O]H- + OH- + OD- + [18O]H- = Fe3[18O]HOHOD[18O]H+5 + 4OH-
-Fe3(OH)4+5 + [18O]H- + OH- + OD- + [18O]D- = Fe3[18O]HOHOD[18O]D+5 + 4OH-
-Fe3(OH)4+5 + [18O]H- + OH- + OD- + [18O]T- = Fe3[18O]HOHOD[18O]T+5 + 4OH-
-Fe3(OH)4+5 + [18O]H- + OH- + OT- + OH- = Fe3[18O]HOHOTOH+5 + 4OH-
-Fe3(OH)4+5 + [18O]H- + OH- + OT- + OD- = Fe3[18O]HOHOTOD+5 + 4OH-
-Fe3(OH)4+5 + [18O]H- + OH- + OT- + [18O]H- = Fe3[18O]HOHOT[18O]H+5 + 4OH-
-Fe3(OH)4+5 + [18O]H- + OH- + OT- + [18O]D- = Fe3[18O]HOHOT[18O]D+5 + 4OH-
-Fe3(OH)4+5 + [18O]H- + OH- + [18O]H- + OH- = Fe3[18O]HOH[18O]HOH+5 + 4OH-
-Fe3(OH)4+5 + [18O]H- + OH- + [18O]H- + OD- = Fe3[18O]HOH[18O]HOD+5 + 4OH-
-Fe3(OH)4+5 + [18O]H- + OH- + [18O]H- + OT- = Fe3[18O]HOH[18O]HOT+5 + 4OH-
-Fe3(OH)4+5 + [18O]H- + OH- + [18O]D- + OH- = Fe3[18O]HOH[18O]DOH+5 + 4OH-
-Fe3(OH)4+5 + [18O]H- + OH- + [18O]D- + OD- = Fe3[18O]HOH[18O]DOD+5 + 4OH-
-Fe3(OH)4+5 + [18O]H- + OH- + [18O]D- + OT- = Fe3[18O]HOH[18O]DOT+5 + 4OH-
-Fe3(OH)4+5 + [18O]H- + OH- + [18O]T- + OH- = Fe3[18O]HOH[18O]TOH+5 + 4OH-
-Fe3(OH)4+5 + [18O]H- + OH- + [18O]T- + OD- = Fe3[18O]HOH[18O]TOD+5 + 4OH-
-Fe3(OH)4+5 + [18O]H- + OD- + OH- + OH- = Fe3[18O]HODOHOH+5 + 4OH-
-Fe3(OH)4+5 + [18O]H- + OD- + OH- + OD- = Fe3[18O]HODOHOD+5 + 4OH-
-Fe3(OH)4+5 + [18O]H- + OD- + OH- + OT- = Fe3[18O]HODOHOT+5 + 4OH-
-Fe3(OH)4+5 + [18O]H- + OD- + OH- + [18O]H- = Fe3[18O]HODOH[18O]H+5 + 4OH-
-Fe3(OH)4+5 + [18O]H- + OD- + OH- + [18O]D- = Fe3[18O]HODOH[18O]D+5 + 4OH-
-Fe3(OH)4+5 + [18O]H- + OD- + OH- + [18O]T- = Fe3[18O]HODOH[18O]T+5 + 4OH-
-Fe3(OH)4+5 + [18O]H- + OD- + OD- + OH- = Fe3[18O]HODODOH+5 + 4OH-
-Fe3(OH)4+5 + [18O]H- + OD- + OD- + OT- = Fe3[18O]HODODOT+5 + 4OH-
-Fe3(OH)4+5 + [18O]H- + OD- + OD- + [18O]H- = Fe3[18O]HODOD[18O]H+5 + 4OH-
-Fe3(OH)4+5 + [18O]H- + OD- + OT- + OH- = Fe3[18O]HODOTOH+5 + 4OH-
-Fe3(OH)4+5 + [18O]H- + OD- + OT- + OD- = Fe3[18O]HODOTOD+5 + 4OH-
-Fe3(OH)4+5 + [18O]H- + OD- + OT- + [18O]H- = Fe3[18O]HODOT[18O]H+5 + 4OH-
-Fe3(OH)4+5 + [18O]H- + OD- + [18O]H- + OH- = Fe3[18O]HOD[18O]HOH+5 + 4OH-
-Fe3(OH)4+5 + [18O]H- + OD- + [18O]H- + OD- = Fe3[18O]HOD[18O]HOD+5 + 4OH-
-Fe3(OH)4+5 + [18O]H- + OD- + [18O]H- + OT- = Fe3[18O]HOD[18O]HOT+5 + 4OH-
-Fe3(OH)4+5 + [18O]H- + OD- + [18O]D- + OH- = Fe3[18O]HOD[18O]DOH+5 + 4OH-
-Fe3(OH)4+5 + [18O]H- + OD- + [18O]T- + OH- = Fe3[18O]HOD[18O]TOH+5 + 4OH-
-Fe3(OH)4+5 + [18O]H- + OT- + OH- + OH- = Fe3[18O]HOTOHOH+5 + 4OH-
-Fe3(OH)4+5 + [18O]H- + OT- + OH- + OD- = Fe3[18O]HOTOHOD+5 + 4OH-
-Fe3(OH)4+5 + [18O]H- + OT- + OH- + [18O]H- = Fe3[18O]HOTOH[18O]H+5 + 4OH-
-Fe3(OH)4+5 + [18O]H- + OT- + OH- + [18O]D- = Fe3[18O]HOTOH[18O]D+5 + 4OH-
-Fe3(OH)4+5 + [18O]H- + OT- + OD- + OH- = Fe3[18O]HOTODOH+5 + 4OH-
-Fe3(OH)4+5 + [18O]H- + OT- + OD- + OD- = Fe3[18O]HOTODOD+5 + 4OH-
-Fe3(OH)4+5 + [18O]H- + OT- + OD- + [18O]H- = Fe3[18O]HOTOD[18O]H+5 + 4OH-
-Fe3(OH)4+5 + [18O]H- + OT- + [18O]H- + OH- = Fe3[18O]HOT[18O]HOH+5 + 4OH-
-Fe3(OH)4+5 + [18O]H- + OT- + [18O]H- + OD- = Fe3[18O]HOT[18O]HOD+5 + 4OH-
-Fe3(OH)4+5 + [18O]H- + OT- + [18O]D- + OH- = Fe3[18O]HOT[18O]DOH+5 + 4OH-
-Fe3(OH)4+5 + [18O]H- + [18O]H- + OH- + OH- = Fe3[18O]H[18O]HOHOH+5 + 4OH-
-Fe3(OH)4+5 + [18O]H- + [18O]H- + OH- + OD- = Fe3[18O]H[18O]HOHOD+5 + 4OH-
-Fe3(OH)4+5 + [18O]H- + [18O]H- + OH- + OT- = Fe3[18O]H[18O]HOHOT+5 + 4OH-
-Fe3(OH)4+5 + [18O]H- + [18O]H- + OD- + OH- = Fe3[18O]H[18O]HODOH+5 + 4OH-
-Fe3(OH)4+5 + [18O]H- + [18O]H- + OD- + OD- = Fe3[18O]H[18O]HODOD+5 + 4OH-
-Fe3(OH)4+5 + [18O]H- + [18O]H- + OD- + OT- = Fe3[18O]H[18O]HODOT+5 + 4OH-
-Fe3(OH)4+5 + [18O]H- + [18O]H- + OT- + OH- = Fe3[18O]H[18O]HOTOH+5 + 4OH-
-Fe3(OH)4+5 + [18O]H- + [18O]H- + OT- + OD- = Fe3[18O]H[18O]HOTOD+5 + 4OH-
-Fe3(OH)4+5 + [18O]H- + [18O]D- + OH- + OH- = Fe3[18O]H[18O]DOHOH+5 + 4OH-
-Fe3(OH)4+5 + [18O]H- + [18O]D- + OH- + OD- = Fe3[18O]H[18O]DOHOD+5 + 4OH-
-Fe3(OH)4+5 + [18O]H- + [18O]D- + OH- + OT- = Fe3[18O]H[18O]DOHOT+5 + 4OH-
-Fe3(OH)4+5 + [18O]H- + [18O]D- + OD- + OH- = Fe3[18O]H[18O]DODOH+5 + 4OH-
-Fe3(OH)4+5 + [18O]H- + [18O]D- + OT- + OH- = Fe3[18O]H[18O]DOTOH+5 + 4OH-
-Fe3(OH)4+5 + [18O]H- + [18O]T- + OH- + OH- = Fe3[18O]H[18O]TOHOH+5 + 4OH-
-Fe3(OH)4+5 + [18O]H- + [18O]T- + OH- + OD- = Fe3[18O]H[18O]TOHOD+5 + 4OH-
-Fe3(OH)4+5 + [18O]H- + [18O]T- + OD- + OH- = Fe3[18O]H[18O]TODOH+5 + 4OH-
-Fe3(OH)4+5 + [18O]D- + OH- + OH- + OH- = Fe3[18O]DOHOHOH+5 + 4OH-
-Fe3(OH)4+5 + [18O]D- + OH- + OH- + OD- = Fe3[18O]DOHOHOD+5 + 4OH-
-Fe3(OH)4+5 + [18O]D- + OH- + OH- + OT- = Fe3[18O]DOHOHOT+5 + 4OH-
-Fe3(OH)4+5 + [18O]D- + OH- + OH- + [18O]H- = Fe3[18O]DOHOH[18O]H+5 + 4OH-
-Fe3(OH)4+5 + [18O]D- + OH- + OH- + [18O]D- = Fe3[18O]DOHOH[18O]D+5 + 4OH-
-Fe3(OH)4+5 + [18O]D- + OH- + OH- + [18O]T- = Fe3[18O]DOHOH[18O]T+5 + 4OH-
-Fe3(OH)4+5 + [18O]D- + OH- + OD- + OH- = Fe3[18O]DOHODOH+5 + 4OH-
-Fe3(OH)4+5 + [18O]D- + OH- + OD- + OT- = Fe3[18O]DOHODOT+5 + 4OH-
-Fe3(OH)4+5 + [18O]D- + OH- + OD- + [18O]H- = Fe3[18O]DOHOD[18O]H+5 + 4OH-
-Fe3(OH)4+5 + [18O]D- + OH- + OT- + OH- = Fe3[18O]DOHOTOH+5 + 4OH-
-Fe3(OH)4+5 + [18O]D- + OH- + OT- + OD- = Fe3[18O]DOHOTOD+5 + 4OH-
-Fe3(OH)4+5 + [18O]D- + OH- + OT- + [18O]H- = Fe3[18O]DOHOT[18O]H+5 + 4OH-
-Fe3(OH)4+5 + [18O]D- + OH- + [18O]H- + OH- = Fe3[18O]DOH[18O]HOH+5 + 4OH-
-Fe3(OH)4+5 + [18O]D- + OH- + [18O]H- + OD- = Fe3[18O]DOH[18O]HOD+5 + 4OH-
-Fe3(OH)4+5 + [18O]D- + OH- + [18O]H- + OT- = Fe3[18O]DOH[18O]HOT+5 + 4OH-
-Fe3(OH)4+5 + [18O]D- + OH- + [18O]D- + OH- = Fe3[18O]DOH[18O]DOH+5 + 4OH-
-Fe3(OH)4+5 + [18O]D- + OH- + [18O]T- + OH- = Fe3[18O]DOH[18O]TOH+5 + 4OH-
-Fe3(OH)4+5 + [18O]D- + OD- + OH- + OH- = Fe3[18O]DODOHOH+5 + 4OH-
-Fe3(OH)4+5 + [18O]D- + OD- + OH- + OT- = Fe3[18O]DODOHOT+5 + 4OH-
-Fe3(OH)4+5 + [18O]D- + OD- + OH- + [18O]H- = Fe3[18O]DODOH[18O]H+5 + 4OH-
-Fe3(OH)4+5 + [18O]D- + OD- + OT- + OH- = Fe3[18O]DODOTOH+5 + 4OH-
-Fe3(OH)4+5 + [18O]D- + OD- + [18O]H- + OH- = Fe3[18O]DOD[18O]HOH+5 + 4OH-
-Fe3(OH)4+5 + [18O]D- + OT- + OH- + OH- = Fe3[18O]DOTOHOH+5 + 4OH-
-Fe3(OH)4+5 + [18O]D- + OT- + OH- + OD- = Fe3[18O]DOTOHOD+5 + 4OH-
-Fe3(OH)4+5 + [18O]D- + OT- + OH- + [18O]H- = Fe3[18O]DOTOH[18O]H+5 + 4OH-
-Fe3(OH)4+5 + [18O]D- + OT- + OD- + OH- = Fe3[18O]DOTODOH+5 + 4OH-
-Fe3(OH)4+5 + [18O]D- + OT- + [18O]H- + OH- = Fe3[18O]DOT[18O]HOH+5 + 4OH-
-Fe3(OH)4+5 + [18O]D- + [18O]H- + OH- + OH- = Fe3[18O]D[18O]HOHOH+5 + 4OH-
-Fe3(OH)4+5 + [18O]D- + [18O]H- + OH- + OD- = Fe3[18O]D[18O]HOHOD+5 + 4OH-
-Fe3(OH)4+5 + [18O]D- + [18O]H- + OH- + OT- = Fe3[18O]D[18O]HOHOT+5 + 4OH-
-Fe3(OH)4+5 + [18O]D- + [18O]H- + OD- + OH- = Fe3[18O]D[18O]HODOH+5 + 4OH-
-Fe3(OH)4+5 + [18O]D- + [18O]H- + OT- + OH- = Fe3[18O]D[18O]HOTOH+5 + 4OH-
-Fe3(OH)4+5 + [18O]D- + [18O]D- + OH- + OH- = Fe3[18O]D[18O]DOHOH+5 + 4OH-
-Fe3(OH)4+5 + [18O]D- + [18O]T- + OH- + OH- = Fe3[18O]D[18O]TOHOH+5 + 4OH-
-Fe3(OH)4+5 + [18O]T- + OH- + OH- + OH- = Fe3[18O]TOHOHOH+5 + 4OH-
-Fe3(OH)4+5 + [18O]T- + OH- + OH- + OD- = Fe3[18O]TOHOHOD+5 + 4OH-
-Fe3(OH)4+5 + [18O]T- + OH- + OH- + [18O]H- = Fe3[18O]TOHOH[18O]H+5 + 4OH-
-Fe3(OH)4+5 + [18O]T- + OH- + OH- + [18O]D- = Fe3[18O]TOHOH[18O]D+5 + 4OH-
-Fe3(OH)4+5 + [18O]T- + OH- + OD- + OH- = Fe3[18O]TOHODOH+5 + 4OH-
-Fe3(OH)4+5 + [18O]T- + OH- + OD- + OD- = Fe3[18O]TOHODOD+5 + 4OH-
-Fe3(OH)4+5 + [18O]T- + OH- + OD- + [18O]H- = Fe3[18O]TOHOD[18O]H+5 + 4OH-
-Fe3(OH)4+5 + [18O]T- + OH- + [18O]H- + OH- = Fe3[18O]TOH[18O]HOH+5 + 4OH-
-Fe3(OH)4+5 + [18O]T- + OH- + [18O]H- + OD- = Fe3[18O]TOH[18O]HOD+5 + 4OH-
-Fe3(OH)4+5 + [18O]T- + OH- + [18O]D- + OH- = Fe3[18O]TOH[18O]DOH+5 + 4OH-
-Fe3(OH)4+5 + [18O]T- + OD- + OH- + OH- = Fe3[18O]TODOHOH+5 + 4OH-
-Fe3(OH)4+5 + [18O]T- + OD- + OH- + OD- = Fe3[18O]TODOHOD+5 + 4OH-
-Fe3(OH)4+5 + [18O]T- + OD- + OH- + [18O]H- = Fe3[18O]TODOH[18O]H+5 + 4OH-
-Fe3(OH)4+5 + [18O]T- + OD- + OD- + OH- = Fe3[18O]TODODOH+5 + 4OH-
-Fe3(OH)4+5 + [18O]T- + OD- + [18O]H- + OH- = Fe3[18O]TOD[18O]HOH+5 + 4OH-
-Fe3(OH)4+5 + [18O]T- + [18O]H- + OH- + OH- = Fe3[18O]T[18O]HOHOH+5 + 4OH-
-Fe3(OH)4+5 + [18O]T- + [18O]H- + OH- + OD- = Fe3[18O]T[18O]HOHOD+5 + 4OH-
-Fe3(OH)4+5 + [18O]T- + [18O]H- + OD- + OH- = Fe3[18O]T[18O]HODOH+5 + 4OH-
-Fe3(OH)4+5 + [18O]T- + [18O]D- + OH- + OH- = Fe3[18O]T[18O]DOHOH+5 + 4OH-
+Fe3(OH)4+5 + OH- + OH- + OH- + OD- = Fe3OHOHOHOD+5 + 4 OH-
+Fe3(OH)4+5 + OH- + OH- + OH- + OT- = Fe3OHOHOHOT+5 + 4 OH-
+Fe3(OH)4+5 + OH- + OH- + OH- + [18O]H- = Fe3OHOHOH[18O]H+5 + 4 OH-
+Fe3(OH)4+5 + OH- + OH- + OH- + [18O]D- = Fe3OHOHOH[18O]D+5 + 4 OH-
+Fe3(OH)4+5 + OH- + OH- + OH- + [18O]T- = Fe3OHOHOH[18O]T+5 + 4 OH-
+Fe3(OH)4+5 + OH- + OH- + OD- + OH- = Fe3OHOHODOH+5 + 4 OH-
+Fe3(OH)4+5 + OH- + OH- + OD- + OD- = Fe3OHOHODOD+5 + 4 OH-
+Fe3(OH)4+5 + OH- + OH- + OD- + OT- = Fe3OHOHODOT+5 + 4 OH-
+Fe3(OH)4+5 + OH- + OH- + OD- + [18O]H- = Fe3OHOHOD[18O]H+5 + 4 OH-
+Fe3(OH)4+5 + OH- + OH- + OD- + [18O]D- = Fe3OHOHOD[18O]D+5 + 4 OH-
+Fe3(OH)4+5 + OH- + OH- + OD- + [18O]T- = Fe3OHOHOD[18O]T+5 + 4 OH-
+Fe3(OH)4+5 + OH- + OH- + OT- + OH- = Fe3OHOHOTOH+5 + 4 OH-
+Fe3(OH)4+5 + OH- + OH- + OT- + OD- = Fe3OHOHOTOD+5 + 4 OH-
+Fe3(OH)4+5 + OH- + OH- + OT- + [18O]H- = Fe3OHOHOT[18O]H+5 + 4 OH-
+Fe3(OH)4+5 + OH- + OH- + OT- + [18O]D- = Fe3OHOHOT[18O]D+5 + 4 OH-
+Fe3(OH)4+5 + OH- + OH- + [18O]H- + OH- = Fe3OHOH[18O]HOH+5 + 4 OH-
+Fe3(OH)4+5 + OH- + OH- + [18O]H- + OD- = Fe3OHOH[18O]HOD+5 + 4 OH-
+Fe3(OH)4+5 + OH- + OH- + [18O]H- + OT- = Fe3OHOH[18O]HOT+5 + 4 OH-
+Fe3(OH)4+5 + OH- + OH- + [18O]H- + [18O]H- = Fe3OHOH[18O]H[18O]H+5 + 4 OH-
+Fe3(OH)4+5 + OH- + OH- + [18O]H- + [18O]D- = Fe3OHOH[18O]H[18O]D+5 + 4 OH-
+Fe3(OH)4+5 + OH- + OH- + [18O]H- + [18O]T- = Fe3OHOH[18O]H[18O]T+5 + 4 OH-
+Fe3(OH)4+5 + OH- + OH- + [18O]D- + OH- = Fe3OHOH[18O]DOH+5 + 4 OH-
+Fe3(OH)4+5 + OH- + OH- + [18O]D- + OD- = Fe3OHOH[18O]DOD+5 + 4 OH-
+Fe3(OH)4+5 + OH- + OH- + [18O]D- + OT- = Fe3OHOH[18O]DOT+5 + 4 OH-
+Fe3(OH)4+5 + OH- + OH- + [18O]D- + [18O]H- = Fe3OHOH[18O]D[18O]H+5 + 4 OH-
+Fe3(OH)4+5 + OH- + OH- + [18O]D- + [18O]D- = Fe3OHOH[18O]D[18O]D+5 + 4 OH-
+Fe3(OH)4+5 + OH- + OH- + [18O]D- + [18O]T- = Fe3OHOH[18O]D[18O]T+5 + 4 OH-
+Fe3(OH)4+5 + OH- + OH- + [18O]T- + OH- = Fe3OHOH[18O]TOH+5 + 4 OH-
+Fe3(OH)4+5 + OH- + OH- + [18O]T- + OD- = Fe3OHOH[18O]TOD+5 + 4 OH-
+Fe3(OH)4+5 + OH- + OH- + [18O]T- + [18O]H- = Fe3OHOH[18O]T[18O]H+5 + 4 OH-
+Fe3(OH)4+5 + OH- + OH- + [18O]T- + [18O]D- = Fe3OHOH[18O]T[18O]D+5 + 4 OH-
+Fe3(OH)4+5 + OH- + OD- + OH- + OH- = Fe3OHODOHOH+5 + 4 OH-
+Fe3(OH)4+5 + OH- + OD- + OH- + OD- = Fe3OHODOHOD+5 + 4 OH-
+Fe3(OH)4+5 + OH- + OD- + OH- + OT- = Fe3OHODOHOT+5 + 4 OH-
+Fe3(OH)4+5 + OH- + OD- + OH- + [18O]H- = Fe3OHODOH[18O]H+5 + 4 OH-
+Fe3(OH)4+5 + OH- + OD- + OH- + [18O]D- = Fe3OHODOH[18O]D+5 + 4 OH-
+Fe3(OH)4+5 + OH- + OD- + OH- + [18O]T- = Fe3OHODOH[18O]T+5 + 4 OH-
+Fe3(OH)4+5 + OH- + OD- + OD- + OH- = Fe3OHODODOH+5 + 4 OH-
+Fe3(OH)4+5 + OH- + OD- + OD- + OT- = Fe3OHODODOT+5 + 4 OH-
+Fe3(OH)4+5 + OH- + OD- + OD- + [18O]H- = Fe3OHODOD[18O]H+5 + 4 OH-
+Fe3(OH)4+5 + OH- + OD- + OD- + [18O]T- = Fe3OHODOD[18O]T+5 + 4 OH-
+Fe3(OH)4+5 + OH- + OD- + OT- + OH- = Fe3OHODOTOH+5 + 4 OH-
+Fe3(OH)4+5 + OH- + OD- + OT- + OD- = Fe3OHODOTOD+5 + 4 OH-
+Fe3(OH)4+5 + OH- + OD- + OT- + [18O]H- = Fe3OHODOT[18O]H+5 + 4 OH-
+Fe3(OH)4+5 + OH- + OD- + OT- + [18O]D- = Fe3OHODOT[18O]D+5 + 4 OH-
+Fe3(OH)4+5 + OH- + OD- + [18O]H- + OH- = Fe3OHOD[18O]HOH+5 + 4 OH-
+Fe3(OH)4+5 + OH- + OD- + [18O]H- + OD- = Fe3OHOD[18O]HOD+5 + 4 OH-
+Fe3(OH)4+5 + OH- + OD- + [18O]H- + OT- = Fe3OHOD[18O]HOT+5 + 4 OH-
+Fe3(OH)4+5 + OH- + OD- + [18O]H- + [18O]H- = Fe3OHOD[18O]H[18O]H+5 + 4 OH-
+Fe3(OH)4+5 + OH- + OD- + [18O]H- + [18O]D- = Fe3OHOD[18O]H[18O]D+5 + 4 OH-
+Fe3(OH)4+5 + OH- + OD- + [18O]H- + [18O]T- = Fe3OHOD[18O]H[18O]T+5 + 4 OH-
+Fe3(OH)4+5 + OH- + OD- + [18O]D- + OH- = Fe3OHOD[18O]DOH+5 + 4 OH-
+Fe3(OH)4+5 + OH- + OD- + [18O]D- + OT- = Fe3OHOD[18O]DOT+5 + 4 OH-
+Fe3(OH)4+5 + OH- + OD- + [18O]D- + [18O]H- = Fe3OHOD[18O]D[18O]H+5 + 4 OH-
+Fe3(OH)4+5 + OH- + OD- + [18O]T- + OH- = Fe3OHOD[18O]TOH+5 + 4 OH-
+Fe3(OH)4+5 + OH- + OD- + [18O]T- + OD- = Fe3OHOD[18O]TOD+5 + 4 OH-
+Fe3(OH)4+5 + OH- + OD- + [18O]T- + [18O]H- = Fe3OHOD[18O]T[18O]H+5 + 4 OH-
+Fe3(OH)4+5 + OH- + OT- + OH- + OH- = Fe3OHOTOHOH+5 + 4 OH-
+Fe3(OH)4+5 + OH- + OT- + OH- + OD- = Fe3OHOTOHOD+5 + 4 OH-
+Fe3(OH)4+5 + OH- + OT- + OH- + [18O]H- = Fe3OHOTOH[18O]H+5 + 4 OH-
+Fe3(OH)4+5 + OH- + OT- + OH- + [18O]D- = Fe3OHOTOH[18O]D+5 + 4 OH-
+Fe3(OH)4+5 + OH- + OT- + OD- + OH- = Fe3OHOTODOH+5 + 4 OH-
+Fe3(OH)4+5 + OH- + OT- + OD- + OD- = Fe3OHOTODOD+5 + 4 OH-
+Fe3(OH)4+5 + OH- + OT- + OD- + [18O]H- = Fe3OHOTOD[18O]H+5 + 4 OH-
+Fe3(OH)4+5 + OH- + OT- + OD- + [18O]D- = Fe3OHOTOD[18O]D+5 + 4 OH-
+Fe3(OH)4+5 + OH- + OT- + [18O]H- + OH- = Fe3OHOT[18O]HOH+5 + 4 OH-
+Fe3(OH)4+5 + OH- + OT- + [18O]H- + OD- = Fe3OHOT[18O]HOD+5 + 4 OH-
+Fe3(OH)4+5 + OH- + OT- + [18O]H- + [18O]H- = Fe3OHOT[18O]H[18O]H+5 + 4 OH-
+Fe3(OH)4+5 + OH- + OT- + [18O]H- + [18O]D- = Fe3OHOT[18O]H[18O]D+5 + 4 OH-
+Fe3(OH)4+5 + OH- + OT- + [18O]D- + OH- = Fe3OHOT[18O]DOH+5 + 4 OH-
+Fe3(OH)4+5 + OH- + OT- + [18O]D- + OD- = Fe3OHOT[18O]DOD+5 + 4 OH-
+Fe3(OH)4+5 + OH- + OT- + [18O]D- + [18O]H- = Fe3OHOT[18O]D[18O]H+5 + 4 OH-
+Fe3(OH)4+5 + OH- + [18O]H- + OH- + OH- = Fe3OH[18O]HOHOH+5 + 4 OH-
+Fe3(OH)4+5 + OH- + [18O]H- + OH- + OD- = Fe3OH[18O]HOHOD+5 + 4 OH-
+Fe3(OH)4+5 + OH- + [18O]H- + OH- + OT- = Fe3OH[18O]HOHOT+5 + 4 OH-
+Fe3(OH)4+5 + OH- + [18O]H- + OH- + [18O]H- = Fe3OH[18O]HOH[18O]H+5 + 4 OH-
+Fe3(OH)4+5 + OH- + [18O]H- + OH- + [18O]D- = Fe3OH[18O]HOH[18O]D+5 + 4 OH-
+Fe3(OH)4+5 + OH- + [18O]H- + OH- + [18O]T- = Fe3OH[18O]HOH[18O]T+5 + 4 OH-
+Fe3(OH)4+5 + OH- + [18O]H- + OD- + OH- = Fe3OH[18O]HODOH+5 + 4 OH-
+Fe3(OH)4+5 + OH- + [18O]H- + OD- + OD- = Fe3OH[18O]HODOD+5 + 4 OH-
+Fe3(OH)4+5 + OH- + [18O]H- + OD- + OT- = Fe3OH[18O]HODOT+5 + 4 OH-
+Fe3(OH)4+5 + OH- + [18O]H- + OD- + [18O]H- = Fe3OH[18O]HOD[18O]H+5 + 4 OH-
+Fe3(OH)4+5 + OH- + [18O]H- + OD- + [18O]D- = Fe3OH[18O]HOD[18O]D+5 + 4 OH-
+Fe3(OH)4+5 + OH- + [18O]H- + OD- + [18O]T- = Fe3OH[18O]HOD[18O]T+5 + 4 OH-
+Fe3(OH)4+5 + OH- + [18O]H- + OT- + OH- = Fe3OH[18O]HOTOH+5 + 4 OH-
+Fe3(OH)4+5 + OH- + [18O]H- + OT- + OD- = Fe3OH[18O]HOTOD+5 + 4 OH-
+Fe3(OH)4+5 + OH- + [18O]H- + OT- + [18O]H- = Fe3OH[18O]HOT[18O]H+5 + 4 OH-
+Fe3(OH)4+5 + OH- + [18O]H- + OT- + [18O]D- = Fe3OH[18O]HOT[18O]D+5 + 4 OH-
+Fe3(OH)4+5 + OH- + [18O]H- + [18O]H- + OH- = Fe3OH[18O]H[18O]HOH+5 + 4 OH-
+Fe3(OH)4+5 + OH- + [18O]H- + [18O]H- + OD- = Fe3OH[18O]H[18O]HOD+5 + 4 OH-
+Fe3(OH)4+5 + OH- + [18O]H- + [18O]H- + OT- = Fe3OH[18O]H[18O]HOT+5 + 4 OH-
+Fe3(OH)4+5 + OH- + [18O]H- + [18O]D- + OH- = Fe3OH[18O]H[18O]DOH+5 + 4 OH-
+Fe3(OH)4+5 + OH- + [18O]H- + [18O]D- + OD- = Fe3OH[18O]H[18O]DOD+5 + 4 OH-
+Fe3(OH)4+5 + OH- + [18O]H- + [18O]D- + OT- = Fe3OH[18O]H[18O]DOT+5 + 4 OH-
+Fe3(OH)4+5 + OH- + [18O]H- + [18O]T- + OH- = Fe3OH[18O]H[18O]TOH+5 + 4 OH-
+Fe3(OH)4+5 + OH- + [18O]H- + [18O]T- + OD- = Fe3OH[18O]H[18O]TOD+5 + 4 OH-
+Fe3(OH)4+5 + OH- + [18O]D- + OH- + OH- = Fe3OH[18O]DOHOH+5 + 4 OH-
+Fe3(OH)4+5 + OH- + [18O]D- + OH- + OD- = Fe3OH[18O]DOHOD+5 + 4 OH-
+Fe3(OH)4+5 + OH- + [18O]D- + OH- + OT- = Fe3OH[18O]DOHOT+5 + 4 OH-
+Fe3(OH)4+5 + OH- + [18O]D- + OH- + [18O]H- = Fe3OH[18O]DOH[18O]H+5 + 4 OH-
+Fe3(OH)4+5 + OH- + [18O]D- + OH- + [18O]D- = Fe3OH[18O]DOH[18O]D+5 + 4 OH-
+Fe3(OH)4+5 + OH- + [18O]D- + OH- + [18O]T- = Fe3OH[18O]DOH[18O]T+5 + 4 OH-
+Fe3(OH)4+5 + OH- + [18O]D- + OD- + OH- = Fe3OH[18O]DODOH+5 + 4 OH-
+Fe3(OH)4+5 + OH- + [18O]D- + OD- + OT- = Fe3OH[18O]DODOT+5 + 4 OH-
+Fe3(OH)4+5 + OH- + [18O]D- + OD- + [18O]H- = Fe3OH[18O]DOD[18O]H+5 + 4 OH-
+Fe3(OH)4+5 + OH- + [18O]D- + OT- + OH- = Fe3OH[18O]DOTOH+5 + 4 OH-
+Fe3(OH)4+5 + OH- + [18O]D- + OT- + OD- = Fe3OH[18O]DOTOD+5 + 4 OH-
+Fe3(OH)4+5 + OH- + [18O]D- + OT- + [18O]H- = Fe3OH[18O]DOT[18O]H+5 + 4 OH-
+Fe3(OH)4+5 + OH- + [18O]D- + [18O]H- + OH- = Fe3OH[18O]D[18O]HOH+5 + 4 OH-
+Fe3(OH)4+5 + OH- + [18O]D- + [18O]H- + OD- = Fe3OH[18O]D[18O]HOD+5 + 4 OH-
+Fe3(OH)4+5 + OH- + [18O]D- + [18O]H- + OT- = Fe3OH[18O]D[18O]HOT+5 + 4 OH-
+Fe3(OH)4+5 + OH- + [18O]D- + [18O]D- + OH- = Fe3OH[18O]D[18O]DOH+5 + 4 OH-
+Fe3(OH)4+5 + OH- + [18O]D- + [18O]T- + OH- = Fe3OH[18O]D[18O]TOH+5 + 4 OH-
+Fe3(OH)4+5 + OH- + [18O]T- + OH- + OH- = Fe3OH[18O]TOHOH+5 + 4 OH-
+Fe3(OH)4+5 + OH- + [18O]T- + OH- + OD- = Fe3OH[18O]TOHOD+5 + 4 OH-
+Fe3(OH)4+5 + OH- + [18O]T- + OH- + [18O]H- = Fe3OH[18O]TOH[18O]H+5 + 4 OH-
+Fe3(OH)4+5 + OH- + [18O]T- + OH- + [18O]D- = Fe3OH[18O]TOH[18O]D+5 + 4 OH-
+Fe3(OH)4+5 + OH- + [18O]T- + OD- + OH- = Fe3OH[18O]TODOH+5 + 4 OH-
+Fe3(OH)4+5 + OH- + [18O]T- + OD- + OD- = Fe3OH[18O]TODOD+5 + 4 OH-
+Fe3(OH)4+5 + OH- + [18O]T- + OD- + [18O]H- = Fe3OH[18O]TOD[18O]H+5 + 4 OH-
+Fe3(OH)4+5 + OH- + [18O]T- + [18O]H- + OH- = Fe3OH[18O]T[18O]HOH+5 + 4 OH-
+Fe3(OH)4+5 + OH- + [18O]T- + [18O]H- + OD- = Fe3OH[18O]T[18O]HOD+5 + 4 OH-
+Fe3(OH)4+5 + OH- + [18O]T- + [18O]D- + OH- = Fe3OH[18O]T[18O]DOH+5 + 4 OH-
+Fe3(OH)4+5 + OD- + OH- + OH- + OH- = Fe3ODOHOHOH+5 + 4 OH-
+Fe3(OH)4+5 + OD- + OH- + OH- + OD- = Fe3ODOHOHOD+5 + 4 OH-
+Fe3(OH)4+5 + OD- + OH- + OH- + OT- = Fe3ODOHOHOT+5 + 4 OH-
+Fe3(OH)4+5 + OD- + OH- + OH- + [18O]H- = Fe3ODOHOH[18O]H+5 + 4 OH-
+Fe3(OH)4+5 + OD- + OH- + OH- + [18O]D- = Fe3ODOHOH[18O]D+5 + 4 OH-
+Fe3(OH)4+5 + OD- + OH- + OH- + [18O]T- = Fe3ODOHOH[18O]T+5 + 4 OH-
+Fe3(OH)4+5 + OD- + OH- + OD- + OH- = Fe3ODOHODOH+5 + 4 OH-
+Fe3(OH)4+5 + OD- + OH- + OD- + OT- = Fe3ODOHODOT+5 + 4 OH-
+Fe3(OH)4+5 + OD- + OH- + OD- + [18O]H- = Fe3ODOHOD[18O]H+5 + 4 OH-
+Fe3(OH)4+5 + OD- + OH- + OD- + [18O]T- = Fe3ODOHOD[18O]T+5 + 4 OH-
+Fe3(OH)4+5 + OD- + OH- + OT- + OH- = Fe3ODOHOTOH+5 + 4 OH-
+Fe3(OH)4+5 + OD- + OH- + OT- + OD- = Fe3ODOHOTOD+5 + 4 OH-
+Fe3(OH)4+5 + OD- + OH- + OT- + [18O]H- = Fe3ODOHOT[18O]H+5 + 4 OH-
+Fe3(OH)4+5 + OD- + OH- + OT- + [18O]D- = Fe3ODOHOT[18O]D+5 + 4 OH-
+Fe3(OH)4+5 + OD- + OH- + [18O]H- + OH- = Fe3ODOH[18O]HOH+5 + 4 OH-
+Fe3(OH)4+5 + OD- + OH- + [18O]H- + OD- = Fe3ODOH[18O]HOD+5 + 4 OH-
+Fe3(OH)4+5 + OD- + OH- + [18O]H- + OT- = Fe3ODOH[18O]HOT+5 + 4 OH-
+Fe3(OH)4+5 + OD- + OH- + [18O]H- + [18O]H- = Fe3ODOH[18O]H[18O]H+5 + 4 OH-
+Fe3(OH)4+5 + OD- + OH- + [18O]H- + [18O]D- = Fe3ODOH[18O]H[18O]D+5 + 4 OH-
+Fe3(OH)4+5 + OD- + OH- + [18O]H- + [18O]T- = Fe3ODOH[18O]H[18O]T+5 + 4 OH-
+Fe3(OH)4+5 + OD- + OH- + [18O]D- + OH- = Fe3ODOH[18O]DOH+5 + 4 OH-
+Fe3(OH)4+5 + OD- + OH- + [18O]D- + OT- = Fe3ODOH[18O]DOT+5 + 4 OH-
+Fe3(OH)4+5 + OD- + OH- + [18O]D- + [18O]H- = Fe3ODOH[18O]D[18O]H+5 + 4 OH-
+Fe3(OH)4+5 + OD- + OH- + [18O]T- + OH- = Fe3ODOH[18O]TOH+5 + 4 OH-
+Fe3(OH)4+5 + OD- + OH- + [18O]T- + OD- = Fe3ODOH[18O]TOD+5 + 4 OH-
+Fe3(OH)4+5 + OD- + OH- + [18O]T- + [18O]H- = Fe3ODOH[18O]T[18O]H+5 + 4 OH-
+Fe3(OH)4+5 + OD- + OD- + OH- + OH- = Fe3ODODOHOH+5 + 4 OH-
+Fe3(OH)4+5 + OD- + OD- + OH- + OT- = Fe3ODODOHOT+5 + 4 OH-
+Fe3(OH)4+5 + OD- + OD- + OH- + [18O]H- = Fe3ODODOH[18O]H+5 + 4 OH-
+Fe3(OH)4+5 + OD- + OD- + OH- + [18O]T- = Fe3ODODOH[18O]T+5 + 4 OH-
+Fe3(OH)4+5 + OD- + OD- + OT- + OH- = Fe3ODODOTOH+5 + 4 OH-
+Fe3(OH)4+5 + OD- + OD- + OT- + [18O]H- = Fe3ODODOT[18O]H+5 + 4 OH-
+Fe3(OH)4+5 + OD- + OD- + [18O]H- + OH- = Fe3ODOD[18O]HOH+5 + 4 OH-
+Fe3(OH)4+5 + OD- + OD- + [18O]H- + OT- = Fe3ODOD[18O]HOT+5 + 4 OH-
+Fe3(OH)4+5 + OD- + OD- + [18O]H- + [18O]H- = Fe3ODOD[18O]H[18O]H+5 + 4 OH-
+Fe3(OH)4+5 + OD- + OD- + [18O]T- + OH- = Fe3ODOD[18O]TOH+5 + 4 OH-
+Fe3(OH)4+5 + OD- + OT- + OH- + OH- = Fe3ODOTOHOH+5 + 4 OH-
+Fe3(OH)4+5 + OD- + OT- + OH- + OD- = Fe3ODOTOHOD+5 + 4 OH-
+Fe3(OH)4+5 + OD- + OT- + OH- + [18O]H- = Fe3ODOTOH[18O]H+5 + 4 OH-
+Fe3(OH)4+5 + OD- + OT- + OH- + [18O]D- = Fe3ODOTOH[18O]D+5 + 4 OH-
+Fe3(OH)4+5 + OD- + OT- + OD- + OH- = Fe3ODOTODOH+5 + 4 OH-
+Fe3(OH)4+5 + OD- + OT- + OD- + [18O]H- = Fe3ODOTOD[18O]H+5 + 4 OH-
+Fe3(OH)4+5 + OD- + OT- + [18O]H- + OH- = Fe3ODOT[18O]HOH+5 + 4 OH-
+Fe3(OH)4+5 + OD- + OT- + [18O]H- + OD- = Fe3ODOT[18O]HOD+5 + 4 OH-
+Fe3(OH)4+5 + OD- + OT- + [18O]H- + [18O]H- = Fe3ODOT[18O]H[18O]H+5 + 4 OH-
+Fe3(OH)4+5 + OD- + OT- + [18O]D- + OH- = Fe3ODOT[18O]DOH+5 + 4 OH-
+Fe3(OH)4+5 + OD- + [18O]H- + OH- + OH- = Fe3OD[18O]HOHOH+5 + 4 OH-
+Fe3(OH)4+5 + OD- + [18O]H- + OH- + OD- = Fe3OD[18O]HOHOD+5 + 4 OH-
+Fe3(OH)4+5 + OD- + [18O]H- + OH- + OT- = Fe3OD[18O]HOHOT+5 + 4 OH-
+Fe3(OH)4+5 + OD- + [18O]H- + OH- + [18O]H- = Fe3OD[18O]HOH[18O]H+5 + 4 OH-
+Fe3(OH)4+5 + OD- + [18O]H- + OH- + [18O]D- = Fe3OD[18O]HOH[18O]D+5 + 4 OH-
+Fe3(OH)4+5 + OD- + [18O]H- + OH- + [18O]T- = Fe3OD[18O]HOH[18O]T+5 + 4 OH-
+Fe3(OH)4+5 + OD- + [18O]H- + OD- + OH- = Fe3OD[18O]HODOH+5 + 4 OH-
+Fe3(OH)4+5 + OD- + [18O]H- + OD- + OT- = Fe3OD[18O]HODOT+5 + 4 OH-
+Fe3(OH)4+5 + OD- + [18O]H- + OD- + [18O]H- = Fe3OD[18O]HOD[18O]H+5 + 4 OH-
+Fe3(OH)4+5 + OD- + [18O]H- + OT- + OH- = Fe3OD[18O]HOTOH+5 + 4 OH-
+Fe3(OH)4+5 + OD- + [18O]H- + OT- + OD- = Fe3OD[18O]HOTOD+5 + 4 OH-
+Fe3(OH)4+5 + OD- + [18O]H- + OT- + [18O]H- = Fe3OD[18O]HOT[18O]H+5 + 4 OH-
+Fe3(OH)4+5 + OD- + [18O]H- + [18O]H- + OH- = Fe3OD[18O]H[18O]HOH+5 + 4 OH-
+Fe3(OH)4+5 + OD- + [18O]H- + [18O]H- + OD- = Fe3OD[18O]H[18O]HOD+5 + 4 OH-
+Fe3(OH)4+5 + OD- + [18O]H- + [18O]H- + OT- = Fe3OD[18O]H[18O]HOT+5 + 4 OH-
+Fe3(OH)4+5 + OD- + [18O]H- + [18O]D- + OH- = Fe3OD[18O]H[18O]DOH+5 + 4 OH-
+Fe3(OH)4+5 + OD- + [18O]H- + [18O]T- + OH- = Fe3OD[18O]H[18O]TOH+5 + 4 OH-
+Fe3(OH)4+5 + OD- + [18O]D- + OH- + OH- = Fe3OD[18O]DOHOH+5 + 4 OH-
+Fe3(OH)4+5 + OD- + [18O]D- + OH- + OT- = Fe3OD[18O]DOHOT+5 + 4 OH-
+Fe3(OH)4+5 + OD- + [18O]D- + OH- + [18O]H- = Fe3OD[18O]DOH[18O]H+5 + 4 OH-
+Fe3(OH)4+5 + OD- + [18O]D- + OT- + OH- = Fe3OD[18O]DOTOH+5 + 4 OH-
+Fe3(OH)4+5 + OD- + [18O]D- + [18O]H- + OH- = Fe3OD[18O]D[18O]HOH+5 + 4 OH-
+Fe3(OH)4+5 + OD- + [18O]T- + OH- + OH- = Fe3OD[18O]TOHOH+5 + 4 OH-
+Fe3(OH)4+5 + OD- + [18O]T- + OH- + OD- = Fe3OD[18O]TOHOD+5 + 4 OH-
+Fe3(OH)4+5 + OD- + [18O]T- + OH- + [18O]H- = Fe3OD[18O]TOH[18O]H+5 + 4 OH-
+Fe3(OH)4+5 + OD- + [18O]T- + OD- + OH- = Fe3OD[18O]TODOH+5 + 4 OH-
+Fe3(OH)4+5 + OD- + [18O]T- + [18O]H- + OH- = Fe3OD[18O]T[18O]HOH+5 + 4 OH-
+Fe3(OH)4+5 + OT- + OH- + OH- + OH- = Fe3OTOHOHOH+5 + 4 OH-
+Fe3(OH)4+5 + OT- + OH- + OH- + OD- = Fe3OTOHOHOD+5 + 4 OH-
+Fe3(OH)4+5 + OT- + OH- + OH- + [18O]H- = Fe3OTOHOH[18O]H+5 + 4 OH-
+Fe3(OH)4+5 + OT- + OH- + OH- + [18O]D- = Fe3OTOHOH[18O]D+5 + 4 OH-
+Fe3(OH)4+5 + OT- + OH- + OD- + OH- = Fe3OTOHODOH+5 + 4 OH-
+Fe3(OH)4+5 + OT- + OH- + OD- + OD- = Fe3OTOHODOD+5 + 4 OH-
+Fe3(OH)4+5 + OT- + OH- + OD- + [18O]H- = Fe3OTOHOD[18O]H+5 + 4 OH-
+Fe3(OH)4+5 + OT- + OH- + OD- + [18O]D- = Fe3OTOHOD[18O]D+5 + 4 OH-
+Fe3(OH)4+5 + OT- + OH- + [18O]H- + OH- = Fe3OTOH[18O]HOH+5 + 4 OH-
+Fe3(OH)4+5 + OT- + OH- + [18O]H- + OD- = Fe3OTOH[18O]HOD+5 + 4 OH-
+Fe3(OH)4+5 + OT- + OH- + [18O]H- + [18O]H- = Fe3OTOH[18O]H[18O]H+5 + 4 OH-
+Fe3(OH)4+5 + OT- + OH- + [18O]H- + [18O]D- = Fe3OTOH[18O]H[18O]D+5 + 4 OH-
+Fe3(OH)4+5 + OT- + OH- + [18O]D- + OH- = Fe3OTOH[18O]DOH+5 + 4 OH-
+Fe3(OH)4+5 + OT- + OH- + [18O]D- + OD- = Fe3OTOH[18O]DOD+5 + 4 OH-
+Fe3(OH)4+5 + OT- + OH- + [18O]D- + [18O]H- = Fe3OTOH[18O]D[18O]H+5 + 4 OH-
+Fe3(OH)4+5 + OT- + OD- + OH- + OH- = Fe3OTODOHOH+5 + 4 OH-
+Fe3(OH)4+5 + OT- + OD- + OH- + OD- = Fe3OTODOHOD+5 + 4 OH-
+Fe3(OH)4+5 + OT- + OD- + OH- + [18O]H- = Fe3OTODOH[18O]H+5 + 4 OH-
+Fe3(OH)4+5 + OT- + OD- + OH- + [18O]D- = Fe3OTODOH[18O]D+5 + 4 OH-
+Fe3(OH)4+5 + OT- + OD- + OD- + OH- = Fe3OTODODOH+5 + 4 OH-
+Fe3(OH)4+5 + OT- + OD- + OD- + [18O]H- = Fe3OTODOD[18O]H+5 + 4 OH-
+Fe3(OH)4+5 + OT- + OD- + [18O]H- + OH- = Fe3OTOD[18O]HOH+5 + 4 OH-
+Fe3(OH)4+5 + OT- + OD- + [18O]H- + OD- = Fe3OTOD[18O]HOD+5 + 4 OH-
+Fe3(OH)4+5 + OT- + OD- + [18O]H- + [18O]H- = Fe3OTOD[18O]H[18O]H+5 + 4 OH-
+Fe3(OH)4+5 + OT- + OD- + [18O]D- + OH- = Fe3OTOD[18O]DOH+5 + 4 OH-
+Fe3(OH)4+5 + OT- + [18O]H- + OH- + OH- = Fe3OT[18O]HOHOH+5 + 4 OH-
+Fe3(OH)4+5 + OT- + [18O]H- + OH- + OD- = Fe3OT[18O]HOHOD+5 + 4 OH-
+Fe3(OH)4+5 + OT- + [18O]H- + OH- + [18O]H- = Fe3OT[18O]HOH[18O]H+5 + 4 OH-
+Fe3(OH)4+5 + OT- + [18O]H- + OH- + [18O]D- = Fe3OT[18O]HOH[18O]D+5 + 4 OH-
+Fe3(OH)4+5 + OT- + [18O]H- + OD- + OH- = Fe3OT[18O]HODOH+5 + 4 OH-
+Fe3(OH)4+5 + OT- + [18O]H- + OD- + OD- = Fe3OT[18O]HODOD+5 + 4 OH-
+Fe3(OH)4+5 + OT- + [18O]H- + OD- + [18O]H- = Fe3OT[18O]HOD[18O]H+5 + 4 OH-
+Fe3(OH)4+5 + OT- + [18O]H- + [18O]H- + OH- = Fe3OT[18O]H[18O]HOH+5 + 4 OH-
+Fe3(OH)4+5 + OT- + [18O]H- + [18O]H- + OD- = Fe3OT[18O]H[18O]HOD+5 + 4 OH-
+Fe3(OH)4+5 + OT- + [18O]H- + [18O]D- + OH- = Fe3OT[18O]H[18O]DOH+5 + 4 OH-
+Fe3(OH)4+5 + OT- + [18O]D- + OH- + OH- = Fe3OT[18O]DOHOH+5 + 4 OH-
+Fe3(OH)4+5 + OT- + [18O]D- + OH- + OD- = Fe3OT[18O]DOHOD+5 + 4 OH-
+Fe3(OH)4+5 + OT- + [18O]D- + OH- + [18O]H- = Fe3OT[18O]DOH[18O]H+5 + 4 OH-
+Fe3(OH)4+5 + OT- + [18O]D- + OD- + OH- = Fe3OT[18O]DODOH+5 + 4 OH-
+Fe3(OH)4+5 + OT- + [18O]D- + [18O]H- + OH- = Fe3OT[18O]D[18O]HOH+5 + 4 OH-
+Fe3(OH)4+5 + [18O]H- + OH- + OH- + OH- = Fe3[18O]HOHOHOH+5 + 4 OH-
+Fe3(OH)4+5 + [18O]H- + OH- + OH- + OD- = Fe3[18O]HOHOHOD+5 + 4 OH-
+Fe3(OH)4+5 + [18O]H- + OH- + OH- + OT- = Fe3[18O]HOHOHOT+5 + 4 OH-
+Fe3(OH)4+5 + [18O]H- + OH- + OH- + [18O]H- = Fe3[18O]HOHOH[18O]H+5 + 4 OH-
+Fe3(OH)4+5 + [18O]H- + OH- + OH- + [18O]D- = Fe3[18O]HOHOH[18O]D+5 + 4 OH-
+Fe3(OH)4+5 + [18O]H- + OH- + OH- + [18O]T- = Fe3[18O]HOHOH[18O]T+5 + 4 OH-
+Fe3(OH)4+5 + [18O]H- + OH- + OD- + OH- = Fe3[18O]HOHODOH+5 + 4 OH-
+Fe3(OH)4+5 + [18O]H- + OH- + OD- + OD- = Fe3[18O]HOHODOD+5 + 4 OH-
+Fe3(OH)4+5 + [18O]H- + OH- + OD- + OT- = Fe3[18O]HOHODOT+5 + 4 OH-
+Fe3(OH)4+5 + [18O]H- + OH- + OD- + [18O]H- = Fe3[18O]HOHOD[18O]H+5 + 4 OH-
+Fe3(OH)4+5 + [18O]H- + OH- + OD- + [18O]D- = Fe3[18O]HOHOD[18O]D+5 + 4 OH-
+Fe3(OH)4+5 + [18O]H- + OH- + OD- + [18O]T- = Fe3[18O]HOHOD[18O]T+5 + 4 OH-
+Fe3(OH)4+5 + [18O]H- + OH- + OT- + OH- = Fe3[18O]HOHOTOH+5 + 4 OH-
+Fe3(OH)4+5 + [18O]H- + OH- + OT- + OD- = Fe3[18O]HOHOTOD+5 + 4 OH-
+Fe3(OH)4+5 + [18O]H- + OH- + OT- + [18O]H- = Fe3[18O]HOHOT[18O]H+5 + 4 OH-
+Fe3(OH)4+5 + [18O]H- + OH- + OT- + [18O]D- = Fe3[18O]HOHOT[18O]D+5 + 4 OH-
+Fe3(OH)4+5 + [18O]H- + OH- + [18O]H- + OH- = Fe3[18O]HOH[18O]HOH+5 + 4 OH-
+Fe3(OH)4+5 + [18O]H- + OH- + [18O]H- + OD- = Fe3[18O]HOH[18O]HOD+5 + 4 OH-
+Fe3(OH)4+5 + [18O]H- + OH- + [18O]H- + OT- = Fe3[18O]HOH[18O]HOT+5 + 4 OH-
+Fe3(OH)4+5 + [18O]H- + OH- + [18O]D- + OH- = Fe3[18O]HOH[18O]DOH+5 + 4 OH-
+Fe3(OH)4+5 + [18O]H- + OH- + [18O]D- + OD- = Fe3[18O]HOH[18O]DOD+5 + 4 OH-
+Fe3(OH)4+5 + [18O]H- + OH- + [18O]D- + OT- = Fe3[18O]HOH[18O]DOT+5 + 4 OH-
+Fe3(OH)4+5 + [18O]H- + OH- + [18O]T- + OH- = Fe3[18O]HOH[18O]TOH+5 + 4 OH-
+Fe3(OH)4+5 + [18O]H- + OH- + [18O]T- + OD- = Fe3[18O]HOH[18O]TOD+5 + 4 OH-
+Fe3(OH)4+5 + [18O]H- + OD- + OH- + OH- = Fe3[18O]HODOHOH+5 + 4 OH-
+Fe3(OH)4+5 + [18O]H- + OD- + OH- + OD- = Fe3[18O]HODOHOD+5 + 4 OH-
+Fe3(OH)4+5 + [18O]H- + OD- + OH- + OT- = Fe3[18O]HODOHOT+5 + 4 OH-
+Fe3(OH)4+5 + [18O]H- + OD- + OH- + [18O]H- = Fe3[18O]HODOH[18O]H+5 + 4 OH-
+Fe3(OH)4+5 + [18O]H- + OD- + OH- + [18O]D- = Fe3[18O]HODOH[18O]D+5 + 4 OH-
+Fe3(OH)4+5 + [18O]H- + OD- + OH- + [18O]T- = Fe3[18O]HODOH[18O]T+5 + 4 OH-
+Fe3(OH)4+5 + [18O]H- + OD- + OD- + OH- = Fe3[18O]HODODOH+5 + 4 OH-
+Fe3(OH)4+5 + [18O]H- + OD- + OD- + OT- = Fe3[18O]HODODOT+5 + 4 OH-
+Fe3(OH)4+5 + [18O]H- + OD- + OD- + [18O]H- = Fe3[18O]HODOD[18O]H+5 + 4 OH-
+Fe3(OH)4+5 + [18O]H- + OD- + OT- + OH- = Fe3[18O]HODOTOH+5 + 4 OH-
+Fe3(OH)4+5 + [18O]H- + OD- + OT- + OD- = Fe3[18O]HODOTOD+5 + 4 OH-
+Fe3(OH)4+5 + [18O]H- + OD- + OT- + [18O]H- = Fe3[18O]HODOT[18O]H+5 + 4 OH-
+Fe3(OH)4+5 + [18O]H- + OD- + [18O]H- + OH- = Fe3[18O]HOD[18O]HOH+5 + 4 OH-
+Fe3(OH)4+5 + [18O]H- + OD- + [18O]H- + OD- = Fe3[18O]HOD[18O]HOD+5 + 4 OH-
+Fe3(OH)4+5 + [18O]H- + OD- + [18O]H- + OT- = Fe3[18O]HOD[18O]HOT+5 + 4 OH-
+Fe3(OH)4+5 + [18O]H- + OD- + [18O]D- + OH- = Fe3[18O]HOD[18O]DOH+5 + 4 OH-
+Fe3(OH)4+5 + [18O]H- + OD- + [18O]T- + OH- = Fe3[18O]HOD[18O]TOH+5 + 4 OH-
+Fe3(OH)4+5 + [18O]H- + OT- + OH- + OH- = Fe3[18O]HOTOHOH+5 + 4 OH-
+Fe3(OH)4+5 + [18O]H- + OT- + OH- + OD- = Fe3[18O]HOTOHOD+5 + 4 OH-
+Fe3(OH)4+5 + [18O]H- + OT- + OH- + [18O]H- = Fe3[18O]HOTOH[18O]H+5 + 4 OH-
+Fe3(OH)4+5 + [18O]H- + OT- + OH- + [18O]D- = Fe3[18O]HOTOH[18O]D+5 + 4 OH-
+Fe3(OH)4+5 + [18O]H- + OT- + OD- + OH- = Fe3[18O]HOTODOH+5 + 4 OH-
+Fe3(OH)4+5 + [18O]H- + OT- + OD- + OD- = Fe3[18O]HOTODOD+5 + 4 OH-
+Fe3(OH)4+5 + [18O]H- + OT- + OD- + [18O]H- = Fe3[18O]HOTOD[18O]H+5 + 4 OH-
+Fe3(OH)4+5 + [18O]H- + OT- + [18O]H- + OH- = Fe3[18O]HOT[18O]HOH+5 + 4 OH-
+Fe3(OH)4+5 + [18O]H- + OT- + [18O]H- + OD- = Fe3[18O]HOT[18O]HOD+5 + 4 OH-
+Fe3(OH)4+5 + [18O]H- + OT- + [18O]D- + OH- = Fe3[18O]HOT[18O]DOH+5 + 4 OH-
+Fe3(OH)4+5 + [18O]H- + [18O]H- + OH- + OH- = Fe3[18O]H[18O]HOHOH+5 + 4 OH-
+Fe3(OH)4+5 + [18O]H- + [18O]H- + OH- + OD- = Fe3[18O]H[18O]HOHOD+5 + 4 OH-
+Fe3(OH)4+5 + [18O]H- + [18O]H- + OH- + OT- = Fe3[18O]H[18O]HOHOT+5 + 4 OH-
+Fe3(OH)4+5 + [18O]H- + [18O]H- + OD- + OH- = Fe3[18O]H[18O]HODOH+5 + 4 OH-
+Fe3(OH)4+5 + [18O]H- + [18O]H- + OD- + OD- = Fe3[18O]H[18O]HODOD+5 + 4 OH-
+Fe3(OH)4+5 + [18O]H- + [18O]H- + OD- + OT- = Fe3[18O]H[18O]HODOT+5 + 4 OH-
+Fe3(OH)4+5 + [18O]H- + [18O]H- + OT- + OH- = Fe3[18O]H[18O]HOTOH+5 + 4 OH-
+Fe3(OH)4+5 + [18O]H- + [18O]H- + OT- + OD- = Fe3[18O]H[18O]HOTOD+5 + 4 OH-
+Fe3(OH)4+5 + [18O]H- + [18O]D- + OH- + OH- = Fe3[18O]H[18O]DOHOH+5 + 4 OH-
+Fe3(OH)4+5 + [18O]H- + [18O]D- + OH- + OD- = Fe3[18O]H[18O]DOHOD+5 + 4 OH-
+Fe3(OH)4+5 + [18O]H- + [18O]D- + OH- + OT- = Fe3[18O]H[18O]DOHOT+5 + 4 OH-
+Fe3(OH)4+5 + [18O]H- + [18O]D- + OD- + OH- = Fe3[18O]H[18O]DODOH+5 + 4 OH-
+Fe3(OH)4+5 + [18O]H- + [18O]D- + OT- + OH- = Fe3[18O]H[18O]DOTOH+5 + 4 OH-
+Fe3(OH)4+5 + [18O]H- + [18O]T- + OH- + OH- = Fe3[18O]H[18O]TOHOH+5 + 4 OH-
+Fe3(OH)4+5 + [18O]H- + [18O]T- + OH- + OD- = Fe3[18O]H[18O]TOHOD+5 + 4 OH-
+Fe3(OH)4+5 + [18O]H- + [18O]T- + OD- + OH- = Fe3[18O]H[18O]TODOH+5 + 4 OH-
+Fe3(OH)4+5 + [18O]D- + OH- + OH- + OH- = Fe3[18O]DOHOHOH+5 + 4 OH-
+Fe3(OH)4+5 + [18O]D- + OH- + OH- + OD- = Fe3[18O]DOHOHOD+5 + 4 OH-
+Fe3(OH)4+5 + [18O]D- + OH- + OH- + OT- = Fe3[18O]DOHOHOT+5 + 4 OH-
+Fe3(OH)4+5 + [18O]D- + OH- + OH- + [18O]H- = Fe3[18O]DOHOH[18O]H+5 + 4 OH-
+Fe3(OH)4+5 + [18O]D- + OH- + OH- + [18O]D- = Fe3[18O]DOHOH[18O]D+5 + 4 OH-
+Fe3(OH)4+5 + [18O]D- + OH- + OH- + [18O]T- = Fe3[18O]DOHOH[18O]T+5 + 4 OH-
+Fe3(OH)4+5 + [18O]D- + OH- + OD- + OH- = Fe3[18O]DOHODOH+5 + 4 OH-
+Fe3(OH)4+5 + [18O]D- + OH- + OD- + OT- = Fe3[18O]DOHODOT+5 + 4 OH-
+Fe3(OH)4+5 + [18O]D- + OH- + OD- + [18O]H- = Fe3[18O]DOHOD[18O]H+5 + 4 OH-
+Fe3(OH)4+5 + [18O]D- + OH- + OT- + OH- = Fe3[18O]DOHOTOH+5 + 4 OH-
+Fe3(OH)4+5 + [18O]D- + OH- + OT- + OD- = Fe3[18O]DOHOTOD+5 + 4 OH-
+Fe3(OH)4+5 + [18O]D- + OH- + OT- + [18O]H- = Fe3[18O]DOHOT[18O]H+5 + 4 OH-
+Fe3(OH)4+5 + [18O]D- + OH- + [18O]H- + OH- = Fe3[18O]DOH[18O]HOH+5 + 4 OH-
+Fe3(OH)4+5 + [18O]D- + OH- + [18O]H- + OD- = Fe3[18O]DOH[18O]HOD+5 + 4 OH-
+Fe3(OH)4+5 + [18O]D- + OH- + [18O]H- + OT- = Fe3[18O]DOH[18O]HOT+5 + 4 OH-
+Fe3(OH)4+5 + [18O]D- + OH- + [18O]D- + OH- = Fe3[18O]DOH[18O]DOH+5 + 4 OH-
+Fe3(OH)4+5 + [18O]D- + OH- + [18O]T- + OH- = Fe3[18O]DOH[18O]TOH+5 + 4 OH-
+Fe3(OH)4+5 + [18O]D- + OD- + OH- + OH- = Fe3[18O]DODOHOH+5 + 4 OH-
+Fe3(OH)4+5 + [18O]D- + OD- + OH- + OT- = Fe3[18O]DODOHOT+5 + 4 OH-
+Fe3(OH)4+5 + [18O]D- + OD- + OH- + [18O]H- = Fe3[18O]DODOH[18O]H+5 + 4 OH-
+Fe3(OH)4+5 + [18O]D- + OD- + OT- + OH- = Fe3[18O]DODOTOH+5 + 4 OH-
+Fe3(OH)4+5 + [18O]D- + OD- + [18O]H- + OH- = Fe3[18O]DOD[18O]HOH+5 + 4 OH-
+Fe3(OH)4+5 + [18O]D- + OT- + OH- + OH- = Fe3[18O]DOTOHOH+5 + 4 OH-
+Fe3(OH)4+5 + [18O]D- + OT- + OH- + OD- = Fe3[18O]DOTOHOD+5 + 4 OH-
+Fe3(OH)4+5 + [18O]D- + OT- + OH- + [18O]H- = Fe3[18O]DOTOH[18O]H+5 + 4 OH-
+Fe3(OH)4+5 + [18O]D- + OT- + OD- + OH- = Fe3[18O]DOTODOH+5 + 4 OH-
+Fe3(OH)4+5 + [18O]D- + OT- + [18O]H- + OH- = Fe3[18O]DOT[18O]HOH+5 + 4 OH-
+Fe3(OH)4+5 + [18O]D- + [18O]H- + OH- + OH- = Fe3[18O]D[18O]HOHOH+5 + 4 OH-
+Fe3(OH)4+5 + [18O]D- + [18O]H- + OH- + OD- = Fe3[18O]D[18O]HOHOD+5 + 4 OH-
+Fe3(OH)4+5 + [18O]D- + [18O]H- + OH- + OT- = Fe3[18O]D[18O]HOHOT+5 + 4 OH-
+Fe3(OH)4+5 + [18O]D- + [18O]H- + OD- + OH- = Fe3[18O]D[18O]HODOH+5 + 4 OH-
+Fe3(OH)4+5 + [18O]D- + [18O]H- + OT- + OH- = Fe3[18O]D[18O]HOTOH+5 + 4 OH-
+Fe3(OH)4+5 + [18O]D- + [18O]D- + OH- + OH- = Fe3[18O]D[18O]DOHOH+5 + 4 OH-
+Fe3(OH)4+5 + [18O]D- + [18O]T- + OH- + OH- = Fe3[18O]D[18O]TOHOH+5 + 4 OH-
+Fe3(OH)4+5 + [18O]T- + OH- + OH- + OH- = Fe3[18O]TOHOHOH+5 + 4 OH-
+Fe3(OH)4+5 + [18O]T- + OH- + OH- + OD- = Fe3[18O]TOHOHOD+5 + 4 OH-
+Fe3(OH)4+5 + [18O]T- + OH- + OH- + [18O]H- = Fe3[18O]TOHOH[18O]H+5 + 4 OH-
+Fe3(OH)4+5 + [18O]T- + OH- + OH- + [18O]D- = Fe3[18O]TOHOH[18O]D+5 + 4 OH-
+Fe3(OH)4+5 + [18O]T- + OH- + OD- + OH- = Fe3[18O]TOHODOH+5 + 4 OH-
+Fe3(OH)4+5 + [18O]T- + OH- + OD- + OD- = Fe3[18O]TOHODOD+5 + 4 OH-
+Fe3(OH)4+5 + [18O]T- + OH- + OD- + [18O]H- = Fe3[18O]TOHOD[18O]H+5 + 4 OH-
+Fe3(OH)4+5 + [18O]T- + OH- + [18O]H- + OH- = Fe3[18O]TOH[18O]HOH+5 + 4 OH-
+Fe3(OH)4+5 + [18O]T- + OH- + [18O]H- + OD- = Fe3[18O]TOH[18O]HOD+5 + 4 OH-
+Fe3(OH)4+5 + [18O]T- + OH- + [18O]D- + OH- = Fe3[18O]TOH[18O]DOH+5 + 4 OH-
+Fe3(OH)4+5 + [18O]T- + OD- + OH- + OH- = Fe3[18O]TODOHOH+5 + 4 OH-
+Fe3(OH)4+5 + [18O]T- + OD- + OH- + OD- = Fe3[18O]TODOHOD+5 + 4 OH-
+Fe3(OH)4+5 + [18O]T- + OD- + OH- + [18O]H- = Fe3[18O]TODOH[18O]H+5 + 4 OH-
+Fe3(OH)4+5 + [18O]T- + OD- + OD- + OH- = Fe3[18O]TODODOH+5 + 4 OH-
+Fe3(OH)4+5 + [18O]T- + OD- + [18O]H- + OH- = Fe3[18O]TOD[18O]HOH+5 + 4 OH-
+Fe3(OH)4+5 + [18O]T- + [18O]H- + OH- + OH- = Fe3[18O]T[18O]HOHOH+5 + 4 OH-
+Fe3(OH)4+5 + [18O]T- + [18O]H- + OH- + OD- = Fe3[18O]T[18O]HOHOD+5 + 4 OH-
+Fe3(OH)4+5 + [18O]T- + [18O]H- + OD- + OH- = Fe3[18O]T[18O]HODOH+5 + 4 OH-
+Fe3(OH)4+5 + [18O]T- + [18O]D- + OH- + OH- = Fe3[18O]T[18O]DOHOH+5 + 4 OH-
 #
 # Added FeSO4+ reactions 16Dec09
 #
@@ -6210,9 +6214,9 @@ FeHSO4+2 + T[34S]O4- = FeT[34S]O4+2 + HSO4-
 # Added Fe(SO4)2- reactions 16Dec09
 # Revised 17Dec09
 #
-Fe(SO4)2- + SO4-2 + [34S]O4-2 = FeSO4[34S]O4- + 2SO4-2
-Fe(SO4)2- + [34S]O4-2 + SO4-2 = Fe[34S]O4SO4- + 2SO4-2
-Fe(SO4)2- + [34S]O4-2 + [34S]O4-2 = Fe[34S]O4[34S]O4- + 2SO4-2
+Fe(SO4)2- + SO4-2 + [34S]O4-2 = FeSO4[34S]O4- + 2 SO4-2
+Fe(SO4)2- + [34S]O4-2 + SO4-2 = Fe[34S]O4SO4- + 2 SO4-2
+Fe(SO4)2- + [34S]O4-2 + [34S]O4-2 = Fe[34S]O4[34S]O4- + 2 SO4-2
 #
 # Missing FeHPO4+ reactions
 #
@@ -6231,524 +6235,524 @@ AlOH+2 + [18O]T- = Al[18O]T+2 + OH-
 # Added Al(OH)2+ reactions 16Dec09
 # Revised 17Dec09, limited the number of species
 #
-Al(OH)2+ + OH- + OD- = AlOHOD+ + 2OH-
-Al(OH)2+ + OH- + OT- = AlOHOT+ + 2OH-
-Al(OH)2+ + OH- + [18O]H- = AlOH[18O]H+ + 2OH-
-Al(OH)2+ + OH- + [18O]D- = AlOH[18O]D+ + 2OH-
-Al(OH)2+ + OH- + [18O]T- = AlOH[18O]T+ + 2OH-
-Al(OH)2+ + OD- + OH- = AlODOH+ + 2OH-
-Al(OH)2+ + OD- + OD- = AlODOD+ + 2OH-
-Al(OH)2+ + OD- + OT- = AlODOT+ + 2OH-
-Al(OH)2+ + OD- + [18O]H- = AlOD[18O]H+ + 2OH-
-Al(OH)2+ + OD- + [18O]D- = AlOD[18O]D+ + 2OH-
-Al(OH)2+ + OD- + [18O]T- = AlOD[18O]T+ + 2OH-
-Al(OH)2+ + OT- + OH- = AlOTOH+ + 2OH-
-Al(OH)2+ + OT- + OD- = AlOTOD+ + 2OH-
-Al(OH)2+ + OT- + [18O]H- = AlOT[18O]H+ + 2OH-
-Al(OH)2+ + OT- + [18O]D- = AlOT[18O]D+ + 2OH-
-Al(OH)2+ + [18O]H- + OH- = Al[18O]HOH+ + 2OH-
-Al(OH)2+ + [18O]H- + OD- = Al[18O]HOD+ + 2OH-
-Al(OH)2+ + [18O]H- + OT- = Al[18O]HOT+ + 2OH-
-Al(OH)2+ + [18O]H- + [18O]H- = Al[18O]H[18O]H+ + 2OH-
-Al(OH)2+ + [18O]H- + [18O]D- = Al[18O]H[18O]D+ + 2OH-
-Al(OH)2+ + [18O]H- + [18O]T- = Al[18O]H[18O]T+ + 2OH-
-Al(OH)2+ + [18O]D- + OH- = Al[18O]DOH+ + 2OH-
-Al(OH)2+ + [18O]D- + OD- = Al[18O]DOD+ + 2OH-
-Al(OH)2+ + [18O]D- + OT- = Al[18O]DOT+ + 2OH-
-Al(OH)2+ + [18O]D- + [18O]H- = Al[18O]D[18O]H+ + 2OH-
-Al(OH)2+ + [18O]D- + [18O]D- = Al[18O]D[18O]D+ + 2OH-
-Al(OH)2+ + [18O]D- + [18O]T- = Al[18O]D[18O]T+ + 2OH-
-Al(OH)2+ + [18O]T- + OH- = Al[18O]TOH+ + 2OH-
-Al(OH)2+ + [18O]T- + OD- = Al[18O]TOD+ + 2OH-
-Al(OH)2+ + [18O]T- + [18O]H- = Al[18O]T[18O]H+ + 2OH-
-Al(OH)2+ + [18O]T- + [18O]D- = Al[18O]T[18O]D+ + 2OH-
+Al(OH)2+ + OH- + OD- = AlOHOD+ + 2 OH-
+Al(OH)2+ + OH- + OT- = AlOHOT+ + 2 OH-
+Al(OH)2+ + OH- + [18O]H- = AlOH[18O]H+ + 2 OH-
+Al(OH)2+ + OH- + [18O]D- = AlOH[18O]D+ + 2 OH-
+Al(OH)2+ + OH- + [18O]T- = AlOH[18O]T+ + 2 OH-
+Al(OH)2+ + OD- + OH- = AlODOH+ + 2 OH-
+Al(OH)2+ + OD- + OD- = AlODOD+ + 2 OH-
+Al(OH)2+ + OD- + OT- = AlODOT+ + 2 OH-
+Al(OH)2+ + OD- + [18O]H- = AlOD[18O]H+ + 2 OH-
+Al(OH)2+ + OD- + [18O]D- = AlOD[18O]D+ + 2 OH-
+Al(OH)2+ + OD- + [18O]T- = AlOD[18O]T+ + 2 OH-
+Al(OH)2+ + OT- + OH- = AlOTOH+ + 2 OH-
+Al(OH)2+ + OT- + OD- = AlOTOD+ + 2 OH-
+Al(OH)2+ + OT- + [18O]H- = AlOT[18O]H+ + 2 OH-
+Al(OH)2+ + OT- + [18O]D- = AlOT[18O]D+ + 2 OH-
+Al(OH)2+ + [18O]H- + OH- = Al[18O]HOH+ + 2 OH-
+Al(OH)2+ + [18O]H- + OD- = Al[18O]HOD+ + 2 OH-
+Al(OH)2+ + [18O]H- + OT- = Al[18O]HOT+ + 2 OH-
+Al(OH)2+ + [18O]H- + [18O]H- = Al[18O]H[18O]H+ + 2 OH-
+Al(OH)2+ + [18O]H- + [18O]D- = Al[18O]H[18O]D+ + 2 OH-
+Al(OH)2+ + [18O]H- + [18O]T- = Al[18O]H[18O]T+ + 2 OH-
+Al(OH)2+ + [18O]D- + OH- = Al[18O]DOH+ + 2 OH-
+Al(OH)2+ + [18O]D- + OD- = Al[18O]DOD+ + 2 OH-
+Al(OH)2+ + [18O]D- + OT- = Al[18O]DOT+ + 2 OH-
+Al(OH)2+ + [18O]D- + [18O]H- = Al[18O]D[18O]H+ + 2 OH-
+Al(OH)2+ + [18O]D- + [18O]D- = Al[18O]D[18O]D+ + 2 OH-
+Al(OH)2+ + [18O]D- + [18O]T- = Al[18O]D[18O]T+ + 2 OH-
+Al(OH)2+ + [18O]T- + OH- = Al[18O]TOH+ + 2 OH-
+Al(OH)2+ + [18O]T- + OD- = Al[18O]TOD+ + 2 OH-
+Al(OH)2+ + [18O]T- + [18O]H- = Al[18O]T[18O]H+ + 2 OH-
+Al(OH)2+ + [18O]T- + [18O]D- = Al[18O]T[18O]D+ + 2 OH-
 #
 # Added Al(OH)3 reactions 16Dec09
 # Revised 17Dec09, limited the number of species
 #
-Al(OH)3 + OH- + OH- + OD- = AlOHOHOD + 3OH-
-Al(OH)3 + OH- + OH- + OT- = AlOHOHOT + 3OH-
-Al(OH)3 + OH- + OH- + [18O]H- = AlOHOH[18O]H + 3OH-
-Al(OH)3 + OH- + OH- + [18O]D- = AlOHOH[18O]D + 3OH-
-Al(OH)3 + OH- + OH- + [18O]T- = AlOHOH[18O]T + 3OH-
-Al(OH)3 + OH- + OD- + OH- = AlOHODOH + 3OH-
-Al(OH)3 + OH- + OD- + OD- = AlOHODOD + 3OH-
-Al(OH)3 + OH- + OD- + OT- = AlOHODOT + 3OH-
-Al(OH)3 + OH- + OD- + [18O]H- = AlOHOD[18O]H + 3OH-
-Al(OH)3 + OH- + OD- + [18O]D- = AlOHOD[18O]D + 3OH-
-Al(OH)3 + OH- + OD- + [18O]T- = AlOHOD[18O]T + 3OH-
-Al(OH)3 + OH- + OT- + OH- = AlOHOTOH + 3OH-
-Al(OH)3 + OH- + OT- + OD- = AlOHOTOD + 3OH-
-Al(OH)3 + OH- + OT- + [18O]H- = AlOHOT[18O]H + 3OH-
-Al(OH)3 + OH- + OT- + [18O]D- = AlOHOT[18O]D + 3OH-
-Al(OH)3 + OH- + [18O]H- + OH- = AlOH[18O]HOH + 3OH-
-Al(OH)3 + OH- + [18O]H- + OD- = AlOH[18O]HOD + 3OH-
-Al(OH)3 + OH- + [18O]H- + OT- = AlOH[18O]HOT + 3OH-
-Al(OH)3 + OH- + [18O]H- + [18O]H- = AlOH[18O]H[18O]H + 3OH-
-Al(OH)3 + OH- + [18O]H- + [18O]D- = AlOH[18O]H[18O]D + 3OH-
-Al(OH)3 + OH- + [18O]H- + [18O]T- = AlOH[18O]H[18O]T + 3OH-
-Al(OH)3 + OH- + [18O]D- + OH- = AlOH[18O]DOH + 3OH-
-Al(OH)3 + OH- + [18O]D- + OD- = AlOH[18O]DOD + 3OH-
-Al(OH)3 + OH- + [18O]D- + OT- = AlOH[18O]DOT + 3OH-
-Al(OH)3 + OH- + [18O]D- + [18O]H- = AlOH[18O]D[18O]H + 3OH-
-Al(OH)3 + OH- + [18O]D- + [18O]D- = AlOH[18O]D[18O]D + 3OH-
-Al(OH)3 + OH- + [18O]D- + [18O]T- = AlOH[18O]D[18O]T + 3OH-
-Al(OH)3 + OH- + [18O]T- + OH- = AlOH[18O]TOH + 3OH-
-Al(OH)3 + OH- + [18O]T- + OD- = AlOH[18O]TOD + 3OH-
-Al(OH)3 + OH- + [18O]T- + [18O]H- = AlOH[18O]T[18O]H + 3OH-
-Al(OH)3 + OH- + [18O]T- + [18O]D- = AlOH[18O]T[18O]D + 3OH-
-Al(OH)3 + OD- + OH- + OH- = AlODOHOH + 3OH-
-Al(OH)3 + OD- + OH- + OD- = AlODOHOD + 3OH-
-Al(OH)3 + OD- + OH- + OT- = AlODOHOT + 3OH-
-Al(OH)3 + OD- + OH- + [18O]H- = AlODOH[18O]H + 3OH-
-Al(OH)3 + OD- + OH- + [18O]D- = AlODOH[18O]D + 3OH-
-Al(OH)3 + OD- + OH- + [18O]T- = AlODOH[18O]T + 3OH-
-Al(OH)3 + OD- + OD- + OH- = AlODODOH + 3OH-
-Al(OH)3 + OD- + OD- + OT- = AlODODOT + 3OH-
-Al(OH)3 + OD- + OD- + [18O]H- = AlODOD[18O]H + 3OH-
-Al(OH)3 + OD- + OD- + [18O]T- = AlODOD[18O]T + 3OH-
-Al(OH)3 + OD- + OT- + OH- = AlODOTOH + 3OH-
-Al(OH)3 + OD- + OT- + OD- = AlODOTOD + 3OH-
-Al(OH)3 + OD- + OT- + [18O]H- = AlODOT[18O]H + 3OH-
-Al(OH)3 + OD- + OT- + [18O]D- = AlODOT[18O]D + 3OH-
-Al(OH)3 + OD- + [18O]H- + OH- = AlOD[18O]HOH + 3OH-
-Al(OH)3 + OD- + [18O]H- + OD- = AlOD[18O]HOD + 3OH-
-Al(OH)3 + OD- + [18O]H- + OT- = AlOD[18O]HOT + 3OH-
-Al(OH)3 + OD- + [18O]H- + [18O]H- = AlOD[18O]H[18O]H + 3OH-
-Al(OH)3 + OD- + [18O]H- + [18O]D- = AlOD[18O]H[18O]D + 3OH-
-Al(OH)3 + OD- + [18O]H- + [18O]T- = AlOD[18O]H[18O]T + 3OH-
-Al(OH)3 + OD- + [18O]D- + OH- = AlOD[18O]DOH + 3OH-
-Al(OH)3 + OD- + [18O]D- + OT- = AlOD[18O]DOT + 3OH-
-Al(OH)3 + OD- + [18O]D- + [18O]H- = AlOD[18O]D[18O]H + 3OH-
-Al(OH)3 + OD- + [18O]T- + OH- = AlOD[18O]TOH + 3OH-
-Al(OH)3 + OD- + [18O]T- + OD- = AlOD[18O]TOD + 3OH-
-Al(OH)3 + OD- + [18O]T- + [18O]H- = AlOD[18O]T[18O]H + 3OH-
-Al(OH)3 + OT- + OH- + OH- = AlOTOHOH + 3OH-
-Al(OH)3 + OT- + OH- + OD- = AlOTOHOD + 3OH-
-Al(OH)3 + OT- + OH- + [18O]H- = AlOTOH[18O]H + 3OH-
-Al(OH)3 + OT- + OH- + [18O]D- = AlOTOH[18O]D + 3OH-
-Al(OH)3 + OT- + OD- + OH- = AlOTODOH + 3OH-
-Al(OH)3 + OT- + OD- + OD- = AlOTODOD + 3OH-
-Al(OH)3 + OT- + OD- + [18O]H- = AlOTOD[18O]H + 3OH-
-Al(OH)3 + OT- + OD- + [18O]D- = AlOTOD[18O]D + 3OH-
-Al(OH)3 + OT- + [18O]H- + OH- = AlOT[18O]HOH + 3OH-
-Al(OH)3 + OT- + [18O]H- + OD- = AlOT[18O]HOD + 3OH-
-Al(OH)3 + OT- + [18O]H- + [18O]H- = AlOT[18O]H[18O]H + 3OH-
-Al(OH)3 + OT- + [18O]H- + [18O]D- = AlOT[18O]H[18O]D + 3OH-
-Al(OH)3 + OT- + [18O]D- + OH- = AlOT[18O]DOH + 3OH-
-Al(OH)3 + OT- + [18O]D- + OD- = AlOT[18O]DOD + 3OH-
-Al(OH)3 + OT- + [18O]D- + [18O]H- = AlOT[18O]D[18O]H + 3OH-
-Al(OH)3 + [18O]H- + OH- + OH- = Al[18O]HOHOH + 3OH-
-Al(OH)3 + [18O]H- + OH- + OD- = Al[18O]HOHOD + 3OH-
-Al(OH)3 + [18O]H- + OH- + OT- = Al[18O]HOHOT + 3OH-
-Al(OH)3 + [18O]H- + OH- + [18O]H- = Al[18O]HOH[18O]H + 3OH-
-Al(OH)3 + [18O]H- + OH- + [18O]D- = Al[18O]HOH[18O]D + 3OH-
-Al(OH)3 + [18O]H- + OH- + [18O]T- = Al[18O]HOH[18O]T + 3OH-
-Al(OH)3 + [18O]H- + OD- + OH- = Al[18O]HODOH + 3OH-
-Al(OH)3 + [18O]H- + OD- + OD- = Al[18O]HODOD + 3OH-
-Al(OH)3 + [18O]H- + OD- + OT- = Al[18O]HODOT + 3OH-
-Al(OH)3 + [18O]H- + OD- + [18O]H- = Al[18O]HOD[18O]H + 3OH-
-Al(OH)3 + [18O]H- + OD- + [18O]D- = Al[18O]HOD[18O]D + 3OH-
-Al(OH)3 + [18O]H- + OD- + [18O]T- = Al[18O]HOD[18O]T + 3OH-
-Al(OH)3 + [18O]H- + OT- + OH- = Al[18O]HOTOH + 3OH-
-Al(OH)3 + [18O]H- + OT- + OD- = Al[18O]HOTOD + 3OH-
-Al(OH)3 + [18O]H- + OT- + [18O]H- = Al[18O]HOT[18O]H + 3OH-
-Al(OH)3 + [18O]H- + OT- + [18O]D- = Al[18O]HOT[18O]D + 3OH-
-Al(OH)3 + [18O]H- + [18O]H- + OH- = Al[18O]H[18O]HOH + 3OH-
-Al(OH)3 + [18O]H- + [18O]H- + OD- = Al[18O]H[18O]HOD + 3OH-
-Al(OH)3 + [18O]H- + [18O]H- + OT- = Al[18O]H[18O]HOT + 3OH-
-Al(OH)3 + [18O]H- + [18O]D- + OH- = Al[18O]H[18O]DOH + 3OH-
-Al(OH)3 + [18O]H- + [18O]D- + OD- = Al[18O]H[18O]DOD + 3OH-
-Al(OH)3 + [18O]H- + [18O]D- + OT- = Al[18O]H[18O]DOT + 3OH-
-Al(OH)3 + [18O]H- + [18O]T- + OH- = Al[18O]H[18O]TOH + 3OH-
-Al(OH)3 + [18O]H- + [18O]T- + OD- = Al[18O]H[18O]TOD + 3OH-
-Al(OH)3 + [18O]D- + OH- + OH- = Al[18O]DOHOH + 3OH-
-Al(OH)3 + [18O]D- + OH- + OD- = Al[18O]DOHOD + 3OH-
-Al(OH)3 + [18O]D- + OH- + OT- = Al[18O]DOHOT + 3OH-
-Al(OH)3 + [18O]D- + OH- + [18O]H- = Al[18O]DOH[18O]H + 3OH-
-Al(OH)3 + [18O]D- + OH- + [18O]D- = Al[18O]DOH[18O]D + 3OH-
-Al(OH)3 + [18O]D- + OH- + [18O]T- = Al[18O]DOH[18O]T + 3OH-
-Al(OH)3 + [18O]D- + OD- + OH- = Al[18O]DODOH + 3OH-
-Al(OH)3 + [18O]D- + OD- + OT- = Al[18O]DODOT + 3OH-
-Al(OH)3 + [18O]D- + OD- + [18O]H- = Al[18O]DOD[18O]H + 3OH-
-Al(OH)3 + [18O]D- + OT- + OH- = Al[18O]DOTOH + 3OH-
-Al(OH)3 + [18O]D- + OT- + OD- = Al[18O]DOTOD + 3OH-
-Al(OH)3 + [18O]D- + OT- + [18O]H- = Al[18O]DOT[18O]H + 3OH-
-Al(OH)3 + [18O]D- + [18O]H- + OH- = Al[18O]D[18O]HOH + 3OH-
-Al(OH)3 + [18O]D- + [18O]H- + OD- = Al[18O]D[18O]HOD + 3OH-
-Al(OH)3 + [18O]D- + [18O]H- + OT- = Al[18O]D[18O]HOT + 3OH-
-Al(OH)3 + [18O]D- + [18O]D- + OH- = Al[18O]D[18O]DOH + 3OH-
-Al(OH)3 + [18O]D- + [18O]T- + OH- = Al[18O]D[18O]TOH + 3OH-
-Al(OH)3 + [18O]T- + OH- + OH- = Al[18O]TOHOH + 3OH-
-Al(OH)3 + [18O]T- + OH- + OD- = Al[18O]TOHOD + 3OH-
-Al(OH)3 + [18O]T- + OH- + [18O]H- = Al[18O]TOH[18O]H + 3OH-
-Al(OH)3 + [18O]T- + OH- + [18O]D- = Al[18O]TOH[18O]D + 3OH-
-Al(OH)3 + [18O]T- + OD- + OH- = Al[18O]TODOH + 3OH-
-Al(OH)3 + [18O]T- + OD- + OD- = Al[18O]TODOD + 3OH-
-Al(OH)3 + [18O]T- + OD- + [18O]H- = Al[18O]TOD[18O]H + 3OH-
-Al(OH)3 + [18O]T- + [18O]H- + OH- = Al[18O]T[18O]HOH + 3OH-
-Al(OH)3 + [18O]T- + [18O]H- + OD- = Al[18O]T[18O]HOD + 3OH-
-Al(OH)3 + [18O]T- + [18O]D- + OH- = Al[18O]T[18O]DOH + 3OH-
+Al(OH)3 + OH- + OH- + OD- = AlOHOHOD + 3 OH-
+Al(OH)3 + OH- + OH- + OT- = AlOHOHOT + 3 OH-
+Al(OH)3 + OH- + OH- + [18O]H- = AlOHOH[18O]H + 3 OH-
+Al(OH)3 + OH- + OH- + [18O]D- = AlOHOH[18O]D + 3 OH-
+Al(OH)3 + OH- + OH- + [18O]T- = AlOHOH[18O]T + 3 OH-
+Al(OH)3 + OH- + OD- + OH- = AlOHODOH + 3 OH-
+Al(OH)3 + OH- + OD- + OD- = AlOHODOD + 3 OH-
+Al(OH)3 + OH- + OD- + OT- = AlOHODOT + 3 OH-
+Al(OH)3 + OH- + OD- + [18O]H- = AlOHOD[18O]H + 3 OH-
+Al(OH)3 + OH- + OD- + [18O]D- = AlOHOD[18O]D + 3 OH-
+Al(OH)3 + OH- + OD- + [18O]T- = AlOHOD[18O]T + 3 OH-
+Al(OH)3 + OH- + OT- + OH- = AlOHOTOH + 3 OH-
+Al(OH)3 + OH- + OT- + OD- = AlOHOTOD + 3 OH-
+Al(OH)3 + OH- + OT- + [18O]H- = AlOHOT[18O]H + 3 OH-
+Al(OH)3 + OH- + OT- + [18O]D- = AlOHOT[18O]D + 3 OH-
+Al(OH)3 + OH- + [18O]H- + OH- = AlOH[18O]HOH + 3 OH-
+Al(OH)3 + OH- + [18O]H- + OD- = AlOH[18O]HOD + 3 OH-
+Al(OH)3 + OH- + [18O]H- + OT- = AlOH[18O]HOT + 3 OH-
+Al(OH)3 + OH- + [18O]H- + [18O]H- = AlOH[18O]H[18O]H + 3 OH-
+Al(OH)3 + OH- + [18O]H- + [18O]D- = AlOH[18O]H[18O]D + 3 OH-
+Al(OH)3 + OH- + [18O]H- + [18O]T- = AlOH[18O]H[18O]T + 3 OH-
+Al(OH)3 + OH- + [18O]D- + OH- = AlOH[18O]DOH + 3 OH-
+Al(OH)3 + OH- + [18O]D- + OD- = AlOH[18O]DOD + 3 OH-
+Al(OH)3 + OH- + [18O]D- + OT- = AlOH[18O]DOT + 3 OH-
+Al(OH)3 + OH- + [18O]D- + [18O]H- = AlOH[18O]D[18O]H + 3 OH-
+Al(OH)3 + OH- + [18O]D- + [18O]D- = AlOH[18O]D[18O]D + 3 OH-
+Al(OH)3 + OH- + [18O]D- + [18O]T- = AlOH[18O]D[18O]T + 3 OH-
+Al(OH)3 + OH- + [18O]T- + OH- = AlOH[18O]TOH + 3 OH-
+Al(OH)3 + OH- + [18O]T- + OD- = AlOH[18O]TOD + 3 OH-
+Al(OH)3 + OH- + [18O]T- + [18O]H- = AlOH[18O]T[18O]H + 3 OH-
+Al(OH)3 + OH- + [18O]T- + [18O]D- = AlOH[18O]T[18O]D + 3 OH-
+Al(OH)3 + OD- + OH- + OH- = AlODOHOH + 3 OH-
+Al(OH)3 + OD- + OH- + OD- = AlODOHOD + 3 OH-
+Al(OH)3 + OD- + OH- + OT- = AlODOHOT + 3 OH-
+Al(OH)3 + OD- + OH- + [18O]H- = AlODOH[18O]H + 3 OH-
+Al(OH)3 + OD- + OH- + [18O]D- = AlODOH[18O]D + 3 OH-
+Al(OH)3 + OD- + OH- + [18O]T- = AlODOH[18O]T + 3 OH-
+Al(OH)3 + OD- + OD- + OH- = AlODODOH + 3 OH-
+Al(OH)3 + OD- + OD- + OT- = AlODODOT + 3 OH-
+Al(OH)3 + OD- + OD- + [18O]H- = AlODOD[18O]H + 3 OH-
+Al(OH)3 + OD- + OD- + [18O]T- = AlODOD[18O]T + 3 OH-
+Al(OH)3 + OD- + OT- + OH- = AlODOTOH + 3 OH-
+Al(OH)3 + OD- + OT- + OD- = AlODOTOD + 3 OH-
+Al(OH)3 + OD- + OT- + [18O]H- = AlODOT[18O]H + 3 OH-
+Al(OH)3 + OD- + OT- + [18O]D- = AlODOT[18O]D + 3 OH-
+Al(OH)3 + OD- + [18O]H- + OH- = AlOD[18O]HOH + 3 OH-
+Al(OH)3 + OD- + [18O]H- + OD- = AlOD[18O]HOD + 3 OH-
+Al(OH)3 + OD- + [18O]H- + OT- = AlOD[18O]HOT + 3 OH-
+Al(OH)3 + OD- + [18O]H- + [18O]H- = AlOD[18O]H[18O]H + 3 OH-
+Al(OH)3 + OD- + [18O]H- + [18O]D- = AlOD[18O]H[18O]D + 3 OH-
+Al(OH)3 + OD- + [18O]H- + [18O]T- = AlOD[18O]H[18O]T + 3 OH-
+Al(OH)3 + OD- + [18O]D- + OH- = AlOD[18O]DOH + 3 OH-
+Al(OH)3 + OD- + [18O]D- + OT- = AlOD[18O]DOT + 3 OH-
+Al(OH)3 + OD- + [18O]D- + [18O]H- = AlOD[18O]D[18O]H + 3 OH-
+Al(OH)3 + OD- + [18O]T- + OH- = AlOD[18O]TOH + 3 OH-
+Al(OH)3 + OD- + [18O]T- + OD- = AlOD[18O]TOD + 3 OH-
+Al(OH)3 + OD- + [18O]T- + [18O]H- = AlOD[18O]T[18O]H + 3 OH-
+Al(OH)3 + OT- + OH- + OH- = AlOTOHOH + 3 OH-
+Al(OH)3 + OT- + OH- + OD- = AlOTOHOD + 3 OH-
+Al(OH)3 + OT- + OH- + [18O]H- = AlOTOH[18O]H + 3 OH-
+Al(OH)3 + OT- + OH- + [18O]D- = AlOTOH[18O]D + 3 OH-
+Al(OH)3 + OT- + OD- + OH- = AlOTODOH + 3 OH-
+Al(OH)3 + OT- + OD- + OD- = AlOTODOD + 3 OH-
+Al(OH)3 + OT- + OD- + [18O]H- = AlOTOD[18O]H + 3 OH-
+Al(OH)3 + OT- + OD- + [18O]D- = AlOTOD[18O]D + 3 OH-
+Al(OH)3 + OT- + [18O]H- + OH- = AlOT[18O]HOH + 3 OH-
+Al(OH)3 + OT- + [18O]H- + OD- = AlOT[18O]HOD + 3 OH-
+Al(OH)3 + OT- + [18O]H- + [18O]H- = AlOT[18O]H[18O]H + 3 OH-
+Al(OH)3 + OT- + [18O]H- + [18O]D- = AlOT[18O]H[18O]D + 3 OH-
+Al(OH)3 + OT- + [18O]D- + OH- = AlOT[18O]DOH + 3 OH-
+Al(OH)3 + OT- + [18O]D- + OD- = AlOT[18O]DOD + 3 OH-
+Al(OH)3 + OT- + [18O]D- + [18O]H- = AlOT[18O]D[18O]H + 3 OH-
+Al(OH)3 + [18O]H- + OH- + OH- = Al[18O]HOHOH + 3 OH-
+Al(OH)3 + [18O]H- + OH- + OD- = Al[18O]HOHOD + 3 OH-
+Al(OH)3 + [18O]H- + OH- + OT- = Al[18O]HOHOT + 3 OH-
+Al(OH)3 + [18O]H- + OH- + [18O]H- = Al[18O]HOH[18O]H + 3 OH-
+Al(OH)3 + [18O]H- + OH- + [18O]D- = Al[18O]HOH[18O]D + 3 OH-
+Al(OH)3 + [18O]H- + OH- + [18O]T- = Al[18O]HOH[18O]T + 3 OH-
+Al(OH)3 + [18O]H- + OD- + OH- = Al[18O]HODOH + 3 OH-
+Al(OH)3 + [18O]H- + OD- + OD- = Al[18O]HODOD + 3 OH-
+Al(OH)3 + [18O]H- + OD- + OT- = Al[18O]HODOT + 3 OH-
+Al(OH)3 + [18O]H- + OD- + [18O]H- = Al[18O]HOD[18O]H + 3 OH-
+Al(OH)3 + [18O]H- + OD- + [18O]D- = Al[18O]HOD[18O]D + 3 OH-
+Al(OH)3 + [18O]H- + OD- + [18O]T- = Al[18O]HOD[18O]T + 3 OH-
+Al(OH)3 + [18O]H- + OT- + OH- = Al[18O]HOTOH + 3 OH-
+Al(OH)3 + [18O]H- + OT- + OD- = Al[18O]HOTOD + 3 OH-
+Al(OH)3 + [18O]H- + OT- + [18O]H- = Al[18O]HOT[18O]H + 3 OH-
+Al(OH)3 + [18O]H- + OT- + [18O]D- = Al[18O]HOT[18O]D + 3 OH-
+Al(OH)3 + [18O]H- + [18O]H- + OH- = Al[18O]H[18O]HOH + 3 OH-
+Al(OH)3 + [18O]H- + [18O]H- + OD- = Al[18O]H[18O]HOD + 3 OH-
+Al(OH)3 + [18O]H- + [18O]H- + OT- = Al[18O]H[18O]HOT + 3 OH-
+Al(OH)3 + [18O]H- + [18O]D- + OH- = Al[18O]H[18O]DOH + 3 OH-
+Al(OH)3 + [18O]H- + [18O]D- + OD- = Al[18O]H[18O]DOD + 3 OH-
+Al(OH)3 + [18O]H- + [18O]D- + OT- = Al[18O]H[18O]DOT + 3 OH-
+Al(OH)3 + [18O]H- + [18O]T- + OH- = Al[18O]H[18O]TOH + 3 OH-
+Al(OH)3 + [18O]H- + [18O]T- + OD- = Al[18O]H[18O]TOD + 3 OH-
+Al(OH)3 + [18O]D- + OH- + OH- = Al[18O]DOHOH + 3 OH-
+Al(OH)3 + [18O]D- + OH- + OD- = Al[18O]DOHOD + 3 OH-
+Al(OH)3 + [18O]D- + OH- + OT- = Al[18O]DOHOT + 3 OH-
+Al(OH)3 + [18O]D- + OH- + [18O]H- = Al[18O]DOH[18O]H + 3 OH-
+Al(OH)3 + [18O]D- + OH- + [18O]D- = Al[18O]DOH[18O]D + 3 OH-
+Al(OH)3 + [18O]D- + OH- + [18O]T- = Al[18O]DOH[18O]T + 3 OH-
+Al(OH)3 + [18O]D- + OD- + OH- = Al[18O]DODOH + 3 OH-
+Al(OH)3 + [18O]D- + OD- + OT- = Al[18O]DODOT + 3 OH-
+Al(OH)3 + [18O]D- + OD- + [18O]H- = Al[18O]DOD[18O]H + 3 OH-
+Al(OH)3 + [18O]D- + OT- + OH- = Al[18O]DOTOH + 3 OH-
+Al(OH)3 + [18O]D- + OT- + OD- = Al[18O]DOTOD + 3 OH-
+Al(OH)3 + [18O]D- + OT- + [18O]H- = Al[18O]DOT[18O]H + 3 OH-
+Al(OH)3 + [18O]D- + [18O]H- + OH- = Al[18O]D[18O]HOH + 3 OH-
+Al(OH)3 + [18O]D- + [18O]H- + OD- = Al[18O]D[18O]HOD + 3 OH-
+Al(OH)3 + [18O]D- + [18O]H- + OT- = Al[18O]D[18O]HOT + 3 OH-
+Al(OH)3 + [18O]D- + [18O]D- + OH- = Al[18O]D[18O]DOH + 3 OH-
+Al(OH)3 + [18O]D- + [18O]T- + OH- = Al[18O]D[18O]TOH + 3 OH-
+Al(OH)3 + [18O]T- + OH- + OH- = Al[18O]TOHOH + 3 OH-
+Al(OH)3 + [18O]T- + OH- + OD- = Al[18O]TOHOD + 3 OH-
+Al(OH)3 + [18O]T- + OH- + [18O]H- = Al[18O]TOH[18O]H + 3 OH-
+Al(OH)3 + [18O]T- + OH- + [18O]D- = Al[18O]TOH[18O]D + 3 OH-
+Al(OH)3 + [18O]T- + OD- + OH- = Al[18O]TODOH + 3 OH-
+Al(OH)3 + [18O]T- + OD- + OD- = Al[18O]TODOD + 3 OH-
+Al(OH)3 + [18O]T- + OD- + [18O]H- = Al[18O]TOD[18O]H + 3 OH-
+Al(OH)3 + [18O]T- + [18O]H- + OH- = Al[18O]T[18O]HOH + 3 OH-
+Al(OH)3 + [18O]T- + [18O]H- + OD- = Al[18O]T[18O]HOD + 3 OH-
+Al(OH)3 + [18O]T- + [18O]D- + OH- = Al[18O]T[18O]DOH + 3 OH-
 #
 # Added Al(OH)4- reactions 16Dec09
 # Revised 17Dec09, limited the number of species
 #
-Al(OH)4- + OH- + OH- + OH- + OD- = AlOHOHOHOD- + 4OH-
-Al(OH)4- + OH- + OH- + OH- + OT- = AlOHOHOHOT- + 4OH-
-Al(OH)4- + OH- + OH- + OH- + [18O]H- = AlOHOHOH[18O]H- + 4OH-
-Al(OH)4- + OH- + OH- + OH- + [18O]D- = AlOHOHOH[18O]D- + 4OH-
-Al(OH)4- + OH- + OH- + OH- + [18O]T- = AlOHOHOH[18O]T- + 4OH-
-Al(OH)4- + OH- + OH- + OD- + OH- = AlOHOHODOH- + 4OH-
-Al(OH)4- + OH- + OH- + OD- + OD- = AlOHOHODOD- + 4OH-
-Al(OH)4- + OH- + OH- + OD- + OT- = AlOHOHODOT- + 4OH-
-Al(OH)4- + OH- + OH- + OD- + [18O]H- = AlOHOHOD[18O]H- + 4OH-
-Al(OH)4- + OH- + OH- + OD- + [18O]D- = AlOHOHOD[18O]D- + 4OH-
-Al(OH)4- + OH- + OH- + OD- + [18O]T- = AlOHOHOD[18O]T- + 4OH-
-Al(OH)4- + OH- + OH- + OT- + OH- = AlOHOHOTOH- + 4OH-
-Al(OH)4- + OH- + OH- + OT- + OD- = AlOHOHOTOD- + 4OH-
-Al(OH)4- + OH- + OH- + OT- + [18O]H- = AlOHOHOT[18O]H- + 4OH-
-Al(OH)4- + OH- + OH- + OT- + [18O]D- = AlOHOHOT[18O]D- + 4OH-
-Al(OH)4- + OH- + OH- + [18O]H- + OH- = AlOHOH[18O]HOH- + 4OH-
-Al(OH)4- + OH- + OH- + [18O]H- + OD- = AlOHOH[18O]HOD- + 4OH-
-Al(OH)4- + OH- + OH- + [18O]H- + OT- = AlOHOH[18O]HOT- + 4OH-
-Al(OH)4- + OH- + OH- + [18O]H- + [18O]H- = AlOHOH[18O]H[18O]H- + 4OH-
-Al(OH)4- + OH- + OH- + [18O]H- + [18O]D- = AlOHOH[18O]H[18O]D- + 4OH-
-Al(OH)4- + OH- + OH- + [18O]H- + [18O]T- = AlOHOH[18O]H[18O]T- + 4OH-
-Al(OH)4- + OH- + OH- + [18O]D- + OH- = AlOHOH[18O]DOH- + 4OH-
-Al(OH)4- + OH- + OH- + [18O]D- + OD- = AlOHOH[18O]DOD- + 4OH-
-Al(OH)4- + OH- + OH- + [18O]D- + OT- = AlOHOH[18O]DOT- + 4OH-
-Al(OH)4- + OH- + OH- + [18O]D- + [18O]H- = AlOHOH[18O]D[18O]H- + 4OH-
-Al(OH)4- + OH- + OH- + [18O]D- + [18O]D- = AlOHOH[18O]D[18O]D- + 4OH-
-Al(OH)4- + OH- + OH- + [18O]D- + [18O]T- = AlOHOH[18O]D[18O]T- + 4OH-
-Al(OH)4- + OH- + OH- + [18O]T- + OH- = AlOHOH[18O]TOH- + 4OH-
-Al(OH)4- + OH- + OH- + [18O]T- + OD- = AlOHOH[18O]TOD- + 4OH-
-Al(OH)4- + OH- + OH- + [18O]T- + [18O]H- = AlOHOH[18O]T[18O]H- + 4OH-
-Al(OH)4- + OH- + OH- + [18O]T- + [18O]D- = AlOHOH[18O]T[18O]D- + 4OH-
-Al(OH)4- + OH- + OD- + OH- + OH- = AlOHODOHOH- + 4OH-
-Al(OH)4- + OH- + OD- + OH- + OD- = AlOHODOHOD- + 4OH-
-Al(OH)4- + OH- + OD- + OH- + OT- = AlOHODOHOT- + 4OH-
-Al(OH)4- + OH- + OD- + OH- + [18O]H- = AlOHODOH[18O]H- + 4OH-
-Al(OH)4- + OH- + OD- + OH- + [18O]D- = AlOHODOH[18O]D- + 4OH-
-Al(OH)4- + OH- + OD- + OH- + [18O]T- = AlOHODOH[18O]T- + 4OH-
-Al(OH)4- + OH- + OD- + OD- + OH- = AlOHODODOH- + 4OH-
-Al(OH)4- + OH- + OD- + OD- + OT- = AlOHODODOT- + 4OH-
-Al(OH)4- + OH- + OD- + OD- + [18O]H- = AlOHODOD[18O]H- + 4OH-
-Al(OH)4- + OH- + OD- + OD- + [18O]T- = AlOHODOD[18O]T- + 4OH-
-Al(OH)4- + OH- + OD- + OT- + OH- = AlOHODOTOH- + 4OH-
-Al(OH)4- + OH- + OD- + OT- + OD- = AlOHODOTOD- + 4OH-
-Al(OH)4- + OH- + OD- + OT- + [18O]H- = AlOHODOT[18O]H- + 4OH-
-Al(OH)4- + OH- + OD- + OT- + [18O]D- = AlOHODOT[18O]D- + 4OH-
-Al(OH)4- + OH- + OD- + [18O]H- + OH- = AlOHOD[18O]HOH- + 4OH-
-Al(OH)4- + OH- + OD- + [18O]H- + OD- = AlOHOD[18O]HOD- + 4OH-
-Al(OH)4- + OH- + OD- + [18O]H- + OT- = AlOHOD[18O]HOT- + 4OH-
-Al(OH)4- + OH- + OD- + [18O]H- + [18O]H- = AlOHOD[18O]H[18O]H- + 4OH-
-Al(OH)4- + OH- + OD- + [18O]H- + [18O]D- = AlOHOD[18O]H[18O]D- + 4OH-
-Al(OH)4- + OH- + OD- + [18O]H- + [18O]T- = AlOHOD[18O]H[18O]T- + 4OH-
-Al(OH)4- + OH- + OD- + [18O]D- + OH- = AlOHOD[18O]DOH- + 4OH-
-Al(OH)4- + OH- + OD- + [18O]D- + OT- = AlOHOD[18O]DOT- + 4OH-
-Al(OH)4- + OH- + OD- + [18O]D- + [18O]H- = AlOHOD[18O]D[18O]H- + 4OH-
-Al(OH)4- + OH- + OD- + [18O]T- + OH- = AlOHOD[18O]TOH- + 4OH-
-Al(OH)4- + OH- + OD- + [18O]T- + OD- = AlOHOD[18O]TOD- + 4OH-
-Al(OH)4- + OH- + OD- + [18O]T- + [18O]H- = AlOHOD[18O]T[18O]H- + 4OH-
-Al(OH)4- + OH- + OT- + OH- + OH- = AlOHOTOHOH- + 4OH-
-Al(OH)4- + OH- + OT- + OH- + OD- = AlOHOTOHOD- + 4OH-
-Al(OH)4- + OH- + OT- + OH- + [18O]H- = AlOHOTOH[18O]H- + 4OH-
-Al(OH)4- + OH- + OT- + OH- + [18O]D- = AlOHOTOH[18O]D- + 4OH-
-Al(OH)4- + OH- + OT- + OD- + OH- = AlOHOTODOH- + 4OH-
-Al(OH)4- + OH- + OT- + OD- + OD- = AlOHOTODOD- + 4OH-
-Al(OH)4- + OH- + OT- + OD- + [18O]H- = AlOHOTOD[18O]H- + 4OH-
-Al(OH)4- + OH- + OT- + OD- + [18O]D- = AlOHOTOD[18O]D- + 4OH-
-Al(OH)4- + OH- + OT- + [18O]H- + OH- = AlOHOT[18O]HOH- + 4OH-
-Al(OH)4- + OH- + OT- + [18O]H- + OD- = AlOHOT[18O]HOD- + 4OH-
-Al(OH)4- + OH- + OT- + [18O]H- + [18O]H- = AlOHOT[18O]H[18O]H- + 4OH-
-Al(OH)4- + OH- + OT- + [18O]H- + [18O]D- = AlOHOT[18O]H[18O]D- + 4OH-
-Al(OH)4- + OH- + OT- + [18O]D- + OH- = AlOHOT[18O]DOH- + 4OH-
-Al(OH)4- + OH- + OT- + [18O]D- + OD- = AlOHOT[18O]DOD- + 4OH-
-Al(OH)4- + OH- + OT- + [18O]D- + [18O]H- = AlOHOT[18O]D[18O]H- + 4OH-
-Al(OH)4- + OH- + [18O]H- + OH- + OH- = AlOH[18O]HOHOH- + 4OH-
-Al(OH)4- + OH- + [18O]H- + OH- + OD- = AlOH[18O]HOHOD- + 4OH-
-Al(OH)4- + OH- + [18O]H- + OH- + OT- = AlOH[18O]HOHOT- + 4OH-
-Al(OH)4- + OH- + [18O]H- + OH- + [18O]H- = AlOH[18O]HOH[18O]H- + 4OH-
-Al(OH)4- + OH- + [18O]H- + OH- + [18O]D- = AlOH[18O]HOH[18O]D- + 4OH-
-Al(OH)4- + OH- + [18O]H- + OH- + [18O]T- = AlOH[18O]HOH[18O]T- + 4OH-
-Al(OH)4- + OH- + [18O]H- + OD- + OH- = AlOH[18O]HODOH- + 4OH-
-Al(OH)4- + OH- + [18O]H- + OD- + OD- = AlOH[18O]HODOD- + 4OH-
-Al(OH)4- + OH- + [18O]H- + OD- + OT- = AlOH[18O]HODOT- + 4OH-
-Al(OH)4- + OH- + [18O]H- + OD- + [18O]H- = AlOH[18O]HOD[18O]H- + 4OH-
-Al(OH)4- + OH- + [18O]H- + OD- + [18O]D- = AlOH[18O]HOD[18O]D- + 4OH-
-Al(OH)4- + OH- + [18O]H- + OD- + [18O]T- = AlOH[18O]HOD[18O]T- + 4OH-
-Al(OH)4- + OH- + [18O]H- + OT- + OH- = AlOH[18O]HOTOH- + 4OH-
-Al(OH)4- + OH- + [18O]H- + OT- + OD- = AlOH[18O]HOTOD- + 4OH-
-Al(OH)4- + OH- + [18O]H- + OT- + [18O]H- = AlOH[18O]HOT[18O]H- + 4OH-
-Al(OH)4- + OH- + [18O]H- + OT- + [18O]D- = AlOH[18O]HOT[18O]D- + 4OH-
-Al(OH)4- + OH- + [18O]H- + [18O]H- + OH- = AlOH[18O]H[18O]HOH- + 4OH-
-Al(OH)4- + OH- + [18O]H- + [18O]H- + OD- = AlOH[18O]H[18O]HOD- + 4OH-
-Al(OH)4- + OH- + [18O]H- + [18O]H- + OT- = AlOH[18O]H[18O]HOT- + 4OH-
-Al(OH)4- + OH- + [18O]H- + [18O]D- + OH- = AlOH[18O]H[18O]DOH- + 4OH-
-Al(OH)4- + OH- + [18O]H- + [18O]D- + OD- = AlOH[18O]H[18O]DOD- + 4OH-
-Al(OH)4- + OH- + [18O]H- + [18O]D- + OT- = AlOH[18O]H[18O]DOT- + 4OH-
-Al(OH)4- + OH- + [18O]H- + [18O]T- + OH- = AlOH[18O]H[18O]TOH- + 4OH-
-Al(OH)4- + OH- + [18O]H- + [18O]T- + OD- = AlOH[18O]H[18O]TOD- + 4OH-
-Al(OH)4- + OH- + [18O]D- + OH- + OH- = AlOH[18O]DOHOH- + 4OH-
-Al(OH)4- + OH- + [18O]D- + OH- + OD- = AlOH[18O]DOHOD- + 4OH-
-Al(OH)4- + OH- + [18O]D- + OH- + OT- = AlOH[18O]DOHOT- + 4OH-
-Al(OH)4- + OH- + [18O]D- + OH- + [18O]H- = AlOH[18O]DOH[18O]H- + 4OH-
-Al(OH)4- + OH- + [18O]D- + OH- + [18O]D- = AlOH[18O]DOH[18O]D- + 4OH-
-Al(OH)4- + OH- + [18O]D- + OH- + [18O]T- = AlOH[18O]DOH[18O]T- + 4OH-
-Al(OH)4- + OH- + [18O]D- + OD- + OH- = AlOH[18O]DODOH- + 4OH-
-Al(OH)4- + OH- + [18O]D- + OD- + OT- = AlOH[18O]DODOT- + 4OH-
-Al(OH)4- + OH- + [18O]D- + OD- + [18O]H- = AlOH[18O]DOD[18O]H- + 4OH-
-Al(OH)4- + OH- + [18O]D- + OT- + OH- = AlOH[18O]DOTOH- + 4OH-
-Al(OH)4- + OH- + [18O]D- + OT- + OD- = AlOH[18O]DOTOD- + 4OH-
-Al(OH)4- + OH- + [18O]D- + OT- + [18O]H- = AlOH[18O]DOT[18O]H- + 4OH-
-Al(OH)4- + OH- + [18O]D- + [18O]H- + OH- = AlOH[18O]D[18O]HOH- + 4OH-
-Al(OH)4- + OH- + [18O]D- + [18O]H- + OD- = AlOH[18O]D[18O]HOD- + 4OH-
-Al(OH)4- + OH- + [18O]D- + [18O]H- + OT- = AlOH[18O]D[18O]HOT- + 4OH-
-Al(OH)4- + OH- + [18O]D- + [18O]D- + OH- = AlOH[18O]D[18O]DOH- + 4OH-
-Al(OH)4- + OH- + [18O]D- + [18O]T- + OH- = AlOH[18O]D[18O]TOH- + 4OH-
-Al(OH)4- + OH- + [18O]T- + OH- + OH- = AlOH[18O]TOHOH- + 4OH-
-Al(OH)4- + OH- + [18O]T- + OH- + OD- = AlOH[18O]TOHOD- + 4OH-
-Al(OH)4- + OH- + [18O]T- + OH- + [18O]H- = AlOH[18O]TOH[18O]H- + 4OH-
-Al(OH)4- + OH- + [18O]T- + OH- + [18O]D- = AlOH[18O]TOH[18O]D- + 4OH-
-Al(OH)4- + OH- + [18O]T- + OD- + OH- = AlOH[18O]TODOH- + 4OH-
-Al(OH)4- + OH- + [18O]T- + OD- + OD- = AlOH[18O]TODOD- + 4OH-
-Al(OH)4- + OH- + [18O]T- + OD- + [18O]H- = AlOH[18O]TOD[18O]H- + 4OH-
-Al(OH)4- + OH- + [18O]T- + [18O]H- + OH- = AlOH[18O]T[18O]HOH- + 4OH-
-Al(OH)4- + OH- + [18O]T- + [18O]H- + OD- = AlOH[18O]T[18O]HOD- + 4OH-
-Al(OH)4- + OH- + [18O]T- + [18O]D- + OH- = AlOH[18O]T[18O]DOH- + 4OH-
-Al(OH)4- + OD- + OH- + OH- + OH- = AlODOHOHOH- + 4OH-
-Al(OH)4- + OD- + OH- + OH- + OD- = AlODOHOHOD- + 4OH-
-Al(OH)4- + OD- + OH- + OH- + OT- = AlODOHOHOT- + 4OH-
-Al(OH)4- + OD- + OH- + OH- + [18O]H- = AlODOHOH[18O]H- + 4OH-
-Al(OH)4- + OD- + OH- + OH- + [18O]D- = AlODOHOH[18O]D- + 4OH-
-Al(OH)4- + OD- + OH- + OH- + [18O]T- = AlODOHOH[18O]T- + 4OH-
-Al(OH)4- + OD- + OH- + OD- + OH- = AlODOHODOH- + 4OH-
-Al(OH)4- + OD- + OH- + OD- + OT- = AlODOHODOT- + 4OH-
-Al(OH)4- + OD- + OH- + OD- + [18O]H- = AlODOHOD[18O]H- + 4OH-
-Al(OH)4- + OD- + OH- + OD- + [18O]T- = AlODOHOD[18O]T- + 4OH-
-Al(OH)4- + OD- + OH- + OT- + OH- = AlODOHOTOH- + 4OH-
-Al(OH)4- + OD- + OH- + OT- + OD- = AlODOHOTOD- + 4OH-
-Al(OH)4- + OD- + OH- + OT- + [18O]H- = AlODOHOT[18O]H- + 4OH-
-Al(OH)4- + OD- + OH- + OT- + [18O]D- = AlODOHOT[18O]D- + 4OH-
-Al(OH)4- + OD- + OH- + [18O]H- + OH- = AlODOH[18O]HOH- + 4OH-
-Al(OH)4- + OD- + OH- + [18O]H- + OD- = AlODOH[18O]HOD- + 4OH-
-Al(OH)4- + OD- + OH- + [18O]H- + OT- = AlODOH[18O]HOT- + 4OH-
-Al(OH)4- + OD- + OH- + [18O]H- + [18O]H- = AlODOH[18O]H[18O]H- + 4OH-
-Al(OH)4- + OD- + OH- + [18O]H- + [18O]D- = AlODOH[18O]H[18O]D- + 4OH-
-Al(OH)4- + OD- + OH- + [18O]H- + [18O]T- = AlODOH[18O]H[18O]T- + 4OH-
-Al(OH)4- + OD- + OH- + [18O]D- + OH- = AlODOH[18O]DOH- + 4OH-
-Al(OH)4- + OD- + OH- + [18O]D- + OT- = AlODOH[18O]DOT- + 4OH-
-Al(OH)4- + OD- + OH- + [18O]D- + [18O]H- = AlODOH[18O]D[18O]H- + 4OH-
-Al(OH)4- + OD- + OH- + [18O]T- + OH- = AlODOH[18O]TOH- + 4OH-
-Al(OH)4- + OD- + OH- + [18O]T- + OD- = AlODOH[18O]TOD- + 4OH-
-Al(OH)4- + OD- + OH- + [18O]T- + [18O]H- = AlODOH[18O]T[18O]H- + 4OH-
-Al(OH)4- + OD- + OD- + OH- + OH- = AlODODOHOH- + 4OH-
-Al(OH)4- + OD- + OD- + OH- + OT- = AlODODOHOT- + 4OH-
-Al(OH)4- + OD- + OD- + OH- + [18O]H- = AlODODOH[18O]H- + 4OH-
-Al(OH)4- + OD- + OD- + OH- + [18O]T- = AlODODOH[18O]T- + 4OH-
-Al(OH)4- + OD- + OD- + OT- + OH- = AlODODOTOH- + 4OH-
-Al(OH)4- + OD- + OD- + OT- + [18O]H- = AlODODOT[18O]H- + 4OH-
-Al(OH)4- + OD- + OD- + [18O]H- + OH- = AlODOD[18O]HOH- + 4OH-
-Al(OH)4- + OD- + OD- + [18O]H- + OT- = AlODOD[18O]HOT- + 4OH-
-Al(OH)4- + OD- + OD- + [18O]H- + [18O]H- = AlODOD[18O]H[18O]H- + 4OH-
-Al(OH)4- + OD- + OD- + [18O]T- + OH- = AlODOD[18O]TOH- + 4OH-
-Al(OH)4- + OD- + OT- + OH- + OH- = AlODOTOHOH- + 4OH-
-Al(OH)4- + OD- + OT- + OH- + OD- = AlODOTOHOD- + 4OH-
-Al(OH)4- + OD- + OT- + OH- + [18O]H- = AlODOTOH[18O]H- + 4OH-
-Al(OH)4- + OD- + OT- + OH- + [18O]D- = AlODOTOH[18O]D- + 4OH-
-Al(OH)4- + OD- + OT- + OD- + OH- = AlODOTODOH- + 4OH-
-Al(OH)4- + OD- + OT- + OD- + [18O]H- = AlODOTOD[18O]H- + 4OH-
-Al(OH)4- + OD- + OT- + [18O]H- + OH- = AlODOT[18O]HOH- + 4OH-
-Al(OH)4- + OD- + OT- + [18O]H- + OD- = AlODOT[18O]HOD- + 4OH-
-Al(OH)4- + OD- + OT- + [18O]H- + [18O]H- = AlODOT[18O]H[18O]H- + 4OH-
-Al(OH)4- + OD- + OT- + [18O]D- + OH- = AlODOT[18O]DOH- + 4OH-
-Al(OH)4- + OD- + [18O]H- + OH- + OH- = AlOD[18O]HOHOH- + 4OH-
-Al(OH)4- + OD- + [18O]H- + OH- + OD- = AlOD[18O]HOHOD- + 4OH-
-Al(OH)4- + OD- + [18O]H- + OH- + OT- = AlOD[18O]HOHOT- + 4OH-
-Al(OH)4- + OD- + [18O]H- + OH- + [18O]H- = AlOD[18O]HOH[18O]H- + 4OH-
-Al(OH)4- + OD- + [18O]H- + OH- + [18O]D- = AlOD[18O]HOH[18O]D- + 4OH-
-Al(OH)4- + OD- + [18O]H- + OH- + [18O]T- = AlOD[18O]HOH[18O]T- + 4OH-
-Al(OH)4- + OD- + [18O]H- + OD- + OH- = AlOD[18O]HODOH- + 4OH-
-Al(OH)4- + OD- + [18O]H- + OD- + OT- = AlOD[18O]HODOT- + 4OH-
-Al(OH)4- + OD- + [18O]H- + OD- + [18O]H- = AlOD[18O]HOD[18O]H- + 4OH-
-Al(OH)4- + OD- + [18O]H- + OT- + OH- = AlOD[18O]HOTOH- + 4OH-
-Al(OH)4- + OD- + [18O]H- + OT- + OD- = AlOD[18O]HOTOD- + 4OH-
-Al(OH)4- + OD- + [18O]H- + OT- + [18O]H- = AlOD[18O]HOT[18O]H- + 4OH-
-Al(OH)4- + OD- + [18O]H- + [18O]H- + OH- = AlOD[18O]H[18O]HOH- + 4OH-
-Al(OH)4- + OD- + [18O]H- + [18O]H- + OD- = AlOD[18O]H[18O]HOD- + 4OH-
-Al(OH)4- + OD- + [18O]H- + [18O]H- + OT- = AlOD[18O]H[18O]HOT- + 4OH-
-Al(OH)4- + OD- + [18O]H- + [18O]D- + OH- = AlOD[18O]H[18O]DOH- + 4OH-
-Al(OH)4- + OD- + [18O]H- + [18O]T- + OH- = AlOD[18O]H[18O]TOH- + 4OH-
-Al(OH)4- + OD- + [18O]D- + OH- + OH- = AlOD[18O]DOHOH- + 4OH-
-Al(OH)4- + OD- + [18O]D- + OH- + OT- = AlOD[18O]DOHOT- + 4OH-
-Al(OH)4- + OD- + [18O]D- + OH- + [18O]H- = AlOD[18O]DOH[18O]H- + 4OH-
-Al(OH)4- + OD- + [18O]D- + OT- + OH- = AlOD[18O]DOTOH- + 4OH-
-Al(OH)4- + OD- + [18O]D- + [18O]H- + OH- = AlOD[18O]D[18O]HOH- + 4OH-
-Al(OH)4- + OD- + [18O]T- + OH- + OH- = AlOD[18O]TOHOH- + 4OH-
-Al(OH)4- + OD- + [18O]T- + OH- + OD- = AlOD[18O]TOHOD- + 4OH-
-Al(OH)4- + OD- + [18O]T- + OH- + [18O]H- = AlOD[18O]TOH[18O]H- + 4OH-
-Al(OH)4- + OD- + [18O]T- + OD- + OH- = AlOD[18O]TODOH- + 4OH-
-Al(OH)4- + OD- + [18O]T- + [18O]H- + OH- = AlOD[18O]T[18O]HOH- + 4OH-
-Al(OH)4- + OT- + OH- + OH- + OH- = AlOTOHOHOH- + 4OH-
-Al(OH)4- + OT- + OH- + OH- + OD- = AlOTOHOHOD- + 4OH-
-Al(OH)4- + OT- + OH- + OH- + [18O]H- = AlOTOHOH[18O]H- + 4OH-
-Al(OH)4- + OT- + OH- + OH- + [18O]D- = AlOTOHOH[18O]D- + 4OH-
-Al(OH)4- + OT- + OH- + OD- + OH- = AlOTOHODOH- + 4OH-
-Al(OH)4- + OT- + OH- + OD- + OD- = AlOTOHODOD- + 4OH-
-Al(OH)4- + OT- + OH- + OD- + [18O]H- = AlOTOHOD[18O]H- + 4OH-
-Al(OH)4- + OT- + OH- + OD- + [18O]D- = AlOTOHOD[18O]D- + 4OH-
-Al(OH)4- + OT- + OH- + [18O]H- + OH- = AlOTOH[18O]HOH- + 4OH-
-Al(OH)4- + OT- + OH- + [18O]H- + OD- = AlOTOH[18O]HOD- + 4OH-
-Al(OH)4- + OT- + OH- + [18O]H- + [18O]H- = AlOTOH[18O]H[18O]H- + 4OH-
-Al(OH)4- + OT- + OH- + [18O]H- + [18O]D- = AlOTOH[18O]H[18O]D- + 4OH-
-Al(OH)4- + OT- + OH- + [18O]D- + OH- = AlOTOH[18O]DOH- + 4OH-
-Al(OH)4- + OT- + OH- + [18O]D- + OD- = AlOTOH[18O]DOD- + 4OH-
-Al(OH)4- + OT- + OH- + [18O]D- + [18O]H- = AlOTOH[18O]D[18O]H- + 4OH-
-Al(OH)4- + OT- + OD- + OH- + OH- = AlOTODOHOH- + 4OH-
-Al(OH)4- + OT- + OD- + OH- + OD- = AlOTODOHOD- + 4OH-
-Al(OH)4- + OT- + OD- + OH- + [18O]H- = AlOTODOH[18O]H- + 4OH-
-Al(OH)4- + OT- + OD- + OH- + [18O]D- = AlOTODOH[18O]D- + 4OH-
-Al(OH)4- + OT- + OD- + OD- + OH- = AlOTODODOH- + 4OH-
-Al(OH)4- + OT- + OD- + OD- + [18O]H- = AlOTODOD[18O]H- + 4OH-
-Al(OH)4- + OT- + OD- + [18O]H- + OH- = AlOTOD[18O]HOH- + 4OH-
-Al(OH)4- + OT- + OD- + [18O]H- + OD- = AlOTOD[18O]HOD- + 4OH-
-Al(OH)4- + OT- + OD- + [18O]H- + [18O]H- = AlOTOD[18O]H[18O]H- + 4OH-
-Al(OH)4- + OT- + OD- + [18O]D- + OH- = AlOTOD[18O]DOH- + 4OH-
-Al(OH)4- + OT- + [18O]H- + OH- + OH- = AlOT[18O]HOHOH- + 4OH-
-Al(OH)4- + OT- + [18O]H- + OH- + OD- = AlOT[18O]HOHOD- + 4OH-
-Al(OH)4- + OT- + [18O]H- + OH- + [18O]H- = AlOT[18O]HOH[18O]H- + 4OH-
-Al(OH)4- + OT- + [18O]H- + OH- + [18O]D- = AlOT[18O]HOH[18O]D- + 4OH-
-Al(OH)4- + OT- + [18O]H- + OD- + OH- = AlOT[18O]HODOH- + 4OH-
-Al(OH)4- + OT- + [18O]H- + OD- + OD- = AlOT[18O]HODOD- + 4OH-
-Al(OH)4- + OT- + [18O]H- + OD- + [18O]H- = AlOT[18O]HOD[18O]H- + 4OH-
-Al(OH)4- + OT- + [18O]H- + [18O]H- + OH- = AlOT[18O]H[18O]HOH- + 4OH-
-Al(OH)4- + OT- + [18O]H- + [18O]H- + OD- = AlOT[18O]H[18O]HOD- + 4OH-
-Al(OH)4- + OT- + [18O]H- + [18O]D- + OH- = AlOT[18O]H[18O]DOH- + 4OH-
-Al(OH)4- + OT- + [18O]D- + OH- + OH- = AlOT[18O]DOHOH- + 4OH-
-Al(OH)4- + OT- + [18O]D- + OH- + OD- = AlOT[18O]DOHOD- + 4OH-
-Al(OH)4- + OT- + [18O]D- + OH- + [18O]H- = AlOT[18O]DOH[18O]H- + 4OH-
-Al(OH)4- + OT- + [18O]D- + OD- + OH- = AlOT[18O]DODOH- + 4OH-
-Al(OH)4- + OT- + [18O]D- + [18O]H- + OH- = AlOT[18O]D[18O]HOH- + 4OH-
-Al(OH)4- + [18O]H- + OH- + OH- + OH- = Al[18O]HOHOHOH- + 4OH-
-Al(OH)4- + [18O]H- + OH- + OH- + OD- = Al[18O]HOHOHOD- + 4OH-
-Al(OH)4- + [18O]H- + OH- + OH- + OT- = Al[18O]HOHOHOT- + 4OH-
-Al(OH)4- + [18O]H- + OH- + OH- + [18O]H- = Al[18O]HOHOH[18O]H- + 4OH-
-Al(OH)4- + [18O]H- + OH- + OH- + [18O]D- = Al[18O]HOHOH[18O]D- + 4OH-
-Al(OH)4- + [18O]H- + OH- + OH- + [18O]T- = Al[18O]HOHOH[18O]T- + 4OH-
-Al(OH)4- + [18O]H- + OH- + OD- + OH- = Al[18O]HOHODOH- + 4OH-
-Al(OH)4- + [18O]H- + OH- + OD- + OD- = Al[18O]HOHODOD- + 4OH-
-Al(OH)4- + [18O]H- + OH- + OD- + OT- = Al[18O]HOHODOT- + 4OH-
-Al(OH)4- + [18O]H- + OH- + OD- + [18O]H- = Al[18O]HOHOD[18O]H- + 4OH-
-Al(OH)4- + [18O]H- + OH- + OD- + [18O]D- = Al[18O]HOHOD[18O]D- + 4OH-
-Al(OH)4- + [18O]H- + OH- + OD- + [18O]T- = Al[18O]HOHOD[18O]T- + 4OH-
-Al(OH)4- + [18O]H- + OH- + OT- + OH- = Al[18O]HOHOTOH- + 4OH-
-Al(OH)4- + [18O]H- + OH- + OT- + OD- = Al[18O]HOHOTOD- + 4OH-
-Al(OH)4- + [18O]H- + OH- + OT- + [18O]H- = Al[18O]HOHOT[18O]H- + 4OH-
-Al(OH)4- + [18O]H- + OH- + OT- + [18O]D- = Al[18O]HOHOT[18O]D- + 4OH-
-Al(OH)4- + [18O]H- + OH- + [18O]H- + OH- = Al[18O]HOH[18O]HOH- + 4OH-
-Al(OH)4- + [18O]H- + OH- + [18O]H- + OD- = Al[18O]HOH[18O]HOD- + 4OH-
-Al(OH)4- + [18O]H- + OH- + [18O]H- + OT- = Al[18O]HOH[18O]HOT- + 4OH-
-Al(OH)4- + [18O]H- + OH- + [18O]D- + OH- = Al[18O]HOH[18O]DOH- + 4OH-
-Al(OH)4- + [18O]H- + OH- + [18O]D- + OD- = Al[18O]HOH[18O]DOD- + 4OH-
-Al(OH)4- + [18O]H- + OH- + [18O]D- + OT- = Al[18O]HOH[18O]DOT- + 4OH-
-Al(OH)4- + [18O]H- + OH- + [18O]T- + OH- = Al[18O]HOH[18O]TOH- + 4OH-
-Al(OH)4- + [18O]H- + OH- + [18O]T- + OD- = Al[18O]HOH[18O]TOD- + 4OH-
-Al(OH)4- + [18O]H- + OD- + OH- + OH- = Al[18O]HODOHOH- + 4OH-
-Al(OH)4- + [18O]H- + OD- + OH- + OD- = Al[18O]HODOHOD- + 4OH-
-Al(OH)4- + [18O]H- + OD- + OH- + OT- = Al[18O]HODOHOT- + 4OH-
-Al(OH)4- + [18O]H- + OD- + OH- + [18O]H- = Al[18O]HODOH[18O]H- + 4OH-
-Al(OH)4- + [18O]H- + OD- + OH- + [18O]D- = Al[18O]HODOH[18O]D- + 4OH-
-Al(OH)4- + [18O]H- + OD- + OH- + [18O]T- = Al[18O]HODOH[18O]T- + 4OH-
-Al(OH)4- + [18O]H- + OD- + OD- + OH- = Al[18O]HODODOH- + 4OH-
-Al(OH)4- + [18O]H- + OD- + OD- + OT- = Al[18O]HODODOT- + 4OH-
-Al(OH)4- + [18O]H- + OD- + OD- + [18O]H- = Al[18O]HODOD[18O]H- + 4OH-
-Al(OH)4- + [18O]H- + OD- + OT- + OH- = Al[18O]HODOTOH- + 4OH-
-Al(OH)4- + [18O]H- + OD- + OT- + OD- = Al[18O]HODOTOD- + 4OH-
-Al(OH)4- + [18O]H- + OD- + OT- + [18O]H- = Al[18O]HODOT[18O]H- + 4OH-
-Al(OH)4- + [18O]H- + OD- + [18O]H- + OH- = Al[18O]HOD[18O]HOH- + 4OH-
-Al(OH)4- + [18O]H- + OD- + [18O]H- + OD- = Al[18O]HOD[18O]HOD- + 4OH-
-Al(OH)4- + [18O]H- + OD- + [18O]H- + OT- = Al[18O]HOD[18O]HOT- + 4OH-
-Al(OH)4- + [18O]H- + OD- + [18O]D- + OH- = Al[18O]HOD[18O]DOH- + 4OH-
-Al(OH)4- + [18O]H- + OD- + [18O]T- + OH- = Al[18O]HOD[18O]TOH- + 4OH-
-Al(OH)4- + [18O]H- + OT- + OH- + OH- = Al[18O]HOTOHOH- + 4OH-
-Al(OH)4- + [18O]H- + OT- + OH- + OD- = Al[18O]HOTOHOD- + 4OH-
-Al(OH)4- + [18O]H- + OT- + OH- + [18O]H- = Al[18O]HOTOH[18O]H- + 4OH-
-Al(OH)4- + [18O]H- + OT- + OH- + [18O]D- = Al[18O]HOTOH[18O]D- + 4OH-
-Al(OH)4- + [18O]H- + OT- + OD- + OH- = Al[18O]HOTODOH- + 4OH-
-Al(OH)4- + [18O]H- + OT- + OD- + OD- = Al[18O]HOTODOD- + 4OH-
-Al(OH)4- + [18O]H- + OT- + OD- + [18O]H- = Al[18O]HOTOD[18O]H- + 4OH-
-Al(OH)4- + [18O]H- + OT- + [18O]H- + OH- = Al[18O]HOT[18O]HOH- + 4OH-
-Al(OH)4- + [18O]H- + OT- + [18O]H- + OD- = Al[18O]HOT[18O]HOD- + 4OH-
-Al(OH)4- + [18O]H- + OT- + [18O]D- + OH- = Al[18O]HOT[18O]DOH- + 4OH-
-Al(OH)4- + [18O]H- + [18O]H- + OH- + OH- = Al[18O]H[18O]HOHOH- + 4OH-
-Al(OH)4- + [18O]H- + [18O]H- + OH- + OD- = Al[18O]H[18O]HOHOD- + 4OH-
-Al(OH)4- + [18O]H- + [18O]H- + OH- + OT- = Al[18O]H[18O]HOHOT- + 4OH-
-Al(OH)4- + [18O]H- + [18O]H- + OD- + OH- = Al[18O]H[18O]HODOH- + 4OH-
-Al(OH)4- + [18O]H- + [18O]H- + OD- + OD- = Al[18O]H[18O]HODOD- + 4OH-
-Al(OH)4- + [18O]H- + [18O]H- + OD- + OT- = Al[18O]H[18O]HODOT- + 4OH-
-Al(OH)4- + [18O]H- + [18O]H- + OT- + OH- = Al[18O]H[18O]HOTOH- + 4OH-
-Al(OH)4- + [18O]H- + [18O]H- + OT- + OD- = Al[18O]H[18O]HOTOD- + 4OH-
-Al(OH)4- + [18O]H- + [18O]D- + OH- + OH- = Al[18O]H[18O]DOHOH- + 4OH-
-Al(OH)4- + [18O]H- + [18O]D- + OH- + OD- = Al[18O]H[18O]DOHOD- + 4OH-
-Al(OH)4- + [18O]H- + [18O]D- + OH- + OT- = Al[18O]H[18O]DOHOT- + 4OH-
-Al(OH)4- + [18O]H- + [18O]D- + OD- + OH- = Al[18O]H[18O]DODOH- + 4OH-
-Al(OH)4- + [18O]H- + [18O]D- + OT- + OH- = Al[18O]H[18O]DOTOH- + 4OH-
-Al(OH)4- + [18O]H- + [18O]T- + OH- + OH- = Al[18O]H[18O]TOHOH- + 4OH-
-Al(OH)4- + [18O]H- + [18O]T- + OH- + OD- = Al[18O]H[18O]TOHOD- + 4OH-
-Al(OH)4- + [18O]H- + [18O]T- + OD- + OH- = Al[18O]H[18O]TODOH- + 4OH-
-Al(OH)4- + [18O]D- + OH- + OH- + OH- = Al[18O]DOHOHOH- + 4OH-
-Al(OH)4- + [18O]D- + OH- + OH- + OD- = Al[18O]DOHOHOD- + 4OH-
-Al(OH)4- + [18O]D- + OH- + OH- + OT- = Al[18O]DOHOHOT- + 4OH-
-Al(OH)4- + [18O]D- + OH- + OH- + [18O]H- = Al[18O]DOHOH[18O]H- + 4OH-
-Al(OH)4- + [18O]D- + OH- + OH- + [18O]D- = Al[18O]DOHOH[18O]D- + 4OH-
-Al(OH)4- + [18O]D- + OH- + OH- + [18O]T- = Al[18O]DOHOH[18O]T- + 4OH-
-Al(OH)4- + [18O]D- + OH- + OD- + OH- = Al[18O]DOHODOH- + 4OH-
-Al(OH)4- + [18O]D- + OH- + OD- + OT- = Al[18O]DOHODOT- + 4OH-
-Al(OH)4- + [18O]D- + OH- + OD- + [18O]H- = Al[18O]DOHOD[18O]H- + 4OH-
-Al(OH)4- + [18O]D- + OH- + OT- + OH- = Al[18O]DOHOTOH- + 4OH-
-Al(OH)4- + [18O]D- + OH- + OT- + OD- = Al[18O]DOHOTOD- + 4OH-
-Al(OH)4- + [18O]D- + OH- + OT- + [18O]H- = Al[18O]DOHOT[18O]H- + 4OH-
-Al(OH)4- + [18O]D- + OH- + [18O]H- + OH- = Al[18O]DOH[18O]HOH- + 4OH-
-Al(OH)4- + [18O]D- + OH- + [18O]H- + OD- = Al[18O]DOH[18O]HOD- + 4OH-
-Al(OH)4- + [18O]D- + OH- + [18O]H- + OT- = Al[18O]DOH[18O]HOT- + 4OH-
-Al(OH)4- + [18O]D- + OH- + [18O]D- + OH- = Al[18O]DOH[18O]DOH- + 4OH-
-Al(OH)4- + [18O]D- + OH- + [18O]T- + OH- = Al[18O]DOH[18O]TOH- + 4OH-
-Al(OH)4- + [18O]D- + OD- + OH- + OH- = Al[18O]DODOHOH- + 4OH-
-Al(OH)4- + [18O]D- + OD- + OH- + OT- = Al[18O]DODOHOT- + 4OH-
-Al(OH)4- + [18O]D- + OD- + OH- + [18O]H- = Al[18O]DODOH[18O]H- + 4OH-
-Al(OH)4- + [18O]D- + OD- + OT- + OH- = Al[18O]DODOTOH- + 4OH-
-Al(OH)4- + [18O]D- + OD- + [18O]H- + OH- = Al[18O]DOD[18O]HOH- + 4OH-
-Al(OH)4- + [18O]D- + OT- + OH- + OH- = Al[18O]DOTOHOH- + 4OH-
-Al(OH)4- + [18O]D- + OT- + OH- + OD- = Al[18O]DOTOHOD- + 4OH-
-Al(OH)4- + [18O]D- + OT- + OH- + [18O]H- = Al[18O]DOTOH[18O]H- + 4OH-
-Al(OH)4- + [18O]D- + OT- + OD- + OH- = Al[18O]DOTODOH- + 4OH-
-Al(OH)4- + [18O]D- + OT- + [18O]H- + OH- = Al[18O]DOT[18O]HOH- + 4OH-
-Al(OH)4- + [18O]D- + [18O]H- + OH- + OH- = Al[18O]D[18O]HOHOH- + 4OH-
-Al(OH)4- + [18O]D- + [18O]H- + OH- + OD- = Al[18O]D[18O]HOHOD- + 4OH-
-Al(OH)4- + [18O]D- + [18O]H- + OH- + OT- = Al[18O]D[18O]HOHOT- + 4OH-
-Al(OH)4- + [18O]D- + [18O]H- + OD- + OH- = Al[18O]D[18O]HODOH- + 4OH-
-Al(OH)4- + [18O]D- + [18O]H- + OT- + OH- = Al[18O]D[18O]HOTOH- + 4OH-
-Al(OH)4- + [18O]D- + [18O]D- + OH- + OH- = Al[18O]D[18O]DOHOH- + 4OH-
-Al(OH)4- + [18O]D- + [18O]T- + OH- + OH- = Al[18O]D[18O]TOHOH- + 4OH-
-Al(OH)4- + [18O]T- + OH- + OH- + OH- = Al[18O]TOHOHOH- + 4OH-
-Al(OH)4- + [18O]T- + OH- + OH- + OD- = Al[18O]TOHOHOD- + 4OH-
-Al(OH)4- + [18O]T- + OH- + OH- + [18O]H- = Al[18O]TOHOH[18O]H- + 4OH-
-Al(OH)4- + [18O]T- + OH- + OH- + [18O]D- = Al[18O]TOHOH[18O]D- + 4OH-
-Al(OH)4- + [18O]T- + OH- + OD- + OH- = Al[18O]TOHODOH- + 4OH-
-Al(OH)4- + [18O]T- + OH- + OD- + OD- = Al[18O]TOHODOD- + 4OH-
-Al(OH)4- + [18O]T- + OH- + OD- + [18O]H- = Al[18O]TOHOD[18O]H- + 4OH-
-Al(OH)4- + [18O]T- + OH- + [18O]H- + OH- = Al[18O]TOH[18O]HOH- + 4OH-
-Al(OH)4- + [18O]T- + OH- + [18O]H- + OD- = Al[18O]TOH[18O]HOD- + 4OH-
-Al(OH)4- + [18O]T- + OH- + [18O]D- + OH- = Al[18O]TOH[18O]DOH- + 4OH-
-Al(OH)4- + [18O]T- + OD- + OH- + OH- = Al[18O]TODOHOH- + 4OH-
-Al(OH)4- + [18O]T- + OD- + OH- + OD- = Al[18O]TODOHOD- + 4OH-
-Al(OH)4- + [18O]T- + OD- + OH- + [18O]H- = Al[18O]TODOH[18O]H- + 4OH-
-Al(OH)4- + [18O]T- + OD- + OD- + OH- = Al[18O]TODODOH- + 4OH-
-Al(OH)4- + [18O]T- + OD- + [18O]H- + OH- = Al[18O]TOD[18O]HOH- + 4OH-
-Al(OH)4- + [18O]T- + [18O]H- + OH- + OH- = Al[18O]T[18O]HOHOH- + 4OH-
-Al(OH)4- + [18O]T- + [18O]H- + OH- + OD- = Al[18O]T[18O]HOHOD- + 4OH-
-Al(OH)4- + [18O]T- + [18O]H- + OD- + OH- = Al[18O]T[18O]HODOH- + 4OH-
-Al(OH)4- + [18O]T- + [18O]D- + OH- + OH- = Al[18O]T[18O]DOHOH- + 4OH-
+Al(OH)4- + OH- + OH- + OH- + OD- = AlOHOHOHOD- + 4 OH-
+Al(OH)4- + OH- + OH- + OH- + OT- = AlOHOHOHOT- + 4 OH-
+Al(OH)4- + OH- + OH- + OH- + [18O]H- = AlOHOHOH[18O]H- + 4 OH-
+Al(OH)4- + OH- + OH- + OH- + [18O]D- = AlOHOHOH[18O]D- + 4 OH-
+Al(OH)4- + OH- + OH- + OH- + [18O]T- = AlOHOHOH[18O]T- + 4 OH-
+Al(OH)4- + OH- + OH- + OD- + OH- = AlOHOHODOH- + 4 OH-
+Al(OH)4- + OH- + OH- + OD- + OD- = AlOHOHODOD- + 4 OH-
+Al(OH)4- + OH- + OH- + OD- + OT- = AlOHOHODOT- + 4 OH-
+Al(OH)4- + OH- + OH- + OD- + [18O]H- = AlOHOHOD[18O]H- + 4 OH-
+Al(OH)4- + OH- + OH- + OD- + [18O]D- = AlOHOHOD[18O]D- + 4 OH-
+Al(OH)4- + OH- + OH- + OD- + [18O]T- = AlOHOHOD[18O]T- + 4 OH-
+Al(OH)4- + OH- + OH- + OT- + OH- = AlOHOHOTOH- + 4 OH-
+Al(OH)4- + OH- + OH- + OT- + OD- = AlOHOHOTOD- + 4 OH-
+Al(OH)4- + OH- + OH- + OT- + [18O]H- = AlOHOHOT[18O]H- + 4 OH-
+Al(OH)4- + OH- + OH- + OT- + [18O]D- = AlOHOHOT[18O]D- + 4 OH-
+Al(OH)4- + OH- + OH- + [18O]H- + OH- = AlOHOH[18O]HOH- + 4 OH-
+Al(OH)4- + OH- + OH- + [18O]H- + OD- = AlOHOH[18O]HOD- + 4 OH-
+Al(OH)4- + OH- + OH- + [18O]H- + OT- = AlOHOH[18O]HOT- + 4 OH-
+Al(OH)4- + OH- + OH- + [18O]H- + [18O]H- = AlOHOH[18O]H[18O]H- + 4 OH-
+Al(OH)4- + OH- + OH- + [18O]H- + [18O]D- = AlOHOH[18O]H[18O]D- + 4 OH-
+Al(OH)4- + OH- + OH- + [18O]H- + [18O]T- = AlOHOH[18O]H[18O]T- + 4 OH-
+Al(OH)4- + OH- + OH- + [18O]D- + OH- = AlOHOH[18O]DOH- + 4 OH-
+Al(OH)4- + OH- + OH- + [18O]D- + OD- = AlOHOH[18O]DOD- + 4 OH-
+Al(OH)4- + OH- + OH- + [18O]D- + OT- = AlOHOH[18O]DOT- + 4 OH-
+Al(OH)4- + OH- + OH- + [18O]D- + [18O]H- = AlOHOH[18O]D[18O]H- + 4 OH-
+Al(OH)4- + OH- + OH- + [18O]D- + [18O]D- = AlOHOH[18O]D[18O]D- + 4 OH-
+Al(OH)4- + OH- + OH- + [18O]D- + [18O]T- = AlOHOH[18O]D[18O]T- + 4 OH-
+Al(OH)4- + OH- + OH- + [18O]T- + OH- = AlOHOH[18O]TOH- + 4 OH-
+Al(OH)4- + OH- + OH- + [18O]T- + OD- = AlOHOH[18O]TOD- + 4 OH-
+Al(OH)4- + OH- + OH- + [18O]T- + [18O]H- = AlOHOH[18O]T[18O]H- + 4 OH-
+Al(OH)4- + OH- + OH- + [18O]T- + [18O]D- = AlOHOH[18O]T[18O]D- + 4 OH-
+Al(OH)4- + OH- + OD- + OH- + OH- = AlOHODOHOH- + 4 OH-
+Al(OH)4- + OH- + OD- + OH- + OD- = AlOHODOHOD- + 4 OH-
+Al(OH)4- + OH- + OD- + OH- + OT- = AlOHODOHOT- + 4 OH-
+Al(OH)4- + OH- + OD- + OH- + [18O]H- = AlOHODOH[18O]H- + 4 OH-
+Al(OH)4- + OH- + OD- + OH- + [18O]D- = AlOHODOH[18O]D- + 4 OH-
+Al(OH)4- + OH- + OD- + OH- + [18O]T- = AlOHODOH[18O]T- + 4 OH-
+Al(OH)4- + OH- + OD- + OD- + OH- = AlOHODODOH- + 4 OH-
+Al(OH)4- + OH- + OD- + OD- + OT- = AlOHODODOT- + 4 OH-
+Al(OH)4- + OH- + OD- + OD- + [18O]H- = AlOHODOD[18O]H- + 4 OH-
+Al(OH)4- + OH- + OD- + OD- + [18O]T- = AlOHODOD[18O]T- + 4 OH-
+Al(OH)4- + OH- + OD- + OT- + OH- = AlOHODOTOH- + 4 OH-
+Al(OH)4- + OH- + OD- + OT- + OD- = AlOHODOTOD- + 4 OH-
+Al(OH)4- + OH- + OD- + OT- + [18O]H- = AlOHODOT[18O]H- + 4 OH-
+Al(OH)4- + OH- + OD- + OT- + [18O]D- = AlOHODOT[18O]D- + 4 OH-
+Al(OH)4- + OH- + OD- + [18O]H- + OH- = AlOHOD[18O]HOH- + 4 OH-
+Al(OH)4- + OH- + OD- + [18O]H- + OD- = AlOHOD[18O]HOD- + 4 OH-
+Al(OH)4- + OH- + OD- + [18O]H- + OT- = AlOHOD[18O]HOT- + 4 OH-
+Al(OH)4- + OH- + OD- + [18O]H- + [18O]H- = AlOHOD[18O]H[18O]H- + 4 OH-
+Al(OH)4- + OH- + OD- + [18O]H- + [18O]D- = AlOHOD[18O]H[18O]D- + 4 OH-
+Al(OH)4- + OH- + OD- + [18O]H- + [18O]T- = AlOHOD[18O]H[18O]T- + 4 OH-
+Al(OH)4- + OH- + OD- + [18O]D- + OH- = AlOHOD[18O]DOH- + 4 OH-
+Al(OH)4- + OH- + OD- + [18O]D- + OT- = AlOHOD[18O]DOT- + 4 OH-
+Al(OH)4- + OH- + OD- + [18O]D- + [18O]H- = AlOHOD[18O]D[18O]H- + 4 OH-
+Al(OH)4- + OH- + OD- + [18O]T- + OH- = AlOHOD[18O]TOH- + 4 OH-
+Al(OH)4- + OH- + OD- + [18O]T- + OD- = AlOHOD[18O]TOD- + 4 OH-
+Al(OH)4- + OH- + OD- + [18O]T- + [18O]H- = AlOHOD[18O]T[18O]H- + 4 OH-
+Al(OH)4- + OH- + OT- + OH- + OH- = AlOHOTOHOH- + 4 OH-
+Al(OH)4- + OH- + OT- + OH- + OD- = AlOHOTOHOD- + 4 OH-
+Al(OH)4- + OH- + OT- + OH- + [18O]H- = AlOHOTOH[18O]H- + 4 OH-
+Al(OH)4- + OH- + OT- + OH- + [18O]D- = AlOHOTOH[18O]D- + 4 OH-
+Al(OH)4- + OH- + OT- + OD- + OH- = AlOHOTODOH- + 4 OH-
+Al(OH)4- + OH- + OT- + OD- + OD- = AlOHOTODOD- + 4 OH-
+Al(OH)4- + OH- + OT- + OD- + [18O]H- = AlOHOTOD[18O]H- + 4 OH-
+Al(OH)4- + OH- + OT- + OD- + [18O]D- = AlOHOTOD[18O]D- + 4 OH-
+Al(OH)4- + OH- + OT- + [18O]H- + OH- = AlOHOT[18O]HOH- + 4 OH-
+Al(OH)4- + OH- + OT- + [18O]H- + OD- = AlOHOT[18O]HOD- + 4 OH-
+Al(OH)4- + OH- + OT- + [18O]H- + [18O]H- = AlOHOT[18O]H[18O]H- + 4 OH-
+Al(OH)4- + OH- + OT- + [18O]H- + [18O]D- = AlOHOT[18O]H[18O]D- + 4 OH-
+Al(OH)4- + OH- + OT- + [18O]D- + OH- = AlOHOT[18O]DOH- + 4 OH-
+Al(OH)4- + OH- + OT- + [18O]D- + OD- = AlOHOT[18O]DOD- + 4 OH-
+Al(OH)4- + OH- + OT- + [18O]D- + [18O]H- = AlOHOT[18O]D[18O]H- + 4 OH-
+Al(OH)4- + OH- + [18O]H- + OH- + OH- = AlOH[18O]HOHOH- + 4 OH-
+Al(OH)4- + OH- + [18O]H- + OH- + OD- = AlOH[18O]HOHOD- + 4 OH-
+Al(OH)4- + OH- + [18O]H- + OH- + OT- = AlOH[18O]HOHOT- + 4 OH-
+Al(OH)4- + OH- + [18O]H- + OH- + [18O]H- = AlOH[18O]HOH[18O]H- + 4 OH-
+Al(OH)4- + OH- + [18O]H- + OH- + [18O]D- = AlOH[18O]HOH[18O]D- + 4 OH-
+Al(OH)4- + OH- + [18O]H- + OH- + [18O]T- = AlOH[18O]HOH[18O]T- + 4 OH-
+Al(OH)4- + OH- + [18O]H- + OD- + OH- = AlOH[18O]HODOH- + 4 OH-
+Al(OH)4- + OH- + [18O]H- + OD- + OD- = AlOH[18O]HODOD- + 4 OH-
+Al(OH)4- + OH- + [18O]H- + OD- + OT- = AlOH[18O]HODOT- + 4 OH-
+Al(OH)4- + OH- + [18O]H- + OD- + [18O]H- = AlOH[18O]HOD[18O]H- + 4 OH-
+Al(OH)4- + OH- + [18O]H- + OD- + [18O]D- = AlOH[18O]HOD[18O]D- + 4 OH-
+Al(OH)4- + OH- + [18O]H- + OD- + [18O]T- = AlOH[18O]HOD[18O]T- + 4 OH-
+Al(OH)4- + OH- + [18O]H- + OT- + OH- = AlOH[18O]HOTOH- + 4 OH-
+Al(OH)4- + OH- + [18O]H- + OT- + OD- = AlOH[18O]HOTOD- + 4 OH-
+Al(OH)4- + OH- + [18O]H- + OT- + [18O]H- = AlOH[18O]HOT[18O]H- + 4 OH-
+Al(OH)4- + OH- + [18O]H- + OT- + [18O]D- = AlOH[18O]HOT[18O]D- + 4 OH-
+Al(OH)4- + OH- + [18O]H- + [18O]H- + OH- = AlOH[18O]H[18O]HOH- + 4 OH-
+Al(OH)4- + OH- + [18O]H- + [18O]H- + OD- = AlOH[18O]H[18O]HOD- + 4 OH-
+Al(OH)4- + OH- + [18O]H- + [18O]H- + OT- = AlOH[18O]H[18O]HOT- + 4 OH-
+Al(OH)4- + OH- + [18O]H- + [18O]D- + OH- = AlOH[18O]H[18O]DOH- + 4 OH-
+Al(OH)4- + OH- + [18O]H- + [18O]D- + OD- = AlOH[18O]H[18O]DOD- + 4 OH-
+Al(OH)4- + OH- + [18O]H- + [18O]D- + OT- = AlOH[18O]H[18O]DOT- + 4 OH-
+Al(OH)4- + OH- + [18O]H- + [18O]T- + OH- = AlOH[18O]H[18O]TOH- + 4 OH-
+Al(OH)4- + OH- + [18O]H- + [18O]T- + OD- = AlOH[18O]H[18O]TOD- + 4 OH-
+Al(OH)4- + OH- + [18O]D- + OH- + OH- = AlOH[18O]DOHOH- + 4 OH-
+Al(OH)4- + OH- + [18O]D- + OH- + OD- = AlOH[18O]DOHOD- + 4 OH-
+Al(OH)4- + OH- + [18O]D- + OH- + OT- = AlOH[18O]DOHOT- + 4 OH-
+Al(OH)4- + OH- + [18O]D- + OH- + [18O]H- = AlOH[18O]DOH[18O]H- + 4 OH-
+Al(OH)4- + OH- + [18O]D- + OH- + [18O]D- = AlOH[18O]DOH[18O]D- + 4 OH-
+Al(OH)4- + OH- + [18O]D- + OH- + [18O]T- = AlOH[18O]DOH[18O]T- + 4 OH-
+Al(OH)4- + OH- + [18O]D- + OD- + OH- = AlOH[18O]DODOH- + 4 OH-
+Al(OH)4- + OH- + [18O]D- + OD- + OT- = AlOH[18O]DODOT- + 4 OH-
+Al(OH)4- + OH- + [18O]D- + OD- + [18O]H- = AlOH[18O]DOD[18O]H- + 4 OH-
+Al(OH)4- + OH- + [18O]D- + OT- + OH- = AlOH[18O]DOTOH- + 4 OH-
+Al(OH)4- + OH- + [18O]D- + OT- + OD- = AlOH[18O]DOTOD- + 4 OH-
+Al(OH)4- + OH- + [18O]D- + OT- + [18O]H- = AlOH[18O]DOT[18O]H- + 4 OH-
+Al(OH)4- + OH- + [18O]D- + [18O]H- + OH- = AlOH[18O]D[18O]HOH- + 4 OH-
+Al(OH)4- + OH- + [18O]D- + [18O]H- + OD- = AlOH[18O]D[18O]HOD- + 4 OH-
+Al(OH)4- + OH- + [18O]D- + [18O]H- + OT- = AlOH[18O]D[18O]HOT- + 4 OH-
+Al(OH)4- + OH- + [18O]D- + [18O]D- + OH- = AlOH[18O]D[18O]DOH- + 4 OH-
+Al(OH)4- + OH- + [18O]D- + [18O]T- + OH- = AlOH[18O]D[18O]TOH- + 4 OH-
+Al(OH)4- + OH- + [18O]T- + OH- + OH- = AlOH[18O]TOHOH- + 4 OH-
+Al(OH)4- + OH- + [18O]T- + OH- + OD- = AlOH[18O]TOHOD- + 4 OH-
+Al(OH)4- + OH- + [18O]T- + OH- + [18O]H- = AlOH[18O]TOH[18O]H- + 4 OH-
+Al(OH)4- + OH- + [18O]T- + OH- + [18O]D- = AlOH[18O]TOH[18O]D- + 4 OH-
+Al(OH)4- + OH- + [18O]T- + OD- + OH- = AlOH[18O]TODOH- + 4 OH-
+Al(OH)4- + OH- + [18O]T- + OD- + OD- = AlOH[18O]TODOD- + 4 OH-
+Al(OH)4- + OH- + [18O]T- + OD- + [18O]H- = AlOH[18O]TOD[18O]H- + 4 OH-
+Al(OH)4- + OH- + [18O]T- + [18O]H- + OH- = AlOH[18O]T[18O]HOH- + 4 OH-
+Al(OH)4- + OH- + [18O]T- + [18O]H- + OD- = AlOH[18O]T[18O]HOD- + 4 OH-
+Al(OH)4- + OH- + [18O]T- + [18O]D- + OH- = AlOH[18O]T[18O]DOH- + 4 OH-
+Al(OH)4- + OD- + OH- + OH- + OH- = AlODOHOHOH- + 4 OH-
+Al(OH)4- + OD- + OH- + OH- + OD- = AlODOHOHOD- + 4 OH-
+Al(OH)4- + OD- + OH- + OH- + OT- = AlODOHOHOT- + 4 OH-
+Al(OH)4- + OD- + OH- + OH- + [18O]H- = AlODOHOH[18O]H- + 4 OH-
+Al(OH)4- + OD- + OH- + OH- + [18O]D- = AlODOHOH[18O]D- + 4 OH-
+Al(OH)4- + OD- + OH- + OH- + [18O]T- = AlODOHOH[18O]T- + 4 OH-
+Al(OH)4- + OD- + OH- + OD- + OH- = AlODOHODOH- + 4 OH-
+Al(OH)4- + OD- + OH- + OD- + OT- = AlODOHODOT- + 4 OH-
+Al(OH)4- + OD- + OH- + OD- + [18O]H- = AlODOHOD[18O]H- + 4 OH-
+Al(OH)4- + OD- + OH- + OD- + [18O]T- = AlODOHOD[18O]T- + 4 OH-
+Al(OH)4- + OD- + OH- + OT- + OH- = AlODOHOTOH- + 4 OH-
+Al(OH)4- + OD- + OH- + OT- + OD- = AlODOHOTOD- + 4 OH-
+Al(OH)4- + OD- + OH- + OT- + [18O]H- = AlODOHOT[18O]H- + 4 OH-
+Al(OH)4- + OD- + OH- + OT- + [18O]D- = AlODOHOT[18O]D- + 4 OH-
+Al(OH)4- + OD- + OH- + [18O]H- + OH- = AlODOH[18O]HOH- + 4 OH-
+Al(OH)4- + OD- + OH- + [18O]H- + OD- = AlODOH[18O]HOD- + 4 OH-
+Al(OH)4- + OD- + OH- + [18O]H- + OT- = AlODOH[18O]HOT- + 4 OH-
+Al(OH)4- + OD- + OH- + [18O]H- + [18O]H- = AlODOH[18O]H[18O]H- + 4 OH-
+Al(OH)4- + OD- + OH- + [18O]H- + [18O]D- = AlODOH[18O]H[18O]D- + 4 OH-
+Al(OH)4- + OD- + OH- + [18O]H- + [18O]T- = AlODOH[18O]H[18O]T- + 4 OH-
+Al(OH)4- + OD- + OH- + [18O]D- + OH- = AlODOH[18O]DOH- + 4 OH-
+Al(OH)4- + OD- + OH- + [18O]D- + OT- = AlODOH[18O]DOT- + 4 OH-
+Al(OH)4- + OD- + OH- + [18O]D- + [18O]H- = AlODOH[18O]D[18O]H- + 4 OH-
+Al(OH)4- + OD- + OH- + [18O]T- + OH- = AlODOH[18O]TOH- + 4 OH-
+Al(OH)4- + OD- + OH- + [18O]T- + OD- = AlODOH[18O]TOD- + 4 OH-
+Al(OH)4- + OD- + OH- + [18O]T- + [18O]H- = AlODOH[18O]T[18O]H- + 4 OH-
+Al(OH)4- + OD- + OD- + OH- + OH- = AlODODOHOH- + 4 OH-
+Al(OH)4- + OD- + OD- + OH- + OT- = AlODODOHOT- + 4 OH-
+Al(OH)4- + OD- + OD- + OH- + [18O]H- = AlODODOH[18O]H- + 4 OH-
+Al(OH)4- + OD- + OD- + OH- + [18O]T- = AlODODOH[18O]T- + 4 OH-
+Al(OH)4- + OD- + OD- + OT- + OH- = AlODODOTOH- + 4 OH-
+Al(OH)4- + OD- + OD- + OT- + [18O]H- = AlODODOT[18O]H- + 4 OH-
+Al(OH)4- + OD- + OD- + [18O]H- + OH- = AlODOD[18O]HOH- + 4 OH-
+Al(OH)4- + OD- + OD- + [18O]H- + OT- = AlODOD[18O]HOT- + 4 OH-
+Al(OH)4- + OD- + OD- + [18O]H- + [18O]H- = AlODOD[18O]H[18O]H- + 4 OH-
+Al(OH)4- + OD- + OD- + [18O]T- + OH- = AlODOD[18O]TOH- + 4 OH-
+Al(OH)4- + OD- + OT- + OH- + OH- = AlODOTOHOH- + 4 OH-
+Al(OH)4- + OD- + OT- + OH- + OD- = AlODOTOHOD- + 4 OH-
+Al(OH)4- + OD- + OT- + OH- + [18O]H- = AlODOTOH[18O]H- + 4 OH-
+Al(OH)4- + OD- + OT- + OH- + [18O]D- = AlODOTOH[18O]D- + 4 OH-
+Al(OH)4- + OD- + OT- + OD- + OH- = AlODOTODOH- + 4 OH-
+Al(OH)4- + OD- + OT- + OD- + [18O]H- = AlODOTOD[18O]H- + 4 OH-
+Al(OH)4- + OD- + OT- + [18O]H- + OH- = AlODOT[18O]HOH- + 4 OH-
+Al(OH)4- + OD- + OT- + [18O]H- + OD- = AlODOT[18O]HOD- + 4 OH-
+Al(OH)4- + OD- + OT- + [18O]H- + [18O]H- = AlODOT[18O]H[18O]H- + 4 OH-
+Al(OH)4- + OD- + OT- + [18O]D- + OH- = AlODOT[18O]DOH- + 4 OH-
+Al(OH)4- + OD- + [18O]H- + OH- + OH- = AlOD[18O]HOHOH- + 4 OH-
+Al(OH)4- + OD- + [18O]H- + OH- + OD- = AlOD[18O]HOHOD- + 4 OH-
+Al(OH)4- + OD- + [18O]H- + OH- + OT- = AlOD[18O]HOHOT- + 4 OH-
+Al(OH)4- + OD- + [18O]H- + OH- + [18O]H- = AlOD[18O]HOH[18O]H- + 4 OH-
+Al(OH)4- + OD- + [18O]H- + OH- + [18O]D- = AlOD[18O]HOH[18O]D- + 4 OH-
+Al(OH)4- + OD- + [18O]H- + OH- + [18O]T- = AlOD[18O]HOH[18O]T- + 4 OH-
+Al(OH)4- + OD- + [18O]H- + OD- + OH- = AlOD[18O]HODOH- + 4 OH-
+Al(OH)4- + OD- + [18O]H- + OD- + OT- = AlOD[18O]HODOT- + 4 OH-
+Al(OH)4- + OD- + [18O]H- + OD- + [18O]H- = AlOD[18O]HOD[18O]H- + 4 OH-
+Al(OH)4- + OD- + [18O]H- + OT- + OH- = AlOD[18O]HOTOH- + 4 OH-
+Al(OH)4- + OD- + [18O]H- + OT- + OD- = AlOD[18O]HOTOD- + 4 OH-
+Al(OH)4- + OD- + [18O]H- + OT- + [18O]H- = AlOD[18O]HOT[18O]H- + 4 OH-
+Al(OH)4- + OD- + [18O]H- + [18O]H- + OH- = AlOD[18O]H[18O]HOH- + 4 OH-
+Al(OH)4- + OD- + [18O]H- + [18O]H- + OD- = AlOD[18O]H[18O]HOD- + 4 OH-
+Al(OH)4- + OD- + [18O]H- + [18O]H- + OT- = AlOD[18O]H[18O]HOT- + 4 OH-
+Al(OH)4- + OD- + [18O]H- + [18O]D- + OH- = AlOD[18O]H[18O]DOH- + 4 OH-
+Al(OH)4- + OD- + [18O]H- + [18O]T- + OH- = AlOD[18O]H[18O]TOH- + 4 OH-
+Al(OH)4- + OD- + [18O]D- + OH- + OH- = AlOD[18O]DOHOH- + 4 OH-
+Al(OH)4- + OD- + [18O]D- + OH- + OT- = AlOD[18O]DOHOT- + 4 OH-
+Al(OH)4- + OD- + [18O]D- + OH- + [18O]H- = AlOD[18O]DOH[18O]H- + 4 OH-
+Al(OH)4- + OD- + [18O]D- + OT- + OH- = AlOD[18O]DOTOH- + 4 OH-
+Al(OH)4- + OD- + [18O]D- + [18O]H- + OH- = AlOD[18O]D[18O]HOH- + 4 OH-
+Al(OH)4- + OD- + [18O]T- + OH- + OH- = AlOD[18O]TOHOH- + 4 OH-
+Al(OH)4- + OD- + [18O]T- + OH- + OD- = AlOD[18O]TOHOD- + 4 OH-
+Al(OH)4- + OD- + [18O]T- + OH- + [18O]H- = AlOD[18O]TOH[18O]H- + 4 OH-
+Al(OH)4- + OD- + [18O]T- + OD- + OH- = AlOD[18O]TODOH- + 4 OH-
+Al(OH)4- + OD- + [18O]T- + [18O]H- + OH- = AlOD[18O]T[18O]HOH- + 4 OH-
+Al(OH)4- + OT- + OH- + OH- + OH- = AlOTOHOHOH- + 4 OH-
+Al(OH)4- + OT- + OH- + OH- + OD- = AlOTOHOHOD- + 4 OH-
+Al(OH)4- + OT- + OH- + OH- + [18O]H- = AlOTOHOH[18O]H- + 4 OH-
+Al(OH)4- + OT- + OH- + OH- + [18O]D- = AlOTOHOH[18O]D- + 4 OH-
+Al(OH)4- + OT- + OH- + OD- + OH- = AlOTOHODOH- + 4 OH-
+Al(OH)4- + OT- + OH- + OD- + OD- = AlOTOHODOD- + 4 OH-
+Al(OH)4- + OT- + OH- + OD- + [18O]H- = AlOTOHOD[18O]H- + 4 OH-
+Al(OH)4- + OT- + OH- + OD- + [18O]D- = AlOTOHOD[18O]D- + 4 OH-
+Al(OH)4- + OT- + OH- + [18O]H- + OH- = AlOTOH[18O]HOH- + 4 OH-
+Al(OH)4- + OT- + OH- + [18O]H- + OD- = AlOTOH[18O]HOD- + 4 OH-
+Al(OH)4- + OT- + OH- + [18O]H- + [18O]H- = AlOTOH[18O]H[18O]H- + 4 OH-
+Al(OH)4- + OT- + OH- + [18O]H- + [18O]D- = AlOTOH[18O]H[18O]D- + 4 OH-
+Al(OH)4- + OT- + OH- + [18O]D- + OH- = AlOTOH[18O]DOH- + 4 OH-
+Al(OH)4- + OT- + OH- + [18O]D- + OD- = AlOTOH[18O]DOD- + 4 OH-
+Al(OH)4- + OT- + OH- + [18O]D- + [18O]H- = AlOTOH[18O]D[18O]H- + 4 OH-
+Al(OH)4- + OT- + OD- + OH- + OH- = AlOTODOHOH- + 4 OH-
+Al(OH)4- + OT- + OD- + OH- + OD- = AlOTODOHOD- + 4 OH-
+Al(OH)4- + OT- + OD- + OH- + [18O]H- = AlOTODOH[18O]H- + 4 OH-
+Al(OH)4- + OT- + OD- + OH- + [18O]D- = AlOTODOH[18O]D- + 4 OH-
+Al(OH)4- + OT- + OD- + OD- + OH- = AlOTODODOH- + 4 OH-
+Al(OH)4- + OT- + OD- + OD- + [18O]H- = AlOTODOD[18O]H- + 4 OH-
+Al(OH)4- + OT- + OD- + [18O]H- + OH- = AlOTOD[18O]HOH- + 4 OH-
+Al(OH)4- + OT- + OD- + [18O]H- + OD- = AlOTOD[18O]HOD- + 4 OH-
+Al(OH)4- + OT- + OD- + [18O]H- + [18O]H- = AlOTOD[18O]H[18O]H- + 4 OH-
+Al(OH)4- + OT- + OD- + [18O]D- + OH- = AlOTOD[18O]DOH- + 4 OH-
+Al(OH)4- + OT- + [18O]H- + OH- + OH- = AlOT[18O]HOHOH- + 4 OH-
+Al(OH)4- + OT- + [18O]H- + OH- + OD- = AlOT[18O]HOHOD- + 4 OH-
+Al(OH)4- + OT- + [18O]H- + OH- + [18O]H- = AlOT[18O]HOH[18O]H- + 4 OH-
+Al(OH)4- + OT- + [18O]H- + OH- + [18O]D- = AlOT[18O]HOH[18O]D- + 4 OH-
+Al(OH)4- + OT- + [18O]H- + OD- + OH- = AlOT[18O]HODOH- + 4 OH-
+Al(OH)4- + OT- + [18O]H- + OD- + OD- = AlOT[18O]HODOD- + 4 OH-
+Al(OH)4- + OT- + [18O]H- + OD- + [18O]H- = AlOT[18O]HOD[18O]H- + 4 OH-
+Al(OH)4- + OT- + [18O]H- + [18O]H- + OH- = AlOT[18O]H[18O]HOH- + 4 OH-
+Al(OH)4- + OT- + [18O]H- + [18O]H- + OD- = AlOT[18O]H[18O]HOD- + 4 OH-
+Al(OH)4- + OT- + [18O]H- + [18O]D- + OH- = AlOT[18O]H[18O]DOH- + 4 OH-
+Al(OH)4- + OT- + [18O]D- + OH- + OH- = AlOT[18O]DOHOH- + 4 OH-
+Al(OH)4- + OT- + [18O]D- + OH- + OD- = AlOT[18O]DOHOD- + 4 OH-
+Al(OH)4- + OT- + [18O]D- + OH- + [18O]H- = AlOT[18O]DOH[18O]H- + 4 OH-
+Al(OH)4- + OT- + [18O]D- + OD- + OH- = AlOT[18O]DODOH- + 4 OH-
+Al(OH)4- + OT- + [18O]D- + [18O]H- + OH- = AlOT[18O]D[18O]HOH- + 4 OH-
+Al(OH)4- + [18O]H- + OH- + OH- + OH- = Al[18O]HOHOHOH- + 4 OH-
+Al(OH)4- + [18O]H- + OH- + OH- + OD- = Al[18O]HOHOHOD- + 4 OH-
+Al(OH)4- + [18O]H- + OH- + OH- + OT- = Al[18O]HOHOHOT- + 4 OH-
+Al(OH)4- + [18O]H- + OH- + OH- + [18O]H- = Al[18O]HOHOH[18O]H- + 4 OH-
+Al(OH)4- + [18O]H- + OH- + OH- + [18O]D- = Al[18O]HOHOH[18O]D- + 4 OH-
+Al(OH)4- + [18O]H- + OH- + OH- + [18O]T- = Al[18O]HOHOH[18O]T- + 4 OH-
+Al(OH)4- + [18O]H- + OH- + OD- + OH- = Al[18O]HOHODOH- + 4 OH-
+Al(OH)4- + [18O]H- + OH- + OD- + OD- = Al[18O]HOHODOD- + 4 OH-
+Al(OH)4- + [18O]H- + OH- + OD- + OT- = Al[18O]HOHODOT- + 4 OH-
+Al(OH)4- + [18O]H- + OH- + OD- + [18O]H- = Al[18O]HOHOD[18O]H- + 4 OH-
+Al(OH)4- + [18O]H- + OH- + OD- + [18O]D- = Al[18O]HOHOD[18O]D- + 4 OH-
+Al(OH)4- + [18O]H- + OH- + OD- + [18O]T- = Al[18O]HOHOD[18O]T- + 4 OH-
+Al(OH)4- + [18O]H- + OH- + OT- + OH- = Al[18O]HOHOTOH- + 4 OH-
+Al(OH)4- + [18O]H- + OH- + OT- + OD- = Al[18O]HOHOTOD- + 4 OH-
+Al(OH)4- + [18O]H- + OH- + OT- + [18O]H- = Al[18O]HOHOT[18O]H- + 4 OH-
+Al(OH)4- + [18O]H- + OH- + OT- + [18O]D- = Al[18O]HOHOT[18O]D- + 4 OH-
+Al(OH)4- + [18O]H- + OH- + [18O]H- + OH- = Al[18O]HOH[18O]HOH- + 4 OH-
+Al(OH)4- + [18O]H- + OH- + [18O]H- + OD- = Al[18O]HOH[18O]HOD- + 4 OH-
+Al(OH)4- + [18O]H- + OH- + [18O]H- + OT- = Al[18O]HOH[18O]HOT- + 4 OH-
+Al(OH)4- + [18O]H- + OH- + [18O]D- + OH- = Al[18O]HOH[18O]DOH- + 4 OH-
+Al(OH)4- + [18O]H- + OH- + [18O]D- + OD- = Al[18O]HOH[18O]DOD- + 4 OH-
+Al(OH)4- + [18O]H- + OH- + [18O]D- + OT- = Al[18O]HOH[18O]DOT- + 4 OH-
+Al(OH)4- + [18O]H- + OH- + [18O]T- + OH- = Al[18O]HOH[18O]TOH- + 4 OH-
+Al(OH)4- + [18O]H- + OH- + [18O]T- + OD- = Al[18O]HOH[18O]TOD- + 4 OH-
+Al(OH)4- + [18O]H- + OD- + OH- + OH- = Al[18O]HODOHOH- + 4 OH-
+Al(OH)4- + [18O]H- + OD- + OH- + OD- = Al[18O]HODOHOD- + 4 OH-
+Al(OH)4- + [18O]H- + OD- + OH- + OT- = Al[18O]HODOHOT- + 4 OH-
+Al(OH)4- + [18O]H- + OD- + OH- + [18O]H- = Al[18O]HODOH[18O]H- + 4 OH-
+Al(OH)4- + [18O]H- + OD- + OH- + [18O]D- = Al[18O]HODOH[18O]D- + 4 OH-
+Al(OH)4- + [18O]H- + OD- + OH- + [18O]T- = Al[18O]HODOH[18O]T- + 4 OH-
+Al(OH)4- + [18O]H- + OD- + OD- + OH- = Al[18O]HODODOH- + 4 OH-
+Al(OH)4- + [18O]H- + OD- + OD- + OT- = Al[18O]HODODOT- + 4 OH-
+Al(OH)4- + [18O]H- + OD- + OD- + [18O]H- = Al[18O]HODOD[18O]H- + 4 OH-
+Al(OH)4- + [18O]H- + OD- + OT- + OH- = Al[18O]HODOTOH- + 4 OH-
+Al(OH)4- + [18O]H- + OD- + OT- + OD- = Al[18O]HODOTOD- + 4 OH-
+Al(OH)4- + [18O]H- + OD- + OT- + [18O]H- = Al[18O]HODOT[18O]H- + 4 OH-
+Al(OH)4- + [18O]H- + OD- + [18O]H- + OH- = Al[18O]HOD[18O]HOH- + 4 OH-
+Al(OH)4- + [18O]H- + OD- + [18O]H- + OD- = Al[18O]HOD[18O]HOD- + 4 OH-
+Al(OH)4- + [18O]H- + OD- + [18O]H- + OT- = Al[18O]HOD[18O]HOT- + 4 OH-
+Al(OH)4- + [18O]H- + OD- + [18O]D- + OH- = Al[18O]HOD[18O]DOH- + 4 OH-
+Al(OH)4- + [18O]H- + OD- + [18O]T- + OH- = Al[18O]HOD[18O]TOH- + 4 OH-
+Al(OH)4- + [18O]H- + OT- + OH- + OH- = Al[18O]HOTOHOH- + 4 OH-
+Al(OH)4- + [18O]H- + OT- + OH- + OD- = Al[18O]HOTOHOD- + 4 OH-
+Al(OH)4- + [18O]H- + OT- + OH- + [18O]H- = Al[18O]HOTOH[18O]H- + 4 OH-
+Al(OH)4- + [18O]H- + OT- + OH- + [18O]D- = Al[18O]HOTOH[18O]D- + 4 OH-
+Al(OH)4- + [18O]H- + OT- + OD- + OH- = Al[18O]HOTODOH- + 4 OH-
+Al(OH)4- + [18O]H- + OT- + OD- + OD- = Al[18O]HOTODOD- + 4 OH-
+Al(OH)4- + [18O]H- + OT- + OD- + [18O]H- = Al[18O]HOTOD[18O]H- + 4 OH-
+Al(OH)4- + [18O]H- + OT- + [18O]H- + OH- = Al[18O]HOT[18O]HOH- + 4 OH-
+Al(OH)4- + [18O]H- + OT- + [18O]H- + OD- = Al[18O]HOT[18O]HOD- + 4 OH-
+Al(OH)4- + [18O]H- + OT- + [18O]D- + OH- = Al[18O]HOT[18O]DOH- + 4 OH-
+Al(OH)4- + [18O]H- + [18O]H- + OH- + OH- = Al[18O]H[18O]HOHOH- + 4 OH-
+Al(OH)4- + [18O]H- + [18O]H- + OH- + OD- = Al[18O]H[18O]HOHOD- + 4 OH-
+Al(OH)4- + [18O]H- + [18O]H- + OH- + OT- = Al[18O]H[18O]HOHOT- + 4 OH-
+Al(OH)4- + [18O]H- + [18O]H- + OD- + OH- = Al[18O]H[18O]HODOH- + 4 OH-
+Al(OH)4- + [18O]H- + [18O]H- + OD- + OD- = Al[18O]H[18O]HODOD- + 4 OH-
+Al(OH)4- + [18O]H- + [18O]H- + OD- + OT- = Al[18O]H[18O]HODOT- + 4 OH-
+Al(OH)4- + [18O]H- + [18O]H- + OT- + OH- = Al[18O]H[18O]HOTOH- + 4 OH-
+Al(OH)4- + [18O]H- + [18O]H- + OT- + OD- = Al[18O]H[18O]HOTOD- + 4 OH-
+Al(OH)4- + [18O]H- + [18O]D- + OH- + OH- = Al[18O]H[18O]DOHOH- + 4 OH-
+Al(OH)4- + [18O]H- + [18O]D- + OH- + OD- = Al[18O]H[18O]DOHOD- + 4 OH-
+Al(OH)4- + [18O]H- + [18O]D- + OH- + OT- = Al[18O]H[18O]DOHOT- + 4 OH-
+Al(OH)4- + [18O]H- + [18O]D- + OD- + OH- = Al[18O]H[18O]DODOH- + 4 OH-
+Al(OH)4- + [18O]H- + [18O]D- + OT- + OH- = Al[18O]H[18O]DOTOH- + 4 OH-
+Al(OH)4- + [18O]H- + [18O]T- + OH- + OH- = Al[18O]H[18O]TOHOH- + 4 OH-
+Al(OH)4- + [18O]H- + [18O]T- + OH- + OD- = Al[18O]H[18O]TOHOD- + 4 OH-
+Al(OH)4- + [18O]H- + [18O]T- + OD- + OH- = Al[18O]H[18O]TODOH- + 4 OH-
+Al(OH)4- + [18O]D- + OH- + OH- + OH- = Al[18O]DOHOHOH- + 4 OH-
+Al(OH)4- + [18O]D- + OH- + OH- + OD- = Al[18O]DOHOHOD- + 4 OH-
+Al(OH)4- + [18O]D- + OH- + OH- + OT- = Al[18O]DOHOHOT- + 4 OH-
+Al(OH)4- + [18O]D- + OH- + OH- + [18O]H- = Al[18O]DOHOH[18O]H- + 4 OH-
+Al(OH)4- + [18O]D- + OH- + OH- + [18O]D- = Al[18O]DOHOH[18O]D- + 4 OH-
+Al(OH)4- + [18O]D- + OH- + OH- + [18O]T- = Al[18O]DOHOH[18O]T- + 4 OH-
+Al(OH)4- + [18O]D- + OH- + OD- + OH- = Al[18O]DOHODOH- + 4 OH-
+Al(OH)4- + [18O]D- + OH- + OD- + OT- = Al[18O]DOHODOT- + 4 OH-
+Al(OH)4- + [18O]D- + OH- + OD- + [18O]H- = Al[18O]DOHOD[18O]H- + 4 OH-
+Al(OH)4- + [18O]D- + OH- + OT- + OH- = Al[18O]DOHOTOH- + 4 OH-
+Al(OH)4- + [18O]D- + OH- + OT- + OD- = Al[18O]DOHOTOD- + 4 OH-
+Al(OH)4- + [18O]D- + OH- + OT- + [18O]H- = Al[18O]DOHOT[18O]H- + 4 OH-
+Al(OH)4- + [18O]D- + OH- + [18O]H- + OH- = Al[18O]DOH[18O]HOH- + 4 OH-
+Al(OH)4- + [18O]D- + OH- + [18O]H- + OD- = Al[18O]DOH[18O]HOD- + 4 OH-
+Al(OH)4- + [18O]D- + OH- + [18O]H- + OT- = Al[18O]DOH[18O]HOT- + 4 OH-
+Al(OH)4- + [18O]D- + OH- + [18O]D- + OH- = Al[18O]DOH[18O]DOH- + 4 OH-
+Al(OH)4- + [18O]D- + OH- + [18O]T- + OH- = Al[18O]DOH[18O]TOH- + 4 OH-
+Al(OH)4- + [18O]D- + OD- + OH- + OH- = Al[18O]DODOHOH- + 4 OH-
+Al(OH)4- + [18O]D- + OD- + OH- + OT- = Al[18O]DODOHOT- + 4 OH-
+Al(OH)4- + [18O]D- + OD- + OH- + [18O]H- = Al[18O]DODOH[18O]H- + 4 OH-
+Al(OH)4- + [18O]D- + OD- + OT- + OH- = Al[18O]DODOTOH- + 4 OH-
+Al(OH)4- + [18O]D- + OD- + [18O]H- + OH- = Al[18O]DOD[18O]HOH- + 4 OH-
+Al(OH)4- + [18O]D- + OT- + OH- + OH- = Al[18O]DOTOHOH- + 4 OH-
+Al(OH)4- + [18O]D- + OT- + OH- + OD- = Al[18O]DOTOHOD- + 4 OH-
+Al(OH)4- + [18O]D- + OT- + OH- + [18O]H- = Al[18O]DOTOH[18O]H- + 4 OH-
+Al(OH)4- + [18O]D- + OT- + OD- + OH- = Al[18O]DOTODOH- + 4 OH-
+Al(OH)4- + [18O]D- + OT- + [18O]H- + OH- = Al[18O]DOT[18O]HOH- + 4 OH-
+Al(OH)4- + [18O]D- + [18O]H- + OH- + OH- = Al[18O]D[18O]HOHOH- + 4 OH-
+Al(OH)4- + [18O]D- + [18O]H- + OH- + OD- = Al[18O]D[18O]HOHOD- + 4 OH-
+Al(OH)4- + [18O]D- + [18O]H- + OH- + OT- = Al[18O]D[18O]HOHOT- + 4 OH-
+Al(OH)4- + [18O]D- + [18O]H- + OD- + OH- = Al[18O]D[18O]HODOH- + 4 OH-
+Al(OH)4- + [18O]D- + [18O]H- + OT- + OH- = Al[18O]D[18O]HOTOH- + 4 OH-
+Al(OH)4- + [18O]D- + [18O]D- + OH- + OH- = Al[18O]D[18O]DOHOH- + 4 OH-
+Al(OH)4- + [18O]D- + [18O]T- + OH- + OH- = Al[18O]D[18O]TOHOH- + 4 OH-
+Al(OH)4- + [18O]T- + OH- + OH- + OH- = Al[18O]TOHOHOH- + 4 OH-
+Al(OH)4- + [18O]T- + OH- + OH- + OD- = Al[18O]TOHOHOD- + 4 OH-
+Al(OH)4- + [18O]T- + OH- + OH- + [18O]H- = Al[18O]TOHOH[18O]H- + 4 OH-
+Al(OH)4- + [18O]T- + OH- + OH- + [18O]D- = Al[18O]TOHOH[18O]D- + 4 OH-
+Al(OH)4- + [18O]T- + OH- + OD- + OH- = Al[18O]TOHODOH- + 4 OH-
+Al(OH)4- + [18O]T- + OH- + OD- + OD- = Al[18O]TOHODOD- + 4 OH-
+Al(OH)4- + [18O]T- + OH- + OD- + [18O]H- = Al[18O]TOHOD[18O]H- + 4 OH-
+Al(OH)4- + [18O]T- + OH- + [18O]H- + OH- = Al[18O]TOH[18O]HOH- + 4 OH-
+Al(OH)4- + [18O]T- + OH- + [18O]H- + OD- = Al[18O]TOH[18O]HOD- + 4 OH-
+Al(OH)4- + [18O]T- + OH- + [18O]D- + OH- = Al[18O]TOH[18O]DOH- + 4 OH-
+Al(OH)4- + [18O]T- + OD- + OH- + OH- = Al[18O]TODOHOH- + 4 OH-
+Al(OH)4- + [18O]T- + OD- + OH- + OD- = Al[18O]TODOHOD- + 4 OH-
+Al(OH)4- + [18O]T- + OD- + OH- + [18O]H- = Al[18O]TODOH[18O]H- + 4 OH-
+Al(OH)4- + [18O]T- + OD- + OD- + OH- = Al[18O]TODODOH- + 4 OH-
+Al(OH)4- + [18O]T- + OD- + [18O]H- + OH- = Al[18O]TOD[18O]HOH- + 4 OH-
+Al(OH)4- + [18O]T- + [18O]H- + OH- + OH- = Al[18O]T[18O]HOHOH- + 4 OH-
+Al(OH)4- + [18O]T- + [18O]H- + OH- + OD- = Al[18O]T[18O]HOHOD- + 4 OH-
+Al(OH)4- + [18O]T- + [18O]H- + OD- + OH- = Al[18O]T[18O]HODOH- + 4 OH-
+Al(OH)4- + [18O]T- + [18O]D- + OH- + OH- = Al[18O]T[18O]DOHOH- + 4 OH-
 #
 # Added AlSO4+ reactions 16Dec09
 #
@@ -6757,9 +6761,9 @@ AlSO4+ + [34S]O4-2 = Al[34S]O4+ + SO4-2
 # Added Al(SO4)2- reactions 16Dec09
 # Revised 17Dec09, limited the number of species
 #
-Al(SO4)2- + SO4-2 + [34S]O4-2 = AlSO4[34S]O4- + 2SO4-2
-Al(SO4)2- + [34S]O4-2 + SO4-2 = Al[34S]O4SO4- + 2SO4-2
-Al(SO4)2- + [34S]O4-2 + [34S]O4-2 = Al[34S]O4[34S]O4- + 2SO4-2
+Al(SO4)2- + SO4-2 + [34S]O4-2 = AlSO4[34S]O4- + 2 SO4-2
+Al(SO4)2- + [34S]O4-2 + SO4-2 = Al[34S]O4SO4- + 2 SO4-2
+Al(SO4)2- + [34S]O4-2 + [34S]O4-2 = Al[34S]O4[34S]O4- + 2 SO4-2
 #
 # Added AlHSO4+2 reactions 16Dec09
 #
@@ -6789,47 +6793,47 @@ PHASES
 #
 HDO(g)
      HDO(g) + H2O(l) = H2O(g) + HDO(aq)
-     -add_logk       Log_alpha_D_H2O(g)/H2O(l)              -1.0
+     -add_logk Log_alpha_D_H2O(g)/H2O(l) -1
 
 HTO(g)
      HTO(g) + H2O(l) = H2O(g) + HTO(aq)
-     -add_logk       Log_alpha_T_H2O(g)/H2O(l)              -1.0
+     -add_logk Log_alpha_T_H2O(g)/H2O(l) -1
 
 DTO(g)
      DTO(g) + H2O(g) = HDO(g) + HTO(g)
-     log_k           0.301029995663                          # log10(2)
+     log_k 0.301029995663 # log10(2)
 
 D2O(g)
-     D2O(g) + H2O(g) = 2HDO(g)
-     log_k           0.602059991327962396                   # log10(4)
+     D2O(g) + H2O(g) = 2 HDO(g)
+     log_k 0.602059991327962396 # log10(4)
 
 T2O(g)
-     T2O(g) + H2O(g) = 2HTO(g)
-     log_k           0.602059991327962396                   # log10(4)
+     T2O(g) + H2O(g) = 2 HTO(g)
+     log_k 0.602059991327962396 # log10(4)
 
 H2[18O](g)
      H2[18O](g) + H2O(l) = H2O(g) + H2[18O](aq)
-     -add_logk       Log_alpha_18O_H2O(g)/H2O(l)              -1.0
+     -add_logk Log_alpha_18O_H2O(g)/H2O(l) -1
 
 HD[18O](g)
      HD[18O](g) + H2O(g) = HDO(g) + H2[18O](g)
-     log_k           0.0
+     log_k 0
 
 HT[18O](g)
      HT[18O](g) + H2O(g) = HTO(g) + H2[18O](g)
-     log_k           0.0
+     log_k 0
 
 D2[18O](g)
      D2[18O](g) + H2O(g) = D2O(g) + H2[18O](g)
-     log_k           0.0
+     log_k 0
 
 T2[18O](g)
      T2[18O](g) + H2O(g) = T2O(g) + H2[18O](g)
-     log_k           0.0
+     log_k 0
 
 DT[18O](g)
      DT[18O](g) + H2O(g) = DTO(g) + H2[18O](g)
-     log_k           0.0
+     log_k 0
 #
 # O2 gas - O2 aqueous
 # last update March 20, 2006
@@ -6839,11 +6843,11 @@ DT[18O](g)
 O[18O](g)
      O[18O](g) + H2O(l) = O2(g) + H2[18O](aq)
 ## symmetry K ??
-     -add_logk       Log_alpha_18O_O2(g)/H2O(l)               -1.0
+     -add_logk Log_alpha_18O_O2(g)/H2O(l) -1
 
 [18O]2(g)
-     [18O]2(g) + O2(g) = 2O[18O](g)
-     log_k           0.602059991327962396                   # log10(4)
+     [18O]2(g) + O2(g) = 2 O[18O](g)
+     log_k 0.602059991327962396 # log10(4)
 #
 # H2 gas - H2 aqueous
 # last update March 20, 2006
@@ -6852,23 +6856,23 @@ O[18O](g)
 #
 HD(g)
      HD(g) + H2O(l) = H2(g) + HDO(aq)
-     -add_logk       Log_alpha_D_H2(g)/H2O(l)               -1.0
+     -add_logk Log_alpha_D_H2(g)/H2O(l) -1
 
 HT(g)
      HT(g) + H2O(l) = H2(g) + HTO(aq)
-     -add_logk       Log_alpha_T_H2(g)/H2O(l)               -1.0
+     -add_logk Log_alpha_T_H2(g)/H2O(l) -1
 
 D2(g)
-     D2(g) + H2(g) = 2HD(g)
-     log_k           0.602059991327962396                   # log10(4)
-         
+     D2(g) + H2(g) = 2 HD(g)
+     log_k 0.602059991327962396 # log10(4)
+
 T2(g)
-     T2(g) + H2(g) = 2HT(g)
-     log_k           0.602059991327962396                   # log10(4)
+     T2(g) + H2(g) = 2 HT(g)
+     log_k 0.602059991327962396 # log10(4)
 
 DT(g)
      DT(g) + H2(g) = HD(g) + HT(g)
-     log_k           0.301029995663                          # log10(2)
+     log_k 0.301029995663 # log10(2)
 #
 # CO2 gas - CO2 aqueous
 # last update March 20, 2006
@@ -6877,36 +6881,36 @@ DT(g)
 #
 CO[18O](g)
      CO[18O](g) + H2O(l) = H2[18O](aq) + CO2(g)
-     log_k           -0.301029995663                          # -log10(2)
-     -add_logk       Log_alpha_18O_CO2(g)/H2O(l)            -1.0
+     log_k -0.301029995663 # -log10(2)
+     -add_logk Log_alpha_18O_CO2(g)/H2O(l) -1
 
 C[18O]2(g)
-     C[18O]2(g) + CO2(g) = 2CO[18O](g)
-     log_k           0.602059991327962396                   # log10(4)
+     C[18O]2(g) + CO2(g) = 2 CO[18O](g)
+     log_k 0.602059991327962396 # log10(4)
 
 [13C]O2(g)
      [13C]O2(g) + CO2(aq) = [13C]O2(aq) + CO2(g)
-     -add_logk       Log_alpha_13C_CO2(g)/CO2(aq)            -1.0
+     -add_logk Log_alpha_13C_CO2(g)/CO2(aq) -1
 
 [13C]O[18O](g)
      [13C]O[18O](g) + CO2(g) = [13C]O2(g) + CO[18O](g)
-     log_k           0
+     log_k 0
 
 [13C][18O]2(g)
      [13C][18O]2(g) + CO2(g) = C[18O]2(g) + [13C]O2(g)
-     log_k           0
+     log_k 0
 
 [14C]O2(g)
      [14C]O2(g) + CO2(aq) = [14C]O2(aq) + CO2(g)
-     -add_logk       Log_alpha_14C_CO2(g)/CO2(aq)            -1.0
+     -add_logk Log_alpha_14C_CO2(g)/CO2(aq) -1
 
 [14C]O[18O](g)
      [14C]O[18O](g) + CO2(g) = [14C]O2(g) + CO[18O](g)
-     log_k           0
+     log_k 0
 
 [14C][18O]2(g)
-     [14C][18O]2(g) + CO2(g) = [14C]O2(g) + C[18O]2(g) 
-     log_k           0
+     [14C][18O]2(g) + CO2(g) = [14C]O2(g) + C[18O]2(g)
+     log_k 0
 #
 # Calcite
 # last update Feb 13, 2006
@@ -6914,63 +6918,63 @@ C[18O]2(g)
 # Checked September 19, 2006
 #
 CaCO2[18O](s)
-     CaCO2[18O](s) + H2O(l) = H2[18O](aq) + Calcite(s) 
-     log_k           -0.477121254719                          # -log10(3) ???
-     -add_logk       Log_alpha_18O_Calcite/H2O(l)            -1.0
+     CaCO2[18O](s) + H2O(l) = H2[18O](aq) + Calcite(s)
+     log_k -0.477121254719 # -log10(3) ???
+     -add_logk Log_alpha_18O_Calcite/H2O(l) -1
 
 CaCO[18O]2(s)
-     CaCO[18O]2(s) + Calcite(s) = 2CaCO2[18O](s)
-     log_k           0.477121254719                        # log10(3)
+     CaCO[18O]2(s) + Calcite(s) = 2 CaCO2[18O](s)
+     log_k 0.477121254719 # log10(3)
 
 CaC[18O]3(s)
-     CaC[18O]3(s) + 2Calcite(s) = 3CaCO2[18O](s)
-     log_k           1.431363764158                         # log10(27)
+     CaC[18O]3(s) + 2 Calcite(s) = 3 CaCO2[18O](s)
+     log_k 1.431363764158 # log10(27)
 
 Ca[13C]O3(s)
      Ca[13C]O3(s) + CO2 = [13C]O2 + Calcite(s)
-     -add_logk       Log_alpha_13C_Calcite/CO2(aq)           -1.0
+     -add_logk Log_alpha_13C_Calcite/CO2(aq) -1
 
 Ca[13C]O2[18O](s)
      Ca[13C]O2[18O](s) + Calcite(s) = Ca[13C]O3(s) + CaCO2[18O](s)
-     log_k           0
+     log_k 0
 
 Ca[13C]O[18O]2(s)
      Ca[13C]O[18O]2(s) + Calcite(s) = Ca[13C]O3(s) + CaCO[18O]2(s)
-     log_k           0
+     log_k 0
 
 Ca[13C][18O]3(s)
      Ca[13C][18O]3(s) + Calcite(s) = Ca[13C]O3(s) + CaC[18O]3(s)
-     log_k           0
+     log_k 0
 
 Ca[14C]O3(s)
      Ca[14C]O3(s) + CO2 = Calcite(s) + [14C]O2
-     -add_logk       Log_alpha_14C_Calcite/CO2(aq)           -1.0
+     -add_logk Log_alpha_14C_Calcite/CO2(aq) -1
 
 Ca[14C]O2[18O](s)
      Ca[14C]O2[18O](s) + Calcite(s) = Ca[14C]O3(s) + CaCO2[18O](s)
-     log_k           0
+     log_k 0
 
 Ca[14C]O[18O]2(s)
      Ca[14C]O[18O]2(s) + Calcite(s) = Ca[14C]O3(s) + CaCO[18O]2(s)
-     log_k           0
+     log_k 0
 
 Ca[14C][18O]3(s)
      Ca[14C][18O]3(s) + Calcite(s) = Ca[14C]O3(s) + CaC[18O]3(s)
-     log_k           0
+     log_k 0
 #
 # Pyrite, March 20, 2006
 # Update September 28, 2006
 # Checked September 28, 2006
-# 
+#
 Pyrite_FeS[34S]
      FeS[34S](s) + HS- = Pyrite(s) + H[34S]-
-     -add_logk       Log_alpha_34S_Pyrite/HS-               -1.0
+     -add_logk Log_alpha_34S_Pyrite/HS- -1
 
 Pyrite_Fe[34S]S
      Fe[34S]S(s) = Pyrite_FeS[34S](s)
 
 Pyrite_Fe[34S]2
-     Fe[34S]2(s) + Pyrite(s) = 2Pyrite_FeS[34S](s)
+     Fe[34S]2(s) + Pyrite(s) = 2 Pyrite_FeS[34S](s)
 #
 # CH4 reactions
 # last update March 20, 2006
@@ -6979,53 +6983,53 @@ Pyrite_Fe[34S]2
 #
 CH3D(g)
      CH3D(g) + H2O(l) = CH4(g) + HDO(aq)
-     log_k           -0.301029995663                          # -log10(2)   ???
-     -add_logk       Log_alpha_D_CH4(g)/H2O(l)      -1.0
+     log_k -0.301029995663 # -log10(2) ???
+     -add_logk Log_alpha_D_CH4(g)/H2O(l) -1
 
 CH2D2(g)
-     CH2D2(g) + CH4(g) = 2CH3D(g)
-     log_k           0.42596873227228                    # log10(8/3)
+     CH2D2(g) + CH4(g) = 2 CH3D(g)
+     log_k 0.42596873227228 # log10(8/3)
 
 CHD3(g)
-     CHD3(g) + 2CH4(g) = 3CH3D(g)
-     log_k           1.20411998265                          # log10(16)
+     CHD3(g) + 2 CH4(g) = 3 CH3D(g)
+     log_k 1.20411998265 # log10(16)
 
 CD4(g)
-     CD4(g) + 3CH4(g) = 4CH3D(g)
-     log_k           2.408239965311                        # log10(256)
+     CD4(g) + 3 CH4(g) = 4 CH3D(g)
+     log_k 2.408239965311 # log10(256)
 
 CH3T(g)
      CH3T(g) + H2O(l) = CH4(g) + HTO(aq)
-     log_k           -0.301029995663                          # -log10(2)   ???
-     -add_logk       Log_alpha_T_CH4(g)/H2O(l)           -1.0
+     log_k -0.301029995663 # -log10(2) ???
+     -add_logk Log_alpha_T_CH4(g)/H2O(l) -1
 
 CH2T2(g)
-     CH2T2(g) + CH4(g) = 2CH3T(g)
-     log_k           0.42596873227228                    # log10(8/3)
+     CH2T2(g) + CH4(g) = 2 CH3T(g)
+     log_k 0.42596873227228 # log10(8/3)
 
 CHT3(g)
-     CHT3(g) + 2CH4(g) = 3CH3T(g)
-     log_k           1.20411998265                          # log10(16)
+     CHT3(g) + 2 CH4(g) = 3 CH3T(g)
+     log_k 1.20411998265 # log10(16)
 
 CT4(g)
-     CT4(g) + 3CH4(g) = 4CH3T(g)
-     log_k           2.408239965311                        # log10(256)
+     CT4(g) + 3 CH4(g) = 4 CH3T(g)
+     log_k 2.408239965311 # log10(256)
 
 CD3T(g)
      CD3T(g) + CH4(g) = CHD3(g) + CH3T(g)
-     log_k           0.602059991327962396                   # log10(4)
+     log_k 0.602059991327962396 # log10(4)
 
 CD2T2(g)
      CD2T2(g) + CH4(g) = CH2D2(g) + CH2T2(g)
-     log_k           0.7781512503836                      # log10(6)
+     log_k 0.7781512503836 # log10(6)
 
 CDT3(g)
      CDT3(g) + CH4(g) = CHT3(g) + CH3D(g)
-     log_k           0.602059991327962396                   # log10(4)
+     log_k 0.602059991327962396 # log10(4)
 
 [13C]H4(g)
      [13C]H4(g) + CO2(aq) = [13C]O2(aq) + CH4(g)
-     -add_logk       Log_alpha_13C_CH4(g)/CO2(aq)    -1.0
+     -add_logk Log_alpha_13C_CH4(g)/CO2(aq) -1
 
 [13C]H3D(g)
      [13C]H3D(g) + CH4(g) = CH3D(g) + [13C]H4(g)
@@ -7056,50 +7060,50 @@ CDT3(g)
 
 [13C]D2T2(g)
      [13C]D2T2(g) + CH4(g) = CD2T2(g) + [13C]H4(g)
-     
+
 [13C]DT3(g)
      [13C]DT3(g) + CH4(g) = CDT3(g) + [13C]H4(g)
-     
+
 [13C]T4(g)
      [13C]T4(g) + CH4(g) = CT4(g) + [13C]H4(g)
-     
+
 [14C]H4(g)
      [14C]H4(g) + CO2(aq) = [14C]O2(aq) + CH4(g)
-     -add_logk       Log_alpha_14C_CH4(g)/CO2(aq)    -1.0
-     
+     -add_logk Log_alpha_14C_CH4(g)/CO2(aq) -1
+
 [14C]H3D(g)
      [14C]H3D(g) + CH4(g) = CH3D(g) + [14C]H4(g)
-     
+
 [14C]H2D2(g)
      [14C]H2D2(g) + CH4(g) = CH2D2(g) + [14C]H4(g)
-     
+
 [14C]HD3(g)
      [14C]HD3(g) + CH4(g) = CHD3(g) + [14C]H4(g)
 
 [14C]D4(g)
      [14C]D4(g) + CH4(g) = CD4(g) + [14C]H4(g)
-     
+
 [14C]H3T(g)
      [14C]H3T(g) + CH4(g) = CH3T(g) + [14C]H4(g)
-     
+
 [14C]H2T2(g)
      [14C]H2T2(g) + CH4(g) = CH2T2(g) + [14C]H4(g)
-     
+
 [14C]HT3(g)
      [14C]HT3(g) + CH4(g) = CHT3(g) + [14C]H4(g)
-     
+
 [14C]T4(g)
      [14C]T4(g) + CH4(g) = CT4(g) + [14C]H4(g)
-     
+
 [14C]D3T(g)
      [14C]D3T(g) + CH4(g) = CD3T(g) + [14C]H4(g)
-     
+
 [14C]D2T2(g)
      [14C]D2T2(g) + CH4(g) = CD2T2(g) + [14C]H4(g)
-     
+
 [14C]DT3(g)
      [14C]DT3(g) + CH4(g) = CDT3(g) + [14C]H4(g)
-     
+
 [14C]T4(g)
      [14C]T4(g) + CH4(g) = CT4(g) + [14C]H4(g)
 #
@@ -7109,27 +7113,27 @@ CDT3(g)
 #
 HDS(g)
      HDS(g) + H2S(aq) = HDS(aq) + H2S(g)
-     -add_logk       Log_alpha_D_H2S(g)/H2S(aq)      -1.0
+     -add_logk Log_alpha_D_H2S(g)/H2S(aq) -1
 
 D2S(g)
-     D2S(g) + H2S(g) = 2HDS(g)
-     log_k           0.602059991327962396             # log10(4)
+     D2S(g) + H2S(g) = 2 HDS(g)
+     log_k 0.602059991327962396 # log10(4)
 
 HTS(g)
      HTS(g) + H2S(aq) = HTS(aq) + H2S(g)
-     -add_logk       Log_alpha_T_H2S(g)/H2S(aq)      -1.0
+     -add_logk Log_alpha_T_H2S(g)/H2S(aq) -1
 
 T2S(g)
-     T2S(g) + H2S(g) = 2HTS(g)
-     log_k           0.602059991327962396             # log10(4)
+     T2S(g) + H2S(g) = 2 HTS(g)
+     log_k 0.602059991327962396 # log10(4)
 
 DTS(g)
      DTS(g) + H2S(g) = HDS(g) + HTS(g)
-     log_k           0.301029995663                  # log10(2)
+     log_k 0.301029995663 # log10(2)
 
 H2[34S](g)
      H2[34S](g) + H2S(aq) = H2[34S](aq) + H2S(g)
-     -add_logk       Log_alpha_34S_H2S(g)/H2S(aq)    -1.0
+     -add_logk Log_alpha_34S_H2S(g)/H2S(aq) -1
 
 HD[34S](g)
      HD[34S](g) + H2S(g) = HDS(g) + H2[34S](g)
@@ -7151,60 +7155,60 @@ DT[34S](g)
 #
 Ca[34S]O4:2H2O
      Ca[34S]O4:2H2O + SO4-2 = [34S]O4-2 + Gypsum(s)
-     -add_logk       Log_alpha_34S_Gypsum/SO4-2       -1.0
+     -add_logk Log_alpha_34S_Gypsum/SO4-2 -1
 
 Ca[34S]O4
      Ca[34S]O4 + SO4-2 = [34S]O4-2 + Anhydrite(s)
-     -add_logk       Log_alpha_34S_Anhydrite/SO4-2    -1.0
+     -add_logk Log_alpha_34S_Anhydrite/SO4-2 -1
 #
 #  Nitrogen phases
 #  Checked September 19, 2006
 #
 N[15N](g)
      N[15N](g) + N2(aq) = N[15N](aq) + N2(g)
-     -add_logk       Log_alpha_15N_N2(g)/N2(aq)              -1.0            
+     -add_logk Log_alpha_15N_N2(g)/N2(aq) -1
 
 [15N]2(g)
-     [15N]2(g) + N2(g) = 2N[15N](g)
-     log_k           0.602059991327962396                   # log10(4)
+     [15N]2(g) + N2(g) = 2 N[15N](g)
+     log_k 0.602059991327962396 # log10(4)
 
 NH2D(g)
      NH2D(g) + H2O(l) = NH3(g) + HDO(aq)
 ## symmetry K??
-     -add_logk       Log_alpha_D_NH3(g)/H2O(l)                -1.0
+     -add_logk Log_alpha_D_NH3(g)/H2O(l) -1
 
 NHD2(g)
-     NHD2(g) + NH3(g) = 2NH2D(g)
-     log_k           0.477121254719                        # log10(3)
+     NHD2(g) + NH3(g) = 2 NH2D(g)
+     log_k 0.477121254719 # log10(3)
 
 ND3(g)
-     ND3(g) + 2NH3(g) = 3NH2D(g)
-         -logk           1.431363764158                         # log10(27)
+     ND3(g) + 2 NH3(g) = 3 NH2D(g)
+         -logk 1.431363764158 # log10(27)
 
 NH2T(g)
      NH2T(g) + H2O(l) = NH3(g) + HTO(aq)
 ## symmetry K??
-     -add_logk       Log_alpha_T_NH3(g)/H2O(l)                -1.0
+     -add_logk Log_alpha_T_NH3(g)/H2O(l) -1
 
 NHT2(g)
-     NHT2(g) + NH3(g) = 2NH2T(g)
-     log_k           0.477121254719                        # log10(3)
+     NHT2(g) + NH3(g) = 2 NH2T(g)
+     log_k 0.477121254719 # log10(3)
 
 NT3(g)
-     NT3(g) + 2NH3(g) = 3NH2T(g)
-         -logk           1.431363764158                         # log10(27)
+     NT3(g) + 2 NH3(g) = 3 NH2T(g)
+         -logk 1.431363764158 # log10(27)
 
 ND2T(g)
      ND2T(g) + NH3(g) = NHD2(g) + NH2T(g)
-     log_k           0.477121254719                        # log10(3)
+     log_k 0.477121254719 # log10(3)
 
 NDT2(g)
      NDT2(g) + NH3(g) = NH2D(g) + NHT2(g)
-     log_k           0.477121254719                        # log10(3)
+     log_k 0.477121254719 # log10(3)
 
 [15N]H3(g)
      [15N]H3(g) + NH3(aq) = [15N]H3(aq) + NH3(g)
-     -add_logk       Log_alpha_15N_NH3(g)/NH3(aq)            -1.0            
+     -add_logk Log_alpha_15N_NH3(g)/NH3(aq) -1
 
 [15N]H2D(g)
      [15N]H2D(g) + NH3(g) = NH2D(g) + [15N]H3(g)
diff --git a/llnl.dat b/llnl.dat
index 0c1904c4..64b2c231 100644
--- a/llnl.dat
+++ b/llnl.dat
@@ -1,8 +1,12 @@
+# File 1 = C:\GitPrograms\phreeqc3-1\database\llnl.dat, 17/05/2024  14:23, 19306 lines, 776949 bytes, md5=efbcb7244fbe9063e0020cf5d1e00458
+# Created 17 May 2024 14:30:38
+# c:\3rdParty\lsp\lsp.exe  -f2 -k="asis" -ts "llnl.dat"
+
 #  $Id: llnl.dat 12758 2017-08-01 22:09:36Z dlpark $
 #Data are from 'thermo.com.V8.R6.230' prepared by Jim Johnson at
 #Lawrence Livermore National Laboratory, in Geochemist's Workbench
 #format. Converted to Phreeqc format by Greg Anderson with help from
-#David Parkhurst. A few organic species have been omitted.  
+#David Parkhurst. A few organic species have been omitted.
 
 #Delta H of reaction calculated from Delta H of formations given in
 #thermo.com.V8.R6.230 (8 Mar 2000).
@@ -17,34 +21,34 @@
 
 LLNL_AQUEOUS_MODEL_PARAMETERS
 -temperatures
-         0.0100   25.0000   60.0000  100.0000
-       150.0000  200.0000  250.0000  300.0000
+         0.01 25 60 100
+       150 200 250 300
 #debye huckel a (adh)
 -dh_a
-         0.4939    0.5114    0.5465    0.5995
-         0.6855    0.7994    0.9593    1.2180
+         0.4939 0.5114 0.5465 0.5995
+         0.6855 0.7994 0.9593 1.218
 #debye huckel b (bdh)
 -dh_b
-         0.3253    0.3288    0.3346    0.3421
-         0.3525    0.3639    0.3766    0.3925
+         0.3253 0.3288 0.3346 0.3421
+         0.3525 0.3639 0.3766 0.3925
 -bdot
-         0.0374    0.0410    0.0438    0.0460
-         0.0470    0.0470    0.0340    0.0000
+         0.0374 0.041 0.0438 0.046
+         0.047 0.047 0.034 0
 #cco2   (coefficients for the Drummond (1981) polynomial)
 -co2_coefs
-        -1.0312              0.0012806
-          255.9                 0.4445
+        -1.0312 0.0012806
+          255.9 0.4445
       -0.001606
 NAMED_EXPRESSIONS
 #
-# formation of O2 from H2O 
-# 2H2O =  O2 + 4H+ + 4e-  
+# formation of O2 from H2O
+# 2H2O =  O2 + 4H+ + 4e-
 #
 	Log_K_O2
-	 	log_k      -85.9951
-		-delta_H	559.543	kJ/mol	# Calculated enthalpy of reaction	O2
+	 	log_k -85.9951
+		-delta_H 559.543 kJ/mol # Calculated enthalpy of reaction O2
 #	Enthalpy of formation:	-2.9 kcal/mol
-	        -analytic   38.0229    7.99407E-03   -2.7655e+004  -1.4506e+001  199838.45
+	        -analytic 38.0229 7.99407E-3 -2.7655e+4 -1.4506e+1 199838.45
 #	Range:  0-300
 
 
@@ -52,792 +56,792 @@ SOLUTION_MASTER_SPECIES
 
 #element species        alk     gfw_formula     element_gfw
 
-Acetate  HAcetate       0.0     Acetate        59.
-Ag	 Ag+		0.0	Ag		107.8682
-Ag(1)	 Ag+		0	Ag
-Ag(2)	 Ag+2   	0	Ag
-Al       Al+3           0.0     Al              26.9815
-Alkalinity HCO3-        1.0     Ca0.5(CO3)0.5   50.05
-Am	 Am+3		0.0	Am		243.0000
-Am(+2)	 Am+2		0.0	Am
-Am(+3)	 Am+3		0.0	Am
-Am(+4)	 Am+4		0.0	Am
-Am(+5)	 AmO2+		0.0	Am
-Am(+6)	 AmO2+2		0.0	Am
-Ar	 Ar		0.0	Ar		39.948
-As	 H2AsO4-	0.0	As		74.9216
-As(-3)	 AsH3		0.0	As
-As(+3)	 H2AsO3-	0.0	As
-As(+5)	 H2AsO4-	0.0	As
-Au	 Au+		0.0	Au		196.9665
-Au(+1)	 Au+		0.0	Au
-Au(+3)	 Au+3		0.0	Au
+Acetate HAcetate 0 Acetate 59
+Ag Ag+ 0 Ag 107.8682
+Ag(1) Ag+ 0 Ag
+Ag(2) Ag+2 0 Ag
+Al Al+3 0 Al 26.9815
+Alkalinity HCO3- 1 Ca0.5(CO3)0.5 50.05
+Am Am+3 0 Am 243
+Am(+2) Am+2 0 Am
+Am(+3) Am+3 0 Am
+Am(+4) Am+4 0 Am
+Am(+5) AmO2+ 0 Am
+Am(+6) AmO2+2 0 Am
+Ar Ar 0 Ar 39.948
+As H2AsO4- 0 As 74.9216
+As(-3) AsH3 0 As
+As(+3) H2AsO3- 0 As
+As(+5) H2AsO4- 0 As
+Au Au+ 0 Au 196.9665
+Au(+1) Au+ 0 Au
+Au(+3) Au+3 0 Au
 #B        H3BO3          0.0     B               10.811
-B        B(OH)3         0.0     B               10.811
-B(3)	 B(OH)3	 	0	B
-B(-5)	 BH4-	 	0	B
-Ba       Ba+2           0.0     Ba              137.3270
-Be	 Be+2		0.0	Be		9.0122
-Br       Br-            0.0     Br              79.904
-Br(-03)	 Br3- 		0	Br
-Br(-1)	 Br-		0	Br
-Br(0)	 Br2		0	Br
-Br(1)	 BrO-		0	Br
-Br(5)	 BrO3-		0	Br
-Br(7)	 BrO4-		0	Br
-C(-4)	CH4		0.0	CH4
-C(-3)	C2H6		0.0	C2H6
-C(-2)	C2H4		0.0	C2H4
-C        HCO3-          1.0     HCO3            12.0110
-C(+2)	 CO		0	C
-C(+4)    HCO3-          1.0     HCO3
-Ca       Ca+2           0.0     Ca              40.078
-Cyanide  Cyanide-	1.0     CN		26.
-Cd       Cd+2           0.0     Cd              112.411
-Ce	 Ce+3		0.0	Ce		140.115
-Ce(+2)	 Ce+2		0.0	Ce
-Ce(+3)	 Ce+3		0.0	Ce
-Ce(+4)	 Ce+4		0.0	Ce
-Cl       Cl-            0.0     Cl              35.4527
-Cl(-1)	 Cl-		0	Cl
-Cl(1)	 ClO-		0	Cl
-Cl(3)	 ClO2-		0	Cl
-Cl(5)	 ClO3-		0	Cl
-Cl(7)	 ClO4-		0	Cl
-Co	 Co+2		0.0	Co		58.9332
-Co(+2)	 Co+2		0.0	Co
-Co(+3)	 Co+3		0.0	Co
-Cr	 CrO4-2		0.0	CrO4-2  	51.9961
-Cr(+2)	 Cr+2		0.0	Cr
-Cr(+3)	 Cr+3		0.0	Cr
-Cr(+5)	 CrO4-3		0.0	Cr
-Cr(+6)	 CrO4-2		0.0	Cr
-Cs	 Cs+		0.0	Cs		132.9054
-Cu       Cu+2           0.0     Cu              63.546
-Cu(+1)   Cu+1           0.0     Cu
-Cu(+2)   Cu+2           0.0     Cu
-Dy	 Dy+3		0.0	Dy		162.50
-Dy(+2)	 Dy+2		0.0	Dy
-Dy(+3)	 Dy+3		0.0	Dy
-E        e-             0.0     0.0             0.0
-Er	 Er+3		0.0	Er		167.26
-Er(+2)	 Er+2		0.0	Er
-Er(+3)	 Er+3		0.0	Er
-Ethylene Ethylene       0.0     Ethylene        28.0536 
-Eu	 Eu+3		0.0	Eu		151.965
-Eu(+2)	 Eu+2		0.0	Eu
-Eu(+3)	 Eu+3		0.0	Eu
-F        F-             0.0     F               18.9984
-Fe       Fe+2           0.0     Fe              55.847
-Fe(+2)   Fe+2           0.0     Fe
-Fe(+3)   Fe+3           -2.0    Fe
-Ga	 Ga+3		0.0	Ga		69.723
-Gd	 Gd+3		0.0	Gd		157.25
-Gd(+2)	 Gd+2		0.0	Gd
-Gd(+3)	 Gd+3		0.0	Gd
-H        H+             -1.     H               1.0079
-H(0)     H2             0.0     H
-H(+1)    H+             -1.     0.0
-He	 He		0.0	He		4.0026
-He(0)	 He		0.0	He
-Hf	 Hf+4		0.0	Hf		178.49
-Hg	 Hg+2		0.0	Hg		200.59
-Hg(+1)	 Hg2+2		0.0	Hg
-Hg(+2)	 Hg+2		0.0	Hg
-Ho	 Ho+3		0.0	Ho		164.9303
-Ho(+2)	 Ho+2		0.0	Ho
-Ho(+3)	 Ho+3		0.0	Ho
-I	 I-		0.0	I		126.9045
-I(-03)   I3-		0	I
-I(-1)	 I-		0.0	I
-I(+1)	 IO-		0.0	I
-I(+5)	 IO3-		0.0	I
-I(+7)	 IO4-		0.0	I
-In	 In+3		0.0	In		114.82
-K        K+             0.0     K               39.0983
-Kr	 Kr		0.0	Kr		83.80
-Kr(0)	 Kr		0.0	Kr
-La	 La+3		0.0	La		138.9055
-La(2)	 La+2		0	La
-La(3)	 La+3		0	La
-Li       Li+            0.0     Li              6.9410
-Lu	 Lu+3		0.0	Lu		174.967
-Mg       Mg+2           0.0     Mg              24.305
-Mn       Mn+2           0.0     Mn              54.938
-Mn(+2)   Mn+2           0.0     Mn
-Mn(+3)   Mn+3           0.0     Mn
-Mn(+6)   MnO4-2		0	Mn
-Mn(+7)   MnO4-		0	Mn
-Mo	 MoO4-2		0.0	Mo		95.94
-N        NH3            1.0     N               14.0067
-N(-3)    NH3            1.0     N
-N(-03)   N3-		0.0	N
-N(0)     N2             0.0     N
-N(+3)    NO2-           0.0     N
-N(+5)    NO3-           0.0     N
-Na       Na+            0.0     Na              22.9898
-Nd	 Nd+3		0.0	Nd		144.24
-Nd(+2)	 Nd+2		0.0	Nd
-Nd(+3)	 Nd+3		0.0	Nd
-Ne	 Ne		0.0	Ne		20.1797
+B B(OH)3 0 B 10.811
+B(3) B(OH)3 0 B
+B(-5) BH4- 0 B
+Ba Ba+2 0 Ba 137.327
+Be Be+2 0 Be 9.0122
+Br Br- 0 Br 79.904
+Br(-03) Br3- 0 Br
+Br(-1) Br- 0 Br
+Br(0) Br2 0 Br
+Br(1) BrO- 0 Br
+Br(5) BrO3- 0 Br
+Br(7) BrO4- 0 Br
+C(-4) CH4 0 CH4
+C(-3) C2H6 0 C2H6
+C(-2) C2H4 0 C2H4
+C HCO3- 1 HCO3 12.011
+C(+2) CO 0 C
+C(+4) HCO3- 1 HCO3
+Ca Ca+2 0 Ca 40.078
+Cyanide Cyanide- 1 CN 26
+Cd Cd+2 0 Cd 112.411
+Ce Ce+3 0 Ce 140.115
+Ce(+2) Ce+2 0 Ce
+Ce(+3) Ce+3 0 Ce
+Ce(+4) Ce+4 0 Ce
+Cl Cl- 0 Cl 35.4527
+Cl(-1) Cl- 0 Cl
+Cl(1) ClO- 0 Cl
+Cl(3) ClO2- 0 Cl
+Cl(5) ClO3- 0 Cl
+Cl(7) ClO4- 0 Cl
+Co Co+2 0 Co 58.9332
+Co(+2) Co+2 0 Co
+Co(+3) Co+3 0 Co
+Cr CrO4-2 0 CrO4-2 51.9961
+Cr(+2) Cr+2 0 Cr
+Cr(+3) Cr+3 0 Cr
+Cr(+5) CrO4-3 0 Cr
+Cr(+6) CrO4-2 0 Cr
+Cs Cs+ 0 Cs 132.9054
+Cu Cu+2 0 Cu 63.546
+Cu(+1) Cu+1 0 Cu
+Cu(+2) Cu+2 0 Cu
+Dy Dy+3 0 Dy 162.5
+Dy(+2) Dy+2 0 Dy
+Dy(+3) Dy+3 0 Dy
+E e- 1 0 0
+Er Er+3 0 Er 167.26
+Er(+2) Er+2 0 Er
+Er(+3) Er+3 0 Er
+Ethylene Ethylene 0 Ethylene 28.0536
+Eu Eu+3 0 Eu 151.965
+Eu(+2) Eu+2 0 Eu
+Eu(+3) Eu+3 0 Eu
+F F- 0 F 18.9984
+Fe Fe+2 0 Fe 55.847
+Fe(+2) Fe+2 0 Fe
+Fe(+3) Fe+3 -2 Fe
+Ga Ga+3 0 Ga 69.723
+Gd Gd+3 0 Gd 157.25
+Gd(+2) Gd+2 0 Gd
+Gd(+3) Gd+3 0 Gd
+H H+ -1 H 1.0079
+H(0) H2 0 H
+H(+1) H+ -1 0
+He He 0 He 4.0026
+He(0) He 0 He
+Hf Hf+4 0 Hf 178.49
+Hg Hg+2 0 Hg 200.59
+Hg(+1) Hg2+2 0 Hg
+Hg(+2) Hg+2 0 Hg
+Ho Ho+3 0 Ho 164.9303
+Ho(+2) Ho+2 0 Ho
+Ho(+3) Ho+3 0 Ho
+I I- 0 I 126.9045
+I(-03) I3- 0 I
+I(-1) I- 0 I
+I(+1) IO- 0 I
+I(+5) IO3- 0 I
+I(+7) IO4- 0 I
+In In+3 0 In 114.82
+K K+ 0 K 39.0983
+Kr Kr 0 Kr 83.8
+Kr(0) Kr 0 Kr
+La La+3 0 La 138.9055
+La(2) La+2 0 La
+La(3) La+3 0 La
+Li Li+ 0 Li 6.941
+Lu Lu+3 0 Lu 174.967
+Mg Mg+2 0 Mg 24.305
+Mn Mn+2 0 Mn 54.938
+Mn(+2) Mn+2 0 Mn
+Mn(+3) Mn+3 0 Mn
+Mn(+6) MnO4-2 0 Mn
+Mn(+7) MnO4- 0 Mn
+Mo MoO4-2 0 Mo 95.94
+N NH3 1 N 14.0067
+N(-3) NH3 1 N
+N(-03) N3- 0 N
+N(0) N2 0 N
+N(+3) NO2- 0 N
+N(+5) NO3- 0 N
+Na Na+ 0 Na 22.9898
+Nd Nd+3 0 Nd 144.24
+Nd(+2) Nd+2 0 Nd
+Nd(+3) Nd+3 0 Nd
+Ne Ne 0 Ne 20.1797
 #Ne(0)	 Ne		0.0	Ne
-Ni	 Ni+2		0.0	Ni		58.69
-Np	 Np+4		0.0	Np		237.048
-Np(+3)	 Np+3		0.0	Np
-Np(+4)	 Np+4		0.0	Np
-Np(+5)	 NpO2+		0.0	Np
-Np(+6)	 NpO2+2		0.0	Np
-O        H2O            0.0     O               15.994
-O(-2)    H2O            0.0     0.0
-O(0)     O2             0.0     O
+Ni Ni+2 0 Ni 58.69
+Np Np+4 0 Np 237.048
+Np(+3) Np+3 0 Np
+Np(+4) Np+4 0 Np
+Np(+5) NpO2+ 0 Np
+Np(+6) NpO2+2 0 Np
+O H2O 0 O 15.994
+O(-2) H2O 0 0
+O(0) O2 0 O
 O_phthalate O_phthalate-2 0 1 1
-P        HPO4-2         2.0     P               30.9738
-P(-3)	 PH4+		0	P
-P(5)     HPO4-2         2.0     P
-Pb       Pb+2           0.0     Pb              207.20 
-Pb(+2)	 Pb+2		0.0	Pb
-Pb(+4)	 Pb+4		0.0	Pb
-Pd	 Pd+2		0.0	Pd		106.42
-Pm	 Pm+3		0.0	Pm		147.00
-Pm(+2)	 Pm+2		0.0	Pm
-Pm(+3)	 Pm+3		0.0	Pm
-Pr	 Pr+3		0.0	Pr		140.9076
-Pr(+2)	 Pr+2		0.0	Pr
-Pr(+3)	 Pr+3		0.0	Pr
-Pu	 Pu+4		0.0	Pu		244.00
-Pu(+3)	 Pu+3		0.0	Pu
-Pu(+4)	 Pu+4		0.0	Pu
-Pu(+5)	 PuO2+		0.0	Pu
-Pu(+6)	 PuO2+2		0.0	Pu
-Ra	 Ra+2		0.0	Ra		226.025
-Rb	 Rb+		0.0	Rb		85.4678
-Re	 ReO4-		0.0	Re		186.207
-Rn	 Rn		0.0	Rn		222.00
-Ru	 RuO4-2		0.0	Ru		101.07
-Ru(+2)	 Ru+2		0.0	Ru
-Ru(+3)	 Ru+3		0.0	Ru
-Ru(+4)	 Ru(OH)2+2	0.0	Ru
-Ru(+6)	 RuO4-2		0.0	Ru
-Ru(+7)	 RuO4-		0.0	Ru
-Ru(+8)	 RuO4		0.0	Ru
-S	 SO4-2          0.0     SO4             32.066
-S(-2)	 HS-            1.0     S
-S(+2)	 S2O3-2		0.0	S
-S(+3)	 S2O4-2		0.0	S
-S(+4)	 SO3-2		0.0	S
-S(+5)	 S2O5-2		0.0	S
-S(+6)	 SO4-2          0.0     SO4
-S(+7)	 S2O8-2		0.0	S
-S(+8)	 HSO5-		0.0	S
-Sb	 Sb(OH)3	0.0	Sb		121.75
-Sc	 Sc+3		0.0	Sc		44.9559
-Se	 SeO3-2		0.0	Se		78.96
-Se(-2)	 HSe-		0.0	Se
-Se(+4)	 SeO3-2		0.0	Se
-Se(+6)	 SeO4-2		0.0	Se
-Si       SiO2         0.0     SiO2            28.0855
-Sm	 Sm+3		0.0	Sm		150.36
-Sm(+2)	 Sm+2		0.0	Sm
-Sm(+3)	 Sm+3		0.0	Sm
-Sn	 Sn+2		0.0	Sn		118.71
-Sn(+2)	 Sn+2		0.0	Sn
-Sn(+4)	 Sn+4		0.0	Sn
-Sr       Sr+2           0.0     Sr              87.62
-Tb	 Tb+3		0.0	Tb		158.9253
-Tb(+2)	 Tb+2		0.0	Tb
-Tb(+3)	 Tb+3		0.0	Tb
-Tc	 TcO4-		0.0	Tc		98.00
-Tc(+3)	 Tc+3		0.0	Tc
-Tc(+4)	 TcO+2		0.0	Tc
-Tc(+5)	 TcO4-3		0.0	Tc
-Tc(+6)	 TcO4-2		0.0	Tc
-Tc(+7)	 TcO4-		0.0	Tc
-Thiocyanate Thiocyanate- 0.0    SCN             58.
-Th	 Th+4		0.0	Th		232.0381
-Ti	 Ti(OH)4	0.0	Ti		47.88
-Tl	 Tl+		0.0	Tl		204.3833
-Tl(+1)	 Tl+		0.0	Tl
-Tl(+3)	 Tl+3		0.0	Tl
-Tm	 Tm+3		0.0	Tm		168.9342
-Tm(+2)	 Tm+2		0.0	Tm
-Tm(+3)	 Tm+3		0.0	Tm
-U	 UO2+2		0.0	U		238.0289
-U(+3)	 U+3		0.0	U
-U(+4)	 U+4		0.0	U
-U(+5)	 UO2+		0.0	U
-U(+6)	 UO2+2		0.0	U
-V	 VO+2		0.0	V		50.9415
-V(+3)	 V+3		0.0	V
-V(+4)	 VO+2		0.0	V
-V(+5)	 VO2+		0.0	V
-W	 WO4-2		0.0	W		183.85
-Xe	 Xe		0.0	Xe		131.29
-Xe(0)	 Xe		0.0	Xe
-Y	 Y+3		0.0	Y		88.9059
-Yb	 Yb+3		0.0	Yb		173.04
-Yb(+2)	 Yb+2		0.0	Yb
-Yb(+3)	 Yb+3		0.0	Yb
-Zn       Zn+2           0.0     Zn              65.39
-Zr	 Zr(OH)2+2	0.0	Zr		91.224
+P HPO4-2 2 P 30.9738
+P(-3) PH4+ 0 P
+P(5) HPO4-2 2 P
+Pb Pb+2 0 Pb 207.2
+Pb(+2) Pb+2 0 Pb
+Pb(+4) Pb+4 0 Pb
+Pd Pd+2 0 Pd 106.42
+Pm Pm+3 0 Pm 147
+Pm(+2) Pm+2 0 Pm
+Pm(+3) Pm+3 0 Pm
+Pr Pr+3 0 Pr 140.9076
+Pr(+2) Pr+2 0 Pr
+Pr(+3) Pr+3 0 Pr
+Pu Pu+4 0 Pu 244
+Pu(+3) Pu+3 0 Pu
+Pu(+4) Pu+4 0 Pu
+Pu(+5) PuO2+ 0 Pu
+Pu(+6) PuO2+2 0 Pu
+Ra Ra+2 0 Ra 226.025
+Rb Rb+ 0 Rb 85.4678
+Re ReO4- 0 Re 186.207
+Rn Rn 0 Rn 222
+Ru RuO4-2 0 Ru 101.07
+Ru(+2) Ru+2 0 Ru
+Ru(+3) Ru+3 0 Ru
+Ru(+4) Ru(OH)2+2 0 Ru
+Ru(+6) RuO4-2 0 Ru
+Ru(+7) RuO4- 0 Ru
+Ru(+8) RuO4 0 Ru
+S SO4-2 0 SO4 32.066
+S(-2) HS- 1 S
+S(+2) S2O3-2 0 S
+S(+3) S2O4-2 0 S
+S(+4) SO3-2 0 S
+S(+5) S2O5-2 0 S
+S(+6) SO4-2 0 SO4
+S(+7) S2O8-2 0 S
+S(+8) HSO5- 0 S
+Sb Sb(OH)3 0 Sb 121.75
+Sc Sc+3 0 Sc 44.9559
+Se SeO3-2 0 Se 78.96
+Se(-2) HSe- 0 Se
+Se(+4) SeO3-2 0 Se
+Se(+6) SeO4-2 0 Se
+Si SiO2 0 SiO2 28.0855
+Sm Sm+3 0 Sm 150.36
+Sm(+2) Sm+2 0 Sm
+Sm(+3) Sm+3 0 Sm
+Sn Sn+2 0 Sn 118.71
+Sn(+2) Sn+2 0 Sn
+Sn(+4) Sn+4 0 Sn
+Sr Sr+2 0 Sr 87.62
+Tb Tb+3 0 Tb 158.9253
+Tb(+2) Tb+2 0 Tb
+Tb(+3) Tb+3 0 Tb
+Tc TcO4- 0 Tc 98
+Tc(+3) Tc+3 0 Tc
+Tc(+4) TcO+2 0 Tc
+Tc(+5) TcO4-3 0 Tc
+Tc(+6) TcO4-2 0 Tc
+Tc(+7) TcO4- 0 Tc
+Thiocyanate Thiocyanate- 0 SCN 58
+Th Th+4 0 Th 232.0381
+Ti Ti(OH)4 0 Ti 47.88
+Tl Tl+ 0 Tl 204.3833
+Tl(+1) Tl+ 0 Tl
+Tl(+3) Tl+3 0 Tl
+Tm Tm+3 0 Tm 168.9342
+Tm(+2) Tm+2 0 Tm
+Tm(+3) Tm+3 0 Tm
+U UO2+2 0 U 238.0289
+U(+3) U+3 0 U
+U(+4) U+4 0 U
+U(+5) UO2+ 0 U
+U(+6) UO2+2 0 U
+V VO+2 0 V 50.9415
+V(+3) V+3 0 V
+V(+4) VO+2 0 V
+V(+5) VO2+ 0 V
+W WO4-2 0 W 183.85
+Xe Xe 0 Xe 131.29
+Xe(0) Xe 0 Xe
+Y Y+3 0 Y 88.9059
+Yb Yb+3 0 Yb 173.04
+Yb(+2) Yb+2 0 Yb
+Yb(+3) Yb+3 0 Yb
+Zn Zn+2 0 Zn 65.39
+Zr Zr(OH)2+2 0 Zr 91.224
 
 SOLUTION_SPECIES
 
-HAcetate =  HAcetate 
-	-llnl_gamma	3.0000	
+HAcetate = HAcetate
+	-llnl_gamma 3
 	log_k 0
-	-delta_H	0	kJ/mol	# Calculated enthalpy of reaction	HAcetate
+	-delta_H 0 kJ/mol # Calculated enthalpy of reaction HAcetate
 #	Enthalpy of formation:	-116.1 kcal/mol
-Ag+ =  Ag+ 
-	-llnl_gamma	2.5000	
+Ag+ = Ag+
+	-llnl_gamma 2.5
 	log_k 0
-	-delta_H	0	kJ/mol	# Calculated enthalpy of reaction	Ag+
+	-delta_H 0 kJ/mol # Calculated enthalpy of reaction Ag+
 #	Enthalpy of formation:	25.275 kcal/mol
-Al+3 =  Al+3 
-	-llnl_gamma	9.0000	
+Al+3 = Al+3
+	-llnl_gamma 9
 	log_k 0
-	-delta_H	0	kJ/mol	# Calculated enthalpy of reaction	Al+3
+	-delta_H 0 kJ/mol # Calculated enthalpy of reaction Al+3
 #	Enthalpy of formation:	-128.681 kcal/mol
-Am+3 =  Am+3 
-	-llnl_gamma	5.0000	
+Am+3 = Am+3
+	-llnl_gamma 5
 	log_k 0
-	-delta_H	0	kJ/mol	# Calculated enthalpy of reaction	Am+3
+	-delta_H 0 kJ/mol # Calculated enthalpy of reaction Am+3
 #	Enthalpy of formation:	-616.7 kJ/mol
-Ar =  Ar 
-	-llnl_gamma	3.0000	
+Ar = Ar
+	-llnl_gamma 3
 	log_k 0
-	-delta_H	0	kJ/mol	# Calculated enthalpy of reaction	Ar
+	-delta_H 0 kJ/mol # Calculated enthalpy of reaction Ar
 #	Enthalpy of formation:	-2.87 kcal/mol
-Au+ =  Au+ 
-	-llnl_gamma	4.0000	
+Au+ = Au+
+	-llnl_gamma 4
 	log_k 0
-	-delta_H	0	kJ/mol	# Calculated enthalpy of reaction	Au+
+	-delta_H 0 kJ/mol # Calculated enthalpy of reaction Au+
 #	Enthalpy of formation:	47.58 kcal/mol
-B(OH)3 =  B(OH)3 
-	-llnl_gamma	3.0000	
+B(OH)3 = B(OH)3
+	-llnl_gamma 3
 	log_k 0
-	-delta_H	0	kJ/mol	# Calculated enthalpy of reaction	B(OH)3
+	-delta_H 0 kJ/mol # Calculated enthalpy of reaction B(OH)3
 #	Enthalpy of formation:	-256.82 kcal/mol
-Ba+2 =  Ba+2 
-	-llnl_gamma	5.0000	
+Ba+2 = Ba+2
+	-llnl_gamma 5
 	log_k 0
-	-delta_H	0	kJ/mol	# Calculated enthalpy of reaction	Ba+2
+	-delta_H 0 kJ/mol # Calculated enthalpy of reaction Ba+2
 #	Enthalpy of formation:	-128.5 kcal/mol
-Be+2 =  Be+2 
-	-llnl_gamma	8.0000	
+Be+2 = Be+2
+	-llnl_gamma 8
 	log_k 0
-	-delta_H	0	kJ/mol	# Calculated enthalpy of reaction	Be+2
+	-delta_H 0 kJ/mol # Calculated enthalpy of reaction Be+2
 #	Enthalpy of formation:	-91.5 kcal/mol
-Br- =  Br- 
-	-llnl_gamma	3.0000	
+Br- = Br-
+	-llnl_gamma 3
 	log_k 0
-	-delta_H	0	kJ/mol	# Calculated enthalpy of reaction	Br-
+	-delta_H 0 kJ/mol # Calculated enthalpy of reaction Br-
 #	Enthalpy of formation:	-29.04 kcal/mol
-Ca+2 =  Ca+2 
-	-llnl_gamma	6.0000	
+Ca+2 = Ca+2
+	-llnl_gamma 6
 	log_k 0
-	-delta_H	0	kJ/mol	# Calculated enthalpy of reaction	Ca+2
+	-delta_H 0 kJ/mol # Calculated enthalpy of reaction Ca+2
 #	Enthalpy of formation:	-129.8 kcal/mol
-Cd+2 =  Cd+2 
-	-llnl_gamma	5.0000	
+Cd+2 = Cd+2
+	-llnl_gamma 5
 	log_k 0
-	-delta_H	0	kJ/mol	# Calculated enthalpy of reaction	Cd+2
+	-delta_H 0 kJ/mol # Calculated enthalpy of reaction Cd+2
 #	Enthalpy of formation:	-18.14 kcal/mol
-Ce+3 =  Ce+3 
-	-llnl_gamma	9.0000	
+Ce+3 = Ce+3
+	-llnl_gamma 9
 	log_k 0
-	-delta_H	0	kJ/mol	# Calculated enthalpy of reaction	Ce+3
+	-delta_H 0 kJ/mol # Calculated enthalpy of reaction Ce+3
 #	Enthalpy of formation:	-167.4 kcal/mol
-Cl- =  Cl- 
-	-llnl_gamma	3.0000	
+Cl- = Cl-
+	-llnl_gamma 3
 	log_k 0
-	-delta_H	0	kJ/mol	# Calculated enthalpy of reaction	Cl-
+	-delta_H 0 kJ/mol # Calculated enthalpy of reaction Cl-
 #	Enthalpy of formation:	-39.933 kcal/mol
-Co+2 =  Co+2 
-	-llnl_gamma	6.0000	
+Co+2 = Co+2
+	-llnl_gamma 6
 	log_k 0
-	-delta_H	0	kJ/mol	# Calculated enthalpy of reaction	Co+2
+	-delta_H 0 kJ/mol # Calculated enthalpy of reaction Co+2
 #	Enthalpy of formation:	-13.9 kcal/mol
-CrO4-2 =  CrO4-2 
-	-llnl_gamma	4.0000	
+CrO4-2 = CrO4-2
+	-llnl_gamma 4
 	log_k 0
-	-delta_H	0	kJ/mol	# Calculated enthalpy of reaction	CrO4-2
+	-delta_H 0 kJ/mol # Calculated enthalpy of reaction CrO4-2
 #	Enthalpy of formation:	-210.6 kcal/mol
-Cs+ =  Cs+ 
-	-llnl_gamma	2.5000	
+Cs+ = Cs+
+	-llnl_gamma 2.5
 	log_k 0
-	-delta_H	0	kJ/mol	# Calculated enthalpy of reaction	Cs+
+	-delta_H 0 kJ/mol # Calculated enthalpy of reaction Cs+
 #	Enthalpy of formation:	-61.67 kcal/mol
-Cu+2 =  Cu+2 
-	-llnl_gamma	6.0000	
+Cu+2 = Cu+2
+	-llnl_gamma 6
 	log_k 0
-	-delta_H	0	kJ/mol	# Calculated enthalpy of reaction	Cu+2
+	-delta_H 0 kJ/mol # Calculated enthalpy of reaction Cu+2
 #	Enthalpy of formation:	15.7 kcal/mol
-Dy+3 =  Dy+3 
-	-llnl_gamma	5.0000	
+Dy+3 = Dy+3
+	-llnl_gamma 5
 	log_k 0
-	-delta_H	0	kJ/mol	# Calculated enthalpy of reaction	Dy+3
+	-delta_H 0 kJ/mol # Calculated enthalpy of reaction Dy+3
 #	Enthalpy of formation:	-166.5 kcal/mol
-e- =  e- 
+e- = e-
 	log_k 0
-	-delta_H	0	kJ/mol	# Calculated enthalpy of reaction	e-
+	-delta_H 0 kJ/mol # Calculated enthalpy of reaction e-
 #	Enthalpy of formation:	-0 kJ/mol
-Er+3 =  Er+3 
-	-llnl_gamma	5.0000	
+Er+3 = Er+3
+	-llnl_gamma 5
 	log_k 0
-	-delta_H	0	kJ/mol	# Calculated enthalpy of reaction	Er+3
+	-delta_H 0 kJ/mol # Calculated enthalpy of reaction Er+3
 #	Enthalpy of formation:	-168.5 kcal/mol
-Ethylene =  Ethylene 
-	-llnl_gamma	3.0000	
+Ethylene = Ethylene
+	-llnl_gamma 3
 	log_k 0
-	-delta_H	0	kJ/mol	# Calculated enthalpy of reaction	Ethylene
+	-delta_H 0 kJ/mol # Calculated enthalpy of reaction Ethylene
 #	Enthalpy of formation:	8.57 kcal/mol
-Eu+3 =  Eu+3 
-	-llnl_gamma	5.0000	
+Eu+3 = Eu+3
+	-llnl_gamma 5
 	log_k 0
-	-delta_H	0	kJ/mol	# Calculated enthalpy of reaction	Eu+3
+	-delta_H 0 kJ/mol # Calculated enthalpy of reaction Eu+3
 #	Enthalpy of formation:	-144.7 kcal/mol
-F- =  F- 
-	-llnl_gamma	3.5000	
+F- = F-
+	-llnl_gamma 3.5
 	log_k 0
-	-delta_H	0	kJ/mol	# Calculated enthalpy of reaction	F-
+	-delta_H 0 kJ/mol # Calculated enthalpy of reaction F-
 #	Enthalpy of formation:	-80.15 kcal/mol
-Fe+2 =  Fe+2 
-	-llnl_gamma	6.0000	
+Fe+2 = Fe+2
+	-llnl_gamma 6
 	log_k 0
-	-delta_H	0	kJ/mol	# Calculated enthalpy of reaction	Fe+2
+	-delta_H 0 kJ/mol # Calculated enthalpy of reaction Fe+2
 #	Enthalpy of formation:	-22.05 kcal/mol
-Ga+3 =  Ga+3 
-	-llnl_gamma	5.0000	
+Ga+3 = Ga+3
+	-llnl_gamma 5
 	log_k 0
-	-delta_H	0	kJ/mol	# Calculated enthalpy of reaction	Ga+3
+	-delta_H 0 kJ/mol # Calculated enthalpy of reaction Ga+3
 #	Enthalpy of formation:	-50.6 kcal/mol
-Gd+3 =  Gd+3 
-	-llnl_gamma	5.0000	
+Gd+3 = Gd+3
+	-llnl_gamma 5
 	log_k 0
-	-delta_H	0	kJ/mol	# Calculated enthalpy of reaction	Gd+3
+	-delta_H 0 kJ/mol # Calculated enthalpy of reaction Gd+3
 #	Enthalpy of formation:	-164.2 kcal/mol
-H+ =  H+ 
-	-llnl_gamma	9.0000	
+H+ = H+
+	-llnl_gamma 9
 	log_k 0
-	-delta_H	0	kJ/mol	# Calculated enthalpy of reaction	H+
+	-delta_H 0 kJ/mol # Calculated enthalpy of reaction H+
 #	Enthalpy of formation:	-0 kJ/mol
-He =  He 
-	-llnl_gamma	3.0000	
+He = He
+	-llnl_gamma 3
 	log_k 0
-	-delta_H	0	kJ/mol	# Calculated enthalpy of reaction	He
+	-delta_H 0 kJ/mol # Calculated enthalpy of reaction He
 #	Enthalpy of formation:	-0.15 kcal/mol
-H2AsO4- =  H2AsO4- 
-	-llnl_gamma	4.0000	
+H2AsO4- = H2AsO4-
+	-llnl_gamma 4
 	log_k 0
-	-delta_H	0	kJ/mol	# Calculated enthalpy of reaction	H2AsO4-
+	-delta_H 0 kJ/mol # Calculated enthalpy of reaction H2AsO4-
 #	Enthalpy of formation:	-217.39 kcal/mol
-HCO3- =  HCO3- 
-	-llnl_gamma	4.0000	
+HCO3- = HCO3-
+	-llnl_gamma 4
 	log_k 0
-	-delta_H	0	kJ/mol	# Calculated enthalpy of reaction	HCO3-
+	-delta_H 0 kJ/mol # Calculated enthalpy of reaction HCO3-
 #	Enthalpy of formation:	-164.898 kcal/mol
-HPO4-2 =  HPO4-2 
-	-llnl_gamma	4.0000	
+HPO4-2 = HPO4-2
+	-llnl_gamma 4
 	log_k 0
-	-delta_H	0	kJ/mol	# Calculated enthalpy of reaction	HPO4-2
+	-delta_H 0 kJ/mol # Calculated enthalpy of reaction HPO4-2
 #	Enthalpy of formation:	-308.815 kcal/mol
-Hf+4 =  Hf+4 
+Hf+4 = Hf+4
 	log_k 0
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Hf+4
+	-delta_H 0 # Not possible to calculate enthalpy of reaction Hf+4
 #	Enthalpy of formation:	-0 kcal/mol
-Hg+2 =  Hg+2 
-	-llnl_gamma	5.0000	
+Hg+2 = Hg+2
+	-llnl_gamma 5
 	log_k 0
-	-delta_H	0	kJ/mol	# Calculated enthalpy of reaction	Hg+2
+	-delta_H 0 kJ/mol # Calculated enthalpy of reaction Hg+2
 #	Enthalpy of formation:	40.67 kcal/mol
-Ho+3 =  Ho+3 
-	-llnl_gamma	5.0000	
+Ho+3 = Ho+3
+	-llnl_gamma 5
 	log_k 0
-	-delta_H	0	kJ/mol	# Calculated enthalpy of reaction	Ho+3
+	-delta_H 0 kJ/mol # Calculated enthalpy of reaction Ho+3
 #	Enthalpy of formation:	-169 kcal/mol
-I- =  I- 
-	-llnl_gamma	3.0000	
+I- = I-
+	-llnl_gamma 3
 	log_k 0
-	-delta_H	0	kJ/mol	# Calculated enthalpy of reaction	I-
+	-delta_H 0 kJ/mol # Calculated enthalpy of reaction I-
 #	Enthalpy of formation:	-13.6 kcal/mol
-In+3 =  In+3 
-	-llnl_gamma	9.0000	
+In+3 = In+3
+	-llnl_gamma 9
 	log_k 0
-	-delta_H	0	kJ/mol	# Calculated enthalpy of reaction	In+3
+	-delta_H 0 kJ/mol # Calculated enthalpy of reaction In+3
 #	Enthalpy of formation:	-25 kcal/mol
-K+ =  K+ 
-	-llnl_gamma	3.0000	
+K+ = K+
+	-llnl_gamma 3
 	log_k 0
-	-delta_H	0	kJ/mol	# Calculated enthalpy of reaction	K+
+	-delta_H 0 kJ/mol # Calculated enthalpy of reaction K+
 #	Enthalpy of formation:	-60.27 kcal/mol
-Kr =  Kr 
-	-llnl_gamma	3.0000	
+Kr = Kr
+	-llnl_gamma 3
 	log_k 0
-	-delta_H	0	kJ/mol	# Calculated enthalpy of reaction	Kr
+	-delta_H 0 kJ/mol # Calculated enthalpy of reaction Kr
 #	Enthalpy of formation:	-3.65 kcal/mol
-La+3 =  La+3 
-	-llnl_gamma	9.0000	
+La+3 = La+3
+	-llnl_gamma 9
 	log_k 0
-	-delta_H	0	kJ/mol	# Calculated enthalpy of reaction	La+3
+	-delta_H 0 kJ/mol # Calculated enthalpy of reaction La+3
 #	Enthalpy of formation:	-169.6 kcal/mol
-Li+ =  Li+ 
-	-llnl_gamma	6.0000	
+Li+ = Li+
+	-llnl_gamma 6
 	log_k 0
-	-delta_H	0	kJ/mol	# Calculated enthalpy of reaction	Li+
+	-delta_H 0 kJ/mol # Calculated enthalpy of reaction Li+
 #	Enthalpy of formation:	-66.552 kcal/mol
-Lu+3 =  Lu+3 
-	-llnl_gamma	5.0000	
+Lu+3 = Lu+3
+	-llnl_gamma 5
 	log_k 0
-	-delta_H	0	kJ/mol	# Calculated enthalpy of reaction	Lu+3
+	-delta_H 0 kJ/mol # Calculated enthalpy of reaction Lu+3
 #	Enthalpy of formation:	-167.9 kcal/mol
-Mg+2 =  Mg+2 
-	-llnl_gamma	8.0000	
+Mg+2 = Mg+2
+	-llnl_gamma 8
 	log_k 0
-	-delta_H	0	kJ/mol	# Calculated enthalpy of reaction	Mg+2
+	-delta_H 0 kJ/mol # Calculated enthalpy of reaction Mg+2
 #	Enthalpy of formation:	-111.367 kcal/mol
-Mn+2 =  Mn+2 
-	-llnl_gamma	6.0000	
+Mn+2 = Mn+2
+	-llnl_gamma 6
 	log_k 0
-	-delta_H	0	kJ/mol	# Calculated enthalpy of reaction	Mn+2
+	-delta_H 0 kJ/mol # Calculated enthalpy of reaction Mn+2
 #	Enthalpy of formation:	-52.724 kcal/mol
-MoO4-2 =  MoO4-2 
-	-llnl_gamma	4.5000	
+MoO4-2 = MoO4-2
+	-llnl_gamma 4.5
 	log_k 0
-	-delta_H	0	kJ/mol	# Calculated enthalpy of reaction	MoO4-2
+	-delta_H 0 kJ/mol # Calculated enthalpy of reaction MoO4-2
 #	Enthalpy of formation:	-238.5 kcal/mol
-NH3 =  NH3 
-	-llnl_gamma	3.0000	
+NH3 = NH3
+	-llnl_gamma 3
 	log_k 0
-	-delta_H	0	kJ/mol	# Calculated enthalpy of reaction	NH3
+	-delta_H 0 kJ/mol # Calculated enthalpy of reaction NH3
 #	Enthalpy of formation:	-19.44 kcal/mol
-Na+ =  Na+ 
-	-llnl_gamma	4.0000	
+Na+ = Na+
+	-llnl_gamma 4
 	log_k 0
-	-delta_H	0	kJ/mol	# Calculated enthalpy of reaction	Na+
+	-delta_H 0 kJ/mol # Calculated enthalpy of reaction Na+
 #	Enthalpy of formation:	-57.433 kcal/mol
-Nd+3 =  Nd+3 
-	-llnl_gamma	9.0000	
+Nd+3 = Nd+3
+	-llnl_gamma 9
 	log_k 0
-	-delta_H	0	kJ/mol	# Calculated enthalpy of reaction	Nd+3
+	-delta_H 0 kJ/mol # Calculated enthalpy of reaction Nd+3
 #	Enthalpy of formation:	-166.5 kcal/mol
-Ne =  Ne 
-	-llnl_gamma	3.0000	
+Ne = Ne
+	-llnl_gamma 3
 	log_k 0
-	-delta_H	0	kJ/mol	# Calculated enthalpy of reaction	Ne
+	-delta_H 0 kJ/mol # Calculated enthalpy of reaction Ne
 #	Enthalpy of formation:	-0.87 kcal/mol
-Ni+2 =  Ni+2 
-	-llnl_gamma	6.0000	
+Ni+2 = Ni+2
+	-llnl_gamma 6
 	log_k 0
-	-delta_H	0	kJ/mol	# Calculated enthalpy of reaction	Ni+2
+	-delta_H 0 kJ/mol # Calculated enthalpy of reaction Ni+2
 #	Enthalpy of formation:	-12.9 kcal/mol
-Np+4 =  Np+4 
-	-llnl_gamma	5.5000	
+Np+4 = Np+4
+	-llnl_gamma 5.5
 	log_k 0
-	-delta_H	0	kJ/mol	# Calculated enthalpy of reaction	Np+4
+	-delta_H 0 kJ/mol # Calculated enthalpy of reaction Np+4
 #	Enthalpy of formation:	-556.001 kJ/mol
-H2O =  H2O 
-	-llnl_gamma	3.0000	
-        log_k   0
-	-delta_H	0	kJ/mol	# Calculated enthalpy of reaction	H2O
+H2O = H2O
+	-llnl_gamma 3
+        log_k 0
+	-delta_H 0 kJ/mol # Calculated enthalpy of reaction H2O
 #	Enthalpy of formation:	-68.317 kcal/mol
-O_phthalate-2 =  O_phthalate-2 
-	-llnl_gamma	4.0000	
+O_phthalate-2 = O_phthalate-2
+	-llnl_gamma 4
 	log_k 0
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	O_phthalate-2
+	-delta_H 0 # Not possible to calculate enthalpy of reaction O_phthalate-2
 #	Enthalpy of formation:	-0 kcal/mol
-Pb+2 =  Pb+2 
-	-llnl_gamma	4.5000	
+Pb+2 = Pb+2
+	-llnl_gamma 4.5
 	log_k 0
-	-delta_H	0	kJ/mol	# Calculated enthalpy of reaction	Pb+2
+	-delta_H 0 kJ/mol # Calculated enthalpy of reaction Pb+2
 #	Enthalpy of formation:	0.22 kcal/mol
-Pd+2 =  Pd+2 
-	-llnl_gamma	4.5000	
+Pd+2 = Pd+2
+	-llnl_gamma 4.5
 	log_k 0
-	-delta_H	0	kJ/mol	# Calculated enthalpy of reaction	Pd+2
+	-delta_H 0 kJ/mol # Calculated enthalpy of reaction Pd+2
 #	Enthalpy of formation:	42.08 kcal/mol
-Pm+3 =  Pm+3 
+Pm+3 = Pm+3
 	log_k 0
-	-delta_H	0	kJ/mol	# Calculated enthalpy of reaction	Pm+3
+	-delta_H 0 kJ/mol # Calculated enthalpy of reaction Pm+3
 #	Enthalpy of formation:	-688 kJ/mol
-Pr+3 =  Pr+3 
-	-llnl_gamma	9.0000	
+Pr+3 = Pr+3
+	-llnl_gamma 9
 	log_k 0
-	-delta_H	0	kJ/mol	# Calculated enthalpy of reaction	Pr+3
+	-delta_H 0 kJ/mol # Calculated enthalpy of reaction Pr+3
 #	Enthalpy of formation:	-168.8 kcal/mol
-Pu+4 =  Pu+4 
-	-llnl_gamma	5.5000	
+Pu+4 = Pu+4
+	-llnl_gamma 5.5
 	log_k 0
-	-delta_H	0	kJ/mol	# Calculated enthalpy of reaction	Pu+4
+	-delta_H 0 kJ/mol # Calculated enthalpy of reaction Pu+4
 #	Enthalpy of formation:	-535.893 kJ/mol
-Ra+2 =  Ra+2 
-	-llnl_gamma	5.0000	
+Ra+2 = Ra+2
+	-llnl_gamma 5
 	log_k 0
-	-delta_H	0	kJ/mol	# Calculated enthalpy of reaction	Ra+2
+	-delta_H 0 kJ/mol # Calculated enthalpy of reaction Ra+2
 #	Enthalpy of formation:	-126.1 kcal/mol
-Rb+ =  Rb+ 
-	-llnl_gamma	2.5000	
+Rb+ = Rb+
+	-llnl_gamma 2.5
 	log_k 0
-	-delta_H	0	kJ/mol	# Calculated enthalpy of reaction	Rb+
+	-delta_H 0 kJ/mol # Calculated enthalpy of reaction Rb+
 #	Enthalpy of formation:	-60.02 kcal/mol
-ReO4- =  ReO4- 
-	-llnl_gamma	4.0000	
+ReO4- = ReO4-
+	-llnl_gamma 4
 	log_k 0
-	-delta_H	0	kJ/mol	# Calculated enthalpy of reaction	ReO4-
+	-delta_H 0 kJ/mol # Calculated enthalpy of reaction ReO4-
 #	Enthalpy of formation:	-188.2 kcal/mol
-Rn =  Rn 
-	-llnl_gamma	3.0000	
+Rn = Rn
+	-llnl_gamma 3
 	log_k 0
-	-delta_H	0	kJ/mol	# Calculated enthalpy of reaction	Rn
+	-delta_H 0 kJ/mol # Calculated enthalpy of reaction Rn
 #	Enthalpy of formation:	-5 kcal/mol
-RuO4-2 =  RuO4-2 
-	-llnl_gamma	4.0000	
+RuO4-2 = RuO4-2
+	-llnl_gamma 4
 	log_k 0
-	-delta_H	0	kJ/mol	# Calculated enthalpy of reaction	RuO4-2
+	-delta_H 0 kJ/mol # Calculated enthalpy of reaction RuO4-2
 #	Enthalpy of formation:	-457.075 kJ/mol
-SO4-2 =  SO4-2 
-	-llnl_gamma	4.0000	
+SO4-2 = SO4-2
+	-llnl_gamma 4
 	log_k 0
-	-delta_H	0	kJ/mol	# Calculated enthalpy of reaction	SO4-2
+	-delta_H 0 kJ/mol # Calculated enthalpy of reaction SO4-2
 #	Enthalpy of formation:	-217.4 kcal/mol
-Sb(OH)3 =  Sb(OH)3 
-	-llnl_gamma	3.0000	
+Sb(OH)3 = Sb(OH)3
+	-llnl_gamma 3
 	log_k 0
-	-delta_H	0	kJ/mol	# Calculated enthalpy of reaction	Sb(OH)3
+	-delta_H 0 kJ/mol # Calculated enthalpy of reaction Sb(OH)3
 #	Enthalpy of formation:	-773.789 kJ/mol
-Sc+3 =  Sc+3 
-	-llnl_gamma	9.0000	
+Sc+3 = Sc+3
+	-llnl_gamma 9
 	log_k 0
-	-delta_H	0	kJ/mol	# Calculated enthalpy of reaction	Sc+3
+	-delta_H 0 kJ/mol # Calculated enthalpy of reaction Sc+3
 #	Enthalpy of formation:	-146.8 kcal/mol
-SeO3-2 =  SeO3-2 
-	-llnl_gamma	4.0000	
+SeO3-2 = SeO3-2
+	-llnl_gamma 4
 	log_k 0
-	-delta_H	0	kJ/mol	# Calculated enthalpy of reaction	SeO3-2
+	-delta_H 0 kJ/mol # Calculated enthalpy of reaction SeO3-2
 #	Enthalpy of formation:	-121.7 kcal/mol
-SiO2 =  SiO2 
-	-llnl_gamma	3.0000	
+SiO2 = SiO2
+	-llnl_gamma 3
 	log_k 0
-	-delta_H	0	kJ/mol	# Calculated enthalpy of reaction	SiO2
+	-delta_H 0 kJ/mol # Calculated enthalpy of reaction SiO2
 #	Enthalpy of formation:	-209.775 kcal/mol
-Sm+3 =  Sm+3 
-	-llnl_gamma	9.0000	
+Sm+3 = Sm+3
+	-llnl_gamma 9
 	log_k 0
-	-delta_H	0	kJ/mol	# Calculated enthalpy of reaction	Sm+3
+	-delta_H 0 kJ/mol # Calculated enthalpy of reaction Sm+3
 #	Enthalpy of formation:	-165.2 kcal/mol
-Sn+2 =  Sn+2 
-	-llnl_gamma	6.0000	
+Sn+2 = Sn+2
+	-llnl_gamma 6
 	log_k 0
-	-delta_H	0	kJ/mol	# Calculated enthalpy of reaction	Sn+2
+	-delta_H 0 kJ/mol # Calculated enthalpy of reaction Sn+2
 #	Enthalpy of formation:	-2.1 kcal/mol
-Sr+2 =  Sr+2 
-	-llnl_gamma	5.0000	
+Sr+2 = Sr+2
+	-llnl_gamma 5
 	log_k 0
-	-delta_H	0	kJ/mol	# Calculated enthalpy of reaction	Sr+2
+	-delta_H 0 kJ/mol # Calculated enthalpy of reaction Sr+2
 #	Enthalpy of formation:	-131.67 kcal/mol
-Tb+3 =  Tb+3 
-	-llnl_gamma	5.0000	
+Tb+3 = Tb+3
+	-llnl_gamma 5
 	log_k 0
-	-delta_H	0	kJ/mol	# Calculated enthalpy of reaction	Tb+3
+	-delta_H 0 kJ/mol # Calculated enthalpy of reaction Tb+3
 #	Enthalpy of formation:	-166.9 kcal/mol
-TcO4- =  TcO4- 
-	-llnl_gamma	4.0000	
+TcO4- = TcO4-
+	-llnl_gamma 4
 	log_k 0
-	-delta_H	0	kJ/mol	# Calculated enthalpy of reaction	TcO4-
+	-delta_H 0 kJ/mol # Calculated enthalpy of reaction TcO4-
 #	Enthalpy of formation:	-716.269 kJ/mol
-Th+4 =  Th+4 
-	-llnl_gamma	11.0000	
+Th+4 = Th+4
+	-llnl_gamma 11
 	log_k 0
-	-delta_H	0	kJ/mol	# Calculated enthalpy of reaction	Th+4
+	-delta_H 0 kJ/mol # Calculated enthalpy of reaction Th+4
 #	Enthalpy of formation:	-183.8 kcal/mol
-Ti(OH)4 =  Ti(OH)4 
-	-llnl_gamma	3.0000	
+Ti(OH)4 = Ti(OH)4
+	-llnl_gamma 3
 	log_k 0
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Ti(OH)4
+	-delta_H 0 # Not possible to calculate enthalpy of reaction Ti(OH)4
 #	Enthalpy of formation:	-0 kcal/mol
-Tl+ =  Tl+ 
-	-llnl_gamma	2.5000	
+Tl+ = Tl+
+	-llnl_gamma 2.5
 	log_k 0
-	-delta_H	0	kJ/mol	# Calculated enthalpy of reaction	Tl+
+	-delta_H 0 kJ/mol # Calculated enthalpy of reaction Tl+
 #	Enthalpy of formation:	1.28 kcal/mol
-Tm+3 =  Tm+3 
-	-llnl_gamma	5.0000	
+Tm+3 = Tm+3
+	-llnl_gamma 5
 	log_k 0
-	-delta_H	0	kJ/mol	# Calculated enthalpy of reaction	Tm+3
+	-delta_H 0 kJ/mol # Calculated enthalpy of reaction Tm+3
 #	Enthalpy of formation:	-168.5 kcal/mol
-UO2+2 =  UO2+2 
-	-llnl_gamma	4.5000	
+UO2+2 = UO2+2
+	-llnl_gamma 4.5
 	log_k 0
-	-delta_H	0	kJ/mol	# Calculated enthalpy of reaction	UO2+2
+	-delta_H 0 kJ/mol # Calculated enthalpy of reaction UO2+2
 #	Enthalpy of formation:	-1019 kJ/mol
-VO+2 =  VO+2 
-	-llnl_gamma	4.5000	
+VO+2 = VO+2
+	-llnl_gamma 4.5
 	log_k 0
-	-delta_H	0	kJ/mol	# Calculated enthalpy of reaction	VO+2
+	-delta_H 0 kJ/mol # Calculated enthalpy of reaction VO+2
 #	Enthalpy of formation:	-116.3 kcal/mol
-WO4-2 =  WO4-2 
-	-llnl_gamma	5.0000	
+WO4-2 = WO4-2
+	-llnl_gamma 5
 	log_k 0
-	-delta_H	0	kJ/mol	# Calculated enthalpy of reaction	WO4-2
+	-delta_H 0 kJ/mol # Calculated enthalpy of reaction WO4-2
 #	Enthalpy of formation:	-257.1 kcal/mol
-Xe =  Xe 
-	-llnl_gamma	3.0000	
+Xe = Xe
+	-llnl_gamma 3
 	log_k 0
-	-delta_H	0	kJ/mol	# Calculated enthalpy of reaction	Xe
+	-delta_H 0 kJ/mol # Calculated enthalpy of reaction Xe
 #	Enthalpy of formation:	-4.51 kcal/mol
-Y+3 =  Y+3 
-	-llnl_gamma	9.0000	
+Y+3 = Y+3
+	-llnl_gamma 9
 	log_k 0
-	-delta_H	0	kJ/mol	# Calculated enthalpy of reaction	Y+3
+	-delta_H 0 kJ/mol # Calculated enthalpy of reaction Y+3
 #	Enthalpy of formation:	-170.9 kcal/mol
-Yb+3 =  Yb+3 
-	-llnl_gamma	5.0000	
+Yb+3 = Yb+3
+	-llnl_gamma 5
 	log_k 0
-	-delta_H	0	kJ/mol	# Calculated enthalpy of reaction	Yb+3
+	-delta_H 0 kJ/mol # Calculated enthalpy of reaction Yb+3
 #	Enthalpy of formation:	-160.3 kcal/mol
-Zn+2 =  Zn+2 
-	-llnl_gamma	6.0000	
+Zn+2 = Zn+2
+	-llnl_gamma 6
 	log_k 0
-	-delta_H	0	kJ/mol	# Calculated enthalpy of reaction	Zn+2
+	-delta_H 0 kJ/mol # Calculated enthalpy of reaction Zn+2
 #	Enthalpy of formation:	-36.66 kcal/mol
-Zr(OH)2+2 =  Zr(OH)2+2 
-	-llnl_gamma	4.5000	
+Zr(OH)2+2 = Zr(OH)2+2
+	-llnl_gamma 4.5
 	log_k 0
-	-delta_H	0	kJ/mol	# Calculated enthalpy of reaction	Zr(OH)2+2
+	-delta_H 0 kJ/mol # Calculated enthalpy of reaction Zr(OH)2+2
 #	Enthalpy of formation:	-260.717 kcal/mol
 
-2H2O =  O2 + 4H+ + 4e-  
+2 H2O = O2 + 4 H+ + 4 e-
 	-CO2_llnl_gamma
- 	log_k      -85.9951
-	-delta_H	559.543	kJ/mol	# Calculated enthalpy of reaction	O2
+ 	log_k -85.9951
+	-delta_H 559.543 kJ/mol # Calculated enthalpy of reaction O2
 #	Enthalpy of formation:	-2.9 kcal/mol
-        -analytic   38.0229    7.99407E-03   -2.7655e+004  -1.4506e+001  199838.45
+        -analytic 38.0229 7.99407E-3 -2.7655e+4 -1.4506e+1 199838.45
 #	Range:  0-300
 
- 1.0000 SO4-- + 1.0000 H+  =  HS- +2.0000 O2  
-        -llnl_gamma           3.5    
-        log_k           -138.3169
-	-delta_H	869.226	kJ/mol	# Calculated enthalpy of reaction	HS-
+ SO4-2 + H+ = HS- + 2 O2
+        -llnl_gamma 3.5
+        log_k -138.3169
+	-delta_H 869.226 kJ/mol # Calculated enthalpy of reaction HS-
 #	Enthalpy of formation:	-3.85 kcal/mol
-        -analytic 2.6251e+001 3.9525e-002 -4.5443e+004 -1.1107e+001 3.1843e+005
+        -analytic 2.6251e+1 3.9525e-2 -4.5443e+4 -1.1107e+1 3.1843e+5
 #       -Range:  0-300
 
- .5000 O2 + 2.0000 HS-  = S2--  + H2O
+ .5 O2 + 2 HS- = S2-2 + H2O
 #2 HS- = S2-- +2 H+ + 2e-
-        -llnl_gamma           4.0    
-        log_k           33.2673
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	S2-2
+        -llnl_gamma 4
+        log_k 33.2673
+	-delta_H 0 # Not possible to calculate enthalpy of reaction S2-2
 #	Enthalpy of formation:	-0 kcal/mol
-        -analytic 0.21730E+02   -0.12307E-02    0.10098E+05   -0.88813E+01    0.15757E+03
-	-mass_balance	S(-2)2
+        -analytic 0.2173E+2 -0.12307E-2 0.10098E+5 -0.88813E+1 0.15757E+3
+	-mass_balance S(-2)2
 #       -Range:  0-300
 #	-add_logk	Log_K_O2	0.5
 
-2.0000 H+  + 2.0000 SO3--  = S2O3--  + O2  + H2O
-        -llnl_gamma           4.0    
-        log_k           -40.2906
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	S2O3-2
+2 H+ + 2 SO3-2 = S2O3-2 + O2 + H2O
+        -llnl_gamma 4
+        log_k -40.2906
+	-delta_H 0 # Not possible to calculate enthalpy of reaction S2O3-2
 #	Enthalpy of formation:	-0 kcal/mol
-        -analytic  0.77679E+02    0.65761E-01   -0.15438E+05   -0.34651E+02   -0.24092E+03
+        -analytic 0.77679E+2 0.65761E-1 -0.15438E+5 -0.34651E+2 -0.24092E+3
 #       -Range:  0-300
 
- 1.0000 H+ + 1.0000 Ag+ + 0.2500 O2  =  Ag++ +0.5000 H2O 
-        -llnl_gamma           4.5    
-        log_k           -12.1244
-	-delta_H	22.9764	kJ/mol	# Calculated enthalpy of reaction	Ag+2
+ H+ + Ag+ + 0.25 O2 = Ag+2 + 0.5 H2O
+        -llnl_gamma 4.5
+        log_k -12.1244
+	-delta_H 22.9764 kJ/mol # Calculated enthalpy of reaction Ag+2
 #	Enthalpy of formation:	64.2 kcal/mol
-        -analytic -4.7312e+001 -1.5239e-002 -4.1954e+002 1.6622e+001 -6.5328e+000
+        -analytic -4.7312e+1 -1.5239e-2 -4.1954e+2 1.6622e+1 -6.5328e+0
 #       -Range:  0-300
 
- 1.0000 Am+++ + 0.5000 H2O  =  Am++ +1.0000 H+ +0.2500 O2 
-        -llnl_gamma           4.5    
-        log_k           -60.3792
-	-delta_H	401.953	kJ/mol	# Calculated enthalpy of reaction	Am+2
+ Am+3 + 0.5 H2O = Am+2 + H+ + 0.25 O2
+        -llnl_gamma 4.5
+        log_k -60.3792
+	-delta_H 401.953 kJ/mol # Calculated enthalpy of reaction Am+2
 #	Enthalpy of formation:	-354.633 kJ/mol
-        -analytic 1.4922e+001 3.5993e-003 -2.0987e+004 -2.4146e+000 -3.2749e+002
+        -analytic 1.4922e+1 3.5993e-3 -2.0987e+4 -2.4146e+0 -3.2749e+2
 #       -Range:  0-300
 
- 1.0000 H+ + 1.0000 Am+++ + 0.2500 O2  =  Am++++ +0.5000 H2O 
-        -llnl_gamma           5.5    
-        log_k           -22.7073
-	-delta_H	70.8142	kJ/mol	# Calculated enthalpy of reaction	Am+4
+ H+ + Am+3 + 0.25 O2 = Am+4 + 0.5 H2O
+        -llnl_gamma 5.5
+        log_k -22.7073
+	-delta_H 70.8142 kJ/mol # Calculated enthalpy of reaction Am+4
 #	Enthalpy of formation:	-406 kJ/mol
-        -analytic -1.7460e+001 -2.2336e-003 -3.5139e+003 2.9102e+000 -5.4826e+001
+        -analytic -1.746e+1 -2.2336e-3 -3.5139e+3 2.9102e+0 -5.4826e+1
 #       -Range:  0-300
 
- 1.0000 H2O + 1.0000 Am+++ + 0.5000 O2  =  AmO2+ +2.0000 H+ 
-        -llnl_gamma           4.0    
-        log_k           -15.384
-	-delta_H	104.345	kJ/mol	# Calculated enthalpy of reaction	AmO2+
+ H2O + Am+3 + 0.5 O2 = AmO2+ + 2 H+
+        -llnl_gamma 4
+        log_k -15.384
+	-delta_H 104.345 kJ/mol # Calculated enthalpy of reaction AmO2+
 #	Enthalpy of formation:	-804.26 kJ/mol
-        -analytic 1.4110e+001 6.9728e-003 -4.2098e+003 -6.0936e+000 -2.1192e+005
+        -analytic 1.411e+1 6.9728e-3 -4.2098e+3 -6.0936e+0 -2.1192e+5
 #       -Range:  0-300
 
- 1.0000 Am+++ + 0.7500 O2 + 0.5000 H2O  =  AmO2++ +1.0000 H+ 
-        -llnl_gamma           4.5    
-        log_k           -20.862
-	-delta_H	117.959	kJ/mol	# Calculated enthalpy of reaction	AmO2+2
+ Am+3 + 0.75 O2 + 0.5 H2O = AmO2+2 + H+
+        -llnl_gamma 4.5
+        log_k -20.862
+	-delta_H 117.959 kJ/mol # Calculated enthalpy of reaction AmO2+2
 #	Enthalpy of formation:	-650.76 kJ/mol
-        -analytic 5.7163e+001 4.0278e-003 -8.4633e+003 -2.0550e+001 -1.3208e+002
+        -analytic 5.7163e+1 4.0278e-3 -8.4633e+3 -2.055e+1 -1.3208e+2
 #       -Range:  0-300
 
- 1.0000 H2AsO4- + 1.0000 H+  =  AsH3 +2.0000 O2  
-        -llnl_gamma           3.0    
-        log_k           -155.1907
-	-delta_H	931.183	kJ/mol	# Calculated enthalpy of reaction	AsH3
+ H2AsO4- + H+ = AsH3 + 2 O2
+        -llnl_gamma 3
+        log_k -155.1907
+	-delta_H 931.183 kJ/mol # Calculated enthalpy of reaction AsH3
 #	Enthalpy of formation:	10.968 kcal/mol
-        -analytic 2.8310e+002 9.6961e-002 -5.4830e+004 -1.1449e+002 -9.3119e+002
+        -analytic 2.831e+2 9.6961e-2 -5.483e+4 -1.1449e+2 -9.3119e+2
 #       -Range:  0-200
 
- 2.0000 H+ + 1.0000 Au+ + 0.5000 O2  =  Au+++ +1.0000 H2O 
-        -llnl_gamma           5.0    
-        log_k           -4.3506
-	-delta_H	-73.2911	kJ/mol	# Calculated enthalpy of reaction	Au+3
+ 2 H+ + Au+ + 0.5 O2 = Au+3 + H2O
+        -llnl_gamma 5
+        log_k -4.3506
+	-delta_H -73.2911 kJ/mol # Calculated enthalpy of reaction Au+3
 #	Enthalpy of formation:	96.93 kcal/mol
-        -analytic -6.8661e+001 -2.6838e-002 4.4549e+003 2.3178e+001 6.9534e+001
+        -analytic -6.8661e+1 -2.6838e-2 4.4549e+3 2.3178e+1 6.9534e+1
 #       -Range:  0-300
 
- 1.0000 H2O + 1.0000 B(OH)3  =  BH4- +2.0000 O2 +1.0000 H+ 
-        -llnl_gamma           4.0    
-        log_k           -237.1028
-	-delta_H	1384.24	kJ/mol	# Calculated enthalpy of reaction	BH4-
+ H2O + B(OH)3 = BH4- + 2 O2 + H+
+        -llnl_gamma 4
+        log_k -237.1028
+	-delta_H 1384.24 kJ/mol # Calculated enthalpy of reaction BH4-
 #	Enthalpy of formation:	48.131 kJ/mol
-        -analytic -7.4930e+001 -7.2794e-003 -6.9168e+004 2.9105e+001 -1.0793e+003
+        -analytic -7.493e+1 -7.2794e-3 -6.9168e+4 2.9105e+1 -1.0793e+3
 #       -Range:  0-300
 
- 3.0000 Br- + 2.0000 H+ + 0.5000 O2  =  Br3- +1.0000 H2O 
-        -llnl_gamma           4.0    
-        log_k           +7.0696
-	-delta_H	-45.6767	kJ/mol	# Calculated enthalpy of reaction	Br3-
+ 3 Br- + 2 H+ + 0.5 O2 = Br3- + H2O
+        -llnl_gamma 4
+        log_k 7.0696
+	-delta_H -45.6767 kJ/mol # Calculated enthalpy of reaction Br3-
 #	Enthalpy of formation:	-31.17 kcal/mol
-        -analytic 1.4899e+002 6.4017e-002 -3.3831e+002 -6.4596e+001 -5.3232e+000
+        -analytic 1.4899e+2 6.4017e-2 -3.3831e+2 -6.4596e+1 -5.3232e+0
 #       -Range:  0-300
 
- 1.0000 Br- + 0.5000 O2  =  BrO-   
-        -llnl_gamma           4.0    
-        log_k           -10.9167
-	-delta_H	33.4302	kJ/mol	# Calculated enthalpy of reaction	BrO-
+ Br- + 0.5 O2 = BrO-
+        -llnl_gamma 4
+        log_k -10.9167
+	-delta_H 33.4302 kJ/mol # Calculated enthalpy of reaction BrO-
 #	Enthalpy of formation:	-22.5 kcal/mol
-        -analytic 5.4335e+001 1.9509e-003 -4.2860e+003 -2.0799e+001 -6.6896e+001
+        -analytic 5.4335e+1 1.9509e-3 -4.286e+3 -2.0799e+1 -6.6896e+1
 #       -Range:  0-300
 
- 1.5000 O2 + 1.0000 Br-  =  BrO3-   
-        -llnl_gamma           3.5    
-        log_k           -17.1443
-	-delta_H	72.6342	kJ/mol	# Calculated enthalpy of reaction	BrO3-
+ 1.5 O2 + Br- = BrO3-
+        -llnl_gamma 3.5
+        log_k -17.1443
+	-delta_H 72.6342 kJ/mol # Calculated enthalpy of reaction BrO3-
 #	Enthalpy of formation:	-16.03 kcal/mol
-        -analytic 3.7156e+001 -4.7855e-003 -4.6208e+003 -1.4136e+001 -2.1385e+005
+        -analytic 3.7156e+1 -4.7855e-3 -4.6208e+3 -1.4136e+1 -2.1385e+5
 #       -Range:  0-300
 
- 2.0000 O2 + 1.0000 Br-  =  BrO4-   
-        -llnl_gamma           4.0    
-        log_k           -33.104
-	-delta_H	158.741	kJ/mol	# Calculated enthalpy of reaction	BrO4-
+ 2 O2 + Br- = BrO4-
+        -llnl_gamma 4
+        log_k -33.104
+	-delta_H 158.741 kJ/mol # Calculated enthalpy of reaction BrO4-
 #	Enthalpy of formation:	3.1 kcal/mol
-        -analytic 8.1393e+001 -2.3409e-003 -1.2290e+004 -2.9336e+001 -1.9180e+002
+        -analytic 8.1393e+1 -2.3409e-3 -1.229e+4 -2.9336e+1 -1.918e+2
 #       -Range:  0-300
 
-#  1.0000 NH3 + 1.0000 HCO3-  =  CN- +2.0000 H2O +0.5000 O2 
-#         -llnl_gamma           3.0    
+#  1.0000 NH3 + 1.0000 HCO3-  =  CN- +2.0000 H2O +0.5000 O2
+#         -llnl_gamma           3.0
 #         log_k           -56.0505
 # 	-delta_H	344.151	kJ/mol	# Calculated enthalpy of reaction	CN-
 # #	Enthalpy of formation:	36 kcal/mol
@@ -845,493 +849,493 @@ Zr(OH)2+2 =  Zr(OH)2+2
 # #       -Range:  0-300
 
 Cyanide- = Cyanide-
-	log_k  0
+	log_k 0
 
- H+  + HCO3-  + H2O  = CH4 + 2.0000 O2
-        -llnl_gamma           3.0    
-        log_k            -144.1412
-	-delta_H	863.599	kJ/mol	# Calculated enthalpy of reaction	CH4
+ H+ + HCO3- + H2O = CH4 + 2 O2
+        -llnl_gamma 3
+        log_k -144.1412
+	-delta_H 863.599 kJ/mol # Calculated enthalpy of reaction CH4
 #	Enthalpy of formation:	-21.01 kcal/mol
-	-analytic    -0.41698E+02    0.36584E-01   -0.40675E+05    0.93479E+01   -0.63468E+03
+	-analytic -0.41698E+2 0.36584E-1 -0.40675E+5 0.93479E+1 -0.63468E+3
 #       -Range:  0-300
 
- 2.0000 H+  + 2.0000 HCO3-  + H2O  = C2H6  + 3.5000 O2
-        -llnl_gamma           3.0    
-        log_k            -228.6072
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	C2H6
+ 2 H+ + 2 HCO3- + H2O = C2H6 + 3.5 O2
+        -llnl_gamma 3
+        log_k -228.6072
+	-delta_H 0 # Not possible to calculate enthalpy of reaction C2H6
 #	Enthalpy of formation:	-0 kcal/mol
-        -analytic    -0.10777E+02    0.72105E-01   -0.67489E+05   -0.13915E+02   -0.10531E+04
+        -analytic -0.10777E+2 0.72105E-1 -0.67489E+5 -0.13915E+2 -0.10531E+4
 #       -Range:  0-300
 
- 2.000 H+  + 2.0000 HCO3-  = C2H4 + 3.0000 O2
-        -llnl_gamma           3.0    
-        log_k            -254.5034
-	-delta_H	1446.6	kJ/mol	# Calculated enthalpy of reaction	C2H4
+ 2 H+ + 2 HCO3- = C2H4 + 3 O2
+        -llnl_gamma 3
+        log_k -254.5034
+	-delta_H 1446.6 kJ/mol # Calculated enthalpy of reaction C2H4
 #	Enthalpy of formation:	24.65 kcal/mol
-        -analytic    -0.30329E+02    0.71187E-01   -0.73140E+05    0.00000E+00    0.00000E+00
+        -analytic -0.30329E+2 0.71187E-1 -0.7314E+5 0E+0 0E+0
 #       -Range:  0-300
 
- 1.0000 HCO3- + 1.0000 H+  =  CO +1.0000 H2O +0.5000 O2 
-        -llnl_gamma           3.0    
-        log_k           -41.7002
-	-delta_H	277.069	kJ/mol	# Calculated enthalpy of reaction	CO
+ HCO3- + H+ = CO + H2O + 0.5 O2
+        -llnl_gamma 3
+        log_k -41.7002
+	-delta_H 277.069 kJ/mol # Calculated enthalpy of reaction CO
 #	Enthalpy of formation:	-28.91 kcal/mol
-        -analytic 1.0028e+002 4.6877e-002 -1.8062e+004 -4.0263e+001 3.8031e+005
+        -analytic 1.0028e+2 4.6877e-2 -1.8062e+4 -4.0263e+1 3.8031e+5
 #       -Range:  0-300
 
- 1.0000 Ce+++ + 0.5000 H2O  =  Ce++ +1.0000 H+ +0.2500 O2 
-        -llnl_gamma           4.5    
-        log_k           -83.6754
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Ce+2
+ Ce+3 + 0.5 H2O = Ce+2 + H+ + 0.25 O2
+        -llnl_gamma 4.5
+        log_k -83.6754
+	-delta_H 0 # Not possible to calculate enthalpy of reaction Ce+2
 #	Enthalpy of formation:	-0 kcal/mol
- 
- 1.0000 H+ + 1.0000 Ce+++ + 0.2500 O2  =  Ce++++ +0.5000 H2O 
-        -llnl_gamma           5.5    
-        log_k           -7.9154
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Ce+4
+
+ H+ + Ce+3 + 0.25 O2 = Ce+4 + 0.5 H2O
+        -llnl_gamma 5.5
+        log_k -7.9154
+	-delta_H 0 # Not possible to calculate enthalpy of reaction Ce+4
 #	Enthalpy of formation:	-0 kcal/mol
- 
- 1.0000 Cl- + 0.5000 O2  =  ClO-   
-        -llnl_gamma           4.0    
-        log_k           -15.1014
-	-delta_H	66.0361	kJ/mol	# Calculated enthalpy of reaction	ClO-
+
+ Cl- + 0.5 O2 = ClO-
+        -llnl_gamma 4
+        log_k -15.1014
+	-delta_H 66.0361 kJ/mol # Calculated enthalpy of reaction ClO-
 #	Enthalpy of formation:	-25.6 kcal/mol
-        -analytic 6.1314e+001 3.4812e-003 -6.0952e+003 -2.3043e+001 -9.5128e+001
+        -analytic 6.1314e+1 3.4812e-3 -6.0952e+3 -2.3043e+1 -9.5128e+1
 #       -Range:  0-300
 
- 1.0000 O2 + 1.0000 Cl-  =  ClO2-   
-        -llnl_gamma           4.0    
-        log_k           -23.108
-	-delta_H	112.688	kJ/mol	# Calculated enthalpy of reaction	ClO2-
+ O2 + Cl- = ClO2-
+        -llnl_gamma 4
+        log_k -23.108
+	-delta_H 112.688 kJ/mol # Calculated enthalpy of reaction ClO2-
 #	Enthalpy of formation:	-15.9 kcal/mol
-        -analytic 3.3638e+000 -6.1675e-003 -4.9726e+003 -2.0467e+000 -2.5769e+005
+        -analytic 3.3638e+0 -6.1675e-3 -4.9726e+3 -2.0467e+0 -2.5769e+5
 #       -Range:  0-300
 
- 1.5000 O2 + 1.0000 Cl-  =  ClO3-   
-        -llnl_gamma           3.5    
-        log_k           -17.2608
-	-delta_H	81.3077	kJ/mol	# Calculated enthalpy of reaction	ClO3-
+ 1.5 O2 + Cl- = ClO3-
+        -llnl_gamma 3.5
+        log_k -17.2608
+	-delta_H 81.3077 kJ/mol # Calculated enthalpy of reaction ClO3-
 #	Enthalpy of formation:	-24.85 kcal/mol
-        -analytic 2.8852e+001 -4.8281e-003 -4.6779e+003 -1.0772e+001 -2.0783e+005
+        -analytic 2.8852e+1 -4.8281e-3 -4.6779e+3 -1.0772e+1 -2.0783e+5
 #       -Range:  0-300
 
- 2.0000 O2 + 1.0000 Cl-  =  ClO4-   
-        -llnl_gamma           3.5    
-        log_k           -15.7091
-	-delta_H	62.0194	kJ/mol	# Calculated enthalpy of reaction	ClO4-
+ 2 O2 + Cl- = ClO4-
+        -llnl_gamma 3.5
+        log_k -15.7091
+	-delta_H 62.0194 kJ/mol # Calculated enthalpy of reaction ClO4-
 #	Enthalpy of formation:	-30.91 kcal/mol
-        -analytic 7.0280e+001 -6.8927e-005 -5.5690e+003 -2.6446e+001 -1.6596e+005
+        -analytic 7.028e+1 -6.8927e-5 -5.569e+3 -2.6446e+1 -1.6596e+5
 #       -Range:  0-300
 
- 1.0000 H+ + 1.0000 Co++ + 0.2500 O2  =  Co+++ +0.5000 H2O 
-        -llnl_gamma           5.0    
-        log_k           -11.4845
-	-delta_H	10.3198	kJ/mol	# Calculated enthalpy of reaction	Co+3
+ H+ + Co+2 + 0.25 O2 = Co+3 + 0.5 H2O
+        -llnl_gamma 5
+        log_k -11.4845
+	-delta_H 10.3198 kJ/mol # Calculated enthalpy of reaction Co+3
 #	Enthalpy of formation:	22 kcal/mol
-        -analytic -2.2827e+001 -1.2222e-002 -7.2117e+002 7.0306e+000 -1.1247e+001
+        -analytic -2.2827e+1 -1.2222e-2 -7.2117e+2 7.0306e+0 -1.1247e+1
 #       -Range:  0-300
 
- 4.0000 H+ + 1.0000 CrO4--  =  Cr++ +2.0000 H2O +1.0000 O2 
-        -llnl_gamma           4.5    
-        log_k           -21.6373
-	-delta_H	153.829	kJ/mol	# Calculated enthalpy of reaction	Cr+2
+ 4 H+ + CrO4-2 = Cr+2 + 2 H2O + O2
+        -llnl_gamma 4.5
+        log_k -21.6373
+	-delta_H 153.829 kJ/mol # Calculated enthalpy of reaction Cr+2
 #	Enthalpy of formation:	-34.3 kcal/mol
-        -analytic 6.9003e+001 6.2884e-002 -6.9847e+003 -3.4720e+001 -1.0901e+002
+        -analytic 6.9003e+1 6.2884e-2 -6.9847e+3 -3.472e+1 -1.0901e+2
 #       -Range:  0-300
 
- 5.0000 H+ + 1.0000 CrO4--  =  Cr+++ +2.5000 H2O +0.7500 O2 
-        -llnl_gamma           9.0    
-        log_k           +8.3842
-	-delta_H	-81.0336	kJ/mol	# Calculated enthalpy of reaction	Cr+3
+ 5 H+ + CrO4-2 = Cr+3 + 2.5 H2O + 0.75 O2
+        -llnl_gamma 9
+        log_k 8.3842
+	-delta_H -81.0336 kJ/mol # Calculated enthalpy of reaction Cr+3
 #	Enthalpy of formation:	-57 kcal/mol
-        -analytic 5.1963e+001 6.0932e-002 5.4256e+003 -3.2290e+001 8.4645e+001
+        -analytic 5.1963e+1 6.0932e-2 5.4256e+3 -3.229e+1 8.4645e+1
 #       -Range:  0-300
 
- 0.5000 H2O + 1.0000 CrO4--  =  CrO4--- +1.0000 H+ +0.2500 O2 
-        -llnl_gamma           4.0    
-        log_k           -19.7709
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	CrO4-3
+ 0.5 H2O + CrO4-2 = CrO4-3 + H+ + 0.25 O2
+        -llnl_gamma 4
+        log_k -19.7709
+	-delta_H 0 # Not possible to calculate enthalpy of reaction CrO4-3
 #	Enthalpy of formation:	-0 kcal/mol
- 
- 1.0000 Cu++ + 0.5000 H2O  =  Cu+ +1.0000 H+ +0.2500 O2 
-        -llnl_gamma           4.0    
-        log_k           -18.7704
-	-delta_H	145.877	kJ/mol	# Calculated enthalpy of reaction	Cu+
+
+ Cu+2 + 0.5 H2O = Cu+ + H+ + 0.25 O2
+        -llnl_gamma 4
+        log_k -18.7704
+	-delta_H 145.877 kJ/mol # Calculated enthalpy of reaction Cu+
 #	Enthalpy of formation:	17.132 kcal/mol
-        -analytic 3.7909e+001 1.3731e-002 -8.1506e+003 -1.3508e+001 -1.2719e+002
+        -analytic 3.7909e+1 1.3731e-2 -8.1506e+3 -1.3508e+1 -1.2719e+2
 #       -Range:  0-300
 
- 1.0000 Dy+++ + 0.5000 H2O  =  Dy++ +1.0000 H+ +0.2500 O2 
-        -llnl_gamma           4.5    
-        log_k           -61.0754
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Dy+2
+ Dy+3 + 0.5 H2O = Dy+2 + H+ + 0.25 O2
+        -llnl_gamma 4.5
+        log_k -61.0754
+	-delta_H 0 # Not possible to calculate enthalpy of reaction Dy+2
 #	Enthalpy of formation:	-0 kcal/mol
- 
- 1.0000 Er+++ + 0.5000 H2O  =  Er++ +1.0000 H+ +0.2500 O2 
-        -llnl_gamma           4.5    
-        log_k           -70.1754
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Er+2
+
+ Er+3 + 0.5 H2O = Er+2 + H+ + 0.25 O2
+        -llnl_gamma 4.5
+        log_k -70.1754
+	-delta_H 0 # Not possible to calculate enthalpy of reaction Er+2
 #	Enthalpy of formation:	-0 kcal/mol
- 
- 1.0000 Eu+++ + 0.5000 H2O  =  Eu++ +1.0000 H+ +0.2500 O2 
-        -llnl_gamma           4.5    
-        log_k           -27.5115
-	-delta_H	217.708	kJ/mol	# Calculated enthalpy of reaction	Eu+2
+
+ Eu+3 + 0.5 H2O = Eu+2 + H+ + 0.25 O2
+        -llnl_gamma 4.5
+        log_k -27.5115
+	-delta_H 217.708 kJ/mol # Calculated enthalpy of reaction Eu+2
 #	Enthalpy of formation:	-126.1 kcal/mol
-        -analytic 3.0300e+001 1.4126e-002 -1.2319e+004 -9.0585e+000 1.5289e+005
+        -analytic 3.03e+1 1.4126e-2 -1.2319e+4 -9.0585e+0 1.5289e+5
 #       -Range:  0-300
 
- 1.0000 H+ + 1.0000 Fe++ + 0.2500 O2  =  Fe+++ +0.5000 H2O 
-        -llnl_gamma           9.0    
-        log_k           +8.4899
-	-delta_H	-97.209	kJ/mol	# Calculated enthalpy of reaction	Fe+3
+ H+ + Fe+2 + 0.25 O2 = Fe+3 + 0.5 H2O
+        -llnl_gamma 9
+        log_k 8.4899
+	-delta_H -97.209 kJ/mol # Calculated enthalpy of reaction Fe+3
 #	Enthalpy of formation:	-11.85 kcal/mol
-        -analytic -1.7808e+001 -1.1753e-002 4.7609e+003 5.5866e+000 7.4295e+001
+        -analytic -1.7808e+1 -1.1753e-2 4.7609e+3 5.5866e+0 7.4295e+1
 #       -Range:  0-300
 
- 1.0000 Gd+++ + 0.5000 H2O  =  Gd++ +1.0000 H+ +0.2500 O2 
-        -llnl_gamma           4.5    
-        log_k           -84.6754
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Gd+2
+ Gd+3 + 0.5 H2O = Gd+2 + H+ + 0.25 O2
+        -llnl_gamma 4.5
+        log_k -84.6754
+	-delta_H 0 # Not possible to calculate enthalpy of reaction Gd+2
 #	Enthalpy of formation:	-0 kcal/mol
- 
- 1.0000 H2O  =  H2 +0.5000 O2   
+
+ H2O = H2 + 0.5 O2
 	-CO2_llnl_gamma
-        log_k           -46.1066
-	-delta_H	275.588	kJ/mol	# Calculated enthalpy of reaction	H2
+        log_k -46.1066
+	-delta_H 275.588 kJ/mol # Calculated enthalpy of reaction H2
 #	Enthalpy of formation:	-1 kcal/mol
-        -analytic 6.6835e+001 1.7172e-002 -1.8849e+004 -2.4092e+001 4.2501e+005
+        -analytic 6.6835e+1 1.7172e-2 -1.8849e+4 -2.4092e+1 4.2501e+5
 #       -Range:  0-300
 
- 1.0000 H2AsO4-  =  H2AsO3- +0.5000 O2   
-        -llnl_gamma           4.0    
-        log_k           -30.5349
-	-delta_H	188.698	kJ/mol	# Calculated enthalpy of reaction	H2AsO3-
+ H2AsO4- = H2AsO3- + 0.5 O2
+        -llnl_gamma 4
+        log_k -30.5349
+	-delta_H 188.698 kJ/mol # Calculated enthalpy of reaction H2AsO3-
 #	Enthalpy of formation:	-170.84 kcal/mol
-        -analytic 7.4245e+001 1.4885e-002 -1.4218e+004 -2.6403e+001 3.3822e+005
+        -analytic 7.4245e+1 1.4885e-2 -1.4218e+4 -2.6403e+1 3.3822e+5
 #       -Range:  0-300
 
- 1.0000 SO4-- + 1.0000 H+ + 0.5000 O2  =  HSO5-  
-        -llnl_gamma           4.0    
-        log_k           -17.2865
-	-delta_H	140.038	kJ/mol	# Calculated enthalpy of reaction	HSO5-
+ SO4-2 + H+ + 0.5 O2 = HSO5-
+        -llnl_gamma 4
+        log_k -17.2865
+	-delta_H 140.038 kJ/mol # Calculated enthalpy of reaction HSO5-
 #	Enthalpy of formation:	-185.38 kcal/mol
-        -analytic 5.9944e+001 3.0904e-002 -7.7494e+003 -2.4420e+001 -1.2094e+002
+        -analytic 5.9944e+1 3.0904e-2 -7.7494e+3 -2.442e+1 -1.2094e+2
 #       -Range:  0-300
 
- 1.0000 SeO3-- + 1.0000 H+  =  HSe- +1.5000 O2  
-        -llnl_gamma           4.0    
-        log_k           -76.8418
-	-delta_H	506.892	kJ/mol	# Calculated enthalpy of reaction	HSe-
+ SeO3-2 + H+ = HSe- + 1.5 O2
+        -llnl_gamma 4
+        log_k -76.8418
+	-delta_H 506.892 kJ/mol # Calculated enthalpy of reaction HSe-
 #	Enthalpy of formation:	3.8 kcal/mol
-        -analytic 4.7105e+001 4.3116e-002 -2.6949e+004 -1.9895e+001 2.5305e+005
+        -analytic 4.7105e+1 4.3116e-2 -2.6949e+4 -1.9895e+1 2.5305e+5
 #       -Range:  0-300
 
- 2.0000 Hg++ + 1.0000 H2O  =  Hg2++ +2.0000 H+ +0.5000 O2 
-        -llnl_gamma           4.0    
-        log_k           -12.208
-	-delta_H	106.261	kJ/mol	# Calculated enthalpy of reaction	Hg2+2
+ 2 Hg+2 + H2O = Hg2+2 + 2 H+ + 0.5 O2
+        -llnl_gamma 4
+        log_k -12.208
+	-delta_H 106.261 kJ/mol # Calculated enthalpy of reaction Hg2+2
 #	Enthalpy of formation:	39.87 kcal/mol
-        -analytic 5.5010e+001 1.9050e-002 -4.7967e+003 -2.2952e+001 -7.4864e+001
+        -analytic 5.501e+1 1.905e-2 -4.7967e+3 -2.2952e+1 -7.4864e+1
 #       -Range:  0-300
 
- 1.0000 Ho+++ + 0.5000 H2O  =  Ho++ +1.0000 H+ +0.2500 O2 
-        -llnl_gamma           4.5    
-        log_k           -67.3754
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Ho+2
+ Ho+3 + 0.5 H2O = Ho+2 + H+ + 0.25 O2
+        -llnl_gamma 4.5
+        log_k -67.3754
+	-delta_H 0 # Not possible to calculate enthalpy of reaction Ho+2
 #	Enthalpy of formation:	-0 kcal/mol
- 
- 3.0000 I- + 2.0000 H+ + 0.5000 O2  =  I3- +1.0000 H2O 
-        -llnl_gamma           4.0    
-        log_k           +24.7278
-	-delta_H	-160.528	kJ/mol	# Calculated enthalpy of reaction	I3-
+
+ 3 I- + 2 H+ + 0.5 O2 = I3- + H2O
+        -llnl_gamma 4
+        log_k 24.7278
+	-delta_H -160.528 kJ/mol # Calculated enthalpy of reaction I3-
 #	Enthalpy of formation:	-12.3 kcal/mol
-        -analytic 1.4788e+002 6.6206e-002 5.7407e+003 -6.5517e+001 8.9535e+001
+        -analytic 1.4788e+2 6.6206e-2 5.7407e+3 -6.5517e+1 8.9535e+1
 #       -Range:  0-300
 
- 1.0000 I- + 0.5000 O2  =  IO-   
-        -llnl_gamma           4.0    
-        log_k           -0.9038
-	-delta_H	-44.5596	kJ/mol	# Calculated enthalpy of reaction	IO-
+ I- + 0.5 O2 = IO-
+        -llnl_gamma 4
+        log_k -0.9038
+	-delta_H -44.5596 kJ/mol # Calculated enthalpy of reaction IO-
 #	Enthalpy of formation:	-25.7 kcal/mol
-        -analytic 2.7568e+000 -5.5671e-003 3.2484e+003 -3.9065e+000 -2.8800e+005
+        -analytic 2.7568e+0 -5.5671e-3 3.2484e+3 -3.9065e+0 -2.88e+5
 #       -Range:  0-300
 
- 1.5000 O2 + 1.0000 I-  =  IO3-   
-        -llnl_gamma           4.0    
-        log_k           +17.6809
-	-delta_H	-146.231	kJ/mol	# Calculated enthalpy of reaction	IO3-
+ 1.5 O2 + I- = IO3-
+        -llnl_gamma 4
+        log_k 17.6809
+	-delta_H -146.231 kJ/mol # Calculated enthalpy of reaction IO3-
 #	Enthalpy of formation:	-52.9 kcal/mol
-        -analytic -2.2971e+001 -1.3478e-002 9.5977e+003 6.6010e+000 -3.4371e+005
+        -analytic -2.2971e+1 -1.3478e-2 9.5977e+3 6.601e+0 -3.4371e+5
 #       -Range:  0-300
 
- 2.0000 O2 + 1.0000 I-  =  IO4-   
-        -llnl_gamma           3.5    
-        log_k           +6.9621
-	-delta_H	-70.2912	kJ/mol	# Calculated enthalpy of reaction	IO4-
+ 2 O2 + I- = IO4-
+        -llnl_gamma 3.5
+        log_k 6.9621
+	-delta_H -70.2912 kJ/mol # Calculated enthalpy of reaction IO4-
 #	Enthalpy of formation:	-36.2 kcal/mol
-        -analytic 2.1232e+001 -7.8107e-003 3.5803e+003 -8.5272e+000 -2.5422e+005
+        -analytic 2.1232e+1 -7.8107e-3 3.5803e+3 -8.5272e+0 -2.5422e+5
 #       -Range:  0-300
 
- 1.0000 La+++ + 0.5000 H2O  =  La++ +1.0000 H+ +0.2500 O2 
-        -llnl_gamma           4.5    
-        log_k           -72.4754
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	La+2
+ La+3 + 0.5 H2O = La+2 + H+ + 0.25 O2
+        -llnl_gamma 4.5
+        log_k -72.4754
+	-delta_H 0 # Not possible to calculate enthalpy of reaction La+2
 #	Enthalpy of formation:	-0 kcal/mol
- 
- 1.0000 Mn++ + 1.0000 H+ + 0.2500 O2  =  Mn+++ +0.5000 H2O 
-        -llnl_gamma           5.0    
-        log_k           -4.0811
-	-delta_H	-65.2892	kJ/mol	# Calculated enthalpy of reaction	Mn+3
+
+ Mn+2 + H+ + 0.25 O2 = Mn+3 + 0.5 H2O
+        -llnl_gamma 5
+        log_k -4.0811
+	-delta_H -65.2892 kJ/mol # Calculated enthalpy of reaction Mn+3
 #	Enthalpy of formation:	-34.895 kcal/mol
-        -analytic 3.8873e+001 1.7458e-002 2.0757e+003 -2.2274e+001 3.2378e+001
+        -analytic 3.8873e+1 1.7458e-2 2.0757e+3 -2.2274e+1 3.2378e+1
 #       -Range:  0-300
 
- 2.0000 H2O + 1.0000 O2 + 1.0000 Mn++  =  MnO4-- +4.0000 H+ 
-        -llnl_gamma           4.0    
-        log_k           -32.4146
-	-delta_H	151.703	kJ/mol	# Calculated enthalpy of reaction	MnO4-2
+ 2 H2O + O2 + Mn+2 = MnO4-2 + 4 H+
+        -llnl_gamma 4
+        log_k -32.4146
+	-delta_H 151.703 kJ/mol # Calculated enthalpy of reaction MnO4-2
 #	Enthalpy of formation:	-156 kcal/mol
-        -analytic -1.0407e+001 -4.6464e-002 -1.0515e+004 1.0943e+001 -1.6408e+002
+        -analytic -1.0407e+1 -4.6464e-2 -1.0515e+4 1.0943e+1 -1.6408e+2
 #       -Range:  0-300
 
- 2.0000 NH3 + 1.5000 O2  =  N2 +3.0000 H2O  
-        -llnl_gamma           3.0    
-        log_k           +116.4609
-	-delta_H	-687.08	kJ/mol	# Calculated enthalpy of reaction	N2
+ 2 NH3 + 1.5 O2 = N2 + 3 H2O
+        -llnl_gamma 3
+        log_k 116.4609
+	-delta_H -687.08 kJ/mol # Calculated enthalpy of reaction N2
 #	Enthalpy of formation:	-2.495 kcal/mol
-        -analytic -8.2621e+001 -1.4671e-002 4.0068e+004 2.9090e+001 -2.5924e+005
+        -analytic -8.2621e+1 -1.4671e-2 4.0068e+4 2.909e+1 -2.5924e+5
 #       -Range:  0-300
 
- 3.0000 NH3 + 2.0000 O2  =  N3- +4.0000 H2O +1.0000 H+ 
-        -llnl_gamma           4.0    
-        log_k           +96.9680
-	-delta_H	-599.935	kJ/mol	# Calculated enthalpy of reaction	N3-
+ 3 NH3 + 2 O2 = N3- + 4 H2O + H+
+        -llnl_gamma 4
+        log_k 96.968
+	-delta_H -599.935 kJ/mol # Calculated enthalpy of reaction N3-
 #	Enthalpy of formation:	275.14 kJ/mol
-        -analytic -9.1080e+001 -4.0817e-002 3.6350e+004 3.4484e+001 -6.2678e+005
+        -analytic -9.108e+1 -4.0817e-2 3.635e+4 3.4484e+1 -6.2678e+5
 #       -Range:  0-300
 
- 1.5000 O2 + 1.0000 NH3  =  NO2- +1.0000 H+ +1.0000 H2O 
-        -llnl_gamma           3.0    
-        log_k           +46.8653
-	-delta_H	-290.901	kJ/mol	# Calculated enthalpy of reaction	NO2-
+ 1.5 O2 + NH3 = NO2- + H+ + H2O
+        -llnl_gamma 3
+        log_k 46.8653
+	-delta_H -290.901 kJ/mol # Calculated enthalpy of reaction NO2-
 #	Enthalpy of formation:	-25 kcal/mol
-        -analytic -1.7011e+001 -3.3459e-002 1.3999e+004 1.1078e+001 -4.8255e+004
+        -analytic -1.7011e+1 -3.3459e-2 1.3999e+4 1.1078e+1 -4.8255e+4
 #       -Range:  0-300
 
- 2.0000 O2 + 1.0000 NH3  =  NO3- +1.0000 H+ +1.0000 H2O 
-        -llnl_gamma           3.0    
-        log_k           +62.1001
-	-delta_H	-387.045	kJ/mol	# Calculated enthalpy of reaction	NO3-
+ 2 O2 + NH3 = NO3- + H+ + H2O
+        -llnl_gamma 3
+        log_k 62.1001
+	-delta_H -387.045 kJ/mol # Calculated enthalpy of reaction NO3-
 #	Enthalpy of formation:	-49.429 kcal/mol
-        -analytic -3.9468e+001 -3.9697e-002 2.0614e+004 1.8872e+001 -2.1917e+005
+        -analytic -3.9468e+1 -3.9697e-2 2.0614e+4 1.8872e+1 -2.1917e+5
 #       -Range:  0-300
 
- 1.0000 Nd+++ + 0.5000 H2O  =  Nd++ +1.0000 H+ +0.2500 O2 
-        -llnl_gamma           4.5    
-        log_k           -64.3754
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Nd+2
+ Nd+3 + 0.5 H2O = Nd+2 + H+ + 0.25 O2
+        -llnl_gamma 4.5
+        log_k -64.3754
+	-delta_H 0 # Not possible to calculate enthalpy of reaction Nd+2
 #	Enthalpy of formation:	-0 kcal/mol
- 
- 1.0000 Np++++ + 0.5000 H2O  =  Np+++ +1.0000 H+ +0.2500 O2 
-        -llnl_gamma           5.0    
-        log_k           -19.0131
-	-delta_H	168.787	kJ/mol	# Calculated enthalpy of reaction	Np+3
+
+ Np+4 + 0.5 H2O = Np+3 + H+ + 0.25 O2
+        -llnl_gamma 5
+        log_k -19.0131
+	-delta_H 168.787 kJ/mol # Calculated enthalpy of reaction Np+3
 #	Enthalpy of formation:	-527.1 kJ/mol
-        -analytic 1.6615e+001 2.4645e-003 -8.9343e+003 -2.5829e+000 -1.3942e+002
+        -analytic 1.6615e+1 2.4645e-3 -8.9343e+3 -2.5829e+0 -1.3942e+2
 #       -Range:  0-300
 
- 1.5000 H2O + 1.0000 Np++++ + 0.2500 O2  =  NpO2+ +3.0000 H+ 
-        -llnl_gamma           4.0    
-        log_k           +10.5928
-	-delta_H	9.80089	kJ/mol	# Calculated enthalpy of reaction	NpO2+
+ 1.5 H2O + Np+4 + 0.25 O2 = NpO2+ + 3 H+
+        -llnl_gamma 4
+        log_k 10.5928
+	-delta_H 9.80089 kJ/mol # Calculated enthalpy of reaction NpO2+
 #	Enthalpy of formation:	-977.991 kJ/mol
-        -analytic 1.2566e+001 7.5467e-003 1.6921e+003 -2.7125e+000 -2.8381e+005
+        -analytic 1.2566e+1 7.5467e-3 1.6921e+3 -2.7125e+0 -2.8381e+5
 #       -Range:  0-300
 
- 1.0000 Np++++ + 1.0000 H2O + 0.5000 O2  =  NpO2++ +2.0000 H+ 
-        -llnl_gamma           4.5    
-        log_k           +11.2107
-	-delta_H	-12.5719	kJ/mol	# Calculated enthalpy of reaction	NpO2+2
+ Np+4 + H2O + 0.5 O2 = NpO2+2 + 2 H+
+        -llnl_gamma 4.5
+        log_k 11.2107
+	-delta_H -12.5719 kJ/mol # Calculated enthalpy of reaction NpO2+2
 #	Enthalpy of formation:	-860.478 kJ/mol
-        -analytic 2.5510e+001 1.1973e-003 1.2753e+003 -6.7082e+000 -2.0792e+005
+        -analytic 2.551e+1 1.1973e-3 1.2753e+3 -6.7082e+0 -2.0792e+5
 #       -Range:  0-300
 
- 2.0000 H+ + 1.0000 Pb++ + 0.5000 O2  =  Pb++++ +1.0000 H2O 
-        -llnl_gamma           5.5    
-        log_k           -14.1802
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Pb+4
+ 2 H+ + Pb+2 + 0.5 O2 = Pb+4 + H2O
+        -llnl_gamma 5.5
+        log_k -14.1802
+	-delta_H 0 # Not possible to calculate enthalpy of reaction Pb+4
 #	Enthalpy of formation:	-0 kcal/mol
- 
- 1.0000 Pm+++ + 0.5000 H2O  =  Pm++ +1.0000 H+ +0.2500 O2 
-        -llnl_gamma           4.5    
-        log_k           -65.2754
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Pm+2
+
+ Pm+3 + 0.5 H2O = Pm+2 + H+ + 0.25 O2
+        -llnl_gamma 4.5
+        log_k -65.2754
+	-delta_H 0 # Not possible to calculate enthalpy of reaction Pm+2
 #	Enthalpy of formation:	-0 kcal/mol
- 
- 1.0000 Pr+++ + 0.5000 H2O  =  Pr++ +1.0000 H+ +0.2500 O2 
-        -llnl_gamma           4.5    
-        log_k           -79.9754
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Pr+2
+
+ Pr+3 + 0.5 H2O = Pr+2 + H+ + 0.25 O2
+        -llnl_gamma 4.5
+        log_k -79.9754
+	-delta_H 0 # Not possible to calculate enthalpy of reaction Pr+2
 #	Enthalpy of formation:	-0 kcal/mol
- 
- 1.0000 Pu++++ + 0.5000 H2O  =  Pu+++ +1.0000 H+ +0.2500 O2 
-        -llnl_gamma           5.0    
-        log_k           -4.5071
-	-delta_H	84.2268	kJ/mol	# Calculated enthalpy of reaction	Pu+3
+
+ Pu+4 + 0.5 H2O = Pu+3 + H+ + 0.25 O2
+        -llnl_gamma 5
+        log_k -4.5071
+	-delta_H 84.2268 kJ/mol # Calculated enthalpy of reaction Pu+3
 #	Enthalpy of formation:	-591.552 kJ/mol
-        -analytic 2.0655e+001 3.2688e-003 -4.7434e+003 -4.1907e+000 1.2944e+004
+        -analytic 2.0655e+1 3.2688e-3 -4.7434e+3 -4.1907e+0 1.2944e+4
 #       -Range:  0-300
 
- 1.5000 H2O + 1.0000 Pu++++ + 0.2500 O2  =  PuO2+ +3.0000 H+ 
-        -llnl_gamma           4.0    
-        log_k           +2.9369
-	-delta_H	53.5009	kJ/mol	# Calculated enthalpy of reaction	PuO2+
+ 1.5 H2O + Pu+4 + 0.25 O2 = PuO2+ + 3 H+
+        -llnl_gamma 4
+        log_k 2.9369
+	-delta_H 53.5009 kJ/mol # Calculated enthalpy of reaction PuO2+
 #	Enthalpy of formation:	-914.183 kJ/mol
-        -analytic -2.0464e+001 2.8265e-003 1.2131e+003 9.2156e+000 -3.8400e+005
+        -analytic -2.0464e+1 2.8265e-3 1.2131e+3 9.2156e+0 -3.84e+5
 #       -Range:  0-300
 
- 1.0000 Pu++++ + 1.0000 H2O + 0.5000 O2  =  PuO2++ +2.0000 H+ 
-        -llnl_gamma           4.5    
-        log_k           +8.1273
-	-delta_H	6.22013	kJ/mol	# Calculated enthalpy of reaction	PuO2+2
+ Pu+4 + H2O + 0.5 O2 = PuO2+2 + 2 H+
+        -llnl_gamma 4.5
+        log_k 8.1273
+	-delta_H 6.22013 kJ/mol # Calculated enthalpy of reaction PuO2+2
 #	Enthalpy of formation:	-821.578 kJ/mol
-        -analytic 3.5219e+001 2.5202e-003 -2.4760e+002 -1.0120e+001 -1.7569e+005
+        -analytic 3.5219e+1 2.5202e-3 -2.476e+2 -1.012e+1 -1.7569e+5
 #       -Range:  0-300
 
- 4.0000 H+ + 1.0000 RuO4--  =  Ru(OH)2++ +1.0000 H2O +0.5000 O2 
-        -llnl_gamma           4.5    
-        log_k           +25.2470
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Ru(OH)2+2
+ 4 H+ + RuO4-2 = Ru(OH)2+2 + H2O + 0.5 O2
+        -llnl_gamma 4.5
+        log_k 25.247
+	-delta_H 0 # Not possible to calculate enthalpy of reaction Ru(OH)2+2
 #	Enthalpy of formation:	-0 kcal/mol
- 
- 4.0000 H+ + 1.0000 RuO4--  =  Ru++ +2.0000 H2O +1.0000 O2 
-        -llnl_gamma           4.5    
-        log_k           +0.1610
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Ru+2
+
+ 4 H+ + RuO4-2 = Ru+2 + 2 H2O + O2
+        -llnl_gamma 4.5
+        log_k 0.161
+	-delta_H 0 # Not possible to calculate enthalpy of reaction Ru+2
 #	Enthalpy of formation:	-0 kcal/mol
- 
- 5.0000 H+ + 1.0000 RuO4--  =  Ru+++ +2.5000 H2O +0.7500 O2 
-        -llnl_gamma           5.0    
-        log_k           +17.6149
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Ru+3
+
+ 5 H+ + RuO4-2 = Ru+3 + 2.5 H2O + 0.75 O2
+        -llnl_gamma 5
+        log_k 17.6149
+	-delta_H 0 # Not possible to calculate enthalpy of reaction Ru+3
 #	Enthalpy of formation:	-0 kcal/mol
- 
- 2.0000 H+ + 1.0000 RuO4-- + 0.5000 O2  =  RuO4 +1.0000 H2O 
-        -llnl_gamma           3.0    
-        log_k           +16.2672
-	-delta_H	-60.8385	kJ/mol	# Calculated enthalpy of reaction	RuO4
+
+ 2 H+ + RuO4-2 + 0.5 O2 = RuO4 + H2O
+        -llnl_gamma 3
+        log_k 16.2672
+	-delta_H -60.8385 kJ/mol # Calculated enthalpy of reaction RuO4
 #	Enthalpy of formation:	-238.142 kJ/mol
-        -analytic 1.9964e+002 6.8286e-002 -1.2020e+003 -8.0706e+001 -2.0481e+001
+        -analytic 1.9964e+2 6.8286e-2 -1.202e+3 -8.0706e+1 -2.0481e+1
 #       -Range:  0-200
 
- 1.0000 RuO4-- + 1.0000 H+ + 0.2500 O2  =  RuO4- +0.5000 H2O 
-        -llnl_gamma           4.0    
-        log_k           +11.6024
-	-delta_H	-16.1998	kJ/mol	# Calculated enthalpy of reaction	RuO4-
+ RuO4-2 + H+ + 0.25 O2 = RuO4- + 0.5 H2O
+        -llnl_gamma 4
+        log_k 11.6024
+	-delta_H -16.1998 kJ/mol # Calculated enthalpy of reaction RuO4-
 #	Enthalpy of formation:	-333.389 kJ/mol
-        -analytic -1.9653e+000 8.8623e-003 1.8588e+003 1.8998e+000 2.9005e+001
+        -analytic -1.9653e+0 8.8623e-3 1.8588e+3 1.8998e+0 2.9005e+1
 #       -Range:  0-300
 
- 2.0000 H+  + 2.0000 SO3--  = S2O4--  + .500 O2  + H2O
-        -llnl_gamma           5.0    
+ 2 H+ + 2 SO3-2 = S2O4-2 + .5 O2 + H2O
+        -llnl_gamma 5
 #        log_k           -25.2075
-        log_k           -25.2076
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	S2O4-2
+        log_k -25.2076
+	-delta_H 0 # Not possible to calculate enthalpy of reaction S2O4-2
 #	Enthalpy of formation:	-0 kcal/mol
 #        -analytic  -0.15158E+05   -0.31356E+01    0.47072E+06    0.58544E+04    0.73497E+04
-	-analytic	-2.3172e2	2.0393e-3	-7.1011e0	8.3239e1	9.4155e-1
+	-analytic -2.3172e2 2.0393e-3 -7.1011e0 8.3239e1 9.4155e-1
 #	changed 3/23/04, corrected to supcrt temperature dependence, GMA
 #       -Range:  0-300
 
 # 2.0000 SO3--  + .500 O2  + 2.0000 H+  = S2O6--  + H2O
-#  H2O = .5 O2 + 2H+ + 2e- 
-2SO3-- = S2O6-- + 2e-
-        -llnl_gamma           4.0    
-        log_k           41.8289
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	S2O6-2
+#  H2O = .5 O2 + 2H+ + 2e-
+2 SO3-2 = S2O6-2 + 2 e-
+        -llnl_gamma 4
+        log_k 41.8289
+	-delta_H 0 # Not possible to calculate enthalpy of reaction S2O6-2
 #	Enthalpy of formation:	-0 kcal/mol
-        -analytic 0.14458E+03    0.61449E-01    0.71877E+04   -0.58657E+02    0.11211E+03
+        -analytic 0.14458E+3 0.61449E-1 0.71877E+4 -0.58657E+2 0.11211E+3
 #       -Range:  0-300
-	-add_logk  Log_K_O2	0.5
+	-add_logk Log_K_O2 0.5
 
 
- 2.0000 SO3--  + 1.500 O2  + 2.0000 H+  = S2O8--  + H2O
-        -llnl_gamma           4.0    
-        log_k           70.7489
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	S2O8-2
+ 2 SO3-2 + 1.5 O2 + 2 H+ = S2O8-2 + H2O
+        -llnl_gamma 4
+        log_k 70.7489
+	-delta_H 0 # Not possible to calculate enthalpy of reaction S2O8-2
 #	Enthalpy of formation:	-0 kcal/mol
-        -analytic 0.18394E+03    0.60414E-01    0.13864E+05   -0.71804E+02    0.21628E+03
+        -analytic 0.18394E+3 0.60414E-1 0.13864E+5 -0.71804E+2 0.21628E+3
 #       -Range:  0-300
 
-O2 + H+ + 3.0000 HS-  = S3--  + 2.0000 H2O
+O2 + H+ + 3 HS- = S3-2 + 2 H2O
 # 2H2O = O2 + 4H+ + 4e-
 #3HS- = S3-- + 3H+ + 4e-
-        -llnl_gamma           4.0    
-        log_k           79.3915
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	S3-2
+        -llnl_gamma 4
+        log_k 79.3915
+	-delta_H 0 # Not possible to calculate enthalpy of reaction S3-2
 #	Enthalpy of formation:	-0 kcal/mol
-        -analytic -0.51626E+02    0.70208E-02    0.31797E+05    0.11927E+02   -0.64249E+06
-	-mass_balance	S(-2)3
+        -analytic -0.51626E+2 0.70208E-2 0.31797E+5 0.11927E+2 -0.64249E+6
+	-mass_balance S(-2)3
 #       -Range:  0-300
 #	-add_logk  Log_K_O2	1.0
 
 # 3.0000 SO3--  + 4.0000 H+  = S3O6-- + .500 O2 + 2.0000 H2O
 # .5 O2 + 2H+ + 2e- = H2O
-3SO3-- + 6 H+ + 2e- = S3O6-- + 3H2O
-        -llnl_gamma           4.0    
-        log_k           -6.2316
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	S3O6-2
+3 SO3-2 + 6 H+ + 2 e- = S3O6-2 + 3 H2O
+        -llnl_gamma 4
+        log_k -6.2316
+	-delta_H 0 # Not possible to calculate enthalpy of reaction S3O6-2
 #	Enthalpy of formation:	-0 kcal/mol
-        -analytic 0.23664E+03    0.12702E+00   -0.10110E+05   -0.99715E+02   -0.15783E+03
+        -analytic 0.23664E+3 0.12702E+0 -0.1011E+5 -0.99715E+2 -0.15783E+3
 #       -Range:  0-300
-	-add_logk	Log_K_O2	-0.5
+	-add_logk Log_K_O2 -0.5
 
-1.5000 O2 + 2.0000 H+ + 4.0000 HS-  = S4--  + 3.0000 H2O
+1.5 O2 + 2 H+ + 4 HS- = S4-2 + 3 H2O
 #4 HS- = S4-- + 4H+ + 6e-
-        -llnl_gamma           4.0    
-        log_k           125.2958
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	S4-2
+        -llnl_gamma 4
+        log_k 125.2958
+	-delta_H 0 # Not possible to calculate enthalpy of reaction S4-2
 #	Enthalpy of formation:	-0 kcal/mol
-        -analytic 0.20875E+03    0.58133E-01    0.33278E+05   -0.85833E+02    0.51921E+03
-	-mass_balance	S(-2)4
+        -analytic 0.20875E+3 0.58133E-1 0.33278E+5 -0.85833E+2 0.51921E+3
+	-mass_balance S(-2)4
 #       -Range:  0-300
 #	-add_logk	Log_K_O2	1.5
 
 # 4.0000 SO3-- + 6.0000 H+  = S4O6-- + 1.500 O2 + 3.0000 H2O
-4 SO3-- + 12 H+ + 6e- = S4O6-- + 6H2O
-        -llnl_gamma           4.0    
-        log_k           -38.3859
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	S4O6-2
+4 SO3-2 + 12 H+ + 6 e- = S4O6-2 + 6 H2O
+        -llnl_gamma 4
+        log_k -38.3859
+	-delta_H 0 # Not possible to calculate enthalpy of reaction S4O6-2
 #	Enthalpy of formation:	-0 kcal/mol
-        -analytic 0.32239E+03    0.19555E+00   -0.23617E+05   -0.13729E+03   -0.36862E+03
+        -analytic 0.32239E+3 0.19555E+0 -0.23617E+5 -0.13729E+3 -0.36862E+3
 #       -Range:  0-300
-	-add_logk	Log_K_O2	-1.5
+	-add_logk Log_K_O2 -1.5
 
-2.0000 O2 + 3.0000 H+  + 5.0000 HS-  = S5--  + 4.0000 H2O
+2 O2 + 3 H+ + 5 HS- = S5-2 + 4 H2O
 #5 HS- = S5-- + 5H+ + 8e-
-        -llnl_gamma           4.0    
-        log_k           170.9802
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	S5-2
+        -llnl_gamma 4
+        log_k 170.9802
+	-delta_H 0 # Not possible to calculate enthalpy of reaction S5-2
 #	Enthalpy of formation:	-0 kcal/mol
-        -analytic 0.30329E+03    0.88033E-01    0.44739E+05   -0.12471E+03    0.69803E+03
-	-mass_balance	S(-2)5
+        -analytic 0.30329E+3 0.88033E-1 0.44739E+5 -0.12471E+3 0.69803E+3
+	-mass_balance S(-2)5
 #       -Range:  0-300
 #	-add_logk	Log_K_O2	2
 
 # 5.0000 SO3-- + 8.0000 H+  = S5O6-- + 2.5000 O2 + 4.0000 H2O
 # 2.5O2 + 10 H+ + 10e- = 5H2O
-5SO3-- + 18H+ + 10e- = S5O6-- + 9H2O
-        -llnl_gamma           4.0    
-        log_k           -99.4206
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	S5O6-2
+5 SO3-2 + 18 H+ + 10 e- = S5O6-2 + 9 H2O
+        -llnl_gamma 4
+        log_k -99.4206
+	-delta_H 0 # Not possible to calculate enthalpy of reaction S5O6-2
 #	Enthalpy of formation:	-0 kcal/mol
-        -analytic 0.42074E+03    0.25833E+00   -0.43878E+05   -0.18178E+03   -0.68480E+03
+        -analytic 0.42074E+3 0.25833E+0 -0.43878E+5 -0.18178E+3 -0.6848E+3
 #       -Range:  0-300
-	-add_logk	Log_K_O2	-2.5
+	-add_logk Log_K_O2 -2.5
 
 # 1.0000 H+  + HCO3-  + HS-  + NH3 = SCN-  + 3.0000 H2O
-#        -llnl_gamma           3.5    
+#        -llnl_gamma           3.5
 #        log_k            3.0070
 #	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	SCN-
 ##	Enthalpy of formation:	-0 kcal/mol
@@ -1339,17541 +1343,17541 @@ O2 + H+ + 3.0000 HS-  = S3--  + 2.0000 H2O
 ##       -Range:  0-300
 
 Thiocyanate- = Thiocyanate-
-	log_k  0.0
+	log_k 0
 
- 1.0000 SO4--  =  SO3-- +0.5000 O2   
-        -llnl_gamma           4.5    
-        log_k           -46.6244
-	-delta_H	267.985	kJ/mol	# Calculated enthalpy of reaction	SO3-2
+ SO4-2 = SO3-2 + 0.5 O2
+        -llnl_gamma 4.5
+        log_k -46.6244
+	-delta_H 267.985 kJ/mol # Calculated enthalpy of reaction SO3-2
 #	Enthalpy of formation:	-151.9 kcal/mol
-        -analytic -1.3771e+001 6.5102e-004 -1.3330e+004 4.7164e+000 -2.0800e+002
+        -analytic -1.3771e+1 6.5102e-4 -1.333e+4 4.7164e+0 -2.08e+2
 #       -Range:  0-300
 
-1.0000 HSe- =  Se-- + 1.0000 H+    
-        -llnl_gamma        4.0      
-        log_k           -14.9534
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Se-2
+HSe- = Se-2 + H+
+        -llnl_gamma 4
+        log_k -14.9534
+	-delta_H 0 # Not possible to calculate enthalpy of reaction Se-2
 #	Enthalpy of formation:	-0 kcal/mol
-        -analytic 1.0244e+002    3.1346e-002   -5.4190e+003   -4.3871e+001   -8.4589e+001
+        -analytic 1.0244e+2 3.1346e-2 -5.419e+3 -4.3871e+1 -8.4589e+1
 #       -Range:  0-300
 
- 1.0000 SeO3-- + 0.5000 O2  =  SeO4--   
-        -llnl_gamma           4.0    
-        log_k           +13.9836
-	-delta_H	-83.8892	kJ/mol	# Calculated enthalpy of reaction	SeO4-2
+ SeO3-2 + 0.5 O2 = SeO4-2
+        -llnl_gamma 4
+        log_k 13.9836
+	-delta_H -83.8892 kJ/mol # Calculated enthalpy of reaction SeO4-2
 #	Enthalpy of formation:	-143.2 kcal/mol
-        -analytic -7.2314e+001 -1.3657e-002 8.6969e+003 2.6182e+001 -3.1897e+005
+        -analytic -7.2314e+1 -1.3657e-2 8.6969e+3 2.6182e+1 -3.1897e+5
 #       -Range:  0-300
 
- 1.0000 Sm+++ + 0.5000 H2O  =  Sm++ +1.0000 H+ +0.2500 O2 
-        -llnl_gamma           4.5    
-        log_k           -47.9624
-	-delta_H	326.911	kJ/mol	# Calculated enthalpy of reaction	Sm+2
+ Sm+3 + 0.5 H2O = Sm+2 + H+ + 0.25 O2
+        -llnl_gamma 4.5
+        log_k -47.9624
+	-delta_H 326.911 kJ/mol # Calculated enthalpy of reaction Sm+2
 #	Enthalpy of formation:	-120.5 kcal/mol
-        -analytic -1.0217e+001 7.7548e-003 -1.6285e+004 5.4711e+000 9.1931e+004
+        -analytic -1.0217e+1 7.7548e-3 -1.6285e+4 5.4711e+0 9.1931e+4
 #       -Range:  0-300
 
- 2.0000 H+ + 1.0000 Sn++ + 0.5000 O2  =  Sn++++ +1.0000 H2O 
-        -llnl_gamma          11.0    
-        log_k           +37.7020
-	-delta_H	-240.739	kJ/mol	# Calculated enthalpy of reaction	Sn+4
+ 2 H+ + Sn+2 + 0.5 O2 = Sn+4 + H2O
+        -llnl_gamma 11
+        log_k 37.702
+	-delta_H -240.739 kJ/mol # Calculated enthalpy of reaction Sn+4
 #	Enthalpy of formation:	7.229 kcal/mol
-        -analytic 3.2053e+001 -9.2307e-003 1.0378e+004 -1.0666e+001 1.6193e+002
+        -analytic 3.2053e+1 -9.2307e-3 1.0378e+4 -1.0666e+1 1.6193e+2
 #       -Range:  0-300
 
- 1.0000 Tb+++ + 0.5000 H2O  =  Tb++ +1.0000 H+ +0.2500 O2 
-        -llnl_gamma           4.5    
-        log_k           -78.7754
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Tb+2
+ Tb+3 + 0.5 H2O = Tb+2 + H+ + 0.25 O2
+        -llnl_gamma 4.5
+        log_k -78.7754
+	-delta_H 0 # Not possible to calculate enthalpy of reaction Tb+2
 #	Enthalpy of formation:	-0 kcal/mol
- 
- 4.0000 H+ + 1.0000 TcO4-  =  Tc+++ +2.0000 H2O +1.0000 O2 
-        -llnl_gamma           5.0    
-        log_k           -47.614
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Tc+3
+
+ 4 H+ + TcO4- = Tc+3 + 2 H2O + O2
+        -llnl_gamma 5
+        log_k -47.614
+	-delta_H 0 # Not possible to calculate enthalpy of reaction Tc+3
 #	Enthalpy of formation:	-0 kcal/mol
- 
- 3.0000 H+ + 1.0000 TcO4-  =  TcO++ +1.5000 H2O +0.7500 O2 
-        -llnl_gamma           4.5    
-        log_k           -31.5059
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	TcO+2
+
+ 3 H+ + TcO4- = TcO+2 + 1.5 H2O + 0.75 O2
+        -llnl_gamma 4.5
+        log_k -31.5059
+	-delta_H 0 # Not possible to calculate enthalpy of reaction TcO+2
 #	Enthalpy of formation:	-0 kcal/mol
- 
- 1.0000 TcO4- + 0.5000 H2O  =  TcO4-- +1.0000 H+ +0.2500 O2 
-        -llnl_gamma           4.0    
-        log_k           -31.8197
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	TcO4-2
+
+ TcO4- + 0.5 H2O = TcO4-2 + H+ + 0.25 O2
+        -llnl_gamma 4
+        log_k -31.8197
+	-delta_H 0 # Not possible to calculate enthalpy of reaction TcO4-2
 #	Enthalpy of formation:	-0 kcal/mol
- 
- 1.0000 TcO4- + 1.0000 H2O  =  TcO4--- +2.0000 H+ +0.5000 O2 
-        -llnl_gamma           4.0    
-        log_k           -63.2889
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	TcO4-3
+
+ TcO4- + H2O = TcO4-3 + 2 H+ + 0.5 O2
+        -llnl_gamma 4
+        log_k -63.2889
+	-delta_H 0 # Not possible to calculate enthalpy of reaction TcO4-3
 #	Enthalpy of formation:	-0 kcal/mol
- 
- 2.0000 H+ + 1.0000 Tl+ + 0.5000 O2  =  Tl+++ +1.0000 H2O 
-        -llnl_gamma           5.0    
-        log_k           -0.2751
-	-delta_H	-88.479	kJ/mol	# Calculated enthalpy of reaction	Tl+3
+
+ 2 H+ + Tl+ + 0.5 O2 = Tl+3 + H2O
+        -llnl_gamma 5
+        log_k -0.2751
+	-delta_H -88.479 kJ/mol # Calculated enthalpy of reaction Tl+3
 #	Enthalpy of formation:	47 kcal/mol
-        -analytic -6.7978e+001 -2.6430e-002 5.3106e+003 2.3340e+001 8.2887e+001
+        -analytic -6.7978e+1 -2.643e-2 5.3106e+3 2.334e+1 8.2887e+1
 #       -Range:  0-300
 
- 1.0000 Tm+++ + 0.5000 H2O  =  Tm++ +1.0000 H+ +0.2500 O2 
-        -llnl_gamma           4.5    
-        log_k           -58.3754
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Tm+2
+ Tm+3 + 0.5 H2O = Tm+2 + H+ + 0.25 O2
+        -llnl_gamma 4.5
+        log_k -58.3754
+	-delta_H 0 # Not possible to calculate enthalpy of reaction Tm+2
 #	Enthalpy of formation:	-0 kcal/mol
- 
- 1.0000 UO2++ + 1.0000 H+  =  U+++ +0.7500 O2 +0.5000 H2O 
-        -llnl_gamma           5.0    
-        log_k           -64.8028
-	-delta_H	377.881	kJ/mol	# Calculated enthalpy of reaction	U+3
+
+ UO2+2 + H+ = U+3 + 0.75 O2 + 0.5 H2O
+        -llnl_gamma 5
+        log_k -64.8028
+	-delta_H 377.881 kJ/mol # Calculated enthalpy of reaction U+3
 #	Enthalpy of formation:	-489.1 kJ/mol
-        -analytic 2.5133e+001 6.4088e-003 -2.2542e+004 -8.1423e+000 3.4793e+005
+        -analytic 2.5133e+1 6.4088e-3 -2.2542e+4 -8.1423e+0 3.4793e+5
 #       -Range:  0-300
 
- 2.0000 H+ + 1.0000 UO2++  =  U++++ +1.0000 H2O +0.5000 O2 
-        -llnl_gamma           5.5    
-        log_k           -33.9491
-	-delta_H	135.895	kJ/mol	# Calculated enthalpy of reaction	U+4
+ 2 H+ + UO2+2 = U+4 + H2O + 0.5 O2
+        -llnl_gamma 5.5
+        log_k -33.9491
+	-delta_H 135.895 kJ/mol # Calculated enthalpy of reaction U+4
 #	Enthalpy of formation:	-591.2 kJ/mol
-        -analytic 4.4837e+001 1.0129e-002 -1.1787e+004 -1.9194e+001 4.6436e+005
+        -analytic 4.4837e+1 1.0129e-2 -1.1787e+4 -1.9194e+1 4.6436e+5
 #       -Range:  0-300
 
- 1.0000 UO2++ + 0.5000 H2O  =  UO2+ +1.0000 H+ +0.2500 O2 
-        -llnl_gamma           4.0    
-        log_k           -20.0169
-	-delta_H	133.759	kJ/mol	# Calculated enthalpy of reaction	UO2+
+ UO2+2 + 0.5 H2O = UO2+ + H+ + 0.25 O2
+        -llnl_gamma 4
+        log_k -20.0169
+	-delta_H 133.759 kJ/mol # Calculated enthalpy of reaction UO2+
 #	Enthalpy of formation:	-1025.13 kJ/mol
-        -analytic 8.0480e+000 9.5845e-003 -6.5994e+003 -3.5515e+000 -1.0298e+002
+        -analytic 8.048e+0 9.5845e-3 -6.5994e+3 -3.5515e+0 -1.0298e+2
 #       -Range:  0-300
 
- 1.0000 VO++ + 1.0000 H+  =  V+++ +0.5000 H2O +0.2500 O2 
-        -llnl_gamma           5.0    
-        log_k           -15.7191
-	-delta_H	79.6069	kJ/mol	# Calculated enthalpy of reaction	V+3
+ VO+2 + H+ = V+3 + 0.5 H2O + 0.25 O2
+        -llnl_gamma 5
+        log_k -15.7191
+	-delta_H 79.6069 kJ/mol # Calculated enthalpy of reaction V+3
 #	Enthalpy of formation:	-62.39 kcal/mol
-        -analytic 1.6167e+001 1.1963e-002 -4.2112e+003 -8.6126e+000 -6.5717e+001
+        -analytic 1.6167e+1 1.1963e-2 -4.2112e+3 -8.6126e+0 -6.5717e+1
 #       -Range:  0-300
 
- 1.0000 VO++ + 0.5000 H2O + 0.2500 O2  =  VO2+ +1.0000 H+ 
-        -llnl_gamma           4.0    
-        log_k           +4.5774
-	-delta_H	-17.2234	kJ/mol	# Calculated enthalpy of reaction	VO2+
+ VO+2 + 0.5 H2O + 0.25 O2 = VO2+ + H+
+        -llnl_gamma 4
+        log_k 4.5774
+	-delta_H -17.2234 kJ/mol # Calculated enthalpy of reaction VO2+
 #	Enthalpy of formation:	-155.3 kcal/mol
-        -analytic 1.9732e+000 5.3936e-003 1.2240e+003 -1.2539e+000 1.9098e+001
+        -analytic 1.9732e+0 5.3936e-3 1.224e+3 -1.2539e+0 1.9098e+1
 #       -Range:  0-300
 
- 1.0000 VO2+ + 2.0000 H2O =  VO4--- +4.0000 H+  
-        -llnl_gamma        4.0      
-        log_k            -28.4475
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	VO4-3
+ VO2+ + 2 H2O = VO4-3 + 4 H+
+        -llnl_gamma 4
+        log_k -28.4475
+	-delta_H 0 # Not possible to calculate enthalpy of reaction VO4-3
 #	Enthalpy of formation:	-0 kcal/mol
 
- 1.0000 Yb+++ + 0.5000 H2O  =  Yb++ +1.0000 H+ +0.2500 O2 
-        -llnl_gamma           4.5    
-        log_k           -39.4595
-	-delta_H	280.05	kJ/mol	# Calculated enthalpy of reaction	Yb+2
+ Yb+3 + 0.5 H2O = Yb+2 + H+ + 0.25 O2
+        -llnl_gamma 4.5
+        log_k -39.4595
+	-delta_H 280.05 kJ/mol # Calculated enthalpy of reaction Yb+2
 #	Enthalpy of formation:	-126.8 kcal/mol
-        -analytic 1.0773e+000 9.5995e-003 -1.3833e+004 1.0723e+000 3.1365e+004
+        -analytic 1.0773e+0 9.5995e-3 -1.3833e+4 1.0723e+0 3.1365e+4
 #       -Range:  0-300
 
- 2.0000 H+ + 1.0000 Zr(OH)2++  =  Zr++++ +2.0000 H2O  
-        -llnl_gamma          11.0    
-        log_k           +0.2385
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Zr+4
+ 2 H+ + Zr(OH)2+2 = Zr+4 + 2 H2O
+        -llnl_gamma 11
+        log_k 0.2385
+	-delta_H 0 # Not possible to calculate enthalpy of reaction Zr+4
 #	Enthalpy of formation:	-0 kcal/mol
 
-4.0000 HS- + 4.0000 H+ + 2.0000 Sb(OH)3 + 2.0000 NH3  =  (NH4)2Sb2S4 +6.0000 H2O
-        -llnl_gamma           3.0    
-        log_k           +67.6490
-	-delta_H	-424.665	kJ/mol	# Calculated enthalpy of reaction	(NH4)2Sb2S4
+4 HS- + 4 H+ + 2 Sb(OH)3 + 2 NH3 = (NH4)2Sb2S4 + 6 H2O
+        -llnl_gamma 3
+        log_k 67.649
+	-delta_H -424.665 kJ/mol # Calculated enthalpy of reaction (NH4)2Sb2S4
 #	Enthalpy of formation:	-484.321 kJ/mol
-        -analytic -3.9259e+002 -1.1727e-001 3.2073e+004 1.5667e+002 5.4478e+002
+        -analytic -3.9259e+2 -1.1727e-1 3.2073e+4 1.5667e+2 5.4478e+2
 #       -Range:  0-200
 
-2.0000 NpO2++ + 2.0000 H2O  =  (NpO2)2(OH)2++ +2.0000 H+
-        -llnl_gamma           4.5    
-        log_k           -6.4
-	-delta_H	45.4397	kJ/mol	# Calculated enthalpy of reaction	(NpO2)2(OH)2+2
+2 NpO2+2 + 2 H2O = (NpO2)2(OH)2+2 + 2 H+
+        -llnl_gamma 4.5
+        log_k -6.4
+	-delta_H 45.4397 kJ/mol # Calculated enthalpy of reaction (NpO2)2(OH)2+2
 #	Enthalpy of formation:	-537.092 kcal/mol
-        -analytic -4.7462e+001 -3.1413e-002 -2.1954e+003 2.3355e+001 -3.7424e+001
+        -analytic -4.7462e+1 -3.1413e-2 -2.1954e+3 2.3355e+1 -3.7424e+1
 #       -Range: 25-150
 
-5.0000 H2O + 3.0000 NpO2++  =  (NpO2)3(OH)5+ +5.0000 H+
-        -llnl_gamma           4.0    
-        log_k           -17.5
-	-delta_H	112.322	kJ/mol	# Calculated enthalpy of reaction	(NpO2)3(OH)5+
+5 H2O + 3 NpO2+2 = (NpO2)3(OH)5+ + 5 H+
+        -llnl_gamma 4
+        log_k -17.5
+	-delta_H 112.322 kJ/mol # Calculated enthalpy of reaction (NpO2)3(OH)5+
 #	Enthalpy of formation:	-931.717 kcal/mol
-        -analytic 5.4053e+002 9.1693e-002 -2.4404e+004 -2.0349e+002 -4.1639e+002
+        -analytic 5.4053e+2 9.1693e-2 -2.4404e+4 -2.0349e+2 -4.1639e+2
 #       -Range: 25-150
 
-2.0000 PuO2++ + 2.0000 H2O  =  (PuO2)2(OH)2++ +2.0000 H+
-        -llnl_gamma           4.5    
-        log_k           -8.2626
-	-delta_H	57.8597	kJ/mol	# Calculated enthalpy of reaction	(PuO2)2(OH)2+2
+2 PuO2+2 + 2 H2O = (PuO2)2(OH)2+2 + 2 H+
+        -llnl_gamma 4.5
+        log_k -8.2626
+	-delta_H 57.8597 kJ/mol # Calculated enthalpy of reaction (PuO2)2(OH)2+2
 #	Enthalpy of formation:	-2156.97 kJ/mol
-        -analytic 6.5448e+001 -1.6194e-003 -5.9542e+003 -2.1522e+001 -9.2929e+001
+        -analytic 6.5448e+1 -1.6194e-3 -5.9542e+3 -2.1522e+1 -9.2929e+1
 #       -Range:  0-300
 
-5.0000 H2O + 3.0000 PuO2++  =  (PuO2)3(OH)5+ +5.0000 H+
-        -llnl_gamma           4.0    
-        log_k           -21.655
-	-delta_H	139.617	kJ/mol	# Calculated enthalpy of reaction	(PuO2)3(OH)5+
+5 H2O + 3 PuO2+2 = (PuO2)3(OH)5+ + 5 H+
+        -llnl_gamma 4
+        log_k -21.655
+	-delta_H 139.617 kJ/mol # Calculated enthalpy of reaction (PuO2)3(OH)5+
 #	Enthalpy of formation:	-3754.31 kJ/mol
-        -analytic 1.6151e+002 5.8182e-003 -1.4002e+004 -5.5745e+001 -2.1854e+002
+        -analytic 1.6151e+2 5.8182e-3 -1.4002e+4 -5.5745e+1 -2.1854e+2
 #       -Range:  0-300
 
-4.0000 H2O + 2.0000 TcO++  =  (TcO(OH)2)2 +4.0000 H+
-        -llnl_gamma           3.0    
-        log_k           -0.1271
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	(TcO(OH)2)2
+4 H2O + 2 TcO+2 = (TcO(OH)2)2 + 4 H+
+        -llnl_gamma 3
+        log_k -0.1271
+	-delta_H 0 # Not possible to calculate enthalpy of reaction (TcO(OH)2)2
 #	Enthalpy of formation:	-0 kcal/mol
- 
-12.0000 H2O + 11.0000 UO2++ + 6.0000 HCO3-  =  (UO2)11(CO3)6(OH)12-2 +18.0000 H+
-        -llnl_gamma           4.0    
-        log_k           -25.7347
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	(UO2)11(CO3)6(OH)12-2
+
+12 H2O + 11 UO2+2 + 6 HCO3- = (UO2)11(CO3)6(OH)12-2 + 18 H+
+        -llnl_gamma 4
+        log_k -25.7347
+	-delta_H 0 # Not possible to calculate enthalpy of reaction (UO2)11(CO3)6(OH)12-2
 #	Enthalpy of formation:	-0 kcal/mol
- 
-2.0000 UO2++ + 2.0000 H2O  =  (UO2)2(OH)2++ +2.0000 H+
-        -llnl_gamma           4.5    
-        log_k           -5.6346
-	-delta_H	37.6127	kJ/mol	# Calculated enthalpy of reaction	(UO2)2(OH)2+2
+
+2 UO2+2 + 2 H2O = (UO2)2(OH)2+2 + 2 H+
+        -llnl_gamma 4.5
+        log_k -5.6346
+	-delta_H 37.6127 kJ/mol # Calculated enthalpy of reaction (UO2)2(OH)2+2
 #	Enthalpy of formation:	-2572.06 kJ/mol
-        -analytic 6.4509e+001 -7.6875e-004 -4.8433e+003 -2.1689e+001 -7.5593e+001
+        -analytic 6.4509e+1 -7.6875e-4 -4.8433e+3 -2.1689e+1 -7.5593e+1
 #       -Range:  0-300
 
-3.0000 H2O + 2.0000 UO2++ + 1.0000 HCO3-  =  (UO2)2CO3(OH)3- +4.0000 H+
-        -llnl_gamma           4.0    
-        log_k           -11.2229
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	(UO2)2CO3(OH)3-
+3 H2O + 2 UO2+2 + HCO3- = (UO2)2CO3(OH)3- + 4 H+
+        -llnl_gamma 4
+        log_k -11.2229
+	-delta_H 0 # Not possible to calculate enthalpy of reaction (UO2)2CO3(OH)3-
 #	Enthalpy of formation:	-0 kcal/mol
- 
-2.0000 UO2++ + 1.0000 H2O  =  (UO2)2OH+++ +1.0000 H+
-        -llnl_gamma           5.0    
-        log_k           -2.7072
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	(UO2)2OH+3
+
+2 UO2+2 + H2O = (UO2)2OH+3 + H+
+        -llnl_gamma 5
+        log_k -2.7072
+	-delta_H 0 # Not possible to calculate enthalpy of reaction (UO2)2OH+3
 #	Enthalpy of formation:	-0 kcal/mol
- 
-6.0000 HCO3- + 3.0000 UO2++  =  (UO2)3(CO3)6-6 +6.0000 H+
-        -llnl_gamma           4.0    
-        log_k           -8.0601
-	-delta_H	25.5204	kJ/mol	# Calculated enthalpy of reaction	(UO2)3(CO3)6-6
+
+6 HCO3- + 3 UO2+2 = (UO2)3(CO3)6-6 + 6 H+
+        -llnl_gamma 4
+        log_k -8.0601
+	-delta_H 25.5204 kJ/mol # Calculated enthalpy of reaction (UO2)3(CO3)6-6
 #	Enthalpy of formation:	-7171.08 kJ/mol
-        -analytic 7.4044e+002 2.7299e-001 -1.7614e+004 -3.1149e+002 -2.7507e+002
+        -analytic 7.4044e+2 2.7299e-1 -1.7614e+4 -3.1149e+2 -2.7507e+2
 #       -Range:  0-300
 
-4.0000 H2O + 3.0000 UO2++  =  (UO2)3(OH)4++ +4.0000 H+
-        -llnl_gamma           4.5    
-        log_k           -11.929
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	(UO2)3(OH)4+2
+4 H2O + 3 UO2+2 = (UO2)3(OH)4+2 + 4 H+
+        -llnl_gamma 4.5
+        log_k -11.929
+	-delta_H 0 # Not possible to calculate enthalpy of reaction (UO2)3(OH)4+2
 #	Enthalpy of formation:	-0 kcal/mol
- 
-5.0000 H2O + 3.0000 UO2++  =  (UO2)3(OH)5+ +5.0000 H+
-        -llnl_gamma           4.0    
-        log_k           -15.5862
-	-delta_H	97.1056	kJ/mol	# Calculated enthalpy of reaction	(UO2)3(OH)5+
+
+5 H2O + 3 UO2+2 = (UO2)3(OH)5+ + 5 H+
+        -llnl_gamma 4
+        log_k -15.5862
+	-delta_H 97.1056 kJ/mol # Calculated enthalpy of reaction (UO2)3(OH)5+
 #	Enthalpy of formation:	-4389.09 kJ/mol
-        -analytic 1.6004e+002 7.0827e-003 -1.1700e+004 -5.5973e+001 -1.8261e+002
+        -analytic 1.6004e+2 7.0827e-3 -1.17e+4 -5.5973e+1 -1.8261e+2
 #       -Range:  0-300
 
-4.0000 H2O + 3.0000 UO2++ + 1.0000 HCO3-  =  (UO2)3(OH)5CO2+ +4.0000 H+
-        -llnl_gamma           4.0    
-        log_k           -9.6194
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	(UO2)3(OH)5CO2+
+4 H2O + 3 UO2+2 + HCO3- = (UO2)3(OH)5CO2+ + 4 H+
+        -llnl_gamma 4
+        log_k -9.6194
+	-delta_H 0 # Not possible to calculate enthalpy of reaction (UO2)3(OH)5CO2+
 #	Enthalpy of formation:	-0 kcal/mol
- 
-7.0000 H2O + 3.0000 UO2++  =  (UO2)3(OH)7- +7.0000 H+
-        -llnl_gamma           4.0    
-        log_k           -31.0508
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	(UO2)3(OH)7-
+
+7 H2O + 3 UO2+2 = (UO2)3(OH)7- + 7 H+
+        -llnl_gamma 4
+        log_k -31.0508
+	-delta_H 0 # Not possible to calculate enthalpy of reaction (UO2)3(OH)7-
 #	Enthalpy of formation:	-0 kcal/mol
- 
-3.0000 UO2++ + 3.0000 H2O + 1.0000 HCO3-  =  (UO2)3O(OH)2(HCO3)+ +4.0000 H+
-        -llnl_gamma           4.0    
-        log_k           -9.7129
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	(UO2)3O(OH)2(HCO3)+
+
+3 UO2+2 + 3 H2O + HCO3- = (UO2)3O(OH)2(HCO3)+ + 4 H+
+        -llnl_gamma 4
+        log_k -9.7129
+	-delta_H 0 # Not possible to calculate enthalpy of reaction (UO2)3O(OH)2(HCO3)+
 #	Enthalpy of formation:	-0 kcal/mol
- 
-7.0000 H2O + 4.0000 UO2++  =  (UO2)4(OH)7+ +7.0000 H+
-        -llnl_gamma           4.0    
-        log_k           -21.9508
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	(UO2)4(OH)7+
+
+7 H2O + 4 UO2+2 = (UO2)4(OH)7+ + 7 H+
+        -llnl_gamma 4
+        log_k -21.9508
+	-delta_H 0 # Not possible to calculate enthalpy of reaction (UO2)4(OH)7+
 #	Enthalpy of formation:	-0 kcal/mol
- 
-2.0000 VO++ + 2.0000 H2O  =  (VO)2(OH)2++ +2.0000 H+
-        -llnl_gamma           4.5    
-        log_k           -6.67
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	(VO)2(OH)2+2
+
+2 VO+2 + 2 H2O = (VO)2(OH)2+2 + 2 H+
+        -llnl_gamma 4.5
+        log_k -6.67
+	-delta_H 0 # Not possible to calculate enthalpy of reaction (VO)2(OH)2+2
 #	Enthalpy of formation:	-0 kcal/mol
- 
-HAcetate =  Acetate- + H+ 
-         -llnl_gamma         4.5         
-         log_k        -4.7572
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Acetate-
+
+HAcetate = Acetate- + H+
+         -llnl_gamma 4.5
+         log_k -4.7572
+	-delta_H 0 # Not possible to calculate enthalpy of reaction Acetate-
 #	Enthalpy of formation:	-0 kcal/mol
-         -analytic    -0.96597E+02   -0.34535E-01    0.19753E+04    0.38593E+02    0.30850E+02
+         -analytic -0.96597E+2 -0.34535E-1 0.19753E+4 0.38593E+2 0.3085E+2
 #        Range:  0-300
 
-2.0000 HAcetate + 1.0000 Ag+  =  Ag(Acetate)2- +2.0000 H+
-        -llnl_gamma           4.0    
-        log_k           -8.8716
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Ag(Acetate)2-
+2 HAcetate + Ag+ = Ag(Acetate)2- + 2 H+
+        -llnl_gamma 4
+        log_k -8.8716
+	-delta_H 0 # Not possible to calculate enthalpy of reaction Ag(Acetate)2-
 #	Enthalpy of formation:	-0 kcal/mol
-        -analytic -2.8207e+002 -5.3713e-002 9.5343e+003 1.0396e+002 1.4886e+002
+        -analytic -2.8207e+2 -5.3713e-2 9.5343e+3 1.0396e+2 1.4886e+2
 #       -Range:  0-300
 
-2.0000 HCO3- + 1.0000 Ag+  =  Ag(CO3)2--- +2.0000 H+
-        -llnl_gamma           4.0    
-        log_k           -18.5062
-	-delta_H	1.34306	kJ/mol	# Calculated enthalpy of reaction	Ag(CO3)2-3
+2 HCO3- + Ag+ = Ag(CO3)2-3 + 2 H+
+        -llnl_gamma 4
+        log_k -18.5062
+	-delta_H 1.34306 kJ/mol # Calculated enthalpy of reaction Ag(CO3)2-3
 #	Enthalpy of formation:	-304.2 kcal/mol
-        -analytic -1.6671e+002 -4.5571e-002 3.7190e+003 6.0341e+001 5.8080e+001
+        -analytic -1.6671e+2 -4.5571e-2 3.719e+3 6.0341e+1 5.808e+1
 #       -Range:  0-300
 
-1.0000 Ag+ + 1.0000 HAcetate  =  AgAcetate +1.0000 H+
-        -llnl_gamma           3.0    
-        log_k           -4.0264
-	-delta_H	-3.4518	kJ/mol	# Calculated enthalpy of reaction	AgAcetate
+Ag+ + HAcetate = AgAcetate + H+
+        -llnl_gamma 3
+        log_k -4.0264
+	-delta_H -3.4518 kJ/mol # Calculated enthalpy of reaction AgAcetate
 #	Enthalpy of formation:	-91.65 kcal/mol
-        -analytic 6.9069e+000 -1.9415e-003 -1.9953e+003 -2.6175e+000 2.5092e+005
+        -analytic 6.9069e+0 -1.9415e-3 -1.9953e+3 -2.6175e+0 2.5092e+5
 #       -Range:  0-300
 
-1.0000 HCO3- + 1.0000 Ag+  =  AgCO3- +1.0000 H+
-        -llnl_gamma           4.0    
-        log_k           -7.6416
-	-delta_H	-8.27177	kJ/mol	# Calculated enthalpy of reaction	AgCO3-
+HCO3- + Ag+ = AgCO3- + H+
+        -llnl_gamma 4
+        log_k -7.6416
+	-delta_H -8.27177 kJ/mol # Calculated enthalpy of reaction AgCO3-
 #	Enthalpy of formation:	-141.6 kcal/mol
-        -analytic 6.5598e+000 -1.6477e-004 -4.7079e+002 -5.0807e+000 -7.3484e+000
+        -analytic 6.5598e+0 -1.6477e-4 -4.7079e+2 -5.0807e+0 -7.3484e+0
 #       -Range:  0-300
 
-1.0000 Cl- + 1.0000 Ag+  =  AgCl
-        -llnl_gamma           3.0    
-        log_k           +3.2971
-	-delta_H	-15.1126	kJ/mol	# Calculated enthalpy of reaction	AgCl
+Cl- + Ag+ = AgCl
+        -llnl_gamma 3
+        log_k 3.2971
+	-delta_H -15.1126 kJ/mol # Calculated enthalpy of reaction AgCl
 #	Enthalpy of formation:	-18.27 kcal/mol
-        -analytic 1.0904e+002 3.5492e-002 -1.8455e+003 -4.4502e+001 -2.8830e+001
+        -analytic 1.0904e+2 3.5492e-2 -1.8455e+3 -4.4502e+1 -2.883e+1
 #       -Range:  0-300
 
-2.0000 Cl- + 1.0000 Ag+  =  AgCl2-
-        -llnl_gamma           4.0    
-        log_k           +5.2989
-	-delta_H	-27.3592	kJ/mol	# Calculated enthalpy of reaction	AgCl2-
+2 Cl- + Ag+ = AgCl2-
+        -llnl_gamma 4
+        log_k 5.2989
+	-delta_H -27.3592 kJ/mol # Calculated enthalpy of reaction AgCl2-
 #	Enthalpy of formation:	-61.13 kcal/mol
-        -analytic 9.2164e+001 4.0261e-002 -1.6597e+002 -3.9721e+001 -2.6171e+000
+        -analytic 9.2164e+1 4.0261e-2 -1.6597e+2 -3.9721e+1 -2.6171e+0
 #       -Range:  0-300
 
-3.0000 Cl- + 1.0000 Ag+  =  AgCl3--
-        -llnl_gamma           4.0    
-        log_k           +5.1310
-	-delta_H	-47.7645	kJ/mol	# Calculated enthalpy of reaction	AgCl3-2
+3 Cl- + Ag+ = AgCl3-2
+        -llnl_gamma 4
+        log_k 5.131
+	-delta_H -47.7645 kJ/mol # Calculated enthalpy of reaction AgCl3-2
 #	Enthalpy of formation:	-105.94 kcal/mol
-        -analytic 4.3732e+000 2.9568e-002 3.9818e+003 -8.6428e+000 6.2131e+001
+        -analytic 4.3732e+0 2.9568e-2 3.9818e+3 -8.6428e+0 6.2131e+1
 #       -Range:  0-300
 
-4.0000 Cl- + 1.0000 Ag+  =  AgCl4---
-        -llnl_gamma           4.0    
-        log_k           +3.8050
-	-delta_H	-32.4804	kJ/mol	# Calculated enthalpy of reaction	AgCl4-3
+4 Cl- + Ag+ = AgCl4-3
+        -llnl_gamma 4
+        log_k 3.805
+	-delta_H -32.4804 kJ/mol # Calculated enthalpy of reaction AgCl4-3
 #	Enthalpy of formation:	-142.22 kcal/mol
-        -analytic -1.6176e+001 2.9523e-002 0.0000e+000 0.0000e+000 9.9602e+005
+        -analytic -1.6176e+1 2.9523e-2 0e+0 0e+0 9.9602e+5
 #       -Range:  0-300
 
-1.0000 F- + 1.0000 Ag+  =  AgF
-        -llnl_gamma           3.0    
-        log_k           -0.1668
-	-delta_H	-9.298	kJ/mol	# Calculated enthalpy of reaction	AgF
+F- + Ag+ = AgF
+        -llnl_gamma 3
+        log_k -0.1668
+	-delta_H -9.298 kJ/mol # Calculated enthalpy of reaction AgF
 #	Enthalpy of formation:	-238.895 kJ/mol
-        -analytic -6.6024e+001 -2.2350e-002 1.9514e+003 2.6663e+001 3.3160e+001
+        -analytic -6.6024e+1 -2.235e-2 1.9514e+3 2.6663e+1 3.316e+1
 #       -Range:  0-200
 
-1.0000 NO3- + 1.0000 Ag+  =  AgNO3
-        -llnl_gamma           3.0    
-        log_k           -0.1979
-	-delta_H	4.45178	kJ/mol	# Calculated enthalpy of reaction	AgNO3
+NO3- + Ag+ = AgNO3
+        -llnl_gamma 3
+        log_k -0.1979
+	-delta_H 4.45178 kJ/mol # Calculated enthalpy of reaction AgNO3
 #	Enthalpy of formation:	-23.09 kcal/mol
-        -analytic 7.3866e+001 2.6050e-002 -1.5923e+003 -3.0904e+001 -2.4868e+001
+        -analytic 7.3866e+1 2.605e-2 -1.5923e+3 -3.0904e+1 -2.4868e+1
 #       -Range:  0-300
 
-2.0000 HAcetate + 1.0000 Al+++  =  Al(Acetate)2+ +2.0000 H+
-        -llnl_gamma           4.0    
-        log_k           -5.595
-	-delta_H	-46.8566	kJ/mol	# Calculated enthalpy of reaction	Al(Acetate)2+
+2 HAcetate + Al+3 = Al(Acetate)2+ + 2 H+
+        -llnl_gamma 4
+        log_k -5.595
+	-delta_H -46.8566 kJ/mol # Calculated enthalpy of reaction Al(Acetate)2+
 #	Enthalpy of formation:	-372.08 kcal/mol
-        -analytic -4.2528e+001 2.1431e-003 3.1658e+002 1.1585e+001 5.8604e+005
+        -analytic -4.2528e+1 2.1431e-3 3.1658e+2 1.1585e+1 5.8604e+5
 #       -Range:  0-300
 
-2.0000 H2O + 1.0000 Al+++  =  Al(OH)2+ +2.0000 H+
-        -llnl_gamma           4.0    
-        log_k           -10.5945
-	-delta_H	98.2822	kJ/mol	# Calculated enthalpy of reaction	Al(OH)2+
+2 H2O + Al+3 = Al(OH)2+ + 2 H+
+        -llnl_gamma 4
+        log_k -10.5945
+	-delta_H 98.2822 kJ/mol # Calculated enthalpy of reaction Al(OH)2+
 #	Enthalpy of formation:	-241.825 kcal/mol
-        -analytic 4.4036e+001 2.0168e-002 -5.5455e+003 -1.6987e+001 -8.6545e+001
+        -analytic 4.4036e+1 2.0168e-2 -5.5455e+3 -1.6987e+1 -8.6545e+1
 #       -Range:  0-300
 
-2.0000 SO4-- + 1.0000 Al+++  =  Al(SO4)2-
-        -llnl_gamma           4.0    
-        log_k           +4.9000
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Al(SO4)2-
+2 SO4-2 + Al+3 = Al(SO4)2-
+        -llnl_gamma 4
+        log_k 4.9
+	-delta_H 0 # Not possible to calculate enthalpy of reaction Al(SO4)2-
 #	Enthalpy of formation:	-0 kcal/mol
- 
-28.0000 H2O + 13.0000 Al+++  =  Al13O4(OH)24+7 +32.0000 H+
-        -llnl_gamma           6.0    
-        log_k           -98.73
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Al13O4(OH)24+7
+
+28 H2O + 13 Al+3 = Al13O4(OH)24+7 + 32 H+
+        -llnl_gamma 6
+        log_k -98.73
+	-delta_H 0 # Not possible to calculate enthalpy of reaction Al13O4(OH)24+7
 #	Enthalpy of formation:	-0 kcal/mol
- 
-2.0000 H2O + 2.0000 Al+++  =  Al2(OH)2++++ +2.0000 H+
-        -llnl_gamma           5.5    
-        log_k           -7.6902
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Al2(OH)2+4
+
+2 H2O + 2 Al+3 = Al2(OH)2+4 + 2 H+
+        -llnl_gamma 5.5
+        log_k -7.6902
+	-delta_H 0 # Not possible to calculate enthalpy of reaction Al2(OH)2+4
 #	Enthalpy of formation:	-0 kcal/mol
- 
-4.0000 H2O + 3.0000 Al+++  =  Al3(OH)4+5 +4.0000 H+
-        -llnl_gamma           6.0    
-        log_k           -13.8803
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Al3(OH)4+5
+
+4 H2O + 3 Al+3 = Al3(OH)4+5 + 4 H+
+        -llnl_gamma 6
+        log_k -13.8803
+	-delta_H 0 # Not possible to calculate enthalpy of reaction Al3(OH)4+5
 #	Enthalpy of formation:	-0 kcal/mol
- 
-1.0000 Al+++ + 1.0000 HAcetate  =  AlAcetate++ +1.0000 H+
-        -llnl_gamma           4.5    
-        log_k           -2.6923
-	-delta_H	-18.1962	kJ/mol	# Calculated enthalpy of reaction	AlAcetate+2
+
+Al+3 + HAcetate = AlAcetate+2 + H+
+        -llnl_gamma 4.5
+        log_k -2.6923
+	-delta_H -18.1962 kJ/mol # Calculated enthalpy of reaction AlAcetate+2
 #	Enthalpy of formation:	-249.13 kcal/mol
-        -analytic -1.9847e+001 2.0058e-003 -2.3653e+002 5.5454e+000 3.2362e+005
+        -analytic -1.9847e+1 2.0058e-3 -2.3653e+2 5.5454e+0 3.2362e+5
 #       -Range:  0-300
 
-1.0000 F- + 1.0000 Al+++  =  AlF++
-        -llnl_gamma           4.5    
-        log_k           +7.0000
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	AlF+2
+F- + Al+3 = AlF+2
+        -llnl_gamma 4.5
+        log_k 7
+	-delta_H 0 # Not possible to calculate enthalpy of reaction AlF+2
 #	Enthalpy of formation:	-0 kcal/mol
- 
-2.0000 F- + 1.0000 Al+++  =  AlF2+
-        -llnl_gamma           4.0    
-        log_k           +12.6000
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	AlF2+
+
+2 F- + Al+3 = AlF2+
+        -llnl_gamma 4
+        log_k 12.6
+	-delta_H 0 # Not possible to calculate enthalpy of reaction AlF2+
 #	Enthalpy of formation:	-0 kcal/mol
- 
-3.0000 F- + 1.0000 Al+++  =  AlF3
-        -llnl_gamma           3.0    
-        log_k           +16.7000
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	AlF3
+
+3 F- + Al+3 = AlF3
+        -llnl_gamma 3
+        log_k 16.7
+	-delta_H 0 # Not possible to calculate enthalpy of reaction AlF3
 #	Enthalpy of formation:	-0 kcal/mol
- 
-4.0000 F- + 1.0000 Al+++  =  AlF4-
-        -llnl_gamma           4.0    
-        log_k           +19.1000
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	AlF4-
+
+4 F- + Al+3 = AlF4-
+        -llnl_gamma 4
+        log_k 19.1
+	-delta_H 0 # Not possible to calculate enthalpy of reaction AlF4-
 #	Enthalpy of formation:	-0 kcal/mol
- 
-1.0000 HPO4-- + 1.0000 H+ + 1.0000 Al+++  =  AlH2PO4++
-        -llnl_gamma           4.5    
-        log_k           +3.1000
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	AlH2PO4+2
+
+HPO4-2 + H+ + Al+3 = AlH2PO4+2
+        -llnl_gamma 4.5
+        log_k 3.1
+	-delta_H 0 # Not possible to calculate enthalpy of reaction AlH2PO4+2
 #	Enthalpy of formation:	-0 kcal/mol
- 
-1.0000 HPO4-- + 1.0000 Al+++  =  AlHPO4+
-        -llnl_gamma           4.0    
-        log_k           +7.4000
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	AlHPO4+
+
+HPO4-2 + Al+3 = AlHPO4+
+        -llnl_gamma 4
+        log_k 7.4
+	-delta_H 0 # Not possible to calculate enthalpy of reaction AlHPO4+
 #	Enthalpy of formation:	-0 kcal/mol
- 
-2.0000 H2O + 1.0000 Al+++  =  AlO2- +4.0000 H+
-        -llnl_gamma           4.0    
-        log_k           -22.8833
-	-delta_H	180.899	kJ/mol	# Calculated enthalpy of reaction	AlO2-
+
+2 H2O + Al+3 = AlO2- + 4 H+
+        -llnl_gamma 4
+        log_k -22.8833
+	-delta_H 180.899 kJ/mol # Calculated enthalpy of reaction AlO2-
 #	Enthalpy of formation:	-222.079 kcal/mol
-        -analytic 1.0803e+001 -3.4379e-003 -9.7391e+003 0.0000e+000 0.0000e+000
+        -analytic 1.0803e+1 -3.4379e-3 -9.7391e+3 0e+0 0e+0
 #       -Range:  0-300
 
-1.0000 H2O + 1.0000 Al+++  =  AlOH++ +1.0000 H+
-        -llnl_gamma           4.5    
-        log_k           -4.9571
-	-delta_H	49.798	kJ/mol	# Calculated enthalpy of reaction	AlOH+2
+H2O + Al+3 = AlOH+2 + H+
+        -llnl_gamma 4.5
+        log_k -4.9571
+	-delta_H 49.798 kJ/mol # Calculated enthalpy of reaction AlOH+2
 #	Enthalpy of formation:	-185.096 kcal/mol
-        -analytic -2.6224e-001 8.8816e-003 -1.8686e+003 -4.3195e-001 -2.9158e+001
+        -analytic -2.6224e-1 8.8816e-3 -1.8686e+3 -4.3195e-1 -2.9158e+1
 #       -Range:  0-300
 
-1.0000 SO4-- + 1.0000 Al+++  =  AlSO4+
-        -llnl_gamma           4.0    
-        log_k           +3.0100
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	AlSO4+
+SO4-2 + Al+3 = AlSO4+
+        -llnl_gamma 4
+        log_k 3.01
+	-delta_H 0 # Not possible to calculate enthalpy of reaction AlSO4+
 #	Enthalpy of formation:	-0 kcal/mol
- 
-2.0000 HCO3- + 1.0000 Am+++  =  Am(CO3)2- +2.0000 H+
-        -llnl_gamma           4.0    
-        log_k           -8.3868
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Am(CO3)2-
+
+2 HCO3- + Am+3 = Am(CO3)2- + 2 H+
+        -llnl_gamma 4
+        log_k -8.3868
+	-delta_H 0 # Not possible to calculate enthalpy of reaction Am(CO3)2-
 #	Enthalpy of formation:	-0 kcal/mol
- 
-3.0000 HCO3- + 1.0000 Am+++  =  Am(CO3)3--- +3.0000 H+
-        -llnl_gamma           4.0    
-        log_k           -15.8302
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Am(CO3)3-3
+
+3 HCO3- + Am+3 = Am(CO3)3-3 + 3 H+
+        -llnl_gamma 4
+        log_k -15.8302
+	-delta_H 0 # Not possible to calculate enthalpy of reaction Am(CO3)3-3
 #	Enthalpy of formation:	-0 kcal/mol
- 
-5.0000 HCO3- + 1.0000 Am++++  =  Am(CO3)5-6 +5.0000 H+
-        -llnl_gamma           4.0    
-        log_k           -12.409
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Am(CO3)5-6
+
+5 HCO3- + Am+4 = Am(CO3)5-6 + 5 H+
+        -llnl_gamma 4
+        log_k -12.409
+	-delta_H 0 # Not possible to calculate enthalpy of reaction Am(CO3)5-6
 #	Enthalpy of formation:	-0 kcal/mol
- 
-2.0000 H2O + 1.0000 Am+++  =  Am(OH)2+ +2.0000 H+
-        -llnl_gamma           4.0    
-        log_k           -14.1145
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Am(OH)2+
+
+2 H2O + Am+3 = Am(OH)2+ + 2 H+
+        -llnl_gamma 4
+        log_k -14.1145
+	-delta_H 0 # Not possible to calculate enthalpy of reaction Am(OH)2+
 #	Enthalpy of formation:	-0 kcal/mol
- 
-3.0000 H2O + 1.0000 Am+++  =  Am(OH)3 +3.0000 H+
-        -llnl_gamma           3.0    
-        log_k           -25.7218
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Am(OH)3
+
+3 H2O + Am+3 = Am(OH)3 + 3 H+
+        -llnl_gamma 3
+        log_k -25.7218
+	-delta_H 0 # Not possible to calculate enthalpy of reaction Am(OH)3
 #	Enthalpy of formation:	-0 kcal/mol
- 
-2.0000 SO4-- + 1.0000 Am+++  =  Am(SO4)2-
-        -llnl_gamma           4.0    
-        log_k           +5.2407
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Am(SO4)2-
+
+2 SO4-2 + Am+3 = Am(SO4)2-
+        -llnl_gamma 4
+        log_k 5.2407
+	-delta_H 0 # Not possible to calculate enthalpy of reaction Am(SO4)2-
 #	Enthalpy of formation:	-0 kcal/mol
- 
-1.0000 HCO3- + 1.0000 Am+++  =  AmCO3+ +1.0000 H+
-        -llnl_gamma           4.0    
-        log_k           -2.5434
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	AmCO3+
+
+HCO3- + Am+3 = AmCO3+ + H+
+        -llnl_gamma 4
+        log_k -2.5434
+	-delta_H 0 # Not possible to calculate enthalpy of reaction AmCO3+
 #	Enthalpy of formation:	-0 kcal/mol
- 
-1.0000 Cl- + 1.0000 Am+++  =  AmCl++
-        -llnl_gamma           4.5    
-        log_k           +1.0374
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	AmCl+2
+
+Cl- + Am+3 = AmCl+2
+        -llnl_gamma 4.5
+        log_k 1.0374
+	-delta_H 0 # Not possible to calculate enthalpy of reaction AmCl+2
 #	Enthalpy of formation:	-0 kcal/mol
- 
-1.0000 F- + 1.0000 Am+++  =  AmF++
-        -llnl_gamma           4.5    
-        log_k           +3.3601
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	AmF+2
+
+F- + Am+3 = AmF+2
+        -llnl_gamma 4.5
+        log_k 3.3601
+	-delta_H 0 # Not possible to calculate enthalpy of reaction AmF+2
 #	Enthalpy of formation:	-0 kcal/mol
- 
-2.0000 F- + 1.0000 Am+++  =  AmF2+
-        -llnl_gamma           4.0    
-        log_k           +5.7204
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	AmF2+
+
+2 F- + Am+3 = AmF2+
+        -llnl_gamma 4
+        log_k 5.7204
+	-delta_H 0 # Not possible to calculate enthalpy of reaction AmF2+
 #	Enthalpy of formation:	-0 kcal/mol
- 
-1.0000 HPO4-- + 1.0000 H+ + 1.0000 Am+++  =  AmH2PO4++
-        -llnl_gamma           4.5    
-        log_k           +11.4119
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	AmH2PO4+2
+
+HPO4-2 + H+ + Am+3 = AmH2PO4+2
+        -llnl_gamma 4.5
+        log_k 11.4119
+	-delta_H 0 # Not possible to calculate enthalpy of reaction AmH2PO4+2
 #	Enthalpy of formation:	-0 kcal/mol
- 
-1.0000 N3- + 1.0000 Am+++  =  AmN3++
-        -llnl_gamma           4.5    
-        log_k           +1.6699
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	AmN3+2
+
+N3- + Am+3 = AmN3+2
+        -llnl_gamma 4.5
+        log_k 1.6699
+	-delta_H 0 # Not possible to calculate enthalpy of reaction AmN3+2
 #	Enthalpy of formation:	-0 kcal/mol
- 
-1.0000 NO3- + 1.0000 Am+++  =  AmNO3++
-        -llnl_gamma           4.5    
-        log_k           +1.3104
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	AmNO3+2
+
+NO3- + Am+3 = AmNO3+2
+        -llnl_gamma 4.5
+        log_k 1.3104
+	-delta_H 0 # Not possible to calculate enthalpy of reaction AmNO3+2
 #	Enthalpy of formation:	-0 kcal/mol
- 
-1.0000 H2O + 1.0000 Am+++  =  AmOH++ +1.0000 H+
-        -llnl_gamma           4.5    
-        log_k           -6.4072
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	AmOH+2
+
+H2O + Am+3 = AmOH+2 + H+
+        -llnl_gamma 4.5
+        log_k -6.4072
+	-delta_H 0 # Not possible to calculate enthalpy of reaction AmOH+2
 #	Enthalpy of formation:	-0 kcal/mol
- 
-1.0000 SO4-- + 1.0000 Am+++  =  AmSO4+
-        -llnl_gamma           4.0    
-        log_k           +3.7703
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	AmSO4+
+
+SO4-2 + Am+3 = AmSO4+
+        -llnl_gamma 4
+        log_k 3.7703
+	-delta_H 0 # Not possible to calculate enthalpy of reaction AmSO4+
 #	Enthalpy of formation:	-0 kcal/mol
- 
-1.0000 H2AsO3- + 1.0000 H+  =  As(OH)3
-        -llnl_gamma           3.0    
-        log_k           +9.2048
-	-delta_H	-27.4054	kJ/mol	# Calculated enthalpy of reaction	As(OH)3
+
+H2AsO3- + H+ = As(OH)3
+        -llnl_gamma 3
+        log_k 9.2048
+	-delta_H -27.4054 kJ/mol # Calculated enthalpy of reaction As(OH)3
 #	Enthalpy of formation:	-742.2 kJ/mol
-        -analytic 1.3020e+002 4.7513e-002 -1.1999e+003 -5.2993e+001 -2.0422e+001
+        -analytic 1.302e+2 4.7513e-2 -1.1999e+3 -5.2993e+1 -2.0422e+1
 #       -Range:  0-200
 
-1.0000 H2AsO3- = AsO2- +1.0000 H2O
-        -llnl_gamma           4.0    
-        log_k            0.0111 
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	AsO2-
+H2AsO3- = AsO2- + H2O
+        -llnl_gamma 4
+        log_k 0.0111
+	-delta_H 0 # Not possible to calculate enthalpy of reaction AsO2-
 #	Enthalpy of formation:	-0 kcal/mol
-        -analytic -2.1509e+001   -1.7680e-002   -1.9261e+001    1.0841e+001   -2.9404e-001
+        -analytic -2.1509e+1 -1.768e-2 -1.9261e+1 1.0841e+1 -2.9404e-1
 #       -Range:  0-300
 
-1.0000 H2AsO3-  =  AsO2OH-- +1.0000 H+
-        -llnl_gamma           4.0    
-        log_k           -11.0171
-	-delta_H	25.514	kJ/mol	# Calculated enthalpy of reaction	AsO2OH-2
+H2AsO3- = AsO2OH-2 + H+
+        -llnl_gamma 4
+        log_k -11.0171
+	-delta_H 25.514 kJ/mol # Calculated enthalpy of reaction AsO2OH-2
 #	Enthalpy of formation:	-164.742 kcal/mol
-        -analytic 1.4309e+002 1.8620e-002 -6.8596e+003 -5.5222e+001 -1.0708e+002
+        -analytic 1.4309e+2 1.862e-2 -6.8596e+3 -5.5222e+1 -1.0708e+2
 #       -Range:  0-300
 
-1.0000 H2AsO4- + 1.0000 F-  =  AsO3F-- +1.0000 H2O
-        -llnl_gamma           4.0    
-        log_k           +40.2451
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	AsO3F-2
+H2AsO4- + F- = AsO3F-2 + H2O
+        -llnl_gamma 4
+        log_k 40.2451
+	-delta_H 0 # Not possible to calculate enthalpy of reaction AsO3F-2
 #	Enthalpy of formation:	-0 kcal/mol
- 
-1.0000 H2AsO4-  =  AsO4--- +2.0000 H+
-        -llnl_gamma           4.0    
-        log_k           -18.3604
-	-delta_H	21.4198	kJ/mol	# Calculated enthalpy of reaction	AsO4-3
+
+H2AsO4- = AsO4-3 + 2 H+
+        -llnl_gamma 4
+        log_k -18.3604
+	-delta_H 21.4198 kJ/mol # Calculated enthalpy of reaction AsO4-3
 #	Enthalpy of formation:	-888.14 kJ/mol
-        -analytic -2.4979e+001 -1.2761e-002 2.8369e+003 3.4878e+000 -6.8736e+005
+        -analytic -2.4979e+1 -1.2761e-2 2.8369e+3 3.4878e+0 -6.8736e+5
 #       -Range:  0-300
 
-2.0000 HAcetate + 1.0000 Au+  =  Au(Acetate)2- +2.0000 H+
-        -llnl_gamma           4.0    
-        log_k           -9.0013
-	-delta_H	-8.91192	kJ/mol	# Calculated enthalpy of reaction	Au(Acetate)2-
+2 HAcetate + Au+ = Au(Acetate)2- + 2 H+
+        -llnl_gamma 4
+        log_k -9.0013
+	-delta_H -8.91192 kJ/mol # Calculated enthalpy of reaction Au(Acetate)2-
 #	Enthalpy of formation:	-186.75 kcal/mol
-        -analytic -2.2338e+002 -4.6312e-002 7.0942e+003 8.2606e+001 1.1076e+002
+        -analytic -2.2338e+2 -4.6312e-2 7.0942e+3 8.2606e+1 1.1076e+2
 #       -Range:  0-300
 
-1.0000 Au+ + 1.0000 HAcetate  =  AuAcetate +1.0000 H+
-        -llnl_gamma           3.0    
-        log_k           -4.3174
-	-delta_H	0.87864	kJ/mol	# Calculated enthalpy of reaction	AuAcetate
+Au+ + HAcetate = AuAcetate + H+
+        -llnl_gamma 3
+        log_k -4.3174
+	-delta_H 0.87864 kJ/mol # Calculated enthalpy of reaction AuAcetate
 #	Enthalpy of formation:	-68.31 kcal/mol
-        -analytic -1.1812e+000 -4.1120e-003 -1.4752e+003 4.5665e-001 1.7019e+005
+        -analytic -1.1812e+0 -4.112e-3 -1.4752e+3 4.5665e-1 1.7019e+5
 #       -Range:  0-300
 
-2.0000 B(OH)3  =  B2O(OH)5- +1.0000 H+
-        -llnl_gamma           4.0    
-        log_k           -18.6851
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	B2O(OH)5-
+2 B(OH)3 = B2O(OH)5- + H+
+        -llnl_gamma 4
+        log_k -18.6851
+	-delta_H 0 # Not possible to calculate enthalpy of reaction B2O(OH)5-
 #	Enthalpy of formation:	-0 kcal/mol
- 
-2.0000 F- + 1.0000 H+ + 1.0000 B(OH)3  =  BF2(OH)2- +1.0000 H2O
-        -llnl_gamma           4.0    
-        log_k           +6.6174
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	BF2(OH)2-
+
+2 F- + H+ + B(OH)3 = BF2(OH)2- + H2O
+        -llnl_gamma 4
+        log_k 6.6174
+	-delta_H 0 # Not possible to calculate enthalpy of reaction BF2(OH)2-
 #	Enthalpy of formation:	-0 kcal/mol
- 
-3.0000 F- + 2.0000 H+ + 1.0000 B(OH)3  =  BF3OH- +2.0000 H2O
-        -llnl_gamma           4.0    
-        log_k           +13.1908
-	-delta_H	-178.577	kJ/mol	# Calculated enthalpy of reaction	BF3OH-
+
+3 F- + 2 H+ + B(OH)3 = BF3OH- + 2 H2O
+        -llnl_gamma 4
+        log_k 13.1908
+	-delta_H -178.577 kJ/mol # Calculated enthalpy of reaction BF3OH-
 #	Enthalpy of formation:	-403.317 kcal/mol
-        -analytic 3.3411e+002 -3.7303e-002 -8.6507e+003 -1.1345e+002 -1.3508e+002
+        -analytic 3.3411e+2 -3.7303e-2 -8.6507e+3 -1.1345e+2 -1.3508e+2
 #       -Range:  0-300
 
-4.0000 F- + 3.0000 H+ + 1.0000 B(OH)3  =  BF4- +3.0000 H2O
-        -llnl_gamma           4.0    
-        log_k           +18.0049
-	-delta_H	-16.4473	kJ/mol	# Calculated enthalpy of reaction	BF4-
+4 F- + 3 H+ + B(OH)3 = BF4- + 3 H2O
+        -llnl_gamma 4
+        log_k 18.0049
+	-delta_H -16.4473 kJ/mol # Calculated enthalpy of reaction BF4-
 #	Enthalpy of formation:	-376.4 kcal/mol
-        -analytic 2.5491e+002 1.0443e-001 -3.3332e+003 -1.0378e+002 -5.2087e+001
+        -analytic 2.5491e+2 1.0443e-1 -3.3332e+3 -1.0378e+2 -5.2087e+1
 #       -Range:  0-300
 
-1.0000 B(OH)3  =  BO2- +1.0000 H+ +1.0000 H2O
-        -llnl_gamma           4.0    
-        log_k           -9.2449
-	-delta_H	16.3302	kJ/mol	# Calculated enthalpy of reaction	BO2-
+B(OH)3 = BO2- + H+ + H2O
+        -llnl_gamma 4
+        log_k -9.2449
+	-delta_H 16.3302 kJ/mol # Calculated enthalpy of reaction BO2-
 #	Enthalpy of formation:	-184.6 kcal/mol
-        -analytic -1.0500e+002 -3.3447e-002 1.4706e+003 4.0724e+001 2.2978e+001
+        -analytic -1.05e+2 -3.3447e-2 1.4706e+3 4.0724e+1 2.2978e+1
 #       -Range:  0-300
 
-2.0000 HAcetate + 1.0000 Ba++  =  Ba(Acetate)2 +2.0000 H+
-        -llnl_gamma           3.0    
-        log_k           -8.0118
-	-delta_H	11.255	kJ/mol	# Calculated enthalpy of reaction	Ba(Acetate)2
+2 HAcetate + Ba+2 = Ba(Acetate)2 + 2 H+
+        -llnl_gamma 3
+        log_k -8.0118
+	-delta_H 11.255 kJ/mol # Calculated enthalpy of reaction Ba(Acetate)2
 #	Enthalpy of formation:	-358.01 kcal/mol
-        -analytic -1.4566e+001 3.1394e-004 -3.9564e+003 5.1906e+000 6.1407e+005
+        -analytic -1.4566e+1 3.1394e-4 -3.9564e+3 5.1906e+0 6.1407e+5
 #       -Range:  0-300
 
-1.0000 O_phthalate-2 + 1.0000 Ba++  =  Ba(O_phthalate)
-        -llnl_gamma           3.0    
-        log_k           +2.3300
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Ba(O_phthalate)
+O_phthalate-2 + Ba+2 = Ba(O_phthalate)
+        -llnl_gamma 3
+        log_k 2.33
+	-delta_H 0 # Not possible to calculate enthalpy of reaction Ba(O_phthalate)
 #	Enthalpy of formation:	-0 kcal/mol
- 
-1.0000 H2O + 1.0000 Ba++ + 1.0000 B(OH)3  =  BaB(OH)4+ +1.0000 H+
-        -llnl_gamma           4.0    
-        log_k           -7.8012
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	BaB(OH)4+
+
+H2O + Ba+2 + B(OH)3 = BaB(OH)4+ + H+
+        -llnl_gamma 4
+        log_k -7.8012
+	-delta_H 0 # Not possible to calculate enthalpy of reaction BaB(OH)4+
 #	Enthalpy of formation:	-0 kcal/mol
- 
-1.0000 Ba++ + 1.0000 HAcetate  =  BaAcetate+ +1.0000 H+
-        -llnl_gamma           4.0    
-        log_k           -3.7677
-	-delta_H	7.322	kJ/mol	# Calculated enthalpy of reaction	BaAcetate+
+
+Ba+2 + HAcetate = BaAcetate+ + H+
+        -llnl_gamma 4
+        log_k -3.7677
+	-delta_H 7.322 kJ/mol # Calculated enthalpy of reaction BaAcetate+
 #	Enthalpy of formation:	-242.85 kcal/mol
-        -analytic -1.5623e+001 2.9282e-003 -3.9534e+002 4.3959e+000 1.2829e+005
+        -analytic -1.5623e+1 2.9282e-3 -3.9534e+2 4.3959e+0 1.2829e+5
 #       -Range:  0-300
 
-1.0000 HCO3- + 1.0000 Ba++  =  BaCO3 +1.0000 H+
-        -llnl_gamma           3.0    
-        log_k           -7.6834
-	-delta_H	31.5808	kJ/mol	# Calculated enthalpy of reaction	BaCO3
+HCO3- + Ba+2 = BaCO3 + H+
+        -llnl_gamma 3
+        log_k -7.6834
+	-delta_H 31.5808 kJ/mol # Calculated enthalpy of reaction BaCO3
 #	Enthalpy of formation:	-285.85 kcal/mol
-        -analytic 2.1878e+002 5.2368e-002 -8.2472e+003 -8.6644e+001 -1.2875e+002
+        -analytic 2.1878e+2 5.2368e-2 -8.2472e+3 -8.6644e+1 -1.2875e+2
 #       -Range:  0-300
 
-1.0000 Cl- + 1.0000 Ba++  =  BaCl+
-        -llnl_gamma           4.0    
-        log_k           -0.4977
-	-delta_H	11.142	kJ/mol	# Calculated enthalpy of reaction	BaCl+
+Cl- + Ba+2 = BaCl+
+        -llnl_gamma 4
+        log_k -0.4977
+	-delta_H 11.142 kJ/mol # Calculated enthalpy of reaction BaCl+
 #	Enthalpy of formation:	-165.77 kcal/mol
-        -analytic 1.1016e+002 4.2325e-002 -2.8039e+003 -4.6010e+001 -4.3785e+001
+        -analytic 1.1016e+2 4.2325e-2 -2.8039e+3 -4.601e+1 -4.3785e+1
 #       -Range:  0-300
 
-1.0000 F- + 1.0000 Ba++  =  BaF+
-        -llnl_gamma           4.0    
-        log_k           -0.1833
-	-delta_H	8.95376	kJ/mol	# Calculated enthalpy of reaction	BaF+
+F- + Ba+2 = BaF+
+        -llnl_gamma 4
+        log_k -0.1833
+	-delta_H 8.95376 kJ/mol # Calculated enthalpy of reaction BaF+
 #	Enthalpy of formation:	-206.51 kcal/mol
-        -analytic 1.0349e+002 4.0336e-002 -2.5195e+003 -4.3334e+001 -3.9346e+001
+        -analytic 1.0349e+2 4.0336e-2 -2.5195e+3 -4.3334e+1 -3.9346e+1
 #       -Range:  0-300
 
-1.0000 NO3- + 1.0000 Ba++  =  BaNO3+
-        -llnl_gamma           4.0    
-        log_k           +0.9000
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	BaNO3+
+NO3- + Ba+2 = BaNO3+
+        -llnl_gamma 4
+        log_k 0.9
+	-delta_H 0 # Not possible to calculate enthalpy of reaction BaNO3+
 #	Enthalpy of formation:	-0 kcal/mol
- 
-1.0000 H2O + 1.0000 Ba++  =  BaOH+ +1.0000 H+
-        -llnl_gamma           4.0    
-        log_k           -13.47
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	BaOH+
+
+H2O + Ba+2 = BaOH+ + H+
+        -llnl_gamma 4
+        log_k -13.47
+	-delta_H 0 # Not possible to calculate enthalpy of reaction BaOH+
 #	Enthalpy of formation:	-0 kcal/mol
- 
-2.0000 HAcetate + 1.0000 Be++  =  Be(Acetate)2 +2.0000 H+
-        -llnl_gamma           3.0    
-        log_k           -6.8023
-	-delta_H	-52.4255	kJ/mol	# Calculated enthalpy of reaction	Be(Acetate)2
+
+2 HAcetate + Be+2 = Be(Acetate)2 + 2 H+
+        -llnl_gamma 3
+        log_k -6.8023
+	-delta_H -52.4255 kJ/mol # Calculated enthalpy of reaction Be(Acetate)2
 #	Enthalpy of formation:	-336.23 kcal/mol
-        -analytic -3.5242e+001 5.1285e-003 -4.8914e+002 8.2862e+000 7.1774e+005
+        -analytic -3.5242e+1 5.1285e-3 -4.8914e+2 8.2862e+0 7.1774e+5
 #       -Range:  0-300
 
-1.0000 Be++ + 1.0000 HAcetate  =  BeAcetate+ +1.0000 H+
-        -llnl_gamma           4.0    
-        log_k           -3.1079
-	-delta_H	-22.761	kJ/mol	# Calculated enthalpy of reaction	BeAcetate+
+Be+2 + HAcetate = BeAcetate+ + H+
+        -llnl_gamma 4
+        log_k -3.1079
+	-delta_H -22.761 kJ/mol # Calculated enthalpy of reaction BeAcetate+
 #	Enthalpy of formation:	-213.04 kcal/mol
-        -analytic -1.9418e+001 5.2172e-004 -8.5071e+001 5.2755e+000 3.0215e+005
+        -analytic -1.9418e+1 5.2172e-4 -8.5071e+1 5.2755e+0 3.0215e+5
 #       -Range:  0-300
 
-2.0000 H2O + 1.0000 Be++  =  BeO2-- +4.0000 H+
-        -llnl_gamma           4.0    
-        log_k           -32.161
-	-delta_H	163.737	kJ/mol	# Calculated enthalpy of reaction	BeO2-2
+2 H2O + Be+2 = BeO2-2 + 4 H+
+        -llnl_gamma 4
+        log_k -32.161
+	-delta_H 163.737 kJ/mol # Calculated enthalpy of reaction BeO2-2
 #	Enthalpy of formation:	-189 kcal/mol
-        -analytic 7.0860e+000 -3.8474e-002 -1.1400e+004 4.2138e+000 -1.7789e+002
+        -analytic 7.086e+0 -3.8474e-2 -1.14e+4 4.2138e+0 -1.7789e+2
 #       -Range:  0-300
 
-2.0000 H+ + 2.0000 Br- + 0.5000 O2  =  Br2 +1.0000 H2O
-        -llnl_gamma           3.0    
-        log_k           +5.6834
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Br2
+2 H+ + 2 Br- + 0.5 O2 = Br2 + H2O
+        -llnl_gamma 3
+        log_k 5.6834
+	-delta_H 0 # Not possible to calculate enthalpy of reaction Br2
 #	Enthalpy of formation:	-0 kcal/mol
- 
-1.0000 HCO3- + 1.0000 H+  =  CO2 +1.0000 H2O
+
+HCO3- + H+ = CO2 + H2O
         -CO2_llnl_gamma
-        log_k           +6.3447
-	-delta_H	-9.7027	kJ/mol	# Calculated enthalpy of reaction	CO2
+        log_k 6.3447
+	-delta_H -9.7027 kJ/mol # Calculated enthalpy of reaction CO2
 #	Enthalpy of formation:	-98.9 kcal/mol
-        -analytic -1.0534e+001 2.1746e-002 2.5216e+003 7.9125e-001 3.9351e+001
+        -analytic -1.0534e+1 2.1746e-2 2.5216e+3 7.9125e-1 3.9351e+1
 #       -Range:  0-300
 
-1.0000 HCO3-  =  CO3-- +1.0000 H+
-        -llnl_gamma           4.5    
-        log_k           -10.3288
-	-delta_H	14.6984	kJ/mol	# Calculated enthalpy of reaction	CO3-2
+HCO3- = CO3-2 + H+
+        -llnl_gamma 4.5
+        log_k -10.3288
+	-delta_H 14.6984 kJ/mol # Calculated enthalpy of reaction CO3-2
 #	Enthalpy of formation:	-161.385 kcal/mol
-        -analytic -6.9958e+001 -3.3526e-002 -7.0846e+001 2.8224e+001 -1.0849e+000
+        -analytic -6.9958e+1 -3.3526e-2 -7.0846e+1 2.8224e+1 -1.0849e+0
 #       -Range:  0-300
 
-2.0000 HAcetate + 1.0000 Ca++  =  Ca(Acetate)2 +2.0000 H+
-        -llnl_gamma           3.0    
-        log_k           -7.3814
-	-delta_H	-2.7196	kJ/mol	# Calculated enthalpy of reaction	Ca(Acetate)2
+2 HAcetate + Ca+2 = Ca(Acetate)2 + 2 H+
+        -llnl_gamma 3
+        log_k -7.3814
+	-delta_H -2.7196 kJ/mol # Calculated enthalpy of reaction Ca(Acetate)2
 #	Enthalpy of formation:	-362.65 kcal/mol
-        -analytic -1.0320e+001 4.0012e-003 -3.6281e+003 2.4421e+000 7.0175e+005
+        -analytic -1.032e+1 4.0012e-3 -3.6281e+3 2.4421e+0 7.0175e+5
 #       -Range:  0-300
 
-1.0000 O_phthalate-2 + 1.0000 Ca++  =  Ca(O_phthalate)
-        -llnl_gamma           3.0    
-        log_k           +2.4200
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Ca(O_phthalate)
+O_phthalate-2 + Ca+2 = Ca(O_phthalate)
+        -llnl_gamma 3
+        log_k 2.42
+	-delta_H 0 # Not possible to calculate enthalpy of reaction Ca(O_phthalate)
 #	Enthalpy of formation:	-0 kcal/mol
- 
-1.0000 H2O + 1.0000 Ca++ + 1.0000 B(OH)3  =  CaB(OH)4+ +1.0000 H+
-        -llnl_gamma           4.0    
-        log_k           -7.4222
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	CaB(OH)4+
+
+H2O + Ca+2 + B(OH)3 = CaB(OH)4+ + H+
+        -llnl_gamma 4
+        log_k -7.4222
+	-delta_H 0 # Not possible to calculate enthalpy of reaction CaB(OH)4+
 #	Enthalpy of formation:	-0 kcal/mol
- 
-1.0000 Ca++ + 1.0000 HAcetate  =  CaAcetate+ +1.0000 H+
-        -llnl_gamma           4.0    
-        log_k           -3.8263
-	-delta_H	1.17152	kJ/mol	# Calculated enthalpy of reaction	CaAcetate+
+
+Ca+2 + HAcetate = CaAcetate+ + H+
+        -llnl_gamma 4
+        log_k -3.8263
+	-delta_H 1.17152 kJ/mol # Calculated enthalpy of reaction CaAcetate+
 #	Enthalpy of formation:	-245.62 kcal/mol
-        -analytic -8.8826e+000 3.1672e-003 -1.0764e+003 2.0526e+000 2.3599e+005
+        -analytic -8.8826e+0 3.1672e-3 -1.0764e+3 2.0526e+0 2.3599e+5
 #       -Range:  0-300
 
-1.0000 HCO3- + 1.0000 Ca++  =  CaCO3 +1.0000 H+
-        -llnl_gamma           3.0    
-        log_k           -7.0017
-	-delta_H	30.5767	kJ/mol	# Calculated enthalpy of reaction	CaCO3
+HCO3- + Ca+2 = CaCO3 + H+
+        -llnl_gamma 3
+        log_k -7.0017
+	-delta_H 30.5767 kJ/mol # Calculated enthalpy of reaction CaCO3
 #	Enthalpy of formation:	-287.39 kcal/mol
-        -analytic 2.3045e+002 5.5350e-002 -8.5056e+003 -9.1096e+001 -1.3279e+002
+        -analytic 2.3045e+2 5.535e-2 -8.5056e+3 -9.1096e+1 -1.3279e+2
 #       -Range:  0-300
 
-1.0000 Cl- + 1.0000 Ca++  =  CaCl+
-        -llnl_gamma           4.0    
-        log_k           -0.6956
-	-delta_H	2.02087	kJ/mol	# Calculated enthalpy of reaction	CaCl+
+Cl- + Ca+2 = CaCl+
+        -llnl_gamma 4
+        log_k -0.6956
+	-delta_H 2.02087 kJ/mol # Calculated enthalpy of reaction CaCl+
 #	Enthalpy of formation:	-169.25 kcal/mol
-        -analytic 8.1498e+001 3.8387e-002 -1.3763e+003 -3.5968e+001 -2.1501e+001
+        -analytic 8.1498e+1 3.8387e-2 -1.3763e+3 -3.5968e+1 -2.1501e+1
 #       -Range:  0-300
 
-2.0000 Cl- + 1.0000 Ca++  =  CaCl2
-        -llnl_gamma           3.0    
-        log_k           -0.6436
-	-delta_H	-5.8325	kJ/mol	# Calculated enthalpy of reaction	CaCl2
+2 Cl- + Ca+2 = CaCl2
+        -llnl_gamma 3
+        log_k -0.6436
+	-delta_H -5.8325 kJ/mol # Calculated enthalpy of reaction CaCl2
 #	Enthalpy of formation:	-211.06 kcal/mol
-        -analytic 1.8178e+002 7.6910e-002 -3.1088e+003 -7.8760e+001 -4.8563e+001
+        -analytic 1.8178e+2 7.691e-2 -3.1088e+3 -7.876e+1 -4.8563e+1
 #       -Range:  0-300
 
-1.0000 F- + 1.0000 Ca++  =  CaF+
-        -llnl_gamma           4.0    
-        log_k           +0.6817
-	-delta_H	5.6484	kJ/mol	# Calculated enthalpy of reaction	CaF+
+F- + Ca+2 = CaF+
+        -llnl_gamma 4
+        log_k 0.6817
+	-delta_H 5.6484 kJ/mol # Calculated enthalpy of reaction CaF+
 #	Enthalpy of formation:	-208.6 kcal/mol
-        -analytic 7.8058e+001 3.8276e-002 -1.3289e+003 -3.4071e+001 -2.0759e+001
+        -analytic 7.8058e+1 3.8276e-2 -1.3289e+3 -3.4071e+1 -2.0759e+1
 #       -Range:  0-300
 
-1.0000 HPO4-- + 1.0000 H+ + 1.0000 Ca++  =  CaH2PO4+
-        -llnl_gamma           4.0    
-        log_k           +1.4000
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	CaH2PO4+
+HPO4-2 + H+ + Ca+2 = CaH2PO4+
+        -llnl_gamma 4
+        log_k 1.4
+	-delta_H 0 # Not possible to calculate enthalpy of reaction CaH2PO4+
 #	Enthalpy of formation:	-0 kcal/mol
- 
-1.0000 HCO3- + 1.0000 Ca++  =  CaHCO3+
-        -llnl_gamma           4.0    
-        log_k           +1.0467
-	-delta_H	1.45603	kJ/mol	# Calculated enthalpy of reaction	CaHCO3+
+
+HCO3- + Ca+2 = CaHCO3+
+        -llnl_gamma 4
+        log_k 1.0467
+	-delta_H 1.45603 kJ/mol # Calculated enthalpy of reaction CaHCO3+
 #	Enthalpy of formation:	-294.35 kcal/mol
-        -analytic 5.5985e+001 3.4639e-002 -3.6972e+002 -2.5864e+001 -5.7859e+000
+        -analytic 5.5985e+1 3.4639e-2 -3.6972e+2 -2.5864e+1 -5.7859e+0
 #       -Range:  0-300
 
-1.0000 HPO4-- + 1.0000 Ca++  =  CaHPO4
-        -llnl_gamma           3.0    
-        log_k           +2.7400
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	CaHPO4
+HPO4-2 + Ca+2 = CaHPO4
+        -llnl_gamma 3
+        log_k 2.74
+	-delta_H 0 # Not possible to calculate enthalpy of reaction CaHPO4
 #	Enthalpy of formation:	-0 kcal/mol
- 
-1.0000 NO3- + 1.0000 Ca++  =  CaNO3+
-        -llnl_gamma           4.0    
-        log_k           +0.7000
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	CaNO3+
+
+NO3- + Ca+2 = CaNO3+
+        -llnl_gamma 4
+        log_k 0.7
+	-delta_H 0 # Not possible to calculate enthalpy of reaction CaNO3+
 #	Enthalpy of formation:	-0 kcal/mol
- 
-1.0000 H2O + 1.0000 Ca++  =  CaOH+ +1.0000 H+
-        -llnl_gamma           4.0    
-        log_k           -12.85
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	CaOH+
+
+H2O + Ca+2 = CaOH+ + H+
+        -llnl_gamma 4
+        log_k -12.85
+	-delta_H 0 # Not possible to calculate enthalpy of reaction CaOH+
 #	Enthalpy of formation:	-0 kcal/mol
- 
-2.0000 HPO4-- + 1.0000 Ca++  =  CaP2O7-- +1.0000 H2O
-        -llnl_gamma           4.0    
-        log_k           +3.0537
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	CaP2O7-2
+
+2 HPO4-2 + Ca+2 = CaP2O7-2 + H2O
+        -llnl_gamma 4
+        log_k 3.0537
+	-delta_H 0 # Not possible to calculate enthalpy of reaction CaP2O7-2
 #	Enthalpy of formation:	-0 kcal/mol
- 
-1.0000 HPO4-- + 1.0000 Ca++  =  CaPO4- +1.0000 H+
-        -llnl_gamma           4.0    
-        log_k           -5.8618
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	CaPO4-
+
+HPO4-2 + Ca+2 = CaPO4- + H+
+        -llnl_gamma 4
+        log_k -5.8618
+	-delta_H 0 # Not possible to calculate enthalpy of reaction CaPO4-
 #	Enthalpy of formation:	-0 kcal/mol
- 
-1.0000 SO4-- + 1.0000 Ca++  =  CaSO4
-        -llnl_gamma           3.0    
-        log_k           +2.1111
-	-delta_H	5.4392	kJ/mol	# Calculated enthalpy of reaction	CaSO4
+
+SO4-2 + Ca+2 = CaSO4
+        -llnl_gamma 3
+        log_k 2.1111
+	-delta_H 5.4392 kJ/mol # Calculated enthalpy of reaction CaSO4
 #	Enthalpy of formation:	-345.9 kcal/mol
-        -analytic 2.8618e+002 8.4084e-002 -7.6880e+003 -1.1449e+002 -1.2005e+002
+        -analytic 2.8618e+2 8.4084e-2 -7.688e+3 -1.1449e+2 -1.2005e+2
 #       -Range:  0-300
 
-2.0000 HAcetate + 1.0000 Cd++  =  Cd(Acetate)2 +2.0000 H+
-        -llnl_gamma           3.0    
-        log_k           -6.3625
-	-delta_H	-17.4891	kJ/mol	# Calculated enthalpy of reaction	Cd(Acetate)2
+2 HAcetate + Cd+2 = Cd(Acetate)2 + 2 H+
+        -llnl_gamma 3
+        log_k -6.3625
+	-delta_H -17.4891 kJ/mol # Calculated enthalpy of reaction Cd(Acetate)2
 #	Enthalpy of formation:	-254.52 kcal/mol
-        -analytic -1.9344e+001 2.5894e-003 -3.2847e+003 5.8489e+000 7.8041e+005
+        -analytic -1.9344e+1 2.5894e-3 -3.2847e+3 5.8489e+0 7.8041e+5
 #       -Range:  0-300
 
-3.0000 HAcetate + 1.0000 Cd++  =  Cd(Acetate)3- +3.0000 H+
-        -llnl_gamma           4.0    
-        log_k           -10.8558
-	-delta_H	-40.0409	kJ/mol	# Calculated enthalpy of reaction	Cd(Acetate)3-
+3 HAcetate + Cd+2 = Cd(Acetate)3- + 3 H+
+        -llnl_gamma 4
+        log_k -10.8558
+	-delta_H -40.0409 kJ/mol # Calculated enthalpy of reaction Cd(Acetate)3-
 #	Enthalpy of formation:	-376.01 kcal/mol
-        -analytic 4.8290e+001 -3.4317e-003 -1.5122e+004 -1.3203e+001 2.2479e+006
+        -analytic 4.829e+1 -3.4317e-3 -1.5122e+4 -1.3203e+1 2.2479e+6
 #       -Range:  0-300
 
-4.0000 HAcetate + 1.0000 Cd++  =  Cd(Acetate)4-- +4.0000 H+
-        -llnl_gamma           4.0    
-        log_k           -16.9163
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Cd(Acetate)4-2
+4 HAcetate + Cd+2 = Cd(Acetate)4-2 + 4 H+
+        -llnl_gamma 4
+        log_k -16.9163
+	-delta_H 0 # Not possible to calculate enthalpy of reaction Cd(Acetate)4-2
 #	Enthalpy of formation:	-0 kcal/mol
- 
- 2.0000 Cyanide- + 1.0000 Cd++  =  Cd(Cyanide)2
-         -llnl_gamma           3.0    
-         log_k           +10.3551
- 	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Cd(Cyanide)2
- #	Enthalpy of formation:	-0 kcal/mol
-  
- 3.0000 Cyanide- + 1.0000 Cd++  =  Cd(Cyanide)3-
-         -llnl_gamma           4.0    
-         log_k           +14.8191
- 	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Cd(Cyanide)3-
- #	Enthalpy of formation:	-0 kcal/mol
-  
- 4.0000 Cyanide- + 1.0000 Cd++  =  Cd(Cyanide)4--
-         -llnl_gamma           4.0    
-         log_k           +18.2670
- 	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Cd(Cyanide)4-2
- #	Enthalpy of formation:	-0 kcal/mol
- 
 
-2.0000 HCO3- + 1.0000 Cd++  =  Cd(CO3)2-- +2.0000 H+
-        -llnl_gamma           4.0    
-        log_k           -14.2576
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Cd(CO3)2-2
+ 2 Cyanide- + Cd+2 = Cd(Cyanide)2
+         -llnl_gamma 3
+         log_k 10.3551
+ 	-delta_H 0 # Not possible to calculate enthalpy of reaction Cd(Cyanide)2
+ #	Enthalpy of formation:	-0 kcal/mol
+
+ 3 Cyanide- + Cd+2 = Cd(Cyanide)3-
+         -llnl_gamma 4
+         log_k 14.8191
+ 	-delta_H 0 # Not possible to calculate enthalpy of reaction Cd(Cyanide)3-
+ #	Enthalpy of formation:	-0 kcal/mol
+
+ 4 Cyanide- + Cd+2 = Cd(Cyanide)4-2
+         -llnl_gamma 4
+         log_k 18.267
+ 	-delta_H 0 # Not possible to calculate enthalpy of reaction Cd(Cyanide)4-2
+ #	Enthalpy of formation:	-0 kcal/mol
+
+
+2 HCO3- + Cd+2 = Cd(CO3)2-2 + 2 H+
+        -llnl_gamma 4
+        log_k -14.2576
+	-delta_H 0 # Not possible to calculate enthalpy of reaction Cd(CO3)2-2
 #	Enthalpy of formation:	-0 kcal/mol
- 
-2.0000 N3- + 1.0000 Cd++  =  Cd(N3)2
-        -llnl_gamma           0.0    
-        log_k           +2.4606
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Cd(N3)2
+
+2 N3- + Cd+2 = Cd(N3)2
+        -llnl_gamma 0
+        log_k 2.4606
+	-delta_H 0 # Not possible to calculate enthalpy of reaction Cd(N3)2
 #	Enthalpy of formation:	-0 kcal/mol
- 
-3.0000 N3- + 1.0000 Cd++  =  Cd(N3)3-
-        -llnl_gamma           4.0    
-        log_k           +3.1263
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Cd(N3)3-
+
+3 N3- + Cd+2 = Cd(N3)3-
+        -llnl_gamma 4
+        log_k 3.1263
+	-delta_H 0 # Not possible to calculate enthalpy of reaction Cd(N3)3-
 #	Enthalpy of formation:	-0 kcal/mol
- 
-4.0000 N3- + 1.0000 Cd++  =  Cd(N3)4--
-        -llnl_gamma           4.0    
-        log_k           +3.4942
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Cd(N3)4-2
+
+4 N3- + Cd+2 = Cd(N3)4-2
+        -llnl_gamma 4
+        log_k 3.4942
+	-delta_H 0 # Not possible to calculate enthalpy of reaction Cd(N3)4-2
 #	Enthalpy of formation:	-0 kcal/mol
- 
-1.0000 NH3 + 1.0000 Cd++  =  Cd(NH3)++
-        -llnl_gamma           4.5    
-        log_k           +2.5295
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Cd(NH3)+2
+
+NH3 + Cd+2 = Cd(NH3)+2
+        -llnl_gamma 4.5
+        log_k 2.5295
+	-delta_H 0 # Not possible to calculate enthalpy of reaction Cd(NH3)+2
 #	Enthalpy of formation:	-0 kcal/mol
- 
-2.0000 NH3 + 1.0000 Cd++  =  Cd(NH3)2++
-        -llnl_gamma           4.5    
-        log_k           +4.8760
-	-delta_H	-27.6533	kJ/mol	# Calculated enthalpy of reaction	Cd(NH3)2+2
+
+2 NH3 + Cd+2 = Cd(NH3)2+2
+        -llnl_gamma 4.5
+        log_k 4.876
+	-delta_H -27.6533 kJ/mol # Calculated enthalpy of reaction Cd(NH3)2+2
 #	Enthalpy of formation:	-266.225 kJ/mol
-        -analytic 1.0738e+002 1.6071e-003 -3.2536e+003 -3.7202e+001 -5.0801e+001
+        -analytic 1.0738e+2 1.6071e-3 -3.2536e+3 -3.7202e+1 -5.0801e+1
 #       -Range:  0-300
 
-4.0000 NH3 + 1.0000 Cd++  =  Cd(NH3)4++
-        -llnl_gamma           4.5    
-        log_k           +7.2914
-	-delta_H	-49.0684	kJ/mol	# Calculated enthalpy of reaction	Cd(NH3)4+2
+4 NH3 + Cd+2 = Cd(NH3)4+2
+        -llnl_gamma 4.5
+        log_k 7.2914
+	-delta_H -49.0684 kJ/mol # Calculated enthalpy of reaction Cd(NH3)4+2
 #	Enthalpy of formation:	-450.314 kJ/mol
-        -analytic 1.5670e+002 -9.4949e-003 -5.0986e+003 -5.2316e+001 -7.9603e+001
+        -analytic 1.567e+2 -9.4949e-3 -5.0986e+3 -5.2316e+1 -7.9603e+1
 #       -Range:  0-300
 
-2.0000 H2O + 1.0000 Cd++  =  Cd(OH)2 +2.0000 H+
-        -llnl_gamma           3.0    
-        log_k           -20.3402
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Cd(OH)2
+2 H2O + Cd+2 = Cd(OH)2 + 2 H+
+        -llnl_gamma 3
+        log_k -20.3402
+	-delta_H 0 # Not possible to calculate enthalpy of reaction Cd(OH)2
 #	Enthalpy of formation:	-0 kcal/mol
- 
-3.0000 H2O + 1.0000 Cd++  =  Cd(OH)3- +3.0000 H+
-        -llnl_gamma           4.0    
-        log_k           -33.2852
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Cd(OH)3-
+
+3 H2O + Cd+2 = Cd(OH)3- + 3 H+
+        -llnl_gamma 4
+        log_k -33.2852
+	-delta_H 0 # Not possible to calculate enthalpy of reaction Cd(OH)3-
 #	Enthalpy of formation:	-0 kcal/mol
- 
-4.0000 H2O + 1.0000 Cd++  =  Cd(OH)4-- +4.0000 H+
-        -llnl_gamma           4.0    
-        log_k           -47.3303
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Cd(OH)4-2
+
+4 H2O + Cd+2 = Cd(OH)4-2 + 4 H+
+        -llnl_gamma 4
+        log_k -47.3303
+	-delta_H 0 # Not possible to calculate enthalpy of reaction Cd(OH)4-2
 #	Enthalpy of formation:	-0 kcal/mol
- 
-1.0000 H2O + 1.0000 Cl- + 1.0000 Cd++  =  Cd(OH)Cl +1.0000 H+
-        -llnl_gamma           3.0    
-        log_k           -7.4328
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Cd(OH)Cl
+
+H2O + Cl- + Cd+2 = Cd(OH)Cl + H+
+        -llnl_gamma 3
+        log_k -7.4328
+	-delta_H 0 # Not possible to calculate enthalpy of reaction Cd(OH)Cl
 #	Enthalpy of formation:	-0 kcal/mol
- 
-2.0000 Thiocyanate- + 1.0000 Cd++  =  Cd(Thiocyanate)2
-        -llnl_gamma           3.0    
-        log_k           +1.8649
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Cd(Thiocyanate)2
+
+2 Thiocyanate- + Cd+2 = Cd(Thiocyanate)2
+        -llnl_gamma 3
+        log_k 1.8649
+	-delta_H 0 # Not possible to calculate enthalpy of reaction Cd(Thiocyanate)2
 #	Enthalpy of formation:	-0 kcal/mol
- 
-3.0000 Thiocyanate- + 1.0000 Cd++  =  Cd(Thiocyanate)3-
-        -llnl_gamma           4.0    
-        log_k           +1.9000
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Cd(Thiocyanate)3-
+
+3 Thiocyanate- + Cd+2 = Cd(Thiocyanate)3-
+        -llnl_gamma 4
+        log_k 1.9
+	-delta_H 0 # Not possible to calculate enthalpy of reaction Cd(Thiocyanate)3-
 #	Enthalpy of formation:	-0 kcal/mol
- 
-2.0000 Cd++ + 1.0000 H2O  =  Cd2OH+++ +1.0000 H+
-        -llnl_gamma           5.0    
-        log_k           -9.3851
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Cd2OH+3
+
+2 Cd+2 + H2O = Cd2OH+3 + H+
+        -llnl_gamma 5
+        log_k -9.3851
+	-delta_H 0 # Not possible to calculate enthalpy of reaction Cd2OH+3
 #	Enthalpy of formation:	-0 kcal/mol
- 
-4.0000 H2O + 4.0000 Cd++  =  Cd4(OH)4++++ +4.0000 H+
-        -llnl_gamma           5.5    
-        log_k           -362.1263
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Cd4(OH)4+4
+
+4 H2O + 4 Cd+2 = Cd4(OH)4+4 + 4 H+
+        -llnl_gamma 5.5
+        log_k -362.1263
+	-delta_H 0 # Not possible to calculate enthalpy of reaction Cd4(OH)4+4
 #	Enthalpy of formation:	-0 kcal/mol
- 
-1.0000 Cd++ + 1.0000 Br-  =  CdBr+
-        -llnl_gamma           4.0    
-        log_k           +2.1424
-	-delta_H	-3.35588	kJ/mol	# Calculated enthalpy of reaction	CdBr+
+
+Cd+2 + Br- = CdBr+
+        -llnl_gamma 4
+        log_k 2.1424
+	-delta_H -3.35588 kJ/mol # Calculated enthalpy of reaction CdBr+
 #	Enthalpy of formation:	-200.757 kJ/mol
-        -analytic 1.4922e+002 5.0059e-002 -3.3035e+003 -6.0984e+001 -5.1593e+001
+        -analytic 1.4922e+2 5.0059e-2 -3.3035e+3 -6.0984e+1 -5.1593e+1
 #       -Range:  0-300
 
-2.0000 Br- + 1.0000 Cd++  =  CdBr2
-        -llnl_gamma           3.0    
-        log_k           +2.8614
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	CdBr2
+2 Br- + Cd+2 = CdBr2
+        -llnl_gamma 3
+        log_k 2.8614
+	-delta_H 0 # Not possible to calculate enthalpy of reaction CdBr2
 #	Enthalpy of formation:	-0 kcal/mol
- 
-3.0000 Br- + 1.0000 Cd++  =  CdBr3-
-        -llnl_gamma           4.0    
-        log_k           +3.0968
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	CdBr3-
+
+3 Br- + Cd+2 = CdBr3-
+        -llnl_gamma 4
+        log_k 3.0968
+	-delta_H 0 # Not possible to calculate enthalpy of reaction CdBr3-
 #	Enthalpy of formation:	-0 kcal/mol
- 
-1.0000 Cd++ + 1.0000 HAcetate  =  CdAcetate+ +1.0000 H+
-        -llnl_gamma           4.0    
-        log_k           -2.8294
-	-delta_H	-7.02912	kJ/mol	# Calculated enthalpy of reaction	CdAcetate+
+
+Cd+2 + HAcetate = CdAcetate+ + H+
+        -llnl_gamma 4
+        log_k -2.8294
+	-delta_H -7.02912 kJ/mol # Calculated enthalpy of reaction CdAcetate+
 #	Enthalpy of formation:	-135.92 kcal/mol
-        -analytic -8.8425e+000 1.7178e-003 -1.1758e+003 2.4435e+000 3.0321e+005
+        -analytic -8.8425e+0 1.7178e-3 -1.1758e+3 2.4435e+0 3.0321e+5
 #       -Range:  0-300
 
-1.0000 Cd++ + 1.0000 Cyanide-  =  CdCyanide+
-        -llnl_gamma           4.0    
-        log_k           +5.3129
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	CdCyanide+
+Cd+2 + Cyanide- = CdCyanide+
+        -llnl_gamma 4
+        log_k 5.3129
+	-delta_H 0 # Not possible to calculate enthalpy of reaction CdCyanide+
 #	Enthalpy of formation:	-0 kcal/mol
- 
-1.0000 HCO3- + 1.0000 Cd++  =  CdCO3 +1.0000 H+
-        -llnl_gamma           3.0    
-        log_k           -7.3288
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	CdCO3
+
+HCO3- + Cd+2 = CdCO3 + H+
+        -llnl_gamma 3
+        log_k -7.3288
+	-delta_H 0 # Not possible to calculate enthalpy of reaction CdCO3
 #	Enthalpy of formation:	-0 kcal/mol
- 
-1.0000 Cl- + 1.0000 Cd++  =  CdCl+
-        -llnl_gamma           4.0    
-        log_k           +2.7059
-	-delta_H	2.33843	kJ/mol	# Calculated enthalpy of reaction	CdCl+
+
+Cl- + Cd+2 = CdCl+
+        -llnl_gamma 4
+        log_k 2.7059
+	-delta_H 2.33843 kJ/mol # Calculated enthalpy of reaction CdCl+
 #	Enthalpy of formation:	-240.639 kJ/mol
-2.0000 Cl- + 1.0000 Cd++  =  CdCl2
-        -llnl_gamma           3.0    
-        log_k           +3.3384
-	-delta_H	5.1261	kJ/mol	# Calculated enthalpy of reaction	CdCl2
+2 Cl- + Cd+2 = CdCl2
+        -llnl_gamma 3
+        log_k 3.3384
+	-delta_H 5.1261 kJ/mol # Calculated enthalpy of reaction CdCl2
 #	Enthalpy of formation:	-404.931 kJ/mol
-        -analytic 1.4052e+002 4.9221e-002 -3.2625e+003 -5.6946e+001 -5.5451e+001
+        -analytic 1.4052e+2 4.9221e-2 -3.2625e+3 -5.6946e+1 -5.5451e+1
 #       -Range:  0-200
 
-3.0000 Cl- + 1.0000 Cd++  =  CdCl3-
-        -llnl_gamma           4.0    
-        log_k           +2.7112
-	-delta_H	15.9388	kJ/mol	# Calculated enthalpy of reaction	CdCl3-
+3 Cl- + Cd+2 = CdCl3-
+        -llnl_gamma 4
+        log_k 2.7112
+	-delta_H 15.9388 kJ/mol # Calculated enthalpy of reaction CdCl3-
 #	Enthalpy of formation:	-561.198 kJ/mol
-        -analytic 3.5108e+002 1.0219e-001 -9.9103e+003 -1.3965e+002 -1.5474e+002
+        -analytic 3.5108e+2 1.0219e-1 -9.9103e+3 -1.3965e+2 -1.5474e+2
 #       -Range:  0-300
 
-1.0000 HCO3- + 1.0000 Cd++  =  CdHCO3+
-        -llnl_gamma           4.0    
-        log_k           +1.5000
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	CdHCO3+
+HCO3- + Cd+2 = CdHCO3+
+        -llnl_gamma 4
+        log_k 1.5
+	-delta_H 0 # Not possible to calculate enthalpy of reaction CdHCO3+
 #	Enthalpy of formation:	-0 kcal/mol
- 
-1.0000 I- + 1.0000 Cd++  =  CdI+
-        -llnl_gamma           4.0    
-        log_k           +2.0710
-	-delta_H	-9.02584	kJ/mol	# Calculated enthalpy of reaction	CdI+
+
+I- + Cd+2 = CdI+
+        -llnl_gamma 4
+        log_k 2.071
+	-delta_H -9.02584 kJ/mol # Calculated enthalpy of reaction CdI+
 #	Enthalpy of formation:	-141.826 kJ/mol
-        -analytic 1.5019e+002 5.0320e-002 -3.0810e+003 -6.1738e+001 -4.8120e+001
+        -analytic 1.5019e+2 5.032e-2 -3.081e+3 -6.1738e+1 -4.812e+1
 #       -Range:  0-300
 
-2.0000 I- + 1.0000 Cd++  =  CdI2
-        -llnl_gamma           3.0    
-        log_k           +3.4685
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	CdI2
+2 I- + Cd+2 = CdI2
+        -llnl_gamma 3
+        log_k 3.4685
+	-delta_H 0 # Not possible to calculate enthalpy of reaction CdI2
 #	Enthalpy of formation:	-0 kcal/mol
- 
-3.0000 I- + 1.0000 Cd++  =  CdI3-
-        -llnl_gamma           4.0    
-        log_k           +4.5506
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	CdI3-
+
+3 I- + Cd+2 = CdI3-
+        -llnl_gamma 4
+        log_k 4.5506
+	-delta_H 0 # Not possible to calculate enthalpy of reaction CdI3-
 #	Enthalpy of formation:	-0 kcal/mol
- 
-4.0000 I- + 1.0000 Cd++  =  CdI4--
-        -llnl_gamma           4.0    
-        log_k           +5.3524
-	-delta_H	-38.8566	kJ/mol	# Calculated enthalpy of reaction	CdI4-2
+
+4 I- + Cd+2 = CdI4-2
+        -llnl_gamma 4
+        log_k 5.3524
+	-delta_H -38.8566 kJ/mol # Calculated enthalpy of reaction CdI4-2
 #	Enthalpy of formation:	-342.364 kJ/mol
-        -analytic 4.3154e+002 1.4257e-001 -8.4464e+003 -1.7795e+002 -1.3193e+002
+        -analytic 4.3154e+2 1.4257e-1 -8.4464e+3 -1.7795e+2 -1.3193e+2
 #       -Range:  0-300
 
-1.0000 N3- + 1.0000 Cd++  =  CdN3+
-        -llnl_gamma           4.0    
-        log_k           +1.4970
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	CdN3+
+N3- + Cd+2 = CdN3+
+        -llnl_gamma 4
+        log_k 1.497
+	-delta_H 0 # Not possible to calculate enthalpy of reaction CdN3+
 #	Enthalpy of formation:	-0 kcal/mol
- 
-1.0000 NO2- + 1.0000 Cd++  =  CdNO2+
-        -llnl_gamma           4.0    
-        log_k           +2.3700
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	CdNO2+
+
+NO2- + Cd+2 = CdNO2+
+        -llnl_gamma 4
+        log_k 2.37
+	-delta_H 0 # Not possible to calculate enthalpy of reaction CdNO2+
 #	Enthalpy of formation:	-0 kcal/mol
- 
-1.0000 H2O + 1.0000 Cd++  =  CdOH+ +1.0000 H+
-        -llnl_gamma           4.0    
-        log_k           -10.0751
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	CdOH+
+
+H2O + Cd+2 = CdOH+ + H+
+        -llnl_gamma 4
+        log_k -10.0751
+	-delta_H 0 # Not possible to calculate enthalpy of reaction CdOH+
 #	Enthalpy of formation:	-0 kcal/mol
- 
-2.0000 HPO4-- + 1.0000 Cd++  =  CdP2O7-- +1.0000 H2O
-        -llnl_gamma           4.0    
-        log_k           +4.8094
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	CdP2O7-2
+
+2 HPO4-2 + Cd+2 = CdP2O7-2 + H2O
+        -llnl_gamma 4
+        log_k 4.8094
+	-delta_H 0 # Not possible to calculate enthalpy of reaction CdP2O7-2
 #	Enthalpy of formation:	-0 kcal/mol
- 
-1.0000 Thiocyanate- + 1.0000 Cd++  =  CdThiocyanate+
-        -llnl_gamma           4.0    
-        log_k           +1.3218
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	CdThiocyanate+
+
+Thiocyanate- + Cd+2 = CdThiocyanate+
+        -llnl_gamma 4
+        log_k 1.3218
+	-delta_H 0 # Not possible to calculate enthalpy of reaction CdThiocyanate+
 #	Enthalpy of formation:	-0 kcal/mol
- 
-1.0000 SO4-- + 1.0000 Cd++  =  CdSO4
-        -llnl_gamma           3.0    
-        log_k           +0.0028
-	-delta_H	0.20436	kJ/mol	# Calculated enthalpy of reaction	CdSO4
+
+SO4-2 + Cd+2 = CdSO4
+        -llnl_gamma 3
+        log_k 0.0028
+	-delta_H 0.20436 kJ/mol # Calculated enthalpy of reaction CdSO4
 #	Enthalpy of formation:	-985.295 kJ/mol
-        -analytic -8.9926e+000 -1.9109e-003 2.7454e+002 3.4949e+000 4.6651e+000
+        -analytic -8.9926e+0 -1.9109e-3 2.7454e+2 3.4949e+0 4.6651e+0
 #       -Range:  0-200
 
-1.0000 SeO4-- + 1.0000 Cd++  =  CdSeO4
-        -llnl_gamma           3.0    
-        log_k           +2.2700
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	CdSeO4
+SeO4-2 + Cd+2 = CdSeO4
+        -llnl_gamma 3
+        log_k 2.27
+	-delta_H 0 # Not possible to calculate enthalpy of reaction CdSeO4
 #	Enthalpy of formation:	-0 kcal/mol
- 
-2.0000 HAcetate + 1.0000 Ce+++  =  Ce(Acetate)2+ +2.0000 H+
-        -llnl_gamma           4.0    
-        log_k           -4.8159
-	-delta_H	-22.9702	kJ/mol	# Calculated enthalpy of reaction	Ce(Acetate)2+
+
+2 HAcetate + Ce+3 = Ce(Acetate)2+ + 2 H+
+        -llnl_gamma 4
+        log_k -4.8159
+	-delta_H -22.9702 kJ/mol # Calculated enthalpy of reaction Ce(Acetate)2+
 #	Enthalpy of formation:	-405.09 kcal/mol
-        -analytic -3.4653e+001 2.0716e-004 -6.3400e+002 1.0678e+001 4.8922e+005
+        -analytic -3.4653e+1 2.0716e-4 -6.34e+2 1.0678e+1 4.8922e+5
 #       -Range:  0-300
 
-3.0000 HAcetate + 1.0000 Ce+++  =  Ce(Acetate)3 +3.0000 H+
-        -llnl_gamma           3.0    
-        log_k           -8.151
-	-delta_H	-38.7438	kJ/mol	# Calculated enthalpy of reaction	Ce(Acetate)3
+3 HAcetate + Ce+3 = Ce(Acetate)3 + 3 H+
+        -llnl_gamma 3
+        log_k -8.151
+	-delta_H -38.7438 kJ/mol # Calculated enthalpy of reaction Ce(Acetate)3
 #	Enthalpy of formation:	-524.96 kcal/mol
-        -analytic -2.3361e+001 2.3896e-003 -1.8035e+003 5.0888e+000 7.1021e+005
+        -analytic -2.3361e+1 2.3896e-3 -1.8035e+3 5.0888e+0 7.1021e+5
 #       -Range:  0-300
 
-2.0000 HCO3- + 1.0000 Ce+++  =  Ce(CO3)2- +2.0000 H+
-        -llnl_gamma           4.0    
-        log_k           -8.1576
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Ce(CO3)2-
+2 HCO3- + Ce+3 = Ce(CO3)2- + 2 H+
+        -llnl_gamma 4
+        log_k -8.1576
+	-delta_H 0 # Not possible to calculate enthalpy of reaction Ce(CO3)2-
 #	Enthalpy of formation:	-0 kcal/mol
- 
-2.0000 HPO4-- + 1.0000 Ce+++  =  Ce(HPO4)2-
-        -llnl_gamma           4.0    
-        log_k           +8.7000
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Ce(HPO4)2-
+
+2 HPO4-2 + Ce+3 = Ce(HPO4)2-
+        -llnl_gamma 4
+        log_k 8.7
+	-delta_H 0 # Not possible to calculate enthalpy of reaction Ce(HPO4)2-
 #	Enthalpy of formation:	-0 kcal/mol
- 
-2.0000 H2O + 1.0000 Ce++++  =  Ce(OH)2++ +2.0000 H+
-        -llnl_gamma           4.5    
-        log_k           +2.0098
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Ce(OH)2+2
+
+2 H2O + Ce+4 = Ce(OH)2+2 + 2 H+
+        -llnl_gamma 4.5
+        log_k 2.0098
+	-delta_H 0 # Not possible to calculate enthalpy of reaction Ce(OH)2+2
 #	Enthalpy of formation:	-0 kcal/mol
- 
-2.0000 HPO4-- + 1.0000 Ce+++  =  Ce(PO4)2--- +2.0000 H+
-        -llnl_gamma           4.0    
-        log_k           -6.1437
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Ce(PO4)2-3
+
+2 HPO4-2 + Ce+3 = Ce(PO4)2-3 + 2 H+
+        -llnl_gamma 4
+        log_k -6.1437
+	-delta_H 0 # Not possible to calculate enthalpy of reaction Ce(PO4)2-3
 #	Enthalpy of formation:	-0 kcal/mol
- 
-2.0000 H2O + 2.0000 Ce++++  =  Ce2(OH)2+6 +2.0000 H+
-        -llnl_gamma           6.0    
-        log_k           +3.0098
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Ce2(OH)2+6
+
+2 H2O + 2 Ce+4 = Ce2(OH)2+6 + 2 H+
+        -llnl_gamma 6
+        log_k 3.0098
+	-delta_H 0 # Not possible to calculate enthalpy of reaction Ce2(OH)2+6
 #	Enthalpy of formation:	-0 kcal/mol
- 
-5.0000 H2O + 3.0000 Ce+++  =  Ce3(OH)5++++ +5.0000 H+
-        -llnl_gamma           5.5    
-        log_k           -33.4754
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Ce3(OH)5+4
+
+5 H2O + 3 Ce+3 = Ce3(OH)5+4 + 5 H+
+        -llnl_gamma 5.5
+        log_k -33.4754
+	-delta_H 0 # Not possible to calculate enthalpy of reaction Ce3(OH)5+4
 #	Enthalpy of formation:	-0 kcal/mol
- 
-1.0000 Ce+++ + 1.0000 Br-  =  CeBr++
-        -llnl_gamma           4.5    
-        log_k           +0.3797
-	-delta_H	3.0585	kJ/mol	# Calculated enthalpy of reaction	CeBr+2
+
+Ce+3 + Br- = CeBr+2
+        -llnl_gamma 4.5
+        log_k 0.3797
+	-delta_H 3.0585 kJ/mol # Calculated enthalpy of reaction CeBr+2
 #	Enthalpy of formation:	-195.709 kcal/mol
-        -analytic 7.5790e+001 3.6040e-002 -1.2647e+003 -3.3094e+001 -1.9757e+001
+        -analytic 7.579e+1 3.604e-2 -1.2647e+3 -3.3094e+1 -1.9757e+1
 #       -Range:  0-300
 
-1.0000 Ce+++ + 1.0000 HAcetate  =  CeAcetate++ +1.0000 H+
-        -llnl_gamma           4.5    
-        log_k           -2.0304
-	-delta_H	-12.0918	kJ/mol	# Calculated enthalpy of reaction	CeAcetate+2
+Ce+3 + HAcetate = CeAcetate+2 + H+
+        -llnl_gamma 4.5
+        log_k -2.0304
+	-delta_H -12.0918 kJ/mol # Calculated enthalpy of reaction CeAcetate+2
 #	Enthalpy of formation:	-286.39 kcal/mol
-        -analytic -1.6080e+001 6.6239e-004 -6.0721e+002 5.0845e+000 2.9512e+005
+        -analytic -1.608e+1 6.6239e-4 -6.0721e+2 5.0845e+0 2.9512e+5
 #       -Range:  0-300
 
-1.0000 HCO3- + 1.0000 Ce+++  =  CeCO3+ +1.0000 H+
-        -llnl_gamma           4.0    
-        log_k           -2.9284
-	-delta_H	93.345	kJ/mol	# Calculated enthalpy of reaction	CeCO3+
+HCO3- + Ce+3 = CeCO3+ + H+
+        -llnl_gamma 4
+        log_k -2.9284
+	-delta_H 93.345 kJ/mol # Calculated enthalpy of reaction CeCO3+
 #	Enthalpy of formation:	-309.988 kcal/mol
-        -analytic 2.3292e+002 5.3153e-002 -7.1180e+003 -9.2061e+001 -1.1114e+002
+        -analytic 2.3292e+2 5.3153e-2 -7.118e+3 -9.2061e+1 -1.1114e+2
 #       -Range:  0-300
 
-1.0000 Cl- + 1.0000 Ce+++  =  CeCl++
-        -llnl_gamma           4.5    
-        log_k           +0.3086
-	-delta_H	14.7821	kJ/mol	# Calculated enthalpy of reaction	CeCl+2
+Cl- + Ce+3 = CeCl+2
+        -llnl_gamma 4.5
+        log_k 0.3086
+	-delta_H 14.7821 kJ/mol # Calculated enthalpy of reaction CeCl+2
 #	Enthalpy of formation:	-203.8 kcal/mol
-        -analytic 8.3534e+001 3.8166e-002 -2.0058e+003 -3.5504e+001 -3.1324e+001
+        -analytic 8.3534e+1 3.8166e-2 -2.0058e+3 -3.5504e+1 -3.1324e+1
 #       -Range:  0-300
 
-2.0000 Cl- + 1.0000 Ce+++  =  CeCl2+
-        -llnl_gamma           4.0    
-        log_k           +0.0308
-	-delta_H	20.7777	kJ/mol	# Calculated enthalpy of reaction	CeCl2+
+2 Cl- + Ce+3 = CeCl2+
+        -llnl_gamma 4
+        log_k 0.0308
+	-delta_H 20.7777 kJ/mol # Calculated enthalpy of reaction CeCl2+
 #	Enthalpy of formation:	-242.3 kcal/mol
-        -analytic 2.3011e+002 8.1428e-002 -6.1292e+003 -9.4468e+001 -9.5708e+001
+        -analytic 2.3011e+2 8.1428e-2 -6.1292e+3 -9.4468e+1 -9.5708e+1
 #       -Range:  0-300
 
-3.0000 Cl- + 1.0000 Ce+++  =  CeCl3
-        -llnl_gamma           3.0    
-        log_k           -0.3936
-	-delta_H	15.4766	kJ/mol	# Calculated enthalpy of reaction	CeCl3
+3 Cl- + Ce+3 = CeCl3
+        -llnl_gamma 3
+        log_k -0.3936
+	-delta_H 15.4766 kJ/mol # Calculated enthalpy of reaction CeCl3
 #	Enthalpy of formation:	-283.5 kcal/mol
-        -analytic 4.4073e+002 1.2994e-001 -1.2308e+004 -1.7722e+002 -1.9218e+002
+        -analytic 4.4073e+2 1.2994e-1 -1.2308e+4 -1.7722e+2 -1.9218e+2
 #       -Range:  0-300
 
-4.0000 Cl- + 1.0000 Ce+++  =  CeCl4-
-        -llnl_gamma           4.0    
-        log_k           -0.7447
-	-delta_H	-1.95811	kJ/mol	# Calculated enthalpy of reaction	CeCl4-
+4 Cl- + Ce+3 = CeCl4-
+        -llnl_gamma 4
+        log_k -0.7447
+	-delta_H -1.95811 kJ/mol # Calculated enthalpy of reaction CeCl4-
 #	Enthalpy of formation:	-327.6 kcal/mol
-        -analytic 5.2230e+002 1.3490e-001 -1.4859e+004 -2.0747e+002 -2.3201e+002
+        -analytic 5.223e+2 1.349e-1 -1.4859e+4 -2.0747e+2 -2.3201e+2
 #       -Range:  0-300
 
-1.0000 ClO4- + 1.0000 Ce+++  =  CeClO4++
-        -llnl_gamma           4.5    
-        log_k           +1.9102
-	-delta_H	-49.0197	kJ/mol	# Calculated enthalpy of reaction	CeClO4+2
+ClO4- + Ce+3 = CeClO4+2
+        -llnl_gamma 4.5
+        log_k 1.9102
+	-delta_H -49.0197 kJ/mol # Calculated enthalpy of reaction CeClO4+2
 #	Enthalpy of formation:	-210.026 kcal/mol
-        -analytic -1.3609e+001 1.8115e-002 3.9869e+003 -1.3033e+000 6.2215e+001
+        -analytic -1.3609e+1 1.8115e-2 3.9869e+3 -1.3033e+0 6.2215e+1
 #       -Range:  0-300
 
-1.0000 F- + 1.0000 Ce+++  =  CeF++
-        -llnl_gamma           4.5    
-        log_k           +4.2221
-	-delta_H	23.2212	kJ/mol	# Calculated enthalpy of reaction	CeF+2
+F- + Ce+3 = CeF+2
+        -llnl_gamma 4.5
+        log_k 4.2221
+	-delta_H 23.2212 kJ/mol # Calculated enthalpy of reaction CeF+2
 #	Enthalpy of formation:	-242 kcal/mol
-        -analytic 1.0303e+002 4.1730e-002 -2.8424e+003 -4.1094e+001 -4.4383e+001
+        -analytic 1.0303e+2 4.173e-2 -2.8424e+3 -4.1094e+1 -4.4383e+1
 #       -Range:  0-300
 
-2.0000 F- + 1.0000 Ce+++  =  CeF2+
-        -llnl_gamma           4.0    
-        log_k           +7.2714
-	-delta_H	15.0624	kJ/mol	# Calculated enthalpy of reaction	CeF2+
+2 F- + Ce+3 = CeF2+
+        -llnl_gamma 4
+        log_k 7.2714
+	-delta_H 15.0624 kJ/mol # Calculated enthalpy of reaction CeF2+
 #	Enthalpy of formation:	-324.1 kcal/mol
-        -analytic 2.5063e+002 8.5224e-002 -6.2219e+003 -1.0017e+002 -9.7160e+001
+        -analytic 2.5063e+2 8.5224e-2 -6.2219e+3 -1.0017e+2 -9.716e+1
 #       -Range:  0-300
 
-3.0000 F- + 1.0000 Ce+++  =  CeF3
-        -llnl_gamma           3.0    
-        log_k           +9.5144
-	-delta_H	-6.0668	kJ/mol	# Calculated enthalpy of reaction	CeF3
+3 F- + Ce+3 = CeF3
+        -llnl_gamma 3
+        log_k 9.5144
+	-delta_H -6.0668 kJ/mol # Calculated enthalpy of reaction CeF3
 #	Enthalpy of formation:	-409.3 kcal/mol
-        -analytic 4.6919e+002 1.3664e-001 -1.1745e+004 -1.8629e+002 -1.8340e+002
+        -analytic 4.6919e+2 1.3664e-1 -1.1745e+4 -1.8629e+2 -1.834e+2
 #       -Range:  0-300
 
-4.0000 F- + 1.0000 Ce+++  =  CeF4-
-        -llnl_gamma           4.0    
-        log_k           +11.3909
-	-delta_H	-45.6056	kJ/mol	# Calculated enthalpy of reaction	CeF4-
+4 F- + Ce+3 = CeF4-
+        -llnl_gamma 4
+        log_k 11.3909
+	-delta_H -45.6056 kJ/mol # Calculated enthalpy of reaction CeF4-
 #	Enthalpy of formation:	-498.9 kcal/mol
-        -analytic 5.3522e+002 1.3856e-001 -1.2722e+004 -2.1112e+002 -1.9868e+002
+        -analytic 5.3522e+2 1.3856e-1 -1.2722e+4 -2.1112e+2 -1.9868e+2
 #       -Range:  0-300
 
-1.0000 HPO4-- + 1.0000 H+ + 1.0000 Ce+++  =  CeH2PO4++
-        -llnl_gamma           4.5    
-        log_k           +9.6684
-	-delta_H	-16.2548	kJ/mol	# Calculated enthalpy of reaction	CeH2PO4+2
+HPO4-2 + H+ + Ce+3 = CeH2PO4+2
+        -llnl_gamma 4.5
+        log_k 9.6684
+	-delta_H -16.2548 kJ/mol # Calculated enthalpy of reaction CeH2PO4+2
 #	Enthalpy of formation:	-480.1 kcal/mol
-        -analytic 1.1338e+002 6.3771e-002 5.2908e+001 -4.9649e+001 7.9189e-001
+        -analytic 1.1338e+2 6.3771e-2 5.2908e+1 -4.9649e+1 7.9189e-1
 #       -Range:  0-300
 
-1.0000 HCO3- + 1.0000 Ce+++  =  CeHCO3++
-        -llnl_gamma           4.5    
-        log_k           +1.9190
-	-delta_H	8.77803	kJ/mol	# Calculated enthalpy of reaction	CeHCO3+2
+HCO3- + Ce+3 = CeHCO3+2
+        -llnl_gamma 4.5
+        log_k 1.919
+	-delta_H 8.77803 kJ/mol # Calculated enthalpy of reaction CeHCO3+2
 #	Enthalpy of formation:	-330.2 kcal/mol
-        -analytic 4.4441e+001 3.2077e-002 -3.0714e+002 -2.0622e+001 -4.8060e+000
+        -analytic 4.4441e+1 3.2077e-2 -3.0714e+2 -2.0622e+1 -4.806e+0
 #       -Range:  0-300
 
-1.0000 HPO4-- + 1.0000 Ce+++  =  CeHPO4+
-        -llnl_gamma           4.0    
-        log_k           +5.2000
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	CeHPO4+
+HPO4-2 + Ce+3 = CeHPO4+
+        -llnl_gamma 4
+        log_k 5.2
+	-delta_H 0 # Not possible to calculate enthalpy of reaction CeHPO4+
 #	Enthalpy of formation:	-0 kcal/mol
- 
-1.0000 IO3- + 1.0000 Ce+++  =  CeIO3++
-        -llnl_gamma           4.5    
-        log_k           +1.9000
-	-delta_H	-21.1627	kJ/mol	# Calculated enthalpy of reaction	CeIO3+2
+
+IO3- + Ce+3 = CeIO3+2
+        -llnl_gamma 4.5
+        log_k 1.9
+	-delta_H -21.1627 kJ/mol # Calculated enthalpy of reaction CeIO3+2
 #	Enthalpy of formation:	-225.358 kcal/mol
-        -analytic 3.3756e+001 2.8528e-002 1.2847e+003 -1.8042e+001 2.0036e+001
+        -analytic 3.3756e+1 2.8528e-2 1.2847e+3 -1.8042e+1 2.0036e+1
 #       -Range:  0-300
 
-1.0000 NO3- + 1.0000 Ce+++  =  CeNO3++
-        -llnl_gamma           4.5    
-        log_k           +1.3143
-	-delta_H	-26.6563	kJ/mol	# Calculated enthalpy of reaction	CeNO3+2
+NO3- + Ce+3 = CeNO3+2
+        -llnl_gamma 4.5
+        log_k 1.3143
+	-delta_H -26.6563 kJ/mol # Calculated enthalpy of reaction CeNO3+2
 #	Enthalpy of formation:	-223.2 kcal/mol
-        -analytic 2.2772e+001 2.5931e-002 1.9950e+003 -1.4490e+001 3.1124e+001
+        -analytic 2.2772e+1 2.5931e-2 1.995e+3 -1.449e+1 3.1124e+1
 #       -Range:  0-300
 
-1.0000 H2O + 1.0000 Ce+++  =  CeO+ +2.0000 H+
-        -llnl_gamma           4.0    
-        log_k           -16.4103
-	-delta_H	112.202	kJ/mol	# Calculated enthalpy of reaction	CeO+
+H2O + Ce+3 = CeO+ + 2 H+
+        -llnl_gamma 4
+        log_k -16.4103
+	-delta_H 112.202 kJ/mol # Calculated enthalpy of reaction CeO+
 #	Enthalpy of formation:	-208.9 kcal/mol
-        -analytic 1.9881e+002 3.1302e-002 -1.4331e+004 -7.1323e+001 -2.2368e+002
+        -analytic 1.9881e+2 3.1302e-2 -1.4331e+4 -7.1323e+1 -2.2368e+2
 #       -Range:  0-300
 
-2.0000 H2O + 1.0000 Ce+++  =  CeO2- +4.0000 H+
-        -llnl_gamma           4.0    
-        log_k           -38.758
-	-delta_H	308.503	kJ/mol	# Calculated enthalpy of reaction	CeO2-
+2 H2O + Ce+3 = CeO2- + 4 H+
+        -llnl_gamma 4
+        log_k -38.758
+	-delta_H 308.503 kJ/mol # Calculated enthalpy of reaction CeO2-
 #	Enthalpy of formation:	-230.3 kcal/mol
-        -analytic 1.0059e+002 3.4824e-003 -1.5873e+004 -3.3056e+001 -4.7656e+005
+        -analytic 1.0059e+2 3.4824e-3 -1.5873e+4 -3.3056e+1 -4.7656e+5
 #       -Range:  0-300
 
-2.0000 H2O + 1.0000 Ce+++  =  CeO2H +3.0000 H+
-        -llnl_gamma           3.0    
-        log_k           -26.1503
-	-delta_H	228.17	kJ/mol	# Calculated enthalpy of reaction	CeO2H
+2 H2O + Ce+3 = CeO2H + 3 H+
+        -llnl_gamma 3
+        log_k -26.1503
+	-delta_H 228.17 kJ/mol # Calculated enthalpy of reaction CeO2H
 #	Enthalpy of formation:	-249.5 kcal/mol
-        -analytic 3.5650e+002 4.6708e-002 -2.4320e+004 -1.2731e+002 -3.7959e+002
+        -analytic 3.565e+2 4.6708e-2 -2.432e+4 -1.2731e+2 -3.7959e+2
 #       -Range:  0-300
 
-1.0000 H2O + 1.0000 Ce+++  =  CeOH++ +1.0000 H+
-        -llnl_gamma           4.5    
-        log_k           -8.4206
-	-delta_H	73.2911	kJ/mol	# Calculated enthalpy of reaction	CeOH+2
+H2O + Ce+3 = CeOH+2 + H+
+        -llnl_gamma 4.5
+        log_k -8.4206
+	-delta_H 73.2911 kJ/mol # Calculated enthalpy of reaction CeOH+2
 #	Enthalpy of formation:	-218.2 kcal/mol
-        -analytic 7.5809e+001 1.2863e-002 -6.7244e+003 -2.6473e+001 -1.0495e+002
+        -analytic 7.5809e+1 1.2863e-2 -6.7244e+3 -2.6473e+1 -1.0495e+2
 #       -Range:  0-300
 
-1.0000 H2O + 1.0000 Ce++++  =  CeOH+++ +1.0000 H+
-        -llnl_gamma           5.0    
-        log_k           +3.2049
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	CeOH+3
+H2O + Ce+4 = CeOH+3 + H+
+        -llnl_gamma 5
+        log_k 3.2049
+	-delta_H 0 # Not possible to calculate enthalpy of reaction CeOH+3
 #	Enthalpy of formation:	-0 kcal/mol
- 
-1.0000 HPO4-- + 1.0000 Ce+++  =  CePO4 +1.0000 H+
-        -llnl_gamma           3.0    
-        log_k           -0.9718
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	CePO4
+
+HPO4-2 + Ce+3 = CePO4 + H+
+        -llnl_gamma 3
+        log_k -0.9718
+	-delta_H 0 # Not possible to calculate enthalpy of reaction CePO4
 #	Enthalpy of formation:	-0 kcal/mol
- 
-1.0000 SO4-- + 1.0000 Ce+++  =  CeSO4+
-        -llnl_gamma           4.0    
-        log_k           -3.687
-	-delta_H	19.2464	kJ/mol	# Calculated enthalpy of reaction	CeSO4+
+
+SO4-2 + Ce+3 = CeSO4+
+        -llnl_gamma 4
+        log_k -3.687
+	-delta_H 19.2464 kJ/mol # Calculated enthalpy of reaction CeSO4+
 #	Enthalpy of formation:	-380.2 kcal/mol
-        -analytic 3.0156e+002 8.5149e-002 -1.1025e+004 -1.1866e+002 -1.7213e+002
+        -analytic 3.0156e+2 8.5149e-2 -1.1025e+4 -1.1866e+2 -1.7213e+2
 #       -Range:  0-300
 
-2.0000 HAcetate + 1.0000 Co++  =  Co(Acetate)2 +2.0000 H+
-        -llnl_gamma           3.0    
-        log_k           -7.1468
-	-delta_H	-22.4262	kJ/mol	# Calculated enthalpy of reaction	Co(Acetate)2
+2 HAcetate + Co+2 = Co(Acetate)2 + 2 H+
+        -llnl_gamma 3
+        log_k -7.1468
+	-delta_H -22.4262 kJ/mol # Calculated enthalpy of reaction Co(Acetate)2
 #	Enthalpy of formation:	-251.46 kcal/mol
-        -analytic -2.0661e+001 2.9014e-003 -2.2146e+003 5.1702e+000 6.4968e+005
+        -analytic -2.0661e+1 2.9014e-3 -2.2146e+3 5.1702e+0 6.4968e+5
 #       -Range:  0-300
 
-3.0000 HAcetate + 1.0000 Co++  =  Co(Acetate)3- +3.0000 H+
-        -llnl_gamma           4.0    
-        log_k           -11.281
-	-delta_H	-48.2415	kJ/mol	# Calculated enthalpy of reaction	Co(Acetate)3-
+3 HAcetate + Co+2 = Co(Acetate)3- + 3 H+
+        -llnl_gamma 4
+        log_k -11.281
+	-delta_H -48.2415 kJ/mol # Calculated enthalpy of reaction Co(Acetate)3-
 #	Enthalpy of formation:	-373.73 kcal/mol
-        -analytic 6.3384e+001 -4.0669e-003 -1.4715e+004 -1.9518e+001 2.1524e+006
+        -analytic 6.3384e+1 -4.0669e-3 -1.4715e+4 -1.9518e+1 2.1524e+6
 #       -Range:  0-300
 
-2.0000 HS- + 1.0000 Co++  =  Co(HS)2
-        -llnl_gamma           3.0    
-        log_k           +9.0306
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Co(HS)2
+2 HS- + Co+2 = Co(HS)2
+        -llnl_gamma 3
+        log_k 9.0306
+	-delta_H 0 # Not possible to calculate enthalpy of reaction Co(HS)2
 #	Enthalpy of formation:	-0 kcal/mol
- 
-2.0000 H2O + 1.0000 Co++  =  Co(OH)2 +2.0000 H+
-        -llnl_gamma           3.0    
-        log_k           -18.8
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Co(OH)2
+
+2 H2O + Co+2 = Co(OH)2 + 2 H+
+        -llnl_gamma 3
+        log_k -18.8
+	-delta_H 0 # Not possible to calculate enthalpy of reaction Co(OH)2
 #	Enthalpy of formation:	-0 kcal/mol
- 
-4.0000 H2O + 1.0000 Co++  =  Co(OH)4-- +4.0000 H+
-        -llnl_gamma           4.0    
-        log_k           -45.7803
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Co(OH)4-2
+
+4 H2O + Co+2 = Co(OH)4-2 + 4 H+
+        -llnl_gamma 4
+        log_k -45.7803
+	-delta_H 0 # Not possible to calculate enthalpy of reaction Co(OH)4-2
 #	Enthalpy of formation:	-0 kcal/mol
- 
-1.0000 H2O + 2.0000 Co++  =  Co2OH+++ +1.0000 H+
-        -llnl_gamma           5.0    
-        log_k           -11.2
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Co2OH+3
+
+H2O + 2 Co+2 = Co2OH+3 + H+
+        -llnl_gamma 5
+        log_k -11.2
+	-delta_H 0 # Not possible to calculate enthalpy of reaction Co2OH+3
 #	Enthalpy of formation:	-0 kcal/mol
- 
-4.0000 H2O + 4.0000 Co++  =  Co4(OH)4++++ +4.0000 H+
-        -llnl_gamma           5.5    
-        log_k           -30.3803
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Co4(OH)4+4
+
+4 H2O + 4 Co+2 = Co4(OH)4+4 + 4 H+
+        -llnl_gamma 5.5
+        log_k -30.3803
+	-delta_H 0 # Not possible to calculate enthalpy of reaction Co4(OH)4+4
 #	Enthalpy of formation:	-0 kcal/mol
- 
-2.0000 Br- + 1.0000 Co++  =  CoBr2
-        -llnl_gamma           3.0    
-        log_k           -0.0358
-	-delta_H	-0.56568	kJ/mol	# Calculated enthalpy of reaction	CoBr2
+
+2 Br- + Co+2 = CoBr2
+        -llnl_gamma 3
+        log_k -0.0358
+	-delta_H -0.56568 kJ/mol # Calculated enthalpy of reaction CoBr2
 #	Enthalpy of formation:	-301.73 kJ/mol
-        -analytic 5.8731e+000 8.0908e-004 -1.8986e+002 -2.2295e+000 -3.2261e+000
+        -analytic 5.8731e+0 8.0908e-4 -1.8986e+2 -2.2295e+0 -3.2261e+0
 #       -Range:  0-200
 
-1.0000 Co++ + 1.0000 HAcetate  =  CoAcetate+ +1.0000 H+
-        -llnl_gamma           4.0    
-        log_k           -3.2985
-	-delta_H	-8.70272	kJ/mol	# Calculated enthalpy of reaction	CoAcetate+
+Co+2 + HAcetate = CoAcetate+ + H+
+        -llnl_gamma 4
+        log_k -3.2985
+	-delta_H -8.70272 kJ/mol # Calculated enthalpy of reaction CoAcetate+
 #	Enthalpy of formation:	-132.08 kcal/mol
-        -analytic -5.4858e+000 1.9147e-003 -1.1292e+003 9.0555e-001 2.8223e+005
+        -analytic -5.4858e+0 1.9147e-3 -1.1292e+3 9.0555e-1 2.8223e+5
 #       -Range:  0-300
 
-1.0000 Co++ + 1.0000 Cl-  =  CoCl+
-        -llnl_gamma           4.0    
-        log_k           +0.1547
-	-delta_H	1.71962	kJ/mol	# Calculated enthalpy of reaction	CoCl+
+Co+2 + Cl- = CoCl+
+        -llnl_gamma 4
+        log_k 0.1547
+	-delta_H 1.71962 kJ/mol # Calculated enthalpy of reaction CoCl+
 #	Enthalpy of formation:	-53.422 kcal/mol
-        -analytic 1.5234e+002 5.6958e-002 -3.3258e+003 -6.3849e+001 -5.1942e+001
+        -analytic 1.5234e+2 5.6958e-2 -3.3258e+3 -6.3849e+1 -5.1942e+1
 #       -Range:  0-300
 
-1.0000 HS- + 1.0000 Co++  =  CoHS+
-        -llnl_gamma           4.0    
-        log_k           +5.9813
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	CoHS+
+HS- + Co+2 = CoHS+
+        -llnl_gamma 4
+        log_k 5.9813
+	-delta_H 0 # Not possible to calculate enthalpy of reaction CoHS+
 #	Enthalpy of formation:	-0 kcal/mol
- 
-2.0000 I- + 1.0000 Co++  =  CoI2
-        -llnl_gamma           3.0    
-        log_k           -0.0944
-	-delta_H	3.1774	kJ/mol	# Calculated enthalpy of reaction	CoI2
+
+2 I- + Co+2 = CoI2
+        -llnl_gamma 3
+        log_k -0.0944
+	-delta_H 3.1774 kJ/mol # Calculated enthalpy of reaction CoI2
 #	Enthalpy of formation:	-168.785 kJ/mol
-        -analytic 3.6029e+001 1.0128e-002 -1.1219e+003 -1.4301e+001 -1.9064e+001
+        -analytic 3.6029e+1 1.0128e-2 -1.1219e+3 -1.4301e+1 -1.9064e+1
 #       -Range:  0-200
 
-1.0000 NO3- + 1.0000 Co++  =  CoNO3+
-        -llnl_gamma           4.0    
-        log_k           +0.2000
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	CoNO3+
+NO3- + Co+2 = CoNO3+
+        -llnl_gamma 4
+        log_k 0.2
+	-delta_H 0 # Not possible to calculate enthalpy of reaction CoNO3+
 #	Enthalpy of formation:	-0 kcal/mol
- 
-1.0000 Co++ + S2O3-- = CoS2O3
-        -llnl_gamma           3.0    
-        log_k            0.8063
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	CoS2O3
+
+Co+2 + S2O3-2 = CoS2O3
+        -llnl_gamma 3
+        log_k 0.8063
+	-delta_H 0 # Not possible to calculate enthalpy of reaction CoS2O3
 #	Enthalpy of formation:	-0 kcal/mol
- 
-1.0000 SO4-- + 1.0000 Co++  =  CoSO4
-        -llnl_gamma           3.0    
-        log_k           +0.0436
-	-delta_H	0.3842	kJ/mol	# Calculated enthalpy of reaction	CoSO4
+
+SO4-2 + Co+2 = CoSO4
+        -llnl_gamma 3
+        log_k 0.0436
+	-delta_H 0.3842 kJ/mol # Calculated enthalpy of reaction CoSO4
 #	Enthalpy of formation:	-967.375 kJ/mol
-        -analytic 2.4606e+000 1.0086e-003 -6.1450e+001 -1.0148e+000 -1.0444e+000
+        -analytic 2.4606e+0 1.0086e-3 -6.145e+1 -1.0148e+0 -1.0444e+0
 #       -Range:  0-200
 
-1.0000 SeO4-- + 1.0000 Co++  =  CoSeO4
-        -llnl_gamma           3.0    
-        log_k           +2.7000
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	CoSeO4
+SeO4-2 + Co+2 = CoSeO4
+        -llnl_gamma 3
+        log_k 2.7
+	-delta_H 0 # Not possible to calculate enthalpy of reaction CoSeO4
 #	Enthalpy of formation:	-0 kcal/mol
- 
-2.0000 H2O + 1.0000 Cr+++  =  Cr(OH)2+ +2.0000 H+
-        -llnl_gamma           4.0    
-        log_k           -9.7
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Cr(OH)2+
+
+2 H2O + Cr+3 = Cr(OH)2+ + 2 H+
+        -llnl_gamma 4
+        log_k -9.7
+	-delta_H 0 # Not possible to calculate enthalpy of reaction Cr(OH)2+
 #	Enthalpy of formation:	-0 kcal/mol
- 
-3.0000 H2O + 1.0000 Cr+++  =  Cr(OH)3 +3.0000 H+
-        -llnl_gamma           3.0    
-        log_k           -18
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Cr(OH)3
+
+3 H2O + Cr+3 = Cr(OH)3 + 3 H+
+        -llnl_gamma 3
+        log_k -18
+	-delta_H 0 # Not possible to calculate enthalpy of reaction Cr(OH)3
 #	Enthalpy of formation:	-0 kcal/mol
- 
-4.0000 H2O + 1.0000 Cr+++  =  Cr(OH)4- +4.0000 H+
-        -llnl_gamma           4.0    
-        log_k           -27.4
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Cr(OH)4-
+
+4 H2O + Cr+3 = Cr(OH)4- + 4 H+
+        -llnl_gamma 4
+        log_k -27.4
+	-delta_H 0 # Not possible to calculate enthalpy of reaction Cr(OH)4-
 #	Enthalpy of formation:	-0 kcal/mol
- 
-2.0000 H2O + 2.0000 Cr+++  =  Cr2(OH)2++++ +2.0000 H+
-        -llnl_gamma           5.5    
-        log_k           -5.06
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Cr2(OH)2+4
+
+2 H2O + 2 Cr+3 = Cr2(OH)2+4 + 2 H+
+        -llnl_gamma 5.5
+        log_k -5.06
+	-delta_H 0 # Not possible to calculate enthalpy of reaction Cr2(OH)2+4
 #	Enthalpy of formation:	-0 kcal/mol
- 
-2.0000 H+ + 2.0000 CrO4--  =  Cr2O7-- +1.0000 H2O
-        -llnl_gamma           4.0    
-        log_k           +14.5192
-	-delta_H	-13.8783	kJ/mol	# Calculated enthalpy of reaction	Cr2O7-2
+
+2 H+ + 2 CrO4-2 = Cr2O7-2 + H2O
+        -llnl_gamma 4
+        log_k 14.5192
+	-delta_H -13.8783 kJ/mol # Calculated enthalpy of reaction Cr2O7-2
 #	Enthalpy of formation:	-356.2 kcal/mol
-        -analytic 1.3749e+002 6.5773e-002 -7.9472e+002 -5.6525e+001 -1.2441e+001
+        -analytic 1.3749e+2 6.5773e-2 -7.9472e+2 -5.6525e+1 -1.2441e+1
 #       -Range:  0-300
 
-4.0000 H2O + 3.0000 Cr+++  =  Cr3(OH)4+5 +4.0000 H+
-        -llnl_gamma           6.0    
-        log_k           -8.15
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Cr3(OH)4+5
+4 H2O + 3 Cr+3 = Cr3(OH)4+5 + 4 H+
+        -llnl_gamma 6
+        log_k -8.15
+	-delta_H 0 # Not possible to calculate enthalpy of reaction Cr3(OH)4+5
 #	Enthalpy of formation:	-0 kcal/mol
- 
-1.0000 Cr+++ + 1.0000 Br-  =  CrBr++
-        -llnl_gamma           4.5    
-        log_k           -2.7813
-	-delta_H	33.564	kJ/mol	# Calculated enthalpy of reaction	CrBr+2
+
+Cr+3 + Br- = CrBr+2
+        -llnl_gamma 4.5
+        log_k -2.7813
+	-delta_H 33.564 kJ/mol # Calculated enthalpy of reaction CrBr+2
 #	Enthalpy of formation:	-78.018 kcal/mol
-        -analytic 9.4384e+001 3.4704e-002 -3.6750e+003 -3.8461e+001 -5.7373e+001
+        -analytic 9.4384e+1 3.4704e-2 -3.675e+3 -3.8461e+1 -5.7373e+1
 #       -Range:  0-300
 
-1.0000 Cr+++ + 1.0000 Cl-  =  CrCl++
-        -llnl_gamma           4.5    
-        log_k           -0.149
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	CrCl+2
+Cr+3 + Cl- = CrCl+2
+        -llnl_gamma 4.5
+        log_k -0.149
+	-delta_H 0 # Not possible to calculate enthalpy of reaction CrCl+2
 #	Enthalpy of formation:	-0 kcal/mol
- 
-2.0000 Cl- + 1.0000 Cr+++  =  CrCl2+
-        -llnl_gamma           4.0    
-        log_k           +0.1596
-	-delta_H	41.2919	kJ/mol	# Calculated enthalpy of reaction	CrCl2+
+
+2 Cl- + Cr+3 = CrCl2+
+        -llnl_gamma 4
+        log_k 0.1596
+	-delta_H 41.2919 kJ/mol # Calculated enthalpy of reaction CrCl2+
 #	Enthalpy of formation:	-126.997 kcal/mol
-        -analytic 2.0114e+002 7.3878e-002 -6.2218e+003 -8.1677e+001 -9.7144e+001
+        -analytic 2.0114e+2 7.3878e-2 -6.2218e+3 -8.1677e+1 -9.7144e+1
 #       -Range:  0-300
 
-1.0000 Cl- + 2.000 H+ + 1.0000 CrO4-- = CrO3Cl- + 1.0000 H2O
-        -llnl_gamma           4.0    
-        log_k           7.5270 
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	CrO3Cl-
+Cl- + 2 H+ + CrO4-2 = CrO3Cl- + H2O
+        -llnl_gamma 4
+        log_k 7.527
+	-delta_H 0 # Not possible to calculate enthalpy of reaction CrO3Cl-
 #	Enthalpy of formation:	-0 kcal/mol
-        -analytic 2.7423e+002    1.0013e-001   -6.0072e+003   -1.1168e+002   -9.3817e+001
+        -analytic 2.7423e+2 1.0013e-1 -6.0072e+3 -1.1168e+2 -9.3817e+1
 #       -Range:  0-300
 
-1.0000 H2O + 1.0000 Cr+++  =  CrOH++ +1.0000 H+
-        -llnl_gamma           4.5    
-        log_k           -4
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	CrOH+2
+H2O + Cr+3 = CrOH+2 + H+
+        -llnl_gamma 4.5
+        log_k -4
+	-delta_H 0 # Not possible to calculate enthalpy of reaction CrOH+2
 #	Enthalpy of formation:	-0 kcal/mol
- 
-2.0000 HAcetate + 1.0000 Cs+  =  Cs(Acetate)2- +2.0000 H+
-        -llnl_gamma           4.0    
-        log_k           -9.771
-	-delta_H	1.2552	kJ/mol	# Calculated enthalpy of reaction	Cs(Acetate)2-
+
+2 HAcetate + Cs+ = Cs(Acetate)2- + 2 H+
+        -llnl_gamma 4
+        log_k -9.771
+	-delta_H 1.2552 kJ/mol # Calculated enthalpy of reaction Cs(Acetate)2-
 #	Enthalpy of formation:	-293.57 kcal/mol
-        -analytic -1.6956e+002 -4.0378e-002 4.5773e+003 6.3241e+001 7.1475e+001
+        -analytic -1.6956e+2 -4.0378e-2 4.5773e+3 6.3241e+1 7.1475e+1
 #       -Range:  0-300
 
-1.0000 Cs+ + 1.0000 Br-  =  CsBr
-        -llnl_gamma           3.0    
-        log_k           -0.2712
-	-delta_H	10.9621	kJ/mol	# Calculated enthalpy of reaction	CsBr
+Cs+ + Br- = CsBr
+        -llnl_gamma 3
+        log_k -0.2712
+	-delta_H 10.9621 kJ/mol # Calculated enthalpy of reaction CsBr
 #	Enthalpy of formation:	-88.09 kcal/mol
-        -analytic 1.2064e+002 3.2000e-002 -3.8770e+003 -4.7458e+001 -6.0533e+001
+        -analytic 1.2064e+2 3.2e-2 -3.877e+3 -4.7458e+1 -6.0533e+1
 #       -Range:  0-300
 
-1.0000 Cs+ + 1.0000 HAcetate  =  CsAcetate +1.0000 H+
-        -llnl_gamma           3.0    
-        log_k           -4.7352
-	-delta_H	6.0668	kJ/mol	# Calculated enthalpy of reaction	CsAcetate
+Cs+ + HAcetate = CsAcetate + H+
+        -llnl_gamma 3
+        log_k -4.7352
+	-delta_H 6.0668 kJ/mol # Calculated enthalpy of reaction CsAcetate
 #	Enthalpy of formation:	-176.32 kcal/mol
-        -analytic 2.4280e+001 -2.8642e-003 -3.1339e+003 -8.1616e+000 2.2684e+005
+        -analytic 2.428e+1 -2.8642e-3 -3.1339e+3 -8.1616e+0 2.2684e+5
 #       -Range:  0-300
 
-1.0000 Cs+ + 1.0000 Cl-  =  CsCl
-        -llnl_gamma           3.0    
-        log_k           -0.1385
-	-delta_H	2.73215	kJ/mol	# Calculated enthalpy of reaction	CsCl
+Cs+ + Cl- = CsCl
+        -llnl_gamma 3
+        log_k -0.1385
+	-delta_H 2.73215 kJ/mol # Calculated enthalpy of reaction CsCl
 #	Enthalpy of formation:	-100.95 kcal/mol
-        -analytic 1.2472e+002 3.3730e-002 -3.9130e+003 -4.9212e+001 -6.1096e+001
+        -analytic 1.2472e+2 3.373e-2 -3.913e+3 -4.9212e+1 -6.1096e+1
 #       -Range:  0-300
 
-1.0000 I- + 1.0000 Cs+  =  CsI
-        -llnl_gamma           3.0    
-        log_k           +0.2639
-	-delta_H	-6.56888	kJ/mol	# Calculated enthalpy of reaction	CsI
+I- + Cs+ = CsI
+        -llnl_gamma 3
+        log_k 0.2639
+	-delta_H -6.56888 kJ/mol # Calculated enthalpy of reaction CsI
 #	Enthalpy of formation:	-76.84 kcal/mol
-        -analytic 1.1555e+002 3.1419e-002 -3.3496e+003 -4.5828e+001 -5.2302e+001
+        -analytic 1.1555e+2 3.1419e-2 -3.3496e+3 -4.5828e+1 -5.2302e+1
 #       -Range:  0-300
 
-2.0000 HAcetate + 1.0000 Cu++  =  Cu(Acetate)2 +2.0000 H+
-        -llnl_gamma           3.0    
-        log_k           -5.8824
-	-delta_H	-25.899	kJ/mol	# Calculated enthalpy of reaction	Cu(Acetate)2
+2 HAcetate + Cu+2 = Cu(Acetate)2 + 2 H+
+        -llnl_gamma 3
+        log_k -5.8824
+	-delta_H -25.899 kJ/mol # Calculated enthalpy of reaction Cu(Acetate)2
 #	Enthalpy of formation:	-222.69 kcal/mol
-        -analytic -2.6689e+001 1.8048e-003 -1.8244e+003 7.7008e+000 6.5408e+005
+        -analytic -2.6689e+1 1.8048e-3 -1.8244e+3 7.7008e+0 6.5408e+5
 #       -Range:  0-300
 
-2.0000 HAcetate + 1.0000 Cu+  =  Cu(Acetate)2- +2.0000 H+
-        -llnl_gamma           4.0    
-        log_k           -9.2139
-	-delta_H	-19.5476	kJ/mol	# Calculated enthalpy of reaction	Cu(Acetate)2-
+2 HAcetate + Cu+ = Cu(Acetate)2- + 2 H+
+        -llnl_gamma 4
+        log_k -9.2139
+	-delta_H -19.5476 kJ/mol # Calculated enthalpy of reaction Cu(Acetate)2-
 #	Enthalpy of formation:	-219.74 kcal/mol
-        -analytic -3.2712e+002 -5.9087e-002 1.1386e+004 1.2017e+002 1.7777e+002
+        -analytic -3.2712e+2 -5.9087e-2 1.1386e+4 1.2017e+2 1.7777e+2
 #       -Range:  0-300
 
-3.0000 HAcetate + 1.0000 Cu++  =  Cu(Acetate)3- +3.0000 H+
-        -llnl_gamma           4.0    
-        log_k           -9.3788
-	-delta_H	-53.2205	kJ/mol	# Calculated enthalpy of reaction	Cu(Acetate)3-
+3 HAcetate + Cu+2 = Cu(Acetate)3- + 3 H+
+        -llnl_gamma 4
+        log_k -9.3788
+	-delta_H -53.2205 kJ/mol # Calculated enthalpy of reaction Cu(Acetate)3-
 #	Enthalpy of formation:	-345.32 kcal/mol
-        -analytic 3.9475e+001 -6.2867e-003 -1.3233e+004 -1.0643e+001 2.1121e+006
+        -analytic 3.9475e+1 -6.2867e-3 -1.3233e+4 -1.0643e+1 2.1121e+6
 #       -Range:  0-300
 
-2.0000 HCO3- + 1.0000 Cu++  =  Cu(CO3)2-- +2.0000 H+
-        -llnl_gamma           4.0    
-        log_k           -10.4757
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Cu(CO3)2-2
+2 HCO3- + Cu+2 = Cu(CO3)2-2 + 2 H+
+        -llnl_gamma 4
+        log_k -10.4757
+	-delta_H 0 # Not possible to calculate enthalpy of reaction Cu(CO3)2-2
 #	Enthalpy of formation:	-0 kcal/mol
- 
-2.0000 NH3 + 1.0000 Cu++  =  Cu(NH3)2++
-        -llnl_gamma           4.5    
-        log_k           +7.4512
-	-delta_H	-45.1269	kJ/mol	# Calculated enthalpy of reaction	Cu(NH3)2+2
+
+2 NH3 + Cu+2 = Cu(NH3)2+2
+        -llnl_gamma 4.5
+        log_k 7.4512
+	-delta_H -45.1269 kJ/mol # Calculated enthalpy of reaction Cu(NH3)2+2
 #	Enthalpy of formation:	-142.112 kJ/mol
-        -analytic 1.1526e+002 4.8192e-003 -2.5139e+003 -4.0733e+001 -3.9261e+001
+        -analytic 1.1526e+2 4.8192e-3 -2.5139e+3 -4.0733e+1 -3.9261e+1
 #       -Range:  0-300
 
-3.0000 NH3 + 1.0000 Cu++  =  Cu(NH3)3++
-        -llnl_gamma           4.5    
-        log_k           +10.2719
-	-delta_H	-67.2779	kJ/mol	# Calculated enthalpy of reaction	Cu(NH3)3+2
+3 NH3 + Cu+2 = Cu(NH3)3+2
+        -llnl_gamma 4.5
+        log_k 10.2719
+	-delta_H -67.2779 kJ/mol # Calculated enthalpy of reaction Cu(NH3)3+2
 #	Enthalpy of formation:	-245.6 kJ/mol
-        -analytic 1.3945e+002 -3.8236e-004 -2.8137e+003 -4.8336e+001 -4.3946e+001
+        -analytic 1.3945e+2 -3.8236e-4 -2.8137e+3 -4.8336e+1 -4.3946e+1
 #       -Range:  0-300
 
-2.0000 NO2- + 1.0000 Cu++  =  Cu(NO2)2
-        -llnl_gamma           3.0    
-        log_k           +3.0300
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Cu(NO2)2
+2 NO2- + Cu+2 = Cu(NO2)2
+        -llnl_gamma 3
+        log_k 3.03
+	-delta_H 0 # Not possible to calculate enthalpy of reaction Cu(NO2)2
 #	Enthalpy of formation:	-0 kcal/mol
- 
-1.0000 Cu+ + 1.0000 HAcetate  =  CuAcetate +1.0000 H+
-        -llnl_gamma           3.0    
-        log_k           -4.4274
-	-delta_H	-4.19237	kJ/mol	# Calculated enthalpy of reaction	CuAcetate
+
+Cu+ + HAcetate = CuAcetate + H+
+        -llnl_gamma 3
+        log_k -4.4274
+	-delta_H -4.19237 kJ/mol # Calculated enthalpy of reaction CuAcetate
 #	Enthalpy of formation:	-99.97 kcal/mol
-        -analytic 6.3784e+000 -4.5464e-004 -1.9995e+003 -2.8359e+000 2.7224e+005
+        -analytic 6.3784e+0 -4.5464e-4 -1.9995e+3 -2.8359e+0 2.7224e+5
 #       -Range:  0-300
 
-1.0000 Cu++ + 1.0000 HAcetate  =  CuAcetate+ +1.0000 H+
-        -llnl_gamma           4.0    
-        log_k           -2.5252
-	-delta_H	-11.3805	kJ/mol	# Calculated enthalpy of reaction	CuAcetate+
+Cu+2 + HAcetate = CuAcetate+ + H+
+        -llnl_gamma 4
+        log_k -2.5252
+	-delta_H -11.3805 kJ/mol # Calculated enthalpy of reaction CuAcetate+
 #	Enthalpy of formation:	-103.12 kcal/mol
-        -analytic -1.4930e+001 5.1278e-004 -3.4874e+002 4.3605e+000 2.3504e+005
+        -analytic -1.493e+1 5.1278e-4 -3.4874e+2 4.3605e+0 2.3504e+5
 #       -Range:  0-300
 
-2.0000 H2O + 1.0000 HCO3- + 1.0000 Cu++  =  CuCO3(OH)2-- +3.0000 H+
-        -llnl_gamma           4.0    
-        log_k           -23.444
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	CuCO3(OH)2-2
+2 H2O + HCO3- + Cu+2 = CuCO3(OH)2-2 + 3 H+
+        -llnl_gamma 4
+        log_k -23.444
+	-delta_H 0 # Not possible to calculate enthalpy of reaction CuCO3(OH)2-2
 #	Enthalpy of formation:	-0 kcal/mol
- 
-1.0000 HCO3- + 1.0000 Cu++  =  CuCO3 +1.0000 H+
-        -llnl_gamma           3.0    
-        log_k           -3.3735
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	CuCO3
+
+HCO3- + Cu+2 = CuCO3 + H+
+        -llnl_gamma 3
+        log_k -3.3735
+	-delta_H 0 # Not possible to calculate enthalpy of reaction CuCO3
 #	Enthalpy of formation:	-0 kcal/mol
- 
-1.0000 Cu++ + 1.0000 Cl-  =  CuCl+
-        -llnl_gamma           4.0    
-        log_k           +0.4370
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	CuCl+
+
+Cu+2 + Cl- = CuCl+
+        -llnl_gamma 4
+        log_k 0.437
+	-delta_H 0 # Not possible to calculate enthalpy of reaction CuCl+
 #	Enthalpy of formation:	-0 kcal/mol
- 
-2.0000 Cl- + 1.0000 Cu++  =  CuCl2
-        -llnl_gamma           3.0    
-        log_k           +0.1585
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	CuCl2
+
+2 Cl- + Cu+2 = CuCl2
+        -llnl_gamma 3
+        log_k 0.1585
+	-delta_H 0 # Not possible to calculate enthalpy of reaction CuCl2
 #	Enthalpy of formation:	-0 kcal/mol
- 
-2.0000 Cl- + 1.0000 Cu+  =  CuCl2-
-        -llnl_gamma           4.0    
-        log_k           +4.8212
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	CuCl2-
+
+2 Cl- + Cu+ = CuCl2-
+        -llnl_gamma 4
+        log_k 4.8212
+	-delta_H 0 # Not possible to calculate enthalpy of reaction CuCl2-
 #	Enthalpy of formation:	-0 kcal/mol
- 
-3.0000 Cl- + 1.0000 Cu+  =  CuCl3--
-        -llnl_gamma           4.0    
-        log_k           +5.6289
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	CuCl3-2
+
+3 Cl- + Cu+ = CuCl3-2
+        -llnl_gamma 4
+        log_k 5.6289
+	-delta_H 0 # Not possible to calculate enthalpy of reaction CuCl3-2
 #	Enthalpy of formation:	-0 kcal/mol
- 
-4.0000 Cl- + 1.0000 Cu++  =  CuCl4--
-        -llnl_gamma           4.0    
-        log_k           -4.5681
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	CuCl4-2
+
+4 Cl- + Cu+2 = CuCl4-2
+        -llnl_gamma 4
+        log_k -4.5681
+	-delta_H 0 # Not possible to calculate enthalpy of reaction CuCl4-2
 #	Enthalpy of formation:	-0 kcal/mol
- 
-1.0000 F- + 1.0000 Cu++  =  CuF+
-        -llnl_gamma           4.0    
-        log_k           +1.2000
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	CuF+
+
+F- + Cu+2 = CuF+
+        -llnl_gamma 4
+        log_k 1.2
+	-delta_H 0 # Not possible to calculate enthalpy of reaction CuF+
 #	Enthalpy of formation:	-0 kcal/mol
- 
-1.0000 HPO4-- + 1.0000 H+ + 1.0000 Cu++  =  CuH2PO4+
-        -llnl_gamma           4.0    
-        log_k           +8.9654
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	CuH2PO4+
+
+HPO4-2 + H+ + Cu+2 = CuH2PO4+
+        -llnl_gamma 4
+        log_k 8.9654
+	-delta_H 0 # Not possible to calculate enthalpy of reaction CuH2PO4+
 #	Enthalpy of formation:	-0 kcal/mol
- 
-1.0000 HPO4-- + 1.0000 Cu++  =  CuHPO4
-        -llnl_gamma           3.0    
-        log_k           +4.0600
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	CuHPO4
+
+HPO4-2 + Cu+2 = CuHPO4
+        -llnl_gamma 3
+        log_k 4.06
+	-delta_H 0 # Not possible to calculate enthalpy of reaction CuHPO4
 #	Enthalpy of formation:	-0 kcal/mol
- 
-1.0000 NH3 + 1.0000 Cu++  =  CuNH3++
-        -llnl_gamma           4.5    
-        log_k           +4.0400
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	CuNH3+2
+
+NH3 + Cu+2 = CuNH3+2
+        -llnl_gamma 4.5
+        log_k 4.04
+	-delta_H 0 # Not possible to calculate enthalpy of reaction CuNH3+2
 #	Enthalpy of formation:	-0 kcal/mol
- 
-1.0000 NO2- + 1.0000 Cu++  =  CuNO2+
-        -llnl_gamma           4.0    
-        log_k           +2.0200
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	CuNO2+
+
+NO2- + Cu+2 = CuNO2+
+        -llnl_gamma 4
+        log_k 2.02
+	-delta_H 0 # Not possible to calculate enthalpy of reaction CuNO2+
 #	Enthalpy of formation:	-0 kcal/mol
- 
-2.0000 H2O + 1.0000 Cu++  =  CuO2-- +4.0000 H+
-        -llnl_gamma           4.0    
-        log_k           -39.4497
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	CuO2-2
+
+2 H2O + Cu+2 = CuO2-2 + 4 H+
+        -llnl_gamma 4
+        log_k -39.4497
+	-delta_H 0 # Not possible to calculate enthalpy of reaction CuO2-2
 #	Enthalpy of formation:	-0 kcal/mol
- 
-1.0000 H2O + 1.0000 Cu++  =  CuOH+ +1.0000 H+
-        -llnl_gamma           4.0    
-        log_k           -7.2875
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	CuOH+
+
+H2O + Cu+2 = CuOH+ + H+
+        -llnl_gamma 4
+        log_k -7.2875
+	-delta_H 0 # Not possible to calculate enthalpy of reaction CuOH+
 #	Enthalpy of formation:	-0 kcal/mol
- 
-1.0000 HPO4-- + 1.0000 Cu++  =  CuPO4- +1.0000 H+
-        -llnl_gamma           4.0    
-        log_k           -2.4718
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	CuPO4-
+
+HPO4-2 + Cu+2 = CuPO4- + H+
+        -llnl_gamma 4
+        log_k -2.4718
+	-delta_H 0 # Not possible to calculate enthalpy of reaction CuPO4-
 #	Enthalpy of formation:	-0 kcal/mol
- 
-1.0000 SO4-- + 1.0000 Cu++  =  CuSO4
-        -llnl_gamma           0.0    
-        log_k           +2.3600
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	CuSO4
+
+SO4-2 + Cu+2 = CuSO4
+        -llnl_gamma 0
+        log_k 2.36
+	-delta_H 0 # Not possible to calculate enthalpy of reaction CuSO4
 #	Enthalpy of formation:	-0 kcal/mol
- 
-2.0000 HAcetate + 1.0000 Dy+++  =  Dy(Acetate)2+ +2.0000 H+
-        -llnl_gamma           4.0    
-        log_k           -4.9625
-	-delta_H	-29.3298	kJ/mol	# Calculated enthalpy of reaction	Dy(Acetate)2+
+
+2 HAcetate + Dy+3 = Dy(Acetate)2+ + 2 H+
+        -llnl_gamma 4
+        log_k -4.9625
+	-delta_H -29.3298 kJ/mol # Calculated enthalpy of reaction Dy(Acetate)2+
 #	Enthalpy of formation:	-405.71 kcal/mol
-        -analytic -2.7249e+001 2.7507e-003 -1.7500e+003 7.9356e+000 6.8668e+005
+        -analytic -2.7249e+1 2.7507e-3 -1.75e+3 7.9356e+0 6.8668e+5
 #       -Range:  0-300
 
-3.0000 HAcetate + 1.0000 Dy+++  =  Dy(Acetate)3 +3.0000 H+
-        -llnl_gamma           3.0    
-        log_k           -8.3489
-	-delta_H	-49.4549	kJ/mol	# Calculated enthalpy of reaction	Dy(Acetate)3
+3 HAcetate + Dy+3 = Dy(Acetate)3 + 3 H+
+        -llnl_gamma 3
+        log_k -8.3489
+	-delta_H -49.4549 kJ/mol # Calculated enthalpy of reaction Dy(Acetate)3
 #	Enthalpy of formation:	-526.62 kcal/mol
-        -analytic -2.4199e+001 6.2065e-003 -2.8937e+003 5.0176e+000 1.0069e+006
+        -analytic -2.4199e+1 6.2065e-3 -2.8937e+3 5.0176e+0 1.0069e+6
 #       -Range:  0-300
 
-2.0000 HCO3- + 1.0000 Dy+++  =  Dy(CO3)2- +2.0000 H+
-        -llnl_gamma           4.0    
-        log_k           -7.4576
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Dy(CO3)2-
+2 HCO3- + Dy+3 = Dy(CO3)2- + 2 H+
+        -llnl_gamma 4
+        log_k -7.4576
+	-delta_H 0 # Not possible to calculate enthalpy of reaction Dy(CO3)2-
 #	Enthalpy of formation:	-0 kcal/mol
- 
-2.0000 HPO4-- + 1.0000 Dy+++  =  Dy(HPO4)2-
-        -llnl_gamma           4.0    
-        log_k           +9.8000
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Dy(HPO4)2-
+
+2 HPO4-2 + Dy+3 = Dy(HPO4)2-
+        -llnl_gamma 4
+        log_k 9.8
+	-delta_H 0 # Not possible to calculate enthalpy of reaction Dy(HPO4)2-
 #	Enthalpy of formation:	-0 kcal/mol
- 
+
 # Redundant with DyO2-
 #4.0000 H2O + 1.0000 Dy+++  =  Dy(OH)4- +4.0000 H+
-#        -llnl_gamma           4.0    
+#        -llnl_gamma           4.0
 #        log_k           -33.4803
 #	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Dy(OH)4-
 #	Enthalpy of formation:	-0 kcal/mol
- 
-2.0000 HPO4-- + 1.0000 Dy+++  =  Dy(PO4)2--- +2.0000 H+
-        -llnl_gamma           4.0    
-        log_k           -3.4437
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Dy(PO4)2-3
+
+2 HPO4-2 + Dy+3 = Dy(PO4)2-3 + 2 H+
+        -llnl_gamma 4
+        log_k -3.4437
+	-delta_H 0 # Not possible to calculate enthalpy of reaction Dy(PO4)2-3
 #	Enthalpy of formation:	-0 kcal/mol
- 
-2.0000 SO4-- + 1.0000 Dy+++  =  Dy(SO4)2-
-        -llnl_gamma           4.0    
-        log_k           +5.0000
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Dy(SO4)2-
+
+2 SO4-2 + Dy+3 = Dy(SO4)2-
+        -llnl_gamma 4
+        log_k 5
+	-delta_H 0 # Not possible to calculate enthalpy of reaction Dy(SO4)2-
 #	Enthalpy of formation:	-0 kcal/mol
- 
-1.0000 Dy+++ + 1.0000 HAcetate  =  DyAcetate++ +1.0000 H+
-        -llnl_gamma           4.5    
-        log_k           -2.1037
-	-delta_H	-14.8532	kJ/mol	# Calculated enthalpy of reaction	DyAcetate+2
+
+Dy+3 + HAcetate = DyAcetate+2 + H+
+        -llnl_gamma 4.5
+        log_k -2.1037
+	-delta_H -14.8532 kJ/mol # Calculated enthalpy of reaction DyAcetate+2
 #	Enthalpy of formation:	-286.15 kcal/mol
-        -analytic -1.3635e+001 1.7329e-003 -9.4636e+002 4.0900e+000 3.6282e+005
+        -analytic -1.3635e+1 1.7329e-3 -9.4636e+2 4.09e+0 3.6282e+5
 #       -Range:  0-300
 
-1.0000 HCO3- + 1.0000 Dy+++  =  DyCO3+ +1.0000 H+
-        -llnl_gamma           4.0    
-        log_k           -2.3324
-	-delta_H	89.1108	kJ/mol	# Calculated enthalpy of reaction	DyCO3+
+HCO3- + Dy+3 = DyCO3+ + H+
+        -llnl_gamma 4
+        log_k -2.3324
+	-delta_H 89.1108 kJ/mol # Calculated enthalpy of reaction DyCO3+
 #	Enthalpy of formation:	-310.1 kcal/mol
-        -analytic 2.3742e+002 5.4342e-002 -6.9953e+003 -9.3949e+001 -1.0922e+002
+        -analytic 2.3742e+2 5.4342e-2 -6.9953e+3 -9.3949e+1 -1.0922e+2
 #       -Range:  0-300
 
-1.0000 Dy+++ + 1.0000 Cl-  =  DyCl++
-        -llnl_gamma           4.5    
-        log_k           +0.2353
-	-delta_H	13.5269	kJ/mol	# Calculated enthalpy of reaction	DyCl+2
+Dy+3 + Cl- = DyCl+2
+        -llnl_gamma 4.5
+        log_k 0.2353
+	-delta_H 13.5269 kJ/mol # Calculated enthalpy of reaction DyCl+2
 #	Enthalpy of formation:	-203.2 kcal/mol
-        -analytic 6.9134e+001 3.7129e-002 -1.3839e+003 -3.0432e+001 -2.1615e+001
+        -analytic 6.9134e+1 3.7129e-2 -1.3839e+3 -3.0432e+1 -2.1615e+1
 #       -Range:  0-300
 
-2.0000 Cl- + 1.0000 Dy+++  =  DyCl2+
-        -llnl_gamma           4.0    
-        log_k           -0.0425
-	-delta_H	17.4305	kJ/mol	# Calculated enthalpy of reaction	DyCl2+
+2 Cl- + Dy+3 = DyCl2+
+        -llnl_gamma 4
+        log_k -0.0425
+	-delta_H 17.4305 kJ/mol # Calculated enthalpy of reaction DyCl2+
 #	Enthalpy of formation:	-242.2 kcal/mol
-        -analytic 1.8868e+002 7.7901e-002 -4.3528e+003 -7.9735e+001 -6.7978e+001
+        -analytic 1.8868e+2 7.7901e-2 -4.3528e+3 -7.9735e+1 -6.7978e+1
 #       -Range:  0-300
 
-3.0000 Cl- + 1.0000 Dy+++  =  DyCl3
-        -llnl_gamma           3.0    
-        log_k           -0.4669
-	-delta_H	8.78222	kJ/mol	# Calculated enthalpy of reaction	DyCl3
+3 Cl- + Dy+3 = DyCl3
+        -llnl_gamma 3
+        log_k -0.4669
+	-delta_H 8.78222 kJ/mol # Calculated enthalpy of reaction DyCl3
 #	Enthalpy of formation:	-284.2 kcal/mol
-        -analytic 3.6761e+002 1.2471e-001 -9.0651e+003 -1.5147e+002 -1.4156e+002
+        -analytic 3.6761e+2 1.2471e-1 -9.0651e+3 -1.5147e+2 -1.4156e+2
 #       -Range:  0-300
 
-4.0000 Cl- + 1.0000 Dy+++  =  DyCl4-
-        -llnl_gamma           4.0    
-        log_k           -0.8913
-	-delta_H	-14.0917	kJ/mol	# Calculated enthalpy of reaction	DyCl4-
+4 Cl- + Dy+3 = DyCl4-
+        -llnl_gamma 4
+        log_k -0.8913
+	-delta_H -14.0917 kJ/mol # Calculated enthalpy of reaction DyCl4-
 #	Enthalpy of formation:	-329.6 kcal/mol
-        -analytic 3.9134e+002 1.2288e-001 -9.2351e+003 -1.6078e+002 -1.4422e+002
+        -analytic 3.9134e+2 1.2288e-1 -9.2351e+3 -1.6078e+2 -1.4422e+2
 #       -Range:  0-300
 
-1.0000 F- + 1.0000 Dy+++  =  DyF++
-        -llnl_gamma           4.5    
-        log_k           +4.6619
-	-delta_H	23.2212	kJ/mol	# Calculated enthalpy of reaction	DyF+2
+F- + Dy+3 = DyF+2
+        -llnl_gamma 4.5
+        log_k 4.6619
+	-delta_H 23.2212 kJ/mol # Calculated enthalpy of reaction DyF+2
 #	Enthalpy of formation:	-241.1 kcal/mol
-        -analytic 9.1120e+001 4.1193e-002 -2.3302e+003 -3.6734e+001 -3.6388e+001
+        -analytic 9.112e+1 4.1193e-2 -2.3302e+3 -3.6734e+1 -3.6388e+1
 #       -Range:  0-300
 
-2.0000 F- + 1.0000 Dy+++  =  DyF2+
-        -llnl_gamma           4.0    
-        log_k           +8.1510
-	-delta_H	12.552	kJ/mol	# Calculated enthalpy of reaction	DyF2+
+2 F- + Dy+3 = DyF2+
+        -llnl_gamma 4
+        log_k 8.151
+	-delta_H 12.552 kJ/mol # Calculated enthalpy of reaction DyF2+
 #	Enthalpy of formation:	-323.8 kcal/mol
-        -analytic 2.1325e+002 8.2483e-002 -4.5864e+003 -8.6587e+001 -7.1629e+001
+        -analytic 2.1325e+2 8.2483e-2 -4.5864e+3 -8.6587e+1 -7.1629e+1
 #       -Range:  0-300
 
-3.0000 F- + 1.0000 Dy+++  =  DyF3
-        -llnl_gamma           3.0    
-        log_k           +10.7605
-	-delta_H	-11.9244	kJ/mol	# Calculated enthalpy of reaction	DyF3
+3 F- + Dy+3 = DyF3
+        -llnl_gamma 3
+        log_k 10.7605
+	-delta_H -11.9244 kJ/mol # Calculated enthalpy of reaction DyF3
 #	Enthalpy of formation:	-409.8 kcal/mol
-        -analytic 3.9766e+002 1.3143e-001 -8.5607e+003 -1.6056e+002 -1.3370e+002
+        -analytic 3.9766e+2 1.3143e-1 -8.5607e+3 -1.6056e+2 -1.337e+2
 #       -Range:  0-300
 
-4.0000 F- + 1.0000 Dy+++  =  DyF4-
-        -llnl_gamma           4.0    
-        log_k           +12.8569
-	-delta_H	-57.3208	kJ/mol	# Calculated enthalpy of reaction	DyF4-
+4 F- + Dy+3 = DyF4-
+        -llnl_gamma 4
+        log_k 12.8569
+	-delta_H -57.3208 kJ/mol # Calculated enthalpy of reaction DyF4-
 #	Enthalpy of formation:	-500.8 kcal/mol
-        -analytic 4.1672e+002 1.2922e-001 -7.4445e+003 -1.6867e+002 -1.1629e+002
+        -analytic 4.1672e+2 1.2922e-1 -7.4445e+3 -1.6867e+2 -1.1629e+2
 #       -Range:  0-300
 
-1.0000 HPO4-- + 1.0000 H+ + 1.0000 Dy+++  =  DyH2PO4++
-        -llnl_gamma           4.5    
-        log_k           +9.3751
-	-delta_H	-18.3468	kJ/mol	# Calculated enthalpy of reaction	DyH2PO4+2
+HPO4-2 + H+ + Dy+3 = DyH2PO4+2
+        -llnl_gamma 4.5
+        log_k 9.3751
+	-delta_H -18.3468 kJ/mol # Calculated enthalpy of reaction DyH2PO4+2
 #	Enthalpy of formation:	-479.7 kcal/mol
-        -analytic 9.8183e+001 6.2578e-002 7.1784e+002 -4.4383e+001 1.1172e+001
+        -analytic 9.8183e+1 6.2578e-2 7.1784e+2 -4.4383e+1 1.1172e+1
 #       -Range:  0-300
 
-1.0000 HCO3- + 1.0000 Dy+++  =  DyHCO3++
-        -llnl_gamma           4.5    
-        log_k           +1.6991
-	-delta_H	7.10443	kJ/mol	# Calculated enthalpy of reaction	DyHCO3+2
+HCO3- + Dy+3 = DyHCO3+2
+        -llnl_gamma 4.5
+        log_k 1.6991
+	-delta_H 7.10443 kJ/mol # Calculated enthalpy of reaction DyHCO3+2
 #	Enthalpy of formation:	-329.7 kcal/mol
-        -analytic 2.8465e+001 3.0703e-002 3.9229e+002 -1.5036e+001 6.1127e+000
+        -analytic 2.8465e+1 3.0703e-2 3.9229e+2 -1.5036e+1 6.1127e+0
 #       -Range:  0-300
 
-1.0000 HPO4-- + 1.0000 Dy+++  =  DyHPO4+
-        -llnl_gamma           4.0    
-        log_k           +5.8000
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	DyHPO4+
+HPO4-2 + Dy+3 = DyHPO4+
+        -llnl_gamma 4
+        log_k 5.8
+	-delta_H 0 # Not possible to calculate enthalpy of reaction DyHPO4+
 #	Enthalpy of formation:	-0 kcal/mol
- 
-1.0000 NO3- + 1.0000 Dy+++  =  DyNO3++
-        -llnl_gamma           4.5    
-        log_k           +0.1415
-	-delta_H	-30.4219	kJ/mol	# Calculated enthalpy of reaction	DyNO3+2
+
+NO3- + Dy+3 = DyNO3+2
+        -llnl_gamma 4.5
+        log_k 0.1415
+	-delta_H -30.4219 kJ/mol # Calculated enthalpy of reaction DyNO3+2
 #	Enthalpy of formation:	-223.2 kcal/mol
-        -analytic 6.4353e+000 2.4556e-002 2.5866e+003 -8.9975e+000 4.0359e+001
+        -analytic 6.4353e+0 2.4556e-2 2.5866e+3 -8.9975e+0 4.0359e+1
 #       -Range:  0-300
 
-1.0000 H2O + 1.0000 Dy+++  =  DyO+ +2.0000 H+
-        -llnl_gamma           4.0    
-        log_k           -16.1171
-	-delta_H	108.018	kJ/mol	# Calculated enthalpy of reaction	DyO+
+H2O + Dy+3 = DyO+ + 2 H+
+        -llnl_gamma 4
+        log_k -16.1171
+	-delta_H 108.018 kJ/mol # Calculated enthalpy of reaction DyO+
 #	Enthalpy of formation:	-209 kcal/mol
-        -analytic 1.9069e+002 3.0358e-002 -1.3796e+004 -6.8532e+001 -2.1532e+002
+        -analytic 1.9069e+2 3.0358e-2 -1.3796e+4 -6.8532e+1 -2.1532e+2
 #       -Range:  0-300
 
-2.0000 H2O + 1.0000 Dy+++  =  DyO2- +4.0000 H+
-        -llnl_gamma           4.0    
-        log_k           -33.4804
-	-delta_H	273.776	kJ/mol	# Calculated enthalpy of reaction	DyO2-
+2 H2O + Dy+3 = DyO2- + 4 H+
+        -llnl_gamma 4
+        log_k -33.4804
+	-delta_H 273.776 kJ/mol # Calculated enthalpy of reaction DyO2-
 #	Enthalpy of formation:	-237.7 kcal/mol
-        -analytic 7.7395e+001 4.4204e-004 -1.3570e+004 -2.4546e+001 -4.2320e+005
+        -analytic 7.7395e+1 4.4204e-4 -1.357e+4 -2.4546e+1 -4.232e+5
 #       -Range:  0-300
 
-2.0000 H2O + 1.0000 Dy+++  =  DyO2H +3.0000 H+
-        -llnl_gamma           3.0    
-        log_k           -24.8309
-	-delta_H	217.71	kJ/mol	# Calculated enthalpy of reaction	DyO2H
+2 H2O + Dy+3 = DyO2H + 3 H+
+        -llnl_gamma 3
+        log_k -24.8309
+	-delta_H 217.71 kJ/mol # Calculated enthalpy of reaction DyO2H
 #	Enthalpy of formation:	-251.1 kcal/mol
-        -analytic 3.3576e+002 4.6004e-002 -2.2868e+004 -1.2027e+002 -3.5693e+002
+        -analytic 3.3576e+2 4.6004e-2 -2.2868e+4 -1.2027e+2 -3.5693e+2
 #       -Range:  0-300
 
-1.0000 H2O + 1.0000 Dy+++  =  DyOH++ +1.0000 H+
-        -llnl_gamma           4.5    
-        log_k           -7.8342
-	-delta_H	76.6383	kJ/mol	# Calculated enthalpy of reaction	DyOH+2
+H2O + Dy+3 = DyOH+2 + H+
+        -llnl_gamma 4.5
+        log_k -7.8342
+	-delta_H 76.6383 kJ/mol # Calculated enthalpy of reaction DyOH+2
 #	Enthalpy of formation:	-216.5 kcal/mol
-        -analytic 7.0856e+001 1.2473e-002 -6.2419e+003 -2.4841e+001 -9.7420e+001
+        -analytic 7.0856e+1 1.2473e-2 -6.2419e+3 -2.4841e+1 -9.742e+1
 #       -Range:  0-300
 
-1.0000 HPO4-- + 1.0000 Dy+++  =  DyPO4 +1.0000 H+
-        -llnl_gamma           3.0    
-        log_k           +0.1782
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	DyPO4
+HPO4-2 + Dy+3 = DyPO4 + H+
+        -llnl_gamma 3
+        log_k 0.1782
+	-delta_H 0 # Not possible to calculate enthalpy of reaction DyPO4
 #	Enthalpy of formation:	-0 kcal/mol
- 
-1.0000 SO4-- + 1.0000 Dy+++  =  DySO4+
-        -llnl_gamma           4.0    
-        log_k           +3.6430
-	-delta_H	20.5016	kJ/mol	# Calculated enthalpy of reaction	DySO4+
+
+SO4-2 + Dy+3 = DySO4+
+        -llnl_gamma 4
+        log_k 3.643
+	-delta_H 20.5016 kJ/mol # Calculated enthalpy of reaction DySO4+
 #	Enthalpy of formation:	-379 kcal/mol
-        -analytic 3.0672e+002 8.6459e-002 -9.0386e+003 -1.2063e+002 -1.4113e+002
+        -analytic 3.0672e+2 8.6459e-2 -9.0386e+3 -1.2063e+2 -1.4113e+2
 #       -Range:  0-300
 
-2.0000 HAcetate + 1.0000 Er+++  =  Er(Acetate)2+ +2.0000 H+
-        -llnl_gamma           4.0    
-        log_k           -4.9844
-	-delta_H	-32.8026	kJ/mol	# Calculated enthalpy of reaction	Er(Acetate)2+
+2 HAcetate + Er+3 = Er(Acetate)2+ + 2 H+
+        -llnl_gamma 4
+        log_k -4.9844
+	-delta_H -32.8026 kJ/mol # Calculated enthalpy of reaction Er(Acetate)2+
 #	Enthalpy of formation:	-408.54 kcal/mol
-        -analytic -3.1458e+001 1.4715e-003 -1.0556e+003 9.1586e+000 6.1669e+005
+        -analytic -3.1458e+1 1.4715e-3 -1.0556e+3 9.1586e+0 6.1669e+5
 #       -Range:  0-300
 
-3.0000 HAcetate + 1.0000 Er+++  =  Er(Acetate)3 +3.0000 H+
-        -llnl_gamma           3.0    
-        log_k           -8.3783
-	-delta_H	-55.187	kJ/mol	# Calculated enthalpy of reaction	Er(Acetate)3
+3 HAcetate + Er+3 = Er(Acetate)3 + 3 H+
+        -llnl_gamma 3
+        log_k -8.3783
+	-delta_H -55.187 kJ/mol # Calculated enthalpy of reaction Er(Acetate)3
 #	Enthalpy of formation:	-529.99 kcal/mol
-        -analytic -2.1575e+001 5.9740e-003 -2.0489e+003 3.3624e+000 8.8933e+005
+        -analytic -2.1575e+1 5.974e-3 -2.0489e+3 3.3624e+0 8.8933e+5
 #       -Range:  0-300
 
-2.0000 HCO3- + 1.0000 Er+++  =  Er(CO3)2- +2.0000 H+
-        -llnl_gamma           4.0    
-        log_k           -7.2576
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Er(CO3)2-
+2 HCO3- + Er+3 = Er(CO3)2- + 2 H+
+        -llnl_gamma 4
+        log_k -7.2576
+	-delta_H 0 # Not possible to calculate enthalpy of reaction Er(CO3)2-
 #	Enthalpy of formation:	-0 kcal/mol
- 
-2.0000 HPO4-- + 1.0000 Er+++  =  Er(HPO4)2-
-        -llnl_gamma           4.0    
-        log_k           +10.0000
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Er(HPO4)2-
+
+2 HPO4-2 + Er+3 = Er(HPO4)2-
+        -llnl_gamma 4
+        log_k 10
+	-delta_H 0 # Not possible to calculate enthalpy of reaction Er(HPO4)2-
 #	Enthalpy of formation:	-0 kcal/mol
- 
+
 # Redundant with ErO2-
 #4.0000 H2O + 1.0000 Er+++  =  Er(OH)4- +4.0000 H+
-#        -llnl_gamma           4.0    
+#        -llnl_gamma           4.0
 #        log_k           -32.5803
 #	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Er(OH)4-
 #	Enthalpy of formation:	-0 kcal/mol
- 
-2.0000 HPO4-- + 1.0000 Er+++  =  Er(PO4)2--- +2.0000 H+
-        -llnl_gamma           4.0    
-        log_k           -3.2437
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Er(PO4)2-3
+
+2 HPO4-2 + Er+3 = Er(PO4)2-3 + 2 H+
+        -llnl_gamma 4
+        log_k -3.2437
+	-delta_H 0 # Not possible to calculate enthalpy of reaction Er(PO4)2-3
 #	Enthalpy of formation:	-0 kcal/mol
- 
-2.0000 SO4-- + 1.0000 Er+++  =  Er(SO4)2-
-        -llnl_gamma           4.0    
-        log_k           +5.0000
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Er(SO4)2-
+
+2 SO4-2 + Er+3 = Er(SO4)2-
+        -llnl_gamma 4
+        log_k 5
+	-delta_H 0 # Not possible to calculate enthalpy of reaction Er(SO4)2-
 #	Enthalpy of formation:	-0 kcal/mol
- 
-1.0000 Er+++ + 1.0000 HAcetate  =  ErAcetate++ +1.0000 H+
-        -llnl_gamma           4.5    
-        log_k           -2.1184
-	-delta_H	-16.4013	kJ/mol	# Calculated enthalpy of reaction	ErAcetate+2
+
+Er+3 + HAcetate = ErAcetate+2 + H+
+        -llnl_gamma 4.5
+        log_k -2.1184
+	-delta_H -16.4013 kJ/mol # Calculated enthalpy of reaction ErAcetate+2
 #	Enthalpy of formation:	-288.52 kcal/mol
-        -analytic -1.2519e+001 1.5558e-003 -8.5344e+002 3.5918e+000 3.4888e+005
+        -analytic -1.2519e+1 1.5558e-3 -8.5344e+2 3.5918e+0 3.4888e+5
 #       -Range:  0-300
 
-1.0000 HCO3- + 1.0000 Er+++  =  ErCO3+ +1.0000 H+
-        -llnl_gamma           4.0    
-        log_k           -2.1858
-	-delta_H	87.0188	kJ/mol	# Calculated enthalpy of reaction	ErCO3+
+HCO3- + Er+3 = ErCO3+ + H+
+        -llnl_gamma 4
+        log_k -2.1858
+	-delta_H 87.0188 kJ/mol # Calculated enthalpy of reaction ErCO3+
 #	Enthalpy of formation:	-312.6 kcal/mol
-        -analytic 2.3838e+002 5.4549e-002 -6.9433e+003 -9.4373e+001 -1.0841e+002
+        -analytic 2.3838e+2 5.4549e-2 -6.9433e+3 -9.4373e+1 -1.0841e+2
 #       -Range:  0-300
 
-1.0000 Er+++ + 1.0000 Cl-  =  ErCl++
-        -llnl_gamma           4.5    
-        log_k           +0.3086
-	-delta_H	12.6901	kJ/mol	# Calculated enthalpy of reaction	ErCl+2
+Er+3 + Cl- = ErCl+2
+        -llnl_gamma 4.5
+        log_k 0.3086
+	-delta_H 12.6901 kJ/mol # Calculated enthalpy of reaction ErCl+2
 #	Enthalpy of formation:	-205.4 kcal/mol
-        -analytic 7.4113e+001 3.7462e-002 -1.5300e+003 -3.2257e+001 -2.3896e+001
+        -analytic 7.4113e+1 3.7462e-2 -1.53e+3 -3.2257e+1 -2.3896e+1
 #       -Range:  0-300
 
-2.0000 Cl- + 1.0000 Er+++  =  ErCl2+
-        -llnl_gamma           4.0    
-        log_k           -0.0425
-	-delta_H	15.3385	kJ/mol	# Calculated enthalpy of reaction	ErCl2+
+2 Cl- + Er+3 = ErCl2+
+        -llnl_gamma 4
+        log_k -0.0425
+	-delta_H 15.3385 kJ/mol # Calculated enthalpy of reaction ErCl2+
 #	Enthalpy of formation:	-244.7 kcal/mol
-        -analytic 2.0259e+002 7.8907e-002 -4.8271e+003 -8.4835e+001 -7.5382e+001
+        -analytic 2.0259e+2 7.8907e-2 -4.8271e+3 -8.4835e+1 -7.5382e+1
 #       -Range:  0-300
 
-3.0000 Cl- + 1.0000 Er+++  =  ErCl3
-        -llnl_gamma           3.0    
-        log_k           -0.4669
-	-delta_H	5.01662	kJ/mol	# Calculated enthalpy of reaction	ErCl3
+3 Cl- + Er+3 = ErCl3
+        -llnl_gamma 3
+        log_k -0.4669
+	-delta_H 5.01662 kJ/mol # Calculated enthalpy of reaction ErCl3
 #	Enthalpy of formation:	-287.1 kcal/mol
-        -analytic 3.9721e+002 1.2757e-001 -1.0045e+004 -1.6244e+002 -1.5686e+002
+        -analytic 3.9721e+2 1.2757e-1 -1.0045e+4 -1.6244e+2 -1.5686e+2
 #       -Range:  0-300
 
-4.0000 Cl- + 1.0000 Er+++  =  ErCl4-
-        -llnl_gamma           4.0    
-        log_k           -0.8913
-	-delta_H	-20.7861	kJ/mol	# Calculated enthalpy of reaction	ErCl4-
+4 Cl- + Er+3 = ErCl4-
+        -llnl_gamma 4
+        log_k -0.8913
+	-delta_H -20.7861 kJ/mol # Calculated enthalpy of reaction ErCl4-
 #	Enthalpy of formation:	-333.2 kcal/mol
-        -analytic 4.3471e+002 1.2627e-001 -1.0669e+004 -1.7677e+002 -1.6660e+002
+        -analytic 4.3471e+2 1.2627e-1 -1.0669e+4 -1.7677e+2 -1.666e+2
 #       -Range:  0-300
 
-1.0000 F- + 1.0000 Er+++  =  ErF++
-        -llnl_gamma           4.5    
-        log_k           +4.7352
-	-delta_H	24.058	kJ/mol	# Calculated enthalpy of reaction	ErF+2
+F- + Er+3 = ErF+2
+        -llnl_gamma 4.5
+        log_k 4.7352
+	-delta_H 24.058 kJ/mol # Calculated enthalpy of reaction ErF+2
 #	Enthalpy of formation:	-242.9 kcal/mol
-        -analytic 9.7079e+001 4.1707e-002 -2.6028e+003 -3.8805e+001 -4.0643e+001
+        -analytic 9.7079e+1 4.1707e-2 -2.6028e+3 -3.8805e+1 -4.0643e+1
 #       -Range:  0-300
 
-2.0000 F- + 1.0000 Er+++  =  ErF2+
-        -llnl_gamma           4.0    
-        log_k           +8.2976
-	-delta_H	12.9704	kJ/mol	# Calculated enthalpy of reaction	ErF2+
+2 F- + Er+3 = ErF2+
+        -llnl_gamma 4
+        log_k 8.2976
+	-delta_H 12.9704 kJ/mol # Calculated enthalpy of reaction ErF2+
 #	Enthalpy of formation:	-325.7 kcal/mol
-        -analytic 2.2892e+002 8.3842e-002 -5.2174e+003 -9.2172e+001 -8.1481e+001
+        -analytic 2.2892e+2 8.3842e-2 -5.2174e+3 -9.2172e+1 -8.1481e+1
 #       -Range:  0-300
 
-3.0000 F- + 1.0000 Er+++  =  ErF3
-        -llnl_gamma           3.0    
-        log_k           +10.9071
-	-delta_H	-12.3428	kJ/mol	# Calculated enthalpy of reaction	ErF3
+3 F- + Er+3 = ErF3
+        -llnl_gamma 3
+        log_k 10.9071
+	-delta_H -12.3428 kJ/mol # Calculated enthalpy of reaction ErF3
 #	Enthalpy of formation:	-411.9 kcal/mol
-        -analytic 4.2782e+002 1.3425e-001 -9.7064e+003 -1.7148e+002 -1.5158e+002
+        -analytic 4.2782e+2 1.3425e-1 -9.7064e+3 -1.7148e+2 -1.5158e+2
 #       -Range:  0-300
 
-4.0000 F- + 1.0000 Er+++  =  ErF4-
-        -llnl_gamma           4.0    
-        log_k           +13.0768
-	-delta_H	-60.2496	kJ/mol	# Calculated enthalpy of reaction	ErF4-
+4 F- + Er+3 = ErF4-
+        -llnl_gamma 4
+        log_k 13.0768
+	-delta_H -60.2496 kJ/mol # Calculated enthalpy of reaction ErF4-
 #	Enthalpy of formation:	-503.5 kcal/mol
-        -analytic 4.6524e+002 1.3372e-001 -9.1895e+003 -1.8636e+002 -1.4353e+002
+        -analytic 4.6524e+2 1.3372e-1 -9.1895e+3 -1.8636e+2 -1.4353e+2
 #       -Range:  0-300
 
-1.0000 HPO4-- + 1.0000 H+ + 1.0000 Er+++  =  ErH2PO4++
-        -llnl_gamma           4.5    
-        log_k           +9.4484
-	-delta_H	-20.4388	kJ/mol	# Calculated enthalpy of reaction	ErH2PO4+2
+HPO4-2 + H+ + Er+3 = ErH2PO4+2
+        -llnl_gamma 4.5
+        log_k 9.4484
+	-delta_H -20.4388 kJ/mol # Calculated enthalpy of reaction ErH2PO4+2
 #	Enthalpy of formation:	-482.2 kcal/mol
-        -analytic 1.0254e+002 6.2786e-002 6.3590e+002 -4.6029e+001 9.8920e+000
+        -analytic 1.0254e+2 6.2786e-2 6.359e+2 -4.6029e+1 9.892e+0
 #       -Range:  0-300
 
-1.0000 HCO3- + 1.0000 Er+++  =  ErHCO3++
-        -llnl_gamma           4.5    
-        log_k           +1.7724
-	-delta_H	5.01243	kJ/mol	# Calculated enthalpy of reaction	ErHCO3+2
+HCO3- + Er+3 = ErHCO3+2
+        -llnl_gamma 4.5
+        log_k 1.7724
+	-delta_H 5.01243 kJ/mol # Calculated enthalpy of reaction ErHCO3+2
 #	Enthalpy of formation:	-332.2 kcal/mol
-        -analytic 3.2450e+001 3.0822e-002 3.1601e+002 -1.6528e+001 4.9212e+000
+        -analytic 3.245e+1 3.0822e-2 3.1601e+2 -1.6528e+1 4.9212e+0
 #       -Range:  0-300
 
-1.0000 HPO4-- + 1.0000 Er+++  =  ErHPO4+
-        -llnl_gamma           4.0    
-        log_k           +5.9000
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	ErHPO4+
+HPO4-2 + Er+3 = ErHPO4+
+        -llnl_gamma 4
+        log_k 5.9
+	-delta_H 0 # Not possible to calculate enthalpy of reaction ErHPO4+
 #	Enthalpy of formation:	-0 kcal/mol
- 
-1.0000 NO3- + 1.0000 Er+++  =  ErNO3++
-        -llnl_gamma           4.5    
-        log_k           +0.1415
-	-delta_H	-33.7691	kJ/mol	# Calculated enthalpy of reaction	ErNO3+2
+
+NO3- + Er+3 = ErNO3+2
+        -llnl_gamma 4.5
+        log_k 0.1415
+	-delta_H -33.7691 kJ/mol # Calculated enthalpy of reaction ErNO3+2
 #	Enthalpy of formation:	-226 kcal/mol
-        -analytic 1.0381e+001 2.4710e-002 2.5752e+003 -1.0596e+001 4.0181e+001
+        -analytic 1.0381e+1 2.471e-2 2.5752e+3 -1.0596e+1 4.0181e+1
 #       -Range:  0-300
 
-1.0000 H2O + 1.0000 Er+++  =  ErO+ +2.0000 H+
-        -llnl_gamma           4.0    
-        log_k           -15.9705
-	-delta_H	105.508	kJ/mol	# Calculated enthalpy of reaction	ErO+
+H2O + Er+3 = ErO+ + 2 H+
+        -llnl_gamma 4
+        log_k -15.9705
+	-delta_H 105.508 kJ/mol # Calculated enthalpy of reaction ErO+
 #	Enthalpy of formation:	-211.6 kcal/mol
-        -analytic 1.7556e+002 2.8655e-002 -1.3134e+004 -6.3050e+001 -2.0499e+002
+        -analytic 1.7556e+2 2.8655e-2 -1.3134e+4 -6.305e+1 -2.0499e+2
 #       -Range:  0-300
 
-2.0000 H2O + 1.0000 Er+++  =  ErO2- +4.0000 H+
-        -llnl_gamma           4.0    
-        log_k           -32.6008
-	-delta_H	266.245	kJ/mol	# Calculated enthalpy of reaction	ErO2-
+2 H2O + Er+3 = ErO2- + 4 H+
+        -llnl_gamma 4
+        log_k -32.6008
+	-delta_H 266.245 kJ/mol # Calculated enthalpy of reaction ErO2-
 #	Enthalpy of formation:	-241.5 kcal/mol
-        -analytic 1.4987e+002 9.1241e-003 -1.8521e+004 -4.9740e+001 -2.8905e+002
+        -analytic 1.4987e+2 9.1241e-3 -1.8521e+4 -4.974e+1 -2.8905e+2
 #       -Range:  0-300
 
-2.0000 H2O + 1.0000 Er+++  =  ErO2H +3.0000 H+
-        -llnl_gamma           3.0    
-        log_k           -24.3178
-	-delta_H	212.689	kJ/mol	# Calculated enthalpy of reaction	ErO2H
+2 H2O + Er+3 = ErO2H + 3 H+
+        -llnl_gamma 3
+        log_k -24.3178
+	-delta_H 212.689 kJ/mol # Calculated enthalpy of reaction ErO2H
 #	Enthalpy of formation:	-254.3 kcal/mol
-        -analytic 3.1493e+002 4.4381e-002 -2.1821e+004 -1.1287e+002 -3.4059e+002
+        -analytic 3.1493e+2 4.4381e-2 -2.1821e+4 -1.1287e+2 -3.4059e+2
 #       -Range:  0-300
 
-1.0000 H2O + 1.0000 Er+++  =  ErOH++ +1.0000 H+
-        -llnl_gamma           4.5    
-        log_k           -7.7609
-	-delta_H	74.5463	kJ/mol	# Calculated enthalpy of reaction	ErOH+2
+H2O + Er+3 = ErOH+2 + H+
+        -llnl_gamma 4.5
+        log_k -7.7609
+	-delta_H 74.5463 kJ/mol # Calculated enthalpy of reaction ErOH+2
 #	Enthalpy of formation:	-219 kcal/mol
-        -analytic 5.7142e+001 1.0986e-002 -5.6684e+003 -1.9867e+001 -8.8467e+001
+        -analytic 5.7142e+1 1.0986e-2 -5.6684e+3 -1.9867e+1 -8.8467e+1
 #       -Range:  0-300
 
-1.0000 HPO4-- + 1.0000 Er+++  =  ErPO4 +1.0000 H+
-        -llnl_gamma           3.0    
-        log_k           +0.3782
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	ErPO4
+HPO4-2 + Er+3 = ErPO4 + H+
+        -llnl_gamma 3
+        log_k 0.3782
+	-delta_H 0 # Not possible to calculate enthalpy of reaction ErPO4
 #	Enthalpy of formation:	-0 kcal/mol
- 
-1.0000 SO4-- + 1.0000 Er+++  =  ErSO4+
-        -llnl_gamma           4.0    
-        log_k           +3.5697
-	-delta_H	20.3008	kJ/mol	# Calculated enthalpy of reaction	ErSO4+
+
+SO4-2 + Er+3 = ErSO4+
+        -llnl_gamma 4
+        log_k 3.5697
+	-delta_H 20.3008 kJ/mol # Calculated enthalpy of reaction ErSO4+
 #	Enthalpy of formation:	-381.048 kcal/mol
-        -analytic 3.0363e+002 8.5667e-002 -8.9667e+003 -1.1942e+002 -1.4001e+002
+        -analytic 3.0363e+2 8.5667e-2 -8.9667e+3 -1.1942e+2 -1.4001e+2
 #       -Range:  0-300
 
-2.0000 HAcetate + 1.0000 Eu+++  =  Eu(Acetate)2+ +2.0000 H+
-        -llnl_gamma           4.0    
-        log_k           -4.6912
-	-delta_H	-28.3257	kJ/mol	# Calculated enthalpy of reaction	Eu(Acetate)2+
+2 HAcetate + Eu+3 = Eu(Acetate)2+ + 2 H+
+        -llnl_gamma 4
+        log_k -4.6912
+	-delta_H -28.3257 kJ/mol # Calculated enthalpy of reaction Eu(Acetate)2+
 #	Enthalpy of formation:	-383.67 kcal/mol
-        -analytic -2.7589e+001 1.5772e-003 -1.1008e+003 7.9899e+000 5.6652e+005
+        -analytic -2.7589e+1 1.5772e-3 -1.1008e+3 7.9899e+0 5.6652e+5
 #       -Range:  0-300
 
-3.0000 HAcetate + 1.0000 Eu+++  =  Eu(Acetate)3 +3.0000 H+
-        -llnl_gamma           3.0    
-        log_k           -7.9824
-	-delta_H	-47.3629	kJ/mol	# Calculated enthalpy of reaction	Eu(Acetate)3
+3 HAcetate + Eu+3 = Eu(Acetate)3 + 3 H+
+        -llnl_gamma 3
+        log_k -7.9824
+	-delta_H -47.3629 kJ/mol # Calculated enthalpy of reaction Eu(Acetate)3
 #	Enthalpy of formation:	-504.32 kcal/mol
-        -analytic -3.7470e+001 1.9276e-003 -1.0318e+003 9.7078e+000 7.4558e+005
+        -analytic -3.747e+1 1.9276e-3 -1.0318e+3 9.7078e+0 7.4558e+5
 #       -Range:  0-300
 
-2.0000 HCO3- + 1.0000 Eu+++  =  Eu(CO3)2- +2.0000 H+
-        -llnl_gamma           4.0    
-        log_k           -8.3993
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Eu(CO3)2-
+2 HCO3- + Eu+3 = Eu(CO3)2- + 2 H+
+        -llnl_gamma 4
+        log_k -8.3993
+	-delta_H 0 # Not possible to calculate enthalpy of reaction Eu(CO3)2-
 #	Enthalpy of formation:	-0 kcal/mol
- 
-3.0000 HCO3- + 1.0000 Eu+++  =  Eu(CO3)3--- +3.0000 H+
-        -llnl_gamma           4.0    
-        log_k           -16.8155
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Eu(CO3)3-3
+
+3 HCO3- + Eu+3 = Eu(CO3)3-3 + 3 H+
+        -llnl_gamma 4
+        log_k -16.8155
+	-delta_H 0 # Not possible to calculate enthalpy of reaction Eu(CO3)3-3
 #	Enthalpy of formation:	-0 kcal/mol
- 
-2.0000 HPO4-- + 1.0000 Eu+++  =  Eu(HPO4)2-
-        -llnl_gamma           4.0    
-        log_k           +9.6000
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Eu(HPO4)2-
+
+2 HPO4-2 + Eu+3 = Eu(HPO4)2-
+        -llnl_gamma 4
+        log_k 9.6
+	-delta_H 0 # Not possible to calculate enthalpy of reaction Eu(HPO4)2-
 #	Enthalpy of formation:	-0 kcal/mol
- 
+
 # Redundant with EuO+
 #2.0000 H2O + 1.0000 Eu+++  =  Eu(OH)2+ +2.0000 H+
-#        -llnl_gamma           4.0    
+#        -llnl_gamma           4.0
 #        log_k           -14.8609
 #	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Eu(OH)2+
 ##	Enthalpy of formation:	-0 kcal/mol
- 
-2.0000 H2O + 1.0000 HCO3- + 1.0000 Eu+++  =  Eu(OH)2CO3- +3.0000 H+
-        -llnl_gamma           4.0    
-        log_k           -17.8462
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Eu(OH)2CO3-
+
+2 H2O + HCO3- + Eu+3 = Eu(OH)2CO3- + 3 H+
+        -llnl_gamma 4
+        log_k -17.8462
+	-delta_H 0 # Not possible to calculate enthalpy of reaction Eu(OH)2CO3-
 #	Enthalpy of formation:	-0 kcal/mol
- 
+
 # Redundant with EuO2H
 #3.0000 H2O + 1.0000 Eu+++  =  Eu(OH)3 +3.0000 H+
-#        -llnl_gamma           3.0    
+#        -llnl_gamma           3.0
 #        log_k           -24.1253
 #	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Eu(OH)3
 ##	Enthalpy of formation:	-0 kcal/mol
- 
+
 # Redundant with EuO2-
 #4.0000 H2O + 1.0000 Eu+++  =  Eu(OH)4- +4.0000 H+
-#        -llnl_gamma           4.0    
+#        -llnl_gamma           4.0
 #        log_k           -36.5958
 #	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Eu(OH)4-
 ##	Enthalpy of formation:	-0 kcal/mol
- 
-2.0000 HPO4-- + 1.0000 Eu+++  =  Eu(PO4)2--- +2.0000 H+
-        -llnl_gamma           4.0    
-        log_k           -3.9837
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Eu(PO4)2-3
+
+2 HPO4-2 + Eu+3 = Eu(PO4)2-3 + 2 H+
+        -llnl_gamma 4
+        log_k -3.9837
+	-delta_H 0 # Not possible to calculate enthalpy of reaction Eu(PO4)2-3
 #	Enthalpy of formation:	-0 kcal/mol
- 
-2.0000 SO4-- + 1.0000 Eu+++  =  Eu(SO4)2-
-        -llnl_gamma           4.0    
-        log_k           +5.4693
-	-delta_H	25.627	kJ/mol	# Calculated enthalpy of reaction	Eu(SO4)2-
+
+2 SO4-2 + Eu+3 = Eu(SO4)2-
+        -llnl_gamma 4
+        log_k 5.4693
+	-delta_H 25.627 kJ/mol # Calculated enthalpy of reaction Eu(SO4)2-
 #	Enthalpy of formation:	-2399 kJ/mol
-        -analytic 4.5178e+002 1.2285e-001 -1.3400e+004 -1.7697e+002 -2.0922e+002
+        -analytic 4.5178e+2 1.2285e-1 -1.34e+4 -1.7697e+2 -2.0922e+2
 #       -Range:  0-300
 
-2.0000 H2O + 2.0000 Eu+++  =  Eu2(OH)2++++ +2.0000 H+
-        -llnl_gamma           5.5    
-        log_k           -6.9182
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Eu2(OH)2+4
+2 H2O + 2 Eu+3 = Eu2(OH)2+4 + 2 H+
+        -llnl_gamma 5.5
+        log_k -6.9182
+	-delta_H 0 # Not possible to calculate enthalpy of reaction Eu2(OH)2+4
 #	Enthalpy of formation:	-0 kcal/mol
- 
-1.0000 Eu+++ + 1.0000 Br-  =  EuBr++
-        -llnl_gamma           4.5    
-        log_k           +0.5572
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	EuBr+2
+
+Eu+3 + Br- = EuBr+2
+        -llnl_gamma 4.5
+        log_k 0.5572
+	-delta_H 0 # Not possible to calculate enthalpy of reaction EuBr+2
 #	Enthalpy of formation:	-0 kcal/mol
- 
-2.0000 Br- + 1.0000 Eu+++  =  EuBr2+
-        -llnl_gamma           4.0    
-        log_k           +0.2145
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	EuBr2+
+
+2 Br- + Eu+3 = EuBr2+
+        -llnl_gamma 4
+        log_k 0.2145
+	-delta_H 0 # Not possible to calculate enthalpy of reaction EuBr2+
 #	Enthalpy of formation:	-0 kcal/mol
- 
-1.0000 Eu+++ + 1.0000 BrO3-  =  EuBrO3++
-        -llnl_gamma           4.5    
-        log_k           +4.5823
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	EuBrO3+2
+
+Eu+3 + BrO3- = EuBrO3+2
+        -llnl_gamma 4.5
+        log_k 4.5823
+	-delta_H 0 # Not possible to calculate enthalpy of reaction EuBrO3+2
 #	Enthalpy of formation:	-0 kcal/mol
- 
-1.0000 Eu+++ + 1.0000 HAcetate  =  EuAcetate++ +1.0000 H+
-        -llnl_gamma           4.5    
-        log_k           -1.9571
-	-delta_H	-14.5603	kJ/mol	# Calculated enthalpy of reaction	EuAcetate+2
+
+Eu+3 + HAcetate = EuAcetate+2 + H+
+        -llnl_gamma 4.5
+        log_k -1.9571
+	-delta_H -14.5603 kJ/mol # Calculated enthalpy of reaction EuAcetate+2
 #	Enthalpy of formation:	-264.28 kcal/mol
-        -analytic -1.5090e+001 1.0352e-003 -6.4435e+002 4.6225e+000 3.1649e+005
+        -analytic -1.509e+1 1.0352e-3 -6.4435e+2 4.6225e+0 3.1649e+5
 #       -Range:  0-300
 
-1.0000 HCO3- + 1.0000 Eu+++  =  EuCO3+ +1.0000 H+
-        -llnl_gamma           4.0    
-        log_k           -2.4057
-	-delta_H	90.7844	kJ/mol	# Calculated enthalpy of reaction	EuCO3+
+HCO3- + Eu+3 = EuCO3+ + H+
+        -llnl_gamma 4
+        log_k -2.4057
+	-delta_H 90.7844 kJ/mol # Calculated enthalpy of reaction EuCO3+
 #	Enthalpy of formation:	-287.9 kcal/mol
-        -analytic 2.3548e+002 5.3819e-002 -6.9908e+003 -9.3137e+001 -1.0915e+002
+        -analytic 2.3548e+2 5.3819e-2 -6.9908e+3 -9.3137e+1 -1.0915e+2
 #       -Range:  0-300
 
-1.0000 Eu++ + 1.0000 Cl-  =  EuCl+
-        -llnl_gamma           4.0    
-        log_k           +0.3819
-	-delta_H	8.50607	kJ/mol	# Calculated enthalpy of reaction	EuCl+
+Eu+2 + Cl- = EuCl+
+        -llnl_gamma 4
+        log_k 0.3819
+	-delta_H 8.50607 kJ/mol # Calculated enthalpy of reaction EuCl+
 #	Enthalpy of formation:	-164 kcal/mol
-        -analytic 6.8695e+001 3.7619e-002 -1.0809e+003 -3.0665e+001 -1.6887e+001
+        -analytic 6.8695e+1 3.7619e-2 -1.0809e+3 -3.0665e+1 -1.6887e+1
 #       -Range:  0-300
 
-1.0000 Eu+++ + 1.0000 Cl-  =  EuCl++
-        -llnl_gamma           4.5    
-        log_k           +0.3086
-	-delta_H	13.9453	kJ/mol	# Calculated enthalpy of reaction	EuCl+2
+Eu+3 + Cl- = EuCl+2
+        -llnl_gamma 4.5
+        log_k 0.3086
+	-delta_H 13.9453 kJ/mol # Calculated enthalpy of reaction EuCl+2
 #	Enthalpy of formation:	-181.3 kcal/mol
-        -analytic 7.9275e+001 3.7878e-002 -1.7895e+003 -3.4041e+001 -2.7947e+001
+        -analytic 7.9275e+1 3.7878e-2 -1.7895e+3 -3.4041e+1 -2.7947e+1
 #       -Range:  0-300
 
-2.0000 Cl- + 1.0000 Eu++  =  EuCl2
-        -llnl_gamma           3.0    
-        log_k           +1.2769
-	-delta_H	5.71534	kJ/mol	# Calculated enthalpy of reaction	EuCl2
+2 Cl- + Eu+2 = EuCl2
+        -llnl_gamma 3
+        log_k 1.2769
+	-delta_H 5.71534 kJ/mol # Calculated enthalpy of reaction EuCl2
 #	Enthalpy of formation:	-204.6 kcal/mol
-        -analytic 1.0474e+002 6.7132e-002 -7.0448e+002 -4.8928e+001 -1.1024e+001
+        -analytic 1.0474e+2 6.7132e-2 -7.0448e+2 -4.8928e+1 -1.1024e+1
 #       -Range:  0-300
 
-2.0000 Cl- + 1.0000 Eu+++  =  EuCl2+
-        -llnl_gamma           4.0    
-        log_k           -0.0425
-	-delta_H	18.6857	kJ/mol	# Calculated enthalpy of reaction	EuCl2+
+2 Cl- + Eu+3 = EuCl2+
+        -llnl_gamma 4
+        log_k -0.0425
+	-delta_H 18.6857 kJ/mol # Calculated enthalpy of reaction EuCl2+
 #	Enthalpy of formation:	-220.1 kcal/mol
-        -analytic 2.1758e+002 8.0336e-002 -5.5499e+003 -9.0087e+001 -8.6665e+001
+        -analytic 2.1758e+2 8.0336e-2 -5.5499e+3 -9.0087e+1 -8.6665e+1
 #       -Range:  0-300
 
-3.0000 Cl- + 1.0000 Eu+++  =  EuCl3
-        -llnl_gamma           3.0    
-        log_k           -0.4669
-	-delta_H	11.2926	kJ/mol	# Calculated enthalpy of reaction	EuCl3
+3 Cl- + Eu+3 = EuCl3
+        -llnl_gamma 3
+        log_k -0.4669
+	-delta_H 11.2926 kJ/mol # Calculated enthalpy of reaction EuCl3
 #	Enthalpy of formation:	-261.8 kcal/mol
-        -analytic 4.2075e+002 1.2890e-001 -1.1288e+004 -1.7043e+002 -1.7627e+002
+        -analytic 4.2075e+2 1.289e-1 -1.1288e+4 -1.7043e+2 -1.7627e+2
 #       -Range:  0-300
 
-3.0000 Cl- + 1.0000 Eu++  =  EuCl3-
-        -llnl_gamma           4.0    
-        log_k           +2.0253
-	-delta_H	-3.76978	kJ/mol	# Calculated enthalpy of reaction	EuCl3-
+3 Cl- + Eu+2 = EuCl3-
+        -llnl_gamma 4
+        log_k 2.0253
+	-delta_H -3.76978 kJ/mol # Calculated enthalpy of reaction EuCl3-
 #	Enthalpy of formation:	-246.8 kcal/mol
-        -analytic 1.1546e+001 6.4683e-002 3.7299e+003 -1.6672e+001 5.8196e+001
+        -analytic 1.1546e+1 6.4683e-2 3.7299e+3 -1.6672e+1 5.8196e+1
 #       -Range:  0-300
 
-4.0000 Cl- + 1.0000 Eu+++  =  EuCl4-
-        -llnl_gamma           4.0    
-        log_k           -0.8913
-	-delta_H	-9.90771	kJ/mol	# Calculated enthalpy of reaction	EuCl4-
+4 Cl- + Eu+3 = EuCl4-
+        -llnl_gamma 4
+        log_k -0.8913
+	-delta_H -9.90771 kJ/mol # Calculated enthalpy of reaction EuCl4-
 #	Enthalpy of formation:	-306.8 kcal/mol
-        -analytic 4.8122e+002 1.3081e-001 -1.2950e+004 -1.9302e+002 -2.0222e+002
+        -analytic 4.8122e+2 1.3081e-1 -1.295e+4 -1.9302e+2 -2.0222e+2
 #       -Range:  0-300
 
-4.0000 Cl- + 1.0000 Eu++  =  EuCl4--
-        -llnl_gamma           4.0    
-        log_k           +2.8470
-	-delta_H	-19.9493	kJ/mol	# Calculated enthalpy of reaction	EuCl4-2
+4 Cl- + Eu+2 = EuCl4-2
+        -llnl_gamma 4
+        log_k 2.847
+	-delta_H -19.9493 kJ/mol # Calculated enthalpy of reaction EuCl4-2
 #	Enthalpy of formation:	-290.6 kcal/mol
-        -analytic -1.2842e+002 5.0789e-002 9.8815e+003 3.3565e+001 1.5423e+002
+        -analytic -1.2842e+2 5.0789e-2 9.8815e+3 3.3565e+1 1.5423e+2
 #       -Range:  0-300
 
-1.0000 F- + 1.0000 Eu++  =  EuF+
-        -llnl_gamma           4.0    
-        log_k           -1.3487
-	-delta_H	16.9452	kJ/mol	# Calculated enthalpy of reaction	EuF+
+F- + Eu+2 = EuF+
+        -llnl_gamma 4
+        log_k -1.3487
+	-delta_H 16.9452 kJ/mol # Calculated enthalpy of reaction EuF+
 #	Enthalpy of formation:	-202.2 kcal/mol
-        -analytic 6.2412e+001 3.5839e-002 -1.3660e+003 -2.8223e+001 -2.1333e+001
+        -analytic 6.2412e+1 3.5839e-2 -1.366e+3 -2.8223e+1 -2.1333e+1
 #       -Range:  0-300
 
-1.0000 F- + 1.0000 Eu+++  =  EuF++
-        -llnl_gamma           4.5    
-        log_k           +4.4420
-	-delta_H	23.6396	kJ/mol	# Calculated enthalpy of reaction	EuF+2
+F- + Eu+3 = EuF+2
+        -llnl_gamma 4.5
+        log_k 4.442
+	-delta_H 23.6396 kJ/mol # Calculated enthalpy of reaction EuF+2
 #	Enthalpy of formation:	-219.2 kcal/mol
-        -analytic 1.0063e+002 4.1834e-002 -2.7355e+003 -4.0195e+001 -4.2714e+001
+        -analytic 1.0063e+2 4.1834e-2 -2.7355e+3 -4.0195e+1 -4.2714e+1
 #       -Range:  0-300
 
-2.0000 F- + 1.0000 Eu++  =  EuF2
-        -llnl_gamma           3.0    
-        log_k           -2.0378
-	-delta_H	17.5728	kJ/mol	# Calculated enthalpy of reaction	EuF2
+2 F- + Eu+2 = EuF2
+        -llnl_gamma 3
+        log_k -2.0378
+	-delta_H 17.5728 kJ/mol # Calculated enthalpy of reaction EuF2
 #	Enthalpy of formation:	-282.2 kcal/mol
-        -analytic 1.2065e+002 7.1705e-002 -1.7998e+003 -5.5760e+001 -2.8121e+001
+        -analytic 1.2065e+2 7.1705e-2 -1.7998e+3 -5.576e+1 -2.8121e+1
 #       -Range:  0-300
 
-2.0000 F- + 1.0000 Eu+++  =  EuF2+
-        -llnl_gamma           4.0    
-        log_k           +7.7112
-	-delta_H	13.8072	kJ/mol	# Calculated enthalpy of reaction	EuF2+
+2 F- + Eu+3 = EuF2+
+        -llnl_gamma 4
+        log_k 7.7112
+	-delta_H 13.8072 kJ/mol # Calculated enthalpy of reaction EuF2+
 #	Enthalpy of formation:	-301.7 kcal/mol
-        -analytic 2.4099e+002 8.4714e-002 -5.7702e+003 -9.6640e+001 -9.0109e+001
+        -analytic 2.4099e+2 8.4714e-2 -5.7702e+3 -9.664e+1 -9.0109e+1
 #       -Range:  0-300
 
-3.0000 F- + 1.0000 Eu+++  =  EuF3
-        -llnl_gamma           3.0    
-        log_k           +10.1741
-	-delta_H	-8.9956	kJ/mol	# Calculated enthalpy of reaction	EuF3
+3 F- + Eu+3 = EuF3
+        -llnl_gamma 3
+        log_k 10.1741
+	-delta_H -8.9956 kJ/mol # Calculated enthalpy of reaction EuF3
 #	Enthalpy of formation:	-387.3 kcal/mol
-        -analytic 4.5022e+002 1.3560e-001 -1.0801e+004 -1.7951e+002 -1.6867e+002
+        -analytic 4.5022e+2 1.356e-1 -1.0801e+4 -1.7951e+2 -1.6867e+2
 #       -Range:  0-300
 
-3.0000 F- + 1.0000 Eu++  =  EuF3-
-        -llnl_gamma           4.0    
-        log_k           -2.5069
-	-delta_H	3.5564	kJ/mol	# Calculated enthalpy of reaction	EuF3-
+3 F- + Eu+2 = EuF3-
+        -llnl_gamma 4
+        log_k -2.5069
+	-delta_H 3.5564 kJ/mol # Calculated enthalpy of reaction EuF3-
 #	Enthalpy of formation:	-365.7 kcal/mol
-        -analytic -2.8441e+001 5.5972e-002 4.4573e+003 -2.2782e+000 6.9558e+001
+        -analytic -2.8441e+1 5.5972e-2 4.4573e+3 -2.2782e+0 6.9558e+1
 #       -Range:  0-300
 
-4.0000 F- + 1.0000 Eu+++  =  EuF4-
-        -llnl_gamma           4.0    
-        log_k           +12.1239
-	-delta_H	-52.3	kJ/mol	# Calculated enthalpy of reaction	EuF4-
+4 F- + Eu+3 = EuF4-
+        -llnl_gamma 4
+        log_k 12.1239
+	-delta_H -52.3 kJ/mol # Calculated enthalpy of reaction EuF4-
 #	Enthalpy of formation:	-477.8 kcal/mol
-        -analytic 5.0246e+002 1.3629e-001 -1.1092e+004 -1.9952e+002 -1.7323e+002
+        -analytic 5.0246e+2 1.3629e-1 -1.1092e+4 -1.9952e+2 -1.7323e+2
 #       -Range:  0-300
 
-4.0000 F- + 1.0000 Eu++  =  EuF4--
-        -llnl_gamma           4.0    
-        log_k           -2.8294
-	-delta_H	-37.656	kJ/mol	# Calculated enthalpy of reaction	EuF4-2
+4 F- + Eu+2 = EuF4-2
+        -llnl_gamma 4
+        log_k -2.8294
+	-delta_H -37.656 kJ/mol # Calculated enthalpy of reaction EuF4-2
 #	Enthalpy of formation:	-455.7 kcal/mol
-        -analytic -1.8730e+002 3.9237e-002 1.2303e+004 5.3179e+001 1.9204e+002
+        -analytic -1.873e+2 3.9237e-2 1.2303e+4 5.3179e+1 1.9204e+2
 #       -Range:  0-300
 
-1.0000 HPO4-- + 1.0000 H+ + 1.0000 Eu+++  =  EuH2PO4++
-        -llnl_gamma           4.5    
-        log_k           +9.4484
-	-delta_H	-17.0916	kJ/mol	# Calculated enthalpy of reaction	EuH2PO4+2
+HPO4-2 + H+ + Eu+3 = EuH2PO4+2
+        -llnl_gamma 4.5
+        log_k 9.4484
+	-delta_H -17.0916 kJ/mol # Calculated enthalpy of reaction EuH2PO4+2
 #	Enthalpy of formation:	-457.6 kcal/mol
-        -analytic 1.0873e+002 6.3416e-002 2.7202e+002 -4.8113e+001 4.2122e+000
+        -analytic 1.0873e+2 6.3416e-2 2.7202e+2 -4.8113e+1 4.2122e+0
 #       -Range:  0-300
 
-1.0000 HCO3- + 1.0000 Eu+++  =  EuHCO3++
-        -llnl_gamma           4.5    
-        log_k           +1.6258
-	-delta_H	8.77803	kJ/mol	# Calculated enthalpy of reaction	EuHCO3+2
+HCO3- + Eu+3 = EuHCO3+2
+        -llnl_gamma 4.5
+        log_k 1.6258
+	-delta_H 8.77803 kJ/mol # Calculated enthalpy of reaction EuHCO3+2
 #	Enthalpy of formation:	-307.5 kcal/mol
-        -analytic 3.9266e+001 3.1608e-002 -9.8731e+001 -1.8875e+001 -1.5524e+000
+        -analytic 3.9266e+1 3.1608e-2 -9.8731e+1 -1.8875e+1 -1.5524e+0
 #       -Range:  0-300
 
-1.0000 HPO4-- + 1.0000 Eu+++  =  EuHPO4+
-        -llnl_gamma           4.0    
-        log_k           +5.7000
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	EuHPO4+
+HPO4-2 + Eu+3 = EuHPO4+
+        -llnl_gamma 4
+        log_k 5.7
+	-delta_H 0 # Not possible to calculate enthalpy of reaction EuHPO4+
 #	Enthalpy of formation:	-0 kcal/mol
- 
-1.0000 IO3- + 1.0000 Eu+++  =  EuIO3++
-        -llnl_gamma           4.5    
-        log_k           +2.1560
-	-delta_H	11.8314	kJ/mol	# Calculated enthalpy of reaction	EuIO3+2
+
+IO3- + Eu+3 = EuIO3+2
+        -llnl_gamma 4.5
+        log_k 2.156
+	-delta_H 11.8314 kJ/mol # Calculated enthalpy of reaction EuIO3+2
 #	Enthalpy of formation:	-814.927 kJ/mol
-        -analytic 1.4970e+002 4.7369e-002 -4.1559e+003 -5.9687e+001 -6.4893e+001
+        -analytic 1.497e+2 4.7369e-2 -4.1559e+3 -5.9687e+1 -6.4893e+1
 #       -Range:  0-300
 
-1.0000 NO3- + 1.0000 Eu+++  =  EuNO3++
-        -llnl_gamma           4.5    
-        log_k           +0.8745
-	-delta_H	-32.0955	kJ/mol	# Calculated enthalpy of reaction	EuNO3+2
+NO3- + Eu+3 = EuNO3+2
+        -llnl_gamma 4.5
+        log_k 0.8745
+	-delta_H -32.0955 kJ/mol # Calculated enthalpy of reaction EuNO3+2
 #	Enthalpy of formation:	-201.8 kcal/mol
-        -analytic 1.7398e+001 2.5467e-002 2.2683e+003 -1.2810e+001 3.5389e+001
+        -analytic 1.7398e+1 2.5467e-2 2.2683e+3 -1.281e+1 3.5389e+1
 #       -Range:  0-300
 
-1.0000 H2O + 1.0000 Eu+++  =  EuO+ +2.0000 H+
-        -llnl_gamma           4.0    
-        log_k           -16.337
-	-delta_H	110.947	kJ/mol	# Calculated enthalpy of reaction	EuO+
+H2O + Eu+3 = EuO+ + 2 H+
+        -llnl_gamma 4
+        log_k -16.337
+	-delta_H 110.947 kJ/mol # Calculated enthalpy of reaction EuO+
 #	Enthalpy of formation:	-186.5 kcal/mol
-        -analytic 1.8876e+002 3.0194e-002 -1.3836e+004 -6.7770e+001 -2.1595e+002
+        -analytic 1.8876e+2 3.0194e-2 -1.3836e+4 -6.777e+1 -2.1595e+2
 #       -Range:  0-300
 
-2.0000 H2O + 1.0000 Eu+++  =  EuO2- +4.0000 H+
-        -llnl_gamma           4.0    
-        log_k           -34.5066
-	-delta_H	281.307	kJ/mol	# Calculated enthalpy of reaction	EuO2-
+2 H2O + Eu+3 = EuO2- + 4 H+
+        -llnl_gamma 4
+        log_k -34.5066
+	-delta_H 281.307 kJ/mol # Calculated enthalpy of reaction EuO2-
 #	Enthalpy of formation:	-214.1 kcal/mol
-        -analytic 7.5244e+001 3.7089e-004 -1.3587e+004 -2.3859e+001 -4.6713e+005
+        -analytic 7.5244e+1 3.7089e-4 -1.3587e+4 -2.3859e+1 -4.6713e+5
 #       -Range:  0-300
 
-2.0000 H2O + 1.0000 Eu+++  =  EuO2H +3.0000 H+
-        -llnl_gamma           3.0    
-        log_k           -25.4173
-	-delta_H	222.313	kJ/mol	# Calculated enthalpy of reaction	EuO2H
+2 H2O + Eu+3 = EuO2H + 3 H+
+        -llnl_gamma 3
+        log_k -25.4173
+	-delta_H 222.313 kJ/mol # Calculated enthalpy of reaction EuO2H
 #	Enthalpy of formation:	-228.2 kcal/mol
-        -analytic 3.6754e+002 5.3868e-002 -2.4034e+004 -1.3272e+002 -3.7514e+002
+        -analytic 3.6754e+2 5.3868e-2 -2.4034e+4 -1.3272e+2 -3.7514e+2
 #       -Range:  0-300
 
-2.0000 HCO3- + 1.0000 H2O + 1.0000 Eu+++  =  EuOH(CO3)2-- +3.0000 H+
-        -llnl_gamma           4.0    
-        log_k           -15.176
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	EuOH(CO3)2-2
+2 HCO3- + H2O + Eu+3 = EuOH(CO3)2-2 + 3 H+
+        -llnl_gamma 4
+        log_k -15.176
+	-delta_H 0 # Not possible to calculate enthalpy of reaction EuOH(CO3)2-2
 #	Enthalpy of formation:	-0 kcal/mol
- 
-1.0000 H2O + 1.0000 Eu+++  =  EuOH++ +1.0000 H+
-        -llnl_gamma           4.5    
-        log_k           -7.9075
-	-delta_H	78.0065	kJ/mol	# Calculated enthalpy of reaction	EuOH+2
+
+H2O + Eu+3 = EuOH+2 + H+
+        -llnl_gamma 4.5
+        log_k -7.9075
+	-delta_H 78.0065 kJ/mol # Calculated enthalpy of reaction EuOH+2
 #	Enthalpy of formation:	-194.373 kcal/mol
-        -analytic 6.7691e+001 1.2066e-002 -6.1871e+003 -2.3617e+001 -9.6563e+001
+        -analytic 6.7691e+1 1.2066e-2 -6.1871e+3 -2.3617e+1 -9.6563e+1
 #       -Range:  0-300
 
-1.0000 HCO3- + 1.0000 H2O + 1.0000 Eu+++  =  EuOHCO3 +2.0000 H+
-        -llnl_gamma           3.0    
-        log_k           -8.4941
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	EuOHCO3
+HCO3- + H2O + Eu+3 = EuOHCO3 + 2 H+
+        -llnl_gamma 3
+        log_k -8.4941
+	-delta_H 0 # Not possible to calculate enthalpy of reaction EuOHCO3
 #	Enthalpy of formation:	-0 kcal/mol
- 
-1.0000 HPO4-- + 1.0000 Eu+++  =  EuPO4 +1.0000 H+
-        -llnl_gamma           3.0    
-        log_k           -0.1218
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	EuPO4
+
+HPO4-2 + Eu+3 = EuPO4 + H+
+        -llnl_gamma 3
+        log_k -0.1218
+	-delta_H 0 # Not possible to calculate enthalpy of reaction EuPO4
 #	Enthalpy of formation:	-0 kcal/mol
- 
-1.0000 SO4-- + 1.0000 Eu+++  =  EuSO4+
-        -llnl_gamma           4.0    
-        log_k           +3.6430
-	-delta_H	62.3416	kJ/mol	# Calculated enthalpy of reaction	EuSO4+
+
+SO4-2 + Eu+3 = EuSO4+
+        -llnl_gamma 4
+        log_k 3.643
+	-delta_H 62.3416 kJ/mol # Calculated enthalpy of reaction EuSO4+
 #	Enthalpy of formation:	-347.2 kcal/mol
-        -analytic 3.0587e+002 8.6208e-002 -9.0387e+003 -1.2026e+002 -1.4113e+002
+        -analytic 3.0587e+2 8.6208e-2 -9.0387e+3 -1.2026e+2 -1.4113e+2
 #       -Range:  0-300
 
-2.0000 HAcetate + 1.0000 Fe++  =  Fe(Acetate)2 +2.0000 H+
-        -llnl_gamma           3.0    
-        log_k           -7.0295
-	-delta_H	-20.2924	kJ/mol	# Calculated enthalpy of reaction	Fe(Acetate)2
+2 HAcetate + Fe+2 = Fe(Acetate)2 + 2 H+
+        -llnl_gamma 3
+        log_k -7.0295
+	-delta_H -20.2924 kJ/mol # Calculated enthalpy of reaction Fe(Acetate)2
 #	Enthalpy of formation:	-259.1 kcal/mol
-        -analytic -2.9862e+001 1.3901e-003 -1.6908e+003 8.6283e+000 6.0125e+005
+        -analytic -2.9862e+1 1.3901e-3 -1.6908e+3 8.6283e+0 6.0125e+5
 #       -Range:  0-300
 
-2.0000 H2O + 1.0000 Fe++  =  Fe(OH)2 +2.0000 H+
-        -llnl_gamma           3.0    
-        log_k           -20.6
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Fe(OH)2
+2 H2O + Fe+2 = Fe(OH)2 + 2 H+
+        -llnl_gamma 3
+        log_k -20.6
+	-delta_H 0 # Not possible to calculate enthalpy of reaction Fe(OH)2
 #	Enthalpy of formation:	-0 kcal/mol
- 
-2.0000 H2O + 1.0000 Fe+++  =  Fe(OH)2+ +2.0000 H+
-        -llnl_gamma           4.0    
-        log_k           -5.67
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Fe(OH)2+
+
+2 H2O + Fe+3 = Fe(OH)2+ + 2 H+
+        -llnl_gamma 4
+        log_k -5.67
+	-delta_H 0 # Not possible to calculate enthalpy of reaction Fe(OH)2+
 #	Enthalpy of formation:	-0 kcal/mol
- 
-3.0000 H2O + 1.0000 Fe+++  =  Fe(OH)3 +3.0000 H+
-        -llnl_gamma           3.0    
-        log_k           -12
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Fe(OH)3
+
+3 H2O + Fe+3 = Fe(OH)3 + 3 H+
+        -llnl_gamma 3
+        log_k -12
+	-delta_H 0 # Not possible to calculate enthalpy of reaction Fe(OH)3
 #	Enthalpy of formation:	-0 kcal/mol
- 
-3.0000 H2O + 1.0000 Fe++  =  Fe(OH)3- +3.0000 H+
-        -llnl_gamma           4.0    
-        log_k           -31
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Fe(OH)3-
+
+3 H2O + Fe+2 = Fe(OH)3- + 3 H+
+        -llnl_gamma 4
+        log_k -31
+	-delta_H 0 # Not possible to calculate enthalpy of reaction Fe(OH)3-
 #	Enthalpy of formation:	-0 kcal/mol
- 
-4.0000 H2O + 1.0000 Fe+++  =  Fe(OH)4- +4.0000 H+
-        -llnl_gamma           4.0    
-        log_k           -21.6
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Fe(OH)4-
+
+4 H2O + Fe+3 = Fe(OH)4- + 4 H+
+        -llnl_gamma 4
+        log_k -21.6
+	-delta_H 0 # Not possible to calculate enthalpy of reaction Fe(OH)4-
 #	Enthalpy of formation:	-0 kcal/mol
- 
-4.0000 H2O + 1.0000 Fe++  =  Fe(OH)4-- +4.0000 H+
-        -llnl_gamma           4.0    
-        log_k           -46
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Fe(OH)4-2
+
+4 H2O + Fe+2 = Fe(OH)4-2 + 4 H+
+        -llnl_gamma 4
+        log_k -46
+	-delta_H 0 # Not possible to calculate enthalpy of reaction Fe(OH)4-2
 #	Enthalpy of formation:	-0 kcal/mol
- 
-2.0000 SO4-- + 1.0000 Fe+++  =  Fe(SO4)2-
-        -llnl_gamma           4.0    
-        log_k           +3.2137
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Fe(SO4)2-
+
+2 SO4-2 + Fe+3 = Fe(SO4)2-
+        -llnl_gamma 4
+        log_k 3.2137
+	-delta_H 0 # Not possible to calculate enthalpy of reaction Fe(SO4)2-
 #	Enthalpy of formation:	-0 kcal/mol
- 
-2.0000 H2O + 2.0000 Fe+++  =  Fe2(OH)2++++ +2.0000 H+
-        -llnl_gamma           5.5    
-        log_k           -2.95
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Fe2(OH)2+4
+
+2 H2O + 2 Fe+3 = Fe2(OH)2+4 + 2 H+
+        -llnl_gamma 5.5
+        log_k -2.95
+	-delta_H 0 # Not possible to calculate enthalpy of reaction Fe2(OH)2+4
 #	Enthalpy of formation:	-0 kcal/mol
- 
-4.0000 H2O + 3.0000 Fe+++  =  Fe3(OH)4+5 +4.0000 H+
-        -llnl_gamma           6.0    
-        log_k           -6.3
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Fe3(OH)4+5
+
+4 H2O + 3 Fe+3 = Fe3(OH)4+5 + 4 H+
+        -llnl_gamma 6
+        log_k -6.3
+	-delta_H 0 # Not possible to calculate enthalpy of reaction Fe3(OH)4+5
 #	Enthalpy of formation:	-0 kcal/mol
- 
-1.0000 Fe++ + 1.0000 HAcetate  =  FeAcetate+ +1.0000 H+
-        -llnl_gamma           4.0    
-        log_k           -3.4671
-	-delta_H	-3.80744	kJ/mol	# Calculated enthalpy of reaction	FeAcetate+
+
+Fe+2 + HAcetate = FeAcetate+ + H+
+        -llnl_gamma 4
+        log_k -3.4671
+	-delta_H -3.80744 kJ/mol # Calculated enthalpy of reaction FeAcetate+
 #	Enthalpy of formation:	-139.06 kcal/mol
-        -analytic -1.3781e+001 9.6253e-004 -7.5310e+002 4.0135e+000 2.3416e+005
+        -analytic -1.3781e+1 9.6253e-4 -7.531e+2 4.0135e+0 2.3416e+5
 #       -Range:  0-300
 
-1.0000 HCO3- + 1.0000 Fe++  =  FeCO3 +1.0000 H+
-        -llnl_gamma           3.0    
-        log_k           -5.5988
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	FeCO3
+HCO3- + Fe+2 = FeCO3 + H+
+        -llnl_gamma 3
+        log_k -5.5988
+	-delta_H 0 # Not possible to calculate enthalpy of reaction FeCO3
 #	Enthalpy of formation:	-0 kcal/mol
- 
-1.0000 HCO3- + 1.0000 Fe+++  =  FeCO3+ +1.0000 H+
-        -llnl_gamma           4.0    
-        log_k           -0.6088
-	-delta_H	-50.208	kJ/mol	# Calculated enthalpy of reaction	FeCO3+
+
+HCO3- + Fe+3 = FeCO3+ + H+
+        -llnl_gamma 4
+        log_k -0.6088
+	-delta_H -50.208 kJ/mol # Calculated enthalpy of reaction FeCO3+
 #	Enthalpy of formation:	-188.748 kcal/mol
-        -analytic 1.7100e+002 8.0413e-002 -4.3217e+002 -7.8449e+001 -6.7948e+000
+        -analytic 1.71e+2 8.0413e-2 -4.3217e+2 -7.8449e+1 -6.7948e+0
 #       -Range:  0-300
 
-1.0000 Fe++ + 1.0000 Cl-  =  FeCl+
-        -llnl_gamma           4.0    
-        log_k           -0.1605
-	-delta_H	3.02503	kJ/mol	# Calculated enthalpy of reaction	FeCl+
+Fe+2 + Cl- = FeCl+
+        -llnl_gamma 4
+        log_k -0.1605
+	-delta_H 3.02503 kJ/mol # Calculated enthalpy of reaction FeCl+
 #	Enthalpy of formation:	-61.26 kcal/mol
-        -analytic 8.2435e+001 3.7755e-002 -1.4765e+003 -3.5918e+001 -2.3064e+001
+        -analytic 8.2435e+1 3.7755e-2 -1.4765e+3 -3.5918e+1 -2.3064e+1
 #       -Range:  0-300
 
-1.0000 Fe+++ + 1.0000 Cl-  =  FeCl++
-        -llnl_gamma           4.5    
-        log_k           -0.8108
-	-delta_H	36.6421	kJ/mol	# Calculated enthalpy of reaction	FeCl+2
+Fe+3 + Cl- = FeCl+2
+        -llnl_gamma 4.5
+        log_k -0.8108
+	-delta_H 36.6421 kJ/mol # Calculated enthalpy of reaction FeCl+2
 #	Enthalpy of formation:	-180.018 kJ/mol
-        -analytic 1.6186e+002 5.9436e-002 -5.1913e+003 -6.5852e+001 -8.1053e+001
+        -analytic 1.6186e+2 5.9436e-2 -5.1913e+3 -6.5852e+1 -8.1053e+1
 #       -Range:  0-300
 
-2.0000 Cl- + 1.0000 Fe++  =  FeCl2
-        -llnl_gamma           3.0    
-        log_k           -2.4541
-	-delta_H	6.46846	kJ/mol	# Calculated enthalpy of reaction	FeCl2
+2 Cl- + Fe+2 = FeCl2
+        -llnl_gamma 3
+        log_k -2.4541
+	-delta_H 6.46846 kJ/mol # Calculated enthalpy of reaction FeCl2
 #	Enthalpy of formation:	-100.37 kcal/mol
-        -analytic 1.9171e+002 7.8070e-002 -4.1048e+003 -8.2292e+001 -6.4108e+001
+        -analytic 1.9171e+2 7.807e-2 -4.1048e+3 -8.2292e+1 -6.4108e+1
 #       -Range:  0-300
 
-2.0000 Cl- + 1.0000 Fe+++  =  FeCl2+
-        -llnl_gamma           4.0    
-        log_k           +2.1300
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	FeCl2+
+2 Cl- + Fe+3 = FeCl2+
+        -llnl_gamma 4
+        log_k 2.13
+	-delta_H 0 # Not possible to calculate enthalpy of reaction FeCl2+
 #	Enthalpy of formation:	-0 kcal/mol
- 
-4.0000 Cl- + 1.0000 Fe+++  =  FeCl4-
-        -llnl_gamma           4.0    
-        log_k           -0.79
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	FeCl4-
+
+4 Cl- + Fe+3 = FeCl4-
+        -llnl_gamma 4
+        log_k -0.79
+	-delta_H 0 # Not possible to calculate enthalpy of reaction FeCl4-
 #	Enthalpy of formation:	-0 kcal/mol
- 
-4.0000 Cl- + 1.0000 Fe++  =  FeCl4--
-        -llnl_gamma           4.0    
-        log_k           -1.9
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	FeCl4-2
+
+4 Cl- + Fe+2 = FeCl4-2
+        -llnl_gamma 4
+        log_k -1.9
+	-delta_H 0 # Not possible to calculate enthalpy of reaction FeCl4-2
 #	Enthalpy of formation:	-0 kcal/mol
-        -analytic -2.4108e+002 -6.0086e-003 9.7979e+003 8.4084e+001 1.5296e+002
+        -analytic -2.4108e+2 -6.0086e-3 9.7979e+3 8.4084e+1 1.5296e+2
 #       -Range:  0-300
 
-1.0000 Fe++ + 1.0000 F-  =  FeF+
-        -llnl_gamma           4.0    
-        log_k           +1.3600
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	FeF+
+Fe+2 + F- = FeF+
+        -llnl_gamma 4
+        log_k 1.36
+	-delta_H 0 # Not possible to calculate enthalpy of reaction FeF+
 #	Enthalpy of formation:	-0 kcal/mol
- 
-1.0000 Fe+++ + 1.0000 F-  =  FeF++
-        -llnl_gamma           4.5    
-        log_k           +4.1365
-	-delta_H	14.327	kJ/mol	# Calculated enthalpy of reaction	FeF+2
+
+Fe+3 + F- = FeF+2
+        -llnl_gamma 4.5
+        log_k 4.1365
+	-delta_H 14.327 kJ/mol # Calculated enthalpy of reaction FeF+2
 #	Enthalpy of formation:	-370.601 kJ/mol
-        -analytic 1.7546e+002 6.3754e-002 -4.3166e+003 -7.1052e+001 -6.7408e+001
+        -analytic 1.7546e+2 6.3754e-2 -4.3166e+3 -7.1052e+1 -6.7408e+1
 #       -Range:  0-300
 
-2.0000 F- + 1.0000 Fe+++  =  FeF2+
-        -llnl_gamma           4.0    
-        log_k           +8.3498
-	-delta_H	23.9776	kJ/mol	# Calculated enthalpy of reaction	FeF2+
+2 F- + Fe+3 = FeF2+
+        -llnl_gamma 4
+        log_k 8.3498
+	-delta_H 23.9776 kJ/mol # Calculated enthalpy of reaction FeF2+
 #	Enthalpy of formation:	-696.298 kJ/mol
-        -analytic 2.9080e+002 1.0393e-001 -7.2118e+003 -1.1688e+002 -1.1262e+002
+        -analytic 2.908e+2 1.0393e-1 -7.2118e+3 -1.1688e+2 -1.1262e+2
 #       -Range:  0-300
 
-1.0000 HPO4-- + 1.0000 H+ + 1.0000 Fe++  =  FeH2PO4+
-        -llnl_gamma           4.0    
-        log_k           +2.7000
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	FeH2PO4+
+HPO4-2 + H+ + Fe+2 = FeH2PO4+
+        -llnl_gamma 4
+        log_k 2.7
+	-delta_H 0 # Not possible to calculate enthalpy of reaction FeH2PO4+
 #	Enthalpy of formation:	-0 kcal/mol
- 
-1.0000 HPO4-- + 1.0000 H+ + 1.0000 Fe+++  =  FeH2PO4++
-        -llnl_gamma           4.5    
-        log_k           +4.1700
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	FeH2PO4+2
+
+HPO4-2 + H+ + Fe+3 = FeH2PO4+2
+        -llnl_gamma 4.5
+        log_k 4.17
+	-delta_H 0 # Not possible to calculate enthalpy of reaction FeH2PO4+2
 #	Enthalpy of formation:	-0 kcal/mol
- 
-1.0000 HCO3- + 1.0000 Fe++  =  FeHCO3+
-        -llnl_gamma           4.0    
-        log_k           +2.7200
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	FeHCO3+
+
+HCO3- + Fe+2 = FeHCO3+
+        -llnl_gamma 4
+        log_k 2.72
+	-delta_H 0 # Not possible to calculate enthalpy of reaction FeHCO3+
 #	Enthalpy of formation:	-0 kcal/mol
- 
-1.0000 HPO4-- + 1.0000 Fe++  =  FeHPO4
-        -llnl_gamma           3.0    
-        log_k           +3.6000
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	FeHPO4
+
+HPO4-2 + Fe+2 = FeHPO4
+        -llnl_gamma 3
+        log_k 3.6
+	-delta_H 0 # Not possible to calculate enthalpy of reaction FeHPO4
 #	Enthalpy of formation:	-0 kcal/mol
- 
-1.0000 HPO4-- + 1.0000 Fe+++  =  FeHPO4+
-        -llnl_gamma           4.0    
-        log_k           +10.1800
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	FeHPO4+
+
+HPO4-2 + Fe+3 = FeHPO4+
+        -llnl_gamma 4
+        log_k 10.18
+	-delta_H 0 # Not possible to calculate enthalpy of reaction FeHPO4+
 #	Enthalpy of formation:	-0 kcal/mol
- 
-1.0000 NO2- + 1.0000 Fe+++  =  FeNO2++
-        -llnl_gamma           4.5    
-        log_k           +3.1500
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	FeNO2+2
+
+NO2- + Fe+3 = FeNO2+2
+        -llnl_gamma 4.5
+        log_k 3.15
+	-delta_H 0 # Not possible to calculate enthalpy of reaction FeNO2+2
 #	Enthalpy of formation:	-0 kcal/mol
- 
-1.0000 NO3- + 1.0000 Fe+++  =  FeNO3++
-        -llnl_gamma           4.5    
-        log_k           +1.0000
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	FeNO3+2
+
+NO3- + Fe+3 = FeNO3+2
+        -llnl_gamma 4.5
+        log_k 1
+	-delta_H 0 # Not possible to calculate enthalpy of reaction FeNO3+2
 #	Enthalpy of formation:	-0 kcal/mol
- 
-1.0000 H2O + 1.0000 Fe++  =  FeOH+ +1.0000 H+
-        -llnl_gamma           4.0    
-        log_k           -9.5
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	FeOH+
+
+H2O + Fe+2 = FeOH+ + H+
+        -llnl_gamma 4
+        log_k -9.5
+	-delta_H 0 # Not possible to calculate enthalpy of reaction FeOH+
 #	Enthalpy of formation:	-0 kcal/mol
- 
-1.0000 H2O + 1.0000 Fe+++  =  FeOH++ +1.0000 H+
-        -llnl_gamma           4.5    
-        log_k           -2.19
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	FeOH+2
+
+H2O + Fe+3 = FeOH+2 + H+
+        -llnl_gamma 4.5
+        log_k -2.19
+	-delta_H 0 # Not possible to calculate enthalpy of reaction FeOH+2
 #	Enthalpy of formation:	-0 kcal/mol
- 
-1.0000 HPO4-- + 1.0000 Fe++  =  FePO4- +1.0000 H+
-        -llnl_gamma           4.0    
-        log_k           -4.3918
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	FePO4-
+
+HPO4-2 + Fe+2 = FePO4- + H+
+        -llnl_gamma 4
+        log_k -4.3918
+	-delta_H 0 # Not possible to calculate enthalpy of reaction FePO4-
 #	Enthalpy of formation:	-0 kcal/mol
- 
-1.0000 SO4-- + 1.0000 Fe++  =  FeSO4
-        -llnl_gamma           3.0    
-        log_k           +2.2000
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	FeSO4
+
+SO4-2 + Fe+2 = FeSO4
+        -llnl_gamma 3
+        log_k 2.2
+	-delta_H 0 # Not possible to calculate enthalpy of reaction FeSO4
 #	Enthalpy of formation:	-0 kcal/mol
- 
-1.0000 SO4-- + 1.0000 Fe+++  =  FeSO4+
-        -llnl_gamma           4.0    
-        log_k           +1.9276
-	-delta_H	27.181	kJ/mol	# Calculated enthalpy of reaction	FeSO4+
+
+SO4-2 + Fe+3 = FeSO4+
+        -llnl_gamma 4
+        log_k 1.9276
+	-delta_H 27.181 kJ/mol # Calculated enthalpy of reaction FeSO4+
 #	Enthalpy of formation:	-932.001 kJ/mol
-        -analytic 2.5178e+002 1.0080e-001 -6.0977e+003 -1.0483e+002 -9.5223e+001
+        -analytic 2.5178e+2 1.008e-1 -6.0977e+3 -1.0483e+2 -9.5223e+1
 #       -Range:  0-300
 
-2.0000 HAcetate + 1.0000 Gd+++  =  Gd(Acetate)2+ +2.0000 H+
-        -llnl_gamma           4.0    
-        log_k           -4.9625
-	-delta_H	-22.3426	kJ/mol	# Calculated enthalpy of reaction	Gd(Acetate)2+
+2 HAcetate + Gd+3 = Gd(Acetate)2+ + 2 H+
+        -llnl_gamma 4
+        log_k -4.9625
+	-delta_H -22.3426 kJ/mol # Calculated enthalpy of reaction Gd(Acetate)2+
 #	Enthalpy of formation:	-401.74 kcal/mol
-        -analytic -4.3124e+001 1.2995e-004 -4.3494e+002 1.3677e+001 5.1224e+005
+        -analytic -4.3124e+1 1.2995e-4 -4.3494e+2 1.3677e+1 5.1224e+5
 #       -Range:  0-300
 
-3.0000 HAcetate + 1.0000 Gd+++  =  Gd(Acetate)3 +3.0000 H+
-        -llnl_gamma           3.0    
-        log_k           -8.3489
-	-delta_H	-37.9907	kJ/mol	# Calculated enthalpy of reaction	Gd(Acetate)3
+3 HAcetate + Gd+3 = Gd(Acetate)3 + 3 H+
+        -llnl_gamma 3
+        log_k -8.3489
+	-delta_H -37.9907 kJ/mol # Calculated enthalpy of reaction Gd(Acetate)3
 #	Enthalpy of formation:	-521.58 kcal/mol
-        -analytic -8.8296e+001 -5.0939e-003 1.2268e+003 2.8513e+001 6.0745e+005
+        -analytic -8.8296e+1 -5.0939e-3 1.2268e+3 2.8513e+1 6.0745e+5
 #       -Range:  0-300
 
-2.0000 HCO3- + 1.0000 Gd+++  =  Gd(CO3)2- +2.0000 H+
-        -llnl_gamma           4.0    
-        log_k           -7.5576
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Gd(CO3)2-
+2 HCO3- + Gd+3 = Gd(CO3)2- + 2 H+
+        -llnl_gamma 4
+        log_k -7.5576
+	-delta_H 0 # Not possible to calculate enthalpy of reaction Gd(CO3)2-
 #	Enthalpy of formation:	-0 kcal/mol
- 
-2.0000 HPO4-- + 1.0000 Gd+++  =  Gd(HPO4)2-
-        -llnl_gamma           4.0    
-        log_k           +9.6000
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Gd(HPO4)2-
+
+2 HPO4-2 + Gd+3 = Gd(HPO4)2-
+        -llnl_gamma 4
+        log_k 9.6
+	-delta_H 0 # Not possible to calculate enthalpy of reaction Gd(HPO4)2-
 #	Enthalpy of formation:	-0 kcal/mol
- 
+
 # Redundant with GdO2-
 #4.0000 H2O + 1.0000 Gd+++  =  Gd(OH)4- +4.0000 H+
-#        -llnl_gamma           4.0    
+#        -llnl_gamma           4.0
 #        log_k           -33.8803
 #	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Gd(OH)4-
 ##	Enthalpy of formation:	-0 kcal/mol
- 
-2.0000 HPO4-- + 1.0000 Gd+++  =  Gd(PO4)2--- +2.0000 H+
-        -llnl_gamma           4.0    
-        log_k           -3.9437
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Gd(PO4)2-3
+
+2 HPO4-2 + Gd+3 = Gd(PO4)2-3 + 2 H+
+        -llnl_gamma 4
+        log_k -3.9437
+	-delta_H 0 # Not possible to calculate enthalpy of reaction Gd(PO4)2-3
 #	Enthalpy of formation:	-0 kcal/mol
- 
-2.0000 SO4-- + 1.0000 Gd+++  =  Gd(SO4)2-
-        -llnl_gamma           4.0    
-        log_k           +5.1000
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Gd(SO4)2-
+
+2 SO4-2 + Gd+3 = Gd(SO4)2-
+        -llnl_gamma 4
+        log_k 5.1
+	-delta_H 0 # Not possible to calculate enthalpy of reaction Gd(SO4)2-
 #	Enthalpy of formation:	-0 kcal/mol
- 
-1.0000 Gd+++ + 1.0000 HAcetate  =  GdAcetate++ +1.0000 H+
-        -llnl_gamma           4.5    
-        log_k           -2.1037
-	-delta_H	-11.7152	kJ/mol	# Calculated enthalpy of reaction	GdAcetate+2
+
+Gd+3 + HAcetate = GdAcetate+2 + H+
+        -llnl_gamma 4.5
+        log_k -2.1037
+	-delta_H -11.7152 kJ/mol # Calculated enthalpy of reaction GdAcetate+2
 #	Enthalpy of formation:	-283.1 kcal/mol
-        -analytic -1.4118e+001 1.6660e-003 -7.5206e+002 4.2614e+000 3.1187e+005
+        -analytic -1.4118e+1 1.666e-3 -7.5206e+2 4.2614e+0 3.1187e+5
 #       -Range:  0-300
 
-1.0000 HCO3- + 1.0000 Gd+++  =  GdCO3+ +1.0000 H+
-        -llnl_gamma           4.0    
-        log_k           -2.479
-	-delta_H	89.9476	kJ/mol	# Calculated enthalpy of reaction	GdCO3+
+HCO3- + Gd+3 = GdCO3+ + H+
+        -llnl_gamma 4
+        log_k -2.479
+	-delta_H 89.9476 kJ/mol # Calculated enthalpy of reaction GdCO3+
 #	Enthalpy of formation:	-307.6 kcal/mol
-        -analytic 2.3628e+002 5.4100e-002 -7.0746e+003 -9.3413e+001 -1.1046e+002
+        -analytic 2.3628e+2 5.41e-2 -7.0746e+3 -9.3413e+1 -1.1046e+2
 #       -Range:  0-300
 
-1.0000 Gd+++ + 1.0000 Cl-  =  GdCl++
-        -llnl_gamma           4.5    
-        log_k           +0.3086
-	-delta_H	14.7821	kJ/mol	# Calculated enthalpy of reaction	GdCl+2
+Gd+3 + Cl- = GdCl+2
+        -llnl_gamma 4.5
+        log_k 0.3086
+	-delta_H 14.7821 kJ/mol # Calculated enthalpy of reaction GdCl+2
 #	Enthalpy of formation:	-200.6 kcal/mol
-        -analytic 8.0750e+001 3.8524e-002 -1.8591e+003 -3.4621e+001 -2.9034e+001
+        -analytic 8.075e+1 3.8524e-2 -1.8591e+3 -3.4621e+1 -2.9034e+1
 #       -Range:  0-300
 
-2.0000 Cl- + 1.0000 Gd+++  =  GdCl2+
-        -llnl_gamma           4.0    
-        log_k           -0.0425
-	-delta_H	21.1961	kJ/mol	# Calculated enthalpy of reaction	GdCl2+
+2 Cl- + Gd+3 = GdCl2+
+        -llnl_gamma 4
+        log_k -0.0425
+	-delta_H 21.1961 kJ/mol # Calculated enthalpy of reaction GdCl2+
 #	Enthalpy of formation:	-239 kcal/mol
-        -analytic 2.1754e+002 8.0996e-002 -5.6121e+003 -9.0067e+001 -8.7635e+001
+        -analytic 2.1754e+2 8.0996e-2 -5.6121e+3 -9.0067e+1 -8.7635e+1
 #       -Range:  0-300
 
-3.0000 Cl- + 1.0000 Gd+++  =  GdCl3
-        -llnl_gamma           3.0    
-        log_k           -0.4669
-	-delta_H	15.895	kJ/mol	# Calculated enthalpy of reaction	GdCl3
+3 Cl- + Gd+3 = GdCl3
+        -llnl_gamma 3
+        log_k -0.4669
+	-delta_H 15.895 kJ/mol # Calculated enthalpy of reaction GdCl3
 #	Enthalpy of formation:	-280.2 kcal/mol
-        -analytic 4.1398e+002 1.2829e-001 -1.1230e+004 -1.6770e+002 -1.7535e+002
+        -analytic 4.1398e+2 1.2829e-1 -1.123e+4 -1.677e+2 -1.7535e+2
 #       -Range:  0-300
 
-4.0000 Cl- + 1.0000 Gd+++  =  GdCl4-
-        -llnl_gamma           4.0    
-        log_k           -0.8913
-	-delta_H	-1.53971	kJ/mol	# Calculated enthalpy of reaction	GdCl4-
+4 Cl- + Gd+3 = GdCl4-
+        -llnl_gamma 4
+        log_k -0.8913
+	-delta_H -1.53971 kJ/mol # Calculated enthalpy of reaction GdCl4-
 #	Enthalpy of formation:	-324.3 kcal/mol
-        -analytic 4.7684e+002 1.3157e-001 -1.3068e+004 -1.9118e+002 -2.0405e+002
+        -analytic 4.7684e+2 1.3157e-1 -1.3068e+4 -1.9118e+2 -2.0405e+2
 #       -Range:  0-300
 
-1.0000 Gd+++ + 1.0000 F-  =  GdF++
-        -llnl_gamma           4.5    
-        log_k           +4.5886
-	-delta_H	21.1292	kJ/mol	# Calculated enthalpy of reaction	GdF+2
+Gd+3 + F- = GdF+2
+        -llnl_gamma 4.5
+        log_k 4.5886
+	-delta_H 21.1292 kJ/mol # Calculated enthalpy of reaction GdF+2
 #	Enthalpy of formation:	-239.3 kcal/mol
-        -analytic 1.0060e+002 4.2181e-002 -2.6024e+003 -4.0347e+001 -4.0637e+001
+        -analytic 1.006e+2 4.2181e-2 -2.6024e+3 -4.0347e+1 -4.0637e+1
 #       -Range:  0-300
 
-2.0000 F- + 1.0000 Gd+++  =  GdF2+
-        -llnl_gamma           4.0    
-        log_k           +7.9311
-	-delta_H	11.2968	kJ/mol	# Calculated enthalpy of reaction	GdF2+
+2 F- + Gd+3 = GdF2+
+        -llnl_gamma 4
+        log_k 7.9311
+	-delta_H 11.2968 kJ/mol # Calculated enthalpy of reaction GdF2+
 #	Enthalpy of formation:	-321.8 kcal/mol
-        -analytic 2.3793e+002 8.4732e-002 -5.4950e+003 -9.5689e+001 -8.5815e+001
+        -analytic 2.3793e+2 8.4732e-2 -5.495e+3 -9.5689e+1 -8.5815e+1
 #       -Range:  0-300
 
-3.0000 F- + 1.0000 Gd+++  =  GdF3
-        -llnl_gamma           3.0    
-        log_k           +10.4673
-	-delta_H	-11.506	kJ/mol	# Calculated enthalpy of reaction	GdF3
+3 F- + Gd+3 = GdF3
+        -llnl_gamma 3
+        log_k 10.4673
+	-delta_H -11.506 kJ/mol # Calculated enthalpy of reaction GdF3
 #	Enthalpy of formation:	-407.4 kcal/mol
-        -analytic 4.4257e+002 1.3500e-001 -1.0377e+004 -1.7680e+002 -1.6205e+002
+        -analytic 4.4257e+2 1.35e-1 -1.0377e+4 -1.768e+2 -1.6205e+2
 #       -Range:  0-300
 
-4.0000 F- + 1.0000 Gd+++  =  GdF4-
-        -llnl_gamma           4.0    
-        log_k           +12.4904
-	-delta_H	-52.3	kJ/mol	# Calculated enthalpy of reaction	GdF4-
+4 F- + Gd+3 = GdF4-
+        -llnl_gamma 4
+        log_k 12.4904
+	-delta_H -52.3 kJ/mol # Calculated enthalpy of reaction GdF4-
 #	Enthalpy of formation:	-497.3 kcal/mol
-        -analytic 4.9026e+002 1.3534e-001 -1.0586e+004 -1.9501e+002 -1.6533e+002
+        -analytic 4.9026e+2 1.3534e-1 -1.0586e+4 -1.9501e+2 -1.6533e+2
 #       -Range:  0-300
 
-1.0000 HPO4-- + 1.0000 H+ + 1.0000 Gd+++  =  GdH2PO4++
-        -llnl_gamma           4.5    
-        log_k           +9.4484
-	-delta_H	-14.9996	kJ/mol	# Calculated enthalpy of reaction	GdH2PO4+2
+HPO4-2 + H+ + Gd+3 = GdH2PO4+2
+        -llnl_gamma 4.5
+        log_k 9.4484
+	-delta_H -14.9996 kJ/mol # Calculated enthalpy of reaction GdH2PO4+2
 #	Enthalpy of formation:	-476.6 kcal/mol
-        -analytic 1.1058e+002 6.4124e-002 1.3451e+002 -4.8758e+001 2.0660e+000
+        -analytic 1.1058e+2 6.4124e-2 1.3451e+2 -4.8758e+1 2.066e+0
 #       -Range:  0-300
 
-1.0000 HCO3- + 1.0000 Gd+++  =  GdHCO3++
-        -llnl_gamma           4.5    
-        log_k           +1.6991
-	-delta_H	10.0332	kJ/mol	# Calculated enthalpy of reaction	GdHCO3+2
+HCO3- + Gd+3 = GdHCO3+2
+        -llnl_gamma 4.5
+        log_k 1.6991
+	-delta_H 10.0332 kJ/mol # Calculated enthalpy of reaction GdHCO3+2
 #	Enthalpy of formation:	-326.7 kcal/mol
-        -analytic 4.1973e+001 3.2521e-002 -2.3475e+002 -1.9864e+001 -3.6757e+000
+        -analytic 4.1973e+1 3.2521e-2 -2.3475e+2 -1.9864e+1 -3.6757e+0
 #       -Range:  0-300
 
-1.0000 HPO4-- + 1.0000 Gd+++  =  GdHPO4+
-        -llnl_gamma           4.0    
-        log_k           -185.109
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	GdHPO4+
+HPO4-2 + Gd+3 = GdHPO4+
+        -llnl_gamma 4
+        log_k -185.109
+	-delta_H 0 # Not possible to calculate enthalpy of reaction GdHPO4+
 #	Enthalpy of formation:	-0 kcal/mol
- 
-1.0000 NO3- + 1.0000 Gd+++  =  GdNO3++
-        -llnl_gamma           4.5    
-        log_k           +0.4347
-	-delta_H	-25.8195	kJ/mol	# Calculated enthalpy of reaction	GdNO3+2
+
+NO3- + Gd+3 = GdNO3+2
+        -llnl_gamma 4.5
+        log_k 0.4347
+	-delta_H -25.8195 kJ/mol # Calculated enthalpy of reaction GdNO3+2
 #	Enthalpy of formation:	-219.8 kcal/mol
-        -analytic 2.0253e+001 2.6372e-002 1.8785e+003 -1.3723e+001 2.9306e+001
+        -analytic 2.0253e+1 2.6372e-2 1.8785e+3 -1.3723e+1 2.9306e+1
 #       -Range:  0-300
 
-1.0000 H2O + 1.0000 Gd+++  =  GdO+ +2.0000 H+
-        -llnl_gamma           4.0    
-        log_k           -16.337
-	-delta_H	113.039	kJ/mol	# Calculated enthalpy of reaction	GdO+
+H2O + Gd+3 = GdO+ + 2 H+
+        -llnl_gamma 4
+        log_k -16.337
+	-delta_H 113.039 kJ/mol # Calculated enthalpy of reaction GdO+
 #	Enthalpy of formation:	-205.5 kcal/mol
-        -analytic 2.0599e+002 3.2521e-002 -1.4547e+004 -7.4048e+001 -2.2705e+002
+        -analytic 2.0599e+2 3.2521e-2 -1.4547e+4 -7.4048e+1 -2.2705e+2
 #       -Range:  0-300
 
-2.0000 H2O + 1.0000 Gd+++  =  GdO2- +4.0000 H+
-        -llnl_gamma           4.0    
-        log_k           -34.4333
-	-delta_H	283.817	kJ/mol	# Calculated enthalpy of reaction	GdO2-
+2 H2O + Gd+3 = GdO2- + 4 H+
+        -llnl_gamma 4
+        log_k -34.4333
+	-delta_H 283.817 kJ/mol # Calculated enthalpy of reaction GdO2-
 #	Enthalpy of formation:	-233 kcal/mol
-        -analytic 1.2067e+002 6.6276e-003 -1.5531e+004 -4.0448e+001 -4.3587e+005
+        -analytic 1.2067e+2 6.6276e-3 -1.5531e+4 -4.0448e+1 -4.3587e+5
 #       -Range:  0-300
 
-2.0000 H2O + 1.0000 Gd+++  =  GdO2H +3.0000 H+
-        -llnl_gamma           3.0    
-        log_k           -25.2707
-	-delta_H	224.405	kJ/mol	# Calculated enthalpy of reaction	GdO2H
+2 H2O + Gd+3 = GdO2H + 3 H+
+        -llnl_gamma 3
+        log_k -25.2707
+	-delta_H 224.405 kJ/mol # Calculated enthalpy of reaction GdO2H
 #	Enthalpy of formation:	-247.2 kcal/mol
-        -analytic 3.6324e+002 4.7938e-002 -2.4275e+004 -1.2988e+002 -3.7889e+002
+        -analytic 3.6324e+2 4.7938e-2 -2.4275e+4 -1.2988e+2 -3.7889e+2
 #       -Range:  0-300
 
-1.0000 H2O + 1.0000 Gd+++  =  GdOH++ +1.0000 H+
-        -llnl_gamma           4.5    
-        log_k           -7.9075
-	-delta_H	79.9855	kJ/mol	# Calculated enthalpy of reaction	GdOH+2
+H2O + Gd+3 = GdOH+2 + H+
+        -llnl_gamma 4.5
+        log_k -7.9075
+	-delta_H 79.9855 kJ/mol # Calculated enthalpy of reaction GdOH+2
 #	Enthalpy of formation:	-213.4 kcal/mol
-        -analytic 8.3265e+001 1.4153e-002 -6.8229e+003 -2.9301e+001 -1.0649e+002
+        -analytic 8.3265e+1 1.4153e-2 -6.8229e+3 -2.9301e+1 -1.0649e+2
 #       -Range:  0-300
 
-1.0000 HPO4-- + 1.0000 Gd+++  =  GdPO4 +1.0000 H+
-        -llnl_gamma           3.0    
-        log_k           -0.1218
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	GdPO4
+HPO4-2 + Gd+3 = GdPO4 + H+
+        -llnl_gamma 3
+        log_k -0.1218
+	-delta_H 0 # Not possible to calculate enthalpy of reaction GdPO4
 #	Enthalpy of formation:	-0 kcal/mol
- 
-1.0000 SO4-- + 1.0000 Gd+++  =  GdSO4+
-        -llnl_gamma           4.0    
-        log_k           -3.687
-	-delta_H	20.0832	kJ/mol	# Calculated enthalpy of reaction	GdSO4+
+
+SO4-2 + Gd+3 = GdSO4+
+        -llnl_gamma 4
+        log_k -3.687
+	-delta_H 20.0832 kJ/mol # Calculated enthalpy of reaction GdSO4+
 #	Enthalpy of formation:	-376.8 kcal/mol
-        -analytic 3.0783e+002 8.6798e-002 -1.1246e+004 -1.2109e+002 -1.7557e+002
+        -analytic 3.0783e+2 8.6798e-2 -1.1246e+4 -1.2109e+2 -1.7557e+2
 #       -Range:  0-300
 
-1.0000 O_phthalate-2 + 1.0000 H+  =  H(O_phthalate)-
-        -llnl_gamma           4.0    
-        log_k           +5.4080
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	H(O_phthalate)-
+O_phthalate-2 + H+ = H(O_phthalate)-
+        -llnl_gamma 4
+        log_k 5.408
+	-delta_H 0 # Not possible to calculate enthalpy of reaction H(O_phthalate)-
 #	Enthalpy of formation:	-0 kcal/mol
- 
-2.0000 H+ + 1.0000 CrO4--  =  H2CrO4
-        -llnl_gamma           3.0    
-        log_k           +5.1750
-	-delta_H	42.8274	kJ/mol	# Calculated enthalpy of reaction	H2CrO4
+
+2 H+ + CrO4-2 = H2CrO4
+        -llnl_gamma 3
+        log_k 5.175
+	-delta_H 42.8274 kJ/mol # Calculated enthalpy of reaction H2CrO4
 #	Enthalpy of formation:	-200.364 kcal/mol
-        -analytic 4.2958e+002 1.4939e-001 -1.1474e+004 -1.7396e+002 -1.9499e+002
+        -analytic 4.2958e+2 1.4939e-1 -1.1474e+4 -1.7396e+2 -1.9499e+2
 #       -Range:  0-200
 
-2.0000 H+ + 2.0000 F-  =  H2F2
-        -llnl_gamma           3.0    
-        log_k           +6.7680
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	H2F2
+2 H+ + 2 F- = H2F2
+        -llnl_gamma 3
+        log_k 6.768
+	-delta_H 0 # Not possible to calculate enthalpy of reaction H2F2
 #	Enthalpy of formation:	-0 kcal/mol
- 
-2.0000 HPO4-- + 2.0000 H+  =  H2P2O7-- +1.0000 H2O
-        -llnl_gamma           4.0    
-        log_k           +12.0709
-	-delta_H	19.7192	kJ/mol	# Calculated enthalpy of reaction	H2P2O7-2
+
+2 HPO4-2 + 2 H+ = H2P2O7-2 + H2O
+        -llnl_gamma 4
+        log_k 12.0709
+	-delta_H 19.7192 kJ/mol # Calculated enthalpy of reaction H2P2O7-2
 #	Enthalpy of formation:	-544.6 kcal/mol
-        -analytic 1.4825e+002 6.7021e-002 -2.8329e+003 -5.9251e+001 -4.4248e+001
+        -analytic 1.4825e+2 6.7021e-2 -2.8329e+3 -5.9251e+1 -4.4248e+1
 #       -Range:  0-300
 
-3.0000 H+ + 1.0000 HPO4-- + 1.0000 F-  =  H2PO3F +1.0000 H2O
-        -llnl_gamma           3.0    
-        log_k           +12.1047
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	H2PO3F
+3 H+ + HPO4-2 + F- = H2PO3F + H2O
+        -llnl_gamma 3
+        log_k 12.1047
+	-delta_H 0 # Not possible to calculate enthalpy of reaction H2PO3F
 #	Enthalpy of formation:	-0 kcal/mol
- 
-1.0000 HPO4-- + 1.0000 H+  =  H2PO4-
-        -llnl_gamma           4.0    
-        log_k           +7.2054
-	-delta_H	-4.20492	kJ/mol	# Calculated enthalpy of reaction	H2PO4-
+
+HPO4-2 + H+ = H2PO4-
+        -llnl_gamma 4
+        log_k 7.2054
+	-delta_H -4.20492 kJ/mol # Calculated enthalpy of reaction H2PO4-
 #	Enthalpy of formation:	-309.82 kcal/mol
-        -analytic 8.2149e+001 3.4077e-002 -1.0431e+003 -3.2970e+001 -1.6301e+001
+        -analytic 8.2149e+1 3.4077e-2 -1.0431e+3 -3.297e+1 -1.6301e+1
 #       -Range:  0-300
 
 #1.0000 HS- + 1.0000 H+  =  H2S
-#        -llnl_gamma           3.0    
+#        -llnl_gamma           3.0
 #        log_k           +6.99
 #        -analytic 1.2833e+002 5.1641e-002 -1.1681e+003 -5.3665e+001 -1.8266e+001
 #       -Range:  0-300
-# these (above) H2S values are from 
+# these (above) H2S values are from
 # Suleimenov & Seward, Geochim. Cosmochim. Acta, v. 61, p. 5187-5198.
 # values below are the original Thermo.com.v8.r6.230 data from somewhere
 
-1.0000 HS- + 1.0000 H+  =  H2S
-        -llnl_gamma           3.0    
-        log_k           +6.9877
-	-delta_H	-21.5518	kJ/mol	# Calculated enthalpy of reaction	H2S
+HS- + H+ = H2S
+        -llnl_gamma 3
+        log_k 6.9877
+	-delta_H -21.5518 kJ/mol # Calculated enthalpy of reaction H2S
 #	Enthalpy of formation:	-9.001 kcal/mol
-        -analytic 3.9283e+001 2.8727e-002  1.3477e+003 -1.8331e+001  2.1018e+001
+        -analytic 3.9283e+1 2.8727e-2 1.3477e+3 -1.8331e+1 2.1018e+1
 #       -Range:  0-300
 
-2.0000 H+ + 1.0000 SO3--  =  H2SO3
-        -llnl_gamma           3.0    
-        log_k           +9.2132
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	H2SO3
+2 H+ + SO3-2 = H2SO3
+        -llnl_gamma 3
+        log_k 9.2132
+	-delta_H 0 # Not possible to calculate enthalpy of reaction H2SO3
 #	Enthalpy of formation:	-0 kcal/mol
- 
-2.0000 H+ + 1.0000 SO4--  =  H2SO4
-        -llnl_gamma           3.0    
-        log_k           -1.0209
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	H2SO4
+
+2 H+ + SO4-2 = H2SO4
+        -llnl_gamma 3
+        log_k -1.0209
+	-delta_H 0 # Not possible to calculate enthalpy of reaction H2SO4
 #	Enthalpy of formation:	-0 kcal/mol
- 
-2.0000 H+ + 1.0000 Se--  =  H2Se
-        -llnl_gamma           3.0    
-        log_k           +18.7606
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	H2Se
+
+2 H+ + Se-2 = H2Se
+        -llnl_gamma 3
+        log_k 18.7606
+	-delta_H 0 # Not possible to calculate enthalpy of reaction H2Se
 #	Enthalpy of formation:	19.412 kJ/mol
-        -analytic 3.6902e+002 1.2855e-001 -5.5900e+003 -1.4946e+002 -9.5054e+001
+        -analytic 3.6902e+2 1.2855e-1 -5.59e+3 -1.4946e+2 -9.5054e+1
 #       -Range:  0-200
 
-2.0000 H+ + 1.0000 SeO3--  =  H2SeO3
-        -llnl_gamma           3.0    
-        log_k           +9.8589
-	-delta_H	1.7238	kJ/mol	# Calculated enthalpy of reaction	H2SeO3
+2 H+ + SeO3-2 = H2SeO3
+        -llnl_gamma 3
+        log_k 9.8589
+	-delta_H 1.7238 kJ/mol # Calculated enthalpy of reaction H2SeO3
 #	Enthalpy of formation:	-507.469 kJ/mol
-        -analytic 2.7850e+002 1.0460e-001 -5.4934e+003 -1.1371e+002 -9.3383e+001
+        -analytic 2.785e+2 1.046e-1 -5.4934e+3 -1.1371e+2 -9.3383e+1
 #       -Range:  0-200
 
-2.0000 H2O + 1.0000 SiO2  =  H2SiO4-- +2.0000 H+
-        -llnl_gamma           4.0    
-        log_k           -22.96
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	H2SiO4-2
+2 H2O + SiO2 = H2SiO4-2 + 2 H+
+        -llnl_gamma 4
+        log_k -22.96
+	-delta_H 0 # Not possible to calculate enthalpy of reaction H2SiO4-2
 #	Enthalpy of formation:	-0 kcal/mol
- 
-2.0000 H+ + 1.0000 TcO4--  =  H2TcO4
-        -llnl_gamma           3.0    
-        log_k           +9.0049
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	H2TcO4
+
+2 H+ + TcO4-2 = H2TcO4
+        -llnl_gamma 3
+        log_k 9.0049
+	-delta_H 0 # Not possible to calculate enthalpy of reaction H2TcO4
 #	Enthalpy of formation:	-0 kcal/mol
- 
-2.0000 H2O + 1.0000 VO2+ =  H2VO4- + 2.0000 H+
-        -llnl_gamma           4.0    
-        log_k           -7.0922
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	H2VO4-
+
+2 H2O + VO2+ = H2VO4- + 2 H+
+        -llnl_gamma 4
+        log_k -7.0922
+	-delta_H 0 # Not possible to calculate enthalpy of reaction H2VO4-
 #	Enthalpy of formation:	-0 kcal/mol
-        -analytic 1.7105e+001   -1.7503e-002   -4.2671e+003   -1.8910e+000   -6.6589e+001
+        -analytic 1.7105e+1 -1.7503e-2 -4.2671e+3 -1.891e+0 -6.6589e+1
 #       -Range:  0-300
 
-1.0000 H2AsO4- + 1.0000 H+  =  H3AsO4
-        -llnl_gamma           3.0    
-        log_k           +2.2492
-	-delta_H	7.17876	kJ/mol	# Calculated enthalpy of reaction	H3AsO4
+H2AsO4- + H+ = H3AsO4
+        -llnl_gamma 3
+        log_k 2.2492
+	-delta_H 7.17876 kJ/mol # Calculated enthalpy of reaction H3AsO4
 #	Enthalpy of formation:	-902.381 kJ/mol
-        -analytic 1.4043e+002 4.6288e-002 -3.5868e+003 -5.6560e+001 -6.0957e+001
+        -analytic 1.4043e+2 4.6288e-2 -3.5868e+3 -5.656e+1 -6.0957e+1
 #       -Range:  0-200
 
-3.0000 H+ + 2.0000 HPO4--  =  H3P2O7- +1.0000 H2O
-        -llnl_gamma           4.0    
-        log_k           +14.4165
-	-delta_H	21.8112	kJ/mol	# Calculated enthalpy of reaction	H3P2O7-
+3 H+ + 2 HPO4-2 = H3P2O7- + H2O
+        -llnl_gamma 4
+        log_k 14.4165
+	-delta_H 21.8112 kJ/mol # Calculated enthalpy of reaction H3P2O7-
 #	Enthalpy of formation:	-544.1 kcal/mol
-        -analytic 2.3157e+002 1.0161e-001 -4.3723e+003 -9.4050e+001 -6.8295e+001
+        -analytic 2.3157e+2 1.0161e-1 -4.3723e+3 -9.405e+1 -6.8295e+1
 #       -Range:  0-300
 
-2.0000 H+ + 1.0000 HPO4--  =  H3PO4
-        -llnl_gamma           3.0    
-        log_k           +9.3751
-	-delta_H	3.74468	kJ/mol	# Calculated enthalpy of reaction	H3PO4
+2 H+ + HPO4-2 = H3PO4
+        -llnl_gamma 3
+        log_k 9.3751
+	-delta_H 3.74468 kJ/mol # Calculated enthalpy of reaction H3PO4
 #	Enthalpy of formation:	-307.92 kcal/mol
-        -analytic 1.8380e+002 6.7320e-002 -3.7792e+003 -7.3463e+001 -5.9025e+001
+        -analytic 1.838e+2 6.732e-2 -3.7792e+3 -7.3463e+1 -5.9025e+1
 #       -Range:  0-300
 
-8.0000 H2O + 4.0000 SiO2  =  H4(H2SiO4)4---- +4.0000 H+
-        -llnl_gamma           4.0    
-        log_k           -35.94
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	H4(H2SiO4)4-4
+8 H2O + 4 SiO2 = H4(H2SiO4)4-4 + 4 H+
+        -llnl_gamma 4
+        log_k -35.94
+	-delta_H 0 # Not possible to calculate enthalpy of reaction H4(H2SiO4)4-4
 #	Enthalpy of formation:	-0 kcal/mol
- 
-4.0000 H+ + 2.0000 HPO4--  =  H4P2O7 +1.0000 H2O
-        -llnl_gamma           3.0    
-        log_k           +15.9263
-	-delta_H	29.7226	kJ/mol	# Calculated enthalpy of reaction	H4P2O7
+
+4 H+ + 2 HPO4-2 = H4P2O7 + H2O
+        -llnl_gamma 3
+        log_k 15.9263
+	-delta_H 29.7226 kJ/mol # Calculated enthalpy of reaction H4P2O7
 #	Enthalpy of formation:	-2268.6 kJ/mol
-        -analytic 6.9026e+002 2.4309e-001 -1.6165e+004 -2.7989e+002 -2.7475e+002
+        -analytic 6.9026e+2 2.4309e-1 -1.6165e+4 -2.7989e+2 -2.7475e+2
 #       -Range:  0-200
 
-8.0000 H2O + 4.0000 SiO2  =  H6(H2SiO4)4-- +2.0000 H+
-        -llnl_gamma           4.0    
-        log_k           -13.64
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	H6(H2SiO4)4-2
+8 H2O + 4 SiO2 = H6(H2SiO4)4-2 + 2 H+
+        -llnl_gamma 4
+        log_k -13.64
+	-delta_H 0 # Not possible to calculate enthalpy of reaction H6(H2SiO4)4-2
 #	Enthalpy of formation:	-0 kcal/mol
- 
-2.0000 H2O + 1.0000 Al+++  =  HAlO2 +3.0000 H+
-        -llnl_gamma           3.0    
-        log_k           -16.4329
-	-delta_H	144.704	kJ/mol	# Calculated enthalpy of reaction	HAlO2
+
+2 H2O + Al+3 = HAlO2 + 3 H+
+        -llnl_gamma 3
+        log_k -16.4329
+	-delta_H 144.704 kJ/mol # Calculated enthalpy of reaction HAlO2
 #	Enthalpy of formation:	-230.73 kcal/mol
-        -analytic 4.2012e+001 1.9980e-002 -7.7847e+003 -1.5470e+001 -1.2149e+002
+        -analytic 4.2012e+1 1.998e-2 -7.7847e+3 -1.547e+1 -1.2149e+2
 #       -Range:  0-300
 
-1.0000 H2AsO3- + 1.0000 H+  =  HAsO2 +1.0000 H2O
-        -llnl_gamma           3.0    
-        log_k            9.2792 
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	HAsO2
+H2AsO3- + H+ = HAsO2 + H2O
+        -llnl_gamma 3
+        log_k 9.2792
+	-delta_H 0 # Not possible to calculate enthalpy of reaction HAsO2
 #	Enthalpy of formation:	-0 kcal/mol
-        -analytic 3.1290e+002    9.3052e-002   -6.5052e+003   -1.2510e+002   -1.1058e+002
+        -analytic 3.129e+2 9.3052e-2 -6.5052e+3 -1.251e+2 -1.1058e+2
 #       -Range:  0-200
 
-1.0000 H2AsO4- + 1.0000 H+ + 1.0000 F-  =  HAsO3F- +1.0000 H2O
-        -llnl_gamma           4.0    
-        log_k           +46.1158
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	HAsO3F-
+H2AsO4- + H+ + F- = HAsO3F- + H2O
+        -llnl_gamma 4
+        log_k 46.1158
+	-delta_H 0 # Not possible to calculate enthalpy of reaction HAsO3F-
 #	Enthalpy of formation:	-0 kcal/mol
- 
-1.0000 H2AsO4-  =  HAsO4-- +1.0000 H+
-        -llnl_gamma           4.0    
-        log_k           -6.7583
-	-delta_H	3.22168	kJ/mol	# Calculated enthalpy of reaction	HAsO4-2
+
+H2AsO4- = HAsO4-2 + H+
+        -llnl_gamma 4
+        log_k -6.7583
+	-delta_H 3.22168 kJ/mol # Calculated enthalpy of reaction HAsO4-2
 #	Enthalpy of formation:	-216.62 kcal/mol
-        -analytic -8.4546e+001 -3.4630e-002 1.1829e+003 3.3997e+001 1.8483e+001
+        -analytic -8.4546e+1 -3.463e-2 1.1829e+3 3.3997e+1 1.8483e+1
 #       -Range:  0-300
 
-3.0000 H+ + 2.0000 HS- + 1.0000 H2AsO3-  =  HAsS2 +3.0000 H2O
-        -llnl_gamma           3.0    
-        log_k           +30.4803
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	HAsS2
+3 H+ + 2 HS- + H2AsO3- = HAsS2 + 3 H2O
+        -llnl_gamma 3
+        log_k 30.4803
+	-delta_H 0 # Not possible to calculate enthalpy of reaction HAsS2
 #	Enthalpy of formation:	-0 kcal/mol
- 
-1.0000 H+ + 1.0000 BrO-  =  HBrO
-        -llnl_gamma           3.0    
-        log_k           +8.3889
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	HBrO
+
+H+ + BrO- = HBrO
+        -llnl_gamma 3
+        log_k 8.3889
+	-delta_H 0 # Not possible to calculate enthalpy of reaction HBrO
 #	Enthalpy of formation:	-0 kcal/mol
- 
-1.0000 H+ + 1.0000 Cyanide-  =  HCyanide
-        -llnl_gamma           3.0    
-        log_k           +9.2359
-	-delta_H	-43.5136	kJ/mol	# Calculated enthalpy of reaction	HCyanide
+
+H+ + Cyanide- = HCyanide
+        -llnl_gamma 3
+        log_k 9.2359
+	-delta_H -43.5136 kJ/mol # Calculated enthalpy of reaction HCyanide
 #	Enthalpy of formation:	25.6 kcal/mol
-        -analytic 1.0536e+001 2.3105e-002 3.3038e+003 -7.7786e+000 5.1550e+001
+        -analytic 1.0536e+1 2.3105e-2 3.3038e+3 -7.7786e+0 5.155e+1
 #       -Range:  0-300
 
-1.0000 H+ + 1.0000 Cl-  =  HCl
-        -llnl_gamma           3.0    
-        log_k           -0.67
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	HCl
+H+ + Cl- = HCl
+        -llnl_gamma 3
+        log_k -0.67
+	-delta_H 0 # Not possible to calculate enthalpy of reaction HCl
 #	Enthalpy of formation:	-0 kcal/mol
-        -analytic 4.1893e+002 1.1103e-001 -1.1784e+004 -1.6697e+002 -1.8400e+002
+        -analytic 4.1893e+2 1.1103e-1 -1.1784e+4 -1.6697e+2 -1.84e+2
 #       -Range:  0-300
 
-1.0000 H+ + 1.0000 ClO-  =  HClO
-        -llnl_gamma           3.0    
-        log_k           +7.5692
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	HClO
+H+ + ClO- = HClO
+        -llnl_gamma 3
+        log_k 7.5692
+	-delta_H 0 # Not possible to calculate enthalpy of reaction HClO
 #	Enthalpy of formation:	-0 kcal/mol
- 
-1.0000 H+ + 1.0000 ClO2-  =  HClO2
-        -llnl_gamma           3.0    
-        log_k           +3.1698
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	HClO2
+
+H+ + ClO2- = HClO2
+        -llnl_gamma 3
+        log_k 3.1698
+	-delta_H 0 # Not possible to calculate enthalpy of reaction HClO2
 #	Enthalpy of formation:	-0 kcal/mol
- 
-2.0000 H2O + 1.0000 Co++  =  HCoO2- +3.0000 H+
-        -llnl_gamma           4.0    
-        log_k           -21.243
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	HCoO2-
+
+2 H2O + Co+2 = HCoO2- + 3 H+
+        -llnl_gamma 4
+        log_k -21.243
+	-delta_H 0 # Not possible to calculate enthalpy of reaction HCoO2-
 #	Enthalpy of formation:	-0 kcal/mol
- 
-1.0000 H+ + 1.0000 CrO4--  =  HCrO4-
-        -llnl_gamma           4.0    
-        log_k           +6.4944
-	-delta_H	2.9288	kJ/mol	# Calculated enthalpy of reaction	HCrO4-
+
+H+ + CrO4-2 = HCrO4-
+        -llnl_gamma 4
+        log_k 6.4944
+	-delta_H 2.9288 kJ/mol # Calculated enthalpy of reaction HCrO4-
 #	Enthalpy of formation:	-209.9 kcal/mol
-        -analytic 4.4944e+001 3.2740e-002 1.8400e+002 -1.9722e+001 2.8578e+000
+        -analytic 4.4944e+1 3.274e-2 1.84e+2 -1.9722e+1 2.8578e+0
 #       -Range:  0-300
 
-1.0000 H+ + 1.0000 F-  =  HF
-        -llnl_gamma           3.0    
-        log_k           +3.1681
-	-delta_H	13.87	kJ/mol	# Calculated enthalpy of reaction	HF
+H+ + F- = HF
+        -llnl_gamma 3
+        log_k 3.1681
+	-delta_H 13.87 kJ/mol # Calculated enthalpy of reaction HF
 #	Enthalpy of formation:	-76.835 kcal/mol
-        -analytic 8.6626e+001 3.2861e-002 -2.3026e+003 -3.4559e+001 -3.5956e+001
+        -analytic 8.6626e+1 3.2861e-2 -2.3026e+3 -3.4559e+1 -3.5956e+1
 #       -Range:  0-300
 
-2.0000 F- + 1.0000 H+  =  HF2-
-        -llnl_gamma           4.0    
-        log_k           +2.5509
-	-delta_H	20.7526	kJ/mol	# Calculated enthalpy of reaction	HF2-
+2 F- + H+ = HF2-
+        -llnl_gamma 4
+        log_k 2.5509
+	-delta_H 20.7526 kJ/mol # Calculated enthalpy of reaction HF2-
 #	Enthalpy of formation:	-155.34 kcal/mol
-        -analytic 1.4359e+002 4.0866e-002 -4.6776e+003 -5.5574e+001 -7.3032e+001
+        -analytic 1.4359e+2 4.0866e-2 -4.6776e+3 -5.5574e+1 -7.3032e+1
 #       -Range:  0-300
 
-1.0000 IO3- + 1.0000 H+  =  HIO3
-        -llnl_gamma           3.0    
-        log_k           +0.4915
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	HIO3
+IO3- + H+ = HIO3
+        -llnl_gamma 3
+        log_k 0.4915
+	-delta_H 0 # Not possible to calculate enthalpy of reaction HIO3
 #	Enthalpy of formation:	-0 kcal/mol
- 
-1.0000 N3- + 1.0000 H+  =  HN3
-        -llnl_gamma           3.0    
-        log_k           +4.7001
-	-delta_H	-15	kJ/mol	# Calculated enthalpy of reaction	HN3
+
+N3- + H+ = HN3
+        -llnl_gamma 3
+        log_k 4.7001
+	-delta_H -15 kJ/mol # Calculated enthalpy of reaction HN3
 #	Enthalpy of formation:	260.14 kJ/mol
-        -analytic 6.9976e+001 2.4359e-002 -7.1947e+002 -2.8339e+001 -1.2242e+001
+        -analytic 6.9976e+1 2.4359e-2 -7.1947e+2 -2.8339e+1 -1.2242e+1
 #       -Range:  0-200
 
-1.0000 NO2- + 1.0000 H+  =  HNO2
-        -llnl_gamma           3.0    
-        log_k           +3.2206
-	-delta_H	-14.782	kJ/mol	# Calculated enthalpy of reaction	HNO2
+NO2- + H+ = HNO2
+        -llnl_gamma 3
+        log_k 3.2206
+	-delta_H -14.782 kJ/mol # Calculated enthalpy of reaction HNO2
 #	Enthalpy of formation:	-119.382 kJ/mol
-        -analytic 1.9653e+000 -1.1603e-004 0.0000e+000 0.0000e+000 1.1569e+005
+        -analytic 1.9653e+0 -1.1603e-4 0e+0 0e+0 1.1569e+5
 #       -Range:  0-200
 
-1.0000 NO3- + 1.0000 H+  =  HNO3
-        -llnl_gamma           3.0    
-        log_k           -1.3025
-	-delta_H	16.8155	kJ/mol	# Calculated enthalpy of reaction	HNO3
+NO3- + H+ = HNO3
+        -llnl_gamma 3
+        log_k -1.3025
+	-delta_H 16.8155 kJ/mol # Calculated enthalpy of reaction HNO3
 #	Enthalpy of formation:	-45.41 kcal/mol
-        -analytic 9.9744e+001 3.4866e-002 -3.0975e+003 -4.0830e+001 -4.8363e+001
+        -analytic 9.9744e+1 3.4866e-2 -3.0975e+3 -4.083e+1 -4.8363e+1
 #       -Range:  0-300
 
-2.0000 HPO4-- + 1.0000 H+  =  HP2O7--- +1.0000 H2O
-        -llnl_gamma           4.0    
-        log_k           +5.4498
-	-delta_H	23.3326	kJ/mol	# Calculated enthalpy of reaction	HP2O7-3
+2 HPO4-2 + H+ = HP2O7-3 + H2O
+        -llnl_gamma 4
+        log_k 5.4498
+	-delta_H 23.3326 kJ/mol # Calculated enthalpy of reaction HP2O7-3
 #	Enthalpy of formation:	-2274.99 kJ/mol
-        -analytic 3.9159e+002 1.5438e-001 -8.7071e+003 -1.6283e+002 -1.3598e+002
+        -analytic 3.9159e+2 1.5438e-1 -8.7071e+3 -1.6283e+2 -1.3598e+2
 #       -Range:  0-300
 
-2.0000 H+ + 1.0000 HPO4-- + 1.0000 F-  =  HPO3F- +1.0000 H2O
-        -llnl_gamma           4.0    
-        log_k           +11.2988
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	HPO3F-
+2 H+ + HPO4-2 + F- = HPO3F- + H2O
+        -llnl_gamma 4
+        log_k 11.2988
+	-delta_H 0 # Not possible to calculate enthalpy of reaction HPO3F-
 #	Enthalpy of formation:	-0 kcal/mol
- 
-1.0000 RuO4 + 1.0000 H2O  =  HRuO5- +1.0000 H+
-        -llnl_gamma           4.0    
-        log_k           -11.5244
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	HRuO5-
+
+RuO4 + H2O = HRuO5- + H+
+        -llnl_gamma 4
+        log_k -11.5244
+	-delta_H 0 # Not possible to calculate enthalpy of reaction HRuO5-
 #	Enthalpy of formation:	-0 kcal/mol
- 
-1.0000 H+ + 1.0000 S2O3--  =  HS2O3-
-        -llnl_gamma           4.0    
-        log_k            1.0139
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	HS2O3-
+
+H+ + S2O3-2 = HS2O3-
+        -llnl_gamma 4
+        log_k 1.0139
+	-delta_H 0 # Not possible to calculate enthalpy of reaction HS2O3-
 #	Enthalpy of formation:	-0 kcal/mol
- 
-1.0000 SO3-- + 1.0000 H+  =  HSO3-
-        -llnl_gamma           4.0    
-        log_k           +7.2054
-	-delta_H	9.33032	kJ/mol	# Calculated enthalpy of reaction	HSO3-
+
+SO3-2 + H+ = HSO3-
+        -llnl_gamma 4
+        log_k 7.2054
+	-delta_H 9.33032 kJ/mol # Calculated enthalpy of reaction HSO3-
 #	Enthalpy of formation:	-149.67 kcal/mol
-        -analytic 5.5899e+001 3.3623e-002 -5.0120e+002 -2.3040e+001 -7.8373e+000
+        -analytic 5.5899e+1 3.3623e-2 -5.012e+2 -2.304e+1 -7.8373e+0
 #       -Range:  0-300
 
-1.0000 SO4-- + 1.0000 H+  =  HSO4-
-        -llnl_gamma           4.0    
-        log_k           +1.9791
-	-delta_H	20.5016	kJ/mol	# Calculated enthalpy of reaction	HSO4-
+SO4-2 + H+ = HSO4-
+        -llnl_gamma 4
+        log_k 1.9791
+	-delta_H 20.5016 kJ/mol # Calculated enthalpy of reaction HSO4-
 #	Enthalpy of formation:	-212.5 kcal/mol
-        -analytic 4.9619e+001 3.0368e-002 -1.1558e+003 -2.1335e+001 -1.8051e+001
+        -analytic 4.9619e+1 3.0368e-2 -1.1558e+3 -2.1335e+1 -1.8051e+1
 #       -Range:  0-300
 
-4.0000 HS- + 3.0000 H+ + 2.0000 Sb(OH)3  =  HSb2S4- +6.0000 H2O
-        -llnl_gamma           4.0    
-        log_k           +50.6100
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	HSb2S4-
+4 HS- + 3 H+ + 2 Sb(OH)3 = HSb2S4- + 6 H2O
+        -llnl_gamma 4
+        log_k 50.61
+	-delta_H 0 # Not possible to calculate enthalpy of reaction HSb2S4-
 #	Enthalpy of formation:	-0 kcal/mol
-        -analytic 1.7540e+002 8.2177e-002 1.0786e+004 -7.4874e+001 1.6826e+002
+        -analytic 1.754e+2 8.2177e-2 1.0786e+4 -7.4874e+1 1.6826e+2
 #       -Range:  0-300
 
-1.0000 SeO3-- + 1.0000 H+  =  HSeO3-
-        -llnl_gamma           4.0    
-        log_k           +7.2861
-	-delta_H	-5.35552	kJ/mol	# Calculated enthalpy of reaction	HSeO3-
+SeO3-2 + H+ = HSeO3-
+        -llnl_gamma 4
+        log_k 7.2861
+	-delta_H -5.35552 kJ/mol # Calculated enthalpy of reaction HSeO3-
 #	Enthalpy of formation:	-122.98 kcal/mol
-        -analytic 5.0427e+001 3.2250e-002 2.9603e+002 -2.1711e+001 4.6044e+000
+        -analytic 5.0427e+1 3.225e-2 2.9603e+2 -2.1711e+1 4.6044e+0
 #       -Range:  0-300
 
-1.0000 SeO4-- + 1.0000 H+  =  HSeO4-
-        -llnl_gamma           4.0    
-        log_k           +1.9058
-	-delta_H	17.5728	kJ/mol	# Calculated enthalpy of reaction	HSeO4-
+SeO4-2 + H+ = HSeO4-
+        -llnl_gamma 4
+        log_k 1.9058
+	-delta_H 17.5728 kJ/mol # Calculated enthalpy of reaction HSeO4-
 #	Enthalpy of formation:	-139 kcal/mol
-        -analytic 1.4160e+002 3.9801e-002 -4.5392e+003 -5.5088e+001 -7.0872e+001
+        -analytic 1.416e+2 3.9801e-2 -4.5392e+3 -5.5088e+1 -7.0872e+1
 #       -Range:  0-300
 
-1.0000 SiO2 + 1.0000 H2O  =  HSiO3- +1.0000 H+
-        -llnl_gamma           4.0    
-        log_k           -9.9525
-	-delta_H	25.991	kJ/mol	# Calculated enthalpy of reaction	HSiO3-
+SiO2 + H2O = HSiO3- + H+
+        -llnl_gamma 4
+        log_k -9.9525
+	-delta_H 25.991 kJ/mol # Calculated enthalpy of reaction HSiO3-
 #	Enthalpy of formation:	-271.88 kcal/mol
-        -analytic 6.4211e+001 -2.4872e-002 -1.2707e+004 -1.4681e+001 1.0853e+006
+        -analytic 6.4211e+1 -2.4872e-2 -1.2707e+4 -1.4681e+1 1.0853e+6
 #       -Range:  0-300
 
-1.0000 TcO4-- + 1.0000 H+  =  HTcO4-
-        -llnl_gamma           4.0    
-        log_k           +8.7071
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	HTcO4-
+TcO4-2 + H+ = HTcO4-
+        -llnl_gamma 4
+        log_k 8.7071
+	-delta_H 0 # Not possible to calculate enthalpy of reaction HTcO4-
 #	Enthalpy of formation:	-0 kcal/mol
- 
-2.0000 H2O + 1.0000 VO2+ =  HVO4-- +3.0000 H+
-        -llnl_gamma           4.0    
-        log_k           -15.1553
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	HVO4-2
+
+2 H2O + VO2+ = HVO4-2 + 3 H+
+        -llnl_gamma 4
+        log_k -15.1553
+	-delta_H 0 # Not possible to calculate enthalpy of reaction HVO4-2
 #	Enthalpy of formation:	-0 kcal/mol
-        -analytic -7.0660e+001   -5.2457e-002   -3.5380e+003    3.3534e+001   -5.5186e+001
+        -analytic -7.066e+1 -5.2457e-2 -3.538e+3 3.3534e+1 -5.5186e+1
 #       -Range:  0-300
 
-5.0000 H2O + 1.0000 Hf++++  =  Hf(OH)5- +5.0000 H+
-        -llnl_gamma           4.0    
-        log_k           -17.1754
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Hf(OH)5-
+5 H2O + Hf+4 = Hf(OH)5- + 5 H+
+        -llnl_gamma 4
+        log_k -17.1754
+	-delta_H 0 # Not possible to calculate enthalpy of reaction Hf(OH)5-
 #	Enthalpy of formation:	-0 kcal/mol
- 
-1.0000 Hf++++ + 1.0000 H2O  =  HfOH+++ +1.0000 H+
-        -llnl_gamma           5.0    
-        log_k           -0.2951
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	HfOH+3
+
+Hf+4 + H2O = HfOH+3 + H+
+        -llnl_gamma 5
+        log_k -0.2951
+	-delta_H 0 # Not possible to calculate enthalpy of reaction HfOH+3
 #	Enthalpy of formation:	-0 kcal/mol
- 
-2.0000 HAcetate + 1.0000 Hg++  =  Hg(Acetate)2 +2.0000 H+
-        -llnl_gamma           3.0    
-        log_k           -2.6242
-	-delta_H	-30.334	kJ/mol	# Calculated enthalpy of reaction	Hg(Acetate)2
+
+2 HAcetate + Hg+2 = Hg(Acetate)2 + 2 H+
+        -llnl_gamma 3
+        log_k -2.6242
+	-delta_H -30.334 kJ/mol # Calculated enthalpy of reaction Hg(Acetate)2
 #	Enthalpy of formation:	-198.78 kcal/mol
-        -analytic -2.1959e+001 2.7774e-003 -3.2500e+003 7.7351e+000 9.1508e+005
+        -analytic -2.1959e+1 2.7774e-3 -3.25e+3 7.7351e+0 9.1508e+5
 #       -Range:  0-300
 
-3.0000 HAcetate + 1.0000 Hg++  =  Hg(Acetate)3- +3.0000 H+
-        -llnl_gamma           4.0    
-        log_k           -4.3247
-	-delta_H	-59.7057	kJ/mol	# Calculated enthalpy of reaction	Hg(Acetate)3-
+3 HAcetate + Hg+2 = Hg(Acetate)3- + 3 H+
+        -llnl_gamma 4
+        log_k -4.3247
+	-delta_H -59.7057 kJ/mol # Calculated enthalpy of reaction Hg(Acetate)3-
 #	Enthalpy of formation:	-321.9 kcal/mol
-        -analytic 2.1656e+001 -2.0392e-003 -1.2866e+004 -3.2932e+000 2.3073e+006
+        -analytic 2.1656e+1 -2.0392e-3 -1.2866e+4 -3.2932e+0 2.3073e+6
 #       -Range:  0-300
 
-1.0000 Hg++ + 1.0000 HAcetate  =  HgAcetate+ +1.0000 H+
-        -llnl_gamma           4.0    
-        log_k           -0.4691
-	-delta_H	-16.5686	kJ/mol	# Calculated enthalpy of reaction	HgAcetate+
+Hg+2 + HAcetate = HgAcetate+ + H+
+        -llnl_gamma 4
+        log_k -0.4691
+	-delta_H -16.5686 kJ/mol # Calculated enthalpy of reaction HgAcetate+
 #	Enthalpy of formation:	-79.39 kcal/mol
-        -analytic -1.6355e+001 1.9446e-003 -2.6676e+002 5.1978e+000 2.9805e+005
+        -analytic -1.6355e+1 1.9446e-3 -2.6676e+2 5.1978e+0 2.9805e+5
 #       -Range:  0-300
 
-2.0000 HAcetate + 1.0000 Ho+++  =  Ho(Acetate)2+ +2.0000 H+
-        -llnl_gamma           4.0    
-        log_k           -4.9844
-	-delta_H	-28.1583	kJ/mol	# Calculated enthalpy of reaction	Ho(Acetate)2+
+2 HAcetate + Ho+3 = Ho(Acetate)2+ + 2 H+
+        -llnl_gamma 4
+        log_k -4.9844
+	-delta_H -28.1583 kJ/mol # Calculated enthalpy of reaction Ho(Acetate)2+
 #	Enthalpy of formation:	-407.93 kcal/mol
-        -analytic -2.7925e+001 2.5599e-003 -1.4779e+003 8.0785e+000 6.3736e+005
+        -analytic -2.7925e+1 2.5599e-3 -1.4779e+3 8.0785e+0 6.3736e+5
 #       -Range:  0-300
 
-3.0000 HAcetate + 1.0000 Ho+++  =  Ho(Acetate)3 +3.0000 H+
-        -llnl_gamma           3.0    
-        log_k           -8.3783
-	-delta_H	-47.5721	kJ/mol	# Calculated enthalpy of reaction	Ho(Acetate)3
+3 HAcetate + Ho+3 = Ho(Acetate)3 + 3 H+
+        -llnl_gamma 3
+        log_k -8.3783
+	-delta_H -47.5721 kJ/mol # Calculated enthalpy of reaction Ho(Acetate)3
 #	Enthalpy of formation:	-528.67 kcal/mol
-        -analytic -6.5547e+001 -1.1963e-004 -1.8887e+002 1.9796e+001 7.9041e+005
+        -analytic -6.5547e+1 -1.1963e-4 -1.8887e+2 1.9796e+1 7.9041e+5
 #       -Range:  0-300
 
-2.0000 HCO3- + 1.0000 Ho+++  =  Ho(CO3)2- +2.0000 H+
-        -llnl_gamma           4.0    
-        log_k           -7.3576
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Ho(CO3)2-
+2 HCO3- + Ho+3 = Ho(CO3)2- + 2 H+
+        -llnl_gamma 4
+        log_k -7.3576
+	-delta_H 0 # Not possible to calculate enthalpy of reaction Ho(CO3)2-
 #	Enthalpy of formation:	-0 kcal/mol
- 
-2.0000 HPO4-- + 1.0000 Ho+++  =  Ho(HPO4)2-
-        -llnl_gamma           4.0    
-        log_k           +9.9000
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Ho(HPO4)2-
+
+2 HPO4-2 + Ho+3 = Ho(HPO4)2-
+        -llnl_gamma 4
+        log_k 9.9
+	-delta_H 0 # Not possible to calculate enthalpy of reaction Ho(HPO4)2-
 #	Enthalpy of formation:	-0 kcal/mol
- 
-2.0000 HPO4-- + 1.0000 Ho+++  =  Ho(PO4)2--- +2.0000 H+
-        -llnl_gamma           4.0    
-        log_k           -3.3437
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Ho(PO4)2-3
+
+2 HPO4-2 + Ho+3 = Ho(PO4)2-3 + 2 H+
+        -llnl_gamma 4
+        log_k -3.3437
+	-delta_H 0 # Not possible to calculate enthalpy of reaction Ho(PO4)2-3
 #	Enthalpy of formation:	-0 kcal/mol
- 
-2.0000 SO4-- + 1.0000 Ho+++  =  Ho(SO4)2-
-        -llnl_gamma           4.0    
-        log_k           +4.9000
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Ho(SO4)2-
+
+2 SO4-2 + Ho+3 = Ho(SO4)2-
+        -llnl_gamma 4
+        log_k 4.9
+	-delta_H 0 # Not possible to calculate enthalpy of reaction Ho(SO4)2-
 #	Enthalpy of formation:	-0 kcal/mol
- 
-1.0000 Ho+++ + 1.0000 HAcetate  =  HoAcetate++ +1.0000 H+
-        -llnl_gamma           4.5    
-        log_k           -2.1184
-	-delta_H	-14.3093	kJ/mol	# Calculated enthalpy of reaction	HoAcetate+2
+
+Ho+3 + HAcetate = HoAcetate+2 + H+
+        -llnl_gamma 4.5
+        log_k -2.1184
+	-delta_H -14.3093 kJ/mol # Calculated enthalpy of reaction HoAcetate+2
 #	Enthalpy of formation:	-288.52 kcal/mol
-        -analytic -1.8265e+001 1.0753e-003 -6.0695e+002 5.7211e+000 3.3055e+005
+        -analytic -1.8265e+1 1.0753e-3 -6.0695e+2 5.7211e+0 3.3055e+5
 #       -Range:  0-300
 
-1.0000 Ho+++ + 1.0000 HCO3-  =  HoCO3+ +1.0000 H+
-        -llnl_gamma           4.0    
-        log_k           -2.2591
-	-delta_H	89.1108	kJ/mol	# Calculated enthalpy of reaction	HoCO3+
+Ho+3 + HCO3- = HoCO3+ + H+
+        -llnl_gamma 4
+        log_k -2.2591
+	-delta_H 89.1108 kJ/mol # Calculated enthalpy of reaction HoCO3+
 #	Enthalpy of formation:	-312.6 kcal/mol
-        -analytic 2.3773e+002 5.4448e-002 -6.9916e+003 -9.4063e+001 -1.0917e+002
+        -analytic 2.3773e+2 5.4448e-2 -6.9916e+3 -9.4063e+1 -1.0917e+2
 #       -Range:  0-300
 
-1.0000 Ho+++ + 1.0000 Cl-  =  HoCl++
-        -llnl_gamma           4.5    
-        log_k           +0.2353
-	-delta_H	13.9453	kJ/mol	# Calculated enthalpy of reaction	HoCl+2
+Ho+3 + Cl- = HoCl+2
+        -llnl_gamma 4.5
+        log_k 0.2353
+	-delta_H 13.9453 kJ/mol # Calculated enthalpy of reaction HoCl+2
 #	Enthalpy of formation:	-205.6 kcal/mol
-        -analytic 7.3746e+001 3.7733e-002 -1.5627e+003 -3.2126e+001 -2.4407e+001
+        -analytic 7.3746e+1 3.7733e-2 -1.5627e+3 -3.2126e+1 -2.4407e+1
 #       -Range:  0-300
 
-2.0000 Cl- + 1.0000 Ho+++  =  HoCl2+
-        -llnl_gamma           4.0    
-        log_k           -0.0425
-	-delta_H	17.8489	kJ/mol	# Calculated enthalpy of reaction	HoCl2+
+2 Cl- + Ho+3 = HoCl2+
+        -llnl_gamma 4
+        log_k -0.0425
+	-delta_H 17.8489 kJ/mol # Calculated enthalpy of reaction HoCl2+
 #	Enthalpy of formation:	-244.6 kcal/mol
-        -analytic 1.9928e+002 7.9025e-002 -4.7775e+003 -8.3582e+001 -7.4607e+001
+        -analytic 1.9928e+2 7.9025e-2 -4.7775e+3 -8.3582e+1 -7.4607e+1
 #       -Range:  0-300
 
-3.0000 Cl- + 1.0000 Ho+++  =  HoCl3
-        -llnl_gamma           3.0    
-        log_k           -0.4669
-	-delta_H	10.0374	kJ/mol	# Calculated enthalpy of reaction	HoCl3
+3 Cl- + Ho+3 = HoCl3
+        -llnl_gamma 3
+        log_k -0.4669
+	-delta_H 10.0374 kJ/mol # Calculated enthalpy of reaction HoCl3
 #	Enthalpy of formation:	-286.4 kcal/mol
-        -analytic 3.8608e+002 1.2638e-001 -9.8339e+003 -1.5809e+002 -1.5356e+002
+        -analytic 3.8608e+2 1.2638e-1 -9.8339e+3 -1.5809e+2 -1.5356e+2
 #       -Range:  0-300
 
-4.0000 Cl- + 1.0000 Ho+++  =  HoCl4-
-        -llnl_gamma           4.0    
-        log_k           -0.8913
-	-delta_H	-12.4181	kJ/mol	# Calculated enthalpy of reaction	HoCl4-
+4 Cl- + Ho+3 = HoCl4-
+        -llnl_gamma 4
+        log_k -0.8913
+	-delta_H -12.4181 kJ/mol # Calculated enthalpy of reaction HoCl4-
 #	Enthalpy of formation:	-331.7 kcal/mol
-        -analytic 4.2179e+002 1.2576e-001 -1.0495e+004 -1.7172e+002 -1.6388e+002
+        -analytic 4.2179e+2 1.2576e-1 -1.0495e+4 -1.7172e+2 -1.6388e+2
 #       -Range:  0-300
 
-1.0000 Ho+++ + 1.0000 F-  =  HoF++
-        -llnl_gamma           4.5    
-        log_k           +4.7352
-	-delta_H	22.3844	kJ/mol	# Calculated enthalpy of reaction	HoF+2
+Ho+3 + F- = HoF+2
+        -llnl_gamma 4.5
+        log_k 4.7352
+	-delta_H 22.3844 kJ/mol # Calculated enthalpy of reaction HoF+2
 #	Enthalpy of formation:	-243.8 kcal/mol
-        -analytic 9.5294e+001 4.1702e-002 -2.4460e+003 -3.8296e+001 -3.8195e+001
+        -analytic 9.5294e+1 4.1702e-2 -2.446e+3 -3.8296e+1 -3.8195e+1
 #       -Range:  0-300
 
-2.0000 F- + 1.0000 Ho+++  =  HoF2+
-        -llnl_gamma           4.0    
-        log_k           +8.2976
-	-delta_H	11.7152	kJ/mol	# Calculated enthalpy of reaction	HoF2+
+2 F- + Ho+3 = HoF2+
+        -llnl_gamma 4
+        log_k 8.2976
+	-delta_H 11.7152 kJ/mol # Calculated enthalpy of reaction HoF2+
 #	Enthalpy of formation:	-326.5 kcal/mol
-        -analytic 2.2330e+002 8.3497e-002 -4.9105e+003 -9.0272e+001 -7.6690e+001
+        -analytic 2.233e+2 8.3497e-2 -4.9105e+3 -9.0272e+1 -7.669e+1
 #       -Range:  0-300
 
-3.0000 F- + 1.0000 Ho+++  =  HoF3
-        -llnl_gamma           3.0    
-        log_k           +10.9071
-	-delta_H	-12.7612	kJ/mol	# Calculated enthalpy of reaction	HoF3
+3 F- + Ho+3 = HoF3
+        -llnl_gamma 3
+        log_k 10.9071
+	-delta_H -12.7612 kJ/mol # Calculated enthalpy of reaction HoF3
 #	Enthalpy of formation:	-412.5 kcal/mol
-        -analytic 4.1587e+002 1.3308e-001 -9.2193e+003 -1.6717e+002 -1.4398e+002
+        -analytic 4.1587e+2 1.3308e-1 -9.2193e+3 -1.6717e+2 -1.4398e+2
 #       -Range:  0-300
 
-4.0000 F- + 1.0000 Ho+++  =  HoF4-
-        -llnl_gamma           4.0    
-        log_k           +13.0035
-	-delta_H	-57.7392	kJ/mol	# Calculated enthalpy of reaction	HoF4-
+4 F- + Ho+3 = HoF4-
+        -llnl_gamma 4
+        log_k 13.0035
+	-delta_H -57.7392 kJ/mol # Calculated enthalpy of reaction HoF4-
 #	Enthalpy of formation:	-503.4 kcal/mol
-        -analytic 4.4575e+002 1.3182e-001 -8.5485e+003 -1.7916e+002 -1.3352e+002
+        -analytic 4.4575e+2 1.3182e-1 -8.5485e+3 -1.7916e+2 -1.3352e+2
 #       -Range:  0-300
 
-1.0000 Ho+++ + 1.0000 HPO4-- + 1.0000 H+  =  HoH2PO4++
-        -llnl_gamma           4.5    
-        log_k           +9.4484
-	-delta_H	-17.9284	kJ/mol	# Calculated enthalpy of reaction	HoH2PO4+2
+Ho+3 + HPO4-2 + H+ = HoH2PO4+2
+        -llnl_gamma 4.5
+        log_k 9.4484
+	-delta_H -17.9284 kJ/mol # Calculated enthalpy of reaction HoH2PO4+2
 #	Enthalpy of formation:	-482.1 kcal/mol
-        -analytic 1.0273e+002 6.3161e-002 5.5160e+002 -4.6035e+001 8.5766e+000
+        -analytic 1.0273e+2 6.3161e-2 5.516e+2 -4.6035e+1 8.5766e+0
 #       -Range:  0-300
 
-1.0000 Ho+++ + 1.0000 HCO3-  =  HoHCO3++
-        -llnl_gamma           4.5    
-        log_k           +1.6991
-	-delta_H	7.52283	kJ/mol	# Calculated enthalpy of reaction	HoHCO3+2
+Ho+3 + HCO3- = HoHCO3+2
+        -llnl_gamma 4.5
+        log_k 1.6991
+	-delta_H 7.52283 kJ/mol # Calculated enthalpy of reaction HoHCO3+2
 #	Enthalpy of formation:	-332.1 kcal/mol
-        -analytic 3.3420e+001 3.1394e-002 1.9804e+002 -1.6859e+001 3.0801e+000
+        -analytic 3.342e+1 3.1394e-2 1.9804e+2 -1.6859e+1 3.0801e+0
 #       -Range:  0-300
 
-1.0000 Ho+++ + 1.0000 HPO4--  =  HoHPO4+
-        -llnl_gamma           4.0    
-        log_k           +5.8000
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	HoHPO4+
+Ho+3 + HPO4-2 = HoHPO4+
+        -llnl_gamma 4
+        log_k 5.8
+	-delta_H 0 # Not possible to calculate enthalpy of reaction HoHPO4+
 #	Enthalpy of formation:	-0 kcal/mol
- 
-1.0000 NO3- + 1.0000 Ho+++  =  HoNO3++
-        -llnl_gamma           4.5    
-        log_k           +0.2148
-	-delta_H	-30.0035	kJ/mol	# Calculated enthalpy of reaction	HoNO3+2
+
+NO3- + Ho+3 = HoNO3+2
+        -llnl_gamma 4.5
+        log_k 0.2148
+	-delta_H -30.0035 kJ/mol # Calculated enthalpy of reaction HoNO3+2
 #	Enthalpy of formation:	-225.6 kcal/mol
-        -analytic 1.1069e+001 2.5142e-002 2.3943e+003 -1.0650e+001 3.7358e+001
+        -analytic 1.1069e+1 2.5142e-2 2.3943e+3 -1.065e+1 3.7358e+1
 #       -Range:  0-300
 
-1.0000 Ho+++ + 1.0000 H2O  =  HoO+ +2.0000 H+
-        -llnl_gamma           4.0    
-        log_k           -16.0438
-	-delta_H	108.437	kJ/mol	# Calculated enthalpy of reaction	HoO+
+Ho+3 + H2O = HoO+ + 2 H+
+        -llnl_gamma 4
+        log_k -16.0438
+	-delta_H 108.437 kJ/mol # Calculated enthalpy of reaction HoO+
 #	Enthalpy of formation:	-211.4 kcal/mol
-        -analytic 1.9152e+002 3.0627e-002 -1.3817e+004 -6.8846e+001 -2.1565e+002
+        -analytic 1.9152e+2 3.0627e-2 -1.3817e+4 -6.8846e+1 -2.1565e+2
 #       -Range:  0-300
 
-2.0000 H2O + 1.0000 Ho+++  =  HoO2- +4.0000 H+
-        -llnl_gamma           4.0    
-        log_k           -33.4804
-	-delta_H	274.613	kJ/mol	# Calculated enthalpy of reaction	HoO2-
+2 H2O + Ho+3 = HoO2- + 4 H+
+        -llnl_gamma 4
+        log_k -33.4804
+	-delta_H 274.613 kJ/mol # Calculated enthalpy of reaction HoO2-
 #	Enthalpy of formation:	-240 kcal/mol
-        -analytic 1.7987e+002 1.2731e-002 -2.0007e+004 -6.0642e+001 -3.1224e+002
+        -analytic 1.7987e+2 1.2731e-2 -2.0007e+4 -6.0642e+1 -3.1224e+2
 #       -Range:  0-300
 
-2.0000 H2O + 1.0000 Ho+++  =  HoO2H +3.0000 H+
-        -llnl_gamma           3.0    
-        log_k           -24.5377
-	-delta_H	216.873	kJ/mol	# Calculated enthalpy of reaction	HoO2H
+2 H2O + Ho+3 = HoO2H + 3 H+
+        -llnl_gamma 3
+        log_k -24.5377
+	-delta_H 216.873 kJ/mol # Calculated enthalpy of reaction HoO2H
 #	Enthalpy of formation:	-253.8 kcal/mol
-        -analytic 3.3877e+002 4.6282e-002 -2.2925e+004 -1.2133e+002 -3.5782e+002
+        -analytic 3.3877e+2 4.6282e-2 -2.2925e+4 -1.2133e+2 -3.5782e+2
 #       -Range:  0-300
 
-1.0000 Ho+++ + 1.0000 H2O  =  HoOH++ +1.0000 H+
-        -llnl_gamma           4.5    
-        log_k           -7.7609
-	-delta_H	76.6383	kJ/mol	# Calculated enthalpy of reaction	HoOH+2
+Ho+3 + H2O = HoOH+2 + H+
+        -llnl_gamma 4.5
+        log_k -7.7609
+	-delta_H 76.6383 kJ/mol # Calculated enthalpy of reaction HoOH+2
 #	Enthalpy of formation:	-219 kcal/mol
-        -analytic 7.1326e+001 1.2657e-002 -6.2461e+003 -2.5018e+001 -9.7485e+001
+        -analytic 7.1326e+1 1.2657e-2 -6.2461e+3 -2.5018e+1 -9.7485e+1
 #       -Range:  0-300
 
-1.0000 Ho+++ + 1.0000 HPO4--  =  HoPO4 +1.0000 H+
-        -llnl_gamma           3.0    
-        log_k           +0.2782
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	HoPO4
+Ho+3 + HPO4-2 = HoPO4 + H+
+        -llnl_gamma 3
+        log_k 0.2782
+	-delta_H 0 # Not possible to calculate enthalpy of reaction HoPO4
 #	Enthalpy of formation:	-0 kcal/mol
- 
-1.0000 SO4-- + 1.0000 Ho+++  =  HoSO4+
-        -llnl_gamma           4.0    
-        log_k           +3.5697
-	-delta_H	20.5016	kJ/mol	# Calculated enthalpy of reaction	HoSO4+
+
+SO4-2 + Ho+3 = HoSO4+
+        -llnl_gamma 4
+        log_k 3.5697
+	-delta_H 20.5016 kJ/mol # Calculated enthalpy of reaction HoSO4+
 #	Enthalpy of formation:	-381.5 kcal/mol
-        -analytic 3.0709e+002 8.6579e-002 -9.0693e+003 -1.2078e+002 -1.4161e+002
+        -analytic 3.0709e+2 8.6579e-2 -9.0693e+3 -1.2078e+2 -1.4161e+2
 #       -Range:  0-300
 
-2.0000 HAcetate + 1.0000 K+  =  K(Acetate)2- +2.0000 H+
-        -llnl_gamma           4.0    
-        log_k           -10.2914
-	-delta_H	-1.79912	kJ/mol	# Calculated enthalpy of reaction	K(Acetate)2-
+2 HAcetate + K+ = K(Acetate)2- + 2 H+
+        -llnl_gamma 4
+        log_k -10.2914
+	-delta_H -1.79912 kJ/mol # Calculated enthalpy of reaction K(Acetate)2-
 #	Enthalpy of formation:	-292.9 kcal/mol
-        -analytic -2.3036e+002 -4.6369e-002 7.0305e+003 8.4997e+001 1.0977e+002
+        -analytic -2.3036e+2 -4.6369e-2 7.0305e+3 8.4997e+1 1.0977e+2
 #       -Range:  0-300
 
-1.0000 K+ + 1.0000 Br-  =  KBr
-        -llnl_gamma           3.0    
-        log_k           -1.7372
-	-delta_H	12.5102	kJ/mol	# Calculated enthalpy of reaction	KBr
+K+ + Br- = KBr
+        -llnl_gamma 3
+        log_k -1.7372
+	-delta_H 12.5102 kJ/mol # Calculated enthalpy of reaction KBr
 #	Enthalpy of formation:	-86.32 kcal/mol
-        -analytic 1.1320e+002 3.4227e-002 -3.6401e+003 -4.5633e+001 -5.6833e+001
+        -analytic 1.132e+2 3.4227e-2 -3.6401e+3 -4.5633e+1 -5.6833e+1
 #       -Range:  0-300
 
-1.0000 K+ + 1.0000 HAcetate  =  KAcetate +1.0000 H+
-        -llnl_gamma           3.0    
-        log_k           -5.0211
-	-delta_H	4.8116	kJ/mol	# Calculated enthalpy of reaction	KAcetate
+K+ + HAcetate = KAcetate + H+
+        -llnl_gamma 3
+        log_k -5.0211
+	-delta_H 4.8116 kJ/mol # Calculated enthalpy of reaction KAcetate
 #	Enthalpy of formation:	-175.22 kcal/mol
-        -analytic -2.6676e-001 -3.2675e-003 -1.7143e+003 -7.1907e-003 1.7726e+005
+        -analytic -2.6676e-1 -3.2675e-3 -1.7143e+3 -7.1907e-3 1.7726e+5
 #       -Range:  0-300
 
-1.0000 K+ + 1.0000 Cl-  =  KCl
-        -llnl_gamma           3.0    
-        log_k           -1.4946
-	-delta_H	14.1963	kJ/mol	# Calculated enthalpy of reaction	KCl
+K+ + Cl- = KCl
+        -llnl_gamma 3
+        log_k -1.4946
+	-delta_H 14.1963 kJ/mol # Calculated enthalpy of reaction KCl
 #	Enthalpy of formation:	-96.81 kcal/mol
-        -analytic 1.3650e+002 3.8405e-002 -4.4014e+003 -5.4421e+001 -6.8721e+001
+        -analytic 1.365e+2 3.8405e-2 -4.4014e+3 -5.4421e+1 -6.8721e+1
 #       -Range:  0-300
 
-1.0000 K+ + 1.0000 HPO4--  =  KHPO4-
-        -llnl_gamma           4.0    
-        log_k           +0.7800
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	KHPO4-
+K+ + HPO4-2 = KHPO4-
+        -llnl_gamma 4
+        log_k 0.78
+	-delta_H 0 # Not possible to calculate enthalpy of reaction KHPO4-
 #	Enthalpy of formation:	-0 kcal/mol
- 
-1.0000 SO4-- + 1.0000 K+ + 1.0000 H+  =  KHSO4
-        -llnl_gamma           3.0    
-        log_k           +0.8136
-	-delta_H	29.8319	kJ/mol	# Calculated enthalpy of reaction	KHSO4
+
+SO4-2 + K+ + H+ = KHSO4
+        -llnl_gamma 3
+        log_k 0.8136
+	-delta_H 29.8319 kJ/mol # Calculated enthalpy of reaction KHSO4
 #	Enthalpy of formation:	-270.54 kcal/mol
-        -analytic 1.2620e+002 5.7349e-002 -3.3670e+003 -5.3003e+001 -5.2576e+001
+        -analytic 1.262e+2 5.7349e-2 -3.367e+3 -5.3003e+1 -5.2576e+1
 #       -Range:  0-300
 
-1.0000 K+ + 1.0000 I-  =  KI
-        -llnl_gamma           3.0    
-        log_k           -1.598
-	-delta_H	9.16296	kJ/mol	# Calculated enthalpy of reaction	KI
+K+ + I- = KI
+        -llnl_gamma 3
+        log_k -1.598
+	-delta_H 9.16296 kJ/mol # Calculated enthalpy of reaction KI
 #	Enthalpy of formation:	-71.68 kcal/mol
-        -analytic 1.0816e+002 3.3683e-002 -3.2143e+003 -4.4054e+001 -5.0187e+001
+        -analytic 1.0816e+2 3.3683e-2 -3.2143e+3 -4.4054e+1 -5.0187e+1
 #       -Range:  0-300
 
-1.0000 K+ + 1.0000 H2O  =  KOH +1.0000 H+
-        -llnl_gamma           3.0    
-        log_k           -14.46
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	KOH
+K+ + H2O = KOH + H+
+        -llnl_gamma 3
+        log_k -14.46
+	-delta_H 0 # Not possible to calculate enthalpy of reaction KOH
 #	Enthalpy of formation:	-0 kcal/mol
- 
-2.0000 HPO4-- + 1.0000 K+  =  KP2O7--- +1.0000 H2O
-        -llnl_gamma           4.0    
-        log_k           -1.4286
-	-delta_H	34.1393	kJ/mol	# Calculated enthalpy of reaction	KP2O7-3
+
+2 HPO4-2 + K+ = KP2O7-3 + H2O
+        -llnl_gamma 4
+        log_k -1.4286
+	-delta_H 34.1393 kJ/mol # Calculated enthalpy of reaction KP2O7-3
 #	Enthalpy of formation:	-2516.36 kJ/mol
-        -analytic 4.1930e+002 1.4676e-001 -1.1169e+004 -1.7255e+002 -1.7441e+002
+        -analytic 4.193e+2 1.4676e-1 -1.1169e+4 -1.7255e+2 -1.7441e+2
 #       -Range:  0-300
 
-1.0000 SO4-- + 1.0000 K+  =  KSO4-
-        -llnl_gamma           4.0    
-        log_k           +0.8796
-	-delta_H	2.88696	kJ/mol	# Calculated enthalpy of reaction	KSO4-
+SO4-2 + K+ = KSO4-
+        -llnl_gamma 4
+        log_k 0.8796
+	-delta_H 2.88696 kJ/mol # Calculated enthalpy of reaction KSO4-
 #	Enthalpy of formation:	-276.98 kcal/mol
-        -analytic 9.9073e+001 3.7817e-002 -2.1628e+003 -4.1297e+001 -3.3779e+001
+        -analytic 9.9073e+1 3.7817e-2 -2.1628e+3 -4.1297e+1 -3.3779e+1
 #       -Range:  0-300
 
-2.0000 HAcetate + 1.0000 La+++  =  La(Acetate)2+ +2.0000 H+
-        -llnl_gamma           4.0    
-        log_k           -5.3949
-	-delta_H	-23.1375	kJ/mol	# Calculated enthalpy of reaction	La(Acetate)2+
+2 HAcetate + La+3 = La(Acetate)2+ + 2 H+
+        -llnl_gamma 4
+        log_k -5.3949
+	-delta_H -23.1375 kJ/mol # Calculated enthalpy of reaction La(Acetate)2+
 #	Enthalpy of formation:	-407.33 kcal/mol
-        -analytic -1.2805e+001 2.8482e-003 -2.2521e+003 2.9108e+000 6.1659e+005
+        -analytic -1.2805e+1 2.8482e-3 -2.2521e+3 2.9108e+0 6.1659e+5
 #       -Range:  0-300
 
-3.0000 HAcetate + 1.0000 La+++  =  La(Acetate)3 +3.0000 H+
-        -llnl_gamma           3.0    
-        log_k           -8.5982
-	-delta_H	-41.9237	kJ/mol	# Calculated enthalpy of reaction	La(Acetate)3
+3 HAcetate + La+3 = La(Acetate)3 + 3 H+
+        -llnl_gamma 3
+        log_k -8.5982
+	-delta_H -41.9237 kJ/mol # Calculated enthalpy of reaction La(Acetate)3
 #	Enthalpy of formation:	-527.92 kcal/mol
-        -analytic -3.3456e+001 1.2371e-003 -1.5978e+003 8.6343e+000 7.5717e+005
+        -analytic -3.3456e+1 1.2371e-3 -1.5978e+3 8.6343e+0 7.5717e+5
 #       -Range:  0-300
 
-2.0000 HCO3- + 1.0000 La+++  =  La(CO3)2- +2.0000 H+
-        -llnl_gamma           4.0    
-        log_k           -8.8576
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	La(CO3)2-
+2 HCO3- + La+3 = La(CO3)2- + 2 H+
+        -llnl_gamma 4
+        log_k -8.8576
+	-delta_H 0 # Not possible to calculate enthalpy of reaction La(CO3)2-
 #	Enthalpy of formation:	-0 kcal/mol
- 
-2.0000 HPO4-- + 1.0000 La+++  =  La(HPO4)2-
-        -llnl_gamma           4.0    
-        log_k           +8.4000
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	La(HPO4)2-
+
+2 HPO4-2 + La+3 = La(HPO4)2-
+        -llnl_gamma 4
+        log_k 8.4
+	-delta_H 0 # Not possible to calculate enthalpy of reaction La(HPO4)2-
 #	Enthalpy of formation:	-0 kcal/mol
- 
-2.0000 HPO4-- + 1.0000 La+++  =  La(PO4)2--- +2.0000 H+
-        -llnl_gamma           4.0    
-        log_k           -7.0437
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	La(PO4)2-3
+
+2 HPO4-2 + La+3 = La(PO4)2-3 + 2 H+
+        -llnl_gamma 4
+        log_k -7.0437
+	-delta_H 0 # Not possible to calculate enthalpy of reaction La(PO4)2-3
 #	Enthalpy of formation:	-0 kcal/mol
- 
-2.0000 SO4-- + 1.0000 La+++  =  La(SO4)2-
-        -llnl_gamma           4.0    
-        log_k           +5.1000
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	La(SO4)2-
+
+2 SO4-2 + La+3 = La(SO4)2-
+        -llnl_gamma 4
+        log_k 5.1
+	-delta_H 0 # Not possible to calculate enthalpy of reaction La(SO4)2-
 #	Enthalpy of formation:	-0 kcal/mol
- 
-2.0000 La+++ + 2.0000 H2O  =  La2(OH)2++++ +2.0000 H+
-        -llnl_gamma           5.5    
-        log_k           -22.9902
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	La2(OH)2+4
+
+2 La+3 + 2 H2O = La2(OH)2+4 + 2 H+
+        -llnl_gamma 5.5
+        log_k -22.9902
+	-delta_H 0 # Not possible to calculate enthalpy of reaction La2(OH)2+4
 #	Enthalpy of formation:	-0 kcal/mol
- 
-9.0000 H2O + 5.0000 La+++  =  La5(OH)9+6 +9.0000 H+
-        -llnl_gamma           6.0    
-        log_k           -71.1557
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	La5(OH)9+6
+
+9 H2O + 5 La+3 = La5(OH)9+6 + 9 H+
+        -llnl_gamma 6
+        log_k -71.1557
+	-delta_H 0 # Not possible to calculate enthalpy of reaction La5(OH)9+6
 #	Enthalpy of formation:	-0 kcal/mol
- 
-1.0000 La+++ + 1.0000 HAcetate  =  LaAcetate++ +1.0000 H+
-        -llnl_gamma           4.5    
-        log_k           -2.2063
-	-delta_H	-12.5938	kJ/mol	# Calculated enthalpy of reaction	LaAcetate+2
+
+La+3 + HAcetate = LaAcetate+2 + H+
+        -llnl_gamma 4.5
+        log_k -2.2063
+	-delta_H -12.5938 kJ/mol # Calculated enthalpy of reaction LaAcetate+2
 #	Enthalpy of formation:	-288.71 kcal/mol
-        -analytic -1.0803e+001 8.5239e-004 -1.1143e+003 3.3273e+000 3.4305e+005
+        -analytic -1.0803e+1 8.5239e-4 -1.1143e+3 3.3273e+0 3.4305e+5
 #       -Range:  0-300
 
-1.0000 La+++ + 1.0000 HCO3-  =  LaCO3+ +1.0000 H+
-        -llnl_gamma           4.0    
-        log_k           -3.212
-	-delta_H	89.5292	kJ/mol	# Calculated enthalpy of reaction	LaCO3+
+La+3 + HCO3- = LaCO3+ + H+
+        -llnl_gamma 4
+        log_k -3.212
+	-delta_H 89.5292 kJ/mol # Calculated enthalpy of reaction LaCO3+
 #	Enthalpy of formation:	-313.1 kcal/mol
-        -analytic 2.3046e+002 5.2419e-002 -7.1063e+003 -9.1109e+001 -1.1095e+002
+        -analytic 2.3046e+2 5.2419e-2 -7.1063e+3 -9.1109e+1 -1.1095e+2
 #       -Range:  0-300
 
-1.0000 La+++ + 1.0000 Cl-  =  LaCl++
-        -llnl_gamma           4.5    
-        log_k           +0.3086
-	-delta_H	14.3637	kJ/mol	# Calculated enthalpy of reaction	LaCl+2
+La+3 + Cl- = LaCl+2
+        -llnl_gamma 4.5
+        log_k 0.3086
+	-delta_H 14.3637 kJ/mol # Calculated enthalpy of reaction LaCl+2
 #	Enthalpy of formation:	-206.1 kcal/mol
-        -analytic 7.5802e+001 3.6641e-002 -1.7234e+003 -3.2578e+001 -2.6914e+001
+        -analytic 7.5802e+1 3.6641e-2 -1.7234e+3 -3.2578e+1 -2.6914e+1
 #       -Range:  0-300
 
-2.0000 Cl- + 1.0000 La+++  =  LaCl2+
-        -llnl_gamma           4.0    
-        log_k           -0.0425
-	-delta_H	19.1041	kJ/mol	# Calculated enthalpy of reaction	LaCl2+
+2 Cl- + La+3 = LaCl2+
+        -llnl_gamma 4
+        log_k -0.0425
+	-delta_H 19.1041 kJ/mol # Calculated enthalpy of reaction LaCl2+
 #	Enthalpy of formation:	-244.9 kcal/mol
-        -analytic 2.1632e+002 7.9274e-002 -5.5883e+003 -8.9400e+001 -8.7264e+001
+        -analytic 2.1632e+2 7.9274e-2 -5.5883e+3 -8.94e+1 -8.7264e+1
 #       -Range:  0-300
 
-3.0000 Cl- + 1.0000 La+++  =  LaCl3
-        -llnl_gamma           3.0    
-        log_k           -0.3936
-	-delta_H	12.5478	kJ/mol	# Calculated enthalpy of reaction	LaCl3
+3 Cl- + La+3 = LaCl3
+        -llnl_gamma 3
+        log_k -0.3936
+	-delta_H 12.5478 kJ/mol # Calculated enthalpy of reaction LaCl3
 #	Enthalpy of formation:	-286.4 kcal/mol
-        -analytic 4.2210e+002 1.2792e-001 -1.1444e+004 -1.7062e+002 -1.7869e+002
+        -analytic 4.221e+2 1.2792e-1 -1.1444e+4 -1.7062e+2 -1.7869e+2
 #       -Range:  0-300
 
-4.0000 Cl- + 1.0000 La+++  =  LaCl4-
-        -llnl_gamma           4.0    
-        log_k           -0.818
-	-delta_H	-7.81571	kJ/mol	# Calculated enthalpy of reaction	LaCl4-
+4 Cl- + La+3 = LaCl4-
+        -llnl_gamma 4
+        log_k -0.818
+	-delta_H -7.81571 kJ/mol # Calculated enthalpy of reaction LaCl4-
 #	Enthalpy of formation:	-331.2 kcal/mol
-        -analytic 4.8802e+002 1.3053e-001 -1.3344e+004 -1.9518e+002 -2.0836e+002
+        -analytic 4.8802e+2 1.3053e-1 -1.3344e+4 -1.9518e+2 -2.0836e+2
 #       -Range:  0-300
 
-1.0000 La+++ + 1.0000 F-  =  LaF++
-        -llnl_gamma           4.5    
-        log_k           +3.8556
-	-delta_H	26.5684	kJ/mol	# Calculated enthalpy of reaction	LaF+2
+La+3 + F- = LaF+2
+        -llnl_gamma 4.5
+        log_k 3.8556
+	-delta_H 26.5684 kJ/mol # Calculated enthalpy of reaction LaF+2
 #	Enthalpy of formation:	-243.4 kcal/mol
-        -analytic 9.6765e+001 4.0513e-002 -2.8042e+003 -3.8617e+001 -4.3785e+001
+        -analytic 9.6765e+1 4.0513e-2 -2.8042e+3 -3.8617e+1 -4.3785e+1
 #       -Range:  0-300
 
-2.0000 F- + 1.0000 La+++  =  LaF2+
-        -llnl_gamma           4.0    
-        log_k           +6.6850
-	-delta_H	19.6648	kJ/mol	# Calculated enthalpy of reaction	LaF2+
+2 F- + La+3 = LaF2+
+        -llnl_gamma 4
+        log_k 6.685
+	-delta_H 19.6648 kJ/mol # Calculated enthalpy of reaction LaF2+
 #	Enthalpy of formation:	-325.2 kcal/mol
-        -analytic 2.3923e+002 8.3559e-002 -6.0536e+003 -9.5821e+001 -9.4531e+001
+        -analytic 2.3923e+2 8.3559e-2 -6.0536e+3 -9.5821e+1 -9.4531e+1
 #       -Range:  0-300
 
-3.0000 F- + 1.0000 La+++  =  LaF3
-        -llnl_gamma           3.0    
-        log_k           +8.7081
-	-delta_H	-0.6276	kJ/mol	# Calculated enthalpy of reaction	LaF3
+3 F- + La+3 = LaF3
+        -llnl_gamma 3
+        log_k 8.7081
+	-delta_H -0.6276 kJ/mol # Calculated enthalpy of reaction LaF3
 #	Enthalpy of formation:	-410.2 kcal/mol
-        -analytic 4.5123e+002 1.3460e-001 -1.1334e+004 -1.7967e+002 -1.7699e+002
+        -analytic 4.5123e+2 1.346e-1 -1.1334e+4 -1.7967e+2 -1.7699e+2
 #       -Range:  0-300
 
-4.0000 F- + 1.0000 La+++  =  LaF4-
-        -llnl_gamma           4.0    
-        log_k           +10.3647
-	-delta_H	-41.4216	kJ/mol	# Calculated enthalpy of reaction	LaF4-
+4 F- + La+3 = LaF4-
+        -llnl_gamma 4
+        log_k 10.3647
+	-delta_H -41.4216 kJ/mol # Calculated enthalpy of reaction LaF4-
 #	Enthalpy of formation:	-500.1 kcal/mol
-        -analytic 5.0747e+002 1.3563e-001 -1.1903e+004 -2.0108e+002 -1.8588e+002
+        -analytic 5.0747e+2 1.3563e-1 -1.1903e+4 -2.0108e+2 -1.8588e+2
 #       -Range:  0-300
 
-1.0000 La+++ + 1.0000 HPO4-- + 1.0000 H+  =  LaH2PO4++
-        -llnl_gamma           4.5    
-        log_k           +9.7417
-	-delta_H	-18.3468	kJ/mol	# Calculated enthalpy of reaction	LaH2PO4+2
+La+3 + HPO4-2 + H+ = LaH2PO4+2
+        -llnl_gamma 4.5
+        log_k 9.7417
+	-delta_H -18.3468 kJ/mol # Calculated enthalpy of reaction LaH2PO4+2
 #	Enthalpy of formation:	-482.8 kcal/mol
-        -analytic 1.0530e+002 6.2177e-002 4.0686e+002 -4.6642e+001 6.3174e+000
+        -analytic 1.053e+2 6.2177e-2 4.0686e+2 -4.6642e+1 6.3174e+0
 #       -Range:  0-300
 
-1.0000 La+++ + 1.0000 HCO3-  =  LaHCO3++
-        -llnl_gamma           4.5    
-        log_k           +1.9923
-	-delta_H	6.68603	kJ/mol	# Calculated enthalpy of reaction	LaHCO3+2
+La+3 + HCO3- = LaHCO3+2
+        -llnl_gamma 4.5
+        log_k 1.9923
+	-delta_H 6.68603 kJ/mol # Calculated enthalpy of reaction LaHCO3+2
 #	Enthalpy of formation:	-332.9 kcal/mol
-        -analytic 3.6032e+001 3.0405e-002 5.1281e+001 -1.7478e+001 7.8933e-001
+        -analytic 3.6032e+1 3.0405e-2 5.1281e+1 -1.7478e+1 7.8933e-1
 #       -Range:  0-300
 
-1.0000 La+++ + 1.0000 HPO4--  =  LaHPO4+
-        -llnl_gamma           4.0    
-        log_k           +5.1000
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	LaHPO4+
+La+3 + HPO4-2 = LaHPO4+
+        -llnl_gamma 4
+        log_k 5.1
+	-delta_H 0 # Not possible to calculate enthalpy of reaction LaHPO4+
 #	Enthalpy of formation:	-0 kcal/mol
- 
-1.0000 NO3- + 1.0000 La+++  =  LaNO3++
-        -llnl_gamma           4.5    
-        log_k           +0.5813
-	-delta_H	-29.1667	kJ/mol	# Calculated enthalpy of reaction	LaNO3+2
+
+NO3- + La+3 = LaNO3+2
+        -llnl_gamma 4.5
+        log_k 0.5813
+	-delta_H -29.1667 kJ/mol # Calculated enthalpy of reaction LaNO3+2
 #	Enthalpy of formation:	-226 kcal/mol
-        -analytic 1.4136e+001 2.4247e-002 2.1998e+003 -1.1371e+001 3.4322e+001
+        -analytic 1.4136e+1 2.4247e-2 2.1998e+3 -1.1371e+1 3.4322e+1
 #       -Range:  0-300
 
-1.0000 La+++ + 1.0000 H2O  =  LaO+ +2.0000 H+
-        -llnl_gamma           4.0    
-        log_k           -18.1696
-	-delta_H	121.407	kJ/mol	# Calculated enthalpy of reaction	LaO+
+La+3 + H2O = LaO+ + 2 H+
+        -llnl_gamma 4
+        log_k -18.1696
+	-delta_H 121.407 kJ/mol # Calculated enthalpy of reaction LaO+
 #	Enthalpy of formation:	-208.9 kcal/mol
-        -analytic 1.8691e+002 2.9275e-002 -1.4385e+004 -6.6906e+001 -2.2452e+002
+        -analytic 1.8691e+2 2.9275e-2 -1.4385e+4 -6.6906e+1 -2.2452e+2
 #       -Range:  0-300
 
-2.0000 H2O + 1.0000 La+++  =  LaO2- +4.0000 H+
-        -llnl_gamma           4.0    
-        log_k           -40.8105
-	-delta_H	318.126	kJ/mol	# Calculated enthalpy of reaction	LaO2-
+2 H2O + La+3 = LaO2- + 4 H+
+        -llnl_gamma 4
+        log_k -40.8105
+	-delta_H 318.126 kJ/mol # Calculated enthalpy of reaction LaO2-
 #	Enthalpy of formation:	-230.2 kcal/mol
-        -analytic 1.8374e+002 1.2355e-002 -2.2472e+004 -6.1779e+001 -3.5070e+002
+        -analytic 1.8374e+2 1.2355e-2 -2.2472e+4 -6.1779e+1 -3.507e+2
 #       -Range:  0-300
 
-2.0000 H2O + 1.0000 La+++  =  LaO2H +3.0000 H+
-        -llnl_gamma           3.0    
-        log_k           -27.9095
-	-delta_H	237.375	kJ/mol	# Calculated enthalpy of reaction	LaO2H
+2 H2O + La+3 = LaO2H + 3 H+
+        -llnl_gamma 3
+        log_k -27.9095
+	-delta_H 237.375 kJ/mol # Calculated enthalpy of reaction LaO2H
 #	Enthalpy of formation:	-249.5 kcal/mol
-        -analytic 3.3862e+002 4.4808e-002 -2.4083e+004 -1.2088e+002 -3.7589e+002
+        -analytic 3.3862e+2 4.4808e-2 -2.4083e+4 -1.2088e+2 -3.7589e+2
 #       -Range:  0-300
 
-1.0000 La+++ + 1.0000 H2O  =  LaOH++ +1.0000 H+
-        -llnl_gamma           4.5    
-        log_k           -8.6405
-	-delta_H	82.4959	kJ/mol	# Calculated enthalpy of reaction	LaOH+2
+La+3 + H2O = LaOH+2 + H+
+        -llnl_gamma 4.5
+        log_k -8.6405
+	-delta_H 82.4959 kJ/mol # Calculated enthalpy of reaction LaOH+2
 #	Enthalpy of formation:	-218.2 kcal/mol
-        -analytic 6.5529e+001 1.1104e-002 -6.3920e+003 -2.2646e+001 -9.9760e+001
+        -analytic 6.5529e+1 1.1104e-2 -6.392e+3 -2.2646e+1 -9.976e+1
 #       -Range:  0-300
 
-1.0000 La+++ + 1.0000 HPO4--  =  LaPO4 +1.0000 H+
-        -llnl_gamma           3.0    
-        log_k           -1.3618
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	LaPO4
+La+3 + HPO4-2 = LaPO4 + H+
+        -llnl_gamma 3
+        log_k -1.3618
+	-delta_H 0 # Not possible to calculate enthalpy of reaction LaPO4
 #	Enthalpy of formation:	-0 kcal/mol
- 
-1.0000 SO4-- + 1.0000 La+++  =  LaSO4+
-        -llnl_gamma           4.0    
-        log_k           +3.6430
-	-delta_H	18.4096	kJ/mol	# Calculated enthalpy of reaction	LaSO4+
+
+SO4-2 + La+3 = LaSO4+
+        -llnl_gamma 4
+        log_k 3.643
+	-delta_H 18.4096 kJ/mol # Calculated enthalpy of reaction LaSO4+
 #	Enthalpy of formation:	-382.6 kcal/mol
-        -analytic 3.0657e+002 8.4093e-002 -9.1074e+003 -1.2019e+002 -1.4220e+002
+        -analytic 3.0657e+2 8.4093e-2 -9.1074e+3 -1.2019e+2 -1.422e+2
 #       -Range:  0-300
 
-2.0000 HAcetate + 1.0000 Li+  =  Li(Acetate)2- +2.0000 H+
-        -llnl_gamma           4.0    
-        log_k           -9.2674
-	-delta_H	-24.7609	kJ/mol	# Calculated enthalpy of reaction	Li(Acetate)2-
+2 HAcetate + Li+ = Li(Acetate)2- + 2 H+
+        -llnl_gamma 4
+        log_k -9.2674
+	-delta_H -24.7609 kJ/mol # Calculated enthalpy of reaction Li(Acetate)2-
 #	Enthalpy of formation:	-304.67 kcal/mol
-        -analytic -3.3702e+002 -6.0849e-002 1.1952e+004 1.2359e+002 1.8659e+002
+        -analytic -3.3702e+2 -6.0849e-2 1.1952e+4 1.2359e+2 1.8659e+2
 #       -Range:  0-300
 
-1.0000 Li+ + 1.0000 HAcetate  =  LiAcetate +1.0000 H+
-        -llnl_gamma           3.0    
-        log_k           -4.4589
-	-delta_H	-6.64419	kJ/mol	# Calculated enthalpy of reaction	LiAcetate
+Li+ + HAcetate = LiAcetate + H+
+        -llnl_gamma 3
+        log_k -4.4589
+	-delta_H -6.64419 kJ/mol # Calculated enthalpy of reaction LiAcetate
 #	Enthalpy of formation:	-184.24 kcal/mol
-        -analytic -3.8391e+000 -7.3938e-004 -1.0829e+003 3.4134e-001 2.1318e+005
+        -analytic -3.8391e+0 -7.3938e-4 -1.0829e+3 3.4134e-1 2.1318e+5
 #       -Range:  0-300
 
-1.0000 Li+ + 1.0000 Cl-  =  LiCl
-        -llnl_gamma           3.0    
-        log_k           -1.5115
-	-delta_H	3.36812	kJ/mol	# Calculated enthalpy of reaction	LiCl
+Li+ + Cl- = LiCl
+        -llnl_gamma 3
+        log_k -1.5115
+	-delta_H 3.36812 kJ/mol # Calculated enthalpy of reaction LiCl
 #	Enthalpy of formation:	-105.68 kcal/mol
-        -analytic 1.2484e+002 4.1941e-002 -3.2439e+003 -5.1708e+001 -5.0655e+001
+        -analytic 1.2484e+2 4.1941e-2 -3.2439e+3 -5.1708e+1 -5.0655e+1
 #       -Range:  0-300
 
-1.0000 Li+ + 1.0000 H2O  =  LiOH +1.0000 H+
-        -llnl_gamma           3.0    
-        log_k           -13.64
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	LiOH
+Li+ + H2O = LiOH + H+
+        -llnl_gamma 3
+        log_k -13.64
+	-delta_H 0 # Not possible to calculate enthalpy of reaction LiOH
 #	Enthalpy of formation:	-0 kcal/mol
- 
-1.0000 SO4-- + 1.0000 Li+  =  LiSO4-
-        -llnl_gamma           4.0    
-        log_k           +0.7700
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	LiSO4-
+
+SO4-2 + Li+ = LiSO4-
+        -llnl_gamma 4
+        log_k 0.77
+	-delta_H 0 # Not possible to calculate enthalpy of reaction LiSO4-
 #	Enthalpy of formation:	-0 kcal/mol
- 
-2.0000 HAcetate + 1.0000 Lu+++  =  Lu(Acetate)2+ +2.0000 H+
-        -llnl_gamma           4.0    
-        log_k           -4.9625
-	-delta_H	-38.5346	kJ/mol	# Calculated enthalpy of reaction	Lu(Acetate)2+
+
+2 HAcetate + Lu+3 = Lu(Acetate)2+ + 2 H+
+        -llnl_gamma 4
+        log_k -4.9625
+	-delta_H -38.5346 kJ/mol # Calculated enthalpy of reaction Lu(Acetate)2+
 #	Enthalpy of formation:	-409.31 kcal/mol
-        -analytic -2.7341e+001 2.5097e-003 -1.4157e+003 7.5026e+000 6.9682e+005
+        -analytic -2.7341e+1 2.5097e-3 -1.4157e+3 7.5026e+0 6.9682e+5
 #       -Range:  0-300
 
-3.0000 HAcetate + 1.0000 Lu+++  =  Lu(Acetate)3 +3.0000 H+
-        -llnl_gamma           3.0    
-        log_k           -8.3489
-	-delta_H	-64.5173	kJ/mol	# Calculated enthalpy of reaction	Lu(Acetate)3
+3 HAcetate + Lu+3 = Lu(Acetate)3 + 3 H+
+        -llnl_gamma 3
+        log_k -8.3489
+	-delta_H -64.5173 kJ/mol # Calculated enthalpy of reaction Lu(Acetate)3
 #	Enthalpy of formation:	-531.62 kcal/mol
-        -analytic -5.0225e+001 3.3508e-003 -6.2901e+002 1.3262e+001 9.0737e+005
+        -analytic -5.0225e+1 3.3508e-3 -6.2901e+2 1.3262e+1 9.0737e+5
 #       -Range:  0-300
 
-2.0000 HCO3- + 1.0000 Lu+++  =  Lu(CO3)2- +2.0000 H+
-        -llnl_gamma           4.0    
-        log_k           -6.8576
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Lu(CO3)2-
+2 HCO3- + Lu+3 = Lu(CO3)2- + 2 H+
+        -llnl_gamma 4
+        log_k -6.8576
+	-delta_H 0 # Not possible to calculate enthalpy of reaction Lu(CO3)2-
 #	Enthalpy of formation:	-0 kcal/mol
- 
-2.0000 HPO4-- + 1.0000 Lu+++  =  Lu(HPO4)2-
-        -llnl_gamma           4.0    
-        log_k           +10.3000
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Lu(HPO4)2-
+
+2 HPO4-2 + Lu+3 = Lu(HPO4)2-
+        -llnl_gamma 4
+        log_k 10.3
+	-delta_H 0 # Not possible to calculate enthalpy of reaction Lu(HPO4)2-
 #	Enthalpy of formation:	-0 kcal/mol
- 
-2.0000 HPO4-- + 1.0000 Lu+++  =  Lu(PO4)2--- +2.0000 H+
-        -llnl_gamma           4.0    
-        log_k           -2.7437
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Lu(PO4)2-3
+
+2 HPO4-2 + Lu+3 = Lu(PO4)2-3 + 2 H+
+        -llnl_gamma 4
+        log_k -2.7437
+	-delta_H 0 # Not possible to calculate enthalpy of reaction Lu(PO4)2-3
 #	Enthalpy of formation:	-0 kcal/mol
- 
-2.0000 SO4-- + 1.0000 Lu+++  =  Lu(SO4)2-
-        -llnl_gamma           4.0    
-        log_k           +5.3000
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Lu(SO4)2-
+
+2 SO4-2 + Lu+3 = Lu(SO4)2-
+        -llnl_gamma 4
+        log_k 5.3
+	-delta_H 0 # Not possible to calculate enthalpy of reaction Lu(SO4)2-
 #	Enthalpy of formation:	-0 kcal/mol
- 
-1.0000 Lu+++ + 1.0000 HAcetate  =  LuAcetate++ +1.0000 H+
-        -llnl_gamma           4.5    
-        log_k           -2.1037
-	-delta_H	-18.9703	kJ/mol	# Calculated enthalpy of reaction	LuAcetate+2
+
+Lu+3 + HAcetate = LuAcetate+2 + H+
+        -llnl_gamma 4.5
+        log_k -2.1037
+	-delta_H -18.9703 kJ/mol # Calculated enthalpy of reaction LuAcetate+2
 #	Enthalpy of formation:	-288.534 kcal/mol
-        -analytic -6.5982e+000 2.4512e-003 -1.2666e+003 1.4226e+000 4.0045e+005
+        -analytic -6.5982e+0 2.4512e-3 -1.2666e+3 1.4226e+0 4.0045e+5
 #       -Range:  0-300
 
-1.0000 Lu+++ + 1.0000 HCO3-  =  LuCO3+ +1.0000 H+
-        -llnl_gamma           4.0    
-        log_k           -2.0392
-	-delta_H	78.2324	kJ/mol	# Calculated enthalpy of reaction	LuCO3+
+Lu+3 + HCO3- = LuCO3+ + H+
+        -llnl_gamma 4
+        log_k -2.0392
+	-delta_H 78.2324 kJ/mol # Calculated enthalpy of reaction LuCO3+
 #	Enthalpy of formation:	-314.1 kcal/mol
-        -analytic 2.3840e+002 5.4774e-002 -6.8317e+003 -9.4500e+001 -1.0667e+002
+        -analytic 2.384e+2 5.4774e-2 -6.8317e+3 -9.45e+1 -1.0667e+2
 #       -Range:  0-300
 
-1.0000 Lu+++ + 1.0000 Cl-  =  LuCl++
-        -llnl_gamma           4.5    
-        log_k           -0.0579
-	-delta_H	13.5269	kJ/mol	# Calculated enthalpy of reaction	LuCl+2
+Lu+3 + Cl- = LuCl+2
+        -llnl_gamma 4.5
+        log_k -0.0579
+	-delta_H 13.5269 kJ/mol # Calculated enthalpy of reaction LuCl+2
 #	Enthalpy of formation:	-204.6 kcal/mol
-        -analytic 6.6161e+001 3.6521e-002 -1.2938e+003 -2.9397e+001 -2.0209e+001
+        -analytic 6.6161e+1 3.6521e-2 -1.2938e+3 -2.9397e+1 -2.0209e+1
 #       -Range:  0-300
 
-2.0000 Cl- + 1.0000 Lu+++  =  LuCl2+
-        -llnl_gamma           4.0    
-        log_k           -0.6289
-	-delta_H	15.7569	kJ/mol	# Calculated enthalpy of reaction	LuCl2+
+2 Cl- + Lu+3 = LuCl2+
+        -llnl_gamma 4
+        log_k -0.6289
+	-delta_H 15.7569 kJ/mol # Calculated enthalpy of reaction LuCl2+
 #	Enthalpy of formation:	-244 kcal/mol
-        -analytic 1.8608e+002 7.7283e-002 -4.2349e+003 -7.9007e+001 -6.6137e+001
+        -analytic 1.8608e+2 7.7283e-2 -4.2349e+3 -7.9007e+1 -6.6137e+1
 #       -Range:  0-300
 
-3.0000 Cl- + 1.0000 Lu+++  =  LuCl3
-        -llnl_gamma           3.0    
-        log_k           -1.1999
-	-delta_H	3.56895	kJ/mol	# Calculated enthalpy of reaction	LuCl3
+3 Cl- + Lu+3 = LuCl3
+        -llnl_gamma 3
+        log_k -1.1999
+	-delta_H 3.56895 kJ/mol # Calculated enthalpy of reaction LuCl3
 #	Enthalpy of formation:	-286.846 kcal/mol
-        -analytic 3.7060e+002 1.2564e-001 -8.9374e+003 -1.5325e+002 -1.3957e+002
+        -analytic 3.706e+2 1.2564e-1 -8.9374e+3 -1.5325e+2 -1.3957e+2
 #       -Range:  0-300
 
-4.0000 Cl- + 1.0000 Lu+++  =  LuCl4-
-        -llnl_gamma           4.0    
-        log_k           -1.771
-	-delta_H	-25.8069	kJ/mol	# Calculated enthalpy of reaction	LuCl4-
+4 Cl- + Lu+3 = LuCl4-
+        -llnl_gamma 4
+        log_k -1.771
+	-delta_H -25.8069 kJ/mol # Calculated enthalpy of reaction LuCl4-
 #	Enthalpy of formation:	-333.8 kcal/mol
-        -analytic 3.8876e+002 1.2200e-001 -8.6965e+003 -1.6071e+002 -1.3582e+002
+        -analytic 3.8876e+2 1.22e-1 -8.6965e+3 -1.6071e+2 -1.3582e+2
 #       -Range:  0-300
 
-1.0000 Lu+++ + 1.0000 F-  =  LuF++
-        -llnl_gamma           4.5    
-        log_k           +4.8085
-	-delta_H	25.7316	kJ/mol	# Calculated enthalpy of reaction	LuF+2
+Lu+3 + F- = LuF+2
+        -llnl_gamma 4.5
+        log_k 4.8085
+	-delta_H 25.7316 kJ/mol # Calculated enthalpy of reaction LuF+2
 #	Enthalpy of formation:	-241.9 kcal/mol
-        -analytic 9.0303e+001 4.0963e-002 -2.4140e+003 -3.6203e+001 -3.7694e+001
+        -analytic 9.0303e+1 4.0963e-2 -2.414e+3 -3.6203e+1 -3.7694e+1
 #       -Range:  0-300
 
-2.0000 F- + 1.0000 Lu+++  =  LuF2+
-        -llnl_gamma           4.0    
-        log_k           +8.4442
-	-delta_H	14.2256	kJ/mol	# Calculated enthalpy of reaction	LuF2+
+2 F- + Lu+3 = LuF2+
+        -llnl_gamma 4
+        log_k 8.4442
+	-delta_H 14.2256 kJ/mol # Calculated enthalpy of reaction LuF2+
 #	Enthalpy of formation:	-324.8 kcal/mol
-        -analytic 2.1440e+002 8.2559e-002 -4.7009e+003 -8.6790e+001 -7.3417e+001
+        -analytic 2.144e+2 8.2559e-2 -4.7009e+3 -8.679e+1 -7.3417e+1
 #       -Range:  0-300
 
-3.0000 F- + 1.0000 Lu+++  =  LuF3
-        -llnl_gamma           3.0    
-        log_k           +11.0999
-	-delta_H	-12.3428	kJ/mol	# Calculated enthalpy of reaction	LuF3
+3 F- + Lu+3 = LuF3
+        -llnl_gamma 3
+        log_k 11.0999
+	-delta_H -12.3428 kJ/mol # Calculated enthalpy of reaction LuF3
 #	Enthalpy of formation:	-411.3 kcal/mol
-        -analytic 4.0247e+002 1.3233e-001 -8.6775e+003 -1.6232e+002 -1.3552e+002
+        -analytic 4.0247e+2 1.3233e-1 -8.6775e+3 -1.6232e+2 -1.3552e+2
 #       -Range:  0-300
 
-4.0000 F- + 1.0000 Lu+++  =  LuF4-
-        -llnl_gamma           4.0    
-        log_k           +13.2967
-	-delta_H	-64.0152	kJ/mol	# Calculated enthalpy of reaction	LuF4-
+4 F- + Lu+3 = LuF4-
+        -llnl_gamma 4
+        log_k 13.2967
+	-delta_H -64.0152 kJ/mol # Calculated enthalpy of reaction LuF4-
 #	Enthalpy of formation:	-503.8 kcal/mol
-        -analytic 4.2541e+002 1.3070e-001 -7.4276e+003 -1.7220e+002 -1.1603e+002
+        -analytic 4.2541e+2 1.307e-1 -7.4276e+3 -1.722e+2 -1.1603e+2
 #       -Range:  0-300
 
-1.0000 Lu+++ + 1.0000 HPO4-- + 1.0000 H+  =  LuH2PO4++
-        -llnl_gamma           4.5    
-        log_k           +9.5950
-	-delta_H	-23.786	kJ/mol	# Calculated enthalpy of reaction	LuH2PO4+2
+Lu+3 + HPO4-2 + H+ = LuH2PO4+2
+        -llnl_gamma 4.5
+        log_k 9.595
+	-delta_H -23.786 kJ/mol # Calculated enthalpy of reaction LuH2PO4+2
 #	Enthalpy of formation:	-482.4 kcal/mol
-        -analytic 9.4223e+001 6.1797e-002 1.1102e+003 -4.3131e+001 1.7296e+001
+        -analytic 9.4223e+1 6.1797e-2 1.1102e+3 -4.3131e+1 1.7296e+1
 #       -Range:  0-300
 
-1.0000 Lu+++ + 1.0000 HCO3-  =  LuHCO3++
-        -llnl_gamma           4.5    
-        log_k           +1.9190
-	-delta_H	1.66523	kJ/mol	# Calculated enthalpy of reaction	LuHCO3+2
+Lu+3 + HCO3- = LuHCO3+2
+        -llnl_gamma 4.5
+        log_k 1.919
+	-delta_H 1.66523 kJ/mol # Calculated enthalpy of reaction LuHCO3+2
 #	Enthalpy of formation:	-332.4 kcal/mol
-        -analytic 2.3187e+001 2.9604e-002 8.1268e+002 -1.3252e+001 1.2674e+001
+        -analytic 2.3187e+1 2.9604e-2 8.1268e+2 -1.3252e+1 1.2674e+1
 #       -Range:  0-300
 
-1.0000 Lu+++ + 1.0000 HPO4--  =  LuHPO4+
-        -llnl_gamma           4.0    
-        log_k           +6.0000
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	LuHPO4+
+Lu+3 + HPO4-2 = LuHPO4+
+        -llnl_gamma 4
+        log_k 6
+	-delta_H 0 # Not possible to calculate enthalpy of reaction LuHPO4+
 #	Enthalpy of formation:	-0 kcal/mol
- 
-1.0000 NO3- + 1.0000 Lu+++  =  LuNO3++
-        -llnl_gamma           4.5    
-        log_k           +0.5813
-	-delta_H	-41.7187	kJ/mol	# Calculated enthalpy of reaction	LuNO3+2
+
+NO3- + Lu+3 = LuNO3+2
+        -llnl_gamma 4.5
+        log_k 0.5813
+	-delta_H -41.7187 kJ/mol # Calculated enthalpy of reaction LuNO3+2
 #	Enthalpy of formation:	-227.3 kcal/mol
-        -analytic 1.7412e+000 2.3703e-002 3.2605e+003 -7.7334e+000 5.0876e+001
+        -analytic 1.7412e+0 2.3703e-2 3.2605e+3 -7.7334e+0 5.0876e+1
 #       -Range:  0-300
 
-1.0000 Lu+++ + 1.0000 H2O  =  LuO+ +2.0000 H+
-        -llnl_gamma           4.0    
-        log_k           -15.3108
-	-delta_H	99.6503	kJ/mol	# Calculated enthalpy of reaction	LuO+
+Lu+3 + H2O = LuO+ + 2 H+
+        -llnl_gamma 4
+        log_k -15.3108
+	-delta_H 99.6503 kJ/mol # Calculated enthalpy of reaction LuO+
 #	Enthalpy of formation:	-212.4 kcal/mol
-        -analytic 1.5946e+002 2.6603e-002 -1.2215e+004 -5.7276e+001 -1.9065e+002
+        -analytic 1.5946e+2 2.6603e-2 -1.2215e+4 -5.7276e+1 -1.9065e+2
 #       -Range:  0-300
 
-2.0000 H2O + 1.0000 Lu+++  =  LuO2- +4.0000 H+
-        -llnl_gamma           4.0    
-        log_k           -31.9411
-	-delta_H	258.713	kJ/mol	# Calculated enthalpy of reaction	LuO2-
+2 H2O + Lu+3 = LuO2- + 4 H+
+        -llnl_gamma 4
+        log_k -31.9411
+	-delta_H 258.713 kJ/mol # Calculated enthalpy of reaction LuO2-
 #	Enthalpy of formation:	-242.7 kcal/mol
-        -analytic 1.1522e+002 5.0221e-003 -1.6847e+004 -3.7244e+001 -2.6292e+002
+        -analytic 1.1522e+2 5.0221e-3 -1.6847e+4 -3.7244e+1 -2.6292e+2
 #       -Range:  0-300
 
-2.0000 H2O + 1.0000 Lu+++  =  LuO2H +3.0000 H+
-        -llnl_gamma           3.0    
-        log_k           -23.878
-	-delta_H	206.832	kJ/mol	# Calculated enthalpy of reaction	LuO2H
+2 H2O + Lu+3 = LuO2H + 3 H+
+        -llnl_gamma 3
+        log_k -23.878
+	-delta_H 206.832 kJ/mol # Calculated enthalpy of reaction LuO2H
 #	Enthalpy of formation:	-255.1 kcal/mol
-        -analytic 2.8768e+002 4.2338e-002 -2.0443e+004 -1.0330e+002 -3.1907e+002
+        -analytic 2.8768e+2 4.2338e-2 -2.0443e+4 -1.033e+2 -3.1907e+2
 #       -Range:  0-300
 
-1.0000 Lu+++ + 1.0000 H2O  =  LuOH++ +1.0000 H+
-        -llnl_gamma           4.5    
-        log_k           -7.6143
-	-delta_H	72.0359	kJ/mol	# Calculated enthalpy of reaction	LuOH+2
+Lu+3 + H2O = LuOH+2 + H+
+        -llnl_gamma 4.5
+        log_k -7.6143
+	-delta_H 72.0359 kJ/mol # Calculated enthalpy of reaction LuOH+2
 #	Enthalpy of formation:	-219 kcal/mol
-        -analytic 4.2937e+001 9.2421e-003 -4.9953e+003 -1.4769e+001 -7.7960e+001
+        -analytic 4.2937e+1 9.2421e-3 -4.9953e+3 -1.4769e+1 -7.796e+1
 #       -Range:  0-300
 
-1.0000 Lu+++ + 1.0000 HPO4--  =  LuPO4 +1.0000 H+
-        -llnl_gamma           3.0    
-        log_k           +0.6782
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	LuPO4
+Lu+3 + HPO4-2 = LuPO4 + H+
+        -llnl_gamma 3
+        log_k 0.6782
+	-delta_H 0 # Not possible to calculate enthalpy of reaction LuPO4
 #	Enthalpy of formation:	-0 kcal/mol
- 
-1.0000 SO4-- + 1.0000 Lu+++  =  LuSO4+
-        -llnl_gamma           4.0    
-        log_k           +3.5697
-	-delta_H	19.5393	kJ/mol	# Calculated enthalpy of reaction	LuSO4+
+
+SO4-2 + Lu+3 = LuSO4+
+        -llnl_gamma 4
+        log_k 3.5697
+	-delta_H 19.5393 kJ/mol # Calculated enthalpy of reaction LuSO4+
 #	Enthalpy of formation:	-380.63 kcal/mol
-        -analytic 3.0108e+002 8.5238e-002 -8.8411e+003 -1.1850e+002 -1.3805e+002
+        -analytic 3.0108e+2 8.5238e-2 -8.8411e+3 -1.185e+2 -1.3805e+2
 #       -Range:  0-300
 
-2.0000 HAcetate + 1.0000 Mg++  =  Mg(Acetate)2 +2.0000 H+
-        -llnl_gamma           3.0    
-        log_k           -7.473
-	-delta_H	-23.8195	kJ/mol	# Calculated enthalpy of reaction	Mg(Acetate)2
+2 HAcetate + Mg+2 = Mg(Acetate)2 + 2 H+
+        -llnl_gamma 3
+        log_k -7.473
+	-delta_H -23.8195 kJ/mol # Calculated enthalpy of reaction Mg(Acetate)2
 #	Enthalpy of formation:	-349.26 kcal/mol
-        -analytic -4.3954e+001 -3.1842e-004 -1.2033e+003 1.3556e+001 6.3058e+005
+        -analytic -4.3954e+1 -3.1842e-4 -1.2033e+3 1.3556e+1 6.3058e+5
 #       -Range:  0-300
 
-4.0000 Mg++ + 4.0000 H2O  =  Mg4(OH)4++++ +4.0000 H+
-        -llnl_gamma           5.5    
-        log_k           -39.75
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Mg4(OH)4+4
+4 Mg+2 + 4 H2O = Mg4(OH)4+4 + 4 H+
+        -llnl_gamma 5.5
+        log_k -39.75
+	-delta_H 0 # Not possible to calculate enthalpy of reaction Mg4(OH)4+4
 #	Enthalpy of formation:	-0 kcal/mol
- 
-1.0000 Mg++ + 1.0000 H2O + 1.0000 B(OH)3  =  MgB(OH)4+ +1.0000 H+
-        -llnl_gamma           4.0    
-        log_k           -7.3467
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	MgB(OH)4+
+
+Mg+2 + H2O + B(OH)3 = MgB(OH)4+ + H+
+        -llnl_gamma 4
+        log_k -7.3467
+	-delta_H 0 # Not possible to calculate enthalpy of reaction MgB(OH)4+
 #	Enthalpy of formation:	-0 kcal/mol
- 
-1.0000 Mg++ + 1.0000 HAcetate  =  MgAcetate+ +1.0000 H+
-        -llnl_gamma           4.0    
-        log_k           -3.4781
-	-delta_H	-8.42239	kJ/mol	# Calculated enthalpy of reaction	MgAcetate+
+
+Mg+2 + HAcetate = MgAcetate+ + H+
+        -llnl_gamma 4
+        log_k -3.4781
+	-delta_H -8.42239 kJ/mol # Calculated enthalpy of reaction MgAcetate+
 #	Enthalpy of formation:	-229.48 kcal/mol
-        -analytic -2.3548e+001 -1.6071e-003 -4.2228e+002 7.7009e+000 2.5981e+005
+        -analytic -2.3548e+1 -1.6071e-3 -4.2228e+2 7.7009e+0 2.5981e+5
 #       -Range:  0-300
 
-1.0000 Mg++ + 1.0000 HCO3-  =  MgCO3 +1.0000 H+
-        -llnl_gamma           3.0    
-        log_k           -7.3499
-	-delta_H	23.8279	kJ/mol	# Calculated enthalpy of reaction	MgCO3
+Mg+2 + HCO3- = MgCO3 + H+
+        -llnl_gamma 3
+        log_k -7.3499
+	-delta_H 23.8279 kJ/mol # Calculated enthalpy of reaction MgCO3
 #	Enthalpy of formation:	-270.57 kcal/mol
-        -analytic 2.3465e+002 5.5538e-002 -8.3947e+003 -9.3104e+001 -1.3106e+002
+        -analytic 2.3465e+2 5.5538e-2 -8.3947e+3 -9.3104e+1 -1.3106e+2
 #       -Range:  0-300
 
-1.0000 Mg++ + 1.0000 Cl-  =  MgCl+
-        -llnl_gamma           4.0    
-        log_k           -0.1349
-	-delta_H	-0.58576	kJ/mol	# Calculated enthalpy of reaction	MgCl+
+Mg+2 + Cl- = MgCl+
+        -llnl_gamma 4
+        log_k -0.1349
+	-delta_H -0.58576 kJ/mol # Calculated enthalpy of reaction MgCl+
 #	Enthalpy of formation:	-151.44 kcal/mol
-        -analytic 4.3363e+001 3.2858e-002 1.1878e+002 -2.1688e+001 1.8403e+000
+        -analytic 4.3363e+1 3.2858e-2 1.1878e+2 -2.1688e+1 1.8403e+0
 #       -Range:  0-300
 
-1.0000 Mg++ + 1.0000 F-  =  MgF+
-        -llnl_gamma           4.0    
-        log_k           +1.3524
-	-delta_H	2.37233	kJ/mol	# Calculated enthalpy of reaction	MgF+
+Mg+2 + F- = MgF+
+        -llnl_gamma 4
+        log_k 1.3524
+	-delta_H 2.37233 kJ/mol # Calculated enthalpy of reaction MgF+
 #	Enthalpy of formation:	-190.95 kcal/mol
-        -analytic 6.4311e+001 3.5184e-002 -7.3241e+002 -2.8678e+001 -1.1448e+001
+        -analytic 6.4311e+1 3.5184e-2 -7.3241e+2 -2.8678e+1 -1.1448e+1
 #       -Range:  0-300
 
-1.0000 Mg++ + 1.0000 HPO4-- + 1.0000 H+  =  MgH2PO4+
-        -llnl_gamma           4.0    
-        log_k           +1.6600
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	MgH2PO4+
+Mg+2 + HPO4-2 + H+ = MgH2PO4+
+        -llnl_gamma 4
+        log_k 1.66
+	-delta_H 0 # Not possible to calculate enthalpy of reaction MgH2PO4+
 #	Enthalpy of formation:	-0 kcal/mol
- 
-1.0000 Mg++ + 1.0000 HCO3-  =  MgHCO3+
-        -llnl_gamma           4.0    
-        log_k           +1.0357
-	-delta_H	2.15476	kJ/mol	# Calculated enthalpy of reaction	MgHCO3+
+
+Mg+2 + HCO3- = MgHCO3+
+        -llnl_gamma 4
+        log_k 1.0357
+	-delta_H 2.15476 kJ/mol # Calculated enthalpy of reaction MgHCO3+
 #	Enthalpy of formation:	-275.75 kcal/mol
-        -analytic 3.8459e+001 3.0076e-002 9.8068e+001 -1.8869e+001 1.5187e+000
+        -analytic 3.8459e+1 3.0076e-2 9.8068e+1 -1.8869e+1 1.5187e+0
 #       -Range:  0-300
 
-1.0000 Mg++ + 1.0000 HPO4--  =  MgHPO4
-        -llnl_gamma           3.0    
-        log_k           +2.9100
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	MgHPO4
+Mg+2 + HPO4-2 = MgHPO4
+        -llnl_gamma 3
+        log_k 2.91
+	-delta_H 0 # Not possible to calculate enthalpy of reaction MgHPO4
 #	Enthalpy of formation:	-0 kcal/mol
- 
-2.0000 HPO4-- + 1.0000 Mg++  =  MgP2O7-- +1.0000 H2O
-        -llnl_gamma           4.0    
-        log_k           +3.4727
-	-delta_H	38.5451	kJ/mol	# Calculated enthalpy of reaction	MgP2O7-2
+
+2 HPO4-2 + Mg+2 = MgP2O7-2 + H2O
+        -llnl_gamma 4
+        log_k 3.4727
+	-delta_H 38.5451 kJ/mol # Calculated enthalpy of reaction MgP2O7-2
 #	Enthalpy of formation:	-2725.74 kJ/mol
-        -analytic 4.8038e+002 1.2530e-001 -1.5175e+004 -1.8724e+002 -2.3693e+002
+        -analytic 4.8038e+2 1.253e-1 -1.5175e+4 -1.8724e+2 -2.3693e+2
 #       -Range:  0-300
 
-1.0000 Mg++ + 1.0000 HPO4--  =  MgPO4- +1.0000 H+
-        -llnl_gamma           4.0    
-        log_k           -5.7328
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	MgPO4-
+Mg+2 + HPO4-2 = MgPO4- + H+
+        -llnl_gamma 4
+        log_k -5.7328
+	-delta_H 0 # Not possible to calculate enthalpy of reaction MgPO4-
 #	Enthalpy of formation:	-0 kcal/mol
- 
-1.0000 SO4-- + 1.0000 Mg++  =  MgSO4
-        -llnl_gamma           3.0    
-        log_k           +2.4117
-	-delta_H	19.6051	kJ/mol	# Calculated enthalpy of reaction	MgSO4
+
+SO4-2 + Mg+2 = MgSO4
+        -llnl_gamma 3
+        log_k 2.4117
+	-delta_H 19.6051 kJ/mol # Calculated enthalpy of reaction MgSO4
 #	Enthalpy of formation:	-1355.96 kJ/mol
-        -analytic 1.7994e+002 6.4715e-002 -4.7314e+003 -7.3123e+001 -8.0408e+001
+        -analytic 1.7994e+2 6.4715e-2 -4.7314e+3 -7.3123e+1 -8.0408e+1
 #       -Range:  0-200
 
-2.0000 HAcetate + 1.0000 Mn++  =  Mn(Acetate)2 +2.0000 H+
-        -llnl_gamma           3.0    
-        log_k           -7.4547
-	-delta_H	-11.4893	kJ/mol	# Calculated enthalpy of reaction	Mn(Acetate)2
+2 HAcetate + Mn+2 = Mn(Acetate)2 + 2 H+
+        -llnl_gamma 3
+        log_k -7.4547
+	-delta_H -11.4893 kJ/mol # Calculated enthalpy of reaction Mn(Acetate)2
 #	Enthalpy of formation:	-287.67 kcal/mol
-        -analytic -9.0558e-001 5.9656e-003 -4.3531e+003 -1.1063e+000 8.0323e+005
+        -analytic -9.0558e-1 5.9656e-3 -4.3531e+3 -1.1063e+0 8.0323e+5
 #       -Range:  0-300
 
-3.0000 HAcetate + 1.0000 Mn++  =  Mn(Acetate)3- +3.0000 H+
-        -llnl_gamma           4.0    
-        log_k           -11.8747
-	-delta_H	-30.3591	kJ/mol	# Calculated enthalpy of reaction	Mn(Acetate)3-
+3 HAcetate + Mn+2 = Mn(Acetate)3- + 3 H+
+        -llnl_gamma 4
+        log_k -11.8747
+	-delta_H -30.3591 kJ/mol # Calculated enthalpy of reaction Mn(Acetate)3-
 #	Enthalpy of formation:	-408.28 kcal/mol
-        -analytic -3.8531e+000 -9.9140e-003 -1.2065e+004 5.1424e+000 2.0175e+006
+        -analytic -3.8531e+0 -9.914e-3 -1.2065e+4 5.1424e+0 2.0175e+6
 #       -Range:  0-300
 
-2.0000 NO3- + 1.0000 Mn++  =  Mn(NO3)2
-        -llnl_gamma           3.0    
-        log_k           +0.6000
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Mn(NO3)2
+2 NO3- + Mn+2 = Mn(NO3)2
+        -llnl_gamma 3
+        log_k 0.6
+	-delta_H 0 # Not possible to calculate enthalpy of reaction Mn(NO3)2
 #	Enthalpy of formation:	-0 kcal/mol
- 
-2.0000 H2O + 1.0000 Mn++  =  Mn(OH)2 +2.0000 H+
-        -llnl_gamma           3.0    
-        log_k           -22.2
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Mn(OH)2
+
+2 H2O + Mn+2 = Mn(OH)2 + 2 H+
+        -llnl_gamma 3
+        log_k -22.2
+	-delta_H 0 # Not possible to calculate enthalpy of reaction Mn(OH)2
 #	Enthalpy of formation:	-0 kcal/mol
- 
-3.0000 H2O + 1.0000 Mn++  =  Mn(OH)3- +3.0000 H+
-        -llnl_gamma           4.0    
-        log_k           -34.2278
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Mn(OH)3-
+
+3 H2O + Mn+2 = Mn(OH)3- + 3 H+
+        -llnl_gamma 4
+        log_k -34.2278
+	-delta_H 0 # Not possible to calculate enthalpy of reaction Mn(OH)3-
 #	Enthalpy of formation:	-0 kcal/mol
- 
-4.0000 H2O + 1.0000 Mn++  =  Mn(OH)4-- +4.0000 H+
-        -llnl_gamma           4.0    
-        log_k           -48.3
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Mn(OH)4-2
+
+4 H2O + Mn+2 = Mn(OH)4-2 + 4 H+
+        -llnl_gamma 4
+        log_k -48.3
+	-delta_H 0 # Not possible to calculate enthalpy of reaction Mn(OH)4-2
 #	Enthalpy of formation:	-0 kcal/mol
- 
-3.0000 H2O + 2.0000 Mn++  =  Mn2(OH)3+ +3.0000 H+
-        -llnl_gamma           4.0    
-        log_k           -23.9
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Mn2(OH)3+
+
+3 H2O + 2 Mn+2 = Mn2(OH)3+ + 3 H+
+        -llnl_gamma 4
+        log_k -23.9
+	-delta_H 0 # Not possible to calculate enthalpy of reaction Mn2(OH)3+
 #	Enthalpy of formation:	-0 kcal/mol
- 
-2.0000 Mn++ + 1.0000 H2O  =  Mn2OH+++ +1.0000 H+
-        -llnl_gamma           5.0    
-        log_k           -10.56
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Mn2OH+3
+
+2 Mn+2 + H2O = Mn2OH+3 + H+
+        -llnl_gamma 5
+        log_k -10.56
+	-delta_H 0 # Not possible to calculate enthalpy of reaction Mn2OH+3
 #	Enthalpy of formation:	-0 kcal/mol
- 
-1.0000 Mn++ + 1.0000 HAcetate  =  MnAcetate+ +1.0000 H+
-        -llnl_gamma           4.0    
-        log_k           -3.5404
-	-delta_H	-3.07942	kJ/mol	# Calculated enthalpy of reaction	MnAcetate+
+
+Mn+2 + HAcetate = MnAcetate+ + H+
+        -llnl_gamma 4
+        log_k -3.5404
+	-delta_H -3.07942 kJ/mol # Calculated enthalpy of reaction MnAcetate+
 #	Enthalpy of formation:	-169.56 kcal/mol
-        -analytic -1.4061e+001 1.8149e-003 -8.6438e+002 4.0354e+000 2.5831e+005
+        -analytic -1.4061e+1 1.8149e-3 -8.6438e+2 4.0354e+0 2.5831e+5
 #       -Range:  0-300
 
-1.0000 Mn++ + 1.0000 HCO3-  =  MnCO3 +1.0000 H+
-        -llnl_gamma           3.0    
-        log_k           -5.8088
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	MnCO3
+Mn+2 + HCO3- = MnCO3 + H+
+        -llnl_gamma 3
+        log_k -5.8088
+	-delta_H 0 # Not possible to calculate enthalpy of reaction MnCO3
 #	Enthalpy of formation:	-0 kcal/mol
- 
-1.0000 Mn++ + 1.0000 Cl-  =  MnCl+
-        -llnl_gamma           4.0    
-        log_k           +0.3013
-	-delta_H	18.3134	kJ/mol	# Calculated enthalpy of reaction	MnCl+
+
+Mn+2 + Cl- = MnCl+
+        -llnl_gamma 4
+        log_k 0.3013
+	-delta_H 18.3134 kJ/mol # Calculated enthalpy of reaction MnCl+
 #	Enthalpy of formation:	-88.28 kcal/mol
-        -analytic 8.7072e+001 4.0361e-002 -2.1786e+003 -3.6966e+001 -3.4022e+001
+        -analytic 8.7072e+1 4.0361e-2 -2.1786e+3 -3.6966e+1 -3.4022e+1
 #       -Range:  0-300
 
-3.0000 Cl- + 1.0000 Mn++  =  MnCl3-
-        -llnl_gamma           4.0    
-        log_k           -0.3324
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	MnCl3-
+3 Cl- + Mn+2 = MnCl3-
+        -llnl_gamma 4
+        log_k -0.3324
+	-delta_H 0 # Not possible to calculate enthalpy of reaction MnCl3-
 #	Enthalpy of formation:	-0 kcal/mol
- 
-1.0000 Mn++ + 1.0000 F-  =  MnF+
-        -llnl_gamma           4.0    
-        log_k           +1.4300
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	MnF+
+
+Mn+2 + F- = MnF+
+        -llnl_gamma 4
+        log_k 1.43
+	-delta_H 0 # Not possible to calculate enthalpy of reaction MnF+
 #	Enthalpy of formation:	-0 kcal/mol
- 
-1.0000 Mn++ + 1.0000 HPO4-- + 1.0000 H+  =  MnH2PO4+
-        -llnl_gamma           4.0    
-        log_k           +8.5554
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	MnH2PO4+
+
+Mn+2 + HPO4-2 + H+ = MnH2PO4+
+        -llnl_gamma 4
+        log_k 8.5554
+	-delta_H 0 # Not possible to calculate enthalpy of reaction MnH2PO4+
 #	Enthalpy of formation:	-0 kcal/mol
- 
-1.0000 Mn++ + 1.0000 HCO3-  =  MnHCO3+
-        -llnl_gamma           4.0    
-        log_k           +0.8816
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	MnHCO3+
+
+Mn+2 + HCO3- = MnHCO3+
+        -llnl_gamma 4
+        log_k 0.8816
+	-delta_H 0 # Not possible to calculate enthalpy of reaction MnHCO3+
 #	Enthalpy of formation:	-0 kcal/mol
- 
-1.0000 Mn++ + 1.0000 HPO4--  =  MnHPO4
-        -llnl_gamma           3.0    
-        log_k           +3.5800
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	MnHPO4
+
+Mn+2 + HPO4-2 = MnHPO4
+        -llnl_gamma 3
+        log_k 3.58
+	-delta_H 0 # Not possible to calculate enthalpy of reaction MnHPO4
 #	Enthalpy of formation:	-0 kcal/mol
- 
-1.0000 NO3- + 1.0000 Mn++  =  MnNO3+
-        -llnl_gamma           4.0    
-        log_k           +0.2000
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	MnNO3+
+
+NO3- + Mn+2 = MnNO3+
+        -llnl_gamma 4
+        log_k 0.2
+	-delta_H 0 # Not possible to calculate enthalpy of reaction MnNO3+
 #	Enthalpy of formation:	-0 kcal/mol
- 
-1.5000 H2O + 1.2500 O2 + 1.0000 Mn++  =  MnO4- +3.0000 H+
-        -llnl_gamma           3.5    
-        log_k           -20.2963
-	-delta_H	123.112	kJ/mol	# Calculated enthalpy of reaction	MnO4-
+
+1.5 H2O + 1.25 O2 + Mn+2 = MnO4- + 3 H+
+        -llnl_gamma 3.5
+        log_k -20.2963
+	-delta_H 123.112 kJ/mol # Calculated enthalpy of reaction MnO4-
 #	Enthalpy of formation:	-129.4 kcal/mol
-        -analytic 1.8544e+001 -1.7618e-002 -6.7332e+003 -3.3193e+000 -2.4924e+005
+        -analytic 1.8544e+1 -1.7618e-2 -6.7332e+3 -3.3193e+0 -2.4924e+5
 #       -Range:  0-300
 
-1.0000 Mn++ + 1.0000 H2O  =  MnOH+ +1.0000 H+
-        -llnl_gamma           4.0    
-        log_k           -10.59
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	MnOH+
+Mn+2 + H2O = MnOH+ + H+
+        -llnl_gamma 4
+        log_k -10.59
+	-delta_H 0 # Not possible to calculate enthalpy of reaction MnOH+
 #	Enthalpy of formation:	-0 kcal/mol
- 
-1.0000 Mn++ + 1.0000 HPO4--  =  MnPO4- +1.0000 H+
-        -llnl_gamma           4.0    
-        log_k           -5.1318
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	MnPO4-
+
+Mn+2 + HPO4-2 = MnPO4- + H+
+        -llnl_gamma 4
+        log_k -5.1318
+	-delta_H 0 # Not possible to calculate enthalpy of reaction MnPO4-
 #	Enthalpy of formation:	-0 kcal/mol
- 
-1.0000 SO4-- + 1.0000 Mn++  =  MnSO4
-        -llnl_gamma           3.0    
-        log_k           +2.3529
-	-delta_H	14.1168	kJ/mol	# Calculated enthalpy of reaction	MnSO4
+
+SO4-2 + Mn+2 = MnSO4
+        -llnl_gamma 3
+        log_k 2.3529
+	-delta_H 14.1168 kJ/mol # Calculated enthalpy of reaction MnSO4
 #	Enthalpy of formation:	-266.75 kcal/mol
-        -analytic 2.9448e+002 8.5294e-002 -8.1366e+003 -1.1729e+002 -1.2705e+002
+        -analytic 2.9448e+2 8.5294e-2 -8.1366e+3 -1.1729e+2 -1.2705e+2
 #       -Range:  0-300
 
-1.0000 SeO4-- + 1.0000 Mn++  =  MnSeO4
-        -llnl_gamma           3.0    
-        log_k           +2.4300
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	MnSeO4
+SeO4-2 + Mn+2 = MnSeO4
+        -llnl_gamma 3
+        log_k 2.43
+	-delta_H 0 # Not possible to calculate enthalpy of reaction MnSeO4
 #	Enthalpy of formation:	-0 kcal/mol
- 
-2.0000 HAcetate + 1.0000 NH3  =  NH4(Acetate)2- +1.0000 H+
-        -llnl_gamma           4.0    
-        log_k           -0.1928
-	-delta_H	-56.735	kJ/mol	# Calculated enthalpy of reaction	NH4(Acetate)2-
+
+2 HAcetate + NH3 = NH4(Acetate)2- + H+
+        -llnl_gamma 4
+        log_k -0.1928
+	-delta_H -56.735 kJ/mol # Calculated enthalpy of reaction NH4(Acetate)2-
 #	Enthalpy of formation:	-265.2 kcal/mol
-        -analytic 3.7137e+001 -1.2242e-002 -8.4764e+003 -8.4308e+000 1.3883e+006
+        -analytic 3.7137e+1 -1.2242e-2 -8.4764e+3 -8.4308e+0 1.3883e+6
 #       -Range:  0-300
 
-1.0000 NH3 + 1.0000 H+  =  NH4+
-        -llnl_gamma           2.5    
-        log_k           +9.2410
-	-delta_H	-51.9234	kJ/mol	# Calculated enthalpy of reaction	NH4+
+NH3 + H+ = NH4+
+        -llnl_gamma 2.5
+        log_k 9.241
+	-delta_H -51.9234 kJ/mol # Calculated enthalpy of reaction NH4+
 #	Enthalpy of formation:	-31.85 kcal/mol
-        -analytic -1.4527e+001 -5.0518e-003 3.0447e+003 6.0865e+000 4.7515e+001
+        -analytic -1.4527e+1 -5.0518e-3 3.0447e+3 6.0865e+0 4.7515e+1
 #       -Range:  0-300
 
-1.0000 NH3 + 1.0000 HAcetate  =  NH4Acetate
-        -llnl_gamma           3.0    
-        log_k           +4.6964
-	-delta_H	-48.911	kJ/mol	# Calculated enthalpy of reaction	NH4Acetate
+NH3 + HAcetate = NH4Acetate
+        -llnl_gamma 3
+        log_k 4.6964
+	-delta_H -48.911 kJ/mol # Calculated enthalpy of reaction NH4Acetate
 #	Enthalpy of formation:	-147.23 kcal/mol
-        -analytic 1.4104e+001 -4.3664e-003 -1.0746e+003 -3.6999e+000 4.1428e+005
+        -analytic 1.4104e+1 -4.3664e-3 -1.0746e+3 -3.6999e+0 4.1428e+5
 #       -Range:  0-300
 
-1.0000 SO4-- + 1.0000 NH3 + 1.0000 H+  =  NH4SO4-
-        -llnl_gamma           4.0    
-        log_k           +0.9400
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	NH4SO4-
+SO4-2 + NH3 + H+ = NH4SO4-
+        -llnl_gamma 4
+        log_k 0.94
+	-delta_H 0 # Not possible to calculate enthalpy of reaction NH4SO4-
 #	Enthalpy of formation:	-0 kcal/mol
- 
-1.0000 Sb(OH)3 + 1.0000 NH3  =  NH4SbO2 +1.0000 H2O
-        -llnl_gamma           3.0    
-        log_k           -2.5797
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	NH4SbO2
+
+Sb(OH)3 + NH3 = NH4SbO2 + H2O
+        -llnl_gamma 3
+        log_k -2.5797
+	-delta_H 0 # Not possible to calculate enthalpy of reaction NH4SbO2
 #	Enthalpy of formation:	-0 kcal/mol
- 
-2.0000 HAcetate + 1.0000 Na+  =  Na(Acetate)2- +2.0000 H+
-        -llnl_gamma           4.0    
-        log_k           -9.9989
-	-delta_H	-11.5771	kJ/mol	# Calculated enthalpy of reaction	Na(Acetate)2-
+
+2 HAcetate + Na+ = Na(Acetate)2- + 2 H+
+        -llnl_gamma 4
+        log_k -9.9989
+	-delta_H -11.5771 kJ/mol # Calculated enthalpy of reaction Na(Acetate)2-
 #	Enthalpy of formation:	-292.4 kcal/mol
-        -analytic -2.9232e+002 -5.5708e-002 9.6601e+003 1.0772e+002 1.5082e+002
+        -analytic -2.9232e+2 -5.5708e-2 9.6601e+3 1.0772e+2 1.5082e+2
 #       -Range:  0-300
 
-1.0000 O_phthalate-2 + 1.0000 Na+  =  Na(O_phthalate)-
-        -llnl_gamma           4.0    
-        log_k           +0.7000
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Na(O_phthalate)-
+O_phthalate-2 + Na+ = Na(O_phthalate)-
+        -llnl_gamma 4
+        log_k 0.7
+	-delta_H 0 # Not possible to calculate enthalpy of reaction Na(O_phthalate)-
 #	Enthalpy of formation:	-0 kcal/mol
- 
-2.0000 Na+ + 2.0000 HPO4--  =  Na2P2O7-- +1.0000 H2O
-        -llnl_gamma           4.0    
-        log_k           +0.4437
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Na2P2O7-2
+
+2 Na+ + 2 HPO4-2 = Na2P2O7-2 + H2O
+        -llnl_gamma 4
+        log_k 0.4437
+	-delta_H 0 # Not possible to calculate enthalpy of reaction Na2P2O7-2
 #	Enthalpy of formation:	-0 kcal/mol
- 
-2.0000 H2O + 1.0000 Na+ + 1.0000 Al+++  =  NaAlO2 +4.0000 H+
-        -llnl_gamma           3.0    
-        log_k           -23.6266
-	-delta_H	190.326	kJ/mol	# Calculated enthalpy of reaction	NaAlO2
+
+2 H2O + Na+ + Al+3 = NaAlO2 + 4 H+
+        -llnl_gamma 3
+        log_k -23.6266
+	-delta_H 190.326 kJ/mol # Calculated enthalpy of reaction NaAlO2
 #	Enthalpy of formation:	-277.259 kcal/mol
-        -analytic 1.2288e+002 3.4921e-002 -1.2808e+004 -4.6046e+001 -1.9990e+002
+        -analytic 1.2288e+2 3.4921e-2 -1.2808e+4 -4.6046e+1 -1.999e+2
 #       -Range:  0-300
 
-1.0000 Na+ + 1.0000 H2O + 1.0000 B(OH)3  =  NaB(OH)4 +1.0000 H+
-        -llnl_gamma           3.0    
-        log_k           -8.974
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	NaB(OH)4
+Na+ + H2O + B(OH)3 = NaB(OH)4 + H+
+        -llnl_gamma 3
+        log_k -8.974
+	-delta_H 0 # Not possible to calculate enthalpy of reaction NaB(OH)4
 #	Enthalpy of formation:	-0 kcal/mol
- 
-1.0000 Na+ + 1.0000 Br-  =  NaBr
-        -llnl_gamma           3.0    
-        log_k           -1.3568
-	-delta_H	6.87431	kJ/mol	# Calculated enthalpy of reaction	NaBr
+
+Na+ + Br- = NaBr
+        -llnl_gamma 3
+        log_k -1.3568
+	-delta_H 6.87431 kJ/mol # Calculated enthalpy of reaction NaBr
 #	Enthalpy of formation:	-84.83 kcal/mol
-        -analytic 1.1871e+002 3.7271e-002 -3.4061e+003 -4.8386e+001 -5.3184e+001
+        -analytic 1.1871e+2 3.7271e-2 -3.4061e+3 -4.8386e+1 -5.3184e+1
 #       -Range:  0-300
 
-1.0000 Na+ + 1.0000 HAcetate  =  NaAcetate +1.0000 H+
-        -llnl_gamma           3.0    
-        log_k           -4.8606
-	-delta_H	-0.029288	kJ/mol	# Calculated enthalpy of reaction	NaAcetate
+Na+ + HAcetate = NaAcetate + H+
+        -llnl_gamma 3
+        log_k -4.8606
+	-delta_H -0.029288 kJ/mol # Calculated enthalpy of reaction NaAcetate
 #	Enthalpy of formation:	-173.54 kcal/mol
-        -analytic 6.4833e+000 -1.8739e-003 -2.0902e+003 -2.6121e+000 2.3990e+005
+        -analytic 6.4833e+0 -1.8739e-3 -2.0902e+3 -2.6121e+0 2.399e+5
 #       -Range:  0-300
 
-1.0000 Na+ + 1.0000 HCO3-  =  NaCO3- +1.0000 H+
-        -llnl_gamma           4.0    
-        log_k           -9.8144
-	-delta_H	-5.6521	kJ/mol	# Calculated enthalpy of reaction	NaCO3-
+Na+ + HCO3- = NaCO3- + H+
+        -llnl_gamma 4
+        log_k -9.8144
+	-delta_H -5.6521 kJ/mol # Calculated enthalpy of reaction NaCO3-
 #	Enthalpy of formation:	-935.885 kJ/mol
-        -analytic 1.6939e+002 5.3122e-004 -7.6768e+003 -6.2078e+001 -1.1984e+002
+        -analytic 1.6939e+2 5.3122e-4 -7.6768e+3 -6.2078e+1 -1.1984e+2
 #       -Range:  0-300
 
-1.0000 Na+ + 1.0000 Cl-  =  NaCl
-        -llnl_gamma           3.0    
-        log_k           -0.777
-	-delta_H	5.21326	kJ/mol	# Calculated enthalpy of reaction	NaCl
+Na+ + Cl- = NaCl
+        -llnl_gamma 3
+        log_k -0.777
+	-delta_H 5.21326 kJ/mol # Calculated enthalpy of reaction NaCl
 #	Enthalpy of formation:	-96.12 kcal/mol
-        -analytic 1.1398e+002 3.6386e-002 -3.0847e+003 -4.6571e+001 -4.8167e+001
+        -analytic 1.1398e+2 3.6386e-2 -3.0847e+3 -4.6571e+1 -4.8167e+1
 #       -Range:  0-300
 
-1.0000 Na+ + 1.0000 F-  =  NaF
-        -llnl_gamma           3.0    
-        log_k           -0.9976
-	-delta_H	7.20903	kJ/mol	# Calculated enthalpy of reaction	NaF
+Na+ + F- = NaF
+        -llnl_gamma 3
+        log_k -0.9976
+	-delta_H 7.20903 kJ/mol # Calculated enthalpy of reaction NaF
 #	Enthalpy of formation:	-135.86 kcal/mol
-        -analytic 1.2507e+002 3.8619e-002 -3.5436e+003 -5.0787e+001 -5.5332e+001
+        -analytic 1.2507e+2 3.8619e-2 -3.5436e+3 -5.0787e+1 -5.5332e+1
 #       -Range:  0-300
 
-1.0000 Na+ + 1.0000 HCO3-  =  NaHCO3
-        -llnl_gamma           3.0    
-        log_k           +0.1541
-	-delta_H	-13.7741	kJ/mol	# Calculated enthalpy of reaction	NaHCO3
+Na+ + HCO3- = NaHCO3
+        -llnl_gamma 3
+        log_k 0.1541
+	-delta_H -13.7741 kJ/mol # Calculated enthalpy of reaction NaHCO3
 #	Enthalpy of formation:	-944.007 kJ/mol
-        -analytic -9.0668e+001 -2.9866e-002 2.7947e+003 3.6515e+001 4.7489e+001
+        -analytic -9.0668e+1 -2.9866e-2 2.7947e+3 3.6515e+1 4.7489e+1
 #       -Range:  0-200
 
-2.0000 HPO4-- + 1.0000 Na+ + 1.0000 H+  =  NaHP2O7-- +1.0000 H2O
-        -llnl_gamma           4.0    
-        log_k           +6.8498
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	NaHP2O7-2
+2 HPO4-2 + Na+ + H+ = NaHP2O7-2 + H2O
+        -llnl_gamma 4
+        log_k 6.8498
+	-delta_H 0 # Not possible to calculate enthalpy of reaction NaHP2O7-2
 #	Enthalpy of formation:	-0 kcal/mol
- 
-1.0000 Na+ + 1.0000 HPO4--  =  NaHPO4-
-        -llnl_gamma           4.0    
-        log_k           +0.9200
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	NaHPO4-
+
+Na+ + HPO4-2 = NaHPO4-
+        -llnl_gamma 4
+        log_k 0.92
+	-delta_H 0 # Not possible to calculate enthalpy of reaction NaHPO4-
 #	Enthalpy of formation:	-0 kcal/mol
- 
-1.0000 SiO2 + 1.0000 Na+ + 1.0000 H2O  =  NaHSiO3 +1.0000 H+
-        -llnl_gamma           3.0    
-        log_k           -8.304
-	-delta_H	11.6524	kJ/mol	# Calculated enthalpy of reaction	NaHSiO3
+
+SiO2 + Na+ + H2O = NaHSiO3 + H+
+        -llnl_gamma 3
+        log_k -8.304
+	-delta_H 11.6524 kJ/mol # Calculated enthalpy of reaction NaHSiO3
 #	Enthalpy of formation:	-332.74 kcal/mol
-        -analytic 3.6045e+001 -9.0411e-003 -6.6605e+003 -1.0447e+001 5.8415e+005
+        -analytic 3.6045e+1 -9.0411e-3 -6.6605e+3 -1.0447e+1 5.8415e+5
 #       -Range:  0-300
 
-1.0000 Na+ + 1.0000 I-  =  NaI
-        -llnl_gamma           3.0    
-        log_k           -1.54
-	-delta_H	7.33455	kJ/mol	# Calculated enthalpy of reaction	NaI
+Na+ + I- = NaI
+        -llnl_gamma 3
+        log_k -1.54
+	-delta_H 7.33455 kJ/mol # Calculated enthalpy of reaction NaI
 #	Enthalpy of formation:	-69.28 kcal/mol
-        -analytic 9.8742e+001 3.2917e-002 -2.7576e+003 -4.0748e+001 -4.3058e+001
+        -analytic 9.8742e+1 3.2917e-2 -2.7576e+3 -4.0748e+1 -4.3058e+1
 #       -Range:  0-300
 
-1.0000 Na+ + 1.0000 H2O  =  NaOH +1.0000 H+
-        -llnl_gamma           3.0    
-        log_k           -14.7948
-	-delta_H	53.6514	kJ/mol	# Calculated enthalpy of reaction	NaOH
+Na+ + H2O = NaOH + H+
+        -llnl_gamma 3
+        log_k -14.7948
+	-delta_H 53.6514 kJ/mol # Calculated enthalpy of reaction NaOH
 #	Enthalpy of formation:	-112.927 kcal/mol
-        -analytic 8.7326e+001 2.3555e-002 -5.4770e+003 -3.6678e+001 -8.5489e+001
+        -analytic 8.7326e+1 2.3555e-2 -5.477e+3 -3.6678e+1 -8.5489e+1
 #       -Range:  0-300
 
-2.0000 HPO4-- + 1.0000 Na+  =  NaP2O7--- +1.0000 H2O
-        -llnl_gamma           4.0    
-        log_k           -1.4563
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	NaP2O7-3
+2 HPO4-2 + Na+ = NaP2O7-3 + H2O
+        -llnl_gamma 4
+        log_k -1.4563
+	-delta_H 0 # Not possible to calculate enthalpy of reaction NaP2O7-3
 #	Enthalpy of formation:	-0 kcal/mol
- 
-1.0000 SO4-- + 1.0000 Na+  =  NaSO4-
-        -llnl_gamma           4.0    
-        log_k           +0.8200
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	NaSO4-
+
+SO4-2 + Na+ = NaSO4-
+        -llnl_gamma 4
+        log_k 0.82
+	-delta_H 0 # Not possible to calculate enthalpy of reaction NaSO4-
 #	Enthalpy of formation:	-0 kcal/mol
- 
-2.0000 HAcetate + 1.0000 Nd+++  =  Nd(Acetate)2+ +2.0000 H+
-        -llnl_gamma           4.0    
-        log_k           -4.9771
-	-delta_H	-22.6354	kJ/mol	# Calculated enthalpy of reaction	Nd(Acetate)2+
+
+2 HAcetate + Nd+3 = Nd(Acetate)2+ + 2 H+
+        -llnl_gamma 4
+        log_k -4.9771
+	-delta_H -22.6354 kJ/mol # Calculated enthalpy of reaction Nd(Acetate)2+
 #	Enthalpy of formation:	-404.11 kcal/mol
-        -analytic -2.2128e+001 1.0975e-003 -7.1543e+002 5.8799e+000 4.1748e+005
+        -analytic -2.2128e+1 1.0975e-3 -7.1543e+2 5.8799e+0 4.1748e+5
 #       -Range:  0-300
 
-3.0000 HAcetate + 1.0000 Nd+++  =  Nd(Acetate)3 +3.0000 H+
-        -llnl_gamma           3.0    
-        log_k           -8.2976
-	-delta_H	-38.8694	kJ/mol	# Calculated enthalpy of reaction	Nd(Acetate)3
+3 HAcetate + Nd+3 = Nd(Acetate)3 + 3 H+
+        -llnl_gamma 3
+        log_k -8.2976
+	-delta_H -38.8694 kJ/mol # Calculated enthalpy of reaction Nd(Acetate)3
 #	Enthalpy of formation:	-524.09 kcal/mol
-        -analytic -4.5726e+001 -2.6143e-003 5.9389e+002 1.2679e+001 4.3320e+005
+        -analytic -4.5726e+1 -2.6143e-3 5.9389e+2 1.2679e+1 4.332e+5
 #       -Range:  0-300
 
-2.0000 HCO3- + 1.0000 Nd+++  =  Nd(CO3)2- +2.0000 H+
-        -llnl_gamma           4.0    
-        log_k           -8.0576
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Nd(CO3)2-
+2 HCO3- + Nd+3 = Nd(CO3)2- + 2 H+
+        -llnl_gamma 4
+        log_k -8.0576
+	-delta_H 0 # Not possible to calculate enthalpy of reaction Nd(CO3)2-
 #	Enthalpy of formation:	-0 kcal/mol
- 
-2.0000 HPO4-- + 1.0000 Nd+++  =  Nd(HPO4)2-
-        -llnl_gamma           4.0    
-        log_k           +9.1000
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Nd(HPO4)2-
+
+2 HPO4-2 + Nd+3 = Nd(HPO4)2-
+        -llnl_gamma 4
+        log_k 9.1
+	-delta_H 0 # Not possible to calculate enthalpy of reaction Nd(HPO4)2-
 #	Enthalpy of formation:	-0 kcal/mol
- 
+
 # Redundant with NdO2-
 #4.0000 H2O + 1.0000 Nd+++  =  Nd(OH)4- +4.0000 H+
-#        -llnl_gamma           4.0    
+#        -llnl_gamma           4.0
 #        log_k           -37.0803
 #	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Nd(OH)4-
 ##	Enthalpy of formation:	-0 kcal/mol
- 
-2.0000 HPO4-- + 1.0000 Nd+++  =  Nd(PO4)2--- +2.0000 H+
-        -llnl_gamma           4.0    
-        log_k           -5.1437
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Nd(PO4)2-3
+
+2 HPO4-2 + Nd+3 = Nd(PO4)2-3 + 2 H+
+        -llnl_gamma 4
+        log_k -5.1437
+	-delta_H 0 # Not possible to calculate enthalpy of reaction Nd(PO4)2-3
 #	Enthalpy of formation:	-0 kcal/mol
- 
-2.0000 SO4-- + 1.0000 Nd+++  =  Nd(SO4)2-
-        -llnl_gamma           4.0    
-        log_k           -255.7478
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Nd(SO4)2-
+
+2 SO4-2 + Nd+3 = Nd(SO4)2-
+        -llnl_gamma 4
+        log_k -255.7478
+	-delta_H 0 # Not possible to calculate enthalpy of reaction Nd(SO4)2-
 #	Enthalpy of formation:	-0 kcal/mol
- 
-2.0000 Nd+++ + 2.0000 H2O  =  Nd2(OH)2++++ +2.0000 H+
-        -llnl_gamma           5.5    
-        log_k           -13.8902
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Nd2(OH)2+4
+
+2 Nd+3 + 2 H2O = Nd2(OH)2+4 + 2 H+
+        -llnl_gamma 5.5
+        log_k -13.8902
+	-delta_H 0 # Not possible to calculate enthalpy of reaction Nd2(OH)2+4
 #	Enthalpy of formation:	-0 kcal/mol
- 
-1.0000 Nd+++ + 1.0000 HAcetate  =  NdAcetate++ +1.0000 H+
-        -llnl_gamma           4.5    
-        log_k           -2.0891
-	-delta_H	-12.0081	kJ/mol	# Calculated enthalpy of reaction	NdAcetate+2
+
+Nd+3 + HAcetate = NdAcetate+2 + H+
+        -llnl_gamma 4.5
+        log_k -2.0891
+	-delta_H -12.0081 kJ/mol # Calculated enthalpy of reaction NdAcetate+2
 #	Enthalpy of formation:	-285.47 kcal/mol
-        -analytic -1.6006e+001 4.1948e-004 -3.6469e+002 4.9280e+000 2.5187e+005
+        -analytic -1.6006e+1 4.1948e-4 -3.6469e+2 4.928e+0 2.5187e+5
 #       -Range:  0-300
 
-1.0000 Nd+++ + 1.0000 HCO3-  =  NdCO3+ +1.0000 H+
-        -llnl_gamma           4.0    
-        log_k           -2.6256
-	-delta_H	91.6212	kJ/mol	# Calculated enthalpy of reaction	NdCO3+
+Nd+3 + HCO3- = NdCO3+ + H+
+        -llnl_gamma 4
+        log_k -2.6256
+	-delta_H 91.6212 kJ/mol # Calculated enthalpy of reaction NdCO3+
 #	Enthalpy of formation:	-309.5 kcal/mol
-        -analytic 2.3399e+002 5.3454e-002 -7.0513e+003 -9.2500e+001 -1.1010e+002
+        -analytic 2.3399e+2 5.3454e-2 -7.0513e+3 -9.25e+1 -1.101e+2
 #       -Range:  0-300
 
-1.0000 Nd+++ + 1.0000 Cl-  =  NdCl++
-        -llnl_gamma           4.5    
-        log_k           +0.3086
-	-delta_H	14.3637	kJ/mol	# Calculated enthalpy of reaction	NdCl+2
+Nd+3 + Cl- = NdCl+2
+        -llnl_gamma 4.5
+        log_k 0.3086
+	-delta_H 14.3637 kJ/mol # Calculated enthalpy of reaction NdCl+2
 #	Enthalpy of formation:	-203 kcal/mol
-        -analytic 9.4587e+001 3.9331e-002 -2.4200e+003 -3.9550e+001 -3.7790e+001
+        -analytic 9.4587e+1 3.9331e-2 -2.42e+3 -3.955e+1 -3.779e+1
 #       -Range:  0-300
 
-2.0000 Cl- + 1.0000 Nd+++  =  NdCl2+
-        -llnl_gamma           4.0    
-        log_k           +0.0308
-	-delta_H	20.3593	kJ/mol	# Calculated enthalpy of reaction	NdCl2+
+2 Cl- + Nd+3 = NdCl2+
+        -llnl_gamma 4
+        log_k 0.0308
+	-delta_H 20.3593 kJ/mol # Calculated enthalpy of reaction NdCl2+
 #	Enthalpy of formation:	-241.5 kcal/mol
-        -analytic 2.5840e+002 8.4118e-002 -7.2056e+003 -1.0477e+002 -1.1251e+002
+        -analytic 2.584e+2 8.4118e-2 -7.2056e+3 -1.0477e+2 -1.1251e+2
 #       -Range:  0-300
 
-3.0000 Cl- + 1.0000 Nd+++  =  NdCl3
-        -llnl_gamma           3.0    
-        log_k           -0.3203
-	-delta_H	15.0582	kJ/mol	# Calculated enthalpy of reaction	NdCl3
+3 Cl- + Nd+3 = NdCl3
+        -llnl_gamma 3
+        log_k -0.3203
+	-delta_H 15.0582 kJ/mol # Calculated enthalpy of reaction NdCl3
 #	Enthalpy of formation:	-282.7 kcal/mol
-        -analytic 4.9362e+002 1.3485e-001 -1.4309e+004 -1.9645e+002 -2.2343e+002
+        -analytic 4.9362e+2 1.3485e-1 -1.4309e+4 -1.9645e+2 -2.2343e+2
 #       -Range:  0-300
 
-4.0000 Cl- + 1.0000 Nd+++  =  NdCl4-
-        -llnl_gamma           4.0    
-        log_k           -0.7447
-	-delta_H	-3.21331	kJ/mol	# Calculated enthalpy of reaction	NdCl4-
+4 Cl- + Nd+3 = NdCl4-
+        -llnl_gamma 4
+        log_k -0.7447
+	-delta_H -3.21331 kJ/mol # Calculated enthalpy of reaction NdCl4-
 #	Enthalpy of formation:	-327 kcal/mol
-        -analytic 6.0548e+002 1.4227e-001 -1.8055e+004 -2.3765e+002 -2.8191e+002
+        -analytic 6.0548e+2 1.4227e-1 -1.8055e+4 -2.3765e+2 -2.8191e+2
 #       -Range:  0-300
 
-1.0000 Nd+++ + 1.0000 F-  =  NdF++
-        -llnl_gamma           4.5    
-        log_k           +4.3687
-	-delta_H	22.8028	kJ/mol	# Calculated enthalpy of reaction	NdF+2
+Nd+3 + F- = NdF+2
+        -llnl_gamma 4.5
+        log_k 4.3687
+	-delta_H 22.8028 kJ/mol # Calculated enthalpy of reaction NdF+2
 #	Enthalpy of formation:	-241.2 kcal/mol
-        -analytic 1.1461e+002 4.3014e-002 -3.2461e+003 -4.5326e+001 -5.0687e+001
+        -analytic 1.1461e+2 4.3014e-2 -3.2461e+3 -4.5326e+1 -5.0687e+1
 #       -Range:  0-300
 
-2.0000 F- + 1.0000 Nd+++  =  NdF2+
-        -llnl_gamma           4.0    
-        log_k           +7.5646
-	-delta_H	13.8072	kJ/mol	# Calculated enthalpy of reaction	NdF2+
+2 F- + Nd+3 = NdF2+
+        -llnl_gamma 4
+        log_k 7.5646
+	-delta_H 13.8072 kJ/mol # Calculated enthalpy of reaction NdF2+
 #	Enthalpy of formation:	-323.5 kcal/mol
-        -analytic 2.7901e+002 8.7910e-002 -7.2424e+003 -1.1046e+002 -1.1309e+002
+        -analytic 2.7901e+2 8.791e-2 -7.2424e+3 -1.1046e+2 -1.1309e+2
 #       -Range:  0-300
 
-3.0000 F- + 1.0000 Nd+++  =  NdF3
-        -llnl_gamma           3.0    
-        log_k           +9.8809
-	-delta_H	-8.1588	kJ/mol	# Calculated enthalpy of reaction	NdF3
+3 F- + Nd+3 = NdF3
+        -llnl_gamma 3
+        log_k 9.8809
+	-delta_H -8.1588 kJ/mol # Calculated enthalpy of reaction NdF3
 #	Enthalpy of formation:	-408.9 kcal/mol
-        -analytic 5.2220e+002 1.4154e-001 -1.3697e+004 -2.0551e+002 -2.1388e+002
+        -analytic 5.222e+2 1.4154e-1 -1.3697e+4 -2.0551e+2 -2.1388e+2
 #       -Range:  0-300
 
-4.0000 F- + 1.0000 Nd+++  =  NdF4-
-        -llnl_gamma           4.0    
-        log_k           +11.8307
-	-delta_H	-48.5344	kJ/mol	# Calculated enthalpy of reaction	NdF4-
+4 F- + Nd+3 = NdF4-
+        -llnl_gamma 4
+        log_k 11.8307
+	-delta_H -48.5344 kJ/mol # Calculated enthalpy of reaction NdF4-
 #	Enthalpy of formation:	-498.7 kcal/mol
-        -analytic 6.1972e+002 1.4620e-001 -1.5869e+004 -2.4175e+002 -2.4780e+002
+        -analytic 6.1972e+2 1.462e-1 -1.5869e+4 -2.4175e+2 -2.478e+2
 #       -Range:  0-300
 
-1.0000 Nd+++ + 1.0000 HPO4-- + 1.0000 H+  =  NdH2PO4++
-        -llnl_gamma           4.5    
-        log_k           +9.5152
-	-delta_H	-15.736	kJ/mol	# Calculated enthalpy of reaction	NdH2PO4+2
+Nd+3 + HPO4-2 + H+ = NdH2PO4+2
+        -llnl_gamma 4.5
+        log_k 9.5152
+	-delta_H -15.736 kJ/mol # Calculated enthalpy of reaction NdH2PO4+2
 #	Enthalpy of formation:	-479.076 kcal/mol
-        -analytic 1.2450e+002 6.4953e-002 -4.0524e+002 -5.3728e+001 -6.3603e+000
+        -analytic 1.245e+2 6.4953e-2 -4.0524e+2 -5.3728e+1 -6.3603e+0
 #       -Range:  0-300
 
-1.0000 Nd+++ + 1.0000 HCO3-  =  NdHCO3++
-        -llnl_gamma           4.5    
-        log_k           +1.8457
-	-delta_H	9.19643	kJ/mol	# Calculated enthalpy of reaction	NdHCO3+2
+Nd+3 + HCO3- = NdHCO3+2
+        -llnl_gamma 4.5
+        log_k 1.8457
+	-delta_H 9.19643 kJ/mol # Calculated enthalpy of reaction NdHCO3+2
 #	Enthalpy of formation:	-329.2 kcal/mol
-        -analytic 5.5530e+001 3.3254e-002 -7.3859e+002 -2.4690e+001 -1.1542e+001
+        -analytic 5.553e+1 3.3254e-2 -7.3859e+2 -2.469e+1 -1.1542e+1
 #       -Range:  0-300
 
-1.0000 Nd+++ + 1.0000 HPO4--  =  NdHPO4+
-        -llnl_gamma           4.0    
-        log_k           +5.4000
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	NdHPO4+
+Nd+3 + HPO4-2 = NdHPO4+
+        -llnl_gamma 4
+        log_k 5.4
+	-delta_H 0 # Not possible to calculate enthalpy of reaction NdHPO4+
 #	Enthalpy of formation:	-0 kcal/mol
- 
-1.0000 Nd+++ + 1.0000 NO3-  =  NdNO3++
-        -llnl_gamma           4.5    
-        log_k           +0.7902
-	-delta_H	-27.8529	kJ/mol	# Calculated enthalpy of reaction	NdNO3+2
+
+Nd+3 + NO3- = NdNO3+2
+        -llnl_gamma 4.5
+        log_k 0.7902
+	-delta_H -27.8529 kJ/mol # Calculated enthalpy of reaction NdNO3+2
 #	Enthalpy of formation:	-222.586 kcal/mol
-        -analytic 3.3850e+001 2.7112e-002 1.4404e+003 -1.8570e+001 2.2466e+001
+        -analytic 3.385e+1 2.7112e-2 1.4404e+3 -1.857e+1 2.2466e+1
 #       -Range:  0-300
 
-1.0000 Nd+++ + 1.0000 H2O  =  NdO+ +2.0000 H+
-        -llnl_gamma           4.0    
-        log_k           -17.0701
-	-delta_H	116.386	kJ/mol	# Calculated enthalpy of reaction	NdO+
+Nd+3 + H2O = NdO+ + 2 H+
+        -llnl_gamma 4
+        log_k -17.0701
+	-delta_H 116.386 kJ/mol # Calculated enthalpy of reaction NdO+
 #	Enthalpy of formation:	-207 kcal/mol
-        -analytic 1.8961e+002 3.0563e-002 -1.4153e+004 -6.8024e+001 -2.2089e+002
+        -analytic 1.8961e+2 3.0563e-2 -1.4153e+4 -6.8024e+1 -2.2089e+2
 #       -Range:  0-300
-2.0000 H2O + 1.0000 Nd+++  =  NdO2- +4.0000 H+
-        -llnl_gamma           4.0    
-        log_k           -37.0721
-	-delta_H	298.88	kJ/mol	# Calculated enthalpy of reaction	NdO2-
+2 H2O + Nd+3 = NdO2- + 4 H+
+        -llnl_gamma 4
+        log_k -37.0721
+	-delta_H 298.88 kJ/mol # Calculated enthalpy of reaction NdO2-
 #	Enthalpy of formation:	-231.7 kcal/mol
-        -analytic 1.9606e+002 1.4784e-002 -2.1838e+004 -6.6399e+001 -3.4082e+002
+        -analytic 1.9606e+2 1.4784e-2 -2.1838e+4 -6.6399e+1 -3.4082e+2
 #       -Range:  0-300
 
-2.0000 H2O + 1.0000 Nd+++  =  NdO2H +3.0000 H+
-        -llnl_gamma           3.0    
-        log_k           -26.3702
-	-delta_H	230.681	kJ/mol	# Calculated enthalpy of reaction	NdO2H
+2 H2O + Nd+3 = NdO2H + 3 H+
+        -llnl_gamma 3
+        log_k -26.3702
+	-delta_H 230.681 kJ/mol # Calculated enthalpy of reaction NdO2H
 #	Enthalpy of formation:	-248 kcal/mol
-        -analytic 3.4617e+002 4.5955e-002 -2.3960e+004 -1.2361e+002 -3.7398e+002
+        -analytic 3.4617e+2 4.5955e-2 -2.396e+4 -1.2361e+2 -3.7398e+2
 #       -Range:  0-300
 
-1.0000 Nd+++ + 1.0000 H2O  =  NdOH++ +1.0000 H+
-        -llnl_gamma           4.5    
-        log_k           -8.1274
-	-delta_H	80.8223	kJ/mol	# Calculated enthalpy of reaction	NdOH+2
+Nd+3 + H2O = NdOH+2 + H+
+        -llnl_gamma 4.5
+        log_k -8.1274
+	-delta_H 80.8223 kJ/mol # Calculated enthalpy of reaction NdOH+2
 #	Enthalpy of formation:	-215.5 kcal/mol
-        -analytic 6.6963e+001 1.2182e-002 -6.2797e+003 -2.3300e+001 -9.8008e+001
+        -analytic 6.6963e+1 1.2182e-2 -6.2797e+3 -2.33e+1 -9.8008e+1
 #       -Range:  0-300
 
-1.0000 Nd+++ + 1.0000 HPO4--  =  NdPO4 +1.0000 H+
-        -llnl_gamma           3.0    
-        log_k           -0.5218
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	NdPO4
+Nd+3 + HPO4-2 = NdPO4 + H+
+        -llnl_gamma 3
+        log_k -0.5218
+	-delta_H 0 # Not possible to calculate enthalpy of reaction NdPO4
 #	Enthalpy of formation:	-0 kcal/mol
- 
-1.0000 SO4-- + 1.0000 Nd+++  =  NdSO4+
-        -llnl_gamma           4.0    
-        log_k           +3.6430
-	-delta_H	20.0832	kJ/mol	# Calculated enthalpy of reaction	NdSO4+
+
+SO4-2 + Nd+3 = NdSO4+
+        -llnl_gamma 4
+        log_k 3.643
+	-delta_H 20.0832 kJ/mol # Calculated enthalpy of reaction NdSO4+
 #	Enthalpy of formation:	-379.1 kcal/mol
-        -analytic 3.0267e+002 8.5362e-002 -8.9211e+003 -1.1902e+002 -1.3929e+002
+        -analytic 3.0267e+2 8.5362e-2 -8.9211e+3 -1.1902e+2 -1.3929e+2
 #       -Range:  0-300
 
-2.0000 HAcetate + 1.0000 Ni++  =  Ni(Acetate)2 +2.0000 H+
-        -llnl_gamma           3.0    
-        log_k           -7.1908
-	-delta_H	-25.8571	kJ/mol	# Calculated enthalpy of reaction	Ni(Acetate)2
+2 HAcetate + Ni+2 = Ni(Acetate)2 + 2 H+
+        -llnl_gamma 3
+        log_k -7.1908
+	-delta_H -25.8571 kJ/mol # Calculated enthalpy of reaction Ni(Acetate)2
 #	Enthalpy of formation:	-251.28 kcal/mol
-        -analytic -2.9660e+001 1.0643e-003 -1.0060e+003 7.9358e+000 5.2562e+005
+        -analytic -2.966e+1 1.0643e-3 -1.006e+3 7.9358e+0 5.2562e+5
 #       -Range:  0-300
 
-3.0000 HAcetate + 1.0000 Ni++  =  Ni(Acetate)3- +3.0000 H+
-        -llnl_gamma           4.0    
-        log_k           -11.3543
-	-delta_H	-53.6807	kJ/mol	# Calculated enthalpy of reaction	Ni(Acetate)3-
+3 HAcetate + Ni+2 = Ni(Acetate)3- + 3 H+
+        -llnl_gamma 4
+        log_k -11.3543
+	-delta_H -53.6807 kJ/mol # Calculated enthalpy of reaction Ni(Acetate)3-
 #	Enthalpy of formation:	-374.03 kcal/mol
-        -analytic 5.0850e+001 -8.2435e-003 -1.3049e+004 -1.5410e+001 1.9704e+006
+        -analytic 5.085e+1 -8.2435e-3 -1.3049e+4 -1.541e+1 1.9704e+6
 #       -Range:  0-300
 
-2.0000 NH3 + 1.0000 Ni++  =  Ni(NH3)2++
-        -llnl_gamma           4.5    
-        log_k           +5.0598
-	-delta_H	-29.7505	kJ/mol	# Calculated enthalpy of reaction	Ni(NH3)2+2
+2 NH3 + Ni+2 = Ni(NH3)2+2
+        -llnl_gamma 4.5
+        log_k 5.0598
+	-delta_H -29.7505 kJ/mol # Calculated enthalpy of reaction Ni(NH3)2+2
 #	Enthalpy of formation:	-246.398 kJ/mol
-        -analytic 1.0002e+002 5.2896e-003 -2.5967e+003 -3.5485e+001 -4.0548e+001
+        -analytic 1.0002e+2 5.2896e-3 -2.5967e+3 -3.5485e+1 -4.0548e+1
 #       -Range:  0-300
 
-6.0000 NH3 + 1.0000 Ni++  =  Ni(NH3)6++
-        -llnl_gamma           4.5    
-        log_k           +8.7344
-	-delta_H	-88.0436	kJ/mol	# Calculated enthalpy of reaction	Ni(NH3)6+2
+6 NH3 + Ni+2 = Ni(NH3)6+2
+        -llnl_gamma 4.5
+        log_k 8.7344
+	-delta_H -88.0436 kJ/mol # Calculated enthalpy of reaction Ni(NH3)6+2
 #	Enthalpy of formation:	-630.039 kJ/mol
-        -analytic 1.9406e+002 -1.3467e-002 -5.2321e+003 -6.6168e+001 -8.1699e+001
+        -analytic 1.9406e+2 -1.3467e-2 -5.2321e+3 -6.6168e+1 -8.1699e+1
 #       -Range:  0-300
 
-2.0000 NO3- + 1.0000 Ni++  =  Ni(NO3)2
-        -llnl_gamma           3.0    
-        log_k           +0.1899
-	-delta_H	-1.54153	kJ/mol	# Calculated enthalpy of reaction	Ni(NO3)2
+2 NO3- + Ni+2 = Ni(NO3)2
+        -llnl_gamma 3
+        log_k 0.1899
+	-delta_H -1.54153 kJ/mol # Calculated enthalpy of reaction Ni(NO3)2
 #	Enthalpy of formation:	-469.137 kJ/mol
-        -analytic -4.2544e+001 -1.0101e-002 1.3496e+003 1.6663e+001 2.2933e+001
+        -analytic -4.2544e+1 -1.0101e-2 1.3496e+3 1.6663e+1 2.2933e+1
 #       -Range:  0-200
 
-2.0000 H2O + 1.0000 Ni++  =  Ni(OH)2 +2.0000 H+
-        -llnl_gamma           3.0    
-        log_k           -19.9902
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Ni(OH)2
+2 H2O + Ni+2 = Ni(OH)2 + 2 H+
+        -llnl_gamma 3
+        log_k -19.9902
+	-delta_H 0 # Not possible to calculate enthalpy of reaction Ni(OH)2
 #	Enthalpy of formation:	-0 kcal/mol
- 
-3.0000 H2O + 1.0000 Ni++  =  Ni(OH)3- +3.0000 H+
-        -llnl_gamma           4.0    
-        log_k           -30.9852
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Ni(OH)3-
+
+3 H2O + Ni+2 = Ni(OH)3- + 3 H+
+        -llnl_gamma 4
+        log_k -30.9852
+	-delta_H 0 # Not possible to calculate enthalpy of reaction Ni(OH)3-
 #	Enthalpy of formation:	-0 kcal/mol
- 
-2.0000 Ni++ + 1.0000 H2O  =  Ni2OH+++ +1.0000 H+
-        -llnl_gamma           5.0    
-        log_k           -10.7
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Ni2OH+3
+
+2 Ni+2 + H2O = Ni2OH+3 + H+
+        -llnl_gamma 5
+        log_k -10.7
+	-delta_H 0 # Not possible to calculate enthalpy of reaction Ni2OH+3
 #	Enthalpy of formation:	-0 kcal/mol
- 
-4.0000 Ni++ + 4.0000 H2O  =  Ni4(OH)4++++ +4.0000 H+
-        -llnl_gamma           5.5    
-        log_k           -27.6803
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Ni4(OH)4+4
+
+4 Ni+2 + 4 H2O = Ni4(OH)4+4 + 4 H+
+        -llnl_gamma 5.5
+        log_k -27.6803
+	-delta_H 0 # Not possible to calculate enthalpy of reaction Ni4(OH)4+4
 #	Enthalpy of formation:	-0 kcal/mol
- 
-1.0000 Ni++ + 1.0000 Br-  =  NiBr+
-        -llnl_gamma           4.0    
-        log_k           -0.37
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	NiBr+
+
+Ni+2 + Br- = NiBr+
+        -llnl_gamma 4
+        log_k -0.37
+	-delta_H 0 # Not possible to calculate enthalpy of reaction NiBr+
 #	Enthalpy of formation:	-0 kcal/mol
- 
-1.0000 Ni++ + 1.0000 HAcetate  =  NiAcetate+ +1.0000 H+
-        -llnl_gamma           4.0    
-        log_k           -3.3278
-	-delta_H	-10.2508	kJ/mol	# Calculated enthalpy of reaction	NiAcetate+
+
+Ni+2 + HAcetate = NiAcetate+ + H+
+        -llnl_gamma 4
+        log_k -3.3278
+	-delta_H -10.2508 kJ/mol # Calculated enthalpy of reaction NiAcetate+
 #	Enthalpy of formation:	-131.45 kcal/mol
-        -analytic -3.3110e+000 1.6895e-003 -1.0556e+003 2.7168e-002 2.6350e+005
+        -analytic -3.311e+0 1.6895e-3 -1.0556e+3 2.7168e-2 2.635e+5
 #       -Range:  0-300
 
-1.0000 Ni++ + 1.0000 Cl-  =  NiCl+
-        -llnl_gamma           4.0    
-        log_k           -0.9962
-	-delta_H	5.99567	kJ/mol	# Calculated enthalpy of reaction	NiCl+
+Ni+2 + Cl- = NiCl+
+        -llnl_gamma 4
+        log_k -0.9962
+	-delta_H 5.99567 kJ/mol # Calculated enthalpy of reaction NiCl+
 #	Enthalpy of formation:	-51.4 kcal/mol
-        -analytic 9.5370e+001 3.8521e-002 -2.1746e+003 -4.0629e+001 -3.3961e+001
+        -analytic 9.537e+1 3.8521e-2 -2.1746e+3 -4.0629e+1 -3.3961e+1
 #       -Range:  0-300
 
-2.0000 HPO4-- + 1.0000 Ni++ + 1.0000 H+  =  NiHP2O7- +1.0000 H2O
-        -llnl_gamma           4.0    
-        log_k           +9.2680
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	NiHP2O7-
+2 HPO4-2 + Ni+2 + H+ = NiHP2O7- + H2O
+        -llnl_gamma 4
+        log_k 9.268
+	-delta_H 0 # Not possible to calculate enthalpy of reaction NiHP2O7-
 #	Enthalpy of formation:	-0 kcal/mol
- 
-1.0000 Ni++ + 1.0000 NO3-  =  NiNO3+
-        -llnl_gamma           4.0    
-        log_k           +0.4000
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	NiNO3+
+
+Ni+2 + NO3- = NiNO3+
+        -llnl_gamma 4
+        log_k 0.4
+	-delta_H 0 # Not possible to calculate enthalpy of reaction NiNO3+
 #	Enthalpy of formation:	-0 kcal/mol
- 
-2.0000 HPO4-- + 1.0000 Ni++  =  NiP2O7-- +1.0000 H2O
-        -llnl_gamma           4.0    
-        log_k           +3.1012
-	-delta_H	9.68819	kJ/mol	# Calculated enthalpy of reaction	NiP2O7-2
+
+2 HPO4-2 + Ni+2 = NiP2O7-2 + H2O
+        -llnl_gamma 4
+        log_k 3.1012
+	-delta_H 9.68819 kJ/mol # Calculated enthalpy of reaction NiP2O7-2
 #	Enthalpy of formation:	-2342.61 kJ/mol
-        -analytic 4.6809e+002 1.0985e-001 -1.4310e+004 -1.8173e+002 -2.2344e+002
+        -analytic 4.6809e+2 1.0985e-1 -1.431e+4 -1.8173e+2 -2.2344e+2
 #       -Range:  0-300
 
-1.0000 SO4-- + 1.0000 Ni++  =  NiSO4
-        -llnl_gamma           3.0    
-        log_k           +2.1257
-	-delta_H	2.36814	kJ/mol	# Calculated enthalpy of reaction	NiSO4
+SO4-2 + Ni+2 = NiSO4
+        -llnl_gamma 3
+        log_k 2.1257
+	-delta_H 2.36814 kJ/mol # Calculated enthalpy of reaction NiSO4
 #	Enthalpy of formation:	-229.734 kcal/mol
-        -analytic 6.1187e+001 2.4211e-002 -1.2180e+003 -2.5130e+001 -2.0705e+001
+        -analytic 6.1187e+1 2.4211e-2 -1.218e+3 -2.513e+1 -2.0705e+1
 #       -Range:  0-200
 
-1.0000 SeO4-- + 1.0000 Ni++  =  NiSeO4
-        -llnl_gamma           3.0    
-        log_k           +2.6700
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	NiSeO4
+SeO4-2 + Ni+2 = NiSeO4
+        -llnl_gamma 3
+        log_k 2.67
+	-delta_H 0 # Not possible to calculate enthalpy of reaction NiSeO4
 #	Enthalpy of formation:	-0 kcal/mol
- 
-5.0000 HCO3- + 1.0000 Np++++  =  Np(CO3)5-6 +5.0000 H+
-        -llnl_gamma           4.0    
-        log_k           -13.344
-	-delta_H	92.7067	kJ/mol	# Calculated enthalpy of reaction	Np(CO3)5-6
+
+5 HCO3- + Np+4 = Np(CO3)5-6 + 5 H+
+        -llnl_gamma 4
+        log_k -13.344
+	-delta_H 92.7067 kJ/mol # Calculated enthalpy of reaction Np(CO3)5-6
 #	Enthalpy of formation:	-935.22 kcal/mol
-        -analytic 6.3005e+002 2.3388e-001 -1.8328e+004 -2.6334e+002 -2.8618e+002
+        -analytic 6.3005e+2 2.3388e-1 -1.8328e+4 -2.6334e+2 -2.8618e+2
 #       -Range:  0-300
 
-2.0000 HPO4-- + 2.0000 H+ + 1.0000 Np+++  =  Np(H2PO4)2+
-        -llnl_gamma           4.0    
-        log_k           +3.7000
-	-delta_H	-1.55258	kJ/mol	# Calculated enthalpy of reaction	Np(H2PO4)2+
+2 HPO4-2 + 2 H+ + Np+3 = Np(H2PO4)2+
+        -llnl_gamma 4
+        log_k 3.7
+	-delta_H -1.55258 kJ/mol # Calculated enthalpy of reaction Np(H2PO4)2+
 #	Enthalpy of formation:	-743.981 kcal/mol
-        -analytic 7.8161e+002 2.8446e-001 -1.2330e+004 -3.3194e+002 -2.1056e+002
+        -analytic 7.8161e+2 2.8446e-1 -1.233e+4 -3.3194e+2 -2.1056e+2
 #       -Range: 25-150
 
-3.0000 HPO4-- + 3.0000 H+ + 1.0000 Np+++  =  Np(H2PO4)3
-        -llnl_gamma           3.0    
-        log_k           +5.6000
-	-delta_H	-21.8575	kJ/mol	# Calculated enthalpy of reaction	Np(H2PO4)3
+3 HPO4-2 + 3 H+ + Np+3 = Np(H2PO4)3
+        -llnl_gamma 3
+        log_k 5.6
+	-delta_H -21.8575 kJ/mol # Calculated enthalpy of reaction Np(H2PO4)3
 #	Enthalpy of formation:	-1057.65 kcal/mol
-        -analytic 1.5150e+003 4.4939e-001 -3.2766e+004 -6.1975e+002 -5.5934e+002
+        -analytic 1.515e+3 4.4939e-1 -3.2766e+4 -6.1975e+2 -5.5934e+2
 #       -Range: 25-150
 
-2.0000 HPO4-- + 1.0000 Np++++  =  Np(HPO4)2
-        -llnl_gamma           3.0    
-        log_k           +23.7000
-	-delta_H	-35.24	kJ/mol	# Calculated enthalpy of reaction	Np(HPO4)2
+2 HPO4-2 + Np+4 = Np(HPO4)2
+        -llnl_gamma 3
+        log_k 23.7
+	-delta_H -35.24 kJ/mol # Calculated enthalpy of reaction Np(HPO4)2
 #	Enthalpy of formation:	-758.94 kcal/mol
-        -analytic 4.7722e+002 2.1099e-001 -4.7296e+003 -2.0229e+002 -8.0831e+001
+        -analytic 4.7722e+2 2.1099e-1 -4.7296e+3 -2.0229e+2 -8.0831e+1
 #       -Range: 25-150
 
-3.0000 HPO4-- + 1.0000 Np++++  =  Np(HPO4)3--
-        -llnl_gamma           4.0    
-        log_k           +33.4000
-	-delta_H	-44.9093	kJ/mol	# Calculated enthalpy of reaction	Np(HPO4)3-2
+3 HPO4-2 + Np+4 = Np(HPO4)3-2
+        -llnl_gamma 4
+        log_k 33.4
+	-delta_H -44.9093 kJ/mol # Calculated enthalpy of reaction Np(HPO4)3-2
 #	Enthalpy of formation:	-1070.07 kcal/mol
-        -analytic -1.5951e+003 -3.6579e-001 5.1343e+004 6.3262e+002 8.7619e+002
+        -analytic -1.5951e+3 -3.6579e-1 5.1343e+4 6.3262e+2 8.7619e+2
 #       -Range: 25-150
 
-4.0000 HPO4-- + 1.0000 Np++++  =  Np(HPO4)4----
-        -llnl_gamma           4.0    
-        log_k           +43.2000
-	-delta_H	-67.0803	kJ/mol	# Calculated enthalpy of reaction	Np(HPO4)4-4
+4 HPO4-2 + Np+4 = Np(HPO4)4-4
+        -llnl_gamma 4
+        log_k 43.2
+	-delta_H -67.0803 kJ/mol # Calculated enthalpy of reaction Np(HPO4)4-4
 #	Enthalpy of formation:	-1384.18 kcal/mol
-        -analytic 5.8359e+003 1.5194e+000 -1.6349e+005 -2.3025e+003 -2.7903e+003
+        -analytic 5.8359e+3 1.5194e+0 -1.6349e+5 -2.3025e+3 -2.7903e+3
 #       -Range: 25-150
 
-5.0000 HPO4-- + 1.0000 Np++++  =  Np(HPO4)5-6
-        -llnl_gamma           4.0    
-        log_k           +52.0000
-	-delta_H	-83.5401	kJ/mol	# Calculated enthalpy of reaction	Np(HPO4)5-6
+5 HPO4-2 + Np+4 = Np(HPO4)5-6
+        -llnl_gamma 4
+        log_k 52
+	-delta_H -83.5401 kJ/mol # Calculated enthalpy of reaction Np(HPO4)5-6
 #	Enthalpy of formation:	-1696.93 kcal/mol
-        -analytic -1.8082e+003 -2.0018e-001 7.5155e+004 6.7400e+002 1.2824e+003
+        -analytic -1.8082e+3 -2.0018e-1 7.5155e+4 6.74e+2 1.2824e+3
 #       -Range: 25-150
 
-2.0000 H2O + 1.0000 Np++++  =  Np(OH)2++ +2.0000 H+
-        -llnl_gamma           4.5    
-        log_k           -2.8
-	-delta_H	77.0669	kJ/mol	# Calculated enthalpy of reaction	Np(OH)2+2
+2 H2O + Np+4 = Np(OH)2+2 + 2 H+
+        -llnl_gamma 4.5
+        log_k -2.8
+	-delta_H 77.0669 kJ/mol # Calculated enthalpy of reaction Np(OH)2+2
 #	Enthalpy of formation:	-251.102 kcal/mol
-        -analytic 2.9299e+003 6.5812e-001 -9.5085e+004 -1.1356e+003 -1.6227e+003
+        -analytic 2.9299e+3 6.5812e-1 -9.5085e+4 -1.1356e+3 -1.6227e+3
 #       -Range: 25-150
 
-3.0000 H2O + 1.0000 Np++++  =  Np(OH)3+ +3.0000 H+
-        -llnl_gamma           4.0    
-        log_k           -5.8
-	-delta_H	99.5392	kJ/mol	# Calculated enthalpy of reaction	Np(OH)3+
+3 H2O + Np+4 = Np(OH)3+ + 3 H+
+        -llnl_gamma 4
+        log_k -5.8
+	-delta_H 99.5392 kJ/mol # Calculated enthalpy of reaction Np(OH)3+
 #	Enthalpy of formation:	-314.048 kcal/mol
-        -analytic -4.7723e+003 -1.1810e+000 1.3545e+005 1.8850e+003 2.3117e+003
+        -analytic -4.7723e+3 -1.181e+0 1.3545e+5 1.885e+3 2.3117e+3
 #       -Range: 25-150
 
-4.0000 H2O + 1.0000 Np++++  =  Np(OH)4 +4.0000 H+
-        -llnl_gamma           3.0    
-        log_k           -9.6
-	-delta_H	109.585	kJ/mol	# Calculated enthalpy of reaction	Np(OH)4
+4 H2O + Np+4 = Np(OH)4 + 4 H+
+        -llnl_gamma 3
+        log_k -9.6
+	-delta_H 109.585 kJ/mol # Calculated enthalpy of reaction Np(OH)4
 #	Enthalpy of formation:	-379.964 kcal/mol
-        -analytic -5.5904e+003 -1.3639e+000 1.6112e+005 2.2013e+003 2.7498e+003
+        -analytic -5.5904e+3 -1.3639e+0 1.6112e+5 2.2013e+3 2.7498e+3
 #       -Range: 25-150
 
-2.0000 SO4-- + 1.0000 Np++++  =  Np(SO4)2
-        -llnl_gamma           3.0    
-        log_k           +9.9000
-	-delta_H	40.005	kJ/mol	# Calculated enthalpy of reaction	Np(SO4)2
+2 SO4-2 + Np+4 = Np(SO4)2
+        -llnl_gamma 3
+        log_k 9.9
+	-delta_H 40.005 kJ/mol # Calculated enthalpy of reaction Np(SO4)2
 #	Enthalpy of formation:	-558.126 kcal/mol
-        -analytic -9.0765e+002 -1.8494e-001 2.7951e+004 3.5521e+002 4.7702e+002
+        -analytic -9.0765e+2 -1.8494e-1 2.7951e+4 3.5521e+2 4.7702e+2
 #       -Range: 25-150
 
-1.0000 Np++++ + 1.0000 Cl-  =  NpCl+++
-        -llnl_gamma           5.0    
-        log_k           +0.2000
-	-delta_H	20.3737	kJ/mol	# Calculated enthalpy of reaction	NpCl+3
+Np+4 + Cl- = NpCl+3
+        -llnl_gamma 5
+        log_k 0.2
+	-delta_H 20.3737 kJ/mol # Calculated enthalpy of reaction NpCl+3
 #	Enthalpy of formation:	-167.951 kcal/mol
-        -analytic 8.3169e+002 2.6267e-001 -2.1618e+004 -3.3838e+002 -3.6898e+002
+        -analytic 8.3169e+2 2.6267e-1 -2.1618e+4 -3.3838e+2 -3.6898e+2
 #       -Range: 25-150
 
-2.0000 Cl- + 1.0000 Np++++  =  NpCl2++
-        -llnl_gamma           4.5    
-        log_k           -0.1
-	-delta_H	94.5853	kJ/mol	# Calculated enthalpy of reaction	NpCl2+2
+2 Cl- + Np+4 = NpCl2+2
+        -llnl_gamma 4.5
+        log_k -0.1
+	-delta_H 94.5853 kJ/mol # Calculated enthalpy of reaction NpCl2+2
 #	Enthalpy of formation:	-190.147 kcal/mol
-        -analytic -1.5751e+003 -3.8759e-001 4.2054e+004 6.2619e+002 7.1777e+002
+        -analytic -1.5751e+3 -3.8759e-1 4.2054e+4 6.2619e+2 7.1777e+2
 #       -Range: 25-150
 
-1.0000 Np++++ + 1.0000 F-  =  NpF+++
-        -llnl_gamma           5.0    
-        log_k           +8.7000
-	-delta_H	-3.43746	kJ/mol	# Calculated enthalpy of reaction	NpF+3
+Np+4 + F- = NpF+3
+        -llnl_gamma 5
+        log_k 8.7
+	-delta_H -3.43746 kJ/mol # Calculated enthalpy of reaction NpF+3
 #	Enthalpy of formation:	-213.859 kcal/mol
-        -analytic 2.7613e+000 1.3498e-003 -1.6411e+003 2.9074e+000 3.4192e+005
+        -analytic 2.7613e+0 1.3498e-3 -1.6411e+3 2.9074e+0 3.4192e+5
 #       -Range: 25-150
 
-2.0000 F- + 1.0000 Np++++  =  NpF2++
-        -llnl_gamma           4.5    
-        log_k           +15.4000
-	-delta_H	6.03094	kJ/mol	# Calculated enthalpy of reaction	NpF2+2
+2 F- + Np+4 = NpF2+2
+        -llnl_gamma 4.5
+        log_k 15.4
+	-delta_H 6.03094 kJ/mol # Calculated enthalpy of reaction NpF2+2
 #	Enthalpy of formation:	-291.746 kcal/mol
-        -analytic -2.6793e+002 -4.2056e-002 9.7952e+003 1.0629e+002 1.6715e+002
+        -analytic -2.6793e+2 -4.2056e-2 9.7952e+3 1.0629e+2 1.6715e+2
 #       -Range: 25-150
 
-1.0000 Np+++ + 1.0000 HPO4-- + 1.0000 H+  =  NpH2PO4++
-        -llnl_gamma           4.5    
-        log_k           +2.4000
-	-delta_H	6.0874	kJ/mol	# Calculated enthalpy of reaction	NpH2PO4+2
+Np+3 + HPO4-2 + H+ = NpH2PO4+2
+        -llnl_gamma 4.5
+        log_k 2.4
+	-delta_H 6.0874 kJ/mol # Calculated enthalpy of reaction NpH2PO4+2
 #	Enthalpy of formation:	-433.34 kcal/mol
-        -analytic 6.0731e+003 1.4733e+000 -1.7919e+005 -2.3880e+003 -3.0582e+003
+        -analytic 6.0731e+3 1.4733e+0 -1.7919e+5 -2.388e+3 -3.0582e+3
 #       -Range: 25-150
 
-1.0000 Np++++ + 1.0000 HPO4--  =  NpHPO4++
-        -llnl_gamma           4.5    
-        log_k           +12.9000
-	-delta_H	7.54554	kJ/mol	# Calculated enthalpy of reaction	NpHPO4+2
+Np+4 + HPO4-2 = NpHPO4+2
+        -llnl_gamma 4.5
+        log_k 12.9
+	-delta_H 7.54554 kJ/mol # Calculated enthalpy of reaction NpHPO4+2
 #	Enthalpy of formation:	-439.899 kcal/mol
-        -analytic -7.2792e+003 -1.7476e+000 2.1770e+005 2.8624e+003 3.7154e+003
+        -analytic -7.2792e+3 -1.7476e+0 2.177e+5 2.8624e+3 3.7154e+3
 #       -Range: 25-150
 
-2.0000 HCO3- + 1.0000 NpO2++  =  NpO2(CO3)2-- +2.0000 H+
-        -llnl_gamma           4.0    
-        log_k           -6.6576
-	-delta_H	57.2588	kJ/mol	# Calculated enthalpy of reaction	NpO2(CO3)2-2
+2 HCO3- + NpO2+2 = NpO2(CO3)2-2 + 2 H+
+        -llnl_gamma 4
+        log_k -6.6576
+	-delta_H 57.2588 kJ/mol # Calculated enthalpy of reaction NpO2(CO3)2-2
 #	Enthalpy of formation:	-521.77 kcal/mol
-        -analytic 2.6597e+002 7.5850e-002 -9.9987e+003 -1.0576e+002 -1.5610e+002
+        -analytic 2.6597e+2 7.585e-2 -9.9987e+3 -1.0576e+2 -1.561e+2
 #       -Range:  0-300
 
-2.0000 HCO3- + 1.0000 NpO2+  =  NpO2(CO3)2--- +2.0000 H+
-        -llnl_gamma           4.0    
-        log_k           -13.6576
-	-delta_H	58.1553	kJ/mol	# Calculated enthalpy of reaction	NpO2(CO3)2-3
+2 HCO3- + NpO2+ = NpO2(CO3)2-3 + 2 H+
+        -llnl_gamma 4
+        log_k -13.6576
+	-delta_H 58.1553 kJ/mol # Calculated enthalpy of reaction NpO2(CO3)2-3
 #	Enthalpy of formation:	-549.642 kcal/mol
-        -analytic 2.6012e+002 7.3174e-002 -1.0250e+004 -1.0556e+002 -1.6002e+002
+        -analytic 2.6012e+2 7.3174e-2 -1.025e+4 -1.0556e+2 -1.6002e+2
 #       -Range:  0-300
 
-3.0000 HCO3- + 1.0000 NpO2+  =  NpO2(CO3)3-5 +3.0000 H+
-        -llnl_gamma           4.0    
-        log_k           -22.4864
-	-delta_H	70.176	kJ/mol	# Calculated enthalpy of reaction	NpO2(CO3)3-5
+3 HCO3- + NpO2+ = NpO2(CO3)3-5 + 3 H+
+        -llnl_gamma 4
+        log_k -22.4864
+	-delta_H 70.176 kJ/mol # Calculated enthalpy of reaction NpO2(CO3)3-5
 #	Enthalpy of formation:	-711.667 kcal/mol
-        -analytic 3.7433e+002 1.2938e-001 -1.2791e+004 -1.5861e+002 -1.9970e+002
+        -analytic 3.7433e+2 1.2938e-1 -1.2791e+4 -1.5861e+2 -1.997e+2
 #       -Range:  0-300
 
-3.0000 HCO3- + 1.0000 NpO2++  =  NpO2(CO3)3---- +3.0000 H+
-        -llnl_gamma           4.0    
-        log_k           -10.5864
-	-delta_H	3.14711	kJ/mol	# Calculated enthalpy of reaction	NpO2(CO3)3-4
+3 HCO3- + NpO2+2 = NpO2(CO3)3-4 + 3 H+
+        -llnl_gamma 4
+        log_k -10.5864
+	-delta_H 3.14711 kJ/mol # Calculated enthalpy of reaction NpO2(CO3)3-4
 #	Enthalpy of formation:	-699.601 kcal/mol
-        -analytic 3.7956e+002 1.1163e-001 -1.0607e+004 -1.5674e+002 -1.6562e+002
+        -analytic 3.7956e+2 1.1163e-1 -1.0607e+4 -1.5674e+2 -1.6562e+2
 #       -Range:  0-300
 
-1.0000 NpO2+ + 1.0000 HCO3-  =  NpO2CO3- +1.0000 H+
-        -llnl_gamma           4.0    
-        log_k           -5.7288
-	-delta_H	69.1634	kJ/mol	# Calculated enthalpy of reaction	NpO2CO3-
+NpO2+ + HCO3- = NpO2CO3- + H+
+        -llnl_gamma 4
+        log_k -5.7288
+	-delta_H 69.1634 kJ/mol # Calculated enthalpy of reaction NpO2CO3-
 #	Enthalpy of formation:	-382.113 kcal/mol
-        -analytic 1.4634e+002 2.6576e-002 -8.2036e+003 -5.3534e+001 -1.2805e+002
+        -analytic 1.4634e+2 2.6576e-2 -8.2036e+3 -5.3534e+1 -1.2805e+2
 #       -Range:  0-300
 
-1.0000 NpO2+ + 1.0000 Cl-  =  NpO2Cl
-        -llnl_gamma           3.0    
-        log_k           -0.4
-	-delta_H	15.4492	kJ/mol	# Calculated enthalpy of reaction	NpO2Cl
+NpO2+ + Cl- = NpO2Cl
+        -llnl_gamma 3
+        log_k -0.4
+	-delta_H 15.4492 kJ/mol # Calculated enthalpy of reaction NpO2Cl
 #	Enthalpy of formation:	-269.986 kcal/mol
-        -analytic 4.5109e+002 9.0437e-002 -1.5453e+004 -1.7241e+002 -2.6371e+002
+        -analytic 4.5109e+2 9.0437e-2 -1.5453e+4 -1.7241e+2 -2.6371e+2
 #       -Range: 25-150
 
-1.0000 NpO2++ + 1.0000 Cl-  =  NpO2Cl+
-        -llnl_gamma           4.0    
-        log_k           -0.2
-	-delta_H	11.6239	kJ/mol	# Calculated enthalpy of reaction	NpO2Cl+
+NpO2+2 + Cl- = NpO2Cl+
+        -llnl_gamma 4
+        log_k -0.2
+	-delta_H 11.6239 kJ/mol # Calculated enthalpy of reaction NpO2Cl+
 #	Enthalpy of formation:	-242.814 kcal/mol
-        -analytic -1.2276e+003 -2.5435e-001 3.8507e+004 4.7447e+002 6.5715e+002
+        -analytic -1.2276e+3 -2.5435e-1 3.8507e+4 4.7447e+2 6.5715e+2
 #       -Range: 25-150
 
-1.0000 NpO2+ + 1.0000 F-  =  NpO2F
-        -llnl_gamma           3.0    
-        log_k           +1.0000
-	-delta_H	34.2521	kJ/mol	# Calculated enthalpy of reaction	NpO2F
+NpO2+ + F- = NpO2F
+        -llnl_gamma 3
+        log_k 1
+	-delta_H 34.2521 kJ/mol # Calculated enthalpy of reaction NpO2F
 #	Enthalpy of formation:	-305.709 kcal/mol
-        -analytic -1.9364e+002 -4.4083e-002 4.5602e+003 7.7791e+001 7.7840e+001
+        -analytic -1.9364e+2 -4.4083e-2 4.5602e+3 7.7791e+1 7.784e+1
 #       -Range: 25-150
 
-1.0000 NpO2++ + 1.0000 F-  =  NpO2F+
-        -llnl_gamma           4.0    
-        log_k           +4.6000
-	-delta_H	0.883568	kJ/mol	# Calculated enthalpy of reaction	NpO2F+
+NpO2+2 + F- = NpO2F+
+        -llnl_gamma 4
+        log_k 4.6
+	-delta_H 0.883568 kJ/mol # Calculated enthalpy of reaction NpO2F+
 #	Enthalpy of formation:	-285.598 kcal/mol
-        -analytic 9.6320e+002 2.4799e-001 -2.7614e+004 -3.7985e+002 -4.7128e+002
+        -analytic 9.632e+2 2.4799e-1 -2.7614e+4 -3.7985e+2 -4.7128e+2
 #       -Range: 25-150
 
-2.0000 F- + 1.0000 NpO2++  =  NpO2F2
-        -llnl_gamma           3.0    
-        log_k           +7.8000
-	-delta_H	2.60319	kJ/mol	# Calculated enthalpy of reaction	NpO2F2
+2 F- + NpO2+2 = NpO2F2
+        -llnl_gamma 3
+        log_k 7.8
+	-delta_H 2.60319 kJ/mol # Calculated enthalpy of reaction NpO2F2
 #	Enthalpy of formation:	-365.337 kcal/mol
-        -analytic 1.9648e+002 6.4083e-002 -4.5601e+003 -7.7790e+001 -7.7840e+001
+        -analytic 1.9648e+2 6.4083e-2 -4.5601e+3 -7.779e+1 -7.784e+1
 #       -Range: 25-150
 
-1.0000 NpO2+ + 1.0000 HPO4-- + 1.0000 H+  =  NpO2H2PO4
-        -llnl_gamma           3.0    
-        log_k           +0.6000
-	-delta_H	18.717	kJ/mol	# Calculated enthalpy of reaction	NpO2H2PO4
+NpO2+ + HPO4-2 + H+ = NpO2H2PO4
+        -llnl_gamma 3
+        log_k 0.6
+	-delta_H 18.717 kJ/mol # Calculated enthalpy of reaction NpO2H2PO4
 #	Enthalpy of formation:	-538.087 kcal/mol
-        -analytic 1.0890e+003 2.7738e-001 -3.0654e+004 -4.3171e+002 -5.2317e+002
+        -analytic 1.089e+3 2.7738e-1 -3.0654e+4 -4.3171e+2 -5.2317e+2
 #       -Range: 25-150
 
-1.0000 NpO2++ + 1.0000 HPO4-- + 1.0000 H+  =  NpO2H2PO4+
-        -llnl_gamma           4.0    
-        log_k           +2.3000
-	-delta_H	9.31014	kJ/mol	# Calculated enthalpy of reaction	NpO2H2PO4+
+NpO2+2 + HPO4-2 + H+ = NpO2H2PO4+
+        -llnl_gamma 4
+        log_k 2.3
+	-delta_H 9.31014 kJ/mol # Calculated enthalpy of reaction NpO2H2PO4+
 #	Enthalpy of formation:	-512.249 kcal/mol
-        -analytic -5.6996e+003 -1.4008e+000 1.6898e+005 2.2441e+003 2.8838e+003
+        -analytic -5.6996e+3 -1.4008e+0 1.6898e+5 2.2441e+3 2.8838e+3
 #       -Range: 25-150
 
-1.0000 NpO2++ + 1.0000 HPO4--  =  NpO2HPO4
-        -llnl_gamma           3.0    
-        log_k           +8.2000
-	-delta_H	-6.47609	kJ/mol	# Calculated enthalpy of reaction	NpO2HPO4
+NpO2+2 + HPO4-2 = NpO2HPO4
+        -llnl_gamma 3
+        log_k 8.2
+	-delta_H -6.47609 kJ/mol # Calculated enthalpy of reaction NpO2HPO4
 #	Enthalpy of formation:	-516.022 kcal/mol
-        -analytic 4.8515e+003 1.2189e+000 -1.4069e+005 -1.9135e+003 -2.4011e+003
+        -analytic 4.8515e+3 1.2189e+0 -1.4069e+5 -1.9135e+3 -2.4011e+3
 #       -Range: 25-150
 
-1.0000 NpO2+ + 1.0000 HPO4--  =  NpO2HPO4-
-        -llnl_gamma           4.0    
-        log_k           +3.5000
-	-delta_H	49.8668	kJ/mol	# Calculated enthalpy of reaction	NpO2HPO4-
+NpO2+ + HPO4-2 = NpO2HPO4-
+        -llnl_gamma 4
+        log_k 3.5
+	-delta_H 49.8668 kJ/mol # Calculated enthalpy of reaction NpO2HPO4-
 #	Enthalpy of formation:	-530.642 kcal/mol
-        -analytic -4.1705e+003 -9.9302e-001 1.2287e+005 1.6399e+003 2.0969e+003
+        -analytic -4.1705e+3 -9.9302e-1 1.2287e+5 1.6399e+3 2.0969e+3
 #       -Range: 25-150
 
-1.0000 NpO2+ + 1.0000 H2O  =  NpO2OH +1.0000 H+
-        -llnl_gamma           3.0    
-        log_k           -8.9
-	-delta_H	43.6285	kJ/mol	# Calculated enthalpy of reaction	NpO2OH
+NpO2+ + H2O = NpO2OH + H+
+        -llnl_gamma 3
+        log_k -8.9
+	-delta_H 43.6285 kJ/mol # Calculated enthalpy of reaction NpO2OH
 #	Enthalpy of formation:	-291.635 kcal/mol
-        -analytic -4.5710e+002 -1.2286e-001 1.0640e+004 1.8151e+002 1.8163e+002
+        -analytic -4.571e+2 -1.2286e-1 1.064e+4 1.8151e+2 1.8163e+2
 #       -Range: 25-150
 
-1.0000 NpO2++ + 1.0000 H2O  =  NpO2OH+ +1.0000 H+
-        -llnl_gamma           4.0    
-        log_k           -5.2
-	-delta_H	43.3805	kJ/mol	# Calculated enthalpy of reaction	NpO2OH+
+NpO2+2 + H2O = NpO2OH+ + H+
+        -llnl_gamma 4
+        log_k -5.2
+	-delta_H 43.3805 kJ/mol # Calculated enthalpy of reaction NpO2OH+
 #	Enthalpy of formation:	-263.608 kcal/mol
-        -analytic 1.7485e+002 4.0017e-002 -7.5154e+003 -6.7399e+001 -1.2823e+002
+        -analytic 1.7485e+2 4.0017e-2 -7.5154e+3 -6.7399e+1 -1.2823e+2
 #       -Range: 25-150
 
-1.0000 SO4-- + 1.0000 NpO2++  =  NpO2SO4
-        -llnl_gamma           3.0    
-        log_k           +3.3000
-	-delta_H	19.8789	kJ/mol	# Calculated enthalpy of reaction	NpO2SO4
+SO4-2 + NpO2+2 = NpO2SO4
+        -llnl_gamma 3
+        log_k 3.3
+	-delta_H 19.8789 kJ/mol # Calculated enthalpy of reaction NpO2SO4
 #	Enthalpy of formation:	-418.308 kcal/mol
-        -analytic -1.5624e+002 7.3296e-003 6.7555e+003 5.4435e+001 1.1527e+002
+        -analytic -1.5624e+2 7.3296e-3 6.7555e+3 5.4435e+1 1.1527e+2
 #       -Range: 25-150
 
-1.0000 SO4-- + 1.0000 NpO2+  =  NpO2SO4-
-        -llnl_gamma           4.0    
-        log_k           +0.4000
-	-delta_H	19.1395	kJ/mol	# Calculated enthalpy of reaction	NpO2SO4-
+SO4-2 + NpO2+ = NpO2SO4-
+        -llnl_gamma 4
+        log_k 0.4
+	-delta_H 19.1395 kJ/mol # Calculated enthalpy of reaction NpO2SO4-
 #	Enthalpy of formation:	-446.571 kcal/mol
-        -analytic -3.1804e+002 -9.3472e-002 7.6002e+003 1.2965e+002 1.2973e+002
+        -analytic -3.1804e+2 -9.3472e-2 7.6002e+3 1.2965e+2 1.2973e+2
 #       -Range: 25-150
 
-1.0000 Np+++ + 1.0000 H2O  =  NpOH++ +1.0000 H+
-        -llnl_gamma           4.5    
-        log_k           -7
-	-delta_H	50.1031	kJ/mol	# Calculated enthalpy of reaction	NpOH+2
+Np+3 + H2O = NpOH+2 + H+
+        -llnl_gamma 4.5
+        log_k -7
+	-delta_H 50.1031 kJ/mol # Calculated enthalpy of reaction NpOH+2
 #	Enthalpy of formation:	-182.322 kcal/mol
-        -analytic 1.4062e+002 3.2671e-002 -6.7555e+003 -5.4435e+001 -1.1526e+002
+        -analytic 1.4062e+2 3.2671e-2 -6.7555e+3 -5.4435e+1 -1.1526e+2
 #       -Range: 25-150
 
-1.0000 Np++++ + 1.0000 H2O  =  NpOH+++ +1.0000 H+
-        -llnl_gamma           5.0    
-        log_k           -1
-	-delta_H	51.0089	kJ/mol	# Calculated enthalpy of reaction	NpOH+3
+Np+4 + H2O = NpOH+3 + H+
+        -llnl_gamma 5
+        log_k -1
+	-delta_H 51.0089 kJ/mol # Calculated enthalpy of reaction NpOH+3
 #	Enthalpy of formation:	-189.013 kcal/mol
-        -analytic -1.8373e+002 -5.2443e-002 2.7025e+003 7.6503e+001 4.6154e+001
+        -analytic -1.8373e+2 -5.2443e-2 2.7025e+3 7.6503e+1 4.6154e+1
 #       -Range: 25-150
 
-1.0000 SO4-- + 1.0000 Np++++  =  NpSO4++
-        -llnl_gamma           4.5    
-        log_k           +5.5000
-	-delta_H	20.7377	kJ/mol	# Calculated enthalpy of reaction	NpSO4+2
+SO4-2 + Np+4 = NpSO4+2
+        -llnl_gamma 4.5
+        log_k 5.5
+	-delta_H 20.7377 kJ/mol # Calculated enthalpy of reaction NpSO4+2
 #	Enthalpy of formation:	-345.331 kcal/mol
-        -analytic 3.9477e+002 1.1981e-001 -1.0978e+004 -1.5687e+002 -1.8736e+002
+        -analytic 3.9477e+2 1.1981e-1 -1.0978e+4 -1.5687e+2 -1.8736e+2
 #       -Range: 25-150
 
-1.0000 H2O  =  OH- +1.0000 H+
-        -llnl_gamma           3.5    
-        log_k           -13.9951
-	-delta_H	55.8146	kJ/mol	# Calculated enthalpy of reaction	OH-
+H2O = OH- + H+
+        -llnl_gamma 3.5
+        log_k -13.9951
+	-delta_H 55.8146 kJ/mol # Calculated enthalpy of reaction OH-
 #	Enthalpy of formation:	-54.977 kcal/mol
-        -analytic -6.7506e+001 -3.0619e-002 -1.9901e+003 2.8004e+001 -3.1033e+001
+        -analytic -6.7506e+1 -3.0619e-2 -1.9901e+3 2.8004e+1 -3.1033e+1
 #       -Range:  0-300
 
-2.0000 HPO4--  =  P2O7---- +1.0000 H2O
-        -llnl_gamma           4.0    
-        log_k           -3.7463
-	-delta_H	27.2256	kJ/mol	# Calculated enthalpy of reaction	P2O7-4
+2 HPO4-2 = P2O7-4 + H2O
+        -llnl_gamma 4
+        log_k -3.7463
+	-delta_H 27.2256 kJ/mol # Calculated enthalpy of reaction P2O7-4
 #	Enthalpy of formation:	-2271.1 kJ/mol
-        -analytic 4.0885e+002 1.3243e-001 -1.1373e+004 -1.6727e+002 -1.7758e+002
+        -analytic 4.0885e+2 1.3243e-1 -1.1373e+4 -1.6727e+2 -1.7758e+2
 #       -Range:  0-300
 
-3.0000 H+ + 1.0000 HPO4--  =  PH4+ +2.0000 O2
-        -llnl_gamma           4.0    
-        log_k           -212.7409
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	PH4+
+3 H+ + HPO4-2 = PH4+ + 2 O2
+        -llnl_gamma 4
+        log_k -212.7409
+	-delta_H 0 # Not possible to calculate enthalpy of reaction PH4+
 #	Enthalpy of formation:	-0 kcal/mol
- 
-1.0000 HPO4-- + 1.0000 H+ + 1.0000 F-  =  PO3F-- +1.0000 H2O
-        -llnl_gamma           4.0    
-        log_k           +7.1993
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	PO3F-2
+
+HPO4-2 + H+ + F- = PO3F-2 + H2O
+        -llnl_gamma 4
+        log_k 7.1993
+	-delta_H 0 # Not possible to calculate enthalpy of reaction PO3F-2
 #	Enthalpy of formation:	-0 kcal/mol
- 
-1.0000 HPO4--  =  PO4--- +1.0000 H+
-        -llnl_gamma           4.0    
-        log_k           -12.3218
-	-delta_H	14.7068	kJ/mol	# Calculated enthalpy of reaction	PO4-3
+
+HPO4-2 = PO4-3 + H+
+        -llnl_gamma 4
+        log_k -12.3218
+	-delta_H 14.7068 kJ/mol # Calculated enthalpy of reaction PO4-3
 #	Enthalpy of formation:	-305.3 kcal/mol
-        -analytic -7.6170e+001 -3.3574e-002 1.3405e+002 2.9658e+001 2.1140e+000
+        -analytic -7.617e+1 -3.3574e-2 1.3405e+2 2.9658e+1 2.114e+0
 #       -Range:  0-300
 
-2.0000 BrO3- + 1.0000 Pb++  =  Pb(BrO3)2
-        -llnl_gamma           3.0    
-        log_k           +5.1939
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Pb(BrO3)2
+2 BrO3- + Pb+2 = Pb(BrO3)2
+        -llnl_gamma 3
+        log_k 5.1939
+	-delta_H 0 # Not possible to calculate enthalpy of reaction Pb(BrO3)2
 #	Enthalpy of formation:	-0 kcal/mol
- 
-2.0000 HAcetate + 1.0000 Pb++  =  Pb(Acetate)2 +2.0000 H+
-        -llnl_gamma           3.0    
-        log_k           -6.1133
-	-delta_H	10.5437	kJ/mol	# Calculated enthalpy of reaction	Pb(Acetate)2
+
+2 HAcetate + Pb+2 = Pb(Acetate)2 + 2 H+
+        -llnl_gamma 3
+        log_k -6.1133
+	-delta_H 10.5437 kJ/mol # Calculated enthalpy of reaction Pb(Acetate)2
 #	Enthalpy of formation:	-229.46 kcal/mol
-        -analytic -1.7315e+001 -1.0618e-003 -3.6365e+003 6.9263e+000 5.8659e+005
+        -analytic -1.7315e+1 -1.0618e-3 -3.6365e+3 6.9263e+0 5.8659e+5
 #       -Range:  0-300
 
-3.0000 HAcetate + 1.0000 Pb++  =  Pb(Acetate)3- +3.0000 H+
-        -llnl_gamma           4.0    
-        log_k           -8.972
-	-delta_H	-2.84512	kJ/mol	# Calculated enthalpy of reaction	Pb(Acetate)3-
+3 HAcetate + Pb+2 = Pb(Acetate)3- + 3 H+
+        -llnl_gamma 4
+        log_k -8.972
+	-delta_H -2.84512 kJ/mol # Calculated enthalpy of reaction Pb(Acetate)3-
 #	Enthalpy of formation:	-348.76 kcal/mol
-        -analytic 1.2417e+001 -3.1481e-003 -9.4152e+003 -1.6846e+000 1.3623e+006
+        -analytic 1.2417e+1 -3.1481e-3 -9.4152e+3 -1.6846e+0 1.3623e+6
 #       -Range:  0-300
 
-2.0000 HCO3- + 1.0000 Pb++  =  Pb(CO3)2-- +2.0000 H+
-        -llnl_gamma           4.0    
-        log_k           -11.2576
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Pb(CO3)2-2
+2 HCO3- + Pb+2 = Pb(CO3)2-2 + 2 H+
+        -llnl_gamma 4
+        log_k -11.2576
+	-delta_H 0 # Not possible to calculate enthalpy of reaction Pb(CO3)2-2
 #	Enthalpy of formation:	-0 kcal/mol
- 
-2.0000 ClO3- + 1.0000 Pb++  =  Pb(ClO3)2
-        -llnl_gamma           3.0    
-        log_k           -0.5133
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Pb(ClO3)2
+
+2 ClO3- + Pb+2 = Pb(ClO3)2
+        -llnl_gamma 3
+        log_k -0.5133
+	-delta_H 0 # Not possible to calculate enthalpy of reaction Pb(ClO3)2
 #	Enthalpy of formation:	-0 kcal/mol
- 
-2.0000 H2O + 1.0000 Pb++  =  Pb(OH)2 +2.0000 H+
-        -llnl_gamma           3.0    
-        log_k           -17.0902
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Pb(OH)2
+
+2 H2O + Pb+2 = Pb(OH)2 + 2 H+
+        -llnl_gamma 3
+        log_k -17.0902
+	-delta_H 0 # Not possible to calculate enthalpy of reaction Pb(OH)2
 #	Enthalpy of formation:	-0 kcal/mol
- 
-3.0000 H2O + 1.0000 Pb++  =  Pb(OH)3- +3.0000 H+
-        -llnl_gamma           4.0    
-        log_k           -28.0852
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Pb(OH)3-
+
+3 H2O + Pb+2 = Pb(OH)3- + 3 H+
+        -llnl_gamma 4
+        log_k -28.0852
+	-delta_H 0 # Not possible to calculate enthalpy of reaction Pb(OH)3-
 #	Enthalpy of formation:	-0 kcal/mol
- 
-2.0000 Thiocyanate- + 1.0000 Pb++  =  Pb(Thiocyanate)2
-        -llnl_gamma           3.0    
-        log_k           +1.2455
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Pb(Thiocyanate)2
+
+2 Thiocyanate- + Pb+2 = Pb(Thiocyanate)2
+        -llnl_gamma 3
+        log_k 1.2455
+	-delta_H 0 # Not possible to calculate enthalpy of reaction Pb(Thiocyanate)2
 #	Enthalpy of formation:	-0 kcal/mol
- 
-2.0000 Pb++ + 1.0000 H2O  =  Pb2OH+++ +1.0000 H+
-        -llnl_gamma           5.0    
-        log_k           -6.3951
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Pb2OH+3
+
+2 Pb+2 + H2O = Pb2OH+3 + H+
+        -llnl_gamma 5
+        log_k -6.3951
+	-delta_H 0 # Not possible to calculate enthalpy of reaction Pb2OH+3
 #	Enthalpy of formation:	-0 kcal/mol
- 
-4.0000 H2O + 3.0000 Pb++  =  Pb3(OH)4++ +4.0000 H+
-        -llnl_gamma           4.5    
-        log_k           -23.8803
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Pb3(OH)4+2
+
+4 H2O + 3 Pb+2 = Pb3(OH)4+2 + 4 H+
+        -llnl_gamma 4.5
+        log_k -23.8803
+	-delta_H 0 # Not possible to calculate enthalpy of reaction Pb3(OH)4+2
 #	Enthalpy of formation:	-0 kcal/mol
- 
-4.0000 Pb++ + 4.0000 H2O  =  Pb4(OH)4++++ +4.0000 H+
-        -llnl_gamma           5.5    
-        log_k           -20.8803
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Pb4(OH)4+4
+
+4 Pb+2 + 4 H2O = Pb4(OH)4+4 + 4 H+
+        -llnl_gamma 5.5
+        log_k -20.8803
+	-delta_H 0 # Not possible to calculate enthalpy of reaction Pb4(OH)4+4
 #	Enthalpy of formation:	-0 kcal/mol
- 
-8.0000 H2O + 6.0000 Pb++  =  Pb6(OH)8++++ +8.0000 H+
-        -llnl_gamma           5.5    
-        log_k           -43.5606
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Pb6(OH)8+4
+
+8 H2O + 6 Pb+2 = Pb6(OH)8+4 + 8 H+
+        -llnl_gamma 5.5
+        log_k -43.5606
+	-delta_H 0 # Not possible to calculate enthalpy of reaction Pb6(OH)8+4
 #	Enthalpy of formation:	-0 kcal/mol
- 
-1.0000 Pb++ + 1.0000 Br-  =  PbBr+
-        -llnl_gamma           4.0    
-        log_k           +1.1831
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	PbBr+
+
+Pb+2 + Br- = PbBr+
+        -llnl_gamma 4
+        log_k 1.1831
+	-delta_H 0 # Not possible to calculate enthalpy of reaction PbBr+
 #	Enthalpy of formation:	-0 kcal/mol
- 
-2.0000 Br- + 1.0000 Pb++  =  PbBr2
-        -llnl_gamma           3.0    
-        log_k           +1.5062
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	PbBr2
+
+2 Br- + Pb+2 = PbBr2
+        -llnl_gamma 3
+        log_k 1.5062
+	-delta_H 0 # Not possible to calculate enthalpy of reaction PbBr2
 #	Enthalpy of formation:	-0 kcal/mol
- 
-3.0000 Br- + 1.0000 Pb++  =  PbBr3-
-        -llnl_gamma           4.0    
-        log_k           +1.2336
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	PbBr3-
+
+3 Br- + Pb+2 = PbBr3-
+        -llnl_gamma 4
+        log_k 1.2336
+	-delta_H 0 # Not possible to calculate enthalpy of reaction PbBr3-
 #	Enthalpy of formation:	-0 kcal/mol
- 
-1.0000 Pb++ + 1.0000 BrO3-  =  PbBrO3+
-        -llnl_gamma           4.0    
-        log_k           +1.9373
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	PbBrO3+
+
+Pb+2 + BrO3- = PbBrO3+
+        -llnl_gamma 4
+        log_k 1.9373
+	-delta_H 0 # Not possible to calculate enthalpy of reaction PbBrO3+
 #	Enthalpy of formation:	-0 kcal/mol
- 
-1.0000 Pb++ + 1.0000 HAcetate  =  PbAcetate+ +1.0000 H+
-        -llnl_gamma           4.0    
-        log_k           -2.3603
-	-delta_H	-2.33147e-15	kJ/mol	# Calculated enthalpy of reaction	PbAcetate+
+
+Pb+2 + HAcetate = PbAcetate+ + H+
+        -llnl_gamma 4
+        log_k -2.3603
+	-delta_H -2.33147e-15 kJ/mol # Calculated enthalpy of reaction PbAcetate+
 #	Enthalpy of formation:	-115.88 kcal/mol
-        -analytic -2.6822e+001 1.0992e-003 7.3688e+002 8.4407e+000 7.0266e+004
+        -analytic -2.6822e+1 1.0992e-3 7.3688e+2 8.4407e+0 7.0266e+4
 #       -Range:  0-300
 
-1.0000 Pb++ + 1.0000 HCO3-  =  PbCO3 +1.0000 H+
-        -llnl_gamma           3.0    
-        log_k           -3.7488
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	PbCO3
+Pb+2 + HCO3- = PbCO3 + H+
+        -llnl_gamma 3
+        log_k -3.7488
+	-delta_H 0 # Not possible to calculate enthalpy of reaction PbCO3
 #	Enthalpy of formation:	-0 kcal/mol
- 
-1.0000 Pb++ + 1.0000 Cl-  =  PbCl+
-        -llnl_gamma           4.0    
-        log_k           +1.4374
-	-delta_H	4.53127	kJ/mol	# Calculated enthalpy of reaction	PbCl+
+
+Pb+2 + Cl- = PbCl+
+        -llnl_gamma 4
+        log_k 1.4374
+	-delta_H 4.53127 kJ/mol # Calculated enthalpy of reaction PbCl+
 #	Enthalpy of formation:	-38.63 kcal/mol
-        -analytic 1.1948e+002 4.3527e-002 -2.7666e+003 -4.9190e+001 -4.3206e+001
+        -analytic 1.1948e+2 4.3527e-2 -2.7666e+3 -4.919e+1 -4.3206e+1
 #       -Range:  0-300
 
-2.0000 Cl- + 1.0000 Pb++  =  PbCl2
-        -llnl_gamma           3.0    
-        log_k           +2.0026
-	-delta_H	8.14206	kJ/mol	# Calculated enthalpy of reaction	PbCl2
+2 Cl- + Pb+2 = PbCl2
+        -llnl_gamma 3
+        log_k 2.0026
+	-delta_H 8.14206 kJ/mol # Calculated enthalpy of reaction PbCl2
 #	Enthalpy of formation:	-77.7 kcal/mol
-        -analytic 2.2537e+002 7.7574e-002 -5.5112e+003 -9.2131e+001 -8.6064e+001
+        -analytic 2.2537e+2 7.7574e-2 -5.5112e+3 -9.2131e+1 -8.6064e+1
 #       -Range:  0-300
 
-3.0000 Cl- + 1.0000 Pb++  =  PbCl3-
-        -llnl_gamma           4.0    
-        log_k           +1.6881
-	-delta_H	7.86174	kJ/mol	# Calculated enthalpy of reaction	PbCl3-
+3 Cl- + Pb+2 = PbCl3-
+        -llnl_gamma 4
+        log_k 1.6881
+	-delta_H 7.86174 kJ/mol # Calculated enthalpy of reaction PbCl3-
 #	Enthalpy of formation:	-117.7 kcal/mol
-        -analytic 2.5254e+002 8.9159e-002 -6.0116e+003 -1.0395e+002 -9.3880e+001
+        -analytic 2.5254e+2 8.9159e-2 -6.0116e+3 -1.0395e+2 -9.388e+1
 #       -Range:  0-300
 
-4.0000 Cl- + 1.0000 Pb++  =  PbCl4--
-        -llnl_gamma           4.0    
-        log_k           +1.4909
-	-delta_H	-7.18811	kJ/mol	# Calculated enthalpy of reaction	PbCl4-2
+4 Cl- + Pb+2 = PbCl4-2
+        -llnl_gamma 4
+        log_k 1.4909
+	-delta_H -7.18811 kJ/mol # Calculated enthalpy of reaction PbCl4-2
 #	Enthalpy of formation:	-161.23 kcal/mol
-        -analytic 1.4048e+002 7.6332e-002 -1.1507e+003 -6.3786e+001 -1.7997e+001
+        -analytic 1.4048e+2 7.6332e-2 -1.1507e+3 -6.3786e+1 -1.7997e+1
 #       -Range:  0-300
 
-1.0000 Pb++ + 1.0000 ClO3-  =  PbClO3+
-        -llnl_gamma           4.0    
-        log_k           -0.2208
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	PbClO3+
+Pb+2 + ClO3- = PbClO3+
+        -llnl_gamma 4
+        log_k -0.2208
+	-delta_H 0 # Not possible to calculate enthalpy of reaction PbClO3+
 #	Enthalpy of formation:	-0 kcal/mol
- 
-1.0000 Pb++ + 1.0000 F-  =  PbF+
-        -llnl_gamma           4.0    
-        log_k           +0.8284
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	PbF+
+
+Pb+2 + F- = PbF+
+        -llnl_gamma 4
+        log_k 0.8284
+	-delta_H 0 # Not possible to calculate enthalpy of reaction PbF+
 #	Enthalpy of formation:	-0 kcal/mol
- 
-2.0000 F- + 1.0000 Pb++  =  PbF2
-        -llnl_gamma           3.0    
-        log_k           +1.6132
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	PbF2
+
+2 F- + Pb+2 = PbF2
+        -llnl_gamma 3
+        log_k 1.6132
+	-delta_H 0 # Not possible to calculate enthalpy of reaction PbF2
 #	Enthalpy of formation:	-0 kcal/mol
- 
-1.0000 Pb++ + 1.0000 HPO4-- + 1.0000 H+  =  PbH2PO4+
-        -llnl_gamma           4.0    
-        log_k           +1.5000
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	PbH2PO4+
+
+Pb+2 + HPO4-2 + H+ = PbH2PO4+
+        -llnl_gamma 4
+        log_k 1.5
+	-delta_H 0 # Not possible to calculate enthalpy of reaction PbH2PO4+
 #	Enthalpy of formation:	-0 kcal/mol
- 
-1.0000 Pb++ + 1.0000 HPO4--  =  PbHPO4
-        -llnl_gamma           3.0    
-        log_k           +3.1000
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	PbHPO4
+
+Pb+2 + HPO4-2 = PbHPO4
+        -llnl_gamma 3
+        log_k 3.1
+	-delta_H 0 # Not possible to calculate enthalpy of reaction PbHPO4
 #	Enthalpy of formation:	-0 kcal/mol
- 
-1.0000 Pb++ + 1.0000 I-  =  PbI+
-        -llnl_gamma           4.0    
-        log_k           +1.9597
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	PbI+
+
+Pb+2 + I- = PbI+
+        -llnl_gamma 4
+        log_k 1.9597
+	-delta_H 0 # Not possible to calculate enthalpy of reaction PbI+
 #	Enthalpy of formation:	-0 kcal/mol
- 
-2.0000 I- + 1.0000 Pb++  =  PbI2
-        -llnl_gamma           3.0    
-        log_k           +2.7615
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	PbI2
+
+2 I- + Pb+2 = PbI2
+        -llnl_gamma 3
+        log_k 2.7615
+	-delta_H 0 # Not possible to calculate enthalpy of reaction PbI2
 #	Enthalpy of formation:	-0 kcal/mol
- 
-3.0000 I- + 1.0000 Pb++  =  PbI3-
-        -llnl_gamma           4.0    
-        log_k           +3.3355
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	PbI3-
+
+3 I- + Pb+2 = PbI3-
+        -llnl_gamma 4
+        log_k 3.3355
+	-delta_H 0 # Not possible to calculate enthalpy of reaction PbI3-
 #	Enthalpy of formation:	-0 kcal/mol
- 
-4.0000 I- + 1.0000 Pb++  =  PbI4--
-        -llnl_gamma           4.0    
-        log_k           +4.0672
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	PbI4-2
+
+4 I- + Pb+2 = PbI4-2
+        -llnl_gamma 4
+        log_k 4.0672
+	-delta_H 0 # Not possible to calculate enthalpy of reaction PbI4-2
 #	Enthalpy of formation:	-0 kcal/mol
- 
-1.0000 Pb++ + 1.0000 NO3-  =  PbNO3+
-        -llnl_gamma           4.0    
-        log_k           +1.2271
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	PbNO3+
+
+Pb+2 + NO3- = PbNO3+
+        -llnl_gamma 4
+        log_k 1.2271
+	-delta_H 0 # Not possible to calculate enthalpy of reaction PbNO3+
 #	Enthalpy of formation:	-0 kcal/mol
- 
-1.0000 Pb++ + 1.0000 H2O  =  PbOH+ +1.0000 H+
-        -llnl_gamma           4.0    
-        log_k           -7.6951
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	PbOH+
+
+Pb+2 + H2O = PbOH+ + H+
+        -llnl_gamma 4
+        log_k -7.6951
+	-delta_H 0 # Not possible to calculate enthalpy of reaction PbOH+
 #	Enthalpy of formation:	-0 kcal/mol
- 
-2.0000 HPO4-- + 1.0000 Pb++  =  PbP2O7-- +1.0000 H2O
-        -llnl_gamma           4.0    
-        log_k           +7.4136
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	PbP2O7-2
+
+2 HPO4-2 + Pb+2 = PbP2O7-2 + H2O
+        -llnl_gamma 4
+        log_k 7.4136
+	-delta_H 0 # Not possible to calculate enthalpy of reaction PbP2O7-2
 #	Enthalpy of formation:	-0 kcal/mol
- 
-1.0000 Thiocyanate- + 1.0000 Pb++  =  PbThiocyanate+
-        -llnl_gamma           4.0    
-        log_k           +0.9827
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	PbThiocyanate+
+
+Thiocyanate- + Pb+2 = PbThiocyanate+
+        -llnl_gamma 4
+        log_k 0.9827
+	-delta_H 0 # Not possible to calculate enthalpy of reaction PbThiocyanate+
 #	Enthalpy of formation:	-0 kcal/mol
- 
-1.0000 Pd++ + 1.0000 Cl-  =  PdCl+
-        -llnl_gamma           4.0    
-        log_k           +6.0993
-	-delta_H	-31.995	kJ/mol	# Calculated enthalpy of reaction	PdCl+
+
+Pd+2 + Cl- = PdCl+
+        -llnl_gamma 4
+        log_k 6.0993
+	-delta_H -31.995 kJ/mol # Calculated enthalpy of reaction PdCl+
 #	Enthalpy of formation:	-5.5 kcal/mol
-        -analytic 7.2852e+001 3.6886e-002 7.3102e+002 -3.2402e+001 1.1385e+001
+        -analytic 7.2852e+1 3.6886e-2 7.3102e+2 -3.2402e+1 1.1385e+1
 #       -Range:  0-300
 
-2.0000 Cl- + 1.0000 Pd++  =  PdCl2
-        -llnl_gamma           3.0    
-        log_k           +10.7327
-	-delta_H	-66.1658	kJ/mol	# Calculated enthalpy of reaction	PdCl2
+2 Cl- + Pd+2 = PdCl2
+        -llnl_gamma 3
+        log_k 10.7327
+	-delta_H -66.1658 kJ/mol # Calculated enthalpy of reaction PdCl2
 #	Enthalpy of formation:	-53.6 kcal/mol
-        -analytic 1.6849e+002 7.9321e-002 8.2874e+002 -7.4416e+001 1.2882e+001
+        -analytic 1.6849e+2 7.9321e-2 8.2874e+2 -7.4416e+1 1.2882e+1
 #       -Range:  0-300
 
-3.0000 Cl- + 1.0000 Pd++  =  PdCl3-
-        -llnl_gamma           4.0    
-        log_k           +13.0937
-	-delta_H	-101.592	kJ/mol	# Calculated enthalpy of reaction	PdCl3-
+3 Cl- + Pd+2 = PdCl3-
+        -llnl_gamma 4
+        log_k 13.0937
+	-delta_H -101.592 kJ/mol # Calculated enthalpy of reaction PdCl3-
 #	Enthalpy of formation:	-102 kcal/mol
-        -analytic 4.5978e+001 6.2999e-002 6.9333e+003 -3.0257e+001 1.0817e+002
+        -analytic 4.5978e+1 6.2999e-2 6.9333e+3 -3.0257e+1 1.0817e+2
 #       -Range:  0-300
 
-4.0000 Cl- + 1.0000 Pd++  =  PdCl4--
-        -llnl_gamma           4.0    
-        log_k           +15.1615
-	-delta_H	-152.08	kJ/mol	# Calculated enthalpy of reaction	PdCl4-2
+4 Cl- + Pd+2 = PdCl4-2
+        -llnl_gamma 4
+        log_k 15.1615
+	-delta_H -152.08 kJ/mol # Calculated enthalpy of reaction PdCl4-2
 #	Enthalpy of formation:	-154 kcal/mol
-        -analytic -3.2209e+001 5.3432e-002 1.2180e+004 -3.7814e+000 1.9006e+002
+        -analytic -3.2209e+1 5.3432e-2 1.218e+4 -3.7814e+0 1.9006e+2
 #       -Range:  0-300
 
-1.0000 Pd++ + 1.0000 H2O  =  PdO +2.0000 H+
-        -llnl_gamma           3.0    
-        log_k           -2.19
-	-delta_H	6.43081	kJ/mol	# Calculated enthalpy of reaction	PdO
+Pd+2 + H2O = PdO + 2 H+
+        -llnl_gamma 3
+        log_k -2.19
+	-delta_H 6.43081 kJ/mol # Calculated enthalpy of reaction PdO
 #	Enthalpy of formation:	-24.7 kcal/mol
-        -analytic 1.3587e+002 2.9292e-002 -4.6645e+003 -5.2997e+001 -7.2825e+001
+        -analytic 1.3587e+2 2.9292e-2 -4.6645e+3 -5.2997e+1 -7.2825e+1
 #       -Range:  0-300
 
-1.0000 Pd++ + 1.0000 H2O  =  PdOH+ +1.0000 H+
-        -llnl_gamma           4.0    
-        log_k           -1.0905
-	-delta_H	-3.19239	kJ/mol	# Calculated enthalpy of reaction	PdOH+
+Pd+2 + H2O = PdOH+ + H+
+        -llnl_gamma 4
+        log_k -1.0905
+	-delta_H -3.19239 kJ/mol # Calculated enthalpy of reaction PdOH+
 #	Enthalpy of formation:	-27 kcal/mol
-        -analytic 1.4291e+001 5.8382e-003 -1.9881e+002 -6.6475e+000 -3.1065e+000
+        -analytic 1.4291e+1 5.8382e-3 -1.9881e+2 -6.6475e+0 -3.1065e+0
 #       -Range:  0-300
 
-2.0000 HCO3- + 1.0000 Pm+++  =  Pm(CO3)2- +2.0000 H+
-        -llnl_gamma           4.0    
-        log_k           -7.9576
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Pm(CO3)2-
+2 HCO3- + Pm+3 = Pm(CO3)2- + 2 H+
+        -llnl_gamma 4
+        log_k -7.9576
+	-delta_H 0 # Not possible to calculate enthalpy of reaction Pm(CO3)2-
 #	Enthalpy of formation:	-0 kcal/mol
- 
-2.0000 HPO4-- + 1.0000 Pm+++  =  Pm(HPO4)2-
-        -llnl_gamma           4.0    
-        log_k           +9.2000
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Pm(HPO4)2-
+
+2 HPO4-2 + Pm+3 = Pm(HPO4)2-
+        -llnl_gamma 4
+        log_k 9.2
+	-delta_H 0 # Not possible to calculate enthalpy of reaction Pm(HPO4)2-
 #	Enthalpy of formation:	-0 kcal/mol
- 
-2.0000 H2O + 1.0000 Pm+++  =  Pm(OH)2+ +2.0000 H+
-        -llnl_gamma           4.0    
-        log_k           -16.7902
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Pm(OH)2+
+
+2 H2O + Pm+3 = Pm(OH)2+ + 2 H+
+        -llnl_gamma 4
+        log_k -16.7902
+	-delta_H 0 # Not possible to calculate enthalpy of reaction Pm(OH)2+
 #	Enthalpy of formation:	-0 kcal/mol
- 
-3.0000 H2O + 1.0000 Pm+++  =  Pm(OH)3 +3.0000 H+
-        -llnl_gamma           3.0    
-        log_k           -26.1852
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Pm(OH)3
+
+3 H2O + Pm+3 = Pm(OH)3 + 3 H+
+        -llnl_gamma 3
+        log_k -26.1852
+	-delta_H 0 # Not possible to calculate enthalpy of reaction Pm(OH)3
 #	Enthalpy of formation:	-0 kcal/mol
- 
-2.0000 HPO4-- + 1.0000 Pm+++  =  Pm(PO4)2--- +2.0000 H+
-        -llnl_gamma           4.0    
-        log_k           -4.6837
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Pm(PO4)2-3
+
+2 HPO4-2 + Pm+3 = Pm(PO4)2-3 + 2 H+
+        -llnl_gamma 4
+        log_k -4.6837
+	-delta_H 0 # Not possible to calculate enthalpy of reaction Pm(PO4)2-3
 #	Enthalpy of formation:	-0 kcal/mol
- 
-2.0000 SO4-- + 1.0000 Pm+++  =  Pm(SO4)2-
-        -llnl_gamma           4.0    
-        log_k           +5.2000
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Pm(SO4)2-
+
+2 SO4-2 + Pm+3 = Pm(SO4)2-
+        -llnl_gamma 4
+        log_k 5.2
+	-delta_H 0 # Not possible to calculate enthalpy of reaction Pm(SO4)2-
 #	Enthalpy of formation:	-0 kcal/mol
- 
-1.0000 Pm+++ + 1.0000 HCO3-  =  PmCO3+ +1.0000 H+
-        -llnl_gamma           4.0    
-        log_k           -2.6288
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	PmCO3+
+
+Pm+3 + HCO3- = PmCO3+ + H+
+        -llnl_gamma 4
+        log_k -2.6288
+	-delta_H 0 # Not possible to calculate enthalpy of reaction PmCO3+
 #	Enthalpy of formation:	-0 kcal/mol
- 
-1.0000 Pm+++ + 1.0000 Cl-  =  PmCl++
-        -llnl_gamma           4.5    
-        log_k           +0.3400
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	PmCl+2
+
+Pm+3 + Cl- = PmCl+2
+        -llnl_gamma 4.5
+        log_k 0.34
+	-delta_H 0 # Not possible to calculate enthalpy of reaction PmCl+2
 #	Enthalpy of formation:	-0 kcal/mol
- 
-1.0000 Pm+++ + 1.0000 F-  =  PmF++
-        -llnl_gamma           4.5    
-        log_k           +3.8000
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	PmF+2
+
+Pm+3 + F- = PmF+2
+        -llnl_gamma 4.5
+        log_k 3.8
+	-delta_H 0 # Not possible to calculate enthalpy of reaction PmF+2
 #	Enthalpy of formation:	-0 kcal/mol
- 
-1.0000 Pm+++ + 1.0000 HPO4-- + 1.0000 H+  =  PmH2PO4++
-        -llnl_gamma           4.5    
-        log_k           +9.6054
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	PmH2PO4+2
+
+Pm+3 + HPO4-2 + H+ = PmH2PO4+2
+        -llnl_gamma 4.5
+        log_k 9.6054
+	-delta_H 0 # Not possible to calculate enthalpy of reaction PmH2PO4+2
 #	Enthalpy of formation:	-0 kcal/mol
- 
-1.0000 Pm+++ + 1.0000 HCO3-  =  PmHCO3++
-        -llnl_gamma           4.5    
-        log_k           +2.1000
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	PmHCO3+2
+
+Pm+3 + HCO3- = PmHCO3+2
+        -llnl_gamma 4.5
+        log_k 2.1
+	-delta_H 0 # Not possible to calculate enthalpy of reaction PmHCO3+2
 #	Enthalpy of formation:	-0 kcal/mol
- 
-1.0000 Pm+++ + 1.0000 HPO4--  =  PmHPO4+
-        -llnl_gamma           4.0    
-        log_k           +5.5000
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	PmHPO4+
+
+Pm+3 + HPO4-2 = PmHPO4+
+        -llnl_gamma 4
+        log_k 5.5
+	-delta_H 0 # Not possible to calculate enthalpy of reaction PmHPO4+
 #	Enthalpy of formation:	-0 kcal/mol
- 
-1.0000 Pm+++ + 1.0000 NO3-  =  PmNO3++
-        -llnl_gamma           4.5    
-        log_k           +1.1000
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	PmNO3+2
+
+Pm+3 + NO3- = PmNO3+2
+        -llnl_gamma 4.5
+        log_k 1.1
+	-delta_H 0 # Not possible to calculate enthalpy of reaction PmNO3+2
 #	Enthalpy of formation:	-0 kcal/mol
- 
-1.0000 Pm+++ + 1.0000 H2O  =  PmOH++ +1.0000 H+
-        -llnl_gamma           4.5    
-        log_k           -7.9951
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	PmOH+2
+
+Pm+3 + H2O = PmOH+2 + H+
+        -llnl_gamma 4.5
+        log_k -7.9951
+	-delta_H 0 # Not possible to calculate enthalpy of reaction PmOH+2
 #	Enthalpy of formation:	-0 kcal/mol
- 
-1.0000 Pm+++ + 1.0000 HPO4--  =  PmPO4 +1.0000 H+
-        -llnl_gamma           3.0    
-        log_k           -0.3718
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	PmPO4
+
+Pm+3 + HPO4-2 = PmPO4 + H+
+        -llnl_gamma 3
+        log_k -0.3718
+	-delta_H 0 # Not possible to calculate enthalpy of reaction PmPO4
 #	Enthalpy of formation:	-0 kcal/mol
- 
-1.0000 SO4-- + 1.0000 Pm+++  =  PmSO4+
-        -llnl_gamma           4.0    
-        log_k           +3.5000
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	PmSO4+
+
+SO4-2 + Pm+3 = PmSO4+
+        -llnl_gamma 4
+        log_k 3.5
+	-delta_H 0 # Not possible to calculate enthalpy of reaction PmSO4+
 #	Enthalpy of formation:	-0 kcal/mol
- 
-2.0000 HAcetate + 1.0000 Pr+++  =  Pr(Acetate)2+ +2.0000 H+
-        -llnl_gamma           4.0    
-        log_k           -4.8525
-	-delta_H	-23.8906	kJ/mol	# Calculated enthalpy of reaction	Pr(Acetate)2+
+
+2 HAcetate + Pr+3 = Pr(Acetate)2+ + 2 H+
+        -llnl_gamma 4
+        log_k -4.8525
+	-delta_H -23.8906 kJ/mol # Calculated enthalpy of reaction Pr(Acetate)2+
 #	Enthalpy of formation:	-406.71 kcal/mol
-        -analytic -1.6464e+001 6.2989e-004 -4.4771e+002 3.6947e+000 3.3816e+005
+        -analytic -1.6464e+1 6.2989e-4 -4.4771e+2 3.6947e+0 3.3816e+5
 #       -Range:  0-300
 
-3.0000 HAcetate + 1.0000 Pr+++  =  Pr(Acetate)3 +3.0000 H+
-        -llnl_gamma           3.0    
-        log_k           -8.2023
-	-delta_H	-40.3756	kJ/mol	# Calculated enthalpy of reaction	Pr(Acetate)3
+3 HAcetate + Pr+3 = Pr(Acetate)3 + 3 H+
+        -llnl_gamma 3
+        log_k -8.2023
+	-delta_H -40.3756 kJ/mol # Calculated enthalpy of reaction Pr(Acetate)3
 #	Enthalpy of formation:	-526.75 kcal/mol
-        -analytic -1.2007e+001 4.9332e-004 0.0000e+000 0.0000e+000 3.2789e+005
+        -analytic -1.2007e+1 4.9332e-4 0e+0 0e+0 3.2789e+5
 #       -Range:  0-300
 
-2.0000 HCO3- + 1.0000 Pr+++  =  Pr(CO3)2- +2.0000 H+
-        -llnl_gamma           4.0    
-        log_k           -8.1076
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Pr(CO3)2-
+2 HCO3- + Pr+3 = Pr(CO3)2- + 2 H+
+        -llnl_gamma 4
+        log_k -8.1076
+	-delta_H 0 # Not possible to calculate enthalpy of reaction Pr(CO3)2-
 #	Enthalpy of formation:	-0 kcal/mol
- 
-2.0000 HPO4-- + 1.0000 Pr+++  =  Pr(HPO4)2-
-        -llnl_gamma           4.0    
-        log_k           +8.9000
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Pr(HPO4)2-
+
+2 HPO4-2 + Pr+3 = Pr(HPO4)2-
+        -llnl_gamma 4
+        log_k 8.9
+	-delta_H 0 # Not possible to calculate enthalpy of reaction Pr(HPO4)2-
 #	Enthalpy of formation:	-0 kcal/mol
- 
-2.0000 HPO4-- + 1.0000 Pr+++  =  Pr(PO4)2--- +2.0000 H+
-        -llnl_gamma           4.0    
-        log_k           -5.5637
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Pr(PO4)2-3
+
+2 HPO4-2 + Pr+3 = Pr(PO4)2-3 + 2 H+
+        -llnl_gamma 4
+        log_k -5.5637
+	-delta_H 0 # Not possible to calculate enthalpy of reaction Pr(PO4)2-3
 #	Enthalpy of formation:	-0 kcal/mol
- 
-2.0000 SO4-- + 1.0000 Pr+++  =  Pr(SO4)2-
-        -llnl_gamma           4.0    
-        log_k           +4.9000
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Pr(SO4)2-
+
+2 SO4-2 + Pr+3 = Pr(SO4)2-
+        -llnl_gamma 4
+        log_k 4.9
+	-delta_H 0 # Not possible to calculate enthalpy of reaction Pr(SO4)2-
 #	Enthalpy of formation:	-0 kcal/mol
- 
-1.0000 Pr+++ + 1.0000 HAcetate  =  PrAcetate++ +1.0000 H+
-        -llnl_gamma           4.5    
-        log_k           -2.0451
-	-delta_H	-12.4683	kJ/mol	# Calculated enthalpy of reaction	PrAcetate+2
+
+Pr+3 + HAcetate = PrAcetate+2 + H+
+        -llnl_gamma 4.5
+        log_k -2.0451
+	-delta_H -12.4683 kJ/mol # Calculated enthalpy of reaction PrAcetate+2
 #	Enthalpy of formation:	-287.88 kcal/mol
-        -analytic -8.5624e+000 9.3878e-004 -5.7551e+002 2.2087e+000 2.4126e+005
+        -analytic -8.5624e+0 9.3878e-4 -5.7551e+2 2.2087e+0 2.4126e+5
 #       -Range:  0-300
 
-1.0000 Pr+++ + 1.0000 HCO3-  =  PrCO3+ +1.0000 H+
-        -llnl_gamma           4.0    
-        log_k           -2.7722
-	-delta_H	92.458	kJ/mol	# Calculated enthalpy of reaction	PrCO3+
+Pr+3 + HCO3- = PrCO3+ + H+
+        -llnl_gamma 4
+        log_k -2.7722
+	-delta_H 92.458 kJ/mol # Calculated enthalpy of reaction PrCO3+
 #	Enthalpy of formation:	-311.6 kcal/mol
-        -analytic 2.2079e+002 5.2156e-002 -6.5821e+003 -8.7701e+001 -1.0277e+002
+        -analytic 2.2079e+2 5.2156e-2 -6.5821e+3 -8.7701e+1 -1.0277e+2
 #       -Range:  0-300
 
-1.0000 Pr+++ + 1.0000 Cl-  =  PrCl++
-        -llnl_gamma           4.5    
-        log_k           +0.3086
-	-delta_H	14.3637	kJ/mol	# Calculated enthalpy of reaction	PrCl+2
+Pr+3 + Cl- = PrCl+2
+        -llnl_gamma 4.5
+        log_k 0.3086
+	-delta_H 14.3637 kJ/mol # Calculated enthalpy of reaction PrCl+2
 #	Enthalpy of formation:	-205.3 kcal/mol
-        -analytic 7.5152e+001 3.7446e-002 -1.6661e+003 -3.2490e+001 -2.6020e+001
+        -analytic 7.5152e+1 3.7446e-2 -1.6661e+3 -3.249e+1 -2.602e+1
 #       -Range:  0-300
 
-2.0000 Cl- + 1.0000 Pr+++  =  PrCl2+
-        -llnl_gamma           4.0    
-        log_k           +0.0308
-	-delta_H	20.3593	kJ/mol	# Calculated enthalpy of reaction	PrCl2+
+2 Cl- + Pr+3 = PrCl2+
+        -llnl_gamma 4
+        log_k 0.0308
+	-delta_H 20.3593 kJ/mol # Calculated enthalpy of reaction PrCl2+
 #	Enthalpy of formation:	-243.8 kcal/mol
-        -analytic 2.2848e+002 8.1250e-002 -6.0401e+003 -9.3909e+001 -9.4318e+001
+        -analytic 2.2848e+2 8.125e-2 -6.0401e+3 -9.3909e+1 -9.4318e+1
 #       -Range:  0-300
 
-3.0000 Cl- + 1.0000 Pr+++  =  PrCl3
-        -llnl_gamma           3.0    
-        log_k           -0.3203
-	-delta_H	14.2214	kJ/mol	# Calculated enthalpy of reaction	PrCl3
+3 Cl- + Pr+3 = PrCl3
+        -llnl_gamma 3
+        log_k -0.3203
+	-delta_H 14.2214 kJ/mol # Calculated enthalpy of reaction PrCl3
 #	Enthalpy of formation:	-285.2 kcal/mol
-        -analytic 4.5016e+002 1.3095e-001 -1.2588e+004 -1.8075e+002 -1.9656e+002
+        -analytic 4.5016e+2 1.3095e-1 -1.2588e+4 -1.8075e+2 -1.9656e+2
 #       -Range:  0-300
 
-4.0000 Cl- + 1.0000 Pr+++  =  PrCl4-
-        -llnl_gamma           4.0    
-        log_k           -0.7447
-	-delta_H	-4.05011	kJ/mol	# Calculated enthalpy of reaction	PrCl4-
+4 Cl- + Pr+3 = PrCl4-
+        -llnl_gamma 4
+        log_k -0.7447
+	-delta_H -4.05011 kJ/mol # Calculated enthalpy of reaction PrCl4-
 #	Enthalpy of formation:	-329.5 kcal/mol
-        -analytic 5.4245e+002 1.3647e-001 -1.5564e+004 -2.1485e+002 -2.4302e+002
+        -analytic 5.4245e+2 1.3647e-1 -1.5564e+4 -2.1485e+2 -2.4302e+2
 #       -Range:  0-300
 
-1.0000 Pr+++ + 1.0000 F-  =  PrF++
-        -llnl_gamma           4.5    
-        log_k           +4.2221
-	-delta_H	23.2212	kJ/mol	# Calculated enthalpy of reaction	PrF+2
+Pr+3 + F- = PrF+2
+        -llnl_gamma 4.5
+        log_k 4.2221
+	-delta_H 23.2212 kJ/mol # Calculated enthalpy of reaction PrF+2
 #	Enthalpy of formation:	-243.4 kcal/mol
-        -analytic 9.5146e+001 4.1115e-002 -2.5463e+003 -3.8236e+001 -3.9760e+001
+        -analytic 9.5146e+1 4.1115e-2 -2.5463e+3 -3.8236e+1 -3.976e+1
 #       -Range:  0-300
 
-2.0000 F- + 1.0000 Pr+++  =  PrF2+
-        -llnl_gamma           4.0    
-        log_k           +7.3447
-	-delta_H	14.644	kJ/mol	# Calculated enthalpy of reaction	PrF2+
+2 F- + Pr+3 = PrF2+
+        -llnl_gamma 4
+        log_k 7.3447
+	-delta_H 14.644 kJ/mol # Calculated enthalpy of reaction PrF2+
 #	Enthalpy of formation:	-325.6 kcal/mol
-        -analytic 2.4997e+002 8.5251e-002 -6.1908e+003 -9.9912e+001 -9.6675e+001
+        -analytic 2.4997e+2 8.5251e-2 -6.1908e+3 -9.9912e+1 -9.6675e+1
 #       -Range:  0-300
 
-3.0000 F- + 1.0000 Pr+++  =  PrF3
-        -llnl_gamma           3.0    
-        log_k           +9.6610
-	-delta_H	-6.4852	kJ/mol	# Calculated enthalpy of reaction	PrF3
+3 F- + Pr+3 = PrF3
+        -llnl_gamma 3
+        log_k 9.661
+	-delta_H -6.4852 kJ/mol # Calculated enthalpy of reaction PrF3
 #	Enthalpy of formation:	-410.8 kcal/mol
-        -analytic 4.7885e+002 1.3764e-001 -1.2080e+004 -1.8980e+002 -1.8864e+002
+        -analytic 4.7885e+2 1.3764e-1 -1.208e+4 -1.898e+2 -1.8864e+2
 #       -Range:  0-300
 
-4.0000 F- + 1.0000 Pr+++  =  PrF4-
-        -llnl_gamma           4.0    
-        log_k           +11.5375
-	-delta_H	-47.2792	kJ/mol	# Calculated enthalpy of reaction	PrF4-
+4 F- + Pr+3 = PrF4-
+        -llnl_gamma 4
+        log_k 11.5375
+	-delta_H -47.2792 kJ/mol # Calculated enthalpy of reaction PrF4-
 #	Enthalpy of formation:	-500.7 kcal/mol
-        -analytic 5.5774e+002 1.4067e-001 -1.3523e+004 -2.1933e+002 -2.1118e+002
+        -analytic 5.5774e+2 1.4067e-1 -1.3523e+4 -2.1933e+2 -2.1118e+2
 #       -Range:  0-300
 
-1.0000 Pr+++ + 1.0000 HPO4-- + 1.0000 H+  =  PrH2PO4++
-        -llnl_gamma           4.5    
-        log_k           +9.5950
-	-delta_H	-16.2548	kJ/mol	# Calculated enthalpy of reaction	PrH2PO4+2
+Pr+3 + HPO4-2 + H+ = PrH2PO4+2
+        -llnl_gamma 4.5
+        log_k 9.595
+	-delta_H -16.2548 kJ/mol # Calculated enthalpy of reaction PrH2PO4+2
 #	Enthalpy of formation:	-481.5 kcal/mol
-        -analytic 1.0501e+002 6.3059e-002 3.8161e+002 -4.6656e+001 5.9234e+000
+        -analytic 1.0501e+2 6.3059e-2 3.8161e+2 -4.6656e+1 5.9234e+0
 #       -Range:  0-300
 
-1.0000 Pr+++ + 1.0000 HCO3-  =  PrHCO3++
-        -llnl_gamma           4.5    
-        log_k           +1.9190
-	-delta_H	-12.9788	kJ/mol	# Calculated enthalpy of reaction	PrHCO3+2
+Pr+3 + HCO3- = PrHCO3+2
+        -llnl_gamma 4.5
+        log_k 1.919
+	-delta_H -12.9788 kJ/mol # Calculated enthalpy of reaction PrHCO3+2
 #	Enthalpy of formation:	-336.8 kcal/mol
-        -analytic 2.2010e+001 2.8541e-002 1.4574e+003 -1.3522e+001 2.2734e+001
+        -analytic 2.201e+1 2.8541e-2 1.4574e+3 -1.3522e+1 2.2734e+1
 #       -Range:  0-300
 
-1.0000 Pr+++ + 1.0000 HPO4--  =  PrHPO4+
-        -llnl_gamma           4.0    
-        log_k           +5.4000
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	PrHPO4+
+Pr+3 + HPO4-2 = PrHPO4+
+        -llnl_gamma 4
+        log_k 5.4
+	-delta_H 0 # Not possible to calculate enthalpy of reaction PrHPO4+
 #	Enthalpy of formation:	-0 kcal/mol
- 
-1.0000 Pr+++ + 1.0000 NO3-  =  PrNO3++
-        -llnl_gamma           4.5    
-        log_k           +0.6546
-	-delta_H	-27.9115	kJ/mol	# Calculated enthalpy of reaction	PrNO3+2
+
+Pr+3 + NO3- = PrNO3+2
+        -llnl_gamma 4.5
+        log_k 0.6546
+	-delta_H -27.9115 kJ/mol # Calculated enthalpy of reaction PrNO3+2
 #	Enthalpy of formation:	-224.9 kcal/mol
-        -analytic 1.4297e+001 2.5214e-002 2.1756e+003 -1.1490e+001 3.3943e+001
+        -analytic 1.4297e+1 2.5214e-2 2.1756e+3 -1.149e+1 3.3943e+1
 #       -Range:  0-300
 
-1.0000 Pr+++ + 1.0000 H2O  =  PrO+ +2.0000 H+
-        -llnl_gamma           4.0    
-        log_k           -17.29
-	-delta_H	117.642	kJ/mol	# Calculated enthalpy of reaction	PrO+
+Pr+3 + H2O = PrO+ + 2 H+
+        -llnl_gamma 4
+        log_k -17.29
+	-delta_H 117.642 kJ/mol # Calculated enthalpy of reaction PrO+
 #	Enthalpy of formation:	-209 kcal/mol
-        -analytic 1.7927e+002 2.9467e-002 -1.3815e+004 -6.4259e+001 -2.1562e+002
+        -analytic 1.7927e+2 2.9467e-2 -1.3815e+4 -6.4259e+1 -2.1562e+2
 #       -Range:  0-300
 
-2.0000 H2O + 1.0000 Pr+++  =  PrO2- +4.0000 H+
-        -llnl_gamma           4.0    
-        log_k           -37.5852
-	-delta_H	301.39	kJ/mol	# Calculated enthalpy of reaction	PrO2-
+2 H2O + Pr+3 = PrO2- + 4 H+
+        -llnl_gamma 4
+        log_k -37.5852
+	-delta_H 301.39 kJ/mol # Calculated enthalpy of reaction PrO2-
 #	Enthalpy of formation:	-233.4 kcal/mol
-        -analytic -4.4480e+001 -1.6327e-002 -7.9031e+003 1.9348e+001 -8.5440e+005
+        -analytic -4.448e+1 -1.6327e-2 -7.9031e+3 1.9348e+1 -8.544e+5
 #       -Range:  0-300
 
-2.0000 H2O + 1.0000 Pr+++  =  PrO2H +3.0000 H+
-        -llnl_gamma           3.0    
-        log_k           -26.5901
-	-delta_H	231.517	kJ/mol	# Calculated enthalpy of reaction	PrO2H
+2 H2O + Pr+3 = PrO2H + 3 H+
+        -llnl_gamma 3
+        log_k -26.5901
+	-delta_H 231.517 kJ/mol # Calculated enthalpy of reaction PrO2H
 #	Enthalpy of formation:	-250.1 kcal/mol
-        -analytic 3.3930e+002 4.4894e-002 -2.3769e+004 -1.2106e+002 -3.7099e+002
+        -analytic 3.393e+2 4.4894e-2 -2.3769e+4 -1.2106e+2 -3.7099e+2
 #       -Range:  0-300
 
-1.0000 Pr+++ + 1.0000 H2O  =  PrOH++ +1.0000 H+
-        -llnl_gamma           4.5    
-        log_k           -8.274
-	-delta_H	81.2407	kJ/mol	# Calculated enthalpy of reaction	PrOH+2
+Pr+3 + H2O = PrOH+2 + H+
+        -llnl_gamma 4.5
+        log_k -8.274
+	-delta_H 81.2407 kJ/mol # Calculated enthalpy of reaction PrOH+2
 #	Enthalpy of formation:	-217.7 kcal/mol
-        -analytic 5.6599e+001 1.1073e-002 -5.9197e+003 -1.9525e+001 -9.2388e+001
+        -analytic 5.6599e+1 1.1073e-2 -5.9197e+3 -1.9525e+1 -9.2388e+1
 #       -Range:  0-300
 
-1.0000 Pr+++ + 1.0000 HPO4--  =  PrPO4 +1.0000 H+
-        -llnl_gamma           3.0    
-        log_k           -0.7218
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	PrPO4
+Pr+3 + HPO4-2 = PrPO4 + H+
+        -llnl_gamma 3
+        log_k -0.7218
+	-delta_H 0 # Not possible to calculate enthalpy of reaction PrPO4
 #	Enthalpy of formation:	-0 kcal/mol
- 
-1.0000 SO4-- + 1.0000 Pr+++  =  PrSO4+
-        -llnl_gamma           4.0    
-        log_k           -3.687
-	-delta_H	19.6648	kJ/mol	# Calculated enthalpy of reaction	PrSO4+
+
+SO4-2 + Pr+3 = PrSO4+
+        -llnl_gamma 4
+        log_k -3.687
+	-delta_H 19.6648 kJ/mol # Calculated enthalpy of reaction PrSO4+
 #	Enthalpy of formation:	-381.5 kcal/mol
-        -analytic 2.9156e+002 8.4671e-002 -1.0638e+004 -1.1509e+002 -1.6608e+002
+        -analytic 2.9156e+2 8.4671e-2 -1.0638e+4 -1.1509e+2 -1.6608e+2
 #       -Range:  0-300
 
-2.0000 HPO4-- + 1.0000 Pu++++  =  Pu(HPO4)2
-        -llnl_gamma           3.0    
-        log_k           +23.8483
-	-delta_H	25.9279	kJ/mol	# Calculated enthalpy of reaction	Pu(HPO4)2
+2 HPO4-2 + Pu+4 = Pu(HPO4)2
+        -llnl_gamma 3
+        log_k 23.8483
+	-delta_H 25.9279 kJ/mol # Calculated enthalpy of reaction Pu(HPO4)2
 #	Enthalpy of formation:	-3094.13 kJ/mol
-        -analytic 9.2387e+002 3.2577e-001 -2.0881e+004 -3.7466e+002 -3.5492e+002
+        -analytic 9.2387e+2 3.2577e-1 -2.0881e+4 -3.7466e+2 -3.5492e+2
 #       -Range:  0-200
 
-3.0000 HPO4-- + 1.0000 Pu++++  =  Pu(HPO4)3--
-        -llnl_gamma           4.0    
-        log_k           +33.4599
-	-delta_H	-6.49412	kJ/mol	# Calculated enthalpy of reaction	Pu(HPO4)3-2
+3 HPO4-2 + Pu+4 = Pu(HPO4)3-2
+        -llnl_gamma 4
+        log_k 33.4599
+	-delta_H -6.49412 kJ/mol # Calculated enthalpy of reaction Pu(HPO4)3-2
 #	Enthalpy of formation:	-4418.63 kJ/mol
-        -analytic 6.4515e+002 2.3011e-001 -1.2752e+004 -2.5761e+002 -1.9917e+002
+        -analytic 6.4515e+2 2.3011e-1 -1.2752e+4 -2.5761e+2 -1.9917e+2
 #       -Range:  0-300
 
-4.0000 HPO4-- + 1.0000 Pu++++  =  Pu(HPO4)4----
-        -llnl_gamma           4.0    
-        log_k           +43.2467
-	-delta_H	-77.4832	kJ/mol	# Calculated enthalpy of reaction	Pu(HPO4)4-4
+4 HPO4-2 + Pu+4 = Pu(HPO4)4-4
+        -llnl_gamma 4
+        log_k 43.2467
+	-delta_H -77.4832 kJ/mol # Calculated enthalpy of reaction Pu(HPO4)4-4
 #	Enthalpy of formation:	-5781.7 kJ/mol
-        -analytic 8.5301e+002 3.0730e-001 -1.3644e+004 -3.4573e+002 -2.1316e+002
+        -analytic 8.5301e+2 3.073e-1 -1.3644e+4 -3.4573e+2 -2.1316e+2
 #       -Range:  0-300
 
-2.0000 H2O + 1.0000 Pu++++  =  Pu(OH)2++ +2.0000 H+
-        -llnl_gamma           4.5    
-        log_k           -2.3235
-	-delta_H	74.3477	kJ/mol	# Calculated enthalpy of reaction	Pu(OH)2+2
+2 H2O + Pu+4 = Pu(OH)2+2 + 2 H+
+        -llnl_gamma 4.5
+        log_k -2.3235
+	-delta_H 74.3477 kJ/mol # Calculated enthalpy of reaction Pu(OH)2+2
 #	Enthalpy of formation:	-1033.22 kJ/mol
-        -analytic 7.5979e+001 6.8394e-003 -6.3710e+003 -2.3833e+001 -9.9435e+001
+        -analytic 7.5979e+1 6.8394e-3 -6.371e+3 -2.3833e+1 -9.9435e+1
 #       -Range:  0-300
 
-3.0000 H2O + 1.0000 Pu++++  =  Pu(OH)3+ +3.0000 H+
-        -llnl_gamma           4.0    
-        log_k           -5.281
-	-delta_H	96.578	kJ/mol	# Calculated enthalpy of reaction	Pu(OH)3+
+3 H2O + Pu+4 = Pu(OH)3+ + 3 H+
+        -llnl_gamma 4
+        log_k -5.281
+	-delta_H 96.578 kJ/mol # Calculated enthalpy of reaction Pu(OH)3+
 #	Enthalpy of formation:	-1296.83 kJ/mol
-        -analytic 1.0874e+002 1.4199e-002 -8.4954e+003 -3.6278e+001 -1.3259e+002
+        -analytic 1.0874e+2 1.4199e-2 -8.4954e+3 -3.6278e+1 -1.3259e+2
 #       -Range:  0-300
 
-4.0000 H2O + 1.0000 Pu++++  =  Pu(OH)4 +4.0000 H+
-        -llnl_gamma           3.0    
-        log_k           -9.5174
-	-delta_H	109.113	kJ/mol	# Calculated enthalpy of reaction	Pu(OH)4
+4 H2O + Pu+4 = Pu(OH)4 + 4 H+
+        -llnl_gamma 3
+        log_k -9.5174
+	-delta_H 109.113 kJ/mol # Calculated enthalpy of reaction Pu(OH)4
 #	Enthalpy of formation:	-1570.13 kJ/mol
-        -analytic 2.7913e+002 1.0252e-001 -1.1289e+004 -1.1369e+002 -1.9181e+002
+        -analytic 2.7913e+2 1.0252e-1 -1.1289e+4 -1.1369e+2 -1.9181e+2
 #       -Range:  0-200
 
-2.0000 SO4-- + 1.0000 Pu++++  =  Pu(SO4)2
-        -llnl_gamma           3.0    
-        log_k           +10.2456
-	-delta_H	41.0122	kJ/mol	# Calculated enthalpy of reaction	Pu(SO4)2
+2 SO4-2 + Pu+4 = Pu(SO4)2
+        -llnl_gamma 3
+        log_k 10.2456
+	-delta_H 41.0122 kJ/mol # Calculated enthalpy of reaction Pu(SO4)2
 #	Enthalpy of formation:	-2314.08 kJ/mol
-        -analytic 5.3705e+002 1.9308e-001 -1.3213e+004 -2.1824e+002 -2.2457e+002
+        -analytic 5.3705e+2 1.9308e-1 -1.3213e+4 -2.1824e+2 -2.2457e+2
 #       -Range:  0-200
 
-2.0000 SO4-- + 1.0000 Pu+++  =  Pu(SO4)2-
-        -llnl_gamma           4.0    
-        log_k           +6.3200
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Pu(SO4)2-
+2 SO4-2 + Pu+3 = Pu(SO4)2-
+        -llnl_gamma 4
+        log_k 6.32
+	-delta_H 0 # Not possible to calculate enthalpy of reaction Pu(SO4)2-
 #	Enthalpy of formation:	-0 kcal/mol
- 
-1.0000 Pu++++ + 1.0000 F-  =  PuF+++
-        -llnl_gamma           5.0    
-        log_k           +8.4600
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	PuF+3
+
+Pu+4 + F- = PuF+3
+        -llnl_gamma 5
+        log_k 8.46
+	-delta_H 0 # Not possible to calculate enthalpy of reaction PuF+3
 #	Enthalpy of formation:	-0 kcal/mol
- 
-2.0000 F- + 1.0000 Pu++++  =  PuF2++
-        -llnl_gamma           4.5    
-        log_k           +15.4000
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	PuF2+2
+
+2 F- + Pu+4 = PuF2+2
+        -llnl_gamma 4.5
+        log_k 15.4
+	-delta_H 0 # Not possible to calculate enthalpy of reaction PuF2+2
 #	Enthalpy of formation:	-0 kcal/mol
- 
-3.0000 F- + 1.0000 Pu++++  =  PuF3+
-        -llnl_gamma           4.0    
-        log_k           +5.3000
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	PuF3+
+
+3 F- + Pu+4 = PuF3+
+        -llnl_gamma 4
+        log_k 5.3
+	-delta_H 0 # Not possible to calculate enthalpy of reaction PuF3+
 #	Enthalpy of formation:	-0 kcal/mol
- 
-4.0000 F- + 1.0000 Pu++++  =  PuF4
-        -llnl_gamma           3.0    
-        log_k           +4.2000
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	PuF4
+
+4 F- + Pu+4 = PuF4
+        -llnl_gamma 3
+        log_k 4.2
+	-delta_H 0 # Not possible to calculate enthalpy of reaction PuF4
 #	Enthalpy of formation:	-0 kcal/mol
- 
-1.0000 Pu+++ + 1.0000 HPO4-- + 1.0000 H+  =  PuH2PO4++
-        -llnl_gamma           4.5    
-        log_k           +9.6817
-	-delta_H	28.597	kJ/mol	# Calculated enthalpy of reaction	PuH2PO4+2
+
+Pu+3 + HPO4-2 + H+ = PuH2PO4+2
+        -llnl_gamma 4.5
+        log_k 9.6817
+	-delta_H 28.597 kJ/mol # Calculated enthalpy of reaction PuH2PO4+2
 #	Enthalpy of formation:	-1855.04 kJ/mol
-        -analytic 2.1595e+002 6.4502e-002 -6.4723e+003 -8.2341e+001 -1.0106e+002
+        -analytic 2.1595e+2 6.4502e-2 -6.4723e+3 -8.2341e+1 -1.0106e+2
 #       -Range:  0-300
 
-1.0000 Pu++++ + 1.0000 HPO4--  =  PuHPO4++
-        -llnl_gamma           4.5    
-        log_k           +13.0103
-	-delta_H	40.306	kJ/mol	# Calculated enthalpy of reaction	PuHPO4+2
+Pu+4 + HPO4-2 = PuHPO4+2
+        -llnl_gamma 4.5
+        log_k 13.0103
+	-delta_H 40.306 kJ/mol # Calculated enthalpy of reaction PuHPO4+2
 #	Enthalpy of formation:	-1787.67 kJ/mol
-        -analytic 2.2662e+002 7.1073e-002 -6.9134e+003 -8.5504e+001 -1.0794e+002
+        -analytic 2.2662e+2 7.1073e-2 -6.9134e+3 -8.5504e+1 -1.0794e+2
 #       -Range:  0-300
 
-2.0000 HCO3- + 1.0000 PuO2++  =  PuO2(CO3)2-- +2.0000 H+
-        -llnl_gamma           4.0    
-        log_k           -5.7428
-	-delta_H	52.3345	kJ/mol	# Calculated enthalpy of reaction	PuO2(CO3)2-2
+2 HCO3- + PuO2+2 = PuO2(CO3)2-2 + 2 H+
+        -llnl_gamma 4
+        log_k -5.7428
+	-delta_H 52.3345 kJ/mol # Calculated enthalpy of reaction PuO2(CO3)2-2
 #	Enthalpy of formation:	-2149.11 kJ/mol
-        -analytic 2.6589e+002 7.6132e-002 -9.7187e+003 -1.0577e+002 -1.5173e+002
+        -analytic 2.6589e+2 7.6132e-2 -9.7187e+3 -1.0577e+2 -1.5173e+2
 #       -Range:  0-300
 
-1.0000 PuO2++ + 1.0000 Cl-  =  PuO2Cl+
-        -llnl_gamma           4.0    
-        log_k           -0.2084
-	-delta_H	11.6127	kJ/mol	# Calculated enthalpy of reaction	PuO2Cl+
+PuO2+2 + Cl- = PuO2Cl+
+        -llnl_gamma 4
+        log_k -0.2084
+	-delta_H 11.6127 kJ/mol # Calculated enthalpy of reaction PuO2Cl+
 #	Enthalpy of formation:	-977.045 kJ/mol
-        -analytic 9.8385e+001 3.8617e-002 -2.5210e+003 -4.1075e+001 -3.9367e+001
+        -analytic 9.8385e+1 3.8617e-2 -2.521e+3 -4.1075e+1 -3.9367e+1
 #       -Range:  0-300
 
-1.0000 PuO2++ + 1.0000 F-  =  PuO2F+
-        -llnl_gamma           4.0    
-        log_k           +5.6674
-	-delta_H	-5.2094	kJ/mol	# Calculated enthalpy of reaction	PuO2F+
+PuO2+2 + F- = PuO2F+
+        -llnl_gamma 4
+        log_k 5.6674
+	-delta_H -5.2094 kJ/mol # Calculated enthalpy of reaction PuO2F+
 #	Enthalpy of formation:	-1162.13 kJ/mol
-        -analytic 1.1412e+002 4.1224e-002 -2.0503e+003 -4.6009e+001 -3.2027e+001
+        -analytic 1.1412e+2 4.1224e-2 -2.0503e+3 -4.6009e+1 -3.2027e+1
 #       -Range:  0-300
 
-2.0000 F- + 1.0000 PuO2++  =  PuO2F2
-        -llnl_gamma           3.0    
-        log_k           +10.9669
-	-delta_H	-15.4738	kJ/mol	# Calculated enthalpy of reaction	PuO2F2
+2 F- + PuO2+2 = PuO2F2
+        -llnl_gamma 3
+        log_k 10.9669
+	-delta_H -15.4738 kJ/mol # Calculated enthalpy of reaction PuO2F2
 #	Enthalpy of formation:	-1507.75 kJ/mol
-        -analytic 2.5502e+002 9.1597e-002 -4.4557e+003 -1.0362e+002 -7.5752e+001
+        -analytic 2.5502e+2 9.1597e-2 -4.4557e+3 -1.0362e+2 -7.5752e+1
 #       -Range:  0-200
 
-3.0000 F- + 1.0000 PuO2++  =  PuO2F3-
-        -llnl_gamma           4.0    
-        log_k           +15.9160
-	-delta_H	-29.4032	kJ/mol	# Calculated enthalpy of reaction	PuO2F3-
+3 F- + PuO2+2 = PuO2F3-
+        -llnl_gamma 4
+        log_k 15.916
+	-delta_H -29.4032 kJ/mol # Calculated enthalpy of reaction PuO2F3-
 #	Enthalpy of formation:	-1857.02 kJ/mol
-        -analytic 3.6102e+002 8.6364e-002 -8.7129e+003 -1.3805e+002 -1.3606e+002
+        -analytic 3.6102e+2 8.6364e-2 -8.7129e+3 -1.3805e+2 -1.3606e+2
 #       -Range:  0-300
 
-4.0000 F- + 1.0000 PuO2++  =  PuO2F4--
-        -llnl_gamma           4.0    
-        log_k           +18.7628
-	-delta_H	-39.9786	kJ/mol	# Calculated enthalpy of reaction	PuO2F4-2
+4 F- + PuO2+2 = PuO2F4-2
+        -llnl_gamma 4
+        log_k 18.7628
+	-delta_H -39.9786 kJ/mol # Calculated enthalpy of reaction PuO2F4-2
 #	Enthalpy of formation:	-2202.95 kJ/mol
-        -analytic 4.6913e+002 1.3649e-001 -9.8336e+003 -1.8510e+002 -1.5358e+002
+        -analytic 4.6913e+2 1.3649e-1 -9.8336e+3 -1.851e+2 -1.5358e+2
 #       -Range:  0-300
 
-1.0000 PuO2++ + 1.0000 HPO4-- + 1.0000 H+  =  PuO2H2PO4+
-        -llnl_gamma           4.0    
-        log_k           +11.2059
-	-delta_H	-6.63904	kJ/mol	# Calculated enthalpy of reaction	PuO2H2PO4+
+PuO2+2 + HPO4-2 + H+ = PuO2H2PO4+
+        -llnl_gamma 4
+        log_k 11.2059
+	-delta_H -6.63904 kJ/mol # Calculated enthalpy of reaction PuO2H2PO4+
 #	Enthalpy of formation:	-2120.3 kJ/mol
-        -analytic 2.1053e+002 6.8671e-002 -4.3390e+003 -8.2930e+001 -6.7768e+001
+        -analytic 2.1053e+2 6.8671e-2 -4.339e+3 -8.293e+1 -6.7768e+1
 #       -Range:  0-300
 
-1.0000 PuO2+ + 1.0000 H2O  =  PuO2OH +1.0000 H+
-        -llnl_gamma           3.0    
-        log_k           -9.6674
-	-delta_H	69.1763	kJ/mol	# Calculated enthalpy of reaction	PuO2OH
+PuO2+ + H2O = PuO2OH + H+
+        -llnl_gamma 3
+        log_k -9.6674
+	-delta_H 69.1763 kJ/mol # Calculated enthalpy of reaction PuO2OH
 #	Enthalpy of formation:	-1130.85 kJ/mol
-        -analytic 7.1080e+001 2.6141e-002 -5.0337e+003 -2.8956e+001 -8.5504e+001
+        -analytic 7.108e+1 2.6141e-2 -5.0337e+3 -2.8956e+1 -8.5504e+1
 #       -Range:  0-200
 
-1.0000 PuO2++ + 1.0000 H2O  =  PuO2OH+ +1.0000 H+
-        -llnl_gamma           4.0    
-        log_k           -5.6379
-	-delta_H	45.2823	kJ/mol	# Calculated enthalpy of reaction	PuO2OH+
+PuO2+2 + H2O = PuO2OH+ + H+
+        -llnl_gamma 4
+        log_k -5.6379
+	-delta_H 45.2823 kJ/mol # Calculated enthalpy of reaction PuO2OH+
 #	Enthalpy of formation:	-1062.13 kJ/mol
-        -analytic -3.9012e+000 1.1645e-003 -1.1299e+003 1.3419e+000 -1.4364e+005
+        -analytic -3.9012e+0 1.1645e-3 -1.1299e+3 1.3419e+0 -1.4364e+5
 #       -Range:  0-300
 
-1.0000 SO4-- + 1.0000 PuO2++  =  PuO2SO4
-        -llnl_gamma           3.0    
-        log_k           +3.2658
-	-delta_H	20.0746	kJ/mol	# Calculated enthalpy of reaction	PuO2SO4
+SO4-2 + PuO2+2 = PuO2SO4
+        -llnl_gamma 3
+        log_k 3.2658
+	-delta_H 20.0746 kJ/mol # Calculated enthalpy of reaction PuO2SO4
 #	Enthalpy of formation:	-1711.11 kJ/mol
-        -analytic 2.0363e+002 7.3903e-002 -5.1940e+003 -8.2833e+001 -8.8273e+001
+        -analytic 2.0363e+2 7.3903e-2 -5.194e+3 -8.2833e+1 -8.8273e+1
 #       -Range:  0-200
 
-1.0000 Pu+++ + 1.0000 H2O  =  PuOH++ +1.0000 H+
-        -llnl_gamma           4.5    
-        log_k           -7.968
-	-delta_H	53.5143	kJ/mol	# Calculated enthalpy of reaction	PuOH+2
+Pu+3 + H2O = PuOH+2 + H+
+        -llnl_gamma 4.5
+        log_k -7.968
+	-delta_H 53.5143 kJ/mol # Calculated enthalpy of reaction PuOH+2
 #	Enthalpy of formation:	-823.876 kJ/mol
-        -analytic 3.0065e+000 3.0278e-003 -1.9675e+003 -1.6100e+000 -1.1524e+005
+        -analytic 3.0065e+0 3.0278e-3 -1.9675e+3 -1.61e+0 -1.1524e+5
 #       -Range:  0-300
 
-1.0000 Pu++++ + 1.0000 H2O  =  PuOH+++ +1.0000 H+
-        -llnl_gamma           5.0    
-        log_k           -0.5048
-	-delta_H	48.1823	kJ/mol	# Calculated enthalpy of reaction	PuOH+3
+Pu+4 + H2O = PuOH+3 + H+
+        -llnl_gamma 5
+        log_k -0.5048
+	-delta_H 48.1823 kJ/mol # Calculated enthalpy of reaction PuOH+3
 #	Enthalpy of formation:	-773.549 kJ/mol
-        -analytic 4.1056e+001 1.1119e-003 -3.9252e+003 -1.1609e+001 -6.1260e+001
+        -analytic 4.1056e+1 1.1119e-3 -3.9252e+3 -1.1609e+1 -6.126e+1
 #       -Range:  0-300
 
-1.0000 SO4-- + 1.0000 Pu+++  =  PuSO4+
-        -llnl_gamma           4.0    
-        log_k           +3.4935
-	-delta_H	14.6006	kJ/mol	# Calculated enthalpy of reaction	PuSO4+
+SO4-2 + Pu+3 = PuSO4+
+        -llnl_gamma 4
+        log_k 3.4935
+	-delta_H 14.6006 kJ/mol # Calculated enthalpy of reaction PuSO4+
 #	Enthalpy of formation:	-1486.55 kJ/mol
-        -analytic 1.9194e+002 7.7154e-002 -4.2751e+003 -7.9646e+001 -6.6765e+001
+        -analytic 1.9194e+2 7.7154e-2 -4.2751e+3 -7.9646e+1 -6.6765e+1
 #       -Range:  0-300
 
-1.0000 SO4-- + 1.0000 Pu++++  =  PuSO4++
-        -llnl_gamma           4.5    
-        log_k           +5.7710
-	-delta_H	12.3336	kJ/mol	# Calculated enthalpy of reaction	PuSO4+2
+SO4-2 + Pu+4 = PuSO4+2
+        -llnl_gamma 4.5
+        log_k 5.771
+	-delta_H 12.3336 kJ/mol # Calculated enthalpy of reaction PuSO4+2
 #	Enthalpy of formation:	-1433.16 kJ/mol
-        -analytic 1.9418e+002 7.5477e-002 -4.2767e+003 -7.9425e+001 -6.6792e+001
+        -analytic 1.9418e+2 7.5477e-2 -4.2767e+3 -7.9425e+1 -6.6792e+1
 #       -Range:  0-300
 
-2.0000 HAcetate + 1.0000 Ra++  =  Ra(Acetate)2 +2.0000 H+
-        -llnl_gamma           3.0    
-        log_k           -7.9018
-	-delta_H	21.0874	kJ/mol	# Calculated enthalpy of reaction	Ra(Acetate)2
+2 HAcetate + Ra+2 = Ra(Acetate)2 + 2 H+
+        -llnl_gamma 3
+        log_k -7.9018
+	-delta_H 21.0874 kJ/mol # Calculated enthalpy of reaction Ra(Acetate)2
 #	Enthalpy of formation:	-353.26 kcal/mol
-        -analytic 2.2767e+001 3.1254e-003 -6.4558e+003 -7.2253e+000 7.0689e+005
+        -analytic 2.2767e+1 3.1254e-3 -6.4558e+3 -7.2253e+0 7.0689e+5
 #       -Range:  0-300
 
-1.0000 Ra++ + 1.0000 HAcetate  =  RaAcetate+ +1.0000 H+
-        -llnl_gamma           4.0    
-        log_k           -3.709
-	-delta_H	11.7989	kJ/mol	# Calculated enthalpy of reaction	RaAcetate+
+Ra+2 + HAcetate = RaAcetate+ + H+
+        -llnl_gamma 4
+        log_k -3.709
+	-delta_H 11.7989 kJ/mol # Calculated enthalpy of reaction RaAcetate+
 #	Enthalpy of formation:	-239.38 kcal/mol
-        -analytic -1.8268e+001 2.9956e-003 1.9313e+001 5.2767e+000 4.9771e+004
+        -analytic -1.8268e+1 2.9956e-3 1.9313e+1 5.2767e+0 4.9771e+4
 #       -Range:  0-300
 
-2.0000 HAcetate + 1.0000 Rb+  =  Rb(Acetate)2- +2.0000 H+
-        -llnl_gamma           4.0    
-        log_k           -9.7636
-	-delta_H	-1.12968	kJ/mol	# Calculated enthalpy of reaction	Rb(Acetate)2-
+2 HAcetate + Rb+ = Rb(Acetate)2- + 2 H+
+        -llnl_gamma 4
+        log_k -9.7636
+	-delta_H -1.12968 kJ/mol # Calculated enthalpy of reaction Rb(Acetate)2-
 #	Enthalpy of formation:	-292.49 kcal/mol
-        -analytic -1.9198e+002 -4.2101e-002 5.5792e+003 7.1152e+001 8.7114e+001
+        -analytic -1.9198e+2 -4.2101e-2 5.5792e+3 7.1152e+1 8.7114e+1
 #       -Range:  0-300
 
-1.0000 Rb+ + 1.0000 Br-  =  RbBr
-        -llnl_gamma           3.0    
-        log_k           -1.2168
-	-delta_H	13.9327	kJ/mol	# Calculated enthalpy of reaction	RbBr
+Rb+ + Br- = RbBr
+        -llnl_gamma 3
+        log_k -1.2168
+	-delta_H 13.9327 kJ/mol # Calculated enthalpy of reaction RbBr
 #	Enthalpy of formation:	-85.73 kcal/mol
-        -analytic 1.2054e+002 3.3825e-002 -3.9500e+003 -4.7920e+001 -6.1671e+001
+        -analytic 1.2054e+2 3.3825e-2 -3.95e+3 -4.792e+1 -6.1671e+1
 #       -Range:  0-300
 
-1.0000 Rb+ + 1.0000 HAcetate  =  RbAcetate +1.0000 H+
-        -llnl_gamma           3.0    
-        log_k           -4.7279
-	-delta_H	4.89528	kJ/mol	# Calculated enthalpy of reaction	RbAcetate
+Rb+ + HAcetate = RbAcetate + H+
+        -llnl_gamma 3
+        log_k -4.7279
+	-delta_H 4.89528 kJ/mol # Calculated enthalpy of reaction RbAcetate
 #	Enthalpy of formation:	-174.95 kcal/mol
-        -analytic 1.5661e+001 -2.4230e-003 -2.5280e+003 -5.4433e+000 2.0344e+005
+        -analytic 1.5661e+1 -2.423e-3 -2.528e+3 -5.4433e+0 2.0344e+5
 #       -Range:  0-300
 
-1.0000 Rb+ + 1.0000 Cl-  =  RbCl
-        -llnl_gamma           3.0    
-        log_k           -0.9595
-	-delta_H	13.1922	kJ/mol	# Calculated enthalpy of reaction	RbCl
+Rb+ + Cl- = RbCl
+        -llnl_gamma 3
+        log_k -0.9595
+	-delta_H 13.1922 kJ/mol # Calculated enthalpy of reaction RbCl
 #	Enthalpy of formation:	-96.8 kcal/mol
-        -analytic 1.2689e+002 3.5557e-002 -4.0822e+003 -5.0412e+001 -6.3736e+001
+        -analytic 1.2689e+2 3.5557e-2 -4.0822e+3 -5.0412e+1 -6.3736e+1
 #       -Range:  0-300
 
-1.0000 Rb+ + 1.0000 F-  =  RbF
-        -llnl_gamma           3.0    
-        log_k           +0.9602
-	-delta_H	1.92464	kJ/mol	# Calculated enthalpy of reaction	RbF
+Rb+ + F- = RbF
+        -llnl_gamma 3
+        log_k 0.9602
+	-delta_H 1.92464 kJ/mol # Calculated enthalpy of reaction RbF
 #	Enthalpy of formation:	-139.71 kcal/mol
-        -analytic 1.3893e+002 3.8188e-002 -3.8677e+003 -5.5109e+001 -6.0393e+001
+        -analytic 1.3893e+2 3.8188e-2 -3.8677e+3 -5.5109e+1 -6.0393e+1
 #       -Range:  0-300
 
-1.0000 Rb+ + 1.0000 I-  =  RbI
-        -llnl_gamma           3.0    
-        log_k           -0.8136
-	-delta_H	7.1128	kJ/mol	# Calculated enthalpy of reaction	RbI
+Rb+ + I- = RbI
+        -llnl_gamma 3
+        log_k -0.8136
+	-delta_H 7.1128 kJ/mol # Calculated enthalpy of reaction RbI
 #	Enthalpy of formation:	-71.92 kcal/mol
-        -analytic 1.1486e+002 3.3121e-002 -3.4217e+003 -4.6096e+001 -5.3426e+001
+        -analytic 1.1486e+2 3.3121e-2 -3.4217e+3 -4.6096e+1 -5.3426e+1
 #       -Range:  0-300
 
-2.0000 Cl- + 1.0000 Ru+++  =  Ru(Cl)2+
-        -llnl_gamma           4.0    
-        log_k           +3.7527
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Ru(Cl)2+
+2 Cl- + Ru+3 = Ru(Cl)2+
+        -llnl_gamma 4
+        log_k 3.7527
+	-delta_H 0 # Not possible to calculate enthalpy of reaction Ru(Cl)2+
 #	Enthalpy of formation:	-0 kcal/mol
- 
-3.0000 Cl- + 1.0000 Ru+++  =  Ru(Cl)3
-        -llnl_gamma           3.0    
-        log_k           +4.2976
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Ru(Cl)3
+
+3 Cl- + Ru+3 = Ru(Cl)3
+        -llnl_gamma 3
+        log_k 4.2976
+	-delta_H 0 # Not possible to calculate enthalpy of reaction Ru(Cl)3
 #	Enthalpy of formation:	-0 kcal/mol
- 
-2.0000 H2O + 1.0000 Ru+++  =  Ru(OH)2+ +2.0000 H+
-        -llnl_gamma           4.0    
-        log_k           -3.5148
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Ru(OH)2+
+
+2 H2O + Ru+3 = Ru(OH)2+ + 2 H+
+        -llnl_gamma 4
+        log_k -3.5148
+	-delta_H 0 # Not possible to calculate enthalpy of reaction Ru(OH)2+
 #	Enthalpy of formation:	-0 kcal/mol
- 
-1.0000 Ru(OH)2++ + 1.0000 Cl-  =  Ru(OH)2Cl+
-        -llnl_gamma           4.0    
-        log_k           +1.3858
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Ru(OH)2Cl+
+
+Ru(OH)2+2 + Cl- = Ru(OH)2Cl+
+        -llnl_gamma 4
+        log_k 1.3858
+	-delta_H 0 # Not possible to calculate enthalpy of reaction Ru(OH)2Cl+
 #	Enthalpy of formation:	-0 kcal/mol
- 
-2.0000 Cl- + 1.0000 Ru(OH)2++  =  Ru(OH)2Cl2
-        -llnl_gamma           3.0    
-        log_k           +1.8081
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Ru(OH)2Cl2
+
+2 Cl- + Ru(OH)2+2 = Ru(OH)2Cl2
+        -llnl_gamma 3
+        log_k 1.8081
+	-delta_H 0 # Not possible to calculate enthalpy of reaction Ru(OH)2Cl2
 #	Enthalpy of formation:	-0 kcal/mol
- 
-3.0000 Cl- + 1.0000 Ru(OH)2++  =  Ru(OH)2Cl3-
-        -llnl_gamma           4.0    
-        log_k           +1.6172
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Ru(OH)2Cl3-
+
+3 Cl- + Ru(OH)2+2 = Ru(OH)2Cl3-
+        -llnl_gamma 4
+        log_k 1.6172
+	-delta_H 0 # Not possible to calculate enthalpy of reaction Ru(OH)2Cl3-
 #	Enthalpy of formation:	-0 kcal/mol
- 
-4.0000 Cl- + 1.0000 Ru(OH)2++  =  Ru(OH)2Cl4--
-        -llnl_gamma           4.0    
-        log_k           +2.7052
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Ru(OH)2Cl4-2
+
+4 Cl- + Ru(OH)2+2 = Ru(OH)2Cl4-2
+        -llnl_gamma 4
+        log_k 2.7052
+	-delta_H 0 # Not possible to calculate enthalpy of reaction Ru(OH)2Cl4-2
 #	Enthalpy of formation:	-0 kcal/mol
- 
-1.0000 SO4-- + 1.0000 Ru(OH)2++  =  Ru(OH)2SO4
-        -llnl_gamma           3.0    
-        log_k           +1.7941
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Ru(OH)2SO4
+
+SO4-2 + Ru(OH)2+2 = Ru(OH)2SO4
+        -llnl_gamma 3
+        log_k 1.7941
+	-delta_H 0 # Not possible to calculate enthalpy of reaction Ru(OH)2SO4
 #	Enthalpy of formation:	-0 kcal/mol
- 
+
 #3.0000 H2O + 1.0000 Ru++ + 0.5000 O2  =  Ru(OH)4 +2.0000 H+
 # Ru(OH)2++ +1.0000 H2O +0.5000 O2  =  4.0000 H+ + 1.0000 RuO4--             log_k           -25.2470
 # 4.0000 H+ + 1.0000 RuO4--  =  Ru++ +2.0000 H2O +1.0000 O2                  log_k           +0.1610
 #1 + 2 + 3
-2H2O + Ru(OH)2++ = Ru(OH)4 + 2H+ 
-        -llnl_gamma           3.0    
+2 H2O + Ru(OH)2+2 = Ru(OH)4 + 2 H+
+        -llnl_gamma 3
 #        log_k           +18.0322
-	log_k		-7.0538
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Ru(OH)4
+	log_k -7.0538
+	-delta_H 0 # Not possible to calculate enthalpy of reaction Ru(OH)4
 #	Enthalpy of formation:	-0 kcal/mol
- 
-2.0000 SO4-- + 1.0000 Ru+++  =  Ru(SO4)2-
-        -llnl_gamma           4.0    
-        log_k           +3.0627
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Ru(SO4)2-
+
+2 SO4-2 + Ru+3 = Ru(SO4)2-
+        -llnl_gamma 4
+        log_k 3.0627
+	-delta_H 0 # Not possible to calculate enthalpy of reaction Ru(SO4)2-
 #	Enthalpy of formation:	-0 kcal/mol
- 
-4.0000 Ru(OH)2++ + 4.0000 H2O  =  Ru4(OH)12++++ +4.0000 H+
-        -llnl_gamma           5.5    
-        log_k           +7.1960
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Ru4(OH)12+4
+
+4 Ru(OH)2+2 + 4 H2O = Ru4(OH)12+4 + 4 H+
+        -llnl_gamma 5.5
+        log_k 7.196
+	-delta_H 0 # Not possible to calculate enthalpy of reaction Ru4(OH)12+4
 #	Enthalpy of formation:	-0 kcal/mol
- 
-1.0000 Ru++ + 1.0000 Cl-  =  RuCl+
-        -llnl_gamma           4.0    
-        log_k           -0.4887
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	RuCl+
+
+Ru+2 + Cl- = RuCl+
+        -llnl_gamma 4
+        log_k -0.4887
+	-delta_H 0 # Not possible to calculate enthalpy of reaction RuCl+
 #	Enthalpy of formation:	-0 kcal/mol
- 
-1.0000 Ru+++ + 1.0000 Cl-  =  RuCl++
-        -llnl_gamma           4.5    
-        log_k           +2.1742
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	RuCl+2
+
+Ru+3 + Cl- = RuCl+2
+        -llnl_gamma 4.5
+        log_k 2.1742
+	-delta_H 0 # Not possible to calculate enthalpy of reaction RuCl+2
 #	Enthalpy of formation:	-0 kcal/mol
- 
-4.0000 Cl- + 1.0000 Ru+++  =  RuCl4-
-        -llnl_gamma           4.0    
-        log_k           +4.1418
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	RuCl4-
+
+4 Cl- + Ru+3 = RuCl4-
+        -llnl_gamma 4
+        log_k 4.1418
+	-delta_H 0 # Not possible to calculate enthalpy of reaction RuCl4-
 #	Enthalpy of formation:	-0 kcal/mol
- 
-5.0000 Cl- + 1.0000 Ru+++  =  RuCl5--
-        -llnl_gamma           4.0    
-        log_k           +3.8457
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	RuCl5-2
+
+5 Cl- + Ru+3 = RuCl5-2
+        -llnl_gamma 4
+        log_k 3.8457
+	-delta_H 0 # Not possible to calculate enthalpy of reaction RuCl5-2
 #	Enthalpy of formation:	-0 kcal/mol
- 
-6.0000 Cl- + 1.0000 Ru+++  =  RuCl6---
-        -llnl_gamma           4.0    
-        log_k           +3.4446
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	RuCl6-3
+
+6 Cl- + Ru+3 = RuCl6-3
+        -llnl_gamma 4
+        log_k 3.4446
+	-delta_H 0 # Not possible to calculate enthalpy of reaction RuCl6-3
 #	Enthalpy of formation:	-0 kcal/mol
- 
-1.0000 Ru+++ + 1.0000 H2O  =  RuOH++ +1.0000 H+
-        -llnl_gamma           4.5    
-        log_k           -2.2392
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	RuOH+2
+
+Ru+3 + H2O = RuOH+2 + H+
+        -llnl_gamma 4.5
+        log_k -2.2392
+	-delta_H 0 # Not possible to calculate enthalpy of reaction RuOH+2
 #	Enthalpy of formation:	-0 kcal/mol
- 
-1.0000 SO4-- + 1.0000 Ru++  =  RuSO4
-        -llnl_gamma           3.0    
-        log_k           +2.3547
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	RuSO4
+
+SO4-2 + Ru+2 = RuSO4
+        -llnl_gamma 3
+        log_k 2.3547
+	-delta_H 0 # Not possible to calculate enthalpy of reaction RuSO4
 #	Enthalpy of formation:	-0 kcal/mol
- 
-1.0000 SO4-- + 1.0000 Ru+++  =  RuSO4+
-        -llnl_gamma           4.0    
-        log_k           +1.9518
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	RuSO4+
+
+SO4-2 + Ru+3 = RuSO4+
+        -llnl_gamma 4
+        log_k 1.9518
+	-delta_H 0 # Not possible to calculate enthalpy of reaction RuSO4+
 #	Enthalpy of formation:	-0 kcal/mol
- 
-1.0000 HS-  =  S-- +1.0000 H+
-        -llnl_gamma           5.0    
-        log_k           -12.9351
-	-delta_H	49.0364	kJ/mol	# Calculated enthalpy of reaction	S-2
+
+HS- = S-2 + H+
+        -llnl_gamma 5
+        log_k -12.9351
+	-delta_H 49.0364 kJ/mol # Calculated enthalpy of reaction S-2
 #	Enthalpy of formation:	32.928 kJ/mol
-        -analytic 9.7756e+001 3.2913e-002 -5.0784e+003 -4.1812e+001 -7.9273e+001
+        -analytic 9.7756e+1 3.2913e-2 -5.0784e+3 -4.1812e+1 -7.9273e+1
 #       -Range:  0-300
 
-2.0000 H+  + 2.0000 SO3--  = S2O5--  + H2O
-        -llnl_gamma           4.0    
-        log_k           9.5934
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	S2O5-2
+2 H+ + 2 SO3-2 = S2O5-2 + H2O
+        -llnl_gamma 4
+        log_k 9.5934
+	-delta_H 0 # Not possible to calculate enthalpy of reaction S2O5-2
 #	Enthalpy of formation:	-0 kcal/mol
-        -analytic 0.12262E+03    0.62883E-01   -0.18005E+04   -0.50798E+02   -0.28132E+02
+        -analytic 0.12262E+3 0.62883E-1 -0.18005E+4 -0.50798E+2 -0.28132E+2
 #       -Range:  0-300
 
-2.0000 H+ + 1.0000 SO3--  =  SO2 +1.0000 H2O
-        -llnl_gamma           3.0    
-        log_k           +9.0656
-	-delta_H	26.7316	kJ/mol	# Calculated enthalpy of reaction	SO2
+2 H+ + SO3-2 = SO2 + H2O
+        -llnl_gamma 3
+        log_k 9.0656
+	-delta_H 26.7316 kJ/mol # Calculated enthalpy of reaction SO2
 #	Enthalpy of formation:	-77.194 kcal/mol
-        -analytic 9.4048e+001 6.2127e-002 -1.1072e+003 -4.0310e+001 -1.7305e+001
+        -analytic 9.4048e+1 6.2127e-2 -1.1072e+3 -4.031e+1 -1.7305e+1
 #       -Range:  0-300
 
-1.0000 Sb(OH)3 + 1.0000 H+  =  Sb(OH)2+ +1.0000 H2O
-        -llnl_gamma           4.0    
-        log_k           +1.4900
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Sb(OH)2+
+Sb(OH)3 + H+ = Sb(OH)2+ + H2O
+        -llnl_gamma 4
+        log_k 1.49
+	-delta_H 0 # Not possible to calculate enthalpy of reaction Sb(OH)2+
 #	Enthalpy of formation:	-0 kcal/mol
- 
-        -analytic -4.9192e+000 -1.6439e-004 1.4777e+003 6.0724e-001 2.3059e+001
+
+        -analytic -4.9192e+0 -1.6439e-4 1.4777e+3 6.0724e-1 2.3059e+1
 #       -Range:  0-300
 
-1.0000 Sb(OH)3 + 1.0000 H+ + 1.0000 F-  =  Sb(OH)2F +1.0000 H2O
-        -llnl_gamma           3.0    
-        log_k           +7.1700
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Sb(OH)2F
+Sb(OH)3 + H+ + F- = Sb(OH)2F + H2O
+        -llnl_gamma 3
+        log_k 7.17
+	-delta_H 0 # Not possible to calculate enthalpy of reaction Sb(OH)2F
 #	Enthalpy of formation:	-0 kcal/mol
- 
-        -analytic -1.6961e+002 5.7364e-002 2.7207e+004 3.7969e+001 -2.2834e+006
+
+        -analytic -1.6961e+2 5.7364e-2 2.7207e+4 3.7969e+1 -2.2834e+6
 #       -Range:  0-300
 
-1.0000 Sb(OH)3 + 1.0000 H2O  =  Sb(OH)4- +1.0000 H+
-        -llnl_gamma           4.0    
-        log_k           -11.92
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Sb(OH)4-
+Sb(OH)3 + H2O = Sb(OH)4- + H+
+        -llnl_gamma 4
+        log_k -11.92
+	-delta_H 0 # Not possible to calculate enthalpy of reaction Sb(OH)4-
 #	Enthalpy of formation:	-0 kcal/mol
- 
-        -analytic 4.9839e+001 -6.7112e-003 -4.8976e+003 -1.7138e+001 -8.3725e+004
+
+        -analytic 4.9839e+1 -6.7112e-3 -4.8976e+3 -1.7138e+1 -8.3725e+4
 #       -Range:  0-300
 
-4.0000 HS- + 2.0000 Sb(OH)3 + 2.0000 H+  =  Sb2S4-- +6.0000 H2O
-        -llnl_gamma           4.0    
-        log_k           +39.1100
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Sb2S4-2
+4 HS- + 2 Sb(OH)3 + 2 H+ = Sb2S4-2 + 6 H2O
+        -llnl_gamma 4
+        log_k 39.11
+	-delta_H 0 # Not possible to calculate enthalpy of reaction Sb2S4-2
 #	Enthalpy of formation:	-0 kcal/mol
- 
-        -analytic 1.7631e+002 8.3686e-002 9.7091e+003 -7.8605e+001 1.5145e+002
+
+        -analytic 1.7631e+2 8.3686e-2 9.7091e+3 -7.8605e+1 1.5145e+2
 #       -Range:  0-300
 
-4.0000 Cl- + 3.0000 H+ + 1.0000 Sb(OH)3  =  SbCl4- +3.0000 H2O
-        -llnl_gamma           4.0    
-        log_k           +3.0720
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	SbCl4-
+4 Cl- + 3 H+ + Sb(OH)3 = SbCl4- + 3 H2O
+        -llnl_gamma 4
+        log_k 3.072
+	-delta_H 0 # Not possible to calculate enthalpy of reaction SbCl4-
 #	Enthalpy of formation:	-0 kcal/mol
- 
-2.0000 HAcetate + 1.0000 Sc+++  =  Sc(Acetate)2+ +2.0000 H+
-        -llnl_gamma           4.0    
-        log_k           -3.7237
-	-delta_H	-43.1789	kJ/mol	# Calculated enthalpy of reaction	Sc(Acetate)2+
+
+2 HAcetate + Sc+3 = Sc(Acetate)2+ + 2 H+
+        -llnl_gamma 4
+        log_k -3.7237
+	-delta_H -43.1789 kJ/mol # Calculated enthalpy of reaction Sc(Acetate)2+
 #	Enthalpy of formation:	-389.32 kcal/mol
-        -analytic -4.1862e+001 -3.9443e-005 2.1444e+002 1.2616e+001 5.5442e+005
+        -analytic -4.1862e+1 -3.9443e-5 2.1444e+2 1.2616e+1 5.5442e+5
 #       -Range:  0-300
 
-3.0000 HAcetate + 1.0000 Sc+++  =  Sc(Acetate)3 +3.0000 H+
-        -llnl_gamma           3.0    
-        log_k           -6.6777
-	-delta_H	-70.0402	kJ/mol	# Calculated enthalpy of reaction	Sc(Acetate)3
+3 HAcetate + Sc+3 = Sc(Acetate)3 + 3 H+
+        -llnl_gamma 3
+        log_k -6.6777
+	-delta_H -70.0402 kJ/mol # Calculated enthalpy of reaction Sc(Acetate)3
 #	Enthalpy of formation:	-511.84 kcal/mol
-        -analytic -5.2525e+001 1.6181e-003 7.5022e+002 1.3988e+001 7.3540e+005
+        -analytic -5.2525e+1 1.6181e-3 7.5022e+2 1.3988e+1 7.354e+5
 #       -Range:  0-300
 
-1.0000 Sc+++ + 1.0000 HAcetate  =  ScAcetate++ +1.0000 H+
-        -llnl_gamma           4.5    
-        log_k           -1.4294
-	-delta_H	-21.7568	kJ/mol	# Calculated enthalpy of reaction	ScAcetate+2
+Sc+3 + HAcetate = ScAcetate+2 + H+
+        -llnl_gamma 4.5
+        log_k -1.4294
+	-delta_H -21.7568 kJ/mol # Calculated enthalpy of reaction ScAcetate+2
 #	Enthalpy of formation:	-268.1 kcal/mol
-        -analytic -2.3400e+001 1.3144e-004 1.1125e+002 7.3527e+000 3.0025e+005
+        -analytic -2.34e+1 1.3144e-4 1.1125e+2 7.3527e+0 3.0025e+5
 #       -Range:  0-300
 
-6.0000 F- + 4.0000 H+ + 1.0000 SiO2  =  SiF6-- +2.0000 H2O
-        -llnl_gamma           4.0    
-        log_k           +26.2749
-	-delta_H	-70.9565	kJ/mol	# Calculated enthalpy of reaction	SiF6-2
+6 F- + 4 H+ + SiO2 = SiF6-2 + 2 H2O
+        -llnl_gamma 4
+        log_k 26.2749
+	-delta_H -70.9565 kJ/mol # Calculated enthalpy of reaction SiF6-2
 #	Enthalpy of formation:	-571 kcal/mol
-        -analytic 2.3209e+002 1.0685e-001 5.8428e+002 -9.6798e+001 9.0486e+000
+        -analytic 2.3209e+2 1.0685e-1 5.8428e+2 -9.6798e+1 9.0486e+0
 #       -Range:  0-300
 
-2.0000 HAcetate + 1.0000 Sm+++  =  Sm(Acetate)2+ +2.0000 H+
-        -llnl_gamma           4.0    
-        log_k           -4.7132
-	-delta_H	-25.5224	kJ/mol	# Calculated enthalpy of reaction	Sm(Acetate)2+
+2 HAcetate + Sm+3 = Sm(Acetate)2+ + 2 H+
+        -llnl_gamma 4
+        log_k -4.7132
+	-delta_H -25.5224 kJ/mol # Calculated enthalpy of reaction Sm(Acetate)2+
 #	Enthalpy of formation:	-403.5 kcal/mol
-        -analytic -1.4192e+001 2.1732e-003 -1.0267e+003 2.9516e+000 4.4389e+005
+        -analytic -1.4192e+1 2.1732e-3 -1.0267e+3 2.9516e+0 4.4389e+5
 #       -Range:  0-300
 
-3.0000 HAcetate + 1.0000 Sm+++  =  Sm(Acetate)3 +3.0000 H+
-        -llnl_gamma           3.0    
-        log_k           -7.8798
-	-delta_H	-43.5554	kJ/mol	# Calculated enthalpy of reaction	Sm(Acetate)3
+3 HAcetate + Sm+3 = Sm(Acetate)3 + 3 H+
+        -llnl_gamma 3
+        log_k -7.8798
+	-delta_H -43.5554 kJ/mol # Calculated enthalpy of reaction Sm(Acetate)3
 #	Enthalpy of formation:	-523.91 kcal/mol
-        -analytic -2.0765e+001 1.1047e-003 -5.1181e+002 3.4797e+000 5.0618e+005
+        -analytic -2.0765e+1 1.1047e-3 -5.1181e+2 3.4797e+0 5.0618e+5
 #       -Range:  0-300
 
-2.0000 HCO3- + 1.0000 Sm+++  =  Sm(CO3)2- +2.0000 H+
-        -llnl_gamma           4.0    
-        log_k           -7.8576
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Sm(CO3)2-
+2 HCO3- + Sm+3 = Sm(CO3)2- + 2 H+
+        -llnl_gamma 4
+        log_k -7.8576
+	-delta_H 0 # Not possible to calculate enthalpy of reaction Sm(CO3)2-
 #	Enthalpy of formation:	-0 kcal/mol
- 
-2.0000 HPO4-- + 1.0000 Sm+++  =  Sm(HPO4)2-
-        -llnl_gamma           4.0    
-        log_k           +9.4000
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Sm(HPO4)2-
+
+2 HPO4-2 + Sm+3 = Sm(HPO4)2-
+        -llnl_gamma 4
+        log_k 9.4
+	-delta_H 0 # Not possible to calculate enthalpy of reaction Sm(HPO4)2-
 #	Enthalpy of formation:	-0 kcal/mol
- 
+
 # Redundant with SmO2-
 #4.0000 H2O + 1.0000 Sm+++  =  Sm(OH)4- +4.0000 H+
-#        -llnl_gamma           4.0    
+#        -llnl_gamma           4.0
 #        log_k           -36.8803
 #	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Sm(OH)4-
 ##	Enthalpy of formation:	-0 kcal/mol
- 
-2.0000 HPO4-- + 1.0000 Sm+++  =  Sm(PO4)2--- +2.0000 H+
-        -llnl_gamma           4.0    
-        log_k           -4.2437
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Sm(PO4)2-3
+
+2 HPO4-2 + Sm+3 = Sm(PO4)2-3 + 2 H+
+        -llnl_gamma 4
+        log_k -4.2437
+	-delta_H 0 # Not possible to calculate enthalpy of reaction Sm(PO4)2-3
 #	Enthalpy of formation:	-0 kcal/mol
- 
-2.0000 SO4-- + 1.0000 Sm+++  =  Sm(SO4)2-
-        -llnl_gamma           4.0    
-        log_k           +5.2000
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Sm(SO4)2-
+
+2 SO4-2 + Sm+3 = Sm(SO4)2-
+        -llnl_gamma 4
+        log_k 5.2
+	-delta_H 0 # Not possible to calculate enthalpy of reaction Sm(SO4)2-
 #	Enthalpy of formation:	-0 kcal/mol
- 
-1.0000 Sm+++ + 1.0000 HAcetate  =  SmAcetate++ +1.0000 H+
-        -llnl_gamma           4.5    
-        log_k           -1.9205
-	-delta_H	-13.598	kJ/mol	# Calculated enthalpy of reaction	SmAcetate+2
+
+Sm+3 + HAcetate = SmAcetate+2 + H+
+        -llnl_gamma 4.5
+        log_k -1.9205
+	-delta_H -13.598 kJ/mol # Calculated enthalpy of reaction SmAcetate+2
 #	Enthalpy of formation:	-284.55 kcal/mol
-        -analytic -1.1734e+001 1.0889e-003 -5.1061e+002 3.3317e+000 2.6395e+005
+        -analytic -1.1734e+1 1.0889e-3 -5.1061e+2 3.3317e+0 2.6395e+5
 #       -Range:  0-300
 
-1.0000 Sm+++ + 1.0000 HCO3-  =  SmCO3+ +1.0000 H+
-        -llnl_gamma           4.0    
-        log_k           -2.479
-	-delta_H	89.1108	kJ/mol	# Calculated enthalpy of reaction	SmCO3+
+Sm+3 + HCO3- = SmCO3+ + H+
+        -llnl_gamma 4
+        log_k -2.479
+	-delta_H 89.1108 kJ/mol # Calculated enthalpy of reaction SmCO3+
 #	Enthalpy of formation:	-308.8 kcal/mol
-        -analytic 2.3486e+002 5.3703e-002 -7.0193e+003 -9.2863e+001 -1.0960e+002
+        -analytic 2.3486e+2 5.3703e-2 -7.0193e+3 -9.2863e+1 -1.096e+2
 #       -Range:  0-300
 
-1.0000 Sm+++ + 1.0000 Cl-  =  SmCl++
-        -llnl_gamma           4.5    
-        log_k           +0.3086
-	-delta_H	14.3637	kJ/mol	# Calculated enthalpy of reaction	SmCl+2
+Sm+3 + Cl- = SmCl+2
+        -llnl_gamma 4.5
+        log_k 0.3086
+	-delta_H 14.3637 kJ/mol # Calculated enthalpy of reaction SmCl+2
 #	Enthalpy of formation:	-201.7 kcal/mol
-        -analytic 9.4972e+001 3.9428e-002 -2.4198e+003 -3.9718e+001 -3.7787e+001
+        -analytic 9.4972e+1 3.9428e-2 -2.4198e+3 -3.9718e+1 -3.7787e+1
 #       -Range:  0-300
 
-2.0000 Cl- + 1.0000 Sm+++  =  SmCl2+
-        -llnl_gamma           4.0    
-        log_k           -0.0425
-	-delta_H	19.9409	kJ/mol	# Calculated enthalpy of reaction	SmCl2+
+2 Cl- + Sm+3 = SmCl2+
+        -llnl_gamma 4
+        log_k -0.0425
+	-delta_H 19.9409 kJ/mol # Calculated enthalpy of reaction SmCl2+
 #	Enthalpy of formation:	-240.3 kcal/mol
-        -analytic 2.5872e+002 8.4154e-002 -7.2061e+003 -1.0493e+002 -1.1252e+002
+        -analytic 2.5872e+2 8.4154e-2 -7.2061e+3 -1.0493e+2 -1.1252e+2
 #       -Range:  0-300
 
-3.0000 Cl- + 1.0000 Sm+++  =  SmCl3
-        -llnl_gamma           3.0    
-        log_k           -0.3936
-	-delta_H	13.803	kJ/mol	# Calculated enthalpy of reaction	SmCl3
+3 Cl- + Sm+3 = SmCl3
+        -llnl_gamma 3
+        log_k -0.3936
+	-delta_H 13.803 kJ/mol # Calculated enthalpy of reaction SmCl3
 #	Enthalpy of formation:	-281.7 kcal/mol
-        -analytic 4.9535e+002 1.3520e-001 -1.4325e+004 -1.9720e+002 -2.2367e+002
+        -analytic 4.9535e+2 1.352e-1 -1.4325e+4 -1.972e+2 -2.2367e+2
 #       -Range:  0-300
 
-4.0000 Cl- + 1.0000 Sm+++  =  SmCl4-
-        -llnl_gamma           4.0    
-        log_k           -0.818
-	-delta_H	-5.30531	kJ/mol	# Calculated enthalpy of reaction	SmCl4-
+4 Cl- + Sm+3 = SmCl4-
+        -llnl_gamma 4
+        log_k -0.818
+	-delta_H -5.30531 kJ/mol # Calculated enthalpy of reaction SmCl4-
 #	Enthalpy of formation:	-326.2 kcal/mol
-        -analytic 6.0562e+002 1.4212e-001 -1.7982e+004 -2.3782e+002 -2.8077e+002
+        -analytic 6.0562e+2 1.4212e-1 -1.7982e+4 -2.3782e+2 -2.8077e+2
 #       -Range:  0-300
 
-1.0000 Sm+++ + 1.0000 F-  =  SmF++
-        -llnl_gamma           4.5    
-        log_k           +4.3687
-	-delta_H	22.8028	kJ/mol	# Calculated enthalpy of reaction	SmF+2
+Sm+3 + F- = SmF+2
+        -llnl_gamma 4.5
+        log_k 4.3687
+	-delta_H 22.8028 kJ/mol # Calculated enthalpy of reaction SmF+2
 #	Enthalpy of formation:	-239.9 kcal/mol
-        -analytic 1.1514e+002 4.3117e-002 -3.2853e+003 -4.5499e+001 -5.1297e+001
+        -analytic 1.1514e+2 4.3117e-2 -3.2853e+3 -4.5499e+1 -5.1297e+1
 #       -Range:  0-300
 
-2.0000 F- + 1.0000 Sm+++  =  SmF2+
-        -llnl_gamma           4.0    
-        log_k           +7.6379
-	-delta_H	13.8072	kJ/mol	# Calculated enthalpy of reaction	SmF2+
+2 F- + Sm+3 = SmF2+
+        -llnl_gamma 4
+        log_k 7.6379
+	-delta_H 13.8072 kJ/mol # Calculated enthalpy of reaction SmF2+
 #	Enthalpy of formation:	-322.2 kcal/mol
-        -analytic 2.8030e+002 8.8143e-002 -7.2857e+003 -1.1092e+002 -1.1377e+002
+        -analytic 2.803e+2 8.8143e-2 -7.2857e+3 -1.1092e+2 -1.1377e+2
 #       -Range:  0-300
 
-3.0000 F- + 1.0000 Sm+++  =  SmF3
-        -llnl_gamma           3.0    
-        log_k           +10.0275
-	-delta_H	-8.5772	kJ/mol	# Calculated enthalpy of reaction	SmF3
+3 F- + Sm+3 = SmF3
+        -llnl_gamma 3
+        log_k 10.0275
+	-delta_H -8.5772 kJ/mol # Calculated enthalpy of reaction SmF3
 #	Enthalpy of formation:	-407.7 kcal/mol
-        -analytic 5.2425e+002 1.4191e-001 -1.3728e+004 -2.0628e+002 -2.1436e+002
+        -analytic 5.2425e+2 1.4191e-1 -1.3728e+4 -2.0628e+2 -2.1436e+2
 #       -Range:  0-300
 
-4.0000 F- + 1.0000 Sm+++  =  SmF4-
-        -llnl_gamma           4.0    
-        log_k           +11.9773
-	-delta_H	-49.7896	kJ/mol	# Calculated enthalpy of reaction	SmF4-
+4 F- + Sm+3 = SmF4-
+        -llnl_gamma 4
+        log_k 11.9773
+	-delta_H -49.7896 kJ/mol # Calculated enthalpy of reaction SmF4-
 #	Enthalpy of formation:	-497.7 kcal/mol
-        -analytic 6.2228e+002 1.4659e-001 -1.5887e+004 -2.4275e+002 -2.4809e+002
+        -analytic 6.2228e+2 1.4659e-1 -1.5887e+4 -2.4275e+2 -2.4809e+2
 #       -Range:  0-300
 
-1.0000 Sm+++ + 1.0000 HPO4-- + 1.0000 H+  =  SmH2PO4++
-        -llnl_gamma           4.5    
-        log_k           +9.4484
-	-delta_H	-15.8364	kJ/mol	# Calculated enthalpy of reaction	SmH2PO4+2
+Sm+3 + HPO4-2 + H+ = SmH2PO4+2
+        -llnl_gamma 4.5
+        log_k 9.4484
+	-delta_H -15.8364 kJ/mol # Calculated enthalpy of reaction SmH2PO4+2
 #	Enthalpy of formation:	-477.8 kcal/mol
-        -analytic 1.2451e+002 6.4959e-002 -3.9576e+002 -5.3772e+001 -6.2124e+000
+        -analytic 1.2451e+2 6.4959e-2 -3.9576e+2 -5.3772e+1 -6.2124e+0
 #       -Range:  0-300
 
-1.0000 Sm+++ + 1.0000 HCO3-  =  SmHCO3++
-        -llnl_gamma           4.5    
-        log_k           +1.7724
-	-delta_H	9.19643	kJ/mol	# Calculated enthalpy of reaction	SmHCO3+2
+Sm+3 + HCO3- = SmHCO3+2
+        -llnl_gamma 4.5
+        log_k 1.7724
+	-delta_H 9.19643 kJ/mol # Calculated enthalpy of reaction SmHCO3+2
 #	Enthalpy of formation:	-327.9 kcal/mol
-        -analytic 5.5520e+001 3.3265e-002 -7.3142e+002 -2.4727e+001 -1.1430e+001
+        -analytic 5.552e+1 3.3265e-2 -7.3142e+2 -2.4727e+1 -1.143e+1
 #       -Range:  0-300
 
-1.0000 Sm+++ + 1.0000 HPO4--  =  SmHPO4+
-        -llnl_gamma           4.0    
-        log_k           +5.6000
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	SmHPO4+
+Sm+3 + HPO4-2 = SmHPO4+
+        -llnl_gamma 4
+        log_k 5.6
+	-delta_H 0 # Not possible to calculate enthalpy of reaction SmHPO4+
 #	Enthalpy of formation:	-0 kcal/mol
- 
-1.0000 Sm+++ + 1.0000 NO3-  =  SmNO3++
-        -llnl_gamma           4.5    
-        log_k           +0.8012
-	-delta_H	-29.1667	kJ/mol	# Calculated enthalpy of reaction	SmNO3+2
+
+Sm+3 + NO3- = SmNO3+2
+        -llnl_gamma 4.5
+        log_k 0.8012
+	-delta_H -29.1667 kJ/mol # Calculated enthalpy of reaction SmNO3+2
 #	Enthalpy of formation:	-221.6 kcal/mol
-        -analytic 3.3782e+001 2.7125e-002 1.5091e+003 -1.8632e+001 2.3537e+001
+        -analytic 3.3782e+1 2.7125e-2 1.5091e+3 -1.8632e+1 2.3537e+1
 #       -Range:  0-300
 
-1.0000 Sm+++ + 1.0000 H2O  =  SmO+ +2.0000 H+
-        -llnl_gamma           4.0    
-        log_k           -16.4837
-	-delta_H	113.039	kJ/mol	# Calculated enthalpy of reaction	SmO+
+Sm+3 + H2O = SmO+ + 2 H+
+        -llnl_gamma 4
+        log_k -16.4837
+	-delta_H 113.039 kJ/mol # Calculated enthalpy of reaction SmO+
 #	Enthalpy of formation:	-206.5 kcal/mol
-        -analytic 1.8554e+002 3.0198e-002 -1.3791e+004 -6.6588e+001 -2.1526e+002
+        -analytic 1.8554e+2 3.0198e-2 -1.3791e+4 -6.6588e+1 -2.1526e+2
 #       -Range:  0-300
 
-2.0000 H2O + 1.0000 Sm+++  =  SmO2- +4.0000 H+
-        -llnl_gamma           4.0    
-        log_k           -35.0197
-	-delta_H	285.909	kJ/mol	# Calculated enthalpy of reaction	SmO2-
+2 H2O + Sm+3 = SmO2- + 4 H+
+        -llnl_gamma 4
+        log_k -35.0197
+	-delta_H 285.909 kJ/mol # Calculated enthalpy of reaction SmO2-
 #	Enthalpy of formation:	-233.5 kcal/mol
-        -analytic 1.3508e+001 -8.3384e-003 -1.0325e+004 -1.5506e+000 -6.7392e+005
+        -analytic 1.3508e+1 -8.3384e-3 -1.0325e+4 -1.5506e+0 -6.7392e+5
 #       -Range:  0-300
 
-2.0000 H2O + 1.0000 Sm+++  =  SmO2H +3.0000 H+
-        -llnl_gamma           3.0    
-        log_k           -25.9304
-	-delta_H	226.497	kJ/mol	# Calculated enthalpy of reaction	SmO2H
+2 H2O + Sm+3 = SmO2H + 3 H+
+        -llnl_gamma 3
+        log_k -25.9304
+	-delta_H 226.497 kJ/mol # Calculated enthalpy of reaction SmO2H
 #	Enthalpy of formation:	-247.7 kcal/mol
-        -analytic 3.6882e+002 5.3761e-002 -2.4317e+004 -1.3305e+002 -3.7956e+002
+        -analytic 3.6882e+2 5.3761e-2 -2.4317e+4 -1.3305e+2 -3.7956e+2
 #       -Range:  0-300
 
-1.0000 Sm+++ + 1.0000 H2O  =  SmOH++ +1.0000 H+
-        -llnl_gamma           4.5    
-        log_k           -7.9808
-	-delta_H	79.1487	kJ/mol	# Calculated enthalpy of reaction	SmOH+2
+Sm+3 + H2O = SmOH+2 + H+
+        -llnl_gamma 4.5
+        log_k -7.9808
+	-delta_H 79.1487 kJ/mol # Calculated enthalpy of reaction SmOH+2
 #	Enthalpy of formation:	-214.6 kcal/mol
-        -analytic 6.3793e+001 1.1977e-002 -6.0852e+003 -2.2198e+001 -9.4972e+001
+        -analytic 6.3793e+1 1.1977e-2 -6.0852e+3 -2.2198e+1 -9.4972e+1
 #       -Range:  0-300
 
-1.0000 Sm+++ + 1.0000 HPO4--  =  SmPO4 +1.0000 H+
-        -llnl_gamma           3.0    
-        log_k           -0.2218
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	SmPO4
+Sm+3 + HPO4-2 = SmPO4 + H+
+        -llnl_gamma 3
+        log_k -0.2218
+	-delta_H 0 # Not possible to calculate enthalpy of reaction SmPO4
 #	Enthalpy of formation:	-0 kcal/mol
- 
-1.0000 Sm+++ + 1.0000 SO4--  =  SmSO4+
-        -llnl_gamma           4.0    
-        log_k           +3.6430
-	-delta_H	20.0832	kJ/mol	# Calculated enthalpy of reaction	SmSO4+
+
+Sm+3 + SO4-2 = SmSO4+
+        -llnl_gamma 4
+        log_k 3.643
+	-delta_H 20.0832 kJ/mol # Calculated enthalpy of reaction SmSO4+
 #	Enthalpy of formation:	-377.8 kcal/mol
-        -analytic 3.0597e+002 8.6258e-002 -9.0231e+003 -1.2032e+002 -1.4089e+002
+        -analytic 3.0597e+2 8.6258e-2 -9.0231e+3 -1.2032e+2 -1.4089e+2
 #       -Range:  0-300
 
-2.0000 H2O + 1.0000 Sn++  =  Sn(OH)2 +2.0000 H+
-        -llnl_gamma           3.0    
-        log_k           -7.9102
-	-delta_H	42.0534	kJ/mol	# Calculated enthalpy of reaction	Sn(OH)2
+2 H2O + Sn+2 = Sn(OH)2 + 2 H+
+        -llnl_gamma 3
+        log_k -7.9102
+	-delta_H 42.0534 kJ/mol # Calculated enthalpy of reaction Sn(OH)2
 #	Enthalpy of formation:	-128.683 kcal/mol
-        -analytic -3.7979e+001 -1.0893e-002 -1.2048e+003 1.5100e+001 -2.0445e+001
+        -analytic -3.7979e+1 -1.0893e-2 -1.2048e+3 1.51e+1 -2.0445e+1
 #       -Range:  0-200
 
-2.0000 H2O + 1.0000 Sn++++  =  Sn(OH)2++ +2.0000 H+
-        -llnl_gamma           4.5    
-        log_k           -0.1902
-	-delta_H	-2.02087	kJ/mol	# Calculated enthalpy of reaction	Sn(OH)2+2
+2 H2O + Sn+4 = Sn(OH)2+2 + 2 H+
+        -llnl_gamma 4.5
+        log_k -0.1902
+	-delta_H -2.02087 kJ/mol # Calculated enthalpy of reaction Sn(OH)2+2
 #	Enthalpy of formation:	-129.888 kcal/mol
-        -analytic -2.1675e+001 5.9697e-003 3.3953e+003 4.8158e+000 -3.2042e+005
+        -analytic -2.1675e+1 5.9697e-3 3.3953e+3 4.8158e+0 -3.2042e+5
 #       -Range:  0-300
 
-3.0000 H2O + 1.0000 Sn++++  =  Sn(OH)3+ +3.0000 H+
-        -llnl_gamma           4.0    
-        log_k           +0.5148
-	-delta_H	-7.59396	kJ/mol	# Calculated enthalpy of reaction	Sn(OH)3+
+3 H2O + Sn+4 = Sn(OH)3+ + 3 H+
+        -llnl_gamma 4
+        log_k 0.5148
+	-delta_H -7.59396 kJ/mol # Calculated enthalpy of reaction Sn(OH)3+
 #	Enthalpy of formation:	-199.537 kcal/mol
-        -analytic -3.3294e+001 8.8580e-003 5.3803e+003 7.4994e+000 -4.8389e+005
+        -analytic -3.3294e+1 8.858e-3 5.3803e+3 7.4994e+0 -4.8389e+5
 #       -Range:  0-300
 
-3.0000 H2O + 1.0000 Sn++  =  Sn(OH)3- +3.0000 H+
-        -llnl_gamma           4.0    
-        log_k           -17.4052
-	-delta_H	94.7007	kJ/mol	# Calculated enthalpy of reaction	Sn(OH)3-
+3 H2O + Sn+2 = Sn(OH)3- + 3 H+
+        -llnl_gamma 4
+        log_k -17.4052
+	-delta_H 94.7007 kJ/mol # Calculated enthalpy of reaction Sn(OH)3-
 #	Enthalpy of formation:	-184.417 kcal/mol
-        -analytic 1.5614e+002 1.9943e-002 -1.0700e+004 -5.8031e+001 -1.6701e+002
+        -analytic 1.5614e+2 1.9943e-2 -1.07e+4 -5.8031e+1 -1.6701e+2
 #       -Range:  0-300
 
-4.0000 H2O + 1.0000 Sn++++  =  Sn(OH)4 +4.0000 H+
-        -llnl_gamma           3.0    
-        log_k           +0.8497
-	-delta_H	-11.0583	kJ/mol	# Calculated enthalpy of reaction	Sn(OH)4
+4 H2O + Sn+4 = Sn(OH)4 + 4 H+
+        -llnl_gamma 3
+        log_k 0.8497
+	-delta_H -11.0583 kJ/mol # Calculated enthalpy of reaction Sn(OH)4
 #	Enthalpy of formation:	-268.682 kcal/mol
-        -analytic -7.9563e+001 -2.2641e-002 2.6682e+003 3.1614e+001 4.5337e+001
+        -analytic -7.9563e+1 -2.2641e-2 2.6682e+3 3.1614e+1 4.5337e+1
 #       -Range:  0-200
 
-2.0000 SO4-- + 1.0000 Sn++++  =  Sn(SO4)2
-        -llnl_gamma           3.0    
-        log_k           -0.8072
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Sn(SO4)2
+2 SO4-2 + Sn+4 = Sn(SO4)2
+        -llnl_gamma 3
+        log_k -0.8072
+	-delta_H 0 # Not possible to calculate enthalpy of reaction Sn(SO4)2
 #	Enthalpy of formation:	-0 kcal/mol
- 
-1.0000 Sn++ + 1.0000 Cl-  =  SnCl+
-        -llnl_gamma           4.0    
-        log_k           +1.0500
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	SnCl+
+
+Sn+2 + Cl- = SnCl+
+        -llnl_gamma 4
+        log_k 1.05
+	-delta_H 0 # Not possible to calculate enthalpy of reaction SnCl+
 #	Enthalpy of formation:	-0 kcal/mol
- 
-        -analytic 3.0558e+002 8.2458e-002 -8.9329e+003 -1.2088e+002 -1.3948e+002
+
+        -analytic 3.0558e+2 8.2458e-2 -8.9329e+3 -1.2088e+2 -1.3948e+2
 #       -Range:  0-300
 
-2.0000 Cl- + 1.0000 Sn++  =  SnCl2
-        -llnl_gamma           3.0    
-        log_k           +1.7100
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	SnCl2
+2 Cl- + Sn+2 = SnCl2
+        -llnl_gamma 3
+        log_k 1.71
+	-delta_H 0 # Not possible to calculate enthalpy of reaction SnCl2
 #	Enthalpy of formation:	-0 kcal/mol
- 
-        -analytic 3.6600e+002 1.0753e-001 -1.0006e+004 -1.4660e+002 -1.5624e+002
+
+        -analytic 3.66e+2 1.0753e-1 -1.0006e+4 -1.466e+2 -1.5624e+2
 #       -Range:  0-300
 
-3.0000 Cl- + 1.0000 Sn++  =  SnCl3-
-        -llnl_gamma           4.0    
-        log_k           +1.6900
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	SnCl3-
+3 Cl- + Sn+2 = SnCl3-
+        -llnl_gamma 4
+        log_k 1.69
+	-delta_H 0 # Not possible to calculate enthalpy of reaction SnCl3-
 #	Enthalpy of formation:	-0 kcal/mol
- 
-        -analytic 3.6019e+002 1.0602e-001 -1.0337e+004 -1.4363e+002 -1.6141e+002
+
+        -analytic 3.6019e+2 1.0602e-1 -1.0337e+4 -1.4363e+2 -1.6141e+2
 #       -Range:  0-300
 
-1.0000 Sn++ + 1.0000 F-  =  SnF+
-        -llnl_gamma           4.0    
-        log_k           +4.0800
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	SnF+
+Sn+2 + F- = SnF+
+        -llnl_gamma 4
+        log_k 4.08
+	-delta_H 0 # Not possible to calculate enthalpy of reaction SnF+
 #	Enthalpy of formation:	-0 kcal/mol
- 
-        -analytic 3.0020e+002 7.5485e-002 -8.4231e+003 -1.1734e+002 -1.3152e+002
+
+        -analytic 3.002e+2 7.5485e-2 -8.4231e+3 -1.1734e+2 -1.3152e+2
 #       -Range:  0-300
 
-2.0000 F- + 1.0000 Sn++  =  SnF2
-        -llnl_gamma           3.0    
-        log_k           +6.6800
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	SnF2
+2 F- + Sn+2 = SnF2
+        -llnl_gamma 3
+        log_k 6.68
+	-delta_H 0 # Not possible to calculate enthalpy of reaction SnF2
 #	Enthalpy of formation:	-0 kcal/mol
- 
-        -analytic 4.1241e+002 1.0988e-001 -1.1151e+004 -1.6207e+002 -1.7413e+002
+
+        -analytic 4.1241e+2 1.0988e-1 -1.1151e+4 -1.6207e+2 -1.7413e+2
 #       -Range:  0-300
 
-3.0000 F- + 1.0000 Sn++  =  SnF3-
-        -llnl_gamma           4.0    
-        log_k           +9.4600
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	SnF3-
+3 F- + Sn+2 = SnF3-
+        -llnl_gamma 4
+        log_k 9.46
+	-delta_H 0 # Not possible to calculate enthalpy of reaction SnF3-
 #	Enthalpy of formation:	-0 kcal/mol
- 
-        -analytic 4.1793e+002 1.0898e-001 -1.1402e+004 -1.6273e+002 -1.7803e+002
+
+        -analytic 4.1793e+2 1.0898e-1 -1.1402e+4 -1.6273e+2 -1.7803e+2
 #       -Range:  0-300
 
-1.0000 Sn++ + 1.0000 H2O  =  SnOH+ +1.0000 H+
-        -llnl_gamma           4.0    
-        log_k           -3.9851
-	-delta_H	21.2045	kJ/mol	# Calculated enthalpy of reaction	SnOH+
+Sn+2 + H2O = SnOH+ + H+
+        -llnl_gamma 4
+        log_k -3.9851
+	-delta_H 21.2045 kJ/mol # Calculated enthalpy of reaction SnOH+
 #	Enthalpy of formation:	-65.349 kcal/mol
-        -analytic 7.7253e+001 1.9149e-002 -3.3745e+003 -3.0560e+001 -5.2679e+001
+        -analytic 7.7253e+1 1.9149e-2 -3.3745e+3 -3.056e+1 -5.2679e+1
 #       -Range:  0-300
 
-1.0000 Sn++++ + 1.0000 H2O  =  SnOH+++ +1.0000 H+
-        -llnl_gamma           5.0    
-        log_k           +0.6049
-	-delta_H	-5.00406	kJ/mol	# Calculated enthalpy of reaction	SnOH+3
+Sn+4 + H2O = SnOH+3 + H+
+        -llnl_gamma 5
+        log_k 0.6049
+	-delta_H -5.00406 kJ/mol # Calculated enthalpy of reaction SnOH+3
 #	Enthalpy of formation:	-62.284 kcal/mol
-        -analytic -1.1548e+001 2.8878e-003 1.9476e+003 2.6622e+000 -1.6274e+005
+        -analytic -1.1548e+1 2.8878e-3 1.9476e+3 2.6622e+0 -1.6274e+5
 #       -Range:  0-300
 
-1.0000 Sn++++ + 1.0000 SO4--  =  SnSO4++
-        -llnl_gamma           4.5    
-        log_k           -3.1094
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	SnSO4+2
+Sn+4 + SO4-2 = SnSO4+2
+        -llnl_gamma 4.5
+        log_k -3.1094
+	-delta_H 0 # Not possible to calculate enthalpy of reaction SnSO4+2
 #	Enthalpy of formation:	-0 kcal/mol
- 
-2.0000 HAcetate + 1.0000 Sr++  =  Sr(Acetate)2 +2.0000 H+
-        -llnl_gamma           3.0    
-        log_k           -7.8212
-	-delta_H	0.54392	kJ/mol	# Calculated enthalpy of reaction	Sr(Acetate)2
+
+2 HAcetate + Sr+2 = Sr(Acetate)2 + 2 H+
+        -llnl_gamma 3
+        log_k -7.8212
+	-delta_H 0.54392 kJ/mol # Calculated enthalpy of reaction Sr(Acetate)2
 #	Enthalpy of formation:	-363.74 kcal/mol
-        -analytic 1.2965e+001 4.7082e-003 -5.2538e+003 -5.2337e+000 7.4721e+005
+        -analytic 1.2965e+1 4.7082e-3 -5.2538e+3 -5.2337e+0 7.4721e+5
 #       -Range:  0-300
 
-1.0000 Sr++ + 1.0000 HAcetate  =  SrAcetate+ +1.0000 H+
-        -llnl_gamma           4.0    
-        log_k           -3.6724
-	-delta_H	2.3012	kJ/mol	# Calculated enthalpy of reaction	SrAcetate+
+Sr+2 + HAcetate = SrAcetate+ + H+
+        -llnl_gamma 4
+        log_k -3.6724
+	-delta_H 2.3012 kJ/mol # Calculated enthalpy of reaction SrAcetate+
 #	Enthalpy of formation:	-247.22 kcal/mol
-        -analytic -1.4301e+001 1.2481e-003 -7.5690e+002 4.2760e+000 1.9800e+005
+        -analytic -1.4301e+1 1.2481e-3 -7.569e+2 4.276e+0 1.98e+5
 #       -Range:  0-300
 
-1.0000 Sr++ + 1.0000 HCO3-  =  SrCO3 +1.0000 H+
-        -llnl_gamma           3.0    
-        log_k           -7.4635
-	-delta_H	33.2544	kJ/mol	# Calculated enthalpy of reaction	SrCO3
+Sr+2 + HCO3- = SrCO3 + H+
+        -llnl_gamma 3
+        log_k -7.4635
+	-delta_H 33.2544 kJ/mol # Calculated enthalpy of reaction SrCO3
 #	Enthalpy of formation:	-288.62 kcal/mol
-        -analytic 2.2303e+002 5.2582e-002 -8.4861e+003 -8.7975e+001 -1.3248e+002
+        -analytic 2.2303e+2 5.2582e-2 -8.4861e+3 -8.7975e+1 -1.3248e+2
 #       -Range:  0-300
 
-1.0000 Sr++ + 1.0000 Cl-  =  SrCl+
-        -llnl_gamma           4.0    
-        log_k           -0.2485
-	-delta_H	7.58559	kJ/mol	# Calculated enthalpy of reaction	SrCl+
+Sr+2 + Cl- = SrCl+
+        -llnl_gamma 4
+        log_k -0.2485
+	-delta_H 7.58559 kJ/mol # Calculated enthalpy of reaction SrCl+
 #	Enthalpy of formation:	-169.79 kcal/mol
-        -analytic 9.4568e+001 3.9042e-002 -2.1458e+003 -4.0105e+001 -3.3511e+001
+        -analytic 9.4568e+1 3.9042e-2 -2.1458e+3 -4.0105e+1 -3.3511e+1
 #       -Range:  0-300
 
-1.0000 Sr++ + 1.0000 F-  =  SrF+
-        -llnl_gamma           4.0    
-        log_k           +0.1393
-	-delta_H	4.8116	kJ/mol	# Calculated enthalpy of reaction	SrF+
+Sr+2 + F- = SrF+
+        -llnl_gamma 4
+        log_k 0.1393
+	-delta_H 4.8116 kJ/mol # Calculated enthalpy of reaction SrF+
 #	Enthalpy of formation:	-210.67 kcal/mol
-        -analytic 9.0295e+001 3.7609e-002 -1.9012e+003 -3.8379e+001 -2.9693e+001
+        -analytic 9.0295e+1 3.7609e-2 -1.9012e+3 -3.8379e+1 -2.9693e+1
 #       -Range:  0-300
 
-1.0000 Sr++ + 1.0000 HPO4-- + 1.0000 H+  =  SrH2PO4+
-        -llnl_gamma           4.0    
-        log_k           +0.7300
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	SrH2PO4+
+Sr+2 + HPO4-2 + H+ = SrH2PO4+
+        -llnl_gamma 4
+        log_k 0.73
+	-delta_H 0 # Not possible to calculate enthalpy of reaction SrH2PO4+
 #	Enthalpy of formation:	-0 kcal/mol
- 
-1.0000 Sr++ + 1.0000 HPO4--  =  SrHPO4
-        -llnl_gamma           3.0    
-        log_k           +2.0600
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	SrHPO4
+
+Sr+2 + HPO4-2 = SrHPO4
+        -llnl_gamma 3
+        log_k 2.06
+	-delta_H 0 # Not possible to calculate enthalpy of reaction SrHPO4
 #	Enthalpy of formation:	-0 kcal/mol
- 
-1.0000 Sr++ + 1.0000 NO3-  =  SrNO3+
-        -llnl_gamma           4.0    
-        log_k           +0.8000
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	SrNO3+
+
+Sr+2 + NO3- = SrNO3+
+        -llnl_gamma 4
+        log_k 0.8
+	-delta_H 0 # Not possible to calculate enthalpy of reaction SrNO3+
 #	Enthalpy of formation:	-0 kcal/mol
- 
-1.0000 Sr++ + 1.0000 H2O  =  SrOH+ +1.0000 H+
-        -llnl_gamma           4.0    
-        log_k           -13.29
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	SrOH+
+
+Sr+2 + H2O = SrOH+ + H+
+        -llnl_gamma 4
+        log_k -13.29
+	-delta_H 0 # Not possible to calculate enthalpy of reaction SrOH+
 #	Enthalpy of formation:	-0 kcal/mol
- 
-2.0000 HPO4-- + 1.0000 Sr++  =  SrP2O7-- +1.0000 H2O
-        -llnl_gamma           4.0    
-        log_k           +1.6537
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	SrP2O7-2
+
+2 HPO4-2 + Sr+2 = SrP2O7-2 + H2O
+        -llnl_gamma 4
+        log_k 1.6537
+	-delta_H 0 # Not possible to calculate enthalpy of reaction SrP2O7-2
 #	Enthalpy of formation:	-0 kcal/mol
- 
-1.0000 Sr++ + 1.0000 SO4--  =  SrSO4
-        -llnl_gamma           3.0    
-        log_k           +2.3000
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	SrSO4
+
+Sr+2 + SO4-2 = SrSO4
+        -llnl_gamma 3
+        log_k 2.3
+	-delta_H 0 # Not possible to calculate enthalpy of reaction SrSO4
 #	Enthalpy of formation:	-0 kcal/mol
- 
-2.0000 HAcetate + 1.0000 Tb+++  =  Tb(Acetate)2+ +2.0000 H+
-        -llnl_gamma           4.0    
-        log_k           -4.9625
-	-delta_H	-27.9491	kJ/mol	# Calculated enthalpy of reaction	Tb(Acetate)2+
+
+2 HAcetate + Tb+3 = Tb(Acetate)2+ + 2 H+
+        -llnl_gamma 4
+        log_k -4.9625
+	-delta_H -27.9491 kJ/mol # Calculated enthalpy of reaction Tb(Acetate)2+
 #	Enthalpy of formation:	-405.78 kcal/mol
-        -analytic -2.3910e+001 1.3433e-003 -8.0800e+002 6.3895e+000 4.8619e+005
+        -analytic -2.391e+1 1.3433e-3 -8.08e+2 6.3895e+0 4.8619e+5
 #       -Range:  0-300
 
-3.0000 HAcetate + 1.0000 Tb+++  =  Tb(Acetate)3 +3.0000 H+
-        -llnl_gamma           3.0    
-        log_k           -8.3489
-	-delta_H	-47.1537	kJ/mol	# Calculated enthalpy of reaction	Tb(Acetate)3
+3 HAcetate + Tb+3 = Tb(Acetate)3 + 3 H+
+        -llnl_gamma 3
+        log_k -8.3489
+	-delta_H -47.1537 kJ/mol # Calculated enthalpy of reaction Tb(Acetate)3
 #	Enthalpy of formation:	-526.47 kcal/mol
-        -analytic -1.0762e+001 4.2361e-003 -1.5620e+003 -3.9317e-001 6.5745e+005
+        -analytic -1.0762e+1 4.2361e-3 -1.562e+3 -3.9317e-1 6.5745e+5
 #       -Range:  0-300
 
-2.0000 HCO3- + 1.0000 Tb+++  =  Tb(CO3)2- +2.0000 H+
-        -llnl_gamma           4.0    
-        log_k           -7.5576
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Tb(CO3)2-
+2 HCO3- + Tb+3 = Tb(CO3)2- + 2 H+
+        -llnl_gamma 4
+        log_k -7.5576
+	-delta_H 0 # Not possible to calculate enthalpy of reaction Tb(CO3)2-
 #	Enthalpy of formation:	-0 kcal/mol
- 
-2.0000 HPO4-- + 1.0000 Tb+++  =  Tb(HPO4)2-
-        -llnl_gamma           4.0    
-        log_k           +9.7000
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Tb(HPO4)2-
+
+2 HPO4-2 + Tb+3 = Tb(HPO4)2-
+        -llnl_gamma 4
+        log_k 9.7
+	-delta_H 0 # Not possible to calculate enthalpy of reaction Tb(HPO4)2-
 #	Enthalpy of formation:	-0 kcal/mol
- 
-2.0000 HPO4-- + 1.0000 Tb+++  =  Tb(PO4)2--- +2.0000 H+
-        -llnl_gamma           4.0    
-        log_k           -3.6437
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Tb(PO4)2-3
+
+2 HPO4-2 + Tb+3 = Tb(PO4)2-3 + 2 H+
+        -llnl_gamma 4
+        log_k -3.6437
+	-delta_H 0 # Not possible to calculate enthalpy of reaction Tb(PO4)2-3
 #	Enthalpy of formation:	-0 kcal/mol
- 
-2.0000 SO4-- + 1.0000 Tb+++  =  Tb(SO4)2-
-        -llnl_gamma           4.0    
-        log_k           +5.0000
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Tb(SO4)2-
+
+2 SO4-2 + Tb+3 = Tb(SO4)2-
+        -llnl_gamma 4
+        log_k 5
+	-delta_H 0 # Not possible to calculate enthalpy of reaction Tb(SO4)2-
 #	Enthalpy of formation:	-0 kcal/mol
- 
-1.0000 Tb+++ + 1.0000 HAcetate  =  TbAcetate++ +1.0000 H+
-        -llnl_gamma           4.5    
-        log_k           -2.1037
-	-delta_H	-14.2256	kJ/mol	# Calculated enthalpy of reaction	TbAcetate+2
+
+Tb+3 + HAcetate = TbAcetate+2 + H+
+        -llnl_gamma 4.5
+        log_k -2.1037
+	-delta_H -14.2256 kJ/mol # Calculated enthalpy of reaction TbAcetate+2
 #	Enthalpy of formation:	-286.4 kcal/mol
-        -analytic -1.6817e+001 6.4290e-004 -3.4442e+002 5.0994e+000 2.7304e+005
+        -analytic -1.6817e+1 6.429e-4 -3.4442e+2 5.0994e+0 2.7304e+5
 #       -Range:  0-300
 
-1.0000 Tb+++ + 1.0000 HCO3-  =  TbCO3+ +1.0000 H+
-        -llnl_gamma           4.0    
-        log_k           -2.4057
-	-delta_H	89.5292	kJ/mol	# Calculated enthalpy of reaction	TbCO3+
+Tb+3 + HCO3- = TbCO3+ + H+
+        -llnl_gamma 4
+        log_k -2.4057
+	-delta_H 89.5292 kJ/mol # Calculated enthalpy of reaction TbCO3+
 #	Enthalpy of formation:	-310.4 kcal/mol
-        -analytic 2.2347e+002 5.4185e-002 -6.4127e+003 -8.9112e+001 -1.0013e+002
+        -analytic 2.2347e+2 5.4185e-2 -6.4127e+3 -8.9112e+1 -1.0013e+2
 #       -Range:  0-300
 
-1.0000 Tb+++ + 1.0000 Cl-  =  TbCl++
-        -llnl_gamma           4.5    
-        log_k           +0.2353
-	-delta_H	13.9453	kJ/mol	# Calculated enthalpy of reaction	TbCl+2
+Tb+3 + Cl- = TbCl+2
+        -llnl_gamma 4.5
+        log_k 0.2353
+	-delta_H 13.9453 kJ/mol # Calculated enthalpy of reaction TbCl+2
 #	Enthalpy of formation:	-203.5 kcal/mol
-        -analytic 7.1095e+001 3.7367e-002 -1.4676e+003 -3.1140e+001 -2.2921e+001
+        -analytic 7.1095e+1 3.7367e-2 -1.4676e+3 -3.114e+1 -2.2921e+1
 #       -Range:  0-300
 
-2.0000 Cl- + 1.0000 Tb+++  =  TbCl2+
-        -llnl_gamma           4.0    
-        log_k           -0.0425
-	-delta_H	18.2673	kJ/mol	# Calculated enthalpy of reaction	TbCl2+
+2 Cl- + Tb+3 = TbCl2+
+        -llnl_gamma 4
+        log_k -0.0425
+	-delta_H 18.2673 kJ/mol # Calculated enthalpy of reaction TbCl2+
 #	Enthalpy of formation:	-242.4 kcal/mol
-        -analytic 2.0699e+002 7.9609e-002 -5.0958e+003 -8.6337e+001 -7.9576e+001
+        -analytic 2.0699e+2 7.9609e-2 -5.0958e+3 -8.6337e+1 -7.9576e+1
 #       -Range:  0-300
 
-3.0000 Cl- + 1.0000 Tb+++  =  TbCl3
-        -llnl_gamma           3.0    
-        log_k           -0.4669
-	-delta_H	10.0374	kJ/mol	# Calculated enthalpy of reaction	TbCl3
+3 Cl- + Tb+3 = TbCl3
+        -llnl_gamma 3
+        log_k -0.4669
+	-delta_H 10.0374 kJ/mol # Calculated enthalpy of reaction TbCl3
 #	Enthalpy of formation:	-284.3 kcal/mol
-        -analytic 4.0764e+002 1.2809e-001 -1.0704e+004 -1.6583e+002 -1.6715e+002
+        -analytic 4.0764e+2 1.2809e-1 -1.0704e+4 -1.6583e+2 -1.6715e+2
 #       -Range:  0-300
 
-4.0000 Cl- + 1.0000 Tb+++  =  TbCl4-
-        -llnl_gamma           4.0    
-        log_k           -0.8913
-	-delta_H	-11.5813	kJ/mol	# Calculated enthalpy of reaction	TbCl4-
+4 Cl- + Tb+3 = TbCl4-
+        -llnl_gamma 4
+        log_k -0.8913
+	-delta_H -11.5813 kJ/mol # Calculated enthalpy of reaction TbCl4-
 #	Enthalpy of formation:	-329.4 kcal/mol
-        -analytic 4.6247e+002 1.2926e-001 -1.2117e+004 -1.8639e+002 -1.8921e+002
+        -analytic 4.6247e+2 1.2926e-1 -1.2117e+4 -1.8639e+2 -1.8921e+2
 #       -Range:  0-300
 
-1.0000 Tb+++ + 1.0000 F-  =  TbF++
-        -llnl_gamma           4.5    
-        log_k           +4.6619
-	-delta_H	22.8028	kJ/mol	# Calculated enthalpy of reaction	TbF+2
+Tb+3 + F- = TbF+2
+        -llnl_gamma 4.5
+        log_k 4.6619
+	-delta_H 22.8028 kJ/mol # Calculated enthalpy of reaction TbF+2
 #	Enthalpy of formation:	-241.6 kcal/mol
-        -analytic 9.2579e+001 4.1327e-002 -2.3647e+003 -3.7293e+001 -3.6927e+001
+        -analytic 9.2579e+1 4.1327e-2 -2.3647e+3 -3.7293e+1 -3.6927e+1
 #       -Range:  0-300
 
-2.0000 F- + 1.0000 Tb+++  =  TbF2+
-        -llnl_gamma           4.0    
-        log_k           +8.1510
-	-delta_H	12.1336	kJ/mol	# Calculated enthalpy of reaction	TbF2+
+2 F- + Tb+3 = TbF2+
+        -llnl_gamma 4
+        log_k 8.151
+	-delta_H 12.1336 kJ/mol # Calculated enthalpy of reaction TbF2+
 #	Enthalpy of formation:	-324.3 kcal/mol
-        -analytic 2.3100e+002 8.4094e-002 -5.2548e+003 -9.3051e+001 -8.2065e+001
+        -analytic 2.31e+2 8.4094e-2 -5.2548e+3 -9.3051e+1 -8.2065e+1
 #       -Range:  0-300
 
-3.0000 F- + 1.0000 Tb+++  =  TbF3
-        -llnl_gamma           3.0    
-        log_k           +10.6872
-	-delta_H	-11.9244	kJ/mol	# Calculated enthalpy of reaction	TbF3
+3 F- + Tb+3 = TbF3
+        -llnl_gamma 3
+        log_k 10.6872
+	-delta_H -11.9244 kJ/mol # Calculated enthalpy of reaction TbF3
 #	Enthalpy of formation:	-410.2 kcal/mol
-        -analytic 4.3730e+002 1.3479e-001 -1.0128e+004 -1.7489e+002 -1.5817e+002
+        -analytic 4.373e+2 1.3479e-1 -1.0128e+4 -1.7489e+2 -1.5817e+2
 #       -Range:  0-300
 
-4.0000 F- + 1.0000 Tb+++  =  TbF4-
-        -llnl_gamma           4.0    
-        log_k           +12.7836
-	-delta_H	-56.0656	kJ/mol	# Calculated enthalpy of reaction	TbF4-
+4 F- + Tb+3 = TbF4-
+        -llnl_gamma 4
+        log_k 12.7836
+	-delta_H -56.0656 kJ/mol # Calculated enthalpy of reaction TbF4-
 #	Enthalpy of formation:	-500.9 kcal/mol
-        -analytic 4.8546e+002 1.3511e-001 -1.0189e+004 -1.9347e+002 -1.5913e+002
+        -analytic 4.8546e+2 1.3511e-1 -1.0189e+4 -1.9347e+2 -1.5913e+2
 #       -Range:  0-300
 
-1.0000 Tb+++ + 1.0000 HPO4-- + 1.0000 H+  =  TbH2PO4++
-        -llnl_gamma           4.5    
-        log_k           +9.3751
-	-delta_H	-17.51	kJ/mol	# Calculated enthalpy of reaction	TbH2PO4+2
+Tb+3 + HPO4-2 + H+ = TbH2PO4+2
+        -llnl_gamma 4.5
+        log_k 9.3751
+	-delta_H -17.51 kJ/mol # Calculated enthalpy of reaction TbH2PO4+2
 #	Enthalpy of formation:	-479.9 kcal/mol
-        -analytic 1.0042e+002 6.2886e-002 6.0975e+002 -4.5178e+001 9.4847e+000
+        -analytic 1.0042e+2 6.2886e-2 6.0975e+2 -4.5178e+1 9.4847e+0
 #       -Range:  0-300
 
-1.0000 Tb+++ + 1.0000 HCO3-  =  TbHCO3++
-        -llnl_gamma           4.5    
-        log_k           +1.6991
-	-delta_H	-14.6524	kJ/mol	# Calculated enthalpy of reaction	TbHCO3+2
+Tb+3 + HCO3- = TbHCO3+2
+        -llnl_gamma 4.5
+        log_k 1.6991
+	-delta_H -14.6524 kJ/mol # Calculated enthalpy of reaction TbHCO3+2
 #	Enthalpy of formation:	-335.3 kcal/mol
-        -analytic 1.7376e+001 2.8365e-002 1.6982e+003 -1.2044e+001 2.6494e+001
+        -analytic 1.7376e+1 2.8365e-2 1.6982e+3 -1.2044e+1 2.6494e+1
 #       -Range:  0-300
 
-1.0000 Tb+++ + 1.0000 HPO4--  =  TbHPO4+
-        -llnl_gamma           4.0    
-        log_k           +5.8000
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	TbHPO4+
+Tb+3 + HPO4-2 = TbHPO4+
+        -llnl_gamma 4
+        log_k 5.8
+	-delta_H 0 # Not possible to calculate enthalpy of reaction TbHPO4+
 #	Enthalpy of formation:	-0 kcal/mol
- 
-1.0000 Tb+++ + 1.0000 NO3-  =  TbNO3++
-        -llnl_gamma           4.5    
-        log_k           +0.5080
-	-delta_H	-31.2587	kJ/mol	# Calculated enthalpy of reaction	TbNO3+2
+
+Tb+3 + NO3- = TbNO3+2
+        -llnl_gamma 4.5
+        log_k 0.508
+	-delta_H -31.2587 kJ/mol # Calculated enthalpy of reaction TbNO3+2
 #	Enthalpy of formation:	-223.8 kcal/mol
-        -analytic 8.7852e+000 2.4868e-002 2.5553e+003 -9.7944e+000 3.9871e+001
+        -analytic 8.7852e+0 2.4868e-2 2.5553e+3 -9.7944e+0 3.9871e+1
 #       -Range:  0-300
 
-1.0000 Tb+++ + 1.0000 H2O  =  TbO+ +2.0000 H+
-        -llnl_gamma           4.0    
-        log_k           -16.1904
-	-delta_H	109.692	kJ/mol	# Calculated enthalpy of reaction	TbO+
+Tb+3 + H2O = TbO+ + 2 H+
+        -llnl_gamma 4
+        log_k -16.1904
+	-delta_H 109.692 kJ/mol # Calculated enthalpy of reaction TbO+
 #	Enthalpy of formation:	-209 kcal/mol
-        -analytic 1.7975e+002 2.9563e-002 -1.3407e+004 -6.4573e+001 -2.0926e+002
+        -analytic 1.7975e+2 2.9563e-2 -1.3407e+4 -6.4573e+1 -2.0926e+2
 #       -Range:  0-300
 
-2.0000 H2O + 1.0000 Tb+++  =  TbO2- +4.0000 H+
-        -llnl_gamma           4.0    
-        log_k           -34.2134
-	-delta_H	278.797	kJ/mol	# Calculated enthalpy of reaction	TbO2-
+2 H2O + Tb+3 = TbO2- + 4 H+
+        -llnl_gamma 4
+        log_k -34.2134
+	-delta_H 278.797 kJ/mol # Calculated enthalpy of reaction TbO2-
 #	Enthalpy of formation:	-236.9 kcal/mol
-        -analytic 1.6924e+002 1.1804e-002 -1.9821e+004 -5.6781e+001 -3.0933e+002
+        -analytic 1.6924e+2 1.1804e-2 -1.9821e+4 -5.6781e+1 -3.0933e+2
 #       -Range:  0-300
 
-2.0000 H2O + 1.0000 Tb+++  =  TbO2H +3.0000 H+
-        -llnl_gamma           3.0    
-        log_k           -25.0508
-	-delta_H	219.802	kJ/mol	# Calculated enthalpy of reaction	TbO2H
+2 H2O + Tb+3 = TbO2H + 3 H+
+        -llnl_gamma 3
+        log_k -25.0508
+	-delta_H 219.802 kJ/mol # Calculated enthalpy of reaction TbO2H
 #	Enthalpy of formation:	-251 kcal/mol
-        -analytic 3.2761e+002 4.5225e-002 -2.2652e+004 -1.1727e+002 -3.5356e+002
+        -analytic 3.2761e+2 4.5225e-2 -2.2652e+4 -1.1727e+2 -3.5356e+2
 #       -Range:  0-300
 
-1.0000 Tb+++ + 1.0000 H2O  =  TbOH++ +1.0000 H+
-        -llnl_gamma           4.5    
-        log_k           -7.8342
-	-delta_H	77.4751	kJ/mol	# Calculated enthalpy of reaction	TbOH+2
+Tb+3 + H2O = TbOH+2 + H+
+        -llnl_gamma 4.5
+        log_k -7.8342
+	-delta_H 77.4751 kJ/mol # Calculated enthalpy of reaction TbOH+2
 #	Enthalpy of formation:	-216.7 kcal/mol
-        -analytic 5.9574e+001 1.1625e-002 -5.8143e+003 -2.0759e+001 -9.0744e+001
+        -analytic 5.9574e+1 1.1625e-2 -5.8143e+3 -2.0759e+1 -9.0744e+1
 #       -Range:  0-300
 
-1.0000 Tb+++ + 1.0000 HPO4--  =  TbPO4 +1.0000 H+
-        -llnl_gamma           3.0    
-        log_k           +0.0782
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	TbPO4
+Tb+3 + HPO4-2 = TbPO4 + H+
+        -llnl_gamma 3
+        log_k 0.0782
+	-delta_H 0 # Not possible to calculate enthalpy of reaction TbPO4
 #	Enthalpy of formation:	-0 kcal/mol
- 
-1.0000 Tb+++ + 1.0000 SO4--  =  TbSO4+
-        -llnl_gamma           4.0    
-        log_k           +3.6430
-	-delta_H	19.6648	kJ/mol	# Calculated enthalpy of reaction	TbSO4+
+
+Tb+3 + SO4-2 = TbSO4+
+        -llnl_gamma 4
+        log_k 3.643
+	-delta_H 19.6648 kJ/mol # Calculated enthalpy of reaction TbSO4+
 #	Enthalpy of formation:	-379.6 kcal/mol
-        -analytic 2.9633e+002 8.5155e-002 -8.6346e+003 -1.1682e+002 -1.3482e+002
+        -analytic 2.9633e+2 8.5155e-2 -8.6346e+3 -1.1682e+2 -1.3482e+2
 #       -Range:  0-300
 
-2.0000 H2O + 1.0000 TcO++  =  TcO(OH)2 +2.0000 H+
-        -llnl_gamma           3.0    
-        log_k           -3.3221
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	TcO(OH)2
+2 H2O + TcO+2 = TcO(OH)2 + 2 H+
+        -llnl_gamma 3
+        log_k -3.3221
+	-delta_H 0 # Not possible to calculate enthalpy of reaction TcO(OH)2
 #	Enthalpy of formation:	-0 kcal/mol
- 
-1.0000 TcO++ + 1.0000 H2O  =  TcOOH+ +1.0000 H+
-        -llnl_gamma           4.0    
-        log_k           -1.1355
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	TcOOH+
+
+TcO+2 + H2O = TcOOH+ + H+
+        -llnl_gamma 4
+        log_k -1.1355
+	-delta_H 0 # Not possible to calculate enthalpy of reaction TcOOH+
 #	Enthalpy of formation:	-0 kcal/mol
- 
-2.0000 HPO4-- + 2.0000 H+ + 1.0000 Th++++  =  Th(H2PO4)2++
-        -llnl_gamma           4.5    
-        log_k           +23.2070
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Th(H2PO4)2+2
+
+2 HPO4-2 + 2 H+ + Th+4 = Th(H2PO4)2+2
+        -llnl_gamma 4.5
+        log_k 23.207
+	-delta_H 0 # Not possible to calculate enthalpy of reaction Th(H2PO4)2+2
 #	Enthalpy of formation:	-0 kcal/mol
- 
-2.0000 HPO4-- + 1.0000 Th++++  =  Th(HPO4)2
-        -llnl_gamma           3.0    
-        log_k           +22.6939
-	-delta_H	-13.644	kJ/mol	# Calculated enthalpy of reaction	Th(HPO4)2
+
+2 HPO4-2 + Th+4 = Th(HPO4)2
+        -llnl_gamma 3
+        log_k 22.6939
+	-delta_H -13.644 kJ/mol # Calculated enthalpy of reaction Th(HPO4)2
 #	Enthalpy of formation:	-804.691 kcal/mol
-        -analytic 6.5208e+002 2.3099e-001 -1.2990e+004 -2.6457e+002 -2.2082e+002
+        -analytic 6.5208e+2 2.3099e-1 -1.299e+4 -2.6457e+2 -2.2082e+2
 #       -Range:  0-200
 
-3.0000 HPO4-- + 1.0000 Th++++  =  Th(HPO4)3--
-        -llnl_gamma           4.0    
-        log_k           +31.1894
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Th(HPO4)3-2
+3 HPO4-2 + Th+4 = Th(HPO4)3-2
+        -llnl_gamma 4
+        log_k 31.1894
+	-delta_H 0 # Not possible to calculate enthalpy of reaction Th(HPO4)3-2
 #	Enthalpy of formation:	-0 kcal/mol
- 
-2.0000 H2O + 1.0000 Th++++  =  Th(OH)2++ +2.0000 H+
-        -llnl_gamma           4.5    
-        log_k           -7.1068
-	-delta_H	58.668	kJ/mol	# Calculated enthalpy of reaction	Th(OH)2+2
+
+2 H2O + Th+4 = Th(OH)2+2 + 2 H+
+        -llnl_gamma 4.5
+        log_k -7.1068
+	-delta_H 58.668 kJ/mol # Calculated enthalpy of reaction Th(OH)2+2
 #	Enthalpy of formation:	-306.412 kcal/mol
-        -analytic -1.1274e+001 3.4195e-003 -3.7553e+002 3.1299e+000 -2.9696e+005
+        -analytic -1.1274e+1 3.4195e-3 -3.7553e+2 3.1299e+0 -2.9696e+5
 #       -Range:  0-300
 
-3.0000 H2O + 1.0000 Th++++  =  Th(OH)3+ +3.0000 H+
-        -llnl_gamma           4.0    
-        log_k           -11.8623
-	-delta_H	86.1318	kJ/mol	# Calculated enthalpy of reaction	Th(OH)3+
+3 H2O + Th+4 = Th(OH)3+ + 3 H+
+        -llnl_gamma 4
+        log_k -11.8623
+	-delta_H 86.1318 kJ/mol # Calculated enthalpy of reaction Th(OH)3+
 #	Enthalpy of formation:	-368.165 kcal/mol
-4.0000 H2O + 1.0000 Th++++  =  Th(OH)4 +4.0000 H+
-        -llnl_gamma           3.0    
-        log_k           -16.0315
-	-delta_H	104.01	kJ/mol	# Calculated enthalpy of reaction	Th(OH)4
+4 H2O + Th+4 = Th(OH)4 + 4 H+
+        -llnl_gamma 3
+        log_k -16.0315
+	-delta_H 104.01 kJ/mol # Calculated enthalpy of reaction Th(OH)4
 #	Enthalpy of formation:	-432.209 kcal/mol
-        -analytic 2.9534e+001 1.5550e-002 -5.6680e+003 -1.2598e+001 -9.6262e+001
+        -analytic 2.9534e+1 1.555e-2 -5.668e+3 -1.2598e+1 -9.6262e+1
 #       -Range:  0-200
 
-2.0000 SO4-- + 1.0000 Th++++  =  Th(SO4)2
-        -llnl_gamma           3.0    
-        log_k           +9.6170
-	-delta_H	32.2377	kJ/mol	# Calculated enthalpy of reaction	Th(SO4)2
+2 SO4-2 + Th+4 = Th(SO4)2
+        -llnl_gamma 3
+        log_k 9.617
+	-delta_H 32.2377 kJ/mol # Calculated enthalpy of reaction Th(SO4)2
 #	Enthalpy of formation:	-610.895 kcal/mol
-        -analytic 4.6425e+002 1.6769e-001 -1.1195e+004 -1.8875e+002 -1.9027e+002
+        -analytic 4.6425e+2 1.6769e-1 -1.1195e+4 -1.8875e+2 -1.9027e+2
 #       -Range:  0-200
 
-3.0000 SO4-- + 1.0000 Th++++  =  Th(SO4)3--
-        -llnl_gamma           4.0    
-        log_k           +10.4014
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Th(SO4)3-2
+3 SO4-2 + Th+4 = Th(SO4)3-2
+        -llnl_gamma 4
+        log_k 10.4014
+	-delta_H 0 # Not possible to calculate enthalpy of reaction Th(SO4)3-2
 #	Enthalpy of formation:	-0 kcal/mol
- 
-4.0000 SO4-- + 1.0000 Th++++  =  Th(SO4)4----
-        -llnl_gamma           4.0    
-        log_k           +8.4003
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Th(SO4)4-4
+
+4 SO4-2 + Th+4 = Th(SO4)4-4
+        -llnl_gamma 4
+        log_k 8.4003
+	-delta_H 0 # Not possible to calculate enthalpy of reaction Th(SO4)4-4
 #	Enthalpy of formation:	-0 kcal/mol
- 
-2.0000 Th++++ + 2.0000 H2O  =  Th2(OH)2+6 +2.0000 H+
-        -llnl_gamma           6.0    
-        log_k           -6.4618
-	-delta_H	63.7181	kJ/mol	# Calculated enthalpy of reaction	Th2(OH)2+6
+
+2 Th+4 + 2 H2O = Th2(OH)2+6 + 2 H+
+        -llnl_gamma 6
+        log_k -6.4618
+	-delta_H 63.7181 kJ/mol # Calculated enthalpy of reaction Th2(OH)2+6
 #	Enthalpy of formation:	-489.005 kcal/mol
-        -analytic 6.8838e+001 -4.1348e-003 -6.4415e+003 -2.1200e+001 -1.0053e+002
+        -analytic 6.8838e+1 -4.1348e-3 -6.4415e+3 -2.12e+1 -1.0053e+2
 #       -Range:  0-300
 
-8.0000 H2O + 4.0000 Th++++  =  Th4(OH)8+8 +8.0000 H+
-        -llnl_gamma           6.0    
-        log_k           -21.7568
-	-delta_H	245.245	kJ/mol	# Calculated enthalpy of reaction	Th4(OH)8+8
+8 H2O + 4 Th+4 = Th4(OH)8+8 + 8 H+
+        -llnl_gamma 6
+        log_k -21.7568
+	-delta_H 245.245 kJ/mol # Calculated enthalpy of reaction Th4(OH)8+8
 #	Enthalpy of formation:	-1223.12 kcal/mol
-        -analytic 2.7826e+002 -2.3504e-003 -2.4410e+004 -8.7873e+001 -3.8097e+002
+        -analytic 2.7826e+2 -2.3504e-3 -2.441e+4 -8.7873e+1 -3.8097e+2
 #       -Range:  0-300
 
-15.0000 H2O + 6.0000 Th++++  =  Th6(OH)15+9 +15.0000 H+
-        -llnl_gamma           6.0    
-        log_k           -37.7027
-	-delta_H	458.248	kJ/mol	# Calculated enthalpy of reaction	Th6(OH)15+9
+15 H2O + 6 Th+4 = Th6(OH)15+9 + 15 H+
+        -llnl_gamma 6
+        log_k -37.7027
+	-delta_H 458.248 kJ/mol # Calculated enthalpy of reaction Th6(OH)15+9
 #	Enthalpy of formation:	-2018.03 kcal/mol
-        -analytic 5.2516e+002 3.3015e-003 -4.5237e+004 -1.6654e+002 -7.0603e+002
+        -analytic 5.2516e+2 3.3015e-3 -4.5237e+4 -1.6654e+2 -7.0603e+2
 #       -Range:  0-300
 
-1.0000 Th++++ + 1.0000 Cl-  =  ThCl+++
-        -llnl_gamma           5.0    
-        log_k           +0.9536
-	-delta_H	0.06276	kJ/mol	# Calculated enthalpy of reaction	ThCl+3
+Th+4 + Cl- = ThCl+3
+        -llnl_gamma 5
+        log_k 0.9536
+	-delta_H 0.06276 kJ/mol # Calculated enthalpy of reaction ThCl+3
 #	Enthalpy of formation:	-223.718 kcal/mol
-        -analytic 9.7430e+001 3.9398e-002 -1.8653e+003 -4.1202e+001 -2.9135e+001
+        -analytic 9.743e+1 3.9398e-2 -1.8653e+3 -4.1202e+1 -2.9135e+1
 #       -Range:  0-300
 
-2.0000 Cl- + 1.0000 Th++++  =  ThCl2++
-        -llnl_gamma           4.5    
-        log_k           +0.6758
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	ThCl2+2
+2 Cl- + Th+4 = ThCl2+2
+        -llnl_gamma 4.5
+        log_k 0.6758
+	-delta_H 0 # Not possible to calculate enthalpy of reaction ThCl2+2
 #	Enthalpy of formation:	-0 kcal/mol
- 
-3.0000 Cl- + 1.0000 Th++++  =  ThCl3+
-        -llnl_gamma           4.0    
-        log_k           +1.4975
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	ThCl3+
+
+3 Cl- + Th+4 = ThCl3+
+        -llnl_gamma 4
+        log_k 1.4975
+	-delta_H 0 # Not possible to calculate enthalpy of reaction ThCl3+
 #	Enthalpy of formation:	-0 kcal/mol
- 
-4.0000 Cl- + 1.0000 Th++++  =  ThCl4
-        -llnl_gamma           3.0    
-        log_k           +1.0731
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	ThCl4
+
+4 Cl- + Th+4 = ThCl4
+        -llnl_gamma 3
+        log_k 1.0731
+	-delta_H 0 # Not possible to calculate enthalpy of reaction ThCl4
 #	Enthalpy of formation:	-0 kcal/mol
- 
-1.0000 Th++++ + 1.0000 F-  =  ThF+++
-        -llnl_gamma           5.0    
-        log_k           +7.8725
-	-delta_H	-4.87436	kJ/mol	# Calculated enthalpy of reaction	ThF+3
+
+Th+4 + F- = ThF+3
+        -llnl_gamma 5
+        log_k 7.8725
+	-delta_H -4.87436 kJ/mol # Calculated enthalpy of reaction ThF+3
 #	Enthalpy of formation:	-265.115 kcal/mol
-        -analytic 1.1679e+002 3.9201e-002 -2.2118e+003 -4.5736e+001 -3.4548e+001
+        -analytic 1.1679e+2 3.9201e-2 -2.2118e+3 -4.5736e+1 -3.4548e+1
 #       -Range:  0-300
 
-2.0000 F- + 1.0000 Th++++  =  ThF2++
-        -llnl_gamma           4.5    
-        log_k           +14.0884
-	-delta_H	-7.77806	kJ/mol	# Calculated enthalpy of reaction	ThF2+2
+2 F- + Th+4 = ThF2+2
+        -llnl_gamma 4.5
+        log_k 14.0884
+	-delta_H -7.77806 kJ/mol # Calculated enthalpy of reaction ThF2+2
 #	Enthalpy of formation:	-345.959 kcal/mol
-        -analytic 2.3200e+002 7.9567e-002 -4.4418e+003 -9.1617e+001 -6.9379e+001
+        -analytic 2.32e+2 7.9567e-2 -4.4418e+3 -9.1617e+1 -6.9379e+1
 #       -Range:  0-300
 
-3.0000 F- + 1.0000 Th++++  =  ThF3+
-        -llnl_gamma           4.0    
-        log_k           +18.7357
-	-delta_H	-11.7068	kJ/mol	# Calculated enthalpy of reaction	ThF3+
+3 F- + Th+4 = ThF3+
+        -llnl_gamma 4
+        log_k 18.7357
+	-delta_H -11.7068 kJ/mol # Calculated enthalpy of reaction ThF3+
 #	Enthalpy of formation:	-427.048 kcal/mol
-        -analytic 3.4511e+002 1.2149e-001 -6.5065e+003 -1.3770e+002 -1.0163e+002
+        -analytic 3.4511e+2 1.2149e-1 -6.5065e+3 -1.377e+2 -1.0163e+2
 #       -Range:  0-300
 
-4.0000 F- + 1.0000 Th++++  =  ThF4
-        -llnl_gamma           3.0    
-        log_k           +22.1515
-	-delta_H	-14.8448	kJ/mol	# Calculated enthalpy of reaction	ThF4
+4 F- + Th+4 = ThF4
+        -llnl_gamma 3
+        log_k 22.1515
+	-delta_H -14.8448 kJ/mol # Calculated enthalpy of reaction ThF4
 #	Enthalpy of formation:	-507.948 kcal/mol
-        -analytic 6.1206e+002 2.1878e-001 -1.1938e+004 -2.4857e+002 -2.0294e+002
+        -analytic 6.1206e+2 2.1878e-1 -1.1938e+4 -2.4857e+2 -2.0294e+2
 #       -Range:  0-200
 
-1.0000 Th++++ + 1.0000 HPO4-- + 1.0000 H+  =  ThH2PO4+++
-        -llnl_gamma           5.0    
-        log_k           +11.7061
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	ThH2PO4+3
+Th+4 + HPO4-2 + H+ = ThH2PO4+3
+        -llnl_gamma 5
+        log_k 11.7061
+	-delta_H 0 # Not possible to calculate enthalpy of reaction ThH2PO4+3
 #	Enthalpy of formation:	-0 kcal/mol
- 
-2.0000 H+ + 1.0000 Th++++ + 1.0000 HPO4--  =  ThH3PO4++++
-        -llnl_gamma           5.5    
-        log_k           +11.1197
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	ThH3PO4+4
+
+2 H+ + Th+4 + HPO4-2 = ThH3PO4+4
+        -llnl_gamma 5.5
+        log_k 11.1197
+	-delta_H 0 # Not possible to calculate enthalpy of reaction ThH3PO4+4
 #	Enthalpy of formation:	-0 kcal/mol
- 
-1.0000 Th++++ + 1.0000 HPO4--  =  ThHPO4++
-        -llnl_gamma           4.5    
-        log_k           +10.6799
-	-delta_H	0.1046	kJ/mol	# Calculated enthalpy of reaction	ThHPO4+2
+
+Th+4 + HPO4-2 = ThHPO4+2
+        -llnl_gamma 4.5
+        log_k 10.6799
+	-delta_H 0.1046 kJ/mol # Calculated enthalpy of reaction ThHPO4+2
 #	Enthalpy of formation:	-492.59 kcal/mol
-1.0000 Th++++ + 1.0000 H2O  =  ThOH+++ +1.0000 H+
-        -llnl_gamma           5.0    
-        log_k           -3.8871
-	-delta_H	25.0275	kJ/mol	# Calculated enthalpy of reaction	ThOH+3
+Th+4 + H2O = ThOH+3 + H+
+        -llnl_gamma 5
+        log_k -3.8871
+	-delta_H 25.0275 kJ/mol # Calculated enthalpy of reaction ThOH+3
 #	Enthalpy of formation:	-1029.83 kJ/mol
-        -analytic 1.0495e+001 5.1532e-003 -8.6396e+002 -4.8420e+000 -9.2609e+004
+        -analytic 1.0495e+1 5.1532e-3 -8.6396e+2 -4.842e+0 -9.2609e+4
 #       -Range:  0-300
 
-1.0000 Th++++ + 1.0000 SO4--  =  ThSO4++
-        -llnl_gamma           4.5    
-        log_k           +5.3143
-	-delta_H	16.3511	kJ/mol	# Calculated enthalpy of reaction	ThSO4+2
+Th+4 + SO4-2 = ThSO4+2
+        -llnl_gamma 4.5
+        log_k 5.3143
+	-delta_H 16.3511 kJ/mol # Calculated enthalpy of reaction ThSO4+2
 #	Enthalpy of formation:	-397.292 kcal/mol
-        -analytic 1.9443e+002 7.5245e-002 -4.5010e+003 -7.9379e+001 -7.0291e+001
+        -analytic 1.9443e+2 7.5245e-2 -4.501e+3 -7.9379e+1 -7.0291e+1
 #       -Range:  0-300
 
-2.0000 HAcetate + 1.0000 Tl+  =  Tl(Acetate)2- +2.0000 H+
-        -llnl_gamma           4.0    
-        log_k           -10.0129
-	-delta_H	1.2552	kJ/mol	# Calculated enthalpy of reaction	Tl(Acetate)2-
+2 HAcetate + Tl+ = Tl(Acetate)2- + 2 H+
+        -llnl_gamma 4
+        log_k -10.0129
+	-delta_H 1.2552 kJ/mol # Calculated enthalpy of reaction Tl(Acetate)2-
 #	Enthalpy of formation:	-230.62 kcal/mol
-        -analytic -1.8123e+002 -4.0616e-002 5.0741e+003 6.7216e+001 7.9229e+001
+        -analytic -1.8123e+2 -4.0616e-2 5.0741e+3 6.7216e+1 7.9229e+1
 #       -Range:  0-300
 
-1.0000 Tl+ + 1.0000 HAcetate  =  TlAcetate +1.0000 H+
-        -llnl_gamma           3.0    
-        log_k           -4.8672
-	-delta_H	6.15048	kJ/mol	# Calculated enthalpy of reaction	TlAcetate
+Tl+ + HAcetate = TlAcetate + H+
+        -llnl_gamma 3
+        log_k -4.8672
+	-delta_H 6.15048 kJ/mol # Calculated enthalpy of reaction TlAcetate
 #	Enthalpy of formation:	-113.35 kcal/mol
-        -analytic 9.2977e+000 -3.4368e-003 -2.1748e+003 -3.1454e+000 1.7273e+005
+        -analytic 9.2977e+0 -3.4368e-3 -2.1748e+3 -3.1454e+0 1.7273e+5
 #       -Range:  0-300
 
-2.0000 HAcetate + 1.0000 Tm+++  =  Tm(Acetate)2+ +2.0000 H+
-        -llnl_gamma           4.0    
-        log_k           -4.9844
-	-delta_H	-32.5934	kJ/mol	# Calculated enthalpy of reaction	Tm(Acetate)2+
+2 HAcetate + Tm+3 = Tm(Acetate)2+ + 2 H+
+        -llnl_gamma 4
+        log_k -4.9844
+	-delta_H -32.5934 kJ/mol # Calculated enthalpy of reaction Tm(Acetate)2+
 #	Enthalpy of formation:	-408.49 kcal/mol
-        -analytic -2.8983e+001 2.0256e-003 -1.1525e+003 8.2163e+000 6.1820e+005
+        -analytic -2.8983e+1 2.0256e-3 -1.1525e+3 8.2163e+0 6.182e+5
 #       -Range:  0-300
 
-3.0000 HAcetate + 1.0000 Tm+++  =  Tm(Acetate)3 +3.0000 H+
-        -llnl_gamma           3.0    
-        log_k           -8.3783
-	-delta_H	-54.8104	kJ/mol	# Calculated enthalpy of reaction	Tm(Acetate)3
+3 HAcetate + Tm+3 = Tm(Acetate)3 + 3 H+
+        -llnl_gamma 3
+        log_k -8.3783
+	-delta_H -54.8104 kJ/mol # Calculated enthalpy of reaction Tm(Acetate)3
 #	Enthalpy of formation:	-529.9 kcal/mol
-        -analytic -2.8900e+001 4.9633e-003 -1.6574e+003 6.0186e+000 8.6624e+005
+        -analytic -2.89e+1 4.9633e-3 -1.6574e+3 6.0186e+0 8.6624e+5
 #       -Range:  0-300
 
-2.0000 HCO3- + 1.0000 Tm+++  =  Tm(CO3)2- +2.0000 H+
-        -llnl_gamma           4.0    
-        log_k           -7.1576
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Tm(CO3)2-
+2 HCO3- + Tm+3 = Tm(CO3)2- + 2 H+
+        -llnl_gamma 4
+        log_k -7.1576
+	-delta_H 0 # Not possible to calculate enthalpy of reaction Tm(CO3)2-
 #	Enthalpy of formation:	-0 kcal/mol
- 
-2.0000 HPO4-- + 1.0000 Tm+++  =  Tm(HPO4)2-
-        -llnl_gamma           4.0    
-        log_k           +10.1000
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Tm(HPO4)2-
+
+2 HPO4-2 + Tm+3 = Tm(HPO4)2-
+        -llnl_gamma 4
+        log_k 10.1
+	-delta_H 0 # Not possible to calculate enthalpy of reaction Tm(HPO4)2-
 #	Enthalpy of formation:	-0 kcal/mol
- 
-2.0000 HPO4-- + 1.0000 Tm+++  =  Tm(PO4)2--- +2.0000 H+
-        -llnl_gamma           4.0    
-        log_k           -3.0437
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Tm(PO4)2-3
+
+2 HPO4-2 + Tm+3 = Tm(PO4)2-3 + 2 H+
+        -llnl_gamma 4
+        log_k -3.0437
+	-delta_H 0 # Not possible to calculate enthalpy of reaction Tm(PO4)2-3
 #	Enthalpy of formation:	-0 kcal/mol
- 
-2.0000 SO4-- + 1.0000 Tm+++  =  Tm(SO4)2-
-        -llnl_gamma           4.0    
-        log_k           +5.1000
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Tm(SO4)2-
+
+2 SO4-2 + Tm+3 = Tm(SO4)2-
+        -llnl_gamma 4
+        log_k 5.1
+	-delta_H 0 # Not possible to calculate enthalpy of reaction Tm(SO4)2-
 #	Enthalpy of formation:	-0 kcal/mol
- 
-1.0000 Tm+++ + 1.0000 HAcetate  =  TmAcetate++ +1.0000 H+
-        -llnl_gamma           4.5    
-        log_k           -2.1184
-	-delta_H	-16.3176	kJ/mol	# Calculated enthalpy of reaction	TmAcetate+2
+
+Tm+3 + HAcetate = TmAcetate+2 + H+
+        -llnl_gamma 4.5
+        log_k -2.1184
+	-delta_H -16.3176 kJ/mol # Calculated enthalpy of reaction TmAcetate+2
 #	Enthalpy of formation:	-288.5 kcal/mol
-        -analytic -1.6068e+001 1.2043e-003 -6.2777e+002 4.8318e+000 3.3363e+005
+        -analytic -1.6068e+1 1.2043e-3 -6.2777e+2 4.8318e+0 3.3363e+5
 #       -Range:  0-300
 
-1.0000 Tm+++ + 1.0000 HCO3-  =  TmCO3+ +1.0000 H+
-        -llnl_gamma           4.0    
-        log_k           -2.1125
-	-delta_H	86.6004	kJ/mol	# Calculated enthalpy of reaction	TmCO3+
+Tm+3 + HCO3- = TmCO3+ + H+
+        -llnl_gamma 4
+        log_k -2.1125
+	-delta_H 86.6004 kJ/mol # Calculated enthalpy of reaction TmCO3+
 #	Enthalpy of formation:	-312.7 kcal/mol
-        -analytic 2.3889e+002 5.4733e-002 -6.9382e+003 -9.4581e+001 -1.0833e+002
+        -analytic 2.3889e+2 5.4733e-2 -6.9382e+3 -9.4581e+1 -1.0833e+2
 #       -Range:  0-300
 
-1.0000 Tm+++ + 1.0000 Cl-  =  TmCl++
-        -llnl_gamma           4.5    
-        log_k           +0.2353
-	-delta_H	13.1085	kJ/mol	# Calculated enthalpy of reaction	TmCl+2
+Tm+3 + Cl- = TmCl+2
+        -llnl_gamma 4.5
+        log_k 0.2353
+	-delta_H 13.1085 kJ/mol # Calculated enthalpy of reaction TmCl+2
 #	Enthalpy of formation:	-205.3 kcal/mol
-        -analytic 7.4795e+001 3.7655e-002 -1.5701e+003 -3.2531e+001 -2.4523e+001
+        -analytic 7.4795e+1 3.7655e-2 -1.5701e+3 -3.2531e+1 -2.4523e+1
 #       -Range:  0-300
 
-2.0000 Cl- + 1.0000 Tm+++  =  TmCl2+
-        -llnl_gamma           4.0    
-        log_k           -0.0425
-	-delta_H	15.7569	kJ/mol	# Calculated enthalpy of reaction	TmCl2+
+2 Cl- + Tm+3 = TmCl2+
+        -llnl_gamma 4
+        log_k -0.0425
+	-delta_H 15.7569 kJ/mol # Calculated enthalpy of reaction TmCl2+
 #	Enthalpy of formation:	-244.6 kcal/mol
-        -analytic 2.0352e+002 7.9173e-002 -4.8574e+003 -8.5202e+001 -7.5855e+001
+        -analytic 2.0352e+2 7.9173e-2 -4.8574e+3 -8.5202e+1 -7.5855e+1
 #       -Range:  0-300
 
-3.0000 Cl- + 1.0000 Tm+++  =  TmCl3
-        -llnl_gamma           3.0    
-        log_k           -0.4669
-	-delta_H	5.43502	kJ/mol	# Calculated enthalpy of reaction	TmCl3
+3 Cl- + Tm+3 = TmCl3
+        -llnl_gamma 3
+        log_k -0.4669
+	-delta_H 5.43502 kJ/mol # Calculated enthalpy of reaction TmCl3
 #	Enthalpy of formation:	-287 kcal/mol
-        -analytic 3.9793e+002 1.2777e-001 -1.0070e+004 -1.6272e+002 -1.5725e+002
+        -analytic 3.9793e+2 1.2777e-1 -1.007e+4 -1.6272e+2 -1.5725e+2
 #       -Range:  0-300
 
-4.0000 Cl- + 1.0000 Tm+++  =  TmCl4-
-        -llnl_gamma           4.0    
-        log_k           -0.8913
-	-delta_H	-20.3677	kJ/mol	# Calculated enthalpy of reaction	TmCl4-
+4 Cl- + Tm+3 = TmCl4-
+        -llnl_gamma 4
+        log_k -0.8913
+	-delta_H -20.3677 kJ/mol # Calculated enthalpy of reaction TmCl4-
 #	Enthalpy of formation:	-333.1 kcal/mol
-        -analytic 4.3574e+002 1.2655e-001 -1.0713e+004 -1.7716e+002 -1.6730e+002
+        -analytic 4.3574e+2 1.2655e-1 -1.0713e+4 -1.7716e+2 -1.673e+2
 #       -Range:  0-300
 
-1.0000 Tm+++ + 1.0000 F-  =  TmF++
-        -llnl_gamma           4.5    
-        log_k           +4.8085
-	-delta_H	23.6396	kJ/mol	# Calculated enthalpy of reaction	TmF+2
+Tm+3 + F- = TmF+2
+        -llnl_gamma 4.5
+        log_k 4.8085
+	-delta_H 23.6396 kJ/mol # Calculated enthalpy of reaction TmF+2
 #	Enthalpy of formation:	-243 kcal/mol
-        -analytic 9.7686e+001 4.1890e-002 -2.5909e+003 -3.9059e+001 -4.0457e+001
+        -analytic 9.7686e+1 4.189e-2 -2.5909e+3 -3.9059e+1 -4.0457e+1
 #       -Range:  0-300
 
-2.0000 F- + 1.0000 Tm+++  =  TmF2+
-        -llnl_gamma           4.0    
-        log_k           +8.3709
-	-delta_H	12.552	kJ/mol	# Calculated enthalpy of reaction	TmF2+
+2 F- + Tm+3 = TmF2+
+        -llnl_gamma 4
+        log_k 8.3709
+	-delta_H 12.552 kJ/mol # Calculated enthalpy of reaction TmF2+
 #	Enthalpy of formation:	-325.8 kcal/mol
-        -analytic 2.2986e+002 8.4119e-002 -5.2144e+003 -9.2558e+001 -8.1433e+001
+        -analytic 2.2986e+2 8.4119e-2 -5.2144e+3 -9.2558e+1 -8.1433e+1
 #       -Range:  0-300
 
-3.0000 F- + 1.0000 Tm+++  =  TmF3
-        -llnl_gamma           3.0    
-        log_k           +10.9804
-	-delta_H	-12.7612	kJ/mol	# Calculated enthalpy of reaction	TmF3
+3 F- + Tm+3 = TmF3
+        -llnl_gamma 3
+        log_k 10.9804
+	-delta_H -12.7612 kJ/mol # Calculated enthalpy of reaction TmF3
 #	Enthalpy of formation:	-412 kcal/mol
-        -analytic 4.2855e+002 1.3445e-001 -9.7045e+003 -1.7177e+002 -1.5156e+002
+        -analytic 4.2855e+2 1.3445e-1 -9.7045e+3 -1.7177e+2 -1.5156e+2
 #       -Range:  0-300
 
-4.0000 F- + 1.0000 Tm+++  =  TmF4-
-        -llnl_gamma           4.0    
-        log_k           +13.1501
-	-delta_H	-60.668	kJ/mol	# Calculated enthalpy of reaction	TmF4-
+4 F- + Tm+3 = TmF4-
+        -llnl_gamma 4
+        log_k 13.1501
+	-delta_H -60.668 kJ/mol # Calculated enthalpy of reaction TmF4-
 #	Enthalpy of formation:	-503.6 kcal/mol
-        -analytic 4.6559e+002 1.3386e-001 -9.1790e+003 -1.8650e+002 -1.4337e+002
+        -analytic 4.6559e+2 1.3386e-1 -9.179e+3 -1.865e+2 -1.4337e+2
 #       -Range:  0-300
 
-1.0000 Tm+++ + 1.0000 HPO4-- + 1.0000 H+  =  TmH2PO4++
-        -llnl_gamma           4.5    
-        log_k           +9.4484
-	-delta_H	-20.4388	kJ/mol	# Calculated enthalpy of reaction	TmH2PO4+2
+Tm+3 + HPO4-2 + H+ = TmH2PO4+2
+        -llnl_gamma 4.5
+        log_k 9.4484
+	-delta_H -20.4388 kJ/mol # Calculated enthalpy of reaction TmH2PO4+2
 #	Enthalpy of formation:	-482.2 kcal/mol
-        -analytic 1.0360e+002 6.3085e-002 6.0731e+002 -4.6456e+001 9.4456e+000
+        -analytic 1.036e+2 6.3085e-2 6.0731e+2 -4.6456e+1 9.4456e+0
 #       -Range:  0-300
 
-1.0000 Tm+++ + 1.0000 HCO3-  =  TmHCO3++
-        -llnl_gamma           4.5    
-        log_k           +1.7724
-	-delta_H	5.01243	kJ/mol	# Calculated enthalpy of reaction	TmHCO3+2
+Tm+3 + HCO3- = TmHCO3+2
+        -llnl_gamma 4.5
+        log_k 1.7724
+	-delta_H 5.01243 kJ/mol # Calculated enthalpy of reaction TmHCO3+2
 #	Enthalpy of formation:	-332.2 kcal/mol
-        -analytic 3.3102e+001 3.1010e-002 2.9880e+002 -1.6791e+001 4.6524e+000
+        -analytic 3.3102e+1 3.101e-2 2.988e+2 -1.6791e+1 4.6524e+0
 #       -Range:  0-300
 
-1.0000 Tm+++ + 1.0000 HPO4--  =  TmHPO4+
-        -llnl_gamma           4.0    
-        log_k           +5.9000
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	TmHPO4+
+Tm+3 + HPO4-2 = TmHPO4+
+        -llnl_gamma 4
+        log_k 5.9
+	-delta_H 0 # Not possible to calculate enthalpy of reaction TmHPO4+
 #	Enthalpy of formation:	-0 kcal/mol
- 
-1.0000 Tm+++ + 1.0000 NO3-  =  TmNO3++
-        -llnl_gamma           4.5    
-        log_k           +0.2148
-	-delta_H	-33.7691	kJ/mol	# Calculated enthalpy of reaction	TmNO3+2
+
+Tm+3 + NO3- = TmNO3+2
+        -llnl_gamma 4.5
+        log_k 0.2148
+	-delta_H -33.7691 kJ/mol # Calculated enthalpy of reaction TmNO3+2
 #	Enthalpy of formation:	-226 kcal/mol
-        -analytic 1.1085e+001 2.4898e-002 2.5664e+003 -1.0861e+001 4.0043e+001
+        -analytic 1.1085e+1 2.4898e-2 2.5664e+3 -1.0861e+1 4.0043e+1
 #       -Range:  0-300
 
-1.0000 Tm+++ + 1.0000 H2O  =  TmO+ +2.0000 H+
-        -llnl_gamma           4.0    
-        log_k           -15.8972
-	-delta_H	105.508	kJ/mol	# Calculated enthalpy of reaction	TmO+
+Tm+3 + H2O = TmO+ + 2 H+
+        -llnl_gamma 4
+        log_k -15.8972
+	-delta_H 105.508 kJ/mol # Calculated enthalpy of reaction TmO+
 #	Enthalpy of formation:	-211.6 kcal/mol
-        -analytic 1.7572e+002 2.8756e-002 -1.3096e+004 -6.3150e+001 -2.0441e+002
+        -analytic 1.7572e+2 2.8756e-2 -1.3096e+4 -6.315e+1 -2.0441e+2
 #       -Range:  0-300
 
-2.0000 H2O + 1.0000 Tm+++  =  TmO2- +4.0000 H+
-        -llnl_gamma           4.0    
-        log_k           -32.6741
-	-delta_H	266.663	kJ/mol	# Calculated enthalpy of reaction	TmO2-
+2 H2O + Tm+3 = TmO2- + 4 H+
+        -llnl_gamma 4
+        log_k -32.6741
+	-delta_H 266.663 kJ/mol # Calculated enthalpy of reaction TmO2-
 #	Enthalpy of formation:	-241.4 kcal/mol
-        -analytic 3.3118e+001 -5.2802e-003 -1.1318e+004 -8.4764e+000 -4.6998e+005
+        -analytic 3.3118e+1 -5.2802e-3 -1.1318e+4 -8.4764e+0 -4.6998e+5
 #       -Range:  0-300
 
-2.0000 H2O + 1.0000 Tm+++  =  TmO2H +3.0000 H+
-        -llnl_gamma           3.0    
-        log_k           -24.1712
-	-delta_H	211.853	kJ/mol	# Calculated enthalpy of reaction	TmO2H
+2 H2O + Tm+3 = TmO2H + 3 H+
+        -llnl_gamma 3
+        log_k -24.1712
+	-delta_H 211.853 kJ/mol # Calculated enthalpy of reaction TmO2H
 #	Enthalpy of formation:	-254.5 kcal/mol
-        -analytic 3.1648e+002 4.4527e-002 -2.1821e+004 -1.1345e+002 -3.4059e+002
+        -analytic 3.1648e+2 4.4527e-2 -2.1821e+4 -1.1345e+2 -3.4059e+2
 #       -Range:  0-300
 
-1.0000 Tm+++ + 1.0000 H2O  =  TmOH++ +1.0000 H+
-        -llnl_gamma           4.5    
-        log_k           -7.6876
-	-delta_H	74.5463	kJ/mol	# Calculated enthalpy of reaction	TmOH+2
+Tm+3 + H2O = TmOH+2 + H+
+        -llnl_gamma 4.5
+        log_k -7.6876
+	-delta_H 74.5463 kJ/mol # Calculated enthalpy of reaction TmOH+2
 #	Enthalpy of formation:	-219 kcal/mol
-        -analytic 5.7572e+001 1.1162e-002 -5.6381e+003 -2.0074e+001 -8.7994e+001
+        -analytic 5.7572e+1 1.1162e-2 -5.6381e+3 -2.0074e+1 -8.7994e+1
 #       -Range:  0-300
 
-1.0000 Tm+++ + 1.0000 HPO4--  =  TmPO4 +1.0000 H+
-        -llnl_gamma           3.0    
-        log_k           +0.4782
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	TmPO4
+Tm+3 + HPO4-2 = TmPO4 + H+
+        -llnl_gamma 3
+        log_k 0.4782
+	-delta_H 0 # Not possible to calculate enthalpy of reaction TmPO4
 #	Enthalpy of formation:	-0 kcal/mol
- 
-1.0000 Tm+++ + 1.0000 SO4--  =  TmSO4+
-        -llnl_gamma           4.0    
-        log_k           +3.5697
-	-delta_H	19.9995	kJ/mol	# Calculated enthalpy of reaction	TmSO4+
+
+Tm+3 + SO4-2 = TmSO4+
+        -llnl_gamma 4
+        log_k 3.5697
+	-delta_H 19.9995 kJ/mol # Calculated enthalpy of reaction TmSO4+
 #	Enthalpy of formation:	-381.12 kcal/mol
-        -analytic 3.0441e+002 8.6070e-002 -8.9592e+003 -1.1979e+002 -1.3989e+002
+        -analytic 3.0441e+2 8.607e-2 -8.9592e+3 -1.1979e+2 -1.3989e+2
 #       -Range:  0-300
 
-4.0000 HCO3- + 1.0000 U++++  =  U(CO3)4---- +4.0000 H+
-        -llnl_gamma           4.0    
-        log_k           -6.2534
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	U(CO3)4-4
+4 HCO3- + U+4 = U(CO3)4-4 + 4 H+
+        -llnl_gamma 4
+        log_k -6.2534
+	-delta_H 0 # Not possible to calculate enthalpy of reaction U(CO3)4-4
 #	Enthalpy of formation:	-0 kcal/mol
- 
-5.0000 HCO3- + 1.0000 U++++  =  U(CO3)5-6 +5.0000 H+
-        -llnl_gamma           4.0    
-        log_k           -17.7169
-	-delta_H	53.5172	kJ/mol	# Calculated enthalpy of reaction	U(CO3)5-6
+
+5 HCO3- + U+4 = U(CO3)5-6 + 5 H+
+        -llnl_gamma 4
+        log_k -17.7169
+	-delta_H 53.5172 kJ/mol # Calculated enthalpy of reaction U(CO3)5-6
 #	Enthalpy of formation:	-3987.35 kJ/mol
-        -analytic 6.3020e+002 1.9391e-001 -1.9238e+004 -2.5912e+002 -3.0038e+002
+        -analytic 6.302e+2 1.9391e-1 -1.9238e+4 -2.5912e+2 -3.0038e+2
 #       -Range:  0-300
 
-2.0000 NO3- + 1.0000 U++++  =  U(NO3)2++
-        -llnl_gamma           4.5    
-        log_k           +2.2610
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	U(NO3)2+2
+2 NO3- + U+4 = U(NO3)2+2
+        -llnl_gamma 4.5
+        log_k 2.261
+	-delta_H 0 # Not possible to calculate enthalpy of reaction U(NO3)2+2
 #	Enthalpy of formation:	-0 kcal/mol
- 
-4.0000 H2O + 1.0000 U++++  =  U(OH)4 +4.0000 H+
-        -llnl_gamma           3.0    
-        log_k           -4.57
-	-delta_H	78.7553	kJ/mol	# Calculated enthalpy of reaction	U(OH)4
+
+4 H2O + U+4 = U(OH)4 + 4 H+
+        -llnl_gamma 3
+        log_k -4.57
+	-delta_H 78.7553 kJ/mol # Calculated enthalpy of reaction U(OH)4
 #	Enthalpy of formation:	-1655.8 kJ/mol
-        -analytic 2.6685e+002 9.8204e-002 -9.4428e+003 -1.0871e+002 -1.6045e+002
+        -analytic 2.6685e+2 9.8204e-2 -9.4428e+3 -1.0871e+2 -1.6045e+2
 #       -Range:  0-200
 
-2.0000 Thiocyanate- + 1.0000 U++++  =  U(Thiocyanate)2++
-        -llnl_gamma           4.5    
-        log_k           +4.2600
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	U(Thiocyanate)2+2
+2 Thiocyanate- + U+4 = U(Thiocyanate)2+2
+        -llnl_gamma 4.5
+        log_k 4.26
+	-delta_H 0 # Not possible to calculate enthalpy of reaction U(Thiocyanate)2+2
 #	Enthalpy of formation:	-456.4 kJ/mol
-        -analytic 6.2193e+000 2.7673e-002 2.4326e+003 -7.4158e+000 3.7957e+001
+        -analytic 6.2193e+0 2.7673e-2 2.4326e+3 -7.4158e+0 3.7957e+1
 #       -Range:  0-300
 
-2.0000 SO4-- + 1.0000 U++++  =  U(SO4)2
-        -llnl_gamma           3.0    
-        log_k           +10.3507
-	-delta_H	33.2232	kJ/mol	# Calculated enthalpy of reaction	U(SO4)2
+2 SO4-2 + U+4 = U(SO4)2
+        -llnl_gamma 3
+        log_k 10.3507
+	-delta_H 33.2232 kJ/mol # Calculated enthalpy of reaction U(SO4)2
 #	Enthalpy of formation:	-2377.18 kJ/mol
-        -analytic 4.9476e+002 1.7832e-001 -1.1901e+004 -2.0111e+002 -2.0227e+002
+        -analytic 4.9476e+2 1.7832e-1 -1.1901e+4 -2.0111e+2 -2.0227e+2
 #       -Range:  0-200
 
-1.0000 U++++ + 1.0000 Br-  =  UBr+++
-        -llnl_gamma           5.0    
-        log_k           +1.4240
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	UBr+3
+U+4 + Br- = UBr+3
+        -llnl_gamma 5
+        log_k 1.424
+	-delta_H 0 # Not possible to calculate enthalpy of reaction UBr+3
 #	Enthalpy of formation:	-0 kcal/mol
- 
-1.0000 U++++ + 1.0000 Cl-  =  UCl+++
-        -llnl_gamma           5.0    
-        log_k           +1.7073
-	-delta_H	-18.9993	kJ/mol	# Calculated enthalpy of reaction	UCl+3
+
+U+4 + Cl- = UCl+3
+        -llnl_gamma 5
+        log_k 1.7073
+	-delta_H -18.9993 kJ/mol # Calculated enthalpy of reaction UCl+3
 #	Enthalpy of formation:	-777.279 kJ/mol
-        -analytic 9.4418e+001 4.1718e-002 -7.0675e+002 -4.1532e+001 -1.1056e+001
+        -analytic 9.4418e+1 4.1718e-2 -7.0675e+2 -4.1532e+1 -1.1056e+1
 #       -Range:  0-300
 
-1.0000 U++++ + 1.0000 F-  =  UF+++
-        -llnl_gamma           5.0    
-        log_k           +9.2403
-	-delta_H	-5.6024	kJ/mol	# Calculated enthalpy of reaction	UF+3
+U+4 + F- = UF+3
+        -llnl_gamma 5
+        log_k 9.2403
+	-delta_H -5.6024 kJ/mol # Calculated enthalpy of reaction UF+3
 #	Enthalpy of formation:	-932.15 kJ/mol
-        -analytic 1.1828e+002 3.8097e-002 -2.2531e+003 -4.5594e+001 -3.5193e+001
+        -analytic 1.1828e+2 3.8097e-2 -2.2531e+3 -4.5594e+1 -3.5193e+1
 #       -Range:  0-300
 
-2.0000 F- + 1.0000 U++++  =  UF2++
-        -llnl_gamma           4.5    
-        log_k           +16.1505
-	-delta_H	-3.5048	kJ/mol	# Calculated enthalpy of reaction	UF2+2
+2 F- + U+4 = UF2+2
+        -llnl_gamma 4.5
+        log_k 16.1505
+	-delta_H -3.5048 kJ/mol # Calculated enthalpy of reaction UF2+2
 #	Enthalpy of formation:	-1265.4 kJ/mol
-        -analytic 2.3537e+002 7.7064e-002 -4.8455e+003 -9.1296e+001 -7.5679e+001
+        -analytic 2.3537e+2 7.7064e-2 -4.8455e+3 -9.1296e+1 -7.5679e+1
 #       -Range:  0-300
 
-3.0000 F- + 1.0000 U++++  =  UF3+
-        -llnl_gamma           4.0    
-        log_k           +21.4806
-	-delta_H	0.4938	kJ/mol	# Calculated enthalpy of reaction	UF3+
+3 F- + U+4 = UF3+
+        -llnl_gamma 4
+        log_k 21.4806
+	-delta_H 0.4938 kJ/mol # Calculated enthalpy of reaction UF3+
 #	Enthalpy of formation:	-1596.75 kJ/mol
-        -analytic 3.5097e+002 1.1714e-001 -7.4569e+003 -1.3714e+002 -1.1646e+002
+        -analytic 3.5097e+2 1.1714e-1 -7.4569e+3 -1.3714e+2 -1.1646e+2
 #       -Range:  0-300
 
-4.0000 F- + 1.0000 U++++  =  UF4
-        -llnl_gamma           3.0    
-        log_k           +25.4408
-	-delta_H	-4.2146	kJ/mol	# Calculated enthalpy of reaction	UF4
+4 F- + U+4 = UF4
+        -llnl_gamma 3
+        log_k 25.4408
+	-delta_H -4.2146 kJ/mol # Calculated enthalpy of reaction UF4
 #	Enthalpy of formation:	-1936.81 kJ/mol
-        -analytic 7.8549e+002 2.7922e-001 -1.6213e+004 -3.1881e+002 -2.7559e+002
+        -analytic 7.8549e+2 2.7922e-1 -1.6213e+4 -3.1881e+2 -2.7559e+2
 #       -Range:  0-200
 
-5.0000 F- + 1.0000 U++++  =  UF5-
-        -llnl_gamma           4.0    
-        log_k           +26.8110
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	UF5-
+5 F- + U+4 = UF5-
+        -llnl_gamma 4
+        log_k 26.811
+	-delta_H 0 # Not possible to calculate enthalpy of reaction UF5-
 #	Enthalpy of formation:	-0 kcal/mol
- 
-6.0000 F- + 1.0000 U++++  =  UF6--
-        -llnl_gamma           4.0    
-        log_k           +28.8412
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	UF6-2
+
+6 F- + U+4 = UF6-2
+        -llnl_gamma 4
+        log_k 28.8412
+	-delta_H 0 # Not possible to calculate enthalpy of reaction UF6-2
 #	Enthalpy of formation:	-0 kcal/mol
- 
-1.0000 U++++ + 1.0000 I-  =  UI+++
-        -llnl_gamma           5.0    
-        log_k           +1.2151
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	UI+3
+
+U+4 + I- = UI+3
+        -llnl_gamma 5
+        log_k 1.2151
+	-delta_H 0 # Not possible to calculate enthalpy of reaction UI+3
 #	Enthalpy of formation:	-0 kcal/mol
- 
-1.0000 U++++ + 1.0000 NO3-  =  UNO3+++
-        -llnl_gamma           5.0    
-        log_k           +1.4506
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	UNO3+3
+
+U+4 + NO3- = UNO3+3
+        -llnl_gamma 5
+        log_k 1.4506
+	-delta_H 0 # Not possible to calculate enthalpy of reaction UNO3+3
 #	Enthalpy of formation:	-0 kcal/mol
- 
-2.0000 HCO3- + 1.0000 UO2++  =  UO2(CO3)2-- +2.0000 H+
-        -llnl_gamma           4.0    
-        log_k           -3.7467
-	-delta_H	47.9065	kJ/mol	# Calculated enthalpy of reaction	UO2(CO3)2-2
+
+2 HCO3- + UO2+2 = UO2(CO3)2-2 + 2 H+
+        -llnl_gamma 4
+        log_k -3.7467
+	-delta_H 47.9065 kJ/mol # Calculated enthalpy of reaction UO2(CO3)2-2
 #	Enthalpy of formation:	-2350.96 kJ/mol
-        -analytic 2.6569e+002 8.1552e-002 -9.0918e+003 -1.0638e+002 -1.4195e+002
+        -analytic 2.6569e+2 8.1552e-2 -9.0918e+3 -1.0638e+2 -1.4195e+2
 #       -Range:  0-300
 
-3.0000 HCO3- + 1.0000 UO2+  =  UO2(CO3)3-5 +3.0000 H+
-        -llnl_gamma           4.0    
-        log_k           -23.6241
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	UO2(CO3)3-5
+3 HCO3- + UO2+ = UO2(CO3)3-5 + 3 H+
+        -llnl_gamma 4
+        log_k -23.6241
+	-delta_H 0 # Not possible to calculate enthalpy of reaction UO2(CO3)3-5
 #	Enthalpy of formation:	-0 kcal/mol
- 
-3.0000 HCO3- + 1.0000 UO2++  =  UO2(CO3)3---- +3.0000 H+
-        -llnl_gamma           4.0    
-        log_k           -9.4302
-	-delta_H	4.9107	kJ/mol	# Calculated enthalpy of reaction	UO2(CO3)3-4
+
+3 HCO3- + UO2+2 = UO2(CO3)3-4 + 3 H+
+        -llnl_gamma 4
+        log_k -9.4302
+	-delta_H 4.9107 kJ/mol # Calculated enthalpy of reaction UO2(CO3)3-4
 #	Enthalpy of formation:	-3083.89 kJ/mol
-        -analytic 3.7918e+002 1.1789e-001 -1.0233e+004 -1.5738e+002 -1.5978e+002
+        -analytic 3.7918e+2 1.1789e-1 -1.0233e+4 -1.5738e+2 -1.5978e+2
 #       -Range:  0-300
 
-3.0000 H+ + 2.0000 HPO4-- + 1.0000 UO2++  =  UO2(H2PO4)(H3PO4)+
-        -llnl_gamma           4.0    
-        log_k           +22.7537
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	UO2(H2PO4)(H3PO4)+
+3 H+ + 2 HPO4-2 + UO2+2 = UO2(H2PO4)(H3PO4)+
+        -llnl_gamma 4
+        log_k 22.7537
+	-delta_H 0 # Not possible to calculate enthalpy of reaction UO2(H2PO4)(H3PO4)+
 #	Enthalpy of formation:	-0 kcal/mol
- 
-2.0000 HPO4-- + 2.0000 H+ + 1.0000 UO2++  =  UO2(H2PO4)2
-        -llnl_gamma           3.0    
-        log_k           +21.7437
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	UO2(H2PO4)2
+
+2 HPO4-2 + 2 H+ + UO2+2 = UO2(H2PO4)2
+        -llnl_gamma 3
+        log_k 21.7437
+	-delta_H 0 # Not possible to calculate enthalpy of reaction UO2(H2PO4)2
 #	Enthalpy of formation:	-0 kcal/mol
- 
-2.0000 IO3- + 1.0000 UO2++  =  UO2(IO3)2
-        -llnl_gamma           3.0    
-        log_k           +2.9969
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	UO2(IO3)2
+
+2 IO3- + UO2+2 = UO2(IO3)2
+        -llnl_gamma 3
+        log_k 2.9969
+	-delta_H 0 # Not possible to calculate enthalpy of reaction UO2(IO3)2
 #	Enthalpy of formation:	-0 kcal/mol
- 
-2.0000 N3- + 1.0000 UO2++  =  UO2(N3)2
-        -llnl_gamma           3.0    
-        log_k           +4.3301
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	UO2(N3)2
+
+2 N3- + UO2+2 = UO2(N3)2
+        -llnl_gamma 3
+        log_k 4.3301
+	-delta_H 0 # Not possible to calculate enthalpy of reaction UO2(N3)2
 #	Enthalpy of formation:	-0 kcal/mol
- 
-3.0000 N3- + 1.0000 UO2++  =  UO2(N3)3-
-        -llnl_gamma           4.0    
-        log_k           +5.7401
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	UO2(N3)3-
+
+3 N3- + UO2+2 = UO2(N3)3-
+        -llnl_gamma 4
+        log_k 5.7401
+	-delta_H 0 # Not possible to calculate enthalpy of reaction UO2(N3)3-
 #	Enthalpy of formation:	-0 kcal/mol
- 
-4.0000 N3- + 1.0000 UO2++  =  UO2(N3)4--
-        -llnl_gamma           4.0    
-        log_k           +4.9200
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	UO2(N3)4-2
+
+4 N3- + UO2+2 = UO2(N3)4-2
+        -llnl_gamma 4
+        log_k 4.92
+	-delta_H 0 # Not possible to calculate enthalpy of reaction UO2(N3)4-2
 #	Enthalpy of formation:	-0 kcal/mol
- 
-2.0000 H2O + 1.0000 UO2++  =  UO2(OH)2 +2.0000 H+
-        -llnl_gamma           3.0    
-        log_k           -10.3146
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	UO2(OH)2
+
+2 H2O + UO2+2 = UO2(OH)2 + 2 H+
+        -llnl_gamma 3
+        log_k -10.3146
+	-delta_H 0 # Not possible to calculate enthalpy of reaction UO2(OH)2
 #	Enthalpy of formation:	-0 kcal/mol
- 
-3.0000 H2O + 1.0000 UO2++  =  UO2(OH)3- +3.0000 H+
-        -llnl_gamma           4.0    
-        log_k           -19.2218
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	UO2(OH)3-
+
+3 H2O + UO2+2 = UO2(OH)3- + 3 H+
+        -llnl_gamma 4
+        log_k -19.2218
+	-delta_H 0 # Not possible to calculate enthalpy of reaction UO2(OH)3-
 #	Enthalpy of formation:	-0 kcal/mol
- 
-4.0000 H2O + 1.0000 UO2++  =  UO2(OH)4-- +4.0000 H+
-        -llnl_gamma           4.0    
-        log_k           -33.0291
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	UO2(OH)4-2
+
+4 H2O + UO2+2 = UO2(OH)4-2 + 4 H+
+        -llnl_gamma 4
+        log_k -33.0291
+	-delta_H 0 # Not possible to calculate enthalpy of reaction UO2(OH)4-2
 #	Enthalpy of formation:	-0 kcal/mol
- 
-2.0000 Thiocyanate- + 1.0000 UO2++  =  UO2(Thiocyanate)2
-        -llnl_gamma           3.0    
-        log_k           +1.2401
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	UO2(Thiocyanate)2
+
+2 Thiocyanate- + UO2+2 = UO2(Thiocyanate)2
+        -llnl_gamma 3
+        log_k 1.2401
+	-delta_H 0 # Not possible to calculate enthalpy of reaction UO2(Thiocyanate)2
 #	Enthalpy of formation:	-857.3 kJ/mol
-        -analytic 9.4216e+001 3.2840e-002 -2.4849e+003 -3.8162e+001 -4.2231e+001
+        -analytic 9.4216e+1 3.284e-2 -2.4849e+3 -3.8162e+1 -4.2231e+1
 #       -Range:  0-200
 
-3.0000 Thiocyanate- + 1.0000 UO2++  =  UO2(Thiocyanate)3-
-        -llnl_gamma           4.0    
-        log_k           +2.1001
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	UO2(Thiocyanate)3-
+3 Thiocyanate- + UO2+2 = UO2(Thiocyanate)3-
+        -llnl_gamma 4
+        log_k 2.1001
+	-delta_H 0 # Not possible to calculate enthalpy of reaction UO2(Thiocyanate)3-
 #	Enthalpy of formation:	-783.8 kJ/mol
-        -analytic 1.6622e+001 2.2714e-002 4.9707e+002 -9.2785e+000 7.7512e+000
+        -analytic 1.6622e+1 2.2714e-2 4.9707e+2 -9.2785e+0 7.7512e+0
 #       -Range:  0-300
 
-2.0000 SO3-- + 1.0000 UO2++  =  UO2(SO3)2--
-        -llnl_gamma           4.0    
-        log_k           +7.9101
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	UO2(SO3)2-2
+2 SO3-2 + UO2+2 = UO2(SO3)2-2
+        -llnl_gamma 4
+        log_k 7.9101
+	-delta_H 0 # Not possible to calculate enthalpy of reaction UO2(SO3)2-2
 #	Enthalpy of formation:	-0 kcal/mol
- 
-2.0000 SO4-- + 1.0000 UO2++  =  UO2(SO4)2--
-        -llnl_gamma           4.0    
-        log_k           +3.9806
-	-delta_H	35.6242	kJ/mol	# Calculated enthalpy of reaction	UO2(SO4)2-2
+
+2 SO4-2 + UO2+2 = UO2(SO4)2-2
+        -llnl_gamma 4
+        log_k 3.9806
+	-delta_H 35.6242 kJ/mol # Calculated enthalpy of reaction UO2(SO4)2-2
 #	Enthalpy of formation:	-2802.58 kJ/mol
-        -analytic 3.9907e+002 1.3536e-001 -1.0813e+004 -1.6130e+002 -1.6884e+002
+        -analytic 3.9907e+2 1.3536e-1 -1.0813e+4 -1.613e+2 -1.6884e+2
 #       -Range:  0-300
 
-1.0000 UO2++ + 1.0000 Br-  =  UO2Br+
-        -llnl_gamma           4.0    
-        log_k           +0.1840
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	UO2Br+
+UO2+2 + Br- = UO2Br+
+        -llnl_gamma 4
+        log_k 0.184
+	-delta_H 0 # Not possible to calculate enthalpy of reaction UO2Br+
 #	Enthalpy of formation:	-0 kcal/mol
- 
-1.0000 UO2++ + 1.0000 BrO3-  =  UO2BrO3+
-        -llnl_gamma           4.0    
-        log_k           +0.5510
-	-delta_H	0.46952	kJ/mol	# Calculated enthalpy of reaction	UO2BrO3+
+
+UO2+2 + BrO3- = UO2BrO3+
+        -llnl_gamma 4
+        log_k 0.551
+	-delta_H 0.46952 kJ/mol # Calculated enthalpy of reaction UO2BrO3+
 #	Enthalpy of formation:	-1085.6 kJ/mol
-        -analytic 8.2618e+001 2.6921e-002 -2.0144e+003 -3.3673e+001 -3.1457e+001
+        -analytic 8.2618e+1 2.6921e-2 -2.0144e+3 -3.3673e+1 -3.1457e+1
 #       -Range:  0-300
 
-1.0000 UO2++ + 1.0000 HCO3-  =  UO2CO3 +1.0000 H+
-        -llnl_gamma           3.0    
-        log_k           -0.6634
-	-delta_H	19.7032	kJ/mol	# Calculated enthalpy of reaction	UO2CO3
+UO2+2 + HCO3- = UO2CO3 + H+
+        -llnl_gamma 3
+        log_k -0.6634
+	-delta_H 19.7032 kJ/mol # Calculated enthalpy of reaction UO2CO3
 #	Enthalpy of formation:	-1689.23 kJ/mol
-        -analytic 7.3898e+001 2.8127e-002 -2.4347e+003 -3.0217e+001 -4.1371e+001
+        -analytic 7.3898e+1 2.8127e-2 -2.4347e+3 -3.0217e+1 -4.1371e+1
 #       -Range:  0-200
 
-1.0000 UO2++ + 1.0000 Cl-  =  UO2Cl+
-        -llnl_gamma           4.0    
-        log_k           +0.1572
-	-delta_H	8.00167	kJ/mol	# Calculated enthalpy of reaction	UO2Cl+
+UO2+2 + Cl- = UO2Cl+
+        -llnl_gamma 4
+        log_k 0.1572
+	-delta_H 8.00167 kJ/mol # Calculated enthalpy of reaction UO2Cl+
 #	Enthalpy of formation:	-1178.08 kJ/mol
-        -analytic 9.8139e+001 3.8869e-002 -2.3178e+003 -4.1133e+001 -3.6196e+001
+        -analytic 9.8139e+1 3.8869e-2 -2.3178e+3 -4.1133e+1 -3.6196e+1
 #       -Range:  0-300
 
-2.0000 Cl- + 1.0000 UO2++  =  UO2Cl2
-        -llnl_gamma           3.0    
-        log_k           -1.1253
-	-delta_H	15.0013	kJ/mol	# Calculated enthalpy of reaction	UO2Cl2
+2 Cl- + UO2+2 = UO2Cl2
+        -llnl_gamma 3
+        log_k -1.1253
+	-delta_H 15.0013 kJ/mol # Calculated enthalpy of reaction UO2Cl2
 #	Enthalpy of formation:	-1338.16 kJ/mol
-        -analytic 3.4087e+001 1.3840e-002 -1.3664e+003 -1.4043e+001 -2.3216e+001
+        -analytic 3.4087e+1 1.384e-2 -1.3664e+3 -1.4043e+1 -2.3216e+1
 #       -Range:  0-200
 
-1.0000 UO2++ + 1.0000 ClO3-  =  UO2ClO3+
-        -llnl_gamma           4.0    
-        log_k           +0.4919
-	-delta_H	-3.9266	kJ/mol	# Calculated enthalpy of reaction	UO2ClO3+
+UO2+2 + ClO3- = UO2ClO3+
+        -llnl_gamma 4
+        log_k 0.4919
+	-delta_H -3.9266 kJ/mol # Calculated enthalpy of reaction UO2ClO3+
 #	Enthalpy of formation:	-1126.9 kJ/mol
-        -analytic 9.6263e+001 2.8926e-002 -2.3068e+003 -3.9057e+001 -3.6025e+001
+        -analytic 9.6263e+1 2.8926e-2 -2.3068e+3 -3.9057e+1 -3.6025e+1
 #       -Range:  0-300
 
-1.0000 UO2++ + 1.0000 F-  =  UO2F+
-        -llnl_gamma           4.0    
-        log_k           +5.0502
-	-delta_H	1.6976	kJ/mol	# Calculated enthalpy of reaction	UO2F+
+UO2+2 + F- = UO2F+
+        -llnl_gamma 4
+        log_k 5.0502
+	-delta_H 1.6976 kJ/mol # Calculated enthalpy of reaction UO2F+
 #	Enthalpy of formation:	-1352.65 kJ/mol
-        -analytic 1.1476e+002 4.0682e-002 -2.4467e+003 -4.5914e+001 -3.8212e+001
+        -analytic 1.1476e+2 4.0682e-2 -2.4467e+3 -4.5914e+1 -3.8212e+1
 #       -Range:  0-300
 
-2.0000 F- + 1.0000 UO2++  =  UO2F2
-        -llnl_gamma           3.0    
-        log_k           +8.5403
-	-delta_H	2.0962	kJ/mol	# Calculated enthalpy of reaction	UO2F2
+2 F- + UO2+2 = UO2F2
+        -llnl_gamma 3
+        log_k 8.5403
+	-delta_H 2.0962 kJ/mol # Calculated enthalpy of reaction UO2F2
 #	Enthalpy of formation:	-1687.6 kJ/mol
-        -analytic 2.7673e+002 9.9190e-002 -5.8371e+003 -1.1242e+002 -9.9219e+001
+        -analytic 2.7673e+2 9.919e-2 -5.8371e+3 -1.1242e+2 -9.9219e+1
 #       -Range:  0-200
 
-3.0000 F- + 1.0000 UO2++  =  UO2F3-
-        -llnl_gamma           4.0    
-        log_k           +10.7806
-	-delta_H	2.3428	kJ/mol	# Calculated enthalpy of reaction	UO2F3-
+3 F- + UO2+2 = UO2F3-
+        -llnl_gamma 4
+        log_k 10.7806
+	-delta_H 2.3428 kJ/mol # Calculated enthalpy of reaction UO2F3-
 #	Enthalpy of formation:	-2022.7 kJ/mol
-        -analytic 3.3383e+002 9.2160e-002 -8.7975e+003 -1.2972e+002 -1.3738e+002
+        -analytic 3.3383e+2 9.216e-2 -8.7975e+3 -1.2972e+2 -1.3738e+2
 #       -Range:  0-300
 
-4.0000 F- + 1.0000 UO2++  =  UO2F4--
-        -llnl_gamma           4.0    
-        log_k           +11.5407
-	-delta_H	0.2814	kJ/mol	# Calculated enthalpy of reaction	UO2F4-2
+4 F- + UO2+2 = UO2F4-2
+        -llnl_gamma 4
+        log_k 11.5407
+	-delta_H 0.2814 kJ/mol # Calculated enthalpy of reaction UO2F4-2
 #	Enthalpy of formation:	-2360.11 kJ/mol
-        -analytic 4.4324e+002 1.3808e-001 -1.0705e+004 -1.7657e+002 -1.6718e+002
+        -analytic 4.4324e+2 1.3808e-1 -1.0705e+4 -1.7657e+2 -1.6718e+2
 #       -Range:  0-300
 
-1.0000 UO2++ + 1.0000 HPO4-- + 1.0000 H+  =  UO2H2PO4+
-        -llnl_gamma           4.0    
-        log_k           +11.6719
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	UO2H2PO4+
+UO2+2 + HPO4-2 + H+ = UO2H2PO4+
+        -llnl_gamma 4
+        log_k 11.6719
+	-delta_H 0 # Not possible to calculate enthalpy of reaction UO2H2PO4+
 #	Enthalpy of formation:	-0 kcal/mol
- 
-2.0000 H+ + 1.0000 UO2++ + 1.0000 HPO4--  =  UO2H3PO4++
-        -llnl_gamma           4.5    
-        log_k           +11.3119
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	UO2H3PO4+2
+
+2 H+ + UO2+2 + HPO4-2 = UO2H3PO4+2
+        -llnl_gamma 4.5
+        log_k 11.3119
+	-delta_H 0 # Not possible to calculate enthalpy of reaction UO2H3PO4+2
 #	Enthalpy of formation:	-0 kcal/mol
- 
-1.0000 UO2++ + 1.0000 HPO4--  =  UO2HPO4
-        -llnl_gamma           3.0    
-        log_k           +8.4398
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	UO2HPO4
+
+UO2+2 + HPO4-2 = UO2HPO4
+        -llnl_gamma 3
+        log_k 8.4398
+	-delta_H 0 # Not possible to calculate enthalpy of reaction UO2HPO4
 #	Enthalpy of formation:	-0 kcal/mol
- 
-1.0000 UO2++ + 1.0000 IO3-  =  UO2IO3+
-        -llnl_gamma           4.0    
-        log_k           +1.7036
-	-delta_H	11.4336	kJ/mol	# Calculated enthalpy of reaction	UO2IO3+
+
+UO2+2 + IO3- = UO2IO3+
+        -llnl_gamma 4
+        log_k 1.7036
+	-delta_H 11.4336 kJ/mol # Calculated enthalpy of reaction UO2IO3+
 #	Enthalpy of formation:	-1228.9 kJ/mol
-        -analytic 1.0428e+002 2.9620e-002 -3.2441e+003 -4.0618e+001 -5.0651e+001
+        -analytic 1.0428e+2 2.962e-2 -3.2441e+3 -4.0618e+1 -5.0651e+1
 #       -Range:  0-300
 
-1.0000 UO2++ + 1.0000 N3-  =  UO2N3+
-        -llnl_gamma           4.0    
-        log_k           +2.5799
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	UO2N3+
+UO2+2 + N3- = UO2N3+
+        -llnl_gamma 4
+        log_k 2.5799
+	-delta_H 0 # Not possible to calculate enthalpy of reaction UO2N3+
 #	Enthalpy of formation:	-0 kcal/mol
- 
-1.0000 UO2++ + 1.0000 NO3-  =  UO2NO3+
-        -llnl_gamma           4.0    
-        log_k           +0.2805
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	UO2NO3+
+
+UO2+2 + NO3- = UO2NO3+
+        -llnl_gamma 4
+        log_k 0.2805
+	-delta_H 0 # Not possible to calculate enthalpy of reaction UO2NO3+
 #	Enthalpy of formation:	-0 kcal/mol
- 
-1.0000 UO2++ + 1.0000 H2O  =  UO2OH+ +1.0000 H+
-        -llnl_gamma           4.0    
-        log_k           -5.2073
-	-delta_H	43.1813	kJ/mol	# Calculated enthalpy of reaction	UO2OH+
+
+UO2+2 + H2O = UO2OH+ + H+
+        -llnl_gamma 4
+        log_k -5.2073
+	-delta_H 43.1813 kJ/mol # Calculated enthalpy of reaction UO2OH+
 #	Enthalpy of formation:	-1261.66 kJ/mol
-        -analytic 3.4387e+001 6.0811e-003 -3.3068e+003 -1.2252e+001 -5.1609e+001
+        -analytic 3.4387e+1 6.0811e-3 -3.3068e+3 -1.2252e+1 -5.1609e+1
 #       -Range:  0-300
 
-1.0000 UO2++ + 1.0000 HPO4--  =  UO2PO4- +1.0000 H+
-        -llnl_gamma           4.0    
-        log_k           +2.0798
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	UO2PO4-
+UO2+2 + HPO4-2 = UO2PO4- + H+
+        -llnl_gamma 4
+        log_k 2.0798
+	-delta_H 0 # Not possible to calculate enthalpy of reaction UO2PO4-
 #	Enthalpy of formation:	-0 kcal/mol
- 
+
 #2.0000 SO3-- + 2.0000 H+ + 1.0000 UO2++  =  UO2S2O3 +1.0000 H2O +1.0000 O2
 #S2O3--  + O2  + H2O = 2.0000 H+  + 2.0000 SO3--   log_k          40.2906
-S2O3-- + UO2++ = UO2S2O3 
-        -llnl_gamma           3.0    
+S2O3-2 + UO2+2 = UO2S2O3
+        -llnl_gamma 3
 #        log_k           -38.0666
 	log_k 2.224
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	UO2S2O3
+	-delta_H 0 # Not possible to calculate enthalpy of reaction UO2S2O3
 #	Enthalpy of formation:	-0 kcal/mol
- 
-1.0000 UO2++ + 1.0000 Thiocyanate-  =  UO2Thiocyanate+
-        -llnl_gamma           4.0    
-        log_k           +1.4000
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	UO2Thiocyanate+
+
+UO2+2 + Thiocyanate- = UO2Thiocyanate+
+        -llnl_gamma 4
+        log_k 1.4
+	-delta_H 0 # Not possible to calculate enthalpy of reaction UO2Thiocyanate+
 #	Enthalpy of formation:	-939.38 kJ/mol
-        -analytic 4.7033e+000 1.2562e-002 4.9095e+002 -3.5097e+000 7.6593e+000
+        -analytic 4.7033e+0 1.2562e-2 4.9095e+2 -3.5097e+0 7.6593e+0
 #       -Range:  0-300
 
-1.0000 UO2++ + 1.0000 SO3--  =  UO2SO3
-        -llnl_gamma           3.0    
-        log_k           +6.7532
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	UO2SO3
+UO2+2 + SO3-2 = UO2SO3
+        -llnl_gamma 3
+        log_k 6.7532
+	-delta_H 0 # Not possible to calculate enthalpy of reaction UO2SO3
 #	Enthalpy of formation:	-0 kcal/mol
- 
-1.0000 UO2++ + 1.0000 SO4--  =  UO2SO4
-        -llnl_gamma           3.0    
-        log_k           +3.0703
-	-delta_H	19.7626	kJ/mol	# Calculated enthalpy of reaction	UO2SO4
+
+UO2+2 + SO4-2 = UO2SO4
+        -llnl_gamma 3
+        log_k 3.0703
+	-delta_H 19.7626 kJ/mol # Calculated enthalpy of reaction UO2SO4
 #	Enthalpy of formation:	-1908.84 kJ/mol
-        -analytic 1.9514e+002 7.0951e-002 -4.9949e+003 -7.9394e+001 -8.4888e+001
+        -analytic 1.9514e+2 7.0951e-2 -4.9949e+3 -7.9394e+1 -8.4888e+1
 #       -Range:  0-200
 
-1.0000 U++++ + 1.0000 H2O  =  UOH+++ +1.0000 H+
-        -llnl_gamma           5.0    
-        log_k           -0.5472
-	-delta_H	46.9183	kJ/mol	# Calculated enthalpy of reaction	UOH+3
+U+4 + H2O = UOH+3 + H+
+        -llnl_gamma 5
+        log_k -0.5472
+	-delta_H 46.9183 kJ/mol # Calculated enthalpy of reaction UOH+3
 #	Enthalpy of formation:	-830.12 kJ/mol
-        -analytic 4.0793e+001 1.3563e-003 -3.8441e+003 -1.1659e+001 -5.9996e+001
+        -analytic 4.0793e+1 1.3563e-3 -3.8441e+3 -1.1659e+1 -5.9996e+1
 #       -Range:  0-300
 
-1.0000 U++++ + 1.0000 Thiocyanate-  =  UThiocyanate+++
-        -llnl_gamma           5.0    
-        log_k           +2.9700
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	UThiocyanate+3
+U+4 + Thiocyanate- = UThiocyanate+3
+        -llnl_gamma 5
+        log_k 2.97
+	-delta_H 0 # Not possible to calculate enthalpy of reaction UThiocyanate+3
 #	Enthalpy of formation:	-541.8 kJ/mol
-        -analytic 4.0286e-001 1.5909e-002 2.3026e+003 -3.9973e+000 3.5929e+001
+        -analytic 4.0286e-1 1.5909e-2 2.3026e+3 -3.9973e+0 3.5929e+1
 #       -Range:  0-300
 
-1.0000 U++++ + 1.0000 SO4--  =  USO4++
-        -llnl_gamma           4.5    
-        log_k           +6.5003
-	-delta_H	8.2616	kJ/mol	# Calculated enthalpy of reaction	USO4+2
+U+4 + SO4-2 = USO4+2
+        -llnl_gamma 4.5
+        log_k 6.5003
+	-delta_H 8.2616 kJ/mol # Calculated enthalpy of reaction USO4+2
 #	Enthalpy of formation:	-1492.54 kJ/mol
-        -analytic 1.9418e+002 7.5458e-002 -4.0646e+003 -7.9416e+001 -6.3482e+001
+        -analytic 1.9418e+2 7.5458e-2 -4.0646e+3 -7.9416e+1 -6.3482e+1
 #       -Range:  0-300
 
-2.0000 H2O + 1.0000 V+++  =  V(OH)2+ +2.0000 H+
-        -llnl_gamma           4.0    
-        log_k           -5.9193
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	V(OH)2+
+2 H2O + V+3 = V(OH)2+ + 2 H+
+        -llnl_gamma 4
+        log_k -5.9193
+	-delta_H 0 # Not possible to calculate enthalpy of reaction V(OH)2+
 #	Enthalpy of formation:	-0 kcal/mol
- 
-2.0000 V+++ + 2.0000 H2O  =  V2(OH)2++++ +2.0000 H+
-        -llnl_gamma           5.5    
-        log_k           -3.8
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	V2(OH)2+4
+
+2 V+3 + 2 H2O = V2(OH)2+4 + 2 H+
+        -llnl_gamma 5.5
+        log_k -3.8
+	-delta_H 0 # Not possible to calculate enthalpy of reaction V2(OH)2+4
 #	Enthalpy of formation:	-0 kcal/mol
- 
-2.0000 H2O + 1.0000 VO2+  =  VO(OH)3 +1.0000 H+
-        -llnl_gamma           3.0    
-        log_k           -3.3
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	VO(OH)3
+
+2 H2O + VO2+ = VO(OH)3 + H+
+        -llnl_gamma 3
+        log_k -3.3
+	-delta_H 0 # Not possible to calculate enthalpy of reaction VO(OH)3
 #	Enthalpy of formation:	-0 kcal/mol
- 
-2.0000 HPO4-- + 1.0000 VO2+  =  VO2(HPO4)2---
-        -llnl_gamma           4.0    
-        log_k           +8.6000
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	VO2(HPO4)2-3
+
+2 HPO4-2 + VO2+ = VO2(HPO4)2-3
+        -llnl_gamma 4
+        log_k 8.6
+	-delta_H 0 # Not possible to calculate enthalpy of reaction VO2(HPO4)2-3
 #	Enthalpy of formation:	-0 kcal/mol
- 
-2.0000 H2O + 1.0000 VO2+  =  VO2(OH)2- +2.0000 H+
-        -llnl_gamma           4.0    
-        log_k           -7.3
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	VO2(OH)2-
+
+2 H2O + VO2+ = VO2(OH)2- + 2 H+
+        -llnl_gamma 4
+        log_k -7.3
+	-delta_H 0 # Not possible to calculate enthalpy of reaction VO2(OH)2-
 #	Enthalpy of formation:	-0 kcal/mol
- 
-1.0000 VO2+ + 1.0000 F-  =  VO2F
-        -llnl_gamma           3.0    
-        log_k           +3.3500
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	VO2F
+
+VO2+ + F- = VO2F
+        -llnl_gamma 3
+        log_k 3.35
+	-delta_H 0 # Not possible to calculate enthalpy of reaction VO2F
 #	Enthalpy of formation:	-0 kcal/mol
- 
-2.0000 F- + 1.0000 VO2+  =  VO2F2-
-        -llnl_gamma           4.0    
-        log_k           +5.8100
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	VO2F2-
+
+2 F- + VO2+ = VO2F2-
+        -llnl_gamma 4
+        log_k 5.81
+	-delta_H 0 # Not possible to calculate enthalpy of reaction VO2F2-
 #	Enthalpy of formation:	-0 kcal/mol
- 
-1.0000 VO2+ + 1.0000 HPO4-- + 1.0000 H+  =  VO2H2PO4
-        -llnl_gamma           3.0    
-        log_k           +1.6800
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	VO2H2PO4
+
+VO2+ + HPO4-2 + H+ = VO2H2PO4
+        -llnl_gamma 3
+        log_k 1.68
+	-delta_H 0 # Not possible to calculate enthalpy of reaction VO2H2PO4
 #	Enthalpy of formation:	-0 kcal/mol
- 
-1.0000 VO2+ + 1.0000 HPO4--  =  VO2HPO4-
-        -llnl_gamma           4.0    
-        log_k           +5.8300
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	VO2HPO4-
+
+VO2+ + HPO4-2 = VO2HPO4-
+        -llnl_gamma 4
+        log_k 5.83
+	-delta_H 0 # Not possible to calculate enthalpy of reaction VO2HPO4-
 #	Enthalpy of formation:	-0 kcal/mol
- 
-1.0000 VO2+ + 1.0000 SO4--  =  VO2SO4-
-        -llnl_gamma           4.0    
-        log_k           +1.5800
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	VO2SO4-
+
+VO2+ + SO4-2 = VO2SO4-
+        -llnl_gamma 4
+        log_k 1.58
+	-delta_H 0 # Not possible to calculate enthalpy of reaction VO2SO4-
 #	Enthalpy of formation:	-0 kcal/mol
- 
-1.0000 VO4--- + 1.0000 H+  =  VO3OH--
-        -llnl_gamma           4.0    
-        log_k           +14.2600
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	VO3OH-2
+
+VO4-3 + H+ = VO3OH-2
+        -llnl_gamma 4
+        log_k 14.26
+	-delta_H 0 # Not possible to calculate enthalpy of reaction VO3OH-2
 #	Enthalpy of formation:	-0 kcal/mol
- 
-1.0000 VO++ + 1.0000 F-  =  VOF+
-        -llnl_gamma           4.0    
-        log_k           +4.0000
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	VOF+
+
+VO+2 + F- = VOF+
+        -llnl_gamma 4
+        log_k 4
+	-delta_H 0 # Not possible to calculate enthalpy of reaction VOF+
 #	Enthalpy of formation:	-0 kcal/mol
- 
-2.0000 F- + 1.0000 VO++  =  VOF2
-        -llnl_gamma           3.0    
-        log_k           +6.7800
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	VOF2
+
+2 F- + VO+2 = VOF2
+        -llnl_gamma 3
+        log_k 6.78
+	-delta_H 0 # Not possible to calculate enthalpy of reaction VOF2
 #	Enthalpy of formation:	-0 kcal/mol
- 
-1.0000 V+++ + 1.0000 H2O  =  VOH++ +1.0000 H+
-        -llnl_gamma           4.5    
-        log_k           -2.26
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	VOH+2
+
+V+3 + H2O = VOH+2 + H+
+        -llnl_gamma 4.5
+        log_k -2.26
+	-delta_H 0 # Not possible to calculate enthalpy of reaction VOH+2
 #	Enthalpy of formation:	-0 kcal/mol
- 
-1.0000 VO++ + 1.0000 H2O  =  VOOH+ +1.0000 H+
-        -llnl_gamma           4.0    
-        log_k           -5.67
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	VOOH+
+
+VO+2 + H2O = VOOH+ + H+
+        -llnl_gamma 4
+        log_k -5.67
+	-delta_H 0 # Not possible to calculate enthalpy of reaction VOOH+
 #	Enthalpy of formation:	-0 kcal/mol
- 
-1.0000 VO++ + 1.0000 SO4--  =  VOSO4
-        -llnl_gamma           3.0    
-        log_k           +2.4800
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	VOSO4
+
+VO+2 + SO4-2 = VOSO4
+        -llnl_gamma 3
+        log_k 2.48
+	-delta_H 0 # Not possible to calculate enthalpy of reaction VOSO4
 #	Enthalpy of formation:	-0 kcal/mol
- 
-1.0000 V+++ + 1.0000 SO4--  =  VSO4+
-        -llnl_gamma           4.0    
-        log_k           +3.3300
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	VSO4+
+
+V+3 + SO4-2 = VSO4+
+        -llnl_gamma 4
+        log_k 3.33
+	-delta_H 0 # Not possible to calculate enthalpy of reaction VSO4+
 #	Enthalpy of formation:	-0 kcal/mol
- 
-2.0000 HAcetate + 1.0000 Y+++  =  Y(Acetate)2+ +2.0000 H+
-        -llnl_gamma           4.0    
-        log_k           -4.9844
-	-delta_H	-34.8109	kJ/mol	# Calculated enthalpy of reaction	Y(Acetate)2+
+
+2 HAcetate + Y+3 = Y(Acetate)2+ + 2 H+
+        -llnl_gamma 4
+        log_k -4.9844
+	-delta_H -34.8109 kJ/mol # Calculated enthalpy of reaction Y(Acetate)2+
 #	Enthalpy of formation:	-411.42 kcal/mol
-        -analytic -3.3011e+001 6.1979e-004 -7.7468e+002 9.6380e+000 5.8814e+005
+        -analytic -3.3011e+1 6.1979e-4 -7.7468e+2 9.638e+0 5.8814e+5
 #       -Range:  0-300
 
-3.0000 HAcetate + 1.0000 Y+++  =  Y(Acetate)3 +3.0000 H+
-        -llnl_gamma           3.0    
-        log_k           -8.3783
-	-delta_H	-58.4505	kJ/mol	# Calculated enthalpy of reaction	Y(Acetate)3
+3 HAcetate + Y+3 = Y(Acetate)3 + 3 H+
+        -llnl_gamma 3
+        log_k -8.3783
+	-delta_H -58.4505 kJ/mol # Calculated enthalpy of reaction Y(Acetate)3
 #	Enthalpy of formation:	-533.17 kcal/mol
-        -analytic -3.0086e+001 4.0213e-003 -1.1444e+003 6.1794e+000 8.0827e+005
+        -analytic -3.0086e+1 4.0213e-3 -1.1444e+3 6.1794e+0 8.0827e+5
 #       -Range:  0-300
 
-2.0000 HCO3- + 1.0000 Y+++  =  Y(CO3)2- +2.0000 H+
-        -llnl_gamma           4.0    
-        log_k           -7.3576
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Y(CO3)2-
+2 HCO3- + Y+3 = Y(CO3)2- + 2 H+
+        -llnl_gamma 4
+        log_k -7.3576
+	-delta_H 0 # Not possible to calculate enthalpy of reaction Y(CO3)2-
 #	Enthalpy of formation:	-0 kcal/mol
- 
-2.0000 HPO4-- + 1.0000 Y+++  =  Y(HPO4)2-
-        -llnl_gamma           4.0    
-        log_k           +9.9000
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Y(HPO4)2-
+
+2 HPO4-2 + Y+3 = Y(HPO4)2-
+        -llnl_gamma 4
+        log_k 9.9
+	-delta_H 0 # Not possible to calculate enthalpy of reaction Y(HPO4)2-
 #	Enthalpy of formation:	-0 kcal/mol
- 
-2.0000 H2O + 1.0000 Y+++  =  Y(OH)2+ +2.0000 H+
-        -llnl_gamma           4.0    
-        log_k           -16.3902
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Y(OH)2+
+
+2 H2O + Y+3 = Y(OH)2+ + 2 H+
+        -llnl_gamma 4
+        log_k -16.3902
+	-delta_H 0 # Not possible to calculate enthalpy of reaction Y(OH)2+
 #	Enthalpy of formation:	-0 kcal/mol
- 
-3.0000 H2O + 1.0000 Y+++  =  Y(OH)3 +3.0000 H+
-        -llnl_gamma           3.0    
-        log_k           -25.9852
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Y(OH)3
+
+3 H2O + Y+3 = Y(OH)3 + 3 H+
+        -llnl_gamma 3
+        log_k -25.9852
+	-delta_H 0 # Not possible to calculate enthalpy of reaction Y(OH)3
 #	Enthalpy of formation:	-0 kcal/mol
- 
-4.0000 H2O + 1.0000 Y+++  =  Y(OH)4- +4.0000 H+
-        -llnl_gamma           4.0    
-        log_k           -36.4803
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Y(OH)4-
+
+4 H2O + Y+3 = Y(OH)4- + 4 H+
+        -llnl_gamma 4
+        log_k -36.4803
+	-delta_H 0 # Not possible to calculate enthalpy of reaction Y(OH)4-
 #	Enthalpy of formation:	-0 kcal/mol
- 
-2.0000 HPO4-- + 1.0000 Y+++  =  Y(PO4)2--- +2.0000 H+
-        -llnl_gamma           4.0    
-        log_k           -3.2437
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Y(PO4)2-3
+
+2 HPO4-2 + Y+3 = Y(PO4)2-3 + 2 H+
+        -llnl_gamma 4
+        log_k -3.2437
+	-delta_H 0 # Not possible to calculate enthalpy of reaction Y(PO4)2-3
 #	Enthalpy of formation:	-0 kcal/mol
- 
-2.0000 SO4-- + 1.0000 Y+++  =  Y(SO4)2-
-        -llnl_gamma           4.0    
-        log_k           +4.9000
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Y(SO4)2-
+
+2 SO4-2 + Y+3 = Y(SO4)2-
+        -llnl_gamma 4
+        log_k 4.9
+	-delta_H 0 # Not possible to calculate enthalpy of reaction Y(SO4)2-
 #	Enthalpy of formation:	-0 kcal/mol
- 
-2.0000 Y+++ + 2.0000 H2O  =  Y2(OH)2++++ +2.0000 H+
-        -llnl_gamma           5.5    
-        log_k           -14.1902
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Y2(OH)2+4
+
+2 Y+3 + 2 H2O = Y2(OH)2+4 + 2 H+
+        -llnl_gamma 5.5
+        log_k -14.1902
+	-delta_H 0 # Not possible to calculate enthalpy of reaction Y2(OH)2+4
 #	Enthalpy of formation:	-0 kcal/mol
- 
-1.0000 Y+++ + 1.0000 HAcetate  =  YAcetate++ +1.0000 H+
-        -llnl_gamma           4.5    
-        log_k           -2.1184
-	-delta_H	-17.2799	kJ/mol	# Calculated enthalpy of reaction	YAcetate+2
+
+Y+3 + HAcetate = YAcetate+2 + H+
+        -llnl_gamma 4.5
+        log_k -2.1184
+	-delta_H -17.2799 kJ/mol # Calculated enthalpy of reaction YAcetate+2
 #	Enthalpy of formation:	-291.13 kcal/mol
-        -analytic -1.2080e+001 1.2015e-003 -8.4186e+002 3.4522e+000 3.4647e+005
+        -analytic -1.208e+1 1.2015e-3 -8.4186e+2 3.4522e+0 3.4647e+5
 #       -Range:  0-300
 
-1.0000 Y+++ + 1.0000 HCO3-  =  YCO3+ +1.0000 H+
-        -llnl_gamma           4.0    
-        log_k           -2.2788
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	YCO3+
+Y+3 + HCO3- = YCO3+ + H+
+        -llnl_gamma 4
+        log_k -2.2788
+	-delta_H 0 # Not possible to calculate enthalpy of reaction YCO3+
 #	Enthalpy of formation:	-0 kcal/mol
- 
-1.0000 Y+++ + 1.0000 Cl-  =  YCl++
-        -llnl_gamma           4.5    
-        log_k           +0.3000
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	YCl+2
+
+Y+3 + Cl- = YCl+2
+        -llnl_gamma 4.5
+        log_k 0.3
+	-delta_H 0 # Not possible to calculate enthalpy of reaction YCl+2
 #	Enthalpy of formation:	-0 kcal/mol
- 
-1.0000 Y+++ + 1.0000 F-  =  YF++
-        -llnl_gamma           4.5    
-        log_k           +4.3000
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	YF+2
+
+Y+3 + F- = YF+2
+        -llnl_gamma 4.5
+        log_k 4.3
+	-delta_H 0 # Not possible to calculate enthalpy of reaction YF+2
 #	Enthalpy of formation:	-0 kcal/mol
- 
-2.0000 F- + 1.0000 Y+++  =  YF2+
-        -llnl_gamma           4.0    
-        log_k           +7.8000
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	YF2+
+
+2 F- + Y+3 = YF2+
+        -llnl_gamma 4
+        log_k 7.8
+	-delta_H 0 # Not possible to calculate enthalpy of reaction YF2+
 #	Enthalpy of formation:	-0 kcal/mol
- 
-3.0000 F- + 1.0000 Y+++  =  YF3
-        -llnl_gamma           3.0    
-        log_k           +11.2000
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	YF3
+
+3 F- + Y+3 = YF3
+        -llnl_gamma 3
+        log_k 11.2
+	-delta_H 0 # Not possible to calculate enthalpy of reaction YF3
 #	Enthalpy of formation:	-0 kcal/mol
- 
-1.0000 Y+++ + 1.0000 HPO4-- + 1.0000 H+  =  YH2PO4++
-        -llnl_gamma           4.5    
-        log_k           +9.6054
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	YH2PO4+2
+
+Y+3 + HPO4-2 + H+ = YH2PO4+2
+        -llnl_gamma 4.5
+        log_k 9.6054
+	-delta_H 0 # Not possible to calculate enthalpy of reaction YH2PO4+2
 #	Enthalpy of formation:	-0 kcal/mol
- 
-1.0000 Y+++ + 1.0000 HCO3-  =  YHCO3++
-        -llnl_gamma           4.5    
-        log_k           +2.3000
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	YHCO3+2
+
+Y+3 + HCO3- = YHCO3+2
+        -llnl_gamma 4.5
+        log_k 2.3
+	-delta_H 0 # Not possible to calculate enthalpy of reaction YHCO3+2
 #	Enthalpy of formation:	-0 kcal/mol
- 
-1.0000 Y+++ + 1.0000 HPO4--  =  YHPO4+
-        -llnl_gamma           4.0    
-        log_k           +5.9000
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	YHPO4+
+
+Y+3 + HPO4-2 = YHPO4+
+        -llnl_gamma 4
+        log_k 5.9
+	-delta_H 0 # Not possible to calculate enthalpy of reaction YHPO4+
 #	Enthalpy of formation:	-0 kcal/mol
- 
-1.0000 Y+++ + 1.0000 NO3-  =  YNO3++
-        -llnl_gamma           4.5    
-        log_k           +0.4000
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	YNO3+2
+
+Y+3 + NO3- = YNO3+2
+        -llnl_gamma 4.5
+        log_k 0.4
+	-delta_H 0 # Not possible to calculate enthalpy of reaction YNO3+2
 #	Enthalpy of formation:	-0 kcal/mol
- 
-1.0000 Y+++ + 1.0000 H2O  =  YOH++ +1.0000 H+
-        -llnl_gamma           4.5    
-        log_k           -7.6951
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	YOH+2
+
+Y+3 + H2O = YOH+2 + H+
+        -llnl_gamma 4.5
+        log_k -7.6951
+	-delta_H 0 # Not possible to calculate enthalpy of reaction YOH+2
 #	Enthalpy of formation:	-0 kcal/mol
- 
-1.0000 Y+++ + 1.0000 HPO4--  =  YPO4 +1.0000 H+
-        -llnl_gamma           3.0    
-        log_k           +0.2782
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	YPO4
+
+Y+3 + HPO4-2 = YPO4 + H+
+        -llnl_gamma 3
+        log_k 0.2782
+	-delta_H 0 # Not possible to calculate enthalpy of reaction YPO4
 #	Enthalpy of formation:	-0 kcal/mol
- 
-1.0000 Y+++ + 1.0000 SO4--  =  YSO4+
-        -llnl_gamma           4.0    
-        log_k           +3.4000
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	YSO4+
+
+Y+3 + SO4-2 = YSO4+
+        -llnl_gamma 4
+        log_k 3.4
+	-delta_H 0 # Not possible to calculate enthalpy of reaction YSO4+
 #	Enthalpy of formation:	-0 kcal/mol
- 
-2.0000 HAcetate + 1.0000 Yb+++  =  Yb(Acetate)2+ +2.0000 H+
-        -llnl_gamma           4.0    
-        log_k           -5.131
-	-delta_H	-30.334	kJ/mol	# Calculated enthalpy of reaction	Yb(Acetate)2+
+
+2 HAcetate + Yb+3 = Yb(Acetate)2+ + 2 H+
+        -llnl_gamma 4
+        log_k -5.131
+	-delta_H -30.334 kJ/mol # Calculated enthalpy of reaction Yb(Acetate)2+
 #	Enthalpy of formation:	-399.75 kcal/mol
-        -analytic -3.4286e+001 9.4069e-004 -6.5120e+002 1.0071e+001 5.4773e+005
+        -analytic -3.4286e+1 9.4069e-4 -6.512e+2 1.0071e+1 5.4773e+5
 #       -Range:  0-300
 
-3.0000 HAcetate + 1.0000 Yb+++  =  Yb(Acetate)3 +3.0000 H+
-        -llnl_gamma           3.0    
-        log_k           -8.5688
-	-delta_H	-51.4214	kJ/mol	# Calculated enthalpy of reaction	Yb(Acetate)3
+3 HAcetate + Yb+3 = Yb(Acetate)3 + 3 H+
+        -llnl_gamma 3
+        log_k -8.5688
+	-delta_H -51.4214 kJ/mol # Calculated enthalpy of reaction Yb(Acetate)3
 #	Enthalpy of formation:	-520.89 kcal/mol
-        -analytic -6.2211e+001 -6.1589e-004 5.9577e+002 1.7954e+001 6.6116e+005
+        -analytic -6.2211e+1 -6.1589e-4 5.9577e+2 1.7954e+1 6.6116e+5
 #       -Range:  0-300
 
-2.0000 HCO3- + 1.0000 Yb+++  =  Yb(CO3)2- +2.0000 H+
-        -llnl_gamma           4.0    
-        log_k           -7.0576
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Yb(CO3)2-
+2 HCO3- + Yb+3 = Yb(CO3)2- + 2 H+
+        -llnl_gamma 4
+        log_k -7.0576
+	-delta_H 0 # Not possible to calculate enthalpy of reaction Yb(CO3)2-
 #	Enthalpy of formation:	-0 kcal/mol
- 
-2.0000 HPO4-- + 1.0000 Yb+++  =  Yb(HPO4)2-
-        -llnl_gamma           4.0    
-        log_k           +10.2000
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Yb(HPO4)2-
+
+2 HPO4-2 + Yb+3 = Yb(HPO4)2-
+        -llnl_gamma 4
+        log_k 10.2
+	-delta_H 0 # Not possible to calculate enthalpy of reaction Yb(HPO4)2-
 #	Enthalpy of formation:	-0 kcal/mol
- 
+
 # Redundant with YbO2-
 #4.0000 H2O + 1.0000 Yb+++  =  Yb(OH)4- +4.0000 H+
-#        -llnl_gamma           4.0    
+#        -llnl_gamma           4.0
 #        log_k           -32.6803
 #	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Yb(OH)4-
 ##	Enthalpy of formation:	-0 kcal/mol
- 
-2.0000 HPO4-- + 1.0000 Yb+++  =  Yb(PO4)2--- +2.0000 H+
-        -llnl_gamma           4.0    
-        log_k           -2.7437
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Yb(PO4)2-3
+
+2 HPO4-2 + Yb+3 = Yb(PO4)2-3 + 2 H+
+        -llnl_gamma 4
+        log_k -2.7437
+	-delta_H 0 # Not possible to calculate enthalpy of reaction Yb(PO4)2-3
 #	Enthalpy of formation:	-0 kcal/mol
- 
-2.0000 SO4-- + 1.0000 Yb+++  =  Yb(SO4)2-
-        -llnl_gamma           4.0    
-        log_k           +5.1000
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Yb(SO4)2-
+
+2 SO4-2 + Yb+3 = Yb(SO4)2-
+        -llnl_gamma 4
+        log_k 5.1
+	-delta_H 0 # Not possible to calculate enthalpy of reaction Yb(SO4)2-
 #	Enthalpy of formation:	-0 kcal/mol
- 
-1.0000 Yb+++ + 1.0000 HAcetate  =  YbAcetate++ +1.0000 H+
-        -llnl_gamma           4.5    
-        log_k           -2.199
-	-delta_H	-15.2298	kJ/mol	# Calculated enthalpy of reaction	YbAcetate+2
+
+Yb+3 + HAcetate = YbAcetate+2 + H+
+        -llnl_gamma 4.5
+        log_k -2.199
+	-delta_H -15.2298 kJ/mol # Calculated enthalpy of reaction YbAcetate+2
 #	Enthalpy of formation:	-280.04 kcal/mol
-        -analytic -8.5003e+000 2.2459e-003 -9.6434e+002 2.0630e+000 3.3550e+005
+        -analytic -8.5003e+0 2.2459e-3 -9.6434e+2 2.063e+0 3.355e+5
 #       -Range:  0-300
 
-1.0000 Yb+++ + 1.0000 HCO3-  =  YbCO3+ +1.0000 H+
-        -llnl_gamma           4.0    
-        log_k           -2.0392
-	-delta_H	82.8348	kJ/mol	# Calculated enthalpy of reaction	YbCO3+
+Yb+3 + HCO3- = YbCO3+ + H+
+        -llnl_gamma 4
+        log_k -2.0392
+	-delta_H 82.8348 kJ/mol # Calculated enthalpy of reaction YbCO3+
 #	Enthalpy of formation:	-305.4 kcal/mol
-        -analytic 2.3533e+002 5.4436e-002 -6.7871e+003 -9.3280e+001 -1.0598e+002
+        -analytic 2.3533e+2 5.4436e-2 -6.7871e+3 -9.328e+1 -1.0598e+2
 #       -Range:  0-300
 
-1.0000 Yb+++ + 1.0000 Cl-  =  YbCl++
-        -llnl_gamma           4.5    
-        log_k           +0.1620
-	-delta_H	13.9453	kJ/mol	# Calculated enthalpy of reaction	YbCl+2
+Yb+3 + Cl- = YbCl+2
+        -llnl_gamma 4.5
+        log_k 0.162
+	-delta_H 13.9453 kJ/mol # Calculated enthalpy of reaction YbCl+2
 #	Enthalpy of formation:	-196.9 kcal/mol
-        -analytic 8.0452e+001 3.8343e-002 -1.8176e+003 -3.4594e+001 -2.8386e+001
+        -analytic 8.0452e+1 3.8343e-2 -1.8176e+3 -3.4594e+1 -2.8386e+1
 #       -Range:  0-300
 
-2.0000 Cl- + 1.0000 Yb+++  =  YbCl2+
-        -llnl_gamma           4.0    
-        log_k           -0.2624
-	-delta_H	17.4305	kJ/mol	# Calculated enthalpy of reaction	YbCl2+
+2 Cl- + Yb+3 = YbCl2+
+        -llnl_gamma 4
+        log_k -0.2624
+	-delta_H 17.4305 kJ/mol # Calculated enthalpy of reaction YbCl2+
 #	Enthalpy of formation:	-236 kcal/mol
-        -analytic 2.1708e+002 8.0550e-002 -5.4744e+003 -9.0101e+001 -8.5487e+001
+        -analytic 2.1708e+2 8.055e-2 -5.4744e+3 -9.0101e+1 -8.5487e+1
 #       -Range:  0-300
 
-3.0000 Cl- + 1.0000 Yb+++  =  YbCl3
-        -llnl_gamma           3.0    
-        log_k           -0.7601
-	-delta_H	8.36382	kJ/mol	# Calculated enthalpy of reaction	YbCl3
+3 Cl- + Yb+3 = YbCl3
+        -llnl_gamma 3
+        log_k -0.7601
+	-delta_H 8.36382 kJ/mol # Calculated enthalpy of reaction YbCl3
 #	Enthalpy of formation:	-278.1 kcal/mol
-        -analytic 4.0887e+002 1.2992e-001 -1.0578e+004 -1.6684e+002 -1.6518e+002
+        -analytic 4.0887e+2 1.2992e-1 -1.0578e+4 -1.6684e+2 -1.6518e+2
 #       -Range:  0-300
 
-4.0000 Cl- + 1.0000 Yb+++  =  YbCl4-
-        -llnl_gamma           4.0    
-        log_k           -1.1845
-	-delta_H	-15.7653	kJ/mol	# Calculated enthalpy of reaction	YbCl4-
+4 Cl- + Yb+3 = YbCl4-
+        -llnl_gamma 4
+        log_k -1.1845
+	-delta_H -15.7653 kJ/mol # Calculated enthalpy of reaction YbCl4-
 #	Enthalpy of formation:	-323.8 kcal/mol
-        -analytic 4.7560e+002 1.3032e-001 -1.2452e+004 -1.9149e+002 -1.9444e+002
+        -analytic 4.756e+2 1.3032e-1 -1.2452e+4 -1.9149e+2 -1.9444e+2
 #       -Range:  0-300
 
-1.0000 Yb+++ + 1.0000 F-  =  YbF++
-        -llnl_gamma           4.5    
-        log_k           +4.8085
-	-delta_H	23.2212	kJ/mol	# Calculated enthalpy of reaction	YbF+2
+Yb+3 + F- = YbF+2
+        -llnl_gamma 4.5
+        log_k 4.8085
+	-delta_H 23.2212 kJ/mol # Calculated enthalpy of reaction YbF+2
 #	Enthalpy of formation:	-234.9 kcal/mol
-        -analytic 1.0291e+002 4.2493e-002 -2.7637e+003 -4.1008e+001 -4.3156e+001
+        -analytic 1.0291e+2 4.2493e-2 -2.7637e+3 -4.1008e+1 -4.3156e+1
 #       -Range:  0-300
 
-2.0000 F- + 1.0000 Yb+++  =  YbF2+
-        -llnl_gamma           4.0    
-        log_k           +8.3709
-	-delta_H	12.1336	kJ/mol	# Calculated enthalpy of reaction	YbF2+
+2 F- + Yb+3 = YbF2+
+        -llnl_gamma 4
+        log_k 8.3709
+	-delta_H 12.1336 kJ/mol # Calculated enthalpy of reaction YbF2+
 #	Enthalpy of formation:	-317.7 kcal/mol
-        -analytic 2.4281e+002 8.5385e-002 -5.6900e+003 -9.7299e+001 -8.8859e+001
+        -analytic 2.4281e+2 8.5385e-2 -5.69e+3 -9.7299e+1 -8.8859e+1
 #       -Range:  0-300
 
-3.0000 F- + 1.0000 Yb+++  =  YbF3
-        -llnl_gamma           3.0    
-        log_k           +11.0537
-	-delta_H	-13.1796	kJ/mol	# Calculated enthalpy of reaction	YbF3
+3 F- + Yb+3 = YbF3
+        -llnl_gamma 3
+        log_k 11.0537
+	-delta_H -13.1796 kJ/mol # Calculated enthalpy of reaction YbF3
 #	Enthalpy of formation:	-403.9 kcal/mol
-        -analytic 4.5227e+002 1.3659e-001 -1.0595e+004 -1.8038e+002 -1.6546e+002
+        -analytic 4.5227e+2 1.3659e-1 -1.0595e+4 -1.8038e+2 -1.6546e+2
 #       -Range:  0-300
 
-4.0000 F- + 1.0000 Yb+++  =  YbF4-
-        -llnl_gamma           4.0    
-        log_k           +13.2234
-	-delta_H	-60.2496	kJ/mol	# Calculated enthalpy of reaction	YbF4-
+4 F- + Yb+3 = YbF4-
+        -llnl_gamma 4
+        log_k 13.2234
+	-delta_H -60.2496 kJ/mol # Calculated enthalpy of reaction YbF4-
 #	Enthalpy of formation:	-495.3 kcal/mol
-        -analytic 5.0369e+002 1.3726e-001 -1.0671e+004 -2.0026e+002 -1.6666e+002
+        -analytic 5.0369e+2 1.3726e-1 -1.0671e+4 -2.0026e+2 -1.6666e+2
 #       -Range:  0-300
 
-1.0000 Yb+++ + 1.0000 HPO4-- + 1.0000 H+  =  YbH2PO4++
-        -llnl_gamma           4.5    
-        log_k           +9.5217
-	-delta_H	-20.0204	kJ/mol	# Calculated enthalpy of reaction	YbH2PO4+2
+Yb+3 + HPO4-2 + H+ = YbH2PO4+2
+        -llnl_gamma 4.5
+        log_k 9.5217
+	-delta_H -20.0204 kJ/mol # Calculated enthalpy of reaction YbH2PO4+2
 #	Enthalpy of formation:	-473.9 kcal/mol
-        -analytic 1.0919e+002 6.3749e-002 3.8909e+002 -4.8469e+001 6.0389e+000
+        -analytic 1.0919e+2 6.3749e-2 3.8909e+2 -4.8469e+1 6.0389e+0
 #       -Range:  0-300
 
-1.0000 Yb+++ + 1.0000 HCO3-  =  YbHCO3++
-        -llnl_gamma           4.5    
-        log_k           +1.8398
-	-delta_H	5.43083	kJ/mol	# Calculated enthalpy of reaction	YbHCO3+2
+Yb+3 + HCO3- = YbHCO3+2
+        -llnl_gamma 4.5
+        log_k 1.8398
+	-delta_H 5.43083 kJ/mol # Calculated enthalpy of reaction YbHCO3+2
 #	Enthalpy of formation:	-323.9 kcal/mol
-        -analytic 3.9175e+001 3.1796e-002 6.9728e+001 -1.9002e+001 1.0762e+000
+        -analytic 3.9175e+1 3.1796e-2 6.9728e+1 -1.9002e+1 1.0762e+0
 #       -Range:  0-300
 
-1.0000 Yb+++ + 1.0000 HPO4--  =  YbHPO4+
-        -llnl_gamma           4.0    
-        log_k           +6.0000
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	YbHPO4+
+Yb+3 + HPO4-2 = YbHPO4+
+        -llnl_gamma 4
+        log_k 6
+	-delta_H 0 # Not possible to calculate enthalpy of reaction YbHPO4+
 #	Enthalpy of formation:	-0 kcal/mol
- 
-1.0000 Yb+++ + 1.0000 NO3-  =  YbNO3++
-        -llnl_gamma           4.5    
-        log_k           +0.2148
-	-delta_H	-32.9323	kJ/mol	# Calculated enthalpy of reaction	YbNO3+2
+
+Yb+3 + NO3- = YbNO3+2
+        -llnl_gamma 4.5
+        log_k 0.2148
+	-delta_H -32.9323 kJ/mol # Calculated enthalpy of reaction YbNO3+2
 #	Enthalpy of formation:	-217.6 kcal/mol
-        -analytic 1.7237e+001 2.5684e-002 2.2806e+003 -1.3055e+001 3.5581e+001
+        -analytic 1.7237e+1 2.5684e-2 2.2806e+3 -1.3055e+1 3.5581e+1
 #       -Range:  0-300
 
-1.0000 Yb+++ + 1.0000 H2O  =  YbO+ +2.0000 H+
-        -llnl_gamma           4.0    
-        log_k           -15.7506
-	-delta_H	105.508	kJ/mol	# Calculated enthalpy of reaction	YbO+
+Yb+3 + H2O = YbO+ + 2 H+
+        -llnl_gamma 4
+        log_k -15.7506
+	-delta_H 105.508 kJ/mol # Calculated enthalpy of reaction YbO+
 #	Enthalpy of formation:	-203.4 kcal/mol
-        -analytic 1.7675e+002 2.9078e-002 -1.3106e+004 -6.3534e+001 -2.0456e+002
+        -analytic 1.7675e+2 2.9078e-2 -1.3106e+4 -6.3534e+1 -2.0456e+2
 #       -Range:  0-300
 
-2.0000 H2O + 1.0000 Yb+++  =  YbO2- +4.0000 H+
-        -llnl_gamma           4.0    
-        log_k           -32.6741
-	-delta_H	267.918	kJ/mol	# Calculated enthalpy of reaction	YbO2-
+2 H2O + Yb+3 = YbO2- + 4 H+
+        -llnl_gamma 4
+        log_k -32.6741
+	-delta_H 267.918 kJ/mol # Calculated enthalpy of reaction YbO2-
 #	Enthalpy of formation:	-232.9 kcal/mol
-        -analytic 1.5529e+002 1.0053e-002 -1.8749e+004 -5.1764e+001 -2.9260e+002
+        -analytic 1.5529e+2 1.0053e-2 -1.8749e+4 -5.1764e+1 -2.926e+2
 #       -Range:  0-300
 
-2.0000 H2O + 1.0000 Yb+++  =  YbO2H +3.0000 H+
-        -llnl_gamma           3.0    
-        log_k           -23.878
-	-delta_H	211.016	kJ/mol	# Calculated enthalpy of reaction	YbO2H
+2 H2O + Yb+3 = YbO2H + 3 H+
+        -llnl_gamma 3
+        log_k -23.878
+	-delta_H 211.016 kJ/mol # Calculated enthalpy of reaction YbO2H
 #	Enthalpy of formation:	-246.5 kcal/mol
-        -analytic 3.2148e+002 4.4821e-002 -2.1971e+004 -1.1519e+002 -3.4293e+002
+        -analytic 3.2148e+2 4.4821e-2 -2.1971e+4 -1.1519e+2 -3.4293e+2
 #       -Range:  0-300
 
-1.0000 Yb+++ + 1.0000 H2O  =  YbOH++ +1.0000 H+
-        -llnl_gamma           4.5    
-        log_k           -7.6143
-	-delta_H	74.9647	kJ/mol	# Calculated enthalpy of reaction	YbOH+2
+Yb+3 + H2O = YbOH+2 + H+
+        -llnl_gamma 4.5
+        log_k -7.6143
+	-delta_H 74.9647 kJ/mol # Calculated enthalpy of reaction YbOH+2
 #	Enthalpy of formation:	-210.7 kcal/mol
-        -analytic 5.8142e+001 1.1402e-002 -5.6488e+003 -2.0289e+001 -8.8160e+001
+        -analytic 5.8142e+1 1.1402e-2 -5.6488e+3 -2.0289e+1 -8.816e+1
 #       -Range:  0-300
 
-1.0000 Yb+++ + 1.0000 HPO4--  =  YbPO4 +1.0000 H+
-        -llnl_gamma           3.0    
-        log_k           +0.5782
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	YbPO4
+Yb+3 + HPO4-2 = YbPO4 + H+
+        -llnl_gamma 3
+        log_k 0.5782
+	-delta_H 0 # Not possible to calculate enthalpy of reaction YbPO4
 #	Enthalpy of formation:	-0 kcal/mol
- 
-1.0000 Yb+++ + 1.0000 SO4--  =  YbSO4+
-        -llnl_gamma           4.0    
-        log_k           +3.5697
-	-delta_H	1424.65	kJ/mol	# Calculated enthalpy of reaction	YbSO4+
+
+Yb+3 + SO4-2 = YbSO4+
+        -llnl_gamma 4
+        log_k 3.5697
+	-delta_H 1424.65 kJ/mol # Calculated enthalpy of reaction YbSO4+
 #	Enthalpy of formation:	-37.2 kcal/mol
-        -analytic 3.0675e+002 8.6527e-002 -9.0298e+003 -1.2069e+002 -1.4099e+002
+        -analytic 3.0675e+2 8.6527e-2 -9.0298e+3 -1.2069e+2 -1.4099e+2
 #       -Range:  0-300
 
-2.0000 HAcetate + 1.0000 Zn++  =  Zn(Acetate)2 +2.0000 H+
-        -llnl_gamma           3.0    
-        log_k           -6.062
-	-delta_H	-11.0458	kJ/mol	# Calculated enthalpy of reaction	Zn(Acetate)2
+2 HAcetate + Zn+2 = Zn(Acetate)2 + 2 H+
+        -llnl_gamma 3
+        log_k -6.062
+	-delta_H -11.0458 kJ/mol # Calculated enthalpy of reaction Zn(Acetate)2
 #	Enthalpy of formation:	-271.5 kcal/mol
-        -analytic -2.2038e+001 2.6133e-003 -2.7652e+003 6.8501e+000 6.7086e+005
+        -analytic -2.2038e+1 2.6133e-3 -2.7652e+3 6.8501e+0 6.7086e+5
 #       -Range:  0-300
 
-3.0000 HAcetate + 1.0000 Zn++  =  Zn(Acetate)3- +3.0000 H+
-        -llnl_gamma           4.0    
-        log_k           -10.0715
-	-delta_H	25.355	kJ/mol	# Calculated enthalpy of reaction	Zn(Acetate)3-
+3 HAcetate + Zn+2 = Zn(Acetate)3- + 3 H+
+        -llnl_gamma 4
+        log_k -10.0715
+	-delta_H 25.355 kJ/mol # Calculated enthalpy of reaction Zn(Acetate)3-
 #	Enthalpy of formation:	-378.9 kcal/mol
-        -analytic 3.5104e+001 -6.1568e-003 -1.3379e+004 -8.7697e+000 2.0670e+006
+        -analytic 3.5104e+1 -6.1568e-3 -1.3379e+4 -8.7697e+0 2.067e+6
 #       -Range:  0-300
 
-4.0000 Cyanide- + 1.0000 Zn++  =  Zn(Cyanide)4--
-        -llnl_gamma           4.0    
-        log_k           +16.7040
-	-delta_H	-107.305	kJ/mol	# Calculated enthalpy of reaction	Zn(Cyanide)4-2
+4 Cyanide- + Zn+2 = Zn(Cyanide)4-2
+        -llnl_gamma 4
+        log_k 16.704
+	-delta_H -107.305 kJ/mol # Calculated enthalpy of reaction Zn(Cyanide)4-2
 #	Enthalpy of formation:	341.806 kJ/mol
-        -analytic 3.6586e+002 1.2655e-001 -2.9546e+003 -1.5232e+002 -4.6213e+001
+        -analytic 3.6586e+2 1.2655e-1 -2.9546e+3 -1.5232e+2 -4.6213e+1
 #       -Range:  0-300
 
-2.0000 N3- + 1.0000 Zn++  =  Zn(N3)2
-        -llnl_gamma           3.0    
-        log_k           +1.1954
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Zn(N3)2
+2 N3- + Zn+2 = Zn(N3)2
+        -llnl_gamma 3
+        log_k 1.1954
+	-delta_H 0 # Not possible to calculate enthalpy of reaction Zn(N3)2
 #	Enthalpy of formation:	-0 kcal/mol
- 
-1.0000 Zn++ + 1.0000 NH3  =  Zn(NH3)++
-        -llnl_gamma           4.5    
-        log_k           +2.0527
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Zn(NH3)+2
+
+Zn+2 + NH3 = Zn(NH3)+2
+        -llnl_gamma 4.5
+        log_k 2.0527
+	-delta_H 0 # Not possible to calculate enthalpy of reaction Zn(NH3)+2
 #	Enthalpy of formation:	-0 kcal/mol
- 
-2.0000 NH3 + 1.0000 Zn++  =  Zn(NH3)2++
-        -llnl_gamma           4.5    
-        log_k           +4.2590
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Zn(NH3)2+2
+
+2 NH3 + Zn+2 = Zn(NH3)2+2
+        -llnl_gamma 4.5
+        log_k 4.259
+	-delta_H 0 # Not possible to calculate enthalpy of reaction Zn(NH3)2+2
 #	Enthalpy of formation:	-0 kcal/mol
- 
-3.0000 NH3 + 1.0000 Zn++  =  Zn(NH3)3++
-        -llnl_gamma           4.5    
-        log_k           +6.4653
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Zn(NH3)3+2
+
+3 NH3 + Zn+2 = Zn(NH3)3+2
+        -llnl_gamma 4.5
+        log_k 6.4653
+	-delta_H 0 # Not possible to calculate enthalpy of reaction Zn(NH3)3+2
 #	Enthalpy of formation:	-0 kcal/mol
- 
-4.0000 NH3 + 1.0000 Zn++  =  Zn(NH3)4++
-        -llnl_gamma           4.5    
-        log_k           +8.3738
-	-delta_H	-54.9027	kJ/mol	# Calculated enthalpy of reaction	Zn(NH3)4+2
+
+4 NH3 + Zn+2 = Zn(NH3)4+2
+        -llnl_gamma 4.5
+        log_k 8.3738
+	-delta_H -54.9027 kJ/mol # Calculated enthalpy of reaction Zn(NH3)4+2
 #	Enthalpy of formation:	-533.636 kJ/mol
-        -analytic 1.5851e+002 -6.3376e-003 -4.6783e+003 -5.3560e+001 -7.3047e+001
+        -analytic 1.5851e+2 -6.3376e-3 -4.6783e+3 -5.356e+1 -7.3047e+1
 #       -Range:  0-300
 
-2.0000 H2O + 1.0000 Zn++  =  Zn(OH)2 +2.0000 H+
-        -llnl_gamma           3.0    
-        log_k           -17.3282
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Zn(OH)2
+2 H2O + Zn+2 = Zn(OH)2 + 2 H+
+        -llnl_gamma 3
+        log_k -17.3282
+	-delta_H 0 # Not possible to calculate enthalpy of reaction Zn(OH)2
 #	Enthalpy of formation:	-0 kcal/mol
- 
-3.0000 H2O + 1.0000 Zn++  =  Zn(OH)3- +3.0000 H+
-        -llnl_gamma           4.0    
-        log_k           -28.8369
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Zn(OH)3-
+
+3 H2O + Zn+2 = Zn(OH)3- + 3 H+
+        -llnl_gamma 4
+        log_k -28.8369
+	-delta_H 0 # Not possible to calculate enthalpy of reaction Zn(OH)3-
 #	Enthalpy of formation:	-0 kcal/mol
- 
-4.0000 H2O + 1.0000 Zn++  =  Zn(OH)4-- +4.0000 H+
-        -llnl_gamma           4.0    
-        log_k           -41.6052
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Zn(OH)4-2
+
+4 H2O + Zn+2 = Zn(OH)4-2 + 4 H+
+        -llnl_gamma 4
+        log_k -41.6052
+	-delta_H 0 # Not possible to calculate enthalpy of reaction Zn(OH)4-2
 #	Enthalpy of formation:	-0 kcal/mol
- 
-1.0000 Zn++ + 1.0000 H2O + 1.0000 Cl-  =  Zn(OH)Cl +1.0000 H+
-        -llnl_gamma           3.0    
-        log_k           -7.5417
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Zn(OH)Cl
+
+Zn+2 + H2O + Cl- = Zn(OH)Cl + H+
+        -llnl_gamma 3
+        log_k -7.5417
+	-delta_H 0 # Not possible to calculate enthalpy of reaction Zn(OH)Cl
 #	Enthalpy of formation:	-0 kcal/mol
- 
-2.0000 Thiocyanate- + 1.0000 Zn++  =  Zn(Thiocyanate)2
-        -llnl_gamma           3.0    
-        log_k           +0.8800
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Zn(Thiocyanate)2
+
+2 Thiocyanate- + Zn+2 = Zn(Thiocyanate)2
+        -llnl_gamma 3
+        log_k 0.88
+	-delta_H 0 # Not possible to calculate enthalpy of reaction Zn(Thiocyanate)2
 #	Enthalpy of formation:	-0 kcal/mol
- 
-4.0000 Thiocyanate- + 1.0000 Zn++  =  Zn(Thiocyanate)4--
-        -llnl_gamma           4.0    
-        log_k           +1.2479
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Zn(Thiocyanate)4-2
+
+4 Thiocyanate- + Zn+2 = Zn(Thiocyanate)4-2
+        -llnl_gamma 4
+        log_k 1.2479
+	-delta_H 0 # Not possible to calculate enthalpy of reaction Zn(Thiocyanate)4-2
 #	Enthalpy of formation:	-0 kcal/mol
- 
-1.0000 Zn++ + 1.0000 Br-  =  ZnBr+
-        -llnl_gamma           4.0    
-        log_k           -0.6365
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	ZnBr+
+
+Zn+2 + Br- = ZnBr+
+        -llnl_gamma 4
+        log_k -0.6365
+	-delta_H 0 # Not possible to calculate enthalpy of reaction ZnBr+
 #	Enthalpy of formation:	-0 kcal/mol
- 
-2.0000 Br- + 1.0000 Zn++  =  ZnBr2
-        -llnl_gamma           3.0    
-        log_k           -1.0492
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	ZnBr2
+
+2 Br- + Zn+2 = ZnBr2
+        -llnl_gamma 3
+        log_k -1.0492
+	-delta_H 0 # Not possible to calculate enthalpy of reaction ZnBr2
 #	Enthalpy of formation:	-0 kcal/mol
- 
-3.0000 Br- + 1.0000 Zn++  =  ZnBr3-
-        -llnl_gamma           4.0    
-        log_k           -1.8474
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	ZnBr3-
+
+3 Br- + Zn+2 = ZnBr3-
+        -llnl_gamma 4
+        log_k -1.8474
+	-delta_H 0 # Not possible to calculate enthalpy of reaction ZnBr3-
 #	Enthalpy of formation:	-0 kcal/mol
- 
-1.0000 Zn++ + 1.0000 HAcetate  =  ZnAcetate+ +1.0000 H+
-        -llnl_gamma           4.0    
-        log_k           -3.1519
-	-delta_H	-9.87424	kJ/mol	# Calculated enthalpy of reaction	ZnAcetate+
+
+Zn+2 + HAcetate = ZnAcetate+ + H+
+        -llnl_gamma 4
+        log_k -3.1519
+	-delta_H -9.87424 kJ/mol # Calculated enthalpy of reaction ZnAcetate+
 #	Enthalpy of formation:	-155.12 kcal/mol
-        -analytic -7.9367e+000 2.8564e-003 -1.4514e+003 2.5010e+000 2.3343e+005
+        -analytic -7.9367e+0 2.8564e-3 -1.4514e+3 2.501e+0 2.3343e+5
 #       -Range:  0-300
 
-1.0000 Zn++ + 1.0000 HCO3-  =  ZnCO3 +1.0000 H+
-        -llnl_gamma           3.0    
-        log_k           -6.4288
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	ZnCO3
+Zn+2 + HCO3- = ZnCO3 + H+
+        -llnl_gamma 3
+        log_k -6.4288
+	-delta_H 0 # Not possible to calculate enthalpy of reaction ZnCO3
 #	Enthalpy of formation:	-0 kcal/mol
- 
-1.0000 Zn++ + 1.0000 Cl-  =  ZnCl+
-        -llnl_gamma           4.0    
-        log_k           +0.1986
-	-delta_H	43.317	kJ/mol	# Calculated enthalpy of reaction	ZnCl+
+
+Zn+2 + Cl- = ZnCl+
+        -llnl_gamma 4
+        log_k 0.1986
+	-delta_H 43.317 kJ/mol # Calculated enthalpy of reaction ZnCl+
 #	Enthalpy of formation:	-66.24 kcal/mol
-        -analytic 1.1235e+002 4.4461e-002 -4.1662e+003 -4.5023e+001 -6.5042e+001
+        -analytic 1.1235e+2 4.4461e-2 -4.1662e+3 -4.5023e+1 -6.5042e+1
 #       -Range:  0-300
 
-2.0000 Cl- + 1.0000 Zn++  =  ZnCl2
-        -llnl_gamma           3.0    
-        log_k           +0.2507
-	-delta_H	31.1541	kJ/mol	# Calculated enthalpy of reaction	ZnCl2
+2 Cl- + Zn+2 = ZnCl2
+        -llnl_gamma 3
+        log_k 0.2507
+	-delta_H 31.1541 kJ/mol # Calculated enthalpy of reaction ZnCl2
 #	Enthalpy of formation:	-109.08 kcal/mol
-        -analytic 1.7824e+002 7.5733e-002 -4.6251e+003 -7.4770e+001 -7.2224e+001
+        -analytic 1.7824e+2 7.5733e-2 -4.6251e+3 -7.477e+1 -7.2224e+1
 #       -Range:  0-300
 
-3.0000 Cl- + 1.0000 Zn++  =  ZnCl3-
-        -llnl_gamma           4.0    
-        log_k           -0.0198
-	-delta_H	22.5894	kJ/mol	# Calculated enthalpy of reaction	ZnCl3-
+3 Cl- + Zn+2 = ZnCl3-
+        -llnl_gamma 4
+        log_k -0.0198
+	-delta_H 22.5894 kJ/mol # Calculated enthalpy of reaction ZnCl3-
 #	Enthalpy of formation:	-151.06 kcal/mol
-        -analytic 1.3889e+002 7.4712e-002 -2.1527e+003 -6.2200e+001 -3.3633e+001
+        -analytic 1.3889e+2 7.4712e-2 -2.1527e+3 -6.22e+1 -3.3633e+1
 #       -Range:  0-300
 
-4.0000 Cl- + 1.0000 Zn++  =  ZnCl4--
-        -llnl_gamma           4.0    
-        log_k           +0.8605
-	-delta_H	4.98733	kJ/mol	# Calculated enthalpy of reaction	ZnCl4-2
+4 Cl- + Zn+2 = ZnCl4-2
+        -llnl_gamma 4
+        log_k 0.8605
+	-delta_H 4.98733 kJ/mol # Calculated enthalpy of reaction ZnCl4-2
 #	Enthalpy of formation:	-195.2 kcal/mol
-        -analytic 8.4294e+001 7.0021e-002 3.9150e+002 -4.2664e+001 6.0834e+000
+        -analytic 8.4294e+1 7.0021e-2 3.915e+2 -4.2664e+1 6.0834e+0
 #       -Range:  0-300
 
-1.0000 Zn++ + 1.0000 ClO4-  =  ZnClO4+
-        -llnl_gamma           4.0    
-        log_k           +1.2768
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	ZnClO4+
+Zn+2 + ClO4- = ZnClO4+
+        -llnl_gamma 4
+        log_k 1.2768
+	-delta_H 0 # Not possible to calculate enthalpy of reaction ZnClO4+
 #	Enthalpy of formation:	-0 kcal/mol
- 
-1.0000 Zn++ + 1.0000 F-  =  ZnF+
-        -llnl_gamma           4.0    
-        log_k           +1.1500
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	ZnF+
+
+Zn+2 + F- = ZnF+
+        -llnl_gamma 4
+        log_k 1.15
+	-delta_H 0 # Not possible to calculate enthalpy of reaction ZnF+
 #	Enthalpy of formation:	-0 kcal/mol
- 
-1.0000 Zn++ + 1.0000 HPO4-- + 1.0000 H+  =  ZnH2PO4+
-        -llnl_gamma           4.0    
-        log_k           +0.4300
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	ZnH2PO4+
+
+Zn+2 + HPO4-2 + H+ = ZnH2PO4+
+        -llnl_gamma 4
+        log_k 0.43
+	-delta_H 0 # Not possible to calculate enthalpy of reaction ZnH2PO4+
 #	Enthalpy of formation:	-0 kcal/mol
- 
-1.0000 Zn++ + 1.0000 HCO3-  =  ZnHCO3+
-        -llnl_gamma           4.0    
-        log_k           +1.4200
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	ZnHCO3+
+
+Zn+2 + HCO3- = ZnHCO3+
+        -llnl_gamma 4
+        log_k 1.42
+	-delta_H 0 # Not possible to calculate enthalpy of reaction ZnHCO3+
 #	Enthalpy of formation:	-0 kcal/mol
-        -analytic 5.1115e+002 1.2911e-001 -1.5292e+004 -2.0083e+002 -2.2721e+002
+        -analytic 5.1115e+2 1.2911e-1 -1.5292e+4 -2.0083e+2 -2.2721e+2
 #       -Range: 25-300
 
-1.0000 Zn++ + 1.0000 HPO4--  =  ZnHPO4
-        -llnl_gamma           3.0    
-        log_k           +3.2600
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	ZnHPO4
+Zn+2 + HPO4-2 = ZnHPO4
+        -llnl_gamma 3
+        log_k 3.26
+	-delta_H 0 # Not possible to calculate enthalpy of reaction ZnHPO4
 #	Enthalpy of formation:	-0 kcal/mol
- 
-1.0000 Zn++ + 1.0000 I-  =  ZnI+
-        -llnl_gamma           4.0    
-        log_k           -3.0134
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	ZnI+
+
+Zn+2 + I- = ZnI+
+        -llnl_gamma 4
+        log_k -3.0134
+	-delta_H 0 # Not possible to calculate enthalpy of reaction ZnI+
 #	Enthalpy of formation:	-0 kcal/mol
- 
-2.0000 I- + 1.0000 Zn++  =  ZnI2
-        -llnl_gamma           3.0    
-        log_k           -1.8437
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	ZnI2
+
+2 I- + Zn+2 = ZnI2
+        -llnl_gamma 3
+        log_k -1.8437
+	-delta_H 0 # Not possible to calculate enthalpy of reaction ZnI2
 #	Enthalpy of formation:	-0 kcal/mol
- 
-3.0000 I- + 1.0000 Zn++  =  ZnI3-
-        -llnl_gamma           4.0    
-        log_k           -2.0054
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	ZnI3-
+
+3 I- + Zn+2 = ZnI3-
+        -llnl_gamma 4
+        log_k -2.0054
+	-delta_H 0 # Not possible to calculate enthalpy of reaction ZnI3-
 #	Enthalpy of formation:	-0 kcal/mol
- 
-4.0000 I- + 1.0000 Zn++  =  ZnI4--
-        -llnl_gamma           4.0    
-        log_k           -2.6052
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	ZnI4-2
+
+4 I- + Zn+2 = ZnI4-2
+        -llnl_gamma 4
+        log_k -2.6052
+	-delta_H 0 # Not possible to calculate enthalpy of reaction ZnI4-2
 #	Enthalpy of formation:	-0 kcal/mol
- 
-1.0000 Zn++ + 1.0000 N3-  =  ZnN3+
-        -llnl_gamma           4.0    
-        log_k           +0.4420
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	ZnN3+
+
+Zn+2 + N3- = ZnN3+
+        -llnl_gamma 4
+        log_k 0.442
+	-delta_H 0 # Not possible to calculate enthalpy of reaction ZnN3+
 #	Enthalpy of formation:	-0 kcal/mol
- 
-1.0000 Zn++ + 1.0000 H2O  =  ZnOH+ +1.0000 H+
-        -llnl_gamma           4.0    
-        log_k           -8.96
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	ZnOH+
+
+Zn+2 + H2O = ZnOH+ + H+
+        -llnl_gamma 4
+        log_k -8.96
+	-delta_H 0 # Not possible to calculate enthalpy of reaction ZnOH+
 #	Enthalpy of formation:	-0 kcal/mol
-        -analytic -7.8600e-001 -2.9499e-004 -2.8673e+003 6.1892e-001 -4.2576e+001
+        -analytic -7.86e-1 -2.9499e-4 -2.8673e+3 6.1892e-1 -4.2576e+1
 #       -Range: 25-300
 
-1.0000 Zn++ + 1.0000 HPO4--  =  ZnPO4- +1.0000 H+
-        -llnl_gamma           4.0    
-        log_k           -4.3018
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	ZnPO4-
+Zn+2 + HPO4-2 = ZnPO4- + H+
+        -llnl_gamma 4
+        log_k -4.3018
+	-delta_H 0 # Not possible to calculate enthalpy of reaction ZnPO4-
 #	Enthalpy of formation:	-0 kcal/mol
- 
-1.0000 Zn++ + 1.0000 SO4--  =  ZnSO4
-        -llnl_gamma           3.0    
-        log_k           +2.3062
-	-delta_H	15.277	kJ/mol	# Calculated enthalpy of reaction	ZnSO4
+
+Zn+2 + SO4-2 = ZnSO4
+        -llnl_gamma 3
+        log_k 2.3062
+	-delta_H 15.277 kJ/mol # Calculated enthalpy of reaction ZnSO4
 #	Enthalpy of formation:	-1047.71 kJ/mol
-        -analytic 1.3640e+002 5.1256e-002 -3.4422e+003 -5.5695e+001 -5.8501e+001
+        -analytic 1.364e+2 5.1256e-2 -3.4422e+3 -5.5695e+1 -5.8501e+1
 #       -Range:  0-200
 
-1.0000 Zn++ + 1.0000 SeO4--  =  ZnSeO4
-        -llnl_gamma           3.0    
-        log_k           +2.1900
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	ZnSeO4
+Zn+2 + SeO4-2 = ZnSeO4
+        -llnl_gamma 3
+        log_k 2.19
+	-delta_H 0 # Not possible to calculate enthalpy of reaction ZnSeO4
 #	Enthalpy of formation:	-0 kcal/mol
- 
-3.0000 H2O + 1.0000 Zr++++  =  Zr(OH)3+ +3.0000 H+
-        -llnl_gamma           4.0    
-        log_k           -0.6693
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Zr(OH)3+
+
+3 H2O + Zr+4 = Zr(OH)3+ + 3 H+
+        -llnl_gamma 4
+        log_k -0.6693
+	-delta_H 0 # Not possible to calculate enthalpy of reaction Zr(OH)3+
 #	Enthalpy of formation:	-0 kcal/mol
- 
-4.0000 H2O + 1.0000 Zr++++  =  Zr(OH)4 +4.0000 H+
-        -llnl_gamma           3.0    
-        log_k           -1.4666
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Zr(OH)4
+
+4 H2O + Zr+4 = Zr(OH)4 + 4 H+
+        -llnl_gamma 3
+        log_k -1.4666
+	-delta_H 0 # Not possible to calculate enthalpy of reaction Zr(OH)4
 #	Enthalpy of formation:	-0 kcal/mol
- 
-5.0000 H2O + 1.0000 Zr++++  =  Zr(OH)5- +5.0000 H+
-        -llnl_gamma           4.0    
-        log_k           -15.9754
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Zr(OH)5-
+
+5 H2O + Zr+4 = Zr(OH)5- + 5 H+
+        -llnl_gamma 4
+        log_k -15.9754
+	-delta_H 0 # Not possible to calculate enthalpy of reaction Zr(OH)5-
 #	Enthalpy of formation:	-0 kcal/mol
- 
-2.0000 SO4-- + 1.0000 Zr++++  =  Zr(SO4)2
-        -llnl_gamma           3.0    
-        log_k           +6.2965
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Zr(SO4)2
+
+2 SO4-2 + Zr+4 = Zr(SO4)2
+        -llnl_gamma 3
+        log_k 6.2965
+	-delta_H 0 # Not possible to calculate enthalpy of reaction Zr(SO4)2
 #	Enthalpy of formation:	-0 kcal/mol
- 
-3.0000 SO4-- + 1.0000 Zr++++  =  Zr(SO4)3--
-        -llnl_gamma           4.0    
-        log_k           +7.3007
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Zr(SO4)3-2
+
+3 SO4-2 + Zr+4 = Zr(SO4)3-2
+        -llnl_gamma 4
+        log_k 7.3007
+	-delta_H 0 # Not possible to calculate enthalpy of reaction Zr(SO4)3-2
 #	Enthalpy of formation:	-0 kcal/mol
- 
-4.0000 H2O + 3.0000 Zr++++  =  Zr3(OH)4+8 +4.0000 H+
-        -llnl_gamma           6.0    
-        log_k           -0.5803
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Zr3(OH)4+8
+
+4 H2O + 3 Zr+4 = Zr3(OH)4+8 + 4 H+
+        -llnl_gamma 6
+        log_k -0.5803
+	-delta_H 0 # Not possible to calculate enthalpy of reaction Zr3(OH)4+8
 #	Enthalpy of formation:	-0 kcal/mol
- 
-8.0000 H2O + 4.0000 Zr++++  =  Zr4(OH)8+8 +8.0000 H+
-        -llnl_gamma           6.0    
-        log_k           -5.9606
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Zr4(OH)8+8
+
+8 H2O + 4 Zr+4 = Zr4(OH)8+8 + 8 H+
+        -llnl_gamma 6
+        log_k -5.9606
+	-delta_H 0 # Not possible to calculate enthalpy of reaction Zr4(OH)8+8
 #	Enthalpy of formation:	-0 kcal/mol
- 
-1.0000 Zr++++ + 1.0000 F-  =  ZrF+++
-        -llnl_gamma           5.0    
-        log_k           +8.5835
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	ZrF+3
+
+Zr+4 + F- = ZrF+3
+        -llnl_gamma 5
+        log_k 8.5835
+	-delta_H 0 # Not possible to calculate enthalpy of reaction ZrF+3
 #	Enthalpy of formation:	-0 kcal/mol
- 
-2.0000 F- + 1.0000 Zr++++  =  ZrF2++
-        -llnl_gamma           4.5    
-        log_k           +15.7377
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	ZrF2+2
+
+2 F- + Zr+4 = ZrF2+2
+        -llnl_gamma 4.5
+        log_k 15.7377
+	-delta_H 0 # Not possible to calculate enthalpy of reaction ZrF2+2
 #	Enthalpy of formation:	-0 kcal/mol
- 
-3.0000 F- + 1.0000 Zr++++  =  ZrF3+
-        -llnl_gamma           4.0    
-        log_k           +21.2792
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	ZrF3+
+
+3 F- + Zr+4 = ZrF3+
+        -llnl_gamma 4
+        log_k 21.2792
+	-delta_H 0 # Not possible to calculate enthalpy of reaction ZrF3+
 #	Enthalpy of formation:	-0 kcal/mol
- 
-4.0000 F- + 1.0000 Zr++++  =  ZrF4
-        -llnl_gamma           3.0    
-        log_k           +25.9411
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	ZrF4
+
+4 F- + Zr+4 = ZrF4
+        -llnl_gamma 3
+        log_k 25.9411
+	-delta_H 0 # Not possible to calculate enthalpy of reaction ZrF4
 #	Enthalpy of formation:	-0 kcal/mol
- 
-5.0000 F- + 1.0000 Zr++++  =  ZrF5-
-        -llnl_gamma           4.0    
-        log_k           +30.3098
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	ZrF5-
+
+5 F- + Zr+4 = ZrF5-
+        -llnl_gamma 4
+        log_k 30.3098
+	-delta_H 0 # Not possible to calculate enthalpy of reaction ZrF5-
 #	Enthalpy of formation:	-0 kcal/mol
- 
-6.0000 F- + 1.0000 Zr++++  =  ZrF6--
-        -llnl_gamma           4.0    
-        log_k           +34.0188
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	ZrF6-2
+
+6 F- + Zr+4 = ZrF6-2
+        -llnl_gamma 4
+        log_k 34.0188
+	-delta_H 0 # Not possible to calculate enthalpy of reaction ZrF6-2
 #	Enthalpy of formation:	-0 kcal/mol
- 
-1.0000 Zr++++ + 1.0000 H2O  =  ZrOH+++ +1.0000 H+
-        -llnl_gamma           5.0    
-        log_k           +0.0457
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	ZrOH+3
+
+Zr+4 + H2O = ZrOH+3 + H+
+        -llnl_gamma 5
+        log_k 0.0457
+	-delta_H 0 # Not possible to calculate enthalpy of reaction ZrOH+3
 #	Enthalpy of formation:	-0 kcal/mol
- 
-1.0000 Zr++++ + 1.0000 SO4--  =  ZrSO4++
-        -llnl_gamma           4.5    
-        log_k           +3.6064
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	ZrSO4+2
+
+Zr+4 + SO4-2 = ZrSO4+2
+        -llnl_gamma 4.5
+        log_k 3.6064
+	-delta_H 0 # Not possible to calculate enthalpy of reaction ZrSO4+2
 #	Enthalpy of formation:	-0 kcal/mol
- 
-2.0000 H+ + 1.0000 O_phthalate-2  =  H2O_phthalate
-        -llnl_gamma           3.0    
-        log_k           +8.3580
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	H2O_phthalate
+
+2 H+ + O_phthalate-2 = H2O_phthalate
+        -llnl_gamma 3
+        log_k 8.358
+	-delta_H 0 # Not possible to calculate enthalpy of reaction H2O_phthalate
 #	Enthalpy of formation:	-0 kcal/mol
- 
+
 PHASES
 
 #  1122 minerals
 (UO2)2As2O7
-       (UO2)2As2O7 +2.0000 H+ +1.0000 H2O  =  + 2.0000 H2AsO4- + 2.0000 UO2++
-        log_k           7.7066
-	-delta_H	-145.281	kJ/mol	# Calculated enthalpy of reaction	(UO2)2As2O7
+       (UO2)2As2O7 + 2 H+ + H2O = 2 H2AsO4- + 2 UO2+2
+        log_k 7.7066
+	-delta_H -145.281 kJ/mol # Calculated enthalpy of reaction (UO2)2As2O7
 #	Enthalpy of formation:	-3426 kJ/mol
-        -analytic -1.6147e+002 -6.3487e-002 1.0052e+004 6.2384e+001 1.5691e+002
+        -analytic -1.6147e+2 -6.3487e-2 1.0052e+4 6.2384e+1 1.5691e+2
 #       -Range:  0-300
 
 (UO2)2Cl3
-       (UO2)2Cl3  =  + 1.0000 UO2+ + 1.0000 UO2++ + 3.0000 Cl-
-        log_k           12.7339
-	-delta_H	-140.866	kJ/mol	# Calculated enthalpy of reaction	(UO2)2Cl3
+       (UO2)2Cl3 = UO2+ + UO2+2 + 3 Cl-
+        log_k 12.7339
+	-delta_H -140.866 kJ/mol # Calculated enthalpy of reaction (UO2)2Cl3
 #	Enthalpy of formation:	-2404.5 kJ/mol
-        -analytic -2.3895e+002 -9.2925e-002 1.1722e+004 9.6999e+001 1.8298e+002
+        -analytic -2.3895e+2 -9.2925e-2 1.1722e+4 9.6999e+1 1.8298e+2
 #       -Range:  0-300
 
 (UO2)2P2O7
-       (UO2)2P2O7 +1.0000 H2O  =  + 2.0000 HPO4-- + 2.0000 UO2++
-        log_k           -14.6827
-	-delta_H	-103.726	kJ/mol	# Calculated enthalpy of reaction	(UO2)2P2O7
+       (UO2)2P2O7 + H2O = 2 HPO4-2 + 2 UO2+2
+        log_k -14.6827
+	-delta_H -103.726 kJ/mol # Calculated enthalpy of reaction (UO2)2P2O7
 #	Enthalpy of formation:	-4232.6 kJ/mol
-        -analytic -3.4581e+002 -1.3987e-001 1.0703e+004 1.3613e+002 1.6712e+002
+        -analytic -3.4581e+2 -1.3987e-1 1.0703e+4 1.3613e+2 1.6712e+2
 #       -Range:  0-300
 
 (UO2)3(AsO4)2
-       (UO2)3(AsO4)2 +4.0000 H+  =  + 2.0000 H2AsO4- + 3.0000 UO2++
-        log_k           9.3177
-	-delta_H	-186.72	kJ/mol	# Calculated enthalpy of reaction	(UO2)3(AsO4)2
+       (UO2)3(AsO4)2 + 4 H+ = 2 H2AsO4- + 3 UO2+2
+        log_k 9.3177
+	-delta_H -186.72 kJ/mol # Calculated enthalpy of reaction (UO2)3(AsO4)2
 #	Enthalpy of formation:	-4689.4 kJ/mol
-        -analytic -1.9693e+002 -7.3236e-002 1.2936e+004 7.4631e+001 2.0192e+002
+        -analytic -1.9693e+2 -7.3236e-2 1.2936e+4 7.4631e+1 2.0192e+2
 #       -Range:  0-300
 
 (UO2)3(PO4)2
-       (UO2)3(PO4)2 +2.0000 H+  =  + 2.0000 HPO4-- + 3.0000 UO2++
-        log_k           -14.0241
-	-delta_H	-149.864	kJ/mol	# Calculated enthalpy of reaction	(UO2)3(PO4)2
+       (UO2)3(PO4)2 + 2 H+ = 2 HPO4-2 + 3 UO2+2
+        log_k -14.0241
+	-delta_H -149.864 kJ/mol # Calculated enthalpy of reaction (UO2)3(PO4)2
 #	Enthalpy of formation:	-5491.3 kJ/mol
-        -analytic -3.6664e+002 -1.4347e-001 1.3486e+004 1.4148e+002 2.1054e+002
+        -analytic -3.6664e+2 -1.4347e-1 1.3486e+4 1.4148e+2 2.1054e+2
 #       -Range:  0-300
 
 (UO2)3(PO4)2:4H2O
-       (UO2)3(PO4)2:4H2O +2.0000 H+  =  + 2.0000 HPO4-- + 3.0000 UO2++ + 4.0000 H2O
-        log_k           -27.0349
-	-delta_H	-45.4132	kJ/mol	# Calculated enthalpy of reaction	(UO2)3(PO4)2:4H2O
+       (UO2)3(PO4)2:4H2O + 2 H+ = 2 HPO4-2 + 3 UO2+2 + 4 H2O
+        log_k -27.0349
+	-delta_H -45.4132 kJ/mol # Calculated enthalpy of reaction (UO2)3(PO4)2:4H2O
 #	Enthalpy of formation:	-6739.1 kJ/mol
-        -analytic -1.5721e+002 -4.1375e-002 5.2046e+003 5.0531e+001 8.8434e+001
+        -analytic -1.5721e+2 -4.1375e-2 5.2046e+3 5.0531e+1 8.8434e+1
 #       -Range:  0-200
 
 (VO)3(PO4)2
-       (VO)3(PO4)2 +2.0000 H+  =  + 2.0000 HPO4-- + 3.0000 VO++
-        log_k           48.7864
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	(VO)3(PO4)2
+       (VO)3(PO4)2 + 2 H+ = 2 HPO4-2 + 3 VO+2
+        log_k 48.7864
+	-delta_H 0 # Not possible to calculate enthalpy of reaction (VO)3(PO4)2
 #	Enthalpy of formation:	0 kcal/mol
 
 Acanthite
-        Ag2S +1.0000 H+  =  + 1.0000 HS- + 2.0000 Ag+
-        log_k           -36.0346
-	-delta_H	226.982	kJ/mol	# Calculated enthalpy of reaction	Acanthite
+        Ag2S + H+ = HS- + 2 Ag+
+        log_k -36.0346
+	-delta_H 226.982 kJ/mol # Calculated enthalpy of reaction Acanthite
 #	Enthalpy of formation:	-7.55 kcal/mol
-        -analytic -1.6067e+002 -4.7139e-002 -7.4522e+003 6.6140e+001 -1.1624e+002
+        -analytic -1.6067e+2 -4.7139e-2 -7.4522e+3 6.614e+1 -1.1624e+2
 #       -Range:  0-300
 
 Afwillite
-        Ca3Si2O4(OH)6 +6.0000 H+  =  + 2.0000 SiO2 + 3.0000 Ca++ + 6.0000 H2O
-        log_k           60.0452
-	-delta_H	-316.059	kJ/mol	# Calculated enthalpy of reaction	Afwillite
+        Ca3Si2O4(OH)6 + 6 H+ = 2 SiO2 + 3 Ca+2 + 6 H2O
+        log_k 60.0452
+	-delta_H -316.059 kJ/mol # Calculated enthalpy of reaction Afwillite
 #	Enthalpy of formation:	-1143.31 kcal/mol
-        -analytic 1.8353e+001 1.9014e-003 1.8478e+004 -6.6311e+000 -4.0227e+005
+        -analytic 1.8353e+1 1.9014e-3 1.8478e+4 -6.6311e+0 -4.0227e+5
 #       -Range:  0-300
 
 Ag
-       Ag +1.0000 H+ +0.2500 O2  =  + 0.5000 H2O + 1.0000 Ag+
-        log_k           7.9937
-	-delta_H	-34.1352	kJ/mol	# Calculated enthalpy of reaction	Ag
+       Ag + H+ + 0.25 O2 = 0.5 H2O + Ag+
+        log_k 7.9937
+	-delta_H -34.1352 kJ/mol # Calculated enthalpy of reaction Ag
 #	Enthalpy of formation:	0 kcal/mol
-        -analytic -1.4144e+001 -3.8466e-003 2.2642e+003 6.3388e+000 3.5334e+001
+        -analytic -1.4144e+1 -3.8466e-3 2.2642e+3 6.3388e+0 3.5334e+1
 #       -Range:  0-300
 
 Ag3PO4
-       Ag3PO4 +1.0000 H+  =  + 1.0000 HPO4-- + 3.0000 Ag+
-        log_k           -5.2282
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Ag3PO4
+       Ag3PO4 + H+ = HPO4-2 + 3 Ag+
+        log_k -5.2282
+	-delta_H 0 # Not possible to calculate enthalpy of reaction Ag3PO4
 #	Enthalpy of formation:	0 kcal/mol
 
 Ahlfeldite
-        NiSeO3:2H2O  =  + 1.0000 Ni++ + 1.0000 SeO3-- + 2.0000 H2O
-        log_k           -4.4894
-	-delta_H	-25.7902	kJ/mol	# Calculated enthalpy of reaction	Ahlfeldite
+        NiSeO3:2H2O = Ni+2 + SeO3-2 + 2 H2O
+        log_k -4.4894
+	-delta_H -25.7902 kJ/mol # Calculated enthalpy of reaction Ahlfeldite
 #	Enthalpy of formation:	-265.07 kcal/mol
-        -analytic -2.6210e+001 -1.6952e-002 1.0405e+003 9.4054e+000 1.7678e+001
+        -analytic -2.621e+1 -1.6952e-2 1.0405e+3 9.4054e+0 1.7678e+1
 #       -Range:  0-200
 
 Akermanite
-        Ca2MgSi2O7 +6.0000 H+  =  + 1.0000 Mg++ + 2.0000 Ca++ + 2.0000 SiO2 + 3.0000 H2O
-        log_k           45.3190
-	-delta_H	-288.575	kJ/mol	# Calculated enthalpy of reaction	Akermanite
+        Ca2MgSi2O7 + 6 H+ = Mg+2 + 2 Ca+2 + 2 SiO2 + 3 H2O
+        log_k 45.319
+	-delta_H -288.575 kJ/mol # Calculated enthalpy of reaction Akermanite
 #	Enthalpy of formation:	-926.497 kcal/mol
-        -analytic -4.8295e+001 -8.5613e-003 2.0880e+004 1.3798e+001 -7.1975e+005
+        -analytic -4.8295e+1 -8.5613e-3 2.088e+4 1.3798e+1 -7.1975e+5
 #       -Range:  0-300
 
 Al
-       Al +3.0000 H+ +0.7500 O2  =  + 1.0000 Al+++ + 1.5000 H2O
-        log_k           149.9292
-	-delta_H	-958.059	kJ/mol	# Calculated enthalpy of reaction	Al
+       Al + 3 H+ + 0.75 O2 = Al+3 + 1.5 H2O
+        log_k 149.9292
+	-delta_H -958.059 kJ/mol # Calculated enthalpy of reaction Al
 #	Enthalpy of formation:	0 kJ/mol
-        -analytic -1.8752e+002 -4.6187e-002 5.7127e+004 6.6270e+001 -3.8952e+005
+        -analytic -1.8752e+2 -4.6187e-2 5.7127e+4 6.627e+1 -3.8952e+5
 #       -Range:  0-300
 
 Al2(SO4)3
-       Al2(SO4)3  =  + 2.0000 Al+++ + 3.0000 SO4--
-        log_k           19.0535
-	-delta_H	-364.566	kJ/mol	# Calculated enthalpy of reaction	Al2(SO4)3
+       Al2(SO4)3 = 2 Al+3 + 3 SO4-2
+        log_k 19.0535
+	-delta_H -364.566 kJ/mol # Calculated enthalpy of reaction Al2(SO4)3
 #	Enthalpy of formation:	-3441.04 kJ/mol
-        -analytic -6.1001e+002 -2.4268e-001 2.9194e+004 2.4383e+002 4.5573e+002
+        -analytic -6.1001e+2 -2.4268e-1 2.9194e+4 2.4383e+2 4.5573e+2
 #       -Range:  0-300
 
 Al2(SO4)3:6H2O
-       Al2(SO4)3:6H2O  =  + 2.0000 Al+++ + 3.0000 SO4-- + 6.0000 H2O
-        log_k           1.6849
-	-delta_H	-208.575	kJ/mol	# Calculated enthalpy of reaction	Al2(SO4)3:6H2O
+       Al2(SO4)3:6H2O = 2 Al+3 + 3 SO4-2 + 6 H2O
+        log_k 1.6849
+	-delta_H -208.575 kJ/mol # Calculated enthalpy of reaction Al2(SO4)3:6H2O
 #	Enthalpy of formation:	-5312.06 kJ/mol
-        -analytic -7.1642e+002 -2.4552e-001 2.6064e+004 2.8441e+002 4.0691e+002
+        -analytic -7.1642e+2 -2.4552e-1 2.6064e+4 2.8441e+2 4.0691e+2
 #       -Range:  0-300
 
 AlF3
-       AlF3  =  + 1.0000 Al+++ + 3.0000 F-
-        log_k           -17.2089
-	-delta_H	-34.0441	kJ/mol	# Calculated enthalpy of reaction	AlF3
+       AlF3 = Al+3 + 3 F-
+        log_k -17.2089
+	-delta_H -34.0441 kJ/mol # Calculated enthalpy of reaction AlF3
 #	Enthalpy of formation:	-1510.4 kJ/mol
-        -analytic -3.9865e+002 -1.3388e-001 1.0211e+004 1.5642e+002 1.5945e+002
+        -analytic -3.9865e+2 -1.3388e-1 1.0211e+4 1.5642e+2 1.5945e+2
 #       -Range:  0-300
 
 Alabandite
-        MnS +1.0000 H+  =  + 1.0000 HS- + 1.0000 Mn++
-        log_k           -0.3944
-	-delta_H	-23.3216	kJ/mol	# Calculated enthalpy of reaction	Alabandite
+        MnS + H+ = HS- + Mn+2
+        log_k -0.3944
+	-delta_H -23.3216 kJ/mol # Calculated enthalpy of reaction Alabandite
 #	Enthalpy of formation:	-51 kcal/mol
-        -analytic -1.5515e+002 -4.8820e-002 4.9049e+003 6.1765e+001 7.6583e+001
+        -analytic -1.5515e+2 -4.882e-2 4.9049e+3 6.1765e+1 7.6583e+1
 #       -Range:  0-300
 
 Alamosite
-        PbSiO3 +2.0000 H+  =  + 1.0000 H2O + 1.0000 Pb++ + 1.0000 SiO2
-        log_k           5.6733
-	-delta_H	-16.5164	kJ/mol	# Calculated enthalpy of reaction	Alamosite
+        PbSiO3 + 2 H+ = H2O + Pb+2 + SiO2
+        log_k 5.6733
+	-delta_H -16.5164 kJ/mol # Calculated enthalpy of reaction Alamosite
 #	Enthalpy of formation:	-1146.1 kJ/mol
-        -analytic 2.9941e+002 6.7871e-002 -8.1706e+003 -1.1582e+002 -1.3885e+002
+        -analytic 2.9941e+2 6.7871e-2 -8.1706e+3 -1.1582e+2 -1.3885e+2
 #       -Range:  0-200
 
 Albite
-        NaAlSi3O8 +4.0000 H+  =  + 1.0000 Al+++ + 1.0000 Na+ + 2.0000 H2O + 3.0000 SiO2
-        log_k           2.7645
-	-delta_H	-51.8523	kJ/mol	# Calculated enthalpy of reaction	Albite
+        NaAlSi3O8 + 4 H+ = Al+3 + Na+ + 2 H2O + 3 SiO2
+        log_k 2.7645
+	-delta_H -51.8523 kJ/mol # Calculated enthalpy of reaction Albite
 #	Enthalpy of formation:	-939.68 kcal/mol
-        -analytic -1.1694e+001 1.4429e-002 1.3784e+004 -7.2866e+000 -1.6136e+006
+        -analytic -1.1694e+1 1.4429e-2 1.3784e+4 -7.2866e+0 -1.6136e+6
 #       -Range:  0-300
 
 Albite_high
-        NaAlSi3O8 +4.0000 H+  =  + 1.0000 Al+++ + 1.0000 Na+ + 2.0000 H2O + 3.0000 SiO2
-        log_k           4.0832
-	-delta_H	-62.8562	kJ/mol	# Calculated enthalpy of reaction	Albite_high
+        NaAlSi3O8 + 4 H+ = Al+3 + Na+ + 2 H2O + 3 SiO2
+        log_k 4.0832
+	-delta_H -62.8562 kJ/mol # Calculated enthalpy of reaction Albite_high
 #	Enthalpy of formation:	-937.05 kcal/mol
-        -analytic -1.8957e+001 1.3726e-002 1.4801e+004 -4.9732e+000 -1.6442e+006
+        -analytic -1.8957e+1 1.3726e-2 1.4801e+4 -4.9732e+0 -1.6442e+6
 #       -Range:  0-300
 
 Albite_low
-        NaAlSi3O8 +4.0000 H+  =  + 1.0000 Al+++ + 1.0000 Na+ + 2.0000 H2O + 3.0000 SiO2
-        log_k           2.7645
-	-delta_H	-51.8523	kJ/mol	# Calculated enthalpy of reaction	Albite_low
+        NaAlSi3O8 + 4 H+ = Al+3 + Na+ + 2 H2O + 3 SiO2
+        log_k 2.7645
+	-delta_H -51.8523 kJ/mol # Calculated enthalpy of reaction Albite_low
 #	Enthalpy of formation:	-939.68 kcal/mol
-        -analytic -1.2860e+001 1.4481e-002 1.3913e+004 -6.9417e+000 -1.6256e+006
+        -analytic -1.286e+1 1.4481e-2 1.3913e+4 -6.9417e+0 -1.6256e+6
 #       -Range:  0-300
 
 Alstonite
-        BaCa(CO3)2 +2.0000 H+  =  + 1.0000 Ba++ + 1.0000 Ca++ + 2.0000 HCO3-
-        log_k           2.5843
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Alstonite
+        BaCa(CO3)2 + 2 H+ = Ba+2 + Ca+2 + 2 HCO3-
+        log_k 2.5843
+	-delta_H 0 # Not possible to calculate enthalpy of reaction Alstonite
 #	Enthalpy of formation:	0 kcal/mol
 
 Alum-K
-        KAl(SO4)2:12H2O  =  + 1.0000 Al+++ + 1.0000 K+ + 2.0000 SO4-- + 12.0000 H2O
-        log_k           -4.8818
-	-delta_H	14.4139	kJ/mol	# Calculated enthalpy of reaction	Alum-K
+        KAl(SO4)2:12H2O = Al+3 + K+ + 2 SO4-2 + 12 H2O
+        log_k -4.8818
+	-delta_H 14.4139 kJ/mol # Calculated enthalpy of reaction Alum-K
 #	Enthalpy of formation:	-1447 kcal/mol
-        -analytic -8.8025e+002 -2.5706e-001 2.2399e+004 3.5434e+002 3.4978e+002
+        -analytic -8.8025e+2 -2.5706e-1 2.2399e+4 3.5434e+2 3.4978e+2
 #       -Range:  0-300
 
 Alunite
-        KAl3(OH)6(SO4)2 +6.0000 H+  =  + 1.0000 K+ + 2.0000 SO4-- + 3.0000 Al+++ + 6.0000 H2O
-        log_k           -0.3479
-	-delta_H	-231.856	kJ/mol	# Calculated enthalpy of reaction	Alunite
+        KAl3(OH)6(SO4)2 + 6 H+ = K+ + 2 SO4-2 + 3 Al+3 + 6 H2O
+        log_k -0.3479
+	-delta_H -231.856 kJ/mol # Calculated enthalpy of reaction Alunite
 #	Enthalpy of formation:	-1235.6 kcal/mol
-        -analytic -6.8581e+002 -2.2455e-001 2.6886e+004 2.6758e+002 4.1973e+002
+        -analytic -6.8581e+2 -2.2455e-1 2.6886e+4 2.6758e+2 4.1973e+2
 #       -Range:  0-300
 
 Am
-       Am +3.0000 H+ +0.7500 O2  =  + 1.0000 Am+++ + 1.5000 H2O
-        log_k           169.3900
-	-delta_H	-1036.36	kJ/mol	# Calculated enthalpy of reaction	Am
+       Am + 3 H+ + 0.75 O2 = Am+3 + 1.5 H2O
+        log_k 169.39
+	-delta_H -1036.36 kJ/mol # Calculated enthalpy of reaction Am
 #	Enthalpy of formation:	0 kJ/mol
-        -analytic -6.7924e+000 -8.9873e-003 5.3327e+004 0.0000e+000 0.0000e+000
+        -analytic -6.7924e+0 -8.9873e-3 5.3327e+4 0e+0 0e+0
 #       -Range:  0-300
 
 Am(OH)3
-       Am(OH)3 +3.0000 H+  =  + 1.0000 Am+++ + 3.0000 H2O
-        log_k           15.2218
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Am(OH)3
+       Am(OH)3 + 3 H+ = Am+3 + 3 H2O
+        log_k 15.2218
+	-delta_H 0 # Not possible to calculate enthalpy of reaction Am(OH)3
 #	Enthalpy of formation:	0 kcal/mol
 
 Am(OH)3(am)
-       Am(OH)3 +3.0000 H+  =  + 1.0000 Am+++ + 3.0000 H2O
-        log_k           17.0217
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Am(OH)3(am)
+       Am(OH)3 + 3 H+ = Am+3 + 3 H2O
+        log_k 17.0217
+	-delta_H 0 # Not possible to calculate enthalpy of reaction Am(OH)3(am)
 #	Enthalpy of formation:	0 kcal/mol
 
 Am2(CO3)3
-       Am2(CO3)3 +3.0000 H+  =  + 2.0000 Am+++ + 3.0000 HCO3-
-        log_k           -2.3699
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Am2(CO3)3
+       Am2(CO3)3 + 3 H+ = 2 Am+3 + 3 HCO3-
+        log_k -2.3699
+	-delta_H 0 # Not possible to calculate enthalpy of reaction Am2(CO3)3
 #	Enthalpy of formation:	0 kcal/mol
 
 Am2C3
-       Am2C3 +4.5000 O2 +3.0000 H+  =  + 2.0000 Am+++ + 3.0000 HCO3-
-        log_k           503.9594
-	-delta_H	-3097.6	kJ/mol	# Calculated enthalpy of reaction	Am2C3
+       Am2C3 + 4.5 O2 + 3 H+ = 2 Am+3 + 3 HCO3-
+        log_k 503.9594
+	-delta_H -3097.6 kJ/mol # Calculated enthalpy of reaction Am2C3
 #	Enthalpy of formation:	-151 kJ/mol
-        -analytic 3.3907e+002 -4.2636e-003 1.4463e+005 -1.2891e+002 2.4559e+003
+        -analytic 3.3907e+2 -4.2636e-3 1.4463e+5 -1.2891e+2 2.4559e+3
 #       -Range:  0-200
 
 Am2O3
-       Am2O3 +6.0000 H+  =  + 2.0000 Am+++ + 3.0000 H2O
-        log_k           51.7905
-	-delta_H	-400.515	kJ/mol	# Calculated enthalpy of reaction	Am2O3
+       Am2O3 + 6 H+ = 2 Am+3 + 3 H2O
+        log_k 51.7905
+	-delta_H -400.515 kJ/mol # Calculated enthalpy of reaction Am2O3
 #	Enthalpy of formation:	-1690.4 kJ/mol
-        -analytic -9.2044e+001 -1.8883e-002 2.3028e+004 2.9192e+001 3.5935e+002
+        -analytic -9.2044e+1 -1.8883e-2 2.3028e+4 2.9192e+1 3.5935e+2
 #       -Range:  0-300
 
 AmBr3
-       AmBr3  =  + 1.0000 Am+++ + 3.0000 Br-
-        log_k           21.7826
-	-delta_H	-171.21	kJ/mol	# Calculated enthalpy of reaction	AmBr3
+       AmBr3 = Am+3 + 3 Br-
+        log_k 21.7826
+	-delta_H -171.21 kJ/mol # Calculated enthalpy of reaction AmBr3
 #	Enthalpy of formation:	-810 kJ/mol
-        -analytic 1.0121e+001 -3.0622e-002 6.1964e+003 0.0000e+000 0.0000e+000
+        -analytic 1.0121e+1 -3.0622e-2 6.1964e+3 0e+0 0e+0
 #       -Range:  0-200
 
 AmCl3
-       AmCl3  =  + 1.0000 Am+++ + 3.0000 Cl-
-        log_k           14.3513
-	-delta_H	-140.139	kJ/mol	# Calculated enthalpy of reaction	AmCl3
+       AmCl3 = Am+3 + 3 Cl-
+        log_k 14.3513
+	-delta_H -140.139 kJ/mol # Calculated enthalpy of reaction AmCl3
 #	Enthalpy of formation:	-977.8 kJ/mol
-        -analytic -1.5000e+001 -3.6701e-002 5.2281e+003 9.1942e+000 8.8785e+001
+        -analytic -1.5e+1 -3.6701e-2 5.2281e+3 9.1942e+0 8.8785e+1
 #       -Range:  0-200
 
 AmF3
-       AmF3  =  + 1.0000 Am+++ + 3.0000 F-
-        log_k           -13.1190
-	-delta_H	-34.7428	kJ/mol	# Calculated enthalpy of reaction	AmF3
+       AmF3 = Am+3 + 3 F-
+        log_k -13.119
+	-delta_H -34.7428 kJ/mol # Calculated enthalpy of reaction AmF3
 #	Enthalpy of formation:	-1588 kJ/mol
-        -analytic -4.0514e+001 -3.7312e-002 4.1626e+002 1.4999e+001 7.0827e+000
+        -analytic -4.0514e+1 -3.7312e-2 4.1626e+2 1.4999e+1 7.0827e+0
 #       -Range:  0-200
 
 AmF4
-       AmF4  =  + 1.0000 Am++++ + 4.0000 F-
-        log_k           -25.1354
-	-delta_H	-37.3904	kJ/mol	# Calculated enthalpy of reaction	AmF4
+       AmF4 = Am+4 + 4 F-
+        log_k -25.1354
+	-delta_H -37.3904 kJ/mol # Calculated enthalpy of reaction AmF4
 #	Enthalpy of formation:	-1710 kJ/mol
-        -analytic -4.9592e+001 -4.5210e-002 -9.7251e+001 1.5457e+001 -1.6348e+000
+        -analytic -4.9592e+1 -4.521e-2 -9.7251e+1 1.5457e+1 -1.6348e+0
 #       -Range:  0-200
 
 AmH2
-       AmH2 +2.0000 H+ +1.0000 O2  =  + 1.0000 Am++ + 2.0000 H2O
-        log_k           128.4208
-	-delta_H	-738.376	kJ/mol	# Calculated enthalpy of reaction	AmH2
+       AmH2 + 2 H+ + O2 = Am+2 + 2 H2O
+        log_k 128.4208
+	-delta_H -738.376 kJ/mol # Calculated enthalpy of reaction AmH2
 #	Enthalpy of formation:	-175.8 kJ/mol
-        -analytic 3.1175e+001 -1.4062e-002 3.6259e+004 -8.1600e+000 5.6578e+002
+        -analytic 3.1175e+1 -1.4062e-2 3.6259e+4 -8.16e+0 5.6578e+2
 #       -Range:  0-300
 
 AmI3
-       AmI3  =  + 1.0000 Am+++ + 3.0000 I-
-        log_k           24.7301
-	-delta_H	-175.407	kJ/mol	# Calculated enthalpy of reaction	AmI3
+       AmI3 = Am+3 + 3 I-
+        log_k 24.7301
+	-delta_H -175.407 kJ/mol # Calculated enthalpy of reaction AmI3
 #	Enthalpy of formation:	-612 kJ/mol
-        -analytic -1.3886e+001 -3.6651e-002 7.2094e+003 1.0247e+001 1.2243e+002
+        -analytic -1.3886e+1 -3.6651e-2 7.2094e+3 1.0247e+1 1.2243e+2
 #       -Range:  0-200
 
 AmO2
-       AmO2 +4.0000 H+  =  + 1.0000 Am++++ + 2.0000 H2O
-        log_k           -9.4203
-	-delta_H	-45.4767	kJ/mol	# Calculated enthalpy of reaction	AmO2
+       AmO2 + 4 H+ = Am+4 + 2 H2O
+        log_k -9.4203
+	-delta_H -45.4767 kJ/mol # Calculated enthalpy of reaction AmO2
 #	Enthalpy of formation:	-932.2 kJ/mol
-        -analytic -7.4658e+001 -1.1661e-002 4.2059e+003 2.2070e+001 6.5650e+001
+        -analytic -7.4658e+1 -1.1661e-2 4.2059e+3 2.207e+1 6.565e+1
 #       -Range:  0-300
 
 AmOBr
-       AmOBr +2.0000 H+  =  + 1.0000 Am+++ + 1.0000 Br- + 1.0000 H2O
-        log_k           13.7637
-	-delta_H	-131.042	kJ/mol	# Calculated enthalpy of reaction	AmOBr
+       AmOBr + 2 H+ = Am+3 + Br- + H2O
+        log_k 13.7637
+	-delta_H -131.042 kJ/mol # Calculated enthalpy of reaction AmOBr
 #	Enthalpy of formation:	-893 kJ/mol
-        -analytic -4.4394e+001 -1.7071e-002 7.3438e+003 1.5605e+001 1.2472e+002
+        -analytic -4.4394e+1 -1.7071e-2 7.3438e+3 1.5605e+1 1.2472e+2
 #       -Range:  0-200
 
 AmOCl
-       AmOCl +2.0000 H+  =  + 1.0000 Am+++ + 1.0000 Cl- + 1.0000 H2O
-        log_k           11.3229
-	-delta_H	-119.818	kJ/mol	# Calculated enthalpy of reaction	AmOCl
+       AmOCl + 2 H+ = Am+3 + Cl- + H2O
+        log_k 11.3229
+	-delta_H -119.818 kJ/mol # Calculated enthalpy of reaction AmOCl
 #	Enthalpy of formation:	-949.8 kJ/mol
-        -analytic -1.2101e+002 -4.1027e-002 8.6801e+003 4.6651e+001 1.3548e+002
+        -analytic -1.2101e+2 -4.1027e-2 8.6801e+3 4.6651e+1 1.3548e+2
 #       -Range:  0-300
 
 AmOHCO3
-       AmOHCO3 +2.0000 H+  =  + 1.0000 Am+++ + 1.0000 H2O + 1.0000 HCO3-
-        log_k           3.1519
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	AmOHCO3
+       AmOHCO3 + 2 H+ = Am+3 + H2O + HCO3-
+        log_k 3.1519
+	-delta_H 0 # Not possible to calculate enthalpy of reaction AmOHCO3
 #	Enthalpy of formation:	0 kcal/mol
 
 AmPO4(am)
-        AmPO4 +1.0000 H+  =  + 1.0000 Am+++ + 1.0000 HPO4--
-        log_k           -12.4682
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	AmPO4(am)
+        AmPO4 + H+ = Am+3 + HPO4-2
+        log_k -12.4682
+	-delta_H 0 # Not possible to calculate enthalpy of reaction AmPO4(am)
 #	Enthalpy of formation:	0 kcal/mol
 
 Amesite-14A
-        Mg4Al4Si2O10(OH)8 +20.0000 H+  =  + 2.0000 SiO2 + 4.0000 Al+++ + 4.0000 Mg++ + 14.0000 H2O
-        log_k           75.4571
-	-delta_H	-797.098	kJ/mol	# Calculated enthalpy of reaction	Amesite-14A
+        Mg4Al4Si2O10(OH)8 + 20 H+ = 2 SiO2 + 4 Al+3 + 4 Mg+2 + 14 H2O
+        log_k 75.4571
+	-delta_H -797.098 kJ/mol # Calculated enthalpy of reaction Amesite-14A
 #	Enthalpy of formation:	-2145.67 kcal/mol
-        -analytic -5.4326e+002 -1.4144e-001 5.4150e+004 1.9361e+002 8.4512e+002
+        -analytic -5.4326e+2 -1.4144e-1 5.415e+4 1.9361e+2 8.4512e+2
 #       -Range:  0-300
 
 Analcime
-        Na.96Al.96Si2.04O6:H2O +3.8400 H+  =  + 0.9600 Al+++ + 0.9600 Na+ + 2.0400 SiO2 + 2.9200 H2O
-        log_k           6.1396
-	-delta_H	-75.844	kJ/mol	# Calculated enthalpy of reaction	Analcime
+        Na.96Al.96Si2.04O6:H2O + 3.84 H+ = 0.96 Al+3 + 0.96 Na+ + 2.04 SiO2 + 2.92 H2O
+        log_k 6.1396
+	-delta_H -75.844 kJ/mol # Calculated enthalpy of reaction Analcime
 #	Enthalpy of formation:	-3296.86 kJ/mol
-        -analytic -6.8694e+000 6.6052e-003 9.8260e+003 -4.8540e+000 -8.8780e+005
+        -analytic -6.8694e+0 6.6052e-3 9.826e+3 -4.854e+0 -8.878e+5
 #       -Range:  0-300
 
 Analcime-dehy
-        Na.96Al.96Si2.04O6 +3.8400 H+  =  + 0.9600 Al+++ + 0.9600 Na+ + 1.9200 H2O + 2.0400 SiO2
-        log_k           12.5023
-	-delta_H	-116.641	kJ/mol	# Calculated enthalpy of reaction	Analcime-dehy
+        Na.96Al.96Si2.04O6 + 3.84 H+ = 0.96 Al+3 + 0.96 Na+ + 1.92 H2O + 2.04 SiO2
+        log_k 12.5023
+	-delta_H -116.641 kJ/mol # Calculated enthalpy of reaction Analcime-dehy
 #	Enthalpy of formation:	-2970.23 kJ/mol
-        -analytic -7.1134e+000 5.6181e-003 1.2185e+004 -5.0295e+000 -9.3890e+005
+        -analytic -7.1134e+0 5.6181e-3 1.2185e+4 -5.0295e+0 -9.389e+5
 #       -Range:  0-300
 
 Anatase
-        TiO2 +2.0000 H2O  =  + 1.0000 Ti(OH)4
-        log_k           -8.5586
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Anatase
+        TiO2 + 2 H2O = Ti(OH)4
+        log_k -8.5586
+	-delta_H 0 # Not possible to calculate enthalpy of reaction Anatase
 #	Enthalpy of formation:	-939.942 kJ/mol
 
 Andalusite
-        Al2SiO5 +6.0000 H+  =  + 1.0000 SiO2 + 2.0000 Al+++ + 3.0000 H2O
-        log_k           15.9445
-	-delta_H	-235.233	kJ/mol	# Calculated enthalpy of reaction	Andalusite
+        Al2SiO5 + 6 H+ = SiO2 + 2 Al+3 + 3 H2O
+        log_k 15.9445
+	-delta_H -235.233 kJ/mol # Calculated enthalpy of reaction Andalusite
 #	Enthalpy of formation:	-615.866 kcal/mol
-        -analytic -7.1115e+001 -3.2234e-002 1.2308e+004 2.2357e+001 1.9208e+002
+        -analytic -7.1115e+1 -3.2234e-2 1.2308e+4 2.2357e+1 1.9208e+2
 #       -Range:  0-300
 
 Andradite
-        Ca3Fe2(SiO4)3 +12.0000 H+  =  + 2.0000 Fe+++ + 3.0000 Ca++ + 3.0000 SiO2 + 6.0000 H2O
-        log_k           33.3352
-	-delta_H	-301.173	kJ/mol	# Calculated enthalpy of reaction	Andradite
+        Ca3Fe2(SiO4)3 + 12 H+ = 2 Fe+3 + 3 Ca+2 + 3 SiO2 + 6 H2O
+        log_k 33.3352
+	-delta_H -301.173 kJ/mol # Calculated enthalpy of reaction Andradite
 #	Enthalpy of formation:	-1380.35 kcal/mol
-        -analytic 1.3884e+001 -2.3886e-002 1.5314e+004 -8.1606e+000 -4.2193e+005
+        -analytic 1.3884e+1 -2.3886e-2 1.5314e+4 -8.1606e+0 -4.2193e+5
 #       -Range:  0-300
 
 Anglesite
-        PbSO4  =  + 1.0000 Pb++ + 1.0000 SO4--
-        log_k           -7.8527
-	-delta_H	11.255	kJ/mol	# Calculated enthalpy of reaction	Anglesite
+        PbSO4 = Pb+2 + SO4-2
+        log_k -7.8527
+	-delta_H 11.255 kJ/mol # Calculated enthalpy of reaction Anglesite
 #	Enthalpy of formation:	-219.87 kcal/mol
-        -analytic -1.8583e+002 -7.3849e-002 2.8528e+003 7.6936e+001 4.4570e+001
+        -analytic -1.8583e+2 -7.3849e-2 2.8528e+3 7.6936e+1 4.457e+1
 #       -Range:  0-300
 
 Anhydrite
-        CaSO4  =  + 1.0000 Ca++ + 1.0000 SO4--
-        log_k           -4.3064
-	-delta_H	-18.577	kJ/mol	# Calculated enthalpy of reaction	Anhydrite
+        CaSO4 = Ca+2 + SO4-2
+        log_k -4.3064
+	-delta_H -18.577 kJ/mol # Calculated enthalpy of reaction Anhydrite
 #	Enthalpy of formation:	-342.76 kcal/mol
-        -analytic -2.0986e+002 -7.8823e-002 5.0969e+003 8.5642e+001 7.9594e+001
+        -analytic -2.0986e+2 -7.8823e-2 5.0969e+3 8.5642e+1 7.9594e+1
 #       -Range:  0-300
 
 Annite
-        KFe3AlSi3O10(OH)2 +10.0000 H+  =  + 1.0000 Al+++ + 1.0000 K+ + 3.0000 Fe++ + 3.0000 SiO2 + 6.0000 H2O
-        log_k           29.4693
-	-delta_H	-259.964	kJ/mol	# Calculated enthalpy of reaction	Annite
+        KFe3AlSi3O10(OH)2 + 10 H+ = Al+3 + K+ + 3 Fe+2 + 3 SiO2 + 6 H2O
+        log_k 29.4693
+	-delta_H -259.964 kJ/mol # Calculated enthalpy of reaction Annite
 #	Enthalpy of formation:	-1232.19 kcal/mol
-        -analytic -4.0186e+001 -1.4238e-002 1.8929e+004 7.9859e+000 -8.4343e+005
+        -analytic -4.0186e+1 -1.4238e-2 1.8929e+4 7.9859e+0 -8.4343e+5
 #       -Range:  0-300
 
 Anorthite
-        CaAl2(SiO4)2 +8.0000 H+  =  + 1.0000 Ca++ + 2.0000 Al+++ + 2.0000 SiO2 + 4.0000 H2O
-        log_k           26.5780
-	-delta_H	-303.039	kJ/mol	# Calculated enthalpy of reaction	Anorthite
+        CaAl2(SiO4)2 + 8 H+ = Ca+2 + 2 Al+3 + 2 SiO2 + 4 H2O
+        log_k 26.578
+	-delta_H -303.039 kJ/mol # Calculated enthalpy of reaction Anorthite
 #	Enthalpy of formation:	-1007.55 kcal/mol
-        -analytic 3.9717e-001 -1.8751e-002 1.4897e+004 -6.3078e+000 -2.3885e+005
+        -analytic 3.9717e-1 -1.8751e-2 1.4897e+4 -6.3078e+0 -2.3885e+5
 #       -Range:  0-300
 
 Antarcticite
-        CaCl2:6H2O  =  + 1.0000 Ca++ + 2.0000 Cl- + 6.0000 H2O
-        log_k           4.0933
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Antarcticite
+        CaCl2:6H2O = Ca+2 + 2 Cl- + 6 H2O
+        log_k 4.0933
+	-delta_H 0 # Not possible to calculate enthalpy of reaction Antarcticite
 #	Enthalpy of formation:	0 kcal/mol
 
 Anthophyllite
-        Mg7Si8O22(OH)2 +14.0000 H+  =  + 7.0000 Mg++ + 8.0000 H2O + 8.0000 SiO2
-        log_k           66.7965
-	-delta_H	-483.486	kJ/mol	# Calculated enthalpy of reaction	Anthophyllite
+        Mg7Si8O22(OH)2 + 14 H+ = 7 Mg+2 + 8 H2O + 8 SiO2
+        log_k 66.7965
+	-delta_H -483.486 kJ/mol # Calculated enthalpy of reaction Anthophyllite
 #	Enthalpy of formation:	-2888.75 kcal/mol
-        -analytic -1.2865e+002 1.9705e-002 5.4853e+004 1.9444e+001 -3.8080e+006
+        -analytic -1.2865e+2 1.9705e-2 5.4853e+4 1.9444e+1 -3.808e+6
 #       -Range:  0-300
 
 Antigorite
 #        Mg48Si24O85(OH)62 +96.0000 H+  =  + 34.0000 SiO2 + 48.0000 Mg++ + 79.0000 H2O
-        Mg48Si34O85(OH)62 +96.0000 H+  =  + 34.0000 SiO2 + 48.0000 Mg++ + 79.0000 H2O 
-        log_k           477.1943
-	-delta_H	-3364.43	kJ/mol	# Calculated enthalpy of reaction	Antigorite
+        Mg48Si34O85(OH)62 + 96 H+ = 34 SiO2 + 48 Mg+2 + 79 H2O
+        log_k 477.1943
+	-delta_H -3364.43 kJ/mol # Calculated enthalpy of reaction Antigorite
 #	Enthalpy of formation:	-17070.9 kcal/mol
-        -analytic -8.1630e+002 -6.7780e-002 2.5998e+005 2.2029e+002 -9.3275e+006
+        -analytic -8.163e+2 -6.778e-2 2.5998e+5 2.2029e+2 -9.3275e+6
 #       -Range:  0-300
 
 Antlerite
-        Cu3(SO4)(OH)4 +4.0000 H+  =  + 1.0000 SO4-- + 3.0000 Cu++ + 4.0000 H2O
-        log_k           8.7302
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Antlerite
+        Cu3(SO4)(OH)4 + 4 H+ = SO4-2 + 3 Cu+2 + 4 H2O
+        log_k 8.7302
+	-delta_H 0 # Not possible to calculate enthalpy of reaction Antlerite
 #	Enthalpy of formation:	0 kcal/mol
 
 Aphthitalite
-        NaK3(SO4)2  =  + 1.0000 Na+ + 2.0000 SO4-- + 3.0000 K+
-        log_k           -3.8878
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Aphthitalite
+        NaK3(SO4)2 = Na+ + 2 SO4-2 + 3 K+
+        log_k -3.8878
+	-delta_H 0 # Not possible to calculate enthalpy of reaction Aphthitalite
 #	Enthalpy of formation:	0 kcal/mol
 
 Aragonite
-        CaCO3 +1.0000 H+  =  + 1.0000 Ca++ + 1.0000 HCO3-
-        log_k           1.9931
-	-delta_H	-25.8027	kJ/mol	# Calculated enthalpy of reaction	Aragonite
+        CaCO3 + H+ = Ca+2 + HCO3-
+        log_k 1.9931
+	-delta_H -25.8027 kJ/mol # Calculated enthalpy of reaction Aragonite
 #	Enthalpy of formation:	-288.531 kcal/mol
-        -analytic -1.4934e+002 -4.8043e-002 4.9089e+003 6.0284e+001 7.6644e+001
+        -analytic -1.4934e+2 -4.8043e-2 4.9089e+3 6.0284e+1 7.6644e+1
 #       -Range:  0-300
 
 Arcanite
-        K2SO4  =  + 1.0000 SO4-- + 2.0000 K+
-        log_k           -1.8008
-	-delta_H	23.836	kJ/mol	# Calculated enthalpy of reaction	Arcanite
+        K2SO4 = SO4-2 + 2 K+
+        log_k -1.8008
+	-delta_H 23.836 kJ/mol # Calculated enthalpy of reaction Arcanite
 #	Enthalpy of formation:	-1437.78 kJ/mol
-        -analytic -1.6428e+002 -6.7762e-002 1.9879e+003 7.1116e+001 3.1067e+001
+        -analytic -1.6428e+2 -6.7762e-2 1.9879e+3 7.1116e+1 3.1067e+1
 #       -Range:  0-300
 
 Arsenolite
-        As2O3 +3.0000 H2O  =  + 2.0000 H+ + 2.0000 H2AsO3-
-        log_k           -19.8365
-	-delta_H	84.5449	kJ/mol	# Calculated enthalpy of reaction	Arsenolite
+        As2O3 + 3 H2O = 2 H+ + 2 H2AsO3-
+        log_k -19.8365
+	-delta_H 84.5449 kJ/mol # Calculated enthalpy of reaction Arsenolite
 #	Enthalpy of formation:	-656.619 kJ/mol
-        -analytic 5.1917e+000 -1.9397e-002 -6.0894e+003 4.7458e-001 -1.0341e+002
+        -analytic 5.1917e+0 -1.9397e-2 -6.0894e+3 4.7458e-1 -1.0341e+2
 #       -Range:  0-200
 
 Arsenopyrite
-        FeAsS +1.5000 H2O +0.5000 H+  =  + 0.5000 AsH3 + 0.5000 H2AsO3- + 1.0000 Fe++ + 1.0000 HS-
-        log_k           -14.4453
-	-delta_H	28.0187	kJ/mol	# Calculated enthalpy of reaction	Arsenopyrite
+        FeAsS + 1.5 H2O + 0.5 H+ = 0.5 AsH3 + 0.5 H2AsO3- + Fe+2 + HS-
+        log_k -14.4453
+	-delta_H 28.0187 kJ/mol # Calculated enthalpy of reaction Arsenopyrite
 #	Enthalpy of formation:	-42.079 kJ/mol
 
 Artinite
-        Mg2CO3(OH)2:3H2O +3.0000 H+  =  + 1.0000 HCO3- + 2.0000 Mg++ + 5.0000 H2O
-        log_k           19.6560
-	-delta_H	-130.432	kJ/mol	# Calculated enthalpy of reaction	Artinite
+        Mg2CO3(OH)2:3H2O + 3 H+ = HCO3- + 2 Mg+2 + 5 H2O
+        log_k 19.656
+	-delta_H -130.432 kJ/mol # Calculated enthalpy of reaction Artinite
 #	Enthalpy of formation:	-698.043 kcal/mol
-        -analytic -2.8614e+002 -6.7344e-002 1.5230e+004 1.1104e+002 2.3773e+002
+        -analytic -2.8614e+2 -6.7344e-2 1.523e+4 1.1104e+2 2.3773e+2
 #       -Range:  0-300
 
 As
-       As +1.5000 H2O +0.7500 O2  =  + 1.0000 H+ + 1.0000 H2AsO3-
-        log_k           42.7079
-	-delta_H	-276.937	kJ/mol	# Calculated enthalpy of reaction	As
+       As + 1.5 H2O + 0.75 O2 = H+ + H2AsO3-
+        log_k 42.7079
+	-delta_H -276.937 kJ/mol # Calculated enthalpy of reaction As
 #	Enthalpy of formation:	0 kJ/mol
-        -analytic -3.4700e+001 -3.1772e-002 1.3788e+004 1.6411e+001 2.1517e+002
+        -analytic -3.47e+1 -3.1772e-2 1.3788e+4 1.6411e+1 2.1517e+2
 #       -Range:  0-300
 
 As2O5
-       As2O5 +3.0000 H2O  =  + 2.0000 H+ + 2.0000 H2AsO4-
-        log_k           2.1601
-	-delta_H	-36.7345	kJ/mol	# Calculated enthalpy of reaction	As2O5
+       As2O5 + 3 H2O = 2 H+ + 2 H2AsO4-
+        log_k 2.1601
+	-delta_H -36.7345 kJ/mol # Calculated enthalpy of reaction As2O5
 #	Enthalpy of formation:	-924.87 kJ/mol
-        -analytic -1.4215e+002 -6.3459e-002 4.1222e+003 6.0369e+001 6.4365e+001
+        -analytic -1.4215e+2 -6.3459e-2 4.1222e+3 6.0369e+1 6.4365e+1
 #       -Range:  0-300
 
 As4O6(cubi)
-       As4O6 +6.0000 H2O  =  + 4.0000 H+ + 4.0000 H2AsO3-
-        log_k           -39.7636
-	-delta_H	169.792	kJ/mol	# Calculated enthalpy of reaction	As4O6(cubi)
+       As4O6 + 6 H2O = 4 H+ + 4 H2AsO3-
+        log_k -39.7636
+	-delta_H 169.792 kJ/mol # Calculated enthalpy of reaction As4O6(cubi)
 #	Enthalpy of formation:	-1313.94 kJ/mol
-        -analytic -2.6300e+002 -1.1822e-001 -4.9004e+003 1.1108e+002 -7.6389e+001
+        -analytic -2.63e+2 -1.1822e-1 -4.9004e+3 1.1108e+2 -7.6389e+1
 #       -Range:  0-300
 
 As4O6(mono)
-       As4O6 +6.0000 H2O  =  + 4.0000 H+ + 4.0000 H2AsO3-
-        log_k           -40.0375
-	-delta_H	165.452	kJ/mol	# Calculated enthalpy of reaction	As4O6(mono)
+       As4O6 + 6 H2O = 4 H+ + 4 H2AsO3-
+        log_k -40.0375
+	-delta_H 165.452 kJ/mol # Calculated enthalpy of reaction As4O6(mono)
 #	Enthalpy of formation:	-1309.6 kJ/mol
-        -analytic 9.2518e+000 -3.8823e-002 -1.1985e+004 9.9966e-001 -2.0352e+002
+        -analytic 9.2518e+0 -3.8823e-2 -1.1985e+4 9.9966e-1 -2.0352e+2
 #       -Range:  0-200
 
 Atacamite
-        Cu4Cl2(OH)6 +6.0000 H+  =  + 2.0000 Cl- + 4.0000 Cu++ + 6.0000 H2O
-        log_k           14.2836
-	-delta_H	-132.001	kJ/mol	# Calculated enthalpy of reaction	Atacamite
+        Cu4Cl2(OH)6 + 6 H+ = 2 Cl- + 4 Cu+2 + 6 H2O
+        log_k 14.2836
+	-delta_H -132.001 kJ/mol # Calculated enthalpy of reaction Atacamite
 #	Enthalpy of formation:	-1654.43 kJ/mol
-        -analytic -2.6623e+002 -4.8121e-002 1.5315e+004 9.8395e+001 2.6016e+002
+        -analytic -2.6623e+2 -4.8121e-2 1.5315e+4 9.8395e+1 2.6016e+2
 #       -Range:  0-200
 
 Au
-       Au +1.0000 H+ +0.2500 O2  =  + 0.5000 H2O + 1.0000 Au+
-        log_k           -7.0864
-	-delta_H	59.189	kJ/mol	# Calculated enthalpy of reaction	Au
+       Au + H+ + 0.25 O2 = 0.5 H2O + Au+
+        log_k -7.0864
+	-delta_H 59.189 kJ/mol # Calculated enthalpy of reaction Au
 #	Enthalpy of formation:	0 kcal/mol
-        -analytic -7.6610e-001 -2.8520e-003 -3.0861e+003 1.9705e+000 -4.8156e+001
+        -analytic -7.661e-1 -2.852e-3 -3.0861e+3 1.9705e+0 -4.8156e+1
 #       -Range:  0-300
 
 Autunite-H
-        H2(UO2)2(PO4)2  =  + 2.0000 HPO4-- + 2.0000 UO2++
-        log_k           -25.3372
-	-delta_H	-31.8599	kJ/mol	# Calculated enthalpy of reaction	Autunite-H
+        H2(UO2)2(PO4)2 = 2 HPO4-2 + 2 UO2+2
+        log_k -25.3372
+	-delta_H -31.8599 kJ/mol # Calculated enthalpy of reaction Autunite-H
 #	Enthalpy of formation:	-4590.3 kJ/mol
-        -analytic -3.2179e+001 -3.8038e-002 -6.8629e+002 8.2724e+000 -1.1644e+001
+        -analytic -3.2179e+1 -3.8038e-2 -6.8629e+2 8.2724e+0 -1.1644e+1
 #       -Range:  0-200
 
 Azurite
-        Cu3(CO3)2(OH)2 +4.0000 H+  =  + 2.0000 H2O + 2.0000 HCO3- + 3.0000 Cu++
-        log_k           9.1607
-	-delta_H	-122.298	kJ/mol	# Calculated enthalpy of reaction	Azurite
+        Cu3(CO3)2(OH)2 + 4 H+ = 2 H2O + 2 HCO3- + 3 Cu+2
+        log_k 9.1607
+	-delta_H -122.298 kJ/mol # Calculated enthalpy of reaction Azurite
 #	Enthalpy of formation:	-390.1 kcal/mol
-        -analytic -4.4042e+002 -1.1934e-001 1.8053e+004 1.7158e+002 2.8182e+002
+        -analytic -4.4042e+2 -1.1934e-1 1.8053e+4 1.7158e+2 2.8182e+2
 #       -Range:  0-300
 
 B
-       B +1.5000 H2O +0.7500 O2  =  + 1.0000 B(OH)3
-        log_k           109.5654
-	-delta_H	-636.677	kJ/mol	# Calculated enthalpy of reaction	B
+       B + 1.5 H2O + 0.75 O2 = B(OH)3
+        log_k 109.5654
+	-delta_H -636.677 kJ/mol # Calculated enthalpy of reaction B
 #	Enthalpy of formation:	0 kJ/mol
-        -analytic 8.0471e+001 1.2577e-003 2.9653e+004 -2.8593e+001 4.6268e+002
+        -analytic 8.0471e+1 1.2577e-3 2.9653e+4 -2.8593e+1 4.6268e+2
 #       -Range:  0-300
 
 B2O3
-       B2O3 +3.0000 H2O  =  + 2.0000 B(OH)3
-        log_k           5.5464
-	-delta_H	-18.0548	kJ/mol	# Calculated enthalpy of reaction	B2O3
+       B2O3 + 3 H2O = 2 B(OH)3
+        log_k 5.5464
+	-delta_H -18.0548 kJ/mol # Calculated enthalpy of reaction B2O3
 #	Enthalpy of formation:	-1273.5 kJ/mol
-        -analytic 9.0905e+001 5.5365e-003 -2.6629e+003 -3.1553e+001 -4.1578e+001
+        -analytic 9.0905e+1 5.5365e-3 -2.6629e+3 -3.1553e+1 -4.1578e+1
 #       -Range:  0-300
 
 Ba
-       Ba +2.0000 H+ +0.5000 O2  =  + 1.0000 Ba++ + 1.0000 H2O
-        log_k           141.2465
-	-delta_H	-817.416	kJ/mol	# Calculated enthalpy of reaction	Ba
+       Ba + 2 H+ + 0.5 O2 = Ba+2 + H2O
+        log_k 141.2465
+	-delta_H -817.416 kJ/mol # Calculated enthalpy of reaction Ba
 #	Enthalpy of formation:	0 kJ/mol
-        -analytic -2.5033e+001 -1.3917e-002 4.2849e+004 1.0786e+001 6.6863e+002
+        -analytic -2.5033e+1 -1.3917e-2 4.2849e+4 1.0786e+1 6.6863e+2
 #       -Range:  0-300
 
 Ba(OH)2:8H2O
-       Ba(OH)2:8H2O +2.0000 H+  =  + 1.0000 Ba++ + 10.0000 H2O
-        log_k           24.4911
-	-delta_H	-55.4363	kJ/mol	# Calculated enthalpy of reaction	Ba(OH)2:8H2O
+       Ba(OH)2:8H2O + 2 H+ = Ba+2 + 10 H2O
+        log_k 24.4911
+	-delta_H -55.4363 kJ/mol # Calculated enthalpy of reaction Ba(OH)2:8H2O
 #	Enthalpy of formation:	-3340.59 kJ/mol
-        -analytic -2.3888e+002 -1.5791e-003 1.4097e+004 8.7518e+001 2.3947e+002
+        -analytic -2.3888e+2 -1.5791e-3 1.4097e+4 8.7518e+1 2.3947e+2
 #       -Range:  0-200
 
 Ba2Si3O8
-       Ba2Si3O8 +4.0000 H+  =  + 2.0000 Ba++ + 2.0000 H2O + 3.0000 SiO2
-        log_k           23.3284
-	-delta_H	-95.3325	kJ/mol	# Calculated enthalpy of reaction	Ba2Si3O8
+       Ba2Si3O8 + 4 H+ = 2 Ba+2 + 2 H2O + 3 SiO2
+        log_k 23.3284
+	-delta_H -95.3325 kJ/mol # Calculated enthalpy of reaction Ba2Si3O8
 #	Enthalpy of formation:	-4184.73 kJ/mol
-        -analytic -8.7226e+001 9.3125e-003 2.3147e+004 2.2012e+001 -2.1714e+006
+        -analytic -8.7226e+1 9.3125e-3 2.3147e+4 2.2012e+1 -2.1714e+6
 #       -Range:  0-300
 
 Ba2SiO4
-       Ba2SiO4 +4.0000 H+  =  + 1.0000 SiO2 + 2.0000 Ba++ + 2.0000 H2O
-        log_k           44.5930
-	-delta_H	-237.206	kJ/mol	# Calculated enthalpy of reaction	Ba2SiO4
+       Ba2SiO4 + 4 H+ = SiO2 + 2 Ba+2 + 2 H2O
+        log_k 44.593
+	-delta_H -237.206 kJ/mol # Calculated enthalpy of reaction Ba2SiO4
 #	Enthalpy of formation:	-2287.46 kJ/mol
-        -analytic -7.0350e+000 -5.1744e-003 1.4786e+004 3.1091e+000 -3.6972e+005
+        -analytic -7.035e+0 -5.1744e-3 1.4786e+4 3.1091e+0 -3.6972e+5
 #       -Range:  0-300
 
 Ba2U2O7
-       Ba2U2O7 +6.0000 H+  =  + 2.0000 Ba++ + 2.0000 UO2+ + 3.0000 H2O
-        log_k           36.4635
-	-delta_H	-243.057	kJ/mol	# Calculated enthalpy of reaction	Ba2U2O7
+       Ba2U2O7 + 6 H+ = 2 Ba+2 + 2 UO2+ + 3 H2O
+        log_k 36.4635
+	-delta_H -243.057 kJ/mol # Calculated enthalpy of reaction Ba2U2O7
 #	Enthalpy of formation:	-3740 kJ/mol
-        -analytic -9.2562e+001 5.3866e-003 1.6852e+004 2.8647e+001 2.8621e+002
+        -analytic -9.2562e+1 5.3866e-3 1.6852e+4 2.8647e+1 2.8621e+2
 #       -Range:  0-200
 
 Ba3UO6
-       Ba3UO6 +8.0000 H+  =  + 1.0000 UO2++ + 3.0000 Ba++ + 4.0000 H2O
-        log_k           94.3709
-	-delta_H	-564.885	kJ/mol	# Calculated enthalpy of reaction	Ba3UO6
+       Ba3UO6 + 8 H+ = UO2+2 + 3 Ba+2 + 4 H2O
+        log_k 94.3709
+	-delta_H -564.885 kJ/mol # Calculated enthalpy of reaction Ba3UO6
 #	Enthalpy of formation:	-3210.4 kJ/mol
-        -analytic -1.3001e+002 -1.7395e-002 3.3977e+004 4.6715e+001 5.7703e+002
+        -analytic -1.3001e+2 -1.7395e-2 3.3977e+4 4.6715e+1 5.7703e+2
 #       -Range:  0-200
 
 BaBr2
-       BaBr2  =  + 1.0000 Ba++ + 2.0000 Br-
-        log_k           5.6226
-	-delta_H	-23.3887	kJ/mol	# Calculated enthalpy of reaction	BaBr2
+       BaBr2 = Ba+2 + 2 Br-
+        log_k 5.6226
+	-delta_H -23.3887 kJ/mol # Calculated enthalpy of reaction BaBr2
 #	Enthalpy of formation:	-757.262 kJ/mol
-        -analytic -1.7689e+002 -7.1918e-002 4.7187e+003 7.6010e+001 7.3683e+001
+        -analytic -1.7689e+2 -7.1918e-2 4.7187e+3 7.601e+1 7.3683e+1
 #       -Range:  0-300
 
 BaBr2:2H2O
-       BaBr2:2H2O  =  + 1.0000 Ba++ + 2.0000 Br- + 2.0000 H2O
-        log_k           2.2523
-	-delta_H	13.7736	kJ/mol	# Calculated enthalpy of reaction	BaBr2:2H2O
+       BaBr2:2H2O = Ba+2 + 2 Br- + 2 H2O
+        log_k 2.2523
+	-delta_H 13.7736 kJ/mol # Calculated enthalpy of reaction BaBr2:2H2O
 #	Enthalpy of formation:	-1366.1 kJ/mol
-        -analytic -1.5506e+001 -1.6281e-002 -8.5727e+002 1.0296e+001 -1.4552e+001
+        -analytic -1.5506e+1 -1.6281e-2 -8.5727e+2 1.0296e+1 -1.4552e+1
 #       -Range:  0-200
 
 BaCl2
-       BaCl2  =  + 1.0000 Ba++ + 2.0000 Cl-
-        log_k           2.2707
-	-delta_H	-13.1563	kJ/mol	# Calculated enthalpy of reaction	BaCl2
+       BaCl2 = Ba+2 + 2 Cl-
+        log_k 2.2707
+	-delta_H -13.1563 kJ/mol # Calculated enthalpy of reaction BaCl2
 #	Enthalpy of formation:	-858.647 kJ/mol
-        -analytic -2.0393e+002 -7.8925e-002 4.8846e+003 8.6204e+001 7.6280e+001
+        -analytic -2.0393e+2 -7.8925e-2 4.8846e+3 8.6204e+1 7.628e+1
 #       -Range:  0-300
 
 BaCl2:2H2O
-       BaCl2:2H2O  =  + 1.0000 Ba++ + 2.0000 Cl- + 2.0000 H2O
-        log_k           0.2459
-	-delta_H	16.558	kJ/mol	# Calculated enthalpy of reaction	BaCl2:2H2O
+       BaCl2:2H2O = Ba+2 + 2 Cl- + 2 H2O
+        log_k 0.2459
+	-delta_H 16.558 kJ/mol # Calculated enthalpy of reaction BaCl2:2H2O
 #	Enthalpy of formation:	-1460.04 kJ/mol
-        -analytic -2.0350e+002 -7.3577e-002 3.7914e+003 8.6051e+001 5.9221e+001
+        -analytic -2.035e+2 -7.3577e-2 3.7914e+3 8.6051e+1 5.9221e+1
 #       -Range:  0-300
 
 BaCl2:H2O
-       BaCl2:H2O  =  + 1.0000 Ba++ + 1.0000 H2O + 2.0000 Cl-
-        log_k           0.8606
-	-delta_H	2.89433	kJ/mol	# Calculated enthalpy of reaction	BaCl2:H2O
+       BaCl2:H2O = Ba+2 + H2O + 2 Cl-
+        log_k 0.8606
+	-delta_H 2.89433 kJ/mol # Calculated enthalpy of reaction BaCl2:H2O
 #	Enthalpy of formation:	-1160.54 kJ/mol
-        -analytic -1.9572e+002 -7.3938e-002 4.0553e+003 8.2842e+001 6.3336e+001
+        -analytic -1.9572e+2 -7.3938e-2 4.0553e+3 8.2842e+1 6.3336e+1
 #       -Range:  0-300
 
 BaCrO4
-       BaCrO4  =  + 1.0000 Ba++ + 1.0000 CrO4--
-        log_k           -9.9322
-	-delta_H	25.9115	kJ/mol	# Calculated enthalpy of reaction	BaCrO4
+       BaCrO4 = Ba+2 + CrO4-2
+        log_k -9.9322
+	-delta_H 25.9115 kJ/mol # Calculated enthalpy of reaction BaCrO4
 #	Enthalpy of formation:	-345.293 kcal/mol
-        -analytic 2.3142e+001 -1.6617e-002 -3.6883e+003 -6.3687e+000 -6.2640e+001
+        -analytic 2.3142e+1 -1.6617e-2 -3.6883e+3 -6.3687e+0 -6.264e+1
 #       -Range:  0-200
 
 BaHPO4
-       BaHPO4  =  + 1.0000 Ba++ + 1.0000 HPO4--
-        log_k           -7.4000
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	BaHPO4
+       BaHPO4 = Ba+2 + HPO4-2
+        log_k -7.4
+	-delta_H 0 # Not possible to calculate enthalpy of reaction BaHPO4
 #	Enthalpy of formation:	0 kcal/mol
 
 BaI2
-       BaI2  =  + 1.0000 Ba++ + 2.0000 I-
-        log_k           11.0759
-	-delta_H	-46.0408	kJ/mol	# Calculated enthalpy of reaction	BaI2
+       BaI2 = Ba+2 + 2 I-
+        log_k 11.0759
+	-delta_H -46.0408 kJ/mol # Calculated enthalpy of reaction BaI2
 #	Enthalpy of formation:	-605.408 kJ/mol
-        -analytic -1.7511e+002 -7.2206e-002 5.8696e+003 7.5974e+001 9.1641e+001
+        -analytic -1.7511e+2 -7.2206e-2 5.8696e+3 7.5974e+1 9.1641e+1
 #       -Range:  0-300
 
 BaMnO4
-       BaMnO4  =  + 1.0000 Ba++ + 1.0000 MnO4--
-        log_k           -10.0900
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	BaMnO4
+       BaMnO4 = Ba+2 + MnO4-2
+        log_k -10.09
+	-delta_H 0 # Not possible to calculate enthalpy of reaction BaMnO4
 #	Enthalpy of formation:	0 kcal/mol
 
 BaO
-       BaO +2.0000 H+  =  + 1.0000 Ba++ + 1.0000 H2O
-        log_k           47.8036
-	-delta_H	-270.184	kJ/mol	# Calculated enthalpy of reaction	BaO
+       BaO + 2 H+ = Ba+2 + H2O
+        log_k 47.8036
+	-delta_H -270.184 kJ/mol # Calculated enthalpy of reaction BaO
 #	Enthalpy of formation:	-553.298 kJ/mol
-        -analytic -7.3273e+001 -1.7149e-002 1.6811e+004 2.8560e+001 -7.7510e+004
+        -analytic -7.3273e+1 -1.7149e-2 1.6811e+4 2.856e+1 -7.751e+4
 #       -Range:  0-300
 
 BaS
-       BaS +1.0000 H+  =  + 1.0000 Ba++ + 1.0000 HS-
-        log_k           16.2606
-	-delta_H	-92.9004	kJ/mol	# Calculated enthalpy of reaction	BaS
+       BaS + H+ = Ba+2 + HS-
+        log_k 16.2606
+	-delta_H -92.9004 kJ/mol # Calculated enthalpy of reaction BaS
 #	Enthalpy of formation:	-460.852 kJ/mol
-        -analytic -1.1819e+002 -4.3420e-002 7.4296e+003 4.9489e+001 1.1597e+002
+        -analytic -1.1819e+2 -4.342e-2 7.4296e+3 4.9489e+1 1.1597e+2
 #       -Range:  0-300
 
 BaSeO3
-       BaSeO3  =  + 1.0000 Ba++ + 1.0000 SeO3--
-        log_k           -6.5615
-	-delta_H	-5.5658	kJ/mol	# Calculated enthalpy of reaction	BaSeO3
+       BaSeO3 = Ba+2 + SeO3-2
+        log_k -6.5615
+	-delta_H -5.5658 kJ/mol # Calculated enthalpy of reaction BaSeO3
 #	Enthalpy of formation:	-1041.27 kJ/mol
-        -analytic 2.9742e+001 -1.7073e-002 -2.4532e+003 -9.2936e+000 -4.1669e+001
+        -analytic 2.9742e+1 -1.7073e-2 -2.4532e+3 -9.2936e+0 -4.1669e+1
 #       -Range:  0-200
 
 BaSeO4
-       BaSeO4  =  + 1.0000 Ba++ + 1.0000 SeO4--
-        log_k           -7.4468
-	-delta_H	8.9782	kJ/mol	# Calculated enthalpy of reaction	BaSeO4
+       BaSeO4 = Ba+2 + SeO4-2
+        log_k -7.4468
+	-delta_H 8.9782 kJ/mol # Calculated enthalpy of reaction BaSeO4
 #	Enthalpy of formation:	-1145.77 kJ/mol
-        -analytic 2.4274e+001 -1.6289e-002 -2.8520e+003 -6.9949e+000 -4.8439e+001
+        -analytic 2.4274e+1 -1.6289e-2 -2.852e+3 -6.9949e+0 -4.8439e+1
 #       -Range:  0-200
 
 BaSiF6
-       BaSiF6 +2.0000 H2O  =  + 1.0000 Ba++ + 1.0000 SiO2 + 4.0000 H+ + 6.0000 F-
-        log_k           -32.1771
-	-delta_H	95.2555	kJ/mol	# Calculated enthalpy of reaction	BaSiF6
+       BaSiF6 + 2 H2O = Ba+2 + SiO2 + 4 H+ + 6 F-
+        log_k -32.1771
+	-delta_H 95.2555 kJ/mol # Calculated enthalpy of reaction BaSiF6
 #	Enthalpy of formation:	-2951.01 kJ/mol
-        -analytic -6.4766e+000 -3.8410e-002 0.0000e+000 0.0000e+000 -1.2701e+006
+        -analytic -6.4766e+0 -3.841e-2 0e+0 0e+0 -1.2701e+6
 #       -Range:  0-200
 
 BaU2O7
-       BaU2O7 +6.0000 H+  =  + 1.0000 Ba++ + 2.0000 UO2++ + 3.0000 H2O
-        log_k           21.9576
-	-delta_H	-195.959	kJ/mol	# Calculated enthalpy of reaction	BaU2O7
+       BaU2O7 + 6 H+ = Ba+2 + 2 UO2+2 + 3 H2O
+        log_k 21.9576
+	-delta_H -195.959 kJ/mol # Calculated enthalpy of reaction BaU2O7
 #	Enthalpy of formation:	-3237.2 kJ/mol
-        -analytic -1.2254e+002 -1.0941e-002 1.4452e+004 4.0125e+001 2.4546e+002
+        -analytic -1.2254e+2 -1.0941e-2 1.4452e+4 4.0125e+1 2.4546e+2
 #       -Range:  0-200
 
 BaUO4
-       BaUO4 +4.0000 H+  =  + 1.0000 Ba++ + 1.0000 UO2++ + 2.0000 H2O
-        log_k           18.2007
-	-delta_H	-134.521	kJ/mol	# Calculated enthalpy of reaction	BaUO4
+       BaUO4 + 4 H+ = Ba+2 + UO2+2 + 2 H2O
+        log_k 18.2007
+	-delta_H -134.521 kJ/mol # Calculated enthalpy of reaction BaUO4
 #	Enthalpy of formation:	-1993.8 kJ/mol
-        -analytic -6.7113e+001 -1.6340e-002 8.7592e+003 2.4571e+001 1.3670e+002
+        -analytic -6.7113e+1 -1.634e-2 8.7592e+3 2.4571e+1 1.367e+2
 #       -Range:  0-300
 
 BaZrO3
-       BaZrO3 +4.0000 H+  =  + 1.0000 Ba++ + 1.0000 H2O + 1.0000 Zr(OH)2++
-        log_k           -94.4716
-	-delta_H	505.159	kJ/mol	# Calculated enthalpy of reaction	BaZrO3
+       BaZrO3 + 4 H+ = Ba+2 + H2O + Zr(OH)2+2
+        log_k -94.4716
+	-delta_H 505.159 kJ/mol # Calculated enthalpy of reaction BaZrO3
 #	Enthalpy of formation:	-578.27 kcal/mol
-        -analytic -5.3606e+001 -1.0096e-002 -2.4894e+004 1.8446e+001 -4.2271e+002
+        -analytic -5.3606e+1 -1.0096e-2 -2.4894e+4 1.8446e+1 -4.2271e+2
 #       -Range:  0-200
 
 Baddeleyite
-        ZrO2 +2.0000 H+  =  + 1.0000 Zr(OH)2++
-        log_k           -7.9405
-	-delta_H	9.72007	kJ/mol	# Calculated enthalpy of reaction	Baddeleyite
+        ZrO2 + 2 H+ = Zr(OH)2+2
+        log_k -7.9405
+	-delta_H 9.72007 kJ/mol # Calculated enthalpy of reaction Baddeleyite
 #	Enthalpy of formation:	-1100.56 kJ/mol
-        -analytic -2.5188e-001 -4.6374e-003 -1.0635e+003 -1.1055e+000 -1.6595e+001
+        -analytic -2.5188e-1 -4.6374e-3 -1.0635e+3 -1.1055e+0 -1.6595e+1
 #       -Range:  0-300
 
 Barite
-        BaSO4  =  + 1.0000 Ba++ + 1.0000 SO4--
-        log_k           -9.9711
-	-delta_H	25.9408	kJ/mol	# Calculated enthalpy of reaction	Barite
+        BaSO4 = Ba+2 + SO4-2
+        log_k -9.9711
+	-delta_H 25.9408 kJ/mol # Calculated enthalpy of reaction Barite
 #	Enthalpy of formation:	-352.1 kcal/mol
-        -analytic -1.8747e+002 -7.5521e-002 2.0790e+003 7.7998e+001 3.2497e+001
+        -analytic -1.8747e+2 -7.5521e-2 2.079e+3 7.7998e+1 3.2497e+1
 #       -Range:  0-300
 
 Barytocalcite
-        BaCa(CO3)2 +2.0000 H+  =  + 1.0000 Ba++ + 1.0000 Ca++ + 2.0000 HCO3-
-        log_k           2.7420
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Barytocalcite
+        BaCa(CO3)2 + 2 H+ = Ba+2 + Ca+2 + 2 HCO3-
+        log_k 2.742
+	-delta_H 0 # Not possible to calculate enthalpy of reaction Barytocalcite
 #	Enthalpy of formation:	0 kcal/mol
 
 Bassanite
-        CaSO4:0.5H2O  =  + 0.5000 H2O + 1.0000 Ca++ + 1.0000 SO4--
-        log_k           -3.6615
-	-delta_H	-18.711	kJ/mol	# Calculated enthalpy of reaction	Bassanite
+        CaSO4:0.5H2O = 0.5 H2O + Ca+2 + SO4-2
+        log_k -3.6615
+	-delta_H -18.711 kJ/mol # Calculated enthalpy of reaction Bassanite
 #	Enthalpy of formation:	-1576.89 kJ/mol
-        -analytic -2.2010e+002 -8.0230e-002 5.5092e+003 8.9651e+001 8.6031e+001
+        -analytic -2.201e+2 -8.023e-2 5.5092e+3 8.9651e+1 8.6031e+1
 #       -Range:  0-300
 
 Bassetite
-        Fe(UO2)2(PO4)2 +2.0000 H+  =  + 1.0000 Fe++ + 2.0000 HPO4-- + 2.0000 UO2++
-        log_k           -17.7240
-	-delta_H	-114.841	kJ/mol	# Calculated enthalpy of reaction	Bassetite
+        Fe(UO2)2(PO4)2 + 2 H+ = Fe+2 + 2 HPO4-2 + 2 UO2+2
+        log_k -17.724
+	-delta_H -114.841 kJ/mol # Calculated enthalpy of reaction Bassetite
 #	Enthalpy of formation:	-1099.33 kcal/mol
-        -analytic -5.7788e+001 -4.5400e-002 4.0119e+003 1.6216e+001 6.8147e+001
+        -analytic -5.7788e+1 -4.54e-2 4.0119e+3 1.6216e+1 6.8147e+1
 #       -Range:  0-200
 
 Be
-       Be +2.0000 H+ +0.5000 O2  =  + 1.0000 Be++ + 1.0000 H2O
-        log_k           104.2077
-	-delta_H	-662.608	kJ/mol	# Calculated enthalpy of reaction	Be
+       Be + 2 H+ + 0.5 O2 = Be+2 + H2O
+        log_k 104.2077
+	-delta_H -662.608 kJ/mol # Calculated enthalpy of reaction Be
 #	Enthalpy of formation:	0 kJ/mol
-        -analytic -9.3960e+001 -2.4749e-002 3.6714e+004 3.3295e+001 5.7291e+002
+        -analytic -9.396e+1 -2.4749e-2 3.6714e+4 3.3295e+1 5.7291e+2
 #       -Range:  0-300
 
 Be13U
-       Be13U +30.0000 H+ +7.5000 O2  =  + 1.0000 U++++ + 13.0000 Be++ + 15.0000 H2O
-        log_k           1504.5350
-	-delta_H	-9601.04	kJ/mol	# Calculated enthalpy of reaction	Be13U
+       Be13U + 30 H+ + 7.5 O2 = U+4 + 13 Be+2 + 15 H2O
+        log_k 1504.535
+	-delta_H -9601.04 kJ/mol # Calculated enthalpy of reaction Be13U
 #	Enthalpy of formation:	-163.6 kJ/mol
-        -analytic -1.2388e+003 -3.2848e-001 5.2816e+005 4.3222e+002 8.2419e+003
+        -analytic -1.2388e+3 -3.2848e-1 5.2816e+5 4.3222e+2 8.2419e+3
 #       -Range:  0-300
 
 Beidellite-Ca
-        Ca.165Al2.33Si3.67O10(OH)2 +7.3200 H+  =  + 0.1650 Ca++ + 2.3300 Al+++ + 3.6700 SiO2 + 4.6600 H2O
-        log_k           5.5914
-	-delta_H	-162.403	kJ/mol	# Calculated enthalpy of reaction	Beidellite-Ca
+        Ca.165Al2.33Si3.67O10(OH)2 + 7.32 H+ = 0.165 Ca+2 + 2.33 Al+3 + 3.67 SiO2 + 4.66 H2O
+        log_k 5.5914
+	-delta_H -162.403 kJ/mol # Calculated enthalpy of reaction Beidellite-Ca
 #	Enthalpy of formation:	-1370.66 kcal/mol
-        -analytic 2.3887e+001 4.4178e-003 1.5296e+004 -2.2343e+001 -1.4025e+006
+        -analytic 2.3887e+1 4.4178e-3 1.5296e+4 -2.2343e+1 -1.4025e+6
 #       -Range:  0-300
 
 Beidellite-Cs
-        Cs.33Si3.67Al2.33O10(OH)2 +7.3200 H+  =  + 0.3300 Cs+ + 2.3300 Al+++ + 3.6700 SiO2 + 4.6600 H2O
-        log_k           5.1541
-	-delta_H	-149.851	kJ/mol	# Calculated enthalpy of reaction	Beidellite-Cs
+        Cs.33Si3.67Al2.33O10(OH)2 + 7.32 H+ = 0.33 Cs+ + 2.33 Al+3 + 3.67 SiO2 + 4.66 H2O
+        log_k 5.1541
+	-delta_H -149.851 kJ/mol # Calculated enthalpy of reaction Beidellite-Cs
 #	Enthalpy of formation:	-1372.59 kcal/mol
-        -analytic 2.1244e+001 2.1705e-003 1.4504e+004 -2.0250e+001 -1.3712e+006
+        -analytic 2.1244e+1 2.1705e-3 1.4504e+4 -2.025e+1 -1.3712e+6
 #       -Range:  0-300
 
 Beidellite-H
-        H.33Al2.33Si3.67O10(OH)2 +6.9900 H+  =  + 2.3300 Al+++ + 3.6700 SiO2 + 4.6600 H2O
-        log_k           4.6335
-	-delta_H	-154.65	kJ/mol	# Calculated enthalpy of reaction	Beidellite-H
+        H.33Al2.33Si3.67O10(OH)2 + 6.99 H+ = 2.33 Al+3 + 3.67 SiO2 + 4.66 H2O
+        log_k 4.6335
+	-delta_H -154.65 kJ/mol # Calculated enthalpy of reaction Beidellite-H
 #	Enthalpy of formation:	-1351.1 kcal/mol
-        -analytic 5.4070e+000 3.4064e-003 1.6284e+004 -1.6028e+001 -1.5014e+006
+        -analytic 5.407e+0 3.4064e-3 1.6284e+4 -1.6028e+1 -1.5014e+6
 #       -Range:  0-300
 
 Beidellite-K
-        K.33Al2.33Si3.67O10(OH)2 +7.3200 H+  =  + 0.3300 K+ + 2.3300 Al+++ + 3.6700 SiO2 + 4.6600 H2O
-        log_k           5.3088
-	-delta_H	-150.834	kJ/mol	# Calculated enthalpy of reaction	Beidellite-K
+        K.33Al2.33Si3.67O10(OH)2 + 7.32 H+ = 0.33 K+ + 2.33 Al+3 + 3.67 SiO2 + 4.66 H2O
+        log_k 5.3088
+	-delta_H -150.834 kJ/mol # Calculated enthalpy of reaction Beidellite-K
 #	Enthalpy of formation:	-1371.9 kcal/mol
-        -analytic 1.0792e+001 3.4419e-003 1.5760e+004 -1.7333e+001 -1.4779e+006
+        -analytic 1.0792e+1 3.4419e-3 1.576e+4 -1.7333e+1 -1.4779e+6
 #       -Range:  0-300
 
 Beidellite-Mg
-        Mg.165Al2.33Si3.67O10(OH)2 +7.3200 H+  =  + 0.1650 Mg++ + 2.3300 Al+++ + 3.6700 SiO2 + 4.6600 H2O
-        log_k           5.5537
-	-delta_H	-165.455	kJ/mol	# Calculated enthalpy of reaction	Beidellite-Mg
+        Mg.165Al2.33Si3.67O10(OH)2 + 7.32 H+ = 0.165 Mg+2 + 2.33 Al+3 + 3.67 SiO2 + 4.66 H2O
+        log_k 5.5537
+	-delta_H -165.455 kJ/mol # Calculated enthalpy of reaction Beidellite-Mg
 #	Enthalpy of formation:	-1366.89 kcal/mol
-        -analytic 1.3375e+001 3.0420e-003 1.5947e+004 -1.8728e+001 -1.4242e+006
+        -analytic 1.3375e+1 3.042e-3 1.5947e+4 -1.8728e+1 -1.4242e+6
 #       -Range:  0-300
 
 Beidellite-Na
-        Na.33Al2.33Si3.67O10(OH)2 +7.3200 H+  =  + 0.3300 Na+ + 2.3300 Al+++ + 3.6700 SiO2 + 4.6600 H2O
-        log_k           5.6473
-	-delta_H	-155.846	kJ/mol	# Calculated enthalpy of reaction	Beidellite-Na
+        Na.33Al2.33Si3.67O10(OH)2 + 7.32 H+ = 0.33 Na+ + 2.33 Al+3 + 3.67 SiO2 + 4.66 H2O
+        log_k 5.6473
+	-delta_H -155.846 kJ/mol # Calculated enthalpy of reaction Beidellite-Na
 #	Enthalpy of formation:	-1369.76 kcal/mol
-        -analytic 1.1504e+001 3.9871e-003 1.5818e+004 -1.7762e+001 -1.4485e+006
+        -analytic 1.1504e+1 3.9871e-3 1.5818e+4 -1.7762e+1 -1.4485e+6
 #       -Range:  0-300
 
 Berlinite
-        AlPO4 +1.0000 H+  =  + 1.0000 Al+++ + 1.0000 HPO4--
-        log_k           -7.2087
-	-delta_H	-96.6313	kJ/mol	# Calculated enthalpy of reaction	Berlinite
+        AlPO4 + H+ = Al+3 + HPO4-2
+        log_k -7.2087
+	-delta_H -96.6313 kJ/mol # Calculated enthalpy of reaction Berlinite
 #	Enthalpy of formation:	-1733.85 kJ/mol
-        -analytic -2.8134e+002 -9.9933e-002 1.0308e+004 1.0883e+002 1.6094e+002
+        -analytic -2.8134e+2 -9.9933e-2 1.0308e+4 1.0883e+2 1.6094e+2
 #       -Range:  0-300
 
 Berndtite
-        SnS2  =  + 1.0000 S2-- + 1.0000 Sn++
-        log_k           -34.5393
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Berndtite
+        SnS2 = S2-2 + Sn+2
+        log_k -34.5393
+	-delta_H 0 # Not possible to calculate enthalpy of reaction Berndtite
 #	Enthalpy of formation:	-36.7 kcal/mol
-        -analytic -2.0311e+002 -7.6462e-002 -4.9879e+003 8.4082e+001 -7.7772e+001
+        -analytic -2.0311e+2 -7.6462e-2 -4.9879e+3 8.4082e+1 -7.7772e+1
 #       -Range:  0-300
 
 Bieberite
-        CoSO4:7H2O  =  + 1.0000 Co++ + 1.0000 SO4-- + 7.0000 H2O
-        log_k           -2.5051
-	-delta_H	11.3885	kJ/mol	# Calculated enthalpy of reaction	Bieberite
+        CoSO4:7H2O = Co+2 + SO4-2 + 7 H2O
+        log_k -2.5051
+	-delta_H 11.3885 kJ/mol # Calculated enthalpy of reaction Bieberite
 #	Enthalpy of formation:	-2980.02 kJ/mol
-        -analytic -2.6405e+002 -7.2497e-002 6.6673e+003 1.0538e+002 1.0411e+002
+        -analytic -2.6405e+2 -7.2497e-2 6.6673e+3 1.0538e+2 1.0411e+2
 #       -Range:  0-300
 
 Birnessite
-        Mn8O14:5H2O +4.0000 H+  =  + 3.0000 MnO4-- + 5.0000 Mn++ + 7.0000 H2O
-        log_k           -85.5463
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Birnessite
+        Mn8O14:5H2O + 4 H+ = 3 MnO4-2 + 5 Mn+2 + 7 H2O
+        log_k -85.5463
+	-delta_H 0 # Not possible to calculate enthalpy of reaction Birnessite
 #	Enthalpy of formation:	0 kcal/mol
 
 Bischofite
-        MgCl2:6H2O  =  + 1.0000 Mg++ + 2.0000 Cl- + 6.0000 H2O
-        log_k           4.3923
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Bischofite
+        MgCl2:6H2O = Mg+2 + 2 Cl- + 6 H2O
+        log_k 4.3923
+	-delta_H 0 # Not possible to calculate enthalpy of reaction Bischofite
 #	Enthalpy of formation:	0 kcal/mol
 
 Bixbyite
-        Mn2O3 +6.0000 H+  =  + 2.0000 Mn+++ + 3.0000 H2O
-        log_k           -0.9655
-	-delta_H	-190.545	kJ/mol	# Calculated enthalpy of reaction	Bixbyite
+        Mn2O3 + 6 H+ = 2 Mn+3 + 3 H2O
+        log_k -0.9655
+	-delta_H -190.545 kJ/mol # Calculated enthalpy of reaction Bixbyite
 #	Enthalpy of formation:	-958.971 kJ/mol
-        -analytic -1.1600e+002 -2.8056e-003 1.3418e+004 2.8639e+001 2.0941e+002
+        -analytic -1.16e+2 -2.8056e-3 1.3418e+4 2.8639e+1 2.0941e+2
 #       -Range:  0-300
 
 Bloedite
-        Na2Mg(SO4)2:4H2O  =  + 1.0000 Mg++ + 2.0000 Na+ + 2.0000 SO4-- + 4.0000 H2O
-        log_k           -2.4777
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Bloedite
+        Na2Mg(SO4)2:4H2O = Mg+2 + 2 Na+ + 2 SO4-2 + 4 H2O
+        log_k -2.4777
+	-delta_H 0 # Not possible to calculate enthalpy of reaction Bloedite
 #	Enthalpy of formation:	0 kcal/mol
 
 Boehmite
-        AlO2H +3.0000 H+  =  + 1.0000 Al+++ + 2.0000 H2O
-        log_k           7.5642
-	-delta_H	-113.282	kJ/mol	# Calculated enthalpy of reaction	Boehmite
+        AlO2H + 3 H+ = Al+3 + 2 H2O
+        log_k 7.5642
+	-delta_H -113.282 kJ/mol # Calculated enthalpy of reaction Boehmite
 #	Enthalpy of formation:	-238.24 kcal/mol
-        -analytic -1.2196e+002 -3.1138e-002 8.8643e+003 4.4075e+001 1.3835e+002
+        -analytic -1.2196e+2 -3.1138e-2 8.8643e+3 4.4075e+1 1.3835e+2
 #       -Range:  0-300
 
 Boltwoodite
-        K(H3O)(UO2)SiO4 +3.0000 H+  =  + 1.0000 K+ + 1.0000 SiO2 + 1.0000 UO2++ + 3.0000 H2O
-        log_k           14.8857
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Boltwoodite
+        K(H3O)(UO2)SiO4 + 3 H+ = K+ + SiO2 + UO2+2 + 3 H2O
+        log_k 14.8857
+	-delta_H 0 # Not possible to calculate enthalpy of reaction Boltwoodite
 #	Enthalpy of formation:	0 kcal/mol
 
 Boltwoodite-Na
-        Na.7K.3(H3O)(UO2)SiO4:H2O +3.0000 H+  =  + 0.3000 K+ + 0.7000 Na+ + 1.0000 SiO2 + 1.0000 UO2++ + 4.0000 H2O
-        log_k           14.5834
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Boltwoodite-Na
+        Na.7K.3(H3O)(UO2)SiO4:H2O + 3 H+ = 0.3 K+ + 0.7 Na+ + SiO2 + UO2+2 + 4 H2O
+        log_k 14.5834
+	-delta_H 0 # Not possible to calculate enthalpy of reaction Boltwoodite-Na
 #	Enthalpy of formation:	0 kcal/mol
 
 Borax
-        Na2(B4O5(OH)4):8H2O +2.0000 H+  =  + 2.0000 Na+ + 4.0000 B(OH)3 + 5.0000 H2O
-        log_k           12.0395
-	-delta_H	80.5145	kJ/mol	# Calculated enthalpy of reaction	Borax
+        Na2(B4O5(OH)4):8H2O + 2 H+ = 2 Na+ + 4 B(OH)3 + 5 H2O
+        log_k 12.0395
+	-delta_H 80.5145 kJ/mol # Calculated enthalpy of reaction Borax
 #	Enthalpy of formation:	-6288.44 kJ/mol
-        -analytic 7.8374e+001 1.9328e-002 -5.3279e+003 -2.1914e+001 -8.3160e+001
+        -analytic 7.8374e+1 1.9328e-2 -5.3279e+3 -2.1914e+1 -8.316e+1
 #       -Range:  0-300
 
 Boric_acid
-        B(OH)3  =  + 1.0000 B(OH)3
-        log_k           -0.1583
-	-delta_H	20.2651	kJ/mol	# Calculated enthalpy of reaction	Boric_acid
+        B(OH)3 = B(OH)3
+        log_k -0.1583
+	-delta_H 20.2651 kJ/mol # Calculated enthalpy of reaction Boric_acid
 #	Enthalpy of formation:	-1094.8 kJ/mol
-        -analytic 3.9122e+001 6.4058e-003 -2.2525e+003 -1.3592e+001 -3.5160e+001
+        -analytic 3.9122e+1 6.4058e-3 -2.2525e+3 -1.3592e+1 -3.516e+1
 #       -Range:  0-300
 
 Bornite
-        Cu5FeS4 +4.0000 H+  =  + 1.0000 Cu++ + 1.0000 Fe++ + 4.0000 Cu+ + 4.0000 HS-
-        log_k           -102.4369
-	-delta_H	530.113	kJ/mol	# Calculated enthalpy of reaction	Bornite
+        Cu5FeS4 + 4 H+ = Cu+2 + Fe+2 + 4 Cu+ + 4 HS-
+        log_k -102.4369
+	-delta_H 530.113 kJ/mol # Calculated enthalpy of reaction Bornite
 #	Enthalpy of formation:	-79.922 kcal/mol
-        -analytic -7.0495e+002 -2.0082e-001 -9.1376e+003 2.8004e+002 -1.4238e+002
+        -analytic -7.0495e+2 -2.0082e-1 -9.1376e+3 2.8004e+2 -1.4238e+2
 #       -Range:  0-300
 
 Brezinaite
-        Cr3S4 +4.0000 H+  =  + 1.0000 Cr++ + 2.0000 Cr+++ + 4.0000 HS-
-        log_k           2.7883
-	-delta_H	-216.731	kJ/mol	# Calculated enthalpy of reaction	Brezinaite
+        Cr3S4 + 4 H+ = Cr+2 + 2 Cr+3 + 4 HS-
+        log_k 2.7883
+	-delta_H -216.731 kJ/mol # Calculated enthalpy of reaction Brezinaite
 #	Enthalpy of formation:	-111.9 kcal/mol
-        -analytic -7.0528e+001 -3.6568e-002 1.0598e+004 1.9665e+001 1.8000e+002
+        -analytic -7.0528e+1 -3.6568e-2 1.0598e+4 1.9665e+1 1.8e+2
 #       -Range:  0-200
 
 Brochantite
-        Cu4(SO4)(OH)6 +6.0000 H+  =  + 1.0000 SO4-- + 4.0000 Cu++ + 6.0000 H2O
-        log_k           15.4363
-	-delta_H	-163.158	kJ/mol	# Calculated enthalpy of reaction	Brochantite
+        Cu4(SO4)(OH)6 + 6 H+ = SO4-2 + 4 Cu+2 + 6 H2O
+        log_k 15.4363
+	-delta_H -163.158 kJ/mol # Calculated enthalpy of reaction Brochantite
 #	Enthalpy of formation:	-2198.72 kJ/mol
-        -analytic -2.3609e+002 -3.9046e-002 1.5970e+004 8.4701e+001 2.7127e+002
+        -analytic -2.3609e+2 -3.9046e-2 1.597e+4 8.4701e+1 2.7127e+2
 #       -Range:  0-200
 
 Bromellite
-        BeO +2.0000 H+  =  + 1.0000 Be++ + 1.0000 H2O
-        log_k           1.1309
-	-delta_H	-59.2743	kJ/mol	# Calculated enthalpy of reaction	Bromellite
+        BeO + 2 H+ = Be+2 + H2O
+        log_k 1.1309
+	-delta_H -59.2743 kJ/mol # Calculated enthalpy of reaction Bromellite
 #	Enthalpy of formation:	-609.4 kJ/mol
-        -analytic 1.4790e+002 -4.6004e-001 -3.2577e+004 4.0273e+001 -5.0837e+002
+        -analytic 1.479e+2 -4.6004e-1 -3.2577e+4 4.0273e+1 -5.0837e+2
 #       -Range:  0-300
 
 Brucite
-        Mg(OH)2 +2.0000 H+  =  + 1.0000 Mg++ + 2.0000 H2O
-        log_k           16.2980
-	-delta_H	-111.34	kJ/mol	# Calculated enthalpy of reaction	Brucite
+        Mg(OH)2 + 2 H+ = Mg+2 + 2 H2O
+        log_k 16.298
+	-delta_H -111.34 kJ/mol # Calculated enthalpy of reaction Brucite
 #	Enthalpy of formation:	-221.39 kcal/mol
-        -analytic -1.0280e+002 -1.9759e-002 9.0180e+003 3.8282e+001 1.4075e+002
+        -analytic -1.028e+2 -1.9759e-2 9.018e+3 3.8282e+1 1.4075e+2
 #       -Range:  0-300
 
 Brushite
-        CaHPO4:2H2O  =  + 1.0000 Ca++ + 1.0000 HPO4-- + 2.0000 H2O
-        log_k           6.5500
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Brushite
+        CaHPO4:2H2O = Ca+2 + HPO4-2 + 2 H2O
+        log_k 6.55
+	-delta_H 0 # Not possible to calculate enthalpy of reaction Brushite
 #	Enthalpy of formation:	0 kcal/mol
 
 Bunsenite
-        NiO +2.0000 H+  =  + 1.0000 H2O + 1.0000 Ni++
-        log_k           12.4719
-	-delta_H	-100.069	kJ/mol	# Calculated enthalpy of reaction	Bunsenite
+        NiO + 2 H+ = H2O + Ni+2
+        log_k 12.4719
+	-delta_H -100.069 kJ/mol # Calculated enthalpy of reaction Bunsenite
 #	Enthalpy of formation:	-57.3 kcal/mol
-        -analytic -8.1664e+001 -1.9796e-002 7.4064e+003 3.0385e+001 1.1559e+002
+        -analytic -8.1664e+1 -1.9796e-2 7.4064e+3 3.0385e+1 1.1559e+2
 #       -Range:  0-300
 
 Burkeite
-        Na6CO3(SO4)2 +1.0000 H+  =  + 1.0000 HCO3- + 2.0000 SO4-- + 6.0000 Na+
-        log_k           9.4866
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Burkeite
+        Na6CO3(SO4)2 + H+ = HCO3- + 2 SO4-2 + 6 Na+
+        log_k 9.4866
+	-delta_H 0 # Not possible to calculate enthalpy of reaction Burkeite
 #	Enthalpy of formation:	0 kcal/mol
 
 C
-       C +1.0000 H2O +1.0000 O2  =  + 1.0000 H+ + 1.0000 HCO3-
-        log_k           64.1735
-	-delta_H	-391.961	kJ/mol	# Calculated enthalpy of reaction	C
+       C + H2O + O2 = H+ + HCO3-
+        log_k 64.1735
+	-delta_H -391.961 kJ/mol # Calculated enthalpy of reaction C
 #	Enthalpy of formation:	0 kcal/mol
-        -analytic -3.5556e+001 -3.3691e-002 1.9774e+004 1.7548e+001 3.0856e+002
+        -analytic -3.5556e+1 -3.3691e-2 1.9774e+4 1.7548e+1 3.0856e+2
 #       -Range:  0-300
 
 Ca
-       Ca +2.0000 H+ +0.5000 O2  =  + 1.0000 Ca++ + 1.0000 H2O
-        log_k           139.8465
-	-delta_H	-822.855	kJ/mol	# Calculated enthalpy of reaction	Ca
+       Ca + 2 H+ + 0.5 O2 = Ca+2 + H2O
+        log_k 139.8465
+	-delta_H -822.855 kJ/mol # Calculated enthalpy of reaction Ca
 #	Enthalpy of formation:	0 kJ/mol
-        -analytic -1.1328e+002 -2.6554e-002 4.7638e+004 4.1989e+001 -2.3545e+005
+        -analytic -1.1328e+2 -2.6554e-2 4.7638e+4 4.1989e+1 -2.3545e+5
 #       -Range:  0-300
 
 Ca-Al_Pyroxene
-        CaAl2SiO6 +8.0000 H+  =  + 1.0000 Ca++ + 1.0000 SiO2 + 2.0000 Al+++ + 4.0000 H2O
-        log_k           35.9759
-	-delta_H	-361.548	kJ/mol	# Calculated enthalpy of reaction	Ca-Al_Pyroxene
+        CaAl2SiO6 + 8 H+ = Ca+2 + SiO2 + 2 Al+3 + 4 H2O
+        log_k 35.9759
+	-delta_H -361.548 kJ/mol # Calculated enthalpy of reaction Ca-Al_Pyroxene
 #	Enthalpy of formation:	-783.793 kcal/mol
-        -analytic -1.4664e+002 -5.0409e-002 2.1045e+004 5.1318e+001 3.2843e+002
+        -analytic -1.4664e+2 -5.0409e-2 2.1045e+4 5.1318e+1 3.2843e+2
 #       -Range:  0-300
 
 Ca2Al2O5:8H2O
-       Ca2Al2O5:8H2O +10.0000 H+  =  + 2.0000 Al+++ + 2.0000 Ca++ + 13.0000 H2O
-        log_k           59.5687
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Ca2Al2O5:8H2O
+       Ca2Al2O5:8H2O + 10 H+ = 2 Al+3 + 2 Ca+2 + 13 H2O
+        log_k 59.5687
+	-delta_H 0 # Not possible to calculate enthalpy of reaction Ca2Al2O5:8H2O
 #	Enthalpy of formation:	0 kcal/mol
 
 Ca2Cl2(OH)2:H2O
-       Ca2Cl2(OH)2:H2O +2.0000 H+  =  + 2.0000 Ca++ + 2.0000 Cl- + 3.0000 H2O
-        log_k           26.2901
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Ca2Cl2(OH)2:H2O
+       Ca2Cl2(OH)2:H2O + 2 H+ = 2 Ca+2 + 2 Cl- + 3 H2O
+        log_k 26.2901
+	-delta_H 0 # Not possible to calculate enthalpy of reaction Ca2Cl2(OH)2:H2O
 #	Enthalpy of formation:	0 kcal/mol
 
 Ca2V2O7
-       Ca2V2O7 +1.0000 H2O  =  + 2.0000 Ca++ + 2.0000 H+ + 2.0000 VO4---
-        log_k           -39.7129
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Ca2V2O7
+       Ca2V2O7 + H2O = 2 Ca+2 + 2 H+ + 2 VO4-3
+        log_k -39.7129
+	-delta_H 0 # Not possible to calculate enthalpy of reaction Ca2V2O7
 #	Enthalpy of formation:	-3083.46 kJ/mol
 
 Ca3(AsO4)2
-       Ca3(AsO4)2 +4.0000 H+  =  + 2.0000 H2AsO4- + 3.0000 Ca++
-        log_k           17.8160
-	-delta_H	-149.956	kJ/mol	# Calculated enthalpy of reaction	Ca3(AsO4)2
+       Ca3(AsO4)2 + 4 H+ = 2 H2AsO4- + 3 Ca+2
+        log_k 17.816
+	-delta_H -149.956 kJ/mol # Calculated enthalpy of reaction Ca3(AsO4)2
 #	Enthalpy of formation:	-3298.41 kJ/mol
-        -analytic -1.4011e+002 -4.2945e-002 1.0981e+004 5.4107e+001 1.8652e+002
+        -analytic -1.4011e+2 -4.2945e-2 1.0981e+4 5.4107e+1 1.8652e+2
 #       -Range:  0-200
 
 Ca3Al2O6
-       Ca3Al2O6 +12.0000 H+  =  + 2.0000 Al+++ + 3.0000 Ca++ + 6.0000 H2O
-        log_k           113.0460
-	-delta_H	-833.336	kJ/mol	# Calculated enthalpy of reaction	Ca3Al2O6
+       Ca3Al2O6 + 12 H+ = 2 Al+3 + 3 Ca+2 + 6 H2O
+        log_k 113.046
+	-delta_H -833.336 kJ/mol # Calculated enthalpy of reaction Ca3Al2O6
 #	Enthalpy of formation:	-857.492 kcal/mol
-        -analytic -2.7163e+002 -5.2897e-002 5.0815e+004 9.2946e+001 8.6300e+002
+        -analytic -2.7163e+2 -5.2897e-2 5.0815e+4 9.2946e+1 8.63e+2
 #       -Range:  0-200
 
 Ca3V2O8
-       Ca3V2O8  =  + 2.0000 VO4--- + 3.0000 Ca++
-        log_k           -18.3234
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Ca3V2O8
+       Ca3V2O8 = 2 VO4-3 + 3 Ca+2
+        log_k -18.3234
+	-delta_H 0 # Not possible to calculate enthalpy of reaction Ca3V2O8
 #	Enthalpy of formation:	-3778.1 kJ/mol
 
 Ca4Al2Fe2O10
-       Ca4Al2Fe2O10 +20.0000 H+  =  + 2.0000 Al+++ + 2.0000 Fe+++ + 4.0000 Ca++ + 10.0000 H2O
-        log_k           140.5050
-	-delta_H	-1139.86	kJ/mol	# Calculated enthalpy of reaction	Ca4Al2Fe2O10
+       Ca4Al2Fe2O10 + 20 H+ = 2 Al+3 + 2 Fe+3 + 4 Ca+2 + 10 H2O
+        log_k 140.505
+	-delta_H -1139.86 kJ/mol # Calculated enthalpy of reaction Ca4Al2Fe2O10
 #	Enthalpy of formation:	-1211 kcal/mol
-        -analytic -4.1808e+002 -8.2787e-002 7.0288e+004 1.4043e+002 1.1937e+003
+        -analytic -4.1808e+2 -8.2787e-2 7.0288e+4 1.4043e+2 1.1937e+3
 #       -Range:  0-200
 
 Ca4Al2O7:13H2O
-       Ca4Al2O7:13H2O +14.0000 H+  =  + 2.0000 Al+++ + 4.0000 Ca++ + 20.0000 H2O
-        log_k           107.2537
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Ca4Al2O7:13H2O
+       Ca4Al2O7:13H2O + 14 H+ = 2 Al+3 + 4 Ca+2 + 20 H2O
+        log_k 107.2537
+	-delta_H 0 # Not possible to calculate enthalpy of reaction Ca4Al2O7:13H2O
 #	Enthalpy of formation:	0 kcal/mol
 
 Ca4Al2O7:19H2O
-       Ca4Al2O7:19H2O +14.0000 H+  =  + 2.0000 Al+++ + 4.0000 Ca++ + 26.0000 H2O
-        log_k           103.6812
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Ca4Al2O7:19H2O
+       Ca4Al2O7:19H2O + 14 H+ = 2 Al+3 + 4 Ca+2 + 26 H2O
+        log_k 103.6812
+	-delta_H 0 # Not possible to calculate enthalpy of reaction Ca4Al2O7:19H2O
 #	Enthalpy of formation:	0 kcal/mol
 
 Ca4Cl2(OH)6:13H2O
-       Ca4Cl2(OH)6:13H2O +6.0000 H+  =  + 2.0000 Cl- + 4.0000 Ca++ + 19.0000 H2O
-        log_k           68.3283
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Ca4Cl2(OH)6:13H2O
+       Ca4Cl2(OH)6:13H2O + 6 H+ = 2 Cl- + 4 Ca+2 + 19 H2O
+        log_k 68.3283
+	-delta_H 0 # Not possible to calculate enthalpy of reaction Ca4Cl2(OH)6:13H2O
 #	Enthalpy of formation:	0 kcal/mol
 
 CaAl2O4
-       CaAl2O4 +8.0000 H+  =  + 1.0000 Ca++ + 2.0000 Al+++ + 4.0000 H2O
-        log_k           46.9541
-	-delta_H	-436.952	kJ/mol	# Calculated enthalpy of reaction	CaAl2O4
+       CaAl2O4 + 8 H+ = Ca+2 + 2 Al+3 + 4 H2O
+        log_k 46.9541
+	-delta_H -436.952 kJ/mol # Calculated enthalpy of reaction CaAl2O4
 #	Enthalpy of formation:	-555.996 kcal/mol
-        -analytic -3.0378e+002 -7.9356e-002 3.0096e+004 1.1049e+002 4.6971e+002
+        -analytic -3.0378e+2 -7.9356e-2 3.0096e+4 1.1049e+2 4.6971e+2
 #       -Range:  0-300
 
 CaAl2O4:10H2O
-       CaAl2O4:10H2O +8.0000 H+  =  + 1.0000 Ca++ + 2.0000 Al+++ + 14.0000 H2O
-        log_k           37.9946
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	CaAl2O4:10H2O
+       CaAl2O4:10H2O + 8 H+ = Ca+2 + 2 Al+3 + 14 H2O
+        log_k 37.9946
+	-delta_H 0 # Not possible to calculate enthalpy of reaction CaAl2O4:10H2O
 #	Enthalpy of formation:	0 kcal/mol
 
 CaAl4O7
-       CaAl4O7 +14.0000 H+  =  + 1.0000 Ca++ + 4.0000 Al+++ + 7.0000 H2O
-        log_k           68.6138
-	-delta_H	-718.464	kJ/mol	# Calculated enthalpy of reaction	CaAl4O7
+       CaAl4O7 + 14 H+ = Ca+2 + 4 Al+3 + 7 H2O
+        log_k 68.6138
+	-delta_H -718.464 kJ/mol # Calculated enthalpy of reaction CaAl4O7
 #	Enthalpy of formation:	-951.026 kcal/mol
-        -analytic -3.1044e+002 -6.7078e-002 4.4566e+004 1.0085e+002 7.5689e+002
+        -analytic -3.1044e+2 -6.7078e-2 4.4566e+4 1.0085e+2 7.5689e+2
 #       -Range:  0-200
 
 CaSO4:0.5H2O(beta)
-       CaSO4:0.5H2O  =  + 0.5000 H2O + 1.0000 Ca++ + 1.0000 SO4--
-        log_k           -3.4934
-	-delta_H	-20.804	kJ/mol	# Calculated enthalpy of reaction	CaSO4:0.5H2O(beta)
+       CaSO4:0.5H2O = 0.5 H2O + Ca+2 + SO4-2
+        log_k -3.4934
+	-delta_H -20.804 kJ/mol # Calculated enthalpy of reaction CaSO4:0.5H2O(beta)
 #	Enthalpy of formation:	-1574.8 kJ/mol
-        -analytic -2.3054e+002 -8.2832e-002 5.9132e+003 9.3705e+001 9.2338e+001
+        -analytic -2.3054e+2 -8.2832e-2 5.9132e+3 9.3705e+1 9.2338e+1
 #       -Range:  0-300
 
 CaSeO3:2H2O
-       CaSeO3:2H2O  =  + 1.0000 Ca++ + 1.0000 SeO3-- + 2.0000 H2O
-        log_k           -4.6213
-	-delta_H	-14.1963	kJ/mol	# Calculated enthalpy of reaction	CaSeO3:2H2O
+       CaSeO3:2H2O = Ca+2 + SeO3-2 + 2 H2O
+        log_k -4.6213
+	-delta_H -14.1963 kJ/mol # Calculated enthalpy of reaction CaSeO3:2H2O
 #	Enthalpy of formation:	-384.741 kcal/mol
-        -analytic -4.1771e+001 -2.0735e-002 9.7870e+002 1.6180e+001 1.6634e+001
+        -analytic -4.1771e+1 -2.0735e-2 9.787e+2 1.618e+1 1.6634e+1
 #       -Range:  0-200
 
 CaSeO4
-       CaSeO4  =  + 1.0000 Ca++ + 1.0000 SeO4--
-        log_k           -3.0900
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	CaSeO4
+       CaSeO4 = Ca+2 + SeO4-2
+        log_k -3.09
+	-delta_H 0 # Not possible to calculate enthalpy of reaction CaSeO4
 #	Enthalpy of formation:	0 kcal/mol
 
 CaUO4
-       CaUO4 +4.0000 H+  =  + 1.0000 Ca++ + 1.0000 UO2++ + 2.0000 H2O
-        log_k           15.9420
-	-delta_H	-131.46	kJ/mol	# Calculated enthalpy of reaction	CaUO4
+       CaUO4 + 4 H+ = Ca+2 + UO2+2 + 2 H2O
+        log_k 15.942
+	-delta_H -131.46 kJ/mol # Calculated enthalpy of reaction CaUO4
 #	Enthalpy of formation:	-2002.3 kJ/mol
-        -analytic -8.7902e+001 -1.9810e-002 9.2354e+003 3.1832e+001 1.4414e+002
+        -analytic -8.7902e+1 -1.981e-2 9.2354e+3 3.1832e+1 1.4414e+2
 #       -Range:  0-300
 
 CaV2O6
-       CaV2O6 +2.0000 H2O  =  + 1.0000 Ca++ + 2.0000 VO4--- + 4.0000 H+
-        log_k           -51.3617
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	CaV2O6
+       CaV2O6 + 2 H2O = Ca+2 + 2 VO4-3 + 4 H+
+        log_k -51.3617
+	-delta_H 0 # Not possible to calculate enthalpy of reaction CaV2O6
 #	Enthalpy of formation:	-2329.34 kJ/mol
 
 CaZrO3
-       CaZrO3 +4.0000 H+  =  + 1.0000 Ca++ + 1.0000 H2O + 1.0000 Zr(OH)2++
-        log_k           -148.5015
-	-delta_H	801.282	kJ/mol	# Calculated enthalpy of reaction	CaZrO3
+       CaZrO3 + 4 H+ = Ca+2 + H2O + Zr(OH)2+2
+        log_k -148.5015
+	-delta_H 801.282 kJ/mol # Calculated enthalpy of reaction CaZrO3
 #	Enthalpy of formation:	-650.345 kcal/mol
-        -analytic -7.7908e+001 -1.4388e-002 -3.9635e+004 2.6932e+001 -6.7303e+002
+        -analytic -7.7908e+1 -1.4388e-2 -3.9635e+4 2.6932e+1 -6.7303e+2
 #       -Range:  0-200
 
 Cadmoselite
-        CdSe  =  + 1.0000 Cd++ + 1.0000 Se--
-        log_k           -33.8428
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Cadmoselite
+        CdSe = Cd+2 + Se-2
+        log_k -33.8428
+	-delta_H 0 # Not possible to calculate enthalpy of reaction Cadmoselite
 #	Enthalpy of formation:	-34.6 kcal/mol
-        -analytic -5.3432e+001 -1.3973e-002 -5.8989e+003 1.7591e+001 -9.2031e+001
+        -analytic -5.3432e+1 -1.3973e-2 -5.8989e+3 1.7591e+1 -9.2031e+1
 #       -Range:  0-300
 
 Calcite
-        CaCO3 +1.0000 H+  =  + 1.0000 Ca++ + 1.0000 HCO3-
-        log_k           1.8487
-	-delta_H	-25.7149	kJ/mol	# Calculated enthalpy of reaction	Calcite
+        CaCO3 + H+ = Ca+2 + HCO3-
+        log_k 1.8487
+	-delta_H -25.7149 kJ/mol # Calculated enthalpy of reaction Calcite
 #	Enthalpy of formation:	-288.552 kcal/mol
-        -analytic -1.4978e+002 -4.8370e-002 4.8974e+003 6.0458e+001 7.6464e+001
+        -analytic -1.4978e+2 -4.837e-2 4.8974e+3 6.0458e+1 7.6464e+1
 #       -Range:  0-300
 
 Calomel
-        Hg2Cl2  =  + 1.0000 Hg2++ + 2.0000 Cl-
-        log_k           -17.8241
-	-delta_H	98.0267	kJ/mol	# Calculated enthalpy of reaction	Calomel
+        Hg2Cl2 = Hg2+2 + 2 Cl-
+        log_k -17.8241
+	-delta_H 98.0267 kJ/mol # Calculated enthalpy of reaction Calomel
 #	Enthalpy of formation:	-265.37 kJ/mol
-        -analytic -4.8868e+001 -2.5540e-002 -2.8439e+003 1.9475e+001 -4.8277e+001
+        -analytic -4.8868e+1 -2.554e-2 -2.8439e+3 1.9475e+1 -4.8277e+1
 #       -Range:  0-200
 
 Carnallite
-        KMgCl3:6H2O  =  + 1.0000 K+ + 1.0000 Mg++ + 3.0000 Cl- + 6.0000 H2O
-        log_k           4.2721
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Carnallite
+        KMgCl3:6H2O = K+ + Mg+2 + 3 Cl- + 6 H2O
+        log_k 4.2721
+	-delta_H 0 # Not possible to calculate enthalpy of reaction Carnallite
 #	Enthalpy of formation:	0 kcal/mol
 
 Carnotite
-        K2(UO2)2(VO4)2  =  + 2.0000 K+ + 2.0000 UO2++ + 2.0000 VO4---
-        log_k           -56.3811
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Carnotite
+        K2(UO2)2(VO4)2 = 2 K+ + 2 UO2+2 + 2 VO4-3
+        log_k -56.3811
+	-delta_H 0 # Not possible to calculate enthalpy of reaction Carnotite
 #	Enthalpy of formation:	-1173.9 kJ/mol
 
 Cassiterite
-        SnO2 +2.0000 H+  =  + 0.5000 O2 + 1.0000 H2O + 1.0000 Sn++
-        log_k           -46.1203
-	-delta_H	280.048	kJ/mol	# Calculated enthalpy of reaction	Cassiterite
+        SnO2 + 2 H+ = 0.5 O2 + H2O + Sn+2
+        log_k -46.1203
+	-delta_H 280.048 kJ/mol # Calculated enthalpy of reaction Cassiterite
 #	Enthalpy of formation:	-138.8 kcal/mol
-        -analytic -8.9264e+001 -1.5743e-002 -1.1497e+004 3.4917e+001 -1.7937e+002
+        -analytic -8.9264e+1 -1.5743e-2 -1.1497e+4 3.4917e+1 -1.7937e+2
 #       -Range:  0-300
 
 Cattierite
-        CoS2  =  + 1.0000 Co++ + 1.0000 S2--
-        log_k           -29.9067
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Cattierite
+        CoS2 = Co+2 + S2-2
+        log_k -29.9067
+	-delta_H 0 # Not possible to calculate enthalpy of reaction Cattierite
 #	Enthalpy of formation:	-36.589 kcal/mol
-        -analytic -2.1970e+002 -7.8585e-002 -1.9592e+003 8.8809e+001 -3.0507e+001
+        -analytic -2.197e+2 -7.8585e-2 -1.9592e+3 8.8809e+1 -3.0507e+1
 #       -Range:  0-300
 
 Cd
-       Cd +2.0000 H+ +0.5000 O2  =  + 1.0000 Cd++ + 1.0000 H2O
-        log_k           56.6062
-	-delta_H	-355.669	kJ/mol	# Calculated enthalpy of reaction	Cd
+       Cd + 2 H+ + 0.5 O2 = Cd+2 + H2O
+        log_k 56.6062
+	-delta_H -355.669 kJ/mol # Calculated enthalpy of reaction Cd
 #	Enthalpy of formation:	0 kJ/mol
-        -analytic -7.2027e+001 -2.0250e-002 2.0474e+004 2.6814e+001 -3.2348e+004
+        -analytic -7.2027e+1 -2.025e-2 2.0474e+4 2.6814e+1 -3.2348e+4
 #       -Range:  0-300
 
 Cd(BO2)2
-       Cd(BO2)2 +2.0000 H+ +2.0000 H2O  =  + 1.0000 Cd++ + 2.0000 B(OH)3
-        log_k           9.8299
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Cd(BO2)2
+       Cd(BO2)2 + 2 H+ + 2 H2O = Cd+2 + 2 B(OH)3
+        log_k 9.8299
+	-delta_H 0 # Not possible to calculate enthalpy of reaction Cd(BO2)2
 #	Enthalpy of formation:	0 kcal/mol
 
 Cd(IO3)2
-       Cd(IO3)2  =  + 1.0000 Cd++ + 2.0000 IO3-
-        log_k           -7.5848
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Cd(IO3)2
+       Cd(IO3)2 = Cd+2 + 2 IO3-
+        log_k -7.5848
+	-delta_H 0 # Not possible to calculate enthalpy of reaction Cd(IO3)2
 #	Enthalpy of formation:	0 kcal/mol
 
 Cd(OH)2
-       Cd(OH)2 +2.0000 H+  =  + 1.0000 Cd++ + 2.0000 H2O
-        log_k           13.7382
-	-delta_H	-87.0244	kJ/mol	# Calculated enthalpy of reaction	Cd(OH)2
+       Cd(OH)2 + 2 H+ = Cd+2 + 2 H2O
+        log_k 13.7382
+	-delta_H -87.0244 kJ/mol # Calculated enthalpy of reaction Cd(OH)2
 #	Enthalpy of formation:	-560.55 kJ/mol
-        -analytic -7.7001e+001 -6.9251e-003 7.4684e+003 2.7380e+001 1.2685e+002
+        -analytic -7.7001e+1 -6.9251e-3 7.4684e+3 2.738e+1 1.2685e+2
 #       -Range:  0-200
 
 Cd(OH)Cl
-       Cd(OH)Cl +1.0000 H+  =  + 1.0000 Cd++ + 1.0000 Cl- + 1.0000 H2O
-        log_k           3.5435
-	-delta_H	-30.3888	kJ/mol	# Calculated enthalpy of reaction	Cd(OH)Cl
+       Cd(OH)Cl + H+ = Cd+2 + Cl- + H2O
+        log_k 3.5435
+	-delta_H -30.3888 kJ/mol # Calculated enthalpy of reaction Cd(OH)Cl
 #	Enthalpy of formation:	-498.427 kJ/mol
-        -analytic -4.5477e+001 -1.5809e-002 2.5333e+003 1.8279e+001 4.3035e+001
+        -analytic -4.5477e+1 -1.5809e-2 2.5333e+3 1.8279e+1 4.3035e+1
 #       -Range:  0-200
 
 Cd3(AsO4)2
-       Cd3(AsO4)2 +4.0000 H+  =  + 2.0000 H2AsO4- + 3.0000 Cd++
-        log_k           4.0625
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Cd3(AsO4)2
+       Cd3(AsO4)2 + 4 H+ = 2 H2AsO4- + 3 Cd+2
+        log_k 4.0625
+	-delta_H 0 # Not possible to calculate enthalpy of reaction Cd3(AsO4)2
 #	Enthalpy of formation:	0 kcal/mol
 
 Cd3(PO4)2
-       Cd3(PO4)2 +2.0000 H+  =  + 2.0000 HPO4-- + 3.0000 Cd++
-        log_k           -7.8943
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Cd3(PO4)2
+       Cd3(PO4)2 + 2 H+ = 2 HPO4-2 + 3 Cd+2
+        log_k -7.8943
+	-delta_H 0 # Not possible to calculate enthalpy of reaction Cd3(PO4)2
 #	Enthalpy of formation:	0 kcal/mol
 
 Cd3(SO4)(OH)4
-       Cd3(SO4)(OH)4 +4.0000 H+  =  + 1.0000 SO4-- + 3.0000 Cd++ + 4.0000 H2O
-        log_k           22.5735
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Cd3(SO4)(OH)4
+       Cd3(SO4)(OH)4 + 4 H+ = SO4-2 + 3 Cd+2 + 4 H2O
+        log_k 22.5735
+	-delta_H 0 # Not possible to calculate enthalpy of reaction Cd3(SO4)(OH)4
 #	Enthalpy of formation:	0 kcal/mol
 
 Cd3(SO4)2(OH)2
-       Cd3(SO4)2(OH)2 +2.0000 H+  =  + 2.0000 H2O + 2.0000 SO4-- + 3.0000 Cd++
-        log_k           6.7180
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Cd3(SO4)2(OH)2
+       Cd3(SO4)2(OH)2 + 2 H+ = 2 H2O + 2 SO4-2 + 3 Cd+2
+        log_k 6.718
+	-delta_H 0 # Not possible to calculate enthalpy of reaction Cd3(SO4)2(OH)2
 #	Enthalpy of formation:	0 kcal/mol
 
 CdBr2
-       CdBr2  =  + 1.0000 Cd++ + 2.0000 Br-
-        log_k           -1.8470
-	-delta_H	-2.67548	kJ/mol	# Calculated enthalpy of reaction	CdBr2
+       CdBr2 = Cd+2 + 2 Br-
+        log_k -1.847
+	-delta_H -2.67548 kJ/mol # Calculated enthalpy of reaction CdBr2
 #	Enthalpy of formation:	-316.229 kJ/mol
-        -analytic 1.3056e+000 -2.0628e-002 -1.3318e+003 3.0126e+000 -2.2616e+001
+        -analytic 1.3056e+0 -2.0628e-2 -1.3318e+3 3.0126e+0 -2.2616e+1
 #       -Range:  0-200
 
 CdBr2:4H2O
-       CdBr2:4H2O  =  + 1.0000 Cd++ + 2.0000 Br- + 4.0000 H2O
-        log_k           -2.3378
-	-delta_H	30.2812	kJ/mol	# Calculated enthalpy of reaction	CdBr2:4H2O
+       CdBr2:4H2O = Cd+2 + 2 Br- + 4 H2O
+        log_k -2.3378
+	-delta_H 30.2812 kJ/mol # Calculated enthalpy of reaction CdBr2:4H2O
 #	Enthalpy of formation:	-1492.54 kJ/mol
-        -analytic -1.0038e+002 -2.1045e-002 1.6896e+003 3.9864e+001 2.8726e+001
+        -analytic -1.0038e+2 -2.1045e-2 1.6896e+3 3.9864e+1 2.8726e+1
 #       -Range:  0-200
 
 CdCl2
-       CdCl2  =  + 1.0000 Cd++ + 2.0000 Cl-
-        log_k           -0.6474
-	-delta_H	-18.5391	kJ/mol	# Calculated enthalpy of reaction	CdCl2
+       CdCl2 = Cd+2 + 2 Cl-
+        log_k -0.6474
+	-delta_H -18.5391 kJ/mol # Calculated enthalpy of reaction CdCl2
 #	Enthalpy of formation:	-391.518 kJ/mol
-        -analytic -1.5230e+001 -2.4574e-002 -8.1017e+001 8.9599e+000 -1.3702e+000
+        -analytic -1.523e+1 -2.4574e-2 -8.1017e+1 8.9599e+0 -1.3702e+0
 #       -Range:  0-200
 
 CdCl2(NH3)2
-       CdCl2(NH3)2  =  + 1.0000 Cd++ + 2.0000 Cl- + 2.0000 NH3
-        log_k           -8.7864
-	-delta_H	63.534	kJ/mol	# Calculated enthalpy of reaction	CdCl2(NH3)2
+       CdCl2(NH3)2 = Cd+2 + 2 Cl- + 2 NH3
+        log_k -8.7864
+	-delta_H 63.534 kJ/mol # Calculated enthalpy of reaction CdCl2(NH3)2
 #	Enthalpy of formation:	-636.265 kJ/mol
-        -analytic -5.5283e+001 -2.1791e-002 -2.1150e+003 2.4279e+001 -3.5896e+001
+        -analytic -5.5283e+1 -2.1791e-2 -2.115e+3 2.4279e+1 -3.5896e+1
 #       -Range:  0-200
 
 CdCl2(NH3)4
-       CdCl2(NH3)4  =  + 1.0000 Cd++ + 2.0000 Cl- + 4.0000 NH3
-        log_k           -6.8044
-	-delta_H	81.7931	kJ/mol	# Calculated enthalpy of reaction	CdCl2(NH3)4
+       CdCl2(NH3)4 = Cd+2 + 2 Cl- + 4 NH3
+        log_k -6.8044
+	-delta_H 81.7931 kJ/mol # Calculated enthalpy of reaction CdCl2(NH3)4
 #	Enthalpy of formation:	-817.198 kJ/mol
-        -analytic -9.5682e+001 -1.8853e-002 -8.3875e+002 3.9322e+001 -1.4210e+001
+        -analytic -9.5682e+1 -1.8853e-2 -8.3875e+2 3.9322e+1 -1.421e+1
 #       -Range:  0-200
 
 CdCl2(NH3)6
-       CdCl2(NH3)6  =  + 1.0000 Cd++ + 2.0000 Cl- + 6.0000 NH3
-        log_k           -4.7524
-	-delta_H	97.2971	kJ/mol	# Calculated enthalpy of reaction	CdCl2(NH3)6
+       CdCl2(NH3)6 = Cd+2 + 2 Cl- + 6 NH3
+        log_k -4.7524
+	-delta_H 97.2971 kJ/mol # Calculated enthalpy of reaction CdCl2(NH3)6
 #	Enthalpy of formation:	-995.376 kJ/mol
-        -analytic -1.3662e+002 -1.5941e-002 5.8572e+002 5.4415e+001 9.9937e+000
+        -analytic -1.3662e+2 -1.5941e-2 5.8572e+2 5.4415e+1 9.9937e+0
 #       -Range:  0-200
 
 CdCl2:H2O
-       CdCl2:H2O  =  + 1.0000 Cd++ + 1.0000 H2O + 2.0000 Cl-
-        log_k           -1.6747
-	-delta_H	-7.44943	kJ/mol	# Calculated enthalpy of reaction	CdCl2:H2O
+       CdCl2:H2O = Cd+2 + H2O + 2 Cl-
+        log_k -1.6747
+	-delta_H -7.44943 kJ/mol # Calculated enthalpy of reaction CdCl2:H2O
 #	Enthalpy of formation:	-688.446 kJ/mol
-        -analytic -4.1097e+001 -2.4685e-002 5.2687e+002 1.8188e+001 8.9615e+000
+        -analytic -4.1097e+1 -2.4685e-2 5.2687e+2 1.8188e+1 8.9615e+0
 #       -Range:  0-200
 
 CdCr2O4
-       CdCr2O4 +8.0000 H+  =  + 1.0000 Cd++ + 2.0000 Cr+++ + 4.0000 H2O
-        log_k           14.9969
-	-delta_H	-255.676	kJ/mol	# Calculated enthalpy of reaction	CdCr2O4
+       CdCr2O4 + 8 H+ = Cd+2 + 2 Cr+3 + 4 H2O
+        log_k 14.9969
+	-delta_H -255.676 kJ/mol # Calculated enthalpy of reaction CdCr2O4
 #	Enthalpy of formation:	-344.3 kcal/mol
-        -analytic -1.7446e+002 -9.1086e-003 1.9223e+004 5.1605e+001 3.2650e+002
+        -analytic -1.7446e+2 -9.1086e-3 1.9223e+4 5.1605e+1 3.265e+2
 #       -Range:  0-200
 
 CdF2
-       CdF2  =  + 1.0000 Cd++ + 2.0000 F-
-        log_k           -1.1464
-	-delta_H	-46.064	kJ/mol	# Calculated enthalpy of reaction	CdF2
+       CdF2 = Cd+2 + 2 F-
+        log_k -1.1464
+	-delta_H -46.064 kJ/mol # Calculated enthalpy of reaction CdF2
 #	Enthalpy of formation:	-700.529 kJ/mol
-        -analytic -3.0654e+001 -2.4790e-002 1.7893e+003 1.2482e+001 3.0395e+001
+        -analytic -3.0654e+1 -2.479e-2 1.7893e+3 1.2482e+1 3.0395e+1
 #       -Range:  0-200
 
 CdI2
-       CdI2  =  + 1.0000 Cd++ + 2.0000 I-
-        log_k           -3.4825
-	-delta_H	13.7164	kJ/mol	# Calculated enthalpy of reaction	CdI2
+       CdI2 = Cd+2 + 2 I-
+        log_k -3.4825
+	-delta_H 13.7164 kJ/mol # Calculated enthalpy of reaction CdI2
 #	Enthalpy of formation:	-203.419 kJ/mol
-        -analytic -1.5446e+001 -2.4758e-002 -1.6422e+003 1.0041e+001 -2.7882e+001
+        -analytic -1.5446e+1 -2.4758e-2 -1.6422e+3 1.0041e+1 -2.7882e+1
 #       -Range:  0-200
 
 CdS
-       CdS +1.0000 H+  =  + 1.0000 Cd++ + 1.0000 HS-
-        log_k           -15.9095
-	-delta_H	70.1448	kJ/mol	# Calculated enthalpy of reaction	CdS
+       CdS + H+ = Cd+2 + HS-
+        log_k -15.9095
+	-delta_H 70.1448 kJ/mol # Calculated enthalpy of reaction CdS
 #	Enthalpy of formation:	-162.151 kJ/mol
-        -analytic -2.9492e+001 -1.5181e-002 -3.4695e+003 1.2019e+001 -5.8907e+001
+        -analytic -2.9492e+1 -1.5181e-2 -3.4695e+3 1.2019e+1 -5.8907e+1
 #       -Range:  0-200
 
 CdSO4
-       CdSO4  =  + 1.0000 Cd++ + 1.0000 SO4--
-        log_k           -0.1061
-	-delta_H	-52.1304	kJ/mol	# Calculated enthalpy of reaction	CdSO4
+       CdSO4 = Cd+2 + SO4-2
+        log_k -0.1061
+	-delta_H -52.1304 kJ/mol # Calculated enthalpy of reaction CdSO4
 #	Enthalpy of formation:	-933.369 kJ/mol
-        -analytic 7.7104e+000 -1.7161e-002 8.7067e+002 -2.2763e+000 1.4783e+001
+        -analytic 7.7104e+0 -1.7161e-2 8.7067e+2 -2.2763e+0 1.4783e+1
 #       -Range:  0-200
 
 CdSO4:2.667H2O
-       CdSO4:2.667H2O  =  + 1.0000 Cd++ + 1.0000 SO4-- + 2.6670 H2O
-        log_k           -1.8015
-	-delta_H	-18.5302	kJ/mol	# Calculated enthalpy of reaction	CdSO4:2.667H2O
+       CdSO4:2.667H2O = Cd+2 + SO4-2 + 2.667 H2O
+        log_k -1.8015
+	-delta_H -18.5302 kJ/mol # Calculated enthalpy of reaction CdSO4:2.667H2O
 #	Enthalpy of formation:	-1729.3 kJ/mol
-        -analytic -5.0331e+001 -1.4983e-002 2.0271e+003 1.8665e+001 3.4440e+001
+        -analytic -5.0331e+1 -1.4983e-2 2.0271e+3 1.8665e+1 3.444e+1
 #       -Range:  0-200
 
 CdSO4:H2O
-       CdSO4:H2O  =  + 1.0000 Cd++ + 1.0000 H2O + 1.0000 SO4--
-        log_k           -1.6529
-	-delta_H	-31.6537	kJ/mol	# Calculated enthalpy of reaction	CdSO4:H2O
+       CdSO4:H2O = Cd+2 + H2O + SO4-2
+        log_k -1.6529
+	-delta_H -31.6537 kJ/mol # Calculated enthalpy of reaction CdSO4:H2O
 #	Enthalpy of formation:	-1239.68 kJ/mol
-        -analytic -1.7142e+001 -1.7295e-002 9.9184e+002 6.9943e+000 1.6849e+001
+        -analytic -1.7142e+1 -1.7295e-2 9.9184e+2 6.9943e+0 1.6849e+1
 #       -Range:  0-200
 
 CdSeO3
-       CdSeO3  =  + 1.0000 Cd++ + 1.0000 SeO3--
-        log_k           -8.8086
-	-delta_H	-9.92156	kJ/mol	# Calculated enthalpy of reaction	CdSeO3
+       CdSeO3 = Cd+2 + SeO3-2
+        log_k -8.8086
+	-delta_H -9.92156 kJ/mol # Calculated enthalpy of reaction CdSeO3
 #	Enthalpy of formation:	-575.169 kJ/mol
-        -analytic 7.1762e+000 -1.8892e-002 -1.4680e+003 -2.1984e+000 -2.4932e+001
+        -analytic 7.1762e+0 -1.8892e-2 -1.468e+3 -2.1984e+0 -2.4932e+1
 #       -Range:  0-200
 
 CdSeO4
-       CdSeO4  =  + 1.0000 Cd++ + 1.0000 SeO4--
-        log_k           -2.2132
-	-delta_H	-41.9836	kJ/mol	# Calculated enthalpy of reaction	CdSeO4
+       CdSeO4 = Cd+2 + SeO4-2
+        log_k -2.2132
+	-delta_H -41.9836 kJ/mol # Calculated enthalpy of reaction CdSeO4
 #	Enthalpy of formation:	-633.063 kJ/mol
-        -analytic -4.9901e+000 -1.9755e-002 7.3162e+002 2.5063e+000 1.2426e+001
+        -analytic -4.9901e+0 -1.9755e-2 7.3162e+2 2.5063e+0 1.2426e+1
 #       -Range:  0-200
 
 CdSiO3
-       CdSiO3 +2.0000 H+  =  + 1.0000 Cd++ + 1.0000 H2O + 1.0000 SiO2
-        log_k           7.5136
-	-delta_H	-50.3427	kJ/mol	# Calculated enthalpy of reaction	CdSiO3
+       CdSiO3 + 2 H+ = Cd+2 + H2O + SiO2
+        log_k 7.5136
+	-delta_H -50.3427 kJ/mol # Calculated enthalpy of reaction CdSiO3
 #	Enthalpy of formation:	-1189.09 kJ/mol
-        -analytic 2.6419e+002 6.2488e-002 -5.3518e+003 -1.0401e+002 -9.0973e+001
+        -analytic 2.6419e+2 6.2488e-2 -5.3518e+3 -1.0401e+2 -9.0973e+1
 #       -Range:  0-200
 
 Ce
-       Ce +3.0000 H+ +0.7500 O2  =  + 1.0000 Ce+++ + 1.5000 H2O
-        log_k           182.9563
-	-delta_H	-1120.06	kJ/mol	# Calculated enthalpy of reaction	Ce
+       Ce + 3 H+ + 0.75 O2 = Ce+3 + 1.5 H2O
+        log_k 182.9563
+	-delta_H -1120.06 kJ/mol # Calculated enthalpy of reaction Ce
 #	Enthalpy of formation:	0 kJ/mol
-        -analytic -5.1017e+001 -2.6149e-002 5.8511e+004 1.8382e+001 9.1302e+002
+        -analytic -5.1017e+1 -2.6149e-2 5.8511e+4 1.8382e+1 9.1302e+2
 #       -Range:  0-300
 
 Ce(OH)3
-       Ce(OH)3 +3.0000 H+  =  + 1.0000 Ce+++ + 3.0000 H2O
-        log_k           19.8852
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Ce(OH)3
+       Ce(OH)3 + 3 H+ = Ce+3 + 3 H2O
+        log_k 19.8852
+	-delta_H 0 # Not possible to calculate enthalpy of reaction Ce(OH)3
 #	Enthalpy of formation:	0 kcal/mol
 
 Ce(OH)3(am)
-       Ce(OH)3 +3.0000 H+  =  + 1.0000 Ce+++ + 3.0000 H2O
-        log_k           21.1852
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Ce(OH)3(am)
+       Ce(OH)3 + 3 H+ = Ce+3 + 3 H2O
+        log_k 21.1852
+	-delta_H 0 # Not possible to calculate enthalpy of reaction Ce(OH)3(am)
 #	Enthalpy of formation:	0 kcal/mol
 
 Ce2(CO3)3:8H2O
-       Ce2(CO3)3:8H2O +3.0000 H+  =  + 2.0000 Ce+++ + 3.0000 HCO3- + 8.0000 H2O
-        log_k           -4.1136
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Ce2(CO3)3:8H2O
+       Ce2(CO3)3:8H2O + 3 H+ = 2 Ce+3 + 3 HCO3- + 8 H2O
+        log_k -4.1136
+	-delta_H 0 # Not possible to calculate enthalpy of reaction Ce2(CO3)3:8H2O
 #	Enthalpy of formation:	0 kcal/mol
 
 Ce2O3
-       Ce2O3 +6.0000 H+  =  + 2.0000 Ce+++ + 3.0000 H2O
-        log_k           62.3000
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Ce2O3
+       Ce2O3 + 6 H+ = 2 Ce+3 + 3 H2O
+        log_k 62.3
+	-delta_H 0 # Not possible to calculate enthalpy of reaction Ce2O3
 #	Enthalpy of formation:	0 kcal/mol
 
 Ce3(PO4)4
-       Ce3(PO4)4 +4.0000 H+  =  + 3.0000 Ce++++ + 4.0000 HPO4--
-        log_k           -40.8127
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Ce3(PO4)4
+       Ce3(PO4)4 + 4 H+ = 3 Ce+4 + 4 HPO4-2
+        log_k -40.8127
+	-delta_H 0 # Not possible to calculate enthalpy of reaction Ce3(PO4)4
 #	Enthalpy of formation:	0 kcal/mol
 
 CeF3:.5H2O
-       CeF3:.5H2O  =  + 0.5000 H2O + 1.0000 Ce+++ + 3.0000 F-
-        log_k           -18.8000
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	CeF3:.5H2O
+       CeF3:.5H2O = 0.5 H2O + Ce+3 + 3 F-
+        log_k -18.8
+	-delta_H 0 # Not possible to calculate enthalpy of reaction CeF3:.5H2O
 #	Enthalpy of formation:	0 kcal/mol
 
 CeO2
-       CeO2 +4.0000 H+  =  + 1.0000 Ce++++ + 2.0000 H2O
-        log_k           -8.1600
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	CeO2
+       CeO2 + 4 H+ = Ce+4 + 2 H2O
+        log_k -8.16
+	-delta_H 0 # Not possible to calculate enthalpy of reaction CeO2
 #	Enthalpy of formation:	0 kcal/mol
 
 CePO4:10H2O
-       CePO4:10H2O +1.0000 H+  =  + 1.0000 Ce+++ + 1.0000 HPO4-- + 10.0000 H2O
-        log_k           -12.2782
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	CePO4:10H2O
+       CePO4:10H2O + H+ = Ce+3 + HPO4-2 + 10 H2O
+        log_k -12.2782
+	-delta_H 0 # Not possible to calculate enthalpy of reaction CePO4:10H2O
 #	Enthalpy of formation:	0 kcal/mol
 
 Celadonite
-        KMgAlSi4O10(OH)2 +6.0000 H+  =  + 1.0000 Al+++ + 1.0000 K+ + 1.0000 Mg++ + 4.0000 H2O + 4.0000 SiO2
-        log_k           7.4575
-	-delta_H	-74.3957	kJ/mol	# Calculated enthalpy of reaction	Celadonite
+        KMgAlSi4O10(OH)2 + 6 H+ = Al+3 + K+ + Mg+2 + 4 H2O + 4 SiO2
+        log_k 7.4575
+	-delta_H -74.3957 kJ/mol # Calculated enthalpy of reaction Celadonite
 #	Enthalpy of formation:	-1394.9 kcal/mol
-        -analytic -3.3097e+001 1.7989e-002 1.8919e+004 -2.1219e+000 -2.0588e+006
+        -analytic -3.3097e+1 1.7989e-2 1.8919e+4 -2.1219e+0 -2.0588e+6
 #       -Range:  0-300
 
 Celestite
-        SrSO4  =  + 1.0000 SO4-- + 1.0000 Sr++
-        log_k           -5.6771
-	-delta_H	-7.40568	kJ/mol	# Calculated enthalpy of reaction	Celestite
+        SrSO4 = SO4-2 + Sr+2
+        log_k -5.6771
+	-delta_H -7.40568 kJ/mol # Calculated enthalpy of reaction Celestite
 #	Enthalpy of formation:	-347.3 kcal/mol
-        -analytic -1.9063e+002 -7.4552e-002 3.9050e+003 7.8416e+001 6.0991e+001
+        -analytic -1.9063e+2 -7.4552e-2 3.905e+3 7.8416e+1 6.0991e+1
 #       -Range:  0-300
 
 Cerussite
-        PbCO3 +1.0000 H+  =  + 1.0000 HCO3- + 1.0000 Pb++
-        log_k           -3.2091
-	-delta_H	13.8992	kJ/mol	# Calculated enthalpy of reaction	Cerussite
+        PbCO3 + H+ = HCO3- + Pb+2
+        log_k -3.2091
+	-delta_H 13.8992 kJ/mol # Calculated enthalpy of reaction Cerussite
 #	Enthalpy of formation:	-168 kcal/mol
-        -analytic -1.2887e+002 -4.4372e-002 2.2336e+003 5.3091e+001 3.4891e+001
+        -analytic -1.2887e+2 -4.4372e-2 2.2336e+3 5.3091e+1 3.4891e+1
 #       -Range:  0-300
 
 Chalcanthite
-        CuSO4:5H2O  =  + 1.0000 Cu++ + 1.0000 SO4-- + 5.0000 H2O
-        log_k           -2.6215
-	-delta_H	6.57556	kJ/mol	# Calculated enthalpy of reaction	Chalcanthite
+        CuSO4:5H2O = Cu+2 + SO4-2 + 5 H2O
+        log_k -2.6215
+	-delta_H 6.57556 kJ/mol # Calculated enthalpy of reaction Chalcanthite
 #	Enthalpy of formation:	-2279.68 kJ/mol
-        -analytic -1.1262e+002 -1.5544e-002 3.6176e+003 4.1420e+001 6.1471e+001
+        -analytic -1.1262e+2 -1.5544e-2 3.6176e+3 4.142e+1 6.1471e+1
 #       -Range:  0-200
 
 Chalcedony
-        SiO2  =  + 1.0000 SiO2
-        log_k           -3.7281
-	-delta_H	31.4093	kJ/mol	# Calculated enthalpy of reaction	Chalcedony
+        SiO2 = SiO2
+        log_k -3.7281
+	-delta_H 31.4093 kJ/mol # Calculated enthalpy of reaction Chalcedony
 #	Enthalpy of formation:	-217.282 kcal/mol
-        -analytic -9.0068e+000 9.3241e-003 4.0535e+003 -1.0830e+000 -7.5077e+005
+        -analytic -9.0068e+0 9.3241e-3 4.0535e+3 -1.083e+0 -7.5077e+5
 #       -Range:  0-300
 
 Chalcocite
-        Cu2S +1.0000 H+  =  + 1.0000 HS- + 2.0000 Cu+
-        log_k           -34.7342
-	-delta_H	206.748	kJ/mol	# Calculated enthalpy of reaction	Chalcocite
+        Cu2S + H+ = HS- + 2 Cu+
+        log_k -34.7342
+	-delta_H 206.748 kJ/mol # Calculated enthalpy of reaction Chalcocite
 #	Enthalpy of formation:	-19 kcal/mol
-        -analytic -1.3703e+002 -4.0727e-002 -7.1694e+003 5.5963e+001 -1.1183e+002
+        -analytic -1.3703e+2 -4.0727e-2 -7.1694e+3 5.5963e+1 -1.1183e+2
 #       -Range:  0-300
 
 Chalcocyanite
-        CuSO4  =  + 1.0000 Cu++ + 1.0000 SO4--
-        log_k           2.9239
-	-delta_H	-72.5128	kJ/mol	# Calculated enthalpy of reaction	Chalcocyanite
+        CuSO4 = Cu+2 + SO4-2
+        log_k 2.9239
+	-delta_H -72.5128 kJ/mol # Calculated enthalpy of reaction Chalcocyanite
 #	Enthalpy of formation:	-771.4 kJ/mol
-        -analytic 5.8173e+000 -1.6933e-002 2.0097e+003 -1.8583e+000 3.4126e+001
+        -analytic 5.8173e+0 -1.6933e-2 2.0097e+3 -1.8583e+0 3.4126e+1
 #       -Range:  0-200
 
 Chalcopyrite
-        CuFeS2 +2.0000 H+  =  + 1.0000 Cu++ + 1.0000 Fe++ + 2.0000 HS-
-        log_k           -32.5638
-	-delta_H	127.206	kJ/mol	# Calculated enthalpy of reaction	Chalcopyrite
+        CuFeS2 + 2 H+ = Cu+2 + Fe+2 + 2 HS-
+        log_k -32.5638
+	-delta_H 127.206 kJ/mol # Calculated enthalpy of reaction Chalcopyrite
 #	Enthalpy of formation:	-44.453 kcal/mol
-        -analytic -3.1575e+002 -9.8947e-002 8.3400e+002 1.2522e+002 1.3106e+001
+        -analytic -3.1575e+2 -9.8947e-2 8.34e+2 1.2522e+2 1.3106e+1
 #       -Range:  0-300
 
 Chamosite-7A
-        Fe2Al2SiO5(OH)4 +10.0000 H+  =  + 1.0000 SiO2 + 2.0000 Al+++ + 2.0000 Fe++ + 7.0000 H2O
-        log_k           32.8416
-	-delta_H	-364.213	kJ/mol	# Calculated enthalpy of reaction	Chamosite-7A
+        Fe2Al2SiO5(OH)4 + 10 H+ = SiO2 + 2 Al+3 + 2 Fe+2 + 7 H2O
+        log_k 32.8416
+	-delta_H -364.213 kJ/mol # Calculated enthalpy of reaction Chamosite-7A
 #	Enthalpy of formation:	-902.407 kcal/mol
-        -analytic -2.5581e+002 -7.0890e-002 2.4619e+004 9.1789e+001 3.8424e+002
+        -analytic -2.5581e+2 -7.089e-2 2.4619e+4 9.1789e+1 3.8424e+2
 #       -Range:  0-300
 
 Chlorargyrite
-        AgCl  =  + 1.0000 Ag+ + 1.0000 Cl-
-        log_k           -9.7453
-	-delta_H	65.739	kJ/mol	# Calculated enthalpy of reaction	Chlorargyrite
+        AgCl = Ag+ + Cl-
+        log_k -9.7453
+	-delta_H 65.739 kJ/mol # Calculated enthalpy of reaction Chlorargyrite
 #	Enthalpy of formation:	-30.37 kcal/mol
-        -analytic -9.6834e+001 -3.4624e-002 -1.1820e+003 4.0962e+001 -1.8415e+001
+        -analytic -9.6834e+1 -3.4624e-2 -1.182e+3 4.0962e+1 -1.8415e+1
 #       -Range:  0-300
 
 Chloromagnesite
-        MgCl2  =  + 1.0000 Mg++ + 2.0000 Cl-
-        log_k           21.8604
-	-delta_H	-158.802	kJ/mol	# Calculated enthalpy of reaction	Chloromagnesite
+        MgCl2 = Mg+2 + 2 Cl-
+        log_k 21.8604
+	-delta_H -158.802 kJ/mol # Calculated enthalpy of reaction Chloromagnesite
 #	Enthalpy of formation:	-641.317 kJ/mol
-        -analytic -2.3640e+002 -8.2017e-002 1.3480e+004 9.5963e+001 2.1042e+002
+        -analytic -2.364e+2 -8.2017e-2 1.348e+4 9.5963e+1 2.1042e+2
 #       -Range:  0-300
 
 Chromite
-        FeCr2O4 +8.0000 H+  =  + 1.0000 Fe++ + 2.0000 Cr+++ + 4.0000 H2O
-        log_k           15.1685
-	-delta_H	-267.755	kJ/mol	# Calculated enthalpy of reaction	Chromite
+        FeCr2O4 + 8 H+ = Fe+2 + 2 Cr+3 + 4 H2O
+        log_k 15.1685
+	-delta_H -267.755 kJ/mol # Calculated enthalpy of reaction Chromite
 #	Enthalpy of formation:	-1444.83 kJ/mol
-        -analytic -1.9060e+002 -2.5695e-002 1.9465e+004 5.9865e+001 3.0379e+002
+        -analytic -1.906e+2 -2.5695e-2 1.9465e+4 5.9865e+1 3.0379e+2
 #       -Range:  0-300
 
 Chrysocolla
-        CuSiH4O5 +2.0000 H+  =  + 1.0000 Cu++ + 1.0000 SiO2 + 3.0000 H2O
-        log_k           6.2142
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Chrysocolla
+        CuSiH4O5 + 2 H+ = Cu+2 + SiO2 + 3 H2O
+        log_k 6.2142
+	-delta_H 0 # Not possible to calculate enthalpy of reaction Chrysocolla
 #	Enthalpy of formation:	0 kcal/mol
 
 Chrysotile
-        Mg3Si2O5(OH)4 +6.0000 H+  =  + 2.0000 SiO2 + 3.0000 Mg++ + 5.0000 H2O
-        log_k           31.1254
-	-delta_H	-218.041	kJ/mol	# Calculated enthalpy of reaction	Chrysotile
+        Mg3Si2O5(OH)4 + 6 H+ = 2 SiO2 + 3 Mg+2 + 5 H2O
+        log_k 31.1254
+	-delta_H -218.041 kJ/mol # Calculated enthalpy of reaction Chrysotile
 #	Enthalpy of formation:	-1043.12 kcal/mol
-        -analytic -9.2462e+001 -1.1359e-002 1.8312e+004 2.9289e+001 -6.2342e+005
+        -analytic -9.2462e+1 -1.1359e-2 1.8312e+4 2.9289e+1 -6.2342e+5
 #       -Range:  0-300
 
 Cinnabar
-        HgS +1.0000 H+  =  + 1.0000 HS- + 1.0000 Hg++
-        log_k           -38.9666
-	-delta_H	207.401	kJ/mol	# Calculated enthalpy of reaction	Cinnabar
+        HgS + H+ = HS- + Hg+2
+        log_k -38.9666
+	-delta_H 207.401 kJ/mol # Calculated enthalpy of reaction Cinnabar
 #	Enthalpy of formation:	-12.75 kcal/mol
-        -analytic -1.5413e+002 -4.6846e-002 -6.9806e+003 6.1639e+001 -1.0888e+002
+        -analytic -1.5413e+2 -4.6846e-2 -6.9806e+3 6.1639e+1 -1.0888e+2
 #       -Range:  0-300
 
 Claudetite
-        As2O3 +3.0000 H2O  =  + 2.0000 H+ + 2.0000 H2AsO3-
-        log_k           -19.7647
-	-delta_H	82.3699	kJ/mol	# Calculated enthalpy of reaction	Claudetite
+        As2O3 + 3 H2O = 2 H+ + 2 H2AsO3-
+        log_k -19.7647
+	-delta_H 82.3699 kJ/mol # Calculated enthalpy of reaction Claudetite
 #	Enthalpy of formation:	-654.444 kJ/mol
-        -analytic -1.4164e+002 -6.3704e-002 -2.1679e+003 5.9856e+001 -3.3787e+001
+        -analytic -1.4164e+2 -6.3704e-2 -2.1679e+3 5.9856e+1 -3.3787e+1
 #       -Range:  0-300
 
 Clausthalite
-        PbSe  =  + 1.0000 Pb++ + 1.0000 Se--
-        log_k           -36.2531
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Clausthalite
+        PbSe = Pb+2 + Se-2
+        log_k -36.2531
+	-delta_H 0 # Not possible to calculate enthalpy of reaction Clausthalite
 #	Enthalpy of formation:	-102.9 kJ/mol
-        -analytic -2.6473e+001 -1.0666e-002 -8.5540e+003 8.9226e+000 -1.3347e+002
+        -analytic -2.6473e+1 -1.0666e-2 -8.554e+3 8.9226e+0 -1.3347e+2
 #       -Range:  0-300
 
 Clinochalcomenite
-        CuSeO3:2H2O  =  + 1.0000 Cu++ + 1.0000 SeO3-- + 2.0000 H2O
-        log_k           -6.7873
-	-delta_H	-31.6645	kJ/mol	# Calculated enthalpy of reaction	Clinochalcomenite
+        CuSeO3:2H2O = Cu+2 + SeO3-2 + 2 H2O
+        log_k -6.7873
+	-delta_H -31.6645 kJ/mol # Calculated enthalpy of reaction Clinochalcomenite
 #	Enthalpy of formation:	-235.066 kcal/mol
-        -analytic -4.6465e+001 -1.8071e-002 2.0307e+003 1.5455e+001 3.4499e+001
+        -analytic -4.6465e+1 -1.8071e-2 2.0307e+3 1.5455e+1 3.4499e+1
 #       -Range:  0-200
 
 Clinochlore-14A
-        Mg5Al2Si3O10(OH)8 +16.0000 H+  =  + 2.0000 Al+++ + 3.0000 SiO2 + 5.0000 Mg++ + 12.0000 H2O
-        log_k           67.2391
-	-delta_H	-612.379	kJ/mol	# Calculated enthalpy of reaction	Clinochlore-14A
+        Mg5Al2Si3O10(OH)8 + 16 H+ = 2 Al+3 + 3 SiO2 + 5 Mg+2 + 12 H2O
+        log_k 67.2391
+	-delta_H -612.379 kJ/mol # Calculated enthalpy of reaction Clinochlore-14A
 #	Enthalpy of formation:	-2116.96 kcal/mol
-        -analytic -2.0441e+002 -6.2268e-002 3.5388e+004 6.9239e+001 5.5225e+002
+        -analytic -2.0441e+2 -6.2268e-2 3.5388e+4 6.9239e+1 5.5225e+2
 #       -Range:  0-300
 
 Clinochlore-7A
-        Mg5Al2Si3O10(OH)8 +16.0000 H+  =  + 2.0000 Al+++ + 3.0000 SiO2 + 5.0000 Mg++ + 12.0000 H2O
-        log_k           70.6124
-	-delta_H	-628.14	kJ/mol	# Calculated enthalpy of reaction	Clinochlore-7A
+        Mg5Al2Si3O10(OH)8 + 16 H+ = 2 Al+3 + 3 SiO2 + 5 Mg+2 + 12 H2O
+        log_k 70.6124
+	-delta_H -628.14 kJ/mol # Calculated enthalpy of reaction Clinochlore-7A
 #	Enthalpy of formation:	-2113.2 kcal/mol
-        -analytic -2.1644e+002 -6.4187e-002 3.6548e+004 7.4123e+001 5.7037e+002
+        -analytic -2.1644e+2 -6.4187e-2 3.6548e+4 7.4123e+1 5.7037e+2
 #       -Range:  0-300
 
 Clinoptilolite
 #        Na.954K.543Ca.761Mg.124Sr.036Ba.062Mn.002Al3.45F +13.8680 H+  =  + 0.0020 Mn++ + 0.0170 Fe+++ + 0.0360 Sr++ + 0.0620 Ba++ + 0.1240 Mg++ + 0.5430 K+ + 0.7610 Ca++ + 0.9540 Na+ + 3.4500 Al+++ + 14.5330 SiO2 17.8560 H2O
-         Na.954K.543Ca.761Mg.124Sr.036Ba.062Mn.002Al3.45Fe.017Si14.5330O46.922H21.844 +13.8680 H+  =  + 0.0020 Mn++ + 0.0170 Fe+++ + 0.0360 Sr++ + 0.0620 Ba++ + 0.1240 Mg++ + 0.5430 K+ + 0.7610 Ca++ + 0.9540 Na+ + 3.4500 Al+++ + 14.5330 SiO2 + 17.8560 H2O 
-        log_k           -9.7861
-	-delta_H	-20.8784	kJ/mol	# Calculated enthalpy of reaction	Clinoptilolite
+         Na.954K.543Ca.761Mg.124Sr.036Ba.062Mn.002Al3.45Fe.017Si14.533O46.922H21.844 + 13.868 H+ = 0.002 Mn+2 + 0.017 Fe+3 + 0.036 Sr+2 + 0.062 Ba+2 + 0.124 Mg+2 + 0.543 K+ + 0.761 Ca+2 + 0.954 Na+ + 3.45 Al+3 + 14.533 SiO2 + 17.856 H2O
+        log_k -9.7861
+	-delta_H -20.8784 kJ/mol # Calculated enthalpy of reaction Clinoptilolite
 #	Enthalpy of formation:	-20587.8 kJ/mol
-        -analytic -1.3213e+000 6.4960e-002 5.0630e+004 -4.6120e+001 -7.4699e+006
+        -analytic -1.3213e+0 6.496e-2 5.063e+4 -4.612e+1 -7.4699e+6
 #       -Range:  0-300
 
 Clinoptilolite-Ca
-        Ca1.7335Al3.45Fe.017Si14.533O36:10.922H2O +13.8680 H+  =  + 0.0170 Fe+++ + 1.7335 Ca++ + 3.4500 Al+++ + 14.5330 SiO2 + 17.8560 H2O
-        log_k           -7.0095
-	-delta_H	-74.6745	kJ/mol	# Calculated enthalpy of reaction	Clinoptilolite-Ca
+        Ca1.7335Al3.45Fe.017Si14.533O36:10.922H2O + 13.868 H+ = 0.017 Fe+3 + 1.7335 Ca+2 + 3.45 Al+3 + 14.533 SiO2 + 17.856 H2O
+        log_k -7.0095
+	-delta_H -74.6745 kJ/mol # Calculated enthalpy of reaction Clinoptilolite-Ca
 #	Enthalpy of formation:	-4919.84 kcal/mol
-        -analytic -4.4820e+001 5.3696e-002 5.4878e+004 -3.1459e+001 -7.5491e+006
+        -analytic -4.482e+1 5.3696e-2 5.4878e+4 -3.1459e+1 -7.5491e+6
 #       -Range:  0-300
 
 Clinoptilolite-Cs
-        Cs3.467Al3.45Fe.017Si14.533O36:10.922H2O +13.8680 H+  =  + 0.0170 Fe+++ + 3.4500 Al+++ + 3.4670 Cs+ + 14.5330 SiO2 + 17.8560 H2O
-        log_k           -13.0578
-	-delta_H	96.9005	kJ/mol	# Calculated enthalpy of reaction	Clinoptilolite-Cs
+        Cs3.467Al3.45Fe.017Si14.533O36:10.922H2O + 13.868 H+ = 0.017 Fe+3 + 3.45 Al+3 + 3.467 Cs+ + 14.533 SiO2 + 17.856 H2O
+        log_k -13.0578
+	-delta_H 96.9005 kJ/mol # Calculated enthalpy of reaction Clinoptilolite-Cs
 #	Enthalpy of formation:	-4949.65 kcal/mol
-        -analytic -8.4746e+000 7.1997e-002 4.9675e+004 -4.1406e+001 -8.0632e+006
+        -analytic -8.4746e+0 7.1997e-2 4.9675e+4 -4.1406e+1 -8.0632e+6
 #       -Range:  0-300
 
 Clinoptilolite-K
-        K3.467Al3.45Fe.017Si14.533O36:10.922H2O +13.8680 H+  =  + 0.0170 Fe+++ + 3.4500 Al+++ + 3.4670 K+ + 14.5330 SiO2 + 17.8560 H2O
-        log_k           -10.9485
-	-delta_H	67.4862	kJ/mol	# Calculated enthalpy of reaction	Clinoptilolite-K
+        K3.467Al3.45Fe.017Si14.533O36:10.922H2O + 13.868 H+ = 0.017 Fe+3 + 3.45 Al+3 + 3.467 K+ + 14.533 SiO2 + 17.856 H2O
+        log_k -10.9485
+	-delta_H 67.4862 kJ/mol # Calculated enthalpy of reaction Clinoptilolite-K
 #	Enthalpy of formation:	-4937.77 kcal/mol
-        -analytic 1.1697e+001 6.9480e-002 4.7718e+004 -4.7442e+001 -7.6907e+006
+        -analytic 1.1697e+1 6.948e-2 4.7718e+4 -4.7442e+1 -7.6907e+6
 #       -Range:  0-300
 
 Clinoptilolite-NH4
-        (NH4)3.467Al3.45Fe.017Si14.533O36:10.922H2O +10.4010 H+  =  + 0.0170 Fe+++ + 3.4500 Al+++ + 3.4670 NH3 + 14.5330 SiO2 + 17.8560 H2O
-        log_k           -42.4791
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Clinoptilolite-NH4
+        (NH4)3.467Al3.45Fe.017Si14.533O36:10.922H2O + 10.401 H+ = 0.017 Fe+3 + 3.45 Al+3 + 3.467 NH3 + 14.533 SiO2 + 17.856 H2O
+        log_k -42.4791
+	-delta_H 0 # Not possible to calculate enthalpy of reaction Clinoptilolite-NH4
 #	Enthalpy of formation:	0 kcal/mol
 
 Clinoptilolite-Na
-        Na3.467Al3.45Fe.017Si14.533O36:10.922H2O +13.8680 H+  =  + 0.0170 Fe+++ + 3.4500 Al+++ + 3.4670 Na+ + 14.5330 SiO2 + 17.8560 H2O
-        log_k           -7.1363
-	-delta_H	2.32824	kJ/mol	# Calculated enthalpy of reaction	Clinoptilolite-Na
+        Na3.467Al3.45Fe.017Si14.533O36:10.922H2O + 13.868 H+ = 0.017 Fe+3 + 3.45 Al+3 + 3.467 Na+ + 14.533 SiO2 + 17.856 H2O
+        log_k -7.1363
+	-delta_H 2.32824 kJ/mol # Calculated enthalpy of reaction Clinoptilolite-Na
 #	Enthalpy of formation:	-4912.36 kcal/mol
-        -analytic -3.4572e+001 6.8377e-002 5.1962e+004 -3.3426e+001 -7.5586e+006
+        -analytic -3.4572e+1 6.8377e-2 5.1962e+4 -3.3426e+1 -7.5586e+6
 #       -Range:  0-300
 
 Clinoptilolite-Sr
-        Sr1.7335Al3.45Fe.017Si14.533O36:10.922H2O +13.8680 H+  =  + 0.0170 Fe+++ + 1.7335 Sr++ + 3.4500 Al+++ + 14.5330 SiO2 + 17.8560 H2O
-        log_k           -7.1491
-	-delta_H	-66.2129	kJ/mol	# Calculated enthalpy of reaction	Clinoptilolite-Sr
+        Sr1.7335Al3.45Fe.017Si14.533O36:10.922H2O + 13.868 H+ = 0.017 Fe+3 + 1.7335 Sr+2 + 3.45 Al+3 + 14.533 SiO2 + 17.856 H2O
+        log_k -7.1491
+	-delta_H -66.2129 kJ/mol # Calculated enthalpy of reaction Clinoptilolite-Sr
 #	Enthalpy of formation:	-4925.1 kcal/mol
-        -analytic 3.2274e+001 6.7050e-002 5.0880e+004 -5.9597e+001 -7.3876e+006
+        -analytic 3.2274e+1 6.705e-2 5.088e+4 -5.9597e+1 -7.3876e+6
 #       -Range:  0-300
 
 Clinoptilolite-dehy
 #        Sr.036Mg.124Ca.761Mn.002Ba.062K.543Na.954Al3.45F +13.8680 H+  =  + 0.0020 Mn++ + 0.0170 Fe+++ + 0.0360 Sr++ + 0.0620 Ba++ + 0.1240 Mg++ + 0.5430 K+ + 0.7610 Ca++ + 0.9540 Na+ + 3.4500 Al+++ + 6.9340 H2O 14.5330 SiO2
-        Sr.036Mg.124Ca.761Mn.002Ba.062K.543Na.954Al3.45Fe.017Si14.533O36 +13.8680 H+  =  + 0.0020 Mn++ + 0.0170 Fe+++ + 0.0360 Sr++ + 0.0620 Ba++ + 0.1240 Mg++ + 0.5430 K+ + 0.7610 Ca++ + 0.9540 Na+ + 3.4500 Al+++ + 6.9340 H2O + 14.5330 SiO2 
-        log_k           25.8490
-	-delta_H	-276.592	kJ/mol	# Calculated enthalpy of reaction	Clinoptilolite-dehy
+        Sr.036Mg.124Ca.761Mn.002Ba.062K.543Na.954Al3.45Fe.017Si14.533O36 + 13.868 H+ = 0.002 Mn+2 + 0.017 Fe+3 + 0.036 Sr+2 + 0.062 Ba+2 + 0.124 Mg+2 + 0.543 K+ + 0.761 Ca+2 + 0.954 Na+ + 3.45 Al+3 + 6.934 H2O + 14.533 SiO2
+        log_k 25.849
+	-delta_H -276.592 kJ/mol # Calculated enthalpy of reaction Clinoptilolite-dehy
 #	Enthalpy of formation:	-17210.2 kJ/mol
-        -analytic -2.0505e+002 6.0155e-002 8.2682e+004 1.5333e+001 -9.1369e+006
+        -analytic -2.0505e+2 6.0155e-2 8.2682e+4 1.5333e+1 -9.1369e+6
 #       -Range:  0-300
 
 Clinoptilolite-dehy-Ca
-        Ca1.7335Al3.45Fe.017Si14.533O36 +13.8680 H+  =  + 0.0170 Fe+++ + 1.7335 Ca++ + 3.4500 Al+++ + 6.9340 H2O + 14.5330 SiO2
-        log_k           28.6255
-	-delta_H	-329.278	kJ/mol	# Calculated enthalpy of reaction	Clinoptilolite-dehy-Ca
+        Ca1.7335Al3.45Fe.017Si14.533O36 + 13.868 H+ = 0.017 Fe+3 + 1.7335 Ca+2 + 3.45 Al+3 + 6.934 H2O + 14.533 SiO2
+        log_k 28.6255
+	-delta_H -329.278 kJ/mol # Calculated enthalpy of reaction Clinoptilolite-dehy-Ca
 #	Enthalpy of formation:	-4112.83 kcal/mol
-        -analytic -1.2948e+002 6.5698e-002 8.0229e+004 -1.2812e+001 -8.8320e+006
+        -analytic -1.2948e+2 6.5698e-2 8.0229e+4 -1.2812e+1 -8.832e+6
 #       -Range:  0-300
 
 Clinoptilolite-dehy-Cs
-        Cs3.467Al3.45Fe.017Si14.533O36 +13.8680 H+  =  + 0.0170 Fe+++ + 3.4500 Al+++ + 3.4670 Cs+ + 6.9340 H2O + 14.5330 SiO2
-        log_k           22.5771
-	-delta_H	-164.837	kJ/mol	# Calculated enthalpy of reaction	Clinoptilolite-dehy-Cs
+        Cs3.467Al3.45Fe.017Si14.533O36 + 13.868 H+ = 0.017 Fe+3 + 3.45 Al+3 + 3.467 Cs+ + 6.934 H2O + 14.533 SiO2
+        log_k 22.5771
+	-delta_H -164.837 kJ/mol # Calculated enthalpy of reaction Clinoptilolite-dehy-Cs
 #	Enthalpy of formation:	-4140.93 kcal/mol
-        -analytic -1.2852e+002 7.9047e-002 7.7262e+004 -1.0422e+001 -9.4504e+006
+        -analytic -1.2852e+2 7.9047e-2 7.7262e+4 -1.0422e+1 -9.4504e+6
 #       -Range:  0-300
 
 Clinoptilolite-dehy-K
-        K3.467Al3.45Fe.017Si14.533O36 +13.8680 H+  =  + 0.0170 Fe+++ + 3.4500 Al+++ + 3.4670 K+ + 6.9340 H2O + 14.5330 SiO2
-        log_k           24.6865
-	-delta_H	-191.289	kJ/mol	# Calculated enthalpy of reaction	Clinoptilolite-dehy-K
+        K3.467Al3.45Fe.017Si14.533O36 + 13.868 H+ = 0.017 Fe+3 + 3.45 Al+3 + 3.467 K+ + 6.934 H2O + 14.533 SiO2
+        log_k 24.6865
+	-delta_H -191.289 kJ/mol # Calculated enthalpy of reaction Clinoptilolite-dehy-K
 #	Enthalpy of formation:	-4129.76 kcal/mol
-        -analytic -1.2241e+002 7.4761e-002 7.6067e+004 -1.1315e+001 -9.1389e+006
+        -analytic -1.2241e+2 7.4761e-2 7.6067e+4 -1.1315e+1 -9.1389e+6
 #       -Range:  0-300
 
 Clinoptilolite-dehy-NH4
-        (NH4)3.467Al3.45Fe.017Si14.533O36 +10.4010 H+  =  + 0.0170 Fe+++ + 3.4500 Al+++ + 3.4670 NH3 + 6.9340 H2O + 14.5330 SiO2
-        log_k           -6.8441
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Clinoptilolite-dehy-NH4
+        (NH4)3.467Al3.45Fe.017Si14.533O36 + 10.401 H+ = 0.017 Fe+3 + 3.45 Al+3 + 3.467 NH3 + 6.934 H2O + 14.533 SiO2
+        log_k -6.8441
+	-delta_H 0 # Not possible to calculate enthalpy of reaction Clinoptilolite-dehy-NH4
 #	Enthalpy of formation:	0 kcal/mol
 
 Clinoptilolite-dehy-Na
-        Na3.467Al3.45Fe.017Si14.533O36 +13.8680 H+  =  + 0.0170 Fe+++ + 3.4500 Al+++ + 3.4670 Na+ + 6.9340 H2O + 14.5330 SiO2
-        log_k           28.4987
-	-delta_H	-253.798	kJ/mol	# Calculated enthalpy of reaction	Clinoptilolite-dehy-Na
+        Na3.467Al3.45Fe.017Si14.533O36 + 13.868 H+ = 0.017 Fe+3 + 3.45 Al+3 + 3.467 Na+ + 6.934 H2O + 14.533 SiO2
+        log_k 28.4987
+	-delta_H -253.798 kJ/mol # Calculated enthalpy of reaction Clinoptilolite-dehy-Na
 #	Enthalpy of formation:	-4104.98 kcal/mol
-        -analytic -1.4386e+002 7.6846e-002 7.8723e+004 -5.9741e+000 -8.9159e+006
+        -analytic -1.4386e+2 7.6846e-2 7.8723e+4 -5.9741e+0 -8.9159e+6
 #       -Range:  0-300
 
 Clinoptilolite-dehy-Sr
-        Sr1.7335Al3.45Fe.017Si14.533O36 +13.8680 H+  =  + 0.0170 Fe+++ + 1.7335 Sr++ + 3.4500 Al+++ + 6.9340 H2O + 14.5330 SiO2
-        log_k           28.4859
-	-delta_H	-321.553	kJ/mol	# Calculated enthalpy of reaction	Clinoptilolite-dehy-Sr
+        Sr1.7335Al3.45Fe.017Si14.533O36 + 13.868 H+ = 0.017 Fe+3 + 1.7335 Sr+2 + 3.45 Al+3 + 6.934 H2O + 14.533 SiO2
+        log_k 28.4859
+	-delta_H -321.553 kJ/mol # Calculated enthalpy of reaction Clinoptilolite-dehy-Sr
 #	Enthalpy of formation:	-4117.92 kcal/mol
-        -analytic -1.8410e+002 6.0457e-002 8.3626e+004 6.4304e+000 -9.0962e+006
+        -analytic -1.841e+2 6.0457e-2 8.3626e+4 6.4304e+0 -9.0962e+6
 #       -Range:  0-300
 
 Clinoptilolite-hy-Ca
 #        Ca1.7335Al3.45Fe.017Si14.533036 +13.8680 H+  =  + 0.0170 Fe+++ + 1.7335 Ca++ + 3.4500 Al+++ + 14.5330 SiO2 + 18.5790 H2O
-        Ca1.7335Al3.45Fe.017Si14.533O36:11.645H2O +13.8680 H+  =  + 0.0170 Fe+++ + 1.7335 Ca++ + 3.4500 Al+++ + 14.5330 SiO2 + 18.5790 H2O 
-        log_k           -7.0108
-	-delta_H	-65.4496	kJ/mol	# Calculated enthalpy of reaction	Clinoptilolite-hy-Ca
+        Ca1.7335Al3.45Fe.017Si14.533O36:11.645H2O + 13.868 H+ = 0.017 Fe+3 + 1.7335 Ca+2 + 3.45 Al+3 + 14.533 SiO2 + 18.579 H2O
+        log_k -7.0108
+	-delta_H -65.4496 kJ/mol # Calculated enthalpy of reaction Clinoptilolite-hy-Ca
 #	Enthalpy of formation:	-4971.44 kcal/mol
-        -analytic 8.6833e+001 7.1520e-002 4.6854e+004 -7.8023e+001 -7.0900e+006
+        -analytic 8.6833e+1 7.152e-2 4.6854e+4 -7.8023e+1 -7.09e+6
 #       -Range:  0-300
 
 Clinoptilolite-hy-Cs
 #        Cs3.467Al3.45Fe.017Si14.533036 +13.8680 H+  =  + 0.0170 Fe+++ + 3.4500 Al+++ + 3.4670 Cs+ + 13.1640 H2O + 14.5330 SiO2
-        Cs3.467Al3.45Fe.017Si14.533O36:6.23H2O +13.8680 H+  =  + 0.0170 Fe+++ + 3.4500 Al+++ + 3.4670 Cs+ + 13.1640 H2O + 14.5330 SiO2 
-        log_k           -13.0621
-	-delta_H	44.6397	kJ/mol	# Calculated enthalpy of reaction	Clinoptilolite-hy-Cs
+        Cs3.467Al3.45Fe.017Si14.533O36:6.23H2O + 13.868 H+ = 0.017 Fe+3 + 3.45 Al+3 + 3.467 Cs+ + 13.164 H2O + 14.533 SiO2
+        log_k -13.0621
+	-delta_H 44.6397 kJ/mol # Calculated enthalpy of reaction Clinoptilolite-hy-Cs
 #	Enthalpy of formation:	-4616.61 kcal/mol
-        -analytic -2.3362e+001 7.4922e-002 5.4544e+004 -4.1092e+001 -8.3387e+006
+        -analytic -2.3362e+1 7.4922e-2 5.4544e+4 -4.1092e+1 -8.3387e+6
 #       -Range:  0-300
 
 Clinoptilolite-hy-K
 #        K3.467Al3.45Fe.017Si14.533036 +13.8680 H+  =  + 0.0170 Fe+++ + 3.4500 Al+++ + 3.4670 K+ + 14.4330 H2O + 14.5330 SiO2
-        K3.467Al3.45Fe.017Si14.533O36:7.499H2O +13.8680 H+  =  + 0.0170 Fe+++ + 3.4500 Al+++ + 3.4670 K+ + 14.4330 H2O + 14.5330 SiO2 
-        log_k           -10.9523
-	-delta_H	29.5879	kJ/mol	# Calculated enthalpy of reaction	Clinoptilolite-hy-K
+        K3.467Al3.45Fe.017Si14.533O36:7.499H2O + 13.868 H+ = 0.017 Fe+3 + 3.45 Al+3 + 3.467 K+ + 14.433 H2O + 14.533 SiO2
+        log_k -10.9523
+	-delta_H 29.5879 kJ/mol # Calculated enthalpy of reaction Clinoptilolite-hy-K
 #	Enthalpy of formation:	-4694.86 kcal/mol
-        -analytic 1.6223e+001 7.3919e-002 5.0447e+004 -5.2790e+001 -7.8484e+006
+        -analytic 1.6223e+1 7.3919e-2 5.0447e+4 -5.279e+1 -7.8484e+6
 #       -Range:  0-300
 
 Clinoptilolite-hy-Na
 #        Na3.467Al3.45Fe.017Si14.533036 +13.8680 H+  =  + 0.0170 Fe+++ + 3.4500 Al+++ + 3.4670 Na+ + 14.5330 SiO2 + 17.8110 H2O
-        Na3.467Al3.45Fe.017Si14.533O36:10.877H2O +13.8680 H+  =  + 0.0170 Fe+++ + 3.4500 Al+++ + 3.4670 Na+ + 14.5330 SiO2 + 17.8110 H2O 
-        log_k           -7.1384
-	-delta_H	1.88166	kJ/mol	# Calculated enthalpy of reaction	Clinoptilolite-hy-Na
+        Na3.467Al3.45Fe.017Si14.533O36:10.877H2O + 13.868 H+ = 0.017 Fe+3 + 3.45 Al+3 + 3.467 Na+ + 14.533 SiO2 + 17.811 H2O
+        log_k -7.1384
+	-delta_H 1.88166 kJ/mol # Calculated enthalpy of reaction Clinoptilolite-hy-Na
 #	Enthalpy of formation:	-4909.18 kcal/mol
-        -analytic -8.4189e+000 7.2018e-002 5.0501e+004 -4.2851e+001 -7.4714e+006
+        -analytic -8.4189e+0 7.2018e-2 5.0501e+4 -4.2851e+1 -7.4714e+6
 #       -Range:  0-300
 
 Clinoptilolite-hy-Sr
 #        Sr1.7335Al3.45Fe.017Si14.533036 +13.8680 H+  =  + 0.0170 Fe+++ + 1.7335 Sr++ + 3.4500 Al+++ + 14.5330 SiO2 + 20.8270 H2O
-        Sr1.7335Al3.45Fe.017Si14.533O36:13.893H2O +13.8680 H+  =  + 0.0170 Fe+++ + 1.7335 Sr++ + 3.4500 Al+++ + 14.5330 SiO2 + 20.8270 H2O 
-        log_k           -7.1498
-	-delta_H	-31.6858	kJ/mol	# Calculated enthalpy of reaction	Clinoptilolite-hy-Sr
+        Sr1.7335Al3.45Fe.017Si14.533O36:13.893H2O + 13.868 H+ = 0.017 Fe+3 + 1.7335 Sr+2 + 3.45 Al+3 + 14.533 SiO2 + 20.827 H2O
+        log_k -7.1498
+	-delta_H -31.6858 kJ/mol # Calculated enthalpy of reaction Clinoptilolite-hy-Sr
 #	Enthalpy of formation:	-5136.33 kcal/mol
-        -analytic 1.0742e-001 5.9065e-002 4.9985e+004 -4.4648e+001 -7.3382e+006
+        -analytic 1.0742e-1 5.9065e-2 4.9985e+4 -4.4648e+1 -7.3382e+6
 #       -Range:  0-300
 
 Clinozoisite
-        Ca2Al3Si3O12(OH) +13.0000 H+  =  + 2.0000 Ca++ + 3.0000 Al+++ + 3.0000 SiO2 + 7.0000 H2O
-        log_k           43.2569
-	-delta_H	-457.755	kJ/mol	# Calculated enthalpy of reaction	Clinozoisite
+        Ca2Al3Si3O12(OH) + 13 H+ = 2 Ca+2 + 3 Al+3 + 3 SiO2 + 7 H2O
+        log_k 43.2569
+	-delta_H -457.755 kJ/mol # Calculated enthalpy of reaction Clinozoisite
 #	Enthalpy of formation:	-1643.78 kcal/mol
-        -analytic -2.8690e+001 -3.7056e-002 2.2770e+004 3.7880e+000 -2.5834e+005
+        -analytic -2.869e+1 -3.7056e-2 2.277e+4 3.788e+0 -2.5834e+5
 #       -Range:  0-300
 
 Co
-       Co +2.0000 H+ +0.5000 O2  =  + 1.0000 Co++ + 1.0000 H2O
-        log_k           52.5307
-	-delta_H	-337.929	kJ/mol	# Calculated enthalpy of reaction	Co
+       Co + 2 H+ + 0.5 O2 = Co+2 + H2O
+        log_k 52.5307
+	-delta_H -337.929 kJ/mol # Calculated enthalpy of reaction Co
 #	Enthalpy of formation:	0 kJ/mol
-        -analytic -6.2703e+001 -2.0172e-002 1.8888e+004 2.3391e+001 2.9474e+002
+        -analytic -6.2703e+1 -2.0172e-2 1.8888e+4 2.3391e+1 2.9474e+2
 #       -Range:  0-300
 
 Co(NO3)2
-       Co(NO3)2  =  + 1.0000 Co++ + 2.0000 NO3-
-        log_k           8.0000
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Co(NO3)2
+       Co(NO3)2 = Co+2 + 2 NO3-
+        log_k 8
+	-delta_H 0 # Not possible to calculate enthalpy of reaction Co(NO3)2
 #	Enthalpy of formation:	0 kcal/mol
 
 Co(OH)2
-       Co(OH)2 +2.0000 H+  =  + 1.0000 Co++ + 2.0000 H2O
-        log_k           12.3000
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Co(OH)2
+       Co(OH)2 + 2 H+ = Co+2 + 2 H2O
+        log_k 12.3
+	-delta_H 0 # Not possible to calculate enthalpy of reaction Co(OH)2
 #	Enthalpy of formation:	0 kcal/mol
 
 Co2SiO4
-       Co2SiO4 +4.0000 H+  =  + 1.0000 SiO2 + 2.0000 Co++ + 2.0000 H2O
-        log_k           6.6808
-	-delta_H	-88.6924	kJ/mol	# Calculated enthalpy of reaction	Co2SiO4
+       Co2SiO4 + 4 H+ = SiO2 + 2 Co+2 + 2 H2O
+        log_k 6.6808
+	-delta_H -88.6924 kJ/mol # Calculated enthalpy of reaction Co2SiO4
 #	Enthalpy of formation:	-353.011 kcal/mol
-        -analytic -3.9978e+000 -3.7985e-003 5.1554e+003 -1.5033e+000 -1.6100e+005
+        -analytic -3.9978e+0 -3.7985e-3 5.1554e+3 -1.5033e+0 -1.61e+5
 #       -Range:  0-300
 
 Co3(AsO4)2
-       Co3(AsO4)2 +4.0000 H+  =  + 2.0000 H2AsO4- + 3.0000 Co++
-        log_k           8.5318
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Co3(AsO4)2
+       Co3(AsO4)2 + 4 H+ = 2 H2AsO4- + 3 Co+2
+        log_k 8.5318
+	-delta_H 0 # Not possible to calculate enthalpy of reaction Co3(AsO4)2
 #	Enthalpy of formation:	0 kcal/mol
 
 Co3(PO4)2
-       Co3(PO4)2 +2.0000 H+  =  + 2.0000 HPO4-- + 3.0000 Co++
-        log_k           -10.0123
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Co3(PO4)2
+       Co3(PO4)2 + 2 H+ = 2 HPO4-2 + 3 Co+2
+        log_k -10.0123
+	-delta_H 0 # Not possible to calculate enthalpy of reaction Co3(PO4)2
 #	Enthalpy of formation:	0 kcal/mol
 
 CoCl2
-       CoCl2  =  + 1.0000 Co++ + 2.0000 Cl-
-        log_k           8.2641
-	-delta_H	-79.5949	kJ/mol	# Calculated enthalpy of reaction	CoCl2
+       CoCl2 = Co+2 + 2 Cl-
+        log_k 8.2641
+	-delta_H -79.5949 kJ/mol # Calculated enthalpy of reaction CoCl2
 #	Enthalpy of formation:	-312.722 kJ/mol
-        -analytic -2.2386e+002 -8.0936e-002 8.8631e+003 9.1528e+001 1.3837e+002
+        -analytic -2.2386e+2 -8.0936e-2 8.8631e+3 9.1528e+1 1.3837e+2
 #       -Range:  0-300
 
 CoCl2:2H2O
-       CoCl2:2H2O  =  + 1.0000 Co++ + 2.0000 Cl- + 2.0000 H2O
-        log_k           4.6661
-	-delta_H	-40.7876	kJ/mol	# Calculated enthalpy of reaction	CoCl2:2H2O
+       CoCl2:2H2O = Co+2 + 2 Cl- + 2 H2O
+        log_k 4.6661
+	-delta_H -40.7876 kJ/mol # Calculated enthalpy of reaction CoCl2:2H2O
 #	Enthalpy of formation:	-923.206 kJ/mol
-        -analytic -5.6411e+001 -2.3390e-002 3.0519e+003 2.3361e+001 5.1845e+001
+        -analytic -5.6411e+1 -2.339e-2 3.0519e+3 2.3361e+1 5.1845e+1
 #       -Range:  0-200
 
 CoCl2:6H2O
-       CoCl2:6H2O  =  + 1.0000 Co++ + 2.0000 Cl- + 6.0000 H2O
-        log_k           2.6033
-	-delta_H	8.32709	kJ/mol	# Calculated enthalpy of reaction	CoCl2:6H2O
+       CoCl2:6H2O = Co+2 + 2 Cl- + 6 H2O
+        log_k 2.6033
+	-delta_H 8.32709 kJ/mol # Calculated enthalpy of reaction CoCl2:6H2O
 #	Enthalpy of formation:	-2115.67 kJ/mol
-        -analytic -1.5066e+002 -2.2132e-002 5.0591e+003 5.7743e+001 8.5962e+001
+        -analytic -1.5066e+2 -2.2132e-2 5.0591e+3 5.7743e+1 8.5962e+1
 #       -Range:  0-200
 
 CoF2
-       CoF2  =  + 1.0000 Co++ + 2.0000 F-
-        log_k           -5.1343
-	-delta_H	-36.6708	kJ/mol	# Calculated enthalpy of reaction	CoF2
+       CoF2 = Co+2 + 2 F-
+        log_k -5.1343
+	-delta_H -36.6708 kJ/mol # Calculated enthalpy of reaction CoF2
 #	Enthalpy of formation:	-692.182 kJ/mol
-        -analytic -2.5667e+002 -8.4071e-002 7.6256e+003 1.0143e+002 1.1907e+002
+        -analytic -2.5667e+2 -8.4071e-2 7.6256e+3 1.0143e+2 1.1907e+2
 #       -Range:  0-300
 
 CoF3
-       CoF3  =  + 1.0000 Co+++ + 3.0000 F-
-        log_k           -4.9558
-	-delta_H	-103.136	kJ/mol	# Calculated enthalpy of reaction	CoF3
+       CoF3 = Co+3 + 3 F-
+        log_k -4.9558
+	-delta_H -103.136 kJ/mol # Calculated enthalpy of reaction CoF3
 #	Enthalpy of formation:	-193.8 kcal/mol
-        -analytic -3.7854e+002 -1.2911e-001 1.3215e+004 1.4859e+002 2.0632e+002
+        -analytic -3.7854e+2 -1.2911e-1 1.3215e+4 1.4859e+2 2.0632e+2
 #       -Range:  0-300
 
 CoFe2O4
-       CoFe2O4 +8.0000 H+  =  + 1.0000 Co++ + 2.0000 Fe+++ + 4.0000 H2O
-        log_k           0.8729
-	-delta_H	-160.674	kJ/mol	# Calculated enthalpy of reaction	CoFe2O4
+       CoFe2O4 + 8 H+ = Co+2 + 2 Fe+3 + 4 H2O
+        log_k 0.8729
+	-delta_H -160.674 kJ/mol # Calculated enthalpy of reaction CoFe2O4
 #	Enthalpy of formation:	-272.466 kcal/mol
-        -analytic -3.0149e+002 -7.9159e-002 1.5683e+004 1.1046e+002 2.4480e+002
+        -analytic -3.0149e+2 -7.9159e-2 1.5683e+4 1.1046e+2 2.448e+2
 #       -Range:  0-300
 
 CoHPO4
-       CoHPO4  =  + 1.0000 Co++ + 1.0000 HPO4--
-        log_k           -6.7223
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	CoHPO4
+       CoHPO4 = Co+2 + HPO4-2
+        log_k -6.7223
+	-delta_H 0 # Not possible to calculate enthalpy of reaction CoHPO4
 #	Enthalpy of formation:	0 kcal/mol
 
 CoO
-       CoO +2.0000 H+  =  + 1.0000 Co++ + 1.0000 H2O
-        log_k           13.5553
-	-delta_H	-106.05	kJ/mol	# Calculated enthalpy of reaction	CoO
+       CoO + 2 H+ = Co+2 + H2O
+        log_k 13.5553
+	-delta_H -106.05 kJ/mol # Calculated enthalpy of reaction CoO
 #	Enthalpy of formation:	-237.946 kJ/mol
-        -analytic -8.4424e+001 -1.9457e-002 7.8616e+003 3.1281e+001 1.2270e+002
+        -analytic -8.4424e+1 -1.9457e-2 7.8616e+3 3.1281e+1 1.227e+2
 #       -Range:  0-300
 
 CoS
-       CoS +1.0000 H+  =  + 1.0000 Co++ + 1.0000 HS-
-        log_k           -7.3740
-	-delta_H	10.1755	kJ/mol	# Calculated enthalpy of reaction	CoS
+       CoS + H+ = Co+2 + HS-
+        log_k -7.374
+	-delta_H 10.1755 kJ/mol # Calculated enthalpy of reaction CoS
 #	Enthalpy of formation:	-20.182 kcal/mol
-        -analytic -1.5128e+002 -4.8484e-002 2.9553e+003 5.9983e+001 4.6158e+001
+        -analytic -1.5128e+2 -4.8484e-2 2.9553e+3 5.9983e+1 4.6158e+1
 #       -Range:  0-300
 
 CoSO4
-       CoSO4  =  + 1.0000 Co++ + 1.0000 SO4--
-        log_k           2.8996
-	-delta_H	-79.7952	kJ/mol	# Calculated enthalpy of reaction	CoSO4
+       CoSO4 = Co+2 + SO4-2
+        log_k 2.8996
+	-delta_H -79.7952 kJ/mol # Calculated enthalpy of reaction CoSO4
 #	Enthalpy of formation:	-887.964 kJ/mol
-        -analytic -1.9907e+002 -7.7890e-002 7.7193e+003 8.0525e+001 1.2051e+002
+        -analytic -1.9907e+2 -7.789e-2 7.7193e+3 8.0525e+1 1.2051e+2
 #       -Range:  0-300
 
 CoSO4.3Co(OH)2
-       CoSO4(Co(OH)2)3 +6.0000 H+  =  + 1.0000 SO4-- + 4.0000 Co++ + 6.0000 H2O
-        log_k           33.2193
-	-delta_H	-379.41	kJ/mol	# Calculated enthalpy of reaction	CoSO4.3Co(OH)2
+       CoSO4(Co(OH)2)3 + 6 H+ = SO4-2 + 4 Co+2 + 6 H2O
+        log_k 33.2193
+	-delta_H -379.41 kJ/mol # Calculated enthalpy of reaction CoSO4.3Co(OH)2
 #	Enthalpy of formation:	-2477.85 kJ/mol
-        -analytic -2.2830e+002 -4.0197e-002 2.5937e+004 7.5367e+001 4.4053e+002
+        -analytic -2.283e+2 -4.0197e-2 2.5937e+4 7.5367e+1 4.4053e+2
 #       -Range:  0-200
 
 CoSO4:6H2O
-       CoSO4:6H2O  =  + 1.0000 Co++ + 1.0000 SO4-- + 6.0000 H2O
-        log_k           -2.3512
-	-delta_H	1.08483	kJ/mol	# Calculated enthalpy of reaction	CoSO4:6H2O
+       CoSO4:6H2O = Co+2 + SO4-2 + 6 H2O
+        log_k -2.3512
+	-delta_H 1.08483 kJ/mol # Calculated enthalpy of reaction CoSO4:6H2O
 #	Enthalpy of formation:	-2683.87 kJ/mol
-        -analytic -2.5469e+002 -7.3092e-002 6.6767e+003 1.0172e+002 1.0426e+002
+        -analytic -2.5469e+2 -7.3092e-2 6.6767e+3 1.0172e+2 1.0426e+2
 #       -Range:  0-300
 
 CoSO4:H2O
-       CoSO4:H2O  =  + 1.0000 Co++ + 1.0000 H2O + 1.0000 SO4--
-        log_k           -1.2111
-	-delta_H	-52.6556	kJ/mol	# Calculated enthalpy of reaction	CoSO4:H2O
+       CoSO4:H2O = Co+2 + H2O + SO4-2
+        log_k -1.2111
+	-delta_H -52.6556 kJ/mol # Calculated enthalpy of reaction CoSO4:H2O
 #	Enthalpy of formation:	-287.032 kcal/mol
-        -analytic -1.0570e+001 -1.6196e-002 1.7180e+003 3.4000e+000 2.9178e+001
+        -analytic -1.057e+1 -1.6196e-2 1.718e+3 3.4e+0 2.9178e+1
 #       -Range:  0-200
 
 CoSeO3
-       CoSeO3  =  + 1.0000 Co++ + 1.0000 SeO3--
-        log_k           -7.0800
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	CoSeO3
+       CoSeO3 = Co+2 + SeO3-2
+        log_k -7.08
+	-delta_H 0 # Not possible to calculate enthalpy of reaction CoSeO3
 #	Enthalpy of formation:	0 kcal/mol
 
 CoWO4
-       CoWO4  =  + 1.0000 Co++ + 1.0000 WO4--
-        log_k           -12.2779
-	-delta_H	13.6231	kJ/mol	# Calculated enthalpy of reaction	CoWO4
+       CoWO4 = Co+2 + WO4-2
+        log_k -12.2779
+	-delta_H 13.6231 kJ/mol # Calculated enthalpy of reaction CoWO4
 #	Enthalpy of formation:	-274.256 kcal/mol
-        -analytic -3.7731e+001 -2.4719e-002 -1.0347e+003 1.4663e+001 -1.7558e+001
+        -analytic -3.7731e+1 -2.4719e-2 -1.0347e+3 1.4663e+1 -1.7558e+1
 #       -Range:  0-200
 
 Coesite
-        SiO2  =  + 1.0000 SiO2
-        log_k           -3.1893
-	-delta_H	28.6144	kJ/mol	# Calculated enthalpy of reaction	Coesite
+        SiO2 = SiO2
+        log_k -3.1893
+	-delta_H 28.6144 kJ/mol # Calculated enthalpy of reaction Coesite
 #	Enthalpy of formation:	-216.614 kcal/mol
-        -analytic -9.7312e+000 9.1773e-003 4.2143e+003 -7.8065e-001 -7.4905e+005
+        -analytic -9.7312e+0 9.1773e-3 4.2143e+3 -7.8065e-1 -7.4905e+5
 #       -Range:  0-300
 
 Coffinite
-        USiO4 +4.0000 H+  =  + 1.0000 SiO2 + 1.0000 U++++ + 2.0000 H2O
-        log_k           -8.0530
-	-delta_H	-49.2493	kJ/mol	# Calculated enthalpy of reaction	Coffinite
+        USiO4 + 4 H+ = SiO2 + U+4 + 2 H2O
+        log_k -8.053
+	-delta_H -49.2493 kJ/mol # Calculated enthalpy of reaction Coffinite
 #	Enthalpy of formation:	-1991.33 kJ/mol
-        -analytic 2.3126e+002 6.2389e-002 -4.6189e+003 -9.7976e+001 -7.8517e+001
+        -analytic 2.3126e+2 6.2389e-2 -4.6189e+3 -9.7976e+1 -7.8517e+1
 #       -Range:  0-200
 
 Colemanite
-        Ca2B6O11:5H2O +4.0000 H+ +2.0000 H2O  =  + 2.0000 Ca++ + 6.0000 B(OH)3
-        log_k           21.5148
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Colemanite
+        Ca2B6O11:5H2O + 4 H+ + 2 H2O = 2 Ca+2 + 6 B(OH)3
+        log_k 21.5148
+	-delta_H 0 # Not possible to calculate enthalpy of reaction Colemanite
 #	Enthalpy of formation:	0 kcal/mol
 
 Cordierite_anhyd
-        Mg2Al4Si5O18 +16.0000 H+  =  + 2.0000 Mg++ + 4.0000 Al+++ + 5.0000 SiO2 + 8.0000 H2O
-        log_k           52.3035
-	-delta_H	-626.219	kJ/mol	# Calculated enthalpy of reaction	Cordierite_anhyd
+        Mg2Al4Si5O18 + 16 H+ = 2 Mg+2 + 4 Al+3 + 5 SiO2 + 8 H2O
+        log_k 52.3035
+	-delta_H -626.219 kJ/mol # Calculated enthalpy of reaction Cordierite_anhyd
 #	Enthalpy of formation:	-2183.2 kcal/mol
-        -analytic 2.6562e+000 -2.3801e-002 3.5192e+004 -1.9911e+001 -1.0894e+006
+        -analytic 2.6562e+0 -2.3801e-2 3.5192e+4 -1.9911e+1 -1.0894e+6
 #       -Range:  0-300
 
 Cordierite_hydr
-        Mg2Al4Si5O18:H2O +16.0000 H+  =  + 2.0000 Mg++ + 4.0000 Al+++ + 5.0000 SiO2 + 9.0000 H2O
-        log_k           49.8235
-	-delta_H	-608.814	kJ/mol	# Calculated enthalpy of reaction	Cordierite_hydr
+        Mg2Al4Si5O18:H2O + 16 H+ = 2 Mg+2 + 4 Al+3 + 5 SiO2 + 9 H2O
+        log_k 49.8235
+	-delta_H -608.814 kJ/mol # Calculated enthalpy of reaction Cordierite_hydr
 #	Enthalpy of formation:	-2255.68 kcal/mol
-        -analytic -1.2985e+002 -4.1335e-002 4.1566e+004 2.7892e+001 -1.4819e+006
+        -analytic -1.2985e+2 -4.1335e-2 4.1566e+4 2.7892e+1 -1.4819e+6
 #       -Range:  0-300
 
 Corkite
-        PbFe3(PO4)(SO4)(OH)6 +7.0000 H+  =  + 1.0000 HPO4-- + 1.0000 Pb++ + 1.0000 SO4-- + 3.0000 Fe+++ + 6.0000 H2O
-        log_k           -9.7951
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Corkite
+        PbFe3(PO4)(SO4)(OH)6 + 7 H+ = HPO4-2 + Pb+2 + SO4-2 + 3 Fe+3 + 6 H2O
+        log_k -9.7951
+	-delta_H 0 # Not possible to calculate enthalpy of reaction Corkite
 #	Enthalpy of formation:	0 kcal/mol
 
 Corundum
-        Al2O3 +6.0000 H+  =  + 2.0000 Al+++ + 3.0000 H2O
-        log_k           18.3121
-	-delta_H	-258.626	kJ/mol	# Calculated enthalpy of reaction	Corundum
+        Al2O3 + 6 H+ = 2 Al+3 + 3 H2O
+        log_k 18.3121
+	-delta_H -258.626 kJ/mol # Calculated enthalpy of reaction Corundum
 #	Enthalpy of formation:	-400.5 kcal/mol
-        -analytic -1.4278e+002 -7.8519e-002 1.3776e+004 5.5881e+001 2.1501e+002
+        -analytic -1.4278e+2 -7.8519e-2 1.3776e+4 5.5881e+1 2.1501e+2
 #       -Range:  0-300
 
 Cotunnite
-        PbCl2  =  + 1.0000 Pb++ + 2.0000 Cl-
-        log_k           -4.8406
-	-delta_H	26.1441	kJ/mol	# Calculated enthalpy of reaction	Cotunnite
+        PbCl2 = Pb+2 + 2 Cl-
+        log_k -4.8406
+	-delta_H 26.1441 kJ/mol # Calculated enthalpy of reaction Cotunnite
 #	Enthalpy of formation:	-359.383 kJ/mol
-        -analytic 1.9624e+001 -1.9161e-002 -3.4686e+003 -2.8806e+000 -5.8909e+001
+        -analytic 1.9624e+1 -1.9161e-2 -3.4686e+3 -2.8806e+0 -5.8909e+1
 #       -Range:  0-200
 
 Covellite
-        CuS +1.0000 H+  =  + 1.0000 Cu++ + 1.0000 HS-
-        log_k           -22.8310
-	-delta_H	101.88	kJ/mol	# Calculated enthalpy of reaction	Covellite
+        CuS + H+ = Cu+2 + HS-
+        log_k -22.831
+	-delta_H 101.88 kJ/mol # Calculated enthalpy of reaction Covellite
 #	Enthalpy of formation:	-12.5 kcal/mol
-        -analytic -1.6068e+002 -4.9040e-002 -1.4234e+003 6.3536e+001 -2.2164e+001
+        -analytic -1.6068e+2 -4.904e-2 -1.4234e+3 6.3536e+1 -2.2164e+1
 #       -Range:  0-300
 
 Cr
-       Cr +3.0000 H+ +0.7500 O2  =  + 1.0000 Cr+++ + 1.5000 H2O
-        log_k           98.6784
-	-delta_H	-658.145	kJ/mol	# Calculated enthalpy of reaction	Cr
+       Cr + 3 H+ + 0.75 O2 = Cr+3 + 1.5 H2O
+        log_k 98.6784
+	-delta_H -658.145 kJ/mol # Calculated enthalpy of reaction Cr
 #	Enthalpy of formation:	0 kJ/mol
-        -analytic -2.2488e+001 -5.5886e-003 3.4288e+004 3.1585e+000 5.3503e+002
+        -analytic -2.2488e+1 -5.5886e-3 3.4288e+4 3.1585e+0 5.3503e+2
 #       -Range:  0-300
 
 CrCl3
-       CrCl3  =  + 1.0000 Cr+++ + 3.0000 Cl-
-        log_k           17.9728
-	-delta_H	-183.227	kJ/mol	# Calculated enthalpy of reaction	CrCl3
+       CrCl3 = Cr+3 + 3 Cl-
+        log_k 17.9728
+	-delta_H -183.227 kJ/mol # Calculated enthalpy of reaction CrCl3
 #	Enthalpy of formation:	-556.5 kJ/mol
-        -analytic -2.6348e+002 -9.5339e-002 1.4785e+004 1.0517e+002 2.3079e+002
+        -analytic -2.6348e+2 -9.5339e-2 1.4785e+4 1.0517e+2 2.3079e+2
 #       -Range:  0-300
 
 CrF3
-       CrF3  =  + 1.0000 Cr+++ + 3.0000 F-
-        log_k           -8.5713
-	-delta_H	-85.5293	kJ/mol	# Calculated enthalpy of reaction	CrF3
+       CrF3 = Cr+3 + 3 F-
+        log_k -8.5713
+	-delta_H -85.5293 kJ/mol # Calculated enthalpy of reaction CrF3
 #	Enthalpy of formation:	-277.008 kcal/mol
-        -analytic -3.2175e+002 -1.0279e-001 1.1394e+004 1.2348e+002 1.7789e+002
+        -analytic -3.2175e+2 -1.0279e-1 1.1394e+4 1.2348e+2 1.7789e+2
 #       -Range:  0-300
 
 CrF4
-       CrF4 +2.0000 H2O  =  + 0.5000 Cr++ + 0.5000 CrO4-- + 4.0000 F- + 4.0000 H+
-        log_k           -12.3132
-	-delta_H	-35.2125	kJ/mol	# Calculated enthalpy of reaction	CrF4
+       CrF4 + 2 H2O = 0.5 Cr+2 + 0.5 CrO4-2 + 4 F- + 4 H+
+        log_k -12.3132
+	-delta_H -35.2125 kJ/mol # Calculated enthalpy of reaction CrF4
 #	Enthalpy of formation:	-298 kcal/mol
-        -analytic 4.3136e+001 -4.3783e-002 -3.6809e+003 -1.2153e+001 -6.2521e+001
+        -analytic 4.3136e+1 -4.3783e-2 -3.6809e+3 -1.2153e+1 -6.2521e+1
 #       -Range:  0-200
 
 CrI3
-       CrI3  =  + 1.0000 Cr+++ + 3.0000 I-
-        log_k           25.6112
-	-delta_H	-204.179	kJ/mol	# Calculated enthalpy of reaction	CrI3
+       CrI3 = Cr+3 + 3 I-
+        log_k 25.6112
+	-delta_H -204.179 kJ/mol # Calculated enthalpy of reaction CrI3
 #	Enthalpy of formation:	-49 kcal/mol
-        -analytic 4.9232e+000 -2.5164e-002 8.4026e+003 0.0000e+000 0.0000e+000
+        -analytic 4.9232e+0 -2.5164e-2 8.4026e+3 0e+0 0e+0
 #       -Range:  0-200
 
 CrO2
-       CrO2  =  + 0.5000 Cr++ + 0.5000 CrO4--
-        log_k           -19.1332
-	-delta_H	85.9812	kJ/mol	# Calculated enthalpy of reaction	CrO2
+       CrO2 = 0.5 Cr+2 + 0.5 CrO4-2
+        log_k -19.1332
+	-delta_H 85.9812 kJ/mol # Calculated enthalpy of reaction CrO2
 #	Enthalpy of formation:	-143 kcal/mol
-        -analytic 2.7763e+000 -7.7698e-003 -5.2893e+003 -7.4970e-001 -8.9821e+001
+        -analytic 2.7763e+0 -7.7698e-3 -5.2893e+3 -7.497e-1 -8.9821e+1
 #       -Range:  0-200
 
 CrO3
-       CrO3 +1.0000 H2O  =  + 1.0000 CrO4-- + 2.0000 H+
-        log_k           -3.5221
-	-delta_H	-5.78647	kJ/mol	# Calculated enthalpy of reaction	CrO3
+       CrO3 + H2O = CrO4-2 + 2 H+
+        log_k -3.5221
+	-delta_H -5.78647 kJ/mol # Calculated enthalpy of reaction CrO3
 #	Enthalpy of formation:	-140.9 kcal/mol
-        -analytic -1.3262e+002 -6.1411e-002 2.2083e+003 5.6564e+001 3.4497e+001
+        -analytic -1.3262e+2 -6.1411e-2 2.2083e+3 5.6564e+1 3.4497e+1
 #       -Range:  0-300
 
 CrS
-       CrS +1.0000 H+  =  + 1.0000 Cr++ + 1.0000 HS-
-        log_k           -0.6304
-	-delta_H	-26.15	kJ/mol	# Calculated enthalpy of reaction	CrS
+       CrS + H+ = Cr+2 + HS-
+        log_k -0.6304
+	-delta_H -26.15 kJ/mol # Calculated enthalpy of reaction CrS
 #	Enthalpy of formation:	-31.9 kcal/mol
-        -analytic -1.1134e+002 -3.5954e-002 3.8744e+003 4.3815e+001 6.0490e+001
+        -analytic -1.1134e+2 -3.5954e-2 3.8744e+3 4.3815e+1 6.049e+1
 #       -Range:  0-300
 
 Cristobalite(alpha)
-        SiO2  =  + 1.0000 SiO2
-        log_k           -3.4488
-	-delta_H	29.2043	kJ/mol	# Calculated enthalpy of reaction	Cristobalite(alpha)
+        SiO2 = SiO2
+        log_k -3.4488
+	-delta_H 29.2043 kJ/mol # Calculated enthalpy of reaction Cristobalite(alpha)
 #	Enthalpy of formation:	-216.755 kcal/mol
-        -analytic -1.1936e+001 9.0520e-003 4.3701e+003 -1.1464e-001 -7.6568e+005
+        -analytic -1.1936e+1 9.052e-3 4.3701e+3 -1.1464e-1 -7.6568e+5
 #       -Range:  0-300
 
 Cristobalite(beta)
-        SiO2  =  + 1.0000 SiO2
-        log_k           -3.0053
-	-delta_H	24.6856	kJ/mol	# Calculated enthalpy of reaction	Cristobalite(beta)
+        SiO2 = SiO2
+        log_k -3.0053
+	-delta_H 24.6856 kJ/mol # Calculated enthalpy of reaction Cristobalite(beta)
 #	Enthalpy of formation:	-215.675 kcal/mol
-        -analytic -4.7414e+000 9.7567e-003 3.8831e+003 -2.5830e+000 -6.9636e+005
+        -analytic -4.7414e+0 9.7567e-3 3.8831e+3 -2.583e+0 -6.9636e+5
 #       -Range:  0-300
 
 Crocoite
-        PbCrO4  =  + 1.0000 CrO4-- + 1.0000 Pb++
-        log_k           -12.7177
-	-delta_H	48.6181	kJ/mol	# Calculated enthalpy of reaction	Crocoite
+        PbCrO4 = CrO4-2 + Pb+2
+        log_k -12.7177
+	-delta_H 48.6181 kJ/mol # Calculated enthalpy of reaction Crocoite
 #	Enthalpy of formation:	-222 kcal/mol
-        -analytic 3.0842e+001 -1.4430e-002 -5.0292e+003 -9.0525e+000 -8.5414e+001
+        -analytic 3.0842e+1 -1.443e-2 -5.0292e+3 -9.0525e+0 -8.5414e+1
 #       -Range:  0-200
 
 Cronstedtite-7A
-        Fe2Fe2SiO5(OH)4 +10.0000 H+  =  + 1.0000 SiO2 + 2.0000 Fe++ + 2.0000 Fe+++ + 7.0000 H2O
-        log_k           16.2603
-	-delta_H	-244.266	kJ/mol	# Calculated enthalpy of reaction	Cronstedtite-7A
+        Fe2Fe2SiO5(OH)4 + 10 H+ = SiO2 + 2 Fe+2 + 2 Fe+3 + 7 H2O
+        log_k 16.2603
+	-delta_H -244.266 kJ/mol # Calculated enthalpy of reaction Cronstedtite-7A
 #	Enthalpy of formation:	-697.413 kcal/mol
-        -analytic -2.3783e+002 -7.1026e-002 1.7752e+004 8.7147e+001 2.7707e+002
+        -analytic -2.3783e+2 -7.1026e-2 1.7752e+4 8.7147e+1 2.7707e+2
 #       -Range:  0-300
 
 Cs
-       Cs +1.0000 H+ +0.2500 O2  =  + 0.5000 H2O + 1.0000 Cs+
-        log_k           72.5987
-	-delta_H	-397.913	kJ/mol	# Calculated enthalpy of reaction	Cs
+       Cs + H+ + 0.25 O2 = 0.5 H2O + Cs+
+        log_k 72.5987
+	-delta_H -397.913 kJ/mol # Calculated enthalpy of reaction Cs
 #	Enthalpy of formation:	0 kJ/mol
-        -analytic -1.2875e+001 -7.3845e-003 2.1019e+004 6.9347e+000 3.2799e+002
+        -analytic -1.2875e+1 -7.3845e-3 2.1019e+4 6.9347e+0 3.2799e+2
 #       -Range:  0-300
 
 Cs2NaAmCl6
-       Cs2NaAmCl6  =  + 1.0000 Am+++ + 1.0000 Na+ + 2.0000 Cs+ + 6.0000 Cl-
-        log_k           11.7089
-	-delta_H	-59.7323	kJ/mol	# Calculated enthalpy of reaction	Cs2NaAmCl6
+       Cs2NaAmCl6 = Am+3 + Na+ + 2 Cs+ + 6 Cl-
+        log_k 11.7089
+	-delta_H -59.7323 kJ/mol # Calculated enthalpy of reaction Cs2NaAmCl6
 #	Enthalpy of formation:	-2315.8 kJ/mol
-        -analytic 5.1683e+001 -5.0340e-002 -2.3205e+003 -6.9536e+000 -3.9422e+001
+        -analytic 5.1683e+1 -5.034e-2 -2.3205e+3 -6.9536e+0 -3.9422e+1
 #       -Range:  0-200
 
 Cs2U2O7
-       Cs2U2O7 +6.0000 H+  =  + 2.0000 Cs+ + 2.0000 UO2++ + 3.0000 H2O
-        log_k           31.0263
-	-delta_H	-191.57	kJ/mol	# Calculated enthalpy of reaction	Cs2U2O7
+       Cs2U2O7 + 6 H+ = 2 Cs+ + 2 UO2+2 + 3 H2O
+        log_k 31.0263
+	-delta_H -191.57 kJ/mol # Calculated enthalpy of reaction Cs2U2O7
 #	Enthalpy of formation:	-3220 kJ/mol
-        -analytic -5.1436e+001 -7.4096e-003 1.2524e+004 1.7827e+001 -1.2899e+005
+        -analytic -5.1436e+1 -7.4096e-3 1.2524e+4 1.7827e+1 -1.2899e+5
 #       -Range:  0-300
 
 Cs2U4O12
-       Cs2U4O12 +8.0000 H+  =  + 2.0000 Cs+ + 2.0000 UO2+ + 2.0000 UO2++ + 4.0000 H2O
-        log_k           18.9460
-	-delta_H	-175.862	kJ/mol	# Calculated enthalpy of reaction	Cs2U4O12
+       Cs2U4O12 + 8 H+ = 2 Cs+ + 2 UO2+ + 2 UO2+2 + 4 H2O
+        log_k 18.946
+	-delta_H -175.862 kJ/mol # Calculated enthalpy of reaction Cs2U4O12
 #	Enthalpy of formation:	-5571.8 kJ/mol
-        -analytic -3.3411e+001 3.6196e-003 1.0508e+004 6.5823e+000 -2.3403e+004
+        -analytic -3.3411e+1 3.6196e-3 1.0508e+4 6.5823e+0 -2.3403e+4
 #       -Range:  0-300
 
 Cs2UO4
-       Cs2UO4 +4.0000 H+  =  + 1.0000 UO2++ + 2.0000 Cs+ + 2.0000 H2O
-        log_k           35.8930
-	-delta_H	-178.731	kJ/mol	# Calculated enthalpy of reaction	Cs2UO4
+       Cs2UO4 + 4 H+ = UO2+2 + 2 Cs+ + 2 H2O
+        log_k 35.893
+	-delta_H -178.731 kJ/mol # Calculated enthalpy of reaction Cs2UO4
 #	Enthalpy of formation:	-1928 kJ/mol
-        -analytic -3.0950e+001 -3.5650e-003 1.0690e+004 1.2949e+001 1.6682e+002
+        -analytic -3.095e+1 -3.565e-3 1.069e+4 1.2949e+1 1.6682e+2
 #       -Range:  0-300
 
 Cu
-       Cu +2.0000 H+ +0.5000 O2  =  + 1.0000 Cu++ + 1.0000 H2O
-        log_k           31.5118
-	-delta_H	-214.083	kJ/mol	# Calculated enthalpy of reaction	Cu
+       Cu + 2 H+ + 0.5 O2 = Cu+2 + H2O
+        log_k 31.5118
+	-delta_H -214.083 kJ/mol # Calculated enthalpy of reaction Cu
 #	Enthalpy of formation:	0 kcal/mol
-        -analytic -7.0719e+001 -2.0300e-002 1.2802e+004 2.6401e+001 1.9979e+002
+        -analytic -7.0719e+1 -2.03e-2 1.2802e+4 2.6401e+1 1.9979e+2
 #       -Range:  0-300
 
 Cu3(PO4)2
-       Cu3(PO4)2 +2.0000 H+  =  + 2.0000 HPO4-- + 3.0000 Cu++
-        log_k           -12.2247
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Cu3(PO4)2
+       Cu3(PO4)2 + 2 H+ = 2 HPO4-2 + 3 Cu+2
+        log_k -12.2247
+	-delta_H 0 # Not possible to calculate enthalpy of reaction Cu3(PO4)2
 #	Enthalpy of formation:	0 kcal/mol
 
 Cu3(PO4)2:3H2O
-       Cu3(PO4)2:3H2O +2.0000 H+  =  + 2.0000 HPO4-- + 3.0000 Cu++ + 3.0000 H2O
-        log_k           -10.4763
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Cu3(PO4)2:3H2O
+       Cu3(PO4)2:3H2O + 2 H+ = 2 HPO4-2 + 3 Cu+2 + 3 H2O
+        log_k -10.4763
+	-delta_H 0 # Not possible to calculate enthalpy of reaction Cu3(PO4)2:3H2O
 #	Enthalpy of formation:	0 kcal/mol
 
 CuCl2
-       CuCl2  =  + 1.0000 Cu++ + 2.0000 Cl-
-        log_k           3.7308
-	-delta_H	-48.5965	kJ/mol	# Calculated enthalpy of reaction	CuCl2
+       CuCl2 = Cu+2 + 2 Cl-
+        log_k 3.7308
+	-delta_H -48.5965 kJ/mol # Calculated enthalpy of reaction CuCl2
 #	Enthalpy of formation:	-219.874 kJ/mol
-        -analytic -1.7803e+001 -2.4432e-002 1.5729e+003 9.5104e+000 2.6716e+001
+        -analytic -1.7803e+1 -2.4432e-2 1.5729e+3 9.5104e+0 2.6716e+1
 #       -Range:  0-200
 
 CuCr2O4
-       CuCr2O4 +8.0000 H+  =  + 1.0000 Cu++ + 2.0000 Cr+++ + 4.0000 H2O
-        log_k           16.2174
-	-delta_H	-268.768	kJ/mol	# Calculated enthalpy of reaction	CuCr2O4
+       CuCr2O4 + 8 H+ = Cu+2 + 2 Cr+3 + 4 H2O
+        log_k 16.2174
+	-delta_H -268.768 kJ/mol # Calculated enthalpy of reaction CuCr2O4
 #	Enthalpy of formation:	-307.331 kcal/mol
-        -analytic -1.8199e+002 -1.0254e-002 2.0123e+004 5.4062e+001 3.4178e+002
+        -analytic -1.8199e+2 -1.0254e-2 2.0123e+4 5.4062e+1 3.4178e+2
 #       -Range:  0-200
 
 CuF
-       CuF  =  + 1.0000 Cu+ + 1.0000 F-
-        log_k           7.0800
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	CuF
+       CuF = Cu+ + F-
+        log_k 7.08
+	-delta_H 0 # Not possible to calculate enthalpy of reaction CuF
 #	Enthalpy of formation:	0 kcal/mol
 
 CuF2
-       CuF2  =  + 1.0000 Cu++ + 2.0000 F-
-        log_k           -0.6200
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	CuF2
+       CuF2 = Cu+2 + 2 F-
+        log_k -0.62
+	-delta_H 0 # Not possible to calculate enthalpy of reaction CuF2
 #	Enthalpy of formation:	0 kcal/mol
 
 CuF2:2H2O
-       CuF2:2H2O  =  + 1.0000 Cu++ + 2.0000 F- + 2.0000 H2O
-        log_k           -4.5500
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	CuF2:2H2O
+       CuF2:2H2O = Cu+2 + 2 F- + 2 H2O
+        log_k -4.55
+	-delta_H 0 # Not possible to calculate enthalpy of reaction CuF2:2H2O
 #	Enthalpy of formation:	0 kcal/mol
 
 CuSeO3
-       CuSeO3  =  + 1.0000 Cu++ + 1.0000 SeO3--
-        log_k           -7.6767
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	CuSeO3
+       CuSeO3 = Cu+2 + SeO3-2
+        log_k -7.6767
+	-delta_H 0 # Not possible to calculate enthalpy of reaction CuSeO3
 #	Enthalpy of formation:	0 kcal/mol
 
 Cuprite
-        Cu2O +2.0000 H+  =  + 1.0000 H2O + 2.0000 Cu+
-        log_k           -1.9031
-	-delta_H	28.355	kJ/mol	# Calculated enthalpy of reaction	Cuprite
+        Cu2O + 2 H+ = H2O + 2 Cu+
+        log_k -1.9031
+	-delta_H 28.355 kJ/mol # Calculated enthalpy of reaction Cuprite
 #	Enthalpy of formation:	-40.83 kcal/mol
-        -analytic -8.6240e+001 -1.1445e-002 1.7851e+003 3.3041e+001 2.7880e+001
+        -analytic -8.624e+1 -1.1445e-2 1.7851e+3 3.3041e+1 2.788e+1
 #       -Range:  0-300
 
 Daphnite-14A
-        Fe5AlAlSi3O10(OH)8 +16.0000 H+  =  + 2.0000 Al+++ + 3.0000 SiO2 + 5.0000 Fe++ + 12.0000 H2O
-        log_k           52.2821
-	-delta_H	-517.561	kJ/mol	# Calculated enthalpy of reaction	Daphnite-14A
+        Fe5AlAlSi3O10(OH)8 + 16 H+ = 2 Al+3 + 3 SiO2 + 5 Fe+2 + 12 H2O
+        log_k 52.2821
+	-delta_H -517.561 kJ/mol # Calculated enthalpy of reaction Daphnite-14A
 #	Enthalpy of formation:	-1693.04 kcal/mol
-        -analytic -1.5261e+002 -6.1392e-002 2.8283e+004 5.1788e+001 4.4137e+002
+        -analytic -1.5261e+2 -6.1392e-2 2.8283e+4 5.1788e+1 4.4137e+2
 #       -Range:  0-300
 
 Daphnite-7A
-        Fe5AlAlSi3O10(OH)8 +16.0000 H+  =  + 2.0000 Al+++ + 3.0000 SiO2 + 5.0000 Fe++ + 12.0000 H2O
-        log_k           55.6554
-	-delta_H	-532.326	kJ/mol	# Calculated enthalpy of reaction	Daphnite-7A
+        Fe5AlAlSi3O10(OH)8 + 16 H+ = 2 Al+3 + 3 SiO2 + 5 Fe+2 + 12 H2O
+        log_k 55.6554
+	-delta_H -532.326 kJ/mol # Calculated enthalpy of reaction Daphnite-7A
 #	Enthalpy of formation:	-1689.51 kcal/mol
-        -analytic -1.6430e+002 -6.3160e-002 2.9499e+004 5.6442e+001 4.6035e+002
+        -analytic -1.643e+2 -6.316e-2 2.9499e+4 5.6442e+1 4.6035e+2
 #       -Range:  0-300
 
 Dawsonite
-        NaAlCO3(OH)2 +3.0000 H+  =  + 1.0000 Al+++ + 1.0000 HCO3- + 1.0000 Na+ + 2.0000 H2O
-        log_k           4.3464
-	-delta_H	-76.3549	kJ/mol	# Calculated enthalpy of reaction	Dawsonite
+        NaAlCO3(OH)2 + 3 H+ = Al+3 + HCO3- + Na+ + 2 H2O
+        log_k 4.3464
+	-delta_H -76.3549 kJ/mol # Calculated enthalpy of reaction Dawsonite
 #	Enthalpy of formation:	-1963.96 kJ/mol
-        -analytic -1.1393e+002 -2.3487e-002 7.1758e+003 4.0900e+001 1.2189e+002
+        -analytic -1.1393e+2 -2.3487e-2 7.1758e+3 4.09e+1 1.2189e+2
 #       -Range:  0-200
 
 Delafossite
-        CuFeO2 +4.0000 H+  =  + 1.0000 Cu+ + 1.0000 Fe+++ + 2.0000 H2O
-        log_k           -6.4172
-	-delta_H	-18.6104	kJ/mol	# Calculated enthalpy of reaction	Delafossite
+        CuFeO2 + 4 H+ = Cu+ + Fe+3 + 2 H2O
+        log_k -6.4172
+	-delta_H -18.6104 kJ/mol # Calculated enthalpy of reaction Delafossite
 #	Enthalpy of formation:	-126.904 kcal/mol
-        -analytic -1.5275e+002 -3.5478e-002 5.1404e+003 5.6437e+001 8.0255e+001
+        -analytic -1.5275e+2 -3.5478e-2 5.1404e+3 5.6437e+1 8.0255e+1
 #       -Range:  0-300
 
 Diaspore
-        AlHO2 +3.0000 H+  =  + 1.0000 Al+++ + 2.0000 H2O
-        log_k           7.1603
-	-delta_H	-110.42	kJ/mol	# Calculated enthalpy of reaction	Diaspore
+        AlHO2 + 3 H+ = Al+3 + 2 H2O
+        log_k 7.1603
+	-delta_H -110.42 kJ/mol # Calculated enthalpy of reaction Diaspore
 #	Enthalpy of formation:	-238.924 kcal/mol
-        -analytic -1.2618e+002 -3.1671e-002 8.8737e+003 4.5669e+001 1.3850e+002
+        -analytic -1.2618e+2 -3.1671e-2 8.8737e+3 4.5669e+1 1.385e+2
 #       -Range:  0-300
 
 Dicalcium_silicate
-        Ca2SiO4 +4.0000 H+  =  + 1.0000 SiO2 + 2.0000 Ca++ + 2.0000 H2O
-        log_k           37.1725
-	-delta_H	-217.642	kJ/mol	# Calculated enthalpy of reaction	Dicalcium_silicate
+        Ca2SiO4 + 4 H+ = SiO2 + 2 Ca+2 + 2 H2O
+        log_k 37.1725
+	-delta_H -217.642 kJ/mol # Calculated enthalpy of reaction Dicalcium_silicate
 #	Enthalpy of formation:	-2317.9 kJ/mol
-        -analytic -5.9723e+001 -1.3682e-002 1.5461e+004 2.1547e+001 -3.7732e+005
+        -analytic -5.9723e+1 -1.3682e-2 1.5461e+4 2.1547e+1 -3.7732e+5
 #       -Range:  0-300
 
 Diopside
-        CaMgSi2O6 +4.0000 H+  =  + 1.0000 Ca++ + 1.0000 Mg++ + 2.0000 H2O + 2.0000 SiO2
-        log_k           20.9643
-	-delta_H	-133.775	kJ/mol	# Calculated enthalpy of reaction	Diopside
+        CaMgSi2O6 + 4 H+ = Ca+2 + Mg+2 + 2 H2O + 2 SiO2
+        log_k 20.9643
+	-delta_H -133.775 kJ/mol # Calculated enthalpy of reaction Diopside
 #	Enthalpy of formation:	-765.378 kcal/mol
-        -analytic 7.1240e+001 1.5514e-002 8.1437e+003 -3.0672e+001 -5.6880e+005
+        -analytic 7.124e+1 1.5514e-2 8.1437e+3 -3.0672e+1 -5.688e+5
 #       -Range:  0-300
 
 Dioptase
-        CuSiO2(OH)2 +2.0000 H+  =  + 1.0000 Cu++ + 1.0000 SiO2 + 2.0000 H2O
-        log_k           6.0773
-	-delta_H	-25.2205	kJ/mol	# Calculated enthalpy of reaction	Dioptase
+        CuSiO2(OH)2 + 2 H+ = Cu+2 + SiO2 + 2 H2O
+        log_k 6.0773
+	-delta_H -25.2205 kJ/mol # Calculated enthalpy of reaction Dioptase
 #	Enthalpy of formation:	-1358.47 kJ/mol
-        -analytic 2.3913e+002 6.2669e-002 -5.4030e+003 -9.4420e+001 -9.1834e+001
+        -analytic 2.3913e+2 6.2669e-2 -5.403e+3 -9.442e+1 -9.1834e+1
 #       -Range:  0-200
 
 Dolomite
-        CaMg(CO3)2 +2.0000 H+  =  + 1.0000 Ca++ + 1.0000 Mg++ + 2.0000 HCO3-
-        log_k           2.5135
-	-delta_H	-59.9651	kJ/mol	# Calculated enthalpy of reaction	Dolomite
+        CaMg(CO3)2 + 2 H+ = Ca+2 + Mg+2 + 2 HCO3-
+        log_k 2.5135
+	-delta_H -59.9651 kJ/mol # Calculated enthalpy of reaction Dolomite
 #	Enthalpy of formation:	-556.631 kcal/mol
-        -analytic -3.1782e+002 -9.8179e-002 1.0845e+004 1.2657e+002 1.6932e+002
+        -analytic -3.1782e+2 -9.8179e-2 1.0845e+4 1.2657e+2 1.6932e+2
 #       -Range:  0-300
 
 Dolomite-dis
-        CaMg(CO3)2 +2.0000 H+  =  + 1.0000 Ca++ + 1.0000 Mg++ + 2.0000 HCO3-
-        log_k           4.0579
-	-delta_H	-72.2117	kJ/mol	# Calculated enthalpy of reaction	Dolomite-dis
+        CaMg(CO3)2 + 2 H+ = Ca+2 + Mg+2 + 2 HCO3-
+        log_k 4.0579
+	-delta_H -72.2117 kJ/mol # Calculated enthalpy of reaction Dolomite-dis
 #	Enthalpy of formation:	-553.704 kcal/mol
-        -analytic -3.1706e+002 -9.7886e-002 1.1442e+004 1.2604e+002 1.7864e+002
+        -analytic -3.1706e+2 -9.7886e-2 1.1442e+4 1.2604e+2 1.7864e+2
 #       -Range:  0-300
 
 Dolomite-ord
-        CaMg(CO3)2 +2.0000 H+  =  + 1.0000 Ca++ + 1.0000 Mg++ + 2.0000 HCO3-
-        log_k           2.5135
-	-delta_H	-59.9651	kJ/mol	# Calculated enthalpy of reaction	Dolomite-ord
+        CaMg(CO3)2 + 2 H+ = Ca+2 + Mg+2 + 2 HCO3-
+        log_k 2.5135
+	-delta_H -59.9651 kJ/mol # Calculated enthalpy of reaction Dolomite-ord
 #	Enthalpy of formation:	-556.631 kcal/mol
-        -analytic -3.1654e+002 -9.7902e-002 1.0805e+004 1.2607e+002 1.6870e+002
+        -analytic -3.1654e+2 -9.7902e-2 1.0805e+4 1.2607e+2 1.687e+2
 #       -Range:  0-300
 
 Downeyite
-        SeO2 +1.0000 H2O  =  + 1.0000 SeO3-- + 2.0000 H+
-        log_k           -6.7503
-	-delta_H	1.74473	kJ/mol	# Calculated enthalpy of reaction	Downeyite
+        SeO2 + H2O = SeO3-2 + 2 H+
+        log_k -6.7503
+	-delta_H 1.74473 kJ/mol # Calculated enthalpy of reaction Downeyite
 #	Enthalpy of formation:	-53.8 kcal/mol
-        -analytic -1.2868e+002 -6.1183e-002 1.5802e+003 5.4490e+001 2.4696e+001
+        -analytic -1.2868e+2 -6.1183e-2 1.5802e+3 5.449e+1 2.4696e+1
 #       -Range:  0-300
 
 Dy
-       Dy +3.0000 H+ +0.7500 O2  =  + 1.0000 Dy+++ + 1.5000 H2O
-        log_k           180.8306
-	-delta_H	-1116.29	kJ/mol	# Calculated enthalpy of reaction	Dy
+       Dy + 3 H+ + 0.75 O2 = Dy+3 + 1.5 H2O
+        log_k 180.8306
+	-delta_H -1116.29 kJ/mol # Calculated enthalpy of reaction Dy
 #	Enthalpy of formation:	0 kJ/mol
-        -analytic -6.8317e+001 -2.8321e-002 5.8927e+004 2.4211e+001 9.1953e+002
+        -analytic -6.8317e+1 -2.8321e-2 5.8927e+4 2.4211e+1 9.1953e+2
 #       -Range:  0-300
 
 Dy(OH)3
-       Dy(OH)3 +3.0000 H+  =  + 1.0000 Dy+++ + 3.0000 H2O
-        log_k           15.8852
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Dy(OH)3
+       Dy(OH)3 + 3 H+ = Dy+3 + 3 H2O
+        log_k 15.8852
+	-delta_H 0 # Not possible to calculate enthalpy of reaction Dy(OH)3
 #	Enthalpy of formation:	0 kcal/mol
 
 Dy(OH)3(am)
-       Dy(OH)3 +3.0000 H+  =  + 1.0000 Dy+++ + 3.0000 H2O
-        log_k           17.4852
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Dy(OH)3(am)
+       Dy(OH)3 + 3 H+ = Dy+3 + 3 H2O
+        log_k 17.4852
+	-delta_H 0 # Not possible to calculate enthalpy of reaction Dy(OH)3(am)
 #	Enthalpy of formation:	0 kcal/mol
 
 Dy2(CO3)3
-       Dy2(CO3)3 +3.0000 H+  =  + 2.0000 Dy+++ + 3.0000 HCO3-
-        log_k           -3.0136
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Dy2(CO3)3
+       Dy2(CO3)3 + 3 H+ = 2 Dy+3 + 3 HCO3-
+        log_k -3.0136
+	-delta_H 0 # Not possible to calculate enthalpy of reaction Dy2(CO3)3
 #	Enthalpy of formation:	0 kcal/mol
 
 Dy2O3
-       Dy2O3 +6.0000 H+  =  + 2.0000 Dy+++ + 3.0000 H2O
-        log_k           47.0000
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Dy2O3
+       Dy2O3 + 6 H+ = 2 Dy+3 + 3 H2O
+        log_k 47
+	-delta_H 0 # Not possible to calculate enthalpy of reaction Dy2O3
 #	Enthalpy of formation:	0 kcal/mol
 
 DyF3:.5H2O
-       DyF3:.5H2O  =  + 0.5000 H2O + 1.0000 Dy+++ + 3.0000 F-
-        log_k           -16.5000
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	DyF3:.5H2O
+       DyF3:.5H2O = 0.5 H2O + Dy+3 + 3 F-
+        log_k -16.5
+	-delta_H 0 # Not possible to calculate enthalpy of reaction DyF3:.5H2O
 #	Enthalpy of formation:	0 kcal/mol
 
 DyPO4:10H2O
-       DyPO4:10H2O +1.0000 H+  =  + 1.0000 Dy+++ + 1.0000 HPO4-- + 10.0000 H2O
-        log_k           -11.9782
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	DyPO4:10H2O
+       DyPO4:10H2O + H+ = Dy+3 + HPO4-2 + 10 H2O
+        log_k -11.9782
+	-delta_H 0 # Not possible to calculate enthalpy of reaction DyPO4:10H2O
 #	Enthalpy of formation:	0 kcal/mol
 
 Enstatite
-        MgSiO3 +2.0000 H+  =  + 1.0000 H2O + 1.0000 Mg++ + 1.0000 SiO2
-        log_k           11.3269
-	-delta_H	-82.7302	kJ/mol	# Calculated enthalpy of reaction	Enstatite
+        MgSiO3 + 2 H+ = H2O + Mg+2 + SiO2
+        log_k 11.3269
+	-delta_H -82.7302 kJ/mol # Calculated enthalpy of reaction Enstatite
 #	Enthalpy of formation:	-369.686 kcal/mol
-        -analytic -4.9278e+001 -3.2832e-003 9.5205e+003 1.4437e+001 -5.4324e+005
+        -analytic -4.9278e+1 -3.2832e-3 9.5205e+3 1.4437e+1 -5.4324e+5
 #       -Range:  0-300
 
 Epidote
-        Ca2FeAl2Si3O12OH +13.0000 H+  =  + 1.0000 Fe+++ + 2.0000 Al+++ + 2.0000 Ca++ + 3.0000 SiO2 + 7.0000 H2O
-        log_k           32.9296
-	-delta_H	-386.451	kJ/mol	# Calculated enthalpy of reaction	Epidote
+        Ca2FeAl2Si3O12OH + 13 H+ = Fe+3 + 2 Al+3 + 2 Ca+2 + 3 SiO2 + 7 H2O
+        log_k 32.9296
+	-delta_H -386.451 kJ/mol # Calculated enthalpy of reaction Epidote
 #	Enthalpy of formation:	-1543.99 kcal/mol
-        -analytic -2.6187e+001 -3.6436e-002 1.9351e+004 3.3671e+000 -3.0319e+005
+        -analytic -2.6187e+1 -3.6436e-2 1.9351e+4 3.3671e+0 -3.0319e+5
 #       -Range:  0-300
 
 Epidote-ord
-        FeCa2Al2(OH)(SiO4)3 +13.0000 H+  =  + 1.0000 Fe+++ + 2.0000 Al+++ + 2.0000 Ca++ + 3.0000 SiO2 + 7.0000 H2O
-        log_k           32.9296
-	-delta_H	-386.351	kJ/mol	# Calculated enthalpy of reaction	Epidote-ord
+        FeCa2Al2(OH)(SiO4)3 + 13 H+ = Fe+3 + 2 Al+3 + 2 Ca+2 + 3 SiO2 + 7 H2O
+        log_k 32.9296
+	-delta_H -386.351 kJ/mol # Calculated enthalpy of reaction Epidote-ord
 #	Enthalpy of formation:	-1544.02 kcal/mol
-        -analytic 1.9379e+001 -3.2870e-002 1.5692e+004 -1.1901e+001 2.4485e+002
+        -analytic 1.9379e+1 -3.287e-2 1.5692e+4 -1.1901e+1 2.4485e+2
 #       -Range:  0-300
 
 Epsomite
-        MgSO4:7H2O  =  + 1.0000 Mg++ + 1.0000 SO4-- + 7.0000 H2O
-        log_k           -1.9623
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Epsomite
+        MgSO4:7H2O = Mg+2 + SO4-2 + 7 H2O
+        log_k -1.9623
+	-delta_H 0 # Not possible to calculate enthalpy of reaction Epsomite
 #	Enthalpy of formation:	0 kcal/mol
 
 Er
-       Er +3.0000 H+ +0.7500 O2  =  + 1.0000 Er+++ + 1.5000 H2O
-        log_k           181.7102
-	-delta_H	-1124.66	kJ/mol	# Calculated enthalpy of reaction	Er
+       Er + 3 H+ + 0.75 O2 = Er+3 + 1.5 H2O
+        log_k 181.7102
+	-delta_H -1124.66 kJ/mol # Calculated enthalpy of reaction Er
 #	Enthalpy of formation:	0 kJ/mol
-        -analytic -1.4459e+002 -3.8221e-002 6.4073e+004 5.1047e+001 -3.1503e+005
+        -analytic -1.4459e+2 -3.8221e-2 6.4073e+4 5.1047e+1 -3.1503e+5
 #       -Range:  0-300
 
 Er(OH)3
-       Er(OH)3 +3.0000 H+  =  + 1.0000 Er+++ + 3.0000 H2O
-        log_k           14.9852
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Er(OH)3
+       Er(OH)3 + 3 H+ = Er+3 + 3 H2O
+        log_k 14.9852
+	-delta_H 0 # Not possible to calculate enthalpy of reaction Er(OH)3
 #	Enthalpy of formation:	0 kcal/mol
 
 Er(OH)3(am)
-       Er(OH)3 +3.0000 H+  =  + 1.0000 Er+++ + 3.0000 H2O
-        log_k           18.9852
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Er(OH)3(am)
+       Er(OH)3 + 3 H+ = Er+3 + 3 H2O
+        log_k 18.9852
+	-delta_H 0 # Not possible to calculate enthalpy of reaction Er(OH)3(am)
 #	Enthalpy of formation:	0 kcal/mol
 
 Er2(CO3)3
-       Er2(CO3)3 +3.0000 H+  =  + 2.0000 Er+++ + 3.0000 HCO3-
-        log_k           -2.6136
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Er2(CO3)3
+       Er2(CO3)3 + 3 H+ = 2 Er+3 + 3 HCO3-
+        log_k -2.6136
+	-delta_H 0 # Not possible to calculate enthalpy of reaction Er2(CO3)3
 #	Enthalpy of formation:	0 kcal/mol
 
 Er2O3
-       Er2O3 +6.0000 H+  =  + 2.0000 Er+++ + 3.0000 H2O
-        log_k           42.1000
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Er2O3
+       Er2O3 + 6 H+ = 2 Er+3 + 3 H2O
+        log_k 42.1
+	-delta_H 0 # Not possible to calculate enthalpy of reaction Er2O3
 #	Enthalpy of formation:	0 kcal/mol
 
 ErF3:.5H2O
-       ErF3:.5H2O  =  + 0.5000 H2O + 1.0000 Er+++ + 3.0000 F-
-        log_k           -16.3000
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	ErF3:.5H2O
+       ErF3:.5H2O = 0.5 H2O + Er+3 + 3 F-
+        log_k -16.3
+	-delta_H 0 # Not possible to calculate enthalpy of reaction ErF3:.5H2O
 #	Enthalpy of formation:	0 kcal/mol
 
 ErPO4:10H2O
-       ErPO4:10H2O +1.0000 H+  =  + 1.0000 Er+++ + 1.0000 HPO4-- + 10.0000 H2O
-        log_k           -11.8782
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	ErPO4:10H2O
+       ErPO4:10H2O + H+ = Er+3 + HPO4-2 + 10 H2O
+        log_k -11.8782
+	-delta_H 0 # Not possible to calculate enthalpy of reaction ErPO4:10H2O
 #	Enthalpy of formation:	0 kcal/mol
 
 Erythrite
-        Co3(AsO4)2:8H2O +4.0000 H+  =  + 2.0000 H2AsO4- + 3.0000 Co++ + 8.0000 H2O
-        log_k           6.3930
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Erythrite
+        Co3(AsO4)2:8H2O + 4 H+ = 2 H2AsO4- + 3 Co+2 + 8 H2O
+        log_k 6.393
+	-delta_H 0 # Not possible to calculate enthalpy of reaction Erythrite
 #	Enthalpy of formation:	0 kcal/mol
 
 Eskolaite
-        Cr2O3 +2.0000 H2O +1.5000 O2  =  + 2.0000 CrO4-- + 4.0000 H+
-        log_k           -9.1306
-	-delta_H	-32.6877	kJ/mol	# Calculated enthalpy of reaction	Eskolaite
+        Cr2O3 + 2 H2O + 1.5 O2 = 2 CrO4-2 + 4 H+
+        log_k -9.1306
+	-delta_H -32.6877 kJ/mol # Calculated enthalpy of reaction Eskolaite
 #	Enthalpy of formation:	-1139.74 kJ/mol
-        -analytic -2.0411e+002 -1.2809e-001 2.2197e+003 9.1186e+001 3.4697e+001
+        -analytic -2.0411e+2 -1.2809e-1 2.2197e+3 9.1186e+1 3.4697e+1
 #       -Range:  0-300
 
 Ettringite
-        Ca6Al2(SO4)3(OH)12:26H2O +12.0000 H+  =  + 2.0000 Al+++ + 3.0000 SO4-- + 6.0000 Ca++ + 38.0000 H2O
-        log_k           62.5362
-	-delta_H	-382.451	kJ/mol	# Calculated enthalpy of reaction	Ettringite
+        Ca6Al2(SO4)3(OH)12:26H2O + 12 H+ = 2 Al+3 + 3 SO4-2 + 6 Ca+2 + 38 H2O
+        log_k 62.5362
+	-delta_H -382.451 kJ/mol # Calculated enthalpy of reaction Ettringite
 #	Enthalpy of formation:	-4193 kcal/mol
-        -analytic -1.0576e+003 -1.1585e-001 5.9580e+004 3.8585e+002 1.0121e+003
+        -analytic -1.0576e+3 -1.1585e-1 5.958e+4 3.8585e+2 1.0121e+3
 #       -Range:  0-200
 
 Eu
-       Eu +3.0000 H+ +0.7500 O2  =  + 1.0000 Eu+++ + 1.5000 H2O
-        log_k           165.1443
-	-delta_H	-1025.08	kJ/mol	# Calculated enthalpy of reaction	Eu
+       Eu + 3 H+ + 0.75 O2 = Eu+3 + 1.5 H2O
+        log_k 165.1443
+	-delta_H -1025.08 kJ/mol # Calculated enthalpy of reaction Eu
 #	Enthalpy of formation:	0 kJ/mol
-        -analytic -6.5749e+001 -2.8921e-002 5.4018e+004 2.3561e+001 8.4292e+002
+        -analytic -6.5749e+1 -2.8921e-2 5.4018e+4 2.3561e+1 8.4292e+2
 #       -Range:  0-300
 
 Eu(IO3)3:2H2O
-       Eu(IO3)3:2H2O  =  + 1.0000 Eu+++ + 2.0000 H2O + 3.0000 IO3-
-        log_k           -11.6999
-	-delta_H	20.8847	kJ/mol	# Calculated enthalpy of reaction	Eu(IO3)3:2H2O
+       Eu(IO3)3:2H2O = Eu+3 + 2 H2O + 3 IO3-
+        log_k -11.6999
+	-delta_H 20.8847 kJ/mol # Calculated enthalpy of reaction Eu(IO3)3:2H2O
 #	Enthalpy of formation:	-1861.99 kJ/mol
-        -analytic -3.4616e+001 -1.9914e-002 -1.1966e+003 1.3276e+001 -2.0308e+001
+        -analytic -3.4616e+1 -1.9914e-2 -1.1966e+3 1.3276e+1 -2.0308e+1
 #       -Range:  0-200
 
 Eu(NO3)3:6H2O
-       Eu(NO3)3:6H2O  =  + 1.0000 Eu+++ + 3.0000 NO3- + 6.0000 H2O
-        log_k           1.3082
-	-delta_H	15.2254	kJ/mol	# Calculated enthalpy of reaction	Eu(NO3)3:6H2O
+       Eu(NO3)3:6H2O = Eu+3 + 3 NO3- + 6 H2O
+        log_k 1.3082
+	-delta_H 15.2254 kJ/mol # Calculated enthalpy of reaction Eu(NO3)3:6H2O
 #	Enthalpy of formation:	-2956.11 kJ/mol
-        -analytic -1.3205e+002 -2.0427e-002 3.9623e+003 5.0976e+001 6.7332e+001
+        -analytic -1.3205e+2 -2.0427e-2 3.9623e+3 5.0976e+1 6.7332e+1
 #       -Range:  0-200
 
 Eu(OH)2.5Cl.5
-       Eu(OH)2.5Cl.5 +2.5000 H+  =  + 0.5000 Cl- + 1.0000 Eu+++ + 2.5000 H2O
-        log_k           12.5546
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Eu(OH)2.5Cl.5
+       Eu(OH)2.5Cl.5 + 2.5 H+ = 0.5 Cl- + Eu+3 + 2.5 H2O
+        log_k 12.5546
+	-delta_H 0 # Not possible to calculate enthalpy of reaction Eu(OH)2.5Cl.5
 #	Enthalpy of formation:	0 kcal/mol
 
 Eu(OH)2Cl
-       Eu(OH)2Cl +2.0000 H+  =  + 1.0000 Cl- + 1.0000 Eu+++ + 2.0000 H2O
-        log_k           8.7974
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Eu(OH)2Cl
+       Eu(OH)2Cl + 2 H+ = Cl- + Eu+3 + 2 H2O
+        log_k 8.7974
+	-delta_H 0 # Not possible to calculate enthalpy of reaction Eu(OH)2Cl
 #	Enthalpy of formation:	0 kcal/mol
 
 Eu(OH)3
-       Eu(OH)3 +3.0000 H+  =  + 1.0000 Eu+++ + 3.0000 H2O
-        log_k           15.3482
-	-delta_H	-126.897	kJ/mol	# Calculated enthalpy of reaction	Eu(OH)3
+       Eu(OH)3 + 3 H+ = Eu+3 + 3 H2O
+        log_k 15.3482
+	-delta_H -126.897 kJ/mol # Calculated enthalpy of reaction Eu(OH)3
 #	Enthalpy of formation:	-1336.04 kJ/mol
-        -analytic -6.3077e+001 -6.1421e-003 8.7323e+003 2.0595e+001 1.4831e+002
+        -analytic -6.3077e+1 -6.1421e-3 8.7323e+3 2.0595e+1 1.4831e+2
 #       -Range:  0-200
 
 Eu2(CO3)3:3H2O
-       Eu2(CO3)3:3H2O +3.0000 H+  =  + 2.0000 Eu+++ + 3.0000 H2O + 3.0000 HCO3-
-        log_k           -5.8707
-	-delta_H	-137.512	kJ/mol	# Calculated enthalpy of reaction	Eu2(CO3)3:3H2O
+       Eu2(CO3)3:3H2O + 3 H+ = 2 Eu+3 + 3 H2O + 3 HCO3-
+        log_k -5.8707
+	-delta_H -137.512 kJ/mol # Calculated enthalpy of reaction Eu2(CO3)3:3H2O
 #	Enthalpy of formation:	-4000.65 kJ/mol
-        -analytic -1.4134e+002 -4.0240e-002 9.5883e+003 4.6591e+001 1.6287e+002
+        -analytic -1.4134e+2 -4.024e-2 9.5883e+3 4.6591e+1 1.6287e+2
 #       -Range:  0-200
 
 Eu2(SO4)3:8H2O
-       Eu2(SO4)3:8H2O  =  + 2.0000 Eu+++ + 3.0000 SO4-- + 8.0000 H2O
-        log_k           -10.8524
-	-delta_H	-86.59	kJ/mol	# Calculated enthalpy of reaction	Eu2(SO4)3:8H2O
+       Eu2(SO4)3:8H2O = 2 Eu+3 + 3 SO4-2 + 8 H2O
+        log_k -10.8524
+	-delta_H -86.59 kJ/mol # Calculated enthalpy of reaction Eu2(SO4)3:8H2O
 #	Enthalpy of formation:	-6139.77 kJ/mol
-        -analytic -5.6582e+001 -3.8846e-002 3.3821e+003 1.8561e+001 5.7452e+001
+        -analytic -5.6582e+1 -3.8846e-2 3.3821e+3 1.8561e+1 5.7452e+1
 #       -Range:  0-200
 
 Eu2O3(cubic)
-       Eu2O3 +6.0000 H+  =  + 2.0000 Eu+++ + 3.0000 H2O
-        log_k           51.7818
-	-delta_H	-406.403	kJ/mol	# Calculated enthalpy of reaction	Eu2O3(cubic)
+       Eu2O3 + 6 H+ = 2 Eu+3 + 3 H2O
+        log_k 51.7818
+	-delta_H -406.403 kJ/mol # Calculated enthalpy of reaction Eu2O3(cubic)
 #	Enthalpy of formation:	-1661.96 kJ/mol
-        -analytic -5.3469e+001 -1.2554e-002 2.1925e+004 1.4324e+001 3.7233e+002
+        -analytic -5.3469e+1 -1.2554e-2 2.1925e+4 1.4324e+1 3.7233e+2
 #       -Range:  0-200
 
 Eu2O3(monoclinic)
-       Eu2O3 +6.0000 H+  =  + 2.0000 Eu+++ + 3.0000 H2O
-        log_k           53.3936
-	-delta_H	-417.481	kJ/mol	# Calculated enthalpy of reaction	Eu2O3(monoclinic)
+       Eu2O3 + 6 H+ = 2 Eu+3 + 3 H2O
+        log_k 53.3936
+	-delta_H -417.481 kJ/mol # Calculated enthalpy of reaction Eu2O3(monoclinic)
 #	Enthalpy of formation:	-1650.88 kJ/mol
-        -analytic -5.4022e+001 -1.2627e-002 2.2508e+004 1.4416e+001 3.8224e+002
+        -analytic -5.4022e+1 -1.2627e-2 2.2508e+4 1.4416e+1 3.8224e+2
 #       -Range:  0-200
 
 Eu3O4
-       Eu3O4 +8.0000 H+  =  + 1.0000 Eu++ + 2.0000 Eu+++ + 4.0000 H2O
-        log_k           87.0369
-	-delta_H	-611.249	kJ/mol	# Calculated enthalpy of reaction	Eu3O4
+       Eu3O4 + 8 H+ = Eu+2 + 2 Eu+3 + 4 H2O
+        log_k 87.0369
+	-delta_H -611.249 kJ/mol # Calculated enthalpy of reaction Eu3O4
 #	Enthalpy of formation:	-2270.56 kJ/mol
-        -analytic -1.1829e+002 -2.0354e-002 3.4981e+004 3.8007e+001 5.9407e+002
+        -analytic -1.1829e+2 -2.0354e-2 3.4981e+4 3.8007e+1 5.9407e+2
 #       -Range:  0-200
 
 EuBr3
-       EuBr3  =  + 1.0000 Eu+++ + 3.0000 Br-
-        log_k           29.8934
-	-delta_H	-217.166	kJ/mol	# Calculated enthalpy of reaction	EuBr3
+       EuBr3 = Eu+3 + 3 Br-
+        log_k 29.8934
+	-delta_H -217.166 kJ/mol # Calculated enthalpy of reaction EuBr3
 #	Enthalpy of formation:	-752.769 kJ/mol
-        -analytic 6.0207e+001 -2.5234e-002 6.6823e+003 -1.8276e+001 1.1345e+002
+        -analytic 6.0207e+1 -2.5234e-2 6.6823e+3 -1.8276e+1 1.1345e+2
 #       -Range:  0-200
 
 EuCl2
-       EuCl2  =  + 1.0000 Eu++ + 2.0000 Cl-
-        log_k           5.9230
-	-delta_H	-39.2617	kJ/mol	# Calculated enthalpy of reaction	EuCl2
+       EuCl2 = Eu+2 + 2 Cl-
+        log_k 5.923
+	-delta_H -39.2617 kJ/mol # Calculated enthalpy of reaction EuCl2
 #	Enthalpy of formation:	-822.5 kJ/mol
-        -analytic -2.5741e+001 -2.4956e-002 1.5713e+003 1.3670e+001 2.6691e+001
+        -analytic -2.5741e+1 -2.4956e-2 1.5713e+3 1.367e+1 2.6691e+1
 #       -Range:  0-200
 
 EuCl3
-       EuCl3  =  + 1.0000 Eu+++ + 3.0000 Cl-
-        log_k           19.7149
-	-delta_H	-170.861	kJ/mol	# Calculated enthalpy of reaction	EuCl3
+       EuCl3 = Eu+3 + 3 Cl-
+        log_k 19.7149
+	-delta_H -170.861 kJ/mol # Calculated enthalpy of reaction EuCl3
 #	Enthalpy of formation:	-935.803 kJ/mol
-        -analytic 3.2865e+001 -3.1877e-002 4.9792e+003 -8.2294e+000 8.4542e+001
+        -analytic 3.2865e+1 -3.1877e-2 4.9792e+3 -8.2294e+0 8.4542e+1
 #       -Range:  0-200
 
 EuCl3:6H2O
-       EuCl3:6H2O  =  + 1.0000 Eu+++ + 3.0000 Cl- + 6.0000 H2O
-        log_k           4.9090
-	-delta_H	-40.0288	kJ/mol	# Calculated enthalpy of reaction	EuCl3:6H2O
+       EuCl3:6H2O = Eu+3 + 3 Cl- + 6 H2O
+        log_k 4.909
+	-delta_H -40.0288 kJ/mol # Calculated enthalpy of reaction EuCl3:6H2O
 #	Enthalpy of formation:	-2781.66 kJ/mol
-        -analytic -1.0987e+002 -2.9851e-002 4.9991e+003 4.3198e+001 8.4930e+001
+        -analytic -1.0987e+2 -2.9851e-2 4.9991e+3 4.3198e+1 8.493e+1
 #       -Range:  0-200
 
 EuF3:0.5H2O
-       EuF3:0.5H2O  =  + 0.5000 H2O + 1.0000 Eu+++ + 3.0000 F-
-        log_k           -16.4847
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	EuF3:0.5H2O
+       EuF3:0.5H2O = 0.5 H2O + Eu+3 + 3 F-
+        log_k -16.4847
+	-delta_H 0 # Not possible to calculate enthalpy of reaction EuF3:0.5H2O
 #	Enthalpy of formation:	0 kcal/mol
 
 EuO
-       EuO +2.0000 H+  =  + 1.0000 Eu++ + 1.0000 H2O
-        log_k           37.4800
-	-delta_H	-221.196	kJ/mol	# Calculated enthalpy of reaction	EuO
+       EuO + 2 H+ = Eu+2 + H2O
+        log_k 37.48
+	-delta_H -221.196 kJ/mol # Calculated enthalpy of reaction EuO
 #	Enthalpy of formation:	-592.245 kJ/mol
-        -analytic -8.9517e+001 -1.7523e-002 1.4385e+004 3.3933e+001 2.2449e+002
+        -analytic -8.9517e+1 -1.7523e-2 1.4385e+4 3.3933e+1 2.2449e+2
 #       -Range:  0-300
 
 EuOCl
-       EuOCl +2.0000 H+  =  + 1.0000 Cl- + 1.0000 Eu+++ + 1.0000 H2O
-        log_k           15.6683
-	-delta_H	-147.173	kJ/mol	# Calculated enthalpy of reaction	EuOCl
+       EuOCl + 2 H+ = Cl- + Eu+3 + H2O
+        log_k 15.6683
+	-delta_H -147.173 kJ/mol # Calculated enthalpy of reaction EuOCl
 #	Enthalpy of formation:	-911.17 kJ/mol
-        -analytic -7.7446e+000 -1.4960e-002 6.6242e+003 2.2813e+000 1.1249e+002
+        -analytic -7.7446e+0 -1.496e-2 6.6242e+3 2.2813e+0 1.1249e+2
 #       -Range:  0-200
 
 EuOHCO3
-       EuOHCO3 +2.0000 H+  =  + 1.0000 Eu+++ + 1.0000 H2O + 1.0000 HCO3-
-        log_k           2.5239
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	EuOHCO3
+       EuOHCO3 + 2 H+ = Eu+3 + H2O + HCO3-
+        log_k 2.5239
+	-delta_H 0 # Not possible to calculate enthalpy of reaction EuOHCO3
 #	Enthalpy of formation:	0 kcal/mol
 
 EuPO4:10H2O
-       EuPO4:10H2O +1.0000 H+  =  + 1.0000 Eu+++ + 1.0000 HPO4-- + 10.0000 H2O
-        log_k           -12.0782
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	EuPO4:10H2O
+       EuPO4:10H2O + H+ = Eu+3 + HPO4-2 + 10 H2O
+        log_k -12.0782
+	-delta_H 0 # Not possible to calculate enthalpy of reaction EuPO4:10H2O
 #	Enthalpy of formation:	0 kcal/mol
 
 EuS
-       EuS +1.0000 H+  =  + 1.0000 Eu++ + 1.0000 HS-
-        log_k           14.9068
-	-delta_H	-96.4088	kJ/mol	# Calculated enthalpy of reaction	EuS
+       EuS + H+ = Eu+2 + HS-
+        log_k 14.9068
+	-delta_H -96.4088 kJ/mol # Calculated enthalpy of reaction EuS
 #	Enthalpy of formation:	-447.302 kJ/mol
-        -analytic -4.1026e+001 -1.5582e-002 5.7842e+003 1.6639e+001 9.8238e+001
+        -analytic -4.1026e+1 -1.5582e-2 5.7842e+3 1.6639e+1 9.8238e+1
 #       -Range:  0-200
 
 EuSO4
-       EuSO4  =  + 1.0000 Eu++ + 1.0000 SO4--
-        log_k           -8.8449
-	-delta_H	33.873	kJ/mol	# Calculated enthalpy of reaction	EuSO4
+       EuSO4 = Eu+2 + SO4-2
+        log_k -8.8449
+	-delta_H 33.873 kJ/mol # Calculated enthalpy of reaction EuSO4
 #	Enthalpy of formation:	-1471.08 kJ/mol
-        -analytic 3.0262e-001 -1.7571e-002 -3.0392e+003 2.5356e+000 -5.1610e+001
+        -analytic 3.0262e-1 -1.7571e-2 -3.0392e+3 2.5356e+0 -5.161e+1
 #       -Range:  0-200
 
 Eucryptite
-        LiAlSiO4 +4.0000 H+  =  + 1.0000 Al+++ + 1.0000 Li+ + 1.0000 SiO2 + 2.0000 H2O
-        log_k           13.6106
-	-delta_H	-141.818	kJ/mol	# Calculated enthalpy of reaction	Eucryptite
+        LiAlSiO4 + 4 H+ = Al+3 + Li+ + SiO2 + 2 H2O
+        log_k 13.6106
+	-delta_H -141.818 kJ/mol # Calculated enthalpy of reaction Eucryptite
 #	Enthalpy of formation:	-2124.41 kJ/mol
-        -analytic -2.2213e+000 -8.2498e-003 6.4838e+003 -1.4183e+000 1.0117e+002
+        -analytic -2.2213e+0 -8.2498e-3 6.4838e+3 -1.4183e+0 1.0117e+2
 #       -Range:  0-300
 
 Fayalite
-        Fe2SiO4 +4.0000 H+  =  + 1.0000 SiO2 + 2.0000 Fe++ + 2.0000 H2O
-        log_k           19.1113
-	-delta_H	-152.256	kJ/mol	# Calculated enthalpy of reaction	Fayalite
+        Fe2SiO4 + 4 H+ = SiO2 + 2 Fe+2 + 2 H2O
+        log_k 19.1113
+	-delta_H -152.256 kJ/mol # Calculated enthalpy of reaction Fayalite
 #	Enthalpy of formation:	-354.119 kcal/mol
-        -analytic 1.3853e+001 -3.5501e-003 7.1496e+003 -6.8710e+000 -6.3310e+004
+        -analytic 1.3853e+1 -3.5501e-3 7.1496e+3 -6.871e+0 -6.331e+4
 #       -Range:  0-300
 
 Fe
-       Fe +2.0000 H+ +0.5000 O2  =  + 1.0000 Fe++ + 1.0000 H2O
-        log_k           59.0325
-	-delta_H	-372.029	kJ/mol	# Calculated enthalpy of reaction	Fe
+       Fe + 2 H+ + 0.5 O2 = Fe+2 + H2O
+        log_k 59.0325
+	-delta_H -372.029 kJ/mol # Calculated enthalpy of reaction Fe
 #	Enthalpy of formation:	0 kcal/mol
-        -analytic -6.2882e+001 -2.0379e-002 2.0690e+004 2.3673e+001 3.2287e+002
+        -analytic -6.2882e+1 -2.0379e-2 2.069e+4 2.3673e+1 3.2287e+2
 #       -Range:  0-300
 
 Fe(OH)2
-       Fe(OH)2 +2.0000 H+  =  + 1.0000 Fe++ + 2.0000 H2O
-        log_k           13.9045
-	-delta_H	-95.4089	kJ/mol	# Calculated enthalpy of reaction	Fe(OH)2
+       Fe(OH)2 + 2 H+ = Fe+2 + 2 H2O
+        log_k 13.9045
+	-delta_H -95.4089 kJ/mol # Calculated enthalpy of reaction Fe(OH)2
 #	Enthalpy of formation:	-568.525 kJ/mol
-        -analytic -8.6666e+001 -1.8440e-002 7.5723e+003 3.2597e+001 1.1818e+002
+        -analytic -8.6666e+1 -1.844e-2 7.5723e+3 3.2597e+1 1.1818e+2
 #       -Range:  0-300
 
 Fe(OH)3
-       Fe(OH)3 +3.0000 H+  =  + 1.0000 Fe+++ + 3.0000 H2O
-        log_k           5.6556
-	-delta_H	-84.0824	kJ/mol	# Calculated enthalpy of reaction	Fe(OH)3
+       Fe(OH)3 + 3 H+ = Fe+3 + 3 H2O
+        log_k 5.6556
+	-delta_H -84.0824 kJ/mol # Calculated enthalpy of reaction Fe(OH)3
 #	Enthalpy of formation:	-823.013 kJ/mol
-        -analytic -1.3316e+002 -3.1284e-002 7.9753e+003 4.9052e+001 1.2449e+002
+        -analytic -1.3316e+2 -3.1284e-2 7.9753e+3 4.9052e+1 1.2449e+2
 #       -Range:  0-300
 
 Fe2(SO4)3
-       Fe2(SO4)3  =  + 2.0000 Fe+++ + 3.0000 SO4--
-        log_k           3.2058
-	-delta_H	-250.806	kJ/mol	# Calculated enthalpy of reaction	Fe2(SO4)3
+       Fe2(SO4)3 = 2 Fe+3 + 3 SO4-2
+        log_k 3.2058
+	-delta_H -250.806 kJ/mol # Calculated enthalpy of reaction Fe2(SO4)3
 #	Enthalpy of formation:	-2577.16 kJ/mol
-        -analytic -5.8649e+002 -2.3718e-001 2.2736e+004 2.3601e+002 3.5495e+002
+        -analytic -5.8649e+2 -2.3718e-1 2.2736e+4 2.3601e+2 3.5495e+2
 #       -Range:  0-300
 
 FeF2
-       FeF2  =  + 1.0000 Fe++ + 2.0000 F-
-        log_k           -2.3817
-	-delta_H	-51.6924	kJ/mol	# Calculated enthalpy of reaction	FeF2
+       FeF2 = Fe+2 + 2 F-
+        log_k -2.3817
+	-delta_H -51.6924 kJ/mol # Calculated enthalpy of reaction FeF2
 #	Enthalpy of formation:	-711.26 kJ/mol
-        -analytic -2.5687e+002 -8.4091e-002 8.4262e+003 1.0154e+002 1.3156e+002
+        -analytic -2.5687e+2 -8.4091e-2 8.4262e+3 1.0154e+2 1.3156e+2
 #       -Range:  0-300
 
 FeF3
-       FeF3  =  + 1.0000 Fe+++ + 3.0000 F-
-        log_k           -19.2388
-	-delta_H	-13.8072	kJ/mol	# Calculated enthalpy of reaction	FeF3
+       FeF3 = Fe+3 + 3 F-
+        log_k -19.2388
+	-delta_H -13.8072 kJ/mol # Calculated enthalpy of reaction FeF3
 #	Enthalpy of formation:	-249 kcal/mol
-        -analytic -1.6215e+001 -3.7450e-002 -1.8926e+003 5.8485e+000 -3.2134e+001
+        -analytic -1.6215e+1 -3.745e-2 -1.8926e+3 5.8485e+0 -3.2134e+1
 #       -Range:  0-200
 
 FeO
-       FeO +2.0000 H+  =  + 1.0000 Fe++ + 1.0000 H2O
-        log_k           13.5318
-	-delta_H	-106.052	kJ/mol	# Calculated enthalpy of reaction	FeO
+       FeO + 2 H+ = Fe+2 + H2O
+        log_k 13.5318
+	-delta_H -106.052 kJ/mol # Calculated enthalpy of reaction FeO
 #	Enthalpy of formation:	-65.02 kcal/mol
-        -analytic -7.8750e+001 -1.8268e-002 7.6852e+003 2.9074e+001 1.1994e+002
+        -analytic -7.875e+1 -1.8268e-2 7.6852e+3 2.9074e+1 1.1994e+2
 #       -Range:  0-300
 
 FeSO4
-       FeSO4  =  + 1.0000 Fe++ + 1.0000 SO4--
-        log_k           2.6565
-	-delta_H	-73.0878	kJ/mol	# Calculated enthalpy of reaction	FeSO4
+       FeSO4 = Fe+2 + SO4-2
+        log_k 2.6565
+	-delta_H -73.0878 kJ/mol # Calculated enthalpy of reaction FeSO4
 #	Enthalpy of formation:	-928.771 kJ/mol
-        -analytic -2.0794e+002 -7.6891e-002 7.8705e+003 8.3685e+001 1.2287e+002
+        -analytic -2.0794e+2 -7.6891e-2 7.8705e+3 8.3685e+1 1.2287e+2
 #       -Range:  0-300
 
 FeV2O4
-       FeV2O4 +8.0000 H+  =  + 1.0000 Fe++ + 2.0000 V+++ + 4.0000 H2O
-        log_k           280.5528
-	-delta_H	-1733.42	kJ/mol	# Calculated enthalpy of reaction	FeV2O4
+       FeV2O4 + 8 H+ = Fe+2 + 2 V+3 + 4 H2O
+        log_k 280.5528
+	-delta_H -1733.42 kJ/mol # Calculated enthalpy of reaction FeV2O4
 #	Enthalpy of formation:	-5.8 kcal/mol
-        -analytic -1.6736e+002 -1.9398e-002 9.5736e+004 5.3582e+001 1.6258e+003
+        -analytic -1.6736e+2 -1.9398e-2 9.5736e+4 5.3582e+1 1.6258e+3
 #       -Range:  0-200
 
 Ferrite-Ca
-        CaFe2O4 +8.0000 H+  =  + 1.0000 Ca++ + 2.0000 Fe+++ + 4.0000 H2O
-        log_k           21.5217
-	-delta_H	-264.738	kJ/mol	# Calculated enthalpy of reaction	Ferrite-Ca
+        CaFe2O4 + 8 H+ = Ca+2 + 2 Fe+3 + 4 H2O
+        log_k 21.5217
+	-delta_H -264.738 kJ/mol # Calculated enthalpy of reaction Ferrite-Ca
 #	Enthalpy of formation:	-363.494 kcal/mol
-        -analytic -2.8472e+002 -7.5870e-002 2.0688e+004 1.0485e+002 3.2289e+002
+        -analytic -2.8472e+2 -7.587e-2 2.0688e+4 1.0485e+2 3.2289e+2
 #       -Range:  0-300
 
 Ferrite-Cu
-        CuFe2O4 +8.0000 H+  =  + 1.0000 Cu++ + 2.0000 Fe+++ + 4.0000 H2O
-        log_k           10.3160
-	-delta_H	-211.647	kJ/mol	# Calculated enthalpy of reaction	Ferrite-Cu
+        CuFe2O4 + 8 H+ = Cu+2 + 2 Fe+3 + 4 H2O
+        log_k 10.316
+	-delta_H -211.647 kJ/mol # Calculated enthalpy of reaction Ferrite-Cu
 #	Enthalpy of formation:	-965.178 kJ/mol
-        -analytic -3.1271e+002 -7.9976e-002 1.8818e+004 1.1466e+002 2.9374e+002
+        -analytic -3.1271e+2 -7.9976e-2 1.8818e+4 1.1466e+2 2.9374e+2
 #       -Range:  0-300
 
 Ferrite-Dicalcium
-        Ca2Fe2O5 +10.0000 H+  =  + 2.0000 Ca++ + 2.0000 Fe+++ + 5.0000 H2O
-        log_k           56.8331
-	-delta_H	-475.261	kJ/mol	# Calculated enthalpy of reaction	Ferrite-Dicalcium
+        Ca2Fe2O5 + 10 H+ = 2 Ca+2 + 2 Fe+3 + 5 H2O
+        log_k 56.8331
+	-delta_H -475.261 kJ/mol # Calculated enthalpy of reaction Ferrite-Dicalcium
 #	Enthalpy of formation:	-2139.26 kJ/mol
-        -analytic -3.6277e+002 -9.5015e-002 3.3898e+004 1.3506e+002 5.2906e+002
+        -analytic -3.6277e+2 -9.5015e-2 3.3898e+4 1.3506e+2 5.2906e+2
 #       -Range:  0-300
 
 Ferrite-Mg
-        MgFe2O4 +8.0000 H+  =  + 1.0000 Mg++ + 2.0000 Fe+++ + 4.0000 H2O
-        log_k           21.0551
-	-delta_H	-280.056	kJ/mol	# Calculated enthalpy of reaction	Ferrite-Mg
+        MgFe2O4 + 8 H+ = Mg+2 + 2 Fe+3 + 4 H2O
+        log_k 21.0551
+	-delta_H -280.056 kJ/mol # Calculated enthalpy of reaction Ferrite-Mg
 #	Enthalpy of formation:	-1428.42 kJ/mol
-        -analytic -2.8297e+002 -7.4820e-002 2.1333e+004 1.0295e+002 3.3296e+002
+        -analytic -2.8297e+2 -7.482e-2 2.1333e+4 1.0295e+2 3.3296e+2
 #       -Range:  0-300
 
 Ferrite-Zn
-        ZnFe2O4 +8.0000 H+  =  + 1.0000 Zn++ + 2.0000 Fe+++ + 4.0000 H2O
-        log_k           11.7342
-	-delta_H	-226.609	kJ/mol	# Calculated enthalpy of reaction	Ferrite-Zn
+        ZnFe2O4 + 8 H+ = Zn+2 + 2 Fe+3 + 4 H2O
+        log_k 11.7342
+	-delta_H -226.609 kJ/mol # Calculated enthalpy of reaction Ferrite-Zn
 #	Enthalpy of formation:	-1169.29 kJ/mol
-        -analytic -2.9809e+002 -7.7263e-002 1.9067e+004 1.0866e+002 2.9761e+002
+        -analytic -2.9809e+2 -7.7263e-2 1.9067e+4 1.0866e+2 2.9761e+2
 #       -Range:  0-300
 
 Ferroselite
-        FeSe2 +0.5000 H2O  =  + 0.2500 O2 + 1.0000 Fe+++ + 1.0000 H+ + 2.0000 Se--
-        log_k           -80.7998
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Ferroselite
+        FeSe2 + 0.5 H2O = 0.25 O2 + Fe+3 + H+ + 2 Se-2
+        log_k -80.7998
+	-delta_H 0 # Not possible to calculate enthalpy of reaction Ferroselite
 #	Enthalpy of formation:	-25 kcal/mol
-        -analytic -7.2971e+001 -2.4992e-002 -1.6246e+004 2.1860e+001 -2.5348e+002
+        -analytic -7.2971e+1 -2.4992e-2 -1.6246e+4 2.186e+1 -2.5348e+2
 #       -Range:  0-300
 
 Ferrosilite
-        FeSiO3 +2.0000 H+  =  + 1.0000 Fe++ + 1.0000 H2O + 1.0000 SiO2
-        log_k           7.4471
-	-delta_H	-60.6011	kJ/mol	# Calculated enthalpy of reaction	Ferrosilite
+        FeSiO3 + 2 H+ = Fe+2 + H2O + SiO2
+        log_k 7.4471
+	-delta_H -60.6011 kJ/mol # Calculated enthalpy of reaction Ferrosilite
 #	Enthalpy of formation:	-285.658 kcal/mol
-        -analytic 9.0041e+000 3.7917e-003 5.1625e+003 -6.3009e+000 -3.9565e+005
+        -analytic 9.0041e+0 3.7917e-3 5.1625e+3 -6.3009e+0 -3.9565e+5
 #       -Range:  0-300
 
 Fluorapatite
-        Ca5(PO4)3F +3.0000 H+  =  + 1.0000 F- + 3.0000 HPO4-- + 5.0000 Ca++
-        log_k           -24.9940
-	-delta_H	-90.8915	kJ/mol	# Calculated enthalpy of reaction	Fluorapatite
+        Ca5(PO4)3F + 3 H+ = F- + 3 HPO4-2 + 5 Ca+2
+        log_k -24.994
+	-delta_H -90.8915 kJ/mol # Calculated enthalpy of reaction Fluorapatite
 #	Enthalpy of formation:	-6836.12 kJ/mol
-        -analytic -9.3648e+002 -3.2688e-001 2.4398e+004 3.7461e+002 3.8098e+002
+        -analytic -9.3648e+2 -3.2688e-1 2.4398e+4 3.7461e+2 3.8098e+2
 #       -Range:  0-300
 
 Fluorite
-        CaF2  =  + 1.0000 Ca++ + 2.0000 F-
-        log_k           -10.0370
-	-delta_H	12.1336	kJ/mol	# Calculated enthalpy of reaction	Fluorite
+        CaF2 = Ca+2 + 2 F-
+        log_k -10.037
+	-delta_H 12.1336 kJ/mol # Calculated enthalpy of reaction Fluorite
 #	Enthalpy of formation:	-293 kcal/mol
-        -analytic -2.5036e+002 -8.4183e-002 4.9525e+003 1.0054e+002 7.7353e+001
+        -analytic -2.5036e+2 -8.4183e-2 4.9525e+3 1.0054e+2 7.7353e+1
 #       -Range:  0-300
 
 Forsterite
-        Mg2SiO4 +4.0000 H+  =  + 1.0000 SiO2 + 2.0000 H2O + 2.0000 Mg++
-        log_k           27.8626
-	-delta_H	-205.614	kJ/mol	# Calculated enthalpy of reaction	Forsterite
+        Mg2SiO4 + 4 H+ = SiO2 + 2 H2O + 2 Mg+2
+        log_k 27.8626
+	-delta_H -205.614 kJ/mol # Calculated enthalpy of reaction Forsterite
 #	Enthalpy of formation:	-520 kcal/mol
-        -analytic -7.6195e+001 -1.4013e-002 1.4763e+004 2.5090e+001 -3.0379e+005
+        -analytic -7.6195e+1 -1.4013e-2 1.4763e+4 2.509e+1 -3.0379e+5
 #       -Range:  0-300
 
 Foshagite
-        Ca4Si3O9(OH)2:0.5H2O +8.0000 H+  =  + 3.0000 SiO2 + 4.0000 Ca++ + 5.5000 H2O
-        log_k           65.9210
-	-delta_H	-359.839	kJ/mol	# Calculated enthalpy of reaction	Foshagite
+        Ca4Si3O9(OH)2:0.5H2O + 8 H+ = 3 SiO2 + 4 Ca+2 + 5.5 H2O
+        log_k 65.921
+	-delta_H -359.839 kJ/mol # Calculated enthalpy of reaction Foshagite
 #	Enthalpy of formation:	-1438.27 kcal/mol
-        -analytic 2.9983e+001 5.5272e-003 2.3427e+004 -1.3879e+001 -8.9461e+005
+        -analytic 2.9983e+1 5.5272e-3 2.3427e+4 -1.3879e+1 -8.9461e+5
 #       -Range:  0-300
 
 Frankdicksonite
-        BaF2  =  + 1.0000 Ba++ + 2.0000 F-
-        log_k           -5.7600
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Frankdicksonite
+        BaF2 = Ba+2 + 2 F-
+        log_k -5.76
+	-delta_H 0 # Not possible to calculate enthalpy of reaction Frankdicksonite
 #	Enthalpy of formation:	0 kcal/mol
 
 Freboldite
-        CoSe  =  + 1.0000 Co++ + 1.0000 Se--
-        log_k           -24.3358
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Freboldite
+        CoSe = Co+2 + Se-2
+        log_k -24.3358
+	-delta_H 0 # Not possible to calculate enthalpy of reaction Freboldite
 #	Enthalpy of formation:	-15.295 kcal/mol
-        -analytic -1.3763e+001 -1.6924e-003 -3.6938e+003 9.3574e-001 -6.2723e+001
+        -analytic -1.3763e+1 -1.6924e-3 -3.6938e+3 9.3574e-1 -6.2723e+1
 #       -Range:  0-200
 
 Ga
-       Ga +3.0000 H+ +0.7500 O2  =  + 1.0000 Ga+++ + 1.5000 H2O
-        log_k           92.3567
-	-delta_H	-631.368	kJ/mol	# Calculated enthalpy of reaction	Ga
+       Ga + 3 H+ + 0.75 O2 = Ga+3 + 1.5 H2O
+        log_k 92.3567
+	-delta_H -631.368 kJ/mol # Calculated enthalpy of reaction Ga
 #	Enthalpy of formation:	0 kJ/mol
-        -analytic -1.3027e+002 -3.9539e-002 3.6027e+004 4.6280e+001 -8.5461e+004
+        -analytic -1.3027e+2 -3.9539e-2 3.6027e+4 4.628e+1 -8.5461e+4
 #       -Range:  0-300
 
 Galena
-        PbS +1.0000 H+  =  + 1.0000 HS- + 1.0000 Pb++
-        log_k           -14.8544
-	-delta_H	83.1361	kJ/mol	# Calculated enthalpy of reaction	Galena
+        PbS + H+ = HS- + Pb+2
+        log_k -14.8544
+	-delta_H 83.1361 kJ/mol # Calculated enthalpy of reaction Galena
 #	Enthalpy of formation:	-23.5 kcal/mol
-        -analytic -1.2124e+002 -4.3477e-002 -1.6463e+003 5.0454e+001 -2.5654e+001
+        -analytic -1.2124e+2 -4.3477e-2 -1.6463e+3 5.0454e+1 -2.5654e+1
 #       -Range:  0-300
 
 Gaylussite
-        CaNa2(CO3)2:5H2O +2.0000 H+  =  + 1.0000 Ca++ + 2.0000 HCO3- + 2.0000 Na+ + 5.0000 H2O
-        log_k           11.1641
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Gaylussite
+        CaNa2(CO3)2:5H2O + 2 H+ = Ca+2 + 2 HCO3- + 2 Na+ + 5 H2O
+        log_k 11.1641
+	-delta_H 0 # Not possible to calculate enthalpy of reaction Gaylussite
 #	Enthalpy of formation:	0 kcal/mol
 
 Gd
-       Gd +3.0000 H+ +0.7500 O2  =  + 1.0000 Gd+++ + 1.5000 H2O
-        log_k           180.7573
-	-delta_H	-1106.67	kJ/mol	# Calculated enthalpy of reaction	Gd
+       Gd + 3 H+ + 0.75 O2 = Gd+3 + 1.5 H2O
+        log_k 180.7573
+	-delta_H -1106.67 kJ/mol # Calculated enthalpy of reaction Gd
 #	Enthalpy of formation:	0 kJ/mol
-        -analytic -3.3949e+002 -6.5698e-002 7.4278e+004 1.2189e+002 -9.7055e+005
+        -analytic -3.3949e+2 -6.5698e-2 7.4278e+4 1.2189e+2 -9.7055e+5
 #       -Range:  0-300
 
 Gd(OH)3
-       Gd(OH)3 +3.0000 H+  =  + 1.0000 Gd+++ + 3.0000 H2O
-        log_k           15.5852
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Gd(OH)3
+       Gd(OH)3 + 3 H+ = Gd+3 + 3 H2O
+        log_k 15.5852
+	-delta_H 0 # Not possible to calculate enthalpy of reaction Gd(OH)3
 #	Enthalpy of formation:	0 kcal/mol
 
 Gd(OH)3(am)
-       Gd(OH)3 +3.0000 H+  =  + 1.0000 Gd+++ + 3.0000 H2O
-        log_k           17.9852
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Gd(OH)3(am)
+       Gd(OH)3 + 3 H+ = Gd+3 + 3 H2O
+        log_k 17.9852
+	-delta_H 0 # Not possible to calculate enthalpy of reaction Gd(OH)3(am)
 #	Enthalpy of formation:	0 kcal/mol
 
 Gd2(CO3)3
-       Gd2(CO3)3 +3.0000 H+  =  + 2.0000 Gd+++ + 3.0000 HCO3-
-        log_k           -3.7136
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Gd2(CO3)3
+       Gd2(CO3)3 + 3 H+ = 2 Gd+3 + 3 HCO3-
+        log_k -3.7136
+	-delta_H 0 # Not possible to calculate enthalpy of reaction Gd2(CO3)3
 #	Enthalpy of formation:	0 kcal/mol
 
 Gd2O3
-       Gd2O3 +6.0000 H+  =  + 2.0000 Gd+++ + 3.0000 H2O
-        log_k           53.8000
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Gd2O3
+       Gd2O3 + 6 H+ = 2 Gd+3 + 3 H2O
+        log_k 53.8
+	-delta_H 0 # Not possible to calculate enthalpy of reaction Gd2O3
 #	Enthalpy of formation:	0 kcal/mol
 
 GdF3:.5H2O
-       GdF3:.5H2O  =  + 0.5000 H2O + 1.0000 Gd+++ + 3.0000 F-
-        log_k           -16.9000
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	GdF3:.5H2O
+       GdF3:.5H2O = 0.5 H2O + Gd+3 + 3 F-
+        log_k -16.9
+	-delta_H 0 # Not possible to calculate enthalpy of reaction GdF3:.5H2O
 #	Enthalpy of formation:	0 kcal/mol
 
 GdPO4:10H2O
-       GdPO4:10H2O +1.0000 H+  =  + 1.0000 Gd+++ + 1.0000 HPO4-- + 10.0000 H2O
-        log_k           -11.9782
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	GdPO4:10H2O
+       GdPO4:10H2O + H+ = Gd+3 + HPO4-2 + 10 H2O
+        log_k -11.9782
+	-delta_H 0 # Not possible to calculate enthalpy of reaction GdPO4:10H2O
 #	Enthalpy of formation:	0 kcal/mol
 
 Gehlenite
-        Ca2Al2SiO7 +10.0000 H+  =  + 1.0000 SiO2 + 2.0000 Al+++ + 2.0000 Ca++ + 5.0000 H2O
-        log_k           56.2997
-	-delta_H	-489.934	kJ/mol	# Calculated enthalpy of reaction	Gehlenite
+        Ca2Al2SiO7 + 10 H+ = SiO2 + 2 Al+3 + 2 Ca+2 + 5 H2O
+        log_k 56.2997
+	-delta_H -489.934 kJ/mol # Calculated enthalpy of reaction Gehlenite
 #	Enthalpy of formation:	-951.225 kcal/mol
-        -analytic -2.1784e+002 -6.7200e-002 2.9779e+004 7.8488e+001 4.6473e+002
+        -analytic -2.1784e+2 -6.72e-2 2.9779e+4 7.8488e+1 4.6473e+2
 #       -Range:  0-300
 
 Gibbsite
-        Al(OH)3 +3.0000 H+  =  + 1.0000 Al+++ + 3.0000 H2O
-        log_k           7.7560
-	-delta_H	-102.788	kJ/mol	# Calculated enthalpy of reaction	Gibbsite
+        Al(OH)3 + 3 H+ = Al+3 + 3 H2O
+        log_k 7.756
+	-delta_H -102.788 kJ/mol # Calculated enthalpy of reaction Gibbsite
 #	Enthalpy of formation:	-309.065 kcal/mol
-        -analytic -1.1403e+002 -3.6453e-002 7.7236e+003 4.3134e+001 1.2055e+002
+        -analytic -1.1403e+2 -3.6453e-2 7.7236e+3 4.3134e+1 1.2055e+2
 #       -Range:  0-300
 
 Gismondine
-        Ca2Al4Si4O16:9H2O +16.0000 H+  =  + 2.0000 Ca++ + 4.0000 Al+++ + 4.0000 SiO2 + 17.0000 H2O
-        log_k           41.7170
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Gismondine
+        Ca2Al4Si4O16:9H2O + 16 H+ = 2 Ca+2 + 4 Al+3 + 4 SiO2 + 17 H2O
+        log_k 41.717
+	-delta_H 0 # Not possible to calculate enthalpy of reaction Gismondine
 #	Enthalpy of formation:	0 kcal/mol
 
 Glauberite
-        Na2Ca(SO4)2  =  + 1.0000 Ca++ + 2.0000 Na+ + 2.0000 SO4--
-        log_k           -5.4690
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Glauberite
+        Na2Ca(SO4)2 = Ca+2 + 2 Na+ + 2 SO4-2
+        log_k -5.469
+	-delta_H 0 # Not possible to calculate enthalpy of reaction Glauberite
 #	Enthalpy of formation:	0 kcal/mol
 
 Goethite
-        FeOOH +3.0000 H+  =  + 1.0000 Fe+++ + 2.0000 H2O
-        log_k           0.5345
-	-delta_H	-61.9291	kJ/mol	# Calculated enthalpy of reaction	Goethite
+        FeOOH + 3 H+ = Fe+3 + 2 H2O
+        log_k 0.5345
+	-delta_H -61.9291 kJ/mol # Calculated enthalpy of reaction Goethite
 #	Enthalpy of formation:	-559.328 kJ/mol
-        -analytic -6.0331e+001 -1.0847e-002 4.7759e+003 1.9429e+001 8.1122e+001
+        -analytic -6.0331e+1 -1.0847e-2 4.7759e+3 1.9429e+1 8.1122e+1
 #       -Range:  0-200
 
 Greenalite
-        Fe3Si2O5(OH)4 +6.0000 H+  =  + 2.0000 SiO2 + 3.0000 Fe++ + 5.0000 H2O
-        log_k           22.6701
-	-delta_H	-165.297	kJ/mol	# Calculated enthalpy of reaction	Greenalite
+        Fe3Si2O5(OH)4 + 6 H+ = 2 SiO2 + 3 Fe+2 + 5 H2O
+        log_k 22.6701
+	-delta_H -165.297 kJ/mol # Calculated enthalpy of reaction Greenalite
 #	Enthalpy of formation:	-787.778 kcal/mol
-        -analytic -1.4187e+001 -3.8377e-003 1.1710e+004 1.6442e+000 -4.8290e+005
+        -analytic -1.4187e+1 -3.8377e-3 1.171e+4 1.6442e+0 -4.829e+5
 #       -Range:  0-300
 
 Grossular
-        Ca3Al2(SiO4)3 +12.0000 H+  =  + 2.0000 Al+++ + 3.0000 Ca++ + 3.0000 SiO2 + 6.0000 H2O
-        log_k           51.9228
-	-delta_H	-432.006	kJ/mol	# Calculated enthalpy of reaction	Grossular
+        Ca3Al2(SiO4)3 + 12 H+ = 2 Al+3 + 3 Ca+2 + 3 SiO2 + 6 H2O
+        log_k 51.9228
+	-delta_H -432.006 kJ/mol # Calculated enthalpy of reaction Grossular
 #	Enthalpy of formation:	-1582.74 kcal/mol
-        -analytic 2.9389e+001 -2.2478e-002 2.0323e+004 -1.4624e+001 -2.5674e+005
+        -analytic 2.9389e+1 -2.2478e-2 2.0323e+4 -1.4624e+1 -2.5674e+5
 #       -Range:  0-300
 
 Gypsum
-        CaSO4:2H2O  =  + 1.0000 Ca++ + 1.0000 SO4-- + 2.0000 H2O
-        log_k           -4.4823
-	-delta_H	-1.66746	kJ/mol	# Calculated enthalpy of reaction	Gypsum
+        CaSO4:2H2O = Ca+2 + SO4-2 + 2 H2O
+        log_k -4.4823
+	-delta_H -1.66746 kJ/mol # Calculated enthalpy of reaction Gypsum
 #	Enthalpy of formation:	-2022.69 kJ/mol
-        -analytic -2.4417e+002 -8.3329e-002 5.5958e+003 9.9301e+001 8.7389e+001
+        -analytic -2.4417e+2 -8.3329e-2 5.5958e+3 9.9301e+1 8.7389e+1
 #       -Range:  0-300
 
 Gyrolite
-        Ca2Si3O7(OH)2:1.5H2O +4.0000 H+  =  + 2.0000 Ca++ + 3.0000 SiO2 + 4.5000 H2O
-        log_k           22.9099
-	-delta_H	-82.862	kJ/mol	# Calculated enthalpy of reaction	Gyrolite
+        Ca2Si3O7(OH)2:1.5H2O + 4 H+ = 2 Ca+2 + 3 SiO2 + 4.5 H2O
+        log_k 22.9099
+	-delta_H -82.862 kJ/mol # Calculated enthalpy of reaction Gyrolite
 #	Enthalpy of formation:	-1176.55 kcal/mol
-        -analytic -2.4416e+001 1.4646e-002 1.6181e+004 2.3723e+000 -1.5369e+006
+        -analytic -2.4416e+1 1.4646e-2 1.6181e+4 2.3723e+0 -1.5369e+6
 #       -Range:  0-300
 
 HTcO4
-       HTcO4  =  + 1.0000 H+ + 1.0000 TcO4-
-        log_k           5.9566
-	-delta_H	-12.324	kJ/mol	# Calculated enthalpy of reaction	HTcO4
+       HTcO4 = H+ + TcO4-
+        log_k 5.9566
+	-delta_H -12.324 kJ/mol # Calculated enthalpy of reaction HTcO4
 #	Enthalpy of formation:	-703.945 kJ/mol
-        -analytic 3.0005e+001 7.6416e-003 -5.3546e+001 -1.0568e+001 -9.1953e-001
+        -analytic 3.0005e+1 7.6416e-3 -5.3546e+1 -1.0568e+1 -9.1953e-1
 #       -Range:  0-200
 
 Haiweeite
-        Ca(UO2)2(Si2O5)3:5H2O +6.0000 H+  =  + 1.0000 Ca++ + 2.0000 UO2++ + 6.0000 SiO2 + 8.0000 H2O
-        log_k           -7.0413
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Haiweeite
+        Ca(UO2)2(Si2O5)3:5H2O + 6 H+ = Ca+2 + 2 UO2+2 + 6 SiO2 + 8 H2O
+        log_k -7.0413
+	-delta_H 0 # Not possible to calculate enthalpy of reaction Haiweeite
 #	Enthalpy of formation:	0 kcal/mol
 
 Halite
-        NaCl  =  + 1.0000 Cl- + 1.0000 Na+
-        log_k           1.5855
-	-delta_H	3.7405	kJ/mol	# Calculated enthalpy of reaction	Halite
+        NaCl = Cl- + Na+
+        log_k 1.5855
+	-delta_H 3.7405 kJ/mol # Calculated enthalpy of reaction Halite
 #	Enthalpy of formation:	-98.26 kcal/mol
-        -analytic -1.0163e+002 -3.4761e-002 2.2796e+003 4.2802e+001 3.5602e+001
+        -analytic -1.0163e+2 -3.4761e-2 2.2796e+3 4.2802e+1 3.5602e+1
 #       -Range:  0-300
 
 Hatrurite
-        Ca3SiO5 +6.0000 H+  =  + 1.0000 SiO2 + 3.0000 Ca++ + 3.0000 H2O
-        log_k           73.4056
-	-delta_H	-434.684	kJ/mol	# Calculated enthalpy of reaction	Hatrurite
+        Ca3SiO5 + 6 H+ = SiO2 + 3 Ca+2 + 3 H2O
+        log_k 73.4056
+	-delta_H -434.684 kJ/mol # Calculated enthalpy of reaction Hatrurite
 #	Enthalpy of formation:	-700.234 kcal/mol
-        -analytic -4.5448e+001 -1.9998e-002 2.3800e+004 1.8494e+001 -7.3385e+004
+        -analytic -4.5448e+1 -1.9998e-2 2.38e+4 1.8494e+1 -7.3385e+4
 #       -Range:  0-300
 
 Hausmannite
-        Mn3O4 +8.0000 H+  =  + 1.0000 Mn++ + 2.0000 Mn+++ + 4.0000 H2O
-        log_k           10.1598
-	-delta_H	-268.121	kJ/mol	# Calculated enthalpy of reaction	Hausmannite
+        Mn3O4 + 8 H+ = Mn+2 + 2 Mn+3 + 4 H2O
+        log_k 10.1598
+	-delta_H -268.121 kJ/mol # Calculated enthalpy of reaction Hausmannite
 #	Enthalpy of formation:	-1387.83 kJ/mol
-        -analytic -2.0600e+002 -2.2214e-002 2.0160e+004 6.2700e+001 3.1464e+002
+        -analytic -2.06e+2 -2.2214e-2 2.016e+4 6.27e+1 3.1464e+2
 #       -Range:  0-300
 
 Heazlewoodite
-        Ni3S2 +4.0000 H+ +0.5000 O2  =  + 1.0000 H2O + 2.0000 HS- + 3.0000 Ni++
-        log_k           28.2477
-	-delta_H	-270.897	kJ/mol	# Calculated enthalpy of reaction	Heazlewoodite
+        Ni3S2 + 4 H+ + 0.5 O2 = H2O + 2 HS- + 3 Ni+2
+        log_k 28.2477
+	-delta_H -270.897 kJ/mol # Calculated enthalpy of reaction Heazlewoodite
 #	Enthalpy of formation:	-203.012 kJ/mol
-        -analytic -3.5439e+002 -1.1740e-001 2.1811e+004 1.3919e+002 3.4044e+002
+        -analytic -3.5439e+2 -1.174e-1 2.1811e+4 1.3919e+2 3.4044e+2
 #       -Range:  0-300
 
 Hedenbergite
-        CaFe(SiO3)2 +4.0000 H+  =  + 1.0000 Ca++ + 1.0000 Fe++ + 2.0000 H2O + 2.0000 SiO2
-        log_k           19.6060
-	-delta_H	-124.507	kJ/mol	# Calculated enthalpy of reaction	Hedenbergite
+        CaFe(SiO3)2 + 4 H+ = Ca+2 + Fe+2 + 2 H2O + 2 SiO2
+        log_k 19.606
+	-delta_H -124.507 kJ/mol # Calculated enthalpy of reaction Hedenbergite
 #	Enthalpy of formation:	-678.276 kcal/mol
-        -analytic -1.9473e+001 1.5288e-003 1.2910e+004 2.1729e+000 -9.0058e+005
+        -analytic -1.9473e+1 1.5288e-3 1.291e+4 2.1729e+0 -9.0058e+5
 #       -Range:  0-300
 
 Hematite
-        Fe2O3 +6.0000 H+  =  + 2.0000 Fe+++ + 3.0000 H2O
-        log_k           0.1086
-	-delta_H	-129.415	kJ/mol	# Calculated enthalpy of reaction	Hematite
+        Fe2O3 + 6 H+ = 2 Fe+3 + 3 H2O
+        log_k 0.1086
+	-delta_H -129.415 kJ/mol # Calculated enthalpy of reaction Hematite
 #	Enthalpy of formation:	-197.72 kcal/mol
-        -analytic -2.2015e+002 -6.0290e-002 1.1812e+004 8.0253e+001 1.8438e+002
+        -analytic -2.2015e+2 -6.029e-2 1.1812e+4 8.0253e+1 1.8438e+2
 #       -Range:  0-300
 
 Hercynite
-        FeAl2O4 +8.0000 H+  =  + 1.0000 Fe++ + 2.0000 Al+++ + 4.0000 H2O
-        log_k           28.8484
-	-delta_H	-345.961	kJ/mol	# Calculated enthalpy of reaction	Hercynite
+        FeAl2O4 + 8 H+ = Fe+2 + 2 Al+3 + 4 H2O
+        log_k 28.8484
+	-delta_H -345.961 kJ/mol # Calculated enthalpy of reaction Hercynite
 #	Enthalpy of formation:	-1966.45 kJ/mol
-        -analytic -3.1848e+002 -7.9501e-002 2.5892e+004 1.1483e+002 4.0412e+002
+        -analytic -3.1848e+2 -7.9501e-2 2.5892e+4 1.1483e+2 4.0412e+2
 #       -Range:  0-300
 
 Herzenbergite
-        SnS +1.0000 H+  =  + 1.0000 HS- + 1.0000 Sn++
-        log_k           -15.5786
-	-delta_H	81.6466	kJ/mol	# Calculated enthalpy of reaction	Herzenbergite
+        SnS + H+ = HS- + Sn+2
+        log_k -15.5786
+	-delta_H 81.6466 kJ/mol # Calculated enthalpy of reaction Herzenbergite
 #	Enthalpy of formation:	-25.464 kcal/mol
-        -analytic -1.3576e+002 -4.6594e-002 -1.1572e+003 5.5740e+001 -1.8018e+001
+        -analytic -1.3576e+2 -4.6594e-2 -1.1572e+3 5.574e+1 -1.8018e+1
 #       -Range:  0-300
 
 Heulandite
 #        Ba.065Sr.175Ca.585K.132Na.383Al2.165Si6.835O18:6 +8.6600 H+  =  + 0.0650 Ba++ + 0.1320 K+ + 0.1750 Sr++ + 0.3830 Na+ + 0.5850 Ca++ + 2.1650 Al+++ + 6.8350 SiO2 + 10.3300 H2O
-        Ba.065Sr.175Ca.585K.132Na.383Al2.165Si6.835O18:6H2O +8.6600 H+  =  + 0.0650 Ba++ + 0.1320 K+ + 0.1750 Sr++ + 0.3830 Na+ + 0.5850 Ca++ + 2.1650 Al+++ + 6.8350 SiO2 + 10.3300 H2O 
-        log_k           3.3506
-	-delta_H	-97.2942	kJ/mol	# Calculated enthalpy of reaction	Heulandite
+        Ba.065Sr.175Ca.585K.132Na.383Al2.165Si6.835O18:6H2O + 8.66 H+ = 0.065 Ba+2 + 0.132 K+ + 0.175 Sr+2 + 0.383 Na+ + 0.585 Ca+2 + 2.165 Al+3 + 6.835 SiO2 + 10.33 H2O
+        log_k 3.3506
+	-delta_H -97.2942 kJ/mol # Calculated enthalpy of reaction Heulandite
 #	Enthalpy of formation:	-10594.5 kJ/mol
-        -analytic -1.8364e+001 2.7879e-002 2.8426e+004 -1.7427e+001 -3.4723e+006
+        -analytic -1.8364e+1 2.7879e-2 2.8426e+4 -1.7427e+1 -3.4723e+6
 #       -Range:  0-300
 
 Hexahydrite
-        MgSO4:6H2O  =  + 1.0000 Mg++ + 1.0000 SO4-- + 6.0000 H2O
-        log_k           -1.7268
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Hexahydrite
+        MgSO4:6H2O = Mg+2 + SO4-2 + 6 H2O
+        log_k -1.7268
+	-delta_H 0 # Not possible to calculate enthalpy of reaction Hexahydrite
 #	Enthalpy of formation:	0 kcal/mol
 
 Hf(s)
-       Hf +4.0000 H+ +1.0000 O2  =  + 1.0000 Hf++++ + 2.0000 H2O
-        log_k           189.9795
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Hf
+       Hf + 4 H+ + O2 = Hf+4 + 2 H2O
+        log_k 189.9795
+	-delta_H 0 # Not possible to calculate enthalpy of reaction Hf
 #	Enthalpy of formation:	-0.003 kJ/mol
 
 HfB2
-       HfB2 +2.7500 H+ +2.2500 H2O  =  + 0.7500 B(OH)3 + 1.0000 Hf++++ + 1.2500 BH4-
-        log_k           55.7691
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	HfB2
+       HfB2 + 2.75 H+ + 2.25 H2O = 0.75 B(OH)3 + Hf+4 + 1.25 BH4-
+        log_k 55.7691
+	-delta_H 0 # Not possible to calculate enthalpy of reaction HfB2
 #	Enthalpy of formation:	-78.6 kJ/mol
 
 HfBr2
-       HfBr2 +2.0000 H+ +0.5000 O2  =  + 1.0000 H2O + 1.0000 Hf++++ + 2.0000 Br-
-        log_k           114.9446
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	HfBr2
+       HfBr2 + 2 H+ + 0.5 O2 = H2O + Hf+4 + 2 Br-
+        log_k 114.9446
+	-delta_H 0 # Not possible to calculate enthalpy of reaction HfBr2
 #	Enthalpy of formation:	-98 kJ/mol
 
 HfBr4
-       HfBr4  =  + 1.0000 Hf++++ + 4.0000 Br-
-        log_k           48.2921
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	HfBr4
+       HfBr4 = Hf+4 + 4 Br-
+        log_k 48.2921
+	-delta_H 0 # Not possible to calculate enthalpy of reaction HfBr4
 #	Enthalpy of formation:	-183.1 kJ/mol
 
 HfC
-       HfC +3.0000 H+ +2.0000 O2  =  + 1.0000 H2O + 1.0000 HCO3- + 1.0000 Hf++++
-        log_k           215.0827
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	HfC
+       HfC + 3 H+ + 2 O2 = H2O + HCO3- + Hf+4
+        log_k 215.0827
+	-delta_H 0 # Not possible to calculate enthalpy of reaction HfC
 #	Enthalpy of formation:	-54 kJ/mol
 
 HfCl2
-       HfCl2 +2.0000 H+ +0.5000 O2  =  + 1.0000 H2O + 1.0000 Hf++++ + 2.0000 Cl-
-        log_k           109.1624
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	HfCl2
+       HfCl2 + 2 H+ + 0.5 O2 = H2O + Hf+4 + 2 Cl-
+        log_k 109.1624
+	-delta_H 0 # Not possible to calculate enthalpy of reaction HfCl2
 #	Enthalpy of formation:	-125 kJ/mol
 
 HfCl4
-       HfCl4  =  + 1.0000 Hf++++ + 4.0000 Cl-
-        log_k           38.0919
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	HfCl4
+       HfCl4 = Hf+4 + 4 Cl-
+        log_k 38.0919
+	-delta_H 0 # Not possible to calculate enthalpy of reaction HfCl4
 #	Enthalpy of formation:	-236.7 kJ/mol
 
 HfF2
-       HfF2 +2.0000 H+ +0.5000 O2  =  + 1.0000 H2O + 1.0000 Hf++++ + 2.0000 F-
-        log_k           81.7647
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	HfF2
+       HfF2 + 2 H+ + 0.5 O2 = H2O + Hf+4 + 2 F-
+        log_k 81.7647
+	-delta_H 0 # Not possible to calculate enthalpy of reaction HfF2
 #	Enthalpy of formation:	-235 kJ/mol
 
 HfF4
-       HfF4  =  + 1.0000 Hf++++ + 4.0000 F-
-        log_k           -19.2307
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	HfF4
+       HfF4 = Hf+4 + 4 F-
+        log_k -19.2307
+	-delta_H 0 # Not possible to calculate enthalpy of reaction HfF4
 #	Enthalpy of formation:	-461.4 kJ/mol
 
 HfI2
-       HfI2 +2.0000 H+ +0.5000 O2  =  + 1.0000 H2O + 1.0000 Hf++++ + 2.0000 I-
-        log_k           117.4971
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	HfI2
+       HfI2 + 2 H+ + 0.5 O2 = H2O + Hf+4 + 2 I-
+        log_k 117.4971
+	-delta_H 0 # Not possible to calculate enthalpy of reaction HfI2
 #	Enthalpy of formation:	-65 kJ/mol
 
 HfI4
-       HfI4  =  + 1.0000 Hf++++ + 4.0000 I-
-        log_k           54.1798
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	HfI4
+       HfI4 = Hf+4 + 4 I-
+        log_k 54.1798
+	-delta_H 0 # Not possible to calculate enthalpy of reaction HfI4
 #	Enthalpy of formation:	-118 kJ/mol
 
 HfN
-       HfN +4.0000 H+ +0.2500 O2  =  + 0.5000 H2O + 1.0000 Hf++++ + 1.0000 NH3
-        log_k           69.4646
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	HfN
+       HfN + 4 H+ + 0.25 O2 = 0.5 H2O + Hf+4 + NH3
+        log_k 69.4646
+	-delta_H 0 # Not possible to calculate enthalpy of reaction HfN
 #	Enthalpy of formation:	-89.3 kJ/mol
 
 HfO2
-       HfO2 +4.0000 H+  =  + 1.0000 Hf++++ + 2.0000 H2O
-        log_k           1.1829
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	HfO2
+       HfO2 + 4 H+ = Hf+4 + 2 H2O
+        log_k 1.1829
+	-delta_H 0 # Not possible to calculate enthalpy of reaction HfO2
 #	Enthalpy of formation:	-267.1 kJ/mol
 
 HfS2
-       HfS2 +2.0000 H+  =  + 1.0000 Hf++++ + 2.0000 HS-
-        log_k           -1.5845
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	HfS2
+       HfS2 + 2 H+ = Hf+4 + 2 HS-
+        log_k -1.5845
+	-delta_H 0 # Not possible to calculate enthalpy of reaction HfS2
 #	Enthalpy of formation:	-140 kJ/mol
 
 HfS3
-       HfS3 +1.0000 H+  =  + 1.0000 HS- + 1.0000 Hf++++ + 1.0000 S2--
-        log_k           -18.9936
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	HfS3
+       HfS3 + H+ = HS- + Hf+4 + S2-2
+        log_k -18.9936
+	-delta_H 0 # Not possible to calculate enthalpy of reaction HfS3
 #	Enthalpy of formation:	-149 kJ/mol
 
 Hg2SO4
-       Hg2SO4  =  + 1.0000 Hg2++ + 1.0000 SO4--
-        log_k           -6.1170
-	-delta_H	0.30448	kJ/mol	# Calculated enthalpy of reaction	Hg2SO4
+       Hg2SO4 = Hg2+2 + SO4-2
+        log_k -6.117
+	-delta_H 0.30448 kJ/mol # Calculated enthalpy of reaction Hg2SO4
 #	Enthalpy of formation:	-743.09 kJ/mol
-        -analytic -3.2342e+001 -1.9881e-002 1.6292e+003 1.0781e+001 2.7677e+001
+        -analytic -3.2342e+1 -1.9881e-2 1.6292e+3 1.0781e+1 2.7677e+1
 #       -Range:  0-200
 
 Hg2SeO3
-       Hg2SeO3  =  + 1.0000 Hg2++ + 1.0000 SeO3--
-        log_k           -14.2132
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Hg2SeO3
+       Hg2SeO3 = Hg2+2 + SeO3-2
+        log_k -14.2132
+	-delta_H 0 # Not possible to calculate enthalpy of reaction Hg2SeO3
 #	Enthalpy of formation:	0 kcal/mol
 
 HgSeO3
-       HgSeO3  =  + 1.0000 Hg++ + 1.0000 SeO3--
-        log_k           -13.8957
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	HgSeO3
+       HgSeO3 = Hg+2 + SeO3-2
+        log_k -13.8957
+	-delta_H 0 # Not possible to calculate enthalpy of reaction HgSeO3
 #	Enthalpy of formation:	0 kcal/mol
 
 Hillebrandite
-        Ca2SiO3(OH)2:0.17H2O +4.0000 H+  =  + 1.0000 SiO2 + 2.0000 Ca++ + 3.1700 H2O
-        log_k           36.8190
-	-delta_H	-203.074	kJ/mol	# Calculated enthalpy of reaction	Hillebrandite
+        Ca2SiO3(OH)2:0.17H2O + 4 H+ = SiO2 + 2 Ca+2 + 3.17 H2O
+        log_k 36.819
+	-delta_H -203.074 kJ/mol # Calculated enthalpy of reaction Hillebrandite
 #	Enthalpy of formation:	-637.404 kcal/mol
-        -analytic -1.9360e+001 -7.5176e-003 1.1947e+004 8.0558e+000 -1.4504e+005
+        -analytic -1.936e+1 -7.5176e-3 1.1947e+4 8.0558e+0 -1.4504e+5
 #       -Range:  0-300
 
 Hinsdalite
-        Al3PPbSO8(OH)6 +7.0000 H+  =  + 1.0000 HPO4-- + 1.0000 Pb++ + 1.0000 SO4-- + 3.0000 Al+++ + 6.0000 H2O
-        log_k           9.8218
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Hinsdalite
+        Al3PPbSO8(OH)6 + 7 H+ = HPO4-2 + Pb+2 + SO4-2 + 3 Al+3 + 6 H2O
+        log_k 9.8218
+	-delta_H 0 # Not possible to calculate enthalpy of reaction Hinsdalite
 #	Enthalpy of formation:	0 kcal/mol
 
 Ho
-       Ho +3.0000 H+ +0.7500 O2  =  + 1.0000 Ho+++ + 1.5000 H2O
-        log_k           182.8097
-	-delta_H	-1126.75	kJ/mol	# Calculated enthalpy of reaction	Ho
+       Ho + 3 H+ + 0.75 O2 = Ho+3 + 1.5 H2O
+        log_k 182.8097
+	-delta_H -1126.75 kJ/mol # Calculated enthalpy of reaction Ho
 #	Enthalpy of formation:	0 kJ/mol
-        -analytic -6.5903e+001 -2.8190e-002 5.9370e+004 2.3421e+001 9.2643e+002
+        -analytic -6.5903e+1 -2.819e-2 5.937e+4 2.3421e+1 9.2643e+2
 #       -Range:  0-300
 
 Ho(OH)3
-       Ho(OH)3 +3.0000 H+  =  + 1.0000 Ho+++ + 3.0000 H2O
-        log_k           15.3852
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Ho(OH)3
+       Ho(OH)3 + 3 H+ = Ho+3 + 3 H2O
+        log_k 15.3852
+	-delta_H 0 # Not possible to calculate enthalpy of reaction Ho(OH)3
 #	Enthalpy of formation:	0 kcal/mol
 
 Ho(OH)3(am)
-       Ho(OH)3 +3.0000 H+  =  + 1.0000 Ho+++ + 3.0000 H2O
-        log_k           17.7852
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Ho(OH)3(am)
+       Ho(OH)3 + 3 H+ = Ho+3 + 3 H2O
+        log_k 17.7852
+	-delta_H 0 # Not possible to calculate enthalpy of reaction Ho(OH)3(am)
 #	Enthalpy of formation:	0 kcal/mol
 
 Ho2(CO3)3
-       Ho2(CO3)3 +3.0000 H+  =  + 2.0000 Ho+++ + 3.0000 HCO3-
-        log_k           -2.8136
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Ho2(CO3)3
+       Ho2(CO3)3 + 3 H+ = 2 Ho+3 + 3 HCO3-
+        log_k -2.8136
+	-delta_H 0 # Not possible to calculate enthalpy of reaction Ho2(CO3)3
 #	Enthalpy of formation:	0 kcal/mol
 
 Ho2O3
-       Ho2O3 +6.0000 H+  =  + 2.0000 Ho+++ + 3.0000 H2O
-        log_k           47.3000
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Ho2O3
+       Ho2O3 + 6 H+ = 2 Ho+3 + 3 H2O
+        log_k 47.3
+	-delta_H 0 # Not possible to calculate enthalpy of reaction Ho2O3
 #	Enthalpy of formation:	0 kcal/mol
 
 HoF3:.5H2O
-       HoF3:.5H2O  =  + 0.5000 H2O + 1.0000 Ho+++ + 3.0000 F-
-        log_k           -16.4000
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	HoF3:.5H2O
+       HoF3:.5H2O = 0.5 H2O + Ho+3 + 3 F-
+        log_k -16.4
+	-delta_H 0 # Not possible to calculate enthalpy of reaction HoF3:.5H2O
 #	Enthalpy of formation:	0 kcal/mol
 
 HoPO4:10H2O
-       HoPO4:10H2O +1.0000 H+  =  + 1.0000 HPO4-- + 1.0000 Ho+++ + 10.0000 H2O
-        log_k           -11.8782
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	HoPO4:10H2O
+       HoPO4:10H2O + H+ = HPO4-2 + Ho+3 + 10 H2O
+        log_k -11.8782
+	-delta_H 0 # Not possible to calculate enthalpy of reaction HoPO4:10H2O
 #	Enthalpy of formation:	0 kcal/mol
 
 Hopeite
-        Zn3(PO4)2:4H2O +2.0000 H+  =  + 2.0000 HPO4-- + 3.0000 Zn++ + 4.0000 H2O
-        log_k           -10.6563
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Hopeite
+        Zn3(PO4)2:4H2O + 2 H+ = 2 HPO4-2 + 3 Zn+2 + 4 H2O
+        log_k -10.6563
+	-delta_H 0 # Not possible to calculate enthalpy of reaction Hopeite
 #	Enthalpy of formation:	0 kcal/mol
 
 Huntite
-        CaMg3(CO3)4 +4.0000 H+  =  + 1.0000 Ca++ + 3.0000 Mg++ + 4.0000 HCO3-
-        log_k           10.3010
-	-delta_H	-171.096	kJ/mol	# Calculated enthalpy of reaction	Huntite
+        CaMg3(CO3)4 + 4 H+ = Ca+2 + 3 Mg+2 + 4 HCO3-
+        log_k 10.301
+	-delta_H -171.096 kJ/mol # Calculated enthalpy of reaction Huntite
 #	Enthalpy of formation:	-1082.6 kcal/mol
-        -analytic -6.5000e+002 -1.9671e-001 2.4815e+004 2.5688e+002 3.8740e+002
+        -analytic -6.5e+2 -1.9671e-1 2.4815e+4 2.5688e+2 3.874e+2
 #       -Range:  0-300
 
 Hydroboracite
-        MgCaB6O11:6H2O +4.0000 H+ +1.0000 H2O  =  + 1.0000 Ca++ + 1.0000 Mg++ + 6.0000 B(OH)3
-        log_k           20.3631
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Hydroboracite
+        MgCaB6O11:6H2O + 4 H+ + H2O = Ca+2 + Mg+2 + 6 B(OH)3
+        log_k 20.3631
+	-delta_H 0 # Not possible to calculate enthalpy of reaction Hydroboracite
 #	Enthalpy of formation:	0 kcal/mol
 
 Hydrocerussite
-        Pb3(CO3)2(OH)2 +4.0000 H+  =  + 2.0000 H2O + 2.0000 HCO3- + 3.0000 Pb++
-        log_k           1.8477
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Hydrocerussite
+        Pb3(CO3)2(OH)2 + 4 H+ = 2 H2O + 2 HCO3- + 3 Pb+2
+        log_k 1.8477
+	-delta_H 0 # Not possible to calculate enthalpy of reaction Hydrocerussite
 #	Enthalpy of formation:	0 kcal/mol
 
 Hydromagnesite
-        Mg5(CO3)4(OH)2:4H2O +6.0000 H+  =  + 4.0000 HCO3- + 5.0000 Mg++ + 6.0000 H2O
-        log_k           30.8539
-	-delta_H	-289.696	kJ/mol	# Calculated enthalpy of reaction	Hydromagnesite
+        Mg5(CO3)4(OH)2:4H2O + 6 H+ = 4 HCO3- + 5 Mg+2 + 6 H2O
+        log_k 30.8539
+	-delta_H -289.696 kJ/mol # Calculated enthalpy of reaction Hydromagnesite
 #	Enthalpy of formation:	-1557.09 kcal/mol
-        -analytic -7.9288e+002 -2.1448e-001 3.6749e+004 3.0888e+002 5.7367e+002
+        -analytic -7.9288e+2 -2.1448e-1 3.6749e+4 3.0888e+2 5.7367e+2
 #       -Range:  0-300
 
 Hydrophilite
-        CaCl2  =  + 1.0000 Ca++ + 2.0000 Cl-
-        log_k           11.7916
-	-delta_H	-81.4545	kJ/mol	# Calculated enthalpy of reaction	Hydrophilite
+        CaCl2 = Ca+2 + 2 Cl-
+        log_k 11.7916
+	-delta_H -81.4545 kJ/mol # Calculated enthalpy of reaction Hydrophilite
 #	Enthalpy of formation:	-795.788 kJ/mol
-        -analytic -2.2278e+002 -8.1414e-002 9.0298e+003 9.2349e+001 1.4097e+002
+        -analytic -2.2278e+2 -8.1414e-2 9.0298e+3 9.2349e+1 1.4097e+2
 #       -Range:  0-300
 
 Hydroxylapatite
-        Ca5(OH)(PO4)3 +4.0000 H+  =  + 1.0000 H2O + 3.0000 HPO4-- + 5.0000 Ca++
-        log_k           -3.0746
-	-delta_H	-191.982	kJ/mol	# Calculated enthalpy of reaction	Hydroxylapatite
+        Ca5(OH)(PO4)3 + 4 H+ = H2O + 3 HPO4-2 + 5 Ca+2
+        log_k -3.0746
+	-delta_H -191.982 kJ/mol # Calculated enthalpy of reaction Hydroxylapatite
 #	Enthalpy of formation:	-6685.52 kJ/mol
-        -analytic -8.5221e+002 -2.9430e-001 2.8125e+004 3.4044e+002 4.3911e+002
+        -analytic -8.5221e+2 -2.943e-1 2.8125e+4 3.4044e+2 4.3911e+2
 #       -Range:  0-300
 
 Hydrozincite
-        Zn5(OH)6(CO3)2 +8.0000 H+  =  + 2.0000 HCO3- + 5.0000 Zn++ + 6.0000 H2O
-        log_k           30.3076
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Hydrozincite
+        Zn5(OH)6(CO3)2 + 8 H+ = 2 HCO3- + 5 Zn+2 + 6 H2O
+        log_k 30.3076
+	-delta_H 0 # Not possible to calculate enthalpy of reaction Hydrozincite
 #	Enthalpy of formation:	0 kcal/mol
 
 I2
-       I2 +1.0000 H2O  =  + 0.5000 O2 + 2.0000 H+ + 2.0000 I-
-        log_k           -24.8084
-	-delta_H	165.967	kJ/mol	# Calculated enthalpy of reaction	I2
+       I2 + H2O = 0.5 O2 + 2 H+ + 2 I-
+        log_k -24.8084
+	-delta_H 165.967 kJ/mol # Calculated enthalpy of reaction I2
 #	Enthalpy of formation:	0 kJ/mol
-        -analytic -1.7135e+002 -6.2810e-002 -4.7225e+003 7.3181e+001 -7.3640e+001
+        -analytic -1.7135e+2 -6.281e-2 -4.7225e+3 7.3181e+1 -7.364e+1
 #       -Range:  0-300
 
 Ice
-        H2O  =  + 1.0000 H2O
-        log_k           0.1387
-	-delta_H	6.74879	kJ/mol	# Calculated enthalpy of reaction	Ice
+        H2O = H2O
+        log_k 0.1387
+	-delta_H 6.74879 kJ/mol # Calculated enthalpy of reaction Ice
 #	Enthalpy of formation:	-69.93 kcal/mol
-        -analytic -2.3260e+001 4.7948e-004 7.7351e+002 8.3499e+000 1.3143e+001
+        -analytic -2.326e+1 4.7948e-4 7.7351e+2 8.3499e+0 1.3143e+1
 #       -Range:  0-200
 
 Illite
-        K0.6Mg0.25Al1.8Al0.5Si3.5O10(OH)2 +8.0000 H+  =  + 0.2500 Mg++ + 0.6000 K+ + 2.3000 Al+++ + 3.5000 SiO2 + 5.0000 H2O
-        log_k           9.0260
-	-delta_H	-171.764	kJ/mol	# Calculated enthalpy of reaction	Illite
+        K0.6Mg0.25Al1.8Al0.5Si3.5O10(OH)2 + 8 H+ = 0.25 Mg+2 + 0.6 K+ + 2.3 Al+3 + 3.5 SiO2 + 5 H2O
+        log_k 9.026
+	-delta_H -171.764 kJ/mol # Calculated enthalpy of reaction Illite
 #	Enthalpy of formation:	-1394.71 kcal/mol
-        -analytic 2.6069e+001 -1.2553e-003 1.3670e+004 -2.0232e+001 -1.1204e+006
+        -analytic 2.6069e+1 -1.2553e-3 1.367e+4 -2.0232e+1 -1.1204e+6
 #       -Range:  0-300
 
 Ilmenite
-        FeTiO3 +2.0000 H+ +1.0000 H2O  =  + 1.0000 Fe++ + 1.0000 Ti(OH)4
-        log_k           0.9046
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Ilmenite
+        FeTiO3 + 2 H+ + H2O = Fe+2 + Ti(OH)4
+        log_k 0.9046
+	-delta_H 0 # Not possible to calculate enthalpy of reaction Ilmenite
 #	Enthalpy of formation:	-1236.65 kJ/mol
 
 In
-       In +3.0000 H+ +0.7500 O2  =  + 1.0000 In+++ + 1.5000 H2O
-        log_k           81.6548
-	-delta_H	-524.257	kJ/mol	# Calculated enthalpy of reaction	In
+       In + 3 H+ + 0.75 O2 = In+3 + 1.5 H2O
+        log_k 81.6548
+	-delta_H -524.257 kJ/mol # Calculated enthalpy of reaction In
 #	Enthalpy of formation:	0 kJ/mol
-        -analytic -1.1773e+002 -3.7657e-002 3.1802e+004 4.2438e+001 -9.6348e+004
+        -analytic -1.1773e+2 -3.7657e-2 3.1802e+4 4.2438e+1 -9.6348e+4
 #       -Range:  0-300
 
 Jadeite
-        NaAl(SiO3)2 +4.0000 H+  =  + 1.0000 Al+++ + 1.0000 Na+ + 2.0000 H2O + 2.0000 SiO2
-        log_k           8.3888
-	-delta_H	-84.4415	kJ/mol	# Calculated enthalpy of reaction	Jadeite
+        NaAl(SiO3)2 + 4 H+ = Al+3 + Na+ + 2 H2O + 2 SiO2
+        log_k 8.3888
+	-delta_H -84.4415 kJ/mol # Calculated enthalpy of reaction Jadeite
 #	Enthalpy of formation:	-722.116 kcal/mol
-        -analytic 1.5934e+000 5.0757e-003 9.5602e+003 -7.0164e+000 -8.4454e+005
+        -analytic 1.5934e+0 5.0757e-3 9.5602e+3 -7.0164e+0 -8.4454e+5
 #       -Range:  0-300
 
 Jarosite
-        KFe3(SO4)2(OH)6 +6.0000 H+  =  + 1.0000 K+ + 2.0000 SO4-- + 3.0000 Fe+++ + 6.0000 H2O
-        log_k           -9.3706
-	-delta_H	-191.343	kJ/mol	# Calculated enthalpy of reaction	Jarosite
+        KFe3(SO4)2(OH)6 + 6 H+ = K+ + 2 SO4-2 + 3 Fe+3 + 6 H2O
+        log_k -9.3706
+	-delta_H -191.343 kJ/mol # Calculated enthalpy of reaction Jarosite
 #	Enthalpy of formation:	-894.79 kcal/mol
-        -analytic -1.0813e+002 -5.0381e-002 9.6893e+003 3.2832e+001 1.6457e+002
+        -analytic -1.0813e+2 -5.0381e-2 9.6893e+3 3.2832e+1 1.6457e+2
 #       -Range:  0-200
 
 Jarosite-Na
-        NaFe3(SO4)2(OH)6 +6.0000 H+  =  + 1.0000 Na+ + 2.0000 SO4-- + 3.0000 Fe+++ + 6.0000 H2O
-        log_k           -5.4482
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Jarosite-Na
+        NaFe3(SO4)2(OH)6 + 6 H+ = Na+ + 2 SO4-2 + 3 Fe+3 + 6 H2O
+        log_k -5.4482
+	-delta_H 0 # Not possible to calculate enthalpy of reaction Jarosite-Na
 #	Enthalpy of formation:	0 kcal/mol
 
 K
-       K +1.0000 H+ +0.2500 O2  =  + 0.5000 H2O + 1.0000 K+
-        log_k           70.9861
-	-delta_H	-392.055	kJ/mol	# Calculated enthalpy of reaction	K
+       K + H+ + 0.25 O2 = 0.5 H2O + K+
+        log_k 70.9861
+	-delta_H -392.055 kJ/mol # Calculated enthalpy of reaction K
 #	Enthalpy of formation:	0 kJ/mol
-        -analytic -3.1102e+001 -1.0003e-002 2.1338e+004 1.3534e+001 3.3296e+002
+        -analytic -3.1102e+1 -1.0003e-2 2.1338e+4 1.3534e+1 3.3296e+2
 #       -Range:  0-300
 
 K-Feldspar
-        KAlSi3O8 +4.0000 H+  =  + 1.0000 Al+++ + 1.0000 K+ + 2.0000 H2O + 3.0000 SiO2
-        log_k           -0.2753
-	-delta_H	-23.9408	kJ/mol	# Calculated enthalpy of reaction	K-Feldspar
+        KAlSi3O8 + 4 H+ = Al+3 + K+ + 2 H2O + 3 SiO2
+        log_k -0.2753
+	-delta_H -23.9408 kJ/mol # Calculated enthalpy of reaction K-Feldspar
 #	Enthalpy of formation:	-949.188 kcal/mol
-        -analytic -1.0684e+000 1.3111e-002 1.1671e+004 -9.9129e+000 -1.5855e+006
+        -analytic -1.0684e+0 1.3111e-2 1.1671e+4 -9.9129e+0 -1.5855e+6
 #       -Range:  0-300
 
 K2CO3:1.5H2O
-       K2CO3:1.5H2O +1.0000 H+  =  + 1.0000 HCO3- + 1.5000 H2O + 2.0000 K+
-        log_k           13.3785
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	K2CO3:1.5H2O
+       K2CO3:1.5H2O + H+ = HCO3- + 1.5 H2O + 2 K+
+        log_k 13.3785
+	-delta_H 0 # Not possible to calculate enthalpy of reaction K2CO3:1.5H2O
 #	Enthalpy of formation:	0 kcal/mol
 
 K2O
-       K2O +2.0000 H+  =  + 1.0000 H2O + 2.0000 K+
-        log_k           84.0405
-	-delta_H	-427.006	kJ/mol	# Calculated enthalpy of reaction	K2O
+       K2O + 2 H+ = H2O + 2 K+
+        log_k 84.0405
+	-delta_H -427.006 kJ/mol # Calculated enthalpy of reaction K2O
 #	Enthalpy of formation:	-86.8 kcal/mol
-        -analytic -1.8283e+001 -5.2255e-003 2.3184e+004 1.0553e+001 3.6177e+002
+        -analytic -1.8283e+1 -5.2255e-3 2.3184e+4 1.0553e+1 3.6177e+2
 #       -Range:  0-300
 
 K2Se
-       K2Se  =  + 1.0000 Se-- + 2.0000 K+
-        log_k           11.2925
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	K2Se
+       K2Se = Se-2 + 2 K+
+        log_k 11.2925
+	-delta_H 0 # Not possible to calculate enthalpy of reaction K2Se
 #	Enthalpy of formation:	-92 kcal/mol
-        -analytic 1.8182e+001 7.8828e-003 2.6345e+003 -7.3075e+000 4.4732e+001
+        -analytic 1.8182e+1 7.8828e-3 2.6345e+3 -7.3075e+0 4.4732e+1
 #       -Range:  0-200
 
 K2UO4
-       K2UO4 +4.0000 H+  =  + 1.0000 UO2++ + 2.0000 H2O + 2.0000 K+
-        log_k           33.8714
-	-delta_H	-174.316	kJ/mol	# Calculated enthalpy of reaction	K2UO4
+       K2UO4 + 4 H+ = UO2+2 + 2 H2O + 2 K+
+        log_k 33.8714
+	-delta_H -174.316 kJ/mol # Calculated enthalpy of reaction K2UO4
 #	Enthalpy of formation:	-1920.7 kJ/mol
-        -analytic -7.0905e+001 -2.5680e-003 1.2244e+004 2.6056e+001 2.0794e+002
+        -analytic -7.0905e+1 -2.568e-3 1.2244e+4 2.6056e+1 2.0794e+2
 #       -Range:  0-200
 
 K3H(SO4)2
-       K3H(SO4)2  =  + 1.0000 H+ + 2.0000 SO4-- + 3.0000 K+
-        log_k           -3.6233
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	K3H(SO4)2
+       K3H(SO4)2 = H+ + 2 SO4-2 + 3 K+
+        log_k -3.6233
+	-delta_H 0 # Not possible to calculate enthalpy of reaction K3H(SO4)2
 #	Enthalpy of formation:	0 kcal/mol
 
 K8H4(CO3)6:3H2O
-       K8H4(CO3)6:3H2O +2.0000 H+  =  + 3.0000 H2O + 6.0000 HCO3- + 8.0000 K+
-        log_k           27.7099
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	K8H4(CO3)6:3H2O
+       K8H4(CO3)6:3H2O + 2 H+ = 3 H2O + 6 HCO3- + 8 K+
+        log_k 27.7099
+	-delta_H 0 # Not possible to calculate enthalpy of reaction K8H4(CO3)6:3H2O
 #	Enthalpy of formation:	0 kcal/mol
 
 KAl(SO4)2
-       KAl(SO4)2  =  + 1.0000 Al+++ + 1.0000 K+ + 2.0000 SO4--
-        log_k           3.3647
-	-delta_H	-139.485	kJ/mol	# Calculated enthalpy of reaction	KAl(SO4)2
+       KAl(SO4)2 = Al+3 + K+ + 2 SO4-2
+        log_k 3.3647
+	-delta_H -139.485 kJ/mol # Calculated enthalpy of reaction KAl(SO4)2
 #	Enthalpy of formation:	-2470.29 kJ/mol
-        -analytic -4.2785e+002 -1.6303e-001 1.5311e+004 1.7312e+002 2.3904e+002
+        -analytic -4.2785e+2 -1.6303e-1 1.5311e+4 1.7312e+2 2.3904e+2
 #       -Range:  0-300
 
 KBr
-       KBr  =  + 1.0000 Br- + 1.0000 K+
-        log_k           1.0691
-	-delta_H	20.125	kJ/mol	# Calculated enthalpy of reaction	KBr
+       KBr = Br- + K+
+        log_k 1.0691
+	-delta_H 20.125 kJ/mol # Calculated enthalpy of reaction KBr
 #	Enthalpy of formation:	-393.798 kJ/mol
-        -analytic -7.3164e+001 -3.1240e-002 4.8140e+002 3.3104e+001 7.5336e+000
+        -analytic -7.3164e+1 -3.124e-2 4.814e+2 3.3104e+1 7.5336e+0
 #       -Range:  0-300
 
 KMgCl3
-       KMgCl3  =  + 1.0000 K+ + 1.0000 Mg++ + 3.0000 Cl-
-        log_k           21.2618
-	-delta_H	-132.768	kJ/mol	# Calculated enthalpy of reaction	KMgCl3
+       KMgCl3 = K+ + Mg+2 + 3 Cl-
+        log_k 21.2618
+	-delta_H -132.768 kJ/mol # Calculated enthalpy of reaction KMgCl3
 #	Enthalpy of formation:	-1086.6 kJ/mol
-        -analytic -8.4641e+000 -3.2688e-002 5.1496e+003 8.9652e+000 8.7450e+001
+        -analytic -8.4641e+0 -3.2688e-2 5.1496e+3 8.9652e+0 8.745e+1
 #       -Range:  0-200
 
 KMgCl3:2H2O
-       KMgCl3:2H2O  =  + 1.0000 K+ + 1.0000 Mg++ + 2.0000 H2O + 3.0000 Cl-
-        log_k           13.9755
-	-delta_H	-76.8449	kJ/mol	# Calculated enthalpy of reaction	KMgCl3:2H2O
+       KMgCl3:2H2O = K+ + Mg+2 + 2 H2O + 3 Cl-
+        log_k 13.9755
+	-delta_H -76.8449 kJ/mol # Calculated enthalpy of reaction KMgCl3:2H2O
 #	Enthalpy of formation:	-1714.2 kJ/mol
-        -analytic -5.9982e+001 -3.3015e-002 4.6174e+003 2.7602e+001 7.8431e+001
+        -analytic -5.9982e+1 -3.3015e-2 4.6174e+3 2.7602e+1 7.8431e+1
 #       -Range:  0-200
 
 KNaCO3:6H2O
-       KNaCO3:6H2O +1.0000 H+  =  + 1.0000 HCO3- + 1.0000 K+ + 1.0000 Na+ + 6.0000 H2O
-        log_k           10.2593
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	KNaCO3:6H2O
+       KNaCO3:6H2O + H+ = HCO3- + K+ + Na+ + 6 H2O
+        log_k 10.2593
+	-delta_H 0 # Not possible to calculate enthalpy of reaction KNaCO3:6H2O
 #	Enthalpy of formation:	0 kcal/mol
 
 KTcO4
-       KTcO4  =  + 1.0000 K+ + 1.0000 TcO4-
-        log_k           -2.2667
-	-delta_H	53.2363	kJ/mol	# Calculated enthalpy of reaction	KTcO4
+       KTcO4 = K+ + TcO4-
+        log_k -2.2667
+	-delta_H 53.2363 kJ/mol # Calculated enthalpy of reaction KTcO4
 #	Enthalpy of formation:	-1021.67 kJ/mol
-        -analytic 1.8058e+001 -8.4795e-004 -2.3985e+003 -4.1788e+000 -1.5029e+005
+        -analytic 1.8058e+1 -8.4795e-4 -2.3985e+3 -4.1788e+0 -1.5029e+5
 #       -Range:  0-300
 
 KUO2AsO4
-       KUO2AsO4 +2.0000 H+  =  + 1.0000 H2AsO4- + 1.0000 K+ + 1.0000 UO2++
-        log_k           -4.1741
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	KUO2AsO4
+       KUO2AsO4 + 2 H+ = H2AsO4- + K+ + UO2+2
+        log_k -4.1741
+	-delta_H 0 # Not possible to calculate enthalpy of reaction KUO2AsO4
 #	Enthalpy of formation:	0 kcal/mol
 
 Kainite
-        KMgClSO4:3H2O  =  + 1.0000 Cl- + 1.0000 K+ + 1.0000 Mg++ + 1.0000 SO4-- + 3.0000 H2O
-        log_k           -0.3114
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Kainite
+        KMgClSO4:3H2O = Cl- + K+ + Mg+2 + SO4-2 + 3 H2O
+        log_k -0.3114
+	-delta_H 0 # Not possible to calculate enthalpy of reaction Kainite
 #	Enthalpy of formation:	0 kcal/mol
 
 Kalicinite
-        KHCO3  =  + 1.0000 HCO3- + 1.0000 K+
-        log_k           0.2837
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Kalicinite
+        KHCO3 = HCO3- + K+
+        log_k 0.2837
+	-delta_H 0 # Not possible to calculate enthalpy of reaction Kalicinite
 #	Enthalpy of formation:	0 kcal/mol
 
 Kalsilite
-        KAlSiO4 +4.0000 H+  =  + 1.0000 Al+++ + 1.0000 K+ + 1.0000 SiO2 + 2.0000 H2O
-        log_k           10.8987
-	-delta_H	-108.583	kJ/mol	# Calculated enthalpy of reaction	Kalsilite
+        KAlSiO4 + 4 H+ = Al+3 + K+ + SiO2 + 2 H2O
+        log_k 10.8987
+	-delta_H -108.583 kJ/mol # Calculated enthalpy of reaction Kalsilite
 #	Enthalpy of formation:	-509.408 kcal/mol
-        -analytic -6.7595e+000 -7.4301e-003 6.5380e+003 1.8999e-001 -2.2880e+005
+        -analytic -6.7595e+0 -7.4301e-3 6.538e+3 1.8999e-1 -2.288e+5
 #       -Range:  0-300
 
 Kaolinite
-        Al2Si2O5(OH)4 +6.0000 H+  =  + 2.0000 Al+++ + 2.0000 SiO2 + 5.0000 H2O
-        log_k           6.8101
-	-delta_H	-151.779	kJ/mol	# Calculated enthalpy of reaction	Kaolinite
+        Al2Si2O5(OH)4 + 6 H+ = 2 Al+3 + 2 SiO2 + 5 H2O
+        log_k 6.8101
+	-delta_H -151.779 kJ/mol # Calculated enthalpy of reaction Kaolinite
 #	Enthalpy of formation:	-982.221 kcal/mol
-        -analytic 1.6835e+001 -7.8939e-003 7.7636e+003 -1.2190e+001 -3.2354e+005
+        -analytic 1.6835e+1 -7.8939e-3 7.7636e+3 -1.219e+1 -3.2354e+5
 #       -Range:  0-300
 
 Karelianite
-        V2O3 +6.0000 H+  =  + 2.0000 V+++ + 3.0000 H2O
-        log_k           9.9424
-	-delta_H	-160.615	kJ/mol	# Calculated enthalpy of reaction	Karelianite
+        V2O3 + 6 H+ = 2 V+3 + 3 H2O
+        log_k 9.9424
+	-delta_H -160.615 kJ/mol # Calculated enthalpy of reaction Karelianite
 #	Enthalpy of formation:	-1218.98 kJ/mol
-        -analytic -2.7961e+001 -7.1499e-003 6.7749e+003 5.8146e+000 2.6039e+005
+        -analytic -2.7961e+1 -7.1499e-3 6.7749e+3 5.8146e+0 2.6039e+5
 #       -Range:  0-300
 
 Kasolite
-        Pb(UO2)SiO4:H2O +4.0000 H+  =  + 1.0000 Pb++ + 1.0000 SiO2 + 1.0000 UO2++ + 3.0000 H2O
-        log_k           7.2524
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Kasolite
+        Pb(UO2)SiO4:H2O + 4 H+ = Pb+2 + SiO2 + UO2+2 + 3 H2O
+        log_k 7.2524
+	-delta_H 0 # Not possible to calculate enthalpy of reaction Kasolite
 #	Enthalpy of formation:	0 kcal/mol
 
 Katoite
-        Ca3Al2H12O12 +12.0000 H+  =  + 2.0000 Al+++ + 3.0000 Ca++ + 12.0000 H2O
-        log_k           78.9437
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Katoite
+        Ca3Al2H12O12 + 12 H+ = 2 Al+3 + 3 Ca+2 + 12 H2O
+        log_k 78.9437
+	-delta_H 0 # Not possible to calculate enthalpy of reaction Katoite
 #	Enthalpy of formation:	0 kcal/mol
 
 Kieserite
-        MgSO4:H2O  =  + 1.0000 H2O + 1.0000 Mg++ + 1.0000 SO4--
-        log_k           -0.2670
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Kieserite
+        MgSO4:H2O = H2O + Mg+2 + SO4-2
+        log_k -0.267
+	-delta_H 0 # Not possible to calculate enthalpy of reaction Kieserite
 #	Enthalpy of formation:	0 kcal/mol
 
 Klockmannite
-        CuSe  =  + 1.0000 Cu++ + 1.0000 Se--
-        log_k           -41.6172
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Klockmannite
+        CuSe = Cu+2 + Se-2
+        log_k -41.6172
+	-delta_H 0 # Not possible to calculate enthalpy of reaction Klockmannite
 #	Enthalpy of formation:	-10 kcal/mol
-        -analytic -2.3021e+001 -2.1458e-003 -8.5938e+003 4.3900e+000 -1.4593e+002
+        -analytic -2.3021e+1 -2.1458e-3 -8.5938e+3 4.39e+0 -1.4593e+2
 #       -Range:  0-200
 
 Krutaite
-        CuSe2 +1.0000 H2O  =  + 0.5000 O2 + 1.0000 Cu++ + 2.0000 H+ + 2.0000 Se--
-        log_k           -107.6901
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Krutaite
+        CuSe2 + H2O = 0.5 O2 + Cu+2 + 2 H+ + 2 Se-2
+        log_k -107.6901
+	-delta_H 0 # Not possible to calculate enthalpy of reaction Krutaite
 #	Enthalpy of formation:	-11.5 kcal/mol
-        -analytic -3.7735e+001 -8.7548e-004 -2.6352e+004 7.5528e+000 -4.4749e+002
+        -analytic -3.7735e+1 -8.7548e-4 -2.6352e+4 7.5528e+0 -4.4749e+2
 #       -Range:  0-200
 
 Kyanite
-        Al2SiO5 +6.0000 H+  =  + 1.0000 SiO2 + 2.0000 Al+++ + 3.0000 H2O
-        log_k           15.6740
-	-delta_H	-230.919	kJ/mol	# Calculated enthalpy of reaction	Kyanite
+        Al2SiO5 + 6 H+ = SiO2 + 2 Al+3 + 3 H2O
+        log_k 15.674
+	-delta_H -230.919 kJ/mol # Calculated enthalpy of reaction Kyanite
 #	Enthalpy of formation:	-616.897 kcal/mol
-        -analytic -7.3335e+001 -3.2853e-002 1.2166e+004 2.3412e+001 1.8986e+002
+        -analytic -7.3335e+1 -3.2853e-2 1.2166e+4 2.3412e+1 1.8986e+2
 #       -Range:  0-300
 
 La
-       La +3.0000 H+ +0.7500 O2  =  + 1.0000 La+++ + 1.5000 H2O
-        log_k           184.7155
-	-delta_H	-1129.26	kJ/mol	# Calculated enthalpy of reaction	La
+       La + 3 H+ + 0.75 O2 = La+3 + 1.5 H2O
+        log_k 184.7155
+	-delta_H -1129.26 kJ/mol # Calculated enthalpy of reaction La
 #	Enthalpy of formation:	0 kJ/mol
-        -analytic -5.9508e+001 -2.7578e-002 5.9327e+004 2.1589e+001 9.2577e+002
+        -analytic -5.9508e+1 -2.7578e-2 5.9327e+4 2.1589e+1 9.2577e+2
 #       -Range:  0-300
 
 La(OH)3
-       La(OH)3 +3.0000 H+  =  + 1.0000 La+++ + 3.0000 H2O
-        log_k           20.2852
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	La(OH)3
+       La(OH)3 + 3 H+ = La+3 + 3 H2O
+        log_k 20.2852
+	-delta_H 0 # Not possible to calculate enthalpy of reaction La(OH)3
 #	Enthalpy of formation:	0 kcal/mol
 
 La(OH)3(am)
-       La(OH)3 +3.0000 H+  =  + 1.0000 La+++ + 3.0000 H2O
-        log_k           23.4852
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	La(OH)3(am)
+       La(OH)3 + 3 H+ = La+3 + 3 H2O
+        log_k 23.4852
+	-delta_H 0 # Not possible to calculate enthalpy of reaction La(OH)3(am)
 #	Enthalpy of formation:	0 kcal/mol
 
 La2(CO3)3:8H2O
-       La2(CO3)3:8H2O +3.0000 H+  =  + 2.0000 La+++ + 3.0000 HCO3- + 8.0000 H2O
-        log_k           -4.3136
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	La2(CO3)3:8H2O
+       La2(CO3)3:8H2O + 3 H+ = 2 La+3 + 3 HCO3- + 8 H2O
+        log_k -4.3136
+	-delta_H 0 # Not possible to calculate enthalpy of reaction La2(CO3)3:8H2O
 #	Enthalpy of formation:	0 kcal/mol
 
 La2O3
-       La2O3 +6.0000 H+  =  + 2.0000 La+++ + 3.0000 H2O
-        log_k           66.2000
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	La2O3
+       La2O3 + 6 H+ = 2 La+3 + 3 H2O
+        log_k 66.2
+	-delta_H 0 # Not possible to calculate enthalpy of reaction La2O3
 #	Enthalpy of formation:	0 kcal/mol
 
 LaCl3
-       LaCl3  =  + 1.0000 La+++ + 3.0000 Cl-
-        log_k           14.4000
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	LaCl3
+       LaCl3 = La+3 + 3 Cl-
+        log_k 14.4
+	-delta_H 0 # Not possible to calculate enthalpy of reaction LaCl3
 #	Enthalpy of formation:	0 kcal/mol
 
 LaCl3:7H2O
-       LaCl3:7H2O  =  + 1.0000 La+++ + 3.0000 Cl- + 7.0000 H2O
-        log_k           4.7000
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	LaCl3:7H2O
+       LaCl3:7H2O = La+3 + 3 Cl- + 7 H2O
+        log_k 4.7
+	-delta_H 0 # Not possible to calculate enthalpy of reaction LaCl3:7H2O
 #	Enthalpy of formation:	0 kcal/mol
 
 LaF3:.5H2O
-       LaF3:.5H2O  =  + 0.5000 H2O + 1.0000 La+++ + 3.0000 F-
-        log_k           -18.7000
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	LaF3:.5H2O
+       LaF3:.5H2O = 0.5 H2O + La+3 + 3 F-
+        log_k -18.7
+	-delta_H 0 # Not possible to calculate enthalpy of reaction LaF3:.5H2O
 #	Enthalpy of formation:	0 kcal/mol
 
 LaPO4:10H2O
-       LaPO4:10H2O +1.0000 H+  =  + 1.0000 HPO4-- + 1.0000 La+++ + 10.0000 H2O
-        log_k           -12.3782
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	LaPO4:10H2O
+       LaPO4:10H2O + H+ = HPO4-2 + La+3 + 10 H2O
+        log_k -12.3782
+	-delta_H 0 # Not possible to calculate enthalpy of reaction LaPO4:10H2O
 #	Enthalpy of formation:	0 kcal/mol
 
 Lammerite
-        Cu3(AsO4)2 +4.0000 H+  =  + 2.0000 H2AsO4- + 3.0000 Cu++
-        log_k           1.5542
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Lammerite
+        Cu3(AsO4)2 + 4 H+ = 2 H2AsO4- + 3 Cu+2
+        log_k 1.5542
+	-delta_H 0 # Not possible to calculate enthalpy of reaction Lammerite
 #	Enthalpy of formation:	0 kcal/mol
 Lanarkite
-        Pb2(SO4)O +2.0000 H+  =  + 1.0000 H2O + 1.0000 SO4-- + 2.0000 Pb++
-        log_k           -0.4692
-	-delta_H	-22.014	kJ/mol	# Calculated enthalpy of reaction	Lanarkite
+        Pb2(SO4)O + 2 H+ = H2O + SO4-2 + 2 Pb+2
+        log_k -0.4692
+	-delta_H -22.014 kJ/mol # Calculated enthalpy of reaction Lanarkite
 #	Enthalpy of formation:	-1171.59 kJ/mol
-        -analytic 5.1071e+000 -1.6655e-002 0.0000e+000 0.0000e+000 -5.5660e+004
+        -analytic 5.1071e+0 -1.6655e-2 0e+0 0e+0 -5.566e+4
 #       -Range:  0-200
 
 Lansfordite
-        MgCO3:5H2O +1.0000 H+  =  + 1.0000 HCO3- + 1.0000 Mg++ + 5.0000 H2O
-        log_k           4.8409
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Lansfordite
+        MgCO3:5H2O + H+ = HCO3- + Mg+2 + 5 H2O
+        log_k 4.8409
+	-delta_H 0 # Not possible to calculate enthalpy of reaction Lansfordite
 #	Enthalpy of formation:	0 kcal/mol
 
 Larnite
-        Ca2SiO4 +4.0000 H+  =  + 1.0000 SiO2 + 2.0000 Ca++ + 2.0000 H2O
-        log_k           38.4665
-	-delta_H	-227.061	kJ/mol	# Calculated enthalpy of reaction	Larnite
+        Ca2SiO4 + 4 H+ = SiO2 + 2 Ca+2 + 2 H2O
+        log_k 38.4665
+	-delta_H -227.061 kJ/mol # Calculated enthalpy of reaction Larnite
 #	Enthalpy of formation:	-551.74 kcal/mol
-        -analytic 2.6900e+001 -2.1833e-003 1.0900e+004 -9.5257e+000 -7.2537e+004
+        -analytic 2.69e+1 -2.1833e-3 1.09e+4 -9.5257e+0 -7.2537e+4
 #       -Range:  0-300
 
 Laumontite
-        CaAl2Si4O12:4H2O +8.0000 H+  =  + 1.0000 Ca++ + 2.0000 Al+++ + 4.0000 SiO2 + 8.0000 H2O
-        log_k           13.6667
-	-delta_H	-184.657	kJ/mol	# Calculated enthalpy of reaction	Laumontite
+        CaAl2Si4O12:4H2O + 8 H+ = Ca+2 + 2 Al+3 + 4 SiO2 + 8 H2O
+        log_k 13.6667
+	-delta_H -184.657 kJ/mol # Calculated enthalpy of reaction Laumontite
 #	Enthalpy of formation:	-1728.66 kcal/mol
-        -analytic 1.1904e+000 8.1763e-003 1.9005e+004 -1.4561e+001 -1.5851e+006
+        -analytic 1.1904e+0 8.1763e-3 1.9005e+4 -1.4561e+1 -1.5851e+6
 #       -Range:  0-300
 
 Laurite
-        RuS2  =  + 1.0000 Ru++ + 1.0000 S2--
-        log_k           -73.2649
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Laurite
+        RuS2 = Ru+2 + S2-2
+        log_k -73.2649
+	-delta_H 0 # Not possible to calculate enthalpy of reaction Laurite
 #	Enthalpy of formation:	-199.586 kJ/mol
 
 Lawrencite
-        FeCl2  =  + 1.0000 Fe++ + 2.0000 Cl-
-        log_k           9.0945
-	-delta_H	-84.7665	kJ/mol	# Calculated enthalpy of reaction	Lawrencite
+        FeCl2 = Fe+2 + 2 Cl-
+        log_k 9.0945
+	-delta_H -84.7665 kJ/mol # Calculated enthalpy of reaction Lawrencite
 #	Enthalpy of formation:	-341.65 kJ/mol
-        -analytic -2.2798e+002 -8.1819e-002 9.2620e+003 9.3097e+001 1.4459e+002
+        -analytic -2.2798e+2 -8.1819e-2 9.262e+3 9.3097e+1 1.4459e+2
 #       -Range:  0-300
 
 Lawsonite
-        CaAl2Si2O7(OH)2:H2O +8.0000 H+  =  + 1.0000 Ca++ + 2.0000 Al+++ + 2.0000 SiO2 + 6.0000 H2O
-        log_k           22.2132
-	-delta_H	-244.806	kJ/mol	# Calculated enthalpy of reaction	Lawsonite
+        CaAl2Si2O7(OH)2:H2O + 8 H+ = Ca+2 + 2 Al+3 + 2 SiO2 + 6 H2O
+        log_k 22.2132
+	-delta_H -244.806 kJ/mol # Calculated enthalpy of reaction Lawsonite
 #	Enthalpy of formation:	-1158.1 kcal/mol
-        -analytic 1.3995e+001 -1.7668e-002 1.0119e+004 -8.3100e+000 1.5789e+002
+        -analytic 1.3995e+1 -1.7668e-2 1.0119e+4 -8.31e+0 1.5789e+2
 #       -Range:  0-300
 
 Leonite
-        K2Mg(SO4)2:4H2O  =  + 1.0000 Mg++ + 2.0000 K+ + 2.0000 SO4-- + 4.0000 H2O
-        log_k           -4.1123
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Leonite
+        K2Mg(SO4)2:4H2O = Mg+2 + 2 K+ + 2 SO4-2 + 4 H2O
+        log_k -4.1123
+	-delta_H 0 # Not possible to calculate enthalpy of reaction Leonite
 #	Enthalpy of formation:	0 kcal/mol
 
 Li
-       Li +1.0000 H+ +0.2500 O2  =  + 0.5000 H2O + 1.0000 Li+
-        log_k           72.7622
-	-delta_H	-418.339	kJ/mol	# Calculated enthalpy of reaction	Li
+       Li + H+ + 0.25 O2 = 0.5 H2O + Li+
+        log_k 72.7622
+	-delta_H -418.339 kJ/mol # Calculated enthalpy of reaction Li
 #	Enthalpy of formation:	0 kJ/mol
-        -analytic -1.0227e+002 -1.8118e-002 2.6262e+004 3.8056e+001 -1.6166e+005
+        -analytic -1.0227e+2 -1.8118e-2 2.6262e+4 3.8056e+1 -1.6166e+5
 #       -Range:  0-300
 
 Li2Se
-       Li2Se +1.5000 O2  =  + 1.0000 SeO3-- + 2.0000 Li+
-        log_k           102.8341
-	-delta_H	-646.236	kJ/mol	# Calculated enthalpy of reaction	Li2Se
+       Li2Se + 1.5 O2 = SeO3-2 + 2 Li+
+        log_k 102.8341
+	-delta_H -646.236 kJ/mol # Calculated enthalpy of reaction Li2Se
 #	Enthalpy of formation:	-96 kcal/mol
-        -analytic 1.1933e+002 -6.9663e-003 2.7509e+004 -4.3124e+001 4.6710e+002
+        -analytic 1.1933e+2 -6.9663e-3 2.7509e+4 -4.3124e+1 4.671e+2
 #       -Range:  0-200
 
 Li2UO4
-       Li2UO4 +4.0000 H+  =  + 1.0000 UO2++ + 2.0000 H2O + 2.0000 Li+
-        log_k           27.8421
-	-delta_H	-179.384	kJ/mol	# Calculated enthalpy of reaction	Li2UO4
+       Li2UO4 + 4 H+ = UO2+2 + 2 H2O + 2 Li+
+        log_k 27.8421
+	-delta_H -179.384 kJ/mol # Calculated enthalpy of reaction Li2UO4
 #	Enthalpy of formation:	-1968.2 kJ/mol
-        -analytic -1.4470e+002 -1.2024e-002 1.4899e+004 5.0984e+001 2.5306e+002
+        -analytic -1.447e+2 -1.2024e-2 1.4899e+4 5.0984e+1 2.5306e+2
 #       -Range:  0-200
 
 LiUO2AsO4
-       LiUO2AsO4 +2.0000 H+  =  + 1.0000 H2AsO4- + 1.0000 Li+ + 1.0000 UO2++
-        log_k           -0.7862
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	LiUO2AsO4
+       LiUO2AsO4 + 2 H+ = H2AsO4- + Li+ + UO2+2
+        log_k -0.7862
+	-delta_H 0 # Not possible to calculate enthalpy of reaction LiUO2AsO4
 #	Enthalpy of formation:	0 kcal/mol
 
 Lime
-        CaO +2.0000 H+  =  + 1.0000 Ca++ + 1.0000 H2O
-        log_k           32.5761
-	-delta_H	-193.832	kJ/mol	# Calculated enthalpy of reaction	Lime
+        CaO + 2 H+ = Ca+2 + H2O
+        log_k 32.5761
+	-delta_H -193.832 kJ/mol # Calculated enthalpy of reaction Lime
 #	Enthalpy of formation:	-151.79 kcal/mol
-        -analytic -7.2686e+001 -1.7654e-002 1.2199e+004 2.8128e+001 1.9037e+002
+        -analytic -7.2686e+1 -1.7654e-2 1.2199e+4 2.8128e+1 1.9037e+2
 #       -Range:  0-300
 
 Linnaeite
-        Co3S4 +4.0000 H+  =  + 1.0000 Co++ + 2.0000 Co+++ + 4.0000 HS-
-        log_k           -106.9017
-	-delta_H	420.534	kJ/mol	# Calculated enthalpy of reaction	Linnaeite
+        Co3S4 + 4 H+ = Co+2 + 2 Co+3 + 4 HS-
+        log_k -106.9017
+	-delta_H 420.534 kJ/mol # Calculated enthalpy of reaction Linnaeite
 #	Enthalpy of formation:	-85.81 kcal/mol
-        -analytic -6.0034e+002 -2.0179e-001 -9.2145e+003 2.3618e+002 -1.4361e+002
+        -analytic -6.0034e+2 -2.0179e-1 -9.2145e+3 2.3618e+2 -1.4361e+2
 #       -Range:  0-300
 
 Litharge
-        PbO +2.0000 H+  =  + 1.0000 H2O + 1.0000 Pb++
-        log_k           12.6388
-	-delta_H	-65.9118	kJ/mol	# Calculated enthalpy of reaction	Litharge
+        PbO + 2 H+ = H2O + Pb+2
+        log_k 12.6388
+	-delta_H -65.9118 kJ/mol # Calculated enthalpy of reaction Litharge
 #	Enthalpy of formation:	-219.006 kJ/mol
-        -analytic -1.8683e+001 -2.0211e-003 4.1876e+003 7.2239e+000 7.1118e+001
+        -analytic -1.8683e+1 -2.0211e-3 4.1876e+3 7.2239e+0 7.1118e+1
 #       -Range:  0-200
 
 Lopezite
-        K2Cr2O7 +1.0000 H2O  =  + 2.0000 CrO4-- + 2.0000 H+ + 2.0000 K+
-        log_k           -17.4366
-	-delta_H	81.9227	kJ/mol	# Calculated enthalpy of reaction	Lopezite
+        K2Cr2O7 + H2O = 2 CrO4-2 + 2 H+ + 2 K+
+        log_k -17.4366
+	-delta_H 81.9227 kJ/mol # Calculated enthalpy of reaction Lopezite
 #	Enthalpy of formation:	-493.003 kcal/mol
-        -analytic 7.8359e+001 -2.2908e-002 -9.3812e+003 -2.3245e+001 -1.5933e+002
+        -analytic 7.8359e+1 -2.2908e-2 -9.3812e+3 -2.3245e+1 -1.5933e+2
 #       -Range:  0-200
 
 Lu
-       Lu +3.0000 H+ +0.7500 O2  =  + 1.0000 Lu+++ + 1.5000 H2O
-        log_k           181.3437
-	-delta_H	-1122.15	kJ/mol	# Calculated enthalpy of reaction	Lu
+       Lu + 3 H+ + 0.75 O2 = Lu+3 + 1.5 H2O
+        log_k 181.3437
+	-delta_H -1122.15 kJ/mol # Calculated enthalpy of reaction Lu
 #	Enthalpy of formation:	0 kJ/mol
-        -analytic -6.8950e+001 -2.8643e-002 5.9209e+004 2.4332e+001 9.2392e+002
+        -analytic -6.895e+1 -2.8643e-2 5.9209e+4 2.4332e+1 9.2392e+2
 #       -Range:  0-300
 
 Lu(OH)3
-       Lu(OH)3 +3.0000 H+  =  + 1.0000 Lu+++ + 3.0000 H2O
-        log_k           14.4852
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Lu(OH)3
+       Lu(OH)3 + 3 H+ = Lu+3 + 3 H2O
+        log_k 14.4852
+	-delta_H 0 # Not possible to calculate enthalpy of reaction Lu(OH)3
 #	Enthalpy of formation:	0 kcal/mol
 
 Lu(OH)3(am)
-       Lu(OH)3 +3.0000 H+  =  + 1.0000 Lu+++ + 3.0000 H2O
-        log_k           18.9852
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Lu(OH)3(am)
+       Lu(OH)3 + 3 H+ = Lu+3 + 3 H2O
+        log_k 18.9852
+	-delta_H 0 # Not possible to calculate enthalpy of reaction Lu(OH)3(am)
 #	Enthalpy of formation:	0 kcal/mol
 
 Lu2(CO3)3
-       Lu2(CO3)3 +3.0000 H+  =  + 2.0000 Lu+++ + 3.0000 HCO3-
-        log_k           -2.0136
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Lu2(CO3)3
+       Lu2(CO3)3 + 3 H+ = 2 Lu+3 + 3 HCO3-
+        log_k -2.0136
+	-delta_H 0 # Not possible to calculate enthalpy of reaction Lu2(CO3)3
 #	Enthalpy of formation:	0 kcal/mol
 
 Lu2O3
-       Lu2O3 +6.0000 H+  =  + 2.0000 Lu+++ + 3.0000 H2O
-        log_k           45.0000
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Lu2O3
+       Lu2O3 + 6 H+ = 2 Lu+3 + 3 H2O
+        log_k 45
+	-delta_H 0 # Not possible to calculate enthalpy of reaction Lu2O3
 #	Enthalpy of formation:	0 kcal/mol
 
 LuF3:.5H2O
-       LuF3:.5H2O  =  + 0.5000 H2O + 1.0000 Lu+++ + 3.0000 F-
-        log_k           -15.9000
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	LuF3:.5H2O
+       LuF3:.5H2O = 0.5 H2O + Lu+3 + 3 F-
+        log_k -15.9
+	-delta_H 0 # Not possible to calculate enthalpy of reaction LuF3:.5H2O
 #	Enthalpy of formation:	0 kcal/mol
 
 LuPO4:10H2O
-       LuPO4:10H2O +1.0000 H+  =  + 1.0000 HPO4-- + 1.0000 Lu+++ + 10.0000 H2O
-        log_k           -11.6782
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	LuPO4:10H2O
+       LuPO4:10H2O + H+ = HPO4-2 + Lu+3 + 10 H2O
+        log_k -11.6782
+	-delta_H 0 # Not possible to calculate enthalpy of reaction LuPO4:10H2O
 #	Enthalpy of formation:	0 kcal/mol
 
 Magnesiochromite
-        MgCr2O4 +8.0000 H+  =  + 1.0000 Mg++ + 2.0000 Cr+++ + 4.0000 H2O
-        log_k           21.6927
-	-delta_H	-302.689	kJ/mol	# Calculated enthalpy of reaction	Magnesiochromite
+        MgCr2O4 + 8 H+ = Mg+2 + 2 Cr+3 + 4 H2O
+        log_k 21.6927
+	-delta_H -302.689 kJ/mol # Calculated enthalpy of reaction Magnesiochromite
 #	Enthalpy of formation:	-1783.6 kJ/mol
-        -analytic -1.7376e+002 -8.7429e-003 2.1600e+004 5.0762e+001 3.6685e+002
+        -analytic -1.7376e+2 -8.7429e-3 2.16e+4 5.0762e+1 3.6685e+2
 #       -Range:  0-200
 
 Magnesite
-        MgCO3 +1.0000 H+  =  + 1.0000 HCO3- + 1.0000 Mg++
-        log_k           2.2936
-	-delta_H	-44.4968	kJ/mol	# Calculated enthalpy of reaction	Magnesite
+        MgCO3 + H+ = HCO3- + Mg+2
+        log_k 2.2936
+	-delta_H -44.4968 kJ/mol # Calculated enthalpy of reaction Magnesite
 #	Enthalpy of formation:	-265.63 kcal/mol
-        -analytic -1.6665e+002 -4.9469e-002 6.4344e+003 6.5506e+001 1.0045e+002
+        -analytic -1.6665e+2 -4.9469e-2 6.4344e+3 6.5506e+1 1.0045e+2
 #       -Range:  0-300
 
 Magnetite
-        Fe3O4 +8.0000 H+  =  + 1.0000 Fe++ + 2.0000 Fe+++ + 4.0000 H2O
-        log_k           10.4724
-	-delta_H	-216.597	kJ/mol	# Calculated enthalpy of reaction	Magnetite
+        Fe3O4 + 8 H+ = Fe+2 + 2 Fe+3 + 4 H2O
+        log_k 10.4724
+	-delta_H -216.597 kJ/mol # Calculated enthalpy of reaction Magnetite
 #	Enthalpy of formation:	-267.25 kcal/mol
-        -analytic -3.0510e+002 -7.9919e-002 1.8709e+004 1.1178e+002 2.9203e+002
+        -analytic -3.051e+2 -7.9919e-2 1.8709e+4 1.1178e+2 2.9203e+2
 #       -Range:  0-300
 
 Malachite
-        Cu2CO3(OH)2 +3.0000 H+  =  + 1.0000 HCO3- + 2.0000 Cu++ + 2.0000 H2O
-        log_k           5.9399
-	-delta_H	-76.2827	kJ/mol	# Calculated enthalpy of reaction	Malachite
+        Cu2CO3(OH)2 + 3 H+ = HCO3- + 2 Cu+2 + 2 H2O
+        log_k 5.9399
+	-delta_H -76.2827 kJ/mol # Calculated enthalpy of reaction Malachite
 #	Enthalpy of formation:	-251.9 kcal/mol
-        -analytic -2.7189e+002 -6.9454e-002 1.1451e+004 1.0511e+002 1.7877e+002
+        -analytic -2.7189e+2 -6.9454e-2 1.1451e+4 1.0511e+2 1.7877e+2
 #       -Range:  0-300
 
 Manganite
-        MnO(OH) +3.0000 H+  =  + 1.0000 Mn+++ + 2.0000 H2O
-        log_k           -0.1646
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Manganite
+        MnO(OH) + 3 H+ = Mn+3 + 2 H2O
+        log_k -0.1646
+	-delta_H 0 # Not possible to calculate enthalpy of reaction Manganite
 #	Enthalpy of formation:	0 kcal/mol
 
 Manganosite
-        MnO +2.0000 H+  =  + 1.0000 H2O + 1.0000 Mn++
-        log_k           17.9240
-	-delta_H	-121.215	kJ/mol	# Calculated enthalpy of reaction	Manganosite
+        MnO + 2 H+ = H2O + Mn+2
+        log_k 17.924
+	-delta_H -121.215 kJ/mol # Calculated enthalpy of reaction Manganosite
 #	Enthalpy of formation:	-92.07 kcal/mol
-        -analytic -8.4114e+001 -1.8490e-002 8.7792e+003 3.1561e+001 1.3702e+002
+        -analytic -8.4114e+1 -1.849e-2 8.7792e+3 3.1561e+1 1.3702e+2
 #       -Range:  0-300
 
 Margarite
-        CaAl4Si2O10(OH)2 +14.0000 H+  =  + 1.0000 Ca++ + 2.0000 SiO2 + 4.0000 Al+++ + 8.0000 H2O
-        log_k           41.0658
-	-delta_H	-522.192	kJ/mol	# Calculated enthalpy of reaction	Margarite
+        CaAl4Si2O10(OH)2 + 14 H+ = Ca+2 + 2 SiO2 + 4 Al+3 + 8 H2O
+        log_k 41.0658
+	-delta_H -522.192 kJ/mol # Calculated enthalpy of reaction Margarite
 #	Enthalpy of formation:	-1485.8 kcal/mol
-        -analytic -2.3138e+002 -8.2788e-002 3.0154e+004 7.9148e+001 4.7060e+002
+        -analytic -2.3138e+2 -8.2788e-2 3.0154e+4 7.9148e+1 4.706e+2
 #       -Range:  0-300
 
 Massicot
-        PbO +2.0000 H+  =  + 1.0000 H2O + 1.0000 Pb++
-        log_k           12.8210
-	-delta_H	-67.6078	kJ/mol	# Calculated enthalpy of reaction	Massicot
+        PbO + 2 H+ = H2O + Pb+2
+        log_k 12.821
+	-delta_H -67.6078 kJ/mol # Calculated enthalpy of reaction Massicot
 #	Enthalpy of formation:	-217.31 kJ/mol
-        -analytic -1.8738e+001 -2.0125e-003 4.2739e+003 7.2018e+000 7.2584e+001
+        -analytic -1.8738e+1 -2.0125e-3 4.2739e+3 7.2018e+0 7.2584e+1
 #       -Range:  0-200
 
 Matlockite
-        PbFCl  =  + 1.0000 Cl- + 1.0000 F- + 1.0000 Pb++
-        log_k           -9.4300
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Matlockite
+        PbFCl = Cl- + F- + Pb+2
+        log_k -9.43
+	-delta_H 0 # Not possible to calculate enthalpy of reaction Matlockite
 #	Enthalpy of formation:	0 kcal/mol
 
 Maximum_Microcline
-        KAlSi3O8 +4.0000 H+  =  + 1.0000 Al+++ + 1.0000 K+ + 2.0000 H2O + 3.0000 SiO2
-        log_k           -0.2753
-	-delta_H	-23.9408	kJ/mol	# Calculated enthalpy of reaction	Maximum_Microcline
+        KAlSi3O8 + 4 H+ = Al+3 + K+ + 2 H2O + 3 SiO2
+        log_k -0.2753
+	-delta_H -23.9408 kJ/mol # Calculated enthalpy of reaction Maximum_Microcline
 #	Enthalpy of formation:	-949.188 kcal/mol
-        -analytic -9.4387e+000 1.3561e-002 1.2656e+004 -7.4925e+000 -1.6795e+006
+        -analytic -9.4387e+0 1.3561e-2 1.2656e+4 -7.4925e+0 -1.6795e+6
 #       -Range:  0-300
 
 Mayenite
-        Ca12Al14O33 +66.0000 H+  =  + 12.0000 Ca++ + 14.0000 Al+++ + 33.0000 H2O
-        log_k           494.2199
-	-delta_H	-4056.77	kJ/mol	# Calculated enthalpy of reaction	Mayenite
+        Ca12Al14O33 + 66 H+ = 12 Ca+2 + 14 Al+3 + 33 H2O
+        log_k 494.2199
+	-delta_H -4056.77 kJ/mol # Calculated enthalpy of reaction Mayenite
 #	Enthalpy of formation:	-4644 kcal/mol
-        -analytic -1.4778e+003 -2.9898e-001 2.4918e+005 4.9518e+002 4.2319e+003
+        -analytic -1.4778e+3 -2.9898e-1 2.4918e+5 4.9518e+2 4.2319e+3
 #       -Range:  0-200
 
 Melanterite
-        FeSO4:7H2O  =  + 1.0000 Fe++ + 1.0000 SO4-- + 7.0000 H2O
-        log_k           -2.3490
-	-delta_H	11.7509	kJ/mol	# Calculated enthalpy of reaction	Melanterite
+        FeSO4:7H2O = Fe+2 + SO4-2 + 7 H2O
+        log_k -2.349
+	-delta_H 11.7509 kJ/mol # Calculated enthalpy of reaction Melanterite
 #	Enthalpy of formation:	-3014.48 kJ/mol
-        -analytic -2.6230e+002 -7.2469e-002 6.5854e+003 1.0484e+002 1.0284e+002
+        -analytic -2.623e+2 -7.2469e-2 6.5854e+3 1.0484e+2 1.0284e+2
 #       -Range:  0-300
 
 Mercallite
-        KHSO4  =  + 1.0000 H+ + 1.0000 K+ + 1.0000 SO4--
-        log_k           -1.4389
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Mercallite
+        KHSO4 = H+ + K+ + SO4-2
+        log_k -1.4389
+	-delta_H 0 # Not possible to calculate enthalpy of reaction Mercallite
 #	Enthalpy of formation:	0 kcal/mol
 
 Merwinite
-        MgCa3(SiO4)2 +8.0000 H+  =  + 1.0000 Mg++ + 2.0000 SiO2 + 3.0000 Ca++ + 4.0000 H2O
-        log_k           68.5140
-	-delta_H	-430.069	kJ/mol	# Calculated enthalpy of reaction	Merwinite
+        MgCa3(SiO4)2 + 8 H+ = Mg+2 + 2 SiO2 + 3 Ca+2 + 4 H2O
+        log_k 68.514
+	-delta_H -430.069 kJ/mol # Calculated enthalpy of reaction Merwinite
 #	Enthalpy of formation:	-1090.8 kcal/mol
-        -analytic -2.2524e+002 -4.2525e-002 3.5619e+004 7.9984e+001 -9.8259e+005
+        -analytic -2.2524e+2 -4.2525e-2 3.5619e+4 7.9984e+1 -9.8259e+5
 #       -Range:  0-300
 
 Mesolite
-        Na.676Ca.657Al1.99Si3.01O10:2.647H2O +7.9600 H+  =  + 0.6570 Ca++ + 0.6760 Na+ + 1.9900 Al+++ + 3.0100 SiO2 + 6.6270 H2O
-        log_k           13.6191
-	-delta_H	-179.744	kJ/mol	# Calculated enthalpy of reaction	Mesolite
+        Na.676Ca.657Al1.99Si3.01O10:2.647H2O + 7.96 H+ = 0.657 Ca+2 + 0.676 Na+ + 1.99 Al+3 + 3.01 SiO2 + 6.627 H2O
+        log_k 13.6191
+	-delta_H -179.744 kJ/mol # Calculated enthalpy of reaction Mesolite
 #	Enthalpy of formation:	-5947.05 kJ/mol
-        -analytic 7.1993e+000 5.9356e-003 1.4717e+004 -1.3627e+001 -9.8863e+005
+        -analytic 7.1993e+0 5.9356e-3 1.4717e+4 -1.3627e+1 -9.8863e+5
 #       -Range:  0-300
 
 Metacinnabar
-        HgS +1.0000 H+  =  + 1.0000 HS- + 1.0000 Hg++
-        log_k           -38.5979
-	-delta_H	203.426	kJ/mol	# Calculated enthalpy of reaction	Metacinnabar
+        HgS + H+ = HS- + Hg+2
+        log_k -38.5979
+	-delta_H 203.426 kJ/mol # Calculated enthalpy of reaction Metacinnabar
 #	Enthalpy of formation:	-11.8 kcal/mol
-        -analytic -1.5399e+002 -4.6740e-002 -6.7875e+003 6.1456e+001 -1.0587e+002
+        -analytic -1.5399e+2 -4.674e-2 -6.7875e+3 6.1456e+1 -1.0587e+2
 #       -Range:  0-300
 
 Mg
-       Mg +2.0000 H+ +0.5000 O2  =  + 1.0000 H2O + 1.0000 Mg++
-        log_k           122.5365
-	-delta_H	-745.731	kJ/mol	# Calculated enthalpy of reaction	Mg
+       Mg + 2 H+ + 0.5 O2 = H2O + Mg+2
+        log_k 122.5365
+	-delta_H -745.731 kJ/mol # Calculated enthalpy of reaction Mg
 #	Enthalpy of formation:	0 kJ/mol
-        -analytic -6.5988e+001 -1.9356e-002 4.0318e+004 2.3862e+001 6.2914e+002
+        -analytic -6.5988e+1 -1.9356e-2 4.0318e+4 2.3862e+1 6.2914e+2
 #       -Range:  0-300
 
 Mg1.25SO4(OH)0.5:0.5H2O
-       Mg1.25SO4(OH)0.5:0.5H2O +0.5000 H+  =  + 1.0000 H2O + 1.0000 SO4-- + 1.2500 Mg++
-        log_k           5.2600
-	-delta_H	-97.1054	kJ/mol	# Calculated enthalpy of reaction	Mg1.25SO4(OH)0.5:0.5H2O
+       Mg1.25SO4(OH)0.5:0.5H2O + 0.5 H+ = H2O + SO4-2 + 1.25 Mg+2
+        log_k 5.26
+	-delta_H -97.1054 kJ/mol # Calculated enthalpy of reaction Mg1.25SO4(OH)0.5:0.5H2O
 #	Enthalpy of formation:	-401.717 kcal/mol
-        -analytic -2.6791e+002 -8.7078e-002 1.1090e+004 1.0583e+002 1.7312e+002
+        -analytic -2.6791e+2 -8.7078e-2 1.109e+4 1.0583e+2 1.7312e+2
 #       -Range:  0-300
 
 Mg1.5SO4(OH)
-       Mg1.5SO4(OH) +1.0000 H+  =  + 1.0000 H2O + 1.0000 SO4-- + 1.5000 Mg++
-        log_k           9.2551
-	-delta_H	-125.832	kJ/mol	# Calculated enthalpy of reaction	Mg1.5SO4(OH)
+       Mg1.5SO4(OH) + H+ = H2O + SO4-2 + 1.5 Mg+2
+        log_k 9.2551
+	-delta_H -125.832 kJ/mol # Calculated enthalpy of reaction Mg1.5SO4(OH)
 #	Enthalpy of formation:	-422.693 kcal/mol
-        -analytic -2.8698e+002 -9.1970e-002 1.3088e+004 1.1304e+002 2.0432e+002
+        -analytic -2.8698e+2 -9.197e-2 1.3088e+4 1.1304e+2 2.0432e+2
 #       -Range:  0-300
 
 Mg2V2O7
-       Mg2V2O7 +1.0000 H2O  =  + 2.0000 H+ + 2.0000 Mg++ + 2.0000 VO4---
-        log_k           -30.9025
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Mg2V2O7
+       Mg2V2O7 + H2O = 2 H+ + 2 Mg+2 + 2 VO4-3
+        log_k -30.9025
+	-delta_H 0 # Not possible to calculate enthalpy of reaction Mg2V2O7
 #	Enthalpy of formation:	-2836.23 kJ/mol
 
 MgBr2
-       MgBr2  =  + 1.0000 Mg++ + 2.0000 Br-
-        log_k           28.5302
-	-delta_H	-190.15	kJ/mol	# Calculated enthalpy of reaction	MgBr2
+       MgBr2 = Mg+2 + 2 Br-
+        log_k 28.5302
+	-delta_H -190.15 kJ/mol # Calculated enthalpy of reaction MgBr2
 #	Enthalpy of formation:	-124 kcal/mol
-        -analytic -2.1245e+002 -7.6168e-002 1.4466e+004 8.6940e+001 2.2579e+002
+        -analytic -2.1245e+2 -7.6168e-2 1.4466e+4 8.694e+1 2.2579e+2
 #       -Range:  0-300
 
 MgBr2:6H2O
-       MgBr2:6H2O  =  + 1.0000 Mg++ + 2.0000 Br- + 6.0000 H2O
-        log_k           5.1656
-	-delta_H	-14.2682	kJ/mol	# Calculated enthalpy of reaction	MgBr2:6H2O
+       MgBr2:6H2O = Mg+2 + 2 Br- + 6 H2O
+        log_k 5.1656
+	-delta_H -14.2682 kJ/mol # Calculated enthalpy of reaction MgBr2:6H2O
 #	Enthalpy of formation:	-2409.73 kJ/mol
-        -analytic -1.3559e+002 -1.6479e-002 5.8571e+003 5.0924e+001 9.9508e+001
+        -analytic -1.3559e+2 -1.6479e-2 5.8571e+3 5.0924e+1 9.9508e+1
 #       -Range:  0-200
 
 MgCl2:2H2O
-       MgCl2:2H2O  =  + 1.0000 Mg++ + 2.0000 Cl- + 2.0000 H2O
-        log_k           12.7763
-	-delta_H	-92.0895	kJ/mol	# Calculated enthalpy of reaction	MgCl2:2H2O
+       MgCl2:2H2O = Mg+2 + 2 Cl- + 2 H2O
+        log_k 12.7763
+	-delta_H -92.0895 kJ/mol # Calculated enthalpy of reaction MgCl2:2H2O
 #	Enthalpy of formation:	-1279.71 kJ/mol
-        -analytic -2.5409e+002 -8.1413e-002 1.0941e+004 1.0281e+002 1.7080e+002
+        -analytic -2.5409e+2 -8.1413e-2 1.0941e+4 1.0281e+2 1.708e+2
 #       -Range:  0-300
 
 MgCl2:4H2O
-       MgCl2:4H2O  =  + 1.0000 Mg++ + 2.0000 Cl- + 4.0000 H2O
-        log_k           7.3581
-	-delta_H	-44.4602	kJ/mol	# Calculated enthalpy of reaction	MgCl2:4H2O
+       MgCl2:4H2O = Mg+2 + 2 Cl- + 4 H2O
+        log_k 7.3581
+	-delta_H -44.4602 kJ/mol # Calculated enthalpy of reaction MgCl2:4H2O
 #	Enthalpy of formation:	-1899.01 kJ/mol
-        -analytic -2.7604e+002 -8.1648e-002 9.5501e+003 1.1140e+002 1.4910e+002
+        -analytic -2.7604e+2 -8.1648e-2 9.5501e+3 1.114e+2 1.491e+2
 #       -Range:  0-300
 
 MgCl2:H2O
-       MgCl2:H2O  =  + 1.0000 H2O + 1.0000 Mg++ + 2.0000 Cl-
-        log_k           16.1187
-	-delta_H	-119.326	kJ/mol	# Calculated enthalpy of reaction	MgCl2:H2O
+       MgCl2:H2O = H2O + Mg+2 + 2 Cl-
+        log_k 16.1187
+	-delta_H -119.326 kJ/mol # Calculated enthalpy of reaction MgCl2:H2O
 #	Enthalpy of formation:	-966.631 kJ/mol
-        -analytic -2.4414e+002 -8.1310e-002 1.1862e+004 9.8878e+001 1.8516e+002
+        -analytic -2.4414e+2 -8.131e-2 1.1862e+4 9.8878e+1 1.8516e+2
 #       -Range:  0-300
 
 MgOHCl
-       MgOHCl +1.0000 H+  =  + 1.0000 Cl- + 1.0000 H2O + 1.0000 Mg++
-        log_k           15.9138
-	-delta_H	-118.897	kJ/mol	# Calculated enthalpy of reaction	MgOHCl
+       MgOHCl + H+ = Cl- + H2O + Mg+2
+        log_k 15.9138
+	-delta_H -118.897 kJ/mol # Calculated enthalpy of reaction MgOHCl
 #	Enthalpy of formation:	-191.2 kcal/mol
-        -analytic -1.6614e+002 -4.9715e-002 1.0311e+004 6.5578e+001 1.6093e+002
+        -analytic -1.6614e+2 -4.9715e-2 1.0311e+4 6.5578e+1 1.6093e+2
 #       -Range:  0-300
 
 MgSO4
-       MgSO4  =  + 1.0000 Mg++ + 1.0000 SO4--
-        log_k           4.8781
-	-delta_H	-90.6421	kJ/mol	# Calculated enthalpy of reaction	MgSO4
+       MgSO4 = Mg+2 + SO4-2
+        log_k 4.8781
+	-delta_H -90.6421 kJ/mol # Calculated enthalpy of reaction MgSO4
 #	Enthalpy of formation:	-1284.92 kJ/mol
-        -analytic -2.2439e+002 -7.9688e-002 9.3058e+003 8.9622e+001 1.4527e+002
+        -analytic -2.2439e+2 -7.9688e-2 9.3058e+3 8.9622e+1 1.4527e+2
 #       -Range:  0-300
 
 MgSeO3
-       MgSeO3  =  + 1.0000 Mg++ + 1.0000 SeO3--
-        log_k           1.7191
-	-delta_H	-74.9647	kJ/mol	# Calculated enthalpy of reaction	MgSeO3
+       MgSeO3 = Mg+2 + SeO3-2
+        log_k 1.7191
+	-delta_H -74.9647 kJ/mol # Calculated enthalpy of reaction MgSeO3
 #	Enthalpy of formation:	-215.15 kcal/mol
-        -analytic -2.2593e+002 -8.1045e-002 8.4609e+003 9.0278e+001 1.3209e+002
+        -analytic -2.2593e+2 -8.1045e-2 8.4609e+3 9.0278e+1 1.3209e+2
 #       -Range:  0-300
 
 MgSeO3:6H2O
-       MgSeO3:6H2O  =  + 1.0000 Mg++ + 1.0000 SeO3-- + 6.0000 H2O
-        log_k           -3.4222
-	-delta_H	11.7236	kJ/mol	# Calculated enthalpy of reaction	MgSeO3:6H2O
+       MgSeO3:6H2O = Mg+2 + SeO3-2 + 6 H2O
+        log_k -3.4222
+	-delta_H 11.7236 kJ/mol # Calculated enthalpy of reaction MgSeO3:6H2O
 #	Enthalpy of formation:	-645.771 kcal/mol
-        -analytic -1.2807e+002 -1.5418e-002 4.0565e+003 4.6728e+001 6.8929e+001
+        -analytic -1.2807e+2 -1.5418e-2 4.0565e+3 4.6728e+1 6.8929e+1
 #       -Range:  0-200
 
 MgUO4
-       MgUO4 +4.0000 H+  =  + 1.0000 Mg++ + 1.0000 UO2++ + 2.0000 H2O
-        log_k           23.0023
-	-delta_H	-199.336	kJ/mol	# Calculated enthalpy of reaction	MgUO4
+       MgUO4 + 4 H+ = Mg+2 + UO2+2 + 2 H2O
+        log_k 23.0023
+	-delta_H -199.336 kJ/mol # Calculated enthalpy of reaction MgUO4
 #	Enthalpy of formation:	-1857.3 kJ/mol
-        -analytic -9.9954e+001 -2.0142e-002 1.3078e+004 3.4386e+001 2.0410e+002
+        -analytic -9.9954e+1 -2.0142e-2 1.3078e+4 3.4386e+1 2.041e+2
 #       -Range:  0-300
 
 MgV2O6
-       MgV2O6 +2.0000 H2O  =  + 1.0000 Mg++ + 2.0000 VO4--- + 4.0000 H+
-        log_k           -45.8458
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	MgV2O6
+       MgV2O6 + 2 H2O = Mg+2 + 2 VO4-3 + 4 H+
+        log_k -45.8458
+	-delta_H 0 # Not possible to calculate enthalpy of reaction MgV2O6
 #	Enthalpy of formation:	-2201.88 kJ/mol
 
 Millerite
-        NiS +1.0000 H+  =  + 1.0000 HS- + 1.0000 Ni++
-        log_k           -8.0345
-	-delta_H	12.089	kJ/mol	# Calculated enthalpy of reaction	Millerite
+        NiS + H+ = HS- + Ni+2
+        log_k -8.0345
+	-delta_H 12.089 kJ/mol # Calculated enthalpy of reaction Millerite
 #	Enthalpy of formation:	-82.171 kJ/mol
-        -analytic -1.4848e+002 -4.8834e-002 2.6981e+003 5.8976e+001 4.2145e+001
+        -analytic -1.4848e+2 -4.8834e-2 2.6981e+3 5.8976e+1 4.2145e+1
 #       -Range:  0-300
 
 Minium
-        Pb3O4 +8.0000 H+  =  + 1.0000 Pb++++ + 2.0000 Pb++ + 4.0000 H2O
-        log_k           16.2585
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Minium
+        Pb3O4 + 8 H+ = Pb+4 + 2 Pb+2 + 4 H2O
+        log_k 16.2585
+	-delta_H 0 # Not possible to calculate enthalpy of reaction Minium
 #	Enthalpy of formation:	-718.493 kJ/mol
 
 Minnesotaite
-        Fe3Si4O10(OH)2 +6.0000 H+  =  + 3.0000 Fe++ + 4.0000 H2O + 4.0000 SiO2
-        log_k           13.9805
-	-delta_H	-105.211	kJ/mol	# Calculated enthalpy of reaction	Minnesotaite
+        Fe3Si4O10(OH)2 + 6 H+ = 3 Fe+2 + 4 H2O + 4 SiO2
+        log_k 13.9805
+	-delta_H -105.211 kJ/mol # Calculated enthalpy of reaction Minnesotaite
 #	Enthalpy of formation:	-1153.37 kcal/mol
-        -analytic -1.8812e+001 1.7261e-002 1.9804e+004 -6.4410e+000 -2.0433e+006
+        -analytic -1.8812e+1 1.7261e-2 1.9804e+4 -6.441e+0 -2.0433e+6
 #       -Range:  0-300
 
 Mirabilite
-        Na2SO4:10H2O  =  + 1.0000 SO4-- + 2.0000 Na+ + 10.0000 H2O
-        log_k           -1.1398
-	-delta_H	79.4128	kJ/mol	# Calculated enthalpy of reaction	Mirabilite
+        Na2SO4:10H2O = SO4-2 + 2 Na+ + 10 H2O
+        log_k -1.1398
+	-delta_H 79.4128 kJ/mol # Calculated enthalpy of reaction Mirabilite
 #	Enthalpy of formation:	-4328 kJ/mol
-        -analytic -2.1877e+002 -3.6692e-003 5.9214e+003 8.0361e+001 1.0063e+002
+        -analytic -2.1877e+2 -3.6692e-3 5.9214e+3 8.0361e+1 1.0063e+2
 #       -Range:  0-200
 
 Misenite
-        K8H6(SO4)7  =  + 6.0000 H+ + 7.0000 SO4-- + 8.0000 K+
-        log_k           -11.0757
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Misenite
+        K8H6(SO4)7 = 6 H+ + 7 SO4-2 + 8 K+
+        log_k -11.0757
+	-delta_H 0 # Not possible to calculate enthalpy of reaction Misenite
 #	Enthalpy of formation:	0 kcal/mol
 
 Mn
-       Mn +2.0000 H+ +0.5000 O2  =  + 1.0000 H2O + 1.0000 Mn++
-        log_k           82.9505
-	-delta_H	-500.369	kJ/mol	# Calculated enthalpy of reaction	Mn
+       Mn + 2 H+ + 0.5 O2 = H2O + Mn+2
+        log_k 82.9505
+	-delta_H -500.369 kJ/mol # Calculated enthalpy of reaction Mn
 #	Enthalpy of formation:	0 kJ/mol
-        -analytic -6.5558e+001 -2.0429e-002 2.7571e+004 2.5098e+001 4.3024e+002
+        -analytic -6.5558e+1 -2.0429e-2 2.7571e+4 2.5098e+1 4.3024e+2
 #       -Range:  0-300
 
 Mn(OH)2(am)
-       Mn(OH)2 +2.0000 H+  =  + 1.0000 Mn++ + 2.0000 H2O
-        log_k           15.3102
-	-delta_H	-97.1779	kJ/mol	# Calculated enthalpy of reaction	Mn(OH)2(am)
+       Mn(OH)2 + 2 H+ = Mn+2 + 2 H2O
+        log_k 15.3102
+	-delta_H -97.1779 kJ/mol # Calculated enthalpy of reaction Mn(OH)2(am)
 #	Enthalpy of formation:	-695.096 kJ/mol
-        -analytic -7.8518e+001 -7.5357e-003 8.0198e+003 2.7955e+001 1.3621e+002
+        -analytic -7.8518e+1 -7.5357e-3 8.0198e+3 2.7955e+1 1.3621e+2
 #       -Range:  0-200
 
 Mn(OH)3
-       Mn(OH)3 +3.0000 H+  =  + 1.0000 Mn+++ + 3.0000 H2O
-        log_k           6.3412
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Mn(OH)3
+       Mn(OH)3 + 3 H+ = Mn+3 + 3 H2O
+        log_k 6.3412
+	-delta_H 0 # Not possible to calculate enthalpy of reaction Mn(OH)3
 #	Enthalpy of formation:	0 kcal/mol
 
 Mn3(PO4)2
-       Mn3(PO4)2 +2.0000 H+  =  + 2.0000 HPO4-- + 3.0000 Mn++
-        log_k           0.8167
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Mn3(PO4)2
+       Mn3(PO4)2 + 2 H+ = 2 HPO4-2 + 3 Mn+2
+        log_k 0.8167
+	-delta_H 0 # Not possible to calculate enthalpy of reaction Mn3(PO4)2
 #	Enthalpy of formation:	0 kcal/mol
 
 MnCl2:2H2O
-       MnCl2:2H2O  =  + 1.0000 Mn++ + 2.0000 Cl- + 2.0000 H2O
-        log_k           4.0067
-	-delta_H	-34.4222	kJ/mol	# Calculated enthalpy of reaction	MnCl2:2H2O
+       MnCl2:2H2O = Mn+2 + 2 Cl- + 2 H2O
+        log_k 4.0067
+	-delta_H -34.4222 kJ/mol # Calculated enthalpy of reaction MnCl2:2H2O
 #	Enthalpy of formation:	-1092.01 kJ/mol
-        -analytic -6.2823e+001 -2.3959e-002 2.9931e+003 2.5834e+001 5.0850e+001
+        -analytic -6.2823e+1 -2.3959e-2 2.9931e+3 2.5834e+1 5.085e+1
 #       -Range:  0-200
 
 MnCl2:4H2O
-       MnCl2:4H2O  =  + 1.0000 Mn++ + 2.0000 Cl- + 4.0000 H2O
-        log_k           2.7563
-	-delta_H	-10.7019	kJ/mol	# Calculated enthalpy of reaction	MnCl2:4H2O
+       MnCl2:4H2O = Mn+2 + 2 Cl- + 4 H2O
+        log_k 2.7563
+	-delta_H -10.7019 kJ/mol # Calculated enthalpy of reaction MnCl2:4H2O
 #	Enthalpy of formation:	-1687.41 kJ/mol
-        -analytic -1.1049e+002 -2.3376e-002 4.0458e+003 4.3097e+001 6.8742e+001
+        -analytic -1.1049e+2 -2.3376e-2 4.0458e+3 4.3097e+1 6.8742e+1
 #       -Range:  0-200
 
 MnCl2:H2O
-       MnCl2:H2O  =  + 1.0000 H2O + 1.0000 Mn++ + 2.0000 Cl-
-        log_k           5.5517
-	-delta_H	-50.8019	kJ/mol	# Calculated enthalpy of reaction	MnCl2:H2O
+       MnCl2:H2O = H2O + Mn+2 + 2 Cl-
+        log_k 5.5517
+	-delta_H -50.8019 kJ/mol # Calculated enthalpy of reaction MnCl2:H2O
 #	Enthalpy of formation:	-789.793 kJ/mol
-        -analytic -4.5051e+001 -2.5923e-002 2.8739e+003 1.9674e+001 4.8818e+001
+        -analytic -4.5051e+1 -2.5923e-2 2.8739e+3 1.9674e+1 4.8818e+1
 #       -Range:  0-200
 
 MnHPO4
-       MnHPO4  =  + 1.0000 HPO4-- + 1.0000 Mn++
-        log_k           -12.9470
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	MnHPO4
+       MnHPO4 = HPO4-2 + Mn+2
+        log_k -12.947
+	-delta_H 0 # Not possible to calculate enthalpy of reaction MnHPO4
 #	Enthalpy of formation:	0 kcal/mol
 
 MnO2(gamma)
-       MnO2  =  + 0.5000 Mn++ + 0.5000 MnO4--
-        log_k           -16.1261
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	MnO2(gamma)
+       MnO2 = 0.5 Mn+2 + 0.5 MnO4-2
+        log_k -16.1261
+	-delta_H 0 # Not possible to calculate enthalpy of reaction MnO2(gamma)
 #	Enthalpy of formation:	0 kcal/mol
 
 MnSO4
-       MnSO4  =  + 1.0000 Mn++ + 1.0000 SO4--
-        log_k           2.6561
-	-delta_H	-64.8718	kJ/mol	# Calculated enthalpy of reaction	MnSO4
+       MnSO4 = Mn+2 + SO4-2
+        log_k 2.6561
+	-delta_H -64.8718 kJ/mol # Calculated enthalpy of reaction MnSO4
 #	Enthalpy of formation:	-1065.33 kJ/mol
-        -analytic -2.3088e+002 -8.2694e-002 8.1653e+003 9.3256e+001 1.2748e+002
+        -analytic -2.3088e+2 -8.2694e-2 8.1653e+3 9.3256e+1 1.2748e+2
 #       -Range:  0-300
 
 MnSe
-       MnSe  =  + 1.0000 Mn++ + 1.0000 Se--
-        log_k           -10.6848
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	MnSe
+       MnSe = Mn+2 + Se-2
+        log_k -10.6848
+	-delta_H 0 # Not possible to calculate enthalpy of reaction MnSe
 #	Enthalpy of formation:	-37 kcal/mol
-        -analytic -5.9960e+001 -1.5963e-002 1.2813e+003 2.0095e+001 2.0010e+001
+        -analytic -5.996e+1 -1.5963e-2 1.2813e+3 2.0095e+1 2.001e+1
 #       -Range:  0-300
 
 MnSeO3
-       MnSeO3  =  + 1.0000 Mn++ + 1.0000 SeO3--
-        log_k           -7.2700
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	MnSeO3
+       MnSeO3 = Mn+2 + SeO3-2
+        log_k -7.27
+	-delta_H 0 # Not possible to calculate enthalpy of reaction MnSeO3
 #	Enthalpy of formation:	0 kcal/mol
 
 MnSeO3:2H2O
-       MnSeO3:2H2O  =  + 1.0000 Mn++ + 1.0000 SeO3-- + 2.0000 H2O
-        log_k           -6.3219
-	-delta_H	14.0792	kJ/mol	# Calculated enthalpy of reaction	MnSeO3:2H2O
+       MnSeO3:2H2O = Mn+2 + SeO3-2 + 2 H2O
+        log_k -6.3219
+	-delta_H 14.0792 kJ/mol # Calculated enthalpy of reaction MnSeO3:2H2O
 #	Enthalpy of formation:	-314.423 kcal/mol
-        -analytic -4.3625e+001 -2.0426e-002 -2.5368e+002 1.7876e+001 -4.2927e+000
+        -analytic -4.3625e+1 -2.0426e-2 -2.5368e+2 1.7876e+1 -4.2927e+0
 #       -Range:  0-200
 
 MnV2O6
-       MnV2O6 +2.0000 H2O  =  + 1.0000 Mn++ + 2.0000 VO4--- + 4.0000 H+
-        log_k           -52.0751
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	MnV2O6
+       MnV2O6 + 2 H2O = Mn+2 + 2 VO4-3 + 4 H+
+        log_k -52.0751
+	-delta_H 0 # Not possible to calculate enthalpy of reaction MnV2O6
 #	Enthalpy of formation:	-447.9 kcal/mol
 
 Mo
-       Mo +1.5000 O2 +1.0000 H2O  =  + 1.0000 MoO4-- + 2.0000 H+
-        log_k           109.3230
-	-delta_H	-693.845	kJ/mol	# Calculated enthalpy of reaction	Mo
+       Mo + 1.5 O2 + H2O = MoO4-2 + 2 H+
+        log_k 109.323
+	-delta_H -693.845 kJ/mol # Calculated enthalpy of reaction Mo
 #	Enthalpy of formation:	0 kJ/mol
-        -analytic -2.0021e+002 -8.3006e-002 4.1629e+004 8.0219e+001 -3.4570e+005
+        -analytic -2.0021e+2 -8.3006e-2 4.1629e+4 8.0219e+1 -3.457e+5
 #       -Range:  0-300
 
 MoSe2
-       MoSe2 +3.0000 H2O +0.5000 O2  =  + 1.0000 MoO4-- + 2.0000 Se-- + 6.0000 H+
-        log_k           -55.1079
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	MoSe2
+       MoSe2 + 3 H2O + 0.5 O2 = MoO4-2 + 2 Se-2 + 6 H+
+        log_k -55.1079
+	-delta_H 0 # Not possible to calculate enthalpy of reaction MoSe2
 #	Enthalpy of formation:	-47 kcal/mol
-        -analytic 1.3882e+002 -1.8590e-003 -1.7231e+004 -5.4797e+001 -2.9265e+002
+        -analytic 1.3882e+2 -1.859e-3 -1.7231e+4 -5.4797e+1 -2.9265e+2
 #       -Range:  0-200
 
 Modderite
-        CoAs +3.0000 H+  =  + 1.0000 AsH3 + 1.0000 Co+++
-        log_k           -49.5512
-	-delta_H	189.016	kJ/mol	# Calculated enthalpy of reaction	Modderite
+        CoAs + 3 H+ = AsH3 + Co+3
+        log_k -49.5512
+	-delta_H 189.016 kJ/mol # Calculated enthalpy of reaction Modderite
 #	Enthalpy of formation:	-12.208 kcal/mol
 
 Molysite
-        FeCl3  =  + 1.0000 Fe+++ + 3.0000 Cl-
-        log_k           13.5517
-	-delta_H	-151.579	kJ/mol	# Calculated enthalpy of reaction	Molysite
+        FeCl3 = Fe+3 + 3 Cl-
+        log_k 13.5517
+	-delta_H -151.579 kJ/mol # Calculated enthalpy of reaction Molysite
 #	Enthalpy of formation:	-399.24 kJ/mol
-        -analytic -3.1810e+002 -1.2357e-001 1.3860e+004 1.3010e+002 2.1637e+002
+        -analytic -3.181e+2 -1.2357e-1 1.386e+4 1.301e+2 2.1637e+2
 #       -Range:  0-300
 
 Monohydrocalcite
-        CaCO3:H2O +1.0000 H+  =  + 1.0000 Ca++ + 1.0000 H2O + 1.0000 HCO3-
-        log_k           2.6824
-	-delta_H	-20.5648	kJ/mol	# Calculated enthalpy of reaction	Monohydrocalcite
+        CaCO3:H2O + H+ = Ca+2 + H2O + HCO3-
+        log_k 2.6824
+	-delta_H -20.5648 kJ/mol # Calculated enthalpy of reaction Monohydrocalcite
 #	Enthalpy of formation:	-1498.29 kJ/mol
-        -analytic -7.2614e+001 -1.7217e-002 3.1850e+003 2.8185e+001 5.4111e+001
+        -analytic -7.2614e+1 -1.7217e-2 3.185e+3 2.8185e+1 5.4111e+1
 #       -Range:  0-200
 
 Monteponite
-        CdO +2.0000 H+  =  + 1.0000 Cd++ + 1.0000 H2O
-        log_k           15.0972
-	-delta_H	-103.386	kJ/mol	# Calculated enthalpy of reaction	Monteponite
+        CdO + 2 H+ = Cd+2 + H2O
+        log_k 15.0972
+	-delta_H -103.386 kJ/mol # Calculated enthalpy of reaction Monteponite
 #	Enthalpy of formation:	-258.35 kJ/mol
-        -analytic -5.0057e+001 -6.3629e-003 7.0898e+003 1.7486e+001 1.2041e+002
+        -analytic -5.0057e+1 -6.3629e-3 7.0898e+3 1.7486e+1 1.2041e+2
 #       -Range:  0-200
 
 Monticellite
-        CaMgSiO4 +4.0000 H+  =  + 1.0000 Ca++ + 1.0000 Mg++ + 1.0000 SiO2 + 2.0000 H2O
-        log_k           29.5852
-	-delta_H	-195.711	kJ/mol	# Calculated enthalpy of reaction	Monticellite
+        CaMgSiO4 + 4 H+ = Ca+2 + Mg+2 + SiO2 + 2 H2O
+        log_k 29.5852
+	-delta_H -195.711 kJ/mol # Calculated enthalpy of reaction Monticellite
 #	Enthalpy of formation:	-540.8 kcal/mol
-        -analytic 1.5730e+001 -3.5567e-003 9.0789e+003 -6.3007e+000 1.4166e+002
+        -analytic 1.573e+1 -3.5567e-3 9.0789e+3 -6.3007e+0 1.4166e+2
 #       -Range:  0-300
 
 Montmor-Ca
-        Ca.165Mg.33Al1.67Si4O10(OH)2 +6.0000 H+  =  + 0.1650 Ca++ + 0.3300 Mg++ + 1.6700 Al+++ + 4.0000 H2O + 4.0000 SiO2
-        log_k           2.4952
-	-delta_H	-100.154	kJ/mol	# Calculated enthalpy of reaction	Montmor-Ca
+        Ca.165Mg.33Al1.67Si4O10(OH)2 + 6 H+ = 0.165 Ca+2 + 0.33 Mg+2 + 1.67 Al+3 + 4 H2O + 4 SiO2
+        log_k 2.4952
+	-delta_H -100.154 kJ/mol # Calculated enthalpy of reaction Montmor-Ca
 #	Enthalpy of formation:	-1361.5 kcal/mol
-        -analytic 6.0725e+000 1.0644e-002 1.6024e+004 -1.6334e+001 -1.7982e+006
+        -analytic 6.0725e+0 1.0644e-2 1.6024e+4 -1.6334e+1 -1.7982e+6
 #       -Range:  0-300
 
 Montmor-Cs
-        Cs.33Mg.33Al1.67Si4O10(OH)2 +6.0000 H+  =  + 0.3300 Cs+ + 0.3300 Mg++ + 1.6700 Al+++ + 4.0000 H2O + 4.0000 SiO2
-        log_k           1.9913
-	-delta_H	-87.2259	kJ/mol	# Calculated enthalpy of reaction	Montmor-Cs
+        Cs.33Mg.33Al1.67Si4O10(OH)2 + 6 H+ = 0.33 Cs+ + 0.33 Mg+2 + 1.67 Al+3 + 4 H2O + 4 SiO2
+        log_k 1.9913
+	-delta_H -87.2259 kJ/mol # Calculated enthalpy of reaction Montmor-Cs
 #	Enthalpy of formation:	-1363.52 kcal/mol
-        -analytic 9.9136e+000 1.2496e-002 1.5650e+004 -1.7601e+001 -1.8434e+006
+        -analytic 9.9136e+0 1.2496e-2 1.565e+4 -1.7601e+1 -1.8434e+6
 #       -Range:  0-300
 
 Montmor-K
-        K.33Mg.33Al1.67Si4O10(OH)2 +6.0000 H+  =  + 0.3300 K+ + 0.3300 Mg++ + 1.6700 Al+++ + 4.0000 H2O + 4.0000 SiO2
-        log_k           2.1423
-	-delta_H	-88.184	kJ/mol	# Calculated enthalpy of reaction	Montmor-K
+        K.33Mg.33Al1.67Si4O10(OH)2 + 6 H+ = 0.33 K+ + 0.33 Mg+2 + 1.67 Al+3 + 4 H2O + 4 SiO2
+        log_k 2.1423
+	-delta_H -88.184 kJ/mol # Calculated enthalpy of reaction Montmor-K
 #	Enthalpy of formation:	-1362.83 kcal/mol
-        -analytic 8.4757e+000 1.1219e-002 1.5654e+004 -1.6833e+001 -1.8386e+006
+        -analytic 8.4757e+0 1.1219e-2 1.5654e+4 -1.6833e+1 -1.8386e+6
 #       -Range:  0-300
 
 Montmor-Mg
-        Mg.495Al1.67Si4O10(OH)2 +6.0000 H+  =  + 0.4950 Mg++ + 1.6700 Al+++ + 4.0000 H2O + 4.0000 SiO2
-        log_k           2.3879
-	-delta_H	-102.608	kJ/mol	# Calculated enthalpy of reaction	Montmor-Mg
+        Mg.495Al1.67Si4O10(OH)2 + 6 H+ = 0.495 Mg+2 + 1.67 Al+3 + 4 H2O + 4 SiO2
+        log_k 2.3879
+	-delta_H -102.608 kJ/mol # Calculated enthalpy of reaction Montmor-Mg
 #	Enthalpy of formation:	-1357.87 kcal/mol
-        -analytic -6.8505e+000 9.0710e-003 1.6817e+004 -1.1887e+001 -1.8323e+006
+        -analytic -6.8505e+0 9.071e-3 1.6817e+4 -1.1887e+1 -1.8323e+6
 #       -Range:  0-300
 
 Montmor-Na
-        Na.33Mg.33Al1.67Si4O10(OH)2 +6.0000 H+  =  + 0.3300 Mg++ + 0.3300 Na+ + 1.6700 Al+++ + 4.0000 H2O + 4.0000 SiO2
-        log_k           2.4844
-	-delta_H	-93.2165	kJ/mol	# Calculated enthalpy of reaction	Montmor-Na
+        Na.33Mg.33Al1.67Si4O10(OH)2 + 6 H+ = 0.33 Mg+2 + 0.33 Na+ + 1.67 Al+3 + 4 H2O + 4 SiO2
+        log_k 2.4844
+	-delta_H -93.2165 kJ/mol # Calculated enthalpy of reaction Montmor-Na
 #	Enthalpy of formation:	-1360.69 kcal/mol
-        -analytic 1.9601e+000 1.1342e-002 1.6051e+004 -1.4718e+001 -1.8160e+006
+        -analytic 1.9601e+0 1.1342e-2 1.6051e+4 -1.4718e+1 -1.816e+6
 #       -Range:  0-300
 
 Montroydite
-        HgO +2.0000 H+  =  + 1.0000 H2O + 1.0000 Hg++
-        log_k           2.4486
-	-delta_H	-24.885	kJ/mol	# Calculated enthalpy of reaction	Montroydite
+        HgO + 2 H+ = H2O + Hg+2
+        log_k 2.4486
+	-delta_H -24.885 kJ/mol # Calculated enthalpy of reaction Montroydite
 #	Enthalpy of formation:	-90.79 kJ/mol
-        -analytic -8.7302e+001 -1.7618e-002 4.0086e+003 3.2957e+001 6.2576e+001
+        -analytic -8.7302e+1 -1.7618e-2 4.0086e+3 3.2957e+1 6.2576e+1
 #       -Range:  0-300
 
 Mordenite
-        Ca.2895Na.361Al.94Si5.06O12:3.468H2O +3.7600 H+  =  + 0.2895 Ca++ + 0.3610 Na+ + 0.9400 Al+++ + 5.0600 SiO2 + 5.3480 H2O
-        log_k           -5.1969
-	-delta_H	16.7517	kJ/mol	# Calculated enthalpy of reaction	Mordenite
+        Ca.2895Na.361Al.94Si5.06O12:3.468H2O + 3.76 H+ = 0.2895 Ca+2 + 0.361 Na+ + 0.94 Al+3 + 5.06 SiO2 + 5.348 H2O
+        log_k -5.1969
+	-delta_H 16.7517 kJ/mol # Calculated enthalpy of reaction Mordenite
 #	Enthalpy of formation:	-6736.64 kJ/mol
-        -analytic -5.4675e+001 3.2513e-002 2.3412e+004 -1.0419e+000 -3.2292e+006
+        -analytic -5.4675e+1 3.2513e-2 2.3412e+4 -1.0419e+0 -3.2292e+6
 #       -Range:  0-300
 
 Mordenite-dehy
-        Ca.2895Na.361Al.94Si5.06O12 +3.7600 H+  =  + 0.2895 Ca++ + 0.3610 Na+ + 0.9400 Al+++ + 1.8800 H2O + 5.0600 SiO2
-        log_k           9.9318
-	-delta_H	-86.159	kJ/mol	# Calculated enthalpy of reaction	Mordenite-dehy
+        Ca.2895Na.361Al.94Si5.06O12 + 3.76 H+ = 0.2895 Ca+2 + 0.361 Na+ + 0.94 Al+3 + 1.88 H2O + 5.06 SiO2
+        log_k 9.9318
+	-delta_H -86.159 kJ/mol # Calculated enthalpy of reaction Mordenite-dehy
 #	Enthalpy of formation:	-5642.44 kJ/mol
-        -analytic -5.0841e+001 2.5405e-002 2.7621e+004 -1.6331e+000 -3.1618e+006
+        -analytic -5.0841e+1 2.5405e-2 2.7621e+4 -1.6331e+0 -3.1618e+6
 #       -Range:  0-300
 
 Morenosite
-        NiSO4:7H2O  =  + 1.0000 Ni++ + 1.0000 SO4-- + 7.0000 H2O
-        log_k           -2.0140
-	-delta_H	12.0185	kJ/mol	# Calculated enthalpy of reaction	Morenosite
+        NiSO4:7H2O = Ni+2 + SO4-2 + 7 H2O
+        log_k -2.014
+	-delta_H 12.0185 kJ/mol # Calculated enthalpy of reaction Morenosite
 #	Enthalpy of formation:	-2976.46 kJ/mol
-        -analytic -2.6654e+002 -7.2132e-002 6.7983e+003 1.0636e+002 1.0616e+002
+        -analytic -2.6654e+2 -7.2132e-2 6.7983e+3 1.0636e+2 1.0616e+2
 #       -Range:  0-300
 
 Muscovite
-        KAl3Si3O10(OH)2 +10.0000 H+  =  + 1.0000 K+ + 3.0000 Al+++ + 3.0000 SiO2 + 6.0000 H2O
-        log_k           13.5858
-	-delta_H	-243.224	kJ/mol	# Calculated enthalpy of reaction	Muscovite
+        KAl3Si3O10(OH)2 + 10 H+ = K+ + 3 Al+3 + 3 SiO2 + 6 H2O
+        log_k 13.5858
+	-delta_H -243.224 kJ/mol # Calculated enthalpy of reaction Muscovite
 #	Enthalpy of formation:	-1427.41 kcal/mol
-        -analytic 3.3085e+001 -1.2425e-002 1.2477e+004 -2.0865e+001 -5.4692e+005
+        -analytic 3.3085e+1 -1.2425e-2 1.2477e+4 -2.0865e+1 -5.4692e+5
 #       -Range:  0-300
 
 NH4HSe
-       NH4HSe  =  + 1.0000 NH3 + 1.0000 Se-- + 2.0000 H+
-        log_k           -22.0531
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	NH4HSe
+       NH4HSe = NH3 + Se-2 + 2 H+
+        log_k -22.0531
+	-delta_H 0 # Not possible to calculate enthalpy of reaction NH4HSe
 #	Enthalpy of formation:	-133.041 kJ/mol
-        -analytic -8.8685e+000 6.7342e-003 -5.3028e+003 1.0468e+000 -9.0046e+001
+        -analytic -8.8685e+0 6.7342e-3 -5.3028e+3 1.0468e+0 -9.0046e+1
 #       -Range:  0-200
 Na
-       Na +1.0000 H+ +0.2500 O2  =  + 0.5000 H2O + 1.0000 Na+
-        log_k           67.3804
-	-delta_H	-380.185	kJ/mol	# Calculated enthalpy of reaction	Na
+       Na + H+ + 0.25 O2 = 0.5 H2O + Na+
+        log_k 67.3804
+	-delta_H -380.185 kJ/mol # Calculated enthalpy of reaction Na
 #	Enthalpy of formation:	0 kJ/mol
-        -analytic -4.0458e+001 -8.7899e-003 2.1223e+004 1.5927e+001 -1.2715e+004
+        -analytic -4.0458e+1 -8.7899e-3 2.1223e+4 1.5927e+1 -1.2715e+4
 #       -Range:  0-300
 
 Na2CO3
-       Na2CO3 +1.0000 H+  =  + 1.0000 HCO3- + 2.0000 Na+
-        log_k           11.1822
-	-delta_H	-39.8526	kJ/mol	# Calculated enthalpy of reaction	Na2CO3
+       Na2CO3 + H+ = HCO3- + 2 Na+
+        log_k 11.1822
+	-delta_H -39.8526 kJ/mol # Calculated enthalpy of reaction Na2CO3
 #	Enthalpy of formation:	-1130.68 kJ/mol
-        -analytic -1.5495e+002 -4.3374e-002 6.4821e+003 6.3571e+001 1.0119e+002
+        -analytic -1.5495e+2 -4.3374e-2 6.4821e+3 6.3571e+1 1.0119e+2
 #       -Range:  0-300
 
 Na2CO3:7H2O
-       Na2CO3:7H2O +1.0000 H+  =  + 1.0000 HCO3- + 2.0000 Na+ + 7.0000 H2O
-        log_k           9.9459
-	-delta_H	27.7881	kJ/mol	# Calculated enthalpy of reaction	Na2CO3:7H2O
+       Na2CO3:7H2O + H+ = HCO3- + 2 Na+ + 7 H2O
+        log_k 9.9459
+	-delta_H 27.7881 kJ/mol # Calculated enthalpy of reaction Na2CO3:7H2O
 #	Enthalpy of formation:	-3199.19 kJ/mol
-        -analytic -2.0593e+002 -3.4509e-003 8.1601e+003 7.6594e+001 1.3864e+002
+        -analytic -2.0593e+2 -3.4509e-3 8.1601e+3 7.6594e+1 1.3864e+2
 #       -Range:  0-200
 
 Na2Cr2O7
-       Na2Cr2O7 +1.0000 H2O  =  + 2.0000 CrO4-- + 2.0000 H+ + 2.0000 Na+
-        log_k           -10.1597
-	-delta_H	21.9702	kJ/mol	# Calculated enthalpy of reaction	Na2Cr2O7
+       Na2Cr2O7 + H2O = 2 CrO4-2 + 2 H+ + 2 Na+
+        log_k -10.1597
+	-delta_H 21.9702 kJ/mol # Calculated enthalpy of reaction Na2Cr2O7
 #	Enthalpy of formation:	-473 kcal/mol
-        -analytic 4.4885e+001 -2.4919e-002 -5.0321e+003 -1.2430e+001 -8.5468e+001
+        -analytic 4.4885e+1 -2.4919e-2 -5.0321e+3 -1.243e+1 -8.5468e+1
 #       -Range:  0-200
 
 Na2CrO4
-       Na2CrO4  =  + 1.0000 CrO4-- + 2.0000 Na+
-        log_k           2.9103
-	-delta_H	-19.5225	kJ/mol	# Calculated enthalpy of reaction	Na2CrO4
+       Na2CrO4 = CrO4-2 + 2 Na+
+        log_k 2.9103
+	-delta_H -19.5225 kJ/mol # Calculated enthalpy of reaction Na2CrO4
 #	Enthalpy of formation:	-320.8 kcal/mol
-        -analytic 5.4985e+000 -9.9008e-003 1.0510e+002 0.0000e+000 0.0000e+000
+        -analytic 5.4985e+0 -9.9008e-3 1.051e+2 0e+0 0e+0
 #       -Range:  0-200
 
 Na2O
-       Na2O +2.0000 H+  =  + 1.0000 H2O + 2.0000 Na+
-        log_k           67.4269
-	-delta_H	-351.636	kJ/mol	# Calculated enthalpy of reaction	Na2O
+       Na2O + 2 H+ = H2O + 2 Na+
+        log_k 67.4269
+	-delta_H -351.636 kJ/mol # Calculated enthalpy of reaction Na2O
 #	Enthalpy of formation:	-99.14 kcal/mol
-        -analytic -6.3585e+001 -8.4695e-003 2.0923e+004 2.5601e+001 3.2651e+002
+        -analytic -6.3585e+1 -8.4695e-3 2.0923e+4 2.5601e+1 3.2651e+2
 #       -Range:  0-300
 
 Na2Se
-       Na2Se  =  + 1.0000 Se-- + 2.0000 Na+
-        log_k           11.8352
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Na2Se
+       Na2Se = Se-2 + 2 Na+
+        log_k 11.8352
+	-delta_H 0 # Not possible to calculate enthalpy of reaction Na2Se
 #	Enthalpy of formation:	-81.9 kcal/mol
-        -analytic -6.0070e+000 8.2821e-003 4.5816e+003 0.0000e+000 0.0000e+000
+        -analytic -6.007e+0 8.2821e-3 4.5816e+3 0e+0 0e+0
 #       -Range:  0-200
 
 Na2Se2
-       Na2Se2 +1.0000 H2O  =  + 0.5000 O2 + 2.0000 H+ + 2.0000 Na+ + 2.0000 Se--
-        log_k           -61.3466
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Na2Se2
+       Na2Se2 + H2O = 0.5 O2 + 2 H+ + 2 Na+ + 2 Se-2
+        log_k -61.3466
+	-delta_H 0 # Not possible to calculate enthalpy of reaction Na2Se2
 #	Enthalpy of formation:	-92.8 kcal/mol
-        -analytic -2.7836e+001 7.7035e-003 -1.5040e+004 5.9131e+000 -2.5539e+002
+        -analytic -2.7836e+1 7.7035e-3 -1.504e+4 5.9131e+0 -2.5539e+2
 #       -Range:  0-200
 
 Na2SiO3
-       Na2SiO3 +2.0000 H+  =  + 1.0000 H2O + 1.0000 SiO2 + 2.0000 Na+
-        log_k           22.2418
-	-delta_H	-82.7093	kJ/mol	# Calculated enthalpy of reaction	Na2SiO3
+       Na2SiO3 + 2 H+ = H2O + SiO2 + 2 Na+
+        log_k 22.2418
+	-delta_H -82.7093 kJ/mol # Calculated enthalpy of reaction Na2SiO3
 #	Enthalpy of formation:	-373.19 kcal/mol
-        -analytic -3.4928e+001 5.6905e-003 1.0284e+004 1.1197e+001 -6.0134e+005
+        -analytic -3.4928e+1 5.6905e-3 1.0284e+4 1.1197e+1 -6.0134e+5
 #       -Range:  0-300
 
 Na2U2O7
-       Na2U2O7 +6.0000 H+  =  + 2.0000 Na+ + 2.0000 UO2++ + 3.0000 H2O
-        log_k           22.5917
-	-delta_H	-172.314	kJ/mol	# Calculated enthalpy of reaction	Na2U2O7
+       Na2U2O7 + 6 H+ = 2 Na+ + 2 UO2+2 + 3 H2O
+        log_k 22.5917
+	-delta_H -172.314 kJ/mol # Calculated enthalpy of reaction Na2U2O7
 #	Enthalpy of formation:	-3203.8 kJ/mol
-        -analytic -8.6640e+001 -1.0903e-002 1.1841e+004 2.9406e+001 1.8479e+002
+        -analytic -8.664e+1 -1.0903e-2 1.1841e+4 2.9406e+1 1.8479e+2
 #       -Range:  0-300
 
 Na2UO4(alpha)
-       Na2UO4 +4.0000 H+  =  + 1.0000 UO2++ + 2.0000 H2O + 2.0000 Na+
-        log_k           30.0231
-	-delta_H	-173.576	kJ/mol	# Calculated enthalpy of reaction	Na2UO4(alpha)
+       Na2UO4 + 4 H+ = UO2+2 + 2 H2O + 2 Na+
+        log_k 30.0231
+	-delta_H -173.576 kJ/mol # Calculated enthalpy of reaction Na2UO4(alpha)
 #	Enthalpy of formation:	-1897.7 kJ/mol
-        -analytic -7.9767e+001 -1.0253e-002 1.1963e+004 2.9386e+001 1.8669e+002
+        -analytic -7.9767e+1 -1.0253e-2 1.1963e+4 2.9386e+1 1.8669e+2
 #       -Range:  0-300
 
 Na3H(SO4)2
-       Na3H(SO4)2  =  + 1.0000 H+ + 2.0000 SO4-- + 3.0000 Na+
-        log_k           -0.8906
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Na3H(SO4)2
+       Na3H(SO4)2 = H+ + 2 SO4-2 + 3 Na+
+        log_k -0.8906
+	-delta_H 0 # Not possible to calculate enthalpy of reaction Na3H(SO4)2
 #	Enthalpy of formation:	0 kcal/mol
 
 Na3UO4
-       Na3UO4 +4.0000 H+  =  + 1.0000 UO2+ + 2.0000 H2O + 3.0000 Na+
-        log_k           56.2574
-	-delta_H	-293.703	kJ/mol	# Calculated enthalpy of reaction	Na3UO4
+       Na3UO4 + 4 H+ = UO2+ + 2 H2O + 3 Na+
+        log_k 56.2574
+	-delta_H -293.703 kJ/mol # Calculated enthalpy of reaction Na3UO4
 #	Enthalpy of formation:	-2024 kJ/mol
-        -analytic -9.6724e+001 -6.2485e-003 1.9469e+004 3.6180e+001 3.0382e+002
+        -analytic -9.6724e+1 -6.2485e-3 1.9469e+4 3.618e+1 3.0382e+2
 #       -Range:  0-300
 
 Na4Ca(SO4)3:2H2O
-       Na4Ca(SO4)3:2H2O  =  + 1.0000 Ca++ + 2.0000 H2O + 3.0000 SO4-- + 4.0000 Na+
-        log_k           -5.8938
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Na4Ca(SO4)3:2H2O
+       Na4Ca(SO4)3:2H2O = Ca+2 + 2 H2O + 3 SO4-2 + 4 Na+
+        log_k -5.8938
+	-delta_H 0 # Not possible to calculate enthalpy of reaction Na4Ca(SO4)3:2H2O
 #	Enthalpy of formation:	0 kcal/mol
 
 Na4SiO4
-       Na4SiO4 +4.0000 H+  =  + 1.0000 SiO2 + 2.0000 H2O + 4.0000 Na+
-        log_k           70.6449
-	-delta_H	-327.779	kJ/mol	# Calculated enthalpy of reaction	Na4SiO4
+       Na4SiO4 + 4 H+ = SiO2 + 2 H2O + 4 Na+
+        log_k 70.6449
+	-delta_H -327.779 kJ/mol # Calculated enthalpy of reaction Na4SiO4
 #	Enthalpy of formation:	-497.8 kcal/mol
-        -analytic -1.1969e+002 -6.5032e-003 2.6469e+004 4.4626e+001 -6.2007e+005
+        -analytic -1.1969e+2 -6.5032e-3 2.6469e+4 4.4626e+1 -6.2007e+5
 #       -Range:  0-300
 
 Na4UO2(CO3)3
-       Na4UO2(CO3)3 +3.0000 H+  =  + 1.0000 UO2++ + 3.0000 HCO3- + 4.0000 Na+
-        log_k           4.0395
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Na4UO2(CO3)3
+       Na4UO2(CO3)3 + 3 H+ = UO2+2 + 3 HCO3- + 4 Na+
+        log_k 4.0395
+	-delta_H 0 # Not possible to calculate enthalpy of reaction Na4UO2(CO3)3
 #	Enthalpy of formation:	0 kcal/mol
 
 Na6Si2O7
-       Na6Si2O7 +6.0000 H+  =  + 2.0000 SiO2 + 3.0000 H2O + 6.0000 Na+
-        log_k           101.6199
-	-delta_H	-471.951	kJ/mol	# Calculated enthalpy of reaction	Na6Si2O7
+       Na6Si2O7 + 6 H+ = 2 SiO2 + 3 H2O + 6 Na+
+        log_k 101.6199
+	-delta_H -471.951 kJ/mol # Calculated enthalpy of reaction Na6Si2O7
 #	Enthalpy of formation:	-856.3 kcal/mol
-        -analytic -1.0590e+002 4.5576e-003 3.6830e+004 3.8030e+001 -1.0276e+006
+        -analytic -1.059e+2 4.5576e-3 3.683e+4 3.803e+1 -1.0276e+6
 #       -Range:  0-300
 
 NaBr
-       NaBr  =  + 1.0000 Br- + 1.0000 Na+
-        log_k           2.9739
-	-delta_H	-0.741032	kJ/mol	# Calculated enthalpy of reaction	NaBr
+       NaBr = Br- + Na+
+        log_k 2.9739
+	-delta_H -0.741032 kJ/mol # Calculated enthalpy of reaction NaBr
 #	Enthalpy of formation:	-361.062 kJ/mol
-        -analytic -9.3227e+001 -3.2780e-002 2.2910e+003 3.9713e+001 3.5777e+001
+        -analytic -9.3227e+1 -3.278e-2 2.291e+3 3.9713e+1 3.5777e+1
 #       -Range:  0-300
 
 NaBr:2H2O
-       NaBr:2H2O  =  + 1.0000 Br- + 1.0000 Na+ + 2.0000 H2O
-        log_k           2.1040
-	-delta_H	18.4883	kJ/mol	# Calculated enthalpy of reaction	NaBr:2H2O
+       NaBr:2H2O = Br- + Na+ + 2 H2O
+        log_k 2.104
+	-delta_H 18.4883 kJ/mol # Calculated enthalpy of reaction NaBr:2H2O
 #	Enthalpy of formation:	-951.968 kJ/mol
-        -analytic -4.1855e+001 -4.6170e-003 8.3883e+002 1.7182e+001 1.4259e+001
+        -analytic -4.1855e+1 -4.617e-3 8.3883e+2 1.7182e+1 1.4259e+1
 #       -Range:  0-200
 
 NaFeO2
-       NaFeO2 +4.0000 H+  =  + 1.0000 Fe+++ + 1.0000 Na+ + 2.0000 H2O
-        log_k           19.8899
-	-delta_H	-163.339	kJ/mol	# Calculated enthalpy of reaction	NaFeO2
+       NaFeO2 + 4 H+ = Fe+3 + Na+ + 2 H2O
+        log_k 19.8899
+	-delta_H -163.339 kJ/mol # Calculated enthalpy of reaction NaFeO2
 #	Enthalpy of formation:	-698.218 kJ/mol
-        -analytic -7.0047e+001 -9.6226e-003 1.0647e+004 2.3071e+001 1.8082e+002
+        -analytic -7.0047e+1 -9.6226e-3 1.0647e+4 2.3071e+1 1.8082e+2
 #       -Range:  0-200
 
 NaNpO2CO3:3.5H2O
-       NaNpO2CO3:3.5H2O +1.0000 H+  =  + 1.0000 HCO3- + 1.0000 Na+ + 1.0000 NpO2+ + 3.5000 H2O
-        log_k           -1.2342
-	-delta_H	27.0979	kJ/mol	# Calculated enthalpy of reaction	NaNpO2CO3:3.5H2O
+       NaNpO2CO3:3.5H2O + H+ = HCO3- + Na+ + NpO2+ + 3.5 H2O
+        log_k -1.2342
+	-delta_H 27.0979 kJ/mol # Calculated enthalpy of reaction NaNpO2CO3:3.5H2O
 #	Enthalpy of formation:	-2935.76 kJ/mol
-        -analytic -1.4813e+002 -2.7355e-002 3.6537e+003 5.7701e+001 5.7055e+001
+        -analytic -1.4813e+2 -2.7355e-2 3.6537e+3 5.7701e+1 5.7055e+1
 #       -Range:  0-300
 
 NaTcO4
-       NaTcO4  =  + 1.0000 Na+ + 1.0000 TcO4-
-        log_k           1.5208
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	NaTcO4
+       NaTcO4 = Na+ + TcO4-
+        log_k 1.5208
+	-delta_H 0 # Not possible to calculate enthalpy of reaction NaTcO4
 #	Enthalpy of formation:	0 kcal/mol
 
 NaUO3
-       NaUO3 +2.0000 H+  =  + 1.0000 H2O + 1.0000 Na+ + 1.0000 UO2+
-        log_k           8.3371
-	-delta_H	-56.365	kJ/mol	# Calculated enthalpy of reaction	NaUO3
+       NaUO3 + 2 H+ = H2O + Na+ + UO2+
+        log_k 8.3371
+	-delta_H -56.365 kJ/mol # Calculated enthalpy of reaction NaUO3
 #	Enthalpy of formation:	-1494.9 kJ/mol
-        -analytic -3.6363e+001 7.0505e-004 4.5359e+003 1.1828e+001 7.0790e+001
+        -analytic -3.6363e+1 7.0505e-4 4.5359e+3 1.1828e+1 7.079e+1
 #       -Range:  0-300
 
 Nahcolite
-        NaHCO3  =  + 1.0000 HCO3- + 1.0000 Na+
-        log_k           -0.1118
-	-delta_H	17.0247	kJ/mol	# Calculated enthalpy of reaction	Nahcolite
+        NaHCO3 = HCO3- + Na+
+        log_k -0.1118
+	-delta_H 17.0247 kJ/mol # Calculated enthalpy of reaction Nahcolite
 #	Enthalpy of formation:	-226.4 kcal/mol
-        -analytic -2.2282e+002 -5.9693e-002 5.4887e+003 8.9744e+001 8.5712e+001
+        -analytic -2.2282e+2 -5.9693e-2 5.4887e+3 8.9744e+1 8.5712e+1
 #       -Range:  0-300
 
 Nantokite
-        CuCl  =  + 1.0000 Cl- + 1.0000 Cu+
-        log_k           -6.7623
-	-delta_H	41.9296	kJ/mol	# Calculated enthalpy of reaction	Nantokite
+        CuCl = Cl- + Cu+
+        log_k -6.7623
+	-delta_H 41.9296 kJ/mol # Calculated enthalpy of reaction Nantokite
 #	Enthalpy of formation:	-137.329 kJ/mol
-        -analytic -2.2442e+001 -1.1201e-002 -1.8709e+003 1.0221e+001 -3.1763e+001
+        -analytic -2.2442e+1 -1.1201e-2 -1.8709e+3 1.0221e+1 -3.1763e+1
 #       -Range:  0-200
 
 Natrolite
-        Na2Al2Si3O10:2H2O +8.0000 H+  =  + 2.0000 Al+++ + 2.0000 Na+ + 3.0000 SiO2 + 6.0000 H2O
-        log_k           18.5204
-	-delta_H	-186.971	kJ/mol	# Calculated enthalpy of reaction	Natrolite
+        Na2Al2Si3O10:2H2O + 8 H+ = 2 Al+3 + 2 Na+ + 3 SiO2 + 6 H2O
+        log_k 18.5204
+	-delta_H -186.971 kJ/mol # Calculated enthalpy of reaction Natrolite
 #	Enthalpy of formation:	-5718.56 kJ/mol
-        -analytic -2.7712e+001 -2.7963e-003 1.6075e+004 1.5332e+000 -9.5765e+005
+        -analytic -2.7712e+1 -2.7963e-3 1.6075e+4 1.5332e+0 -9.5765e+5
 #       -Range:  0-300
 
 Natron
-        Na2CO3:10H2O +1.0000 H+  =  + 1.0000 HCO3- + 2.0000 Na+ + 10.0000 H2O
-        log_k           9.6102
-	-delta_H	50.4781	kJ/mol	# Calculated enthalpy of reaction	Natron
+        Na2CO3:10H2O + H+ = HCO3- + 2 Na+ + 10 H2O
+        log_k 9.6102
+	-delta_H 50.4781 kJ/mol # Calculated enthalpy of reaction Natron
 #	Enthalpy of formation:	-4079.39 kJ/mol
-        -analytic -1.9981e+002 -2.9247e-002 5.2937e+003 8.0973e+001 8.2662e+001
+        -analytic -1.9981e+2 -2.9247e-2 5.2937e+3 8.0973e+1 8.2662e+1
 #       -Range:  0-300
 
 Natrosilite
-        Na2Si2O5 +2.0000 H+  =  + 1.0000 H2O + 2.0000 Na+ + 2.0000 SiO2
-        log_k           18.1337
-	-delta_H	-51.7686	kJ/mol	# Calculated enthalpy of reaction	Natrosilite
+        Na2Si2O5 + 2 H+ = H2O + 2 Na+ + 2 SiO2
+        log_k 18.1337
+	-delta_H -51.7686 kJ/mol # Calculated enthalpy of reaction Natrosilite
 #	Enthalpy of formation:	-590.36 kcal/mol
-        -analytic -2.7628e+001 1.6865e-002 1.3302e+004 4.2356e+000 -1.2828e+006
+        -analytic -2.7628e+1 1.6865e-2 1.3302e+4 4.2356e+0 -1.2828e+6
 #       -Range:  0-300
 
 Naumannite
-        Ag2Se  =  + 1.0000 Se-- + 2.0000 Ag+
-        log_k           -57.4427
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Naumannite
+        Ag2Se = Se-2 + 2 Ag+
+        log_k -57.4427
+	-delta_H 0 # Not possible to calculate enthalpy of reaction Naumannite
 #	Enthalpy of formation:	-37.441 kJ/mol
-        -analytic -5.3844e+001 -1.0965e-002 -1.4739e+004 1.9842e+001 -2.2998e+002
+        -analytic -5.3844e+1 -1.0965e-2 -1.4739e+4 1.9842e+1 -2.2998e+2
 #       -Range:  0-300
 
 Nd
-       Nd +3.0000 H+ +0.7500 O2  =  + 1.0000 Nd+++ + 1.5000 H2O
-        log_k           182.2233
-	-delta_H	-1116.29	kJ/mol	# Calculated enthalpy of reaction	Nd
+       Nd + 3 H+ + 0.75 O2 = Nd+3 + 1.5 H2O
+        log_k 182.2233
+	-delta_H -1116.29 kJ/mol # Calculated enthalpy of reaction Nd
 #	Enthalpy of formation:	0 kJ/mol
-        -analytic -2.7390e+002 -5.6545e-002 7.1502e+004 9.7969e+001 -8.2482e+005
+        -analytic -2.739e+2 -5.6545e-2 7.1502e+4 9.7969e+1 -8.2482e+5
 #       -Range:  0-300
 
 Nd(OH)3
-       Nd(OH)3 +3.0000 H+  =  + 1.0000 Nd+++ + 3.0000 H2O
-        log_k           18.0852
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Nd(OH)3
+       Nd(OH)3 + 3 H+ = Nd+3 + 3 H2O
+        log_k 18.0852
+	-delta_H 0 # Not possible to calculate enthalpy of reaction Nd(OH)3
 #	Enthalpy of formation:	0 kcal/mol
 
 Nd(OH)3(am)
-       Nd(OH)3 +3.0000 H+  =  + 1.0000 Nd+++ + 3.0000 H2O
-        log_k           20.4852
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Nd(OH)3(am)
+       Nd(OH)3 + 3 H+ = Nd+3 + 3 H2O
+        log_k 20.4852
+	-delta_H 0 # Not possible to calculate enthalpy of reaction Nd(OH)3(am)
 #	Enthalpy of formation:	0 kcal/mol
 
 Nd(OH)3(c)
-       Nd(OH)3 +3.0000 H+  =  + 1.0000 Nd+++ + 3.0000 H2O
-        log_k           15.7852
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Nd(OH)3(c)
+       Nd(OH)3 + 3 H+ = Nd+3 + 3 H2O
+        log_k 15.7852
+	-delta_H 0 # Not possible to calculate enthalpy of reaction Nd(OH)3(c)
 #	Enthalpy of formation:	0 kcal/mol
 
 Nd2(CO3)3
-       Nd2(CO3)3 +3.0000 H+  =  + 2.0000 Nd+++ + 3.0000 HCO3-
-        log_k           -3.6636
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Nd2(CO3)3
+       Nd2(CO3)3 + 3 H+ = 2 Nd+3 + 3 HCO3-
+        log_k -3.6636
+	-delta_H 0 # Not possible to calculate enthalpy of reaction Nd2(CO3)3
 #	Enthalpy of formation:	0 kcal/mol
 
 Nd2O3
-       Nd2O3 +6.0000 H+  =  + 2.0000 Nd+++ + 3.0000 H2O
-        log_k           58.6000
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Nd2O3
+       Nd2O3 + 6 H+ = 2 Nd+3 + 3 H2O
+        log_k 58.6
+	-delta_H 0 # Not possible to calculate enthalpy of reaction Nd2O3
 #	Enthalpy of formation:	0 kcal/mol
 
 NdF3:.5H2O
-       NdF3:.5H2O  =  + 0.5000 H2O + 1.0000 Nd+++ + 3.0000 F-
-        log_k           -18.6000
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	NdF3:.5H2O
+       NdF3:.5H2O = 0.5 H2O + Nd+3 + 3 F-
+        log_k -18.6
+	-delta_H 0 # Not possible to calculate enthalpy of reaction NdF3:.5H2O
 #	Enthalpy of formation:	0 kcal/mol
 
 NdOHCO3
-       NdOHCO3 +2.0000 H+  =  + 1.0000 H2O + 1.0000 HCO3- + 1.0000 Nd+++
-        log_k           2.8239
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	NdOHCO3
+       NdOHCO3 + 2 H+ = H2O + HCO3- + Nd+3
+        log_k 2.8239
+	-delta_H 0 # Not possible to calculate enthalpy of reaction NdOHCO3
 #	Enthalpy of formation:	0 kcal/mol
 
 NdPO4:10H2O
-       NdPO4:10H2O +1.0000 H+  =  + 1.0000 HPO4-- + 1.0000 Nd+++ + 10.0000 H2O
-        log_k           -12.1782
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	NdPO4:10H2O
+       NdPO4:10H2O + H+ = HPO4-2 + Nd+3 + 10 H2O
+        log_k -12.1782
+	-delta_H 0 # Not possible to calculate enthalpy of reaction NdPO4:10H2O
 #	Enthalpy of formation:	0 kcal/mol
 
 Nepheline
-        NaAlSiO4 +4.0000 H+  =  + 1.0000 Al+++ + 1.0000 Na+ + 1.0000 SiO2 + 2.0000 H2O
-        log_k           13.8006
-	-delta_H	-135.068	kJ/mol	# Calculated enthalpy of reaction	Nepheline
+        NaAlSiO4 + 4 H+ = Al+3 + Na+ + SiO2 + 2 H2O
+        log_k 13.8006
+	-delta_H -135.068 kJ/mol # Calculated enthalpy of reaction Nepheline
 #	Enthalpy of formation:	-500.241 kcal/mol
-        -analytic -2.4856e+001 -8.8171e-003 8.5653e+003 6.0904e+000 -2.2786e+005
+        -analytic -2.4856e+1 -8.8171e-3 8.5653e+3 6.0904e+0 -2.2786e+5
 #       -Range:  0-300
 
 Nesquehonite
-        MgCO3:3H2O +1.0000 H+  =  + 1.0000 HCO3- + 1.0000 Mg++ + 3.0000 H2O
-        log_k           4.9955
-	-delta_H	-36.1498	kJ/mol	# Calculated enthalpy of reaction	Nesquehonite
+        MgCO3:3H2O + H+ = HCO3- + Mg+2 + 3 H2O
+        log_k 4.9955
+	-delta_H -36.1498 kJ/mol # Calculated enthalpy of reaction Nesquehonite
 #	Enthalpy of formation:	-472.576 kcal/mol
-        -analytic 1.3771e+002 -6.0397e-002 -3.5049e+004 -1.8831e+001 4.4213e+006
+        -analytic 1.3771e+2 -6.0397e-2 -3.5049e+4 -1.8831e+1 4.4213e+6
 #       -Range:  0-300
 
 Ni
-       Ni +2.0000 H+ +0.5000 O2  =  + 1.0000 H2O + 1.0000 Ni++
-        log_k           50.9914
-	-delta_H	-333.745	kJ/mol	# Calculated enthalpy of reaction	Ni
+       Ni + 2 H+ + 0.5 O2 = H2O + Ni+2
+        log_k 50.9914
+	-delta_H -333.745 kJ/mol # Calculated enthalpy of reaction Ni
 #	Enthalpy of formation:	0 kcal/mol
-        -analytic -5.8308e+001 -2.0133e-002 1.8444e+004 2.1590e+001 2.8781e+002
+        -analytic -5.8308e+1 -2.0133e-2 1.8444e+4 2.159e+1 2.8781e+2
 #       -Range:  0-300
 
 Ni(OH)2
-       Ni(OH)2 +2.0000 H+  =  + 1.0000 Ni++ + 2.0000 H2O
-        log_k           12.7485
-	-delta_H	-95.6523	kJ/mol	# Calculated enthalpy of reaction	Ni(OH)2
+       Ni(OH)2 + 2 H+ = Ni+2 + 2 H2O
+        log_k 12.7485
+	-delta_H -95.6523 kJ/mol # Calculated enthalpy of reaction Ni(OH)2
 #	Enthalpy of formation:	-529.998 kJ/mol
-        -analytic -6.5279e+001 -5.9499e-003 7.3471e+003 2.2290e+001 1.2479e+002
+        -analytic -6.5279e+1 -5.9499e-3 7.3471e+3 2.229e+1 1.2479e+2
 #       -Range:  0-200
 
 Ni2P2O7
-       Ni2P2O7 +1.0000 H2O  =  + 2.0000 HPO4-- + 2.0000 Ni++
-        log_k           -8.8991
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Ni2P2O7
+       Ni2P2O7 + H2O = 2 HPO4-2 + 2 Ni+2
+        log_k -8.8991
+	-delta_H 0 # Not possible to calculate enthalpy of reaction Ni2P2O7
 #	Enthalpy of formation:	0 kcal/mol
 
 Ni2SiO4
-       Ni2SiO4 +4.0000 H+  =  + 1.0000 SiO2 + 2.0000 H2O + 2.0000 Ni++
-        log_k           14.3416
-	-delta_H	-127.629	kJ/mol	# Calculated enthalpy of reaction	Ni2SiO4
+       Ni2SiO4 + 4 H+ = SiO2 + 2 H2O + 2 Ni+2
+        log_k 14.3416
+	-delta_H -127.629 kJ/mol # Calculated enthalpy of reaction Ni2SiO4
 #	Enthalpy of formation:	-341.705 kcal/mol
-        -analytic -4.0414e+001 -1.1194e-002 9.6515e+003 1.2026e+001 -3.6336e+005
+        -analytic -4.0414e+1 -1.1194e-2 9.6515e+3 1.2026e+1 -3.6336e+5
 #       -Range:  0-300
 
 Ni3(PO4)2
-       Ni3(PO4)2 +2.0000 H+  =  + 2.0000 HPO4-- + 3.0000 Ni++
-        log_k           -6.6414
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Ni3(PO4)2
+       Ni3(PO4)2 + 2 H+ = 2 HPO4-2 + 3 Ni+2
+        log_k -6.6414
+	-delta_H 0 # Not possible to calculate enthalpy of reaction Ni3(PO4)2
 #	Enthalpy of formation:	0 kcal/mol
 
 NiCO3
-       NiCO3 +1.0000 H+  =  + 1.0000 HCO3- + 1.0000 Ni++
-        log_k           3.5118
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	NiCO3
+       NiCO3 + H+ = HCO3- + Ni+2
+        log_k 3.5118
+	-delta_H 0 # Not possible to calculate enthalpy of reaction NiCO3
 #	Enthalpy of formation:	0 kcal/mol
 
 NiCl2
-       NiCl2  =  + 1.0000 Ni++ + 2.0000 Cl-
-        log_k           8.6113
-	-delta_H	-82.7969	kJ/mol	# Calculated enthalpy of reaction	NiCl2
+       NiCl2 = Ni+2 + 2 Cl-
+        log_k 8.6113
+	-delta_H -82.7969 kJ/mol # Calculated enthalpy of reaction NiCl2
 #	Enthalpy of formation:	-305.336 kJ/mol
-        -analytic -1.2416e+000 -2.3139e-002 2.6529e+003 3.1696e+000 4.5052e+001
+        -analytic -1.2416e+0 -2.3139e-2 2.6529e+3 3.1696e+0 4.5052e+1
 #       -Range:  0-200
 
 NiCl2:2H2O
-       NiCl2:2H2O  =  + 1.0000 Ni++ + 2.0000 Cl- + 2.0000 H2O
-        log_k           3.9327
-	-delta_H	-37.6746	kJ/mol	# Calculated enthalpy of reaction	NiCl2:2H2O
+       NiCl2:2H2O = Ni+2 + 2 Cl- + 2 H2O
+        log_k 3.9327
+	-delta_H -37.6746 kJ/mol # Calculated enthalpy of reaction NiCl2:2H2O
 #	Enthalpy of formation:	-922.135 kJ/mol
-        -analytic -4.8814e+001 -2.2602e-002 2.5951e+003 2.0518e+001 4.4086e+001
+        -analytic -4.8814e+1 -2.2602e-2 2.5951e+3 2.0518e+1 4.4086e+1
 #       -Range:  0-200
 
 NiCl2:4H2O
-       NiCl2:4H2O  =  + 1.0000 Ni++ + 2.0000 Cl- + 4.0000 H2O
-        log_k           3.8561
-	-delta_H	-15.4373	kJ/mol	# Calculated enthalpy of reaction	NiCl2:4H2O
+       NiCl2:4H2O = Ni+2 + 2 Cl- + 4 H2O
+        log_k 3.8561
+	-delta_H -15.4373 kJ/mol # Calculated enthalpy of reaction NiCl2:4H2O
 #	Enthalpy of formation:	-1516.05 kJ/mol
-        -analytic -1.0545e+002 -2.4691e-002 3.9978e+003 4.1727e+001 6.7926e+001
+        -analytic -1.0545e+2 -2.4691e-2 3.9978e+3 4.1727e+1 6.7926e+1
 #       -Range:  0-200
 
 NiF2
-       NiF2  =  + 1.0000 Ni++ + 2.0000 F-
-        log_k           0.8772
-	-delta_H	-73.1438	kJ/mol	# Calculated enthalpy of reaction	NiF2
+       NiF2 = Ni+2 + 2 F-
+        log_k 0.8772
+	-delta_H -73.1438 kJ/mol # Calculated enthalpy of reaction NiF2
 #	Enthalpy of formation:	-651.525 kJ/mol
-        -analytic -2.5291e+002 -8.4179e-002 9.3429e+003 1.0002e+002 1.4586e+002
+        -analytic -2.5291e+2 -8.4179e-2 9.3429e+3 1.0002e+2 1.4586e+2
 #       -Range:  0-300
 
 NiF2:4H2O
-       NiF2:4H2O  =  + 1.0000 Ni++ + 2.0000 F- + 4.0000 H2O
-        log_k           -4.0588
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	NiF2:4H2O
+       NiF2:4H2O = Ni+2 + 2 F- + 4 H2O
+        log_k -4.0588
+	-delta_H 0 # Not possible to calculate enthalpy of reaction NiF2:4H2O
 #	Enthalpy of formation:	0 kcal/mol
 
 NiSO4
-       NiSO4  =  + 1.0000 Ni++ + 1.0000 SO4--
-        log_k           5.3197
-	-delta_H	-90.5092	kJ/mol	# Calculated enthalpy of reaction	NiSO4
+       NiSO4 = Ni+2 + SO4-2
+        log_k 5.3197
+	-delta_H -90.5092 kJ/mol # Calculated enthalpy of reaction NiSO4
 #	Enthalpy of formation:	-873.066 kJ/mol
-        -analytic -1.8878e+002 -7.6403e-002 7.9412e+003 7.6866e+001 1.2397e+002
+        -analytic -1.8878e+2 -7.6403e-2 7.9412e+3 7.6866e+1 1.2397e+2
 #       -Range:  0-300
 
 NiSO4:6H2O(alpha)
-       NiSO4:6H2O  =  + 1.0000 Ni++ + 1.0000 SO4-- + 6.0000 H2O
-        log_k           -2.0072
-	-delta_H	4.37983	kJ/mol	# Calculated enthalpy of reaction	NiSO4:6H2O(alpha)
+       NiSO4:6H2O = Ni+2 + SO4-2 + 6 H2O
+        log_k -2.0072
+	-delta_H 4.37983 kJ/mol # Calculated enthalpy of reaction NiSO4:6H2O(alpha)
 #	Enthalpy of formation:	-2682.99 kJ/mol
-        -analytic -1.1937e+002 -1.3785e-002 4.1543e+003 4.3454e+001 7.0587e+001
+        -analytic -1.1937e+2 -1.3785e-2 4.1543e+3 4.3454e+1 7.0587e+1
 #       -Range:  0-200
 
 Nickelbischofite
-        NiCl2:6H2O  =  + 1.0000 Ni++ + 2.0000 Cl- + 6.0000 H2O
-        log_k           3.1681
-	-delta_H	0.064088	kJ/mol	# Calculated enthalpy of reaction	Nickelbischofite
+        NiCl2:6H2O = Ni+2 + 2 Cl- + 6 H2O
+        log_k 3.1681
+	-delta_H 0.064088 kJ/mol # Calculated enthalpy of reaction Nickelbischofite
 #	Enthalpy of formation:	-2103.23 kJ/mol
-        -analytic -1.4340e+002 -2.1257e-002 5.1858e+003 5.4759e+001 8.8112e+001
+        -analytic -1.434e+2 -2.1257e-2 5.1858e+3 5.4759e+1 8.8112e+1
 #       -Range:  0-200
 
 Ningyoite
-        CaUP2O8:2H2O +2.0000 H+  =  + 1.0000 Ca++ + 1.0000 U++++ + 2.0000 H2O + 2.0000 HPO4--
-        log_k           -29.7931
-	-delta_H	-36.4769	kJ/mol	# Calculated enthalpy of reaction	Ningyoite
+        CaUP2O8:2H2O + 2 H+ = Ca+2 + U+4 + 2 H2O + 2 HPO4-2
+        log_k -29.7931
+	-delta_H -36.4769 kJ/mol # Calculated enthalpy of reaction Ningyoite
 #	Enthalpy of formation:	-1016.65 kcal/mol
-        -analytic -1.0274e+002 -4.9041e-002 1.7779e+003 3.2973e+001 3.0227e+001
+        -analytic -1.0274e+2 -4.9041e-2 1.7779e+3 3.2973e+1 3.0227e+1
 #       -Range:  0-200
 
 Niter
-        KNO3  =  + 1.0000 K+ + 1.0000 NO3-
-        log_k           -0.2061
-	-delta_H	35.4794	kJ/mol	# Calculated enthalpy of reaction	Niter
+        KNO3 = K+ + NO3-
+        log_k -0.2061
+	-delta_H 35.4794 kJ/mol # Calculated enthalpy of reaction Niter
 #	Enthalpy of formation:	-494.46 kJ/mol
-        -analytic -6.5607e+001 -2.8165e-002 -4.0131e+002 3.0361e+001 -6.2425e+000
+        -analytic -6.5607e+1 -2.8165e-2 -4.0131e+2 3.0361e+1 -6.2425e+0
 #       -Range:  0-300
 
 Nitrobarite
-        Ba(NO3)2  =  + 1.0000 Ba++ + 2.0000 NO3-
-        log_k           -2.4523
-	-delta_H	40.8161	kJ/mol	# Calculated enthalpy of reaction	Nitrobarite
+        Ba(NO3)2 = Ba+2 + 2 NO3-
+        log_k -2.4523
+	-delta_H 40.8161 kJ/mol # Calculated enthalpy of reaction Nitrobarite
 #	Enthalpy of formation:	-992.082 kJ/mol
-        -analytic -1.6179e+002 -6.5831e-002 1.2142e+003 7.0664e+001 1.8995e+001
+        -analytic -1.6179e+2 -6.5831e-2 1.2142e+3 7.0664e+1 1.8995e+1
 #       -Range:  0-300
 
 Nontronite-Ca
-        Ca.165Fe2Al.33Si3.67H2O12 +7.3200 H+  =  + 0.1650 Ca++ + 0.3300 Al+++ + 2.0000 Fe+++ + 3.6700 SiO2 + 4.6600 H2O
-        log_k           -11.5822
-	-delta_H	-38.138	kJ/mol	# Calculated enthalpy of reaction	Nontronite-Ca
+        Ca.165Fe2Al.33Si3.67H2O12 + 7.32 H+ = 0.165 Ca+2 + 0.33 Al+3 + 2 Fe+3 + 3.67 SiO2 + 4.66 H2O
+        log_k -11.5822
+	-delta_H -38.138 kJ/mol # Calculated enthalpy of reaction Nontronite-Ca
 #	Enthalpy of formation:	-1166.7 kcal/mol
-        -analytic 1.6291e+001 4.3557e-003 1.0221e+004 -1.8690e+001 -1.5427e+006
+        -analytic 1.6291e+1 4.3557e-3 1.0221e+4 -1.869e+1 -1.5427e+6
 #       -Range:  0-300
 
 Nontronite-Cs
-        Cs.33Si4Fe1.67Mg.33H2O12 +6.0000 H+  =  + 0.3300 Cs+ + 0.3300 Mg++ + 1.6700 Fe+++ + 4.0000 H2O + 4.0000 SiO2
-        log_k           5.7975
-	-delta_H	-86.6996	kJ/mol	# Calculated enthalpy of reaction	Nontronite-Cs
+        Cs.33Si4Fe1.67Mg.33H2O12 + 6 H+ = 0.33 Cs+ + 0.33 Mg+2 + 1.67 Fe+3 + 4 H2O + 4 SiO2
+        log_k 5.7975
+	-delta_H -86.6996 kJ/mol # Calculated enthalpy of reaction Nontronite-Cs
 #	Enthalpy of formation:	-1168.54 kcal/mol
-        -analytic -1.1646e+001 1.0033e-002 1.7668e+004 -9.0129e+000 -2.0143e+006
+        -analytic -1.1646e+1 1.0033e-2 1.7668e+4 -9.0129e+0 -2.0143e+6
 #       -Range:  0-300
 
 Nontronite-H
-        H.33Fe2Al.33Si3.67H2O12 +6.9900 H+  =  + 0.3300 Al+++ + 2.0000 Fe+++ + 3.6700 SiO2 + 4.6600 H2O
-        log_k           -12.5401
-	-delta_H	-30.452	kJ/mol	# Calculated enthalpy of reaction	Nontronite-H
+        H.33Fe2Al.33Si3.67H2O12 + 6.99 H+ = 0.33 Al+3 + 2 Fe+3 + 3.67 SiO2 + 4.66 H2O
+        log_k -12.5401
+	-delta_H -30.452 kJ/mol # Calculated enthalpy of reaction Nontronite-H
 #	Enthalpy of formation:	-1147.12 kcal/mol
-        -analytic 9.7794e+001 1.4055e-002 4.7440e+003 -4.7272e+001 -1.2103e+006
+        -analytic 9.7794e+1 1.4055e-2 4.744e+3 -4.7272e+1 -1.2103e+6
 #       -Range:  0-300
 
 Nontronite-K
-        K.33Fe2Al.33Si3.67H2O12 +7.3200 H+  =  + 0.3300 Al+++ + 0.3300 K+ + 2.0000 Fe+++ + 3.6700 SiO2 + 4.6600 H2O
-        log_k           -11.8648
-	-delta_H	-26.5822	kJ/mol	# Calculated enthalpy of reaction	Nontronite-K
+        K.33Fe2Al.33Si3.67H2O12 + 7.32 H+ = 0.33 Al+3 + 0.33 K+ + 2 Fe+3 + 3.67 SiO2 + 4.66 H2O
+        log_k -11.8648
+	-delta_H -26.5822 kJ/mol # Calculated enthalpy of reaction Nontronite-K
 #	Enthalpy of formation:	-1167.93 kcal/mol
-        -analytic 1.3630e+001 4.7708e-003 1.0073e+004 -1.7407e+001 -1.5803e+006
+        -analytic 1.363e+1 4.7708e-3 1.0073e+4 -1.7407e+1 -1.5803e+6
 #       -Range:  0-300
 
 Nontronite-Mg
-        Mg.165Fe2Al.33Si3.67H2O12 +7.3200 H+  =  + 0.1650 Mg++ + 0.3300 Al+++ + 2.0000 Fe+++ + 3.6700 SiO2 + 4.6600 H2O
-        log_k           -11.6200
-	-delta_H	-41.1779	kJ/mol	# Calculated enthalpy of reaction	Nontronite-Mg
+        Mg.165Fe2Al.33Si3.67H2O12 + 7.32 H+ = 0.165 Mg+2 + 0.33 Al+3 + 2 Fe+3 + 3.67 SiO2 + 4.66 H2O
+        log_k -11.62
+	-delta_H -41.1779 kJ/mol # Calculated enthalpy of reaction Nontronite-Mg
 #	Enthalpy of formation:	-1162.93 kcal/mol
-        -analytic 5.5961e+001 1.0139e-002 8.0777e+003 -3.3164e+001 -1.4031e+006
+        -analytic 5.5961e+1 1.0139e-2 8.0777e+3 -3.3164e+1 -1.4031e+6
 #       -Range:  0-300
 
 Nontronite-Na
-        Na.33Fe2Al.33Si3.67H2O12 +7.3200 H+  =  + 0.3300 Al+++ + 0.3300 Na+ + 2.0000 Fe+++ + 3.6700 SiO2 + 4.6600 H2O
-        log_k           -11.5263
-	-delta_H	-31.5687	kJ/mol	# Calculated enthalpy of reaction	Nontronite-Na
+        Na.33Fe2Al.33Si3.67H2O12 + 7.32 H+ = 0.33 Al+3 + 0.33 Na+ + 2 Fe+3 + 3.67 SiO2 + 4.66 H2O
+        log_k -11.5263
+	-delta_H -31.5687 kJ/mol # Calculated enthalpy of reaction Nontronite-Na
 #	Enthalpy of formation:	-1165.8 kcal/mol
-        -analytic 6.7915e+001 1.2851e-002 7.1218e+003 -3.7112e+001 -1.3758e+006
+        -analytic 6.7915e+1 1.2851e-2 7.1218e+3 -3.7112e+1 -1.3758e+6
 #       -Range:  0-300
 
 Np
-       Np +4.0000 H+ +1.0000 O2  =  + 1.0000 Np++++ + 2.0000 H2O
-        log_k           174.1077
-	-delta_H	-1115.54	kJ/mol	# Calculated enthalpy of reaction	Np
+       Np + 4 H+ + O2 = Np+4 + 2 H2O
+        log_k 174.1077
+	-delta_H -1115.54 kJ/mol # Calculated enthalpy of reaction Np
 #	Enthalpy of formation:	0 kJ/mol
-        -analytic -3.2136e+001 -1.4340e-002 5.7853e+004 6.6512e+000 9.0275e+002
+        -analytic -3.2136e+1 -1.434e-2 5.7853e+4 6.6512e+0 9.0275e+2
 #       -Range:  0-300
 
 Np(HPO4)2
-       Np(HPO4)2  =  + 1.0000 Np++++ + 2.0000 HPO4--
-        log_k           -30.9786
-	-delta_H	-18.6219	kJ/mol	# Calculated enthalpy of reaction	Np(HPO4)2
+       Np(HPO4)2 = Np+4 + 2 HPO4-2
+        log_k -30.9786
+	-delta_H -18.6219 kJ/mol # Calculated enthalpy of reaction Np(HPO4)2
 #	Enthalpy of formation:	-3121.54 kJ/mol
-        -analytic -3.6627e+002 -1.3955e-001 7.1370e+003 1.4261e+002 1.1147e+002
+        -analytic -3.6627e+2 -1.3955e-1 7.137e+3 1.4261e+2 1.1147e+2
 #       -Range:  0-300
 
 Np(OH)4
-       Np(OH)4 +4.0000 H+  =  + 1.0000 Np++++ + 4.0000 H2O
-        log_k           0.8103
-	-delta_H	-78.4963	kJ/mol	# Calculated enthalpy of reaction	Np(OH)4
+       Np(OH)4 + 4 H+ = Np+4 + 4 H2O
+        log_k 0.8103
+	-delta_H -78.4963 kJ/mol # Calculated enthalpy of reaction Np(OH)4
 #	Enthalpy of formation:	-1620.86 kJ/mol
-        -analytic -9.5122e+001 -1.0532e-002 7.1132e+003 3.0398e+001 1.1102e+002
+        -analytic -9.5122e+1 -1.0532e-2 7.1132e+3 3.0398e+1 1.1102e+2
 #       -Range:  0-300
 
 Np2O5
-       Np2O5 +2.0000 H+  =  + 1.0000 H2O + 2.0000 NpO2+
-        log_k           9.5000
-	-delta_H	-94.4576	kJ/mol	# Calculated enthalpy of reaction	Np2O5
+       Np2O5 + 2 H+ = H2O + 2 NpO2+
+        log_k 9.5
+	-delta_H -94.4576 kJ/mol # Calculated enthalpy of reaction Np2O5
 #	Enthalpy of formation:	-513.232 kcal/mol
-        -analytic 5.9974e+003 1.4553e+000 -1.7396e+005 -2.3595e+003 -2.9689e+003
+        -analytic 5.9974e+3 1.4553e+0 -1.7396e+5 -2.3595e+3 -2.9689e+3
 #       -Range: 25-150
 
 NpO2
-       NpO2 +4.0000 H+  =  + 1.0000 Np++++ + 2.0000 H2O
-        log_k           -7.8026
-	-delta_H	-53.6087	kJ/mol	# Calculated enthalpy of reaction	NpO2
+       NpO2 + 4 H+ = Np+4 + 2 H2O
+        log_k -7.8026
+	-delta_H -53.6087 kJ/mol # Calculated enthalpy of reaction NpO2
 #	Enthalpy of formation:	-1074.07 kJ/mol
-        -analytic -7.0053e+001 -1.1017e-002 4.4742e+003 2.0421e+001 6.9836e+001
+        -analytic -7.0053e+1 -1.1017e-2 4.4742e+3 2.0421e+1 6.9836e+1
 #       -Range:  0-300
 
 NpO2(OH)2
-       NpO2(OH)2 +2.0000 H+  =  + 1.0000 NpO2++ + 2.0000 H2O
-        log_k           5.9851
-	-delta_H	-54.9977	kJ/mol	# Calculated enthalpy of reaction	NpO2(OH)2
+       NpO2(OH)2 + 2 H+ = NpO2+2 + 2 H2O
+        log_k 5.9851
+	-delta_H -54.9977 kJ/mol # Calculated enthalpy of reaction NpO2(OH)2
 #	Enthalpy of formation:	-1377.16 kJ/mol
-        -analytic -2.7351e+001 -1.5987e-003 3.8301e+003 8.4735e+000 5.9773e+001
+        -analytic -2.7351e+1 -1.5987e-3 3.8301e+3 8.4735e+0 5.9773e+1
 #       -Range:  0-300
 
 NpO2OH(am)
-       NpO2OH +1.0000 H+  =  + 1.0000 H2O + 1.0000 NpO2+
-        log_k           4.2364
-	-delta_H	-39.6673	kJ/mol	# Calculated enthalpy of reaction	NpO2OH(am)
+       NpO2OH + H+ = H2O + NpO2+
+        log_k 4.2364
+	-delta_H -39.6673 kJ/mol # Calculated enthalpy of reaction NpO2OH(am)
 #	Enthalpy of formation:	-1224.16 kJ/mol
-        -analytic -3.8824e+000 6.7122e-003 2.5390e+003 -9.7040e-001 3.9619e+001
+        -analytic -3.8824e+0 6.7122e-3 2.539e+3 -9.704e-1 3.9619e+1
 #       -Range:  0-300
 
 Okenite
-        CaSi2O4(OH)2:H2O +2.0000 H+  =  + 1.0000 Ca++ + 2.0000 SiO2 + 3.0000 H2O
-        log_k           10.3816
-	-delta_H	-19.4974	kJ/mol	# Calculated enthalpy of reaction	Okenite
+        CaSi2O4(OH)2:H2O + 2 H+ = Ca+2 + 2 SiO2 + 3 H2O
+        log_k 10.3816
+	-delta_H -19.4974 kJ/mol # Calculated enthalpy of reaction Okenite
 #	Enthalpy of formation:	-749.641 kcal/mol
-        -analytic -7.7353e+001 1.5091e-002 1.3023e+004 2.1337e+001 -1.1831e+006
+        -analytic -7.7353e+1 1.5091e-2 1.3023e+4 2.1337e+1 -1.1831e+6
 #       -Range:  0-300
 
 Orpiment
-        As2S3 +6.0000 H2O  =  + 2.0000 H2AsO3- + 3.0000 HS- + 5.0000 H+
-        log_k           -79.4159
-	-delta_H	406.539	kJ/mol	# Calculated enthalpy of reaction	Orpiment
+        As2S3 + 6 H2O = 2 H2AsO3- + 3 HS- + 5 H+
+        log_k -79.4159
+	-delta_H 406.539 kJ/mol # Calculated enthalpy of reaction Orpiment
 #	Enthalpy of formation:	-169.423 kJ/mol
-        -analytic -3.3964e+002 -1.4977e-001 -1.5711e+004 1.4448e+002 -2.4505e+002
+        -analytic -3.3964e+2 -1.4977e-1 -1.5711e+4 1.4448e+2 -2.4505e+2
 #       -Range:  0-300
 
 Otavite
-        CdCO3 +1.0000 H+  =  + 1.0000 Cd++ + 1.0000 HCO3-
-        log_k           -1.7712
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Otavite
+        CdCO3 + H+ = Cd+2 + HCO3-
+        log_k -1.7712
+	-delta_H 0 # Not possible to calculate enthalpy of reaction Otavite
 #	Enthalpy of formation:	0 kcal/mol
 
 Ottemannite
-        Sn2S3 +3.0000 H+  =  + 1.0000 Sn++ + 1.0000 Sn++++ + 3.0000 HS-
-        log_k           -46.2679
-	-delta_H	236.727	kJ/mol	# Calculated enthalpy of reaction	Ottemannite
+        Sn2S3 + 3 H+ = Sn+2 + Sn+4 + 3 HS-
+        log_k -46.2679
+	-delta_H 236.727 kJ/mol # Calculated enthalpy of reaction Ottemannite
 #	Enthalpy of formation:	-63 kcal/mol
-        -analytic -6.2863e+001 -5.9171e-002 -1.3469e+004 3.2092e+001 -2.2870e+002
+        -analytic -6.2863e+1 -5.9171e-2 -1.3469e+4 3.2092e+1 -2.287e+2
 #       -Range:  0-200
 
 Oxychloride-Mg
-        Mg2Cl(OH)3:4H2O +3.0000 H+  =  + 1.0000 Cl- + 2.0000 Mg++ + 7.0000 H2O
-        log_k           25.8319
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Oxychloride-Mg
+        Mg2Cl(OH)3:4H2O + 3 H+ = Cl- + 2 Mg+2 + 7 H2O
+        log_k 25.8319
+	-delta_H 0 # Not possible to calculate enthalpy of reaction Oxychloride-Mg
 #	Enthalpy of formation:	0 kcal/mol
 
 P
-       P +1.5000 H2O +1.2500 O2  =  + 1.0000 HPO4-- + 2.0000 H+
-        log_k           132.1032
-	-delta_H	-848.157	kJ/mol	# Calculated enthalpy of reaction	P
+       P + 1.5 H2O + 1.25 O2 = HPO4-2 + 2 H+
+        log_k 132.1032
+	-delta_H -848.157 kJ/mol # Calculated enthalpy of reaction P
 #	Enthalpy of formation:	0 kJ/mol
-        -analytic -9.2727e+001 -6.8342e-002 4.3465e+004 4.0156e+001 6.7826e+002
+        -analytic -9.2727e+1 -6.8342e-2 4.3465e+4 4.0156e+1 6.7826e+2
 #       -Range:  0-300
 
 Paragonite
-        NaAl3Si3O10(OH)2 +10.0000 H+  =  + 1.0000 Na+ + 3.0000 Al+++ + 3.0000 SiO2 + 6.0000 H2O
-        log_k           17.5220
-	-delta_H	-275.056	kJ/mol	# Calculated enthalpy of reaction	Paragonite
+        NaAl3Si3O10(OH)2 + 10 H+ = Na+ + 3 Al+3 + 3 SiO2 + 6 H2O
+        log_k 17.522
+	-delta_H -275.056 kJ/mol # Calculated enthalpy of reaction Paragonite
 #	Enthalpy of formation:	-1416.96 kcal/mol
-        -analytic 3.5507e+001 -1.0720e-002 1.3519e+004 -2.2283e+001 -4.5657e+005
+        -analytic 3.5507e+1 -1.072e-2 1.3519e+4 -2.2283e+1 -4.5657e+5
 #       -Range:  0-300
 
 Paralaurionite
-        PbClOH +1.0000 H+  =  + 1.0000 Cl- + 1.0000 H2O + 1.0000 Pb++
-        log_k           0.2035
-	-delta_H	8.41948	kJ/mol	# Calculated enthalpy of reaction	Paralaurionite
+        PbClOH + H+ = Cl- + H2O + Pb+2
+        log_k 0.2035
+	-delta_H 8.41948 kJ/mol # Calculated enthalpy of reaction Paralaurionite
 #	Enthalpy of formation:	-460.417 kJ/mol
-        -analytic -1.1245e+001 -1.0520e-002 -5.3551e+002 6.6175e+000 -9.0896e+000
+        -analytic -1.1245e+1 -1.052e-2 -5.3551e+2 6.6175e+0 -9.0896e+0
 #       -Range:  0-200
 
 Pargasite
-        NaCa2Al3Mg4Si6O22(OH)2 +22.0000 H+  =  + 1.0000 Na+ + 2.0000 Ca++ + 3.0000 Al+++ + 4.0000 Mg++ + 6.0000 SiO2 + 12.0000 H2O
-        log_k           101.9939
-	-delta_H	-880.205	kJ/mol	# Calculated enthalpy of reaction	Pargasite
+        NaCa2Al3Mg4Si6O22(OH)2 + 22 H+ = Na+ + 2 Ca+2 + 3 Al+3 + 4 Mg+2 + 6 SiO2 + 12 H2O
+        log_k 101.9939
+	-delta_H -880.205 kJ/mol # Calculated enthalpy of reaction Pargasite
 #	Enthalpy of formation:	-3016.62 kcal/mol
-        -analytic -6.7889e+001 -3.7817e-002 5.0493e+004 9.2705e+000 -1.0163e+006
+        -analytic -6.7889e+1 -3.7817e-2 5.0493e+4 9.2705e+0 -1.0163e+6
 #       -Range:  0-300
 
 Parsonsite
-        Pb2UO2(PO4)2:2H2O +2.0000 H+  =  + 1.0000 UO2++ + 2.0000 H2O + 2.0000 HPO4-- + 2.0000 Pb++
-        log_k           -27.7911
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Parsonsite
+        Pb2UO2(PO4)2:2H2O + 2 H+ = UO2+2 + 2 H2O + 2 HPO4-2 + 2 Pb+2
+        log_k -27.7911
+	-delta_H 0 # Not possible to calculate enthalpy of reaction Parsonsite
 #	Enthalpy of formation:	0 kcal/mol
 
 Pb
-       Pb +2.0000 H+ +0.5000 O2  =  + 1.0000 H2O + 1.0000 Pb++
-        log_k           47.1871
-	-delta_H	-278.851	kJ/mol	# Calculated enthalpy of reaction	Pb
+       Pb + 2 H+ + 0.5 O2 = H2O + Pb+2
+        log_k 47.1871
+	-delta_H -278.851 kJ/mol # Calculated enthalpy of reaction Pb
 #	Enthalpy of formation:	0 kJ/mol
-        -analytic -3.1784e+001 -1.4816e-002 1.4984e+004 1.3383e+001 2.3381e+002
+        -analytic -3.1784e+1 -1.4816e-2 1.4984e+4 1.3383e+1 2.3381e+2
 #       -Range:  0-300
 
 Pb(H2PO4)2
-       Pb(H2PO4)2  =  + 1.0000 Pb++ + 2.0000 H+ + 2.0000 HPO4--
-        log_k           -9.8400
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Pb(H2PO4)2
+       Pb(H2PO4)2 = Pb+2 + 2 H+ + 2 HPO4-2
+        log_k -9.84
+	-delta_H 0 # Not possible to calculate enthalpy of reaction Pb(H2PO4)2
 #	Enthalpy of formation:	0 kcal/mol
 
 Pb(IO3)2
-       Pb(IO3)2  =  + 1.0000 Pb++ + 2.0000 IO3-
-        log_k           -12.5173
-	-delta_H	53.7783	kJ/mol	# Calculated enthalpy of reaction	Pb(IO3)2
+       Pb(IO3)2 = Pb+2 + 2 IO3-
+        log_k -12.5173
+	-delta_H 53.7783 kJ/mol # Calculated enthalpy of reaction Pb(IO3)2
 #	Enthalpy of formation:	-495.525 kJ/mol
-        -analytic -5.3573e+000 -1.4164e-002 -3.6236e+003 3.7209e+000 -6.1532e+001
+        -analytic -5.3573e+0 -1.4164e-2 -3.6236e+3 3.7209e+0 -6.1532e+1
 #       -Range:  0-200
 
 Pb(N3)2(mono)
-       Pb(N3)2  =  + 1.0000 Pb++ + 2.0000 N3-
-        log_k           -8.3583
-	-delta_H	72.9495	kJ/mol	# Calculated enthalpy of reaction	Pb(N3)2(mono)
+       Pb(N3)2 = Pb+2 + 2 N3-
+        log_k -8.3583
+	-delta_H 72.9495 kJ/mol # Calculated enthalpy of reaction Pb(N3)2(mono)
 #	Enthalpy of formation:	478.251 kJ/mol
-        -analytic 6.0051e+001 -1.1168e-002 -7.0041e+003 -1.6812e+001 -1.1896e+002
+        -analytic 6.0051e+1 -1.1168e-2 -7.0041e+3 -1.6812e+1 -1.1896e+2
 #       -Range:  0-200
 
 Pb(N3)2(orth)
-       Pb(N3)2  =  + 1.0000 Pb++ + 2.0000 N3-
-        log_k           -8.7963
-	-delta_H	75.0615	kJ/mol	# Calculated enthalpy of reaction	Pb(N3)2(orth)
+       Pb(N3)2 = Pb+2 + 2 N3-
+        log_k -8.7963
+	-delta_H 75.0615 kJ/mol # Calculated enthalpy of reaction Pb(N3)2(orth)
 #	Enthalpy of formation:	476.139 kJ/mol
-        -analytic 5.9779e+001 -1.1215e-002 -7.1081e+003 -1.6732e+001 -1.2073e+002
+        -analytic 5.9779e+1 -1.1215e-2 -7.1081e+3 -1.6732e+1 -1.2073e+2
 #       -Range:  0-200
 
 Pb(Thiocyanate)2
-       Pb(Thiocyanate)2  =  + 1.0000 Pb++ + 2.0000 Thiocyanate-
-        log_k           -0.0910
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Pb(Thiocyanate)2
+       Pb(Thiocyanate)2 = Pb+2 + 2 Thiocyanate-
+        log_k -0.091
+	-delta_H 0 # Not possible to calculate enthalpy of reaction Pb(Thiocyanate)2
 #	Enthalpy of formation:	151.212 kJ/mol
-        -analytic 7.4247e+000 -1.6226e-002 0.0000e+000 0.0000e+000 -2.3938e+005
+        -analytic 7.4247e+0 -1.6226e-2 0e+0 0e+0 -2.3938e+5
 #       -Range:  0-200
 
 Pb2Cl2CO3
-       Pb2Cl2CO3 +1.0000 H+  =  + 1.0000 HCO3- + 2.0000 Cl- + 2.0000 Pb++
-        log_k           -9.6180
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Pb2Cl2CO3
+       Pb2Cl2CO3 + H+ = HCO3- + 2 Cl- + 2 Pb+2
+        log_k -9.618
+	-delta_H 0 # Not possible to calculate enthalpy of reaction Pb2Cl2CO3
 #	Enthalpy of formation:	0 kcal/mol
 
 Pb2Cl5NH4
-       Pb2Cl5NH4  =  + 1.0000 H+ + 1.0000 NH3 + 2.0000 Pb++ + 5.0000 Cl-
-        log_k           -19.6100
-	-delta_H	119.617	kJ/mol	# Calculated enthalpy of reaction	Pb2Cl5NH4
+       Pb2Cl5NH4 = H+ + NH3 + 2 Pb+2 + 5 Cl-
+        log_k -19.61
+	-delta_H 119.617 kJ/mol # Calculated enthalpy of reaction Pb2Cl5NH4
 #	Enthalpy of formation:	-1034.51 kJ/mol
-        -analytic 1.3149e+001 -4.8598e-002 -9.8473e+003 5.9552e+000 -1.6723e+002
+        -analytic 1.3149e+1 -4.8598e-2 -9.8473e+3 5.9552e+0 -1.6723e+2
 #       -Range:  0-200
 
 Pb2O(N3)2
-       Pb2O(N3)2 +2.0000 H+  =  + 1.0000 H2O + 2.0000 N3- + 2.0000 Pb++
-        log_k           -13.7066
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Pb2O(N3)2
+       Pb2O(N3)2 + 2 H+ = H2O + 2 N3- + 2 Pb+2
+        log_k -13.7066
+	-delta_H 0 # Not possible to calculate enthalpy of reaction Pb2O(N3)2
 #	Enthalpy of formation:	0 kcal/mol
 
 Pb2SiO4
-       Pb2SiO4 +4.0000 H+  =  + 1.0000 SiO2 + 2.0000 H2O + 2.0000 Pb++
-        log_k           18.0370
-	-delta_H	-83.9883	kJ/mol	# Calculated enthalpy of reaction	Pb2SiO4
+       Pb2SiO4 + 4 H+ = SiO2 + 2 H2O + 2 Pb+2
+        log_k 18.037
+	-delta_H -83.9883 kJ/mol # Calculated enthalpy of reaction Pb2SiO4
 #	Enthalpy of formation:	-1363.55 kJ/mol
-        -analytic 2.7287e+002 6.3875e-002 -3.7001e+003 -1.0568e+002 -6.2927e+001
+        -analytic 2.7287e+2 6.3875e-2 -3.7001e+3 -1.0568e+2 -6.2927e+1
 #       -Range:  0-200
 
 Pb3(PO4)2
-       Pb3(PO4)2 +2.0000 H+  =  + 2.0000 HPO4-- + 3.0000 Pb++
-        log_k           -19.9744
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Pb3(PO4)2
+       Pb3(PO4)2 + 2 H+ = 2 HPO4-2 + 3 Pb+2
+        log_k -19.9744
+	-delta_H 0 # Not possible to calculate enthalpy of reaction Pb3(PO4)2
 #	Enthalpy of formation:	0 kcal/mol
 
 Pb3SO6
-       Pb3SO6 +4.0000 H+  =  + 1.0000 SO4-- + 2.0000 H2O + 3.0000 Pb++
-        log_k           10.5981
-	-delta_H	-79.3438	kJ/mol	# Calculated enthalpy of reaction	Pb3SO6
+       Pb3SO6 + 4 H+ = SO4-2 + 2 H2O + 3 Pb+2
+        log_k 10.5981
+	-delta_H -79.3438 kJ/mol # Calculated enthalpy of reaction Pb3SO6
 #	Enthalpy of formation:	-1399.17 kJ/mol
-        -analytic -5.3308e+000 -1.8639e-002 3.0245e+003 4.5760e+000 5.1362e+001
+        -analytic -5.3308e+0 -1.8639e-2 3.0245e+3 4.576e+0 5.1362e+1
 #       -Range:  0-200
 
 Pb4Cl2(OH)6
-       Pb4Cl2(OH)6 +6.0000 H+  =  + 2.0000 Cl- + 4.0000 Pb++ + 6.0000 H2O
-        log_k           17.2793
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Pb4Cl2(OH)6
+       Pb4Cl2(OH)6 + 6 H+ = 2 Cl- + 4 Pb+2 + 6 H2O
+        log_k 17.2793
+	-delta_H 0 # Not possible to calculate enthalpy of reaction Pb4Cl2(OH)6
 #	Enthalpy of formation:	0 kcal/mol
 
 Pb4O(PO4)2
-       Pb4O(PO4)2 +4.0000 H+  =  + 1.0000 H2O + 2.0000 HPO4-- + 4.0000 Pb++
-        log_k           -12.5727
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Pb4O(PO4)2
+       Pb4O(PO4)2 + 4 H+ = H2O + 2 HPO4-2 + 4 Pb+2
+        log_k -12.5727
+	-delta_H 0 # Not possible to calculate enthalpy of reaction Pb4O(PO4)2
 #	Enthalpy of formation:	0 kcal/mol
 
 Pb4SO7
-       Pb4SO7 +6.0000 H+  =  + 1.0000 SO4-- + 3.0000 H2O + 4.0000 Pb++
-        log_k           21.7354
-	-delta_H	-136.566	kJ/mol	# Calculated enthalpy of reaction	Pb4SO7
+       Pb4SO7 + 6 H+ = SO4-2 + 3 H2O + 4 Pb+2
+        log_k 21.7354
+	-delta_H -136.566 kJ/mol # Calculated enthalpy of reaction Pb4SO7
 #	Enthalpy of formation:	-1626.87 kJ/mol
-        -analytic -2.6884e+001 -2.1429e-002 6.8390e+003 1.2951e+001 1.1614e+002
+        -analytic -2.6884e+1 -2.1429e-2 6.839e+3 1.2951e+1 1.1614e+2
 #       -Range:  0-200
 
 PbBr2
-       PbBr2  =  + 1.0000 Pb++ + 2.0000 Br-
-        log_k           -5.2413
-	-delta_H	36.3838	kJ/mol	# Calculated enthalpy of reaction	PbBr2
+       PbBr2 = Pb+2 + 2 Br-
+        log_k -5.2413
+	-delta_H 36.3838 kJ/mol # Calculated enthalpy of reaction PbBr2
 #	Enthalpy of formation:	-278.47 kJ/mol
-        -analytic 3.0977e+001 -1.6567e-002 -4.2879e+003 -6.8329e+000 -7.2825e+001
+        -analytic 3.0977e+1 -1.6567e-2 -4.2879e+3 -6.8329e+0 -7.2825e+1
 #       -Range:  0-200
 
 PbBrF
-       PbBrF  =  + 1.0000 Br- + 1.0000 F- + 1.0000 Pb++
-        log_k           -8.0418
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	PbBrF
+       PbBrF = Br- + F- + Pb+2
+        log_k -8.0418
+	-delta_H 0 # Not possible to calculate enthalpy of reaction PbBrF
 #	Enthalpy of formation:	0 kcal/mol
 
 PbCO3.PbO
-       PbCO3.PbO +3.0000 H+  =  + 1.0000 H2O + 1.0000 HCO3- + 2.0000 Pb++
-        log_k           9.6711
-	-delta_H	-55.4286	kJ/mol	# Calculated enthalpy of reaction	PbCO3.PbO
+       PbCO3PbO + 3 H+ = H2O + HCO3- + 2 Pb+2
+        log_k 9.6711
+	-delta_H -55.4286 kJ/mol # Calculated enthalpy of reaction PbCO3.PbO
 #	Enthalpy of formation:	-918.502 kJ/mol
-        -analytic -4.2160e+001 -1.4124e-002 3.8661e+003 1.7404e+001 6.5667e+001
+        -analytic -4.216e+1 -1.4124e-2 3.8661e+3 1.7404e+1 6.5667e+1
 #       -Range:  0-200
 
 PbF2
-       PbF2  =  + 1.0000 Pb++ + 2.0000 F-
-        log_k           -5.2047
-	-delta_H	-5.83772	kJ/mol	# Calculated enthalpy of reaction	PbF2
+       PbF2 = Pb+2 + 2 F-
+        log_k -5.2047
+	-delta_H -5.83772 kJ/mol # Calculated enthalpy of reaction PbF2
 #	Enthalpy of formation:	-663.937 kJ/mol
-        -analytic -2.2712e+002 -7.9552e-002 5.2198e+003 9.2173e+001 8.1516e+001
+        -analytic -2.2712e+2 -7.9552e-2 5.2198e+3 9.2173e+1 8.1516e+1
 #       -Range:  0-300
 
 PbFCl
-       PbFCl  =  + 1.0000 Cl- + 1.0000 F- + 1.0000 Pb++
-        log_k           -8.9820
-	-delta_H	33.1852	kJ/mol	# Calculated enthalpy of reaction	PbFCl
+       PbFCl = Cl- + F- + Pb+2
+        log_k -8.982
+	-delta_H 33.1852 kJ/mol # Calculated enthalpy of reaction PbFCl
 #	Enthalpy of formation:	-534.692 kJ/mol
-        -analytic 6.1688e+000 -2.0732e-002 -3.4666e+003 1.0697e+000 -5.8869e+001
+        -analytic 6.1688e+0 -2.0732e-2 -3.4666e+3 1.0697e+0 -5.8869e+1
 #       -Range:  0-200
 
 PbHPO4
-       PbHPO4  =  + 1.0000 HPO4-- + 1.0000 Pb++
-        log_k           -15.7275
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	PbHPO4
+       PbHPO4 = HPO4-2 + Pb+2
+        log_k -15.7275
+	-delta_H 0 # Not possible to calculate enthalpy of reaction PbHPO4
 #	Enthalpy of formation:	0 kcal/mol
 
 PbI2
-       PbI2  =  + 1.0000 Pb++ + 2.0000 I-
-        log_k           -8.0418
-	-delta_H	62.5717	kJ/mol	# Calculated enthalpy of reaction	PbI2
+       PbI2 = Pb+2 + 2 I-
+        log_k -8.0418
+	-delta_H 62.5717 kJ/mol # Calculated enthalpy of reaction PbI2
 #	Enthalpy of formation:	-175.456 kJ/mol
-        -analytic 1.5277e+001 -2.0582e-002 -5.1256e+003 0.0000e+000 0.0000e+000
+        -analytic 1.5277e+1 -2.0582e-2 -5.1256e+3 0e+0 0e+0
 #       -Range:  0-200
 
 PbSO4(NH3)2
-       PbSO4(NH3)2  =  + 1.0000 Pb++ + 1.0000 SO4-- + 2.0000 NH3
-        log_k           -2.0213
-	-delta_H	28.284	kJ/mol	# Calculated enthalpy of reaction	PbSO4(NH3)2
+       PbSO4(NH3)2 = Pb+2 + SO4-2 + 2 NH3
+        log_k -2.0213
+	-delta_H 28.284 kJ/mol # Calculated enthalpy of reaction PbSO4(NH3)2
 #	Enthalpy of formation:	-1099.64 kJ/mol
-        -analytic 3.5718e-001 -1.0192e-002 -2.0095e+003 2.9853e+000 -3.4124e+001
+        -analytic 3.5718e-1 -1.0192e-2 -2.0095e+3 2.9853e+0 -3.4124e+1
 #       -Range:  0-200
 
 PbSO4(NH3)4
-       PbSO4(NH3)4  =  + 1.0000 Pb++ + 1.0000 SO4-- + 4.0000 NH3
-        log_k           1.5024
-	-delta_H	31.155	kJ/mol	# Calculated enthalpy of reaction	PbSO4(NH3)4
+       PbSO4(NH3)4 = Pb+2 + SO4-2 + 4 NH3
+        log_k 1.5024
+	-delta_H 31.155 kJ/mol # Calculated enthalpy of reaction PbSO4(NH3)4
 #	Enthalpy of formation:	-1265.18 kJ/mol
-        -analytic -4.1080e+001 -7.2307e-003 6.6637e+001 1.7984e+001 1.1460e+000
+        -analytic -4.108e+1 -7.2307e-3 6.6637e+1 1.7984e+1 1.146e+0
 #       -Range:  0-200
 
 PbSeO4
-       PbSeO4  =  + 1.0000 Pb++ + 1.0000 SeO4--
-        log_k           -6.9372
-	-delta_H	10.8967	kJ/mol	# Calculated enthalpy of reaction	PbSeO4
+       PbSeO4 = Pb+2 + SeO4-2
+        log_k -6.9372
+	-delta_H 10.8967 kJ/mol # Calculated enthalpy of reaction PbSeO4
 #	Enthalpy of formation:	-609.125 kJ/mol
-        -analytic 3.1292e+001 -1.4192e-002 -3.0980e+003 -9.5448e+000 -5.2618e+001
+        -analytic 3.1292e+1 -1.4192e-2 -3.098e+3 -9.5448e+0 -5.2618e+1
 #       -Range:  0-200
 
 Pd
-       Pd +2.0000 H+ +0.5000 O2  =  + 1.0000 H2O + 1.0000 Pd++
-        log_k           12.0688
-	-delta_H	-103.709	kJ/mol	# Calculated enthalpy of reaction	Pd
+       Pd + 2 H+ + 0.5 O2 = H2O + Pd+2
+        log_k 12.0688
+	-delta_H -103.709 kJ/mol # Calculated enthalpy of reaction Pd
 #	Enthalpy of formation:	0 kcal/mol
-        -analytic -6.2530e+001 -1.9774e-002 6.7013e+003 2.3441e+001 1.0459e+002
+        -analytic -6.253e+1 -1.9774e-2 6.7013e+3 2.3441e+1 1.0459e+2
 #       -Range:  0-300
 
 PdO
-       PdO +2.0000 H+  =  + 1.0000 H2O + 1.0000 Pd++
-        log_k           0.0643
-	-delta_H	-24.422	kJ/mol	# Calculated enthalpy of reaction	PdO
+       PdO + 2 H+ = H2O + Pd+2
+        log_k 0.0643
+	-delta_H -24.422 kJ/mol # Calculated enthalpy of reaction PdO
 #	Enthalpy of formation:	-20.4 kcal/mol
-        -analytic -8.8921e+001 -1.9031e-002 3.8537e+003 3.3028e+001 6.0159e+001
+        -analytic -8.8921e+1 -1.9031e-2 3.8537e+3 3.3028e+1 6.0159e+1
 #       -Range:  0-300
 
 Penroseite
-        NiSe2 +1.0000 H2O  =  + 0.5000 O2 + 1.0000 Ni++ + 2.0000 H+ + 2.0000 Se--
-        log_k           -98.8004
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Penroseite
+        NiSe2 + H2O = 0.5 O2 + Ni+2 + 2 H+ + 2 Se-2
+        log_k -98.8004
+	-delta_H 0 # Not possible to calculate enthalpy of reaction Penroseite
 #	Enthalpy of formation:	-26 kcal/mol
-        -analytic -4.7339e+001 -1.2035e-002 -2.3589e+004 1.2624e+001 -3.6808e+002
+        -analytic -4.7339e+1 -1.2035e-2 -2.3589e+4 1.2624e+1 -3.6808e+2
 #       -Range:  0-300
 
 Pentahydrite
-        MgSO4:5H2O  =  + 1.0000 Mg++ + 1.0000 SO4-- + 5.0000 H2O
-        log_k           -1.3872
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Pentahydrite
+        MgSO4:5H2O = Mg+2 + SO4-2 + 5 H2O
+        log_k -1.3872
+	-delta_H 0 # Not possible to calculate enthalpy of reaction Pentahydrite
 #	Enthalpy of formation:	0 kcal/mol
 
 Periclase
-        MgO +2.0000 H+  =  + 1.0000 H2O + 1.0000 Mg++
-        log_k           21.3354
-	-delta_H	-150.139	kJ/mol	# Calculated enthalpy of reaction	Periclase
+        MgO + 2 H+ = H2O + Mg+2
+        log_k 21.3354
+	-delta_H -150.139 kJ/mol # Calculated enthalpy of reaction Periclase
 #	Enthalpy of formation:	-143.8 kcal/mol
-        -analytic -8.8465e+001 -1.8390e-002 1.0414e+004 3.2469e+001 1.6253e+002
+        -analytic -8.8465e+1 -1.839e-2 1.0414e+4 3.2469e+1 1.6253e+2
 #       -Range:  0-300
 
 Petalite
-        LiAlSi4O10 +4.0000 H+  =  + 1.0000 Al+++ + 1.0000 Li+ + 2.0000 H2O + 4.0000 SiO2
-        log_k           -3.8153
-	-delta_H	-13.1739	kJ/mol	# Calculated enthalpy of reaction	Petalite
+        LiAlSi4O10 + 4 H+ = Al+3 + Li+ + 2 H2O + 4 SiO2
+        log_k -3.8153
+	-delta_H -13.1739 kJ/mol # Calculated enthalpy of reaction Petalite
 #	Enthalpy of formation:	-4886.15 kJ/mol
-        -analytic -6.6355e+000 2.4316e-002 1.5949e+004 -1.3341e+001 -2.2265e+006
+        -analytic -6.6355e+0 2.4316e-2 1.5949e+4 -1.3341e+1 -2.2265e+6
 #       -Range:  0-300
 
 Phlogopite
-        KAlMg3Si3O10(OH)2 +10.0000 H+  =  + 1.0000 Al+++ + 1.0000 K+ + 3.0000 Mg++ + 3.0000 SiO2 + 6.0000 H2O
-        log_k           37.4400
-	-delta_H	-310.503	kJ/mol	# Calculated enthalpy of reaction	Phlogopite
+        KAlMg3Si3O10(OH)2 + 10 H+ = Al+3 + K+ + 3 Mg+2 + 3 SiO2 + 6 H2O
+        log_k 37.44
+	-delta_H -310.503 kJ/mol # Calculated enthalpy of reaction Phlogopite
 #	Enthalpy of formation:	-1488.07 kcal/mol
-        -analytic -8.7730e+001 -1.7253e-002 2.3748e+004 2.4465e+001 -8.9045e+005
+        -analytic -8.773e+1 -1.7253e-2 2.3748e+4 2.4465e+1 -8.9045e+5
 #       -Range:  0-300
 
 Phosgenite
-        Pb2(CO3)Cl2 +1.0000 H+  =  + 1.0000 HCO3- + 2.0000 Cl- + 2.0000 Pb++
-        log_k           -9.6355
-	-delta_H	49.0844	kJ/mol	# Calculated enthalpy of reaction	Phosgenite
+        Pb2(CO3)Cl2 + H+ = HCO3- + 2 Cl- + 2 Pb+2
+        log_k -9.6355
+	-delta_H 49.0844 kJ/mol # Calculated enthalpy of reaction Phosgenite
 #	Enthalpy of formation:	-1071.34 kJ/mol
-        -analytic 3.4909e+000 -2.9365e-002 -4.6327e+003 4.5068e+000 -7.8671e+001
+        -analytic 3.4909e+0 -2.9365e-2 -4.6327e+3 4.5068e+0 -7.8671e+1
 #       -Range:  0-200
 
 Picromerite
-        K2Mg(SO4)2:6H2O  =  + 1.0000 Mg++ + 2.0000 K+ + 2.0000 SO4-- + 6.0000 H2O
-        log_k           -4.4396
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Picromerite
+        K2Mg(SO4)2:6H2O = Mg+2 + 2 K+ + 2 SO4-2 + 6 H2O
+        log_k -4.4396
+	-delta_H 0 # Not possible to calculate enthalpy of reaction Picromerite
 #	Enthalpy of formation:	0 kcal/mol
 
 Pirssonite
-        Na2Ca(CO3)2:2H2O +2.0000 H+  =  + 1.0000 Ca++ + 2.0000 H2O + 2.0000 HCO3- + 2.0000 Na+
-        log_k           11.3230
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Pirssonite
+        Na2Ca(CO3)2:2H2O + 2 H+ = Ca+2 + 2 H2O + 2 HCO3- + 2 Na+
+        log_k 11.323
+	-delta_H 0 # Not possible to calculate enthalpy of reaction Pirssonite
 #	Enthalpy of formation:	0 kcal/mol
 
 Plattnerite
-        PbO2 +4.0000 H+  =  + 1.0000 Pb++++ + 2.0000 H2O
-        log_k           -7.9661
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Plattnerite
+        PbO2 + 4 H+ = Pb+4 + 2 H2O
+        log_k -7.9661
+	-delta_H 0 # Not possible to calculate enthalpy of reaction Plattnerite
 #	Enthalpy of formation:	-277.363 kJ/mol
 
 Plumbogummite
-        PbAl3(PO4)2(OH)5:H2O +7.0000 H+  =  + 1.0000 Pb++ + 2.0000 HPO4-- + 3.0000 Al+++ + 6.0000 H2O
-        log_k           -8.1463
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Plumbogummite
+        PbAl3(PO4)2(OH)5:H2O + 7 H+ = Pb+2 + 2 HPO4-2 + 3 Al+3 + 6 H2O
+        log_k -8.1463
+	-delta_H 0 # Not possible to calculate enthalpy of reaction Plumbogummite
 #	Enthalpy of formation:	0 kcal/mol
 
 Pm
-       Pm +3.0000 H+ +0.7500 O2  =  + 1.0000 Pm+++ + 1.5000 H2O
-        log_k           180.6737
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Pm
+       Pm + 3 H+ + 0.75 O2 = Pm+3 + 1.5 H2O
+        log_k 180.6737
+	-delta_H 0 # Not possible to calculate enthalpy of reaction Pm
 #	Enthalpy of formation:	0 kcal/mol
 
 Pm(OH)3
-       Pm(OH)3 +3.0000 H+  =  + 1.0000 Pm+++ + 3.0000 H2O
-        log_k           17.4852
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Pm(OH)3
+       Pm(OH)3 + 3 H+ = Pm+3 + 3 H2O
+        log_k 17.4852
+	-delta_H 0 # Not possible to calculate enthalpy of reaction Pm(OH)3
 #	Enthalpy of formation:	0 kcal/mol
 
 Pm(OH)3(am)
-       Pm(OH)3 +3.0000 H+  =  + 1.0000 Pm+++ + 3.0000 H2O
-        log_k           18.2852
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Pm(OH)3(am)
+       Pm(OH)3 + 3 H+ = Pm+3 + 3 H2O
+        log_k 18.2852
+	-delta_H 0 # Not possible to calculate enthalpy of reaction Pm(OH)3(am)
 #	Enthalpy of formation:	0 kcal/mol
 
 Pm2(CO3)3
-       Pm2(CO3)3 +3.0000 H+  =  + 2.0000 Pm+++ + 3.0000 HCO3-
-        log_k           -3.5636
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Pm2(CO3)3
+       Pm2(CO3)3 + 3 H+ = 2 Pm+3 + 3 HCO3-
+        log_k -3.5636
+	-delta_H 0 # Not possible to calculate enthalpy of reaction Pm2(CO3)3
 #	Enthalpy of formation:	0 kcal/mol
 
 Pm2O3
-       Pm2O3 +6.0000 H+  =  + 2.0000 Pm+++ + 3.0000 H2O
-        log_k           48.8000
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Pm2O3
+       Pm2O3 + 6 H+ = 2 Pm+3 + 3 H2O
+        log_k 48.8
+	-delta_H 0 # Not possible to calculate enthalpy of reaction Pm2O3
 #	Enthalpy of formation:	0 kcal/mol
 
 PmF3:.5H2O
-       PmF3:.5H2O  =  + 0.5000 H2O + 1.0000 Pm+++ + 3.0000 F-
-        log_k           -18.1000
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	PmF3:.5H2O
+       PmF3:.5H2O = 0.5 H2O + Pm+3 + 3 F-
+        log_k -18.1
+	-delta_H 0 # Not possible to calculate enthalpy of reaction PmF3:.5H2O
 #	Enthalpy of formation:	0 kcal/mol
 
 PmPO4:10H2O
-       PmPO4:10H2O +1.0000 H+  =  + 1.0000 HPO4-- + 1.0000 Pm+++ + 10.0000 H2O
-        log_k           -12.1782
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	PmPO4:10H2O
+       PmPO4:10H2O + H+ = HPO4-2 + Pm+3 + 10 H2O
+        log_k -12.1782
+	-delta_H 0 # Not possible to calculate enthalpy of reaction PmPO4:10H2O
 #	Enthalpy of formation:	0 kcal/mol
 
 Polydymite
-        Ni3S4 +2.0000 H+  =  + 1.0000 S2-- + 2.0000 HS- + 3.0000 Ni++
-        log_k           -48.9062
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Polydymite
+        Ni3S4 + 2 H+ = S2-2 + 2 HS- + 3 Ni+2
+        log_k -48.9062
+	-delta_H 0 # Not possible to calculate enthalpy of reaction Polydymite
 #	Enthalpy of formation:	-78.014 kcal/mol
-        -analytic -1.8030e+001 -4.6945e-002 -1.1557e+004 8.8339e+000 -1.9625e+002
+        -analytic -1.803e+1 -4.6945e-2 -1.1557e+4 8.8339e+0 -1.9625e+2
 #       -Range:  0-200
 
 Polyhalite
-        K2MgCa2(SO4)4:2H2O  =  + 1.0000 Mg++ + 2.0000 Ca++ + 2.0000 H2O + 2.0000 K+ + 4.0000 SO4--
-        log_k           -14.3124
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Polyhalite
+        K2MgCa2(SO4)4:2H2O = Mg+2 + 2 Ca+2 + 2 H2O + 2 K+ + 4 SO4-2
+        log_k -14.3124
+	-delta_H 0 # Not possible to calculate enthalpy of reaction Polyhalite
 #	Enthalpy of formation:	0 kcal/mol
 
 Portlandite
-        Ca(OH)2 +2.0000 H+  =  + 1.0000 Ca++ + 2.0000 H2O
-        log_k           22.5552
-	-delta_H	-128.686	kJ/mol	# Calculated enthalpy of reaction	Portlandite
+        Ca(OH)2 + 2 H+ = Ca+2 + 2 H2O
+        log_k 22.5552
+	-delta_H -128.686 kJ/mol # Calculated enthalpy of reaction Portlandite
 #	Enthalpy of formation:	-986.074 kJ/mol
-        -analytic -8.3848e+001 -1.8373e-002 9.3154e+003 3.2584e+001 1.4538e+002
+        -analytic -8.3848e+1 -1.8373e-2 9.3154e+3 3.2584e+1 1.4538e+2
 #       -Range:  0-300
 
 Pr
-       Pr +3.0000 H+ +0.7500 O2  =  + 1.0000 Pr+++ + 1.5000 H2O
-        log_k           183.6893
-	-delta_H	-1125.92	kJ/mol	# Calculated enthalpy of reaction	Pr
+       Pr + 3 H+ + 0.75 O2 = Pr+3 + 1.5 H2O
+        log_k 183.6893
+	-delta_H -1125.92 kJ/mol # Calculated enthalpy of reaction Pr
 #	Enthalpy of formation:	0 kJ/mol
-        -analytic -4.1136e+002 -7.5853e-002 7.9974e+004 1.4718e+002 -1.3148e+006
+        -analytic -4.1136e+2 -7.5853e-2 7.9974e+4 1.4718e+2 -1.3148e+6
 #       -Range:  0-300
 
 Pr(OH)3
-       Pr(OH)3 +3.0000 H+  =  + 1.0000 Pr+++ + 3.0000 H2O
-        log_k           19.5852
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Pr(OH)3
+       Pr(OH)3 + 3 H+ = Pr+3 + 3 H2O
+        log_k 19.5852
+	-delta_H 0 # Not possible to calculate enthalpy of reaction Pr(OH)3
 #	Enthalpy of formation:	0 kcal/mol
 
 Pr(OH)3(am)
-       Pr(OH)3 +3.0000 H+  =  + 1.0000 Pr+++ + 3.0000 H2O
-        log_k           21.0852
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Pr(OH)3(am)
+       Pr(OH)3 + 3 H+ = Pr+3 + 3 H2O
+        log_k 21.0852
+	-delta_H 0 # Not possible to calculate enthalpy of reaction Pr(OH)3(am)
 #	Enthalpy of formation:	0 kcal/mol
 
 Pr2(CO3)3
-       Pr2(CO3)3 +3.0000 H+  =  + 2.0000 Pr+++ + 3.0000 HCO3-
-        log_k           -3.8136
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Pr2(CO3)3
+       Pr2(CO3)3 + 3 H+ = 2 Pr+3 + 3 HCO3-
+        log_k -3.8136
+	-delta_H 0 # Not possible to calculate enthalpy of reaction Pr2(CO3)3
 #	Enthalpy of formation:	0 kcal/mol
 
 Pr2O3
-       Pr2O3 +6.0000 H+  =  + 2.0000 Pr+++ + 3.0000 H2O
-        log_k           61.4000
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Pr2O3
+       Pr2O3 + 6 H+ = 2 Pr+3 + 3 H2O
+        log_k 61.4
+	-delta_H 0 # Not possible to calculate enthalpy of reaction Pr2O3
 #	Enthalpy of formation:	0 kcal/mol
 
 PrF3:.5H2O
-       PrF3:.5H2O  =  + 0.5000 H2O + 1.0000 Pr+++ + 3.0000 F-
-        log_k           -18.7000
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	PrF3:.5H2O
+       PrF3:.5H2O = 0.5 H2O + Pr+3 + 3 F-
+        log_k -18.7
+	-delta_H 0 # Not possible to calculate enthalpy of reaction PrF3:.5H2O
 #	Enthalpy of formation:	0 kcal/mol
 
 PrPO4:10H2O
-       PrPO4:10H2O +1.0000 H+  =  + 1.0000 HPO4-- + 1.0000 Pr+++ + 10.0000 H2O
-        log_k           -12.2782
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	PrPO4:10H2O
+       PrPO4:10H2O + H+ = HPO4-2 + Pr+3 + 10 H2O
+        log_k -12.2782
+	-delta_H 0 # Not possible to calculate enthalpy of reaction PrPO4:10H2O
 #	Enthalpy of formation:	0 kcal/mol
 
 Prehnite
-        Ca2Al2Si3O10(OH)2 +10.0000 H+  =  + 2.0000 Al+++ + 2.0000 Ca++ + 3.0000 SiO2 + 6.0000 H2O
-        log_k           32.9305
-	-delta_H	-311.875	kJ/mol	# Calculated enthalpy of reaction	Prehnite
+        Ca2Al2Si3O10(OH)2 + 10 H+ = 2 Al+3 + 2 Ca+2 + 3 SiO2 + 6 H2O
+        log_k 32.9305
+	-delta_H -311.875 kJ/mol # Calculated enthalpy of reaction Prehnite
 #	Enthalpy of formation:	-1481.65 kcal/mol
-        -analytic -3.5763e+001 -2.1396e-002 2.0167e+004 6.3554e+000 -7.4967e+005
+        -analytic -3.5763e+1 -2.1396e-2 2.0167e+4 6.3554e+0 -7.4967e+5
 #       -Range:  0-300
 
 Przhevalskite
-        Pb(UO2)2(PO4)2 +2.0000 H+  =  + 1.0000 Pb++ + 2.0000 HPO4-- + 2.0000 UO2++
-        log_k           -20.0403
-	-delta_H	-71.1058	kJ/mol	# Calculated enthalpy of reaction	Przhevalskite
+        Pb(UO2)2(PO4)2 + 2 H+ = Pb+2 + 2 HPO4-2 + 2 UO2+2
+        log_k -20.0403
+	-delta_H -71.1058 kJ/mol # Calculated enthalpy of reaction Przhevalskite
 #	Enthalpy of formation:	-1087.51 kcal/mol
-        -analytic -2.9817e+001 -4.0756e-002 1.0077e+003 7.4885e+000 1.7122e+001
+        -analytic -2.9817e+1 -4.0756e-2 1.0077e+3 7.4885e+0 1.7122e+1
 #       -Range:  0-200
 
 Pseudowollastonite
-        CaSiO3 +2.0000 H+  =  + 1.0000 Ca++ + 1.0000 H2O + 1.0000 SiO2
-        log_k           13.9997
-	-delta_H	-79.4625	kJ/mol	# Calculated enthalpy of reaction	Pseudowollastonite
+        CaSiO3 + 2 H+ = Ca+2 + H2O + SiO2
+        log_k 13.9997
+	-delta_H -79.4625 kJ/mol # Calculated enthalpy of reaction Pseudowollastonite
 #	Enthalpy of formation:	-388.9 kcal/mol
-        -analytic 2.6691e+001 6.3323e-003 5.5723e+003 -1.1822e+001 -3.6038e+005
+        -analytic 2.6691e+1 6.3323e-3 5.5723e+3 -1.1822e+1 -3.6038e+5
 #       -Range:  0-300
 
 Pu
-       Pu +4.0000 H+ +1.0000 O2  =  + 1.0000 Pu++++ + 2.0000 H2O
-        log_k           170.3761
-	-delta_H	-1095.44	kJ/mol	# Calculated enthalpy of reaction	Pu
+       Pu + 4 H+ + O2 = Pu+4 + 2 H2O
+        log_k 170.3761
+	-delta_H -1095.44 kJ/mol # Calculated enthalpy of reaction Pu
 #	Enthalpy of formation:	0 kJ/mol
-        -analytic -1.9321e+002 -3.4314e-002 6.6737e+004 6.3552e+001 -6.4737e+005
+        -analytic -1.9321e+2 -3.4314e-2 6.6737e+4 6.3552e+1 -6.4737e+5
 #       -Range:  0-300
 
 Pu(HPO4)2
-       Pu(HPO4)2  =  + 1.0000 Pu++++ + 2.0000 HPO4--
-        log_k           -27.7025
-	-delta_H	-33.4449	kJ/mol	# Calculated enthalpy of reaction	Pu(HPO4)2
+       Pu(HPO4)2 = Pu+4 + 2 HPO4-2
+        log_k -27.7025
+	-delta_H -33.4449 kJ/mol # Calculated enthalpy of reaction Pu(HPO4)2
 #	Enthalpy of formation:	-3086.61 kJ/mol
-        -analytic -3.6565e+002 -1.3961e-001 7.9105e+003 1.4265e+002 1.2354e+002
+        -analytic -3.6565e+2 -1.3961e-1 7.9105e+3 1.4265e+2 1.2354e+2
 #       -Range:  0-300
 
 Pu(OH)3
-       Pu(OH)3 +3.0000 H+  =  + 1.0000 Pu+++ + 3.0000 H2O
-        log_k           22.4499
-	-delta_H	-148.067	kJ/mol	# Calculated enthalpy of reaction	Pu(OH)3
+       Pu(OH)3 + 3 H+ = Pu+3 + 3 H2O
+        log_k 22.4499
+	-delta_H -148.067 kJ/mol # Calculated enthalpy of reaction Pu(OH)3
 #	Enthalpy of formation:	-1301 kJ/mol
-        -analytic -6.1342e+001 -8.6952e-003 9.7733e+003 2.1664e+001 1.5252e+002
+        -analytic -6.1342e+1 -8.6952e-3 9.7733e+3 2.1664e+1 1.5252e+2
 #       -Range:  0-300
 
 Pu(OH)4
-       Pu(OH)4 +4.0000 H+  =  + 1.0000 Pu++++ + 4.0000 H2O
-        log_k           0.7578
-	-delta_H	-68.6543	kJ/mol	# Calculated enthalpy of reaction	Pu(OH)4
+       Pu(OH)4 + 4 H+ = Pu+4 + 4 H2O
+        log_k 0.7578
+	-delta_H -68.6543 kJ/mol # Calculated enthalpy of reaction Pu(OH)4
 #	Enthalpy of formation:	-1610.59 kJ/mol
-        -analytic -9.3473e+001 -1.0579e-002 6.5974e+003 3.0415e+001 1.0297e+002
+        -analytic -9.3473e+1 -1.0579e-2 6.5974e+3 3.0415e+1 1.0297e+2
 #       -Range:  0-300
 
 Pu2O3
-       Pu2O3 +6.0000 H+  =  + 2.0000 Pu+++ + 3.0000 H2O
-        log_k           48.1332
-	-delta_H	-360.26	kJ/mol	# Calculated enthalpy of reaction	Pu2O3
+       Pu2O3 + 6 H+ = 2 Pu+3 + 3 H2O
+        log_k 48.1332
+	-delta_H -360.26 kJ/mol # Calculated enthalpy of reaction Pu2O3
 #	Enthalpy of formation:	-1680.36 kJ/mol
-        -analytic -8.7831e+001 -1.9784e-002 2.0832e+004 2.9096e+001 3.2509e+002
+        -analytic -8.7831e+1 -1.9784e-2 2.0832e+4 2.9096e+1 3.2509e+2
 #       -Range:  0-300
 
 PuF3
-       PuF3  =  + 1.0000 Pu+++ + 3.0000 F-
-        log_k           -10.1872
-	-delta_H	-46.2608	kJ/mol	# Calculated enthalpy of reaction	PuF3
+       PuF3 = Pu+3 + 3 F-
+        log_k -10.1872
+	-delta_H -46.2608 kJ/mol # Calculated enthalpy of reaction PuF3
 #	Enthalpy of formation:	-1551.33 kJ/mol
-        -analytic -3.1104e+002 -1.0854e-001 8.7435e+003 1.2279e+002 1.3653e+002
+        -analytic -3.1104e+2 -1.0854e-1 8.7435e+3 1.2279e+2 1.3653e+2
 #       -Range:  0-300
 
 PuF4
-       PuF4  =  + 1.0000 Pu++++ + 4.0000 F-
-        log_k           -13.2091
-	-delta_H	-100.039	kJ/mol	# Calculated enthalpy of reaction	PuF4
+       PuF4 = Pu+4 + 4 F-
+        log_k -13.2091
+	-delta_H -100.039 kJ/mol # Calculated enthalpy of reaction PuF4
 #	Enthalpy of formation:	-1777.24 kJ/mol
-        -analytic -4.3072e+002 -1.4500e-001 1.4076e+004 1.6709e+002 2.1977e+002
+        -analytic -4.3072e+2 -1.45e-1 1.4076e+4 1.6709e+2 2.1977e+2
 #       -Range:  0-300
 
 PuO2
-       PuO2 +4.0000 H+  =  + 1.0000 Pu++++ + 2.0000 H2O
-        log_k           -7.3646
-	-delta_H	-51.8827	kJ/mol	# Calculated enthalpy of reaction	PuO2
+       PuO2 + 4 H+ = Pu+4 + 2 H2O
+        log_k -7.3646
+	-delta_H -51.8827 kJ/mol # Calculated enthalpy of reaction PuO2
 #	Enthalpy of formation:	-1055.69 kJ/mol
-        -analytic -7.1933e+001 -1.1841e-002 4.4494e+003 2.1491e+001 6.9450e+001
+        -analytic -7.1933e+1 -1.1841e-2 4.4494e+3 2.1491e+1 6.945e+1
 #       -Range:  0-300
 
 PuO2(OH)2
-       PuO2(OH)2 +2.0000 H+  =  + 1.0000 PuO2++ + 2.0000 H2O
-        log_k           3.5499
-	-delta_H	-35.7307	kJ/mol	# Calculated enthalpy of reaction	PuO2(OH)2
+       PuO2(OH)2 + 2 H+ = PuO2+2 + 2 H2O
+        log_k 3.5499
+	-delta_H -35.7307 kJ/mol # Calculated enthalpy of reaction PuO2(OH)2
 #	Enthalpy of formation:	-1357.52 kJ/mol
-        -analytic -2.6536e+001 -1.6542e-003 2.8262e+003 8.5277e+000 4.4108e+001
+        -analytic -2.6536e+1 -1.6542e-3 2.8262e+3 8.5277e+0 4.4108e+1
 #       -Range:  0-300
 
 PuO2HPO4
-       PuO2HPO4  =  + 1.0000 HPO4-- + 1.0000 PuO2++
-        log_k           -12.6074
-	-delta_H	-10.108	kJ/mol	# Calculated enthalpy of reaction	PuO2HPO4
+       PuO2HPO4 = HPO4-2 + PuO2+2
+        log_k -12.6074
+	-delta_H -10.108 kJ/mol # Calculated enthalpy of reaction PuO2HPO4
 #	Enthalpy of formation:	-2103.55 kJ/mol
-        -analytic -1.6296e+002 -6.6166e-002 3.0557e+003 6.4577e+001 4.7729e+001
+        -analytic -1.6296e+2 -6.6166e-2 3.0557e+3 6.4577e+1 4.7729e+1
 #       -Range:  0-300
 
 PuO2OH(am)
-       PuO2OH +1.0000 H+  =  + 1.0000 H2O + 1.0000 PuO2+
-        log_k           5.4628
-	-delta_H	-42.4933	kJ/mol	# Calculated enthalpy of reaction	PuO2OH(am)
+       PuO2OH + H+ = H2O + PuO2+
+        log_k 5.4628
+	-delta_H -42.4933 kJ/mol # Calculated enthalpy of reaction PuO2OH(am)
 #	Enthalpy of formation:	-1157.53 kJ/mol
-        -analytic -3.1316e+000 6.7573e-003 2.6884e+003 -9.8622e-001 4.1951e+001
+        -analytic -3.1316e+0 6.7573e-3 2.6884e+3 -9.8622e-1 4.1951e+1
 #       -Range:  0-300
 
 Pyrite
-        FeS2 +1.0000 H2O  =  + 0.2500 H+ + 0.2500 SO4-- + 1.0000 Fe++ + 1.7500 HS-
-        log_k           -24.6534
-	-delta_H	109.535	kJ/mol	# Calculated enthalpy of reaction	Pyrite
+        FeS2 + H2O = 0.25 H+ + 0.25 SO4-2 + Fe+2 + 1.75 HS-
+        log_k -24.6534
+	-delta_H 109.535 kJ/mol # Calculated enthalpy of reaction Pyrite
 #	Enthalpy of formation:	-41 kcal/mol
-        -analytic -2.4195e+002 -8.7948e-002 -6.2911e+002 9.9248e+001 -9.7454e+000
+        -analytic -2.4195e+2 -8.7948e-2 -6.2911e+2 9.9248e+1 -9.7454e+0
 #       -Range:  0-300
 
 Pyrolusite
-        MnO2  =  + 0.5000 Mn++ + 0.5000 MnO4--
-        log_k           -17.6439
-	-delta_H	83.3804	kJ/mol	# Calculated enthalpy of reaction	Pyrolusite
+        MnO2 = 0.5 Mn+2 + 0.5 MnO4-2
+        log_k -17.6439
+	-delta_H 83.3804 kJ/mol # Calculated enthalpy of reaction Pyrolusite
 #	Enthalpy of formation:	-520.031 kJ/mol
-        -analytic -1.1541e+002 -4.1665e-002 -1.8960e+003 4.7094e+001 -2.9551e+001
+        -analytic -1.1541e+2 -4.1665e-2 -1.896e+3 4.7094e+1 -2.9551e+1
 #       -Range:  0-300
 
 Pyromorphite
-        Pb5(PO4)3Cl +3.0000 H+  =  + 1.0000 Cl- + 3.0000 HPO4-- + 5.0000 Pb++
-        log_k           -47.8954
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Pyromorphite
+        Pb5(PO4)3Cl + 3 H+ = Cl- + 3 HPO4-2 + 5 Pb+2
+        log_k -47.8954
+	-delta_H 0 # Not possible to calculate enthalpy of reaction Pyromorphite
 #	Enthalpy of formation:	0 kcal/mol
 
 Pyromorphite-OH
-        Pb5(OH)(PO4)3 +4.0000 H+  =  + 1.0000 H2O + 3.0000 HPO4-- + 5.0000 Pb++
-        log_k           -26.2653
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Pyromorphite-OH
+        Pb5(OH)(PO4)3 + 4 H+ = H2O + 3 HPO4-2 + 5 Pb+2
+        log_k -26.2653
+	-delta_H 0 # Not possible to calculate enthalpy of reaction Pyromorphite-OH
 #	Enthalpy of formation:	0 kcal/mol
 
 Pyrophyllite
-        Al2Si4O10(OH)2 +6.0000 H+  =  + 2.0000 Al+++ + 4.0000 H2O + 4.0000 SiO2
-        log_k           0.4397
-	-delta_H	-102.161	kJ/mol	# Calculated enthalpy of reaction	Pyrophyllite
+        Al2Si4O10(OH)2 + 6 H+ = 2 Al+3 + 4 H2O + 4 SiO2
+        log_k 0.4397
+	-delta_H -102.161 kJ/mol # Calculated enthalpy of reaction Pyrophyllite
 #	Enthalpy of formation:	-1345.31 kcal/mol
-        -analytic 1.1066e+001 1.2707e-002 1.6417e+004 -1.9596e+001 -1.8791e+006
+        -analytic 1.1066e+1 1.2707e-2 1.6417e+4 -1.9596e+1 -1.8791e+6
 #       -Range:  0-300
 
 Pyrrhotite
-        FeS +1.0000 H+  =  + 1.0000 Fe++ + 1.0000 HS-
-        log_k           -3.7193
-	-delta_H	-7.9496	kJ/mol	# Calculated enthalpy of reaction	Pyrrhotite
+        FeS + H+ = Fe+2 + HS-
+        log_k -3.7193
+	-delta_H -7.9496 kJ/mol # Calculated enthalpy of reaction Pyrrhotite
 #	Enthalpy of formation:	-24 kcal/mol
-        -analytic -1.5785e+002 -5.2258e-002 3.9711e+003 6.3195e+001 6.2012e+001
+        -analytic -1.5785e+2 -5.2258e-2 3.9711e+3 6.3195e+1 6.2012e+1
 #       -Range:  0-300
 
 Quartz
-        SiO2  =  + 1.0000 SiO2
-        log_k           -3.9993
-	-delta_H	32.949	kJ/mol	# Calculated enthalpy of reaction	Quartz
+        SiO2 = SiO2
+        log_k -3.9993
+	-delta_H 32.949 kJ/mol # Calculated enthalpy of reaction Quartz
 #	Enthalpy of formation:	-217.65 kcal/mol
-        -analytic 7.7698e-002 1.0612e-002 3.4651e+003 -4.3551e+000 -7.2138e+005
+        -analytic 7.7698e-2 1.0612e-2 3.4651e+3 -4.3551e+0 -7.2138e+5
 #       -Range:  0-300
 
 Ra
-       Ra +2.0000 H+ +0.5000 O2  =  + 1.0000 H2O + 1.0000 Ra++
-        log_k           141.3711
-	-delta_H	-807.374	kJ/mol	# Calculated enthalpy of reaction	Ra
+       Ra + 2 H+ + 0.5 O2 = H2O + Ra+2
+        log_k 141.3711
+	-delta_H -807.374 kJ/mol # Calculated enthalpy of reaction Ra
 #	Enthalpy of formation:	0 kJ/mol
-        -analytic 4.9867e+001 5.9412e-003 4.0293e+004 -1.8356e+001 6.8421e+002
+        -analytic 4.9867e+1 5.9412e-3 4.0293e+4 -1.8356e+1 6.8421e+2
 #       -Range:  0-200
 
 Ra(NO3)2
-       Ra(NO3)2  =  + 1.0000 Ra++ + 2.0000 NO3-
-        log_k           -2.2419
-	-delta_H	50.4817	kJ/mol	# Calculated enthalpy of reaction	Ra(NO3)2
+       Ra(NO3)2 = Ra+2 + 2 NO3-
+        log_k -2.2419
+	-delta_H 50.4817 kJ/mol # Calculated enthalpy of reaction Ra(NO3)2
 #	Enthalpy of formation:	-991.706 kJ/mol
-        -analytic 2.2001e+001 -9.5263e-003 -3.9389e+003 -3.3143e+000 -6.6896e+001
+        -analytic 2.2001e+1 -9.5263e-3 -3.9389e+3 -3.3143e+0 -6.6896e+1
 #       -Range:  0-200
 
 RaCl2:2H2O
-       RaCl2:2H2O  =  + 1.0000 Ra++ + 2.0000 Cl- + 2.0000 H2O
-        log_k           -0.7647
-	-delta_H	32.6266	kJ/mol	# Calculated enthalpy of reaction	RaCl2:2H2O
+       RaCl2:2H2O = Ra+2 + 2 Cl- + 2 H2O
+        log_k -0.7647
+	-delta_H 32.6266 kJ/mol # Calculated enthalpy of reaction RaCl2:2H2O
 #	Enthalpy of formation:	-1466.07 kJ/mol
-        -analytic -2.5033e+001 -1.8918e-002 -1.5713e+003 1.4213e+001 -2.6673e+001
+        -analytic -2.5033e+1 -1.8918e-2 -1.5713e+3 1.4213e+1 -2.6673e+1
 #       -Range:  0-200
 
 RaSO4
-       RaSO4  =  + 1.0000 Ra++ + 1.0000 SO4--
-        log_k           -10.4499
-	-delta_H	40.309	kJ/mol	# Calculated enthalpy of reaction	RaSO4
+       RaSO4 = Ra+2 + SO4-2
+        log_k -10.4499
+	-delta_H 40.309 kJ/mol # Calculated enthalpy of reaction RaSO4
 #	Enthalpy of formation:	-1477.51 kJ/mol
-        -analytic 4.8025e+001 -1.1376e-002 -5.1347e+003 -1.5306e+001 -8.7211e+001
+        -analytic 4.8025e+1 -1.1376e-2 -5.1347e+3 -1.5306e+1 -8.7211e+1
 #       -Range:  0-200
 
 Rankinite
-        Ca3Si2O7 +6.0000 H+  =  + 2.0000 SiO2 + 3.0000 Ca++ + 3.0000 H2O
-        log_k           51.9078
-	-delta_H	-302.089	kJ/mol	# Calculated enthalpy of reaction	Rankinite
+        Ca3Si2O7 + 6 H+ = 2 SiO2 + 3 Ca+2 + 3 H2O
+        log_k 51.9078
+	-delta_H -302.089 kJ/mol # Calculated enthalpy of reaction Rankinite
 #	Enthalpy of formation:	-941.7 kcal/mol
-        -analytic -9.6393e+001 -1.6592e-002 2.4832e+004 3.2541e+001 -9.4630e+005
+        -analytic -9.6393e+1 -1.6592e-2 2.4832e+4 3.2541e+1 -9.463e+5
 #       -Range:  0-300
 
 Rb
-       Rb +1.0000 H+ +0.2500 O2  =  + 0.5000 H2O + 1.0000 Rb+
-        log_k           71.1987
-	-delta_H	-391.009	kJ/mol	# Calculated enthalpy of reaction	Rb
+       Rb + H+ + 0.25 O2 = 0.5 H2O + Rb+
+        log_k 71.1987
+	-delta_H -391.009 kJ/mol # Calculated enthalpy of reaction Rb
 #	Enthalpy of formation:	0 kJ/mol
-        -analytic -2.1179e+001 -8.7978e-003 2.0934e+004 1.0011e+001 3.2667e+002
+        -analytic -2.1179e+1 -8.7978e-3 2.0934e+4 1.0011e+1 3.2667e+2
 #       -Range:  0-300
 
 Rb2UO4
-       Rb2UO4 +4.0000 H+  =  + 1.0000 UO2++ + 2.0000 H2O + 2.0000 Rb+
-        log_k           34.0089
-	-delta_H	-170.224	kJ/mol	# Calculated enthalpy of reaction	Rb2UO4
+       Rb2UO4 + 4 H+ = UO2+2 + 2 H2O + 2 Rb+
+        log_k 34.0089
+	-delta_H -170.224 kJ/mol # Calculated enthalpy of reaction Rb2UO4
 #	Enthalpy of formation:	-1922.7 kJ/mol
-        -analytic -3.8205e+001 3.1862e-003 1.0973e+004 1.3925e+001 1.8636e+002
+        -analytic -3.8205e+1 3.1862e-3 1.0973e+4 1.3925e+1 1.8636e+2
 #       -Range:  0-200
 
 Re
-       Re +1.7500 O2 +0.5000 H2O  =  + 1.0000 H+ + 1.0000 ReO4-
-        log_k           105.9749
-	-delta_H	-623.276	kJ/mol	# Calculated enthalpy of reaction	Re
+       Re + 1.75 O2 + 0.5 H2O = H+ + ReO4-
+        log_k 105.9749
+	-delta_H -623.276 kJ/mol # Calculated enthalpy of reaction Re
 #	Enthalpy of formation:	0 kJ/mol
-        -analytic 1.4535e+001 -2.9877e-002 2.9910e+004 0.0000e+000 0.0000e+000
+        -analytic 1.4535e+1 -2.9877e-2 2.991e+4 0e+0 0e+0
 #       -Range:  0-300
 
 Realgar
-        AsS +2.0000 H2O  =  + 0.5000 S2O4-- + 1.0000 AsH3 + 1.0000 H+
-        log_k           -60.2768
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Realgar
+        AsS + 2 H2O = 0.5 S2O4-2 + AsH3 + H+
+        log_k -60.2768
+	-delta_H 0 # Not possible to calculate enthalpy of reaction Realgar
 #	Enthalpy of formation:	-71.406 kJ/mol
 
 Rhodochrosite
-        MnCO3 +1.0000 H+  =  + 1.0000 HCO3- + 1.0000 Mn++
-        log_k           -0.1928
-	-delta_H	-21.3426	kJ/mol	# Calculated enthalpy of reaction	Rhodochrosite
+        MnCO3 + H+ = HCO3- + Mn+2
+        log_k -0.1928
+	-delta_H -21.3426 kJ/mol # Calculated enthalpy of reaction Rhodochrosite
 #	Enthalpy of formation:	-212.521 kcal/mol
-        -analytic -1.6195e+002 -4.9344e-002 5.0937e+003 6.4402e+001 7.9531e+001
+        -analytic -1.6195e+2 -4.9344e-2 5.0937e+3 6.4402e+1 7.9531e+1
 #       -Range:  0-300
 
 Rhodonite
-        MnSiO3 +2.0000 H+  =  + 1.0000 H2O + 1.0000 Mn++ + 1.0000 SiO2
-        log_k           9.7301
-	-delta_H	-64.7121	kJ/mol	# Calculated enthalpy of reaction	Rhodonite
+        MnSiO3 + 2 H+ = H2O + Mn+2 + SiO2
+        log_k 9.7301
+	-delta_H -64.7121 kJ/mol # Calculated enthalpy of reaction Rhodonite
 #	Enthalpy of formation:	-1319.42 kJ/mol
-        -analytic 2.0585e+001 4.9941e-003 4.5816e+003 -9.8212e+000 -3.0658e+005
+        -analytic 2.0585e+1 4.9941e-3 4.5816e+3 -9.8212e+0 -3.0658e+5
 #       -Range:  0-300
 
 Ripidolite-14A
-        Mg3Fe2Al2Si3O10(OH)8 +16.0000 H+  =  + 2.0000 Al+++ + 2.0000 Fe++ + 3.0000 Mg++ + 3.0000 SiO2 + 12.0000 H2O
-        log_k           60.9638
-	-delta_H	-572.472	kJ/mol	# Calculated enthalpy of reaction	Ripidolite-14A
+        Mg3Fe2Al2Si3O10(OH)8 + 16 H+ = 2 Al+3 + 2 Fe+2 + 3 Mg+2 + 3 SiO2 + 12 H2O
+        log_k 60.9638
+	-delta_H -572.472 kJ/mol # Calculated enthalpy of reaction Ripidolite-14A
 #	Enthalpy of formation:	-1947.87 kcal/mol
-        -analytic -1.8376e+002 -6.1934e-002 3.2458e+004 6.2290e+001 5.0653e+002
+        -analytic -1.8376e+2 -6.1934e-2 3.2458e+4 6.229e+1 5.0653e+2
 #       -Range:  0-300
 
 Ripidolite-7A
-        Mg3Fe2Al2Si3O10(OH)8 +16.0000 H+  =  + 2.0000 Al+++ + 2.0000 Fe++ + 3.0000 Mg++ + 3.0000 SiO2 + 12.0000 H2O
-        log_k           64.3371
-	-delta_H	-586.325	kJ/mol	# Calculated enthalpy of reaction	Ripidolite-7A
+        Mg3Fe2Al2Si3O10(OH)8 + 16 H+ = 2 Al+3 + 2 Fe+2 + 3 Mg+2 + 3 SiO2 + 12 H2O
+        log_k 64.3371
+	-delta_H -586.325 kJ/mol # Calculated enthalpy of reaction Ripidolite-7A
 #	Enthalpy of formation:	-1944.56 kcal/mol
-        -analytic -1.9557e+002 -6.3779e-002 3.3634e+004 6.7057e+001 5.2489e+002
+        -analytic -1.9557e+2 -6.3779e-2 3.3634e+4 6.7057e+1 5.2489e+2
 #       -Range:  0-300
 
 Romarchite
-        SnO +2.0000 H+  =  + 1.0000 H2O + 1.0000 Sn++
-        log_k           1.3625
-	-delta_H	-8.69017	kJ/mol	# Calculated enthalpy of reaction	Romarchite
+        SnO + 2 H+ = H2O + Sn+2
+        log_k 1.3625
+	-delta_H -8.69017 kJ/mol # Calculated enthalpy of reaction Romarchite
 #	Enthalpy of formation:	-68.34 kcal/mol
-        -analytic -6.3187e+001 -1.5821e-002 2.2786e+003 2.4900e+001 3.5574e+001
+        -analytic -6.3187e+1 -1.5821e-2 2.2786e+3 2.49e+1 3.5574e+1
 #       -Range:  0-300
 
 Ru
-       Ru +2.0000 H+ +0.5000 O2  =  + 1.0000 H2O + 1.0000 Ru++
-        log_k           16.6701
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Ru
+       Ru + 2 H+ + 0.5 O2 = H2O + Ru+2
+        log_k 16.6701
+	-delta_H 0 # Not possible to calculate enthalpy of reaction Ru
 #	Enthalpy of formation:	0 kJ/mol
 
 Ru(OH)3:H2O(am)
-       Ru(OH)3:H2O +3.0000 H+  =  + 1.0000 Ru+++ + 4.0000 H2O
-        log_k           1.6338
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Ru(OH)3:H2O(am)
+       Ru(OH)3:H2O + 3 H+ = Ru+3 + 4 H2O
+        log_k 1.6338
+	-delta_H 0 # Not possible to calculate enthalpy of reaction Ru(OH)3:H2O(am)
 #	Enthalpy of formation:	0 kcal/mol
 
 RuBr3
-       RuBr3  =  + 1.0000 Ru+++ + 3.0000 Br-
-        log_k           3.1479
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	RuBr3
+       RuBr3 = Ru+3 + 3 Br-
+        log_k 3.1479
+	-delta_H 0 # Not possible to calculate enthalpy of reaction RuBr3
 #	Enthalpy of formation:	-147.76 kJ/mol
 
 RuCl3
-       RuCl3  =  + 1.0000 Ru+++ + 3.0000 Cl-
-        log_k           10.8215
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	RuCl3
+       RuCl3 = Ru+3 + 3 Cl-
+        log_k 10.8215
+	-delta_H 0 # Not possible to calculate enthalpy of reaction RuCl3
 #	Enthalpy of formation:	-221.291 kJ/mol
 
 RuI3
-       RuI3  =  + 1.0000 Ru+++ + 3.0000 I-
-        log_k           -12.4614
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	RuI3
+       RuI3 = Ru+3 + 3 I-
+        log_k -12.4614
+	-delta_H 0 # Not possible to calculate enthalpy of reaction RuI3
 #	Enthalpy of formation:	-58.425 kJ/mol
 
 RuO2
-       RuO2 +2.0000 H+  =  + 1.0000 Ru(OH)2++
-        log_k           -5.4835
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	RuO2
+       RuO2 + 2 H+ = Ru(OH)2+2
+        log_k -5.4835
+	-delta_H 0 # Not possible to calculate enthalpy of reaction RuO2
 #	Enthalpy of formation:	-307.233 kJ/mol
 
 RuO2:2H2O(am)
-       RuO2:2H2O +2.0000 H+  =  + 1.0000 Ru(OH)2++ + 2.0000 H2O
-        log_k           0.9045
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	RuO2:2H2O(am)
+       RuO2:2H2O + 2 H+ = Ru(OH)2+2 + 2 H2O
+        log_k 0.9045
+	-delta_H 0 # Not possible to calculate enthalpy of reaction RuO2:2H2O(am)
 #	Enthalpy of formation:	0 kcal/mol
 
 RuO4
-       RuO4  =  + 1.0000 RuO4
-        log_k           -0.9636
-	-delta_H	6.305	kJ/mol	# Calculated enthalpy of reaction	RuO4
+       RuO4 = RuO4
+        log_k -0.9636
+	-delta_H 6.305 kJ/mol # Calculated enthalpy of reaction RuO4
 #	Enthalpy of formation:	-244.447 kJ/mol
 
 RuSe2
-       RuSe2 +2.0000 H2O  =  + 1.0000 Ru(OH)2++ + 2.0000 H+ + 2.0000 Se--
-        log_k           -113.7236
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	RuSe2
+       RuSe2 + 2 H2O = Ru(OH)2+2 + 2 H+ + 2 Se-2
+        log_k -113.7236
+	-delta_H 0 # Not possible to calculate enthalpy of reaction RuSe2
 #	Enthalpy of formation:	-146.274 kJ/mol
 
 Rutherfordine
-        UO2CO3 +1.0000 H+  =  + 1.0000 HCO3- + 1.0000 UO2++
-        log_k           -4.1064
-	-delta_H	-19.4032	kJ/mol	# Calculated enthalpy of reaction	Rutherfordine
+        UO2CO3 + H+ = HCO3- + UO2+2
+        log_k -4.1064
+	-delta_H -19.4032 kJ/mol # Calculated enthalpy of reaction Rutherfordine
 #	Enthalpy of formation:	-1689.53 kJ/mol
-        -analytic -8.8224e+001 -3.1434e-002 2.6675e+003 3.4161e+001 4.1650e+001
+        -analytic -8.8224e+1 -3.1434e-2 2.6675e+3 3.4161e+1 4.165e+1
 #       -Range:  0-300
 
 Rutile
-        TiO2 +2.0000 H2O  =  + 1.0000 Ti(OH)4
-        log_k           -9.6452
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Rutile
+        TiO2 + 2 H2O = Ti(OH)4
+        log_k -9.6452
+	-delta_H 0 # Not possible to calculate enthalpy of reaction Rutile
 #	Enthalpy of formation:	-226.107 kcal/mol
 
 S
-       S +1.0000 H2O  =  + 0.5000 O2 + 1.0000 H+ + 1.0000 HS-
-        log_k           -45.0980
-	-delta_H	263.663	kJ/mol	# Calculated enthalpy of reaction	S
+       S + H2O = 0.5 O2 + H+ + HS-
+        log_k -45.098
+	-delta_H 263.663 kJ/mol # Calculated enthalpy of reaction S
 #	Enthalpy of formation:	0 kJ/mol
-        -analytic -8.8928e+001 -2.8454e-002 -1.1516e+004 3.6747e+001 -1.7966e+002
+        -analytic -8.8928e+1 -2.8454e-2 -1.1516e+4 3.6747e+1 -1.7966e+2
 #       -Range:  0-300
 
 Safflorite
-        CoAs2 +2.0000 H2O +1.0000 H+ +0.5000 O2  =  + 1.0000 AsH3 + 1.0000 Co++ + 1.0000 H2AsO3-
-        log_k           -3.6419
-	-delta_H	-52.7226	kJ/mol	# Calculated enthalpy of reaction	Safflorite
+        CoAs2 + 2 H2O + H+ + 0.5 O2 = AsH3 + Co+2 + H2AsO3-
+        log_k -3.6419
+	-delta_H -52.7226 kJ/mol # Calculated enthalpy of reaction Safflorite
 #	Enthalpy of formation:	-23.087 kcal/mol
 
 Saleeite
-        Mg(UO2)2(PO4)2 +2.0000 H+  =  + 1.0000 Mg++ + 2.0000 HPO4-- + 2.0000 UO2++
-        log_k           -19.4575
-	-delta_H	-110.816	kJ/mol	# Calculated enthalpy of reaction	Saleeite
+        Mg(UO2)2(PO4)2 + 2 H+ = Mg+2 + 2 HPO4-2 + 2 UO2+2
+        log_k -19.4575
+	-delta_H -110.816 kJ/mol # Calculated enthalpy of reaction Saleeite
 #	Enthalpy of formation:	-1189.61 kcal/mol
-        -analytic -6.0028e+001 -4.4391e-002 3.9168e+003 1.6428e+001 6.6533e+001
+        -analytic -6.0028e+1 -4.4391e-2 3.9168e+3 1.6428e+1 6.6533e+1
 #       -Range:  0-200
 
 Sanbornite
-        BaSi2O5 +2.0000 H+  =  + 1.0000 Ba++ + 1.0000 H2O + 2.0000 SiO2
-        log_k           9.4753
-	-delta_H	-31.0845	kJ/mol	# Calculated enthalpy of reaction	Sanbornite
+        BaSi2O5 + 2 H+ = Ba+2 + H2O + 2 SiO2
+        log_k 9.4753
+	-delta_H -31.0845 kJ/mol # Calculated enthalpy of reaction Sanbornite
 #	Enthalpy of formation:	-2547.8 kJ/mol
-        -analytic -2.5381e+001 1.2999e-002 1.2330e+004 2.1053e+000 -1.3913e+006
+        -analytic -2.5381e+1 1.2999e-2 1.233e+4 2.1053e+0 -1.3913e+6
 #       -Range:  0-300
 
 Sanidine_high
-        KAlSi3O8 +4.0000 H+  =  + 1.0000 Al+++ + 1.0000 K+ + 2.0000 H2O + 3.0000 SiO2
-        log_k           0.9239
-	-delta_H	-35.0284	kJ/mol	# Calculated enthalpy of reaction	Sanidine_high
+        KAlSi3O8 + 4 H+ = Al+3 + K+ + 2 H2O + 3 SiO2
+        log_k 0.9239
+	-delta_H -35.0284 kJ/mol # Calculated enthalpy of reaction Sanidine_high
 #	Enthalpy of formation:	-946.538 kcal/mol
-        -analytic -3.4889e+000 1.4495e-002 1.2856e+004 -9.8978e+000 -1.6572e+006
+        -analytic -3.4889e+0 1.4495e-2 1.2856e+4 -9.8978e+0 -1.6572e+6
 #       -Range:  0-300
 
 Saponite-Ca
-        Ca.165Mg3Al.33Si3.67O10(OH)2 +7.3200 H+  =  + 0.1650 Ca++ + 0.3300 Al+++ + 3.0000 Mg++ + 3.6700 SiO2 + 4.6600 H2O
-        log_k           26.2900
-	-delta_H	-207.971	kJ/mol	# Calculated enthalpy of reaction	Saponite-Ca
+        Ca.165Mg3Al.33Si3.67O10(OH)2 + 7.32 H+ = 0.165 Ca+2 + 0.33 Al+3 + 3 Mg+2 + 3.67 SiO2 + 4.66 H2O
+        log_k 26.29
+	-delta_H -207.971 kJ/mol # Calculated enthalpy of reaction Saponite-Ca
 #	Enthalpy of formation:	-1436.51 kcal/mol
-        -analytic -4.6904e+001 6.2555e-003 2.2572e+004 5.3198e+000 -1.5725e+006
+        -analytic -4.6904e+1 6.2555e-3 2.2572e+4 5.3198e+0 -1.5725e+6
 #       -Range:  0-300
 
 Saponite-Cs
-        Cs.33Si3.67Al.33Mg3O10(OH)2 +7.3200 H+  =  + 0.3300 Al+++ + 0.3300 Cs+ + 3.0000 Mg++ + 3.6700 SiO2 + 4.6600 H2O
-        log_k           25.8528
-	-delta_H	-195.407	kJ/mol	# Calculated enthalpy of reaction	Saponite-Cs
+        Cs.33Si3.67Al.33Mg3O10(OH)2 + 7.32 H+ = 0.33 Al+3 + 0.33 Cs+ + 3 Mg+2 + 3.67 SiO2 + 4.66 H2O
+        log_k 25.8528
+	-delta_H -195.407 kJ/mol # Calculated enthalpy of reaction Saponite-Cs
 #	Enthalpy of formation:	-1438.44 kcal/mol
-        -analytic -7.7732e+001 -3.6418e-005 2.3346e+004 1.7578e+001 -1.6319e+006
+        -analytic -7.7732e+1 -3.6418e-5 2.3346e+4 1.7578e+1 -1.6319e+6
 #       -Range:  0-300
 
 Saponite-H
-        H.33Mg3Al.33Si3.67O10(OH)2 +6.9900 H+  =  + 0.3300 Al+++ + 3.0000 Mg++ + 3.6700 SiO2 + 4.6600 H2O
-        log_k           25.3321
-	-delta_H	-200.235	kJ/mol	# Calculated enthalpy of reaction	Saponite-H
+        H.33Mg3Al.33Si3.67O10(OH)2 + 6.99 H+ = 0.33 Al+3 + 3 Mg+2 + 3.67 SiO2 + 4.66 H2O
+        log_k 25.3321
+	-delta_H -200.235 kJ/mol # Calculated enthalpy of reaction Saponite-H
 #	Enthalpy of formation:	-1416.94 kcal/mol
-        -analytic -3.9828e+001 8.9566e-003 2.2165e+004 2.3941e+000 -1.5933e+006
+        -analytic -3.9828e+1 8.9566e-3 2.2165e+4 2.3941e+0 -1.5933e+6
 #       -Range:  0-300
 
 Saponite-K
-        K.33Mg3Al.33Si3.67O10(OH)2 +7.3200 H+  =  + 0.3300 Al+++ + 0.3300 K+ + 3.0000 Mg++ + 3.6700 SiO2 + 4.6600 H2O
-        log_k           26.0075
-	-delta_H	-196.402	kJ/mol	# Calculated enthalpy of reaction	Saponite-K
+        K.33Mg3Al.33Si3.67O10(OH)2 + 7.32 H+ = 0.33 Al+3 + 0.33 K+ + 3 Mg+2 + 3.67 SiO2 + 4.66 H2O
+        log_k 26.0075
+	-delta_H -196.402 kJ/mol # Calculated enthalpy of reaction Saponite-K
 #	Enthalpy of formation:	-1437.74 kcal/mol
-        -analytic 3.2113e+001 1.8392e-002 1.7918e+004 -2.2874e+001 -1.3542e+006
+        -analytic 3.2113e+1 1.8392e-2 1.7918e+4 -2.2874e+1 -1.3542e+6
 #       -Range:  0-300
 
 Saponite-Mg
-        Mg3.165Al.33Si3.67O10(OH)2 +7.3200 H+  =  + 0.3300 Al+++ + 3.1650 Mg++ + 3.6700 SiO2 + 4.6600 H2O
-        log_k           26.2523
-	-delta_H	-210.822	kJ/mol	# Calculated enthalpy of reaction	Saponite-Mg
+        Mg3.165Al.33Si3.67O10(OH)2 + 7.32 H+ = 0.33 Al+3 + 3.165 Mg+2 + 3.67 SiO2 + 4.66 H2O
+        log_k 26.2523
+	-delta_H -210.822 kJ/mol # Calculated enthalpy of reaction Saponite-Mg
 #	Enthalpy of formation:	-1432.79 kcal/mol
-        -analytic 9.8888e+000 1.4320e-002 1.9418e+004 -1.5259e+001 -1.3716e+006
+        -analytic 9.8888e+0 1.432e-2 1.9418e+4 -1.5259e+1 -1.3716e+6
 #       -Range:  0-300
 
 Saponite-Na
-        Na.33Mg3Al.33Si3.67O10(OH)2 +7.3200 H+  =  + 0.3300 Al+++ + 0.3300 Na+ + 3.0000 Mg++ + 3.6700 SiO2 + 4.6600 H2O
-        log_k           26.3459
-	-delta_H	-201.401	kJ/mol	# Calculated enthalpy of reaction	Saponite-Na
+        Na.33Mg3Al.33Si3.67O10(OH)2 + 7.32 H+ = 0.33 Al+3 + 0.33 Na+ + 3 Mg+2 + 3.67 SiO2 + 4.66 H2O
+        log_k 26.3459
+	-delta_H -201.401 kJ/mol # Calculated enthalpy of reaction Saponite-Na
 #	Enthalpy of formation:	-1435.61 kcal/mol
-        -analytic -6.7611e+001 4.7327e-003 2.3586e+004 1.2868e+001 -1.6493e+006
+        -analytic -6.7611e+1 4.7327e-3 2.3586e+4 1.2868e+1 -1.6493e+6
 #       -Range:  0-300
 
 Sb
-       Sb +1.5000 H2O +0.7500 O2  =  + 1.0000 Sb(OH)3
-        log_k           52.7918
-	-delta_H	-335.931	kJ/mol	# Calculated enthalpy of reaction	Sb
+       Sb + 1.5 H2O + 0.75 O2 = Sb(OH)3
+        log_k 52.7918
+	-delta_H -335.931 kJ/mol # Calculated enthalpy of reaction Sb
 #	Enthalpy of formation:	0 kJ/mol
 
 Sb(OH)3
-       Sb(OH)3  =  + 1.0000 Sb(OH)3
-        log_k           -7.0953
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Sb(OH)3
+       Sb(OH)3 = Sb(OH)3
+        log_k -7.0953
+	-delta_H 0 # Not possible to calculate enthalpy of reaction Sb(OH)3
 #	Enthalpy of formation:	0 kcal/mol
 
 Sb2O3
-       Sb2O3 +3.0000 H2O  =  + 2.0000 Sb(OH)3
-        log_k           -8.9600
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Sb2O3
+       Sb2O3 + 3 H2O = 2 Sb(OH)3
+        log_k -8.96
+	-delta_H 0 # Not possible to calculate enthalpy of reaction Sb2O3
 #	Enthalpy of formation:	0 kcal/mol
-        -analytic 2.3982e+000 -7.6326e-005 -3.3787e+003 0.0000e+000 0.0000e+000
+        -analytic 2.3982e+0 -7.6326e-5 -3.3787e+3 0e+0 0e+0
 #       -Range:  0-300
 
 Sb2O4
-       Sb2O4 +3.0000 H2O  =  + 0.5000 O2 + 2.0000 Sb(OH)3
-        log_k           -39.6139
-	-delta_H	211.121	kJ/mol	# Calculated enthalpy of reaction	Sb2O4
+       Sb2O4 + 3 H2O = 0.5 O2 + 2 Sb(OH)3
+        log_k -39.6139
+	-delta_H 211.121 kJ/mol # Calculated enthalpy of reaction Sb2O4
 #	Enthalpy of formation:	-907.251 kJ/mol
 
 Sb2O5
-       Sb2O5 +3.0000 H2O  =  + 1.0000 O2 + 2.0000 Sb(OH)3
-        log_k           -46.9320
-	-delta_H	269.763	kJ/mol	# Calculated enthalpy of reaction	Sb2O5
+       Sb2O5 + 3 H2O = O2 + 2 Sb(OH)3
+        log_k -46.932
+	-delta_H 269.763 kJ/mol # Calculated enthalpy of reaction Sb2O5
 #	Enthalpy of formation:	-971.96 kJ/mol
 
 Sb4O6(cubic)
-       Sb4O6 +6.0000 H2O  =  + 4.0000 Sb(OH)3
-        log_k           -19.6896
-	-delta_H	59.898	kJ/mol	# Calculated enthalpy of reaction	Sb4O6(cubic)
+       Sb4O6 + 6 H2O = 4 Sb(OH)3
+        log_k -19.6896
+	-delta_H 59.898 kJ/mol # Calculated enthalpy of reaction Sb4O6(cubic)
 #	Enthalpy of formation:	-1440.02 kJ/mol
 
 Sb4O6(orthorhombic)
-       Sb4O6 +6.0000 H2O  =  + 4.0000 Sb(OH)3
-        log_k           -17.0442
-	-delta_H	37.314	kJ/mol	# Calculated enthalpy of reaction	Sb4O6(orthorhombic)
+       Sb4O6 + 6 H2O = 4 Sb(OH)3
+        log_k -17.0442
+	-delta_H 37.314 kJ/mol # Calculated enthalpy of reaction Sb4O6(orthorhombic)
 #	Enthalpy of formation:	-1417.44 kJ/mol
 
 SbBr3
-       SbBr3 +3.0000 H2O  =  + 1.0000 Sb(OH)3 + 3.0000 Br- + 3.0000 H+
-        log_k           1.0554
-	-delta_H	-21.5871	kJ/mol	# Calculated enthalpy of reaction	SbBr3
+       SbBr3 + 3 H2O = Sb(OH)3 + 3 Br- + 3 H+
+        log_k 1.0554
+	-delta_H -21.5871 kJ/mol # Calculated enthalpy of reaction SbBr3
 #	Enthalpy of formation:	-259.197 kJ/mol
 
 SbCl3
-       SbCl3 +3.0000 H2O  =  + 1.0000 Sb(OH)3 + 3.0000 Cl- + 3.0000 H+
-        log_k           0.5878
-	-delta_H	-35.393	kJ/mol	# Calculated enthalpy of reaction	SbCl3
+       SbCl3 + 3 H2O = Sb(OH)3 + 3 Cl- + 3 H+
+        log_k 0.5878
+	-delta_H -35.393 kJ/mol # Calculated enthalpy of reaction SbCl3
 #	Enthalpy of formation:	-382.12 kJ/mol
 
 Sc
-       Sc +3.0000 H+ +0.7500 O2  =  + 1.0000 Sc+++ + 1.5000 H2O
-        log_k           167.2700
-	-delta_H	-1033.87	kJ/mol	# Calculated enthalpy of reaction	Sc
+       Sc + 3 H+ + 0.75 O2 = Sc+3 + 1.5 H2O
+        log_k 167.27
+	-delta_H -1033.87 kJ/mol # Calculated enthalpy of reaction Sc
 #	Enthalpy of formation:	0 kJ/mol
-        -analytic -6.6922e+001 -2.9150e-002 5.4559e+004 2.4189e+001 8.5137e+002
+        -analytic -6.6922e+1 -2.915e-2 5.4559e+4 2.4189e+1 8.5137e+2
 #       -Range:  0-300
 
 Scacchite
-        MnCl2  =  + 1.0000 Mn++ + 2.0000 Cl-
-        log_k           8.7785
-	-delta_H	-73.4546	kJ/mol	# Calculated enthalpy of reaction	Scacchite
+        MnCl2 = Mn+2 + 2 Cl-
+        log_k 8.7785
+	-delta_H -73.4546 kJ/mol # Calculated enthalpy of reaction Scacchite
 #	Enthalpy of formation:	-481.302 kJ/mol
-        -analytic -2.3476e+002 -8.2437e-002 9.0088e+003 9.6128e+001 1.4064e+002
+        -analytic -2.3476e+2 -8.2437e-2 9.0088e+3 9.6128e+1 1.4064e+2
 #       -Range:  0-300
 
 Schoepite
-        UO3:2H2O +2.0000 H+  =  + 1.0000 UO2++ + 3.0000 H2O
-        log_k           4.8333
-	-delta_H	-50.415	kJ/mol	# Calculated enthalpy of reaction	Schoepite
+        UO3:2H2O + 2 H+ = UO2+2 + 3 H2O
+        log_k 4.8333
+	-delta_H -50.415 kJ/mol # Calculated enthalpy of reaction Schoepite
 #	Enthalpy of formation:	-1826.1 kJ/mol
-        -analytic 1.3645e+001 1.0884e-002 2.5412e+003 -8.3167e+000 3.9649e+001
+        -analytic 1.3645e+1 1.0884e-2 2.5412e+3 -8.3167e+0 3.9649e+1
 #       -Range:  0-300
 
 Schoepite-dehy(.393)
-        UO3:.393H2O +2.0000 H+  =  + 1.0000 UO2++ + 1.3930 H2O
-        log_k           6.7243
-	-delta_H	-69.2728	kJ/mol	# Calculated enthalpy of reaction	Schoepite-dehy(.393)
+        UO3:.393H2O + 2 H+ = UO2+2 + 1.393 H2O
+        log_k 6.7243
+	-delta_H -69.2728 kJ/mol # Calculated enthalpy of reaction Schoepite-dehy(.393)
 #	Enthalpy of formation:	-1347.9 kJ/mol
-        -analytic -5.6487e+001 -3.0358e-003 5.7044e+003 1.8179e+001 9.6887e+001
+        -analytic -5.6487e+1 -3.0358e-3 5.7044e+3 1.8179e+1 9.6887e+1
 #       -Range:  0-200
 
 Schoepite-dehy(.648)
-        UO3:.648H2O +2.0000 H+  =  + 1.0000 UO2++ + 1.6480 H2O
-        log_k           6.2063
-	-delta_H	-65.4616	kJ/mol	# Calculated enthalpy of reaction	Schoepite-dehy(.648)
+        UO3:.648H2O + 2 H+ = UO2+2 + 1.648 H2O
+        log_k 6.2063
+	-delta_H -65.4616 kJ/mol # Calculated enthalpy of reaction Schoepite-dehy(.648)
 #	Enthalpy of formation:	-1424.6 kJ/mol
-        -analytic -6.3010e+001 -3.0276e-003 5.8033e+003 2.0471e+001 9.8569e+001
+        -analytic -6.301e+1 -3.0276e-3 5.8033e+3 2.0471e+1 9.8569e+1
 #       -Range:  0-200
 
 Schoepite-dehy(.85)
-        UO3:.85H2O +2.0000 H+  =  + 1.0000 UO2++ + 1.8500 H2O
-        log_k           5.0970
-	-delta_H	-56.4009	kJ/mol	# Calculated enthalpy of reaction	Schoepite-dehy(.85)
+        UO3:.85H2O + 2 H+ = UO2+2 + 1.85 H2O
+        log_k 5.097
+	-delta_H -56.4009 kJ/mol # Calculated enthalpy of reaction Schoepite-dehy(.85)
 #	Enthalpy of formation:	-1491.4 kJ/mol
-        -analytic -6.7912e+001 -3.0420e-003 5.5690e+003 2.2323e+001 9.4593e+001
+        -analytic -6.7912e+1 -3.042e-3 5.569e+3 2.2323e+1 9.4593e+1
 #       -Range:  0-200
 
 Schoepite-dehy(.9)
-        UO3:.9H2O +2.0000 H+  =  + 1.0000 UO2++ + 1.9000 H2O
-        log_k           5.0167
-	-delta_H	-55.7928	kJ/mol	# Calculated enthalpy of reaction	Schoepite-dehy(.9)
+        UO3:.9H2O + 2 H+ = UO2+2 + 1.9 H2O
+        log_k 5.0167
+	-delta_H -55.7928 kJ/mol # Calculated enthalpy of reaction Schoepite-dehy(.9)
 #	Enthalpy of formation:	-1506.3 kJ/mol
-        -analytic -1.5998e+001 -2.0144e-003 3.2910e+003 4.2751e+000 5.1358e+001
+        -analytic -1.5998e+1 -2.0144e-3 3.291e+3 4.2751e+0 5.1358e+1
 #       -Range:  0-300
 
 Schoepite-dehy(1.0)
-        UO3:H2O +2.0000 H+  =  + 1.0000 UO2++ + 2.0000 H2O
-        log_k           5.1031
-	-delta_H	-57.4767	kJ/mol	# Calculated enthalpy of reaction	Schoepite-dehy(1.0)
+        UO3:H2O + 2 H+ = UO2+2 + 2 H2O
+        log_k 5.1031
+	-delta_H -57.4767 kJ/mol # Calculated enthalpy of reaction Schoepite-dehy(1.0)
 #	Enthalpy of formation:	-1533.2 kJ/mol
-        -analytic -7.2080e+001 -3.0503e-003 5.8024e+003 2.3695e+001 9.8557e+001
+        -analytic -7.208e+1 -3.0503e-3 5.8024e+3 2.3695e+1 9.8557e+1
 #       -Range:  0-200
 
 Scolecite
-        CaAl2Si3O10:3H2O +8.0000 H+  =  + 1.0000 Ca++ + 2.0000 Al+++ + 3.0000 SiO2 + 7.0000 H2O
-        log_k           15.8767
-	-delta_H	-204.93	kJ/mol	# Calculated enthalpy of reaction	Scolecite
+        CaAl2Si3O10:3H2O + 8 H+ = Ca+2 + 2 Al+3 + 3 SiO2 + 7 H2O
+        log_k 15.8767
+	-delta_H -204.93 kJ/mol # Calculated enthalpy of reaction Scolecite
 #	Enthalpy of formation:	-6048.92 kJ/mol
-        -analytic 5.0656e+001 -3.1485e-003 1.0574e+004 -2.5663e+001 -5.2769e+005
+        -analytic 5.0656e+1 -3.1485e-3 1.0574e+4 -2.5663e+1 -5.2769e+5
 #       -Range:  0-300
 
 Se
-       Se +1.0000 H2O +1.0000 O2  =  + 1.0000 SeO3-- + 2.0000 H+
-        log_k           26.1436
-	-delta_H	-211.221	kJ/mol	# Calculated enthalpy of reaction	Se
+       Se + H2O + O2 = SeO3-2 + 2 H+
+        log_k 26.1436
+	-delta_H -211.221 kJ/mol # Calculated enthalpy of reaction Se
 #	Enthalpy of formation:	0 kJ/mol
-        -analytic -9.5144e+001 -6.5681e-002 1.0736e+004 4.2358e+001 1.6755e+002
+        -analytic -9.5144e+1 -6.5681e-2 1.0736e+4 4.2358e+1 1.6755e+2
 #       -Range:  0-300
 
 Se2O5
-       Se2O5 +2.0000 H2O  =  + 1.0000 SeO3-- + 1.0000 SeO4-- + 4.0000 H+
-        log_k           9.5047
-	-delta_H	-123.286	kJ/mol	# Calculated enthalpy of reaction	Se2O5
+       Se2O5 + 2 H2O = SeO3-2 + SeO4-2 + 4 H+
+        log_k 9.5047
+	-delta_H -123.286 kJ/mol # Calculated enthalpy of reaction Se2O5
 #	Enthalpy of formation:	-98.8 kcal/mol
-        -analytic 1.1013e+002 -2.4491e-002 -5.6147e+002 -3.6960e+001 -9.5719e+000
+        -analytic 1.1013e+2 -2.4491e-2 -5.6147e+2 -3.696e+1 -9.5719e+0
 #       -Range:  0-200
 
 SeCl4
-       SeCl4 +3.0000 H2O  =  + 1.0000 SeO3-- + 4.0000 Cl- + 6.0000 H+
-        log_k           14.4361
-	-delta_H	-131.298	kJ/mol	# Calculated enthalpy of reaction	SeCl4
+       SeCl4 + 3 H2O = SeO3-2 + 4 Cl- + 6 H+
+        log_k 14.4361
+	-delta_H -131.298 kJ/mol # Calculated enthalpy of reaction SeCl4
 #	Enthalpy of formation:	-45.1 kcal/mol
-        -analytic -4.0215e+002 -1.8323e-001 1.3074e+004 1.7267e+002 2.0413e+002
+        -analytic -4.0215e+2 -1.8323e-1 1.3074e+4 1.7267e+2 2.0413e+2
 #       -Range:  0-300
 
 SeO3
-       SeO3 +1.0000 H2O  =  + 1.0000 SeO4-- + 2.0000 H+
-        log_k           19.2015
-	-delta_H	-143.022	kJ/mol	# Calculated enthalpy of reaction	SeO3
+       SeO3 + H2O = SeO4-2 + 2 H+
+        log_k 19.2015
+	-delta_H -143.022 kJ/mol # Calculated enthalpy of reaction SeO3
 #	Enthalpy of formation:	-40.7 kcal/mol
-        -analytic -1.4199e+002 -6.4398e-002 9.5505e+003 5.9941e+001 1.4907e+002
+        -analytic -1.4199e+2 -6.4398e-2 9.5505e+3 5.9941e+1 1.4907e+2
 #       -Range:  0-300
 
 Sellaite
-        MgF2  =  + 1.0000 Mg++ + 2.0000 F-
-        log_k           -9.3843
-	-delta_H	-12.4547	kJ/mol	# Calculated enthalpy of reaction	Sellaite
+        MgF2 = Mg+2 + 2 F-
+        log_k -9.3843
+	-delta_H -12.4547 kJ/mol # Calculated enthalpy of reaction Sellaite
 #	Enthalpy of formation:	-1124.2 kJ/mol
-        -analytic -2.6901e+002 -8.5487e-002 6.8237e+003 1.0595e+002 1.0656e+002
+        -analytic -2.6901e+2 -8.5487e-2 6.8237e+3 1.0595e+2 1.0656e+2
 #       -Range:  0-300
 
 Sepiolite
-        Mg4Si6O15(OH)2:6H2O +8.0000 H+  =  + 4.0000 Mg++ + 6.0000 SiO2 + 11.0000 H2O
-        log_k           30.4439
-	-delta_H	-157.339	kJ/mol	# Calculated enthalpy of reaction	Sepiolite
+        Mg4Si6O15(OH)2:6H2O + 8 H+ = 4 Mg+2 + 6 SiO2 + 11 H2O
+        log_k 30.4439
+	-delta_H -157.339 kJ/mol # Calculated enthalpy of reaction Sepiolite
 #	Enthalpy of formation:	-2418 kcal/mol
-        -analytic 1.8690e+001 4.7544e-002 2.6765e+004 -2.5301e+001 -2.6498e+006
+        -analytic 1.869e+1 4.7544e-2 2.6765e+4 -2.5301e+1 -2.6498e+6
 #       -Range:  0-300
 
 Shcherbinaite
-        V2O5 +2.0000 H+  =  + 1.0000 H2O + 2.0000 VO2+
-        log_k           -1.4520
-	-delta_H	-34.7917	kJ/mol	# Calculated enthalpy of reaction	Shcherbinaite
+        V2O5 + 2 H+ = H2O + 2 VO2+
+        log_k -1.452
+	-delta_H -34.7917 kJ/mol # Calculated enthalpy of reaction Shcherbinaite
 #	Enthalpy of formation:	-1550.6 kJ/mol
-        -analytic -1.4791e+002 -2.2464e-002 6.6865e+003 5.2832e+001 1.0438e+002
+        -analytic -1.4791e+2 -2.2464e-2 6.6865e+3 5.2832e+1 1.0438e+2
 #       -Range:  0-300
 
 Si
-       Si +1.0000 O2  =  + 1.0000 SiO2
-        log_k           148.9059
-	-delta_H	-865.565	kJ/mol	# Calculated enthalpy of reaction	Si
+       Si + O2 = SiO2
+        log_k 148.9059
+	-delta_H -865.565 kJ/mol # Calculated enthalpy of reaction Si
 #	Enthalpy of formation:	0 kJ/mol
-        -analytic -5.7245e+002 -7.6302e-002 8.3516e+004 2.0045e+002 -2.8494e+006
+        -analytic -5.7245e+2 -7.6302e-2 8.3516e+4 2.0045e+2 -2.8494e+6
 #       -Range:  0-300
 
 SiO2(am)
-       SiO2  =  + 1.0000 SiO2
-        log_k           -2.7136
-	-delta_H	20.0539	kJ/mol	# Calculated enthalpy of reaction	SiO2(am)
+       SiO2 = SiO2
+        log_k -2.7136
+	-delta_H 20.0539 kJ/mol # Calculated enthalpy of reaction SiO2(am)
 #	Enthalpy of formation:	-214.568 kcal/mol
-        -analytic 1.2109e+000 7.0767e-003 2.3634e+003 -3.4449e+000 -4.8591e+005
+        -analytic 1.2109e+0 7.0767e-3 2.3634e+3 -3.4449e+0 -4.8591e+5
 #       -Range:  0-300
 
 Siderite
-        FeCO3 +1.0000 H+  =  + 1.0000 Fe++ + 1.0000 HCO3-
-        log_k           -0.1920
-	-delta_H	-32.5306	kJ/mol	# Calculated enthalpy of reaction	Siderite
+        FeCO3 + H+ = Fe+2 + HCO3-
+        log_k -0.192
+	-delta_H -32.5306 kJ/mol # Calculated enthalpy of reaction Siderite
 #	Enthalpy of formation:	-179.173 kcal/mol
-        -analytic -1.5990e+002 -4.9361e-002 5.4947e+003 6.3032e+001 8.5787e+001
+        -analytic -1.599e+2 -4.9361e-2 5.4947e+3 6.3032e+1 8.5787e+1
 #       -Range:  0-300
 
 Sillimanite
-        Al2SiO5 +6.0000 H+  =  + 1.0000 SiO2 + 2.0000 Al+++ + 3.0000 H2O
-        log_k           16.3080
-	-delta_H	-238.442	kJ/mol	# Calculated enthalpy of reaction	Sillimanite
+        Al2SiO5 + 6 H+ = SiO2 + 2 Al+3 + 3 H2O
+        log_k 16.308
+	-delta_H -238.442 kJ/mol # Calculated enthalpy of reaction Sillimanite
 #	Enthalpy of formation:	-615.099 kcal/mol
-        -analytic -7.1610e+001 -3.2196e-002 1.2493e+004 2.2449e+001 1.9496e+002
+        -analytic -7.161e+1 -3.2196e-2 1.2493e+4 2.2449e+1 1.9496e+2
 #       -Range:  0-300
 
 Sklodowskite
-        Mg(H3O)2(UO2)2(SiO4)2:4H2O +6.0000 H+  =  + 1.0000 Mg++ + 2.0000 SiO2 + 2.0000 UO2++ + 10.0000 H2O
-        log_k           13.7915
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Sklodowskite
+        Mg(H3O)2(UO2)2(SiO4)2:4H2O + 6 H+ = Mg+2 + 2 SiO2 + 2 UO2+2 + 10 H2O
+        log_k 13.7915
+	-delta_H 0 # Not possible to calculate enthalpy of reaction Sklodowskite
 #	Enthalpy of formation:	0 kcal/mol
 
 Sm
-       Sm +2.0000 H+ +0.5000 O2  =  + 1.0000 H2O + 1.0000 Sm++
-        log_k           133.1614
-	-delta_H	-783.944	kJ/mol	# Calculated enthalpy of reaction	Sm
+       Sm + 2 H+ + 0.5 O2 = H2O + Sm+2
+        log_k 133.1614
+	-delta_H -783.944 kJ/mol # Calculated enthalpy of reaction Sm
 #	Enthalpy of formation:	0 kJ/mol
-        -analytic -7.1599e+001 -2.0083e-002 4.2693e+004 2.7291e+001 6.6621e+002
+        -analytic -7.1599e+1 -2.0083e-2 4.2693e+4 2.7291e+1 6.6621e+2
 #       -Range:  0-300
 
 Sm(OH)3
-       Sm(OH)3 +3.0000 H+  =  + 1.0000 Sm+++ + 3.0000 H2O
-        log_k           16.4852
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Sm(OH)3
+       Sm(OH)3 + 3 H+ = Sm+3 + 3 H2O
+        log_k 16.4852
+	-delta_H 0 # Not possible to calculate enthalpy of reaction Sm(OH)3
 #	Enthalpy of formation:	0 kcal/mol
 
 Sm(OH)3(am)
-       Sm(OH)3 +3.0000 H+  =  + 1.0000 Sm+++ + 3.0000 H2O
-        log_k           18.5852
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Sm(OH)3(am)
+       Sm(OH)3 + 3 H+ = Sm+3 + 3 H2O
+        log_k 18.5852
+	-delta_H 0 # Not possible to calculate enthalpy of reaction Sm(OH)3(am)
 #	Enthalpy of formation:	0 kcal/mol
 
 Sm2(CO3)3
-       Sm2(CO3)3 +3.0000 H+  =  + 2.0000 Sm+++ + 3.0000 HCO3-
-        log_k           -3.5136
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Sm2(CO3)3
+       Sm2(CO3)3 + 3 H+ = 2 Sm+3 + 3 HCO3-
+        log_k -3.5136
+	-delta_H 0 # Not possible to calculate enthalpy of reaction Sm2(CO3)3
 #	Enthalpy of formation:	0 kcal/mol
 
 Sm2(SO4)3
-       Sm2(SO4)3  =  + 2.0000 Sm+++ + 3.0000 SO4--
-        log_k           -9.8000
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Sm2(SO4)3
+       Sm2(SO4)3 = 2 Sm+3 + 3 SO4-2
+        log_k -9.8
+	-delta_H 0 # Not possible to calculate enthalpy of reaction Sm2(SO4)3
 #	Enthalpy of formation:	0 kcal/mol
 
 Sm2O3
-       Sm2O3 +6.0000 H+  =  + 2.0000 Sm+++ + 3.0000 H2O
-        log_k           42.9000
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Sm2O3
+       Sm2O3 + 6 H+ = 2 Sm+3 + 3 H2O
+        log_k 42.9
+	-delta_H 0 # Not possible to calculate enthalpy of reaction Sm2O3
 #	Enthalpy of formation:	0 kcal/mol
 
 SmF3:.5H2O
-       SmF3:.5H2O  =  + 0.5000 H2O + 1.0000 Sm+++ + 3.0000 F-
-        log_k           -17.5000
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	SmF3:.5H2O
+       SmF3:.5H2O = 0.5 H2O + Sm+3 + 3 F-
+        log_k -17.5
+	-delta_H 0 # Not possible to calculate enthalpy of reaction SmF3:.5H2O
 #	Enthalpy of formation:	0 kcal/mol
 
 SmPO4:10H2O
-       SmPO4:10H2O +1.0000 H+  =  + 1.0000 HPO4-- + 1.0000 Sm+++ + 10.0000 H2O
-        log_k           -12.1782
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	SmPO4:10H2O
+       SmPO4:10H2O + H+ = HPO4-2 + Sm+3 + 10 H2O
+        log_k -12.1782
+	-delta_H 0 # Not possible to calculate enthalpy of reaction SmPO4:10H2O
 #	Enthalpy of formation:	0 kcal/mol
 
 Smectite-high-Fe-Mg
 #        Ca.025Na.1K.2Fe++.5Fe+++.2Mg1.15Al1.25Si3.5H2O12 +8.0000 H+  =  + 0.0250 Ca++ + 0.1000 Na+ + 0.2000 Fe+++ + 0.2000 K+ + 0.5000 Fe++ + 1.1500 Mg++ + 1.2500 Al+++ + 3.5000 SiO2 + 5.0000 H2O
-        Ca.025Na.1K.2Fe.5Fe.2Mg1.15Al1.25Si3.5H2O12 +8.0000 H+  =  + 0.0250 Ca++ + 0.1000 Na+ + 0.2000 Fe+++ + 0.2000 K+ + 0.5000 Fe++ + 1.1500 Mg++ + 1.2500 Al+++ + 3.5000 SiO2 + 5.0000 H2O 
-        log_k           17.4200
-	-delta_H	-199.841	kJ/mol	# Calculated enthalpy of reaction	Smectite-high-Fe-Mg
+        Ca.025Na.1K.2Fe.5Fe.2Mg1.15Al1.25Si3.5H2O12 + 8 H+ = 0.025 Ca+2 + 0.1 Na+ + 0.2 Fe+3 + 0.2 K+ + 0.5 Fe+2 + 1.15 Mg+2 + 1.25 Al+3 + 3.5 SiO2 + 5 H2O
+        log_k 17.42
+	-delta_H -199.841 kJ/mol # Calculated enthalpy of reaction Smectite-high-Fe-Mg
 #	Enthalpy of formation:	-1351.39 kcal/mol
-        -analytic -9.6102e+000 1.2551e-003 1.8157e+004 -7.9862e+000 -1.3005e+006
+        -analytic -9.6102e+0 1.2551e-3 1.8157e+4 -7.9862e+0 -1.3005e+6
 #       -Range:  0-300
 
 Smectite-low-Fe-Mg
 #        Ca.02Na.15K.2Fe++.29Fe+++.16Mg.9Al1.25Si3.75H2O1 +7.0000 H+  =  + 0.0200 Ca++ + 0.1500 Na+ + 0.1600 Fe+++ + 0.2000 K+ + 0.2900 Fe++ + 0.9000 Mg++ + 1.2500 Al+++ + 3.7500 SiO2 + 4.5000 H2O
-        Ca.02Na.15K.2Fe.29Fe.16Mg.9Al1.25Si3.75H2O12 +7.0000 H+  =  + 0.0200 Ca++ + 0.1500 Na+ + 0.1600 Fe+++ + 0.2000 K+ + 0.2900 Fe++ + 0.9000 Mg++ + 1.2500 Al+++ + 3.7500 SiO2 + 4.5000 H2O 
-        log_k           11.0405
-	-delta_H	-144.774	kJ/mol	# Calculated enthalpy of reaction	Smectite-low-Fe-Mg
+        Ca.02Na.15K.2Fe.29Fe.16Mg.9Al1.25Si3.75H2O12 + 7 H+ = 0.02 Ca+2 + 0.15 Na+ + 0.16 Fe+3 + 0.2 K+ + 0.29 Fe+2 + 0.9 Mg+2 + 1.25 Al+3 + 3.75 SiO2 + 4.5 H2O
+        log_k 11.0405
+	-delta_H -144.774 kJ/mol # Calculated enthalpy of reaction Smectite-low-Fe-Mg
 #	Enthalpy of formation:	-1352.12 kcal/mol
-        -analytic -1.7003e+001 6.9848e-003 1.8359e+004 -6.8896e+000 -1.6637e+006
+        -analytic -1.7003e+1 6.9848e-3 1.8359e+4 -6.8896e+0 -1.6637e+6
 #       -Range:  0-300
 
 Smithsonite
-        ZnCO3 +1.0000 H+  =  + 1.0000 HCO3- + 1.0000 Zn++
-        log_k           0.4633
-	-delta_H	-30.5348	kJ/mol	# Calculated enthalpy of reaction	Smithsonite
+        ZnCO3 + H+ = HCO3- + Zn+2
+        log_k 0.4633
+	-delta_H -30.5348 kJ/mol # Calculated enthalpy of reaction Smithsonite
 #	Enthalpy of formation:	-194.26 kcal/mol
-        -analytic -1.6452e+002 -5.0231e-002 5.5925e+003 6.5139e+001 8.7314e+001
+        -analytic -1.6452e+2 -5.0231e-2 5.5925e+3 6.5139e+1 8.7314e+1
 #       -Range:  0-300
 
 Sn
-       Sn +2.0000 H+ +0.5000 O2  =  + 1.0000 H2O + 1.0000 Sn++
-        log_k           47.8615
-	-delta_H	-288.558	kJ/mol	# Calculated enthalpy of reaction	Sn
+       Sn + 2 H+ + 0.5 O2 = H2O + Sn+2
+        log_k 47.8615
+	-delta_H -288.558 kJ/mol # Calculated enthalpy of reaction Sn
 #	Enthalpy of formation:	0 kcal/mol
-        -analytic -1.3075e+002 -3.3807e-002 1.9548e+004 5.0382e+001 -1.3868e+005
+        -analytic -1.3075e+2 -3.3807e-2 1.9548e+4 5.0382e+1 -1.3868e+5
 #       -Range:  0-300
 
 Sn(OH)2
-       Sn(OH)2 +2.0000 H+  =  + 1.0000 Sn++ + 2.0000 H2O
-        log_k           1.8400
-	-delta_H	-19.6891	kJ/mol	# Calculated enthalpy of reaction	Sn(OH)2
+       Sn(OH)2 + 2 H+ = Sn+2 + 2 H2O
+        log_k 1.84
+	-delta_H -19.6891 kJ/mol # Calculated enthalpy of reaction Sn(OH)2
 #	Enthalpy of formation:	-560.774 kJ/mol
-        -analytic -6.1677e+001 -5.3258e-003 3.3656e+003 2.1748e+001 5.7174e+001
+        -analytic -6.1677e+1 -5.3258e-3 3.3656e+3 2.1748e+1 5.7174e+1
 #       -Range:  0-200
 
 Sn(SO4)2
-       Sn(SO4)2  =  + 1.0000 Sn++++ + 2.0000 SO4--
-        log_k           16.0365
-	-delta_H	-159.707	kJ/mol	# Calculated enthalpy of reaction	Sn(SO4)2
+       Sn(SO4)2 = Sn+4 + 2 SO4-2
+        log_k 16.0365
+	-delta_H -159.707 kJ/mol # Calculated enthalpy of reaction Sn(SO4)2
 #	Enthalpy of formation:	-389.4 kcal/mol
-        -analytic 1.7787e+001 -5.1758e-002 3.7671e+003 4.1861e-001 6.3965e+001
+        -analytic 1.7787e+1 -5.1758e-2 3.7671e+3 4.1861e-1 6.3965e+1
 #       -Range:  0-200
 
 Sn3S4
-       Sn3S4 +4.0000 H+  =  + 1.0000 Sn++++ + 2.0000 Sn++ + 4.0000 HS-
-        log_k           -61.9790
-	-delta_H	318.524	kJ/mol	# Calculated enthalpy of reaction	Sn3S4
+       Sn3S4 + 4 H+ = Sn+4 + 2 Sn+2 + 4 HS-
+        log_k -61.979
+	-delta_H 318.524 kJ/mol # Calculated enthalpy of reaction Sn3S4
 #	Enthalpy of formation:	-88.5 kcal/mol
-        -analytic -8.1325e+001 -7.4589e-002 -1.7953e+004 4.1138e+001 -3.0484e+002
+        -analytic -8.1325e+1 -7.4589e-2 -1.7953e+4 4.1138e+1 -3.0484e+2
 #       -Range:  0-200
 
 SnBr2
-       SnBr2  =  + 1.0000 Sn++ + 2.0000 Br-
-        log_k           -1.4369
-	-delta_H	8.24248	kJ/mol	# Calculated enthalpy of reaction	SnBr2
+       SnBr2 = Sn+2 + 2 Br-
+        log_k -1.4369
+	-delta_H 8.24248 kJ/mol # Calculated enthalpy of reaction SnBr2
 #	Enthalpy of formation:	-62.15 kcal/mol
-        -analytic 2.5384e+001 -1.7350e-002 -2.6653e+003 -5.1400e+000 -4.5269e+001
+        -analytic 2.5384e+1 -1.735e-2 -2.6653e+3 -5.14e+0 -4.5269e+1
 #       -Range:  0-200
 
 SnBr4
-       SnBr4  =  + 1.0000 Sn++++ + 4.0000 Br-
-        log_k           11.1272
-	-delta_H	-78.3763	kJ/mol	# Calculated enthalpy of reaction	SnBr4
+       SnBr4 = Sn+4 + 4 Br-
+        log_k 11.1272
+	-delta_H -78.3763 kJ/mol # Calculated enthalpy of reaction SnBr4
 #	Enthalpy of formation:	-377.391 kJ/mol
-        -analytic 1.3516e+001 -5.5193e-002 -8.1888e+001 5.7935e+000 -1.3940e+000
+        -analytic 1.3516e+1 -5.5193e-2 -8.1888e+1 5.7935e+0 -1.394e+0
 #       -Range:  0-200
 
 SnCl2
-       SnCl2  =  + 1.0000 Sn++ + 2.0000 Cl-
-        log_k           0.3225
-	-delta_H	-11.9913	kJ/mol	# Calculated enthalpy of reaction	SnCl2
+       SnCl2 = Sn+2 + 2 Cl-
+        log_k 0.3225
+	-delta_H -11.9913 kJ/mol # Calculated enthalpy of reaction SnCl2
 #	Enthalpy of formation:	-79.1 kcal/mol
-        -analytic 7.9717e+000 -2.1475e-002 -1.1676e+003 1.0749e+000 -1.9829e+001
+        -analytic 7.9717e+0 -2.1475e-2 -1.1676e+3 1.0749e+0 -1.9829e+1
 #       -Range:  0-200
 
 SnSO4
-       SnSO4  =  + 1.0000 SO4-- + 1.0000 Sn++
-        log_k           -23.9293
-	-delta_H	96.232	kJ/mol	# Calculated enthalpy of reaction	SnSO4
+       SnSO4 = SO4-2 + Sn+2
+        log_k -23.9293
+	-delta_H 96.232 kJ/mol # Calculated enthalpy of reaction SnSO4
 #	Enthalpy of formation:	-242.5 kcal/mol
-        -analytic 3.0046e+001 -1.4238e-002 -7.5915e+003 -9.8122e+000 -1.2892e+002
+        -analytic 3.0046e+1 -1.4238e-2 -7.5915e+3 -9.8122e+0 -1.2892e+2
 #       -Range:  0-200
 
 SnSe
-       SnSe  =  + 1.0000 Se-- + 1.0000 Sn++
-        log_k           -32.9506
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	SnSe
+       SnSe = Se-2 + Sn+2
+        log_k -32.9506
+	-delta_H 0 # Not possible to calculate enthalpy of reaction SnSe
 #	Enthalpy of formation:	-21.2 kcal/mol
-        -analytic 4.2342e+000 9.5462e-004 -8.0009e+003 -4.2997e+000 -1.3587e+002
+        -analytic 4.2342e+0 9.5462e-4 -8.0009e+3 -4.2997e+0 -1.3587e+2
 #       -Range:  0-200
 
 SnSe2
-       SnSe2  =  + 1.0000 Sn++++ + 2.0000 Se--
-        log_k           -66.6570
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	SnSe2
+       SnSe2 = Sn+4 + 2 Se-2
+        log_k -66.657
+	-delta_H 0 # Not possible to calculate enthalpy of reaction SnSe2
 #	Enthalpy of formation:	-29.8 kcal/mol
-        -analytic -3.6819e+001 -2.0966e-002 -1.5197e+004 1.1070e+001 -2.5806e+002
+        -analytic -3.6819e+1 -2.0966e-2 -1.5197e+4 1.107e+1 -2.5806e+2
 #       -Range:  0-200
 
 Soddyite
-        (UO2)2SiO4:2H2O +4.0000 H+  =  + 1.0000 SiO2 + 2.0000 UO2++ + 4.0000 H2O
-        log_k           0.3920
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Soddyite
+        (UO2)2SiO4:2H2O + 4 H+ = SiO2 + 2 UO2+2 + 4 H2O
+        log_k 0.392
+	-delta_H 0 # Not possible to calculate enthalpy of reaction Soddyite
 #	Enthalpy of formation:	0 kcal/mol
 
 Sphaerocobaltite
-        CoCO3 +1.0000 H+  =  + 1.0000 Co++ + 1.0000 HCO3-
-        log_k           -0.2331
-	-delta_H	-30.7064	kJ/mol	# Calculated enthalpy of reaction	Sphaerocobaltite
+        CoCO3 + H+ = Co+2 + HCO3-
+        log_k -0.2331
+	-delta_H -30.7064 kJ/mol # Calculated enthalpy of reaction Sphaerocobaltite
 #	Enthalpy of formation:	-171.459 kcal/mol
-        -analytic -1.5709e+002 -4.8957e-002 5.3158e+003 6.2075e+001 8.2995e+001
+        -analytic -1.5709e+2 -4.8957e-2 5.3158e+3 6.2075e+1 8.2995e+1
 #       -Range:  0-300
 
 Sphalerite
-        ZnS +1.0000 H+  =  + 1.0000 HS- + 1.0000 Zn++
-        log_k           -11.4400
-	-delta_H	35.5222	kJ/mol	# Calculated enthalpy of reaction	Sphalerite
+        ZnS + H+ = HS- + Zn+2
+        log_k -11.44
+	-delta_H 35.5222 kJ/mol # Calculated enthalpy of reaction Sphalerite
 #	Enthalpy of formation:	-49 kcal/mol
-        -analytic -1.5497e+002 -4.8953e-002 1.7850e+003 6.1472e+001 2.7899e+001
+        -analytic -1.5497e+2 -4.8953e-2 1.785e+3 6.1472e+1 2.7899e+1
 #       -Range:  0-300
 
 Spinel
-        Al2MgO4 +8.0000 H+  =  + 1.0000 Mg++ + 2.0000 Al+++ + 4.0000 H2O
-        log_k           37.6295
-	-delta_H	-398.108	kJ/mol	# Calculated enthalpy of reaction	Spinel
+        Al2MgO4 + 8 H+ = Mg+2 + 2 Al+3 + 4 H2O
+        log_k 37.6295
+	-delta_H -398.108 kJ/mol # Calculated enthalpy of reaction Spinel
 #	Enthalpy of formation:	-546.847 kcal/mol
-        -analytic -3.3895e+002 -8.3595e-002 2.9251e+004 1.2260e+002 4.5654e+002
+        -analytic -3.3895e+2 -8.3595e-2 2.9251e+4 1.226e+2 4.5654e+2
 #       -Range:  0-300
 
 Spinel-Co
-        Co3O4 +8.0000 H+  =  + 1.0000 Co++ + 2.0000 Co+++ + 4.0000 H2O
-        log_k           -6.4852
-	-delta_H	-126.415	kJ/mol	# Calculated enthalpy of reaction	Spinel-Co
+        Co3O4 + 8 H+ = Co+2 + 2 Co+3 + 4 H2O
+        log_k -6.4852
+	-delta_H -126.415 kJ/mol # Calculated enthalpy of reaction Spinel-Co
 #	Enthalpy of formation:	-891 kJ/mol
-        -analytic -3.2239e+002 -8.0782e-002 1.4635e+004 1.1755e+002 2.2846e+002
+        -analytic -3.2239e+2 -8.0782e-2 1.4635e+4 1.1755e+2 2.2846e+2
 #       -Range:  0-300
 
 Spodumene
-        LiAlSi2O6 +4.0000 H+  =  + 1.0000 Al+++ + 1.0000 Li+ + 2.0000 H2O + 2.0000 SiO2
-        log_k           6.9972
-	-delta_H	-89.1817	kJ/mol	# Calculated enthalpy of reaction	Spodumene
+        LiAlSi2O6 + 4 H+ = Al+3 + Li+ + 2 H2O + 2 SiO2
+        log_k 6.9972
+	-delta_H -89.1817 kJ/mol # Calculated enthalpy of reaction Spodumene
 #	Enthalpy of formation:	-3054.75 kJ/mol
-        -analytic -9.8111e+000 2.1191e-003 9.6920e+003 -3.0484e+000 -7.8822e+005
+        -analytic -9.8111e+0 2.1191e-3 9.692e+3 -3.0484e+0 -7.8822e+5
 #       -Range:  0-300
 
 Sr
-       Sr +2.0000 H+ +0.5000 O2  =  + 1.0000 H2O + 1.0000 Sr++
-        log_k           141.7816
-	-delta_H	-830.679	kJ/mol	# Calculated enthalpy of reaction	Sr
+       Sr + 2 H+ + 0.5 O2 = H2O + Sr+2
+        log_k 141.7816
+	-delta_H -830.679 kJ/mol # Calculated enthalpy of reaction Sr
 #	Enthalpy of formation:	0 kJ/mol
-        -analytic -1.6271e+002 -3.1212e-002 5.1520e+004 5.9178e+001 -4.8390e+005
+        -analytic -1.6271e+2 -3.1212e-2 5.152e+4 5.9178e+1 -4.839e+5
 #       -Range:  0-300
 
 Sr(NO3)2
-       Sr(NO3)2  =  + 1.0000 Sr++ + 2.0000 NO3-
-        log_k           1.1493
-	-delta_H	13.7818	kJ/mol	# Calculated enthalpy of reaction	Sr(NO3)2
+       Sr(NO3)2 = Sr+2 + 2 NO3-
+        log_k 1.1493
+	-delta_H 13.7818 kJ/mol # Calculated enthalpy of reaction Sr(NO3)2
 #	Enthalpy of formation:	-978.311 kJ/mol
-        -analytic 2.8914e+000 -1.2487e-002 -1.4872e+003 2.8124e+000 -2.5256e+001
+        -analytic 2.8914e+0 -1.2487e-2 -1.4872e+3 2.8124e+0 -2.5256e+1
 #       -Range:  0-200
 
 Sr(NO3)2:4H2O
-       Sr(NO3)2:4H2O  =  + 1.0000 Sr++ + 2.0000 NO3- + 4.0000 H2O
-        log_k           0.6976
-	-delta_H	47.9045	kJ/mol	# Calculated enthalpy of reaction	Sr(NO3)2:4H2O
+       Sr(NO3)2:4H2O = Sr+2 + 2 NO3- + 4 H2O
+        log_k 0.6976
+	-delta_H 47.9045 kJ/mol # Calculated enthalpy of reaction Sr(NO3)2:4H2O
 #	Enthalpy of formation:	-2155.79 kJ/mol
-        -analytic -8.4518e+001 -9.1155e-003 1.0856e+003 3.4061e+001 1.8464e+001
+        -analytic -8.4518e+1 -9.1155e-3 1.0856e+3 3.4061e+1 1.8464e+1
 #       -Range:  0-200
 
 Sr(OH)2
-       Sr(OH)2 +2.0000 H+  =  + 1.0000 Sr++ + 2.0000 H2O
-        log_k           27.5229
-	-delta_H	-153.692	kJ/mol	# Calculated enthalpy of reaction	Sr(OH)2
+       Sr(OH)2 + 2 H+ = Sr+2 + 2 H2O
+        log_k 27.5229
+	-delta_H -153.692 kJ/mol # Calculated enthalpy of reaction Sr(OH)2
 #	Enthalpy of formation:	-968.892 kJ/mol
-        -analytic -5.1871e+001 -2.9123e-003 1.0175e+004 1.8643e+001 1.7280e+002
+        -analytic -5.1871e+1 -2.9123e-3 1.0175e+4 1.8643e+1 1.728e+2
 #       -Range:  0-200
 
 Sr2SiO4
-       Sr2SiO4 +4.0000 H+  =  + 1.0000 SiO2 + 2.0000 H2O + 2.0000 Sr++
-        log_k           42.8076
-	-delta_H	-244.583	kJ/mol	# Calculated enthalpy of reaction	Sr2SiO4
+       Sr2SiO4 + 4 H+ = SiO2 + 2 H2O + 2 Sr+2
+        log_k 42.8076
+	-delta_H -244.583 kJ/mol # Calculated enthalpy of reaction Sr2SiO4
 #	Enthalpy of formation:	-2306.61 kJ/mol
-        -analytic 3.0319e+001 2.0204e-003 1.2729e+004 -1.1584e+001 -1.9480e+005
+        -analytic 3.0319e+1 2.0204e-3 1.2729e+4 -1.1584e+1 -1.948e+5
 #       -Range:  0-300
 
 Sr3(AsO4)2
-       Sr3(AsO4)2 +4.0000 H+  =  + 2.0000 H2AsO4- + 3.0000 Sr++
-        log_k           20.6256
-	-delta_H	-152.354	kJ/mol	# Calculated enthalpy of reaction	Sr3(AsO4)2
+       Sr3(AsO4)2 + 4 H+ = 2 H2AsO4- + 3 Sr+2
+        log_k 20.6256
+	-delta_H -152.354 kJ/mol # Calculated enthalpy of reaction Sr3(AsO4)2
 #	Enthalpy of formation:	-3319.49 kJ/mol
-        -analytic -8.4749e+001 -2.9367e-002 9.5849e+003 3.3126e+001 1.6279e+002
+        -analytic -8.4749e+1 -2.9367e-2 9.5849e+3 3.3126e+1 1.6279e+2
 #       -Range:  0-200
 
 SrBr2
-       SrBr2  =  + 1.0000 Sr++ + 2.0000 Br-
-        log_k           13.1128
-	-delta_H	-75.106	kJ/mol	# Calculated enthalpy of reaction	SrBr2
+       SrBr2 = Sr+2 + 2 Br-
+        log_k 13.1128
+	-delta_H -75.106 kJ/mol # Calculated enthalpy of reaction SrBr2
 #	Enthalpy of formation:	-718.808 kJ/mol
-        -analytic -1.8512e+002 -7.2423e-002 7.6861e+003 7.8401e+001 1.1999e+002
+        -analytic -1.8512e+2 -7.2423e-2 7.6861e+3 7.8401e+1 1.1999e+2
 #       -Range:  0-300
 
 SrBr2:6H2O
-       SrBr2:6H2O  =  + 1.0000 Sr++ + 2.0000 Br- + 6.0000 H2O
-        log_k           3.6678
-	-delta_H	23.367	kJ/mol	# Calculated enthalpy of reaction	SrBr2:6H2O
+       SrBr2:6H2O = Sr+2 + 2 Br- + 6 H2O
+        log_k 3.6678
+	-delta_H 23.367 kJ/mol # Calculated enthalpy of reaction SrBr2:6H2O
 #	Enthalpy of formation:	-2532.31 kJ/mol
-        -analytic -2.2470e+002 -6.7920e-002 4.9432e+003 9.3758e+001 7.7200e+001
+        -analytic -2.247e+2 -6.792e-2 4.9432e+3 9.3758e+1 7.72e+1
 #       -Range:  0-300
 
 SrBr2:H2O
-       SrBr2:H2O  =  + 1.0000 H2O + 1.0000 Sr++ + 2.0000 Br-
-        log_k           9.6057
-	-delta_H	-47.5853	kJ/mol	# Calculated enthalpy of reaction	SrBr2:H2O
+       SrBr2:H2O = H2O + Sr+2 + 2 Br-
+        log_k 9.6057
+	-delta_H -47.5853 kJ/mol # Calculated enthalpy of reaction SrBr2:H2O
 #	Enthalpy of formation:	-1032.17 kJ/mol
-        -analytic -1.9103e+002 -7.1402e-002 6.6358e+003 8.0673e+001 1.0360e+002
+        -analytic -1.9103e+2 -7.1402e-2 6.6358e+3 8.0673e+1 1.036e+2
 #       -Range:  0-300
 
 SrCl2
-       SrCl2  =  + 1.0000 Sr++ + 2.0000 Cl-
-        log_k           7.9389
-	-delta_H	-55.0906	kJ/mol	# Calculated enthalpy of reaction	SrCl2
+       SrCl2 = Sr+2 + 2 Cl-
+        log_k 7.9389
+	-delta_H -55.0906 kJ/mol # Calculated enthalpy of reaction SrCl2
 #	Enthalpy of formation:	-829.976 kJ/mol
-        -analytic -2.0097e+002 -7.6193e-002 7.0396e+003 8.4050e+001 1.0991e+002
+        -analytic -2.0097e+2 -7.6193e-2 7.0396e+3 8.405e+1 1.0991e+2
 #       -Range:  0-300
 
 SrCl2:2H2O
-       SrCl2:2H2O  =  + 1.0000 Sr++ + 2.0000 Cl- + 2.0000 H2O
-        log_k           3.3248
-	-delta_H	-17.7313	kJ/mol	# Calculated enthalpy of reaction	SrCl2:2H2O
+       SrCl2:2H2O = Sr+2 + 2 Cl- + 2 H2O
+        log_k 3.3248
+	-delta_H -17.7313 kJ/mol # Calculated enthalpy of reaction SrCl2:2H2O
 #	Enthalpy of formation:	-1439.01 kJ/mol
-        -analytic -2.1551e+002 -7.4349e-002 5.9400e+003 8.9330e+001 9.2752e+001
+        -analytic -2.1551e+2 -7.4349e-2 5.94e+3 8.933e+1 9.2752e+1
 #       -Range:  0-300
 
 SrCl2:6H2O
-       SrCl2:6H2O  =  + 1.0000 Sr++ + 2.0000 Cl- + 6.0000 H2O
-        log_k           1.5038
-	-delta_H	24.6964	kJ/mol	# Calculated enthalpy of reaction	SrCl2:6H2O
+       SrCl2:6H2O = Sr+2 + 2 Cl- + 6 H2O
+        log_k 1.5038
+	-delta_H 24.6964 kJ/mol # Calculated enthalpy of reaction SrCl2:6H2O
 #	Enthalpy of formation:	-2624.79 kJ/mol
-        -analytic -1.3225e+002 -1.8260e-002 3.7077e+003 5.1224e+001 6.3008e+001
+        -analytic -1.3225e+2 -1.826e-2 3.7077e+3 5.1224e+1 6.3008e+1
 #       -Range:  0-200
 
 SrCl2:H2O
-       SrCl2:H2O  =  + 1.0000 H2O + 1.0000 Sr++ + 2.0000 Cl-
-        log_k           4.7822
-	-delta_H	-33.223	kJ/mol	# Calculated enthalpy of reaction	SrCl2:H2O
+       SrCl2:H2O = H2O + Sr+2 + 2 Cl-
+        log_k 4.7822
+	-delta_H -33.223 kJ/mol # Calculated enthalpy of reaction SrCl2:H2O
 #	Enthalpy of formation:	-1137.68 kJ/mol
-        -analytic -2.1825e+002 -7.7851e-002 6.5957e+003 9.0555e+001 1.0298e+002
+        -analytic -2.1825e+2 -7.7851e-2 6.5957e+3 9.0555e+1 1.0298e+2
 #       -Range:  0-300
 
 SrCrO4
-       SrCrO4  =  + 1.0000 CrO4-- + 1.0000 Sr++
-        log_k           -3.8849
-	-delta_H	-1.73636	kJ/mol	# Calculated enthalpy of reaction	SrCrO4
+       SrCrO4 = CrO4-2 + Sr+2
+        log_k -3.8849
+	-delta_H -1.73636 kJ/mol # Calculated enthalpy of reaction SrCrO4
 #	Enthalpy of formation:	-341.855 kcal/mol
-        -analytic 2.3424e+001 -1.5589e-002 -2.1393e+003 -6.2628e+000 -3.6337e+001
+        -analytic 2.3424e+1 -1.5589e-2 -2.1393e+3 -6.2628e+0 -3.6337e+1
 #       -Range:  0-200
 
 SrF2
-       SrF2  =  + 1.0000 Sr++ + 2.0000 F-
-        log_k           -8.5400
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	SrF2
+       SrF2 = Sr+2 + 2 F-
+        log_k -8.54
+	-delta_H 0 # Not possible to calculate enthalpy of reaction SrF2
 #	Enthalpy of formation:	0 kcal/mol
 
 SrHPO4
-       SrHPO4  =  + 1.0000 HPO4-- + 1.0000 Sr++
-        log_k           -6.2416
-	-delta_H	-19.7942	kJ/mol	# Calculated enthalpy of reaction	SrHPO4
+       SrHPO4 = HPO4-2 + Sr+2
+        log_k -6.2416
+	-delta_H -19.7942 kJ/mol # Calculated enthalpy of reaction SrHPO4
 #	Enthalpy of formation:	-1823.19 kJ/mol
-        -analytic 5.4057e+000 -1.8533e-002 -8.2021e+002 -1.3667e+000 -1.3930e+001
+        -analytic 5.4057e+0 -1.8533e-2 -8.2021e+2 -1.3667e+0 -1.393e+1
 #       -Range:  0-200
 
 SrI2
-       SrI2  =  + 1.0000 Sr++ + 2.0000 I-
-        log_k           19.2678
-	-delta_H	-103.218	kJ/mol	# Calculated enthalpy of reaction	SrI2
+       SrI2 = Sr+2 + 2 I-
+        log_k 19.2678
+	-delta_H -103.218 kJ/mol # Calculated enthalpy of reaction SrI2
 #	Enthalpy of formation:	-561.494 kJ/mol
-        -analytic -1.8168e+002 -7.2083e-002 9.0759e+003 7.7577e+001 1.4167e+002
+        -analytic -1.8168e+2 -7.2083e-2 9.0759e+3 7.7577e+1 1.4167e+2
 #       -Range:  0-300
 
 SrO
-       SrO +2.0000 H+  =  + 1.0000 H2O + 1.0000 Sr++
-        log_k           41.8916
-	-delta_H	-243.875	kJ/mol	# Calculated enthalpy of reaction	SrO
+       SrO + 2 H+ = H2O + Sr+2
+        log_k 41.8916
+	-delta_H -243.875 kJ/mol # Calculated enthalpy of reaction SrO
 #	Enthalpy of formation:	-592.871 kJ/mol
-        -analytic -5.8463e+001 -1.4240e-002 1.4417e+004 2.2725e+001 2.2499e+002
+        -analytic -5.8463e+1 -1.424e-2 1.4417e+4 2.2725e+1 2.2499e+2
 #       -Range:  0-300
 
 SrS
-       SrS +1.0000 H+  =  + 1.0000 HS- + 1.0000 Sr++
-        log_k           14.7284
-	-delta_H	-93.3857	kJ/mol	# Calculated enthalpy of reaction	SrS
+       SrS + H+ = HS- + Sr+2
+        log_k 14.7284
+	-delta_H -93.3857 kJ/mol # Calculated enthalpy of reaction SrS
 #	Enthalpy of formation:	-473.63 kJ/mol
-        -analytic -1.3048e+002 -4.4837e-002 7.8429e+003 5.3442e+001 1.2242e+002
+        -analytic -1.3048e+2 -4.4837e-2 7.8429e+3 5.3442e+1 1.2242e+2
 #       -Range:  0-300
 
 SrSeO4
-       SrSeO4  =  + 1.0000 SeO4-- + 1.0000 Sr++
-        log_k           -4.4000
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	SrSeO4
+       SrSeO4 = SeO4-2 + Sr+2
+        log_k -4.4
+	-delta_H 0 # Not possible to calculate enthalpy of reaction SrSeO4
 #	Enthalpy of formation:	0 kcal/mol
 
 SrSiO3
-       SrSiO3 +2.0000 H+  =  + 1.0000 H2O + 1.0000 SiO2 + 1.0000 Sr++
-        log_k           14.8438
-	-delta_H	-79.6112	kJ/mol	# Calculated enthalpy of reaction	SrSiO3
+       SrSiO3 + 2 H+ = H2O + SiO2 + Sr+2
+        log_k 14.8438
+	-delta_H -79.6112 kJ/mol # Calculated enthalpy of reaction SrSiO3
 #	Enthalpy of formation:	-1634.83 kJ/mol
-        -analytic 2.2592e+001 6.0821e-003 5.9982e+003 -1.0213e+001 -3.9529e+005
+        -analytic 2.2592e+1 6.0821e-3 5.9982e+3 -1.0213e+1 -3.9529e+5
 #       -Range:  0-300
 
 SrUO4(alpha)
-       SrUO4 +4.0000 H+  =  + 1.0000 Sr++ + 1.0000 UO2++ + 2.0000 H2O
-        log_k           19.1650
-	-delta_H	-151.984	kJ/mol	# Calculated enthalpy of reaction	SrUO4(alpha)
+       SrUO4 + 4 H+ = Sr+2 + UO2+2 + 2 H2O
+        log_k 19.165
+	-delta_H -151.984 kJ/mol # Calculated enthalpy of reaction SrUO4(alpha)
 #	Enthalpy of formation:	-1989.6 kJ/mol
-        -analytic -7.4169e+001 -1.6686e-002 9.8721e+003 2.6345e+001 1.5407e+002
+        -analytic -7.4169e+1 -1.6686e-2 9.8721e+3 2.6345e+1 1.5407e+2
 #       -Range:  0-300
 
 SrZrO3
-       SrZrO3 +4.0000 H+  =  + 1.0000 H2O + 1.0000 Sr++ + 1.0000 Zr(OH)2++
-        log_k           -131.4664
-	-delta_H	706.983	kJ/mol	# Calculated enthalpy of reaction	SrZrO3
+       SrZrO3 + 4 H+ = H2O + Sr+2 + Zr(OH)2+2
+        log_k -131.4664
+	-delta_H 706.983 kJ/mol # Calculated enthalpy of reaction SrZrO3
 #	Enthalpy of formation:	-629.677 kcal/mol
-        -analytic -5.8512e+001 -9.5738e-003 -3.5254e+004 1.9459e+001 -5.9865e+002
+        -analytic -5.8512e+1 -9.5738e-3 -3.5254e+4 1.9459e+1 -5.9865e+2
 #       -Range:  0-200
 
 Starkeyite
-        MgSO4:4H2O  =  + 1.0000 Mg++ + 1.0000 SO4-- + 4.0000 H2O
-        log_k           -0.9999
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Starkeyite
+        MgSO4:4H2O = Mg+2 + SO4-2 + 4 H2O
+        log_k -0.9999
+	-delta_H 0 # Not possible to calculate enthalpy of reaction Starkeyite
 #	Enthalpy of formation:	0 kcal/mol
 
 Stibnite
-        Sb2S3 +6.0000 H2O  =  + 2.0000 Sb(OH)3 + 3.0000 H+ + 3.0000 HS-
-        log_k           -53.1100
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Stibnite
+        Sb2S3 + 6 H2O = 2 Sb(OH)3 + 3 H+ + 3 HS-
+        log_k -53.11
+	-delta_H 0 # Not possible to calculate enthalpy of reaction Stibnite
 #	Enthalpy of formation:	0 kcal/mol
-        -analytic 2.5223e+001 -5.9186e-002 -2.0860e+004 3.6892e+000 -3.2551e+002
+        -analytic 2.5223e+1 -5.9186e-2 -2.086e+4 3.6892e+0 -3.2551e+2
 #       -Range:  0-300
 
 Stilbite
-        Ca1.019Na.136K.006Al2.18Si6.82O18:7.33H2O +8.7200 H+  =  + 0.0060 K+ + 0.1360 Na+ + 1.0190 Ca++ + 2.1800 Al+++ + 6.8200 SiO2 + 11.6900 H2O
-        log_k           1.0545
-	-delta_H	-83.0019	kJ/mol	# Calculated enthalpy of reaction	Stilbite
+        Ca1.019Na.136K.006Al2.18Si6.82O18:7.33H2O + 8.72 H+ = 0.006 K+ + 0.136 Na+ + 1.019 Ca+2 + 2.18 Al+3 + 6.82 SiO2 + 11.69 H2O
+        log_k 1.0545
+	-delta_H -83.0019 kJ/mol # Calculated enthalpy of reaction Stilbite
 #	Enthalpy of formation:	-11005.7 kJ/mol
-        -analytic -2.4483e+001 3.0987e-002 2.8013e+004 -1.5802e+001 -3.4491e+006
+        -analytic -2.4483e+1 3.0987e-2 2.8013e+4 -1.5802e+1 -3.4491e+6
 #       -Range:  0-300
 
 Stilleite
-        ZnSe  =  + 1.0000 Se-- + 1.0000 Zn++
-        log_k           -23.9693
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Stilleite
+        ZnSe = Se-2 + Zn+2
+        log_k -23.9693
+	-delta_H 0 # Not possible to calculate enthalpy of reaction Stilleite
 #	Enthalpy of formation:	-37.97 kcal/mol
-        -analytic -6.1948e+001 -1.7004e-002 -2.4498e+003 2.0712e+001 -3.8209e+001
+        -analytic -6.1948e+1 -1.7004e-2 -2.4498e+3 2.0712e+1 -3.8209e+1
 #       -Range:  0-300
 
 Strengite
-        FePO4:2H2O +1.0000 H+  =  + 1.0000 Fe+++ + 1.0000 HPO4-- + 2.0000 H2O
-        log_k           -11.3429
-	-delta_H	-37.107	kJ/mol	# Calculated enthalpy of reaction	Strengite
+        FePO4:2H2O + H+ = Fe+3 + HPO4-2 + 2 H2O
+        log_k -11.3429
+	-delta_H -37.107 kJ/mol # Calculated enthalpy of reaction Strengite
 #	Enthalpy of formation:	-1876.23 kJ/mol
-        -analytic -2.7752e+002 -9.4014e-002 7.6862e+003 1.0846e+002 1.2002e+002
+        -analytic -2.7752e+2 -9.4014e-2 7.6862e+3 1.0846e+2 1.2002e+2
 #       -Range:  0-300
 
 Strontianite
-        SrCO3 +1.0000 H+  =  + 1.0000 HCO3- + 1.0000 Sr++
-        log_k           -0.3137
-	-delta_H	-8.23411	kJ/mol	# Calculated enthalpy of reaction	Strontianite
+        SrCO3 + H+ = HCO3- + Sr+2
+        log_k -0.3137
+	-delta_H -8.23411 kJ/mol # Calculated enthalpy of reaction Strontianite
 #	Enthalpy of formation:	-294.6 kcal/mol
-        -analytic -1.3577e+002 -4.4884e-002 3.5729e+003 5.5296e+001 5.5791e+001
+        -analytic -1.3577e+2 -4.4884e-2 3.5729e+3 5.5296e+1 5.5791e+1
 #       -Range:  0-300
 
 Sylvite
-        KCl  =  + 1.0000 Cl- + 1.0000 K+
-        log_k           0.8459
-	-delta_H	17.4347	kJ/mol	# Calculated enthalpy of reaction	Sylvite
+        KCl = Cl- + K+
+        log_k 0.8459
+	-delta_H 17.4347 kJ/mol # Calculated enthalpy of reaction Sylvite
 #	Enthalpy of formation:	-104.37 kcal/mol
-        -analytic -8.1204e+001 -3.3074e-002 8.2819e+002 3.6014e+001 1.2947e+001
+        -analytic -8.1204e+1 -3.3074e-2 8.2819e+2 3.6014e+1 1.2947e+1
 #       -Range:  0-300
 
 Syngenite
-        K2Ca(SO4)2:H2O  =  + 1.0000 Ca++ + 1.0000 H2O + 2.0000 K+ + 2.0000 SO4--
-        log_k           -7.6001
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Syngenite
+        K2Ca(SO4)2:H2O = Ca+2 + H2O + 2 K+ + 2 SO4-2
+        log_k -7.6001
+	-delta_H 0 # Not possible to calculate enthalpy of reaction Syngenite
 #	Enthalpy of formation:	0 kcal/mol
 
 Tachyhydrite
-        Mg2CaCl6:12H2O  =  + 1.0000 Ca++ + 2.0000 Mg++ + 6.0000 Cl- + 12.0000 H2O
-        log_k           17.1439
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Tachyhydrite
+        Mg2CaCl6:12H2O = Ca+2 + 2 Mg+2 + 6 Cl- + 12 H2O
+        log_k 17.1439
+	-delta_H 0 # Not possible to calculate enthalpy of reaction Tachyhydrite
 #	Enthalpy of formation:	0 kcal/mol
 
 Talc
-        Mg3Si4O10(OH)2 +6.0000 H+  =  + 3.0000 Mg++ + 4.0000 H2O + 4.0000 SiO2
-        log_k           21.1383
-	-delta_H	-148.737	kJ/mol	# Calculated enthalpy of reaction	Talc
+        Mg3Si4O10(OH)2 + 6 H+ = 3 Mg+2 + 4 H2O + 4 SiO2
+        log_k 21.1383
+	-delta_H -148.737 kJ/mol # Calculated enthalpy of reaction Talc
 #	Enthalpy of formation:	-1410.92 kcal/mol
-        -analytic 1.1164e+001 2.4724e-002 1.9810e+004 -1.7568e+001 -1.8241e+006
+        -analytic 1.1164e+1 2.4724e-2 1.981e+4 -1.7568e+1 -1.8241e+6
 #       -Range:  0-300
 
 Tarapacaite
-        K2CrO4  =  + 1.0000 CrO4-- + 2.0000 K+
-        log_k           -0.4037
-	-delta_H	17.8238	kJ/mol	# Calculated enthalpy of reaction	Tarapacaite
+        K2CrO4 = CrO4-2 + 2 K+
+        log_k -0.4037
+	-delta_H 17.8238 kJ/mol # Calculated enthalpy of reaction Tarapacaite
 #	Enthalpy of formation:	-335.4 kcal/mol
-        -analytic 2.7953e+001 -1.0863e-002 -2.7589e+003 -6.4154e+000 -4.6859e+001
+        -analytic 2.7953e+1 -1.0863e-2 -2.7589e+3 -6.4154e+0 -4.6859e+1
 #       -Range:  0-200
 
 Tb
-       Tb +3.0000 H+ +0.7500 O2  =  + 1.0000 Tb+++ + 1.5000 H2O
-        log_k           181.4170
-	-delta_H	-1117.97	kJ/mol	# Calculated enthalpy of reaction	Tb
+       Tb + 3 H+ + 0.75 O2 = Tb+3 + 1.5 H2O
+        log_k 181.417
+	-delta_H -1117.97 kJ/mol # Calculated enthalpy of reaction Tb
 #	Enthalpy of formation:	0 kJ/mol
-        -analytic -5.2354e+001 -2.6920e-002 5.8391e+004 1.8555e+001 9.1115e+002
+        -analytic -5.2354e+1 -2.692e-2 5.8391e+4 1.8555e+1 9.1115e+2
 #       -Range:  0-300
 
 Tb(OH)3
-       Tb(OH)3 +3.0000 H+  =  + 1.0000 Tb+++ + 3.0000 H2O
-        log_k           15.6852
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Tb(OH)3
+       Tb(OH)3 + 3 H+ = Tb+3 + 3 H2O
+        log_k 15.6852
+	-delta_H 0 # Not possible to calculate enthalpy of reaction Tb(OH)3
 #	Enthalpy of formation:	0 kcal/mol
 
 Tb(OH)3(am)
-       Tb(OH)3 +3.0000 H+  =  + 1.0000 Tb+++ + 3.0000 H2O
-        log_k           18.7852
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Tb(OH)3(am)
+       Tb(OH)3 + 3 H+ = Tb+3 + 3 H2O
+        log_k 18.7852
+	-delta_H 0 # Not possible to calculate enthalpy of reaction Tb(OH)3(am)
 #	Enthalpy of formation:	0 kcal/mol
 
 Tb2(CO3)3
-       Tb2(CO3)3 +3.0000 H+  =  + 2.0000 Tb+++ + 3.0000 HCO3-
-        log_k           -3.2136
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Tb2(CO3)3
+       Tb2(CO3)3 + 3 H+ = 2 Tb+3 + 3 HCO3-
+        log_k -3.2136
+	-delta_H 0 # Not possible to calculate enthalpy of reaction Tb2(CO3)3
 #	Enthalpy of formation:	0 kcal/mol
 
 Tb2O3
-       Tb2O3 +6.0000 H+  =  + 2.0000 Tb+++ + 3.0000 H2O
-        log_k           47.1000
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Tb2O3
+       Tb2O3 + 6 H+ = 2 Tb+3 + 3 H2O
+        log_k 47.1
+	-delta_H 0 # Not possible to calculate enthalpy of reaction Tb2O3
 #	Enthalpy of formation:	0 kcal/mol
 
 TbF3:.5H2O
-       TbF3:.5H2O  =  + 0.5000 H2O + 1.0000 Tb+++ + 3.0000 F-
-        log_k           -16.7000
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	TbF3:.5H2O
+       TbF3:.5H2O = 0.5 H2O + Tb+3 + 3 F-
+        log_k -16.7
+	-delta_H 0 # Not possible to calculate enthalpy of reaction TbF3:.5H2O
 #	Enthalpy of formation:	0 kcal/mol
 
 TbPO4:10H2O
-       TbPO4:10H2O +1.0000 H+  =  + 1.0000 HPO4-- + 1.0000 Tb+++ + 10.0000 H2O
-        log_k           -11.9782
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	TbPO4:10H2O
+       TbPO4:10H2O + H+ = HPO4-2 + Tb+3 + 10 H2O
+        log_k -11.9782
+	-delta_H 0 # Not possible to calculate enthalpy of reaction TbPO4:10H2O
 #	Enthalpy of formation:	0 kcal/mol
 
 Tc
-       Tc +1.7500 O2 +0.5000 H2O  =  + 1.0000 H+ + 1.0000 TcO4-
-        log_k           93.5811
-	-delta_H	-552.116	kJ/mol	# Calculated enthalpy of reaction	Tc
+       Tc + 1.75 O2 + 0.5 H2O = H+ + TcO4-
+        log_k 93.5811
+	-delta_H -552.116 kJ/mol # Calculated enthalpy of reaction Tc
 #	Enthalpy of formation:	0 kJ/mol
-        -analytic 2.2670e+001 -1.2050e-002 3.0174e+004 -8.4053e+000 -5.2577e+005
+        -analytic 2.267e+1 -1.205e-2 3.0174e+4 -8.4053e+0 -5.2577e+5
 #       -Range:  0-300
 
 Tc(OH)2
-       Tc(OH)2 +3.0000 H+ +0.2500 O2  =  + 1.0000 Tc+++ + 2.5000 H2O
-        log_k           5.2714
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Tc(OH)2
+       Tc(OH)2 + 3 H+ + 0.25 O2 = Tc+3 + 2.5 H2O
+        log_k 5.2714
+	-delta_H 0 # Not possible to calculate enthalpy of reaction Tc(OH)2
 #	Enthalpy of formation:	0 kcal/mol
 
 Tc(OH)3
-       Tc(OH)3 +3.0000 H+  =  + 1.0000 Tc+++ + 3.0000 H2O
-        log_k           -9.2425
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Tc(OH)3
+       Tc(OH)3 + 3 H+ = Tc+3 + 3 H2O
+        log_k -9.2425
+	-delta_H 0 # Not possible to calculate enthalpy of reaction Tc(OH)3
 #	Enthalpy of formation:	0 kcal/mol
 
 Tc2O7
-       Tc2O7 +1.0000 H2O  =  + 2.0000 H+ + 2.0000 TcO4-
-        log_k           13.1077
-	-delta_H	-26.5357	kJ/mol	# Calculated enthalpy of reaction	Tc2O7
+       Tc2O7 + H2O = 2 H+ + 2 TcO4-
+        log_k 13.1077
+	-delta_H -26.5357 kJ/mol # Calculated enthalpy of reaction Tc2O7
 #	Enthalpy of formation:	-1120.16 kJ/mol
-        -analytic 8.7535e+001 1.5366e-002 -1.1919e+003 -3.0317e+001 -2.0271e+001
+        -analytic 8.7535e+1 1.5366e-2 -1.1919e+3 -3.0317e+1 -2.0271e+1
 #       -Range:  0-200
 
 Tc2S7
-       Tc2S7 +8.0000 H2O  =  + 2.0000 TcO4- + 7.0000 HS- + 9.0000 H+
-        log_k           -230.2410
-	-delta_H	1356.41	kJ/mol	# Calculated enthalpy of reaction	Tc2S7
+       Tc2S7 + 8 H2O = 2 TcO4- + 7 HS- + 9 H+
+        log_k -230.241
+	-delta_H 1356.41 kJ/mol # Calculated enthalpy of reaction Tc2S7
 #	Enthalpy of formation:	-615 kJ/mol
-        -analytic 2.4560e+002 -4.3355e-002 -8.4192e+004 -7.2967e+001 -1.4298e+003
+        -analytic 2.456e+2 -4.3355e-2 -8.4192e+4 -7.2967e+1 -1.4298e+3
 #       -Range:  0-200
 
 Tc3O4
-       Tc3O4 +9.0000 H+ +0.2500 O2  =  + 3.0000 Tc+++ + 4.5000 H2O
-        log_k           -19.2271
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Tc3O4
+       Tc3O4 + 9 H+ + 0.25 O2 = 3 Tc+3 + 4.5 H2O
+        log_k -19.2271
+	-delta_H 0 # Not possible to calculate enthalpy of reaction Tc3O4
 #	Enthalpy of formation:	0 kcal/mol
 
 Tc4O7
-       Tc4O7 +10.0000 H+  =  + 2.0000 Tc+++ + 2.0000 TcO++ + 5.0000 H2O
-        log_k           -26.0149
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Tc4O7
+       Tc4O7 + 10 H+ = 2 Tc+3 + 2 TcO+2 + 5 H2O
+        log_k -26.0149
+	-delta_H 0 # Not possible to calculate enthalpy of reaction Tc4O7
 #	Enthalpy of formation:	0 kcal/mol
 
 TcO2:2H2O(am)
-       TcO2:2H2O +2.0000 H+  =  + 1.0000 TcO++ + 3.0000 H2O
-        log_k           -4.2319
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	TcO2:2H2O(am)
+       TcO2:2H2O + 2 H+ = TcO+2 + 3 H2O
+        log_k -4.2319
+	-delta_H 0 # Not possible to calculate enthalpy of reaction TcO2:2H2O(am)
 #	Enthalpy of formation:	0 kcal/mol
 
 TcO3
-       TcO3 +1.0000 H2O  =  + 1.0000 TcO4-- + 2.0000 H+
-        log_k           -23.1483
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	TcO3
+       TcO3 + H2O = TcO4-2 + 2 H+
+        log_k -23.1483
+	-delta_H 0 # Not possible to calculate enthalpy of reaction TcO3
 #	Enthalpy of formation:	-540 kJ/mol
 
 TcOH
-       TcOH +3.0000 H+ +0.5000 O2  =  + 1.0000 Tc+++ + 2.0000 H2O
-        log_k           24.9009
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	TcOH
+       TcOH + 3 H+ + 0.5 O2 = Tc+3 + 2 H2O
+        log_k 24.9009
+	-delta_H 0 # Not possible to calculate enthalpy of reaction TcOH
 #	Enthalpy of formation:	0 kcal/mol
 
 TcS2
-       TcS2 +1.0000 H2O  =  + 1.0000 TcO++ + 2.0000 HS-
-        log_k           -65.9742
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	TcS2
+       TcS2 + H2O = TcO+2 + 2 HS-
+        log_k -65.9742
+	-delta_H 0 # Not possible to calculate enthalpy of reaction TcS2
 #	Enthalpy of formation:	-224 kJ/mol
 
 TcS3
-       TcS3 +4.0000 H2O  =  + 1.0000 TcO4-- + 3.0000 HS- + 5.0000 H+
-        log_k           -119.5008
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	TcS3
+       TcS3 + 4 H2O = TcO4-2 + 3 HS- + 5 H+
+        log_k -119.5008
+	-delta_H 0 # Not possible to calculate enthalpy of reaction TcS3
 #	Enthalpy of formation:	-276 kJ/mol
 
 Tenorite
-        CuO +2.0000 H+  =  + 1.0000 Cu++ + 1.0000 H2O
-        log_k           7.6560
-	-delta_H	-64.5047	kJ/mol	# Calculated enthalpy of reaction	Tenorite
+        CuO + 2 H+ = Cu+2 + H2O
+        log_k 7.656
+	-delta_H -64.5047 kJ/mol # Calculated enthalpy of reaction Tenorite
 #	Enthalpy of formation:	-37.2 kcal/mol
-        -analytic -8.9899e+001 -1.8886e-002 6.0346e+003 3.3517e+001 9.4191e+001
+        -analytic -8.9899e+1 -1.8886e-2 6.0346e+3 3.3517e+1 9.4191e+1
 #       -Range:  0-300
 
 Tephroite
-        Mn2SiO4 +4.0000 H+  =  + 1.0000 SiO2 + 2.0000 H2O + 2.0000 Mn++
-        log_k           23.0781
-	-delta_H	-160.1	kJ/mol	# Calculated enthalpy of reaction	Tephroite
+        Mn2SiO4 + 4 H+ = SiO2 + 2 H2O + 2 Mn+2
+        log_k 23.0781
+	-delta_H -160.1 kJ/mol # Calculated enthalpy of reaction Tephroite
 #	Enthalpy of formation:	-1730.47 kJ/mol
-        -analytic -3.2440e+001 -1.1023e-002 8.8910e+003 1.1691e+001 1.3875e+002
+        -analytic -3.244e+1 -1.1023e-2 8.891e+3 1.1691e+1 1.3875e+2
 #       -Range:  0-300
 
 Th
-       Th +4.0000 H+ +1.0000 O2  =  + 1.0000 Th++++ + 2.0000 H2O
-        log_k           209.6028
-	-delta_H	-1328.56	kJ/mol	# Calculated enthalpy of reaction	Th
+       Th + 4 H+ + O2 = Th+4 + 2 H2O
+        log_k 209.6028
+	-delta_H -1328.56 kJ/mol # Calculated enthalpy of reaction Th
 #	Enthalpy of formation:	0 kJ/mol
-        -analytic -2.8256e+001 -1.1963e-002 6.8870e+004 4.2068e+000 1.0747e+003
+        -analytic -2.8256e+1 -1.1963e-2 6.887e+4 4.2068e+0 1.0747e+3
 #       -Range:  0-300
 
 Th(NO3)4:5H2O
-       Th(NO3)4:5H2O  =  + 1.0000 Th++++ + 4.0000 NO3- + 5.0000 H2O
-        log_k           1.7789
-	-delta_H	-18.1066	kJ/mol	# Calculated enthalpy of reaction	Th(NO3)4:5H2O
+       Th(NO3)4:5H2O = Th+4 + 4 NO3- + 5 H2O
+        log_k 1.7789
+	-delta_H -18.1066 kJ/mol # Calculated enthalpy of reaction Th(NO3)4:5H2O
 #	Enthalpy of formation:	-3007.35 kJ/mol
-        -analytic -1.2480e+002 -2.0405e-002 5.1601e+003 4.6613e+001 8.7669e+001
+        -analytic -1.248e+2 -2.0405e-2 5.1601e+3 4.6613e+1 8.7669e+1
 #       -Range:  0-200
 
 Th(OH)4
-       Th(OH)4 +4.0000 H+  =  + 1.0000 Th++++ + 4.0000 H2O
-        log_k           9.6543
-	-delta_H	-140.336	kJ/mol	# Calculated enthalpy of reaction	Th(OH)4
+       Th(OH)4 + 4 H+ = Th+4 + 4 H2O
+        log_k 9.6543
+	-delta_H -140.336 kJ/mol # Calculated enthalpy of reaction Th(OH)4
 #	Enthalpy of formation:	-423.527 kcal/mol
-        -analytic -1.4031e+002 -9.2493e-003 1.2345e+004 4.4990e+001 2.0968e+002
+        -analytic -1.4031e+2 -9.2493e-3 1.2345e+4 4.499e+1 2.0968e+2
 #       -Range:  0-200
 
 Th(SO4)2
-       Th(SO4)2  =  + 1.0000 Th++++ + 2.0000 SO4--
-        log_k           -20.3006
-	-delta_H	-46.1064	kJ/mol	# Calculated enthalpy of reaction	Th(SO4)2
+       Th(SO4)2 = Th+4 + 2 SO4-2
+        log_k -20.3006
+	-delta_H -46.1064 kJ/mol # Calculated enthalpy of reaction Th(SO4)2
 #	Enthalpy of formation:	-2542.12 kJ/mol
-        -analytic -8.4525e+000 -3.5442e-002 0.0000e+000 0.0000e+000 -1.1540e+005
+        -analytic -8.4525e+0 -3.5442e-2 0e+0 0e+0 -1.154e+5
 #       -Range:  0-200
 
 Th2S3
-       Th2S3 +5.0000 H+ +0.5000 O2  =  + 1.0000 H2O + 2.0000 Th++++ + 3.0000 HS-
-        log_k           95.2290
-	-delta_H	-783.243	kJ/mol	# Calculated enthalpy of reaction	Th2S3
+       Th2S3 + 5 H+ + 0.5 O2 = H2O + 2 Th+4 + 3 HS-
+        log_k 95.229
+	-delta_H -783.243 kJ/mol # Calculated enthalpy of reaction Th2S3
 #	Enthalpy of formation:	-1082.89 kJ/mol
-        -analytic -3.2969e+002 -1.1090e-001 4.6877e+004 1.2152e+002 7.3157e+002
+        -analytic -3.2969e+2 -1.109e-1 4.6877e+4 1.2152e+2 7.3157e+2
 #       -Range:  0-300
 
 Th2Se3
-       Th2Se3 +2.0000 H+ +0.5000 O2  =  + 1.0000 H2O + 2.0000 Th++++ + 3.0000 Se--
-        log_k           59.1655
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Th2Se3
+       Th2Se3 + 2 H+ + 0.5 O2 = H2O + 2 Th+4 + 3 Se-2
+        log_k 59.1655
+	-delta_H 0 # Not possible to calculate enthalpy of reaction Th2Se3
 #	Enthalpy of formation:	-224 kcal/mol
-        -analytic -1.0083e+001 6.0240e-003 3.4039e+004 -1.8884e+001 5.7804e+002
+        -analytic -1.0083e+1 6.024e-3 3.4039e+4 -1.8884e+1 5.7804e+2
 #       -Range:  0-200
 
 Th7S12
-       Th7S12 +16.0000 H+ +1.0000 O2  =  + 2.0000 H2O + 7.0000 Th++++ + 12.0000 HS-
-        log_k           204.0740
-	-delta_H	-1999.4	kJ/mol	# Calculated enthalpy of reaction	Th7S12
+       Th7S12 + 16 H+ + O2 = 2 H2O + 7 Th+4 + 12 HS-
+        log_k 204.074
+	-delta_H -1999.4 kJ/mol # Calculated enthalpy of reaction Th7S12
 #	Enthalpy of formation:	-4136.58 kJ/mol
-        -analytic -2.1309e+002 -1.4149e-001 9.8550e+004 5.2042e+001 1.6736e+003
+        -analytic -2.1309e+2 -1.4149e-1 9.855e+4 5.2042e+1 1.6736e+3
 #       -Range:  0-200
 
 ThBr4
-       ThBr4  =  + 1.0000 Th++++ + 4.0000 Br-
-        log_k           34.0803
-	-delta_H	-290.23	kJ/mol	# Calculated enthalpy of reaction	ThBr4
+       ThBr4 = Th+4 + 4 Br-
+        log_k 34.0803
+	-delta_H -290.23 kJ/mol # Calculated enthalpy of reaction ThBr4
 #	Enthalpy of formation:	-964.803 kJ/mol
-        -analytic 2.9902e+001 -3.3109e-002 1.0988e+004 -9.2209e+000 1.8657e+002
+        -analytic 2.9902e+1 -3.3109e-2 1.0988e+4 -9.2209e+0 1.8657e+2
 #       -Range:  0-200
 
 ThCl4
-       ThCl4  =  + 1.0000 Th++++ + 4.0000 Cl-
-        log_k           23.8491
-	-delta_H	-251.094	kJ/mol	# Calculated enthalpy of reaction	ThCl4
+       ThCl4 = Th+4 + 4 Cl-
+        log_k 23.8491
+	-delta_H -251.094 kJ/mol # Calculated enthalpy of reaction ThCl4
 #	Enthalpy of formation:	-283.519 kcal/mol
-        -analytic -5.9340e+000 -4.1640e-002 9.8623e+003 3.6804e+000 1.6748e+002
+        -analytic -5.934e+0 -4.164e-2 9.8623e+3 3.6804e+0 1.6748e+2
 #       -Range:  0-200
 
 ThF4
-       ThF4  =  + 1.0000 Th++++ + 4.0000 F-
-        log_k           -29.9946
-	-delta_H	-12.6733	kJ/mol	# Calculated enthalpy of reaction	ThF4
+       ThF4 = Th+4 + 4 F-
+        log_k -29.9946
+	-delta_H -12.6733 kJ/mol # Calculated enthalpy of reaction ThF4
 #	Enthalpy of formation:	-501.371 kcal/mol
-        -analytic -4.2622e+002 -1.4222e-001 9.4201e+003 1.6446e+002 1.4712e+002
+        -analytic -4.2622e+2 -1.4222e-1 9.4201e+3 1.6446e+2 1.4712e+2
 #       -Range:  0-300
 
 ThF4:2.5H2O
-       ThF4:2.5H2O  =  + 1.0000 Th++++ + 2.5000 H2O + 4.0000 F-
-        log_k           -31.8568
-	-delta_H	22.6696	kJ/mol	# Calculated enthalpy of reaction	ThF4:2.5H2O
+       ThF4:2.5H2O = Th+4 + 2.5 H2O + 4 F-
+        log_k -31.8568
+	-delta_H 22.6696 kJ/mol # Calculated enthalpy of reaction ThF4:2.5H2O
 #	Enthalpy of formation:	-2847.68 kJ/mol
-        -analytic -1.1284e+002 -4.5422e-002 -2.5781e+002 3.8547e+001 -4.3396e+000
+        -analytic -1.1284e+2 -4.5422e-2 -2.5781e+2 3.8547e+1 -4.3396e+0
 #       -Range:  0-200
 
 ThI4
-       ThI4  =  + 1.0000 Th++++ + 4.0000 I-
-        log_k           45.1997
-	-delta_H	-332.818	kJ/mol	# Calculated enthalpy of reaction	ThI4
+       ThI4 = Th+4 + 4 I-
+        log_k 45.1997
+	-delta_H -332.818 kJ/mol # Calculated enthalpy of reaction ThI4
 #	Enthalpy of formation:	-663.811 kJ/mol
-        -analytic 1.4224e+000 -4.0379e-002 1.4193e+004 3.3137e+000 2.4102e+002
+        -analytic 1.4224e+0 -4.0379e-2 1.4193e+4 3.3137e+0 2.4102e+2
 #       -Range:  0-200
 
 ThS
-       ThS +3.0000 H+ +0.5000 O2  =  + 1.0000 H2O + 1.0000 HS- + 1.0000 Th++++
-        log_k           96.0395
-	-delta_H	-669.906	kJ/mol	# Calculated enthalpy of reaction	ThS
+       ThS + 3 H+ + 0.5 O2 = H2O + HS- + Th+4
+        log_k 96.0395
+	-delta_H -669.906 kJ/mol # Calculated enthalpy of reaction ThS
 #	Enthalpy of formation:	-394.993 kJ/mol
-        -analytic -1.3919e+001 -1.2372e-002 3.3883e+004 0.0000e+000 0.0000e+000
+        -analytic -1.3919e+1 -1.2372e-2 3.3883e+4 0e+0 0e+0
 #       -Range:  0-200
 
 ThS2
-       ThS2 +2.0000 H+  =  + 1.0000 Th++++ + 2.0000 HS-
-        log_k           10.7872
-	-delta_H	-175.369	kJ/mol	# Calculated enthalpy of reaction	ThS2
+       ThS2 + 2 H+ = Th+4 + 2 HS-
+        log_k 10.7872
+	-delta_H -175.369 kJ/mol # Calculated enthalpy of reaction ThS2
 #	Enthalpy of formation:	-625.867 kJ/mol
-        -analytic -3.7691e+001 -2.3714e-002 8.4673e+003 1.0970e+001 1.4380e+002
+        -analytic -3.7691e+1 -2.3714e-2 8.4673e+3 1.097e+1 1.438e+2
 #       -Range:  0-200
 
 Thenardite
-        Na2SO4  =  + 1.0000 SO4-- + 2.0000 Na+
-        log_k           -0.3091
-	-delta_H	-2.33394	kJ/mol	# Calculated enthalpy of reaction	Thenardite
+        Na2SO4 = SO4-2 + 2 Na+
+        log_k -0.3091
+	-delta_H -2.33394 kJ/mol # Calculated enthalpy of reaction Thenardite
 #	Enthalpy of formation:	-1387.87 kJ/mol
-        -analytic -2.1202e+002 -7.1613e-002 5.1083e+003 8.7244e+001 7.9773e+001
+        -analytic -2.1202e+2 -7.1613e-2 5.1083e+3 8.7244e+1 7.9773e+1
 #       -Range:  0-300
 
 Thermonatrite
-        Na2CO3:H2O +1.0000 H+  =  + 1.0000 H2O + 1.0000 HCO3- + 2.0000 Na+
-        log_k           10.9623
-	-delta_H	-27.5869	kJ/mol	# Calculated enthalpy of reaction	Thermonatrite
+        Na2CO3:H2O + H+ = H2O + HCO3- + 2 Na+
+        log_k 10.9623
+	-delta_H -27.5869 kJ/mol # Calculated enthalpy of reaction Thermonatrite
 #	Enthalpy of formation:	-1428.78 kJ/mol
-        -analytic -1.4030e+002 -3.5263e-002 5.7840e+003 5.7528e+001 9.0295e+001
+        -analytic -1.403e+2 -3.5263e-2 5.784e+3 5.7528e+1 9.0295e+1
 #       -Range:  0-300
 
 Thorianite
-        ThO2 +4.0000 H+  =  + 1.0000 Th++++ + 2.0000 H2O
-        log_k           1.8624
-	-delta_H	-114.296	kJ/mol	# Calculated enthalpy of reaction	Thorianite
+        ThO2 + 4 H+ = Th+4 + 2 H2O
+        log_k 1.8624
+	-delta_H -114.296 kJ/mol # Calculated enthalpy of reaction Thorianite
 #	Enthalpy of formation:	-1226.4 kJ/mol
-        -analytic -1.4249e+001 -2.4645e-003 4.3110e+003 -1.6605e-002 2.1598e+005
+        -analytic -1.4249e+1 -2.4645e-3 4.311e+3 -1.6605e-2 2.1598e+5
 #       -Range:  0-300
 
 Ti
-       Ti +2.0000 H2O +1.0000 O2  =  + 1.0000 Ti(OH)4
-        log_k           149.2978
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Ti
+       Ti + 2 H2O + O2 = Ti(OH)4
+        log_k 149.2978
+	-delta_H 0 # Not possible to calculate enthalpy of reaction Ti
 #	Enthalpy of formation:	0 kJ/mol
 
 Ti2O3
-       Ti2O3 +4.0000 H2O +0.5000 O2  =  + 2.0000 Ti(OH)4
-        log_k           42.9866
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Ti2O3
+       Ti2O3 + 4 H2O + 0.5 O2 = 2 Ti(OH)4
+        log_k 42.9866
+	-delta_H 0 # Not possible to calculate enthalpy of reaction Ti2O3
 #	Enthalpy of formation:	-1520.78 kJ/mol
 
 Ti3O5
-       Ti3O5 +6.0000 H2O +0.5000 O2  =  + 3.0000 Ti(OH)4
-        log_k           34.6557
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Ti3O5
+       Ti3O5 + 6 H2O + 0.5 O2 = 3 Ti(OH)4
+        log_k 34.6557
+	-delta_H 0 # Not possible to calculate enthalpy of reaction Ti3O5
 #	Enthalpy of formation:	-2459.24 kJ/mol
 
 TiB2
-       TiB2 +5.0000 H2O +2.5000 O2  =  + 1.0000 Ti(OH)4 + 2.0000 B(OH)3
-        log_k           312.4194
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	TiB2
+       TiB2 + 5 H2O + 2.5 O2 = Ti(OH)4 + 2 B(OH)3
+        log_k 312.4194
+	-delta_H 0 # Not possible to calculate enthalpy of reaction TiB2
 #	Enthalpy of formation:	-323.883 kJ/mol
 
 TiBr3
-       TiBr3 +3.5000 H2O +0.2500 O2  =  + 1.0000 Ti(OH)4 + 3.0000 Br- + 3.0000 H+
-        log_k           47.7190
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	TiBr3
+       TiBr3 + 3.5 H2O + 0.25 O2 = Ti(OH)4 + 3 Br- + 3 H+
+        log_k 47.719
+	-delta_H 0 # Not possible to calculate enthalpy of reaction TiBr3
 #	Enthalpy of formation:	-548.378 kJ/mol
 
 TiBr4
-       TiBr4 +4.0000 H2O  =  + 1.0000 Ti(OH)4 + 4.0000 Br- + 4.0000 H+
-        log_k           32.9379
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	TiBr4
+       TiBr4 + 4 H2O = Ti(OH)4 + 4 Br- + 4 H+
+        log_k 32.9379
+	-delta_H 0 # Not possible to calculate enthalpy of reaction TiBr4
 #	Enthalpy of formation:	-616.822 kJ/mol
 
 TiC
-       TiC +3.0000 H2O +2.0000 O2  =  + 1.0000 H+ + 1.0000 HCO3- + 1.0000 Ti(OH)4
-        log_k           181.8139
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	TiC
+       TiC + 3 H2O + 2 O2 = H+ + HCO3- + Ti(OH)4
+        log_k 181.8139
+	-delta_H 0 # Not possible to calculate enthalpy of reaction TiC
 #	Enthalpy of formation:	-184.346 kJ/mol
 
 TiCl2
-       TiCl2 +3.0000 H2O +0.5000 O2  =  + 1.0000 Ti(OH)4 + 2.0000 Cl- + 2.0000 H+
-        log_k           70.9386
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	TiCl2
+       TiCl2 + 3 H2O + 0.5 O2 = Ti(OH)4 + 2 Cl- + 2 H+
+        log_k 70.9386
+	-delta_H 0 # Not possible to calculate enthalpy of reaction TiCl2
 #	Enthalpy of formation:	-514.012 kJ/mol
 
 TiCl3
-       TiCl3 +3.5000 H2O +0.2500 O2  =  + 1.0000 Ti(OH)4 + 3.0000 Cl- + 3.0000 H+
-        log_k           39.3099
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	TiCl3
+       TiCl3 + 3.5 H2O + 0.25 O2 = Ti(OH)4 + 3 Cl- + 3 H+
+        log_k 39.3099
+	-delta_H 0 # Not possible to calculate enthalpy of reaction TiCl3
 #	Enthalpy of formation:	-720.775 kJ/mol
 
 TiF4(am)
-       TiF4 +4.0000 H2O  =  + 1.0000 Ti(OH)4 + 4.0000 F- + 4.0000 H+
-        log_k           -12.4409
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	TiF4(am)
+       TiF4 + 4 H2O = Ti(OH)4 + 4 F- + 4 H+
+        log_k -12.4409
+	-delta_H 0 # Not possible to calculate enthalpy of reaction TiF4(am)
 #	Enthalpy of formation:	-1649.44 kJ/mol
 
 TiI4
-       TiI4 +4.0000 H2O  =  + 1.0000 Ti(OH)4 + 4.0000 H+ + 4.0000 I-
-        log_k           34.5968
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	TiI4
+       TiI4 + 4 H2O = Ti(OH)4 + 4 H+ + 4 I-
+        log_k 34.5968
+	-delta_H 0 # Not possible to calculate enthalpy of reaction TiI4
 #	Enthalpy of formation:	-375.555 kJ/mol
 
 TiN
-       TiN +3.5000 H2O +0.2500 O2  =  + 1.0000 NH3 + 1.0000 Ti(OH)4
-        log_k           35.2344
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	TiN
+       TiN + 3.5 H2O + 0.25 O2 = NH3 + Ti(OH)4
+        log_k 35.2344
+	-delta_H 0 # Not possible to calculate enthalpy of reaction TiN
 #	Enthalpy of formation:	-338.304 kJ/mol
 
 TiO(alpha)
-       TiO +2.0000 H2O +0.5000 O2  =  + 1.0000 Ti(OH)4
-        log_k           61.1282
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	TiO(alpha)
+       TiO + 2 H2O + 0.5 O2 = Ti(OH)4
+        log_k 61.1282
+	-delta_H 0 # Not possible to calculate enthalpy of reaction TiO(alpha)
 #	Enthalpy of formation:	-519.835 kJ/mol
 
 Tiemannite
-        HgSe  =  + 1.0000 Hg++ + 1.0000 Se--
-        log_k           -58.2188
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Tiemannite
+        HgSe = Hg+2 + Se-2
+        log_k -58.2188
+	-delta_H 0 # Not possible to calculate enthalpy of reaction Tiemannite
 #	Enthalpy of formation:	-10.4 kcal/mol
-        -analytic -5.7618e+001 -1.3891e-002 -1.3223e+004 1.9351e+001 -2.0632e+002
+        -analytic -5.7618e+1 -1.3891e-2 -1.3223e+4 1.9351e+1 -2.0632e+2
 #       -Range:  0-300
 
 Titanite
-        CaTiSiO5 +2.0000 H+ +1.0000 H2O  =  + 1.0000 Ca++ + 1.0000 SiO2 + 1.0000 Ti(OH)4
-        log_k           719.5839
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Titanite
+        CaTiSiO5 + 2 H+ + H2O = Ca+2 + SiO2 + Ti(OH)4
+        log_k 719.5839
+	-delta_H 0 # Not possible to calculate enthalpy of reaction Titanite
 #	Enthalpy of formation:	0 kcal/mol
 
 Tl
-       Tl +1.0000 H+ +0.2500 O2  =  + 0.5000 H2O + 1.0000 Tl+
-        log_k           27.1743
-	-delta_H	-134.53	kJ/mol	# Calculated enthalpy of reaction	Tl
+       Tl + H+ + 0.25 O2 = 0.5 H2O + Tl+
+        log_k 27.1743
+	-delta_H -134.53 kJ/mol # Calculated enthalpy of reaction Tl
 #	Enthalpy of formation:	0 kJ/mol
-        -analytic -3.7066e+001 -7.8341e-003 9.4594e+003 1.4896e+001 -1.7904e+005
+        -analytic -3.7066e+1 -7.8341e-3 9.4594e+3 1.4896e+1 -1.7904e+5
 #       -Range:  0-300
 
 Tm
-       Tm +3.0000 H+ +0.7500 O2  =  + 1.0000 Tm+++ + 1.5000 H2O
-        log_k           181.7102
-	-delta_H	-1124.66	kJ/mol	# Calculated enthalpy of reaction	Tm
+       Tm + 3 H+ + 0.75 O2 = Tm+3 + 1.5 H2O
+        log_k 181.7102
+	-delta_H -1124.66 kJ/mol # Calculated enthalpy of reaction Tm
 #	Enthalpy of formation:	0 kJ/mol
-        -analytic -6.7440e+001 -2.8476e-002 5.9332e+004 2.3715e+001 -5.9611e+003
+        -analytic -6.744e+1 -2.8476e-2 5.9332e+4 2.3715e+1 -5.9611e+3
 #       -Range:  0-300
 
 Tm(OH)3
-       Tm(OH)3 +3.0000 H+  =  + 1.0000 Tm+++ + 3.0000 H2O
-        log_k           14.9852
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Tm(OH)3
+       Tm(OH)3 + 3 H+ = Tm+3 + 3 H2O
+        log_k 14.9852
+	-delta_H 0 # Not possible to calculate enthalpy of reaction Tm(OH)3
 #	Enthalpy of formation:	0 kcal/mol
 
 Tm(OH)3(am)
-       Tm(OH)3 +3.0000 H+  =  + 1.0000 Tm+++ + 3.0000 H2O
-        log_k           17.2852
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Tm(OH)3(am)
+       Tm(OH)3 + 3 H+ = Tm+3 + 3 H2O
+        log_k 17.2852
+	-delta_H 0 # Not possible to calculate enthalpy of reaction Tm(OH)3(am)
 #	Enthalpy of formation:	0 kcal/mol
 
 Tm2(CO3)3
-       Tm2(CO3)3 +3.0000 H+  =  + 2.0000 Tm+++ + 3.0000 HCO3-
-        log_k           -2.4136
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Tm2(CO3)3
+       Tm2(CO3)3 + 3 H+ = 2 Tm+3 + 3 HCO3-
+        log_k -2.4136
+	-delta_H 0 # Not possible to calculate enthalpy of reaction Tm2(CO3)3
 #	Enthalpy of formation:	0 kcal/mol
 
 Tm2O3
-       Tm2O3 +6.0000 H+  =  + 2.0000 Tm+++ + 3.0000 H2O
-        log_k           44.7000
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Tm2O3
+       Tm2O3 + 6 H+ = 2 Tm+3 + 3 H2O
+        log_k 44.7
+	-delta_H 0 # Not possible to calculate enthalpy of reaction Tm2O3
 #	Enthalpy of formation:	0 kcal/mol
 
 TmF3:.5H2O
-       TmF3:.5H2O  =  + 0.5000 H2O + 1.0000 Tm+++ + 3.0000 F-
-        log_k           -16.2000
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	TmF3:.5H2O
+       TmF3:.5H2O = 0.5 H2O + Tm+3 + 3 F-
+        log_k -16.2
+	-delta_H 0 # Not possible to calculate enthalpy of reaction TmF3:.5H2O
 #	Enthalpy of formation:	0 kcal/mol
 
 TmPO4:10H2O
-       TmPO4:10H2O +1.0000 H+  =  + 1.0000 HPO4-- + 1.0000 Tm+++ + 10.0000 H2O
-        log_k           -11.8782
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	TmPO4:10H2O
+       TmPO4:10H2O + H+ = HPO4-2 + Tm+3 + 10 H2O
+        log_k -11.8782
+	-delta_H 0 # Not possible to calculate enthalpy of reaction TmPO4:10H2O
 #	Enthalpy of formation:	0 kcal/mol
 
 Tobermorite-11A
-        Ca5Si6H11O22.5 +10.0000 H+  =  + 5.0000 Ca++ + 6.0000 SiO2 + 10.5000 H2O
-        log_k           65.6121
-	-delta_H	-286.861	kJ/mol	# Calculated enthalpy of reaction	Tobermorite-11A
+        Ca5Si6H11O22.5 + 10 H+ = 5 Ca+2 + 6 SiO2 + 10.5 H2O
+        log_k 65.6121
+	-delta_H -286.861 kJ/mol # Calculated enthalpy of reaction Tobermorite-11A
 #	Enthalpy of formation:	-2556.42 kcal/mol
-        -analytic 7.9123e+001 3.9150e-002 2.9429e+004 -3.9191e+001 -2.4122e+006
+        -analytic 7.9123e+1 3.915e-2 2.9429e+4 -3.9191e+1 -2.4122e+6
 #       -Range:  0-300
 
 Tobermorite-14A
-        Ca5Si6H21O27.5 +10.0000 H+  =  + 5.0000 Ca++ + 6.0000 SiO2 + 15.5000 H2O
-        log_k           63.8445
-	-delta_H	-230.959	kJ/mol	# Calculated enthalpy of reaction	Tobermorite-14A
+        Ca5Si6H21O27.5 + 10 H+ = 5 Ca+2 + 6 SiO2 + 15.5 H2O
+        log_k 63.8445
+	-delta_H -230.959 kJ/mol # Calculated enthalpy of reaction Tobermorite-14A
 #	Enthalpy of formation:	-2911.36 kcal/mol
-        -analytic -2.0789e+002 5.2472e-003 3.9698e+004 6.7797e+001 -2.7532e+006
+        -analytic -2.0789e+2 5.2472e-3 3.9698e+4 6.7797e+1 -2.7532e+6
 #       -Range:  0-300
 
 Tobermorite-9A
-        Ca5Si6H6O20 +10.0000 H+  =  + 5.0000 Ca++ + 6.0000 SiO2 + 8.0000 H2O
-        log_k           69.0798
-	-delta_H	-329.557	kJ/mol	# Calculated enthalpy of reaction	Tobermorite-9A
+        Ca5Si6H6O20 + 10 H+ = 5 Ca+2 + 6 SiO2 + 8 H2O
+        log_k 69.0798
+	-delta_H -329.557 kJ/mol # Calculated enthalpy of reaction Tobermorite-9A
 #	Enthalpy of formation:	-2375.42 kcal/mol
-        -analytic -6.3384e+001 1.1722e-002 3.8954e+004 1.2268e+001 -2.8681e+006
+        -analytic -6.3384e+1 1.1722e-2 3.8954e+4 1.2268e+1 -2.8681e+6
 #       -Range:  0-300
 
 Todorokite
-        Mn7O12:3H2O +16.0000 H+  =  + 1.0000 MnO4-- + 6.0000 Mn+++ + 11.0000 H2O
-        log_k           -45.8241
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Todorokite
+        Mn7O12:3H2O + 16 H+ = MnO4-2 + 6 Mn+3 + 11 H2O
+        log_k -45.8241
+	-delta_H 0 # Not possible to calculate enthalpy of reaction Todorokite
 #	Enthalpy of formation:	0 kcal/mol
 
 Torbernite
-        Cu(UO2)2(PO4)2 +2.0000 H+  =  + 1.0000 Cu++ + 2.0000 HPO4-- + 2.0000 UO2++
-        log_k           -20.3225
-	-delta_H	-97.4022	kJ/mol	# Calculated enthalpy of reaction	Torbernite
+        Cu(UO2)2(PO4)2 + 2 H+ = Cu+2 + 2 HPO4-2 + 2 UO2+2
+        log_k -20.3225
+	-delta_H -97.4022 kJ/mol # Calculated enthalpy of reaction Torbernite
 #	Enthalpy of formation:	-1065.74 kcal/mol
-        -analytic -6.7128e+001 -4.5878e-002 3.5071e+003 1.9682e+001 5.9579e+001
+        -analytic -6.7128e+1 -4.5878e-2 3.5071e+3 1.9682e+1 5.9579e+1
 #       -Range:  0-200
 
 Tremolite
-        Ca2Mg5Si8O22(OH)2 +14.0000 H+  =  + 2.0000 Ca++ + 5.0000 Mg++ + 8.0000 H2O + 8.0000 SiO2
-        log_k           61.2367
-	-delta_H	-406.404	kJ/mol	# Calculated enthalpy of reaction	Tremolite
+        Ca2Mg5Si8O22(OH)2 + 14 H+ = 2 Ca+2 + 5 Mg+2 + 8 H2O + 8 SiO2
+        log_k 61.2367
+	-delta_H -406.404 kJ/mol # Calculated enthalpy of reaction Tremolite
 #	Enthalpy of formation:	-2944.04 kcal/mol
-        -analytic 8.5291e+001 4.6337e-002 3.9465e+004 -5.4414e+001 -3.1913e+006
+        -analytic 8.5291e+1 4.6337e-2 3.9465e+4 -5.4414e+1 -3.1913e+6
 #       -Range:  0-300
 
 Trevorite
-        NiFe2O4 +8.0000 H+  =  + 1.0000 Ni++ + 2.0000 Fe+++ + 4.0000 H2O
-        log_k           9.7876
-	-delta_H	-215.338	kJ/mol	# Calculated enthalpy of reaction	Trevorite
+        NiFe2O4 + 8 H+ = Ni+2 + 2 Fe+3 + 4 H2O
+        log_k 9.7876
+	-delta_H -215.338 kJ/mol # Calculated enthalpy of reaction Trevorite
 #	Enthalpy of formation:	-1081.15 kJ/mol
-        -analytic -1.4322e+002 -2.9429e-002 1.4518e+004 4.5698e+001 2.4658e+002
+        -analytic -1.4322e+2 -2.9429e-2 1.4518e+4 4.5698e+1 2.4658e+2
 #       -Range:  0-200
 
 Tridymite
-        SiO2  =  + 1.0000 SiO2
-        log_k           -3.8278
-	-delta_H	31.3664	kJ/mol	# Calculated enthalpy of reaction	Tridymite
+        SiO2 = SiO2
+        log_k -3.8278
+	-delta_H 31.3664 kJ/mol # Calculated enthalpy of reaction Tridymite
 #	Enthalpy of formation:	-909.065 kJ/mol
-        -analytic 3.1594e+002 6.9315e-002 -1.1358e+004 -1.2219e+002 -1.9299e+002
+        -analytic 3.1594e+2 6.9315e-2 -1.1358e+4 -1.2219e+2 -1.9299e+2
 #       -Range:  0-200
 
 Troilite
-        FeS +1.0000 H+  =  + 1.0000 Fe++ + 1.0000 HS-
-        log_k           -3.8184
-	-delta_H	-7.3296	kJ/mol	# Calculated enthalpy of reaction	Troilite
+        FeS + H+ = Fe+2 + HS-
+        log_k -3.8184
+	-delta_H -7.3296 kJ/mol # Calculated enthalpy of reaction Troilite
 #	Enthalpy of formation:	-101.036 kJ/mol
-        -analytic -1.6146e+002 -5.3170e-002 4.0461e+003 6.4620e+001 6.3183e+001
+        -analytic -1.6146e+2 -5.317e-2 4.0461e+3 6.462e+1 6.3183e+1
 #       -Range:  0-300
 
 Trona-K
-        K2NaH(CO3)2:2H2O +1.0000 H+  =  + 1.0000 Na+ + 2.0000 H2O + 2.0000 HCO3- + 2.0000 K+
-        log_k           11.5891
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Trona-K
+        K2NaH(CO3)2:2H2O + H+ = Na+ + 2 H2O + 2 HCO3- + 2 K+
+        log_k 11.5891
+	-delta_H 0 # Not possible to calculate enthalpy of reaction Trona-K
 #	Enthalpy of formation:	0 kcal/mol
 
 Tsumebite
-        Pb2Cu(PO4)(OH)3:3H2O +4.0000 H+  =  + 1.0000 Cu++ + 1.0000 HPO4-- + 2.0000 Pb++ + 6.0000 H2O
-        log_k           2.5318
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Tsumebite
+        Pb2Cu(PO4)(OH)3:3H2O + 4 H+ = Cu+2 + HPO4-2 + 2 Pb+2 + 6 H2O
+        log_k 2.5318
+	-delta_H 0 # Not possible to calculate enthalpy of reaction Tsumebite
 #	Enthalpy of formation:	0 kcal/mol
 
 Tyuyamunite
-        Ca(UO2)2(VO4)2  =  + 1.0000 Ca++ + 2.0000 UO2++ + 2.0000 VO4---
-        log_k           -53.3757
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Tyuyamunite
+        Ca(UO2)2(VO4)2 = Ca+2 + 2 UO2+2 + 2 VO4-3
+        log_k -53.3757
+	-delta_H 0 # Not possible to calculate enthalpy of reaction Tyuyamunite
 #	Enthalpy of formation:	-1164.52 kcal/mol
 
 U
-       U +2.0000 H+ +1.5000 O2  =  + 1.0000 H2O + 1.0000 UO2++
-        log_k           212.7800
-	-delta_H	-1286.64	kJ/mol	# Calculated enthalpy of reaction	U
+       U + 2 H+ + 1.5 O2 = H2O + UO2+2
+        log_k 212.78
+	-delta_H -1286.64 kJ/mol # Calculated enthalpy of reaction U
 #	Enthalpy of formation:	0 kJ/mol
-        -analytic -2.4912e+002 -4.7104e-002 8.1115e+004 8.7008e+001 -1.0158e+006
+        -analytic -2.4912e+2 -4.7104e-2 8.1115e+4 8.7008e+1 -1.0158e+6
 #       -Range:  0-300
 
 U(CO3)2
-       U(CO3)2 +2.0000 H+  =  + 1.0000 U++++ + 2.0000 HCO3-
-        log_k           7.5227
-	-delta_H	-170.691	kJ/mol	# Calculated enthalpy of reaction	U(CO3)2
+       U(CO3)2 + 2 H+ = U+4 + 2 HCO3-
+        log_k 7.5227
+	-delta_H -170.691 kJ/mol # Calculated enthalpy of reaction U(CO3)2
 #	Enthalpy of formation:	-1800.38 kJ/mol
-        -analytic -8.5952e+001 -2.5086e-002 1.0177e+004 2.7002e+001 1.7285e+002
+        -analytic -8.5952e+1 -2.5086e-2 1.0177e+4 2.7002e+1 1.7285e+2
 #       -Range:  0-200
 
 U(HPO4)2:4H2O
-       U(HPO4)2:4H2O  =  + 1.0000 U++++ + 2.0000 HPO4-- + 4.0000 H2O
-        log_k           -32.8650
-	-delta_H	16.1008	kJ/mol	# Calculated enthalpy of reaction	U(HPO4)2:4H2O
+       U(HPO4)2:4H2O = U+4 + 2 HPO4-2 + 4 H2O
+        log_k -32.865
+	-delta_H 16.1008 kJ/mol # Calculated enthalpy of reaction U(HPO4)2:4H2O
 #	Enthalpy of formation:	-4334.82 kJ/mol
-        -analytic -3.8694e+002 -1.3874e-001 6.4882e+003 1.5099e+002 1.0136e+002
+        -analytic -3.8694e+2 -1.3874e-1 6.4882e+3 1.5099e+2 1.0136e+2
 #       -Range:  0-300
 
 U(OH)2SO4
-       U(OH)2SO4 +2.0000 H+  =  + 1.0000 SO4-- + 1.0000 U++++ + 2.0000 H2O
-        log_k           -3.0731
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	U(OH)2SO4
+       U(OH)2SO4 + 2 H+ = SO4-2 + U+4 + 2 H2O
+        log_k -3.0731
+	-delta_H 0 # Not possible to calculate enthalpy of reaction U(OH)2SO4
 #	Enthalpy of formation:	0 kcal/mol
 
 U(SO3)2
-       U(SO3)2  =  + 1.0000 U++++ + 2.0000 SO3--
-        log_k           -36.7499
-	-delta_H	20.7008	kJ/mol	# Calculated enthalpy of reaction	U(SO3)2
+       U(SO3)2 = U+4 + 2 SO3-2
+        log_k -36.7499
+	-delta_H 20.7008 kJ/mol # Calculated enthalpy of reaction U(SO3)2
 #	Enthalpy of formation:	-1883 kJ/mol
-        -analytic 5.8113e+001 -2.9981e-002 -7.0503e+003 -2.5175e+001 -1.1974e+002
+        -analytic 5.8113e+1 -2.9981e-2 -7.0503e+3 -2.5175e+1 -1.1974e+2
 #       -Range:  0-200
 
 U(SO4)2
-       U(SO4)2  =  + 1.0000 U++++ + 2.0000 SO4--
-        log_k           -11.5178
-	-delta_H	-100.803	kJ/mol	# Calculated enthalpy of reaction	U(SO4)2
+       U(SO4)2 = U+4 + 2 SO4-2
+        log_k -11.5178
+	-delta_H -100.803 kJ/mol # Calculated enthalpy of reaction U(SO4)2
 #	Enthalpy of formation:	-2309.6 kJ/mol
-        -analytic 3.2215e+001 -2.8662e-002 7.1066e+002 -1.5190e+001 1.2057e+001
+        -analytic 3.2215e+1 -2.8662e-2 7.1066e+2 -1.519e+1 1.2057e+1
 #       -Range:  0-200
 
 U(SO4)2:4H2O
-       U(SO4)2:4H2O  =  + 1.0000 U++++ + 2.0000 SO4-- + 4.0000 H2O
-        log_k           -11.5287
-	-delta_H	-70.5565	kJ/mol	# Calculated enthalpy of reaction	U(SO4)2:4H2O
+       U(SO4)2:4H2O = U+4 + 2 SO4-2 + 4 H2O
+        log_k -11.5287
+	-delta_H -70.5565 kJ/mol # Calculated enthalpy of reaction U(SO4)2:4H2O
 #	Enthalpy of formation:	-3483.2 kJ/mol
-        -analytic -6.9548e+001 -2.9094e-002 3.8763e+003 2.1692e+001 6.5849e+001
+        -analytic -6.9548e+1 -2.9094e-2 3.8763e+3 2.1692e+1 6.5849e+1
 #       -Range:  0-200
 
 U(SO4)2:8H2O
-       U(SO4)2:8H2O  =  + 1.0000 U++++ + 2.0000 SO4-- + 8.0000 H2O
-        log_k           -12.5558
-	-delta_H	-34.5098	kJ/mol	# Calculated enthalpy of reaction	U(SO4)2:8H2O
+       U(SO4)2:8H2O = U+4 + 2 SO4-2 + 8 H2O
+        log_k -12.5558
+	-delta_H -34.5098 kJ/mol # Calculated enthalpy of reaction U(SO4)2:8H2O
 #	Enthalpy of formation:	-4662.6 kJ/mol
-        -analytic -1.7141e+002 -2.9548e-002 6.7423e+003 5.8614e+001 1.1455e+002
+        -analytic -1.7141e+2 -2.9548e-2 6.7423e+3 5.8614e+1 1.1455e+2
 #       -Range:  0-200
 
 U2C3
-       U2C3 +4.5000 O2 +3.0000 H+  =  + 2.0000 U+++ + 3.0000 HCO3-
-        log_k           455.3078
-	-delta_H	-2810.1	kJ/mol	# Calculated enthalpy of reaction	U2C3
+       U2C3 + 4.5 O2 + 3 H+ = 2 U+3 + 3 HCO3-
+        log_k 455.3078
+	-delta_H -2810.1 kJ/mol # Calculated enthalpy of reaction U2C3
 #	Enthalpy of formation:	-183.3 kJ/mol
-        -analytic -3.8340e+002 -1.5374e-001 1.5922e+005 1.4643e+002 -1.0584e+006
+        -analytic -3.834e+2 -1.5374e-1 1.5922e+5 1.4643e+2 -1.0584e+6
 #       -Range:  0-300
 
 U2F9
-       U2F9 +2.0000 H2O  =  + 1.0000 U++++ + 1.0000 UO2+ + 4.0000 H+ + 9.0000 F-
-        log_k           -45.5022
-	-delta_H	-46.8557	kJ/mol	# Calculated enthalpy of reaction	U2F9
+       U2F9 + 2 H2O = U+4 + UO2+ + 4 H+ + 9 F-
+        log_k -45.5022
+	-delta_H -46.8557 kJ/mol # Calculated enthalpy of reaction U2F9
 #	Enthalpy of formation:	-4015.92 kJ/mol
-        -analytic -8.8191e+002 -3.0477e-001 2.0493e+004 3.4690e+002 3.2003e+002
+        -analytic -8.8191e+2 -3.0477e-1 2.0493e+4 3.469e+2 3.2003e+2
 #       -Range:  0-300
 
 U2O2Cl5
-       U2O2Cl5  =  + 1.0000 U++++ + 1.0000 UO2+ + 5.0000 Cl-
-        log_k           19.2752
-	-delta_H	-254.325	kJ/mol	# Calculated enthalpy of reaction	U2O2Cl5
+       U2O2Cl5 = U+4 + UO2+ + 5 Cl-
+        log_k 19.2752
+	-delta_H -254.325 kJ/mol # Calculated enthalpy of reaction U2O2Cl5
 #	Enthalpy of formation:	-2197.4 kJ/mol
-        -analytic -4.3945e+002 -1.6239e-001 2.1694e+004 1.7551e+002 3.3865e+002
+        -analytic -4.3945e+2 -1.6239e-1 2.1694e+4 1.7551e+2 3.3865e+2
 #       -Range:  0-300
 
 U2O3F6
-       U2O3F6 +1.0000 H2O  =  + 2.0000 H+ + 2.0000 UO2++ + 6.0000 F-
-        log_k           -2.5066
-	-delta_H	-185.047	kJ/mol	# Calculated enthalpy of reaction	U2O3F6
+       U2O3F6 + H2O = 2 H+ + 2 UO2+2 + 6 F-
+        log_k -2.5066
+	-delta_H -185.047 kJ/mol # Calculated enthalpy of reaction U2O3F6
 #	Enthalpy of formation:	-3579.2 kJ/mol
-        -analytic -3.2332e+001 -5.9519e-002 5.7857e+003 1.1372e+001 9.8260e+001
+        -analytic -3.2332e+1 -5.9519e-2 5.7857e+3 1.1372e+1 9.826e+1
 #       -Range:  0-200
 
 U2S3
-       U2S3 +3.0000 H+  =  + 2.0000 U+++ + 3.0000 HS-
-        log_k           6.5279
-	-delta_H	-147.525	kJ/mol	# Calculated enthalpy of reaction	U2S3
+       U2S3 + 3 H+ = 2 U+3 + 3 HS-
+        log_k 6.5279
+	-delta_H -147.525 kJ/mol # Calculated enthalpy of reaction U2S3
 #	Enthalpy of formation:	-879 kJ/mol
-        -analytic -3.0494e+002 -1.0983e-001 1.3647e+004 1.2059e+002 2.1304e+002
+        -analytic -3.0494e+2 -1.0983e-1 1.3647e+4 1.2059e+2 2.1304e+2
 #       -Range:  0-300
 
 U2Se3
-       U2Se3 +4.5000 O2  =  + 2.0000 U+++ + 3.0000 SeO3--
-        log_k           248.0372
-	-delta_H	-1740.18	kJ/mol	# Calculated enthalpy of reaction	U2Se3
+       U2Se3 + 4.5 O2 = 2 U+3 + 3 SeO3-2
+        log_k 248.0372
+	-delta_H -1740.18 kJ/mol # Calculated enthalpy of reaction U2Se3
 #	Enthalpy of formation:	-711 kJ/mol
-        -analytic 4.9999e+002 -1.6488e-002 6.4991e+004 -1.8795e+002 1.1035e+003
+        -analytic 4.9999e+2 -1.6488e-2 6.4991e+4 -1.8795e+2 1.1035e+3
 #       -Range:  0-200
 
 U3As4
-       U3As4 +5.2500 O2 +5.0000 H+ +1.5000 H2O  =  + 3.0000 U+++ + 4.0000 H2AsO3-
-        log_k           487.6802
-	-delta_H	-3114.02	kJ/mol	# Calculated enthalpy of reaction	U3As4
+       U3As4 + 5.25 O2 + 5 H+ + 1.5 H2O = 3 U+3 + 4 H2AsO3-
+        log_k 487.6802
+	-delta_H -3114.02 kJ/mol # Calculated enthalpy of reaction U3As4
 #	Enthalpy of formation:	-720 kJ/mol
-        -analytic -9.0215e+002 -2.5804e-001 1.9974e+005 3.3331e+002 -2.4911e+006
+        -analytic -9.0215e+2 -2.5804e-1 1.9974e+5 3.3331e+2 -2.4911e+6
 #       -Range:  0-300
 
 U3O5F8
-       U3O5F8 +1.0000 H2O  =  + 2.0000 H+ + 3.0000 UO2++ + 8.0000 F-
-        log_k           -2.7436
-	-delta_H	-260.992	kJ/mol	# Calculated enthalpy of reaction	U3O5F8
+       U3O5F8 + H2O = 2 H+ + 3 UO2+2 + 8 F-
+        log_k -2.7436
+	-delta_H -260.992 kJ/mol # Calculated enthalpy of reaction U3O5F8
 #	Enthalpy of formation:	-5192.95 kJ/mol
-        -analytic -7.7653e+002 -2.7294e-001 2.9180e+004 3.0599e+002 4.5556e+002
+        -analytic -7.7653e+2 -2.7294e-1 2.918e+4 3.0599e+2 4.5556e+2
 #       -Range:  0-300
 
 U3P4
-       U3P4 +7.2500 O2 +1.5000 H2O +1.0000 H+  =  + 3.0000 U+++ + 4.0000 HPO4--
-        log_k           827.5586
-	-delta_H	-5275.9	kJ/mol	# Calculated enthalpy of reaction	U3P4
+       U3P4 + 7.25 O2 + 1.5 H2O + H+ = 3 U+3 + 4 HPO4-2
+        log_k 827.5586
+	-delta_H -5275.9 kJ/mol # Calculated enthalpy of reaction U3P4
 #	Enthalpy of formation:	-843 kJ/mol
-        -analytic -2.7243e+003 -6.2927e-001 4.0130e+005 1.0021e+003 -7.6720e+006
+        -analytic -2.7243e+3 -6.2927e-1 4.013e+5 1.0021e+3 -7.672e+6
 #       -Range:  0-300
 
 U3S5
-       U3S5 +5.0000 H+  =  + 1.0000 U++++ + 2.0000 U+++ + 5.0000 HS-
-        log_k           -0.3680
-	-delta_H	-218.942	kJ/mol	# Calculated enthalpy of reaction	U3S5
+       U3S5 + 5 H+ = U+4 + 2 U+3 + 5 HS-
+        log_k -0.368
+	-delta_H -218.942 kJ/mol # Calculated enthalpy of reaction U3S5
 #	Enthalpy of formation:	-1431 kJ/mol
-        -analytic -1.1011e+002 -6.7959e-002 1.0369e+004 3.8481e+001 1.7611e+002
+        -analytic -1.1011e+2 -6.7959e-2 1.0369e+4 3.8481e+1 1.7611e+2
 #       -Range:  0-200
 
 U3Sb4
-       U3Sb4 +9.0000 H+ +5.2500 O2 +1.5000 H2O  =  + 3.0000 U+++ + 4.0000 Sb(OH)3
-        log_k           575.0349
-	-delta_H	-3618.1	kJ/mol	# Calculated enthalpy of reaction	U3Sb4
+       U3Sb4 + 9 H+ + 5.25 O2 + 1.5 H2O = 3 U+3 + 4 Sb(OH)3
+        log_k 575.0349
+	-delta_H -3618.1 kJ/mol # Calculated enthalpy of reaction U3Sb4
 #	Enthalpy of formation:	-451.9 kJ/mol
 
 U3Se4
-       U3Se4 +6.2500 O2 +1.0000 H+  =  + 0.5000 H2O + 3.0000 U+++ + 4.0000 SeO3--
-        log_k           375.2823
-	-delta_H	-2588.16	kJ/mol	# Calculated enthalpy of reaction	U3Se4
+       U3Se4 + 6.25 O2 + H+ = 0.5 H2O + 3 U+3 + 4 SeO3-2
+        log_k 375.2823
+	-delta_H -2588.16 kJ/mol # Calculated enthalpy of reaction U3Se4
 #	Enthalpy of formation:	-983 kJ/mol
-        -analytic 6.7219e+002 -2.2708e-002 1.0025e+005 -2.5317e+002 1.7021e+003
+        -analytic 6.7219e+2 -2.2708e-2 1.0025e+5 -2.5317e+2 1.7021e+3
 #       -Range:  0-200
 
 U3Se5
-       U3Se5 +7.2500 O2 +0.5000 H2O  =  + 1.0000 H+ + 3.0000 U+++ + 5.0000 SeO3--
-        log_k           376.5747
-	-delta_H	-2652.38	kJ/mol	# Calculated enthalpy of reaction	U3Se5
+       U3Se5 + 7.25 O2 + 0.5 H2O = H+ + 3 U+3 + 5 SeO3-2
+        log_k 376.5747
+	-delta_H -2652.38 kJ/mol # Calculated enthalpy of reaction U3Se5
 #	Enthalpy of formation:	-1130 kJ/mol
-        -analytic 8.3306e+002 -2.6526e-002 9.5737e+004 -3.1109e+002 1.6255e+003
+        -analytic 8.3306e+2 -2.6526e-2 9.5737e+4 -3.1109e+2 1.6255e+3
 #       -Range:  0-200
 
 U4F17
-       U4F17 +2.0000 H2O  =  + 1.0000 UO2+ + 3.0000 U++++ + 4.0000 H+ + 17.0000 F-
-        log_k           -104.7657
-	-delta_H	-78.2955	kJ/mol	# Calculated enthalpy of reaction	U4F17
+       U4F17 + 2 H2O = UO2+ + 3 U+4 + 4 H+ + 17 F-
+        log_k -104.7657
+	-delta_H -78.2955 kJ/mol # Calculated enthalpy of reaction U4F17
 #	Enthalpy of formation:	-7849.66 kJ/mol
-        -analytic -1.7466e+003 -5.9186e-001 4.0017e+004 6.8046e+002 6.2494e+002
+        -analytic -1.7466e+3 -5.9186e-1 4.0017e+4 6.8046e+2 6.2494e+2
 #       -Range:  0-300
 
 U5O12Cl
-       U5O12Cl +4.0000 H+  =  + 1.0000 Cl- + 2.0000 H2O + 5.0000 UO2+
-        log_k           -18.7797
-	-delta_H	-9.99133	kJ/mol	# Calculated enthalpy of reaction	U5O12Cl
+       U5O12Cl + 4 H+ = Cl- + 2 H2O + 5 UO2+
+        log_k -18.7797
+	-delta_H -9.99133 kJ/mol # Calculated enthalpy of reaction U5O12Cl
 #	Enthalpy of formation:	-5854.4 kJ/mol
-        -analytic -7.3802e+001 2.9180e-002 4.6804e+003 1.2371e+001 7.9503e+001
+        -analytic -7.3802e+1 2.918e-2 4.6804e+3 1.2371e+1 7.9503e+1
 #       -Range:  0-200
 
 UAs
-       UAs +2.0000 H+ +1.5000 O2  =  + 1.0000 H2AsO3- + 1.0000 U+++
-        log_k           149.0053
-	-delta_H	-951.394	kJ/mol	# Calculated enthalpy of reaction	UAs
+       UAs + 2 H+ + 1.5 O2 = H2AsO3- + U+3
+        log_k 149.0053
+	-delta_H -951.394 kJ/mol # Calculated enthalpy of reaction UAs
 #	Enthalpy of formation:	-234.3 kJ/mol
-        -analytic -5.0217e+001 -4.2992e-002 4.8480e+004 1.9964e+001 7.5650e+002
+        -analytic -5.0217e+1 -4.2992e-2 4.848e+4 1.9964e+1 7.565e+2
 #       -Range:  0-300
 
 UAs2
-       UAs2 +2.2500 O2 +1.5000 H2O +1.0000 H+  =  + 1.0000 U+++ + 2.0000 H2AsO3-
-        log_k           189.1058
-	-delta_H	-1210.63	kJ/mol	# Calculated enthalpy of reaction	UAs2
+       UAs2 + 2.25 O2 + 1.5 H2O + H+ = U+3 + 2 H2AsO3-
+        log_k 189.1058
+	-delta_H -1210.63 kJ/mol # Calculated enthalpy of reaction UAs2
 #	Enthalpy of formation:	-252 kJ/mol
-        -analytic -8.7361e+001 -7.5252e-002 6.1445e+004 3.7485e+001 9.5881e+002
+        -analytic -8.7361e+1 -7.5252e-2 6.1445e+4 3.7485e+1 9.5881e+2
 #       -Range:  0-300
 
 UBr2Cl
-       UBr2Cl  =  + 1.0000 Cl- + 1.0000 U+++ + 2.0000 Br-
-        log_k           17.7796
-	-delta_H	-148.586	kJ/mol	# Calculated enthalpy of reaction	UBr2Cl
+       UBr2Cl = Cl- + U+3 + 2 Br-
+        log_k 17.7796
+	-delta_H -148.586 kJ/mol # Calculated enthalpy of reaction UBr2Cl
 #	Enthalpy of formation:	-750.6 kJ/mol
-        -analytic 3.0364e+000 -3.2187e-002 5.2314e+003 2.7418e+000 8.8836e+001
+        -analytic 3.0364e+0 -3.2187e-2 5.2314e+3 2.7418e+0 8.8836e+1
 #       -Range:  0-200
 
 UBr2Cl2
-       UBr2Cl2  =  + 1.0000 U++++ + 2.0000 Br- + 2.0000 Cl-
-        log_k           26.2185
-	-delta_H	-260.466	kJ/mol	# Calculated enthalpy of reaction	UBr2Cl2
+       UBr2Cl2 = U+4 + 2 Br- + 2 Cl-
+        log_k 26.2185
+	-delta_H -260.466 kJ/mol # Calculated enthalpy of reaction UBr2Cl2
 #	Enthalpy of formation:	-907.9 kJ/mol
-        -analytic 3.8089e+000 -3.8781e-002 1.0125e+004 0.0000e+000 0.0000e+000
+        -analytic 3.8089e+0 -3.8781e-2 1.0125e+4 0e+0 0e+0
 #       -Range:  0-200
 
 UBr3
-       UBr3  =  + 1.0000 U+++ + 3.0000 Br-
-        log_k           20.2249
-	-delta_H	-154.91	kJ/mol	# Calculated enthalpy of reaction	UBr3
+       UBr3 = U+3 + 3 Br-
+        log_k 20.2249
+	-delta_H -154.91 kJ/mol # Calculated enthalpy of reaction UBr3
 #	Enthalpy of formation:	-698.7 kJ/mol
-        -analytic -2.4366e+002 -9.8651e-002 1.2538e+004 1.0151e+002 1.9572e+002
+        -analytic -2.4366e+2 -9.8651e-2 1.2538e+4 1.0151e+2 1.9572e+2
 #       -Range:  0-300
 
 UBr3Cl
-       UBr3Cl  =  + 1.0000 Cl- + 1.0000 U++++ + 3.0000 Br-
-        log_k           29.1178
-	-delta_H	-270.49	kJ/mol	# Calculated enthalpy of reaction	UBr3Cl
+       UBr3Cl = Cl- + U+4 + 3 Br-
+        log_k 29.1178
+	-delta_H -270.49 kJ/mol # Calculated enthalpy of reaction UBr3Cl
 #	Enthalpy of formation:	-852.3 kJ/mol
-        -analytic 1.1204e+001 -3.7109e-002 1.0473e+004 -2.4905e+000 1.7784e+002
+        -analytic 1.1204e+1 -3.7109e-2 1.0473e+4 -2.4905e+0 1.7784e+2
 #       -Range:  0-200
 
 UBr4
-       UBr4  =  + 1.0000 U++++ + 4.0000 Br-
-        log_k           31.2904
-	-delta_H	-275.113	kJ/mol	# Calculated enthalpy of reaction	UBr4
+       UBr4 = U+4 + 4 Br-
+        log_k 31.2904
+	-delta_H -275.113 kJ/mol # Calculated enthalpy of reaction UBr4
 #	Enthalpy of formation:	-802.1 kJ/mol
-        -analytic -3.3800e+002 -1.2940e-001 2.0674e+004 1.3678e+002 3.2270e+002
+        -analytic -3.38e+2 -1.294e-1 2.0674e+4 1.3678e+2 3.227e+2
 #       -Range:  0-300
 
 UBr5
-       UBr5 +2.0000 H2O  =  + 1.0000 UO2+ + 4.0000 H+ + 5.0000 Br-
-        log_k           41.6312
-	-delta_H	-250.567	kJ/mol	# Calculated enthalpy of reaction	UBr5
+       UBr5 + 2 H2O = UO2+ + 4 H+ + 5 Br-
+        log_k 41.6312
+	-delta_H -250.567 kJ/mol # Calculated enthalpy of reaction UBr5
 #	Enthalpy of formation:	-810.4 kJ/mol
-        -analytic -3.2773e+002 -1.4356e-001 1.8709e+004 1.4117e+002 2.9204e+002
+        -analytic -3.2773e+2 -1.4356e-1 1.8709e+4 1.4117e+2 2.9204e+2
 #       -Range:  0-300
 
 UBrCl2
-       UBrCl2  =  + 1.0000 Br- + 1.0000 U+++ + 2.0000 Cl-
-        log_k           14.5048
-	-delta_H	-132.663	kJ/mol	# Calculated enthalpy of reaction	UBrCl2
+       UBrCl2 = Br- + U+3 + 2 Cl-
+        log_k 14.5048
+	-delta_H -132.663 kJ/mol # Calculated enthalpy of reaction UBrCl2
 #	Enthalpy of formation:	-812.1 kJ/mol
-        -analytic -5.3713e+000 -3.4256e-002 4.6251e+003 5.8875e+000 7.8542e+001
+        -analytic -5.3713e+0 -3.4256e-2 4.6251e+3 5.8875e+0 7.8542e+1
 #       -Range:  0-200
 
 UBrCl3
-       UBrCl3  =  + 1.0000 Br- + 1.0000 U++++ + 3.0000 Cl-
-        log_k           23.5258
-	-delta_H	-246.642	kJ/mol	# Calculated enthalpy of reaction	UBrCl3
+       UBrCl3 = Br- + U+4 + 3 Cl-
+        log_k 23.5258
+	-delta_H -246.642 kJ/mol # Calculated enthalpy of reaction UBrCl3
 #	Enthalpy of formation:	-967.3 kJ/mol
-        -analytic -5.6867e+000 -4.1166e-002 9.6664e+003 3.6579e+000 1.6415e+002
+        -analytic -5.6867e+0 -4.1166e-2 9.6664e+3 3.6579e+0 1.6415e+2
 #       -Range:  0-200
 
 UC
-       UC +2.0000 H+ +1.7500 O2  =  + 0.5000 H2O + 1.0000 HCO3- + 1.0000 U+++
-        log_k           194.8241
-	-delta_H	-1202.82	kJ/mol	# Calculated enthalpy of reaction	UC
+       UC + 2 H+ + 1.75 O2 = 0.5 H2O + HCO3- + U+3
+        log_k 194.8241
+	-delta_H -1202.82 kJ/mol # Calculated enthalpy of reaction UC
 #	Enthalpy of formation:	-97.9 kJ/mol
-        -analytic -4.6329e+001 -4.4600e-002 6.1417e+004 1.9566e+001 9.5836e+002
+        -analytic -4.6329e+1 -4.46e-2 6.1417e+4 1.9566e+1 9.5836e+2
 #       -Range:  0-300
 
 UC1.94(alpha)
-       UC1.94 +2.6900 O2 +1.0600 H+ +0.4400 H2O  =  + 1.0000 U+++ + 1.9400 HCO3-
-        log_k           257.1619
-	-delta_H	-1583.84	kJ/mol	# Calculated enthalpy of reaction	UC1.94(alpha)
+       UC1.94 + 2.69 O2 + 1.06 H+ + 0.44 H2O = U+3 + 1.94 HCO3-
+        log_k 257.1619
+	-delta_H -1583.84 kJ/mol # Calculated enthalpy of reaction UC1.94(alpha)
 #	Enthalpy of formation:	-85.324 kJ/mol
-        -analytic -5.8194e+002 -1.4610e-001 1.0917e+005 2.1638e+002 -1.6852e+006
+        -analytic -5.8194e+2 -1.461e-1 1.0917e+5 2.1638e+2 -1.6852e+6
 #       -Range:  0-300
 
 UCl2F2
-       UCl2F2  =  + 1.0000 U++++ + 2.0000 Cl- + 2.0000 F-
-        log_k           -3.5085
-	-delta_H	-130.055	kJ/mol	# Calculated enthalpy of reaction	UCl2F2
+       UCl2F2 = U+4 + 2 Cl- + 2 F-
+        log_k -3.5085
+	-delta_H -130.055 kJ/mol # Calculated enthalpy of reaction UCl2F2
 #	Enthalpy of formation:	-1466 kJ/mol
-        -analytic -3.9662e+002 -1.3879e-001 1.4710e+004 1.5562e+002 2.2965e+002
+        -analytic -3.9662e+2 -1.3879e-1 1.471e+4 1.5562e+2 2.2965e+2
 #       -Range:  0-300
 
 UCl2I2
-       UCl2I2  =  + 1.0000 U++++ + 2.0000 Cl- + 2.0000 I-
-        log_k           30.2962
-	-delta_H	-270.364	kJ/mol	# Calculated enthalpy of reaction	UCl2I2
+       UCl2I2 = U+4 + 2 Cl- + 2 I-
+        log_k 30.2962
+	-delta_H -270.364 kJ/mol # Calculated enthalpy of reaction UCl2I2
 #	Enthalpy of formation:	-768.8 kJ/mol
-        -analytic -1.2922e+001 -4.3178e-002 1.1219e+004 7.4562e+000 1.9052e+002
+        -analytic -1.2922e+1 -4.3178e-2 1.1219e+4 7.4562e+0 1.9052e+2
 #       -Range:  0-200
 
 UCl3
-       UCl3  =  + 1.0000 U+++ + 3.0000 Cl-
-        log_k           13.0062
-	-delta_H	-126.639	kJ/mol	# Calculated enthalpy of reaction	UCl3
+       UCl3 = U+3 + 3 Cl-
+        log_k 13.0062
+	-delta_H -126.639 kJ/mol # Calculated enthalpy of reaction UCl3
 #	Enthalpy of formation:	-863.7 kJ/mol
-        -analytic -2.6388e+002 -1.0241e-001 1.1629e+004 1.0846e+002 1.8155e+002
+        -analytic -2.6388e+2 -1.0241e-1 1.1629e+4 1.0846e+2 1.8155e+2
 #       -Range:  0-300
 
 UCl3F
-       UCl3F  =  + 1.0000 F- + 1.0000 U++++ + 3.0000 Cl-
-        log_k           10.3200
-	-delta_H	-184.787	kJ/mol	# Calculated enthalpy of reaction	UCl3F
+       UCl3F = F- + U+4 + 3 Cl-
+        log_k 10.32
+	-delta_H -184.787 kJ/mol # Calculated enthalpy of reaction UCl3F
 #	Enthalpy of formation:	-1243 kJ/mol
-        -analytic -3.7971e+002 -1.3681e-001 1.7127e+004 1.5086e+002 2.6736e+002
+        -analytic -3.7971e+2 -1.3681e-1 1.7127e+4 1.5086e+2 2.6736e+2
 #       -Range:  0-300
 
 UCl3I
-       UCl3I  =  + 1.0000 I- + 1.0000 U++++ + 3.0000 Cl-
-        log_k           25.5388
-	-delta_H	-251.041	kJ/mol	# Calculated enthalpy of reaction	UCl3I
+       UCl3I = I- + U+4 + 3 Cl-
+        log_k 25.5388
+	-delta_H -251.041 kJ/mol # Calculated enthalpy of reaction UCl3I
 #	Enthalpy of formation:	-898.3 kJ/mol
-        -analytic -1.3362e+001 -4.3214e-002 1.0167e+004 7.1426e+000 1.7265e+002
+        -analytic -1.3362e+1 -4.3214e-2 1.0167e+4 7.1426e+0 1.7265e+2
 #       -Range:  0-200
 
 UCl4
-       UCl4  =  + 1.0000 U++++ + 4.0000 Cl-
-        log_k           21.9769
-	-delta_H	-240.719	kJ/mol	# Calculated enthalpy of reaction	UCl4
+       UCl4 = U+4 + 4 Cl-
+        log_k 21.9769
+	-delta_H -240.719 kJ/mol # Calculated enthalpy of reaction UCl4
 #	Enthalpy of formation:	-1018.8 kJ/mol
-        -analytic -3.6881e+002 -1.3618e-001 1.9685e+004 1.4763e+002 3.0727e+002
+        -analytic -3.6881e+2 -1.3618e-1 1.9685e+4 1.4763e+2 3.0727e+2
 #       -Range:  0-300
 
 UCl5
-       UCl5 +2.0000 H2O  =  + 1.0000 UO2+ + 4.0000 H+ + 5.0000 Cl-
-        log_k           37.3147
-	-delta_H	-249.849	kJ/mol	# Calculated enthalpy of reaction	UCl5
+       UCl5 + 2 H2O = UO2+ + 4 H+ + 5 Cl-
+        log_k 37.3147
+	-delta_H -249.849 kJ/mol # Calculated enthalpy of reaction UCl5
 #	Enthalpy of formation:	-1039 kJ/mol
-        -analytic -3.6392e+002 -1.5133e-001 1.9617e+004 1.5376e+002 3.0622e+002
+        -analytic -3.6392e+2 -1.5133e-1 1.9617e+4 1.5376e+2 3.0622e+2
 #       -Range:  0-300
 
 UCl6
-       UCl6 +2.0000 H2O  =  + 1.0000 UO2++ + 4.0000 H+ + 6.0000 Cl-
-        log_k           57.5888
-	-delta_H	-383.301	kJ/mol	# Calculated enthalpy of reaction	UCl6
+       UCl6 + 2 H2O = UO2+2 + 4 H+ + 6 Cl-
+        log_k 57.5888
+	-delta_H -383.301 kJ/mol # Calculated enthalpy of reaction UCl6
 #	Enthalpy of formation:	-1066.5 kJ/mol
-        -analytic -4.5589e+002 -1.9203e-001 2.8029e+004 1.9262e+002 4.3750e+002
+        -analytic -4.5589e+2 -1.9203e-1 2.8029e+4 1.9262e+2 4.375e+2
 #       -Range:  0-300
 
 UClF3
-       UClF3  =  + 1.0000 Cl- + 1.0000 U++++ + 3.0000 F-
-        log_k           -17.5122
-	-delta_H	-74.3225	kJ/mol	# Calculated enthalpy of reaction	UClF3
+       UClF3 = Cl- + U+4 + 3 F-
+        log_k -17.5122
+	-delta_H -74.3225 kJ/mol # Calculated enthalpy of reaction UClF3
 #	Enthalpy of formation:	-1690 kJ/mol
-        -analytic -4.1346e+002 -1.4077e-001 1.2237e+004 1.6036e+002 1.9107e+002
+        -analytic -4.1346e+2 -1.4077e-1 1.2237e+4 1.6036e+2 1.9107e+2
 #       -Range:  0-300
 
 UClI3
-       UClI3  =  + 1.0000 Cl- + 1.0000 U++++ + 3.0000 I-
-        log_k           35.2367
-	-delta_H	-285.187	kJ/mol	# Calculated enthalpy of reaction	UClI3
+       UClI3 = Cl- + U+4 + 3 I-
+        log_k 35.2367
+	-delta_H -285.187 kJ/mol # Calculated enthalpy of reaction UClI3
 #	Enthalpy of formation:	-643.8 kJ/mol
-        -analytic -1.1799e+001 -4.3208e-002 1.2045e+004 7.8829e+000 2.0455e+002
+        -analytic -1.1799e+1 -4.3208e-2 1.2045e+4 7.8829e+0 2.0455e+2
 #       -Range:  0-200
 
 UF3
-       UF3  =  + 1.0000 U+++ + 3.0000 F-
-        log_k           -19.4125
-	-delta_H	6.2572	kJ/mol	# Calculated enthalpy of reaction	UF3
+       UF3 = U+3 + 3 F-
+        log_k -19.4125
+	-delta_H 6.2572 kJ/mol # Calculated enthalpy of reaction UF3
 #	Enthalpy of formation:	-1501.4 kJ/mol
-        -analytic -3.1530e+002 -1.0945e-001 6.1335e+003 1.2443e+002 9.5799e+001
+        -analytic -3.153e+2 -1.0945e-1 6.1335e+3 1.2443e+2 9.5799e+1
 #       -Range:  0-300
 
 UF4
-       UF4  =  + 1.0000 U++++ + 4.0000 F-
-        log_k           -29.2004
-	-delta_H	-18.3904	kJ/mol	# Calculated enthalpy of reaction	UF4
+       UF4 = U+4 + 4 F-
+        log_k -29.2004
+	-delta_H -18.3904 kJ/mol # Calculated enthalpy of reaction UF4
 #	Enthalpy of formation:	-1914.2 kJ/mol
-        -analytic -4.2411e+002 -1.4147e-001 9.6621e+003 1.6352e+002 1.5089e+002
+        -analytic -4.2411e+2 -1.4147e-1 9.6621e+3 1.6352e+2 1.5089e+2
 #       -Range:  0-300
 
 UF4:2.5H2O
-       UF4:2.5H2O  =  + 1.0000 U++++ + 2.5000 H2O + 4.0000 F-
-        log_k           -33.3685
-	-delta_H	24.2888	kJ/mol	# Calculated enthalpy of reaction	UF4:2.5H2O
+       UF4:2.5H2O = U+4 + 2.5 H2O + 4 F-
+        log_k -33.3685
+	-delta_H 24.2888 kJ/mol # Calculated enthalpy of reaction UF4:2.5H2O
 #	Enthalpy of formation:	-2671.47 kJ/mol
-        -analytic -4.4218e+002 -1.4305e-001 8.2922e+003 1.7118e+002 1.2952e+002
+        -analytic -4.4218e+2 -1.4305e-1 8.2922e+3 1.7118e+2 1.2952e+2
 #       -Range:  0-300
 
 UF5(alpha)
-       UF5 +2.0000 H2O  =  + 1.0000 UO2+ + 4.0000 H+ + 5.0000 F-
-        log_k           -12.8376
-	-delta_H	-54.8883	kJ/mol	# Calculated enthalpy of reaction	UF5(alpha)
+       UF5 + 2 H2O = UO2+ + 4 H+ + 5 F-
+        log_k -12.8376
+	-delta_H -54.8883 kJ/mol # Calculated enthalpy of reaction UF5(alpha)
 #	Enthalpy of formation:	-2075.3 kJ/mol
-        -analytic -4.5126e+002 -1.6121e-001 1.1997e+004 1.8030e+002 1.8733e+002
+        -analytic -4.5126e+2 -1.6121e-1 1.1997e+4 1.803e+2 1.8733e+2
 #       -Range:  0-300
 
 UF5(beta)
-       UF5 +2.0000 H2O  =  + 1.0000 UO2+ + 4.0000 H+ + 5.0000 F-
-        log_k           -13.1718
-	-delta_H	-46.9883	kJ/mol	# Calculated enthalpy of reaction	UF5(beta)
+       UF5 + 2 H2O = UO2+ + 4 H+ + 5 F-
+        log_k -13.1718
+	-delta_H -46.9883 kJ/mol # Calculated enthalpy of reaction UF5(beta)
 #	Enthalpy of formation:	-2083.2 kJ/mol
-        -analytic -4.5020e+002 -1.6121e-001 1.1584e+004 1.8030e+002 1.8089e+002
+        -analytic -4.502e+2 -1.6121e-1 1.1584e+4 1.803e+2 1.8089e+2
 #       -Range:  0-300
 
 UF6
-       UF6 +2.0000 H2O  =  + 1.0000 UO2++ + 4.0000 H+ + 6.0000 F-
-        log_k           17.4292
-	-delta_H	-261.709	kJ/mol	# Calculated enthalpy of reaction	UF6
+       UF6 + 2 H2O = UO2+2 + 4 H+ + 6 F-
+        log_k 17.4292
+	-delta_H -261.709 kJ/mol # Calculated enthalpy of reaction UF6
 #	Enthalpy of formation:	-2197.7 kJ/mol
-        -analytic -5.8427e+002 -2.1223e-001 2.5296e+004 2.3440e+002 3.9489e+002
+        -analytic -5.8427e+2 -2.1223e-1 2.5296e+4 2.344e+2 3.9489e+2
 #       -Range:  0-300
 
 UH3(beta)
-       UH3 +3.0000 H+ +1.5000 O2  =  + 1.0000 U+++ + 3.0000 H2O
-        log_k           199.7683
-	-delta_H	-1201.43	kJ/mol	# Calculated enthalpy of reaction	UH3(beta)
+       UH3 + 3 H+ + 1.5 O2 = U+3 + 3 H2O
+        log_k 199.7683
+	-delta_H -1201.43 kJ/mol # Calculated enthalpy of reaction UH3(beta)
 #	Enthalpy of formation:	-126.98 kJ/mol
-        -analytic 5.2870e+001 4.2151e-003 6.0167e+004 -2.2701e+001 1.0217e+003
+        -analytic 5.287e+1 4.2151e-3 6.0167e+4 -2.2701e+1 1.0217e+3
 #       -Range:  0-200
 
 UI3
-       UI3  =  + 1.0000 U+++ + 3.0000 I-
-        log_k           29.0157
-	-delta_H	-192.407	kJ/mol	# Calculated enthalpy of reaction	UI3
+       UI3 = U+3 + 3 I-
+        log_k 29.0157
+	-delta_H -192.407 kJ/mol # Calculated enthalpy of reaction UI3
 #	Enthalpy of formation:	-467.4 kJ/mol
-        -analytic -2.4505e+002 -9.9867e-002 1.4579e+004 1.0301e+002 2.2757e+002
+        -analytic -2.4505e+2 -9.9867e-2 1.4579e+4 1.0301e+2 2.2757e+2
 #       -Range:  0-300
 
 UI4
-       UI4  =  + 1.0000 U++++ + 4.0000 I-
-        log_k           39.3102
-	-delta_H	-300.01	kJ/mol	# Calculated enthalpy of reaction	UI4
+       UI4 = U+4 + 4 I-
+        log_k 39.3102
+	-delta_H -300.01 kJ/mol # Calculated enthalpy of reaction UI4
 #	Enthalpy of formation:	-518.8 kJ/mol
-        -analytic -3.4618e+002 -1.3227e-001 2.2320e+004 1.4145e+002 3.4839e+002
+        -analytic -3.4618e+2 -1.3227e-1 2.232e+4 1.4145e+2 3.4839e+2
 #       -Range:  0-300
 
 UN
-       UN +3.0000 H+  =  + 1.0000 NH3 + 1.0000 U+++
-        log_k           41.7130
-	-delta_H	-280.437	kJ/mol	# Calculated enthalpy of reaction	UN
+       UN + 3 H+ = NH3 + U+3
+        log_k 41.713
+	-delta_H -280.437 kJ/mol # Calculated enthalpy of reaction UN
 #	Enthalpy of formation:	-290 kJ/mol
-        -analytic -1.6393e+002 -1.1679e-003 2.8845e+003 6.5637e+001 3.0122e+006
+        -analytic -1.6393e+2 -1.1679e-3 2.8845e+3 6.5637e+1 3.0122e+6
 #       -Range:  0-300
 
 UN1.59(alpha)
-       UN1.59 +1.8850 H2O +1.0000 H+ +0.0575 O2  =  + 1.0000 UO2+ + 1.5900 NH3
-        log_k           38.3930
-	-delta_H	-235.75	kJ/mol	# Calculated enthalpy of reaction	UN1.59(alpha)
+       UN1.59 + 1.885 H2O + H+ + 0.0575 O2 = UO2+ + 1.59 NH3
+        log_k 38.393
+	-delta_H -235.75 kJ/mol # Calculated enthalpy of reaction UN1.59(alpha)
 #	Enthalpy of formation:	-379.2 kJ/mol
-        -analytic 1.8304e+001 1.1109e-002 1.2064e+004 -9.5741e+000 2.0485e+002
+        -analytic 1.8304e+1 1.1109e-2 1.2064e+4 -9.5741e+0 2.0485e+2
 #       -Range:  0-200
 
 UN1.73(alpha)
-       UN1.73 +2.0950 H2O +1.0000 H+  =  + 0.0475 O2 + 1.0000 UO2+ + 1.7300 NH3
-        log_k           27.2932
-	-delta_H	-169.085	kJ/mol	# Calculated enthalpy of reaction	UN1.73(alpha)
+       UN1.73 + 2.095 H2O + H+ = 0.0475 O2 + UO2+ + 1.73 NH3
+        log_k 27.2932
+	-delta_H -169.085 kJ/mol # Calculated enthalpy of reaction UN1.73(alpha)
 #	Enthalpy of formation:	-398.5 kJ/mol
-        -analytic 1.0012e+001 1.0398e-002 8.9348e+003 -6.3817e+000 1.5172e+002
+        -analytic 1.0012e+1 1.0398e-2 8.9348e+3 -6.3817e+0 1.5172e+2
 #       -Range:  0-200
 
 UO2(AsO3)2
-       UO2(AsO3)2 +2.0000 H2O  =  + 1.0000 UO2++ + 2.0000 H2AsO4-
-        log_k           6.9377
-	-delta_H	-109.843	kJ/mol	# Calculated enthalpy of reaction	UO2(AsO3)2
+       UO2(AsO3)2 + 2 H2O = UO2+2 + 2 H2AsO4-
+        log_k 6.9377
+	-delta_H -109.843 kJ/mol # Calculated enthalpy of reaction UO2(AsO3)2
 #	Enthalpy of formation:	-2156.6 kJ/mol
-        -analytic -1.6050e+002 -6.6472e-002 8.2129e+003 6.4533e+001 1.2820e+002
+        -analytic -1.605e+2 -6.6472e-2 8.2129e+3 6.4533e+1 1.282e+2
 #       -Range:  0-300
 
 UO2(IO3)2
-       UO2(IO3)2  =  + 1.0000 UO2++ + 2.0000 IO3-
-        log_k           -7.2871
-	-delta_H	-0.3862	kJ/mol	# Calculated enthalpy of reaction	UO2(IO3)2
+       UO2(IO3)2 = UO2+2 + 2 IO3-
+        log_k -7.2871
+	-delta_H -0.3862 kJ/mol # Calculated enthalpy of reaction UO2(IO3)2
 #	Enthalpy of formation:	-1461.28 kJ/mol
-        -analytic -2.7047e+001 -1.4267e-002 -1.5055e+001 9.7226e+000 -2.4640e-001
+        -analytic -2.7047e+1 -1.4267e-2 -1.5055e+1 9.7226e+0 -2.464e-1
 #       -Range:  0-200
 
 UO2(NO3)2
-       UO2(NO3)2  =  + 1.0000 UO2++ + 2.0000 NO3-
-        log_k           11.9598
-	-delta_H	-81.6219	kJ/mol	# Calculated enthalpy of reaction	UO2(NO3)2
+       UO2(NO3)2 = UO2+2 + 2 NO3-
+        log_k 11.9598
+	-delta_H -81.6219 kJ/mol # Calculated enthalpy of reaction UO2(NO3)2
 #	Enthalpy of formation:	-1351 kJ/mol
-        -analytic -1.2216e+001 -1.1261e-002 3.9895e+003 5.7166e+000 6.7751e+001
+        -analytic -1.2216e+1 -1.1261e-2 3.9895e+3 5.7166e+0 6.7751e+1
 #       -Range:  0-200
 
 UO2(NO3)2:2H2O
-       UO2(NO3)2:2H2O  =  + 1.0000 UO2++ + 2.0000 H2O + 2.0000 NO3-
-        log_k           4.9446
-	-delta_H	-25.5995	kJ/mol	# Calculated enthalpy of reaction	UO2(NO3)2:2H2O
+       UO2(NO3)2:2H2O = UO2+2 + 2 H2O + 2 NO3-
+        log_k 4.9446
+	-delta_H -25.5995 kJ/mol # Calculated enthalpy of reaction UO2(NO3)2:2H2O
 #	Enthalpy of formation:	-1978.7 kJ/mol
-        -analytic -1.3989e+002 -5.2130e-002 4.3758e+003 5.8868e+001 6.8322e+001
+        -analytic -1.3989e+2 -5.213e-2 4.3758e+3 5.8868e+1 6.8322e+1
 #       -Range:  0-300
 
 UO2(NO3)2:3H2O
-       UO2(NO3)2:3H2O  =  + 1.0000 UO2++ + 2.0000 NO3- + 3.0000 H2O
-        log_k           3.7161
-	-delta_H	-9.73686	kJ/mol	# Calculated enthalpy of reaction	UO2(NO3)2:3H2O
+       UO2(NO3)2:3H2O = UO2+2 + 2 NO3- + 3 H2O
+        log_k 3.7161
+	-delta_H -9.73686 kJ/mol # Calculated enthalpy of reaction UO2(NO3)2:3H2O
 #	Enthalpy of formation:	-2280.4 kJ/mol
-        -analytic -1.5037e+002 -5.2234e-002 4.0783e+003 6.3024e+001 6.3682e+001
+        -analytic -1.5037e+2 -5.2234e-2 4.0783e+3 6.3024e+1 6.3682e+1
 #       -Range:  0-300
 
 UO2(NO3)2:6H2O
-       UO2(NO3)2:6H2O  =  + 1.0000 UO2++ + 2.0000 NO3- + 6.0000 H2O
-        log_k           2.3189
-	-delta_H	19.8482	kJ/mol	# Calculated enthalpy of reaction	UO2(NO3)2:6H2O
+       UO2(NO3)2:6H2O = UO2+2 + 2 NO3- + 6 H2O
+        log_k 2.3189
+	-delta_H 19.8482 kJ/mol # Calculated enthalpy of reaction UO2(NO3)2:6H2O
 #	Enthalpy of formation:	-3167.5 kJ/mol
-        -analytic -1.4019e+002 -4.3682e-002 2.7842e+003 5.9070e+001 4.3486e+001
+        -analytic -1.4019e+2 -4.3682e-2 2.7842e+3 5.907e+1 4.3486e+1
 #       -Range:  0-300
 
 UO2(NO3)2:H2O
-       UO2(NO3)2:H2O  =  + 1.0000 H2O + 1.0000 UO2++ + 2.0000 NO3-
-        log_k           8.5103
-	-delta_H	-54.4602	kJ/mol	# Calculated enthalpy of reaction	UO2(NO3)2:H2O
+       UO2(NO3)2:H2O = H2O + UO2+2 + 2 NO3-
+        log_k 8.5103
+	-delta_H -54.4602 kJ/mol # Calculated enthalpy of reaction UO2(NO3)2:H2O
 #	Enthalpy of formation:	-1664 kJ/mol
-        -analytic -3.7575e+001 -1.1342e-002 3.7548e+003 1.4899e+001 6.3776e+001
+        -analytic -3.7575e+1 -1.1342e-2 3.7548e+3 1.4899e+1 6.3776e+1
 #       -Range:  0-200
 
 UO2(OH)2(beta)
-       UO2(OH)2 +2.0000 H+  =  + 1.0000 UO2++ + 2.0000 H2O
-        log_k           4.9457
-	-delta_H	-56.8767	kJ/mol	# Calculated enthalpy of reaction	UO2(OH)2(beta)
+       UO2(OH)2 + 2 H+ = UO2+2 + 2 H2O
+        log_k 4.9457
+	-delta_H -56.8767 kJ/mol # Calculated enthalpy of reaction UO2(OH)2(beta)
 #	Enthalpy of formation:	-1533.8 kJ/mol
-        -analytic -1.7478e+001 -1.6806e-003 3.4226e+003 4.6260e+000 5.3412e+001
+        -analytic -1.7478e+1 -1.6806e-3 3.4226e+3 4.626e+0 5.3412e+1
 #       -Range:  0-300
 
 UO2(PO3)2
-       UO2(PO3)2 +2.0000 H2O  =  + 1.0000 UO2++ + 2.0000 H+ + 2.0000 HPO4--
-        log_k           -16.2805
-	-delta_H	-58.4873	kJ/mol	# Calculated enthalpy of reaction	UO2(PO3)2
+       UO2(PO3)2 + 2 H2O = UO2+2 + 2 H+ + 2 HPO4-2
+        log_k -16.2805
+	-delta_H -58.4873 kJ/mol # Calculated enthalpy of reaction UO2(PO3)2
 #	Enthalpy of formation:	-2973 kJ/mol
-        -analytic -3.2995e+002 -1.3747e-001 8.0652e+003 1.3237e+002 1.2595e+002
+        -analytic -3.2995e+2 -1.3747e-1 8.0652e+3 1.3237e+2 1.2595e+2
 #       -Range:  0-300
 
 UO2(am)
-       UO2 +4.0000 H+  =  + 1.0000 U++++ + 2.0000 H2O
-        log_k           0.1091
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	UO2(am)
+       UO2 + 4 H+ = U+4 + 2 H2O
+        log_k 0.1091
+	-delta_H 0 # Not possible to calculate enthalpy of reaction UO2(am)
 #	Enthalpy of formation:	0 kcal/mol
 
 UO2.25
-       UO2.25 +2.5000 H+  =  + 0.5000 U++++ + 0.5000 UO2+ + 1.2500 H2O
-        log_k           -4.8193
-	-delta_H	-37.1614	kJ/mol	# Calculated enthalpy of reaction	UO2.25
+       UO2.25 + 2.5 H+ = 0.5 U+4 + 0.5 UO2+ + 1.25 H2O
+        log_k -4.8193
+	-delta_H -37.1614 kJ/mol # Calculated enthalpy of reaction UO2.25
 #	Enthalpy of formation:	-1128.3 kJ/mol
-        -analytic -1.9073e+002 -4.1793e-002 7.3391e+003 7.0213e+001 1.1457e+002
+        -analytic -1.9073e+2 -4.1793e-2 7.3391e+3 7.0213e+1 1.1457e+2
 #       -Range:  0-300
 
 UO2.25(beta)
-       UO2.25 +2.5000 H+  =  + 0.5000 U++++ + 0.5000 UO2+ + 1.2500 H2O
-        log_k           -4.7593
-	-delta_H	-38.0614	kJ/mol	# Calculated enthalpy of reaction	UO2.25(beta)
+       UO2.25 + 2.5 H+ = 0.5 U+4 + 0.5 UO2+ + 1.25 H2O
+        log_k -4.7593
+	-delta_H -38.0614 kJ/mol # Calculated enthalpy of reaction UO2.25(beta)
 #	Enthalpy of formation:	-1127.4 kJ/mol
-        -analytic -3.6654e+001 -2.4013e-003 2.9632e+003 9.1625e+000 4.6249e+001
+        -analytic -3.6654e+1 -2.4013e-3 2.9632e+3 9.1625e+0 4.6249e+1
 #       -Range:  0-300
 
 UO2.3333(beta)
 #       UO2.3333 +8.0000 H+  =  + 0.3333 O2 + 2.0000 U++++ + 4.0000 H2O
-       (UO2.3333)2 + 8.0000 H+  =  0.3333 O2 + 2.0000 U++++ + 4.0000 H2O 
-        log_k           -27.7177
-	-delta_H	-1187.8	kJ/mol	# Calculated enthalpy of reaction	UO2.3333(beta)
+       (UO2.3333)2 + 8 H+ = 0.3333 O2 + 2 U+4 + 4 H2O
+        log_k -27.7177
+	-delta_H -1187.8 kJ/mol # Calculated enthalpy of reaction UO2.3333(beta)
 #	Enthalpy of formation:	-1142 kJ/mol
-        -analytic -7.4790e+000 -6.8382e-004 -2.7277e+003 -7.2107e+000 6.1873e+005
+        -analytic -7.479e+0 -6.8382e-4 -2.7277e+3 -7.2107e+0 6.1873e+5
 #       -Range:  0-300
 
 UO2.6667
 #       UO2.6667 +8.0000 H+  =  + 0.6667 O2 + 2.0000 U++++ + 4.0000 H2O
-       (UO2.6667)2 +8.0000 H+  =  + 0.6667 O2 + 2.0000 U++++ + 4.0000 H2O 
-        log_k           -43.6051
-	-delta_H	-1142.24	kJ/mol	# Calculated enthalpy of reaction	UO2.6667
+       (UO2.6667)2 + 8 H+ = 0.6667 O2 + 2 U+4 + 4 H2O
+        log_k -43.6051
+	-delta_H -1142.24 kJ/mol # Calculated enthalpy of reaction UO2.6667
 #	Enthalpy of formation:	-1191.6 kJ/mol
-        -analytic 1.2095e+002 2.0118e-002 -1.4968e+004 -5.3552e+001 1.0813e+006
+        -analytic 1.2095e+2 2.0118e-2 -1.4968e+4 -5.3552e+1 1.0813e+6
 #       -Range:  0-300
 
 UO2Br2
-       UO2Br2  =  + 1.0000 UO2++ + 2.0000 Br-
-        log_k           16.5103
-	-delta_H	-124.607	kJ/mol	# Calculated enthalpy of reaction	UO2Br2
+       UO2Br2 = UO2+2 + 2 Br-
+        log_k 16.5103
+	-delta_H -124.607 kJ/mol # Calculated enthalpy of reaction UO2Br2
 #	Enthalpy of formation:	-1137.4 kJ/mol
-        -analytic -1.4876e+002 -6.2715e-002 9.0200e+003 6.2108e+001 1.4079e+002
+        -analytic -1.4876e+2 -6.2715e-2 9.02e+3 6.2108e+1 1.4079e+2
 #       -Range:  0-300
 
 UO2Br2:3H2O
-       UO2Br2:3H2O  =  + 1.0000 UO2++ + 2.0000 Br- + 3.0000 H2O
-        log_k           9.4113
-	-delta_H	-61.5217	kJ/mol	# Calculated enthalpy of reaction	UO2Br2:3H2O
+       UO2Br2:3H2O = UO2+2 + 2 Br- + 3 H2O
+        log_k 9.4113
+	-delta_H -61.5217 kJ/mol # Calculated enthalpy of reaction UO2Br2:3H2O
 #	Enthalpy of formation:	-2058 kJ/mol
-        -analytic -6.8507e+001 -1.6834e-002 5.1409e+003 2.6546e+001 8.7324e+001
+        -analytic -6.8507e+1 -1.6834e-2 5.1409e+3 2.6546e+1 8.7324e+1
 #       -Range:  0-200
 
 UO2Br2:H2O
-       UO2Br2:H2O  =  + 1.0000 H2O + 1.0000 UO2++ + 2.0000 Br-
-        log_k           12.1233
-	-delta_H	-91.945	kJ/mol	# Calculated enthalpy of reaction	UO2Br2:H2O
+       UO2Br2:H2O = H2O + UO2+2 + 2 Br-
+        log_k 12.1233
+	-delta_H -91.945 kJ/mol # Calculated enthalpy of reaction UO2Br2:H2O
 #	Enthalpy of formation:	-1455.9 kJ/mol
-        -analytic -1.7519e+001 -1.6603e-002 4.3544e+003 8.0748e+000 7.3950e+001
+        -analytic -1.7519e+1 -1.6603e-2 4.3544e+3 8.0748e+0 7.395e+1
 #       -Range:  0-200
 
 UO2BrOH:2H2O
-       UO2BrOH:2H2O +1.0000 H+  =  + 1.0000 Br- + 1.0000 UO2++ + 3.0000 H2O
-        log_k           4.2026
-	-delta_H	-39.8183	kJ/mol	# Calculated enthalpy of reaction	UO2BrOH:2H2O
+       UO2BrOH:2H2O + H+ = Br- + UO2+2 + 3 H2O
+        log_k 4.2026
+	-delta_H -39.8183 kJ/mol # Calculated enthalpy of reaction UO2BrOH:2H2O
 #	Enthalpy of formation:	-1958.2 kJ/mol
-        -analytic -8.3411e+001 -1.0024e-002 5.0411e+003 2.9781e+001 8.5633e+001
+        -analytic -8.3411e+1 -1.0024e-2 5.0411e+3 2.9781e+1 8.5633e+1
 #       -Range:  0-200
 
 UO2CO3
-       UO2CO3 +1.0000 H+  =  + 1.0000 HCO3- + 1.0000 UO2++
-        log_k           -4.1267
-	-delta_H	-19.2872	kJ/mol	# Calculated enthalpy of reaction	UO2CO3
+       UO2CO3 + H+ = HCO3- + UO2+2
+        log_k -4.1267
+	-delta_H -19.2872 kJ/mol # Calculated enthalpy of reaction UO2CO3
 #	Enthalpy of formation:	-1689.65 kJ/mol
-        -analytic -4.4869e+001 -1.1541e-002 1.9475e+003 1.5215e+001 3.3086e+001
+        -analytic -4.4869e+1 -1.1541e-2 1.9475e+3 1.5215e+1 3.3086e+1
 #       -Range:  0-200
 
 UO2Cl
-       UO2Cl  =  + 1.0000 Cl- + 1.0000 UO2+
-        log_k           -0.5154
-	-delta_H	-21.1067	kJ/mol	# Calculated enthalpy of reaction	UO2Cl
+       UO2Cl = Cl- + UO2+
+        log_k -0.5154
+	-delta_H -21.1067 kJ/mol # Calculated enthalpy of reaction UO2Cl
 #	Enthalpy of formation:	-1171.1 kJ/mol
-        -analytic -7.3291e+001 -2.5940e-002 2.5753e+003 2.9038e+001 4.0207e+001
+        -analytic -7.3291e+1 -2.594e-2 2.5753e+3 2.9038e+1 4.0207e+1
 #       -Range:  0-300
 
 UO2Cl2
-       UO2Cl2  =  + 1.0000 UO2++ + 2.0000 Cl-
-        log_k           12.1394
-	-delta_H	-109.559	kJ/mol	# Calculated enthalpy of reaction	UO2Cl2
+       UO2Cl2 = UO2+2 + 2 Cl-
+        log_k 12.1394
+	-delta_H -109.559 kJ/mol # Calculated enthalpy of reaction UO2Cl2
 #	Enthalpy of formation:	-1243.6 kJ/mol
-        -analytic -1.6569e+002 -6.6249e-002 8.6920e+003 6.8055e+001 1.3568e+002
+        -analytic -1.6569e+2 -6.6249e-2 8.692e+3 6.8055e+1 1.3568e+2
 #       -Range:  0-300
 
 UO2Cl2:3H2O
-       UO2Cl2:3H2O  =  + 1.0000 UO2++ + 2.0000 Cl- + 3.0000 H2O
-        log_k           5.6163
-	-delta_H	-45.8743	kJ/mol	# Calculated enthalpy of reaction	UO2Cl2:3H2O
+       UO2Cl2:3H2O = UO2+2 + 2 Cl- + 3 H2O
+        log_k 5.6163
+	-delta_H -45.8743 kJ/mol # Calculated enthalpy of reaction UO2Cl2:3H2O
 #	Enthalpy of formation:	-2164.8 kJ/mol
-        -analytic -8.4932e+001 -2.0867e-002 4.7594e+003 3.2654e+001 8.0850e+001
+        -analytic -8.4932e+1 -2.0867e-2 4.7594e+3 3.2654e+1 8.085e+1
 #       -Range:  0-200
 
 UO2Cl2:H2O
-       UO2Cl2:H2O  =  + 1.0000 H2O + 1.0000 UO2++ + 2.0000 Cl-
-        log_k           8.2880
-	-delta_H	-79.1977	kJ/mol	# Calculated enthalpy of reaction	UO2Cl2:H2O
+       UO2Cl2:H2O = H2O + UO2+2 + 2 Cl-
+        log_k 8.288
+	-delta_H -79.1977 kJ/mol # Calculated enthalpy of reaction UO2Cl2:H2O
 #	Enthalpy of formation:	-1559.8 kJ/mol
-        -analytic -3.4458e+001 -2.0630e-002 4.1231e+003 1.4170e+001 7.0029e+001
+        -analytic -3.4458e+1 -2.063e-2 4.1231e+3 1.417e+1 7.0029e+1
 #       -Range:  0-200
 
 UO2ClOH:2H2O
-       UO2ClOH:2H2O +1.0000 H+  =  + 1.0000 Cl- + 1.0000 UO2++ + 3.0000 H2O
-        log_k           2.3064
-	-delta_H	-33.1947	kJ/mol	# Calculated enthalpy of reaction	UO2ClOH:2H2O
+       UO2ClOH:2H2O + H+ = Cl- + UO2+2 + 3 H2O
+        log_k 2.3064
+	-delta_H -33.1947 kJ/mol # Calculated enthalpy of reaction UO2ClOH:2H2O
 #	Enthalpy of formation:	-2010.4 kJ/mol
-        -analytic -9.1834e+001 -1.2041e-002 4.9131e+003 3.2835e+001 8.3462e+001
+        -analytic -9.1834e+1 -1.2041e-2 4.9131e+3 3.2835e+1 8.3462e+1
 #       -Range:  0-200
 
 UO2F2
-       UO2F2  =  + 1.0000 UO2++ + 2.0000 F-
-        log_k           -7.2302
-	-delta_H	-36.1952	kJ/mol	# Calculated enthalpy of reaction	UO2F2
+       UO2F2 = UO2+2 + 2 F-
+        log_k -7.2302
+	-delta_H -36.1952 kJ/mol # Calculated enthalpy of reaction UO2F2
 #	Enthalpy of formation:	-1653.5 kJ/mol
-        -analytic -2.0303e+002 -7.1028e-002 5.9356e+003 7.9627e+001 9.2679e+001
+        -analytic -2.0303e+2 -7.1028e-2 5.9356e+3 7.9627e+1 9.2679e+1
 #       -Range:  0-300
 
 UO2F2:3H2O
-       UO2F2:3H2O  =  + 1.0000 UO2++ + 2.0000 F- + 3.0000 H2O
-        log_k           -7.3692
-	-delta_H	-12.8202	kJ/mol	# Calculated enthalpy of reaction	UO2F2:3H2O
+       UO2F2:3H2O = UO2+2 + 2 F- + 3 H2O
+        log_k -7.3692
+	-delta_H -12.8202 kJ/mol # Calculated enthalpy of reaction UO2F2:3H2O
 #	Enthalpy of formation:	-2534.39 kJ/mol
-        -analytic -1.0286e+002 -2.1223e-002 3.4855e+003 3.6420e+001 5.9224e+001
+        -analytic -1.0286e+2 -2.1223e-2 3.4855e+3 3.642e+1 5.9224e+1
 #       -Range:  0-200
 
 UO2FOH
-       UO2FOH +1.0000 H+  =  + 1.0000 F- + 1.0000 H2O + 1.0000 UO2++
-        log_k           -1.8426
-	-delta_H	-41.7099	kJ/mol	# Calculated enthalpy of reaction	UO2FOH
+       UO2FOH + H+ = F- + H2O + UO2+2
+        log_k -1.8426
+	-delta_H -41.7099 kJ/mol # Calculated enthalpy of reaction UO2FOH
 #	Enthalpy of formation:	-1598.48 kJ/mol
-        -analytic -4.9229e+001 -1.1984e-002 3.2086e+003 1.6244e+001 5.4503e+001
+        -analytic -4.9229e+1 -1.1984e-2 3.2086e+3 1.6244e+1 5.4503e+1
 #       -Range:  0-200
 
 UO2FOH:2H2O
-       UO2FOH:2H2O +1.0000 H+  =  + 1.0000 F- + 1.0000 UO2++ + 3.0000 H2O
-        log_k           -2.6606
-	-delta_H	-21.8536	kJ/mol	# Calculated enthalpy of reaction	UO2FOH:2H2O
+       UO2FOH:2H2O + H+ = F- + UO2+2 + 3 H2O
+        log_k -2.6606
+	-delta_H -21.8536 kJ/mol # Calculated enthalpy of reaction UO2FOH:2H2O
 #	Enthalpy of formation:	-2190.01 kJ/mol
-        -analytic -1.0011e+002 -1.2203e-002 4.5446e+003 3.4690e+001 7.7208e+001
+        -analytic -1.0011e+2 -1.2203e-2 4.5446e+3 3.469e+1 7.7208e+1
 #       -Range:  0-200
 
 UO2FOH:H2O
-       UO2FOH:H2O +1.0000 H+  =  + 1.0000 F- + 1.0000 UO2++ + 2.0000 H2O
-        log_k           -2.2838
-	-delta_H	-31.5243	kJ/mol	# Calculated enthalpy of reaction	UO2FOH:H2O
+       UO2FOH:H2O + H+ = F- + UO2+2 + 2 H2O
+        log_k -2.2838
+	-delta_H -31.5243 kJ/mol # Calculated enthalpy of reaction UO2FOH:H2O
 #	Enthalpy of formation:	-1894.5 kJ/mol
-        -analytic -7.4628e+001 -1.2086e-002 3.8625e+003 2.5456e+001 6.5615e+001
+        -analytic -7.4628e+1 -1.2086e-2 3.8625e+3 2.5456e+1 6.5615e+1
 #       -Range:  0-200
 
 UO2HPO4
-       UO2HPO4  =  + 1.0000 HPO4-- + 1.0000 UO2++
-        log_k           -12.6782
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	UO2HPO4
+       UO2HPO4 = HPO4-2 + UO2+2
+        log_k -12.6782
+	-delta_H 0 # Not possible to calculate enthalpy of reaction UO2HPO4
 #	Enthalpy of formation:	0 kcal/mol
 
 UO2HPO4:4H2O
-       UO2HPO4:4H2O  =  + 1.0000 HPO4-- + 1.0000 UO2++ + 4.0000 H2O
-        log_k           -13.0231
-	-delta_H	15.5327	kJ/mol	# Calculated enthalpy of reaction	UO2HPO4:4H2O
+       UO2HPO4:4H2O = HPO4-2 + UO2+2 + 4 H2O
+        log_k -13.0231
+	-delta_H 15.5327 kJ/mol # Calculated enthalpy of reaction UO2HPO4:4H2O
 #	Enthalpy of formation:	-3469.97 kJ/mol
-        -analytic -1.1784e+002 -1.9418e-002 2.7547e+003 4.0963e+001 4.6818e+001
+        -analytic -1.1784e+2 -1.9418e-2 2.7547e+3 4.0963e+1 4.6818e+1
 #       -Range:  0-200
 
 UO2SO3
-       UO2SO3  =  + 1.0000 SO3-- + 1.0000 UO2++
-        log_k           -15.9812
-	-delta_H	6.4504	kJ/mol	# Calculated enthalpy of reaction	UO2SO3
+       UO2SO3 = SO3-2 + UO2+2
+        log_k -15.9812
+	-delta_H 6.4504 kJ/mol # Calculated enthalpy of reaction UO2SO3
 #	Enthalpy of formation:	-1661 kJ/mol
-        -analytic 2.5751e+001 -1.3871e-002 -3.0305e+003 -1.1090e+001 -5.1470e+001
+        -analytic 2.5751e+1 -1.3871e-2 -3.0305e+3 -1.109e+1 -5.147e+1
 #       -Range:  0-200
 
 UO2SO4
-       UO2SO4  =  + 1.0000 SO4-- + 1.0000 UO2++
-        log_k           1.9681
-	-delta_H	-83.4616	kJ/mol	# Calculated enthalpy of reaction	UO2SO4
+       UO2SO4 = SO4-2 + UO2+2
+        log_k 1.9681
+	-delta_H -83.4616 kJ/mol # Calculated enthalpy of reaction UO2SO4
 #	Enthalpy of formation:	-1845.14 kJ/mol
-        -analytic -1.5677e+002 -6.5310e-002 6.7411e+003 6.2867e+001 1.0523e+002
+        -analytic -1.5677e+2 -6.531e-2 6.7411e+3 6.2867e+1 1.0523e+2
 #       -Range:  0-300
 
 UO2SO4:2.5H2O
-       UO2SO4:2.5H2O  =  + 1.0000 SO4-- + 1.0000 UO2++ + 2.5000 H2O
-        log_k           -1.4912
-	-delta_H	-36.1984	kJ/mol	# Calculated enthalpy of reaction	UO2SO4:2.5H2O
+       UO2SO4:2.5H2O = SO4-2 + UO2+2 + 2.5 H2O
+        log_k -1.4912
+	-delta_H -36.1984 kJ/mol # Calculated enthalpy of reaction UO2SO4:2.5H2O
 #	Enthalpy of formation:	-2607 kJ/mol
-        -analytic -4.8908e+001 -1.3445e-002 2.8658e+003 1.6894e+001 4.8683e+001
+        -analytic -4.8908e+1 -1.3445e-2 2.8658e+3 1.6894e+1 4.8683e+1
 #       -Range:  0-200
 
 UO2SO4:3.5H2O
-       UO2SO4:3.5H2O  =  + 1.0000 SO4-- + 1.0000 UO2++ + 3.5000 H2O
-        log_k           -1.4805
-	-delta_H	-27.4367	kJ/mol	# Calculated enthalpy of reaction	UO2SO4:3.5H2O
+       UO2SO4:3.5H2O = SO4-2 + UO2+2 + 3.5 H2O
+        log_k -1.4805
+	-delta_H -27.4367 kJ/mol # Calculated enthalpy of reaction UO2SO4:3.5H2O
 #	Enthalpy of formation:	-2901.6 kJ/mol
-        -analytic -7.4180e+001 -1.3565e-002 3.5963e+003 2.6136e+001 6.1096e+001
+        -analytic -7.418e+1 -1.3565e-2 3.5963e+3 2.6136e+1 6.1096e+1
 #       -Range:  0-200
 
 UO2SO4:3H2O
-       UO2SO4:3H2O  =  + 1.0000 SO4-- + 1.0000 UO2++ + 3.0000 H2O
-        log_k           -1.4028
-	-delta_H	-34.6176	kJ/mol	# Calculated enthalpy of reaction	UO2SO4:3H2O
+       UO2SO4:3H2O = SO4-2 + UO2+2 + 3 H2O
+        log_k -1.4028
+	-delta_H -34.6176 kJ/mol # Calculated enthalpy of reaction UO2SO4:3H2O
 #	Enthalpy of formation:	-2751.5 kJ/mol
-        -analytic -5.0134e+001 -1.0321e-002 3.0505e+003 1.6799e+001 5.1818e+001
+        -analytic -5.0134e+1 -1.0321e-2 3.0505e+3 1.6799e+1 5.1818e+1
 #       -Range:  0-200
 
 UO2SO4:H2O
-       UO2SO4:H2O  =  + 1.0000 H2O + 1.0000 SO4-- + 1.0000 UO2++
-        log_k           -6.0233
-	-delta_H	-39.1783	kJ/mol	# Calculated enthalpy of reaction	UO2SO4:H2O
+       UO2SO4:H2O = H2O + SO4-2 + UO2+2
+        log_k -6.0233
+	-delta_H -39.1783 kJ/mol # Calculated enthalpy of reaction UO2SO4:H2O
 #	Enthalpy of formation:	-519.9 kcal/mol
-        -analytic -1.8879e+002 -6.9827e-002 5.5636e+003 7.4717e+001 8.6870e+001
+        -analytic -1.8879e+2 -6.9827e-2 5.5636e+3 7.4717e+1 8.687e+1
 #       -Range:  0-300
 
 UO3(alpha)
-       UO3 +2.0000 H+  =  + 1.0000 H2O + 1.0000 UO2++
-        log_k           8.6391
-	-delta_H	-87.3383	kJ/mol	# Calculated enthalpy of reaction	UO3(alpha)
+       UO3 + 2 H+ = H2O + UO2+2
+        log_k 8.6391
+	-delta_H -87.3383 kJ/mol # Calculated enthalpy of reaction UO3(alpha)
 #	Enthalpy of formation:	-1217.5 kJ/mol
-        -analytic -1.4099e+001 -1.9063e-003 4.7742e+003 2.9478e+000 7.4501e+001
+        -analytic -1.4099e+1 -1.9063e-3 4.7742e+3 2.9478e+0 7.4501e+1
 #       -Range:  0-300
 
 UO3(beta)
-       UO3 +2.0000 H+  =  + 1.0000 H2O + 1.0000 UO2++
-        log_k           8.3095
-	-delta_H	-84.5383	kJ/mol	# Calculated enthalpy of reaction	UO3(beta)
+       UO3 + 2 H+ = H2O + UO2+2
+        log_k 8.3095
+	-delta_H -84.5383 kJ/mol # Calculated enthalpy of reaction UO3(beta)
 #	Enthalpy of formation:	-1220.3 kJ/mol
-        -analytic -1.2298e+001 -1.7800e-003 4.5621e+003 2.3593e+000 7.1191e+001
+        -analytic -1.2298e+1 -1.78e-3 4.5621e+3 2.3593e+0 7.1191e+1
 #       -Range:  0-300
 
 UO3(gamma)
-       UO3 +2.0000 H+  =  + 1.0000 H2O + 1.0000 UO2++
-        log_k           7.7073
-	-delta_H	-81.0383	kJ/mol	# Calculated enthalpy of reaction	UO3(gamma)
+       UO3 + 2 H+ = H2O + UO2+2
+        log_k 7.7073
+	-delta_H -81.0383 kJ/mol # Calculated enthalpy of reaction UO3(gamma)
 #	Enthalpy of formation:	-1223.8 kJ/mol
-        -analytic -1.1573e+001 -2.3560e-003 4.3124e+003 2.2305e+000 6.7294e+001
+        -analytic -1.1573e+1 -2.356e-3 4.3124e+3 2.2305e+0 6.7294e+1
 #       -Range:  0-300
 
 UO3:.9H2O(alpha)
-       UO3:.9H2O +2.0000 H+  =  + 1.0000 UO2++ + 1.9000 H2O
-        log_k           5.0167
-	-delta_H	-55.7928	kJ/mol	# Calculated enthalpy of reaction	UO3:.9H2O(alpha)
+       UO3:.9H2O + 2 H+ = UO2+2 + 1.9 H2O
+        log_k 5.0167
+	-delta_H -55.7928 kJ/mol # Calculated enthalpy of reaction UO3:.9H2O(alpha)
 #	Enthalpy of formation:	-1506.3 kJ/mol
-        -analytic -6.9286e+001 -3.0624e-003 5.5984e+003 2.2809e+001 9.5092e+001
+        -analytic -6.9286e+1 -3.0624e-3 5.5984e+3 2.2809e+1 9.5092e+1
 #       -Range:  0-200
 
 UO3:2H2O
-       UO3:2H2O +2.0000 H+  =  + 1.0000 UO2++ + 3.0000 H2O
-        log_k           4.8333
-	-delta_H	-50.415	kJ/mol	# Calculated enthalpy of reaction	UO3:2H2O
+       UO3:2H2O + 2 H+ = UO2+2 + 3 H2O
+        log_k 4.8333
+	-delta_H -50.415 kJ/mol # Calculated enthalpy of reaction UO3:2H2O
 #	Enthalpy of formation:	-1826.1 kJ/mol
-        -analytic -5.9530e+001 -9.8107e-003 4.4975e+003 2.1098e+001 7.0196e+001
+        -analytic -5.953e+1 -9.8107e-3 4.4975e+3 2.1098e+1 7.0196e+1
 #       -Range:  0-300
 
 UOBr2
-       UOBr2 +2.0000 H+  =  + 1.0000 H2O + 1.0000 U++++ + 2.0000 Br-
-        log_k           7.9722
-	-delta_H	-146.445	kJ/mol	# Calculated enthalpy of reaction	UOBr2
+       UOBr2 + 2 H+ = H2O + U+4 + 2 Br-
+        log_k 7.9722
+	-delta_H -146.445 kJ/mol # Calculated enthalpy of reaction UOBr2
 #	Enthalpy of formation:	-973.6 kJ/mol
-        -analytic -2.0747e+002 -7.0500e-002 1.1746e+004 7.9629e+001 1.8334e+002
+        -analytic -2.0747e+2 -7.05e-2 1.1746e+4 7.9629e+1 1.8334e+2
 #       -Range:  0-300
 
 UOBr3
-       UOBr3 +1.0000 H2O  =  + 1.0000 UO2+ + 2.0000 H+ + 3.0000 Br-
-        log_k           23.5651
-	-delta_H	-149.799	kJ/mol	# Calculated enthalpy of reaction	UOBr3
+       UOBr3 + H2O = UO2+ + 2 H+ + 3 Br-
+        log_k 23.5651
+	-delta_H -149.799 kJ/mol # Calculated enthalpy of reaction UOBr3
 #	Enthalpy of formation:	-954 kJ/mol
-        -analytic -2.0001e+002 -8.4632e-002 1.1381e+004 8.5102e+001 1.7765e+002
+        -analytic -2.0001e+2 -8.4632e-2 1.1381e+4 8.5102e+1 1.7765e+2
 #       -Range:  0-300
 
 UOCl
-       UOCl +2.0000 H+  =  + 1.0000 Cl- + 1.0000 H2O + 1.0000 U+++
-        log_k           10.3872
-	-delta_H	-108.118	kJ/mol	# Calculated enthalpy of reaction	UOCl
+       UOCl + 2 H+ = Cl- + H2O + U+3
+        log_k 10.3872
+	-delta_H -108.118 kJ/mol # Calculated enthalpy of reaction UOCl
 #	Enthalpy of formation:	-833.9 kJ/mol
-        -analytic -1.1989e+002 -4.0791e-002 8.0834e+003 4.6600e+001 1.2617e+002
+        -analytic -1.1989e+2 -4.0791e-2 8.0834e+3 4.66e+1 1.2617e+2
 #       -Range:  0-300
 
 UOCl2
-       UOCl2 +2.0000 H+  =  + 1.0000 H2O + 1.0000 U++++ + 2.0000 Cl-
-        log_k           5.4559
-	-delta_H	-141.898	kJ/mol	# Calculated enthalpy of reaction	UOCl2
+       UOCl2 + 2 H+ = H2O + U+4 + 2 Cl-
+        log_k 5.4559
+	-delta_H -141.898 kJ/mol # Calculated enthalpy of reaction UOCl2
 #	Enthalpy of formation:	-1069.3 kJ/mol
-        -analytic -2.2096e+002 -7.3329e-002 1.1858e+004 8.4250e+001 1.8509e+002
+        -analytic -2.2096e+2 -7.3329e-2 1.1858e+4 8.425e+1 1.8509e+2
 #       -Range:  0-300
 
 UOCl3
-       UOCl3 +1.0000 H2O  =  + 1.0000 UO2+ + 2.0000 H+ + 3.0000 Cl-
-        log_k           12.6370
-	-delta_H	-100.528	kJ/mol	# Calculated enthalpy of reaction	UOCl3
+       UOCl3 + H2O = UO2+ + 2 H+ + 3 Cl-
+        log_k 12.637
+	-delta_H -100.528 kJ/mol # Calculated enthalpy of reaction UOCl3
 #	Enthalpy of formation:	-1140 kJ/mol
-        -analytic -2.1934e+002 -8.8639e-002 9.3198e+003 9.1775e+001 1.4549e+002
+        -analytic -2.1934e+2 -8.8639e-2 9.3198e+3 9.1775e+1 1.4549e+2
 #       -Range:  0-300
 
 UOF2
-       UOF2 +2.0000 H+  =  + 1.0000 H2O + 1.0000 U++++ + 2.0000 F-
-        log_k           -18.1473
-	-delta_H	-43.1335	kJ/mol	# Calculated enthalpy of reaction	UOF2
+       UOF2 + 2 H+ = H2O + U+4 + 2 F-
+        log_k -18.1473
+	-delta_H -43.1335 kJ/mol # Calculated enthalpy of reaction UOF2
 #	Enthalpy of formation:	-1504.6 kJ/mol
-        -analytic -6.9471e+001 -2.6188e-002 2.5576e+003 2.0428e+001 4.3454e+001
+        -analytic -6.9471e+1 -2.6188e-2 2.5576e+3 2.0428e+1 4.3454e+1
 #       -Range:  0-200
 
 UOF2:H2O
-       UOF2:H2O +2.0000 H+  =  + 1.0000 U++++ + 2.0000 F- + 2.0000 H2O
-        log_k           -18.7019
-	-delta_H	-31.5719	kJ/mol	# Calculated enthalpy of reaction	UOF2:H2O
+       UOF2:H2O + 2 H+ = U+4 + 2 F- + 2 H2O
+        log_k -18.7019
+	-delta_H -31.5719 kJ/mol # Calculated enthalpy of reaction UOF2:H2O
 #	Enthalpy of formation:	-1802 kJ/mol
-        -analytic -9.5010e+001 -2.6355e-002 3.1474e+003 2.9746e+001 5.3480e+001
+        -analytic -9.501e+1 -2.6355e-2 3.1474e+3 2.9746e+1 5.348e+1
 #       -Range:  0-200
 
 UOF4
-       UOF4 +1.0000 H2O  =  + 1.0000 UO2++ + 2.0000 H+ + 4.0000 F-
-        log_k           4.5737
-	-delta_H	-149.952	kJ/mol	# Calculated enthalpy of reaction	UOF4
+       UOF4 + H2O = UO2+2 + 2 H+ + 4 F-
+        log_k 4.5737
+	-delta_H -149.952 kJ/mol # Calculated enthalpy of reaction UOF4
 #	Enthalpy of formation:	-1924.6 kJ/mol
-        -analytic -5.9731e+000 -3.8581e-002 4.6903e+003 2.5464e+000 7.9649e+001
+        -analytic -5.9731e+0 -3.8581e-2 4.6903e+3 2.5464e+0 7.9649e+1
 #       -Range:  0-200
 
 UOFOH
-       UOFOH +3.0000 H+  =  + 1.0000 F- + 1.0000 U++++ + 2.0000 H2O
-        log_k           -8.9274
-	-delta_H	-71.5243	kJ/mol	# Calculated enthalpy of reaction	UOFOH
+       UOFOH + 3 H+ = F- + U+4 + 2 H2O
+        log_k -8.9274
+	-delta_H -71.5243 kJ/mol # Calculated enthalpy of reaction UOFOH
 #	Enthalpy of formation:	-1426.7 kJ/mol
-        -analytic -9.2412e+001 -1.7293e-002 5.8150e+003 2.7940e+001 9.8779e+001
+        -analytic -9.2412e+1 -1.7293e-2 5.815e+3 2.794e+1 9.8779e+1
 #       -Range:  0-200
 
 UOFOH:.5H2O
-       UOFOH:.5H2O +1.0000 H+ +0.5000 O2  =  + 1.0000 F- + 1.0000 UO2++ + 1.5000 H2O
-        log_k           24.5669
-	-delta_H	-200.938	kJ/mol	# Calculated enthalpy of reaction	UOFOH:.5H2O
+       UOFOH:.5H2O + H+ + 0.5 O2 = F- + UO2+2 + 1.5 H2O
+        log_k 24.5669
+	-delta_H -200.938 kJ/mol # Calculated enthalpy of reaction UOFOH:.5H2O
 #	Enthalpy of formation:	-1576.1 kJ/mol
-        -analytic -1.1024e+001 -7.7180e-003 1.0019e+004 1.7305e+000 1.7014e+002
+        -analytic -1.1024e+1 -7.718e-3 1.0019e+4 1.7305e+0 1.7014e+2
 #       -Range:  0-200
 
 UP
-       UP +2.0000 O2 +1.0000 H+  =  + 1.0000 HPO4-- + 1.0000 U+++
-        log_k           233.4928
-	-delta_H	-1487.11	kJ/mol	# Calculated enthalpy of reaction	UP
+       UP + 2 O2 + H+ = HPO4-2 + U+3
+        log_k 233.4928
+	-delta_H -1487.11 kJ/mol # Calculated enthalpy of reaction UP
 #	Enthalpy of formation:	-269.8 kJ/mol
-        -analytic -2.1649e+002 -9.0873e-002 8.3804e+004 8.1649e+001 -5.4044e+005
+        -analytic -2.1649e+2 -9.0873e-2 8.3804e+4 8.1649e+1 -5.4044e+5
 #       -Range:  0-300
 
 UP2
-       UP2 +3.2500 O2 +1.5000 H2O  =  + 1.0000 H+ + 1.0000 U+++ + 2.0000 HPO4--
-        log_k           360.5796
-	-delta_H	-2301.07	kJ/mol	# Calculated enthalpy of reaction	UP2
+       UP2 + 3.25 O2 + 1.5 H2O = H+ + U+3 + 2 HPO4-2
+        log_k 360.5796
+	-delta_H -2301.07 kJ/mol # Calculated enthalpy of reaction UP2
 #	Enthalpy of formation:	-304 kJ/mol
-        -analytic -2.4721e+002 -1.5005e-001 1.2243e+005 9.9521e+001 -3.9706e+005
+        -analytic -2.4721e+2 -1.5005e-1 1.2243e+5 9.9521e+1 -3.9706e+5
 #       -Range:  0-300
 
 UP2O7
-       UP2O7 +1.0000 H2O  =  + 1.0000 U++++ + 2.0000 HPO4--
-        log_k           -32.9922
-	-delta_H	-37.5256	kJ/mol	# Calculated enthalpy of reaction	UP2O7
+       UP2O7 + H2O = U+4 + 2 HPO4-2
+        log_k -32.9922
+	-delta_H -37.5256 kJ/mol # Calculated enthalpy of reaction UP2O7
 #	Enthalpy of formation:	-2852 kJ/mol
-        -analytic -3.5910e+002 -1.3819e-001 7.6509e+003 1.3804e+002 1.1949e+002
+        -analytic -3.591e+2 -1.3819e-1 7.6509e+3 1.3804e+2 1.1949e+2
 #       -Range:  0-300
 
 UP2O7:20H2O
-       UP2O7:20H2O  =  + 1.0000 U++++ + 2.0000 HPO4-- + 19.0000 H2O
-        log_k           -28.6300
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	UP2O7:20H2O
+       UP2O7:20H2O = U+4 + 2 HPO4-2 + 19 H2O
+        log_k -28.63
+	-delta_H 0 # Not possible to calculate enthalpy of reaction UP2O7:20H2O
 #	Enthalpy of formation:	0 kcal/mol
 
 UPO5
-       UPO5 +1.0000 H2O  =  + 1.0000 H+ + 1.0000 HPO4-- + 1.0000 UO2+
-        log_k           -19.5754
-	-delta_H	32.6294	kJ/mol	# Calculated enthalpy of reaction	UPO5
+       UPO5 + H2O = H+ + HPO4-2 + UO2+
+        log_k -19.5754
+	-delta_H 32.6294 kJ/mol # Calculated enthalpy of reaction UPO5
 #	Enthalpy of formation:	-2064 kJ/mol
-        -analytic -1.5316e+002 -6.0911e-002 7.3255e+002 6.0317e+001 1.1476e+001
+        -analytic -1.5316e+2 -6.0911e-2 7.3255e+2 6.0317e+1 1.1476e+1
 #       -Range:  0-300
 
 US
-       US +2.0000 H+ +0.2500 O2  =  + 0.5000 H2O + 1.0000 HS- + 1.0000 U+++
-        log_k           46.6547
-	-delta_H	-322.894	kJ/mol	# Calculated enthalpy of reaction	US
+       US + 2 H+ + 0.25 O2 = 0.5 H2O + HS- + U+3
+        log_k 46.6547
+	-delta_H -322.894 kJ/mol # Calculated enthalpy of reaction US
 #	Enthalpy of formation:	-322.2 kJ/mol
-        -analytic -1.0845e+002 -4.0538e-002 1.8749e+004 4.2147e+001 2.9259e+002
+        -analytic -1.0845e+2 -4.0538e-2 1.8749e+4 4.2147e+1 2.9259e+2
 #       -Range:  0-300
 
 US1.9
-       US1.9 +1.9000 H+  =  + 0.2000 U+++ + 0.8000 U++++ + 1.9000 HS-
-        log_k           -2.2816
-	-delta_H	-91.486	kJ/mol	# Calculated enthalpy of reaction	US1.9
+       US1.9 + 1.9 H+ = 0.2 U+3 + 0.8 U+4 + 1.9 HS-
+        log_k -2.2816
+	-delta_H -91.486 kJ/mol # Calculated enthalpy of reaction US1.9
 #	Enthalpy of formation:	-509.9 kJ/mol
-        -analytic -2.0534e+002 -6.8390e-002 8.8888e+003 7.8243e+001 1.3876e+002
+        -analytic -2.0534e+2 -6.839e-2 8.8888e+3 7.8243e+1 1.3876e+2
 #       -Range:  0-300
 
 US2
-       US2 +2.0000 H+  =  + 1.0000 U++++ + 2.0000 HS-
-        log_k           -2.3324
-	-delta_H	-103.017	kJ/mol	# Calculated enthalpy of reaction	US2
+       US2 + 2 H+ = U+4 + 2 HS-
+        log_k -2.3324
+	-delta_H -103.017 kJ/mol # Calculated enthalpy of reaction US2
 #	Enthalpy of formation:	-520.4 kJ/mol
-        -analytic -2.1819e+002 -7.1522e-002 9.7782e+003 8.2586e+001 1.5264e+002
+        -analytic -2.1819e+2 -7.1522e-2 9.7782e+3 8.2586e+1 1.5264e+2
 #       -Range:  0-300
 
 US3
-       US3 +2.0000 H2O  =  + 1.0000 H+ + 1.0000 UO2++ + 3.0000 HS-
-        log_k           -16.6370
-	-delta_H	43.9515	kJ/mol	# Calculated enthalpy of reaction	US3
+       US3 + 2 H2O = H+ + UO2+2 + 3 HS-
+        log_k -16.637
+	-delta_H 43.9515 kJ/mol # Calculated enthalpy of reaction US3
 #	Enthalpy of formation:	-539.6 kJ/mol
-        -analytic -2.3635e+002 -9.5877e-002 1.9170e+003 9.7726e+001 2.9982e+001
+        -analytic -2.3635e+2 -9.5877e-2 1.917e+3 9.7726e+1 2.9982e+1
 #       -Range:  0-300
 
 USb
-       USb +3.0000 H+ +1.5000 O2  =  + 1.0000 Sb(OH)3 + 1.0000 U+++
-        log_k           176.0723
-	-delta_H	-1106.19	kJ/mol	# Calculated enthalpy of reaction	USb
+       USb + 3 H+ + 1.5 O2 = Sb(OH)3 + U+3
+        log_k 176.0723
+	-delta_H -1106.19 kJ/mol # Calculated enthalpy of reaction USb
 #	Enthalpy of formation:	-138.5 kJ/mol
 
 USb2
-       USb2 +3.0000 H+ +2.2500 O2 +1.5000 H2O  =  + 1.0000 U+++ + 2.0000 Sb(OH)3
-        log_k           223.1358
-	-delta_H	-1407.02	kJ/mol	# Calculated enthalpy of reaction	USb2
+       USb2 + 3 H+ + 2.25 O2 + 1.5 H2O = U+3 + 2 Sb(OH)3
+        log_k 223.1358
+	-delta_H -1407.02 kJ/mol # Calculated enthalpy of reaction USb2
 #	Enthalpy of formation:	-173.6 kJ/mol
 
 Uranium-selenide
-       1.0USe +1.7500 O2 +1.0000 H+  =  + 0.5000 H2O + 1.0000 SeO3-- + 1.0000 U+++
-        log_k           125.6086
-	-delta_H	-844.278	kJ/mol	# Calculated enthalpy of reaction	Uranium-selenide
+       1 USe + 1.75 O2 + H+ = 0.5 H2O + SeO3-2 + U+3
+        log_k 125.6086
+	-delta_H -844.278 kJ/mol # Calculated enthalpy of reaction Uranium-selenide
 #	Enthalpy of formation:	-275.7 kJ/mol
-        -analytic -1.0853e+002 -7.6251e-002 4.3230e+004 4.5189e+001 6.7460e+002
+        -analytic -1.0853e+2 -7.6251e-2 4.323e+4 4.5189e+1 6.746e+2
 #       -Range:  0-300
 
 USe2(alpha)
-       USe2 +2.7500 O2 +0.5000 H2O  =  + 1.0000 H+ + 1.0000 U+++ + 2.0000 SeO3--
-        log_k           125.4445
-	-delta_H	-904.199	kJ/mol	# Calculated enthalpy of reaction	USe2(alpha)
+       USe2 + 2.75 O2 + 0.5 H2O = H+ + U+3 + 2 SeO3-2
+        log_k 125.4445
+	-delta_H -904.199 kJ/mol # Calculated enthalpy of reaction USe2(alpha)
 #	Enthalpy of formation:	-427 kJ/mol
-        -analytic -2.0454e+002 -1.4191e-001 4.6114e+004 8.7906e+001 7.1963e+002
+        -analytic -2.0454e+2 -1.4191e-1 4.6114e+4 8.7906e+1 7.1963e+2
 #       -Range:  0-300
 
 USe2(beta)
-       USe2 +2.7500 O2 +0.5000 H2O  =  + 1.0000 H+ + 1.0000 U+++ + 2.0000 SeO3--
-        log_k           125.2868
-	-delta_H	-904.199	kJ/mol	# Calculated enthalpy of reaction	USe2(beta)
+       USe2 + 2.75 O2 + 0.5 H2O = H+ + U+3 + 2 SeO3-2
+        log_k 125.2868
+	-delta_H -904.199 kJ/mol # Calculated enthalpy of reaction USe2(beta)
 #	Enthalpy of formation:	-427 kJ/mol
-        -analytic -2.0334e+002 -1.4147e-001 4.6082e+004 8.7349e+001 7.1913e+002
+        -analytic -2.0334e+2 -1.4147e-1 4.6082e+4 8.7349e+1 7.1913e+2
 #       -Range:  0-300
 
 USe3
-       USe3 +3.7500 O2 +1.5000 H2O  =  + 1.0000 U+++ + 3.0000 H+ + 3.0000 SeO3--
-        log_k           147.2214
-	-delta_H	-1090.42	kJ/mol	# Calculated enthalpy of reaction	USe3
+       USe3 + 3.75 O2 + 1.5 H2O = U+3 + 3 H+ + 3 SeO3-2
+        log_k 147.2214
+	-delta_H -1090.42 kJ/mol # Calculated enthalpy of reaction USe3
 #	Enthalpy of formation:	-452 kJ/mol
-        -analytic 4.9201e+002 -1.3720e-002 3.2168e+004 -1.8131e+002 5.4609e+002
+        -analytic 4.9201e+2 -1.372e-2 3.2168e+4 -1.8131e+2 5.4609e+2
 #       -Range:  0-200
 
 Umangite
-        Cu3Se2  =  + 1.0000 Cu++ + 2.0000 Cu+ + 2.0000 Se--
-        log_k           -93.8412
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Umangite
+        Cu3Se2 = Cu+2 + 2 Cu+ + 2 Se-2
+        log_k -93.8412
+	-delta_H 0 # Not possible to calculate enthalpy of reaction Umangite
 #	Enthalpy of formation:	-25 kcal/mol
-        -analytic -7.2308e+001 -2.2566e-003 -2.0738e+004 1.9677e+001 -3.5214e+002
+        -analytic -7.2308e+1 -2.2566e-3 -2.0738e+4 1.9677e+1 -3.5214e+2
 #       -Range:  0-200
 
 Uraninite
-        UO2 +4.0000 H+  =  + 1.0000 U++++ + 2.0000 H2O
-        log_k           -4.8372
-	-delta_H	-77.8767	kJ/mol	# Calculated enthalpy of reaction	Uraninite
+        UO2 + 4 H+ = U+4 + 2 H2O
+        log_k -4.8372
+	-delta_H -77.8767 kJ/mol # Calculated enthalpy of reaction Uraninite
 #	Enthalpy of formation:	-1085 kJ/mol
-        -analytic -7.5776e+001 -1.0558e-002 5.9677e+003 2.1853e+001 9.3142e+001
+        -analytic -7.5776e+1 -1.0558e-2 5.9677e+3 2.1853e+1 9.3142e+1
 #       -Range:  0-300
 
 Uranocircite
-        Ba(UO2)2(PO4)2 +2.0000 H+  =  + 1.0000 Ba++ + 2.0000 HPO4-- + 2.0000 UO2++
-        log_k           -19.8057
-	-delta_H	-72.3317	kJ/mol	# Calculated enthalpy of reaction	Uranocircite
+        Ba(UO2)2(PO4)2 + 2 H+ = Ba+2 + 2 HPO4-2 + 2 UO2+2
+        log_k -19.8057
+	-delta_H -72.3317 kJ/mol # Calculated enthalpy of reaction Uranocircite
 #	Enthalpy of formation:	-1215.94 kcal/mol
-        -analytic -3.6843e+001 -4.3076e-002 1.2427e+003 1.0384e+001 2.1115e+001
+        -analytic -3.6843e+1 -4.3076e-2 1.2427e+3 1.0384e+1 2.1115e+1
 #       -Range:  0-200
 
 Uranophane
-        Ca(UO2)2(SiO3)2(OH)2 +6.0000 H+  =  + 1.0000 Ca++ + 2.0000 SiO2 + 2.0000 UO2++ + 4.0000 H2O
-        log_k           17.2850
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Uranophane
+        Ca(UO2)2(SiO3)2(OH)2 + 6 H+ = Ca+2 + 2 SiO2 + 2 UO2+2 + 4 H2O
+        log_k 17.285
+	-delta_H 0 # Not possible to calculate enthalpy of reaction Uranophane
 #	Enthalpy of formation:	0 kcal/mol
 
 V
-       V +3.0000 H+ +0.7500 O2  =  + 1.0000 V+++ + 1.5000 H2O
-        log_k           106.9435
-	-delta_H	-680.697	kJ/mol	# Calculated enthalpy of reaction	V
+       V + 3 H+ + 0.75 O2 = V+3 + 1.5 H2O
+        log_k 106.9435
+	-delta_H -680.697 kJ/mol # Calculated enthalpy of reaction V
 #	Enthalpy of formation:	0 kJ/mol
-        -analytic -1.0508e+002 -2.1334e-002 4.0364e+004 3.5012e+001 -3.2290e+005
+        -analytic -1.0508e+2 -2.1334e-2 4.0364e+4 3.5012e+1 -3.229e+5
 #       -Range:  0-300
 
 V2O4
-       V2O4 +4.0000 H+  =  + 2.0000 H2O + 2.0000 VO++
-        log_k           8.5719
-	-delta_H	-117.564	kJ/mol	# Calculated enthalpy of reaction	V2O4
+       V2O4 + 4 H+ = 2 H2O + 2 VO+2
+        log_k 8.5719
+	-delta_H -117.564 kJ/mol # Calculated enthalpy of reaction V2O4
 #	Enthalpy of formation:	-1427.31 kJ/mol
-        -analytic -1.4429e+002 -3.7423e-002 9.7046e+003 5.3125e+001 1.5147e+002
+        -analytic -1.4429e+2 -3.7423e-2 9.7046e+3 5.3125e+1 1.5147e+2
 #       -Range:  0-300
 
 V3O5
-       V3O5 +8.0000 H+  =  + 1.0000 VO++ + 2.0000 V+++ + 4.0000 H2O
-        log_k           13.4312
-	-delta_H	-218.857	kJ/mol	# Calculated enthalpy of reaction	V3O5
+       V3O5 + 8 H+ = VO+2 + 2 V+3 + 4 H2O
+        log_k 13.4312
+	-delta_H -218.857 kJ/mol # Calculated enthalpy of reaction V3O5
 #	Enthalpy of formation:	-1933.17 kJ/mol
-        -analytic -1.7652e+002 -2.1959e-002 1.6814e+004 5.6618e+001 2.8559e+002
+        -analytic -1.7652e+2 -2.1959e-2 1.6814e+4 5.6618e+1 2.8559e+2
 #       -Range:  0-200
 
 V4O7
-       V4O7 +10.0000 H+  =  + 2.0000 V+++ + 2.0000 VO++ + 5.0000 H2O
-        log_k           18.7946
-	-delta_H	-284.907	kJ/mol	# Calculated enthalpy of reaction	V4O7
+       V4O7 + 10 H+ = 2 V+3 + 2 VO+2 + 5 H2O
+        log_k 18.7946
+	-delta_H -284.907 kJ/mol # Calculated enthalpy of reaction V4O7
 #	Enthalpy of formation:	-2639.56 kJ/mol
-        -analytic -2.2602e+002 -3.0261e-002 2.1667e+004 7.3214e+001 3.6800e+002
+        -analytic -2.2602e+2 -3.0261e-2 2.1667e+4 7.3214e+1 3.68e+2
 #       -Range:  0-200
 
 Vaesite
-        NiS2 +1.0000 H2O  =  + 0.2500 H+ + 0.2500 SO4-- + 1.0000 Ni++ + 1.7500 HS-
-        log_k           -26.7622
-	-delta_H	110.443	kJ/mol	# Calculated enthalpy of reaction	Vaesite
+        NiS2 + H2O = 0.25 H+ + 0.25 SO4-2 + Ni+2 + 1.75 HS-
+        log_k -26.7622
+	-delta_H 110.443 kJ/mol # Calculated enthalpy of reaction Vaesite
 #	Enthalpy of formation:	-32.067 kcal/mol
-        -analytic 1.6172e+001 -2.2673e-002 -8.2514e+003 -3.4392e+000 -1.4013e+002
+        -analytic 1.6172e+1 -2.2673e-2 -8.2514e+3 -3.4392e+0 -1.4013e+2
 #       -Range:  0-200
 
 Vivianite
-        Fe3(PO4)2:8H2O +2.0000 H+  =  + 2.0000 HPO4-- + 3.0000 Fe++ + 8.0000 H2O
-        log_k           -4.7237
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Vivianite
+        Fe3(PO4)2:8H2O + 2 H+ = 2 HPO4-2 + 3 Fe+2 + 8 H2O
+        log_k -4.7237
+	-delta_H 0 # Not possible to calculate enthalpy of reaction Vivianite
 #	Enthalpy of formation:	0 kcal/mol
 
 W
-       W +1.5000 O2 +1.0000 H2O  =  + 1.0000 WO4-- + 2.0000 H+
-        log_k           123.4334
-	-delta_H	-771.668	kJ/mol	# Calculated enthalpy of reaction	W
+       W + 1.5 O2 + H2O = WO4-2 + 2 H+
+        log_k 123.4334
+	-delta_H -771.668 kJ/mol # Calculated enthalpy of reaction W
 #	Enthalpy of formation:	0 kJ/mol
-        -analytic -1.0433e+002 -6.9470e-002 4.0134e+004 4.5993e+001 6.2629e+002
+        -analytic -1.0433e+2 -6.947e-2 4.0134e+4 4.5993e+1 6.2629e+2
 #       -Range:  0-300
 
 Wairakite
-        CaAl2Si4O10(OH)4 +8.0000 H+  =  + 1.0000 Ca++ + 2.0000 Al+++ + 4.0000 SiO2 + 6.0000 H2O
-        log_k           18.0762
-	-delta_H	-237.781	kJ/mol	# Calculated enthalpy of reaction	Wairakite
+        CaAl2Si4O10(OH)4 + 8 H+ = Ca+2 + 2 Al+3 + 4 SiO2 + 6 H2O
+        log_k 18.0762
+	-delta_H -237.781 kJ/mol # Calculated enthalpy of reaction Wairakite
 #	Enthalpy of formation:	-1579.33 kcal/mol
-        -analytic -1.7914e+001 3.2944e-003 2.2782e+004 -9.0981e+000 -1.6934e+006
+        -analytic -1.7914e+1 3.2944e-3 2.2782e+4 -9.0981e+0 -1.6934e+6
 #       -Range:  0-300
 
 Weeksite
-        K2(UO2)2(Si2O5)3:4H2O +6.0000 H+  =  + 2.0000 K+ + 2.0000 UO2++ + 6.0000 SiO2 + 7.0000 H2O
-        log_k           15.3750
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Weeksite
+        K2(UO2)2(Si2O5)3:4H2O + 6 H+ = 2 K+ + 2 UO2+2 + 6 SiO2 + 7 H2O
+        log_k 15.375
+	-delta_H 0 # Not possible to calculate enthalpy of reaction Weeksite
 #	Enthalpy of formation:	0 kcal/mol
 
 Whitlockite
-        Ca3(PO4)2 +2.0000 H+  =  + 2.0000 HPO4-- + 3.0000 Ca++
-        log_k           -4.2249
-	-delta_H	-116.645	kJ/mol	# Calculated enthalpy of reaction	Whitlockite
+        Ca3(PO4)2 + 2 H+ = 2 HPO4-2 + 3 Ca+2
+        log_k -4.2249
+	-delta_H -116.645 kJ/mol # Calculated enthalpy of reaction Whitlockite
 #	Enthalpy of formation:	-4096.77 kJ/mol
-        -analytic -5.3543e+002 -1.8842e-001 1.7176e+004 2.1406e+002 2.6817e+002
+        -analytic -5.3543e+2 -1.8842e-1 1.7176e+4 2.1406e+2 2.6817e+2
 #       -Range:  0-300
 
 Wilkmanite
-        Ni3Se4 +1.0000 H2O  =  + 0.5000 O2 + 2.0000 H+ + 3.0000 Ni++ + 4.0000 Se--
-        log_k           -152.8793
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Wilkmanite
+        Ni3Se4 + H2O = 0.5 O2 + 2 H+ + 3 Ni+2 + 4 Se-2
+        log_k -152.8793
+	-delta_H 0 # Not possible to calculate enthalpy of reaction Wilkmanite
 #	Enthalpy of formation:	-60.285 kcal/mol
-        -analytic -1.9769e+002 -4.9968e-002 -2.8208e+004 6.2863e+001 -1.1322e+005
+        -analytic -1.9769e+2 -4.9968e-2 -2.8208e+4 6.2863e+1 -1.1322e+5
 #       -Range:  0-300
 
 Witherite
-        BaCO3 +1.0000 H+  =  + 1.0000 Ba++ + 1.0000 HCO3-
-        log_k           -2.9965
-	-delta_H	17.1628	kJ/mol	# Calculated enthalpy of reaction	Witherite
+        BaCO3 + H+ = Ba+2 + HCO3-
+        log_k -2.9965
+	-delta_H 17.1628 kJ/mol # Calculated enthalpy of reaction Witherite
 #	Enthalpy of formation:	-297.5 kcal/mol
-        -analytic -1.2585e+002 -4.4315e-002 2.0227e+003 5.2239e+001 3.1600e+001
+        -analytic -1.2585e+2 -4.4315e-2 2.0227e+3 5.2239e+1 3.16e+1
 #       -Range:  0-300
 
 Wollastonite
-        CaSiO3 +2.0000 H+  =  + 1.0000 Ca++ + 1.0000 H2O + 1.0000 SiO2
-        log_k           13.7605
-	-delta_H	-76.5756	kJ/mol	# Calculated enthalpy of reaction	Wollastonite
+        CaSiO3 + 2 H+ = Ca+2 + H2O + SiO2
+        log_k 13.7605
+	-delta_H -76.5756 kJ/mol # Calculated enthalpy of reaction Wollastonite
 #	Enthalpy of formation:	-389.59 kcal/mol
-        -analytic 3.0931e+001 6.7466e-003 5.1749e+003 -1.3209e+001 -3.4579e+005
+        -analytic 3.0931e+1 6.7466e-3 5.1749e+3 -1.3209e+1 -3.4579e+5
 #       -Range:  0-300
 
 Wurtzite
-        ZnS +1.0000 H+  =  + 1.0000 HS- + 1.0000 Zn++
-        log_k           -9.1406
-	-delta_H	22.3426	kJ/mol	# Calculated enthalpy of reaction	Wurtzite
+        ZnS + H+ = HS- + Zn+2
+        log_k -9.1406
+	-delta_H 22.3426 kJ/mol # Calculated enthalpy of reaction Wurtzite
 #	Enthalpy of formation:	-45.85 kcal/mol
-        -analytic -1.5446e+002 -4.8874e-002 2.4551e+003 6.1278e+001 3.8355e+001
+        -analytic -1.5446e+2 -4.8874e-2 2.4551e+3 6.1278e+1 3.8355e+1
 #       -Range:  0-300
 
 Wustite
-        Fe.947O +2.0000 H+  =  + 0.1060 Fe+++ + 0.8410 Fe++ + 1.0000 H2O
-        log_k           12.4113
-	-delta_H	-102.417	kJ/mol	# Calculated enthalpy of reaction	Wustite
+        Fe.947O + 2 H+ = 0.106 Fe+3 + 0.841 Fe+2 + H2O
+        log_k 12.4113
+	-delta_H -102.417 kJ/mol # Calculated enthalpy of reaction Wustite
 #	Enthalpy of formation:	-266.265 kJ/mol
-        -analytic -7.6919e+001 -1.8433e-002 7.3823e+003 2.8312e+001 1.1522e+002
+        -analytic -7.6919e+1 -1.8433e-2 7.3823e+3 2.8312e+1 1.1522e+2
 #       -Range:  0-300
 
 Xonotlite
-        Ca6Si6O17(OH)2 +12.0000 H+  =  + 6.0000 Ca++ + 6.0000 SiO2 + 7.0000 H2O
-        log_k           91.8267
-	-delta_H	-495.457	kJ/mol	# Calculated enthalpy of reaction	Xonotlite
+        Ca6Si6O17(OH)2 + 12 H+ = 6 Ca+2 + 6 SiO2 + 7 H2O
+        log_k 91.8267
+	-delta_H -495.457 kJ/mol # Calculated enthalpy of reaction Xonotlite
 #	Enthalpy of formation:	-2397.25 kcal/mol
-        -analytic 1.6080e+003 3.7309e-001 -2.2548e+004 -6.2716e+002 -3.8346e+002
+        -analytic 1.608e+3 3.7309e-1 -2.2548e+4 -6.2716e+2 -3.8346e+2
 #       -Range:  0-200
 
 Y
-       Y +3.0000 H+ +0.7500 O2  =  + 1.0000 Y+++ + 1.5000 H2O
-        log_k           184.5689
-	-delta_H	-1134.7	kJ/mol	# Calculated enthalpy of reaction	Y
+       Y + 3 H+ + 0.75 O2 = Y+3 + 1.5 H2O
+        log_k 184.5689
+	-delta_H -1134.7 kJ/mol # Calculated enthalpy of reaction Y
 #	Enthalpy of formation:	0 kJ/mol
-        -analytic -6.2641e+001 -2.8062e-002 5.9667e+004 2.2394e+001 9.3107e+002
+        -analytic -6.2641e+1 -2.8062e-2 5.9667e+4 2.2394e+1 9.3107e+2
 #       -Range:  0-300
 
 Yb
-       Yb +2.0000 H+ +0.5000 O2  =  + 1.0000 H2O + 1.0000 Yb++
-        log_k           137.1930
-	-delta_H	-810.303	kJ/mol	# Calculated enthalpy of reaction	Yb
+       Yb + 2 H+ + 0.5 O2 = H2O + Yb+2
+        log_k 137.193
+	-delta_H -810.303 kJ/mol # Calculated enthalpy of reaction Yb
 #	Enthalpy of formation:	0 kJ/mol
-        -analytic -7.4712e+001 -2.0993e-002 4.4129e+004 2.8341e+001 6.8862e+002
+        -analytic -7.4712e+1 -2.0993e-2 4.4129e+4 2.8341e+1 6.8862e+2
 #       -Range:  0-300
 
 Yb(OH)3
-       Yb(OH)3 +3.0000 H+  =  + 1.0000 Yb+++ + 3.0000 H2O
-        log_k           14.6852
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Yb(OH)3
+       Yb(OH)3 + 3 H+ = Yb+3 + 3 H2O
+        log_k 14.6852
+	-delta_H 0 # Not possible to calculate enthalpy of reaction Yb(OH)3
 #	Enthalpy of formation:	0 kcal/mol
 
 Yb(OH)3(am)
-       Yb(OH)3 +3.0000 H+  =  + 1.0000 Yb+++ + 3.0000 H2O
-        log_k           18.9852
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Yb(OH)3(am)
+       Yb(OH)3 + 3 H+ = Yb+3 + 3 H2O
+        log_k 18.9852
+	-delta_H 0 # Not possible to calculate enthalpy of reaction Yb(OH)3(am)
 #	Enthalpy of formation:	0 kcal/mol
 
 Yb2(CO3)3
-       Yb2(CO3)3 +3.0000 H+  =  + 2.0000 Yb+++ + 3.0000 HCO3-
-        log_k           -2.3136
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Yb2(CO3)3
+       Yb2(CO3)3 + 3 H+ = 2 Yb+3 + 3 HCO3-
+        log_k -2.3136
+	-delta_H 0 # Not possible to calculate enthalpy of reaction Yb2(CO3)3
 #	Enthalpy of formation:	0 kcal/mol
 
 Yb2O3
-       Yb2O3 +6.0000 H+  =  + 2.0000 Yb+++ + 3.0000 H2O
-        log_k           47.8000
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Yb2O3
+       Yb2O3 + 6 H+ = 2 Yb+3 + 3 H2O
+        log_k 47.8
+	-delta_H 0 # Not possible to calculate enthalpy of reaction Yb2O3
 #	Enthalpy of formation:	0 kcal/mol
 
 YbF3:.5H2O
-       YbF3:.5H2O  =  + 0.5000 H2O + 1.0000 Yb+++ + 3.0000 F-
-        log_k           -16.0000
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	YbF3:.5H2O
+       YbF3:.5H2O = 0.5 H2O + Yb+3 + 3 F-
+        log_k -16
+	-delta_H 0 # Not possible to calculate enthalpy of reaction YbF3:.5H2O
 #	Enthalpy of formation:	0 kcal/mol
 
 YbPO4:10H2O
-       YbPO4:10H2O +1.0000 H+  =  + 1.0000 HPO4-- + 1.0000 Yb+++ + 10.0000 H2O
-        log_k           -11.7782
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	YbPO4:10H2O
+       YbPO4:10H2O + H+ = HPO4-2 + Yb+3 + 10 H2O
+        log_k -11.7782
+	-delta_H 0 # Not possible to calculate enthalpy of reaction YbPO4:10H2O
 #	Enthalpy of formation:	0 kcal/mol
 
 Zincite
-        ZnO +2.0000 H+  =  + 1.0000 H2O + 1.0000 Zn++
-        log_k           11.2087
-	-delta_H	-88.7638	kJ/mol	# Calculated enthalpy of reaction	Zincite
+        ZnO + 2 H+ = H2O + Zn+2
+        log_k 11.2087
+	-delta_H -88.7638 kJ/mol # Calculated enthalpy of reaction Zincite
 #	Enthalpy of formation:	-350.46 kJ/mol
-        -analytic -8.6681e+001 -1.9324e-002 7.1034e+003 3.2256e+001 1.1087e+002
+        -analytic -8.6681e+1 -1.9324e-2 7.1034e+3 3.2256e+1 1.1087e+2
 #       -Range:  0-300
 
 Zircon
-        ZrSiO4 +2.0000 H+  =  + 1.0000 SiO2 + 1.0000 Zr(OH)2++
-        log_k           -15.4193
-	-delta_H	64.8635	kJ/mol	# Calculated enthalpy of reaction	Zircon
+        ZrSiO4 + 2 H+ = SiO2 + Zr(OH)2+2
+        log_k -15.4193
+	-delta_H 64.8635 kJ/mol # Calculated enthalpy of reaction Zircon
 #	Enthalpy of formation:	-2033.4 kJ/mol
-        -analytic 9.2639e+000 6.5416e-003 5.0759e+002 -8.4547e+000 -6.6155e+005
+        -analytic 9.2639e+0 6.5416e-3 5.0759e+2 -8.4547e+0 -6.6155e+5
 #       -Range:  0-300
 
 Zn
-       Zn +2.0000 H+ +0.5000 O2  =  + 1.0000 H2O + 1.0000 Zn++
-        log_k           68.8035
-	-delta_H	-433.157	kJ/mol	# Calculated enthalpy of reaction	Zn
+       Zn + 2 H+ + 0.5 O2 = H2O + Zn+2
+        log_k 68.8035
+	-delta_H -433.157 kJ/mol # Calculated enthalpy of reaction Zn
 #	Enthalpy of formation:	0 kJ/mol
-        -analytic -6.4131e+001 -2.0009e-002 2.3921e+004 2.3702e+001 3.7329e+002
+        -analytic -6.4131e+1 -2.0009e-2 2.3921e+4 2.3702e+1 3.7329e+2
 #       -Range:  0-300
 
 Zn(BO2)2
-       Zn(BO2)2 +2.0000 H+ +2.0000 H2O  =  + 1.0000 Zn++ + 2.0000 B(OH)3
-        log_k           8.3130
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Zn(BO2)2
+       Zn(BO2)2 + 2 H+ + 2 H2O = Zn+2 + 2 B(OH)3
+        log_k 8.313
+	-delta_H 0 # Not possible to calculate enthalpy of reaction Zn(BO2)2
 #	Enthalpy of formation:	0 kcal/mol
 
 Zn(ClO4)2:6H2O
-       Zn(ClO4)2:6H2O  =  + 1.0000 Zn++ + 2.0000 ClO4- + 6.0000 H2O
-        log_k           5.6474
-	-delta_H	6.31871	kJ/mol	# Calculated enthalpy of reaction	Zn(ClO4)2:6H2O
+       Zn(ClO4)2:6H2O = Zn+2 + 2 ClO4- + 6 H2O
+        log_k 5.6474
+	-delta_H 6.31871 kJ/mol # Calculated enthalpy of reaction Zn(ClO4)2:6H2O
 #	Enthalpy of formation:	-2133.39 kJ/mol
-        -analytic -1.8191e+002 -9.1383e-003 7.4822e+003 6.6751e+001 1.2712e+002
+        -analytic -1.8191e+2 -9.1383e-3 7.4822e+3 6.6751e+1 1.2712e+2
 #       -Range:  0-200
 
 Zn(IO3)2
-       Zn(IO3)2  =  + 1.0000 Zn++ + 2.0000 IO3-
-        log_k           -5.3193
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Zn(IO3)2
+       Zn(IO3)2 = Zn+2 + 2 IO3-
+        log_k -5.3193
+	-delta_H 0 # Not possible to calculate enthalpy of reaction Zn(IO3)2
 #	Enthalpy of formation:	0 kcal/mol
 
 Zn(NO3)2:6H2O
-       Zn(NO3)2:6H2O  =  + 1.0000 Zn++ + 2.0000 NO3- + 6.0000 H2O
-        log_k           3.4102
-	-delta_H	24.7577	kJ/mol	# Calculated enthalpy of reaction	Zn(NO3)2:6H2O
+       Zn(NO3)2:6H2O = Zn+2 + 2 NO3- + 6 H2O
+        log_k 3.4102
+	-delta_H 24.7577 kJ/mol # Calculated enthalpy of reaction Zn(NO3)2:6H2O
 #	Enthalpy of formation:	-2306.8 kJ/mol
-        -analytic -1.7152e+002 -1.6875e-002 5.6291e+003 6.5094e+001 9.5649e+001
+        -analytic -1.7152e+2 -1.6875e-2 5.6291e+3 6.5094e+1 9.5649e+1
 #       -Range:  0-200
 
 Zn(OH)2(beta)
-       Zn(OH)2 +2.0000 H+  =  + 1.0000 Zn++ + 2.0000 H2O
-        log_k           11.9341
-	-delta_H	-83.2111	kJ/mol	# Calculated enthalpy of reaction	Zn(OH)2(beta)
+       Zn(OH)2 + 2 H+ = Zn+2 + 2 H2O
+        log_k 11.9341
+	-delta_H -83.2111 kJ/mol # Calculated enthalpy of reaction Zn(OH)2(beta)
 #	Enthalpy of formation:	-641.851 kJ/mol
-        -analytic -7.7810e+001 -7.8548e-003 7.1994e+003 2.7455e+001 1.2228e+002
+        -analytic -7.781e+1 -7.8548e-3 7.1994e+3 2.7455e+1 1.2228e+2
 #       -Range:  0-200
 
 Zn(OH)2(epsilon)
-       Zn(OH)2 +2.0000 H+  =  + 1.0000 Zn++ + 2.0000 H2O
-        log_k           11.6625
-	-delta_H	-81.7811	kJ/mol	# Calculated enthalpy of reaction	Zn(OH)2(epsilon)
+       Zn(OH)2 + 2 H+ = Zn+2 + 2 H2O
+        log_k 11.6625
+	-delta_H -81.7811 kJ/mol # Calculated enthalpy of reaction Zn(OH)2(epsilon)
 #	Enthalpy of formation:	-643.281 kJ/mol
-        -analytic -7.7938e+001 -7.8767e-003 7.1282e+003 2.7496e+001 1.2107e+002
+        -analytic -7.7938e+1 -7.8767e-3 7.1282e+3 2.7496e+1 1.2107e+2
 #       -Range:  0-200
 
 Zn(OH)2(gamma)
-       Zn(OH)2 +2.0000 H+  =  + 1.0000 Zn++ + 2.0000 H2O
-        log_k           11.8832
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Zn(OH)2(gamma)
+       Zn(OH)2 + 2 H+ = Zn+2 + 2 H2O
+        log_k 11.8832
+	-delta_H 0 # Not possible to calculate enthalpy of reaction Zn(OH)2(gamma)
 #	Enthalpy of formation:	0 kcal/mol
 
 Zn2(OH)3Cl
-       Zn2(OH)3Cl +3.0000 H+  =  + 1.0000 Cl- + 2.0000 Zn++ + 3.0000 H2O
-        log_k           15.2921
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Zn2(OH)3Cl
+       Zn2(OH)3Cl + 3 H+ = Cl- + 2 Zn+2 + 3 H2O
+        log_k 15.2921
+	-delta_H 0 # Not possible to calculate enthalpy of reaction Zn2(OH)3Cl
 #	Enthalpy of formation:	0 kcal/mol
 
 Zn2SO4(OH)2
-       Zn2SO4(OH)2 +2.0000 H+  =  + 1.0000 SO4-- + 2.0000 H2O + 2.0000 Zn++
-        log_k           7.5816
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Zn2SO4(OH)2
+       Zn2SO4(OH)2 + 2 H+ = SO4-2 + 2 H2O + 2 Zn+2
+        log_k 7.5816
+	-delta_H 0 # Not possible to calculate enthalpy of reaction Zn2SO4(OH)2
 #	Enthalpy of formation:	0 kcal/mol
 
 Zn2SiO4
-       Zn2SiO4 +4.0000 H+  =  + 1.0000 SiO2 + 2.0000 H2O + 2.0000 Zn++
-        log_k           13.8695
-	-delta_H	-119.399	kJ/mol	# Calculated enthalpy of reaction	Zn2SiO4
+       Zn2SiO4 + 4 H+ = SiO2 + 2 H2O + 2 Zn+2
+        log_k 13.8695
+	-delta_H -119.399 kJ/mol # Calculated enthalpy of reaction Zn2SiO4
 #	Enthalpy of formation:	-1636.75 kJ/mol
-        -analytic 2.0970e+002 5.3663e-002 -1.2724e+002 -8.5445e+001 -2.2336e+000
+        -analytic 2.097e+2 5.3663e-2 -1.2724e+2 -8.5445e+1 -2.2336e+0
 #       -Range:  0-200
 
 Zn2TiO4
-       Zn2TiO4 +4.0000 H+  =  + 1.0000 Ti(OH)4 + 2.0000 Zn++
-        log_k           12.3273
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Zn2TiO4
+       Zn2TiO4 + 4 H+ = Ti(OH)4 + 2 Zn+2
+        log_k 12.3273
+	-delta_H 0 # Not possible to calculate enthalpy of reaction Zn2TiO4
 #	Enthalpy of formation:	-1647.85 kJ/mol
 
 Zn3(AsO4)2
-       Zn3(AsO4)2 +4.0000 H+  =  + 2.0000 H2AsO4- + 3.0000 Zn++
-        log_k           9.3122
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Zn3(AsO4)2
+       Zn3(AsO4)2 + 4 H+ = 2 H2AsO4- + 3 Zn+2
+        log_k 9.3122
+	-delta_H 0 # Not possible to calculate enthalpy of reaction Zn3(AsO4)2
 #	Enthalpy of formation:	0 kcal/mol
 
 Zn3O(SO4)2
-       Zn3O(SO4)2 +2.0000 H+  =  + 1.0000 H2O + 2.0000 SO4-- + 3.0000 Zn++
-        log_k           19.1188
-	-delta_H	-258.253	kJ/mol	# Calculated enthalpy of reaction	Zn3O(SO4)2
+       Zn3O(SO4)2 + 2 H+ = H2O + 2 SO4-2 + 3 Zn+2
+        log_k 19.1188
+	-delta_H -258.253 kJ/mol # Calculated enthalpy of reaction Zn3O(SO4)2
 #	Enthalpy of formation:	-2306.95 kJ/mol
-        -analytic -3.9661e+001 -4.3860e-002 1.1301e+004 1.3709e+001 1.9193e+002
+        -analytic -3.9661e+1 -4.386e-2 1.1301e+4 1.3709e+1 1.9193e+2
 #       -Range:  0-200
 
 Zn5(NO3)2(OH)8
-       Zn5(NO3)2(OH)8 +8.0000 H+  =  + 2.0000 NO3- + 5.0000 Zn++ + 8.0000 H2O
-        log_k           42.6674
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Zn5(NO3)2(OH)8
+       Zn5(NO3)2(OH)8 + 8 H+ = 2 NO3- + 5 Zn+2 + 8 H2O
+        log_k 42.6674
+	-delta_H 0 # Not possible to calculate enthalpy of reaction Zn5(NO3)2(OH)8
 #	Enthalpy of formation:	0 kcal/mol
 
 ZnBr2
-       ZnBr2  =  + 1.0000 Zn++ + 2.0000 Br-
-        log_k           7.5787
-	-delta_H	-67.7622	kJ/mol	# Calculated enthalpy of reaction	ZnBr2
+       ZnBr2 = Zn+2 + 2 Br-
+        log_k 7.5787
+	-delta_H -67.7622 kJ/mol # Calculated enthalpy of reaction ZnBr2
 #	Enthalpy of formation:	-328.63 kJ/mol
-        -analytic 6.5789e-002 -2.1477e-002 1.9840e+003 2.9302e+000 3.3691e+001
+        -analytic 6.5789e-2 -2.1477e-2 1.984e+3 2.9302e+0 3.3691e+1
 #       -Range:  0-200
 
 ZnBr2:2H2O
-       ZnBr2:2H2O  =  + 1.0000 Zn++ + 2.0000 Br- + 2.0000 H2O
-        log_k           5.2999
-	-delta_H	-30.9268	kJ/mol	# Calculated enthalpy of reaction	ZnBr2:2H2O
+       ZnBr2:2H2O = Zn+2 + 2 Br- + 2 H2O
+        log_k 5.2999
+	-delta_H -30.9268 kJ/mol # Calculated enthalpy of reaction ZnBr2:2H2O
 #	Enthalpy of formation:	-937.142 kJ/mol
-        -analytic -4.9260e+001 -2.1682e-002 2.4325e+003 2.1360e+001 4.1324e+001
+        -analytic -4.926e+1 -2.1682e-2 2.4325e+3 2.136e+1 4.1324e+1
 #       -Range:  0-200
 
 ZnCO3:H2O
-       ZnCO3:H2O +1.0000 H+  =  + 1.0000 H2O + 1.0000 HCO3- + 1.0000 Zn++
-        log_k           0.1398
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	ZnCO3:H2O
+       ZnCO3:H2O + H+ = H2O + HCO3- + Zn+2
+        log_k 0.1398
+	-delta_H 0 # Not possible to calculate enthalpy of reaction ZnCO3:H2O
 #	Enthalpy of formation:	0 kcal/mol
 
 ZnCl2
-       ZnCl2  =  + 1.0000 Zn++ + 2.0000 Cl-
-        log_k           7.0880
-	-delta_H	-72.4548	kJ/mol	# Calculated enthalpy of reaction	ZnCl2
+       ZnCl2 = Zn+2 + 2 Cl-
+        log_k 7.088
+	-delta_H -72.4548 kJ/mol # Calculated enthalpy of reaction ZnCl2
 #	Enthalpy of formation:	-415.09 kJ/mol
-        -analytic -1.6157e+001 -2.5405e-002 2.6505e+003 8.8584e+000 4.5015e+001
+        -analytic -1.6157e+1 -2.5405e-2 2.6505e+3 8.8584e+0 4.5015e+1
 #       -Range:  0-200
 
 ZnCl2(NH3)2
-       ZnCl2(NH3)2  =  + 1.0000 Zn++ + 2.0000 Cl- + 2.0000 NH3
-        log_k           -6.9956
-	-delta_H	27.2083	kJ/mol	# Calculated enthalpy of reaction	ZnCl2(NH3)2
+       ZnCl2(NH3)2 = Zn+2 + 2 Cl- + 2 NH3
+        log_k -6.9956
+	-delta_H 27.2083 kJ/mol # Calculated enthalpy of reaction ZnCl2(NH3)2
 #	Enthalpy of formation:	-677.427 kJ/mol
-        -analytic -5.9409e+001 -2.2698e-002 -2.9178e+002 2.4308e+001 -4.9341e+000
+        -analytic -5.9409e+1 -2.2698e-2 -2.9178e+2 2.4308e+1 -4.9341e+0
 #       -Range:  0-200
 
 ZnCl2(NH3)4
-       ZnCl2(NH3)4  =  + 1.0000 Zn++ + 2.0000 Cl- + 4.0000 NH3
-        log_k           -6.6955
-	-delta_H	56.2004	kJ/mol	# Calculated enthalpy of reaction	ZnCl2(NH3)4
+       ZnCl2(NH3)4 = Zn+2 + 2 Cl- + 4 NH3
+        log_k -6.6955
+	-delta_H 56.2004 kJ/mol # Calculated enthalpy of reaction ZnCl2(NH3)4
 #	Enthalpy of formation:	-869.093 kJ/mol
-        -analytic -9.9769e+001 -1.9793e-002 4.2916e+002 3.9412e+001 7.3223e+000
+        -analytic -9.9769e+1 -1.9793e-2 4.2916e+2 3.9412e+1 7.3223e+0
 #       -Range:  0-200
 
 ZnCl2(NH3)6
-       ZnCl2(NH3)6  =  + 1.0000 Zn++ + 2.0000 Cl- + 6.0000 NH3
-        log_k           -4.7311
-	-delta_H	77.4225	kJ/mol	# Calculated enthalpy of reaction	ZnCl2(NH3)6
+       ZnCl2(NH3)6 = Zn+2 + 2 Cl- + 6 NH3
+        log_k -4.7311
+	-delta_H 77.4225 kJ/mol # Calculated enthalpy of reaction ZnCl2(NH3)6
 #	Enthalpy of formation:	-1052.99 kJ/mol
-        -analytic -1.3984e+002 -1.6896e-002 1.5559e+003 5.4524e+001 2.6470e+001
+        -analytic -1.3984e+2 -1.6896e-2 1.5559e+3 5.4524e+1 2.647e+1
 #       -Range:  0-200
 
 ZnCr2O4
-       ZnCr2O4 +8.0000 H+  =  + 1.0000 Zn++ + 2.0000 Cr+++ + 4.0000 H2O
-        log_k           7.9161
-	-delta_H	-221.953	kJ/mol	# Calculated enthalpy of reaction	ZnCr2O4
+       ZnCr2O4 + 8 H+ = Zn+2 + 2 Cr+3 + 4 H2O
+        log_k 7.9161
+	-delta_H -221.953 kJ/mol # Calculated enthalpy of reaction ZnCr2O4
 #	Enthalpy of formation:	-370.88 kcal/mol
-        -analytic -1.7603e+002 -1.0217e-002 1.7414e+004 5.1966e+001 2.9577e+002
+        -analytic -1.7603e+2 -1.0217e-2 1.7414e+4 5.1966e+1 2.9577e+2
 #       -Range:  0-200
 
 ZnF2
-       ZnF2  =  + 1.0000 Zn++ + 2.0000 F-
-        log_k           -0.4418
-	-delta_H	-59.8746	kJ/mol	# Calculated enthalpy of reaction	ZnF2
+       ZnF2 = Zn+2 + 2 F-
+        log_k -0.4418
+	-delta_H -59.8746 kJ/mol # Calculated enthalpy of reaction ZnF2
 #	Enthalpy of formation:	-764.206 kJ/mol
-        -analytic -2.6085e+002 -8.4594e-002 9.0240e+003 1.0318e+002 1.4089e+002
+        -analytic -2.6085e+2 -8.4594e-2 9.024e+3 1.0318e+2 1.4089e+2
 #       -Range:  0-300
 
 ZnI2
-       ZnI2  =  + 1.0000 Zn++ + 2.0000 I-
-        log_k           7.3885
-	-delta_H	-59.2332	kJ/mol	# Calculated enthalpy of reaction	ZnI2
+       ZnI2 = Zn+2 + 2 I-
+        log_k 7.3885
+	-delta_H -59.2332 kJ/mol # Calculated enthalpy of reaction ZnI2
 #	Enthalpy of formation:	-207.957 kJ/mol
-        -analytic -1.6472e+001 -2.5573e-002 2.0796e+003 9.9013e+000 3.5320e+001
+        -analytic -1.6472e+1 -2.5573e-2 2.0796e+3 9.9013e+0 3.532e+1
 #       -Range:  0-200
 
 ZnSO4
-       ZnSO4  =  + 1.0000 SO4-- + 1.0000 Zn++
-        log_k           3.5452
-	-delta_H	-80.132	kJ/mol	# Calculated enthalpy of reaction	ZnSO4
+       ZnSO4 = SO4-2 + Zn+2
+        log_k 3.5452
+	-delta_H -80.132 kJ/mol # Calculated enthalpy of reaction ZnSO4
 #	Enthalpy of formation:	-982.855 kJ/mol
-        -analytic 6.9905e+000 -1.8046e-002 2.2566e+003 -2.2819e+000 3.8318e+001
+        -analytic 6.9905e+0 -1.8046e-2 2.2566e+3 -2.2819e+0 3.8318e+1
 #       -Range:  0-200
 
 ZnSO4:6H2O
-       ZnSO4:6H2O  =  + 1.0000 SO4-- + 1.0000 Zn++ + 6.0000 H2O
-        log_k           -1.6846
-	-delta_H	-0.412008	kJ/mol	# Calculated enthalpy of reaction	ZnSO4:6H2O
+       ZnSO4:6H2O = SO4-2 + Zn+2 + 6 H2O
+        log_k -1.6846
+	-delta_H -0.412008 kJ/mol # Calculated enthalpy of reaction ZnSO4:6H2O
 #	Enthalpy of formation:	-2777.61 kJ/mol
-        -analytic -1.4506e+002 -1.8736e-002 5.2179e+003 5.3121e+001 8.8657e+001
+        -analytic -1.4506e+2 -1.8736e-2 5.2179e+3 5.3121e+1 8.8657e+1
 #       -Range:  0-200
 
 ZnSO4:7H2O
-       ZnSO4:7H2O  =  + 1.0000 SO4-- + 1.0000 Zn++ + 7.0000 H2O
-        log_k           -1.8683
-	-delta_H	14.0417	kJ/mol	# Calculated enthalpy of reaction	ZnSO4:7H2O
+       ZnSO4:7H2O = SO4-2 + Zn+2 + 7 H2O
+        log_k -1.8683
+	-delta_H 14.0417 kJ/mol # Calculated enthalpy of reaction ZnSO4:7H2O
 #	Enthalpy of formation:	-3077.9 kJ/mol
-        -analytic -1.6943e+002 -1.8833e-002 5.6484e+003 6.2326e+001 9.5975e+001
+        -analytic -1.6943e+2 -1.8833e-2 5.6484e+3 6.2326e+1 9.5975e+1
 #       -Range:  0-200
 
 ZnSO4:H2O
-       ZnSO4:H2O  =  + 1.0000 H2O + 1.0000 SO4-- + 1.0000 Zn++
-        log_k           -0.5383
-	-delta_H	-44.2824	kJ/mol	# Calculated enthalpy of reaction	ZnSO4:H2O
+       ZnSO4:H2O = H2O + SO4-2 + Zn+2
+        log_k -0.5383
+	-delta_H -44.2824 kJ/mol # Calculated enthalpy of reaction ZnSO4:H2O
 #	Enthalpy of formation:	-1304.54 kJ/mol
-        -analytic -1.7908e+001 -1.8228e-002 1.5811e+003 7.0677e+000 2.6856e+001
+        -analytic -1.7908e+1 -1.8228e-2 1.5811e+3 7.0677e+0 2.6856e+1
 #       -Range:  0-200
 
 ZnSeO3:H2O
-       ZnSeO3:H2O  =  + 1.0000 H2O + 1.0000 SeO3-- + 1.0000 Zn++
-        log_k           -6.7408
-	-delta_H	-17.9056	kJ/mol	# Calculated enthalpy of reaction	ZnSeO3:H2O
+       ZnSeO3:H2O = H2O + SeO3-2 + Zn+2
+        log_k -6.7408
+	-delta_H -17.9056 kJ/mol # Calculated enthalpy of reaction ZnSeO3:H2O
 #	Enthalpy of formation:	-930.511 kJ/mol
-        -analytic -1.8569e+001 -1.9929e-002 6.4377e+001 7.0892e+000 1.0996e+000
+        -analytic -1.8569e+1 -1.9929e-2 6.4377e+1 7.0892e+0 1.0996e+0
 #       -Range:  0-200
 
 Zoisite
-        Ca2Al3(SiO4)3OH +13.0000 H+  =  + 2.0000 Ca++ + 3.0000 Al+++ + 3.0000 SiO2 + 7.0000 H2O
-        log_k           43.3017
-	-delta_H	-458.131	kJ/mol	# Calculated enthalpy of reaction	Zoisite
+        Ca2Al3(SiO4)3OH + 13 H+ = 2 Ca+2 + 3 Al+3 + 3 SiO2 + 7 H2O
+        log_k 43.3017
+	-delta_H -458.131 kJ/mol # Calculated enthalpy of reaction Zoisite
 #	Enthalpy of formation:	-1643.69 kcal/mol
-        -analytic 2.5321e+000 -3.5886e-002 1.9902e+004 -6.2443e+000 3.1055e+002
+        -analytic 2.5321e+0 -3.5886e-2 1.9902e+4 -6.2443e+0 3.1055e+2
 #       -Range:  0-300
 
 Zr
-       Zr +2.0000 H+ +1.0000 O2  =  + 1.0000 Zr(OH)2++
-        log_k           177.6471
-	-delta_H	-1078.71	kJ/mol	# Calculated enthalpy of reaction	Zr
+       Zr + 2 H+ + O2 = Zr(OH)2+2
+        log_k 177.6471
+	-delta_H -1078.71 kJ/mol # Calculated enthalpy of reaction Zr
 #	Enthalpy of formation:	0 kJ/mol
-        -analytic -2.8360e+001 -1.5214e-002 5.8045e+004 7.8012e+000 -3.0657e+005
+        -analytic -2.836e+1 -1.5214e-2 5.8045e+4 7.8012e+0 -3.0657e+5
 #       -Range:  0-300
 
 ZrB2
-       ZrB2 +3.0000 H+ +2.0000 H2O +0.5000 O2  =  + 1.0000 B(OH)3 + 1.0000 BH4- + 1.0000 Zr++++
-        log_k           103.4666
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	ZrB2
+       ZrB2 + 3 H+ + 2 H2O + 0.5 O2 = B(OH)3 + BH4- + Zr+4
+        log_k 103.4666
+	-delta_H 0 # Not possible to calculate enthalpy of reaction ZrB2
 #	Enthalpy of formation:	-326.628 kJ/mol
 
 ZrC
-       ZrC +3.0000 H+ +2.0000 O2  =  + 1.0000 H2O + 1.0000 HCO3- + 1.0000 Zr++++
-        log_k           207.0906
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	ZrC
+       ZrC + 3 H+ + 2 O2 = H2O + HCO3- + Zr+4
+        log_k 207.0906
+	-delta_H 0 # Not possible to calculate enthalpy of reaction ZrC
 #	Enthalpy of formation:	-203.008 kJ/mol
 
 ZrCl
-       ZrCl +3.0000 H+ +0.7500 O2  =  + 1.0000 Cl- + 1.0000 Zr++++ + 1.5000 H2O
-        log_k           130.9450
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	ZrCl
+       ZrCl + 3 H+ + 0.75 O2 = Cl- + Zr+4 + 1.5 H2O
+        log_k 130.945
+	-delta_H 0 # Not possible to calculate enthalpy of reaction ZrCl
 #	Enthalpy of formation:	-303.211 kJ/mol
 
 ZrCl2
-       ZrCl2 +2.0000 H+ +0.5000 O2  =  + 1.0000 H2O + 1.0000 Zr++++ + 2.0000 Cl-
-        log_k           96.3205
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	ZrCl2
+       ZrCl2 + 2 H+ + 0.5 O2 = H2O + Zr+4 + 2 Cl-
+        log_k 96.3205
+	-delta_H 0 # Not possible to calculate enthalpy of reaction ZrCl2
 #	Enthalpy of formation:	-531.021 kJ/mol
 
 ZrCl3
-       ZrCl3 +1.0000 H+ +0.2500 O2  =  + 0.5000 H2O + 1.0000 Zr++++ + 3.0000 Cl-
-        log_k           62.4492
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	ZrCl3
+       ZrCl3 + H+ + 0.25 O2 = 0.5 H2O + Zr+4 + 3 Cl-
+        log_k 62.4492
+	-delta_H 0 # Not possible to calculate enthalpy of reaction ZrCl3
 #	Enthalpy of formation:	-754.997 kJ/mol
 
 ZrCl4
-       ZrCl4  =  + 1.0000 Zr++++ + 4.0000 Cl-
-        log_k           27.9824
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	ZrCl4
+       ZrCl4 = Zr+4 + 4 Cl-
+        log_k 27.9824
+	-delta_H 0 # Not possible to calculate enthalpy of reaction ZrCl4
 #	Enthalpy of formation:	-980.762 kJ/mol
 
 ZrF4(beta)
-       ZrF4  =  + 1.0000 Zr++++ + 4.0000 F-
-        log_k           -27.7564
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	ZrF4(beta)
+       ZrF4 = Zr+4 + 4 F-
+        log_k -27.7564
+	-delta_H 0 # Not possible to calculate enthalpy of reaction ZrF4(beta)
 #	Enthalpy of formation:	-1911.26 kJ/mol
 
 ZrH2
-       ZrH2 +4.0000 H+ +1.5000 O2  =  + 1.0000 Zr++++ + 3.0000 H2O
-        log_k           198.3224
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	ZrH2
+       ZrH2 + 4 H+ + 1.5 O2 = Zr+4 + 3 H2O
+        log_k 198.3224
+	-delta_H 0 # Not possible to calculate enthalpy of reaction ZrH2
 #	Enthalpy of formation:	-168.946 kJ/mol
 
 ZrN
-       ZrN +4.0000 H+ +0.2500 O2  =  + 0.5000 H2O + 1.0000 NH3 + 1.0000 Zr++++
-        log_k           59.1271
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	ZrN
+       ZrN + 4 H+ + 0.25 O2 = 0.5 H2O + NH3 + Zr+4
+        log_k 59.1271
+	-delta_H 0 # Not possible to calculate enthalpy of reaction ZrN
 #	Enthalpy of formation:	-365 kJ/mol
 
 O-phthalic_acid
-       H2O_phthalate =  + 1.0000 O_phthalate-2 + 2.0000 H+
-        log_k           -9.7755
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	O-phthalic_acid
+       H2O_phthalate = O_phthalate-2 + 2 H+
+        log_k -9.7755
+	-delta_H 0 # Not possible to calculate enthalpy of reaction O-phthalic_acid
 #	Enthalpy of formation:	-186.88 kJ/mol
-        -analytic 7.3450e+001 1.9477e-002 -3.6511e+003 -3.1035e+001 -6.2027e+001
+        -analytic 7.345e+1 1.9477e-2 -3.6511e+3 -3.1035e+1 -6.2027e+1
 #       -Range:  0-200
 Br2(l)
-       Br2 +1.0000 H2O  =  + 0.5000 O2 + 2.0000 Br- + 2.0000 H+
-        log_k           -6.5419
-	-delta_H	36.7648	kJ/mol	# Calculated enthalpy of reaction	Br2(l)
+       Br2 + H2O = 0.5 O2 + 2 Br- + 2 H+
+        log_k -6.5419
+	-delta_H 36.7648 kJ/mol # Calculated enthalpy of reaction Br2(l)
 #	Enthalpy of formation:	0 kJ/mol
-        -analytic -1.5875e+002 -5.8039e-002 1.5583e+003 6.6381e+001 2.4362e+001
+        -analytic -1.5875e+2 -5.8039e-2 1.5583e+3 6.6381e+1 2.4362e+1
 #       -Range:  0-300
 
 Hg(l)
-       Hg +2.0000 H+ +0.5000 O2  =  + 1.0000 H2O + 1.0000 Hg++
-        log_k           14.1505
-	-delta_H	-109.608	kJ/mol	# Calculated enthalpy of reaction	Hg(l)
+       Hg + 2 H+ + 0.5 O2 = H2O + Hg+2
+        log_k 14.1505
+	-delta_H -109.608 kJ/mol # Calculated enthalpy of reaction Hg(l)
 #	Enthalpy of formation:	0 kcal/mol
-        -analytic -6.6462e+001 -1.8504e-002 7.3141e+003 2.4888e+001 1.1415e+002
+        -analytic -6.6462e+1 -1.8504e-2 7.3141e+3 2.4888e+1 1.1415e+2
 #       -Range:  0-300
 
 Ag(g)
-        Ag +1.0000 H+ +0.2500 O2  =  + 0.5000 H2O + 1.0000 Ag+ 
-        log_k           51.0924
-	-delta_H	-319.035	kJ/mol	# Calculated enthalpy of reaction	Ag(g)
+        Ag + H+ + 0.25 O2 = 0.5 H2O + Ag+
+        log_k 51.0924
+	-delta_H -319.035 kJ/mol # Calculated enthalpy of reaction Ag(g)
 #	Enthalpy of formation:	284.9 kJ/mol
-        -analytic -5.8006e+000 1.7178e-003 1.6809e+004 0.0000e+000 0.0000e+000
+        -analytic -5.8006e+0 1.7178e-3 1.6809e+4 0e+0 0e+0
 #       -Range:  0-200
 
 Al(g)
-        Al +3.0000 H+ +0.7500 O2  =  + 1.0000 Al+++ + 1.5000 H2O 
-        log_k           200.6258
-	-delta_H	-1288.06	kJ/mol	# Calculated enthalpy of reaction	Al(g)
+        Al + 3 H+ + 0.75 O2 = Al+3 + 1.5 H2O
+        log_k 200.6258
+	-delta_H -1288.06 kJ/mol # Calculated enthalpy of reaction Al(g)
 #	Enthalpy of formation:	330 kJ/mol
-        -analytic 9.6402e+000 -6.9301e-003 6.5270e+004 -1.0461e+001 1.1084e+003
+        -analytic 9.6402e+0 -6.9301e-3 6.527e+4 -1.0461e+1 1.1084e+3
 #       -Range:  0-200
 
 Am(g)
-        Am +3.0000 H+ +0.7500 O2  =  + 1.0000 Am+++ + 1.5000 H2O 
-        log_k           211.7865
-	-delta_H	-1320.16	kJ/mol	# Calculated enthalpy of reaction	Am(g)
+        Am + 3 H+ + 0.75 O2 = Am+3 + 1.5 H2O
+        log_k 211.7865
+	-delta_H -1320.16 kJ/mol # Calculated enthalpy of reaction Am(g)
 #	Enthalpy of formation:	283.8 kJ/mol
-        -analytic -1.4236e+001 -8.7560e-003 6.8166e+004 0.0000e+000 0.0000e+000
+        -analytic -1.4236e+1 -8.756e-3 6.8166e+4 0e+0 0e+0
 #       -Range:  0-300
 
 AmF3(g)
-        AmF3  =  + 1.0000 Am+++ + 3.0000 F-     
-        log_k           49.8631
-	-delta_H	-455.843	kJ/mol	# Calculated enthalpy of reaction	AmF3(g)
+        AmF3 = Am+3 + 3 F-
+        log_k 49.8631
+	-delta_H -455.843 kJ/mol # Calculated enthalpy of reaction AmF3(g)
 #	Enthalpy of formation:	-1166.9 kJ/mol
-        -analytic -4.7209e+001 -3.6440e-002 2.2278e+004 1.3418e+001 3.7833e+002
+        -analytic -4.7209e+1 -3.644e-2 2.2278e+4 1.3418e+1 3.7833e+2
 #       -Range:  0-200
 
 Ar(g)
-        Ar  =  + 1.0000 Ar       
-        log_k           -2.8587
-	-delta_H	-12.0081	kJ/mol	# Calculated enthalpy of reaction	Ar(g)
+        Ar = Ar
+        log_k -2.8587
+	-delta_H -12.0081 kJ/mol # Calculated enthalpy of reaction Ar(g)
 #	Enthalpy of formation:	0 kcal/mol
-        -analytic -7.4387e+000 7.8991e-003 0.0000e+000 0.0000e+000 1.9830e+005
+        -analytic -7.4387e+0 7.8991e-3 0e+0 0e+0 1.983e+5
 #       -Range:  0-300
 
 B(g)
-        B +1.5000 H2O +0.7500 O2  =  + 1.0000 B(OH)3   
-        log_k           200.8430
-	-delta_H	-1201.68	kJ/mol	# Calculated enthalpy of reaction	B(g)
+        B + 1.5 H2O + 0.75 O2 = B(OH)3
+        log_k 200.843
+	-delta_H -1201.68 kJ/mol # Calculated enthalpy of reaction B(g)
 #	Enthalpy of formation:	565 kJ/mol
-        -analytic 1.0834e+002 1.0606e-002 5.8150e+004 -4.2720e+001 9.8743e+002
+        -analytic 1.0834e+2 1.0606e-2 5.815e+4 -4.272e+1 9.8743e+2
 #       -Range:  0-200
 
 BF3(g)
-        BF3 +3.0000 H2O  =  + 1.0000 B(OH)3 + 3.0000 F- + 3.0000 H+ 
-        log_k           -2.9664
-	-delta_H	-87.0627	kJ/mol	# Calculated enthalpy of reaction	BF3(g)
+        BF3 + 3 H2O = B(OH)3 + 3 F- + 3 H+
+        log_k -2.9664
+	-delta_H -87.0627 kJ/mol # Calculated enthalpy of reaction BF3(g)
 #	Enthalpy of formation:	-1136 kJ/mol
-        -analytic 5.2848e+001 -2.4617e-002 -1.8159e+002 -1.9350e+001 -3.1018e+000
+        -analytic 5.2848e+1 -2.4617e-2 -1.8159e+2 -1.935e+1 -3.1018e+0
 #       -Range:  0-200
 
 Be(g)
-        Be +2.0000 H+ +0.5000 O2  =  + 1.0000 Be++ + 1.0000 H2O 
-        log_k           361.9343
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Be(g)
+        Be + 2 H+ + 0.5 O2 = Be+2 + H2O
+        log_k 361.9343
+	-delta_H 0 # Not possible to calculate enthalpy of reaction Be(g)
 #	Enthalpy of formation:	0 kcal/mol
 
 Br2(g)
-        Br2 +1.0000 H2O  =  + 0.5000 O2 + 2.0000 Br- + 2.0000 H+ 
-        log_k           -5.9979
-	-delta_H	5.85481	kJ/mol	# Calculated enthalpy of reaction	Br2(g)
+        Br2 + H2O = 0.5 O2 + 2 Br- + 2 H+
+        log_k -5.9979
+	-delta_H 5.85481 kJ/mol # Calculated enthalpy of reaction Br2(g)
 #	Enthalpy of formation:	30.91 kJ/mol
-        -analytic -3.2403e+000 -1.7609e-002 -1.4941e+003 3.0300e+000 -2.5370e+001
+        -analytic -3.2403e+0 -1.7609e-2 -1.4941e+3 3.03e+0 -2.537e+1
 #       -Range:  0-200
 
 C(g)
-        C +1.0000 H2O +1.0000 O2  =  + 1.0000 H+ + 1.0000 HCO3- 
-        log_k           181.7723
-	-delta_H	-1108.64	kJ/mol	# Calculated enthalpy of reaction	C(g)
+        C + H2O + O2 = H+ + HCO3-
+        log_k 181.7723
+	-delta_H -1108.64 kJ/mol # Calculated enthalpy of reaction C(g)
 #	Enthalpy of formation:	716.68 kJ/mol
-        -analytic 1.0485e+002 1.7907e-003 5.2768e+004 -4.0661e+001 8.9605e+002
+        -analytic 1.0485e+2 1.7907e-3 5.2768e+4 -4.0661e+1 8.9605e+2
 #       -Range:  0-200
 
 Ethylene(g)
-        Ethylene  =  + 1.0000 Ethylene 
-        log_k           -2.3236
-	-delta_H	-16.4431	kJ/mol	# Calculated enthalpy of reaction	Ethylene(g)
+        Ethylene = Ethylene
+        log_k -2.3236
+	-delta_H -16.4431 kJ/mol # Calculated enthalpy of reaction Ethylene(g)
 #	Enthalpy of formation:	12.5 kcal/mol
-        -analytic -7.5368e+000 8.4676e-003 0.0000e+000 0.0000e+000 2.3971e+005
+        -analytic -7.5368e+0 8.4676e-3 0e+0 0e+0 2.3971e+5
 #       -Range:  0-300
 
 CH4(g)
-        CH4  =  + 1.0000 CH4 
-        log_k           -2.8502
-	-delta_H	-13.0959	kJ/mol	# Calculated enthalpy of reaction	CH4(g)
+        CH4 = CH4
+        log_k -2.8502
+	-delta_H -13.0959 kJ/mol # Calculated enthalpy of reaction CH4(g)
 #	Enthalpy of formation:	-17.88 kcal/mol
-        -analytic -2.4027e+001 4.7146e-003 3.7227e+002 6.4264e+000 2.3362e+005
+        -analytic -2.4027e+1 4.7146e-3 3.7227e+2 6.4264e+0 2.3362e+5
 #       -Range:  0-300
 
 CO(g)
-#        CO +1.0000 H2O +0.5000 O2  =  + 1.0000 H+ + 1.0000 HCO3- 
+#        CO +1.0000 H2O +0.5000 O2  =  + 1.0000 H+ + 1.0000 HCO3-
 #        log_k           38.6934
 #        -analytic -6.1217e+001 -3.1388e-002 1.5283e+004 2.3433e+001 2.3850e+002
 #       -Range:  0-300
 	CO = CO
-	log_k	-3.0068
-	-delta_H	-10.4349	kJ/mol	# Calculated enthalpy of reaction	CO(g)
+	log_k -3.0068
+	-delta_H -10.4349 kJ/mol # Calculated enthalpy of reaction CO(g)
 #	Enthalpy of formation:	-26.416 kcal/mol
-	-analytic   -8.0849e+000    9.2114e-003    0.0000e+000    0.0000e+000    2.0813e+005
+	-analytic -8.0849e+0 9.2114e-3 0e+0 0e+0 2.0813e+5
 #       -Range:  0-300
 
 CO2(g)
-        CO2 +1.0000 H2O  =  + 1.0000 H+ + 1.0000 HCO3-   
-        log_k           -7.8136
-	-delta_H	-10.5855	kJ/mol	# Calculated enthalpy of reaction	CO2(g)
+        CO2 + H2O = H+ + HCO3-
+        log_k -7.8136
+	-delta_H -10.5855 kJ/mol # Calculated enthalpy of reaction CO2(g)
 #	Enthalpy of formation:	-94.051 kcal/mol
-        -analytic -8.5938e+001 -3.0431e-002 2.0702e+003 3.2427e+001 3.2328e+001
+        -analytic -8.5938e+1 -3.0431e-2 2.0702e+3 3.2427e+1 3.2328e+1
 #       -Range:  0-300
 
 Ca(g)
-        Ca +2.0000 H+ +0.5000 O2  =  + 1.0000 Ca++ + 1.0000 H2O 
-        log_k           165.0778
-	-delta_H	-1000.65	kJ/mol	# Calculated enthalpy of reaction	Ca(g)
+        Ca + 2 H+ + 0.5 O2 = Ca+2 + H2O
+        log_k 165.0778
+	-delta_H -1000.65 kJ/mol # Calculated enthalpy of reaction Ca(g)
 #	Enthalpy of formation:	177.8 kJ/mol
-        -analytic -7.3029e+000 -4.8208e-003 5.1822e+004 0.0000e+000 0.0000e+000
+        -analytic -7.3029e+0 -4.8208e-3 5.1822e+4 0e+0 0e+0
 #       -Range:  0-200
 
 Cd(g)
-        Cd +2.0000 H+ +0.5000 O2  =  + 1.0000 Cd++ + 1.0000 H2O 
-        log_k           70.1363
-	-delta_H	-467.469	kJ/mol	# Calculated enthalpy of reaction	Cd(g)
+        Cd + 2 H+ + 0.5 O2 = Cd+2 + H2O
+        log_k 70.1363
+	-delta_H -467.469 kJ/mol # Calculated enthalpy of reaction Cd(g)
 #	Enthalpy of formation:	111.8 kJ/mol
-        -analytic -9.8665e+000 -3.0921e-003 2.4126e+004 0.0000e+000 0.0000e+000
+        -analytic -9.8665e+0 -3.0921e-3 2.4126e+4 0e+0 0e+0
 #       -Range:  0-200
 
 Cl2(g)
-        Cl2 +1.0000 H2O  =  + 0.5000 O2 + 2.0000 Cl- + 2.0000 H+ 
-        log_k           3.0004
-	-delta_H	-54.3878	kJ/mol	# Calculated enthalpy of reaction	Cl2(g)
+        Cl2 + H2O = 0.5 O2 + 2 Cl- + 2 H+
+        log_k 3.0004
+	-delta_H -54.3878 kJ/mol # Calculated enthalpy of reaction Cl2(g)
 #	Enthalpy of formation:	0 kJ/mol
-        -analytic -1.9456e+001 -2.1491e-002 2.0652e+003 8.8629e+000 3.5076e+001
+        -analytic -1.9456e+1 -2.1491e-2 2.0652e+3 8.8629e+0 3.5076e+1
 #       -Range:  0-200
 
 Cs(g)
-        Cs +1.0000 H+ +0.2500 O2  =  + 0.5000 H2O + 1.0000 Cs+ 
-        log_k           81.2805
-	-delta_H	-474.413	kJ/mol	# Calculated enthalpy of reaction	Cs(g)
+        Cs + H+ + 0.25 O2 = 0.5 H2O + Cs+
+        log_k 81.2805
+	-delta_H -474.413 kJ/mol # Calculated enthalpy of reaction Cs(g)
 #	Enthalpy of formation:	76.5 kJ/mol
-        -analytic 4.1676e+001 9.1952e-003 2.3401e+004 -1.6824e+001 3.9736e+002
+        -analytic 4.1676e+1 9.1952e-3 2.3401e+4 -1.6824e+1 3.9736e+2
 #       -Range:  0-200
 
 Cu(g)
-        Cu +2.0000 H+ +0.5000 O2  =  + 1.0000 Cu++ + 1.0000 H2O 
-        log_k           83.6618
-	-delta_H	-551.483	kJ/mol	# Calculated enthalpy of reaction	Cu(g)
+        Cu + 2 H+ + 0.5 O2 = Cu+2 + H2O
+        log_k 83.6618
+	-delta_H -551.483 kJ/mol # Calculated enthalpy of reaction Cu(g)
 #	Enthalpy of formation:	337.4 kJ/mol
-        -analytic -1.1249e+001 -2.7585e-003 2.8541e+004 0.0000e+000 0.0000e+000
+        -analytic -1.1249e+1 -2.7585e-3 2.8541e+4 0e+0 0e+0
 #       -Range:  0-200
 
 F2(g)
-        F2 +1.0000 H2O  =  + 0.5000 O2 + 2.0000 F- + 2.0000 H+ 
-        log_k           55.7197
-	-delta_H	-390.924	kJ/mol	# Calculated enthalpy of reaction	F2(g)
+        F2 + H2O = 0.5 O2 + 2 F- + 2 H+
+        log_k 55.7197
+	-delta_H -390.924 kJ/mol # Calculated enthalpy of reaction F2(g)
 #	Enthalpy of formation:	0 kJ/mol
-        -analytic -3.2664e+001 -2.1035e-002 1.9974e+004 1.1174e+001 3.3920e+002
+        -analytic -3.2664e+1 -2.1035e-2 1.9974e+4 1.1174e+1 3.392e+2
 #       -Range:  0-200
 
 H2(g)
-#        H2 +0.5000 O2  =  + 1.0000 H2O     
+#        H2 +0.5000 O2  =  + 1.0000 H2O
 #        log_k           43.0016
 #        -analytic -1.1609e+001 -3.7580e-003 1.5068e+004 2.4198e+000 -7.0997e+004
 #       -Range:  0-300
 	H2 = H2
-	log_k	-3.1050
-	-delta_H	-4.184	kJ/mol	# Calculated enthalpy of reaction	H2(g)
+	log_k -3.105
+	-delta_H -4.184 kJ/mol # Calculated enthalpy of reaction H2(g)
 #	Enthalpy of formation:	0 kcal/mol
-	-analytic   -9.3114e+000    4.6473e-003   -4.9335e+001    1.4341e+000    1.2815e+005
+	-analytic -9.3114e+0 4.6473e-3 -4.9335e+1 1.4341e+0 1.2815e+5
 #	-Range:	0-300
 
 H2O(g)
-        H2O  =  + 1.0000 H2O       
-        log_k           1.5854
-	-delta_H	-43.4383	kJ/mol	# Calculated enthalpy of reaction	H2O(g)
+        H2O = H2O
+        log_k 1.5854
+	-delta_H -43.4383 kJ/mol # Calculated enthalpy of reaction H2O(g)
 #	Enthalpy of formation:	-57.935 kcal/mol
-        -analytic -1.4782e+001 1.0752e-003 2.7519e+003 2.7548e+000 4.2945e+001
+        -analytic -1.4782e+1 1.0752e-3 2.7519e+3 2.7548e+0 4.2945e+1
 #       -Range:  0-300
 
 H2S(g)
-        H2S  =  + 1.0000 H+ + 1.0000 HS-     
-        log_k           -7.9759
-	-delta_H	4.5229	kJ/mol	# Calculated enthalpy of reaction	H2S(g)
+        H2S = H+ + HS-
+        log_k -7.9759
+	-delta_H 4.5229 kJ/mol # Calculated enthalpy of reaction H2S(g)
 #	Enthalpy of formation:	-4.931 kcal/mol
-        -analytic -9.7354e+001 -3.1576e-002 1.8285e+003 3.7440e+001 2.8560e+001
+        -analytic -9.7354e+1 -3.1576e-2 1.8285e+3 3.744e+1 2.856e+1
 #       -Range:  0-300
 
 HBr(g)
-        HBr  =  + 1.0000 Br- + 1.0000 H+     
-        log_k           8.8815
-	-delta_H	-85.2134	kJ/mol	# Calculated enthalpy of reaction	HBr(g)
+        HBr = Br- + H+
+        log_k 8.8815
+	-delta_H -85.2134 kJ/mol # Calculated enthalpy of reaction HBr(g)
 #	Enthalpy of formation:	-36.29 kJ/mol
-        -analytic 8.1303e+000 -6.6641e-003 3.3951e+003 -3.4973e+000 5.7651e+001
+        -analytic 8.1303e+0 -6.6641e-3 3.3951e+3 -3.4973e+0 5.7651e+1
 #       -Range:  0-200
 
 HCl(g)
-        HCl  =  + 1.0000 Cl- + 1.0000 H+     
-        log_k           6.3055
-	-delta_H	-74.7697	kJ/mol	# Calculated enthalpy of reaction	HCl(g)
+        HCl = Cl- + H+
+        log_k 6.3055
+	-delta_H -74.7697 kJ/mol # Calculated enthalpy of reaction HCl(g)
 #	Enthalpy of formation:	-92.31 kJ/mol
-        -analytic -2.8144e-001 -8.6776e-003 3.0668e+003 -4.5105e-001 5.2078e+001
+        -analytic -2.8144e-1 -8.6776e-3 3.0668e+3 -4.5105e-1 5.2078e+1
 #       -Range:  0-200
 
 HF(g)
-        HF  =  + 1.0000 F- + 1.0000 H+     
-        log_k           1.1126
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Hf(g)
+        HF = F- + H+
+        log_k 1.1126
+	-delta_H 0 # Not possible to calculate enthalpy of reaction Hf(g)
 #	Enthalpy of formation:	619.234 kJ/mol
-        -analytic -8.5783e+000 -8.8440e-003 2.6279e+003 1.4180e+000 4.4628e+001
+        -analytic -8.5783e+0 -8.844e-3 2.6279e+3 1.418e+0 4.4628e+1
 #       -Range:  0-200
 
 HI(g)
-        HI  =  + 1.0000 H+ + 1.0000 I-     
-        log_k           9.3944
-	-delta_H	-83.4024	kJ/mol	# Calculated enthalpy of reaction	HI(g)
+        HI = H+ + I-
+        log_k 9.3944
+	-delta_H -83.4024 kJ/mol # Calculated enthalpy of reaction HI(g)
 #	Enthalpy of formation:	26.5 kJ/mol
-        -analytic 5.8250e-003 -8.7146e-003 3.5728e+003 0.0000e+000 0.0000e+000
+        -analytic 5.825e-3 -8.7146e-3 3.5728e+3 0e+0 0e+0
 #       -Range:  0-200
 
 He(g)
-        He  =  + 1.0000 He       
-        log_k           -3.4143
-	-delta_H	-0.6276	kJ/mol	# Calculated enthalpy of reaction	He(g)
+        He = He
+        log_k -3.4143
+	-delta_H -0.6276 kJ/mol # Calculated enthalpy of reaction He(g)
 #	Enthalpy of formation:	0 kcal/mol
-        -analytic -1.3402e+001 4.6358e-003 1.8295e+002 2.8070e+000 9.3373e+004
+        -analytic -1.3402e+1 4.6358e-3 1.8295e+2 2.807e+0 9.3373e+4
 #       -Range:  0-300
 
 Hf(g)
-        Hf +4.0000 H+ +1.0000 O2  =  + 1.0000 Hf++++ + 2.0000 H2O 
-        log_k           290.9782
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Hf(g)
+        Hf + 4 H+ + O2 = Hf+4 + 2 H2O
+        log_k 290.9782
+	-delta_H 0 # Not possible to calculate enthalpy of reaction Hf(g)
 #	Enthalpy of formation:	0 kJ/mol
 
 Hg(g)
-        Hg +2.0000 H+ +0.5000 O2  =  + 1.0000 H2O + 1.0000 Hg++ 
-        log_k           19.7290
-	-delta_H	-170.988	kJ/mol	# Calculated enthalpy of reaction	Hg(g)
+        Hg + 2 H+ + 0.5 O2 = H2O + Hg+2
+        log_k 19.729
+	-delta_H -170.988 kJ/mol # Calculated enthalpy of reaction Hg(g)
 #	Enthalpy of formation:	61.38 kJ/mol
-        -analytic -1.6232e+001 -3.2863e-003 8.9831e+003 2.7505e+000 1.5255e+002
+        -analytic -1.6232e+1 -3.2863e-3 8.9831e+3 2.7505e+0 1.5255e+2
 #       -Range:  0-200
 
 I2(g)
-        I2 +1.0000 H2O  =  + 0.5000 O2 + 2.0000 H+ + 2.0000 I- 
-        log_k           -21.4231
-	-delta_H	103.547	kJ/mol	# Calculated enthalpy of reaction	I2(g)
+        I2 + H2O = 0.5 O2 + 2 H+ + 2 I-
+        log_k -21.4231
+	-delta_H 103.547 kJ/mol # Calculated enthalpy of reaction I2(g)
 #	Enthalpy of formation:	62.42 kJ/mol
-        -analytic -2.0271e+001 -2.1890e-002 -6.0267e+003 1.0339e+001 -1.0233e+002
+        -analytic -2.0271e+1 -2.189e-2 -6.0267e+3 1.0339e+1 -1.0233e+2
 #       -Range:  0-200
 
 K(g)
-        K +1.0000 H+ +0.2500 O2  =  + 0.5000 H2O + 1.0000 K+ 
-        log_k           81.5815
-	-delta_H	-481.055	kJ/mol	# Calculated enthalpy of reaction	K(g)
+        K + H+ + 0.25 O2 = 0.5 H2O + K+
+        log_k 81.5815
+	-delta_H -481.055 kJ/mol # Calculated enthalpy of reaction K(g)
 #	Enthalpy of formation:	89 kJ/mol
-        -analytic 1.0278e+001 3.0700e-003 2.4729e+004 -5.0763e+000 4.1994e+002
+        -analytic 1.0278e+1 3.07e-3 2.4729e+4 -5.0763e+0 4.1994e+2
 #       -Range:  0-200
 
 Kr(g)
-        Kr  =  + 1.0000 Kr       
-        log_k           -2.6051
-	-delta_H	-15.2716	kJ/mol	# Calculated enthalpy of reaction	Kr(g)
+        Kr = Kr
+        log_k -2.6051
+	-delta_H -15.2716 kJ/mol # Calculated enthalpy of reaction Kr(g)
 #	Enthalpy of formation:	0 kcal/mol
-        -analytic -2.1251e+001 4.8308e-003 4.2971e+002 5.3591e+000 2.2304e+005
+        -analytic -2.1251e+1 4.8308e-3 4.2971e+2 5.3591e+0 2.2304e+5
 #       -Range:  0-300
 
 Li(g)
-        Li +1.0000 H+ +0.2500 O2  =  + 0.5000 H2O + 1.0000 Li+ 
-        log_k           94.9423
-	-delta_H	-577.639	kJ/mol	# Calculated enthalpy of reaction	Li(g)
+        Li + H+ + 0.25 O2 = 0.5 H2O + Li+
+        log_k 94.9423
+	-delta_H -577.639 kJ/mol # Calculated enthalpy of reaction Li(g)
 #	Enthalpy of formation:	159.3 kJ/mol
-        -analytic -2.5692e+001 -1.4385e-003 3.0936e+004 6.9899e+000 5.2535e+002
+        -analytic -2.5692e+1 -1.4385e-3 3.0936e+4 6.9899e+0 5.2535e+2
 #       -Range:  0-200
 
 Mg(g)
-        Mg +2.0000 H+ +0.5000 O2  =  + 1.0000 H2O + 1.0000 Mg++ 
-        log_k           142.2494
-	-delta_H	-892.831	kJ/mol	# Calculated enthalpy of reaction	Mg(g)
+        Mg + 2 H+ + 0.5 O2 = H2O + Mg+2
+        log_k 142.2494
+	-delta_H -892.831 kJ/mol # Calculated enthalpy of reaction Mg(g)
 #	Enthalpy of formation:	147.1 kJ/mol
-        -analytic -1.3470e+000 -7.7402e-004 4.5992e+004 -4.2207e+000 7.8101e+002
+        -analytic -1.347e+0 -7.7402e-4 4.5992e+4 -4.2207e+0 7.8101e+2
 #       -Range:  0-200
 
 N2(g)
-#        N2 +3.0000 H2O  =  + 1.5000 O2 + 2.0000 NH3   
+#        N2 +3.0000 H2O  =  + 1.5000 O2 + 2.0000 NH3
 #        log_k           -119.6473
 #        -analytic 2.4168e+001 1.6489e-002 -3.6869e+004 -1.1181e+001 2.3178e+005
 #       -Range:  0-300
 	N2 = N2
-	log_k 		-3.1864 
-	-delta_H	-10.4391	kJ/mol	# Calculated enthalpy of reaction	N2(g)
+	log_k -3.1864
+	-delta_H -10.4391 kJ/mol # Calculated enthalpy of reaction N2(g)
 #	Enthalpy of formation:	0 kcal/mol
-        -analytic -7.6452e+000    7.9606e-003    0.0000e+000    0.0000e+000    1.8604e+005
+        -analytic -7.6452e+0 7.9606e-3 0e+0 0e+0 1.8604e+5
 #       -Range:  0-300
 NH3(g)
-        NH3  =  + 1.0000 NH3       
-        log_k           1.7966
-	-delta_H	-35.2251	kJ/mol	# Calculated enthalpy of reaction	NH3(g)
+        NH3 = NH3
+        log_k 1.7966
+	-delta_H -35.2251 kJ/mol # Calculated enthalpy of reaction NH3(g)
 #	Enthalpy of formation:	-11.021 kcal/mol
-        -analytic -1.8758e+001 3.3670e-004 2.5113e+003 4.8619e+000 3.9192e+001
+        -analytic -1.8758e+1 3.367e-4 2.5113e+3 4.8619e+0 3.9192e+1
 #       -Range:  0-300
 
 NO(g)
-        NO +0.5000 H2O +0.2500 O2  =  + 1.0000 H+ + 1.0000 NO2- 
-        log_k           0.7554
-	-delta_H	-48.8884	kJ/mol	# Calculated enthalpy of reaction	NO(g)
+        NO + 0.5 H2O + 0.25 O2 = H+ + NO2-
+        log_k 0.7554
+	-delta_H -48.8884 kJ/mol # Calculated enthalpy of reaction NO(g)
 #	Enthalpy of formation:	90.241 kJ/mol
-        -analytic 8.2147e+000 -1.2708e-001 -6.0593e+003 2.0504e+001 -9.4551e+001
+        -analytic 8.2147e+0 -1.2708e-1 -6.0593e+3 2.0504e+1 -9.4551e+1
 #       -Range:  0-300
 
 NO2(g)
-        NO2 +0.5000 H2O +0.2500 O2  =  + 1.0000 H+ + 1.0000 NO3- 
-        log_k           8.3673
-	-delta_H	-94.0124	kJ/mol	# Calculated enthalpy of reaction	NO2(g)
+        NO2 + 0.5 H2O + 0.25 O2 = H+ + NO3-
+        log_k 8.3673
+	-delta_H -94.0124 kJ/mol # Calculated enthalpy of reaction NO2(g)
 #	Enthalpy of formation:	33.154 kJ/mol
-        -analytic 9.4389e+001 -2.7511e-001 -1.6783e+004 2.1127e+001 -2.6191e+002
+        -analytic 9.4389e+1 -2.7511e-1 -1.6783e+4 2.1127e+1 -2.6191e+2
 #       -Range:  0-300
 
 Na(g)
-        Na +1.0000 H+ +0.2500 O2  =  + 0.5000 H2O + 1.0000 Na+ 
-        log_k           80.8640
-	-delta_H	-487.685	kJ/mol	# Calculated enthalpy of reaction	Na(g)
+        Na + H+ + 0.25 O2 = 0.5 H2O + Na+
+        log_k 80.864
+	-delta_H -487.685 kJ/mol # Calculated enthalpy of reaction Na(g)
 #	Enthalpy of formation:	107.5 kJ/mol
-        -analytic -6.0156e+000 2.4712e-003 2.5682e+004 0.0000e+000 0.0000e+000
+        -analytic -6.0156e+0 2.4712e-3 2.5682e+4 0e+0 0e+0
 #       -Range:  0-200
 
 Ne(g)
-        Ne  =  + 1.0000 Ne       
-        log_k           -3.3462
-	-delta_H	-3.64008	kJ/mol	# Calculated enthalpy of reaction	Ne(g)
+        Ne = Ne
+        log_k -3.3462
+	-delta_H -3.64008 kJ/mol # Calculated enthalpy of reaction Ne(g)
 #	Enthalpy of formation:	0 kcal/mol
-        -analytic -6.5169e+000 6.3991e-003 0.0000e+000 0.0000e+000 1.1271e+005
+        -analytic -6.5169e+0 6.3991e-3 0e+0 0e+0 1.1271e+5
 #       -Range:  0-300
 
 O2(g)
-        O2  =  + 1.0000 O2       
-        log_k           -2.8983
-	-delta_H	-12.1336	kJ/mol	# Calculated enthalpy of reaction	O2(g)
+        O2 = O2
+        log_k -2.8983
+	-delta_H -12.1336 kJ/mol # Calculated enthalpy of reaction O2(g)
 #	Enthalpy of formation:	0 kcal/mol
-        -analytic -7.5001e+000 7.8981e-003 0.0000e+000 0.0000e+000 2.0027e+005
+        -analytic -7.5001e+0 7.8981e-3 0e+0 0e+0 2.0027e+5
 #       -Range:  0-300
 
 Pb(g)
-        Pb +2.0000 H+ +0.5000 O2  =  + 1.0000 H2O + 1.0000 Pb++ 
-        log_k           75.6090
-	-delta_H	-474.051	kJ/mol	# Calculated enthalpy of reaction	Pb(g)
+        Pb + 2 H+ + 0.5 O2 = H2O + Pb+2
+        log_k 75.609
+	-delta_H -474.051 kJ/mol # Calculated enthalpy of reaction Pb(g)
 #	Enthalpy of formation:	195.2 kJ/mol
-        -analytic 2.5752e+001 2.1307e-003 2.3397e+004 -1.1825e+001 3.9730e+002
+        -analytic 2.5752e+1 2.1307e-3 2.3397e+4 -1.1825e+1 3.973e+2
 #       -Range:  0-200
 
 Rb(g)
-        Rb +1.0000 H+ +0.2500 O2  =  + 0.5000 H2O + 1.0000 Rb+ 
-        log_k           80.4976
-	-delta_H	-471.909	kJ/mol	# Calculated enthalpy of reaction	Rb(g)
+        Rb + H+ + 0.25 O2 = 0.5 H2O + Rb+
+        log_k 80.4976
+	-delta_H -471.909 kJ/mol # Calculated enthalpy of reaction Rb(g)
 #	Enthalpy of formation:	80.9 kJ/mol
-        -analytic 2.6839e+001 5.9775e-003 2.3720e+004 -1.1189e+001 4.0279e+002
+        -analytic 2.6839e+1 5.9775e-3 2.372e+4 -1.1189e+1 4.0279e+2
 #       -Range:  0-200
 
 Rn(g)
-        Rn  =  + 1.0000 Rn       
-        log_k           -2.0451
-	-delta_H	-20.92	kJ/mol	# Calculated enthalpy of reaction	Rn(g)
+        Rn = Rn
+        log_k -2.0451
+	-delta_H -20.92 kJ/mol # Calculated enthalpy of reaction Rn(g)
 #	Enthalpy of formation:	0 kcal/mol
-        -analytic -3.0258e+001 4.9893e-003 1.4118e+002 8.8798e+000 3.8095e+005
+        -analytic -3.0258e+1 4.9893e-3 1.4118e+2 8.8798e+0 3.8095e+5
 #       -Range:  0-300
 
 RuCl3(g)
-        RuCl3  =  + 1.0000 Ru+++ + 3.0000 Cl-     
-        log_k           41.5503
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	RuCl3(g)
+        RuCl3 = Ru+3 + 3 Cl-
+        log_k 41.5503
+	-delta_H 0 # Not possible to calculate enthalpy of reaction RuCl3(g)
 #	Enthalpy of formation:	16.84 kJ/mol
 
 RuO3(g)
-        RuO3 +1.0000 H2O  =  + 1.0000 RuO4-- + 2.0000 H+   
-        log_k           2.3859
-	-delta_H	-100.369	kJ/mol	# Calculated enthalpy of reaction	RuO3(g)
+        RuO3 + H2O = RuO4-2 + 2 H+
+        log_k 2.3859
+	-delta_H -100.369 kJ/mol # Calculated enthalpy of reaction RuO3(g)
 #	Enthalpy of formation:	-70.868 kJ/mol
-        -analytic 1.1106e+002 1.7191e-002 6.8526e+002 -4.6922e+001 1.1598e+001
+        -analytic 1.1106e+2 1.7191e-2 6.8526e+2 -4.6922e+1 1.1598e+1
 #       -Range:  0-200
 
 S2(g)
-        S2 +2.0000 H2O  =  + 0.5000 SO4-- + 1.5000 HS- + 2.5000 H+ 
-        log_k           -7.1449
-	-delta_H	-35.656	kJ/mol	# Calculated enthalpy of reaction	S2(g)
+        S2 + 2 H2O = 0.5 SO4-2 + 1.5 HS- + 2.5 H+
+        log_k -7.1449
+	-delta_H -35.656 kJ/mol # Calculated enthalpy of reaction S2(g)
 #	Enthalpy of formation:	30.681 kcal/mol
-        -analytic -1.8815e+002 -7.7069e-002 4.8816e+003 7.5802e+001 7.6228e+001
+        -analytic -1.8815e+2 -7.7069e-2 4.8816e+3 7.5802e+1 7.6228e+1
 #       -Range:  0-300
 
 SO2(g)
 	SO2 = SO2
-	log_k	0.1700
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	SO2(g)
+	log_k 0.17
+	-delta_H 0 # Not possible to calculate enthalpy of reaction SO2(g)
 #	Enthalpy of formation:	0 kcal/mol
-	-analytic   -2.0205e+001    2.8861e-003    1.4862e+003    5.2958e+000    1.2721e+005
+	-analytic -2.0205e+1 2.8861e-3 1.4862e+3 5.2958e+0 1.2721e+5
 #       -Range:  0-300
 
 Si(g)
-        Si +1.0000 O2  =  + 1.0000 SiO2     
-        log_k           219.9509
-	-delta_H	-1315.57	kJ/mol	# Calculated enthalpy of reaction	Si(g)
+        Si + O2 = SiO2
+        log_k 219.9509
+	-delta_H -1315.57 kJ/mol # Calculated enthalpy of reaction Si(g)
 #	Enthalpy of formation:	450 kJ/mol
-        -analytic 4.1998e+002 8.0113e-002 5.4468e+004 -1.6433e+002 9.2480e+002
+        -analytic 4.1998e+2 8.0113e-2 5.4468e+4 -1.6433e+2 9.248e+2
 #       -Range:  0-200
 
 SiF4(g)
-        SiF4 +2.0000 H2O  =  + 1.0000 SiO2 + 4.0000 F- + 4.0000 H+ 
-        log_k           -15.1931
-	-delta_H	-32.4123	kJ/mol	# Calculated enthalpy of reaction	SiF4(g)
+        SiF4 + 2 H2O = SiO2 + 4 F- + 4 H+
+        log_k -15.1931
+	-delta_H -32.4123 kJ/mol # Calculated enthalpy of reaction SiF4(g)
 #	Enthalpy of formation:	-1615 kJ/mol
-        -analytic 3.4941e+002 3.3668e-002 -1.2780e+004 -1.3410e+002 -2.1714e+002
+        -analytic 3.4941e+2 3.3668e-2 -1.278e+4 -1.341e+2 -2.1714e+2
 #       -Range:  0-200
 
 Sn(g)
-        Sn +2.0000 H+ +0.5000 O2  =  + 1.0000 H2O + 1.0000 Sn++ 
-        log_k           94.5019
-	-delta_H	-589.758	kJ/mol	# Calculated enthalpy of reaction	Sn(g)
+        Sn + 2 H+ + 0.5 O2 = H2O + Sn+2
+        log_k 94.5019
+	-delta_H -589.758 kJ/mol # Calculated enthalpy of reaction Sn(g)
 #	Enthalpy of formation:	301.2 kJ/mol
-        -analytic 1.4875e+001 -5.6877e-005 2.9728e+004 -8.1131e+000 5.0482e+002
+        -analytic 1.4875e+1 -5.6877e-5 2.9728e+4 -8.1131e+0 5.0482e+2
 #       -Range:  0-200
 
 Tc2O7(g)
-        Tc2O7 +1.0000 H2O  =  + 2.0000 H+ + 2.0000 TcO4-   
-        log_k           21.3593
-	-delta_H	-158.131	kJ/mol	# Calculated enthalpy of reaction	Tc2O7(g)
+        Tc2O7 + H2O = 2 H+ + 2 TcO4-
+        log_k 21.3593
+	-delta_H -158.131 kJ/mol # Calculated enthalpy of reaction Tc2O7(g)
 #	Enthalpy of formation:	-988.569 kJ/mol
-        -analytic 7.4140e+001 1.5668e-002 5.6360e+003 -3.0860e+001 9.5682e+001
+        -analytic 7.414e+1 1.5668e-2 5.636e+3 -3.086e+1 9.5682e+1
 #       -Range:  0-200
 
 Th(g)
-        Th +4.0000 H+ +1.0000 O2  =  + 1.0000 Th++++ + 2.0000 H2O 
-        log_k           307.8413
-	-delta_H	-1930.56	kJ/mol	# Calculated enthalpy of reaction	Th(g)
+        Th + 4 H+ + O2 = Th+4 + 2 H2O
+        log_k 307.8413
+	-delta_H -1930.56 kJ/mol # Calculated enthalpy of reaction Th(g)
 #	Enthalpy of formation:	602 kJ/mol
-        -analytic 1.8496e+001 2.7318e-003 9.8807e+004 -1.7332e+001 1.6779e+003
+        -analytic 1.8496e+1 2.7318e-3 9.8807e+4 -1.7332e+1 1.6779e+3
 #       -Range:  0-200
 
 Ti(g)
-        Ti +2.0000 H2O +1.0000 O2  =  + 1.0000 Ti(OH)4   
-        log_k           224.3510
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Ti(g)
+        Ti + 2 H2O + O2 = Ti(OH)4
+        log_k 224.351
+	-delta_H 0 # Not possible to calculate enthalpy of reaction Ti(g)
 #	Enthalpy of formation:	473 kJ/mol
 
 TiBr4(g)
-        TiBr4 +4.0000 H2O  =  + 1.0000 Ti(OH)4 + 4.0000 Br- + 4.0000 H+ 
-        log_k           36.6695
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	TiBr4(g)
+        TiBr4 + 4 H2O = Ti(OH)4 + 4 Br- + 4 H+
+        log_k 36.6695
+	-delta_H 0 # Not possible to calculate enthalpy of reaction TiBr4(g)
 #	Enthalpy of formation:	-549.339 kJ/mol
 
 TiCl4(g)
-        TiCl4 +4.0000 H2O  =  + 1.0000 Ti(OH)4 + 4.0000 Cl- + 4.0000 H+ 
-        log_k           28.0518
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	TiCl4(g)
+        TiCl4 + 4 H2O = Ti(OH)4 + 4 Cl- + 4 H+
+        log_k 28.0518
+	-delta_H 0 # Not possible to calculate enthalpy of reaction TiCl4(g)
 #	Enthalpy of formation:	-763.2 kJ/mol
 
 TiO(g)
-        TiO +2.0000 H2O +0.5000 O2  =  + 1.0000 Ti(OH)4   
-        log_k           145.5711
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	TiO(g)
+        TiO + 2 H2O + 0.5 O2 = Ti(OH)4
+        log_k 145.5711
+	-delta_H 0 # Not possible to calculate enthalpy of reaction TiO(g)
 #	Enthalpy of formation:	17.144 kJ/mol
 
 U(g)
-        U +2.0000 H+ +1.5000 O2  =  + 1.0000 H2O + 1.0000 UO2++ 
-        log_k           298.3441
-	-delta_H	-1819.64	kJ/mol	# Calculated enthalpy of reaction	U(g)
+        U + 2 H+ + 1.5 O2 = H2O + UO2+2
+        log_k 298.3441
+	-delta_H -1819.64 kJ/mol # Calculated enthalpy of reaction U(g)
 #	Enthalpy of formation:	533 kJ/mol
-        -analytic 3.7536e+001 -6.3804e-003 9.2048e+004 -1.8614e+001 1.4363e+003
+        -analytic 3.7536e+1 -6.3804e-3 9.2048e+4 -1.8614e+1 1.4363e+3
 #       -Range:  0-300
 
 U2Cl10(g)
-        U2Cl10 +4.0000 H2O  =  + 2.0000 UO2+ + 8.0000 H+ + 10.0000 Cl- 
-        log_k           82.7621
-	-delta_H	-609.798	kJ/mol	# Calculated enthalpy of reaction	U2Cl10(g)
+        U2Cl10 + 4 H2O = 2 UO2+ + 8 H+ + 10 Cl-
+        log_k 82.7621
+	-delta_H -609.798 kJ/mol # Calculated enthalpy of reaction U2Cl10(g)
 #	Enthalpy of formation:	-1967.9 kJ/mol
-        -analytic -7.5513e+002 -3.0070e-001 4.5824e+004 3.1267e+002 7.1526e+002
+        -analytic -7.5513e+2 -3.007e-1 4.5824e+4 3.1267e+2 7.1526e+2
 #       -Range:  0-300
 
 U2Cl8(g)
-        U2Cl8  =  + 2.0000 U++++ + 8.0000 Cl-     
-        log_k           82.4059
-	-delta_H	-769.437	kJ/mol	# Calculated enthalpy of reaction	U2Cl8(g)
+        U2Cl8 = 2 U+4 + 8 Cl-
+        log_k 82.4059
+	-delta_H -769.437 kJ/mol # Calculated enthalpy of reaction U2Cl8(g)
 #	Enthalpy of formation:	-1749.6 kJ/mol
-        -analytic -7.4441e+002 -2.6943e-001 5.4358e+004 2.9287e+002 8.4843e+002
+        -analytic -7.4441e+2 -2.6943e-1 5.4358e+4 2.9287e+2 8.4843e+2
 #       -Range:  0-300
 
 U2F10(g)
-        U2F10 +4.0000 H2O  =  + 2.0000 UO2+ + 8.0000 H+ + 10.0000 F- 
-        log_k           -12.2888
-	-delta_H	-239.377	kJ/mol	# Calculated enthalpy of reaction	U2F10(g)
+        U2F10 + 4 H2O = 2 UO2+ + 8 H+ + 10 F-
+        log_k -12.2888
+	-delta_H -239.377 kJ/mol # Calculated enthalpy of reaction U2F10(g)
 #	Enthalpy of formation:	-4021 kJ/mol
-        -analytic -9.1542e+002 -3.2040e-001 3.1047e+004 3.6143e+002 4.8473e+002
+        -analytic -9.1542e+2 -3.204e-1 3.1047e+4 3.6143e+2 4.8473e+2
 #       -Range:  0-300
 
 UBr(g)
-        UBr +1.0000 O2  =  + 1.0000 Br- + 1.0000 UO2+   
-        log_k           224.8412
-	-delta_H	-1381.5	kJ/mol	# Calculated enthalpy of reaction	UBr(g)
+        UBr + O2 = Br- + UO2+
+        log_k 224.8412
+	-delta_H -1381.5 kJ/mol # Calculated enthalpy of reaction UBr(g)
 #	Enthalpy of formation:	247 kJ/mol
-        -analytic -3.1193e+002 -6.3059e-002 8.7633e+004 1.1032e+002 -1.0104e+006
+        -analytic -3.1193e+2 -6.3059e-2 8.7633e+4 1.1032e+2 -1.0104e+6
 #       -Range:  0-300
 
 UBr2(g)
-        UBr2 +1.0000 O2  =  + 1.0000 UO2++ + 2.0000 Br-   
-        log_k           192.6278
-	-delta_H	-1218.87	kJ/mol	# Calculated enthalpy of reaction	UBr2(g)
+        UBr2 + O2 = UO2+2 + 2 Br-
+        log_k 192.6278
+	-delta_H -1218.87 kJ/mol # Calculated enthalpy of reaction UBr2(g)
 #	Enthalpy of formation:	-31 kJ/mol
-        -analytic -1.2277e+002 -6.4613e-002 6.4196e+004 4.8209e+001 1.0018e+003
+        -analytic -1.2277e+2 -6.4613e-2 6.4196e+4 4.8209e+1 1.0018e+3
 #       -Range:  0-300
 
 UBr3(g)
-        UBr3  =  + 1.0000 U+++ + 3.0000 Br-     
-        log_k           67.8918
-	-delta_H	-489.61	kJ/mol	# Calculated enthalpy of reaction	UBr3(g)
+        UBr3 = U+3 + 3 Br-
+        log_k 67.8918
+	-delta_H -489.61 kJ/mol # Calculated enthalpy of reaction UBr3(g)
 #	Enthalpy of formation:	-364 kJ/mol
-        -analytic -2.5784e+002 -9.7583e-002 3.0225e+004 1.0240e+002 4.7171e+002
+        -analytic -2.5784e+2 -9.7583e-2 3.0225e+4 1.024e+2 4.7171e+2
 #       -Range:  0-300
 
 UBr4(g)
-        UBr4  =  + 1.0000 U++++ + 4.0000 Br-     
-        log_k           54.2926
-	-delta_H	-467.113	kJ/mol	# Calculated enthalpy of reaction	UBr4(g)
+        UBr4 = U+4 + 4 Br-
+        log_k 54.2926
+	-delta_H -467.113 kJ/mol # Calculated enthalpy of reaction UBr4(g)
 #	Enthalpy of formation:	-610.1 kJ/mol
-        -analytic -3.5205e+002 -1.2867e-001 3.0898e+004 1.3781e+002 4.8223e+002
+        -analytic -3.5205e+2 -1.2867e-1 3.0898e+4 1.3781e+2 4.8223e+2
 #       -Range:  0-300
 
 UBr5(g)
-        UBr5 +2.0000 H2O  =  + 1.0000 UO2+ + 4.0000 H+ + 5.0000 Br- 
-        log_k           61.4272
-	-delta_H	-423.222	kJ/mol	# Calculated enthalpy of reaction	UBr5(g)
+        UBr5 + 2 H2O = UO2+ + 4 H+ + 5 Br-
+        log_k 61.4272
+	-delta_H -423.222 kJ/mol # Calculated enthalpy of reaction UBr5(g)
 #	Enthalpy of formation:	-637.745 kJ/mol
-        -analytic -3.4693e+002 -1.4298e-001 2.8151e+004 1.4406e+002 4.3938e+002
+        -analytic -3.4693e+2 -1.4298e-1 2.8151e+4 1.4406e+2 4.3938e+2
 #       -Range:  0-300
 
 UCl(g)
-        UCl +1.0000 O2  =  + 1.0000 Cl- + 1.0000 UO2+   
-        log_k           221.7887
-	-delta_H	-1368.27	kJ/mol	# Calculated enthalpy of reaction	UCl(g)
+        UCl + O2 = Cl- + UO2+
+        log_k 221.7887
+	-delta_H -1368.27 kJ/mol # Calculated enthalpy of reaction UCl(g)
 #	Enthalpy of formation:	188.2 kJ/mol
-        -analytic -4.1941e+001 -2.7879e-002 7.0800e+004 1.3954e+001 1.1048e+003
+        -analytic -4.1941e+1 -2.7879e-2 7.08e+4 1.3954e+1 1.1048e+3
 #       -Range:  0-300
 
 UCl2(g)
-        UCl2 +1.0000 O2  =  + 1.0000 UO2++ + 2.0000 Cl-   
-        log_k           183.7912
-	-delta_H	-1178.03	kJ/mol	# Calculated enthalpy of reaction	UCl2(g)
+        UCl2 + O2 = UO2+2 + 2 Cl-
+        log_k 183.7912
+	-delta_H -1178.03 kJ/mol # Calculated enthalpy of reaction UCl2(g)
 #	Enthalpy of formation:	-163 kJ/mol
-        -analytic -1.3677e+002 -6.7829e-002 6.2413e+004 5.3100e+001 9.7394e+002
+        -analytic -1.3677e+2 -6.7829e-2 6.2413e+4 5.31e+1 9.7394e+2
 #       -Range:  0-300
 
 UCl3(g)
-        UCl3  =  + 1.0000 U+++ + 3.0000 Cl-     
-        log_k           58.6335
-	-delta_H	-453.239	kJ/mol	# Calculated enthalpy of reaction	UCl3(g)
+        UCl3 = U+3 + 3 Cl-
+        log_k 58.6335
+	-delta_H -453.239 kJ/mol # Calculated enthalpy of reaction UCl3(g)
 #	Enthalpy of formation:	-537.1 kJ/mol
-        -analytic -2.7942e+002 -1.0243e-001 2.8859e+004 1.0982e+002 4.5040e+002
+        -analytic -2.7942e+2 -1.0243e-1 2.8859e+4 1.0982e+2 4.504e+2
 #       -Range:  0-300
 
 UCl4(g)
-        UCl4  =  + 1.0000 U++++ + 4.0000 Cl-     
-        log_k           46.3988
-	-delta_H	-441.419	kJ/mol	# Calculated enthalpy of reaction	UCl4(g)
+        UCl4 = U+4 + 4 Cl-
+        log_k 46.3988
+	-delta_H -441.419 kJ/mol # Calculated enthalpy of reaction UCl4(g)
 #	Enthalpy of formation:	-818.1 kJ/mol
-        -analytic -3.7971e+002 -1.3504e-001 3.0243e+004 1.4746e+002 4.7202e+002
+        -analytic -3.7971e+2 -1.3504e-1 3.0243e+4 1.4746e+2 4.7202e+2
 #       -Range:  0-300
 
 UCl5(g)
-        UCl5 +2.0000 H2O  =  + 1.0000 UO2+ + 4.0000 H+ + 5.0000 Cl- 
-        log_k           54.5311
-	-delta_H	-406.349	kJ/mol	# Calculated enthalpy of reaction	UCl5(g)
+        UCl5 + 2 H2O = UO2+ + 4 H+ + 5 Cl-
+        log_k 54.5311
+	-delta_H -406.349 kJ/mol # Calculated enthalpy of reaction UCl5(g)
 #	Enthalpy of formation:	-882.5 kJ/mol
-        -analytic -3.8234e+002 -1.5109e-001 2.8170e+004 1.5654e+002 4.3968e+002
+        -analytic -3.8234e+2 -1.5109e-1 2.817e+4 1.5654e+2 4.3968e+2
 #       -Range:  0-300
 
 UCl6(g)
-        UCl6 +2.0000 H2O  =  + 1.0000 UO2++ + 4.0000 H+ + 6.0000 Cl- 
-        log_k           63.4791
-	-delta_H	-462.301	kJ/mol	# Calculated enthalpy of reaction	UCl6(g)
+        UCl6 + 2 H2O = UO2+2 + 4 H+ + 6 Cl-
+        log_k 63.4791
+	-delta_H -462.301 kJ/mol # Calculated enthalpy of reaction UCl6(g)
 #	Enthalpy of formation:	-987.5 kJ/mol
-        -analytic -4.7128e+002 -1.9133e-001 3.2528e+004 1.9503e+002 5.0771e+002
+        -analytic -4.7128e+2 -1.9133e-1 3.2528e+4 1.9503e+2 5.0771e+2
 #       -Range:  0-300
 
 UF(g)
-        UF +1.0000 O2  =  + 1.0000 F- + 1.0000 UO2+   
-        log_k           206.2684
-	-delta_H	-1296.34	kJ/mol	# Calculated enthalpy of reaction	UF(g)
+        UF + O2 = F- + UO2+
+        log_k 206.2684
+	-delta_H -1296.34 kJ/mol # Calculated enthalpy of reaction UF(g)
 #	Enthalpy of formation:	-52 kJ/mol
-        -analytic -6.1248e+001 -3.0360e-002 6.7619e+004 2.0095e+001 1.0551e+003
+        -analytic -6.1248e+1 -3.036e-2 6.7619e+4 2.0095e+1 1.0551e+3
 #       -Range:  0-300
 
 UF2(g)
-        UF2 +1.0000 O2  =  + 1.0000 UO2++ + 2.0000 F-   
-        log_k           172.3563
-	-delta_H	-1147.56	kJ/mol	# Calculated enthalpy of reaction	UF2(g)
+        UF2 + O2 = UO2+2 + 2 F-
+        log_k 172.3563
+	-delta_H -1147.56 kJ/mol # Calculated enthalpy of reaction UF2(g)
 #	Enthalpy of formation:	-530 kJ/mol
-        -analytic -4.3462e+002 -1.0881e-001 7.6778e+004 1.5835e+002 -8.8536e+005
+        -analytic -4.3462e+2 -1.0881e-1 7.6778e+4 1.5835e+2 -8.8536e+5
 #       -Range:  0-300
 
 UF3(g)
-        UF3  =  + 1.0000 U+++ + 3.0000 F-     
-        log_k           47.2334
-	-delta_H	-440.943	kJ/mol	# Calculated enthalpy of reaction	UF3(g)
+        UF3 = U+3 + 3 F-
+        log_k 47.2334
+	-delta_H -440.943 kJ/mol # Calculated enthalpy of reaction UF3(g)
 #	Enthalpy of formation:	-1054.2 kJ/mol
-        -analytic -3.3058e+002 -1.0866e-001 2.9694e+004 1.2551e+002 4.6344e+002
+        -analytic -3.3058e+2 -1.0866e-1 2.9694e+4 1.2551e+2 4.6344e+2
 #       -Range:  0-300
 
 UF4(g)
-        UF4  =  + 1.0000 U++++ + 4.0000 F-     
-        log_k           14.5980
-	-delta_H	-331.39	kJ/mol	# Calculated enthalpy of reaction	UF4(g)
+        UF4 = U+4 + 4 F-
+        log_k 14.598
+	-delta_H -331.39 kJ/mol # Calculated enthalpy of reaction UF4(g)
 #	Enthalpy of formation:	-1601.2 kJ/mol
-        -analytic -4.4692e+002 -1.4314e-001 2.6427e+004 1.6791e+002 4.1250e+002
+        -analytic -4.4692e+2 -1.4314e-1 2.6427e+4 1.6791e+2 4.125e+2
 #       -Range:  0-300
 
 UF5(g)
-        UF5 +2.0000 H2O  =  + 1.0000 UO2+ + 4.0000 H+ + 5.0000 F- 
-        log_k           6.3801
-	-delta_H	-220.188	kJ/mol	# Calculated enthalpy of reaction	UF5(g)
+        UF5 + 2 H2O = UO2+ + 4 H+ + 5 F-
+        log_k 6.3801
+	-delta_H -220.188 kJ/mol # Calculated enthalpy of reaction UF5(g)
 #	Enthalpy of formation:	-1910 kJ/mol
-        -analytic -4.6981e+002 -1.6177e-001 2.0986e+004 1.8345e+002 3.2760e+002
+        -analytic -4.6981e+2 -1.6177e-1 2.0986e+4 1.8345e+2 3.276e+2
 #       -Range:  0-300
 
 UF6(g)
-        UF6 +2.0000 H2O  =  + 1.0000 UO2++ + 4.0000 H+ + 6.0000 F- 
-        log_k           18.2536
-	-delta_H	-310.809	kJ/mol	# Calculated enthalpy of reaction	UF6(g)
+        UF6 + 2 H2O = UO2+2 + 4 H+ + 6 F-
+        log_k 18.2536
+	-delta_H -310.809 kJ/mol # Calculated enthalpy of reaction UF6(g)
 #	Enthalpy of formation:	-2148.6 kJ/mol
-        -analytic -5.7661e+002 -2.0409e-001 2.7680e+004 2.2743e+002 4.3209e+002
+        -analytic -5.7661e+2 -2.0409e-1 2.768e+4 2.2743e+2 4.3209e+2
 #       -Range:  0-300
 
 UI(g)
-        UI +1.0000 O2  =  + 1.0000 I- + 1.0000 UO2+   
-        log_k           230.8161
-	-delta_H	-1410.9	kJ/mol	# Calculated enthalpy of reaction	UI(g)
+        UI + O2 = I- + UO2+
+        log_k 230.8161
+	-delta_H -1410.9 kJ/mol # Calculated enthalpy of reaction UI(g)
 #	Enthalpy of formation:	341 kJ/mol
-        -analytic -3.5819e+001 -2.6631e-002 7.2899e+004 1.2133e+001 1.1375e+003
+        -analytic -3.5819e+1 -2.6631e-2 7.2899e+4 1.2133e+1 1.1375e+3
 #       -Range:  0-300
 
 UI2(g)
-        UI2 +1.0000 O2  =  + 1.0000 UO2++ + 2.0000 I-   
-        log_k           194.5395
-	-delta_H	-1220.67	kJ/mol	# Calculated enthalpy of reaction	UI2(g)
+        UI2 + O2 = UO2+2 + 2 I-
+        log_k 194.5395
+	-delta_H -1220.67 kJ/mol # Calculated enthalpy of reaction UI2(g)
 #	Enthalpy of formation:	100 kJ/mol
-        -analytic -3.3543e+002 -9.5116e-002 7.6218e+004 1.2543e+002 -6.8683e+005
+        -analytic -3.3543e+2 -9.5116e-2 7.6218e+4 1.2543e+2 -6.8683e+5
 #       -Range:  0-300
 
 UI3(g)
-        UI3  =  + 1.0000 U+++ + 3.0000 I-     
-        log_k           75.6033
-	-delta_H	-519.807	kJ/mol	# Calculated enthalpy of reaction	UI3(g)
+        UI3 = U+3 + 3 I-
+        log_k 75.6033
+	-delta_H -519.807 kJ/mol # Calculated enthalpy of reaction UI3(g)
 #	Enthalpy of formation:	-140 kJ/mol
-        -analytic -2.6095e+002 -9.8782e-002 3.1972e+004 1.0456e+002 4.9897e+002
+        -analytic -2.6095e+2 -9.8782e-2 3.1972e+4 1.0456e+2 4.9897e+2
 #       -Range:  0-300
 
 UI4(g)
-        UI4  =  + 1.0000 U++++ + 4.0000 I-     
-        log_k           64.3272
-	-delta_H	-510.01	kJ/mol	# Calculated enthalpy of reaction	UI4(g)
+        UI4 = U+4 + 4 I-
+        log_k 64.3272
+	-delta_H -510.01 kJ/mol # Calculated enthalpy of reaction UI4(g)
 #	Enthalpy of formation:	-308.8 kJ/mol
-        -analytic -3.5645e+002 -1.3022e-001 3.3347e+004 1.4051e+002 5.2046e+002
+        -analytic -3.5645e+2 -1.3022e-1 3.3347e+4 1.4051e+2 5.2046e+2
 #       -Range:  0-300
 
 UO(g)
-        UO +2.0000 H+ +1.0000 O2  =  + 1.0000 H2O + 1.0000 UO2++ 
-        log_k           211.6585
-	-delta_H	-1323.2	kJ/mol	# Calculated enthalpy of reaction	UO(g)
+        UO + 2 H+ + O2 = H2O + UO2+2
+        log_k 211.6585
+	-delta_H -1323.2 kJ/mol # Calculated enthalpy of reaction UO(g)
 #	Enthalpy of formation:	30.5 kJ/mol
-        -analytic -1.8007e+002 -3.1985e-002 7.8469e+004 5.8892e+001 -6.8071e+005
+        -analytic -1.8007e+2 -3.1985e-2 7.8469e+4 5.8892e+1 -6.8071e+5
 #       -Range:  0-300
 
 UO2(g)
-        UO2 +2.0000 H+ +0.5000 O2  =  + 1.0000 H2O + 1.0000 UO2++ 
-        log_k           125.6027
-	-delta_H	-820.972	kJ/mol	# Calculated enthalpy of reaction	UO2(g)
+        UO2 + 2 H+ + 0.5 O2 = H2O + UO2+2
+        log_k 125.6027
+	-delta_H -820.972 kJ/mol # Calculated enthalpy of reaction UO2(g)
 #	Enthalpy of formation:	-477.8 kJ/mol
-        -analytic -5.2789e+000 -3.5754e-003 4.2074e+004 -3.7117e+000 6.5653e+002
+        -analytic -5.2789e+0 -3.5754e-3 4.2074e+4 -3.7117e+0 6.5653e+2
 #       -Range:  0-300
 
 UO2Cl2(g)
-        UO2Cl2  =  + 1.0000 UO2++ + 2.0000 Cl-     
-        log_k           47.9630
-	-delta_H	-381.559	kJ/mol	# Calculated enthalpy of reaction	UO2Cl2(g)
+        UO2Cl2 = UO2+2 + 2 Cl-
+        log_k 47.963
+	-delta_H -381.559 kJ/mol # Calculated enthalpy of reaction UO2Cl2(g)
 #	Enthalpy of formation:	-971.6 kJ/mol
-        -analytic -1.8035e+002 -6.5574e-002 2.3064e+004 6.8894e+001 3.5994e+002
+        -analytic -1.8035e+2 -6.5574e-2 2.3064e+4 6.8894e+1 3.5994e+2
 #       -Range:  0-300
 
 UO2F2(g)
-        UO2F2  =  + 1.0000 UO2++ + 2.0000 F-     
-        log_k           34.6675
-	-delta_H	-337.195	kJ/mol	# Calculated enthalpy of reaction	UO2F2(g)
+        UO2F2 = UO2+2 + 2 F-
+        log_k 34.6675
+	-delta_H -337.195 kJ/mol # Calculated enthalpy of reaction UO2F2(g)
 #	Enthalpy of formation:	-1352.5 kJ/mol
-        -analytic -2.1498e+002 -6.9882e-002 2.1774e+004 7.9780e+001 3.3983e+002
+        -analytic -2.1498e+2 -6.9882e-2 2.1774e+4 7.978e+1 3.3983e+2
 #       -Range:  0-300
 
 UO3(g)
-        UO3 +2.0000 H+  =  + 1.0000 H2O + 1.0000 UO2++   
-        log_k           70.9480
-	-delta_H	-505.638	kJ/mol	# Calculated enthalpy of reaction	UO3(g)
+        UO3 + 2 H+ = H2O + UO2+2
+        log_k 70.948
+	-delta_H -505.638 kJ/mol # Calculated enthalpy of reaction UO3(g)
 #	Enthalpy of formation:	-799.2 kJ/mol
-        -analytic -3.2820e+001 -2.6807e-003 2.6914e+004 5.7767e+000 4.1997e+002
+        -analytic -3.282e+1 -2.6807e-3 2.6914e+4 5.7767e+0 4.1997e+2
 #       -Range:  0-300
 
 UOF4(g)
-        UOF4 +1.0000 H2O  =  + 1.0000 UO2++ + 2.0000 H+ + 4.0000 F- 
-        log_k           24.2848
-	-delta_H	-312.552	kJ/mol	# Calculated enthalpy of reaction	UOF4(g)
+        UOF4 + H2O = UO2+2 + 2 H+ + 4 F-
+        log_k 24.2848
+	-delta_H -312.552 kJ/mol # Calculated enthalpy of reaction UOF4(g)
 #	Enthalpy of formation:	-1762 kJ/mol
-        -analytic -3.9592e+002 -1.3699e-001 2.4127e+004 1.5359e+002 3.7660e+002
+        -analytic -3.9592e+2 -1.3699e-1 2.4127e+4 1.5359e+2 3.766e+2
 #       -Range:  0-300
 
 Xe(g)
-        Xe  =  + 1.0000 Xe       
-        log_k           -2.3640
-	-delta_H	-18.8698	kJ/mol	# Calculated enthalpy of reaction	Xe(g)
+        Xe = Xe
+        log_k -2.364
+	-delta_H -18.8698 kJ/mol # Calculated enthalpy of reaction Xe(g)
 #	Enthalpy of formation:	0 kcal/mol
-        -analytic -2.0636e+001 5.1389e-003 2.0490e+002 5.1913e+000 2.8556e+005
+        -analytic -2.0636e+1 5.1389e-3 2.049e+2 5.1913e+0 2.8556e+5
 #       -Range:  0-300
 
 Zn(g)
-        Zn +2.0000 H+ +0.5000 O2  =  + 1.0000 H2O + 1.0000 Zn++ 
-        log_k           85.4140
-	-delta_H	-563.557	kJ/mol	# Calculated enthalpy of reaction	Zn(g)
+        Zn + 2 H+ + 0.5 O2 = H2O + Zn+2
+        log_k 85.414
+	-delta_H -563.557 kJ/mol # Calculated enthalpy of reaction Zn(g)
 #	Enthalpy of formation:	130.4 kJ/mol
-        -analytic -1.0898e+001 -3.9871e-003 2.9068e+004 0.0000e+000 0.0000e+000
+        -analytic -1.0898e+1 -3.9871e-3 2.9068e+4 0e+0 0e+0
 #       -Range:  0-200
 
 Zr(g)
-        Zr +4.0000 H+ +1.0000 O2  =  + 1.0000 Zr++++ + 2.0000 H2O 
-        log_k           277.1324
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Zr(g)
+        Zr + 4 H+ + O2 = Zr+4 + 2 H2O
+        log_k 277.1324
+	-delta_H 0 # Not possible to calculate enthalpy of reaction Zr(g)
 #	Enthalpy of formation:	608.948 kJ/mol
 
 ZrF4(g)
-        ZrF4  =  + 1.0000 Zr++++ + 4.0000 F-     
-        log_k           142.9515
-	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	ZrF4(g)
+        ZrF4 = Zr+4 + 4 F-
+        log_k 142.9515
+	-delta_H 0 # Not possible to calculate enthalpy of reaction ZrF4(g)
 #	Enthalpy of formation:	-858.24 kJ/mol
 
 EXCHANGE_MASTER_SPECIES
-        X       X-
+        X X-
 EXCHANGE_SPECIES
         X- = X-
-        log_k           0.0
+        log_k 0
 
         Na+ + X- = NaX
-        log_k   0.0
-        -llnl_gamma  4.0     
+        log_k 0
+        -llnl_gamma 4
 
         K+ + X- = KX
-        log_k   0.7
-        -llnl_gamma  3.0
-        delta_h  -4.3   # Jardine & Sparks, 1984
+        log_k 0.7
+        -llnl_gamma 3
+        delta_h -4.3 # Jardine & Sparks, 1984
 
         Li+ + X- = LiX
-        log_k   -0.08
-        -llnl_gamma  6.0     
-        delta_h  1.4    # Merriam & Thomas, 1956
+        log_k -0.08
+        -llnl_gamma 6
+        delta_h 1.4 # Merriam & Thomas, 1956
 
         NH4+ + X- = NH4X
-        log_k   0.6
-        -llnl_gamma  2.5     
-        delta_h  -2.4   # Laudelout et al., 1968
+        log_k 0.6
+        -llnl_gamma 2.5
+        delta_h -2.4 # Laudelout et al., 1968
 
-        Ca+2 + 2X- = CaX2
-        log_k   0.8
-        -llnl_gamma  6.0     
-        delta_h  7.2    # Van Bladel & Gheyl, 1980
+        Ca+2 + 2 X- = CaX2
+        log_k 0.8
+        -llnl_gamma 6
+        delta_h 7.2 # Van Bladel & Gheyl, 1980
 
-        Mg+2 + 2X- = MgX2
-        log_k   0.6
-        -llnl_gamma  8.0
-        delta_h  7.4    # Laudelout et al., 1968
+        Mg+2 + 2 X- = MgX2
+        log_k 0.6
+        -llnl_gamma 8
+        delta_h 7.4 # Laudelout et al., 1968
 
-        Sr+2 + 2X- = SrX2
-        log_k   0.91
-        -llnl_gamma  5.0
-        delta_h  5.5    # Laudelout et al., 1968
+        Sr+2 + 2 X- = SrX2
+        log_k 0.91
+        -llnl_gamma 5
+        delta_h 5.5 # Laudelout et al., 1968
 
-        Ba+2 + 2X- = BaX2
-        log_k   0.91
-        -llnl_gamma  5.0     
-        delta_h  4.5    # Laudelout et al., 1968
+        Ba+2 + 2 X- = BaX2
+        log_k 0.91
+        -llnl_gamma 5
+        delta_h 4.5 # Laudelout et al., 1968
 
-        Mn+2 + 2X- = MnX2
-        log_k   0.52
-        -llnl_gamma  6.0     
+        Mn+2 + 2 X- = MnX2
+        log_k 0.52
+        -llnl_gamma 6
 
-        Fe+2 + 2X- = FeX2
-        log_k   0.44
-        -llnl_gamma  6.0     
+        Fe+2 + 2 X- = FeX2
+        log_k 0.44
+        -llnl_gamma 6
 
-        Cu+2 + 2X- = CuX2
-        log_k   0.6
-        -llnl_gamma  6.0     
+        Cu+2 + 2 X- = CuX2
+        log_k 0.6
+        -llnl_gamma 6
 
-        Zn+2 + 2X- = ZnX2
-        log_k   0.8
-        -llnl_gamma  6.0     
+        Zn+2 + 2 X- = ZnX2
+        log_k 0.8
+        -llnl_gamma 6
 
-        Cd+2 + 2X- = CdX2
-        log_k   0.8
-        -llnl_gamma  5.0     
+        Cd+2 + 2 X- = CdX2
+        log_k 0.8
+        -llnl_gamma 5
 
-        Pb+2 + 2X- = PbX2
-        log_k   1.05
-        -llnl_gamma  4.5
+        Pb+2 + 2 X- = PbX2
+        log_k 1.05
+        -llnl_gamma 4.5
 
-        Al+3 + 3X- = AlX3
-        log_k   0.41
-        -llnl_gamma  9.0     
+        Al+3 + 3 X- = AlX3
+        log_k 0.41
+        -llnl_gamma 9
 
-        AlOH+2 + 2X- = AlOHX2
-        log_k   0.89
-        -llnl_gamma  4.5
+        AlOH+2 + 2 X- = AlOHX2
+        log_k 0.89
+        -llnl_gamma 4.5
 
 SURFACE_MASTER_SPECIES
-        Hfo_s  Hfo_sOH
-        Hfo_w  Hfo_wOH
+        Hfo_s Hfo_sOH
+        Hfo_w Hfo_wOH
 SURFACE_SPECIES
 #   All surface data from
 #   Dzombak and Morel, 1990
@@ -18884,24 +18888,24 @@ SURFACE_SPECIES
 #   strong binding site--Hfo_s,
 
         Hfo_sOH = Hfo_sOH
-        log_k  0.0
+        log_k 0
 
-        Hfo_sOH  + H+ = Hfo_sOH2+
-        log_k  7.29    # = pKa1,int
+        Hfo_sOH + H+ = Hfo_sOH2+
+        log_k 7.29 # = pKa1,int
 
         Hfo_sOH = Hfo_sO- + H+
-        log_k  -8.93   # = -pKa2,int
+        log_k -8.93 # = -pKa2,int
 
 #   weak binding site--Hfo_w
 
         Hfo_wOH = Hfo_wOH
-        log_k  0.0
+        log_k 0
 
-        Hfo_wOH  + H+ = Hfo_wOH2+
-        log_k  7.29    # = pKa1,int
+        Hfo_wOH + H+ = Hfo_wOH2+
+        log_k 7.29 # = pKa1,int
 
         Hfo_wOH = Hfo_wO- + H+
-        log_k  -8.93   # = -pKa2,int
+        log_k -8.93 # = -pKa2,int
 
 ###############################################
 #             CATIONS                         #
@@ -18911,52 +18915,52 @@ SURFACE_SPECIES
 #
 #   Calcium
         Hfo_sOH + Ca+2 = Hfo_sOHCa+2
-        log_k  4.97
+        log_k 4.97
 
         Hfo_wOH + Ca+2 = Hfo_wOCa+ + H+
         log_k -5.85
 #   Strontium
         Hfo_sOH + Sr+2 = Hfo_sOHSr+2
-        log_k  5.01
+        log_k 5.01
 
         Hfo_wOH + Sr+2 = Hfo_wOSr+ + H+
         log_k -6.58
 
-        Hfo_wOH + Sr+2 + H2O = Hfo_wOSrOH + 2H+
-        log_k -17.60
+        Hfo_wOH + Sr+2 + H2O = Hfo_wOSrOH + 2 H+
+        log_k -17.6
 #   Barium
         Hfo_sOH + Ba+2 = Hfo_sOHBa+2
-        log_k  5.46
+        log_k 5.46
 
         Hfo_wOH + Ba+2 = Hfo_wOBa+ + H+
-        log_k  -7.2                     # table 10.5
+        log_k -7.2 # table 10.5
 #
 #   Cations from table 10.2
 #
 #   Cadmium
         Hfo_sOH + Cd+2 = Hfo_sOCd+ + H+
-        log_k  0.47
+        log_k 0.47
 
         Hfo_wOH + Cd+2 = Hfo_wOCd+ + H+
-        log_k   -2.91
+        log_k -2.91
 #   Zinc
         Hfo_sOH + Zn+2 = Hfo_sOZn+ + H+
-        log_k  0.99
+        log_k 0.99
 
         Hfo_wOH + Zn+2 = Hfo_wOZn+ + H+
-        log_k   -1.99
+        log_k -1.99
 #   Copper
         Hfo_sOH + Cu+2 = Hfo_sOCu+ + H+
-        log_k  2.89
+        log_k 2.89
 
         Hfo_wOH + Cu+2 = Hfo_wOCu+ + H+
-        log_k  0.6                      # table 10.5
+        log_k 0.6 # table 10.5
 #   Lead
         Hfo_sOH + Pb+2 = Hfo_sOPb+ + H+
-        log_k  4.65
+        log_k 4.65
 
         Hfo_wOH + Pb+2 = Hfo_wOPb+ + H+
-        log_k  0.3                      # table 10.5
+        log_k 0.3 # table 10.5
 #
 #   Derived constants table 10.5
 #
@@ -18965,16 +18969,16 @@ SURFACE_SPECIES
         log_k -4.6
 #   Manganese
         Hfo_sOH + Mn+2 = Hfo_sOMn+ + H+
-        log_k  -0.4                     # table 10.5
+        log_k -0.4 # table 10.5
 
         Hfo_wOH + Mn+2 = Hfo_wOMn+ + H+
-        log_k -3.5                      # table 10.5
+        log_k -3.5 # table 10.5
 # Iron
         Hfo_sOH + Fe+2 = Hfo_sOFe+ + H+
-        log_k   0.7     # LFER using table 10.5
+        log_k 0.7 # LFER using table 10.5
 
         Hfo_wOH + Fe+2 = Hfo_wOFe+ + H+
-        log_k -2.5      # LFER using table 10.5
+        log_k -2.5 # LFER using table 10.5
 
 ###############################################
 #             ANIONS                          #
@@ -18983,44 +18987,44 @@ SURFACE_SPECIES
 #   Anions from table 10.6
 #
 #   Phosphate
-        Hfo_wOH + PO4-3 + 3H+ = Hfo_wH2PO4 + H2O
-        log_k   31.29
+        Hfo_wOH + PO4-3 + 3 H+ = Hfo_wH2PO4 + H2O
+        log_k 31.29
 
-        Hfo_wOH + PO4-3 + 2H+ = Hfo_wHPO4- + H2O
-        log_k   25.39
+        Hfo_wOH + PO4-3 + 2 H+ = Hfo_wHPO4- + H2O
+        log_k 25.39
 
         Hfo_wOH + PO4-3 + H+ = Hfo_wPO4-2 + H2O
-        log_k   17.72
+        log_k 17.72
 #
 #   Anions from table 10.7
 #
 #   Borate
         Hfo_wOH + B(OH)3 = Hfo_wH2BO3 + H2O
-        log_k   0.62
+        log_k 0.62
 #
 #   Anions from table 10.8
 #
 #   Sulfate
         Hfo_wOH + SO4-2 + H+ = Hfo_wSO4- + H2O
-        log_k   7.78
+        log_k 7.78
 
         Hfo_wOH + SO4-2 = Hfo_wOHSO4-2
-        log_k   0.79
+        log_k 0.79
 #
 #   Derived constants table 10.10
 #
         Hfo_wOH + F- + H+ = Hfo_wF + H2O
-        log_k   8.7
+        log_k 8.7
 
         Hfo_wOH + F- = Hfo_wOHF-
-        log_k   1.6
+        log_k 1.6
 #
 # Carbonate: Van Geen et al., 1994 reoptimized for HFO
 # 0.15 g HFO/L has 0.344 mM sites == 2 g of Van Geen's Goethite/L
 #
 #        Hfo_wOH + CO3-2 + H+ = Hfo_wCO3- + H2O
 #        log_k   12.56
-# 
+#
 #        Hfo_wOH + CO3-2 + 2H+= Hfo_wHCO3 + H2O
 #        log_k   20.62
 
@@ -19070,38 +19074,38 @@ RATES
 
 K-feldspar
  -start
-1   REM Sverdrup and Warfvinge, 1995, mol m^-2 s^-1
-2   REM PARM(1) = Specific area of Kspar m^2/mol Kspar
-3   REM PARM(2) = Adjusts lab rate to field rate
-4   REM temp corr: from A&P, p. 162. E (kJ/mol) / R / 2.303 = H in H*(1/T-1/281)
-5   REM K-Feldspar parameters
-10  DATA 11.7, 0.5, 4e-6, 0.4, 500e-6, 0.15, 14.5, 0.14, 0.15, 13.1, 0.3
-20  RESTORE 10
-30  READ pK_H, n_H, lim_Al, x_Al, lim_BC, x_BC, pK_H2O, z_Al, z_BC, pK_OH, o_OH
-40  DATA 3500, 2000, 2500, 2000
-50  RESTORE 40
-60  READ e_H, e_H2O, e_OH, e_CO2
-70  pk_CO2 = 13
-80  n_CO2 = 0.6
+1 REM Sverdrup and Warfvinge, 1995, mol m^-2 s^-1
+2 REM PARM(1) = Specific area of Kspar m^2/mol Kspar
+3 REM PARM(2) = Adjusts lab rate to field rate
+4 REM temp corr: from A&P, p. 162 E (kJ/mol) / R / 2.303 = H in H*(1/T-1/281)
+5 REM K-Feldspar parameters
+10 DATA 11.7, 0.5, 4e-6, 0.4, 500e-6, 0.15, 14.5, 0.14, 0.15, 13.1, 0.3
+20 RESTORE 10
+30 READ pK_H, n_H, lim_Al, x_Al, lim_BC, x_BC, pK_H2O, z_Al, z_BC, pK_OH, o_OH
+40 DATA 3500, 2000, 2500, 2000
+50 RESTORE 40
+60 READ e_H, e_H2O, e_OH, e_CO2
+70 pk_CO2 = 13
+80 n_CO2 = 0.6
 100 REM Generic rate follows
 110 dif_temp = 1/TK - 1/281
-120 BC       = ACT("Na+") + ACT("K+") + ACT("Mg+2") + ACT("Ca+2")
+120 BC = ACT("Na+") + ACT("K+") + ACT("Mg+2") + ACT("Ca+2")
 130 REM rate by H+
-140 pk_H     = pk_H + e_H * dif_temp
-150 rate_H   = 10^-pk_H * ACT("H+")^n_H / ((1 + ACT("Al+3") / lim_Al)^x_Al * (1 + BC / lim_BC)^x_BC)
+140 pk_H = pk_H + e_H * dif_temp
+150 rate_H = 10^-pk_H * ACT("H+")^n_H / ((1 + ACT("Al+3") / lim_Al)^x_Al * (1 + BC / lim_BC)^x_BC)
 160 REM rate by hydrolysis
-170 pk_H2O   = pk_H2O + e_H2O * dif_temp
+170 pk_H2O = pk_H2O + e_H2O * dif_temp
 180 rate_H2O = 10^-pk_H2O / ((1 + ACT("Al+3") / lim_Al)^z_Al * (1 + BC / lim_BC)^z_BC)
 190 REM rate by OH-
-200 pk_OH    = pk_OH + e_OH * dif_temp
-210 rate_OH  = 10^-pk_OH * ACT("OH-")^o_OH
+200 pk_OH = pk_OH + e_OH * dif_temp
+210 rate_OH = 10^-pk_OH * ACT("OH-")^o_OH
 220 REM rate by CO2
-230 pk_CO2   = pk_CO2 + e_CO2 * dif_temp
+230 pk_CO2 = pk_CO2 + e_CO2 * dif_temp
 240 rate_CO2 = 10^-pk_CO2 * (SR("CO2(g)"))^n_CO2
-250 rate     = rate_H + rate_H2O + rate_OH + rate_CO2
-260 area     = PARM(1) * M0 *(M/M0)^0.67
-270 rate     = PARM(2) * area * rate * (1-SR("K-feldspar"))
-280 moles    = rate * TIME
+250 rate = rate_H + rate_H2O + rate_OH + rate_CO2
+260 area = PARM(1) * M0 *(M/M0)^0.67
+270 rate = PARM(2) * area * rate * (1-SR("K-feldspar"))
+280 moles = rate * TIME
 290 SAVE moles
  -end
 
@@ -19145,38 +19149,38 @@ K-feldspar
 
 Albite
  -start
-1   REM Sverdrup and Warfvinge, 1995, mol m^-2 s^-1
-2   REM PARM(1) = Specific area of Albite m^2/mol Albite
-3   REM PARM(2) = Adjusts lab rate to field rate
-4   REM temp corr: from A&P, p. 162. E (kJ/mol) / R / 2.303 = H in H*(1/T-1/281)
-5   REM Albite parameters
-10  DATA 11.5, 0.5, 4e-6, 0.4, 500e-6, 0.2, 13.7, 0.14, 0.15, 11.8, 0.3
-20  RESTORE 10
-30  READ pK_H, n_H, lim_Al, x_Al, lim_BC, x_BC, pK_H2O, z_Al, z_BC, pK_OH, o_OH
-40  DATA 3500, 2000, 2500, 2000
-50  RESTORE 40
-60  READ e_H, e_H2O, e_OH, e_CO2
-70  pk_CO2 = 13
-80  n_CO2 = 0.6
+1 REM Sverdrup and Warfvinge, 1995, mol m^-2 s^-1
+2 REM PARM(1) = Specific area of Albite m^2/mol Albite
+3 REM PARM(2) = Adjusts lab rate to field rate
+4 REM temp corr: from A&P, p. 162 E (kJ/mol) / R / 2.303 = H in H*(1/T-1/281)
+5 REM Albite parameters
+10 DATA 11.5, 0.5, 4e-6, 0.4, 500e-6, 0.2, 13.7, 0.14, 0.15, 11.8, 0.3
+20 RESTORE 10
+30 READ pK_H, n_H, lim_Al, x_Al, lim_BC, x_BC, pK_H2O, z_Al, z_BC, pK_OH, o_OH
+40 DATA 3500, 2000, 2500, 2000
+50 RESTORE 40
+60 READ e_H, e_H2O, e_OH, e_CO2
+70 pk_CO2 = 13
+80 n_CO2 = 0.6
 100 REM Generic rate follows
 110 dif_temp = 1/TK - 1/281
-120 BC       = ACT("Na+") + ACT("K+") + ACT("Mg+2") + ACT("Ca+2")
+120 BC = ACT("Na+") + ACT("K+") + ACT("Mg+2") + ACT("Ca+2")
 130 REM rate by H+
-140 pk_H     = pk_H + e_H * dif_temp
-150 rate_H   = 10^-pk_H * ACT("H+")^n_H / ((1 + ACT("Al+3") / lim_Al)^x_Al * (1 + BC / lim_BC)^x_BC)
+140 pk_H = pk_H + e_H * dif_temp
+150 rate_H = 10^-pk_H * ACT("H+")^n_H / ((1 + ACT("Al+3") / lim_Al)^x_Al * (1 + BC / lim_BC)^x_BC)
 160 REM rate by hydrolysis
-170 pk_H2O   = pk_H2O + e_H2O * dif_temp
+170 pk_H2O = pk_H2O + e_H2O * dif_temp
 180 rate_H2O = 10^-pk_H2O / ((1 + ACT("Al+3") / lim_Al)^z_Al * (1 + BC / lim_BC)^z_BC)
 190 REM rate by OH-
-200 pk_OH    = pk_OH + e_OH * dif_temp
-210 rate_OH  = 10^-pk_OH * ACT("OH-")^o_OH
+200 pk_OH = pk_OH + e_OH * dif_temp
+210 rate_OH = 10^-pk_OH * ACT("OH-")^o_OH
 220 REM rate by CO2
-230 pk_CO2   = pk_CO2 + e_CO2 * dif_temp
+230 pk_CO2 = pk_CO2 + e_CO2 * dif_temp
 240 rate_CO2 = 10^-pk_CO2 * (SR("CO2(g)"))^n_CO2
-250 rate     = rate_H + rate_H2O + rate_OH + rate_CO2
-260 area     = PARM(1) * M0 *(M/M0)^0.67
-270 rate     = PARM(2) * area * rate * (1-SR("Albite"))
-280 moles    = rate * TIME
+250 rate = rate_H + rate_H2O + rate_OH + rate_CO2
+260 area = PARM(1) * M0 *(M/M0)^0.67
+270 rate = PARM(2) * area * rate * (1-SR("Albite"))
+280 moles = rate * TIME
 290 SAVE moles
  -end
 
@@ -19184,7 +19188,7 @@ Albite
 #Calcite
 ########
 # Example of KINETICS data block for calcite rate,
-#   in mmol/cm2/s, Plummer et al., 1978, AJS 278, 179; Appelo et al., AG 13, 257.
+#   in mmol/cm2/s, Plummer et al., 1978, AJS 278, 179; Appelo et al., AG 13, 257
 # KINETICS 1
 # Calcite
 # -tol   1e-8
@@ -19195,16 +19199,16 @@ Albite
 
 Calcite
    -start
-1   REM   PARM(1) = specific surface area of calcite, cm^2/mol calcite
-2   REM   PARM(2) = exponent for M/M0
+1 REM PARM(1) = specific surface area of calcite, cm^2/mol calcite
+2 REM PARM(2) = exponent for M/M0
 
-10  si_cc = SI("Calcite")
-20  IF (M <= 0  and si_cc < 0) THEN GOTO 200
-30  k1 = 10^(0.198 - 444.0 / TK )
-40  k2 = 10^(2.84 - 2177.0 /TK )
-50  IF TC <= 25 THEN k3 = 10^(-5.86 - 317.0 / TK)
-60  IF TC > 25 THEN k3 = 10^(-1.1 - 1737.0 / TK )
-80  IF M0 > 0 THEN area = PARM(1)*M0*(M/M0)^PARM(2) ELSE area = PARM(1)*M
+10 si_cc = SI("Calcite")
+20 IF (M <= 0 and si_cc < 0) THEN GOTO 200
+30 k1 = 10^(0.198 - 444 / TK )
+40 k2 = 10^(2.84 - 2177 /TK )
+50 IF TC <= 25 THEN k3 = 10^(-5.86 - 317 / TK)
+60 IF TC > 25 THEN k3 = 10^(-1.1 - 1737 / TK )
+80 IF M0 > 0 THEN area = PARM(1)*M0*(M/M0)^PARM(2) ELSE area = PARM(1)*M
 110 rate = area * (k1 * ACT("H+") + k2 * ACT("CO2") + k3 * ACT("H2O"))
 120 rate = rate * (1 - 10^(2/3*si_cc))
 130 moles = rate * 0.001 * TIME # convert from mmol to mol
@@ -19229,18 +19233,18 @@ Calcite
 #               -time 1 day in 10
 Pyrite
   -start
-1   REM        Williamson and Rimstidt, 1994
-2   REM        PARM(1) = log10(specific area), log10(m^2 per mole pyrite)
-3   REM        PARM(2) = exp for (M/M0)
-4   REM        PARM(3) = exp for O2
-5   REM        PARM(4) = exp for H+
+1 REM Williamson and Rimstidt, 1994
+2 REM PARM(1) = log10(specific area), log10(m^2 per mole pyrite)
+3 REM PARM(2) = exp for (M/M0)
+4 REM PARM(3) = exp for O2
+5 REM PARM(4) = exp for H+
 
-10  REM Dissolution in presence of DO
-20  if (M <= 0) THEN GOTO 200
-30  if (SI("Pyrite") >= 0) THEN GOTO 200
-40  log_rate = -8.19 + PARM(3)*LM("O2") + PARM(4)*LM("H+")
-50  log_area = PARM(1) + LOG10(M0) + PARM(2)*LOG10(M/M0)
-60  moles = 10^(log_area + log_rate) * TIME
+10 REM Dissolution in presence of DO
+20 if (M <= 0) THEN GOTO 200
+30 if (SI("Pyrite") >= 0) THEN GOTO 200
+40 log_rate = -8.19 + PARM(3)*LM("O2") + PARM(4)*LM("H+")
+50 log_area = PARM(1) + LOG10(M0) + PARM(2)*LOG10(M/M0)
+60 moles = 10^(log_area + log_rate) * TIME
 200 SAVE moles
   -end
 
@@ -19257,19 +19261,19 @@ Pyrite
 #               -time 30 year in 15
 Organic_C
  -start
-1   REM      Additive Monod kinetics for SOC (sediment organic carbon)
-2   REM      Electron acceptors: O2, NO3, and SO4
+1 REM Additive Monod kinetics for SOC (sediment organic carbon)
+2 REM Electron acceptors: O2, NO3, and SO4
 
-10  if (M <= 0) THEN GOTO 200
-20  mO2   = MOL("O2")
-30  mNO3  = TOT("N(5)")
-40  mSO4  = TOT("S(6)")
-50  k_O2  = 1.57e-9    # 1/sec
-60  k_NO3 = 1.67e-11   # 1/sec
-70  k_SO4 = 1.e-13     # 1/sec
-80  rate  = k_O2 * mO2/(2.94e-4 + mO2)
-90  rate  = rate + k_NO3 * mNO3/(1.55e-4 + mNO3)
-100 rate  = rate + k_SO4 * mSO4/(1.e-4 + mSO4)
+10 if (M <= 0) THEN GOTO 200
+20 mO2 = MOL("O2")
+30 mNO3 = TOT("N(5)")
+40 mSO4 = TOT("S(6)")
+50 k_O2 = 1.57e-9 # 1/sec
+60 k_NO3 = 1.67e-11 # 1/sec
+70 k_SO4 = 1.e-13 # 1/sec
+80 rate = k_O2 * mO2/(2.94e-4 + mO2)
+90 rate = rate + k_NO3 * mNO3/(1.55e-4 + mNO3)
+100 rate = rate + k_SO4 * mSO4/(1.e-4 + mSO4)
 110 moles = rate * M * (M/M0) * TIME
 200 SAVE moles
  -end
@@ -19290,14 +19294,14 @@ Organic_C
 #               -time 0.5 day in 10
 Pyrolusite
   -start
-10  if (M <= 0) THEN GOTO 200
-20  sr_pl = SR("Pyrolusite")
-30  if (sr_pl > 1) THEN GOTO 100
-40  REM sr_pl <= 1, undersaturated
-50  Fe_t = TOT("Fe(2)")
-60  if Fe_t < 1e-8 then goto 200
-70  moles = 6.98e-5 * Fe_t  * (M/M0)^0.67 * TIME * (1 - sr_pl)
-80  GOTO 200
+10 if (M <= 0) THEN GOTO 200
+20 sr_pl = SR("Pyrolusite")
+30 if (sr_pl > 1) THEN GOTO 100
+40 REM sr_pl <= 1, undersaturated
+50 Fe_t = TOT("Fe(2)")
+60 if Fe_t < 1e-8 then goto 200
+70 moles = 6.98e-5 * Fe_t * (M/M0)^0.67 * TIME * (1 - sr_pl)
+80 GOTO 200
 100 REM sr_pl > 1, supersaturated
 110 moles = 2e-3 * 6.98e-5 * (1 - sr_pl) * TIME
 200 SAVE moles * SOLN_VOL
diff --git a/minimum.dat b/minimum.dat
index 9234591c..6f9d3b05 100644
--- a/minimum.dat
+++ b/minimum.dat
@@ -1,66 +1,70 @@
+# File 1 = C:\GitPrograms\phreeqc3-1\database\minimum.dat, 19/11/2023  20:31, 66 lines, 2360 bytes, md5=7edb88ba80cce39d28c29b0da2e5527d
+# Created 17 May 2024 14:30:40
+# c:\3rdParty\lsp\lsp.exe  -f2 -k="asis" -ts "minimum.dat"
+
 SOLUTION_MASTER_SPECIES
-H		H+	-1.0	H		1.008
-H(0)		H2	0	H
-H(1)		H+	-1.0	0           1
-E		e-	0	0.0		0
-O		H2O	0	O		16.0
-O(0)		O2	0	O
-O(-2)		H2O	0	0
-C		CO3-2	2.0	HCO3		12.0111       60                12
-Ca          Ca+2            0        40.08             40.08
-Al          Al+3             0        27               27
-Si          H4SiO4             0      SiO2      28.0843
+H H+ -1 H 1.008
+H(0) H2 0 H
+H(1) H+ -1 0 1
+E e- 1 0 0
+O H2O 0 O 16
+O(0) O2 0 O
+O(-2) H2O 0 0
+C CO3-2 2 HCO3 12.0111
+Ca Ca+2 0 40.08 40.08
+Al Al+3 0 27 27
+Si H4SiO4 0 SiO2 28.0843
 SOLUTION_SPECIES
 H+ = H+
-	-gamma	9.0	0
-	-dw	9.31e-9  1000  0.46  1e-10 # The dw parameters are defined in ref. 3.
+	-gamma 9 0
+	-dw 9.31e-9 1000 0.46 1e-10 # The dw parameters are defined in ref. 3
 # Dw(TK) = 9.31e-9 * exp(1000 / TK - 1000 / 298.15) * viscos_0_25 / viscos_0_tc
 # Dw(I) = Dw(TK) * exp(-0.46 * DH_A * |z_H+| * I^0.5 / (1 + DH_B * I^0.5 * 1e-10 / (1 + I^0.75)))
 e- = e-
 H2O = H2O
 # H2O + 0.01e- = H2O-0.01; -log_k -9 # aids convergence
 Ca+2 = Ca+2
-	-gamma	5.0	0.1650
-	-dw	0.793e-9  97  3.4  24.6
-	-Vm  -0.3456  -7.252  6.149  -2.479  1.239  5  1.60  -57.1  -6.12e-3  1 # The apparent volume parameters are defined in ref. 1 & 2
+	-gamma 5 0.165
+	-dw 0.793e-9 97 3.4 24.6
+	-Vm -0.3456 -7.252 6.149 -2.479 1.239 5 1.6 -57.1 -6.12e-3 1 # The apparent volume parameters are defined in ref. 1 & 2
 Al+3 = Al+3
-	-gamma	9.0	0
-	-dw	 0.559e-9
-	-Vm   -2.28  -17.1  10.9  -2.07  2.87  9  0  0  5.5e-3  1 # ref. 2 and Barta and Hepler, 1986, Can. J.C. 64, 353.
+	-gamma 9 0
+	-dw 0.559e-9
+	-Vm -2.28 -17.1 10.9 -2.07 2.87 9 0 0 5.5e-3 1 # ref. 2 and Barta and Hepler, 1986, Can. J.C. 64, 353
 H4SiO4 = H4SiO4
-	-dw	 1.10e-9
-	-Vm  10.5  1.7  20  -2.7  0.1291 # supcrt + 2*H2O in a1
+	-dw 1.1e-9
+	-Vm 10.5 1.7 20 -2.7 0.1291 # supcrt  2*H2O in a1
 H2O = OH- + H+
-	-analytic  293.29227  0.1360833  -10576.913  -123.73158  0  -6.996455e-5
-	-gamma	3.5	0
-	-dw	 5.27e-9  548  0.52  1e-10
-	-Vm  -9.66  28.5  80.0 -22.9 1.89 0 1.09 0 0 1
+	-analytic 293.29227 0.1360833 -10576.913 -123.73158 0 -6.996455e-5
+	-gamma 3.5 0
+	-dw 5.27e-9 548 0.52 1e-10
+	-Vm -9.66 28.5 80 -22.9 1.89 0 1.09 0 0 1
 2 H2O = O2 + 4 H+ + 4 e-
-	-log_k	-86.08
+	-log_k -86.08
 	-delta_h 134.79 kcal
-	-dw	 2.35e-9
-	-Vm  5.7889  6.3536  3.2528  -3.0417  -0.3943 # supcrt
+	-dw 2.35e-9
+	-Vm 5.7889 6.3536 3.2528 -3.0417 -0.3943 # supcrt
 2 H+ + 2 e- = H2
-	-log_k	-3.15
+	-log_k -3.15
 	-delta_h -1.759 kcal
-	-dw	 5.13e-9
-	-Vm 6.52  0.78  0.12 # supcrt
+	-dw 5.13e-9
+	-Vm 6.52 0.78 0.12 # supcrt
 CO3-2 = CO3-2
-	-gamma	5.4	0
-        -dw	0.955e-9  28.9  14.3  98.1
-	-Vm  8.69  -10.2  -20.31  -0.131  4.65  0  3.75  0  -4.04e-2  0.678
+	-gamma 5.4 0
+        -dw 0.955e-9 28.9 14.3 98.1
+	-Vm 8.69 -10.2 -20.31 -0.131 4.65 0 3.75 0 -4.04e-2 0.678
 CO3-2 + H+ = HCO3-
-	-log_k	10.329
-	-delta_h -3.561	kcal
-	-analytic  107.8871  0.03252849  -5151.79  -38.92561  563713.9
-	-gamma	5.4      0
-	-dw	1.18e-9  -182  0.351  -4.94
-	-Vm  9.03  -7.03e-2  -13.38  0  2.05  0  0  128  0  0.8242
+	-log_k 10.329
+	-delta_h -3.561 kcal
+	-analytic 107.8871 0.03252849 -5151.79 -38.92561 563713.9
+	-gamma 5.4 0
+	-dw 1.18e-9 -182 0.351 -4.94
+	-Vm 9.03 -7.03e-2 -13.38 0 2.05 0 0 128 0 0.8242
 CO3-2 + 2 H+ = CO2 + H2O
-	-log_k	16.681
-	-delta_h -5.738	kcal
-	-analytic	464.1965	0.09344813	-26986.16	-165.75951	2248628.9
-	-dw	 1.92e-9  -120 # TK dependence from Cadogan et al. 2014, , JCED 59, 519
-	-Vm   7.29  0.92  2.07  -1.23  -1.60 # McBride et al. 2015, JCED 60, 171
+	-log_k 16.681
+	-delta_h -5.738 kcal
+	-analytic 464.1965 0.09344813 -26986.16 -165.75951 2248628.9
+	-dw 1.92e-9 -120 # TK dependence from Cadogan et al. 2014, , JCED 59, 519
+	-Vm 7.29 0.92 2.07 -1.23 -1.6 # McBride et al. 2015, JCED 60, 171
 	-gamma 0 0.066 # Rumpf et al. 1994, J. Sol. Chem. 23, 431
 END
diff --git a/minteq.dat b/minteq.dat
index d2c70653..2a356840 100644
--- a/minteq.dat
+++ b/minteq.dat
@@ -1,1834 +1,1838 @@
+# File 1 = C:\GitPrograms\phreeqc3-1\database\minteq.dat, 15/03/2024  15:27, 5650 lines, 159592 bytes, md5=4c6f21f3073c15690f089901794039db
+# Created 17 May 2024 14:30:40
+# c:\3rdParty\lsp\lsp.exe  -f2 -k="asis" -ts "minteq.dat"
+
 #  $Id: minteq.dat 11091 2016-04-21 15:20:05Z dlpark $
 SOLUTION_MASTER_SPECIES
 #######################################################
 #               essential definitions
 #######################################################
-Alkalinity	CO3-2		2.0     61.0173         61.0173
-E               e-		0       0               0
-H               H+		-1.     1.008           1.008
-H(0)            H2		0.0     1.008
-H(1)            H+		-1.     1.008
-O               H2O		0       16.00           16.00
-O(-2)           H2O		0       16.00           16.00
-O(0)            O2		0       16.00           16.00
+Alkalinity CO3-2 2 61.0173 61.0173
+E e- 1 0 0
+H H+ -1 1.008 1.008
+H(0) H2 0 1.008
+H(1) H+ -1 1.008
+O H2O 0 16 16
+O(-2) H2O 0 16 16
+O(0) O2 0 16 16
 #######################################################
-Ag              Ag+		0	107.868         107.868
-Al              Al+3		0	26.9815         26.9815
-As              H3AsO4		-1.0    74.9216         74.9216
-As(+3)          H3AsO3		0.0	74.9216
-As(+5)          H3AsO4		-1.0    74.9216
-B               H3BO3		0.0	10.81           10.81
-Ba              Ba+2		0	137.34          137.34
-Be              Be+2		0	9.0122          9.0122
-Br              Br-		0	79.904          79.904
-C               CO3-2		2.0     61.0173         12.0111
-C(+4)           CO3-2		2.0     61.0173
+Ag Ag+ 0 107.868 107.868
+Al Al+3 0 26.9815 26.9815
+As H3AsO4 -1 74.9216 74.9216
+As(+3) H3AsO3 0 74.9216
+As(+5) H3AsO4 -1 74.9216
+B H3BO3 0 10.81 10.81
+Ba Ba+2 0 137.34 137.34
+Be Be+2 0 9.0122 9.0122
+Br Br- 0 79.904 79.904
+C CO3-2 2 61.0173 12.0111
+C(+4) CO3-2 2 61.0173
 #C(-4)          CH4		0.0     16.042
-Cyanide		Cyanide-	0       26.018          26.018
-Cyanate		Cyanate-	0       42.017          42.017
+Cyanide Cyanide- 0 26.018 26.018
+Cyanate Cyanate- 0 42.017 42.017
 #DOM            DOM-2.8		0       0               0
 #ClIG2          ClIG2		0       0               0
-Ca              Ca+2		0       40.08           40.08
-Cd              Cd+2		0       112.399         112.399
-Cl              Cl-		0       35.453          35.453
-Cr              CrO4-2		1       51.996          51.996
-Cr(2)           Cr+2		0       51.996  
-Cr(3)		Cr(OH)2+	1       51.996  
-Cr(6)           CrO4-2		1       51.996  
-Cu              Cu+2		0       63.546          63.546
-Cu(1)           Cu+		0       63.546  
-Cu(2)           Cu+2		0       63.546  
-F               F-		0       18.9984         18.9984
-Fe              Fe+3		0.0     55.847          55.847
-Fe(+2)          Fe+2		0.0     55.847
-Fe(+3)          Fe+3		-2.0    55.847
-Hg              Hg(OH)2		0       200.59          200.59
-Hg(2)           Hg(OH)2		0       200.59
-Hg(1)           Hg2+2		0       200.59
-Hg(0)           Hg		0       200.59
-I               I-		0       126.904         126.904
-K               K+		0       39.102          39.102
-Li              Li+		0       6.939           6.939
-Mg              Mg+2		0       24.312          24.312
-Mn              Mn+3		0.0     54.938          54.938
-Mn(2)           Mn+2		0.0     54.938
-Mn(3)           Mn+3		0.0     54.938
-Mn(6)           MnO4-2		0.0     54.938
-Mn(7)           MnO4-		0.0     54.938
-N               NO3-		0.0     14.0067         14.0067
-N(-3)           NH4+		0.0     14.0067
+Ca Ca+2 0 40.08 40.08
+Cd Cd+2 0 112.399 112.399
+Cl Cl- 0 35.453 35.453
+Cr CrO4-2 1 51.996 51.996
+Cr(2) Cr+2 0 51.996
+Cr(3) Cr(OH)2+ 1 51.996
+Cr(6) CrO4-2 1 51.996
+Cu Cu+2 0 63.546 63.546
+Cu(1) Cu+ 0 63.546
+Cu(2) Cu+2 0 63.546
+F F- 0 18.9984 18.9984
+Fe Fe+3 0 55.847 55.847
+Fe(+2) Fe+2 0 55.847
+Fe(+3) Fe+3 -2 55.847
+Hg Hg(OH)2 0 200.59 200.59
+Hg(2) Hg(OH)2 0 200.59
+Hg(1) Hg2+2 0 200.59
+Hg(0) Hg 0 200.59
+I I- 0 126.904 126.904
+K K+ 0 39.102 39.102
+Li Li+ 0 6.939 6.939
+Mg Mg+2 0 24.312 24.312
+Mn Mn+3 0 54.938 54.938
+Mn(2) Mn+2 0 54.938
+Mn(3) Mn+3 0 54.938
+Mn(6) MnO4-2 0 54.938
+Mn(7) MnO4- 0 54.938
+N NO3- 0 14.0067 14.0067
+N(-3) NH4+ 0 14.0067
 #N(0)           N2		0.0     14.0067
-N(+3)           NO2-		0.0     14.0067
-N(+5)           NO3-		0.0     14.0067
-Na              Na+		0       22.9898         22.9898
-Ni              Ni+2		0       58.71           58.71
-P               PO4-3		2.0     30.9738         30.9738
-Pb              Pb+2		0       207.19          207.19
-Rb              Rb+		0       85.4699         85.4699
-S               SO4-2		0.0     96.0616         32.064
-S(-2)           HS-		1.0     32.064
-S(6)            SO4-2		0.0     96.0616
-Sb             Sb(OH)6-		0.      Sb              121.75
-Sb(3)           Sb(OH)3		0.      Sb
-Sb(5)          Sb(OH)6-		0       Sb
-Se              SeO4-2		0.0     78.96           78.96
-Se(-2)          HSe-		0.0     78.96
-Se(4)           SeO3-2		0.0     78.96
-Se(6)           SeO4-2		0.0     78.96
-Si              H4SiO4		0       96.1155         28.0843
-Sr              Sr+2		0       87.62           87.62
-Tl              Tl(OH)3		0       204.37          204.37
-Tl(1)           Tl+		0       204.37  
-Tl(3)           Tl(OH)3		0       204.37
-U               UO2+2		0.0     238.0290        238.0290
-U(3)            U+3		0.0     238.0290
-U(4)            U+4		0.0     238.0290
-U(5)            UO2+		0.0     238.0290
-U(6)            UO2+2		0.0     238.0290
-V               VO2+		-2.0    50.94           50.94
-V(2)            V+2		0       50.94   
-V(3)            V+3		-3.0    50.94   
-V(4)            VO+2		0       50.94
-V(5)            VO2+		-2.0    50.94
-Zn              Zn+2		0       65.37           65.37
-Benzoate                Benzoate-		0       121.12  121.12
-Para_acetate            Para_acetate-		1       134.14  134.14
-Isophthalate            Isophthalate-2		1       164.12  164.12
-Diethylamine            Diethylamine		0       73      73
-Nbutylamine             Nbutylamine		1       73      73
-Methylamine             Methylamine		1       31.018  31.018
-Dimethylamine           Dimethylamine		1       45.028  45.028
-Tributylphosphate       Tributylphosphate       0       265.97  265.97
-Hexylamine              Hexylamine		1       101     101
-Ethylenediamine         Ethylenediamine		2       60.12   60.12
-Npropylamine            Npropylamine		1       59.04   59.04
-Isopropylamine          Isopropylamine		1       59.04   59.04
-Trimethylamine          Trimethylamine		1       59.04   59.04
-Citrate                 Citrate-3		2       189.06  189.06
-Nta                     Nta-3			1       188.06  188.06
-Edta                    Edta-4			2       276     276
-Propanoate              Propanoate-		1       73.032  73.032
-Butanoate               Butanoate-		0       87.043  87.043
-Isobutyrate             Isobutyrate-		1       87.043  87.043
-Two_methylpyridine      Two_methylpyridine      1       94      94
-Three_methylpyridine    Three_methylpyridine    1       94      94
-Four_methylpyridine     Four_methylpyridine     1       94      94
-Formate                 Formate-		0       45.02   45.02
-Isovalerate             Isovalerate-		1       101.13  101.13
-Valerate                Valerate-		1       101.13  101.13
-Acetate                 Acetate-		1       59.05   59.05
-Tartrate                Tartrate-2		0       148.09  148.09
-Glycine                 Glycine-		1       74.07   74.07
-Salicylate              Salicylate-2		1       136.12  136.12
-Glutamate               Glutamate-2		1       145.13  145.13
-Phthalate               Phthalate-2		1       164.13  164.13
+N(+3) NO2- 0 14.0067
+N(+5) NO3- 0 14.0067
+Na Na+ 0 22.9898 22.9898
+Ni Ni+2 0 58.71 58.71
+P PO4-3 2 30.9738 30.9738
+Pb Pb+2 0 207.19 207.19
+Rb Rb+ 0 85.4699 85.4699
+S SO4-2 0 96.0616 32.064
+S(-2) HS- 1 32.064
+S(6) SO4-2 0 96.0616
+Sb Sb(OH)6- 0 Sb 121.75
+Sb(3) Sb(OH)3 0 Sb
+Sb(5) Sb(OH)6- 0 Sb
+Se SeO4-2 0 78.96 78.96
+Se(-2) HSe- 0 78.96
+Se(4) SeO3-2 0 78.96
+Se(6) SeO4-2 0 78.96
+Si H4SiO4 0 96.1155 28.0843
+Sr Sr+2 0 87.62 87.62
+Tl Tl(OH)3 0 204.37 204.37
+Tl(1) Tl+ 0 204.37
+Tl(3) Tl(OH)3 0 204.37
+U UO2+2 0 238.029 238.029
+U(3) U+3 0 238.029
+U(4) U+4 0 238.029
+U(5) UO2+ 0 238.029
+U(6) UO2+2 0 238.029
+V VO2+ -2 50.94 50.94
+V(2) V+2 0 50.94
+V(3) V+3 -3 50.94
+V(4) VO+2 0 50.94
+V(5) VO2+ -2 50.94
+Zn Zn+2 0 65.37 65.37
+Benzoate Benzoate- 0 121.12 121.12
+Para_acetate Para_acetate- 1 134.14 134.14
+Isophthalate Isophthalate-2 1 164.12 164.12
+Diethylamine Diethylamine 0 73 73
+Nbutylamine Nbutylamine 1 73 73
+Methylamine Methylamine 1 31.018 31.018
+Dimethylamine Dimethylamine 1 45.028 45.028
+Tributylphosphate Tributylphosphate 0 265.97 265.97
+Hexylamine Hexylamine 1 101 101
+Ethylenediamine Ethylenediamine 2 60.12 60.12
+Npropylamine Npropylamine 1 59.04 59.04
+Isopropylamine Isopropylamine 1 59.04 59.04
+Trimethylamine Trimethylamine 1 59.04 59.04
+Citrate Citrate-3 2 189.06 189.06
+Nta Nta-3 1 188.06 188.06
+Edta Edta-4 2 276 276
+Propanoate Propanoate- 1 73.032 73.032
+Butanoate Butanoate- 0 87.043 87.043
+Isobutyrate Isobutyrate- 1 87.043 87.043
+Two_methylpyridine Two_methylpyridine 1 94 94
+Three_methylpyridine Three_methylpyridine 1 94 94
+Four_methylpyridine Four_methylpyridine 1 94 94
+Formate Formate- 0 45.02 45.02
+Isovalerate Isovalerate- 1 101.13 101.13
+Valerate Valerate- 1 101.13 101.13
+Acetate Acetate- 1 59.05 59.05
+Tartrate Tartrate-2 0 148.09 148.09
+Glycine Glycine- 1 74.07 74.07
+Salicylate Salicylate-2 1 136.12 136.12
+Glutamate Glutamate-2 1 145.13 145.13
+Phthalate Phthalate-2 1 164.13 164.13
 SOLUTION_SPECIES
 #######################################################
 #             essential definitions
 #######################################################
 e- = e-
-        log_k   0
-        delta_h 0       kcal
+        log_k 0
+        delta_h 0 kcal
 H+ = H+
-        log_k   0
-        delta_h 0       kcal
-        -gamma  9.0  0.0
+        log_k 0
+        delta_h 0 kcal
+        -gamma 9 0
 H2O = H2O
-        log_k   0
-        delta_h 0       kcal
-2H2O = O2 + 4H+ + 4e- 
-        log_k           -86.08
+        log_k 0
+        delta_h 0 kcal
+2 H2O = O2 + 4 H+ + 4 e-
+        log_k -86.08
         delta_h 134.79 kcal
 2 H+ + 2 e- = H2
-        log_k           -3.15
-        delta_h -1.759  kcal
+        log_k -3.15
+        delta_h -1.759 kcal
 CO3-2 = CO3-2
-        log_k   0
-        delta_h 0       kcal
-        -gamma 5.4  0.0
+        log_k 0
+        delta_h 0 kcal
+        -gamma 5.4 0
 #######################################################
 Ag+ = Ag+
-        log_k   0
-        delta_h 0       kcal
+        log_k 0
+        delta_h 0 kcal
 Al+3 = Al+3
-        log_k   0
-        delta_h 0       kcal
-        -gamma  9.0  0.0
+        log_k 0
+        delta_h 0 kcal
+        -gamma 9 0
 H3AsO4 = H3AsO4
-        log_k   0
-        delta_h 0       kcal
-H3AsO4 + 2e- + 2H+ = H3AsO3 + H2O
-        log_k   19.444
+        log_k 0
+        delta_h 0 kcal
+H3AsO4 + 2 e- + 2 H+ = H3AsO3 + H2O
+        log_k 19.444
         delta_h -30.015 kcal
 H3BO3 = H3BO3
-        log_k   0
-        delta_h 0       kcal
+        log_k 0
+        delta_h 0 kcal
 Ba+2 = Ba+2
-        log_k   0
-        delta_h 0       kcal
-        -gamma  5.0  0.0
+        log_k 0
+        delta_h 0 kcal
+        -gamma 5 0
 Be+2 = Be+2
-        log_k   0
-        delta_h 0       kcal
+        log_k 0
+        delta_h 0 kcal
 Br- = Br-
-        log_k   0
-        delta_h 0       kcal
-        -gamma  4.0  0.0
+        log_k 0
+        delta_h 0 kcal
+        -gamma 4 0
 Cyanide- = Cyanide-
-        log_k   0
-        delta_h 0       kcal
+        log_k 0
+        delta_h 0 kcal
 Cyanate- = Cyanate-
-        log_k   0
-        delta_h 0       kcal
+        log_k 0
+        delta_h 0 kcal
 Ca+2 = Ca+2
-        log_k   0
-        delta_h 0       kcal
-        -gamma  6.0  .165
+        log_k 0
+        delta_h 0 kcal
+        -gamma 6 .165
 Cd+2 = Cd+2
-        log_k   0
-        delta_h 0       kcal
+        log_k 0
+        delta_h 0 kcal
 Cl- = Cl-
-        log_k   0
-        delta_h 0       kcal
-        -gamma  3.0  .015
+        log_k 0
+        delta_h 0 kcal
+        -gamma 3 .015
 CrO4-2 = CrO4-2
-        log_k   0
-        delta_h 0       kcal
-        -gamma  4.0  0.0
-Cr(OH)2+ + 2H+ + e- = Cr+2 + 2H2O
-        log_k   2.947
-        delta_h 6.36    kcal
-CrO4-2 + 6H+ + 3e- = Cr(OH)2+ + 2H2O
-        log_k   67.376
-        delta_h -103    kcal
+        log_k 0
+        delta_h 0 kcal
+        -gamma 4 0
+Cr(OH)2+ + 2 H+ + e- = Cr+2 + 2 H2O
+        log_k 2.947
+        delta_h 6.36 kcal
+CrO4-2 + 6 H+ + 3 e- = Cr(OH)2+ + 2 H2O
+        log_k 67.376
+        delta_h -103 kcal
 Cu+2 = Cu+2
-        log_k   0
-        delta_h 0       kcal
-        -gamma  2.5  0.0
+        log_k 0
+        delta_h 0 kcal
+        -gamma 2.5 0
 Cu+2 + e- = Cu+
-        log_k   2.72
-        delta_h 1.65    kcal
-        -gamma  2.5  0.0
+        log_k 2.72
+        delta_h 1.65 kcal
+        -gamma 2.5 0
 F- = F-
-        log_k   0
-        delta_h 0       kcal
-        -gamma  3.5  0.0
+        log_k 0
+        delta_h 0 kcal
+        -gamma 3.5 0
 Fe+3 = Fe+3
-        log_k   0
-        delta_h 0       kcal
-        -gamma  9.0  0.0
+        log_k 0
+        delta_h 0 kcal
+        -gamma 9 0
 Fe+3 + e- = Fe+2
-        log_k   13.032
-        delta_h -10     kcal
-        -gamma  6.0  0.0
+        log_k 13.032
+        delta_h -10 kcal
+        -gamma 6 0
 Hg(OH)2 = Hg(OH)2
-        log_k   0
-        delta_h 0       kcal
-2Hg(OH)2 + 4H+ + 2e- = Hg2+2 + 4H2O
-        log_k   42.987
-        delta_h -63.59  kcal
-        -gamma  4.0  0.0
-0.5Hg2+2 + e- = Hg
-        log_k   6.9316
+        log_k 0
+        delta_h 0 kcal
+2 Hg(OH)2 + 4 H+ + 2 e- = Hg2+2 + 4 H2O
+        log_k 42.987
+        delta_h -63.59 kcal
+        -gamma 4 0
+0.5 Hg2+2 + e- = Hg
+        log_k 6.9316
         delta_h -16.605 kcal
 I- = I-
-        log_k   0
-        delta_h 0       kcal
+        log_k 0
+        delta_h 0 kcal
 K+ = K+
-        log_k   0
-        delta_h 0       kcal
-        -gamma  3.0  .015
+        log_k 0
+        delta_h 0 kcal
+        -gamma 3 .015
 Li+ = Li+
-        log_k   0
-        delta_h 0       kcal
-        -gamma  6.0  0.0
+        log_k 0
+        delta_h 0 kcal
+        -gamma 6 0
 Mg+2 = Mg+2
-        log_k   0
-        delta_h 0       kcal
-        -gamma  6.5  .20
-Mn+2 + 4H2O = MnO4- + 8H+ + 5e-
-        log_k   -127.824
-        delta_h 176.62  kcal
-        -gamma  3.0   0
-Mn+2 + 4H2O = MnO4-2 + 8H+ + 4e-
-        log_k   -118.44
-        delta_h 150.02  kcal
-        -gamma  5.0   0
+        log_k 0
+        delta_h 0 kcal
+        -gamma 6.5 .2
+Mn+2 + 4 H2O = MnO4- + 8 H+ + 5 e-
+        log_k -127.824
+        delta_h 176.62 kcal
+        -gamma 3 0
+Mn+2 + 4 H2O = MnO4-2 + 8 H+ + 4 e-
+        log_k -118.44
+        delta_h 150.02 kcal
+        -gamma 5 0
 Mn+3 = Mn+3
-        log_k   0
-        delta_h 0       kcal
-        -gamma  9.0  0.0
+        log_k 0
+        delta_h 0 kcal
+        -gamma 9 0
 Mn+3 + e- = Mn+2
-        log_k   25.507
-        delta_h 25.76   kcal
-        -gamma  6.0  0.0
+        log_k 25.507
+        delta_h 25.76 kcal
+        -gamma 6 0
 NO3- = NO3-
-        log_k   0
-        delta_h 0       kcal
-        -gamma  3.0  0.0
-NO3- + 2H+ + 2e- = NO2- + H2O
-        log_k   28.57
-        delta_h -43.76  kcal
-NO3- + 10H+ + 8e- = NH4+ + 3H2O
-        log_k   119.077
-        delta_h -187.055        kcal
-        -gamma  2.5  0.0
+        log_k 0
+        delta_h 0 kcal
+        -gamma 3 0
+NO3- + 2 H+ + 2 e- = NO2- + H2O
+        log_k 28.57
+        delta_h -43.76 kcal
+NO3- + 10 H+ + 8 e- = NH4+ + 3 H2O
+        log_k 119.077
+        delta_h -187.055 kcal
+        -gamma 2.5 0
 Na+ = Na+
-        log_k   0
-        delta_h 0       kcal
-        -gamma  4.0  .075
+        log_k 0
+        delta_h 0 kcal
+        -gamma 4 .075
 Ni+2 = Ni+2
-        log_k   0
-        delta_h 0       kcal
+        log_k 0
+        delta_h 0 kcal
 PO4-3 = PO4-3
-        log_k   0
-        delta_h 0       kcal
-        -gamma  5.0  0.0
+        log_k 0
+        delta_h 0 kcal
+        -gamma 5 0
 Pb+2 = Pb+2
-        log_k   0
-        delta_h 0       kcal
+        log_k 0
+        delta_h 0 kcal
 Rb+ = Rb+
-        log_k   0
-        delta_h 0       kcal
+        log_k 0
+        delta_h 0 kcal
 SO4-2 = SO4-2
-        log_k   0
-        delta_h 0       kcal
-        -gamma  4.0  -.04
-SO4-2 + 9H+ + 8e- = HS- + 4H2O
-        log_k   33.66
-        delta_h -60.14  kcal
-        -gamma  3.5  0.0
+        log_k 0
+        delta_h 0 kcal
+        -gamma 4 -.04
+SO4-2 + 9 H+ + 8 e- = HS- + 4 H2O
+        log_k 33.66
+        delta_h -60.14 kcal
+        -gamma 3.5 0
 Sb(OH)6- = Sb(OH)6-
-        log_k   0
-        delta_h 0       kcal
-Sb(OH)6- + 2e- + 3H+ = Sb(OH)3 + 3H2O
-        log_k   25.7791
-        delta_h 0       kcal
+        log_k 0
+        delta_h 0 kcal
+Sb(OH)6- + 2 e- + 3 H+ = Sb(OH)3 + 3 H2O
+        log_k 25.7791
+        delta_h 0 kcal
 SeO4-2 = SeO4-2
-        log_k   0
-        delta_h 0       kcal
-        -gamma  4.0  0.0
-HSeO3- + 6e- + 6H+ = HSe- + 3H2O
-        log_k   35.38
-        delta_h -78.17  kcal
-SeO4-2 + 2e- + 3H+ = HSeO3- + H2O
-        log_k   36.319
+        log_k 0
+        delta_h 0 kcal
+        -gamma 4 0
+HSeO3- + 6 e- + 6 H+ = HSe- + 3 H2O
+        log_k 35.38
+        delta_h -78.17 kcal
+SeO4-2 + 2 e- + 3 H+ = HSeO3- + H2O
+        log_k 36.319
         delta_h -48.095 kcal
 H4SiO4 = H4SiO4
-        log_k   0
-        delta_h 0       kcal
+        log_k 0
+        delta_h 0 kcal
 Sr+2 = Sr+2
-        log_k   0
-        delta_h 0       kcal
-        -gamma  5.0  0.0
+        log_k 0
+        delta_h 0 kcal
+        -gamma 5 0
 Tl(OH)3 = Tl(OH)3
-        log_k   0
-        delta_h 0       kcal
-Tl(OH)3 + 2e- + 3H+ = Tl+ + 3H2O
-        log_k   48.0178
-        delta_h 0       kcal
+        log_k 0
+        delta_h 0 kcal
+Tl(OH)3 + 2 e- + 3 H+ = Tl+ + 3 H2O
+        log_k 48.0178
+        delta_h 0 kcal
 UO2+2 = UO2+2
-        log_k   0
-        delta_h 0       kcal
+        log_k 0
+        delta_h 0 kcal
 UO2+2 + e- = UO2+
-        log_k   2.785
-        delta_h -3.3    kcal
-UO2+2 + 2e- + 4H+ = U+4 + 2H2O
-        log_k   9.216
-        delta_h -34.43  kcal
-UO2+2 + 3e- + 4H+ = U+3 + 2H2O
-        log_k   0.42
-        delta_h -10.03  kcal
+        log_k 2.785
+        delta_h -3.3 kcal
+UO2+2 + 2 e- + 4 H+ = U+4 + 2 H2O
+        log_k 9.216
+        delta_h -34.43 kcal
+UO2+2 + 3 e- + 4 H+ = U+3 + 2 H2O
+        log_k 0.42
+        delta_h -10.03 kcal
 VO2+ = VO2+
-        log_k   0
-        delta_h 0       kcal
-VO2+ + e- + 2H+ = VO+2 + H2O
-        log_k   16.93
-        delta_h -29.32  kcal
-VO2+ + 2e- + 4H+ = V+3 + 2H2O
-        log_k   22.61
-        delta_h -44.23  kcal
-VO2+ + 3e- + 4H+ = V+2 + 2H2O
-        log_k   18.38
-        delta_h -35.33  kcal
+        log_k 0
+        delta_h 0 kcal
+VO2+ + e- + 2 H+ = VO+2 + H2O
+        log_k 16.93
+        delta_h -29.32 kcal
+VO2+ + 2 e- + 4 H+ = V+3 + 2 H2O
+        log_k 22.61
+        delta_h -44.23 kcal
+VO2+ + 3 e- + 4 H+ = V+2 + 2 H2O
+        log_k 18.38
+        delta_h -35.33 kcal
 Zn+2 = Zn+2
-        log_k   0
-        delta_h 0       kcal
-        -gamma  6.0  0.0
+        log_k 0
+        delta_h 0 kcal
+        -gamma 6 0
 Benzoate- = Benzoate-
-        log_k   0
-        delta_h 0       kcal
+        log_k 0
+        delta_h 0 kcal
 Para_acetate- = Para_acetate-
-        log_k   0
-        delta_h 0       kcal
+        log_k 0
+        delta_h 0 kcal
 Isophthalate-2 = Isophthalate-2
-        log_k   0
-        delta_h 0       kcal
+        log_k 0
+        delta_h 0 kcal
 Diethylamine = Diethylamine
-        log_k   0
-        delta_h 0       kcal
+        log_k 0
+        delta_h 0 kcal
 Nbutylamine = Nbutylamine
-        log_k   0
-        delta_h 0       kcal
+        log_k 0
+        delta_h 0 kcal
 Methylamine = Methylamine
-        log_k   0
-        delta_h 0       kcal
+        log_k 0
+        delta_h 0 kcal
 Dimethylamine = Dimethylamine
-        log_k   0
-        delta_h 0       kcal
+        log_k 0
+        delta_h 0 kcal
 Tributylphosphate = Tributylphosphate
-        log_k   0
-        delta_h 0       kcal
+        log_k 0
+        delta_h 0 kcal
 Hexylamine = Hexylamine
-        log_k   0
-        delta_h 0       kcal
+        log_k 0
+        delta_h 0 kcal
 Ethylenediamine = Ethylenediamine
-        log_k   0
-        delta_h 0       kcal
+        log_k 0
+        delta_h 0 kcal
 Npropylamine = Npropylamine
-        log_k   0
-        delta_h 0       kcal
+        log_k 0
+        delta_h 0 kcal
 Isopropylamine = Isopropylamine
-        log_k   0
-        delta_h 0       kcal
+        log_k 0
+        delta_h 0 kcal
 Trimethylamine = Trimethylamine
-        log_k   0
-        delta_h 0       kcal
+        log_k 0
+        delta_h 0 kcal
 Citrate-3 = Citrate-3
-        log_k   0
-        delta_h 0       kcal
+        log_k 0
+        delta_h 0 kcal
 Nta-3 = Nta-3
-        log_k   0
-        delta_h 0       kcal
+        log_k 0
+        delta_h 0 kcal
 Edta-4 = Edta-4
-        log_k   0
-        delta_h 0       kcal
+        log_k 0
+        delta_h 0 kcal
 Propanoate- = Propanoate-
-        log_k   0
-        delta_h 0       kcal
+        log_k 0
+        delta_h 0 kcal
 Butanoate- = Butanoate-
-        log_k   0
-        delta_h 0       kcal
+        log_k 0
+        delta_h 0 kcal
 Isobutyrate- = Isobutyrate-
-        log_k   0
-        delta_h 0       kcal
+        log_k 0
+        delta_h 0 kcal
 Two_methylpyridine = Two_methylpyridine
-        log_k   0
-        delta_h 0       kcal
+        log_k 0
+        delta_h 0 kcal
 Three_methylpyridine = Three_methylpyridine
-        log_k   0
-        delta_h 0       kcal
+        log_k 0
+        delta_h 0 kcal
 Four_methylpyridine = Four_methylpyridine
-        log_k   0
-        delta_h 0       kcal
+        log_k 0
+        delta_h 0 kcal
 Formate- = Formate-
-        log_k   0
-        delta_h 0       kcal
+        log_k 0
+        delta_h 0 kcal
 Isovalerate- = Isovalerate-
-        log_k   0
-        delta_h 0       kcal
+        log_k 0
+        delta_h 0 kcal
 Valerate- = Valerate-
-        log_k   0
-        delta_h 0       kcal
+        log_k 0
+        delta_h 0 kcal
 Acetate- = Acetate-
-        log_k   0
-        delta_h 0       kcal
+        log_k 0
+        delta_h 0 kcal
 Tartrate-2 = Tartrate-2
-        log_k   0
-        delta_h 0       kcal
+        log_k 0
+        delta_h 0 kcal
 Glycine- = Glycine-
-        log_k   0
-        delta_h 0       kcal
+        log_k 0
+        delta_h 0 kcal
 Salicylate-2 = Salicylate-2
-        log_k   0
-        delta_h 0       kcal
+        log_k 0
+        delta_h 0 kcal
 Glutamate-2 = Glutamate-2
-        log_k   0
-        delta_h 0       kcal
+        log_k 0
+        delta_h 0 kcal
 Phthalate-2 = Phthalate-2
-        log_k   0
-        delta_h 0       kcal
+        log_k 0
+        delta_h 0 kcal
 SOLUTION_SPECIES
 H2O = OH- + H+
-        log_k   -13.998
-        delta_h 13.345  kcal
-        -gamma  3.5     0
+        log_k -13.998
+        delta_h 13.345 kcal
+        -gamma 3.5 0
 H4SiO4 = H3SiO4- + H+
-        log_k   -9.93
-        delta_h 8.935   kcal
-        -gamma  4       0
-        -analytical 6.368      -0.016346  -3405.9
-H4SiO4 = H2SiO4-2 + 2H+
-        log_k   -21.619
-        delta_h 29.714  kcal
-        -gamma  5.4     0
-        -analytical 39.478     -0.065927  -12355.1
-H4SiO4 + 6F- + 4H+ = SiF6-2 + 4H2O
-        log_k   30.18
-        delta_h -16.26  kcal
-        -gamma  5       0
+        log_k -9.93
+        delta_h 8.935 kcal
+        -gamma 4 0
+        -analytical 6.368 -0.016346 -3405.9
+H4SiO4 = H2SiO4-2 + 2 H+
+        log_k -21.619
+        delta_h 29.714 kcal
+        -gamma 5.4 0
+        -analytical 39.478 -0.065927 -12355.1
+H4SiO4 + 6 F- + 4 H+ = SiF6-2 + 4 H2O
+        log_k 30.18
+        delta_h -16.26 kcal
+        -gamma 5 0
 H3BO3 = H2BO3- + H+
-        log_k   -9.24
-        delta_h 3.224   kcal
-        -gamma  2.5     0
-        -analytical 24.3919    0.012078   -1343.9    -13.2258
+        log_k -9.24
+        delta_h 3.224 kcal
+        -gamma 2.5 0
+        -analytical 24.3919 0.012078 -1343.9 -13.2258
 H3BO3 + F- = BF(OH)3-
-        log_k   -0.399
-        delta_h 1.85    kcal
-        -gamma  2.5     0
-H3BO3 + 2F- + H+ = BF2(OH)2- + H2O
-        log_k   7.63
-        delta_h 1.635   kcal
-        -gamma  2.5     0
-H3BO3 + 3F- + 2H+ = BF3OH- + 2H2O
-        log_k   13.667
-        delta_h -1.58   kcal
-        -gamma  2.5     0
-H3BO3 + 4F- + 3H+ = BF4- + 3H2O
-        log_k   20.274
-        delta_h -1.795  kcal
-        -gamma  2.5     0
+        log_k -0.399
+        delta_h 1.85 kcal
+        -gamma 2.5 0
+H3BO3 + 2 F- + H+ = BF2(OH)2- + H2O
+        log_k 7.63
+        delta_h 1.635 kcal
+        -gamma 2.5 0
+H3BO3 + 3 F- + 2 H+ = BF3OH- + 2 H2O
+        log_k 13.667
+        delta_h -1.58 kcal
+        -gamma 2.5 0
+H3BO3 + 4 F- + 3 H+ = BF4- + 3 H2O
+        log_k 20.274
+        delta_h -1.795 kcal
+        -gamma 2.5 0
 NH4+ = NH3 + H+
-        log_k   -9.252
-        delta_h 12.48   kcal
-        -analytical 0.6322     -0.001225  -2835.76
+        log_k -9.252
+        delta_h 12.48 kcal
+        -analytical 0.6322 -0.001225 -2835.76
 NH4+ + SO4-2 = NH4SO4-
-        log_k   1.11
-        delta_h 0       kcal
-        -gamma  5       0
+        log_k 1.11
+        delta_h 0 kcal
+        -gamma 5 0
 Mg+2 + H2O = MgOH+ + H+
-        log_k   -11.79
-        delta_h 15.935  kcal
-        -gamma  6.5     0
-        -analytical -3.53      0.00513    -2917.1
+        log_k -11.79
+        delta_h 15.935 kcal
+        -gamma 6.5 0
+        -analytical -3.53 0.00513 -2917.1
 Mg+2 + F- = MgF+
-        log_k   1.82
-        delta_h 4.674   kcal
-        -gamma  4.5     0
+        log_k 1.82
+        delta_h 4.674 kcal
+        -gamma 4.5 0
 Mg+2 + CO3-2 = MgCO3
-        log_k   2.98
-        delta_h 2.022   kcal
-        -analytical 0.991      0.00667
+        log_k 2.98
+        delta_h 2.022 kcal
+        -analytical 0.991 0.00667
 Mg+2 + CO3-2 + H+ = MgHCO3+
-        log_k   11.4
-        delta_h -2.43   kcal
-        -gamma  4       0
-# Minteq a_e has more constants than phreeqc, can not use     
+        log_k 11.4
+        delta_h -2.43 kcal
+        -gamma 4 0
+# Minteq a_e has more constants than phreeqc, can not use
 #       -analytical_expression -4.179     0.012734   2902.39    0.0        2.29812E-5
 Mg+2 + SO4-2 = MgSO4
-        log_k   2.25
-        delta_h 1.399   kcal
+        log_k 2.25
+        delta_h 1.399 kcal
 Mg+2 + PO4-3 = MgPO4-
-        log_k   6.589
-        delta_h 3.1     kcal
-        -gamma  5.4     0
-Mg+2 + PO4-3 + 2H+ = MgH2PO4+
-        log_k   21.066
-        delta_h -1.12   kcal
-        -gamma  5.4     0
+        log_k 6.589
+        delta_h 3.1 kcal
+        -gamma 5.4 0
+Mg+2 + PO4-3 + 2 H+ = MgH2PO4+
+        log_k 21.066
+        delta_h -1.12 kcal
+        -gamma 5.4 0
 Mg+2 + PO4-3 + H+ = MgHPO4
-        log_k   15.22
-        delta_h -0.23   kcal
+        log_k 15.22
+        delta_h -0.23 kcal
 Ca+2 + H2O = CaOH+ + H+
-        log_k   -12.598
-        delta_h 14.535  kcal
-        -gamma  6       0
+        log_k -12.598
+        delta_h 14.535 kcal
+        -gamma 6 0
 Ca+2 + CO3-2 + H+ = CaHCO3+
-        log_k   11.33
-        delta_h 1.79    kcal
-        -gamma  6       0
-        -analytical -9.448     0.03709    2902.39
+        log_k 11.33
+        delta_h 1.79 kcal
+        -gamma 6 0
+        -analytical -9.448 0.03709 2902.39
 Ca+2 + CO3-2 = CaCO3
-        log_k   3.15
-        delta_h 4.03    kcal
-        -analytical -27.393    0.05617    4114.0
+        log_k 3.15
+        delta_h 4.03 kcal
+        -analytical -27.393 0.05617 4114
 Ca+2 + SO4-2 = CaSO4
-        log_k   2.309
-        delta_h 1.47    kcal
+        log_k 2.309
+        delta_h 1.47 kcal
 Ca+2 + PO4-3 + H+ = CaHPO4
-        log_k   15.085
-        delta_h -0.23   kcal
+        log_k 15.085
+        delta_h -0.23 kcal
 Ca+2 + PO4-3 = CaPO4-
-        log_k   6.459
-        delta_h 3.1     kcal
-        -gamma  5.4     0
-Ca+2 + PO4-3 + 2H+ = CaH2PO4+
-        log_k   20.96
-        delta_h -1.12   kcal
-        -gamma  5.4     0
+        log_k 6.459
+        delta_h 3.1 kcal
+        -gamma 5.4 0
+Ca+2 + PO4-3 + 2 H+ = CaH2PO4+
+        log_k 20.96
+        delta_h -1.12 kcal
+        -gamma 5.4 0
 Ca+2 + F- = CaF+
-        log_k   0.94
-        delta_h 3.798   kcal
-        -gamma  5       0
+        log_k 0.94
+        delta_h 3.798 kcal
+        -gamma 5 0
 Na+ + CO3-2 = NaCO3-
-        log_k   1.268
-        delta_h 8.911   kcal
-        -gamma  5.4     0
+        log_k 1.268
+        delta_h 8.911 kcal
+        -gamma 5.4 0
 Na+ + CO3-2 + H+ = NaHCO3
-        log_k   10.08
-        delta_h 0       kcal
+        log_k 10.08
+        delta_h 0 kcal
 Na+ + SO4-2 = NaSO4-
-        log_k   0.7
-        delta_h 1.12    kcal
-        -gamma  5.4     0
+        log_k 0.7
+        delta_h 1.12 kcal
+        -gamma 5.4 0
 Na+ + PO4-3 + H+ = NaHPO4-
-        log_k   12.636
-        delta_h 0       kcal
-        -gamma  5.4     0
+        log_k 12.636
+        delta_h 0 kcal
+        -gamma 5.4 0
 Na+ + F- = NaF
-        log_k   -0.79
-        delta_h 0       kcal
+        log_k -0.79
+        delta_h 0 kcal
 K+ + SO4-2 = KSO4-
-        log_k   0.85
-        delta_h 2.25    kcal
-        -gamma  5.4     0
-        -analytical 3.106      0.00       -673.6
+        log_k 0.85
+        delta_h 2.25 kcal
+        -gamma 5.4 0
+        -analytical 3.106 0 -673.6
 K+ + PO4-3 + H+ = KHPO4-
-        log_k   12.64
-        -gamma  5.4     0
-        delta_h 0       kcal
+        log_k 12.64
+        -gamma 5.4 0
+        delta_h 0 kcal
 Al+3 + H2O = AlOH+2 + H+
-        log_k   -4.99
-        delta_h 11.899  kcal
-        -gamma  5.4     0
-Al+3 + 2H2O = Al(OH)2+ + 2H+
-        log_k   -10.1
-        delta_h 0       kcal
-        -gamma  5.4     0
-Al+3 + 4H2O = Al(OH)4- + 4H+
-        log_k   -23
-        delta_h 44.06   kcal
-        -gamma  4.5     0
+        log_k -4.99
+        delta_h 11.899 kcal
+        -gamma 5.4 0
+Al+3 + 2 H2O = Al(OH)2+ + 2 H+
+        log_k -10.1
+        delta_h 0 kcal
+        -gamma 5.4 0
+Al+3 + 4 H2O = Al(OH)4- + 4 H+
+        log_k -23
+        delta_h 44.06 kcal
+        -gamma 4.5 0
 Al+3 + F- = AlF+2
-        log_k   7.01
-        delta_h 0       kcal
-        -gamma  5.4     0
-Al+3 + 2F- = AlF2+
-        log_k   12.75
-        delta_h 20      kcal
-        -gamma  5.4     0
-Al+3 + 3F- = AlF3
-        log_k   17.02
-        delta_h 2.5     kcal
-Al+3 + 4F- = AlF4-
-        log_k   19.72
-        delta_h 0       kcal
-        -gamma  4.5     0
+        log_k 7.01
+        delta_h 0 kcal
+        -gamma 5.4 0
+Al+3 + 2 F- = AlF2+
+        log_k 12.75
+        delta_h 20 kcal
+        -gamma 5.4 0
+Al+3 + 3 F- = AlF3
+        log_k 17.02
+        delta_h 2.5 kcal
+Al+3 + 4 F- = AlF4-
+        log_k 19.72
+        delta_h 0 kcal
+        -gamma 4.5 0
 Al+3 + SO4-2 = AlSO4+
-        log_k   3.02
-        delta_h 2.15    kcal
-        -gamma  4.5     0
-Al+3 + 2SO4-2 = Al(SO4)2-
-        log_k   4.92
-        delta_h 2.84    kcal
-        -gamma  4.5     0
-Al+3 + 3H2O = Al(OH)3 + 3H+
-        log_k   -16
-        delta_h 0       kcal
+        log_k 3.02
+        delta_h 2.15 kcal
+        -gamma 4.5 0
+Al+3 + 2 SO4-2 = Al(SO4)2-
+        log_k 4.92
+        delta_h 2.84 kcal
+        -gamma 4.5 0
+Al+3 + 3 H2O = Al(OH)3 + 3 H+
+        log_k -16
+        delta_h 0 kcal
 Fe+2 + H2O = FeOH+ + H+
-        log_k   -9.5
-        delta_h 13.199  kcal
-        -gamma  5       0
-Fe+2 + 3H2O = Fe(OH)3- + 3H+
-        log_k   -31
-        delta_h 30.3    kcal
-        -gamma  5       0
+        log_k -9.5
+        delta_h 13.199 kcal
+        -gamma 5 0
+Fe+2 + 3 H2O = Fe(OH)3- + 3 H+
+        log_k -31
+        delta_h 30.3 kcal
+        -gamma 5 0
 Fe+2 + SO4-2 = FeSO4
-        log_k   2.25
-        delta_h 3.23    kcal
-Fe+2 + PO4-3 + 2H+ = FeH2PO4+
-        log_k   22.253
-        delta_h 0       kcal
-        -gamma  5.4     0
-Fe+2 + 2H2O = Fe(OH)2 + 2H+
-        log_k   -20.57
-        delta_h 28.565  kcal
+        log_k 2.25
+        delta_h 3.23 kcal
+Fe+2 + PO4-3 + 2 H+ = FeH2PO4+
+        log_k 22.253
+        delta_h 0 kcal
+        -gamma 5.4 0
+Fe+2 + 2 H2O = Fe(OH)2 + 2 H+
+        log_k -20.57
+        delta_h 28.565 kcal
 Fe+2 + PO4-3 + H+ = FeHPO4
-        log_k   15.95
-        delta_h 0       kcal
-Fe+2 + 2HS- = Fe(HS)2
-        log_k   8.95
-        delta_h 0       kcal
-Fe+2 + 3HS- = Fe(HS)3-
-        log_k   10.987
-        delta_h 0       kcal
+        log_k 15.95
+        delta_h 0 kcal
+Fe+2 + 2 HS- = Fe(HS)2
+        log_k 8.95
+        delta_h 0 kcal
+Fe+2 + 3 HS- = Fe(HS)3-
+        log_k 10.987
+        delta_h 0 kcal
 Fe+3 + H2O = FeOH+2 + H+
-        log_k   -2.19
-        delta_h 10.399  kcal
-        -gamma  5       0
+        log_k -2.19
+        delta_h 10.399 kcal
+        -gamma 5 0
 Fe+3 + PO4-3 + H+ = FeHPO4+
-        log_k   17.78
-        delta_h -7.3    kcal
-        -gamma  5.4     0
+        log_k 17.78
+        delta_h -7.3 kcal
+        -gamma 5.4 0
 Fe+3 + SO4-2 = FeSO4+
-        log_k   3.92
-        delta_h 3.91    kcal
-        -gamma  5       0
+        log_k 3.92
+        delta_h 3.91 kcal
+        -gamma 5 0
 Fe+3 + Cl- = FeCl+2
-        log_k   1.48
-        delta_h 5.6     kcal
-        -gamma  5       0
-Fe+3 + 2Cl- = FeCl2+
-        log_k   2.13
-        delta_h 0       kcal
-        -gamma  5       0
-Fe+3 + 3Cl- = FeCl3
-        log_k   1.13
-        delta_h 0       kcal
-Fe+3 + 2H2O = Fe(OH)2+ + 2H+
-        log_k   -5.67
-        delta_h 0       kcal
-        -gamma  5.4     0
-Fe+3 + 3H2O = Fe(OH)3 + 3H+
-        log_k   -13.6
-        delta_h 0       kcal
-Fe+3 + 4H2O = Fe(OH)4- + 4H+
-        log_k   -21.6
-        delta_h 0       kcal
-        -gamma  5.4     0
-Fe+3 + PO4-3 + 2H+ = FeH2PO4+2
-        log_k   24.98
-        delta_h 0       kcal
-        -gamma  5.4     0
+        log_k 1.48
+        delta_h 5.6 kcal
+        -gamma 5 0
+Fe+3 + 2 Cl- = FeCl2+
+        log_k 2.13
+        delta_h 0 kcal
+        -gamma 5 0
+Fe+3 + 3 Cl- = FeCl3
+        log_k 1.13
+        delta_h 0 kcal
+Fe+3 + 2 H2O = Fe(OH)2+ + 2 H+
+        log_k -5.67
+        delta_h 0 kcal
+        -gamma 5.4 0
+Fe+3 + 3 H2O = Fe(OH)3 + 3 H+
+        log_k -13.6
+        delta_h 0 kcal
+Fe+3 + 4 H2O = Fe(OH)4- + 4 H+
+        log_k -21.6
+        delta_h 0 kcal
+        -gamma 5.4 0
+Fe+3 + PO4-3 + 2 H+ = FeH2PO4+2
+        log_k 24.98
+        delta_h 0 kcal
+        -gamma 5.4 0
 Fe+3 + F- = FeF+2
-        log_k   6.199
-        delta_h 2.699   kcal
-        -gamma  5       0
-Fe+3 + 2F- = FeF2+
-        log_k   10.8
-        delta_h 4.8     kcal
-        -gamma  5       0
-Fe+3 + 3F- = FeF3
-        log_k   14
-        delta_h 5.399   kcal
-Fe+3 + 2SO4-2 = Fe(SO4)2-
-        log_k   5.42
-        delta_h 4.6     kcal
-2Fe+3 + 2H2O = Fe2(OH)2+4 + 2H+
-        log_k   -2.95
-        delta_h 13.5    kcal
-3Fe+3 + 4H2O = Fe3(OH)4+5 + 4H+
-        log_k   -6.3
-        delta_h 14.3    kcal
+        log_k 6.199
+        delta_h 2.699 kcal
+        -gamma 5 0
+Fe+3 + 2 F- = FeF2+
+        log_k 10.8
+        delta_h 4.8 kcal
+        -gamma 5 0
+Fe+3 + 3 F- = FeF3
+        log_k 14
+        delta_h 5.399 kcal
+Fe+3 + 2 SO4-2 = Fe(SO4)2-
+        log_k 5.42
+        delta_h 4.6 kcal
+2 Fe+3 + 2 H2O = Fe2(OH)2+4 + 2 H+
+        log_k -2.95
+        delta_h 13.5 kcal
+3 Fe+3 + 4 H2O = Fe3(OH)4+5 + 4 H+
+        log_k -6.3
+        delta_h 14.3 kcal
 Li+ + SO4-2 = LiSO4-
-        log_k   0.64
-        delta_h 0       kcal
-        -gamma  5       0
+        log_k 0.64
+        delta_h 0 kcal
+        -gamma 5 0
 Sr+2 + H2O = SrOH+ + H+
-        log_k   -13.178
-        delta_h 14.495  kcal
-        -gamma  5       0
+        log_k -13.178
+        delta_h 14.495 kcal
+        -gamma 5 0
 Ba+2 + H2O = BaOH+ + H+
-        log_k   -13.358
-        delta_h 15.095  kcal
-        -gamma  5       0
+        log_k -13.358
+        delta_h 15.095 kcal
+        -gamma 5 0
 Mn+2 + Cl- = MnCl+
-        log_k   0.607
-        delta_h 0       kcal
-        -gamma  5       0
-Mn+2 + 2Cl- = MnCl2
-        log_k   0.041
-        delta_h 0       kcal
-Mn+2 + 3Cl- = MnCl3-
-        log_k   -0.305
-        delta_h 0       kcal
-        -gamma  5       0
+        log_k 0.607
+        delta_h 0 kcal
+        -gamma 5 0
+Mn+2 + 2 Cl- = MnCl2
+        log_k 0.041
+        delta_h 0 kcal
+Mn+2 + 3 Cl- = MnCl3-
+        log_k -0.305
+        delta_h 0 kcal
+        -gamma 5 0
 Mn+2 + H2O = MnOH+ + H+
-        log_k   -10.59
-        delta_h 14.399  kcal
-        -gamma  5       0
-Mn+2 + 3H2O = Mn(OH)3- + 3H+
-        log_k   -34.8
-        delta_h 0       kcal
-        -gamma  5       0
+        log_k -10.59
+        delta_h 14.399 kcal
+        -gamma 5 0
+Mn+2 + 3 H2O = Mn(OH)3- + 3 H+
+        log_k -34.8
+        delta_h 0 kcal
+        -gamma 5 0
 Mn+2 + F- = MnF+
-        log_k   0.85
-        delta_h 0       kcal
-        -gamma  5       0
+        log_k 0.85
+        delta_h 0 kcal
+        -gamma 5 0
 Mn+2 + SO4-2 = MnSO4
-        log_k   2.26
-        delta_h 2.17    kcal
-Mn+2 + 2NO3- = Mn(NO3)2
-        log_k   0.6
-        delta_h -0.396  kcal
+        log_k 2.26
+        delta_h 2.17 kcal
+Mn+2 + 2 NO3- = Mn(NO3)2
+        log_k 0.6
+        delta_h -0.396 kcal
 Mn+2 + CO3-2 + H+ = MnHCO3+
-        log_k   11.6
-        delta_h 0       kcal
-        -gamma  5       0
-Cu+ + 2Cl- = CuCl2-
-        log_k   5.5
-        delta_h -0.42   kcal
-        -gamma  4       0
-Cu+ + 3Cl- = CuCl3-2
-        log_k   5.7
-        delta_h 0.26    kcal
-        -gamma  5       0
-Cu+ + 2HS- = Cu(S4)2-3 + 2H+ 
-        log_k   3.39
-        delta_h 0       kcal
-        -gamma  23      0
+        log_k 11.6
+        delta_h 0 kcal
+        -gamma 5 0
+Cu+ + 2 Cl- = CuCl2-
+        log_k 5.5
+        delta_h -0.42 kcal
+        -gamma 4 0
+Cu+ + 3 Cl- = CuCl3-2
+        log_k 5.7
+        delta_h 0.26 kcal
+        -gamma 5 0
+Cu+ + 2 HS- = Cu(S4)2-3 + 2 H+
+        log_k 3.39
+        delta_h 0 kcal
+        -gamma 23 0
         -no_check
         -mass_balance Cu(1)(S(-2)4)2
-Cu+ + 2HS- = CuS4S5-3 + 2H+ 
-        log_k   2.66
-        delta_h 0       kcal
-        -gamma  25      0
+Cu+ + 2 HS- = CuS4S5-3 + 2 H+
+        log_k 2.66
+        delta_h 0 kcal
+        -gamma 25 0
         -no_check
         -mass_balance Cu(1)S(-2)4S(-2)5
 Cu+2 + Acetate- = CuAcetate+
-        log_k   2.22
-        delta_h 0       kcal
+        log_k 2.22
+        delta_h 0 kcal
 Cu+2 + Glycine- = CuGlycine+
-        log_k   8.62
-        delta_h 0       kcal
-2Cu+2 + Glycine- = Cu2Glycine+3
-        log_k   15.64
-        delta_h 0       kcal
+        log_k 8.62
+        delta_h 0 kcal
+2 Cu+2 + Glycine- = Cu2Glycine+3
+        log_k 15.64
+        delta_h 0 kcal
 Cu+2 + Salicylate-2 = CuSalicylate
-        log_k   10.64
-        delta_h 0       kcal
-2Cu+2 + Salicylate-2 = Cu2Salicylate+2
-        log_k   16.94
-        delta_h 0       kcal
+        log_k 10.64
+        delta_h 0 kcal
+2 Cu+2 + Salicylate-2 = Cu2Salicylate+2
+        log_k 16.94
+        delta_h 0 kcal
 Cu+2 + Glutamate-2 = CuGlutamate
-        log_k   8.33
-        delta_h 0       kcal
-2Cu+2 + Glutamate-2 = Cu2Glutamate+2
-        log_k   14.84
-        delta_h 0       kcal
-2Cu+2 + Phthalate-2 = Cu2Phthalate+2
-        log_k   5.3
-        delta_h 0       kcal
+        log_k 8.33
+        delta_h 0 kcal
+2 Cu+2 + Glutamate-2 = Cu2Glutamate+2
+        log_k 14.84
+        delta_h 0 kcal
+2 Cu+2 + Phthalate-2 = Cu2Phthalate+2
+        log_k 5.3
+        delta_h 0 kcal
 Cu+2 + CO3-2 = CuCO3
-        log_k   6.73
-        delta_h 0       kcal
-Cu+2 + 2CO3-2 = Cu(CO3)2-2
-        log_k   9.83
-        delta_h 0       kcal
+        log_k 6.73
+        delta_h 0 kcal
+Cu+2 + 2 CO3-2 = Cu(CO3)2-2
+        log_k 9.83
+        delta_h 0 kcal
 Cu+2 + Cl- = CuCl+
-        log_k   0.43
-        delta_h 8.65    kcal
-        -gamma  4       0
-Cu+2 + 2Cl- = CuCl2
-        log_k   0.16
-        delta_h 10.56   kcal
-Cu+2 + 3Cl- = CuCl3-
-        log_k   -2.29
-        delta_h 13.69   kcal
-        -gamma  4       0
-Cu+2 + 4Cl- = CuCl4-2
-        log_k   -4.59
-        delta_h 7.78    kcal
-        -gamma  5       0
+        log_k 0.43
+        delta_h 8.65 kcal
+        -gamma 4 0
+Cu+2 + 2 Cl- = CuCl2
+        log_k 0.16
+        delta_h 10.56 kcal
+Cu+2 + 3 Cl- = CuCl3-
+        log_k -2.29
+        delta_h 13.69 kcal
+        -gamma 4 0
+Cu+2 + 4 Cl- = CuCl4-2
+        log_k -4.59
+        delta_h 7.78 kcal
+        -gamma 5 0
 Cu+2 + F- = CuF+
-        log_k   1.26
-        delta_h 1.62    kcal
+        log_k 1.26
+        delta_h 1.62 kcal
 Cu+2 + H2O = CuOH+ + H+
-        log_k   -8
-        delta_h 0       kcal
-        -gamma  4       0
-Cu+2 + 2H2O = Cu(OH)2 + 2H+
-        log_k   -13.68
-        delta_h 0       kcal
-Cu+2 + 3H2O = Cu(OH)3- + 3H+
-        log_k   -26.899
-        delta_h 0       kcal
-Cu+2 + 4H2O = Cu(OH)4-2 + 4H+
-        log_k   -39.6
-        delta_h 0       kcal
-2Cu+2 + 2H2O = Cu2(OH)2+2 + 2H+
-        log_k   -10.359
-        delta_h 17.539  kcal
-        -analytical 2.497      0.0        -3833.0
+        log_k -8
+        delta_h 0 kcal
+        -gamma 4 0
+Cu+2 + 2 H2O = Cu(OH)2 + 2 H+
+        log_k -13.68
+        delta_h 0 kcal
+Cu+2 + 3 H2O = Cu(OH)3- + 3 H+
+        log_k -26.899
+        delta_h 0 kcal
+Cu+2 + 4 H2O = Cu(OH)4-2 + 4 H+
+        log_k -39.6
+        delta_h 0 kcal
+2 Cu+2 + 2 H2O = Cu2(OH)2+2 + 2 H+
+        log_k -10.359
+        delta_h 17.539 kcal
+        -analytical 2.497 0 -3833
 Cu+2 + SO4-2 = CuSO4
-        log_k   2.31
-        delta_h 1.22    kcal
-Cu+2 + 3HS- = Cu(HS)3-
-        log_k   25.899
-        delta_h 0       kcal
+        log_k 2.31
+        delta_h 1.22 kcal
+Cu+2 + 3 HS- = Cu(HS)3-
+        log_k 25.899
+        delta_h 0 kcal
 Cu+2 + CO3-2 + H+ = CuHCO3+
-        log_k   13
-        delta_h 0       kcal
+        log_k 13
+        delta_h 0 kcal
 Zn+2 + Cl- = ZnCl+
-        log_k   0.43
-        delta_h 7.79    kcal
-        -gamma  4       0
-Zn+2 + 2Cl- = ZnCl2
-        log_k   0.45
-        delta_h 8.5     kcal
-Zn+2 + 3Cl- = ZnCl3-
-        log_k   0.5
-        delta_h 9.56    kcal
-        -gamma  4       0
-Zn+2 + 4Cl- = ZnCl4-2
-        log_k   0.199
-        delta_h 10.96   kcal
-        -gamma  5       0
+        log_k 0.43
+        delta_h 7.79 kcal
+        -gamma 4 0
+Zn+2 + 2 Cl- = ZnCl2
+        log_k 0.45
+        delta_h 8.5 kcal
+Zn+2 + 3 Cl- = ZnCl3-
+        log_k 0.5
+        delta_h 9.56 kcal
+        -gamma 4 0
+Zn+2 + 4 Cl- = ZnCl4-2
+        log_k 0.199
+        delta_h 10.96 kcal
+        -gamma 5 0
 Zn+2 + F- = ZnF+
-        log_k   1.15
-        delta_h 2.22    kcal
+        log_k 1.15
+        delta_h 2.22 kcal
 Zn+2 + H2O = ZnOH+ + H+
-        log_k   -8.96
-        delta_h 13.399  kcal
-Zn+2 + 2H2O = Zn(OH)2 + 2H+
-        log_k   -16.899
-        delta_h 0       kcal
-Zn+2 + 3H2O = Zn(OH)3- + 3H+
-        log_k   -28.399
-        delta_h 0       kcal
-Zn+2 + 4H2O = Zn(OH)4-2 + 4H+
-        log_k   -41.199
-        delta_h 0       kcal
+        log_k -8.96
+        delta_h 13.399 kcal
+Zn+2 + 2 H2O = Zn(OH)2 + 2 H+
+        log_k -16.899
+        delta_h 0 kcal
+Zn+2 + 3 H2O = Zn(OH)3- + 3 H+
+        log_k -28.399
+        delta_h 0 kcal
+Zn+2 + 4 H2O = Zn(OH)4-2 + 4 H+
+        log_k -41.199
+        delta_h 0 kcal
 Zn+2 + H2O + Cl- = ZnOHCl + H+
-        log_k   -7.48
-        delta_h 0       kcal
-Zn+2 + 2HS- = Zn(HS)2
-        log_k   14.94
-        delta_h 0       kcal
-Zn+2 + 3HS- = Zn(HS)3-
-        log_k   16.1
-        delta_h 0       kcal
+        log_k -7.48
+        delta_h 0 kcal
+Zn+2 + 2 HS- = Zn(HS)2
+        log_k 14.94
+        delta_h 0 kcal
+Zn+2 + 3 HS- = Zn(HS)3-
+        log_k 16.1
+        delta_h 0 kcal
 Zn+2 + SO4-2 = ZnSO4
-        log_k   2.37
-        delta_h 1.36    kcal
-Zn+2 + 2SO4-2 = Zn(SO4)2-2
-        log_k   3.28
-        delta_h 0       kcal
+        log_k 2.37
+        delta_h 1.36 kcal
+Zn+2 + 2 SO4-2 = Zn(SO4)2-2
+        log_k 3.28
+        delta_h 0 kcal
 Zn+2 + Br- = ZnBr+
-        log_k   -0.58
-        delta_h 0       kcal
-Zn+2 + 2Br- = ZnBr2
-        log_k   -0.98
-        delta_h 0       kcal
+        log_k -0.58
+        delta_h 0 kcal
+Zn+2 + 2 Br- = ZnBr2
+        log_k -0.98
+        delta_h 0 kcal
 Zn+2 + I- = ZnI+
-        log_k   -2.91
-        delta_h 0       kcal
-Zn+2 + 2I- = ZnI2
-        log_k   -1.69
-        delta_h 0       kcal
+        log_k -2.91
+        delta_h 0 kcal
+Zn+2 + 2 I- = ZnI2
+        log_k -1.69
+        delta_h 0 kcal
 Zn+2 + CO3-2 + H+ = ZnHCO3+
-        log_k   12.4
-        delta_h 0       kcal
+        log_k 12.4
+        delta_h 0 kcal
 Zn+2 + CO3-2 = ZnCO3
-        log_k   5.3
-        delta_h 0       kcal
-Zn+2 + 2CO3-2 = Zn(CO3)2-2
-        log_k   9.63
-        delta_h 0       kcal
+        log_k 5.3
+        delta_h 0 kcal
+Zn+2 + 2 CO3-2 = Zn(CO3)2-2
+        log_k 9.63
+        delta_h 0 kcal
 Cd+2 + Cl- = CdCl+
-        log_k   1.98
-        delta_h 0.59    kcal
-Cd+2 + 2Cl- = CdCl2
-        log_k   2.6
-        delta_h 1.24    kcal
-Cd+2 + 3Cl- = CdCl3-
-        log_k   2.399
-        delta_h 3.9     kcal
+        log_k 1.98
+        delta_h 0.59 kcal
+Cd+2 + 2 Cl- = CdCl2
+        log_k 2.6
+        delta_h 1.24 kcal
+Cd+2 + 3 Cl- = CdCl3-
+        log_k 2.399
+        delta_h 3.9 kcal
 Cd+2 + F- = CdF+
-        log_k   1.1
-        delta_h 0       kcal
-Cd+2 + 2F- = CdF2
-        log_k   1.5
-        delta_h 0       kcal
-Cd+2 + 3CO3-2 = Cd(CO3)3-4
-        log_k   6.22
-        delta_h 0       kcal
+        log_k 1.1
+        delta_h 0 kcal
+Cd+2 + 2 F- = CdF2
+        log_k 1.5
+        delta_h 0 kcal
+Cd+2 + 3 CO3-2 = Cd(CO3)3-4
+        log_k 6.22
+        delta_h 0 kcal
 Cd+2 + H2O = CdOH+ + H+
-        log_k   -10.08
-        delta_h 13.1    kcal
-Cd+2 + 2H2O = Cd(OH)2 + 2H+
-        log_k   -20.35
-        delta_h 0       kcal
-Cd+2 + 3H2O = Cd(OH)3- + 3H+
-        log_k   -33.3
-        delta_h 0       kcal
-Cd+2 + 4H2O = Cd(OH)4-2 + 4H+
-        log_k   -47.35
-        delta_h 0       kcal
-2Cd+2 + H2O = Cd2OH+3 + H+
-        log_k   -9.39
-        delta_h 10.899  kcal
+        log_k -10.08
+        delta_h 13.1 kcal
+Cd+2 + 2 H2O = Cd(OH)2 + 2 H+
+        log_k -20.35
+        delta_h 0 kcal
+Cd+2 + 3 H2O = Cd(OH)3- + 3 H+
+        log_k -33.3
+        delta_h 0 kcal
+Cd+2 + 4 H2O = Cd(OH)4-2 + 4 H+
+        log_k -47.35
+        delta_h 0 kcal
+2 Cd+2 + H2O = Cd2OH+3 + H+
+        log_k -9.39
+        delta_h 10.899 kcal
 Cd+2 + H2O + Cl- = CdOHCl + H+
-        log_k   -7.404
-        delta_h 4.355   kcal
+        log_k -7.404
+        delta_h 4.355 kcal
 Cd+2 + NO3- = CdNO3+
-        log_k   0.399
-        delta_h -5.2    kcal
+        log_k 0.399
+        delta_h -5.2 kcal
 Cd+2 + SO4-2 = CdSO4
-        log_k   2.46
-        delta_h 1.08    kcal
+        log_k 2.46
+        delta_h 1.08 kcal
 Cd+2 + HS- = CdHS+
-        log_k   10.17
-        delta_h 0       kcal
-Cd+2 + 2HS- = Cd(HS)2
-        log_k   16.53
-        delta_h 0       kcal
-Cd+2 + 3HS- = Cd(HS)3-
-        log_k   18.71
-        delta_h 0       kcal
-Cd+2 + 4HS- = Cd(HS)4-2
-        log_k   20.9
-        delta_h 0       kcal
+        log_k 10.17
+        delta_h 0 kcal
+Cd+2 + 2 HS- = Cd(HS)2
+        log_k 16.53
+        delta_h 0 kcal
+Cd+2 + 3 HS- = Cd(HS)3-
+        log_k 18.71
+        delta_h 0 kcal
+Cd+2 + 4 HS- = Cd(HS)4-2
+        log_k 20.9
+        delta_h 0 kcal
 Cd+2 + Br- = CdBr+
-        log_k   2.17
-        delta_h -0.81   kcal
-Cd+2 + 2Br- = CdBr2
-        log_k   2.899
-        delta_h 0       kcal
+        log_k 2.17
+        delta_h -0.81 kcal
+Cd+2 + 2 Br- = CdBr2
+        log_k 2.899
+        delta_h 0 kcal
 Cd+2 + I- = CdI+
-        log_k   2.15
-        delta_h -2.37   kcal
-Cd+2 + 2I- = CdI2
-        log_k   3.59
-        delta_h 0       kcal
+        log_k 2.15
+        delta_h -2.37 kcal
+Cd+2 + 2 I- = CdI2
+        log_k 3.59
+        delta_h 0 kcal
 Cd+2 + CO3-2 + H+ = CdHCO3+
-        log_k   12.4
-        delta_h 0       kcal
+        log_k 12.4
+        delta_h 0 kcal
 Cd+2 + CO3-2 = CdCO3
-        log_k   5.399
-        delta_h 0       kcal
-Cd+2 + 2SO4-2 = Cd(SO4)2-2
-        log_k   3.5
-        delta_h 0       kcal
+        log_k 5.399
+        delta_h 0 kcal
+Cd+2 + 2 SO4-2 = Cd(SO4)2-2
+        log_k 3.5
+        delta_h 0 kcal
 Pb+2 + Cl- = PbCl+
-        log_k   1.6
-        delta_h 4.38    kcal
-Pb+2 + 2Cl- = PbCl2
-        log_k   1.8
-        delta_h 1.08    kcal
-Pb+2 + 3Cl- = PbCl3-
-        log_k   1.699
-        delta_h 2.17    kcal
-Pb+2 + 4Cl- = PbCl4-2
-        log_k   1.38
-        delta_h 3.53    kcal
-Pb+2 + 2CO3-2 = Pb(CO3)2-2
-        log_k   10.64
-        delta_h 0       kcal
+        log_k 1.6
+        delta_h 4.38 kcal
+Pb+2 + 2 Cl- = PbCl2
+        log_k 1.8
+        delta_h 1.08 kcal
+Pb+2 + 3 Cl- = PbCl3-
+        log_k 1.699
+        delta_h 2.17 kcal
+Pb+2 + 4 Cl- = PbCl4-2
+        log_k 1.38
+        delta_h 3.53 kcal
+Pb+2 + 2 CO3-2 = Pb(CO3)2-2
+        log_k 10.64
+        delta_h 0 kcal
 Pb+2 + F- = PbF+
-        log_k   1.25
-        delta_h 0       kcal
-Pb+2 + 2F- = PbF2
-        log_k   2.56
-        delta_h 0       kcal
-Pb+2 + 3F- = PbF3-
-        log_k   3.42
-        delta_h 0       kcal
-Pb+2 + 4F- = PbF4-2
-        log_k   3.1
-        delta_h 0       kcal
+        log_k 1.25
+        delta_h 0 kcal
+Pb+2 + 2 F- = PbF2
+        log_k 2.56
+        delta_h 0 kcal
+Pb+2 + 3 F- = PbF3-
+        log_k 3.42
+        delta_h 0 kcal
+Pb+2 + 4 F- = PbF4-2
+        log_k 3.1
+        delta_h 0 kcal
 Pb+2 + H2O = PbOH+ + H+
-        log_k   -7.71
-        delta_h 0       kcal
-Pb+2 + 2H2O = Pb(OH)2 + 2H+
-        log_k   -17.12
-        delta_h 0       kcal
-Pb+2 + 3H2O = Pb(OH)3- + 3H+
-        log_k   -28.06
-        delta_h 0       kcal
-2Pb+2 + H2O = Pb2OH+3 + H+
-        log_k   -6.36
-        delta_h 0       kcal
+        log_k -7.71
+        delta_h 0 kcal
+Pb+2 + 2 H2O = Pb(OH)2 + 2 H+
+        log_k -17.12
+        delta_h 0 kcal
+Pb+2 + 3 H2O = Pb(OH)3- + 3 H+
+        log_k -28.06
+        delta_h 0 kcal
+2 Pb+2 + H2O = Pb2OH+3 + H+
+        log_k -6.36
+        delta_h 0 kcal
 Pb+2 + NO3- = PbNO3+
-        log_k   1.17
-        delta_h 0       kcal
+        log_k 1.17
+        delta_h 0 kcal
 Pb+2 + SO4-2 = PbSO4
-        log_k   2.75
-        delta_h 0       kcal
-Pb+2 + 2HS- = Pb(HS)2
-        log_k   15.27
-        delta_h 0       kcal
-Pb+2 + 3HS- = Pb(HS)3-
-        log_k   16.57
-        delta_h 0       kcal
-3Pb+2 + 4H2O = Pb3(OH)4+2 + 4H+
-        log_k   -23.88
-        delta_h 26.5    kcal
+        log_k 2.75
+        delta_h 0 kcal
+Pb+2 + 2 HS- = Pb(HS)2
+        log_k 15.27
+        delta_h 0 kcal
+Pb+2 + 3 HS- = Pb(HS)3-
+        log_k 16.57
+        delta_h 0 kcal
+3 Pb+2 + 4 H2O = Pb3(OH)4+2 + 4 H+
+        log_k -23.88
+        delta_h 26.5 kcal
 Pb+2 + Br- = PbBr+
-        log_k   1.77
-        delta_h 2.88    kcal
-Pb+2 + 2Br- = PbBr2
-        log_k   1.44
-        delta_h 0       kcal
+        log_k 1.77
+        delta_h 2.88 kcal
+Pb+2 + 2 Br- = PbBr2
+        log_k 1.44
+        delta_h 0 kcal
 Pb+2 + I- = PbI+
-        log_k   1.94
-        delta_h 0       kcal
-Pb+2 + 2I- = PbI2
-        log_k   3.199
-        delta_h 0       kcal
+        log_k 1.94
+        delta_h 0 kcal
+Pb+2 + 2 I- = PbI2
+        log_k 3.199
+        delta_h 0 kcal
 Pb+2 + CO3-2 = PbCO3
-        log_k   7.24
-        delta_h 0       kcal
-Pb+2 + 4H2O = Pb(OH)4-2 + 4H+
-        log_k   -39.699
-        delta_h 0       kcal
-Pb+2 + 2SO4-2 = Pb(SO4)2-2
-        log_k   3.47
-        delta_h 0       kcal
+        log_k 7.24
+        delta_h 0 kcal
+Pb+2 + 4 H2O = Pb(OH)4-2 + 4 H+
+        log_k -39.699
+        delta_h 0 kcal
+Pb+2 + 2 SO4-2 = Pb(SO4)2-2
+        log_k 3.47
+        delta_h 0 kcal
 Pb+2 + CO3-2 + H+ = PbHCO3+
-        log_k   13.2
-        delta_h 0       kcal
+        log_k 13.2
+        delta_h 0 kcal
 Ni+2 + Br- = NiBr+
-        log_k   0.5
-        delta_h 0       kcal
+        log_k 0.5
+        delta_h 0 kcal
 Ni+2 + Cl- = NiCl+
-        log_k   0.399
-        delta_h 0       kcal
+        log_k 0.399
+        delta_h 0 kcal
 Ni+2 + F- = NiF+
-        log_k   1.3
-        delta_h 0       kcal
+        log_k 1.3
+        delta_h 0 kcal
 Ni+2 + H2O = NiOH+ + H+
-        log_k   -9.86
-        delta_h 12.42   kcal
-Ni+2 + 2H2O = Ni(OH)2 + 2H+
-        log_k   -19
-        delta_h 0       kcal
-Ni+2 + 3H2O = Ni(OH)3- + 3H+
-        log_k   -30
-        delta_h 0       kcal
+        log_k -9.86
+        delta_h 12.42 kcal
+Ni+2 + 2 H2O = Ni(OH)2 + 2 H+
+        log_k -19
+        delta_h 0 kcal
+Ni+2 + 3 H2O = Ni(OH)3- + 3 H+
+        log_k -30
+        delta_h 0 kcal
 Ni+2 + SO4-2 = NiSO4
-        log_k   2.29
-        delta_h 1.52    kcal
-Ni+2 + 2Cl- = NiCl2
-        log_k   0.96
-        delta_h 0       kcal
+        log_k 2.29
+        delta_h 1.52 kcal
+Ni+2 + 2 Cl- = NiCl2
+        log_k 0.96
+        delta_h 0 kcal
 Ni+2 + CO3-2 + H+ = NiHCO3+
-        log_k   12.47
-        delta_h 0       kcal
+        log_k 12.47
+        delta_h 0 kcal
 Ni+2 + CO3-2 = NiCO3
-        log_k   6.87
-        delta_h 0       kcal
-Ni+2 + 2CO3-2 = Ni(CO3)2-2
-        log_k   10.11
-        delta_h 0       kcal
-Ni+2 + 2SO4-2 = Ni(SO4)2-2
-        log_k   1.02
-        delta_h 0       kcal
+        log_k 6.87
+        delta_h 0 kcal
+Ni+2 + 2 CO3-2 = Ni(CO3)2-2
+        log_k 10.11
+        delta_h 0 kcal
+Ni+2 + 2 SO4-2 = Ni(SO4)2-2
+        log_k 1.02
+        delta_h 0 kcal
 Ni+2 + Acetate- = NiAcetate+
-        log_k   1.43
-        delta_h 0       kcal
+        log_k 1.43
+        delta_h 0 kcal
 Ni+2 + Glycine- = NiGlycine+
-        log_k   6.18
-        delta_h 0       kcal
-2Ni+2 + Glycine- = Ni2Glycine+3
-        log_k   11.13
-        delta_h 0       kcal
+        log_k 6.18
+        delta_h 0 kcal
+2 Ni+2 + Glycine- = Ni2Glycine+3
+        log_k 11.13
+        delta_h 0 kcal
 Ni+2 + Salicylate-2 = NiSalicylate
-        log_k   6.95
-        delta_h 0       kcal
-2Ni+2 + Salicylate-2 = Ni2Salicylate+2
-        log_k   11.75
-        delta_h 0       kcal
+        log_k 6.95
+        delta_h 0 kcal
+2 Ni+2 + Salicylate-2 = Ni2Salicylate+2
+        log_k 11.75
+        delta_h 0 kcal
 Ni+2 + Glutamate-2 = NiGlutamate
-        log_k   5.9
-        delta_h 0       kcal
-2Ni+2 + Glutamate-2 = Ni2Glutamate+2
-        log_k   10.34
-        delta_h 0       kcal
+        log_k 5.9
+        delta_h 0 kcal
+2 Ni+2 + Glutamate-2 = Ni2Glutamate+2
+        log_k 10.34
+        delta_h 0 kcal
 Ni+2 + Phthalate-2 = NiPhthalate
-        log_k   2.95
-        delta_h 0       kcal
+        log_k 2.95
+        delta_h 0 kcal
 Ag+ + Br- = AgBr
-        log_k   4.24
-        delta_h 0       kcal
-Ag+ + 2Br- = AgBr2-
-        log_k   7.28
-        delta_h 0       kcal
+        log_k 4.24
+        delta_h 0 kcal
+Ag+ + 2 Br- = AgBr2-
+        log_k 7.28
+        delta_h 0 kcal
 Ag+ + Cl- = AgCl
-        log_k   3.27
-        delta_h -2.68   kcal
-Ag+ + 2Cl- = AgCl2-
-        log_k   5.27
-        delta_h -3.93   kcal
-Ag+ + 3Cl- = AgCl3-2
-        log_k   5.29
-        delta_h 0       kcal
-Ag+ + 4Cl- = AgCl4-3
-        log_k   5.51
-        delta_h 0       kcal
+        log_k 3.27
+        delta_h -2.68 kcal
+Ag+ + 2 Cl- = AgCl2-
+        log_k 5.27
+        delta_h -3.93 kcal
+Ag+ + 3 Cl- = AgCl3-2
+        log_k 5.29
+        delta_h 0 kcal
+Ag+ + 4 Cl- = AgCl4-3
+        log_k 5.51
+        delta_h 0 kcal
 Ag+ + F- = AgF
-        log_k   0.36
-        delta_h -2.83   kcal
+        log_k 0.36
+        delta_h -2.83 kcal
 Ag+ + HS- = AgHS
-        log_k   14.05
-        delta_h 0       kcal
-Ag+ + 2HS- = Ag(HS)2-
-        log_k   18.45
-        delta_h 0       kcal
+        log_k 14.05
+        delta_h 0 kcal
+Ag+ + 2 HS- = Ag(HS)2-
+        log_k 18.45
+        delta_h 0 kcal
 Ag+ + I- = AgI
-        log_k   6.6
-        delta_h 0       kcal
-Ag+ + 2I- = AgI2-
-        log_k   10.68
-        delta_h 0       kcal
+        log_k 6.6
+        delta_h 0 kcal
+Ag+ + 2 I- = AgI2-
+        log_k 10.68
+        delta_h 0 kcal
 Ag+ + H2O = AgOH + H+
-        log_k   -12
-        delta_h 0       kcal
-Ag+ + 2H2O = Ag(OH)2- + 2H+
-        log_k   -24
-        delta_h 0       kcal
+        log_k -12
+        delta_h 0 kcal
+Ag+ + 2 H2O = Ag(OH)2- + 2 H+
+        log_k -24
+        delta_h 0 kcal
 Ag+ + SO4-2 = AgSO4-
-        log_k   1.29
-        delta_h 1.49    kcal
+        log_k 1.29
+        delta_h 1.49 kcal
 Ag+ + NO3- = AgNO3
-        log_k   -0.29
-        delta_h 0       kcal
-Ag+ + 2NO2- = Ag(NO2)2-
-        log_k   2.22
-        delta_h 0       kcal
-Ag+ + 3Br- = AgBr3-2
-        log_k   8.71
-        delta_h 0       kcal
-Ag+ + 3I- = AgI3-2
-        log_k   13.37
-        delta_h -27.03  kcal
-Ag+ + 4I- = AgI4-3
-        log_k   14.08
-        delta_h 0       kcal
-Ag+ + 2HS- = Ag(S4)2-3 + 2H+ 
-        log_k   0.991
-        delta_h 0       kcal
-        -gamma  22      0
+        log_k -0.29
+        delta_h 0 kcal
+Ag+ + 2 NO2- = Ag(NO2)2-
+        log_k 2.22
+        delta_h 0 kcal
+Ag+ + 3 Br- = AgBr3-2
+        log_k 8.71
+        delta_h 0 kcal
+Ag+ + 3 I- = AgI3-2
+        log_k 13.37
+        delta_h -27.03 kcal
+Ag+ + 4 I- = AgI4-3
+        log_k 14.08
+        delta_h 0 kcal
+Ag+ + 2 HS- = Ag(S4)2-3 + 2 H+
+        log_k 0.991
+        delta_h 0 kcal
+        -gamma 22 0
         -no_check
         -mass_balance Ag(S(-2)4)2
-Ag+ + 2HS- = AgS4S5-3 + 2H+ 
-        log_k   0.68
-        delta_h 0       kcal
-        -gamma  24      0
+Ag+ + 2 HS- = AgS4S5-3 + 2 H+
+        log_k 0.68
+        delta_h 0 kcal
+        -gamma 24 0
         -no_check
         -mass_balance AgS(-2)4S(-2)5
-Ag+ + 2HS- = Ag(HS)S4-2 + H+ 
-        log_k   10.431
-        delta_h 0       kcal
-        -gamma  15      0
+Ag+ + 2 HS- = Ag(HS)S4-2 + H+
+        log_k 10.431
+        delta_h 0 kcal
+        -gamma 15 0
         -no_check
         -mass_balance Ag(HS(-2))S(-2)4
 H3AsO3 = H2AsO3- + H+
-        log_k   -9.228
-        delta_h 6.56    kcal
-H3AsO3 = HAsO3-2 + 2H+
-        log_k   -21.33
-        delta_h 14.199  kcal
-H3AsO3 = AsO3-3 + 3H+
-        log_k   -34.744
-        delta_h 20.25   kcal
+        log_k -9.228
+        delta_h 6.56 kcal
+H3AsO3 = HAsO3-2 + 2 H+
+        log_k -21.33
+        delta_h 14.199 kcal
+H3AsO3 = AsO3-3 + 3 H+
+        log_k -34.744
+        delta_h 20.25 kcal
 H3AsO3 + H+ = H4AsO3+
-        log_k   -0.305
-        delta_h 0       kcal
+        log_k -0.305
+        delta_h 0 kcal
 H3AsO4 = H2AsO4- + H+
-        log_k   -2.243
-        delta_h -1.69   kcal
-H3AsO4 = HAsO4-2 + 2H+
-        log_k   -9.001
-        delta_h -0.92   kcal
-H3AsO4 = AsO4-3 + 3H+
-        log_k   -20.597
-        delta_h 3.43    kcal
+        log_k -2.243
+        delta_h -1.69 kcal
+H3AsO4 = HAsO4-2 + 2 H+
+        log_k -9.001
+        delta_h -0.92 kcal
+H3AsO4 = AsO4-3 + 3 H+
+        log_k -20.597
+        delta_h 3.43 kcal
 Sb(OH)3 = HSbO2 + H2O
-        log_k   -0.0073
-        delta_h -0.015  kcal
-Sb(OH)3 + F- + H+ = SbOF + 2H2O
-        log_k   6.1864
-        delta_h 0       kcal
+        log_k -0.0073
+        delta_h -0.015 kcal
+Sb(OH)3 + F- + H+ = SbOF + 2 H2O
+        log_k 6.1864
+        delta_h 0 kcal
 Sb(OH)3 + F- + H+ = Sb(OH)2F + H2O
-        log_k   6.1937
-        delta_h 0       kcal
-Sb(OH)3 + H+ = SbO+ + 2H2O
-        log_k   0.9228
-        delta_h 1.97    kcal
+        log_k 6.1937
+        delta_h 0 kcal
+Sb(OH)3 + H+ = SbO+ + 2 H2O
+        log_k 0.9228
+        delta_h 1.97 kcal
 Sb(OH)3 = SbO2- + H2O + H+
-        log_k   -11.8011
-        delta_h 16.775  kcal
+        log_k -11.8011
+        delta_h 16.775 kcal
 Sb(OH)3 + H+ = Sb(OH)2+ + H2O
-        log_k   1.3853
-        delta_h 0       kcal
-2Sb(OH)3 + 4HS- + 2H+ = Sb2S4-2 + 6H2O
-        log_k   49.3005
-        delta_h -75.68  kcal
-Sb(OH)6- = SbO3- + 3H2O
-        log_k   2.9319
-        delta_h 0       kcal
-Sb(OH)6- + 2H+ = SbO2+ + 4H2O
-        log_k   2.3895
-        delta_h 0       kcal
+        log_k 1.3853
+        delta_h 0 kcal
+2 Sb(OH)3 + 4 HS- + 2 H+ = Sb2S4-2 + 6 H2O
+        log_k 49.3005
+        delta_h -75.68 kcal
+Sb(OH)6- = SbO3- + 3 H2O
+        log_k 2.9319
+        delta_h 0 kcal
+Sb(OH)6- + 2 H+ = SbO2+ + 4 H2O
+        log_k 2.3895
+        delta_h 0 kcal
 Sb(OH)3 + H2O = Sb(OH)4- + H+
-        log_k   -12.0429
-        delta_h 16.695  kcal
+        log_k -12.0429
+        delta_h 16.695 kcal
 CO3-2 + H+ = HCO3-
-        log_k   10.33
-        delta_h -3.617  kcal
-        -gamma  5.4     0
-        -analytical -6.498     0.02379    2902.39
-CO3-2 + 2H+ = H2CO3
-        log_k   16.681
-        delta_h -2.247  kcal
+        log_k 10.33
+        delta_h -3.617 kcal
+        -gamma 5.4 0
+        -analytical -6.498 0.02379 2902.39
+CO3-2 + 2 H+ = H2CO3
+        log_k 16.681
+        delta_h -2.247 kcal
 SO4-2 + H+ = HSO4-
-        log_k   1.987
-        delta_h 4.91    kcal
-        -gamma  4.5     0
-        -analytical -5.3505    0.0183412  557.2461
+        log_k 1.987
+        delta_h 4.91 kcal
+        -gamma 4.5 0
+        -analytical -5.3505 0.0183412 557.2461
 F- + H+ = HF
-        log_k   3.169
-        delta_h 3.46    kcal
-2F- + H+ = HF2-
-        log_k   3.749
-        delta_h 4.55    kcal
-        -gamma  3.5     0
-2F- + 2H+ = H2F2
-        log_k   6.768
-        delta_h 0       kcal
+        log_k 3.169
+        delta_h 3.46 kcal
+2 F- + H+ = HF2-
+        log_k 3.749
+        delta_h 4.55 kcal
+        -gamma 3.5 0
+2 F- + 2 H+ = H2F2
+        log_k 6.768
+        delta_h 0 kcal
 PO4-3 + H+ = HPO4-2
-        log_k   12.346
-        delta_h -3.53   kcal
-        -gamma  5       0
-PO4-3 + 2H+ = H2PO4-
-        log_k   19.553
-        delta_h -4.52   kcal
-        -gamma  5.4     0
-PO4-3 + 3H+ = H3PO4
-        log_k   21.7
-        delta_h 0       kcal
+        log_k 12.346
+        delta_h -3.53 kcal
+        -gamma 5 0
+PO4-3 + 2 H+ = H2PO4-
+        log_k 19.553
+        delta_h -4.52 kcal
+        -gamma 5.4 0
+PO4-3 + 3 H+ = H3PO4
+        log_k 21.7
+        delta_h 0 kcal
 HS- + H+ = H2S
-        log_k   6.994
-        delta_h -5.3    kcal
-        -analytical -11.17     0.02386    3279.0
+        log_k 6.994
+        delta_h -5.3 kcal
+        -analytical -11.17 0.02386 3279
 HS- = S-2 + H+
-        log_k   -12.918
-        delta_h 12.1    kcal
-        -gamma  5       0
+        log_k -12.918
+        delta_h 12.1 kcal
+        -gamma 5 0
 U+4 + H2O = UOH+3 + H+
-        log_k   -0.656
-        delta_h 11.715  kcal
-        -analytical -9.16      0.0285
-U+4 + 2H2O = U(OH)2+2 + 2H+
-        log_k   -2.27
-        delta_h 17.73   kcal
-U+4 + 3H2O = U(OH)3+ + 3H+
-        log_k   -4.935
-        delta_h 22.645  kcal
-U+4 + 4H2O = U(OH)4 + 4H+
-        log_k   -8.498
-        delta_h 24.76   kcal
-U+4 + 5H2O = U(OH)5- + 5H+
-        log_k   -13.12
-        delta_h 27.575  kcal
-6U+4 + 15H2O = U6(OH)15+9 + 15H+
-        log_k   -17.229
-        delta_h 0       kcal
+        log_k -0.656
+        delta_h 11.715 kcal
+        -analytical -9.16 0.0285
+U+4 + 2 H2O = U(OH)2+2 + 2 H+
+        log_k -2.27
+        delta_h 17.73 kcal
+U+4 + 3 H2O = U(OH)3+ + 3 H+
+        log_k -4.935
+        delta_h 22.645 kcal
+U+4 + 4 H2O = U(OH)4 + 4 H+
+        log_k -8.498
+        delta_h 24.76 kcal
+U+4 + 5 H2O = U(OH)5- + 5 H+
+        log_k -13.12
+        delta_h 27.575 kcal
+6 U+4 + 15 H2O = U6(OH)15+9 + 15 H+
+        log_k -17.229
+        delta_h 0 kcal
 U+4 + F- = UF+3
-        log_k   8.659
-        delta_h 5.05    kcal
-U+4 + 2F- = UF2+2
-        log_k   14.457
-        delta_h 7.2     kcal
-U+4 + 3F- = UF3+
-        log_k   19.115
-        delta_h 7.15    kcal
-U+4 + 4F- = UF4
-        log_k   23.64
-        delta_h 4.6     kcal
-U+4 + 5F- = UF5-
-        log_k   25.238
-        delta_h 4.85    kcal
-U+4 + 6F- = UF6-2
-        log_k   27.718
-        delta_h 3.3     kcal
+        log_k 8.659
+        delta_h 5.05 kcal
+U+4 + 2 F- = UF2+2
+        log_k 14.457
+        delta_h 7.2 kcal
+U+4 + 3 F- = UF3+
+        log_k 19.115
+        delta_h 7.15 kcal
+U+4 + 4 F- = UF4
+        log_k 23.64
+        delta_h 4.6 kcal
+U+4 + 5 F- = UF5-
+        log_k 25.238
+        delta_h 4.85 kcal
+U+4 + 6 F- = UF6-2
+        log_k 27.718
+        delta_h 3.3 kcal
 U+4 + Cl- = UCl+3
-        log_k   1.338
-        delta_h 9.933   kcal
+        log_k 1.338
+        delta_h 9.933 kcal
 U+4 + SO4-2 = USO4+2
-        log_k   5.461
-        delta_h 3.7     kcal
-U+4 + 2SO4-2 = U(SO4)2
-        log_k   9.749
-        delta_h 7.6     kcal
+        log_k 5.461
+        delta_h 3.7 kcal
+U+4 + 2 SO4-2 = U(SO4)2
+        log_k 9.749
+        delta_h 7.6 kcal
 U+4 + PO4-3 + H+ = UHPO4+2
-        log_k   24.443
-        delta_h 7.5     kcal
-U+4 + 2PO4-3 + 2H+ = U(HPO4)2
-        log_k   46.833
-        delta_h 1.7     kcal
-U+4 + 3PO4-3 + 3H+ = U(HPO4)3-2
-        log_k   67.564
-        delta_h -7.8    kcal
-U+4 + 4PO4-3 + 4H+ = U(HPO4)4-4
-        log_k   88.483
-        delta_h -26.5   kcal
+        log_k 24.443
+        delta_h 7.5 kcal
+U+4 + 2 PO4-3 + 2 H+ = U(HPO4)2
+        log_k 46.833
+        delta_h 1.7 kcal
+U+4 + 3 PO4-3 + 3 H+ = U(HPO4)3-2
+        log_k 67.564
+        delta_h -7.8 kcal
+U+4 + 4 PO4-3 + 4 H+ = U(HPO4)4-4
+        log_k 88.483
+        delta_h -26.5 kcal
 UO2+2 + H2O = UO2OH+ + H+
-        log_k   -5.09
-        delta_h 10.216  kcal
-2UO2+2 + 2H2O = (UO2)2(OH)2+2 + 2H+
-        log_k   -5.645
-        delta_h 10.23   kcal
-3UO2+2 + 5H2O = (UO2)3(OH)5+ + 5H+
-        log_k   -15.593
-        delta_h 25.075  kcal
+        log_k -5.09
+        delta_h 10.216 kcal
+2 UO2+2 + 2 H2O = (UO2)2(OH)2+2 + 2 H+
+        log_k -5.645
+        delta_h 10.23 kcal
+3 UO2+2 + 5 H2O = (UO2)3(OH)5+ + 5 H+
+        log_k -15.593
+        delta_h 25.075 kcal
 UO2+2 + CO3-2 = UO2CO3
-        log_k   10.071
-        delta_h 0.84    kcal
-        -analytical -9.56      0.03434    2809.0
-UO2+2 + 2CO3-2 = UO2(CO3)2-2
-        log_k   17.008
-        delta_h 3.48    kcal
-        -analytical 14.14      0.0096
-UO2+2 + 3CO3-2 = UO2(CO3)3-4
-        log_k   21.384
-        delta_h -8.78   kcal
+        log_k 10.071
+        delta_h 0.84 kcal
+        -analytical -9.56 0.03434 2809
+UO2+2 + 2 CO3-2 = UO2(CO3)2-2
+        log_k 17.008
+        delta_h 3.48 kcal
+        -analytical 14.14 0.0096
+UO2+2 + 3 CO3-2 = UO2(CO3)3-4
+        log_k 21.384
+        delta_h -8.78 kcal
 UO2+2 + F- = UO2F+
-        log_k   5.105
-        delta_h -0.45   kcal
-UO2+2 + 2F- = UO2F2
-        log_k   8.92
-        delta_h -0.9    kcal
-UO2+2 + 3F- = UO2F3-
-        log_k   11.364
-        delta_h -0.85   kcal
-UO2+2 + 4F- = UO2F4-2
-        log_k   12.607
-        delta_h -1.1    kcal
+        log_k 5.105
+        delta_h -0.45 kcal
+UO2+2 + 2 F- = UO2F2
+        log_k 8.92
+        delta_h -0.9 kcal
+UO2+2 + 3 F- = UO2F3-
+        log_k 11.364
+        delta_h -0.85 kcal
+UO2+2 + 4 F- = UO2F4-2
+        log_k 12.607
+        delta_h -1.1 kcal
 UO2+2 + Cl- = UO2Cl+
-        log_k   0.22
-        delta_h 1.233   kcal
+        log_k 0.22
+        delta_h 1.233 kcal
 UO2+2 + SO4-2 = UO2SO4
-        log_k   2.709
-        delta_h 5.1     kcal
-# Minteq a_e has more constants than phreeqc, can not use     
+        log_k 2.709
+        delta_h 5.1 kcal
+# Minteq a_e has more constants than phreeqc, can not use
 #       -analytical 11.384     -0.07088   0.0        0.0        1.40277E-4
-UO2+2 + 2SO4-2 = UO2(SO4)2-2
-        log_k   4.183
-        delta_h 6.1     kcal
-# Minteq a_e has more constants than phreeqc, can not use     
+UO2+2 + 2 SO4-2 = UO2(SO4)2-2
+        log_k 4.183
+        delta_h 6.1 kcal
+# Minteq a_e has more constants than phreeqc, can not use
 #       -analytical 12.130     -0.068297  0.0        0.0        1.3987E-04
 UO2+2 + PO4-3 + H+ = UO2HPO4
-        log_k   20.814
-        delta_h -2.1    kcal
-UO2+2 + 2PO4-3 + 2H+ = UO2(HPO4)2-2
-        log_k   42.988
+        log_k 20.814
+        delta_h -2.1 kcal
+UO2+2 + 2 PO4-3 + 2 H+ = UO2(HPO4)2-2
+        log_k 42.988
         delta_h -11.399 kcal
-UO2+2 + PO4-3 + 2H+ = UO2H2PO4+
-        log_k   22.643
-        delta_h -3.7    kcal
-UO2+2 + 2PO4-3 + 4H+ = UO2(H2PO4)2
-        log_k   44.7
-        delta_h -16.5   kcal
-UO2+2 + 3PO4-3 + 6H+ = UO2(H2PO4)3-
-        log_k   66.245
-        delta_h -28.6   kcal
+UO2+2 + PO4-3 + 2 H+ = UO2H2PO4+
+        log_k 22.643
+        delta_h -3.7 kcal
+UO2+2 + 2 PO4-3 + 4 H+ = UO2(H2PO4)2
+        log_k 44.7
+        delta_h -16.5 kcal
+UO2+2 + 3 PO4-3 + 6 H+ = UO2(H2PO4)3-
+        log_k 66.245
+        delta_h -28.6 kcal
 UO2+2 + H4SiO4 = UO2H3SiO4+ + H+
-        log_k   -2.4
-        delta_h 0       kcal
-HS- = S2-2 + H+ 
-        log_k   -14.528
-        delta_h 11.4    kcal
+        log_k -2.4
+        delta_h 0 kcal
+HS- = S2-2 + H+
+        log_k -14.528
+        delta_h 11.4 kcal
         -no_check
         -mass_balance S(-2)2
-HS- = S3-2 + H+ 
-        log_k   -13.282
-        delta_h 10.4    kcal
+HS- = S3-2 + H+
+        log_k -13.282
+        delta_h 10.4 kcal
         -no_check
         -mass_balance S(-2)3
-HS- = S4-2 + H+ 
-        log_k   -9.829
-        delta_h 9.7     kcal
+HS- = S4-2 + H+
+        log_k -9.829
+        delta_h 9.7 kcal
         -no_check
         -mass_balance S(-2)4
-HS- = S5-2 + H+ 
-        log_k   -9.595
-        delta_h 9.3     kcal
+HS- = S5-2 + H+
+        log_k -9.595
+        delta_h 9.3 kcal
         -no_check
         -mass_balance S(-2)5
-HS- = S6-2 + H+ 
-        log_k   -9.881
-        delta_h 0       kcal
+HS- = S6-2 + H+
+        log_k -9.881
+        delta_h 0 kcal
         -no_check
         -mass_balance S(-2)6
 V+2 + H2O = VOH+ + H+
-        log_k   -5.64
-        delta_h 0       kcal
+        log_k -5.64
+        delta_h 0 kcal
 V+3 + H2O = VOH+2 + H+
-        log_k   -2.3
-        delta_h 9.35    kcal
-V+3 + 2H2O = V(OH)2+ + 2H+
-        log_k   -5.83
-        delta_h 0       kcal
-V+3 + 3H2O = V(OH)3 + 3H+
-        log_k   -11.02
-        delta_h 0       kcal
+        log_k -2.3
+        delta_h 9.35 kcal
+V+3 + 2 H2O = V(OH)2+ + 2 H+
+        log_k -5.83
+        delta_h 0 kcal
+V+3 + 3 H2O = V(OH)3 + 3 H+
+        log_k -11.02
+        delta_h 0 kcal
 V+3 + SO4-2 = VSO4+
-        log_k   1.44
-        delta_h 0       kcal
-2V+3 + 3H2O = V2(OH)3+3 + 3H+
-        log_k   -7.5
-        delta_h 0       kcal
-2V+3 + 2H2O = V2(OH)2+4 + 2H+
-        log_k   -3.75
-        delta_h 0       kcal
-VO+2 + 2H2O = V(OH)3+ + H+
-        log_k   -5.67
-        delta_h 0       kcal
-2VO+2 + 2H2O = H2V2O4+2 + 2H+
-        log_k   -6.44
-        delta_h 0       kcal
+        log_k 1.44
+        delta_h 0 kcal
+2 V+3 + 3 H2O = V2(OH)3+3 + 3 H+
+        log_k -7.5
+        delta_h 0 kcal
+2 V+3 + 2 H2O = V2(OH)2+4 + 2 H+
+        log_k -3.75
+        delta_h 0 kcal
+VO+2 + 2 H2O = V(OH)3+ + H+
+        log_k -5.67
+        delta_h 0 kcal
+2 VO+2 + 2 H2O = H2V2O4+2 + 2 H+
+        log_k -6.44
+        delta_h 0 kcal
 VO+2 + F- = VOF+
-        log_k   3.34
-        delta_h 1.9     kcal
-VO+2 + 2F- = VOF2
-        log_k   5.74
-        delta_h 3.5     kcal
-VO+2 + 3F- = VOF3-
-        log_k   7.3
-        delta_h 4.9     kcal
-VO+2 + 4F- = VOF4-2
-        log_k   8.11
-        delta_h 6.4     kcal
+        log_k 3.34
+        delta_h 1.9 kcal
+VO+2 + 2 F- = VOF2
+        log_k 5.74
+        delta_h 3.5 kcal
+VO+2 + 3 F- = VOF3-
+        log_k 7.3
+        delta_h 4.9 kcal
+VO+2 + 4 F- = VOF4-2
+        log_k 8.11
+        delta_h 6.4 kcal
 VO+2 + SO4-2 = VOSO4
-        log_k   2.45
-        delta_h 3.72    kcal
+        log_k 2.45
+        delta_h 3.72 kcal
 VO+2 + Cl- = VOCl+
-        log_k   0.02
-        delta_h 0       kcal
-VO2+ + 2H2O = H3VO4 + H+
-        log_k   -3.3
-        delta_h 10.63   kcal
-VO2+ + 2H2O = H2VO4- + 2H+
-        log_k   -7.09
-        delta_h 11.33   kcal
-VO2+ + 2H2O = HVO4-2 + 3H+
-        log_k   -15.15
-        delta_h 14.93   kcal
-VO2+ + 2H2O = VO4-3 + 4H+
-        log_k   -28.4
-        delta_h 19.53   kcal
-2VO2+ + 3H2O = V2O7-4 + 6H+
-        log_k   -29.08
-        delta_h 0       kcal
-2VO2+ + 3H2O = HV2O7-3 + 5H+
-        log_k   -16.32
-        delta_h 0       kcal
-2VO2+ + 3H2O = H3V2O7- + 3H+
-        log_k   -3.79
-        delta_h 0       kcal
-3VO2+ + 3H2O = V3O9-3 + 6H+
-        log_k   -15.88
-        delta_h 0       kcal
-4VO2+ + 4H2O = V4O12-4 + 8H+
-        log_k   -20.79
-        delta_h 0       kcal
-10VO2+ + 8H2O = V10O28-6 + 16H+
-        log_k   -17.53
-        delta_h 0       kcal
-10VO2+ + 8H2O = HV10O28-5 + 15H+
-        log_k   -11.35
-        delta_h 21.52   kcal
-10VO2+ + 8H2O = H2V10O28-4 + 14H+
-        log_k   -7.71
-        delta_h 0       kcal
+        log_k 0.02
+        delta_h 0 kcal
+VO2+ + 2 H2O = H3VO4 + H+
+        log_k -3.3
+        delta_h 10.63 kcal
+VO2+ + 2 H2O = H2VO4- + 2 H+
+        log_k -7.09
+        delta_h 11.33 kcal
+VO2+ + 2 H2O = HVO4-2 + 3 H+
+        log_k -15.15
+        delta_h 14.93 kcal
+VO2+ + 2 H2O = VO4-3 + 4 H+
+        log_k -28.4
+        delta_h 19.53 kcal
+2 VO2+ + 3 H2O = V2O7-4 + 6 H+
+        log_k -29.08
+        delta_h 0 kcal
+2 VO2+ + 3 H2O = HV2O7-3 + 5 H+
+        log_k -16.32
+        delta_h 0 kcal
+2 VO2+ + 3 H2O = H3V2O7- + 3 H+
+        log_k -3.79
+        delta_h 0 kcal
+3 VO2+ + 3 H2O = V3O9-3 + 6 H+
+        log_k -15.88
+        delta_h 0 kcal
+4 VO2+ + 4 H2O = V4O12-4 + 8 H+
+        log_k -20.79
+        delta_h 0 kcal
+10 VO2+ + 8 H2O = V10O28-6 + 16 H+
+        log_k -17.53
+        delta_h 0 kcal
+10 VO2+ + 8 H2O = HV10O28-5 + 15 H+
+        log_k -11.35
+        delta_h 21.52 kcal
+10 VO2+ + 8 H2O = H2V10O28-4 + 14 H+
+        log_k -7.71
+        delta_h 0 kcal
 VO2+ + F- = VO2F
-        log_k   3.12
-        delta_h 0       kcal
-VO2+ + 2F- = VO2F2-
-        log_k   5.67
-        delta_h 0       kcal
-VO2+ + 3F- = VO2F3-2
-        log_k   6.97
-        delta_h 0       kcal
-VO2+ + 4F- = VO2F4-3
-        log_k   7.07
-        delta_h 0       kcal
+        log_k 3.12
+        delta_h 0 kcal
+VO2+ + 2 F- = VO2F2-
+        log_k 5.67
+        delta_h 0 kcal
+VO2+ + 3 F- = VO2F3-2
+        log_k 6.97
+        delta_h 0 kcal
+VO2+ + 4 F- = VO2F4-3
+        log_k 7.07
+        delta_h 0 kcal
 VO2+ + SO4-2 = VO2SO4-
-        log_k   1.71
-        delta_h 0       kcal
+        log_k 1.71
+        delta_h 0 kcal
 VO2+ + NO3- = VO2NO3
-        log_k   -0.43
-        delta_h 0       kcal
+        log_k -0.43
+        delta_h 0 kcal
 Tl+ + H2O = TlOH + H+
-        log_k   -13.1717
-        delta_h 13.935  kcal
+        log_k -13.1717
+        delta_h 13.935 kcal
 Tl+ + F- = TlF
-        log_k   -0.4251
-        delta_h 0       kcal
+        log_k -0.4251
+        delta_h 0 kcal
 Tl+ + Cl- = TlCl
-        log_k   0.6824
-        delta_h -1.147  kcal
-Tl+ + 2Cl- = TlCl2-
-        log_k   0.2434
-        delta_h 0       kcal
+        log_k 0.6824
+        delta_h -1.147 kcal
+Tl+ + 2 Cl- = TlCl2-
+        log_k 0.2434
+        delta_h 0 kcal
 Tl+ + Br- = TlBr
-        log_k   0.9477
-        delta_h -2.461  kcal
-Tl+ + 2Br- = TlBr2-
-        log_k   0.9719
-        delta_h 2.998   kcal
+        log_k 0.9477
+        delta_h -2.461 kcal
+Tl+ + 2 Br- = TlBr2-
+        log_k 0.9719
+        delta_h 2.998 kcal
 Tl+ + Br- + Cl- = TlBrCl-
-        log_k   0.8165
-        delta_h 0       kcal
+        log_k 0.8165
+        delta_h 0 kcal
 Tl+ + I- = TlI
-        log_k   1.4279
-        delta_h 0       kcal
-Tl+ + 2I- = TlI2-
-        log_k   1.8588
-        delta_h 0       kcal
+        log_k 1.4279
+        delta_h 0 kcal
+Tl+ + 2 I- = TlI2-
+        log_k 1.8588
+        delta_h 0 kcal
 Tl+ + I- + Br- = TlIBr-
-        log_k   2.185
-        delta_h 0       kcal
+        log_k 2.185
+        delta_h 0 kcal
 Tl+ + SO4-2 = TlSO4-
-        log_k   1.3853
-        delta_h -0.22   kcal
+        log_k 1.3853
+        delta_h -0.22 kcal
 Tl+ + NO3- = TlNO3
-        log_k   0.3665
-        delta_h -0.65   kcal
+        log_k 0.3665
+        delta_h -0.65 kcal
 Tl+ + NO2- = TlNO2
-        log_k   0.9969
-        delta_h 0       kcal
+        log_k 0.9969
+        delta_h 0 kcal
 Tl+ + HS- = TlHS
-        log_k   1.8178
-        delta_h 0       kcal
-2Tl+ + HS- = Tl2HS+
-        log_k   7.6979
-        delta_h 0       kcal
-2Tl+ + 3HS- + H2O = Tl2OH(HS)3-2 + H+
-        log_k   1.0044
-        delta_h 0       kcal
-2Tl+ + 2HS- + 2H2O = Tl2(OH)2(HS)2-2 + 2H+
-        log_k   -11.0681
-        delta_h 0       kcal
-Tl(OH)3 + 3H+ = Tl+3 + 3H2O
-        log_k   4.7424
-        delta_h 0       kcal
-Tl(OH)3 + 2H+ = TlOH+2 + 2H2O
-        log_k   3.577
-        delta_h 0       kcal
+        log_k 1.8178
+        delta_h 0 kcal
+2 Tl+ + HS- = Tl2HS+
+        log_k 7.6979
+        delta_h 0 kcal
+2 Tl+ + 3 HS- + H2O = Tl2OH(HS)3-2 + H+
+        log_k 1.0044
+        delta_h 0 kcal
+2 Tl+ + 2 HS- + 2 H2O = Tl2(OH)2(HS)2-2 + 2 H+
+        log_k -11.0681
+        delta_h 0 kcal
+Tl(OH)3 + 3 H+ = Tl+3 + 3 H2O
+        log_k 4.7424
+        delta_h 0 kcal
+Tl(OH)3 + 2 H+ = TlOH+2 + 2 H2O
+        log_k 3.577
+        delta_h 0 kcal
 Tl(OH)3 + H+ = Tl(OH)2+ + H2O
-        log_k   2.1183
-        delta_h 0       kcal
+        log_k 2.1183
+        delta_h 0 kcal
 Tl(OH)3 + H2O = Tl(OH)4- + H+
-        log_k   -10.2545
-        delta_h 0       kcal
-Tl(OH)3 + Cl- + 3H+ = TlCl+2 + 3H2O
-        log_k   12.2342
-        delta_h 0       kcal
-Tl(OH)3 + 2Cl- + 3H+ = TlCl2+ + 3H2O
-        log_k   18.0402
-        delta_h 0       kcal
-Tl(OH)3 + 3Cl- + 3H+ = TlCl3 + 3H2O
-        log_k   21.4273
-        delta_h 0       kcal
-Tl(OH)3 + 4Cl- + 3H+ = TlCl4- + 3H2O
-        log_k   24.2281
-        delta_h 0       kcal
-Tl(OH)3 + Br- + 3H+ = TlBr+2 + 3H2O
-        log_k   14.2221
-        delta_h 0       kcal
-Tl(OH)3 + 2Br- + 3H+ = TlBr2+ + 3H2O
-        log_k   21.5761
-        delta_h 0       kcal
-Tl(OH)3 + 3Br- + 3H+ = TlBr3 + 3H2O
-        log_k   27.0244
-        delta_h 0       kcal
-Tl(OH)3 + 4Br- + 3H+ = TlBr4- + 3H2O
-        log_k   31.1533
-        delta_h 0       kcal
-Tl(OH)3 + 4I- + 3H+ = TlI4- + 3H2O
-        log_k   34.7596
-        delta_h 0       kcal
-Tl(OH)3 + NO3- + 3H+ = TlNO3+2 + 3H2O
-        log_k   7.0073
-        delta_h 0       kcal
-Tl(OH)3 + Cl- + 2H+ = TlOHCl+ + 2H2O
-        log_k   10.629
-        delta_h 0       kcal
+        log_k -10.2545
+        delta_h 0 kcal
+Tl(OH)3 + Cl- + 3 H+ = TlCl+2 + 3 H2O
+        log_k 12.2342
+        delta_h 0 kcal
+Tl(OH)3 + 2 Cl- + 3 H+ = TlCl2+ + 3 H2O
+        log_k 18.0402
+        delta_h 0 kcal
+Tl(OH)3 + 3 Cl- + 3 H+ = TlCl3 + 3 H2O
+        log_k 21.4273
+        delta_h 0 kcal
+Tl(OH)3 + 4 Cl- + 3 H+ = TlCl4- + 3 H2O
+        log_k 24.2281
+        delta_h 0 kcal
+Tl(OH)3 + Br- + 3 H+ = TlBr+2 + 3 H2O
+        log_k 14.2221
+        delta_h 0 kcal
+Tl(OH)3 + 2 Br- + 3 H+ = TlBr2+ + 3 H2O
+        log_k 21.5761
+        delta_h 0 kcal
+Tl(OH)3 + 3 Br- + 3 H+ = TlBr3 + 3 H2O
+        log_k 27.0244
+        delta_h 0 kcal
+Tl(OH)3 + 4 Br- + 3 H+ = TlBr4- + 3 H2O
+        log_k 31.1533
+        delta_h 0 kcal
+Tl(OH)3 + 4 I- + 3 H+ = TlI4- + 3 H2O
+        log_k 34.7596
+        delta_h 0 kcal
+Tl(OH)3 + NO3- + 3 H+ = TlNO3+2 + 3 H2O
+        log_k 7.0073
+        delta_h 0 kcal
+Tl(OH)3 + Cl- + 2 H+ = TlOHCl+ + 2 H2O
+        log_k 10.629
+        delta_h 0 kcal
 HSe- = Se-2 + H+
-        log_k   -14.9529
-        delta_h 11.5    kcal
+        log_k -14.9529
+        delta_h 11.5 kcal
 HSe- + H+ = H2Se
-        log_k   3.8115
-        delta_h 0.8     kcal
+        log_k 3.8115
+        delta_h 0.8 kcal
 HSe- + Mn+2 = MnSe + H+
-        log_k   -6.7435
-        delta_h 0       kcal
-HSe- + 2Ag+ = Ag2Se + H+
-        log_k   34.0677
-        delta_h 0       kcal
-2HSe- + Ag+ + H2O = AgOH(Se)2-4 + 3H+
-        log_k   -18.6237
-        delta_h 0       kcal
+        log_k -6.7435
+        delta_h 0 kcal
+HSe- + 2 Ag+ = Ag2Se + H+
+        log_k 34.0677
+        delta_h 0 kcal
+2 HSe- + Ag+ + H2O = AgOH(Se)2-4 + 3 H+
+        log_k -18.6237
+        delta_h 0 kcal
 HSeO3- = SeO3-2 + H+
-        log_k   -8.48
-        delta_h 1.28    kcal
+        log_k -8.48
+        delta_h 1.28 kcal
 HSeO3- + H+ = H2SeO3
-        log_k   2.65
-        delta_h 1.69    kcal
+        log_k 2.65
+        delta_h 1.69 kcal
 HSeO3- + Fe+3 = FeHSeO3+2
-        log_k   3.61
-        delta_h 0       kcal
+        log_k 3.61
+        delta_h 0 kcal
 HSeO3- + Ag+ = AgSeO3- + H+
-        log_k   -5.5985
-        delta_h 0       kcal
-2HSeO3- + Ag+ = Ag(SeO3)2-3 + 2H+
-        log_k   -13.2
-        delta_h 0       kcal
-2HSeO3- + Cd+2 = Cd(SeO3)2-2 + 2H+
-        log_k   -11.189
-        delta_h 0       kcal
+        log_k -5.5985
+        delta_h 0 kcal
+2 HSeO3- + Ag+ = Ag(SeO3)2-3 + 2 H+
+        log_k -13.2
+        delta_h 0 kcal
+2 HSeO3- + Cd+2 = Cd(SeO3)2-2 + 2 H+
+        log_k -11.189
+        delta_h 0 kcal
 SeO4-2 + H+ = HSeO4-
-        log_k   1.9058
-        delta_h 4.2     kcal
+        log_k 1.9058
+        delta_h 4.2 kcal
 SeO4-2 + Mn+2 = MnSeO4
-        log_k   2.4188
-        delta_h 3.46    kcal
+        log_k 2.4188
+        delta_h 3.46 kcal
 SeO4-2 + Ni+2 = NiSeO4
-        log_k   2.6387
-        delta_h 3.5     kcal
+        log_k 2.6387
+        delta_h 3.5 kcal
 SeO4-2 + Cd+2 = CdSeO4
-        log_k   2.2415
-        delta_h 0       kcal
+        log_k 2.2415
+        delta_h 0 kcal
 SeO4-2 + Zn+2 = ZnSeO4
-        log_k   2.2019
-        delta_h 0       kcal
-2SeO4-2 + Zn+2 = Zn(SeO4)2-2
-        log_k   -0.0704
-        delta_h 0       kcal
-Hg(OH)2 + 2H+ = Hg+2 + 2H2O
-        log_k   6.097
-        delta_h -11.06  kcal
-Hg(OH)2 + Br- + 2H+ = HgBr+ + 2H2O
-        log_k   15.8347
-        delta_h 0       kcal
-Hg(OH)2 + 2Br- + 2H+ = HgBr2 + 2H2O
-        log_k   23.6065
+        log_k 2.2019
+        delta_h 0 kcal
+2 SeO4-2 + Zn+2 = Zn(SeO4)2-2
+        log_k -0.0704
+        delta_h 0 kcal
+Hg(OH)2 + 2 H+ = Hg+2 + 2 H2O
+        log_k 6.097
+        delta_h -11.06 kcal
+Hg(OH)2 + Br- + 2 H+ = HgBr+ + 2 H2O
+        log_k 15.8347
+        delta_h 0 kcal
+Hg(OH)2 + 2 Br- + 2 H+ = HgBr2 + 2 H2O
+        log_k 23.6065
         delta_h -30.832 kcal
-Hg(OH)2 + 2H+ + 3Br- = HgBr3- + 2H2O
-        log_k   25.7857
-        delta_h 0       kcal
-Hg(OH)2 + 2H+ + 4Br- = HgBr4-2 + 2H2O
-        log_k   27.0633
-        delta_h 0       kcal
-Hg(OH)2 + Br- + Cl- + 2H+ = HgBrCl + 2H2O
-        log_k   22.0145
-        delta_h 0       kcal
-Hg(OH)2 + Br- + I- + 2H+ = HgBrI + 2H2O
-        log_k   27.1212
-        delta_h 0       kcal
-Hg(OH)2 + Br- + 3I- + 2H+ = HgBrI3-2 + 2H2O
-        log_k   34.2135
-        delta_h 0       kcal
-Hg(OH)2 + 2Br- + 2I- + 2H+ = HgBr2I2-2 + 2H2O
-        log_k   32.3994
-        delta_h 0       kcal
-Hg(OH)2 + 3Br- + I- + 2H+ = HgBr3I-2 + 2H2O
-        log_k   30.1528
-        delta_h 0       kcal
+Hg(OH)2 + 2 H+ + 3 Br- = HgBr3- + 2 H2O
+        log_k 25.7857
+        delta_h 0 kcal
+Hg(OH)2 + 2 H+ + 4 Br- = HgBr4-2 + 2 H2O
+        log_k 27.0633
+        delta_h 0 kcal
+Hg(OH)2 + Br- + Cl- + 2 H+ = HgBrCl + 2 H2O
+        log_k 22.0145
+        delta_h 0 kcal
+Hg(OH)2 + Br- + I- + 2 H+ = HgBrI + 2 H2O
+        log_k 27.1212
+        delta_h 0 kcal
+Hg(OH)2 + Br- + 3 I- + 2 H+ = HgBrI3-2 + 2 H2O
+        log_k 34.2135
+        delta_h 0 kcal
+Hg(OH)2 + 2 Br- + 2 I- + 2 H+ = HgBr2I2-2 + 2 H2O
+        log_k 32.3994
+        delta_h 0 kcal
+Hg(OH)2 + 3 Br- + I- + 2 H+ = HgBr3I-2 + 2 H2O
+        log_k 30.1528
+        delta_h 0 kcal
 Hg(OH)2 + Br- + H+ = HgBrOH + H2O
-        log_k   11.598
-        delta_h 0       kcal
-Hg(OH)2 + Cl- + 2H+ = HgCl+ + 2H2O
-        log_k   12.85
-        delta_h 0       kcal
-Hg(OH)2 + 2Cl- + 2H+ = HgCl2 + 2H2O
-        log_k   19.2203
-        delta_h 0       kcal
-Hg(OH)2 + 3Cl- + 2H+ = HgCl3- + 2H2O
-        log_k   20.1226
-        delta_h 0       kcal
-Hg(OH)2 + 4Cl- + 2H+ = HgCl4-2 + 2H2O
-        log_k   20.5338
-        delta_h 0       kcal
-Hg(OH)2 + Cl- + I- + 2H+ = HgClI + 2H2O
-        log_k   25.3532
-        delta_h 0       kcal
+        log_k 11.598
+        delta_h 0 kcal
+Hg(OH)2 + Cl- + 2 H+ = HgCl+ + 2 H2O
+        log_k 12.85
+        delta_h 0 kcal
+Hg(OH)2 + 2 Cl- + 2 H+ = HgCl2 + 2 H2O
+        log_k 19.2203
+        delta_h 0 kcal
+Hg(OH)2 + 3 Cl- + 2 H+ = HgCl3- + 2 H2O
+        log_k 20.1226
+        delta_h 0 kcal
+Hg(OH)2 + 4 Cl- + 2 H+ = HgCl4-2 + 2 H2O
+        log_k 20.5338
+        delta_h 0 kcal
+Hg(OH)2 + Cl- + I- + 2 H+ = HgClI + 2 H2O
+        log_k 25.3532
+        delta_h 0 kcal
 Hg(OH)2 + Cl- + H+ = HgClOH + H2O
-        log_k   9.317
+        log_k 9.317
         delta_h -12.482 kcal
-Hg(OH)2 + F- + 2H+ = HgF+ + 2H2O
-        log_k   8.0848
-        delta_h 0       kcal
-Hg(OH)2 + I- + 2H+ = HgI+ + 2H2O
-        log_k   18.8949
-        delta_h 0       kcal
-Hg(OH)2 + 2I- + 2H+ = HgI2 + 2H2O
-        log_k   30.1081
+Hg(OH)2 + F- + 2 H+ = HgF+ + 2 H2O
+        log_k 8.0848
+        delta_h 0 kcal
+Hg(OH)2 + I- + 2 H+ = HgI+ + 2 H2O
+        log_k 18.8949
+        delta_h 0 kcal
+Hg(OH)2 + 2 I- + 2 H+ = HgI2 + 2 H2O
+        log_k 30.1081
         delta_h -44.522 kcal
-Hg(OH)2 + 3I- + 2H+ = HgI3- + 2H2O
-        log_k   33.7935
+Hg(OH)2 + 3 I- + 2 H+ = HgI3- + 2 H2O
+        log_k 33.7935
         delta_h -47.943 kcal
-Hg(OH)2 + 4I- + 2H+ = HgI4-2 + 2H2O
-        log_k   35.7858
-        delta_h 0       kcal
-Hg(OH)2 + NH4+ + H+ = HgNH3+2 + 2H2O
-        log_k   5.6139
-        delta_h 0       kcal
-Hg(OH)2 + 2NH4+ = Hg(NH3)2+2 + 2H2O
-        log_k   5.0341
-        delta_h 0       kcal
-Hg(OH)2 + 3NH4+ = Hg(NH3)3+2 + H+ + 2H2O
-        log_k   -3.2493
-        delta_h 0       kcal
-Hg(OH)2 + 4NH4+ = Hg(NH3)4+2 + 2H+ + 2H2O
-        log_k   -11.7307
-        delta_h 0       kcal
-Hg(OH)2 + NO3- + 2H+ = HgNO3+ + 2H2O
-        log_k   6.4503
-        delta_h 0       kcal
-Hg(OH)2 + 2NO3- + 2H+ = Hg(NO3)2 + 2H2O
-        log_k   4.7791
-        delta_h 0       kcal
+Hg(OH)2 + 4 I- + 2 H+ = HgI4-2 + 2 H2O
+        log_k 35.7858
+        delta_h 0 kcal
+Hg(OH)2 + NH4+ + H+ = HgNH3+2 + 2 H2O
+        log_k 5.6139
+        delta_h 0 kcal
+Hg(OH)2 + 2 NH4+ = Hg(NH3)2+2 + 2 H2O
+        log_k 5.0341
+        delta_h 0 kcal
+Hg(OH)2 + 3 NH4+ = Hg(NH3)3+2 + H+ + 2 H2O
+        log_k -3.2493
+        delta_h 0 kcal
+Hg(OH)2 + 4 NH4+ = Hg(NH3)4+2 + 2 H+ + 2 H2O
+        log_k -11.7307
+        delta_h 0 kcal
+Hg(OH)2 + NO3- + 2 H+ = HgNO3+ + 2 H2O
+        log_k 6.4503
+        delta_h 0 kcal
+Hg(OH)2 + 2 NO3- + 2 H+ = Hg(NO3)2 + 2 H2O
+        log_k 4.7791
+        delta_h 0 kcal
 Hg(OH)2 + H+ = HgOH+ + H2O
-        log_k   2.6974
-        delta_h 0       kcal
+        log_k 2.6974
+        delta_h 0 kcal
 Hg(OH)2 + H2O = Hg(OH)3- + H+
-        log_k   -15.0042
-        delta_h 0       kcal
-Hg(OH)2 + 2HS- = HgS2-2 + 2H2O
-        log_k   31.2398
-        delta_h 0       kcal
-Hg(OH)2 + 2HS- + 2H+ = Hg(HS)2 + 2H2O
-        log_k   43.8178
-        delta_h 0       kcal
-Hg(OH)2 + SO4-2 + 2H+ = HgSO4 + 2H2O
-        log_k   7.4911
-        delta_h 0       kcal
-Cr(OH)2+ + 2H+ = Cr+3 + 2H2O
-        log_k   9.62
-        delta_h -20.14  kcal
+        log_k -15.0042
+        delta_h 0 kcal
+Hg(OH)2 + 2 HS- = HgS2-2 + 2 H2O
+        log_k 31.2398
+        delta_h 0 kcal
+Hg(OH)2 + 2 HS- + 2 H+ = Hg(HS)2 + 2 H2O
+        log_k 43.8178
+        delta_h 0 kcal
+Hg(OH)2 + SO4-2 + 2 H+ = HgSO4 + 2 H2O
+        log_k 7.4911
+        delta_h 0 kcal
+Cr(OH)2+ + 2 H+ = Cr+3 + 2 H2O
+        log_k 9.62
+        delta_h -20.14 kcal
 Cr(OH)2+ + H+ = Cr(OH)+2 + H2O
-        log_k   5.62
-        delta_h 0       kcal
+        log_k 5.62
+        delta_h 0 kcal
 Cr(OH)2+ + H2O = Cr(OH)3 + H+
-        log_k   -7.13
-        delta_h 0       kcal
-Cr(OH)2+ + 2H2O = Cr(OH)4- + 2H+
-        log_k   -18.15
-        delta_h 0       kcal
-Cr(OH)2+ = CrO2- + 2H+
-        log_k   -17.7456
-        delta_h 0       kcal
-Cr(OH)2+ + Br- + 2H+ = CrBr+2 + 2H2O
-        log_k   7.5519
+        log_k -7.13
+        delta_h 0 kcal
+Cr(OH)2+ + 2 H2O = Cr(OH)4- + 2 H+
+        log_k -18.15
+        delta_h 0 kcal
+Cr(OH)2+ = CrO2- + 2 H+
+        log_k -17.7456
+        delta_h 0 kcal
+Cr(OH)2+ + Br- + 2 H+ = CrBr+2 + 2 H2O
+        log_k 7.5519
         delta_h -11.211 kcal
-Cr(OH)2+ + Cl- + 2H+ = CrCl+2 + 2H2O
-        log_k   9.3683
+Cr(OH)2+ + Cl- + 2 H+ = CrCl+2 + 2 H2O
+        log_k 9.3683
         delta_h -13.847 kcal
-Cr(OH)2+ + 2Cl- + 2H+ = CrCl2+ + 2H2O
-        log_k   8.658
-        delta_h -9.374  kcal
-Cr(OH)2+ + 2Cl- + H+ = CrOHCl2 + H2O
-        log_k   2.9627
-        delta_h 0       kcal
-Cr(OH)2+ + F- + 2H+ = CrF+2 + 2H2O
-        log_k   14.5424
+Cr(OH)2+ + 2 Cl- + 2 H+ = CrCl2+ + 2 H2O
+        log_k 8.658
+        delta_h -9.374 kcal
+Cr(OH)2+ + 2 Cl- + H+ = CrOHCl2 + H2O
+        log_k 2.9627
+        delta_h 0 kcal
+Cr(OH)2+ + F- + 2 H+ = CrF+2 + 2 H2O
+        log_k 14.5424
         delta_h -16.789 kcal
-Cr(OH)2+ + I- + 2H+ = CrI+2 + 2H2O
-        log_k   4.8289
-        delta_h 0       kcal
-Cr(OH)2+ + 6NH4+ = Cr(NH3)6+3 + 4H+ + 2H2O
-        log_k   -32.5709
-        delta_h 0       kcal
-Cr(OH)2+ + 5NH4+ = Cr(NH3)5OH+2 + 4H+ + H2O
-        log_k   -30.2759
-        delta_h 0       kcal
-Cr(OH)2+ + 4NH4+ = Cr(NH3)4(OH)2+ + 4H+
-        log_k   -29.8574
-        delta_h 0       kcal
+Cr(OH)2+ + I- + 2 H+ = CrI+2 + 2 H2O
+        log_k 4.8289
+        delta_h 0 kcal
+Cr(OH)2+ + 6 NH4+ = Cr(NH3)6+3 + 4 H+ + 2 H2O
+        log_k -32.5709
+        delta_h 0 kcal
+Cr(OH)2+ + 5 NH4+ = Cr(NH3)5OH+2 + 4 H+ + H2O
+        log_k -30.2759
+        delta_h 0 kcal
+Cr(OH)2+ + 4 NH4+ = Cr(NH3)4(OH)2+ + 4 H+
+        log_k -29.8574
+        delta_h 0 kcal
 #  Don't know difference with previous species
 #  MINTEQ had "CCrNH3)4OH2" for one and "TCrNH3)4OH2"
 #  Equations were the same.
@@ -1836,364 +1840,364 @@ Cr(OH)2+ + 4NH4+ = Cr(NH3)4(OH)2+ + 4H+
 #Cr(OH)2+ + 4NH4+ = Cr(NH3)4(OH)2+ + 4H+
 #       log_k   -30.5537
 #       delta_h 0       kcal
-Cr(OH)2+ + 6NH4+ + Cl- = Cr(NH3)6Cl+2 + 2H2O + 4H+
-        log_k   -31.7932
-        delta_h 0       kcal
-Cr(OH)2+ + 6NH4+ + Br- = Cr(NH3)6Br+2 + 4H+ + 2H2O
-        log_k   -31.887
-        delta_h 0       kcal
-Cr(OH)2+ + 6NH4+ + I- = Cr(NH3)6I+2 + 4H+ + 2H2O
-        log_k   -32.008
-        delta_h 0       kcal
-Cr(OH)2+ + NO3- + 2H+ = CrNO3+2 + 2H2O
-        log_k   8.2094
-        delta_h -15.64  kcal
-Cr(OH)2+ + 4H+ + PO4-3 = CrH2PO4+2 + 2H2O
-        log_k   31.9068
-        delta_h 0       kcal
-Cr(OH)2+ + SO4-2 + 2H+ = CrSO4+ + 2H2O
-        log_k   10.9654
-        delta_h -12.62  kcal
+Cr(OH)2+ + 6 NH4+ + Cl- = Cr(NH3)6Cl+2 + 2 H2O + 4 H+
+        log_k -31.7932
+        delta_h 0 kcal
+Cr(OH)2+ + 6 NH4+ + Br- = Cr(NH3)6Br+2 + 4 H+ + 2 H2O
+        log_k -31.887
+        delta_h 0 kcal
+Cr(OH)2+ + 6 NH4+ + I- = Cr(NH3)6I+2 + 4 H+ + 2 H2O
+        log_k -32.008
+        delta_h 0 kcal
+Cr(OH)2+ + NO3- + 2 H+ = CrNO3+2 + 2 H2O
+        log_k 8.2094
+        delta_h -15.64 kcal
+Cr(OH)2+ + 4 H+ + PO4-3 = CrH2PO4+2 + 2 H2O
+        log_k 31.9068
+        delta_h 0 kcal
+Cr(OH)2+ + SO4-2 + 2 H+ = CrSO4+ + 2 H2O
+        log_k 10.9654
+        delta_h -12.62 kcal
 Cr(OH)2+ + SO4-2 + H+ = CrOHSO4 + H2O
-        log_k   8.2754
-        delta_h 0       kcal
-2Cr(OH)2+ + 2SO4-2 + 2H+ = Cr2(OH)2(SO4)2 + 2H2O
-        log_k   14.5278
-        delta_h 0       kcal
+        log_k 8.2754
+        delta_h 0 kcal
+2 Cr(OH)2+ + 2 SO4-2 + 2 H+ = Cr2(OH)2(SO4)2 + 2 H2O
+        log_k 14.5278
+        delta_h 0 kcal
 #   Not sure about these two species
 #   One was "Cr2OH2SO4)S" other was "Cr2OH2SO42"
 #   Equation was the same
 #2Cr(OH)2+ + 2SO4-2 + 2H+ = Cr2(OH)2(SO4)2 + 2H2O
 #       log_k   17.9288
 #       delta_h 0       kcal
-2Cr(OH)2+ + SO4-2 + 2H+ = Cr2(OH)2SO4+2 + 2H2O
-        log_k   16.155
-        delta_h 0       kcal
+2 Cr(OH)2+ + SO4-2 + 2 H+ = Cr2(OH)2SO4+2 + 2 H2O
+        log_k 16.155
+        delta_h 0 kcal
 CrO4-2 + H+ = HCrO4-
-        log_k   6.5089
-        delta_h 0.9     kcal
-CrO4-2 + 2H+ = H2CrO4
-        log_k   5.6513
-        delta_h 0       kcal
-2CrO4-2 + 2H+ = Cr2O7-2 + H2O
-        log_k   14.5571
-        delta_h -2.995  kcal
-CrO4-2 + Cl- + 2H+ = CrO3Cl- + H2O
-        log_k   7.3086
-        delta_h 0       kcal
-CrO4-2 + 4H+ + PO4-3 = CrO3H2PO4- + H2O
-        log_k   29.3634
-        delta_h 0       kcal
-CrO4-2 + 3H+ + PO4-3 = CrO3HPO4-2 + H2O
-        log_k   26.6806
-        delta_h 0       kcal
-CrO4-2 + SO4-2 + 2H+ = CrO3SO4-2 + H2O
-        log_k   8.9937
-        delta_h 0       kcal
+        log_k 6.5089
+        delta_h 0.9 kcal
+CrO4-2 + 2 H+ = H2CrO4
+        log_k 5.6513
+        delta_h 0 kcal
+2 CrO4-2 + 2 H+ = Cr2O7-2 + H2O
+        log_k 14.5571
+        delta_h -2.995 kcal
+CrO4-2 + Cl- + 2 H+ = CrO3Cl- + H2O
+        log_k 7.3086
+        delta_h 0 kcal
+CrO4-2 + 4 H+ + PO4-3 = CrO3H2PO4- + H2O
+        log_k 29.3634
+        delta_h 0 kcal
+CrO4-2 + 3 H+ + PO4-3 = CrO3HPO4-2 + H2O
+        log_k 26.6806
+        delta_h 0 kcal
+CrO4-2 + SO4-2 + 2 H+ = CrO3SO4-2 + H2O
+        log_k 8.9937
+        delta_h 0 kcal
 CrO4-2 + Na+ = NaCrO4-
-        log_k   0.6963
-        delta_h 0       kcal
+        log_k 0.6963
+        delta_h 0 kcal
 CrO4-2 + K+ = KCrO4-
-        log_k   0.799
-        delta_h 0       kcal
-Ba+2 + Fe+3 + 6Cyanide- = BaFe(Cyanide)6-
-        log_k   55.4356
-        delta_h -69.68  kcal
-Ca+2 + H+ + Fe+2 + 6Cyanide- + e- = CaHFe(Cyanide)6-2
-        log_k   52.7097
-        delta_h -82     kcal
-K+ + Fe+2 + 6Cyanide- = KFe(Cyanide)6-3
-        log_k   48.1204
-        delta_h -84     kcal
-2K+ + Fe+2 + 6Cyanide- = K2Fe(Cyanide)6-2
-        log_k   48.978
-        delta_h -77.3   kcal
-K+ + H+ + Fe+2 + 6Cyanide- = KHFe(Cyanide)6-2
-        log_k   51.4702
-        delta_h -78.1   kcal
-2Li+ + Fe+2 + 6Cyanide- = Li2Fe(Cyanide)6-2
-        log_k   48.5338
+        log_k 0.799
+        delta_h 0 kcal
+Ba+2 + Fe+3 + 6 Cyanide- = BaFe(Cyanide)6-
+        log_k 55.4356
+        delta_h -69.68 kcal
+Ca+2 + H+ + Fe+2 + 6 Cyanide- + e- = CaHFe(Cyanide)6-2
+        log_k 52.7097
+        delta_h -82 kcal
+K+ + Fe+2 + 6 Cyanide- = KFe(Cyanide)6-3
+        log_k 48.1204
+        delta_h -84 kcal
+2 K+ + Fe+2 + 6 Cyanide- = K2Fe(Cyanide)6-2
+        log_k 48.978
+        delta_h -77.3 kcal
+K+ + H+ + Fe+2 + 6 Cyanide- = KHFe(Cyanide)6-2
+        log_k 51.4702
+        delta_h -78.1 kcal
+2 Li+ + Fe+2 + 6 Cyanide- = Li2Fe(Cyanide)6-2
+        log_k 48.5338
         delta_h -83.498 kcal
-Li+ + H+ + Fe+2 + 6Cyanide- = LiHFe(Cyanide)6-2
-        log_k   51.2188
+Li+ + H+ + Fe+2 + 6 Cyanide- = LiHFe(Cyanide)6-2
+        log_k 51.2188
         delta_h -80.999 kcal
-NH4+ + Fe+2 + 6Cyanide- = NH4Fe(Cyanide)6-3
-        log_k   48.0684
-        delta_h -84.5   kcal
-NH4+ + H+ + Fe+2 + 6Cyanide- = NH5Fe(Cyanide)6-2
-        log_k   51.4035
-        delta_h -83.9   kcal
-Na+ + Fe+2 + 6Cyanide- = NaFe(Cyanide)6-3
-        log_k   47.9885
-        delta_h -84.9   kcal
-2Na+ + Fe+2 + 6Cyanide- = Na2Fe(Cyanide)6-2
-        log_k   48.7435
-        delta_h -85     kcal
-Na+ + H+ + Fe+2 + 6Cyanide- = NaHFe(Cyanide)6-2
-        log_k   51.4335
-        delta_h -85.6   kcal
-2NH4+ + Fe+2 + 6Cyanide- = (NH4)2FeCyanide6-2
-        log_k   48.8666
-        delta_h -83     kcal
+NH4+ + Fe+2 + 6 Cyanide- = NH4Fe(Cyanide)6-3
+        log_k 48.0684
+        delta_h -84.5 kcal
+NH4+ + H+ + Fe+2 + 6 Cyanide- = NH5Fe(Cyanide)6-2
+        log_k 51.4035
+        delta_h -83.9 kcal
+Na+ + Fe+2 + 6 Cyanide- = NaFe(Cyanide)6-3
+        log_k 47.9885
+        delta_h -84.9 kcal
+2 Na+ + Fe+2 + 6 Cyanide- = Na2Fe(Cyanide)6-2
+        log_k 48.7435
+        delta_h -85 kcal
+Na+ + H+ + Fe+2 + 6 Cyanide- = NaHFe(Cyanide)6-2
+        log_k 51.4335
+        delta_h -85.6 kcal
+2 NH4+ + Fe+2 + 6 Cyanide- = (NH4)2FeCyanide6-2
+        log_k 48.8666
+        delta_h -83 kcal
 Cyanide- + Ag+ + H2O = Ag(Cyanide)OH- + H+
-        log_k   -0.56
-        delta_h 0       kcal
-2Cyanide- + Ag+ = Ag(Cyanide)2-
-        log_k   20.3814
+        log_k -0.56
+        delta_h 0 kcal
+2 Cyanide- + Ag+ = Ag(Cyanide)2-
+        log_k 20.3814
         delta_h -32.675 kcal
-6Cyanide- + 2K+ + 2H+ + Fe+2 = K2H2Fe(Cyanide)6
-        log_k   52.3058
-        delta_h -85.86  kcal
-6Cyanide- + Ca+2 + Fe+3 = CaFe(Cyanide)6-
-        log_k   55.473
-        delta_h -69.5   kcal
-6Cyanide- + Ca+2 + Fe+2 = CaFe(Cyanide)6-2
-        log_k   49.6898
-        delta_h -83.1   kcal
-6Cyanide- + 2Ca+2 + Fe+2 = Ca2Fe(Cyanide)6
-        log_k   50.9952
-        delta_h -83.7   kcal
+6 Cyanide- + 2 K+ + 2 H+ + Fe+2 = K2H2Fe(Cyanide)6
+        log_k 52.3058
+        delta_h -85.86 kcal
+6 Cyanide- + Ca+2 + Fe+3 = CaFe(Cyanide)6-
+        log_k 55.473
+        delta_h -69.5 kcal
+6 Cyanide- + Ca+2 + Fe+2 = CaFe(Cyanide)6-2
+        log_k 49.6898
+        delta_h -83.1 kcal
+6 Cyanide- + 2 Ca+2 + Fe+2 = Ca2Fe(Cyanide)6
+        log_k 50.9952
+        delta_h -83.7 kcal
 Cyanide- + Cd+2 = CdCyanide+
-        log_k   5.32
-        delta_h 0       kcal
-2Cyanide- + Cd+2 = Cd(Cyanide)2
-        log_k   10.3703
-        delta_h -13     kcal
-3Cyanide- + Cd+2 = Cd(Cyanide)3-
-        log_k   14.8341
-        delta_h -21.6   kcal
-4Cyanide- + Cd+2 = Cd(Cyanide)4-2
-        log_k   18.2938
-        delta_h -23.56  kcal
-4Cyanide- + Cu+ = Cu(Cyanide)4-3
-        log_k   30.3456
-        delta_h -51.4   kcal
-2Cyanide- + Cu+ = Cu(Cyanide)2-
-        log_k   24.0272
-        delta_h -29.1   kcal
-3Cyanide- + Cu+ = Cu(Cyanide)3-2
-        log_k   28.6524
-        delta_h -40.2   kcal
-6Cyanide- + Fe+2 = Fe(Cyanide)6-4
-        log_k   45.6063
-        delta_h -85.8   kcal
-6Cyanide- + Fe+2 + H+ = HFe(Cyanide)6-3
-        log_k   49.9969
-        delta_h -84.16  kcal
-6Cyanide- + 2H+ + Fe+2 = H2Fe(Cyanide)6-2
-        log_k   52.445
-        delta_h -83.1   kcal
-6Cyanide- + Fe+3 = Fe(Cyanide)6-3
-        log_k   52.6283
-        delta_h -70.1   kcal
+        log_k 5.32
+        delta_h 0 kcal
+2 Cyanide- + Cd+2 = Cd(Cyanide)2
+        log_k 10.3703
+        delta_h -13 kcal
+3 Cyanide- + Cd+2 = Cd(Cyanide)3-
+        log_k 14.8341
+        delta_h -21.6 kcal
+4 Cyanide- + Cd+2 = Cd(Cyanide)4-2
+        log_k 18.2938
+        delta_h -23.56 kcal
+4 Cyanide- + Cu+ = Cu(Cyanide)4-3
+        log_k 30.3456
+        delta_h -51.4 kcal
+2 Cyanide- + Cu+ = Cu(Cyanide)2-
+        log_k 24.0272
+        delta_h -29.1 kcal
+3 Cyanide- + Cu+ = Cu(Cyanide)3-2
+        log_k 28.6524
+        delta_h -40.2 kcal
+6 Cyanide- + Fe+2 = Fe(Cyanide)6-4
+        log_k 45.6063
+        delta_h -85.8 kcal
+6 Cyanide- + Fe+2 + H+ = HFe(Cyanide)6-3
+        log_k 49.9969
+        delta_h -84.16 kcal
+6 Cyanide- + 2 H+ + Fe+2 = H2Fe(Cyanide)6-2
+        log_k 52.445
+        delta_h -83.1 kcal
+6 Cyanide- + Fe+3 = Fe(Cyanide)6-3
+        log_k 52.6283
+        delta_h -70.1 kcal
 Cyanide- + H+ = HCyanide
-        log_k   9.2356
-        delta_h -10.4   kcal
+        log_k 9.2356
+        delta_h -10.4 kcal
 Cyanate- + H+ = HCyanate
-        log_k   3.445
-        delta_h -2      kcal
-Cyanide- + Hg(OH)2 + 2H+ = HgCyanide+ + 2H2O
-        log_k   24.1738
-        delta_h -33.83  kcal
-2Cyanide- + Hg(OH)2 + 2H+ = Hg(Cyanide)2 + 2H2O
-        log_k   40.6513
-        delta_h -57.24  kcal
-3Cyanide- + Hg(OH)2 + 2H+ = Hg(Cyanide)3- + 2H2O
-        log_k   44.4042
-        delta_h -64.83  kcal
-4Cyanide- + Hg(OH)2 + 2H+ = Hg(Cyanide)4-2 + 2H2O
-        log_k   47.4094
-        delta_h -69.93  kcal
-2Cyanide- + Cl- + Hg(OH)2 + 2H+ = Hg(Cyanide)2Cl- + 2H2O
-        log_k   40.3735
-        delta_h 0       kcal
-3Cyanide- + Cl- + Hg(OH)2 + 2H+ = Hg(Cyanide)3Cl-2 + 2H2O
-        log_k   43.8332
-        delta_h 0       kcal
-3Cyanide- + Br- + Hg(OH)2 + 2H+ = Hg(Cyanide)3Br-2 + 2H2O
-        log_k   44.9415
-        delta_h 0       kcal
-Cyanide- + 2I- = I2Cyanide- + 2e-
-        log_k   -11.848
-        delta_h 0       kcal
-2Cyanide- + I- = I(Cyanide)2- + 2e-
-        log_k   -11.458
-        delta_h 0       kcal
-6Cyanide- + 3K+ + H+ + Fe+2 = K3HFe(Cyanide)6
-        log_k   50.2241
-        delta_h -85.99  kcal
-6Cyanide- + Li+ + Fe+2 = LiFe(Cyanide)6-3
-        log_k   47.6858
+        log_k 3.445
+        delta_h -2 kcal
+Cyanide- + Hg(OH)2 + 2 H+ = HgCyanide+ + 2 H2O
+        log_k 24.1738
+        delta_h -33.83 kcal
+2 Cyanide- + Hg(OH)2 + 2 H+ = Hg(Cyanide)2 + 2 H2O
+        log_k 40.6513
+        delta_h -57.24 kcal
+3 Cyanide- + Hg(OH)2 + 2 H+ = Hg(Cyanide)3- + 2 H2O
+        log_k 44.4042
+        delta_h -64.83 kcal
+4 Cyanide- + Hg(OH)2 + 2 H+ = Hg(Cyanide)4-2 + 2 H2O
+        log_k 47.4094
+        delta_h -69.93 kcal
+2 Cyanide- + Cl- + Hg(OH)2 + 2 H+ = Hg(Cyanide)2Cl- + 2 H2O
+        log_k 40.3735
+        delta_h 0 kcal
+3 Cyanide- + Cl- + Hg(OH)2 + 2 H+ = Hg(Cyanide)3Cl-2 + 2 H2O
+        log_k 43.8332
+        delta_h 0 kcal
+3 Cyanide- + Br- + Hg(OH)2 + 2 H+ = Hg(Cyanide)3Br-2 + 2 H2O
+        log_k 44.9415
+        delta_h 0 kcal
+Cyanide- + 2 I- = I2Cyanide- + 2 e-
+        log_k -11.848
+        delta_h 0 kcal
+2 Cyanide- + I- = I(Cyanide)2- + 2 e-
+        log_k -11.458
+        delta_h 0 kcal
+6 Cyanide- + 3 K+ + H+ + Fe+2 = K3HFe(Cyanide)6
+        log_k 50.2241
+        delta_h -85.99 kcal
+6 Cyanide- + Li+ + Fe+2 = LiFe(Cyanide)6-3
+        log_k 47.6858
         delta_h -80.149 kcal
-6Cyanide- + Mg+2 + Fe+3 = MgFe(Cyanide)6-
-        log_k   55.3916
-        delta_h -69.31  kcal
-6Cyanide- + Mg+2 + Fe+2 = MgFe(Cyanide)6-2
-        log_k   49.4251
-        delta_h 0       kcal
-4Cyanide- + Ni+2 = Ni(Cyanide)4-2
-        log_k   30.1257
-        delta_h -43.19  kcal
-Sr+2 + Fe+3 + 6Cyanide- = SrFe(Cyanide)6-
-        log_k   55.6181
-        delta_h -69.83  kcal
-4Cyanide- + Tl+ = Tl(Cyanide)4- + 2e-
-        log_k   -8.0189
-        delta_h 0       kcal
-6Cyanide- + Tl+ + Fe+2 = TlFe(Cyanide)6-3
-        log_k   48.7508
-        delta_h -84.88  kcal
-4Cyanide- + Zn+2 = Zn(Cyanide)4-2
-        log_k   16.715
+6 Cyanide- + Mg+2 + Fe+3 = MgFe(Cyanide)6-
+        log_k 55.3916
+        delta_h -69.31 kcal
+6 Cyanide- + Mg+2 + Fe+2 = MgFe(Cyanide)6-2
+        log_k 49.4251
+        delta_h 0 kcal
+4 Cyanide- + Ni+2 = Ni(Cyanide)4-2
+        log_k 30.1257
+        delta_h -43.19 kcal
+Sr+2 + Fe+3 + 6 Cyanide- = SrFe(Cyanide)6-
+        log_k 55.6181
+        delta_h -69.83 kcal
+4 Cyanide- + Tl+ = Tl(Cyanide)4- + 2 e-
+        log_k -8.0189
+        delta_h 0 kcal
+6 Cyanide- + Tl+ + Fe+2 = TlFe(Cyanide)6-3
+        log_k 48.7508
+        delta_h -84.88 kcal
+4 Cyanide- + Zn+2 = Zn(Cyanide)4-2
+        log_k 16.715
         delta_h -25.539 kcal
-3Cyanide- + Zn+2 = Zn(Cyanide)3-
-        log_k   16.048
+3 Cyanide- + Zn+2 = Zn(Cyanide)3-
+        log_k 16.048
         delta_h -20.199 kcal
-2Cyanide- + Zn+2 = Zn(Cyanide)2
-        log_k   11.071
+2 Cyanide- + Zn+2 = Zn(Cyanide)2
+        log_k 11.071
         delta_h -10.999 kcal
-3Cyanide- + Ni+2 = Ni(Cyanide)3-
-        log_k   22.6346
-        delta_h 0       kcal
-4Cyanide- + Ni+2 + H+ = NiH(Cyanide)4-
-        log_k   36.7482
-        delta_h 0       kcal
-4Cyanide- + Ni+2 + 2H+ = NiH2Cyanide4
-        log_k   41.4576
-        delta_h 0       kcal
-4Cyanide- + Ni+2 + 3H+ = NiH3(Cyanide)4+
-        log_k   43.9498
-        delta_h 0       kcal
-2Cyanide- + Ni+2 = Ni(Cyanide)2
-        log_k   14.5864
-        delta_h 0       kcal
-6Cyanide- + 2Fe+3 = Fe2(Cyanide)6
-        log_k   56.9822
-        delta_h 0       kcal
-2Cyanate- + Ag+ = Ag(Cyanate)2-
-        log_k   5.0034
-        delta_h 0       kcal
-3Cyanide- + Ag+ = Ag(Cyanide)3-2
-        log_k   21.4002
+3 Cyanide- + Ni+2 = Ni(Cyanide)3-
+        log_k 22.6346
+        delta_h 0 kcal
+4 Cyanide- + Ni+2 + H+ = NiH(Cyanide)4-
+        log_k 36.7482
+        delta_h 0 kcal
+4 Cyanide- + Ni+2 + 2 H+ = NiH2Cyanide4
+        log_k 41.4576
+        delta_h 0 kcal
+4 Cyanide- + Ni+2 + 3 H+ = NiH3(Cyanide)4+
+        log_k 43.9498
+        delta_h 0 kcal
+2 Cyanide- + Ni+2 = Ni(Cyanide)2
+        log_k 14.5864
+        delta_h 0 kcal
+6 Cyanide- + 2 Fe+3 = Fe2(Cyanide)6
+        log_k 56.9822
+        delta_h 0 kcal
+2 Cyanate- + Ag+ = Ag(Cyanate)2-
+        log_k 5.0034
+        delta_h 0 kcal
+3 Cyanide- + Ag+ = Ag(Cyanide)3-2
+        log_k 21.4002
         delta_h -33.495 kcal
-6Cyanide- + Fe+2 + Ba+2 = BaFe(Cyanide)6-2
-        log_k   49.4032
-        delta_h 0       kcal
+6 Cyanide- + Fe+2 + Ba+2 = BaFe(Cyanide)6-2
+        log_k 49.4032
+        delta_h 0 kcal
 Acetate- + H+ = HAcetate
-        log_k   4.76
-        delta_h 0       kcal
-        -gamma  0       0.06
+        log_k 4.76
+        delta_h 0 kcal
+        -gamma 0 0.06
 Tartrate-2 + H+ = HTartrate-
-        log_k   4.16
-        delta_h 0       kcal
-        -gamma  0       0.01
-Tartrate-2 + 2H+ = H2Tartrate
-        log_k   6.67
-        delta_h 0       kcal
-        -gamma  0       0.01
+        log_k 4.16
+        delta_h 0 kcal
+        -gamma 0 0.01
+Tartrate-2 + 2 H+ = H2Tartrate
+        log_k 6.67
+        delta_h 0 kcal
+        -gamma 0 0.01
 Glycine- + H+ = HGlycine
-        log_k   9.78
-        delta_h 0       kcal
-        -gamma  0       0.07
-Glycine- + 2H+ = H2Glycine+
-        log_k   12.12
-        delta_h 0       kcal
-        -gamma  0       0.07
+        log_k 9.78
+        delta_h 0 kcal
+        -gamma 0 0.07
+Glycine- + 2 H+ = H2Glycine+
+        log_k 12.12
+        delta_h 0 kcal
+        -gamma 0 0.07
 Salicylate-2 + H+ = HSalicylate-
-        log_k   13.4
-        delta_h 0       kcal
-        -gamma  0       0.01
-Salicylate-2 + 2H+ = H2Salicylate
-        log_k   16.4
-        delta_h 0       kcal
-        -gamma  0       0.01
+        log_k 13.4
+        delta_h 0 kcal
+        -gamma 0 0.01
+Salicylate-2 + 2 H+ = H2Salicylate
+        log_k 16.4
+        delta_h 0 kcal
+        -gamma 0 0.01
 Glutamate-2 + H+ = HGlutamate-
-        log_k   9.95
-        delta_h 0       kcal
-        -gamma  0       0.01
-Glutamate-2 + 2H+ = H2Glutamate
-        log_k   14.37
-        delta_h 0       kcal
-        -gamma  0       0.01
+        log_k 9.95
+        delta_h 0 kcal
+        -gamma 0 0.01
+Glutamate-2 + 2 H+ = H2Glutamate
+        log_k 14.37
+        delta_h 0 kcal
+        -gamma 0 0.01
 Phthalate-2 + H+ = HPhthalate-
-        log_k   5.4
-        delta_h 0       kcal
-        -gamma  0       0.01
-Phthalate-2 + 2H+ = H2Phthalate
-        log_k   8.35
-        delta_h 0       kcal
-        -gamma  0       0.01
+        log_k 5.4
+        delta_h 0 kcal
+        -gamma 0 0.01
+Phthalate-2 + 2 H+ = H2Phthalate
+        log_k 8.35
+        delta_h 0 kcal
+        -gamma 0 0.01
 Cd+2 + Acetate- = CdAcetate+
-        log_k   1.93
-        delta_h 0       kcal
-        -gamma  0       0.01
+        log_k 1.93
+        delta_h 0 kcal
+        -gamma 0 0.01
 Cd+2 + Tartrate-2 = CdTartrate
-        log_k   3.9
-        delta_h 0       kcal
-        -gamma  0       0.02
+        log_k 3.9
+        delta_h 0 kcal
+        -gamma 0 0.02
 Cd+2 + Glycine- = CdGlycine+
-        log_k   4.8
-        delta_h 0       kcal
-Cd+2 + 2Glycine- = CdGlycine2
-        log_k   8.4
-        delta_h 0       kcal
+        log_k 4.8
+        delta_h 0 kcal
+Cd+2 + 2 Glycine- = CdGlycine2
+        log_k 8.4
+        delta_h 0 kcal
 Cd+2 + Glutamate-2 = CdGlutamate
-        log_k   4.78
-        delta_h 0       kcal
-Cd+2 + 2Glutamate-2 = CdGlutamate2-2
-        log_k   2.78
-        delta_h 0       kcal
+        log_k 4.78
+        delta_h 0 kcal
+Cd+2 + 2 Glutamate-2 = CdGlutamate2-2
+        log_k 2.78
+        delta_h 0 kcal
 Cd+2 + Phthalate-2 = CdPhthalate
-        log_k   2.5
-        delta_h 0       kcal
+        log_k 2.5
+        delta_h 0 kcal
 Pb+2 + Tartrate-2 = PbTartrate
-        log_k   3.78
-        delta_h 0       kcal
+        log_k 3.78
+        delta_h 0 kcal
 Pb+2 + Glycine- = PbGlycine+
-        log_k   5.47
-        delta_h 0       kcal
-Pb+2 + 2Glycine- = PbGlycine2
-        log_k   8.32
-        delta_h 0       kcal
+        log_k 5.47
+        delta_h 0 kcal
+Pb+2 + 2 Glycine- = PbGlycine2
+        log_k 8.32
+        delta_h 0 kcal
 Ba+2 + Acetate- = BaAcetate+
-        log_k   1.07
-        delta_h 0       kcal
+        log_k 1.07
+        delta_h 0 kcal
 Ba+2 + Tartrate-2 = BaTartrate
-        log_k   2.54
-        delta_h 0       kcal
+        log_k 2.54
+        delta_h 0 kcal
 Ba+2 + Glycine- = BaGlycine+
-        log_k   0.77
-        delta_h 0       kcal
+        log_k 0.77
+        delta_h 0 kcal
 Ba+2 + Salicylate-2 = BaSalicylate
-        log_k   0.21
-        delta_h 0       kcal
+        log_k 0.21
+        delta_h 0 kcal
 Ba+2 + Glutamate-2 = BaGlutamate
-        log_k   1.28
-        delta_h 0       kcal
+        log_k 1.28
+        delta_h 0 kcal
 Ba+2 + Phthalate-2 = BaPhthalate
-        log_k   2.33
-        delta_h 0       kcal
+        log_k 2.33
+        delta_h 0 kcal
 Ag+ + Acetate- = AgAcetate
-        log_k   0.73
-        delta_h 0       kcal
-Ag+ + 2Acetate- = AgAcetate2-
-        log_k   0.64
-        delta_h 0       kcal
+        log_k 0.73
+        delta_h 0 kcal
+Ag+ + 2 Acetate- = AgAcetate2-
+        log_k 0.64
+        delta_h 0 kcal
 Ag+ + Glycine- = AgGlycine
-        log_k   3.51
-        delta_h 0       kcal
-Ag+ + 2Glycine- = AgGlycine2-
-        log_k   3.38
-        delta_h 0       kcal
-Cr(OH)2+ + Acetate- + 2H+ = CrAcetate+2 + 2H2O
-        log_k   14.25
-        delta_h 0       kcal
-Cr(OH)2+ + 2Acetate- + 2H+ = CrAcetate2+ + 2H2O
-        log_k   16.68
-        delta_h 0       kcal
-Cr(OH)2+ + 3Acetate- + 2H+ = CrAcetate3 + 2H2O
-        log_k   19.2
-        delta_h 0       kcal
+        log_k 3.51
+        delta_h 0 kcal
+Ag+ + 2 Glycine- = AgGlycine2-
+        log_k 3.38
+        delta_h 0 kcal
+Cr(OH)2+ + Acetate- + 2 H+ = CrAcetate+2 + 2 H2O
+        log_k 14.25
+        delta_h 0 kcal
+Cr(OH)2+ + 2 Acetate- + 2 H+ = CrAcetate2+ + 2 H2O
+        log_k 16.68
+        delta_h 0 kcal
+Cr(OH)2+ + 3 Acetate- + 2 H+ = CrAcetate3 + 2 H2O
+        log_k 19.2
+        delta_h 0 kcal
 # Could not interpret MINTEQ data
 #Cr(OH)2+ + Glycine- = CrGlycine+2
 #       log_k   8.4
@@ -2204,2654 +2208,2654 @@ Cr(OH)2+ + 3Acetate- + 2H+ = CrAcetate3 + 2H2O
 #Cr(OH)2+ + 3Glycine- = CrGlycine3-
 #       log_k   5.7
 #       delta_h 0       kcal
-Cr(OH)2+ + Phthalate-2 + 2H+ = CrPhthalate+ + 2H2O
-        log_k   15.14
-        delta_h 0       kcal
-Cr(OH)2+ + 2Phthalate-2 + 2H+ = CrPhthalate2- + 2H2O
-        log_k   19.62
-        delta_h 0       kcal
-Cr(OH)2+ + 3Phthalate-2 + 2H+ = CrPhthalate3-3 + 2H2O
-        log_k   22.1
-        delta_h 0       kcal
+Cr(OH)2+ + Phthalate-2 + 2 H+ = CrPhthalate+ + 2 H2O
+        log_k 15.14
+        delta_h 0 kcal
+Cr(OH)2+ + 2 Phthalate-2 + 2 H+ = CrPhthalate2- + 2 H2O
+        log_k 19.62
+        delta_h 0 kcal
+Cr(OH)2+ + 3 Phthalate-2 + 2 H+ = CrPhthalate3-3 + 2 H2O
+        log_k 22.1
+        delta_h 0 kcal
 Tl+ + Tartrate-2 = TlTartrate-
-        log_k   1.39
-        delta_h 0       kcal
+        log_k 1.39
+        delta_h 0 kcal
 Hg2+2 + Glycine- = Hg2Glycine+
-        log_k   10.8
-        delta_h 0       kcal
-Hg2+2 + 2Glycine- = Hg2Glycine2
-        log_k   20
-        delta_h 0       kcal
+        log_k 10.8
+        delta_h 0 kcal
+Hg2+2 + 2 Glycine- = Hg2Glycine2
+        log_k 20
+        delta_h 0 kcal
 Cd+2 + Butanoate- = CdButanoate+
-        log_k   1.25
-        delta_h 0       kcal
+        log_k 1.25
+        delta_h 0 kcal
 Cd+2 + Citrate-3 = CdCitrate-
-        log_k   5.3
-        delta_h 0       kcal
-Cd+2 + Citrate-3 + 2H+ = CdH2Citrate+
-        log_k   2.05
-        delta_h 0       kcal
+        log_k 5.3
+        delta_h 0 kcal
+Cd+2 + Citrate-3 + 2 H+ = CdH2Citrate+
+        log_k 2.05
+        delta_h 0 kcal
 Cd+2 + Citrate-3 + H+ = CdHCitrate
-        log_k   3.37
-        delta_h 0       kcal
-Cd+2 + 2Citrate-3 = CdCitrate2-4
-        log_k   5.34
-        delta_h 0       kcal
+        log_k 3.37
+        delta_h 0 kcal
+Cd+2 + 2 Citrate-3 = CdCitrate2-4
+        log_k 5.34
+        delta_h 0 kcal
 Cd+2 + Edta-4 + H+ = CdHEdta-
-        log_k   2.9
-        delta_h 0       kcal
-Cd+2 + 2Acetate- = CdAcetate2
-        log_k   3.15
-        delta_h 0       kcal
-Cd+2 + 3Acetate- = CdAcetate3-
-        log_k   2.17
-        delta_h 0       kcal
-Cd+2 + 4Acetate- = CdAcetate4-2
-        log_k   2.04
-        delta_h 0       kcal
+        log_k 2.9
+        delta_h 0 kcal
+Cd+2 + 2 Acetate- = CdAcetate2
+        log_k 3.15
+        delta_h 0 kcal
+Cd+2 + 3 Acetate- = CdAcetate3-
+        log_k 2.17
+        delta_h 0 kcal
+Cd+2 + 4 Acetate- = CdAcetate4-2
+        log_k 2.04
+        delta_h 0 kcal
 Cd+2 + Diethylamine = CdDiethylamine+2
-        log_k   2.62
-        delta_h 0       kcal
-Cd+2 + 2Diethylamine = CdDiethylamine2+2
-        log_k   4.86
-        delta_h 0       kcal
-Cd+2 + 3Diethylamine = CdDiethylamine3+2
-        log_k   6.36
-        delta_h 0       kcal
-Cd+2 + 4Diethylamine = CdDiethylamine4+2
-        log_k   7.31
-        delta_h 0       kcal
+        log_k 2.62
+        delta_h 0 kcal
+Cd+2 + 2 Diethylamine = CdDiethylamine2+2
+        log_k 4.86
+        delta_h 0 kcal
+Cd+2 + 3 Diethylamine = CdDiethylamine3+2
+        log_k 6.36
+        delta_h 0 kcal
+Cd+2 + 4 Diethylamine = CdDiethylamine4+2
+        log_k 7.31
+        delta_h 0 kcal
 Cd+2 + Propanoate- = CdPropanoate+
-        log_k   1.19
-        delta_h 0       kcal
-Cd+2 + 2Propanoate- = CdPropanoate2
-        log_k   1.86
-        delta_h 0       kcal
-Cd+2 + 3Propanoate- = CdPropanoate3-
-        log_k   2.345
-        delta_h 0       kcal
-Cd+2 + 4Propanoate- = CdPropanoate4-2
-        log_k   1.98
-        delta_h 0       kcal
-Cd+2 + 2Butanoate- = CdButanoate2
-        log_k   1.98
-        delta_h 0       kcal
-Cd+2 + 3Butanoate- = CdButanoate3-
-        log_k   2.34
-        delta_h 0       kcal
-Cd+2 + 4Butanoate- = CdButanoate4-2
-        log_k   1.98
-        delta_h 0       kcal
+        log_k 1.19
+        delta_h 0 kcal
+Cd+2 + 2 Propanoate- = CdPropanoate2
+        log_k 1.86
+        delta_h 0 kcal
+Cd+2 + 3 Propanoate- = CdPropanoate3-
+        log_k 2.345
+        delta_h 0 kcal
+Cd+2 + 4 Propanoate- = CdPropanoate4-2
+        log_k 1.98
+        delta_h 0 kcal
+Cd+2 + 2 Butanoate- = CdButanoate2
+        log_k 1.98
+        delta_h 0 kcal
+Cd+2 + 3 Butanoate- = CdButanoate3-
+        log_k 2.34
+        delta_h 0 kcal
+Cd+2 + 4 Butanoate- = CdButanoate4-2
+        log_k 1.98
+        delta_h 0 kcal
 Cd+2 + Npropylamine = CdNpropylamine+2
-        log_k   2.62
-        delta_h 0       kcal
-Cd+2 + 2Npropylamine = CdNpropylamine2+2
-        log_k   4.64
-        delta_h 0       kcal
-Cd+2 + 3Npropylamine = CdNpropylamine3+2
-        log_k   6.03
-        delta_h 0       kcal
+        log_k 2.62
+        delta_h 0 kcal
+Cd+2 + 2 Npropylamine = CdNpropylamine2+2
+        log_k 4.64
+        delta_h 0 kcal
+Cd+2 + 3 Npropylamine = CdNpropylamine3+2
+        log_k 6.03
+        delta_h 0 kcal
 Cd+2 + Isopropylamine = CdIsopropylamine+2
-        log_k   2.55
-        delta_h 0       kcal
-Cd+2 + 2Isopropylamine = CdIsopropylamine2+2
-        log_k   4.57
-        delta_h 0       kcal
-Cd+2 + 3Isopropylamine = CdIsopropylamine3+2
-        log_k   6.07
-        delta_h 0       kcal
-Cd+2 + 4Isopropylamine = CdIsopropylamine4+2
-        log_k   6.9
-        delta_h 0       kcal
+        log_k 2.55
+        delta_h 0 kcal
+Cd+2 + 2 Isopropylamine = CdIsopropylamine2+2
+        log_k 4.57
+        delta_h 0 kcal
+Cd+2 + 3 Isopropylamine = CdIsopropylamine3+2
+        log_k 6.07
+        delta_h 0 kcal
+Cd+2 + 4 Isopropylamine = CdIsopropylamine4+2
+        log_k 6.9
+        delta_h 0 kcal
 Benzoate- + H+ = HBenzoate
-        log_k   4.2
-        delta_h 0       kcal
-Para_acetate- + 2H+ = H2Para_acetate+
-        log_k   4.31
-        delta_h 0       kcal
+        log_k 4.2
+        delta_h 0 kcal
+Para_acetate- + 2 H+ = H2Para_acetate+
+        log_k 4.31
+        delta_h 0 kcal
 Isophthalate-2 + H+ = HIsophthalate-
-        log_k   3.5
-        delta_h 0       kcal
-Isophthalate-2 + 2H+ = H2Isophthalate
-        log_k   8
-        delta_h 0       kcal
+        log_k 3.5
+        delta_h 0 kcal
+Isophthalate-2 + 2 H+ = H2Isophthalate
+        log_k 8
+        delta_h 0 kcal
 Propanoate- + Fe+3 = FePropanoate+2
-        log_k   3.4
-        delta_h 0       kcal
+        log_k 3.4
+        delta_h 0 kcal
 Isobutyrate- + Fe+3 = FeIsobutyrate+2
-        log_k   3.6
-        delta_h 0       kcal
+        log_k 3.6
+        delta_h 0 kcal
 Butanoate- + Fe+3 = FeButanoate+2
-        log_k   5.56
-        delta_h 0       kcal
+        log_k 5.56
+        delta_h 0 kcal
 Isovalerate- + Fe+3 = FeIsovalerate+2
-        log_k   5.58
-        delta_h 0       kcal
+        log_k 5.58
+        delta_h 0 kcal
 Valerate- + Fe+3 = FeValerate+2
-        log_k   5.58
-        delta_h 0       kcal
+        log_k 5.58
+        delta_h 0 kcal
 Benzoate- + Cu+2 = CuBenzoate+
-        log_k   2.1
-        delta_h 0       kcal
+        log_k 2.1
+        delta_h 0 kcal
 Para_acetate- + Cu+2 = CuPara_acetate+
-        log_k   1.97
-        delta_h 0       kcal
+        log_k 1.97
+        delta_h 0 kcal
 Isobutyrate- + Ba+2 = BaIsobutyrate+
-        log_k   0.64
-        delta_h 0       kcal
+        log_k 0.64
+        delta_h 0 kcal
 Isovalerate- + Ba+2 = BaIsovalerate+
-        log_k   0.68
-        delta_h 0       kcal
+        log_k 0.68
+        delta_h 0 kcal
 Valerate- + Ba+2 = BaValerate+
-        log_k   0.66
-        delta_h 0       kcal
+        log_k 0.66
+        delta_h 0 kcal
 Isophthalate-2 + Ba+2 = BaIsophthalate
-        log_k   1.55
-        delta_h 0       kcal
+        log_k 1.55
+        delta_h 0 kcal
 Isobutyrate- + Cd+2 = CdIsobutyrate+
-        log_k   1.17
-        delta_h 0       kcal
+        log_k 1.17
+        delta_h 0 kcal
 Valerate- + Cd+2 = CdValerate+
-        log_k   1.19
-        delta_h 0       kcal
+        log_k 1.19
+        delta_h 0 kcal
 Benzoate- + Cd+2 = CdBenzoate+
-        log_k   1.9
-        delta_h 0       kcal
-2Benzoate- + Cd+2 = CdBenzoate2
-        log_k   1.65
-        delta_h 0       kcal
+        log_k 1.9
+        delta_h 0 kcal
+2 Benzoate- + Cd+2 = CdBenzoate2
+        log_k 1.65
+        delta_h 0 kcal
 Para_acetate- + Zn+2 = ZnPara_acetate+
-        log_k   1.67
-        delta_h 0       kcal
+        log_k 1.67
+        delta_h 0 kcal
 Para_acetate- + Cd+2 = CdPara_acetate+
-        log_k   1.15
-        delta_h 0       kcal
-2Para_acetate- + Cd+2 = CdPara_acetate2
-        log_k   1.92
-        delta_h 0       kcal
+        log_k 1.15
+        delta_h 0 kcal
+2 Para_acetate- + Cd+2 = CdPara_acetate2
+        log_k 1.92
+        delta_h 0 kcal
 Isophthalate-2 + Cd+2 = CdIsophthalate
-        log_k   1.33
-        delta_h 0       kcal
-2Isophthalate-2 + Cd+2 = CdIsophthalate2-2
-        log_k   2.17
-        delta_h 0       kcal
-2Isophthalate-2 + Cd+2 + H+ = CdIsophthalate2H-
-        log_k   5.32
-        delta_h 0       kcal
-2H+ + Isobutyrate- + Cr(OH)2+ = CrIsobutyrate+2 + 2H2O
-        log_k   12.73
-        delta_h 0       kcal
-2H+ + Butanoate- + Cr(OH)2+ = CrButanoate+2 + 2H2O
-        log_k   12.74
-        delta_h 0       kcal
-2H+ + Isovalerate- + Cr(OH)2+ = CrIsovalerate+2 + 2H2O
-        log_k   12.76
-        delta_h 0       kcal
-2H+ + Valerate- + Cr(OH)2+ = CrValerate+2 + 2H2O
-        log_k   12.75
-        delta_h 0       kcal
+        log_k 1.33
+        delta_h 0 kcal
+2 Isophthalate-2 + Cd+2 = CdIsophthalate2-2
+        log_k 2.17
+        delta_h 0 kcal
+2 Isophthalate-2 + Cd+2 + H+ = CdIsophthalate2H-
+        log_k 5.32
+        delta_h 0 kcal
+2 H+ + Isobutyrate- + Cr(OH)2+ = CrIsobutyrate+2 + 2 H2O
+        log_k 12.73
+        delta_h 0 kcal
+2 H+ + Butanoate- + Cr(OH)2+ = CrButanoate+2 + 2 H2O
+        log_k 12.74
+        delta_h 0 kcal
+2 H+ + Isovalerate- + Cr(OH)2+ = CrIsovalerate+2 + 2 H2O
+        log_k 12.76
+        delta_h 0 kcal
+2 H+ + Valerate- + Cr(OH)2+ = CrValerate+2 + 2 H2O
+        log_k 12.75
+        delta_h 0 kcal
 Isobutyrate- + Pb+2 = PbIsobutyrate+
-        log_k   2.67
-        delta_h 0       kcal
+        log_k 2.67
+        delta_h 0 kcal
 Isovalerate- + Pb+2 = PbIsovalerate+
-        log_k   2.05
-        delta_h 0       kcal
+        log_k 2.05
+        delta_h 0 kcal
 Valerate- + Pb+2 = PbValerate+
-        log_k   2.06
-        delta_h 0       kcal
+        log_k 2.06
+        delta_h 0 kcal
 Benzoate- + Pb+2 = PbBenzoate+
-        log_k   2.5
-        delta_h 0       kcal
+        log_k 2.5
+        delta_h 0 kcal
 Benzoate- + Mg+2 = MgBenzoate+
-        log_k   0.1
-        delta_h 0       kcal
+        log_k 0.1
+        delta_h 0 kcal
 Benzoate- + Ca+2 = CaBenzoate+
-        log_k   0.2
-        delta_h 0       kcal
+        log_k 0.2
+        delta_h 0 kcal
 Benzoate- + Zn+2 = ZnBenzoate+
-        log_k   1.4
-        delta_h 0       kcal
+        log_k 1.4
+        delta_h 0 kcal
 Isophthalate-2 + Pb+2 = PbIsophthalate
-        log_k   2.17
-        delta_h 0       kcal
-2Isophthalate-2 + Pb+2 = PbIsophthalate2-2
-        log_k   3.36
-        delta_h 0       kcal
+        log_k 2.17
+        delta_h 0 kcal
+2 Isophthalate-2 + Pb+2 = PbIsophthalate2-2
+        log_k 3.36
+        delta_h 0 kcal
 Isophthalate-2 + Pb+2 + H+ = PbIsophthalateH+
-        log_k   6.28
-        delta_h 0       kcal
-2H+ + Isobutyrate- + Hg(OH)2 = HgIsobutyrate+ + 2H2O
-        log_k   10.687
-        delta_h 0       kcal
-2H+ + Butanoate- + Hg(OH)2 = HgButanoate+ + 2H2O
-        log_k   10.097
-        delta_h 0       kcal
-2H+ + Isovalerate- + Hg(OH)2 = HgIsovalerate+ + 2H2O
-        log_k   10.717
-        delta_h 0       kcal
-2H+ + Valerate- + Hg(OH)2 = HgValerate+ + 2H2O
-        log_k   10.727
-        delta_h 0       kcal
-2H+ + Phthalate-2 + Hg(OH)2 = HgPhthalate + 2H2O
-        log_k   10.997
-        delta_h 0       kcal
+        log_k 6.28
+        delta_h 0 kcal
+2 H+ + Isobutyrate- + Hg(OH)2 = HgIsobutyrate+ + 2 H2O
+        log_k 10.687
+        delta_h 0 kcal
+2 H+ + Butanoate- + Hg(OH)2 = HgButanoate+ + 2 H2O
+        log_k 10.097
+        delta_h 0 kcal
+2 H+ + Isovalerate- + Hg(OH)2 = HgIsovalerate+ + 2 H2O
+        log_k 10.717
+        delta_h 0 kcal
+2 H+ + Valerate- + Hg(OH)2 = HgValerate+ + 2 H2O
+        log_k 10.727
+        delta_h 0 kcal
+2 H+ + Phthalate-2 + Hg(OH)2 = HgPhthalate + 2 H2O
+        log_k 10.997
+        delta_h 0 kcal
 Isobutyrate- + Ni+2 = NiIsobutyrate+
-        log_k   1.23
-        delta_h 0       kcal
+        log_k 1.23
+        delta_h 0 kcal
 Isovalerate- + Ni+2 = NiIsovalerate+
-        log_k   1.27
-        delta_h 0       kcal
+        log_k 1.27
+        delta_h 0 kcal
 Valerate- + Ni+2 = NiValerate+
-        log_k   1.26
-        delta_h 0       kcal
+        log_k 1.26
+        delta_h 0 kcal
 Benzoate- + Ni+2 = NiBenzoate+
-        log_k   1.4
-        delta_h 0       kcal
+        log_k 1.4
+        delta_h 0 kcal
 Para_acetate- + Ni+2 = NiPara_acetate+
-        log_k   0.65
-        delta_h 0       kcal
-2Para_acetate- + Ni+2 = NiPara_acetate2
-        log_k   0.99
-        delta_h 0       kcal
+        log_k 0.65
+        delta_h 0 kcal
+2 Para_acetate- + Ni+2 = NiPara_acetate2
+        log_k 0.99
+        delta_h 0 kcal
 Phthalate-2 + Ni+2 + H+ = NiPhthalateH+
-        log_k   6.1
-        delta_h 0       kcal
+        log_k 6.1
+        delta_h 0 kcal
 Cr+2 + Edta-4 + H+ = CrHEdta-
-        log_k   6.1
-        delta_h 0       kcal
-Cr(OH)2+ + Propanoate- + 2H+ = CrPropanoate+2 + 2H2O
-        log_k   14.32
-        delta_h 0       kcal
-Cr(OH)2+ + 2Propanoate- + 2H+ = CrPropanoate2+ + 2H2O
-        log_k   16.66
-        delta_h 0       kcal
-Cr(OH)2+ + 3Propanoate- + 2H+ = CrPropanoate3 + 2H2O
-        log_k   19.32
-        delta_h 0       kcal
+        log_k 6.1
+        delta_h 0 kcal
+Cr(OH)2+ + Propanoate- + 2 H+ = CrPropanoate+2 + 2 H2O
+        log_k 14.32
+        delta_h 0 kcal
+Cr(OH)2+ + 2 Propanoate- + 2 H+ = CrPropanoate2+ + 2 H2O
+        log_k 16.66
+        delta_h 0 kcal
+Cr(OH)2+ + 3 Propanoate- + 2 H+ = CrPropanoate3 + 2 H2O
+        log_k 19.32
+        delta_h 0 kcal
 Cr+2 + Acetate- = CrAcetate+
-        log_k   1.8
-        delta_h 0       kcal
-Cr+2 + 2Acetate- = CrAcetate2
-        log_k   2.92
-        delta_h 0       kcal
+        log_k 1.8
+        delta_h 0 kcal
+Cr+2 + 2 Acetate- = CrAcetate2
+        log_k 2.92
+        delta_h 0 kcal
 Cu+2 + Edta-4 = CuEdta-2
-        log_k   18.785
-        delta_h 0       kcal
+        log_k 18.785
+        delta_h 0 kcal
 Cu+2 + Edta-4 + H+ = CuHEdta-
-        log_k   11.195
-        delta_h 0       kcal
-Cu+2 + 2Acetate- = CuAcetate2
-        log_k   3.63
-        delta_h 0       kcal
-Cu+2 + 3Acetate- = CuAcetate3-
-        log_k   3.1
-        delta_h 0       kcal
-Cu+2 + 4Acetate- = CuAcetate4-2
-        log_k   2.9
-        delta_h 0       kcal
+        log_k 11.195
+        delta_h 0 kcal
+Cu+2 + 2 Acetate- = CuAcetate2
+        log_k 3.63
+        delta_h 0 kcal
+Cu+2 + 3 Acetate- = CuAcetate3-
+        log_k 3.1
+        delta_h 0 kcal
+Cu+2 + 4 Acetate- = CuAcetate4-2
+        log_k 2.9
+        delta_h 0 kcal
 Cu+2 + Propanoate- = CuPropanoate+
-        log_k   2.22
-        delta_h 0       kcal
-Cu+2 + 2Propanoate- = CuPropanoate2
-        log_k   2.62
-        delta_h 0       kcal
-Cu+2 + 3Propanoate- = CuPropanoate3-
-        log_k   2.3
-        delta_h 0       kcal
-Cu+2 + 4Propanoate- = CuPropanoate4-2
-        log_k   2.7
-        delta_h 0       kcal
-Cu+2 + 2Methylamine = CuMethylamine2+2
-        log_k   7.51
-        delta_h 0       kcal
+        log_k 2.22
+        delta_h 0 kcal
+Cu+2 + 2 Propanoate- = CuPropanoate2
+        log_k 2.62
+        delta_h 0 kcal
+Cu+2 + 3 Propanoate- = CuPropanoate3-
+        log_k 2.3
+        delta_h 0 kcal
+Cu+2 + 4 Propanoate- = CuPropanoate4-2
+        log_k 2.7
+        delta_h 0 kcal
+Cu+2 + 2 Methylamine = CuMethylamine2+2
+        log_k 7.51
+        delta_h 0 kcal
 Cu+2 + Dimethylamine = CuDimethylamine+2
-        log_k   3.21
-        delta_h 0       kcal
-Cu+2 + 2Dimethylamine = CuDimethylamine2+2
-        log_k   5.66
-        delta_h 0       kcal
-Cu+2 + 3Dimethylamine = CuDimethylamine3+2
-        log_k   7.26
-        delta_h 0       kcal
+        log_k 3.21
+        delta_h 0 kcal
+Cu+2 + 2 Dimethylamine = CuDimethylamine2+2
+        log_k 5.66
+        delta_h 0 kcal
+Cu+2 + 3 Dimethylamine = CuDimethylamine3+2
+        log_k 7.26
+        delta_h 0 kcal
 Cu+2 + Butanoate- = CuButanoate+
-        log_k   2.14
-        delta_h 0       kcal
-Cu+2 + 2Butanoate- = CuButanoate2
-        log_k   2.6
-        delta_h 0       kcal
-Cu+2 + 3Butanoate- = CuButanoate3-
-        log_k   2.3
-        delta_h 0       kcal
-Cu+2 + 4Butanoate- = CuButanoate4-2
-        log_k   2.95
-        delta_h 0       kcal
+        log_k 2.14
+        delta_h 0 kcal
+Cu+2 + 2 Butanoate- = CuButanoate2
+        log_k 2.6
+        delta_h 0 kcal
+Cu+2 + 3 Butanoate- = CuButanoate3-
+        log_k 2.3
+        delta_h 0 kcal
+Cu+2 + 4 Butanoate- = CuButanoate4-2
+        log_k 2.95
+        delta_h 0 kcal
 Cu+2 + Isobutyrate- = CuIsobutyrate+
-        log_k   2.17
-        delta_h 0       kcal
-Cu+2 + 2Isobutyrate- = CuIsobutyrate2
-        log_k   2.7
-        delta_h 0       kcal
+        log_k 2.17
+        delta_h 0 kcal
+Cu+2 + 2 Isobutyrate- = CuIsobutyrate2
+        log_k 2.7
+        delta_h 0 kcal
 Pb+2 + Citrate-3 = PbCitrate-
-        log_k   4.34
-        delta_h 0       kcal
-Pb+2 + 2Citrate-3 = PbCitrate2-4
-        log_k   6.08
-        delta_h 0       kcal
-Pb+2 + 3Citrate-3 = PbCitrate3-7
-        log_k   6.97
-        delta_h 0       kcal
+        log_k 4.34
+        delta_h 0 kcal
+Pb+2 + 2 Citrate-3 = PbCitrate2-4
+        log_k 6.08
+        delta_h 0 kcal
+Pb+2 + 3 Citrate-3 = PbCitrate3-7
+        log_k 6.97
+        delta_h 0 kcal
 Pb+2 + Nta-3 = PbNta-
-        log_k   11.6233
-        delta_h 0       kcal
+        log_k 11.6233
+        delta_h 0 kcal
 Pb+2 + Nta-3 + H+ = PbHNta
-        log_k   3.795
-        delta_h 0       kcal
+        log_k 3.795
+        delta_h 0 kcal
 Pb+2 + Edta-4 + H+ = PbHEdta-
-        log_k   9.68
-        delta_h 0       kcal
-Pb+2 + Edta-4 + 2H+ = PbH2Edta
-        log_k   6.22
-        delta_h 0       kcal
+        log_k 9.68
+        delta_h 0 kcal
+Pb+2 + Edta-4 + 2 H+ = PbH2Edta
+        log_k 6.22
+        delta_h 0 kcal
 Pb+2 + Acetate- = PbAcetate+
-        log_k   2.87
-        delta_h 0       kcal
-Pb+2 + 2Acetate- = PbAcetate2
-        log_k   4.08
-        delta_h 0       kcal
-Pb+2 + 3Acetate- = PbAcetate3-
-        log_k   3.59
-        delta_h 0       kcal
+        log_k 2.87
+        delta_h 0 kcal
+Pb+2 + 2 Acetate- = PbAcetate2
+        log_k 4.08
+        delta_h 0 kcal
+Pb+2 + 3 Acetate- = PbAcetate3-
+        log_k 3.59
+        delta_h 0 kcal
 Pb+2 + Propanoate- = PbPropanoate+
-        log_k   2.64
-        delta_h 0       kcal
-Pb+2 + 2Propanoate- = PbPropanoate2
-        log_k   4.15
-        delta_h 0       kcal
-Pb+2 + 3Propanoate- = PbPropanoate3-
-        log_k   2.99
-        delta_h 0       kcal
-Pb+2 + 4Propanoate- = PbPropanoate4-2
-        log_k   4.18
-        delta_h 0       kcal
+        log_k 2.64
+        delta_h 0 kcal
+Pb+2 + 2 Propanoate- = PbPropanoate2
+        log_k 4.15
+        delta_h 0 kcal
+Pb+2 + 3 Propanoate- = PbPropanoate3-
+        log_k 2.99
+        delta_h 0 kcal
+Pb+2 + 4 Propanoate- = PbPropanoate4-2
+        log_k 4.18
+        delta_h 0 kcal
 Pb+2 + Butanoate- = PbButanoate+
-        log_k   2.125
-        delta_h 0       kcal
-Pb+2 + 2Butanoate- = PbButanoate2
-        log_k   3.735
-        delta_h 0       kcal
-Pb+2 + 3Butanoate- = PbButanoate3-
-        log_k   4.125
-        delta_h 0       kcal
-Pb+2 + 4Butanoate- = PbButanoate4-2
-        log_k   4.43
-        delta_h 0       kcal
+        log_k 2.125
+        delta_h 0 kcal
+Pb+2 + 2 Butanoate- = PbButanoate2
+        log_k 3.735
+        delta_h 0 kcal
+Pb+2 + 3 Butanoate- = PbButanoate3-
+        log_k 4.125
+        delta_h 0 kcal
+Pb+2 + 4 Butanoate- = PbButanoate4-2
+        log_k 4.43
+        delta_h 0 kcal
 Ni+2 + Citrate-3 = NiCitrate-
-        log_k   6.62
-        delta_h 0       kcal
+        log_k 6.62
+        delta_h 0 kcal
 Ni+2 + Citrate-3 + H+ = NiCitrateH
-        log_k   4.09
-        delta_h 0       kcal
-Ni+2 + Citrate-3 + 2H+ = NiCitrateH2+
-        log_k   2.13
-        delta_h 0       kcal
+        log_k 4.09
+        delta_h 0 kcal
+Ni+2 + Citrate-3 + 2 H+ = NiCitrateH2+
+        log_k 2.13
+        delta_h 0 kcal
 Ni+2 + Edta-4 = NiEdta-2
-        log_k   20.33
-        delta_h 0       kcal
+        log_k 20.33
+        delta_h 0 kcal
 Ni+2 + Edta-4 + H+ = NiHEdta-
-        log_k   11.56
-        delta_h 0       kcal
+        log_k 11.56
+        delta_h 0 kcal
 Ni+2 + Propanoate- = NiPropanoate+
-        log_k   0.73
-        delta_h 0       kcal
-Ni+2 + 2Propanoate- = NiPropanoate2
-        log_k   0.8
-        delta_h 0       kcal
-Ni+2 + 3Propanoate- = NiPropanoate3-
-        log_k   0.97
-        delta_h 0       kcal
+        log_k 0.73
+        delta_h 0 kcal
+Ni+2 + 2 Propanoate- = NiPropanoate2
+        log_k 0.8
+        delta_h 0 kcal
+Ni+2 + 3 Propanoate- = NiPropanoate3-
+        log_k 0.97
+        delta_h 0 kcal
 Ni+2 + Butanoate- = NiButanoate+
-        log_k   0.77
-        delta_h 0       kcal
-Ni+2 + 2Butanoate- = NiButanoate2
-        log_k   0.85
-        delta_h 0       kcal
-Ni+2 + 3Butanoate- = NiButanoate3-
-        log_k   1.34
-        delta_h 0       kcal
+        log_k 0.77
+        delta_h 0 kcal
+Ni+2 + 2 Butanoate- = NiButanoate2
+        log_k 0.85
+        delta_h 0 kcal
+Ni+2 + 3 Butanoate- = NiButanoate3-
+        log_k 1.34
+        delta_h 0 kcal
 Ni+2 + Npropylamine = NiNpropylamine+2
-        log_k   2.81
-        delta_h 0       kcal
-Ni+2 + 2Npropylamine = NiNpropylamine2+2
-        log_k   5.02
-        delta_h 0       kcal
-Ni+2 + 3Npropylamine = NiNpropylamine3+2
-        log_k   6.79
-        delta_h 0       kcal
-Ni+2 + 4Npropylamine = NiNpropylamine4+2
-        log_k   8.31
-        delta_h 0       kcal
+        log_k 2.81
+        delta_h 0 kcal
+Ni+2 + 2 Npropylamine = NiNpropylamine2+2
+        log_k 5.02
+        delta_h 0 kcal
+Ni+2 + 3 Npropylamine = NiNpropylamine3+2
+        log_k 6.79
+        delta_h 0 kcal
+Ni+2 + 4 Npropylamine = NiNpropylamine4+2
+        log_k 8.31
+        delta_h 0 kcal
 Ni+2 + Isopropylamine = NiIsopropylamine+2
-        log_k   2.71
-        delta_h 0       kcal
-Ni+2 + 2Isopropylamine = NiIsopropylamine2+2
-        log_k   4.86
-        delta_h 0       kcal
-Ni+2 + 3Isopropylamine = NiIsopropylamine3+2
-        log_k   6.57
-        delta_h 0       kcal
-Ni+2 + 4Isopropylamine = NiIsopropylamine4+2
-        log_k   7.83
-        delta_h 0       kcal
-Ni+2 + 5Isopropylamine = NiIsopropylamine5+2
-        log_k   8.43
-        delta_h 0       kcal
+        log_k 2.71
+        delta_h 0 kcal
+Ni+2 + 2 Isopropylamine = NiIsopropylamine2+2
+        log_k 4.86
+        delta_h 0 kcal
+Ni+2 + 3 Isopropylamine = NiIsopropylamine3+2
+        log_k 6.57
+        delta_h 0 kcal
+Ni+2 + 4 Isopropylamine = NiIsopropylamine4+2
+        log_k 7.83
+        delta_h 0 kcal
+Ni+2 + 5 Isopropylamine = NiIsopropylamine5+2
+        log_k 8.43
+        delta_h 0 kcal
 Ag+ + Diethylamine = AgDiethylamine+
-        log_k   3.965
-        delta_h 0       kcal
-Ag+ + 2Diethylamine = AgDiethylamine2+
-        log_k   7.02
-        delta_h 0       kcal
+        log_k 3.965
+        delta_h 0 kcal
+Ag+ + 2 Diethylamine = AgDiethylamine2+
+        log_k 7.02
+        delta_h 0 kcal
 Ag+ + Methylamine = AgMethylamine+
-        log_k   3.18
-        delta_h 0       kcal
-Ag+ + 2Methylamine = AgMethylamine2+
-        log_k   7.14
-        delta_h 0       kcal
+        log_k 3.18
+        delta_h 0 kcal
+Ag+ + 2 Methylamine = AgMethylamine2+
+        log_k 7.14
+        delta_h 0 kcal
 Ag+ + Hexylamine = AgHexylamine+
-        log_k   3.66
-        delta_h 0       kcal
-Ag+ + 2Hexylamine = AgHexylamine2+
-        log_k   7.35
-        delta_h 0       kcal
+        log_k 3.66
+        delta_h 0 kcal
+Ag+ + 2 Hexylamine = AgHexylamine2+
+        log_k 7.35
+        delta_h 0 kcal
 Ag+ + Isopropylamine = AgIsopropylamine+
-        log_k   3.19
-        delta_h 0       kcal
-Ag+ + 2Isopropylamine = AgIsopropylamine2+
-        log_k   6.85
-        delta_h 0       kcal
+        log_k 3.19
+        delta_h 0 kcal
+Ag+ + 2 Isopropylamine = AgIsopropylamine2+
+        log_k 6.85
+        delta_h 0 kcal
 Ag+ + Nbutylamine = AgNbutylamine+
-        log_k   3.55
-        delta_h 0       kcal
-Ag+ + 2Nbutylamine = AgNbutylamine2+
-        log_k   7.77
-        delta_h 0       kcal
+        log_k 3.55
+        delta_h 0 kcal
+Ag+ + 2 Nbutylamine = AgNbutylamine2+
+        log_k 7.77
+        delta_h 0 kcal
 Ag+ + Glutamate-2 = AgGlutamate-
-        log_k   3.79
-        delta_h 0       kcal
-Ag+ + 2Glutamate-2 = AgGlutamate2-3
-        log_k   6.55
-        delta_h 0       kcal
+        log_k 3.79
+        delta_h 0 kcal
+Ag+ + 2 Glutamate-2 = AgGlutamate2-3
+        log_k 6.55
+        delta_h 0 kcal
 Ag+ + Nta-3 = AgNta-2
-        log_k   5.36
-        delta_h 0       kcal
+        log_k 5.36
+        delta_h 0 kcal
 Ag+ + Edta-4 = AgEdta-3
-        log_k   7.355
-        delta_h 0       kcal
-Ag+ + 2Edta-4 = AgEdta2-7
-        log_k   11.355
-        delta_h 0       kcal
+        log_k 7.355
+        delta_h 0 kcal
+Ag+ + 2 Edta-4 = AgEdta2-7
+        log_k 11.355
+        delta_h 0 kcal
 Ag+ + Edta-4 + H+ = AgHEdta-2
-        log_k   3.36
-        delta_h 0       kcal
+        log_k 3.36
+        delta_h 0 kcal
 Ag+ + Two_methylpyridine = AgTwo_methylpyridine+
-        log_k   2.32
-        delta_h 0       kcal
-Ag+ + 2Two_methylpyridine = AgTwo_methylpyridine2+
-        log_k   4.68
-        delta_h 0       kcal
+        log_k 2.32
+        delta_h 0 kcal
+Ag+ + 2 Two_methylpyridine = AgTwo_methylpyridine2+
+        log_k 4.68
+        delta_h 0 kcal
 Ag+ + Three_methylpyridine = AgThree_methylpyridine+
-        log_k   2.2
-        delta_h 0       kcal
-Ag+ + 2Three_methylpyridine = AgThree_methylpyridine2+
-        log_k   4.46
-        delta_h 0       kcal
+        log_k 2.2
+        delta_h 0 kcal
+Ag+ + 2 Three_methylpyridine = AgThree_methylpyridine2+
+        log_k 4.46
+        delta_h 0 kcal
 Ag+ + Four_methylpyridine = AgFour_methylpyridine+
-        log_k   2.21
-        delta_h 0       kcal
-Ag+ + 2Four_methylpyridine = AgFour_methylpyridine2+
-        log_k   4.67
-        delta_h 0       kcal
+        log_k 2.21
+        delta_h 0 kcal
+Ag+ + 2 Four_methylpyridine = AgFour_methylpyridine2+
+        log_k 4.67
+        delta_h 0 kcal
 Ag+ + Npropylamine = AgNpropylamine+
-        log_k   3.47
-        delta_h 0       kcal
-Ag+ + 2Npropylamine = AgNpropylamine2+
-        log_k   7.51
-        delta_h 0       kcal
+        log_k 3.47
+        delta_h 0 kcal
+Ag+ + 2 Npropylamine = AgNpropylamine2+
+        log_k 7.51
+        delta_h 0 kcal
 Zn+2 + Glutamate-2 = ZnGlutamate
-        log_k   3.79
-        delta_h 0       kcal
-Zn+2 + 2Glutamate-2 = ZnGlutamate2-2
-        log_k   8.25
-        delta_h 0       kcal
-Zn+2 + 3Glutamate-2 = ZnGlutamate3-4
-        log_k   9.8
-        delta_h 0       kcal
+        log_k 3.79
+        delta_h 0 kcal
+Zn+2 + 2 Glutamate-2 = ZnGlutamate2-2
+        log_k 8.25
+        delta_h 0 kcal
+Zn+2 + 3 Glutamate-2 = ZnGlutamate3-4
+        log_k 9.8
+        delta_h 0 kcal
 Zn+2 + Three_methylpyridine = ZnThree_methylpyridine+2
-        log_k   1
-        delta_h 0       kcal
-Zn+2 + 2Three_methylpyridine = ZnThree_methylpyridine2+2
-        log_k   2.1
-        delta_h 0       kcal
-Zn+2 + 3Three_methylpyridine = ZnThree_methylpyridine3+2
-        log_k   2.6
-        delta_h 0       kcal
-Zn+2 + 4Three_methylpyridine = ZnThree_methylpyridine4+2
-        log_k   3.7
-        delta_h 0       kcal
+        log_k 1
+        delta_h 0 kcal
+Zn+2 + 2 Three_methylpyridine = ZnThree_methylpyridine2+2
+        log_k 2.1
+        delta_h 0 kcal
+Zn+2 + 3 Three_methylpyridine = ZnThree_methylpyridine3+2
+        log_k 2.6
+        delta_h 0 kcal
+Zn+2 + 4 Three_methylpyridine = ZnThree_methylpyridine4+2
+        log_k 3.7
+        delta_h 0 kcal
 Zn+2 + Glycine- = ZnGlycine+
-        log_k   5.38
-        delta_h 0       kcal
-Zn+2 + 2Glycine- = ZnGlycine2
-        log_k   9.81
-        delta_h 0       kcal
-Zn+2 + 3Glycine- = ZnGlycine3-
-        log_k   12.3
-        delta_h 0       kcal
+        log_k 5.38
+        delta_h 0 kcal
+Zn+2 + 2 Glycine- = ZnGlycine2
+        log_k 9.81
+        delta_h 0 kcal
+Zn+2 + 3 Glycine- = ZnGlycine3-
+        log_k 12.3
+        delta_h 0 kcal
 Zn+2 + Citrate-3 = ZnCitrate-
-        log_k   6.1
-        delta_h 0       kcal
-Zn+2 + 2Citrate-3 = ZnCitrate2-4
-        log_k   6.7
-        delta_h 0       kcal
+        log_k 6.1
+        delta_h 0 kcal
+Zn+2 + 2 Citrate-3 = ZnCitrate2-4
+        log_k 6.7
+        delta_h 0 kcal
 Zn+2 + Citrate-3 + H+ = ZnCitrateH
-        log_k   3.78
-        delta_h 0       kcal
-Zn+2 + Citrate-3 + 2H+ = ZnCitrateH2+
-        log_k   1.68
-        delta_h 0       kcal
+        log_k 3.78
+        delta_h 0 kcal
+Zn+2 + Citrate-3 + 2 H+ = ZnCitrateH2+
+        log_k 1.68
+        delta_h 0 kcal
 Zn+2 + Phthalate-2 = ZnPhthalate
-        log_k   2.91
-        delta_h 0       kcal
-Zn+2 + 2Phthalate-2 = ZnPhthalate2-2
-        log_k   4.2
-        delta_h 0       kcal
+        log_k 2.91
+        delta_h 0 kcal
+Zn+2 + 2 Phthalate-2 = ZnPhthalate2-2
+        log_k 4.2
+        delta_h 0 kcal
 Pb+2 + Glutamate-2 = PbGlutamate
-        log_k   4.7
-        delta_h 0       kcal
-Pb+2 + 2Glutamate-2 = PbGlutamate2-2
-        log_k   7.55
-        delta_h 0       kcal
+        log_k 4.7
+        delta_h 0 kcal
+Pb+2 + 2 Glutamate-2 = PbGlutamate2-2
+        log_k 7.55
+        delta_h 0 kcal
 Pb+2 + Edta-4 = PbEdta-2
-        log_k   17.88
-        delta_h 0       kcal
+        log_k 17.88
+        delta_h 0 kcal
 Pb+2 + Phthalate-2 = PbPhthalate
-        log_k   2.78
-        delta_h 0       kcal
-Pb+2 + 2Phthalate-2 = PbPhthalate2-2
-        log_k   4.01
-        delta_h 0       kcal
+        log_k 2.78
+        delta_h 0 kcal
+Pb+2 + 2 Phthalate-2 = PbPhthalate2-2
+        log_k 4.01
+        delta_h 0 kcal
 Pb+2 + Phthalate-2 + H+ = PbPhthalateH+
-        log_k   6.56
-        delta_h 0       kcal
-Pb+2 + 4Acetate- = PbAcetate4-2
-        log_k   3.4
-        delta_h 0       kcal
+        log_k 6.56
+        delta_h 0 kcal
+Pb+2 + 4 Acetate- = PbAcetate4-2
+        log_k 3.4
+        delta_h 0 kcal
 Cu+2 + Nta-3 = CuNta-
-        log_k   13.1
-        delta_h 0       kcal
-Cu+2 + 2Nta-3 = CuNta2-4
-        log_k   17.5
-        delta_h 0       kcal
+        log_k 13.1
+        delta_h 0 kcal
+Cu+2 + 2 Nta-3 = CuNta2-4
+        log_k 17.5
+        delta_h 0 kcal
 Cu+2 + Methylamine = CuMethylamine+2
-        log_k   4.11
-        delta_h 0       kcal
-Cu+2 + 3Methylamine = CuMethylamine3+2
-        log_k   10.21
-        delta_h 0       kcal
-Cu+2 + 4Methylamine = CuMethylamine4+2
-        log_k   12.08
-        delta_h 0       kcal
+        log_k 4.11
+        delta_h 0 kcal
+Cu+2 + 3 Methylamine = CuMethylamine3+2
+        log_k 10.21
+        delta_h 0 kcal
+Cu+2 + 4 Methylamine = CuMethylamine4+2
+        log_k 12.08
+        delta_h 0 kcal
 Cu+2 + Three_methylpyridine = CuThree_methylpyridine+2
-        log_k   2.74
-        delta_h 0       kcal
-Cu+2 + 2Three_methylpyridine = CuThree_methylpyridine2+2
-        log_k   4.8
-        delta_h 0       kcal
-Cu+2 + 3Three_methylpyridine = CuThree_methylpyridine3+2
-        log_k   6.3
-        delta_h 0       kcal
-Cu+2 + 4Three_methylpyridine = CuThree_methylpyridine4+2
-        log_k   7.2
-        delta_h 0       kcal
+        log_k 2.74
+        delta_h 0 kcal
+Cu+2 + 2 Three_methylpyridine = CuThree_methylpyridine2+2
+        log_k 4.8
+        delta_h 0 kcal
+Cu+2 + 3 Three_methylpyridine = CuThree_methylpyridine3+2
+        log_k 6.3
+        delta_h 0 kcal
+Cu+2 + 4 Three_methylpyridine = CuThree_methylpyridine4+2
+        log_k 7.2
+        delta_h 0 kcal
 Cu+2 + Four_methylpyridine = CuFour_methylpyridine+2
-        log_k   2.88
-        delta_h 0       kcal
-Cu+2 + 2Four_methylpyridine = CuFour_methylpyridine2+2
-        log_k   5.16
-        delta_h 0       kcal
-Cu+2 + 3Four_methylpyridine = CuFour_methylpyridine3+2
-        log_k   6.77
-        delta_h 0       kcal
-Cu+2 + 4Four_methylpyridine = CuFour_methylpyridine4+2
-        log_k   8.08
-        delta_h 0       kcal
-Cu+2 + 5Four_methylpyridine = CuFour_methylpyridine5+2
-        log_k   8.3
-        delta_h 0       kcal
+        log_k 2.88
+        delta_h 0 kcal
+Cu+2 + 2 Four_methylpyridine = CuFour_methylpyridine2+2
+        log_k 5.16
+        delta_h 0 kcal
+Cu+2 + 3 Four_methylpyridine = CuFour_methylpyridine3+2
+        log_k 6.77
+        delta_h 0 kcal
+Cu+2 + 4 Four_methylpyridine = CuFour_methylpyridine4+2
+        log_k 8.08
+        delta_h 0 kcal
+Cu+2 + 5 Four_methylpyridine = CuFour_methylpyridine5+2
+        log_k 8.3
+        delta_h 0 kcal
 # Duplicate entry
 #Cu+2 + Glutamate-2 = CuGlutamate
 #       log_k   8.33
 #       delta_h 0       kcal
 Cu+2 + Citrate-3 = CuCitrate-
-        log_k   7.26
-        delta_h 0       kcal
-Cu+2 + 2Citrate-3 = CuCitrate2-4
-        log_k   8.72
-        delta_h 0       kcal
+        log_k 7.26
+        delta_h 0 kcal
+Cu+2 + 2 Citrate-3 = CuCitrate2-4
+        log_k 8.72
+        delta_h 0 kcal
 Cu+2 + Citrate-3 + H+ = CuHCitrate
-        log_k   4.27
-        delta_h 0       kcal
-Cu+2 + Citrate-3 + 2H+ = CuH2Citrate+
-        log_k   2.2
-        delta_h 0       kcal
+        log_k 4.27
+        delta_h 0 kcal
+Cu+2 + Citrate-3 + 2 H+ = CuH2Citrate+
+        log_k 2.2
+        delta_h 0 kcal
 Cu+2 + Isovalerate- = CuIsovalerate+
-        log_k   2.08
-        delta_h 0       kcal
+        log_k 2.08
+        delta_h 0 kcal
 Cu+2 + Phthalate-2 = CuPhthalate
-        log_k   4.04
-        delta_h 0       kcal
+        log_k 4.04
+        delta_h 0 kcal
 Cu+2 + Phthalate-2 + H+ = CuPhthalateH+
-        log_k   6.74
-        delta_h 0       kcal
-        -gamma  4       0
+        log_k 6.74
+        delta_h 0 kcal
+        -gamma 4 0
 Cu+2 + Valerate- = CuValerate+
-        log_k   2.12
-        delta_h 0       kcal
-Cu+2 + 2Valerate- = CuValerate2
-        log_k   3
-        delta_h 0       kcal
+        log_k 2.12
+        delta_h 0 kcal
+Cu+2 + 2 Valerate- = CuValerate2
+        log_k 3
+        delta_h 0 kcal
 Ba+2 + Edta-4 = BaEdta-2
-        log_k   8
-        delta_h 0       kcal
+        log_k 8
+        delta_h 0 kcal
 Ba+2 + Citrate-3 = BaCitrate-
-        log_k   4.06
-        delta_h 0       kcal
+        log_k 4.06
+        delta_h 0 kcal
 Ba+2 + Citrate-3 + H+ = BaCitrateH
-        log_k   2.7
-        delta_h 0       kcal
-Ba+2 + Citrate-3 + 2H+ = BaCitrateH2+
-        log_k   1.27
-        delta_h 0       kcal
+        log_k 2.7
+        delta_h 0 kcal
+Ba+2 + Citrate-3 + 2 H+ = BaCitrateH2+
+        log_k 1.27
+        delta_h 0 kcal
 Ba+2 + Propanoate- = BaPropanoate+
-        log_k   0.34
-        delta_h 0       kcal
+        log_k 0.34
+        delta_h 0 kcal
 Ba+2 + Butanoate- = BaButanoate+
-        log_k   0.94
-        delta_h 0       kcal
+        log_k 0.94
+        delta_h 0 kcal
 Cr+2 + Edta-4 = CrEdta-2
-        log_k   13.61
-        delta_h 0       kcal
+        log_k 13.61
+        delta_h 0 kcal
 Ni+2 + Two_methylpyridine = NiTwo_methylpyridine+2
-        log_k   0.4
-        delta_h 0       kcal
+        log_k 0.4
+        delta_h 0 kcal
 Ni+2 + Three_methylpyridine = NiThree_methylpyridine+2
-        log_k   2.02
-        delta_h 0       kcal
-Ni+2 + 2Three_methylpyridine = NiThree_methylpyridine2+2
-        log_k   3.3
-        delta_h 0       kcal
-Ni+2 + 3Three_methylpyridine = NiThree_methylpyridine3+2
-        log_k   4.1
-        delta_h 0       kcal
-Ni+2 + 4Three_methylpyridine = NiThree_methylpyridine4+2
-        log_k   4.6
-        delta_h 0       kcal
+        log_k 2.02
+        delta_h 0 kcal
+Ni+2 + 2 Three_methylpyridine = NiThree_methylpyridine2+2
+        log_k 3.3
+        delta_h 0 kcal
+Ni+2 + 3 Three_methylpyridine = NiThree_methylpyridine3+2
+        log_k 4.1
+        delta_h 0 kcal
+Ni+2 + 4 Three_methylpyridine = NiThree_methylpyridine4+2
+        log_k 4.6
+        delta_h 0 kcal
 Ni+2 + Four_methylpyridine = NiFour_methylpyridine+2
-        log_k   2.11
-        delta_h 0       kcal
-Ni+2 + 2Four_methylpyridine = NiFour_methylpyridine2+2
-        log_k   3.59
-        delta_h 0       kcal
-Ni+2 + 3Four_methylpyridine = NiFour_methylpyridine3+2
-        log_k   4.34
-        delta_h 0       kcal
-Ni+2 + 4Four_methylpyridine = NiFour_methylpyridine4+2
-        log_k   4.7
-        delta_h 0       kcal
-        -gamma  0       0.04
-Ni+2 + Diethylamine = NiDiethylamine1+2
-        log_k   2.78
-        delta_h 0       kcal
-Ni+2 + 2Diethylamine = NiDiethylamine2+2
-        log_k   4.97
-        delta_h 0       kcal
-Ni+2 + 3Diethylamine = NiDiethylamine3+2
-        log_k   6.72
-        delta_h 0       kcal
-Ni+2 + 4Diethylamine = NiDiethylamine4+2
-        log_k   7.93
-        delta_h 0       kcal
-Ni+2 + 5Diethylamine = NiDiethylamine5+2
-        log_k   8.87
-        delta_h 0       kcal
-Ni+2 + 3Glycine- = NiGlycine3-
-        log_k   14.2
-        delta_h 0       kcal
+        log_k 2.11
+        delta_h 0 kcal
+Ni+2 + 2 Four_methylpyridine = NiFour_methylpyridine2+2
+        log_k 3.59
+        delta_h 0 kcal
+Ni+2 + 3 Four_methylpyridine = NiFour_methylpyridine3+2
+        log_k 4.34
+        delta_h 0 kcal
+Ni+2 + 4 Four_methylpyridine = NiFour_methylpyridine4+2
+        log_k 4.7
+        delta_h 0 kcal
+        -gamma 0 0.04
+Ni+2 + Diethylamine = NiDiethylamine+2
+        log_k 2.78
+        delta_h 0 kcal
+Ni+2 + 2 Diethylamine = NiDiethylamine2+2
+        log_k 4.97
+        delta_h 0 kcal
+Ni+2 + 3 Diethylamine = NiDiethylamine3+2
+        log_k 6.72
+        delta_h 0 kcal
+Ni+2 + 4 Diethylamine = NiDiethylamine4+2
+        log_k 7.93
+        delta_h 0 kcal
+Ni+2 + 5 Diethylamine = NiDiethylamine5+2
+        log_k 8.87
+        delta_h 0 kcal
+Ni+2 + 3 Glycine- = NiGlycine3-
+        log_k 14.2
+        delta_h 0 kcal
 Cd+2 + Three_methylpyridine = CdThree_methylpyridine+2
-        log_k   1.62
-        delta_h 0       kcal
-Cd+2 + 2Three_methylpyridine = CdThree_methylpyridine2+2
-        log_k   2.8
-        delta_h 0       kcal
-Cd+2 + 3Three_methylpyridine = CdThree_methylpyridine3+2
-        log_k   3.6
-        delta_h 0       kcal
-Cd+2 + 4Three_methylpyridine = CdThree_methylpyridine4+2
-        log_k   4
-        delta_h 0       kcal
+        log_k 1.62
+        delta_h 0 kcal
+Cd+2 + 2 Three_methylpyridine = CdThree_methylpyridine2+2
+        log_k 2.8
+        delta_h 0 kcal
+Cd+2 + 3 Three_methylpyridine = CdThree_methylpyridine3+2
+        log_k 3.6
+        delta_h 0 kcal
+Cd+2 + 4 Three_methylpyridine = CdThree_methylpyridine4+2
+        log_k 4
+        delta_h 0 kcal
 Cd+2 + Four_methylpyridine = CdFour_methylpyridine+2
-        log_k   1.51
-        delta_h 0       kcal
-Cd+2 + 2Four_methylpyridine = CdFour_methylpyridine2+2
-        log_k   2.5
-        delta_h 0       kcal
-Cd+2 + 3Four_methylpyridine = CdFour_methylpyridine3+2
-        log_k   2.9
-        delta_h 0       kcal
-Cd+2 + 4Four_methylpyridine = CdFour_methylpyridine4+2
-        log_k   4
-        delta_h 0       kcal
-Cd+2 + 3Glycine- = CdGlycine3-
-        log_k   10.7
-        delta_h 0       kcal
-Cd+2 + 2Phthalate-2 = CdPhthalate2-2
-        log_k   2.88
-        delta_h 0       kcal
+        log_k 1.51
+        delta_h 0 kcal
+Cd+2 + 2 Four_methylpyridine = CdFour_methylpyridine2+2
+        log_k 2.5
+        delta_h 0 kcal
+Cd+2 + 3 Four_methylpyridine = CdFour_methylpyridine3+2
+        log_k 2.9
+        delta_h 0 kcal
+Cd+2 + 4 Four_methylpyridine = CdFour_methylpyridine4+2
+        log_k 4
+        delta_h 0 kcal
+Cd+2 + 3 Glycine- = CdGlycine3-
+        log_k 10.7
+        delta_h 0 kcal
+Cd+2 + 2 Phthalate-2 = CdPhthalate2-2
+        log_k 2.88
+        delta_h 0 kcal
 Cd+2 + Phthalate-2 + H+ = CdPhthalateH+
-        log_k   5.88
-        delta_h 0       kcal
+        log_k 5.88
+        delta_h 0 kcal
 Cd+2 + Isovalerate- = CdIsovalerate+
-        log_k   1.34
-        delta_h 0       kcal
-Cd+2 + 2Isovalerate- = CdIsovalerate2
-        log_k   2.3
-        delta_h 0       kcal
-Cd+2 + 3Isovalerate- = CdIsovalerate3-
-        log_k   2.5
-        delta_h 0       kcal
-Cd+2 + 4Isovalerate- = CdIsovalerate4-2
-        log_k   2
-        delta_h 0       kcal
-0.5Hg2+2 + Formate- = HgFormate
-        log_k   2.94
-        delta_h 0       kcal
-0.5Hg2+2 + 2Formate- = HgFormate2-
-        log_k   5.45
-        delta_h 0       kcal
-0.5Hg2+2 + Acetate- = HgAcetate
-        log_k   7.14
-        delta_h 0       kcal
-0.5Hg2+2 + 2Acetate- = HgAcetate2-
-        log_k   13.26
-        delta_h 0       kcal
-0.5Hg2+2 + Propanoate- = HgPropanoate
-        log_k   3.72
-        delta_h 0       kcal
-0.5Hg2+2 + 2Propanoate- = HgPropanoate2-
-        log_k   6.99
-        delta_h 0       kcal
-Hg(OH)2 + Propanoate- + 2H+ = HgPropanoate+ + 2H2O
-        log_k   9.417
-        delta_h 0       kcal
-Hg(OH)2 + 2Propanoate- + 2H+ = HgPropanoate2 + 2H2O
-        log_k   13.107
-        delta_h 0       kcal
+        log_k 1.34
+        delta_h 0 kcal
+Cd+2 + 2 Isovalerate- = CdIsovalerate2
+        log_k 2.3
+        delta_h 0 kcal
+Cd+2 + 3 Isovalerate- = CdIsovalerate3-
+        log_k 2.5
+        delta_h 0 kcal
+Cd+2 + 4 Isovalerate- = CdIsovalerate4-2
+        log_k 2
+        delta_h 0 kcal
+0.5 Hg2+2 + Formate- = HgFormate
+        log_k 2.94
+        delta_h 0 kcal
+0.5 Hg2+2 + 2 Formate- = HgFormate2-
+        log_k 5.45
+        delta_h 0 kcal
+0.5 Hg2+2 + Acetate- = HgAcetate
+        log_k 7.14
+        delta_h 0 kcal
+0.5 Hg2+2 + 2 Acetate- = HgAcetate2-
+        log_k 13.26
+        delta_h 0 kcal
+0.5 Hg2+2 + Propanoate- = HgPropanoate
+        log_k 3.72
+        delta_h 0 kcal
+0.5 Hg2+2 + 2 Propanoate- = HgPropanoate2-
+        log_k 6.99
+        delta_h 0 kcal
+Hg(OH)2 + Propanoate- + 2 H+ = HgPropanoate+ + 2 H2O
+        log_k 9.417
+        delta_h 0 kcal
+Hg(OH)2 + 2 Propanoate- + 2 H+ = HgPropanoate2 + 2 H2O
+        log_k 13.107
+        delta_h 0 kcal
 Tl+ + Citrate-3 = TlCitrate-2
-        log_k   1.61
-        delta_h 0       kcal
+        log_k 1.61
+        delta_h 0 kcal
 Tl+ + Nta-3 = TlNta-2
-        log_k   4.71
-        delta_h 0       kcal
+        log_k 4.71
+        delta_h 0 kcal
 Tl+ + Edta-4 = TlEdta-3
-        log_k   6.41
-        delta_h 0       kcal
+        log_k 6.41
+        delta_h 0 kcal
 Tl+ + Acetate- = TlAcetate
-        log_k   -0.11
-        delta_h 0       kcal
+        log_k -0.11
+        delta_h 0 kcal
 Zn+2 + Edta-4 = ZnEdta-2
-        log_k   16.44
-        delta_h 0       kcal
+        log_k 16.44
+        delta_h 0 kcal
 Zn+2 + Edta-4 + H+ = ZnHEdta-
-        log_k   9
-        delta_h 0       kcal
+        log_k 9
+        delta_h 0 kcal
 Zn+2 + Acetate- = ZnAcetate+
-        log_k   1.57
-        delta_h 0       kcal
-Zn+2 + 2Acetate- = ZnAcetate2
-        log_k   1.9
-        delta_h 0       kcal
-Zn+2 + 3Acetate- = ZnAcetate3-
-        log_k   1.57
-        delta_h 0       kcal
-Zn+2 + 4Acetate- = ZnAcetate4-2
-        log_k   1.36
-        delta_h 0       kcal
+        log_k 1.57
+        delta_h 0 kcal
+Zn+2 + 2 Acetate- = ZnAcetate2
+        log_k 1.9
+        delta_h 0 kcal
+Zn+2 + 3 Acetate- = ZnAcetate3-
+        log_k 1.57
+        delta_h 0 kcal
+Zn+2 + 4 Acetate- = ZnAcetate4-2
+        log_k 1.36
+        delta_h 0 kcal
 Zn+2 + Diethylamine = ZnDiethylamine+2
-        log_k   2.51
-        delta_h 0       kcal
-Zn+2 + 2Diethylamine = ZnDiethylamine2+2
-        log_k   4.96
-        delta_h 20      kcal
-Zn+2 + 3Diethylamine = ZnDiethylamine3+2
-        log_k   7.49
-        delta_h 0       kcal
-Zn+2 + 4Diethylamine = ZnDiethylamine4+2
-        log_k   9.83
-        delta_h 0       kcal
+        log_k 2.51
+        delta_h 0 kcal
+Zn+2 + 2 Diethylamine = ZnDiethylamine2+2
+        log_k 4.96
+        delta_h 20 kcal
+Zn+2 + 3 Diethylamine = ZnDiethylamine3+2
+        log_k 7.49
+        delta_h 0 kcal
+Zn+2 + 4 Diethylamine = ZnDiethylamine4+2
+        log_k 9.83
+        delta_h 0 kcal
 Zn+2 + Propanoate- = ZnPropanoate+
-        log_k   0.72
-        delta_h 0       kcal
-Zn+2 + 2Propanoate- = ZnPropanoate2
-        log_k   1.23
-        delta_h 0       kcal
-Zn+2 + 3Propanoate- = ZnPropanoate3-
-        log_k   1.82
-        delta_h 0       kcal
-Zn+2 + 4Propanoate- = ZnPropanoate4-2
-        log_k   1.36
-        delta_h 0       kcal
+        log_k 0.72
+        delta_h 0 kcal
+Zn+2 + 2 Propanoate- = ZnPropanoate2
+        log_k 1.23
+        delta_h 0 kcal
+Zn+2 + 3 Propanoate- = ZnPropanoate3-
+        log_k 1.82
+        delta_h 0 kcal
+Zn+2 + 4 Propanoate- = ZnPropanoate4-2
+        log_k 1.36
+        delta_h 0 kcal
 Zn+2 + Butanoate- = ZnButanoate+
-        log_k   0.983
-        delta_h 0       kcal
-Zn+2 + 2Butanoate- = ZnButanoate2
-        log_k   1.65
-        delta_h 0       kcal
-Zn+2 + 3Butanoate- = ZnButanoate3-
-        log_k   1.69
-        delta_h 0       kcal
-Zn+2 + 4Butanoate- = ZnButanoate4-2
-        log_k   2.05
-        delta_h 0       kcal
+        log_k 0.983
+        delta_h 0 kcal
+Zn+2 + 2 Butanoate- = ZnButanoate2
+        log_k 1.65
+        delta_h 0 kcal
+Zn+2 + 3 Butanoate- = ZnButanoate3-
+        log_k 1.69
+        delta_h 0 kcal
+Zn+2 + 4 Butanoate- = ZnButanoate4-2
+        log_k 2.05
+        delta_h 0 kcal
 Zn+2 + Npropylamine = ZnNpropylamine+2
-        log_k   2.42
-        delta_h 0       kcal
-Zn+2 + 2Npropylamine = ZnNpropylamine2+2
-        log_k   4.85
-        delta_h 0       kcal
-Zn+2 + 3Npropylamine = ZnNpropylamine3+2
-        log_k   7.38
-        delta_h 0       kcal
-Zn+2 + 4Npropylamine = ZnNpropylamine4+2
-        log_k   9.49
-        delta_h 0       kcal
-Zn+2 + Isopropylamine = ZnIsopropylamine1+2
-        log_k   2.37
-        delta_h 0       kcal
-Zn+2 + 2Isopropylamine = ZnIsopropylamine2+2
-        log_k   4.67
-        delta_h 0       kcal
-Zn+2 + 3Isopropylamine = ZnIsopropylamine3+2
-        log_k   7.14
-        delta_h 0       kcal
-Zn+2 + 4Isopropylamine = ZnIsopropylamine4+2
-        log_k   9.44
-        delta_h 0       kcal
+        log_k 2.42
+        delta_h 0 kcal
+Zn+2 + 2 Npropylamine = ZnNpropylamine2+2
+        log_k 4.85
+        delta_h 0 kcal
+Zn+2 + 3 Npropylamine = ZnNpropylamine3+2
+        log_k 7.38
+        delta_h 0 kcal
+Zn+2 + 4 Npropylamine = ZnNpropylamine4+2
+        log_k 9.49
+        delta_h 0 kcal
+Zn+2 + Isopropylamine = ZnIsopropylamine+2
+        log_k 2.37
+        delta_h 0 kcal
+Zn+2 + 2 Isopropylamine = ZnIsopropylamine2+2
+        log_k 4.67
+        delta_h 0 kcal
+Zn+2 + 3 Isopropylamine = ZnIsopropylamine3+2
+        log_k 7.14
+        delta_h 0 kcal
+Zn+2 + 4 Isopropylamine = ZnIsopropylamine4+2
+        log_k 9.44
+        delta_h 0 kcal
 H+ + Citrate-3 = CitrateH-2
-        log_k   6.33
-        delta_h 0       kcal
-2H+ + Citrate-3 = CitrateH2-
-        log_k   11.05
-        delta_h 0       kcal
-3H+ + Citrate-3 = CitrateH3
-        log_k   14.18
-        delta_h 0       kcal
+        log_k 6.33
+        delta_h 0 kcal
+2 H+ + Citrate-3 = CitrateH2-
+        log_k 11.05
+        delta_h 0 kcal
+3 H+ + Citrate-3 = CitrateH3
+        log_k 14.18
+        delta_h 0 kcal
 Ca+2 + Citrate-3 = CaCitrate-
-        log_k   4.73
-        delta_h 0       kcal
+        log_k 4.73
+        delta_h 0 kcal
 Ca+2 + Citrate-3 + H+ = CaCitrateH
-        log_k   3.02
-        delta_h 0       kcal
-Ca+2 + Citrate-3 + 2H+ = CaCitrateH2+
-        log_k   1.29
-        delta_h 0       kcal
+        log_k 3.02
+        delta_h 0 kcal
+Ca+2 + Citrate-3 + 2 H+ = CaCitrateH2+
+        log_k 1.29
+        delta_h 0 kcal
 Mn+2 + Citrate-3 = MnCitrate-
-        log_k   5.28
-        delta_h 0       kcal
+        log_k 5.28
+        delta_h 0 kcal
 Mn+2 + Citrate-3 + H+ = MnCitrateH
-        log_k   3.02
-        delta_h 0       kcal
+        log_k 3.02
+        delta_h 0 kcal
 Fe+2 + Citrate-3 = FeCitrate-
-        log_k   5.7
-        delta_h 0       kcal
+        log_k 5.7
+        delta_h 0 kcal
 Fe+2 + Citrate-3 + H+ = FeCitrateH
-        log_k   3.5
-        delta_h 0       kcal
+        log_k 3.5
+        delta_h 0 kcal
 Fe+3 + Citrate-3 = FeCitrate
-        log_k   12.55
-        delta_h 0       kcal
+        log_k 12.55
+        delta_h 0 kcal
 Fe+3 + Citrate-3 + H+ = FeCitrateH+
-        log_k   19.8
-        delta_h 0       kcal
+        log_k 19.8
+        delta_h 0 kcal
 H+ + Ethylenediamine = HEthylenediamine+
-        log_k   9.96
-        delta_h 0       kcal
-2H+ + Ethylenediamine = H2Ethylenediamine+2
-        log_k   16.85
-        delta_h 0       kcal
+        log_k 9.96
+        delta_h 0 kcal
+2 H+ + Ethylenediamine = H2Ethylenediamine+2
+        log_k 16.85
+        delta_h 0 kcal
 Cu+2 + Ethylenediamine = CuEthylenediamine+2
-        log_k   10.49
-        delta_h 0       kcal
-Cu+2 + 2Ethylenediamine = CuEthylenediamine2+2
-        log_k   19.62
-        delta_h 0       kcal
+        log_k 10.49
+        delta_h 0 kcal
+Cu+2 + 2 Ethylenediamine = CuEthylenediamine2+2
+        log_k 19.62
+        delta_h 0 kcal
 Cd+2 + Ethylenediamine = CdEthylenediamine+2
-        log_k   5.61
-        delta_h 0       kcal
-Cd+2 + 2Ethylenediamine = CdEthylenediamine2+2
-        log_k   10.34
-        delta_h 0       kcal
-Cd+2 + 3Ethylenediamine = CdEthylenediamine3+2
-        log_k   12.26
-        delta_h 0       kcal
+        log_k 5.61
+        delta_h 0 kcal
+Cd+2 + 2 Ethylenediamine = CdEthylenediamine2+2
+        log_k 10.34
+        delta_h 0 kcal
+Cd+2 + 3 Ethylenediamine = CdEthylenediamine3+2
+        log_k 12.26
+        delta_h 0 kcal
 Ag+ + Ethylenediamine = AgEthylenediamine+
-        log_k   4.7
-        delta_h 0       kcal
-Ag+ + 2Ethylenediamine = AgEthylenediamine2+
-        log_k   7.7
-        delta_h 0       kcal
+        log_k 4.7
+        delta_h 0 kcal
+Ag+ + 2 Ethylenediamine = AgEthylenediamine2+
+        log_k 7.7
+        delta_h 0 kcal
 Ag+ + Ethylenediamine + H+ = AgEthylenediamineH+2
-        log_k   7.31
-        delta_h 0       kcal
-2Ag+ + Ethylenediamine = Ag2Ethylenediamine+2
-        log_k   1.43
-        delta_h 0       kcal
-2Ag+ + 2Ethylenediamine = Ag2Ethylenediamine2+2
-        log_k   12.73
-        delta_h 0       kcal
+        log_k 7.31
+        delta_h 0 kcal
+2 Ag+ + Ethylenediamine = Ag2Ethylenediamine+2
+        log_k 1.43
+        delta_h 0 kcal
+2 Ag+ + 2 Ethylenediamine = Ag2Ethylenediamine2+2
+        log_k 12.73
+        delta_h 0 kcal
 Ni+2 + Ethylenediamine = NiEthylenediamine+2
-        log_k   7.24
-        delta_h 0       kcal
-Ni+2 + 2Ethylenediamine = NiEthylenediamine2+2
-        log_k   13.36
-        delta_h 0       kcal
-Ni+2 + 3Ethylenediamine = NiEthylenediamine3+2
-        log_k   17.54
-        delta_h 0       kcal
+        log_k 7.24
+        delta_h 0 kcal
+Ni+2 + 2 Ethylenediamine = NiEthylenediamine2+2
+        log_k 13.36
+        delta_h 0 kcal
+Ni+2 + 3 Ethylenediamine = NiEthylenediamine3+2
+        log_k 17.54
+        delta_h 0 kcal
 Pb+2 + Ethylenediamine = PbEthylenediamine+2
-        log_k   7
-        delta_h 0       kcal
-Pb+2 + 2Ethylenediamine = PbEthylenediamine2+2
-        log_k   8.45
-        delta_h 0       kcal
+        log_k 7
+        delta_h 0 kcal
+Pb+2 + 2 Ethylenediamine = PbEthylenediamine2+2
+        log_k 8.45
+        delta_h 0 kcal
 Zn+2 + Ethylenediamine = ZnEthylenediamine+2
-        log_k   5.65
-        delta_h 0       kcal
-Zn+2 + 2Ethylenediamine = ZnEthylenediamine2+2
-        log_k   10.62
-        delta_h 0       kcal
-Zn+2 + 3Ethylenediamine = ZnEthylenediamine3+2
-        log_k   13.83
-        delta_h 0       kcal
+        log_k 5.65
+        delta_h 0 kcal
+Zn+2 + 2 Ethylenediamine = ZnEthylenediamine2+2
+        log_k 10.62
+        delta_h 0 kcal
+Zn+2 + 3 Ethylenediamine = ZnEthylenediamine3+2
+        log_k 13.83
+        delta_h 0 kcal
 Mn+2 + Ethylenediamine = MnEthylenediamine+2
-        log_k   2.67
-        delta_h 0       kcal
-Mn+2 + 2Ethylenediamine = MnEthylenediamine2+2
-        log_k   4.2
-        delta_h 0       kcal
+        log_k 2.67
+        delta_h 0 kcal
+Mn+2 + 2 Ethylenediamine = MnEthylenediamine2+2
+        log_k 4.2
+        delta_h 0 kcal
 Fe+2 + Ethylenediamine = FeEthylenediamine+2
-        log_k   4.36
-        delta_h 0       kcal
-Fe+2 + 2Ethylenediamine = FeEthylenediamine2+2
-        log_k   7.65
-        delta_h 0       kcal
-Fe+2 + 3Ethylenediamine = FeEthylenediamine3+2
-        log_k   9.68
-        delta_h 0       kcal
+        log_k 4.36
+        delta_h 0 kcal
+Fe+2 + 2 Ethylenediamine = FeEthylenediamine2+2
+        log_k 7.65
+        delta_h 0 kcal
+Fe+2 + 3 Ethylenediamine = FeEthylenediamine3+2
+        log_k 9.68
+        delta_h 0 kcal
 H+ + Nta-3 = NtaH-2
-        log_k   10.334
-        delta_h 0       kcal
-2H+ + Nta-3 = NtaH2-
-        log_k   13.27
-        delta_h 0       kcal
-3H+ + Nta-3 = NtaH3
-        log_k   14.12
-        delta_h 0       kcal
+        log_k 10.334
+        delta_h 0 kcal
+2 H+ + Nta-3 = NtaH2-
+        log_k 13.27
+        delta_h 0 kcal
+3 H+ + Nta-3 = NtaH3
+        log_k 14.12
+        delta_h 0 kcal
 H+ + Edta-4 = EdtaH-3
-        log_k   9.96
-        delta_h 0       kcal
-2H+ + Edta-4 = EdtaH2-2
-        log_k   16.21
-        delta_h 0       kcal
-3H+ + Edta-4 = EdtaH3-
-        log_k   18.86
-        delta_h 0       kcal
-4H+ + Edta-4 = EdtaH4
-        log_k   20.93
-        delta_h 0       kcal
+        log_k 9.96
+        delta_h 0 kcal
+2 H+ + Edta-4 = EdtaH2-2
+        log_k 16.21
+        delta_h 0 kcal
+3 H+ + Edta-4 = EdtaH3-
+        log_k 18.86
+        delta_h 0 kcal
+4 H+ + Edta-4 = EdtaH4
+        log_k 20.93
+        delta_h 0 kcal
 H+ + Propanoate- = PropanoateH
-        log_k   4.874
-        delta_h 0       kcal
+        log_k 4.874
+        delta_h 0 kcal
 H+ + Methylamine = MethylamineH+
-        log_k   10.72
-        delta_h 0       kcal
+        log_k 10.72
+        delta_h 0 kcal
 H+ + Hexylamine = HexylamineH+
-        log_k   10.63
-        delta_h 0       kcal
+        log_k 10.63
+        delta_h 0 kcal
 H+ + Butanoate- = ButanoateH
-        log_k   4.73
-        delta_h 0       kcal
-4H+ + Nta-3 = NtaH4+
-        log_k   16.224
-        delta_h 0       kcal
-5H+ + Edta-4 = EdtaH5+
-        log_k   23.464
-        delta_h 0       kcal
+        log_k 4.73
+        delta_h 0 kcal
+4 H+ + Nta-3 = NtaH4+
+        log_k 16.224
+        delta_h 0 kcal
+5 H+ + Edta-4 = EdtaH5+
+        log_k 23.464
+        delta_h 0 kcal
 H+ + Diethylamine = DiethylamineH+
-        log_k   10.774
-        delta_h 0       kcal
+        log_k 10.774
+        delta_h 0 kcal
 H+ + Trimethylamine = TrimethylamineH+
-        log_k   9.8
-        delta_h 0       kcal
+        log_k 9.8
+        delta_h 0 kcal
 H+ + Two_methylpyridine = Two_methylpyridineH+
-        log_k   5.95
-        delta_h 0       kcal
+        log_k 5.95
+        delta_h 0 kcal
 H+ + Three_methylpyridine = Three_methylpyridineH+
-        log_k   5.7
-        delta_h 0       kcal
+        log_k 5.7
+        delta_h 0 kcal
 H+ + Four_methylpyridine = Four_methylpyridineH+
-        log_k   6
-        delta_h 0       kcal
+        log_k 6
+        delta_h 0 kcal
 H+ + Npropylamine = NpropylamineH+
-        log_k   10.8
-        delta_h 0       kcal
-3H+ + Glutamate-2 = GlutamateH3+
-        log_k   16.6
-        delta_h 0       kcal
+        log_k 10.8
+        delta_h 0 kcal
+3 H+ + Glutamate-2 = GlutamateH3+
+        log_k 16.6
+        delta_h 0 kcal
 H+ + Formate- = FormateH
-        log_k   3.745
-        delta_h 0       kcal
+        log_k 3.745
+        delta_h 0 kcal
 H+ + Isovalerate- = IsovalerateH
-        log_k   4.781
-        delta_h 0       kcal
+        log_k 4.781
+        delta_h 0 kcal
 H+ + Isobutyrate- = IsobutyrateH
-        log_k   4.849
-        delta_h 0       kcal
+        log_k 4.849
+        delta_h 0 kcal
 H+ + Valerate- = ValerateH
-        log_k   4.843
-        delta_h 0       kcal
+        log_k 4.843
+        delta_h 0 kcal
 Cd+2 + Edta-4 = CdEdta-2
-        log_k   16.275
-        delta_h 0       kcal
+        log_k 16.275
+        delta_h 0 kcal
 Cd+2 + Nta-3 = CdNta-
-        log_k   9.4
-        delta_h 0       kcal
-Cd+2 + 2Nta-3 = CdNta2-4
-        log_k   14.3
-        delta_h 0       kcal
+        log_k 9.4
+        delta_h 0 kcal
+Cd+2 + 2 Nta-3 = CdNta2-4
+        log_k 14.3
+        delta_h 0 kcal
 Mg+2 + Ethylenediamine = MgEthylenediamine+2
-        log_k   0.37
-        delta_h 0       kcal
+        log_k 0.37
+        delta_h 0 kcal
 Ca+2 + Ethylenediamine = CaEthylenediamine+2
-        log_k   0.1
-        delta_h 0       kcal
+        log_k 0.1
+        delta_h 0 kcal
 Mg+2 + Citrate-3 = MgCitrate-
-        log_k   3.37
-        delta_h 0       kcal
+        log_k 3.37
+        delta_h 0 kcal
 Mg+2 + Citrate-3 + H+ = MgCitrateH
-        log_k   8.17
-        delta_h 0       kcal
-Mg+2 + Citrate-3 + 2H+ = MgCitrateH2+
-        log_k   11.59
-        delta_h 0       kcal
+        log_k 8.17
+        delta_h 0 kcal
+Mg+2 + Citrate-3 + 2 H+ = MgCitrateH2+
+        log_k 11.59
+        delta_h 0 kcal
 Na+ + Acetate- = NaAcetate
-        log_k   -0.18
-        delta_h 0       kcal
+        log_k -0.18
+        delta_h 0 kcal
 Na+ + Phthalate-2 = NaPhthalate-
-        log_k   0.7
-        delta_h 0       kcal
+        log_k 0.7
+        delta_h 0 kcal
 Mg+2 + Acetate- = MgAcetate+
-        log_k   1.27
-        delta_h 0       kcal
+        log_k 1.27
+        delta_h 0 kcal
 Mg+2 + Propanoate- = MgPropanoate+
-        log_k   0.54
-        delta_h 0       kcal
+        log_k 0.54
+        delta_h 0 kcal
 Mg+2 + Butanoate- = MgButanoate+
-        log_k   0.53
-        delta_h 0       kcal
+        log_k 0.53
+        delta_h 0 kcal
 Ca+2 + Acetate- = CaAcetate+
-        log_k   1.18
-        delta_h 0       kcal
+        log_k 1.18
+        delta_h 0 kcal
 Ca+2 + Isophthalate-2 = CaIsophthalate
-        log_k   2
-        delta_h 0       kcal
+        log_k 2
+        delta_h 0 kcal
 Ca+2 + Propanoate- = CaPropanoate+
-        log_k   0.5
-        delta_h 0       kcal
+        log_k 0.5
+        delta_h 0 kcal
 Ca+2 + Butanoate- = CaButanoate+
-        log_k   0.51
-        delta_h 0       kcal
+        log_k 0.51
+        delta_h 0 kcal
 Ca+2 + Phthalate-2 = CaPhthalate
-        log_k   2.42
-        delta_h 0       kcal
+        log_k 2.42
+        delta_h 0 kcal
 Mn+2 + Acetate- = MnAcetate+
-        log_k   1.4
-        delta_h 0       kcal
+        log_k 1.4
+        delta_h 0 kcal
 Fe+2 + Acetate- = FeAcetate+
-        log_k   1.4
-        delta_h 0       kcal
-Hg(OH)2 + Acetate- + 2H+ = HgAcetate+ + 2H2O
-        log_k   9.417
-        delta_h 0       kcal
-Hg(OH)2 + 2Acetate- + 2H+ = HgAcetate2 + 2H2O
-        log_k   13.11
-        delta_h 0       kcal
-Hg(OH)2 + 3Acetate- + 2H+ = HgAcetate3- + 2H2O
-        log_k   19.38
-        delta_h 0       kcal
-Hg(OH)2 + 4Acetate- + 2H+ = HgAcetate4-2 + 2H2O
-        log_k   23.16
-        delta_h 0       kcal
+        log_k 1.4
+        delta_h 0 kcal
+Hg(OH)2 + Acetate- + 2 H+ = HgAcetate+ + 2 H2O
+        log_k 9.417
+        delta_h 0 kcal
+Hg(OH)2 + 2 Acetate- + 2 H+ = HgAcetate2 + 2 H2O
+        log_k 13.11
+        delta_h 0 kcal
+Hg(OH)2 + 3 Acetate- + 2 H+ = HgAcetate3- + 2 H2O
+        log_k 19.38
+        delta_h 0 kcal
+Hg(OH)2 + 4 Acetate- + 2 H+ = HgAcetate4-2 + 2 H2O
+        log_k 23.16
+        delta_h 0 kcal
 Fe+3 + Acetate- = FeAcetate+2
-        log_k   3.21
-        delta_h 0       kcal
-Fe+3 + 2Acetate- = FeAcetate2+
-        log_k   6.5
-        delta_h 0       kcal
-Fe+3 + 3Acetate- = FeAcetate3
-        log_k   8.3
-        delta_h 0       kcal
+        log_k 3.21
+        delta_h 0 kcal
+Fe+3 + 2 Acetate- = FeAcetate2+
+        log_k 6.5
+        delta_h 0 kcal
+Fe+3 + 3 Acetate- = FeAcetate3
+        log_k 8.3
+        delta_h 0 kcal
 Ca+2 + Edta-4 = CaEdta-2
-        log_k   12.4
-        delta_h 0       kcal
+        log_k 12.4
+        delta_h 0 kcal
 Ca+2 + Edta-4 + H+ = CaHEdta-
-        log_k   16
-        delta_h 0       kcal
+        log_k 16
+        delta_h 0 kcal
 Mg+2 + Edta-4 = MgEdta-2
-        log_k   10.6
-        delta_h 0       kcal
+        log_k 10.6
+        delta_h 0 kcal
 Mg+2 + Edta-4 + H+ = MgHEdta-
-        log_k   15.1
-        delta_h 0       kcal
+        log_k 15.1
+        delta_h 0 kcal
 Fe+3 + Edta-4 = FeEdta-
-        log_k   27.7
-        delta_h 0       kcal
+        log_k 27.7
+        delta_h 0 kcal
 Fe+2 + Edta-4 = FeEdta-2
-        log_k   16.1
-        delta_h 0       kcal
+        log_k 16.1
+        delta_h 0 kcal
 Fe+3 + Edta-4 + H+ = FeHEdta
-        log_k   29.2
-        delta_h 0       kcal
+        log_k 29.2
+        delta_h 0 kcal
 Fe+2 + Edta-4 + H+ = FeHEdta-
-        log_k   19.3
-        delta_h 0       kcal
+        log_k 19.3
+        delta_h 0 kcal
 Fe+3 + Edta-4 + H2O = FeOHEdta-2 + H+
-        log_k   19.8
-        delta_h 0       kcal
-Fe+3 + Edta-4 + 2H2O = Fe(OH)2Edta-3 + 2H+
-        log_k   9.7
-        delta_h 0       kcal
+        log_k 19.8
+        delta_h 0 kcal
+Fe+3 + Edta-4 + 2 H2O = Fe(OH)2Edta-3 + 2 H+
+        log_k 9.7
+        delta_h 0 kcal
 Fe+2 + Edta-4 + H2O = FeOHEdta-3 + H+
-        log_k   6.4
-        delta_h 0       kcal
-Fe+2 + Edta-4 + 2H2O = Fe(OH)2Edta-4 + 2H+
-        log_k   -4.3
-        delta_h 0       kcal
+        log_k 6.4
+        delta_h 0 kcal
+Fe+2 + Edta-4 + 2 H2O = Fe(OH)2Edta-4 + 2 H+
+        log_k -4.3
+        delta_h 0 kcal
 Al+3 + Edta-4 = AlEdta-
-        log_k   18.9
-        delta_h 0       kcal
+        log_k 18.9
+        delta_h 0 kcal
 Al+3 + Edta-4 + H+ = AlHEdta
-        log_k   21.6
-        delta_h 0       kcal
+        log_k 21.6
+        delta_h 0 kcal
 K+ + Edta-4 = KEdta-3
-        log_k   1.7
-        delta_h 0       kcal
+        log_k 1.7
+        delta_h 0 kcal
 Na+ + Edta-4 = NaEdta-3
-        log_k   2.5
-        delta_h 0       kcal
+        log_k 2.5
+        delta_h 0 kcal
 PHASES
 Uraninite
-        UO2 + 4H+ = U+4 + 2H2O
-        log_k   -4.7
-        delta_h -18.63  kcal
+        UO2 + 4 H+ = U+4 + 2 H2O
+        log_k -4.7
+        delta_h -18.63 kcal
 UO2(am)
-        UO2 + 4H+ = U+4 + 2H2O
-        log_k   0.934
-        delta_h -26.23  kcal
+        UO2 + 4 H+ = U+4 + 2 H2O
+        log_k 0.934
+        delta_h -26.23 kcal
 U4O9(C)
-        U4O9 + 18H+ + 2e- = 4U+4 + 9H2O
-        log_k   -3.384
-        delta_h -101.235        kcal
+        U4O9 + 18 H+ + 2 e- = 4 U+4 + 9 H2O
+        log_k -3.384
+        delta_h -101.235 kcal
 U3O8(C)
-        U3O8 + 16H+ + 4e- = 3U+4 + 8H2O
-        log_k   21.107
+        U3O8 + 16 H+ + 4 e- = 3 U+4 + 8 H2O
+        log_k 21.107
         delta_h -116.02 kcal
 USiO4(C)
-        USiO4 + 4H+ = U+4 + H4SiO4
-        log_k   -7.62
+        USiO4 + 4 H+ = U+4 + H4SiO4
+        log_k -7.62
         delta_h -14.548 kcal
 UF4(C)
-        UF4 = U+4 + 4F-
-        log_k   -18.606
-        delta_h -18.9   kcal
+        UF4 = U+4 + 4 F-
+        log_k -18.606
+        delta_h -18.9 kcal
 UF4:2.5H2O
-        UF4:2.5H2O = U+4 + 4F- + 2.5H2O
-        log_k   -27.57
-        delta_h -0.588  kcal
+        UF4:2.5H2O = U+4 + 4 F- + 2.5 H2O
+        log_k -27.57
+        delta_h -0.588 kcal
 U(HPO4)2
 # Minteq equation:
 #       U(HPO4)2 = U+4 + 2PO4-3 + 2H+ + 4H2O
-        U(HPO4)2 = U+4 + 2PO4-3 + 2H+ 
-        log_k   -51.584
-        delta_h 3.84    kcal
+        U(HPO4)2 = U+4 + 2 PO4-3 + 2 H+
+        log_k -51.584
+        delta_h 3.84 kcal
 Ningyoite
-        CaU(PO4)2:2H2O = U+4 + Ca+2 + 2PO4-3 + 2H2O
-        log_k   -53.906
-        delta_h -2.27   kcal
+        CaU(PO4)2:2H2O = U+4 + Ca+2 + 2 PO4-3 + 2 H2O
+        log_k -53.906
+        delta_h -2.27 kcal
 UO3(C)
-        UO3 + 2H+ = UO2+2 + H2O
-        log_k   7.719
+        UO3 + 2 H+ = UO2+2 + H2O
+        log_k 7.719
         delta_h -19.315 kcal
 Gummite
-        UO3 + 2H+ = UO2+2 + H2O
-        log_k   10.403
+        UO3 + 2 H+ = UO2+2 + H2O
+        log_k 10.403
         delta_h -23.015 kcal
 B_UO2(OH)2
-        UO2(OH)2 + 2H+ = UO2+2 + 2H2O
-        log_k   5.544
-        delta_h -13.73  kcal
+        UO2(OH)2 + 2 H+ = UO2+2 + 2 H2O
+        log_k 5.544
+        delta_h -13.73 kcal
 Schoepite
-        UO2(OH)2:H2O + 2H+ = UO2+2 + 3H2O
-        log_k   5.404
+        UO2(OH)2:H2O + 2 H+ = UO2+2 + 3 H2O
+        log_k 5.404
         delta_h -12.045 kcal
 Rutherfordine
         UO2CO3 = UO2+2 + CO3-2
-        log_k   -14.439
-        delta_h -1.44   kcal
-        -analytical 4.54      -0.03318    -2716.0
+        log_k -14.439
+        delta_h -1.44 kcal
+        -analytical 4.54 -0.03318 -2716
 (UO2)3(PO4)2
-        (UO2)3(PO4)2 = 3UO2+2 + 2PO4-3
-        log_k   -49.037
-        delta_h 94.9    kcal
+        (UO2)3(PO4)2 = 3 UO2+2 + 2 PO4-3
+        log_k -49.037
+        delta_h 94.9 kcal
 H-Autunite
-        H2(UO2)2(PO4)2 = 2H+ + 2UO2+2 + 2PO4-3
-        log_k   -47.931
-        delta_h -3.6    kcal
+        H2(UO2)2(PO4)2 = 2 H+ + 2 UO2+2 + 2 PO4-3
+        log_k -47.931
+        delta_h -3.6 kcal
 Na-Autunite
-        Na2(UO2)2(PO4)2 = 2Na+ + 2UO2+2 + 2PO4-3
-        log_k   -47.409
-        delta_h -0.46   kcal
+        Na2(UO2)2(PO4)2 = 2 Na+ + 2 UO2+2 + 2 PO4-3
+        log_k -47.409
+        delta_h -0.46 kcal
 K-Autunite
-        K2(UO2)2(PO4)2 = 2K+ + 2UO2+2 + 2PO4-3
-        log_k   -48.244
-        delta_h 5.86    kcal
+        K2(UO2)2(PO4)2 = 2 K+ + 2 UO2+2 + 2 PO4-3
+        log_k -48.244
+        delta_h 5.86 kcal
 Uramphite
-        (NH4)2(UO2)2(PO4)2 = 2UO2+2 + 2NH4+ + 2PO4-3
-        log_k   -51.749
-        delta_h 9.7     kcal
+        (NH4)2(UO2)2(PO4)2 = 2 UO2+2 + 2 NH4+ + 2 PO4-3
+        log_k -51.749
+        delta_h 9.7 kcal
 Saleeite
-        Mg(UO2)2(PO4)2 = 2UO2+2 + Mg+2 + 2PO4-3
-        log_k   -43.646
-        delta_h -20.18  kcal
+        Mg(UO2)2(PO4)2 = 2 UO2+2 + Mg+2 + 2 PO4-3
+        log_k -43.646
+        delta_h -20.18 kcal
 Autunite
-        Ca(UO2)2(PO4)2 = 2UO2+2 + Ca+2 + 2PO4-3
-        log_k   -43.927
-        delta_h -14.34  kcal
+        Ca(UO2)2(PO4)2 = 2 UO2+2 + Ca+2 + 2 PO4-3
+        log_k -43.927
+        delta_h -14.34 kcal
 Sr-Autunite
-        Sr(UO2)2(PO4)2 = 2UO2+2 + Sr+2 + 2PO4-3
-        log_k   -44.457
-        delta_h -13.05  kcal
+        Sr(UO2)2(PO4)2 = 2 UO2+2 + Sr+2 + 2 PO4-3
+        log_k -44.457
+        delta_h -13.05 kcal
 Uranocircite
-        Ba(UO2)2(PO4)2 = 2UO2+2 + Ba+2 + 2PO4-3
-        log_k   -44.631
-        delta_h -10.1   kcal
+        Ba(UO2)2(PO4)2 = 2 UO2+2 + Ba+2 + 2 PO4-3
+        log_k -44.631
+        delta_h -10.1 kcal
 Bassetite
-        Fe(UO2)2(PO4)2 = 2UO2+2 + Fe+2 + 2PO4-3
-        log_k   -44.485
-        delta_h -19.9   kcal
+        Fe(UO2)2(PO4)2 = 2 UO2+2 + Fe+2 + 2 PO4-3
+        log_k -44.485
+        delta_h -19.9 kcal
 Torbernite
-        Cu(UO2)2(PO4)2 = 2UO2+2 + Cu+2 + 2PO4-3
-        log_k   -45.279
-        delta_h -15.9   kcal
+        Cu(UO2)2(PO4)2 = 2 UO2+2 + Cu+2 + 2 PO4-3
+        log_k -45.279
+        delta_h -15.9 kcal
 Przhevalskite
-        Pb(UO2)2(PO4)2 = 2UO2+2 + Pb+2 + 2PO4-3
-        log_k   -44.365
-        delta_h -11     kcal
+        Pb(UO2)2(PO4)2 = 2 UO2+2 + Pb+2 + 2 PO4-3
+        log_k -44.365
+        delta_h -11 kcal
 Uranophane
-        Ca(UO2)2(SiO3OH)2 + 6H+ = 2UO2+2 + Ca+2 + 2H4SiO4
-        log_k   17.49
-        delta_h -0      kcal
+        Ca(UO2)2(SiO3OH)2 + 6 H+ = 2 UO2+2 + Ca+2 + 2 H4SiO4
+        log_k 17.49
+        delta_h -0 kcal
 UO2(NO3)2
-        UO2(NO3)2 = UO2+2 + 2NO3-
-        log_k   12.369
-        delta_h -20.14  kcal
+        UO2(NO3)2 = UO2+2 + 2 NO3-
+        log_k 12.369
+        delta_h -20.14 kcal
 UO2(NO3)2:2H2O
-        UO2(NO3)2:2H2O = UO2+2 + 2NO3- + 2H2O
-        log_k   4.851
-        delta_h -6.06   kcal
+        UO2(NO3)2:2H2O = UO2+2 + 2 NO3- + 2 H2O
+        log_k 4.851
+        delta_h -6.06 kcal
 UO2(NO3)2:3H2O
-        UO2(NO3)2:3H2O = UO2+2 + 2NO3- + 3H2O
-        log_k   3.642
-        delta_h -2.405  kcal
+        UO2(NO3)2:3H2O = UO2+2 + 2 NO3- + 3 H2O
+        log_k 3.642
+        delta_h -2.405 kcal
 UO2(NO3)2:6H2O
-        UO2(NO3)2:6H2O = UO2+2 + 2NO3- + 6H2O
-        log_k   2.3
-        delta_h 4.77    kcal
+        UO2(NO3)2:6H2O = UO2+2 + 2 NO3- + 6 H2O
+        log_k 2.3
+        delta_h 4.77 kcal
 Al(OH)3(a)
-        Al(OH)3 + 3H+ = Al+3 + 3H2O
-        log_k   10.38
+        Al(OH)3 + 3 H+ = Al+3 + 3 H2O
+        log_k 10.38
         delta_h -27.045 kcal
 AlOHSO4
         AlOHSO4 + H+ = Al+3 + SO4-2 + H2O
-        log_k   -3.23
-        delta_h -0      kcal
+        log_k -3.23
+        delta_h -0 kcal
 Al4(OH)10SO4
-        Al4(OH)10SO4 + 10H+ = 4Al+3 + SO4-2 + 10H2O
-        log_k   22.7
-        delta_h -0      kcal
+        Al4(OH)10SO4 + 10 H+ = 4 Al+3 + SO4-2 + 10 H2O
+        log_k 22.7
+        delta_h -0 kcal
 AlumK
-        KAl(SO4)2:12H2O = K+ + Al+3 + 2SO4-2 + 12H2O
-        log_k   -5.17
-        delta_h 7.22    kcal
+        KAl(SO4)2:12H2O = K+ + Al+3 + 2 SO4-2 + 12 H2O
+        log_k -5.17
+        delta_h 7.22 kcal
 Alunite
-        KAl3(SO4)2(OH)6 + 6H+ = K+ + 3Al+3 + 2SO4-2 + 6H2O
-        log_k   -1.346
-        delta_h 3.918   kcal
+        KAl3(SO4)2(OH)6 + 6 H+ = K+ + 3 Al+3 + 2 SO4-2 + 6 H2O
+        log_k -1.346
+        delta_h 3.918 kcal
 Anhydrite
         CaSO4 = Ca+2 + SO4-2
-        log_k   -4.637
-        delta_h -3.769  kcal
+        log_k -4.637
+        delta_h -3.769 kcal
 Aragonite
         CaCO3 = Ca+2 + CO3-2
-        log_k   -8.36
-        delta_h -2.615  kcal
-# Minteq a_e has more constants than phreeqc, can not use     
+        log_k -8.36
+        delta_h -2.615 kcal
+# Minteq a_e has more constants than phreeqc, can not use
 #       -analytical_expression 10.21      -0.0217    0.0        0.0        5.170E-005
 # This a_e is from wateq4f
-        -analytical     -171.9773       -0.077993       2903.293        71.595  0.0
+        -analytical -171.9773 -0.077993 2903.293 71.595 0
 Artinite
-        MgCO3:Mg(OH)2:3H2O + 2H+ = 2Mg+2 + CO3-2 + 5H2O
-        log_k   9.6
+        MgCO3:Mg(OH)2:3H2O + 2 H+ = 2 Mg+2 + CO3-2 + 5 H2O
+        log_k 9.6
         delta_h -28.742 kcal
 BaF2
-        BaF2 = Ba+2 + 2F-
-        log_k   -5.76
-        delta_h 1       kcal
+        BaF2 = Ba+2 + 2 F-
+        log_k -5.76
+        delta_h 1 kcal
 Barite
         BaSO4 = Ba+2 + SO4-2
-        log_k   -9.976
-        delta_h 6.28    kcal
+        log_k -9.976
+        delta_h 6.28 kcal
 Boehmite
-        AlOOH + 3H+ = Al+3 + 2H2O
-        log_k   8.578
-        delta_h -28.13  kcal
+        AlOOH + 3 H+ = Al+3 + 2 H2O
+        log_k 8.578
+        delta_h -28.13 kcal
 Brucite
-        Mg(OH)2 + 2H+ = Mg+2 + 2H2O
-        log_k   16.792
-        delta_h -25.84  kcal
+        Mg(OH)2 + 2 H+ = Mg+2 + 2 H2O
+        log_k 16.792
+        delta_h -25.84 kcal
 Calcite
         CaCO3 = Ca+2 + CO3-2
-        log_k   -8.475
-        delta_h -2.585  kcal
-        -analytical_expression 13.543    -0.0401     -3000.0    
+        log_k -8.475
+        delta_h -2.585 kcal
+        -analytical_expression 13.543 -0.0401 -3000
 Celestite
         SrSO4 = Sr+2 + SO4-2
-        log_k   -6.465
-        delta_h -0.47   kcal
+        log_k -6.465
+        delta_h -0.47 kcal
 Chalcedony
-        SiO2 + 2H2O = H4SiO4
-        log_k   -3.523
-        delta_h 4.615   kcal
+        SiO2 + 2 H2O = H4SiO4
+        log_k -3.523
+        delta_h 4.615 kcal
 Chrysotile
-        Mg3Si2O5(OH)4 + 6H+ = 3Mg+2 + 2H4SiO4 + H2O
-        log_k   32.188
+        Mg3Si2O5(OH)4 + 6 H+ = 3 Mg+2 + 2 H4SiO4 + H2O
+        log_k 32.188
         delta_h -52.485 kcal
 Clinoenstatite
-        MgSiO3 + H2O + 2H+ = Mg+2 + H4SiO4
-        log_k   11.338
+        MgSiO3 + H2O + 2 H+ = Mg+2 + H4SiO4
+        log_k 11.338
         delta_h -20.015 kcal
 Cristobalite
-        SiO2 + 2H2O = H4SiO4
-        log_k   -3.587
-        delta_h 5.5     kcal
+        SiO2 + 2 H2O = H4SiO4
+        log_k -3.587
+        delta_h 5.5 kcal
 Diaspore
-        AlOOH + 3H+ = Al+3 + 2H2O
-        log_k   6.873
-        delta_h -24.63  kcal
+        AlOOH + 3 H+ = Al+3 + 2 H2O
+        log_k 6.873
+        delta_h -24.63 kcal
 Diopside
-        CaMgSi2O6 + 2H2O + 4H+ = Ca+2 + Mg+2 + 2H4SiO4
-        log_k   19.886
-        delta_h -32.28  kcal
+        CaMgSi2O6 + 2 H2O + 4 H+ = Ca+2 + Mg+2 + 2 H4SiO4
+        log_k 19.886
+        delta_h -32.28 kcal
 Dolomite
-        CaMg(CO3)2 = Ca+2 + Mg+2 + 2CO3-2
-        log_k   -17
-        delta_h -8.29   kcal
+        CaMg(CO3)2 = Ca+2 + Mg+2 + 2 CO3-2
+        log_k -17
+        delta_h -8.29 kcal
 Epsomite
-        MgSO4:7H2O = Mg+2 + SO4-2 + 7H2O
-        log_k   -2.14
-        delta_h 2.82    kcal
+        MgSO4:7H2O = Mg+2 + SO4-2 + 7 H2O
+        log_k -2.14
+        delta_h 2.82 kcal
 Sepiolite(c)
-        Mg2Si3O7.5OH:3H2O + 0.5H2O + 4H+ = 2Mg+2 + 3H4SiO4
-        log_k   15.913
+        Mg2Si3O7.5OH:3H2O + 0.5 H2O + 4 H+ = 2 Mg+2 + 3 H4SiO4
+        log_k 15.913
         delta_h -27.268 kcal
 Ferrihydrite
-        Fe(OH)3 + 3H+ = Fe+3 + 3H2O
-        log_k   4.891
-        delta_h -0      kcal
+        Fe(OH)3 + 3 H+ = Fe+3 + 3 H2O
+        log_k 4.891
+        delta_h -0 kcal
 Fe3(OH)8
-        Fe3(OH)8 + 8H+ = 2Fe+3 + Fe+2 + 8H2O
-        log_k   20.222
-        delta_h -0      kcal
+        Fe3(OH)8 + 8 H+ = 2 Fe+3 + Fe+2 + 8 H2O
+        log_k 20.222
+        delta_h -0 kcal
 Fe(OH)2.7Cl0.3
-        Fe(OH)2.7Cl0.3 + 2.7H+ = Fe+3 + 2.7H2O + 0.3Cl-
-        log_k   -3.04
-        delta_h -0      kcal
+        Fe(OH)2.7Cl0.3 + 2.7 H+ = Fe+3 + 2.7 H2O + 0.3 Cl-
+        log_k -3.04
+        delta_h -0 kcal
 FeS(ppt)
         FeS + H+ = Fe+2 + HS-
-        log_k   -3.915
-        delta_h -0      kcal
+        log_k -3.915
+        delta_h -0 kcal
 Fe2(SO4)3
-        Fe2(SO4)3 = 2Fe+3 + 3SO4-2
-        log_k   3.58
-        delta_h -59.12  kcal
+        Fe2(SO4)3 = 2 Fe+3 + 3 SO4-2
+        log_k 3.58
+        delta_h -59.12 kcal
 Hydroxyapatite
-        Ca5(PO4)3OH + H+ = 5Ca+2 + 3PO4-3 + H2O
-        log_k   -44.199
-        delta_h -0      kcal
+        Ca5(PO4)3OH + H+ = 5 Ca+2 + 3 PO4-3 + H2O
+        log_k -44.199
+        delta_h -0 kcal
 FCO3Apatite
 #       FCO3APATITE = 9.496Ca+2 + 0.36Na+ + 0.144Mg+2 + 4.8PO4-3 + 1.2CO3-2 + 2.48F-
-        Ca9.316Na0.36Mg0.144(PO4)4.8(CO3)1.2F2.48 = 9.316Ca+2 + 0.36Na+ + 0.144Mg+2 + 4.8PO4-3 + 1.2CO3-2 + 2.48F-
-        log_k   -114.4
-        delta_h 39.39   kcal
+        Ca9.316Na0.36Mg0.144(PO4)4.8(CO3)1.2F2.48 = 9.316 Ca+2 + 0.36 Na+ + 0.144 Mg+2 + 4.8 PO4-3 + 1.2 CO3-2 + 2.48 F-
+        log_k -114.4
+        delta_h 39.39 kcal
 Fluorite
-        CaF2 = Ca+2 + 2F-
-        log_k   -10.96
-        delta_h 4.71    kcal
-# Minteq a_e has more constants than phreeqc, can not use     
+        CaF2 = Ca+2 + 2 F-
+        log_k -10.96
+        delta_h 4.71 kcal
+# Minteq a_e has more constants than phreeqc, can not use
 #       -analytical_expression -109.25    -0.0024    3120.98    37.624     4.900E-007 2088.47    298.4
 # This a_e is from wateq4f
-        -analytical     66.348  0.0     -4298.2         -25.271         0.0
+        -analytical 66.348 0 -4298.2 -25.271 0
 
 Forsterite
-        Mg2SiO4 + 4H+ = 2Mg+2 + H4SiO4
-        log_k   28.298
-        delta_h -48.51  kcal
+        Mg2SiO4 + 4 H+ = 2 Mg+2 + H4SiO4
+        log_k 28.298
+        delta_h -48.51 kcal
 Gibbsite(C)
-        Al(OH)3 + 3H+ = Al+3 + 3H2O
-        log_k   8.77
-        delta_h -22.8   kcal
+        Al(OH)3 + 3 H+ = Al+3 + 3 H2O
+        log_k 8.77
+        delta_h -22.8 kcal
 Al2O3
-        Al2O3 + 6H+ = 2Al+3 + 3H2O
-        log_k   22.98
-        delta_h -0      kcal
+        Al2O3 + 6 H+ = 2 Al+3 + 3 H2O
+        log_k 22.98
+        delta_h -0 kcal
 Goethite
-        FeOOH + 3H+ = Fe+3 + 2H2O
-        log_k   0.5
-        delta_h -14.48  kcal
+        FeOOH + 3 H+ = Fe+3 + 2 H2O
+        log_k 0.5
+        delta_h -14.48 kcal
 Greenalite
-        Fe3Si2O5(OH)4 + 6H+ = 3Fe+2 + 2H4SiO4 + H2O
-        log_k   20.81
-        delta_h -0      kcal
+        Fe3Si2O5(OH)4 + 6 H+ = 3 Fe+2 + 2 H4SiO4 + H2O
+        log_k 20.81
+        delta_h -0 kcal
 Greigite
-        Fe3S4 + 4H+ = 2Fe+3 + Fe+2 + 4HS-
-        log_k   -45.035
-        delta_h -0      kcal
+        Fe3S4 + 4 H+ = 2 Fe+3 + Fe+2 + 4 HS-
+        log_k -45.035
+        delta_h -0 kcal
 Gypsum
-        CaSO4:2H2O = Ca+2 + SO4-2 + 2H2O
+        CaSO4:2H2O = Ca+2 + SO4-2 + 2 H2O
 #	 	 	   # Log K gives too small a solubility < 10 mmol/L
 #			   # D. Parkhurst 7/13/09, Replacing log K with minteq version 4 log K
-#        log_k   -4.848    
+#        log_k   -4.848
 #        delta_h 0.261   kcal
-	log_k	-4.61
-	delta_h	1	kJ
+	log_k -4.61
+	delta_h 1 kJ
 
 Halite
         NaCl = Na+ + Cl-
-        log_k   1.582
-        delta_h 0.918   kcal
+        log_k 1.582
+        delta_h 0.918 kcal
 Hematite
-        Fe2O3 + 6H+ = 2Fe+3 + 3H2O
-        log_k   -4.008
+        Fe2O3 + 6 H+ = 2 Fe+3 + 3 H2O
+        log_k -4.008
         delta_h -30.845 kcal
 Huntite
-        CaMg3(CO3)4 = 3Mg+2 + Ca+2 + 4CO3-2
-        log_k   -29.968
-        delta_h -25.76  kcal
+        CaMg3(CO3)4 = 3 Mg+2 + Ca+2 + 4 CO3-2
+        log_k -29.968
+        delta_h -25.76 kcal
 Hydromagnesite
-        Mg5(CO3)4(OH)2:4H2O + 2H+ = 5Mg+2 + 4CO3-2 + 6H2O
-        log_k   -8.766
-        delta_h -52.21  kcal
+        Mg5(CO3)4(OH)2:4H2O + 2 H+ = 5 Mg+2 + 4 CO3-2 + 6 H2O
+        log_k -8.766
+        delta_h -52.21 kcal
 Jarosite-Na
-        NaFe3(SO4)2(OH)6 + 6H+ = Na+ + 3Fe+3 + 2SO4-2 + 6H2O
-        log_k   -11.2
-        delta_h -36.18  kcal
+        NaFe3(SO4)2(OH)6 + 6 H+ = Na+ + 3 Fe+3 + 2 SO4-2 + 6 H2O
+        log_k -11.2
+        delta_h -36.18 kcal
 Jarosite-K
-        KFe3(SO4)2(OH)6 + 6H+ = K+ + 3Fe+3 + 2SO4-2 + 6H2O
-        log_k   -14.8
-        delta_h -31.28  kcal
+        KFe3(SO4)2(OH)6 + 6 H+ = K+ + 3 Fe+3 + 2 SO4-2 + 6 H2O
+        log_k -14.8
+        delta_h -31.28 kcal
 Jarosite-H
-        (H3O)Fe3(SO4)2(OH)6 + 5H+ = 3Fe+3 + 2SO4-2 + 7H2O
-        log_k   -12.1
-        delta_h -55.15  kcal
+        (H3O)Fe3(SO4)2(OH)6 + 5 H+ = 3 Fe+3 + 2 SO4-2 + 7 H2O
+        log_k -12.1
+        delta_h -55.15 kcal
 Mackinawite
         FeS + H+ = Fe+2 + HS-
-        log_k   -4.648
-        delta_h -0      kcal
+        log_k -4.648
+        delta_h -0 kcal
 Magadiite
-        NaSi7O13(OH)3:3H2O + H+ + 9H2O = Na+ + 7H4SiO4
-        log_k   -14.3
-        delta_h -0      kcal
+        NaSi7O13(OH)3:3H2O + H+ + 9 H2O = Na+ + 7 H4SiO4
+        log_k -14.3
+        delta_h -0 kcal
 Maghemite
-        Fe2O3 + 6H+ = 2Fe+3 + 3H2O
-        log_k   6.386
-        delta_h -0      kcal
+        Fe2O3 + 6 H+ = 2 Fe+3 + 3 H2O
+        log_k 6.386
+        delta_h -0 kcal
 Magnesite
         MgCO3 = Mg+2 + CO3-2
-        log_k   -8.029
-        delta_h -6.169  kcal
+        log_k -8.029
+        delta_h -6.169 kcal
 Magnetite
-        Fe3O4 + 8H+ = 2Fe+3 + Fe+2 + 4H2O
-        log_k   3.737
-        delta_h -50.46  kcal
+        Fe3O4 + 8 H+ = 2 Fe+3 + Fe+2 + 4 H2O
+        log_k 3.737
+        delta_h -50.46 kcal
 Melanterite
-        FeSO4:7H2O = Fe+2 + SO4-2 + 7H2O
-        log_k   -2.47
-        delta_h 2.86    kcal
+        FeSO4:7H2O = Fe+2 + SO4-2 + 7 H2O
+        log_k -2.47
+        delta_h 2.86 kcal
 Mirabilite
-        Na2SO4:10H2O = 2Na+ + SO4-2 + 10H2O
-        log_k   -1.114
-        delta_h 18.987  kcal
+        Na2SO4:10H2O = 2 Na+ + SO4-2 + 10 H2O
+        log_k -1.114
+        delta_h 18.987 kcal
 Natron
-        Na2CO3:10H2O = 2Na+ + CO3-2 + 10H2O
-        log_k   -1.311
-        delta_h 15.745  kcal
+        Na2CO3:10H2O = 2 Na+ + CO3-2 + 10 H2O
+        log_k -1.311
+        delta_h 15.745 kcal
 Nesquehonite
-        MgCO3:3H2O = Mg+2 + CO3-2 + 3H2O
-        log_k   -5.621
-        delta_h -5.789  kcal
+        MgCO3:3H2O = Mg+2 + CO3-2 + 3 H2O
+        log_k -5.621
+        delta_h -5.789 kcal
 Phlogopite
-        KMg3AlSi3O10(OH)2 + 10H+ = K+ + 3Mg+2 + Al+3 + 3H4SiO4
-        log_k   66.3
-        delta_h -86.36  kcal
+        KMg3AlSi3O10(OH)2 + 10 H+ = K+ + 3 Mg+2 + Al+3 + 3 H4SiO4
+        log_k 66.3
+        delta_h -86.36 kcal
 Pyrite
-        FeS2 + 2H+ + 2e- = Fe+2 + 2HS-
-        log_k   -18.479
-        delta_h 11.3    kcal
+        FeS2 + 2 H+ + 2 e- = Fe+2 + 2 HS-
+        log_k -18.479
+        delta_h 11.3 kcal
 Quartz
-        SiO2 + 2H2O = H4SiO4
-        log_k   -4.006
-        delta_h 6.22    kcal
+        SiO2 + 2 H2O = H4SiO4
+        log_k -4.006
+        delta_h 6.22 kcal
 Sepiolite(a)
-        Mg2Si3O7.5OH:3H2O + 0.5H2O + 4H+ = 2Mg+2 + 3H4SiO4
-        log_k   18.78
-        delta_h -0      kcal
+        Mg2Si3O7.5OH:3H2O + 0.5 H2O + 4 H+ = 2 Mg+2 + 3 H4SiO4
+        log_k 18.78
+        delta_h -0 kcal
 Siderite
         FeCO3 = Fe+2 + CO3-2
-        log_k   -10.55
-        delta_h -5.328  kcal
+        log_k -10.55
+        delta_h -5.328 kcal
 SiO2(a)
-        SiO2 + 2H2O = H4SiO4
-        log_k   -3.018
-        delta_h 4.44    kcal
+        SiO2 + 2 H2O = H4SiO4
+        log_k -3.018
+        delta_h 4.44 kcal
 SiO2(am)
-        SiO2 + 2H2O = H4SiO4
-        log_k   -2.71
-        delta_h 3.91    kcal
+        SiO2 + 2 H2O = H4SiO4
+        log_k -2.71
+        delta_h 3.91 kcal
 SrF2
-        SrF2 = Sr+2 + 2F-
-        log_k   -8.54
-        delta_h 1.25    kcal
+        SrF2 = Sr+2 + 2 F-
+        log_k -8.54
+        delta_h 1.25 kcal
 Strengite
-        FePO4:2H2O = Fe+3 + PO4-3 + 2H2O 
-        log_k   -26.4
-        delta_h -2.03   kcal
+        FePO4:2H2O = Fe+3 + PO4-3 + 2 H2O
+        log_k -26.4
+        delta_h -2.03 kcal
 
 Strontianite
         SrCO3 = Sr+2 + CO3-2
-        log_k   -9.25
-        delta_h -0.69   kcal
+        log_k -9.25
+        delta_h -0.69 kcal
 Talc
-        Mg3Si4O10(OH)2 + 4H2O + 6H+ = 3Mg+2 + 4H4SiO4
-        log_k   23.055
+        Mg3Si4O10(OH)2 + 4 H2O + 6 H+ = 3 Mg+2 + 4 H4SiO4
+        log_k 23.055
         delta_h -35.005 kcal
 Thenardite
-        Na2SO4 = 2Na+ + SO4-2
-        log_k   -0.179
-        delta_h -0.572  kcal
+        Na2SO4 = 2 Na+ + SO4-2
+        log_k -0.179
+        delta_h -0.572 kcal
 Thermonatrite
-        Na2CO3:H2O = 2Na+ + CO3-2 + H2O
-        log_k   0.125
-        delta_h -2.802  kcal
+        Na2CO3:H2O = 2 Na+ + CO3-2 + H2O
+        log_k 0.125
+        delta_h -2.802 kcal
 Tremolite
-        Ca2Mg5Si8O22(OH)2 + 8H2O + 14H+ = 2Ca+2 + 5Mg+2 + 8H4SiO4
-        log_k   56.546
+        Ca2Mg5Si8O22(OH)2 + 8 H2O + 14 H+ = 2 Ca+2 + 5 Mg+2 + 8 H4SiO4
+        log_k 56.546
         delta_h -96.615 kcal
 Vivianite
-        Fe3(PO4)2:8H2O = 3Fe+2 + 2PO4-3 + 8H2O
-        log_k   -36
-        delta_h -0      kcal
+        Fe3(PO4)2:8H2O = 3 Fe+2 + 2 PO4-3 + 8 H2O
+        log_k -36
+        delta_h -0 kcal
 Witherite
         BaCO3 = Ba+2 + CO3-2
-        log_k   -8.585
-        delta_h 0.36    kcal
+        log_k -8.585
+        delta_h 0.36 kcal
 Pyrolusite
-        MnO2 + 4H+ + e- = Mn+3 + 2H2O
-        log_k   15.861
-        delta_h -29.18  kcal
+        MnO2 + 4 H+ + e- = Mn+3 + 2 H2O
+        log_k 15.861
+        delta_h -29.18 kcal
 Birnessite
-        MnO2 + 4H+ + e- = Mn+3 + 2H2O
-        log_k   18.091
-        delta_h -0      kcal
+        MnO2 + 4 H+ + e- = Mn+3 + 2 H2O
+        log_k 18.091
+        delta_h -0 kcal
 Nsutite
-        MnO2 + 4H+ + e- = Mn+3 + 2H2O
-        log_k   17.504
-        delta_h -0      kcal
+        MnO2 + 4 H+ + e- = Mn+3 + 2 H2O
+        log_k 17.504
+        delta_h -0 kcal
 Bixbyite
-        Mn2O3 + 6H+ = 2Mn+3 + 3H2O
-        log_k   -0.611
+        Mn2O3 + 6 H+ = 2 Mn+3 + 3 H2O
+        log_k -0.611
         delta_h -15.245 kcal
 Hausmannite
-        Mn3O4 + 8H+ + 2e- = 3Mn+2 + 4H2O
-        log_k   61.54
-        delta_h -80.14  kcal
+        Mn3O4 + 8 H+ + 2 e- = 3 Mn+2 + 4 H2O
+        log_k 61.54
+        delta_h -80.14 kcal
 Pyrocroite
-        Mn(OH)2 + 2H+ = Mn+2 + 2H2O
-        log_k   15.088
-        delta_h -22.59  kcal
+        Mn(OH)2 + 2 H+ = Mn+2 + 2 H2O
+        log_k 15.088
+        delta_h -22.59 kcal
 Manganite
-        MnOOH + 3H+ = Mn+3 + 2H2O
-        log_k   -0.238
-        delta_h -0      kcal
+        MnOOH + 3 H+ = Mn+3 + 2 H2O
+        log_k -0.238
+        delta_h -0 kcal
 Rhodochrosite
         MnCO3 = Mn+2 + CO3-2
-        log_k   -10.41
-        delta_h -2.079  kcal
+        log_k -10.41
+        delta_h -2.079 kcal
 MnCl2:4H2O
-        MnCl2:4H2O = Mn+2 + 2Cl- + 4H2O
-        log_k   2.71
-        delta_h 17.38   kcal
+        MnCl2:4H2O = Mn+2 + 2 Cl- + 4 H2O
+        log_k 2.71
+        delta_h 17.38 kcal
 MnS(Green)
         MnS + H+ = Mn+2 + HS-
-        log_k   3.8
-        delta_h -5.79   kcal
+        log_k 3.8
+        delta_h -5.79 kcal
 MnSO4
         MnSO4 = Mn+2 + SO4-2
-        log_k   2.669
-        delta_h -15.48  kcal
+        log_k 2.669
+        delta_h -15.48 kcal
 Mn2(SO4)3
-        Mn2(SO4)3 = 2Mn+3 + 3SO4-2
-        log_k   -5.711
-        delta_h -39.06  kcal
+        Mn2(SO4)3 = 2 Mn+3 + 3 SO4-2
+        log_k -5.711
+        delta_h -39.06 kcal
 Mn3(PO4)2
-        Mn3(PO4)2 = 3Mn+2 + 2PO4-3
-        log_k   -23.827
-        delta_h 2.12    kcal
+        Mn3(PO4)2 = 3 Mn+2 + 2 PO4-3
+        log_k -23.827
+        delta_h 2.12 kcal
 CuMetal
         Cu = Cu+ + e-
-        log_k   -8.76
-        delta_h 17.13   kcal
+        log_k -8.76
+        delta_h 17.13 kcal
 Nantokite
         CuCl = Cu+ + Cl-
-        log_k   -6.76
-        delta_h 9.98    kcal
+        log_k -6.76
+        delta_h 9.98 kcal
 CuF
         CuF = Cu+ + F-
-        log_k   7.08
-        delta_h -12.37  kcal
+        log_k 7.08
+        delta_h -12.37 kcal
 Cuprite
-        Cu2O + 2H+ = 2Cu+ + H2O
-        log_k   -1.55
-        delta_h 6.245   kcal
+        Cu2O + 2 H+ = 2 Cu+ + H2O
+        log_k -1.55
+        delta_h 6.245 kcal
 Chalcocite
-        Cu2S + H+ = 2Cu+ + HS-
-        log_k   -34.619
-        delta_h 49.35   kcal
+        Cu2S + H+ = 2 Cu+ + HS-
+        log_k -34.619
+        delta_h 49.35 kcal
 Djurleite
-        Cu0.066Cu1.868S + H+ = 0.066Cu+2 + 1.868Cu+ + HS-
-        log_k   -33.92
-        delta_h 47.881  kcal
+        Cu0.066Cu1.868S + H+ = 0.066 Cu+2 + 1.868 Cu+ + HS-
+        log_k -33.92
+        delta_h 47.881 kcal
 Anilite
-        Cu0.25Cu1.5S + H+ = 0.25Cu+2 + 1.5Cu+ + HS-
-        log_k   -31.878
-        delta_h 43.535  kcal
+        Cu0.25Cu1.5S + H+ = 0.25 Cu+2 + 1.5 Cu+ + HS-
+        log_k -31.878
+        delta_h 43.535 kcal
 BlaubleiII
-        Cu0.6Cu0.8S + H+ = 0.6Cu+2 + 0.8Cu+ + HS-
-        log_k   -27.279
-        delta_h -0      kcal
+        Cu0.6Cu0.8S + H+ = 0.6 Cu+2 + 0.8 Cu+ + HS-
+        log_k -27.279
+        delta_h -0 kcal
 BlaubleiI
-        Cu0.9Cu0.2S + H+ = 0.9Cu+2 + 0.2Cu+ + HS-
-        log_k   -24.162
-        delta_h -0      kcal
+        Cu0.9Cu0.2S + H+ = 0.9 Cu+2 + 0.2 Cu+ + HS-
+        log_k -24.162
+        delta_h -0 kcal
 Covellite
         CuS + H+ = Cu+2 + HS-
-        log_k   -23.038
-        delta_h 24.01   kcal
+        log_k -23.038
+        delta_h 24.01 kcal
 Cu2SO4
-        Cu2SO4 = 2Cu+ + SO4-2
-        log_k   -1.95
-        delta_h -4.56   kcal
+        Cu2SO4 = 2 Cu+ + SO4-2
+        log_k -1.95
+        delta_h -4.56 kcal
 CuprousFerrite
-        CuFeO2 + 4H+ = Cu+ + Fe+3 + 2H2O
-        log_k   -8.92
-        delta_h -3.8    kcal
+        CuFeO2 + 4 H+ = Cu+ + Fe+3 + 2 H2O
+        log_k -8.92
+        delta_h -3.8 kcal
 Melanothallite
-        CuCl2 = Cu+2 + 2Cl-
-        log_k   3.73
-        delta_h -12.32  kcal
+        CuCl2 = Cu+2 + 2 Cl-
+        log_k 3.73
+        delta_h -12.32 kcal
 CuCO3
         CuCO3 = Cu+2 + CO3-2
-        log_k   -9.63
-        delta_h -0      kcal
+        log_k -9.63
+        delta_h -0 kcal
 CuF2
-        CuF2 = Cu+2 + 2F-
-        log_k   -0.62
-        delta_h -13.32  kcal
+        CuF2 = Cu+2 + 2 F-
+        log_k -0.62
+        delta_h -13.32 kcal
 CuF2:2H2O
-        CuF2:2H2O = Cu+2 + 2F- + 2H2O
-        log_k   -4.55
-        delta_h -3.65   kcal
+        CuF2:2H2O = Cu+2 + 2 F- + 2 H2O
+        log_k -4.55
+        delta_h -3.65 kcal
 Cu(OH)2
-        Cu(OH)2 + 2H+ = Cu+2 + 2H2O
-        log_k   8.64
-        delta_h -15.25  kcal
+        Cu(OH)2 + 2 H+ = Cu+2 + 2 H2O
+        log_k 8.64
+        delta_h -15.25 kcal
 Atacamite
-        Cu2(OH)3Cl + 3H+ = 2Cu+2 + 3H2O + Cl-
-        log_k   7.34
-        delta_h -18.69  kcal
+        Cu2(OH)3Cl + 3 H+ = 2 Cu+2 + 3 H2O + Cl-
+        log_k 7.34
+        delta_h -18.69 kcal
 Cu2(OH)3NO3
-        Cu2(OH)3NO3 + 3H+ = 2Cu+2 + 3H2O + NO3-
-        log_k   9.24
-        delta_h -17.35  kcal
+        Cu2(OH)3NO3 + 3 H+ = 2 Cu+2 + 3 H2O + NO3-
+        log_k 9.24
+        delta_h -17.35 kcal
 Antlerite
-        Cu3(OH)4SO4 + 4H+ = 3Cu+2 + 4H2O + SO4-2
-        log_k   8.29
-        delta_h -0      kcal
+        Cu3(OH)4SO4 + 4 H+ = 3 Cu+2 + 4 H2O + SO4-2
+        log_k 8.29
+        delta_h -0 kcal
 Brochantite
-        Cu4(OH)6SO4 + 6H+ = 4Cu+2 + 6H2O + SO4-2
-        log_k   15.34
-        delta_h -0      kcal
+        Cu4(OH)6SO4 + 6 H+ = 4 Cu+2 + 6 H2O + SO4-2
+        log_k 15.34
+        delta_h -0 kcal
 Langite
-        Cu4(OH)6SO4:H2O + 6H+ = 4Cu+2 + 7H2O + SO4-2
-        log_k   16.79
-        delta_h -39.61  kcal
+        Cu4(OH)6SO4:H2O + 6 H+ = 4 Cu+2 + 7 H2O + SO4-2
+        log_k 16.79
+        delta_h -39.61 kcal
 Tenorite
-        CuO + 2H+ = Cu+2 + H2O
-        log_k   7.62
-        delta_h -15.24  kcal
+        CuO + 2 H+ = Cu+2 + H2O
+        log_k 7.62
+        delta_h -15.24 kcal
 CuOCuSO4
-        CuO:CuSO4 + 2H+ = 2Cu+2 + H2O + SO4-2
-        log_k   11.53
+        CuO:CuSO4 + 2 H+ = 2 Cu+2 + H2O + SO4-2
+        log_k 11.53
         delta_h -35.575 kcal
 Cu3(PO4)2
-        Cu3(PO4)2 = 3Cu+2 + 2PO4-3
-        log_k   -36.85
-        delta_h -0      kcal
+        Cu3(PO4)2 = 3 Cu+2 + 2 PO4-3
+        log_k -36.85
+        delta_h -0 kcal
 Cu3(PO4)2:3H2O
-        Cu3(PO4)2:3H2O = 3Cu+2 + 2PO4-3 + 3H2O
-        log_k   -35.12
-        delta_h -0      kcal
+        Cu3(PO4)2:3H2O = 3 Cu+2 + 2 PO4-3 + 3 H2O
+        log_k -35.12
+        delta_h -0 kcal
 CuSO4
         CuSO4 = Cu+2 + SO4-2
-        log_k   3.01
-        delta_h -18.14  kcal
+        log_k 3.01
+        delta_h -18.14 kcal
 Chalcanthite
-        CuSO4:5H2O = Cu+2 + SO4-2 + 5H2O
-        log_k   -2.64
-        delta_h 1.44    kcal
+        CuSO4:5H2O = Cu+2 + SO4-2 + 5 H2O
+        log_k -2.64
+        delta_h 1.44 kcal
 Dioptase
-        CuSiO3:H2O + 2H+ = Cu+2 + H4SiO4
-        log_k   6.5
-        delta_h -8.96   kcal
+        CuSiO3:H2O + 2 H+ = Cu+2 + H4SiO4
+        log_k 6.5
+        delta_h -8.96 kcal
 CupricFerrite
-        CuFe2O4 + 8H+ = Cu+2 + 2Fe+3 + 4H2O
-        log_k   5.88
-        delta_h -38.69  kcal
+        CuFe2O4 + 8 H+ = Cu+2 + 2 Fe+3 + 4 H2O
+        log_k 5.88
+        delta_h -38.69 kcal
 Chalcopyrite
-        CuFeS2 + 2H+ = Cu+2 + Fe+2 + 2HS-
-        log_k   -35.27
-        delta_h 35.48   kcal
+        CuFeS2 + 2 H+ = Cu+2 + Fe+2 + 2 HS-
+        log_k -35.27
+        delta_h 35.48 kcal
 CuBr
         CuBr = Cu+ + Br-
-        log_k   -8.21
-        delta_h 13.08   kcal
+        log_k -8.21
+        delta_h 13.08 kcal
 CuI
         CuI = Cu+ + I-
-        log_k   -11.89
-        delta_h 20.14   kcal
+        log_k -11.89
+        delta_h 20.14 kcal
 ZnMetal
-        Zn = Zn+2 + 2e-
-        log_k   25.757
-        delta_h -36.78  kcal
+        Zn = Zn+2 + 2 e-
+        log_k 25.757
+        delta_h -36.78 kcal
 ZnCl2
-        ZnCl2 = Zn+2 + 2Cl-
-        log_k   7.03
-        delta_h -17.48  kcal
+        ZnCl2 = Zn+2 + 2 Cl-
+        log_k 7.03
+        delta_h -17.48 kcal
 Smithsonite
         ZnCO3 = Zn+2 + CO3-2
-        log_k   -10
-        delta_h -4.36   kcal
+        log_k -10
+        delta_h -4.36 kcal
 ZnCO3:H2O
         ZnCO3:H2O = Zn+2 + CO3-2 + H2O
-        log_k   -10.26
-        delta_h -0      kcal
+        log_k -10.26
+        delta_h -0 kcal
 ZnF2
-        ZnF2 = Zn+2 + 2F-
-        log_k   -1.52
-        delta_h -13.08  kcal
+        ZnF2 = Zn+2 + 2 F-
+        log_k -1.52
+        delta_h -13.08 kcal
 Zn(OH)2(A)
-        Zn(OH)2 + 2H+ = Zn+2 + 2H2O
-        log_k   12.45
-        delta_h -0      kcal
+        Zn(OH)2 + 2 H+ = Zn+2 + 2 H2O
+        log_k 12.45
+        delta_h -0 kcal
 Zn(OH)2(C)
-        Zn(OH)2 + 2H+ = Zn+2 + 2H2O
-        log_k   12.2
-        delta_h -0      kcal
+        Zn(OH)2 + 2 H+ = Zn+2 + 2 H2O
+        log_k 12.2
+        delta_h -0 kcal
 Zn(OH)2(B)
-        Zn(OH)2 + 2H+ = Zn+2 + 2H2O
-        log_k   11.75
-        delta_h -0      kcal
+        Zn(OH)2 + 2 H+ = Zn+2 + 2 H2O
+        log_k 11.75
+        delta_h -0 kcal
 Zn(OH)2(G)
-        Zn(OH)2 + 2H+ = Zn+2 + 2H2O
-        log_k   11.71
-        delta_h -0      kcal
+        Zn(OH)2 + 2 H+ = Zn+2 + 2 H2O
+        log_k 11.71
+        delta_h -0 kcal
 Zn(OH)2(E)
-        Zn(OH)2 + 2H+ = Zn+2 + 2H2O
-        log_k   11.5
-        delta_h -0      kcal
+        Zn(OH)2 + 2 H+ = Zn+2 + 2 H2O
+        log_k 11.5
+        delta_h -0 kcal
 Zn2(OH)3Cl
-        Zn2(OH)3Cl + 3H+ = 2Zn+2 + 3H2O + Cl-
-        log_k   15.2
-        delta_h -0      kcal
+        Zn2(OH)3Cl + 3 H+ = 2 Zn+2 + 3 H2O + Cl-
+        log_k 15.2
+        delta_h -0 kcal
 Zn5(OH)8Cl2
-        Zn5(OH)8Cl2 + 8H+ = 5Zn+2 + 8H2O + 2Cl-
-        log_k   38.5
-        delta_h -0      kcal
+        Zn5(OH)8Cl2 + 8 H+ = 5 Zn+2 + 8 H2O + 2 Cl-
+        log_k 38.5
+        delta_h -0 kcal
 Zn2(OH)2SO4
-        Zn2(OH)2SO4 + 2H+ = 2Zn+2 + 2H2O + SO4-2
-        log_k   7.5
-        delta_h -0      kcal
+        Zn2(OH)2SO4 + 2 H+ = 2 Zn+2 + 2 H2O + SO4-2
+        log_k 7.5
+        delta_h -0 kcal
 Zn4(OH)6SO4
-        Zn4(OH)6SO4 + 6H+ = 4Zn+2 + 6H2O + SO4-2
-        log_k   28.4
-        delta_h -0      kcal
+        Zn4(OH)6SO4 + 6 H+ = 4 Zn+2 + 6 H2O + SO4-2
+        log_k 28.4
+        delta_h -0 kcal
 Zn(NO3)2:6H2O
-        Zn(NO3)2:6H2O = Zn+2 + 2NO3- + 6H2O
-        log_k   3.44
-        delta_h 5.51    kcal
+        Zn(NO3)2:6H2O = Zn+2 + 2 NO3- + 6 H2O
+        log_k 3.44
+        delta_h 5.51 kcal
 ZnO(Active)
-        ZnO + 2H+ = Zn+2 + H2O
-        log_k   11.31
-        delta_h -0      kcal
+        ZnO + 2 H+ = Zn+2 + H2O
+        log_k 11.31
+        delta_h -0 kcal
 Zincite
-        ZnO + 2H+ = Zn+2 + H2O
-        log_k   11.14
-        delta_h -21.86  kcal
+        ZnO + 2 H+ = Zn+2 + H2O
+        log_k 11.14
+        delta_h -21.86 kcal
 Zn3O(SO4)2
-        Zn3O(SO4)2 + 2H+ = 3Zn+2 + 2SO4-2 + H2O
-        log_k   19.02
-        delta_h -62     kcal
+        Zn3O(SO4)2 + 2 H+ = 3 Zn+2 + 2 SO4-2 + H2O
+        log_k 19.02
+        delta_h -62 kcal
 Zn3(PO4)2:4H2O
-        Zn3(PO4)2:4H2O = 3Zn+2 + 2PO4-3 + 4H2O
-        log_k   -32.04
-        delta_h -0      kcal
+        Zn3(PO4)2:4H2O = 3 Zn+2 + 2 PO4-3 + 4 H2O
+        log_k -32.04
+        delta_h -0 kcal
 ZnS(A)
         ZnS + H+ = Zn+2 + HS-
-        log_k   -9.052
-        delta_h 3.67    kcal
+        log_k -9.052
+        delta_h 3.67 kcal
 Sphalerite
         ZnS + H+ = Zn+2 + HS-
-        log_k   -11.618
-        delta_h 8.25    kcal
+        log_k -11.618
+        delta_h 8.25 kcal
 Wurtzite
         ZnS + H+ = Zn+2 + HS-
-        log_k   -9.682
-        delta_h 5.06    kcal
+        log_k -9.682
+        delta_h 5.06 kcal
 ZnSiO3
-        ZnSiO3 + 2H+ + H2O = Zn+2 + H4SiO4
-        log_k   2.93
-        delta_h -18.27  kcal
+        ZnSiO3 + 2 H+ + H2O = Zn+2 + H4SiO4
+        log_k 2.93
+        delta_h -18.27 kcal
 Willemite
-        Zn2SiO4 + 4H+ = 2Zn+2 + H4SiO4
-        log_k   15.33
-        delta_h -33.37  kcal
+        Zn2SiO4 + 4 H+ = 2 Zn+2 + H4SiO4
+        log_k 15.33
+        delta_h -33.37 kcal
 Zincosite
         ZnSO4 = Zn+2 + SO4-2
-        log_k   3.01
-        delta_h -19.2   kcal
+        log_k 3.01
+        delta_h -19.2 kcal
 ZnSO4:H2O
         ZnSO4:H2O = Zn+2 + SO4-2 + H2O
-        log_k   -0.57
-        delta_h -10.64  kcal
+        log_k -0.57
+        delta_h -10.64 kcal
 Bianchite
-        ZnSO4:6H2O = Zn+2 + SO4-2 + 6H2O
-        log_k   -1.765
-        delta_h -0.16   kcal
+        ZnSO4:6H2O = Zn+2 + SO4-2 + 6 H2O
+        log_k -1.765
+        delta_h -0.16 kcal
 Goslarite
-        ZnSO4:7H2O = Zn+2 + SO4-2 + 7H2O
-        log_k   -1.96
-        delta_h 3.3     kcal
+        ZnSO4:7H2O = Zn+2 + SO4-2 + 7 H2O
+        log_k -1.96
+        delta_h 3.3 kcal
 ZnBr2:2H2O
-        ZnBr2:2H2O = Zn+2 + 2Br- + 2H2O
-        log_k   5.21
-        delta_h -7.51   kcal
+        ZnBr2:2H2O = Zn+2 + 2 Br- + 2 H2O
+        log_k 5.21
+        delta_h -7.51 kcal
 ZnI2
-        ZnI2 = Zn+2 + 2I-
-        log_k   7.23
-        delta_h -13.44  kcal
+        ZnI2 = Zn+2 + 2 I-
+        log_k 7.23
+        delta_h -13.44 kcal
 CdMetal
-        Cd = Cd+2 + 2e-
-        log_k   13.49
-        delta_h -18     kcal
+        Cd = Cd+2 + 2 e-
+        log_k 13.49
+        delta_h -18 kcal
 Cd(Gamma)
-        Cd = Cd+2 + 2e-
-        log_k   13.59
-        delta_h -18.14  kcal
+        Cd = Cd+2 + 2 e-
+        log_k 13.59
+        delta_h -18.14 kcal
 Otavite
         CdCO3 = Cd+2 + CO3-2
-        log_k   -13.74
-        delta_h -0.58   kcal
+        log_k -13.74
+        delta_h -0.58 kcal
 CdCl2
-        CdCl2 = Cd+2 + 2Cl-
-        log_k   -0.68
-        delta_h -4.47   kcal
+        CdCl2 = Cd+2 + 2 Cl-
+        log_k -0.68
+        delta_h -4.47 kcal
 CdCl2:H2O
-        CdCl2:H2O = Cd+2 + 2Cl- + H2O
-        log_k   -1.71
-        delta_h -1.82   kcal
+        CdCl2:H2O = Cd+2 + 2 Cl- + H2O
+        log_k -1.71
+        delta_h -1.82 kcal
 CdCl2:2.5H2O
-        CdCl2:2.5H2O = Cd+2 + 2Cl- + 2.5H2O
-        log_k   -1.94
-        delta_h 1.71    kcal
+        CdCl2:2.5H2O = Cd+2 + 2 Cl- + 2.5 H2O
+        log_k -1.94
+        delta_h 1.71 kcal
 CdF2
-        CdF2 = Cd+2 + 2F-
-        log_k   -2.98
-        delta_h -9.72   kcal
+        CdF2 = Cd+2 + 2 F-
+        log_k -2.98
+        delta_h -9.72 kcal
 Cd(OH)2(A)
-        Cd(OH)2 + 2H+ = Cd+2 + 2H2O
-        log_k   13.73
-        delta_h -20.77  kcal
+        Cd(OH)2 + 2 H+ = Cd+2 + 2 H2O
+        log_k 13.73
+        delta_h -20.77 kcal
 Cd(OH)2(C)
-        Cd(OH)2 + 2H+ = Cd+2 + 2H2O
-        log_k   13.65
-        delta_h -0      kcal
+        Cd(OH)2 + 2 H+ = Cd+2 + 2 H2O
+        log_k 13.65
+        delta_h -0 kcal
 CdOHCl
         CdOHCl + H+ = Cd+2 + H2O + Cl-
-        log_k   3.52
-        delta_h -7.407  kcal
+        log_k 3.52
+        delta_h -7.407 kcal
 Cd3(OH)4SO4
-        Cd3(OH)4SO4 + 4H+ = 3Cd+2 + 4H2O + SO4-2
-        log_k   22.56
-        delta_h -0      kcal
+        Cd3(OH)4SO4 + 4 H+ = 3 Cd+2 + 4 H2O + SO4-2
+        log_k 22.56
+        delta_h -0 kcal
 Cd3(OH)2(SO4)2
-        Cd3(OH)2(SO4)2 + 2H+ = 3Cd+2 + 2H2O + 2SO4-2
-        log_k   6.71
-        delta_h -0      kcal
+        Cd3(OH)2(SO4)2 + 2 H+ = 3 Cd+2 + 2 H2O + 2 SO4-2
+        log_k 6.71
+        delta_h -0 kcal
 Cd4(OH)6SO4
-        Cd4(OH)6SO4 + 6H+ = 4Cd+2 + 6H2O + SO4-2
-        log_k   28.4
-        delta_h -0      kcal
+        Cd4(OH)6SO4 + 6 H+ = 4 Cd+2 + 6 H2O + SO4-2
+        log_k 28.4
+        delta_h -0 kcal
 Monteponite
-        CdO + 2H+ = Cd+2 + H2O
-        log_k   15.12
-        delta_h -24.76  kcal
+        CdO + 2 H+ = Cd+2 + H2O
+        log_k 15.12
+        delta_h -24.76 kcal
 Cd3(PO4)2
-        Cd3(PO4)2 = 3Cd+2 + 2PO4-3
-        log_k   -32.6
-        delta_h -0      kcal
+        Cd3(PO4)2 = 3 Cd+2 + 2 PO4-3
+        log_k -32.6
+        delta_h -0 kcal
 CdSiO3
-        CdSiO3 + H2O + 2H+ = Cd+2 + H4SiO4
-        log_k   9.06
-        delta_h -16.63  kcal
+        CdSiO3 + H2O + 2 H+ = Cd+2 + H4SiO4
+        log_k 9.06
+        delta_h -16.63 kcal
 CdSO4
         CdSO4 = Cd+2 + SO4-2
-        log_k   -0.1
-        delta_h -14.74  kcal
+        log_k -0.1
+        delta_h -14.74 kcal
 CdSO4:H2O
         CdSO4:H2O = Cd+2 + SO4-2 + H2O
-        log_k   -1.657
-        delta_h -7.52   kcal
+        log_k -1.657
+        delta_h -7.52 kcal
 CdSO4:2.67H2O
-        CdSO4:2.67H2O = Cd+2 + SO4-2 + 2.67H2O
-        log_k   -1.873
-        delta_h -4.3    kcal
+        CdSO4:2.67H2O = Cd+2 + SO4-2 + 2.67 H2O
+        log_k -1.873
+        delta_h -4.3 kcal
 Greenockite
         CdS + H+ = Cd+2 + HS-
-        log_k   -15.93
-        delta_h 16.36   kcal
+        log_k -15.93
+        delta_h 16.36 kcal
 CdBr2:4H2O
-        CdBr2:4H2O = Cd+2 + 2Br- + 4H2O
-        log_k   -2.42
-        delta_h 7.23    kcal
+        CdBr2:4H2O = Cd+2 + 2 Br- + 4 H2O
+        log_k -2.42
+        delta_h 7.23 kcal
 CdI2
-        CdI2 = Cd+2 + 2I-
-        log_k   -3.61
-        delta_h 4.08    kcal
+        CdI2 = Cd+2 + 2 I-
+        log_k -3.61
+        delta_h 4.08 kcal
 PbMetal
-        Pb = Pb+2 + 2e-
-        log_k   4.27
-        delta_h 0.4     kcal
+        Pb = Pb+2 + 2 e-
+        log_k 4.27
+        delta_h 0.4 kcal
 Cotunnite
-        PbCl2 = Pb+2 + 2Cl-
-        log_k   -4.77
-        delta_h 5.6     kcal
+        PbCl2 = Pb+2 + 2 Cl-
+        log_k -4.77
+        delta_h 5.6 kcal
 Matlockite
         PbClF = Pb+2 + Cl- + F-
-        log_k   -9.43
-        delta_h 7.95    kcal
+        log_k -9.43
+        delta_h 7.95 kcal
 Phosgenite
-        PbCl2:PbCO3 = 2Pb+2 + 2Cl- + CO3-2
-        log_k   -19.81
-        delta_h -0      kcal
+        PbCl2:PbCO3 = 2 Pb+2 + 2 Cl- + CO3-2
+        log_k -19.81
+        delta_h -0 kcal
 Cerussite
         PbCO3 = Pb+2 + CO3-2
-        log_k   -13.13
-        delta_h 4.86    kcal
+        log_k -13.13
+        delta_h 4.86 kcal
 PbF2
-        PbF2 = Pb+2 + 2F-
-        log_k   -7.44
-        delta_h -0.7    kcal
+        PbF2 = Pb+2 + 2 F-
+        log_k -7.44
+        delta_h -0.7 kcal
 Massicot
-        PbO + 2H+ = Pb+2 + H2O
-        log_k   12.91
-        delta_h -16.78  kcal
+        PbO + 2 H+ = Pb+2 + H2O
+        log_k 12.91
+        delta_h -16.78 kcal
 Litharge
-        PbO + 2H+ = Pb+2 + H2O
-        log_k   12.72
-        delta_h -16.38  kcal
+        PbO + 2 H+ = Pb+2 + H2O
+        log_k 12.72
+        delta_h -16.38 kcal
 PbO:0.3H2O
-        PbO:0.33H2O + 2H+ = Pb+2 + 1.33H2O
-        log_k   12.98
-        delta_h -0      kcal
+        PbO:0.33H2O + 2 H+ = Pb+2 + 1.33 H2O
+        log_k 12.98
+        delta_h -0 kcal
 Pb2OCO3
-        Pb2OCO3 + 2H+ = 2Pb+2 + H2O + CO3-2
-        log_k   -0.5
-        delta_h -11.46  kcal
+        Pb2OCO3 + 2 H+ = 2 Pb+2 + H2O + CO3-2
+        log_k -0.5
+        delta_h -11.46 kcal
 Larnakite
-        PbO:PbSO4 + 2H+ = 2Pb+2 + SO4-2 + H2O
-        log_k   -0.28
-        delta_h -6.44   kcal
+        PbO:PbSO4 + 2 H+ = 2 Pb+2 + SO4-2 + H2O
+        log_k -0.28
+        delta_h -6.44 kcal
 Pb3O2SO4
-        Pb3O2SO4 + 4H+ = 3Pb+2 + SO4-2 + 2H2O
-        log_k   10.4
-        delta_h -20.75  kcal
+        Pb3O2SO4 + 4 H+ = 3 Pb+2 + SO4-2 + 2 H2O
+        log_k 10.4
+        delta_h -20.75 kcal
 Pb4O3SO4
-        Pb4O3SO4 + 6H+ = 4Pb+2 + SO4-2 + 3H2O
-        log_k   22.1
-        delta_h -35.07  kcal
+        Pb4O3SO4 + 6 H+ = 4 Pb+2 + SO4-2 + 3 H2O
+        log_k 22.1
+        delta_h -35.07 kcal
 ClPyromorphite
-        Pb5(PO4)3Cl = 5Pb+2 + 3PO4-3 + Cl-
-        log_k   -84.43
-        delta_h -0      kcal
+        Pb5(PO4)3Cl = 5 Pb+2 + 3 PO4-3 + Cl-
+        log_k -84.43
+        delta_h -0 kcal
 Hxypyromorphite
-        Pb5(PO4)3OH + H+ = 5Pb+2 + 3PO4-3 + H2O
-        log_k   -62.79
-        delta_h -0      kcal
+        Pb5(PO4)3OH + H+ = 5 Pb+2 + 3 PO4-3 + H2O
+        log_k -62.79
+        delta_h -0 kcal
 Pb3O2CO3
-        Pb3O2CO3 + 4H+ = 3Pb+2 + CO3-2 + 2H2O
-        log_k   11.02
-        delta_h -26.43  kcal
+        Pb3O2CO3 + 4 H+ = 3 Pb+2 + CO3-2 + 2 H2O
+        log_k 11.02
+        delta_h -26.43 kcal
 Plumbogummite
-        PbAl3(PO4)2(OH)5:H2O + 5H+ = Pb+2 + 3Al+3 + 2PO4-3 + 6H2O
-        log_k   -32.79
-        delta_h -0      kcal
+        PbAl3(PO4)2(OH)5:H2O + 5 H+ = Pb+2 + 3 Al+3 + 2 PO4-3 + 6 H2O
+        log_k -32.79
+        delta_h -0 kcal
 Hinsdalite
-        PbAl3PO4SO4(OH)6 + 6H+ = Pb+2 + 3Al+3 + PO4-3 + SO4-2 + 6H2O
-        log_k   -2.5
-        delta_h -0      kcal
+        PbAl3PO4SO4(OH)6 + 6 H+ = Pb+2 + 3 Al+3 + PO4-3 + SO4-2 + 6 H2O
+        log_k -2.5
+        delta_h -0 kcal
 Tsumebite
-        Pb2CuPO4(OH)3:3H2O + 3H+ = 2Pb+2 + Cu+2 + PO4-3 + 6H2O
-        log_k   -9.79
-        delta_h -0      kcal
+        Pb2CuPO4(OH)3:3H2O + 3 H+ = 2 Pb+2 + Cu+2 + PO4-3 + 6 H2O
+        log_k -9.79
+        delta_h -0 kcal
 PbSiO3
-        PbSiO3 + H2O + 2H+ = Pb+2 + H4SiO4
-        log_k   7.32
-        delta_h -9.26   kcal
+        PbSiO3 + H2O + 2 H+ = Pb+2 + H4SiO4
+        log_k 7.32
+        delta_h -9.26 kcal
 Pb2SiO4
-        Pb2SiO4 + 4H+ = 2Pb+2 + H4SiO4
-        log_k   19.76
-        delta_h -26     kcal
+        Pb2SiO4 + 4 H+ = 2 Pb+2 + H4SiO4
+        log_k 19.76
+        delta_h -26 kcal
 Anglesite
         PbSO4 = Pb+2 + SO4-2
-        log_k   -7.79
-        delta_h 2.15    kcal
+        log_k -7.79
+        delta_h 2.15 kcal
 Galena
         PbS + H+ = Pb+2 + HS-
-        log_k   -15.132
-        delta_h 19.4    kcal
+        log_k -15.132
+        delta_h 19.4 kcal
 Plattnerite
-        PbO2 + 4H+ + 2e- = Pb+2 + 2H2O
-        log_k   49.3
-        delta_h -70.73  kcal
+        PbO2 + 4 H+ + 2 e- = Pb+2 + 2 H2O
+        log_k 49.3
+        delta_h -70.73 kcal
 Pb2O3
-        Pb2O3 + 6H+ + 2e- = 2Pb+2 + 3H2O
-        log_k   61.04
-        delta_h -0      kcal
+        Pb2O3 + 6 H+ + 2 e- = 2 Pb+2 + 3 H2O
+        log_k 61.04
+        delta_h -0 kcal
 Minium
-        Pb3O4 + 8H+ + 2e- = 3Pb+2 + 4H2O
-        log_k   73.69
+        Pb3O4 + 8 H+ + 2 e- = 3 Pb+2 + 4 H2O
+        log_k 73.69
         delta_h -102.76 kcal
 Pb(OH)2(C)
-        Pb(OH)2 + 2H+ = Pb+2 + 2H2O
-        log_k   8.15
-        delta_h -13.99  kcal
+        Pb(OH)2 + 2 H+ = Pb+2 + 2 H2O
+        log_k 8.15
+        delta_h -13.99 kcal
 Laurionite
         PbOHCl + H+ = Pb+2 + Cl- + H2O
-        log_k   0.623
-        delta_h -0      kcal
+        log_k 0.623
+        delta_h -0 kcal
 Pb2(OH)3Cl
-        Pb2(OH)3Cl + 3H+ = 2Pb+2 + 3H2O + Cl-
-        log_k   8.793
-        delta_h -0      kcal
+        Pb2(OH)3Cl + 3 H+ = 2 Pb+2 + 3 H2O + Cl-
+        log_k 8.793
+        delta_h -0 kcal
 Hydcerussite
-        Pb(OH)2:2PbCO3 + 2H+ = 3Pb+2 + 2CO3-2 + 2H2O
-        log_k   -17.46
-        delta_h -0      kcal
+        Pb(OH)2:2PbCO3 + 2 H+ = 3 Pb+2 + 2 CO3-2 + 2 H2O
+        log_k -17.46
+        delta_h -0 kcal
 Pb2O(OH)2
-        Pb2O(OH)2 + 4H+ = 2Pb+2 + 3H2O
-        log_k   26.2
-        delta_h -0      kcal
+        Pb2O(OH)2 + 4 H+ = 2 Pb+2 + 3 H2O
+        log_k 26.2
+        delta_h -0 kcal
 PbBr2
-        PbBr2 = Pb+2 + 2Br-
-        log_k   -5.18
-        delta_h 8.1     kcal
+        PbBr2 = Pb+2 + 2 Br-
+        log_k -5.18
+        delta_h 8.1 kcal
 PbBrF
         PbBrF = Pb+2 + Br- + F-
-        log_k   -8.49
-        delta_h -0      kcal
+        log_k -8.49
+        delta_h -0 kcal
 PbI2
-        PbI2 = Pb+2 + 2I-
-        log_k   -8.07
-        delta_h 15.16   kcal
+        PbI2 = Pb+2 + 2 I-
+        log_k -8.07
+        delta_h 15.16 kcal
 Pb4(OH)6SO4
-        Pb4(OH)6SO4 + 6H+ = 4Pb+2 + SO4-2 + 6H2O
-        log_k   21.1
-        delta_h -0      kcal
+        Pb4(OH)6SO4 + 6 H+ = 4 Pb+2 + SO4-2 + 6 H2O
+        log_k 21.1
+        delta_h -0 kcal
 NiCO3
         NiCO3 = Ni+2 + CO3-2
-        log_k   -6.84
-        delta_h -9.94   kcal
+        log_k -6.84
+        delta_h -9.94 kcal
 Ni(OH)2
-        Ni(OH)2 + 2H+ = Ni+2 + 2H2O
-        log_k   10.8
-        delta_h 30.45   kcal
+        Ni(OH)2 + 2 H+ = Ni+2 + 2 H2O
+        log_k 10.8
+        delta_h 30.45 kcal
 Ni4(OH)6SO4
-        Ni4(OH)6SO4 + 6H+ = 4Ni+2 + SO4-2 + 6H2O
-        log_k   32
-        delta_h -0      kcal
+        Ni4(OH)6SO4 + 6 H+ = 4 Ni+2 + SO4-2 + 6 H2O
+        log_k 32
+        delta_h -0 kcal
 Bunsenite
-        NiO + 2H+ = Ni+2 + H2O
-        log_k   12.45
-        delta_h -23.92  kcal
+        NiO + 2 H+ = Ni+2 + H2O
+        log_k 12.45
+        delta_h -23.92 kcal
 Ni3(PO4)2
-        Ni3(PO4)2 = 3Ni+2 + 2PO4-3
-        log_k   -31.3
-        delta_h -0      kcal
+        Ni3(PO4)2 = 3 Ni+2 + 2 PO4-3
+        log_k -31.3
+        delta_h -0 kcal
 Millerite
         NiS + H+ = Ni+2 + HS-
-        log_k   -8.042
-        delta_h 2.5     kcal
+        log_k -8.042
+        delta_h 2.5 kcal
 Retgersite
-        NiSO4:6H2O = Ni+2 + SO4-2 + 6H2O
-        log_k   -2.04
-        delta_h 1.1     kcal
+        NiSO4:6H2O = Ni+2 + SO4-2 + 6 H2O
+        log_k -2.04
+        delta_h 1.1 kcal
 Morenosite
-        NiSO4:7H2O = Ni+2 + SO4-2 + 7H2O
-        log_k   -2.36
-        delta_h 2.94    kcal
+        NiSO4:7H2O = Ni+2 + SO4-2 + 7 H2O
+        log_k -2.36
+        delta_h 2.94 kcal
 Ni2SiO4
-        Ni2SiO4 + 4H+ = 2Ni+2 + H4SiO4
-        log_k   14.54
-        delta_h -33.36  kcal
+        Ni2SiO4 + 4 H+ = 2 Ni+2 + H4SiO4
+        log_k 14.54
+        delta_h -33.36 kcal
 AgMetal
         Ag = Ag+ + e-
-        log_k   -13.51
-        delta_h 25.234  kcal
+        log_k -13.51
+        delta_h 25.234 kcal
 Bromyrite
         AgBr = Ag+ + Br-
-        log_k   -12.27
-        delta_h 20.17   kcal
+        log_k -12.27
+        delta_h 20.17 kcal
 Cerargyrite
         AgCl = Ag+ + Cl-
-        log_k   -9.75
-        delta_h 15.652  kcal
+        log_k -9.75
+        delta_h 15.652 kcal
 Ag2CO3
-        Ag2CO3 = 2Ag+ + CO3-2
-        log_k   -11.07
-        delta_h 9.53    kcal
+        Ag2CO3 = 2 Ag+ + CO3-2
+        log_k -11.07
+        delta_h 9.53 kcal
 AgF:4H2O
-        AgF:4H2O = Ag+ + F- + 4H2O
-        log_k   0.55
-        delta_h 4.27    kcal
+        AgF:4H2O = Ag+ + F- + 4 H2O
+        log_k 0.55
+        delta_h 4.27 kcal
 Iodyrite
         AgI = Ag+ + I-
-        log_k   -16.07
-        delta_h 26.82   kcal
+        log_k -16.07
+        delta_h 26.82 kcal
 Ag2O
-        Ag2O + 2H+ = 2Ag+ + H2O
-        log_k   12.58
-        delta_h -10.43  kcal
+        Ag2O + 2 H+ = 2 Ag+ + H2O
+        log_k 12.58
+        delta_h -10.43 kcal
 Ag3PO4
-        Ag3PO4 = 3Ag+ + PO4-3
-        log_k   -17.55
-        delta_h -0      kcal
+        Ag3PO4 = 3 Ag+ + PO4-3
+        log_k -17.55
+        delta_h -0 kcal
 Acanthite
-        Ag2S + H+ = 2Ag+ + HS-
-        log_k   -36.05
-        delta_h 53.3    kcal
+        Ag2S + H+ = 2 Ag+ + HS-
+        log_k -36.05
+        delta_h 53.3 kcal
 Ag2SO4
-        Ag2SO4 = 2Ag+ + SO4-2
-        log_k   -4.92
-        delta_h 4.25    kcal
+        Ag2SO4 = 2 Ag+ + SO4-2
+        log_k -4.92
+        delta_h 4.25 kcal
 Analcime
-        NaAlSi2O6:H2O + H2O + 4H+ = Na+ + Al+3 + 2H4SiO4
-        log_k   6.719
-        delta_h -22.84  kcal
+        NaAlSi2O6:H2O + H2O + 4 H+ = Na+ + Al+3 + 2 H4SiO4
+        log_k 6.719
+        delta_h -22.84 kcal
 Halloysite
-        Al2Si2O5(OH)4 + 6H+ = 2Al+3 + 2H4SiO4 + H2O
-        log_k   8.994
-        delta_h -39.73  kcal
+        Al2Si2O5(OH)4 + 6 H+ = 2 Al+3 + 2 H4SiO4 + H2O
+        log_k 8.994
+        delta_h -39.73 kcal
 Kaolinite
-        Al2Si2O5(OH)4 + 6H+ = 2Al+3 + 2H4SiO4 + H2O
-        log_k   5.726
-        delta_h -35.28  kcal
+        Al2Si2O5(OH)4 + 6 H+ = 2 Al+3 + 2 H4SiO4 + H2O
+        log_k 5.726
+        delta_h -35.28 kcal
 Leonhardite
-        Ca2Al4Si8O24:7H2O + H2O + 16H+ = 2Ca+2 + 8H4SiO4 + 4Al+3
-        log_k   16.49
-        delta_h -85.36  kcal
+        Ca2Al4Si8O24:7H2O + H2O + 16 H+ = 2 Ca+2 + 8 H4SiO4 + 4 Al+3
+        log_k 16.49
+        delta_h -85.36 kcal
 Albite(low)
-        NaAlSi3O8 + 4H+ + 4H2O = Na+ + Al+3 + 3H4SiO4
-        log_k   2.592
-        delta_h -17.4   kcal
+        NaAlSi3O8 + 4 H+ + 4 H2O = Na+ + Al+3 + 3 H4SiO4
+        log_k 2.592
+        delta_h -17.4 kcal
 Albite
-        NaAlSi3O8 + 4H+ + 4H2O = Na+ + Al+3 + 3H4SiO4
-        log_k   3.506
-        delta_h -20     kcal
+        NaAlSi3O8 + 4 H+ + 4 H2O = Na+ + Al+3 + 3 H4SiO4
+        log_k 3.506
+        delta_h -20 kcal
 Muscovite
-        KAl3Si3O10(OH)2 + 10H+ = K+ + 3Al+3 + 3H4SiO4
-        log_k   12.99
-        delta_h -59.34  kcal
+        KAl3Si3O10(OH)2 + 10 H+ = K+ + 3 Al+3 + 3 H4SiO4
+        log_k 12.99
+        delta_h -59.34 kcal
 Annite
-        KFe3AlSi3O10(OH)2 + 10H+ = K+ + 3Fe+2 + Al+3 + 3H4SiO4
-        log_k   23.29
-        delta_h -65.72  kcal
+        KFe3AlSi3O10(OH)2 + 10 H+ = K+ + 3 Fe+2 + Al+3 + 3 H4SiO4
+        log_k 23.29
+        delta_h -65.72 kcal
 Anorthite
-        CaAl2Si2O8 + 8H+ = Ca+2 + 2Al+3 + 2H4SiO4
-        log_k   25.43
-        delta_h -70.66  kcal
+        CaAl2Si2O8 + 8 H+ = Ca+2 + 2 Al+3 + 2 H4SiO4
+        log_k 25.43
+        delta_h -70.66 kcal
 Pyrophyllite
-        Al2Si4O10(OH)2 + 4H2O + 6H+ = 2Al+3 + 4H4SiO4
-        log_k   -1.598
-        delta_h -0      kcal
+        Al2Si4O10(OH)2 + 4 H2O + 6 H+ = 2 Al+3 + 4 H4SiO4
+        log_k -1.598
+        delta_h -0 kcal
 Laumontite
-        CaAl2Si4O12:4H2O + 8H+ = Ca+2 + 2Al+3 + 4H4SiO4
-        log_k   14.46
-        delta_h -50.45  kcal
+        CaAl2Si4O12:4H2O + 8 H+ = Ca+2 + 2 Al+3 + 4 H4SiO4
+        log_k 14.46
+        delta_h -50.45 kcal
 Wairakite
-        CaAl2Si4O12:2H2O + 8H+ + 2H2O = Ca+2 + 2Al+3 + 4H4SiO4
-        log_k   18.87
-        delta_h -63.15  kcal
+        CaAl2Si4O12:2H2O + 8 H+ + 2 H2O = Ca+2 + 2 Al+3 + 4 H4SiO4
+        log_k 18.87
+        delta_h -63.15 kcal
 Malachite
-        Cu2(OH)2CO3 + 2H+ = 2Cu+2 + 2H2O + CO3-2
-        log_k   -5.18
-        delta_h -15.61  kcal
+        Cu2(OH)2CO3 + 2 H+ = 2 Cu+2 + 2 H2O + CO3-2
+        log_k -5.18
+        delta_h -15.61 kcal
 Azurite
-        Cu3(OH)2(CO3)2 + 2H+ = 3Cu+2 + 2H2O + 2CO3-2
-        log_k   -16.92
-        delta_h -23.77  kcal
+        Cu3(OH)2(CO3)2 + 2 H+ = 3 Cu+2 + 2 H2O + 2 CO3-2
+        log_k -16.92
+        delta_h -23.77 kcal
 Arsenolite
-        As4O6 + 6H2O = 4H3AsO3
-        log_k   -2.801
-        delta_h 14.33   kcal
+        As4O6 + 6 H2O = 4 H3AsO3
+        log_k -2.801
+        delta_h 14.33 kcal
 Claudetite
-        As4O6 + 6H2O = 4H3AsO3
-        log_k   -3.065
-        delta_h 13.29   kcal
+        As4O6 + 6 H2O = 4 H3AsO3
+        log_k -3.065
+        delta_h 13.29 kcal
 AsI3
-        AsI3 + 3H2O = H3AsO3 + 3I- + 3H+
-        log_k   4.155
-        delta_h 1.875   kcal
+        AsI3 + 3 H2O = H3AsO3 + 3 I- + 3 H+
+        log_k 4.155
+        delta_h 1.875 kcal
 Oripment
-        As2S3 + 6H2O = 2H3AsO3 + 3HS- + 3H+
-        log_k   -60.971
-        delta_h 82.89   kcal
+        As2S3 + 6 H2O = 2 H3AsO3 + 3 HS- + 3 H+
+        log_k -60.971
+        delta_h 82.89 kcal
 Realgar
-        AsS + 3H2O = H3AsO3 + HS- + 2H+ + e-
-        log_k   -19.747
-        delta_h 30.545  kcal
+        AsS + 3 H2O = H3AsO3 + HS- + 2 H+ + e-
+        log_k -19.747
+        delta_h 30.545 kcal
 As2O5
-        As2O5 + 3H2O = 2H3AsO4
-        log_k   6.699
-        delta_h -5.405  kcal
+        As2O5 + 3 H2O = 2 H3AsO4
+        log_k 6.699
+        delta_h -5.405 kcal
 Sb
-        Sb + 3H2O = Sb(OH)3 + 3H+ + 3e-
-        log_k   -11.7058
-        delta_h 20.045  kcal
+        Sb + 3 H2O = Sb(OH)3 + 3 H+ + 3 e-
+        log_k -11.7058
+        delta_h 20.045 kcal
 Stibnite
-        Sb2S3 + 6H2O = 2Sb(OH)3 + 3HS- + 3H+
-        log_k   -60.156
-        delta_h 69.29   kcal
+        Sb2S3 + 6 H2O = 2 Sb(OH)3 + 3 HS- + 3 H+
+        log_k -60.156
+        delta_h 69.29 kcal
 Sb2Se3
-        Sb2Se3 + 6H2O = 2Sb(OH)3 + 3HSe- + 3H+
-        log_k   -67.7571
-        delta_h 81.99   kcal
+        Sb2Se3 + 6 H2O = 2 Sb(OH)3 + 3 HSe- + 3 H+
+        log_k -67.7571
+        delta_h 81.99 kcal
 NiSb
-        NiSb + 3H2O = Sb(OH)3 + 5e- + 3H+ + Ni+2
-        log_k   -18.5225
-        delta_h 22.945  kcal
+        NiSb + 3 H2O = Sb(OH)3 + 5 e- + 3 H+ + Ni+2
+        log_k -18.5225
+        delta_h 22.945 kcal
 ZnSb
-        ZnSb + 3H2O = Sb(OH)3 + 5e- + Zn+2 + 3H+
-        log_k   11.0138
+        ZnSb + 3 H2O = Sb(OH)3 + 5 e- + Zn+2 + 3 H+
+        log_k 11.0138
         delta_h -13.116 kcal
 AlSb
-        AlSb + 3H2O = Sb(OH)3 + 6e- + Al+3 + 3H+
-        log_k   65.6241
-        delta_h -0      kcal
+        AlSb + 3 H2O = Sb(OH)3 + 6 e- + Al+3 + 3 H+
+        log_k 65.6241
+        delta_h -0 kcal
 CdSb
-        CdSb + 3H2O = Sb(OH)3 + 5e- + 3H+ + Cd+2
-        log_k   -0.3943
-        delta_h 5.345   kcal
+        CdSb + 3 H2O = Sb(OH)3 + 5 e- + 3 H+ + Cd+2
+        log_k -0.3943
+        delta_h 5.345 kcal
 Mg2Sb3
-        Mg2Sb3 + 9H2O = 2Mg+2 + 3Sb(OH)3 + 9H+ + 13e-
-        log_k   74.6838
-        delta_h -0      kcal
+        Mg2Sb3 + 9 H2O = 2 Mg+2 + 3 Sb(OH)3 + 9 H+ + 13 e-
+        log_k 74.6838
+        delta_h -0 kcal
 Ag3Sb
-        Ag3Sb + 3H2O = Sb(OH)3 + 6e- + 3Ag+ + 3H+
-        log_k   -56.1818
-        delta_h -0      kcal
+        Ag3Sb + 3 H2O = Sb(OH)3 + 6 e- + 3 Ag+ + 3 H+
+        log_k -56.1818
+        delta_h -0 kcal
 Na3Sb
-        Na3Sb + 3H2O = 3Na+ + Sb(OH)3 + 3H+ + 6e-
-        log_k   94.4084
-        delta_h -103.245        kcal
+        Na3Sb + 3 H2O = 3 Na+ + Sb(OH)3 + 3 H+ + 6 e-
+        log_k 94.4084
+        delta_h -103.245 kcal
 NaSb
-        NaSb + 3H2O = Na+ + Sb(OH)3 + 3H+ + 4e-
-        log_k   23.177
+        NaSb + 3 H2O = Na+ + Sb(OH)3 + 3 H+ + 4 e-
+        log_k 23.177
         delta_h -22.385 kcal
 Mn2Sb
-        Mn2Sb + 3H2O = 2Mn+2 + Sb(OH)3 + 7e- + 3H+
-        log_k   61.0796
-        delta_h -0      kcal
+        Mn2Sb + 3 H2O = 2 Mn+2 + Sb(OH)3 + 7 e- + 3 H+
+        log_k 61.0796
+        delta_h -0 kcal
 Ca3Sb2
-        Ca3Sb2 + 6H2O = 3Ca+2 + 2Sb(OH)3 + 6H+ + 12e-
-        log_k   142.974
+        Ca3Sb2 + 6 H2O = 3 Ca+2 + 2 Sb(OH)3 + 6 H+ + 12 e-
+        log_k 142.974
         delta_h -175.13 kcal
 USb2
-        USb2 + 8H2O = UO2+2 + 2Sb(OH)3 + 12e- + 10H+
-        log_k   29.5246
-        delta_h -24.68  kcal
+        USb2 + 8 H2O = UO2+2 + 2 Sb(OH)3 + 12 e- + 10 H+
+        log_k 29.5246
+        delta_h -24.68 kcal
 Cu2Sb
-        Cu2Sb + 3H2O = Sb(OH)3 + 6e- + 3H+ + Cu+ + Cu+2
-        log_k   -34.8827
-        delta_h 55.745  kcal
+        Cu2Sb + 3 H2O = Sb(OH)3 + 6 e- + 3 H+ + Cu+ + Cu+2
+        log_k -34.8827
+        delta_h 55.745 kcal
 MnSb
-        MnSb + 3H2O = Mn+3 + Sb(OH)3 + 6e- + 3H+
-        log_k   -2.9099
-        delta_h 5.045   kcal
+        MnSb + 3 H2O = Mn+3 + Sb(OH)3 + 6 e- + 3 H+
+        log_k -2.9099
+        delta_h 5.045 kcal
 Cu3Sb
-        Cu3Sb + 3H2O = Sb(OH)3 + 6e- + 3H+ + 3Cu+
-        log_k   -42.5937
-        delta_h 73.645  kcal
+        Cu3Sb + 3 H2O = Sb(OH)3 + 6 e- + 3 H+ + 3 Cu+
+        log_k -42.5937
+        delta_h 73.645 kcal
 U3Sb4
-        U3Sb4 + 12H2O = 3U+4 + 4Sb(OH)3 + 24e- + 12H+
-        log_k   152.329
+        U3Sb4 + 12 H2O = 3 U+4 + 4 Sb(OH)3 + 24 e- + 12 H+
+        log_k 152.329
         delta_h -235.72 kcal
 Sb2O4
-        Sb2O4 + 2H2O + 2H+ + 2e- = 2Sb(OH)3
-        log_k   3.4597
-        delta_h -16.27  kcal
+        Sb2O4 + 2 H2O + 2 H+ + 2 e- = 2 Sb(OH)3
+        log_k 3.4597
+        delta_h -16.27 kcal
 Sb4O6II
-        Sb4O6 + 6H2O = 4Sb(OH)3
-        log_k   -19.6586
-        delta_h 14.6    kcal
+        Sb4O6 + 6 H2O = 4 Sb(OH)3
+        log_k -19.6586
+        delta_h 14.6 kcal
 Sb4O6I
-        Sb4O6 + 6H2O = 4Sb(OH)3
-        log_k   -17.0346
-        delta_h 8.99    kcal
+        Sb4O6 + 6 H2O = 4 Sb(OH)3
+        log_k -17.0346
+        delta_h 8.99 kcal
 Sb(OH)3(s)
         Sb(OH)3 = Sb(OH)3
-        log_k   -7.1099
-        delta_h 7.2     kcal
+        log_k -7.1099
+        delta_h 7.2 kcal
 Cu(SbO3)2
-        Cu(SbO3)2 + 6H+ + 4e- = 2Sb(OH)3 + Cu+2
-        log_k   45.2105
-        delta_h -0      kcal
+        Cu(SbO3)2 + 6 H+ + 4 e- = 2 Sb(OH)3 + Cu+2
+        log_k 45.2105
+        delta_h -0 kcal
 Sb2O3
-        Sb2O3 + 3H2O = 2Sb(OH)3
-        log_k   -12.3654
-        delta_h 7.325   kcal
+        Sb2O3 + 3 H2O = 2 Sb(OH)3
+        log_k -12.3654
+        delta_h 7.325 kcal
 Sb2O3
-        Sb2O3 + 3H2O = 2Sb(OH)3
-        log_k   -8.4806
-        delta_h 4.545   kcal
+        Sb2O3 + 3 H2O = 2 Sb(OH)3
+        log_k -8.4806
+        delta_h 4.545 kcal
 Sb2O5
-        Sb2O5 + 7H2O = 2Sb(OH)6- + 2H+
-        log_k   -12.4827
-        delta_h -0      kcal
+        Sb2O5 + 7 H2O = 2 Sb(OH)6- + 2 H+
+        log_k -12.4827
+        delta_h -0 kcal
 SbO2
-        SbO2 + 4H2O = Sb(OH)6- + e- + 2H+
-        log_k   -27.8241
-        delta_h -0      kcal
+        SbO2 + 4 H2O = Sb(OH)6- + e- + 2 H+
+        log_k -27.8241
+        delta_h -0 kcal
 SbBr3
-        SbBr3 + 3H2O = Sb(OH)3 + 3Br- + 3H+
-        log_k   1.0562
-        delta_h -5.072  kcal
+        SbBr3 + 3 H2O = Sb(OH)3 + 3 Br- + 3 H+
+        log_k 1.0562
+        delta_h -5.072 kcal
 SbCl3
-        SbCl3 + 3H2O = Sb(OH)3 + 3Cl- + 3H+
-        log_k   0.5915
-        delta_h -8.414  kcal
+        SbCl3 + 3 H2O = Sb(OH)3 + 3 Cl- + 3 H+
+        log_k 0.5915
+        delta_h -8.414 kcal
 SbF3
-        SbF3 + 3H2O = Sb(OH)3 + 3H+ + 3F-
-        log_k   -10.2251
-        delta_h -1.608  kcal
+        SbF3 + 3 H2O = Sb(OH)3 + 3 H+ + 3 F-
+        log_k -10.2251
+        delta_h -1.608 kcal
 SbI3
-        SbI3 + 3H2O = Sb(OH)3 + 3H+ + 3I-
-        log_k   -0.538
-        delta_h 3.248   kcal
+        SbI3 + 3 H2O = Sb(OH)3 + 3 H+ + 3 I-
+        log_k -0.538
+        delta_h 3.248 kcal
 Zn(BO2)2
-        Zn(BO2)2 + 2H2O + 2H+ = Zn+2 + 2H3BO3
-        log_k   8.29
-        delta_h -0      kcal
+        Zn(BO2)2 + 2 H2O + 2 H+ = Zn+2 + 2 H3BO3
+        log_k 8.29
+        delta_h -0 kcal
 Cd(BO2)2
-        Cd(BO2)2 + 2H2O + 2H+ = Cd+2 + 2H3BO3
-        log_k   9.84
-        delta_h -0      kcal
+        Cd(BO2)2 + 2 H2O + 2 H+ = Cd+2 + 2 H3BO3
+        log_k 9.84
+        delta_h -0 kcal
 Pb(BO2)2
-        Pb(BO2)2 + 2H2O + 2H+ = Pb+2 + 2H3BO3
-        log_k   7.61
-        delta_h -5.8    kcal
+        Pb(BO2)2 + 2 H2O + 2 H+ = Pb+2 + 2 H3BO3
+        log_k 7.61
+        delta_h -5.8 kcal
 MnHPO4(C)
         MnHPO4 = Mn+2 + PO4-3 + H+
-        log_k   -25.4
-        delta_h -0      kcal
+        log_k -25.4
+        delta_h -0 kcal
 PbHPO4
         PbHPO4 = Pb+2 + PO4-3 + H+
-        log_k   -23.9
-        delta_h -0      kcal
+        log_k -23.9
+        delta_h -0 kcal
 Pb3(PO4)2
-        Pb3(PO4)2 = 3Pb+2 + 2PO4-3
-        log_k   -44.5
-        delta_h -0      kcal
+        Pb3(PO4)2 = 3 Pb+2 + 2 PO4-3
+        log_k -44.5
+        delta_h -0 kcal
 Sulfur
-        S + H+ + 2e- = HS-
-        log_k   -2.11
-        delta_h -4.2    kcal
+        S + H+ + 2 e- = HS-
+        log_k -2.11
+        delta_h -4.2 kcal
 AlAsO4:2H2O
-        AlAsO4:2H2O + 3H+ = Al+3 + H3AsO4 + 2H2O
-        log_k   4.8
-        delta_h -0      kcal
+        AlAsO4:2H2O + 3 H+ = Al+3 + H3AsO4 + 2 H2O
+        log_k 4.8
+        delta_h -0 kcal
 Ca3(AsO4)2:6H2O
-        Ca3(AsO4)2:6H2O + 6H+ = 3Ca+2 + 2H3AsO4 + 6H2O
-        log_k   22.3
-        delta_h -0      kcal
+        Ca3(AsO4)2:6H2O + 6 H+ = 3 Ca+2 + 2 H3AsO4 + 6 H2O
+        log_k 22.3
+        delta_h -0 kcal
 Cu3(AsO4)2:6H2O
-        Cu3(AsO4)2:6H2O + 6H+ = 3Cu+2 + 2H3AsO4 + 6H2O
-        log_k   6.1
-        delta_h -0      kcal
+        Cu3(AsO4)2:6H2O + 6 H+ = 3 Cu+2 + 2 H3AsO4 + 6 H2O
+        log_k 6.1
+        delta_h -0 kcal
 FeAsO4:2H2O
-        FeAsO4:2H2O + 3H+ = Fe+3 + H3AsO4 + 2H2O
-        log_k   0.4
-        delta_h -0      kcal
+        FeAsO4:2H2O + 3 H+ = Fe+3 + H3AsO4 + 2 H2O
+        log_k 0.4
+        delta_h -0 kcal
 Mn3(AsO4)2:8H2O
-        Mn3(AsO4)2:8H2O + 6H+ = 3Mn+2 + 2H3AsO4 + 8H2O
-        log_k   12.5
-        delta_h -0      kcal
+        Mn3(AsO4)2:8H2O + 6 H+ = 3 Mn+2 + 2 H3AsO4 + 8 H2O
+        log_k 12.5
+        delta_h -0 kcal
 Ni3(AsO4)2:8H2O
-        Ni3(AsO4)2:8H2O + 6H+ = 3Ni+2 + 2H3AsO4 + 8H2O
-        log_k   15.7
-        delta_h -0      kcal
+        Ni3(AsO4)2:8H2O + 6 H+ = 3 Ni+2 + 2 H3AsO4 + 8 H2O
+        log_k 15.7
+        delta_h -0 kcal
 Pb3(AsO4)2
-        Pb3(AsO4)2 + 6H+ = 3Pb+2 + 2H3AsO4
-        log_k   5.8
-        delta_h -0      kcal
+        Pb3(AsO4)2 + 6 H+ = 3 Pb+2 + 2 H3AsO4
+        log_k 5.8
+        delta_h -0 kcal
 Zn3(AsO4)2:2.5H2O
-        Zn3(AsO4)2:2.5H2O + 6H+ = 3Zn+2 + 2H3AsO4 + 2.5H2O
-        log_k   13.65
-        delta_h -0      kcal
+        Zn3(AsO4)2:2.5H2O + 6 H+ = 3 Zn+2 + 2 H3AsO4 + 2.5 H2O
+        log_k 13.65
+        delta_h -0 kcal
 Ba3(AsO4)2
-        Ba3(AsO4)2 + 6H+ = 3Ba+2 + 2H3AsO4
-        log_k   -8.91
-        delta_h 2.64    kcal
+        Ba3(AsO4)2 + 6 H+ = 3 Ba+2 + 2 H3AsO4
+        log_k -8.91
+        delta_h 2.64 kcal
 VMetal
-        V = V+3 + 3e-
-        log_k   42.35
-        delta_h -62.9   kcal
+        V = V+3 + 3 e-
+        log_k 42.35
+        delta_h -62.9 kcal
 VO
-        VO + 2H+ = V+3 + H2O + e-
-        log_k   13.08
-        delta_h -28.02  kcal
+        VO + 2 H+ = V+3 + H2O + e-
+        log_k 13.08
+        delta_h -28.02 kcal
 VCl2
-        VCl2 = V+3 + 2Cl- + e-
-        log_k   17.97
-        delta_h -35.8   kcal
+        VCl2 = V+3 + 2 Cl- + e-
+        log_k 17.97
+        delta_h -35.8 kcal
 V2O3
-        VO1.5 + 3H+ = V+3 + 1.5H2O
-        log_k   4.9
-        delta_h -19.72  kcal
+        VO1.5 + 3 H+ = V+3 + 1.5 H2O
+        log_k 4.9
+        delta_h -19.72 kcal
 V(OH)3
-        V(OH)3 + 3H+ = V+3 + 3H2O
-        log_k   7.65
-        delta_h -0      kcal
+        V(OH)3 + 3 H+ = V+3 + 3 H2O
+        log_k 7.65
+        delta_h -0 kcal
 VCl3
-        VCl3 = V+3 + 3Cl-
-        log_k   21.73
-        delta_h -43.96  kcal
+        VCl3 = V+3 + 3 Cl-
+        log_k 21.73
+        delta_h -43.96 kcal
 VOCl
-        VOCl + 2H+ = V+3 + Cl- + H2O
-        log_k   9.41
-        delta_h -26.17  kcal
+        VOCl + 2 H+ = V+3 + Cl- + H2O
+        log_k 9.41
+        delta_h -26.17 kcal
 V2O4
-        VO2 + 2H+ = VO+2 + H2O
-        log_k   4.27
-        delta_h -14.07  kcal
+        VO2 + 2 H+ = VO+2 + H2O
+        log_k 4.27
+        delta_h -14.07 kcal
 VO(OH)2
-        VO(OH)2 + 2H+ = VO+2 + 2H2O
-        log_k   5.85
-        delta_h -0      kcal
+        VO(OH)2 + 2 H+ = VO+2 + 2 H2O
+        log_k 5.85
+        delta_h -0 kcal
 VF4
-        VF4 + H2O = VO+2 + 4F- + 2H+
-        log_k   14.93
-        delta_h -47.59  kcal
+        VF4 + H2O = VO+2 + 4 F- + 2 H+
+        log_k 14.93
+        delta_h -47.59 kcal
 VOSO4(C)
         VOSO4 = VO+2 + SO4-2
-        log_k   3.57
-        delta_h -20.72  kcal
+        log_k 3.57
+        delta_h -20.72 kcal
 # equation does not balance
 #(VO)3(PO4)2
 #       (VO)3(PO4)2 = VO+2 + 0.667PO4-3
 #       log_k   -8.37
 #       delta_h -0      kcal
 VOCl2
-        VOCl2 = VO+2 + 2Cl-
-        log_k   12.79
-        delta_h -28.2   kcal
+        VOCl2 = VO+2 + 2 Cl-
+        log_k 12.79
+        delta_h -28.2 kcal
 V2O5
-        VO2.5 + H+ = VO2+ + 0.5H2O
-        log_k   -0.72
-        delta_h -4.16   kcal
+        VO2.5 + H+ = VO2+ + 0.5 H2O
+        log_k -0.72
+        delta_h -4.16 kcal
 Tyuyamunite
-        Ca0.5UO2VO4 + 4H+ = 0.5Ca+2 + UO2+2 + VO2+ + 2H2O
-        log_k   2.04
-        delta_h -18.3   kcal
+        Ca0.5UO2VO4 + 4 H+ = 0.5 Ca+2 + UO2+2 + VO2+ + 2 H2O
+        log_k 2.04
+        delta_h -18.3 kcal
 Ca_Vanadate
-        Ca0.5VO3 + 2H+ = 0.5Ca+2 + VO2+ + H2O
-        log_k   2.83
-        delta_h -10.13  kcal
+        Ca0.5VO3 + 2 H+ = 0.5 Ca+2 + VO2+ + H2O
+        log_k 2.83
+        delta_h -10.13 kcal
 Ca3(VO4)2
-        Ca1.5VO4 + 4H+ = 1.5Ca+2 + VO2+ + 2H2O
-        log_k   19.48
-        delta_h -35.07  kcal
+        Ca1.5VO4 + 4 H+ = 1.5 Ca+2 + VO2+ + 2 H2O
+        log_k 19.48
+        delta_h -35.07 kcal
 Ca2V2O7
-        CaVO3.5 + 3H+ = Ca+2 + VO2+ + 1.5H2O
-        log_k   8.75
-        delta_h -19.06  kcal
+        CaVO3.5 + 3 H+ = Ca+2 + VO2+ + 1.5 H2O
+        log_k 8.75
+        delta_h -19.06 kcal
 Fe_Vanadate
-        Fe0.5VO3 + 2H+ = 0.5Fe+2 + VO2+ + H2O
-        log_k   -1.86
-        delta_h -7.37   kcal
+        Fe0.5VO3 + 2 H+ = 0.5 Fe+2 + VO2+ + H2O
+        log_k -1.86
+        delta_h -7.37 kcal
 Mg_Vanadate
-        Mg0.5VO3 + 2H+ = 0.5Mg+2 + VO2+ + H2O
-        log_k   5.64
-        delta_h -16.33  kcal
+        Mg0.5VO3 + 2 H+ = 0.5 Mg+2 + VO2+ + H2O
+        log_k 5.64
+        delta_h -16.33 kcal
 Mg2V2O7
-        MgVO3.5 + 3H+ = Mg+2 + VO2+ + 1.5H2O
-        log_k   13.18
-        delta_h -30.5   kcal
+        MgVO3.5 + 3 H+ = Mg+2 + VO2+ + 1.5 H2O
+        log_k 13.18
+        delta_h -30.5 kcal
 Mn_Vanadate
-        Mn0.5VO3 + 2H+ = 0.5Mn+2 + VO2+ + H2O
-        log_k   2.45
-        delta_h -11.05  kcal
+        Mn0.5VO3 + 2 H+ = 0.5 Mn+2 + VO2+ + H2O
+        log_k 2.45
+        delta_h -11.05 kcal
 NH4VO3
-        NH4VO3 + 2H+ = NH4+ + VO2+ + H2O
-        log_k   2.69
-        delta_h -3.77   kcal
+        NH4VO3 + 2 H+ = NH4+ + VO2+ + H2O
+        log_k 2.69
+        delta_h -3.77 kcal
 Na_Vanadate
-        NaVO3 + 2H+ = Na+ + VO2+ + H2O
-        log_k   3.71
-        delta_h -7.01   kcal
+        NaVO3 + 2 H+ = Na+ + VO2+ + H2O
+        log_k 3.71
+        delta_h -7.01 kcal
 Na3VO4
-        Na3VO4 + 4H+ = 3Na+ + VO2+ + 2H2O
-        log_k   36.94
-        delta_h -44.42  kcal
+        Na3VO4 + 4 H+ = 3 Na+ + VO2+ + 2 H2O
+        log_k 36.94
+        delta_h -44.42 kcal
 Na4V2O7
-        Na2VO3.5 + 3H+ = 2Na+ + VO2+ + 1.5H2O
-        log_k   18.7
-        delta_h -24.03  kcal
+        Na2VO3.5 + 3 H+ = 2 Na+ + VO2+ + 1.5 H2O
+        log_k 18.7
+        delta_h -24.03 kcal
 Pb3(VO4)2
-        Pb1.5VO4 + 4H+ = 1.5Pb+2 + VO2+ + 2H2O
-        log_k   3.07
-        delta_h -8.68   kcal
+        Pb1.5VO4 + 4 H+ = 1.5 Pb+2 + VO2+ + 2 H2O
+        log_k 3.07
+        delta_h -8.68 kcal
 Pb2V2O7
-        PbVO3.5 + 3H+ = Pb+2 + VO2+ + 1.5H2O
-        log_k   -0.95
-        delta_h -3.22   kcal
+        PbVO3.5 + 3 H+ = Pb+2 + VO2+ + 1.5 H2O
+        log_k -0.95
+        delta_h -3.22 kcal
 Carnotite
-        KUO2VO4 + 4H+ = K+ + UO2+2 + VO2+ + 2H2O
-        log_k   0.23
-        delta_h -8.7    kcal
+        KUO2VO4 + 4 H+ = K+ + UO2+2 + VO2+ + 2 H2O
+        log_k 0.23
+        delta_h -8.7 kcal
 Ag_Vanadate
-        AgVO3 + 2H+ = Ag+ + VO2+ + H2O
-        log_k   0.77
-        delta_h -0      kcal
+        AgVO3 + 2 H+ = Ag+ + VO2+ + H2O
+        log_k 0.77
+        delta_h -0 kcal
 Ag2HVO4
-        Ag2HVO4 + 3H+ = 2Ag+ + VO2+ + 2H2O
-        log_k   1.48
-        delta_h -0      kcal
+        Ag2HVO4 + 3 H+ = 2 Ag+ + VO2+ + 2 H2O
+        log_k 1.48
+        delta_h -0 kcal
 Ag3H2VO5
-        Ag3H2VO5 + 4H+ = 3Ag+ + VO2+ + 3H2O
-        log_k   5.18
-        delta_h -0      kcal
+        Ag3H2VO5 + 4 H+ = 3 Ag+ + VO2+ + 3 H2O
+        log_k 5.18
+        delta_h -0 kcal
 VO2Cl
         VO2Cl = VO2+ + Cl-
-        log_k   2.81
-        delta_h -9.65   kcal
+        log_k 2.81
+        delta_h -9.65 kcal
 V3O5
-        V3O5 + 4H+ = 3VO+2 + 2H2O + 2e-
-        log_k   1.87
-        delta_h -23.53  kcal
+        V3O5 + 4 H+ = 3 VO+2 + 2 H2O + 2 e-
+        log_k 1.87
+        delta_h -23.53 kcal
 V4O7
-        V4O7 + 6H+ = 4VO+2 + 3H2O + 2e-
-        log_k   7.14
-        delta_h -39.15  kcal
+        V4O7 + 6 H+ = 4 VO+2 + 3 H2O + 2 e-
+        log_k 7.14
+        delta_h -39.15 kcal
 V6O13
-        V6O13 + 2H+ = 6VO2+ + H2O + 4e-
-        log_k   -60.86
-        delta_h 64.89   kcal
+        V6O13 + 2 H+ = 6 VO2+ + H2O + 4 e-
+        log_k -60.86
+        delta_h 64.89 kcal
 Lime
-        CaO + 2H+ = Ca+2 + H2O
-        log_k   32.797
+        CaO + 2 H+ = Ca+2 + H2O
+        log_k 32.797
         delta_h -46.265 kcal
 Portlandite
-        Ca(OH)2 + 2H+ = Ca+2 + 2H2O
-        log_k   22.675
-        delta_h -30.69  kcal
+        Ca(OH)2 + 2 H+ = Ca+2 + 2 H2O
+        log_k 22.675
+        delta_h -30.69 kcal
 
 #       not balanced
 #Wustite
@@ -4859,213 +4863,213 @@ Portlandite
 #       log_k   11.687
 #       delta_h -24.846 kcal
 Periclase
-        MgO + 2H+ = Mg+2 + H2O
-        log_k   21.51
+        MgO + 2 H+ = Mg+2 + H2O
+        log_k 21.51
         delta_h -36.135 kcal
 Hercynite
-        FeAl2O4 + 8H+ = Fe+2 + 2Al+3 + 4H2O
-        log_k   27.162
-        delta_h -78.36  kcal
+        FeAl2O4 + 8 H+ = Fe+2 + 2 Al+3 + 4 H2O
+        log_k 27.162
+        delta_h -78.36 kcal
 Spinel
-        MgAl2O4 + 8H+ = Mg+2 + 2Al+3 + 4H2O
-        log_k   36.333
+        MgAl2O4 + 8 H+ = Mg+2 + 2 Al+3 + 4 H2O
+        log_k 36.333
         delta_h -89.089 kcal
 Mg-Ferrite
-        MgFe2O4 + 8H+ = Mg+2 + 2Fe+3 + 4H2O
-        log_k   16.765
+        MgFe2O4 + 8 H+ = Mg+2 + 2 Fe+3 + 4 H2O
+        log_k 16.765
         delta_h -66.639 kcal
 Cryolite
-        Na3AlF6 = Al+3 + 3Na+ + 6F-
-        log_k   -31.49
-        delta_h 10.904  kcal
+        Na3AlF6 = Al+3 + 3 Na+ + 6 F-
+        log_k -31.49
+        delta_h 10.904 kcal
 Wollastonite
-        CaSiO3 + H2O + 2H+ = H4SiO4 + Ca+2
-        log_k   12.996
+        CaSiO3 + H2O + 2 H+ = H4SiO4 + Ca+2
+        log_k 12.996
         delta_h -19.498 kcal
 P-Wollstanite
-        CaSiO3 + H2O + 2H+ = H4SiO4 + Ca+2
-        log_k   13.846
+        CaSiO3 + H2O + 2 H+ = H4SiO4 + Ca+2
+        log_k 13.846
         delta_h -21.068 kcal
 Ca-Olivine
-        Ca2SiO4 + 4H+ = H4SiO4 + 2Ca+2
-        log_k   37.649
+        Ca2SiO4 + 4 H+ = H4SiO4 + 2 Ca+2
+        log_k 37.649
         delta_h -54.695 kcal
 Larnite
-        Ca2SiO4 + 4H+ = H4SiO4 + 2Ca+2
-        log_k   39.141
+        Ca2SiO4 + 4 H+ = H4SiO4 + 2 Ca+2
+        log_k 39.141
         delta_h -57.238 kcal
 Ca3SiO5
-        Ca3SiO5 + 6H+ = H4SiO4 + 3Ca+2 + H2O
-        log_k   73.867
-        delta_h -106.335        kcal
+        Ca3SiO5 + 6 H+ = H4SiO4 + 3 Ca+2 + H2O
+        log_k 73.867
+        delta_h -106.335 kcal
 Monticellite
-        CaMgSiO4 + 4H+ = H4SiO4 + Ca+2 + Mg+2
-        log_k   30.272
+        CaMgSiO4 + 4 H+ = H4SiO4 + Ca+2 + Mg+2
+        log_k 30.272
         delta_h -49.421 kcal
 Akerminite
-        Ca2MgSi2O7 + H2O + 6H+ = 2H4SiO4 + 2Ca+2 + Mg+2
-        log_k   47.472
+        Ca2MgSi2O7 + H2O + 6 H+ = 2 H4SiO4 + 2 Ca+2 + Mg+2
+        log_k 47.472
         delta_h -76.445 kcal
 Merwinite
-        Ca3MgSi2O8 + 8H+ = 2H4SiO4 + Mg+2 + 3Ca+2
-        log_k   68.543
-        delta_h -107.111        kcal
+        Ca3MgSi2O8 + 8 H+ = 2 H4SiO4 + Mg+2 + 3 Ca+2
+        log_k 68.543
+        delta_h -107.111 kcal
 Kalsilite
-        KAlSiO4 + 4H+ = H4SiO4 + Al+3 + K+
-        log_k   12.838
+        KAlSiO4 + 4 H+ = H4SiO4 + Al+3 + K+
+        log_k 12.838
         delta_h -28.919 kcal
 Leucite
-        KAlSi2O6 + 2H2O + 4H+ = 2H4SiO4 + Al+3 + K+
-        log_k   6.423
+        KAlSi2O6 + 2 H2O + 4 H+ = 2 H4SiO4 + Al+3 + K+
+        log_k 6.423
         delta_h -22.085 kcal
 Microcline
-        KAlSi3O8 + 4H2O + 4H+ = 3H4SiO4 + Al+3 + K+
-        log_k   0.616
+        KAlSi3O8 + 4 H2O + 4 H+ = 3 H4SiO4 + Al+3 + K+
+        log_k 0.616
         delta_h -12.309 kcal
 Sanidine(H)
-        KAlSi3O8 + 4H2O + 4H+ = 3H4SiO4 + Al+3 + K+
-        log_k   1.062
+        KAlSi3O8 + 4 H2O + 4 H+ = 3 H4SiO4 + Al+3 + K+
+        log_k 1.062
         delta_h -14.252 kcal
 Nepheline
-        NaAlSiO4 + 4H+ = H4SiO4 + Al+3 + Na+
-        log_k   14.218
+        NaAlSiO4 + 4 H+ = H4SiO4 + Al+3 + Na+
+        log_k 14.218
         delta_h -33.204 kcal
 Gehlenite
-        Ca2Al2SiO7 + 10H+ = 2Al+3 + H4SiO4 + 2Ca+2 + 3H2O
-        log_k   56.822
-        delta_h -116.125        kcal
+        Ca2Al2SiO7 + 10 H+ = 2 Al+3 + H4SiO4 + 2 Ca+2 + 3 H2O
+        log_k 56.822
+        delta_h -116.125 kcal
 Lepidocrocite
-        FeOOH + 3H+ = Fe+3 + 2H2O
-        log_k   1.371
-        delta_h -0      kcal
+        FeOOH + 3 H+ = Fe+3 + 2 H2O
+        log_k 1.371
+        delta_h -0 kcal
 Na-Nontronite
-        Fe2Al.33Si3.67O10(OH)2Na0.33 + 7.32H+ + 2.68H2O = 0.33Al+3 + 2Fe+3 + 0.33Na+ + 3.67H4SiO4
-        log_k   -14.504
-        delta_h -0      kcal
+        Fe2Al.33Si3.67O10(OH)2Na0.33 + 7.32 H+ + 2.68 H2O = 0.33 Al+3 + 2 Fe+3 + 0.33 Na+ + 3.67 H4SiO4
+        log_k -14.504
+        delta_h -0 kcal
 K-Nontronite
-        Fe2Al.33Si3.67O10(OH)2K0.33 + 7.32H+ + 2.68H2O = 0.33Al+3 + 2Fe+3 + 0.33K+ + 3.67H4SiO4
-        log_k   -15.549
-        delta_h -0      kcal
+        Fe2Al.33Si3.67O10(OH)2K0.33 + 7.32 H+ + 2.68 H2O = 0.33 Al+3 + 2 Fe+3 + 0.33 K+ + 3.67 H4SiO4
+        log_k -15.549
+        delta_h -0 kcal
 Ca-Nontronite
-        Fe2Al.33Si3.67O10(OH)2Ca0.165 + 7.32H+ + 2.68H2O = 0.33Al+3 + 2Fe+3 + 0.165Ca+2 + 3.67H4SiO4
-        log_k   -20.889
-        delta_h -0      kcal
+        Fe2Al.33Si3.67O10(OH)2Ca0.165 + 7.32 H+ + 2.68 H2O = 0.33 Al+3 + 2 Fe+3 + 0.165 Ca+2 + 3.67 H4SiO4
+        log_k -20.889
+        delta_h -0 kcal
 Mg-Nontronite
-        Fe2Al.33Si3.67O10(OH)2Mg0.165 + 7.32H+ + 2.68H2O = 0.33Al+3 + 2Fe+3 + 0.165Mg+2 + 3.67H4SiO4
-        log_k   -20.589
-        delta_h -0      kcal
+        Fe2Al.33Si3.67O10(OH)2Mg0.165 + 7.32 H+ + 2.68 H2O = 0.33 Al+3 + 2 Fe+3 + 0.165 Mg+2 + 3.67 H4SiO4
+        log_k -20.589
+        delta_h -0 kcal
 Montmorillonite
-        Mg0.485Fe.22Al1.71Si3.81O10(OH)2 + 6.76H+ + 3.24H2O = 3.81H4SiO4 + 0.485Mg+2 + 0.22Fe+3 + 1.71Al+3
-        log_k   2.67
-        delta_h -0      kcal
+        Mg0.485Fe.22Al1.71Si3.81O10(OH)2 + 6.76 H+ + 3.24 H2O = 3.81 H4SiO4 + 0.485 Mg+2 + 0.22 Fe+3 + 1.71 Al+3
+        log_k 2.67
+        delta_h -0 kcal
 TlMetal
         Tl = Tl+ + e-
-        log_k   5.6733
-        delta_h 1.28    kcal
+        log_k 5.6733
+        delta_h 1.28 kcal
 Tl2O
-        Tl2O + 2H+ = 2Tl+ + H2O
-        log_k   27.0984
+        Tl2O + 2 H+ = 2 Tl+ + H2O
+        log_k 27.0984
         delta_h -23.055 kcal
 TlOH
         TlOH + H+ = Tl+ + H2O
-        log_k   12.9225
-        delta_h -9.935  kcal
+        log_k 12.9225
+        delta_h -9.935 kcal
 TlCl
         TlCl = Tl+ + Cl-
-        log_k   -3.7243
-        delta_h 10.137  kcal
+        log_k -3.7243
+        delta_h 10.137 kcal
 TlBr
         TlBr = Tl+ + Br-
-        log_k   -5.419
-        delta_h 13.641  kcal
+        log_k -5.419
+        delta_h 13.641 kcal
 TlI
         TlI = Tl+ + I-
-        log_k   -7.1964
-        delta_h 17.281  kcal
+        log_k -7.1964
+        delta_h 17.281 kcal
 Tl2S
-        Tl2S + H+ = 2Tl+ + HS-
-        log_k   -7.1832
-        delta_h 21.56   kcal
+        Tl2S + H+ = 2 Tl+ + HS-
+        log_k -7.1832
+        delta_h 21.56 kcal
 Tl2SO4
-        Tl2SO4 = 2Tl+ + SO4-2
-        log_k   -3.6942
-        delta_h 7.94    kcal
+        Tl2SO4 = 2 Tl+ + SO4-2
+        log_k -3.6942
+        delta_h 7.94 kcal
 Tl2Se
-        Tl2Se + H+ = 2Tl+ + HSe-
-        log_k   -6.6848
-        delta_h 20.36   kcal
+        Tl2Se + H+ = 2 Tl+ + HSe-
+        log_k -6.6848
+        delta_h 20.36 kcal
 Tl2SeO4
-        Tl2SeO4 = 2Tl+ + SeO4-2
-        log_k   -4.0168
-        delta_h 9.76    kcal
+        Tl2SeO4 = 2 Tl+ + SeO4-2
+        log_k -4.0168
+        delta_h 9.76 kcal
 TlNO3
         TlNO3 = Tl+ + NO3-
-        log_k   -1.5319
-        delta_h 10.02   kcal
+        log_k -1.5319
+        delta_h 10.02 kcal
 Tl2CO3
-        Tl2CO3 = 2Tl+ + CO3-2
-        log_k   -3.8482
-        delta_h 8.02    kcal
+        Tl2CO3 = 2 Tl+ + CO3-2
+        log_k -3.8482
+        delta_h 8.02 kcal
 Tl(OH)3
         Tl(OH)3 = Tl(OH)3
-        log_k   -6.4503
-        delta_h -0      kcal
+        log_k -6.4503
+        delta_h -0 kcal
 Avicennite
-        Tl2O3 + 3H2O = 2Tl(OH)3
-        log_k   -16.3236
-        delta_h -0      kcal
+        Tl2O3 + 3 H2O = 2 Tl(OH)3
+        log_k -16.3236
+        delta_h -0 kcal
 Se(hex)
-        Se + H+ + 2e- = HSe-
-        log_k   -7.6963
-        delta_h 3.8     kcal
+        Se + H+ + 2 e- = HSe-
+        log_k -7.6963
+        delta_h 3.8 kcal
 Se(A)
-        Se + H+ + 2e- = HSe-
-        log_k   -7.1099
-        delta_h 2.6     kcal
+        Se + H+ + 2 e- = HSe-
+        log_k -7.1099
+        delta_h 2.6 kcal
 Ferroselite
-        FeSe2 + 2H+ + 2e- = 2HSe- + Fe+2
-        log_k   -18.5959
-        delta_h 11.3    kcal
+        FeSe2 + 2 H+ + 2 e- = 2 HSe- + Fe+2
+        log_k -18.5959
+        delta_h 11.3 kcal
 Clausthalite
         PbSe + H+ = HSe- + Pb+2
-        log_k   -21.2162
-        delta_h 28      kcal
+        log_k -21.2162
+        delta_h 28 kcal
 Ag2Se
-        Ag2Se + H+ = HSe- + 2Ag+
-        log_k   -43.6448
-        delta_h 64.95   kcal
+        Ag2Se + H+ = HSe- + 2 Ag+
+        log_k -43.6448
+        delta_h 64.95 kcal
 CdSe
         CdSe + H+ = HSe- + Cd+2
-        log_k   -18.0739
-        delta_h 18.16   kcal
+        log_k -18.0739
+        delta_h 18.16 kcal
 CuSe
         CuSe + H+ = HSe- + Cu+2
-        log_k   -26.5121
-        delta_h 28.95   kcal
+        log_k -26.5121
+        delta_h 28.95 kcal
 Cu2Se(alpha)
-        Cu2Se + H+ = HSe- + 2Cu+
-        log_k   -36.0922
-        delta_h 51.21   kcal
+        Cu2Se + H+ = HSe- + 2 Cu+
+        log_k -36.0922
+        delta_h 51.21 kcal
 CuSe2
-        CuSe2 + 2H+ + 2e- = 2HSe- + Cu+2
-        log_k   -33.3655
-        delta_h 33.6    kcal
+        CuSe2 + 2 H+ + 2 e- = 2 HSe- + Cu+2
+        log_k -33.3655
+        delta_h 33.6 kcal
 Cu3Se2
-        Cu3Se2 + 2H+ = 2HSe- + 2Cu+ + Cu+2
-        log_k   -63.4911
-        delta_h 81.34   kcal
+        Cu3Se2 + 2 H+ = 2 HSe- + 2 Cu+ + Cu+2
+        log_k -63.4911
+        delta_h 81.34 kcal
 FeSe
         FeSe + H+ = HSe- + Fe+2
-        log_k   -7.1466
-        delta_h 0.5     kcal
+        log_k -7.1466
+        delta_h 0.5 kcal
 MnSe
         MnSe + H+ = HSe- + Mn+2
-        log_k   5.3508
-        delta_h -13.46  kcal
+        log_k 5.3508
+        delta_h -13.46 kcal
 ZnSe
         ZnSe + H+ = HSe- + Zn+2
-        log_k   -11.3642
-        delta_h 6.439   kcal
+        log_k -11.3642
+        delta_h 6.439 kcal
 
 #       cobalt not defined
 #CoSe
@@ -5075,52 +5079,52 @@ ZnSe
 
 NiSe
         NiSe + H+ = HSe- + Ni+2
-        log_k   -17.7382
-        delta_h -0      kcal
+        log_k -17.7382
+        delta_h -0 kcal
 SeO2
         SeO2 + H2O = HSeO3- + H+
-        log_k   0.1246
-        delta_h 0.335   kcal
+        log_k 0.1246
+        delta_h 0.335 kcal
 BaSeO3
         BaSeO3 + H+ = HSeO3- + Ba+2
-        log_k   4.1634
-        delta_h -6.28   kcal
+        log_k 4.1634
+        delta_h -6.28 kcal
 CaSeO3:2H2O
-        CaSeO3:2H2O + H+ = HSeO3- + Ca+2 + 2H2O
-        log_k   2.8139
-        delta_h -4.65   kcal
+        CaSeO3:2H2O + H+ = HSeO3- + Ca+2 + 2 H2O
+        log_k 2.8139
+        delta_h -4.65 kcal
 CuSeO3:2H2O
-        CuSeO3:2H2O + H+ = HSeO3- + Cu+2 + 2H2O
-        log_k   0.4838
-        delta_h -8.81   kcal
+        CuSeO3:2H2O + H+ = HSeO3- + Cu+2 + 2 H2O
+        log_k 0.4838
+        delta_h -8.81 kcal
 Fe2(SeO3)3:2H2O
-        Fe2(SeO3)3:2H2O + 3H+ = 3HSeO3- + 2Fe+3 + 2H2O
-        log_k   -20.6262
-        delta_h -0      kcal
+        Fe2(SeO3)3:2H2O + 3 H+ = 3 HSeO3- + 2 Fe+3 + 2 H2O
+        log_k -20.6262
+        delta_h -0 kcal
 Fe2(OH)4SeO3
-        Fe2(OH)4SeO3 + 5H+ = HSeO3- + 2Fe+3 + 4H2O
-        log_k   1.5539
-        delta_h -0      kcal
+        Fe2(OH)4SeO3 + 5 H+ = HSeO3- + 2 Fe+3 + 4 H2O
+        log_k 1.5539
+        delta_h -0 kcal
 MgSeO3:6H2O
-        MgSeO3:6H2O + H+ = HSeO3- + Mg+2 + 6H2O
-        log_k   4.0314
-        delta_h 1.25    kcal
+        MgSeO3:6H2O + H+ = HSeO3- + Mg+2 + 6 H2O
+        log_k 4.0314
+        delta_h 1.25 kcal
 MnSeO3:2H2O
-        MnSeO3:2H2O + H+ = HSeO3- + Mn+2 + 2H2O
-        log_k   0.9822
-        delta_h 2.03    kcal
+        MnSeO3:2H2O + H+ = HSeO3- + Mn+2 + 2 H2O
+        log_k 0.9822
+        delta_h 2.03 kcal
 NiSeO3:2H2O
-        NiSeO3:2H2O + H+ = HSeO3- + Ni+2 + 2H2O
-        log_k   2.8147
-        delta_h -7.41   kcal
+        NiSeO3:2H2O + H+ = HSeO3- + Ni+2 + 2 H2O
+        log_k 2.8147
+        delta_h -7.41 kcal
 SrSeO3
         SrSeO3 + H+ = HSeO3- + Sr+2
-        log_k   0.1034
-        delta_h -0      kcal
+        log_k 0.1034
+        delta_h -0 kcal
 MnSeO3
         MnSeO3 + H+ = HSeO3- + Mn+2
-        log_k   1.21
-        delta_h -0      kcal
+        log_k 1.21
+        delta_h -0 kcal
 
 #       cobalt not defined
 #CoSeO3
@@ -5128,181 +5132,181 @@ MnSeO3
 #       log_k   0.1906
 #       delta_h -0      kcal
 Ag2SeO3
-        Ag2SeO3 + H+ = HSeO3- + 2Ag+
-        log_k   -7.07
-        delta_h 9.47    kcal
+        Ag2SeO3 + H+ = HSeO3- + 2 Ag+
+        log_k -7.07
+        delta_h 9.47 kcal
 SeO3
-        SeO3 + H2O = SeO4-2 + 2H+
-        log_k   21.044
+        SeO3 + H2O = SeO4-2 + 2 H+
+        log_k 21.044
         delta_h -34.985 kcal
 Ag2SeO4
-        Ag2SeO4 = SeO4-2 + 2Ag+
-        log_k   -8.9014
-        delta_h 10.45   kcal
+        Ag2SeO4 = SeO4-2 + 2 Ag+
+        log_k -8.9014
+        delta_h 10.45 kcal
 BaSeO4
         BaSeO4 = SeO4-2 + Ba+2
-        log_k   -5.1895
-        delta_h 2       kcal
+        log_k -5.1895
+        delta_h 2 kcal
 CaSeO4:2H2O
-        CaSeO4:2H2O = SeO4-2 + Ca+2 + 2H2O
-        log_k   -2.9473
-        delta_h 0.88    kcal
+        CaSeO4:2H2O = SeO4-2 + Ca+2 + 2 H2O
+        log_k -2.9473
+        delta_h 0.88 kcal
 PbSeO4
         PbSeO4 = SeO4-2 + Pb+2
-        log_k   -6.8387
-        delta_h 3.8     kcal
+        log_k -6.8387
+        delta_h 3.8 kcal
 SrSeO4
         SrSeO4 = SeO4-2 + Sr+2
-        log_k   -6.8747
-        delta_h 2.69    kcal
+        log_k -6.8747
+        delta_h 2.69 kcal
 HgMetal
-        Hg = 0.5Hg2+2 + e-
-        log_k   -13.4552
-        delta_h 19.935  kcal
+        Hg = 0.5 Hg2+2 + e-
+        log_k -13.4552
+        delta_h 19.935 kcal
 Hg2Br2
-        Hg2Br2 = Hg2+2 + 2Br-
-        log_k   -22.2091
-        delta_h 31.252  kcal
+        Hg2Br2 = Hg2+2 + 2 Br-
+        log_k -22.2091
+        delta_h 31.252 kcal
 Hg2CO3
         Hg2CO3 = Hg2+2 + CO3-2
-        log_k   -13.9586
-        delta_h -0      kcal
+        log_k -13.9586
+        delta_h -0 kcal
 Calomel
-        Hg2Cl2 = Hg2+2 + 2Cl-
-        log_k   -17.8427
-        delta_h 23.444  kcal
+        Hg2Cl2 = Hg2+2 + 2 Cl-
+        log_k -17.8427
+        delta_h 23.444 kcal
 Hg2F2
-        Hg2F2 = Hg2+2 + 2F-
-        log_k   -3.0811
-        delta_h -4.432  kcal
+        Hg2F2 = Hg2+2 + 2 F-
+        log_k -3.0811
+        delta_h -4.432 kcal
 Hg2I2
-        Hg2I2 = Hg2+2 + 2I-
-        log_k   -28.2782
-        delta_h -0      kcal
+        Hg2I2 = Hg2+2 + 2 I-
+        log_k -28.2782
+        delta_h -0 kcal
 Hg2(OH)2
-        Hg2(OH)2 + 2H+ = Hg2+2 + 2H2O
-        log_k   5.2603
-        delta_h -0      kcal
+        Hg2(OH)2 + 2 H+ = Hg2+2 + 2 H2O
+        log_k 5.2603
+        delta_h -0 kcal
 Hg2HPO4
         Hg2HPO4 = Hg2+2 + H+ + PO4-3
-        log_k   -25.9795
-        delta_h -0      kcal
+        log_k -25.9795
+        delta_h -0 kcal
 Hg2S
         Hg2S + H+ = Hg2+2 + HS-
-        log_k   -11.6765
-        delta_h 16.67   kcal
+        log_k -11.6765
+        delta_h 16.67 kcal
 Hg2SO4
         Hg2SO4 = Hg2+2 + SO4-2
-        log_k   -6.1593
-        delta_h 0.23    kcal
+        log_k -6.1593
+        delta_h 0.23 kcal
 Hg2SeO3
         Hg2SeO3 + H+ = Hg2+2 + HSeO3-
-        log_k   -4.657
-        delta_h -0      kcal
+        log_k -4.657
+        delta_h -0 kcal
 HgBr2
-        HgBr2 + 2H2O = Hg(OH)2 + 2Br- + 2H+
-        log_k   -25.373
-        delta_h 34.452  kcal
+        HgBr2 + 2 H2O = Hg(OH)2 + 2 Br- + 2 H+
+        log_k -25.373
+        delta_h 34.452 kcal
 HgCO3
-        HgCO3 + 2H2O = Hg(OH)2 + CO3-2 + 2H+
-        log_k   -28.6817
-        delta_h 22.13   kcal
+        HgCO3 + 2 H2O = Hg(OH)2 + CO3-2 + 2 H+
+        log_k -28.6817
+        delta_h 22.13 kcal
 HgCl2
-        HgCl2 + 2H2O = Hg(OH)2 + 2Cl- + 2H+
-        log_k   -21.7858
-        delta_h 27.264  kcal
+        HgCl2 + 2 H2O = Hg(OH)2 + 2 Cl- + 2 H+
+        log_k -21.7858
+        delta_h 27.264 kcal
 Coccinite
-        HgI2 + 2H2O = Hg(OH)2 + 2I- + 2H+
-        log_k   -34.6599
-        delta_h 49.732  kcal
+        HgI2 + 2 H2O = Hg(OH)2 + 2 I- + 2 H+
+        log_k -34.6599
+        delta_h 49.732 kcal
 Montroydite
         HgO + H2O = Hg(OH)2
-        log_k   -3.6503
-        delta_h 5.115   kcal
+        log_k -3.6503
+        delta_h 5.115 kcal
 Hg(OH)2
         Hg(OH)2 = Hg(OH)2
-        log_k   -3.4963
-        delta_h -0      kcal
+        log_k -3.4963
+        delta_h -0 kcal
 Cinnabar
-        HgS + 2H2O = Hg(OH)2 + HS- + H+
-        log_k   -45.1885
-        delta_h 60.43   kcal
+        HgS + 2 H2O = Hg(OH)2 + HS- + H+
+        log_k -45.1885
+        delta_h 60.43 kcal
 Metacinnabar
-        HgS + 2H2O = Hg(OH)2 + HS- + H+
-        log_k   -44.822
-        delta_h 59.53   kcal
+        HgS + 2 H2O = Hg(OH)2 + HS- + H+
+        log_k -44.822
+        delta_h 59.53 kcal
 HgSO4
-        HgSO4 + 2H2O = Hg(OH)2 + SO4-2 + 2H+
-        log_k   -9.4189
-        delta_h 3.51    kcal
+        HgSO4 + 2 H2O = Hg(OH)2 + SO4-2 + 2 H+
+        log_k -9.4189
+        delta_h 3.51 kcal
 HgSeO3
-        HgSeO3 + 2H2O = Hg(OH)2 + HSeO3- + H+
-        log_k   -12.6953
-        delta_h -0      kcal
+        HgSeO3 + 2 H2O = Hg(OH)2 + HSeO3- + H+
+        log_k -12.6953
+        delta_h -0 kcal
 HgI2:2NH3
-        HgI2:2NH3 + 2H2O = Hg(OH)2 + 2I- + 2NH4+
-        log_k   -16.1066
-        delta_h 32.632  kcal
+        HgI2:2NH3 + 2 H2O = Hg(OH)2 + 2 I- + 2 NH4+
+        log_k -16.1066
+        delta_h 32.632 kcal
 HgI2:6NH3
-        HgI2:6NH3 + 2H2O + 4H+ = Hg(OH)2 + 2I- + 6NH4+
-        log_k   33.8566
+        HgI2:6NH3 + 2 H2O + 4 H+ = Hg(OH)2 + 2 I- + 6 NH4+
+        log_k 33.8566
         delta_h -20.568 kcal
 Cr(OH)2
-        Cr(OH)2 + 2H+ = Cr+2 + 2H2O
-        log_k   10.8189
-        delta_h -8.51   kcal
+        Cr(OH)2 + 2 H+ = Cr+2 + 2 H2O
+        log_k 10.8189
+        delta_h -8.51 kcal
 CrBr3
-        CrBr3 + 2H2O = Cr(OH)2+ + 3Br- + 2H+
-        log_k   19.9086
+        CrBr3 + 2 H2O = Cr(OH)2+ + 3 Br- + 2 H+
+        log_k 19.9086
         delta_h -33.777 kcal
 CrCl3
-        CrCl3 + 2H2O = Cr(OH)2+ + 3Cl- + 2H+
-        log_k   13.5067
+        CrCl3 + 2 H2O = Cr(OH)2+ + 3 Cl- + 2 H+
+        log_k 13.5067
         delta_h -27.509 kcal
 CrF3
-        CrF3 + 2H2O = Cr(OH)2+ + 3F- + 2H+
-        log_k   -13.2597
-        delta_h -4.363  kcal
+        CrF3 + 2 H2O = Cr(OH)2+ + 3 F- + 2 H+
+        log_k -13.2597
+        delta_h -4.363 kcal
 CrI3
-        CrI3 + 2H2O = Cr(OH)2+ + 3I- + 2H+
-        log_k   20.4767
+        CrI3 + 2 H2O = Cr(OH)2+ + 3 I- + 2 H+
+        log_k 20.4767
         delta_h -32.127 kcal
 FeCr2O4
-        FeCr2O4 + 4H+ = 2Cr(OH)2+ + Fe+2
-        log_k   -0.9016
-        delta_h -24.86  kcal
+        FeCr2O4 + 4 H+ = 2 Cr(OH)2+ + Fe+2
+        log_k -0.9016
+        delta_h -24.86 kcal
 MgCr2O4
-        MgCr2O4 + 4H+ = 2Cr(OH)2+ + Mg+2
-        log_k   12.0796
-        delta_h -39.86  kcal
+        MgCr2O4 + 4 H+ = 2 Cr(OH)2+ + Mg+2
+        log_k 12.0796
+        delta_h -39.86 kcal
 CrMetal
-        Cr = Cr+2 + 2e-
-        log_k   32.244
-        delta_h -34.3   kcal
+        Cr = Cr+2 + 2 e-
+        log_k 32.244
+        delta_h -34.3 kcal
 Cr2O3
-        Cr2O3 + 2H+ + H2O = 2Cr(OH)2+
-        log_k   -3.3937
+        Cr2O3 + 2 H+ + H2O = 2 Cr(OH)2+
+        log_k -3.3937
         delta_h -12.125 kcal
 Cr(OH)3(A)
         Cr(OH)3 + H+ = Cr(OH)2+ + H2O
-        log_k   -0.75
-        delta_h -0      kcal
+        log_k -0.75
+        delta_h -0 kcal
 Cr(OH)3(C)
         Cr(OH)3 + H+ = Cr(OH)2+ + H2O
-        log_k   1.7005
-        delta_h -7.115  kcal
+        log_k 1.7005
+        delta_h -7.115 kcal
 CrCl2
-        CrCl2 = Cr+2 + 2Cl-
-        log_k   15.8676
+        CrCl2 = Cr+2 + 2 Cl-
+        log_k 15.8676
         delta_h -19.666 kcal
 Ag2CrO4
-        Ag2CrO4 = CrO4-2 + 2Ag+
-        log_k   -11.5548
-        delta_h 14.04   kcal
+        Ag2CrO4 = CrO4-2 + 2 Ag+
+        log_k -11.5548
+        delta_h 14.04 kcal
 BaCrO4
         BaCrO4 = CrO4-2 + Ba+2
-        log_k   -9.6681
-        delta_h 6.39    kcal
+        log_k -9.6681
+        delta_h 6.39 kcal
 
 #  Cesium not defined
 #Cs2CrO4
@@ -5316,335 +5320,335 @@ BaCrO4
 
 CuCrO4
         CuCrO4 = CrO4-2 + Cu+2
-        log_k   -5.4754
-        delta_h -0      kcal
+        log_k -5.4754
+        delta_h -0 kcal
 K2CrO4
-        K2CrO4 = CrO4-2 + 2K+
-        log_k   0.0073
-        delta_h 4.25    kcal
+        K2CrO4 = CrO4-2 + 2 K+
+        log_k 0.0073
+        delta_h 4.25 kcal
 K2Cr2O7
-        K2Cr2O7 + H2O = 2CrO4-2 + 2K+ + 2H+
-        log_k   -15.6712
-        delta_h 18.125  kcal
+        K2Cr2O7 + H2O = 2 CrO4-2 + 2 K+ + 2 H+
+        log_k -15.6712
+        delta_h 18.125 kcal
 Li2CrO4
-        Li2CrO4 = CrO4-2 + 2Li+
-        log_k   4.8568
+        Li2CrO4 = CrO4-2 + 2 Li+
+        log_k 4.8568
         delta_h -10.822 kcal
 MgCrO4
         MgCrO4 = CrO4-2 + Mg+2
-        log_k   5.3801
-        delta_h -21.26  kcal
+        log_k 5.3801
+        delta_h -21.26 kcal
 (NH4)2CrO4
-        (NH4)2CrO4 = CrO4-2 + 2NH4+
-        log_k   0.4046
-        delta_h 2.19    kcal
+        (NH4)2CrO4 = CrO4-2 + 2 NH4+
+        log_k 0.4046
+        delta_h 2.19 kcal
 Na2CrO4
-        Na2CrO4 = CrO4-2 + 2Na+
-        log_k   3.2618
-        delta_h -4.61   kcal
+        Na2CrO4 = CrO4-2 + 2 Na+
+        log_k 3.2618
+        delta_h -4.61 kcal
 Na2Cr2O7
-        Na2Cr2O7 + H2O = 2CrO4-2 + 2Na+ + 2H+
-        log_k   -9.8953
-        delta_h 5.305   kcal
+        Na2Cr2O7 + H2O = 2 CrO4-2 + 2 Na+ + 2 H+
+        log_k -9.8953
+        delta_h 5.305 kcal
 PbCrO4
         PbCrO4 = CrO4-2 + Pb+2
-        log_k   -13.6848
-        delta_h 10.23   kcal
+        log_k -13.6848
+        delta_h 10.23 kcal
 Rb2CrO4
-        Rb2CrO4 = CrO4-2 + 2Rb+
-        log_k   -0.0968
-        delta_h 5.892   kcal
+        Rb2CrO4 = CrO4-2 + 2 Rb+
+        log_k -0.0968
+        delta_h 5.892 kcal
 SrCrO4
         SrCrO4 = CrO4-2 + Sr+2
-        log_k   -4.8443
-        delta_h -2.42   kcal
+        log_k -4.8443
+        delta_h -2.42 kcal
 CrO3
-        CrO3 + H2O = CrO4-2 + 2H+
-        log_k   -3.2105
-        delta_h -1.245  kcal
+        CrO3 + H2O = CrO4-2 + 2 H+
+        log_k -3.2105
+        delta_h -1.245 kcal
 CaCrO4
         CaCrO4 = Ca+2 + CrO4-2
-        log_k   -2.2657
-        delta_h -6.44   kcal
+        log_k -2.2657
+        delta_h -6.44 kcal
 Hg2CrO4
         Hg2CrO4 = Hg2+2 + CrO4-2
-        log_k   -8.7031
-        delta_h -0      kcal
+        log_k -8.7031
+        delta_h -0 kcal
 Tl2CrO4
-        Tl2CrO4 = 2Tl+ + CrO4-2
-        log_k   -12.0136
-        delta_h 25.31   kcal
+        Tl2CrO4 = 2 Tl+ + CrO4-2
+        log_k -12.0136
+        delta_h 25.31 kcal
 Ag4FeCyanide6:H2O
-        Ag4FeCyanide6:H2O = 6Cyanide- + 4Ag+ + Fe+2 + H2O
-        log_k   -89.6909
-        delta_h -0      kcal
+        Ag4FeCyanide6:H2O = 6 Cyanide- + 4 Ag+ + Fe+2 + H2O
+        log_k -89.6909
+        delta_h -0 kcal
 AgCyanide
         AgCyanide = Cyanide- + Ag+
-        log_k   -16.218
-        delta_h 26.385  kcal
+        log_k -16.218
+        delta_h 26.385 kcal
 Cd2FeCyanide6:7H2O
-        Cd2FeCyanide6:7H2O = 6Cyanide- + 2Cd+2 + Fe+2 + 7H2O
-        log_k   -62.9824
-        delta_h -0      kcal
+        Cd2FeCyanide6:7H2O = 6 Cyanide- + 2 Cd+2 + Fe+2 + 7 H2O
+        log_k -62.9824
+        delta_h -0 kcal
 CrCyanide
         CrCyanide = Cyanide- + Cr+2 + e-
-        log_k   23.888
-        delta_h -0      kcal
+        log_k 23.888
+        delta_h -0 kcal
 Cr2Cyanide
-        Cr2Cyanide = Cyanide- + 2Cr+2 + 3e-
-        log_k   56.645
-        delta_h -0      kcal
+        Cr2Cyanide = Cyanide- + 2 Cr+2 + 3 e-
+        log_k 56.645
+        delta_h -0 kcal
 CuCyanide
         CuCyanide = Cyanide- + Cu+
-        log_k   -19.4974
-        delta_h 30.2    kcal
+        log_k -19.4974
+        delta_h 30.2 kcal
 Cu2FeCyanide6
-        Cu2FeCyanide6 = 6Cyanide- + 2Cu+2 + Fe+2
-        log_k   -61.4168
-        delta_h -0      kcal
+        Cu2FeCyanide6 = 6 Cyanide- + 2 Cu+2 + Fe+2
+        log_k -61.4168
+        delta_h -0 kcal
 CyanideI
-        CyanideI + 2e- = Cyanide- + I-
-        log_k   11.3114
+        CyanideI + 2 e- = Cyanide- + I-
+        log_k 11.3114
         delta_h -17.309 kcal
 K12Ni8(FeCyanide6)7
-        K12Ni8(FeCyanide6)7 = 42Cyanide- + 12K+ + 8Ni+2 + 7Fe+2
-        log_k   -431.09
-        delta_h -0      kcal
+        K12Ni8(FeCyanide6)7 = 42 Cyanide- + 12 K+ + 8 Ni+2 + 7 Fe+2
+        log_k -431.09
+        delta_h -0 kcal
 KCyanide(I)
         KCyanide = Cyanide- + K+
-        log_k   1.4403
-        delta_h 2.74    kcal
+        log_k 1.4403
+        delta_h 2.74 kcal
 K2CdFeCyanide6
-        K2CdFeCyanide6 = 6Cyanide- + 2K+ + Cd+2 + Fe+2
-        log_k   -63.0279
-        delta_h -0      kcal
+        K2CdFeCyanide6 = 6 Cyanide- + 2 K+ + Cd+2 + Fe+2
+        log_k -63.0279
+        delta_h -0 kcal
 K4Ni4(FeCyanide6)3
-        K4Ni4(FeCyanide6)3 = 18Cyanide- + 4K+ + 4Ni+2 + 3Fe+2
-        log_k   -183.547
-        delta_h -0      kcal
+        K4Ni4(FeCyanide6)3 = 18 Cyanide- + 4 K+ + 4 Ni+2 + 3 Fe+2
+        log_k -183.547
+        delta_h -0 kcal
 K4FeCyanide6
-        K4FeCyanide6 = 6Cyanide- + 4K+ + Fe+2
-        log_k   -48.8241
-        delta_h 95.62   kcal
+        K4FeCyanide6 = 6 Cyanide- + 4 K+ + Fe+2
+        log_k -48.8241
+        delta_h 95.62 kcal
 K2Mn3(FeCyanide6)2
-        K2Mn3(FeCyanide6)2 = 12Cyanide- + 2K+ + 3Mn+2 + 2Fe+2
-        log_k   -121.001
-        delta_h -0      kcal
+        K2Mn3(FeCyanide6)2 = 12 Cyanide- + 2 K+ + 3 Mn+2 + 2 Fe+2
+        log_k -121.001
+        delta_h -0 kcal
 K2Ni3(FeCyanide6)2
-        K2Ni3(FeCyanide6)2 = 12Cyanide- + 2K+ + 3Ni+2 + 2Fe+2
-        log_k   -123.127
-        delta_h -0      kcal
+        K2Ni3(FeCyanide6)2 = 12 Cyanide- + 2 K+ + 3 Ni+2 + 2 Fe+2
+        log_k -123.127
+        delta_h -0 kcal
 K4FeCyanide6:3H2O
-        K4FeCyanide6:3H2O = 6Cyanide- + 4K+ + Fe+2 + 3H2O
-        log_k   -49.5424
-        delta_h 99.175  kcal
+        K4FeCyanide6:3H2O = 6 Cyanide- + 4 K+ + Fe+2 + 3 H2O
+        log_k -49.5424
+        delta_h 99.175 kcal
 K12Cd8(FeCyanide6)7
-        K12Cd8(FeCyanide6)7 = 42Cyanide- + 12K+ + 8Cd+2 + 7Fe+2
-        log_k   -441.985
-        delta_h -0      kcal
+        K12Cd8(FeCyanide6)7 = 42 Cyanide- + 12 K+ + 8 Cd+2 + 7 Fe+2
+        log_k -441.985
+        delta_h -0 kcal
 KZn1.5FeCyanide6
-        KZn1.5FeCyanide6 = 6Cyanide- + K+ + 1.5Zn+2 + Fe+2
-        log_k   -66.8086
-        delta_h -0      kcal
+        KZn1.5FeCyanide6 = 6 Cyanide- + K+ + 1.5 Zn+2 + Fe+2
+        log_k -66.8086
+        delta_h -0 kcal
 K3FeCyanide6
-        K3FeCyanide6 = 6Cyanide- + 3K+ + Fe+3
-        log_k   -54.644
-        delta_h 83.29   kcal
+        K3FeCyanide6 = 6 Cyanide- + 3 K+ + Fe+3
+        log_k -54.644
+        delta_h 83.29 kcal
 K8Mn6(FeCyanide6)5
-        K8Mn6(FeCyanide6)5 = 30Cyanide- + 8K+ + 6Mn+2 + 5Fe+2
-        log_k   -293.685
-        delta_h -0      kcal
+        K8Mn6(FeCyanide6)5 = 30 Cyanide- + 8 K+ + 6 Mn+2 + 5 Fe+2
+        log_k -293.685
+        delta_h -0 kcal
 K2Cu2FeCyanide6
-        K2Cu2FeCyanide6 = 6Cyanide- + 2K+ + 2Cu+ + Fe+2
-        log_k   -72.5142
-        delta_h -0      kcal
+        K2Cu2FeCyanide6 = 6 Cyanide- + 2 K+ + 2 Cu+ + Fe+2
+        log_k -72.5142
+        delta_h -0 kcal
 Mn2FeCyanide6
-        Mn2FeCyanide6 = 6Cyanide- + 2Mn+2 + Fe+2
-        log_k   -59.0272
-        delta_h -0      kcal
+        Mn2FeCyanide6 = 6 Cyanide- + 2 Mn+2 + Fe+2
+        log_k -59.0272
+        delta_h -0 kcal
 NaCyanide
         NaCyanide = Cyanide- + Na+
-        log_k   2.2869
-        delta_h -0.52   kcal
+        log_k 2.2869
+        delta_h -0.52 kcal
 Pb2FeCyanide6:3H2O
-        Pb2FeCyanide6:3H2O = 6Cyanide- + 2Pb+2 + Fe+2 + 3H2O
-        log_k   -63.6011
-        delta_h -0      kcal
+        Pb2FeCyanide6:3H2O = 6 Cyanide- + 2 Pb+2 + Fe+2 + 3 H2O
+        log_k -63.6011
+        delta_h -0 kcal
 Tl4FeCyanide6:2H2O
-        Tl4FeCyanide6:2H2O = 6Cyanide- + 4Tl+ + Fe+2 + 2H2O
-        log_k   -56.9162
-        delta_h -0      kcal
+        Tl4FeCyanide6:2H2O = 6 Cyanide- + 4 Tl+ + Fe+2 + 2 H2O
+        log_k -56.9162
+        delta_h -0 kcal
 Zn2FeCyanide6:2H2O
-        Zn2FeCyanide6:2H2O = 6Cyanide- + 2Zn+2 + Fe+2 + 2H2O
-        log_k   -61.2321
-        delta_h -0      kcal
+        Zn2FeCyanide6:2H2O = 6 Cyanide- + 2 Zn+2 + Fe+2 + 2 H2O
+        log_k -61.2321
+        delta_h -0 kcal
 AgCyanate
         AgCyanate = Cyanate- + Ag+
-        log_k   -6.6159
-        delta_h 13.175  kcal
+        log_k -6.6159
+        delta_h 13.175 kcal
 Ag4Fe(Cyanide)6
-        Ag4Fe(Cyanide)6 = 6Cyanide- + 4Ag+ + Fe+2
-        log_k   -193.914
-        delta_h 260.91  kcal
+        Ag4Fe(Cyanide)6 = 6 Cyanide- + 4 Ag+ + Fe+2
+        log_k -193.914
+        delta_h 260.91 kcal
 Cd2Fe(Cyanide)6
-        Cd2Fe(Cyanide)6 = 6Cyanide- + 2Cd+2 + Fe+2
-        log_k   -28.2243
-        delta_h -0      kcal
+        Cd2Fe(Cyanide)6 = 6 Cyanide- + 2 Cd+2 + Fe+2
+        log_k -28.2243
+        delta_h -0 kcal
 Hg(Cyanide)2
-        Hg(Cyanide)2 + 2H2O = Hg(OH)2 + 2Cyanide- + 2H+
-        log_k   -45.3791
-        delta_h 60.73   kcal
+        Hg(Cyanide)2 + 2 H2O = Hg(OH)2 + 2 Cyanide- + 2 H+
+        log_k -45.3791
+        delta_h 60.73 kcal
 Pb2Fe(Cyanide)6
-        Pb2Fe(Cyanide)6 = 6Cyanide- + 2Pb+2 + Fe+2
-        log_k   -27.5895
-        delta_h -0      kcal
+        Pb2Fe(Cyanide)6 = 6 Cyanide- + 2 Pb+2 + Fe+2
+        log_k -27.5895
+        delta_h -0 kcal
 Zn2Fe(Cyanide)6
-        Zn2Fe(Cyanide)6 = 6Cyanide- + 2Zn+2 + Fe+2
-        log_k   -29.9263
-        delta_h -0      kcal
+        Zn2Fe(Cyanide)6 = 6 Cyanide- + 2 Zn+2 + Fe+2
+        log_k -29.9263
+        delta_h -0 kcal
 CH4(g)
-        CH4 + 3H2O = CO3-2 + 8e- + 10H+
-        log_k   -40.1
-        delta_h 61      kcal
+        CH4 + 3 H2O = CO3-2 + 8 e- + 10 H+
+        log_k -40.1
+        delta_h 61 kcal
 CO2(g)
-        CO2 + H2O = CO3-2 + 2H+
-        log_k   -18.16
-        delta_h 0.53    kcal
+        CO2 + H2O = CO3-2 + 2 H+
+        log_k -18.16
+        delta_h 0.53 kcal
 O2(g)
-        O2 + 4H+ + 4e- = 2H2O
-        log_k   83.12
+        O2 + 4 H+ + 4 e- = 2 H2O
+        log_k 83.12
         delta_h -133.83 kcal
 Hg(g)
-        Hg = 0.5Hg2+2 + e-
-        log_k   -7.8708
-        delta_h 5.265   kcal
+        Hg = 0.5 Hg2+2 + e-
+        log_k -7.8708
+        delta_h 5.265 kcal
 Hg2(g)
-        Hg2 = Hg2+2 + 2e-
-        log_k   -14.963
-        delta_h 13.87   kcal
+        Hg2 = Hg2+2 + 2 e-
+        log_k -14.963
+        delta_h 13.87 kcal
 Hg(CH3)2(g)
-        Hg(CH3)2 + 8H2O = Hg(OH)2 + 2CO3-2 + 16e- + 20H+
-        log_k   -73.724
-        delta_h 115.4   kcal
+        Hg(CH3)2 + 8 H2O = Hg(OH)2 + 2 CO3-2 + 16 e- + 20 H+
+        log_k -73.724
+        delta_h 115.4 kcal
 HgBr(g)
-        HgBr = 0.5Hg2+2 + Br-
-        log_k   16.79
+        HgBr = 0.5 Hg2+2 + Br-
+        log_k 16.79
         delta_h -34.004 kcal
 HgCl(g)
-        HgCl = 0.5Hg2+2 + Cl-
-        log_k   20.5
+        HgCl = 0.5 Hg2+2 + Cl-
+        log_k 20.5
         delta_h -40.098 kcal
 HgF(g)
-        HgF = 0.5Hg2+2 + F-
-        log_k   32.72
+        HgF = 0.5 Hg2+2 + F-
+        log_k 32.72
         delta_h -60.916 kcal
 HgI(g)
-        HgI = 0.5Hg2+2 + I-
-        log_k   11.15
+        HgI = 0.5 Hg2+2 + I-
+        log_k 11.15
         delta_h -25.264 kcal
 HgBr2(g)
-        HgBr2 + 2H2O = Hg(OH)2 + 2Br- + 2H+
-        log_k   -18.47
-        delta_h 14.35   kcal
+        HgBr2 + 2 H2O = Hg(OH)2 + 2 Br- + 2 H+
+        log_k -18.47
+        delta_h 14.35 kcal
 HgF2(g)
-        HgF2 + 2H2O = Hg(OH)2 + 2F- + 2H+
-        log_k   0.38
-        delta_h -0      kcal
+        HgF2 + 2 H2O = Hg(OH)2 + 2 F- + 2 H+
+        log_k 0.38
+        delta_h -0 kcal
 HgI2(g)
-        HgI2 + 2H2O = Hg(OH)2 + 2I- + 2H+
-        log_k   -27.28
-        delta_h 28.63   kcal
+        HgI2 + 2 H2O = Hg(OH)2 + 2 I- + 2 H+
+        log_k -27.28
+        delta_h 28.63 kcal
 SURFACE_MASTER_SPECIES
-        Hfo_s  Hfo_sOH
-        Hfo_w  Hfo_wOH
+        Hfo_s Hfo_sOH
+        Hfo_w Hfo_wOH
 SURFACE_SPECIES
-Hfo_wOH = Hfo_wOH 
-        log_k 0.0
-Hfo_sOH = Hfo_sOH 
-        log_k 0.0
-Hfo_wOH = Hfo_wO- + H+ 
-        log_k   -8.93
-Hfo_wOH + H+  = Hfo_wOH2+
-        log_k   7.29
-Hfo_sOH = Hfo_sO- + H+ 
-        log_k   -8.93
-Hfo_sOH + H+  = Hfo_sOH2+
-        log_k   7.29
-Hfo_wOH  + Zn+2 = Hfo_wOZn+ + H+
-        log_k   -1.99
-Hfo_sOH  + Zn+2 = Hfo_sOZn+ + H+
-        log_k   0.97
-Hfo_wOH  + Cd+2 = Hfo_wOCd+ + H+
-        log_k   -2.9
-Hfo_sOH  + Cd+2 = Hfo_sOCd+ + H+
-        log_k   0.43
-Hfo_sOH  + Cu+2 = Hfo_sOCu+ + H+
-        log_k   2.85
-Hfo_wOH  + Cu+2 = Hfo_wOCu+ + H+
-        log_k   0.6
-Hfo_sOH  + Be+2 = Hfo_sOBe+ + H+
-        log_k   1.898
-Hfo_wOH  + Be+2 = Hfo_wOBe+ + H+
-        log_k   -0.8626
-Hfo_sOH  + Ni+2 = Hfo_sONi+ + H+
-        log_k   0.15
-Hfo_wOH  + Ni+2 = Hfo_wONi+ + H+
-        log_k   -2.5
-Hfo_sOH  + Pb+2 = Hfo_sOPb+ + H+
-        log_k   4.71
-Hfo_wOH  + Pb+2 = Hfo_wOPb+ + H+
-        log_k   0.3
-Hfo_wOH  + Ca+2 = Hfo_wOCa+ + H+
-        log_k   -5.85
+Hfo_wOH = Hfo_wOH
+        log_k 0
+Hfo_sOH = Hfo_sOH
+        log_k 0
+Hfo_wOH = Hfo_wO- + H+
+        log_k -8.93
+Hfo_wOH + H+ = Hfo_wOH2+
+        log_k 7.29
+Hfo_sOH = Hfo_sO- + H+
+        log_k -8.93
+Hfo_sOH + H+ = Hfo_sOH2+
+        log_k 7.29
+Hfo_wOH + Zn+2 = Hfo_wOZn+ + H+
+        log_k -1.99
+Hfo_sOH + Zn+2 = Hfo_sOZn+ + H+
+        log_k 0.97
+Hfo_wOH + Cd+2 = Hfo_wOCd+ + H+
+        log_k -2.9
+Hfo_sOH + Cd+2 = Hfo_sOCd+ + H+
+        log_k 0.43
+Hfo_sOH + Cu+2 = Hfo_sOCu+ + H+
+        log_k 2.85
+Hfo_wOH + Cu+2 = Hfo_wOCu+ + H+
+        log_k 0.6
+Hfo_sOH + Be+2 = Hfo_sOBe+ + H+
+        log_k 1.898
+Hfo_wOH + Be+2 = Hfo_wOBe+ + H+
+        log_k -0.8626
+Hfo_sOH + Ni+2 = Hfo_sONi+ + H+
+        log_k 0.15
+Hfo_wOH + Ni+2 = Hfo_wONi+ + H+
+        log_k -2.5
+Hfo_sOH + Pb+2 = Hfo_sOPb+ + H+
+        log_k 4.71
+Hfo_wOH + Pb+2 = Hfo_wOPb+ + H+
+        log_k 0.3
+Hfo_wOH + Ca+2 = Hfo_wOCa+ + H+
+        log_k -5.85
 Hfo_sOH + Ca+2 = Hfo_sOHCa+2
-        log_k   4.97
+        log_k 4.97
 Hfo_sOH + Ba+2 = Hfo_sOHBa+2
-        log_k   5.46
+        log_k 5.46
 Hfo_wOH + Ba+2 = Hfo_wOBa+ + H+
-        log_k   -7.2
-Hfo_sOH + H+ + SO4-2 = Hfo_sSO4-  + H2O
-        log_k   7.78
-Hfo_wOH + H+ + SO4-2 = Hfo_wSO4-  + H2O
-        log_k   7.78
+        log_k -7.2
+Hfo_sOH + H+ + SO4-2 = Hfo_sSO4- + H2O
+        log_k 7.78
+Hfo_wOH + H+ + SO4-2 = Hfo_wSO4- + H2O
+        log_k 7.78
 Hfo_sOH + SO4-2 = Hfo_sOHSO4-2
-        log_k   0.79
+        log_k 0.79
 Hfo_wOH + SO4-2 = Hfo_wOHSO4-2
-        log_k   0.79
-Hfo_sOH + PO4-3 + 3H+ = Hfo_sH2PO4 + H2O
-        log_k   31.29
-Hfo_wOH + PO4-3 + 3H+ = Hfo_wH2PO4 + H2O
-        log_k   31.29
-Hfo_sOH + PO4-3 + 2H+ = Hfo_sHPO4-  + H2O
-        log_k   25.39
-Hfo_wOH + PO4-3 + 2H+ = Hfo_wHPO4-  + H2O
-        log_k   25.39
+        log_k 0.79
+Hfo_sOH + PO4-3 + 3 H+ = Hfo_sH2PO4 + H2O
+        log_k 31.29
+Hfo_wOH + PO4-3 + 3 H+ = Hfo_wH2PO4 + H2O
+        log_k 31.29
+Hfo_sOH + PO4-3 + 2 H+ = Hfo_sHPO4- + H2O
+        log_k 25.39
+Hfo_wOH + PO4-3 + 2 H+ = Hfo_wHPO4- + H2O
+        log_k 25.39
 Hfo_sOH + PO4-3 + H+ = Hfo_sPO4-2 + H2O
-        log_k   17.72
+        log_k 17.72
 Hfo_wOH + PO4-3 + H+ = Hfo_wPO4-2 + H2O
-        log_k   17.72
+        log_k 17.72
 Hfo_sOH + H3AsO3 = Hfo_sH2AsO3 + H2O
-        log_k   5.41
+        log_k 5.41
 Hfo_wOH + H3AsO3 = Hfo_wH2AsO3 + H2O
-        log_k   5.41
+        log_k 5.41
 Hfo_sOH + H3AsO4 = Hfo_sH2AsO4 + H2O
-        log_k   8.67
+        log_k 8.67
 Hfo_wOH + H3AsO4 = Hfo_wH2AsO4 + H2O
-        log_k   8.67
-Hfo_sOH + H3AsO4 = Hfo_sHAsO4- + H2O + H+ 
-        log_k   2.99
-Hfo_wOH + H3AsO4 = Hfo_wHAsO4- + H2O + H+  
-        log_k   2.99
-Hfo_sOH + H3AsO4 = Hfo_sAsO4-2 + H2O + 2H+ 
-        log_k   -4.7
-Hfo_wOH + H3AsO4 = Hfo_wAsO4-2 + H2O + 2H+ 
-        log_k   -4.7
-Hfo_sOH + H3AsO4 = Hfo_sOHAsO4-3 + 3H+
-        log_k   -10.15
-Hfo_wOH + H3AsO4 = Hfo_wOHAsO4-3 + 3H+
-        log_k   -10.15
+        log_k 8.67
+Hfo_sOH + H3AsO4 = Hfo_sHAsO4- + H2O + H+
+        log_k 2.99
+Hfo_wOH + H3AsO4 = Hfo_wHAsO4- + H2O + H+
+        log_k 2.99
+Hfo_sOH + H3AsO4 = Hfo_sAsO4-2 + H2O + 2 H+
+        log_k -4.7
+Hfo_wOH + H3AsO4 = Hfo_wAsO4-2 + H2O + 2 H+
+        log_k -4.7
+Hfo_sOH + H3AsO4 = Hfo_sOHAsO4-3 + 3 H+
+        log_k -10.15
+Hfo_wOH + H3AsO4 = Hfo_wOHAsO4-3 + 3 H+
+        log_k -10.15
 Hfo_sOH + H3BO3 = Hfo_sH2BO3 + H2O
-        log_k   0.62
+        log_k 0.62
 Hfo_wOH + H3BO3 = Hfo_wH2BO3 + H2O
-        log_k   0.62
+        log_k 0.62
 END
 
diff --git a/minteq.v4.dat b/minteq.v4.dat
index 48f51bca..3e81fd8f 100644
--- a/minteq.v4.dat
+++ b/minteq.v4.dat
@@ -1,127 +1,131 @@
+# File 1 = C:\GitPrograms\phreeqc3-1\database\minteq.v4.dat, 15/03/2024  15:27, 13208 lines, 399299 bytes, md5=fa307060a8f8affd6f41cb15d2225ff6
+# Created 17 May 2024 14:30:41
+# c:\3rdParty\lsp\lsp.exe  -f2 -k="asis" -ts "minteq.v4.dat"
+
 #  $Id: minteq.v4.dat 11091 2016-04-21 15:20:05Z dlpark $
 SOLUTION_MASTER_SPECIES
-Alkalinity	CO3-2		2.0     HCO3    61.0173
-E		e-		0	0	0
-O		H2O		0	O	16.00
-O(-2)		H2O		0	O
-O(0)		O2		0	O
-Ag		Ag+		0.0	Ag	107.868
-Al		Al+3		0.0	Al	26.9815
-As		H3AsO4		-1.0	As	74.9216
-As(3)		H3AsO3		0.0	As
-As(5)		H3AsO4		-1.0	As
-B		H3BO3		0.0	B	10.81
-Ba		Ba+2		0.0	Ba	137.33
-Be		Be+2		0.0	Be	9.0122
-Br		Br-		0.0	Br	79.904
-C		CO3-2		2.0	CO3	12.0111
-C(4)		CO3-2		2.0	CO3	12.0111
-Cyanide		Cyanide-	1.0	Cyanide	26.0177
-Dom_a		Dom_a		0.0	C	12.0111
-Dom_b		Dom_b		0.0	C	12.0111
-Dom_c		Dom_c		0.0	C	12.0111
-Ca		Ca+2		0.0	Ca	40.078
-Cd		Cd+2		0.0	Cd	112.41
-Cl		Cl-		0.0	Cl	35.453
-Co		Co+3		-1.0	Co	58.9332
-Co(2)		Co+2		0.0	Co
-Co(3)		Co+3		-1.0	Co
-Cr		CrO4-2		1.0	Cr	51.996
-Cr(2)		Cr+2		0.0	Cr
-Cr(3)		Cr(OH)2+	0.0	Cr
-Cr(6)		CrO4-2		1.0	Cr
-Cu		Cu+2		0.0	Cu	63.546
-Cu(1)		Cu+		0.0	Cu
-Cu(2)		Cu+2		0.0	Cu
-F		F-		0.0	F	18.9984
-Fe		Fe+3		-2.0	Fe	55.847
-Fe(2)		Fe+2		0.0	Fe
-Fe(3)		Fe+3		-2.0	Fe
-H		H+		-1.0	H	1.0079
-H(0)		H2		0	H
-H(1)		H+		-1.0	H
-Hg		Hg(OH)2		0.0	Hg	200.59
-Hg(0)           Hg		0.0	Hg
-Hg(1)		Hg2+2		0.0	Hg
-Hg(2)		Hg(OH)2		0.0	Hg
-I		I-		0.0	I	126.904
-K		K+		0.0	K	39.0983
-Li		Li+		0.0	Li	6.941
-Mg		Mg+2		0.0	Mg	24.305
-Mn		Mn+3		0.0	Mn	54.938
-Mn(2)		Mn+2		0.0	Mn
-Mn(3)		Mn+3		0.0	Mn
-Mn(6)		MnO4-2		0.0	Mn
-Mn(7)		MnO4-		0.0	Mn
-Mo		MoO4-2		0.0	Mo	95.94
-N		NO3-		0.0	N	14.0067
-N(-3)		NH4+		0.0	N
-N(3)		NO2-		0.0	N
-N(5)		NO3-		0.0	N
-Na		Na+		0.0	Na	22.9898
-Ni		Ni+2		0.0	Ni	58.69
-P		PO4-3		2.0	P	30.9738
-Pb		Pb+2		0.0	Pb	207.2
-S		SO4-2		0.0	SO4	32.066
-S(-2)		HS-		1.0	S
+Alkalinity CO3-2 2 HCO3 61.0173
+E e- 1 0 0
+O H2O 0 O 16
+O(-2) H2O 0 O
+O(0) O2 0 O
+Ag Ag+ 0 Ag 107.868
+Al Al+3 0 Al 26.9815
+As H3AsO4 -1 As 74.9216
+As(3) H3AsO3 0 As
+As(5) H3AsO4 -1 As
+B H3BO3 0 B 10.81
+Ba Ba+2 0 Ba 137.33
+Be Be+2 0 Be 9.0122
+Br Br- 0 Br 79.904
+C CO3-2 2 CO3 12.0111
+C(4) CO3-2 2 CO3 12.0111
+Cyanide Cyanide- 1 Cyanide 26.0177
+Dom_a Dom_a 0 C 12.0111
+Dom_b Dom_b 0 C 12.0111
+Dom_c Dom_c 0 C 12.0111
+Ca Ca+2 0 Ca 40.078
+Cd Cd+2 0 Cd 112.41
+Cl Cl- 0 Cl 35.453
+Co Co+3 -1 Co 58.9332
+Co(2) Co+2 0 Co
+Co(3) Co+3 -1 Co
+Cr CrO4-2 1 Cr 51.996
+Cr(2) Cr+2 0 Cr
+Cr(3) Cr(OH)2+ 0 Cr
+Cr(6) CrO4-2 1 Cr
+Cu Cu+2 0 Cu 63.546
+Cu(1) Cu+ 0 Cu
+Cu(2) Cu+2 0 Cu
+F F- 0 F 18.9984
+Fe Fe+3 -2 Fe 55.847
+Fe(2) Fe+2 0 Fe
+Fe(3) Fe+3 -2 Fe
+H H+ -1 H 1.0079
+H(0) H2 0 H
+H(1) H+ -1 H
+Hg Hg(OH)2 0 Hg 200.59
+Hg(0) Hg 0 Hg
+Hg(1) Hg2+2 0 Hg
+Hg(2) Hg(OH)2 0 Hg
+I I- 0 I 126.904
+K K+ 0 K 39.0983
+Li Li+ 0 Li 6.941
+Mg Mg+2 0 Mg 24.305
+Mn Mn+3 0 Mn 54.938
+Mn(2) Mn+2 0 Mn
+Mn(3) Mn+3 0 Mn
+Mn(6) MnO4-2 0 Mn
+Mn(7) MnO4- 0 Mn
+Mo MoO4-2 0 Mo 95.94
+N NO3- 0 N 14.0067
+N(-3) NH4+ 0 N
+N(3) NO2- 0 N
+N(5) NO3- 0 N
+Na Na+ 0 Na 22.9898
+Ni Ni+2 0 Ni 58.69
+P PO4-3 2 P 30.9738
+Pb Pb+2 0 Pb 207.2
+S SO4-2 0 SO4 32.066
+S(-2) HS- 1 S
 #S(0)		S		0.0	S
-S(6)		SO4-2		0.0	SO4
-Sb		Sb(OH)6-	0.0	Sb	121.75
-Sb(3)		Sb(OH)3		0.0	Sb
-Sb(5)		Sb(OH)6-	0.0	Sb
-Se		SeO4-2		0.0	Se	78.96
-Se(-2)		HSe-		0.0	Se
-Se(4)		HSeO3-		0.0	Se
-Se(6)		SeO4-2		0.0	Se
-Si		H4SiO4		0.0	SiO2	28.0843
-Sn		Sn(OH)6-2	0.0	Sn	118.71
-Sn(2)		Sn(OH)2		0.0	Sn
-Sn(4)		Sn(OH)6-2	0.0	Sn
-Sr		Sr+2		0.0	Sr	87.62
-Tl		Tl(OH)3		0.0	Tl	204.383
-Tl(1)		Tl+		0.0	Tl
-Tl(3)		Tl(OH)3		0.0	Tl
-U		UO2+2		0.0	U	238.029
-U(3)		U+3		0.0	U
-U(4)		U+4		-4.0	U
-U(5)		UO2+		0.0	U
-U(6)		UO2+2		0.0	U
-V		VO2+		-2.0	V	50.94
-V(2)		V+2		0.0	V
-V(3)		V+3		-3.0	V
-V(4)		VO+2		0.0	V
-V(5)		VO2+		-2.0	V
-Zn		Zn+2		0.0	Zn	65.39
-Benzoate	Benzoate-	0.0	121.116	121.116
-Phenylacetate	Phenylacetate-	0.0	135.142	135.142
-Isophthalate	Isophthalate-2	0.0	164.117	164.117
-Diethylamine	Diethylamine	1.0	73.138	73.138
-Butylamine	Butylamine	1.0	73.138	73.138
-Methylamine	Methylamine	1.0	31.057	31.057
-Dimethylamine	Dimethylamine	1.0	45.084	45.084
-Hexylamine	Hexylamine	1.0	101.192	101.192
-Ethylenediamine	Ethylenediamine	2.0	60.099	60.099
-Propylamine	Propylamine	1.0	59.111	59.111
-Isopropylamine	Isopropylamine	1.0	59.111	59.111
-Trimethylamine	Trimethylamine	1.0	59.111	59.111
-Citrate		Citrate-3	2.0	189.102	189.102
-Nta		Nta-3		1.0	188.117	188.117
-Edta		Edta-4		2.0	288.214	288.214
-Propionate	Propionate-	1.0	73.072	73.072
-Butyrate	Butyrate-	1.0	87.098	87.098
-Isobutyrate	Isobutyrate-	1.0	87.098	87.098
-Two_picoline	Two_picoline	1.0	93.128	93.128
-Three_picoline	Three_picoline	1.0	93.128	93.128
-Four_picoline	Four_picoline	1.0	93.128	93.128
-Formate		Formate-	0.0	45.018	45.018
-Isovalerate	Isovalerate-	1.0	101.125	101.125
-Valerate	Valerate-	1.0	101.125	101.125
-Acetate		Acetate-	1.0	59.045	59.045
-Tartarate	Tartarate-2	0.0	148.072	148.072
-Glycine		Glycine-	1.0	74.059	74.059
-Salicylate	Salicylate-2	1.0	136.107	136.107
-Glutamate	Glutamate-2	1.0	145.115	145.115
-Phthalate	Phthalate-2	1.0	164.117	164.117
+S(6) SO4-2 0 SO4
+Sb Sb(OH)6- 0 Sb 121.75
+Sb(3) Sb(OH)3 0 Sb
+Sb(5) Sb(OH)6- 0 Sb
+Se SeO4-2 0 Se 78.96
+Se(-2) HSe- 0 Se
+Se(4) HSeO3- 0 Se
+Se(6) SeO4-2 0 Se
+Si H4SiO4 0 SiO2 28.0843
+Sn Sn(OH)6-2 0 Sn 118.71
+Sn(2) Sn(OH)2 0 Sn
+Sn(4) Sn(OH)6-2 0 Sn
+Sr Sr+2 0 Sr 87.62
+Tl Tl(OH)3 0 Tl 204.383
+Tl(1) Tl+ 0 Tl
+Tl(3) Tl(OH)3 0 Tl
+U UO2+2 0 U 238.029
+U(3) U+3 0 U
+U(4) U+4 -4 U
+U(5) UO2+ 0 U
+U(6) UO2+2 0 U
+V VO2+ -2 V 50.94
+V(2) V+2 0 V
+V(3) V+3 -3 V
+V(4) VO+2 0 V
+V(5) VO2+ -2 V
+Zn Zn+2 0 Zn 65.39
+Benzoate Benzoate- 0 121.116 121.116
+Phenylacetate Phenylacetate- 0 135.142 135.142
+Isophthalate Isophthalate-2 0 164.117 164.117
+Diethylamine Diethylamine 1 73.138 73.138
+Butylamine Butylamine 1 73.138 73.138
+Methylamine Methylamine 1 31.057 31.057
+Dimethylamine Dimethylamine 1 45.084 45.084
+Hexylamine Hexylamine 1 101.192 101.192
+Ethylenediamine Ethylenediamine 2 60.099 60.099
+Propylamine Propylamine 1 59.111 59.111
+Isopropylamine Isopropylamine 1 59.111 59.111
+Trimethylamine Trimethylamine 1 59.111 59.111
+Citrate Citrate-3 2 189.102 189.102
+Nta Nta-3 1 188.117 188.117
+Edta Edta-4 2 288.214 288.214
+Propionate Propionate- 1 73.072 73.072
+Butyrate Butyrate- 1 87.098 87.098
+Isobutyrate Isobutyrate- 1 87.098 87.098
+Two_picoline Two_picoline 1 93.128 93.128
+Three_picoline Three_picoline 1 93.128 93.128
+Four_picoline Four_picoline 1 93.128 93.128
+Formate Formate- 0 45.018 45.018
+Isovalerate Isovalerate- 1 101.125 101.125
+Valerate Valerate- 1 101.125 101.125
+Acetate Acetate- 1 59.045 59.045
+Tartarate Tartarate-2 0 148.072 148.072
+Glycine Glycine- 1 74.059 74.059
+Salicylate Salicylate-2 1 136.107 136.107
+Glutamate Glutamate-2 1 145.115 145.115
+Phthalate Phthalate-2 1 164.117 164.117
 SOLUTION_SPECIES
 e- = e-
 	log_k 0
@@ -143,7 +147,7 @@ Br- = Br-
 	log_k 0
 CO3-2 = CO3-2
 	log_k 0
-Cyanide- = Cyanide- 
+Cyanide- = Cyanide-
 	log_k 0
 Dom_a = Dom_a
 	log_k 0
@@ -275,12933 +279,12933 @@ Phthalate-2 = Phthalate-2
 	log_k 0
 SOLUTION_SPECIES
 Fe+3 + e- = Fe+2
-	log_k	13.032
-	delta_h	-42.7	kJ
-	-gamma	0	0
+	log_k 13.032
+	delta_h -42.7 kJ
+	-gamma 0 0
 		#                  Id:	2802810
-		#        log K source:	Bard85                        
-		#      Delta H source:	Bard85                        
-		#T and ionic strength:	          
-H3AsO4 + 2e- + 2H+ = H3AsO3 + H2O
-	log_k	18.898
-	delta_h	-125.6	kJ
-	-gamma	0	0
+		#        log K source:	Bard85
+		#      Delta H source:	Bard85
+		#T and ionic strength:	
+H3AsO4 + 2 e- + 2 H+ = H3AsO3 + H2O
+	log_k 18.898
+	delta_h -125.6 kJ
+	-gamma 0 0
 		#                  Id:	600610
-		#        log K source:	Bard85                        
-		#      Delta H source:	MTQ3.11                       
-		#T and ionic strength:	          
-Sb(OH)6- + 2e- + 3H+ = Sb(OH)3 + 3H2O
-	log_k	24.31
-	delta_h	0	kJ
-	-gamma	0	0
+		#        log K source:	Bard85
+		#      Delta H source:	MTQ3.11
+		#T and ionic strength:	
+Sb(OH)6- + 2 e- + 3 H+ = Sb(OH)3 + 3 H2O
+	log_k 24.31
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	7407410
-		#        log K source:	Bard85                        
-		#      Delta H source:	MTQ3.11                       
-		#T and ionic strength:	          
-UO2+2 + 3e- + 4H+ = U+3 + 2H2O
-	log_k	0.42
-	delta_h	-42	kJ
-	-gamma	0	0
+		#        log K source:	Bard85
+		#      Delta H source:	MTQ3.11
+		#T and ionic strength:	
+UO2+2 + 3 e- + 4 H+ = U+3 + 2 H2O
+	log_k 0.42
+	delta_h -42 kJ
+	-gamma 0 0
 		#                  Id:	8908930
-		#        log K source:	MTQ3.11                       
-		#      Delta H source:	MTQ3.11                       
-		#T and ionic strength:	          
-UO2+2 + 2e- + 4H+ = U+4 + 2H2O
-	log_k	9.216
-	delta_h	-144.1	kJ
-	-gamma	0	0
+		#        log K source:	MTQ3.11
+		#      Delta H source:	MTQ3.11
+		#T and ionic strength:	
+UO2+2 + 2 e- + 4 H+ = U+4 + 2 H2O
+	log_k 9.216
+	delta_h -144.1 kJ
+	-gamma 0 0
 		#                  Id:	8918930
-		#        log K source:	MTQ3.11                       
-		#      Delta H source:	MTQ3.11                       
-		#T and ionic strength:	          
+		#        log K source:	MTQ3.11
+		#      Delta H source:	MTQ3.11
+		#T and ionic strength:	
 UO2+2 + e- = UO2+
-	log_k	2.785
-	delta_h	-13.8	kJ
-	-gamma	0	0
+	log_k 2.785
+	delta_h -13.8 kJ
+	-gamma 0 0
 		#                  Id:	8928930
-		#        log K source:	MTQ3.11                       
-		#      Delta H source:	MTQ3.11                       
-		#T and ionic strength:	          
+		#        log K source:	MTQ3.11
+		#      Delta H source:	MTQ3.11
+		#T and ionic strength:	
 e- + Mn+3 = Mn+2
-	log_k	25.35
-	delta_h	-107.8	kJ
-	-gamma	0	0
+	log_k 25.35
+	delta_h -107.8 kJ
+	-gamma 0 0
 		#                  Id:	4704710
-		#        log K source:	Bard85                        
-		#      Delta H source:	MTQ3.11                       
-		#T and ionic strength:	          
+		#        log K source:	Bard85
+		#      Delta H source:	MTQ3.11
+		#T and ionic strength:	
 Co+3 + e- = Co+2
-	log_k	32.4
-	delta_h	0	kJ
-	-gamma	0	0
+	log_k 32.4
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	2002010
-		#        log K source:	Bard85                        
-		#      Delta H source:	MTQ3.11                       
-		#T and ionic strength:	          
+		#        log K source:	Bard85
+		#      Delta H source:	MTQ3.11
+		#T and ionic strength:	
 Cu+2 + e- = Cu+
-	log_k	2.69
-	delta_h	6.9	kJ
-	-gamma	0	0
+	log_k 2.69
+	delta_h 6.9 kJ
+	-gamma 0 0
 		#                  Id:	2302310
-		#        log K source:	Bard85                        
-		#      Delta H source:	MTQ3.11                       
-		#T and ionic strength:	          
+		#        log K source:	Bard85
+		#      Delta H source:	MTQ3.11
+		#T and ionic strength:	
 V+3 + e- = V+2
-	log_k	-4.31
-	delta_h	0	kJ
-	-gamma	0	0
+	log_k -4.31
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	9009010
-		#        log K source:	Bard85                        
-		#      Delta H source:	MTQ3.11                       
-		#T and ionic strength:	          
-VO+2 + e- + 2H+ = V+3 + H2O
-	log_k	5.696
-	delta_h	0	kJ
-	-gamma	0	0
+		#        log K source:	Bard85
+		#      Delta H source:	MTQ3.11
+		#T and ionic strength:	
+VO+2 + e- + 2 H+ = V+3 + H2O
+	log_k 5.696
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	9019020
-		#        log K source:	Bard85                        
-		#      Delta H source:	MTQ3.11                       
-		#T and ionic strength:	          
-VO2+ + e- + 2H+ = VO+2 + H2O
-	log_k	16.903
-	delta_h	-122.7	kJ
-	-gamma	0	0
+		#        log K source:	Bard85
+		#      Delta H source:	MTQ3.11
+		#T and ionic strength:	
+VO2+ + e- + 2 H+ = VO+2 + H2O
+	log_k 16.903
+	delta_h -122.7 kJ
+	-gamma 0 0
 		#                  Id:	9029030
-		#        log K source:	Bard85                        
-		#      Delta H source:	MTQ3.11                       
-		#T and ionic strength:	          
-SO4-2 + 9H+ + 8e- = HS- + 4H2O
-	log_k	33.66
-	delta_h	-60.14	kJ
-	-gamma	0	0
+		#        log K source:	Bard85
+		#      Delta H source:	MTQ3.11
+		#T and ionic strength:	
+SO4-2 + 9 H+ + 8 e- = HS- + 4 H2O
+	log_k 33.66
+	delta_h -60.14 kJ
+	-gamma 0 0
 		#                  Id:	7307320
-		#        log K source:	MTQ3.11                       
-		#      Delta H source:	MTQ3.11                       
-		#T and ionic strength:	          
-Sn(OH)6-2 + 2e- + 4H+ = Sn(OH)2 + 4H2O
-	log_k	19.2
-	delta_h	0	kJ
-	-gamma	0	0
+		#        log K source:	MTQ3.11
+		#      Delta H source:	MTQ3.11
+		#T and ionic strength:	
+Sn(OH)6-2 + 2 e- + 4 H+ = Sn(OH)2 + 4 H2O
+	log_k 19.2
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	7907910
-		#        log K source:	Bard85                        
-		#      Delta H source:	MTQ3.11                       
-		#T and ionic strength:	          
-Tl(OH)3 + 2e- + 3H+ = Tl+ + 3H2O
-	log_k	45.55
-	delta_h	0	kJ
-	-gamma	0	0
+		#        log K source:	Bard85
+		#      Delta H source:	MTQ3.11
+		#T and ionic strength:	
+Tl(OH)3 + 2 e- + 3 H+ = Tl+ + 3 H2O
+	log_k 45.55
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	8708710
-		#        log K source:	Bard85                        
-		#      Delta H source:	MTQ3.11                       
-		#T and ionic strength:	          
-HSeO3- + 6e- + 6H+ = HSe- + 3H2O
-	log_k	44.86
-	delta_h	0	kJ
-	-gamma	0	0
+		#        log K source:	Bard85
+		#      Delta H source:	MTQ3.11
+		#T and ionic strength:	
+HSeO3- + 6 e- + 6 H+ = HSe- + 3 H2O
+	log_k 44.86
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	7607610
-		#        log K source:	Bard85                        
-		#      Delta H source:	MTQ3.11                       
-		#T and ionic strength:	          
-SeO4-2 + 2e- + 3H+ = HSeO3- + H2O
-	log_k	36.308
-	delta_h	-201.2	kJ
-	-gamma	0	0
+		#        log K source:	Bard85
+		#      Delta H source:	MTQ3.11
+		#T and ionic strength:	
+SeO4-2 + 2 e- + 3 H+ = HSeO3- + H2O
+	log_k 36.308
+	delta_h -201.2 kJ
+	-gamma 0 0
 		#                  Id:	7617620
-		#        log K source:	Bard85                        
-		#      Delta H source:	MTQ3.11                       
-		#T and ionic strength:	          
-0.5Hg2+2 + e- = Hg
-	log_k	6.5667
-	delta_h	-45.735	kJ
-	-gamma	0	0
+		#        log K source:	Bard85
+		#      Delta H source:	MTQ3.11
+		#T and ionic strength:	
+0.5 Hg2+2 + e- = Hg
+	log_k 6.5667
+	delta_h -45.735 kJ
+	-gamma 0 0
 		#                  Id:	3600000
-		#        log K source:	NIST2.1.1                     
-		#      Delta H source:	NIST2.1.1                     
-		#T and ionic strength:	          
+		#        log K source:	NIST2.1.1
+		#      Delta H source:	NIST2.1.1
+		#T and ionic strength:	
 
-2Hg(OH)2 + 4H+ + 2e- = Hg2+2 + 4H2O
-	log_k	43.185
-	delta_h	-63.59	kJ
-	-gamma	0	0
+2 Hg(OH)2 + 4 H+ + 2 e- = Hg2+2 + 4 H2O
+	log_k 43.185
+	delta_h -63.59 kJ
+	-gamma 0 0
 		#                  Id:	3603610
-		#        log K source:	Bard85                        
-		#      Delta H source:	MTQ3.11                       
-		#T and ionic strength:	          
-Cr(OH)2+ + 2H+ + e- = Cr+2 + 2H2O
-	log_k	2.947
-	delta_h	6.36	kJ
-	-gamma	0	0
+		#        log K source:	Bard85
+		#      Delta H source:	MTQ3.11
+		#T and ionic strength:	
+Cr(OH)2+ + 2 H+ + e- = Cr+2 + 2 H2O
+	log_k 2.947
+	delta_h 6.36 kJ
+	-gamma 0 0
 		#                  Id:	2102110
-		#        log K source:	MTQ3.11                       
-		#      Delta H source:	MTQ3.11                       
-		#T and ionic strength:	          
-CrO4-2 + 6H+ + 3e- = Cr(OH)2+ + 2H2O
-	log_k	67.376
-	delta_h	-103	kJ
-	-gamma	0	0
+		#        log K source:	MTQ3.11
+		#      Delta H source:	MTQ3.11
+		#T and ionic strength:	
+CrO4-2 + 6 H+ + 3 e- = Cr(OH)2+ + 2 H2O
+	log_k 67.376
+	delta_h -103 kJ
+	-gamma 0 0
 		#                  Id:	2112120
-		#        log K source:	MTQ3.11                       
-		#      Delta H source:	MTQ3.11                       
-		#T and ionic strength:	          
+		#        log K source:	MTQ3.11
+		#      Delta H source:	MTQ3.11
+		#T and ionic strength:	
 
-2H2O =  O2 + 4H+ + 4e-  
+2 H2O = O2 + 4 H+ + 4 e-
 #   Adjusted for equation to aqueous species	
- 	log_k      -85.9951
-        -analytic   38.0229    7.99407E-03   -2.7655e+004  -1.4506e+001  199838.45
+ 	log_k -85.9951
+        -analytic 38.0229 7.99407E-3 -2.7655e+4 -1.4506e+1 199838.45
 
 2 H+ + 2 e- = H2
-        log_k           -3.15
+        log_k -3.15
         delta_h -1.759 kcal
 
 NO3- + 2 H+ + 2 e- = NO2- + H2O
-        log_k           28.570
-        delta_h -43.760 kcal
-        -gamma    3.0000    0.0000
+        log_k 28.57
+        delta_h -43.76 kcal
+        -gamma 3 0
 
 NO3- + 10 H+ + 8 e- = NH4+ + 3 H2O
-        log_k           119.077
-        delta_h -187.055        kcal
-        -gamma    2.5000    0.0000
+        log_k 119.077
+        delta_h -187.055 kcal
+        -gamma 2.5 0
 
-Mn+2 + 4H2O = MnO4- + 8H+ + 5e-
-	log_k	-127.794
-	delta_h	822.67	kJ
-	-gamma	3	0
+Mn+2 + 4 H2O = MnO4- + 8 H+ + 5 e-
+	log_k -127.794
+	delta_h 822.67 kJ
+	-gamma 3 0
 		#                  Id:	4700020
-		#        log K source:	NIST2.1.1                     
-		#      Delta H source:	NIST2.1.1                     
-		#T and ionic strength:	          
-Mn+2 + 4H2O = MnO4-2 + 8H+ + 4e-
-	log_k	-118.422
-	delta_h	711.07	kJ
-	-gamma	5	0
+		#        log K source:	NIST2.1.1
+		#      Delta H source:	NIST2.1.1
+		#T and ionic strength:	
+Mn+2 + 4 H2O = MnO4-2 + 8 H+ + 4 e-
+	log_k -118.422
+	delta_h 711.07 kJ
+	-gamma 5 0
 		#                  Id:	4700021
-		#        log K source:	NIST2.1.1                     
-		#      Delta H source:	NIST2.1.1                     
-		#T and ionic strength:	          
+		#        log K source:	NIST2.1.1
+		#      Delta H source:	NIST2.1.1
+		#T and ionic strength:	
 HS- = S-2 + H+
-	log_k	-17.3
-	delta_h	49.4	kJ
-	-gamma	5	0
+	log_k -17.3
+	delta_h 49.4 kJ
+	-gamma 5 0
 		#                  Id:	3307301
-		#        log K source:	LMa1987                       
-		#      Delta H source:	NIST2.1.1                     
+		#        log K source:	LMa1987
+		#      Delta H source:	NIST2.1.1
 		#T and ionic strength:	 0.00 25.0
 HSe- = Se-2 + H+
-	log_k	-15
-	delta_h	48.116	kJ
-	-gamma	0	0
+	log_k -15
+	delta_h 48.116 kJ
+	-gamma 0 0
 		#                  Id:	3307601
-		#        log K source:	SCD3.02 (1968 DKa)            
-		#      Delta H source:	MTQ3.11                       
+		#        log K source:	SCD3.02 (1968 DKa)
+		#      Delta H source:	MTQ3.11
 		#T and ionic strength:	 0.00 25.0
-Tl(OH)3 + 3H+ = Tl+3 + 3H2O
-	log_k	3.291
-	delta_h	0	kJ
-	-gamma	0	0
+Tl(OH)3 + 3 H+ = Tl+3 + 3 H2O
+	log_k 3.291
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	8713300
-		#        log K source:	NIST46.3                      
-		#      Delta H source:	MTQ3.11                       
+		#        log K source:	NIST46.3
+		#      Delta H source:	MTQ3.11
 		#T and ionic strength:	 0.00 25.0
-0.5Hg2+2 + e- = Hg
-	log_k	6.5667
-	delta_h	-45.735	kJ
-	-gamma	0	0
+0.5 Hg2+2 + e- = Hg
+	log_k 6.5667
+	delta_h -45.735 kJ
+	-gamma 0 0
 		#                  Id:	3600000
-		#        log K source:	NIST2.1.1                     
-		#      Delta H source:	NIST2.1.1                     
-		#T and ionic strength:	          
-Hg(OH)2 + 2H+ = Hg+2 + 2H2O
-	log_k	6.194
-	delta_h	-39.72	kJ
-	-gamma	0	0
+		#        log K source:	NIST2.1.1
+		#      Delta H source:	NIST2.1.1
+		#T and ionic strength:	
+Hg(OH)2 + 2 H+ = Hg+2 + 2 H2O
+	log_k 6.194
+	delta_h -39.72 kJ
+	-gamma 0 0
 		#                  Id:	3613300
-		#        log K source:	NIST46.3                      
-		#      Delta H source:	NIST46.3                      
+		#        log K source:	NIST46.3
+		#      Delta H source:	NIST46.3
 		#T and ionic strength:	 0.00 25.0
-Cr(OH)2+ + 2H+ = Cr+3 + 2H2O
-	log_k	9.5688
-	delta_h	-129.62	kJ
-	-gamma	0	0
+Cr(OH)2+ + 2 H+ = Cr+3 + 2 H2O
+	log_k 9.5688
+	delta_h -129.62 kJ
+	-gamma 0 0
 		#                  Id:	2113300
-		#        log K source:	NIST46.3                      
-		#      Delta H source:	NIST46.3                      
+		#        log K source:	NIST46.3
+		#      Delta H source:	NIST46.3
 		#T and ionic strength:	 0.10 20.0
 H2O = OH- + H+
-	log_k	-13.997
-	delta_h	55.81	kJ
-	-gamma	3.5	0
+	log_k -13.997
+	delta_h 55.81 kJ
+	-gamma 3.5 0
 		#                  Id:	3300020
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	NIST46.4                      
+		#        log K source:	NIST46.4
+		#      Delta H source:	NIST46.4
 		#T and ionic strength:	 0.00 25.0
-Sn(OH)2 + 2H+ = Sn+2 + 2H2O
-	log_k	7.094
-	delta_h	0	kJ
-	-gamma	0	0
+Sn(OH)2 + 2 H+ = Sn+2 + 2 H2O
+	log_k 7.094
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	7903301
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	MTQ3.11                       
+		#        log K source:	NIST46.4
+		#      Delta H source:	MTQ3.11
 		#T and ionic strength:	 0.00 25.0
 Sn(OH)2 + H+ = SnOH+ + H2O
-	log_k	3.697
-	delta_h	0	kJ
-	-gamma	0	0
+	log_k 3.697
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	7903302
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	MTQ3.11                       
+		#        log K source:	NIST46.4
+		#      Delta H source:	MTQ3.11
 		#T and ionic strength:	 0.00 25.0
 Sn(OH)2 + H2O = Sn(OH)3- + H+
-	log_k	-9.497
-	delta_h	0	kJ
-	-gamma	0	0
+	log_k -9.497
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	7903303
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	MTQ3.11                       
+		#        log K source:	NIST46.4
+		#      Delta H source:	MTQ3.11
 		#T and ionic strength:	 0.00 25.0
-2Sn(OH)2 + 2H+ = Sn2(OH)2+2 + 2H2O
-	log_k	9.394
-	delta_h	0	kJ
-	-gamma	0	0
+2 Sn(OH)2 + 2 H+ = Sn2(OH)2+2 + 2 H2O
+	log_k 9.394
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	7903304
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	MTQ3.11                       
+		#        log K source:	NIST46.4
+		#      Delta H source:	MTQ3.11
 		#T and ionic strength:	 0.00 25.0
-3Sn(OH)2 + 2H+ = Sn3(OH)4+2 + 2H2O
-	log_k	14.394
-	delta_h	0	kJ
-	-gamma	0	0
+3 Sn(OH)2 + 2 H+ = Sn3(OH)4+2 + 2 H2O
+	log_k 14.394
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	7903305
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	MTQ3.11                       
+		#        log K source:	NIST46.4
+		#      Delta H source:	MTQ3.11
 		#T and ionic strength:	 0.00 25.0
 Sn(OH)2 = HSnO2- + H+
-	log_k	-8.9347
-	delta_h	0	kJ
-	-gamma	0	0
+	log_k -8.9347
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	7903306
-		#        log K source:	Bard85                        
-		#      Delta H source:	MTQ3.11                       
-		#T and ionic strength:	          
-Sn(OH)6-2 + 6H+ = Sn+4 + 6H2O
-	log_k	21.2194
-	delta_h	0	kJ
-	-gamma	0	0
+		#        log K source:	Bard85
+		#      Delta H source:	MTQ3.11
+		#T and ionic strength:	
+Sn(OH)6-2 + 6 H+ = Sn+4 + 6 H2O
+	log_k 21.2194
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	7913301
-		#        log K source:	Bard85                        
-		#      Delta H source:	MTQ3.11                       
-		#T and ionic strength:	          
-Sn(OH)6-2 = SnO3-2 + 3H2O
-	log_k	-2.2099
-	delta_h	0	kJ
-	-gamma	0	0
+		#        log K source:	Bard85
+		#      Delta H source:	MTQ3.11
+		#T and ionic strength:	
+Sn(OH)6-2 = SnO3-2 + 3 H2O
+	log_k -2.2099
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	7913302
-		#        log K source:	Bard85                        
-		#      Delta H source:	MTQ3.11                       
-		#T and ionic strength:	          
+		#        log K source:	Bard85
+		#      Delta H source:	MTQ3.11
+		#T and ionic strength:	
 Pb+2 + H2O = PbOH+ + H+
-	log_k	-7.597
-	delta_h	0	kJ
-	-gamma	0	0
+	log_k -7.597
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	6003300
-		#        log K source:	NIST46.3                      
-		#      Delta H source:	MTQ3.11                       
+		#        log K source:	NIST46.3
+		#      Delta H source:	MTQ3.11
 		#T and ionic strength:	 0.00 25.0
-Pb+2 + 2H2O = Pb(OH)2 + 2H+
-	log_k	-17.094
-	delta_h	0	kJ
-	-gamma	0	0
+Pb+2 + 2 H2O = Pb(OH)2 + 2 H+
+	log_k -17.094
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	6003301
-		#        log K source:	NIST46.3                      
-		#      Delta H source:	MTQ3.11                       
+		#        log K source:	NIST46.3
+		#      Delta H source:	MTQ3.11
 		#T and ionic strength:	 0.00 25.0
-Pb+2 + 3H2O = Pb(OH)3- + 3H+
-	log_k	-28.091
-	delta_h	0	kJ
-	-gamma	0	0
+Pb+2 + 3 H2O = Pb(OH)3- + 3 H+
+	log_k -28.091
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	6003302
-		#        log K source:	NIST46.3                      
-		#      Delta H source:	MTQ3.11                       
+		#        log K source:	NIST46.3
+		#      Delta H source:	MTQ3.11
 		#T and ionic strength:	 0.00 25.0
-2Pb+2 + H2O = Pb2OH+3 + H+
-	log_k	-6.397
-	delta_h	0	kJ
-	-gamma	0	0
+2 Pb+2 + H2O = Pb2OH+3 + H+
+	log_k -6.397
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	6003303
-		#        log K source:	NIST46.3                      
-		#      Delta H source:	MTQ3.11                       
+		#        log K source:	NIST46.3
+		#      Delta H source:	MTQ3.11
 		#T and ionic strength:	 0.00 25.0
-3Pb+2 + 4H2O = Pb3(OH)4+2 + 4H+
-	log_k	-23.888
-	delta_h	115.24	kJ
-	-gamma	0	0
+3 Pb+2 + 4 H2O = Pb3(OH)4+2 + 4 H+
+	log_k -23.888
+	delta_h 115.24 kJ
+	-gamma 0 0
 		#                  Id:	6003304
-		#        log K source:	NIST46.3                      
-		#      Delta H source:	NIST46.3                      
+		#        log K source:	NIST46.3
+		#      Delta H source:	NIST46.3
 		#T and ionic strength:	 0.00 25.0
-Pb+2 + 4H2O = Pb(OH)4-2 + 4H+
-	log_k	-39.699
-	delta_h	0	kJ
-	-gamma	0	0
+Pb+2 + 4 H2O = Pb(OH)4-2 + 4 H+
+	log_k -39.699
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	6003305
-		#        log K source:	MTQ3.11                       
-		#      Delta H source:	MTQ3.11                       
-		#T and ionic strength:	          
-4Pb+2 + 4H2O = Pb4(OH)4+4 + 4H+
-	log_k	-19.988
-	delta_h	88.24	kJ
-	-gamma	0	0
+		#        log K source:	MTQ3.11
+		#      Delta H source:	MTQ3.11
+		#T and ionic strength:	
+4 Pb+2 + 4 H2O = Pb4(OH)4+4 + 4 H+
+	log_k -19.988
+	delta_h 88.24 kJ
+	-gamma 0 0
 		#                  Id:	6003306
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	NIST46.4                      
+		#        log K source:	NIST46.4
+		#      Delta H source:	NIST46.4
 		#T and ionic strength:	 0.00 25.0
 H3BO3 + F- = BF(OH)3-
-	log_k	-0.399
-	delta_h	7.7404	kJ
-	-gamma	2.5	0
+	log_k -0.399
+	delta_h 7.7404 kJ
+	-gamma 2.5 0
 		#                  Id:	902700
-		#        log K source:	MTQ3.11                       
-		#      Delta H source:	MTQ3.11                       
-		#T and ionic strength:	          
-H3BO3 + 2F- + H+ = BF2(OH)2- + H2O
-	log_k	7.63
-	delta_h	6.8408	kJ
-	-gamma	2.5	0
+		#        log K source:	MTQ3.11
+		#      Delta H source:	MTQ3.11
+		#T and ionic strength:	
+H3BO3 + 2 F- + H+ = BF2(OH)2- + H2O
+	log_k 7.63
+	delta_h 6.8408 kJ
+	-gamma 2.5 0
 		#                  Id:	902701
-		#        log K source:	MTQ3.11                       
-		#      Delta H source:	MTQ3.11                       
-		#T and ionic strength:	          
-H3BO3 + 3F- + 2H+ = BF3OH- + 2H2O
-	log_k	13.22
-	delta_h	-20.4897	kJ
-	-gamma	2.5	0
+		#        log K source:	MTQ3.11
+		#      Delta H source:	MTQ3.11
+		#T and ionic strength:	
+H3BO3 + 3 F- + 2 H+ = BF3OH- + 2 H2O
+	log_k 13.22
+	delta_h -20.4897 kJ
+	-gamma 2.5 0
 		#                  Id:	902702
-		#        log K source:	NIST2.1.1                     
-		#      Delta H source:	NIST2.1.1                     
-		#T and ionic strength:	          
+		#        log K source:	NIST2.1.1
+		#      Delta H source:	NIST2.1.1
+		#T and ionic strength:	
 Al+3 + H2O = AlOH+2 + H+
-	log_k	-4.997
-	delta_h	47.81	kJ
-	-gamma	5.4	0
+	log_k -4.997
+	delta_h 47.81 kJ
+	-gamma 5.4 0
 		#                  Id:	303300
-		#        log K source:	NIST46.3                      
-		#      Delta H source:	NIST46.3                      
+		#        log K source:	NIST46.3
+		#      Delta H source:	NIST46.3
 		#T and ionic strength:	 0.00 25.0
-Al+3 + 2H2O = Al(OH)2+ + 2H+
-	log_k	-10.094
-	delta_h	0	kJ
-	-gamma	5.4	0
+Al+3 + 2 H2O = Al(OH)2+ + 2 H+
+	log_k -10.094
+	delta_h 0 kJ
+	-gamma 5.4 0
 		#                  Id:	303301
-		#        log K source:	NIST46.3                      
-		#      Delta H source:	MTQ3.11                       
+		#        log K source:	NIST46.3
+		#      Delta H source:	MTQ3.11
 		#T and ionic strength:	 0.00 25.0
-Al+3 + 3H2O = Al(OH)3 + 3H+
-	log_k	-16.791
-	delta_h	0	kJ
-	-gamma	0	0
+Al+3 + 3 H2O = Al(OH)3 + 3 H+
+	log_k -16.791
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	303303
-		#        log K source:	NIST46.3                      
-		#      Delta H source:	MTQ3.11                       
+		#        log K source:	NIST46.3
+		#      Delta H source:	MTQ3.11
 		#T and ionic strength:	 0.00 25.0
-Al+3 + 4H2O = Al(OH)4- + 4H+
-	log_k	-22.688
-	delta_h	173.24	kJ
-	-gamma	4.5	0
+Al+3 + 4 H2O = Al(OH)4- + 4 H+
+	log_k -22.688
+	delta_h 173.24 kJ
+	-gamma 4.5 0
 		#                  Id:	303302
-		#        log K source:	NIST46.3                      
-		#      Delta H source:	NIST46.3                      
+		#        log K source:	NIST46.3
+		#      Delta H source:	NIST46.3
 		#T and ionic strength:	 0.00 25.0
 Tl+ + H2O = TlOH + H+
-	log_k	-13.207
-	delta_h	56.81	kJ
-	-gamma	0	0
+	log_k -13.207
+	delta_h 56.81 kJ
+	-gamma 0 0
 		#                  Id:	8703300
-		#        log K source:	NIST46.3                      
-		#      Delta H source:	NIST46.3                      
+		#        log K source:	NIST46.3
+		#      Delta H source:	NIST46.3
 		#T and ionic strength:	 0.00 25.0
-Tl(OH)3 + 2H+ = TlOH+2 + 2H2O
-	log_k	2.694
-	delta_h	0	kJ
-	-gamma	0	0
+Tl(OH)3 + 2 H+ = TlOH+2 + 2 H2O
+	log_k 2.694
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	8713301
-		#        log K source:	NIST46.3                      
-		#      Delta H source:	NIST46.3                      
+		#        log K source:	NIST46.3
+		#      Delta H source:	NIST46.3
 		#T and ionic strength:	 0.00 25.0
 Tl(OH)3 + H+ = Tl(OH)2+ + H2O
-	log_k	1.897
-	delta_h	0	kJ
-	-gamma	0	0
+	log_k 1.897
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	8713302
-		#        log K source:	NIST46.3                      
-		#      Delta H source:	MTQ3.11                       
+		#        log K source:	NIST46.3
+		#      Delta H source:	MTQ3.11
 		#T and ionic strength:	 0.00 25.0
 Tl(OH)3 + H2O = Tl(OH)4- + H+
-	log_k	-11.697
-	delta_h	0	kJ
-	-gamma	0	0
+	log_k -11.697
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	8713303
-		#        log K source:	NIST46.3                      
-		#      Delta H source:	MTQ3.11                       
+		#        log K source:	NIST46.3
+		#      Delta H source:	MTQ3.11
 		#T and ionic strength:	 0.00 25.0
 Zn+2 + H2O = ZnOH+ + H+
-	log_k	-8.997
-	delta_h	55.81	kJ
-	-gamma	0	0
+	log_k -8.997
+	delta_h 55.81 kJ
+	-gamma 0 0
 		#                  Id:	9503300
-		#        log K source:	NIST46.3                      
-		#      Delta H source:	NIST46.3                      
+		#        log K source:	NIST46.3
+		#      Delta H source:	NIST46.3
 		#T and ionic strength:	 0.00 25.0
-Zn+2 + 2H2O = Zn(OH)2 + 2H+
-	log_k	-17.794
-	delta_h	0	kJ
-	-gamma	0	0
+Zn+2 + 2 H2O = Zn(OH)2 + 2 H+
+	log_k -17.794
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	9503301
-		#        log K source:	NIST46.3                      
-		#      Delta H source:	MTQ3.11                       
+		#        log K source:	NIST46.3
+		#      Delta H source:	MTQ3.11
 		#T and ionic strength:	 0.00 25.0
-Zn+2 + 3H2O = Zn(OH)3- + 3H+
-	log_k	-28.091
-	delta_h	0	kJ
-	-gamma	0	0
+Zn+2 + 3 H2O = Zn(OH)3- + 3 H+
+	log_k -28.091
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	9503302
-		#        log K source:	NIST46.3                      
-		#      Delta H source:	MTQ3.11                       
+		#        log K source:	NIST46.3
+		#      Delta H source:	MTQ3.11
 		#T and ionic strength:	 0.00 25.0
-Zn+2 + 4H2O = Zn(OH)4-2 + 4H+
-	log_k	-40.488
-	delta_h	0	kJ
-	-gamma	0	0
+Zn+2 + 4 H2O = Zn(OH)4-2 + 4 H+
+	log_k -40.488
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	9503303
-		#        log K source:	NIST46.3                      
-		#      Delta H source:	MTQ3.11                       
+		#        log K source:	NIST46.3
+		#      Delta H source:	MTQ3.11
 		#T and ionic strength:	 0.00 25.0
 Cd+2 + H2O = CdOH+ + H+
-	log_k	-10.097
-	delta_h	54.81	kJ
-	-gamma	0	0
+	log_k -10.097
+	delta_h 54.81 kJ
+	-gamma 0 0
 		#                  Id:	1603300
-		#        log K source:	NIST46.3                      
-		#      Delta H source:	NIST46.3                      
+		#        log K source:	NIST46.3
+		#      Delta H source:	NIST46.3
 		#T and ionic strength:	 0.00 25.0
-Cd+2 + 2H2O = Cd(OH)2 + 2H+
-	log_k	-20.294
-	delta_h	0	kJ
-	-gamma	0	0
+Cd+2 + 2 H2O = Cd(OH)2 + 2 H+
+	log_k -20.294
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	1603301
-		#        log K source:	NIST46.3                      
-		#      Delta H source:	MTQ3.11                       
+		#        log K source:	NIST46.3
+		#      Delta H source:	MTQ3.11
 		#T and ionic strength:	 0.00 25.0
-Cd+2 + 3H2O = Cd(OH)3- + 3H+
-	log_k	-32.505
-	delta_h	0	kJ
-	-gamma	0	0
+Cd+2 + 3 H2O = Cd(OH)3- + 3 H+
+	log_k -32.505
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	1603302
-		#        log K source:	NIST46.3                      
-		#      Delta H source:	MTQ3.11                       
+		#        log K source:	NIST46.3
+		#      Delta H source:	MTQ3.11
 		#T and ionic strength:	 3.00 25.0
-Cd+2 + 4H2O = Cd(OH)4-2 + 4H+
-	log_k	-47.288
-	delta_h	0	kJ
-	-gamma	0	0
+Cd+2 + 4 H2O = Cd(OH)4-2 + 4 H+
+	log_k -47.288
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	1603303
-		#        log K source:	NIST46.3                      
-		#      Delta H source:	MTQ3.11                       
+		#        log K source:	NIST46.3
+		#      Delta H source:	MTQ3.11
 		#T and ionic strength:	 0.00 25.0
-2Cd+2 + H2O = Cd2OH+3 + H+
-	log_k	-9.397
-	delta_h	45.81	kJ
-	-gamma	0	0
+2 Cd+2 + H2O = Cd2OH+3 + H+
+	log_k -9.397
+	delta_h 45.81 kJ
+	-gamma 0 0
 		#                  Id:	1603304
-		#        log K source:	NIST46.3                      
-		#      Delta H source:	NIST46.3                      
+		#        log K source:	NIST46.3
+		#      Delta H source:	NIST46.3
 		#T and ionic strength:	 0.00 25.0
 Hg(OH)2 + H+ = HgOH+ + H2O
-	log_k	2.797
-	delta_h	-18.91	kJ
-	-gamma	0	0
+	log_k 2.797
+	delta_h -18.91 kJ
+	-gamma 0 0
 		#                  Id:	3613302
-		#        log K source:	NIST46.3                      
-		#      Delta H source:	NIST46.3                      
+		#        log K source:	NIST46.3
+		#      Delta H source:	NIST46.3
 		#T and ionic strength:	 0.00 25.0
 Hg(OH)2 + H2O = Hg(OH)3- + H+
-	log_k	-14.897
-	delta_h	0	kJ
-	-gamma	0	0
+	log_k -14.897
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	3613303
-		#        log K source:	NIST46.3                      
-		#      Delta H source:	MTQ3.11                       
+		#        log K source:	NIST46.3
+		#      Delta H source:	MTQ3.11
 		#T and ionic strength:	 0.00 25.0
 Cu+2 + H2O = CuOH+ + H+
-	log_k	-7.497
-	delta_h	35.81	kJ
-	-gamma	4	0
+	log_k -7.497
+	delta_h 35.81 kJ
+	-gamma 4 0
 		#                  Id:	2313300
-		#        log K source:	NIST46.3                      
-		#      Delta H source:	NIST46.3                      
+		#        log K source:	NIST46.3
+		#      Delta H source:	NIST46.3
 		#T and ionic strength:	 0.00 25.0
-Cu+2 + 2H2O = Cu(OH)2 + 2H+
-	log_k	-16.194
-	delta_h	0	kJ
-	-gamma	0	0
+Cu+2 + 2 H2O = Cu(OH)2 + 2 H+
+	log_k -16.194
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	2313301
-		#        log K source:	NIST46.3                      
-		#      Delta H source:	MTQ3.11                       
+		#        log K source:	NIST46.3
+		#      Delta H source:	MTQ3.11
 		#T and ionic strength:	 0.00 25.0
-Cu+2 + 3H2O = Cu(OH)3- + 3H+
-	log_k	-26.879
-	delta_h	0	kJ
-	-gamma	0	0
+Cu+2 + 3 H2O = Cu(OH)3- + 3 H+
+	log_k -26.879
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	2313302
-		#        log K source:	NIST46.3                      
-		#      Delta H source:	MTQ3.11                       
+		#        log K source:	NIST46.3
+		#      Delta H source:	MTQ3.11
 		#T and ionic strength:	 1.00 25.0
-Cu+2 + 4H2O = Cu(OH)4-2 + 4H+
-	log_k	-39.98
-	delta_h	0	kJ
-	-gamma	0	0
+Cu+2 + 4 H2O = Cu(OH)4-2 + 4 H+
+	log_k -39.98
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	2313303
-		#        log K source:	NIST46.3                      
-		#      Delta H source:	MTQ3.11                       
+		#        log K source:	NIST46.3
+		#      Delta H source:	MTQ3.11
 		#T and ionic strength:	 1.00 25.0
-2Cu+2 + 2H2O = Cu2(OH)2+2 + 2H+
-	log_k	-10.594
-	delta_h	76.62	kJ
-	-gamma	0	0
+2 Cu+2 + 2 H2O = Cu2(OH)2+2 + 2 H+
+	log_k -10.594
+	delta_h 76.62 kJ
+	-gamma 0 0
 		#                  Id:	2313304
-		#        log K source:	NIST46.3                      
-		#      Delta H source:	NIST46.3                      
+		#        log K source:	NIST46.3
+		#      Delta H source:	NIST46.3
 		#T and ionic strength:	 0.00 25.0
 Ag+ + H2O = AgOH + H+
-	log_k	-11.997
-	delta_h	0	kJ
-	-gamma	0	0
+	log_k -11.997
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	203300
-		#        log K source:	NIST46.3                      
-		#      Delta H source:	MTQ3.11                       
+		#        log K source:	NIST46.3
+		#      Delta H source:	MTQ3.11
 		#T and ionic strength:	 0.00 25.0
-Ag+ + 2H2O = Ag(OH)2- + 2H+
-	log_k	-24.004
-	delta_h	0	kJ
-	-gamma	0	0
+Ag+ + 2 H2O = Ag(OH)2- + 2 H+
+	log_k -24.004
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	203301
-		#        log K source:	NIST46.3                      
-		#      Delta H source:	MTQ3.11                       
+		#        log K source:	NIST46.3
+		#      Delta H source:	MTQ3.11
 		#T and ionic strength:	 0.00 25.0
 Ni+2 + H2O = NiOH+ + H+
-	log_k	-9.897
-	delta_h	51.81	kJ
-	-gamma	0	0
+	log_k -9.897
+	delta_h 51.81 kJ
+	-gamma 0 0
 		#                  Id:	5403300
-		#        log K source:	NIST46.3                      
-		#      Delta H source:	NIST46.3                      
+		#        log K source:	NIST46.3
+		#      Delta H source:	NIST46.3
 		#T and ionic strength:	 0.00 25.0
-Ni+2 + 2H2O = Ni(OH)2 + 2H+
-	log_k	-18.994
-	delta_h	0	kJ
-	-gamma	0	0
+Ni+2 + 2 H2O = Ni(OH)2 + 2 H+
+	log_k -18.994
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	5403301
-		#        log K source:	NIST46.3                      
-		#      Delta H source:	MTQ3.11                       
+		#        log K source:	NIST46.3
+		#      Delta H source:	MTQ3.11
 		#T and ionic strength:	 0.00 25.0
-Ni+2 + 3H2O = Ni(OH)3- + 3H+
-	log_k	-29.991
-	delta_h	0	kJ
-	-gamma	0	0
+Ni+2 + 3 H2O = Ni(OH)3- + 3 H+
+	log_k -29.991
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	5403302
-		#        log K source:	NIST46.3                      
-		#      Delta H source:	MTQ3.11                       
+		#        log K source:	NIST46.3
+		#      Delta H source:	MTQ3.11
 		#T and ionic strength:	 0.00 25.0
 Co+2 + H2O = CoOH+ + H+
-	log_k	-9.697
-	delta_h	0	kJ
-	-gamma	0	0
+	log_k -9.697
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	2003300
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	MTQ3.11                       
+		#        log K source:	NIST46.4
+		#      Delta H source:	MTQ3.11
 		#T and ionic strength:	 0.00 25.0
-Co+2 + 2H2O = Co(OH)2 + 2H+
-	log_k	-18.794
-	delta_h	0	kJ
-	-gamma	0	0
+Co+2 + 2 H2O = Co(OH)2 + 2 H+
+	log_k -18.794
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	2003301
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	MTQ3.11                       
+		#        log K source:	NIST46.4
+		#      Delta H source:	MTQ3.11
 		#T and ionic strength:	 0.00 25.0
-Co+2 + 3H2O = Co(OH)3- + 3H+
-	log_k	-31.491
-	delta_h	0	kJ
-	-gamma	0	0
+Co+2 + 3 H2O = Co(OH)3- + 3 H+
+	log_k -31.491
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	2003302
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	MTQ3.11                       
+		#        log K source:	NIST46.4
+		#      Delta H source:	MTQ3.11
 		#T and ionic strength:	 0.00 25.0
-Co+2 + 4H2O = Co(OH)4-2 + 4H+
-	log_k	-46.288
-	delta_h	0	kJ
-	-gamma	0	0
+Co+2 + 4 H2O = Co(OH)4-2 + 4 H+
+	log_k -46.288
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	2003303
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	MTQ3.11                       
+		#        log K source:	NIST46.4
+		#      Delta H source:	MTQ3.11
 		#T and ionic strength:	 0.00 25.0
-2Co+2 + H2O = Co2OH+3 + H+
-	log_k	-10.997
-	delta_h	0	kJ
-	-gamma	0	0
+2 Co+2 + H2O = Co2OH+3 + H+
+	log_k -10.997
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	2003304
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	MTQ3.11                       
+		#        log K source:	NIST46.4
+		#      Delta H source:	MTQ3.11
 		#T and ionic strength:	 0.00 25.0
-4Co+2 + 4H2O = Co4(OH)4+4 + 4H+
-	log_k	-30.488
-	delta_h	0	kJ
-	-gamma	0	0
+4 Co+2 + 4 H2O = Co4(OH)4+4 + 4 H+
+	log_k -30.488
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	2003306
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	MTQ3.11                       
+		#        log K source:	NIST46.4
+		#      Delta H source:	MTQ3.11
 		#T and ionic strength:	 0.00 25.0
-Co+2 + 2H2O = CoOOH- + 3H+
-	log_k	-32.0915
-	delta_h	260.454	kJ
-	-gamma	0	0
+Co+2 + 2 H2O = CoOOH- + 3 H+
+	log_k -32.0915
+	delta_h 260.454 kJ
+	-gamma 0 0
 		#                  Id:	2003305
-		#        log K source:	NIST2.1.1                     
-		#      Delta H source:	MTQ3.11                       
-		#T and ionic strength:	          
+		#        log K source:	NIST2.1.1
+		#      Delta H source:	MTQ3.11
+		#T and ionic strength:	
 Co+3 + H2O = CoOH+2 + H+
-	log_k	-1.291
-	delta_h	0	kJ
-	-gamma	0	0
+	log_k -1.291
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	2013300
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	MTQ3.11                       
+		#        log K source:	NIST46.4
+		#      Delta H source:	MTQ3.11
 		#T and ionic strength:	 3.00 25.0
 Fe+2 + H2O = FeOH+ + H+
-	log_k	-9.397
-	delta_h	55.81	kJ
-	-gamma	5	0
+	log_k -9.397
+	delta_h 55.81 kJ
+	-gamma 5 0
 		#                  Id:	2803300
-		#        log K source:	NIST46.3                      
-		#      Delta H source:	NIST46.3                      
+		#        log K source:	NIST46.3
+		#      Delta H source:	NIST46.3
 		#T and ionic strength:	 0.00 25.0
-Fe+2 + 2H2O = Fe(OH)2 + 2H+
-	log_k	-20.494
-	delta_h	119.62	kJ
-	-gamma	0	0
+Fe+2 + 2 H2O = Fe(OH)2 + 2 H+
+	log_k -20.494
+	delta_h 119.62 kJ
+	-gamma 0 0
 		#                  Id:	2803302
-		#        log K source:	NIST46.3                      
-		#      Delta H source:	NIST46.3                      
+		#        log K source:	NIST46.3
+		#      Delta H source:	NIST46.3
 		#T and ionic strength:	 0.00 25.0
-Fe+2 + 3H2O = Fe(OH)3- + 3H+
-	log_k	-28.991
-	delta_h	126.43	kJ
-	-gamma	5	0
+Fe+2 + 3 H2O = Fe(OH)3- + 3 H+
+	log_k -28.991
+	delta_h 126.43 kJ
+	-gamma 5 0
 		#                  Id:	2803301
-		#        log K source:	NIST46.3                      
-		#      Delta H source:	NIST46.3                      
+		#        log K source:	NIST46.3
+		#      Delta H source:	NIST46.3
 		#T and ionic strength:	 0.00 25.0
 Fe+3 + H2O = FeOH+2 + H+
-	log_k	-2.187
-	delta_h	41.81	kJ
-	-gamma	5	0
+	log_k -2.187
+	delta_h 41.81 kJ
+	-gamma 5 0
 		#                  Id:	2813300
-		#        log K source:	NIST46.3                      
-		#      Delta H source:	NIST46.3                      
+		#        log K source:	NIST46.3
+		#      Delta H source:	NIST46.3
 		#T and ionic strength:	 0.00 25.0
-Fe+3 + 2H2O = Fe(OH)2+ + 2H+
-	log_k	-4.594
-	delta_h	0	kJ
-	-gamma	5.4	0
+Fe+3 + 2 H2O = Fe(OH)2+ + 2 H+
+	log_k -4.594
+	delta_h 0 kJ
+	-gamma 5.4 0
 		#                  Id:	2813301
-		#        log K source:	NIST46.3                      
-		#      Delta H source:	MTQ3.11                       
+		#        log K source:	NIST46.3
+		#      Delta H source:	MTQ3.11
 		#T and ionic strength:	 0.00 25.0
-Fe+3 + 3H2O = Fe(OH)3 + 3H+
-	log_k	-12.56
-	delta_h	103.8	kJ
-	-gamma	0	0
+Fe+3 + 3 H2O = Fe(OH)3 + 3 H+
+	log_k -12.56
+	delta_h 103.8 kJ
+	-gamma 0 0
 		#                  Id:	2813302
-		#        log K source:	Nord90                        
-		#      Delta H source:	Nord90                        
+		#        log K source:	Nord90
+		#      Delta H source:	Nord90
 		#T and ionic strength:	 0.00 25.0
-Fe+3 + 4H2O = Fe(OH)4- + 4H+
-	log_k	-21.588
-	delta_h	0	kJ
-	-gamma	5.4	0
+Fe+3 + 4 H2O = Fe(OH)4- + 4 H+
+	log_k -21.588
+	delta_h 0 kJ
+	-gamma 5.4 0
 		#                  Id:	2813303
-		#        log K source:	NIST46.3                      
-		#      Delta H source:	MTQ3.11                       
+		#        log K source:	NIST46.3
+		#      Delta H source:	MTQ3.11
 		#T and ionic strength:	 0.00 25.0
-2Fe+3 + 2H2O = Fe2(OH)2+4 + 2H+
-	log_k	-2.854
-	delta_h	57.62	kJ
-	-gamma	0	0
+2 Fe+3 + 2 H2O = Fe2(OH)2+4 + 2 H+
+	log_k -2.854
+	delta_h 57.62 kJ
+	-gamma 0 0
 		#                  Id:	2813304
-		#        log K source:	NIST46.3                      
-		#      Delta H source:	NIST46.3                      
+		#        log K source:	NIST46.3
+		#      Delta H source:	NIST46.3
 		#T and ionic strength:	 0.00 25.0
-3Fe+3 + 4H2O = Fe3(OH)4+5 + 4H+
-	log_k	-6.288
-	delta_h	65.24	kJ
-	-gamma	0	0
+3 Fe+3 + 4 H2O = Fe3(OH)4+5 + 4 H+
+	log_k -6.288
+	delta_h 65.24 kJ
+	-gamma 0 0
 		#                  Id:	2813305
-		#        log K source:	NIST46.3                      
-		#      Delta H source:	NIST46.3                      
+		#        log K source:	NIST46.3
+		#      Delta H source:	NIST46.3
 		#T and ionic strength:	 0.00 25.0
 Mn+2 + H2O = MnOH+ + H+
-	log_k	-10.597
-	delta_h	55.81	kJ
-	-gamma	5	0
+	log_k -10.597
+	delta_h 55.81 kJ
+	-gamma 5 0
 		#                  Id:	4703300
-		#        log K source:	NIST46.3                      
-		#      Delta H source:	NIST46.3                      
+		#        log K source:	NIST46.3
+		#      Delta H source:	NIST46.3
 		#T and ionic strength:	 0.00 25.0
-Mn+2 + 3H2O = Mn(OH)3- + 3H+
-	log_k	-34.8
-	delta_h	0	kJ
-	-gamma	5	0
+Mn+2 + 3 H2O = Mn(OH)3- + 3 H+
+	log_k -34.8
+	delta_h 0 kJ
+	-gamma 5 0
 		#                  Id:	4703301
-		#        log K source:	MTQ3.11                       
-		#      Delta H source:	MTQ3.11                       
-		#T and ionic strength:	          
-Mn+2 + 4H2O = Mn(OH)4-2 + 4H+
-	log_k	-48.288
-	delta_h	0	kJ
-	-gamma	5	0
+		#        log K source:	MTQ3.11
+		#      Delta H source:	MTQ3.11
+		#T and ionic strength:	
+Mn+2 + 4 H2O = Mn(OH)4-2 + 4 H+
+	log_k -48.288
+	delta_h 0 kJ
+	-gamma 5 0
 		#                  Id:	4703302
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	MTQ3.11                       
+		#        log K source:	NIST46.4
+		#      Delta H source:	MTQ3.11
 		#T and ionic strength:	 0.00 25.0
-Mn+2 + 4H2O = MnO4- + 8H+ + 5e-
-	log_k	-127.794
-	delta_h	822.67	kJ
-	-gamma	3	0
+Mn+2 + 4 H2O = MnO4- + 8 H+ + 5 e-
+	log_k -127.794
+	delta_h 822.67 kJ
+	-gamma 3 0
 		#                  Id:	4700020
-		#        log K source:	NIST2.1.1                     
-		#      Delta H source:	NIST2.1.1                     
-		#T and ionic strength:	          
-Mn+2 + 4H2O = MnO4-2 + 8H+ + 4e-
-	log_k	-118.422
-	delta_h	711.07	kJ
-	-gamma	5	0
+		#        log K source:	NIST2.1.1
+		#      Delta H source:	NIST2.1.1
+		#T and ionic strength:	
+Mn+2 + 4 H2O = MnO4-2 + 8 H+ + 4 e-
+	log_k -118.422
+	delta_h 711.07 kJ
+	-gamma 5 0
 		#                  Id:	4700021
-		#        log K source:	NIST2.1.1                     
-		#      Delta H source:	NIST2.1.1                     
-		#T and ionic strength:	          
+		#        log K source:	NIST2.1.1
+		#      Delta H source:	NIST2.1.1
+		#T and ionic strength:	
 Cr(OH)2+ + H+ = Cr(OH)+2 + H2O
-	log_k	5.9118
-	delta_h	-77.91	kJ
-	-gamma	0	0
+	log_k 5.9118
+	delta_h -77.91 kJ
+	-gamma 0 0
 		#                  Id:	2113301
-		#        log K source:	NIST46.3                      
-		#      Delta H source:	NIST46.3                      
+		#        log K source:	NIST46.3
+		#      Delta H source:	NIST46.3
 		#T and ionic strength:	 0.00 25.0
 Cr(OH)2+ + H2O = Cr(OH)3 + H+
-	log_k	-8.4222
-	delta_h	0	kJ
-	-gamma	0	0
+	log_k -8.4222
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	2113302
-		#        log K source:	SCD3.02 (1983 RCa)            
-		#      Delta H source:	MTQ3.11                       
+		#        log K source:	SCD3.02 (1983 RCa)
+		#      Delta H source:	MTQ3.11
 		#T and ionic strength:	 0.00 25.0
-Cr(OH)2+ + 2H2O = Cr(OH)4- + 2H+
-	log_k	-17.8192
-	delta_h	0	kJ
-	-gamma	0	0
+Cr(OH)2+ + 2 H2O = Cr(OH)4- + 2 H+
+	log_k -17.8192
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	2113303
-		#        log K source:	SCD3.02 (1983 RCa)            
-		#      Delta H source:	MTQ3.11                       
+		#        log K source:	SCD3.02 (1983 RCa)
+		#      Delta H source:	MTQ3.11
 		#T and ionic strength:	 0.00 25.0
-Cr(OH)2+ = CrO2- + 2H+
-	log_k	-17.7456
-	delta_h	0	kJ
-	-gamma	0	0
+Cr(OH)2+ = CrO2- + 2 H+
+	log_k -17.7456
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	2113304
-		#        log K source:	MTQ3.11                       
-		#      Delta H source:	MTQ3.11                       
-		#T and ionic strength:	          
+		#        log K source:	MTQ3.11
+		#      Delta H source:	MTQ3.11
+		#T and ionic strength:	
 V+2 + H2O = VOH+ + H+
-	log_k	-6.487
-	delta_h	59.81	kJ
-	-gamma	0	0
+	log_k -6.487
+	delta_h 59.81 kJ
+	-gamma 0 0
 		#                  Id:	9003300
-		#        log K source:	NIST46.3                      
-		#      Delta H source:	NIST46.3                      
+		#        log K source:	NIST46.3
+		#      Delta H source:	NIST46.3
 		#T and ionic strength:	 0.00 25.0
 V+3 + H2O = VOH+2 + H+
-	log_k	-2.297
-	delta_h	43.81	kJ
-	-gamma	0	0
+	log_k -2.297
+	delta_h 43.81 kJ
+	-gamma 0 0
 		#                  Id:	9013300
-		#        log K source:	NIST46.3                      
-		#      Delta H source:	NIST46.3                      
+		#        log K source:	NIST46.3
+		#      Delta H source:	NIST46.3
 		#T and ionic strength:	 0.00 25.0
-V+3 + 2H2O = V(OH)2+ + 2H+
-	log_k	-6.274
-	delta_h	0	kJ
-	-gamma	0	0
+V+3 + 2 H2O = V(OH)2+ + 2 H+
+	log_k -6.274
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	9013301
-		#        log K source:	NIST46.3                      
-		#      Delta H source:	MTQ3.11                       
+		#        log K source:	NIST46.3
+		#      Delta H source:	MTQ3.11
 		#T and ionic strength:	 1.00 20.0
-V+3 + 3H2O = V(OH)3 + 3H+
-	log_k	-3.0843
-	delta_h	0	kJ
-	-gamma	0	0
+V+3 + 3 H2O = V(OH)3 + 3 H+
+	log_k -3.0843
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	9013302
-		#        log K source:	SCD3.02 (1978 TKa)            
-		#      Delta H source:	MTQ3.11                       
+		#        log K source:	SCD3.02 (1978 TKa)
+		#      Delta H source:	MTQ3.11
 		#T and ionic strength:	 0.10 20.0
-2V+3 + 2H2O = V2(OH)2+4 + 2H+
-	log_k	-3.794
-	delta_h	0	kJ
-	-gamma	0	0
+2 V+3 + 2 H2O = V2(OH)2+4 + 2 H+
+	log_k -3.794
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	9013304
-		#        log K source:	NIST46.3                      
-		#      Delta H source:	MTQ3.11                       
+		#        log K source:	NIST46.3
+		#      Delta H source:	MTQ3.11
 		#T and ionic strength:	 0.00 25.0
-2V+3 + 3H2O = V2(OH)3+3 + 3H+
-	log_k	-10.1191
-	delta_h	0	kJ
-	-gamma	0	0
+2 V+3 + 3 H2O = V2(OH)3+3 + 3 H+
+	log_k -10.1191
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	9013303
-		#        log K source:	NIST46.3                      
-		#      Delta H source:	MTQ3.11                       
+		#        log K source:	NIST46.3
+		#      Delta H source:	MTQ3.11
 		#T and ionic strength:	 3.00 25.0
-VO+2 + 2H2O = V(OH)3+ + H+
-	log_k	-5.697
-	delta_h	0	kJ
-	-gamma	0	0
+VO+2 + 2 H2O = V(OH)3+ + H+
+	log_k -5.697
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	9023300
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	MTQ3.11                       
+		#        log K source:	NIST46.4
+		#      Delta H source:	MTQ3.11
 		#T and ionic strength:	 0.00 25.0
-2VO+2 + 2H2O = H2V2O4+2 + 2H+
-	log_k	-6.694
-	delta_h	53.62	kJ
-	-gamma	0	0
+2 VO+2 + 2 H2O = H2V2O4+2 + 2 H+
+	log_k -6.694
+	delta_h 53.62 kJ
+	-gamma 0 0
 		#                  Id:	9023301
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	NIST46.4                      
+		#        log K source:	NIST46.4
+		#      Delta H source:	NIST46.4
 		#T and ionic strength:	 0.00 25.0
 U+4 + H2O = UOH+3 + H+
-	log_k	-0.597
-	delta_h	47.81	kJ
-	-gamma	0	0
+	log_k -0.597
+	delta_h 47.81 kJ
+	-gamma 0 0
 		#                  Id:	8913300
-		#        log K source:	NIST46.3                      
-		#      Delta H source:	NIST46.3                      
+		#        log K source:	NIST46.3
+		#      Delta H source:	NIST46.3
 		#T and ionic strength:	 0.00 25.0
-U+4 + 2H2O = U(OH)2+2 + 2H+
-	log_k	-2.27
-	delta_h	74.1823	kJ
-	-gamma	0	0
+U+4 + 2 H2O = U(OH)2+2 + 2 H+
+	log_k -2.27
+	delta_h 74.1823 kJ
+	-gamma 0 0
 		#                  Id:	8913301
-		#        log K source:	MTQ3.11                       
-		#      Delta H source:	MTQ3.11                       
-		#T and ionic strength:	          
-U+4 + 3H2O = U(OH)3+ + 3H+
-	log_k	-4.935
-	delta_h	94.7467	kJ
-	-gamma	0	0
+		#        log K source:	MTQ3.11
+		#      Delta H source:	MTQ3.11
+		#T and ionic strength:	
+U+4 + 3 H2O = U(OH)3+ + 3 H+
+	log_k -4.935
+	delta_h 94.7467 kJ
+	-gamma 0 0
 		#                  Id:	8913302
-		#        log K source:	MTQ3.11                       
-		#      Delta H source:	MTQ3.11                       
-		#T and ionic strength:	          
-U+4 + 4H2O = U(OH)4 + 4H+
-	log_k	-8.498
-	delta_h	103.596	kJ
-	-gamma	0	0
+		#        log K source:	MTQ3.11
+		#      Delta H source:	MTQ3.11
+		#T and ionic strength:	
+U+4 + 4 H2O = U(OH)4 + 4 H+
+	log_k -8.498
+	delta_h 103.596 kJ
+	-gamma 0 0
 		#                  Id:	8913303
-		#        log K source:	MTQ3.11                       
-		#      Delta H source:	MTQ3.11                       
-		#T and ionic strength:	          
-U+4 + 5H2O = U(OH)5- + 5H+
-	log_k	-13.12
-	delta_h	115.374	kJ
-	-gamma	0	0
+		#        log K source:	MTQ3.11
+		#      Delta H source:	MTQ3.11
+		#T and ionic strength:	
+U+4 + 5 H2O = U(OH)5- + 5 H+
+	log_k -13.12
+	delta_h 115.374 kJ
+	-gamma 0 0
 		#                  Id:	8913304
-		#        log K source:	MTQ3.11                       
-		#      Delta H source:	MTQ3.11                       
-		#T and ionic strength:	          
-6U+4 + 15H2O = U6(OH)15+9 + 15H+
-	log_k	-17.155
-	delta_h	0	kJ
-	-gamma	0	0
+		#        log K source:	MTQ3.11
+		#      Delta H source:	MTQ3.11
+		#T and ionic strength:	
+6 U+4 + 15 H2O = U6(OH)15+9 + 15 H+
+	log_k -17.155
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	8913305
-		#        log K source:	NIST46.3                      
-		#      Delta H source:	MTQ3.11                       
+		#        log K source:	NIST46.3
+		#      Delta H source:	MTQ3.11
 		#T and ionic strength:	 0.00 25.0
 UO2+2 + H2O = UO2OH+ + H+
-	log_k	-5.897
-	delta_h	47.81	kJ
-	-gamma	0	0
+	log_k -5.897
+	delta_h 47.81 kJ
+	-gamma 0 0
 		#                  Id:	8933300
-		#        log K source:	NIST46.3                      
-		#      Delta H source:	NIST46.3                      
+		#        log K source:	NIST46.3
+		#      Delta H source:	NIST46.3
 		#T and ionic strength:	 0.00 25.0
-2UO2+2 + 2H2O = (UO2)2(OH)2+2 + 2H+
-	log_k	-5.574
-	delta_h	41.82	kJ
-	-gamma	0	0
+2 UO2+2 + 2 H2O = (UO2)2(OH)2+2 + 2 H+
+	log_k -5.574
+	delta_h 41.82 kJ
+	-gamma 0 0
 		#                  Id:	8933301
-		#        log K source:	NIST46.3                      
-		#      Delta H source:	NIST46.3                      
+		#        log K source:	NIST46.3
+		#      Delta H source:	NIST46.3
 		#T and ionic strength:	 0.00 25.0
-3UO2+2 + 5H2O = (UO2)3(OH)5+ + 5H+
-	log_k	-15.585
-	delta_h	108.05	kJ
-	-gamma	0	0
+3 UO2+2 + 5 H2O = (UO2)3(OH)5+ + 5 H+
+	log_k -15.585
+	delta_h 108.05 kJ
+	-gamma 0 0
 		#                  Id:	8933302
-		#        log K source:	NIST46.3                      
-		#      Delta H source:	NIST46.3                      
+		#        log K source:	NIST46.3
+		#      Delta H source:	NIST46.3
 		#T and ionic strength:	 0.00 25.0
 Be+2 + H2O = BeOH+ + H+
-	log_k	-5.397
-	delta_h	0	kJ
-	-gamma	6.5	0
+	log_k -5.397
+	delta_h 0 kJ
+	-gamma 6.5 0
 		#                  Id:	1103301
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	MTQ3.11                       
+		#        log K source:	NIST46.4
+		#      Delta H source:	MTQ3.11
 		#T and ionic strength:	 0.00 25.0
-Be+2 + 2H2O = Be(OH)2 + 2H+
-	log_k	-13.594
-	delta_h	0	kJ
-	-gamma	6.5	0
+Be+2 + 2 H2O = Be(OH)2 + 2 H+
+	log_k -13.594
+	delta_h 0 kJ
+	-gamma 6.5 0
 		#                  Id:	1103302
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	MTQ3.11                       
+		#        log K source:	NIST46.4
+		#      Delta H source:	MTQ3.11
 		#T and ionic strength:	 0.00 25.0
-Be+2 + 3H2O = Be(OH)3- + 3H+
-	log_k	-23.191
-	delta_h	0	kJ
-	-gamma	6.5	0
+Be+2 + 3 H2O = Be(OH)3- + 3 H+
+	log_k -23.191
+	delta_h 0 kJ
+	-gamma 6.5 0
 		#                  Id:	1103303
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	MTQ3.11                       
+		#        log K source:	NIST46.4
+		#      Delta H source:	MTQ3.11
 		#T and ionic strength:	 0.00 25.0
-Be+2 + 4H2O = Be(OH)4-2 + 4H+
-	log_k	-37.388
-	delta_h	0	kJ
-	-gamma	6.5	0
+Be+2 + 4 H2O = Be(OH)4-2 + 4 H+
+	log_k -37.388
+	delta_h 0 kJ
+	-gamma 6.5 0
 		#                  Id:	1103304
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	MTQ3.11                       
+		#        log K source:	NIST46.4
+		#      Delta H source:	MTQ3.11
 		#T and ionic strength:	 0.00 25.0
-2Be+2 + H2O = Be2OH+3 + H+
-	log_k	-3.177
-	delta_h	0	kJ
-	-gamma	6.5	0
+2 Be+2 + H2O = Be2OH+3 + H+
+	log_k -3.177
+	delta_h 0 kJ
+	-gamma 6.5 0
 		#                  Id:	1103305
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	MTQ3.11                       
+		#        log K source:	NIST46.4
+		#      Delta H source:	MTQ3.11
 		#T and ionic strength:	 0.10 25.0
-3Be+2 + 3H2O = Be3(OH)3+3 + 3H+
-	log_k	-8.8076
-	delta_h	0	kJ
-	-gamma	6.5	0
+3 Be+2 + 3 H2O = Be3(OH)3+3 + 3 H+
+	log_k -8.8076
+	delta_h 0 kJ
+	-gamma 6.5 0
 		#                  Id:	1103306
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	MTQ3.11                       
+		#        log K source:	NIST46.4
+		#      Delta H source:	MTQ3.11
 		#T and ionic strength:	 0.10 25.0
 Mg+2 + H2O = MgOH+ + H+
-	log_k	-11.397
-	delta_h	67.81	kJ
-	-gamma	6.5	0
+	log_k -11.397
+	delta_h 67.81 kJ
+	-gamma 6.5 0
 		#                  Id:	4603300
-		#        log K source:	NIST46.3                      
-		#      Delta H source:	NIST46.3                      
+		#        log K source:	NIST46.3
+		#      Delta H source:	NIST46.3
 		#T and ionic strength:	 0.00 25.0
 Ca+2 + H2O = CaOH+ + H+
-	log_k	-12.697
-	delta_h	64.11	kJ
-	-gamma	6	0
+	log_k -12.697
+	delta_h 64.11 kJ
+	-gamma 6 0
 		#                  Id:	1503300
-		#        log K source:	NIST46.3                      
-		#      Delta H source:	NIST46.3                      
+		#        log K source:	NIST46.3
+		#      Delta H source:	NIST46.3
 		#T and ionic strength:	 0.00 25.0
 Sr+2 + H2O = SrOH+ + H+
-	log_k	-13.177
-	delta_h	60.81	kJ
-	-gamma	5	0
+	log_k -13.177
+	delta_h 60.81 kJ
+	-gamma 5 0
 		#                  Id:	8003300
-		#        log K source:	NIST46.3                      
-		#      Delta H source:	NIST46.3                      
+		#        log K source:	NIST46.3
+		#      Delta H source:	NIST46.3
 		#T and ionic strength:	 0.00 25.0
 Ba+2 + H2O = BaOH+ + H+
-	log_k	-13.357
-	delta_h	60.81	kJ
-	-gamma	5	0
+	log_k -13.357
+	delta_h 60.81 kJ
+	-gamma 5 0
 		#                  Id:	1003300
-		#        log K source:	NIST46.3                      
-		#      Delta H source:	NIST46.3                      
+		#        log K source:	NIST46.3
+		#      Delta H source:	NIST46.3
 		#T and ionic strength:	 0.00 25.0
 H+ + F- = HF
-	log_k	3.17
-	delta_h	13.3	kJ
-	-gamma	0	0
+	log_k 3.17
+	delta_h 13.3 kJ
+	-gamma 0 0
 		#                  Id:	3302700
-		#        log K source:	NIST46.3                      
-		#      Delta H source:	NIST46.3                      
+		#        log K source:	NIST46.3
+		#      Delta H source:	NIST46.3
 		#T and ionic strength:	 0.00 25.0
-H+ + 2F- = HF2-
-	log_k	3.75
-	delta_h	17.4	kJ
-	-gamma	3.5	0
+H+ + 2 F- = HF2-
+	log_k 3.75
+	delta_h 17.4 kJ
+	-gamma 3.5 0
 		#                  Id:	3302701
-		#        log K source:	NIST46.3                      
-		#      Delta H source:	NIST46.3                      
+		#        log K source:	NIST46.3
+		#      Delta H source:	NIST46.3
 		#T and ionic strength:	 0.00 25.0
-2F- + 2H+ = H2F2
-	log_k	6.768
-	delta_h	0	kJ
-	-gamma	0	0
+2 F- + 2 H+ = H2F2
+	log_k 6.768
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	3302702
-		#        log K source:	MTQ3.11                       
-		#      Delta H source:	MTQ3.11                       
-		#T and ionic strength:	          
-Sb(OH)3 + F- + H+ = SbOF + 2H2O
-	log_k	6.1864
-	delta_h	0	kJ
-	-gamma	0	0
+		#        log K source:	MTQ3.11
+		#      Delta H source:	MTQ3.11
+		#T and ionic strength:	
+Sb(OH)3 + F- + H+ = SbOF + 2 H2O
+	log_k 6.1864
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	7402700
-		#        log K source:	PNL89                         
-		#      Delta H source:	PNL89                         
-		#T and ionic strength:	          
+		#        log K source:	PNL89
+		#      Delta H source:	PNL89
+		#T and ionic strength:	
 Sb(OH)3 + F- + H+ = Sb(OH)2F + H2O
-	log_k	6.1937
-	delta_h	0	kJ
-	-gamma	0	0
+	log_k 6.1937
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	7402702
-		#        log K source:	PNL89                         
-		#      Delta H source:	PNL89                         
-		#T and ionic strength:	          
-H4SiO4 + 4H+ + 6F- = SiF6-2 + 4H2O
-	log_k	30.18
-	delta_h	-68	kJ
-	-gamma	5	0
+		#        log K source:	PNL89
+		#      Delta H source:	PNL89
+		#T and ionic strength:	
+H4SiO4 + 4 H+ + 6 F- = SiF6-2 + 4 H2O
+	log_k 30.18
+	delta_h -68 kJ
+	-gamma 5 0
 		#                  Id:	7702700
-		#        log K source:	Nord90                        
-		#      Delta H source:	Nord90                        
+		#        log K source:	Nord90
+		#      Delta H source:	Nord90
 		#T and ionic strength:	 0.00 25.0
-Sn(OH)2 + 2H+ + F- = SnF+ + 2H2O
-	log_k	11.582
-	delta_h	0	kJ
-	-gamma	0	0
+Sn(OH)2 + 2 H+ + F- = SnF+ + 2 H2O
+	log_k 11.582
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	7902701
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	MTQ3.11                       
+		#        log K source:	NIST46.4
+		#      Delta H source:	MTQ3.11
 		#T and ionic strength:	 1.00 25.0
-Sn(OH)2 + 2H+ + 2F- = SnF2 + 2H2O
-	log_k	14.386
-	delta_h	0	kJ
-	-gamma	0	0
+Sn(OH)2 + 2 H+ + 2 F- = SnF2 + 2 H2O
+	log_k 14.386
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	7902702
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	MTQ3.11                       
+		#        log K source:	NIST46.4
+		#      Delta H source:	MTQ3.11
 		#T and ionic strength:	 1.00 25.0
-Sn(OH)2 + 2H+ + 3F- = SnF3- + 2H2O
-	log_k	17.206
-	delta_h	0	kJ
-	-gamma	0	0
+Sn(OH)2 + 2 H+ + 3 F- = SnF3- + 2 H2O
+	log_k 17.206
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	7902703
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	MTQ3.11                       
+		#        log K source:	NIST46.4
+		#      Delta H source:	MTQ3.11
 		#T and ionic strength:	 1.00 25.0
-Sn(OH)6-2 + 6H+ + 6F- = SnF6-2 + 6H2O
-	log_k	33.5844
-	delta_h	0	kJ
-	-gamma	0	0
+Sn(OH)6-2 + 6 H+ + 6 F- = SnF6-2 + 6 H2O
+	log_k 33.5844
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	7912701
-		#        log K source:	Bard85                        
-		#      Delta H source:	MTQ3.11                       
-		#T and ionic strength:	          
+		#        log K source:	Bard85
+		#      Delta H source:	MTQ3.11
+		#T and ionic strength:	
 Pb+2 + F- = PbF+
-	log_k	1.848
-	delta_h	0	kJ
-	-gamma	0	0
+	log_k 1.848
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	6002700
-		#        log K source:	NIST46.3                      
-		#      Delta H source:	MTQ3.11                       
+		#        log K source:	NIST46.3
+		#      Delta H source:	MTQ3.11
 		#T and ionic strength:	 1.00 25.0
-Pb+2 + 2F- = PbF2
-	log_k	3.142
-	delta_h	0	kJ
-	-gamma	0	0
+Pb+2 + 2 F- = PbF2
+	log_k 3.142
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	6002701
-		#        log K source:	NIST46.3                      
-		#      Delta H source:	MTQ3.11                       
+		#        log K source:	NIST46.3
+		#      Delta H source:	MTQ3.11
 		#T and ionic strength:	 1.00 25.0
-Pb+2 + 3F- = PbF3-
-	log_k	3.42
-	delta_h	0	kJ
-	-gamma	0	0
+Pb+2 + 3 F- = PbF3-
+	log_k 3.42
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	6002702
-		#        log K source:	SCD3.02 (1956 TKa)            
-		#      Delta H source:	MTQ3.11                       
+		#        log K source:	SCD3.02 (1956 TKa)
+		#      Delta H source:	MTQ3.11
 		#T and ionic strength:	 0.00 25.0
-Pb+2 + 4F- = PbF4-2
-	log_k	3.1
-	delta_h	0	kJ
-	-gamma	0	0
+Pb+2 + 4 F- = PbF4-2
+	log_k 3.1
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	6002703
-		#        log K source:	SCD3.02 (1956 TKa)            
-		#      Delta H source:	MTQ3.11                       
+		#        log K source:	SCD3.02 (1956 TKa)
+		#      Delta H source:	MTQ3.11
 		#T and ionic strength:	 0.00 25.0
-H3BO3 + 3H+ + 4F- = BF4- + 3H2O
-	log_k	19.912
-	delta_h	-18.67	kJ
-	-gamma	2.5	0
+H3BO3 + 3 H+ + 4 F- = BF4- + 3 H2O
+	log_k 19.912
+	delta_h -18.67 kJ
+	-gamma 2.5 0
 		#                  Id:	902703
-		#        log K source:	NIST46.3                      
-		#      Delta H source:	NIST2.1.1                     
+		#        log K source:	NIST46.3
+		#      Delta H source:	NIST2.1.1
 		#T and ionic strength:	 1.00 25.0
 Al+3 + F- = AlF+2
-	log_k	7
-	delta_h	4.6	kJ
-	-gamma	5.4	0
+	log_k 7
+	delta_h 4.6 kJ
+	-gamma 5.4 0
 		#                  Id:	302700
-		#        log K source:	NIST46.3                      
-		#      Delta H source:	NIST46.3                      
+		#        log K source:	NIST46.3
+		#      Delta H source:	NIST46.3
 		#T and ionic strength:	 0.00 25.0
-Al+3 + 2F- = AlF2+
-	log_k	12.6
-	delta_h	8.3	kJ
-	-gamma	5.4	0
+Al+3 + 2 F- = AlF2+
+	log_k 12.6
+	delta_h 8.3 kJ
+	-gamma 5.4 0
 		#                  Id:	302701
-		#        log K source:	NIST46.3                      
-		#      Delta H source:	NIST46.3                      
+		#        log K source:	NIST46.3
+		#      Delta H source:	NIST46.3
 		#T and ionic strength:	 0.00 25.0
-Al+3 + 3F- = AlF3
-	log_k	16.7
-	delta_h	8.7	kJ
-	-gamma	0	0
+Al+3 + 3 F- = AlF3
+	log_k 16.7
+	delta_h 8.7 kJ
+	-gamma 0 0
 		#                  Id:	302702
-		#        log K source:	NIST46.3                      
-		#      Delta H source:	NIST46.3                      
+		#        log K source:	NIST46.3
+		#      Delta H source:	NIST46.3
 		#T and ionic strength:	 0.00 25.0
-Al+3 + 4F- = AlF4-
-	log_k	19.4
-	delta_h	8.7	kJ
-	-gamma	4.5	0
+Al+3 + 4 F- = AlF4-
+	log_k 19.4
+	delta_h 8.7 kJ
+	-gamma 4.5 0
 		#                  Id:	302703
-		#        log K source:	NIST46.3                      
-		#      Delta H source:	NIST46.3                      
+		#        log K source:	NIST46.3
+		#      Delta H source:	NIST46.3
 		#T and ionic strength:	 0.00 25.0
 Tl+ + F- = TlF
-	log_k	0.1
-	delta_h	0	kJ
-	-gamma	0	0
+	log_k 0.1
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	8702700
-		#        log K source:	NIST46.3                      
-		#      Delta H source:	MTQ3.11                       
+		#        log K source:	NIST46.3
+		#      Delta H source:	MTQ3.11
 		#T and ionic strength:	 0.00 25.0
 Zn+2 + F- = ZnF+
-	log_k	1.3
-	delta_h	11	kJ
-	-gamma	0	0
+	log_k 1.3
+	delta_h 11 kJ
+	-gamma 0 0
 		#                  Id:	9502700
-		#        log K source:	NIST46.3                      
-		#      Delta H source:	NIST46.3                      
+		#        log K source:	NIST46.3
+		#      Delta H source:	NIST46.3
 		#T and ionic strength:	 0.00 25.0
 Cd+2 + F- = CdF+
-	log_k	1.2
-	delta_h	5	kJ
-	-gamma	0	0
+	log_k 1.2
+	delta_h 5 kJ
+	-gamma 0 0
 		#                  Id:	1602700
-		#        log K source:	NIST46.3                      
-		#      Delta H source:	NIST46.3                      
+		#        log K source:	NIST46.3
+		#      Delta H source:	NIST46.3
 		#T and ionic strength:	 0.00 25.0
-Cd+2 + 2F- = CdF2
-	log_k	1.5
-	delta_h	0	kJ
-	-gamma	0	0
+Cd+2 + 2 F- = CdF2
+	log_k 1.5
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	1602701
-		#        log K source:	MTQ3.11                       
-		#      Delta H source:	MTQ3.11                       
-		#T and ionic strength:	          
-Hg(OH)2 + 2H+ + F- = HgF+ + 2H2O
-	log_k	7.763
-	delta_h	-35.72	kJ
-	-gamma	0	0
+		#        log K source:	MTQ3.11
+		#      Delta H source:	MTQ3.11
+		#T and ionic strength:	
+Hg(OH)2 + 2 H+ + F- = HgF+ + 2 H2O
+	log_k 7.763
+	delta_h -35.72 kJ
+	-gamma 0 0
 		#                  Id:	3612701
-		#        log K source:	NIST46.3                      
-		#      Delta H source:	NIST46.3                      
+		#        log K source:	NIST46.3
+		#      Delta H source:	NIST46.3
 		#T and ionic strength:	 0.50 25.0
 Cu+2 + F- = CuF+
-	log_k	1.8
-	delta_h	13	kJ
-	-gamma	0	0
+	log_k 1.8
+	delta_h 13 kJ
+	-gamma 0 0
 		#                  Id:	2312700
-		#        log K source:	NIST46.3                      
-		#      Delta H source:	NIST46.3                      
+		#        log K source:	NIST46.3
+		#      Delta H source:	NIST46.3
 		#T and ionic strength:	 0.00 25.0
 Ag+ + F- = AgF
-	log_k	0.4
-	delta_h	12	kJ
-	-gamma	0	0
+	log_k 0.4
+	delta_h 12 kJ
+	-gamma 0 0
 		#                  Id:	202700
-		#        log K source:	NIST46.3                      
-		#      Delta H source:	NIST46.3                      
+		#        log K source:	NIST46.3
+		#      Delta H source:	NIST46.3
 		#T and ionic strength:	 0.00 25.0
 Ni+2 + F- = NiF+
-	log_k	1.4
-	delta_h	7.1	kJ
-	-gamma	0	0
+	log_k 1.4
+	delta_h 7.1 kJ
+	-gamma 0 0
 		#                  Id:	5402700
-		#        log K source:	NIST46.3                      
-		#      Delta H source:	NIST46.3                      
+		#        log K source:	NIST46.3
+		#      Delta H source:	NIST46.3
 		#T and ionic strength:	 0.00 25.0
 Co+2 + F- = CoF+
-	log_k	1.5
-	delta_h	9.2	kJ
-	-gamma	0	0
+	log_k 1.5
+	delta_h 9.2 kJ
+	-gamma 0 0
 		#                  Id:	2002700
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	NIST46.4                      
+		#        log K source:	NIST46.4
+		#      Delta H source:	NIST46.4
 		#T and ionic strength:	 0.00 25.0
 Fe+3 + F- = FeF+2
-	log_k	6.04
-	delta_h	10	kJ
-	-gamma	5	0
+	log_k 6.04
+	delta_h 10 kJ
+	-gamma 5 0
 		#                  Id:	2812700
-		#        log K source:	NIST46.3                      
-		#      Delta H source:	NIST46.3                      
+		#        log K source:	NIST46.3
+		#      Delta H source:	NIST46.3
 		#T and ionic strength:	 0.00 25.0
-Fe+3 + 2F- = FeF2+
-	log_k	10.4675
-	delta_h	17	kJ
-	-gamma	5	0
+Fe+3 + 2 F- = FeF2+
+	log_k 10.4675
+	delta_h 17 kJ
+	-gamma 5 0
 		#                  Id:	2812701
-		#        log K source:	NIST46.3                      
-		#      Delta H source:	NIST46.3                      
+		#        log K source:	NIST46.3
+		#      Delta H source:	NIST46.3
 		#T and ionic strength:	 0.50 25.0
-Fe+3 + 3F- = FeF3
-	log_k	13.617
-	delta_h	29	kJ
-	-gamma	0	0
+Fe+3 + 3 F- = FeF3
+	log_k 13.617
+	delta_h 29 kJ
+	-gamma 0 0
 		#                  Id:	2812702
-		#        log K source:	NIST46.3                      
-		#      Delta H source:	NIST46.3                      
+		#        log K source:	NIST46.3
+		#      Delta H source:	NIST46.3
 		#T and ionic strength:	 0.50 25.0
 Mn+2 + F- = MnF+
-	log_k	1.6
-	delta_h	11	kJ
-	-gamma	5	0
+	log_k 1.6
+	delta_h 11 kJ
+	-gamma 5 0
 		#                  Id:	4702700
-		#        log K source:	NIST46.3                      
-		#      Delta H source:	NIST46.3                      
+		#        log K source:	NIST46.3
+		#      Delta H source:	NIST46.3
 		#T and ionic strength:	 0.00 25.0
-Cr(OH)2+ + 2H+ + F- = CrF+2 + 2H2O
-	log_k	14.7688
-	delta_h	-70.2452	kJ
-	-gamma	0	0
+Cr(OH)2+ + 2 H+ + F- = CrF+2 + 2 H2O
+	log_k 14.7688
+	delta_h -70.2452 kJ
+	-gamma 0 0
 		#                  Id:	2112700
-		#        log K source:	NIST46.3                      
-		#      Delta H source:	MTQ3.11                       
+		#        log K source:	NIST46.3
+		#      Delta H source:	MTQ3.11
 		#T and ionic strength:	 0.00 25.0
 VO+2 + F- = VOF+
-	log_k	3.778
-	delta_h	7.9	kJ
-	-gamma	0	0
+	log_k 3.778
+	delta_h 7.9 kJ
+	-gamma 0 0
 		#                  Id:	9022700
-		#        log K source:	NIST46.3                      
-		#      Delta H source:	NIST46.3                      
+		#        log K source:	NIST46.3
+		#      Delta H source:	NIST46.3
 		#T and ionic strength:	 1.00 25.0
-VO+2 + 2F- = VOF2
-	log_k	6.352
-	delta_h	14	kJ
-	-gamma	0	0
+VO+2 + 2 F- = VOF2
+	log_k 6.352
+	delta_h 14 kJ
+	-gamma 0 0
 		#                  Id:	9022701
-		#        log K source:	NIST46.3                      
-		#      Delta H source:	NIST46.3                      
+		#        log K source:	NIST46.3
+		#      Delta H source:	NIST46.3
 		#T and ionic strength:	 1.00 25.0
-VO+2 + 3F- = VOF3-
-	log_k	7.902
-	delta_h	20	kJ
-	-gamma	0	0
+VO+2 + 3 F- = VOF3-
+	log_k 7.902
+	delta_h 20 kJ
+	-gamma 0 0
 		#                  Id:	9022702
-		#        log K source:	NIST46.3                      
-		#      Delta H source:	NIST46.3                      
+		#        log K source:	NIST46.3
+		#      Delta H source:	NIST46.3
 		#T and ionic strength:	 1.00 25.0
-VO+2 + 4F- = VOF4-2
-	log_k	8.508
-	delta_h	26	kJ
-	-gamma	0	0
+VO+2 + 4 F- = VOF4-2
+	log_k 8.508
+	delta_h 26 kJ
+	-gamma 0 0
 		#                  Id:	9022703
-		#        log K source:	NIST46.3                      
-		#      Delta H source:	NIST46.3                      
+		#        log K source:	NIST46.3
+		#      Delta H source:	NIST46.3
 		#T and ionic strength:	 1.00 25.0
 VO2+ + F- = VO2F
-	log_k	3.244
-	delta_h	0	kJ
-	-gamma	0	0
+	log_k 3.244
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	9032700
-		#        log K source:	NIST46.3                      
-		#      Delta H source:	MTQ3.11                       
+		#        log K source:	NIST46.3
+		#      Delta H source:	MTQ3.11
 		#T and ionic strength:	 1.00 25.0
-VO2+ + 2F- = VO2F2-
-	log_k	5.804
-	delta_h	0	kJ
-	-gamma	0	0
+VO2+ + 2 F- = VO2F2-
+	log_k 5.804
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	9032701
-		#        log K source:	NIST46.3                      
-		#      Delta H source:	MTQ3.11                       
+		#        log K source:	NIST46.3
+		#      Delta H source:	MTQ3.11
 		#T and ionic strength:	 1.00 20.0
-VO2+ + 3F- = VO2F3-2
-	log_k	6.9
-	delta_h	0	kJ
-	-gamma	0	0
+VO2+ + 3 F- = VO2F3-2
+	log_k 6.9
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	9032702
-		#        log K source:	NIST46.3                      
-		#      Delta H source:	MTQ3.11                       
+		#        log K source:	NIST46.3
+		#      Delta H source:	MTQ3.11
 		#T and ionic strength:	 1.00 20.0
-VO2+ + 4F- = VO2F4-3
-	log_k	6.592
-	delta_h	0	kJ
-	-gamma	0	0
+VO2+ + 4 F- = VO2F4-3
+	log_k 6.592
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	9032703
-		#        log K source:	NIST46.3                      
-		#      Delta H source:	MTQ3.11                       
+		#        log K source:	NIST46.3
+		#      Delta H source:	MTQ3.11
 		#T and ionic strength:	 1.00 20.0
 U+4 + F- = UF+3
-	log_k	9.3
-	delta_h	21.1292	kJ
-	-gamma	0	0
+	log_k 9.3
+	delta_h 21.1292 kJ
+	-gamma 0 0
 		#                  Id:	8912700
-		#        log K source:	NIST46.3                      
-		#      Delta H source:	MTQ3.11                       
+		#        log K source:	NIST46.3
+		#      Delta H source:	MTQ3.11
 		#T and ionic strength:	 0.00 25.0
-U+4 + 2F- = UF2+2
-	log_k	16.4
-	delta_h	30.1248	kJ
-	-gamma	0	0
+U+4 + 2 F- = UF2+2
+	log_k 16.4
+	delta_h 30.1248 kJ
+	-gamma 0 0
 		#                  Id:	8912701
-		#        log K source:	NIST46.3                      
-		#      Delta H source:	MTQ3.11                       
+		#        log K source:	NIST46.3
+		#      Delta H source:	MTQ3.11
 		#T and ionic strength:	 0.00 25.0
-U+4 + 3F- = UF3+
-	log_k	21.6
-	delta_h	29.9156	kJ
-	-gamma	0	0
+U+4 + 3 F- = UF3+
+	log_k 21.6
+	delta_h 29.9156 kJ
+	-gamma 0 0
 		#                  Id:	8912702
-		#        log K source:	NIST46.3                      
-		#      Delta H source:	MTQ3.11                       
+		#        log K source:	NIST46.3
+		#      Delta H source:	MTQ3.11
 		#T and ionic strength:	 0.00 25.0
-U+4 + 4F- = UF4
-	log_k	23.64
-	delta_h	19.2464	kJ
-	-gamma	0	0
+U+4 + 4 F- = UF4
+	log_k 23.64
+	delta_h 19.2464 kJ
+	-gamma 0 0
 		#                  Id:	8912703
-		#        log K source:	MTQ3.11                       
-		#      Delta H source:	MTQ3.11                       
-		#T and ionic strength:	          
-U+4 + 5F- = UF5-
-	log_k	25.238
-	delta_h	20.2924	kJ
-	-gamma	0	0
+		#        log K source:	MTQ3.11
+		#      Delta H source:	MTQ3.11
+		#T and ionic strength:	
+U+4 + 5 F- = UF5-
+	log_k 25.238
+	delta_h 20.2924 kJ
+	-gamma 0 0
 		#                  Id:	8912704
-		#        log K source:	MTQ3.11                       
-		#      Delta H source:	MTQ3.11                       
-		#T and ionic strength:	          
-U+4 + 6F- = UF6-2
-	log_k	27.718
-	delta_h	13.8072	kJ
-	-gamma	0	0
+		#        log K source:	MTQ3.11
+		#      Delta H source:	MTQ3.11
+		#T and ionic strength:	
+U+4 + 6 F- = UF6-2
+	log_k 27.718
+	delta_h 13.8072 kJ
+	-gamma 0 0
 		#                  Id:	8912705
-		#        log K source:	MTQ3.11                       
-		#      Delta H source:	MTQ3.11                       
-		#T and ionic strength:	          
+		#        log K source:	MTQ3.11
+		#      Delta H source:	MTQ3.11
+		#T and ionic strength:	
 UO2+2 + F- = UO2F+
-	log_k	5.14
-	delta_h	1	kJ
-	-gamma	0	0
+	log_k 5.14
+	delta_h 1 kJ
+	-gamma 0 0
 		#                  Id:	8932700
-		#        log K source:	NIST46.3                      
-		#      Delta H source:	NIST46.3                      
+		#        log K source:	NIST46.3
+		#      Delta H source:	NIST46.3
 		#T and ionic strength:	 0.00 25.0
-UO2+2 + 2F- = UO2F2
-	log_k	8.6
-	delta_h	2	kJ
-	-gamma	0	0
+UO2+2 + 2 F- = UO2F2
+	log_k 8.6
+	delta_h 2 kJ
+	-gamma 0 0
 		#                  Id:	8932701
-		#        log K source:	NIST46.3                      
-		#      Delta H source:	NIST46.3                      
+		#        log K source:	NIST46.3
+		#      Delta H source:	NIST46.3
 		#T and ionic strength:	 0.00 25.0
-UO2+2 + 3F- = UO2F3-
-	log_k	11
-	delta_h	2	kJ
-	-gamma	0	0
+UO2+2 + 3 F- = UO2F3-
+	log_k 11
+	delta_h 2 kJ
+	-gamma 0 0
 		#                  Id:	8932702
-		#        log K source:	NIST46.3                      
-		#      Delta H source:	NIST46.3                      
+		#        log K source:	NIST46.3
+		#      Delta H source:	NIST46.3
 		#T and ionic strength:	 0.00 25.0
-UO2+2 + 4F- = UO2F4-2
-	log_k	11.9
-	delta_h	0.4	kJ
-	-gamma	0	0
+UO2+2 + 4 F- = UO2F4-2
+	log_k 11.9
+	delta_h 0.4 kJ
+	-gamma 0 0
 		#                  Id:	8932703
-		#        log K source:	NIST46.3                      
-		#      Delta H source:	NIST46.3                      
+		#        log K source:	NIST46.3
+		#      Delta H source:	NIST46.3
 		#T and ionic strength:	 0.00 25.0
 Be+2 + F- = BeF+
-	log_k	5.249
-	delta_h	0	kJ
-	-gamma	0	0
+	log_k 5.249
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	1102701
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	NIST46.4                      
+		#        log K source:	NIST46.4
+		#      Delta H source:	NIST46.4
 		#T and ionic strength:	 0.50 25.0
-Be+2 + 2F- = BeF2
-	log_k	9.1285
-	delta_h	-4	kJ
-	-gamma	0	0
+Be+2 + 2 F- = BeF2
+	log_k 9.1285
+	delta_h -4 kJ
+	-gamma 0 0
 		#                  Id:	1102702
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	NIST46.4                      
+		#        log K source:	NIST46.4
+		#      Delta H source:	NIST46.4
 		#T and ionic strength:	 0.50 25.0
-Be+2 + 3F- = BeF3-
-	log_k	11.9085
-	delta_h	-8	kJ
-	-gamma	0	0
+Be+2 + 3 F- = BeF3-
+	log_k 11.9085
+	delta_h -8 kJ
+	-gamma 0 0
 		#                  Id:	1102703
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	NIST46.4                      
+		#        log K source:	NIST46.4
+		#      Delta H source:	NIST46.4
 		#T and ionic strength:	 0.50 25.0
 Mg+2 + F- = MgF+
-	log_k	2.05
-	delta_h	13	kJ
-	-gamma	4.5	0
+	log_k 2.05
+	delta_h 13 kJ
+	-gamma 4.5 0
 		#                  Id:	4602700
-		#        log K source:	NIST46.3                      
-		#      Delta H source:	NIST46.3                      
+		#        log K source:	NIST46.3
+		#      Delta H source:	NIST46.3
 		#T and ionic strength:	 0.00 25.0
 Ca+2 + F- = CaF+
-	log_k	1.038
-	delta_h	14	kJ
-	-gamma	5	0
+	log_k 1.038
+	delta_h 14 kJ
+	-gamma 5 0
 		#                  Id:	1502700
-		#        log K source:	NIST46.3                      
-		#      Delta H source:	NIST46.3                      
+		#        log K source:	NIST46.3
+		#      Delta H source:	NIST46.3
 		#T and ionic strength:	 1.00 25.0
 Sr+2 + F- = SrF+
-	log_k	0.548
-	delta_h	16	kJ
-	-gamma	0	0
+	log_k 0.548
+	delta_h 16 kJ
+	-gamma 0 0
 		#                  Id:	8002701
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	NIST46.4                      
+		#        log K source:	NIST46.4
+		#      Delta H source:	NIST46.4
 		#T and ionic strength:	 1.00 25.0
 Na+ + F- = NaF
-	log_k	-0.2
-	delta_h	12	kJ
-	-gamma	0	0
+	log_k -0.2
+	delta_h 12 kJ
+	-gamma 0 0
 		#                  Id:	5002700
-		#        log K source:	NIST46.3                      
-		#      Delta H source:	NIST46.3                      
+		#        log K source:	NIST46.3
+		#      Delta H source:	NIST46.3
 		#T and ionic strength:	 0.00 25.0
-Sn(OH)2 + 2H+ + Cl- = SnCl+ + 2H2O
-	log_k	8.734
-	delta_h	0	kJ
-	-gamma	0	0
+Sn(OH)2 + 2 H+ + Cl- = SnCl+ + 2 H2O
+	log_k 8.734
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	7901801
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	NIST46.4                      
+		#        log K source:	NIST46.4
+		#      Delta H source:	NIST46.4
 		#T and ionic strength:	 0.00 25.0
-Sn(OH)2 + 2H+ + 2Cl- = SnCl2 + 2H2O
-	log_k	9.524
-	delta_h	0	kJ
-	-gamma	0	0
+Sn(OH)2 + 2 H+ + 2 Cl- = SnCl2 + 2 H2O
+	log_k 9.524
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	7901802
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	NIST46.4                      
+		#        log K source:	NIST46.4
+		#      Delta H source:	NIST46.4
 		#T and ionic strength:	 0.00 25.0
-Sn(OH)2 + 2H+ + 3Cl- = SnCl3- + 2H2O
-	log_k	8.3505
-	delta_h	0	kJ
-	-gamma	0	0
+Sn(OH)2 + 2 H+ + 3 Cl- = SnCl3- + 2 H2O
+	log_k 8.3505
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	7901803
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	NIST46.4                      
+		#        log K source:	NIST46.4
+		#      Delta H source:	NIST46.4
 		#T and ionic strength:	 2.00 25.0
 Pb+2 + Cl- = PbCl+
-	log_k	1.55
-	delta_h	8.7	kJ
-	-gamma	0	0
+	log_k 1.55
+	delta_h 8.7 kJ
+	-gamma 0 0
 		#                  Id:	6001800
-		#        log K source:	NIST46.3                      
-		#      Delta H source:	NIST46.3                      
+		#        log K source:	NIST46.3
+		#      Delta H source:	NIST46.3
 		#T and ionic strength:	 0.00 25.0
-Pb+2 + 2Cl- = PbCl2
-	log_k	2.2
-	delta_h	12	kJ
-	-gamma	0	0
+Pb+2 + 2 Cl- = PbCl2
+	log_k 2.2
+	delta_h 12 kJ
+	-gamma 0 0
 		#                  Id:	6001801
-		#        log K source:	NIST46.3                      
-		#      Delta H source:	NIST46.3                      
+		#        log K source:	NIST46.3
+		#      Delta H source:	NIST46.3
 		#T and ionic strength:	 0.00 25.0
-Pb+2 + 3Cl- = PbCl3-
-	log_k	1.8
-	delta_h	4	kJ
-	-gamma	0	0
+Pb+2 + 3 Cl- = PbCl3-
+	log_k 1.8
+	delta_h 4 kJ
+	-gamma 0 0
 		#                  Id:	6001802
-		#        log K source:	NIST46.3                      
-		#      Delta H source:	NIST46.3                      
+		#        log K source:	NIST46.3
+		#      Delta H source:	NIST46.3
 		#T and ionic strength:	 0.00 25.0
-Pb+2 + 4Cl- = PbCl4-2
-	log_k	1.46
-	delta_h	14.7695	kJ
-	-gamma	0	0
+Pb+2 + 4 Cl- = PbCl4-2
+	log_k 1.46
+	delta_h 14.7695 kJ
+	-gamma 0 0
 		#                  Id:	6001803
-		#        log K source:	SCD3.02 (1984 SEa)            
-		#      Delta H source:	MTQ3.11                       
+		#        log K source:	SCD3.02 (1984 SEa)
+		#      Delta H source:	MTQ3.11
 		#T and ionic strength:	 0.00 25.0
 Tl+ + Cl- = TlCl
-	log_k	0.51
-	delta_h	-6.2	kJ
-	-gamma	0	0
+	log_k 0.51
+	delta_h -6.2 kJ
+	-gamma 0 0
 		#                  Id:	8701800
-		#        log K source:	NIST46.3                      
-		#      Delta H source:	NIST46.3                      
+		#        log K source:	NIST46.3
+		#      Delta H source:	NIST46.3
 		#T and ionic strength:	 0.00 25.0
-Tl+ + 2Cl- = TlCl2-
-	log_k	0.28
-	delta_h	0	kJ
-	-gamma	0	0
+Tl+ + 2 Cl- = TlCl2-
+	log_k 0.28
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	8701801
-		#        log K source:	SCD3.02 (1992 RAb)            
-		#      Delta H source:	MTQ3.11                       
+		#        log K source:	SCD3.02 (1992 RAb)
+		#      Delta H source:	MTQ3.11
 		#T and ionic strength:	 0.00 25.0
-Tl(OH)3 + 3H+ + Cl- = TlCl+2 + 3H2O
-	log_k	11.011
-	delta_h	0	kJ
-	-gamma	0	0
+Tl(OH)3 + 3 H+ + Cl- = TlCl+2 + 3 H2O
+	log_k 11.011
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	8711800
-		#        log K source:	NIST46.3                      
-		#      Delta H source:	NIST46.3                      
+		#        log K source:	NIST46.3
+		#      Delta H source:	NIST46.3
 		#T and ionic strength:	 0.00 25.0
-Tl(OH)3 + 3H+ + 2Cl- = TlCl2+ + 3H2O
-	log_k	16.771
-	delta_h	0	kJ
-	-gamma	0	0
+Tl(OH)3 + 3 H+ + 2 Cl- = TlCl2+ + 3 H2O
+	log_k 16.771
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	8711801
-		#        log K source:	NIST46.3                      
-		#      Delta H source:	NIST46.3                      
+		#        log K source:	NIST46.3
+		#      Delta H source:	NIST46.3
 		#T and ionic strength:	 0.00 25.0
-Tl(OH)3 + 3H+ + 3Cl- = TlCl3 + 3H2O
-	log_k	19.791
-	delta_h	0	kJ
-	-gamma	0	0
+Tl(OH)3 + 3 H+ + 3 Cl- = TlCl3 + 3 H2O
+	log_k 19.791
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	8711802
-		#        log K source:	NIST46.3                      
-		#      Delta H source:	NIST46.3                      
+		#        log K source:	NIST46.3
+		#      Delta H source:	NIST46.3
 		#T and ionic strength:	 0.00 25.0
-Tl(OH)3 + 3H+ + 4Cl- = TlCl4- + 3H2O
-	log_k	21.591
-	delta_h	0	kJ
-	-gamma	0	0
+Tl(OH)3 + 3 H+ + 4 Cl- = TlCl4- + 3 H2O
+	log_k 21.591
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	8711803
-		#        log K source:	NIST46.3                      
-		#      Delta H source:	NIST46.3                      
+		#        log K source:	NIST46.3
+		#      Delta H source:	NIST46.3
 		#T and ionic strength:	 0.00 25.0
-Tl(OH)3 + Cl- + 2H+ = TlOHCl+ + 2H2O
-	log_k	10.629
-	delta_h	0	kJ
-	-gamma	0	0
+Tl(OH)3 + Cl- + 2 H+ = TlOHCl+ + 2 H2O
+	log_k 10.629
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	8711804
-		#        log K source:	MTQ3.11                       
-		#      Delta H source:	MTQ3.11                       
-		#T and ionic strength:	          
+		#        log K source:	MTQ3.11
+		#      Delta H source:	MTQ3.11
+		#T and ionic strength:	
 Zn+2 + Cl- = ZnCl+
-	log_k	0.4
-	delta_h	5.4	kJ
-	-gamma	4	0
+	log_k 0.4
+	delta_h 5.4 kJ
+	-gamma 4 0
 		#                  Id:	9501800
-		#        log K source:	NIST46.3                      
-		#      Delta H source:	NIST46.3                      
+		#        log K source:	NIST46.3
+		#      Delta H source:	NIST46.3
 		#T and ionic strength:	 0.00 25.0
-Zn+2 + 2Cl- = ZnCl2
-	log_k	0.6
-	delta_h	37	kJ
-	-gamma	0	0
+Zn+2 + 2 Cl- = ZnCl2
+	log_k 0.6
+	delta_h 37 kJ
+	-gamma 0 0
 		#                  Id:	9501801
-		#        log K source:	NIST46.3                      
-		#      Delta H source:	NIST46.3                      
+		#        log K source:	NIST46.3
+		#      Delta H source:	NIST46.3
 		#T and ionic strength:	 0.00 25.0
-Zn+2 + 3Cl- = ZnCl3-
-	log_k	0.5
-	delta_h	39.999	kJ
-	-gamma	4	0
+Zn+2 + 3 Cl- = ZnCl3-
+	log_k 0.5
+	delta_h 39.999 kJ
+	-gamma 4 0
 		#                  Id:	9501802
-		#        log K source:	MTQ3.11                       
-		#      Delta H source:	MTQ3.11                       
-		#T and ionic strength:	          
-Zn+2 + 4Cl- = ZnCl4-2
-	log_k	0.199
-	delta_h	45.8566	kJ
-	-gamma	5	0
+		#        log K source:	MTQ3.11
+		#      Delta H source:	MTQ3.11
+		#T and ionic strength:	
+Zn+2 + 4 Cl- = ZnCl4-2
+	log_k 0.199
+	delta_h 45.8566 kJ
+	-gamma 5 0
 		#                  Id:	9501803
-		#        log K source:	MTQ3.11                       
-		#      Delta H source:	MTQ3.11                       
-		#T and ionic strength:	          
+		#        log K source:	MTQ3.11
+		#      Delta H source:	MTQ3.11
+		#T and ionic strength:	
 Zn+2 + H2O + Cl- = ZnOHCl + H+
-	log_k	-7.48
-	delta_h	0	kJ
-	-gamma	0	0
+	log_k -7.48
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	9501804
-		#        log K source:	MTQ3.11                       
-		#      Delta H source:	MTQ3.11                       
-		#T and ionic strength:	          
+		#        log K source:	MTQ3.11
+		#      Delta H source:	MTQ3.11
+		#T and ionic strength:	
 Cd+2 + Cl- = CdCl+
-	log_k	1.98
-	delta_h	1	kJ
-	-gamma	0	0
+	log_k 1.98
+	delta_h 1 kJ
+	-gamma 0 0
 		#                  Id:	1601800
-		#        log K source:	NIST46.3                      
-		#      Delta H source:	NIST46.3                      
+		#        log K source:	NIST46.3
+		#      Delta H source:	NIST46.3
 		#T and ionic strength:	 0.00 25.0
-Cd+2 + 2Cl- = CdCl2
-	log_k	2.6
-	delta_h	3	kJ
-	-gamma	0	0
+Cd+2 + 2 Cl- = CdCl2
+	log_k 2.6
+	delta_h 3 kJ
+	-gamma 0 0
 		#                  Id:	1601801
-		#        log K source:	NIST46.3                      
-		#      Delta H source:	NIST46.3                      
+		#        log K source:	NIST46.3
+		#      Delta H source:	NIST46.3
 		#T and ionic strength:	 0.00 25.0
-Cd+2 + 3Cl- = CdCl3-
-	log_k	2.4
-	delta_h	10	kJ
-	-gamma	0	0
+Cd+2 + 3 Cl- = CdCl3-
+	log_k 2.4
+	delta_h 10 kJ
+	-gamma 0 0
 		#                  Id:	1601802
-		#        log K source:	NIST46.3                      
-		#      Delta H source:	NIST46.3                      
+		#        log K source:	NIST46.3
+		#      Delta H source:	NIST46.3
 		#T and ionic strength:	 0.00 25.0
 Cd+2 + H2O + Cl- = CdOHCl + H+
-	log_k	-7.404
-	delta_h	18.2213	kJ
-	-gamma	0	0
+	log_k -7.404
+	delta_h 18.2213 kJ
+	-gamma 0 0
 		#                  Id:	1601803
-		#        log K source:	MTQ3.11                       
-		#      Delta H source:	MTQ3.11                       
-		#T and ionic strength:	          
-Hg(OH)2 + 2H+ + Cl- = HgCl+ + 2H2O
-	log_k	13.494
-	delta_h	-62.72	kJ
-	-gamma	0	0
+		#        log K source:	MTQ3.11
+		#      Delta H source:	MTQ3.11
+		#T and ionic strength:	
+Hg(OH)2 + 2 H+ + Cl- = HgCl+ + 2 H2O
+	log_k 13.494
+	delta_h -62.72 kJ
+	-gamma 0 0
 		#                  Id:	3611800
-		#        log K source:	NIST46.3                      
-		#      Delta H source:	NIST46.3                      
+		#        log K source:	NIST46.3
+		#      Delta H source:	NIST46.3
 		#T and ionic strength:	 0.00 25.0
-Hg(OH)2 + 2H+ + 2Cl- = HgCl2 + 2H2O
-	log_k	20.194
-	delta_h	-92.42	kJ
-	-gamma	0	0
+Hg(OH)2 + 2 H+ + 2 Cl- = HgCl2 + 2 H2O
+	log_k 20.194
+	delta_h -92.42 kJ
+	-gamma 0 0
 		#                  Id:	3611801
-		#        log K source:	NIST46.3                      
-		#      Delta H source:	NIST46.3                      
+		#        log K source:	NIST46.3
+		#      Delta H source:	NIST46.3
 		#T and ionic strength:	 0.00 25.0
-Hg(OH)2 + 2H+ + 3Cl- = HgCl3- + 2H2O
-	log_k	21.194
-	delta_h	-94.02	kJ
-	-gamma	0	0
+Hg(OH)2 + 2 H+ + 3 Cl- = HgCl3- + 2 H2O
+	log_k 21.194
+	delta_h -94.02 kJ
+	-gamma 0 0
 		#                  Id:	3611802
-		#        log K source:	NIST46.3                      
-		#      Delta H source:	NIST46.3                      
+		#        log K source:	NIST46.3
+		#      Delta H source:	NIST46.3
 		#T and ionic strength:	 0.00 25.0
-Hg(OH)2 + 2H+ + 4Cl- = HgCl4-2 + 2H2O
-	log_k	21.794
-	delta_h	-100.72	kJ
-	-gamma	0	0
+Hg(OH)2 + 2 H+ + 4 Cl- = HgCl4-2 + 2 H2O
+	log_k 21.794
+	delta_h -100.72 kJ
+	-gamma 0 0
 		#                  Id:	3611803
-		#        log K source:	NIST46.3                      
-		#      Delta H source:	NIST46.3                      
+		#        log K source:	NIST46.3
+		#      Delta H source:	NIST46.3
 		#T and ionic strength:	 0.00 25.0
-Hg(OH)2 + Cl- + I- + 2H+ = HgClI + 2H2O
-	log_k	25.532
-	delta_h	-135.3	kJ
-	-gamma	0	0
+Hg(OH)2 + Cl- + I- + 2 H+ = HgClI + 2 H2O
+	log_k 25.532
+	delta_h -135.3 kJ
+	-gamma 0 0
 		#                  Id:	3611804
-		#        log K source:	NIST2.1.1                     
-		#      Delta H source:	NIST2.1.1                     
-		#T and ionic strength:	          
+		#        log K source:	NIST2.1.1
+		#      Delta H source:	NIST2.1.1
+		#T and ionic strength:	
 Hg(OH)2 + H+ + Cl- = HgClOH + H2O
-	log_k	10.444
-	delta_h	-42.72	kJ
-	-gamma	0	0
+	log_k 10.444
+	delta_h -42.72 kJ
+	-gamma 0 0
 		#                  Id:	3611805
-		#        log K source:	NIST46.3                      
-		#      Delta H source:	NIST46.3                      
+		#        log K source:	NIST46.3
+		#      Delta H source:	NIST46.3
 		#T and ionic strength:	 1.00 25.0
 Cu+2 + Cl- = CuCl+
-	log_k	0.2
-	delta_h	8.3	kJ
-	-gamma	4	0
+	log_k 0.2
+	delta_h 8.3 kJ
+	-gamma 4 0
 		#                  Id:	2311800
-		#        log K source:	NIST46.3                      
-		#      Delta H source:	NIST46.3                      
+		#        log K source:	NIST46.3
+		#      Delta H source:	NIST46.3
 		#T and ionic strength:	 0.00 25.0
-Cu+2 + 2Cl- = CuCl2
-	log_k	-0.26
-	delta_h	44.183	kJ
-	-gamma	0	0
+Cu+2 + 2 Cl- = CuCl2
+	log_k -0.26
+	delta_h 44.183 kJ
+	-gamma 0 0
 		#                  Id:	2311801
-		#        log K source:	SCD3.02 (1989 IPa)            
-		#      Delta H source:	MTQ3.11                       
+		#        log K source:	SCD3.02 (1989 IPa)
+		#      Delta H source:	MTQ3.11
 		#T and ionic strength:	 0.00 25.0
-Cu+2 + 3Cl- = CuCl3-
-	log_k	-2.29
-	delta_h	57.279	kJ
-	-gamma	4	0
+Cu+2 + 3 Cl- = CuCl3-
+	log_k -2.29
+	delta_h 57.279 kJ
+	-gamma 4 0
 		#                  Id:	2311802
-		#        log K source:	MTQ3.11                       
-		#      Delta H source:	MTQ3.11                       
-		#T and ionic strength:	          
-Cu+2 + 4Cl- = CuCl4-2
-	log_k	-4.59
-	delta_h	32.5515	kJ
-	-gamma	5	0
+		#        log K source:	MTQ3.11
+		#      Delta H source:	MTQ3.11
+		#T and ionic strength:	
+Cu+2 + 4 Cl- = CuCl4-2
+	log_k -4.59
+	delta_h 32.5515 kJ
+	-gamma 5 0
 		#                  Id:	2311803
-		#        log K source:	MTQ3.11                       
-		#      Delta H source:	MTQ3.11                       
-		#T and ionic strength:	          
-Cu+ + 2Cl- = CuCl2-
-	log_k	5.42
-	delta_h	-1.7573	kJ
-	-gamma	4	0
+		#        log K source:	MTQ3.11
+		#      Delta H source:	MTQ3.11
+		#T and ionic strength:	
+Cu+ + 2 Cl- = CuCl2-
+	log_k 5.42
+	delta_h -1.7573 kJ
+	-gamma 4 0
 		#                  Id:	2301800
-		#        log K source:	NIST46.3                      
-		#      Delta H source:	MTQ3.11                       
+		#        log K source:	NIST46.3
+		#      Delta H source:	MTQ3.11
 		#T and ionic strength:	 0.00 25.0
-Cu+ + 3Cl- = CuCl3-2
-	log_k	4.75
-	delta_h	1.0878	kJ
-	-gamma	5	0
+Cu+ + 3 Cl- = CuCl3-2
+	log_k 4.75
+	delta_h 1.0878 kJ
+	-gamma 5 0
 		#                  Id:	2301801
-		#        log K source:	NIST46.3                      
-		#      Delta H source:	MTQ3.11                       
+		#        log K source:	NIST46.3
+		#      Delta H source:	MTQ3.11
 		#T and ionic strength:	 0.00 25.0
 Cu+ + Cl- = CuCl
-	log_k	3.1
-	delta_h	0	kJ
-	-gamma	0	0
+	log_k 3.1
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	2301802
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	MTQ3.11                       
+		#        log K source:	NIST46.4
+		#      Delta H source:	MTQ3.11
 		#T and ionic strength:	 0.00 25.0
 Ag+ + Cl- = AgCl
-	log_k	3.31
-	delta_h	-12	kJ
-	-gamma	0	0
+	log_k 3.31
+	delta_h -12 kJ
+	-gamma 0 0
 		#                  Id:	201800
-		#        log K source:	NIST46.3                      
-		#      Delta H source:	NIST46.3                      
+		#        log K source:	NIST46.3
+		#      Delta H source:	NIST46.3
 		#T and ionic strength:	 0.00 25.0
-Ag+ + 2Cl- = AgCl2-
-	log_k	5.25
-	delta_h	-16	kJ
-	-gamma	0	0
+Ag+ + 2 Cl- = AgCl2-
+	log_k 5.25
+	delta_h -16 kJ
+	-gamma 0 0
 		#                  Id:	201801
-		#        log K source:	NIST46.3                      
-		#      Delta H source:	NIST46.3                      
+		#        log K source:	NIST46.3
+		#      Delta H source:	NIST46.3
 		#T and ionic strength:	 0.00 25.0
-Ag+ + 3Cl- = AgCl3-2
-	log_k	5.2
-	delta_h	0	kJ
-	-gamma	0	0
+Ag+ + 3 Cl- = AgCl3-2
+	log_k 5.2
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	201802
-		#        log K source:	NIST46.3                      
-		#      Delta H source:	MTQ3.11                       
+		#        log K source:	NIST46.3
+		#      Delta H source:	MTQ3.11
 		#T and ionic strength:	 0.00 25.0
-Ag+ + 4Cl- = AgCl4-3
-	log_k	5.51
-	delta_h	0	kJ
-	-gamma	0	0
+Ag+ + 4 Cl- = AgCl4-3
+	log_k 5.51
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	201803
-		#        log K source:	MTQ3.11                       
-		#      Delta H source:	MTQ3.11                       
-		#T and ionic strength:	          
+		#        log K source:	MTQ3.11
+		#      Delta H source:	MTQ3.11
+		#T and ionic strength:	
 Ni+2 + Cl- = NiCl+
-	log_k	0.408
-	delta_h	2	kJ
-	-gamma	0	0
+	log_k 0.408
+	delta_h 2 kJ
+	-gamma 0 0
 		#                  Id:	5401800
-		#        log K source:	NIST46.3                      
-		#      Delta H source:	NIST46.3                      
+		#        log K source:	NIST46.3
+		#      Delta H source:	NIST46.3
 		#T and ionic strength:	 1.00 25.0
-Ni+2 + 2Cl- = NiCl2
-	log_k	-1.89
-	delta_h	0	kJ
-	-gamma	0	0
+Ni+2 + 2 Cl- = NiCl2
+	log_k -1.89
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	5401801
-		#        log K source:	SCD3.02 (1989 IPa)            
-		#      Delta H source:	MTQ3.11                       
+		#        log K source:	SCD3.02 (1989 IPa)
+		#      Delta H source:	MTQ3.11
 		#T and ionic strength:	 0.00 25.0
 Co+2 + Cl- = CoCl+
-	log_k	0.539
-	delta_h	2	kJ
-	-gamma	0	0
+	log_k 0.539
+	delta_h 2 kJ
+	-gamma 0 0
 		#                  Id:	2001800
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	NIST46.4                      
+		#        log K source:	NIST46.4
+		#      Delta H source:	NIST46.4
 		#T and ionic strength:	 0.50 25.0
 Co+3 + Cl- = CoCl+2
-	log_k	2.3085
-	delta_h	16	kJ
-	-gamma	0	0
+	log_k 2.3085
+	delta_h 16 kJ
+	-gamma 0 0
 		#                  Id:	2011800
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	NIST46.4                      
+		#        log K source:	NIST46.4
+		#      Delta H source:	NIST46.4
 		#T and ionic strength:	 0.50 25.0
 Fe+3 + Cl- = FeCl+2
-	log_k	1.48
-	delta_h	23	kJ
-	-gamma	5	0
+	log_k 1.48
+	delta_h 23 kJ
+	-gamma 5 0
 		#                  Id:	2811800
-		#        log K source:	NIST46.3                      
-		#      Delta H source:	NIST46.3                      
+		#        log K source:	NIST46.3
+		#      Delta H source:	NIST46.3
 		#T and ionic strength:	 0.00 25.0
-Fe+3 + 2Cl- = FeCl2+
-	log_k	2.13
-	delta_h	0	kJ
-	-gamma	5	0
+Fe+3 + 2 Cl- = FeCl2+
+	log_k 2.13
+	delta_h 0 kJ
+	-gamma 5 0
 		#                  Id:	2811801
-		#        log K source:	NIST46.3                      
-		#      Delta H source:	MTQ3.11                       
+		#        log K source:	NIST46.3
+		#      Delta H source:	MTQ3.11
 		#T and ionic strength:	 0.00 25.0
-Fe+3 + 3Cl- = FeCl3
-	log_k	1.13
-	delta_h	0	kJ
-	-gamma	0	0
+Fe+3 + 3 Cl- = FeCl3
+	log_k 1.13
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	2811802
-		#        log K source:	Nord90                        
-		#      Delta H source:	MTQ3.11                       
+		#        log K source:	Nord90
+		#      Delta H source:	MTQ3.11
 		#T and ionic strength:	 0.00 25.0
 Mn+2 + Cl- = MnCl+
-	log_k	0.1
-	delta_h	0	kJ
-	-gamma	5	0
+	log_k 0.1
+	delta_h 0 kJ
+	-gamma 5 0
 		#                  Id:	4701800
-		#        log K source:	NIST46.3                      
-		#      Delta H source:	MTQ3.11                       
+		#        log K source:	NIST46.3
+		#      Delta H source:	MTQ3.11
 		#T and ionic strength:	 0.00 20.0
-Mn+2 + 2Cl- = MnCl2
-	log_k	0.25
-	delta_h	0	kJ
-	-gamma	0	0
+Mn+2 + 2 Cl- = MnCl2
+	log_k 0.25
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	4701801
-		#        log K source:	Nord90                        
-		#      Delta H source:	MTQ3.11                       
+		#        log K source:	Nord90
+		#      Delta H source:	MTQ3.11
 		#T and ionic strength:	 0.00 25.0
-Mn+2 + 3Cl- = MnCl3-
-	log_k	-0.31
-	delta_h	0	kJ
-	-gamma	5	0
+Mn+2 + 3 Cl- = MnCl3-
+	log_k -0.31
+	delta_h 0 kJ
+	-gamma 5 0
 		#                  Id:	4701802
-		#        log K source:	Nord90                        
-		#      Delta H source:	MTQ3.11                       
+		#        log K source:	Nord90
+		#      Delta H source:	MTQ3.11
 		#T and ionic strength:	 0.00 25.0
-Cr(OH)2+ + 2H+ + Cl- = CrCl+2 + 2H2O
-	log_k	9.6808
-	delta_h	-103.62	kJ
-	-gamma	0	0
+Cr(OH)2+ + 2 H+ + Cl- = CrCl+2 + 2 H2O
+	log_k 9.6808
+	delta_h -103.62 kJ
+	-gamma 0 0
 		#                  Id:	2111800
-		#        log K source:	NIST46.3                      
-		#      Delta H source:	NIST46.3                      
+		#        log K source:	NIST46.3
+		#      Delta H source:	NIST46.3
 		#T and ionic strength:	 1.00 25.0
-Cr(OH)2+ + 2Cl- + 2H+ = CrCl2+ + 2H2O
-	log_k	8.658
-	delta_h	-39.2208	kJ
-	-gamma	0	0
+Cr(OH)2+ + 2 Cl- + 2 H+ = CrCl2+ + 2 H2O
+	log_k 8.658
+	delta_h -39.2208 kJ
+	-gamma 0 0
 		#                  Id:	2111801
-		#        log K source:	MTQ3.11                       
-		#      Delta H source:	MTQ3.11                       
-		#T and ionic strength:	          
-Cr(OH)2+ + 2Cl- + H+ = CrOHCl2 + H2O
-	log_k	2.9627
-	delta_h	0	kJ
-	-gamma	0	0
+		#        log K source:	MTQ3.11
+		#      Delta H source:	MTQ3.11
+		#T and ionic strength:	
+Cr(OH)2+ + 2 Cl- + H+ = CrOHCl2 + H2O
+	log_k 2.9627
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	2111802
-		#        log K source:	MTQ3.11                       
-		#      Delta H source:	MTQ3.11                       
-		#T and ionic strength:	          
+		#        log K source:	MTQ3.11
+		#      Delta H source:	MTQ3.11
+		#T and ionic strength:	
 VO+2 + Cl- = VOCl+
-	log_k	0.448
-	delta_h	0	kJ
-	-gamma	0	0
+	log_k 0.448
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	9021800
-		#        log K source:	NIST46.3                      
-		#      Delta H source:	MTQ3.11                       
+		#        log K source:	NIST46.3
+		#      Delta H source:	MTQ3.11
 		#T and ionic strength:	 1.00 20.0
 U+4 + Cl- = UCl+3
-	log_k	1.7
-	delta_h	-20	kJ
-	-gamma	0	0
+	log_k 1.7
+	delta_h -20 kJ
+	-gamma 0 0
 		#                  Id:	8911800
-		#        log K source:	NIST46.3                      
-		#      Delta H source:	NIST46.3                      
+		#        log K source:	NIST46.3
+		#      Delta H source:	NIST46.3
 		#T and ionic strength:	 0.00 25.0
 UO2+2 + Cl- = UO2Cl+
-	log_k	0.21
-	delta_h	16	kJ
-	-gamma	0	0
+	log_k 0.21
+	delta_h 16 kJ
+	-gamma 0 0
 		#                  Id:	8931800
-		#        log K source:	NIST46.3                      
-		#      Delta H source:	NIST46.3                      
+		#        log K source:	NIST46.3
+		#      Delta H source:	NIST46.3
 		#T and ionic strength:	 0.00 25.0
 Be+2 + Cl- = BeCl+
-	log_k	0.2009
-	delta_h	0	kJ
-	-gamma	5	0
+	log_k 0.2009
+	delta_h 0 kJ
+	-gamma 5 0
 		#                  Id:	1101801
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	MTQ3.11                       
+		#        log K source:	NIST46.4
+		#      Delta H source:	MTQ3.11
 		#T and ionic strength:	 0.70 20.0
-Sn(OH)2 + 2H+ + Br- = SnBr+ + 2H2O
-	log_k	8.254
-	delta_h	0	kJ
-	-gamma	0	0
+Sn(OH)2 + 2 H+ + Br- = SnBr+ + 2 H2O
+	log_k 8.254
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	7901301
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	NIST46.4                      
+		#        log K source:	NIST46.4
+		#      Delta H source:	NIST46.4
 		#T and ionic strength:	 0.00 25.0
-Sn(OH)2 + 2H+ + 2Br- = SnBr2 + 2H2O
-	log_k	8.794
-	delta_h	0	kJ
-	-gamma	0	0
+Sn(OH)2 + 2 H+ + 2 Br- = SnBr2 + 2 H2O
+	log_k 8.794
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	7901302
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	NIST46.4                      
+		#        log K source:	NIST46.4
+		#      Delta H source:	NIST46.4
 		#T and ionic strength:	 0.00 25.0
-Sn(OH)2 + 2H+ + 3Br- = SnBr3- + 2H2O
-	log_k	7.48
-	delta_h	0	kJ
-	-gamma	0	0
+Sn(OH)2 + 2 H+ + 3 Br- = SnBr3- + 2 H2O
+	log_k 7.48
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	7901303
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	NIST46.4                      
+		#        log K source:	NIST46.4
+		#      Delta H source:	NIST46.4
 		#T and ionic strength:	 3.00 25.0
 Pb+2 + Br- = PbBr+
-	log_k	1.7
-	delta_h	8	kJ
-	-gamma	0	0
+	log_k 1.7
+	delta_h 8 kJ
+	-gamma 0 0
 		#                  Id:	6001300
-		#        log K source:	NIST46.3                      
-		#      Delta H source:	NIST46.3                      
+		#        log K source:	NIST46.3
+		#      Delta H source:	NIST46.3
 		#T and ionic strength:	 0.00 25.0
-Pb+2 + 2Br- = PbBr2
-	log_k	2.6
-	delta_h	-4	kJ
-	-gamma	0	0
+Pb+2 + 2 Br- = PbBr2
+	log_k 2.6
+	delta_h -4 kJ
+	-gamma 0 0
 		#                  Id:	6001301
-		#        log K source:	NIST46.3                      
-		#      Delta H source:	NIST46.3                      
+		#        log K source:	NIST46.3
+		#      Delta H source:	NIST46.3
 		#T and ionic strength:	 0.00 25.0
 Tl+ + Br- = TlBr
-	log_k	0.91
-	delta_h	-12	kJ
-	-gamma	0	0
+	log_k 0.91
+	delta_h -12 kJ
+	-gamma 0 0
 		#                  Id:	8701300
-		#        log K source:	NIST46.3                      
-		#      Delta H source:	NIST46.3                      
+		#        log K source:	NIST46.3
+		#      Delta H source:	NIST46.3
 		#T and ionic strength:	 0.00 25.0
-Tl+ + 2Br- = TlBr2-
-	log_k	-0.384
-	delta_h	12.36	kJ
-	-gamma	0	0
+Tl+ + 2 Br- = TlBr2-
+	log_k -0.384
+	delta_h 12.36 kJ
+	-gamma 0 0
 		#                  Id:	8701301
-		#        log K source:	NIST46.3                      
-		#      Delta H source:	NIST2.1.1                     
+		#        log K source:	NIST46.3
+		#      Delta H source:	NIST2.1.1
 		#T and ionic strength:	 4.00 25.0
 Tl+ + Br- + Cl- = TlBrCl-
-	log_k	0.8165
-	delta_h	0	kJ
-	-gamma	0	0
+	log_k 0.8165
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	8701302
-		#        log K source:	MTQ3.11                       
-		#      Delta H source:	MTQ3.11                       
-		#T and ionic strength:	          
+		#        log K source:	MTQ3.11
+		#      Delta H source:	MTQ3.11
+		#T and ionic strength:	
 Tl+ + I- + Br- = TlIBr-
-	log_k	2.185
-	delta_h	0	kJ
-	-gamma	0	0
+	log_k 2.185
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	8703802
-		#        log K source:	MTQ3.11                       
-		#      Delta H source:	MTQ3.11                       
-		#T and ionic strength:	          
-Tl(OH)3 + 3H+ + Br- = TlBr+2 + 3H2O
-	log_k	12.803
-	delta_h	0	kJ
-	-gamma	0	0
+		#        log K source:	MTQ3.11
+		#      Delta H source:	MTQ3.11
+		#T and ionic strength:	
+Tl(OH)3 + 3 H+ + Br- = TlBr+2 + 3 H2O
+	log_k 12.803
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	8711300
-		#        log K source:	NIST46.3                      
-		#      Delta H source:	MTQ3.11                       
+		#        log K source:	NIST46.3
+		#      Delta H source:	MTQ3.11
 		#T and ionic strength:	 1.00 25.0
-Tl(OH)3 + 3H+ + 2Br- = TlBr2+ + 3H2O
-	log_k	20.711
-	delta_h	0	kJ
-	-gamma	0	0
+Tl(OH)3 + 3 H+ + 2 Br- = TlBr2+ + 3 H2O
+	log_k 20.711
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	8711301
-		#        log K source:	NIST46.3                      
-		#      Delta H source:	MTQ3.11                       
+		#        log K source:	NIST46.3
+		#      Delta H source:	MTQ3.11
 		#T and ionic strength:	 1.00 25.0
-Tl(OH)3 + 3Br- + 3H+ = TlBr3 + 3H2O
-	log_k	27.0244
-	delta_h	0	kJ
-	-gamma	0	0
+Tl(OH)3 + 3 Br- + 3 H+ = TlBr3 + 3 H2O
+	log_k 27.0244
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	8711302
-		#        log K source:	MTQ3.11                       
-		#      Delta H source:	MTQ3.11                       
-		#T and ionic strength:	          
-Tl(OH)3 + 4Br- + 3H+ = TlBr4- + 3H2O
-	log_k	31.1533
-	delta_h	0	kJ
-	-gamma	0	0
+		#        log K source:	MTQ3.11
+		#      Delta H source:	MTQ3.11
+		#T and ionic strength:	
+Tl(OH)3 + 4 Br- + 3 H+ = TlBr4- + 3 H2O
+	log_k 31.1533
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	8711303
-		#        log K source:	MTQ3.11                       
-		#      Delta H source:	MTQ3.11                       
-		#T and ionic strength:	          
+		#        log K source:	MTQ3.11
+		#      Delta H source:	MTQ3.11
+		#T and ionic strength:	
 Zn+2 + Br- = ZnBr+
-	log_k	-0.07
-	delta_h	1	kJ
-	-gamma	0	0
+	log_k -0.07
+	delta_h 1 kJ
+	-gamma 0 0
 		#                  Id:	9501300
-		#        log K source:	NIST46.3                      
-		#      Delta H source:	NIST46.3                      
+		#        log K source:	NIST46.3
+		#      Delta H source:	NIST46.3
 		#T and ionic strength:	 0.00 25.0
-Zn+2 + 2Br- = ZnBr2
-	log_k	-0.98
-	delta_h	0	kJ
-	-gamma	0	0
+Zn+2 + 2 Br- = ZnBr2
+	log_k -0.98
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	9501301
-		#        log K source:	MTQ3.11                       
-		#      Delta H source:	MTQ3.11                       
-		#T and ionic strength:	          
+		#        log K source:	MTQ3.11
+		#      Delta H source:	MTQ3.11
+		#T and ionic strength:	
 Cd+2 + Br- = CdBr+
-	log_k	2.15
-	delta_h	-3	kJ
-	-gamma	0	0
+	log_k 2.15
+	delta_h -3 kJ
+	-gamma 0 0
 		#                  Id:	1601300
-		#        log K source:	NIST46.3                      
-		#      Delta H source:	NIST46.3                      
+		#        log K source:	NIST46.3
+		#      Delta H source:	NIST46.3
 		#T and ionic strength:	 0.00 25.0
-Cd+2 + 2Br- = CdBr2
-	log_k	3
-	delta_h	-3	kJ
-	-gamma	0	0
+Cd+2 + 2 Br- = CdBr2
+	log_k 3
+	delta_h -3 kJ
+	-gamma 0 0
 		#                  Id:	1601301
-		#        log K source:	NIST46.3                      
-		#      Delta H source:	NIST46.3                      
+		#        log K source:	NIST46.3
+		#      Delta H source:	NIST46.3
 		#T and ionic strength:	 0.00 25.0
-Hg(OH)2 + 2H+ + Br- = HgBr+ + 2H2O
-	log_k	15.803
-	delta_h	-81.92	kJ
-	-gamma	0	0
+Hg(OH)2 + 2 H+ + Br- = HgBr+ + 2 H2O
+	log_k 15.803
+	delta_h -81.92 kJ
+	-gamma 0 0
 		#                  Id:	3611301
-		#        log K source:	NIST46.3                      
-		#      Delta H source:	NIST46.3                      
+		#        log K source:	NIST46.3
+		#      Delta H source:	NIST46.3
 		#T and ionic strength:	 0.50 25.0
-Hg(OH)2 + 2H+ + 2Br- = HgBr2 + 2H2O
-	log_k	24.2725
-	delta_h	-127.12	kJ
-	-gamma	0	0
+Hg(OH)2 + 2 H+ + 2 Br- = HgBr2 + 2 H2O
+	log_k 24.2725
+	delta_h -127.12 kJ
+	-gamma 0 0
 		#                  Id:	3611302
-		#        log K source:	NIST46.3                      
-		#      Delta H source:	NIST46.3                      
+		#        log K source:	NIST46.3
+		#      Delta H source:	NIST46.3
 		#T and ionic strength:	 0.50 25.0
-Hg(OH)2 + 2H+ + 3Br- = HgBr3- + 2H2O
-	log_k	26.7025
-	delta_h	-138.82	kJ
-	-gamma	0	0
+Hg(OH)2 + 2 H+ + 3 Br- = HgBr3- + 2 H2O
+	log_k 26.7025
+	delta_h -138.82 kJ
+	-gamma 0 0
 		#                  Id:	3611303
-		#        log K source:	NIST46.3                      
-		#      Delta H source:	NIST46.3                      
+		#        log K source:	NIST46.3
+		#      Delta H source:	NIST46.3
 		#T and ionic strength:	 0.50 25.0
-Hg(OH)2 + 2H+ + 4Br- = HgBr4-2 + 2H2O
-	log_k	27.933
-	delta_h	-153.72	kJ
-	-gamma	0	0
+Hg(OH)2 + 2 H+ + 4 Br- = HgBr4-2 + 2 H2O
+	log_k 27.933
+	delta_h -153.72 kJ
+	-gamma 0 0
 		#                  Id:	3611304
-		#        log K source:	NIST46.3                      
-		#      Delta H source:	NIST46.3                      
+		#        log K source:	NIST46.3
+		#      Delta H source:	NIST46.3
 		#T and ionic strength:	 0.50 25.0
-Hg(OH)2 + Br- + Cl- + 2H+ = HgBrCl + 2H2O
-	log_k	22.1811
-	delta_h	-113.77	kJ
-	-gamma	0	0
+Hg(OH)2 + Br- + Cl- + 2 H+ = HgBrCl + 2 H2O
+	log_k 22.1811
+	delta_h -113.77 kJ
+	-gamma 0 0
 		#                  Id:	3611305
-		#        log K source:	NIST2.1.1                     
-		#      Delta H source:	NIST2.1.1                     
-		#T and ionic strength:	          
-Hg(OH)2 + Br- + I- + 2H+ = HgBrI + 2H2O
-	log_k	27.3133
-	delta_h	-151.27	kJ
-	-gamma	0	0
+		#        log K source:	NIST2.1.1
+		#      Delta H source:	NIST2.1.1
+		#T and ionic strength:	
+Hg(OH)2 + Br- + I- + 2 H+ = HgBrI + 2 H2O
+	log_k 27.3133
+	delta_h -151.27 kJ
+	-gamma 0 0
 		#                  Id:	3611306
-		#        log K source:	NIST2.1.1                     
-		#      Delta H source:	NIST2.1.1                     
-		#T and ionic strength:	          
-Hg(OH)2 + Br- + 3I- + 2H+ = HgBrI3-2 + 2H2O
-	log_k	34.2135
-	delta_h	0	kJ
-	-gamma	0	0
+		#        log K source:	NIST2.1.1
+		#      Delta H source:	NIST2.1.1
+		#T and ionic strength:	
+Hg(OH)2 + Br- + 3 I- + 2 H+ = HgBrI3-2 + 2 H2O
+	log_k 34.2135
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	3611307
-		#        log K source:	MTQ3.11                       
-		#      Delta H source:	MTQ3.11                       
-		#T and ionic strength:	          
-Hg(OH)2 + 2Br- + 2I- + 2H+ = HgBr2I2-2 + 2H2O
-	log_k	32.3994
-	delta_h	0	kJ
-	-gamma	0	0
+		#        log K source:	MTQ3.11
+		#      Delta H source:	MTQ3.11
+		#T and ionic strength:	
+Hg(OH)2 + 2 Br- + 2 I- + 2 H+ = HgBr2I2-2 + 2 H2O
+	log_k 32.3994
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	3611308
-		#        log K source:	MTQ3.11                       
-		#      Delta H source:	MTQ3.11                       
-		#T and ionic strength:	          
-Hg(OH)2 + 3Br- + I- + 2H+ = HgBr3I-2 + 2H2O
-	log_k	30.1528
-	delta_h	0	kJ
-	-gamma	0	0
+		#        log K source:	MTQ3.11
+		#      Delta H source:	MTQ3.11
+		#T and ionic strength:	
+Hg(OH)2 + 3 Br- + I- + 2 H+ = HgBr3I-2 + 2 H2O
+	log_k 30.1528
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	3611309
-		#        log K source:	MTQ3.11                       
-		#      Delta H source:	MTQ3.11                       
-		#T and ionic strength:	          
+		#        log K source:	MTQ3.11
+		#      Delta H source:	MTQ3.11
+		#T and ionic strength:	
 Hg(OH)2 + H+ + Br- = HgBrOH + H2O
-	log_k	12.433
-	delta_h	0	kJ
-	-gamma	0	0
+	log_k 12.433
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	3613301
-		#        log K source:	NIST46.3                      
-		#      Delta H source:	MTQ3.11                       
+		#        log K source:	NIST46.3
+		#      Delta H source:	MTQ3.11
 		#T and ionic strength:	 0.50 25.0
 Ag+ + Br- = AgBr
-	log_k	4.6
-	delta_h	0	kJ
-	-gamma	0	0
+	log_k 4.6
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	201300
-		#        log K source:	NIST46.3                      
-		#      Delta H source:	MTQ3.11                       
+		#        log K source:	NIST46.3
+		#      Delta H source:	MTQ3.11
 		#T and ionic strength:	 0.00 25.0
-Ag+ + 2Br- = AgBr2-
-	log_k	7.5
-	delta_h	0	kJ
-	-gamma	0	0
+Ag+ + 2 Br- = AgBr2-
+	log_k 7.5
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	201301
-		#        log K source:	NIST46.3                      
-		#      Delta H source:	MTQ3.11                       
+		#        log K source:	NIST46.3
+		#      Delta H source:	MTQ3.11
 		#T and ionic strength:	 0.00 25.0
-Ag+ + 3Br- = AgBr3-2
-	log_k	8.1
-	delta_h	0	kJ
-	-gamma	0	0
+Ag+ + 3 Br- = AgBr3-2
+	log_k 8.1
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	201302
-		#        log K source:	NIST46.3                      
-		#      Delta H source:	MTQ3.11                       
+		#        log K source:	NIST46.3
+		#      Delta H source:	MTQ3.11
 		#T and ionic strength:	 0.00 25.0
 Ni+2 + Br- = NiBr+
-	log_k	0.5
-	delta_h	0	kJ
-	-gamma	0	0
+	log_k 0.5
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	5401300
-		#        log K source:	MTQ3.11                       
-		#      Delta H source:	MTQ3.11                       
-		#T and ionic strength:	          
-Cr(OH)2+ + Br- + 2H+ = CrBr+2 + 2H2O
-	log_k	7.5519
-	delta_h	-46.9068	kJ
-	-gamma	0	0
+		#        log K source:	MTQ3.11
+		#      Delta H source:	MTQ3.11
+		#T and ionic strength:	
+Cr(OH)2+ + Br- + 2 H+ = CrBr+2 + 2 H2O
+	log_k 7.5519
+	delta_h -46.9068 kJ
+	-gamma 0 0
 		#                  Id:	2111300
-		#        log K source:	MTQ3.11                       
-		#      Delta H source:	MTQ3.11                       
-		#T and ionic strength:	          
+		#        log K source:	MTQ3.11
+		#      Delta H source:	MTQ3.11
+		#T and ionic strength:	
 Be+2 + Br- = BeBr+
-	log_k	0.1009
-	delta_h	0	kJ
-	-gamma	5	0
+	log_k 0.1009
+	delta_h 0 kJ
+	-gamma 5 0
 		#                  Id:	1101301
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	MTQ3.11                       
+		#        log K source:	NIST46.4
+		#      Delta H source:	MTQ3.11
 		#T and ionic strength:	 0.70 20.0
 Pb+2 + I- = PbI+
-	log_k	2
-	delta_h	0	kJ
-	-gamma	0	0
+	log_k 2
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	6003800
-		#        log K source:	NIST46.3                      
-		#      Delta H source:	MTQ3.11                       
+		#        log K source:	NIST46.3
+		#      Delta H source:	MTQ3.11
 		#T and ionic strength:	 0.00 25.0
-Pb+2 + 2I- = PbI2
-	log_k	3.2
-	delta_h	0	kJ
-	-gamma	0	0
+Pb+2 + 2 I- = PbI2
+	log_k 3.2
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	6003801
-		#        log K source:	NIST46.3                      
-		#      Delta H source:	MTQ3.11                       
+		#        log K source:	NIST46.3
+		#      Delta H source:	MTQ3.11
 		#T and ionic strength:	 0.00 25.0
 Tl+ + I- = TlI
-	log_k	1.4279
-	delta_h	0	kJ
-	-gamma	0	0
+	log_k 1.4279
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	8703800
-		#        log K source:	MTQ3.11                       
-		#      Delta H source:	MTQ3.11                       
-		#T and ionic strength:	          
-Tl+ + 2I- = TlI2-
-	log_k	1.8588
-	delta_h	0	kJ
-	-gamma	0	0
+		#        log K source:	MTQ3.11
+		#      Delta H source:	MTQ3.11
+		#T and ionic strength:	
+Tl+ + 2 I- = TlI2-
+	log_k 1.8588
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	8703801
-		#        log K source:	MTQ3.11                       
-		#      Delta H source:	MTQ3.11                       
-		#T and ionic strength:	          
-Tl(OH)3 + 4I- + 3H+ = TlI4- + 3H2O
-	log_k	34.7596
-	delta_h	0	kJ
-	-gamma	0	0
+		#        log K source:	MTQ3.11
+		#      Delta H source:	MTQ3.11
+		#T and ionic strength:	
+Tl(OH)3 + 4 I- + 3 H+ = TlI4- + 3 H2O
+	log_k 34.7596
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	8713800
-		#        log K source:	MTQ3.11                       
-		#      Delta H source:	MTQ3.11                       
-		#T and ionic strength:	          
+		#        log K source:	MTQ3.11
+		#      Delta H source:	MTQ3.11
+		#T and ionic strength:	
 Zn+2 + I- = ZnI+
-	log_k	-2.0427
-	delta_h	-4	kJ
-	-gamma	0	0
+	log_k -2.0427
+	delta_h -4 kJ
+	-gamma 0 0
 		#                  Id:	9503800
-		#        log K source:	NIST46.3                      
-		#      Delta H source:	NIST46.3                      
+		#        log K source:	NIST46.3
+		#      Delta H source:	NIST46.3
 		#T and ionic strength:	 3.00 25.0
-Zn+2 + 2I- = ZnI2
-	log_k	-1.69
-	delta_h	0	kJ
-	-gamma	0	0
+Zn+2 + 2 I- = ZnI2
+	log_k -1.69
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	9503801
-		#        log K source:	MTQ3.11                       
-		#      Delta H source:	MTQ3.11                       
-		#T and ionic strength:	          
+		#        log K source:	MTQ3.11
+		#      Delta H source:	MTQ3.11
+		#T and ionic strength:	
 Cd+2 + I- = CdI+
-	log_k	2.28
-	delta_h	-9.6	kJ
-	-gamma	0	0
+	log_k 2.28
+	delta_h -9.6 kJ
+	-gamma 0 0
 		#                  Id:	1603800
-		#        log K source:	NIST46.3                      
-		#      Delta H source:	NIST46.3                      
+		#        log K source:	NIST46.3
+		#      Delta H source:	NIST46.3
 		#T and ionic strength:	 0.00 25.0
-Cd+2 + 2I- = CdI2
-	log_k	3.92
-	delta_h	-12	kJ
-	-gamma	0	0
+Cd+2 + 2 I- = CdI2
+	log_k 3.92
+	delta_h -12 kJ
+	-gamma 0 0
 		#                  Id:	1603801
-		#        log K source:	NIST46.3                      
-		#      Delta H source:	NIST46.3                      
+		#        log K source:	NIST46.3
+		#      Delta H source:	NIST46.3
 		#T and ionic strength:	 0.00 25.0
-Hg(OH)2 + 2H+ + I- = HgI+ + 2H2O
-	log_k	19.603
-	delta_h	-111.22	kJ
-	-gamma	0	0
+Hg(OH)2 + 2 H+ + I- = HgI+ + 2 H2O
+	log_k 19.603
+	delta_h -111.22 kJ
+	-gamma 0 0
 		#                  Id:	3613801
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	NIST46.4                      
+		#        log K source:	NIST46.4
+		#      Delta H source:	NIST46.4
 		#T and ionic strength:	 0.50 25.0
-Hg(OH)2 + 2H+ + 2I- = HgI2 + 2H2O
-	log_k	30.8225
-	delta_h	-182.72	kJ
-	-gamma	0	0
+Hg(OH)2 + 2 H+ + 2 I- = HgI2 + 2 H2O
+	log_k 30.8225
+	delta_h -182.72 kJ
+	-gamma 0 0
 		#                  Id:	3613802
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	NIST46.4                      
+		#        log K source:	NIST46.4
+		#      Delta H source:	NIST46.4
 		#T and ionic strength:	 0.50 25.0
-Hg(OH)2 + 2H+ + 3I- = HgI3- + 2H2O
-	log_k	34.6025
-	delta_h	-194.22	kJ
-	-gamma	0	0
+Hg(OH)2 + 2 H+ + 3 I- = HgI3- + 2 H2O
+	log_k 34.6025
+	delta_h -194.22 kJ
+	-gamma 0 0
 		#                  Id:	3613803
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	NIST2.1.1                     
+		#        log K source:	NIST46.4
+		#      Delta H source:	NIST2.1.1
 		#T and ionic strength:	 0.50 25.0
-Hg(OH)2 + 2H+ + 4I- = HgI4-2 + 2H2O
-	log_k	36.533
-	delta_h	-220.72	kJ
-	-gamma	0	0
+Hg(OH)2 + 2 H+ + 4 I- = HgI4-2 + 2 H2O
+	log_k 36.533
+	delta_h -220.72 kJ
+	-gamma 0 0
 		#                  Id:	3613804
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	NIST46.4                      
+		#        log K source:	NIST46.4
+		#      Delta H source:	NIST46.4
 		#T and ionic strength:	 0.50 25.0
 Ag+ + I- = AgI
-	log_k	6.6
-	delta_h	0	kJ
-	-gamma	0	0
+	log_k 6.6
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	203800
-		#        log K source:	NIST46.3                      
-		#      Delta H source:	MTQ3.11                       
+		#        log K source:	NIST46.3
+		#      Delta H source:	MTQ3.11
 		#T and ionic strength:	 0.00 18.0
-Ag+ + 2I- = AgI2-
-	log_k	11.7
-	delta_h	0	kJ
-	-gamma	0	0
+Ag+ + 2 I- = AgI2-
+	log_k 11.7
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	203801
-		#        log K source:	NIST46.3                      
-		#      Delta H source:	MTQ3.11                       
+		#        log K source:	NIST46.3
+		#      Delta H source:	MTQ3.11
 		#T and ionic strength:	 0.00 18.0
-Ag+ + 3I- = AgI3-2
-	log_k	12.6
-	delta_h	-122	kJ
-	-gamma	0	0
+Ag+ + 3 I- = AgI3-2
+	log_k 12.6
+	delta_h -122 kJ
+	-gamma 0 0
 		#                  Id:	203802
-		#        log K source:	NIST46.3                      
-		#      Delta H source:	NIST46.3                      
+		#        log K source:	NIST46.3
+		#      Delta H source:	NIST46.3
 		#T and ionic strength:	 0.00 25.0
-Ag+ + 4I- = AgI4-3
-	log_k	14.229
-	delta_h	0	kJ
-	-gamma	0	0
+Ag+ + 4 I- = AgI4-3
+	log_k 14.229
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	203803
-		#        log K source:	NIST46.3                      
-		#      Delta H source:	MTQ3.11                       
+		#        log K source:	NIST46.3
+		#      Delta H source:	MTQ3.11
 		#T and ionic strength:	 2.00 25.0
-Cr(OH)2+ + I- + 2H+ = CrI+2 + 2H2O
-	log_k	4.8289
-	delta_h	0	kJ
-	-gamma	0	0
+Cr(OH)2+ + I- + 2 H+ = CrI+2 + 2 H2O
+	log_k 4.8289
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	2113800
-		#        log K source:	MTQ3.11                       
-		#      Delta H source:	MTQ3.11                       
-		#T and ionic strength:	          
+		#        log K source:	MTQ3.11
+		#      Delta H source:	MTQ3.11
+		#T and ionic strength:	
 H+ + HS- = H2S
-	log_k	7.02
-	delta_h	-22	kJ
-	-gamma	0	0
+	log_k 7.02
+	delta_h -22 kJ
+	-gamma 0 0
 		#                  Id:	3307300
-		#        log K source:	NIST46.3                      
-		#      Delta H source:	NIST46.3                      
+		#        log K source:	NIST46.3
+		#      Delta H source:	NIST46.3
 		#T and ionic strength:	 0.00 25.0
-Pb+2 + 2HS- = Pb(HS)2
-	log_k	15.27
-	delta_h	0	kJ
-	-gamma	0	0
+Pb+2 + 2 HS- = Pb(HS)2
+	log_k 15.27
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	6007300
-		#        log K source:	MTQ3.11                       
-		#      Delta H source:	MTQ3.11                       
-		#T and ionic strength:	          
-Pb+2 + 3HS- = Pb(HS)3-
-	log_k	16.57
-	delta_h	0	kJ
-	-gamma	0	0
+		#        log K source:	MTQ3.11
+		#      Delta H source:	MTQ3.11
+		#T and ionic strength:	
+Pb+2 + 3 HS- = Pb(HS)3-
+	log_k 16.57
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	6007301
-		#        log K source:	MTQ3.11                       
-		#      Delta H source:	MTQ3.11                       
-		#T and ionic strength:	          
+		#        log K source:	MTQ3.11
+		#      Delta H source:	MTQ3.11
+		#T and ionic strength:	
 Tl+ + HS- = TlHS
-	log_k	2.474
-	delta_h	0	kJ
-	-gamma	0	0
+	log_k 2.474
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	8707300
-		#        log K source:	NIST46.3                      
-		#      Delta H source:	MTQ3.11                       
+		#        log K source:	NIST46.3
+		#      Delta H source:	MTQ3.11
 		#T and ionic strength:	 1.00 25.0
-2Tl+ + HS- = Tl2HS+
-	log_k	5.974
-	delta_h	0	kJ
-	-gamma	0	0
+2 Tl+ + HS- = Tl2HS+
+	log_k 5.974
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	8707301
-		#        log K source:	NIST46.3                      
-		#      Delta H source:	MTQ3.11                       
+		#        log K source:	NIST46.3
+		#      Delta H source:	MTQ3.11
 		#T and ionic strength:	 1.00 25.0
-2Tl+ + 3HS- + H2O = Tl2OH(HS)3-2 + H+
-	log_k	1.0044
-	delta_h	0	kJ
-	-gamma	0	0
+2 Tl+ + 3 HS- + H2O = Tl2OH(HS)3-2 + H+
+	log_k 1.0044
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	8707302
-		#        log K source:	MTQ3.11                       
-		#      Delta H source:	MTQ3.11                       
-		#T and ionic strength:	          
-2Tl+ + 2HS- + 2H2O = Tl2(OH)2(HS)2-2 + 2H+
-	log_k	-11.0681
-	delta_h	0	kJ
-	-gamma	0	0
+		#        log K source:	MTQ3.11
+		#      Delta H source:	MTQ3.11
+		#T and ionic strength:	
+2 Tl+ + 2 HS- + 2 H2O = Tl2(OH)2(HS)2-2 + 2 H+
+	log_k -11.0681
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	8707303
-		#        log K source:	MTQ3.11                       
-		#      Delta H source:	MTQ3.11                       
-		#T and ionic strength:	          
-Zn+2 + 2HS- = Zn(HS)2
-	log_k	12.82
-	delta_h	0	kJ
-	-gamma	0	0
+		#        log K source:	MTQ3.11
+		#      Delta H source:	MTQ3.11
+		#T and ionic strength:	
+Zn+2 + 2 HS- = Zn(HS)2
+	log_k 12.82
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	9507300
-		#        log K source:	DHa1993                       
-		#      Delta H source:	MTQ3.11                       
+		#        log K source:	DHa1993
+		#      Delta H source:	MTQ3.11
 		#T and ionic strength:	 0.00 25.0
-Zn+2 + 3HS- = Zn(HS)3-
-	log_k	16.1
-	delta_h	0	kJ
-	-gamma	0	0
+Zn+2 + 3 HS- = Zn(HS)3-
+	log_k 16.1
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	9507301
-		#        log K source:	MTQ3.11                       
-		#      Delta H source:	MTQ3.11                       
-		#T and ionic strength:	          
-Zn+2 + 3HS- = ZnS(HS)2-2 + H+
-	log_k	6.12
-	delta_h	0	kJ
-	-gamma	0	0
+		#        log K source:	MTQ3.11
+		#      Delta H source:	MTQ3.11
+		#T and ionic strength:	
+Zn+2 + 3 HS- = ZnS(HS)2-2 + H+
+	log_k 6.12
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	9507302
-		#        log K source:	DHa1993                       
-		#      Delta H source:	MTQ3.11                       
+		#        log K source:	DHa1993
+		#      Delta H source:	MTQ3.11
 		#T and ionic strength:	 0.00 25.0
-Zn+2 + 2HS- + 2HS- = Zn(HS)4-2
-	log_k	14.64
-	delta_h	0	kJ
-	-gamma	0	0
+Zn+2 + 2 HS- + 2 HS- = Zn(HS)4-2
+	log_k 14.64
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	9507303
-		#        log K source:	DHa1993                       
-		#      Delta H source:	MTQ3.11                       
+		#        log K source:	DHa1993
+		#      Delta H source:	MTQ3.11
 		#T and ionic strength:	 0.00 25.0
-Zn+2 + 2HS- = ZnS(HS)- + H+
-	log_k	6.81
-	delta_h	0	kJ
-	-gamma	0	0
+Zn+2 + 2 HS- = ZnS(HS)- + H+
+	log_k 6.81
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	9507304
-		#        log K source:	DHa1993                       
-		#      Delta H source:	MTQ3.11                       
+		#        log K source:	DHa1993
+		#      Delta H source:	MTQ3.11
 		#T and ionic strength:	 0.00 25.0
 Cd+2 + HS- = CdHS+
-	log_k	8.008
-	delta_h	0	kJ
-	-gamma	0	0
+	log_k 8.008
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	1607300
-		#        log K source:	NIST46.3                      
-		#      Delta H source:	MTQ3.11                       
+		#        log K source:	NIST46.3
+		#      Delta H source:	MTQ3.11
 		#T and ionic strength:	 1.00 25.0
-Cd+2 + 2HS- = Cd(HS)2
-	log_k	15.212
-	delta_h	0	kJ
-	-gamma	0	0
+Cd+2 + 2 HS- = Cd(HS)2
+	log_k 15.212
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	1607301
-		#        log K source:	NIST46.3                      
-		#      Delta H source:	MTQ3.11                       
+		#        log K source:	NIST46.3
+		#      Delta H source:	MTQ3.11
 		#T and ionic strength:	 1.00 25.0
-Cd+2 + 3HS- = Cd(HS)3-
-	log_k	17.112
-	delta_h	0	kJ
-	-gamma	0	0
+Cd+2 + 3 HS- = Cd(HS)3-
+	log_k 17.112
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	1607302
-		#        log K source:	NIST46.3                      
-		#      Delta H source:	MTQ3.11                       
+		#        log K source:	NIST46.3
+		#      Delta H source:	MTQ3.11
 		#T and ionic strength:	 1.00 25.0
-Cd+2 + 4HS- = Cd(HS)4-2
-	log_k	19.308
-	delta_h	0	kJ
-	-gamma	0	0
+Cd+2 + 4 HS- = Cd(HS)4-2
+	log_k 19.308
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	1607303
-		#        log K source:	NIST46.3                      
-		#      Delta H source:	MTQ3.11                       
+		#        log K source:	NIST46.3
+		#      Delta H source:	MTQ3.11
 		#T and ionic strength:	 1.00 25.0
-Hg(OH)2 + 2HS- = HgS2-2 + 2H2O
-	log_k	29.414
-	delta_h	0	kJ
-	-gamma	0	0
+Hg(OH)2 + 2 HS- = HgS2-2 + 2 H2O
+	log_k 29.414
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	3617300
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	MTQ3.11                       
+		#        log K source:	NIST46.4
+		#      Delta H source:	MTQ3.11
 		#T and ionic strength:	 1.00 20.0
-Hg(OH)2 + 2H+ + 2HS- = Hg(HS)2 + 2H2O
-	log_k	44.516
-	delta_h	0	kJ
-	-gamma	0	0
+Hg(OH)2 + 2 H+ + 2 HS- = Hg(HS)2 + 2 H2O
+	log_k 44.516
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	3617301
-		#        log K source:	NIST46.3                      
-		#      Delta H source:	MTQ3.11                       
+		#        log K source:	NIST46.3
+		#      Delta H source:	MTQ3.11
 		#T and ionic strength:	 1.00 20.0
-Hg(OH)2 + H+ + 2HS- = HgHS2- + 2H2O
-	log_k	38.122
-	delta_h	0	kJ
-	-gamma	0	0
+Hg(OH)2 + H+ + 2 HS- = HgHS2- + 2 H2O
+	log_k 38.122
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	3617302
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	MTQ3.11                       
+		#        log K source:	NIST46.4
+		#      Delta H source:	MTQ3.11
 		#T and ionic strength:	 1.00 20.0
-Cu+2 + 3HS- = Cu(HS)3-
-	log_k	25.899
-	delta_h	0	kJ
-	-gamma	0	0
+Cu+2 + 3 HS- = Cu(HS)3-
+	log_k 25.899
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	2317300
-		#        log K source:	MTQ3.11                       
-		#      Delta H source:	MTQ3.11                       
-		#T and ionic strength:	          
+		#        log K source:	MTQ3.11
+		#      Delta H source:	MTQ3.11
+		#T and ionic strength:	
 Ag+ + HS- = AgHS
-	log_k	13.8145
-	delta_h	0	kJ
-	-gamma	0	0
+	log_k 13.8145
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	207300
-		#        log K source:	NIST46.3                      
-		#      Delta H source:	MTQ3.11                       
+		#        log K source:	NIST46.3
+		#      Delta H source:	MTQ3.11
 		#T and ionic strength:	 0.10 20.0
-Ag+ + 2HS- = Ag(HS)2-
-	log_k	17.9145
-	delta_h	0	kJ
-	-gamma	0	0
+Ag+ + 2 HS- = Ag(HS)2-
+	log_k 17.9145
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	207301
-		#        log K source:	NIST46.3                      
-		#      Delta H source:	MTQ3.11                       
+		#        log K source:	NIST46.3
+		#      Delta H source:	MTQ3.11
 		#T and ionic strength:	 0.10 20.0
-Fe+2 + 2HS- = Fe(HS)2
-	log_k	8.95
-	delta_h	0	kJ
-	-gamma	0	0
+Fe+2 + 2 HS- = Fe(HS)2
+	log_k 8.95
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	2807300
-		#        log K source:	MTQ3.11                       
-		#      Delta H source:	MTQ3.11                       
-		#T and ionic strength:	          
-Fe+2 + 3HS- = Fe(HS)3-
-	log_k	10.987
-	delta_h	0	kJ
-	-gamma	0	0
+		#        log K source:	MTQ3.11
+		#      Delta H source:	MTQ3.11
+		#T and ionic strength:	
+Fe+2 + 3 HS- = Fe(HS)3-
+	log_k 10.987
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	2807301
-		#        log K source:	MTQ3.11                       
-		#      Delta H source:	MTQ3.11                       
-		#T and ionic strength:	          
+		#        log K source:	MTQ3.11
+		#      Delta H source:	MTQ3.11
+		#T and ionic strength:	
 HS- = S2-2 + H+
-	log_k	-11.7828
-	delta_h	46.4	kJ
-	-gamma	0	0
+	log_k -11.7828
+	delta_h 46.4 kJ
+	-gamma 0 0
 	-no_check
 		#                  Id:	7317300
-		#        log K source:	NIST2.1.1                     
-		#      Delta H source:	NIST2.1.1                     
-		#T and ionic strength:	          
+		#        log K source:	NIST2.1.1
+		#      Delta H source:	NIST2.1.1
+		#T and ionic strength:	
 HS- = S3-2 + H+
-	log_k	-10.7667
-	delta_h	42.2	kJ
-	-gamma	0	0
+	log_k -10.7667
+	delta_h 42.2 kJ
+	-gamma 0 0
 	-no_check
 		#                  Id:	7317301
-		#        log K source:	NIST2.1.1                     
-		#      Delta H source:	NIST2.1.1                     
-		#T and ionic strength:	          
+		#        log K source:	NIST2.1.1
+		#      Delta H source:	NIST2.1.1
+		#T and ionic strength:	
 HS- = S4-2 + H+
-	log_k	-9.9608
-	delta_h	39.3	kJ
-	-gamma	0	0
+	log_k -9.9608
+	delta_h 39.3 kJ
+	-gamma 0 0
 	-no_check
 		#                  Id:	7317302
-		#        log K source:	NIST2.1.1                     
-		#      Delta H source:	NIST2.1.1                     
-		#T and ionic strength:	          
+		#        log K source:	NIST2.1.1
+		#      Delta H source:	NIST2.1.1
+		#T and ionic strength:	
 HS- = S5-2 + H+
-	log_k	-9.3651
-	delta_h	37.6	kJ
-	-gamma	0	0
+	log_k -9.3651
+	delta_h 37.6 kJ
+	-gamma 0 0
 	-no_check
 		#                  Id:	7317303
-		#        log K source:	NIST2.1.1                     
-		#      Delta H source:	NIST2.1.1                     
-		#T and ionic strength:	          
+		#        log K source:	NIST2.1.1
+		#      Delta H source:	NIST2.1.1
+		#T and ionic strength:	
 HS- = S6-2 + H+
-	log_k	-9.881
-	delta_h	0	kJ
-	-gamma	0	0
+	log_k -9.881
+	delta_h 0 kJ
+	-gamma 0 0
 	-no_check
 		#                  Id:	7317304
-		#        log K source:	MTQ3.11                       
-		#      Delta H source:	MTQ3.11                       
-		#T and ionic strength:	          
-2Sb(OH)3 + 4HS- + 2H+ = Sb2S4-2 + 6H2O
-	log_k	49.3886
-	delta_h	-321.78	kJ
-	-gamma	0	0
+		#        log K source:	MTQ3.11
+		#      Delta H source:	MTQ3.11
+		#T and ionic strength:	
+2 Sb(OH)3 + 4 HS- + 2 H+ = Sb2S4-2 + 6 H2O
+	log_k 49.3886
+	delta_h -321.78 kJ
+	-gamma 0 0
 		#                  Id:	7407300
-		#        log K source:	NIST2.1.1                     
-		#      Delta H source:	NIST2.1.1                     
-		#T and ionic strength:	          
-Cu+ + 2HS- = Cu(S4)2-3 + 2H+
-	log_k	3.39
-	delta_h	0	kJ
-	-gamma	23	0
+		#        log K source:	NIST2.1.1
+		#      Delta H source:	NIST2.1.1
+		#T and ionic strength:	
+Cu+ + 2 HS- = Cu(S4)2-3 + 2 H+
+	log_k 3.39
+	delta_h 0 kJ
+	-gamma 23 0
 	-no_check
 		#                  Id:	2307300
-		#        log K source:	MTQ3.11                       
-		#      Delta H source:	MTQ3.11                       
-		#T and ionic strength:	          
-Cu+ + 2HS- = CuS4S5-3 + 2H+
-	log_k	2.66
-	delta_h	0	kJ
-	-gamma	25	0
+		#        log K source:	MTQ3.11
+		#      Delta H source:	MTQ3.11
+		#T and ionic strength:	
+Cu+ + 2 HS- = CuS4S5-3 + 2 H+
+	log_k 2.66
+	delta_h 0 kJ
+	-gamma 25 0
 	-no_check
 		#                  Id:	2307301
-		#        log K source:	MTQ3.11                       
-		#      Delta H source:	MTQ3.11                       
-		#T and ionic strength:	          
-Ag+ + 2HS- = Ag(S4)2-3 + 2H+
-	log_k	0.991
-	delta_h	0	kJ
-	-gamma	22	0
+		#        log K source:	MTQ3.11
+		#      Delta H source:	MTQ3.11
+		#T and ionic strength:	
+Ag+ + 2 HS- = Ag(S4)2-3 + 2 H+
+	log_k 0.991
+	delta_h 0 kJ
+	-gamma 22 0
 	-no_check
 		#                  Id:	207302
-		#        log K source:	MTQ3.11                       
-		#      Delta H source:	MTQ3.11                       
-		#T and ionic strength:	          
-Ag+ + 2HS- = AgS4S5-3 + 2H+
-	log_k	0.68
-	delta_h	0	kJ
-	-gamma	24	0
+		#        log K source:	MTQ3.11
+		#      Delta H source:	MTQ3.11
+		#T and ionic strength:	
+Ag+ + 2 HS- = AgS4S5-3 + 2 H+
+	log_k 0.68
+	delta_h 0 kJ
+	-gamma 24 0
 	-no_check
 		#                  Id:	207303
-		#        log K source:	MTQ3.11                       
-		#      Delta H source:	MTQ3.11                       
-		#T and ionic strength:	          
-Ag+ + 2HS- = Ag(HS)S4-2 + H+
-	log_k	10.431
-	delta_h	0	kJ
-	-gamma	15	0
+		#        log K source:	MTQ3.11
+		#      Delta H source:	MTQ3.11
+		#T and ionic strength:	
+Ag+ + 2 HS- = Ag(HS)S4-2 + H+
+	log_k 10.431
+	delta_h 0 kJ
+	-gamma 15 0
 	-no_check
 		#                  Id:	207304
-		#        log K source:	MTQ3.11                       
-		#      Delta H source:	MTQ3.11                       
-		#T and ionic strength:	          
+		#        log K source:	MTQ3.11
+		#      Delta H source:	MTQ3.11
+		#T and ionic strength:	
 H+ + SO4-2 = HSO4-
-	log_k	1.99
-	delta_h	22	kJ
-	-gamma	4.5	0
+	log_k 1.99
+	delta_h 22 kJ
+	-gamma 4.5 0
 		#                  Id:	3307320
-		#        log K source:	NIST46.3                      
-		#      Delta H source:	NIST46.3                      
+		#        log K source:	NIST46.3
+		#      Delta H source:	NIST46.3
 		#T and ionic strength:	 0.00 25.0
 NH4+ + SO4-2 = NH4SO4-
-	log_k	1.03
-	delta_h	0	kJ
-	-gamma	5	0
+	log_k 1.03
+	delta_h 0 kJ
+	-gamma 5 0
 		#                  Id:	4907320
-		#        log K source:	NIST46.3                      
-		#      Delta H source:	MTQ3.11                       
+		#        log K source:	NIST46.3
+		#      Delta H source:	MTQ3.11
 		#T and ionic strength:	 0.00 25.0
 Pb+2 + SO4-2 = PbSO4
-	log_k	2.69
-	delta_h	0	kJ
-	-gamma	0	0
+	log_k 2.69
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	6007320
-		#        log K source:	NIST46.3                      
-		#      Delta H source:	MTQ3.11                       
+		#        log K source:	NIST46.3
+		#      Delta H source:	MTQ3.11
 		#T and ionic strength:	 0.00 25.0
-Pb+2 + 2SO4-2 = Pb(SO4)2-2
-	log_k	3.47
-	delta_h	0	kJ
-	-gamma	0	0
+Pb+2 + 2 SO4-2 = Pb(SO4)2-2
+	log_k 3.47
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	6007321
-		#        log K source:	SCD3.02 (1960 RKa)            
-		#      Delta H source:	MTQ3.11                       
+		#        log K source:	SCD3.02 (1960 RKa)
+		#      Delta H source:	MTQ3.11
 		#T and ionic strength:	 0.00 25.0
 Al+3 + SO4-2 = AlSO4+
-	log_k	3.89
-	delta_h	28	kJ
-	-gamma	4.5	0
+	log_k 3.89
+	delta_h 28 kJ
+	-gamma 4.5 0
 		#                  Id:	307320
-		#        log K source:	NIST46.3                      
-		#      Delta H source:	NIST46.3                      
+		#        log K source:	NIST46.3
+		#      Delta H source:	NIST46.3
 		#T and ionic strength:	 0.00 25.0
-Al+3 + 2SO4-2 = Al(SO4)2-
-	log_k	4.92
-	delta_h	11.9	kJ
-	-gamma	4.5	0
+Al+3 + 2 SO4-2 = Al(SO4)2-
+	log_k 4.92
+	delta_h 11.9 kJ
+	-gamma 4.5 0
 		#                  Id:	307321
-		#        log K source:	Nord90                        
-		#      Delta H source:	Nord90                        
+		#        log K source:	Nord90
+		#      Delta H source:	Nord90
 		#T and ionic strength:	 0.00 25.0
 Tl+ + SO4-2 = TlSO4-
-	log_k	1.37
-	delta_h	-0.8	kJ
-	-gamma	0	0
+	log_k 1.37
+	delta_h -0.8 kJ
+	-gamma 0 0
 		#                  Id:	8707320
-		#        log K source:	NIST46.3                      
-		#      Delta H source:	NIST46.3                      
+		#        log K source:	NIST46.3
+		#      Delta H source:	NIST46.3
 		#T and ionic strength:	 0.00 25.0
 Zn+2 + SO4-2 = ZnSO4
-	log_k	2.34
-	delta_h	6.2	kJ
-	-gamma	0	0
+	log_k 2.34
+	delta_h 6.2 kJ
+	-gamma 0 0
 		#                  Id:	9507320
-		#        log K source:	NIST46.3                      
-		#      Delta H source:	NIST46.3                      
+		#        log K source:	NIST46.3
+		#      Delta H source:	NIST46.3
 		#T and ionic strength:	 0.00 25.0
-Zn+2 + 2SO4-2 = Zn(SO4)2-2
-	log_k	3.28
-	delta_h	0	kJ
-	-gamma	0	0
+Zn+2 + 2 SO4-2 = Zn(SO4)2-2
+	log_k 3.28
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	9507321
-		#        log K source:	MTQ3.11                       
-		#      Delta H source:	MTQ3.11                       
-		#T and ionic strength:	          
+		#        log K source:	MTQ3.11
+		#      Delta H source:	MTQ3.11
+		#T and ionic strength:	
 Cd+2 + SO4-2 = CdSO4
-	log_k	2.37
-	delta_h	8.7	kJ
-	-gamma	0	0
+	log_k 2.37
+	delta_h 8.7 kJ
+	-gamma 0 0
 		#                  Id:	1607320
-		#        log K source:	NIST46.3                      
-		#      Delta H source:	NIST46.3                      
+		#        log K source:	NIST46.3
+		#      Delta H source:	NIST46.3
 		#T and ionic strength:	 0.00 25.0
-Cd+2 + 2SO4-2 = Cd(SO4)2-2
-	log_k	3.5
-	delta_h	0	kJ
-	-gamma	0	0
+Cd+2 + 2 SO4-2 = Cd(SO4)2-2
+	log_k 3.5
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	1607321
-		#        log K source:	MTQ3.11                       
-		#      Delta H source:	MTQ3.11                       
-		#T and ionic strength:	          
-Hg(OH)2 + 2H+ + SO4-2 = HgSO4 + 2H2O
-	log_k	8.612
-	delta_h	0	kJ
-	-gamma	0	0
+		#        log K source:	MTQ3.11
+		#      Delta H source:	MTQ3.11
+		#T and ionic strength:	
+Hg(OH)2 + 2 H+ + SO4-2 = HgSO4 + 2 H2O
+	log_k 8.612
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	3617320
-		#        log K source:	NIST46.3                      
-		#      Delta H source:	MTQ3.11                       
+		#        log K source:	NIST46.3
+		#      Delta H source:	MTQ3.11
 		#T and ionic strength:	 0.50 25.0
 Cu+2 + SO4-2 = CuSO4
-	log_k	2.36
-	delta_h	8.7	kJ
-	-gamma	0	0
+	log_k 2.36
+	delta_h 8.7 kJ
+	-gamma 0 0
 		#                  Id:	2317320
-		#        log K source:	NIST46.3                      
-		#      Delta H source:	NIST46.3                      
+		#        log K source:	NIST46.3
+		#      Delta H source:	NIST46.3
 		#T and ionic strength:	 0.00 25.0
 Ag+ + SO4-2 = AgSO4-
-	log_k	1.3
-	delta_h	6.2	kJ
-	-gamma	0	0
+	log_k 1.3
+	delta_h 6.2 kJ
+	-gamma 0 0
 		#                  Id:	207320
-		#        log K source:	NIST46.3                      
-		#      Delta H source:	NIST46.3                      
+		#        log K source:	NIST46.3
+		#      Delta H source:	NIST46.3
 		#T and ionic strength:	 0.00 25.0
 Ni+2 + SO4-2 = NiSO4
-	log_k	2.3
-	delta_h	5.8	kJ
-	-gamma	0	0
+	log_k 2.3
+	delta_h 5.8 kJ
+	-gamma 0 0
 		#                  Id:	5407320
-		#        log K source:	NIST46.3                      
-		#      Delta H source:	NIST46.3                      
+		#        log K source:	NIST46.3
+		#      Delta H source:	NIST46.3
 		#T and ionic strength:	 0.00 25.0
-Ni+2 + 2SO4-2 = Ni(SO4)2-2
-	log_k	0.82
-	delta_h	0	kJ
-	-gamma	0	0
+Ni+2 + 2 SO4-2 = Ni(SO4)2-2
+	log_k 0.82
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	5407321
-		#        log K source:	SCD3.02 (1978 BLa)            
-		#      Delta H source:	MTQ3.11                       
+		#        log K source:	SCD3.02 (1978 BLa)
+		#      Delta H source:	MTQ3.11
 		#T and ionic strength:	 0.00 25.0
 Co+2 + SO4-2 = CoSO4
-	log_k	2.3
-	delta_h	6.2	kJ
-	-gamma	0	0
+	log_k 2.3
+	delta_h 6.2 kJ
+	-gamma 0 0
 		#                  Id:	2007320
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	NIST46.4                      
+		#        log K source:	NIST46.4
+		#      Delta H source:	NIST46.4
 		#T and ionic strength:	 0.00 25.0
 Fe+2 + SO4-2 = FeSO4
-	log_k	2.39
-	delta_h	8	kJ
-	-gamma	0	0
+	log_k 2.39
+	delta_h 8 kJ
+	-gamma 0 0
 		#                  Id:	2807320
-		#        log K source:	NIST46.3                      
-		#      Delta H source:	NIST46.3                      
+		#        log K source:	NIST46.3
+		#      Delta H source:	NIST46.3
 		#T and ionic strength:	 0.00 25.0
 Fe+3 + SO4-2 = FeSO4+
-	log_k	4.05
-	delta_h	25	kJ
-	-gamma	5	0
+	log_k 4.05
+	delta_h 25 kJ
+	-gamma 5 0
 		#                  Id:	2817320
-		#        log K source:	NIST46.3                      
-		#      Delta H source:	NIST46.3                      
+		#        log K source:	NIST46.3
+		#      Delta H source:	NIST46.3
 		#T and ionic strength:	 0.00 25.0
-Fe+3 + 2SO4-2 = Fe(SO4)2-
-	log_k	5.38
-	delta_h	19.2	kJ
-	-gamma	0	0
+Fe+3 + 2 SO4-2 = Fe(SO4)2-
+	log_k 5.38
+	delta_h 19.2 kJ
+	-gamma 0 0
 		#                  Id:	2817321
-		#        log K source:	Nord90                        
-		#      Delta H source:	Nord90                        
+		#        log K source:	Nord90
+		#      Delta H source:	Nord90
 		#T and ionic strength:	 0.00 25.0
 Mn+2 + SO4-2 = MnSO4
-	log_k	2.25
-	delta_h	8.7	kJ
-	-gamma	0	0
+	log_k 2.25
+	delta_h 8.7 kJ
+	-gamma 0 0
 		#                  Id:	4707320
-		#        log K source:	NIST46.3                      
-		#      Delta H source:	NIST46.3                      
+		#        log K source:	NIST46.3
+		#      Delta H source:	NIST46.3
 		#T and ionic strength:	 0.00 25.0
-Cr(OH)2+ + 2H+ + SO4-2 = CrSO4+ + 2H2O
-	log_k	12.9371
-	delta_h	-98.62	kJ
-	-gamma	0	0
+Cr(OH)2+ + 2 H+ + SO4-2 = CrSO4+ + 2 H2O
+	log_k 12.9371
+	delta_h -98.62 kJ
+	-gamma 0 0
 		#                  Id:	2117320
-		#        log K source:	NIST46.3                      
-		#      Delta H source:	NIST46.3                      
+		#        log K source:	NIST46.3
+		#      Delta H source:	NIST46.3
 		#T and ionic strength:	 1.00 50.0
 Cr(OH)2+ + H+ + SO4-2 = CrOHSO4 + H2O
-	log_k	8.2871
-	delta_h	0	kJ
-	-gamma	0	0
+	log_k 8.2871
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	2117321
-		#        log K source:	NIST46.3                      
-		#      Delta H source:	MTQ3.11                       
+		#        log K source:	NIST46.3
+		#      Delta H source:	MTQ3.11
 		#T and ionic strength:	 0.10 25.0
-2Cr(OH)2+ + SO4-2 + 2H+ = Cr2(OH)2SO4+2 + 2H2O
-	log_k	16.155
-	delta_h	0	kJ
-	-gamma	0	0
+2 Cr(OH)2+ + SO4-2 + 2 H+ = Cr2(OH)2SO4+2 + 2 H2O
+	log_k 16.155
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	2117323
-		#        log K source:	MTQ3.11                       
-		#      Delta H source:	MTQ3.11                       
-		#T and ionic strength:	          
-2Cr(OH)2+ + 2SO4-2 + 2H+ = Cr2(OH)2(SO4)2 + 2H2O
-	log_k	17.9288
-	delta_h	0	kJ
-	-gamma	0	0
+		#        log K source:	MTQ3.11
+		#      Delta H source:	MTQ3.11
+		#T and ionic strength:	
+2 Cr(OH)2+ + 2 SO4-2 + 2 H+ = Cr2(OH)2(SO4)2 + 2 H2O
+	log_k 17.9288
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	2117324
-		#        log K source:	MTQ3.11                       
-		#      Delta H source:	MTQ3.11                       
-		#T and ionic strength:	          
+		#        log K source:	MTQ3.11
+		#      Delta H source:	MTQ3.11
+		#T and ionic strength:	
 U+4 + SO4-2 = USO4+2
-	log_k	6.6
-	delta_h	8	kJ
-	-gamma	0	0
+	log_k 6.6
+	delta_h 8 kJ
+	-gamma 0 0
 		#                  Id:	8917320
-		#        log K source:	NIST46.3                      
-		#      Delta H source:	NIST46.3                      
+		#        log K source:	NIST46.3
+		#      Delta H source:	NIST46.3
 		#T and ionic strength:	 0.00 25.0
-U+4 + 2SO4-2 = U(SO4)2
-	log_k	10.5
-	delta_h	33	kJ
-	-gamma	0	0
+U+4 + 2 SO4-2 = U(SO4)2
+	log_k 10.5
+	delta_h 33 kJ
+	-gamma 0 0
 		#                  Id:	8917321
-		#        log K source:	NIST46.3                      
-		#      Delta H source:	NIST46.3                      
+		#        log K source:	NIST46.3
+		#      Delta H source:	NIST46.3
 		#T and ionic strength:	 0.00 25.0
 UO2+2 + SO4-2 = UO2SO4
-	log_k	3.18
-	delta_h	20	kJ
-	-gamma	0	0
+	log_k 3.18
+	delta_h 20 kJ
+	-gamma 0 0
 		#                  Id:	8937320
-		#        log K source:	NIST46.3                      
-		#      Delta H source:	NIST46.3                      
+		#        log K source:	NIST46.3
+		#      Delta H source:	NIST46.3
 		#T and ionic strength:	 0.00 25.0
-UO2+2 + 2SO4-2 = UO2(SO4)2-2
-	log_k	4.3
-	delta_h	38	kJ
-	-gamma	0	0
+UO2+2 + 2 SO4-2 = UO2(SO4)2-2
+	log_k 4.3
+	delta_h 38 kJ
+	-gamma 0 0
 		#                  Id:	8937321
-		#        log K source:	NIST46.3                      
-		#      Delta H source:	NIST46.3                      
+		#        log K source:	NIST46.3
+		#      Delta H source:	NIST46.3
 		#T and ionic strength:	 0.00 25.0
 V+3 + SO4-2 = VSO4+
-	log_k	2.674
-	delta_h	0	kJ
-	-gamma	0	0
+	log_k 2.674
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	9017320
-		#        log K source:	NIST46.3                      
-		#      Delta H source:	MTQ3.11                       
+		#        log K source:	NIST46.3
+		#      Delta H source:	MTQ3.11
 		#T and ionic strength:	 1.00 25.0
 VO+2 + SO4-2 = VOSO4
-	log_k	2.44
-	delta_h	17	kJ
-	-gamma	0	0
+	log_k 2.44
+	delta_h 17 kJ
+	-gamma 0 0
 		#                  Id:	9027320
-		#        log K source:	NIST46.3                      
-		#      Delta H source:	NIST46.3                      
+		#        log K source:	NIST46.3
+		#      Delta H source:	NIST46.3
 		#T and ionic strength:	 0.00 25.0
 VO2+ + SO4-2 = VO2SO4-
-	log_k	1.378
-	delta_h	0	kJ
-	-gamma	0	0
+	log_k 1.378
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	9037320
-		#        log K source:	NIST46.3                      
-		#      Delta H source:	MTQ3.11                       
+		#        log K source:	NIST46.3
+		#      Delta H source:	MTQ3.11
 		#T and ionic strength:	 1.00 20.0
 Be+2 + SO4-2 = BeSO4
-	log_k	2.19
-	delta_h	29	kJ
-	-gamma	0	0
+	log_k 2.19
+	delta_h 29 kJ
+	-gamma 0 0
 		#                  Id:	1107321
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	NIST46.4                      
+		#        log K source:	NIST46.4
+		#      Delta H source:	NIST46.4
 		#T and ionic strength:	 0.00 25.0
-Be+2 + 2SO4-2 = Be(SO4)2-2
-	log_k	2.596
-	delta_h	0	kJ
-	-gamma	0	0
+Be+2 + 2 SO4-2 = Be(SO4)2-2
+	log_k 2.596
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	1107322
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	MTQ3.11                       
+		#        log K source:	NIST46.4
+		#      Delta H source:	MTQ3.11
 		#T and ionic strength:	 1.00 25.0
 Mg+2 + SO4-2 = MgSO4
-	log_k	2.26
-	delta_h	5.8	kJ
-	-gamma	0	0
+	log_k 2.26
+	delta_h 5.8 kJ
+	-gamma 0 0
 		#                  Id:	4607320
-		#        log K source:	NIST46.3                      
-		#      Delta H source:	NIST46.3                      
+		#        log K source:	NIST46.3
+		#      Delta H source:	NIST46.3
 		#T and ionic strength:	 0.00 25.0
 Ca+2 + SO4-2 = CaSO4
-	log_k	2.36
-	delta_h	7.1	kJ
-	-gamma	0	0
+	log_k 2.36
+	delta_h 7.1 kJ
+	-gamma 0 0
 		#                  Id:	1507320
-		#        log K source:	NIST46.3                      
-		#      Delta H source:	NIST46.3                      
+		#        log K source:	NIST46.3
+		#      Delta H source:	NIST46.3
 		#T and ionic strength:	 0.00 25.0
 Sr+2 + SO4-2 = SrSO4
-	log_k	2.3
-	delta_h	8	kJ
-	-gamma	0	0
+	log_k 2.3
+	delta_h 8 kJ
+	-gamma 0 0
 		#                  Id:	8007321
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	NIST46.4                      
+		#        log K source:	NIST46.4
+		#      Delta H source:	NIST46.4
 		#T and ionic strength:	 0.00 25.0
 Li+ + SO4-2 = LiSO4-
-	log_k	0.64
-	delta_h	0	kJ
-	-gamma	5	0
+	log_k 0.64
+	delta_h 0 kJ
+	-gamma 5 0
 		#                  Id:	4407320
-		#        log K source:	NIST46.3                      
-		#      Delta H source:	NIST46.3                      
+		#        log K source:	NIST46.3
+		#      Delta H source:	NIST46.3
 		#T and ionic strength:	 0.00 25.0
 Na+ + SO4-2 = NaSO4-
-	log_k	0.73
-	delta_h	1	kJ
-	-gamma	5.4	0
+	log_k 0.73
+	delta_h 1 kJ
+	-gamma 5.4 0
 		#                  Id:	5007320
-		#        log K source:	NIST46.3                      
-		#      Delta H source:	NIST46.3                      
+		#        log K source:	NIST46.3
+		#      Delta H source:	NIST46.3
 		#T and ionic strength:	 0.00 25.0
 K+ + SO4-2 = KSO4-
-	log_k	0.85
-	delta_h	4.1	kJ
-	-gamma	5.4	0
+	log_k 0.85
+	delta_h 4.1 kJ
+	-gamma 5.4 0
 		#                  Id:	4107320
-		#        log K source:	NIST46.3                      
-		#      Delta H source:	NIST46.3                      
+		#        log K source:	NIST46.3
+		#      Delta H source:	NIST46.3
 		#T and ionic strength:	 0.00 25.0
 HSe- + H+ = H2Se
-	log_k	3.89
-	delta_h	3.3	kJ
-	-gamma	0	0
+	log_k 3.89
+	delta_h 3.3 kJ
+	-gamma 0 0
 		#                  Id:	3307600
-		#        log K source:	NIST46.3                      
-		#      Delta H source:	NIST2.1.1                     
+		#        log K source:	NIST46.3
+		#      Delta H source:	NIST2.1.1
 		#T and ionic strength:	 0.00 25.0
-2Ag+ + HSe- = Ag2Se + H+
-	log_k	34.911
-	delta_h	0	kJ
-	-gamma	0	0
+2 Ag+ + HSe- = Ag2Se + H+
+	log_k 34.911
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	207600
-		#        log K source:	NIST46.3                      
-		#      Delta H source:	MTQ3.11                       
+		#        log K source:	NIST46.3
+		#      Delta H source:	MTQ3.11
 		#T and ionic strength:	 1.00 25.0
-Ag+ + H2O + 2HSe- = AgOH(Se)2-4 + 3H+
-	log_k	-20.509
-	delta_h	0	kJ
-	-gamma	0	0
+Ag+ + H2O + 2 HSe- = AgOH(Se)2-4 + 3 H+
+	log_k -20.509
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	207601
-		#        log K source:	NIST46.3                      
-		#      Delta H source:	MTQ3.11                       
+		#        log K source:	NIST46.3
+		#      Delta H source:	MTQ3.11
 		#T and ionic strength:	 1.00 25.0
 Mn+2 + HSe- = MnSe + H+
-	log_k	-5.385
-	delta_h	0	kJ
-	-gamma	0	0
+	log_k -5.385
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	4707600
-		#        log K source:	NIST46.3                      
-		#      Delta H source:	MTQ3.11                       
+		#        log K source:	NIST46.3
+		#      Delta H source:	MTQ3.11
 		#T and ionic strength:	 1.00 25.0
 HSeO3- = SeO3-2 + H+
-	log_k	-8.4
-	delta_h	5.02	kJ
-	-gamma	0	0
+	log_k -8.4
+	delta_h 5.02 kJ
+	-gamma 0 0
 		#                  Id:	3307611
-		#        log K source:	NIST46.3                      
-		#      Delta H source:	NIST46.3                      
+		#        log K source:	NIST46.3
+		#      Delta H source:	NIST46.3
 		#T and ionic strength:	 0.00 25.0
 HSeO3- + H+ = H2SeO3
-	log_k	2.63
-	delta_h	6.2	kJ
-	-gamma	0	0
+	log_k 2.63
+	delta_h 6.2 kJ
+	-gamma 0 0
 		#                  Id:	3307610
-		#        log K source:	NIST46.3                      
-		#      Delta H source:	NIST46.3                      
+		#        log K source:	NIST46.3
+		#      Delta H source:	NIST46.3
 		#T and ionic strength:	 0.00 25.0
-Cd+2 + 2HSeO3- = Cd(SeO3)2-2 + 2H+
-	log_k	-10.884
-	delta_h	0	kJ
-	-gamma	0	0
+Cd+2 + 2 HSeO3- = Cd(SeO3)2-2 + 2 H+
+	log_k -10.884
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	1607610
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	MTQ3.11                       
+		#        log K source:	NIST46.4
+		#      Delta H source:	MTQ3.11
 		#T and ionic strength:	 1.00 25.0
 Ag+ + HSeO3- = AgSeO3- + H+
-	log_k	-5.592
-	delta_h	0	kJ
-	-gamma	0	0
+	log_k -5.592
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	207610
-		#        log K source:	NIST46.3                      
-		#      Delta H source:	MTQ3.11                       
+		#        log K source:	NIST46.3
+		#      Delta H source:	MTQ3.11
 		#T and ionic strength:	 1.00 25.0
-Ag+ + 2HSeO3- = Ag(SeO3)2-3 + 2H+
-	log_k	-13.04
-	delta_h	0	kJ
-	-gamma	0	0
+Ag+ + 2 HSeO3- = Ag(SeO3)2-3 + 2 H+
+	log_k -13.04
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	207611
-		#        log K source:	NIST46.3                      
-		#      Delta H source:	MTQ3.11                       
+		#        log K source:	NIST46.3
+		#      Delta H source:	MTQ3.11
 		#T and ionic strength:	 1.00 25.0
 Fe+3 + HSeO3- = FeHSeO3+2
-	log_k	3.422
-	delta_h	25	kJ
-	-gamma	0	0
+	log_k 3.422
+	delta_h 25 kJ
+	-gamma 0 0
 		#                  Id:	2817610
-		#        log K source:	NIST46.3                      
-		#      Delta H source:	NIST46.3                      
+		#        log K source:	NIST46.3
+		#      Delta H source:	NIST46.3
 		#T and ionic strength:	 1.00 25.0
 SeO4-2 + H+ = HSeO4-
-	log_k	1.7
-	delta_h	23	kJ
-	-gamma	0	0
+	log_k 1.7
+	delta_h 23 kJ
+	-gamma 0 0
 		#                  Id:	3307620
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	NIST46.4                      
+		#        log K source:	NIST46.4
+		#      Delta H source:	NIST46.4
 		#T and ionic strength:	 0.00 25.0
 Zn+2 + SeO4-2 = ZnSeO4
-	log_k	2.19
-	delta_h	0	kJ
-	-gamma	0	0
+	log_k 2.19
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	9507620
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	MTQ3.11                       
+		#        log K source:	NIST46.4
+		#      Delta H source:	MTQ3.11
 		#T and ionic strength:	 0.00 25.0
-Zn+2 + 2SeO4-2 = Zn(SeO4)2-2
-	log_k	2.196
-	delta_h	0	kJ
-	-gamma	0	0
+Zn+2 + 2 SeO4-2 = Zn(SeO4)2-2
+	log_k 2.196
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	9507621
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	MTQ3.11                       
+		#        log K source:	NIST46.4
+		#      Delta H source:	MTQ3.11
 		#T and ionic strength:	 1.00 25.0
 Cd+2 + SeO4-2 = CdSeO4
-	log_k	2.27
-	delta_h	0	kJ
-	-gamma	0	0
+	log_k 2.27
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	1607620
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	MTQ3.11                       
+		#        log K source:	NIST46.4
+		#      Delta H source:	MTQ3.11
 		#T and ionic strength:	 0.00 25.0
 Ni+2 + SeO4-2 = NiSeO4
-	log_k	2.67
-	delta_h	14	kJ
-	-gamma	0	0
+	log_k 2.67
+	delta_h 14 kJ
+	-gamma 0 0
 		#                  Id:	5407620
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	NIST46.4                      
+		#        log K source:	NIST46.4
+		#      Delta H source:	NIST46.4
 		#T and ionic strength:	 0.00 25.0
 Co+2 + SeO4-2 = CoSeO4
-	log_k	2.7
-	delta_h	12	kJ
-	-gamma	0	0
+	log_k 2.7
+	delta_h 12 kJ
+	-gamma 0 0
 		#                  Id:	2007621
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	NIST46.4                      
+		#        log K source:	NIST46.4
+		#      Delta H source:	NIST46.4
 		#T and ionic strength:	 0.00 25.0
 Mn+2 + SeO4-2 = MnSeO4
-	log_k	2.43
-	delta_h	14	kJ
-	-gamma	0	0
+	log_k 2.43
+	delta_h 14 kJ
+	-gamma 0 0
 		#                  Id:	4707620
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	NIST46.4                      
+		#        log K source:	NIST46.4
+		#      Delta H source:	NIST46.4
 		#T and ionic strength:	 0.00 25.0
 NH4+ = NH3 + H+
-	log_k	-9.244
-	delta_h	52	kJ
-	-gamma	0	0
+	log_k -9.244
+	delta_h 52 kJ
+	-gamma 0 0
 		#                  Id:	3304900
-		#        log K source:	NIST46.3                      
-		#      Delta H source:	NIST46.3                      
+		#        log K source:	NIST46.3
+		#      Delta H source:	NIST46.3
 		#T and ionic strength:	 0.00 25.0
 Ag+ + NH4+ = AgNH3+ + H+
-	log_k	-5.934
-	delta_h	-72	kJ
-	-gamma	0	0
+	log_k -5.934
+	delta_h -72 kJ
+	-gamma 0 0
 		#                  Id:	204901
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	NIST46.4                      
+		#        log K source:	NIST46.4
+		#      Delta H source:	NIST46.4
 		#T and ionic strength:	 0.00 25.0
-Ag+ + 2NH4+ = Ag(NH3)2+ + 2H+
-	log_k	-11.268
-	delta_h	-160	kJ
-	-gamma	0	0
+Ag+ + 2 NH4+ = Ag(NH3)2+ + 2 H+
+	log_k -11.268
+	delta_h -160 kJ
+	-gamma 0 0
 		#                  Id:	204902
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	NIST46.4                      
+		#        log K source:	NIST46.4
+		#      Delta H source:	NIST46.4
 		#T and ionic strength:	 0.00 25.0
-Hg(OH)2 + H+ + NH4+ = HgNH3+2 + 2H2O
-	log_k	5.75
-	delta_h	0	kJ
-	-gamma	0	0
+Hg(OH)2 + H+ + NH4+ = HgNH3+2 + 2 H2O
+	log_k 5.75
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	3614900
-		#        log K source:	NIST46.3                      
-		#      Delta H source:	MTQ3.11                       
+		#        log K source:	NIST46.3
+		#      Delta H source:	MTQ3.11
 		#T and ionic strength:	 2.00 22.0
-Hg(OH)2 + 2NH4+ = Hg(NH3)2+2 + 2H2O
-	log_k	5.506
-	delta_h	-246.72	kJ
-	-gamma	0	0
+Hg(OH)2 + 2 NH4+ = Hg(NH3)2+2 + 2 H2O
+	log_k 5.506
+	delta_h -246.72 kJ
+	-gamma 0 0
 		#                  Id:	3614901
-		#        log K source:	NIST46.3                      
-		#      Delta H source:	NIST46.3                      
+		#        log K source:	NIST46.3
+		#      Delta H source:	NIST46.3
 		#T and ionic strength:	 1.00 25.0
-Hg(OH)2 + 3NH4+ = Hg(NH3)3+2 + 2H2O + H+
-	log_k	-3.138
-	delta_h	-312.72	kJ
-	-gamma	0	0
+Hg(OH)2 + 3 NH4+ = Hg(NH3)3+2 + 2 H2O + H+
+	log_k -3.138
+	delta_h -312.72 kJ
+	-gamma 0 0
 		#                  Id:	3614902
-		#        log K source:	NIST46.3                      
-		#      Delta H source:	NIST46.3                      
+		#        log K source:	NIST46.3
+		#      Delta H source:	NIST46.3
 		#T and ionic strength:	 2.00 25.0
-Hg(OH)2 + 4NH4+ = Hg(NH3)4+2 + 2H2O + 2H+
-	log_k	-11.482
-	delta_h	-379.72	kJ
-	-gamma	0	0
+Hg(OH)2 + 4 NH4+ = Hg(NH3)4+2 + 2 H2O + 2 H+
+	log_k -11.482
+	delta_h -379.72 kJ
+	-gamma 0 0
 		#                  Id:	3614903
-		#        log K source:	NIST46.3                      
-		#      Delta H source:	NIST46.3                      
+		#        log K source:	NIST46.3
+		#      Delta H source:	NIST46.3
 		#T and ionic strength:	 0.10 25.0
 Cu+2 + NH4+ = CuNH3+2 + H+
-	log_k	-5.234
-	delta_h	-72	kJ
-	-gamma	0	0
+	log_k -5.234
+	delta_h -72 kJ
+	-gamma 0 0
 		#                  Id:	2314901
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	NIST46.4                      
+		#        log K source:	NIST46.4
+		#      Delta H source:	NIST46.4
 		#T and ionic strength:	 0.00 25.0
 Ni+2 + NH4+ = NiNH3+2 + H+
-	log_k	-6.514
-	delta_h	-67	kJ
-	-gamma	0	0
+	log_k -6.514
+	delta_h -67 kJ
+	-gamma 0 0
 		#                  Id:	5404901
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	NIST46.4                      
+		#        log K source:	NIST46.4
+		#      Delta H source:	NIST46.4
 		#T and ionic strength:	 0.10 25.0
-Ni+2 + 2NH4+ = Ni(NH3)2+2 + 2H+
-	log_k	-13.598
-	delta_h	-111.6	kJ
-	-gamma	0	0
+Ni+2 + 2 NH4+ = Ni(NH3)2+2 + 2 H+
+	log_k -13.598
+	delta_h -111.6 kJ
+	-gamma 0 0
 		#                  Id:	5404902
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	NIST46.4                      
+		#        log K source:	NIST46.4
+		#      Delta H source:	NIST46.4
 		#T and ionic strength:	 0.10 25.0
 Co+2 + NH4+ = Co(NH3)+2 + H+
-	log_k	-7.164
-	delta_h	-65	kJ
-	-gamma	0	0
+	log_k -7.164
+	delta_h -65 kJ
+	-gamma 0 0
 		#                  Id:	2004900
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	NIST46.4                      
+		#        log K source:	NIST46.4
+		#      Delta H source:	NIST46.4
 		#T and ionic strength:	 0.10 25.0
-Co+2 + 2NH4+ = Co(NH3)2+2 + 2H+
-	log_k	-14.778
-	delta_h	0	kJ
-	-gamma	0	0
+Co+2 + 2 NH4+ = Co(NH3)2+2 + 2 H+
+	log_k -14.778
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	2004901
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	MTQ3.11                       
+		#        log K source:	NIST46.4
+		#      Delta H source:	MTQ3.11
 		#T and ionic strength:	 2.00 25.0
-Co+2 + 3NH4+ = Co(NH3)3+2 + 3H+
-	log_k	-22.922
-	delta_h	0	kJ
-	-gamma	0	0
+Co+2 + 3 NH4+ = Co(NH3)3+2 + 3 H+
+	log_k -22.922
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	2004902
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	MTQ3.11                       
+		#        log K source:	NIST46.4
+		#      Delta H source:	MTQ3.11
 		#T and ionic strength:	 2.00 25.0
-Co+2 + 4NH4+ = Co(NH3)4+2 + 4H+
-	log_k	-31.446
-	delta_h	0	kJ
-	-gamma	0	0
+Co+2 + 4 NH4+ = Co(NH3)4+2 + 4 H+
+	log_k -31.446
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	2004903
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	MTQ3.11                       
+		#        log K source:	NIST46.4
+		#      Delta H source:	MTQ3.11
 		#T and ionic strength:	 2.00 30.0
-Co+2 + 5NH4+ = Co(NH3)5+2 + 5H+
-	log_k	-40.47
-	delta_h	0	kJ
-	-gamma	0	0
+Co+2 + 5 NH4+ = Co(NH3)5+2 + 5 H+
+	log_k -40.47
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	2004904
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	MTQ3.11                       
+		#        log K source:	NIST46.4
+		#      Delta H source:	MTQ3.11
 		#T and ionic strength:	 2.00 30.0
-Co+3 + 6NH4+ + H2O = Co(NH3)6OH+2 + 7H+
-	log_k	-43.7148
-	delta_h	0	kJ
-	-gamma	0	0
+Co+3 + 6 NH4+ + H2O = Co(NH3)6OH+2 + 7 H+
+	log_k -43.7148
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	2014901
-		#        log K source:	NIST2.1.1                     
-		#      Delta H source:	MTQ3.11                       
-		#T and ionic strength:	          
-Co+3 + 5NH4+ + Cl- = Co(NH3)5Cl+2 + 5H+
-	log_k	-17.9584
-	delta_h	113.38	kJ
-	-gamma	0	0
+		#        log K source:	NIST2.1.1
+		#      Delta H source:	MTQ3.11
+		#T and ionic strength:	
+Co+3 + 5 NH4+ + Cl- = Co(NH3)5Cl+2 + 5 H+
+	log_k -17.9584
+	delta_h 113.38 kJ
+	-gamma 0 0
 		#                  Id:	2014902
-		#        log K source:	NIST2.1.1                     
-		#      Delta H source:	NIST2.1.1                     
-		#T and ionic strength:	          
-Co+3 + 6NH4+ + Cl- = Co(NH3)6Cl+2 + 6H+
-	log_k	-33.9179
-	delta_h	104.34	kJ
-	-gamma	0	0
+		#        log K source:	NIST2.1.1
+		#      Delta H source:	NIST2.1.1
+		#T and ionic strength:	
+Co+3 + 6 NH4+ + Cl- = Co(NH3)6Cl+2 + 6 H+
+	log_k -33.9179
+	delta_h 104.34 kJ
+	-gamma 0 0
 		#                  Id:	2014903
-		#        log K source:	NIST2.1.1                     
-		#      Delta H source:	NIST2.1.1                     
-		#T and ionic strength:	          
-Co+3 + 6NH4+ + Br- = Co(NH3)6Br+2 + 6H+
-	log_k	-33.8884
-	delta_h	110.57	kJ
-	-gamma	0	0
+		#        log K source:	NIST2.1.1
+		#      Delta H source:	NIST2.1.1
+		#T and ionic strength:	
+Co+3 + 6 NH4+ + Br- = Co(NH3)6Br+2 + 6 H+
+	log_k -33.8884
+	delta_h 110.57 kJ
+	-gamma 0 0
 		#                  Id:	2014904
-		#        log K source:	NIST2.1.1                     
-		#      Delta H source:	NIST2.1.1                     
-		#T and ionic strength:	          
-Co+3 + 6NH4+ + I- = Co(NH3)6I+2 + 6H+
-	log_k	-33.4808
-	delta_h	115.44	kJ
-	-gamma	0	0
+		#        log K source:	NIST2.1.1
+		#      Delta H source:	NIST2.1.1
+		#T and ionic strength:	
+Co+3 + 6 NH4+ + I- = Co(NH3)6I+2 + 6 H+
+	log_k -33.4808
+	delta_h 115.44 kJ
+	-gamma 0 0
 		#                  Id:	2014905
-		#        log K source:	NIST2.1.1                     
-		#      Delta H source:	NIST2.1.1                     
-		#T and ionic strength:	          
-Co+3 + 6NH4+ + SO4-2 = Co(NH3)6SO4+ + 6H+
-	log_k	-28.9926
-	delta_h	124.5	kJ
-	-gamma	0	0
+		#        log K source:	NIST2.1.1
+		#      Delta H source:	NIST2.1.1
+		#T and ionic strength:	
+Co+3 + 6 NH4+ + SO4-2 = Co(NH3)6SO4+ + 6 H+
+	log_k -28.9926
+	delta_h 124.5 kJ
+	-gamma 0 0
 		#                  Id:	2014906
-		#        log K source:	NIST2.1.1                     
-		#      Delta H source:	NIST2.1.1                     
-		#T and ionic strength:	          
-Cr(OH)2+ + 6NH4+ = Cr(NH3)6+3 + 2H2O + 4H+
-	log_k	-32.8952
-	delta_h	0	kJ
-	-gamma	0	0
+		#        log K source:	NIST2.1.1
+		#      Delta H source:	NIST2.1.1
+		#T and ionic strength:	
+Cr(OH)2+ + 6 NH4+ = Cr(NH3)6+3 + 2 H2O + 4 H+
+	log_k -32.8952
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	2114900
-		#        log K source:	NIST46.3                      
-		#      Delta H source:	MTQ3.11                       
+		#        log K source:	NIST46.3
+		#      Delta H source:	MTQ3.11
 		#T and ionic strength:	 4.50 25.0
-Cr(OH)2+ + 5NH4+ = Cr(NH3)5OH+2 + 4H+ + H2O
-	log_k	-30.2759
-	delta_h	0	kJ
-	-gamma	0	0
+Cr(OH)2+ + 5 NH4+ = Cr(NH3)5OH+2 + 4 H+ + H2O
+	log_k -30.2759
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	2114901
-		#        log K source:	MTQ3.11                       
-		#      Delta H source:	MTQ3.11                       
-		#T and ionic strength:	          
-Cr(OH)2+ + 6NH4+ + Cl- = Cr(NH3)6Cl+2 + 2H2O + 4H+
-	log_k	-31.7932
-	delta_h	0	kJ
-	-gamma	0	0
+		#        log K source:	MTQ3.11
+		#      Delta H source:	MTQ3.11
+		#T and ionic strength:	
+Cr(OH)2+ + 6 NH4+ + Cl- = Cr(NH3)6Cl+2 + 2 H2O + 4 H+
+	log_k -31.7932
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	2114904
-		#        log K source:	MTQ3.11                       
-		#      Delta H source:	MTQ3.11                       
-		#T and ionic strength:	          
-Cr(OH)2+ + 6NH4+ + Br- = Cr(NH3)6Br+2 + 4H+ + 2H2O
-	log_k	-31.887
-	delta_h	0	kJ
-	-gamma	0	0
+		#        log K source:	MTQ3.11
+		#      Delta H source:	MTQ3.11
+		#T and ionic strength:	
+Cr(OH)2+ + 6 NH4+ + Br- = Cr(NH3)6Br+2 + 4 H+ + 2 H2O
+	log_k -31.887
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	2114905
-		#        log K source:	MTQ3.11                       
-		#      Delta H source:	MTQ3.11                       
-		#T and ionic strength:	          
-Cr(OH)2+ + 6NH4+ + I- = Cr(NH3)6I+2 + 4H+ + 2H2O
-	log_k	-32.008
-	delta_h	0	kJ
-	-gamma	0	0
+		#        log K source:	MTQ3.11
+		#      Delta H source:	MTQ3.11
+		#T and ionic strength:	
+Cr(OH)2+ + 6 NH4+ + I- = Cr(NH3)6I+2 + 4 H+ + 2 H2O
+	log_k -32.008
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	2114906
-		#        log K source:	MTQ3.11                       
-		#      Delta H source:	MTQ3.11                       
-		#T and ionic strength:	          
+		#        log K source:	MTQ3.11
+		#      Delta H source:	MTQ3.11
+		#T and ionic strength:	
 #Cr(OH)2+ + 4NH4+ = cis+ + 4H+
 #	log_k	-29.8574
 #	delta_h	0	kJ
 #	-gamma	0	0
 #		#                  Id:	4902113
-#		#        log K source:	MTQ3.11                       
-#		#      Delta H source:	MTQ3.11                       
-#		#T and ionic strength:	          
+#		#        log K source:	MTQ3.11
+#		#      Delta H source:	MTQ3.11
+#		#T and ionic strength:	
 #Cr(OH)2+ + 4NH4+ = trans+ + 4H+
 #	log_k	-30.5537
 #	delta_h	0	kJ
 #	-gamma	0	0
 #		#                  Id:	4902114
-#		#        log K source:	MTQ3.11                       
-#		#      Delta H source:	MTQ3.11                       
-#		#T and ionic strength:	          
+#		#        log K source:	MTQ3.11
+#		#      Delta H source:	MTQ3.11
+#		#T and ionic strength:	
 Ca+2 + NH4+ = CaNH3+2 + H+
-	log_k	-9.144
-	delta_h	0	kJ
-	-gamma	0	0
+	log_k -9.144
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	1504901
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	MTQ3.11                       
+		#        log K source:	NIST46.4
+		#      Delta H source:	MTQ3.11
 		#T and ionic strength:	 0.50 25.0
-Ca+2 + 2NH4+ = Ca(NH3)2+2 + 2H+
-	log_k	-18.788
-	delta_h	0	kJ
-	-gamma	0	0
+Ca+2 + 2 NH4+ = Ca(NH3)2+2 + 2 H+
+	log_k -18.788
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	1504902
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	MTQ3.11                       
+		#        log K source:	NIST46.4
+		#      Delta H source:	MTQ3.11
 		#T and ionic strength:	 0.50 25.0
 Sr+2 + NH4+ = SrNH3+2 + H+
-	log_k	-9.344
-	delta_h	0	kJ
-	-gamma	0	0
+	log_k -9.344
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	8004901
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	MTQ3.11                       
+		#        log K source:	NIST46.4
+		#      Delta H source:	MTQ3.11
 		#T and ionic strength:	 0.50 25.0
 Ba+2 + NH4+ = BaNH3+2 + H+
-	log_k	-9.444
-	delta_h	0	kJ
-	-gamma	0	0
+	log_k -9.444
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	1004901
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	MTQ3.11                       
+		#        log K source:	NIST46.4
+		#      Delta H source:	MTQ3.11
 		#T and ionic strength:	 0.50 25.0
 Tl+ + NO2- = TlNO2
-	log_k	0.83
-	delta_h	0	kJ
-	-gamma	0	0
+	log_k 0.83
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	8704910
-		#        log K source:	NIST46.3                      
-		#      Delta H source:	MTQ3.11                       
+		#        log K source:	NIST46.3
+		#      Delta H source:	MTQ3.11
 		#T and ionic strength:	 0.00 25.0
 Ag+ + NO2- = AgNO2
-	log_k	2.32
-	delta_h	-29	kJ
-	-gamma	0	0
+	log_k 2.32
+	delta_h -29 kJ
+	-gamma 0 0
 		#                  Id:	204911
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	NIST46.4                      
+		#        log K source:	NIST46.4
+		#      Delta H source:	NIST46.4
 		#T and ionic strength:	 0.00 25.0
-Ag+ + 2NO2- = Ag(NO2)2-
-	log_k	2.51
-	delta_h	-46	kJ
-	-gamma	0	0
+Ag+ + 2 NO2- = Ag(NO2)2-
+	log_k 2.51
+	delta_h -46 kJ
+	-gamma 0 0
 		#                  Id:	204910
-		#        log K source:	NIST46.3                      
-		#      Delta H source:	NIST46.3                      
+		#        log K source:	NIST46.3
+		#      Delta H source:	NIST46.3
 		#T and ionic strength:	 0.00 25.0
 Cu+2 + NO2- = CuNO2+
-	log_k	2.02
-	delta_h	0	kJ
-	-gamma	0	0
+	log_k 2.02
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	2314911
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	MTQ3.11                       
+		#        log K source:	NIST46.4
+		#      Delta H source:	MTQ3.11
 		#T and ionic strength:	 0.00 25.0
-Cu+2 + 2NO2- = Cu(NO2)2
-	log_k	3.03
-	delta_h	0	kJ
-	-gamma	0	0
+Cu+2 + 2 NO2- = Cu(NO2)2
+	log_k 3.03
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	2314912
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	MTQ3.11                       
+		#        log K source:	NIST46.4
+		#      Delta H source:	MTQ3.11
 		#T and ionic strength:	 0.00 25.0
 Co+2 + NO2- = CoNO2+
-	log_k	0.848
-	delta_h	0	kJ
-	-gamma	0	0
+	log_k 0.848
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	2004911
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	MTQ3.11                       
+		#        log K source:	NIST46.4
+		#      Delta H source:	MTQ3.11
 		#T and ionic strength:	 1.00 25.0
-Sn(OH)2 + 2H+ + NO3- = SnNO3+ + 2H2O
-	log_k	7.942
-	delta_h	0	kJ
-	-gamma	0	0
+Sn(OH)2 + 2 H+ + NO3- = SnNO3+ + 2 H2O
+	log_k 7.942
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	7904921
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	MTQ3.11                       
+		#        log K source:	NIST46.4
+		#      Delta H source:	MTQ3.11
 		#T and ionic strength:	 1.00 25.0
 Pb+2 + NO3- = PbNO3+
-	log_k	1.17
-	delta_h	2	kJ
-	-gamma	0	0
+	log_k 1.17
+	delta_h 2 kJ
+	-gamma 0 0
 		#                  Id:	6004920
-		#        log K source:	NIST46.3                      
-		#      Delta H source:	NIST46.3                      
+		#        log K source:	NIST46.3
+		#      Delta H source:	NIST46.3
 		#T and ionic strength:	 0.00 25.0
-Pb+2 + 2NO3- = Pb(NO3)2
-	log_k	1.4
-	delta_h	-6.6	kJ
-	-gamma	0	0
+Pb+2 + 2 NO3- = Pb(NO3)2
+	log_k 1.4
+	delta_h -6.6 kJ
+	-gamma 0 0
 		#                  Id:	6004921
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	NIST46.4                      
+		#        log K source:	NIST46.4
+		#      Delta H source:	NIST46.4
 		#T and ionic strength:	 0.00 25.0
 Tl+ + NO3- = TlNO3
-	log_k	0.33
-	delta_h	-2	kJ
-	-gamma	0	0
+	log_k 0.33
+	delta_h -2 kJ
+	-gamma 0 0
 		#                  Id:	8704920
-		#        log K source:	NIST46.3                      
-		#      Delta H source:	NIST46.3                      
+		#        log K source:	NIST46.3
+		#      Delta H source:	NIST46.3
 		#T and ionic strength:	 0.00 25.0
-Tl(OH)3 + NO3- + 3H+ = TlNO3+2 + 3H2O
-	log_k	7.0073
-	delta_h	0	kJ
-	-gamma	0	0
+Tl(OH)3 + NO3- + 3 H+ = TlNO3+2 + 3 H2O
+	log_k 7.0073
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	8714920
-		#        log K source:	MTQ3.11                       
-		#      Delta H source:	MTQ3.11                       
-		#T and ionic strength:	          
+		#        log K source:	MTQ3.11
+		#      Delta H source:	MTQ3.11
+		#T and ionic strength:	
 Cd+2 + NO3- = CdNO3+
-	log_k	0.5
-	delta_h	-21	kJ
-	-gamma	0	0
+	log_k 0.5
+	delta_h -21 kJ
+	-gamma 0 0
 		#                  Id:	1604920
-		#        log K source:	NIST46.3                      
-		#      Delta H source:	NIST46.3                      
+		#        log K source:	NIST46.3
+		#      Delta H source:	NIST46.3
 		#T and ionic strength:	 0.00 25.0
-Cd+2 + 2NO3- = Cd(NO3)2
-	log_k	0.2
-	delta_h	0	kJ
-	-gamma	0	0
+Cd+2 + 2 NO3- = Cd(NO3)2
+	log_k 0.2
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	1604921
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	MTQ3.11                       
+		#        log K source:	NIST46.4
+		#      Delta H source:	MTQ3.11
 		#T and ionic strength:	 0.00 25.0
-Hg(OH)2 + 2H+ + NO3- = HgNO3+ + 2H2O
-	log_k	5.7613
-	delta_h	0	kJ
-	-gamma	0	0
+Hg(OH)2 + 2 H+ + NO3- = HgNO3+ + 2 H2O
+	log_k 5.7613
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	3614920
-		#        log K source:	NIST46.3                      
-		#      Delta H source:	MTQ3.11                       
+		#        log K source:	NIST46.3
+		#      Delta H source:	MTQ3.11
 		#T and ionic strength:	 3.00 25.0
-Hg(OH)2 + 2H+ + 2NO3- = Hg(NO3)2 + 2H2O
-	log_k	5.38
-	delta_h	0	kJ
-	-gamma	0	0
+Hg(OH)2 + 2 H+ + 2 NO3- = Hg(NO3)2 + 2 H2O
+	log_k 5.38
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	3614921
-		#        log K source:	NIST46.3                      
-		#      Delta H source:	MTQ3.11                       
+		#        log K source:	NIST46.3
+		#      Delta H source:	MTQ3.11
 		#T and ionic strength:	 3.00 25.0
 Cu+2 + NO3- = CuNO3+
-	log_k	0.5
-	delta_h	-4.1	kJ
-	-gamma	0	0
+	log_k 0.5
+	delta_h -4.1 kJ
+	-gamma 0 0
 		#                  Id:	2314921
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	NIST46.4                      
+		#        log K source:	NIST46.4
+		#      Delta H source:	NIST46.4
 		#T and ionic strength:	 0.00 25.0
-Cu+2 + 2NO3- = Cu(NO3)2
-	log_k	-0.4
-	delta_h	0	kJ
-	-gamma	0	0
+Cu+2 + 2 NO3- = Cu(NO3)2
+	log_k -0.4
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	2314922
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	MTQ3.11                       
+		#        log K source:	NIST46.4
+		#      Delta H source:	MTQ3.11
 		#T and ionic strength:	 0.00 25.0
 Zn+2 + NO3- = ZnNO3+
-	log_k	0.4
-	delta_h	-4.6	kJ
-	-gamma	0	0
+	log_k 0.4
+	delta_h -4.6 kJ
+	-gamma 0 0
 		#                  Id:	9504921
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	NIST46.4                      
+		#        log K source:	NIST46.4
+		#      Delta H source:	NIST46.4
 		#T and ionic strength:	 0.00 25.0
-Zn+2 + 2NO3- = Zn(NO3)2
-	log_k	-0.3
-	delta_h	0	kJ
-	-gamma	0	0
+Zn+2 + 2 NO3- = Zn(NO3)2
+	log_k -0.3
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	9504922
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	MTQ3.11                       
+		#        log K source:	NIST46.4
+		#      Delta H source:	MTQ3.11
 		#T and ionic strength:	 0.00 25.0
 Ag+ + NO3- = AgNO3
-	log_k	-0.1
-	delta_h	22.6	kJ
-	-gamma	0	0
+	log_k -0.1
+	delta_h 22.6 kJ
+	-gamma 0 0
 		#                  Id:	204920
-		#        log K source:	NIST46.3                      
-		#      Delta H source:	NIST46.3                      
+		#        log K source:	NIST46.3
+		#      Delta H source:	NIST46.3
 		#T and ionic strength:	 0.00 25.0
 Ni+2 + NO3- = NiNO3+
-	log_k	0.4
-	delta_h	0	kJ
-	-gamma	0	0
+	log_k 0.4
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	5404921
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	MTQ3.11                       
+		#        log K source:	NIST46.4
+		#      Delta H source:	MTQ3.11
 		#T and ionic strength:	 0.00 25.0
 Co+2 + NO3- = CoNO3+
-	log_k	0.2
-	delta_h	0	kJ
-	-gamma	0	0
+	log_k 0.2
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	2004921
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	MTQ3.11                       
+		#        log K source:	NIST46.4
+		#      Delta H source:	MTQ3.11
 		#T and ionic strength:	 0.00 25.0
-Co+2 + 2NO3- = Co(NO3)2
-	log_k	0.5085
-	delta_h	0	kJ
-	-gamma	0	0
+Co+2 + 2 NO3- = Co(NO3)2
+	log_k 0.5085
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	2004922
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	MTQ3.11                       
+		#        log K source:	NIST46.4
+		#      Delta H source:	MTQ3.11
 		#T and ionic strength:	 0.50 25.0
 Fe+3 + NO3- = FeNO3+2
-	log_k	1
-	delta_h	-37	kJ
-	-gamma	0	0
+	log_k 1
+	delta_h -37 kJ
+	-gamma 0 0
 		#                  Id:	2814921
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	NIST46.4                      
+		#        log K source:	NIST46.4
+		#      Delta H source:	NIST46.4
 		#T and ionic strength:	 0.00 25.0
 Mn+2 + NO3- = MnNO3+
-	log_k	0.2
-	delta_h	0	kJ
-	-gamma	0	0
+	log_k 0.2
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	4704921
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	MTQ3.11                       
+		#        log K source:	NIST46.4
+		#      Delta H source:	MTQ3.11
 		#T and ionic strength:	 0.00 25.0
-Mn+2 + 2NO3- = Mn(NO3)2
-	log_k	0.6
-	delta_h	-1.6569	kJ
-	-gamma	0	0
+Mn+2 + 2 NO3- = Mn(NO3)2
+	log_k 0.6
+	delta_h -1.6569 kJ
+	-gamma 0 0
 		#                  Id:	4704920
-		#        log K source:	NIST46.3                      
-		#      Delta H source:	MTQ3.11                       
+		#        log K source:	NIST46.3
+		#      Delta H source:	MTQ3.11
 		#T and ionic strength:	 0.00 25.0
-Cr(OH)2+ + NO3- + 2H+ = CrNO3+2 + 2H2O
-	log_k	8.2094
-	delta_h	-65.4378	kJ
-	-gamma	0	0
+Cr(OH)2+ + NO3- + 2 H+ = CrNO3+2 + 2 H2O
+	log_k 8.2094
+	delta_h -65.4378 kJ
+	-gamma 0 0
 		#                  Id:	2114920
-		#        log K source:	MTQ3.11                       
-		#      Delta H source:	MTQ3.11                       
-		#T and ionic strength:	          
+		#        log K source:	MTQ3.11
+		#      Delta H source:	MTQ3.11
+		#T and ionic strength:	
 UO2+2 + NO3- = UO2NO3+
-	log_k	0.3
-	delta_h	-12	kJ
-	-gamma	0	0
+	log_k 0.3
+	delta_h -12 kJ
+	-gamma 0 0
 		#                  Id:	8934921
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	NIST46.4                      
+		#        log K source:	NIST46.4
+		#      Delta H source:	NIST46.4
 		#T and ionic strength:	 0.00 25.0
 VO2+ + NO3- = VO2NO3
-	log_k	-0.296
-	delta_h	0	kJ
-	-gamma	0	0
+	log_k -0.296
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	9034920
-		#        log K source:	NIST46.3                      
-		#      Delta H source:	MTQ3.11                       
+		#        log K source:	NIST46.3
+		#      Delta H source:	MTQ3.11
 		#T and ionic strength:	 1.00 20.0
 Ca+2 + NO3- = CaNO3+
-	log_k	0.5
-	delta_h	-5.4	kJ
-	-gamma	0	0
+	log_k 0.5
+	delta_h -5.4 kJ
+	-gamma 0 0
 		#                  Id:	1504921
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	NIST46.4                      
+		#        log K source:	NIST46.4
+		#      Delta H source:	NIST46.4
 		#T and ionic strength:	 0.00 25.0
 Sr+2 + NO3- = SrNO3+
-	log_k	0.6
-	delta_h	-10	kJ
-	-gamma	0	0
+	log_k 0.6
+	delta_h -10 kJ
+	-gamma 0 0
 		#                  Id:	8004921
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	NIST46.4                      
+		#        log K source:	NIST46.4
+		#      Delta H source:	NIST46.4
 		#T and ionic strength:	 0.00 25.0
 Ba+2 + NO3- = BaNO3+
-	log_k	0.7
-	delta_h	-13	kJ
-	-gamma	0	0
+	log_k 0.7
+	delta_h -13 kJ
+	-gamma 0 0
 		#                  Id:	1004921
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	NIST46.4                      
+		#        log K source:	NIST46.4
+		#      Delta H source:	NIST46.4
 		#T and ionic strength:	 0.00 25.0
 H+ + Cyanide- = HCyanide
-	log_k	9.21
-	delta_h	-43.63	kJ
-	-gamma	0	0
+	log_k 9.21
+	delta_h -43.63 kJ
+	-gamma 0 0
 		#                  Id:	3301431
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	NIST46.4                      
+		#        log K source:	NIST46.4
+		#      Delta H source:	NIST46.4
 		#T and ionic strength:	 0.00 25.0
 Cd+2 + Cyanide- = CdCyanide+
-	log_k	6.01
-	delta_h	-30	kJ
-	-gamma	0	0
+	log_k 6.01
+	delta_h -30 kJ
+	-gamma 0 0
 		#                  Id:	1601431
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	NIST46.4                      
+		#        log K source:	NIST46.4
+		#      Delta H source:	NIST46.4
 		#T and ionic strength:	 0.00 25.0
-Cd+2 + 2Cyanide- = Cd(Cyanide)2
-	log_k	11.12
-	delta_h	-54.3	kJ
-	-gamma	0	0
+Cd+2 + 2 Cyanide- = Cd(Cyanide)2
+	log_k 11.12
+	delta_h -54.3 kJ
+	-gamma 0 0
 		#                  Id:	1601432
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	NIST46.4                      
+		#        log K source:	NIST46.4
+		#      Delta H source:	NIST46.4
 		#T and ionic strength:	 0.00 25.0
-Cd+2 + 3Cyanide- = Cd(Cyanide)3-
-	log_k	15.65
-	delta_h	-90.3	kJ
-	-gamma	0	0
+Cd+2 + 3 Cyanide- = Cd(Cyanide)3-
+	log_k 15.65
+	delta_h -90.3 kJ
+	-gamma 0 0
 		#                  Id:	1601433
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	NIST46.4                      
+		#        log K source:	NIST46.4
+		#      Delta H source:	NIST46.4
 		#T and ionic strength:	 0.00 25.0
-Cd+2 + 4Cyanide- = Cd(Cyanide)4-2
-	log_k	17.92
-	delta_h	-112	kJ
-	-gamma	0	0
+Cd+2 + 4 Cyanide- = Cd(Cyanide)4-2
+	log_k 17.92
+	delta_h -112 kJ
+	-gamma 0 0
 		#                  Id:	1601434
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	NIST46.4                      
+		#        log K source:	NIST46.4
+		#      Delta H source:	NIST46.4
 		#T and ionic strength:	 0.00 25.0
-Hg(OH)2 + 2H+ + Cyanide- = HgCyanide+ + 2H2O
-	log_k	23.194
-	delta_h	-136.72	kJ
-	-gamma	0	0
+Hg(OH)2 + 2 H+ + Cyanide- = HgCyanide+ + 2 H2O
+	log_k 23.194
+	delta_h -136.72 kJ
+	-gamma 0 0
 		#                  Id:	3611431
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	NIST46.4                      
+		#        log K source:	NIST46.4
+		#      Delta H source:	NIST46.4
 		#T and ionic strength:	 0.00 25.0
-Hg(OH)2 + 2H+ + 2Cyanide- = Hg(Cyanide)2 + 2H2O
-	log_k	38.944
-	delta_h	154.28	kJ
-	-gamma	0	0
+Hg(OH)2 + 2 H+ + 2 Cyanide- = Hg(Cyanide)2 + 2 H2O
+	log_k 38.944
+	delta_h 154.28 kJ
+	-gamma 0 0
 		#                  Id:	3611432
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	NIST46.4                      
+		#        log K source:	NIST46.4
+		#      Delta H source:	NIST46.4
 		#T and ionic strength:	 0.00 25.0
-Hg(OH)2 + 2H+ + 3Cyanide- = Hg(Cyanide)3- + 2H2O
-	log_k	42.504
-	delta_h	-262.72	kJ
-	-gamma	0	0
+Hg(OH)2 + 2 H+ + 3 Cyanide- = Hg(Cyanide)3- + 2 H2O
+	log_k 42.504
+	delta_h -262.72 kJ
+	-gamma 0 0
 		#                  Id:	3611433
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	NIST46.4                      
+		#        log K source:	NIST46.4
+		#      Delta H source:	NIST46.4
 		#T and ionic strength:	 0.00 25.0
-Hg(OH)2 + 2H+ + 4Cyanide- = Hg(Cyanide)4-2 + 2H2O
-	log_k	45.164
-	delta_h	-288.72	kJ
-	-gamma	0	0
+Hg(OH)2 + 2 H+ + 4 Cyanide- = Hg(Cyanide)4-2 + 2 H2O
+	log_k 45.164
+	delta_h -288.72 kJ
+	-gamma 0 0
 		#                  Id:	3611434
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	NIST46.4                      
+		#        log K source:	NIST46.4
+		#      Delta H source:	NIST46.4
 		#T and ionic strength:	 0.00 25.0
-Cu+ + 2Cyanide- = Cu(Cyanide)2-
-	log_k	21.9145
-	delta_h	-121	kJ
-	-gamma	0	0
+Cu+ + 2 Cyanide- = Cu(Cyanide)2-
+	log_k 21.9145
+	delta_h -121 kJ
+	-gamma 0 0
 		#                  Id:	2301432
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	NIST46.4                      
+		#        log K source:	NIST46.4
+		#      Delta H source:	NIST46.4
 		#T and ionic strength:	 0.10 25.0
-Cu+ + 3Cyanide- = Cu(Cyanide)3-2
-	log_k	27.2145
-	delta_h	-167.4	kJ
-	-gamma	0	0
+Cu+ + 3 Cyanide- = Cu(Cyanide)3-2
+	log_k 27.2145
+	delta_h -167.4 kJ
+	-gamma 0 0
 		#                  Id:	2301433
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	NIST46.4                      
+		#        log K source:	NIST46.4
+		#      Delta H source:	NIST46.4
 		#T and ionic strength:	 0.00 25.0
-Cu+ + 4Cyanide- = Cu(Cyanide)4-3
-	log_k	28.7145
-	delta_h	-214.2	kJ
-	-gamma	0	0
+Cu+ + 4 Cyanide- = Cu(Cyanide)4-3
+	log_k 28.7145
+	delta_h -214.2 kJ
+	-gamma 0 0
 		#                  Id:	2301431
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	NIST46.4                      
+		#        log K source:	NIST46.4
+		#      Delta H source:	NIST46.4
 		#T and ionic strength:	 0.00 25.0
-Ag+ + 2Cyanide- = Ag(Cyanide)2-
-	log_k	20.48
-	delta_h	-137	kJ
-	-gamma	0	0
+Ag+ + 2 Cyanide- = Ag(Cyanide)2-
+	log_k 20.48
+	delta_h -137 kJ
+	-gamma 0 0
 		#                  Id:	201432
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	NIST46.4                      
+		#        log K source:	NIST46.4
+		#      Delta H source:	NIST46.4
 		#T and ionic strength:	 0.00 25.0
-Ag+ + 3Cyanide- = Ag(Cyanide)3-2
-	log_k	21.7
-	delta_h	-140	kJ
-	-gamma	0	0
+Ag+ + 3 Cyanide- = Ag(Cyanide)3-2
+	log_k 21.7
+	delta_h -140 kJ
+	-gamma 0 0
 		#                  Id:	201433
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	NIST46.4                      
+		#        log K source:	NIST46.4
+		#      Delta H source:	NIST46.4
 		#T and ionic strength:	 0.00 25.0
 Ag+ + H2O + Cyanide- = Ag(Cyanide)OH- + H+
-	log_k	-0.777
-	delta_h	0	kJ
-	-gamma	0	0
+	log_k -0.777
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	201431
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	MTQ3.11                       
+		#        log K source:	NIST46.4
+		#      Delta H source:	MTQ3.11
 		#T and ionic strength:	 0.00 25.0
-Ni+2 + 4Cyanide- = Ni(Cyanide)4-2
-	log_k	30.2
-	delta_h	-180	kJ
-	-gamma	0	0
+Ni+2 + 4 Cyanide- = Ni(Cyanide)4-2
+	log_k 30.2
+	delta_h -180 kJ
+	-gamma 0 0
 		#                  Id:	5401431
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	NIST46.4                      
+		#        log K source:	NIST46.4
+		#      Delta H source:	NIST46.4
 		#T and ionic strength:	 0.00 25.0
-Ni+2 + 4Cyanide- + H+ = NiH(Cyanide)4-
-	log_k	36.0289
-	delta_h	0	kJ
-	-gamma	0	0
+Ni+2 + 4 Cyanide- + H+ = NiH(Cyanide)4-
+	log_k 36.0289
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	5401432
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	MTQ3.11                       
+		#        log K source:	NIST46.4
+		#      Delta H source:	MTQ3.11
 		#T and ionic strength:	 0.10 25.0
-Ni+2 + 4Cyanide- + 2H+ = NiH2Cyanide4
-	log_k	40.7434
-	delta_h	0	kJ
-	-gamma	0	0
+Ni+2 + 4 Cyanide- + 2 H+ = NiH2Cyanide4
+	log_k 40.7434
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	5401433
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	MTQ3.11                       
+		#        log K source:	NIST46.4
+		#      Delta H source:	MTQ3.11
 		#T and ionic strength:	 0.10 25.0
-Ni+2 + 4Cyanide- + 3H+ = NiH3(Cyanide)4+
-	log_k	43.3434
-	delta_h	0	kJ
-	-gamma	0	0
+Ni+2 + 4 Cyanide- + 3 H+ = NiH3(Cyanide)4+
+	log_k 43.3434
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	5401434
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	MTQ3.11                       
+		#        log K source:	NIST46.4
+		#      Delta H source:	MTQ3.11
 		#T and ionic strength:	 0.10 25.0
-Co+2 + 3Cyanide- = Co(Cyanide)3-
-	log_k	14.312
-	delta_h	0	kJ
-	-gamma	0	0
+Co+2 + 3 Cyanide- = Co(Cyanide)3-
+	log_k 14.312
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	2001431
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	MTQ3.11                       
+		#        log K source:	NIST46.4
+		#      Delta H source:	MTQ3.11
 		#T and ionic strength:	 1.00 25.0
-Co+2 + 5Cyanide- = Co(Cyanide)5-3
-	log_k	23
-	delta_h	-257	kJ
-	-gamma	0	0
+Co+2 + 5 Cyanide- = Co(Cyanide)5-3
+	log_k 23
+	delta_h -257 kJ
+	-gamma 0 0
 		#                  Id:	2001432
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	NIST46.4                      
+		#        log K source:	NIST46.4
+		#      Delta H source:	NIST46.4
 		#T and ionic strength:	 1.00 25.0
-Fe+2 + 6Cyanide- = Fe(Cyanide)6-4
-	log_k	35.4
-	delta_h	-358	kJ
-	-gamma	0	0
+Fe+2 + 6 Cyanide- = Fe(Cyanide)6-4
+	log_k 35.4
+	delta_h -358 kJ
+	-gamma 0 0
 		#                  Id:	2801431
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	NIST46.4                      
+		#        log K source:	NIST46.4
+		#      Delta H source:	NIST46.4
 		#T and ionic strength:	 0.00 25.0
-H+ + Fe+2 + 6Cyanide- = HFe(Cyanide)6-3
-	log_k	39.71
-	delta_h	-356	kJ
-	-gamma	0	0
+H+ + Fe+2 + 6 Cyanide- = HFe(Cyanide)6-3
+	log_k 39.71
+	delta_h -356 kJ
+	-gamma 0 0
 		#                  Id:	2801432
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	NIST46.4                      
+		#        log K source:	NIST46.4
+		#      Delta H source:	NIST46.4
 		#T and ionic strength:	 0.00 25.0
-2H+ + Fe+2 + 6Cyanide- = H2Fe(Cyanide)6-2
-	log_k	42.11
-	delta_h	-352	kJ
-	-gamma	0	0
+2 H+ + Fe+2 + 6 Cyanide- = H2Fe(Cyanide)6-2
+	log_k 42.11
+	delta_h -352 kJ
+	-gamma 0 0
 		#                  Id:	2801433
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	NIST46.4                      
+		#        log K source:	NIST46.4
+		#      Delta H source:	NIST46.4
 		#T and ionic strength:	 0.00 25.0
-Fe+3 + 6Cyanide- = Fe(Cyanide)6-3
-	log_k	43.6
-	delta_h	-293	kJ
-	-gamma	0	0
+Fe+3 + 6 Cyanide- = Fe(Cyanide)6-3
+	log_k 43.6
+	delta_h -293 kJ
+	-gamma 0 0
 		#                  Id:	2811431
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	NIST46.4                      
+		#        log K source:	NIST46.4
+		#      Delta H source:	NIST46.4
 		#T and ionic strength:	 0.00 25.0
-2Fe+3 + 6Cyanide- = Fe2(Cyanide)6
-	log_k	47.6355
-	delta_h	-218	kJ
-	-gamma	0	0
+2 Fe+3 + 6 Cyanide- = Fe2(Cyanide)6
+	log_k 47.6355
+	delta_h -218 kJ
+	-gamma 0 0
 		#                  Id:	2811432
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	NIST46.4                      
+		#        log K source:	NIST46.4
+		#      Delta H source:	NIST46.4
 		#T and ionic strength:	 0.50 25.0
-Sn(OH)2 + Fe+3 + 6Cyanide- + 2H+ = SnFe(Cyanide)6- + 2H2O
-	log_k	53.54
-	delta_h	0	kJ
-	-gamma	0	0
+Sn(OH)2 + Fe+3 + 6 Cyanide- + 2 H+ = SnFe(Cyanide)6- + 2 H2O
+	log_k 53.54
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	7901431
-		#        log K source:	Ba1987                        
-		#      Delta H source:	                              
+		#        log K source:	Ba1987
+		#      Delta H source:	
 		#T and ionic strength:	 0.00 25.0
-NH4+ + Fe+2 + 6Cyanide- = NH4Fe(Cyanide)6-3
-	log_k	37.7
-	delta_h	-354	kJ
-	-gamma	0	0
+NH4+ + Fe+2 + 6 Cyanide- = NH4Fe(Cyanide)6-3
+	log_k 37.7
+	delta_h -354 kJ
+	-gamma 0 0
 		#                  Id:	4901431
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	NIST46.4                      
+		#        log K source:	NIST46.4
+		#      Delta H source:	NIST46.4
 		#T and ionic strength:	 0.00 25.0
-Tl+ + Fe+2 + 6Cyanide- = TlFe(Cyanide)6-3
-	log_k	38.4
-	delta_h	-365.5	kJ
-	-gamma	0	0
+Tl+ + Fe+2 + 6 Cyanide- = TlFe(Cyanide)6-3
+	log_k 38.4
+	delta_h -365.5 kJ
+	-gamma 0 0
 		#                  Id:	8701432
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	NIST46.4                      
+		#        log K source:	NIST46.4
+		#      Delta H source:	NIST46.4
 		#T and ionic strength:	 0.00 25.0
-Mg+2 + Fe+3 + 6Cyanide- = MgFe(Cyanide)6-
-	log_k	46.39
-	delta_h	-290	kJ
-	-gamma	0	0
+Mg+2 + Fe+3 + 6 Cyanide- = MgFe(Cyanide)6-
+	log_k 46.39
+	delta_h -290 kJ
+	-gamma 0 0
 		#                  Id:	4601431
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	NIST46.4                      
+		#        log K source:	NIST46.4
+		#      Delta H source:	NIST46.4
 		#T and ionic strength:	 0.00 25.0
-Mg+2 + Fe+2 + 6Cyanide- = MgFe(Cyanide)6-2
-	log_k	39.21
-	delta_h	-346	kJ
-	-gamma	0	0
+Mg+2 + Fe+2 + 6 Cyanide- = MgFe(Cyanide)6-2
+	log_k 39.21
+	delta_h -346 kJ
+	-gamma 0 0
 		#                  Id:	4601432
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	NIST46.4                      
+		#        log K source:	NIST46.4
+		#      Delta H source:	NIST46.4
 		#T and ionic strength:	 0.00 25.0
-Ca+2 + Fe+3 + 6Cyanide- = CaFe(Cyanide)6-
-	log_k	46.43
-	delta_h	-291	kJ
-	-gamma	0	0
+Ca+2 + Fe+3 + 6 Cyanide- = CaFe(Cyanide)6-
+	log_k 46.43
+	delta_h -291 kJ
+	-gamma 0 0
 		#                  Id:	1501431
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	NIST46.4                      
+		#        log K source:	NIST46.4
+		#      Delta H source:	NIST46.4
 		#T and ionic strength:	 0.00 25.0
-Ca+2 + Fe+2 + 6Cyanide- = CaFe(Cyanide)6-2
-	log_k	39.1
-	delta_h	-347	kJ
-	-gamma	0	0
+Ca+2 + Fe+2 + 6 Cyanide- = CaFe(Cyanide)6-2
+	log_k 39.1
+	delta_h -347 kJ
+	-gamma 0 0
 		#                  Id:	1501432
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	NIST46.4                      
+		#        log K source:	NIST46.4
+		#      Delta H source:	NIST46.4
 		#T and ionic strength:	 0.00 25.0
-2Ca+2 + Fe+2 + 6Cyanide- = Ca2Fe(Cyanide)6
-	log_k	40.6
-	delta_h	-350.201	kJ
-	-gamma	0	0
+2 Ca+2 + Fe+2 + 6 Cyanide- = Ca2Fe(Cyanide)6
+	log_k 40.6
+	delta_h -350.201 kJ
+	-gamma 0 0
 		#                  Id:	1501433
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	MTQ3.11                       
+		#        log K source:	NIST46.4
+		#      Delta H source:	MTQ3.11
 		#T and ionic strength:	 0.00 25.0
-Sr+2 + Fe+3 + 6Cyanide- = SrFe(Cyanide)6-
-	log_k	46.45
-	delta_h	-292	kJ
-	-gamma	0	0
+Sr+2 + Fe+3 + 6 Cyanide- = SrFe(Cyanide)6-
+	log_k 46.45
+	delta_h -292 kJ
+	-gamma 0 0
 		#                  Id:	8001431
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	NIST46.4                      
+		#        log K source:	NIST46.4
+		#      Delta H source:	NIST46.4
 		#T and ionic strength:	 0.00 25.0
-Sr+2 + Fe+2 + 6Cyanide- = SrFe(Cyanide)6-2
-	log_k	39.1
-	delta_h	-350	kJ
-	-gamma	0	0
+Sr+2 + Fe+2 + 6 Cyanide- = SrFe(Cyanide)6-2
+	log_k 39.1
+	delta_h -350 kJ
+	-gamma 0 0
 		#                  Id:	8001432
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	NIST46.4                      
+		#        log K source:	NIST46.4
+		#      Delta H source:	NIST46.4
 		#T and ionic strength:	 0.00 25.0
-Ba+2 + Fe+2 + 6Cyanide- = BaFe(Cyanide)6-2
-	log_k	39.19
-	delta_h	-342	kJ
-	-gamma	0	0
+Ba+2 + Fe+2 + 6 Cyanide- = BaFe(Cyanide)6-2
+	log_k 39.19
+	delta_h -342 kJ
+	-gamma 0 0
 		#                  Id:	1001430
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	NIST46.4                      
+		#        log K source:	NIST46.4
+		#      Delta H source:	NIST46.4
 		#T and ionic strength:	 0.00 25.0
-Ba+2 + Fe+3 + 6Cyanide- = BaFe(Cyanide)6-
-	log_k	46.48
-	delta_h	-292	kJ
-	-gamma	0	0
+Ba+2 + Fe+3 + 6 Cyanide- = BaFe(Cyanide)6-
+	log_k 46.48
+	delta_h -292 kJ
+	-gamma 0 0
 		#                  Id:	1001431
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	NIST46.4                      
+		#        log K source:	NIST46.4
+		#      Delta H source:	NIST46.4
 		#T and ionic strength:	 0.00 25.0
-Na+ + Fe+2 + 6Cyanide- = NaFe(Cyanide)6-3
-	log_k	37.6
-	delta_h	-354	kJ
-	-gamma	0	0
+Na+ + Fe+2 + 6 Cyanide- = NaFe(Cyanide)6-3
+	log_k 37.6
+	delta_h -354 kJ
+	-gamma 0 0
 		#                  Id:	5001431
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	NIST46.4                      
+		#        log K source:	NIST46.4
+		#      Delta H source:	NIST46.4
 		#T and ionic strength:	 0.00 25.0
-K+ + Fe+2 + 6Cyanide- = KFe(Cyanide)6-3
-	log_k	37.75
-	delta_h	-353.9	kJ
-	-gamma	0	0
+K+ + Fe+2 + 6 Cyanide- = KFe(Cyanide)6-3
+	log_k 37.75
+	delta_h -353.9 kJ
+	-gamma 0 0
 		#                  Id:	4101433
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	NIST46.4                      
+		#        log K source:	NIST46.4
+		#      Delta H source:	NIST46.4
 		#T and ionic strength:	 0.00 25.0
-K+ + Fe+3 + 6Cyanide- = KFe(Cyanide)6-2
-	log_k	45.04
-	delta_h	-291	kJ
-	-gamma	0	0
+K+ + Fe+3 + 6 Cyanide- = KFe(Cyanide)6-2
+	log_k 45.04
+	delta_h -291 kJ
+	-gamma 0 0
 		#                  Id:	4101430
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	NIST46.4                      
+		#        log K source:	NIST46.4
+		#      Delta H source:	NIST46.4
 		#T and ionic strength:	 0.00 25.0
 H+ + PO4-3 = HPO4-2
-	log_k	12.375
-	delta_h	-15	kJ
-	-gamma	5	0
+	log_k 12.375
+	delta_h -15 kJ
+	-gamma 5 0
 		#                  Id:	3305800
-		#        log K source:	NIST46.3                      
-		#      Delta H source:	NIST46.3                      
+		#        log K source:	NIST46.3
+		#      Delta H source:	NIST46.3
 		#T and ionic strength:	 0.00 25.0
-2H+ + PO4-3 = H2PO4-
-	log_k	19.573
-	delta_h	-18	kJ
-	-gamma	5.4	0
+2 H+ + PO4-3 = H2PO4-
+	log_k 19.573
+	delta_h -18 kJ
+	-gamma 5.4 0
 		#                  Id:	3305801
-		#        log K source:	NIST46.3                      
-		#      Delta H source:	NIST46.3                      
+		#        log K source:	NIST46.3
+		#      Delta H source:	NIST46.3
 		#T and ionic strength:	 0.00 25.0
-3H+ + PO4-3 = H3PO4
-	log_k	21.721
-	delta_h	-10.1	kJ
-	-gamma	0	0
+3 H+ + PO4-3 = H3PO4
+	log_k 21.721
+	delta_h -10.1 kJ
+	-gamma 0 0
 		#                  Id:	3305802
-		#        log K source:	NIST46.3                      
-		#      Delta H source:	NIST46.3                      
+		#        log K source:	NIST46.3
+		#      Delta H source:	NIST46.3
 		#T and ionic strength:	 0.00 25.0
 Co+2 + H+ + PO4-3 = CoHPO4
-	log_k	15.4128
-	delta_h	0	kJ
-	-gamma	0	0
+	log_k 15.4128
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	2005800
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	MTQ3.11                       
+		#        log K source:	NIST46.4
+		#      Delta H source:	MTQ3.11
 		#T and ionic strength:	 0.10 25.0
-Fe+2 + 2H+ + PO4-3 = FeH2PO4+
-	log_k	22.273
-	delta_h	0	kJ
-	-gamma	5.4	0
+Fe+2 + 2 H+ + PO4-3 = FeH2PO4+
+	log_k 22.273
+	delta_h 0 kJ
+	-gamma 5.4 0
 		#                  Id:	2805800
-		#        log K source:	NIST46.3                      
-		#      Delta H source:	MTQ3.11                       
+		#        log K source:	NIST46.3
+		#      Delta H source:	MTQ3.11
 		#T and ionic strength:	 0.00 25.0
 Fe+2 + H+ + PO4-3 = FeHPO4
-	log_k	15.975
-	delta_h	0	kJ
-	-gamma	0	0
+	log_k 15.975
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	2805801
-		#        log K source:	NIST46.3                      
-		#      Delta H source:	MTQ3.11                       
+		#        log K source:	NIST46.3
+		#      Delta H source:	MTQ3.11
 		#T and ionic strength:	 0.00 25.0
-Fe+3 + 2H+ + PO4-3 = FeH2PO4+2
-	log_k	23.8515
-	delta_h	0	kJ
-	-gamma	5.4	0
+Fe+3 + 2 H+ + PO4-3 = FeH2PO4+2
+	log_k 23.8515
+	delta_h 0 kJ
+	-gamma 5.4 0
 		#                  Id:	2815801
-		#        log K source:	NIST46.3                      
-		#      Delta H source:	MTQ3.11                       
+		#        log K source:	NIST46.3
+		#      Delta H source:	MTQ3.11
 		#T and ionic strength:	 0.50 25.0
 Fe+3 + H+ + PO4-3 = FeHPO4+
-	log_k	22.292
-	delta_h	-30.5432	kJ
-	-gamma	5.4	0
+	log_k 22.292
+	delta_h -30.5432 kJ
+	-gamma 5.4 0
 		#                  Id:	2815800
-		#        log K source:	NIST46.3                      
-		#      Delta H source:	MTQ3.11                       
+		#        log K source:	NIST46.3
+		#      Delta H source:	MTQ3.11
 		#T and ionic strength:	 0.50 25.0
-Cr(OH)2+ + 4H+ + PO4-3 = CrH2PO4+2 + 2H2O
-	log_k	31.9068
-	delta_h	0	kJ
-	-gamma	0	0
+Cr(OH)2+ + 4 H+ + PO4-3 = CrH2PO4+2 + 2 H2O
+	log_k 31.9068
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	2115800
-		#        log K source:	MTQ3.11                       
-		#      Delta H source:	MTQ3.11                       
-		#T and ionic strength:	          
+		#        log K source:	MTQ3.11
+		#      Delta H source:	MTQ3.11
+		#T and ionic strength:	
 U+4 + PO4-3 + H+ = UHPO4+2
-	log_k	24.443
-	delta_h	31.38	kJ
-	-gamma	0	0
+	log_k 24.443
+	delta_h 31.38 kJ
+	-gamma 0 0
 		#                  Id:	8915800
-		#        log K source:	MTQ3.11                       
-		#      Delta H source:	MTQ3.11                       
-		#T and ionic strength:	          
-U+4 + 2PO4-3 + 2H+ = U(HPO4)2
-	log_k	46.833
-	delta_h	7.1128	kJ
-	-gamma	0	0
+		#        log K source:	MTQ3.11
+		#      Delta H source:	MTQ3.11
+		#T and ionic strength:	
+U+4 + 2 PO4-3 + 2 H+ = U(HPO4)2
+	log_k 46.833
+	delta_h 7.1128 kJ
+	-gamma 0 0
 		#                  Id:	8915801
-		#        log K source:	MTQ3.11                       
-		#      Delta H source:	MTQ3.11                       
-		#T and ionic strength:	          
-U+4 + 3PO4-3 + 3H+ = U(HPO4)3-2
-	log_k	67.564
-	delta_h	-32.6352	kJ
-	-gamma	0	0
+		#        log K source:	MTQ3.11
+		#      Delta H source:	MTQ3.11
+		#T and ionic strength:	
+U+4 + 3 PO4-3 + 3 H+ = U(HPO4)3-2
+	log_k 67.564
+	delta_h -32.6352 kJ
+	-gamma 0 0
 		#                  Id:	8915802
-		#        log K source:	MTQ3.11                       
-		#      Delta H source:	MTQ3.11                       
-		#T and ionic strength:	          
-U+4 + 4PO4-3 + 4H+ = U(HPO4)4-4
-	log_k	88.483
-	delta_h	-110.876	kJ
-	-gamma	0	0
+		#        log K source:	MTQ3.11
+		#      Delta H source:	MTQ3.11
+		#T and ionic strength:	
+U+4 + 4 PO4-3 + 4 H+ = U(HPO4)4-4
+	log_k 88.483
+	delta_h -110.876 kJ
+	-gamma 0 0
 		#                  Id:	8915803
-		#        log K source:	MTQ3.11                       
-		#      Delta H source:	MTQ3.11                       
-		#T and ionic strength:	          
+		#        log K source:	MTQ3.11
+		#      Delta H source:	MTQ3.11
+		#T and ionic strength:	
 UO2+2 + H+ + PO4-3 = UO2HPO4
-	log_k	19.655
-	delta_h	-8.7864	kJ
-	-gamma	0	0
+	log_k 19.655
+	delta_h -8.7864 kJ
+	-gamma 0 0
 		#                  Id:	8935800
-		#        log K source:	NIST46.3                      
-		#      Delta H source:	MTQ3.11                       
+		#        log K source:	NIST46.3
+		#      Delta H source:	MTQ3.11
 		#T and ionic strength:	 0.00 25.0
-UO2+2 + 2PO4-3 + 2H+ = UO2(HPO4)2-2
-	log_k	42.988
-	delta_h	-47.6934	kJ
-	-gamma	0	0
+UO2+2 + 2 PO4-3 + 2 H+ = UO2(HPO4)2-2
+	log_k 42.988
+	delta_h -47.6934 kJ
+	-gamma 0 0
 		#                  Id:	8935801
-		#        log K source:	MTQ3.11                       
-		#      Delta H source:	MTQ3.11                       
-		#T and ionic strength:	          
-UO2+2 + 2H+ + PO4-3 = UO2H2PO4+
-	log_k	22.833
-	delta_h	-15.4808	kJ
-	-gamma	0	0
+		#        log K source:	MTQ3.11
+		#      Delta H source:	MTQ3.11
+		#T and ionic strength:	
+UO2+2 + 2 H+ + PO4-3 = UO2H2PO4+
+	log_k 22.833
+	delta_h -15.4808 kJ
+	-gamma 0 0
 		#                  Id:	8935802
-		#        log K source:	NIST46.3                      
-		#      Delta H source:	MTQ3.11                       
+		#        log K source:	NIST46.3
+		#      Delta H source:	MTQ3.11
 		#T and ionic strength:	 0.00 25.0
-UO2+2 + 2PO4-3 + 4H+ = UO2(H2PO4)2
-	log_k	44.7
-	delta_h	-69.036	kJ
-	-gamma	0	0
+UO2+2 + 2 PO4-3 + 4 H+ = UO2(H2PO4)2
+	log_k 44.7
+	delta_h -69.036 kJ
+	-gamma 0 0
 		#                  Id:	8935803
-		#        log K source:	MTQ3.11                       
-		#      Delta H source:	MTQ3.11                       
-		#T and ionic strength:	          
-UO2+2 + 3PO4-3 + 6H+ = UO2(H2PO4)3-
-	log_k	66.245
-	delta_h	-119.662	kJ
-	-gamma	0	0
+		#        log K source:	MTQ3.11
+		#      Delta H source:	MTQ3.11
+		#T and ionic strength:	
+UO2+2 + 3 PO4-3 + 6 H+ = UO2(H2PO4)3-
+	log_k 66.245
+	delta_h -119.662 kJ
+	-gamma 0 0
 		#                  Id:	8935804
-		#        log K source:	MTQ3.11                       
-		#      Delta H source:	MTQ3.11                       
-		#T and ionic strength:	          
+		#        log K source:	MTQ3.11
+		#      Delta H source:	MTQ3.11
+		#T and ionic strength:	
 UO2+2 + PO4-3 = UO2PO4-
-	log_k	13.25
-	delta_h	0	kJ
-	-gamma	0	0
+	log_k 13.25
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	8935805
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	MTQ3.11                       
+		#        log K source:	NIST46.4
+		#      Delta H source:	MTQ3.11
 		#T and ionic strength:	 0.00 25.0
 Mg+2 + PO4-3 = MgPO4-
-	log_k	4.654
-	delta_h	12.9704	kJ
-	-gamma	5.4	0
+	log_k 4.654
+	delta_h 12.9704 kJ
+	-gamma 5.4 0
 		#                  Id:	4605800
-		#        log K source:	SCD3.02 (1993 GMa)            
-		#      Delta H source:	MTQ3.11                       
+		#        log K source:	SCD3.02 (1993 GMa)
+		#      Delta H source:	MTQ3.11
 		#T and ionic strength:	 0.20 25.0
-Mg+2 + 2H+ + PO4-3 = MgH2PO4+
-	log_k	21.2561
-	delta_h	-4.6861	kJ
-	-gamma	5.4	0
+Mg+2 + 2 H+ + PO4-3 = MgH2PO4+
+	log_k 21.2561
+	delta_h -4.6861 kJ
+	-gamma 5.4 0
 		#                  Id:	4605801
-		#        log K source:	NIST46.3                      
-		#      Delta H source:	MTQ3.11                       
+		#        log K source:	NIST46.3
+		#      Delta H source:	MTQ3.11
 		#T and ionic strength:	 0.00 37.0
 Mg+2 + H+ + PO4-3 = MgHPO4
-	log_k	15.175
-	delta_h	-3	kJ
-	-gamma	0	0
+	log_k 15.175
+	delta_h -3 kJ
+	-gamma 0 0
 		#                  Id:	4605802
-		#        log K source:	NIST46.3                      
-		#      Delta H source:	NIST46.3                      
+		#        log K source:	NIST46.3
+		#      Delta H source:	NIST46.3
 		#T and ionic strength:	 0.00 25.0
 Ca+2 + H+ + PO4-3 = CaHPO4
-	log_k	15.035
-	delta_h	-3	kJ
-	-gamma	0	0
+	log_k 15.035
+	delta_h -3 kJ
+	-gamma 0 0
 		#                  Id:	1505800
-		#        log K source:	NIST46.3                      
-		#      Delta H source:	NIST46.3                      
+		#        log K source:	NIST46.3
+		#      Delta H source:	NIST46.3
 		#T and ionic strength:	 0.00 25.0
 Ca+2 + PO4-3 = CaPO4-
-	log_k	6.46
-	delta_h	12.9704	kJ
-	-gamma	5.4	0
+	log_k 6.46
+	delta_h 12.9704 kJ
+	-gamma 5.4 0
 		#                  Id:	1505801
-		#        log K source:	SCD3.02 (1993 GMa)            
-		#      Delta H source:	MTQ3.11                       
+		#        log K source:	SCD3.02 (1993 GMa)
+		#      Delta H source:	MTQ3.11
 		#T and ionic strength:	 0.00 25.0
-Ca+2 + 2H+ + PO4-3 = CaH2PO4+
-	log_k	20.923
-	delta_h	-6	kJ
-	-gamma	5.4	0
+Ca+2 + 2 H+ + PO4-3 = CaH2PO4+
+	log_k 20.923
+	delta_h -6 kJ
+	-gamma 5.4 0
 		#                  Id:	1505802
-		#        log K source:	NIST46.3                      
-		#      Delta H source:	NIST46.3                      
+		#        log K source:	NIST46.3
+		#      Delta H source:	NIST46.3
 		#T and ionic strength:	 0.00 25.0
 Sr+2 + H+ + PO4-3 = SrHPO4
-	log_k	14.8728
-	delta_h	0	kJ
-	-gamma	0	0
+	log_k 14.8728
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	8005800
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	MTQ3.11                       
+		#        log K source:	NIST46.4
+		#      Delta H source:	MTQ3.11
 		#T and ionic strength:	 0.10 25.0
-Sr+2 + 2H+ + PO4-3 = SrH2PO4+
-	log_k	20.4019
-	delta_h	0	kJ
-	-gamma	0	0
+Sr+2 + 2 H+ + PO4-3 = SrH2PO4+
+	log_k 20.4019
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	8005801
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	MTQ3.11                       
+		#        log K source:	NIST46.4
+		#      Delta H source:	MTQ3.11
 		#T and ionic strength:	 0.10 20.0
 Na+ + H+ + PO4-3 = NaHPO4-
-	log_k	13.445
-	delta_h	0	kJ
-	-gamma	5.4	0
+	log_k 13.445
+	delta_h 0 kJ
+	-gamma 5.4 0
 		#                  Id:	5005800
-		#        log K source:	NIST46.3                      
-		#      Delta H source:	MTQ3.11                       
+		#        log K source:	NIST46.3
+		#      Delta H source:	MTQ3.11
 		#T and ionic strength:	 0.00 25.0
 K+ + H+ + PO4-3 = KHPO4-
-	log_k	13.255
-	delta_h	0	kJ
-	-gamma	5.4	0
+	log_k 13.255
+	delta_h 0 kJ
+	-gamma 5.4 0
 		#                  Id:	4105800
-		#        log K source:	NIST46.3                      
-		#      Delta H source:	MTQ3.11                       
+		#        log K source:	NIST46.3
+		#      Delta H source:	MTQ3.11
 		#T and ionic strength:	 0.00 25.0
-H3AsO3 = AsO3-3 + 3H+
-	log_k	-34.744
-	delta_h	84.726	kJ
-	-gamma	0	0
+H3AsO3 = AsO3-3 + 3 H+
+	log_k -34.744
+	delta_h 84.726 kJ
+	-gamma 0 0
 		#                  Id:	3300602
-		#        log K source:	MTQ3.11                       
-		#      Delta H source:	MTQ3.11                       
-		#T and ionic strength:	          
-H3AsO3 = HAsO3-2 + 2H+
-	log_k	-21.33
-	delta_h	59.4086	kJ
-	-gamma	0	0
+		#        log K source:	MTQ3.11
+		#      Delta H source:	MTQ3.11
+		#T and ionic strength:	
+H3AsO3 = HAsO3-2 + 2 H+
+	log_k -21.33
+	delta_h 59.4086 kJ
+	-gamma 0 0
 		#                  Id:	3300601
-		#        log K source:	MTQ3.11                       
-		#      Delta H source:	MTQ3.11                       
-		#T and ionic strength:	          
+		#        log K source:	MTQ3.11
+		#      Delta H source:	MTQ3.11
+		#T and ionic strength:	
 H3AsO3 = H2AsO3- + H+
-	log_k	-9.29
-	delta_h	27.41	kJ
-	-gamma	0	0
+	log_k -9.29
+	delta_h 27.41 kJ
+	-gamma 0 0
 		#                  Id:	3300600
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	NIST2.1.1                     
+		#        log K source:	NIST46.4
+		#      Delta H source:	NIST2.1.1
 		#T and ionic strength:	 0.00 25.0
 H3AsO3 + H+ = H4AsO3+
-	log_k	-0.305
-	delta_h	0	kJ
-	-gamma	0	0
+	log_k -0.305
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	3300603
-		#        log K source:	MTQ3.11                       
-		#      Delta H source:	MTQ3.11                       
-		#T and ionic strength:	          
-H3AsO4 = AsO4-3 + 3H+
-	log_k	-20.7
-	delta_h	12.9	kJ
-	-gamma	0	0
+		#        log K source:	MTQ3.11
+		#      Delta H source:	MTQ3.11
+		#T and ionic strength:	
+H3AsO4 = AsO4-3 + 3 H+
+	log_k -20.7
+	delta_h 12.9 kJ
+	-gamma 0 0
 		#                  Id:	3300613
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	NIST46.4                      
+		#        log K source:	NIST46.4
+		#      Delta H source:	NIST46.4
 		#T and ionic strength:	 0.00 25.0
-H3AsO4 = HAsO4-2 + 2H+
-	log_k	-9.2
-	delta_h	-4.1	kJ
-	-gamma	0	0
+H3AsO4 = HAsO4-2 + 2 H+
+	log_k -9.2
+	delta_h -4.1 kJ
+	-gamma 0 0
 		#                  Id:	3300612
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	NIST46.4                      
+		#        log K source:	NIST46.4
+		#      Delta H source:	NIST46.4
 		#T and ionic strength:	 0.00 25.0
 H3AsO4 = H2AsO4- + H+
-	log_k	-2.24
-	delta_h	-7.1	kJ
-	-gamma	0	0
+	log_k -2.24
+	delta_h -7.1 kJ
+	-gamma 0 0
 		#                  Id:	3300611
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	NIST46.4                      
+		#        log K source:	NIST46.4
+		#      Delta H source:	NIST46.4
 		#T and ionic strength:	 0.00 25.0
 Sb(OH)3 + H2O = Sb(OH)4- + H+
-	log_k	-12.0429
-	delta_h	69.8519	kJ
-	-gamma	0	0
+	log_k -12.0429
+	delta_h 69.8519 kJ
+	-gamma 0 0
 		#                  Id:	7400020
-		#        log K source:	PNL89                         
-		#      Delta H source:	PNL89                         
-		#T and ionic strength:	          
+		#        log K source:	PNL89
+		#      Delta H source:	PNL89
+		#T and ionic strength:	
 Sb(OH)3 + H+ = Sb(OH)2+ + H2O
-	log_k	1.3853
-	delta_h	0	kJ
-	-gamma	0	0
+	log_k 1.3853
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	7403302
-		#        log K source:	PNL89                         
-		#      Delta H source:	PNL89                         
-		#T and ionic strength:	          
+		#        log K source:	PNL89
+		#      Delta H source:	PNL89
+		#T and ionic strength:	
 Sb(OH)3 = HSbO2 + H2O
-	log_k	-0.0105
-	delta_h	-0.13	kJ
-	-gamma	0	0
+	log_k -0.0105
+	delta_h -0.13 kJ
+	-gamma 0 0
 		#                  Id:	7400021
-		#        log K source:	NIST2.1.1                     
-		#      Delta H source:	NIST2.1.1                     
-		#T and ionic strength:	          
+		#        log K source:	NIST2.1.1
+		#      Delta H source:	NIST2.1.1
+		#T and ionic strength:	
 Sb(OH)3 = SbO2- + H2O + H+
-	log_k	-11.8011
-	delta_h	70.1866	kJ
-	-gamma	0	0
+	log_k -11.8011
+	delta_h 70.1866 kJ
+	-gamma 0 0
 		#                  Id:	7403301
-		#        log K source:	PNL89                         
-		#      Delta H source:	PNL89                         
-		#T and ionic strength:	          
-Sb(OH)3 + H+ = SbO+ + 2H2O
-	log_k	0.9228
-	delta_h	8.2425	kJ
-	-gamma	0	0
+		#        log K source:	PNL89
+		#      Delta H source:	PNL89
+		#T and ionic strength:	
+Sb(OH)3 + H+ = SbO+ + 2 H2O
+	log_k 0.9228
+	delta_h 8.2425 kJ
+	-gamma 0 0
 		#                  Id:	7403300
-		#        log K source:	PNL89                         
-		#      Delta H source:	PNL89                         
-		#T and ionic strength:	          
-Sb(OH)6- = SbO3- + 3H2O
-	log_k	2.9319
-	delta_h	0	kJ
-	-gamma	0	0
+		#        log K source:	PNL89
+		#      Delta H source:	PNL89
+		#T and ionic strength:	
+Sb(OH)6- = SbO3- + 3 H2O
+	log_k 2.9319
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	7410021
-		#        log K source:	PNL89                         
-		#      Delta H source:	PNL89                         
-		#T and ionic strength:	          
-Sb(OH)6- + 2H+ = SbO2+ + 4H2O
-	log_k	2.3895
-	delta_h	0	kJ
-	-gamma	0	0
+		#        log K source:	PNL89
+		#      Delta H source:	PNL89
+		#T and ionic strength:	
+Sb(OH)6- + 2 H+ = SbO2+ + 4 H2O
+	log_k 2.3895
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	7413300
-		#        log K source:	PNL89                         
-		#      Delta H source:	PNL89                         
-		#T and ionic strength:	          
+		#        log K source:	PNL89
+		#      Delta H source:	PNL89
+		#T and ionic strength:	
 H+ + CO3-2 = HCO3-
-	log_k	10.329
-	delta_h	-14.6	kJ
-	-gamma	5.4	0
+	log_k 10.329
+	delta_h -14.6 kJ
+	-gamma 5.4 0
 		#                  Id:	3301400
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	NIST46.4                      
+		#        log K source:	NIST46.4
+		#      Delta H source:	NIST46.4
 		#T and ionic strength:	 0.00 25.0
-2H+ + CO3-2 = H2CO3
-	log_k	16.681
-	delta_h	-23.76	kJ
-	-gamma	0	0
+2 H+ + CO3-2 = H2CO3
+	log_k 16.681
+	delta_h -23.76 kJ
+	-gamma 0 0
 		#                  Id:	3301401
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	NIST46.4                      
+		#        log K source:	NIST46.4
+		#      Delta H source:	NIST46.4
 		#T and ionic strength:	 0.00 25.0
-Pb+2 + 2CO3-2 = Pb(CO3)2-2
-	log_k	9.938
-	delta_h	0	kJ
-	-gamma	0	0
+Pb+2 + 2 CO3-2 = Pb(CO3)2-2
+	log_k 9.938
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	6001400
-		#        log K source:	NIST46.3                      
-		#      Delta H source:	MTQ3.11                       
+		#        log K source:	NIST46.3
+		#      Delta H source:	MTQ3.11
 		#T and ionic strength:	 0.50 25.0
 Pb+2 + CO3-2 = PbCO3
-	log_k	6.478
-	delta_h	0	kJ
-	-gamma	0	0
+	log_k 6.478
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	6001401
-		#        log K source:	NIST46.3                      
-		#      Delta H source:	MTQ3.11                       
+		#        log K source:	NIST46.3
+		#      Delta H source:	MTQ3.11
 		#T and ionic strength:	 0.50 25.0
 Pb+2 + CO3-2 + H+ = PbHCO3+
-	log_k	13.2
-	delta_h	0	kJ
-	-gamma	0	0
+	log_k 13.2
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	6001402
-		#        log K source:	MTQ3.11                       
-		#      Delta H source:	MTQ3.11                       
-		#T and ionic strength:	          
+		#        log K source:	MTQ3.11
+		#      Delta H source:	MTQ3.11
+		#T and ionic strength:	
 Zn+2 + CO3-2 = ZnCO3
-	log_k	4.76
-	delta_h	0	kJ
-	-gamma	0	0
+	log_k 4.76
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	9501401
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	MTQ3.11                       
+		#        log K source:	NIST46.4
+		#      Delta H source:	MTQ3.11
 		#T and ionic strength:	 0.00 25.0
 Zn+2 + H+ + CO3-2 = ZnHCO3+
-	log_k	11.829
-	delta_h	0	kJ
-	-gamma	0	0
+	log_k 11.829
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	9501400
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	MTQ3.11                       
+		#        log K source:	NIST46.4
+		#      Delta H source:	MTQ3.11
 		#T and ionic strength:	 0.00 25.0
-Hg(OH)2 + 2H+ + CO3-2 = HgCO3 + 2H2O
-	log_k	18.272
-	delta_h	0	kJ
-	-gamma	0	0
+Hg(OH)2 + 2 H+ + CO3-2 = HgCO3 + 2 H2O
+	log_k 18.272
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	3611401
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	MTQ3.11                       
+		#        log K source:	NIST46.4
+		#      Delta H source:	MTQ3.11
 		#T and ionic strength:	 0.50 25.0
-Hg(OH)2 + 2H+ + 2CO3-2 = Hg(CO3)2-2 + 2H2O
-	log_k	21.772
-	delta_h	0	kJ
-	-gamma	0	0
+Hg(OH)2 + 2 H+ + 2 CO3-2 = Hg(CO3)2-2 + 2 H2O
+	log_k 21.772
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	3611402
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	MTQ3.11                       
+		#        log K source:	NIST46.4
+		#      Delta H source:	MTQ3.11
 		#T and ionic strength:	 0.50 25.0
-Hg(OH)2 + 3H+ + CO3-2 = HgHCO3+ + 2H2O
-	log_k	22.542
-	delta_h	0	kJ
-	-gamma	0	0
+Hg(OH)2 + 3 H+ + CO3-2 = HgHCO3+ + 2 H2O
+	log_k 22.542
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	3611403
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	MTQ3.11                       
+		#        log K source:	NIST46.4
+		#      Delta H source:	MTQ3.11
 		#T and ionic strength:	 0.50 25.0
 Cd+2 + CO3-2 = CdCO3
-	log_k	4.3578
-	delta_h	0	kJ
-	-gamma	0	0
+	log_k 4.3578
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	1601401
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	MTQ3.11                       
+		#        log K source:	NIST46.4
+		#      Delta H source:	MTQ3.11
 		#T and ionic strength:	 0.10 25.0
 Cd+2 + H+ + CO3-2 = CdHCO3+
-	log_k	10.6863
-	delta_h	0	kJ
-	-gamma	0	0
+	log_k 10.6863
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	1601400
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	MTQ3.11                       
+		#        log K source:	NIST46.4
+		#      Delta H source:	MTQ3.11
 		#T and ionic strength:	 3.00 25.0
-Cd+2 + 2CO3-2 = Cd(CO3)2-2
-	log_k	7.2278
-	delta_h	0	kJ
-	-gamma	0	0
+Cd+2 + 2 CO3-2 = Cd(CO3)2-2
+	log_k 7.2278
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	1601403
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	MTQ3.11                       
+		#        log K source:	NIST46.4
+		#      Delta H source:	MTQ3.11
 		#T and ionic strength:	 0.10 20.0
 Cu+2 + CO3-2 = CuCO3
-	log_k	6.77
-	delta_h	0	kJ
-	-gamma	0	0
+	log_k 6.77
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	2311400
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	MTQ3.11                       
+		#        log K source:	NIST46.4
+		#      Delta H source:	MTQ3.11
 		#T and ionic strength:	 0.00 25.0
 Cu+2 + H+ + CO3-2 = CuHCO3+
-	log_k	12.129
-	delta_h	0	kJ
-	-gamma	0	0
+	log_k 12.129
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	2311402
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	MTQ3.11                       
+		#        log K source:	NIST46.4
+		#      Delta H source:	MTQ3.11
 		#T and ionic strength:	 0.00 25.0
-Cu+2 + 2CO3-2 = Cu(CO3)2-2
-	log_k	10.2
-	delta_h	0	kJ
-	-gamma	0	0
+Cu+2 + 2 CO3-2 = Cu(CO3)2-2
+	log_k 10.2
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	2311401
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	MTQ3.11                       
+		#        log K source:	NIST46.4
+		#      Delta H source:	MTQ3.11
 		#T and ionic strength:	 0.00 25.0
 Ni+2 + CO3-2 = NiCO3
-	log_k	4.5718
-	delta_h	0	kJ
-	-gamma	0	0
+	log_k 4.5718
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	5401401
-		#        log K source:	NIST46.3                      
-		#      Delta H source:	MTQ3.11                       
+		#        log K source:	NIST46.3
+		#      Delta H source:	MTQ3.11
 		#T and ionic strength:	 0.70 25.0
 Ni+2 + H+ + CO3-2 = NiHCO3+
-	log_k	12.4199
-	delta_h	0	kJ
-	-gamma	0	0
+	log_k 12.4199
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	5401400
-		#        log K source:	NIST46.3                      
-		#      Delta H source:	MTQ3.11                       
+		#        log K source:	NIST46.3
+		#      Delta H source:	MTQ3.11
 		#T and ionic strength:	 0.70 25.0
 Co+2 + CO3-2 = CoCO3
-	log_k	4.228
-	delta_h	0	kJ
-	-gamma	0	0
+	log_k 4.228
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	2001400
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	MTQ3.11                       
+		#        log K source:	NIST46.4
+		#      Delta H source:	MTQ3.11
 		#T and ionic strength:	 0.50 25.0
 Co+2 + H+ + CO3-2 = CoHCO3+
-	log_k	12.2199
-	delta_h	0	kJ
-	-gamma	0	0
+	log_k 12.2199
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	2001401
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	MTQ3.11                       
+		#        log K source:	NIST46.4
+		#      Delta H source:	MTQ3.11
 		#T and ionic strength:	 0.70 25.0
 Fe+2 + H+ + CO3-2 = FeHCO3+
-	log_k	11.429
-	delta_h	0	kJ
-	-gamma	6	0
+	log_k 11.429
+	delta_h 0 kJ
+	-gamma 6 0
 		#                  Id:	2801400
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	MTQ3.11                       
+		#        log K source:	NIST46.4
+		#      Delta H source:	MTQ3.11
 		#T and ionic strength:	 0.00 25.0
 Mn+2 + H+ + CO3-2 = MnHCO3+
-	log_k	11.629
-	delta_h	-10.6	kJ
-	-gamma	5	0
+	log_k 11.629
+	delta_h -10.6 kJ
+	-gamma 5 0
 		#                  Id:	4701400
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	NIST46.4                      
+		#        log K source:	NIST46.4
+		#      Delta H source:	NIST46.4
 		#T and ionic strength:	 0.00 25.0
 UO2+2 + CO3-2 = UO2CO3
-	log_k	9.6
-	delta_h	4	kJ
-	-gamma	0	0
+	log_k 9.6
+	delta_h 4 kJ
+	-gamma 0 0
 		#                  Id:	8931400
-		#        log K source:	NIST46.3                      
-		#      Delta H source:	NIST46.3                      
+		#        log K source:	NIST46.3
+		#      Delta H source:	NIST46.3
 		#T and ionic strength:	 0.00 25.0
-UO2+2 + 2CO3-2 = UO2(CO3)2-2
-	log_k	16.9
-	delta_h	16	kJ
-	-gamma	0	0
+UO2+2 + 2 CO3-2 = UO2(CO3)2-2
+	log_k 16.9
+	delta_h 16 kJ
+	-gamma 0 0
 		#                  Id:	8931401
-		#        log K source:	NIST46.3                      
-		#      Delta H source:	NIST46.3                      
+		#        log K source:	NIST46.3
+		#      Delta H source:	NIST46.3
 		#T and ionic strength:	 0.00 25.0
-UO2+2 + 3CO3-2 = UO2(CO3)3-4
-	log_k	21.6
-	delta_h	-40	kJ
-	-gamma	0	0
+UO2+2 + 3 CO3-2 = UO2(CO3)3-4
+	log_k 21.6
+	delta_h -40 kJ
+	-gamma 0 0
 		#                  Id:	8931402
-		#        log K source:	NIST46.3                      
-		#      Delta H source:	NIST46.3                      
+		#        log K source:	NIST46.3
+		#      Delta H source:	NIST46.3
 		#T and ionic strength:	 0.00 25.0
 Be+2 + CO3-2 = BeCO3
-	log_k	6.2546
-	delta_h	0	kJ
-	-gamma	0	0
+	log_k 6.2546
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	1101401
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	MTQ3.11                       
+		#        log K source:	NIST46.4
+		#      Delta H source:	MTQ3.11
 		#T and ionic strength:	 3.00 25.0
 Mg+2 + CO3-2 = MgCO3
-	log_k	2.92
-	delta_h	12	kJ
-	-gamma	0	0
+	log_k 2.92
+	delta_h 12 kJ
+	-gamma 0 0
 		#                  Id:	4601400
-		#        log K source:	NIST46.3                      
-		#      Delta H source:	NIST46.3                      
+		#        log K source:	NIST46.3
+		#      Delta H source:	NIST46.3
 		#T and ionic strength:	 0.00 25.0
 Mg+2 + H+ + CO3-2 = MgHCO3+
-	log_k	11.339
-	delta_h	-10.6	kJ
-	-gamma	4	0
+	log_k 11.339
+	delta_h -10.6 kJ
+	-gamma 4 0
 		#                  Id:	4601401
-		#        log K source:	NIST46.3                      
-		#      Delta H source:	NIST46.3                      
+		#        log K source:	NIST46.3
+		#      Delta H source:	NIST46.3
 		#T and ionic strength:	 0.00 25.0
 Ca+2 + H+ + CO3-2 = CaHCO3+
-	log_k	11.599
-	delta_h	5.4	kJ
-	-gamma	6	0
+	log_k 11.599
+	delta_h 5.4 kJ
+	-gamma 6 0
 		#                  Id:	1501400
-		#        log K source:	NIST46.3                      
-		#      Delta H source:	NIST46.3                      
+		#        log K source:	NIST46.3
+		#      Delta H source:	NIST46.3
 		#T and ionic strength:	 0.00 25.0
 CO3-2 + Ca+2 = CaCO3
-	log_k	3.2
-	delta_h	16	kJ
-	-gamma	0	0
+	log_k 3.2
+	delta_h 16 kJ
+	-gamma 0 0
 		#                  Id:	1501401
-		#        log K source:	NIST46.3                      
-		#      Delta H source:	NIST46.3                      
+		#        log K source:	NIST46.3
+		#      Delta H source:	NIST46.3
 		#T and ionic strength:	 0.00 25.0
 Sr+2 + CO3-2 = SrCO3
-	log_k	2.81
-	delta_h	20	kJ
-	-gamma	0	0
+	log_k 2.81
+	delta_h 20 kJ
+	-gamma 0 0
 		#                  Id:	8001401
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	NIST46.4                      
+		#        log K source:	NIST46.4
+		#      Delta H source:	NIST46.4
 		#T and ionic strength:	 0.00 25.0
 Sr+2 + H+ + CO3-2 = SrHCO3+
-	log_k	11.539
-	delta_h	10.4	kJ
-	-gamma	6	0
+	log_k 11.539
+	delta_h 10.4 kJ
+	-gamma 6 0
 		#                  Id:	8001400
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	NIST46.4                      
+		#        log K source:	NIST46.4
+		#      Delta H source:	NIST46.4
 		#T and ionic strength:	 0.00 25.0
 Ba+2 + CO3-2 = BaCO3
-	log_k	2.71
-	delta_h	16	kJ
-	-gamma	0	0
+	log_k 2.71
+	delta_h 16 kJ
+	-gamma 0 0
 		#                  Id:	1001401
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	NIST46.4                      
+		#        log K source:	NIST46.4
+		#      Delta H source:	NIST46.4
 		#T and ionic strength:	 0.00 25.0
 Ba+2 + H+ + CO3-2 = BaHCO3+
-	log_k	11.309
-	delta_h	10.4	kJ
-	-gamma	6	0
+	log_k 11.309
+	delta_h 10.4 kJ
+	-gamma 6 0
 		#                  Id:	1001400
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	NIST46.4                      
+		#        log K source:	NIST46.4
+		#      Delta H source:	NIST46.4
 		#T and ionic strength:	 0.00 25.0
 Na+ + CO3-2 = NaCO3-
-	log_k	1.27
-	delta_h	-20.35	kJ
-	-gamma	5.4	0
+	log_k 1.27
+	delta_h -20.35 kJ
+	-gamma 5.4 0
 		#                  Id:	5001400
-		#        log K source:	NIST46.3                      
-		#      Delta H source:	NIST2.1.1                     
+		#        log K source:	NIST46.3
+		#      Delta H source:	NIST2.1.1
 		#T and ionic strength:	 0.00 25.0
 Na+ + H+ + CO3-2 = NaHCO3
-	log_k	10.079
-	delta_h	-28.3301	kJ
-	-gamma	0	0
+	log_k 10.079
+	delta_h -28.3301 kJ
+	-gamma 0 0
 		#                  Id:	5001401
-		#        log K source:	NIST46.3                      
-		#      Delta H source:	NIST2.1.1                     
+		#        log K source:	NIST46.3
+		#      Delta H source:	NIST2.1.1
 		#T and ionic strength:	 0.00 25.0
-H4SiO4 = H2SiO4-2 + 2H+
-	log_k	-23.04
-	delta_h	61	kJ
-	-gamma	5.4	0
+H4SiO4 = H2SiO4-2 + 2 H+
+	log_k -23.04
+	delta_h 61 kJ
+	-gamma 5.4 0
 		#                  Id:	3307701
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	NIST46.4                      
+		#        log K source:	NIST46.4
+		#      Delta H source:	NIST46.4
 		#T and ionic strength:	 0.00 25.0
 H4SiO4 = H3SiO4- + H+
-	log_k	-9.84
-	delta_h	20	kJ
-	-gamma	4	0
+	log_k -9.84
+	delta_h 20 kJ
+	-gamma 4 0
 		#                  Id:	3307700
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	NIST46.4                      
+		#        log K source:	NIST46.4
+		#      Delta H source:	NIST46.4
 		#T and ionic strength:	 0.00 25.0
 UO2+2 + H4SiO4 = UO2H3SiO4+ + H+
-	log_k	-1.9111
-	delta_h	0	kJ
-	-gamma	0	0
+	log_k -1.9111
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	8937700
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	MTQ3.11                       
+		#        log K source:	NIST46.4
+		#      Delta H source:	MTQ3.11
 		#T and ionic strength:	 0.10 25.0
 H3BO3 = H2BO3- + H+
-	log_k	-9.236
-	delta_h	13	kJ
-	-gamma	2.5	0
+	log_k -9.236
+	delta_h 13 kJ
+	-gamma 2.5 0
 		#                  Id:	3300900
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	NIST46.4                      
+		#        log K source:	NIST46.4
+		#      Delta H source:	NIST46.4
 		#T and ionic strength:	 0.00 25.0
-2H3BO3 = H5(BO3)2- + H+
-	log_k	-9.306
-	delta_h	8.4	kJ
-	-gamma	2.5	0
+2 H3BO3 = H5(BO3)2- + H+
+	log_k -9.306
+	delta_h 8.4 kJ
+	-gamma 2.5 0
 		#                  Id:	3300901
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	NIST46.4                      
+		#        log K source:	NIST46.4
+		#      Delta H source:	NIST46.4
 		#T and ionic strength:	 0.00 25.0
-3H3BO3 = H8(BO3)3- + H+
-	log_k	-7.306
-	delta_h	29.4	kJ
-	-gamma	2.5	0
+3 H3BO3 = H8(BO3)3- + H+
+	log_k -7.306
+	delta_h 29.4 kJ
+	-gamma 2.5 0
 		#                  Id:	3300902
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	NIST46.4                      
+		#        log K source:	NIST46.4
+		#      Delta H source:	NIST46.4
 		#T and ionic strength:	 0.00 25.0
 Ag+ + H3BO3 = AgH2BO3 + H+
-	log_k	-8.036
-	delta_h	0	kJ
-	-gamma	2.5	0
+	log_k -8.036
+	delta_h 0 kJ
+	-gamma 2.5 0
 		#                  Id:	200901
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	MTQ3.11                       
+		#        log K source:	NIST46.4
+		#      Delta H source:	MTQ3.11
 		#T and ionic strength:	 0.00 25.0
 Mg+2 + H3BO3 = MgH2BO3+ + H+
-	log_k	-7.696
-	delta_h	13	kJ
-	-gamma	2.5	0
+	log_k -7.696
+	delta_h 13 kJ
+	-gamma 2.5 0
 		#                  Id:	4600901
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	NIST46.4                      
+		#        log K source:	NIST46.4
+		#      Delta H source:	NIST46.4
 		#T and ionic strength:	 0.00 25.0
 Ca+2 + H3BO3 = CaH2BO3+ + H+
-	log_k	-7.476
-	delta_h	17	kJ
-	-gamma	2.5	0
+	log_k -7.476
+	delta_h 17 kJ
+	-gamma 2.5 0
 		#                  Id:	1500901
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	NIST46.4                      
+		#        log K source:	NIST46.4
+		#      Delta H source:	NIST46.4
 		#T and ionic strength:	 0.00 25.0
 Sr+2 + H3BO3 = SrH2BO3+ + H+
-	log_k	-7.686
-	delta_h	17	kJ
-	-gamma	2.5	0
+	log_k -7.686
+	delta_h 17 kJ
+	-gamma 2.5 0
 		#                  Id:	8000901
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	NIST46.4                      
+		#        log K source:	NIST46.4
+		#      Delta H source:	NIST46.4
 		#T and ionic strength:	 0.00 25.0
 Ba+2 + H3BO3 = BaH2BO3+ + H+
-	log_k	-7.746
-	delta_h	17	kJ
-	-gamma	2.5	0
+	log_k -7.746
+	delta_h 17 kJ
+	-gamma 2.5 0
 		#                  Id:	1000901
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	NIST46.4                      
+		#        log K source:	NIST46.4
+		#      Delta H source:	NIST46.4
 		#T and ionic strength:	 0.00 25.0
 Na+ + H3BO3 = NaH2BO3 + H+
-	log_k	-9.036
-	delta_h	0	kJ
-	-gamma	2.5	0
+	log_k -9.036
+	delta_h 0 kJ
+	-gamma 2.5 0
 		#                  Id:	5000901
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	MTQ3.11                       
+		#        log K source:	NIST46.4
+		#      Delta H source:	MTQ3.11
 		#T and ionic strength:	 0.00 25.0
 CrO4-2 + H+ = HCrO4-
-	log_k	6.51
-	delta_h	2	kJ
-	-gamma	0	0
+	log_k 6.51
+	delta_h 2 kJ
+	-gamma 0 0
 		#                  Id:	2123300
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	NIST46.4                      
+		#        log K source:	NIST46.4
+		#      Delta H source:	NIST46.4
 		#T and ionic strength:	 0.00 25.0
-CrO4-2 + 2H+ = H2CrO4
-	log_k	6.4188
-	delta_h	39	kJ
-	-gamma	0	0
+CrO4-2 + 2 H+ = H2CrO4
+	log_k 6.4188
+	delta_h 39 kJ
+	-gamma 0 0
 		#                  Id:	2123301
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	NIST46.4                      
+		#        log K source:	NIST46.4
+		#      Delta H source:	NIST46.4
 		#T and ionic strength:	 0.00 20.0
-2CrO4-2 + 2H+ = Cr2O7-2 + H2O
-	log_k	14.56
-	delta_h	-15	kJ
-	-gamma	0	0
+2 CrO4-2 + 2 H+ = Cr2O7-2 + H2O
+	log_k 14.56
+	delta_h -15 kJ
+	-gamma 0 0
 		#                  Id:	2123302
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	NIST46.4                      
+		#        log K source:	NIST46.4
+		#      Delta H source:	NIST46.4
 		#T and ionic strength:	 0.00 25.0
-CrO4-2 + Cl- + 2H+ = CrO3Cl- + H2O
-	log_k	7.3086
-	delta_h	0	kJ
-	-gamma	0	0
+CrO4-2 + Cl- + 2 H+ = CrO3Cl- + H2O
+	log_k 7.3086
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	2121800
-		#        log K source:	MTQ3.11                       
-		#      Delta H source:	MTQ3.11                       
-		#T and ionic strength:	          
-CrO4-2 + SO4-2 + 2H+ = CrO3SO4-2 + H2O
-	log_k	8.9937
-	delta_h	0	kJ
-	-gamma	0	0
+		#        log K source:	MTQ3.11
+		#      Delta H source:	MTQ3.11
+		#T and ionic strength:	
+CrO4-2 + SO4-2 + 2 H+ = CrO3SO4-2 + H2O
+	log_k 8.9937
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	2127320
-		#        log K source:	MTQ3.11                       
-		#      Delta H source:	MTQ3.11                       
-		#T and ionic strength:	          
-CrO4-2 + 4H+ + PO4-3 = CrO3H2PO4- + H2O
-	log_k	29.3634
-	delta_h	0	kJ
-	-gamma	0	0
+		#        log K source:	MTQ3.11
+		#      Delta H source:	MTQ3.11
+		#T and ionic strength:	
+CrO4-2 + 4 H+ + PO4-3 = CrO3H2PO4- + H2O
+	log_k 29.3634
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	2125800
-		#        log K source:	MTQ3.11                       
-		#      Delta H source:	MTQ3.11                       
-		#T and ionic strength:	          
-CrO4-2 + 3H+ + PO4-3 = CrO3HPO4-2 + H2O
-	log_k	26.6806
-	delta_h	0	kJ
-	-gamma	0	0
+		#        log K source:	MTQ3.11
+		#      Delta H source:	MTQ3.11
+		#T and ionic strength:	
+CrO4-2 + 3 H+ + PO4-3 = CrO3HPO4-2 + H2O
+	log_k 26.6806
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	2125801
-		#        log K source:	MTQ3.11                       
-		#      Delta H source:	MTQ3.11                       
-		#T and ionic strength:	          
+		#        log K source:	MTQ3.11
+		#      Delta H source:	MTQ3.11
+		#T and ionic strength:	
 CrO4-2 + Na+ = NaCrO4-
-	log_k	0.6963
-	delta_h	0	kJ
-	-gamma	0	0
+	log_k 0.6963
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	5002120
-		#        log K source:	MTQ3.11                       
-		#      Delta H source:	MTQ3.11                       
-		#T and ionic strength:	          
+		#        log K source:	MTQ3.11
+		#      Delta H source:	MTQ3.11
+		#T and ionic strength:	
 K+ + CrO4-2 = KCrO4-
-	log_k	0.57
-	delta_h	0	kJ
-	-gamma	0	0
+	log_k 0.57
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	4102120
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	MTQ3.11                       
+		#        log K source:	NIST46.4
+		#      Delta H source:	MTQ3.11
 		#T and ionic strength:	 0.00 18.0
 MoO4-2 + H+ = HMoO4-
-	log_k	4.2988
-	delta_h	20	kJ
-	-gamma	0	0
+	log_k 4.2988
+	delta_h 20 kJ
+	-gamma 0 0
 		#                  Id:	3304801
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	NIST46.4                      
+		#        log K source:	NIST46.4
+		#      Delta H source:	NIST46.4
 		#T and ionic strength:	 0.00 20.0
-MoO4-2 + 2H+ = H2MoO4
-	log_k	8.1636
-	delta_h	-26	kJ
-	-gamma	0	0
+MoO4-2 + 2 H+ = H2MoO4
+	log_k 8.1636
+	delta_h -26 kJ
+	-gamma 0 0
 		#                  Id:	3304802
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	NIST46.4                      
+		#        log K source:	NIST46.4
+		#      Delta H source:	NIST46.4
 		#T and ionic strength:	 0.00 20.0
-7MoO4-2 + 8H+ = Mo7O24-6 + 4H2O
-	log_k	52.99
-	delta_h	-228	kJ
-	-gamma	0	0
+7 MoO4-2 + 8 H+ = Mo7O24-6 + 4 H2O
+	log_k 52.99
+	delta_h -228 kJ
+	-gamma 0 0
 		#                  Id:	3304803
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	NIST46.4                      
+		#        log K source:	NIST46.4
+		#      Delta H source:	NIST46.4
 		#T and ionic strength:	 0.10 25.0
-7MoO4-2 + 9H+ = HMo7O24-5 + 4H2O
-	log_k	59.3768
-	delta_h	-218	kJ
-	-gamma	0	0
+7 MoO4-2 + 9 H+ = HMo7O24-5 + 4 H2O
+	log_k 59.3768
+	delta_h -218 kJ
+	-gamma 0 0
 		#                  Id:	3304804
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	NIST46.4                      
+		#        log K source:	NIST46.4
+		#      Delta H source:	NIST46.4
 		#T and ionic strength:	 0.10 25.0
-7MoO4-2 + 10H+ = H2Mo7O24-4 + 4H2O
-	log_k	64.159
-	delta_h	-215	kJ
-	-gamma	0	0
+7 MoO4-2 + 10 H+ = H2Mo7O24-4 + 4 H2O
+	log_k 64.159
+	delta_h -215 kJ
+	-gamma 0 0
 		#                  Id:	3304805
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	NIST46.4                      
+		#        log K source:	NIST46.4
+		#      Delta H source:	NIST46.4
 		#T and ionic strength:	 0.10 25.0
-7MoO4-2 + 11H+ = H3Mo7O24-3 + 4H2O
-	log_k	67.405
-	delta_h	-217	kJ
-	-gamma	0	0
+7 MoO4-2 + 11 H+ = H3Mo7O24-3 + 4 H2O
+	log_k 67.405
+	delta_h -217 kJ
+	-gamma 0 0
 		#                  Id:	3304806
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	NIST46.4                      
+		#        log K source:	NIST46.4
+		#      Delta H source:	NIST46.4
 		#T and ionic strength:	 1.00 25.0
-6MoO4-2 + Al+3 + 6H+ = AlMo6O21-3 + 3H2O
-	log_k	54.9925
-	delta_h	0	kJ
-	-gamma	0	0
+6 MoO4-2 + Al+3 + 6 H+ = AlMo6O21-3 + 3 H2O
+	log_k 54.9925
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	304801
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	MTQ3.11                       
+		#        log K source:	NIST46.4
+		#      Delta H source:	MTQ3.11
 		#T and ionic strength:	 0.50 25.0
-MoO4-2 + 2Ag+ = Ag2MoO4
-	log_k	-0.4219
-	delta_h	-1.18	kJ
-	-gamma	0	0
+MoO4-2 + 2 Ag+ = Ag2MoO4
+	log_k -0.4219
+	delta_h -1.18 kJ
+	-gamma 0 0
 		#                  Id:	204801
-		#        log K source:	Bard85                        
-		#      Delta H source:	Bard85                        
-		#T and ionic strength:	          
-VO2+ + 2H2O = VO4-3 + 4H+
-	log_k	-30.2
-	delta_h	-25	kJ
-	-gamma	0	0
+		#        log K source:	Bard85
+		#      Delta H source:	Bard85
+		#T and ionic strength:	
+VO2+ + 2 H2O = VO4-3 + 4 H+
+	log_k -30.2
+	delta_h -25 kJ
+	-gamma 0 0
 		#                  Id:	9033303
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	NIST46.4                      
+		#        log K source:	NIST46.4
+		#      Delta H source:	NIST46.4
 		#T and ionic strength:	 0.00 25.0
-VO2+ + 2H2O = HVO4-2 + 3H+
-	log_k	-15.9
-	delta_h	0	kJ
-	-gamma	0	0
+VO2+ + 2 H2O = HVO4-2 + 3 H+
+	log_k -15.9
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	9033302
-		#        log K source:	NIST46.3                      
-		#      Delta H source:	NIST46.3                      
+		#        log K source:	NIST46.3
+		#      Delta H source:	NIST46.3
 		#T and ionic strength:	 0.00 25.0
-VO2+ + 2H2O = H2VO4- + 2H+
-	log_k	-7.3
-	delta_h	0	kJ
-	-gamma	0	0
+VO2+ + 2 H2O = H2VO4- + 2 H+
+	log_k -7.3
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	9033301
-		#        log K source:	NIST46.3                      
-		#      Delta H source:	NIST46.3                      
+		#        log K source:	NIST46.3
+		#      Delta H source:	NIST46.3
 		#T and ionic strength:	 0.00 25.0
-VO2+ + 2H2O = H3VO4 + H+
-	log_k	-3.3
-	delta_h	44.4759	kJ
-	-gamma	0	0
+VO2+ + 2 H2O = H3VO4 + H+
+	log_k -3.3
+	delta_h 44.4759 kJ
+	-gamma 0 0
 		#                  Id:	9033300
-		#        log K source:	MTQ3.11                       
-		#      Delta H source:	MTQ3.11                       
-		#T and ionic strength:	          
-2VO2+ + 3H2O = V2O7-4 + 6H+
-	log_k	-31.24
-	delta_h	-28	kJ
-	-gamma	0	0
+		#        log K source:	MTQ3.11
+		#      Delta H source:	MTQ3.11
+		#T and ionic strength:	
+2 VO2+ + 3 H2O = V2O7-4 + 6 H+
+	log_k -31.24
+	delta_h -28 kJ
+	-gamma 0 0
 		#                  Id:	9030020
-		#        log K source:	NIST46.3                      
-		#      Delta H source:	NIST46.3                      
+		#        log K source:	NIST46.3
+		#      Delta H source:	NIST46.3
 		#T and ionic strength:	 0.00 25.0
-2VO2+ + 3H2O = HV2O7-3 + 5H+
-	log_k	-20.67
-	delta_h	0	kJ
-	-gamma	0	0
+2 VO2+ + 3 H2O = HV2O7-3 + 5 H+
+	log_k -20.67
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	9030021
-		#        log K source:	NIST46.3                      
-		#      Delta H source:	MTQ3.11                       
+		#        log K source:	NIST46.3
+		#      Delta H source:	MTQ3.11
 		#T and ionic strength:	 0.00 25.0
-2VO2+ + 3H2O = H3V2O7- + 3H+
-	log_k	-3.79
-	delta_h	0	kJ
-	-gamma	0	0
+2 VO2+ + 3 H2O = H3V2O7- + 3 H+
+	log_k -3.79
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	9030022
-		#        log K source:	MTQ3.11                       
-		#      Delta H source:	MTQ3.11                       
-		#T and ionic strength:	          
-3VO2+ + 3H2O = V3O9-3 + 6H+
-	log_k	-15.88
-	delta_h	0	kJ
-	-gamma	0	0
+		#        log K source:	MTQ3.11
+		#      Delta H source:	MTQ3.11
+		#T and ionic strength:	
+3 VO2+ + 3 H2O = V3O9-3 + 6 H+
+	log_k -15.88
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	9030023
-		#        log K source:	MTQ3.11                       
-		#      Delta H source:	MTQ3.11                       
-		#T and ionic strength:	          
-4VO2+ + 4H2O = V4O12-4 + 8H+
-	log_k	-20.56
-	delta_h	-87	kJ
-	-gamma	0	0
+		#        log K source:	MTQ3.11
+		#      Delta H source:	MTQ3.11
+		#T and ionic strength:	
+4 VO2+ + 4 H2O = V4O12-4 + 8 H+
+	log_k -20.56
+	delta_h -87 kJ
+	-gamma 0 0
 		#                  Id:	9030024
-		#        log K source:	NIST46.3                      
-		#      Delta H source:	NIST46.3                      
+		#        log K source:	NIST46.3
+		#      Delta H source:	NIST46.3
 		#T and ionic strength:	 0.00 25.0
-10VO2+ + 8H2O = V10O28-6 + 16H+
-	log_k	-24.0943
-	delta_h	0	kJ
-	-gamma	0	0
+10 VO2+ + 8 H2O = V10O28-6 + 16 H+
+	log_k -24.0943
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	9030025
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	MTQ3.11                       
+		#        log K source:	NIST46.4
+		#      Delta H source:	MTQ3.11
 		#T and ionic strength:	 0.10 20.0
-10VO2+ + 8H2O = HV10O28-5 + 15H+
-	log_k	-15.9076
-	delta_h	90.0397	kJ
-	-gamma	0	0
+10 VO2+ + 8 H2O = HV10O28-5 + 15 H+
+	log_k -15.9076
+	delta_h 90.0397 kJ
+	-gamma 0 0
 		#                  Id:	9030026
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	MTQ3.11                       
+		#        log K source:	NIST46.4
+		#      Delta H source:	MTQ3.11
 		#T and ionic strength:	 0.10 20.0
-10VO2+ + 8H2O = H2V10O28-4 + 14H+
-	log_k	-10.7
-	delta_h	0	kJ
-	-gamma	0	0
+10 VO2+ + 8 H2O = H2V10O28-4 + 14 H+
+	log_k -10.7
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	9030027
-		#        log K source:	NIST46.3                      
-		#      Delta H source:	MTQ3.11                       
+		#        log K source:	NIST46.3
+		#      Delta H source:	MTQ3.11
 		#T and ionic strength:	 0.00 25.0
 Benzoate- + H+ = H(Benzoate)
-	log_k	4.202
-	delta_h	-0.4602	kJ
-	-gamma	0	0
+	log_k 4.202
+	delta_h -0.4602 kJ
+	-gamma 0 0
 		#                  Id:	3309171
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
+		#        log K source:	NIST46.2
+		#      Delta H source:	NIST46.2
+		#T and ionic strength:	
 Benzoate- + Pb+2 = Pb(Benzoate)+
-	log_k	2.4
-	delta_h	0	kJ
-	-gamma	0	0
+	log_k 2.4
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	6009171
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
+		#        log K source:	NIST46.2
+		#      Delta H source:	NIST46.2
+		#T and ionic strength:	
 Benzoate- + Al+3 = Al(Benzoate)+2
-	log_k	2.05
-	delta_h	0	kJ
-	-gamma	0	0
+	log_k 2.05
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	309171
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
+		#        log K source:	NIST46.2
+		#      Delta H source:	NIST46.2
+		#T and ionic strength:	
 Benzoate- + Al+3 + H2O = AlOH(Benzoate)+ + H+
-	log_k	-0.56
-	delta_h	0	kJ
-	-gamma	0	0
+	log_k -0.56
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	309172
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
+		#        log K source:	NIST46.2
+		#      Delta H source:	NIST46.2
+		#T and ionic strength:	
 Benzoate- + Zn+2 = Zn(Benzoate)+
-	log_k	1.7
-	delta_h	0	kJ
-	-gamma	0	0
+	log_k 1.7
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	9509171
-		#        log K source:	SCD2.62                       
-		#      Delta H source:	SCD2.62                       
-		#T and ionic strength:	          
+		#        log K source:	SCD2.62
+		#      Delta H source:	SCD2.62
+		#T and ionic strength:	
 Benzoate- + Cd+2 = Cd(Benzoate)+
-	log_k	1.8
-	delta_h	0	kJ
-	-gamma	0	0
+	log_k 1.8
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	1609171
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
-2Benzoate- + Cd+2 = Cd(Benzoate)2
-	log_k	1.82
-	delta_h	0	kJ
-	-gamma	0	0
+		#        log K source:	NIST46.2
+		#      Delta H source:	NIST46.2
+		#T and ionic strength:	
+2 Benzoate- + Cd+2 = Cd(Benzoate)2
+	log_k 1.82
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	1609172
-		#        log K source:	SCD2.62                       
-		#      Delta H source:	SCD2.62                       
-		#T and ionic strength:	          
+		#        log K source:	SCD2.62
+		#      Delta H source:	SCD2.62
+		#T and ionic strength:	
 Benzoate- + Cu+2 = Cu(Benzoate)+
-	log_k	2.19
-	delta_h	0	kJ
-	-gamma	0	0
+	log_k 2.19
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	2319171
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
+		#        log K source:	NIST46.2
+		#      Delta H source:	NIST46.2
+		#T and ionic strength:	
 Benzoate- + Ag+ = Ag(Benzoate)
-	log_k	0.91
-	delta_h	0	kJ
-	-gamma	0	0
+	log_k 0.91
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	209171
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
+		#        log K source:	NIST46.2
+		#      Delta H source:	NIST46.2
+		#T and ionic strength:	
 Benzoate- + Ni+2 = Ni(Benzoate)+
-	log_k	1.86
-	delta_h	0	kJ
-	-gamma	0	0
+	log_k 1.86
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	5409171
-		#        log K source:	SCD2.62                       
-		#      Delta H source:	SCD2.62                       
-		#T and ionic strength:	          
+		#        log K source:	SCD2.62
+		#      Delta H source:	SCD2.62
+		#T and ionic strength:	
 Co+2 + Benzoate- = Co(Benzoate)+
-	log_k	1.0537
-	delta_h	12	kJ
-	-gamma	0	0
+	log_k 1.0537
+	delta_h 12 kJ
+	-gamma 0 0
 		#                  Id:	2009171
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	NIST46.4                      
+		#        log K source:	NIST46.4
+		#      Delta H source:	NIST46.4
 		#T and ionic strength:	 0.50 30.0
 Benzoate- + Mn+2 = Mn(Benzoate)+
-	log_k	2.06
-	delta_h	0	kJ
-	-gamma	0	0
+	log_k 2.06
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	4709171
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
+		#        log K source:	NIST46.2
+		#      Delta H source:	NIST46.2
+		#T and ionic strength:	
 Benzoate- + Mg+2 = Mg(Benzoate)+
-	log_k	1.26
-	delta_h	0	kJ
-	-gamma	0	0
+	log_k 1.26
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	4609171
-		#        log K source:	SCD2.62                       
-		#      Delta H source:	SCD2.62                       
-		#T and ionic strength:	          
+		#        log K source:	SCD2.62
+		#      Delta H source:	SCD2.62
+		#T and ionic strength:	
 Benzoate- + Ca+2 = Ca(Benzoate)+
-	log_k	1.55
-	delta_h	0	kJ
-	-gamma	0	0
+	log_k 1.55
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	1509171
-		#        log K source:	SCD2.62                       
-		#      Delta H source:	SCD2.62                       
-		#T and ionic strength:	          
+		#        log K source:	SCD2.62
+		#      Delta H source:	SCD2.62
+		#T and ionic strength:	
 Phenylacetate- + H+ = H(Phenylacetate)
-	log_k	4.31
-	delta_h	2.1757	kJ
-	-gamma	0	0
+	log_k 4.31
+	delta_h 2.1757 kJ
+	-gamma 0 0
 		#                  Id:	3309181
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
+		#        log K source:	NIST46.2
+		#      Delta H source:	NIST46.2
+		#T and ionic strength:	
 Phenylacetate- + Zn+2 = Zn(Phenylacetate)+
-	log_k	1.57
-	delta_h	0	kJ
-	-gamma	0	0
+	log_k 1.57
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	9509181
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
+		#        log K source:	NIST46.2
+		#      Delta H source:	NIST46.2
+		#T and ionic strength:	
 Phenylacetate- + Cu+2 = Cu(Phenylacetate)+
-	log_k	1.97
-	delta_h	0	kJ
-	-gamma	0	0
+	log_k 1.97
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	2319181
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
+		#        log K source:	NIST46.2
+		#      Delta H source:	NIST46.2
+		#T and ionic strength:	
 Co+2 + Phenylacetate- = Co(Phenylacetate)+
-	log_k	0.591
-	delta_h	0	kJ
-	-gamma	0	0
+	log_k 0.591
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	2009181
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	NIST46.2                      
+		#        log K source:	NIST46.4
+		#      Delta H source:	NIST46.2
 		#T and ionic strength:	 2.00 25.0
-Co+2 + 2Phenylacetate- = Co(Phenylacetate)2
-	log_k	0.4765
-	delta_h	0	kJ
-	-gamma	0	0
+Co+2 + 2 Phenylacetate- = Co(Phenylacetate)2
+	log_k 0.4765
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	2009182
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	NIST46.2                      
+		#        log K source:	NIST46.4
+		#      Delta H source:	NIST46.2
 		#T and ionic strength:	 2.00 25.0
 Isophthalate-2 + H+ = H(Isophthalate)-
-	log_k	4.5
-	delta_h	1.6736	kJ
-	-gamma	0	0
+	log_k 4.5
+	delta_h 1.6736 kJ
+	-gamma 0 0
 		#                  Id:	3309201
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
-Isophthalate-2 + 2H+ = H2(Isophthalate)
-	log_k	8
-	delta_h	1.6736	kJ
-	-gamma	0	0
+		#        log K source:	NIST46.2
+		#      Delta H source:	NIST46.2
+		#T and ionic strength:	
+Isophthalate-2 + 2 H+ = H2(Isophthalate)
+	log_k 8
+	delta_h 1.6736 kJ
+	-gamma 0 0
 		#                  Id:	3309202
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
+		#        log K source:	NIST46.2
+		#      Delta H source:	NIST46.2
+		#T and ionic strength:	
 Isophthalate-2 + Pb+2 = Pb(Isophthalate)
-	log_k	2.99
-	delta_h	0	kJ
-	-gamma	0	0
+	log_k 2.99
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	6009201
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
-2Isophthalate-2 + Pb+2 = Pb(Isophthalate)2-2
-	log_k	4.18
-	delta_h	0	kJ
-	-gamma	0	0
+		#        log K source:	NIST46.2
+		#      Delta H source:	NIST46.2
+		#T and ionic strength:	
+2 Isophthalate-2 + Pb+2 = Pb(Isophthalate)2-2
+	log_k 4.18
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	6009202
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
+		#        log K source:	NIST46.2
+		#      Delta H source:	NIST46.2
+		#T and ionic strength:	
 Isophthalate-2 + Pb+2 + H+ = PbH(Isophthalate)+
-	log_k	6.69
-	delta_h	0	kJ
-	-gamma	0	0
+	log_k 6.69
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	6009203
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
+		#        log K source:	NIST46.2
+		#      Delta H source:	NIST46.2
+		#T and ionic strength:	
 Isophthalate-2 + Cd+2 = Cd(Isophthalate)
-	log_k	2.15
-	delta_h	0	kJ
-	-gamma	0	0
+	log_k 2.15
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	1609201
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
-2Isophthalate-2 + Cd+2 = Cd(Isophthalate)2-2
-	log_k	2.99
-	delta_h	0	kJ
-	-gamma	0	0
+		#        log K source:	NIST46.2
+		#      Delta H source:	NIST46.2
+		#T and ionic strength:	
+2 Isophthalate-2 + Cd+2 = Cd(Isophthalate)2-2
+	log_k 2.99
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	1609202
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
+		#        log K source:	NIST46.2
+		#      Delta H source:	NIST46.2
+		#T and ionic strength:	
 Isophthalate-2 + Cd+2 + H+ = CdH(Isophthalate)+
-	log_k	5.73
-	delta_h	0	kJ
-	-gamma	0	0
+	log_k 5.73
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	1609203
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
+		#        log K source:	NIST46.2
+		#      Delta H source:	NIST46.2
+		#T and ionic strength:	
 Isophthalate-2 + Ca+2 = Ca(Isophthalate)
-	log_k	2
-	delta_h	0	kJ
-	-gamma	0	0
+	log_k 2
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	1509200
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
+		#        log K source:	NIST46.2
+		#      Delta H source:	NIST46.2
+		#T and ionic strength:	
 Isophthalate-2 + Ba+2 = Ba(Isophthalate)
-	log_k	1.55
-	delta_h	0	kJ
-	-gamma	0	0
+	log_k 1.55
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	1009201
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
+		#        log K source:	NIST46.2
+		#      Delta H source:	NIST46.2
+		#T and ionic strength:	
 H+ + Diethylamine = H(Diethylamine)+
-	log_k	10.933
-	delta_h	-53.1368	kJ
-	-gamma	0	0
+	log_k 10.933
+	delta_h -53.1368 kJ
+	-gamma 0 0
 		#                  Id:	3309551
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
+		#        log K source:	NIST46.2
+		#      Delta H source:	NIST46.2
+		#T and ionic strength:	
 Zn+2 + Diethylamine = Zn(Diethylamine)+2
-	log_k	2.74
-	delta_h	0	kJ
-	-gamma	0	0
+	log_k 2.74
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	9509551
-		#        log K source:	SCD2.62                       
-		#      Delta H source:	SCD2.62                       
-		#T and ionic strength:	          
-Zn+2 + 2Diethylamine = Zn(Diethylamine)2+2
-	log_k	5.27
-	delta_h	0	kJ
-	-gamma	0	0
+		#        log K source:	SCD2.62
+		#      Delta H source:	SCD2.62
+		#T and ionic strength:	
+Zn+2 + 2 Diethylamine = Zn(Diethylamine)2+2
+	log_k 5.27
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	9509552
-		#        log K source:	SCD2.62                       
-		#      Delta H source:	SCD2.62                       
-		#T and ionic strength:	          
-Zn+2 + 3Diethylamine = Zn(Diethylamine)3+2
-	log_k	7.71
-	delta_h	0	kJ
-	-gamma	0	0
+		#        log K source:	SCD2.62
+		#      Delta H source:	SCD2.62
+		#T and ionic strength:	
+Zn+2 + 3 Diethylamine = Zn(Diethylamine)3+2
+	log_k 7.71
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	9509553
-		#        log K source:	SCD2.62                       
-		#      Delta H source:	SCD2.62                       
-		#T and ionic strength:	          
-Zn+2 + 4Diethylamine = Zn(Diethylamine)4+2
-	log_k	9.84
-	delta_h	0	kJ
-	-gamma	0	0
+		#        log K source:	SCD2.62
+		#      Delta H source:	SCD2.62
+		#T and ionic strength:	
+Zn+2 + 4 Diethylamine = Zn(Diethylamine)4+2
+	log_k 9.84
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	9509554
-		#        log K source:	SCD2.62                       
-		#      Delta H source:	SCD2.62                       
-		#T and ionic strength:	          
+		#        log K source:	SCD2.62
+		#      Delta H source:	SCD2.62
+		#T and ionic strength:	
 Cd+2 + Diethylamine = Cd(Diethylamine)+2
-	log_k	2.73
-	delta_h	0	kJ
-	-gamma	0	0
+	log_k 2.73
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	1609551
-		#        log K source:	SCD2.62                       
-		#      Delta H source:	SCD2.62                       
-		#T and ionic strength:	          
-Cd+2 + 2Diethylamine = Cd(Diethylamine)2+2
-	log_k	4.86
-	delta_h	0	kJ
-	-gamma	0	0
+		#        log K source:	SCD2.62
+		#      Delta H source:	SCD2.62
+		#T and ionic strength:	
+Cd+2 + 2 Diethylamine = Cd(Diethylamine)2+2
+	log_k 4.86
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	1609552
-		#        log K source:	SCD2.62                       
-		#      Delta H source:	SCD2.62                       
-		#T and ionic strength:	          
-Cd+2 + 3Diethylamine = Cd(Diethylamine)3+2
-	log_k	6.37
-	delta_h	0	kJ
-	-gamma	0	0
+		#        log K source:	SCD2.62
+		#      Delta H source:	SCD2.62
+		#T and ionic strength:	
+Cd+2 + 3 Diethylamine = Cd(Diethylamine)3+2
+	log_k 6.37
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	1609553
-		#        log K source:	SCD2.62                       
-		#      Delta H source:	SCD2.62                       
-		#T and ionic strength:	          
-Cd+2 + 4Diethylamine = Cd(Diethylamine)4+2
-	log_k	7.32
-	delta_h	0	kJ
-	-gamma	0	0
+		#        log K source:	SCD2.62
+		#      Delta H source:	SCD2.62
+		#T and ionic strength:	
+Cd+2 + 4 Diethylamine = Cd(Diethylamine)4+2
+	log_k 7.32
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	1609554
-		#        log K source:	SCD2.62                       
-		#      Delta H source:	SCD2.62                       
-		#T and ionic strength:	          
+		#        log K source:	SCD2.62
+		#      Delta H source:	SCD2.62
+		#T and ionic strength:	
 Ag+ + Diethylamine = Ag(Diethylamine)+
-	log_k	2.98
-	delta_h	0	kJ
-	-gamma	0	0
+	log_k 2.98
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	209551
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
-Ag+ + 2Diethylamine = Ag(Diethylamine)2+
-	log_k	6.38
-	delta_h	-44.7688	kJ
-	-gamma	0	0
+		#        log K source:	NIST46.2
+		#      Delta H source:	NIST46.2
+		#T and ionic strength:	
+Ag+ + 2 Diethylamine = Ag(Diethylamine)2+
+	log_k 6.38
+	delta_h -44.7688 kJ
+	-gamma 0 0
 		#                  Id:	209552
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
+		#        log K source:	NIST46.2
+		#      Delta H source:	NIST46.2
+		#T and ionic strength:	
 Ni+2 + Diethylamine = Ni(Diethylamine)+2
-	log_k	2.78
-	delta_h	0	kJ
-	-gamma	0	0
+	log_k 2.78
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	5409551
-		#        log K source:	SCD2.62                       
-		#      Delta H source:	SCD2.62                       
-		#T and ionic strength:	          
-Ni+2 + 2Diethylamine = Ni(Diethylamine)2+2
-	log_k	4.97
-	delta_h	0	kJ
-	-gamma	0	0
+		#        log K source:	SCD2.62
+		#      Delta H source:	SCD2.62
+		#T and ionic strength:	
+Ni+2 + 2 Diethylamine = Ni(Diethylamine)2+2
+	log_k 4.97
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	5409552
-		#        log K source:	SCD2.62                       
-		#      Delta H source:	SCD2.62                       
-		#T and ionic strength:	          
-Ni+2 + 3Diethylamine = Ni(Diethylamine)3+2
-	log_k	6.72
-	delta_h	0	kJ
-	-gamma	0	0
+		#        log K source:	SCD2.62
+		#      Delta H source:	SCD2.62
+		#T and ionic strength:	
+Ni+2 + 3 Diethylamine = Ni(Diethylamine)3+2
+	log_k 6.72
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	5409553
-		#        log K source:	SCD2.62                       
-		#      Delta H source:	SCD2.62                       
-		#T and ionic strength:	          
-Ni+2 + 4Diethylamine = Ni(Diethylamine)4+2
-	log_k	7.93
-	delta_h	0	kJ
-	-gamma	0	0
+		#        log K source:	SCD2.62
+		#      Delta H source:	SCD2.62
+		#T and ionic strength:	
+Ni+2 + 4 Diethylamine = Ni(Diethylamine)4+2
+	log_k 7.93
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	5409554
-		#        log K source:	SCD2.62                       
-		#      Delta H source:	SCD2.62                       
-		#T and ionic strength:	          
-Ni+2 + 5Diethylamine = Ni(Diethylamine)5+2
-	log_k	8.87
-	delta_h	0	kJ
-	-gamma	0	0
+		#        log K source:	SCD2.62
+		#      Delta H source:	SCD2.62
+		#T and ionic strength:	
+Ni+2 + 5 Diethylamine = Ni(Diethylamine)5+2
+	log_k 8.87
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	5409555
-		#        log K source:	SCD2.62                       
-		#      Delta H source:	SCD2.62                       
-		#T and ionic strength:	          
+		#        log K source:	SCD2.62
+		#      Delta H source:	SCD2.62
+		#T and ionic strength:	
 H+ + Butylamine = H(Butylamine)+
-	log_k	10.64
-	delta_h	-58.2831	kJ
-	-gamma	0	0
+	log_k 10.64
+	delta_h -58.2831 kJ
+	-gamma 0 0
 		#                  Id:	3309561
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
-Hg(OH)2 + Butylamine + 2H+ = Hg(Butylamine)+2 + 2H2O
-	log_k	14.84
-	delta_h	0	kJ
-	-gamma	0	0
+		#        log K source:	NIST46.2
+		#      Delta H source:	NIST46.2
+		#T and ionic strength:	
+Hg(OH)2 + Butylamine + 2 H+ = Hg(Butylamine)+2 + 2 H2O
+	log_k 14.84
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	3619561
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
-Hg(OH)2 + 2Butylamine + 2H+ = Hg(Butylamine)2+2 + 2H2O
-	log_k	24.24
-	delta_h	0	kJ
-	-gamma	0	0
+		#        log K source:	NIST46.2
+		#      Delta H source:	NIST46.2
+		#T and ionic strength:	
+Hg(OH)2 + 2 Butylamine + 2 H+ = Hg(Butylamine)2+2 + 2 H2O
+	log_k 24.24
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	3619562
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
-Hg(OH)2 + 3Butylamine + 2H+ = Hg(Butylamine)3+2 + 2H2O
-	log_k	25.1
-	delta_h	0	kJ
-	-gamma	0	0
+		#        log K source:	NIST46.2
+		#      Delta H source:	NIST46.2
+		#T and ionic strength:	
+Hg(OH)2 + 3 Butylamine + 2 H+ = Hg(Butylamine)3+2 + 2 H2O
+	log_k 25.1
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	3619563
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
-Hg(OH)2 + 4Butylamine + 2H+ = Hg(Butylamine)4+2 + 2H2O
-	log_k	26.1
-	delta_h	0	kJ
-	-gamma	0	0
+		#        log K source:	NIST46.2
+		#      Delta H source:	NIST46.2
+		#T and ionic strength:	
+Hg(OH)2 + 4 Butylamine + 2 H+ = Hg(Butylamine)4+2 + 2 H2O
+	log_k 26.1
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	3619564
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
+		#        log K source:	NIST46.2
+		#      Delta H source:	NIST46.2
+		#T and ionic strength:	
 Ag+ + Butylamine = Ag(Butylamine)+
-	log_k	3.42
-	delta_h	-16.736	kJ
-	-gamma	0	0
+	log_k 3.42
+	delta_h -16.736 kJ
+	-gamma 0 0
 		#                  Id:	209561
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
-Ag+ + 2Butylamine = Ag(Butylamine)2+
-	log_k	7.47
-	delta_h	-52.7184	kJ
-	-gamma	0	0
+		#        log K source:	NIST46.2
+		#      Delta H source:	NIST46.2
+		#T and ionic strength:	
+Ag+ + 2 Butylamine = Ag(Butylamine)2+
+	log_k 7.47
+	delta_h -52.7184 kJ
+	-gamma 0 0
 		#                  Id:	209562
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
+		#        log K source:	NIST46.2
+		#      Delta H source:	NIST46.2
+		#T and ionic strength:	
 H+ + Methylamine = H(Methylamine)+
-	log_k	10.64
-	delta_h	-55.2288	kJ
-	-gamma	0	0
+	log_k 10.64
+	delta_h -55.2288 kJ
+	-gamma 0 0
 		#                  Id:	3309581
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
+		#        log K source:	NIST46.2
+		#      Delta H source:	NIST46.2
+		#T and ionic strength:	
 Cd+2 + Methylamine = Cd(Methylamine)+2
-	log_k	2.75
-	delta_h	0	kJ
-	-gamma	0	0
+	log_k 2.75
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	1609581
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
-Cd+2 + 2Methylamine = Cd(Methylamine)2+2
-	log_k	4.81
-	delta_h	-29.288	kJ
-	-gamma	0	0
+		#        log K source:	NIST46.2
+		#      Delta H source:	NIST46.2
+		#T and ionic strength:	
+Cd+2 + 2 Methylamine = Cd(Methylamine)2+2
+	log_k 4.81
+	delta_h -29.288 kJ
+	-gamma 0 0
 		#                  Id:	1609582
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
-Cd+2 + 3Methylamine = Cd(Methylamine)3+2
-	log_k	5.94
-	delta_h	0	kJ
-	-gamma	0	0
+		#        log K source:	NIST46.2
+		#      Delta H source:	NIST46.2
+		#T and ionic strength:	
+Cd+2 + 3 Methylamine = Cd(Methylamine)3+2
+	log_k 5.94
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	1609583
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
-Cd+2 + 4Methylamine = Cd(Methylamine)4+2
-	log_k	6.55
-	delta_h	-58.576	kJ
-	-gamma	0	0
+		#        log K source:	NIST46.2
+		#      Delta H source:	NIST46.2
+		#T and ionic strength:	
+Cd+2 + 4 Methylamine = Cd(Methylamine)4+2
+	log_k 6.55
+	delta_h -58.576 kJ
+	-gamma 0 0
 		#                  Id:	1609584
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
-Hg(OH)2 + Methylamine + 2H+ = Hg(Methylamine)+2 + 2H2O
-	log_k	14.76
-	delta_h	0	kJ
-	-gamma	0	0
+		#        log K source:	NIST46.2
+		#      Delta H source:	NIST46.2
+		#T and ionic strength:	
+Hg(OH)2 + Methylamine + 2 H+ = Hg(Methylamine)+2 + 2 H2O
+	log_k 14.76
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	3619581
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
-Hg(OH)2 + 2Methylamine + 2H+ = Hg(Methylamine)2+2 + 2H2O
-	log_k	23.96
-	delta_h	0	kJ
-	-gamma	0	0
+		#        log K source:	NIST46.2
+		#      Delta H source:	NIST46.2
+		#T and ionic strength:	
+Hg(OH)2 + 2 Methylamine + 2 H+ = Hg(Methylamine)2+2 + 2 H2O
+	log_k 23.96
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	3619582
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
-Hg(OH)2 + 3Methylamine + 2H+ = Hg(Methylamine)3+2 + 2H2O
-	log_k	24.3
-	delta_h	0	kJ
-	-gamma	0	0
+		#        log K source:	NIST46.2
+		#      Delta H source:	NIST46.2
+		#T and ionic strength:	
+Hg(OH)2 + 3 Methylamine + 2 H+ = Hg(Methylamine)3+2 + 2 H2O
+	log_k 24.3
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	3619583
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
-Hg(OH)2 + 4Methylamine + 2H+ = Hg(Methylamine)4+2 + 2H2O
-	log_k	24.6
-	delta_h	0	kJ
-	-gamma	0	0
+		#        log K source:	NIST46.2
+		#      Delta H source:	NIST46.2
+		#T and ionic strength:	
+Hg(OH)2 + 4 Methylamine + 2 H+ = Hg(Methylamine)4+2 + 2 H2O
+	log_k 24.6
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	3619584
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
+		#        log K source:	NIST46.2
+		#      Delta H source:	NIST46.2
+		#T and ionic strength:	
 Cu+2 + Methylamine = Cu(Methylamine)+2
-	log_k	4.11
-	delta_h	0	kJ
-	-gamma	0	0
+	log_k 4.11
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	2319581
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
-Cu+2 + 2Methylamine = Cu(Methylamine)2+2
-	log_k	7.51
-	delta_h	0	kJ
-	-gamma	0	0
+		#        log K source:	NIST46.2
+		#      Delta H source:	NIST46.2
+		#T and ionic strength:	
+Cu+2 + 2 Methylamine = Cu(Methylamine)2+2
+	log_k 7.51
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	2319582
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
-Cu+2 + 3Methylamine = Cu(Methylamine)3+2
-	log_k	10.21
-	delta_h	0	kJ
-	-gamma	0	0
+		#        log K source:	NIST46.2
+		#      Delta H source:	NIST46.2
+		#T and ionic strength:	
+Cu+2 + 3 Methylamine = Cu(Methylamine)3+2
+	log_k 10.21
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	2319583
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
-Cu+2 + 4Methylamine = Cu(Methylamine)4+2
-	log_k	12.08
-	delta_h	0	kJ
-	-gamma	0	0
+		#        log K source:	NIST46.2
+		#      Delta H source:	NIST46.2
+		#T and ionic strength:	
+Cu+2 + 4 Methylamine = Cu(Methylamine)4+2
+	log_k 12.08
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	2319584
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
+		#        log K source:	NIST46.2
+		#      Delta H source:	NIST46.2
+		#T and ionic strength:	
 Ag+ + Methylamine = Ag(Methylamine)+
-	log_k	3.07
-	delta_h	-12.552	kJ
-	-gamma	0	0
+	log_k 3.07
+	delta_h -12.552 kJ
+	-gamma 0 0
 		#                  Id:	209581
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
-Ag+ + 2Methylamine = Ag(Methylamine)2+
-	log_k	6.89
-	delta_h	-48.9528	kJ
-	-gamma	0	0
+		#        log K source:	NIST46.2
+		#      Delta H source:	NIST46.2
+		#T and ionic strength:	
+Ag+ + 2 Methylamine = Ag(Methylamine)2+
+	log_k 6.89
+	delta_h -48.9528 kJ
+	-gamma 0 0
 		#                  Id:	209582
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
+		#        log K source:	NIST46.2
+		#      Delta H source:	NIST46.2
+		#T and ionic strength:	
 Ni+2 + Methylamine = Ni(Methylamine)+2
-	log_k	2.23
-	delta_h	0	kJ
-	-gamma	0	0
+	log_k 2.23
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	5409581
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
+		#        log K source:	NIST46.2
+		#      Delta H source:	NIST46.2
+		#T and ionic strength:	
 H+ + Dimethylamine = H(Dimethylamine)+
-	log_k	10.774
-	delta_h	-50.208	kJ
-	-gamma	0	0
+	log_k 10.774
+	delta_h -50.208 kJ
+	-gamma 0 0
 		#                  Id:	3309591
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
-Ag+ + 2Dimethylamine = Ag(Dimethylamine)2+
-	log_k	5.37
-	delta_h	-40.5848	kJ
-	-gamma	0	0
+		#        log K source:	NIST46.2
+		#      Delta H source:	NIST46.2
+		#T and ionic strength:	
+Ag+ + 2 Dimethylamine = Ag(Dimethylamine)2+
+	log_k 5.37
+	delta_h -40.5848 kJ
+	-gamma 0 0
 		#                  Id:	209591
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
+		#        log K source:	NIST46.2
+		#      Delta H source:	NIST46.2
+		#T and ionic strength:	
 Ni+2 + Dimethylamine = Ni(Dimethylamine)+2
-	log_k	1.47
-	delta_h	0	kJ
-	-gamma	0	0
+	log_k 1.47
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	5409591
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
+		#        log K source:	NIST46.2
+		#      Delta H source:	NIST46.2
+		#T and ionic strength:	
 H+ + Hexylamine = H(Hexylamine)+
-	log_k	10.63
-	delta_h	-58.576	kJ
-	-gamma	0	0
+	log_k 10.63
+	delta_h -58.576 kJ
+	-gamma 0 0
 		#                  Id:	3309611
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
+		#        log K source:	NIST46.2
+		#      Delta H source:	NIST46.2
+		#T and ionic strength:	
 Ag+ + Hexylamine = Ag(Hexylamine)+
-	log_k	3.54
-	delta_h	-25.104	kJ
-	-gamma	0	0
+	log_k 3.54
+	delta_h -25.104 kJ
+	-gamma 0 0
 		#                  Id:	209611
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
-Ag+ + 2Hexylamine = Ag(Hexylamine)2+
-	log_k	7.55
-	delta_h	-53.1368	kJ
-	-gamma	0	0
+		#        log K source:	NIST46.2
+		#      Delta H source:	NIST46.2
+		#T and ionic strength:	
+Ag+ + 2 Hexylamine = Ag(Hexylamine)2+
+	log_k 7.55
+	delta_h -53.1368 kJ
+	-gamma 0 0
 		#                  Id:	209612
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
+		#        log K source:	NIST46.2
+		#      Delta H source:	NIST46.2
+		#T and ionic strength:	
 H+ + Ethylenediamine = H(Ethylenediamine)+
-	log_k	9.928
-	delta_h	-49.7896	kJ
-	-gamma	0	0
+	log_k 9.928
+	delta_h -49.7896 kJ
+	-gamma 0 0
 		#                  Id:	3309631
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
-2H+ + Ethylenediamine = H2(Ethylenediamine)+2
-	log_k	16.776
-	delta_h	-95.3952	kJ
-	-gamma	0	0
+		#        log K source:	NIST46.2
+		#      Delta H source:	NIST46.2
+		#T and ionic strength:	
+2 H+ + Ethylenediamine = H2(Ethylenediamine)+2
+	log_k 16.776
+	delta_h -95.3952 kJ
+	-gamma 0 0
 		#                  Id:	3309632
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
+		#        log K source:	NIST46.2
+		#      Delta H source:	NIST46.2
+		#T and ionic strength:	
 Pb+2 + Ethylenediamine = Pb(Ethylenediamine)+2
-	log_k	5.04
-	delta_h	0	kJ
-	-gamma	0	0
+	log_k 5.04
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	6009631
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
-Pb+2 + 2Ethylenediamine = Pb(Ethylenediamine)2+2
-	log_k	8.5
-	delta_h	0	kJ
-	-gamma	0	0
+		#        log K source:	NIST46.2
+		#      Delta H source:	NIST46.2
+		#T and ionic strength:	
+Pb+2 + 2 Ethylenediamine = Pb(Ethylenediamine)2+2
+	log_k 8.5
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	6009632
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
+		#        log K source:	NIST46.2
+		#      Delta H source:	NIST46.2
+		#T and ionic strength:	
 Zn+2 + Ethylenediamine = Zn(Ethylenediamine)+2
-	log_k	5.66
-	delta_h	-29.288	kJ
-	-gamma	0	0
+	log_k 5.66
+	delta_h -29.288 kJ
+	-gamma 0 0
 		#                  Id:	9509631
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
-Zn+2 + 2Ethylenediamine = Zn(Ethylenediamine)2+2
-	log_k	10.6
-	delta_h	-48.116	kJ
-	-gamma	0	0
+		#        log K source:	NIST46.2
+		#      Delta H source:	NIST46.2
+		#T and ionic strength:	
+Zn+2 + 2 Ethylenediamine = Zn(Ethylenediamine)2+2
+	log_k 10.6
+	delta_h -48.116 kJ
+	-gamma 0 0
 		#                  Id:	9509632
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
-Zn+2 + 3Ethylenediamine = Zn(Ethylenediamine)3+2
-	log_k	13.9
-	delta_h	-71.5464	kJ
-	-gamma	0	0
+		#        log K source:	NIST46.2
+		#      Delta H source:	NIST46.2
+		#T and ionic strength:	
+Zn+2 + 3 Ethylenediamine = Zn(Ethylenediamine)3+2
+	log_k 13.9
+	delta_h -71.5464 kJ
+	-gamma 0 0
 		#                  Id:	9509633
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
+		#        log K source:	NIST46.2
+		#      Delta H source:	NIST46.2
+		#T and ionic strength:	
 Cd+2 + Ethylenediamine = Cd(Ethylenediamine)+2
-	log_k	5.41
-	delta_h	-28.4512	kJ
-	-gamma	0	0
+	log_k 5.41
+	delta_h -28.4512 kJ
+	-gamma 0 0
 		#                  Id:	1609631
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
-Cd+2 + 2Ethylenediamine = Cd(Ethylenediamine)2+2
-	log_k	9.9
-	delta_h	-55.6472	kJ
-	-gamma	0	0
+		#        log K source:	NIST46.2
+		#      Delta H source:	NIST46.2
+		#T and ionic strength:	
+Cd+2 + 2 Ethylenediamine = Cd(Ethylenediamine)2+2
+	log_k 9.9
+	delta_h -55.6472 kJ
+	-gamma 0 0
 		#                  Id:	1609632
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
-Cd+2 + 3Ethylenediamine = Cd(Ethylenediamine)3+2
-	log_k	11.6
-	delta_h	-82.4248	kJ
-	-gamma	0	0
+		#        log K source:	NIST46.2
+		#      Delta H source:	NIST46.2
+		#T and ionic strength:	
+Cd+2 + 3 Ethylenediamine = Cd(Ethylenediamine)3+2
+	log_k 11.6
+	delta_h -82.4248 kJ
+	-gamma 0 0
 		#                  Id:	1609633
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
-Hg(OH)2 + Ethylenediamine + 2H+ = Hg(Ethylenediamine)+2 + 2H2O
-	log_k	20.4
-	delta_h	0	kJ
-	-gamma	0	0
+		#        log K source:	NIST46.2
+		#      Delta H source:	NIST46.2
+		#T and ionic strength:	
+Hg(OH)2 + Ethylenediamine + 2 H+ = Hg(Ethylenediamine)+2 + 2 H2O
+	log_k 20.4
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	3619631
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
-Hg(OH)2 + 2Ethylenediamine + 2H+ = Hg(Ethylenediamine)2+2 + 2H2O
-	log_k	29.3
-	delta_h	-173.218	kJ
-	-gamma	0	0
+		#        log K source:	NIST46.2
+		#      Delta H source:	NIST46.2
+		#T and ionic strength:	
+Hg(OH)2 + 2 Ethylenediamine + 2 H+ = Hg(Ethylenediamine)2+2 + 2 H2O
+	log_k 29.3
+	delta_h -173.218 kJ
+	-gamma 0 0
 		#                  Id:	3619632
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
-Hg(OH)2 + 2Ethylenediamine + 3H+ = HgH(Ethylenediamine)2+3 + 2H2O
-	log_k	34.7
-	delta_h	0	kJ
-	-gamma	0	0
+		#        log K source:	NIST46.2
+		#      Delta H source:	NIST46.2
+		#T and ionic strength:	
+Hg(OH)2 + 2 Ethylenediamine + 3 H+ = HgH(Ethylenediamine)2+3 + 2 H2O
+	log_k 34.7
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	3619633
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
-Cu+ + 2Ethylenediamine = Cu(Ethylenediamine)2+
-	log_k	11.2
-	delta_h	0	kJ
-	-gamma	0	0
+		#        log K source:	NIST46.2
+		#      Delta H source:	NIST46.2
+		#T and ionic strength:	
+Cu+ + 2 Ethylenediamine = Cu(Ethylenediamine)2+
+	log_k 11.2
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	2309631
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
+		#        log K source:	NIST46.2
+		#      Delta H source:	NIST46.2
+		#T and ionic strength:	
 Cu+2 + Ethylenediamine = Cu(Ethylenediamine)+2
-	log_k	10.5
-	delta_h	-52.7184	kJ
-	-gamma	0	0
+	log_k 10.5
+	delta_h -52.7184 kJ
+	-gamma 0 0
 		#                  Id:	2319631
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
-Cu+2 + 2Ethylenediamine = Cu(Ethylenediamine)2+2
-	log_k	19.6
-	delta_h	-105.437	kJ
-	-gamma	0	0
+		#        log K source:	NIST46.2
+		#      Delta H source:	NIST46.2
+		#T and ionic strength:	
+Cu+2 + 2 Ethylenediamine = Cu(Ethylenediamine)2+2
+	log_k 19.6
+	delta_h -105.437 kJ
+	-gamma 0 0
 		#                  Id:	2319632
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
+		#        log K source:	NIST46.2
+		#      Delta H source:	NIST46.2
+		#T and ionic strength:	
 Ag+ + Ethylenediamine = Ag(Ethylenediamine)+
-	log_k	4.6
-	delta_h	-48.9528	kJ
-	-gamma	0	0
+	log_k 4.6
+	delta_h -48.9528 kJ
+	-gamma 0 0
 		#                  Id:	209631
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
-Ag+ + 2Ethylenediamine = Ag(Ethylenediamine)2+
-	log_k	7.5
-	delta_h	-52.3	kJ
-	-gamma	0	0
+		#        log K source:	NIST46.2
+		#      Delta H source:	NIST46.2
+		#T and ionic strength:	
+Ag+ + 2 Ethylenediamine = Ag(Ethylenediamine)2+
+	log_k 7.5
+	delta_h -52.3 kJ
+	-gamma 0 0
 		#                  Id:	209632
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
+		#        log K source:	NIST46.2
+		#      Delta H source:	NIST46.2
+		#T and ionic strength:	
 Ag+ + Ethylenediamine + H+ = AgH(Ethylenediamine)+2
-	log_k	11.99
-	delta_h	-75.312	kJ
-	-gamma	0	0
+	log_k 11.99
+	delta_h -75.312 kJ
+	-gamma 0 0
 		#                  Id:	209633
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
-2Ag+ + Ethylenediamine = Ag2(Ethylenediamine)+2
-	log_k	6.5
-	delta_h	0	kJ
-	-gamma	0	0
+		#        log K source:	NIST46.2
+		#      Delta H source:	NIST46.2
+		#T and ionic strength:	
+2 Ag+ + Ethylenediamine = Ag2(Ethylenediamine)+2
+	log_k 6.5
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	209634
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
-2Ag+ + 2Ethylenediamine = Ag2(Ethylenediamine)2+2
-	log_k	12.7
-	delta_h	-97.0688	kJ
-	-gamma	0	0
+		#        log K source:	NIST46.2
+		#      Delta H source:	NIST46.2
+		#T and ionic strength:	
+2 Ag+ + 2 Ethylenediamine = Ag2(Ethylenediamine)2+2
+	log_k 12.7
+	delta_h -97.0688 kJ
+	-gamma 0 0
 		#                  Id:	209635
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
-Ag+ + 2Ethylenediamine + 2H+ = Ag(HEthylenediamine)2+3
-	log_k	24
-	delta_h	-150.206	kJ
-	-gamma	0	0
+		#        log K source:	NIST46.2
+		#      Delta H source:	NIST46.2
+		#T and ionic strength:	
+Ag+ + 2 Ethylenediamine + 2 H+ = Ag(HEthylenediamine)2+3
+	log_k 24
+	delta_h -150.206 kJ
+	-gamma 0 0
 		#                  Id:	209636
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
-Ag+ + 2Ethylenediamine + H+ = AgH(Ethylenediamine)2+2
-	log_k	8.4
-	delta_h	-47.6976	kJ
-	-gamma	0	0
+		#        log K source:	NIST46.2
+		#      Delta H source:	NIST46.2
+		#T and ionic strength:	
+Ag+ + 2 Ethylenediamine + H+ = AgH(Ethylenediamine)2+2
+	log_k 8.4
+	delta_h -47.6976 kJ
+	-gamma 0 0
 		#                  Id:	209637
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
+		#        log K source:	NIST46.2
+		#      Delta H source:	NIST46.2
+		#T and ionic strength:	
 Ni+2 + Ethylenediamine = Ni(Ethylenediamine)+2
-	log_k	7.32
-	delta_h	-37.656	kJ
-	-gamma	0	0
+	log_k 7.32
+	delta_h -37.656 kJ
+	-gamma 0 0
 		#                  Id:	5409631
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
-Ni+2 + 2Ethylenediamine = Ni(Ethylenediamine)2+2
-	log_k	13.5
-	delta_h	-76.5672	kJ
-	-gamma	0	0
+		#        log K source:	NIST46.2
+		#      Delta H source:	NIST46.2
+		#T and ionic strength:	
+Ni+2 + 2 Ethylenediamine = Ni(Ethylenediamine)2+2
+	log_k 13.5
+	delta_h -76.5672 kJ
+	-gamma 0 0
 		#                  Id:	5409632
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
-Ni+2 + 3Ethylenediamine = Ni(Ethylenediamine)3+2
-	log_k	17.6
-	delta_h	-117.152	kJ
-	-gamma	0	0
+		#        log K source:	NIST46.2
+		#      Delta H source:	NIST46.2
+		#T and ionic strength:	
+Ni+2 + 3 Ethylenediamine = Ni(Ethylenediamine)3+2
+	log_k 17.6
+	delta_h -117.152 kJ
+	-gamma 0 0
 		#                  Id:	5409633
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
+		#        log K source:	NIST46.2
+		#      Delta H source:	NIST46.2
+		#T and ionic strength:	
 Co+2 + Ethylenediamine = Co(Ethylenediamine)+2
-	log_k	5.5
-	delta_h	-28	kJ
-	-gamma	0	0
+	log_k 5.5
+	delta_h -28 kJ
+	-gamma 0 0
 		#                  Id:	2009631
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	NIST46.4                      
+		#        log K source:	NIST46.4
+		#      Delta H source:	NIST46.4
 		#T and ionic strength:	 0.10 25.0
-Co+2 + 2Ethylenediamine = Co(Ethylenediamine)2+2
-	log_k	10.1
-	delta_h	-58.5	kJ
-	-gamma	0	0
+Co+2 + 2 Ethylenediamine = Co(Ethylenediamine)2+2
+	log_k 10.1
+	delta_h -58.5 kJ
+	-gamma 0 0
 		#                  Id:	2009632
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	NIST46.4                      
+		#        log K source:	NIST46.4
+		#      Delta H source:	NIST46.4
 		#T and ionic strength:	 0.10 25.0
-Co+2 + 3Ethylenediamine = Co(Ethylenediamine)3+2
-	log_k	13.2
-	delta_h	-92.8	kJ
-	-gamma	0	0
+Co+2 + 3 Ethylenediamine = Co(Ethylenediamine)3+2
+	log_k 13.2
+	delta_h -92.8 kJ
+	-gamma 0 0
 		#                  Id:	2009633
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	NIST46.4                      
+		#        log K source:	NIST46.4
+		#      Delta H source:	NIST46.4
 		#T and ionic strength:	 0.10 25.0
-Co+3 + 2Ethylenediamine = Co(Ethylenediamine)2+3
-	log_k	34.7
-	delta_h	0	kJ
-	-gamma	0	0
+Co+3 + 2 Ethylenediamine = Co(Ethylenediamine)2+3
+	log_k 34.7
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	2019631
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	NIST46.2                      
+		#        log K source:	NIST46.4
+		#      Delta H source:	NIST46.2
 		#T and ionic strength:	 1.00 25.0
-Co+3 + 3Ethylenediamine = Co(Ethylenediamine)3+3
-	log_k	48.69
-	delta_h	0	kJ
-	-gamma	0	0
+Co+3 + 3 Ethylenediamine = Co(Ethylenediamine)3+3
+	log_k 48.69
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	2019632
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	NIST46.2                      
+		#        log K source:	NIST46.4
+		#      Delta H source:	NIST46.2
 		#T and ionic strength:	 1.50 30.0
 Fe+2 + Ethylenediamine = Fe(Ethylenediamine)+2
-	log_k	4.26
-	delta_h	0	kJ
-	-gamma	0	0
+	log_k 4.26
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	2809631
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
-Fe+2 + 2Ethylenediamine = Fe(Ethylenediamine)2+2
-	log_k	7.73
-	delta_h	0	kJ
-	-gamma	0	0
+		#        log K source:	NIST46.2
+		#      Delta H source:	NIST46.2
+		#T and ionic strength:	
+Fe+2 + 2 Ethylenediamine = Fe(Ethylenediamine)2+2
+	log_k 7.73
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	2809632
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
-Fe+2 + 3Ethylenediamine = Fe(Ethylenediamine)3+2
-	log_k	10.17
-	delta_h	0	kJ
-	-gamma	0	0
+		#        log K source:	NIST46.2
+		#      Delta H source:	NIST46.2
+		#T and ionic strength:	
+Fe+2 + 3 Ethylenediamine = Fe(Ethylenediamine)3+2
+	log_k 10.17
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	2809633
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
+		#        log K source:	NIST46.2
+		#      Delta H source:	NIST46.2
+		#T and ionic strength:	
 Mn+2 + Ethylenediamine = Mn(Ethylenediamine)+2
-	log_k	2.74
-	delta_h	-11.7152	kJ
-	-gamma	0	0
+	log_k 2.74
+	delta_h -11.7152 kJ
+	-gamma 0 0
 		#                  Id:	4709631
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
-Mn+2 + 2Ethylenediamine = Mn(Ethylenediamine)2+2
-	log_k	4.8
-	delta_h	-25.104	kJ
-	-gamma	0	0
+		#        log K source:	NIST46.2
+		#      Delta H source:	NIST46.2
+		#T and ionic strength:	
+Mn+2 + 2 Ethylenediamine = Mn(Ethylenediamine)2+2
+	log_k 4.8
+	delta_h -25.104 kJ
+	-gamma 0 0
 		#                  Id:	4709632
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
-Cr(OH)2+ + 2Ethylenediamine + 2H+ = Cr(Ethylenediamine)2+3 + 2H2O
-	log_k	22.57
-	delta_h	0	kJ
-	-gamma	0	0
+		#        log K source:	NIST46.2
+		#      Delta H source:	NIST46.2
+		#T and ionic strength:	
+Cr(OH)2+ + 2 Ethylenediamine + 2 H+ = Cr(Ethylenediamine)2+3 + 2 H2O
+	log_k 22.57
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	2119631
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
-Cr(OH)2+ + 3Ethylenediamine + 2H+ = Cr(Ethylenediamine)3+3 + 2H2O
-	log_k	29
-	delta_h	0	kJ
-	-gamma	0	0
+		#        log K source:	NIST46.2
+		#      Delta H source:	NIST46.2
+		#T and ionic strength:	
+Cr(OH)2+ + 3 Ethylenediamine + 2 H+ = Cr(Ethylenediamine)3+3 + 2 H2O
+	log_k 29
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	2119632
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
+		#        log K source:	NIST46.2
+		#      Delta H source:	NIST46.2
+		#T and ionic strength:	
 Mg+2 + Ethylenediamine = Mg(Ethylenediamine)+2
-	log_k	0.37
-	delta_h	0	kJ
-	-gamma	0	0
+	log_k 0.37
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	4609631
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
+		#        log K source:	NIST46.2
+		#      Delta H source:	NIST46.2
+		#T and ionic strength:	
 Ca+2 + Ethylenediamine = Ca(Ethylenediamine)+2
-	log_k	0.11
-	delta_h	0	kJ
-	-gamma	0	0
+	log_k 0.11
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	1509631
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
+		#        log K source:	NIST46.2
+		#      Delta H source:	NIST46.2
+		#T and ionic strength:	
 H+ + Propylamine = H(Propylamine)+
-	log_k	10.566
-	delta_h	-57.53	kJ
-	-gamma	0	0
+	log_k 10.566
+	delta_h -57.53 kJ
+	-gamma 0 0
 		#                  Id:	3309641
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
+		#        log K source:	NIST46.2
+		#      Delta H source:	NIST46.2
+		#T and ionic strength:	
 Zn+2 + Propylamine = Zn(Propylamine)+2
-	log_k	2.42
-	delta_h	0	kJ
-	-gamma	0	0
+	log_k 2.42
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	9509641
-		#        log K source:	SCD2.62                       
-		#      Delta H source:	SCD2.62                       
-		#T and ionic strength:	          
-Zn+2 + 2Propylamine = Zn(Propylamine)2+2
-	log_k	4.85
-	delta_h	0	kJ
-	-gamma	0	0
+		#        log K source:	SCD2.62
+		#      Delta H source:	SCD2.62
+		#T and ionic strength:	
+Zn+2 + 2 Propylamine = Zn(Propylamine)2+2
+	log_k 4.85
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	9509642
-		#        log K source:	SCD2.62                       
-		#      Delta H source:	SCD2.62                       
-		#T and ionic strength:	          
-Zn+2 + 3Propylamine = Zn(Propylamine)3+2
-	log_k	7.38
-	delta_h	0	kJ
-	-gamma	0	0
+		#        log K source:	SCD2.62
+		#      Delta H source:	SCD2.62
+		#T and ionic strength:	
+Zn+2 + 3 Propylamine = Zn(Propylamine)3+2
+	log_k 7.38
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	9509643
-		#        log K source:	SCD2.62                       
-		#      Delta H source:	SCD2.62                       
-		#T and ionic strength:	          
-Zn+2 + 4Propylamine = Zn(Propylamine)4+2
-	log_k	9.49
-	delta_h	0	kJ
-	-gamma	0	0
+		#        log K source:	SCD2.62
+		#      Delta H source:	SCD2.62
+		#T and ionic strength:	
+Zn+2 + 4 Propylamine = Zn(Propylamine)4+2
+	log_k 9.49
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	9509644
-		#        log K source:	SCD2.62                       
-		#      Delta H source:	SCD2.62                       
-		#T and ionic strength:	          
+		#        log K source:	SCD2.62
+		#      Delta H source:	SCD2.62
+		#T and ionic strength:	
 Cd+2 + Propylamine = Cd(Propylamine)+2
-	log_k	2.62
-	delta_h	0	kJ
-	-gamma	0	0
+	log_k 2.62
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	1609641
-		#        log K source:	SCD2.62                       
-		#      Delta H source:	SCD2.62                       
-		#T and ionic strength:	          
-Cd+2 + 2Propylamine = Cd(Propylamine)2+2
-	log_k	4.64
-	delta_h	0	kJ
-	-gamma	0	0
+		#        log K source:	SCD2.62
+		#      Delta H source:	SCD2.62
+		#T and ionic strength:	
+Cd+2 + 2 Propylamine = Cd(Propylamine)2+2
+	log_k 4.64
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	1609642
-		#        log K source:	SCD2.62                       
-		#      Delta H source:	SCD2.62                       
-		#T and ionic strength:	          
-Cd+2 + 3Propylamine = Cd(Propylamine)3+2
-	log_k	6.03
-	delta_h	0	kJ
-	-gamma	0	0
+		#        log K source:	SCD2.62
+		#      Delta H source:	SCD2.62
+		#T and ionic strength:	
+Cd+2 + 3 Propylamine = Cd(Propylamine)3+2
+	log_k 6.03
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	1609643
-		#        log K source:	SCD2.62                       
-		#      Delta H source:	SCD2.62                       
-		#T and ionic strength:	          
+		#        log K source:	SCD2.62
+		#      Delta H source:	SCD2.62
+		#T and ionic strength:	
 Ag+ + Propylamine = Ag(Propylamine)+
-	log_k	3.45
-	delta_h	-12.552	kJ
-	-gamma	0	0
+	log_k 3.45
+	delta_h -12.552 kJ
+	-gamma 0 0
 		#                  Id:	209641
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
-Ag+ + 2Propylamine = Ag(Propylamine)2+
-	log_k	7.44
-	delta_h	-53.1368	kJ
-	-gamma	0	0
+		#        log K source:	NIST46.2
+		#      Delta H source:	NIST46.2
+		#T and ionic strength:	
+Ag+ + 2 Propylamine = Ag(Propylamine)2+
+	log_k 7.44
+	delta_h -53.1368 kJ
+	-gamma 0 0
 		#                  Id:	209642
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
+		#        log K source:	NIST46.2
+		#      Delta H source:	NIST46.2
+		#T and ionic strength:	
 Ni+2 + Propylamine = Ni(Propylamine)+2
-	log_k	2.81
-	delta_h	0	kJ
-	-gamma	0	0
+	log_k 2.81
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	5409641
-		#        log K source:	SCD2.62                       
-		#      Delta H source:	SCD2.62                       
-		#T and ionic strength:	          
-Ni+2 + 2Propylamine = Ni(Propylamine)2+2
-	log_k	5.02
-	delta_h	0	kJ
-	-gamma	0	0
+		#        log K source:	SCD2.62
+		#      Delta H source:	SCD2.62
+		#T and ionic strength:	
+Ni+2 + 2 Propylamine = Ni(Propylamine)2+2
+	log_k 5.02
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	5409642
-		#        log K source:	SCD2.62                       
-		#      Delta H source:	SCD2.62                       
-		#T and ionic strength:	          
-Ni+2 + 3Propylamine = Ni(Propylamine)3+2
-	log_k	6.79
-	delta_h	0	kJ
-	-gamma	0	0
+		#        log K source:	SCD2.62
+		#      Delta H source:	SCD2.62
+		#T and ionic strength:	
+Ni+2 + 3 Propylamine = Ni(Propylamine)3+2
+	log_k 6.79
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	5409643
-		#        log K source:	SCD2.62                       
-		#      Delta H source:	SCD2.62                       
-		#T and ionic strength:	          
-Ni+2 + 4Propylamine = Ni(Propylamine)4+2
-	log_k	8.31
-	delta_h	0	kJ
-	-gamma	0	0
+		#        log K source:	SCD2.62
+		#      Delta H source:	SCD2.62
+		#T and ionic strength:	
+Ni+2 + 4 Propylamine = Ni(Propylamine)4+2
+	log_k 8.31
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	5409644
-		#        log K source:	SCD2.62                       
-		#      Delta H source:	SCD2.62                       
-		#T and ionic strength:	          
+		#        log K source:	SCD2.62
+		#      Delta H source:	SCD2.62
+		#T and ionic strength:	
 H+ + Isopropylamine = H(Isopropylamine)+
-	log_k	10.67
-	delta_h	-58.3668	kJ
-	-gamma	0	0
+	log_k 10.67
+	delta_h -58.3668 kJ
+	-gamma 0 0
 		#                  Id:	3309651
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
+		#        log K source:	NIST46.2
+		#      Delta H source:	NIST46.2
+		#T and ionic strength:	
 Zn+2 + Isopropylamine = Zn(Isopropylamine)+2
-	log_k	2.37
-	delta_h	0	kJ
-	-gamma	0	0
+	log_k 2.37
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	9509651
-		#        log K source:	SCD2.62                       
-		#      Delta H source:	SCD2.62                       
-		#T and ionic strength:	          
-Zn+2 + 2Isopropylamine = Zn(Isopropylamine)2+2
-	log_k	4.67
-	delta_h	0	kJ
-	-gamma	0	0
+		#        log K source:	SCD2.62
+		#      Delta H source:	SCD2.62
+		#T and ionic strength:	
+Zn+2 + 2 Isopropylamine = Zn(Isopropylamine)2+2
+	log_k 4.67
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	9509652
-		#        log K source:	SCD2.62                       
-		#      Delta H source:	SCD2.62                       
-		#T and ionic strength:	          
-Zn+2 + 3Isopropylamine = Zn(Isopropylamine)3+2
-	log_k	7.14
-	delta_h	0	kJ
-	-gamma	0	0
+		#        log K source:	SCD2.62
+		#      Delta H source:	SCD2.62
+		#T and ionic strength:	
+Zn+2 + 3 Isopropylamine = Zn(Isopropylamine)3+2
+	log_k 7.14
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	9509653
-		#        log K source:	SCD2.62                       
-		#      Delta H source:	SCD2.62                       
-		#T and ionic strength:	          
-Zn+2 + 4Isopropylamine = Zn(Isopropylamine)4+2
-	log_k	9.44
-	delta_h	0	kJ
-	-gamma	0	0
+		#        log K source:	SCD2.62
+		#      Delta H source:	SCD2.62
+		#T and ionic strength:	
+Zn+2 + 4 Isopropylamine = Zn(Isopropylamine)4+2
+	log_k 9.44
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	9509654
-		#        log K source:	SCD2.62                       
-		#      Delta H source:	SCD2.62                       
-		#T and ionic strength:	          
+		#        log K source:	SCD2.62
+		#      Delta H source:	SCD2.62
+		#T and ionic strength:	
 Cd+2 + Isopropylamine = Cd(Isopropylamine)+2
-	log_k	2.55
-	delta_h	0	kJ
-	-gamma	0	0
+	log_k 2.55
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	1609651
-		#        log K source:	SCD2.62                       
-		#      Delta H source:	SCD2.62                       
-		#T and ionic strength:	          
-Cd+2 + 2Isopropylamine = Cd(Isopropylamine)2+2
-	log_k	4.57
-	delta_h	0	kJ
-	-gamma	0	0
+		#        log K source:	SCD2.62
+		#      Delta H source:	SCD2.62
+		#T and ionic strength:	
+Cd+2 + 2 Isopropylamine = Cd(Isopropylamine)2+2
+	log_k 4.57
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	1609652
-		#        log K source:	SCD2.62                       
-		#      Delta H source:	SCD2.62                       
-		#T and ionic strength:	          
-Cd+2 + 3Isopropylamine = Cd(Isopropylamine)3+2
-	log_k	6.07
-	delta_h	0	kJ
-	-gamma	0	0
+		#        log K source:	SCD2.62
+		#      Delta H source:	SCD2.62
+		#T and ionic strength:	
+Cd+2 + 3 Isopropylamine = Cd(Isopropylamine)3+2
+	log_k 6.07
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	1609653
-		#        log K source:	SCD2.62                       
-		#      Delta H source:	SCD2.62                       
-		#T and ionic strength:	          
-Cd+2 + 4Isopropylamine = Cd(Isopropylamine)4+2
-	log_k	6.9
-	delta_h	0	kJ
-	-gamma	0	0
+		#        log K source:	SCD2.62
+		#      Delta H source:	SCD2.62
+		#T and ionic strength:	
+Cd+2 + 4 Isopropylamine = Cd(Isopropylamine)4+2
+	log_k 6.9
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	1609654
-		#        log K source:	SCD2.62                       
-		#      Delta H source:	SCD2.62                       
-		#T and ionic strength:	          
-Hg(OH)2 + Isopropylamine + 2H+ = Hg(Isopropylamine)+2 + 2H2O
-	log_k	14.85
-	delta_h	0	kJ
-	-gamma	0	0
+		#        log K source:	SCD2.62
+		#      Delta H source:	SCD2.62
+		#T and ionic strength:	
+Hg(OH)2 + Isopropylamine + 2 H+ = Hg(Isopropylamine)+2 + 2 H2O
+	log_k 14.85
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	3619651
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
-Hg(OH)2 + 2Isopropylamine + 2H+ = Hg(Isopropylamine)2+2 + 2H2O
-	log_k	24.37
-	delta_h	0	kJ
-	-gamma	0	0
+		#        log K source:	NIST46.2
+		#      Delta H source:	NIST46.2
+		#T and ionic strength:	
+Hg(OH)2 + 2 Isopropylamine + 2 H+ = Hg(Isopropylamine)2+2 + 2 H2O
+	log_k 24.37
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	3619652
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
+		#        log K source:	NIST46.2
+		#      Delta H source:	NIST46.2
+		#T and ionic strength:	
 Ag+ + Isopropylamine = Ag(Isopropylamine)+
-	log_k	3.67
-	delta_h	-23.8488	kJ
-	-gamma	0	0
+	log_k 3.67
+	delta_h -23.8488 kJ
+	-gamma 0 0
 		#                  Id:	209651
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
-Ag+ + 2Isopropylamine = Ag(Isopropylamine)2+
-	log_k	7.77
-	delta_h	-59.8312	kJ
-	-gamma	0	0
+		#        log K source:	NIST46.2
+		#      Delta H source:	NIST46.2
+		#T and ionic strength:	
+Ag+ + 2 Isopropylamine = Ag(Isopropylamine)2+
+	log_k 7.77
+	delta_h -59.8312 kJ
+	-gamma 0 0
 		#                  Id:	209652
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
+		#        log K source:	NIST46.2
+		#      Delta H source:	NIST46.2
+		#T and ionic strength:	
 Ni+2 + Isopropylamine = Ni(Isopropylamine)+2
-	log_k	2.71
-	delta_h	0	kJ
-	-gamma	0	0
+	log_k 2.71
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	5409651
-		#        log K source:	SCD2.62                       
-		#      Delta H source:	SCD2.62                       
-		#T and ionic strength:	          
-Ni+2 + 2Isopropylamine = Ni(Isopropylamine)2+2
-	log_k	4.86
-	delta_h	0	kJ
-	-gamma	0	0
+		#        log K source:	SCD2.62
+		#      Delta H source:	SCD2.62
+		#T and ionic strength:	
+Ni+2 + 2 Isopropylamine = Ni(Isopropylamine)2+2
+	log_k 4.86
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	5409652
-		#        log K source:	SCD2.62                       
-		#      Delta H source:	SCD2.62                       
-		#T and ionic strength:	          
-Ni+2 + 3Isopropylamine = Ni(Isopropylamine)3+2
-	log_k	6.57
-	delta_h	0	kJ
-	-gamma	0	0
+		#        log K source:	SCD2.62
+		#      Delta H source:	SCD2.62
+		#T and ionic strength:	
+Ni+2 + 3 Isopropylamine = Ni(Isopropylamine)3+2
+	log_k 6.57
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	5409653
-		#        log K source:	SCD2.62                       
-		#      Delta H source:	SCD2.62                       
-		#T and ionic strength:	          
-Ni+2 + 4Isopropylamine = Ni(Isopropylamine)4+2
-	log_k	7.83
-	delta_h	0	kJ
-	-gamma	0	0
+		#        log K source:	SCD2.62
+		#      Delta H source:	SCD2.62
+		#T and ionic strength:	
+Ni+2 + 4 Isopropylamine = Ni(Isopropylamine)4+2
+	log_k 7.83
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	5409654
-		#        log K source:	SCD2.62                       
-		#      Delta H source:	SCD2.62                       
-		#T and ionic strength:	          
-Ni+2 + 5Isopropylamine = Ni(Isopropylamine)5+2
-	log_k	8.43
-	delta_h	0	kJ
-	-gamma	0	0
+		#        log K source:	SCD2.62
+		#      Delta H source:	SCD2.62
+		#T and ionic strength:	
+Ni+2 + 5 Isopropylamine = Ni(Isopropylamine)5+2
+	log_k 8.43
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	5409655
-		#        log K source:	SCD2.62                       
-		#      Delta H source:	SCD2.62                       
-		#T and ionic strength:	          
+		#        log K source:	SCD2.62
+		#      Delta H source:	SCD2.62
+		#T and ionic strength:	
 H+ + Trimethylamine = H(Trimethylamine)+
-	log_k	9.8
-	delta_h	-36.8192	kJ
-	-gamma	0	0
+	log_k 9.8
+	delta_h -36.8192 kJ
+	-gamma 0 0
 		#                  Id:	3309661
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
+		#        log K source:	NIST46.2
+		#      Delta H source:	NIST46.2
+		#T and ionic strength:	
 Ag+ + Trimethylamine = Ag(Trimethylamine)+
-	log_k	1.701
-	delta_h	0	kJ
-	-gamma	0	0
+	log_k 1.701
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	209661
-		#        log K source:	SCD2.62                       
-		#      Delta H source:	SCD2.62                       
-		#T and ionic strength:	          
+		#        log K source:	SCD2.62
+		#      Delta H source:	SCD2.62
+		#T and ionic strength:	
 H+ + Citrate-3 = H(Citrate)-2
-	log_k	6.396
-	delta_h	3.3472	kJ
-	-gamma	0	0
+	log_k 6.396
+	delta_h 3.3472 kJ
+	-gamma 0 0
 		#                  Id:	3309671
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
-2H+ + Citrate-3 = H2(Citrate)-
-	log_k	11.157
-	delta_h	1.297	kJ
-	-gamma	0	0
+		#        log K source:	NIST46.2
+		#      Delta H source:	NIST46.2
+		#T and ionic strength:	
+2 H+ + Citrate-3 = H2(Citrate)-
+	log_k 11.157
+	delta_h 1.297 kJ
+	-gamma 0 0
 		#                  Id:	3309672
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
-3H+ + Citrate-3 = H3(Citrate)
-	log_k	14.285
-	delta_h	-2.7614	kJ
-	-gamma	0	0
+		#        log K source:	NIST46.2
+		#      Delta H source:	NIST46.2
+		#T and ionic strength:	
+3 H+ + Citrate-3 = H3(Citrate)
+	log_k 14.285
+	delta_h -2.7614 kJ
+	-gamma 0 0
 		#                  Id:	3309673
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
+		#        log K source:	NIST46.2
+		#      Delta H source:	NIST46.2
+		#T and ionic strength:	
 Pb+2 + Citrate-3 = Pb(Citrate)-
-	log_k	7.27
-	delta_h	0	kJ
-	-gamma	0	0
+	log_k 7.27
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	6009671
-		#        log K source:	SCD2.62                       
-		#      Delta H source:	SCD2.62                       
-		#T and ionic strength:	          
-Pb+2 + 2Citrate-3 = Pb(Citrate)2-4
-	log_k	6.53
-	delta_h	0	kJ
-	-gamma	0	0
+		#        log K source:	SCD2.62
+		#      Delta H source:	SCD2.62
+		#T and ionic strength:	
+Pb+2 + 2 Citrate-3 = Pb(Citrate)2-4
+	log_k 6.53
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	6009672
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
+		#        log K source:	NIST46.2
+		#      Delta H source:	NIST46.2
+		#T and ionic strength:	
 Al+3 + Citrate-3 = Al(Citrate)
-	log_k	9.97
-	delta_h	0	kJ
-	-gamma	0	0
+	log_k 9.97
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	309671
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
-Al+3 + 2Citrate-3 = Al(Citrate)2-3
-	log_k	14.8
-	delta_h	0	kJ
-	-gamma	0	0
+		#        log K source:	NIST46.2
+		#      Delta H source:	NIST46.2
+		#T and ionic strength:	
+Al+3 + 2 Citrate-3 = Al(Citrate)2-3
+	log_k 14.8
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	309672
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
+		#        log K source:	NIST46.2
+		#      Delta H source:	NIST46.2
+		#T and ionic strength:	
 Al+3 + Citrate-3 + H+ = AlH(Citrate)+
-	log_k	12.85
-	delta_h	0	kJ
-	-gamma	0	0
+	log_k 12.85
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	309673
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
+		#        log K source:	NIST46.2
+		#      Delta H source:	NIST46.2
+		#T and ionic strength:	
 Tl+ + Citrate-3 = Tl(Citrate)-2
-	log_k	1.48
-	delta_h	0	kJ
-	-gamma	0	0
+	log_k 1.48
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	8709671
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
+		#        log K source:	NIST46.2
+		#      Delta H source:	NIST46.2
+		#T and ionic strength:	
 Zn+2 + Citrate-3 = Zn(Citrate)-
-	log_k	6.21
-	delta_h	8.368	kJ
-	-gamma	0	0
+	log_k 6.21
+	delta_h 8.368 kJ
+	-gamma 0 0
 		#                  Id:	9509671
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
-Zn+2 + 2Citrate-3 = Zn(Citrate)2-4
-	log_k	7.4
-	delta_h	25.104	kJ
-	-gamma	0	0
+		#        log K source:	NIST46.2
+		#      Delta H source:	NIST46.2
+		#T and ionic strength:	
+Zn+2 + 2 Citrate-3 = Zn(Citrate)2-4
+	log_k 7.4
+	delta_h 25.104 kJ
+	-gamma 0 0
 		#                  Id:	9509672
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
+		#        log K source:	NIST46.2
+		#      Delta H source:	NIST46.2
+		#T and ionic strength:	
 Zn+2 + Citrate-3 + H+ = ZnH(Citrate)
-	log_k	10.2
-	delta_h	3.3472	kJ
-	-gamma	0	0
+	log_k 10.2
+	delta_h 3.3472 kJ
+	-gamma 0 0
 		#                  Id:	9509673
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
-Zn+2 + Citrate-3 + 2H+ = ZnH2(Citrate)+
-	log_k	12.84
-	delta_h	0	kJ
-	-gamma	0	0
+		#        log K source:	NIST46.2
+		#      Delta H source:	NIST46.2
+		#T and ionic strength:	
+Zn+2 + Citrate-3 + 2 H+ = ZnH2(Citrate)+
+	log_k 12.84
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	9509674
-		#        log K source:	SCD2.62                       
-		#      Delta H source:	SCD2.62                       
-		#T and ionic strength:	          
+		#        log K source:	SCD2.62
+		#      Delta H source:	SCD2.62
+		#T and ionic strength:	
 Cd+2 + Citrate-3 = Cd(Citrate)-
-	log_k	4.98
-	delta_h	8.368	kJ
-	-gamma	0	0
+	log_k 4.98
+	delta_h 8.368 kJ
+	-gamma 0 0
 		#                  Id:	1609671
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
+		#        log K source:	NIST46.2
+		#      Delta H source:	NIST46.2
+		#T and ionic strength:	
 Cd+2 + Citrate-3 + H+ = CdH(Citrate)
-	log_k	9.44
-	delta_h	3.3472	kJ
-	-gamma	0	0
+	log_k 9.44
+	delta_h 3.3472 kJ
+	-gamma 0 0
 		#                  Id:	1609672
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
-Cd+2 + Citrate-3 + 2H+ = CdH2(Citrate)+
-	log_k	12.9
-	delta_h	0	kJ
-	-gamma	0	0
+		#        log K source:	NIST46.2
+		#      Delta H source:	NIST46.2
+		#T and ionic strength:	
+Cd+2 + Citrate-3 + 2 H+ = CdH2(Citrate)+
+	log_k 12.9
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	1609673
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
-Cd+2 + 2Citrate-3 = Cd(Citrate)2-4
-	log_k	5.9
-	delta_h	20.92	kJ
-	-gamma	0	0
+		#        log K source:	NIST46.2
+		#      Delta H source:	NIST46.2
+		#T and ionic strength:	
+Cd+2 + 2 Citrate-3 = Cd(Citrate)2-4
+	log_k 5.9
+	delta_h 20.92 kJ
+	-gamma 0 0
 		#                  Id:	1609674
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
-Hg(OH)2 + Citrate-3 + 2H+ = Hg(Citrate)- + 2H2O
-	log_k	18.3
-	delta_h	0	kJ
-	-gamma	0	0
+		#        log K source:	NIST46.2
+		#      Delta H source:	NIST46.2
+		#T and ionic strength:	
+Hg(OH)2 + Citrate-3 + 2 H+ = Hg(Citrate)- + 2 H2O
+	log_k 18.3
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	3619671
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
+		#        log K source:	NIST46.2
+		#      Delta H source:	NIST46.2
+		#T and ionic strength:	
 Cu+2 + Citrate-3 = Cu(Citrate)-
-	log_k	7.57
-	delta_h	0	kJ
-	-gamma	0	0
+	log_k 7.57
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	2319671
-		#        log K source:	SCD2.62                       
-		#      Delta H source:	SCD2.62                       
-		#T and ionic strength:	          
-Cu+2 + 2Citrate-3 = Cu(Citrate)2-4
-	log_k	8.9
-	delta_h	0	kJ
-	-gamma	0	0
+		#        log K source:	SCD2.62
+		#      Delta H source:	SCD2.62
+		#T and ionic strength:	
+Cu+2 + 2 Citrate-3 = Cu(Citrate)2-4
+	log_k 8.9
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	2319672
-		#        log K source:	SCD2.62                       
-		#      Delta H source:	SCD2.62                       
-		#T and ionic strength:	          
+		#        log K source:	SCD2.62
+		#      Delta H source:	SCD2.62
+		#T and ionic strength:	
 Cu+2 + Citrate-3 + H+ = CuH(Citrate)
-	log_k	10.87
-	delta_h	11.7152	kJ
-	-gamma	0	0
+	log_k 10.87
+	delta_h 11.7152 kJ
+	-gamma 0 0
 		#                  Id:	2319673
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
-Cu+2 + Citrate-3 + 2H+ = CuH2(Citrate)+
-	log_k	13.23
-	delta_h	0	kJ
-	-gamma	0	0
+		#        log K source:	NIST46.2
+		#      Delta H source:	NIST46.2
+		#T and ionic strength:	
+Cu+2 + Citrate-3 + 2 H+ = CuH2(Citrate)+
+	log_k 13.23
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	2319674
-		#        log K source:	SCD2.62                       
-		#      Delta H source:	SCD2.62                       
-		#T and ionic strength:	          
-2Cu+2 + 2Citrate-3 = Cu2(Citrate)2-2
-	log_k	16.9
-	delta_h	41.84	kJ
-	-gamma	0	0
+		#        log K source:	SCD2.62
+		#      Delta H source:	SCD2.62
+		#T and ionic strength:	
+2 Cu+2 + 2 Citrate-3 = Cu2(Citrate)2-2
+	log_k 16.9
+	delta_h 41.84 kJ
+	-gamma 0 0
 		#                  Id:	2319675
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
+		#        log K source:	NIST46.2
+		#      Delta H source:	NIST46.2
+		#T and ionic strength:	
 Ni+2 + Citrate-3 = Ni(Citrate)-
-	log_k	6.59
-	delta_h	16.736	kJ
-	-gamma	0	0
+	log_k 6.59
+	delta_h 16.736 kJ
+	-gamma 0 0
 		#                  Id:	5409671
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
+		#        log K source:	NIST46.2
+		#      Delta H source:	NIST46.2
+		#T and ionic strength:	
 Ni+2 + Citrate-3 + H+ = NiH(Citrate)
-	log_k	10.5
-	delta_h	15.8992	kJ
-	-gamma	0	0
+	log_k 10.5
+	delta_h 15.8992 kJ
+	-gamma 0 0
 		#                  Id:	5409672
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
-Ni+2 + Citrate-3 + 2H+ = NiH2(Citrate)+
-	log_k	13.3
-	delta_h	0	kJ
-	-gamma	0	0
+		#        log K source:	NIST46.2
+		#      Delta H source:	NIST46.2
+		#T and ionic strength:	
+Ni+2 + Citrate-3 + 2 H+ = NiH2(Citrate)+
+	log_k 13.3
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	5409673
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
-Ni+2 + 2Citrate-3 = Ni(Citrate)2-4
-	log_k	8.77
-	delta_h	12.552	kJ
-	-gamma	0	0
+		#        log K source:	NIST46.2
+		#      Delta H source:	NIST46.2
+		#T and ionic strength:	
+Ni+2 + 2 Citrate-3 = Ni(Citrate)2-4
+	log_k 8.77
+	delta_h 12.552 kJ
+	-gamma 0 0
 		#                  Id:	5409674
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
-Ni+2 + 2Citrate-3 + H+ = NiH(Citrate)2-3
-	log_k	14.9
-	delta_h	32.6352	kJ
-	-gamma	0	0
+		#        log K source:	NIST46.2
+		#      Delta H source:	NIST46.2
+		#T and ionic strength:	
+Ni+2 + 2 Citrate-3 + H+ = NiH(Citrate)2-3
+	log_k 14.9
+	delta_h 32.6352 kJ
+	-gamma 0 0
 		#                  Id:	5409675
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
+		#        log K source:	NIST46.2
+		#      Delta H source:	NIST46.2
+		#T and ionic strength:	
 Co+2 + Citrate-3 = Co(Citrate)-
-	log_k	6.1867
-	delta_h	0	kJ
-	-gamma	0	0
+	log_k 6.1867
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	2009671
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	NIST46.2                      
+		#        log K source:	NIST46.4
+		#      Delta H source:	NIST46.2
 		#T and ionic strength:	 0.10 25.0
 Co+2 + H+ + Citrate-3 = CoHCitrate
-	log_k	10.4438
-	delta_h	0	kJ
-	-gamma	0	0
+	log_k 10.4438
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	2009672
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	NIST46.2                      
+		#        log K source:	NIST46.4
+		#      Delta H source:	NIST46.2
 		#T and ionic strength:	 0.10 25.0
-Co+2 + 2H+ + Citrate-3 = CoH2Citrate+
-	log_k	12.7859
-	delta_h	0	kJ
-	-gamma	0	0
+Co+2 + 2 H+ + Citrate-3 = CoH2Citrate+
+	log_k 12.7859
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	2009673
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	NIST46.2                      
+		#        log K source:	NIST46.4
+		#      Delta H source:	NIST46.2
 		#T and ionic strength:	 0.10 20.0
 Fe+2 + Citrate-3 = Fe(Citrate)-
-	log_k	6.1
-	delta_h	0	kJ
-	-gamma	0	0
+	log_k 6.1
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	2809671
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
+		#        log K source:	NIST46.2
+		#      Delta H source:	NIST46.2
+		#T and ionic strength:	
 Fe+2 + Citrate-3 + H+ = FeH(Citrate)
-	log_k	10.2
-	delta_h	0	kJ
-	-gamma	0	0
+	log_k 10.2
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	2809672
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
+		#        log K source:	NIST46.2
+		#      Delta H source:	NIST46.2
+		#T and ionic strength:	
 Fe+3 + Citrate-3 = Fe(Citrate)
-	log_k	13.1
-	delta_h	0	kJ
-	-gamma	0	0
+	log_k 13.1
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	2819671
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
+		#        log K source:	NIST46.2
+		#      Delta H source:	NIST46.2
+		#T and ionic strength:	
 Fe+3 + Citrate-3 + H+ = FeH(Citrate)+
-	log_k	14.4
-	delta_h	0	kJ
-	-gamma	0	0
+	log_k 14.4
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	2819672
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
+		#        log K source:	NIST46.2
+		#      Delta H source:	NIST46.2
+		#T and ionic strength:	
 Mn+2 + Citrate-3 = Mn(Citrate)-
-	log_k	4.28
-	delta_h	0	kJ
-	-gamma	0	0
+	log_k 4.28
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	4709671
-		#        log K source:	SCD2.62                       
-		#      Delta H source:	SCD2.62                       
-		#T and ionic strength:	          
+		#        log K source:	SCD2.62
+		#      Delta H source:	SCD2.62
+		#T and ionic strength:	
 Mn+2 + Citrate-3 + H+ = MnH(Citrate)
-	log_k	9.6
-	delta_h	0	kJ
-	-gamma	0	0
+	log_k 9.6
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	4709672
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
+		#        log K source:	NIST46.2
+		#      Delta H source:	NIST46.2
+		#T and ionic strength:	
 Be+2 + Citrate-3 = Be(Citrate)-
-	log_k	5.534
-	delta_h	0	kJ
-	-gamma	0	0
+	log_k 5.534
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	1109671
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	NIST46.2                      
+		#        log K source:	NIST46.4
+		#      Delta H source:	NIST46.2
 		#T and ionic strength:	 1.00 25.0
 Be+2 + H+ + Citrate-3 = BeH(Citrate)
-	log_k	9.442
-	delta_h	0	kJ
-	-gamma	0	0
+	log_k 9.442
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	1109672
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	NIST46.2                      
+		#        log K source:	NIST46.4
+		#      Delta H source:	NIST46.2
 		#T and ionic strength:	 1.00 25.0
 Ca+2 + Citrate-3 = Ca(Citrate)-
-	log_k	4.87
-	delta_h	-8.368	kJ
-	-gamma	0	0
+	log_k 4.87
+	delta_h -8.368 kJ
+	-gamma 0 0
 		#                  Id:	1509671
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
+		#        log K source:	NIST46.2
+		#      Delta H source:	NIST46.2
+		#T and ionic strength:	
 Ca+2 + Citrate-3 + H+ = CaH(Citrate)
-	log_k	9.26
-	delta_h	-0.8368	kJ
-	-gamma	0	0
+	log_k 9.26
+	delta_h -0.8368 kJ
+	-gamma 0 0
 		#                  Id:	1509672
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
-Ca+2 + Citrate-3 + 2H+ = CaH2(Citrate)+
-	log_k	12.257
-	delta_h	0	kJ
-	-gamma	0	0
+		#        log K source:	NIST46.2
+		#      Delta H source:	NIST46.2
+		#T and ionic strength:	
+Ca+2 + Citrate-3 + 2 H+ = CaH2(Citrate)+
+	log_k 12.257
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	1509673
-		#        log K source:	SCD2.62                       
-		#      Delta H source:	SCD2.62                       
-		#T and ionic strength:	          
+		#        log K source:	SCD2.62
+		#      Delta H source:	SCD2.62
+		#T and ionic strength:	
 Mg+2 + Citrate-3 = Mg(Citrate)-
-	log_k	4.89
-	delta_h	8.368	kJ
-	-gamma	0	0
+	log_k 4.89
+	delta_h 8.368 kJ
+	-gamma 0 0
 		#                  Id:	4609671
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
+		#        log K source:	NIST46.2
+		#      Delta H source:	NIST46.2
+		#T and ionic strength:	
 Mg+2 + Citrate-3 + H+ = MgH(Citrate)
-	log_k	8.91
-	delta_h	3.3472	kJ
-	-gamma	0	0
+	log_k 8.91
+	delta_h 3.3472 kJ
+	-gamma 0 0
 		#                  Id:	4609672
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
-Mg+2 + Citrate-3 + 2H+ = MgH2(Citrate)+
-	log_k	12.2
-	delta_h	0	kJ
-	-gamma	0	0
+		#        log K source:	NIST46.2
+		#      Delta H source:	NIST46.2
+		#T and ionic strength:	
+Mg+2 + Citrate-3 + 2 H+ = MgH2(Citrate)+
+	log_k 12.2
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	4609673
-		#        log K source:	SCD2.62                       
-		#      Delta H source:	SCD2.62                       
-		#T and ionic strength:	          
+		#        log K source:	SCD2.62
+		#      Delta H source:	SCD2.62
+		#T and ionic strength:	
 Sr+2 + Citrate-3 = Sr(Citrate)-
-	log_k	4.3367
-	delta_h	0	kJ
-	-gamma	0	0
+	log_k 4.3367
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	8009671
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	NIST46.2                      
+		#        log K source:	NIST46.4
+		#      Delta H source:	NIST46.2
 		#T and ionic strength:	 0.10 25.0
 Sr+2 + H+ + Citrate-3 = SrH(Citrate)
-	log_k	8.9738
-	delta_h	0	kJ
-	-gamma	0	0
+	log_k 8.9738
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	8009672
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	NIST46.2                      
+		#        log K source:	NIST46.4
+		#      Delta H source:	NIST46.2
 		#T and ionic strength:	 0.10 25.0
-Sr+2 + 2H+ + Citrate-3 = SrH2(Citrate)+
-	log_k	12.4859
-	delta_h	0	kJ
-	-gamma	0	0
+Sr+2 + 2 H+ + Citrate-3 = SrH2(Citrate)+
+	log_k 12.4859
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	8009673
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	NIST46.2                      
+		#        log K source:	NIST46.4
+		#      Delta H source:	NIST46.2
 		#T and ionic strength:	 0.10 25.0
 Ba+2 + Citrate-3 = Ba(Citrate)-
-	log_k	4.1
-	delta_h	0	kJ
-	-gamma	0	0
+	log_k 4.1
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	1009671
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
+		#        log K source:	NIST46.2
+		#      Delta H source:	NIST46.2
+		#T and ionic strength:	
 Ba+2 + Citrate-3 + H+ = BaH(Citrate)
-	log_k	8.74
-	delta_h	0	kJ
-	-gamma	0	0
+	log_k 8.74
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	1009672
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
-Ba+2 + Citrate-3 + 2H+ = BaH2(Citrate)+
-	log_k	12.3
-	delta_h	0	kJ
-	-gamma	0	0
+		#        log K source:	NIST46.2
+		#      Delta H source:	NIST46.2
+		#T and ionic strength:	
+Ba+2 + Citrate-3 + 2 H+ = BaH2(Citrate)+
+	log_k 12.3
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	1009673
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
+		#        log K source:	NIST46.2
+		#      Delta H source:	NIST46.2
+		#T and ionic strength:	
 Na+ + Citrate-3 = Na(Citrate)-2
-	log_k	1.03
-	delta_h	-2.8033	kJ
-	-gamma	0	0
+	log_k 1.03
+	delta_h -2.8033 kJ
+	-gamma 0 0
 		#                  Id:	5009671
-		#        log K source:	SCD2.62                       
-		#      Delta H source:	SCD2.62                       
-		#T and ionic strength:	          
-2Na+ + Citrate-3 = Na2(Citrate)-
-	log_k	1.5
-	delta_h	-5.1045	kJ
-	-gamma	0	0
+		#        log K source:	SCD2.62
+		#      Delta H source:	SCD2.62
+		#T and ionic strength:	
+2 Na+ + Citrate-3 = Na2(Citrate)-
+	log_k 1.5
+	delta_h -5.1045 kJ
+	-gamma 0 0
 		#                  Id:	5009672
-		#        log K source:	SCD2.62                       
-		#      Delta H source:	SCD2.62                       
-		#T and ionic strength:	          
+		#        log K source:	SCD2.62
+		#      Delta H source:	SCD2.62
+		#T and ionic strength:	
 Na+ + Citrate-3 + H+ = NaH(Citrate)-
-	log_k	6.45
-	delta_h	-3.5982	kJ
-	-gamma	0	0
+	log_k 6.45
+	delta_h -3.5982 kJ
+	-gamma 0 0
 		#                  Id:	5009673
-		#        log K source:	SCD2.62                       
-		#      Delta H source:	SCD2.62                       
-		#T and ionic strength:	          
+		#        log K source:	SCD2.62
+		#      Delta H source:	SCD2.62
+		#T and ionic strength:	
 K+ + Citrate-3 = K(Citrate)-2
-	log_k	1.1
-	delta_h	5.4392	kJ
-	-gamma	0	0
+	log_k 1.1
+	delta_h 5.4392 kJ
+	-gamma 0 0
 		#                  Id:	4109671
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
+		#        log K source:	NIST46.2
+		#      Delta H source:	NIST46.2
+		#T and ionic strength:	
 H+ + Nta-3 = H(Nta)-2
-	log_k	10.278
-	delta_h	-18.828	kJ
-	-gamma	0	0
+	log_k 10.278
+	delta_h -18.828 kJ
+	-gamma 0 0
 		#                  Id:	3309681
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
-2H+ + Nta-3 = H2(Nta)-
-	log_k	13.22
-	delta_h	-17.9912	kJ
-	-gamma	0	0
+		#        log K source:	NIST46.2
+		#      Delta H source:	NIST46.2
+		#T and ionic strength:	
+2 H+ + Nta-3 = H2(Nta)-
+	log_k 13.22
+	delta_h -17.9912 kJ
+	-gamma 0 0
 		#                  Id:	3309682
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
-3H+ + Nta-3 = H3(Nta)
-	log_k	15.22
-	delta_h	-16.3176	kJ
-	-gamma	0	0
+		#        log K source:	NIST46.2
+		#      Delta H source:	NIST46.2
+		#T and ionic strength:	
+3 H+ + Nta-3 = H3(Nta)
+	log_k 15.22
+	delta_h -16.3176 kJ
+	-gamma 0 0
 		#                  Id:	3309683
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
-4H+ + Nta-3 = H4(Nta)+
-	log_k	16.22
-	delta_h	-16.3176	kJ
-	-gamma	0	0
+		#        log K source:	NIST46.2
+		#      Delta H source:	NIST46.2
+		#T and ionic strength:	
+4 H+ + Nta-3 = H4(Nta)+
+	log_k 16.22
+	delta_h -16.3176 kJ
+	-gamma 0 0
 		#                  Id:	3309684
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
+		#        log K source:	NIST46.2
+		#      Delta H source:	NIST46.2
+		#T and ionic strength:	
 Pb+2 + Nta-3 = Pb(Nta)-
-	log_k	12.7
-	delta_h	-15.8992	kJ
-	-gamma	0	0
+	log_k 12.7
+	delta_h -15.8992 kJ
+	-gamma 0 0
 		#                  Id:	6009681
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
+		#        log K source:	NIST46.2
+		#      Delta H source:	NIST46.2
+		#T and ionic strength:	
 Pb+2 + Nta-3 + H+ = PbH(Nta)
-	log_k	15.3
-	delta_h	0	kJ
-	-gamma	0	0
+	log_k 15.3
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	6009682
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
+		#        log K source:	NIST46.2
+		#      Delta H source:	NIST46.2
+		#T and ionic strength:	
 Al+3 + Nta-3 = Al(Nta)
-	log_k	13.3
-	delta_h	0	kJ
-	-gamma	0	0
+	log_k 13.3
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	309681
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
+		#        log K source:	NIST46.2
+		#      Delta H source:	NIST46.2
+		#T and ionic strength:	
 Al+3 + Nta-3 + H+ = AlH(Nta)+
-	log_k	15.2
-	delta_h	0	kJ
-	-gamma	0	0
+	log_k 15.2
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	309682
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
+		#        log K source:	NIST46.2
+		#      Delta H source:	NIST46.2
+		#T and ionic strength:	
 Al+3 + Nta-3 + H2O = AlOH(Nta)- + H+
-	log_k	8
-	delta_h	0	kJ
-	-gamma	0	0
+	log_k 8
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	309683
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
+		#        log K source:	NIST46.2
+		#      Delta H source:	NIST46.2
+		#T and ionic strength:	
 Tl+ + Nta-3 = Tl(Nta)-2
-	log_k	5.39
-	delta_h	0	kJ
-	-gamma	0	0
+	log_k 5.39
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	8709681
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
+		#        log K source:	NIST46.2
+		#      Delta H source:	NIST46.2
+		#T and ionic strength:	
 Zn+2 + Nta-3 = Zn(Nta)-
-	log_k	11.95
-	delta_h	-3.7656	kJ
-	-gamma	0	0
+	log_k 11.95
+	delta_h -3.7656 kJ
+	-gamma 0 0
 		#                  Id:	9509681
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
-Zn+2 + 2Nta-3 = Zn(Nta)2-4
-	log_k	14.88
-	delta_h	-15.0624	kJ
-	-gamma	0	0
+		#        log K source:	NIST46.2
+		#      Delta H source:	NIST46.2
+		#T and ionic strength:	
+Zn+2 + 2 Nta-3 = Zn(Nta)2-4
+	log_k 14.88
+	delta_h -15.0624 kJ
+	-gamma 0 0
 		#                  Id:	9509682
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
+		#        log K source:	NIST46.2
+		#      Delta H source:	NIST46.2
+		#T and ionic strength:	
 Zn+2 + Nta-3 + H2O = ZnOH(Nta)-2 + H+
-	log_k	1.46
-	delta_h	46.4424	kJ
-	-gamma	0	0
+	log_k 1.46
+	delta_h 46.4424 kJ
+	-gamma 0 0
 		#                  Id:	9509683
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
+		#        log K source:	NIST46.2
+		#      Delta H source:	NIST46.2
+		#T and ionic strength:	
 Cd+2 + Nta-3 = Cd(Nta)-
-	log_k	11.07
-	delta_h	-16.736	kJ
-	-gamma	0	0
+	log_k 11.07
+	delta_h -16.736 kJ
+	-gamma 0 0
 		#                  Id:	1609681
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
-Cd+2 + 2Nta-3 = Cd(Nta)2-4
-	log_k	15.03
-	delta_h	-38.0744	kJ
-	-gamma	0	0
+		#        log K source:	NIST46.2
+		#      Delta H source:	NIST46.2
+		#T and ionic strength:	
+Cd+2 + 2 Nta-3 = Cd(Nta)2-4
+	log_k 15.03
+	delta_h -38.0744 kJ
+	-gamma 0 0
 		#                  Id:	1609682
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
+		#        log K source:	NIST46.2
+		#      Delta H source:	NIST46.2
+		#T and ionic strength:	
 Cd+2 + Nta-3 + H2O = CdOH(Nta)-2 + H+
-	log_k	-0.61
-	delta_h	29.288	kJ
-	-gamma	0	0
+	log_k -0.61
+	delta_h 29.288 kJ
+	-gamma 0 0
 		#                  Id:	1609683
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
-Hg(OH)2 + Nta-3 + 2H+ = Hg(Nta)- + 2H2O
-	log_k	21.7
-	delta_h	0	kJ
-	-gamma	0	0
+		#        log K source:	NIST46.2
+		#      Delta H source:	NIST46.2
+		#T and ionic strength:	
+Hg(OH)2 + Nta-3 + 2 H+ = Hg(Nta)- + 2 H2O
+	log_k 21.7
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	3619681
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
+		#        log K source:	NIST46.2
+		#      Delta H source:	NIST46.2
+		#T and ionic strength:	
 Cu+2 + Nta-3 = Cu(Nta)-
-	log_k	14.4
-	delta_h	-7.9496	kJ
-	-gamma	0	0
+	log_k 14.4
+	delta_h -7.9496 kJ
+	-gamma 0 0
 		#                  Id:	2319681
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
-Cu+2 + 2Nta-3 = Cu(Nta)2-4
-	log_k	18.1
-	delta_h	-37.2376	kJ
-	-gamma	0	0
+		#        log K source:	NIST46.2
+		#      Delta H source:	NIST46.2
+		#T and ionic strength:	
+Cu+2 + 2 Nta-3 = Cu(Nta)2-4
+	log_k 18.1
+	delta_h -37.2376 kJ
+	-gamma 0 0
 		#                  Id:	2319682
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
+		#        log K source:	NIST46.2
+		#      Delta H source:	NIST46.2
+		#T and ionic strength:	
 Cu+2 + Nta-3 + H+ = CuH(Nta)
-	log_k	16.2
-	delta_h	0	kJ
-	-gamma	0	0
+	log_k 16.2
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	2319683
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
+		#        log K source:	NIST46.2
+		#      Delta H source:	NIST46.2
+		#T and ionic strength:	
 Cu+2 + Nta-3 + H2O = CuOH(Nta)-2 + H+
-	log_k	4.8
-	delta_h	25.5224	kJ
-	-gamma	0	0
+	log_k 4.8
+	delta_h 25.5224 kJ
+	-gamma 0 0
 		#                  Id:	2319684
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
+		#        log K source:	NIST46.2
+		#      Delta H source:	NIST46.2
+		#T and ionic strength:	
 Ag+ + Nta-3 = Ag(Nta)-2
-	log_k	6
-	delta_h	-26.3592	kJ
-	-gamma	0	0
+	log_k 6
+	delta_h -26.3592 kJ
+	-gamma 0 0
 		#                  Id:	209681
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
+		#        log K source:	NIST46.2
+		#      Delta H source:	NIST46.2
+		#T and ionic strength:	
 Ni+2 + Nta-3 = Ni(Nta)-
-	log_k	12.79
-	delta_h	-10.0416	kJ
-	-gamma	0	0
+	log_k 12.79
+	delta_h -10.0416 kJ
+	-gamma 0 0
 		#                  Id:	5409681
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
-Ni+2 + 2Nta-3 = Ni(Nta)2-4
-	log_k	16.96
-	delta_h	-32.6352	kJ
-	-gamma	0	0
+		#        log K source:	NIST46.2
+		#      Delta H source:	NIST46.2
+		#T and ionic strength:	
+Ni+2 + 2 Nta-3 = Ni(Nta)2-4
+	log_k 16.96
+	delta_h -32.6352 kJ
+	-gamma 0 0
 		#                  Id:	5409682
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
+		#        log K source:	NIST46.2
+		#      Delta H source:	NIST46.2
+		#T and ionic strength:	
 Ni+2 + Nta-3 + H2O = NiOH(Nta)-2 + H+
-	log_k	1.5
-	delta_h	15.0624	kJ
-	-gamma	0	0
+	log_k 1.5
+	delta_h 15.0624 kJ
+	-gamma 0 0
 		#                  Id:	5409683
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
+		#        log K source:	NIST46.2
+		#      Delta H source:	NIST46.2
+		#T and ionic strength:	
 Co+2 + Nta-3 = Co(Nta)-
-	log_k	11.6667
-	delta_h	-0.4	kJ
-	-gamma	0	0
+	log_k 11.6667
+	delta_h -0.4 kJ
+	-gamma 0 0
 		#                  Id:	2009681
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	NIST46.4                      
+		#        log K source:	NIST46.4
+		#      Delta H source:	NIST46.4
 		#T and ionic strength:	 0.10 25.0
-Co+2 + 2Nta-3 = Co(Nta)2-4
-	log_k	14.9734
-	delta_h	-20	kJ
-	-gamma	0	0
+Co+2 + 2 Nta-3 = Co(Nta)2-4
+	log_k 14.9734
+	delta_h -20 kJ
+	-gamma 0 0
 		#                  Id:	2009682
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	NIST46.4                      
+		#        log K source:	NIST46.4
+		#      Delta H source:	NIST46.4
 		#T and ionic strength:	 0.10 25.0
 Co+2 + Nta-3 + H2O = CoOH(Nta)-2 + H+
-	log_k	0.4378
-	delta_h	45.6	kJ
-	-gamma	0	0
+	log_k 0.4378
+	delta_h 45.6 kJ
+	-gamma 0 0
 		#                  Id:	2009683
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	NIST46.4                      
+		#        log K source:	NIST46.4
+		#      Delta H source:	NIST46.4
 		#T and ionic strength:	 0.10 25.0
 Fe+2 + Nta-3 = Fe(Nta)-
-	log_k	10.19
-	delta_h	0	kJ
-	-gamma	0	0
+	log_k 10.19
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	2809681
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
-Fe+2 + 2Nta-3 = Fe(Nta)2-4
-	log_k	12.62
-	delta_h	0	kJ
-	-gamma	0	0
+		#        log K source:	NIST46.2
+		#      Delta H source:	NIST46.2
+		#T and ionic strength:	
+Fe+2 + 2 Nta-3 = Fe(Nta)2-4
+	log_k 12.62
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	2809682
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
+		#        log K source:	NIST46.2
+		#      Delta H source:	NIST46.2
+		#T and ionic strength:	
 Fe+2 + Nta-3 + H+ = FeH(Nta)
-	log_k	12.29
-	delta_h	0	kJ
-	-gamma	0	0
+	log_k 12.29
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	2809683
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
+		#        log K source:	NIST46.2
+		#      Delta H source:	NIST46.2
+		#T and ionic strength:	
 Fe+2 + Nta-3 + H2O = FeOH(Nta)-2 + H+
-	log_k	-1.06
-	delta_h	0	kJ
-	-gamma	0	0
+	log_k -1.06
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	2809684
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
+		#        log K source:	NIST46.2
+		#      Delta H source:	NIST46.2
+		#T and ionic strength:	
 Fe+3 + Nta-3 = Fe(Nta)
-	log_k	17.8
-	delta_h	13.3888	kJ
-	-gamma	0	0
+	log_k 17.8
+	delta_h 13.3888 kJ
+	-gamma 0 0
 		#                  Id:	2819681
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
-Fe+3 + 2Nta-3 = Fe(Nta)2-3
-	log_k	25.9
-	delta_h	0	kJ
-	-gamma	0	0
+		#        log K source:	NIST46.2
+		#      Delta H source:	NIST46.2
+		#T and ionic strength:	
+Fe+3 + 2 Nta-3 = Fe(Nta)2-3
+	log_k 25.9
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	2819682
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
+		#        log K source:	NIST46.2
+		#      Delta H source:	NIST46.2
+		#T and ionic strength:	
 Fe+3 + Nta-3 + H2O = FeOH(Nta)- + H+
-	log_k	13.23
-	delta_h	0	kJ
-	-gamma	0	0
+	log_k 13.23
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	2819683
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
+		#        log K source:	NIST46.2
+		#      Delta H source:	NIST46.2
+		#T and ionic strength:	
 Mn+2 + Nta-3 = Mn(Nta)-
-	log_k	8.573
-	delta_h	5.8576	kJ
-	-gamma	0	0
+	log_k 8.573
+	delta_h 5.8576 kJ
+	-gamma 0 0
 		#                  Id:	4709681
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
-Mn+2 + 2Nta-3 = Mn(Nta)2-4
-	log_k	11.58
-	delta_h	-17.1544	kJ
-	-gamma	0	0
+		#        log K source:	NIST46.2
+		#      Delta H source:	NIST46.2
+		#T and ionic strength:	
+Mn+2 + 2 Nta-3 = Mn(Nta)2-4
+	log_k 11.58
+	delta_h -17.1544 kJ
+	-gamma 0 0
 		#                  Id:	4709682
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
-Cr(OH)2+ + Nta-3 + 2H+ = Cr(Nta) + 2H2O
-	log_k	21.2
-	delta_h	0	kJ
-	-gamma	0	0
+		#        log K source:	NIST46.2
+		#      Delta H source:	NIST46.2
+		#T and ionic strength:	
+Cr(OH)2+ + Nta-3 + 2 H+ = Cr(Nta) + 2 H2O
+	log_k 21.2
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	2119681
-		#        log K source:	SCD2.62                       
-		#      Delta H source:	SCD2.62                       
-		#T and ionic strength:	          
-Cr(OH)2+ + 2Nta-3 + 2H+ = Cr(Nta)2-3 + 2H2O
-	log_k	29.5
-	delta_h	0	kJ
-	-gamma	0	0
+		#        log K source:	SCD2.62
+		#      Delta H source:	SCD2.62
+		#T and ionic strength:	
+Cr(OH)2+ + 2 Nta-3 + 2 H+ = Cr(Nta)2-3 + 2 H2O
+	log_k 29.5
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	2119682
-		#        log K source:	SCD2.62                       
-		#      Delta H source:	SCD2.62                       
-		#T and ionic strength:	          
-MoO4-2 + 2H+ + Nta-3 = MoO3(Nta)-3 + H2O
-	log_k	19.5434
-	delta_h	-69	kJ
-	-gamma	0	0
+		#        log K source:	SCD2.62
+		#      Delta H source:	SCD2.62
+		#T and ionic strength:	
+MoO4-2 + 2 H+ + Nta-3 = MoO3(Nta)-3 + H2O
+	log_k 19.5434
+	delta_h -69 kJ
+	-gamma 0 0
 		#                  Id:	4809681
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	NIST46.4                      
+		#        log K source:	NIST46.4
+		#      Delta H source:	NIST46.4
 		#T and ionic strength:	 0.10 25.0
-MoO4-2 + 3H+ + Nta-3 = MoO3H(Nta)-2 + H2O
-	log_k	23.3954
-	delta_h	-71	kJ
-	-gamma	0	0
+MoO4-2 + 3 H+ + Nta-3 = MoO3H(Nta)-2 + H2O
+	log_k 23.3954
+	delta_h -71 kJ
+	-gamma 0 0
 		#                  Id:	4809682
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	NIST46.4                      
+		#        log K source:	NIST46.4
+		#      Delta H source:	NIST46.4
 		#T and ionic strength:	 1.00 25.0
-MoO4-2 + 4H+ + Nta-3 = MoO3H2(Nta)- + H2O
-	log_k	25.3534
-	delta_h	-71	kJ
-	-gamma	0	0
+MoO4-2 + 4 H+ + Nta-3 = MoO3H2(Nta)- + H2O
+	log_k 25.3534
+	delta_h -71 kJ
+	-gamma 0 0
 		#                  Id:	4809683
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	NIST46.4                      
+		#        log K source:	NIST46.4
+		#      Delta H source:	NIST46.4
 		#T and ionic strength:	 1.00 25.0
 Be+2 + Nta-3 = Be(Nta)-
-	log_k	9.0767
-	delta_h	25	kJ
-	-gamma	0	0
+	log_k 9.0767
+	delta_h 25 kJ
+	-gamma 0 0
 		#                  Id:	1109681
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	NIST46.4                      
+		#        log K source:	NIST46.4
+		#      Delta H source:	NIST46.4
 		#T and ionic strength:	 0.10 25.0
 Mg+2 + Nta-3 = Mg(Nta)-
-	log_k	6.5
-	delta_h	17.9912	kJ
-	-gamma	0	0
+	log_k 6.5
+	delta_h 17.9912 kJ
+	-gamma 0 0
 		#                  Id:	4609681
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
+		#        log K source:	NIST46.2
+		#      Delta H source:	NIST46.2
+		#T and ionic strength:	
 Ca+2 + Nta-3 = Ca(Nta)-
-	log_k	7.608
-	delta_h	-5.6902	kJ
-	-gamma	0	0
+	log_k 7.608
+	delta_h -5.6902 kJ
+	-gamma 0 0
 		#                  Id:	1509681
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
-Ca+2 + 2Nta-3 = Ca(Nta)2-4
-	log_k	8.81
-	delta_h	-32.6352	kJ
-	-gamma	0	0
+		#        log K source:	NIST46.2
+		#      Delta H source:	NIST46.2
+		#T and ionic strength:	
+Ca+2 + 2 Nta-3 = Ca(Nta)2-4
+	log_k 8.81
+	delta_h -32.6352 kJ
+	-gamma 0 0
 		#                  Id:	1509682
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
+		#        log K source:	NIST46.2
+		#      Delta H source:	NIST46.2
+		#T and ionic strength:	
 Sr+2 + Nta-3 = Sr(Nta)-
-	log_k	6.2767
-	delta_h	-2.2	kJ
-	-gamma	0	0
+	log_k 6.2767
+	delta_h -2.2 kJ
+	-gamma 0 0
 		#                  Id:	8009681
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	NIST46.4                      
+		#        log K source:	NIST46.4
+		#      Delta H source:	NIST46.4
 		#T and ionic strength:	 0.10 25.0
 Ba+2 + Nta-3 = Ba(Nta)-
-	log_k	5.875
-	delta_h	-6.025	kJ
-	-gamma	0	0
+	log_k 5.875
+	delta_h -6.025 kJ
+	-gamma 0 0
 		#                  Id:	1009681
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
+		#        log K source:	NIST46.2
+		#      Delta H source:	NIST46.2
+		#T and ionic strength:	
 H+ + Edta-4 = H(Edta)-3
-	log_k	10.948
-	delta_h	-23.4304	kJ
-	-gamma	0	0
+	log_k 10.948
+	delta_h -23.4304 kJ
+	-gamma 0 0
 		#                  Id:	3309691
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
-2H+ + Edta-4 = H2(Edta)-2
-	log_k	17.221
-	delta_h	-41.0032	kJ
-	-gamma	0	0
+		#        log K source:	NIST46.2
+		#      Delta H source:	NIST46.2
+		#T and ionic strength:	
+2 H+ + Edta-4 = H2(Edta)-2
+	log_k 17.221
+	delta_h -41.0032 kJ
+	-gamma 0 0
 		#                  Id:	3309692
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
-3H+ + Edta-4 = H3(Edta)-
-	log_k	20.34
-	delta_h	-35.564	kJ
-	-gamma	0	0
+		#        log K source:	NIST46.2
+		#      Delta H source:	NIST46.2
+		#T and ionic strength:	
+3 H+ + Edta-4 = H3(Edta)-
+	log_k 20.34
+	delta_h -35.564 kJ
+	-gamma 0 0
 		#                  Id:	3309693
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
-4H+ + Edta-4 = H4(Edta)
-	log_k	22.5
-	delta_h	-34.3088	kJ
-	-gamma	0	0
+		#        log K source:	NIST46.2
+		#      Delta H source:	NIST46.2
+		#T and ionic strength:	
+4 H+ + Edta-4 = H4(Edta)
+	log_k 22.5
+	delta_h -34.3088 kJ
+	-gamma 0 0
 		#                  Id:	3309694
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
-5H+ + Edta-4 = H5(Edta)+
-	log_k	24
-	delta_h	-32.2168	kJ
-	-gamma	0	0
+		#        log K source:	NIST46.2
+		#      Delta H source:	NIST46.2
+		#T and ionic strength:	
+5 H+ + Edta-4 = H5(Edta)+
+	log_k 24
+	delta_h -32.2168 kJ
+	-gamma 0 0
 		#                  Id:	3309695
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
-Sn(OH)2 + 2H+ + Edta-4 = Sn(Edta)-2 + 2H2O
-	log_k	27.026
-	delta_h	0	kJ
-	-gamma	0	0
+		#        log K source:	NIST46.2
+		#      Delta H source:	NIST46.2
+		#T and ionic strength:	
+Sn(OH)2 + 2 H+ + Edta-4 = Sn(Edta)-2 + 2 H2O
+	log_k 27.026
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	7909691
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	NIST46.2                      
+		#        log K source:	NIST46.4
+		#      Delta H source:	NIST46.2
 		#T and ionic strength:	 1.00 20.0
-Sn(OH)2 + 3H+ + Edta-4 = SnH(Edta)- + 2H2O
-	log_k	29.934
-	delta_h	0	kJ
-	-gamma	0	0
+Sn(OH)2 + 3 H+ + Edta-4 = SnH(Edta)- + 2 H2O
+	log_k 29.934
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	7909692
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	NIST46.2                      
+		#        log K source:	NIST46.4
+		#      Delta H source:	NIST46.2
 		#T and ionic strength:	 1.00 20.0
-Sn(OH)2 + 4H+ + Edta-4 = SnH2(Edta) + 2H2O
-	log_k	31.638
-	delta_h	0	kJ
-	-gamma	0	0
+Sn(OH)2 + 4 H+ + Edta-4 = SnH2(Edta) + 2 H2O
+	log_k 31.638
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	7909693
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	NIST46.2                      
+		#        log K source:	NIST46.4
+		#      Delta H source:	NIST46.2
 		#T and ionic strength:	 1.00 20.0
 Pb+2 + Edta-4 = Pb(Edta)-2
-	log_k	19.8
-	delta_h	-54.8104	kJ
-	-gamma	0	0
+	log_k 19.8
+	delta_h -54.8104 kJ
+	-gamma 0 0
 		#                  Id:	6009691
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
+		#        log K source:	NIST46.2
+		#      Delta H source:	NIST46.2
+		#T and ionic strength:	
 Pb+2 + Edta-4 + H+ = PbH(Edta)-
-	log_k	23
-	delta_h	0	kJ
-	-gamma	0	0
+	log_k 23
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	6009692
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
-Pb+2 + Edta-4 + 2H+ = PbH2(Edta)
-	log_k	24.9
-	delta_h	0	kJ
-	-gamma	0	0
+		#        log K source:	NIST46.2
+		#      Delta H source:	NIST46.2
+		#T and ionic strength:	
+Pb+2 + Edta-4 + 2 H+ = PbH2(Edta)
+	log_k 24.9
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	6009693
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
+		#        log K source:	NIST46.2
+		#      Delta H source:	NIST46.2
+		#T and ionic strength:	
 Al+3 + Edta-4 = Al(Edta)-
-	log_k	19.1
-	delta_h	52.7184	kJ
-	-gamma	0	0
+	log_k 19.1
+	delta_h 52.7184 kJ
+	-gamma 0 0
 		#                  Id:	309690
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
+		#        log K source:	NIST46.2
+		#      Delta H source:	NIST46.2
+		#T and ionic strength:	
 Al+3 + Edta-4 + H+ = AlH(Edta)
-	log_k	21.8
-	delta_h	36.4008	kJ
-	-gamma	0	0
+	log_k 21.8
+	delta_h 36.4008 kJ
+	-gamma 0 0
 		#                  Id:	309691
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
+		#        log K source:	NIST46.2
+		#      Delta H source:	NIST46.2
+		#T and ionic strength:	
 Al+3 + Edta-4 + H2O = AlOH(Edta)-2 + H+
-	log_k	12.8
-	delta_h	73.6384	kJ
-	-gamma	0	0
+	log_k 12.8
+	delta_h 73.6384 kJ
+	-gamma 0 0
 		#                  Id:	309692
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
+		#        log K source:	NIST46.2
+		#      Delta H source:	NIST46.2
+		#T and ionic strength:	
 Tl+ + Edta-4 = Tl(Edta)-3
-	log_k	7.27
-	delta_h	-43.5136	kJ
-	-gamma	0	0
+	log_k 7.27
+	delta_h -43.5136 kJ
+	-gamma 0 0
 		#                  Id:	8709691
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
+		#        log K source:	NIST46.2
+		#      Delta H source:	NIST46.2
+		#T and ionic strength:	
 Tl+ + Edta-4 + H+ = TlH(Edta)-2
-	log_k	13.68
-	delta_h	0	kJ
-	-gamma	0	0
+	log_k 13.68
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	8709692
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
+		#        log K source:	NIST46.2
+		#      Delta H source:	NIST46.2
+		#T and ionic strength:	
 Zn+2 + Edta-4 = Zn(Edta)-2
-	log_k	18
-	delta_h	-19.2464	kJ
-	-gamma	0	0
+	log_k 18
+	delta_h -19.2464 kJ
+	-gamma 0 0
 		#                  Id:	9509691
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
+		#        log K source:	NIST46.2
+		#      Delta H source:	NIST46.2
+		#T and ionic strength:	
 Zn+2 + Edta-4 + H+ = ZnH(Edta)-
-	log_k	21.4
-	delta_h	-28.4512	kJ
-	-gamma	0	0
+	log_k 21.4
+	delta_h -28.4512 kJ
+	-gamma 0 0
 		#                  Id:	9509692
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
+		#        log K source:	NIST46.2
+		#      Delta H source:	NIST46.2
+		#T and ionic strength:	
 Zn+2 + Edta-4 + H2O = ZnOH(Edta)-3 + H+
-	log_k	5.8
-	delta_h	0	kJ
-	-gamma	0	0
+	log_k 5.8
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	9509693
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
+		#        log K source:	NIST46.2
+		#      Delta H source:	NIST46.2
+		#T and ionic strength:	
 Cd+2 + Edta-4 = Cd(Edta)-2
-	log_k	18.2
-	delta_h	-38.0744	kJ
-	-gamma	0	0
+	log_k 18.2
+	delta_h -38.0744 kJ
+	-gamma 0 0
 		#                  Id:	1609691
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
+		#        log K source:	NIST46.2
+		#      Delta H source:	NIST46.2
+		#T and ionic strength:	
 Cd+2 + Edta-4 + H+ = CdH(Edta)-
-	log_k	21.5
-	delta_h	-39.748	kJ
-	-gamma	0	0
+	log_k 21.5
+	delta_h -39.748 kJ
+	-gamma 0 0
 		#                  Id:	1609692
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
-Hg(OH)2 + Edta-4 + 2H+ = Hg(Edta)-2 + 2H2O
-	log_k	29.3
-	delta_h	-125.102	kJ
-	-gamma	0	0
+		#        log K source:	NIST46.2
+		#      Delta H source:	NIST46.2
+		#T and ionic strength:	
+Hg(OH)2 + Edta-4 + 2 H+ = Hg(Edta)-2 + 2 H2O
+	log_k 29.3
+	delta_h -125.102 kJ
+	-gamma 0 0
 		#                  Id:	3619691
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
-Hg(OH)2 + Edta-4 + 3H+ = HgH(Edta)- + 2H2O
-	log_k	32.9
-	delta_h	-128.449	kJ
-	-gamma	0	0
+		#        log K source:	NIST46.2
+		#      Delta H source:	NIST46.2
+		#T and ionic strength:	
+Hg(OH)2 + Edta-4 + 3 H+ = HgH(Edta)- + 2 H2O
+	log_k 32.9
+	delta_h -128.449 kJ
+	-gamma 0 0
 		#                  Id:	3619692
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
+		#        log K source:	NIST46.2
+		#      Delta H source:	NIST46.2
+		#T and ionic strength:	
 Cu+2 + Edta-4 = Cu(Edta)-2
-	log_k	20.5
-	delta_h	-34.7272	kJ
-	-gamma	0	0
+	log_k 20.5
+	delta_h -34.7272 kJ
+	-gamma 0 0
 		#                  Id:	2319691
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
+		#        log K source:	NIST46.2
+		#      Delta H source:	NIST46.2
+		#T and ionic strength:	
 Cu+2 + Edta-4 + H+ = CuH(Edta)-
-	log_k	24
-	delta_h	-43.0952	kJ
-	-gamma	0	0
+	log_k 24
+	delta_h -43.0952 kJ
+	-gamma 0 0
 		#                  Id:	2319692
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
-Cu+2 + Edta-4 + 2H+ = CuH2(Edta)
-	log_k	26.2
-	delta_h	0	kJ
-	-gamma	0	0
+		#        log K source:	NIST46.2
+		#      Delta H source:	NIST46.2
+		#T and ionic strength:	
+Cu+2 + Edta-4 + 2 H+ = CuH2(Edta)
+	log_k 26.2
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	2319693
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
+		#        log K source:	NIST46.2
+		#      Delta H source:	NIST46.2
+		#T and ionic strength:	
 Cu+2 + Edta-4 + H2O = CuOH(Edta)-3 + H+
-	log_k	8.5
-	delta_h	0	kJ
-	-gamma	0	0
+	log_k 8.5
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	2319694
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
+		#        log K source:	NIST46.2
+		#      Delta H source:	NIST46.2
+		#T and ionic strength:	
 Ag+ + Edta-4 = Ag(Edta)-3
-	log_k	8.08
-	delta_h	-31.38	kJ
-	-gamma	0	0
+	log_k 8.08
+	delta_h -31.38 kJ
+	-gamma 0 0
 		#                  Id:	209691
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
+		#        log K source:	NIST46.2
+		#      Delta H source:	NIST46.2
+		#T and ionic strength:	
 Ag+ + Edta-4 + H+ = AgH(Edta)-2
-	log_k	15.21
-	delta_h	0	kJ
-	-gamma	0	0
+	log_k 15.21
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	209693
-		#        log K source:	SCD2.62                       
-		#      Delta H source:	SCD2.62                       
-		#T and ionic strength:	          
+		#        log K source:	SCD2.62
+		#      Delta H source:	SCD2.62
+		#T and ionic strength:	
 Ni+2 + Edta-4 = Ni(Edta)-2
-	log_k	20.1
-	delta_h	-30.9616	kJ
-	-gamma	0	0
+	log_k 20.1
+	delta_h -30.9616 kJ
+	-gamma 0 0
 		#                  Id:	5409691
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
+		#        log K source:	NIST46.2
+		#      Delta H source:	NIST46.2
+		#T and ionic strength:	
 Ni+2 + Edta-4 + H+ = NiH(Edta)-
-	log_k	23.6
-	delta_h	-38.4928	kJ
-	-gamma	0	0
+	log_k 23.6
+	delta_h -38.4928 kJ
+	-gamma 0 0
 		#                  Id:	5409692
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
+		#        log K source:	NIST46.2
+		#      Delta H source:	NIST46.2
+		#T and ionic strength:	
 Ni+2 + Edta-4 + H2O = NiOH(Edta)-3 + H+
-	log_k	7.6
-	delta_h	0	kJ
-	-gamma	0	0
+	log_k 7.6
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	5409693
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
+		#        log K source:	NIST46.2
+		#      Delta H source:	NIST46.2
+		#T and ionic strength:	
 Co+2 + Edta-4 = Co(Edta)-2
-	log_k	18.1657
-	delta_h	-15	kJ
-	-gamma	0	0
+	log_k 18.1657
+	delta_h -15 kJ
+	-gamma 0 0
 		#                  Id:	2009691
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	NIST46.4                      
+		#        log K source:	NIST46.4
+		#      Delta H source:	NIST46.4
 		#T and ionic strength:	 0.10 25.0
 Co+2 + Edta-4 + H+ = CoH(Edta)-
-	log_k	21.5946
-	delta_h	-22.9	kJ
-	-gamma	0	0
+	log_k 21.5946
+	delta_h -22.9 kJ
+	-gamma 0 0
 		#                  Id:	2009692
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	NIST46.4                      
+		#        log K source:	NIST46.4
+		#      Delta H source:	NIST46.4
 		#T and ionic strength:	 0.10 25.0
-Co+2 + Edta-4 + 2H+ = CoH2(Edta)
-	log_k	23.4986
-	delta_h	0	kJ
-	-gamma	0	0
+Co+2 + Edta-4 + 2 H+ = CoH2(Edta)
+	log_k 23.4986
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	2009693
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	NIST46.2                      
+		#        log K source:	NIST46.4
+		#      Delta H source:	NIST46.2
 		#T and ionic strength:	 1.00 25.0
 Co+3 + Edta-4 = Co(Edta)-
-	log_k	43.9735
-	delta_h	0	kJ
-	-gamma	0	0
+	log_k 43.9735
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	2019691
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	NIST46.2                      
+		#        log K source:	NIST46.4
+		#      Delta H source:	NIST46.2
 		#T and ionic strength:	 0.10 25.0
 Co+3 + Edta-4 + H+ = CoH(Edta)
-	log_k	47.168
-	delta_h	0	kJ
-	-gamma	0	0
+	log_k 47.168
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	2019692
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	NIST46.2                      
+		#        log K source:	NIST46.4
+		#      Delta H source:	NIST46.2
 		#T and ionic strength:	 0.10 20.0
 Fe+2 + Edta-4 = Fe(Edta)-2
-	log_k	16
-	delta_h	-16.736	kJ
-	-gamma	0	0
+	log_k 16
+	delta_h -16.736 kJ
+	-gamma 0 0
 		#                  Id:	2809690
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
+		#        log K source:	NIST46.2
+		#      Delta H source:	NIST46.2
+		#T and ionic strength:	
 Fe+2 + Edta-4 + H+ = FeH(Edta)-
-	log_k	19.06
-	delta_h	-27.6144	kJ
-	-gamma	0	0
+	log_k 19.06
+	delta_h -27.6144 kJ
+	-gamma 0 0
 		#                  Id:	2809691
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
+		#        log K source:	NIST46.2
+		#      Delta H source:	NIST46.2
+		#T and ionic strength:	
 Fe+2 + Edta-4 + H2O = FeOH(Edta)-3 + H+
-	log_k	6.5
-	delta_h	0	kJ
-	-gamma	0	0
+	log_k 6.5
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	2809692
-		#        log K source:	SCD2.62                       
-		#      Delta H source:	SCD2.62                       
-		#T and ionic strength:	          
-Fe+2 + Edta-4 + 2H2O = Fe(OH)2(Edta)-4 + 2H+
-	log_k	-4
-	delta_h	0	kJ
-	-gamma	0	0
+		#        log K source:	SCD2.62
+		#      Delta H source:	SCD2.62
+		#T and ionic strength:	
+Fe+2 + Edta-4 + 2 H2O = Fe(OH)2(Edta)-4 + 2 H+
+	log_k -4
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	2809693
-		#        log K source:	SCD2.62                       
-		#      Delta H source:	SCD2.62                       
-		#T and ionic strength:	          
+		#        log K source:	SCD2.62
+		#      Delta H source:	SCD2.62
+		#T and ionic strength:	
 Fe+3 + Edta-4 = Fe(Edta)-
-	log_k	27.7
-	delta_h	-11.2968	kJ
-	-gamma	0	0
+	log_k 27.7
+	delta_h -11.2968 kJ
+	-gamma 0 0
 		#                  Id:	2819690
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
+		#        log K source:	NIST46.2
+		#      Delta H source:	NIST46.2
+		#T and ionic strength:	
 Fe+3 + Edta-4 + H+ = FeH(Edta)
-	log_k	29.2
-	delta_h	-11.7152	kJ
-	-gamma	0	0
+	log_k 29.2
+	delta_h -11.7152 kJ
+	-gamma 0 0
 		#                  Id:	2819691
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
+		#        log K source:	NIST46.2
+		#      Delta H source:	NIST46.2
+		#T and ionic strength:	
 Fe+3 + Edta-4 + H2O = FeOH(Edta)-2 + H+
-	log_k	19.9
-	delta_h	0	kJ
-	-gamma	0	0
+	log_k 19.9
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	2819692
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
-Fe+3 + Edta-4 + 2H2O = Fe(OH)2(Edta)-3 + 2H+
-	log_k	9.85
-	delta_h	0	kJ
-	-gamma	0	0
+		#        log K source:	NIST46.2
+		#      Delta H source:	NIST46.2
+		#T and ionic strength:	
+Fe+3 + Edta-4 + 2 H2O = Fe(OH)2(Edta)-3 + 2 H+
+	log_k 9.85
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	2819693
-		#        log K source:	SCD2.62                       
-		#      Delta H source:	SCD2.62                       
-		#T and ionic strength:	          
+		#        log K source:	SCD2.62
+		#      Delta H source:	SCD2.62
+		#T and ionic strength:	
 Mn+2 + Edta-4 = Mn(Edta)-2
-	log_k	15.6
-	delta_h	-19.2464	kJ
-	-gamma	0	0
+	log_k 15.6
+	delta_h -19.2464 kJ
+	-gamma 0 0
 		#                  Id:	4709691
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
+		#        log K source:	NIST46.2
+		#      Delta H source:	NIST46.2
+		#T and ionic strength:	
 Mn+2 + Edta-4 + H+ = MnH(Edta)-
-	log_k	19.1
-	delta_h	-24.2672	kJ
-	-gamma	0	0
+	log_k 19.1
+	delta_h -24.2672 kJ
+	-gamma 0 0
 		#                  Id:	4709692
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
+		#        log K source:	NIST46.2
+		#      Delta H source:	NIST46.2
+		#T and ionic strength:	
 Cr+2 + Edta-4 = Cr(Edta)-2
-	log_k	15.3
-	delta_h	0	kJ
-	-gamma	0	0
+	log_k 15.3
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	2109691
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
+		#        log K source:	NIST46.2
+		#      Delta H source:	NIST46.2
+		#T and ionic strength:	
 Cr+2 + Edta-4 + H+ = CrH(Edta)-
-	log_k	19.1
-	delta_h	0	kJ
-	-gamma	0	0
+	log_k 19.1
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	2109692
-		#        log K source:	SCD2.62                       
-		#      Delta H source:	SCD2.62                       
-		#T and ionic strength:	          
-Cr(OH)2+ + Edta-4 + 2H+ = Cr(Edta)- + 2H2O
-	log_k	35.5
-	delta_h	0	kJ
-	-gamma	0	0
+		#        log K source:	SCD2.62
+		#      Delta H source:	SCD2.62
+		#T and ionic strength:	
+Cr(OH)2+ + Edta-4 + 2 H+ = Cr(Edta)- + 2 H2O
+	log_k 35.5
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	2119691
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
-Cr(OH)2+ + Edta-4 + 3H+ = CrH(Edta) + 2H2O
-	log_k	37.4
-	delta_h	0	kJ
-	-gamma	0	0
+		#        log K source:	NIST46.2
+		#      Delta H source:	NIST46.2
+		#T and ionic strength:	
+Cr(OH)2+ + Edta-4 + 3 H+ = CrH(Edta) + 2 H2O
+	log_k 37.4
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	2119692
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
+		#        log K source:	NIST46.2
+		#      Delta H source:	NIST46.2
+		#T and ionic strength:	
 Cr(OH)2+ + Edta-4 + H+ = CrOH(Edta)-2 + H2O
-	log_k	27.7
-	delta_h	0	kJ
-	-gamma	0	0
+	log_k 27.7
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	2119693
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
+		#        log K source:	NIST46.2
+		#      Delta H source:	NIST46.2
+		#T and ionic strength:	
 Be+2 + Edta-4 = Be(Edta)-2
-	log_k	11.4157
-	delta_h	41	kJ
-	-gamma	0	0
+	log_k 11.4157
+	delta_h 41 kJ
+	-gamma 0 0
 		#                  Id:	1109691
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	NIST46.4                      
+		#        log K source:	NIST46.4
+		#      Delta H source:	NIST46.4
 		#T and ionic strength:	 0.10 25.0
 Mg+2 + Edta-4 = Mg(Edta)-2
-	log_k	10.57
-	delta_h	13.8072	kJ
-	-gamma	0	0
+	log_k 10.57
+	delta_h 13.8072 kJ
+	-gamma 0 0
 		#                  Id:	4609690
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
+		#        log K source:	NIST46.2
+		#      Delta H source:	NIST46.2
+		#T and ionic strength:	
 Mg+2 + Edta-4 + H+ = MgH(Edta)-
-	log_k	14.97
-	delta_h	0	kJ
-	-gamma	0	0
+	log_k 14.97
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	4609691
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
+		#        log K source:	NIST46.2
+		#      Delta H source:	NIST46.2
+		#T and ionic strength:	
 Ca+2 + Edta-4 = Ca(Edta)-2
-	log_k	12.42
-	delta_h	-25.5224	kJ
-	-gamma	0	0
+	log_k 12.42
+	delta_h -25.5224 kJ
+	-gamma 0 0
 		#                  Id:	1509690
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
+		#        log K source:	NIST46.2
+		#      Delta H source:	NIST46.2
+		#T and ionic strength:	
 Ca+2 + Edta-4 + H+ = CaH(Edta)-
-	log_k	15.9
-	delta_h	0	kJ
-	-gamma	0	0
+	log_k 15.9
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	1509691
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
+		#        log K source:	NIST46.2
+		#      Delta H source:	NIST46.2
+		#T and ionic strength:	
 Sr+2 + Edta-4 = Sr(Edta)-2
-	log_k	10.4357
-	delta_h	-17	kJ
-	-gamma	0	0
+	log_k 10.4357
+	delta_h -17 kJ
+	-gamma 0 0
 		#                  Id:	8009691
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	NIST46.4                      
+		#        log K source:	NIST46.4
+		#      Delta H source:	NIST46.4
 		#T and ionic strength:	 0.10 25.0
 Sr+2 + Edta-4 + H+ = SrH(Edta)-
-	log_k	14.7946
-	delta_h	0	kJ
-	-gamma	0	0
+	log_k 14.7946
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	8009692
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	NIST46.2                      
+		#        log K source:	NIST46.4
+		#      Delta H source:	NIST46.2
 		#T and ionic strength:	 0.10 20.0
 Ba+2 + Edta-4 = Ba(Edta)-2
-	log_k	7.72
-	delta_h	-20.5016	kJ
-	-gamma	0	0
+	log_k 7.72
+	delta_h -20.5016 kJ
+	-gamma 0 0
 		#                  Id:	1009691
-		#        log K source:	SCD2.62                       
-		#      Delta H source:	SCD2.62                       
-		#T and ionic strength:	          
+		#        log K source:	SCD2.62
+		#      Delta H source:	SCD2.62
+		#T and ionic strength:	
 Na+ + Edta-4 = Na(Edta)-3
-	log_k	2.7
-	delta_h	-5.8576	kJ
-	-gamma	0	0
+	log_k 2.7
+	delta_h -5.8576 kJ
+	-gamma 0 0
 		#                  Id:	5009690
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
+		#        log K source:	NIST46.2
+		#      Delta H source:	NIST46.2
+		#T and ionic strength:	
 K+ + Edta-4 = K(Edta)-3
-	log_k	1.7
-	delta_h	0	kJ
-	-gamma	0	0
+	log_k 1.7
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	4109690
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
+		#        log K source:	NIST46.2
+		#      Delta H source:	NIST46.2
+		#T and ionic strength:	
 H+ + Propionate- = H(Propionate)
-	log_k	4.874
-	delta_h	0.66	kJ
-	-gamma	0	0
+	log_k 4.874
+	delta_h 0.66 kJ
+	-gamma 0 0
 		#                  Id:	3309711
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	NIST46.4                      
+		#        log K source:	NIST46.4
+		#      Delta H source:	NIST46.4
 		#T and ionic strength:	 0.00 25.0
 Pb+2 + Propionate- = Pb(Propionate)+
-	log_k	2.64
-	delta_h	0	kJ
-	-gamma	0	0
+	log_k 2.64
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	6009711
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	SCD2.62                       
+		#        log K source:	NIST46.4
+		#      Delta H source:	SCD2.62
 		#T and ionic strength:	 0.00 35.0
-Pb+2 + 2Propionate- = Pb(Propionate)2
-	log_k	3.1765
-	delta_h	0	kJ
-	-gamma	0	0
+Pb+2 + 2 Propionate- = Pb(Propionate)2
+	log_k 3.1765
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	6009712
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	SCD2.62                       
+		#        log K source:	NIST46.4
+		#      Delta H source:	SCD2.62
 		#T and ionic strength:	 2.00 25.0
 Zn+2 + Propionate- = Zn(Propionate)+
-	log_k	1.4389
-	delta_h	0	kJ
-	-gamma	0	0
+	log_k 1.4389
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	9509711
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	NIST46.2                      
+		#        log K source:	NIST46.4
+		#      Delta H source:	NIST46.2
 		#T and ionic strength:	 0.10 25.0
-Zn+2 + 2Propionate- = Zn(Propionate)2
-	log_k	1.842
-	delta_h	0	kJ
-	-gamma	0	0
+Zn+2 + 2 Propionate- = Zn(Propionate)2
+	log_k 1.842
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	9509712
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	NIST46.2                      
+		#        log K source:	NIST46.4
+		#      Delta H source:	NIST46.2
 		#T and ionic strength:	 1.00 25.0
 Cd+2 + Propionate- = Cd(Propionate)+
-	log_k	1.598
-	delta_h	0	kJ
-	-gamma	0	0
+	log_k 1.598
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	1609711
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	NIST46.2                      
+		#        log K source:	NIST46.4
+		#      Delta H source:	NIST46.2
 		#T and ionic strength:	 1.00 25.0
-Cd+2 + 2Propionate- = Cd(Propionate)2
-	log_k	2.472
-	delta_h	0	kJ
-	-gamma	0	0
+Cd+2 + 2 Propionate- = Cd(Propionate)2
+	log_k 2.472
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	1609712
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	NIST46.2                      
+		#        log K source:	NIST46.4
+		#      Delta H source:	NIST46.2
 		#T and ionic strength:	 1.00 25.0
-Hg(OH)2 + 2H+ + Propionate- = Hg(Propionate)+ + 2H2O
-	log_k	10.594
-	delta_h	0	kJ
-	-gamma	0	0
+Hg(OH)2 + 2 H+ + Propionate- = Hg(Propionate)+ + 2 H2O
+	log_k 10.594
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	3619711
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	NIST46.2                      
+		#        log K source:	NIST46.4
+		#      Delta H source:	NIST46.2
 		#T and ionic strength:	 0.00 25.0
 Cu+2 + Propionate- = Cu(Propionate)+
-	log_k	2.22
-	delta_h	4.1	kJ
-	-gamma	0	0
+	log_k 2.22
+	delta_h 4.1 kJ
+	-gamma 0 0
 		#                  Id:	2319711
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	NIST46.4                      
+		#        log K source:	NIST46.4
+		#      Delta H source:	NIST46.4
 		#T and ionic strength:	 0.00 25.0
-Cu+2 + 2Propionate- = Cu(Propionate)2
-	log_k	3.5
-	delta_h	0	kJ
-	-gamma	0	0
+Cu+2 + 2 Propionate- = Cu(Propionate)2
+	log_k 3.5
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	2319712
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	NIST46.2                      
+		#        log K source:	NIST46.4
+		#      Delta H source:	NIST46.2
 		#T and ionic strength:	 0.00 25.0
 Ni+2 + Propionate- = Ni(Propionate)+
-	log_k	0.908
-	delta_h	0	kJ
-	-gamma	0	0
+	log_k 0.908
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	5409711
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	SCD2.62                       
+		#        log K source:	NIST46.4
+		#      Delta H source:	SCD2.62
 		#T and ionic strength:	 1.00 25.0
 Co+2 + Propionate- = Co(Propionate)+
-	log_k	0.671
-	delta_h	4.6	kJ
-	-gamma	0	0
+	log_k 0.671
+	delta_h 4.6 kJ
+	-gamma 0 0
 		#                  Id:	2009711
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	NIST46.4                      
+		#        log K source:	NIST46.4
+		#      Delta H source:	NIST46.4
 		#T and ionic strength:	 2.00 25.0
-Co+2 + 2Propionate- = Co(Propionate)2
-	log_k	0.5565
-	delta_h	16	kJ
-	-gamma	0	0
+Co+2 + 2 Propionate- = Co(Propionate)2
+	log_k 0.5565
+	delta_h 16 kJ
+	-gamma 0 0
 		#                  Id:	2009712
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	NIST46.4                      
+		#        log K source:	NIST46.4
+		#      Delta H source:	NIST46.4
 		#T and ionic strength:	 2.00 25.0
 Fe+3 + Propionate- = Fe(Propionate)+2
-	log_k	4.012
-	delta_h	0	kJ
-	-gamma	0	0
+	log_k 4.012
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	2819711
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	NIST46.2                      
+		#        log K source:	NIST46.4
+		#      Delta H source:	NIST46.2
 		#T and ionic strength:	 1.00 20.0
-Cr(OH)2+ + 2H+ + Propionate- = Cr(Propionate)+2 + 2H2O
-	log_k	15.0773
-	delta_h	0	kJ
-	-gamma	0	0
+Cr(OH)2+ + 2 H+ + Propionate- = Cr(Propionate)+2 + 2 H2O
+	log_k 15.0773
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	2119711
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	SCD2.62                       
+		#        log K source:	NIST46.4
+		#      Delta H source:	SCD2.62
 		#T and ionic strength:	 0.50 25.0
-Cr(OH)2+ + 2H+ + 2Propionate- = Cr(Propionate)2+ + 2H2O
-	log_k	17.9563
-	delta_h	0	kJ
-	-gamma	0	0
+Cr(OH)2+ + 2 H+ + 2 Propionate- = Cr(Propionate)2+ + 2 H2O
+	log_k 17.9563
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	2119712
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	SCD2.62                       
+		#        log K source:	NIST46.4
+		#      Delta H source:	SCD2.62
 		#T and ionic strength:	 0.50 25.0
-Cr(OH)2+ + 2H+ + 3Propionate- = Cr(Propionate)3 + 2H2O
-	log_k	20.8858
-	delta_h	0	kJ
-	-gamma	0	0
+Cr(OH)2+ + 2 H+ + 3 Propionate- = Cr(Propionate)3 + 2 H2O
+	log_k 20.8858
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	2119713
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	SCD2.62                       
+		#        log K source:	NIST46.4
+		#      Delta H source:	SCD2.62
 		#T and ionic strength:	 0.50 25.0
 Mg+2 + Propionate- = Mg(Propionate)+
-	log_k	0.9689
-	delta_h	4.2677	kJ
-	-gamma	0	0
+	log_k 0.9689
+	delta_h 4.2677 kJ
+	-gamma 0 0
 		#                  Id:	4609710
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	SCD2.62                       
+		#        log K source:	NIST46.4
+		#      Delta H source:	SCD2.62
 		#T and ionic strength:	 0.10 25.0
 Ca+2 + Propionate- = Ca(Propionate)+
-	log_k	0.9289
-	delta_h	3.3472	kJ
-	-gamma	0	0
+	log_k 0.9289
+	delta_h 3.3472 kJ
+	-gamma 0 0
 		#                  Id:	1509710
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	SCD2.62                       
+		#        log K source:	NIST46.4
+		#      Delta H source:	SCD2.62
 		#T and ionic strength:	 0.10 25.0
 Sr+2 + Propionate- = Sr(Propionate)+
-	log_k	0.8589
-	delta_h	0	kJ
-	-gamma	0	0
+	log_k 0.8589
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	8009711
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	NIST46.2                      
+		#        log K source:	NIST46.4
+		#      Delta H source:	NIST46.2
 		#T and ionic strength:	 0.10 25.0
 Ba+2 + Propionate- = Ba(Propionate)+
-	log_k	0.7689
-	delta_h	0	kJ
-	-gamma	0	0
+	log_k 0.7689
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	1009711
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	SCD2.62                       
+		#        log K source:	NIST46.4
+		#      Delta H source:	SCD2.62
 		#T and ionic strength:	 0.10 25.0
-Ba+2 + 2Propionate- = Ba(Propionate)2
-	log_k	0.9834
-	delta_h	0	kJ
-	-gamma	0	0
+Ba+2 + 2 Propionate- = Ba(Propionate)2
+	log_k 0.9834
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	1009712
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	SCD2.62                       
+		#        log K source:	NIST46.4
+		#      Delta H source:	SCD2.62
 		#T and ionic strength:	 0.10 25.0
 H+ + Butyrate- = H(Butyrate)
-	log_k	4.819
-	delta_h	2.8	kJ
-	-gamma	0	0
+	log_k 4.819
+	delta_h 2.8 kJ
+	-gamma 0 0
 		#                  Id:	3309721
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	NIST46.4                      
+		#        log K source:	NIST46.4
+		#      Delta H source:	NIST46.4
 		#T and ionic strength:	 0.00 25.0
 Pb+2 + Butyrate- = Pb(Butyrate)+
-	log_k	2.101
-	delta_h	0	kJ
-	-gamma	0	0
+	log_k 2.101
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	6009721
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	SCD2.62                       
+		#        log K source:	NIST46.4
+		#      Delta H source:	SCD2.62
 		#T and ionic strength:	 2.00 25.0
 Zn+2 + Butyrate- = Zn(Butyrate)+
-	log_k	1.4289
-	delta_h	0	kJ
-	-gamma	0	0
+	log_k 1.4289
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	9509721
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	NIST46.2                      
+		#        log K source:	NIST46.4
+		#      Delta H source:	NIST46.2
 		#T and ionic strength:	 0.10 25.0
-Hg(OH)2 + 2H+ + Butyrate- = Hg(Butyrate)+ + 2H2O
-	log_k	10.3529
-	delta_h	0	kJ
-	-gamma	0	0
+Hg(OH)2 + 2 H+ + Butyrate- = Hg(Butyrate)+ + 2 H2O
+	log_k 10.3529
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	3619721
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	NIST46.2                      
+		#        log K source:	NIST46.4
+		#      Delta H source:	NIST46.2
 		#T and ionic strength:	 0.10 25.0
 Cu+2 + Butyrate- = Cu(Butyrate)+
-	log_k	2.14
-	delta_h	0	kJ
-	-gamma	0	0
+	log_k 2.14
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	2319721
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	NIST46.2                      
+		#        log K source:	NIST46.4
+		#      Delta H source:	NIST46.2
 		#T and ionic strength:	 0.00 25.0
 Ni+2 + Butyrate- = Ni(Butyrate)+
-	log_k	0.691
-	delta_h	0	kJ
-	-gamma	0	0
+	log_k 0.691
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	5409721
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	SCD2.62                       
+		#        log K source:	NIST46.4
+		#      Delta H source:	SCD2.62
 		#T and ionic strength:	 2.00 25.0
 Co+2 + Butyrate- = Co(Butyrate)+
-	log_k	0.591
-	delta_h	0	kJ
-	-gamma	0	0
+	log_k 0.591
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	2009721
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	NIST46.2                      
+		#        log K source:	NIST46.4
+		#      Delta H source:	NIST46.2
 		#T and ionic strength:	 2.00 25.0
-Co+2 + 2Butyrate- = Co(Butyrate)2
-	log_k	0.7765
-	delta_h	0	kJ
-	-gamma	0	0
+Co+2 + 2 Butyrate- = Co(Butyrate)2
+	log_k 0.7765
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	2009722
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	NIST46.2                      
+		#        log K source:	NIST46.4
+		#      Delta H source:	NIST46.2
 		#T and ionic strength:	 2.00 25.0
 Mg+2 + Butyrate- = Mg(Butyrate)+
-	log_k	0.9589
-	delta_h	0	kJ
-	-gamma	0	0
+	log_k 0.9589
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	4609720
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	SCD2.62                       
+		#        log K source:	NIST46.4
+		#      Delta H source:	SCD2.62
 		#T and ionic strength:	 0.10 25.0
 Ca+2 + Butyrate- = Ca(Butyrate)+
-	log_k	0.9389
-	delta_h	3.3472	kJ
-	-gamma	0	0
+	log_k 0.9389
+	delta_h 3.3472 kJ
+	-gamma 0 0
 		#                  Id:	1509720
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	SCD2.62                       
+		#        log K source:	NIST46.4
+		#      Delta H source:	SCD2.62
 		#T and ionic strength:	 0.10 25.0
 Sr+2 + Butyrate- = Sr(Butyrate)+
-	log_k	0.7889
-	delta_h	0	kJ
-	-gamma	0	0
+	log_k 0.7889
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	8009721
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	NIST46.2                      
+		#        log K source:	NIST46.4
+		#      Delta H source:	NIST46.2
 		#T and ionic strength:	 0.10 25.0
 Ba+2 + Butyrate- = Ba(Butyrate)+
-	log_k	0.7389
-	delta_h	0	kJ
-	-gamma	0	0
+	log_k 0.7389
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	1009721
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	SCD2.62                       
+		#        log K source:	NIST46.4
+		#      Delta H source:	SCD2.62
 		#T and ionic strength:	 0.10 25.0
-Ba+2 + 2Butyrate- = Ba(Butyrate)2
-	log_k	0.88
-	delta_h	0	kJ
-	-gamma	0	0
+Ba+2 + 2 Butyrate- = Ba(Butyrate)2
+	log_k 0.88
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	1009722
-		#        log K source:	SCD2.62                       
-		#      Delta H source:	SCD2.62                       
-		#T and ionic strength:	          
+		#        log K source:	SCD2.62
+		#      Delta H source:	SCD2.62
+		#T and ionic strength:	
 H+ + Isobutyrate- = H(Isobutyrate)
-	log_k	4.849
-	delta_h	3.2217	kJ
-	-gamma	0	0
+	log_k 4.849
+	delta_h 3.2217 kJ
+	-gamma 0 0
 		#                  Id:	3309731
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
+		#        log K source:	NIST46.2
+		#      Delta H source:	NIST46.2
+		#T and ionic strength:	
 Zn+2 + Isobutyrate- = Zn(Isobutyrate)+
-	log_k	1.44
-	delta_h	0	kJ
-	-gamma	0	0
+	log_k 1.44
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	9509731
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
+		#        log K source:	NIST46.2
+		#      Delta H source:	NIST46.2
+		#T and ionic strength:	
 Cu+2 + Isobutyrate- = Cu(Isobutyrate)+
-	log_k	2.17
-	delta_h	0	kJ
-	-gamma	0	0
+	log_k 2.17
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	2319731
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
-Cu+2 + 2Isobutyrate- = Cu(Isobutyrate)2
-	log_k	3.3
-	delta_h	0	kJ
-	-gamma	0	0
+		#        log K source:	NIST46.2
+		#      Delta H source:	NIST46.2
+		#T and ionic strength:	
+Cu+2 + 2 Isobutyrate- = Cu(Isobutyrate)2
+	log_k 3.3
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	2319732
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
+		#        log K source:	NIST46.2
+		#      Delta H source:	NIST46.2
+		#T and ionic strength:	
 Fe+3 + Isobutyrate- = Fe(Isobutyrate)+2
-	log_k	4.2
-	delta_h	0	kJ
-	-gamma	0	0
+	log_k 4.2
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	2819731
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
+		#        log K source:	NIST46.2
+		#      Delta H source:	NIST46.2
+		#T and ionic strength:	
 Ca+2 + Isobutyrate- = Ca(Isobutyrate)+
-	log_k	0.51
-	delta_h	0	kJ
-	-gamma	0	0
+	log_k 0.51
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	1509731
-		#        log K source:	SCD2.62                       
-		#      Delta H source:	SCD2.62                       
-		#T and ionic strength:	          
+		#        log K source:	SCD2.62
+		#      Delta H source:	SCD2.62
+		#T and ionic strength:	
 H+ + Two_picoline = H(Two_picoline)+
-	log_k	5.95
-	delta_h	-25.5224	kJ
-	-gamma	0	0
+	log_k 5.95
+	delta_h -25.5224 kJ
+	-gamma 0 0
 		#                  Id:	3309801
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
+		#        log K source:	NIST46.2
+		#      Delta H source:	NIST46.2
+		#T and ionic strength:	
 Cu+2 + Two_picoline = Cu(Two_picoline)+2
-	log_k	1.3
-	delta_h	0	kJ
-	-gamma	0	0
+	log_k 1.3
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	2319801
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
-Cu+2 + 2Two_picoline = Cu(Two_picoline)2+2
-	log_k	2.8
-	delta_h	0	kJ
-	-gamma	0	0
+		#        log K source:	NIST46.2
+		#      Delta H source:	NIST46.2
+		#T and ionic strength:	
+Cu+2 + 2 Two_picoline = Cu(Two_picoline)2+2
+	log_k 2.8
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	2319802
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
+		#        log K source:	NIST46.2
+		#      Delta H source:	NIST46.2
+		#T and ionic strength:	
 Cu+ + Two_picoline = Cu(Two_picoline)+
-	log_k	5.4
-	delta_h	0	kJ
-	-gamma	0	0
+	log_k 5.4
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	2309801
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
-Cu+ + 2Two_picoline = Cu(Two_picoline)2+
-	log_k	7.65
-	delta_h	0	kJ
-	-gamma	0	0
+		#        log K source:	NIST46.2
+		#      Delta H source:	NIST46.2
+		#T and ionic strength:	
+Cu+ + 2 Two_picoline = Cu(Two_picoline)2+
+	log_k 7.65
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	2309802
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
-Cu+ + 3Two_picoline = Cu(Two_picoline)3+
-	log_k	8.5
-	delta_h	0	kJ
-	-gamma	0	0
+		#        log K source:	NIST46.2
+		#      Delta H source:	NIST46.2
+		#T and ionic strength:	
+Cu+ + 3 Two_picoline = Cu(Two_picoline)3+
+	log_k 8.5
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	2309803
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
+		#        log K source:	NIST46.2
+		#      Delta H source:	NIST46.2
+		#T and ionic strength:	
 Ag+ + Two_picoline = Ag(Two_picoline)+
-	log_k	2.32
-	delta_h	-24.2672	kJ
-	-gamma	0	0
+	log_k 2.32
+	delta_h -24.2672 kJ
+	-gamma 0 0
 		#                  Id:	209801
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
-Ag+ + 2Two_picoline = Ag(Two_picoline)2+
-	log_k	4.68
-	delta_h	-42.6768	kJ
-	-gamma	0	0
+		#        log K source:	NIST46.2
+		#      Delta H source:	NIST46.2
+		#T and ionic strength:	
+Ag+ + 2 Two_picoline = Ag(Two_picoline)2+
+	log_k 4.68
+	delta_h -42.6768 kJ
+	-gamma 0 0
 		#                  Id:	209802
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
+		#        log K source:	NIST46.2
+		#      Delta H source:	NIST46.2
+		#T and ionic strength:	
 Ni+2 + Two_picoline = Ni(Two_picoline)+2
-	log_k	0.4
-	delta_h	0	kJ
-	-gamma	0	0
+	log_k 0.4
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	5409801
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
+		#        log K source:	NIST46.2
+		#      Delta H source:	NIST46.2
+		#T and ionic strength:	
 H+ + Three_picoline = H(Three_picoline)+
-	log_k	5.7
-	delta_h	-23.8488	kJ
-	-gamma	0	0
+	log_k 5.7
+	delta_h -23.8488 kJ
+	-gamma 0 0
 		#                  Id:	3309811
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
+		#        log K source:	NIST46.2
+		#      Delta H source:	NIST46.2
+		#T and ionic strength:	
 Zn+2 + Three_picoline = Zn(Three_picoline)+2
-	log_k	1
-	delta_h	0	kJ
-	-gamma	0	0
+	log_k 1
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	9509811
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
-Zn+2 + 2Three_picoline = Zn(Three_picoline)2+2
-	log_k	2.1
-	delta_h	0	kJ
-	-gamma	0	0
+		#        log K source:	NIST46.2
+		#      Delta H source:	NIST46.2
+		#T and ionic strength:	
+Zn+2 + 2 Three_picoline = Zn(Three_picoline)2+2
+	log_k 2.1
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	9509812
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
-Zn+2 + 3Three_picoline = Zn(Three_picoline)3+2
-	log_k	2.6
-	delta_h	0	kJ
-	-gamma	0	0
+		#        log K source:	NIST46.2
+		#      Delta H source:	NIST46.2
+		#T and ionic strength:	
+Zn+2 + 3 Three_picoline = Zn(Three_picoline)3+2
+	log_k 2.6
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	9509813
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
-Zn+2 + 4Three_picoline = Zn(Three_picoline)4+2
-	log_k	3.7
-	delta_h	0	kJ
-	-gamma	0	0
+		#        log K source:	NIST46.2
+		#      Delta H source:	NIST46.2
+		#T and ionic strength:	
+Zn+2 + 4 Three_picoline = Zn(Three_picoline)4+2
+	log_k 3.7
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	9509814
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
+		#        log K source:	NIST46.2
+		#      Delta H source:	NIST46.2
+		#T and ionic strength:	
 Cd+2 + Three_picoline = Cd(Three_picoline)+2
-	log_k	1.42
-	delta_h	0	kJ
-	-gamma	0	0
+	log_k 1.42
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	1609811
-		#        log K source:	SCD2.62                       
-		#      Delta H source:	SCD2.62                       
-		#T and ionic strength:	          
-Cd+2 + 2Three_picoline = Cd(Three_picoline)2+2
-	log_k	2.27
-	delta_h	0	kJ
-	-gamma	0	0
+		#        log K source:	SCD2.62
+		#      Delta H source:	SCD2.62
+		#T and ionic strength:	
+Cd+2 + 2 Three_picoline = Cd(Three_picoline)2+2
+	log_k 2.27
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	1609812
-		#        log K source:	SCD2.62                       
-		#      Delta H source:	SCD2.62                       
-		#T and ionic strength:	          
-Cd+2 + 3Three_picoline = Cd(Three_picoline)3+2
-	log_k	3.6
-	delta_h	0	kJ
-	-gamma	0	0
+		#        log K source:	SCD2.62
+		#      Delta H source:	SCD2.62
+		#T and ionic strength:	
+Cd+2 + 3 Three_picoline = Cd(Three_picoline)3+2
+	log_k 3.6
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	1609813
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
-Cd+2 + 4Three_picoline = Cd(Three_picoline)4+2
-	log_k	4
-	delta_h	0	kJ
-	-gamma	0	0
+		#        log K source:	NIST46.2
+		#      Delta H source:	NIST46.2
+		#T and ionic strength:	
+Cd+2 + 4 Three_picoline = Cd(Three_picoline)4+2
+	log_k 4
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	1609814
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
+		#        log K source:	NIST46.2
+		#      Delta H source:	NIST46.2
+		#T and ionic strength:	
 Cu+ + Three_picoline = Cu(Three_picoline)+
-	log_k	5.6
-	delta_h	0	kJ
-	-gamma	0	0
+	log_k 5.6
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	2309811
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
-Cu+ + 2Three_picoline = Cu(Three_picoline)2+
-	log_k	7.78
-	delta_h	0	kJ
-	-gamma	0	0
+		#        log K source:	NIST46.2
+		#      Delta H source:	NIST46.2
+		#T and ionic strength:	
+Cu+ + 2 Three_picoline = Cu(Three_picoline)2+
+	log_k 7.78
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	2309812
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
-Cu+ + 3Three_picoline = Cu(Three_picoline)3+
-	log_k	8.6
-	delta_h	0	kJ
-	-gamma	0	0
+		#        log K source:	NIST46.2
+		#      Delta H source:	NIST46.2
+		#T and ionic strength:	
+Cu+ + 3 Three_picoline = Cu(Three_picoline)3+
+	log_k 8.6
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	2309813
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
-Cu+ + 4Three_picoline = Cu(Three_picoline)4+
-	log_k	9
-	delta_h	0	kJ
-	-gamma	0	0
+		#        log K source:	NIST46.2
+		#      Delta H source:	NIST46.2
+		#T and ionic strength:	
+Cu+ + 4 Three_picoline = Cu(Three_picoline)4+
+	log_k 9
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	2309814
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
+		#        log K source:	NIST46.2
+		#      Delta H source:	NIST46.2
+		#T and ionic strength:	
 Cu+2 + Three_picoline = Cu(Three_picoline)+2
-	log_k	2.77
-	delta_h	0	kJ
-	-gamma	0	0
+	log_k 2.77
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	2319811
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
-Cu+2 + 2Three_picoline = Cu(Three_picoline)2+2
-	log_k	4.8
-	delta_h	0	kJ
-	-gamma	0	0
+		#        log K source:	NIST46.2
+		#      Delta H source:	NIST46.2
+		#T and ionic strength:	
+Cu+2 + 2 Three_picoline = Cu(Three_picoline)2+2
+	log_k 4.8
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	2319812
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
-Cu+2 + 3Three_picoline = Cu(Three_picoline)3+2
-	log_k	6.3
-	delta_h	0	kJ
-	-gamma	0	0
+		#        log K source:	NIST46.2
+		#      Delta H source:	NIST46.2
+		#T and ionic strength:	
+Cu+2 + 3 Three_picoline = Cu(Three_picoline)3+2
+	log_k 6.3
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	2319813
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
-Cu+2 + 4Three_picoline = Cu(Three_picoline)4+2
-	log_k	7.2
-	delta_h	0	kJ
-	-gamma	0	0
+		#        log K source:	NIST46.2
+		#      Delta H source:	NIST46.2
+		#T and ionic strength:	
+Cu+2 + 4 Three_picoline = Cu(Three_picoline)4+2
+	log_k 7.2
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	2319814
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
+		#        log K source:	NIST46.2
+		#      Delta H source:	NIST46.2
+		#T and ionic strength:	
 Ag+ + Three_picoline = Ag(Three_picoline)+
-	log_k	2.2
-	delta_h	-21.7568	kJ
-	-gamma	0	0
+	log_k 2.2
+	delta_h -21.7568 kJ
+	-gamma 0 0
 		#                  Id:	209811
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
-Ag+ + 2Three_picoline = Ag(Three_picoline)2+
-	log_k	4.46
-	delta_h	-49.7896	kJ
-	-gamma	0	0
+		#        log K source:	NIST46.2
+		#      Delta H source:	NIST46.2
+		#T and ionic strength:	
+Ag+ + 2 Three_picoline = Ag(Three_picoline)2+
+	log_k 4.46
+	delta_h -49.7896 kJ
+	-gamma 0 0
 		#                  Id:	209812
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
+		#        log K source:	NIST46.2
+		#      Delta H source:	NIST46.2
+		#T and ionic strength:	
 Ni+2 + Three_picoline = Ni(Three_picoline)+2
-	log_k	1.87
-	delta_h	0	kJ
-	-gamma	0	0
+	log_k 1.87
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	5409811
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
-Ni+2 + 2Three_picoline = Ni(Three_picoline)2+2
-	log_k	3.3
-	delta_h	0	kJ
-	-gamma	0	0
+		#        log K source:	NIST46.2
+		#      Delta H source:	NIST46.2
+		#T and ionic strength:	
+Ni+2 + 2 Three_picoline = Ni(Three_picoline)2+2
+	log_k 3.3
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	5409812
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
-Ni+2 + 3Three_picoline = Ni(Three_picoline)3+2
-	log_k	4.1
-	delta_h	0	kJ
-	-gamma	0	0
+		#        log K source:	NIST46.2
+		#      Delta H source:	NIST46.2
+		#T and ionic strength:	
+Ni+2 + 3 Three_picoline = Ni(Three_picoline)3+2
+	log_k 4.1
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	5409813
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
-Ni+2 + 4Three_picoline = Ni(Three_picoline)4+2
-	log_k	4.6
-	delta_h	0	kJ
-	-gamma	0	0
+		#        log K source:	NIST46.2
+		#      Delta H source:	NIST46.2
+		#T and ionic strength:	
+Ni+2 + 4 Three_picoline = Ni(Three_picoline)4+2
+	log_k 4.6
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	5409814
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
+		#        log K source:	NIST46.2
+		#      Delta H source:	NIST46.2
+		#T and ionic strength:	
 Co+2 + Three_picoline = Co(Three_picoline)+2
-	log_k	1.4
-	delta_h	0	kJ
-	-gamma	0	0
+	log_k 1.4
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	2009811
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	NIST46.2                      
+		#        log K source:	NIST46.4
+		#      Delta H source:	NIST46.2
 		#T and ionic strength:	 0.50 25.0
-Co+2 + 2Three_picoline = Co(Three_picoline)2+2
-	log_k	2.2
-	delta_h	0	kJ
-	-gamma	0	0
+Co+2 + 2 Three_picoline = Co(Three_picoline)2+2
+	log_k 2.2
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	2009812
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	NIST46.2                      
+		#        log K source:	NIST46.4
+		#      Delta H source:	NIST46.2
 		#T and ionic strength:	 0.50 25.0
-Co+2 + 3Three_picoline = Co(Three_picoline)3+2
-	log_k	2.5
-	delta_h	0	kJ
-	-gamma	0	0
+Co+2 + 3 Three_picoline = Co(Three_picoline)3+2
+	log_k 2.5
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	2009813
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	NIST46.2                      
+		#        log K source:	NIST46.4
+		#      Delta H source:	NIST46.2
 		#T and ionic strength:	 0.50 25.0
 H+ + Four_picoline = H(Four_picoline)+
-	log_k	6.03
-	delta_h	-25.3132	kJ
-	-gamma	0	0
+	log_k 6.03
+	delta_h -25.3132 kJ
+	-gamma 0 0
 		#                  Id:	3309821
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
+		#        log K source:	NIST46.2
+		#      Delta H source:	NIST46.2
+		#T and ionic strength:	
 Zn+2 + Four_picoline = Zn(Four_picoline)+2
-	log_k	1.4
-	delta_h	0	kJ
-	-gamma	0	0
+	log_k 1.4
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	9509821
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
-Zn+2 + 2Four_picoline = Zn(Four_picoline)2+2
-	log_k	2.11
-	delta_h	0	kJ
-	-gamma	0	0
+		#        log K source:	NIST46.2
+		#      Delta H source:	NIST46.2
+		#T and ionic strength:	
+Zn+2 + 2 Four_picoline = Zn(Four_picoline)2+2
+	log_k 2.11
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	9509822
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
-Zn+2 + 3Four_picoline = Zn(Four_picoline)3+2
-	log_k	2.85
-	delta_h	0	kJ
-	-gamma	0	0
+		#        log K source:	NIST46.2
+		#      Delta H source:	NIST46.2
+		#T and ionic strength:	
+Zn+2 + 3 Four_picoline = Zn(Four_picoline)3+2
+	log_k 2.85
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	9509823
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
+		#        log K source:	NIST46.2
+		#      Delta H source:	NIST46.2
+		#T and ionic strength:	
 Cd+2 + Four_picoline = Cd(Four_picoline)+2
-	log_k	1.59
-	delta_h	0	kJ
-	-gamma	0	0
+	log_k 1.59
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	1609821
-		#        log K source:	SCD2.62                       
-		#      Delta H source:	SCD2.62                       
-		#T and ionic strength:	          
-Cd+2 + 2Four_picoline = Cd(Four_picoline)2+2
-	log_k	2.4
-	delta_h	0	kJ
-	-gamma	0	0
+		#        log K source:	SCD2.62
+		#      Delta H source:	SCD2.62
+		#T and ionic strength:	
+Cd+2 + 2 Four_picoline = Cd(Four_picoline)2+2
+	log_k 2.4
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	1609822
-		#        log K source:	SCD2.62                       
-		#      Delta H source:	SCD2.62                       
-		#T and ionic strength:	          
-Cd+2 + 3Four_picoline = Cd(Four_picoline)3+2
-	log_k	3.18
-	delta_h	0	kJ
-	-gamma	0	0
+		#        log K source:	SCD2.62
+		#      Delta H source:	SCD2.62
+		#T and ionic strength:	
+Cd+2 + 3 Four_picoline = Cd(Four_picoline)3+2
+	log_k 3.18
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	1609823
-		#        log K source:	SCD2.62                       
-		#      Delta H source:	SCD2.62                       
-		#T and ionic strength:	          
-Cd+2 + 4Four_picoline = Cd(Four_picoline)4+2
-	log_k	4
-	delta_h	0	kJ
-	-gamma	0	0
+		#        log K source:	SCD2.62
+		#      Delta H source:	SCD2.62
+		#T and ionic strength:	
+Cd+2 + 4 Four_picoline = Cd(Four_picoline)4+2
+	log_k 4
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	1609824
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
+		#        log K source:	NIST46.2
+		#      Delta H source:	NIST46.2
+		#T and ionic strength:	
 Cu+ + Four_picoline = Cu(Four_picoline)+
-	log_k	5.65
-	delta_h	0	kJ
-	-gamma	0	0
+	log_k 5.65
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	2309821
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
-Cu+ + 2Four_picoline = Cu(Four_picoline)2+
-	log_k	8.2
-	delta_h	0	kJ
-	-gamma	0	0
+		#        log K source:	NIST46.2
+		#      Delta H source:	NIST46.2
+		#T and ionic strength:	
+Cu+ + 2 Four_picoline = Cu(Four_picoline)2+
+	log_k 8.2
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	2309822
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
-Cu+ + 3Four_picoline = Cu(Four_picoline)3+
-	log_k	8.8
-	delta_h	0	kJ
-	-gamma	0	0
+		#        log K source:	NIST46.2
+		#      Delta H source:	NIST46.2
+		#T and ionic strength:	
+Cu+ + 3 Four_picoline = Cu(Four_picoline)3+
+	log_k 8.8
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	2309823
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
-Cu+ + 4Four_picoline = Cu(Four_picoline)4+
-	log_k	9.2
-	delta_h	0	kJ
-	-gamma	0	0
+		#        log K source:	NIST46.2
+		#      Delta H source:	NIST46.2
+		#T and ionic strength:	
+Cu+ + 4 Four_picoline = Cu(Four_picoline)4+
+	log_k 9.2
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	2309824
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
+		#        log K source:	NIST46.2
+		#      Delta H source:	NIST46.2
+		#T and ionic strength:	
 Cu+2 + Four_picoline = Cu(Four_picoline)+2
-	log_k	2.88
-	delta_h	0	kJ
-	-gamma	0	0
+	log_k 2.88
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	2319821
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
-Cu+2 + 2Four_picoline = Cu(Four_picoline)2+2
-	log_k	5.16
-	delta_h	0	kJ
-	-gamma	0	0
+		#        log K source:	NIST46.2
+		#      Delta H source:	NIST46.2
+		#T and ionic strength:	
+Cu+2 + 2 Four_picoline = Cu(Four_picoline)2+2
+	log_k 5.16
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	2319822
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
-Cu+2 + 3Four_picoline = Cu(Four_picoline)3+2
-	log_k	6.77
-	delta_h	0	kJ
-	-gamma	0	0
+		#        log K source:	NIST46.2
+		#      Delta H source:	NIST46.2
+		#T and ionic strength:	
+Cu+2 + 3 Four_picoline = Cu(Four_picoline)3+2
+	log_k 6.77
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	2319823
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
-Cu+2 + 4Four_picoline = Cu(Four_picoline)4+2
-	log_k	8.08
-	delta_h	0	kJ
-	-gamma	0	0
+		#        log K source:	NIST46.2
+		#      Delta H source:	NIST46.2
+		#T and ionic strength:	
+Cu+2 + 4 Four_picoline = Cu(Four_picoline)4+2
+	log_k 8.08
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	2319824
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
-Cu+2 + 5Four_picoline = Cu(Four_picoline)5+2
-	log_k	8.3
-	delta_h	0	kJ
-	-gamma	0	0
+		#        log K source:	NIST46.2
+		#      Delta H source:	NIST46.2
+		#T and ionic strength:	
+Cu+2 + 5 Four_picoline = Cu(Four_picoline)5+2
+	log_k 8.3
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	2319825
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
+		#        log K source:	NIST46.2
+		#      Delta H source:	NIST46.2
+		#T and ionic strength:	
 Ag+ + Four_picoline = Ag(Four_picoline)+
-	log_k	2.03
-	delta_h	-25.5224	kJ
-	-gamma	0	0
+	log_k 2.03
+	delta_h -25.5224 kJ
+	-gamma 0 0
 		#                  Id:	209821
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
-Ag+ + 2Four_picoline = Ag(Four_picoline)2+
-	log_k	4.39
-	delta_h	-53.5552	kJ
-	-gamma	0	0
+		#        log K source:	NIST46.2
+		#      Delta H source:	NIST46.2
+		#T and ionic strength:	
+Ag+ + 2 Four_picoline = Ag(Four_picoline)2+
+	log_k 4.39
+	delta_h -53.5552 kJ
+	-gamma 0 0
 		#                  Id:	209822
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
+		#        log K source:	NIST46.2
+		#      Delta H source:	NIST46.2
+		#T and ionic strength:	
 Ni+2 + Four_picoline = Ni(Four_picoline)+2
-	log_k	2.11
-	delta_h	0	kJ
-	-gamma	0	0
+	log_k 2.11
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	5409821
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
-Ni+2 + 2Four_picoline = Ni(Four_picoline)2+2
-	log_k	3.59
-	delta_h	0	kJ
-	-gamma	0	0
+		#        log K source:	NIST46.2
+		#      Delta H source:	NIST46.2
+		#T and ionic strength:	
+Ni+2 + 2 Four_picoline = Ni(Four_picoline)2+2
+	log_k 3.59
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	5409822
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
-Ni+2 + 3Four_picoline = Ni(Four_picoline)3+2
-	log_k	4.34
-	delta_h	0	kJ
-	-gamma	0	0
+		#        log K source:	NIST46.2
+		#      Delta H source:	NIST46.2
+		#T and ionic strength:	
+Ni+2 + 3 Four_picoline = Ni(Four_picoline)3+2
+	log_k 4.34
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	5409823
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
-Ni+2 + 4Four_picoline = Ni(Four_picoline)4+2
-	log_k	4.7
-	delta_h	0	kJ
-	-gamma	0	0
+		#        log K source:	NIST46.2
+		#      Delta H source:	NIST46.2
+		#T and ionic strength:	
+Ni+2 + 4 Four_picoline = Ni(Four_picoline)4+2
+	log_k 4.7
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	5409824
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
+		#        log K source:	NIST46.2
+		#      Delta H source:	NIST46.2
+		#T and ionic strength:	
 Co+2 + Four_picoline = Co(Four_picoline)+2
-	log_k	1.56
-	delta_h	0	kJ
-	-gamma	0	0
+	log_k 1.56
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	2009821
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	NIST46.2                      
+		#        log K source:	NIST46.4
+		#      Delta H source:	NIST46.2
 		#T and ionic strength:	 0.50 25.0
-Co+2 + 2Four_picoline = Co(Four_picoline)2+2
-	log_k	2.51
-	delta_h	0	kJ
-	-gamma	0	0
+Co+2 + 2 Four_picoline = Co(Four_picoline)2+2
+	log_k 2.51
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	2009822
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	NIST46.2                      
+		#        log K source:	NIST46.4
+		#      Delta H source:	NIST46.2
 		#T and ionic strength:	 0.50 25.0
-Co+2 + 3Four_picoline = Co(Four_picoline)3+2
-	log_k	2.94
-	delta_h	0	kJ
-	-gamma	0	0
+Co+2 + 3 Four_picoline = Co(Four_picoline)3+2
+	log_k 2.94
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	2009823
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	NIST46.2                      
+		#        log K source:	NIST46.4
+		#      Delta H source:	NIST46.2
 		#T and ionic strength:	 0.50 25.0
-Co+2 + 4Four_picoline = Co(Four_picoline)4+2
-	log_k	3.17
-	delta_h	0	kJ
-	-gamma	0	0
+Co+2 + 4 Four_picoline = Co(Four_picoline)4+2
+	log_k 3.17
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	2009824
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	NIST46.2                      
+		#        log K source:	NIST46.4
+		#      Delta H source:	NIST46.2
 		#T and ionic strength:	 0.50 25.0
 H+ + Formate- = H(Formate)
-	log_k	3.745
-	delta_h	0.1674	kJ
-	-gamma	0	0
+	log_k 3.745
+	delta_h 0.1674 kJ
+	-gamma 0 0
 		#                  Id:	3309831
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
+		#        log K source:	NIST46.2
+		#      Delta H source:	NIST46.2
+		#T and ionic strength:	
 Pb+2 + Formate- = Pb(Formate)+
-	log_k	2.2
-	delta_h	0	kJ
-	-gamma	0	0
+	log_k 2.2
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	6009831
-		#        log K source:	SCD2.62                       
-		#      Delta H source:	SCD2.62                       
-		#T and ionic strength:	          
+		#        log K source:	SCD2.62
+		#      Delta H source:	SCD2.62
+		#T and ionic strength:	
 Zn+2 + Formate- = Zn(Formate)+
-	log_k	1.44
-	delta_h	0	kJ
-	-gamma	0	0
+	log_k 1.44
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	9509831
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
+		#        log K source:	NIST46.2
+		#      Delta H source:	NIST46.2
+		#T and ionic strength:	
 Cd+2 + Formate- = Cd(Formate)+
-	log_k	1.7
-	delta_h	0	kJ
-	-gamma	0	0
+	log_k 1.7
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	1609831
-		#        log K source:	SCD2.62                       
-		#      Delta H source:	SCD2.62                       
-		#T and ionic strength:	          
-Hg(OH)2 + Formate- + 2H+ = Hg(Formate)+ + 2H2O
-	log_k	9.6
-	delta_h	0	kJ
-	-gamma	0	0
+		#        log K source:	SCD2.62
+		#      Delta H source:	SCD2.62
+		#T and ionic strength:	
+Hg(OH)2 + Formate- + 2 H+ = Hg(Formate)+ + 2 H2O
+	log_k 9.6
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	3619831
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
+		#        log K source:	NIST46.2
+		#      Delta H source:	NIST46.2
+		#T and ionic strength:	
 Cu+2 + Formate- = Cu(Formate)+
-	log_k	2
-	delta_h	0	kJ
-	-gamma	0	0
+	log_k 2
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	2319831
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
+		#        log K source:	NIST46.2
+		#      Delta H source:	NIST46.2
+		#T and ionic strength:	
 Ni+2 + Formate- = Ni(Formate)+
-	log_k	1.22
-	delta_h	0	kJ
-	-gamma	0	0
+	log_k 1.22
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	5409831
-		#        log K source:	SCD2.62                       
-		#      Delta H source:	SCD2.62                       
-		#T and ionic strength:	          
+		#        log K source:	SCD2.62
+		#      Delta H source:	SCD2.62
+		#T and ionic strength:	
 Co+2 + Formate- = Co(Formate)+
-	log_k	1.209
-	delta_h	0	kJ
-	-gamma	0	0
+	log_k 1.209
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	2009831
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	NIST46.2                      
+		#        log K source:	NIST46.4
+		#      Delta H source:	NIST46.2
 		#T and ionic strength:	 0.50 30.0
-Co+2 + 2Formate- = Co(Formate)2
-	log_k	1.1365
-	delta_h	0	kJ
-	-gamma	0	0
+Co+2 + 2 Formate- = Co(Formate)2
+	log_k 1.1365
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	2009832
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	NIST46.2                      
+		#        log K source:	NIST46.4
+		#      Delta H source:	NIST46.2
 		#T and ionic strength:	 2.00 25.0
 Cr+2 + Formate- = Cr(Formate)+
-	log_k	1.07
-	delta_h	0	kJ
-	-gamma	0	0
+	log_k 1.07
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	2109831
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
+		#        log K source:	NIST46.2
+		#      Delta H source:	NIST46.2
+		#T and ionic strength:	
 Mg+2 + Formate- = Mg(Formate)+
-	log_k	1.43
-	delta_h	0	kJ
-	-gamma	0	0
+	log_k 1.43
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	4609831
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
+		#        log K source:	NIST46.2
+		#      Delta H source:	NIST46.2
+		#T and ionic strength:	
 Ca+2 + Formate- = Ca(Formate)+
-	log_k	1.43
-	delta_h	4.184	kJ
-	-gamma	0	0
+	log_k 1.43
+	delta_h 4.184 kJ
+	-gamma 0 0
 		#                  Id:	1509831
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
+		#        log K source:	NIST46.2
+		#      Delta H source:	NIST46.2
+		#T and ionic strength:	
 Sr+2 + Formate- = Sr(Formate)+
-	log_k	1.39
-	delta_h	4	kJ
-	-gamma	0	0
+	log_k 1.39
+	delta_h 4 kJ
+	-gamma 0 0
 		#                  Id:	8009831
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	NIST46.4                      
+		#        log K source:	NIST46.4
+		#      Delta H source:	NIST46.4
 		#T and ionic strength:	 0.00 25.0
 Ba+2 + Formate- = Ba(Formate)+
-	log_k	1.38
-	delta_h	0	kJ
-	-gamma	0	0
+	log_k 1.38
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	1009831
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
+		#        log K source:	NIST46.2
+		#      Delta H source:	NIST46.2
+		#T and ionic strength:	
 H+ + Isovalerate- = H(Isovalerate)
-	log_k	4.781
-	delta_h	4.5606	kJ
-	-gamma	0	0
+	log_k 4.781
+	delta_h 4.5606 kJ
+	-gamma 0 0
 		#                  Id:	3309841
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
+		#        log K source:	NIST46.2
+		#      Delta H source:	NIST46.2
+		#T and ionic strength:	
 Zn+2 + Isovalerate- = Zn(Isovalerate)+
-	log_k	1.39
-	delta_h	0	kJ
-	-gamma	0	0
+	log_k 1.39
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	9509841
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
+		#        log K source:	NIST46.2
+		#      Delta H source:	NIST46.2
+		#T and ionic strength:	
 Cu+2 + Isovalerate- = Cu(Isovalerate)+
-	log_k	2.08
-	delta_h	0	kJ
-	-gamma	0	0
+	log_k 2.08
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	2319841
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
+		#        log K source:	NIST46.2
+		#      Delta H source:	NIST46.2
+		#T and ionic strength:	
 Ca+2 + Isovalerate- = Ca(Isovalerate)+
-	log_k	0.2
-	delta_h	0	kJ
-	-gamma	0	0
+	log_k 0.2
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	1509841
-		#        log K source:	SCD2.62                       
-		#      Delta H source:	SCD2.62                       
-		#T and ionic strength:	          
+		#        log K source:	SCD2.62
+		#      Delta H source:	SCD2.62
+		#T and ionic strength:	
 H+ + Valerate- = H(Valerate)
-	log_k	4.843
-	delta_h	2.887	kJ
-	-gamma	0	0
+	log_k 4.843
+	delta_h 2.887 kJ
+	-gamma 0 0
 		#                  Id:	3309851
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
+		#        log K source:	NIST46.2
+		#      Delta H source:	NIST46.2
+		#T and ionic strength:	
 Cu+2 + Valerate- = Cu(Valerate)+
-	log_k	2.12
-	delta_h	0	kJ
-	-gamma	0	0
+	log_k 2.12
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	2319851
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
+		#        log K source:	NIST46.2
+		#      Delta H source:	NIST46.2
+		#T and ionic strength:	
 Ca+2 + Valerate- = Ca(Valerate)+
-	log_k	0.3
-	delta_h	0	kJ
-	-gamma	0	0
+	log_k 0.3
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	1509851
-		#        log K source:	SCD2.62                       
-		#      Delta H source:	SCD2.62                       
-		#T and ionic strength:	          
+		#        log K source:	SCD2.62
+		#      Delta H source:	SCD2.62
+		#T and ionic strength:	
 Ba+2 + Valerate- = Ba(Valerate)+
-	log_k	-0.2
-	delta_h	0	kJ
-	-gamma	0	0
+	log_k -0.2
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	1009851
-		#        log K source:	SCD2.62                       
-		#      Delta H source:	SCD2.62                       
-		#T and ionic strength:	          
+		#        log K source:	SCD2.62
+		#      Delta H source:	SCD2.62
+		#T and ionic strength:	
 H+ + Acetate- = H(Acetate)
-	log_k	4.757
-	delta_h	0.41	kJ
-	-gamma	0	0
+	log_k 4.757
+	delta_h 0.41 kJ
+	-gamma 0 0
 		#                  Id:	3309921
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	NIST46.4                      
+		#        log K source:	NIST46.4
+		#      Delta H source:	NIST46.4
 		#T and ionic strength:	 0.00 25.0
-Sn(OH)2 + 2H+ + Acetate- = Sn(Acetate)+ + 2H2O
-	log_k	10.0213
-	delta_h	0	kJ
-	-gamma	0	0
+Sn(OH)2 + 2 H+ + Acetate- = Sn(Acetate)+ + 2 H2O
+	log_k 10.0213
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	7909921
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	NIST46.2                      
+		#        log K source:	NIST46.4
+		#      Delta H source:	NIST46.2
 		#T and ionic strength:	 3.00 25.0
-Sn(OH)2 + 2H+ + 2Acetate- = Sn(Acetate)2 + 2H2O
-	log_k	12.32
-	delta_h	0	kJ
-	-gamma	0	0
+Sn(OH)2 + 2 H+ + 2 Acetate- = Sn(Acetate)2 + 2 H2O
+	log_k 12.32
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	7909922
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	NIST46.2                      
+		#        log K source:	NIST46.4
+		#      Delta H source:	NIST46.2
 		#T and ionic strength:	 3.00 25.0
-Sn(OH)2 + 2H+ + 3Acetate- = Sn(Acetate)3- + 2H2O
-	log_k	13.55
-	delta_h	0	kJ
-	-gamma	0	0
+Sn(OH)2 + 2 H+ + 3 Acetate- = Sn(Acetate)3- + 2 H2O
+	log_k 13.55
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	7909923
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	NIST46.2                      
+		#        log K source:	NIST46.4
+		#      Delta H source:	NIST46.2
 		#T and ionic strength:	 3.00 25.0
 Pb+2 + Acetate- = Pb(Acetate)+
-	log_k	2.68
-	delta_h	-0.4	kJ
-	-gamma	0	0
+	log_k 2.68
+	delta_h -0.4 kJ
+	-gamma 0 0
 		#                  Id:	6009921
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	NIST46.4                      
+		#        log K source:	NIST46.4
+		#      Delta H source:	NIST46.4
 		#T and ionic strength:	 0.00 25.0
-Pb+2 + 2Acetate- = Pb(Acetate)2
-	log_k	4.08
-	delta_h	-0.8	kJ
-	-gamma	0	0
+Pb+2 + 2 Acetate- = Pb(Acetate)2
+	log_k 4.08
+	delta_h -0.8 kJ
+	-gamma 0 0
 		#                  Id:	6009922
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	NIST46.4                      
+		#        log K source:	NIST46.4
+		#      Delta H source:	NIST46.4
 		#T and ionic strength:	 0.00 25.0
 Tl+ + Acetate- = Tl(Acetate)
-	log_k	-0.11
-	delta_h	0	kJ
-	-gamma	0	0
+	log_k -0.11
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	8709921
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	NIST46.2                      
+		#        log K source:	NIST46.4
+		#      Delta H source:	NIST46.2
 		#T and ionic strength:	 0.00 25.0
 Zn+2 + Acetate- = Zn(Acetate)+
-	log_k	1.58
-	delta_h	8.3	kJ
-	-gamma	0	0
+	log_k 1.58
+	delta_h 8.3 kJ
+	-gamma 0 0
 		#                  Id:	9509921
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	NIST46.4                      
+		#        log K source:	NIST46.4
+		#      Delta H source:	NIST46.4
 		#T and ionic strength:	 0.00 25.0
-Zn+2 + 2Acetate- = Zn(Acetate)2
-	log_k	2.6434
-	delta_h	22	kJ
-	-gamma	0	0
+Zn+2 + 2 Acetate- = Zn(Acetate)2
+	log_k 2.6434
+	delta_h 22 kJ
+	-gamma 0 0
 		#                  Id:	9509922
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	NIST46.4                      
+		#        log K source:	NIST46.4
+		#      Delta H source:	NIST46.4
 		#T and ionic strength:	 0.10 25.0
 Cd+2 + Acetate- = Cd(Acetate)+
-	log_k	1.93
-	delta_h	9.6	kJ
-	-gamma	0	0
+	log_k 1.93
+	delta_h 9.6 kJ
+	-gamma 0 0
 		#                  Id:	1609921
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	NIST46.4                      
+		#        log K source:	NIST46.4
+		#      Delta H source:	NIST46.4
 		#T and ionic strength:	 0.00 25.0
-Cd+2 + 2Acetate- = Cd(Acetate)2
-	log_k	2.86
-	delta_h	15	kJ
-	-gamma	0	0
+Cd+2 + 2 Acetate- = Cd(Acetate)2
+	log_k 2.86
+	delta_h 15 kJ
+	-gamma 0 0
 		#                  Id:	1609922
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	NIST46.4                      
+		#        log K source:	NIST46.4
+		#      Delta H source:	NIST46.4
 		#T and ionic strength:	 0.00 25.0
-Hg(OH)2 + 2H+ + Acetate- = Hg(Acetate)+ + 2H2O
-	log_k	10.494
-	delta_h	0	kJ
-	-gamma	0	0
+Hg(OH)2 + 2 H+ + Acetate- = Hg(Acetate)+ + 2 H2O
+	log_k 10.494
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	3619920
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	NIST46.2                      
+		#        log K source:	NIST46.4
+		#      Delta H source:	NIST46.2
 		#T and ionic strength:	 0.00 25.0
-Hg(OH)2 + 2H+ + 2Acetate- = Hg(Acetate)2 + 2H2O
-	log_k	13.83
-	delta_h	0	kJ
-	-gamma	0	0
+Hg(OH)2 + 2 H+ + 2 Acetate- = Hg(Acetate)2 + 2 H2O
+	log_k 13.83
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	3619921
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	SCD2.62                       
+		#        log K source:	NIST46.4
+		#      Delta H source:	SCD2.62
 		#T and ionic strength:	 3.00 25.0
 Cu+2 + Acetate- = Cu(Acetate)+
-	log_k	2.21
-	delta_h	7.1	kJ
-	-gamma	0	0
+	log_k 2.21
+	delta_h 7.1 kJ
+	-gamma 0 0
 		#                  Id:	2319921
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	NIST46.4                      
+		#        log K source:	NIST46.4
+		#      Delta H source:	NIST46.4
 		#T and ionic strength:	 0.00 25.0
-Cu+2 + 2Acetate- = Cu(Acetate)2
-	log_k	3.4
-	delta_h	12	kJ
-	-gamma	0	0
+Cu+2 + 2 Acetate- = Cu(Acetate)2
+	log_k 3.4
+	delta_h 12 kJ
+	-gamma 0 0
 		#                  Id:	2319922
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	NIST46.4                      
+		#        log K source:	NIST46.4
+		#      Delta H source:	NIST46.4
 		#T and ionic strength:	 0.00 25.0
-Cu+2 + 3Acetate- = Cu(Acetate)3-
-	log_k	3.9434
-	delta_h	6.2	kJ
-	-gamma	0	0
+Cu+2 + 3 Acetate- = Cu(Acetate)3-
+	log_k 3.9434
+	delta_h 6.2 kJ
+	-gamma 0 0
 		#                  Id:	2319923
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	NIST46.4                      
+		#        log K source:	NIST46.4
+		#      Delta H source:	NIST46.4
 		#T and ionic strength:	 0.10 25.0
 Ag+ + Acetate- = Ag(Acetate)
-	log_k	0.73
-	delta_h	3	kJ
-	-gamma	0	0
+	log_k 0.73
+	delta_h 3 kJ
+	-gamma 0 0
 		#                  Id:	209921
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	NIST46.4                      
+		#        log K source:	NIST46.4
+		#      Delta H source:	NIST46.4
 		#T and ionic strength:	 0.00 25.0
-Ag+ + 2Acetate- = Ag(Acetate)2-
-	log_k	0.64
-	delta_h	3	kJ
-	-gamma	0	0
+Ag+ + 2 Acetate- = Ag(Acetate)2-
+	log_k 0.64
+	delta_h 3 kJ
+	-gamma 0 0
 		#                  Id:	209922
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	NIST46.4                      
+		#        log K source:	NIST46.4
+		#      Delta H source:	NIST46.4
 		#T and ionic strength:	 0.00 25.0
 Ni+2 + Acetate- = Ni(Acetate)+
-	log_k	1.37
-	delta_h	8.7	kJ
-	-gamma	0	0
+	log_k 1.37
+	delta_h 8.7 kJ
+	-gamma 0 0
 		#                  Id:	5409921
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	NIST46.4                      
+		#        log K source:	NIST46.4
+		#      Delta H source:	NIST46.4
 		#T and ionic strength:	 0.00 25.0
-Ni+2 + 2Acetate- = Ni(Acetate)2
-	log_k	2.1
-	delta_h	10	kJ
-	-gamma	0	0
+Ni+2 + 2 Acetate- = Ni(Acetate)2
+	log_k 2.1
+	delta_h 10 kJ
+	-gamma 0 0
 		#                  Id:	5409922
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	NIST46.4                      
+		#        log K source:	NIST46.4
+		#      Delta H source:	NIST46.4
 		#T and ionic strength:	 0.00 25.0
 Co+2 + Acetate- = Co(Acetate)+
-	log_k	1.38
-	delta_h	0	kJ
-	-gamma	0	0
+	log_k 1.38
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	2009921
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	NIST46.2                      
+		#        log K source:	NIST46.4
+		#      Delta H source:	NIST46.2
 		#T and ionic strength:	 0.00 25.0
-Co+2 + 2Acetate- = Co(Acetate)2
-	log_k	0.7565
-	delta_h	0	kJ
-	-gamma	0	0
+Co+2 + 2 Acetate- = Co(Acetate)2
+	log_k 0.7565
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	2009922
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	NIST46.2                      
+		#        log K source:	NIST46.4
+		#      Delta H source:	NIST46.2
 		#T and ionic strength:	 2.00 25.0
 Fe+2 + Acetate- = Fe(Acetate)+
-	log_k	1.4
-	delta_h	0	kJ
-	-gamma	0	0
+	log_k 1.4
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	2809920
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	NIST46.2                      
+		#        log K source:	NIST46.4
+		#      Delta H source:	NIST46.2
 		#T and ionic strength:	 0.00 25.0
 Fe+3 + Acetate- = Fe(Acetate)+2
-	log_k	4.0234
-	delta_h	0	kJ
-	-gamma	0	0
+	log_k 4.0234
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	2819920
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	NIST46.2                      
+		#        log K source:	NIST46.4
+		#      Delta H source:	NIST46.2
 		#T and ionic strength:	 0.10 20.0
-Fe+3 + 2Acetate- = Fe(Acetate)2+
-	log_k	7.5723
-	delta_h	0	kJ
-	-gamma	0	0
+Fe+3 + 2 Acetate- = Fe(Acetate)2+
+	log_k 7.5723
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	2819921
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	NIST46.2                      
+		#        log K source:	NIST46.4
+		#      Delta H source:	NIST46.2
 		#T and ionic strength:	 0.10 20.0
-Fe+3 + 3Acetate- = Fe(Acetate)3
-	log_k	9.5867
-	delta_h	0	kJ
-	-gamma	0	0
+Fe+3 + 3 Acetate- = Fe(Acetate)3
+	log_k 9.5867
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	2819922
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	NIST46.2                      
+		#        log K source:	NIST46.4
+		#      Delta H source:	NIST46.2
 		#T and ionic strength:	 0.10 20.0
 Mn+2 + Acetate- = Mn(Acetate)+
-	log_k	1.4
-	delta_h	0	kJ
-	-gamma	0	0
+	log_k 1.4
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	4709920
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	NIST46.2                      
+		#        log K source:	NIST46.4
+		#      Delta H source:	NIST46.2
 		#T and ionic strength:	 0.00 25.0
 Cr+2 + Acetate- = Cr(Acetate)+
-	log_k	1.8
-	delta_h	0	kJ
-	-gamma	0	0
+	log_k 1.8
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	2109921
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	NIST46.2                      
+		#        log K source:	NIST46.4
+		#      Delta H source:	NIST46.2
 		#T and ionic strength:	 0.00 25.0
-Cr+2 + 2Acetate- = Cr(Acetate)2
-	log_k	2.92
-	delta_h	0	kJ
-	-gamma	0	0
+Cr+2 + 2 Acetate- = Cr(Acetate)2
+	log_k 2.92
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	2109922
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	NIST46.2                      
+		#        log K source:	NIST46.4
+		#      Delta H source:	NIST46.2
 		#T and ionic strength:	 0.00 25.0
-Cr(OH)2+ + 2H+ + Acetate- = Cr(Acetate)+2 + 2H2O
-	log_k	15.0073
-	delta_h	-125.62	kJ
-	-gamma	0	0
+Cr(OH)2+ + 2 H+ + Acetate- = Cr(Acetate)+2 + 2 H2O
+	log_k 15.0073
+	delta_h -125.62 kJ
+	-gamma 0 0
 		#                  Id:	2119921
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	NIST46.4                      
+		#        log K source:	NIST46.4
+		#      Delta H source:	NIST46.4
 		#T and ionic strength:	 0.50 25.0
-Cr(OH)2+ + 2H+ + 2Acetate- = Cr(Acetate)2+ + 2H2O
-	log_k	17.9963
-	delta_h	-117.62	kJ
-	-gamma	0	0
+Cr(OH)2+ + 2 H+ + 2 Acetate- = Cr(Acetate)2+ + 2 H2O
+	log_k 17.9963
+	delta_h -117.62 kJ
+	-gamma 0 0
 		#                  Id:	2119922
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	NIST46.4                      
+		#        log K source:	NIST46.4
+		#      Delta H source:	NIST46.4
 		#T and ionic strength:	 0.50 25.0
-Cr(OH)2+ + 2H+ + 3Acetate- = Cr(Acetate)3 + 2H2O
-	log_k	20.7858
-	delta_h	-96.62	kJ
-	-gamma	0	0
+Cr(OH)2+ + 2 H+ + 3 Acetate- = Cr(Acetate)3 + 2 H2O
+	log_k 20.7858
+	delta_h -96.62 kJ
+	-gamma 0 0
 		#                  Id:	2119923
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	NIST46.4                      
+		#        log K source:	NIST46.4
+		#      Delta H source:	NIST46.4
 		#T and ionic strength:	 0.50 25.0
 Be+2 + Acetate- = Be(Acetate)+
-	log_k	2.0489
-	delta_h	0	kJ
-	-gamma	0	0
+	log_k 2.0489
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	1109921
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	NIST46.2                      
+		#        log K source:	NIST46.4
+		#      Delta H source:	NIST46.2
 		#T and ionic strength:	 0.10 25.0
-Be+2 + 2Acetate- = Be(Acetate)2
-	log_k	3.0034
-	delta_h	0	kJ
-	-gamma	0	0
+Be+2 + 2 Acetate- = Be(Acetate)2
+	log_k 3.0034
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	1109922
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	NIST46.2                      
+		#        log K source:	NIST46.4
+		#      Delta H source:	NIST46.2
 		#T and ionic strength:	 0.10 25.0
 Mg+2 + Acetate- = Mg(Acetate)+
-	log_k	1.27
-	delta_h	0	kJ
-	-gamma	0	0
+	log_k 1.27
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	4609920
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	NIST46.2                      
+		#        log K source:	NIST46.4
+		#      Delta H source:	NIST46.2
 		#T and ionic strength:	 0.00 25.0
 Ca+2 + Acetate- = Ca(Acetate)+
-	log_k	1.18
-	delta_h	4	kJ
-	-gamma	0	0
+	log_k 1.18
+	delta_h 4 kJ
+	-gamma 0 0
 		#                  Id:	1509920
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	NIST46.4                      
+		#        log K source:	NIST46.4
+		#      Delta H source:	NIST46.4
 		#T and ionic strength:	 0.00 25.0
 Sr+2 + Acetate- = Sr(Acetate)+
-	log_k	1.14
-	delta_h	0	kJ
-	-gamma	0	0
+	log_k 1.14
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	8009921
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	NIST46.2                      
+		#        log K source:	NIST46.4
+		#      Delta H source:	NIST46.2
 		#T and ionic strength:	 0.00 25.0
 Ba+2 + Acetate- = Ba(Acetate)+
-	log_k	1.07
-	delta_h	0	kJ
-	-gamma	0	0
+	log_k 1.07
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	1009921
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	NIST46.2                      
+		#        log K source:	NIST46.4
+		#      Delta H source:	NIST46.2
 		#T and ionic strength:	 0.00 25.0
 Na+ + Acetate- = Na(Acetate)
-	log_k	-0.18
-	delta_h	12	kJ
-	-gamma	0	0
+	log_k -0.18
+	delta_h 12 kJ
+	-gamma 0 0
 		#                  Id:	5009920
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	NIST46.4                      
+		#        log K source:	NIST46.4
+		#      Delta H source:	NIST46.4
 		#T and ionic strength:	 0.00 25.0
 K+ + Acetate- = K(Acetate)
-	log_k	-0.1955
-	delta_h	4.184	kJ
-	-gamma	0	0
+	log_k -0.1955
+	delta_h 4.184 kJ
+	-gamma 0 0
 		#                  Id:	4109921
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	NIST46.2                      
+		#        log K source:	NIST46.4
+		#      Delta H source:	NIST46.2
 		#T and ionic strength:	 0.10 25.0
 H+ + Tartarate-2 = H(Tartarate)-
-	log_k	4.366
-	delta_h	-0.7531	kJ
-	-gamma	0	0
+	log_k 4.366
+	delta_h -0.7531 kJ
+	-gamma 0 0
 		#                  Id:	3309931
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
-2H+ + Tartarate-2 = H2(Tartarate)
-	log_k	7.402
-	delta_h	-3.6819	kJ
-	-gamma	0	0
+		#        log K source:	NIST46.2
+		#      Delta H source:	NIST46.2
+		#T and ionic strength:	
+2 H+ + Tartarate-2 = H2(Tartarate)
+	log_k 7.402
+	delta_h -3.6819 kJ
+	-gamma 0 0
 		#                  Id:	3309932
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
-Sn(OH)2 + 2H+ + Tartarate-2 = Sn(Tartarate) + 2H2O
-	log_k	13.1518
-	delta_h	0	kJ
-	-gamma	0	0
+		#        log K source:	NIST46.2
+		#      Delta H source:	NIST46.2
+		#T and ionic strength:	
+Sn(OH)2 + 2 H+ + Tartarate-2 = Sn(Tartarate) + 2 H2O
+	log_k 13.1518
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	7909931
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	NIST46.2                      
+		#        log K source:	NIST46.4
+		#      Delta H source:	NIST46.2
 		#T and ionic strength:	 0.10 20.0
 Pb+2 + Tartarate-2 = Pb(Tartarate)
-	log_k	3.98
-	delta_h	0	kJ
-	-gamma	0	0
+	log_k 3.98
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	6009931
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
-Al+3 + 2Tartarate-2 = Al(Tartarate)2-
-	log_k	9.37
-	delta_h	0	kJ
-	-gamma	0	0
+		#        log K source:	NIST46.2
+		#      Delta H source:	NIST46.2
+		#T and ionic strength:	
+Al+3 + 2 Tartarate-2 = Al(Tartarate)2-
+	log_k 9.37
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	309931
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
+		#        log K source:	NIST46.2
+		#      Delta H source:	NIST46.2
+		#T and ionic strength:	
 Tl+ + Tartarate-2 = Tl(Tartarate)-
-	log_k	1.4
-	delta_h	0	kJ
-	-gamma	0	0
+	log_k 1.4
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	8709931
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
+		#        log K source:	NIST46.2
+		#      Delta H source:	NIST46.2
+		#T and ionic strength:	
 Tl+ + Tartarate-2 + H+ = TlH(Tartarate)
-	log_k	4.8
-	delta_h	0	kJ
-	-gamma	0	0
+	log_k 4.8
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	8709932
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
+		#        log K source:	NIST46.2
+		#      Delta H source:	NIST46.2
+		#T and ionic strength:	
 Zn+2 + Tartarate-2 = Zn(Tartarate)
-	log_k	3.43
-	delta_h	0	kJ
-	-gamma	0	0
+	log_k 3.43
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	9509931
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
-Zn+2 + 2Tartarate-2 = Zn(Tartarate)2-2
-	log_k	5.5
-	delta_h	0	kJ
-	-gamma	0	0
+		#        log K source:	NIST46.2
+		#      Delta H source:	NIST46.2
+		#T and ionic strength:	
+Zn+2 + 2 Tartarate-2 = Zn(Tartarate)2-2
+	log_k 5.5
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	9509932
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
+		#        log K source:	NIST46.2
+		#      Delta H source:	NIST46.2
+		#T and ionic strength:	
 Zn+2 + Tartarate-2 + H+ = ZnH(Tartarate)+
-	log_k	5.9
-	delta_h	0	kJ
-	-gamma	0	0
+	log_k 5.9
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	9509933
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
+		#        log K source:	NIST46.2
+		#      Delta H source:	NIST46.2
+		#T and ionic strength:	
 Cd+2 + Tartarate-2 = Cd(Tartarate)
-	log_k	2.7
-	delta_h	0	kJ
-	-gamma	0	0
+	log_k 2.7
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	1609931
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
-Cd+2 + 2Tartarate-2 = Cd(Tartarate)2-2
-	log_k	4.1
-	delta_h	0	kJ
-	-gamma	0	0
+		#        log K source:	NIST46.2
+		#      Delta H source:	NIST46.2
+		#T and ionic strength:	
+Cd+2 + 2 Tartarate-2 = Cd(Tartarate)2-2
+	log_k 4.1
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	1609932
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
-Hg(OH)2 + Tartarate-2 + 2H+ = Hg(Tartarate) + 2H2O
-	log_k	14
-	delta_h	0	kJ
-	-gamma	0	0
+		#        log K source:	NIST46.2
+		#      Delta H source:	NIST46.2
+		#T and ionic strength:	
+Hg(OH)2 + Tartarate-2 + 2 H+ = Hg(Tartarate) + 2 H2O
+	log_k 14
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	3619931
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
+		#        log K source:	NIST46.2
+		#      Delta H source:	NIST46.2
+		#T and ionic strength:	
 Cu+2 + Tartarate-2 = Cu(Tartarate)
-	log_k	3.97
-	delta_h	0	kJ
-	-gamma	0	0
+	log_k 3.97
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	2319931
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
+		#        log K source:	NIST46.2
+		#      Delta H source:	NIST46.2
+		#T and ionic strength:	
 Cu+2 + Tartarate-2 + H+ = CuH(Tartarate)+
-	log_k	6.7
-	delta_h	0	kJ
-	-gamma	0	0
+	log_k 6.7
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	2319932
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
+		#        log K source:	NIST46.2
+		#      Delta H source:	NIST46.2
+		#T and ionic strength:	
 Ni+2 + Tartarate-2 = Ni(Tartarate)
-	log_k	3.46
-	delta_h	0	kJ
-	-gamma	0	0
+	log_k 3.46
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	5409931
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
+		#        log K source:	NIST46.2
+		#      Delta H source:	NIST46.2
+		#T and ionic strength:	
 Ni+2 + Tartarate-2 + H+ = NiH(Tartarate)+
-	log_k	5.89
-	delta_h	0	kJ
-	-gamma	0	0
+	log_k 5.89
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	5409932
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
+		#        log K source:	NIST46.2
+		#      Delta H source:	NIST46.2
+		#T and ionic strength:	
 Co+2 + Tartarate-2 = Co(Tartarate)
-	log_k	3.05
-	delta_h	0	kJ
-	-gamma	0	0
+	log_k 3.05
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	2009931
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	NIST46.2                      
+		#        log K source:	NIST46.4
+		#      Delta H source:	NIST46.2
 		#T and ionic strength:	 0.00 25.0
-Co+2 + 2Tartarate-2 = Co(Tartarate)2-2
-	log_k	4
-	delta_h	0	kJ
-	-gamma	0	0
+Co+2 + 2 Tartarate-2 = Co(Tartarate)2-2
+	log_k 4
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	2009932
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	NIST46.2                      
+		#        log K source:	NIST46.4
+		#      Delta H source:	NIST46.2
 		#T and ionic strength:	 0.00 25.0
 Co+2 + H+ + Tartarate-2 = CoH(Tartarate)+
-	log_k	5.754
-	delta_h	0	kJ
-	-gamma	0	0
+	log_k 5.754
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	2009933
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	NIST46.2                      
+		#        log K source:	NIST46.4
+		#      Delta H source:	NIST46.2
 		#T and ionic strength:	 1.00 20.0
 Fe+2 + Tartarate-2 = Fe(Tartarate)
-	log_k	3.1
-	delta_h	0	kJ
-	-gamma	0	0
+	log_k 3.1
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	2809931
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
+		#        log K source:	NIST46.2
+		#      Delta H source:	NIST46.2
+		#T and ionic strength:	
 Fe+3 + Tartarate-2 = Fe(Tartarate)+
-	log_k	7.78
-	delta_h	0	kJ
-	-gamma	0	0
+	log_k 7.78
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	2819931
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
+		#        log K source:	NIST46.2
+		#      Delta H source:	NIST46.2
+		#T and ionic strength:	
 Mn+2 + Tartarate-2 = Mn(Tartarate)
-	log_k	3.38
-	delta_h	0	kJ
-	-gamma	0	0
+	log_k 3.38
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	4709931
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
+		#        log K source:	NIST46.2
+		#      Delta H source:	NIST46.2
+		#T and ionic strength:	
 Mn+2 + Tartarate-2 + H+ = MnH(Tartarate)+
-	log_k	6
-	delta_h	0	kJ
-	-gamma	0	0
+	log_k 6
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	4709932
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
+		#        log K source:	NIST46.2
+		#      Delta H source:	NIST46.2
+		#T and ionic strength:	
 Mg+2 + Tartarate-2 = Mg(Tartarate)
-	log_k	2.3
-	delta_h	0	kJ
-	-gamma	0	0
+	log_k 2.3
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	4609931
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
+		#        log K source:	NIST46.2
+		#      Delta H source:	NIST46.2
+		#T and ionic strength:	
 Mg+2 + Tartarate-2 + H+ = MgH(Tartarate)+
-	log_k	5.75
-	delta_h	0	kJ
-	-gamma	0	0
+	log_k 5.75
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	4609932
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
+		#        log K source:	NIST46.2
+		#      Delta H source:	NIST46.2
+		#T and ionic strength:	
 Be+2 + Tartarate-2 = Be(Tartarate)
-	log_k	2.768
-	delta_h	0	kJ
-	-gamma	0	0
+	log_k 2.768
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	1109931
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	NIST46.2                      
+		#        log K source:	NIST46.4
+		#      Delta H source:	NIST46.2
 		#T and ionic strength:	 0.50 25.0
-Be+2 + 2Tartarate-2 = Be(Tartarate)2-2
-	log_k	4.008
-	delta_h	0	kJ
-	-gamma	0	0
+Be+2 + 2 Tartarate-2 = Be(Tartarate)2-2
+	log_k 4.008
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	1109932
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	NIST46.2                      
+		#        log K source:	NIST46.4
+		#      Delta H source:	NIST46.2
 		#T and ionic strength:	 0.50 25.0
 Ca+2 + Tartarate-2 = Ca(Tartarate)
-	log_k	2.8
-	delta_h	-8.368	kJ
-	-gamma	0	0
+	log_k 2.8
+	delta_h -8.368 kJ
+	-gamma 0 0
 		#                  Id:	1509931
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
+		#        log K source:	NIST46.2
+		#      Delta H source:	NIST46.2
+		#T and ionic strength:	
 Ca+2 + Tartarate-2 + H+ = CaH(Tartarate)+
-	log_k	5.86
-	delta_h	-9.1211	kJ
-	-gamma	0	0
+	log_k 5.86
+	delta_h -9.1211 kJ
+	-gamma 0 0
 		#                  Id:	1509932
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
+		#        log K source:	NIST46.2
+		#      Delta H source:	NIST46.2
+		#T and ionic strength:	
 Sr+2 + Tartarate-2 = Sr(Tartarate)
-	log_k	2.55
-	delta_h	0	kJ
-	-gamma	0	0
+	log_k 2.55
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	8009931
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	NIST46.2                      
+		#        log K source:	NIST46.4
+		#      Delta H source:	NIST46.2
 		#T and ionic strength:	 0.00 20.0
 Sr+2 + H+ + Tartarate-2 = SrH(Tartarate)+
-	log_k	5.8949
-	delta_h	0	kJ
-	-gamma	0	0
+	log_k 5.8949
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	8009932
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	NIST46.2                      
+		#        log K source:	NIST46.4
+		#      Delta H source:	NIST46.2
 		#T and ionic strength:	 0.10 25.0
 Ba+2 + Tartarate-2 = Ba(Tartarate)
-	log_k	2.54
-	delta_h	0	kJ
-	-gamma	0	0
+	log_k 2.54
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	1009931
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
+		#        log K source:	NIST46.2
+		#      Delta H source:	NIST46.2
+		#T and ionic strength:	
 Ba+2 + Tartarate-2 + H+ = BaH(Tartarate)+
-	log_k	5.77
-	delta_h	0	kJ
-	-gamma	0	0
+	log_k 5.77
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	1009932
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
+		#        log K source:	NIST46.2
+		#      Delta H source:	NIST46.2
+		#T and ionic strength:	
 Na+ + Tartarate-2 = Na(Tartarate)-
-	log_k	0.9
-	delta_h	-0.8368	kJ
-	-gamma	0	0
+	log_k 0.9
+	delta_h -0.8368 kJ
+	-gamma 0 0
 		#                  Id:	5009931
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
+		#        log K source:	NIST46.2
+		#      Delta H source:	NIST46.2
+		#T and ionic strength:	
 Na+ + Tartarate-2 + H+ = NaH(Tartarate)
-	log_k	4.58
-	delta_h	-2.8451	kJ
-	-gamma	0	0
+	log_k 4.58
+	delta_h -2.8451 kJ
+	-gamma 0 0
 		#                  Id:	5009932
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
+		#        log K source:	NIST46.2
+		#      Delta H source:	NIST46.2
+		#T and ionic strength:	
 K+ + Tartarate-2 = K(Tartarate)-
-	log_k	0.8
-	delta_h	0	kJ
-	-gamma	0	0
+	log_k 0.8
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	4109931
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
+		#        log K source:	NIST46.2
+		#      Delta H source:	NIST46.2
+		#T and ionic strength:	
 H+ + Glycine- = H(Glycine)
-	log_k	9.778
-	delta_h	-44.3504	kJ
-	-gamma	0	0
+	log_k 9.778
+	delta_h -44.3504 kJ
+	-gamma 0 0
 		#                  Id:	3309941
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
-2H+ + Glycine- = H2(Glycine)+
-	log_k	12.128
-	delta_h	-48.4507	kJ
-	-gamma	0	0
+		#        log K source:	NIST46.2
+		#      Delta H source:	NIST46.2
+		#T and ionic strength:	
+2 H+ + Glycine- = H2(Glycine)+
+	log_k 12.128
+	delta_h -48.4507 kJ
+	-gamma 0 0
 		#                  Id:	3309942
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
+		#        log K source:	NIST46.2
+		#      Delta H source:	NIST46.2
+		#T and ionic strength:	
 Pb+2 + Glycine- = Pb(Glycine)+
-	log_k	5.47
-	delta_h	0	kJ
-	-gamma	0	0
+	log_k 5.47
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	6009941
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
-Pb+2 + 2Glycine- = Pb(Glycine)2
-	log_k	8.86
-	delta_h	0	kJ
-	-gamma	0	0
+		#        log K source:	NIST46.2
+		#      Delta H source:	NIST46.2
+		#T and ionic strength:	
+Pb+2 + 2 Glycine- = Pb(Glycine)2
+	log_k 8.86
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	6009942
-		#        log K source:	SCD2.62                       
-		#      Delta H source:	SCD2.62                       
-		#T and ionic strength:	          
+		#        log K source:	SCD2.62
+		#      Delta H source:	SCD2.62
+		#T and ionic strength:	
 Tl+ + Glycine- = Tl(Glycine)
-	log_k	1.72
-	delta_h	0	kJ
-	-gamma	0	0
+	log_k 1.72
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	8709941
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
+		#        log K source:	NIST46.2
+		#      Delta H source:	NIST46.2
+		#T and ionic strength:	
 Zn+2 + Glycine- = Zn(Glycine)+
-	log_k	5.38
-	delta_h	-11.7152	kJ
-	-gamma	0	0
+	log_k 5.38
+	delta_h -11.7152 kJ
+	-gamma 0 0
 		#                  Id:	9509941
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
-Zn+2 + 2Glycine- = Zn(Glycine)2
-	log_k	9.81
-	delta_h	-24.2672	kJ
-	-gamma	0	0
+		#        log K source:	NIST46.2
+		#      Delta H source:	NIST46.2
+		#T and ionic strength:	
+Zn+2 + 2 Glycine- = Zn(Glycine)2
+	log_k 9.81
+	delta_h -24.2672 kJ
+	-gamma 0 0
 		#                  Id:	9509942
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
-Zn+2 + 3Glycine- = Zn(Glycine)3-
-	log_k	12.3
-	delta_h	-39.748	kJ
-	-gamma	0	0
+		#        log K source:	NIST46.2
+		#      Delta H source:	NIST46.2
+		#T and ionic strength:	
+Zn+2 + 3 Glycine- = Zn(Glycine)3-
+	log_k 12.3
+	delta_h -39.748 kJ
+	-gamma 0 0
 		#                  Id:	9509943
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
+		#        log K source:	NIST46.2
+		#      Delta H source:	NIST46.2
+		#T and ionic strength:	
 Cd+2 + Glycine- = Cd(Glycine)+
-	log_k	4.69
-	delta_h	-8.7864	kJ
-	-gamma	0	0
+	log_k 4.69
+	delta_h -8.7864 kJ
+	-gamma 0 0
 		#                  Id:	1609941
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
-Cd+2 + 2Glycine- = Cd(Glycine)2
-	log_k	8.4
-	delta_h	-22.5936	kJ
-	-gamma	0	0
+		#        log K source:	NIST46.2
+		#      Delta H source:	NIST46.2
+		#T and ionic strength:	
+Cd+2 + 2 Glycine- = Cd(Glycine)2
+	log_k 8.4
+	delta_h -22.5936 kJ
+	-gamma 0 0
 		#                  Id:	1609942
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
-Cd+2 + 3Glycine- = Cd(Glycine)3-
-	log_k	10.7
-	delta_h	-35.9824	kJ
-	-gamma	0	0
+		#        log K source:	NIST46.2
+		#      Delta H source:	NIST46.2
+		#T and ionic strength:	
+Cd+2 + 3 Glycine- = Cd(Glycine)3-
+	log_k 10.7
+	delta_h -35.9824 kJ
+	-gamma 0 0
 		#                  Id:	1609943
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
-Hg(OH)2 + Glycine- + 2H+ = Hg(Glycine)+ + 2H2O
-	log_k	17
-	delta_h	0	kJ
-	-gamma	0	0
+		#        log K source:	NIST46.2
+		#      Delta H source:	NIST46.2
+		#T and ionic strength:	
+Hg(OH)2 + Glycine- + 2 H+ = Hg(Glycine)+ + 2 H2O
+	log_k 17
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	3619941
-		#        log K source:	SCD2.62                       
-		#      Delta H source:	SCD2.62                       
-		#T and ionic strength:	          
-Hg(OH)2 + 2Glycine- + 2H+ = Hg(Glycine)2 + 2H2O
-	log_k	25.8
-	delta_h	0	kJ
-	-gamma	0	0
+		#        log K source:	SCD2.62
+		#      Delta H source:	SCD2.62
+		#T and ionic strength:	
+Hg(OH)2 + 2 Glycine- + 2 H+ = Hg(Glycine)2 + 2 H2O
+	log_k 25.8
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	3619942
-		#        log K source:	SCD2.62                       
-		#      Delta H source:	SCD2.62                       
-		#T and ionic strength:	          
-Cu+ + 2Glycine- = Cu(Glycine)2-
-	log_k	10.3
-	delta_h	0	kJ
-	-gamma	0	0
+		#        log K source:	SCD2.62
+		#      Delta H source:	SCD2.62
+		#T and ionic strength:	
+Cu+ + 2 Glycine- = Cu(Glycine)2-
+	log_k 10.3
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	2309941
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
+		#        log K source:	NIST46.2
+		#      Delta H source:	NIST46.2
+		#T and ionic strength:	
 Cu+2 + Glycine- = Cu(Glycine)+
-	log_k	8.57
-	delta_h	-25.104	kJ
-	-gamma	0	0
+	log_k 8.57
+	delta_h -25.104 kJ
+	-gamma 0 0
 		#                  Id:	2319941
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
-Cu+2 + 2Glycine- = Cu(Glycine)2
-	log_k	15.7
-	delta_h	-54.8104	kJ
-	-gamma	0	0
+		#        log K source:	NIST46.2
+		#      Delta H source:	NIST46.2
+		#T and ionic strength:	
+Cu+2 + 2 Glycine- = Cu(Glycine)2
+	log_k 15.7
+	delta_h -54.8104 kJ
+	-gamma 0 0
 		#                  Id:	2319942
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
+		#        log K source:	NIST46.2
+		#      Delta H source:	NIST46.2
+		#T and ionic strength:	
 Ag+ + Glycine- = Ag(Glycine)
-	log_k	3.51
-	delta_h	-19.2464	kJ
-	-gamma	0	0
+	log_k 3.51
+	delta_h -19.2464 kJ
+	-gamma 0 0
 		#                  Id:	209941
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
-Ag+ + 2Glycine- = Ag(Glycine)2-
-	log_k	6.89
-	delta_h	-48.116	kJ
-	-gamma	0	0
+		#        log K source:	NIST46.2
+		#      Delta H source:	NIST46.2
+		#T and ionic strength:	
+Ag+ + 2 Glycine- = Ag(Glycine)2-
+	log_k 6.89
+	delta_h -48.116 kJ
+	-gamma 0 0
 		#                  Id:	209942
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
+		#        log K source:	NIST46.2
+		#      Delta H source:	NIST46.2
+		#T and ionic strength:	
 Ni+2 + Glycine- = Ni(Glycine)+
-	log_k	6.15
-	delta_h	-18.828	kJ
-	-gamma	0	0
+	log_k 6.15
+	delta_h -18.828 kJ
+	-gamma 0 0
 		#                  Id:	5409941
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
-Ni+2 + 2Glycine- = Ni(Glycine)2
-	log_k	11.12
-	delta_h	-38.0744	kJ
-	-gamma	0	0
+		#        log K source:	NIST46.2
+		#      Delta H source:	NIST46.2
+		#T and ionic strength:	
+Ni+2 + 2 Glycine- = Ni(Glycine)2
+	log_k 11.12
+	delta_h -38.0744 kJ
+	-gamma 0 0
 		#                  Id:	5409942
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
-Ni+2 + 3Glycine- = Ni(Glycine)3-
-	log_k	14.63
-	delta_h	-62.3416	kJ
-	-gamma	0	0
+		#        log K source:	NIST46.2
+		#      Delta H source:	NIST46.2
+		#T and ionic strength:	
+Ni+2 + 3 Glycine- = Ni(Glycine)3-
+	log_k 14.63
+	delta_h -62.3416 kJ
+	-gamma 0 0
 		#                  Id:	5409943
-		#        log K source:	SCD2.62                       
-		#      Delta H source:	SCD2.62                       
-		#T and ionic strength:	          
+		#        log K source:	SCD2.62
+		#      Delta H source:	SCD2.62
+		#T and ionic strength:	
 Co+2 + Glycine- = Co(Glycine)+
-	log_k	5.07
-	delta_h	-12	kJ
-	-gamma	0	0
+	log_k 5.07
+	delta_h -12 kJ
+	-gamma 0 0
 		#                  Id:	2009941
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	NIST46.4                      
+		#        log K source:	NIST46.4
+		#      Delta H source:	NIST46.4
 		#T and ionic strength:	 0.00 25.0
-Co+2 + 2Glycine- = Co(Glycine)2
-	log_k	9.07
-	delta_h	-26	kJ
-	-gamma	0	0
+Co+2 + 2 Glycine- = Co(Glycine)2
+	log_k 9.07
+	delta_h -26 kJ
+	-gamma 0 0
 		#                  Id:	2009942
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	NIST46.4                      
+		#        log K source:	NIST46.4
+		#      Delta H source:	NIST46.4
 		#T and ionic strength:	 0.00 25.0
-Co+2 + 3Glycine- = Co(Glycine)3-
-	log_k	11.6
-	delta_h	-41	kJ
-	-gamma	0	0
+Co+2 + 3 Glycine- = Co(Glycine)3-
+	log_k 11.6
+	delta_h -41 kJ
+	-gamma 0 0
 		#                  Id:	2009943
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	NIST46.4                      
+		#        log K source:	NIST46.4
+		#      Delta H source:	NIST46.4
 		#T and ionic strength:	 0.00 25.0
 Co+2 + Glycine- + H2O = CoOH(Glycine) + H+
-	log_k	-5.02
-	delta_h	0	kJ
-	-gamma	0	0
+	log_k -5.02
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	2009944
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	NIST46.2                      
+		#        log K source:	NIST46.4
+		#      Delta H source:	NIST46.2
 		#T and ionic strength:	 0.10 25.0
 Fe+2 + Glycine- = Fe(Glycine)+
-	log_k	4.31
-	delta_h	-15.0624	kJ
-	-gamma	0	0
+	log_k 4.31
+	delta_h -15.0624 kJ
+	-gamma 0 0
 		#                  Id:	2809941
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
-Fe+2 + 2Glycine- = Fe(Glycine)2
-	log_k	8.29
-	delta_h	0	kJ
-	-gamma	0	0
+		#        log K source:	NIST46.2
+		#      Delta H source:	NIST46.2
+		#T and ionic strength:	
+Fe+2 + 2 Glycine- = Fe(Glycine)2
+	log_k 8.29
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	2809942
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
+		#        log K source:	NIST46.2
+		#      Delta H source:	NIST46.2
+		#T and ionic strength:	
 Fe+3 + Glycine- = Fe(Glycine)+2
-	log_k	9.38
-	delta_h	0	kJ
-	-gamma	0	0
+	log_k 9.38
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	2819941
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
+		#        log K source:	NIST46.2
+		#      Delta H source:	NIST46.2
+		#T and ionic strength:	
 Fe+3 + Glycine- + H+ = FeH(Glycine)+3
-	log_k	11.55
-	delta_h	0	kJ
-	-gamma	0	0
+	log_k 11.55
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	2819942
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
+		#        log K source:	NIST46.2
+		#      Delta H source:	NIST46.2
+		#T and ionic strength:	
 Mn+2 + Glycine- = Mn(Glycine)+
-	log_k	3.19
-	delta_h	-1.2552	kJ
-	-gamma	0	0
+	log_k 3.19
+	delta_h -1.2552 kJ
+	-gamma 0 0
 		#                  Id:	4709941
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
-Mn+2 + 2Glycine- = Mn(Glycine)2
-	log_k	5.4
-	delta_h	0	kJ
-	-gamma	0	0
+		#        log K source:	NIST46.2
+		#      Delta H source:	NIST46.2
+		#T and ionic strength:	
+Mn+2 + 2 Glycine- = Mn(Glycine)2
+	log_k 5.4
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	4709942
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
-Cr(OH)2+ + Glycine- + 2H+ = Cr(Glycine)+2 + 2H2O
-	log_k	18.7
-	delta_h	0	kJ
-	-gamma	0	0
+		#        log K source:	NIST46.2
+		#      Delta H source:	NIST46.2
+		#T and ionic strength:	
+Cr(OH)2+ + Glycine- + 2 H+ = Cr(Glycine)+2 + 2 H2O
+	log_k 18.7
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	2119941
-		#        log K source:	SCD2.62                       
-		#      Delta H source:	SCD2.62                       
-		#T and ionic strength:	          
-Cr(OH)2+ + 2Glycine- + 2H+ = Cr(Glycine)2+ + 2H2O
-	log_k	25.6
-	delta_h	0	kJ
-	-gamma	0	0
+		#        log K source:	SCD2.62
+		#      Delta H source:	SCD2.62
+		#T and ionic strength:	
+Cr(OH)2+ + 2 Glycine- + 2 H+ = Cr(Glycine)2+ + 2 H2O
+	log_k 25.6
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	2119942
-		#        log K source:	SCD2.62                       
-		#      Delta H source:	SCD2.62                       
-		#T and ionic strength:	          
-Cr(OH)2+ + 3Glycine- + 2H+ = Cr(Glycine)3 + 2H2O
-	log_k	31.6
-	delta_h	0	kJ
-	-gamma	0	0
+		#        log K source:	SCD2.62
+		#      Delta H source:	SCD2.62
+		#T and ionic strength:	
+Cr(OH)2+ + 3 Glycine- + 2 H+ = Cr(Glycine)3 + 2 H2O
+	log_k 31.6
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	2119943
-		#        log K source:	SCD2.62                       
-		#      Delta H source:	SCD2.62                       
-		#T and ionic strength:	          
+		#        log K source:	SCD2.62
+		#      Delta H source:	SCD2.62
+		#T and ionic strength:	
 Mg+2 + Glycine- = Mg(Glycine)+
-	log_k	2.08
-	delta_h	4.184	kJ
-	-gamma	0	0
+	log_k 2.08
+	delta_h 4.184 kJ
+	-gamma 0 0
 		#                  Id:	4609941
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
+		#        log K source:	NIST46.2
+		#      Delta H source:	NIST46.2
+		#T and ionic strength:	
 Ca+2 + Glycine- = Ca(Glycine)+
-	log_k	1.39
-	delta_h	-4.184	kJ
-	-gamma	0	0
+	log_k 1.39
+	delta_h -4.184 kJ
+	-gamma 0 0
 		#                  Id:	1509941
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
+		#        log K source:	NIST46.2
+		#      Delta H source:	NIST46.2
+		#T and ionic strength:	
 Ca+2 + Glycine- + H+ = CaH(Glycine)+2
-	log_k	10.1
-	delta_h	-35.9824	kJ
-	-gamma	0	0
+	log_k 10.1
+	delta_h -35.9824 kJ
+	-gamma 0 0
 		#                  Id:	1509942
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
+		#        log K source:	NIST46.2
+		#      Delta H source:	NIST46.2
+		#T and ionic strength:	
 Sr+2 + Glycine- = Sr(Glycine)+
-	log_k	0.91
-	delta_h	0	kJ
-	-gamma	0	0
+	log_k 0.91
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	8009941
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	NIST46.2                      
+		#        log K source:	NIST46.4
+		#      Delta H source:	NIST46.2
 		#T and ionic strength:	 0.00 25.0
 Ba+2 + Glycine- = Ba(Glycine)+
-	log_k	0.77
-	delta_h	0	kJ
-	-gamma	0	0
+	log_k 0.77
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	1009941
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
+		#        log K source:	NIST46.2
+		#      Delta H source:	NIST46.2
+		#T and ionic strength:	
 H+ + Salicylate-2 = H(Salicylate)-
-	log_k	13.7
-	delta_h	-35.7732	kJ
-	-gamma	0	0
+	log_k 13.7
+	delta_h -35.7732 kJ
+	-gamma 0 0
 		#                  Id:	3309951
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
-2H+ + Salicylate-2 = H2(Salicylate)
-	log_k	16.8
-	delta_h	-38.7857	kJ
-	-gamma	0	0
+		#        log K source:	NIST46.2
+		#      Delta H source:	NIST46.2
+		#T and ionic strength:	
+2 H+ + Salicylate-2 = H2(Salicylate)
+	log_k 16.8
+	delta_h -38.7857 kJ
+	-gamma 0 0
 		#                  Id:	3309952
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
+		#        log K source:	NIST46.2
+		#      Delta H source:	NIST46.2
+		#T and ionic strength:	
 Zn+2 + Salicylate-2 = Zn(Salicylate)
-	log_k	7.71
-	delta_h	0	kJ
-	-gamma	0	0
+	log_k 7.71
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	9509951
-		#        log K source:	SCD2.62                       
-		#      Delta H source:	SCD2.62                       
-		#T and ionic strength:	          
+		#        log K source:	SCD2.62
+		#      Delta H source:	SCD2.62
+		#T and ionic strength:	
 Zn+2 + Salicylate-2 + H+ = ZnH(Salicylate)+
-	log_k	15.5
-	delta_h	0	kJ
-	-gamma	0	0
+	log_k 15.5
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	9509952
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
+		#        log K source:	NIST46.2
+		#      Delta H source:	NIST46.2
+		#T and ionic strength:	
 Cd+2 + Salicylate-2 = Cd(Salicylate)
-	log_k	6.2
-	delta_h	0	kJ
-	-gamma	0	0
+	log_k 6.2
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	1609951
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
+		#        log K source:	NIST46.2
+		#      Delta H source:	NIST46.2
+		#T and ionic strength:	
 Cd+2 + Salicylate-2 + H+ = CdH(Salicylate)+
-	log_k	16
-	delta_h	0	kJ
-	-gamma	0	0
+	log_k 16
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	1609952
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
+		#        log K source:	NIST46.2
+		#      Delta H source:	NIST46.2
+		#T and ionic strength:	
 Cu+2 + Salicylate-2 = Cu(Salicylate)
-	log_k	11.3
-	delta_h	-17.9912	kJ
-	-gamma	0	0
+	log_k 11.3
+	delta_h -17.9912 kJ
+	-gamma 0 0
 		#                  Id:	2319951
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
-Cu+2 + 2Salicylate-2 = Cu(Salicylate)2-2
-	log_k	19.3
-	delta_h	0	kJ
-	-gamma	0	0
+		#        log K source:	NIST46.2
+		#      Delta H source:	NIST46.2
+		#T and ionic strength:	
+Cu+2 + 2 Salicylate-2 = Cu(Salicylate)2-2
+	log_k 19.3
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	2319952
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
+		#        log K source:	NIST46.2
+		#      Delta H source:	NIST46.2
+		#T and ionic strength:	
 Cu+2 + Salicylate-2 + H+ = CuH(Salicylate)+
-	log_k	14.8
-	delta_h	0	kJ
-	-gamma	0	0
+	log_k 14.8
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	2319953
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
+		#        log K source:	NIST46.2
+		#      Delta H source:	NIST46.2
+		#T and ionic strength:	
 Ni+2 + Salicylate-2 = Ni(Salicylate)
-	log_k	8.2
-	delta_h	0	kJ
-	-gamma	0	0
+	log_k 8.2
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	5409951
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
-Ni+2 + 2Salicylate-2 = Ni(Salicylate)2-2
-	log_k	12.64
-	delta_h	0	kJ
-	-gamma	0	0
+		#        log K source:	NIST46.2
+		#      Delta H source:	NIST46.2
+		#T and ionic strength:	
+Ni+2 + 2 Salicylate-2 = Ni(Salicylate)2-2
+	log_k 12.64
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	5409952
-		#        log K source:	SCD2.62                       
-		#      Delta H source:	SCD2.62                       
-		#T and ionic strength:	          
+		#        log K source:	SCD2.62
+		#      Delta H source:	SCD2.62
+		#T and ionic strength:	
 Co+2 + Salicylate-2 = Co(Salicylate)
-	log_k	7.4289
-	delta_h	0	kJ
-	-gamma	0	0
+	log_k 7.4289
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	2009951
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	NIST46.2                      
+		#        log K source:	NIST46.4
+		#      Delta H source:	NIST46.2
 		#T and ionic strength:	 0.10 20.0
-Co+2 + 2Salicylate-2 = Co(Salicylate)2-2
-	log_k	11.8
-	delta_h	0	kJ
-	-gamma	0	0
+Co+2 + 2 Salicylate-2 = Co(Salicylate)2-2
+	log_k 11.8
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	2009952
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	NIST46.2                      
+		#        log K source:	NIST46.4
+		#      Delta H source:	NIST46.2
 		#T and ionic strength:	 0.10 20.0
 Fe+2 + Salicylate-2 = Fe(Salicylate)
-	log_k	7.2
-	delta_h	0	kJ
-	-gamma	0	0
+	log_k 7.2
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	2809951
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
-Fe+2 + 2Salicylate-2 = Fe(Salicylate)2-2
-	log_k	11.6
-	delta_h	0	kJ
-	-gamma	0	0
+		#        log K source:	NIST46.2
+		#      Delta H source:	NIST46.2
+		#T and ionic strength:	
+Fe+2 + 2 Salicylate-2 = Fe(Salicylate)2-2
+	log_k 11.6
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	2809952
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
+		#        log K source:	NIST46.2
+		#      Delta H source:	NIST46.2
+		#T and ionic strength:	
 Fe+3 + Salicylate-2 = Fe(Salicylate)+
-	log_k	17.6
-	delta_h	0	kJ
-	-gamma	0	0
+	log_k 17.6
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	2819951
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
-Fe+3 + 2Salicylate-2 = Fe(Salicylate)2-
-	log_k	29.3
-	delta_h	0	kJ
-	-gamma	0	0
+		#        log K source:	NIST46.2
+		#      Delta H source:	NIST46.2
+		#T and ionic strength:	
+Fe+3 + 2 Salicylate-2 = Fe(Salicylate)2-
+	log_k 29.3
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	2819952
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
+		#        log K source:	NIST46.2
+		#      Delta H source:	NIST46.2
+		#T and ionic strength:	
 Mn+2 + Salicylate-2 = Mn(Salicylate)
-	log_k	6.5
-	delta_h	0	kJ
-	-gamma	0	0
+	log_k 6.5
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	4709951
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
-Mn+2 + 2Salicylate-2 = Mn(Salicylate)2-2
-	log_k	10.1
-	delta_h	0	kJ
-	-gamma	0	0
+		#        log K source:	NIST46.2
+		#      Delta H source:	NIST46.2
+		#T and ionic strength:	
+Mn+2 + 2 Salicylate-2 = Mn(Salicylate)2-2
+	log_k 10.1
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	4709952
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
+		#        log K source:	NIST46.2
+		#      Delta H source:	NIST46.2
+		#T and ionic strength:	
 Be+2 + Salicylate-2 = Be(Salicylate)
-	log_k	13.3889
-	delta_h	-31.7732	kJ
-	-gamma	0	0
+	log_k 13.3889
+	delta_h -31.7732 kJ
+	-gamma 0 0
 		#                  Id:	1109951
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	NIST46.4                      
+		#        log K source:	NIST46.4
+		#      Delta H source:	NIST46.4
 		#T and ionic strength:	 0.10 25.0
-Be+2 + 2Salicylate-2 = Be(Salicylate)2-2
-	log_k	23.25
-	delta_h	0	kJ
-	-gamma	0	0
+Be+2 + 2 Salicylate-2 = Be(Salicylate)2-2
+	log_k 23.25
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	1109952
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	NIST46.2                      
+		#        log K source:	NIST46.4
+		#      Delta H source:	NIST46.2
 		#T and ionic strength:	 0.10 25.0
 Mg+2 + Salicylate-2 = Mg(Salicylate)
-	log_k	5.76
-	delta_h	0	kJ
-	-gamma	0	0
+	log_k 5.76
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	4609951
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
+		#        log K source:	NIST46.2
+		#      Delta H source:	NIST46.2
+		#T and ionic strength:	
 Mg+2 + Salicylate-2 + H+ = MgH(Salicylate)+
-	log_k	15.3
-	delta_h	0	kJ
-	-gamma	0	0
+	log_k 15.3
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	4609952
-		#        log K source:	SCD2.62                       
-		#      Delta H source:	SCD2.62                       
-		#T and ionic strength:	          
+		#        log K source:	SCD2.62
+		#      Delta H source:	SCD2.62
+		#T and ionic strength:	
 Ca+2 + Salicylate-2 = Ca(Salicylate)
-	log_k	4.05
-	delta_h	0	kJ
-	-gamma	0	0
+	log_k 4.05
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	1509951
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
+		#        log K source:	NIST46.2
+		#      Delta H source:	NIST46.2
+		#T and ionic strength:	
 Ca+2 + Salicylate-2 + H+ = CaH(Salicylate)+
-	log_k	14.3
-	delta_h	0	kJ
-	-gamma	0	0
+	log_k 14.3
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	1509952
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
+		#        log K source:	NIST46.2
+		#      Delta H source:	NIST46.2
+		#T and ionic strength:	
 Ba+2 + Salicylate-2 + H+ = BaH(Salicylate)+
-	log_k	13.9
-	delta_h	0	kJ
-	-gamma	0	0
+	log_k 13.9
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	1009951
-		#        log K source:	SCD2.62                       
-		#      Delta H source:	SCD2.62                       
-		#T and ionic strength:	          
+		#        log K source:	SCD2.62
+		#      Delta H source:	SCD2.62
+		#T and ionic strength:	
 H+ + Glutamate-2 = H(Glutamate)-
-	log_k	9.96
-	delta_h	-41.0032	kJ
-	-gamma	0	0
+	log_k 9.96
+	delta_h -41.0032 kJ
+	-gamma 0 0
 		#                  Id:	3309961
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
-2H+ + Glutamate-2 = H2(Glutamate)
-	log_k	14.26
-	delta_h	-43.5136	kJ
-	-gamma	0	0
+		#        log K source:	NIST46.2
+		#      Delta H source:	NIST46.2
+		#T and ionic strength:	
+2 H+ + Glutamate-2 = H2(Glutamate)
+	log_k 14.26
+	delta_h -43.5136 kJ
+	-gamma 0 0
 		#                  Id:	3309962
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
-3H+ + Glutamate-2 = H3(Glutamate)+
-	log_k	16.42
-	delta_h	-46.8608	kJ
-	-gamma	0	0
+		#        log K source:	NIST46.2
+		#      Delta H source:	NIST46.2
+		#T and ionic strength:	
+3 H+ + Glutamate-2 = H3(Glutamate)+
+	log_k 16.42
+	delta_h -46.8608 kJ
+	-gamma 0 0
 		#                  Id:	3309963
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
+		#        log K source:	NIST46.2
+		#      Delta H source:	NIST46.2
+		#T and ionic strength:	
 Pb+2 + Glutamate-2 = Pb(Glutamate)
-	log_k	6.43
-	delta_h	0	kJ
-	-gamma	0	0
+	log_k 6.43
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	6009961
-		#        log K source:	SCD2.62                       
-		#      Delta H source:	SCD2.62                       
-		#T and ionic strength:	          
-Pb+2 + 2Glutamate-2 = Pb(Glutamate)2-2
-	log_k	8.61
-	delta_h	0	kJ
-	-gamma	0	0
+		#        log K source:	SCD2.62
+		#      Delta H source:	SCD2.62
+		#T and ionic strength:	
+Pb+2 + 2 Glutamate-2 = Pb(Glutamate)2-2
+	log_k 8.61
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	6009962
-		#        log K source:	SCD2.62                       
-		#      Delta H source:	SCD2.62                       
-		#T and ionic strength:	          
+		#        log K source:	SCD2.62
+		#      Delta H source:	SCD2.62
+		#T and ionic strength:	
 Pb+2 + Glutamate-2 + H+ = PbH(Glutamate)+
-	log_k	14.08
-	delta_h	0	kJ
-	-gamma	0	0
+	log_k 14.08
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	6009963
-		#        log K source:	SCD2.62                       
-		#      Delta H source:	SCD2.62                       
-		#T and ionic strength:	          
+		#        log K source:	SCD2.62
+		#      Delta H source:	SCD2.62
+		#T and ionic strength:	
 Al+3 + Glutamate-2 + H+ = AlH(Glutamate)+2
-	log_k	13.07
-	delta_h	0	kJ
-	-gamma	0	0
+	log_k 13.07
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	309961
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
+		#        log K source:	NIST46.2
+		#      Delta H source:	NIST46.2
+		#T and ionic strength:	
 Zn+2 + Glutamate-2 = Zn(Glutamate)
-	log_k	6.2
-	delta_h	0	kJ
-	-gamma	0	0
+	log_k 6.2
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	9509961
-		#        log K source:	SCD2.62                       
-		#      Delta H source:	SCD2.62                       
-		#T and ionic strength:	          
-Zn+2 + 2Glutamate-2 = Zn(Glutamate)2-2
-	log_k	9.13
-	delta_h	0	kJ
-	-gamma	0	0
+		#        log K source:	SCD2.62
+		#      Delta H source:	SCD2.62
+		#T and ionic strength:	
+Zn+2 + 2 Glutamate-2 = Zn(Glutamate)2-2
+	log_k 9.13
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	9509962
-		#        log K source:	SCD2.62                       
-		#      Delta H source:	SCD2.62                       
-		#T and ionic strength:	          
-Zn+2 + 3Glutamate-2 = Zn(Glutamate)3-4
-	log_k	9.8
-	delta_h	0	kJ
-	-gamma	0	0
+		#        log K source:	SCD2.62
+		#      Delta H source:	SCD2.62
+		#T and ionic strength:	
+Zn+2 + 3 Glutamate-2 = Zn(Glutamate)3-4
+	log_k 9.8
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	9509963
-		#        log K source:	SCD2.62                       
-		#      Delta H source:	SCD2.62                       
-		#T and ionic strength:	          
+		#        log K source:	SCD2.62
+		#      Delta H source:	SCD2.62
+		#T and ionic strength:	
 Cd+2 + Glutamate-2 = Cd(Glutamate)
-	log_k	4.7
-	delta_h	0	kJ
-	-gamma	0	0
+	log_k 4.7
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	1609961
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
-Cd+2 + 2Glutamate-2 = Cd(Glutamate)2-2
-	log_k	7.59
-	delta_h	0	kJ
-	-gamma	0	0
+		#        log K source:	NIST46.2
+		#      Delta H source:	NIST46.2
+		#T and ionic strength:	
+Cd+2 + 2 Glutamate-2 = Cd(Glutamate)2-2
+	log_k 7.59
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	1609962
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
-Hg(OH)2 + Glutamate-2 + 2H+ = Hg(Glutamate) + 2H2O
-	log_k	19.8
-	delta_h	0	kJ
-	-gamma	0	0
+		#        log K source:	NIST46.2
+		#      Delta H source:	NIST46.2
+		#T and ionic strength:	
+Hg(OH)2 + Glutamate-2 + 2 H+ = Hg(Glutamate) + 2 H2O
+	log_k 19.8
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	3619961
-		#        log K source:	SCD2.62                       
-		#      Delta H source:	SCD2.62                       
-		#T and ionic strength:	          
-Hg(OH)2 + 2Glutamate-2 + 2H+ = Hg(Glutamate)2-2 + 2H2O
-	log_k	26.2
-	delta_h	0	kJ
-	-gamma	0	0
+		#        log K source:	SCD2.62
+		#      Delta H source:	SCD2.62
+		#T and ionic strength:	
+Hg(OH)2 + 2 Glutamate-2 + 2 H+ = Hg(Glutamate)2-2 + 2 H2O
+	log_k 26.2
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	3619962
-		#        log K source:	SCD2.62                       
-		#      Delta H source:	SCD2.62                       
-		#T and ionic strength:	          
+		#        log K source:	SCD2.62
+		#      Delta H source:	SCD2.62
+		#T and ionic strength:	
 Cu+2 + Glutamate-2 = Cu(Glutamate)
-	log_k	9.17
-	delta_h	-20.92	kJ
-	-gamma	0	0
+	log_k 9.17
+	delta_h -20.92 kJ
+	-gamma 0 0
 		#                  Id:	2319961
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
-Cu+2 + 2Glutamate-2 = Cu(Glutamate)2-2
-	log_k	15.78
-	delta_h	-48.116	kJ
-	-gamma	0	0
+		#        log K source:	NIST46.2
+		#      Delta H source:	NIST46.2
+		#T and ionic strength:	
+Cu+2 + 2 Glutamate-2 = Cu(Glutamate)2-2
+	log_k 15.78
+	delta_h -48.116 kJ
+	-gamma 0 0
 		#                  Id:	2319962
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
+		#        log K source:	NIST46.2
+		#      Delta H source:	NIST46.2
+		#T and ionic strength:	
 Cu+2 + Glutamate-2 + H+ = CuH(Glutamate)+
-	log_k	13.3
-	delta_h	-28.0328	kJ
-	-gamma	0	0
+	log_k 13.3
+	delta_h -28.0328 kJ
+	-gamma 0 0
 		#                  Id:	2319963
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
+		#        log K source:	NIST46.2
+		#      Delta H source:	NIST46.2
+		#T and ionic strength:	
 Ag+ + Glutamate-2 = Ag(Glutamate)-
-	log_k	4.22
-	delta_h	0	kJ
-	-gamma	0	0
+	log_k 4.22
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	209961
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
-Ag+ + 2Glutamate-2 = Ag(Glutamate)2-3
-	log_k	7.36
-	delta_h	0	kJ
-	-gamma	0	0
+		#        log K source:	NIST46.2
+		#      Delta H source:	NIST46.2
+		#T and ionic strength:	
+Ag+ + 2 Glutamate-2 = Ag(Glutamate)2-3
+	log_k 7.36
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	209962
-		#        log K source:	SCD2.62                       
-		#      Delta H source:	SCD2.62                       
-		#T and ionic strength:	          
-2Ag+ + Glutamate-2 = Ag2(Glutamate)
-	log_k	3.4
-	delta_h	0	kJ
-	-gamma	0	0
+		#        log K source:	SCD2.62
+		#      Delta H source:	SCD2.62
+		#T and ionic strength:	
+2 Ag+ + Glutamate-2 = Ag2(Glutamate)
+	log_k 3.4
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	209963
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
+		#        log K source:	NIST46.2
+		#      Delta H source:	NIST46.2
+		#T and ionic strength:	
 Ni+2 + Glutamate-2 = Ni(Glutamate)
-	log_k	6.47
-	delta_h	0	kJ
-	-gamma	0	0
+	log_k 6.47
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	5409961
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
-Ni+2 + 2Glutamate-2 = Ni(Glutamate)2-2
-	log_k	10.7
-	delta_h	-30.9616	kJ
-	-gamma	0	0
+		#        log K source:	NIST46.2
+		#      Delta H source:	NIST46.2
+		#T and ionic strength:	
+Ni+2 + 2 Glutamate-2 = Ni(Glutamate)2-2
+	log_k 10.7
+	delta_h -30.9616 kJ
+	-gamma 0 0
 		#                  Id:	5409962
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
+		#        log K source:	NIST46.2
+		#      Delta H source:	NIST46.2
+		#T and ionic strength:	
 Co+2 + Glutamate-2 = Co(Glutamate)
-	log_k	5.4178
-	delta_h	0	kJ
-	-gamma	0	0
+	log_k 5.4178
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	2009961
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	NIST46.2                      
+		#        log K source:	NIST46.4
+		#      Delta H source:	NIST46.2
 		#T and ionic strength:	 0.10 25.0
-Co+2 + 2Glutamate-2 = Co(Glutamate)2-2
-	log_k	8.7178
-	delta_h	0	kJ
-	-gamma	0	0
+Co+2 + 2 Glutamate-2 = Co(Glutamate)2-2
+	log_k 8.7178
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	2009962
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	NIST46.2                      
+		#        log K source:	NIST46.4
+		#      Delta H source:	NIST46.2
 		#T and ionic strength:	 0.10 25.0
 Mn+2 + Glutamate-2 = Mn(Glutamate)
-	log_k	4.95
-	delta_h	0	kJ
-	-gamma	0	0
+	log_k 4.95
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	4709961
-		#        log K source:	SCD2.62                       
-		#      Delta H source:	SCD2.62                       
-		#T and ionic strength:	          
-Mn+2 + 2Glutamate-2 = Mn(Glutamate)2-2
-	log_k	8.48
-	delta_h	0	kJ
-	-gamma	0	0
+		#        log K source:	SCD2.62
+		#      Delta H source:	SCD2.62
+		#T and ionic strength:	
+Mn+2 + 2 Glutamate-2 = Mn(Glutamate)2-2
+	log_k 8.48
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	4709962
-		#        log K source:	SCD2.62                       
-		#      Delta H source:	SCD2.62                       
-		#T and ionic strength:	          
-Cr(OH)2+ + Glutamate-2 + 2H+ = Cr(Glutamate)+ + 2H2O
-	log_k	22.6
-	delta_h	0	kJ
-	-gamma	0	0
+		#        log K source:	SCD2.62
+		#      Delta H source:	SCD2.62
+		#T and ionic strength:	
+Cr(OH)2+ + Glutamate-2 + 2 H+ = Cr(Glutamate)+ + 2 H2O
+	log_k 22.6
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	2119961
-		#        log K source:	SCD2.62                       
-		#      Delta H source:	SCD2.62                       
-		#T and ionic strength:	          
-Cr(OH)2+ + 2Glutamate-2 + 2H+ = Cr(Glutamate)2- + 2H2O
-	log_k	30.7
-	delta_h	0	kJ
-	-gamma	0	0
+		#        log K source:	SCD2.62
+		#      Delta H source:	SCD2.62
+		#T and ionic strength:	
+Cr(OH)2+ + 2 Glutamate-2 + 2 H+ = Cr(Glutamate)2- + 2 H2O
+	log_k 30.7
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	2119962
-		#        log K source:	SCD2.62                       
-		#      Delta H source:	SCD2.62                       
-		#T and ionic strength:	          
-Cr(OH)2+ + Glutamate-2 + 3H+ = CrH(Glutamate)+2 + 2H2O
-	log_k	25.2
-	delta_h	0	kJ
-	-gamma	0	0
+		#        log K source:	SCD2.62
+		#      Delta H source:	SCD2.62
+		#T and ionic strength:	
+Cr(OH)2+ + Glutamate-2 + 3 H+ = CrH(Glutamate)+2 + 2 H2O
+	log_k 25.2
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	2119963
-		#        log K source:	SCD2.62                       
-		#      Delta H source:	SCD2.62                       
-		#T and ionic strength:	          
+		#        log K source:	SCD2.62
+		#      Delta H source:	SCD2.62
+		#T and ionic strength:	
 Mg+2 + Glutamate-2 = Mg(Glutamate)
-	log_k	2.8
-	delta_h	0	kJ
-	-gamma	0	0
+	log_k 2.8
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	4609961
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
+		#        log K source:	NIST46.2
+		#      Delta H source:	NIST46.2
+		#T and ionic strength:	
 Ca+2 + Glutamate-2 = Ca(Glutamate)
-	log_k	2.06
-	delta_h	0	kJ
-	-gamma	0	0
+	log_k 2.06
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	1509961
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
+		#        log K source:	NIST46.2
+		#      Delta H source:	NIST46.2
+		#T and ionic strength:	
 Ca+2 + Glutamate-2 + H+ = CaH(Glutamate)+
-	log_k	11.13
-	delta_h	0	kJ
-	-gamma	0	0
+	log_k 11.13
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	1509962
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
+		#        log K source:	NIST46.2
+		#      Delta H source:	NIST46.2
+		#T and ionic strength:	
 Sr+2 + Glutamate-2 = Sr(Glutamate)
-	log_k	2.2278
-	delta_h	0	kJ
-	-gamma	0	0
+	log_k 2.2278
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	8009961
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	NIST46.2                      
+		#        log K source:	NIST46.4
+		#      Delta H source:	NIST46.2
 		#T and ionic strength:	 0.10 25.0
 Ba+2 + Glutamate-2 = Ba(Glutamate)
-	log_k	2.14
-	delta_h	0	kJ
-	-gamma	0	0
+	log_k 2.14
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	1009961
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
+		#        log K source:	NIST46.2
+		#      Delta H source:	NIST46.2
+		#T and ionic strength:	
 H+ + Phthalate-2 = H(Phthalate)-
-	log_k	5.408
-	delta_h	2.1757	kJ
-	-gamma	0	0
+	log_k 5.408
+	delta_h 2.1757 kJ
+	-gamma 0 0
 		#                  Id:	3309971
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
-2H+ + Phthalate-2 = H2(Phthalate)
-	log_k	8.358
-	delta_h	4.8534	kJ
-	-gamma	0	0
+		#        log K source:	NIST46.2
+		#      Delta H source:	NIST46.2
+		#T and ionic strength:	
+2 H+ + Phthalate-2 = H2(Phthalate)
+	log_k 8.358
+	delta_h 4.8534 kJ
+	-gamma 0 0
 		#                  Id:	3309972
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
+		#        log K source:	NIST46.2
+		#      Delta H source:	NIST46.2
+		#T and ionic strength:	
 Pb+2 + Phthalate-2 = Pb(Phthalate)
-	log_k	4.26
-	delta_h	0	kJ
-	-gamma	0	0
+	log_k 4.26
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	6009971
-		#        log K source:	SCD2.62                       
-		#      Delta H source:	SCD2.62                       
-		#T and ionic strength:	          
-Pb+2 + 2Phthalate-2 = Pb(Phthalate)2-2
-	log_k	4.83
-	delta_h	0	kJ
-	-gamma	0	0
+		#        log K source:	SCD2.62
+		#      Delta H source:	SCD2.62
+		#T and ionic strength:	
+Pb+2 + 2 Phthalate-2 = Pb(Phthalate)2-2
+	log_k 4.83
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	6009972
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
+		#        log K source:	NIST46.2
+		#      Delta H source:	NIST46.2
+		#T and ionic strength:	
 Pb+2 + Phthalate-2 + H+ = PbH(Phthalate)+
-	log_k	6.98
-	delta_h	0	kJ
-	-gamma	0	0
+	log_k 6.98
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	6009973
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
+		#        log K source:	NIST46.2
+		#      Delta H source:	NIST46.2
+		#T and ionic strength:	
 Al+3 + Phthalate-2 = Al(Phthalate)+
-	log_k	4.56
-	delta_h	0	kJ
-	-gamma	0	0
+	log_k 4.56
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	309971
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
-Al+3 + 2Phthalate-2 = Al(Phthalate)2-
-	log_k	7.2
-	delta_h	0	kJ
-	-gamma	0	0
+		#        log K source:	NIST46.2
+		#      Delta H source:	NIST46.2
+		#T and ionic strength:	
+Al+3 + 2 Phthalate-2 = Al(Phthalate)2-
+	log_k 7.2
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	309972
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
+		#        log K source:	NIST46.2
+		#      Delta H source:	NIST46.2
+		#T and ionic strength:	
 Zn+2 + Phthalate-2 = Zn(Phthalate)
-	log_k	2.91
-	delta_h	13.3888	kJ
-	-gamma	0	0
+	log_k 2.91
+	delta_h 13.3888 kJ
+	-gamma 0 0
 		#                  Id:	9509971
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
-Zn+2 + 2Phthalate-2 = Zn(Phthalate)2-2
-	log_k	4.2
-	delta_h	0	kJ
-	-gamma	0	0
+		#        log K source:	NIST46.2
+		#      Delta H source:	NIST46.2
+		#T and ionic strength:	
+Zn+2 + 2 Phthalate-2 = Zn(Phthalate)2-2
+	log_k 4.2
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	9509972
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
+		#        log K source:	NIST46.2
+		#      Delta H source:	NIST46.2
+		#T and ionic strength:	
 Cd+2 + Phthalate-2 = Cd(Phthalate)
-	log_k	3.43
-	delta_h	0	kJ
-	-gamma	0	0
+	log_k 3.43
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	1609971
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
+		#        log K source:	NIST46.2
+		#      Delta H source:	NIST46.2
+		#T and ionic strength:	
 Cd+2 + Phthalate-2 + H+ = CdH(Phthalate)+
-	log_k	6.3
-	delta_h	0	kJ
-	-gamma	0	0
+	log_k 6.3
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	1609973
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
-Cd+2 + 2Phthalate-2 = Cd(Phthalate)2-2
-	log_k	3.7
-	delta_h	0	kJ
-	-gamma	0	0
+		#        log K source:	NIST46.2
+		#      Delta H source:	NIST46.2
+		#T and ionic strength:	
+Cd+2 + 2 Phthalate-2 = Cd(Phthalate)2-2
+	log_k 3.7
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	1609972
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
+		#        log K source:	NIST46.2
+		#      Delta H source:	NIST46.2
+		#T and ionic strength:	
 Cu+2 + Phthalate-2 = Cu(Phthalate)
-	log_k	4.02
-	delta_h	8.368	kJ
-	-gamma	0	0
+	log_k 4.02
+	delta_h 8.368 kJ
+	-gamma 0 0
 		#                  Id:	2319971
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
+		#        log K source:	NIST46.2
+		#      Delta H source:	NIST46.2
+		#T and ionic strength:	
 Cu+2 + Phthalate-2 + H+ = CuH(Phthalate)+
-	log_k	7.1
-	delta_h	3.8493	kJ
-	-gamma	0	0
+	log_k 7.1
+	delta_h 3.8493 kJ
+	-gamma 0 0
 		#                  Id:	2319970
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
-Cu+2 + 2Phthalate-2 = Cu(Phthalate)2-2
-	log_k	5.3
-	delta_h	15.8992	kJ
-	-gamma	0	0
+		#        log K source:	NIST46.2
+		#      Delta H source:	NIST46.2
+		#T and ionic strength:	
+Cu+2 + 2 Phthalate-2 = Cu(Phthalate)2-2
+	log_k 5.3
+	delta_h 15.8992 kJ
+	-gamma 0 0
 		#                  Id:	2319972
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
+		#        log K source:	NIST46.2
+		#      Delta H source:	NIST46.2
+		#T and ionic strength:	
 Ni+2 + Phthalate-2 = Ni(Phthalate)
-	log_k	2.95
-	delta_h	7.5312	kJ
-	-gamma	0	0
+	log_k 2.95
+	delta_h 7.5312 kJ
+	-gamma 0 0
 		#                  Id:	5409971
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
+		#        log K source:	NIST46.2
+		#      Delta H source:	NIST46.2
+		#T and ionic strength:	
 Ni+2 + Phthalate-2 + H+ = NiH(Phthalate)+
-	log_k	6.6
-	delta_h	0	kJ
-	-gamma	0	0
+	log_k 6.6
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	5409972
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
+		#        log K source:	NIST46.2
+		#      Delta H source:	NIST46.2
+		#T and ionic strength:	
 Co+2 + Phthalate-2 = Co(Phthalate)
-	log_k	2.83
-	delta_h	7.9	kJ
-	-gamma	0	0
+	log_k 2.83
+	delta_h 7.9 kJ
+	-gamma 0 0
 		#                  Id:	2009971
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	NIST46.4                      
+		#        log K source:	NIST46.4
+		#      Delta H source:	NIST46.4
 		#T and ionic strength:	 0.00 25.0
 Co+2 + H+ + Phthalate-2 = CoH(Phthalate)+
-	log_k	7.227
-	delta_h	0	kJ
-	-gamma	0	0
+	log_k 7.227
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	2009972
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	NIST46.2                      
+		#        log K source:	NIST46.4
+		#      Delta H source:	NIST46.2
 		#T and ionic strength:	 0.50 25.0
 Mn+2 + Phthalate-2 = Mn(Phthalate)
-	log_k	2.74
-	delta_h	10.0416	kJ
-	-gamma	0	0
+	log_k 2.74
+	delta_h 10.0416 kJ
+	-gamma 0 0
 		#                  Id:	4709971
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
-Cr(OH)2+ + Phthalate-2 + 2H+ = Cr(Phthalate)+ + 2H2O
-	log_k	16.3
-	delta_h	0	kJ
-	-gamma	0	0
+		#        log K source:	NIST46.2
+		#      Delta H source:	NIST46.2
+		#T and ionic strength:	
+Cr(OH)2+ + Phthalate-2 + 2 H+ = Cr(Phthalate)+ + 2 H2O
+	log_k 16.3
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	2119971
-		#        log K source:	SCD2.62                       
-		#      Delta H source:	SCD2.62                       
-		#T and ionic strength:	          
-Cr(OH)2+ + 2Phthalate-2 + 2H+ = Cr(Phthalate)2- + 2H2O
-	log_k	21.2
-	delta_h	0	kJ
-	-gamma	0	0
+		#        log K source:	SCD2.62
+		#      Delta H source:	SCD2.62
+		#T and ionic strength:	
+Cr(OH)2+ + 2 Phthalate-2 + 2 H+ = Cr(Phthalate)2- + 2 H2O
+	log_k 21.2
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	2119972
-		#        log K source:	SCD2.62                       
-		#      Delta H source:	SCD2.62                       
-		#T and ionic strength:	          
-Cr(OH)2+ + 3Phthalate-2 + 2H+ = Cr(Phthalate)3-3 + 2H2O
-	log_k	23.3
-	delta_h	0	kJ
-	-gamma	0	0
+		#        log K source:	SCD2.62
+		#      Delta H source:	SCD2.62
+		#T and ionic strength:	
+Cr(OH)2+ + 3 Phthalate-2 + 2 H+ = Cr(Phthalate)3-3 + 2 H2O
+	log_k 23.3
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	2119973
-		#        log K source:	SCD2.62                       
-		#      Delta H source:	SCD2.62                       
-		#T and ionic strength:	          
+		#        log K source:	SCD2.62
+		#      Delta H source:	SCD2.62
+		#T and ionic strength:	
 Be+2 + Phthalate-2 = Be(Phthalate)
-	log_k	4.8278
-	delta_h	0	kJ
-	-gamma	0	0
+	log_k 4.8278
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	1109971
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	NIST46.2                      
+		#        log K source:	NIST46.4
+		#      Delta H source:	NIST46.2
 		#T and ionic strength:	 0.10 25.0
-Be+2 + 2Phthalate-2 = Be(Phthalate)2-2
-	log_k	6.5478
-	delta_h	0	kJ
-	-gamma	0	0
+Be+2 + 2 Phthalate-2 = Be(Phthalate)2-2
+	log_k 6.5478
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	1109972
-		#        log K source:	NIST46.4                      
-		#      Delta H source:	NIST46.2                      
+		#        log K source:	NIST46.4
+		#      Delta H source:	NIST46.2
 		#T and ionic strength:	 0.10 25.0
 Mg+2 + Phthalate-2 = Mg(Phthalate)
-	log_k	2.49
-	delta_h	0	kJ
-	-gamma	0	0
+	log_k 2.49
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	4609971
-		#        log K source:	SCD2.62                       
-		#      Delta H source:	SCD2.62                       
-		#T and ionic strength:	          
+		#        log K source:	SCD2.62
+		#      Delta H source:	SCD2.62
+		#T and ionic strength:	
 Ca+2 + Phthalate-2 = Ca(Phthalate)
-	log_k	2.45
-	delta_h	0	kJ
-	-gamma	0	0
+	log_k 2.45
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	1509970
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
+		#        log K source:	NIST46.2
+		#      Delta H source:	NIST46.2
+		#T and ionic strength:	
 Ca+2 + Phthalate-2 + H+ = CaH(Phthalate)+
-	log_k	6.43
-	delta_h	0	kJ
-	-gamma	0	0
+	log_k 6.43
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	1509971
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
+		#        log K source:	NIST46.2
+		#      Delta H source:	NIST46.2
+		#T and ionic strength:	
 Ba+2 + Phthalate-2 = Ba(Phthalate)
-	log_k	2.33
-	delta_h	0	kJ
-	-gamma	0	0
+	log_k 2.33
+	delta_h 0 kJ
+	-gamma 0 0
 		#                  Id:	1009971
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
+		#        log K source:	NIST46.2
+		#      Delta H source:	NIST46.2
+		#T and ionic strength:	
 Na+ + Phthalate-2 = Na(Phthalate)-
-	log_k	0.8
-	delta_h	4.184	kJ
-	-gamma	0	0
+	log_k 0.8
+	delta_h 4.184 kJ
+	-gamma 0 0
 		#                  Id:	5009970
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
+		#        log K source:	NIST46.2
+		#      Delta H source:	NIST46.2
+		#T and ionic strength:	
 K+ + Phthalate-2 = K(Phthalate)-
-	log_k	0.7
-	delta_h	3.7656	kJ
-	-gamma	0	0
+	log_k 0.7
+	delta_h 3.7656 kJ
+	-gamma 0 0
 		#                  Id:	4109971
-		#        log K source:	NIST46.2                      
-		#      Delta H source:	NIST46.2                      
-		#T and ionic strength:	          
+		#        log K source:	NIST46.2
+		#      Delta H source:	NIST46.2
+		#T and ionic strength:	
 PHASES
 Sulfur
-	S + H+ + 2e- = HS-
-	log_k	-2.1449
-	delta_h	-16.3	kJ
+	S + H+ + 2 e- = HS-
+	log_k -2.1449
+	delta_h -16.3 kJ
 Semetal(hex
-	Se + H+ + 2e- = HSe-
-	log_k	-7.7084
-	delta_h	15.9	kJ
+	Se + H+ + 2 e- = HSe-
+	log_k -7.7084
+	delta_h 15.9 kJ
 Semetal(am)
-	Se + H+ + 2e- = HSe-
-	log_k	-7.1099
-	delta_h	10.8784	kJ
+	Se + H+ + 2 e- = HSe-
+	log_k -7.1099
+	delta_h 10.8784 kJ
 Sbmetal
-	Sb + 3H2O = Sb(OH)3 + 3H+ + 3e-
-	log_k	-11.6889
-	delta_h	83.89	kJ
+	Sb + 3 H2O = Sb(OH)3 + 3 H+ + 3 e-
+	log_k -11.6889
+	delta_h 83.89 kJ
 Snmetal(wht)
-	Sn + 2H2O = Sn(OH)2 + 2H+ + 2e-
-	log_k	-2.3266
-	delta_h	-0	kJ
+	Sn + 2 H2O = Sn(OH)2 + 2 H+ + 2 e-
+	log_k -2.3266
+	delta_h -0 kJ
 Pbmetal
-	Pb = Pb+2 + 2e-
-	log_k	4.2462
-	delta_h	0.92	kJ
+	Pb = Pb+2 + 2 e-
+	log_k 4.2462
+	delta_h 0.92 kJ
 Tlmetal
 	Tl = Tl+ + e-
-	log_k	5.6762
-	delta_h	5.36	kJ
+	log_k 5.6762
+	delta_h 5.36 kJ
 Znmetal
-	Zn = Zn+2 + 2e-
-	log_k	25.7886
-	delta_h	-153.39	kJ
+	Zn = Zn+2 + 2 e-
+	log_k 25.7886
+	delta_h -153.39 kJ
 Cdmetal(alpha)
-	Cd = Cd+2 + 2e-
-	log_k	13.5147
-	delta_h	-75.33	kJ
+	Cd = Cd+2 + 2 e-
+	log_k 13.5147
+	delta_h -75.33 kJ
 Cdmetal(gamma)
-	Cd = Cd+2 + 2e-
-	log_k	13.618
-	delta_h	-75.92	kJ
+	Cd = Cd+2 + 2 e-
+	log_k 13.618
+	delta_h -75.92 kJ
 Hgmetal(l)
-	Hg = 0.5Hg2+2 + e-
-	log_k	-13.4517
-	delta_h	83.435	kJ
+	Hg = 0.5 Hg2+2 + e-
+	log_k -13.4517
+	delta_h 83.435 kJ
 Cumetal
 	Cu = Cu+ + e-
-	log_k	-8.756
-	delta_h	71.67	kJ
+	log_k -8.756
+	delta_h 71.67 kJ
 Agmetal
 	Ag = Ag+ + e-
-	log_k	-13.5065
-	delta_h	105.79	kJ
+	log_k -13.5065
+	delta_h 105.79 kJ
 Crmetal
-	Cr = Cr+2 + 2e-
-	log_k	30.4831
-	delta_h	-172	kJ
+	Cr = Cr+2 + 2 e-
+	log_k 30.4831
+	delta_h -172 kJ
 Vmetal
-	V = V+3 + 3e-
-	log_k	44.0253
-	delta_h	-259	kJ
+	V = V+3 + 3 e-
+	log_k 44.0253
+	delta_h -259 kJ
 Stibnite
-	Sb2S3 + 6H2O = 2Sb(OH)3 + 3H+ + 3HS-
-	log_k	-50.46
-	delta_h	293.78	kJ
+	Sb2S3 + 6 H2O = 2 Sb(OH)3 + 3 H+ + 3 HS-
+	log_k -50.46
+	delta_h 293.78 kJ
 Orpiment
-	As2S3 + 6H2O = 2H3AsO3 + 3HS- + 3H+
-	log_k	-61.0663
-	delta_h	350.68	kJ
+	As2S3 + 6 H2O = 2 H3AsO3 + 3 HS- + 3 H+
+	log_k -61.0663
+	delta_h 350.68 kJ
 Realgar
-	AsS + 3H2O = H3AsO3 + HS- + 2H+ + e-
-	log_k	-19.747
-	delta_h	127.8	kJ
+	AsS + 3 H2O = H3AsO3 + HS- + 2 H+ + e-
+	log_k -19.747
+	delta_h 127.8 kJ
 SnS
-	SnS + 2H2O = Sn(OH)2 + H+ + HS-
-	log_k	-19.114
-	delta_h	-0	kJ
+	SnS + 2 H2O = Sn(OH)2 + H+ + HS-
+	log_k -19.114
+	delta_h -0 kJ
 SnS2
-	SnS2 + 6H2O = Sn(OH)6-2 + 4H+ + 2HS-
-	log_k	-57.4538
-	delta_h	-0	kJ
+	SnS2 + 6 H2O = Sn(OH)6-2 + 4 H+ + 2 HS-
+	log_k -57.4538
+	delta_h -0 kJ
 Galena
 	PbS + H+ = Pb+2 + HS-
-	log_k	-13.97
-	delta_h	80	kJ
+	log_k -13.97
+	delta_h 80 kJ
 Tl2S
-	Tl2S + H+ = 2Tl+ + HS-
-	log_k	-7.19
-	delta_h	91.52	kJ
+	Tl2S + H+ = 2 Tl+ + HS-
+	log_k -7.19
+	delta_h 91.52 kJ
 ZnS(am)
 	ZnS + H+ = Zn+2 + HS-
-	log_k	-9.052
-	delta_h	15.3553	kJ
+	log_k -9.052
+	delta_h 15.3553 kJ
 Sphalerite
 	ZnS + H+ = Zn+2 + HS-
-	log_k	-11.45
-	delta_h	30	kJ
+	log_k -11.45
+	delta_h 30 kJ
 Wurtzite
 	ZnS + H+ = Zn+2 + HS-
-	log_k	-8.95
-	delta_h	21.171	kJ
+	log_k -8.95
+	delta_h 21.171 kJ
 Greenockite
 	CdS + H+ = Cd+2 + HS-
-	log_k	-14.36
-	delta_h	55	kJ
+	log_k -14.36
+	delta_h 55 kJ
 Hg2S
 	Hg2S + H+ = Hg2+2 + HS-
-	log_k	-11.6765
-	delta_h	69.7473	kJ
+	log_k -11.6765
+	delta_h 69.7473 kJ
 Cinnabar
-	HgS + 2H2O = Hg(OH)2 + H+ + HS-
-	log_k	-45.694
-	delta_h	253.76	kJ
+	HgS + 2 H2O = Hg(OH)2 + H+ + HS-
+	log_k -45.694
+	delta_h 253.76 kJ
 Metacinnabar
-	HgS + 2H2O = Hg(OH)2 + H+ + HS-
-	log_k	-45.094
-	delta_h	253.72	kJ
+	HgS + 2 H2O = Hg(OH)2 + H+ + HS-
+	log_k -45.094
+	delta_h 253.72 kJ
 Chalcocite
-	Cu2S + H+ = 2Cu+ + HS-
-	log_k	-34.92
-	delta_h	168	kJ
+	Cu2S + H+ = 2 Cu+ + HS-
+	log_k -34.92
+	delta_h 168 kJ
 Djurleite
-	Cu0.066Cu1.868S + H+ = 0.066Cu+2 + 1.868Cu+ + HS-
-	log_k	-33.92
-	delta_h	200.334	kJ
+	Cu0.066Cu1.868S + H+ = 0.066 Cu+2 + 1.868 Cu+ + HS-
+	log_k -33.92
+	delta_h 200.334 kJ
 Anilite
-	Cu0.25Cu1.5S + H+ = 0.25Cu+2 + 1.5Cu+ + HS-
-	log_k	-31.878
-	delta_h	182.15	kJ
+	Cu0.25Cu1.5S + H+ = 0.25 Cu+2 + 1.5 Cu+ + HS-
+	log_k -31.878
+	delta_h 182.15 kJ
 BlaubleiII
-	Cu0.6Cu0.8S + H+ = 0.6Cu+2 + 0.8Cu+ + HS-
-	log_k	-27.279
-	delta_h	-0	kJ
+	Cu0.6Cu0.8S + H+ = 0.6 Cu+2 + 0.8 Cu+ + HS-
+	log_k -27.279
+	delta_h -0 kJ
 BlaubleiI
-	Cu0.9Cu0.2S + H+ = 0.9Cu+2 + 0.2Cu+ + HS-
-	log_k	-24.162
-	delta_h	-0	kJ
+	Cu0.9Cu0.2S + H+ = 0.9 Cu+2 + 0.2 Cu+ + HS-
+	log_k -24.162
+	delta_h -0 kJ
 Covellite
 	CuS + H+ = Cu+2 + HS-
-	log_k	-22.3
-	delta_h	97	kJ
+	log_k -22.3
+	delta_h 97 kJ
 Chalcopyrite
-	CuFeS2 + 2H+ = Cu+2 + Fe+2 + 2HS-
-	log_k	-35.27
-	delta_h	148.448	kJ
+	CuFeS2 + 2 H+ = Cu+2 + Fe+2 + 2 HS-
+	log_k -35.27
+	delta_h 148.448 kJ
 Acanthite
-	Ag2S + H+ = 2Ag+ + HS-
-	log_k	-36.22
-	delta_h	227	kJ
+	Ag2S + H+ = 2 Ag+ + HS-
+	log_k -36.22
+	delta_h 227 kJ
 NiS(alpha)
 	NiS + H+ = Ni+2 + HS-
-	log_k	-5.6
-	delta_h	-0	kJ
+	log_k -5.6
+	delta_h -0 kJ
 NiS(beta)
 	NiS + H+ = Ni+2 + HS-
-	log_k	-11.1
-	delta_h	-0	kJ
+	log_k -11.1
+	delta_h -0 kJ
 NiS(gamma)
 	NiS + H+ = Ni+2 + HS-
-	log_k	-12.8
-	delta_h	-0	kJ
+	log_k -12.8
+	delta_h -0 kJ
 CoS(alpha)
 	CoS + H+ = Co+2 + HS-
-	log_k	-7.44
-	delta_h	-0	kJ
+	log_k -7.44
+	delta_h -0 kJ
 CoS(beta)
 	CoS + H+ = Co+2 + HS-
-	log_k	-11.07
-	delta_h	-0	kJ
+	log_k -11.07
+	delta_h -0 kJ
 FeS(ppt)
 	FeS + H+ = Fe+2 + HS-
-	log_k	-2.95
-	delta_h	-11	kJ
+	log_k -2.95
+	delta_h -11 kJ
 Greigite
-	Fe3S4 + 4H+ = 2Fe+3 + Fe+2 + 4HS-
-	log_k	-45.035
-	delta_h	-0	kJ
+	Fe3S4 + 4 H+ = 2 Fe+3 + Fe+2 + 4 HS-
+	log_k -45.035
+	delta_h -0 kJ
 Mackinawite
 	FeS + H+ = Fe+2 + HS-
-	log_k	-3.6
-	delta_h	-0	kJ
+	log_k -3.6
+	delta_h -0 kJ
 Pyrite
-	FeS2 + 2H+ + 2e- = Fe+2 + 2HS-
-	log_k	-18.5082
-	delta_h	49.844	kJ
+	FeS2 + 2 H+ + 2 e- = Fe+2 + 2 HS-
+	log_k -18.5082
+	delta_h 49.844 kJ
 MnS(grn)
 	MnS + H+ = Mn+2 + HS-
-	log_k	0.17
-	delta_h	-32	kJ
+	log_k 0.17
+	delta_h -32 kJ
 MnS(pnk)
 	MnS + H+ = Mn+2 + HS-
-	log_k	3.34
-	delta_h	-0	kJ
+	log_k 3.34
+	delta_h -0 kJ
 MoS2
-	MoS2 + 4H2O = MoO4-2 + 6H+ + 2HS- + 2e-
-	log_k	-70.2596
-	delta_h	389.02	kJ
+	MoS2 + 4 H2O = MoO4-2 + 6 H+ + 2 HS- + 2 e-
+	log_k -70.2596
+	delta_h 389.02 kJ
 BeS
 	BeS + H+ = Be+2 + HS-
-	log_k	19.38
-	delta_h	-0	kJ
+	log_k 19.38
+	delta_h -0 kJ
 BaS
 	BaS + H+ = Ba+2 + HS-
-	log_k	16.18
-	delta_h	-0	kJ
+	log_k 16.18
+	delta_h -0 kJ
 Hg2(Cyanide)2
-	Hg2(Cyanide)2 = Hg2+2 + 2Cyanide-
-	log_k	-39.3
-	delta_h	-0	kJ
+	Hg2(Cyanide)2 = Hg2+2 + 2 Cyanide-
+	log_k -39.3
+	delta_h -0 kJ
 CuCyanide
 	CuCyanide = Cu+ + Cyanide-
-	log_k	-19.5
-	delta_h	-19	kJ
+	log_k -19.5
+	delta_h -19 kJ
 AgCyanide
 	AgCyanide = Ag+ + Cyanide-
-	log_k	-15.74
-	delta_h	110.395	kJ
+	log_k -15.74
+	delta_h 110.395 kJ
 Ag2(Cyanide)2
-	Ag2(Cyanide)2 = 2Ag+ + 2Cyanide-
-	log_k	-11.3289
-	delta_h	-0	kJ
+	Ag2(Cyanide)2 = 2 Ag+ + 2 Cyanide-
+	log_k -11.3289
+	delta_h -0 kJ
 NaCyanide(cubic)
 	NaCyanide = Cyanide- + Na+
-	log_k	1.6012
-	delta_h	0.969	kJ
+	log_k 1.6012
+	delta_h 0.969 kJ
 KCyanide(cubic)
 	KCyanide = Cyanide- + K+
-	log_k	1.4188
-	delta_h	11.93	kJ
+	log_k 1.4188
+	delta_h 11.93 kJ
 Pb2Fe(Cyanide)6
-	Pb2Fe(Cyanide)6 = 2Pb+2 + Fe+2 + 6Cyanide-
-	log_k	-53.42
-	delta_h	-0	kJ
+	Pb2Fe(Cyanide)6 = 2 Pb+2 + Fe+2 + 6 Cyanide-
+	log_k -53.42
+	delta_h -0 kJ
 Zn2Fe(Cyanide)6
-	Zn2Fe(Cyanide)6 = 2Zn+2 + Fe+2 + 6Cyanide-
-	log_k	-51.08
-	delta_h	-0	kJ
+	Zn2Fe(Cyanide)6 = 2 Zn+2 + Fe+2 + 6 Cyanide-
+	log_k -51.08
+	delta_h -0 kJ
 Cd2Fe(Cyanide)6
-	Cd2Fe(Cyanide)6 = 2Cd+2 + Fe+2 + 6Cyanide-
-	log_k	-52.78
-	delta_h	-0	kJ
+	Cd2Fe(Cyanide)6 = 2 Cd+2 + Fe+2 + 6 Cyanide-
+	log_k -52.78
+	delta_h -0 kJ
 Ag4Fe(Cyanide)6
-	Ag4Fe(Cyanide)6 = 4Ag+ + Fe+2 + 6Cyanide-
-	log_k	-79.47
-	delta_h	-0	kJ
+	Ag4Fe(Cyanide)6 = 4 Ag+ + Fe+2 + 6 Cyanide-
+	log_k -79.47
+	delta_h -0 kJ
 Ag3Fe(Cyanide)6
-	Ag3Fe(Cyanide)6 = 3Ag+ + Fe+3 + 6Cyanide-
-	log_k	-72.7867
-	delta_h	-0	kJ
+	Ag3Fe(Cyanide)6 = 3 Ag+ + Fe+3 + 6 Cyanide-
+	log_k -72.7867
+	delta_h -0 kJ
 Mn3(Fe(Cyanide)6)2
-	Mn3(Fe(Cyanide)6)2 = 3Mn+2 + 2Fe+3 + 12Cyanide-
-	log_k	-105.4
-	delta_h	-0	kJ
+	Mn3(Fe(Cyanide)6)2 = 3 Mn+2 + 2 Fe+3 + 12 Cyanide-
+	log_k -105.4
+	delta_h -0 kJ
 Sb2Se3
-	Sb2Se3 + 6H2O = 2Sb(OH)3 + 3HSe- + 3H+
-	log_k	-67.7571
-	delta_h	343.046	kJ
+	Sb2Se3 + 6 H2O = 2 Sb(OH)3 + 3 HSe- + 3 H+
+	log_k -67.7571
+	delta_h 343.046 kJ
 SnSe
-	SnSe + 2H2O = Sn(OH)2 + H+ + HSe-
-	log_k	-30.494
-	delta_h	-0	kJ
+	SnSe + 2 H2O = Sn(OH)2 + H+ + HSe-
+	log_k -30.494
+	delta_h -0 kJ
 SnSe2
-	SnSe2 + 6H2O = Sn(OH)6-2 + 4H+ + 2HSe-
-	log_k	-65.1189
-	delta_h	-0	kJ
+	SnSe2 + 6 H2O = Sn(OH)6-2 + 4 H+ + 2 HSe-
+	log_k -65.1189
+	delta_h -0 kJ
 Clausthalite
 	PbSe + H+ = Pb+2 + HSe-
-	log_k	-27.1
-	delta_h	119.72	kJ
+	log_k -27.1
+	delta_h 119.72 kJ
 Tl2Se
-	Tl2Se + H+ = 2Tl+ + HSe-
-	log_k	-18.1
-	delta_h	85.62	kJ
+	Tl2Se + H+ = 2 Tl+ + HSe-
+	log_k -18.1
+	delta_h 85.62 kJ
 ZnSe
 	ZnSe + H+ = Zn+2 + HSe-
-	log_k	-14.4
-	delta_h	25.51	kJ
+	log_k -14.4
+	delta_h 25.51 kJ
 CdSe
 	CdSe + H+ = Cd+2 + HSe-
-	log_k	-20.2
-	delta_h	75.9814	kJ
+	log_k -20.2
+	delta_h 75.9814 kJ
 HgSe
-	HgSe + 2H2O = Hg(OH)2 + H+ + HSe-
-	log_k	-55.694
-	delta_h	-0	kJ
+	HgSe + 2 H2O = Hg(OH)2 + H+ + HSe-
+	log_k -55.694
+	delta_h -0 kJ
 Cu2Se(alpha)
-	Cu2Se + H+ = 2Cu+ + HSe-
-	log_k	-45.8
-	delta_h	214.263	kJ
+	Cu2Se + H+ = 2 Cu+ + HSe-
+	log_k -45.8
+	delta_h 214.263 kJ
 Cu3Se2
-	Cu3Se2 + 2H+ = 2HSe- + 2Cu+ + Cu+2
-	log_k	-63.4911
-	delta_h	340.327	kJ
+	Cu3Se2 + 2 H+ = 2 HSe- + 2 Cu+ + Cu+2
+	log_k -63.4911
+	delta_h 340.327 kJ
 CuSe
 	CuSe + H+ = Cu+2 + HSe-
-	log_k	-33.1
-	delta_h	121.127	kJ
+	log_k -33.1
+	delta_h 121.127 kJ
 CuSe2
-	CuSe2 + 2H+ + 2e- = 2HSe- + Cu+2
-	log_k	-33.3655
-	delta_h	140.582	kJ
+	CuSe2 + 2 H+ + 2 e- = 2 HSe- + Cu+2
+	log_k -33.3655
+	delta_h 140.582 kJ
 Ag2Se
-	Ag2Se + H+ = 2Ag+ + HSe-
-	log_k	-48.7
-	delta_h	265.48	kJ
+	Ag2Se + H+ = 2 Ag+ + HSe-
+	log_k -48.7
+	delta_h 265.48 kJ
 NiSe
 	NiSe + H+ = Ni+2 + HSe-
-	log_k	-17.7
-	delta_h	-0	kJ
+	log_k -17.7
+	delta_h -0 kJ
 CoSe
 	CoSe + H+ = Co+2 + HSe-
-	log_k	-16.2
-	delta_h	-0	kJ
+	log_k -16.2
+	delta_h -0 kJ
 FeSe
 	FeSe + H+ = Fe+2 + HSe-
-	log_k	-11
-	delta_h	2.092	kJ
+	log_k -11
+	delta_h 2.092 kJ
 Ferroselite
-	FeSe2 + 2H+ + 2e- = 2HSe- + Fe+2
-	log_k	-18.5959
-	delta_h	47.2792	kJ
+	FeSe2 + 2 H+ + 2 e- = 2 HSe- + Fe+2
+	log_k -18.5959
+	delta_h 47.2792 kJ
 MnSe
 	MnSe + H+ = Mn+2 + HSe-
-	log_k	3.5
-	delta_h	-98.15	kJ
+	log_k 3.5
+	delta_h -98.15 kJ
 AlSb
-	AlSb + 3H2O = Sb(OH)3 + 6e- + Al+3 + 3H+
-	log_k	65.6241
-	delta_h	-0	kJ
+	AlSb + 3 H2O = Sb(OH)3 + 6 e- + Al+3 + 3 H+
+	log_k 65.6241
+	delta_h -0 kJ
 ZnSb
-	ZnSb + 3H2O = Sb(OH)3 + 5e- + Zn+2 + 3H+
-	log_k	11.0138
-	delta_h	-54.8773	kJ
+	ZnSb + 3 H2O = Sb(OH)3 + 5 e- + Zn+2 + 3 H+
+	log_k 11.0138
+	delta_h -54.8773 kJ
 CdSb
-	CdSb + 3H2O = Sb(OH)3 + 5e- + 3H+ + Cd+2
-	log_k	-0.3501
-	delta_h	22.36	kJ
+	CdSb + 3 H2O = Sb(OH)3 + 5 e- + 3 H+ + Cd+2
+	log_k -0.3501
+	delta_h 22.36 kJ
 Cu2Sb:3H2O
-	Cu2Sb:3H2O = Sb(OH)3 + 6e- + 3H+ + Cu+ + Cu+2
-	log_k	-34.8827
-	delta_h	233.237	kJ
+	Cu2Sb:3H2O = Sb(OH)3 + 6 e- + 3 H+ + Cu+ + Cu+2
+	log_k -34.8827
+	delta_h 233.237 kJ
 Cu3Sb
-	Cu3Sb + 3H2O = Sb(OH)3 + 6e- + 3H+ + 3Cu+
-	log_k	-42.5937
-	delta_h	308.131	kJ
+	Cu3Sb + 3 H2O = Sb(OH)3 + 6 e- + 3 H+ + 3 Cu+
+	log_k -42.5937
+	delta_h 308.131 kJ
 #Ag4Sb
 #	Ag4Sb + 3H2O = Sb(OH)3 + 6e- + 3Ag+ + 3H+
 #	log_k	-56.1818
 #	delta_h	-0	kJ
 Breithauptite
-	NiSb + 3H2O = Sb(OH)3 + 5e- + 3H+ + Ni+2
-	log_k	-18.5225
-	delta_h	96.0019	kJ
+	NiSb + 3 H2O = Sb(OH)3 + 5 e- + 3 H+ + Ni+2
+	log_k -18.5225
+	delta_h 96.0019 kJ
 MnSb
-	MnSb + 3H2O = Mn+3 + Sb(OH)3 + 6e- + 3H+
-	log_k	-2.9099
-	delta_h	21.1083	kJ
+	MnSb + 3 H2O = Mn+3 + Sb(OH)3 + 6 e- + 3 H+
+	log_k -2.9099
+	delta_h 21.1083 kJ
 Mn2Sb
-	Mn2Sb + 3H2O = 2Mn+2 + Sb(OH)3 + 7e- + 3H+
-	log_k	61.0796
-	delta_h	-0	kJ
+	Mn2Sb + 3 H2O = 2 Mn+2 + Sb(OH)3 + 7 e- + 3 H+
+	log_k 61.0796
+	delta_h -0 kJ
 USb2
-	USb2 + 8H2O = UO2+2 + 2Sb(OH)3 + 12e- + 10H+
-	log_k	29.5771
-	delta_h	-103.56	kJ
+	USb2 + 8 H2O = UO2+2 + 2 Sb(OH)3 + 12 e- + 10 H+
+	log_k 29.5771
+	delta_h -103.56 kJ
 U3Sb4
-	U3Sb4 + 12H2O = 3U+4 + 4Sb(OH)3 + 24e- + 12H+
-	log_k	152.383
-	delta_h	-986.04	kJ
+	U3Sb4 + 12 H2O = 3 U+4 + 4 Sb(OH)3 + 24 e- + 12 H+
+	log_k 152.383
+	delta_h -986.04 kJ
 Mg2Sb3
-	Mg2Sb3 + 9H2O = 2Mg+2 + 3Sb(OH)3 + 9H+ + 13e-
-	log_k	74.6838
-	delta_h	-0	kJ
+	Mg2Sb3 + 9 H2O = 2 Mg+2 + 3 Sb(OH)3 + 9 H+ + 13 e-
+	log_k 74.6838
+	delta_h -0 kJ
 Ca3Sb2
-	Ca3Sb2 + 6H2O = 3Ca+2 + 2Sb(OH)3 + 6H+ + 12e-
-	log_k	142.974
-	delta_h	-732.744	kJ
+	Ca3Sb2 + 6 H2O = 3 Ca+2 + 2 Sb(OH)3 + 6 H+ + 12 e-
+	log_k 142.974
+	delta_h -732.744 kJ
 NaSb
-	NaSb + 3H2O = Na+ + Sb(OH)3 + 3H+ + 4e-
-	log_k	23.1658
-	delta_h	-93.45	kJ
+	NaSb + 3 H2O = Na+ + Sb(OH)3 + 3 H+ + 4 e-
+	log_k 23.1658
+	delta_h -93.45 kJ
 Na3Sb
-	Na3Sb + 3H2O = 3Na+ + Sb(OH)3 + 3H+ + 6e-
-	log_k	94.4517
-	delta_h	-432.13	kJ
+	Na3Sb + 3 H2O = 3 Na+ + Sb(OH)3 + 3 H+ + 6 e-
+	log_k 94.4517
+	delta_h -432.13 kJ
 SeO2
 	SeO2 + H2O = HSeO3- + H+
-	log_k	0.1246
-	delta_h	1.4016	kJ
+	log_k 0.1246
+	delta_h 1.4016 kJ
 SeO3
-	SeO3 + H2O = SeO4-2 + 2H+
-	log_k	21.044
-	delta_h	-146.377	kJ
+	SeO3 + H2O = SeO4-2 + 2 H+
+	log_k 21.044
+	delta_h -146.377 kJ
 Sb2O5
-	Sb2O5 + 7H2O = 2Sb(OH)6- + 2H+
-	log_k	-9.6674
-	delta_h	-0	kJ
+	Sb2O5 + 7 H2O = 2 Sb(OH)6- + 2 H+
+	log_k -9.6674
+	delta_h -0 kJ
 SbO2
-	SbO2 + 4H2O = Sb(OH)6- + e- + 2H+
-	log_k	-27.8241
-	delta_h	-0	kJ
+	SbO2 + 4 H2O = Sb(OH)6- + e- + 2 H+
+	log_k -27.8241
+	delta_h -0 kJ
 Sb2O4
-	Sb2O4 + 2H2O + 2H+ + 2e- = 2Sb(OH)3
-	log_k	3.4021
-	delta_h	-68.04	kJ
+	Sb2O4 + 2 H2O + 2 H+ + 2 e- = 2 Sb(OH)3
+	log_k 3.4021
+	delta_h -68.04 kJ
 Sb4O6(cubic)
-	Sb4O6 + 6H2O = 4Sb(OH)3
-	log_k	-18.2612
-	delta_h	61.1801	kJ
+	Sb4O6 + 6 H2O = 4 Sb(OH)3
+	log_k -18.2612
+	delta_h 61.1801 kJ
 Sb4O6(orth)
-	Sb4O6 + 6H2O = 4Sb(OH)3
-	log_k	-17.9012
-	delta_h	37.6801	kJ
+	Sb4O6 + 6 H2O = 4 Sb(OH)3
+	log_k -17.9012
+	delta_h 37.6801 kJ
 Sb(OH)3
 	Sb(OH)3 = Sb(OH)3
-	log_k	-7.1099
-	delta_h	30.1248	kJ
+	log_k -7.1099
+	delta_h 30.1248 kJ
 Senarmontite
-	Sb2O3 + 3H2O = 2Sb(OH)3
-	log_k	-12.3654
-	delta_h	30.6478	kJ
+	Sb2O3 + 3 H2O = 2 Sb(OH)3
+	log_k -12.3654
+	delta_h 30.6478 kJ
 Valentinite
-	Sb2O3 + 3H2O = 2Sb(OH)3
-	log_k	-8.4806
-	delta_h	19.0163	kJ
+	Sb2O3 + 3 H2O = 2 Sb(OH)3
+	log_k -8.4806
+	delta_h 19.0163 kJ
 Chalcedony
-	SiO2 + 2H2O = H4SiO4
-	log_k	-3.55
-	delta_h	19.7	kJ
+	SiO2 + 2 H2O = H4SiO4
+	log_k -3.55
+	delta_h 19.7 kJ
 Cristobalite
-	SiO2 + 2H2O = H4SiO4
-	log_k	-3.35
-	delta_h	20.006	kJ
+	SiO2 + 2 H2O = H4SiO4
+	log_k -3.35
+	delta_h 20.006 kJ
 Quartz
-	SiO2 + 2H2O = H4SiO4
-	log_k	-4
-	delta_h	22.36	kJ
+	SiO2 + 2 H2O = H4SiO4
+	log_k -4
+	delta_h 22.36 kJ
 SiO2(am-gel)
-	SiO2 + 2H2O = H4SiO4
-	log_k	-2.71
-	delta_h	14	kJ
+	SiO2 + 2 H2O = H4SiO4
+	log_k -2.71
+	delta_h 14 kJ
 SiO2(am-ppt)
-	SiO2 + 2H2O = H4SiO4
-	log_k	-2.74
-	delta_h	15.15	kJ
+	SiO2 + 2 H2O = H4SiO4
+	log_k -2.74
+	delta_h 15.15 kJ
 SnO
 	SnO + H2O = Sn(OH)2
-	log_k	-4.9141
-	delta_h	-0	kJ
+	log_k -4.9141
+	delta_h -0 kJ
 SnO2
-	SnO2 + 4H2O = Sn(OH)6-2 + 2H+
-	log_k	-28.9749
-	delta_h	-0	kJ
+	SnO2 + 4 H2O = Sn(OH)6-2 + 2 H+
+	log_k -28.9749
+	delta_h -0 kJ
 Sn(OH)2
 	Sn(OH)2 = Sn(OH)2
-	log_k	-5.4309
-	delta_h	-0	kJ
+	log_k -5.4309
+	delta_h -0 kJ
 Sn(OH)4
-	Sn(OH)4 + 2H2O = Sn(OH)6-2 + 2H+
-	log_k	-22.2808
-	delta_h	-0	kJ
+	Sn(OH)4 + 2 H2O = Sn(OH)6-2 + 2 H+
+	log_k -22.2808
+	delta_h -0 kJ
 H2Sn(OH)6
-	H2Sn(OH)6 = Sn(OH)6-2 + 2H+
-	log_k	-23.5281
-	delta_h	-0	kJ
+	H2Sn(OH)6 = Sn(OH)6-2 + 2 H+
+	log_k -23.5281
+	delta_h -0 kJ
 Massicot
-	PbO + 2H+ = Pb+2 + H2O
-	log_k	12.894
-	delta_h	-66.848	kJ
+	PbO + 2 H+ = Pb+2 + H2O
+	log_k 12.894
+	delta_h -66.848 kJ
 Litharge
-	PbO + 2H+ = Pb+2 + H2O
-	log_k	12.694
-	delta_h	-65.501	kJ
+	PbO + 2 H+ = Pb+2 + H2O
+	log_k 12.694
+	delta_h -65.501 kJ
 PbO:0.3H2O
-	PbO:0.33H2O + 2H+ = Pb+2 + 1.33H2O
-	log_k	12.98
-	delta_h	-0	kJ
+	PbO:0.33H2O + 2 H+ = Pb+2 + 1.33 H2O
+	log_k 12.98
+	delta_h -0 kJ
 Plattnerite
-	PbO2 + 4H+ + 2e- = Pb+2 + 2H2O
-	log_k	49.6001
-	delta_h	-296.27	kJ
+	PbO2 + 4 H+ + 2 e- = Pb+2 + 2 H2O
+	log_k 49.6001
+	delta_h -296.27 kJ
 Pb(OH)2
-	Pb(OH)2 + 2H+ = Pb+2 + 2H2O
-	log_k	8.15
-	delta_h	-58.5342	kJ
+	Pb(OH)2 + 2 H+ = Pb+2 + 2 H2O
+	log_k 8.15
+	delta_h -58.5342 kJ
 Pb2O(OH)2
-	Pb2O(OH)2 + 4H+ = 2Pb+2 + 3H2O
-	log_k	26.188
-	delta_h	-0	kJ
+	Pb2O(OH)2 + 4 H+ = 2 Pb+2 + 3 H2O
+	log_k 26.188
+	delta_h -0 kJ
 Al(OH)3(am)
-	Al(OH)3 + 3H+ = Al+3 + 3H2O
-	log_k	10.8
-	delta_h	-111	kJ
+	Al(OH)3 + 3 H+ = Al+3 + 3 H2O
+	log_k 10.8
+	delta_h -111 kJ
 Boehmite
-	AlOOH + 3H+ = Al+3 + 2H2O
-	log_k	8.578
-	delta_h	-117.696	kJ
+	AlOOH + 3 H+ = Al+3 + 2 H2O
+	log_k 8.578
+	delta_h -117.696 kJ
 Diaspore
-	AlOOH + 3H+ = Al+3 + 2H2O
-	log_k	6.873
-	delta_h	-103.052	kJ
+	AlOOH + 3 H+ = Al+3 + 2 H2O
+	log_k 6.873
+	delta_h -103.052 kJ
 Gibbsite
-	Al(OH)3 + 3H+ = Al+3 + 3H2O
-	log_k	8.291
-	delta_h	-95.3952	kJ
+	Al(OH)3 + 3 H+ = Al+3 + 3 H2O
+	log_k 8.291
+	delta_h -95.3952 kJ
 Tl2O
-	Tl2O + 2H+ = 2Tl+ + H2O
-	log_k	27.0915
-	delta_h	-96.41	kJ
+	Tl2O + 2 H+ = 2 Tl+ + H2O
+	log_k 27.0915
+	delta_h -96.41 kJ
 TlOH
 	TlOH + H+ = Tl+ + H2O
-	log_k	12.9186
-	delta_h	-41.57	kJ
+	log_k 12.9186
+	delta_h -41.57 kJ
 Avicennite
-	Tl2O3 + 3H2O = 2Tl(OH)3
-	log_k	-13
-	delta_h	-0	kJ
+	Tl2O3 + 3 H2O = 2 Tl(OH)3
+	log_k -13
+	delta_h -0 kJ
 Tl(OH)3
 	Tl(OH)3 = Tl(OH)3
-	log_k	-5.441
-	delta_h	-0	kJ
+	log_k -5.441
+	delta_h -0 kJ
 Zn(OH)2(am)
-	Zn(OH)2 + 2H+ = Zn+2 + 2H2O
-	log_k	12.474
-	delta_h	-80.62	kJ
+	Zn(OH)2 + 2 H+ = Zn+2 + 2 H2O
+	log_k 12.474
+	delta_h -80.62 kJ
 Zn(OH)2
-	Zn(OH)2 + 2H+ = Zn+2 + 2H2O
-	log_k	12.2
-	delta_h	-0	kJ
+	Zn(OH)2 + 2 H+ = Zn+2 + 2 H2O
+	log_k 12.2
+	delta_h -0 kJ
 Zn(OH)2(beta)
-	Zn(OH)2 + 2H+ = Zn+2 + 2H2O
-	log_k	11.754
-	delta_h	-83.14	kJ
+	Zn(OH)2 + 2 H+ = Zn+2 + 2 H2O
+	log_k 11.754
+	delta_h -83.14 kJ
 Zn(OH)2(gamma)
-	Zn(OH)2 + 2H+ = Zn+2 + 2H2O
-	log_k	11.734
-	delta_h	-0	kJ
+	Zn(OH)2 + 2 H+ = Zn+2 + 2 H2O
+	log_k 11.734
+	delta_h -0 kJ
 Zn(OH)2(epsilon)
-	Zn(OH)2 + 2H+ = Zn+2 + 2H2O
-	log_k	11.534
-	delta_h	-81.8	kJ
+	Zn(OH)2 + 2 H+ = Zn+2 + 2 H2O
+	log_k 11.534
+	delta_h -81.8 kJ
 ZnO(active)
-	ZnO + 2H+ = Zn+2 + H2O
-	log_k	11.1884
-	delta_h	-88.76	kJ
+	ZnO + 2 H+ = Zn+2 + H2O
+	log_k 11.1884
+	delta_h -88.76 kJ
 Zincite
-	ZnO + 2H+ = Zn+2 + H2O
-	log_k	11.334
-	delta_h	-89.62	kJ
+	ZnO + 2 H+ = Zn+2 + H2O
+	log_k 11.334
+	delta_h -89.62 kJ
 Cd(OH)2(am)
-	Cd(OH)2 + 2H+ = Cd+2 + 2H2O
-	log_k	13.73
-	delta_h	-86.9017	kJ
+	Cd(OH)2 + 2 H+ = Cd+2 + 2 H2O
+	log_k 13.73
+	delta_h -86.9017 kJ
 Cd(OH)2
-	Cd(OH)2 + 2H+ = Cd+2 + 2H2O
-	log_k	13.644
-	delta_h	-94.62	kJ
+	Cd(OH)2 + 2 H+ = Cd+2 + 2 H2O
+	log_k 13.644
+	delta_h -94.62 kJ
 Monteponite
-	CdO + 2H+ = Cd+2 + H2O
-	log_k	15.1034
-	delta_h	-103.4	kJ
+	CdO + 2 H+ = Cd+2 + H2O
+	log_k 15.1034
+	delta_h -103.4 kJ
 Hg2(OH)2
-	Hg2(OH)2 + 2H+ = Hg2+2 + 2H2O
-	log_k	5.2603
-	delta_h	-0	kJ
+	Hg2(OH)2 + 2 H+ = Hg2+2 + 2 H2O
+	log_k 5.2603
+	delta_h -0 kJ
 Montroydite
 	HgO + H2O = Hg(OH)2
-	log_k	-3.64
-	delta_h	-38.9	kJ
+	log_k -3.64
+	delta_h -38.9 kJ
 Hg(OH)2
 	Hg(OH)2 = Hg(OH)2
-	log_k	-3.4963
-	delta_h	-0	kJ
+	log_k -3.4963
+	delta_h -0 kJ
 Cuprite
-	Cu2O + 2H+ = 2Cu+ + H2O
-	log_k	-1.406
-	delta_h	-124.02	kJ
+	Cu2O + 2 H+ = 2 Cu+ + H2O
+	log_k -1.406
+	delta_h -124.02 kJ
 Cu(OH)2
-	Cu(OH)2 + 2H+ = Cu+2 + 2H2O
-	log_k	8.674
-	delta_h	-56.42	kJ
+	Cu(OH)2 + 2 H+ = Cu+2 + 2 H2O
+	log_k 8.674
+	delta_h -56.42 kJ
 Tenorite
-	CuO + 2H+ = Cu+2 + H2O
-	log_k	7.644
-	delta_h	-64.867	kJ
+	CuO + 2 H+ = Cu+2 + H2O
+	log_k 7.644
+	delta_h -64.867 kJ
 Ag2O
-	Ag2O + 2H+ = 2Ag+ + H2O
-	log_k	12.574
-	delta_h	-45.62	kJ
+	Ag2O + 2 H+ = 2 Ag+ + H2O
+	log_k 12.574
+	delta_h -45.62 kJ
 Ni(OH)2
-	Ni(OH)2 + 2H+ = Ni+2 + 2H2O
-	log_k	12.794
-	delta_h	-95.96	kJ
+	Ni(OH)2 + 2 H+ = Ni+2 + 2 H2O
+	log_k 12.794
+	delta_h -95.96 kJ
 Bunsenite
-	NiO + 2H+ = Ni+2 + H2O
-	log_k	12.4456
-	delta_h	-100.13	kJ
+	NiO + 2 H+ = Ni+2 + H2O
+	log_k 12.4456
+	delta_h -100.13 kJ
 CoO
-	CoO + 2H+ = Co+2 + H2O
-	log_k	13.5864
-	delta_h	-106.295	kJ
+	CoO + 2 H+ = Co+2 + H2O
+	log_k 13.5864
+	delta_h -106.295 kJ
 Co(OH)2
-	Co(OH)2 + 2H+ = Co+2 + 2H2O
-	log_k	13.094
-	delta_h	-0	kJ
+	Co(OH)2 + 2 H+ = Co+2 + 2 H2O
+	log_k 13.094
+	delta_h -0 kJ
 Co(OH)3
-	Co(OH)3 + 3H+ = Co+3 + 3H2O
-	log_k	-2.309
-	delta_h	-92.43	kJ
+	Co(OH)3 + 3 H+ = Co+3 + 3 H2O
+	log_k -2.309
+	delta_h -92.43 kJ
 #Wustite-0.11
 #	WUSTITE-0.11 + 2H+ = 0.947Fe+2 + H2O
 #	log_k	11.6879
 #	delta_h	-103.938	kJ
 Fe(OH)2
-	Fe(OH)2 + 2H+ = Fe+2 + 2H2O
-	log_k	13.564
-	delta_h	-0	kJ
+	Fe(OH)2 + 2 H+ = Fe+2 + 2 H2O
+	log_k 13.564
+	delta_h -0 kJ
 Ferrihydrite
-	Fe(OH)3 + 3H+ = Fe+3 + 3H2O
-	log_k	3.191
-	delta_h	-73.374	kJ
+	Fe(OH)3 + 3 H+ = Fe+3 + 3 H2O
+	log_k 3.191
+	delta_h -73.374 kJ
 Fe3(OH)8
-	Fe3(OH)8 + 8H+ = 2Fe+3 + Fe+2 + 8H2O
-	log_k	20.222
-	delta_h	-0	kJ
+	Fe3(OH)8 + 8 H+ = 2 Fe+3 + Fe+2 + 8 H2O
+	log_k 20.222
+	delta_h -0 kJ
 Goethite
-	FeOOH + 3H+ = Fe+3 + 2H2O
-	log_k	0.491
-	delta_h	-60.5843	kJ
+	FeOOH + 3 H+ = Fe+3 + 2 H2O
+	log_k 0.491
+	delta_h -60.5843 kJ
 Pyrolusite
-	MnO2 + 4H+ + 2e- = Mn+2 + 2H2O
-	log_k	41.38
-	delta_h	-272	kJ
+	MnO2 + 4 H+ + 2 e- = Mn+2 + 2 H2O
+	log_k 41.38
+	delta_h -272 kJ
 Birnessite
-	MnO2 + 4H+ + e- = Mn+3 + 2H2O
-	log_k	18.091
-	delta_h	-0	kJ
+	MnO2 + 4 H+ + e- = Mn+3 + 2 H2O
+	log_k 18.091
+	delta_h -0 kJ
 Nsutite
-	MnO2 + 4H+ + e- = Mn+3 + 2H2O
-	log_k	17.504
-	delta_h	-0	kJ
+	MnO2 + 4 H+ + e- = Mn+3 + 2 H2O
+	log_k 17.504
+	delta_h -0 kJ
 Pyrochroite
-	Mn(OH)2 + 2H+ = Mn+2 + 2H2O
-	log_k	15.194
-	delta_h	-97.0099	kJ
+	Mn(OH)2 + 2 H+ = Mn+2 + 2 H2O
+	log_k 15.194
+	delta_h -97.0099 kJ
 Manganite
-	MnOOH + 3H+ + e- = Mn+2 + 2H2O
-	log_k	25.34
-	delta_h	-0	kJ
+	MnOOH + 3 H+ + e- = Mn+2 + 2 H2O
+	log_k 25.34
+	delta_h -0 kJ
 Cr(OH)2
-	Cr(OH)2 + 2H+ = Cr+2 + 2H2O
-	log_k	10.8189
-	delta_h	-35.6058	kJ
+	Cr(OH)2 + 2 H+ = Cr+2 + 2 H2O
+	log_k 10.8189
+	delta_h -35.6058 kJ
 Cr(OH)3(am)
 	Cr(OH)3 + H+ = Cr(OH)2+ + H2O
-	log_k	-0.75
-	delta_h	-0	kJ
+	log_k -0.75
+	delta_h -0 kJ
 Cr(OH)3
 	Cr(OH)3 + H+ = Cr(OH)2+ + H2O
-	log_k	1.3355
-	delta_h	-29.7692	kJ
+	log_k 1.3355
+	delta_h -29.7692 kJ
 CrO3
-	CrO3 + H2O = CrO4-2 + 2H+
-	log_k	-3.2105
-	delta_h	-5.2091	kJ
+	CrO3 + H2O = CrO4-2 + 2 H+
+	log_k -3.2105
+	delta_h -5.2091 kJ
 MoO3
-	MoO3 + H2O = MoO4-2 + 2H+
-	log_k	-8
-	delta_h	-0	kJ
+	MoO3 + H2O = MoO4-2 + 2 H+
+	log_k -8
+	delta_h -0 kJ
 VO
-	VO + 2H+ = V+3 + H2O + e-
-	log_k	14.7563
-	delta_h	-113.041	kJ
+	VO + 2 H+ = V+3 + H2O + e-
+	log_k 14.7563
+	delta_h -113.041 kJ
 V(OH)3
-	V(OH)3 + 3H+ = V+3 + 3H2O
-	log_k	7.591
-	delta_h	-0	kJ
+	V(OH)3 + 3 H+ = V+3 + 3 H2O
+	log_k 7.591
+	delta_h -0 kJ
 VO(OH)2
-	VO(OH)2 + 2H+ = VO+2 + 2H2O
-	log_k	5.1506
-	delta_h	-0	kJ
+	VO(OH)2 + 2 H+ = VO+2 + 2 H2O
+	log_k 5.1506
+	delta_h -0 kJ
 Uraninite
-	UO2 + 4H+ = U+4 + 2H2O
-	log_k	-4.6693
-	delta_h	-77.86	kJ
+	UO2 + 4 H+ = U+4 + 2 H2O
+	log_k -4.6693
+	delta_h -77.86 kJ
 UO2(am)
-	UO2 + 4H+ = U+4 + 2H2O
-	log_k	0.934
-	delta_h	-109.746	kJ
+	UO2 + 4 H+ = U+4 + 2 H2O
+	log_k 0.934
+	delta_h -109.746 kJ
 UO3
-	UO3 + 2H+ = UO2+2 + H2O
-	log_k	7.7
-	delta_h	-81.0299	kJ
+	UO3 + 2 H+ = UO2+2 + H2O
+	log_k 7.7
+	delta_h -81.0299 kJ
 Gummite
-	UO3 + 2H+ = UO2+2 + H2O
-	log_k	7.6718
-	delta_h	-81.0299	kJ
+	UO3 + 2 H+ = UO2+2 + H2O
+	log_k 7.6718
+	delta_h -81.0299 kJ
 UO2(OH)2(beta)
-	UO2(OH)2 + 2H+ = UO2+2 + 2H2O
-	log_k	5.6116
-	delta_h	-56.7599	kJ
+	UO2(OH)2 + 2 H+ = UO2+2 + 2 H2O
+	log_k 5.6116
+	delta_h -56.7599 kJ
 Schoepite
-	UO2(OH)2:H2O + 2H+ = UO2+2 + 3H2O
-	log_k	5.994
-	delta_h	-49.79	kJ
+	UO2(OH)2:H2O + 2 H+ = UO2+2 + 3 H2O
+	log_k 5.994
+	delta_h -49.79 kJ
 Be(OH)2(am)
-	Be(OH)2 + 2H+ = Be+2 + 2H2O
-	log_k	7.194
-	delta_h	-0	kJ
+	Be(OH)2 + 2 H+ = Be+2 + 2 H2O
+	log_k 7.194
+	delta_h -0 kJ
 Be(OH)2(alpha)
-	Be(OH)2 + 2H+ = Be+2 + 2H2O
-	log_k	6.894
-	delta_h	-0	kJ
+	Be(OH)2 + 2 H+ = Be+2 + 2 H2O
+	log_k 6.894
+	delta_h -0 kJ
 Be(OH)2(beta)
-	Be(OH)2 + 2H+ = Be+2 + 2H2O
-	log_k	6.494
-	delta_h	-0	kJ
+	Be(OH)2 + 2 H+ = Be+2 + 2 H2O
+	log_k 6.494
+	delta_h -0 kJ
 Brucite
-	Mg(OH)2 + 2H+ = Mg+2 + 2H2O
-	log_k	16.844
-	delta_h	-113.996	kJ
+	Mg(OH)2 + 2 H+ = Mg+2 + 2 H2O
+	log_k 16.844
+	delta_h -113.996 kJ
 Periclase
-	MgO + 2H+ = Mg+2 + H2O
-	log_k	21.5841
-	delta_h	-151.23	kJ
+	MgO + 2 H+ = Mg+2 + H2O
+	log_k 21.5841
+	delta_h -151.23 kJ
 Mg(OH)2(active)
-	Mg(OH)2 + 2H+ = Mg+2 + 2H2O
-	log_k	18.794
-	delta_h	-0	kJ
+	Mg(OH)2 + 2 H+ = Mg+2 + 2 H2O
+	log_k 18.794
+	delta_h -0 kJ
 Lime
-	CaO + 2H+ = Ca+2 + H2O
-	log_k	32.6993
-	delta_h	-193.91	kJ
+	CaO + 2 H+ = Ca+2 + H2O
+	log_k 32.6993
+	delta_h -193.91 kJ
 Portlandite
-	Ca(OH)2 + 2H+ = Ca+2 + 2H2O
-	log_k	22.804
-	delta_h	-128.62	kJ
+	Ca(OH)2 + 2 H+ = Ca+2 + 2 H2O
+	log_k 22.804
+	delta_h -128.62 kJ
 Ba(OH)2:8H2O
-	Ba(OH)2:8H2O + 2H+ = Ba+2 + 10H2O
-	log_k	24.394
-	delta_h	-54.32	kJ
+	Ba(OH)2:8H2O + 2 H+ = Ba+2 + 10 H2O
+	log_k 24.394
+	delta_h -54.32 kJ
 Cu(SbO3)2
-	Cu(SbO3)2 + 6H+ + 4e- = 2Sb(OH)3 + Cu+2
-	log_k	45.2105
-	delta_h	-0	kJ
+	Cu(SbO3)2 + 6 H+ + 4 e- = 2 Sb(OH)3 + Cu+2
+	log_k 45.2105
+	delta_h -0 kJ
 Arsenolite
-	As4O6 + 6H2O = 4H3AsO3
-	log_k	-2.76
-	delta_h	59.9567	kJ
+	As4O6 + 6 H2O = 4 H3AsO3
+	log_k -2.76
+	delta_h 59.9567 kJ
 Claudetite
-	As4O6 + 6H2O = 4H3AsO3
-	log_k	-3.065
-	delta_h	55.6054	kJ
+	As4O6 + 6 H2O = 4 H3AsO3
+	log_k -3.065
+	delta_h 55.6054 kJ
 As2O5
-	As2O5 + 3H2O = 2H3AsO4
-	log_k	6.7061
-	delta_h	-22.64	kJ
+	As2O5 + 3 H2O = 2 H3AsO4
+	log_k 6.7061
+	delta_h -22.64 kJ
 Pb2O3
-	Pb2O3 + 6H+ + 2e- = 2Pb+2 + 3H2O
-	log_k	61.04
-	delta_h	-0	kJ
+	Pb2O3 + 6 H+ + 2 e- = 2 Pb+2 + 3 H2O
+	log_k 61.04
+	delta_h -0 kJ
 Minium
-	Pb3O4 + 8H+ + 2e- = 3Pb+2 + 4H2O
-	log_k	73.5219
-	delta_h	-421.874	kJ
+	Pb3O4 + 8 H+ + 2 e- = 3 Pb+2 + 4 H2O
+	log_k 73.5219
+	delta_h -421.874 kJ
 Al2O3
-	Al2O3 + 6H+ = 2Al+3 + 3H2O
-	log_k	19.6524
-	delta_h	-258.59	kJ
+	Al2O3 + 6 H+ = 2 Al+3 + 3 H2O
+	log_k 19.6524
+	delta_h -258.59 kJ
 Co3O4
-	Co3O4 + 8H+ = Co+2 + 2Co+3 + 4H2O
-	log_k	-10.4956
-	delta_h	-107.5	kJ
+	Co3O4 + 8 H+ = Co+2 + 2 Co+3 + 4 H2O
+	log_k -10.4956
+	delta_h -107.5 kJ
 CoFe2O4
-	CoFe2O4 + 8H+ = Co+2 + 2Fe+3 + 4H2O
-	log_k	-3.5281
-	delta_h	-158.82	kJ
+	CoFe2O4 + 8 H+ = Co+2 + 2 Fe+3 + 4 H2O
+	log_k -3.5281
+	delta_h -158.82 kJ
 Magnetite
-	Fe3O4 + 8H+ = 2Fe+3 + Fe+2 + 4H2O
-	log_k	3.4028
-	delta_h	-208.526	kJ
+	Fe3O4 + 8 H+ = 2 Fe+3 + Fe+2 + 4 H2O
+	log_k 3.4028
+	delta_h -208.526 kJ
 Hercynite
-	FeAl2O4 + 8H+ = Fe+2 + 2Al+3 + 4H2O
-	log_k	22.893
-	delta_h	-313.92	kJ
+	FeAl2O4 + 8 H+ = Fe+2 + 2 Al+3 + 4 H2O
+	log_k 22.893
+	delta_h -313.92 kJ
 Hematite
-	Fe2O3 + 6H+ = 2Fe+3 + 3H2O
-	log_k	-1.418
-	delta_h	-128.987	kJ
+	Fe2O3 + 6 H+ = 2 Fe+3 + 3 H2O
+	log_k -1.418
+	delta_h -128.987 kJ
 Maghemite
-	Fe2O3 + 6H+ = 2Fe+3 + 3H2O
-	log_k	6.386
-	delta_h	-0	kJ
+	Fe2O3 + 6 H+ = 2 Fe+3 + 3 H2O
+	log_k 6.386
+	delta_h -0 kJ
 Lepidocrocite
-	FeOOH + 3H+ = Fe+3 + 2H2O
-	log_k	1.371
-	delta_h	-0	kJ
+	FeOOH + 3 H+ = Fe+3 + 2 H2O
+	log_k 1.371
+	delta_h -0 kJ
 Hausmannite
-	Mn3O4 + 8H+ + 2e- = 3Mn+2 + 4H2O
-	log_k	61.03
-	delta_h	-421	kJ
+	Mn3O4 + 8 H+ + 2 e- = 3 Mn+2 + 4 H2O
+	log_k 61.03
+	delta_h -421 kJ
 Bixbyite
-	Mn2O3 + 6H+ = 2Mn+3 + 3H2O
-	log_k	-0.6445
-	delta_h	-124.49	kJ
+	Mn2O3 + 6 H+ = 2 Mn+3 + 3 H2O
+	log_k -0.6445
+	delta_h -124.49 kJ
 Cr2O3
-	Cr2O3 + H2O + 2H+ = 2Cr(OH)2+
-	log_k	-2.3576
-	delta_h	-50.731	kJ
+	Cr2O3 + H2O + 2 H+ = 2 Cr(OH)2+
+	log_k -2.3576
+	delta_h -50.731 kJ
 #V2O3
 #	V2O3 + 3H+ = V+3 + 1.5H2O
 #	log_k	4.9
 #	delta_h	-82.5085	kJ
 V3O5
-	V3O5 + 4H+ = 3VO+2 + 2H2O + 2e-
-	log_k	1.8361
-	delta_h	-98.46	kJ
+	V3O5 + 4 H+ = 3 VO+2 + 2 H2O + 2 e-
+	log_k 1.8361
+	delta_h -98.46 kJ
 #V2O4
 #	V2O4 + 2H+ = VO+2 + H2O
 #	log_k	4.27
 #	delta_h	-58.8689	kJ
 V4O7
-	V4O7 + 6H+ = 4VO+2 + 3H2O + 2e-
-	log_k	7.1865
-	delta_h	-163.89	kJ
+	V4O7 + 6 H+ = 4 VO+2 + 3 H2O + 2 e-
+	log_k 7.1865
+	delta_h -163.89 kJ
 V6O13
-	V6O13 + 2H+ = 6VO2+ + H2O + 4e-
-	log_k	-60.86
-	delta_h	271.5	kJ
+	V6O13 + 2 H+ = 6 VO2+ + H2O + 4 e-
+	log_k -60.86
+	delta_h 271.5 kJ
 V2O5
-	V2O5 + 2H+ = 2VO2+ + H2O
-	log_k	-1.36
-	delta_h	34	kJ
+	V2O5 + 2 H+ = 2 VO2+ + H2O
+	log_k -1.36
+	delta_h 34 kJ
 U4O9
-	U4O9 + 18H+ + 2e- = 4U+4 + 9H2O
-	log_k	-3.0198
-	delta_h	-426.87	kJ
+	U4O9 + 18 H+ + 2 e- = 4 U+4 + 9 H2O
+	log_k -3.0198
+	delta_h -426.87 kJ
 U3O8
-	U3O8 + 16H+ + 4e- = 3U+4 + 8H2O
-	log_k	21.0834
-	delta_h	-485.44	kJ
+	U3O8 + 16 H+ + 4 e- = 3 U+4 + 8 H2O
+	log_k 21.0834
+	delta_h -485.44 kJ
 Spinel
-	MgAl2O4 + 8H+ = Mg+2 + 2Al+3 + 4H2O
-	log_k	36.8476
-	delta_h	-388.012	kJ
+	MgAl2O4 + 8 H+ = Mg+2 + 2 Al+3 + 4 H2O
+	log_k 36.8476
+	delta_h -388.012 kJ
 Magnesioferrite
-	Fe2MgO4 + 8H+ = Mg+2 + 2Fe+3 + 4H2O
-	log_k	16.8597
-	delta_h	-278.92	kJ
+	Fe2MgO4 + 8 H+ = Mg+2 + 2 Fe+3 + 4 H2O
+	log_k 16.8597
+	delta_h -278.92 kJ
 Natron
-	Na2CO3:10H2O = 2Na+ + CO3-2 + 10H2O
-	log_k	-1.311
-	delta_h	65.8771	kJ
+	Na2CO3:10H2O = 2 Na+ + CO3-2 + 10 H2O
+	log_k -1.311
+	delta_h 65.8771 kJ
 Cuprousferrite
-	CuFeO2 + 4H+ = Cu+ + Fe+3 + 2H2O
-	log_k	-8.9171
-	delta_h	-15.89	kJ
+	CuFeO2 + 4 H+ = Cu+ + Fe+3 + 2 H2O
+	log_k -8.9171
+	delta_h -15.89 kJ
 Cupricferrite
-	CuFe2O4 + 8H+ = Cu+2 + 2Fe+3 + 4H2O
-	log_k	5.9882
-	delta_h	-210.21	kJ
+	CuFe2O4 + 8 H+ = Cu+2 + 2 Fe+3 + 4 H2O
+	log_k 5.9882
+	delta_h -210.21 kJ
 FeCr2O4
-	FeCr2O4 + 4H+ = 2Cr(OH)2+ + Fe+2
-	log_k	7.2003
-	delta_h	-140.4	kJ
+	FeCr2O4 + 4 H+ = 2 Cr(OH)2+ + Fe+2
+	log_k 7.2003
+	delta_h -140.4 kJ
 MgCr2O4
-	MgCr2O4 + 4H+ = 2Cr(OH)2+ + Mg+2
-	log_k	16.2007
-	delta_h	-179.4	kJ
+	MgCr2O4 + 4 H+ = 2 Cr(OH)2+ + Mg+2
+	log_k 16.2007
+	delta_h -179.4 kJ
 SbF3
-	SbF3 + 3H2O = Sb(OH)3 + 3H+ + 3F-
-	log_k	-10.2251
-	delta_h	-6.7279	kJ
+	SbF3 + 3 H2O = Sb(OH)3 + 3 H+ + 3 F-
+	log_k -10.2251
+	delta_h -6.7279 kJ
 PbF2
-	PbF2 = Pb+2 + 2F-
-	log_k	-7.44
-	delta_h	20	kJ
+	PbF2 = Pb+2 + 2 F-
+	log_k -7.44
+	delta_h 20 kJ
 ZnF2
-	ZnF2 = Zn+2 + 2F-
-	log_k	-0.5343
-	delta_h	-59.69	kJ
+	ZnF2 = Zn+2 + 2 F-
+	log_k -0.5343
+	delta_h -59.69 kJ
 CdF2
-	CdF2 = Cd+2 + 2F-
-	log_k	-1.2124
-	delta_h	-46.22	kJ
+	CdF2 = Cd+2 + 2 F-
+	log_k -1.2124
+	delta_h -46.22 kJ
 Hg2F2
-	Hg2F2 = Hg2+2 + 2F-
-	log_k	-10.3623
-	delta_h	-18.486	kJ
+	Hg2F2 = Hg2+2 + 2 F-
+	log_k -10.3623
+	delta_h -18.486 kJ
 CuF
 	CuF = Cu+ + F-
-	log_k	-4.9056
-	delta_h	16.648	kJ
+	log_k -4.9056
+	delta_h 16.648 kJ
 CuF2
-	CuF2 = Cu+2 + 2F-
-	log_k	1.115
-	delta_h	-66.901	kJ
+	CuF2 = Cu+2 + 2 F-
+	log_k 1.115
+	delta_h -66.901 kJ
 CuF2:2H2O
-	CuF2:2H2O = Cu+2 + 2F- + 2H2O
-	log_k	-4.55
-	delta_h	-15.2716	kJ
+	CuF2:2H2O = Cu+2 + 2 F- + 2 H2O
+	log_k -4.55
+	delta_h -15.2716 kJ
 AgF:4H2O
-	AgF:4H2O = Ag+ + F- + 4H2O
-	log_k	1.0491
-	delta_h	15.4202	kJ
+	AgF:4H2O = Ag+ + F- + 4 H2O
+	log_k 1.0491
+	delta_h 15.4202 kJ
 CoF2
-	CoF2 = Co+2 + 2F-
-	log_k	-1.5969
-	delta_h	-57.368	kJ
+	CoF2 = Co+2 + 2 F-
+	log_k -1.5969
+	delta_h -57.368 kJ
 CoF3
-	CoF3 = Co+3 + 3F-
-	log_k	-1.4581
-	delta_h	-123.692	kJ
+	CoF3 = Co+3 + 3 F-
+	log_k -1.4581
+	delta_h -123.692 kJ
 CrF3
-	CrF3 + 2H2O = Cr(OH)2+ + 3F- + 2H+
-	log_k	-11.3367
-	delta_h	-23.3901	kJ
+	CrF3 + 2 H2O = Cr(OH)2+ + 3 F- + 2 H+
+	log_k -11.3367
+	delta_h -23.3901 kJ
 VF4
-	VF4 + H2O = VO+2 + 4F- + 2H+
-	log_k	14.93
-	delta_h	-199.117	kJ
+	VF4 + H2O = VO+2 + 4 F- + 2 H+
+	log_k 14.93
+	delta_h -199.117 kJ
 UF4
-	UF4 = U+4 + 4F-
-	log_k	-29.5371
-	delta_h	-79.0776	kJ
+	UF4 = U+4 + 4 F-
+	log_k -29.5371
+	delta_h -79.0776 kJ
 UF4:2.5H2O
-	UF4:2.5H2O = U+4 + 4F- + 2.5H2O
-	log_k	-32.7179
-	delta_h	24.325	kJ
+	UF4:2.5H2O = U+4 + 4 F- + 2.5 H2O
+	log_k -32.7179
+	delta_h 24.325 kJ
 MgF2
-	MgF2 = Mg+2 + 2F-
-	log_k	-8.13
-	delta_h	-8	kJ
+	MgF2 = Mg+2 + 2 F-
+	log_k -8.13
+	delta_h -8 kJ
 Fluorite
-	CaF2 = Ca+2 + 2F-
-	log_k	-10.5
-	delta_h	8	kJ
+	CaF2 = Ca+2 + 2 F-
+	log_k -10.5
+	delta_h 8 kJ
 SrF2
-	SrF2 = Sr+2 + 2F-
-	log_k	-8.58
-	delta_h	4	kJ
+	SrF2 = Sr+2 + 2 F-
+	log_k -8.58
+	delta_h 4 kJ
 BaF2
-	BaF2 = Ba+2 + 2F-
-	log_k	-5.82
-	delta_h	4	kJ
+	BaF2 = Ba+2 + 2 F-
+	log_k -5.82
+	delta_h 4 kJ
 Cryolite
-	Na3AlF6 = 3Na+ + Al+3 + 6F-
-	log_k	-33.84
-	delta_h	38	kJ
+	Na3AlF6 = 3 Na+ + Al+3 + 6 F-
+	log_k -33.84
+	delta_h 38 kJ
 SbCl3
-	SbCl3 + 3H2O = Sb(OH)3 + 3Cl- + 3H+
-	log_k	0.5719
-	delta_h	-35.18	kJ
+	SbCl3 + 3 H2O = Sb(OH)3 + 3 Cl- + 3 H+
+	log_k 0.5719
+	delta_h -35.18 kJ
 SnCl2
-	SnCl2 + 2H2O = Sn(OH)2 + 2H+ + 2Cl-
-	log_k	-9.2752
-	delta_h	-0	kJ
+	SnCl2 + 2 H2O = Sn(OH)2 + 2 H+ + 2 Cl-
+	log_k -9.2752
+	delta_h -0 kJ
 Cotunnite
-	PbCl2 = Pb+2 + 2Cl-
-	log_k	-4.78
-	delta_h	26.166	kJ
+	PbCl2 = Pb+2 + 2 Cl-
+	log_k -4.78
+	delta_h 26.166 kJ
 Matlockite
 	PbClF = Pb+2 + Cl- + F-
-	log_k	-8.9733
-	delta_h	33.19	kJ
+	log_k -8.9733
+	delta_h 33.19 kJ
 Phosgenite
-	PbCl2:PbCO3 = 2Pb+2 + 2Cl- + CO3-2
-	log_k	-19.81
-	delta_h	-0	kJ
+	PbCl2:PbCO3 = 2 Pb+2 + 2 Cl- + CO3-2
+	log_k -19.81
+	delta_h -0 kJ
 Laurionite
 	PbOHCl + H+ = Pb+2 + Cl- + H2O
-	log_k	0.623
-	delta_h	-0	kJ
+	log_k 0.623
+	delta_h -0 kJ
 Pb2(OH)3Cl
-	Pb2(OH)3Cl + 3H+ = 2Pb+2 + 3H2O + Cl-
-	log_k	8.793
-	delta_h	-0	kJ
+	Pb2(OH)3Cl + 3 H+ = 2 Pb+2 + 3 H2O + Cl-
+	log_k 8.793
+	delta_h -0 kJ
 TlCl
 	TlCl = Tl+ + Cl-
-	log_k	-3.74
-	delta_h	41	kJ
+	log_k -3.74
+	delta_h 41 kJ
 ZnCl2
-	ZnCl2 = Zn+2 + 2Cl-
-	log_k	7.05
-	delta_h	-72.5	kJ
+	ZnCl2 = Zn+2 + 2 Cl-
+	log_k 7.05
+	delta_h -72.5 kJ
 Zn2(OH)3Cl
-	Zn2(OH)3Cl + 3H+ = 2Zn+2 + 3H2O + Cl-
-	log_k	15.191
-	delta_h	-0	kJ
+	Zn2(OH)3Cl + 3 H+ = 2 Zn+2 + 3 H2O + Cl-
+	log_k 15.191
+	delta_h -0 kJ
 Zn5(OH)8Cl2
-	Zn5(OH)8Cl2 + 8H+ = 5Zn+2 + 8H2O + 2Cl-
-	log_k	38.5
-	delta_h	-0	kJ
+	Zn5(OH)8Cl2 + 8 H+ = 5 Zn+2 + 8 H2O + 2 Cl-
+	log_k 38.5
+	delta_h -0 kJ
 CdCl2
-	CdCl2 = Cd+2 + 2Cl-
-	log_k	-0.6588
-	delta_h	-18.58	kJ
+	CdCl2 = Cd+2 + 2 Cl-
+	log_k -0.6588
+	delta_h -18.58 kJ
 CdCl2:1H2O
-	CdCl2:1H2O = Cd+2 + 2Cl- + H2O
-	log_k	-1.6932
-	delta_h	-7.47	kJ
+	CdCl2:H2O = Cd+2 + 2 Cl- + H2O
+	log_k -1.6932
+	delta_h -7.47 kJ
 CdCl2:2.5H2O
-	CdCl2:2.5H2O = Cd+2 + 2Cl- + 2.5H2O
-	log_k	-1.913
-	delta_h	7.2849	kJ
+	CdCl2:2.5H2O = Cd+2 + 2 Cl- + 2.5 H2O
+	log_k -1.913
+	delta_h 7.2849 kJ
 CdOHCl
 	CdOHCl + H+ = Cd+2 + H2O + Cl-
-	log_k	3.5373
-	delta_h	-30.93	kJ
+	log_k 3.5373
+	delta_h -30.93 kJ
 Calomel
-	Hg2Cl2 = Hg2+2 + 2Cl-
-	log_k	-17.91
-	delta_h	92	kJ
+	Hg2Cl2 = Hg2+2 + 2 Cl-
+	log_k -17.91
+	delta_h 92 kJ
 HgCl2
-	HgCl2 + 2H2O = Hg(OH)2 + 2Cl- + 2H+
-	log_k	-21.2621
-	delta_h	107.82	kJ
+	HgCl2 + 2 H2O = Hg(OH)2 + 2 Cl- + 2 H+
+	log_k -21.2621
+	delta_h 107.82 kJ
 Nantokite
 	CuCl = Cu+ + Cl-
-	log_k	-6.73
-	delta_h	42.662	kJ
+	log_k -6.73
+	delta_h 42.662 kJ
 Melanothallite
-	CuCl2 = Cu+2 + 2Cl-
-	log_k	6.2572
-	delta_h	-63.407	kJ
+	CuCl2 = Cu+2 + 2 Cl-
+	log_k 6.2572
+	delta_h -63.407 kJ
 Atacamite
-	Cu2(OH)3Cl + 3H+ = 2Cu+2 + 3H2O + Cl-
-	log_k	7.391
-	delta_h	-93.43	kJ
+	Cu2(OH)3Cl + 3 H+ = 2 Cu+2 + 3 H2O + Cl-
+	log_k 7.391
+	delta_h -93.43 kJ
 Cerargyrite
 	AgCl = Ag+ + Cl-
-	log_k	-9.75
-	delta_h	65.2	kJ
+	log_k -9.75
+	delta_h 65.2 kJ
 CoCl2
-	CoCl2 = Co+2 + 2Cl-
-	log_k	8.2672
-	delta_h	-79.815	kJ
+	CoCl2 = Co+2 + 2 Cl-
+	log_k 8.2672
+	delta_h -79.815 kJ
 CoCl2:6H2O
-	CoCl2:6H2O = Co+2 + 2Cl- + 6H2O
-	log_k	2.5365
-	delta_h	8.0598	kJ
+	CoCl2:6H2O = Co+2 + 2 Cl- + 6 H2O
+	log_k 2.5365
+	delta_h 8.0598 kJ
 (Co(NH3)6)Cl3
-	(Co(NH3)6)Cl3 + 6H+ = Co+3 + 6NH4+ + 3Cl-
-	log_k	20.0317
-	delta_h	-33.1	kJ
+	(Co(NH3)6)Cl3 + 6 H+ = Co+3 + 6 NH4+ + 3 Cl-
+	log_k 20.0317
+	delta_h -33.1 kJ
 (Co(NH3)5OH2)Cl3
-	(Co(NH3)5OH2)Cl3 + 5H+ = Co+3 + 5NH4+ + 3Cl- + H2O
-	log_k	11.7351
-	delta_h	-25.37	kJ
+	(Co(NH3)5OH2)Cl3 + 5 H+ = Co+3 + 5 NH4+ + 3 Cl- + H2O
+	log_k 11.7351
+	delta_h -25.37 kJ
 (Co(NH3)5Cl)Cl2
-	(Co(NH3)5Cl)Cl2 + 5H+ = Co+3 + 5NH4+ + 3Cl-
-	log_k	4.5102
-	delta_h	-10.74	kJ
+	(Co(NH3)5Cl)Cl2 + 5 H+ = Co+3 + 5 NH4+ + 3 Cl-
+	log_k 4.5102
+	delta_h -10.74 kJ
 Fe(OH)2.7Cl.3
-	Fe(OH)2.7Cl.3 + 2.7H+ = Fe+3 + 2.7H2O + 0.3Cl-
-	log_k	-3.04
-	delta_h	-0	kJ
+	Fe(OH)2.7Cl.3 + 2.7 H+ = Fe+3 + 2.7 H2O + 0.3 Cl-
+	log_k -3.04
+	delta_h -0 kJ
 MnCl2:4H2O
-	MnCl2:4H2O = Mn+2 + 2Cl- + 4H2O
-	log_k	2.7151
-	delta_h	-10.83	kJ
+	MnCl2:4H2O = Mn+2 + 2 Cl- + 4 H2O
+	log_k 2.7151
+	delta_h -10.83 kJ
 CrCl2
-	CrCl2 = Cr+2 + 2Cl-
-	log_k	14.0917
-	delta_h	-110.76	kJ
+	CrCl2 = Cr+2 + 2 Cl-
+	log_k 14.0917
+	delta_h -110.76 kJ
 CrCl3
-	CrCl3 + 2H2O = Cr(OH)2+ + 3Cl- + 2H+
-	log_k	15.1145
-	delta_h	-121.08	kJ
+	CrCl3 + 2 H2O = Cr(OH)2+ + 3 Cl- + 2 H+
+	log_k 15.1145
+	delta_h -121.08 kJ
 VCl2
-	VCl2 = V+3 + 2Cl- + e-
-	log_k	18.8744
-	delta_h	-141.16	kJ
+	VCl2 = V+3 + 2 Cl- + e-
+	log_k 18.8744
+	delta_h -141.16 kJ
 VCl3
-	VCl3 = V+3 + 3Cl-
-	log_k	23.4326
-	delta_h	-179.54	kJ
+	VCl3 = V+3 + 3 Cl-
+	log_k 23.4326
+	delta_h -179.54 kJ
 VOCl
-	VOCl + 2H+ = V+3 + Cl- + H2O
-	log_k	11.1524
-	delta_h	-104.91	kJ
+	VOCl + 2 H+ = V+3 + Cl- + H2O
+	log_k 11.1524
+	delta_h -104.91 kJ
 VOCl2
-	VOCl2 = VO+2 + 2Cl-
-	log_k	12.7603
-	delta_h	-117.76	kJ
+	VOCl2 = VO+2 + 2 Cl-
+	log_k 12.7603
+	delta_h -117.76 kJ
 VO2Cl
 	VO2Cl = VO2+ + Cl-
-	log_k	2.8413
-	delta_h	-40.28	kJ
+	log_k 2.8413
+	delta_h -40.28 kJ
 Halite
 	NaCl = Na+ + Cl-
-	log_k	1.6025
-	delta_h	3.7	kJ
+	log_k 1.6025
+	delta_h 3.7 kJ
 SbBr3
-	SbBr3 + 3H2O = Sb(OH)3 + 3Br- + 3H+
-	log_k	0.9689
-	delta_h	-20.94	kJ
+	SbBr3 + 3 H2O = Sb(OH)3 + 3 Br- + 3 H+
+	log_k 0.9689
+	delta_h -20.94 kJ
 SnBr2
-	SnBr2 + 2H2O = Sn(OH)2 + 2H+ + 2Br-
-	log_k	-9.5443
-	delta_h	-0	kJ
+	SnBr2 + 2 H2O = Sn(OH)2 + 2 H+ + 2 Br-
+	log_k -9.5443
+	delta_h -0 kJ
 SnBr4
-	SnBr4 + 6H2O = Sn(OH)6-2 + 6H+ + 4Br-
-	log_k	-28.8468
-	delta_h	-0	kJ
+	SnBr4 + 6 H2O = Sn(OH)6-2 + 6 H+ + 4 Br-
+	log_k -28.8468
+	delta_h -0 kJ
 PbBr2
-	PbBr2 = Pb+2 + 2Br-
-	log_k	-5.3
-	delta_h	35.499	kJ
+	PbBr2 = Pb+2 + 2 Br-
+	log_k -5.3
+	delta_h 35.499 kJ
 PbBrF
 	PbBrF = Pb+2 + Br- + F-
-	log_k	-8.49
-	delta_h	-0	kJ
+	log_k -8.49
+	delta_h -0 kJ
 TlBr
 	TlBr = Tl+ + Br-
-	log_k	-5.44
-	delta_h	54	kJ
+	log_k -5.44
+	delta_h 54 kJ
 ZnBr2:2H2O
-	ZnBr2:2H2O = Zn+2 + 2Br- + 2H2O
-	log_k	5.2005
-	delta_h	-30.67	kJ
+	ZnBr2:2H2O = Zn+2 + 2 Br- + 2 H2O
+	log_k 5.2005
+	delta_h -30.67 kJ
 CdBr2:4H2O
-	CdBr2:4H2O = Cd+2 + 2Br- + 4H2O
-	log_k	-2.425
-	delta_h	30.5001	kJ
+	CdBr2:4H2O = Cd+2 + 2 Br- + 4 H2O
+	log_k -2.425
+	delta_h 30.5001 kJ
 Hg2Br2
-	Hg2Br2 = Hg2+2 + 2Br-
-	log_k	-22.25
-	delta_h	133	kJ
+	Hg2Br2 = Hg2+2 + 2 Br-
+	log_k -22.25
+	delta_h 133 kJ
 HgBr2
-	HgBr2 + 2H2O = Hg(OH)2 + 2Br- + 2H+
-	log_k	-25.2734
-	delta_h	138.492	kJ
+	HgBr2 + 2 H2O = Hg(OH)2 + 2 Br- + 2 H+
+	log_k -25.2734
+	delta_h 138.492 kJ
 CuBr
 	CuBr = Cu+ + Br-
-	log_k	-8.3
-	delta_h	54.86	kJ
+	log_k -8.3
+	delta_h 54.86 kJ
 Cu2(OH)3Br
-	Cu2(OH)3Br + 3H+ = 2Cu+2 + 3H2O + Br-
-	log_k	7.9085
-	delta_h	-93.43	kJ
+	Cu2(OH)3Br + 3 H+ = 2 Cu+2 + 3 H2O + Br-
+	log_k 7.9085
+	delta_h -93.43 kJ
 Bromyrite
 	AgBr = Ag+ + Br-
-	log_k	-12.3
-	delta_h	84.5	kJ
+	log_k -12.3
+	delta_h 84.5 kJ
 (Co(NH3)6)Br3
-	(Co(NH3)6)Br3 + 6H+ = Co+3 + 6NH4+ + 3Br-
-	log_k	18.3142
-	delta_h	-21.1899	kJ
+	(Co(NH3)6)Br3 + 6 H+ = Co+3 + 6 NH4+ + 3 Br-
+	log_k 18.3142
+	delta_h -21.1899 kJ
 (Co(NH3)5Cl)Br2
-	(Co(NH3)5Cl)Br2 + 5H+ = Co+3 + 5NH4+ + Cl- + 2Br-
-	log_k	5.0295
-	delta_h	-6.4	kJ
+	(Co(NH3)5Cl)Br2 + 5 H+ = Co+3 + 5 NH4+ + Cl- + 2 Br-
+	log_k 5.0295
+	delta_h -6.4 kJ
 CrBr3
-	CrBr3 + 2H2O = Cr(OH)2+ + 3Br- + 2H+
-	log_k	19.9086
-	delta_h	-141.323	kJ
+	CrBr3 + 2 H2O = Cr(OH)2+ + 3 Br- + 2 H+
+	log_k 19.9086
+	delta_h -141.323 kJ
 AsI3
-	AsI3 + 3H2O = H3AsO3 + 3I- + 3H+
-	log_k	4.2307
-	delta_h	3.15	kJ
+	AsI3 + 3 H2O = H3AsO3 + 3 I- + 3 H+
+	log_k 4.2307
+	delta_h 3.15 kJ
 SbI3
-	SbI3 + 3H2O = Sb(OH)3 + 3H+ + 3I-
-	log_k	-0.538
-	delta_h	13.5896	kJ
+	SbI3 + 3 H2O = Sb(OH)3 + 3 H+ + 3 I-
+	log_k -0.538
+	delta_h 13.5896 kJ
 PbI2
-	PbI2 = Pb+2 + 2I-
-	log_k	-8.1
-	delta_h	62	kJ
+	PbI2 = Pb+2 + 2 I-
+	log_k -8.1
+	delta_h 62 kJ
 TlI
 	TlI = Tl+ + I-
-	log_k	-7.23
-	delta_h	75	kJ
+	log_k -7.23
+	delta_h 75 kJ
 ZnI2
-	ZnI2 = Zn+2 + 2I-
-	log_k	7.3055
-	delta_h	-58.92	kJ
+	ZnI2 = Zn+2 + 2 I-
+	log_k 7.3055
+	delta_h -58.92 kJ
 CdI2
-	CdI2 = Cd+2 + 2I-
-	log_k	-3.5389
-	delta_h	13.82	kJ
+	CdI2 = Cd+2 + 2 I-
+	log_k -3.5389
+	delta_h 13.82 kJ
 Hg2I2
-	Hg2I2 = Hg2+2 + 2I-
-	log_k	-28.34
-	delta_h	163	kJ
+	Hg2I2 = Hg2+2 + 2 I-
+	log_k -28.34
+	delta_h 163 kJ
 Coccinite
-	HgI2 + 2H2O = Hg(OH)2 + 2H+ + 2I-
-	log_k	-34.9525
-	delta_h	210.72	kJ
+	HgI2 + 2 H2O = Hg(OH)2 + 2 H+ + 2 I-
+	log_k -34.9525
+	delta_h 210.72 kJ
 HgI2:2NH3
-	HgI2:2NH3 + 2H2O = Hg(OH)2 + 2I- + 2NH4+
-	log_k	-16.2293
-	delta_h	132.18	kJ
+	HgI2:2NH3 + 2 H2O = Hg(OH)2 + 2 I- + 2 NH4+
+	log_k -16.2293
+	delta_h 132.18 kJ
 HgI2:6NH3
-	HgI2:6NH3 + 2H2O + 4H+ = Hg(OH)2 + 2I- + 6NH4+
-	log_k	33.7335
-	delta_h	-90.3599	kJ
+	HgI2:6NH3 + 2 H2O + 4 H+ = Hg(OH)2 + 2 I- + 6 NH4+
+	log_k 33.7335
+	delta_h -90.3599 kJ
 CuI
 	CuI = Cu+ + I-
-	log_k	-12
-	delta_h	82.69	kJ
+	log_k -12
+	delta_h 82.69 kJ
 Iodyrite
 	AgI = Ag+ + I-
-	log_k	-16.08
-	delta_h	110	kJ
+	log_k -16.08
+	delta_h 110 kJ
 (Co(NH3)6)I3
-	(Co(NH3)6)I3 + 6H+ = Co+3 + 6NH4+ + 3I-
-	log_k	16.5831
-	delta_h	-9.6999	kJ
+	(Co(NH3)6)I3 + 6 H+ = Co+3 + 6 NH4+ + 3 I-
+	log_k 16.5831
+	delta_h -9.6999 kJ
 (Co(NH3)5Cl)I2
-	(Co(NH3)5Cl)I2 + 5H+ = Co+3 + 5NH4+ + Cl- + 2I-
-	log_k	5.5981
-	delta_h	0.66	kJ
+	(Co(NH3)5Cl)I2 + 5 H+ = Co+3 + 5 NH4+ + Cl- + 2 I-
+	log_k 5.5981
+	delta_h 0.66 kJ
 CrI3
-	CrI3 + 2H2O = Cr(OH)2+ + 3I- + 2H+
-	log_k	20.4767
-	delta_h	-134.419	kJ
+	CrI3 + 2 H2O = Cr(OH)2+ + 3 I- + 2 H+
+	log_k 20.4767
+	delta_h -134.419 kJ
 Cerussite
 	PbCO3 = Pb+2 + CO3-2
-	log_k	-13.13
-	delta_h	24.79	kJ
+	log_k -13.13
+	delta_h 24.79 kJ
 Pb2OCO3
-	Pb2OCO3 + 2H+ = 2Pb+2 + H2O + CO3-2
-	log_k	-0.5578
-	delta_h	-40.8199	kJ
+	Pb2OCO3 + 2 H+ = 2 Pb+2 + H2O + CO3-2
+	log_k -0.5578
+	delta_h -40.8199 kJ
 Pb3O2CO3
-	Pb3O2CO3 + 4H+ = 3Pb+2 + CO3-2 + 2H2O
-	log_k	11.02
-	delta_h	-110.583	kJ
+	Pb3O2CO3 + 4 H+ = 3 Pb+2 + CO3-2 + 2 H2O
+	log_k 11.02
+	delta_h -110.583 kJ
 Hydrocerussite
-	Pb3(OH)2(CO3)2 + 2H+ = 3Pb+2 + 2H2O + 2CO3-2
-	log_k	-18.7705
-	delta_h	-0	kJ
+	Pb3(OH)2(CO3)2 + 2 H+ = 3 Pb+2 + 2 H2O + 2 CO3-2
+	log_k -18.7705
+	delta_h -0 kJ
 Pb10(OH)6O(CO3)6
-	Pb10(OH)6O(CO3)6 + 8H+ = 10Pb+2 + 6CO3-2 + 7H2O
-	log_k	-8.76
-	delta_h	-0	kJ
+	Pb10(OH)6O(CO3)6 + 8 H+ = 10 Pb+2 + 6 CO3-2 + 7 H2O
+	log_k -8.76
+	delta_h -0 kJ
 Tl2CO3
-	Tl2CO3 = 2Tl+ + CO3-2
-	log_k	-3.8367
-	delta_h	35.49	kJ
+	Tl2CO3 = 2 Tl+ + CO3-2
+	log_k -3.8367
+	delta_h 35.49 kJ
 Smithsonite
 	ZnCO3 = Zn+2 + CO3-2
-	log_k	-10
-	delta_h	-15.84	kJ
+	log_k -10
+	delta_h -15.84 kJ
 ZnCO3:1H2O
-	ZnCO3:1H2O = Zn+2 + CO3-2 + H2O
-	log_k	-10.26
-	delta_h	-0	kJ
+	ZnCO3:H2O = Zn+2 + CO3-2 + H2O
+	log_k -10.26
+	delta_h -0 kJ
 Otavite
 	CdCO3 = Cd+2 + CO3-2
-	log_k	-12
-	delta_h	-0.55	kJ
+	log_k -12
+	delta_h -0.55 kJ
 Hg2CO3
 	Hg2CO3 = Hg2+2 + CO3-2
-	log_k	-16.05
-	delta_h	45.14	kJ
+	log_k -16.05
+	delta_h 45.14 kJ
 Hg3O2CO3
-	Hg3O2CO3 + 4H2O = 3Hg(OH)2 + 2H+ + CO3-2
-	log_k	-29.682
-	delta_h	-0	kJ
+	Hg3O2CO3 + 4 H2O = 3 Hg(OH)2 + 2 H+ + CO3-2
+	log_k -29.682
+	delta_h -0 kJ
 CuCO3
 	CuCO3 = Cu+2 + CO3-2
-	log_k	-11.5
-	delta_h	-0	kJ
+	log_k -11.5
+	delta_h -0 kJ
 Malachite
-	Cu2(OH)2CO3 + 2H+ = 2Cu+2 + 2H2O + CO3-2
-	log_k	-5.306
-	delta_h	76.38	kJ
+	Cu2(OH)2CO3 + 2 H+ = 2 Cu+2 + 2 H2O + CO3-2
+	log_k -5.306
+	delta_h 76.38 kJ
 Azurite
-	Cu3(OH)2(CO3)2 + 2H+ = 3Cu+2 + 2H2O + 2CO3-2
-	log_k	-16.906
-	delta_h	-95.22	kJ
+	Cu3(OH)2(CO3)2 + 2 H+ = 3 Cu+2 + 2 H2O + 2 CO3-2
+	log_k -16.906
+	delta_h -95.22 kJ
 Ag2CO3
-	Ag2CO3 = 2Ag+ + CO3-2
-	log_k	-11.09
-	delta_h	42.15	kJ
+	Ag2CO3 = 2 Ag+ + CO3-2
+	log_k -11.09
+	delta_h 42.15 kJ
 NiCO3
 	NiCO3 = Ni+2 + CO3-2
-	log_k	-6.87
-	delta_h	-41.589	kJ
+	log_k -6.87
+	delta_h -41.589 kJ
 CoCO3
 	CoCO3 = Co+2 + CO3-2
-	log_k	-9.98
-	delta_h	-12.7612	kJ
+	log_k -9.98
+	delta_h -12.7612 kJ
 Siderite
 	FeCO3 = Fe+2 + CO3-2
-	log_k	-10.24
-	delta_h	-16	kJ
+	log_k -10.24
+	delta_h -16 kJ
 Rhodochrosite
 	MnCO3 = Mn+2 + CO3-2
-	log_k	-10.58
-	delta_h	-1.88	kJ
+	log_k -10.58
+	delta_h -1.88 kJ
 Rutherfordine
 	UO2CO3 = UO2+2 + CO3-2
-	log_k	-14.5
-	delta_h	-3.03	kJ
+	log_k -14.5
+	delta_h -3.03 kJ
 Artinite
-	MgCO3:Mg(OH)2:3H2O + 2H+ = 2Mg+2 + CO3-2 + 5H2O
-	log_k	9.6
-	delta_h	-120.257	kJ
+	MgCO3:Mg(OH)2:3H2O + 2 H+ = 2 Mg+2 + CO3-2 + 5 H2O
+	log_k 9.6
+	delta_h -120.257 kJ
 Hydromagnesite
-	Mg5(CO3)4(OH)2:4H2O + 2H+ = 5Mg+2 + 4CO3-2 + 6H2O
-	log_k	-8.766
-	delta_h	-218.447	kJ
+	Mg5(CO3)4(OH)2:4H2O + 2 H+ = 5 Mg+2 + 4 CO3-2 + 6 H2O
+	log_k -8.766
+	delta_h -218.447 kJ
 Magnesite
 	MgCO3 = Mg+2 + CO3-2
-	log_k	-7.46
-	delta_h	20	kJ
+	log_k -7.46
+	delta_h 20 kJ
 Nesquehonite
-	MgCO3:3H2O = Mg+2 + CO3-2 + 3H2O
-	log_k	-4.67
-	delta_h	-24.2212	kJ
+	MgCO3:3H2O = Mg+2 + CO3-2 + 3 H2O
+	log_k -4.67
+	delta_h -24.2212 kJ
 Aragonite
 	CaCO3 = Ca+2 + CO3-2
-	log_k	-8.3
-	delta_h	-12	kJ
+	log_k -8.3
+	delta_h -12 kJ
 Calcite
 	CaCO3 = Ca+2 + CO3-2
-	log_k	-8.48
-	delta_h	-8	kJ
+	log_k -8.48
+	delta_h -8 kJ
 Dolomite(ordered)
-	CaMg(CO3)2 = Ca+2 + Mg+2 + 2CO3-2
-	log_k	-17.09
-	delta_h	-39.5	kJ
+	CaMg(CO3)2 = Ca+2 + Mg+2 + 2 CO3-2
+	log_k -17.09
+	delta_h -39.5 kJ
 Dolomite(disordered)
-	CaMg(CO3)2 = Ca+2 + Mg+2 + 2CO3-2
-	log_k	-16.54
-	delta_h	-46.4	kJ
+	CaMg(CO3)2 = Ca+2 + Mg+2 + 2 CO3-2
+	log_k -16.54
+	delta_h -46.4 kJ
 Huntite
-	CaMg3(CO3)4 = 3Mg+2 + Ca+2 + 4CO3-2
-	log_k	-29.968
-	delta_h	-107.78	kJ
+	CaMg3(CO3)4 = 3 Mg+2 + Ca+2 + 4 CO3-2
+	log_k -29.968
+	delta_h -107.78 kJ
 Strontianite
 	SrCO3 = Sr+2 + CO3-2
-	log_k	-9.27
-	delta_h	-0	kJ
+	log_k -9.27
+	delta_h -0 kJ
 Witherite
 	BaCO3 = Ba+2 + CO3-2
-	log_k	-8.57
-	delta_h	4	kJ
+	log_k -8.57
+	delta_h 4 kJ
 Thermonatrite
-	Na2CO3:H2O = 2Na+ + CO3-2 + H2O
-	log_k	0.637
-	delta_h	-10.4799	kJ
+	Na2CO3:H2O = 2 Na+ + CO3-2 + H2O
+	log_k 0.637
+	delta_h -10.4799 kJ
 TlNO3
 	TlNO3 = Tl+ + NO3-
-	log_k	-1.6127
-	delta_h	42.44	kJ
+	log_k -1.6127
+	delta_h 42.44 kJ
 Zn(NO3)2:6H2O
-	Zn(NO3)2:6H2O = Zn+2 + 2NO3- + 6H2O
-	log_k	3.3153
-	delta_h	24.5698	kJ
+	Zn(NO3)2:6H2O = Zn+2 + 2 NO3- + 6 H2O
+	log_k 3.3153
+	delta_h 24.5698 kJ
 Cu2(OH)3NO3
-	Cu2(OH)3NO3 + 3H+ = 2Cu+2 + 3H2O + NO3-
-	log_k	9.251
-	delta_h	-72.5924	kJ
+	Cu2(OH)3NO3 + 3 H+ = 2 Cu+2 + 3 H2O + NO3-
+	log_k 9.251
+	delta_h -72.5924 kJ
 (Co(NH3)6)(NO3)3
-	(Co(NH3)6)(NO3)3 + 6H+ = Co+3 + 6NH4+ + 3NO3-
-	log_k	17.9343
-	delta_h	1.59	kJ
+	(Co(NH3)6)(NO3)3 + 6 H+ = Co+3 + 6 NH4+ + 3 NO3-
+	log_k 17.9343
+	delta_h 1.59 kJ
 (Co(NH3)5Cl)(NO3)2
-	(Co(NH3)5Cl)(NO3)2 + 5H+ = Co+3 + 5NH4+ + Cl- + 2NO3-
-	log_k	6.2887
-	delta_h	6.4199	kJ
+	(Co(NH3)5Cl)(NO3)2 + 5 H+ = Co+3 + 5 NH4+ + Cl- + 2 NO3-
+	log_k 6.2887
+	delta_h 6.4199 kJ
 UO2(NO3)2
-	UO2(NO3)2 = UO2+2 + 2NO3-
-	log_k	12.1476
-	delta_h	-83.3999	kJ
+	UO2(NO3)2 = UO2+2 + 2 NO3-
+	log_k 12.1476
+	delta_h -83.3999 kJ
 UO2(NO3)2:2H2O
-	UO2(NO3)2:2H2O = UO2+2 + 2NO3- + 2H2O
-	log_k	4.851
-	delta_h	-25.355	kJ
+	UO2(NO3)2:2H2O = UO2+2 + 2 NO3- + 2 H2O
+	log_k 4.851
+	delta_h -25.355 kJ
 UO2(NO3)2:3H2O
-	UO2(NO3)2:3H2O = UO2+2 + 2NO3- + 3H2O
-	log_k	3.39
-	delta_h	-9.1599	kJ
+	UO2(NO3)2:3H2O = UO2+2 + 2 NO3- + 3 H2O
+	log_k 3.39
+	delta_h -9.1599 kJ
 UO2(NO3)2:6H2O
-	UO2(NO3)2:6H2O = UO2+2 + 2NO3- + 6H2O
-	log_k	2.0464
-	delta_h	20.8201	kJ
+	UO2(NO3)2:6H2O = UO2+2 + 2 NO3- + 6 H2O
+	log_k 2.0464
+	delta_h 20.8201 kJ
 Pb(BO2)2
-	Pb(BO2)2 + 2H2O + 2H+ = Pb+2 + 2H3BO3
-	log_k	6.5192
-	delta_h	-15.6119	kJ
+	Pb(BO2)2 + 2 H2O + 2 H+ = Pb+2 + 2 H3BO3
+	log_k 6.5192
+	delta_h -15.6119 kJ
 Zn(BO2)2
-	Zn(BO2)2 + 2H2O + 2H+ = Zn+2 + 2H3BO3
-	log_k	8.29
-	delta_h	-0	kJ
+	Zn(BO2)2 + 2 H2O + 2 H+ = Zn+2 + 2 H3BO3
+	log_k 8.29
+	delta_h -0 kJ
 Cd(BO2)2
-	Cd(BO2)2 + 2H2O + 2H+ = Cd+2 + 2H3BO3
-	log_k	9.84
-	delta_h	-0	kJ
+	Cd(BO2)2 + 2 H2O + 2 H+ = Cd+2 + 2 H3BO3
+	log_k 9.84
+	delta_h -0 kJ
 Co(BO2)2
-	Co(BO2)2 + 2H2O + 2H+ = Co+2 + 2H3BO3
-	log_k	27.0703
-	delta_h	-0	kJ
+	Co(BO2)2 + 2 H2O + 2 H+ = Co+2 + 2 H3BO3
+	log_k 27.0703
+	delta_h -0 kJ
 SnSO4
-	SnSO4 + 2H2O = Sn(OH)2 + 2H+ + SO4-2
-	log_k	-56.9747
-	delta_h	-0	kJ
+	SnSO4 + 2 H2O = Sn(OH)2 + 2 H+ + SO4-2
+	log_k -56.9747
+	delta_h -0 kJ
 Sn(SO4)2
-	Sn(SO4)2 + 6H2O = Sn(OH)6-2 + 6H+ + 2SO4-2
-	log_k	-15.2123
-	delta_h	-0	kJ
+	Sn(SO4)2 + 6 H2O = Sn(OH)6-2 + 6 H+ + 2 SO4-2
+	log_k -15.2123
+	delta_h -0 kJ
 Larnakite
-	PbO:PbSO4 + 2H+ = 2Pb+2 + SO4-2 + H2O
-	log_k	-0.4344
-	delta_h	-21.83	kJ
+	PbO:PbSO4 + 2 H+ = 2 Pb+2 + SO4-2 + H2O
+	log_k -0.4344
+	delta_h -21.83 kJ
 Pb3O2SO4
-	Pb3O2SO4 + 4H+ = 3Pb+2 + SO4-2 + 2H2O
-	log_k	10.6864
-	delta_h	-79.14	kJ
+	Pb3O2SO4 + 4 H+ = 3 Pb+2 + SO4-2 + 2 H2O
+	log_k 10.6864
+	delta_h -79.14 kJ
 Pb4O3SO4
-	Pb4O3SO4 + 6H+ = 4Pb+2 + SO4-2 + 3H2O
-	log_k	21.8772
-	delta_h	-136.45	kJ
+	Pb4O3SO4 + 6 H+ = 4 Pb+2 + SO4-2 + 3 H2O
+	log_k 21.8772
+	delta_h -136.45 kJ
 Anglesite
 	PbSO4 = Pb+2 + SO4-2
-	log_k	-7.79
-	delta_h	12	kJ
+	log_k -7.79
+	delta_h 12 kJ
 Pb4(OH)6SO4
-	Pb4(OH)6SO4 + 6H+ = 4Pb+2 + SO4-2 + 6H2O
-	log_k	21.1
-	delta_h	-0	kJ
+	Pb4(OH)6SO4 + 6 H+ = 4 Pb+2 + SO4-2 + 6 H2O
+	log_k 21.1
+	delta_h -0 kJ
 AlOHSO4
 	AlOHSO4 + H+ = Al+3 + SO4-2 + H2O
-	log_k	-3.23
-	delta_h	-0	kJ
+	log_k -3.23
+	delta_h -0 kJ
 Al4(OH)10SO4
-	Al4(OH)10SO4 + 10H+ = 4Al+3 + SO4-2 + 10H2O
-	log_k	22.7
-	delta_h	-0	kJ
+	Al4(OH)10SO4 + 10 H+ = 4 Al+3 + SO4-2 + 10 H2O
+	log_k 22.7
+	delta_h -0 kJ
 Tl2SO4
-	Tl2SO4 = 2Tl+ + SO4-2
-	log_k	-3.7868
-	delta_h	33.1799	kJ
+	Tl2SO4 = 2 Tl+ + SO4-2
+	log_k -3.7868
+	delta_h 33.1799 kJ
 Zn2(OH)2SO4
-	Zn2(OH)2SO4 + 2H+ = 2Zn+2 + 2H2O + SO4-2
-	log_k	7.5
-	delta_h	-0	kJ
+	Zn2(OH)2SO4 + 2 H+ = 2 Zn+2 + 2 H2O + SO4-2
+	log_k 7.5
+	delta_h -0 kJ
 Zn4(OH)6SO4
-	Zn4(OH)6SO4 + 6H+ = 4Zn+2 + 6H2O + SO4-2
-	log_k	28.4
-	delta_h	-0	kJ
+	Zn4(OH)6SO4 + 6 H+ = 4 Zn+2 + 6 H2O + SO4-2
+	log_k 28.4
+	delta_h -0 kJ
 Zn3O(SO4)2
-	Zn3O(SO4)2 + 2H+ = 3Zn+2 + 2SO4-2 + H2O
-	log_k	18.9135
-	delta_h	-258.08	kJ
+	Zn3O(SO4)2 + 2 H+ = 3 Zn+2 + 2 SO4-2 + H2O
+	log_k 18.9135
+	delta_h -258.08 kJ
 Zincosite
 	ZnSO4 = Zn+2 + SO4-2
-	log_k	3.9297
-	delta_h	-82.586	kJ
+	log_k 3.9297
+	delta_h -82.586 kJ
 ZnSO4:1H2O
-	ZnSO4:1H2O = Zn+2 + SO4-2 + H2O
-	log_k	-0.638
-	delta_h	-44.0699	kJ
+	ZnSO4:H2O = Zn+2 + SO4-2 + H2O
+	log_k -0.638
+	delta_h -44.0699 kJ
 Bianchite
-	ZnSO4:6H2O = Zn+2 + SO4-2 + 6H2O
-	log_k	-1.765
-	delta_h	-0.6694	kJ
+	ZnSO4:6H2O = Zn+2 + SO4-2 + 6 H2O
+	log_k -1.765
+	delta_h -0.6694 kJ
 Goslarite
-	ZnSO4:7H2O = Zn+2 + SO4-2 + 7H2O
-	log_k	-2.0112
-	delta_h	14.21	kJ
+	ZnSO4:7H2O = Zn+2 + SO4-2 + 7 H2O
+	log_k -2.0112
+	delta_h 14.21 kJ
 Cd3(OH)4SO4
-	Cd3(OH)4SO4 + 4H+ = 3Cd+2 + 4H2O + SO4-2
-	log_k	22.56
-	delta_h	-0	kJ
+	Cd3(OH)4SO4 + 4 H+ = 3 Cd+2 + 4 H2O + SO4-2
+	log_k 22.56
+	delta_h -0 kJ
 Cd3(OH)2(SO4)2
-	Cd3(OH)2(SO4)2 + 2H+ = 3Cd+2 + 2H2O + 2SO4-2
-	log_k	6.71
-	delta_h	-0	kJ
+	Cd3(OH)2(SO4)2 + 2 H+ = 3 Cd+2 + 2 H2O + 2 SO4-2
+	log_k 6.71
+	delta_h -0 kJ
 Cd4(OH)6SO4
-	Cd4(OH)6SO4 + 6H+ = 4Cd+2 + 6H2O + SO4-2
-	log_k	28.4
-	delta_h	-0	kJ
+	Cd4(OH)6SO4 + 6 H+ = 4 Cd+2 + 6 H2O + SO4-2
+	log_k 28.4
+	delta_h -0 kJ
 CdSO4
 	CdSO4 = Cd+2 + SO4-2
-	log_k	-0.1722
-	delta_h	-51.98	kJ
+	log_k -0.1722
+	delta_h -51.98 kJ
 CdSO4:1H2O
-	CdSO4:1H2O = Cd+2 + SO4-2 + H2O
-	log_k	-1.7261
-	delta_h	-31.5399	kJ
+	CdSO4:H2O = Cd+2 + SO4-2 + H2O
+	log_k -1.7261
+	delta_h -31.5399 kJ
 CdSO4:2.67H2O
-	CdSO4:2.67H2O = Cd+2 + SO4-2 + 2.67H2O
-	log_k	-1.873
-	delta_h	-17.9912	kJ
+	CdSO4:2.67H2O = Cd+2 + SO4-2 + 2.67 H2O
+	log_k -1.873
+	delta_h -17.9912 kJ
 Hg2SO4
 	Hg2SO4 = Hg2+2 + SO4-2
-	log_k	-6.13
-	delta_h	5.4	kJ
+	log_k -6.13
+	delta_h 5.4 kJ
 HgSO4
-	HgSO4 + 2H2O = Hg(OH)2 + SO4-2 + 2H+
-	log_k	-9.4189
-	delta_h	14.6858	kJ
+	HgSO4 + 2 H2O = Hg(OH)2 + SO4-2 + 2 H+
+	log_k -9.4189
+	delta_h 14.6858 kJ
 Cu2SO4
-	Cu2SO4 = 2Cu+ + SO4-2
-	log_k	-1.95
-	delta_h	-19.079	kJ
+	Cu2SO4 = 2 Cu+ + SO4-2
+	log_k -1.95
+	delta_h -19.079 kJ
 Antlerite
-	Cu3(OH)4SO4 + 4H+ = 3Cu+2 + 4H2O + SO4-2
-	log_k	8.788
-	delta_h	-0	kJ
+	Cu3(OH)4SO4 + 4 H+ = 3 Cu+2 + 4 H2O + SO4-2
+	log_k 8.788
+	delta_h -0 kJ
 Brochantite
-	Cu4(OH)6SO4 + 6H+ = 4Cu+2 + 6H2O + SO4-2
-	log_k	15.222
-	delta_h	-202.86	kJ
+	Cu4(OH)6SO4 + 6 H+ = 4 Cu+2 + 6 H2O + SO4-2
+	log_k 15.222
+	delta_h -202.86 kJ
 Langite
-	Cu4(OH)6SO4:H2O + 6H+ = 4Cu+2 + 7H2O + SO4-2
-	log_k	17.4886
-	delta_h	-165.55	kJ
+	Cu4(OH)6SO4:H2O + 6 H+ = 4 Cu+2 + 7 H2O + SO4-2
+	log_k 17.4886
+	delta_h -165.55 kJ
 CuOCuSO4
-	CuOCuSO4 + 2H+ = 2Cu+2 + H2O + SO4-2
-	log_k	10.3032
-	delta_h	-137.777	kJ
+	CuOCuSO4 + 2 H+ = 2 Cu+2 + H2O + SO4-2
+	log_k 10.3032
+	delta_h -137.777 kJ
 CuSO4
 	CuSO4 = Cu+2 + SO4-2
-	log_k	2.9395
-	delta_h	-73.04	kJ
+	log_k 2.9395
+	delta_h -73.04 kJ
 Chalcanthite
-	CuSO4:5H2O = Cu+2 + SO4-2 + 5H2O
-	log_k	-2.64
-	delta_h	6.025	kJ
+	CuSO4:5H2O = Cu+2 + SO4-2 + 5 H2O
+	log_k -2.64
+	delta_h 6.025 kJ
 Ag2SO4
-	Ag2SO4 = 2Ag+ + SO4-2
-	log_k	-4.82
-	delta_h	17	kJ
+	Ag2SO4 = 2 Ag+ + SO4-2
+	log_k -4.82
+	delta_h 17 kJ
 Ni4(OH)6SO4
-	Ni4(OH)6SO4 + 6H+ = 4Ni+2 + SO4-2 + 6H2O
-	log_k	32
-	delta_h	-0	kJ
+	Ni4(OH)6SO4 + 6 H+ = 4 Ni+2 + SO4-2 + 6 H2O
+	log_k 32
+	delta_h -0 kJ
 Retgersite
-	NiSO4:6H2O = Ni+2 + SO4-2 + 6H2O
-	log_k	-2.04
-	delta_h	4.6024	kJ
+	NiSO4:6H2O = Ni+2 + SO4-2 + 6 H2O
+	log_k -2.04
+	delta_h 4.6024 kJ
 Morenosite
-	NiSO4:7H2O = Ni+2 + SO4-2 + 7H2O
-	log_k	-2.1449
-	delta_h	12.1802	kJ
+	NiSO4:7H2O = Ni+2 + SO4-2 + 7 H2O
+	log_k -2.1449
+	delta_h 12.1802 kJ
 CoSO4
 	CoSO4 = Co+2 + SO4-2
-	log_k	2.8024
-	delta_h	-79.277	kJ
+	log_k 2.8024
+	delta_h -79.277 kJ
 CoSO4:6H2O
-	CoSO4:6H2O = Co+2 + SO4-2 + 6H2O
-	log_k	-2.4726
-	delta_h	1.0801	kJ
+	CoSO4:6H2O = Co+2 + SO4-2 + 6 H2O
+	log_k -2.4726
+	delta_h 1.0801 kJ
 Melanterite
-	FeSO4:7H2O = Fe+2 + SO4-2 + 7H2O
-	log_k	-2.209
-	delta_h	20.5	kJ
+	FeSO4:7H2O = Fe+2 + SO4-2 + 7 H2O
+	log_k -2.209
+	delta_h 20.5 kJ
 Fe2(SO4)3
-	Fe2(SO4)3 = 2Fe+3 + 3SO4-2
-	log_k	-3.7343
-	delta_h	-242.028	kJ
+	Fe2(SO4)3 = 2 Fe+3 + 3 SO4-2
+	log_k -3.7343
+	delta_h -242.028 kJ
 H-Jarosite
-	(H3O)Fe3(SO4)2(OH)6 + 5H+ = 3Fe+3 + 2SO4-2 + 7H2O
-	log_k	-12.1
-	delta_h	-230.748	kJ
+	(H3O)Fe3(SO4)2(OH)6 + 5 H+ = 3 Fe+3 + 2 SO4-2 + 7 H2O
+	log_k -12.1
+	delta_h -230.748 kJ
 Na-Jarosite
-	NaFe3(SO4)2(OH)6 + 6H+ = Na+ + 3Fe+3 + 2SO4-2 + 6H2O
-	log_k	-11.2
-	delta_h	-151.377	kJ
+	NaFe3(SO4)2(OH)6 + 6 H+ = Na+ + 3 Fe+3 + 2 SO4-2 + 6 H2O
+	log_k -11.2
+	delta_h -151.377 kJ
 K-Jarosite
-	KFe3(SO4)2(OH)6 + 6H+ = K+ + 3Fe+3 + 2SO4-2 + 6H2O
-	log_k	-14.8
-	delta_h	-130.875	kJ
+	KFe3(SO4)2(OH)6 + 6 H+ = K+ + 3 Fe+3 + 2 SO4-2 + 6 H2O
+	log_k -14.8
+	delta_h -130.875 kJ
 MnSO4
 	MnSO4 = Mn+2 + SO4-2
-	log_k	2.5831
-	delta_h	-64.8401	kJ
+	log_k 2.5831
+	delta_h -64.8401 kJ
 Mn2(SO4)3
-	Mn2(SO4)3 = 2Mn+3 + 3SO4-2
-	log_k	-5.711
-	delta_h	-163.427	kJ
+	Mn2(SO4)3 = 2 Mn+3 + 3 SO4-2
+	log_k -5.711
+	delta_h -163.427 kJ
 VOSO4
 	VOSO4 = VO+2 + SO4-2
-	log_k	3.6097
-	delta_h	-86.7401	kJ
+	log_k 3.6097
+	delta_h -86.7401 kJ
 Epsomite
-	MgSO4:7H2O = Mg+2 + SO4-2 + 7H2O
-	log_k	-2.1265
-	delta_h	11.5601	kJ
+	MgSO4:7H2O = Mg+2 + SO4-2 + 7 H2O
+	log_k -2.1265
+	delta_h 11.5601 kJ
 Anhydrite
 	CaSO4 = Ca+2 + SO4-2
-	log_k	-4.36
-	delta_h	-7.2	kJ
+	log_k -4.36
+	delta_h -7.2 kJ
 Gypsum
-	CaSO4:2H2O = Ca+2 + SO4-2 + 2H2O
-	log_k	-4.61
-	delta_h	1	kJ
+	CaSO4:2H2O = Ca+2 + SO4-2 + 2 H2O
+	log_k -4.61
+	delta_h 1 kJ
 Celestite
 	SrSO4 = Sr+2 + SO4-2
-	log_k	-6.62
-	delta_h	2	kJ
+	log_k -6.62
+	delta_h 2 kJ
 Barite
 	BaSO4 = Ba+2 + SO4-2
-	log_k	-9.98
-	delta_h	23	kJ
+	log_k -9.98
+	delta_h 23 kJ
 Mirabilite
-	Na2SO4:10H2O = 2Na+ + SO4-2 + 10H2O
-	log_k	-1.114
-	delta_h	79.4416	kJ
+	Na2SO4:10H2O = 2 Na+ + SO4-2 + 10 H2O
+	log_k -1.114
+	delta_h 79.4416 kJ
 Thenardite
-	Na2SO4 = 2Na+ + SO4-2
-	log_k	0.3217
-	delta_h	-9.121	kJ
+	Na2SO4 = 2 Na+ + SO4-2
+	log_k 0.3217
+	delta_h -9.121 kJ
 K-Alum
-	KAl(SO4)2:12H2O = K+ + Al+3 + 2SO4-2 + 12H2O
-	log_k	-5.17
-	delta_h	30.2085	kJ
+	KAl(SO4)2:12H2O = K+ + Al+3 + 2 SO4-2 + 12 H2O
+	log_k -5.17
+	delta_h 30.2085 kJ
 Alunite
-	KAl3(SO4)2(OH)6 + 6H+ = K+ + 3Al+3 + 2SO4-2 + 6H2O
-	log_k	-1.4
-	delta_h	-210	kJ
+	KAl3(SO4)2(OH)6 + 6 H+ = K+ + 3 Al+3 + 2 SO4-2 + 6 H2O
+	log_k -1.4
+	delta_h -210 kJ
 (NH4)2CrO4
-	(NH4)2CrO4 = CrO4-2 + 2NH4+
-	log_k	0.4046
-	delta_h	9.163	kJ
+	(NH4)2CrO4 = CrO4-2 + 2 NH4+
+	log_k 0.4046
+	delta_h 9.163 kJ
 PbCrO4
 	PbCrO4 = Pb+2 + CrO4-2
-	log_k	-12.6
-	delta_h	44.18	kJ
+	log_k -12.6
+	delta_h 44.18 kJ
 Tl2CrO4
-	Tl2CrO4 = 2Tl+ + CrO4-2
-	log_k	-12.01
-	delta_h	74.27	kJ
+	Tl2CrO4 = 2 Tl+ + CrO4-2
+	log_k -12.01
+	delta_h 74.27 kJ
 Hg2CrO4
 	Hg2CrO4 = Hg2+2 + CrO4-2
-	log_k	-8.7
-	delta_h	-0	kJ
+	log_k -8.7
+	delta_h -0 kJ
 CuCrO4
 	CuCrO4 = Cu+2 + CrO4-2
-	log_k	-5.44
-	delta_h	-0	kJ
+	log_k -5.44
+	delta_h -0 kJ
 Ag2CrO4
-	Ag2CrO4 = 2Ag+ + CrO4-2
-	log_k	-11.59
-	delta_h	62	kJ
+	Ag2CrO4 = 2 Ag+ + CrO4-2
+	log_k -11.59
+	delta_h 62 kJ
 MgCrO4
 	MgCrO4 = CrO4-2 + Mg+2
-	log_k	5.3801
-	delta_h	-88.9518	kJ
+	log_k 5.3801
+	delta_h -88.9518 kJ
 CaCrO4
 	CaCrO4 = Ca+2 + CrO4-2
-	log_k	-2.2657
-	delta_h	-26.945	kJ
+	log_k -2.2657
+	delta_h -26.945 kJ
 SrCrO4
 	SrCrO4 = Sr+2 + CrO4-2
-	log_k	-4.65
-	delta_h	-10.1253	kJ
+	log_k -4.65
+	delta_h -10.1253 kJ
 BaCrO4
 	BaCrO4 = Ba+2 + CrO4-2
-	log_k	-9.67
-	delta_h	33	kJ
+	log_k -9.67
+	delta_h 33 kJ
 Li2CrO4
-	Li2CrO4 = CrO4-2 + 2Li+
-	log_k	4.8568
-	delta_h	-45.2792	kJ
+	Li2CrO4 = CrO4-2 + 2 Li+
+	log_k 4.8568
+	delta_h -45.2792 kJ
 Na2CrO4
-	Na2CrO4 = CrO4-2 + 2Na+
-	log_k	2.9302
-	delta_h	-19.6301	kJ
+	Na2CrO4 = CrO4-2 + 2 Na+
+	log_k 2.9302
+	delta_h -19.6301 kJ
 Na2Cr2O7
-	Na2Cr2O7 + H2O = 2CrO4-2 + 2Na+ + 2H+
-	log_k	-9.8953
-	delta_h	22.1961	kJ
+	Na2Cr2O7 + H2O = 2 CrO4-2 + 2 Na+ + 2 H+
+	log_k -9.8953
+	delta_h 22.1961 kJ
 K2CrO4
-	K2CrO4 = CrO4-2 + 2K+
-	log_k	-0.5134
-	delta_h	18.2699	kJ
+	K2CrO4 = CrO4-2 + 2 K+
+	log_k -0.5134
+	delta_h 18.2699 kJ
 K2Cr2O7
-	K2Cr2O7 + H2O = 2CrO4-2 + 2K+ + 2H+
-	log_k	-17.2424
-	delta_h	80.7499	kJ
+	K2Cr2O7 + H2O = 2 CrO4-2 + 2 K+ + 2 H+
+	log_k -17.2424
+	delta_h 80.7499 kJ
 Hg2SeO3
 	Hg2SeO3 + H+ = Hg2+2 + HSeO3-
-	log_k	-4.657
-	delta_h	-0	kJ
+	log_k -4.657
+	delta_h -0 kJ
 HgSeO3
-	HgSeO3 + 2H2O = Hg(OH)2 + H+ + HSeO3-
-	log_k	-12.43
-	delta_h	-0	kJ
+	HgSeO3 + 2 H2O = Hg(OH)2 + H+ + HSeO3-
+	log_k -12.43
+	delta_h -0 kJ
 Ag2SeO3
-	Ag2SeO3 + H+ = 2Ag+ + HSeO3-
-	log_k	-7.15
-	delta_h	39.68	kJ
+	Ag2SeO3 + H+ = 2 Ag+ + HSeO3-
+	log_k -7.15
+	delta_h 39.68 kJ
 CuSeO3:2H2O
-	CuSeO3:2H2O + H+ = Cu+2 + HSeO3- + 2H2O
-	log_k	0.5116
-	delta_h	-36.861	kJ
+	CuSeO3:2H2O + H+ = Cu+2 + HSeO3- + 2 H2O
+	log_k 0.5116
+	delta_h -36.861 kJ
 NiSeO3:2H2O
-	NiSeO3:2H2O + H+ = HSeO3- + Ni+2 + 2H2O
-	log_k	2.8147
-	delta_h	-31.0034	kJ
+	NiSeO3:2H2O + H+ = HSeO3- + Ni+2 + 2 H2O
+	log_k 2.8147
+	delta_h -31.0034 kJ
 CoSeO3
 	CoSeO3 + H+ = Co+2 + HSeO3-
-	log_k	1.32
-	delta_h	-0	kJ
+	log_k 1.32
+	delta_h -0 kJ
 Fe2(SeO3)3:2H2O
-	Fe2(SeO3)3:2H2O + 3H+ = 3HSeO3- + 2Fe+3 + 2H2O
-	log_k	-20.6262
-	delta_h	-0	kJ
+	Fe2(SeO3)3:2H2O + 3 H+ = 3 HSeO3- + 2 Fe+3 + 2 H2O
+	log_k -20.6262
+	delta_h -0 kJ
 Fe2(OH)4SeO3
-	Fe2(OH)4SeO3 + 5H+ = HSeO3- + 2Fe+3 + 4H2O
-	log_k	1.5539
-	delta_h	-0	kJ
+	Fe2(OH)4SeO3 + 5 H+ = HSeO3- + 2 Fe+3 + 4 H2O
+	log_k 1.5539
+	delta_h -0 kJ
 MnSeO3
 	MnSeO3 + H+ = Mn+2 + HSeO3-
-	log_k	1.13
-	delta_h	-0	kJ
+	log_k 1.13
+	delta_h -0 kJ
 MnSeO3:2H2O
-	MnSeO3:2H2O + H+ = HSeO3- + Mn+2 + 2H2O
-	log_k	0.9822
-	delta_h	8.4935	kJ
+	MnSeO3:2H2O + H+ = HSeO3- + Mn+2 + 2 H2O
+	log_k 0.9822
+	delta_h 8.4935 kJ
 MgSeO3:6H2O
-	MgSeO3:6H2O + H+ = Mg+2 + HSeO3- + 6H2O
-	log_k	3.0554
-	delta_h	5.23	kJ
+	MgSeO3:6H2O + H+ = Mg+2 + HSeO3- + 6 H2O
+	log_k 3.0554
+	delta_h 5.23 kJ
 CaSeO3:2H2O
-	CaSeO3:2H2O + H+ = HSeO3- + Ca+2 + 2H2O
-	log_k	2.8139
-	delta_h	-19.4556	kJ
+	CaSeO3:2H2O + H+ = HSeO3- + Ca+2 + 2 H2O
+	log_k 2.8139
+	delta_h -19.4556 kJ
 SrSeO3
 	SrSeO3 + H+ = Sr+2 + HSeO3-
-	log_k	2.3
-	delta_h	-0	kJ
+	log_k 2.3
+	delta_h -0 kJ
 BaSeO3
 	BaSeO3 + H+ = Ba+2 + HSeO3-
-	log_k	1.83
-	delta_h	11.98	kJ
+	log_k 1.83
+	delta_h 11.98 kJ
 Na2SeO3:5H2O
-	Na2SeO3:5H2O + H+ = 2Na+ + HSeO3- + 5H2O
-	log_k	10.3
-	delta_h	-0	kJ
+	Na2SeO3:5H2O + H+ = 2 Na+ + HSeO3- + 5 H2O
+	log_k 10.3
+	delta_h -0 kJ
 PbSeO4
 	PbSeO4 = Pb+2 + SeO4-2
-	log_k	-6.84
-	delta_h	15	kJ
+	log_k -6.84
+	delta_h 15 kJ
 Tl2SeO4
-	Tl2SeO4 = 2Tl+ + SeO4-2
-	log_k	-4.1
-	delta_h	43	kJ
+	Tl2SeO4 = 2 Tl+ + SeO4-2
+	log_k -4.1
+	delta_h 43 kJ
 ZnSeO4:6H2O
-	ZnSeO4:6H2O = Zn+2 + SeO4-2 + 6H2O
-	log_k	-1.52
-	delta_h	-0	kJ
+	ZnSeO4:6H2O = Zn+2 + SeO4-2 + 6 H2O
+	log_k -1.52
+	delta_h -0 kJ
 CdSeO4:2H2O
-	CdSeO4:2H2O = Cd+2 + SeO4-2 + 2H2O
-	log_k	-1.85
-	delta_h	-0	kJ
+	CdSeO4:2H2O = Cd+2 + SeO4-2 + 2 H2O
+	log_k -1.85
+	delta_h -0 kJ
 Ag2SeO4
-	Ag2SeO4 = 2Ag+ + SeO4-2
-	log_k	-8.91
-	delta_h	-43.5	kJ
+	Ag2SeO4 = 2 Ag+ + SeO4-2
+	log_k -8.91
+	delta_h -43.5 kJ
 CuSeO4:5H2O
-	CuSeO4:5H2O = Cu+2 + SeO4-2 + 5H2O
-	log_k	-2.44
-	delta_h	-0	kJ
+	CuSeO4:5H2O = Cu+2 + SeO4-2 + 5 H2O
+	log_k -2.44
+	delta_h -0 kJ
 NiSeO4:6H2O
-	NiSeO4:6H2O = Ni+2 + SeO4-2 + 6H2O
-	log_k	-1.52
-	delta_h	-0	kJ
+	NiSeO4:6H2O = Ni+2 + SeO4-2 + 6 H2O
+	log_k -1.52
+	delta_h -0 kJ
 CoSeO4:6H2O
-	CoSeO4:6H2O = Co+2 + SeO4-2 + 6H2O
-	log_k	-1.53
-	delta_h	-0	kJ
+	CoSeO4:6H2O = Co+2 + SeO4-2 + 6 H2O
+	log_k -1.53
+	delta_h -0 kJ
 MnSeO4:5H2O
-	MnSeO4:5H2O = Mn+2 + SeO4-2 + 5H2O
-	log_k	-2.05
-	delta_h	-0	kJ
+	MnSeO4:5H2O = Mn+2 + SeO4-2 + 5 H2O
+	log_k -2.05
+	delta_h -0 kJ
 UO2SeO4:4H2O
-	UO2SeO4:4H2O = UO2+2 + SeO4-2 + 4H2O
-	log_k	-2.25
-	delta_h	-0	kJ
+	UO2SeO4:4H2O = UO2+2 + SeO4-2 + 4 H2O
+	log_k -2.25
+	delta_h -0 kJ
 MgSeO4:6H2O
-	MgSeO4:6H2O = Mg+2 + SeO4-2 + 6H2O
-	log_k	-1.2
-	delta_h	-0	kJ
+	MgSeO4:6H2O = Mg+2 + SeO4-2 + 6 H2O
+	log_k -1.2
+	delta_h -0 kJ
 CaSeO4:2H2O
-	CaSeO4:2H2O = Ca+2 + SeO4-2 + 2H2O
-	log_k	-3.02
-	delta_h	-8.3	kJ
+	CaSeO4:2H2O = Ca+2 + SeO4-2 + 2 H2O
+	log_k -3.02
+	delta_h -8.3 kJ
 SrSeO4
 	SrSeO4 = Sr+2 + SeO4-2
-	log_k	-4.4
-	delta_h	0.4	kJ
+	log_k -4.4
+	delta_h 0.4 kJ
 BaSeO4
 	BaSeO4 = Ba+2 + SeO4-2
-	log_k	-7.46
-	delta_h	22	kJ
+	log_k -7.46
+	delta_h 22 kJ
 BeSeO4:4H2O
-	BeSeO4:4H2O = Be+2 + SeO4-2 + 4H2O
-	log_k	-2.94
-	delta_h	-0	kJ
+	BeSeO4:4H2O = Be+2 + SeO4-2 + 4 H2O
+	log_k -2.94
+	delta_h -0 kJ
 Na2SeO4
-	Na2SeO4 = 2Na+ + SeO4-2
-	log_k	1.28
-	delta_h	-0	kJ
+	Na2SeO4 = 2 Na+ + SeO4-2
+	log_k 1.28
+	delta_h -0 kJ
 K2SeO4
-	K2SeO4 = 2K+ + SeO4-2
-	log_k	-0.73
-	delta_h	-0	kJ
+	K2SeO4 = 2 K+ + SeO4-2
+	log_k -0.73
+	delta_h -0 kJ
 (NH4)2SeO4
-	(NH4)2SeO4 = 2NH4+ + SeO4-2
-	log_k	0.45
-	delta_h	-0	kJ
+	(NH4)2SeO4 = 2 NH4+ + SeO4-2
+	log_k 0.45
+	delta_h -0 kJ
 H2MoO4
-	H2MoO4 = MoO4-2 + 2H+
-	log_k	-12.8765
-	delta_h	49	kJ
+	H2MoO4 = MoO4-2 + 2 H+
+	log_k -12.8765
+	delta_h 49 kJ
 PbMoO4
 	PbMoO4 = Pb+2 + MoO4-2
-	log_k	-15.62
-	delta_h	53.93	kJ
+	log_k -15.62
+	delta_h 53.93 kJ
 Al2(MoO4)3
-	Al2(MoO4)3 = 3MoO4-2 + 2Al+3
-	log_k	2.3675
-	delta_h	-260.8	kJ
+	Al2(MoO4)3 = 3 MoO4-2 + 2 Al+3
+	log_k 2.3675
+	delta_h -260.8 kJ
 Tl2MoO4
-	Tl2MoO4 = MoO4-2 + 2Tl+
-	log_k	-7.9887
-	delta_h	-0	kJ
+	Tl2MoO4 = MoO4-2 + 2 Tl+
+	log_k -7.9887
+	delta_h -0 kJ
 ZnMoO4
 	ZnMoO4 = MoO4-2 + Zn+2
-	log_k	-10.1254
-	delta_h	-10.6901	kJ
+	log_k -10.1254
+	delta_h -10.6901 kJ
 CdMoO4
 	CdMoO4 = MoO4-2 + Cd+2
-	log_k	-14.1497
-	delta_h	19.48	kJ
+	log_k -14.1497
+	delta_h 19.48 kJ
 CuMoO4
 	CuMoO4 = MoO4-2 + Cu+2
-	log_k	-13.0762
-	delta_h	12.2	kJ
+	log_k -13.0762
+	delta_h 12.2 kJ
 Ag2MoO4
-	Ag2MoO4 = 2Ag+ + MoO4-2
-	log_k	-11.55
-	delta_h	52.7	kJ
+	Ag2MoO4 = 2 Ag+ + MoO4-2
+	log_k -11.55
+	delta_h 52.7 kJ
 NiMoO4
 	NiMoO4 = MoO4-2 + Ni+2
-	log_k	-11.1421
-	delta_h	1.3	kJ
+	log_k -11.1421
+	delta_h 1.3 kJ
 CoMoO4
 	CoMoO4 = MoO4-2 + Co+2
-	log_k	-7.7609
-	delta_h	-23.3999	kJ
+	log_k -7.7609
+	delta_h -23.3999 kJ
 FeMoO4
 	FeMoO4 = MoO4-2 + Fe+2
-	log_k	-10.091
-	delta_h	-11.1	kJ
+	log_k -10.091
+	delta_h -11.1 kJ
 BeMoO4
 	BeMoO4 = MoO4-2 + Be+2
-	log_k	-1.7817
-	delta_h	-56.4	kJ
+	log_k -1.7817
+	delta_h -56.4 kJ
 MgMoO4
 	MgMoO4 = Mg+2 + MoO4-2
-	log_k	-1.85
-	delta_h	-0	kJ
+	log_k -1.85
+	delta_h -0 kJ
 CaMoO4
 	CaMoO4 = Ca+2 + MoO4-2
-	log_k	-7.95
-	delta_h	-2	kJ
+	log_k -7.95
+	delta_h -2 kJ
 BaMoO4
 	BaMoO4 = MoO4-2 + Ba+2
-	log_k	-6.9603
-	delta_h	10.96	kJ
+	log_k -6.9603
+	delta_h 10.96 kJ
 Li2MoO4
-	Li2MoO4 = MoO4-2 + 2Li+
-	log_k	2.4416
-	delta_h	-33.9399	kJ
+	Li2MoO4 = MoO4-2 + 2 Li+
+	log_k 2.4416
+	delta_h -33.9399 kJ
 Na2MoO4
-	Na2MoO4 = MoO4-2 + 2Na+
-	log_k	1.4901
-	delta_h	-9.98	kJ
+	Na2MoO4 = MoO4-2 + 2 Na+
+	log_k 1.4901
+	delta_h -9.98 kJ
 Na2MoO4:2H2O
-	Na2MoO4:2H2O = MoO4-2 + 2Na+ + 2H2O
-	log_k	1.224
-	delta_h	-0	kJ
+	Na2MoO4:2H2O = MoO4-2 + 2 Na+ + 2 H2O
+	log_k 1.224
+	delta_h -0 kJ
 Na2Mo2O7
-	Na2Mo2O7 + H2O = 2MoO4-2 + 2Na+ + 2H+
-	log_k	-16.5966
-	delta_h	56.2502	kJ
+	Na2Mo2O7 + H2O = 2 MoO4-2 + 2 Na+ + 2 H+
+	log_k -16.5966
+	delta_h 56.2502 kJ
 K2MoO4
-	K2MoO4 = MoO4-2 + 2K+
-	log_k	3.2619
-	delta_h	-3.38	kJ
+	K2MoO4 = MoO4-2 + 2 K+
+	log_k 3.2619
+	delta_h -3.38 kJ
 PbHPO4
 	PbHPO4 = Pb+2 + H+ + PO4-3
-	log_k	-23.805
-	delta_h	-0	kJ
+	log_k -23.805
+	delta_h -0 kJ
 Pb3(PO4)2
-	Pb3(PO4)2 = 3Pb+2 + 2PO4-3
-	log_k	-43.53
-	delta_h	-0	kJ
+	Pb3(PO4)2 = 3 Pb+2 + 2 PO4-3
+	log_k -43.53
+	delta_h -0 kJ
 Pyromorphite
-	Pb5(PO4)3Cl = 5Pb+2 + 3PO4-3 + Cl-
-	log_k	-84.43
-	delta_h	-0	kJ
+	Pb5(PO4)3Cl = 5 Pb+2 + 3 PO4-3 + Cl-
+	log_k -84.43
+	delta_h -0 kJ
 Hydroxylpyromorphite
-	Pb5(PO4)3OH + H+ = 5Pb+2 + 3PO4-3 + H2O
-	log_k	-62.79
-	delta_h	-0	kJ
+	Pb5(PO4)3OH + H+ = 5 Pb+2 + 3 PO4-3 + H2O
+	log_k -62.79
+	delta_h -0 kJ
 Plumbgummite
-	PbAl3(PO4)2(OH)5:H2O + 5H+ = Pb+2 + 3Al+3 + 2PO4-3 + 6H2O
-	log_k	-32.79
-	delta_h	-0	kJ
+	PbAl3(PO4)2(OH)5:H2O + 5 H+ = Pb+2 + 3 Al+3 + 2 PO4-3 + 6 H2O
+	log_k -32.79
+	delta_h -0 kJ
 Hinsdalite
-	PbAl3PO4SO4(OH)6 + 6H+ = Pb+2 + 3Al+3 + PO4-3 + SO4-2 + 6H2O
-	log_k	-2.5
-	delta_h	-0	kJ
+	PbAl3PO4SO4(OH)6 + 6 H+ = Pb+2 + 3 Al+3 + PO4-3 + SO4-2 + 6 H2O
+	log_k -2.5
+	delta_h -0 kJ
 Tsumebite
-	Pb2CuPO4(OH)3:3H2O + 3H+ = 2Pb+2 + Cu+2 + PO4-3 + 6H2O
-	log_k	-9.79
-	delta_h	-0	kJ
+	Pb2CuPO4(OH)3:3H2O + 3 H+ = 2 Pb+2 + Cu+2 + PO4-3 + 6 H2O
+	log_k -9.79
+	delta_h -0 kJ
 Zn3(PO4)2:4H2O
-	Zn3(PO4)2:4H2O = 3Zn+2 + 2PO4-3 + 4H2O
-	log_k	-35.42
-	delta_h	-0	kJ
+	Zn3(PO4)2:4H2O = 3 Zn+2 + 2 PO4-3 + 4 H2O
+	log_k -35.42
+	delta_h -0 kJ
 Cd3(PO4)2
-	Cd3(PO4)2 = 3Cd+2 + 2PO4-3
-	log_k	-32.6
-	delta_h	-0	kJ
+	Cd3(PO4)2 = 3 Cd+2 + 2 PO4-3
+	log_k -32.6
+	delta_h -0 kJ
 Hg2HPO4
 	Hg2HPO4 = Hg2+2 + H+ + PO4-3
-	log_k	-24.775
-	delta_h	-0	kJ
+	log_k -24.775
+	delta_h -0 kJ
 Cu3(PO4)2
-	Cu3(PO4)2 = 3Cu+2 + 2PO4-3
-	log_k	-36.85
-	delta_h	-0	kJ
+	Cu3(PO4)2 = 3 Cu+2 + 2 PO4-3
+	log_k -36.85
+	delta_h -0 kJ
 Cu3(PO4)2:3H2O
-	Cu3(PO4)2:3H2O = 3Cu+2 + 2PO4-3 + 3H2O
-	log_k	-35.12
-	delta_h	-0	kJ
+	Cu3(PO4)2:3H2O = 3 Cu+2 + 2 PO4-3 + 3 H2O
+	log_k -35.12
+	delta_h -0 kJ
 Ag3PO4
-	Ag3PO4 = 3Ag+ + PO4-3
-	log_k	-17.59
-	delta_h	-0	kJ
+	Ag3PO4 = 3 Ag+ + PO4-3
+	log_k -17.59
+	delta_h -0 kJ
 Ni3(PO4)2
-	Ni3(PO4)2 = 3Ni+2 + 2PO4-3
-	log_k	-31.3
-	delta_h	-0	kJ
+	Ni3(PO4)2 = 3 Ni+2 + 2 PO4-3
+	log_k -31.3
+	delta_h -0 kJ
 CoHPO4
 	CoHPO4 = Co+2 + PO4-3 + H+
-	log_k	-19.0607
-	delta_h	-0	kJ
+	log_k -19.0607
+	delta_h -0 kJ
 Co3(PO4)2
-	Co3(PO4)2 = 3Co+2 + 2PO4-3
-	log_k	-34.6877
-	delta_h	-0	kJ
+	Co3(PO4)2 = 3 Co+2 + 2 PO4-3
+	log_k -34.6877
+	delta_h -0 kJ
 Vivianite
-	Fe3(PO4)2:8H2O = 3Fe+2 + 2PO4-3 + 8H2O
-	log_k	-36
-	delta_h	-0	kJ
+	Fe3(PO4)2:8H2O = 3 Fe+2 + 2 PO4-3 + 8 H2O
+	log_k -36
+	delta_h -0 kJ
 Strengite
-	FePO4:2H2O = Fe+3 + PO4-3 + 2H2O
-	log_k	-26.4
-	delta_h	-9.3601	kJ
+	FePO4:2H2O = Fe+3 + PO4-3 + 2 H2O
+	log_k -26.4
+	delta_h -9.3601 kJ
 Mn3(PO4)2
-	Mn3(PO4)2 = 3Mn+2 + 2PO4-3
-	log_k	-23.827
-	delta_h	8.8701	kJ
+	Mn3(PO4)2 = 3 Mn+2 + 2 PO4-3
+	log_k -23.827
+	delta_h 8.8701 kJ
 MnHPO4
 	MnHPO4 = Mn+2 + PO4-3 + H+
-	log_k	-25.4
-	delta_h	-0	kJ
+	log_k -25.4
+	delta_h -0 kJ
 (VO)3(PO4)2
-	(VO)3(PO4)2 = 3VO+2 + 2PO4-3
-	log_k	-25.1
-	delta_h	-0	kJ
+	(VO)3(PO4)2 = 3 VO+2 + 2 PO4-3
+	log_k -25.1
+	delta_h -0 kJ
 Mg3(PO4)2
-	Mg3(PO4)2 = 3Mg+2 + 2PO4-3
-	log_k	-23.28
-	delta_h	-0	kJ
+	Mg3(PO4)2 = 3 Mg+2 + 2 PO4-3
+	log_k -23.28
+	delta_h -0 kJ
 MgHPO4:3H2O
-	MgHPO4:3H2O = Mg+2 + H+ + PO4-3 + 3H2O
-	log_k	-18.175
-	delta_h	-0	kJ
+	MgHPO4:3H2O = Mg+2 + H+ + PO4-3 + 3 H2O
+	log_k -18.175
+	delta_h -0 kJ
 FCO3Apatite
-	Ca9.316Na0.36Mg0.144(PO4)4.8(CO3)1.2F2.48 = 9.316Ca+2 + 0.36Na+ + 0.144Mg+2 + 4.8PO4-3 + 1.2CO3-2 + 2.48F-
-	log_k	-114.4
-	delta_h	164.808	kJ
+	Ca9.316Na0.36Mg0.144(PO4)4.8(CO3)1.2F2.48 = 9.316 Ca+2 + 0.36 Na+ + 0.144 Mg+2 + 4.8 PO4-3 + 1.2 CO3-2 + 2.48 F-
+	log_k -114.4
+	delta_h 164.808 kJ
 Hydroxylapatite
-	Ca5(PO4)3OH + H+ = 5Ca+2 + 3PO4-3 + H2O
-	log_k	-44.333
-	delta_h	-0	kJ
+	Ca5(PO4)3OH + H+ = 5 Ca+2 + 3 PO4-3 + H2O
+	log_k -44.333
+	delta_h -0 kJ
 CaHPO4:2H2O
-	CaHPO4:2H2O = Ca+2 + H+ + PO4-3 + 2H2O
-	log_k	-18.995
-	delta_h	23	kJ
+	CaHPO4:2H2O = Ca+2 + H+ + PO4-3 + 2 H2O
+	log_k -18.995
+	delta_h 23 kJ
 CaHPO4
 	CaHPO4 = Ca+2 + H+ + PO4-3
-	log_k	-19.275
-	delta_h	31	kJ
+	log_k -19.275
+	delta_h 31 kJ
 Ca3(PO4)2(beta)
-	Ca3(PO4)2 = 3Ca+2 + 2PO4-3
-	log_k	-28.92
-	delta_h	54	kJ
+	Ca3(PO4)2 = 3 Ca+2 + 2 PO4-3
+	log_k -28.92
+	delta_h 54 kJ
 Ca4H(PO4)3:3H2O
-	Ca4H(PO4)3:3H2O = 4Ca+2 + H+ + 3PO4-3 + 3H2O
-	log_k	-47.08
-	delta_h	-0	kJ
+	Ca4H(PO4)3:3H2O = 4 Ca+2 + H+ + 3 PO4-3 + 3 H2O
+	log_k -47.08
+	delta_h -0 kJ
 SrHPO4
 	SrHPO4 = Sr+2 + H+ + PO4-3
-	log_k	-19.295
-	delta_h	-0	kJ
+	log_k -19.295
+	delta_h -0 kJ
 BaHPO4
 	BaHPO4 = Ba+2 + H+ + PO4-3
-	log_k	-19.775
-	delta_h	-0	kJ
+	log_k -19.775
+	delta_h -0 kJ
 U(HPO4)2:4H2O
-	U(HPO4)2:4H2O = U+4 + 2PO4-3 + 2H+ + 4H2O
-	log_k	-51.584
-	delta_h	16.0666	kJ
+	U(HPO4)2:4H2O = U+4 + 2 PO4-3 + 2 H+ + 4 H2O
+	log_k -51.584
+	delta_h 16.0666 kJ
 (UO2)3(PO4)2
-	(UO2)3(PO4)2 = 3UO2+2 + 2PO4-3
-	log_k	-49.4
-	delta_h	397.062	kJ
+	(UO2)3(PO4)2 = 3 UO2+2 + 2 PO4-3
+	log_k -49.4
+	delta_h 397.062 kJ
 UO2HPO4
 	UO2HPO4 = UO2+2 + H+ + PO4-3
-	log_k	-24.225
-	delta_h	-0	kJ
+	log_k -24.225
+	delta_h -0 kJ
 Uramphite
-	(NH4)2(UO2)2(PO4)2 = 2UO2+2 + 2NH4+ + 2PO4-3
-	log_k	-51.749
-	delta_h	40.5848	kJ
+	(NH4)2(UO2)2(PO4)2 = 2 UO2+2 + 2 NH4+ + 2 PO4-3
+	log_k -51.749
+	delta_h 40.5848 kJ
 Przhevalskite
-	Pb(UO2)2(PO4)2 = 2UO2+2 + Pb+2 + 2PO4-3
-	log_k	-44.365
-	delta_h	-46.024	kJ
+	Pb(UO2)2(PO4)2 = 2 UO2+2 + Pb+2 + 2 PO4-3
+	log_k -44.365
+	delta_h -46.024 kJ
 Torbernite
-	Cu(UO2)2(PO4)2 = 2UO2+2 + Cu+2 + 2PO4-3
-	log_k	-45.279
-	delta_h	-66.5256	kJ
+	Cu(UO2)2(PO4)2 = 2 UO2+2 + Cu+2 + 2 PO4-3
+	log_k -45.279
+	delta_h -66.5256 kJ
 Bassetite
-	Fe(UO2)2(PO4)2 = 2UO2+2 + Fe+2 + 2PO4-3
-	log_k	-44.485
-	delta_h	-83.2616	kJ
+	Fe(UO2)2(PO4)2 = 2 UO2+2 + Fe+2 + 2 PO4-3
+	log_k -44.485
+	delta_h -83.2616 kJ
 Saleeite
-	Mg(UO2)2(PO4)2 = 2UO2+2 + Mg+2 + 2PO4-3
-	log_k	-43.646
-	delta_h	-84.4331	kJ
+	Mg(UO2)2(PO4)2 = 2 UO2+2 + Mg+2 + 2 PO4-3
+	log_k -43.646
+	delta_h -84.4331 kJ
 Ningyoite
-	CaU(PO4)2:2H2O = U+4 + Ca+2 + 2PO4-3 + 2H2O
-	log_k	-53.906
-	delta_h	-9.4977	kJ
+	CaU(PO4)2:2H2O = U+4 + Ca+2 + 2 PO4-3 + 2 H2O
+	log_k -53.906
+	delta_h -9.4977 kJ
 H-Autunite
-	H2(UO2)2(PO4)2 = 2UO2+2 + 2H+ + 2PO4-3
-	log_k	-47.931
-	delta_h	-15.0624	kJ
+	H2(UO2)2(PO4)2 = 2 UO2+2 + 2 H+ + 2 PO4-3
+	log_k -47.931
+	delta_h -15.0624 kJ
 Autunite
-	Ca(UO2)2(PO4)2 = 2UO2+2 + Ca+2 + 2PO4-3
-	log_k	-43.927
-	delta_h	-59.9986	kJ
+	Ca(UO2)2(PO4)2 = 2 UO2+2 + Ca+2 + 2 PO4-3
+	log_k -43.927
+	delta_h -59.9986 kJ
 Sr-Autunite
-	Sr(UO2)2(PO4)2 = 2UO2+2 + Sr+2 + 2PO4-3
-	log_k	-44.457
-	delta_h	-54.6012	kJ
+	Sr(UO2)2(PO4)2 = 2 UO2+2 + Sr+2 + 2 PO4-3
+	log_k -44.457
+	delta_h -54.6012 kJ
 Na-Autunite
-	Na2(UO2)2(PO4)2 = 2UO2+2 + 2Na+ + 2PO4-3
-	log_k	-47.409
-	delta_h	-1.9246	kJ
+	Na2(UO2)2(PO4)2 = 2 UO2+2 + 2 Na+ + 2 PO4-3
+	log_k -47.409
+	delta_h -1.9246 kJ
 K-Autunite
-	K2(UO2)2(PO4)2 = 2UO2+2 + 2K+ + 2PO4-3
-	log_k	-48.244
-	delta_h	24.5182	kJ
+	K2(UO2)2(PO4)2 = 2 UO2+2 + 2 K+ + 2 PO4-3
+	log_k -48.244
+	delta_h 24.5182 kJ
 Uranocircite
-	Ba(UO2)2(PO4)2 = 2UO2+2 + Ba+2 + 2PO4-3
-	log_k	-44.631
-	delta_h	-42.2584	kJ
+	Ba(UO2)2(PO4)2 = 2 UO2+2 + Ba+2 + 2 PO4-3
+	log_k -44.631
+	delta_h -42.2584 kJ
 Pb3(AsO4)2
-	Pb3(AsO4)2 + 6H+ = 3Pb+2 + 2H3AsO4
-	log_k	5.8
-	delta_h	-0	kJ
+	Pb3(AsO4)2 + 6 H+ = 3 Pb+2 + 2 H3AsO4
+	log_k 5.8
+	delta_h -0 kJ
 AlAsO4:2H2O
-	AlAsO4:2H2O + 3H+ = Al+3 + H3AsO4 + 2H2O
-	log_k	4.8
-	delta_h	-0	kJ
+	AlAsO4:2H2O + 3 H+ = Al+3 + H3AsO4 + 2 H2O
+	log_k 4.8
+	delta_h -0 kJ
 Zn3(AsO4)2:2.5H2O
-	Zn3(AsO4)2:2.5H2O + 6H+ = 3Zn+2 + 2H3AsO4 + 2.5H2O
-	log_k	13.65
-	delta_h	-0	kJ
+	Zn3(AsO4)2:2.5H2O + 6 H+ = 3 Zn+2 + 2 H3AsO4 + 2.5 H2O
+	log_k 13.65
+	delta_h -0 kJ
 Cu3(AsO4)2:2H2O
-	Cu3(AsO4)2:2H2O + 6H+ = 3Cu+2 + 2H3AsO4 + 2H2O
-	log_k	6.1
-	delta_h	-0	kJ
+	Cu3(AsO4)2:2H2O + 6 H+ = 3 Cu+2 + 2 H3AsO4 + 2 H2O
+	log_k 6.1
+	delta_h -0 kJ
 Ag3AsO3
-	Ag3AsO3 + 3H+ = 3Ag+ + H3AsO3
-	log_k	2.1573
-	delta_h	-0	kJ
+	Ag3AsO3 + 3 H+ = 3 Ag+ + H3AsO3
+	log_k 2.1573
+	delta_h -0 kJ
 Ag3AsO4
-	Ag3AsO4 + 3H+ = 3Ag+ + H3AsO4
-	log_k	-2.7867
-	delta_h	-0	kJ
+	Ag3AsO4 + 3 H+ = 3 Ag+ + H3AsO4
+	log_k -2.7867
+	delta_h -0 kJ
 Ni3(AsO4)2:8H2O
-	Ni3(AsO4)2:8H2O + 6H+ = 3Ni+2 + 2H3AsO4 + 8H2O
-	log_k	15.7
-	delta_h	-0	kJ
+	Ni3(AsO4)2:8H2O + 6 H+ = 3 Ni+2 + 2 H3AsO4 + 8 H2O
+	log_k 15.7
+	delta_h -0 kJ
 Co3(AsO4)2
-	Co3(AsO4)2 + 6H+ = 3Co+2 + 2H3AsO4
-	log_k	13.0341
-	delta_h	-0	kJ
+	Co3(AsO4)2 + 6 H+ = 3 Co+2 + 2 H3AsO4
+	log_k 13.0341
+	delta_h -0 kJ
 FeAsO4:2H2O
-	FeAsO4:2H2O + 3H+ = Fe+3 + H3AsO4 + 2H2O
-	log_k	0.4
-	delta_h	-0	kJ
+	FeAsO4:2H2O + 3 H+ = Fe+3 + H3AsO4 + 2 H2O
+	log_k 0.4
+	delta_h -0 kJ
 Mn3(AsO4)2:8H2O
-	Mn3(AsO4)2:8H2O + 6H+ = 3Mn+2 + 2H3AsO4 + 8H2O
-	log_k	12.5
-	delta_h	-0	kJ
+	Mn3(AsO4)2:8H2O + 6 H+ = 3 Mn+2 + 2 H3AsO4 + 8 H2O
+	log_k 12.5
+	delta_h -0 kJ
 Ca3(AsO4)2:4H2O
-	Ca3(AsO4)2:4H2O + 6H+ = 3Ca+2 + 2H3AsO4 + 4H2O
-	log_k	22.3
-	delta_h	-0	kJ
+	Ca3(AsO4)2:4H2O + 6 H+ = 3 Ca+2 + 2 H3AsO4 + 4 H2O
+	log_k 22.3
+	delta_h -0 kJ
 Ba3(AsO4)2
-	Ba3(AsO4)2 + 6H+ = 3Ba+2 + 2H3AsO4
-	log_k	-8.91
-	delta_h	11.0458	kJ
+	Ba3(AsO4)2 + 6 H+ = 3 Ba+2 + 2 H3AsO4
+	log_k -8.91
+	delta_h 11.0458 kJ
 #NH4VO3
 #	NH4VO3 + 2H+ = 2VO2+ + H2O
 #	log_k	3.8
 #	delta_h	30	kJ
 Pb3(VO4)2
-	Pb3(VO4)2 + 8H+ = 3Pb+2 + 2VO2+ + 4H2O
-	log_k	6.14
-	delta_h	-72.6342	kJ
+	Pb3(VO4)2 + 8 H+ = 3 Pb+2 + 2 VO2+ + 4 H2O
+	log_k 6.14
+	delta_h -72.6342 kJ
 Pb2V2O7
-	Pb2V2O7 + 6H+ = 2Pb+2 + 2VO2+ + 3H2O
-	log_k	-1.9
-	delta_h	-26.945	kJ
+	Pb2V2O7 + 6 H+ = 2 Pb+2 + 2 VO2+ + 3 H2O
+	log_k -1.9
+	delta_h -26.945 kJ
 AgVO3
-	AgVO3 + 2H+ = Ag+ + VO2+ + H2O
-	log_k	0.77
-	delta_h	-0	kJ
+	AgVO3 + 2 H+ = Ag+ + VO2+ + H2O
+	log_k 0.77
+	delta_h -0 kJ
 Ag2HVO4
-	Ag2HVO4 + 3H+ = 2Ag+ + VO2+ + 2H2O
-	log_k	1.48
-	delta_h	-0	kJ
+	Ag2HVO4 + 3 H+ = 2 Ag+ + VO2+ + 2 H2O
+	log_k 1.48
+	delta_h -0 kJ
 Ag3H2VO5
-	Ag3H2VO5 + 4H+ = 3Ag+ + VO2+ + 3H2O
-	log_k	5.18
-	delta_h	-0	kJ
+	Ag3H2VO5 + 4 H+ = 3 Ag+ + VO2+ + 3 H2O
+	log_k 5.18
+	delta_h -0 kJ
 Fe(VO3)2
-	Fe(VO3)2 + 4H+ = Fe+2 + 2VO2+ + 2H2O
-	log_k	-3.72
-	delta_h	-61.6722	kJ
+	Fe(VO3)2 + 4 H+ = Fe+2 + 2 VO2+ + 2 H2O
+	log_k -3.72
+	delta_h -61.6722 kJ
 Mn(VO3)2
-	Mn(VO3)2 + 4H+ = Mn+2 + 2VO2+ + 2H2O
-	log_k	4.9
-	delta_h	-92.4664	kJ
+	Mn(VO3)2 + 4 H+ = Mn+2 + 2 VO2+ + 2 H2O
+	log_k 4.9
+	delta_h -92.4664 kJ
 Mg(VO3)2
-	Mg(VO3)2 + 4H+ = Mg+2 + 2VO2+ + 2H2O
-	log_k	11.28
-	delta_h	-136.649	kJ
+	Mg(VO3)2 + 4 H+ = Mg+2 + 2 VO2+ + 2 H2O
+	log_k 11.28
+	delta_h -136.649 kJ
 Mg2V2O7
-	Mg2V2O7 + 6H+ = 2Mg+2 + 2VO2+ + 3H2O
-	log_k	26.36
-	delta_h	-255.224	kJ
+	Mg2V2O7 + 6 H+ = 2 Mg+2 + 2 VO2+ + 3 H2O
+	log_k 26.36
+	delta_h -255.224 kJ
 Carnotite
-	KUO2VO4 + 4H+ = K+ + UO2+2 + VO2+ + 2H2O
-	log_k	0.23
-	delta_h	-36.4008	kJ
+	KUO2VO4 + 4 H+ = K+ + UO2+2 + VO2+ + 2 H2O
+	log_k 0.23
+	delta_h -36.4008 kJ
 Tyuyamunite
-	Ca(UO2)2(VO4)2 + 8H+ = Ca+2 + 2UO2+2 + 2VO2+ + 4H2O
-	log_k	4.08
-	delta_h	-153.134	kJ
+	Ca(UO2)2(VO4)2 + 8 H+ = Ca+2 + 2 UO2+2 + 2 VO2+ + 4 H2O
+	log_k 4.08
+	delta_h -153.134 kJ
 Ca(VO3)2
-	Ca(VO3)2 + 4H+ = Ca+2 + 2VO2+ + 2H2O
-	log_k	5.66
-	delta_h	-84.7678	kJ
+	Ca(VO3)2 + 4 H+ = Ca+2 + 2 VO2+ + 2 H2O
+	log_k 5.66
+	delta_h -84.7678 kJ
 Ca3(VO4)2
-	Ca3(VO4)2 + 8H+ = 3Ca+2 + 2VO2+ + 4H2O
-	log_k	38.96
-	delta_h	-293.466	kJ
+	Ca3(VO4)2 + 8 H+ = 3 Ca+2 + 2 VO2+ + 4 H2O
+	log_k 38.96
+	delta_h -293.466 kJ
 Ca2V2O7
-	Ca2V2O7 + 6H+ = 2Ca+2 + 2VO2+ + 3H2O
-	log_k	17.5
-	delta_h	-159.494	kJ
+	Ca2V2O7 + 6 H+ = 2 Ca+2 + 2 VO2+ + 3 H2O
+	log_k 17.5
+	delta_h -159.494 kJ
 Ca3(VO4)2:4H2O
-	Ca3(VO4)2:4H2O + 8H+ = 3Ca+2 + 2VO2+ + 8H2O
-	log_k	39.86
-	delta_h	-0	kJ
+	Ca3(VO4)2:4H2O + 8 H+ = 3 Ca+2 + 2 VO2+ + 8 H2O
+	log_k 39.86
+	delta_h -0 kJ
 Ca2V2O7:2H2O
-	Ca2V2O7:2H2O + 6H+ = 2Ca+2 + 2VO2+ + 5H2O
-	log_k	21.552
-	delta_h	-0	kJ
+	Ca2V2O7:2H2O + 6 H+ = 2 Ca+2 + 2 VO2+ + 5 H2O
+	log_k 21.552
+	delta_h -0 kJ
 Ba3(VO4)2:4H2O
-	Ba3(VO4)2:4H2O + 8H+ = 3Ba+2 + 2VO2+ + 8H2O
-	log_k	32.94
-	delta_h	-0	kJ
+	Ba3(VO4)2:4H2O + 8 H+ = 3 Ba+2 + 2 VO2+ + 8 H2O
+	log_k 32.94
+	delta_h -0 kJ
 Ba2V2O7:2H2O
-	Ba2V2O7:2H2O + 6H+ = 2Ba+2 + 2VO2+ + 5H2O
-	log_k	15.872
-	delta_h	-0	kJ
+	Ba2V2O7:2H2O + 6 H+ = 2 Ba+2 + 2 VO2+ + 5 H2O
+	log_k 15.872
+	delta_h -0 kJ
 NaVO3
-	NaVO3 + 2H+ = Na+ + VO2+ + H2O
-	log_k	3.8582
-	delta_h	-30.1799	kJ
+	NaVO3 + 2 H+ = Na+ + VO2+ + H2O
+	log_k 3.8582
+	delta_h -30.1799 kJ
 Na3VO4
-	Na3VO4 + 4H+ = 3Na+ + VO2+ + 2H2O
-	log_k	36.6812
-	delta_h	-184.61	kJ
+	Na3VO4 + 4 H+ = 3 Na+ + VO2+ + 2 H2O
+	log_k 36.6812
+	delta_h -184.61 kJ
 Na4V2O7
-	Na4V2O7 + 6H+ = 4Na+ + 2VO2+ + 3H2O
-	log_k	37.4
-	delta_h	-201.083	kJ
+	Na4V2O7 + 6 H+ = 4 Na+ + 2 VO2+ + 3 H2O
+	log_k 37.4
+	delta_h -201.083 kJ
 Halloysite
-	Al2Si2O5(OH)4 + 6H+ = 2Al+3 + 2H4SiO4 + H2O
-	log_k	9.5749
-	delta_h	-181.43	kJ
+	Al2Si2O5(OH)4 + 6 H+ = 2 Al+3 + 2 H4SiO4 + H2O
+	log_k 9.5749
+	delta_h -181.43 kJ
 Kaolinite
-	Al2Si2O5(OH)4 + 6H+ = 2Al+3 + 2H4SiO4 + H2O
-	log_k	7.435
-	delta_h	-148	kJ
+	Al2Si2O5(OH)4 + 6 H+ = 2 Al+3 + 2 H4SiO4 + H2O
+	log_k 7.435
+	delta_h -148 kJ
 Greenalite
-	Fe3Si2O5(OH)4 + 6H+ = 3Fe+2 + 2H4SiO4 + H2O
-	log_k	20.81
-	delta_h	-0	kJ
+	Fe3Si2O5(OH)4 + 6 H+ = 3 Fe+2 + 2 H4SiO4 + H2O
+	log_k 20.81
+	delta_h -0 kJ
 Chrysotile
-	Mg3Si2O5(OH)4 + 6H+ = 3Mg+2 + 2H4SiO4 + H2O
-	log_k	32.2
-	delta_h	-196	kJ
+	Mg3Si2O5(OH)4 + 6 H+ = 3 Mg+2 + 2 H4SiO4 + H2O
+	log_k 32.2
+	delta_h -196 kJ
 Sepiolite
-	Mg2Si3O7.5OH:3H2O + 4H+ + 0.5H2O = 2Mg+2 + 3H4SiO4
-	log_k	15.76
-	delta_h	-114.089	kJ
+	Mg2Si3O7.5OH:3H2O + 4 H+ + 0.5 H2O = 2 Mg+2 + 3 H4SiO4
+	log_k 15.76
+	delta_h -114.089 kJ
 Sepiolite(A)
-	Mg2Si3O7.5OH:3H2O + 0.5H2O + 4H+ = 2Mg+2 + 3H4SiO4
-	log_k	18.78
-	delta_h	-0	kJ
+	Mg2Si3O7.5OH:3H2O + 0.5 H2O + 4 H+ = 2 Mg+2 + 3 H4SiO4
+	log_k 18.78
+	delta_h -0 kJ
 PHASES
 O2(g)
-	O2 + 4H+ + 4e- = 2H2O
-	log_k	83.0894
-	delta_h	-571.66	kJ
+	O2 + 4 H+ + 4 e- = 2 H2O
+	log_k 83.0894
+	delta_h -571.66 kJ
 CH4(g)
-	CH4 + 3H2O = CO3-2 + 8e- + 10H+
-	log_k	-41.0452
-	delta_h	257.133	kJ
+	CH4 + 3 H2O = CO3-2 + 8 e- + 10 H+
+	log_k -41.0452
+	delta_h 257.133 kJ
 CO2(g)
-	CO2 + H2O = 2H+ + CO3-2
-	log_k	-18.147
-	delta_h	4.06	kJ
+	CO2 + H2O = 2 H+ + CO3-2
+	log_k -18.147
+	delta_h 4.06 kJ
 H2S(g)
 	H2S = H+ + HS-
-	log_k	-8.01
-	delta_h	-0	kJ
+	log_k -8.01
+	delta_h -0 kJ
 H2Se(g)
 	H2Se = HSe- + H+
-	log_k	-4.96
-	delta_h	-15.3	kJ
+	log_k -4.96
+	delta_h -15.3 kJ
 Hg(g)
-	Hg = 0.5Hg2+2 + e-
-	log_k	-7.8733
-	delta_h	22.055	kJ
+	Hg = 0.5 Hg2+2 + e-
+	log_k -7.8733
+	delta_h 22.055 kJ
 Hg2(g)
-	Hg2 = Hg2+2 + 2e-
-	log_k	-14.9554
-	delta_h	58.07	kJ
+	Hg2 = Hg2+2 + 2 e-
+	log_k -14.9554
+	delta_h 58.07 kJ
 Hg(CH3)2(g)
-	Hg(CH3)2 + 8H2O = Hg(OH)2 + 2CO3-2 + 16e- + 20H+
-	log_k	-73.7066
-	delta_h	481.99	kJ
+	Hg(CH3)2 + 8 H2O = Hg(OH)2 + 2 CO3-2 + 16 e- + 20 H+
+	log_k -73.7066
+	delta_h 481.99 kJ
 HgF(g)
-	HgF = 0.5Hg2+2 + F-
-	log_k	32.6756
-	delta_h	-254.844	kJ
+	HgF = 0.5 Hg2+2 + F-
+	log_k 32.6756
+	delta_h -254.844 kJ
 HgF2(g)
-	HgF2 + 2H2O = Hg(OH)2 + 2F- + 2H+
-	log_k	12.5652
-	delta_h	-165.186	kJ
+	HgF2 + 2 H2O = Hg(OH)2 + 2 F- + 2 H+
+	log_k 12.5652
+	delta_h -165.186 kJ
 HgCl(g)
-	HgCl = 0.5Hg2+2 + Cl-
-	log_k	19.4966
-	delta_h	-162.095	kJ
+	HgCl = 0.5 Hg2+2 + Cl-
+	log_k 19.4966
+	delta_h -162.095 kJ
 HgBr(g)
-	HgBr = 0.5Hg2+2 + Br-
-	log_k	16.7566
-	delta_h	-142.157	kJ
+	HgBr = 0.5 Hg2+2 + Br-
+	log_k 16.7566
+	delta_h -142.157 kJ
 HgBr2(g)
-	HgBr2 + 2H2O = Hg(OH)2 + 2Br- + 2H+
-	log_k	-18.3881
-	delta_h	54.494	kJ
+	HgBr2 + 2 H2O = Hg(OH)2 + 2 Br- + 2 H+
+	log_k -18.3881
+	delta_h 54.494 kJ
 HgI(g)
-	HgI = 0.5Hg2+2 + I-
-	log_k	11.3322
-	delta_h	-106.815	kJ
+	HgI = 0.5 Hg2+2 + I-
+	log_k 11.3322
+	delta_h -106.815 kJ
 HgI2(g)
-	HgI2 + 2H2O = Hg(OH)2 + 2I- + 2H+
-	log_k	-27.2259
-	delta_h	114.429	kJ
+	HgI2 + 2 H2O = Hg(OH)2 + 2 I- + 2 H+
+	log_k -27.2259
+	delta_h 114.429 kJ
 SURFACE_MASTER_SPECIES
-        Hfo_s  Hfo_sOH
-        Hfo_w  Hfo_wOH
+        Hfo_s Hfo_sOH
+        Hfo_w Hfo_wOH
 SURFACE_SPECIES
-Hfo_wOH = Hfo_wOH 
-        log_k 0.0
-Hfo_sOH = Hfo_sOH 
-        log_k 0.0
+Hfo_wOH = Hfo_wOH
+        log_k 0
+Hfo_sOH = Hfo_sOH
+        log_k 0
 Hfo_sOH + H+ = Hfo_sOH2+
-	log_k	7.29
-	delta_h	0	kJ
+	log_k 7.29
+	delta_h 0 kJ
 		#                  Id:	8113302
-		#        log K source:	                              
-		#      Delta H source:	                              
+		#        log K source:	
+		#      Delta H source:	
 		#T and ionic strength:	
 Hfo_sOH = Hfo_sO- + H+
-	log_k	-8.93
-	delta_h	0	kJ
+	log_k -8.93
+	delta_h 0 kJ
 		#                  Id:	8113301
-		#        log K source:	                              
-		#      Delta H source:	                              
+		#        log K source:	
+		#      Delta H source:	
 		#T and ionic strength:	
 Hfo_wOH + H+ = Hfo_wOH2+
-	log_k	7.29
-	delta_h	0	kJ
+	log_k 7.29
+	delta_h 0 kJ
 		#                  Id:	8123302
-		#        log K source:	                              
-		#      Delta H source:	                              
+		#        log K source:	
+		#      Delta H source:	
 		#T and ionic strength:	
 Hfo_wOH = Hfo_wO- + H+
-	log_k	-8.93
-	delta_h	0	kJ
+	log_k -8.93
+	delta_h 0 kJ
 		#                  Id:	8123301
-		#        log K source:	                              
-		#      Delta H source:	                              
+		#        log K source:	
+		#      Delta H source:	
 		#T and ionic strength:	
 Hfo_sOH + Ba+2 = Hfo_sOHBa+2
-	log_k	5.46
-	delta_h	0	kJ
+	log_k 5.46
+	delta_h 0 kJ
 		#                  Id:	8111000
-		#        log K source:	                              
-		#      Delta H source:	                              
+		#        log K source:	
+		#      Delta H source:	
 		#T and ionic strength:	
 Hfo_wOH + Ba+2 = Hfo_wOBa+ + H+
-	log_k	-7.2
-	delta_h	0	kJ
+	log_k -7.2
+	delta_h 0 kJ
 		#                  Id:	8121000
-		#        log K source:	                              
-		#      Delta H source:	                              
+		#        log K source:	
+		#      Delta H source:	
 		#T and ionic strength:	
 Hfo_sOH + Ca+2 = Hfo_sOHCa+2
-	log_k	4.97
-	delta_h	0	kJ
+	log_k 4.97
+	delta_h 0 kJ
 		#                  Id:	8111500
-		#        log K source:	                              
-		#      Delta H source:	                              
+		#        log K source:	
+		#      Delta H source:	
 		#T and ionic strength:	
 Hfo_wOH + Ca+2 = Hfo_wOCa+ + H+
-	log_k	-5.85
-	delta_h	0	kJ
+	log_k -5.85
+	delta_h 0 kJ
 		#                  Id:	8121500
-		#        log K source:	                              
-		#      Delta H source:	                              
+		#        log K source:	
+		#      Delta H source:	
 		#T and ionic strength:	
 Hfo_wOH + Mg+2 = Hfo_wOMg+ + H+
-	log_k	-4.6
-	delta_h	0	kJ
+	log_k -4.6
+	delta_h 0 kJ
 		#                  Id:	8124600
-		#        log K source:	                              
-		#      Delta H source:	                              
+		#        log K source:	
+		#      Delta H source:	
 		#T and ionic strength:	
 Hfo_sOH + Ag+ = Hfo_sOAg + H+
-	log_k	-1.72
-	delta_h	0	kJ
+	log_k -1.72
+	delta_h 0 kJ
 		#                  Id:	8110200
-		#        log K source:	                              
-		#      Delta H source:	                              
+		#        log K source:	
+		#      Delta H source:	
 		#T and ionic strength:	
 Hfo_wOH + Ag+ = Hfo_wOAg + H+
-	log_k	-5.3
-	delta_h	0	kJ
+	log_k -5.3
+	delta_h 0 kJ
 		#                  Id:	8120200
-		#        log K source:	                              
-		#      Delta H source:	                              
+		#        log K source:	
+		#      Delta H source:	
 		#T and ionic strength:	
 Hfo_sOH + Ni+2 = Hfo_sONi+ + H+
-	log_k	0.37
-	delta_h	0	kJ
+	log_k 0.37
+	delta_h 0 kJ
 		#                  Id:	8115400
-		#        log K source:	                              
-		#      Delta H source:	                              
+		#        log K source:	
+		#      Delta H source:	
 		#T and ionic strength:	
 Hfo_wOH + Ni+2 = Hfo_wONi+ + H+
-	log_k	-2.5
-	delta_h	0	kJ
+	log_k -2.5
+	delta_h 0 kJ
 		#                  Id:	8125400
-		#        log K source:	                              
-		#      Delta H source:	                              
+		#        log K source:	
+		#      Delta H source:	
 		#T and ionic strength:	
 Hfo_sOH + Cd+2 = Hfo_sOCd+ + H+
-	log_k	0.47
-	delta_h	0	kJ
+	log_k 0.47
+	delta_h 0 kJ
 		#                  Id:	8111600
-		#        log K source:	                              
-		#      Delta H source:	                              
+		#        log K source:	
+		#      Delta H source:	
 		#T and ionic strength:	
 Hfo_wOH + Cd+2 = Hfo_wOCd+ + H+
-	log_k	-2.9
-	delta_h	0	kJ
+	log_k -2.9
+	delta_h 0 kJ
 		#                  Id:	8121600
-		#        log K source:	                              
-		#      Delta H source:	                              
+		#        log K source:	
+		#      Delta H source:	
 		#T and ionic strength:	
 Hfo_sOH + Co+2 = Hfo_sOCo+ + H+
-	log_k	-0.46
-	delta_h	0	kJ
+	log_k -0.46
+	delta_h 0 kJ
 		#                  Id:	8112000
-		#        log K source:	                              
-		#      Delta H source:	                              
+		#        log K source:	
+		#      Delta H source:	
 		#T and ionic strength:	
 Hfo_wOH + Co+2 = Hfo_wOCo+ + H+
-	log_k	-3.01
-	delta_h	0	kJ
+	log_k -3.01
+	delta_h 0 kJ
 		#                  Id:	8122000
-		#        log K source:	                              
-		#      Delta H source:	                              
+		#        log K source:	
+		#      Delta H source:	
 		#T and ionic strength:	
 Hfo_sOH + Zn+2 = Hfo_sOZn+ + H+
-	log_k	0.99
-	delta_h	0	kJ
+	log_k 0.99
+	delta_h 0 kJ
 		#                  Id:	8119500
-		#        log K source:	                              
-		#      Delta H source:	                              
+		#        log K source:	
+		#      Delta H source:	
 		#T and ionic strength:	
 Hfo_wOH + Zn+2 = Hfo_wOZn+ + H+
-	log_k	-1.99
-	delta_h	0	kJ
+	log_k -1.99
+	delta_h 0 kJ
 		#                  Id:	8129500
-		#        log K source:	                              
-		#      Delta H source:	                              
+		#        log K source:	
+		#      Delta H source:	
 		#T and ionic strength:	
 Hfo_sOH + Cu+2 = Hfo_sOCu+ + H+
-	log_k	2.89
-	delta_h	0	kJ
+	log_k 2.89
+	delta_h 0 kJ
 		#                  Id:	8112310
-		#        log K source:	                              
-		#      Delta H source:	                              
+		#        log K source:	
+		#      Delta H source:	
 		#T and ionic strength:	
 Hfo_wOH + Cu+2 = Hfo_wOCu+ + H+
-	log_k	0.6
-	delta_h	0	kJ
+	log_k 0.6
+	delta_h 0 kJ
 		#                  Id:	8123100
-		#        log K source:	                              
-		#      Delta H source:	                              
+		#        log K source:	
+		#      Delta H source:	
 		#T and ionic strength:	
 Hfo_sOH + Pb+2 = Hfo_sOPb+ + H+
-	log_k	4.65
-	delta_h	0	kJ
+	log_k 4.65
+	delta_h 0 kJ
 		#                  Id:	8116000
-		#        log K source:	                              
-		#      Delta H source:	                              
+		#        log K source:	
+		#      Delta H source:	
 		#T and ionic strength:	
 Hfo_wOH + Pb+2 = Hfo_wOPb+ + H+
-	log_k	0.3
-	delta_h	0	kJ
+	log_k 0.3
+	delta_h 0 kJ
 		#                  Id:	8126000
-		#        log K source:	                              
-		#      Delta H source:	                              
+		#        log K source:	
+		#      Delta H source:	
 		#T and ionic strength:	
 Hfo_sOH + Be+2 = Hfo_sOBe+ + H+
-	log_k	5.7
-	delta_h	0	kJ
+	log_k 5.7
+	delta_h 0 kJ
 		#                  Id:	8111100
-		#        log K source:	                              
-		#      Delta H source:	                              
+		#        log K source:	
+		#      Delta H source:	
 		#T and ionic strength:	
 Hfo_wOH + Be+2 = Hfo_wOBe+ + H+
-	log_k	3.3
-	delta_h	0	kJ
+	log_k 3.3
+	delta_h 0 kJ
 		#                  Id:	8121100
-		#        log K source:	                              
-		#      Delta H source:	                              
+		#        log K source:	
+		#      Delta H source:	
 		#T and ionic strength:	
-Hfo_sOH + Hg(OH)2 + H+ = Hfo_sOHg+ + 2H2O
-	log_k	13.95
-	delta_h	0	kJ
+Hfo_sOH + Hg(OH)2 + H+ = Hfo_sOHg+ + 2 H2O
+	log_k 13.95
+	delta_h 0 kJ
 		#                  Id:	8113610
-		#        log K source:	                              
-		#      Delta H source:	                              
+		#        log K source:	
+		#      Delta H source:	
 		#T and ionic strength:	
-Hfo_wOH + Hg(OH)2 + H+ = Hfo_wOHg+ + 2H2O
-	log_k	12.64
-	delta_h	0	kJ
+Hfo_wOH + Hg(OH)2 + H+ = Hfo_wOHg+ + 2 H2O
+	log_k 12.64
+	delta_h 0 kJ
 		#                  Id:	8123610
-		#        log K source:	                              
-		#      Delta H source:	                              
+		#        log K source:	
+		#      Delta H source:	
 		#T and ionic strength:	
-Hfo_sOH + Sn(OH)2 + H+ = Hfo_sOSn+ + 2H2O
-	log_k	15.1
-	delta_h	0	kJ
+Hfo_sOH + Sn(OH)2 + H+ = Hfo_sOSn+ + 2 H2O
+	log_k 15.1
+	delta_h 0 kJ
 		#                  Id:	8117900
-		#        log K source:	                              
-		#      Delta H source:	                              
+		#        log K source:	
+		#      Delta H source:	
 		#T and ionic strength:	
-Hfo_wOH + Sn(OH)2 + H+ = Hfo_wOSn+ + 2H2O
-	log_k	13
-	delta_h	0	kJ
+Hfo_wOH + Sn(OH)2 + H+ = Hfo_wOSn+ + 2 H2O
+	log_k 13
+	delta_h 0 kJ
 		#                  Id:	8127900
-		#        log K source:	                              
-		#      Delta H source:	                              
+		#        log K source:	
+		#      Delta H source:	
 		#T and ionic strength:	
 Hfo_sOH + Cr(OH)2+ = Hfo_sOCrOH+ + H2O
-	log_k	11.63
-	delta_h	0	kJ
+	log_k 11.63
+	delta_h 0 kJ
 		#                  Id:	8112110
-		#        log K source:	                              
-		#      Delta H source:	                              
+		#        log K source:	
+		#      Delta H source:	
 		#T and ionic strength:	
 Hfo_sOH + H3AsO3 = Hfo_sH2AsO3 + H2O
-	log_k	5.41
-	delta_h	0	kJ
+	log_k 5.41
+	delta_h 0 kJ
 		#                  Id:	8110600
-		#        log K source:	                              
-		#      Delta H source:	                              
+		#        log K source:	
+		#      Delta H source:	
 		#T and ionic strength:	
 Hfo_wOH + H3AsO3 = Hfo_wH2AsO3 + H2O
-	log_k	5.41
-	delta_h	0	kJ
+	log_k 5.41
+	delta_h 0 kJ
 		#                  Id:	8120600
-		#        log K source:	                              
-		#      Delta H source:	                              
+		#        log K source:	
+		#      Delta H source:	
 		#T and ionic strength:	
 Hfo_sOH + H3BO3 = Hfo_sH2BO3 + H2O
-	log_k	0.62
-	delta_h	0	kJ
+	log_k 0.62
+	delta_h 0 kJ
 		#                  Id:	8110900
-		#        log K source:	                              
-		#      Delta H source:	                              
+		#        log K source:	
+		#      Delta H source:	
 		#T and ionic strength:	
 Hfo_wOH + H3BO3 = Hfo_wH2BO3 + H2O
-	log_k	0.62
-	delta_h	0	kJ
+	log_k 0.62
+	delta_h 0 kJ
 		#                  Id:	8120900
-		#        log K source:	                              
-		#      Delta H source:	                              
+		#        log K source:	
+		#      Delta H source:	
 		#T and ionic strength:	
-Hfo_sOH + PO4-3 + 3H+ = Hfo_sH2PO4 + H2O
-	log_k	31.29
-	delta_h	0	kJ
+Hfo_sOH + PO4-3 + 3 H+ = Hfo_sH2PO4 + H2O
+	log_k 31.29
+	delta_h 0 kJ
 		#                  Id:	8115800
-		#        log K source:	                              
-		#      Delta H source:	                              
+		#        log K source:	
+		#      Delta H source:	
 		#T and ionic strength:	
-Hfo_wOH + PO4-3 + 3H+ = Hfo_wH2PO4 + H2O
-	log_k	31.29
-	delta_h	0	kJ
+Hfo_wOH + PO4-3 + 3 H+ = Hfo_wH2PO4 + H2O
+	log_k 31.29
+	delta_h 0 kJ
 		#                  Id:	8125800
-		#        log K source:	                              
-		#      Delta H source:	                              
+		#        log K source:	
+		#      Delta H source:	
 		#T and ionic strength:	
-Hfo_sOH + PO4-3 + 2H+ = Hfo_sHPO4- + H2O
-	log_k	25.39
-	delta_h	0	kJ
+Hfo_sOH + PO4-3 + 2 H+ = Hfo_sHPO4- + H2O
+	log_k 25.39
+	delta_h 0 kJ
 		#                  Id:	8115801
-		#        log K source:	                              
-		#      Delta H source:	                              
+		#        log K source:	
+		#      Delta H source:	
 		#T and ionic strength:	
-Hfo_wOH + PO4-3 + 2H+ = Hfo_wHPO4- + H2O
-	log_k	25.39
-	delta_h	0	kJ
+Hfo_wOH + PO4-3 + 2 H+ = Hfo_wHPO4- + H2O
+	log_k 25.39
+	delta_h 0 kJ
 		#                  Id:	8125801
-		#        log K source:	                              
-		#      Delta H source:	                              
+		#        log K source:	
+		#      Delta H source:	
 		#T and ionic strength:	
 Hfo_sOH + PO4-3 + H+ = Hfo_sPO4-2 + H2O
-	log_k	17.72
-	delta_h	0	kJ
+	log_k 17.72
+	delta_h 0 kJ
 		#                  Id:	8115802
-		#        log K source:	                              
-		#      Delta H source:	                              
+		#        log K source:	
+		#      Delta H source:	
 		#T and ionic strength:	
 Hfo_wOH + PO4-3 + H+ = Hfo_wPO4-2 + H2O
-	log_k	17.72
-	delta_h	0	kJ
+	log_k 17.72
+	delta_h 0 kJ
 		#                  Id:	8125802
-		#        log K source:	                              
-		#      Delta H source:	                              
+		#        log K source:	
+		#      Delta H source:	
 		#T and ionic strength:	
 Hfo_sOH + H3AsO4 = Hfo_sH2AsO4 + H2O
-	log_k	8.61
-	delta_h	0	kJ
+	log_k 8.61
+	delta_h 0 kJ
 		#                  Id:	8110610
-		#        log K source:	                              
-		#      Delta H source:	                              
+		#        log K source:	
+		#      Delta H source:	
 		#T and ionic strength:	
 Hfo_wOH + H3AsO4 = Hfo_wH2AsO4 + H2O
-	log_k	8.61
-	delta_h	0	kJ
+	log_k 8.61
+	delta_h 0 kJ
 		#                  Id:	8120610
-		#        log K source:	                              
-		#      Delta H source:	                              
+		#        log K source:	
+		#      Delta H source:	
 		#T and ionic strength:	
 Hfo_sOH + H3AsO4 = Hfo_sHAsO4- + H2O + H+
-	log_k	2.81
-	delta_h	0	kJ
+	log_k 2.81
+	delta_h 0 kJ
 		#                  Id:	8110611
-		#        log K source:	                              
-		#      Delta H source:	                              
+		#        log K source:	
+		#      Delta H source:	
 		#T and ionic strength:	
 Hfo_wOH + H3AsO4 = Hfo_wHAsO4- + H2O + H+
-	log_k	2.81
-	delta_h	0	kJ
+	log_k 2.81
+	delta_h 0 kJ
 		#                  Id:	8120611
-		#        log K source:	                              
-		#      Delta H source:	                              
+		#        log K source:	
+		#      Delta H source:	
 		#T and ionic strength:	
-Hfo_sOH + H3AsO4 = Hfo_sOHAsO4-3 + 3H+
-	log_k	-10.12
-	delta_h	0	kJ
+Hfo_sOH + H3AsO4 = Hfo_sOHAsO4-3 + 3 H+
+	log_k -10.12
+	delta_h 0 kJ
 		#                  Id:	8110613
-		#        log K source:	                              
-		#      Delta H source:	                              
+		#        log K source:	
+		#      Delta H source:	
 		#T and ionic strength:	
-Hfo_wOH + H3AsO4 = Hfo_wOHAsO4-3 + 3H+
-	log_k	-10.12
-	delta_h	0	kJ
+Hfo_wOH + H3AsO4 = Hfo_wOHAsO4-3 + 3 H+
+	log_k -10.12
+	delta_h 0 kJ
 		#                  Id:	8120613
-		#        log K source:	                              
-		#      Delta H source:	                              
+		#        log K source:	
+		#      Delta H source:	
 		#T and ionic strength:	
-Hfo_sOH + VO2+ + 2H2O = Hfo_sOHVO4-3 + 4H+
-	log_k	-16.63
-	delta_h	0	kJ
+Hfo_sOH + VO2+ + 2 H2O = Hfo_sOHVO4-3 + 4 H+
+	log_k -16.63
+	delta_h 0 kJ
 		#                  Id:	8119031
-		#        log K source:	                              
-		#      Delta H source:	                              
+		#        log K source:	
+		#      Delta H source:	
 		#T and ionic strength:	
-Hfo_wOH + VO2+ + 2H2O = Hfo_wOHVO4-3 + 4H+
-	log_k	-16.63
-	delta_h	0	kJ
+Hfo_wOH + VO2+ + 2 H2O = Hfo_wOHVO4-3 + 4 H+
+	log_k -16.63
+	delta_h 0 kJ
 		#                  Id:	8129031
-		#        log K source:	                              
-		#      Delta H source:	                              
+		#        log K source:	
+		#      Delta H source:	
 		#T and ionic strength:	
 Hfo_sOH + SO4-2 + H+ = Hfo_sSO4- + H2O
-	log_k	7.78
-	delta_h	0	kJ
+	log_k 7.78
+	delta_h 0 kJ
 		#                  Id:	8117320
-		#        log K source:	                              
-		#      Delta H source:	                              
+		#        log K source:	
+		#      Delta H source:	
 		#T and ionic strength:	
 Hfo_wOH + SO4-2 + H+ = Hfo_wSO4- + H2O
-	log_k	7.78
-	delta_h	0	kJ
+	log_k 7.78
+	delta_h 0 kJ
 		#                  Id:	8127320
-		#        log K source:	                              
-		#      Delta H source:	                              
+		#        log K source:	
+		#      Delta H source:	
 		#T and ionic strength:	
 Hfo_sOH + SO4-2 = Hfo_sOHSO4-2
-	log_k	0.79
-	delta_h	0	kJ
+	log_k 0.79
+	delta_h 0 kJ
 		#                  Id:	8117321
-		#        log K source:	                              
-		#      Delta H source:	                              
+		#        log K source:	
+		#      Delta H source:	
 		#T and ionic strength:	
 Hfo_wOH + SO4-2 = Hfo_wOHSO4-2
-	log_k	0.79
-	delta_h	0	kJ
+	log_k 0.79
+	delta_h 0 kJ
 		#                  Id:	8127321
-		#        log K source:	                              
-		#      Delta H source:	                              
+		#        log K source:	
+		#      Delta H source:	
 		#T and ionic strength:	
 Hfo_sOH + HSeO3- = Hfo_sSeO3- + H2O
-	log_k	4.29
-	delta_h	0	kJ
+	log_k 4.29
+	delta_h 0 kJ
 		#                  Id:	8117610
-		#        log K source:	                              
-		#      Delta H source:	                              
+		#        log K source:	
+		#      Delta H source:	
 		#T and ionic strength:	
 Hfo_wOH + HSeO3- = Hfo_wSeO3- + H2O
-	log_k	4.29
-	delta_h	0	kJ
+	log_k 4.29
+	delta_h 0 kJ
 		#                  Id:	8127610
-		#        log K source:	                              
-		#      Delta H source:	                              
+		#        log K source:	
+		#      Delta H source:	
 		#T and ionic strength:	
 Hfo_sOH + HSeO3- = Hfo_sOHSeO3-2 + H+
-	log_k	-3.23
-	delta_h	0	kJ
+	log_k -3.23
+	delta_h 0 kJ
 		#                  Id:	8117611
-		#        log K source:	                              
-		#      Delta H source:	                              
+		#        log K source:	
+		#      Delta H source:	
 		#T and ionic strength:	
 Hfo_wOH + HSeO3- = Hfo_wOHSeO3-2 + H+
-	log_k	-3.23
-	delta_h	0	kJ
+	log_k -3.23
+	delta_h 0 kJ
 		#                  Id:	8127611
-		#        log K source:	                              
-		#      Delta H source:	                              
+		#        log K source:	
+		#      Delta H source:	
 		#T and ionic strength:	
 Hfo_sOH + SeO4-2 + H+ = Hfo_sSeO4- + H2O
-	log_k	7.73
-	delta_h	0	kJ
+	log_k 7.73
+	delta_h 0 kJ
 		#                  Id:	8117620
-		#        log K source:	                              
-		#      Delta H source:	                              
+		#        log K source:	
+		#      Delta H source:	
 		#T and ionic strength:	
 Hfo_wOH + SeO4-2 + H+ = Hfo_wSeO4- + H2O
-	log_k	7.73
-	delta_h	0	kJ
+	log_k 7.73
+	delta_h 0 kJ
 		#                  Id:	8127620
-		#        log K source:	                              
-		#      Delta H source:	                              
+		#        log K source:	
+		#      Delta H source:	
 		#T and ionic strength:	
 Hfo_sOH + SeO4-2 = Hfo_sOHSeO4-2
-	log_k	0.8
-	delta_h	0	kJ
+	log_k 0.8
+	delta_h 0 kJ
 		#                  Id:	8117621
-		#        log K source:	                              
-		#      Delta H source:	                              
+		#        log K source:	
+		#      Delta H source:	
 		#T and ionic strength:	
 Hfo_wOH + SeO4-2 = Hfo_wOHSeO4-2
-	log_k	0.8
-	delta_h	0	kJ
+	log_k 0.8
+	delta_h 0 kJ
 		#                  Id:	8127621
-		#        log K source:	                              
-		#      Delta H source:	                              
+		#        log K source:	
+		#      Delta H source:	
 		#T and ionic strength:	
 Hfo_sOH + CrO4-2 + H+ = Hfo_sCrO4- + H2O
-	log_k	10.85
-	delta_h	0	kJ
+	log_k 10.85
+	delta_h 0 kJ
 		#                  Id:	8112120
-		#        log K source:	                              
-		#      Delta H source:	                              
+		#        log K source:	
+		#      Delta H source:	
 		#T and ionic strength:	
 Hfo_wOH + CrO4-2 + H+ = Hfo_wCrO4- + H2O
-	log_k	10.85
-	delta_h	0	kJ
+	log_k 10.85
+	delta_h 0 kJ
 		#                  Id:	8122120
-		#        log K source:	                              
-		#      Delta H source:	                              
+		#        log K source:	
+		#      Delta H source:	
 		#T and ionic strength:	
 Hfo_sOH + CrO4-2 = Hfo_sOHCrO4-2
-	log_k	3.9
-	delta_h	0	kJ
+	log_k 3.9
+	delta_h 0 kJ
 		#                  Id:	8112121
-		#        log K source:	                              
-		#      Delta H source:	                              
+		#        log K source:	
+		#      Delta H source:	
 		#T and ionic strength:	
 Hfo_wOH + CrO4-2 = Hfo_wOHCrO4-2
-	log_k	3.9
-	delta_h	0	kJ
+	log_k 3.9
+	delta_h 0 kJ
 		#                  Id:	8122121
-		#        log K source:	                              
-		#      Delta H source:	                              
+		#        log K source:	
+		#      Delta H source:	
 		#T and ionic strength:	
 Hfo_sOH + MoO4-2 + H+ = Hfo_sMoO4- + H2O
-	log_k	9.5
-	delta_h	0	kJ
+	log_k 9.5
+	delta_h 0 kJ
 		#                  Id:	8114800
-		#        log K source:	                              
-		#      Delta H source:	                              
+		#        log K source:	
+		#      Delta H source:	
 		#T and ionic strength:	
 Hfo_wOH + MoO4-2 + H+ = Hfo_wMoO4- + H2O
-	log_k	9.5
-	delta_h	0	kJ
+	log_k 9.5
+	delta_h 0 kJ
 		#                  Id:	8124800
-		#        log K source:	                              
-		#      Delta H source:	                              
+		#        log K source:	
+		#      Delta H source:	
 		#T and ionic strength:	
 Hfo_sOH + MoO4-2 = Hfo_sOHMoO4-2
-	log_k	2.4
-	delta_h	0	kJ
+	log_k 2.4
+	delta_h 0 kJ
 		#                  Id:	8114801
-		#        log K source:	                              
-		#      Delta H source:	                              
+		#        log K source:	
+		#      Delta H source:	
 		#T and ionic strength:	
 Hfo_wOH + MoO4-2 = Hfo_wOHMoO4-2
-	log_k	2.4
-	delta_h	0	kJ
+	log_k 2.4
+	delta_h 0 kJ
 		#                  Id:	8124801
-		#        log K source:	                              
-		#      Delta H source:	                              
+		#        log K source:	
+		#      Delta H source:	
 		#T and ionic strength:	
-Hfo_sOH + Sb(OH)6- + H+ = Hfo_sSbO(OH)4 + 2H2O
-	log_k	8.4
-	delta_h	0	kJ
+Hfo_sOH + Sb(OH)6- + H+ = Hfo_sSbO(OH)4 + 2 H2O
+	log_k 8.4
+	delta_h 0 kJ
 		#                  Id:	8117410
-		#        log K source:	                              
-		#      Delta H source:	                              
+		#        log K source:	
+		#      Delta H source:	
 		#T and ionic strength:	
-Hfo_wOH + Sb(OH)6- + H+ = Hfo_wSbO(OH)4 + 2H2O
-	log_k	8.4
-	delta_h	0	kJ
+Hfo_wOH + Sb(OH)6- + H+ = Hfo_wSbO(OH)4 + 2 H2O
+	log_k 8.4
+	delta_h 0 kJ
 		#                  Id:	8127410
-		#        log K source:	                              
-		#      Delta H source:	                              
+		#        log K source:	
+		#      Delta H source:	
 		#T and ionic strength:	
 Hfo_sOH + Sb(OH)6- = Hfo_sOHSbO(OH)4- + H2O
-	log_k	1.3
-	delta_h	0	kJ
+	log_k 1.3
+	delta_h 0 kJ
 		#                  Id:	8117411
-		#        log K source:	                              
-		#      Delta H source:	                              
+		#        log K source:	
+		#      Delta H source:	
 		#T and ionic strength:	
 Hfo_wOH + Sb(OH)6- = Hfo_wOHSbO(OH)4- + H2O
-	log_k	1.3
-	delta_h	0	kJ
+	log_k 1.3
+	delta_h 0 kJ
 		#                  Id:	8127411
-		#        log K source:	                              
-		#      Delta H source:	                              
+		#        log K source:	
+		#      Delta H source:	
 		#T and ionic strength:	
 Hfo_sOH + Cyanide- + H+ = Hfo_sCyanide + H2O
-	log_k	13
-	delta_h	0	kJ
+	log_k 13
+	delta_h 0 kJ
 		#                  Id:	8111430
-		#        log K source:	                              
-		#      Delta H source:	                              
+		#        log K source:	
+		#      Delta H source:	
 		#T and ionic strength:	
 Hfo_wOH + Cyanide- + H+ = Hfo_wCyanide + H2O
-	log_k	13
-	delta_h	0	kJ
+	log_k 13
+	delta_h 0 kJ
 		#                  Id:	8121430
-		#        log K source:	                              
-		#      Delta H source:	                              
+		#        log K source:	
+		#      Delta H source:	
 		#T and ionic strength:	
 Hfo_sOH + Cyanide- = Hfo_sOHCyanide-
-	log_k	5.7
-	delta_h	0	kJ
+	log_k 5.7
+	delta_h 0 kJ
 		#                  Id:	8111431
-		#        log K source:	                              
-		#      Delta H source:	                              
+		#        log K source:	
+		#      Delta H source:	
 		#T and ionic strength:	
 Hfo_wOH + Cyanide- = Hfo_wOHCyanide-
-	log_k	5.7
-	delta_h	0	kJ
+	log_k 5.7
+	delta_h 0 kJ
 		#                  Id:	8121431
-		#        log K source:	                              
-		#      Delta H source:	                              
+		#        log K source:	
+		#      Delta H source:	
 		#T and ionic strength:	
 END
 
diff --git a/phreeqc.dat b/phreeqc.dat
index 6bfc87cd..5fe91c4a 100644
--- a/phreeqc.dat
+++ b/phreeqc.dat
@@ -1,69 +1,73 @@
+# File 1 = C:\GitPrograms\phreeqc3-1\database\phreeqc.dat, 07/05/2024  14:37, 1961 lines, 56151 bytes, md5=996b3d979d94f4baeb9d27addf2b91a4
+# Created 17 May 2024 14:30:43
+# c:\3rdParty\lsp\lsp.exe  -f2 -k="asis" -ts "phreeqc.dat"
+
 # PHREEQC.DAT for calculating temperature and pressure dependence of reactions, and the specific conductance and viscosity of the solution. Based on:
 #   diffusion coefficients and molal volumina of aqueous species, solubility and volume of minerals, and critical temperatures and pressures of gases in Peng-Robinson's EOS.
 # Details are given at the end of this file.
 
 SOLUTION_MASTER_SPECIES
 #
-#element  species	 alk	gfw_formula	element_gfw
+#element    species alk gfw_formula     element_gfw
 #
-H	    H+		-1.0	   H		  1.008
-H(0)	    H2		 0	   H
-H(1)	    H+		-1.0	   H   
-E	     e-		 0	   0		   0
-O	   H2O		 0	   O		  16.0
-O(0)	    O2		 0	   O
-O(-2)	   H2O		 0	   0
-Ca	    Ca+2 	 0	  Ca		 40.08
-Mg	    Mg+2 	 0	  Mg		 24.312
-Na	    Na+		 0	  Na		 22.9898
-K	     K+		 0	  K		 39.102
-Fe	    Fe+2 	 0	  Fe		 55.847
-Fe(+2)	    Fe+2 	 0	  Fe
-Fe(+3)	    Fe+3 	-2.0	  Fe
-Mn	    Mn+2 	 0	  Mn		 54.938
-Mn(+2)	    Mn+2 	 0	  Mn
-Mn(+3)	    Mn+3 	 0	  Mn
-Al	    Al+3 	 0	  Al		 26.9815
-Ba	    Ba+2 	 0	  Ba		 137.34
-Sr	    Sr+2 	 0	  Sr		 87.62
-Si	 H4SiO4		 0	SiO2	 	 28.0843
-Cl	    Cl-		 0	  Cl		 35.453
-C	   CO3-2	 2.0	HCO3		 12.0111
-C(+4)	   CO3-2	 2.0	HCO3
-C(-4)	   CH4		 0	 CH4
-Alkalinity CO3-2	 1.0	Ca0.5(CO3)0.5	  50.05
-S	   SO4-2	 0	 SO4		  32.064
-S(6)	   SO4-2	 0	 SO4
-S(-2)	     HS-	 1.0	   S
-N	    NO3- 	 0	   N		  14.0067
-N(+5)		NO3-	0	N
-N(+3)		NO2-	0	N
-N(0)	     N2		 0	   N
-N(-3)		NH4+	0	N		14.0067
-#Amm	   AmmH+	 0	AmmH		  17.031
-B	   H3BO3	 0	   B		  10.81
-P	    PO4-3	 2.0	   P		  30.9738
-F	      F-	 0	   F		  18.9984
-Li	     Li+	 0	  Li		   6.939
-Br	     Br-	 0	  Br		  79.904
-Zn	     Zn+2	 0	  Zn		  65.37
-Cd	     Cd+2	 0	  Cd		 112.4
-Pb	     Pb+2	 0	  Pb		 207.19
-Cu	     Cu+2	 0	  Cu		  63.546
-Cu(+2)	     Cu+2	 0	  Cu
-Cu(+1)	     Cu+1	 0	  Cu
-# redox-uncoupled gases
-Hdg	     Hdg	 0	 Hdg		   2.016 # H2 gas
-Oxg	     Oxg	 0	 Oxg		  32 # O2 gas
-Mtg	     Mtg	 0	 Mtg		  16.032 # CH4 gas
-Sg		H2Sg	 0.0	H2Sg		32.064 # H2S gas
-Ntg	     Ntg	 0	 Ntg		  28.0134 # N2 gas
+H           H+      -1  H               1.008
+H(0)        H2      0   H
+H(1)        H+      -1  H
+E           e-      1   0               0
+O           H2O     0   O               16
+O(0)        O2      0   O
+O(-2)       H2O     0   0
+Ca          Ca+2    0   Ca              40.08
+Mg          Mg+2    0   Mg              24.312
+Na          Na+     0   Na              22.9898
+K           K+      0   K               39.102
+Fe          Fe+2    0   Fe              55.847
+Fe(+2)      Fe+2    0   Fe
+Fe(+3)      Fe+3    -2  Fe
+Mn          Mn+2    0   Mn              54.938
+Mn(+2)      Mn+2    0   Mn
+Mn(+3)      Mn+3    0   Mn
+Al          Al+3    0   Al              26.9815
+Ba          Ba+2    0   Ba              137.34
+Sr          Sr+2    0   Sr              87.62
+Si          H4SiO4  0   SiO2            28.0843
+Cl          Cl-     0   Cl              35.453
+C           CO3-2   2   HCO3            12.0111
+C(+4)       CO3-2   2   HCO3
+C(-4)       CH4     0   CH4
+Alkalinity  CO3-2   1   Ca0.5(CO3)0.5   50.05
+S           SO4-2   0   SO4             32.064
+S(6)        SO4-2   0   SO4
+S(-2)       HS-     1   S
+N           NO3-    0   N               14.0067
+N(+5)       NO3-    0   N
+N(+3)       NO2-    0   N
+N(0)        N2      0   N
+N(-3)       NH4+    0   N               14.0067
+#Amm        AmmH+   0   AmmH            17.031
+B           H3BO3   0   B               10.81
+P           PO4-3   2   P               30.9738
+F           F-      0   F               18.9984
+Li          Li+     0   Li              6.939
+Br          Br-     0   Br              79.904
+Zn          Zn+2    0   Zn              65.37
+Cd          Cd+2    0   Cd              112.4
+Pb          Pb+2    0   Pb              207.19
+Cu          Cu+2    0   Cu              63.546
+Cu(+2)      Cu+2    0   Cu
+Cu(+1)      Cu+1    0   Cu
+#   redox-uncoupled gases
+Hdg         Hdg     0   Hdg             2.016   #   H2  gas
+Oxg         Oxg     0   Oxg             32      #   O2  gas
+Mtg         Mtg     0   Mtg             16.032  #   CH4 gas
+Sg          H2Sg    0   H2Sg            32.064  #   H2S gas
+Ntg         Ntg     0   Ntg             28.0134 #   N2  gas
 
 SOLUTION_SPECIES
 H+ = H+
-	-gamma	9.0     0
-	-viscosity  9.35e-2  -8.31e-2  2.487e-2  4.49e-4  2.01e-2  1.570 # for viscosity parameters see ref. 4
-	-dw	9.31e-9  838  16.315  0  2.376  24.01  0
+	-gamma 9 0
+	-viscosity 9.35e-2 -8.31e-2 2.487e-2 4.49e-4 2.01e-2 1.57 # for viscosity parameters see ref. 4
+	-dw 9.31e-9 838 16.315 0 2.376 24.01 0
 #		Dw(25 C) dw_T  a      a2  visc   a3    a_v_dif
 # Dw(TK) = 9.31e-9 * exp(838 / TK - 838 / 298.15) * viscos_0_25 / viscos_0_tc
 # a = DH ion size, a2 = exponent, visc = viscosity exponent, a3(H+) = 24.01 = new dw calculation from A.D. 2024, a_v_dif = exponent in (viscos_0_tc / viscos)^a_v_dif
@@ -76,243 +80,243 @@ H+ = H+
 # If a_v_dif <> 0, Dw(TK) *= (viscos_0_tc / viscos)^a_v_dif in TRANSPORT.
 e- = e-
 H2O = H2O
-	-dw	2.299e-9  -254
+	-dw 2.299e-9 -254
 # H2O + 0.01e- = H2O-0.01; -log_k -9 # aids convergence
 Li+ = Li+
-	-gamma	6.0     0 # The apparent volume parameters are defined in ref. 1 & 2
-	-Vm	-0.419  -0.069  13.16  -2.78  0.416  0  0.296  -12.4  -2.74e-3  1.26 # ref. 2 and Ellis, 1968, J. Chem. Soc. A, 1138
-	-viscosity  0.162  -2.45e-2  3.73e-2  9.7e-4  8.1e-4  2.087 # < 10 M LiCl
-	-dw	1.03e-9  -14  4.03  0.8341  1.679
+	-gamma 6 0 # The apparent volume parameters are defined in ref. 1 & 2
+	-Vm -0.419 -0.069 13.16 -2.78 0.416 0 0.296 -12.4 -2.74e-3 1.26 # ref. 2 and Ellis, 1968, J. Chem. Soc. A, 1138
+	-viscosity 0.162 -2.45e-2 3.73e-2 9.7e-4 8.1e-4 2.087 # < 10 M LiCl
+	-dw 1.03e-9 -14 4.03 0.8341 1.679
 Na+ = Na+
-	-gamma	4.0     0.075
-	-gamma	4.08 0.082 # halite solubility
-	-Vm	2.28  -4.38  -4.1  -0.586  0.09  4  0.3  52  -3.33e-3  0.566
+	-gamma 4 0.075
+	-gamma 4.08 0.082 # halite solubility
+	-Vm 2.28 -4.38 -4.1 -0.586 0.09 4 0.3 52 -3.33e-3 0.566
 	# -Vm   2.28  -4.38  -4.1  -0.586  0.09  4  0.3  52  -3.33e-3  0.45 # for densities (rho) when I > 3.
-	-viscosity  0.1387  -8.66e-2  1.25e-2  1.45e-2  7.5e-3  1.062
-	-dw	1.33e-9  75  3.627  0  0.7037
+	-viscosity 0.1387 -8.66e-2 1.25e-2 1.45e-2 7.5e-3 1.062
+	-dw 1.33e-9 75 3.627 0 0.7037
 K+ = K+
-	-gamma	3.5     0.015
-	-Vm	3.322  -1.473  6.534  -2.712  9.06e-2  3.5  0  29.7  0  1
-	-viscosity  0.116  -0.191  1.52e-2  1.40e-2  2.59e-2  0.9028
-	-dw	1.96e-9  254  3.484  0  0.1964
+	-gamma 3.5 0.015
+	-Vm 3.322 -1.473 6.534 -2.712 9.06e-2 3.5 0 29.7 0 1
+	-viscosity 0.116 -0.191 1.52e-2 1.4e-2 2.59e-2 0.9028
+	-dw 1.96e-9 254 3.484 0 0.1964
 Mg+2 = Mg+2
-	-gamma	5.5     0.20
-	-Vm	-1.410  -8.6  11.13  -2.39  1.332  5.5  1.29  -32.9  -5.86e-3  1
-	-viscosity  0.426  0  0  1.66e-3  4.32e-3  2.461
-	-dw	0.705e-9  -4  5.569  0  1.047
+	-gamma 5.5 0.2
+	-Vm -1.41 -8.6 11.13 -2.39 1.332 5.5 1.29 -32.9 -5.86e-3 1
+	-viscosity 0.426 0 0 1.66e-3 4.32e-3 2.461
+	-dw 0.705e-9 -4 5.569 0 1.047
 Ca+2 = Ca+2
-	-gamma	5.0     0.1650
-	-Vm     -0.3456  -7.252  6.149  -2.479  1.239  5  1.60  -57.1  -6.12e-3  1
-	-viscosity  0.359  -0.158  4.2e-2  1.5e-3  8.04e-3  2.30 # ref. 4, CaCl2 < 6 M
-	-dw	0.792e-9  34  5.411  0  1.046
+	-gamma 5 0.165
+	-Vm -0.3456 -7.252 6.149 -2.479 1.239 5 1.6 -57.1 -6.12e-3 1
+	-viscosity 0.359 -0.158 4.2e-2 1.5e-3 8.04e-3 2.3 # ref. 4, CaCl2 < 6 M
+	-dw 0.792e-9 34 5.411 0 1.046
 Sr+2 = Sr+2
-	-gamma	5.260	0.121
-	-Vm	-1.57e-2  -10.15  10.18  -2.36  0.860  5.26  0.859  -27.0  -4.1e-3  1.97
-	-viscosity  0.472  -0.252  5.51e-3  3.67e-3  0  1.876
-	-dw	0.794e-9  160  0.680  0.767  1e-9  0.912
+	-gamma 5.26 0.121
+	-Vm -1.57e-2 -10.15 10.18 -2.36 0.86 5.26 0.859 -27 -4.1e-3 1.97
+	-viscosity 0.472 -0.252 5.51e-3 3.67e-3 0 1.876
+	-dw 0.794e-9 160 0.68 0.767 1e-9 0.912
 Ba+2 = Ba+2
-	-gamma	5.0  0
-	-gamma	4.0  0.153 # Barite solubility
-	-Vm	2.063  -10.06  1.9534  -2.36  0.4218  5  1.58  -12.03  -8.35e-3  1
-	-viscosity  0.338  -0.227  1.39e-2  3.07e-2  0  0.768
-	-dw	0.848e-9  174  10.53  0  3.0
+	-gamma 5 0
+	-gamma 4 0.153 # Barite solubility
+	-Vm 2.063 -10.06 1.9534 -2.36 0.4218 5 1.58 -12.03 -8.35e-3 1
+	-viscosity 0.338 -0.227 1.39e-2 3.07e-2 0 0.768
+	-dw 0.848e-9 174 10.53 0 3
 Fe+2 = Fe+2
-	-gamma  6.0	0
-	-Vm	-0.3255  -9.687  1.536  -2.379  0.3033  6  -4.21e-2  39.7  0  1
-	-dw	0.719e-9
+	-gamma 6 0
+	-Vm -0.3255 -9.687 1.536 -2.379 0.3033 6 -4.21e-2 39.7 0 1
+	-dw 0.719e-9
 Mn+2 = Mn+2
-	-gamma  6.0	0
-	-Vm	-1.10  -8.03  4.08  -2.45  1.4  6  8.07  0  -1.51e-2  0.118
-	-dw	0.688e-9
+	-gamma 6 0
+	-Vm -1.1 -8.03 4.08 -2.45 1.4 6 8.07 0 -1.51e-2 0.118
+	-dw 0.688e-9
 Al+3 = Al+3
-	-gamma  9.0	0
-	-Vm	-2.28  -17.1  10.9  -2.07  2.87  9  0  0  5.5e-3  1 # ref. 2 and Barta and Hepler, 1986, Can. J.C. 64, 353.
-	-dw	0.559e-9
+	-gamma 9 0
+	-Vm -2.28 -17.1 10.9 -2.07 2.87 9 0 0 5.5e-3 1 # ref. 2 and Barta and Hepler, 1986, Can. J.C. 64, 353
+	-dw 0.559e-9
 H4SiO4 = H4SiO4
-	-Vm	10.5  1.7  20  -2.7  0.1291 # supcrt + 2*H2O in a1
-	-dw	1.10e-9
+	-Vm 10.5 1.7 20 -2.7 0.1291 # supcrt  2*H2O in a1
+	-dw 1.1e-9
 Cl- = Cl-
-	-gamma	3.5     0.015
-	-gamma	3.63  0.017 # cf. pitzer.dat
-	-Vm	4.465  4.801  4.325  -2.847  1.748  0  -0.331  20.16  0  1
-	-viscosity  0  0  0  0  0  0  1 # the reference solute
-	-dw	2.033e-9  216  3.160  0.2071  0.7432
+	-gamma 3.5 0.015
+	-gamma 3.63 0.017 # cf. pitzer.dat
+	-Vm 4.465 4.801 4.325 -2.847 1.748 0 -0.331 20.16 0 1
+	-viscosity 0 0 0 0 0 0 1 # the reference solute
+	-dw 2.033e-9 216 3.16 0.2071 0.7432
 CO3-2 = CO3-2
-	-gamma	5.4	0
-	-Vm	6.09  -2.78  -0.405  -5.30  5.02  0  0.169  101  -1.38e-2  0.9316
-	-viscosity  -0.5  0.6521  5.44e-3  1.06e-3  -2.18e-2  1.208  -2.147
-	-dw	0.955e-9  -103  2.246  7.13e-2  0.3686
+	-gamma 5.4 0
+	-Vm 6.09 -2.78 -0.405 -5.3 5.02 0 0.169 101 -1.38e-2 0.9316
+	-viscosity -0.5 0.6521 5.44e-3 1.06e-3 -2.18e-2 1.208 -2.147
+	-dw 0.955e-9 -103 2.246 7.13e-2 0.3686
 SO4-2 = SO4-2
-	-gamma  5.0	-0.04
-	-Vm  -7.77  43.17  176  -51.45  3.794  0  42.99  -541  -0.145  0.45 # with analytical_expressions for log K of NaSO4-, KSO4- & MgSO4, 0 - 200 oC
-	-viscosity  -0.30  0.501  2.57e-3  0.195  3.14e-2  2.015  0.605
-	-dw	1.07e-9  -114  17  6.02e-2  4.94e-2
+	-gamma 5 -0.04
+	-Vm -7.77 43.17 176 -51.45 3.794 0 42.99 -541 -0.145 0.45 # with analytical_expressions for log K of NaSO4-, KSO4- & MgSO4, 0 - 200 oC
+	-viscosity -0.3 0.501 2.57e-3 0.195 3.14e-2 2.015 0.605
+	-dw 1.07e-9 -114 17 6.02e-2 4.94e-2
 NO3- = NO3-
-	-gamma	3.0	0
-	-Vm	6.32  6.78  0  -3.06  0.346  0  0.93  0  -0.012  1
-	-viscosity  8.37e-2  -0.458  1.54e-2  0.340  1.79e-2  5.02e-2  0.7381
-	-dw	1.90e-9  104  1.11
+	-gamma 3 0
+	-Vm 6.32 6.78 0 -3.06 0.346 0 0.93 0 -0.012 1
+	-viscosity 8.37e-2 -0.458 1.54e-2 0.34 1.79e-2 5.02e-2 0.7381
+	-dw 1.9e-9 104 1.11
 #AmmH+ = AmmH+
 #	-gamma	2.5	0
 #	-Vm	5.35  2.345  3.72  -2.88 1.55  2.5  -4.54  217  2.344e-2  0.569
 #	-viscosity  9.9e-2  -0.159  1.36e-2  6.51e-3  3.21e-2  0.972
 #	-dw	1.98e-9  178  3.747  0  1.220
 H3BO3 = H3BO3
-	-Vm 7.0643  8.8547  3.5844  -3.1451  -0.20  # supcrt
-	-dw	1.1e-9
+	-Vm 7.0643 8.8547 3.5844 -3.1451 -0.2 # supcrt
+	-dw 1.1e-9
 PO4-3 = PO4-3
-	-gamma  4.0	0
-	-Vm	1.24  -9.07  9.31  -2.4  5.61  0  0  0  -1.41e-2  1
-	-dw	0.612e-9
+	-gamma 4 0
+	-Vm 1.24 -9.07 9.31 -2.4 5.61 0 0 0 -1.41e-2 1
+	-dw 0.612e-9
 F- = F-
-	-gamma	3.5     0
-	-Vm	0.928  1.36  6.27  -2.84  1.84  0  0  -0.318  0  1
-	-viscosity  0  2.85e-2  1.35e-2  6.11e-2  4.38e-3  1.384  0.586
-	-dw	1.46e-9  -36  4.352
+	-gamma 3.5 0
+	-Vm 0.928 1.36 6.27 -2.84 1.84 0 0 -0.318 0 1
+	-viscosity 0 2.85e-2 1.35e-2 6.11e-2 4.38e-3 1.384 0.586
+	-dw 1.46e-9 -36 4.352
 Br- = Br-
-	-gamma  3.0	0
-	-Vm	6.72  2.85  4.21  -3.14  1.38  0  -9.56e-2  7.08  -1.56e-3  1
-	-viscosity  -1.15e-2  -5.75e-2  5.72e-2  1.46e-2  0.116  0.9295  0.820
-	-dw	2.01e-9  139  2.94  0  1.304
+	-gamma 3 0
+	-Vm 6.72 2.85 4.21 -3.14 1.38 0 -9.56e-2 7.08 -1.56e-3 1
+	-viscosity -1.15e-2 -5.75e-2 5.72e-2 1.46e-2 0.116 0.9295 0.82
+	-dw 2.01e-9 139 2.94 0 1.304
 Zn+2 = Zn+2
-	-gamma  5.0	0
-	-Vm	-1.96  -10.4  14.3  -2.35  1.46  5  -1.43  24  1.67e-2  1.11
-	-dw	0.715e-9
+	-gamma 5 0
+	-Vm -1.96 -10.4 14.3 -2.35 1.46 5 -1.43 24 1.67e-2 1.11
+	-dw 0.715e-9
 Cd+2 = Cd+2
-	-Vm	1.63  -10.7  1.01  -2.34  1.47  5  0  0  0  1
-	-dw	0.717e-9
+	-Vm 1.63 -10.7 1.01 -2.34 1.47 5 0 0 0 1
+	-dw 0.717e-9
 Pb+2 = Pb+2
-	-Vm	-0.0051  -7.7939  8.8134  -2.4568  1.0788 4.5 # supcrt
-	-dw	0.945e-9
+	-Vm -0.0051 -7.7939 8.8134 -2.4568 1.0788 4.5 # supcrt
+	-dw 0.945e-9
 Cu+2 = Cu+2
-	-gamma  6.0	0
-	-Vm	-1.13  -10.5  7.29  -2.35  1.61  6  9.78e-2  0  3.42e-3  1
-	-dw	0.733e-9
+	-gamma 6 0
+	-Vm -1.13 -10.5 7.29 -2.35 1.61 6 9.78e-2 0 3.42e-3 1
+	-dw 0.733e-9
 # redox-uncoupled gases
 Hdg = Hdg # H2
-	-Vm	6.52  0.78  0.12 # supcrt
-	-dw	5.13e-9
+	-Vm 6.52 0.78 0.12 # supcrt
+	-dw 5.13e-9
 Oxg = Oxg # O2
-	-Vm	5.7889  6.3536  3.2528  -3.0417  -0.3943 # supcrt
-	-dw	2.35e-9
+	-Vm 5.7889 6.3536 3.2528 -3.0417 -0.3943 # supcrt
+	-dw 2.35e-9
 Mtg = Mtg # CH4
-	-Vm	9.01  -1.11  0  -1.85  -1.50 # Hnedkovsky et al., 1996, JCT 28, 125
-	-dw	1.85e-9
+	-Vm 9.01 -1.11 0 -1.85 -1.5 # Hnedkovsky et al., 1996, JCT 28, 125
+	-dw 1.85e-9
 Ntg = Ntg # N2
-	-Vm 7 # Pray et al., 1952, IEC 44. 1146
-	-dw	1.96e-9  -90 # Cadogan et al. 2014, JCED 59, 519
+	-Vm 7 # Pray et al., 1952, IEC 44 1146
+	-dw 1.96e-9 -90 # Cadogan et al. 2014, JCED 59, 519
 H2Sg = H2Sg # H2S
-	-Vm	1.39  28.3  0  -7.22  -0.59 # Hnedkovsky et al., 1996, JCT 28, 125
-	-dw	2.1e-9
+	-Vm 1.39 28.3 0 -7.22 -0.59 # Hnedkovsky et al., 1996, JCT 28, 125
+	-dw 2.1e-9
 # aqueous species
 H2O = OH- + H+
-	-analytic  293.29227  0.1360833  -10576.913  -123.73158  0  -6.996455e-5
-	-gamma	3.5	0
-	-Vm	-9.66  28.5  80.0 -22.9 1.89 0 1.09 0 0 1
-	-viscosity  -1.02e-1  0.189  9.4e-3  -4e-5  0  3.281  -2.053 # < 5 M Li,Na,KOH
-	-dw	5.27e-9  478  0.8695
+	-analytic 293.29227 0.1360833 -10576.913 -123.73158 0 -6.996455e-5
+	-gamma 3.5 0
+	-Vm -9.66 28.5 80 -22.9 1.89 0 1.09 0 0 1
+	-viscosity -1.02e-1 0.189 9.4e-3 -4e-5 0 3.281 -2.053 # < 5 M Li,Na,KOH
+	-dw 5.27e-9 478 0.8695
 2 H2O = O2 + 4 H+ + 4 e-
-	-log_k  -86.08
+	-log_k -86.08
 	-delta_h 134.79 kcal
-	-Vm	5.7889  6.3536  3.2528  -3.0417  -0.3943 # supcrt
-	-dw	2.35e-9
+	-Vm 5.7889 6.3536 3.2528 -3.0417 -0.3943 # supcrt
+	-dw 2.35e-9
 2 H+ + 2 e- = H2
-	-log_k  -3.15
+	-log_k -3.15
 	-delta_h -1.759 kcal
-	-Vm	6.52  0.78  0.12 # supcrt
-	-dw	5.13e-9
+	-Vm 6.52 0.78 0.12 # supcrt
+	-dw 5.13e-9
 H+ + Cl- = HCl
-	-log_k  -0.5
-	-analytical_expression  0.334  -2.684e-3  1.015 # from Pitzer.dat, up to 15 M HCl, 0 - 50�C
-	-gamma  0  0.4256
-	-viscosity  0.921  -0.765  8.32e-3  8.25e-4  2.53e-3 4.223
+	-log_k -0.5
+	-analytical_expression 0.334 -2.684e-3 1.015 # from Pitzer.dat, up to 15 M HCl, 0 - 50�C
+	-gamma 0 0.4256
+	-viscosity 0.921 -0.765 8.32e-3 8.25e-4 2.53e-3 4.223
 CO3-2 + H+ = HCO3-
-	-log_k  10.329;  -delta_h  -3.561 kcal
-	-analytic  107.8871  0.03252849  -5151.79  -38.92561  563713.9
-	-gamma  5.4  0
-	-Vm	10.26  -2.92  -12.58  -0.241  2.23  0  -5.49  320  2.83e-2  1.144
-	-viscosity  -0.6  1.366  -1.216e-2  0e-2  3.139e-2  -1.135  1.253
-	-dw	1.18e-9  -190  11.386
+	-log_k 10.329;  -delta_h -3.561 kcal
+	-analytic 107.8871 0.03252849 -5151.79 -38.92561 563713.9
+	-gamma 5.4 0
+	-Vm 10.26 -2.92 -12.58 -0.241 2.23 0 -5.49 320 2.83e-2 1.144
+	-viscosity -0.6 1.366 -1.216e-2 0e-2 3.139e-2 -1.135 1.253
+	-dw 1.18e-9 -190 11.386
 CO3-2 + 2 H+ = CO2 + H2O
-	-log_k  16.681
+	-log_k 16.681
 	-delta_h -5.738 kcal
-	-analytic  464.1965  0.09344813  -26986.16  -165.75951  2248628.9
-	-Vm	7.29  0.92  2.07  -1.23  -1.60 # McBride et al. 2015, JCED 60, 171
-	-gamma  0 0.066 # Rumpf et al. 1994, J. Sol. Chem. 23, 431
-	-dw	1.92e-9  -120 # TK dependence from Cadogan et al. 2014, , JCED 59, 519
-2CO2 = (CO2)2 # activity correction for CO2 solubility at high P, T
-	-log_k  -1.8
-	-analytical_expression  8.68  -0.0103  -2190
-	-Vm	14.58  1.84  4.14  -2.46  -3.20
-	-dw	1.92e-9  -120 # TK dependence from Cadogan et al. 2014, , JCED 59, 519
+	-analytic 464.1965 0.09344813 -26986.16 -165.75951 2248628.9
+	-Vm 7.29 0.92 2.07 -1.23 -1.6 # McBride et al. 2015, JCED 60, 171
+	-gamma 0 0.066 # Rumpf et al. 1994, J. Sol. Chem. 23, 431
+	-dw 1.92e-9 -120 # TK dependence from Cadogan et al. 2014, , JCED 59, 519
+2 CO2 = (CO2)2 # activity correction for CO2 solubility at high P, T
+	-log_k -1.8
+	-analytical_expression 8.68 -0.0103 -2190
+	-Vm 14.58 1.84 4.14 -2.46 -3.2
+	-dw 1.92e-9 -120 # TK dependence from Cadogan et al. 2014, , JCED 59, 519
 CO3-2 + 10 H+ + 8 e- = CH4 + 3 H2O
-	-log_k  41.071
+	-log_k 41.071
 	-delta_h -61.039 kcal
-	-Vm	9.01  -1.11  0  -1.85  -1.50 # Hnedkovsky et al., 1996, JCT 28, 125
-	-dw	1.85e-9
+	-Vm 9.01 -1.11 0 -1.85 -1.5 # Hnedkovsky et al., 1996, JCT 28, 125
+	-dw 1.85e-9
 SO4-2 + H+ = HSO4-
-	-log_k	1.988;  -delta_h 3.85	kcal
-	-analytic  -56.889  0.006473  2307.9  19.8858
-	-Vm	8.2 9.2590  2.1108  -3.1618 1.1748  0 -0.3 15 0 1
-	-viscosity  0.5  -6.97e-2  6.07e-2  1e-5  -0.1333  0.4865  0.7987
-	-dw	1.22e-9  1000  15.0  2.861
+	-log_k 1.988;  -delta_h 3.85 kcal
+	-analytic -56.889 0.006473 2307.9 19.8858
+	-Vm 8.2 9.259 2.1108 -3.1618 1.1748 0 -0.3 15 0 1
+	-viscosity 0.5 -6.97e-2 6.07e-2 1e-5 -0.1333 0.4865 0.7987
+	-dw 1.22e-9 1000 15 2.861
 HS- = S-2 + H+
-	-log_k  -12.918
-	-delta_h 12.1   kcal
-	-gamma  5.0	0
-	-dw	0.731e-9
+	-log_k -12.918
+	-delta_h 12.1 kcal
+	-gamma 5 0
+	-dw 0.731e-9
 SO4-2 + 9 H+ + 8 e- = HS- + 4 H2O
-	-log_k  33.65
-	-delta_h -60.140 kcal
-	-gamma  3.5	0
-	-Vm	5.0119  4.9799  3.4765  -2.9849  1.4410 # supcrt
-	-dw	1.73e-9
+	-log_k 33.65
+	-delta_h -60.14 kcal
+	-gamma 3.5 0
+	-Vm 5.0119 4.9799 3.4765 -2.9849 1.441 # supcrt
+	-dw 1.73e-9
 HS- + H+ = H2S
-	-log_k  6.994; -delta_h  -5.30 kcal
-	-analytical  -11.17  0.02386  3279.0
-	-Vm	1.39  28.3  0  -7.22  -0.59 # Hnedkovsky et al., 1996, JCT 28, 125
-	-dw	2.1e-9
-2H2S = (H2S)2 # activity correction for H2S solubility at high P, T
-	-analytical_expression   10.227  -0.01384  -2200
-	-Vm	36.41  -71.95  0  0  2.58
-	-dw	2.1e-9
+	-log_k 6.994; -delta_h -5.3 kcal
+	-analytical -11.17 0.02386 3279
+	-Vm 1.39 28.3 0 -7.22 -0.59 # Hnedkovsky et al., 1996, JCT 28, 125
+	-dw 2.1e-9
+2 H2S = (H2S)2 # activity correction for H2S solubility at high P, T
+	-analytical_expression 10.227 -0.01384 -2200
+	-Vm 36.41 -71.95 0 0 2.58
+	-dw 2.1e-9
 H2Sg = HSg- + H+
-	-log_k  -6.994; -delta_h  5.30 kcal
-	-analytical_expression  11.17  -0.02386  -3279.0
-	-gamma  3.5	0
-	-Vm	5.0119  4.9799  3.4765  -2.9849  1.4410 # supcrt
-	-dw	1.73e-9
-2H2Sg = (H2Sg)2 # activity correction for H2S solubility at high P, T
-	-analytical_expression   10.227  -0.01384  -2200
-	-Vm	36.41  -71.95  0  0  2.58
-	-dw	2.1e-9
+	-log_k -6.994; -delta_h 5.3 kcal
+	-analytical_expression 11.17 -0.02386 -3279
+	-gamma 3.5 0
+	-Vm 5.0119 4.9799 3.4765 -2.9849 1.441 # supcrt
+	-dw 1.73e-9
+2 H2Sg = (H2Sg)2 # activity correction for H2S solubility at high P, T
+	-analytical_expression 10.227 -0.01384 -2200
+	-Vm 36.41 -71.95 0 0 2.58
+	-dw 2.1e-9
 NO3- + 2 H+ + 2 e- = NO2- + H2O
-	-log_k  28.570
-	-delta_h -43.760 kcal
-	-gamma  3.0	0
-	-Vm	5.5864  5.8590  3.4472  -3.0212  1.1847 # supcrt
-	-dw	1.91e-9
+	-log_k 28.57
+	-delta_h -43.76 kcal
+	-gamma 3 0
+	-Vm 5.5864 5.859 3.4472 -3.0212 1.1847 # supcrt
+	-dw 1.91e-9
 2 NO3- + 12 H+ + 10 e- = N2 + 6 H2O
-	-log_k  207.08
-	-delta_h -312.130 kcal
-	-Vm	7 # Pray et al., 1952, IEC 44. 1146
-	-dw	1.96e-9  -90 # Cadogan et al. 2014, JCED 59, 519
+	-log_k 207.08
+	-delta_h -312.13 kcal
+	-Vm 7 # Pray et al., 1952, IEC 44 1146
+	-dw 1.96e-9 -90 # Cadogan et al. 2014, JCED 59, 519
 NO3- + 10 H+ + 8 e- = NH4+ + 3 H2O
-	-log_k	119.077
-	-delta_h -187.055	kcal	
-	-gamma	2.5	0
-	-Vm	5.35  2.345  3.72  -2.88 1.55  2.5  -4.54  217  2.344e-2  0.569
-	-viscosity  9.9e-2  -0.159  1.36e-2  6.51e-3  3.21e-2  0.972
-	-dw	1.98e-9  178  3.747  0  1.220
+	-log_k 119.077
+	-delta_h -187.055 kcal
+	-gamma 2.5 0
+	-Vm 5.35 2.345 3.72 -2.88 1.55 2.5 -4.54 217 2.344e-2 0.569
+	-viscosity 9.9e-2 -0.159 1.36e-2 6.51e-3 3.21e-2 0.972
+	-dw 1.98e-9 178 3.747 0 1.22
 
 #AmmH+ = Amm + H+
 NH4+ = NH3 + H+
-	-log_k  -9.252
-	-delta_h 12.48  kcal
-	-analytic  0.6322  -0.001225  -2835.76
-	-Vm	6.69  2.8  3.58  -2.88  1.43
-	-viscosity  0.08  0  0  7.82e-3  -0.134  -0.986
-	-dw	2.28e-9
+	-log_k -9.252
+	-delta_h 12.48 kcal
+	-analytic 0.6322 -0.001225 -2835.76
+	-Vm 6.69 2.8 3.58 -2.88 1.43
+	-viscosity 0.08 0 0 7.82e-3 -0.134 -0.986
+	-dw 2.28e-9
 #NO3- + 10 H+ + 8 e- = AmmH+ + 3 H2O
 #	  -log_k  119.077
 #	  -delta_h -187.055	  kcal
@@ -320,351 +324,351 @@ NH4+ = NH3 + H+
 #	  -Vm	4.837  2.345  5.522  -2.88 1.096  3  -1.456  75.0  7.17e-3  1
 #AmmH+ + SO4-2 = AmmHSO4-
 NH4+ + SO4-2 = NH4SO4-
-	-gamma	6.54	-0.08
-	-log_k	1.106;	-delta_h  4.30 kcal
-	-Vm	-3.23  0  -68.42  0  -14.27  0  68.51  0  -0.4099  0.2339
-	-viscosity  0.24  0  0  3.3e-3  -0.10  0.528  0.748
-	-dw	1.35e-9  500  12.50  3.0  -1
+	-gamma 6.54 -0.08
+	-log_k 1.106;	-delta_h 4.3 kcal
+	-Vm -3.23 0 -68.42 0 -14.27 0 68.51 0 -0.4099 0.2339
+	-viscosity 0.24 0 0 3.3e-3 -0.1 0.528 0.748
+	-dw 1.35e-9 500 12.5 3 -1
 H3BO3 = H2BO3- + H+
-	-log_k  -9.24
-	-delta_h 3.224  kcal
+	-log_k -9.24
+	-delta_h 3.224 kcal
 H3BO3 + F- = BF(OH)3-
-	-log_k  -0.4
-	-delta_h 1.850  kcal
+	-log_k -0.4
+	-delta_h 1.85 kcal
 H3BO3 + 2 F- + H+ = BF2(OH)2- + H2O
-	-log_k  7.63
-	-delta_h 1.618  kcal
+	-log_k 7.63
+	-delta_h 1.618 kcal
 H3BO3 + 2 H+ + 3 F- = BF3OH- + 2 H2O
-	-log_k  13.67
+	-log_k 13.67
 	-delta_h -1.614 kcal
 H3BO3 + 3 H+ + 4 F- = BF4- + 3 H2O
-	-log_k  20.28
+	-log_k 20.28
 	-delta_h -1.846 kcal
 PO4-3 + H+ = HPO4-2
-	-log_k  12.346
-	-delta_h -3.530 kcal
-	-gamma  5.0	0
-	-dw	0.69e-9
-	-Vm	3.52  1.09  8.39  -2.82  3.34  0  0  0  0  1
+	-log_k 12.346
+	-delta_h -3.53 kcal
+	-gamma 5 0
+	-dw 0.69e-9
+	-Vm 3.52 1.09 8.39 -2.82 3.34 0 0 0 0 1
 PO4-3 + 2 H+ = H2PO4-
-	-log_k  19.553
-	-delta_h -4.520 kcal
-	-gamma  5.4	0
-	-Vm	5.58  8.06  12.2  -3.11  1.3  0  0  0  1.62e-2  1
-	-dw	0.846e-9
-PO4-3 + 3H+ = H3PO4
-	log_k   21.721 # log_k and delta_h from minteq.v4.dat, NIST46.3
-	delta_h -10.1   kJ
-	-Vm	7.47  12.4  6.29  -3.29  0
+	-log_k 19.553
+	-delta_h -4.52 kcal
+	-gamma 5.4 0
+	-Vm 5.58 8.06 12.2 -3.11 1.3 0 0 0 1.62e-2 1
+	-dw 0.846e-9
+PO4-3 + 3 H+ = H3PO4
+	log_k 21.721 # log_k and delta_h from minteq.v4.dat, NIST46.3
+	delta_h -10.1 kJ
+	-Vm 7.47 12.4 6.29 -3.29 0
 H+ + F- = HF
-	-log_k  3.18
-	-delta_h 3.18   kcal
-	-analytic  -2.033  0.012645  429.01
-	-Vm	3.4753  .7042  5.4732  -2.8081  -.0007 # supcrt
+	-log_k 3.18
+	-delta_h 3.18 kcal
+	-analytic -2.033 0.012645 429.01
+	-Vm 3.4753 .7042 5.4732 -2.8081 -.0007 # supcrt
 H+ + 2 F- = HF2-
-	-log_k  3.76
-	-delta_h 4.550  kcal
-	-Vm	5.2263  4.9797  3.7928  -2.9849  1.2934 # supcrt
+	-log_k 3.76
+	-delta_h 4.55 kcal
+	-Vm 5.2263 4.9797 3.7928 -2.9849 1.2934 # supcrt
 Ca+2 + H2O = CaOH+ + H+
-	-log_k  -12.78
+	-log_k -12.78
 Ca+2 + CO3-2 = CaCO3
-	-log_k  3.224; -delta_h  3.545 kcal
-	-analytic  -1228.732  -0.299440  35512.75  485.818
-	-dw 4.46e-10    # complexes: calc'd with the Pikal formula
-	-Vm	-.2430  -8.3748  9.0417  -2.4328  -.0300 # supcrt
+	-log_k 3.224; -delta_h 3.545 kcal
+	-analytic -1228.732 -0.29944 35512.75 485.818
+	-dw 4.46e-10 # complexes: calc'd with the Pikal formula
+	-Vm -.243 -8.3748 9.0417 -2.4328 -.03 # supcrt
 Ca+2 + CO3-2 + H+ = CaHCO3+
-	-log_k  10.91; -delta_h 4.38 kcal
-	-analytic  -6.009  3.377e-2  2044
-	-gamma  6.0	0
-	-Vm	30.19  .010  5.75  -2.78  .308 5.4
-	-dw	5.06e-10
+	-log_k 10.91; -delta_h 4.38 kcal
+	-analytic -6.009 3.377e-2 2044
+	-gamma 6 0
+	-Vm 30.19 .01 5.75 -2.78 .308 5.4
+	-dw 5.06e-10
 Ca+2 + SO4-2 = CaSO4
-	-log_k  2.25
-	-delta_h 1.325  kcal
+	-log_k 2.25
+	-delta_h 1.325 kcal
 	-dw 4.71e-10
-	-Vm	2.7910  -.9666  6.1300  -2.7390  -.0010 # supcrt
+	-Vm 2.791 -.9666 6.13 -2.739 -.001 # supcrt
 Ca+2 + HSO4- = CaHSO4+
-	-log_k  1.08
+	-log_k 1.08
 Ca+2 + PO4-3 = CaPO4-
-	-log_k  6.459
-	-delta_h 3.10   kcal
-	-gamma  5.4  0.0
+	-log_k 6.459
+	-delta_h 3.1 kcal
+	-gamma 5.4 0
 Ca+2 + HPO4-2 = CaHPO4
-	-log_k  2.739
+	-log_k 2.739
 	-delta_h 3.3 kcal
 Ca+2 + H2PO4- = CaH2PO4+
-	-log_k  1.408
+	-log_k 1.408
 	-delta_h 3.4 kcal
-	-gamma  5.4  0.0
+	-gamma 5.4 0
 # Ca+2 + F- = CaF+
 	# -log_k	0.94
 	# -delta_h 4.120	kcal
 	# -gamma	5.5  0.0
 	# -Vm   .9846  -5.3773  7.8635  -2.5567  .6911 5.5 # supcrt
 Mg+2 + H2O = MgOH+ + H+
-	-log_k  -11.44
+	-log_k -11.44
 	-delta_h 15.952 kcal
-	-gamma  6.5	0
+	-gamma 6.5 0
 Mg+2 + CO3-2 = MgCO3
-	-log_k  2.98
-	-delta_h 2.713  kcal
-	-analytic  0.9910  0.00667
-	-Vm	-0.5837  -9.2067  9.3687  -2.3984  -.0300 # supcrt
-	-dw	4.21e-10
+	-log_k 2.98
+	-delta_h 2.713 kcal
+	-analytic 0.991 0.00667
+	-Vm -0.5837 -9.2067 9.3687 -2.3984 -.03 # supcrt
+	-dw 4.21e-10
 Mg+2 + H+ + CO3-2 = MgHCO3+
-	-log_k  11.399
+	-log_k 11.399
 	-delta_h -2.771 kcal
-	-analytic  48.6721  0.03252849  -2614.335  -18.00263  563713.9
-	-gamma  4.0	0
-	-Vm	2.7171  -1.1469  6.2008  -2.7316  .5985 4 # supcrt
-	-dw	4.78e-10
+	-analytic 48.6721 0.03252849 -2614.335 -18.00263 563713.9
+	-gamma 4 0
+	-Vm 2.7171 -1.1469 6.2008 -2.7316 .5985 4 # supcrt
+	-dw 4.78e-10
 Mg+2 + SO4-2 = MgSO4
-	-gamma	0  0.20
-	-log_k	2.42; -delta_h  19.0 kJ
-	-analytical_expression  0  9.64e-3  -136 # mean salt gamma from Pitzer.dat and epsomite/hexahydrite/kieserite solubilities, 0 - 200 oC
-	-Vm	8.65  -10.21  29.58  -18.60  1.061
-	-viscosity  0.318  -5.4e-4  -3.42e-2  0.708  3.70e-3  0.696
-	-dw	4.45e-10
+	-gamma 0 0.2
+	-log_k 2.42; -delta_h 19 kJ
+	-analytical_expression 0 9.64e-3 -136 # mean salt gamma from Pitzer.dat and epsomite/hexahydrite/kieserite solubilities, 0 - 200 oC
+	-Vm 8.65 -10.21 29.58 -18.6 1.061
+	-viscosity 0.318 -5.4e-4 -3.42e-2 0.708 3.7e-3 0.696
+	-dw 4.45e-10
 SO4-2 + MgSO4 = Mg(SO4)2-2
-	-gamma  7  0.047
-	-log_k  0.52; -delta_h  -13.6 kJ
-	-analytical_expression  0  -1.51e-3  0  0  8.604e4 # mean salt gamma from Pitzer.dat and epsomite/hexahydrite/kieserite solubilities, 0 - 200 oC
-	-Vm	-8.14  -62.20  -15.96  3.29  -3.01  0  150  0  0.153  3.79e-2
-	-viscosity  -0.169  5e-4  -5.69e-2  0.110  2.03e-3  2.027  -1e-3
-	-dw	0.845e-9  -200  8.0  0  0.965
+	-gamma 7 0.047
+	-log_k 0.52; -delta_h -13.6 kJ
+	-analytical_expression 0 -1.51e-3 0 0 8.604e4 # mean salt gamma from Pitzer.dat and epsomite/hexahydrite/kieserite solubilities, 0 - 200 oC
+	-Vm -8.14 -62.2 -15.96 3.29 -3.01 0 150 0 0.153 3.79e-2
+	-viscosity -0.169 5e-4 -5.69e-2 0.11 2.03e-3 2.027 -1e-3
+	-dw 0.845e-9 -200 8 0 0.965
 Mg+2 + PO4-3 = MgPO4-
-	-log_k  6.589
-	-delta_h 3.10   kcal
-	-gamma  5.4	0
+	-log_k 6.589
+	-delta_h 3.1 kcal
+	-gamma 5.4 0
 Mg+2 + HPO4-2 = MgHPO4
-	-log_k  2.87
+	-log_k 2.87
 	-delta_h 3.3 kcal
 Mg+2 + H2PO4- = MgH2PO4+
-	-log_k  1.513
+	-log_k 1.513
 	-delta_h 3.4 kcal
-	-gamma  5.4	0
+	-gamma 5.4 0
 Mg+2 + F- = MgF+
-	-log_k  1.82
-	-delta_h 3.20   kcal
-	-gamma  4.5	0
-	-Vm	.6494  -6.1958  8.1852  -2.5229  .9706 4.5 # supcrt
+	-log_k 1.82
+	-delta_h 3.2 kcal
+	-gamma 4.5 0
+	-Vm .6494 -6.1958 8.1852 -2.5229 .9706 4.5 # supcrt
 Na+ + OH- = NaOH
-	-log_k  -10 # remove this complex
+	-log_k -10 # remove this complex
 Na+ + HCO3- = NaHCO3
-	-log_k  -0.06; -delta_h  21 kJ
-	-gamma	0  0.2
-	-Vm	7.95  0  0  0  0.609
-	-viscosity  -4e-2  -2.717  1.67e-5
-	-dw	6.73e-10
+	-log_k -0.06; -delta_h 21 kJ
+	-gamma 0 0.2
+	-Vm 7.95 0 0 0 0.609
+	-viscosity -4e-2 -2.717 1.67e-5
+	-dw 6.73e-10
 Na+ + SO4-2 = NaSO4-
-	-gamma 5.5  0
-	-log_k	0.6; -delta_h -14.4 kJ
-	-analytical_expression  255.903  0.10057  0  -1.11138e2  -8.5983e5 # mirabilite/thenardite solubilities, 0 - 200 oC
-	-Vm	1.99  -10.78  21.88  -12.70  1.601  5  32.38  501  1.565e-2  0.2325
-	-viscosity  0.20  -5.93e-2  -4.0e-4  8.46e-3  1.78e-3  2.308  -0.208
-	-dw	1.13e-9  -23  8.50  0.392  0.521
+	-gamma 5.5 0
+	-log_k 0.6; -delta_h -14.4 kJ
+	-analytical_expression 255.903 0.10057 0 -1.11138e2 -8.5983e5 # mirabilite/thenardite solubilities, 0 - 200 oC
+	-Vm 1.99 -10.78 21.88 -12.7 1.601 5 32.38 501 1.565e-2 0.2325
+	-viscosity 0.2 -5.93e-2 -4e-4 8.46e-3 1.78e-3 2.308 -0.208
+	-dw 1.13e-9 -23 8.5 0.392 0.521
 Na+ + HPO4-2 = NaHPO4-
-	-log_k  0.29
-	-gamma  5.4	0
-	-Vm	5.2  8.1  13  -3  0.9  0  0  1.62e-2  1
+	-log_k 0.29
+	-gamma 5.4 0
+	-Vm 5.2 8.1 13 -3 0.9 0 0 1.62e-2 1
 Na+ + F- = NaF
-	-log_k  -0.24
-	-Vm	2.7483  -1.0708  6.1709  -2.7347  -.030 # supcrt
+	-log_k -0.24
+	-Vm 2.7483 -1.0708 6.1709 -2.7347 -.03 # supcrt
 K+ + HCO3- = KHCO3
-	-log_k  -0.35;  -delta_h  12 kJ
-	-gamma	0  9.4e-3
-	-Vm	9.48  0  0  0  -0.542
-	-viscosity  0.7  -1.289  9e-2
+	-log_k -0.35;  -delta_h 12 kJ
+	-gamma 0 9.4e-3
+	-Vm 9.48 0 0 0 -0.542
+	-viscosity 0.7 -1.289 9e-2
 K+ + SO4-2 = KSO4-
-	-gamma	5.4  0.19
-	-log_k	0.6; -delta_h -10.4 kJ
-	-analytical_expression  -3.0246  9.986e-3  0  0   1.093e5 # arcanite solubility, 0 - 200 oC
-	-Vm	13.48  -18.03  61.74  -19.60  2.046  5.4  -17.32  0  0.1522  1.919
-	-viscosity  -1.0  1.06  1e-4  -0.464  3.78e-2  0.539  -0.690
-	-dw	0.90e-9  63  8.48  0  1.80
+	-gamma 5.4 0.19
+	-log_k 0.6; -delta_h -10.4 kJ
+	-analytical_expression -3.0246 9.986e-3 0 0 1.093e5 # arcanite solubility, 0 - 200 oC
+	-Vm 13.48 -18.03 61.74 -19.6 2.046 5.4 -17.32 0 0.1522 1.919
+	-viscosity -1 1.06 1e-4 -0.464 3.78e-2 0.539 -0.69
+	-dw 0.9e-9 63 8.48 0 1.8
 K+ + HPO4-2 = KHPO4-
-	-log_k  0.29
-	-gamma  5.4	0
-	-Vm	5.4  8.1  19  -3.1  0.7  0  0  0  1.62e-2  1
+	-log_k 0.29
+	-gamma 5.4 0
+	-Vm 5.4 8.1 19 -3.1 0.7 0 0 0 1.62e-2 1
 Fe+2 + H2O = FeOH+ + H+
-	-log_k  -9.5
-	-delta_h 13.20  kcal
-	-gamma  5.0	0
-Fe+2 + 3H2O = Fe(OH)3- + 3H+
-	-log_k -31.0
+	-log_k -9.5
+	-delta_h 13.2 kcal
+	-gamma 5 0
+Fe+2 + 3 H2O = Fe(OH)3- + 3 H+
+	-log_k -31
 	-delta_h 30.3 kcal
-	-gamma  5.0 0
+	-gamma 5 0
 Fe+2 + Cl- = FeCl+
-	-log_k  0.14
+	-log_k 0.14
 Fe+2 + CO3-2 = FeCO3
-	-log_k  4.38
+	-log_k 4.38
 Fe+2 + HCO3- = FeHCO3+
-	-log_k  2.0
+	-log_k 2
 Fe+2 + SO4-2 = FeSO4
-	-log_k  2.25
-	-delta_h 3.230  kcal
-	-Vm	-13  0  123
+	-log_k 2.25
+	-delta_h 3.23 kcal
+	-Vm -13 0 123
 Fe+2 + HSO4- = FeHSO4+
-	-log_k  1.08
-Fe+2 + 2HS- = Fe(HS)2
-	-log_k  8.95
-Fe+2 + 3HS- = Fe(HS)3-
-	-log_k  10.987
+	-log_k 1.08
+Fe+2 + 2 HS- = Fe(HS)2
+	-log_k 8.95
+Fe+2 + 3 HS- = Fe(HS)3-
+	-log_k 10.987
 Fe+2 + HPO4-2 = FeHPO4
-	-log_k  3.6
+	-log_k 3.6
 Fe+2 + H2PO4- = FeH2PO4+
-	-log_k  2.7
-	-gamma  5.4	0
+	-log_k 2.7
+	-gamma 5.4 0
 Fe+2 + F- = FeF+
-	-log_k  1.0
+	-log_k 1
 Fe+2 = Fe+3 + e-
-	-log_k  -13.02
-	-delta_h 9.680  kcal
-	-gamma  9.0	0
+	-log_k -13.02
+	-delta_h 9.68 kcal
+	-gamma 9 0
 Fe+3 + H2O = FeOH+2 + H+
-	-log_k  -2.19
-	-delta_h 10.4   kcal
-	-gamma  5.0	0
+	-log_k -2.19
+	-delta_h 10.4 kcal
+	-gamma 5 0
 Fe+3 + 2 H2O = Fe(OH)2+ + 2 H+
-	-log_k  -5.67
-	-delta_h 17.1   kcal
-	-gamma  5.4	0
+	-log_k -5.67
+	-delta_h 17.1 kcal
+	-gamma 5.4 0
 Fe+3 + 3 H2O = Fe(OH)3 + 3 H+
-	-log_k  -12.56
-	-delta_h 24.8   kcal
+	-log_k -12.56
+	-delta_h 24.8 kcal
 Fe+3 + 4 H2O = Fe(OH)4- + 4 H+
-	-log_k  -21.6
-	-delta_h 31.9   kcal
-	-gamma  5.4	0
-Fe+2 + 2H2O = Fe(OH)2 + 2H+
-	-log_k  -20.57
+	-log_k -21.6
+	-delta_h 31.9 kcal
+	-gamma 5.4 0
+Fe+2 + 2 H2O = Fe(OH)2 + 2 H+
+	-log_k -20.57
 	-delta_h 28.565 kcal
 2 Fe+3 + 2 H2O = Fe2(OH)2+4 + 2 H+
-	-log_k  -2.95
-	-delta_h 13.5   kcal
+	-log_k -2.95
+	-delta_h 13.5 kcal
 3 Fe+3 + 4 H2O = Fe3(OH)4+5 + 4 H+
-	-log_k  -6.3
-	-delta_h 14.3   kcal
+	-log_k -6.3
+	-delta_h 14.3 kcal
 Fe+3 + Cl- = FeCl+2
-	-log_k  1.48
-	-delta_h 5.6    kcal
-	-gamma  5.0	0
+	-log_k 1.48
+	-delta_h 5.6 kcal
+	-gamma 5 0
 Fe+3 + 2 Cl- = FeCl2+
-	-log_k  2.13
-	-gamma  5.0	0
+	-log_k 2.13
+	-gamma 5 0
 Fe+3 + 3 Cl- = FeCl3
-	-log_k  1.13
+	-log_k 1.13
 Fe+3 + SO4-2 = FeSO4+
-	-log_k  4.04
-	-delta_h 3.91   kcal
-	-gamma  5.0	0
+	-log_k 4.04
+	-delta_h 3.91 kcal
+	-gamma 5 0
 Fe+3 + HSO4- = FeHSO4+2
-	-log_k  2.48
+	-log_k 2.48
 Fe+3 + 2 SO4-2 = Fe(SO4)2-
-	-log_k  5.38
-	-delta_h 4.60   kcal
+	-log_k 5.38
+	-delta_h 4.6 kcal
 Fe+3 + HPO4-2 = FeHPO4+
-	-log_k  5.43
-	-delta_h 5.76   kcal
-	-gamma  5.0	0
+	-log_k 5.43
+	-delta_h 5.76 kcal
+	-gamma 5 0
 Fe+3 + H2PO4- = FeH2PO4+2
-	-log_k  5.43
-	-gamma  5.4	0
+	-log_k 5.43
+	-gamma 5.4 0
 Fe+3 + F- = FeF+2
-	-log_k  6.2
-	-delta_h 2.7    kcal
-	-gamma  5.0	0
+	-log_k 6.2
+	-delta_h 2.7 kcal
+	-gamma 5 0
 Fe+3 + 2 F- = FeF2+
-	-log_k  10.8
-	-delta_h 4.8    kcal
-	-gamma  5.0	0
+	-log_k 10.8
+	-delta_h 4.8 kcal
+	-gamma 5 0
 Fe+3 + 3 F- = FeF3
-	-log_k  14.0
-	-delta_h 5.4    kcal
+	-log_k 14
+	-delta_h 5.4 kcal
 Mn+2 + H2O = MnOH+ + H+
-	-log_k  -10.59
-	-delta_h 14.40  kcal
-	-gamma  5.0	0
-Mn+2 + 3H2O = Mn(OH)3- + 3H+
-	-log_k  -34.8
-	-gamma  5.0	0
+	-log_k -10.59
+	-delta_h 14.4 kcal
+	-gamma 5 0
+Mn+2 + 3 H2O = Mn(OH)3- + 3 H+
+	-log_k -34.8
+	-gamma 5 0
 Mn+2 + Cl- = MnCl+
-	-log_k  0.61
-	-gamma  5.0	0
-	-Vm	7.25  -1.08  -25.8  -2.73  3.99  5  0  0  0  1
+	-log_k 0.61
+	-gamma 5 0
+	-Vm 7.25 -1.08 -25.8 -2.73 3.99 5 0 0 0 1
 Mn+2 + 2 Cl- = MnCl2
-	-log_k  0.25
-	-Vm	1e-5  0  144
+	-log_k 0.25
+	-Vm 1e-5 0 144
 Mn+2 + 3 Cl- = MnCl3-
-	-log_k  -0.31
-	-gamma  5.0	0
-	-Vm	11.8  0  0  0  2.4  0  0  0  3.6e-2  1
+	-log_k -0.31
+	-gamma 5 0
+	-Vm 11.8 0 0 0 2.4 0 0 0 3.6e-2 1
 Mn+2 + CO3-2 = MnCO3
-	-log_k  4.9
+	-log_k 4.9
 Mn+2 + HCO3- = MnHCO3+
-	-log_k  1.95
-	-gamma  5.0	0
+	-log_k 1.95
+	-gamma 5 0
 Mn+2 + SO4-2 = MnSO4
-	-log_k  2.25
-	-delta_h 3.370  kcal
-	-Vm	-1.31  -1.83  62.3  -2.7
+	-log_k 2.25
+	-delta_h 3.37 kcal
+	-Vm -1.31 -1.83 62.3 -2.7
 Mn+2 + 2 NO3- = Mn(NO3)2
-	-log_k  0.6
+	-log_k 0.6
 	-delta_h -0.396 kcal
-	-Vm	6.16  0  29.4  0  0.9
+	-Vm 6.16 0 29.4 0 0.9
 Mn+2 + F- = MnF+
-	-log_k  0.84
-	-gamma  5.0	0
+	-log_k 0.84
+	-gamma 5 0
 Mn+2 = Mn+3 + e-
-	-log_k  -25.51
-	-delta_h 25.80  kcal
-	-gamma  9.0	0
+	-log_k -25.51
+	-delta_h 25.8 kcal
+	-gamma 9 0
 Al+3 + H2O = AlOH+2 + H+
-	-log_k  -5.0
-	-delta_h 11.49  kcal
-	-analytic	  -38.253 0.0	-656.27 14.327
-	-gamma  5.4	0
-	-Vm	-1.46  -11.4  10.2  -2.31  1.67  5.4  0  0  0  1  # Barta and Hepler, 1986, Can. J. Chem. 64, 353.
+	-log_k -5
+	-delta_h 11.49 kcal
+	-analytic -38.253 0 -656.27 14.327
+	-gamma 5.4 0
+	-Vm -1.46 -11.4 10.2 -2.31 1.67 5.4 0 0 0 1 # Barta and Hepler, 1986, Can. J. Chem. 64, 353
 Al+3 + 2 H2O = Al(OH)2+ + 2 H+
-	-log_k  -10.1
-	-delta_h 26.90  kcal
-	-gamma  5.4	0
-	-analytic	  88.50   0.0	-9391.6 -27.121
+	-log_k -10.1
+	-delta_h 26.9 kcal
+	-gamma 5.4 0
+	-analytic 88.5 0 -9391.6 -27.121
 Al+3 + 3 H2O = Al(OH)3 + 3 H+
-	-log_k  -16.9
-	-delta_h 39.89  kcal
-	-analytic	  226.374 0.0	-18247.8	-73.597
+	-log_k -16.9
+	-delta_h 39.89 kcal
+	-analytic 226.374 0 -18247.8 -73.597
 Al+3 + 4 H2O = Al(OH)4- + 4 H+
-	-log_k  -22.7
-	-delta_h 42.30  kcal
-	-analytic	  51.578  0.0	-11168.9	-14.865
-	-gamma  4.5	0
+	-log_k -22.7
+	-delta_h 42.3 kcal
+	-analytic 51.578 0 -11168.9 -14.865
+	-gamma 4.5 0
 	-dw 1.04e-9 # Mackin & Aller, 1983, GCA 47, 959
 Al+3 + SO4-2 = AlSO4+
-	-log_k  3.5
+	-log_k 3.5
 	-delta_h 2.29 kcal
-	-gamma  4.5	0
-Al+3 + 2SO4-2 = Al(SO4)2-
-	-log_k  5.0
+	-gamma 4.5 0
+Al+3 + 2 SO4-2 = Al(SO4)2-
+	-log_k 5
 	-delta_h 3.11 kcal
-	-gamma  4.5	0
+	-gamma 4.5 0
 Al+3 + HSO4- = AlHSO4+2
-	-log_k  0.46
+	-log_k 0.46
 Al+3 + F- = AlF+2
-	-log_k  7.0
-	-delta_h 1.060  kcal
-	-gamma  5.4	0
+	-log_k 7
+	-delta_h 1.06 kcal
+	-gamma 5.4 0
 Al+3 + 2 F- = AlF2+
-	-log_k  12.7
-	-delta_h 1.980  kcal
-	-gamma  5.4	0
+	-log_k 12.7
+	-delta_h 1.98 kcal
+	-gamma 5.4 0
 Al+3 + 3 F- = AlF3
-	-log_k  16.8
-	-delta_h 2.160  kcal
+	-log_k 16.8
+	-delta_h 2.16 kcal
 Al+3 + 4 F- = AlF4-
-	-log_k  19.4
-	-delta_h 2.20   kcal
-	-gamma  4.5	0
+	-log_k 19.4
+	-delta_h 2.2 kcal
+	-gamma 4.5 0
 # Al+3 + 5 F- = AlF5-2
 	# log_k 20.6
 	# delta_h 1.840 kcal
@@ -672,681 +676,681 @@ Al+3 + 4 F- = AlF4-
 	# log_k 20.6
 	# delta_h -1.670	kcal
 H4SiO4 = H3SiO4- + H+
-	-log_k  -9.83
-	-delta_h 6.12   kcal
-	-analytic	  -302.3724	  -0.050698	  15669.69	108.18466	  -1119669.0
-	-gamma  4	  0
-	-Vm	7.94  1.0881  5.3224  -2.8240  1.4767 # supcrt + H2O in a1
+	-log_k -9.83
+	-delta_h 6.12 kcal
+	-analytic -302.3724 -0.050698 15669.69 108.18466 -1119669
+	-gamma 4 0
+	-Vm 7.94 1.0881 5.3224 -2.824 1.4767 # supcrt  H2O in a1
 H4SiO4 = H2SiO4-2 + 2 H+
-	-log_k  -23.0
-	-delta_h 17.6   kcal
-	-analytic	  -294.0184	  -0.072650	  11204.49	108.18466	  -1119669.0
-	-gamma  5.4	0
+	-log_k -23
+	-delta_h 17.6 kcal
+	-analytic -294.0184 -0.07265 11204.49 108.18466 -1119669
+	-gamma 5.4 0
 H4SiO4 + 4 H+ + 6 F- = SiF6-2 + 4 H2O
-	-log_k  30.18
-	-delta_h -16.260	kcal
-	-gamma  5.0	0
-	-Vm	8.5311  13.0492  .6211  -3.3185  2.7716 # supcrt
+	-log_k 30.18
+	-delta_h -16.26 kcal
+	-gamma 5 0
+	-Vm 8.5311 13.0492 .6211 -3.3185 2.7716 # supcrt
 Ba+2 + H2O = BaOH+ + H+
-	-log_k  -13.47
-	-gamma  5.0	0
+	-log_k -13.47
+	-gamma 5 0
 Ba+2 + CO3-2 = BaCO3
-	-log_k  2.71
-	-delta_h 3.55   kcal
-	-analytic	  0.113   0.008721
-	-Vm	.2907  -7.0717  8.5295  -2.4867  -.0300 # supcrt
+	-log_k 2.71
+	-delta_h 3.55 kcal
+	-analytic 0.113 0.008721
+	-Vm .2907 -7.0717 8.5295 -2.4867 -.03 # supcrt
 Ba+2 + HCO3- = BaHCO3+
-	-log_k  0.982
+	-log_k 0.982
 	-delta_h 5.56 kcal
-	-analytic	  -3.0938 0.013669
+	-analytic -3.0938 0.013669
 Ba+2 + SO4-2 = BaSO4
-	-log_k  2.7
+	-log_k 2.7
 Sr+2 + H2O = SrOH+ + H+
-	-log_k  -13.29
-	-gamma  5.0	0
+	-log_k -13.29
+	-gamma 5 0
 Sr+2 + CO3-2 + H+ = SrHCO3+
-	-log_k  11.509
-	-delta_h 2.489  kcal
-	-analytic	  104.6391	0.04739549	 -5151.79	-38.92561	  563713.9
-	-gamma  5.4	0
+	-log_k 11.509
+	-delta_h 2.489 kcal
+	-analytic 104.6391 0.04739549 -5151.79 -38.92561 563713.9
+	-gamma 5.4 0
 Sr+2 + CO3-2 = SrCO3
-	-log_k  2.81
-	-delta_h 5.22   kcal
-	-analytic	  -1.019  0.012826
-	-Vm	-.1787  -8.2177  8.9799  -2.4393  -.0300 # supcrt
+	-log_k 2.81
+	-delta_h 5.22 kcal
+	-analytic -1.019 0.012826
+	-Vm -.1787 -8.2177 8.9799 -2.4393 -.03 # supcrt
 Sr+2 + SO4-2 = SrSO4
-	-log_k  2.29
-	-delta_h 2.08   kcal
-	-Vm	6.7910  -.9666  6.1300  -2.7390  -.0010 # celestite solubility
+	-log_k 2.29
+	-delta_h 2.08 kcal
+	-Vm 6.791 -.9666 6.13 -2.739 -.001 # celestite solubility
 Li+ + SO4-2 = LiSO4-
-	-log_k  0.64
-	-gamma  5.0	0
+	-log_k 0.64
+	-gamma 5 0
 Cu+2 + e- = Cu+
-	-log_k  2.72
-	-delta_h 1.65   kcal
-	-gamma  2.5	0
-Cu+ + 2Cl- = CuCl2-
-	-log_k  5.50
+	-log_k 2.72
+	-delta_h 1.65 kcal
+	-gamma 2.5 0
+Cu+ + 2 Cl- = CuCl2-
+	-log_k 5.5
 	-delta_h -0.42 kcal
-	-gamma  4.0  0
-Cu+ + 3Cl- = CuCl3-2
-	-log_k  5.70
+	-gamma 4 0
+Cu+ + 3 Cl- = CuCl3-2
+	-log_k 5.7
 	-delta_h 0.26 kcal
-	-gamma  5.0  0.0
+	-gamma 5 0
 Cu+2 + CO3-2 = CuCO3
-	-log_k  6.73
-Cu+2 + 2CO3-2 = Cu(CO3)2-2
-	-log_k  9.83
+	-log_k 6.73
+Cu+2 + 2 CO3-2 = Cu(CO3)2-2
+	-log_k 9.83
 Cu+2 + HCO3- = CuHCO3+
-	-log_k  2.7
+	-log_k 2.7
 Cu+2 + Cl- = CuCl+
-	-log_k  0.43
+	-log_k 0.43
 	-delta_h 8.65 kcal
-	-gamma  4.0  0
-	-Vm	-4.19  0  30.4  0  0  4  0  0  1.94e-2  1
-Cu+2 + 2Cl- = CuCl2
-	-log_k  0.16
+	-gamma 4 0
+	-Vm -4.19 0 30.4 0 0 4 0 0 1.94e-2 1
+Cu+2 + 2 Cl- = CuCl2
+	-log_k 0.16
 	-delta_h 10.56 kcal
-	-Vm	26.8  0  -136
-Cu+2 + 3Cl- = CuCl3-
-	-log_k  -2.29
+	-Vm 26.8 0 -136
+Cu+2 + 3 Cl- = CuCl3-
+	-log_k -2.29
 	-delta_h 13.69 kcal
-	-gamma  4.0  0
-Cu+2 + 4Cl- = CuCl4-2
-	-log_k  -4.59
+	-gamma 4 0
+Cu+2 + 4 Cl- = CuCl4-2
+	-log_k -4.59
 	-delta_h 17.78 kcal
-	-gamma  5.0  0
+	-gamma 5 0
 Cu+2 + F- = CuF+
-	-log_k  1.26
+	-log_k 1.26
 	-delta_h 1.62 kcal
 Cu+2 + H2O = CuOH+ + H+
-	-log_k  -8.0
-	-gamma  4.0	0
+	-log_k -8
+	-gamma 4 0
 Cu+2 + 2 H2O = Cu(OH)2 + 2 H+
-	-log_k  -13.68
+	-log_k -13.68
 Cu+2 + 3 H2O = Cu(OH)3- + 3 H+
-	-log_k  -26.9
+	-log_k -26.9
 Cu+2 + 4 H2O = Cu(OH)4-2 + 4 H+
-	-log_k  -39.6
-2Cu+2 + 2H2O = Cu2(OH)2+2 + 2H+
-	-log_k  -10.359
+	-log_k -39.6
+2 Cu+2 + 2 H2O = Cu2(OH)2+2 + 2 H+
+	-log_k -10.359
 	-delta_h 17.539 kcal
-	-analytical  2.497  0.0  -3833.0
+	-analytical 2.497 0 -3833
 Cu+2 + SO4-2 = CuSO4
-	-log_k  2.31
-	-delta_h 1.220  kcal
-	-Vm	5.21  0  -14.6
-Cu+2 + 3HS- = Cu(HS)3-
-	-log_k  25.9
+	-log_k 2.31
+	-delta_h 1.22 kcal
+	-Vm 5.21 0 -14.6
+Cu+2 + 3 HS- = Cu(HS)3-
+	-log_k 25.9
 Zn+2 + H2O = ZnOH+ + H+
-	-log_k  -8.96
+	-log_k -8.96
 	-delta_h 13.4 kcal
 Zn+2 + 2 H2O = Zn(OH)2 + 2 H+
-	-log_k  -16.9
+	-log_k -16.9
 Zn+2 + 3 H2O = Zn(OH)3- + 3 H+
-	-log_k  -28.4
+	-log_k -28.4
 Zn+2 + 4 H2O = Zn(OH)4-2 + 4 H+
-	-log_k  -41.2
+	-log_k -41.2
 Zn+2 + Cl- = ZnCl+
-	-log_k  0.43
+	-log_k 0.43
 	-delta_h 7.79 kcal
-	-gamma  4.0  0
-	-Vm	14.8  -3.91  -105.7  -2.62  0.203  4  0  0  -5.05e-2  1
+	-gamma 4 0
+	-Vm 14.8 -3.91 -105.7 -2.62 0.203 4 0 0 -5.05e-2 1
 Zn+2 + 2 Cl- = ZnCl2
-	-log_k  0.45
+	-log_k 0.45
 	-delta_h 8.5 kcal
-	-Vm	-10.1  4.57  241  -2.97  -1e-3
-Zn+2 + 3Cl- = ZnCl3-
-	-log_k  0.5
+	-Vm -10.1 4.57 241 -2.97 -1e-3
+Zn+2 + 3 Cl- = ZnCl3-
+	-log_k 0.5
 	-delta_h 9.56 kcal
-	-gamma  4.0  0
-	-Vm	0.772  15.5  -0.349  -3.42  1.25  0  -7.77  0  0  1
-Zn+2 + 4Cl- = ZnCl4-2
-	-log_k  0.2
+	-gamma 4 0
+	-Vm 0.772 15.5 -0.349 -3.42 1.25 0 -7.77 0 0 1
+Zn+2 + 4 Cl- = ZnCl4-2
+	-log_k 0.2
 	-delta_h 10.96 kcal
-	-gamma  5.0  0
-	-Vm	28.42  28  -5.26  -3.94  2.67  0  0  0  4.62e-2 1
+	-gamma 5 0
+	-Vm 28.42 28 -5.26 -3.94 2.67 0 0 0 4.62e-2 1
 Zn+2 + H2O + Cl- = ZnOHCl + H+
-	-log_k  -7.48
-Zn+2 + 2HS- = Zn(HS)2
-	-log_k  14.94
-Zn+2 + 3HS- = Zn(HS)3-
-	-log_k  16.1
+	-log_k -7.48
+Zn+2 + 2 HS- = Zn(HS)2
+	-log_k 14.94
+Zn+2 + 3 HS- = Zn(HS)3-
+	-log_k 16.1
 Zn+2 + CO3-2 = ZnCO3
-	-log_k  5.3
-Zn+2 + 2CO3-2 = Zn(CO3)2-2
-	-log_k  9.63
+	-log_k 5.3
+Zn+2 + 2 CO3-2 = Zn(CO3)2-2
+	-log_k 9.63
 Zn+2 + HCO3- = ZnHCO3+
-	-log_k  2.1
+	-log_k 2.1
 Zn+2 + SO4-2 = ZnSO4
-	-log_k  2.37
+	-log_k 2.37
 	-delta_h 1.36 kcal
-	-Vm	2.51  0  18.8
-Zn+2 + 2SO4-2 = Zn(SO4)2-2
-	-log_k  3.28
-	-Vm	10.9  0  -98.7  0  0  0  24  0 -0.236  1
+	-Vm 2.51 0 18.8
+Zn+2 + 2 SO4-2 = Zn(SO4)2-2
+	-log_k 3.28
+	-Vm 10.9 0 -98.7 0 0 0 24 0 -0.236 1
 Zn+2 + Br- = ZnBr+
-	-log_k  -0.58
-Zn+2 + 2Br- = ZnBr2
-	-log_k  -0.98
+	-log_k -0.58
+Zn+2 + 2 Br- = ZnBr2
+	-log_k -0.98
 Zn+2 + F- = ZnF+
-	-log_k  1.15
+	-log_k 1.15
 	-delta_h 2.22 kcal
 Cd+2 + H2O = CdOH+ + H+
-	-log_k  -10.08
+	-log_k -10.08
 	-delta_h 13.1 kcal
 Cd+2 + 2 H2O = Cd(OH)2 + 2 H+
-	-log_k  -20.35
+	-log_k -20.35
 Cd+2 + 3 H2O = Cd(OH)3- + 3 H+
-	-log_k  -33.3
+	-log_k -33.3
 Cd+2 + 4 H2O = Cd(OH)4-2 + 4 H+
-	-log_k  -47.35
-2Cd+2 + H2O = Cd2OH+3 + H+
-	-log_k  -9.39
+	-log_k -47.35
+2 Cd+2 + H2O = Cd2OH+3 + H+
+	-log_k -9.39
 	-delta_h 10.9 kcal
 Cd+2 + H2O + Cl- = CdOHCl + H+
-	-log_k  -7.404
+	-log_k -7.404
 	-delta_h 4.355 kcal
 Cd+2 + NO3- = CdNO3+
-	-log_k  0.4
+	-log_k 0.4
 	-delta_h -5.2 kcal
-	-Vm	5.95  0  -1.11  0  2.67  7  0  0  1.53e-2  1
+	-Vm 5.95 0 -1.11 0 2.67 7 0 0 1.53e-2 1
 Cd+2 + Cl- = CdCl+
-	-log_k  1.98
+	-log_k 1.98
 	-delta_h 0.59 kcal
-	-Vm	5.69  0  -30.2  0  0  6  0  0  0.112  1
+	-Vm 5.69 0 -30.2 0 0 6 0 0 0.112 1
 Cd+2 + 2 Cl- = CdCl2
-	-log_k  2.6
+	-log_k 2.6
 	-delta_h 1.24 kcal
-	-Vm	5.53
+	-Vm 5.53
 Cd+2 + 3 Cl- = CdCl3-
-	-log_k  2.4
+	-log_k 2.4
 	-delta_h 3.9 kcal
-	-Vm	4.6  0  83.9  0  0  0  0  0  0  1
+	-Vm 4.6 0 83.9 0 0 0 0 0 0 1
 Cd+2 + CO3-2 = CdCO3
-	-log_k  2.9
-Cd+2 + 2CO3-2 = Cd(CO3)2-2
-	-log_k  6.4
+	-log_k 2.9
+Cd+2 + 2 CO3-2 = Cd(CO3)2-2
+	-log_k 6.4
 Cd+2 + HCO3- = CdHCO3+
-	-log_k  1.5
+	-log_k 1.5
 Cd+2 + SO4-2 = CdSO4
-	-log_k  2.46
+	-log_k 2.46
 	-delta_h 1.08 kcal
-	-Vm	10.4  0  57.9
-Cd+2 + 2SO4-2 = Cd(SO4)2-2
-	-log_k  3.5
-	-Vm	-6.29  0  -93  0  9.5  7  0  0  0  1
+	-Vm 10.4 0 57.9
+Cd+2 + 2 SO4-2 = Cd(SO4)2-2
+	-log_k 3.5
+	-Vm -6.29 0 -93 0 9.5 7 0 0 0 1
 Cd+2 + Br- = CdBr+
-	-log_k  2.17
+	-log_k 2.17
 	-delta_h -0.81 kcal
-Cd+2 + 2Br- = CdBr2
-	-log_k  2.9
+Cd+2 + 2 Br- = CdBr2
+	-log_k 2.9
 Cd+2 + F- = CdF+
-	-log_k  1.1
-Cd+2 + 2F- = CdF2
-	-log_k  1.5
+	-log_k 1.1
+Cd+2 + 2 F- = CdF2
+	-log_k 1.5
 Cd+2 + HS- = CdHS+
-	-log_k  10.17
-Cd+2 + 2HS- = Cd(HS)2
-	-log_k  16.53
-Cd+2 + 3HS- = Cd(HS)3-
-	-log_k  18.71
-Cd+2 + 4HS- = Cd(HS)4-2
-	-log_k  20.9
+	-log_k 10.17
+Cd+2 + 2 HS- = Cd(HS)2
+	-log_k 16.53
+Cd+2 + 3 HS- = Cd(HS)3-
+	-log_k 18.71
+Cd+2 + 4 HS- = Cd(HS)4-2
+	-log_k 20.9
 Pb+2 + H2O = PbOH+ + H+
-	-log_k  -7.71
+	-log_k -7.71
 Pb+2 + 2 H2O = Pb(OH)2 + 2 H+
-	-log_k  -17.12
+	-log_k -17.12
 Pb+2 + 3 H2O = Pb(OH)3- + 3 H+
-	-log_k  -28.06
+	-log_k -28.06
 Pb+2 + 4 H2O = Pb(OH)4-2 + 4 H+
-	-log_k  -39.7
+	-log_k -39.7
 2 Pb+2 + H2O = Pb2OH+3 + H+
-	-log_k  -6.36
+	-log_k -6.36
 Pb+2 + Cl- = PbCl+
-	-log_k  1.6
+	-log_k 1.6
 	-delta_h 4.38 kcal
-	-Vm	2.8934  -.7165  6.0316  -2.7494  .1281 6 # supcrt
+	-Vm 2.8934 -.7165 6.0316 -2.7494 .1281 6 # supcrt
 Pb+2 + 2 Cl- = PbCl2
-	-log_k  1.8
+	-log_k 1.8
 	-delta_h 1.08 kcal
-	-Vm	6.5402  8.1879  2.5318  -3.1175  -.0300 # supcrt
+	-Vm 6.5402 8.1879 2.5318 -3.1175 -.03 # supcrt
 Pb+2 + 3 Cl- = PbCl3-
-	-log_k  1.7
+	-log_k 1.7
 	-delta_h 2.17 kcal
-	-Vm	11.0396  19.1743  -1.7863  -3.5717  .7356 # supcrt
+	-Vm 11.0396 19.1743 -1.7863 -3.5717 .7356 # supcrt
 Pb+2 + 4 Cl- = PbCl4-2
-	-log_k  1.38
+	-log_k 1.38
 	-delta_h 3.53 kcal
-	-Vm	16.4150  32.2997  -6.9452  -4.1143  2.3118 # supcrt
+	-Vm 16.415 32.2997 -6.9452 -4.1143 2.3118 # supcrt
 Pb+2 + CO3-2 = PbCO3
-	-log_k  7.24
+	-log_k 7.24
 Pb+2 + 2 CO3-2 = Pb(CO3)2-2
-	-log_k  10.64
+	-log_k 10.64
 Pb+2 + HCO3- = PbHCO3+
-	-log_k  2.9
+	-log_k 2.9
 Pb+2 + SO4-2 = PbSO4
-	-log_k  2.75
+	-log_k 2.75
 Pb+2 + 2 SO4-2 = Pb(SO4)2-2
-	-log_k  3.47
-Pb+2 + 2HS- = Pb(HS)2
-	-log_k  15.27
-Pb+2 + 3HS- = Pb(HS)3-
-	-log_k  16.57
-3Pb+2 + 4H2O = Pb3(OH)4+2 + 4H+
-	-log_k  -23.88
+	-log_k 3.47
+Pb+2 + 2 HS- = Pb(HS)2
+	-log_k 15.27
+Pb+2 + 3 HS- = Pb(HS)3-
+	-log_k 16.57
+3 Pb+2 + 4 H2O = Pb3(OH)4+2 + 4 H+
+	-log_k -23.88
 	-delta_h 26.5 kcal
 Pb+2 + NO3- = PbNO3+
-	-log_k  1.17
+	-log_k 1.17
 Pb+2 + Br- = PbBr+
-	-log_k  1.77
+	-log_k 1.77
 	-delta_h 2.88 kcal
-Pb+2 + 2Br- = PbBr2
-	-log_k  1.44
+Pb+2 + 2 Br- = PbBr2
+	-log_k 1.44
 Pb+2 + F- = PbF+
-	-log_k  1.25
-Pb+2 + 2F- = PbF2
-	-log_k  2.56
-Pb+2 + 3F- = PbF3-
-	-log_k  3.42
-Pb+2 + 4F- = PbF4-2
-	-log_k  3.1
+	-log_k 1.25
+Pb+2 + 2 F- = PbF2
+	-log_k 2.56
+Pb+2 + 3 F- = PbF3-
+	-log_k 3.42
+Pb+2 + 4 F- = PbF4-2
+	-log_k 3.1
 
 PHASES
 Calcite
 	CaCO3 = CO3-2 + Ca+2
-	-log_k  -8.48
+	-log_k -8.48
 	-delta_h -2.297 kcal
-	-analytic 17.118  -0.046528  -3496 # 0 - 250�C, Ellis, 1959, Plummer and Busenberg, 1982
+	-analytic 17.118 -0.046528 -3496 # 0 - 250�C, Ellis, 1959, Plummer and Busenberg, 1982
 	-Vm 36.9 cm3/mol # MW (100.09 g/mol) / rho (2.71 g/cm3)
 Aragonite
 	CaCO3 = CO3-2 + Ca+2
-	-log_k  -8.336
+	-log_k -8.336
 	-delta_h -2.589 kcal
-	-analytic	  -171.9773	  -0.077993	  2903.293	71.595
+	-analytic -171.9773 -0.077993 2903.293 71.595
 	-Vm 34.04
 Dolomite
 	CaMg(CO3)2 = Ca+2 + Mg+2 + 2 CO3-2
-	-log_k  -17.09
-	-delta_h  -9.436 kcal
-	-analytic  31.283  -0.0898  -6438 #  25�C: Hemingway and Robie, 1994; 50�175�C: B�n�zeth et al., 2018, GCA 224, 262-275.
+	-log_k -17.09
+	-delta_h -9.436 kcal
+	-analytic 31.283 -0.0898 -6438 # 25�C: Hemingway and Robie, 1994; 50�175�C: B�n�zeth et al., 2018, GCA 224, 262-275
 	-Vm 64.5
 Siderite
 	FeCO3 = Fe+2 + CO3-2
-	-log_k  -10.89
-	-delta_h  -2.480 kcal
+	-log_k -10.89
+	-delta_h -2.48 kcal
 	-Vm 29.2
 Rhodochrosite
 	MnCO3 = Mn+2 + CO3-2
-	-log_k  -11.13
-	-delta_h  -1.430 kcal
+	-log_k -11.13
+	-delta_h -1.43 kcal
 	-Vm 31.1
 Strontianite
 	SrCO3 = Sr+2 + CO3-2
-	-log_k  -9.271
-	-delta_h -0.400 kcal
-	-analytic	  155.0305	0.0	-7239.594	  -56.58638
+	-log_k -9.271
+	-delta_h -0.4 kcal
+	-analytic 155.0305 0 -7239.594 -56.58638
 	-Vm 39.69
 Witherite
 	BaCO3 = Ba+2 + CO3-2
-	-log_k  -8.562
-	-delta_h  0.703 kcal
-	-analytic	  607.642 0.121098	-20011.25	  -236.4948
+	-log_k -8.562
+	-delta_h 0.703 kcal
+	-analytic 607.642 0.121098 -20011.25 -236.4948
 	-Vm 46
 Gypsum
 	CaSO4:2H2O = Ca+2 + SO4-2 + 2 H2O
-	-log_k  -4.58
+	-log_k -4.58
 	-delta_h -0.109 kcal
-	-analytic	  68.2401 0.0	-3221.51	-25.0627
-	-analytical_expression  93.7  5.99E-03  -4e3  -35.019 # better fits the appendix data of Appelo, 2015, AG 55, 62
-	-Vm 73.9 # 172.18 / 2.33  (Vm H2O = 13.9 cm3/mol)
+	-analytic 68.2401 0 -3221.51 -25.0627
+	-analytical_expression 93.7 5.99E-3 -4e3 -35.019 # better fits the appendix data of Appelo, 2015, AG 55, 62
+	-Vm 73.9 # 172.18 / 2.33 (Vm H2O = 13.9 cm3/mol)
 Anhydrite
 	CaSO4 = Ca+2 + SO4-2
-	-log_k  -4.36
-	-delta_h -1.710 kcal
-	-analytic  84.90  0  -3135.12  -31.79 # 50 - 160oC, 1 - 1e3 atm, anhydrite dissolution, Blount and Dickson, 1973, Am. Mineral. 58, 323.
+	-log_k -4.36
+	-delta_h -1.71 kcal
+	-analytic 84.9 0 -3135.12 -31.79 # 50 - 160oC, 1 - 1e3 atm, anhydrite dissolution, Blount and Dickson, 1973, Am. Mineral. 58, 323
 	-Vm 46.1 # 136.14 / 2.95
 Celestite
 	SrSO4 = Sr+2 + SO4-2
-	-log_k  -6.63
+	-log_k -6.63
 	-delta_h -4.037 kcal
 #	  -analytic	  -14805.9622	-2.4660924	 756968.533	 5436.3588	  -40553604.0
-	-analytic  -7.14 6.11e-3  75 0 0 -1.79e-5  # Howell et al., 1992, JCED 37, 464.
+	-analytic -7.14 6.11e-3 75 0 0 -1.79e-5 # Howell et al., 1992, JCED 37, 464
 	-Vm 46.4
 Barite
 	BaSO4 = Ba+2 + SO4-2
-	-log_k  -9.97
-	-delta_h  6.35 kcal
-	-analytical_expression  -282.43  -8.972e-2  5822  113.08 # Blount 1977; Templeton, 1960
+	-log_k -9.97
+	-delta_h 6.35 kcal
+	-analytical_expression -282.43 -8.972e-2 5822 113.08 # Blount 1977; Templeton, 1960
 	-Vm 52.9
 Arcanite
-	K2SO4  =  SO4-2 + 2 K+
-	log_k   -1.776; -delta_h 5 kcal
-	-analytical_expression   674.142  0.30423  -18037  -280.236  0  -1.44055e-4 # ref. 3
+	K2SO4 = SO4-2 + 2 K+
+	log_k -1.776; -delta_h 5 kcal
+	-analytical_expression 674.142 0.30423 -18037 -280.236 0 -1.44055e-4 # ref. 3
 	# Note, the Linke and Seidell data may give subsaturation in other xpt's, SI = -0.06
 	-Vm 65.5
 Mirabilite
-	Na2SO4:10H2O  =  SO4-2 + 2 Na+ + 10 H2O
-	-analytical_expression  -301.9326  -0.16232  0  141.078 # ref. 3
+	Na2SO4:10H2O = SO4-2 + 2 Na+ + 10 H2O
+	-analytical_expression -301.9326 -0.16232 0 141.078 # ref. 3
 	Vm 216
 Thenardite
 	Na2SO4 = 2 Na+ + SO4-2
-	-analytical_expression  57.185  8.6024e-2  0  -30.8341  0  -7.6905e-5 # ref. 3
+	-analytical_expression 57.185 8.6024e-2 0 -30.8341 0 -7.6905e-5 # ref. 3
 	-Vm 52.9
 Epsomite
-	MgSO4:7H2O  =  Mg+2 + SO4-2 + 7 H2O
-	log_k	 -1.74; -delta_h 10.57 kJ
-	-analytical_expression  -3.59  6.21e-3
+	MgSO4:7H2O = Mg+2 + SO4-2 + 7 H2O
+	log_k -1.74; -delta_h 10.57 kJ
+	-analytical_expression -3.59 6.21e-3
 	Vm 147
 Hexahydrite
-	MgSO4:6H2O  =  Mg+2 + SO4-2 + 6 H2O
-	log_k	 -1.57; -delta_h 2.35 kJ
-	-analytical_expression  -1.978  1.38e-3
+	MgSO4:6H2O = Mg+2 + SO4-2 + 6 H2O
+	log_k -1.57; -delta_h 2.35 kJ
+	-analytical_expression -1.978 1.38e-3
 	Vm 132
 Kieserite
-	MgSO4:H2O  =  Mg+2 + SO4-2 + H2O
-	log_k	 -1.16; -delta_h 9.22 kJ
-	-analytical_expression  29.485  -5.07e-2  0  -2.662  -7.95e5
+	MgSO4:H2O = Mg+2 + SO4-2 + H2O
+	log_k -1.16; -delta_h 9.22 kJ
+	-analytical_expression 29.485 -5.07e-2 0 -2.662 -7.95e5
 	Vm 53.8
 Hydroxyapatite
 	Ca5(PO4)3OH + 4 H+ = H2O + 3 HPO4-2 + 5 Ca+2
-	-log_k  -3.421
+	-log_k -3.421
 	-delta_h -36.155 kcal
 	-Vm 128.9
 Fluorite
 	CaF2 = Ca+2 + 2 F-
-	-log_k  -10.6
-	-delta_h   4.69 kcal
-	-analytic	  66.348  0.0	-4298.2 -25.271
+	-log_k -10.6
+	-delta_h 4.69 kcal
+	-analytic 66.348 0 -4298.2 -25.271
 	-Vm 15.7
 SiO2(a)
 	SiO2 + 2 H2O = H4SiO4
-	-log_k  -2.71
-	-delta_h  3.340 kcal
-	-analytic	  -0.26   0.0	-731.0
+	-log_k -2.71
+	-delta_h 3.34 kcal
+	-analytic -0.26 0 -731
 Chalcedony
 	SiO2 + 2 H2O = H4SiO4
-	-log_k  -3.55
-	-delta_h  4.720 kcal
-	-analytic	  -0.09   0.0	-1032.0
+	-log_k -3.55
+	-delta_h 4.72 kcal
+	-analytic -0.09 0 -1032
 	-Vm 23.1
 Quartz
 	SiO2 + 2 H2O = H4SiO4
-	-log_k  -3.98
-	-delta_h  5.990 kcal
-	-analytic	  0.41    0.0	-1309.0
+	-log_k -3.98
+	-delta_h 5.99 kcal
+	-analytic 0.41 0 -1309
 	-Vm 22.67
 Gibbsite
 	Al(OH)3 + 3 H+ = Al+3 + 3 H2O
-	-log_k  8.11
-	-delta_h -22.800 kcal
+	-log_k 8.11
+	-delta_h -22.8 kcal
 	-Vm 32.22
 Al(OH)3(a)
 	Al(OH)3 + 3 H+ = Al+3 + 3 H2O
-	-log_k  10.8
-	-delta_h -26.500 kcal
+	-log_k 10.8
+	-delta_h -26.5 kcal
 Kaolinite
 	Al2Si2O5(OH)4 + 6 H+ = H2O + 2 H4SiO4 + 2 Al+3
-	-log_k  7.435
-	-delta_h -35.300 kcal
+	-log_k 7.435
+	-delta_h -35.3 kcal
 	-Vm 99.35
 Albite
 	NaAlSi3O8 + 8 H2O = Na+ + Al(OH)4- + 3 H4SiO4
-	-log_k  -18.002
+	-log_k -18.002
 	-delta_h 25.896 kcal
 	-Vm 101.31
 Anorthite
 	CaAl2Si2O8 + 8 H2O = Ca+2 + 2 Al(OH)4- + 2 H4SiO4
-	-log_k  -19.714
-	-delta_h 11.580 kcal
+	-log_k -19.714
+	-delta_h 11.58 kcal
 	-Vm 105.05
 K-feldspar
 	KAlSi3O8 + 8 H2O = K+ + Al(OH)4- + 3 H4SiO4
-	-log_k  -20.573
-	-delta_h 30.820 kcal
+	-log_k -20.573
+	-delta_h 30.82 kcal
 	-Vm 108.15
 K-mica
 	KAl3Si3O10(OH)2 + 10 H+ = K+ + 3 Al+3 + 3 H4SiO4
-	-log_k  12.703
+	-log_k 12.703
 	-delta_h -59.376 kcal
 Chlorite(14A)
-	Mg5Al2Si3O10(OH)8 + 16H+ = 5Mg+2 + 2Al+3 + 3H4SiO4 + 6H2O
-	-log_k  68.38
+	Mg5Al2Si3O10(OH)8 + 16 H+ = 5 Mg+2 + 2 Al+3 + 3 H4SiO4 + 6 H2O
+	-log_k 68.38
 	-delta_h -151.494 kcal
 Ca-Montmorillonite
-	Ca0.165Al2.33Si3.67O10(OH)2 + 12 H2O = 0.165Ca+2 + 2.33 Al(OH)4- + 3.67 H4SiO4 + 2 H+
-	-log_k  -45.027
+	Ca0.165Al2.33Si3.67O10(OH)2 + 12 H2O = 0.165 Ca+2 + 2.33 Al(OH)4- + 3.67 H4SiO4 + 2 H+
+	-log_k -45.027
 	-delta_h 58.373 kcal
 	-Vm 156.16
 Talc
 	Mg3Si4O10(OH)2 + 4 H2O + 6 H+ = 3 Mg+2 + 4 H4SiO4
-	-log_k  21.399
+	-log_k 21.399
 	-delta_h -46.352 kcal
 	-Vm 68.34
 Illite
-	K0.6Mg0.25Al2.3Si3.5O10(OH)2 + 11.2H2O = 0.6K+ + 0.25Mg+2 + 2.3Al(OH)4- + 3.5H4SiO4 + 1.2H+
-	-log_k  -40.267
+	K0.6Mg0.25Al2.3Si3.5O10(OH)2 + 11.2 H2O = 0.6 K+ + 0.25 Mg+2 + 2.3 Al(OH)4- + 3.5 H4SiO4 + 1.2 H+
+	-log_k -40.267
 	-delta_h 54.684 kcal
 	-Vm 141.48
 Chrysotile
 	Mg3Si2O5(OH)4 + 6 H+ = H2O + 2 H4SiO4 + 3 Mg+2
-	-log_k  32.2
-	-delta_h -46.800 kcal
-	-analytic	  13.248  0.0	10217.1 -6.1894
-	-Vm	106.5808  # 277.11/2.60
+	-log_k 32.2
+	-delta_h -46.8 kcal
+	-analytic 13.248 0 10217.1 -6.1894
+	-Vm 106.5808 # 277.11/2.60
 Sepiolite
-	Mg2Si3O7.5OH:3H2O + 4 H+ + 0.5H2O = 2 Mg+2 + 3 H4SiO4
-	-log_k  15.760
-	-delta_h -10.700 kcal
+	Mg2Si3O7.5OH:3H2O + 4 H+ + 0.5 H2O = 2 Mg+2 + 3 H4SiO4
+	-log_k 15.76
+	-delta_h -10.7 kcal
 	-Vm 143.765
 Sepiolite(d)
-	Mg2Si3O7.5OH:3H2O + 4 H+ + 0.5H2O = 2 Mg+2 + 3 H4SiO4
-	-log_k  18.66
+	Mg2Si3O7.5OH:3H2O + 4 H+ + 0.5 H2O = 2 Mg+2 + 3 H4SiO4
+	-log_k 18.66
 Hematite
 	Fe2O3 + 6 H+ = 2 Fe+3 + 3 H2O
-	-log_k  -4.008
+	-log_k -4.008
 	-delta_h -30.845 kcal
 	-Vm 30.39
 Goethite
 	FeOOH + 3 H+ = Fe+3 + 2 H2O
-	-log_k  -1.0
-	-delta_h	-14.48 kcal
+	-log_k -1
+	-delta_h -14.48 kcal
 	-Vm 20.84
 Fe(OH)3(a)
 	Fe(OH)3 + 3 H+ = Fe+3 + 3 H2O
-	-log_k  4.891
+	-log_k 4.891
 Pyrite
 	FeS2 + 2 H+ + 2 e- = Fe+2 + 2 HS-
-	-log_k  -18.479
-	-delta_h 11.300 kcal
+	-log_k -18.479
+	-delta_h 11.3 kcal
 	-Vm 23.48
 FeS(ppt)
 	FeS + H+ = Fe+2 + HS-
-	-log_k  -3.915
+	-log_k -3.915
 Mackinawite
 	FeS + H+ = Fe+2 + HS-
-	-log_k  -4.648
+	-log_k -4.648
 	-Vm 20.45
 Sulfur
-	S + 2H+ + 2e- = H2S
-	-log_k  4.882
+	S + 2 H+ + 2 e- = H2S
+	-log_k 4.882
 	-delta_h -9.5 kcal
 Vivianite
 	Fe3(PO4)2:8H2O = 3 Fe+2 + 2 PO4-3 + 8 H2O
-	-log_k  -36.0
-Pyrolusite	 # H2O added for surface calc's
+	-log_k -36
+Pyrolusite # H2O added for surface calc's
 	MnO2:H2O + 4 H+ + 2 e- = Mn+2 + 3 H2O
-	-log_k  41.38
-	-delta_h -65.110 kcal
+	-log_k 41.38
+	-delta_h -65.11 kcal
 Hausmannite
 	Mn3O4 + 8 H+ + 2 e- = 3 Mn+2 + 4 H2O
-	-log_k  61.03
-	-delta_h -100.640 kcal
+	-log_k 61.03
+	-delta_h -100.64 kcal
 Manganite
 	MnOOH + 3 H+ + e- = Mn+2 + 2 H2O
-	-log_k  25.34
+	-log_k 25.34
 Pyrochroite
 	Mn(OH)2 + 2 H+ = Mn+2 + 2 H2O
-	-log_k  15.2
+	-log_k 15.2
 Halite
-	NaCl  =  Cl- + Na+
-	log_k   1.570
-	-delta_h  1.37
+	NaCl = Cl- + Na+
+	log_k 1.57
+	-delta_h 1.37
 	#-analytic -713.4616   -.1201241   37302.21    262.4583    -2106915.
 	-Vm 27.1
 Sylvite
-	KCl  = K+ + Cl-
-	log_k   0.900
-	-delta_h  8.5
+	KCl = K+ + Cl-
+	log_k 0.9
+	-delta_h 8.5
 	# -analytic	3.984	0.0   -919.55
 	Vm 37.5
 # Gases...
 CO2(g)
 	CO2 = CO2
-	-log_k  -1.468
+	-log_k -1.468
 	-delta_h -4.776 kcal
-	-analytic   10.5624  -2.3547e-2  -3972.8  0  5.8746e5  1.9194e-5
-	-T_c  304.2 # critical T, K
-	-P_c   72.86 # critical P, atm
+	-analytic 10.5624 -2.3547e-2 -3972.8 0 5.8746e5 1.9194e-5
+	-T_c 304.2 # critical T, K
+	-P_c 72.86 # critical P, atm
 	-Omega 0.225 # acentric factor
 H2O(g)
 	H2O = H2O
-	-log_k  1.506; delta_h -44.03 kJ
-	-T_c  647.3; -P_c  217.60; -Omega 0.344
-	-analytic   -16.5066 -2.0013E-3  2710.7  3.7646  0 2.24E-6
+	-log_k 1.506; delta_h -44.03 kJ
+	-T_c 647.3; -P_c 217.6; -Omega 0.344
+	-analytic -16.5066 -2.0013E-3 2710.7 3.7646 0 2.24E-6
 O2(g)
 	O2 = O2
-	-log_k   -2.8983
-	-analytic -7.5001 7.8981e-3 0.0 0.0 2.0027e5
-	-T_c  154.6; -P_c   49.80; -Omega 0.021
+	-log_k -2.8983
+	-analytic -7.5001 7.8981e-3 0 0 2.0027e5
+	-T_c 154.6; -P_c 49.8; -Omega 0.021
 H2(g)
 	H2 = H2
-	-log_k  -3.1050
-	-delta_h -4.184  kJ
-	-analytic   -9.3114    4.6473e-3   -49.335    1.4341    1.2815e5
-	-T_c  33.2; -P_c   12.80; -Omega -0.225
+	-log_k -3.105
+	-delta_h -4.184 kJ
+	-analytic -9.3114 4.6473e-3 -49.335 1.4341 1.2815e5
+	-T_c 33.2; -P_c 12.8; -Omega -0.225
 N2(g)
 	N2 = N2
-	-log_k	  -3.1864
-	-analytic -58.453 1.818e-3  3199  17.909 -27460
-	-T_c  126.2; -P_c   33.50; -Omega 0.039
+	-log_k -3.1864
+	-analytic -58.453 1.818e-3 3199 17.909 -27460
+	-T_c 126.2; -P_c 33.5; -Omega 0.039
 H2S(g)
-	H2S  =  H+ + HS-
-	log_k   -7.93
-	-delta_h   9.1
-	-analytic -45.07  -0.02418  0  17.9205 # H2S solubilities, 0 - 300�C, 1 - 987 atm, Jiang et al., 2020, CG 555, 119816
-	-T_c  373.2; -P_c  88.20; -Omega 0.1
+	H2S = H+ + HS-
+	log_k -7.93
+	-delta_h 9.1
+	-analytic -45.07 -0.02418 0 17.9205 # H2S solubilities, 0 - 300�C, 1 - 987 atm, Jiang et al., 2020, CG 555, 119816
+	-T_c 373.2; -P_c 88.2; -Omega 0.1
 CH4(g)
 	CH4 = CH4
 	-log_k -2.8
-	-analytic   10.44  -7.65e-3  -6669  0  1.014e6 # CH4 solubilities 25 - 100�C
-	-T_c  190.6 ; -P_c   45.40 ; -Omega 0.008
+	-analytic 10.44 -7.65e-3 -6669 0 1.014e6 # CH4 solubilities 25 - 100�C
+	-T_c 190.6; -P_c 45.4; -Omega 0.008
 #Amm(g)
 #	Amm = Amm
 NH3(g)
 	NH3 = NH3	
-	-log_k  1.7966
-	-analytic -18.758 3.3670e-4 2.5113e3 4.8619 39.192
-	-T_c  405.6; -P_c   111.3; -Omega 0.25
+	-log_k 1.7966
+	-analytic -18.758 3.367e-4 2.5113e3 4.8619 39.192
+	-T_c 405.6; -P_c 111.3; -Omega 0.25
 # redox-uncoupled gases
 Oxg(g)
 	Oxg = Oxg
-	-analytic -7.5001 7.8981e-3 0.0 0.0 2.0027e5
-	-T_c  154.6 ; -P_c   49.80 ; -Omega 0.021
+	-analytic -7.5001 7.8981e-3 0 0 2.0027e5
+	-T_c 154.6; -P_c 49.8; -Omega 0.021
 Hdg(g)
 	Hdg = Hdg
-	-analytic   -9.3114    4.6473e-3   -49.335    1.4341    1.2815e5
-	-T_c  33.2 ; -P_c   12.80 ; -Omega -0.225
+	-analytic -9.3114 4.6473e-3 -49.335 1.4341 1.2815e5
+	-T_c 33.2; -P_c 12.8; -Omega -0.225
 Ntg(g)
 	Ntg = Ntg
-	-analytic -58.453 1.81800e-3  3199  17.909 -27460
-	T_c  126.2 ; -P_c   33.50 ; -Omega 0.039
+	-analytic -58.453 1.818e-3 3199 17.909 -27460
+	T_c 126.2; -P_c 33.5; -Omega 0.039
 Mtg(g)
 	Mtg = Mtg
 	-log_k -2.8
-	-analytic   10.44  -7.65e-3  -6669  0  1.014e6 # CH4 solubilities 25 - 100�C
-	-T_c  190.6 ; -P_c   45.40 ; -Omega 0.008
+	-analytic 10.44 -7.65e-3 -6669 0 1.014e6 # CH4 solubilities 25 - 100�C
+	-T_c 190.6; -P_c 45.4; -Omega 0.008
 H2Sg(g)
-	H2Sg  =  H+ + HSg-
-	log_k   -7.93
-	-delta_h   9.1
-	-analytic -45.07  -0.02418  0  17.9205 # H2S solubilities, 0 - 300�C, 1 - 987 atm, Jiang et al., 2020, CG 555, 119816
-	-T_c  373.2 ; -P_c  88.20 ; -Omega 0.1
+	H2Sg = H+ + HSg-
+	log_k -7.93
+	-delta_h 9.1
+	-analytic -45.07 -0.02418 0 17.9205 # H2S solubilities, 0 - 300�C, 1 - 987 atm, Jiang et al., 2020, CG 555, 119816
+	-T_c 373.2; -P_c 88.2; -Omega 0.1
 Melanterite
 	FeSO4:7H2O = 7 H2O + Fe+2 + SO4-2
-	-log_k  -2.209
-	-delta_h 4.910  kcal
-	-analytic	  1.447   -0.004153	  0.0	0.0	-214949.0
+	-log_k -2.209
+	-delta_h 4.91 kcal
+	-analytic 1.447 -0.004153 0 0 -214949
 Alunite
-	KAl3(SO4)2(OH)6 + 6 H+ = K+ + 3 Al+3 + 2 SO4-2 + 6H2O
-	-log_k  -1.4
-	-delta_h -50.250 kcal
+	KAl3(SO4)2(OH)6 + 6 H+ = K+ + 3 Al+3 + 2 SO4-2 + 6 H2O
+	-log_k -1.4
+	-delta_h -50.25 kcal
 Jarosite-K
 	KFe3(SO4)2(OH)6 + 6 H+ = 3 Fe+3 + 6 H2O + K+ + 2 SO4-2
-	-log_k  -9.21
-	-delta_h -31.280 kcal
+	-log_k -9.21
+	-delta_h -31.28 kcal
 Zn(OH)2(e)
 	Zn(OH)2 + 2 H+ = Zn+2 + 2 H2O
-	-log_k  11.5
+	-log_k 11.5
 Smithsonite
 	ZnCO3 = Zn+2 + CO3-2
-	-log_k  -10.0
-	-delta_h -4.36  kcal
+	-log_k -10
+	-delta_h -4.36 kcal
 Sphalerite
 	ZnS + H+ = Zn+2 + HS-
-	-log_k  -11.618
-	-delta_h 8.250  kcal
-Willemite	  289
-	Zn2SiO4 + 4H+ = 2Zn+2 + H4SiO4
-	-log_k  15.33
+	-log_k -11.618
+	-delta_h 8.25 kcal
+Willemite 289
+	Zn2SiO4 + 4 H+ = 2 Zn+2 + H4SiO4
+	-log_k 15.33
 	-delta_h -33.37 kcal
 Cd(OH)2
 	Cd(OH)2 + 2 H+ = Cd+2 + 2 H2O
-	-log_k  13.65
+	-log_k 13.65
 Otavite 315
 	CdCO3 = Cd+2 + CO3-2
-	-log_k  -12.1
+	-log_k -12.1
 	-delta_h -0.019 kcal
-CdSiO3  328
-	CdSiO3 + H2O + 2H+ = Cd+2 + H4SiO4
-	-log_k  9.06
+CdSiO3 328
+	CdSiO3 + H2O + 2 H+ = Cd+2 + H4SiO4
+	-log_k 9.06
 	-delta_h -16.63 kcal
-CdSO4   329
+CdSO4 329
 	CdSO4 = Cd+2 + SO4-2
-	-log_k  -0.1
+	-log_k -0.1
 	-delta_h -14.74 kcal
-Cerussite	  365
+Cerussite 365
 	PbCO3 = Pb+2 + CO3-2
-	-log_k  -13.13
-	-delta_h 4.86   kcal
-Anglesite	  384
+	-log_k -13.13
+	-delta_h 4.86 kcal
+Anglesite 384
 	PbSO4 = Pb+2 + SO4-2
-	-log_k  -7.79
-	-delta_h 2.15   kcal
+	-log_k -7.79
+	-delta_h 2.15 kcal
 Pb(OH)2 389
-	Pb(OH)2 + 2H+ = Pb+2 + 2H2O
-	-log_k  8.15
+	Pb(OH)2 + 2 H+ = Pb+2 + 2 H2O
+	-log_k 8.15
 	-delta_h -13.99 kcal
 
 EXCHANGE_MASTER_SPECIES
-	X	  X-
+	X X-
 EXCHANGE_SPECIES
 	X- = X-
-	-log_k  0.0
+	-log_k 0
 
 	Na+ + X- = NaX
-	-log_k  0.0
-	-gamma  4.08 0.082
+	-log_k 0
+	-gamma 4.08 0.082
 
 	K+ + X- = KX
-	-log_k  0.7
-	-gamma  3.5	0.015
-	-delta_h  -4.3  # Jardine & Sparks, 1984
+	-log_k 0.7
+	-gamma 3.5 0.015
+	-delta_h -4.3 # Jardine & Sparks, 1984
 
 	Li+ + X- = LiX
-	-log_k  -0.08
-	-gamma  6.0	0
-	-delta_h  1.4   # Merriam & Thomas, 1956
+	-log_k -0.08
+	-gamma 6 0
+	-delta_h 1.4 # Merriam & Thomas, 1956
 
 # !!!!!
 #	  H+ + X- = HX
@@ -1355,65 +1359,65 @@ EXCHANGE_SPECIES
 
 #	AmmH+ + X- = AmmHX
 	NH4+ + X- = NH4X
-	-log_k  0.6
-	-gamma  2.5	0
-	-delta_h  -2.4  # Laudelout et al., 1968
+	-log_k 0.6
+	-gamma 2.5 0
+	-delta_h -2.4 # Laudelout et al., 1968
 
-	Ca+2 + 2X- = CaX2
-	-log_k  0.8
-	-gamma  5.0	0.165
-	-delta_h  7.2    # Van Bladel & Gheyl, 1980
+	Ca+2 + 2 X- = CaX2
+	-log_k 0.8
+	-gamma 5 0.165
+	-delta_h 7.2 # Van Bladel & Gheyl, 1980
 
-	Mg+2 + 2X- = MgX2
-	-log_k  0.6
-	-gamma  5.5	0.2
-	-delta_h  7.4   # Laudelout et al., 1968
+	Mg+2 + 2 X- = MgX2
+	-log_k 0.6
+	-gamma 5.5 0.2
+	-delta_h 7.4 # Laudelout et al., 1968
 
-	Sr+2 + 2X- = SrX2
-	-log_k  0.91
-	-gamma  5.26    0.121
-	-delta_h  5.5   # Laudelout et al., 1968
+	Sr+2 + 2 X- = SrX2
+	-log_k 0.91
+	-gamma 5.26 0.121
+	-delta_h 5.5 # Laudelout et al., 1968
 
-	Ba+2 + 2X- = BaX2
-	-log_k  0.91
-	-gamma  4.0  0.153
-	-delta_h  4.5   # Laudelout et al., 1968
+	Ba+2 + 2 X- = BaX2
+	-log_k 0.91
+	-gamma 4 0.153
+	-delta_h 4.5 # Laudelout et al., 1968
 
-	Mn+2 + 2X- = MnX2
-	-log_k  0.52
-	-gamma  6.0	0
+	Mn+2 + 2 X- = MnX2
+	-log_k 0.52
+	-gamma 6 0
 
-	Fe+2 + 2X- = FeX2
-	-log_k  0.44
-	-gamma  6.0	0
+	Fe+2 + 2 X- = FeX2
+	-log_k 0.44
+	-gamma 6 0
 
-	Cu+2 + 2X- = CuX2
-	-log_k  0.6
-	-gamma  6.0	0
+	Cu+2 + 2 X- = CuX2
+	-log_k 0.6
+	-gamma 6 0
 
-	Zn+2 + 2X- = ZnX2
-	-log_k  0.8
-	-gamma  5.0	0
+	Zn+2 + 2 X- = ZnX2
+	-log_k 0.8
+	-gamma 5 0
 
-	Cd+2 + 2X- = CdX2
-	-log_k  0.8
-	-gamma  0.0  0
+	Cd+2 + 2 X- = CdX2
+	-log_k 0.8
+	-gamma 0 0
 
-	Pb+2 + 2X- = PbX2
-	-log_k  1.05
-	-gamma  0.0  0
+	Pb+2 + 2 X- = PbX2
+	-log_k 1.05
+	-gamma 0 0
 
-	Al+3 + 3X- = AlX3
-	-log_k  0.41
-	-gamma  9.0	0
+	Al+3 + 3 X- = AlX3
+	-log_k 0.41
+	-gamma 9 0
 
-	AlOH+2 + 2X- = AlOHX2
-	-log_k  0.89
-	-gamma  0.0	0
+	AlOH+2 + 2 X- = AlOHX2
+	-log_k 0.89
+	-gamma 0 0
 
 SURFACE_MASTER_SPECIES
-	Hfo_s   Hfo_sOH
-	Hfo_w   Hfo_wOH
+	Hfo_s Hfo_sOH
+	Hfo_w Hfo_wOH
 SURFACE_SPECIES
 # All surface data from
 # Dzombak and Morel, 1990
@@ -1424,24 +1428,24 @@ SURFACE_SPECIES
 # strong binding site--Hfo_s,
 
 	Hfo_sOH = Hfo_sOH
-	-log_k  0
+	-log_k 0
 
 	Hfo_sOH + H+ = Hfo_sOH2+
-	-log_k  7.29    # = pKa1,int
+	-log_k 7.29 # = pKa1,int
 
 	Hfo_sOH = Hfo_sO- + H+
-	-log_k  -8.93   # = -pKa2,int
+	-log_k -8.93 # = -pKa2,int
 
 # weak binding site--Hfo_w
 
 	Hfo_wOH = Hfo_wOH
-	-log_k  0
+	-log_k 0
 
 	Hfo_wOH + H+ = Hfo_wOH2+
-	-log_k  7.29    # = pKa1,int
+	-log_k 7.29 # = pKa1,int
 
 	Hfo_wOH = Hfo_wO- + H+
-	-log_k  -8.93   # = -pKa2,int
+	-log_k -8.93 # = -pKa2,int
 ###############################################
 # CATIONS #
 ###############################################
@@ -1450,52 +1454,52 @@ SURFACE_SPECIES
 #
 # Calcium
 	Hfo_sOH + Ca+2 = Hfo_sOHCa+2
-	-log_k  4.97
+	-log_k 4.97
 
 	Hfo_wOH + Ca+2 = Hfo_wOCa+ + H+
 	-log_k -5.85
 # Strontium
 	Hfo_sOH + Sr+2 = Hfo_sOHSr+2
-	-log_k  5.01
+	-log_k 5.01
 
 	Hfo_wOH + Sr+2 = Hfo_wOSr+ + H+
 	-log_k -6.58
 
-	Hfo_wOH + Sr+2 + H2O = Hfo_wOSrOH + 2H+
+	Hfo_wOH + Sr+2 + H2O = Hfo_wOSrOH + 2 H+
 	-log_k -17.6
 # Barium
 	Hfo_sOH + Ba+2 = Hfo_sOHBa+2
-	-log_k  5.46
+	-log_k 5.46
 
 	Hfo_wOH + Ba+2 = Hfo_wOBa+ + H+
-	-log_k  -7.2    # table 10.5
+	-log_k -7.2 # table 10.5
 #
 # Cations from table 10.2
 #
 # Cadmium
 	Hfo_sOH + Cd+2 = Hfo_sOCd+ + H+
-	-log_k  0.47
+	-log_k 0.47
 
 	Hfo_wOH + Cd+2 = Hfo_wOCd+ + H+
-	-log_k  -2.91
+	-log_k -2.91
 # Zinc
 	Hfo_sOH + Zn+2 = Hfo_sOZn+ + H+
-	-log_k  0.99
+	-log_k 0.99
 
 	Hfo_wOH + Zn+2 = Hfo_wOZn+ + H+
-	-log_k  -1.99
+	-log_k -1.99
 # Copper
 	Hfo_sOH + Cu+2 = Hfo_sOCu+ + H+
-	-log_k  2.89
+	-log_k 2.89
 
 	Hfo_wOH + Cu+2 = Hfo_wOCu+ + H+
-	-log_k  0.6	# table 10.5
+	-log_k 0.6 # table 10.5
 # Lead
 	Hfo_sOH + Pb+2 = Hfo_sOPb+ + H+
-	-log_k  4.65
+	-log_k 4.65
 
 	Hfo_wOH + Pb+2 = Hfo_wOPb+ + H+
-	-log_k  0.3	# table 10.5
+	-log_k 0.3 # table 10.5
 #
 # Derived constants table 10.5
 #
@@ -1504,18 +1508,18 @@ SURFACE_SPECIES
 	-log_k -4.6
 # Manganese
 	Hfo_sOH + Mn+2 = Hfo_sOMn+ + H+
-	-log_k  -0.4    # table 10.5
+	-log_k -0.4 # table 10.5
 
 	Hfo_wOH + Mn+2 = Hfo_wOMn+ + H+
-	-log_k -3.5	# table 10.5
+	-log_k -3.5 # table 10.5
 # Iron, strong site: Appelo, Van der Weiden, Tournassat & Charlet, EST 36, 3096
 	Hfo_sOH + Fe+2 = Hfo_sOFe+ + H+
-	-log_k  -0.95
+	-log_k -0.95
 # Iron, weak site: Liger et al., GCA 63, 2939, re-optimized for D&M
 	Hfo_wOH + Fe+2 = Hfo_wOFe+ + H+
 	-log_k -2.98
 
-	Hfo_wOH + Fe+2 + H2O = Hfo_wOFeOH + 2H+
+	Hfo_wOH + Fe+2 + H2O = Hfo_wOFeOH + 2 H+
 	-log_k -11.55
 ###############################################
 # ANIONS #
@@ -1524,51 +1528,51 @@ SURFACE_SPECIES
 # Anions from table 10.6
 #
 # Phosphate
-	Hfo_wOH + PO4-3 + 3H+ = Hfo_wH2PO4 + H2O
-	-log_k  31.29
+	Hfo_wOH + PO4-3 + 3 H+ = Hfo_wH2PO4 + H2O
+	-log_k 31.29
 
-	Hfo_wOH + PO4-3 + 2H+ = Hfo_wHPO4- + H2O
-	-log_k  25.39
+	Hfo_wOH + PO4-3 + 2 H+ = Hfo_wHPO4- + H2O
+	-log_k 25.39
 
 	Hfo_wOH + PO4-3 + H+ = Hfo_wPO4-2 + H2O
-	-log_k  17.72
+	-log_k 17.72
 #
 # Anions from table 10.7
 #
 # Borate
 	Hfo_wOH + H3BO3 = Hfo_wH2BO3 + H2O
-	-log_k  0.62
+	-log_k 0.62
 #
 # Anions from table 10.8
 #
 # Sulfate
 	Hfo_wOH + SO4-2 + H+ = Hfo_wSO4- + H2O
-	-log_k  7.78
+	-log_k 7.78
 
 	Hfo_wOH + SO4-2 = Hfo_wOHSO4-2
-	-log_k  0.79
+	-log_k 0.79
 #
 # Derived constants table 10.10
 #
 	Hfo_wOH + F- + H+ = Hfo_wF + H2O
-	-log_k  8.7
+	-log_k 8.7
 
 	Hfo_wOH + F- = Hfo_wOHF-
-	-log_k  1.6
+	-log_k 1.6
 #
 # Carbonate: Van Geen et al., 1994 reoptimized for D&M model
 #
 	Hfo_wOH + CO3-2 + H+ = Hfo_wCO3- + H2O
-	-log_k  12.56
+	-log_k 12.56
 
-	Hfo_wOH + CO3-2 + 2H+= Hfo_wHCO3 + H2O
-	-log_k  20.62
+	Hfo_wOH + CO3-2 + 2 H+ = Hfo_wHCO3 + H2O
+	-log_k 20.62
 #
 # Silicate: Swedlund, P.J. and Webster, J.G., 1999. Water Research 33, 3413-3422.
 #
-	Hfo_wOH + H4SiO4 = Hfo_wH3SiO4 + H2O	; log_K   4.28
-	Hfo_wOH + H4SiO4 = Hfo_wH2SiO4- + H+ + H2O  ; log_K  -3.22
-	Hfo_wOH + H4SiO4 = Hfo_wHSiO4-2 + 2H+ + H2O ; log_K -11.69
+	Hfo_wOH + H4SiO4 = Hfo_wH3SiO4 + H2O	; log_K 4.28
+	Hfo_wOH + H4SiO4 = Hfo_wH2SiO4- + H+ + H2O; log_K -3.22
+	Hfo_wOH + H4SiO4 = Hfo_wHSiO4-2 + 2 H+ + H2O; log_K -11.69
 
 MEAN_GAMMAS
 CaCl2    Ca+2  1  Cl-    2
@@ -1610,15 +1614,15 @@ RATES
 
 Quartz
   -start
-1  REM  Specific rate k from Rimstidt and Barnes, 1980, GCA 44,1683
-2  REM  k = 10^-13.7 mol/m2/s (25 C), Ea = 90 kJ/mol
-3  REM  sp. rate * parm(2) due to salts (Dove and Rimstidt, MSA Rev. 29, 259)
-4  REM  PARM(1) = Specific area of Quartz, m^2/mol Quartz
-5  REM  PARM(2) = salt correction: (1 + 1.5 * c_Na (mM)), < 35
+1 REM Specific rate k from Rimstidt and Barnes, 1980, GCA 44,1683
+2 REM k = 10^-13.7 mol/m2/s (25 C), Ea = 90 kJ/mol
+3 REM sp. rate * parm(2) due to salts (Dove and Rimstidt, MSA Rev. 29, 259)
+4 REM PARM(1) = Specific area of Quartz, m^2/mol Quartz
+5 REM PARM(2) = salt correction: (1 + 1.5 * c_Na (mM)), < 35
 
 10 dif_temp = 1/TK - 1/298
 20 pk_w = 13.7 + 4700.4 * dif_temp
-40 moles = PARM(1) * M0 * PARM(2) * (M/M0)^0.67 * 10^-pk_w * (1 -  SR("Quartz"))
+40 moles = PARM(1) * M0 * PARM(2) * (M/M0)^0.67 * 10^-pk_w * (1 - SR("Quartz"))
 #			  Integrate...
 50 SAVE moles * TIME
   -end
@@ -1663,38 +1667,38 @@ Quartz
 
 K-feldspar
  -start
-1   REM Sverdrup and Warfvinge, 1995, mol m^-2 s^-1
-2   REM PARM(1) = Specific area of Kspar m^2/mol Kspar
-3   REM PARM(2) = Adjusts lab rate to field rate
-4   REM temp corr: from A&P, p. 162. E (kJ/mol) / R / 2.303 = H in H*(1/T-1/281)
-5   REM K-Feldspar parameters
-10  DATA 11.7, 0.5, 4e-6, 0.4, 500e-6, 0.15, 14.5, 0.14, 0.15, 13.1, 0.3
-20  RESTORE 10
-30  READ pK_H, n_H, lim_Al, x_Al, lim_BC, x_BC, pK_H2O, z_Al, z_BC, pK_OH, o_OH
-40  DATA 3500, 2000, 2500, 2000
-50  RESTORE 40
-60  READ e_H, e_H2O, e_OH, e_CO2
-70  pk_CO2 = 13
-80  n_CO2 = 0.6
+1 REM Sverdrup and Warfvinge, 1995, mol m^-2 s^-1
+2 REM PARM(1) = Specific area of Kspar m^2/mol Kspar
+3 REM PARM(2) = Adjusts lab rate to field rate
+4 REM temp corr: from A&P, p. 162 E (kJ/mol) / R / 2.303 = H in H*(1/T-1/281)
+5 REM K-Feldspar parameters
+10 DATA 11.7, 0.5, 4e-6, 0.4, 500e-6, 0.15, 14.5, 0.14, 0.15, 13.1, 0.3
+20 RESTORE 10
+30 READ pK_H, n_H, lim_Al, x_Al, lim_BC, x_BC, pK_H2O, z_Al, z_BC, pK_OH, o_OH
+40 DATA 3500, 2000, 2500, 2000
+50 RESTORE 40
+60 READ e_H, e_H2O, e_OH, e_CO2
+70 pk_CO2 = 13
+80 n_CO2 = 0.6
 100 REM Generic rate follows
 110 dif_temp = 1/TK - 1/281
-120 BC	  = ACT("Na+") + ACT("K+") + ACT("Mg+2") + ACT("Ca+2")
+120 BC = ACT("Na+") + ACT("K+") + ACT("Mg+2") + ACT("Ca+2")
 130 REM rate by H+
-140 pk_H	= pk_H + e_H * dif_temp
-150 rate_H   = 10^-pk_H * ACT("H+")^n_H / ((1 + ACT("Al+3") / lim_Al)^x_Al * (1 + BC / lim_BC)^x_BC)
+140 pk_H = pk_H + e_H * dif_temp
+150 rate_H = 10^-pk_H * ACT("H+")^n_H / ((1 + ACT("Al+3") / lim_Al)^x_Al * (1 + BC / lim_BC)^x_BC)
 160 REM rate by hydrolysis
-170 pk_H2O   = pk_H2O + e_H2O * dif_temp
+170 pk_H2O = pk_H2O + e_H2O * dif_temp
 180 rate_H2O = 10^-pk_H2O / ((1 + ACT("Al+3") / lim_Al)^z_Al * (1 + BC / lim_BC)^z_BC)
 190 REM rate by OH-
-200 pk_OH    = pk_OH + e_OH * dif_temp
-210 rate_OH  = 10^-pk_OH * ACT("OH-")^o_OH
+200 pk_OH = pk_OH + e_OH * dif_temp
+210 rate_OH = 10^-pk_OH * ACT("OH-")^o_OH
 220 REM rate by CO2
-230 pk_CO2   = pk_CO2 + e_CO2 * dif_temp
+230 pk_CO2 = pk_CO2 + e_CO2 * dif_temp
 240 rate_CO2 = 10^-pk_CO2 * (SR("CO2(g)"))^n_CO2
-250 rate	= rate_H + rate_H2O + rate_OH + rate_CO2
-260 area	= PARM(1) * M0 *(M/M0)^0.67
-270 rate	= PARM(2) * area * rate * (1-SR("K-feldspar"))
-280 moles    = rate * TIME
+250 rate = rate_H + rate_H2O + rate_OH + rate_CO2
+260 area = PARM(1) * M0 *(M/M0)^0.67
+270 rate = PARM(2) * area * rate * (1-SR("K-feldspar"))
+280 moles = rate * TIME
 290 SAVE moles
  -end
 
@@ -1738,38 +1742,38 @@ K-feldspar
 
 Albite
  -start
-1   REM Sverdrup and Warfvinge, 1995, mol m^-2 s^-1
-2   REM PARM(1) = Specific area of Albite m^2/mol Albite
-3   REM PARM(2) = Adjusts lab rate to field rate
-4   REM temp corr: from A&P, p. 162. E (kJ/mol) / R / 2.303 = H in H*(1/T-1/281)
-5   REM Albite parameters
-10  DATA 11.5, 0.5, 4e-6, 0.4, 500e-6, 0.2, 13.7, 0.14, 0.15, 11.8, 0.3
-20  RESTORE 10
-30  READ pK_H, n_H, lim_Al, x_Al, lim_BC, x_BC, pK_H2O, z_Al, z_BC, pK_OH, o_OH
-40  DATA 3500, 2000, 2500, 2000
-50  RESTORE 40
-60  READ e_H, e_H2O, e_OH, e_CO2
-70  pk_CO2 = 13
-80  n_CO2 = 0.6
+1 REM Sverdrup and Warfvinge, 1995, mol m^-2 s^-1
+2 REM PARM(1) = Specific area of Albite m^2/mol Albite
+3 REM PARM(2) = Adjusts lab rate to field rate
+4 REM temp corr: from A&P, p. 162 E (kJ/mol) / R / 2.303 = H in H*(1/T-1/281)
+5 REM Albite parameters
+10 DATA 11.5, 0.5, 4e-6, 0.4, 500e-6, 0.2, 13.7, 0.14, 0.15, 11.8, 0.3
+20 RESTORE 10
+30 READ pK_H, n_H, lim_Al, x_Al, lim_BC, x_BC, pK_H2O, z_Al, z_BC, pK_OH, o_OH
+40 DATA 3500, 2000, 2500, 2000
+50 RESTORE 40
+60 READ e_H, e_H2O, e_OH, e_CO2
+70 pk_CO2 = 13
+80 n_CO2 = 0.6
 100 REM Generic rate follows
 110 dif_temp = 1/TK - 1/281
-120 BC	  = ACT("Na+") + ACT("K+") + ACT("Mg+2") + ACT("Ca+2")
+120 BC = ACT("Na+") + ACT("K+") + ACT("Mg+2") + ACT("Ca+2")
 130 REM rate by H+
-140 pk_H	= pk_H + e_H * dif_temp
-150 rate_H   = 10^-pk_H * ACT("H+")^n_H / ((1 + ACT("Al+3") / lim_Al)^x_Al * (1 + BC / lim_BC)^x_BC)
+140 pk_H = pk_H + e_H * dif_temp
+150 rate_H = 10^-pk_H * ACT("H+")^n_H / ((1 + ACT("Al+3") / lim_Al)^x_Al * (1 + BC / lim_BC)^x_BC)
 160 REM rate by hydrolysis
-170 pk_H2O   = pk_H2O + e_H2O * dif_temp
+170 pk_H2O = pk_H2O + e_H2O * dif_temp
 180 rate_H2O = 10^-pk_H2O / ((1 + ACT("Al+3") / lim_Al)^z_Al * (1 + BC / lim_BC)^z_BC)
 190 REM rate by OH-
-200 pk_OH    = pk_OH + e_OH * dif_temp
-210 rate_OH  = 10^-pk_OH * ACT("OH-")^o_OH
+200 pk_OH = pk_OH + e_OH * dif_temp
+210 rate_OH = 10^-pk_OH * ACT("OH-")^o_OH
 220 REM rate by CO2
-230 pk_CO2   = pk_CO2 + e_CO2 * dif_temp
+230 pk_CO2 = pk_CO2 + e_CO2 * dif_temp
 240 rate_CO2 = 10^-pk_CO2 * (SR("CO2(g)"))^n_CO2
-250 rate	= rate_H + rate_H2O + rate_OH + rate_CO2
-260 area	= PARM(1) * M0 *(M/M0)^0.67
-270 rate	= PARM(2) * area * rate * (1-SR("Albite"))
-280 moles    = rate * TIME
+250 rate = rate_H + rate_H2O + rate_OH + rate_CO2
+260 area = PARM(1) * M0 *(M/M0)^0.67
+270 rate = PARM(2) * area * rate * (1-SR("Albite"))
+280 moles = rate * TIME
 290 SAVE moles
  -end
 
@@ -1777,7 +1781,7 @@ Albite
 #Calcite
 ########
 # Example of KINETICS data block for calcite rate,
-#   in mmol/cm2/s, Plummer et al., 1978, AJS 278, 179; Appelo et al., AG 13, 257.
+#   in mmol/cm2/s, Plummer et al., 1978, AJS 278, 179; Appelo et al., AG 13, 257
 # KINETICS 1
 # Calcite
 # -tol   1e-8
@@ -1788,16 +1792,16 @@ Albite
 
 Calcite
    -start
-1   REM   PARM(1) = specific surface area of calcite, cm^2/mol calcite
-2   REM   PARM(2) = exponent for M/M0
+1 REM PARM(1) = specific surface area of calcite, cm^2/mol calcite
+2 REM PARM(2) = exponent for M/M0
 
-10  si_cc = SI("Calcite")
-20  IF (M <= 0  and si_cc < 0) THEN GOTO 200
-30  k1 = 10^(0.198 - 444.0 / TK )
-40  k2 = 10^(2.84 - 2177.0 /TK )
-50  IF TC <= 25 THEN k3 = 10^(-5.86 - 317.0 / TK)
-60  IF TC > 25 THEN k3 = 10^(-1.1 - 1737.0 / TK )
-80  IF M0 > 0 THEN area = PARM(1)*M0*(M/M0)^PARM(2) ELSE area = PARM(1)*M
+10 si_cc = SI("Calcite")
+20 IF (M <= 0 and si_cc < 0) THEN GOTO 200
+30 k1 = 10^(0.198 - 444 / TK )
+40 k2 = 10^(2.84 - 2177 /TK )
+50 IF TC <= 25 THEN k3 = 10^(-5.86 - 317 / TK)
+60 IF TC > 25 THEN k3 = 10^(-1.1 - 1737 / TK )
+80 IF M0 > 0 THEN area = PARM(1)*M0*(M/M0)^PARM(2) ELSE area = PARM(1)*M
 110 rate = area * (k1 * ACT("H+") + k2 * ACT("CO2") + k3 * ACT("H2O"))
 120 rate = rate * (1 - 10^(2/3*si_cc))
 130 moles = rate * 0.001 * TIME # convert from mmol to mol
@@ -1822,18 +1826,18 @@ Calcite
 #		  -time 1 day in 10
 Pyrite
   -start
-1   REM	Williamson and Rimstidt, 1994
-2   REM	PARM(1) = log10(specific area), log10(m^2 per mole pyrite)
-3   REM	PARM(2) = exp for (M/M0)
-4   REM	PARM(3) = exp for O2
-5   REM	PARM(4) = exp for H+
+1 REM Williamson and Rimstidt, 1994
+2 REM PARM(1) = log10(specific area), log10(m^2 per mole pyrite)
+3 REM PARM(2) = exp for (M/M0)
+4 REM PARM(3) = exp for O2
+5 REM PARM(4) = exp for H+
 
-10  REM Dissolution in presence of DO
-20  if (M <= 0) THEN GOTO 200
-30  if (SI("Pyrite") >= 0) THEN GOTO 200
-40  log_rate = -8.19 + PARM(3)*LM("O2") + PARM(4)*LM("H+")
-50  log_area = PARM(1) + LOG10(M0) + PARM(2)*LOG10(M/M0)
-60  moles = 10^(log_area + log_rate) * TIME
+10 REM Dissolution in presence of DO
+20 if (M <= 0) THEN GOTO 200
+30 if (SI("Pyrite") >= 0) THEN GOTO 200
+40 log_rate = -8.19 + PARM(3)*LM("O2") + PARM(4)*LM("H+")
+50 log_area = PARM(1) + LOG10(M0) + PARM(2)*LOG10(M/M0)
+60 moles = 10^(log_area + log_rate) * TIME
 200 SAVE moles
   -end
 
@@ -1850,19 +1854,19 @@ Pyrite
 #		  -time 30 year in 15
 Organic_C
  -start
-1   REM	 Additive Monod kinetics for SOC (sediment organic carbon)
-2   REM	 Electron acceptors: O2, NO3, and SO4
+1 REM Additive Monod kinetics for SOC (sediment organic carbon)
+2 REM Electron acceptors: O2, NO3, and SO4
 
-10  if (M <= 0) THEN GOTO 200
-20  mO2   = MOL("O2")
-30  mNO3  = TOT("N(5)")
-40  mSO4  = TOT("S(6)")
-50  k_O2  = 1.57e-9    # 1/sec
-60  k_NO3 = 1.67e-11   # 1/sec
-70  k_SO4 = 1.e-13	# 1/sec
-80  rate  = k_O2 * mO2/(2.94e-4 + mO2)
-90  rate  = rate + k_NO3 * mNO3/(1.55e-4 + mNO3)
-100 rate  = rate + k_SO4 * mSO4/(1.e-4 + mSO4)
+10 if (M <= 0) THEN GOTO 200
+20 mO2 = MOL("O2")
+30 mNO3 = TOT("N(5)")
+40 mSO4 = TOT("S(6)")
+50 k_O2 = 1.57e-9 # 1/sec
+60 k_NO3 = 1.67e-11 # 1/sec
+70 k_SO4 = 1.e-13 # 1/sec
+80 rate = k_O2 * mO2/(2.94e-4 + mO2)
+90 rate = rate + k_NO3 * mNO3/(1.55e-4 + mNO3)
+100 rate = rate + k_SO4 * mSO4/(1.e-4 + mSO4)
 110 moles = rate * M * (M/M0) * TIME
 200 SAVE moles
  -end
@@ -1883,14 +1887,14 @@ Organic_C
 #		  -time 0.5 day in 10
 Pyrolusite
   -start
-10  if (M <= 0) THEN GOTO 200
-20  sr_pl = SR("Pyrolusite")
-30  if (sr_pl > 1) THEN GOTO 100
-40  REM sr_pl <= 1, undersaturated
-50  Fe_t = TOT("Fe(2)")
-60  if Fe_t < 1e-8 then goto 200
-70  moles = 6.98e-5 * Fe_t  * (M/M0)^0.67 * TIME * (1 - sr_pl)
-80  GOTO 200
+10 if (M <= 0) THEN GOTO 200
+20 sr_pl = SR("Pyrolusite")
+30 if (sr_pl > 1) THEN GOTO 100
+40 REM sr_pl <= 1, undersaturated
+50 Fe_t = TOT("Fe(2)")
+60 if Fe_t < 1e-8 then goto 200
+70 moles = 6.98e-5 * Fe_t * (M/M0)^0.67 * TIME * (1 - sr_pl)
+80 GOTO 200
 100 REM sr_pl > 1, supersaturated
 110 moles = 2e-3 * 6.98e-5 * (1 - sr_pl) * TIME
 200 SAVE moles * SOLN_VOL
@@ -1898,11 +1902,11 @@ Pyrolusite
 
 END
 # =============================================================================================
-#(a) means amorphous. (d) means disordered, or less crystalline. 
-#(14A) refers to 14 angstrom spacing of clay planes. FeS(ppt), 
-#precipitated, indicates an initial precipitate that is less crystalline. 
+#(a) means amorphous. (d) means disordered, or less crystalline.
+#(14A) refers to 14 angstrom spacing of clay planes. FeS(ppt),
+#precipitated, indicates an initial precipitate that is less crystalline.
 #Zn(OH)2(e) indicates a specific crystal form, epsilon.
-# ============================================================================================= 
+# =============================================================================================
 # For the reaction aA + bB = cC + dD,
 #   with delta_v = c*Vm(C) + d*Vm(D) - a*Vm(A) - b*Vm(B),
 # PHREEQC adds the pressure term to log_k: -= delta_v * (P - 1) / (2.3RT).
diff --git a/phreeqc_rates.dat b/phreeqc_rates.dat
index 6dfc1de9..96df4d41 100644
--- a/phreeqc_rates.dat
+++ b/phreeqc_rates.dat
@@ -1,3 +1,7 @@
+# File 1 = C:\GitPrograms\phreeqc3-1\database\phreeqc_rates.dat, 16/05/2024  09:28, 3160 lines, 110660 bytes, md5=d5a6c0cc3a36342ad14ea953f26a23ec
+# Created 17 May 2024 14:30:43
+# c:\3rdParty\lsp\lsp.exe  -f2 -k="asis" -ts "phreeqc_rates.dat"
+
 # PHREEQC.DAT for calculating temperature and pressure dependence of reactions, and the specific conductance and viscosity of the solution. Augmented with kinetic rates for minerals from compilations. Based on:
 #   diffusion coefficients and molal volumina of aqueous species, solubility and volume of minerals, and critical temperatures and pressures of gases in Peng-Robinson's EOS.
 # Details are given at the end of this file.
@@ -6,64 +10,64 @@ SOLUTION_MASTER_SPECIES
 #
 #element  species	 alk	gfw_formula	element_gfw
 #
-H	    H+		-1.0	   H		  1.008
-H(0)	    H2		 0	   H
-H(1)	    H+		-1.0	   H   
-E	     e-		 0	   0		   0
-O	   H2O		 0	   O		  16.0
-O(0)	    O2		 0	   O
-O(-2)	   H2O		 0	   0
-Ca	    Ca+2 	 0	  Ca		 40.08
-Mg	    Mg+2 	 0	  Mg		 24.312
-Na	    Na+		 0	  Na		 22.9898
-K	     K+		 0	  K		 39.102
-Fe	    Fe+2 	 0	  Fe		 55.847
-Fe(+2)	    Fe+2 	 0	  Fe
-Fe(+3)	    Fe+3 	-2.0	  Fe
-Mn	    Mn+2 	 0	  Mn		 54.938
-Mn(+2)	    Mn+2 	 0	  Mn
-Mn(+3)	    Mn+3 	 0	  Mn
-Al	    Al+3 	 0	  Al		 26.9815
-Ba	    Ba+2 	 0	  Ba		 137.34
-Sr	    Sr+2 	 0	  Sr		 87.62
-Si	 H4SiO4		 0	SiO2	 	 28.0843
-Cl	    Cl-		 0	  Cl		 35.453
-C	   CO3-2	 2.0	HCO3		 12.0111
-C(+4)	   CO3-2	 2.0	HCO3
-C(-4)	   CH4		 0	 CH4
-Alkalinity CO3-2	 1.0	Ca0.5(CO3)0.5	  50.05
-S	   SO4-2	 0	 SO4		  32.064
-S(6)	   SO4-2	 0	 SO4
-S(-2)	     HS-	 1.0	   S
-N	    NO3- 	 0	   N		  14.0067
-N(+5)		NO3-	0	N
-N(+3)		NO2-	0	N
-N(0)	     N2		 0	   N
-N(-3)		NH4+	0	N		14.0067
-#Amm	   AmmH+	 0	AmmH		  17.031
-B	   H3BO3	 0	   B		  10.81
-P	    PO4-3	 2.0	   P		  30.9738
-F	      F-	 0	   F		  18.9984
-Li	     Li+	 0	  Li		   6.939
-Br	     Br-	 0	  Br		  79.904
-Zn	     Zn+2	 0	  Zn		  65.37
-Cd	     Cd+2	 0	  Cd		 112.4
-Pb	     Pb+2	 0	  Pb		 207.19
-Cu	     Cu+2	 0	  Cu		  63.546
-Cu(+2)	     Cu+2	 0	  Cu
-Cu(+1)	     Cu+1	 0	  Cu
-# redox-uncoupled gases
-Hdg	     Hdg	 0	 Hdg		   2.016 # H2 gas
-Oxg	     Oxg	 0	 Oxg		  32 # O2 gas
-Mtg	     Mtg	 0	 Mtg		  16.032 # CH4 gas
-Sg		H2Sg	 0.0	H2Sg		32.064 # H2S gas
-Ntg	     Ntg	 0	 Ntg		  28.0134 # N2 gas
-
+H           H+      -1  H               1.008
+H(0)        H2      0   H
+H(1)        H+      -1  H
+E           e-      1   0               0
+O           H2O     0   O               16
+O(0)        O2      0   O
+O(-2)       H2O     0   0
+Ca          Ca+2    0   Ca              40.08
+Mg          Mg+2    0   Mg              24.312
+Na          Na+     0   Na              22.9898
+K           K+      0   K               39.102
+Fe          Fe+2    0   Fe              55.847
+Fe(+2)      Fe+2    0   Fe
+Fe(+3)      Fe+3    -2  Fe
+Mn          Mn+2    0   Mn              54.938
+Mn(+2)      Mn+2    0   Mn
+Mn(+3)      Mn+3    0   Mn
+Al          Al+3    0   Al              26.9815
+Ba          Ba+2    0   Ba              137.34
+Sr          Sr+2    0   Sr              87.62
+Si          H4SiO4  0   SiO2            28.0843
+Cl          Cl-     0   Cl              35.453
+C           CO3-2   2   HCO3            12.0111
+C(+4)       CO3-2   2   HCO3
+C(-4)       CH4     0   CH4
+Alkalinity  CO3-2   1   Ca0.5(CO3)0.5   50.05
+S           SO4-2   0   SO4             32.064
+S(6)        SO4-2   0   SO4
+S(-2)       HS-     1   S
+N           NO3-    0   N               14.0067
+N(+5)       NO3-    0   N
+N(+3)       NO2-    0   N
+N(0)        N2      0   N
+N(-3)       NH4+    0   N               14.0067
+#Amm        AmmH+   0   AmmH            17.031
+B           H3BO3   0   B               10.81
+P           PO4-3   2   P               30.9738
+F           F-      0   F               18.9984
+Li          Li+     0   Li              6.939
+Br          Br-     0   Br              79.904
+Zn          Zn+2    0   Zn              65.37
+Cd          Cd+2    0   Cd              112.4
+Pb          Pb+2    0   Pb              207.19
+Cu          Cu+2    0   Cu              63.546
+Cu(+2)      Cu+2    0   Cu
+Cu(+1)      Cu+1    0   Cu
+#   redox-uncoupled gases
+Hdg         Hdg     0   Hdg             2.016   #   H2  gas
+Oxg         Oxg     0   Oxg             32      #   O2  gas
+Mtg         Mtg     0   Mtg             16.032  #   CH4 gas
+Sg          H2Sg    0   H2Sg            32.064  #   H2S gas
+Ntg         Ntg     0   Ntg             28.0134 #   N2  gas
+	
 SOLUTION_SPECIES
 H+ = H+
-	-gamma	9.0     0
-	-viscosity  9.35e-2  -8.31e-2  2.487e-2  4.49e-4  2.01e-2  1.570 # for viscosity parameters see ref. 4
-	-dw	9.31e-9  838  16.315  0  2.376  24.01  0
+	-gamma 9 0
+	-viscosity 9.35e-2 -8.31e-2 2.487e-2 4.49e-4 2.01e-2 1.57 # for viscosity parameters see ref. 4
+	-dw 9.31e-9 838 16.315 0 2.376 24.01 0
 #		Dw(25 C) dw_T  a      a2  visc   a3    a_v_dif
 # Dw(TK) = 9.31e-9 * exp(838 / TK - 838 / 298.15) * viscos_0_25 / viscos_0_tc
 # a = DH ion size, a2 = exponent, visc = viscosity exponent, a3(H+) = 24.01 = new dw calculation from A.D. 2024, a_v_dif = exponent in (viscos_0_tc / viscos)^a_v_dif
@@ -76,243 +80,243 @@ H+ = H+
 # If a_v_dif <> 0, Dw(TK) *= (viscos_0_tc / viscos)^a_v_dif in TRANSPORT.
 e- = e-
 H2O = H2O
-	-dw	2.299e-9  -254
+	-dw 2.299e-9 -254
 # H2O + 0.01e- = H2O-0.01; -log_k -9 # aids convergence
 Li+ = Li+
-	-gamma	6.0     0 # The apparent volume parameters are defined in ref. 1 & 2
-	-Vm	-0.419  -0.069  13.16  -2.78  0.416  0  0.296  -12.4  -2.74e-3  1.26 # ref. 2 and Ellis, 1968, J. Chem. Soc. A, 1138
-	-viscosity  0.162  -2.45e-2  3.73e-2  9.7e-4  8.1e-4  2.087 # < 10 M LiCl
-	-dw	1.03e-9  -14  4.03  0.8341  1.679
+	-gamma 6 0 # The apparent volume parameters are defined in ref. 1 & 2
+	-Vm -0.419 -0.069 13.16 -2.78 0.416 0 0.296 -12.4 -2.74e-3 1.26 # ref. 2 and Ellis, 1968, J. Chem. Soc. A, 1138
+	-viscosity 0.162 -2.45e-2 3.73e-2 9.7e-4 8.1e-4 2.087 # < 10 M LiCl
+	-dw 1.03e-9 -14 4.03 0.8341 1.679
 Na+ = Na+
-	-gamma	4.0     0.075
-	-gamma	4.08 0.082 # halite solubility
-	-Vm	2.28  -4.38  -4.1  -0.586  0.09  4  0.3  52  -3.33e-3  0.566
+	-gamma 4 0.075
+	-gamma 4.08 0.082 # halite solubility
+	-Vm 2.28 -4.38 -4.1 -0.586 0.09 4 0.3 52 -3.33e-3 0.566
 	# -Vm   2.28  -4.38  -4.1  -0.586  0.09  4  0.3  52  -3.33e-3  0.45 # for densities (rho) when I > 3.
-	-viscosity  0.1387  -8.66e-2  1.25e-2  1.45e-2  7.5e-3  1.062
-	-dw	1.33e-9  75  3.627  0  0.7037
+	-viscosity 0.1387 -8.66e-2 1.25e-2 1.45e-2 7.5e-3 1.062
+	-dw 1.33e-9 75 3.627 0 0.7037
 K+ = K+
-	-gamma	3.5     0.015
-	-Vm	3.322  -1.473  6.534  -2.712  9.06e-2  3.5  0  29.7  0  1
-	-viscosity  0.116  -0.191  1.52e-2  1.40e-2  2.59e-2  0.9028
-	-dw	1.96e-9  254  3.484  0  0.1964
+	-gamma 3.5 0.015
+	-Vm 3.322 -1.473 6.534 -2.712 9.06e-2 3.5 0 29.7 0 1
+	-viscosity 0.116 -0.191 1.52e-2 1.4e-2 2.59e-2 0.9028
+	-dw 1.96e-9 254 3.484 0 0.1964
 Mg+2 = Mg+2
-	-gamma	5.5     0.20
-	-Vm	-1.410  -8.6  11.13  -2.39  1.332  5.5  1.29  -32.9  -5.86e-3  1
-	-viscosity  0.426  0  0  1.66e-3  4.32e-3  2.461
-	-dw	0.705e-9  -4  5.569  0  1.047
+	-gamma 5.5 0.2
+	-Vm -1.41 -8.6 11.13 -2.39 1.332 5.5 1.29 -32.9 -5.86e-3 1
+	-viscosity 0.426 0 0 1.66e-3 4.32e-3 2.461
+	-dw 0.705e-9 -4 5.569 0 1.047
 Ca+2 = Ca+2
-	-gamma	5.0     0.1650
-	-Vm     -0.3456  -7.252  6.149  -2.479  1.239  5  1.60  -57.1  -6.12e-3  1
-	-viscosity  0.359  -0.158  4.2e-2  1.5e-3  8.04e-3  2.30 # ref. 4, CaCl2 < 6 M
-	-dw	0.792e-9  34  5.411  0  1.046
+	-gamma 5 0.165
+	-Vm -0.3456 -7.252 6.149 -2.479 1.239 5 1.6 -57.1 -6.12e-3 1
+	-viscosity 0.359 -0.158 4.2e-2 1.5e-3 8.04e-3 2.3 # ref. 4, CaCl2 < 6 M
+	-dw 0.792e-9 34 5.411 0 1.046
 Sr+2 = Sr+2
-	-gamma	5.260	0.121
-	-Vm	-1.57e-2  -10.15  10.18  -2.36  0.860  5.26  0.859  -27.0  -4.1e-3  1.97
-	-viscosity  0.472  -0.252  5.51e-3  3.67e-3  0  1.876
-	-dw	0.794e-9  160  0.680  0.767  1e-9  0.912
+	-gamma 5.26 0.121
+	-Vm -1.57e-2 -10.15 10.18 -2.36 0.86 5.26 0.859 -27 -4.1e-3 1.97
+	-viscosity 0.472 -0.252 5.51e-3 3.67e-3 0 1.876
+	-dw 0.794e-9 160 0.68 0.767 1e-9 0.912
 Ba+2 = Ba+2
-	-gamma	5.0  0
-	-gamma	4.0  0.153 # Barite solubility
-	-Vm	2.063  -10.06  1.9534  -2.36  0.4218  5  1.58  -12.03  -8.35e-3  1
-	-viscosity  0.338  -0.227  1.39e-2  3.07e-2  0  0.768
-	-dw	0.848e-9  174  10.53  0  3.0
+	-gamma 5 0
+	-gamma 4 0.153 # Barite solubility
+	-Vm 2.063 -10.06 1.9534 -2.36 0.4218 5 1.58 -12.03 -8.35e-3 1
+	-viscosity 0.338 -0.227 1.39e-2 3.07e-2 0 0.768
+	-dw 0.848e-9 174 10.53 0 3
 Fe+2 = Fe+2
-	-gamma  6.0	0
-	-Vm	-0.3255  -9.687  1.536  -2.379  0.3033  6  -4.21e-2  39.7  0  1
-	-dw	0.719e-9
+	-gamma 6 0
+	-Vm -0.3255 -9.687 1.536 -2.379 0.3033 6 -4.21e-2 39.7 0 1
+	-dw 0.719e-9
 Mn+2 = Mn+2
-	-gamma  6.0	0
-	-Vm	-1.10  -8.03  4.08  -2.45  1.4  6  8.07  0  -1.51e-2  0.118
-	-dw	0.688e-9
+	-gamma 6 0
+	-Vm -1.1 -8.03 4.08 -2.45 1.4 6 8.07 0 -1.51e-2 0.118
+	-dw 0.688e-9
 Al+3 = Al+3
-	-gamma  9.0	0
-	-Vm	-2.28  -17.1  10.9  -2.07  2.87  9  0  0  5.5e-3  1 # ref. 2 and Barta and Hepler, 1986, Can. J.C. 64, 353.
-	-dw	0.559e-9
+	-gamma 9 0
+	-Vm -2.28 -17.1 10.9 -2.07 2.87 9 0 0 5.5e-3 1 # ref. 2 and Barta and Hepler, 1986, Can. J.C. 64, 353
+	-dw 0.559e-9
 H4SiO4 = H4SiO4
-	-Vm	10.5  1.7  20  -2.7  0.1291 # supcrt + 2*H2O in a1
-	-dw	1.10e-9
+	-Vm 10.5 1.7 20 -2.7 0.1291 # supcrt  2*H2O in a1
+	-dw 1.1e-9
 Cl- = Cl-
-	-gamma	3.5     0.015
-	-gamma	3.63  0.017 # cf. pitzer.dat
-	-Vm	4.465  4.801  4.325  -2.847  1.748  0  -0.331  20.16  0  1
-	-viscosity  0  0  0  0  0  0  1 # the reference solute
-	-dw	2.033e-9  216  3.160  0.2071  0.7432
+	-gamma 3.5 0.015
+	-gamma 3.63 0.017 # cf. pitzer.dat
+	-Vm 4.465 4.801 4.325 -2.847 1.748 0 -0.331 20.16 0 1
+	-viscosity 0 0 0 0 0 0 1 # the reference solute
+	-dw 2.033e-9 216 3.16 0.2071 0.7432
 CO3-2 = CO3-2
-	-gamma	5.4	0
-	-Vm	6.09  -2.78  -0.405  -5.30  5.02  0  0.169  101  -1.38e-2  0.9316
-	-viscosity  -0.5  0.6521  5.44e-3  1.06e-3  -2.18e-2  1.208  -2.147
-	-dw	0.955e-9  -103  2.246  7.13e-2  0.3686
+	-gamma 5.4 0
+	-Vm 6.09 -2.78 -0.405 -5.3 5.02 0 0.169 101 -1.38e-2 0.9316
+	-viscosity -0.5 0.6521 5.44e-3 1.06e-3 -2.18e-2 1.208 -2.147
+	-dw 0.955e-9 -103 2.246 7.13e-2 0.3686
 SO4-2 = SO4-2
-	-gamma  5.0	-0.04
-	-Vm  -7.77  43.17  176  -51.45  3.794  0  42.99  -541  -0.145  0.45 # with analytical_expressions for log K of NaSO4-, KSO4- & MgSO4, 0 - 200 oC
-	-viscosity  -0.30  0.501  2.57e-3  0.195  3.14e-2  2.015  0.605
-	-dw	1.07e-9  -114  17  6.02e-2  4.94e-2
+	-gamma 5 -0.04
+	-Vm -7.77 43.17 176 -51.45 3.794 0 42.99 -541 -0.145 0.45 # with analytical_expressions for log K of NaSO4-, KSO4- & MgSO4, 0 - 200 oC
+	-viscosity -0.3 0.501 2.57e-3 0.195 3.14e-2 2.015 0.605
+	-dw 1.07e-9 -114 17 6.02e-2 4.94e-2
 NO3- = NO3-
-	-gamma	3.0	0
-	-Vm	6.32  6.78  0  -3.06  0.346  0  0.93  0  -0.012  1
-	-viscosity  8.37e-2  -0.458  1.54e-2  0.340  1.79e-2  5.02e-2  0.7381
-	-dw	1.90e-9  104  1.11
+	-gamma 3 0
+	-Vm 6.32 6.78 0 -3.06 0.346 0 0.93 0 -0.012 1
+	-viscosity 8.37e-2 -0.458 1.54e-2 0.34 1.79e-2 5.02e-2 0.7381
+	-dw 1.9e-9 104 1.11
 #AmmH+ = AmmH+
 #	-gamma	2.5	0
 #	-Vm	5.35  2.345  3.72  -2.88 1.55  2.5  -4.54  217  2.344e-2  0.569
 #	-viscosity  9.9e-2  -0.159  1.36e-2  6.51e-3  3.21e-2  0.972
 #	-dw	1.98e-9  178  3.747  0  1.220
 H3BO3 = H3BO3
-	-Vm 7.0643  8.8547  3.5844  -3.1451  -0.20  # supcrt
-	-dw	1.1e-9
+	-Vm 7.0643 8.8547 3.5844 -3.1451 -0.2 # supcrt
+	-dw 1.1e-9
 PO4-3 = PO4-3
-	-gamma  4.0	0
-	-Vm	1.24  -9.07  9.31  -2.4  5.61  0  0  0  -1.41e-2  1
-	-dw	0.612e-9
+	-gamma 4 0
+	-Vm 1.24 -9.07 9.31 -2.4 5.61 0 0 0 -1.41e-2 1
+	-dw 0.612e-9
 F- = F-
-	-gamma	3.5     0
-	-Vm	0.928  1.36  6.27  -2.84  1.84  0  0  -0.318  0  1
-	-viscosity  0  2.85e-2  1.35e-2  6.11e-2  4.38e-3  1.384  0.586
-	-dw	1.46e-9  -36  4.352
+	-gamma 3.5 0
+	-Vm 0.928 1.36 6.27 -2.84 1.84 0 0 -0.318 0 1
+	-viscosity 0 2.85e-2 1.35e-2 6.11e-2 4.38e-3 1.384 0.586
+	-dw 1.46e-9 -36 4.352
 Br- = Br-
-	-gamma  3.0	0
-	-Vm	6.72  2.85  4.21  -3.14  1.38  0  -9.56e-2  7.08  -1.56e-3  1
-	-viscosity  -1.15e-2  -5.75e-2  5.72e-2  1.46e-2  0.116  0.9295  0.820
-	-dw	2.01e-9  139  2.94  0  1.304
+	-gamma 3 0
+	-Vm 6.72 2.85 4.21 -3.14 1.38 0 -9.56e-2 7.08 -1.56e-3 1
+	-viscosity -1.15e-2 -5.75e-2 5.72e-2 1.46e-2 0.116 0.9295 0.82
+	-dw 2.01e-9 139 2.94 0 1.304
 Zn+2 = Zn+2
-	-gamma  5.0	0
-	-Vm	-1.96  -10.4  14.3  -2.35  1.46  5  -1.43  24  1.67e-2  1.11
-	-dw	0.715e-9
+	-gamma 5 0
+	-Vm -1.96 -10.4 14.3 -2.35 1.46 5 -1.43 24 1.67e-2 1.11
+	-dw 0.715e-9
 Cd+2 = Cd+2
-	-Vm	1.63  -10.7  1.01  -2.34  1.47  5  0  0  0  1
-	-dw	0.717e-9
+	-Vm 1.63 -10.7 1.01 -2.34 1.47 5 0 0 0 1
+	-dw 0.717e-9
 Pb+2 = Pb+2
-	-Vm	-0.0051  -7.7939  8.8134  -2.4568  1.0788 4.5 # supcrt
-	-dw	0.945e-9
+	-Vm -0.0051 -7.7939 8.8134 -2.4568 1.0788 4.5 # supcrt
+	-dw 0.945e-9
 Cu+2 = Cu+2
-	-gamma  6.0	0
-	-Vm	-1.13  -10.5  7.29  -2.35  1.61  6  9.78e-2  0  3.42e-3  1
-	-dw	0.733e-9
+	-gamma 6 0
+	-Vm -1.13 -10.5 7.29 -2.35 1.61 6 9.78e-2 0 3.42e-3 1
+	-dw 0.733e-9
 # redox-uncoupled gases
 Hdg = Hdg # H2
-	-Vm	6.52  0.78  0.12 # supcrt
-	-dw	5.13e-9
+	-Vm 6.52 0.78 0.12 # supcrt
+	-dw 5.13e-9
 Oxg = Oxg # O2
-	-Vm	5.7889  6.3536  3.2528  -3.0417  -0.3943 # supcrt
-	-dw	2.35e-9
+	-Vm 5.7889 6.3536 3.2528 -3.0417 -0.3943 # supcrt
+	-dw 2.35e-9
 Mtg = Mtg # CH4
-	-Vm	9.01  -1.11  0  -1.85  -1.50 # Hnedkovsky et al., 1996, JCT 28, 125
-	-dw	1.85e-9
+	-Vm 9.01 -1.11 0 -1.85 -1.5 # Hnedkovsky et al., 1996, JCT 28, 125
+	-dw 1.85e-9
 Ntg = Ntg # N2
-	-Vm 7 # Pray et al., 1952, IEC 44. 1146
-	-dw	1.96e-9  -90 # Cadogan et al. 2014, JCED 59, 519
+	-Vm 7 # Pray et al., 1952, IEC 44 1146
+	-dw 1.96e-9 -90 # Cadogan et al. 2014, JCED 59, 519
 H2Sg = H2Sg # H2S
-	-Vm	1.39  28.3  0  -7.22  -0.59 # Hnedkovsky et al., 1996, JCT 28, 125
-	-dw	2.1e-9
+	-Vm 1.39 28.3 0 -7.22 -0.59 # Hnedkovsky et al., 1996, JCT 28, 125
+	-dw 2.1e-9
 # aqueous species
 H2O = OH- + H+
-	-analytic  293.29227  0.1360833  -10576.913  -123.73158  0  -6.996455e-5
-	-gamma	3.5	0
-	-Vm	-9.66  28.5  80.0 -22.9 1.89 0 1.09 0 0 1
-	-viscosity  -1.02e-1  0.189  9.4e-3  -4e-5  0  3.281  -2.053 # < 5 M Li,Na,KOH
-	-dw	5.27e-9  478  0.8695
+	-analytic 293.29227 0.1360833 -10576.913 -123.73158 0 -6.996455e-5
+	-gamma 3.5 0
+	-Vm -9.66 28.5 80 -22.9 1.89 0 1.09 0 0 1
+	-viscosity -1.02e-1 0.189 9.4e-3 -4e-5 0 3.281 -2.053 # < 5 M Li,Na,KOH
+	-dw 5.27e-9 478 0.8695
 2 H2O = O2 + 4 H+ + 4 e-
-	-log_k  -86.08
+	-log_k -86.08
 	-delta_h 134.79 kcal
-	-Vm	5.7889  6.3536  3.2528  -3.0417  -0.3943 # supcrt
-	-dw	2.35e-9
+	-Vm 5.7889 6.3536 3.2528 -3.0417 -0.3943 # supcrt
+	-dw 2.35e-9
 2 H+ + 2 e- = H2
-	-log_k  -3.15
+	-log_k -3.15
 	-delta_h -1.759 kcal
-	-Vm	6.52  0.78  0.12 # supcrt
-	-dw	5.13e-9
+	-Vm 6.52 0.78 0.12 # supcrt
+	-dw 5.13e-9
 H+ + Cl- = HCl
-	-log_k  -0.5
-	-analytical_expression  0.334  -2.684e-3  1.015 # from Pitzer.dat, up to 15 M HCl, 0 - 50�C
-	-gamma  0  0.4256
-	-viscosity  0.921  -0.765  8.32e-3  8.25e-4  2.53e-3 4.223
+	-log_k -0.5
+	-analytical_expression 0.334 -2.684e-3 1.015 # from Pitzer.dat, up to 15 M HCl, 0 - 50�C
+	-gamma 0 0.4256
+	-viscosity 0.921 -0.765 8.32e-3 8.25e-4 2.53e-3 4.223
 CO3-2 + H+ = HCO3-
-	-log_k  10.329;  -delta_h  -3.561 kcal
-	-analytic  107.8871  0.03252849  -5151.79  -38.92561  563713.9
-	-gamma  5.4  0
-	-Vm	10.26  -2.92  -12.58  -0.241  2.23  0  -5.49  320  2.83e-2  1.144
-	-viscosity  -0.6  1.366  -1.216e-2  0e-2  3.139e-2  -1.135  1.253
-	-dw	1.18e-9  -190  11.386
+	-log_k 10.329;  -delta_h -3.561 kcal
+	-analytic 107.8871 0.03252849 -5151.79 -38.92561 563713.9
+	-gamma 5.4 0
+	-Vm 10.26 -2.92 -12.58 -0.241 2.23 0 -5.49 320 2.83e-2 1.144
+	-viscosity -0.6 1.366 -1.216e-2 0e-2 3.139e-2 -1.135 1.253
+	-dw 1.18e-9 -190 11.386
 CO3-2 + 2 H+ = CO2 + H2O
-	-log_k  16.681
+	-log_k 16.681
 	-delta_h -5.738 kcal
-	-analytic  464.1965  0.09344813  -26986.16  -165.75951  2248628.9
-	-Vm	7.29  0.92  2.07  -1.23  -1.60 # McBride et al. 2015, JCED 60, 171
-	-gamma  0 0.066 # Rumpf et al. 1994, J. Sol. Chem. 23, 431
-	-dw	1.92e-9  -120 # TK dependence from Cadogan et al. 2014, , JCED 59, 519
-2CO2 = (CO2)2 # activity correction for CO2 solubility at high P, T
-	-log_k  -1.8
-	-analytical_expression  8.68  -0.0103  -2190
-	-Vm	14.58  1.84  4.14  -2.46  -3.20
-	-dw	1.92e-9  -120 # TK dependence from Cadogan et al. 2014, , JCED 59, 519
+	-analytic 464.1965 0.09344813 -26986.16 -165.75951 2248628.9
+	-Vm 7.29 0.92 2.07 -1.23 -1.6 # McBride et al. 2015, JCED 60, 171
+	-gamma 0 0.066 # Rumpf et al. 1994, J. Sol. Chem. 23, 431
+	-dw 1.92e-9 -120 # TK dependence from Cadogan et al. 2014, , JCED 59, 519
+2 CO2 = (CO2)2 # activity correction for CO2 solubility at high P, T
+	-log_k -1.8
+	-analytical_expression 8.68 -0.0103 -2190
+	-Vm 14.58 1.84 4.14 -2.46 -3.2
+	-dw 1.92e-9 -120 # TK dependence from Cadogan et al. 2014, , JCED 59, 519
 CO3-2 + 10 H+ + 8 e- = CH4 + 3 H2O
-	-log_k  41.071
+	-log_k 41.071
 	-delta_h -61.039 kcal
-	-Vm	9.01  -1.11  0  -1.85  -1.50 # Hnedkovsky et al., 1996, JCT 28, 125
-	-dw	1.85e-9
+	-Vm 9.01 -1.11 0 -1.85 -1.5 # Hnedkovsky et al., 1996, JCT 28, 125
+	-dw 1.85e-9
 SO4-2 + H+ = HSO4-
-	-log_k	1.988;  -delta_h 3.85	kcal
-	-analytic  -56.889  0.006473  2307.9  19.8858
-	-Vm	8.2 9.2590  2.1108  -3.1618 1.1748  0 -0.3 15 0 1
-	-viscosity  0.5  -6.97e-2  6.07e-2  1e-5  -0.1333  0.4865  0.7987
-	-dw	1.22e-9  1000  15.0  2.861
+	-log_k 1.988;  -delta_h 3.85 kcal
+	-analytic -56.889 0.006473 2307.9 19.8858
+	-Vm 8.2 9.259 2.1108 -3.1618 1.1748 0 -0.3 15 0 1
+	-viscosity 0.5 -6.97e-2 6.07e-2 1e-5 -0.1333 0.4865 0.7987
+	-dw 1.22e-9 1000 15 2.861
 HS- = S-2 + H+
-	-log_k  -12.918
-	-delta_h 12.1   kcal
-	-gamma  5.0	0
-	-dw	0.731e-9
+	-log_k -12.918
+	-delta_h 12.1 kcal
+	-gamma 5 0
+	-dw 0.731e-9
 SO4-2 + 9 H+ + 8 e- = HS- + 4 H2O
-	-log_k  33.65
-	-delta_h -60.140 kcal
-	-gamma  3.5	0
-	-Vm	5.0119  4.9799  3.4765  -2.9849  1.4410 # supcrt
-	-dw	1.73e-9
+	-log_k 33.65
+	-delta_h -60.14 kcal
+	-gamma 3.5 0
+	-Vm 5.0119 4.9799 3.4765 -2.9849 1.441 # supcrt
+	-dw 1.73e-9
 HS- + H+ = H2S
-	-log_k  6.994; -delta_h  -5.30 kcal
-	-analytical  -11.17  0.02386  3279.0
-	-Vm	1.39  28.3  0  -7.22  -0.59 # Hnedkovsky et al., 1996, JCT 28, 125
-	-dw	2.1e-9
-2H2S = (H2S)2 # activity correction for H2S solubility at high P, T
-	-analytical_expression   10.227  -0.01384  -2200
-	-Vm	36.41  -71.95  0  0  2.58
-	-dw	2.1e-9
+	-log_k 6.994; -delta_h -5.3 kcal
+	-analytical -11.17 0.02386 3279
+	-Vm 1.39 28.3 0 -7.22 -0.59 # Hnedkovsky et al., 1996, JCT 28, 125
+	-dw 2.1e-9
+2 H2S = (H2S)2 # activity correction for H2S solubility at high P, T
+	-analytical_expression 10.227 -0.01384 -2200
+	-Vm 36.41 -71.95 0 0 2.58
+	-dw 2.1e-9
 H2Sg = HSg- + H+
-	-log_k  -6.994; -delta_h  5.30 kcal
-	-analytical_expression  11.17  -0.02386  -3279.0
-	-gamma  3.5	0
-	-Vm	5.0119  4.9799  3.4765  -2.9849  1.4410 # supcrt
-	-dw	1.73e-9
-2H2Sg = (H2Sg)2 # activity correction for H2S solubility at high P, T
-	-analytical_expression   10.227  -0.01384  -2200
-	-Vm	36.41  -71.95  0  0  2.58
-	-dw	2.1e-9
+	-log_k -6.994; -delta_h 5.3 kcal
+	-analytical_expression 11.17 -0.02386 -3279
+	-gamma 3.5 0
+	-Vm 5.0119 4.9799 3.4765 -2.9849 1.441 # supcrt
+	-dw 1.73e-9
+2 H2Sg = (H2Sg)2 # activity correction for H2S solubility at high P, T
+	-analytical_expression 10.227 -0.01384 -2200
+	-Vm 36.41 -71.95 0 0 2.58
+	-dw 2.1e-9
 NO3- + 2 H+ + 2 e- = NO2- + H2O
-	-log_k  28.570
-	-delta_h -43.760 kcal
-	-gamma  3.0	0
-	-Vm	5.5864  5.8590  3.4472  -3.0212  1.1847 # supcrt
-	-dw	1.91e-9
+	-log_k 28.57
+	-delta_h -43.76 kcal
+	-gamma 3 0
+	-Vm 5.5864 5.859 3.4472 -3.0212 1.1847 # supcrt
+	-dw 1.91e-9
 2 NO3- + 12 H+ + 10 e- = N2 + 6 H2O
-	-log_k  207.08
-	-delta_h -312.130 kcal
-	-Vm	7 # Pray et al., 1952, IEC 44. 1146
-	-dw	1.96e-9  -90 # Cadogan et al. 2014, JCED 59, 519
+	-log_k 207.08
+	-delta_h -312.13 kcal
+	-Vm 7 # Pray et al., 1952, IEC 44 1146
+	-dw 1.96e-9 -90 # Cadogan et al. 2014, JCED 59, 519
 NO3- + 10 H+ + 8 e- = NH4+ + 3 H2O
-	-log_k	119.077
-	-delta_h -187.055	kcal	
-	-gamma	2.5	0
-	-Vm	5.35  2.345  3.72  -2.88 1.55  2.5  -4.54  217  2.344e-2  0.569
-	-viscosity  9.9e-2  -0.159  1.36e-2  6.51e-3  3.21e-2  0.972
-	-dw	1.98e-9  178  3.747  0  1.220
+	-log_k 119.077
+	-delta_h -187.055 kcal
+	-gamma 2.5 0
+	-Vm 5.35 2.345 3.72 -2.88 1.55 2.5 -4.54 217 2.344e-2 0.569
+	-viscosity 9.9e-2 -0.159 1.36e-2 6.51e-3 3.21e-2 0.972
+	-dw 1.98e-9 178 3.747 0 1.22
 
 #AmmH+ = Amm + H+
 NH4+ = NH3 + H+
-	-log_k  -9.252
-	-delta_h 12.48  kcal
-	-analytic  0.6322  -0.001225  -2835.76
-	-Vm	6.69  2.8  3.58  -2.88  1.43
-	-viscosity  0.08  0  0  7.82e-3  -0.134  -0.986
-	-dw	2.28e-9
+	-log_k -9.252
+	-delta_h 12.48 kcal
+	-analytic 0.6322 -0.001225 -2835.76
+	-Vm 6.69 2.8 3.58 -2.88 1.43
+	-viscosity 0.08 0 0 7.82e-3 -0.134 -0.986
+	-dw 2.28e-9
 #NO3- + 10 H+ + 8 e- = AmmH+ + 3 H2O
 #	  -log_k  119.077
 #	  -delta_h -187.055	  kcal
@@ -320,351 +324,351 @@ NH4+ = NH3 + H+
 #	  -Vm	4.837  2.345  5.522  -2.88 1.096  3  -1.456  75.0  7.17e-3  1
 #AmmH+ + SO4-2 = AmmHSO4-
 NH4+ + SO4-2 = NH4SO4-
-	-gamma	6.54	-0.08
-	-log_k	1.106;	-delta_h  4.30 kcal
-	-Vm	-3.23  0  -68.42  0  -14.27  0  68.51  0  -0.4099  0.2339
-	-viscosity  0.24  0  0  3.3e-3  -0.10  0.528  0.748
-	-dw	1.35e-9  500  12.50  3.0  -1
+	-gamma 6.54 -0.08
+	-log_k 1.106;	-delta_h 4.3 kcal
+	-Vm -3.23 0 -68.42 0 -14.27 0 68.51 0 -0.4099 0.2339
+	-viscosity 0.24 0 0 3.3e-3 -0.1 0.528 0.748
+	-dw 1.35e-9 500 12.5 3 -1
 H3BO3 = H2BO3- + H+
-	-log_k  -9.24
-	-delta_h 3.224  kcal
+	-log_k -9.24
+	-delta_h 3.224 kcal
 H3BO3 + F- = BF(OH)3-
-	-log_k  -0.4
-	-delta_h 1.850  kcal
+	-log_k -0.4
+	-delta_h 1.85 kcal
 H3BO3 + 2 F- + H+ = BF2(OH)2- + H2O
-	-log_k  7.63
-	-delta_h 1.618  kcal
+	-log_k 7.63
+	-delta_h 1.618 kcal
 H3BO3 + 2 H+ + 3 F- = BF3OH- + 2 H2O
-	-log_k  13.67
+	-log_k 13.67
 	-delta_h -1.614 kcal
 H3BO3 + 3 H+ + 4 F- = BF4- + 3 H2O
-	-log_k  20.28
+	-log_k 20.28
 	-delta_h -1.846 kcal
 PO4-3 + H+ = HPO4-2
-	-log_k  12.346
-	-delta_h -3.530 kcal
-	-gamma  5.0	0
-	-dw	0.69e-9
-	-Vm	3.52  1.09  8.39  -2.82  3.34  0  0  0  0  1
+	-log_k 12.346
+	-delta_h -3.53 kcal
+	-gamma 5 0
+	-dw 0.69e-9
+	-Vm 3.52 1.09 8.39 -2.82 3.34 0 0 0 0 1
 PO4-3 + 2 H+ = H2PO4-
-	-log_k  19.553
-	-delta_h -4.520 kcal
-	-gamma  5.4	0
-	-Vm	5.58  8.06  12.2  -3.11  1.3  0  0  0  1.62e-2  1
-	-dw	0.846e-9
-PO4-3 + 3H+ = H3PO4
-	log_k   21.721 # log_k and delta_h from minteq.v4.dat, NIST46.3
-	delta_h -10.1   kJ
-	-Vm	7.47  12.4  6.29  -3.29  0
+	-log_k 19.553
+	-delta_h -4.52 kcal
+	-gamma 5.4 0
+	-Vm 5.58 8.06 12.2 -3.11 1.3 0 0 0 1.62e-2 1
+	-dw 0.846e-9
+PO4-3 + 3 H+ = H3PO4
+	log_k 21.721 # log_k and delta_h from minteq.v4.dat, NIST46.3
+	delta_h -10.1 kJ
+	-Vm 7.47 12.4 6.29 -3.29 0
 H+ + F- = HF
-	-log_k  3.18
-	-delta_h 3.18   kcal
-	-analytic  -2.033  0.012645  429.01
-	-Vm	3.4753  .7042  5.4732  -2.8081  -.0007 # supcrt
+	-log_k 3.18
+	-delta_h 3.18 kcal
+	-analytic -2.033 0.012645 429.01
+	-Vm 3.4753 .7042 5.4732 -2.8081 -.0007 # supcrt
 H+ + 2 F- = HF2-
-	-log_k  3.76
-	-delta_h 4.550  kcal
-	-Vm	5.2263  4.9797  3.7928  -2.9849  1.2934 # supcrt
+	-log_k 3.76
+	-delta_h 4.55 kcal
+	-Vm 5.2263 4.9797 3.7928 -2.9849 1.2934 # supcrt
 Ca+2 + H2O = CaOH+ + H+
-	-log_k  -12.78
+	-log_k -12.78
 Ca+2 + CO3-2 = CaCO3
-	-log_k  3.224; -delta_h  3.545 kcal
-	-analytic  -1228.732  -0.299440  35512.75  485.818
-	-dw 4.46e-10    # complexes: calc'd with the Pikal formula
-	-Vm	-.2430  -8.3748  9.0417  -2.4328  -.0300 # supcrt
+	-log_k 3.224; -delta_h 3.545 kcal
+	-analytic -1228.732 -0.29944 35512.75 485.818
+	-dw 4.46e-10 # complexes: calc'd with the Pikal formula
+	-Vm -.243 -8.3748 9.0417 -2.4328 -.03 # supcrt
 Ca+2 + CO3-2 + H+ = CaHCO3+
-	-log_k  10.91; -delta_h 4.38 kcal
-	-analytic  -6.009  3.377e-2  2044
-	-gamma  6.0	0
-	-Vm	30.19  .010  5.75  -2.78  .308 5.4
-	-dw	5.06e-10
+	-log_k 10.91; -delta_h 4.38 kcal
+	-analytic -6.009 3.377e-2 2044
+	-gamma 6 0
+	-Vm 30.19 .01 5.75 -2.78 .308 5.4
+	-dw 5.06e-10
 Ca+2 + SO4-2 = CaSO4
-	-log_k  2.25
-	-delta_h 1.325  kcal
+	-log_k 2.25
+	-delta_h 1.325 kcal
 	-dw 4.71e-10
-	-Vm	2.7910  -.9666  6.1300  -2.7390  -.0010 # supcrt
+	-Vm 2.791 -.9666 6.13 -2.739 -.001 # supcrt
 Ca+2 + HSO4- = CaHSO4+
-	-log_k  1.08
+	-log_k 1.08
 Ca+2 + PO4-3 = CaPO4-
-	-log_k  6.459
-	-delta_h 3.10   kcal
-	-gamma  5.4  0.0
+	-log_k 6.459
+	-delta_h 3.1 kcal
+	-gamma 5.4 0
 Ca+2 + HPO4-2 = CaHPO4
-	-log_k  2.739
+	-log_k 2.739
 	-delta_h 3.3 kcal
 Ca+2 + H2PO4- = CaH2PO4+
-	-log_k  1.408
+	-log_k 1.408
 	-delta_h 3.4 kcal
-	-gamma  5.4  0.0
+	-gamma 5.4 0
 # Ca+2 + F- = CaF+
 	# -log_k	0.94
 	# -delta_h 4.120	kcal
 	# -gamma	5.5  0.0
 	# -Vm   .9846  -5.3773  7.8635  -2.5567  .6911 5.5 # supcrt
 Mg+2 + H2O = MgOH+ + H+
-	-log_k  -11.44
+	-log_k -11.44
 	-delta_h 15.952 kcal
-	-gamma  6.5	0
+	-gamma 6.5 0
 Mg+2 + CO3-2 = MgCO3
-	-log_k  2.98
-	-delta_h 2.713  kcal
-	-analytic  0.9910  0.00667
-	-Vm	-0.5837  -9.2067  9.3687  -2.3984  -.0300 # supcrt
-	-dw	4.21e-10
+	-log_k 2.98
+	-delta_h 2.713 kcal
+	-analytic 0.991 0.00667
+	-Vm -0.5837 -9.2067 9.3687 -2.3984 -.03 # supcrt
+	-dw 4.21e-10
 Mg+2 + H+ + CO3-2 = MgHCO3+
-	-log_k  11.399
+	-log_k 11.399
 	-delta_h -2.771 kcal
-	-analytic  48.6721  0.03252849  -2614.335  -18.00263  563713.9
-	-gamma  4.0	0
-	-Vm	2.7171  -1.1469  6.2008  -2.7316  .5985 4 # supcrt
-	-dw	4.78e-10
+	-analytic 48.6721 0.03252849 -2614.335 -18.00263 563713.9
+	-gamma 4 0
+	-Vm 2.7171 -1.1469 6.2008 -2.7316 .5985 4 # supcrt
+	-dw 4.78e-10
 Mg+2 + SO4-2 = MgSO4
-	-gamma	0  0.20
-	-log_k	2.42; -delta_h  19.0 kJ
-	-analytical_expression  0  9.64e-3  -136 # mean salt gamma from Pitzer.dat and epsomite/hexahydrite/kieserite solubilities, 0 - 200 oC
-	-Vm	8.65  -10.21  29.58  -18.60  1.061
-	-viscosity  0.318  -5.4e-4  -3.42e-2  0.708  3.70e-3  0.696
-	-dw	4.45e-10
+	-gamma 0 0.2
+	-log_k 2.42; -delta_h 19 kJ
+	-analytical_expression 0 9.64e-3 -136 # mean salt gamma from Pitzer.dat and epsomite/hexahydrite/kieserite solubilities, 0 - 200 oC
+	-Vm 8.65 -10.21 29.58 -18.6 1.061
+	-viscosity 0.318 -5.4e-4 -3.42e-2 0.708 3.7e-3 0.696
+	-dw 4.45e-10
 SO4-2 + MgSO4 = Mg(SO4)2-2
-	-gamma  7  0.047
-	-log_k  0.52; -delta_h  -13.6 kJ
-	-analytical_expression  0  -1.51e-3  0  0  8.604e4 # mean salt gamma from Pitzer.dat and epsomite/hexahydrite/kieserite solubilities, 0 - 200 oC
-	-Vm	-8.14  -62.20  -15.96  3.29  -3.01  0  150  0  0.153  3.79e-2
-	-viscosity  -0.169  5e-4  -5.69e-2  0.110  2.03e-3  2.027  -1e-3
-	-dw	0.845e-9  -200  8.0  0  0.965
+	-gamma 7 0.047
+	-log_k 0.52; -delta_h -13.6 kJ
+	-analytical_expression 0 -1.51e-3 0 0 8.604e4 # mean salt gamma from Pitzer.dat and epsomite/hexahydrite/kieserite solubilities, 0 - 200 oC
+	-Vm -8.14 -62.2 -15.96 3.29 -3.01 0 150 0 0.153 3.79e-2
+	-viscosity -0.169 5e-4 -5.69e-2 0.11 2.03e-3 2.027 -1e-3
+	-dw 0.845e-9 -200 8 0 0.965
 Mg+2 + PO4-3 = MgPO4-
-	-log_k  6.589
-	-delta_h 3.10   kcal
-	-gamma  5.4	0
+	-log_k 6.589
+	-delta_h 3.1 kcal
+	-gamma 5.4 0
 Mg+2 + HPO4-2 = MgHPO4
-	-log_k  2.87
+	-log_k 2.87
 	-delta_h 3.3 kcal
 Mg+2 + H2PO4- = MgH2PO4+
-	-log_k  1.513
+	-log_k 1.513
 	-delta_h 3.4 kcal
-	-gamma  5.4	0
+	-gamma 5.4 0
 Mg+2 + F- = MgF+
-	-log_k  1.82
-	-delta_h 3.20   kcal
-	-gamma  4.5	0
-	-Vm	.6494  -6.1958  8.1852  -2.5229  .9706 4.5 # supcrt
+	-log_k 1.82
+	-delta_h 3.2 kcal
+	-gamma 4.5 0
+	-Vm .6494 -6.1958 8.1852 -2.5229 .9706 4.5 # supcrt
 Na+ + OH- = NaOH
-	-log_k  -10 # remove this complex
+	-log_k -10 # remove this complex
 Na+ + HCO3- = NaHCO3
-	-log_k  -0.06; -delta_h  21 kJ
-	-gamma	0  0.2
-	-Vm	7.95  0  0  0  0.609
-	-viscosity  -4e-2  -2.717  1.67e-5
-	-dw	6.73e-10
+	-log_k -0.06; -delta_h 21 kJ
+	-gamma 0 0.2
+	-Vm 7.95 0 0 0 0.609
+	-viscosity -4e-2 -2.717 1.67e-5
+	-dw 6.73e-10
 Na+ + SO4-2 = NaSO4-
-	-gamma 5.5  0
-	-log_k	0.6; -delta_h -14.4 kJ
-	-analytical_expression  255.903  0.10057  0  -1.11138e2  -8.5983e5 # mirabilite/thenardite solubilities, 0 - 200 oC
-	-Vm	1.99  -10.78  21.88  -12.70  1.601  5  32.38  501  1.565e-2  0.2325
-	-viscosity  0.20  -5.93e-2  -4.0e-4  8.46e-3  1.78e-3  2.308  -0.208
-	-dw	1.13e-9  -23  8.50  0.392  0.521
+	-gamma 5.5 0
+	-log_k 0.6; -delta_h -14.4 kJ
+	-analytical_expression 255.903 0.10057 0 -1.11138e2 -8.5983e5 # mirabilite/thenardite solubilities, 0 - 200 oC
+	-Vm 1.99 -10.78 21.88 -12.7 1.601 5 32.38 501 1.565e-2 0.2325
+	-viscosity 0.2 -5.93e-2 -4e-4 8.46e-3 1.78e-3 2.308 -0.208
+	-dw 1.13e-9 -23 8.5 0.392 0.521
 Na+ + HPO4-2 = NaHPO4-
-	-log_k  0.29
-	-gamma  5.4	0
-	-Vm	5.2  8.1  13  -3  0.9  0  0  1.62e-2  1
+	-log_k 0.29
+	-gamma 5.4 0
+	-Vm 5.2 8.1 13 -3 0.9 0 0 1.62e-2 1
 Na+ + F- = NaF
-	-log_k  -0.24
-	-Vm	2.7483  -1.0708  6.1709  -2.7347  -.030 # supcrt
+	-log_k -0.24
+	-Vm 2.7483 -1.0708 6.1709 -2.7347 -.03 # supcrt
 K+ + HCO3- = KHCO3
-	-log_k  -0.35;  -delta_h  12 kJ
-	-gamma	0  9.4e-3
-	-Vm	9.48  0  0  0  -0.542
-	-viscosity  0.7  -1.289  9e-2
+	-log_k -0.35;  -delta_h 12 kJ
+	-gamma 0 9.4e-3
+	-Vm 9.48 0 0 0 -0.542
+	-viscosity 0.7 -1.289 9e-2
 K+ + SO4-2 = KSO4-
-	-gamma	5.4  0.19
-	-log_k	0.6; -delta_h -10.4 kJ
-	-analytical_expression  -3.0246  9.986e-3  0  0   1.093e5 # arcanite solubility, 0 - 200 oC
-	-Vm	13.48  -18.03  61.74  -19.60  2.046  5.4  -17.32  0  0.1522  1.919
-	-viscosity  -1.0  1.06  1e-4  -0.464  3.78e-2  0.539  -0.690
-	-dw	0.90e-9  63  8.48  0  1.80
+	-gamma 5.4 0.19
+	-log_k 0.6; -delta_h -10.4 kJ
+	-analytical_expression -3.0246 9.986e-3 0 0 1.093e5 # arcanite solubility, 0 - 200 oC
+	-Vm 13.48 -18.03 61.74 -19.6 2.046 5.4 -17.32 0 0.1522 1.919
+	-viscosity -1 1.06 1e-4 -0.464 3.78e-2 0.539 -0.69
+	-dw 0.9e-9 63 8.48 0 1.8
 K+ + HPO4-2 = KHPO4-
-	-log_k  0.29
-	-gamma  5.4	0
-	-Vm	5.4  8.1  19  -3.1  0.7  0  0  0  1.62e-2  1
+	-log_k 0.29
+	-gamma 5.4 0
+	-Vm 5.4 8.1 19 -3.1 0.7 0 0 0 1.62e-2 1
 Fe+2 + H2O = FeOH+ + H+
-	-log_k  -9.5
-	-delta_h 13.20  kcal
-	-gamma  5.0	0
-Fe+2 + 3H2O = Fe(OH)3- + 3H+
-	-log_k -31.0
+	-log_k -9.5
+	-delta_h 13.2 kcal
+	-gamma 5 0
+Fe+2 + 3 H2O = Fe(OH)3- + 3 H+
+	-log_k -31
 	-delta_h 30.3 kcal
-	-gamma  5.0 0
+	-gamma 5 0
 Fe+2 + Cl- = FeCl+
-	-log_k  0.14
+	-log_k 0.14
 Fe+2 + CO3-2 = FeCO3
-	-log_k  4.38
+	-log_k 4.38
 Fe+2 + HCO3- = FeHCO3+
-	-log_k  2.0
+	-log_k 2
 Fe+2 + SO4-2 = FeSO4
-	-log_k  2.25
-	-delta_h 3.230  kcal
-	-Vm	-13  0  123
+	-log_k 2.25
+	-delta_h 3.23 kcal
+	-Vm -13 0 123
 Fe+2 + HSO4- = FeHSO4+
-	-log_k  1.08
-Fe+2 + 2HS- = Fe(HS)2
-	-log_k  8.95
-Fe+2 + 3HS- = Fe(HS)3-
-	-log_k  10.987
+	-log_k 1.08
+Fe+2 + 2 HS- = Fe(HS)2
+	-log_k 8.95
+Fe+2 + 3 HS- = Fe(HS)3-
+	-log_k 10.987
 Fe+2 + HPO4-2 = FeHPO4
-	-log_k  3.6
+	-log_k 3.6
 Fe+2 + H2PO4- = FeH2PO4+
-	-log_k  2.7
-	-gamma  5.4	0
+	-log_k 2.7
+	-gamma 5.4 0
 Fe+2 + F- = FeF+
-	-log_k  1.0
+	-log_k 1
 Fe+2 = Fe+3 + e-
-	-log_k  -13.02
-	-delta_h 9.680  kcal
-	-gamma  9.0	0
+	-log_k -13.02
+	-delta_h 9.68 kcal
+	-gamma 9 0
 Fe+3 + H2O = FeOH+2 + H+
-	-log_k  -2.19
-	-delta_h 10.4   kcal
-	-gamma  5.0	0
+	-log_k -2.19
+	-delta_h 10.4 kcal
+	-gamma 5 0
 Fe+3 + 2 H2O = Fe(OH)2+ + 2 H+
-	-log_k  -5.67
-	-delta_h 17.1   kcal
-	-gamma  5.4	0
+	-log_k -5.67
+	-delta_h 17.1 kcal
+	-gamma 5.4 0
 Fe+3 + 3 H2O = Fe(OH)3 + 3 H+
-	-log_k  -12.56
-	-delta_h 24.8   kcal
+	-log_k -12.56
+	-delta_h 24.8 kcal
 Fe+3 + 4 H2O = Fe(OH)4- + 4 H+
-	-log_k  -21.6
-	-delta_h 31.9   kcal
-	-gamma  5.4	0
-Fe+2 + 2H2O = Fe(OH)2 + 2H+
-	-log_k  -20.57
+	-log_k -21.6
+	-delta_h 31.9 kcal
+	-gamma 5.4 0
+Fe+2 + 2 H2O = Fe(OH)2 + 2 H+
+	-log_k -20.57
 	-delta_h 28.565 kcal
 2 Fe+3 + 2 H2O = Fe2(OH)2+4 + 2 H+
-	-log_k  -2.95
-	-delta_h 13.5   kcal
+	-log_k -2.95
+	-delta_h 13.5 kcal
 3 Fe+3 + 4 H2O = Fe3(OH)4+5 + 4 H+
-	-log_k  -6.3
-	-delta_h 14.3   kcal
+	-log_k -6.3
+	-delta_h 14.3 kcal
 Fe+3 + Cl- = FeCl+2
-	-log_k  1.48
-	-delta_h 5.6    kcal
-	-gamma  5.0	0
+	-log_k 1.48
+	-delta_h 5.6 kcal
+	-gamma 5 0
 Fe+3 + 2 Cl- = FeCl2+
-	-log_k  2.13
-	-gamma  5.0	0
+	-log_k 2.13
+	-gamma 5 0
 Fe+3 + 3 Cl- = FeCl3
-	-log_k  1.13
+	-log_k 1.13
 Fe+3 + SO4-2 = FeSO4+
-	-log_k  4.04
-	-delta_h 3.91   kcal
-	-gamma  5.0	0
+	-log_k 4.04
+	-delta_h 3.91 kcal
+	-gamma 5 0
 Fe+3 + HSO4- = FeHSO4+2
-	-log_k  2.48
+	-log_k 2.48
 Fe+3 + 2 SO4-2 = Fe(SO4)2-
-	-log_k  5.38
-	-delta_h 4.60   kcal
+	-log_k 5.38
+	-delta_h 4.6 kcal
 Fe+3 + HPO4-2 = FeHPO4+
-	-log_k  5.43
-	-delta_h 5.76   kcal
-	-gamma  5.0	0
+	-log_k 5.43
+	-delta_h 5.76 kcal
+	-gamma 5 0
 Fe+3 + H2PO4- = FeH2PO4+2
-	-log_k  5.43
-	-gamma  5.4	0
+	-log_k 5.43
+	-gamma 5.4 0
 Fe+3 + F- = FeF+2
-	-log_k  6.2
-	-delta_h 2.7    kcal
-	-gamma  5.0	0
+	-log_k 6.2
+	-delta_h 2.7 kcal
+	-gamma 5 0
 Fe+3 + 2 F- = FeF2+
-	-log_k  10.8
-	-delta_h 4.8    kcal
-	-gamma  5.0	0
+	-log_k 10.8
+	-delta_h 4.8 kcal
+	-gamma 5 0
 Fe+3 + 3 F- = FeF3
-	-log_k  14.0
-	-delta_h 5.4    kcal
+	-log_k 14
+	-delta_h 5.4 kcal
 Mn+2 + H2O = MnOH+ + H+
-	-log_k  -10.59
-	-delta_h 14.40  kcal
-	-gamma  5.0	0
-Mn+2 + 3H2O = Mn(OH)3- + 3H+
-	-log_k  -34.8
-	-gamma  5.0	0
+	-log_k -10.59
+	-delta_h 14.4 kcal
+	-gamma 5 0
+Mn+2 + 3 H2O = Mn(OH)3- + 3 H+
+	-log_k -34.8
+	-gamma 5 0
 Mn+2 + Cl- = MnCl+
-	-log_k  0.61
-	-gamma  5.0	0
-	-Vm	7.25  -1.08  -25.8  -2.73  3.99  5  0  0  0  1
+	-log_k 0.61
+	-gamma 5 0
+	-Vm 7.25 -1.08 -25.8 -2.73 3.99 5 0 0 0 1
 Mn+2 + 2 Cl- = MnCl2
-	-log_k  0.25
-	-Vm	1e-5  0  144
+	-log_k 0.25
+	-Vm 1e-5 0 144
 Mn+2 + 3 Cl- = MnCl3-
-	-log_k  -0.31
-	-gamma  5.0	0
-	-Vm	11.8  0  0  0  2.4  0  0  0  3.6e-2  1
+	-log_k -0.31
+	-gamma 5 0
+	-Vm 11.8 0 0 0 2.4 0 0 0 3.6e-2 1
 Mn+2 + CO3-2 = MnCO3
-	-log_k  4.9
+	-log_k 4.9
 Mn+2 + HCO3- = MnHCO3+
-	-log_k  1.95
-	-gamma  5.0	0
+	-log_k 1.95
+	-gamma 5 0
 Mn+2 + SO4-2 = MnSO4
-	-log_k  2.25
-	-delta_h 3.370  kcal
-	-Vm	-1.31  -1.83  62.3  -2.7
+	-log_k 2.25
+	-delta_h 3.37 kcal
+	-Vm -1.31 -1.83 62.3 -2.7
 Mn+2 + 2 NO3- = Mn(NO3)2
-	-log_k  0.6
+	-log_k 0.6
 	-delta_h -0.396 kcal
-	-Vm	6.16  0  29.4  0  0.9
+	-Vm 6.16 0 29.4 0 0.9
 Mn+2 + F- = MnF+
-	-log_k  0.84
-	-gamma  5.0	0
+	-log_k 0.84
+	-gamma 5 0
 Mn+2 = Mn+3 + e-
-	-log_k  -25.51
-	-delta_h 25.80  kcal
-	-gamma  9.0	0
+	-log_k -25.51
+	-delta_h 25.8 kcal
+	-gamma 9 0
 Al+3 + H2O = AlOH+2 + H+
-	-log_k  -5.0
-	-delta_h 11.49  kcal
-	-analytic	  -38.253 0.0	-656.27 14.327
-	-gamma  5.4	0
-	-Vm	-1.46  -11.4  10.2  -2.31  1.67  5.4  0  0  0  1  # Barta and Hepler, 1986, Can. J. Chem. 64, 353.
+	-log_k -5
+	-delta_h 11.49 kcal
+	-analytic -38.253 0 -656.27 14.327
+	-gamma 5.4 0
+	-Vm -1.46 -11.4 10.2 -2.31 1.67 5.4 0 0 0 1 # Barta and Hepler, 1986, Can. J. Chem. 64, 353
 Al+3 + 2 H2O = Al(OH)2+ + 2 H+
-	-log_k  -10.1
-	-delta_h 26.90  kcal
-	-gamma  5.4	0
-	-analytic	  88.50   0.0	-9391.6 -27.121
+	-log_k -10.1
+	-delta_h 26.9 kcal
+	-gamma 5.4 0
+	-analytic 88.5 0 -9391.6 -27.121
 Al+3 + 3 H2O = Al(OH)3 + 3 H+
-	-log_k  -16.9
-	-delta_h 39.89  kcal
-	-analytic	  226.374 0.0	-18247.8	-73.597
+	-log_k -16.9
+	-delta_h 39.89 kcal
+	-analytic 226.374 0 -18247.8 -73.597
 Al+3 + 4 H2O = Al(OH)4- + 4 H+
-	-log_k  -22.7
-	-delta_h 42.30  kcal
-	-analytic	  51.578  0.0	-11168.9	-14.865
-	-gamma  4.5	0
+	-log_k -22.7
+	-delta_h 42.3 kcal
+	-analytic 51.578 0 -11168.9 -14.865
+	-gamma 4.5 0
 	-dw 1.04e-9 # Mackin & Aller, 1983, GCA 47, 959
 Al+3 + SO4-2 = AlSO4+
-	-log_k  3.5
+	-log_k 3.5
 	-delta_h 2.29 kcal
-	-gamma  4.5	0
-Al+3 + 2SO4-2 = Al(SO4)2-
-	-log_k  5.0
+	-gamma 4.5 0
+Al+3 + 2 SO4-2 = Al(SO4)2-
+	-log_k 5
 	-delta_h 3.11 kcal
-	-gamma  4.5	0
+	-gamma 4.5 0
 Al+3 + HSO4- = AlHSO4+2
-	-log_k  0.46
+	-log_k 0.46
 Al+3 + F- = AlF+2
-	-log_k  7.0
-	-delta_h 1.060  kcal
-	-gamma  5.4	0
+	-log_k 7
+	-delta_h 1.06 kcal
+	-gamma 5.4 0
 Al+3 + 2 F- = AlF2+
-	-log_k  12.7
-	-delta_h 1.980  kcal
-	-gamma  5.4	0
+	-log_k 12.7
+	-delta_h 1.98 kcal
+	-gamma 5.4 0
 Al+3 + 3 F- = AlF3
-	-log_k  16.8
-	-delta_h 2.160  kcal
+	-log_k 16.8
+	-delta_h 2.16 kcal
 Al+3 + 4 F- = AlF4-
-	-log_k  19.4
-	-delta_h 2.20   kcal
-	-gamma  4.5	0
+	-log_k 19.4
+	-delta_h 2.2 kcal
+	-gamma 4.5 0
 # Al+3 + 5 F- = AlF5-2
 	# log_k 20.6
 	# delta_h 1.840 kcal
@@ -672,681 +676,681 @@ Al+3 + 4 F- = AlF4-
 	# log_k 20.6
 	# delta_h -1.670	kcal
 H4SiO4 = H3SiO4- + H+
-	-log_k  -9.83
-	-delta_h 6.12   kcal
-	-analytic	  -302.3724	  -0.050698	  15669.69	108.18466	  -1119669.0
-	-gamma  4	  0
-	-Vm	7.94  1.0881  5.3224  -2.8240  1.4767 # supcrt + H2O in a1
+	-log_k -9.83
+	-delta_h 6.12 kcal
+	-analytic -302.3724 -0.050698 15669.69 108.18466 -1119669
+	-gamma 4 0
+	-Vm 7.94 1.0881 5.3224 -2.824 1.4767 # supcrt  H2O in a1
 H4SiO4 = H2SiO4-2 + 2 H+
-	-log_k  -23.0
-	-delta_h 17.6   kcal
-	-analytic	  -294.0184	  -0.072650	  11204.49	108.18466	  -1119669.0
-	-gamma  5.4	0
+	-log_k -23
+	-delta_h 17.6 kcal
+	-analytic -294.0184 -0.07265 11204.49 108.18466 -1119669
+	-gamma 5.4 0
 H4SiO4 + 4 H+ + 6 F- = SiF6-2 + 4 H2O
-	-log_k  30.18
-	-delta_h -16.260	kcal
-	-gamma  5.0	0
-	-Vm	8.5311  13.0492  .6211  -3.3185  2.7716 # supcrt
+	-log_k 30.18
+	-delta_h -16.26 kcal
+	-gamma 5 0
+	-Vm 8.5311 13.0492 .6211 -3.3185 2.7716 # supcrt
 Ba+2 + H2O = BaOH+ + H+
-	-log_k  -13.47
-	-gamma  5.0	0
+	-log_k -13.47
+	-gamma 5 0
 Ba+2 + CO3-2 = BaCO3
-	-log_k  2.71
-	-delta_h 3.55   kcal
-	-analytic	  0.113   0.008721
-	-Vm	.2907  -7.0717  8.5295  -2.4867  -.0300 # supcrt
+	-log_k 2.71
+	-delta_h 3.55 kcal
+	-analytic 0.113 0.008721
+	-Vm .2907 -7.0717 8.5295 -2.4867 -.03 # supcrt
 Ba+2 + HCO3- = BaHCO3+
-	-log_k  0.982
+	-log_k 0.982
 	-delta_h 5.56 kcal
-	-analytic	  -3.0938 0.013669
+	-analytic -3.0938 0.013669
 Ba+2 + SO4-2 = BaSO4
-	-log_k  2.7
+	-log_k 2.7
 Sr+2 + H2O = SrOH+ + H+
-	-log_k  -13.29
-	-gamma  5.0	0
+	-log_k -13.29
+	-gamma 5 0
 Sr+2 + CO3-2 + H+ = SrHCO3+
-	-log_k  11.509
-	-delta_h 2.489  kcal
-	-analytic	  104.6391	0.04739549	 -5151.79	-38.92561	  563713.9
-	-gamma  5.4	0
+	-log_k 11.509
+	-delta_h 2.489 kcal
+	-analytic 104.6391 0.04739549 -5151.79 -38.92561 563713.9
+	-gamma 5.4 0
 Sr+2 + CO3-2 = SrCO3
-	-log_k  2.81
-	-delta_h 5.22   kcal
-	-analytic	  -1.019  0.012826
-	-Vm	-.1787  -8.2177  8.9799  -2.4393  -.0300 # supcrt
+	-log_k 2.81
+	-delta_h 5.22 kcal
+	-analytic -1.019 0.012826
+	-Vm -.1787 -8.2177 8.9799 -2.4393 -.03 # supcrt
 Sr+2 + SO4-2 = SrSO4
-	-log_k  2.29
-	-delta_h 2.08   kcal
-	-Vm	6.7910  -.9666  6.1300  -2.7390  -.0010 # celestite solubility
+	-log_k 2.29
+	-delta_h 2.08 kcal
+	-Vm 6.791 -.9666 6.13 -2.739 -.001 # celestite solubility
 Li+ + SO4-2 = LiSO4-
-	-log_k  0.64
-	-gamma  5.0	0
+	-log_k 0.64
+	-gamma 5 0
 Cu+2 + e- = Cu+
-	-log_k  2.72
-	-delta_h 1.65   kcal
-	-gamma  2.5	0
-Cu+ + 2Cl- = CuCl2-
-	-log_k  5.50
+	-log_k 2.72
+	-delta_h 1.65 kcal
+	-gamma 2.5 0
+Cu+ + 2 Cl- = CuCl2-
+	-log_k 5.5
 	-delta_h -0.42 kcal
-	-gamma  4.0  0
-Cu+ + 3Cl- = CuCl3-2
-	-log_k  5.70
+	-gamma 4 0
+Cu+ + 3 Cl- = CuCl3-2
+	-log_k 5.7
 	-delta_h 0.26 kcal
-	-gamma  5.0  0.0
+	-gamma 5 0
 Cu+2 + CO3-2 = CuCO3
-	-log_k  6.73
-Cu+2 + 2CO3-2 = Cu(CO3)2-2
-	-log_k  9.83
+	-log_k 6.73
+Cu+2 + 2 CO3-2 = Cu(CO3)2-2
+	-log_k 9.83
 Cu+2 + HCO3- = CuHCO3+
-	-log_k  2.7
+	-log_k 2.7
 Cu+2 + Cl- = CuCl+
-	-log_k  0.43
+	-log_k 0.43
 	-delta_h 8.65 kcal
-	-gamma  4.0  0
-	-Vm	-4.19  0  30.4  0  0  4  0  0  1.94e-2  1
-Cu+2 + 2Cl- = CuCl2
-	-log_k  0.16
+	-gamma 4 0
+	-Vm -4.19 0 30.4 0 0 4 0 0 1.94e-2 1
+Cu+2 + 2 Cl- = CuCl2
+	-log_k 0.16
 	-delta_h 10.56 kcal
-	-Vm	26.8  0  -136
-Cu+2 + 3Cl- = CuCl3-
-	-log_k  -2.29
+	-Vm 26.8 0 -136
+Cu+2 + 3 Cl- = CuCl3-
+	-log_k -2.29
 	-delta_h 13.69 kcal
-	-gamma  4.0  0
-Cu+2 + 4Cl- = CuCl4-2
-	-log_k  -4.59
+	-gamma 4 0
+Cu+2 + 4 Cl- = CuCl4-2
+	-log_k -4.59
 	-delta_h 17.78 kcal
-	-gamma  5.0  0
+	-gamma 5 0
 Cu+2 + F- = CuF+
-	-log_k  1.26
+	-log_k 1.26
 	-delta_h 1.62 kcal
 Cu+2 + H2O = CuOH+ + H+
-	-log_k  -8.0
-	-gamma  4.0	0
+	-log_k -8
+	-gamma 4 0
 Cu+2 + 2 H2O = Cu(OH)2 + 2 H+
-	-log_k  -13.68
+	-log_k -13.68
 Cu+2 + 3 H2O = Cu(OH)3- + 3 H+
-	-log_k  -26.9
+	-log_k -26.9
 Cu+2 + 4 H2O = Cu(OH)4-2 + 4 H+
-	-log_k  -39.6
-2Cu+2 + 2H2O = Cu2(OH)2+2 + 2H+
-	-log_k  -10.359
+	-log_k -39.6
+2 Cu+2 + 2 H2O = Cu2(OH)2+2 + 2 H+
+	-log_k -10.359
 	-delta_h 17.539 kcal
-	-analytical  2.497  0.0  -3833.0
+	-analytical 2.497 0 -3833
 Cu+2 + SO4-2 = CuSO4
-	-log_k  2.31
-	-delta_h 1.220  kcal
-	-Vm	5.21  0  -14.6
-Cu+2 + 3HS- = Cu(HS)3-
-	-log_k  25.9
+	-log_k 2.31
+	-delta_h 1.22 kcal
+	-Vm 5.21 0 -14.6
+Cu+2 + 3 HS- = Cu(HS)3-
+	-log_k 25.9
 Zn+2 + H2O = ZnOH+ + H+
-	-log_k  -8.96
+	-log_k -8.96
 	-delta_h 13.4 kcal
 Zn+2 + 2 H2O = Zn(OH)2 + 2 H+
-	-log_k  -16.9
+	-log_k -16.9
 Zn+2 + 3 H2O = Zn(OH)3- + 3 H+
-	-log_k  -28.4
+	-log_k -28.4
 Zn+2 + 4 H2O = Zn(OH)4-2 + 4 H+
-	-log_k  -41.2
+	-log_k -41.2
 Zn+2 + Cl- = ZnCl+
-	-log_k  0.43
+	-log_k 0.43
 	-delta_h 7.79 kcal
-	-gamma  4.0  0
-	-Vm	14.8  -3.91  -105.7  -2.62  0.203  4  0  0  -5.05e-2  1
+	-gamma 4 0
+	-Vm 14.8 -3.91 -105.7 -2.62 0.203 4 0 0 -5.05e-2 1
 Zn+2 + 2 Cl- = ZnCl2
-	-log_k  0.45
+	-log_k 0.45
 	-delta_h 8.5 kcal
-	-Vm	-10.1  4.57  241  -2.97  -1e-3
-Zn+2 + 3Cl- = ZnCl3-
-	-log_k  0.5
+	-Vm -10.1 4.57 241 -2.97 -1e-3
+Zn+2 + 3 Cl- = ZnCl3-
+	-log_k 0.5
 	-delta_h 9.56 kcal
-	-gamma  4.0  0
-	-Vm	0.772  15.5  -0.349  -3.42  1.25  0  -7.77  0  0  1
-Zn+2 + 4Cl- = ZnCl4-2
-	-log_k  0.2
+	-gamma 4 0
+	-Vm 0.772 15.5 -0.349 -3.42 1.25 0 -7.77 0 0 1
+Zn+2 + 4 Cl- = ZnCl4-2
+	-log_k 0.2
 	-delta_h 10.96 kcal
-	-gamma  5.0  0
-	-Vm	28.42  28  -5.26  -3.94  2.67  0  0  0  4.62e-2 1
+	-gamma 5 0
+	-Vm 28.42 28 -5.26 -3.94 2.67 0 0 0 4.62e-2 1
 Zn+2 + H2O + Cl- = ZnOHCl + H+
-	-log_k  -7.48
-Zn+2 + 2HS- = Zn(HS)2
-	-log_k  14.94
-Zn+2 + 3HS- = Zn(HS)3-
-	-log_k  16.1
+	-log_k -7.48
+Zn+2 + 2 HS- = Zn(HS)2
+	-log_k 14.94
+Zn+2 + 3 HS- = Zn(HS)3-
+	-log_k 16.1
 Zn+2 + CO3-2 = ZnCO3
-	-log_k  5.3
-Zn+2 + 2CO3-2 = Zn(CO3)2-2
-	-log_k  9.63
+	-log_k 5.3
+Zn+2 + 2 CO3-2 = Zn(CO3)2-2
+	-log_k 9.63
 Zn+2 + HCO3- = ZnHCO3+
-	-log_k  2.1
+	-log_k 2.1
 Zn+2 + SO4-2 = ZnSO4
-	-log_k  2.37
+	-log_k 2.37
 	-delta_h 1.36 kcal
-	-Vm	2.51  0  18.8
-Zn+2 + 2SO4-2 = Zn(SO4)2-2
-	-log_k  3.28
-	-Vm	10.9  0  -98.7  0  0  0  24  0 -0.236  1
+	-Vm 2.51 0 18.8
+Zn+2 + 2 SO4-2 = Zn(SO4)2-2
+	-log_k 3.28
+	-Vm 10.9 0 -98.7 0 0 0 24 0 -0.236 1
 Zn+2 + Br- = ZnBr+
-	-log_k  -0.58
-Zn+2 + 2Br- = ZnBr2
-	-log_k  -0.98
+	-log_k -0.58
+Zn+2 + 2 Br- = ZnBr2
+	-log_k -0.98
 Zn+2 + F- = ZnF+
-	-log_k  1.15
+	-log_k 1.15
 	-delta_h 2.22 kcal
 Cd+2 + H2O = CdOH+ + H+
-	-log_k  -10.08
+	-log_k -10.08
 	-delta_h 13.1 kcal
 Cd+2 + 2 H2O = Cd(OH)2 + 2 H+
-	-log_k  -20.35
+	-log_k -20.35
 Cd+2 + 3 H2O = Cd(OH)3- + 3 H+
-	-log_k  -33.3
+	-log_k -33.3
 Cd+2 + 4 H2O = Cd(OH)4-2 + 4 H+
-	-log_k  -47.35
-2Cd+2 + H2O = Cd2OH+3 + H+
-	-log_k  -9.39
+	-log_k -47.35
+2 Cd+2 + H2O = Cd2OH+3 + H+
+	-log_k -9.39
 	-delta_h 10.9 kcal
 Cd+2 + H2O + Cl- = CdOHCl + H+
-	-log_k  -7.404
+	-log_k -7.404
 	-delta_h 4.355 kcal
 Cd+2 + NO3- = CdNO3+
-	-log_k  0.4
+	-log_k 0.4
 	-delta_h -5.2 kcal
-	-Vm	5.95  0  -1.11  0  2.67  7  0  0  1.53e-2  1
+	-Vm 5.95 0 -1.11 0 2.67 7 0 0 1.53e-2 1
 Cd+2 + Cl- = CdCl+
-	-log_k  1.98
+	-log_k 1.98
 	-delta_h 0.59 kcal
-	-Vm	5.69  0  -30.2  0  0  6  0  0  0.112  1
+	-Vm 5.69 0 -30.2 0 0 6 0 0 0.112 1
 Cd+2 + 2 Cl- = CdCl2
-	-log_k  2.6
+	-log_k 2.6
 	-delta_h 1.24 kcal
-	-Vm	5.53
+	-Vm 5.53
 Cd+2 + 3 Cl- = CdCl3-
-	-log_k  2.4
+	-log_k 2.4
 	-delta_h 3.9 kcal
-	-Vm	4.6  0  83.9  0  0  0  0  0  0  1
+	-Vm 4.6 0 83.9 0 0 0 0 0 0 1
 Cd+2 + CO3-2 = CdCO3
-	-log_k  2.9
-Cd+2 + 2CO3-2 = Cd(CO3)2-2
-	-log_k  6.4
+	-log_k 2.9
+Cd+2 + 2 CO3-2 = Cd(CO3)2-2
+	-log_k 6.4
 Cd+2 + HCO3- = CdHCO3+
-	-log_k  1.5
+	-log_k 1.5
 Cd+2 + SO4-2 = CdSO4
-	-log_k  2.46
+	-log_k 2.46
 	-delta_h 1.08 kcal
-	-Vm	10.4  0  57.9
-Cd+2 + 2SO4-2 = Cd(SO4)2-2
-	-log_k  3.5
-	-Vm	-6.29  0  -93  0  9.5  7  0  0  0  1
+	-Vm 10.4 0 57.9
+Cd+2 + 2 SO4-2 = Cd(SO4)2-2
+	-log_k 3.5
+	-Vm -6.29 0 -93 0 9.5 7 0 0 0 1
 Cd+2 + Br- = CdBr+
-	-log_k  2.17
+	-log_k 2.17
 	-delta_h -0.81 kcal
-Cd+2 + 2Br- = CdBr2
-	-log_k  2.9
+Cd+2 + 2 Br- = CdBr2
+	-log_k 2.9
 Cd+2 + F- = CdF+
-	-log_k  1.1
-Cd+2 + 2F- = CdF2
-	-log_k  1.5
+	-log_k 1.1
+Cd+2 + 2 F- = CdF2
+	-log_k 1.5
 Cd+2 + HS- = CdHS+
-	-log_k  10.17
-Cd+2 + 2HS- = Cd(HS)2
-	-log_k  16.53
-Cd+2 + 3HS- = Cd(HS)3-
-	-log_k  18.71
-Cd+2 + 4HS- = Cd(HS)4-2
-	-log_k  20.9
+	-log_k 10.17
+Cd+2 + 2 HS- = Cd(HS)2
+	-log_k 16.53
+Cd+2 + 3 HS- = Cd(HS)3-
+	-log_k 18.71
+Cd+2 + 4 HS- = Cd(HS)4-2
+	-log_k 20.9
 Pb+2 + H2O = PbOH+ + H+
-	-log_k  -7.71
+	-log_k -7.71
 Pb+2 + 2 H2O = Pb(OH)2 + 2 H+
-	-log_k  -17.12
+	-log_k -17.12
 Pb+2 + 3 H2O = Pb(OH)3- + 3 H+
-	-log_k  -28.06
+	-log_k -28.06
 Pb+2 + 4 H2O = Pb(OH)4-2 + 4 H+
-	-log_k  -39.7
+	-log_k -39.7
 2 Pb+2 + H2O = Pb2OH+3 + H+
-	-log_k  -6.36
+	-log_k -6.36
 Pb+2 + Cl- = PbCl+
-	-log_k  1.6
+	-log_k 1.6
 	-delta_h 4.38 kcal
-	-Vm	2.8934  -.7165  6.0316  -2.7494  .1281 6 # supcrt
+	-Vm 2.8934 -.7165 6.0316 -2.7494 .1281 6 # supcrt
 Pb+2 + 2 Cl- = PbCl2
-	-log_k  1.8
+	-log_k 1.8
 	-delta_h 1.08 kcal
-	-Vm	6.5402  8.1879  2.5318  -3.1175  -.0300 # supcrt
+	-Vm 6.5402 8.1879 2.5318 -3.1175 -.03 # supcrt
 Pb+2 + 3 Cl- = PbCl3-
-	-log_k  1.7
+	-log_k 1.7
 	-delta_h 2.17 kcal
-	-Vm	11.0396  19.1743  -1.7863  -3.5717  .7356 # supcrt
+	-Vm 11.0396 19.1743 -1.7863 -3.5717 .7356 # supcrt
 Pb+2 + 4 Cl- = PbCl4-2
-	-log_k  1.38
+	-log_k 1.38
 	-delta_h 3.53 kcal
-	-Vm	16.4150  32.2997  -6.9452  -4.1143  2.3118 # supcrt
+	-Vm 16.415 32.2997 -6.9452 -4.1143 2.3118 # supcrt
 Pb+2 + CO3-2 = PbCO3
-	-log_k  7.24
+	-log_k 7.24
 Pb+2 + 2 CO3-2 = Pb(CO3)2-2
-	-log_k  10.64
+	-log_k 10.64
 Pb+2 + HCO3- = PbHCO3+
-	-log_k  2.9
+	-log_k 2.9
 Pb+2 + SO4-2 = PbSO4
-	-log_k  2.75
+	-log_k 2.75
 Pb+2 + 2 SO4-2 = Pb(SO4)2-2
-	-log_k  3.47
-Pb+2 + 2HS- = Pb(HS)2
-	-log_k  15.27
-Pb+2 + 3HS- = Pb(HS)3-
-	-log_k  16.57
-3Pb+2 + 4H2O = Pb3(OH)4+2 + 4H+
-	-log_k  -23.88
+	-log_k 3.47
+Pb+2 + 2 HS- = Pb(HS)2
+	-log_k 15.27
+Pb+2 + 3 HS- = Pb(HS)3-
+	-log_k 16.57
+3 Pb+2 + 4 H2O = Pb3(OH)4+2 + 4 H+
+	-log_k -23.88
 	-delta_h 26.5 kcal
 Pb+2 + NO3- = PbNO3+
-	-log_k  1.17
+	-log_k 1.17
 Pb+2 + Br- = PbBr+
-	-log_k  1.77
+	-log_k 1.77
 	-delta_h 2.88 kcal
-Pb+2 + 2Br- = PbBr2
-	-log_k  1.44
+Pb+2 + 2 Br- = PbBr2
+	-log_k 1.44
 Pb+2 + F- = PbF+
-	-log_k  1.25
-Pb+2 + 2F- = PbF2
-	-log_k  2.56
-Pb+2 + 3F- = PbF3-
-	-log_k  3.42
-Pb+2 + 4F- = PbF4-2
-	-log_k  3.1
+	-log_k 1.25
+Pb+2 + 2 F- = PbF2
+	-log_k 2.56
+Pb+2 + 3 F- = PbF3-
+	-log_k 3.42
+Pb+2 + 4 F- = PbF4-2
+	-log_k 3.1
 
 PHASES
 Calcite
 	CaCO3 = CO3-2 + Ca+2
-	-log_k  -8.48
+	-log_k -8.48
 	-delta_h -2.297 kcal
-	-analytic 17.118  -0.046528  -3496 # 0 - 250�C, Ellis, 1959, Plummer and Busenberg, 1982
+	-analytic 17.118 -0.046528 -3496 # 0 - 250�C, Ellis, 1959, Plummer and Busenberg, 1982
 	-Vm 36.9 cm3/mol # MW (100.09 g/mol) / rho (2.71 g/cm3)
 Aragonite
 	CaCO3 = CO3-2 + Ca+2
-	-log_k  -8.336
+	-log_k -8.336
 	-delta_h -2.589 kcal
-	-analytic	  -171.9773	  -0.077993	  2903.293	71.595
+	-analytic -171.9773 -0.077993 2903.293 71.595
 	-Vm 34.04
 Dolomite
 	CaMg(CO3)2 = Ca+2 + Mg+2 + 2 CO3-2
-	-log_k  -17.09
-	-delta_h  -9.436 kcal
-	-analytic  31.283  -0.0898  -6438 #  25�C: Hemingway and Robie, 1994; 50�175�C: B�n�zeth et al., 2018, GCA 224, 262-275.
+	-log_k -17.09
+	-delta_h -9.436 kcal
+	-analytic 31.283 -0.0898 -6438 # 25�C: Hemingway and Robie, 1994; 50�175�C: B�n�zeth et al., 2018, GCA 224, 262-275
 	-Vm 64.5
 Siderite
 	FeCO3 = Fe+2 + CO3-2
-	-log_k  -10.89
-	-delta_h  -2.480 kcal
+	-log_k -10.89
+	-delta_h -2.48 kcal
 	-Vm 29.2
 Rhodochrosite
 	MnCO3 = Mn+2 + CO3-2
-	-log_k  -11.13
-	-delta_h  -1.430 kcal
+	-log_k -11.13
+	-delta_h -1.43 kcal
 	-Vm 31.1
 Strontianite
 	SrCO3 = Sr+2 + CO3-2
-	-log_k  -9.271
-	-delta_h -0.400 kcal
-	-analytic	  155.0305	0.0	-7239.594	  -56.58638
+	-log_k -9.271
+	-delta_h -0.4 kcal
+	-analytic 155.0305 0 -7239.594 -56.58638
 	-Vm 39.69
 Witherite
 	BaCO3 = Ba+2 + CO3-2
-	-log_k  -8.562
-	-delta_h  0.703 kcal
-	-analytic	  607.642 0.121098	-20011.25	  -236.4948
+	-log_k -8.562
+	-delta_h 0.703 kcal
+	-analytic 607.642 0.121098 -20011.25 -236.4948
 	-Vm 46
 Gypsum
 	CaSO4:2H2O = Ca+2 + SO4-2 + 2 H2O
-	-log_k  -4.58
+	-log_k -4.58
 	-delta_h -0.109 kcal
-	-analytic	  68.2401 0.0	-3221.51	-25.0627
-	-analytical_expression  93.7  5.99E-03  -4e3  -35.019 # better fits the appendix data of Appelo, 2015, AG 55, 62
-	-Vm 73.9 # 172.18 / 2.33  (Vm H2O = 13.9 cm3/mol)
+	-analytic 68.2401 0 -3221.51 -25.0627
+	-analytical_expression 93.7 5.99E-3 -4e3 -35.019 # better fits the appendix data of Appelo, 2015, AG 55, 62
+	-Vm 73.9 # 172.18 / 2.33 (Vm H2O = 13.9 cm3/mol)
 Anhydrite
 	CaSO4 = Ca+2 + SO4-2
-	-log_k  -4.36
-	-delta_h -1.710 kcal
-	-analytic  84.90  0  -3135.12  -31.79 # 50 - 160oC, 1 - 1e3 atm, anhydrite dissolution, Blount and Dickson, 1973, Am. Mineral. 58, 323.
+	-log_k -4.36
+	-delta_h -1.71 kcal
+	-analytic 84.9 0 -3135.12 -31.79 # 50 - 160oC, 1 - 1e3 atm, anhydrite dissolution, Blount and Dickson, 1973, Am. Mineral. 58, 323
 	-Vm 46.1 # 136.14 / 2.95
 Celestite
 	SrSO4 = Sr+2 + SO4-2
-	-log_k  -6.63
+	-log_k -6.63
 	-delta_h -4.037 kcal
 #	  -analytic	  -14805.9622	-2.4660924	 756968.533	 5436.3588	  -40553604.0
-	-analytic  -7.14 6.11e-3  75 0 0 -1.79e-5  # Howell et al., 1992, JCED 37, 464.
+	-analytic -7.14 6.11e-3 75 0 0 -1.79e-5 # Howell et al., 1992, JCED 37, 464
 	-Vm 46.4
 Barite
 	BaSO4 = Ba+2 + SO4-2
-	-log_k  -9.97
-	-delta_h  6.35 kcal
-	-analytical_expression  -282.43  -8.972e-2  5822  113.08 # Blount 1977; Templeton, 1960
+	-log_k -9.97
+	-delta_h 6.35 kcal
+	-analytical_expression -282.43 -8.972e-2 5822 113.08 # Blount 1977; Templeton, 1960
 	-Vm 52.9
 Arcanite
-	K2SO4  =  SO4-2 + 2 K+
-	log_k   -1.776; -delta_h 5 kcal
-	-analytical_expression   674.142  0.30423  -18037  -280.236  0  -1.44055e-4 # ref. 3
+	K2SO4 = SO4-2 + 2 K+
+	log_k -1.776; -delta_h 5 kcal
+	-analytical_expression 674.142 0.30423 -18037 -280.236 0 -1.44055e-4 # ref. 3
 	# Note, the Linke and Seidell data may give subsaturation in other xpt's, SI = -0.06
 	-Vm 65.5
 Mirabilite
-	Na2SO4:10H2O  =  SO4-2 + 2 Na+ + 10 H2O
-	-analytical_expression  -301.9326  -0.16232  0  141.078 # ref. 3
+	Na2SO4:10H2O = SO4-2 + 2 Na+ + 10 H2O
+	-analytical_expression -301.9326 -0.16232 0 141.078 # ref. 3
 	Vm 216
 Thenardite
 	Na2SO4 = 2 Na+ + SO4-2
-	-analytical_expression  57.185  8.6024e-2  0  -30.8341  0  -7.6905e-5 # ref. 3
+	-analytical_expression 57.185 8.6024e-2 0 -30.8341 0 -7.6905e-5 # ref. 3
 	-Vm 52.9
 Epsomite
-	MgSO4:7H2O  =  Mg+2 + SO4-2 + 7 H2O
-	log_k	 -1.74; -delta_h 10.57 kJ
-	-analytical_expression  -3.59  6.21e-3
+	MgSO4:7H2O = Mg+2 + SO4-2 + 7 H2O
+	log_k -1.74; -delta_h 10.57 kJ
+	-analytical_expression -3.59 6.21e-3
 	Vm 147
 Hexahydrite
-	MgSO4:6H2O  =  Mg+2 + SO4-2 + 6 H2O
-	log_k	 -1.57; -delta_h 2.35 kJ
-	-analytical_expression  -1.978  1.38e-3
+	MgSO4:6H2O = Mg+2 + SO4-2 + 6 H2O
+	log_k -1.57; -delta_h 2.35 kJ
+	-analytical_expression -1.978 1.38e-3
 	Vm 132
 Kieserite
-	MgSO4:H2O  =  Mg+2 + SO4-2 + H2O
-	log_k	 -1.16; -delta_h 9.22 kJ
-	-analytical_expression  29.485  -5.07e-2  0  -2.662  -7.95e5
+	MgSO4:H2O = Mg+2 + SO4-2 + H2O
+	log_k -1.16; -delta_h 9.22 kJ
+	-analytical_expression 29.485 -5.07e-2 0 -2.662 -7.95e5
 	Vm 53.8
 Hydroxyapatite
 	Ca5(PO4)3OH + 4 H+ = H2O + 3 HPO4-2 + 5 Ca+2
-	-log_k  -3.421
+	-log_k -3.421
 	-delta_h -36.155 kcal
 	-Vm 128.9
 Fluorite
 	CaF2 = Ca+2 + 2 F-
-	-log_k  -10.6
-	-delta_h   4.69 kcal
-	-analytic	  66.348  0.0	-4298.2 -25.271
+	-log_k -10.6
+	-delta_h 4.69 kcal
+	-analytic 66.348 0 -4298.2 -25.271
 	-Vm 15.7
 SiO2(a)
 	SiO2 + 2 H2O = H4SiO4
-	-log_k  -2.71
-	-delta_h  3.340 kcal
-	-analytic	  -0.26   0.0	-731.0
+	-log_k -2.71
+	-delta_h 3.34 kcal
+	-analytic -0.26 0 -731
 Chalcedony
 	SiO2 + 2 H2O = H4SiO4
-	-log_k  -3.55
-	-delta_h  4.720 kcal
-	-analytic	  -0.09   0.0	-1032.0
+	-log_k -3.55
+	-delta_h 4.72 kcal
+	-analytic -0.09 0 -1032
 	-Vm 23.1
 Quartz
 	SiO2 + 2 H2O = H4SiO4
-	-log_k  -3.98
-	-delta_h  5.990 kcal
-	-analytic	  0.41    0.0	-1309.0
+	-log_k -3.98
+	-delta_h 5.99 kcal
+	-analytic 0.41 0 -1309
 	-Vm 22.67
 Gibbsite
 	Al(OH)3 + 3 H+ = Al+3 + 3 H2O
-	-log_k  8.11
-	-delta_h -22.800 kcal
+	-log_k 8.11
+	-delta_h -22.8 kcal
 	-Vm 32.22
 Al(OH)3(a)
 	Al(OH)3 + 3 H+ = Al+3 + 3 H2O
-	-log_k  10.8
-	-delta_h -26.500 kcal
+	-log_k 10.8
+	-delta_h -26.5 kcal
 Kaolinite
 	Al2Si2O5(OH)4 + 6 H+ = H2O + 2 H4SiO4 + 2 Al+3
-	-log_k  7.435
-	-delta_h -35.300 kcal
+	-log_k 7.435
+	-delta_h -35.3 kcal
 	-Vm 99.35
 Albite
 	NaAlSi3O8 + 8 H2O = Na+ + Al(OH)4- + 3 H4SiO4
-	-log_k  -18.002
+	-log_k -18.002
 	-delta_h 25.896 kcal
 	-Vm 101.31
 Anorthite
 	CaAl2Si2O8 + 8 H2O = Ca+2 + 2 Al(OH)4- + 2 H4SiO4
-	-log_k  -19.714
-	-delta_h 11.580 kcal
+	-log_k -19.714
+	-delta_h 11.58 kcal
 	-Vm 105.05
 K-feldspar
 	KAlSi3O8 + 8 H2O = K+ + Al(OH)4- + 3 H4SiO4
-	-log_k  -20.573
-	-delta_h 30.820 kcal
+	-log_k -20.573
+	-delta_h 30.82 kcal
 	-Vm 108.15
 K-mica
 	KAl3Si3O10(OH)2 + 10 H+ = K+ + 3 Al+3 + 3 H4SiO4
-	-log_k  12.703
+	-log_k 12.703
 	-delta_h -59.376 kcal
 Chlorite(14A)
-	Mg5Al2Si3O10(OH)8 + 16H+ = 5Mg+2 + 2Al+3 + 3H4SiO4 + 6H2O
-	-log_k  68.38
+	Mg5Al2Si3O10(OH)8 + 16 H+ = 5 Mg+2 + 2 Al+3 + 3 H4SiO4 + 6 H2O
+	-log_k 68.38
 	-delta_h -151.494 kcal
 Ca-Montmorillonite
-	Ca0.165Al2.33Si3.67O10(OH)2 + 12 H2O = 0.165Ca+2 + 2.33 Al(OH)4- + 3.67 H4SiO4 + 2 H+
-	-log_k  -45.027
+	Ca0.165Al2.33Si3.67O10(OH)2 + 12 H2O = 0.165 Ca+2 + 2.33 Al(OH)4- + 3.67 H4SiO4 + 2 H+
+	-log_k -45.027
 	-delta_h 58.373 kcal
 	-Vm 156.16
 Talc
 	Mg3Si4O10(OH)2 + 4 H2O + 6 H+ = 3 Mg+2 + 4 H4SiO4
-	-log_k  21.399
+	-log_k 21.399
 	-delta_h -46.352 kcal
 	-Vm 68.34
 Illite
-	K0.6Mg0.25Al2.3Si3.5O10(OH)2 + 11.2H2O = 0.6K+ + 0.25Mg+2 + 2.3Al(OH)4- + 3.5H4SiO4 + 1.2H+
-	-log_k  -40.267
+	K0.6Mg0.25Al2.3Si3.5O10(OH)2 + 11.2 H2O = 0.6 K+ + 0.25 Mg+2 + 2.3 Al(OH)4- + 3.5 H4SiO4 + 1.2 H+
+	-log_k -40.267
 	-delta_h 54.684 kcal
 	-Vm 141.48
 Chrysotile
 	Mg3Si2O5(OH)4 + 6 H+ = H2O + 2 H4SiO4 + 3 Mg+2
-	-log_k  32.2
-	-delta_h -46.800 kcal
-	-analytic	  13.248  0.0	10217.1 -6.1894
-	-Vm	106.5808  # 277.11/2.60
+	-log_k 32.2
+	-delta_h -46.8 kcal
+	-analytic 13.248 0 10217.1 -6.1894
+	-Vm 106.5808 # 277.11/2.60
 Sepiolite
-	Mg2Si3O7.5OH:3H2O + 4 H+ + 0.5H2O = 2 Mg+2 + 3 H4SiO4
-	-log_k  15.760
-	-delta_h -10.700 kcal
+	Mg2Si3O7.5OH:3H2O + 4 H+ + 0.5 H2O = 2 Mg+2 + 3 H4SiO4
+	-log_k 15.76
+	-delta_h -10.7 kcal
 	-Vm 143.765
 Sepiolite(d)
-	Mg2Si3O7.5OH:3H2O + 4 H+ + 0.5H2O = 2 Mg+2 + 3 H4SiO4
-	-log_k  18.66
+	Mg2Si3O7.5OH:3H2O + 4 H+ + 0.5 H2O = 2 Mg+2 + 3 H4SiO4
+	-log_k 18.66
 Hematite
 	Fe2O3 + 6 H+ = 2 Fe+3 + 3 H2O
-	-log_k  -4.008
+	-log_k -4.008
 	-delta_h -30.845 kcal
 	-Vm 30.39
 Goethite
 	FeOOH + 3 H+ = Fe+3 + 2 H2O
-	-log_k  -1.0
-	-delta_h	-14.48 kcal
+	-log_k -1
+	-delta_h -14.48 kcal
 	-Vm 20.84
 Fe(OH)3(a)
 	Fe(OH)3 + 3 H+ = Fe+3 + 3 H2O
-	-log_k  4.891
+	-log_k 4.891
 Pyrite
 	FeS2 + 2 H+ + 2 e- = Fe+2 + 2 HS-
-	-log_k  -18.479
-	-delta_h 11.300 kcal
+	-log_k -18.479
+	-delta_h 11.3 kcal
 	-Vm 23.48
 FeS(ppt)
 	FeS + H+ = Fe+2 + HS-
-	-log_k  -3.915
+	-log_k -3.915
 Mackinawite
 	FeS + H+ = Fe+2 + HS-
-	-log_k  -4.648
+	-log_k -4.648
 	-Vm 20.45
 Sulfur
-	S + 2H+ + 2e- = H2S
-	-log_k  4.882
+	S + 2 H+ + 2 e- = H2S
+	-log_k 4.882
 	-delta_h -9.5 kcal
 Vivianite
 	Fe3(PO4)2:8H2O = 3 Fe+2 + 2 PO4-3 + 8 H2O
-	-log_k  -36.0
-Pyrolusite	 # H2O added for surface calc's
+	-log_k -36
+Pyrolusite # H2O added for surface calc's
 	MnO2:H2O + 4 H+ + 2 e- = Mn+2 + 3 H2O
-	-log_k  41.38
-	-delta_h -65.110 kcal
+	-log_k 41.38
+	-delta_h -65.11 kcal
 Hausmannite
 	Mn3O4 + 8 H+ + 2 e- = 3 Mn+2 + 4 H2O
-	-log_k  61.03
-	-delta_h -100.640 kcal
+	-log_k 61.03
+	-delta_h -100.64 kcal
 Manganite
 	MnOOH + 3 H+ + e- = Mn+2 + 2 H2O
-	-log_k  25.34
+	-log_k 25.34
 Pyrochroite
 	Mn(OH)2 + 2 H+ = Mn+2 + 2 H2O
-	-log_k  15.2
+	-log_k 15.2
 Halite
-	NaCl  =  Cl- + Na+
-	log_k   1.570
-	-delta_h  1.37
+	NaCl = Cl- + Na+
+	log_k 1.57
+	-delta_h 1.37
 	#-analytic -713.4616   -.1201241   37302.21    262.4583    -2106915.
 	-Vm 27.1
 Sylvite
-	KCl  = K+ + Cl-
-	log_k   0.900
-	-delta_h  8.5
+	KCl = K+ + Cl-
+	log_k 0.9
+	-delta_h 8.5
 	# -analytic	3.984	0.0   -919.55
 	Vm 37.5
 # Gases...
 CO2(g)
 	CO2 = CO2
-	-log_k  -1.468
+	-log_k -1.468
 	-delta_h -4.776 kcal
-	-analytic   10.5624  -2.3547e-2  -3972.8  0  5.8746e5  1.9194e-5
-	-T_c  304.2 # critical T, K
-	-P_c   72.86 # critical P, atm
+	-analytic 10.5624 -2.3547e-2 -3972.8 0 5.8746e5 1.9194e-5
+	-T_c 304.2 # critical T, K
+	-P_c 72.86 # critical P, atm
 	-Omega 0.225 # acentric factor
 H2O(g)
 	H2O = H2O
-	-log_k  1.506; delta_h -44.03 kJ
-	-T_c  647.3; -P_c  217.60; -Omega 0.344
-	-analytic   -16.5066 -2.0013E-3  2710.7  3.7646  0 2.24E-6
+	-log_k 1.506; delta_h -44.03 kJ
+	-T_c 647.3; -P_c 217.6; -Omega 0.344
+	-analytic -16.5066 -2.0013E-3 2710.7 3.7646 0 2.24E-6
 O2(g)
 	O2 = O2
-	-log_k   -2.8983
-	-analytic -7.5001 7.8981e-3 0.0 0.0 2.0027e5
-	-T_c  154.6; -P_c   49.80; -Omega 0.021
+	-log_k -2.8983
+	-analytic -7.5001 7.8981e-3 0 0 2.0027e5
+	-T_c 154.6; -P_c 49.8; -Omega 0.021
 H2(g)
 	H2 = H2
-	-log_k  -3.1050
-	-delta_h -4.184  kJ
-	-analytic   -9.3114    4.6473e-3   -49.335    1.4341    1.2815e5
-	-T_c  33.2; -P_c   12.80; -Omega -0.225
+	-log_k -3.105
+	-delta_h -4.184 kJ
+	-analytic -9.3114 4.6473e-3 -49.335 1.4341 1.2815e5
+	-T_c 33.2; -P_c 12.8; -Omega -0.225
 N2(g)
 	N2 = N2
-	-log_k	  -3.1864
-	-analytic -58.453 1.818e-3  3199  17.909 -27460
-	-T_c  126.2; -P_c   33.50; -Omega 0.039
+	-log_k -3.1864
+	-analytic -58.453 1.818e-3 3199 17.909 -27460
+	-T_c 126.2; -P_c 33.5; -Omega 0.039
 H2S(g)
-	H2S  =  H+ + HS-
-	log_k   -7.93
-	-delta_h   9.1
-	-analytic -45.07  -0.02418  0  17.9205 # H2S solubilities, 0 - 300�C, 1 - 987 atm, Jiang et al., 2020, CG 555, 119816
-	-T_c  373.2; -P_c  88.20; -Omega 0.1
+	H2S = H+ + HS-
+	log_k -7.93
+	-delta_h 9.1
+	-analytic -45.07 -0.02418 0 17.9205 # H2S solubilities, 0 - 300�C, 1 - 987 atm, Jiang et al., 2020, CG 555, 119816
+	-T_c 373.2; -P_c 88.2; -Omega 0.1
 CH4(g)
 	CH4 = CH4
 	-log_k -2.8
-	-analytic   10.44  -7.65e-3  -6669  0  1.014e6 # CH4 solubilities 25 - 100�C
-	-T_c  190.6 ; -P_c   45.40 ; -Omega 0.008
+	-analytic 10.44 -7.65e-3 -6669 0 1.014e6 # CH4 solubilities 25 - 100�C
+	-T_c 190.6; -P_c 45.4; -Omega 0.008
 #Amm(g)
 #	Amm = Amm
 NH3(g)
 	NH3 = NH3	
-	-log_k  1.7966
-	-analytic -18.758 3.3670e-4 2.5113e3 4.8619 39.192
-	-T_c  405.6; -P_c   111.3; -Omega 0.25
+	-log_k 1.7966
+	-analytic -18.758 3.367e-4 2.5113e3 4.8619 39.192
+	-T_c 405.6; -P_c 111.3; -Omega 0.25
 # redox-uncoupled gases
 Oxg(g)
 	Oxg = Oxg
-	-analytic -7.5001 7.8981e-3 0.0 0.0 2.0027e5
-	-T_c  154.6 ; -P_c   49.80 ; -Omega 0.021
+	-analytic -7.5001 7.8981e-3 0 0 2.0027e5
+	-T_c 154.6; -P_c 49.8; -Omega 0.021
 Hdg(g)
 	Hdg = Hdg
-	-analytic   -9.3114    4.6473e-3   -49.335    1.4341    1.2815e5
-	-T_c  33.2 ; -P_c   12.80 ; -Omega -0.225
+	-analytic -9.3114 4.6473e-3 -49.335 1.4341 1.2815e5
+	-T_c 33.2; -P_c 12.8; -Omega -0.225
 Ntg(g)
 	Ntg = Ntg
-	-analytic -58.453 1.81800e-3  3199  17.909 -27460
-	T_c  126.2 ; -P_c   33.50 ; -Omega 0.039
+	-analytic -58.453 1.818e-3 3199 17.909 -27460
+	T_c 126.2; -P_c 33.5; -Omega 0.039
 Mtg(g)
 	Mtg = Mtg
 	-log_k -2.8
-	-analytic   10.44  -7.65e-3  -6669  0  1.014e6 # CH4 solubilities 25 - 100�C
-	-T_c  190.6 ; -P_c   45.40 ; -Omega 0.008
+	-analytic 10.44 -7.65e-3 -6669 0 1.014e6 # CH4 solubilities 25 - 100�C
+	-T_c 190.6; -P_c 45.4; -Omega 0.008
 H2Sg(g)
-	H2Sg  =  H+ + HSg-
-	log_k   -7.93
-	-delta_h   9.1
-	-analytic -45.07  -0.02418  0  17.9205 # H2S solubilities, 0 - 300�C, 1 - 987 atm, Jiang et al., 2020, CG 555, 119816
-	-T_c  373.2 ; -P_c  88.20 ; -Omega 0.1
+	H2Sg = H+ + HSg-
+	log_k -7.93
+	-delta_h 9.1
+	-analytic -45.07 -0.02418 0 17.9205 # H2S solubilities, 0 - 300�C, 1 - 987 atm, Jiang et al., 2020, CG 555, 119816
+	-T_c 373.2; -P_c 88.2; -Omega 0.1
 Melanterite
 	FeSO4:7H2O = 7 H2O + Fe+2 + SO4-2
-	-log_k  -2.209
-	-delta_h 4.910  kcal
-	-analytic	  1.447   -0.004153	  0.0	0.0	-214949.0
+	-log_k -2.209
+	-delta_h 4.91 kcal
+	-analytic 1.447 -0.004153 0 0 -214949
 Alunite
-	KAl3(SO4)2(OH)6 + 6 H+ = K+ + 3 Al+3 + 2 SO4-2 + 6H2O
-	-log_k  -1.4
-	-delta_h -50.250 kcal
+	KAl3(SO4)2(OH)6 + 6 H+ = K+ + 3 Al+3 + 2 SO4-2 + 6 H2O
+	-log_k -1.4
+	-delta_h -50.25 kcal
 Jarosite-K
 	KFe3(SO4)2(OH)6 + 6 H+ = 3 Fe+3 + 6 H2O + K+ + 2 SO4-2
-	-log_k  -9.21
-	-delta_h -31.280 kcal
+	-log_k -9.21
+	-delta_h -31.28 kcal
 Zn(OH)2(e)
 	Zn(OH)2 + 2 H+ = Zn+2 + 2 H2O
-	-log_k  11.5
+	-log_k 11.5
 Smithsonite
 	ZnCO3 = Zn+2 + CO3-2
-	-log_k  -10.0
-	-delta_h -4.36  kcal
+	-log_k -10
+	-delta_h -4.36 kcal
 Sphalerite
 	ZnS + H+ = Zn+2 + HS-
-	-log_k  -11.618
-	-delta_h 8.250  kcal
-Willemite	  289
-	Zn2SiO4 + 4H+ = 2Zn+2 + H4SiO4
-	-log_k  15.33
+	-log_k -11.618
+	-delta_h 8.25 kcal
+Willemite 289
+	Zn2SiO4 + 4 H+ = 2 Zn+2 + H4SiO4
+	-log_k 15.33
 	-delta_h -33.37 kcal
 Cd(OH)2
 	Cd(OH)2 + 2 H+ = Cd+2 + 2 H2O
-	-log_k  13.65
+	-log_k 13.65
 Otavite 315
 	CdCO3 = Cd+2 + CO3-2
-	-log_k  -12.1
+	-log_k -12.1
 	-delta_h -0.019 kcal
-CdSiO3  328
-	CdSiO3 + H2O + 2H+ = Cd+2 + H4SiO4
-	-log_k  9.06
+CdSiO3 328
+	CdSiO3 + H2O + 2 H+ = Cd+2 + H4SiO4
+	-log_k 9.06
 	-delta_h -16.63 kcal
-CdSO4   329
+CdSO4 329
 	CdSO4 = Cd+2 + SO4-2
-	-log_k  -0.1
+	-log_k -0.1
 	-delta_h -14.74 kcal
-Cerussite	  365
+Cerussite 365
 	PbCO3 = Pb+2 + CO3-2
-	-log_k  -13.13
-	-delta_h 4.86   kcal
-Anglesite	  384
+	-log_k -13.13
+	-delta_h 4.86 kcal
+Anglesite 384
 	PbSO4 = Pb+2 + SO4-2
-	-log_k  -7.79
-	-delta_h 2.15   kcal
+	-log_k -7.79
+	-delta_h 2.15 kcal
 Pb(OH)2 389
-	Pb(OH)2 + 2H+ = Pb+2 + 2H2O
-	-log_k  8.15
+	Pb(OH)2 + 2 H+ = Pb+2 + 2 H2O
+	-log_k 8.15
 	-delta_h -13.99 kcal
 
 EXCHANGE_MASTER_SPECIES
-	X	  X-
+	X X-
 EXCHANGE_SPECIES
 	X- = X-
-	-log_k  0.0
+	-log_k 0
 
 	Na+ + X- = NaX
-	-log_k  0.0
-	-gamma  4.08 0.082
+	-log_k 0
+	-gamma 4.08 0.082
 
 	K+ + X- = KX
-	-log_k  0.7
-	-gamma  3.5	0.015
-	-delta_h  -4.3  # Jardine & Sparks, 1984
+	-log_k 0.7
+	-gamma 3.5 0.015
+	-delta_h -4.3 # Jardine & Sparks, 1984
 
 	Li+ + X- = LiX
-	-log_k  -0.08
-	-gamma  6.0	0
-	-delta_h  1.4   # Merriam & Thomas, 1956
+	-log_k -0.08
+	-gamma 6 0
+	-delta_h 1.4 # Merriam & Thomas, 1956
 
 # !!!!!
 #	  H+ + X- = HX
@@ -1355,65 +1359,65 @@ EXCHANGE_SPECIES
 
 #	AmmH+ + X- = AmmHX
 	NH4+ + X- = NH4X
-	-log_k  0.6
-	-gamma  2.5	0
-	-delta_h  -2.4  # Laudelout et al., 1968
+	-log_k 0.6
+	-gamma 2.5 0
+	-delta_h -2.4 # Laudelout et al., 1968
 
-	Ca+2 + 2X- = CaX2
-	-log_k  0.8
-	-gamma  5.0	0.165
-	-delta_h  7.2    # Van Bladel & Gheyl, 1980
+	Ca+2 + 2 X- = CaX2
+	-log_k 0.8
+	-gamma 5 0.165
+	-delta_h 7.2 # Van Bladel & Gheyl, 1980
 
-	Mg+2 + 2X- = MgX2
-	-log_k  0.6
-	-gamma  5.5	0.2
-	-delta_h  7.4   # Laudelout et al., 1968
+	Mg+2 + 2 X- = MgX2
+	-log_k 0.6
+	-gamma 5.5 0.2
+	-delta_h 7.4 # Laudelout et al., 1968
 
-	Sr+2 + 2X- = SrX2
-	-log_k  0.91
-	-gamma  5.26    0.121
-	-delta_h  5.5   # Laudelout et al., 1968
+	Sr+2 + 2 X- = SrX2
+	-log_k 0.91
+	-gamma 5.26 0.121
+	-delta_h 5.5 # Laudelout et al., 1968
 
-	Ba+2 + 2X- = BaX2
-	-log_k  0.91
-	-gamma  4.0  0.153
-	-delta_h  4.5   # Laudelout et al., 1968
+	Ba+2 + 2 X- = BaX2
+	-log_k 0.91
+	-gamma 4 0.153
+	-delta_h 4.5 # Laudelout et al., 1968
 
-	Mn+2 + 2X- = MnX2
-	-log_k  0.52
-	-gamma  6.0	0
+	Mn+2 + 2 X- = MnX2
+	-log_k 0.52
+	-gamma 6 0
 
-	Fe+2 + 2X- = FeX2
-	-log_k  0.44
-	-gamma  6.0	0
+	Fe+2 + 2 X- = FeX2
+	-log_k 0.44
+	-gamma 6 0
 
-	Cu+2 + 2X- = CuX2
-	-log_k  0.6
-	-gamma  6.0	0
+	Cu+2 + 2 X- = CuX2
+	-log_k 0.6
+	-gamma 6 0
 
-	Zn+2 + 2X- = ZnX2
-	-log_k  0.8
-	-gamma  5.0	0
+	Zn+2 + 2 X- = ZnX2
+	-log_k 0.8
+	-gamma 5 0
 
-	Cd+2 + 2X- = CdX2
-	-log_k  0.8
-	-gamma  0.0  0
+	Cd+2 + 2 X- = CdX2
+	-log_k 0.8
+	-gamma 0 0
 
-	Pb+2 + 2X- = PbX2
-	-log_k  1.05
-	-gamma  0.0  0
+	Pb+2 + 2 X- = PbX2
+	-log_k 1.05
+	-gamma 0 0
 
-	Al+3 + 3X- = AlX3
-	-log_k  0.41
-	-gamma  9.0	0
+	Al+3 + 3 X- = AlX3
+	-log_k 0.41
+	-gamma 9 0
 
-	AlOH+2 + 2X- = AlOHX2
-	-log_k  0.89
-	-gamma  0.0	0
+	AlOH+2 + 2 X- = AlOHX2
+	-log_k 0.89
+	-gamma 0 0
 
 SURFACE_MASTER_SPECIES
-	Hfo_s   Hfo_sOH
-	Hfo_w   Hfo_wOH
+	Hfo_s Hfo_sOH
+	Hfo_w Hfo_wOH
 SURFACE_SPECIES
 # All surface data from
 # Dzombak and Morel, 1990
@@ -1424,24 +1428,24 @@ SURFACE_SPECIES
 # strong binding site--Hfo_s,
 
 	Hfo_sOH = Hfo_sOH
-	-log_k  0
+	-log_k 0
 
 	Hfo_sOH + H+ = Hfo_sOH2+
-	-log_k  7.29    # = pKa1,int
+	-log_k 7.29 # = pKa1,int
 
 	Hfo_sOH = Hfo_sO- + H+
-	-log_k  -8.93   # = -pKa2,int
+	-log_k -8.93 # = -pKa2,int
 
 # weak binding site--Hfo_w
 
 	Hfo_wOH = Hfo_wOH
-	-log_k  0
+	-log_k 0
 
 	Hfo_wOH + H+ = Hfo_wOH2+
-	-log_k  7.29    # = pKa1,int
+	-log_k 7.29 # = pKa1,int
 
 	Hfo_wOH = Hfo_wO- + H+
-	-log_k  -8.93   # = -pKa2,int
+	-log_k -8.93 # = -pKa2,int
 ###############################################
 # CATIONS #
 ###############################################
@@ -1450,52 +1454,52 @@ SURFACE_SPECIES
 #
 # Calcium
 	Hfo_sOH + Ca+2 = Hfo_sOHCa+2
-	-log_k  4.97
+	-log_k 4.97
 
 	Hfo_wOH + Ca+2 = Hfo_wOCa+ + H+
 	-log_k -5.85
 # Strontium
 	Hfo_sOH + Sr+2 = Hfo_sOHSr+2
-	-log_k  5.01
+	-log_k 5.01
 
 	Hfo_wOH + Sr+2 = Hfo_wOSr+ + H+
 	-log_k -6.58
 
-	Hfo_wOH + Sr+2 + H2O = Hfo_wOSrOH + 2H+
+	Hfo_wOH + Sr+2 + H2O = Hfo_wOSrOH + 2 H+
 	-log_k -17.6
 # Barium
 	Hfo_sOH + Ba+2 = Hfo_sOHBa+2
-	-log_k  5.46
+	-log_k 5.46
 
 	Hfo_wOH + Ba+2 = Hfo_wOBa+ + H+
-	-log_k  -7.2    # table 10.5
+	-log_k -7.2 # table 10.5
 #
 # Cations from table 10.2
 #
 # Cadmium
 	Hfo_sOH + Cd+2 = Hfo_sOCd+ + H+
-	-log_k  0.47
+	-log_k 0.47
 
 	Hfo_wOH + Cd+2 = Hfo_wOCd+ + H+
-	-log_k  -2.91
+	-log_k -2.91
 # Zinc
 	Hfo_sOH + Zn+2 = Hfo_sOZn+ + H+
-	-log_k  0.99
+	-log_k 0.99
 
 	Hfo_wOH + Zn+2 = Hfo_wOZn+ + H+
-	-log_k  -1.99
+	-log_k -1.99
 # Copper
 	Hfo_sOH + Cu+2 = Hfo_sOCu+ + H+
-	-log_k  2.89
+	-log_k 2.89
 
 	Hfo_wOH + Cu+2 = Hfo_wOCu+ + H+
-	-log_k  0.6	# table 10.5
+	-log_k 0.6 # table 10.5
 # Lead
 	Hfo_sOH + Pb+2 = Hfo_sOPb+ + H+
-	-log_k  4.65
+	-log_k 4.65
 
 	Hfo_wOH + Pb+2 = Hfo_wOPb+ + H+
-	-log_k  0.3	# table 10.5
+	-log_k 0.3 # table 10.5
 #
 # Derived constants table 10.5
 #
@@ -1504,18 +1508,18 @@ SURFACE_SPECIES
 	-log_k -4.6
 # Manganese
 	Hfo_sOH + Mn+2 = Hfo_sOMn+ + H+
-	-log_k  -0.4    # table 10.5
+	-log_k -0.4 # table 10.5
 
 	Hfo_wOH + Mn+2 = Hfo_wOMn+ + H+
-	-log_k -3.5	# table 10.5
+	-log_k -3.5 # table 10.5
 # Iron, strong site: Appelo, Van der Weiden, Tournassat & Charlet, EST 36, 3096
 	Hfo_sOH + Fe+2 = Hfo_sOFe+ + H+
-	-log_k  -0.95
+	-log_k -0.95
 # Iron, weak site: Liger et al., GCA 63, 2939, re-optimized for D&M
 	Hfo_wOH + Fe+2 = Hfo_wOFe+ + H+
 	-log_k -2.98
 
-	Hfo_wOH + Fe+2 + H2O = Hfo_wOFeOH + 2H+
+	Hfo_wOH + Fe+2 + H2O = Hfo_wOFeOH + 2 H+
 	-log_k -11.55
 ###############################################
 # ANIONS #
@@ -1524,51 +1528,51 @@ SURFACE_SPECIES
 # Anions from table 10.6
 #
 # Phosphate
-	Hfo_wOH + PO4-3 + 3H+ = Hfo_wH2PO4 + H2O
-	-log_k  31.29
+	Hfo_wOH + PO4-3 + 3 H+ = Hfo_wH2PO4 + H2O
+	-log_k 31.29
 
-	Hfo_wOH + PO4-3 + 2H+ = Hfo_wHPO4- + H2O
-	-log_k  25.39
+	Hfo_wOH + PO4-3 + 2 H+ = Hfo_wHPO4- + H2O
+	-log_k 25.39
 
 	Hfo_wOH + PO4-3 + H+ = Hfo_wPO4-2 + H2O
-	-log_k  17.72
+	-log_k 17.72
 #
 # Anions from table 10.7
 #
 # Borate
 	Hfo_wOH + H3BO3 = Hfo_wH2BO3 + H2O
-	-log_k  0.62
+	-log_k 0.62
 #
 # Anions from table 10.8
 #
 # Sulfate
 	Hfo_wOH + SO4-2 + H+ = Hfo_wSO4- + H2O
-	-log_k  7.78
+	-log_k 7.78
 
 	Hfo_wOH + SO4-2 = Hfo_wOHSO4-2
-	-log_k  0.79
+	-log_k 0.79
 #
 # Derived constants table 10.10
 #
 	Hfo_wOH + F- + H+ = Hfo_wF + H2O
-	-log_k  8.7
+	-log_k 8.7
 
 	Hfo_wOH + F- = Hfo_wOHF-
-	-log_k  1.6
+	-log_k 1.6
 #
 # Carbonate: Van Geen et al., 1994 reoptimized for D&M model
 #
 	Hfo_wOH + CO3-2 + H+ = Hfo_wCO3- + H2O
-	-log_k  12.56
+	-log_k 12.56
 
-	Hfo_wOH + CO3-2 + 2H+= Hfo_wHCO3 + H2O
-	-log_k  20.62
+	Hfo_wOH + CO3-2 + 2 H+ = Hfo_wHCO3 + H2O
+	-log_k 20.62
 #
 # Silicate: Swedlund, P.J. and Webster, J.G., 1999. Water Research 33, 3413-3422.
 #
-	Hfo_wOH + H4SiO4 = Hfo_wH3SiO4 + H2O	; log_K   4.28
-	Hfo_wOH + H4SiO4 = Hfo_wH2SiO4- + H+ + H2O  ; log_K  -3.22
-	Hfo_wOH + H4SiO4 = Hfo_wHSiO4-2 + 2H+ + H2O ; log_K -11.69
+	Hfo_wOH + H4SiO4 = Hfo_wH3SiO4 + H2O	; log_K 4.28
+	Hfo_wOH + H4SiO4 = Hfo_wH2SiO4- + H+ + H2O; log_K -3.22
+	Hfo_wOH + H4SiO4 = Hfo_wHSiO4-2 + 2 H+ + H2O; log_K -11.69
 
 MEAN_GAMMAS
 CaCl2    Ca+2  1  Cl-    2
@@ -1610,15 +1614,15 @@ RATES
 
 Quartz
   -start
-1  REM  Specific rate k from Rimstidt and Barnes, 1980, GCA 44,1683
-2  REM  k = 10^-13.7 mol/m2/s (25 C), Ea = 90 kJ/mol
-3  REM  sp. rate * parm(2) due to salts (Dove and Rimstidt, MSA Rev. 29, 259)
-4  REM  PARM(1) = Specific area of Quartz, m^2/mol Quartz
-5  REM  PARM(2) = salt correction: (1 + 1.5 * c_Na (mM)), < 35
+1 REM Specific rate k from Rimstidt and Barnes, 1980, GCA 44,1683
+2 REM k = 10^-13.7 mol/m2/s (25 C), Ea = 90 kJ/mol
+3 REM sp. rate * parm(2) due to salts (Dove and Rimstidt, MSA Rev. 29, 259)
+4 REM PARM(1) = Specific area of Quartz, m^2/mol Quartz
+5 REM PARM(2) = salt correction: (1 + 1.5 * c_Na (mM)), < 35
 
 10 dif_temp = 1/TK - 1/298
 20 pk_w = 13.7 + 4700.4 * dif_temp
-40 moles = PARM(1) * M0 * PARM(2) * (M/M0)^0.67 * 10^-pk_w * (1 -  SR("Quartz"))
+40 moles = PARM(1) * M0 * PARM(2) * (M/M0)^0.67 * 10^-pk_w * (1 - SR("Quartz"))
 #			  Integrate...
 50 SAVE moles * TIME
   -end
@@ -1663,38 +1667,38 @@ Quartz
 
 K-feldspar
  -start
-1   REM Sverdrup and Warfvinge, 1995, mol m^-2 s^-1
-2   REM PARM(1) = Specific area of Kspar m^2/mol Kspar
-3   REM PARM(2) = Adjusts lab rate to field rate
-4   REM temp corr: from A&P, p. 162. E (kJ/mol) / R / 2.303 = H in H*(1/T-1/281)
-5   REM K-Feldspar parameters
-10  DATA 11.7, 0.5, 4e-6, 0.4, 500e-6, 0.15, 14.5, 0.14, 0.15, 13.1, 0.3
-20  RESTORE 10
-30  READ pK_H, n_H, lim_Al, x_Al, lim_BC, x_BC, pK_H2O, z_Al, z_BC, pK_OH, o_OH
-40  DATA 3500, 2000, 2500, 2000
-50  RESTORE 40
-60  READ e_H, e_H2O, e_OH, e_CO2
-70  pk_CO2 = 13
-80  n_CO2 = 0.6
+1 REM Sverdrup and Warfvinge, 1995, mol m^-2 s^-1
+2 REM PARM(1) = Specific area of Kspar m^2/mol Kspar
+3 REM PARM(2) = Adjusts lab rate to field rate
+4 REM temp corr: from A&P, p. 162 E (kJ/mol) / R / 2.303 = H in H*(1/T-1/281)
+5 REM K-Feldspar parameters
+10 DATA 11.7, 0.5, 4e-6, 0.4, 500e-6, 0.15, 14.5, 0.14, 0.15, 13.1, 0.3
+20 RESTORE 10
+30 READ pK_H, n_H, lim_Al, x_Al, lim_BC, x_BC, pK_H2O, z_Al, z_BC, pK_OH, o_OH
+40 DATA 3500, 2000, 2500, 2000
+50 RESTORE 40
+60 READ e_H, e_H2O, e_OH, e_CO2
+70 pk_CO2 = 13
+80 n_CO2 = 0.6
 100 REM Generic rate follows
 110 dif_temp = 1/TK - 1/281
-120 BC	  = ACT("Na+") + ACT("K+") + ACT("Mg+2") + ACT("Ca+2")
+120 BC = ACT("Na+") + ACT("K+") + ACT("Mg+2") + ACT("Ca+2")
 130 REM rate by H+
-140 pk_H	= pk_H + e_H * dif_temp
-150 rate_H   = 10^-pk_H * ACT("H+")^n_H / ((1 + ACT("Al+3") / lim_Al)^x_Al * (1 + BC / lim_BC)^x_BC)
+140 pk_H = pk_H + e_H * dif_temp
+150 rate_H = 10^-pk_H * ACT("H+")^n_H / ((1 + ACT("Al+3") / lim_Al)^x_Al * (1 + BC / lim_BC)^x_BC)
 160 REM rate by hydrolysis
-170 pk_H2O   = pk_H2O + e_H2O * dif_temp
+170 pk_H2O = pk_H2O + e_H2O * dif_temp
 180 rate_H2O = 10^-pk_H2O / ((1 + ACT("Al+3") / lim_Al)^z_Al * (1 + BC / lim_BC)^z_BC)
 190 REM rate by OH-
-200 pk_OH    = pk_OH + e_OH * dif_temp
-210 rate_OH  = 10^-pk_OH * ACT("OH-")^o_OH
+200 pk_OH = pk_OH + e_OH * dif_temp
+210 rate_OH = 10^-pk_OH * ACT("OH-")^o_OH
 220 REM rate by CO2
-230 pk_CO2   = pk_CO2 + e_CO2 * dif_temp
+230 pk_CO2 = pk_CO2 + e_CO2 * dif_temp
 240 rate_CO2 = 10^-pk_CO2 * (SR("CO2(g)"))^n_CO2
-250 rate	= rate_H + rate_H2O + rate_OH + rate_CO2
-260 area	= PARM(1) * M0 *(M/M0)^0.67
-270 rate	= PARM(2) * area * rate * (1-SR("K-feldspar"))
-280 moles    = rate * TIME
+250 rate = rate_H + rate_H2O + rate_OH + rate_CO2
+260 area = PARM(1) * M0 *(M/M0)^0.67
+270 rate = PARM(2) * area * rate * (1-SR("K-feldspar"))
+280 moles = rate * TIME
 290 SAVE moles
  -end
 
@@ -1738,38 +1742,38 @@ K-feldspar
 
 Albite
  -start
-1   REM Sverdrup and Warfvinge, 1995, mol m^-2 s^-1
-2   REM PARM(1) = Specific area of Albite m^2/mol Albite
-3   REM PARM(2) = Adjusts lab rate to field rate
-4   REM temp corr: from A&P, p. 162. E (kJ/mol) / R / 2.303 = H in H*(1/T-1/281)
-5   REM Albite parameters
-10  DATA 11.5, 0.5, 4e-6, 0.4, 500e-6, 0.2, 13.7, 0.14, 0.15, 11.8, 0.3
-20  RESTORE 10
-30  READ pK_H, n_H, lim_Al, x_Al, lim_BC, x_BC, pK_H2O, z_Al, z_BC, pK_OH, o_OH
-40  DATA 3500, 2000, 2500, 2000
-50  RESTORE 40
-60  READ e_H, e_H2O, e_OH, e_CO2
-70  pk_CO2 = 13
-80  n_CO2 = 0.6
+1 REM Sverdrup and Warfvinge, 1995, mol m^-2 s^-1
+2 REM PARM(1) = Specific area of Albite m^2/mol Albite
+3 REM PARM(2) = Adjusts lab rate to field rate
+4 REM temp corr: from A&P, p. 162 E (kJ/mol) / R / 2.303 = H in H*(1/T-1/281)
+5 REM Albite parameters
+10 DATA 11.5, 0.5, 4e-6, 0.4, 500e-6, 0.2, 13.7, 0.14, 0.15, 11.8, 0.3
+20 RESTORE 10
+30 READ pK_H, n_H, lim_Al, x_Al, lim_BC, x_BC, pK_H2O, z_Al, z_BC, pK_OH, o_OH
+40 DATA 3500, 2000, 2500, 2000
+50 RESTORE 40
+60 READ e_H, e_H2O, e_OH, e_CO2
+70 pk_CO2 = 13
+80 n_CO2 = 0.6
 100 REM Generic rate follows
 110 dif_temp = 1/TK - 1/281
-120 BC	  = ACT("Na+") + ACT("K+") + ACT("Mg+2") + ACT("Ca+2")
+120 BC = ACT("Na+") + ACT("K+") + ACT("Mg+2") + ACT("Ca+2")
 130 REM rate by H+
-140 pk_H	= pk_H + e_H * dif_temp
-150 rate_H   = 10^-pk_H * ACT("H+")^n_H / ((1 + ACT("Al+3") / lim_Al)^x_Al * (1 + BC / lim_BC)^x_BC)
+140 pk_H = pk_H + e_H * dif_temp
+150 rate_H = 10^-pk_H * ACT("H+")^n_H / ((1 + ACT("Al+3") / lim_Al)^x_Al * (1 + BC / lim_BC)^x_BC)
 160 REM rate by hydrolysis
-170 pk_H2O   = pk_H2O + e_H2O * dif_temp
+170 pk_H2O = pk_H2O + e_H2O * dif_temp
 180 rate_H2O = 10^-pk_H2O / ((1 + ACT("Al+3") / lim_Al)^z_Al * (1 + BC / lim_BC)^z_BC)
 190 REM rate by OH-
-200 pk_OH    = pk_OH + e_OH * dif_temp
-210 rate_OH  = 10^-pk_OH * ACT("OH-")^o_OH
+200 pk_OH = pk_OH + e_OH * dif_temp
+210 rate_OH = 10^-pk_OH * ACT("OH-")^o_OH
 220 REM rate by CO2
-230 pk_CO2   = pk_CO2 + e_CO2 * dif_temp
+230 pk_CO2 = pk_CO2 + e_CO2 * dif_temp
 240 rate_CO2 = 10^-pk_CO2 * (SR("CO2(g)"))^n_CO2
-250 rate	= rate_H + rate_H2O + rate_OH + rate_CO2
-260 area	= PARM(1) * M0 *(M/M0)^0.67
-270 rate	= PARM(2) * area * rate * (1-SR("Albite"))
-280 moles    = rate * TIME
+250 rate = rate_H + rate_H2O + rate_OH + rate_CO2
+260 area = PARM(1) * M0 *(M/M0)^0.67
+270 rate = PARM(2) * area * rate * (1-SR("Albite"))
+280 moles = rate * TIME
 290 SAVE moles
  -end
 
@@ -1777,7 +1781,7 @@ Albite
 #Calcite
 ########
 # Example of KINETICS data block for calcite rate,
-#   in mmol/cm2/s, Plummer et al., 1978, AJS 278, 179; Appelo et al., AG 13, 257.
+#   in mmol/cm2/s, Plummer et al., 1978, AJS 278, 179; Appelo et al., AG 13, 257
 # KINETICS 1
 # Calcite
 # -tol   1e-8
@@ -1788,16 +1792,16 @@ Albite
 
 Calcite
    -start
-1   REM   PARM(1) = specific surface area of calcite, cm^2/mol calcite
-2   REM   PARM(2) = exponent for M/M0
+1 REM PARM(1) = specific surface area of calcite, cm^2/mol calcite
+2 REM PARM(2) = exponent for M/M0
 
-10  si_cc = SI("Calcite")
-20  IF (M <= 0  and si_cc < 0) THEN GOTO 200
-30  k1 = 10^(0.198 - 444.0 / TK )
-40  k2 = 10^(2.84 - 2177.0 /TK )
-50  IF TC <= 25 THEN k3 = 10^(-5.86 - 317.0 / TK)
-60  IF TC > 25 THEN k3 = 10^(-1.1 - 1737.0 / TK )
-80  IF M0 > 0 THEN area = PARM(1)*M0*(M/M0)^PARM(2) ELSE area = PARM(1)*M
+10 si_cc = SI("Calcite")
+20 IF (M <= 0 and si_cc < 0) THEN GOTO 200
+30 k1 = 10^(0.198 - 444 / TK )
+40 k2 = 10^(2.84 - 2177 /TK )
+50 IF TC <= 25 THEN k3 = 10^(-5.86 - 317 / TK)
+60 IF TC > 25 THEN k3 = 10^(-1.1 - 1737 / TK )
+80 IF M0 > 0 THEN area = PARM(1)*M0*(M/M0)^PARM(2) ELSE area = PARM(1)*M
 110 rate = area * (k1 * ACT("H+") + k2 * ACT("CO2") + k3 * ACT("H2O"))
 120 rate = rate * (1 - 10^(2/3*si_cc))
 130 moles = rate * 0.001 * TIME # convert from mmol to mol
@@ -1822,18 +1826,18 @@ Calcite
 #		  -time 1 day in 10
 Pyrite
   -start
-1   REM	Williamson and Rimstidt, 1994
-2   REM	PARM(1) = log10(specific area), log10(m^2 per mole pyrite)
-3   REM	PARM(2) = exp for (M/M0)
-4   REM	PARM(3) = exp for O2
-5   REM	PARM(4) = exp for H+
+1 REM Williamson and Rimstidt, 1994
+2 REM PARM(1) = log10(specific area), log10(m^2 per mole pyrite)
+3 REM PARM(2) = exp for (M/M0)
+4 REM PARM(3) = exp for O2
+5 REM PARM(4) = exp for H+
 
-10  REM Dissolution in presence of DO
-20  if (M <= 0) THEN GOTO 200
-30  if (SI("Pyrite") >= 0) THEN GOTO 200
-40  log_rate = -8.19 + PARM(3)*LM("O2") + PARM(4)*LM("H+")
-50  log_area = PARM(1) + LOG10(M0) + PARM(2)*LOG10(M/M0)
-60  moles = 10^(log_area + log_rate) * TIME
+10 REM Dissolution in presence of DO
+20 if (M <= 0) THEN GOTO 200
+30 if (SI("Pyrite") >= 0) THEN GOTO 200
+40 log_rate = -8.19 + PARM(3)*LM("O2") + PARM(4)*LM("H+")
+50 log_area = PARM(1) + LOG10(M0) + PARM(2)*LOG10(M/M0)
+60 moles = 10^(log_area + log_rate) * TIME
 200 SAVE moles
   -end
 
@@ -1850,19 +1854,19 @@ Pyrite
 #		  -time 30 year in 15
 Organic_C
  -start
-1   REM	 Additive Monod kinetics for SOC (sediment organic carbon)
-2   REM	 Electron acceptors: O2, NO3, and SO4
+1 REM Additive Monod kinetics for SOC (sediment organic carbon)
+2 REM Electron acceptors: O2, NO3, and SO4
 
-10  if (M <= 0) THEN GOTO 200
-20  mO2   = MOL("O2")
-30  mNO3  = TOT("N(5)")
-40  mSO4  = TOT("S(6)")
-50  k_O2  = 1.57e-9    # 1/sec
-60  k_NO3 = 1.67e-11   # 1/sec
-70  k_SO4 = 1.e-13	# 1/sec
-80  rate  = k_O2 * mO2/(2.94e-4 + mO2)
-90  rate  = rate + k_NO3 * mNO3/(1.55e-4 + mNO3)
-100 rate  = rate + k_SO4 * mSO4/(1.e-4 + mSO4)
+10 if (M <= 0) THEN GOTO 200
+20 mO2 = MOL("O2")
+30 mNO3 = TOT("N(5)")
+40 mSO4 = TOT("S(6)")
+50 k_O2 = 1.57e-9 # 1/sec
+60 k_NO3 = 1.67e-11 # 1/sec
+70 k_SO4 = 1.e-13 # 1/sec
+80 rate = k_O2 * mO2/(2.94e-4 + mO2)
+90 rate = rate + k_NO3 * mNO3/(1.55e-4 + mNO3)
+100 rate = rate + k_SO4 * mSO4/(1.e-4 + mSO4)
 110 moles = rate * M * (M/M0) * TIME
 200 SAVE moles
  -end
@@ -1883,14 +1887,14 @@ Organic_C
 #		  -time 0.5 day in 10
 Pyrolusite
   -start
-10  if (M <= 0) THEN GOTO 200
-20  sr_pl = SR("Pyrolusite")
-30  if (sr_pl > 1) THEN GOTO 100
-40  REM sr_pl <= 1, undersaturated
-50  Fe_t = TOT("Fe(2)")
-60  if Fe_t < 1e-8 then goto 200
-70  moles = 6.98e-5 * Fe_t  * (M/M0)^0.67 * TIME * (1 - sr_pl)
-80  GOTO 200
+10 if (M <= 0) THEN GOTO 200
+20 sr_pl = SR("Pyrolusite")
+30 if (sr_pl > 1) THEN GOTO 100
+40 REM sr_pl <= 1, undersaturated
+50 Fe_t = TOT("Fe(2)")
+60 if Fe_t < 1e-8 then goto 200
+70 moles = 6.98e-5 * Fe_t * (M/M0)^0.67 * TIME * (1 - sr_pl)
+80 GOTO 200
 100 REM sr_pl > 1, supersaturated
 110 moles = 2e-3 * 6.98e-5 * (1 - sr_pl) * TIME
 200 SAVE moles * SOLN_VOL
@@ -1914,12 +1918,12 @@ Pyrolusite
 #  Calcite # Plummer, Wigley, Parkhurst 1978, AJS 278, 179-216.
 #  Quartz_PK # Palandri and Kharaka
 #  Quartz_Svd # Sverdrup
-#  Quartz_Hermanska # 
+#  Quartz_Hermanska #
 #  Quartz_Rimstidt_Barnes
 #  Montmorillonite # Na, K, Mg, Ca exchange, Hermanska rate for the TOT layer
 #
 PHASES # defined for formulas and affinities of kinetic (mostly) dissolving minerals
-#        Unless noted otherwise, data from ThermoddemV1.10_15Dec2020.dat, 
+#        Unless noted otherwise, data from ThermoddemV1.10_15Dec2020.dat,
 #           tidied with lsp.exe from https://phreeplot.org/lsp/lsp.html
 
 Actinolite # Hornblende, Ferroactinolite
@@ -2692,31 +2696,31 @@ Wollastonite    -6.97   700             56      0.4     0       0
 # 20 rate = RATE_PK("Albite")
 # 30 IF M > 0 THEN area = M * parm(2) * parm(3) * (M/M0)^parm(4) ELSE area = 0
 # 40 SAVE area * rate * affinity * TIME
-# -end 
+# -end
 
 # KINETICS 1
 # Albite_PK
-# -formula NaAlSi3O8; -parms  0  1  1  0.67
+# -formula NaAlSi3O8; -parms 0 1 1 0.67
 # -m0 1; -time 1 # default
 # END
 
 # SOLUTION 1
-# PHASES 
-  # Fix_pH; H+ = H+ 
-  # LiBr; LiBr = Li+ + Br-; -log_k -20  # (very) unsoluble phase with base cation and acid anion, permits to use HBr or LiOH as reactant 
+# PHASES
+  # Fix_pH; H+ = H+
+  # LiBr; LiBr = Li+ + Br-; -log_k -20 # (very) unsoluble phase with base cation and acid anion, permits to use HBr or LiOH as reactant
 # SELECTED_OUTPUT 1
-        # -file kinetic_rates_pH.inc 
-        # -reset false 
-# USER_PUNCH 1    # write out the pH's to equilibrate... 
+        # -file kinetic_rates_pH.inc
+        # -reset false
+# USER_PUNCH 1    # write out the pH's to equilibrate...
         # 10 FOR i = 0 to 14 STEP 0.5
-        # 20      punch EOL$ + 'USE solution 1' 
-        # 30      punch EOL$ + 'EQUILIBRIUM_PHASES 1' 
-        # 40      punch EOL$ + ' LiBr' 
-        # 50      punch EOL$ + ' Fix_pH ' + TRIM(STR$(-i)) + ' LiOH 10' # ...or HBr as reactant 
-        # 60      punch EOL$ + 'USE kinetics 1' 
-        # 70      punch EOL$ + 'END' 
-        # 80 NEXT i 
-# END 
+        # 20      punch EOL$ + 'USE solution 1'
+        # 30      punch EOL$ + 'EQUILIBRIUM_PHASES 1'
+        # 40      punch EOL$ + ' LiBr'
+        # 50      punch EOL$ + ' Fix_pH ' + TRIM(STR$(-i)) + ' LiOH 10' # ...or HBr as reactant
+        # 60      punch EOL$ + 'USE kinetics 1'
+        # 70      punch EOL$ + 'END'
+        # 80 NEXT i
+# END
 
 # PRINT; -reset false
 # SELECTED_OUTPUT 1; -active false
@@ -2725,7 +2729,7 @@ Wollastonite    -6.97   700             56      0.4     0       0
 # -axis_scale x_axis 0 14
 # 10 graph_x -la("H+")
 # 20 graph_sy log10(tot("Al"))
-# INCLUDE$ kinetic_rates_pH.inc 
+# INCLUDE$ kinetic_rates_pH.inc
 # END
 
 # RATES
@@ -2735,18 +2739,18 @@ Wollastonite    -6.97   700             56      0.4     0       0
 # 20 rate = RATE_SVD("Albite")
 # 30 IF M > 0 THEN area = M * parm(2) * parm(3) * (M/M0)^parm(4) ELSE area = 0
 # 40 SAVE area * rate * affinity * TIME
-# -end 
+# -end
 
 # KINETICS 1
 # Albite_Svd
-# -formula NaAlSi3O8; -parms  0  1  20  0.67 # roughness = 20
+# -formula NaAlSi3O8; -parms 0 1 20 0.67 # roughness = 20
 # USER_GRAPH 1; -headings pH Sverdup*20
 # INCLUDE$ kinetic_rates_pH.inc
 # END
 
 # KINETICS 1
 # Albite # from Sverdrup and Warfvinge, 1995
-# -formula NaAlSi3O8; -parms  1  20 # roughness = 20
+# -formula NaAlSi3O8; -parms 1 20 # roughness = 20
 # USER_GRAPH 1; -headings pH Sverdup`95*20
 # INCLUDE$ kinetic_rates_pH.inc
 # END
@@ -2758,18 +2762,18 @@ Wollastonite    -6.97   700             56      0.4     0       0
 # 20 rate = RATE_HERMANSKA("Albite")
 # 30 IF M > 0 THEN area = M * parm(2) * parm(3) * (M/M0)^parm(4) ELSE area = 0
 # 40 SAVE area * rate * affinity * TIME
-# -end 
+# -end
 
 # KINETICS 1
 # Albite_Hermanska
-# -formula NaAlSi3O8; -parms  0  1  1  0.67
+# -formula NaAlSi3O8; -parms 0 1 1 0.67
 # USER_GRAPH 1; -headings pH Hermanska
 # INCLUDE$ kinetic_rates_pH.inc
 # END
 
 # USE solution 1
 # REACTION_TEMPERATURE 1; 25 25 in 21
-# USER_GRAPH 1; -headings Albite_data 
+# USER_GRAPH 1; -headings Albite_data
 # 10 data 1.1, 2.05, 2.45, 2.9, 3, 3.5, 4.1, 5.1, 5.35, 5.47, 5.63, 5.63, 5.73, 7.73, 9.95, 9.95, 9.95, 10.6, 11.2, 11.55, 12.3
 # 20 data -10.25, -10.55, -10.82, -11.25, -11.1, -11.4, -11.47, -11.82, -11.75, -11.65, -11.83, -11.92, -11.92, -11.83, -10.97, -11.05, -11.13, -10.95, -10.55, -10.6, -10.38 # Chou, L., Wollast, R., 1985. Steady-state kinetics and dissolution mechanisms of albite. Am. J. Sci. 285, 963�993.
 # 30 restore 10 : dim ph(21) : for i = 1 to step_no : read ph(i) : next i
@@ -2791,13 +2795,13 @@ Wollastonite    -6.97   700             56      0.4     0       0
 # 20 rate = RATE_PK("calcite")
 # 30 IF M > 0 THEN area = M * parm(2) * parm(3) * (M/M0)^parm(4) ELSE area = 0
 # 40 SAVE area * rate * affinity * TIME
-# -end 
+# -end
 
 # SOLUTION 1
 # pH 7 charge; C(4) 1 CO2(g) -2.5
 # KINETICS 1
 # calcite_PK
-# -formula CaCO3; -parms  0  1e-2  1  0.67
+# -formula CaCO3; -parms 0 1e-2 1 0.67
 # -time 0.1 10*1 hour
 # INCREMENTAL_REACTIONS true
 # USER_GRAPH 2; -headings h Palandri_SI(CO2_g).=.-2.5
@@ -2844,7 +2848,7 @@ Wollastonite    -6.97   700             56      0.4     0       0
 # 20 rate = RATE_PK("Quartz")
 # 30 IF M > 0 THEN area = M * parm(2) * parm(3) * (M/M0)^parm(4) ELSE area = 0
 # 40 SAVE area * rate * affinity * TIME
-# -end 
+# -end
 
 # SOLUTION 1
 # pH 7 charge
@@ -2860,13 +2864,13 @@ Wollastonite    -6.97   700             56      0.4     0       0
 # END
 
 # RATES
-# Quartz_Hermanska # 
+# Quartz_Hermanska #
 # 5  REM PARMS: 1 affinity, 2 m^2/mol, 3 roughness, 4 exponent
 # 10 if parm(1) = 1 then affinity = 1 else affinity = 1 - SR("Quartz") : if affinity < parm(1) then SAVE 0 : END
 # 20 rate = RATE_HERMANSKA("Quartz")
 # 30 IF M > 0 THEN area = M * parm(2) * parm(3) * (M/M0)^parm(4) ELSE area = 0
 # 40 SAVE area * rate * affinity * TIME
-# -end 
+# -end
 
 # USE solution 1
 # KINETICS 1
@@ -2885,7 +2889,7 @@ Wollastonite    -6.97   700             56      0.4     0       0
 # 20 rate = RATE_SVD("Quartz")
 # 30 IF M > 0 THEN area = M * parm(2) * parm(3) * (M/M0)^parm(4) ELSE area = 0
 # 40 SAVE area * rate * affinity * TIME
-# -end 
+# -end
 
 # USE solution 1
 # KINETICS 1
@@ -2939,12 +2943,12 @@ Wollastonite    -6.97   700             56      0.4     0       0
 # END
 
 # # Example input file for calculating kinetic dissolution of Montmorillonite,
-# # a solid solution with exchangeable cations reacting fast;
+# # a solid solution with exchangeable cations reacting fast
 # # their ratios are related to the changing solution composition,
 # # and their amounts are connected to the kinetic reacting TOT layer.
 # #
 # # The affinity is related to a solid solution member, given by the fraction of the
-# # exchangeable cation (here Na+ or Ca+2). For the Gapon exchange formula, 
+# # exchangeable cation (here Na+ or Ca+2). For the Gapon exchange formula,
 # # the exchange species and their log_k`s are from the solid solution members in ThermoddemV1
 # # For the Gaines Thomas formula, the Mg+2 and Ca+2 species are redefined.
 # # It also shows how the default X exchanger can be invkoed.
@@ -2973,17 +2977,17 @@ Wollastonite    -6.97   700             56      0.4     0       0
 
 # 30 IF M > 0 THEN area = M * parm(2) * parm(3) * (M/M0)^parm(4) ELSE area = 0
 # 40 SAVE area * rate * affinity * TIME
-# -end 
+# -end
 
 # EXCHANGE_MASTER_SPECIES
 # X_montm_mg   X_montm_mg-0.34
 # EXCHANGE_SPECIES
 # # The Gapon formulation is easiest...
               # X_montm_mg-0.34 =  X_montm_mg-0.34
-# 0.34 Na+  +   X_montm_mg-0.34 = Na0.34X_montm_mg; log_k -3.411 #  0     # 
-# 0.34 K+   +   X_montm_mg-0.34 =  K0.34X_montm_mg; log_k -2.830 #  0.581 # 
-# 0.17 Mg+2 +   X_montm_mg-0.34 = Mg0.17X_montm_mg; log_k -3.708 # -0.297 # 
-# 0.17 Ca+2 +   X_montm_mg-0.34 = Ca0.17X_montm_mg; log_k -4.222 # -0.811 # 
+# 0.34 Na+  +   X_montm_mg-0.34 = Na0.34X_montm_mg; log_k -3.411 # 0 #
+# 0.34 K+   +   X_montm_mg-0.34 =  K0.34X_montm_mg; log_k -2.83 # 0.581 #
+# 0.17 Mg+2 +   X_montm_mg-0.34 = Mg0.17X_montm_mg; log_k -3.708 # -0.297 #
+# 0.17 Ca+2 +   X_montm_mg-0.34 = Ca0.17X_montm_mg; log_k -4.222 # -0.811 #
 
 # # # The divalent cations have rather low log_k, cf. A&P, p.254, log_k Ca0.5X ~ log_k KX
 # # # uncomment the following lines to see the effect...
@@ -3004,8 +3008,8 @@ Wollastonite    -6.97   700             56      0.4     0       0
 # # 0.17 Mg+2 +   X_montm_mg-0.34 = Mg0.17X_montm_mg; log_k -3.708e10
 # # 0.17 Ca+2 +   X_montm_mg-0.34 = Ca0.17X_montm_mg; log_k -4.222e10
 # # # write the Gaines-Thomas formulas...
-# # 0.34 Mg+2 + 2  X_montm_mg-0.34 = Mg0.34X_montm_mg2 ; log_k -7.416 # -0.297 # 
-# # 0.34 Ca+2 + 2  X_montm_mg-0.34 = Ca0.34X_montm_mg2 ; log_k -8.444 # -0.811 # 
+# # 0.34 Mg+2 + 2  X_montm_mg-0.34 = Mg0.34X_montm_mg2 ; log_k -7.416 # -0.297 #
+# # 0.34 Ca+2 + 2  X_montm_mg-0.34 = Ca0.34X_montm_mg2 ; log_k -8.444 # -0.811 #
 
 # # # The default exchanger X can be used, uncomment the follwing lines
 # # # redefine f_Na in the rate...
@@ -3017,7 +3021,7 @@ Wollastonite    -6.97   700             56      0.4     0       0
 # # 20 rate = RATE_HERMANSKA("Montmorillonite") / f_Na
 # # 30 IF M > 0 THEN area = M * parm(2) * parm(3) * (M/M0)^parm(4) ELSE area = 0
 # # 40 SAVE area * rate * affinity * TIME
-# # -end 
+# # -end
 # # # adapt log_k`s of the solids with default exchanger X:
 # # PHASES
 # # Montmorillonite(MgK)
@@ -3033,7 +3037,7 @@ Wollastonite    -6.97   700             56      0.4     0       0
 # END
 
 # SOLUTION 1
-# pH 7 charge; 
+# pH 7 charge
 # Na 1e-5
 # K  1e-5
 # Mg 1e-5
@@ -3069,7 +3073,7 @@ Wollastonite    -6.97   700             56      0.4     0       0
 # X_montm_mg Montmorillonite kin 1; -equil 99 # comment in KINETICS: # X_montm_mg -1
 # # X Montmorillonite kin 0.34; -equil 99 # default exchanger X, comment in KINETICS: # X_montm_mg -1
 # KINETICS 1
-# Montmorillonite 
+# Montmorillonite
 # -formula Mg0.34Al1.66Si4O10(OH)2 1 # X_montm_mg -1
 # -m  4e-2
 # -parms 0  2.5e5 1 0.67
@@ -3088,20 +3092,20 @@ Wollastonite    -6.97   700             56      0.4     0       0
 # 20 GRAPH_Y TOT("Na"), TOT("K"), mg, ca
 # 30 GRAPH_SY (4e-2 - kin("Montmorillonite")) * 1e3
 # END
-# USE solution 99; REACTION 
+# USE solution 99; REACTION
 # USER_GRAPH 4; -connect_simulations false; -headings Solution_99
 # 1 t = get(1)
-# 10 plot_xy t, tot("Na"), symbol = Circle , symbol_size = 15, color = Red 
-# 20 plot_xy t, tot("K"),  symbol = Circle , symbol_size = 15, color = Green 
-# 30 plot_xy t, tot("Mg"), symbol = Circle , symbol_size = 15, color = Blue  
-# 40 plot_xy t, tot("Ca"), symbol = Circle , symbol_size = 15, color = Orange 
+# 10 plot_xy t, tot("Na"), symbol = Circle , symbol_size = 15, color = Red
+# 20 plot_xy t, tot("K"),  symbol = Circle , symbol_size = 15, color = Green
+# 30 plot_xy t, tot("Mg"), symbol = Circle , symbol_size = 15, color = Blue
+# 40 plot_xy t, tot("Ca"), symbol = Circle , symbol_size = 15, color = Orange
 
 # =============================================================================================
-#(a) means amorphous. (d) means disordered, or less crystalline. 
-#(14A) refers to 14 angstrom spacing of clay planes. FeS(ppt), 
-#precipitated, indicates an initial precipitate that is less crystalline. 
+#(a) means amorphous. (d) means disordered, or less crystalline.
+#(14A) refers to 14 angstrom spacing of clay planes. FeS(ppt),
+#precipitated, indicates an initial precipitate that is less crystalline.
 #Zn(OH)2(e) indicates a specific crystal form, epsilon.
-# ============================================================================================= 
+# =============================================================================================
 # For the reaction aA + bB = cC + dD,
 #   with delta_v = c*Vm(C) + d*Vm(D) - a*Vm(A) - b*Vm(B),
 # PHREEQC adds the pressure term to log_k: -= delta_v * (P - 1) / (2.3RT).
@@ -3157,4 +3161,4 @@ Wollastonite    -6.97   700             56      0.4     0       0
 #
 # =============================================================================================
 # It remains the responsibility of the user to check the calculated results, for example with
-#   measured solubilities as a function of (P, T).
\ No newline at end of file
+#   measured solubilities as a function of (P, T).
diff --git a/pitzer.dat b/pitzer.dat
index fa4ef2e8..66e86614 100644
--- a/pitzer.dat
+++ b/pitzer.dat
@@ -1,42 +1,46 @@
+# File 1 = C:\GitPrograms\phreeqc3-1\database\pitzer.dat, 07/05/2024  14:37, 1032 lines, 37439 bytes, md5=8c8a391e10b8f6a9fabafe33d779565e
+# Created 17 May 2024 14:30:44
+# c:\3rdParty\lsp\lsp.exe  -f2 -k="asis" -ts "pitzer.dat"
+
 # Pitzer.DAT for calculating temperature and pressure dependence of reactions, and the specific conductance and viscosity of the solution, using
 #   diffusion coefficients of species, molal volumina of aqueous species and minerals, and critical temperatures and pressures of gases used in Peng-Robinson's EOS.
 # Details are given at the end of this file.
 
 SOLUTION_MASTER_SPECIES
-Alkalinity	CO3-2	1	Ca0.5(CO3)0.5	50.05
-B		B(OH)3	0	B		10.81
-Ba		Ba+2	0	Ba		137.33
-Br		Br-	0	Br		79.904
-C		CO3-2	2	HCO3		12.0111
-C(4)		CO3-2	2	HCO3		12.0111
-Ca		Ca+2	0	Ca		40.08
-Cl		Cl-	0	Cl		35.453
-E		e-	0	0.0		0.0
-Fe		Fe+2	0	Fe		55.847
-H		H+	-1	H		1.008
-H(1)		H+	-1	0.0
-K		K+	0	K		39.0983
-Li		Li+	0	Li		6.941
-Mg		Mg+2	0	Mg		24.305
-Mn		Mn+2	0	Mn		54.938
-Na		Na+	0	Na		22.9898
-O		H2O	0	O		16.00
-O(-2)		H2O	0	0.0
-S		SO4-2	0	SO4		32.064
-S(6)		SO4-2	0	SO4
-Si		H4SiO4	0	SiO2		28.0843
-Sr		Sr+2	0	Sr		87.62
-# redox-uncoupled gases	
-Hdg		Hdg	0	Hdg		2.016 # H2 gas
-Oxg		Oxg	0	Oxg		32 # Oxygen gas
-Mtg		Mtg	0	Mtg		16.032 # CH4 gas
-Sg		H2Sg	0	H2Sg		32.064 # H2S gas
-Ntg		Ntg	0	Ntg		28.0134 # N2 gas
+Alkalinity  CO3-2   1   Ca0.5(CO3)0.5   50.05
+B           B(OH)3  0   B               10.81
+Ba          Ba+2    0   Ba              137.33
+Br          Br-     0   Br              79.904
+C           CO3-2   2   HCO3            12.0111
+C(4)        CO3-2   2   HCO3            12.0111
+Ca          Ca+2    0   Ca              40.08
+Cl          Cl-     0   Cl              35.453
+E           e-      1   0.0             0.0
+Fe          Fe+2    0   Fe              55.847
+H           H+      -1  H               1.008
+H(1)        H+      -1  0.0
+K           K+      0   K               39.0983
+Li          Li+     0   Li              6.941
+Mg          Mg+2    0   Mg              24.305
+Mn          Mn+2    0   Mn              54.938
+Na          Na+     0   Na              22.9898
+O           H2O     0   O               16.00
+O(-2)       H2O     0   0.0
+S           SO4-2   0   SO4             32.064
+S(6)        SO4-2   0   SO4
+Si          H4SiO4  0   SiO2            28.0843
+Sr          Sr+2    0   Sr              87.62
+# redox-uncoupled gases 
+Hdg         Hdg     0   Hdg             2.016   # H2 gas
+Oxg         Oxg     0   Oxg             32      # Oxygen gas
+Mtg         Mtg     0   Mtg             16.032  # CH4 gas
+Sg          H2Sg    0   H2Sg            32.064  # H2S gas
+Ntg         Ntg     0   Ntg             28.0134 # N2 gas
 
 SOLUTION_SPECIES
 H+ = H+
-	-viscosity  9.35e-2  -8.31e-2  2.487e-2  4.49e-4  2.01e-2  1.570 # for viscosity parameters see ref. 4
-	-dw	9.31e-9  823  5.55  0  3.07  24.01  0
+	-viscosity 9.35e-2 -8.31e-2 2.487e-2 4.49e-4 2.01e-2 1.57 # for viscosity parameters see ref. 4
+	-dw 9.31e-9 823 5.55 0 3.07 24.01 0
 #		Dw(25 C) dw_T  a     a2 visc  a3    a_v_dif
 # Dw(TK) = 9.31e-9 * exp(823 / TK - 823 / 298.15) * viscos_0_25 / viscos_0_tc
 # a = DH ion size, a2 = exponent, visc = viscosity exponent, a3(H+) = 24.01 = new dw calculation from A.D. 2024, a_v_dif = exponent in (viscos_0_tc / viscos)^a_v_dif
@@ -49,130 +53,130 @@ H+ = H+
 # If a_v_dif <> 0, Dw(TK) *= (viscos_0_tc / viscos)^a_v_dif in TRANSPORT.
 e- = e-
 H2O = H2O
-	-dw	2.299e-9  -254
+	-dw 2.299e-9 -254
 Li+ = Li+
-	-Vm	-0.419  -0.069  13.16  -2.78  0.416  0  0.296  -12.4  -2.74e-3  1.26 # The apparent volume parameters are defined in ref. 1 & 2. For Li+ additional data from Ellis, 1968, J. Chem. Soc. A, 1138
-	-viscosity  0.162  -2.45e-2  3.73e-2  9.7e-4  8.1e-4  2.087 # < 10 M LiCl
-	-dw	1.03e-9  -14  4.03  0.8341  1.679
+	-Vm -0.419 -0.069 13.16 -2.78 0.416 0 0.296 -12.4 -2.74e-3 1.26 # The apparent volume parameters are defined in ref. 1 & 2 For Li+ additional data from Ellis, 1968, J. Chem. Soc. A, 1138
+	-viscosity 0.162 -2.45e-2 3.73e-2 9.7e-4 8.1e-4 2.087 # < 10 M LiCl
+	-dw 1.03e-9 -14 4.03 0.8341 1.679
 Na+ = Na+
-	-Vm	2.28  -4.38  -4.1  -0.586  0.09  4  0.3  52  -3.33e-3  0.566
+	-Vm 2.28 -4.38 -4.1 -0.586 0.09 4 0.3 52 -3.33e-3 0.566
 # for calculating densities (rho) when I > 3...
 	# -Vm   2.28  -4.38  -4.1  -0.586  0.09  4  0.3  52  -3.33e-3  0.45
-	-viscosity  0.1387  -8.66e-2  1.25e-2  1.45e-2  7.5e-3  1.062
-	-dw	1.33e-9  75  3.627  0  0.7037
+	-viscosity 0.1387 -8.66e-2 1.25e-2 1.45e-2 7.5e-3 1.062
+	-dw 1.33e-9 75 3.627 0 0.7037
 K+ = K+
-	-Vm     3.322  -1.473  6.534  -2.712  9.06e-2  3.5  0  29.7  0  1
-	-viscosity  0.116  -0.191  1.52e-2  1.40e-2  2.59e-2  0.9028
-	-dw	1.96e-9  254  3.484  0  0.1964
+	-Vm 3.322 -1.473 6.534 -2.712 9.06e-2 3.5 0 29.7 0 1
+	-viscosity 0.116 -0.191 1.52e-2 1.4e-2 2.59e-2 0.9028
+	-dw 1.96e-9 254 3.484 0 0.1964
 Mg+2 = Mg+2
-	-Vm     -1.410  -8.6  11.13  -2.39  1.332  5.5  1.29  -32.9  -5.86e-3  1
-	-viscosity  0.426  0  0  1.66e-3  4.32e-3  2.461
-	-dw	0.705e-9  -4  5.569  0  1.047
+	-Vm -1.41 -8.6 11.13 -2.39 1.332 5.5 1.29 -32.9 -5.86e-3 1
+	-viscosity 0.426 0 0 1.66e-3 4.32e-3 2.461
+	-dw 0.705e-9 -4 5.569 0 1.047
 Ca+2 = Ca+2
-	-Vm     -0.3456  -7.252  6.149  -2.479  1.239  5  1.60  -57.1  -6.12e-3  1 # The apparent volume parameters are defined in ref. 1 & 2
-	-viscosity  0.359  -0.158  4.2e-2  1.5e-3  8.04e-3  2.30 # ref. 4, CaCl2 < 6 M
-	-dw	0.792e-9  34  5.411  0  1.046
+	-Vm -0.3456 -7.252 6.149 -2.479 1.239 5 1.6 -57.1 -6.12e-3 1 # The apparent volume parameters are defined in ref. 1 & 2
+	-viscosity 0.359 -0.158 4.2e-2 1.5e-3 8.04e-3 2.3 # ref. 4, CaCl2 < 6 M
+	-dw 0.792e-9 34 5.411 0 1.046
 Sr+2 = Sr+2
-	-Vm  -1.57e-2  -10.15  10.18  -2.36  0.860  5.26  0.859  -27.0  -4.1e-3  1.97
-	-viscosity  0.472  -0.252  5.51e-3  3.67e-3  0  1.876
-	-dw	0.794e-9  160  0.680  0.767  1e-9  0.912
+	-Vm -1.57e-2 -10.15 10.18 -2.36 0.86 5.26 0.859 -27 -4.1e-3 1.97
+	-viscosity 0.472 -0.252 5.51e-3 3.67e-3 0 1.876
+	-dw 0.794e-9 160 0.68 0.767 1e-9 0.912
 Ba+2 = Ba+2
-	-Vm	2.063  -10.06  1.9534  -2.36  0.4218  5  1.58  -12.03  -8.35e-3  1
-	-viscosity  0.338  -0.227  1.39e-2  3.07e-2  0  0.768
-	-dw	0.848e-9  174  10.53  0  3.0
+	-Vm 2.063 -10.06 1.9534 -2.36 0.4218 5 1.58 -12.03 -8.35e-3 1
+	-viscosity 0.338 -0.227 1.39e-2 3.07e-2 0 0.768
+	-dw 0.848e-9 174 10.53 0 3
 Mn+2 = Mn+2
-	-Vm	-1.10  -8.03  4.08  -2.45  1.4  6  8.07  0  -1.51e-2  0.118 # ref. 2
-	-dw	0.688e-9
+	-Vm -1.1 -8.03 4.08 -2.45 1.4 6 8.07 0 -1.51e-2 0.118 # ref. 2
+	-dw 0.688e-9
 Fe+2 = Fe+2
-	-Vm	-0.3255  -9.687  1.536  -2.379  0.3033  6  -4.21e-2  39.7  0  1
-	-dw	0.719e-9
+	-Vm -0.3255 -9.687 1.536 -2.379 0.3033 6 -4.21e-2 39.7 0 1
+	-dw 0.719e-9
 Cl- = Cl-
-	-Vm     4.465  4.801  4.325  -2.847  1.748  0  -0.331  20.16  0  1
-	-viscosity   0  0  0  0  0  0  1 # the reference solute
-	-dw	2.033e-9  216  3.160  0.2071  0.7432
+	-Vm 4.465 4.801 4.325 -2.847 1.748 0 -0.331 20.16 0 1
+	-viscosity 0 0 0 0 0 0 1 # the reference solute
+	-dw 2.033e-9 216 3.16 0.2071 0.7432
 CO3-2 = CO3-2
-	-Vm	8.569  -10.40  -19.38  3e-4  4.61  0  2.99  0  -3.23e-2  0.872
-	-viscosity  0  0.296  3.63e-2  2e-4  -1.90e-2  1.881  -1.754
-	-dw  0.955e-9  -60  2.257  0.1022  0.4136
+	-Vm 8.569 -10.4 -19.38 3e-4 4.61 0 2.99 0 -3.23e-2 0.872
+	-viscosity 0 0.296 3.63e-2 2e-4 -1.9e-2 1.881 -1.754
+	-dw 0.955e-9 -60 2.257 0.1022 0.4136
 SO4-2 = SO4-2
-	-Vm  -7.77  43.17  176  -51.45  3.794  0  4.97  20.5  -5.77e-2  0.45
-	-viscosity  -4.10e-2  0.1735  1.308e-2  2.16e-4  2.83e-2  3.375  0.210
-	-dw	1.07e-9  -63  0.397  0.982  1.01
+	-Vm -7.77 43.17 176 -51.45 3.794 0 4.97 20.5 -5.77e-2 0.45
+	-viscosity -4.1e-2 0.1735 1.308e-2 2.16e-4 2.83e-2 3.375 0.21
+	-dw 1.07e-9 -63 0.397 0.982 1.01
 B(OH)3 = B(OH)3
-	-Vm	7.0643   8.8547   3.5844   -3.1451 -.2000  # supcrt
-	-dw	1.1e-9
+	-Vm 7.0643 8.8547 3.5844 -3.1451 -.2 # supcrt
+	-dw 1.1e-9
 Br- = Br-
-	-Vm	6.72  2.85  4.21  -3.14  1.38  0  -9.56e-2  7.08  -1.56e-3  1
-	-viscosity  -1.16e-2  -5.23e-2  5.54e-2  1.22e-2  0.119  0.9969  0.818
-	-dw	 2.01e-9  139  2.949  0  1.321
+	-Vm 6.72 2.85 4.21 -3.14 1.38 0 -9.56e-2 7.08 -1.56e-3 1
+	-viscosity -1.16e-2 -5.23e-2 5.54e-2 1.22e-2 0.119 0.9969 0.818
+	-dw 2.01e-9 139 2.949 0 1.321
 H4SiO4 = H4SiO4
-	-Vm	10.5  1.7  20  -2.7  0.1291 # supcrt + 2*H2O in a1
-	-dw	1.10e-9
+	-Vm 10.5 1.7 20 -2.7 0.1291 # supcrt  2*H2O in a1
+	-dw 1.1e-9
 # redox-uncoupled gases
 Hdg = Hdg # H2
-	-Vm	6.52  0.78  0.12 # supcrt
-	-dw	5.13e-9
+	-Vm 6.52 0.78 0.12 # supcrt
+	-dw 5.13e-9
 Oxg = Oxg # O2
-	-Vm	5.7889  6.3536  3.2528  -3.0417   -0.3943 # supcrt
-	-dw	2.35e-9
+	-Vm 5.7889 6.3536 3.2528 -3.0417 -0.3943 # supcrt
+	-dw 2.35e-9
 Mtg = Mtg # CH4
-	-Vm	9.01  -1.11  0  -1.85  -1.50 # Hnedkovsky et al., 1996, JCT 28, 125
-	-dw	1.85e-9
+	-Vm 9.01 -1.11 0 -1.85 -1.5 # Hnedkovsky et al., 1996, JCT 28, 125
+	-dw 1.85e-9
 Ntg = Ntg # N2
-	-Vm	7 # Pray et al., 1952, IEC 44. 1146
-	-dw	1.96e-9  -90 # Cadogan et al. 2014, JCED 59, 519
+	-Vm 7 # Pray et al., 1952, IEC 44 1146
+	-dw 1.96e-9 -90 # Cadogan et al. 2014, JCED 59, 519
 H2Sg = H2Sg # H2S
-        -Vm	1.39  28.3  0  -7.22  -0.59 # Hnedkovsky et al., 1996, JCT 28, 125
-	-dw	2.1e-9
+        -Vm 1.39 28.3 0 -7.22 -0.59 # Hnedkovsky et al., 1996, JCT 28, 125
+	-dw 2.1e-9
 # aqueous species
 H2O = OH- + H+
-	-analytic  293.29227  0.1360833  -10576.913  -123.73158  0  -6.996455e-5
-	-Vm	-9.66  28.5  80.0 -22.9 1.89 0 1.09 0 0 1
-	-viscosity  -5.45e-2  0.142  1.45e-2  -3e-5  0  3.231  -1.791 # < 5 M Li,Na,KOH
- 	-dw  5.27e-9  491  1.851  0  0.3256
+	-analytic 293.29227 0.1360833 -10576.913 -123.73158 0 -6.996455e-5
+	-Vm -9.66 28.5 80 -22.9 1.89 0 1.09 0 0 1
+	-viscosity -5.45e-2 0.142 1.45e-2 -3e-5 0 3.231 -1.791 # < 5 M Li,Na,KOH
+ 	-dw 5.27e-9 491 1.851 0 0.3256
 CO3-2 + H+ = HCO3-
-	log_k	10.3393;  delta_h -3.561  kcal
-	-analytic    107.8975    0.03252849  -5151.79   -38.92561    563713.9
-	-Vm	9.463  -2.49  -11.92  0  1.63  0  0  130  0  0.691
-	-viscosity  0  0.633  7.2e-3  0  0  0  1.087
-	-dw	1.18e-9  -108  9.955  0  1.4928
+	log_k 10.3393;  delta_h -3.561 kcal
+	-analytic 107.8975 0.03252849 -5151.79 -38.92561 563713.9
+	-Vm 9.463 -2.49 -11.92 0 1.63 0 0 130 0 0.691
+	-viscosity 0 0.633 7.2e-3 0 0 0 1.087
+	-dw 1.18e-9 -108 9.955 0 1.4928
 CO3-2 + 2 H+ = CO2 + H2O
-	log_k	16.6767
-	delta_h	-5.738  kcal
-	-analytic    464.1965    0.09344813  -26986.16	-165.75951   2248628.9
-	-Vm	7.29  0.92  2.07  -1.23  -1.60 # McBride et al. 2015, JCED 60, 171
-	-dw	1.92e-9  -120 # TK dependence from Cadogan et al. 2014, , JCED 59, 519
+	log_k 16.6767
+	delta_h -5.738 kcal
+	-analytic 464.1965 0.09344813 -26986.16 -165.75951 2248628.9
+	-Vm 7.29 0.92 2.07 -1.23 -1.6 # McBride et al. 2015, JCED 60, 171
+	-dw 1.92e-9 -120 # TK dependence from Cadogan et al. 2014, , JCED 59, 519
 SO4-2 + H+ = HSO4-
-	-log_k	1.988;  -delta_h 3.85	kcal
-	-analytic   -56.889	0.006473	2307.9	19.8858
-	-Vm	8.2 9.2590  2.1108  -3.1618 1.1748  0 -0.3 15 0 1
-	-viscosity  3.29e-2  -4.86e-2  0.409  1e-5  4.23e-2  1.069  0.7371
-	-dw	0.731e-9  1e3  7.082  3.0  0.860
+	-log_k 1.988;  -delta_h 3.85 kcal
+	-analytic -56.889 0.006473 2307.9 19.8858
+	-Vm 8.2 9.259 2.1108 -3.1618 1.1748 0 -0.3 15 0 1
+	-viscosity 3.29e-2 -4.86e-2 0.409 1e-5 4.23e-2 1.069 0.7371
+	-dw 0.731e-9 1e3 7.082 3 0.86
 H2Sg = HSg- + H+
-	log_k	-6.994
-	delta_h 5.30	kcal
-	-analytical  11.17   -0.02386  -3279.0
-	-Vm	5.0119   4.9799   3.4765   -2.9849 1.4410 # supcrt
-	-dw	1.73e-9
-2H2Sg = (H2Sg)2 # activity correction for H2S solubility at high P, T
-        -analytical   10.227  -0.01384  -2200
-	-Vm	36.41  -71.95  0  0  2.58
-	-dw	2.1e-9
+	log_k -6.994
+	delta_h 5.3 kcal
+	-analytical 11.17 -0.02386 -3279
+	-Vm 5.0119 4.9799 3.4765 -2.9849 1.441 # supcrt
+	-dw 1.73e-9
+2 H2Sg = (H2Sg)2 # activity correction for H2S solubility at high P, T
+        -analytical 10.227 -0.01384 -2200
+	-Vm 36.41 -71.95 0 0 2.58
+	-dw 2.1e-9
 B(OH)3 + H2O = B(OH)4- + H+
-	log_k	-9.239
-	delta_h 0   kcal
-3B(OH)3 = B3O3(OH)4- + 2H2O + H+
-	log_k	-7.528
-	delta_h 0   kcal
-4B(OH)3 = B4O5(OH)4-2 + 3H2O + 2H+
-	log_k	-16.134
-	delta_h 0   kcal
+	log_k -9.239
+	delta_h 0 kcal
+3 B(OH)3 = B3O3(OH)4- + 2 H2O + H+
+	log_k -7.528
+	delta_h 0 kcal
+4 B(OH)3 = B4O5(OH)4-2 + 3 H2O + 2 H+
+	log_k -16.134
+	delta_h 0 kcal
 Ca+2 + B(OH)3 + H2O = CaB(OH)4+ + H+
-	log_k	-7.589
-	delta_h 0   kcal
+	log_k -7.589
+	delta_h 0 kcal
 Mg+2 + B(OH)3 + H2O = MgB(OH)4+ + H+
-	log_k	-7.840
-	delta_h 0   kcal
+	log_k -7.84
+	delta_h 0 kcal
 # Ca+2 + CO3-2 = CaCO3
 	# log_k	3.151
 	# delta_h 3.547   kcal
@@ -180,650 +184,650 @@ Mg+2 + B(OH)3 + H2O = MgB(OH)4+ + H+
 	# -dw	4.46e-10	# complexes: calc'd with the Pikal formula
 	# -Vm	-.2430   -8.3748   9.0417   -2.4328  -.0300 # supcrt
 Mg+2 + H2O = MgOH+ + H+
-	log_k	-11.809
+	log_k -11.809
 	delta_h 15.419 kcal
 Mg+2 + CO3-2 = MgCO3
-	log_k	2.928
-	delta_h 2.535   kcal
-	-analytic	-32.225   0.0	1093.486    12.72433
-	-dw	4.21e-10
-	-Vm	-.5837   -9.2067   9.3687   -2.3984  -.0300 # supcrt
+	log_k 2.928
+	delta_h 2.535 kcal
+	-analytic -32.225 0 1093.486 12.72433
+	-dw 4.21e-10
+	-Vm -.5837 -9.2067 9.3687 -2.3984 -.03 # supcrt
 H4SiO4 = H3SiO4- + H+
-	-log_k  -9.83; -delta_h 6.12 kcal
-	-analytic	-302.3724	-0.050698	15669.69	108.18466	-1119669.0
-	-Vm	7.94  1.0881  5.3224  -2.8240  1.4767 # supcrt + H2O in a1
+	-log_k -9.83; -delta_h 6.12 kcal
+	-analytic -302.3724 -0.050698 15669.69 108.18466 -1119669
+	-Vm 7.94 1.0881 5.3224 -2.824 1.4767 # supcrt  H2O in a1
 H4SiO4 = H2SiO4-2 + 2 H+
-	-log_k  -23.0;  -delta_h 17.6 kcal
-	-analytic	-294.0184	-0.072650	11204.49	108.18466	-1119669.0
+	-log_k -23;  -delta_h 17.6 kcal
+	-analytic -294.0184 -0.07265 11204.49 108.18466 -1119669
 
 PHASES
 Akermanite
-	Ca2MgSi2O7 + 6 H+  =  Mg+2 + 2 Ca+2 + 2 H4SiO4 - H2O # llnl.dat
-	log_k	45.23
-	-delta_H	-289	kJ/mol
+	Ca2MgSi2O7 + 6 H+ = Mg+2 + 2 Ca+2 + 2 H4SiO4 - H2O # llnl.dat
+	log_k 45.23
+	-delta_H -289 kJ/mol
 	Vm 92.6
 Anhydrite
 	CaSO4 = Ca+2 + SO4-2
-	log_k   -4.362
-	-analytical_expression  5.009  -2.21e-2  -796.4 # ref. 3
-	-Vm	46.1 # 136.14 / 2.95
+	log_k -4.362
+	-analytical_expression 5.009 -2.21e-2 -796.4 # ref. 3
+	-Vm 46.1 # 136.14 / 2.95
 Anthophyllite
-	Mg7Si8O22(OH)2 + 14 H+  =  7 Mg+2 - 8 H2O + 8 H4SiO4 # llnl.dat
-	log_k	66.80
-	-delta_H	-483	kJ/mol
+	Mg7Si8O22(OH)2 + 14 H+ = 7 Mg+2 - 8 H2O + 8 H4SiO4 # llnl.dat
+	log_k 66.8
+	-delta_H -483 kJ/mol
 	Vm 269
 Antigorite
-	Mg48Si34O85(OH)62 + 96 H+  =  34 H4SiO4 + 48 Mg+2 + 11 H2O # llnl.dat
-	log_k	477.19
-	-delta_H	-3364	kJ/mol
+	Mg48Si34O85(OH)62 + 96 H+ = 34 H4SiO4 + 48 Mg+2 + 11 H2O # llnl.dat
+	log_k 477.19
+	-delta_H -3364 kJ/mol
 	Vm 1745
 Aragonite
 	CaCO3 = CO3-2 + Ca+2
-	log_k   -8.336
+	log_k -8.336
 	delta_h -2.589 kcal
-	-analytic     -171.8607   -.077993    2903.293    71.595
-	-Vm	34.04
+	-analytic -171.8607 -.077993 2903.293 71.595
+	-Vm 34.04
 Arcanite
-	K2SO4  =  SO4-2 + 2 K+
-	log_k   -1.776; -delta_h 5 kcal
-	-analytical_expression   674.142  0.30423  -18037  -280.236  0  -1.44055e-4 # ref. 3
+	K2SO4 = SO4-2 + 2 K+
+	log_k -1.776; -delta_h 5 kcal
+	-analytical_expression 674.142 0.30423 -18037 -280.236 0 -1.44055e-4 # ref. 3
 	# Note, the Linke and Seidell data may give subsaturation in other xpt's, SI = -0.06
-	-Vm	65.5
+	-Vm 65.5
 Artinite
-	Mg2CO3(OH)2:3H2O + 3 H+  =  HCO3- + 2 Mg+2 + 5 H2O # llnl.dat
-	log_k	19.66
-	-delta_H	-130	kJ/mol
+	Mg2CO3(OH)2:3H2O + 3 H+ = HCO3- + 2 Mg+2 + 5 H2O # llnl.dat
+	log_k 19.66
+	-delta_H -130 kJ/mol
 	Vm 97.4
 Barite
 	BaSO4 = Ba+2 + SO4-2
-	log_k  -9.97; delta_h  6.35 kcal
-	-analytical_expression  -282.43  -8.972e-2  5822  113.08 # ref. 3
-	-Vm	52.9
+	log_k -9.97; delta_h 6.35 kcal
+	-analytical_expression -282.43 -8.972e-2 5822 113.08 # ref. 3
+	-Vm 52.9
 Bischofite
-	MgCl2:6H2O  =  Mg+2 + 2 Cl- + 6 H2O
-	log_k	4.455
-	-analytical_expression  7.526  -1.114e-2  115.7 # ref. 3
+	MgCl2:6H2O = Mg+2 + 2 Cl- + 6 H2O
+	log_k 4.455
+	-analytical_expression 7.526 -1.114e-2 115.7 # ref. 3
 	Vm 127.1
 Bloedite
-	Na2Mg(SO4)2:4H2O  = Mg++ + 2 Na+ + 2 SO4-- + 4 H2O
-	log_k	-2.347
-	-delta_H	0	# Not possible to calculate enthalpy of reaction	Bloedite
+	Na2Mg(SO4)2:4H2O = Mg+2 + 2 Na+ + 2 SO4-2 + 4 H2O
+	log_k -2.347
+	-delta_H 0 # Not possible to calculate enthalpy of reaction Bloedite
 	Vm 147
 Brucite
-	Mg(OH)2  = Mg++ + 2 OH-
-	log_k	-10.88
-	-delta_H	4.85    kcal/mol
+	Mg(OH)2 = Mg+2 + 2 OH-
+	log_k -10.88
+	-delta_H 4.85 kcal/mol
 	Vm 24.6
 Burkeite
-	Na6CO3(SO4)2  = CO3-2 + 2 SO4-- + 6 Na+
-	log_k	-0.772
+	Na6CO3(SO4)2 = CO3-2 + 2 SO4-2 + 6 Na+
+	log_k -0.772
 	Vm 152
 Calcite
 	CaCO3 = CO3-2 + Ca+2
-	log_k	-8.406
+	log_k -8.406
 	delta_h -2.297 kcal
-	-analytic  8.481      -0.032644  -2133 # ref. 3 with data from Ellis, 1959, Plummer and Busenberg, 1982 
-	-Vm	36.9
+	-analytic 8.481 -0.032644 -2133 # ref. 3 with data from Ellis, 1959, Plummer and Busenberg, 1982
+	-Vm 36.9
 Carnallite
-	KMgCl3:6H2O  =  K+ + Mg+2 + 3Cl- + 6H2O
-	log_k  4.35; -delta_h 1.17
-	-analytical_expression  24.06  -3.11e-2  -3.09e3 # ref. 3
+	KMgCl3:6H2O = K+ + Mg+2 + 3 Cl- + 6 H2O
+	log_k 4.35; -delta_h 1.17
+	-analytical_expression 24.06 -3.11e-2 -3.09e3 # ref. 3
 	Vm 173.7
 Celestite
 	SrSO4 = Sr+2 + SO4-2
-	log_k	-6.630
-	-analytic  -7.14 6.11E-03  75 0 0 -1.79E-05  # ref. 3
-	-Vm	46.4
+	log_k -6.63
+	-analytic -7.14 6.11E-3 75 0 0 -1.79E-5 # ref. 3
+	-Vm 46.4
 Chalcedony
 	SiO2 + 2 H2O = H4SiO4
-	-log_k  -3.55;  -delta_h  4.720 kcal
-	-Vm	23.1
+	-log_k -3.55;  -delta_h 4.72 kcal
+	-Vm 23.1
 Chrysotile
 	Mg3Si2O5(OH)4 + 6 H+ = H2O + 2 H4SiO4 + 3 Mg+2 # phreeqc.dat
-	-log_k	32.2
-	-delta_h -46.800 kcal
-	-analytic	13.248	0.0	10217.1	-6.1894
-	-Vm	110
+	-log_k 32.2
+	-delta_h -46.8 kcal
+	-analytic 13.248 0 10217.1 -6.1894
+	-Vm 110
 Diopside
-	CaMgSi2O6 + 4 H+  =  Ca+2 + Mg+2 - 2 H2O + 2 H4SiO4 # llnl.dat
-	log_k	20.96
-	-delta_H	-134	kJ/mol
+	CaMgSi2O6 + 4 H+ = Ca+2 + Mg+2 - 2 H2O + 2 H4SiO4 # llnl.dat
+	log_k 20.96
+	-delta_H -134 kJ/mol
 	Vm 67.2
 Dolomite
 	CaMg(CO3)2 = Ca+2 + Mg+2 + 2 CO3-2
-	log_k	-17.09
+	log_k -17.09
 	delta_h -9.436 kcal
-	-analytic  -120.63  -0.1051  0  54.509 # 50�175�C, B�n�zeth et al., 2018, GCA 224, 262-275.
-	-Vm	64.5
+	-analytic -120.63 -0.1051 0 54.509 # 50�175�C, B�n�zeth et al., 2018, GCA 224, 262-275
+	-Vm 64.5
 Enstatite
-	MgSiO3 + 2 H+  = - H2O + Mg+2 + H4SiO4 # llnl.dat
-	log_k	11.33
-	-delta_H	-83	kJ/mol
+	MgSiO3 + 2 H+ = - H2O + Mg+2 + H4SiO4 # llnl.dat
+	log_k 11.33
+	-delta_H -83 kJ/mol
 	Vm 31.3
 Epsomite
-	MgSO4:7H2O  =  Mg+2 + SO4-2 + 7 H2O
-	log_k	-1.881
-	-analytical_expression  4.479  -6.99e-3  -1.265e3 # ref. 3
+	MgSO4:7H2O = Mg+2 + SO4-2 + 7 H2O
+	log_k -1.881
+	-analytical_expression 4.479 -6.99e-3 -1.265e3 # ref. 3
 	Vm 147
 Forsterite
-	Mg2SiO4 + 4 H+  =  H4SiO4 + 2 Mg+2 # llnl.dat
-	log_k	27.86
-	-delta_H	-206	kJ/mol
+	Mg2SiO4 + 4 H+ = H4SiO4 + 2 Mg+2 # llnl.dat
+	log_k 27.86
+	-delta_H -206 kJ/mol
 	Vm 43.7
 Gaylussite
 	CaNa2(CO3)2:5H2O = Ca+2 + 2 CO3-2 + 2 Na+ + 5 H2O
-	log_k	-9.421
+	log_k -9.421
 Glaserite
-	NaK3(SO4)2 =  Na+ + 3K+ + 2SO4-2
-	log_k   -3.803;  -delta_h 25
-	-Vm	123
+	NaK3(SO4)2 = Na+ + 3 K+ + 2 SO4-2
+	log_k -3.803;  -delta_h 25
+	-Vm 123
 Glauberite
-	Na2Ca(SO4)2  =  Ca+2 + 2 Na+ + 2 SO4-2
-	log_k	-5.31
-	-analytical_expression  218.142  0  -9285  -77.735 # ref. 3
+	Na2Ca(SO4)2 = Ca+2 + 2 Na+ + 2 SO4-2
+	log_k -5.31
+	-analytical_expression 218.142 0 -9285 -77.735 # ref. 3
 	Vm 100.4
 Goergeyite
-	K2Ca5(SO4)6H2O = 2K+ + 5Ca+2 + 6SO4-2 + H2O
+	K2Ca5(SO4)6H2O = 2 K+ + 5 Ca+2 + 6 SO4-2 + H2O
 	log_k -29.5
-	-analytical_expression  1056.787  0  -52300  -368.06 # ref. 3
-	-Vm	295.9
+	-analytical_expression 1056.787 0 -52300 -368.06 # ref. 3
+	-Vm 295.9
 Gypsum
 	CaSO4:2H2O = Ca+2 + SO4-2 + 2 H2O
-	-log_k	-4.58;  -delta_h -0.109 kcal
-	-analytical_expression  82.381  0  -3804.5  -29.9952 # ref. 3
-	-Vm	73.9
+	-log_k -4.58;  -delta_h -0.109 kcal
+	-analytical_expression 82.381 0 -3804.5 -29.9952 # ref. 3
+	-Vm 73.9
 Halite
-	NaCl  =  Cl- + Na+
-	log_k	1.570
-	-analytical_expression 159.605  8.4294e-2  -3975.6  -66.857  0  -4.9364e-5 # ref. 3
-	-Vm	27.1
+	NaCl = Cl- + Na+
+	log_k 1.57
+	-analytical_expression 159.605 8.4294e-2 -3975.6 -66.857 0 -4.9364e-5 # ref. 3
+	-Vm 27.1
 Hexahydrite
-	MgSO4:6H2O  =  Mg+2 + SO4-2 + 6 H2O
-	log_k	-1.635
-	-analytical_expression  -0.733  -2.80e-3  -8.57e-3 # ref. 3
+	MgSO4:6H2O = Mg+2 + SO4-2 + 6 H2O
+	log_k -1.635
+	-analytical_expression -0.733 -2.8e-3 -8.57e-3 # ref. 3
 	Vm 132
 Huntite
-	CaMg3(CO3)4 + 4 H+  =  Ca+2 + 3 Mg+2 + 4 HCO3- # llnl.dat
-	log_k	10.30
-	-analytical_expression  -1.145e3  -3.249e-1  3.941e4  4.526e2
+	CaMg3(CO3)4 + 4 H+ = Ca+2 + 3 Mg+2 + 4 HCO3- # llnl.dat
+	log_k 10.3
+	-analytical_expression -1.145e3 -3.249e-1 3.941e4 4.526e2
 	Vm 130.8
 Kainite
-	KMgClSO4:3H2O  =  Cl- + K+ + Mg+2 + SO4-2 + 3 H2O
-	log_k	-0.193
+	KMgClSO4:3H2O = Cl- + K+ + Mg+2 + SO4-2 + 3 H2O
+	log_k -0.193
 Kalicinite
-	KHCO3  =  K+ + H+ + CO3-2
-	log_k	-9.94 # Harvie et al., 1984
+	KHCO3 = K+ + H+ + CO3-2
+	log_k -9.94 # Harvie et al., 1984
 Kieserite
-	MgSO4:H2O  =  Mg+2 + SO4-2 + H2O
-	log_k	-0.123
-	-analytical_expression  47.24  -0.12077  -5.356e3  0  0  7.272e-5 # ref. 3
+	MgSO4:H2O = Mg+2 + SO4-2 + H2O
+	log_k -0.123
+	-analytical_expression 47.24 -0.12077 -5.356e3 0 0 7.272e-5 # ref. 3
 	Vm 53.8
 Labile_S
-	Na4Ca(SO4)3:2H2O = 4Na+ + Ca+2 + 3SO4-2 + 2H2O
-	log_k	-5.672
+	Na4Ca(SO4)3:2H2O = 4 Na+ + Ca+2 + 3 SO4-2 + 2 H2O
+	log_k -5.672
 Leonhardite
-	MgSO4:4H2O = Mg+2 + SO4-2 + 4H2O
-	log_k	-0.887
+	MgSO4:4H2O = Mg+2 + SO4-2 + 4 H2O
+	log_k -0.887
 Leonite
-	K2Mg(SO4)2:4H2O  =  Mg+2 + 2 K+ + 2 SO4-2 + 4 H2O
-	log_k	-3.979
+	K2Mg(SO4)2:4H2O = Mg+2 + 2 K+ + 2 SO4-2 + 4 H2O
+	log_k -3.979
 Magnesite
-	MgCO3 =  CO3-2 + Mg+2
-	log_k	-7.834
-	delta_h	-6.169
+	MgCO3 = CO3-2 + Mg+2
+	log_k -7.834
+	delta_h -6.169
 	Vm 28.3
 MgCl2_2H2O
-	MgCl2:2H2O  =  Mg+2 + 2 Cl- + 2 H2O
-	-analytical_expression  -10.273  0  7.403e3 # ref. 3
+	MgCl2:2H2O = Mg+2 + 2 Cl- + 2 H2O
+	-analytical_expression -10.273 0 7.403e3 # ref. 3
 MgCl2_4H2O
-	MgCl2:4H2O  =  Mg+2 + 2 Cl- + 4 H2O
-	-analytical_expression  12.98  -2.013e-2 # ref. 3
+	MgCl2:4H2O = Mg+2 + 2 Cl- + 4 H2O
+	-analytical_expression 12.98 -2.013e-2 # ref. 3
 Mirabilite
-	Na2SO4:10H2O  =  SO4-2 + 2 Na+ + 10 H2O
-	-analytical_expression  -301.9326  -0.16232  0  141.078 # ref. 3
+	Na2SO4:10H2O = SO4-2 + 2 Na+ + 10 H2O
+	-analytical_expression -301.9326 -0.16232 0 141.078 # ref. 3
 	Vm 216
 Misenite
-	K8H6(SO4)7  =  6 H+ + 7 SO4-2 + 8 K+
-	log_k	-10.806
+	K8H6(SO4)7 = 6 H+ + 7 SO4-2 + 8 K+
+	log_k -10.806
 Nahcolite
-	NaHCO3  =  CO3-2 + H+ + Na+
-	log_k	-10.742
-	Vm 38.0
+	NaHCO3 = CO3-2 + H+ + Na+
+	log_k -10.742
+	Vm 38
 Natron
 	Na2CO3:10H2O = CO3-2 + 2 Na+ + 10 H2O
-	log_k	-0.825
+	log_k -0.825
 Nesquehonite
-	MgCO3:3H2O =  CO3-2 + Mg+2 + 3 H2O
-	log_k	-5.167
+	MgCO3:3H2O = CO3-2 + Mg+2 + 3 H2O
+	log_k -5.167
 Pentahydrite
-	MgSO4:5H2O  =  Mg+2 + SO4-2 + 5 H2O
-	log_k	-1.285
+	MgSO4:5H2O = Mg+2 + SO4-2 + 5 H2O
+	log_k -1.285
 Pirssonite
-	Na2Ca(CO3)2:2H2O = 2Na+ + Ca+2 + 2CO3-2 + 2 H2O
-	log_k	-9.234
+	Na2Ca(CO3)2:2H2O = 2 Na+ + Ca+2 + 2 CO3-2 + 2 H2O
+	log_k -9.234
 Polyhalite
-	K2MgCa2(SO4)4:2H2O  = 2K+ +  Mg+2 + 2 Ca+2 + 4SO4-2 + 2 H2O
-	log_k	-13.744
+	K2MgCa2(SO4)4:2H2O = 2 K+ + Mg+2 + 2 Ca+2 + 4 SO4-2 + 2 H2O
+	log_k -13.744
 	Vm 218
 Portlandite
-	Ca(OH)2 =  Ca+2 + 2 OH-
-	log_k	-5.190
+	Ca(OH)2 = Ca+2 + 2 OH-
+	log_k -5.19
 Quartz
 	SiO2 + 2 H2O = H4SiO4
-	-log_k  -3.98;  -delta_h  5.990 kcal
-	-Vm	22.67
+	-log_k -3.98;  -delta_h 5.99 kcal
+	-Vm 22.67
 Schoenite
-	K2Mg(SO4)2:6H2O  =  2K+ + Mg+2 + 2 SO4-2 + 6H2O
-	log_k	-4.328
+	K2Mg(SO4)2:6H2O = 2 K+ + Mg+2 + 2 SO4-2 + 6 H2O
+	log_k -4.328
 Sepiolite(d)
-	Mg2Si3O7.5OH:3H2O + 4 H+ + 0.5H2O = 2 Mg+2 + 3 H4SiO4 # phreeqc.dat
-	-log_k	18.66
-	-Vm	162
+	Mg2Si3O7.5OH:3H2O + 4 H+ + 0.5 H2O = 2 Mg+2 + 3 H4SiO4 # phreeqc.dat
+	-log_k 18.66
+	-Vm 162
 Sepiolite
-	Mg2Si3O7.5OH:3H2O + 4 H+ + 0.5H2O = 2 Mg+2 + 3 H4SiO4 # phreeqc.dat
-	-log_k	15.760
-	-delta_h -10.700 kcal
-	-Vm	154
+	Mg2Si3O7.5OH:3H2O + 4 H+ + 0.5 H2O = 2 Mg+2 + 3 H4SiO4 # phreeqc.dat
+	-log_k 15.76
+	-delta_h -10.7 kcal
+	-Vm 154
 SiO2(a)
 	SiO2 + 2 H2O = H4SiO4
-	-log_k  -2.71;  -delta_h  3.340 kcal
-	-analytic  20.42  3.107e-3  -1492  -7.68 # ref. 3
-	-Vm	25.7
+	-log_k -2.71;  -delta_h 3.34 kcal
+	-analytic 20.42 3.107e-3 -1492 -7.68 # ref. 3
+	-Vm 25.7
 Sylvite
-	KCl  = K+ + Cl-
-	log_k   0.90;  -delta_h 8
-	-analytical_expression  -50.571  9.8815e-2  1.3135e4  0  -1.3754e6  -7.393e-5 # ref. 3
+	KCl = K+ + Cl-
+	log_k 0.9;  -delta_h 8
+	-analytical_expression -50.571 9.8815e-2 1.3135e4 0 -1.3754e6 -7.393e-5 # ref. 3
 	Vm 37.5
 Syngenite
-	K2Ca(SO4)2:H2O  =  2K+ + Ca+2 + 2SO4-2 + H2O
-	log_k    -6.43;  -delta_h   -32.65 # ref. 3
-	-Vm	127.3
+	K2Ca(SO4)2:H2O = 2 K+ + Ca+2 + 2 SO4-2 + H2O
+	log_k -6.43;  -delta_h -32.65 # ref. 3
+	-Vm 127.3
 Talc
 	Mg3Si4O10(OH)2 + 4 H2O + 6 H+ = 3 Mg+2 + 4 H4SiO4 # phreeqc.dat
-	-log_k	21.399
+	-log_k 21.399
 	-delta_h -46.352 kcal
-	-Vm	140
+	-Vm 140
 Thenardite
 	Na2SO4 = 2 Na+ + SO4-2
-	-analytical_expression  57.185  8.6024e-2  0  -30.8341  0  -7.6905e-5 # ref. 3
-	-Vm	52.9
+	-analytical_expression 57.185 8.6024e-2 0 -30.8341 0 -7.6905e-5 # ref. 3
+	-Vm 52.9
 Trona
-	Na3H(CO3)2:2H2O =  3 Na+ + H+ + 2CO3-2 + 2H2O
-	log_k	-11.384
+	Na3H(CO3)2:2H2O = 3 Na+ + H+ + 2 CO3-2 + 2 H2O
+	log_k -11.384
 	Vm 106
 Borax
-	Na2(B4O5(OH)4):8H2O + 2 H+  =  4 B(OH)3 + 2 Na+ +  5 H2O
-	log_k	12.464
+	Na2(B4O5(OH)4):8H2O + 2 H+ = 4 B(OH)3 + 2 Na+ + 5 H2O
+	log_k 12.464
 	Vm 223
 Boric_acid,s
-	B(OH)3  =  B(OH)3
-	log_k	-0.030
+	B(OH)3 = B(OH)3
+	log_k -0.03
 KB5O8:4H2O
-	KB5O8:4H2O + 3H2O + H+ = 5B(OH)3 + K+
-	log_k	4.671
+	KB5O8:4H2O + 3 H2O + H+ = 5 B(OH)3 + K+
+	log_k 4.671
 K2B4O7:4H2O
-	K2B4O7:4H2O + H2O + 2H+ = 4B(OH)3 + 2K+
-	log_k	13.906
+	K2B4O7:4H2O + H2O + 2 H+ = 4 B(OH)3 + 2 K+
+	log_k 13.906
 NaBO2:4H2O
-	NaBO2:4H2O + H+ = B(OH)3 + Na+ + 3H2O
-	log_k	9.568
+	NaBO2:4H2O + H+ = B(OH)3 + Na+ + 3 H2O
+	log_k 9.568
 NaB5O8:5H2O
-	NaB5O8:5H2O + 2H2O + H+ = 5B(OH)3 + Na+
-	log_k	5.895
+	NaB5O8:5H2O + 2 H2O + H+ = 5 B(OH)3 + Na+
+	log_k 5.895
 Teepleite
-	Na2B(OH)4Cl + H+ = B(OH)3 + 2Na+ + Cl- + H2O
-	log_k	10.840
+	Na2B(OH)4Cl + H+ = B(OH)3 + 2 Na+ + Cl- + H2O
+	log_k 10.84
 CO2(g)
 	CO2 = CO2
-	log_k	-1.468
+	log_k -1.468
 	delta_h -4.776 kcal
-	-analytic   10.5624  -2.3547e-2  -3972.8  0  5.8746e5  1.9194e-5
-	-T_c  304.2 # critical T, K
-	-P_c   72.80 # critical P, atm
+	-analytic 10.5624 -2.3547e-2 -3972.8 0 5.8746e5 1.9194e-5
+	-T_c 304.2 # critical T, K
+	-P_c 72.8 # critical P, atm
 	-Omega 0.225 # acentric factor
 H2O(g)
 	H2O = H2O
-	log_k  1.506; delta_h -44.03 kJ
-	-T_c  647.3 # critical T, K
-	-P_c  217.60 # critical P, atm
-	-Omega 0.344 #  acentric factor
-	-analytic   -16.5066 -2.0013E-3  2710.7  3.7646  0 2.24E-6
+	log_k 1.506; delta_h -44.03 kJ
+	-T_c 647.3 # critical T, K
+	-P_c 217.6 # critical P, atm
+	-Omega 0.344 # acentric factor
+	-analytic -16.5066 -2.0013E-3 2710.7 3.7646 0 2.24E-6
 # redox-uncoupled gases
 Oxg(g)
 	Oxg = Oxg
-	-analytic -7.5001 7.8981e-003 0.0 0.0 2.0027e+005
-	T_c  154.6 ; -P_c   49.80 ; -Omega 0.021
+	-analytic -7.5001 7.8981e-3 0 0 2.0027e+5
+	T_c 154.6; -P_c 49.8; -Omega 0.021
 Hdg(g)
 	Hdg = Hdg
-	-analytic   -9.3114e+000    4.6473e-003   -4.9335e+001    1.4341e+000    1.2815e+005
-	-T_c  33.2 ; -P_c   12.80 ; -Omega -0.225
+	-analytic -9.3114e+0 4.6473e-3 -4.9335e+1 1.4341e+0 1.2815e+5
+	-T_c 33.2; -P_c 12.8; -Omega -0.225
 Ntg(g)
 	Ntg = Ntg
-	-analytic -58.453 1.81800E-03  3199  17.909 -27460
-	T_c  126.2 ; -P_c   33.50 ; -Omega 0.039
+	-analytic -58.453 1.818E-3 3199 17.909 -27460
+	T_c 126.2; -P_c 33.5; -Omega 0.039
 Mtg(g)
 	Mtg = Mtg
-	-analytic   10.44  -7.65e-3  -6669  0  1.014e6 # CH4 solubilities 25 - 100�C
-	T_c  190.6 ; -P_c   45.40 ; -Omega 0.008
+	-analytic 10.44 -7.65e-3 -6669 0 1.014e6 # CH4 solubilities 25 - 100�C
+	T_c 190.6; -P_c 45.4; -Omega 0.008
 H2Sg(g)
-	H2Sg  =  H+ + HSg-
-	-analytic -45.07  -0.02418  0  17.9205 # H2S solubilities, 0 - 300�C, 1 - 987 atm, Jiang et al., 2020, CG 555, 119816
-	T_c  373.2 ; -P_c  88.20 ; -Omega 0.1
+	H2Sg = H+ + HSg-
+	-analytic -45.07 -0.02418 0 17.9205 # H2S solubilities, 0 - 300�C, 1 - 987 atm, Jiang et al., 2020, CG 555, 119816
+	T_c 373.2; -P_c 88.2; -Omega 0.1
 PITZER
 -B0
-  B(OH)4-     K+      0.035
-  B(OH)4-     Na+    -0.0427
-  B3O3(OH)4-  K+     -0.13
-  B3O3(OH)4-  Na+    -0.056
-  B4O5(OH)4-2 K+     -0.022
-  B4O5(OH)4-2 Na+    -0.11
-  Ba+2      Br-       0.31455       0           0          -0.33825E-3
-  Ba+2      Cl-       0.5268        0           0           0         0     4.75e4  # ref. 3
-  Ba+2      OH-       0.17175
-  Br-       H+        0.1960        0           0          -2.049E-4
-  Br-       K+        0.0569        0           0           7.39E-4
-  Br-       Li+       0.1748        0           0          -1.819E-4
-  Br-       Mg+2      0.4327        0           0          -5.625E-5
-  Br-       Na+       0.0973        0           0           7.692E-4
-  Br-       Sr+2      0.331125      0           0          -0.32775E-3
-  Ca+2      Br-       0.3816        0           0          -5.2275E-4
-  Ca+2      Cl-       0.3159        0           0          -3.27e-4   1.4e-7       # ref. 3
-  Ca+2      HCO3-     0.4
-  Ca+2      HSO4-     0.2145
-  Ca+2      OH-      -0.1747
-  Ca+2      SO4-2     0      # ref. 3
-  CaB(OH)4+   Cl-     0.12
-  Cl-       Fe+2      0.335925
-  Cl-       H+        0.1775        0           0          -3.081E-4
-  Cl-       K+        0.04808    -758.48       -4.7062      0.010072   -3.7599e-6  # ref. 3
-  Cl-       Li+       0.1494        0           0          -1.685E-4
-  Cl-       Mg+2      0.351         0           0          -9.32e-4   5.94e-7      # ref. 3
-  Cl-       MgB(OH)4+  0.16
-  Cl-       MgOH+    -0.1
-  Cl-       Mn+2      0.327225
-  Cl-       Na+       7.534e-2   9598.4        35.48     -5.8731e-2   1.798e-5   -5e5  # ref. 3
-  Cl-       Sr+2      0.2858        0           0           0.717E-3
-  CO3-2     K+        0.1488        0           0           1.788E-3
-  CO3-2     Na+       0.0399        0           0           1.79E-3
-  Fe+2      HSO4-     0.4273
-  Fe+2      SO4-2     0.2568
-  H+        HSO4-     0.2065
-  H+        SO4-2     0.0298
-  HCO3-     K+        0.0296        0           0           0.996E-3
-  HCO3-     Mg+2      0.329
-  HCO3-     Na+      -0.018  # ref. 3 + new -analytic for calcite
-  HCO3-     Sr+2      0.12
-  HSO4-     K+       -0.0003
-  HSO4-     Mg+2      0.4746
-  HSO4-     Na+       0.0454
-  K+        OH-       0.1298
-  K+        SO4-2     3.17e-2       0           0           9.28e-4               # ref. 3
-  Li+       OH-       0.015
-  Li+       SO4-2     0.136275      0           0           0.5055E-3
-  Mg+2      SO4-2     0.2135     -951           0          -2.34e-2   2.28e-5     # ref. 3
-  Mn+2      SO4-2     0.2065
-  Na+       OH-       0.0864        0           0           7.00E-4
-  Na+       SO4-2     2.73e-2      0          -5.8         9.89e-3  0          -1.563e5 # ref. 3
-  SO4-2     Sr+2      0.200         0           0          -2.9E-3
+  B(OH)4- K+ 0.035
+  B(OH)4- Na+ -0.0427
+  B3O3(OH)4- K+ -0.13
+  B3O3(OH)4- Na+ -0.056
+  B4O5(OH)4-2 K+ -0.022
+  B4O5(OH)4-2 Na+ -0.11
+  Ba+2 Br- 0.31455 0 0 -0.33825E-3
+  Ba+2 Cl- 0.5268 0 0 0 0 4.75e4 # ref. 3
+  Ba+2 OH- 0.17175
+  Br- H+ 0.196 0 0 -2.049E-4
+  Br- K+ 0.0569 0 0 7.39E-4
+  Br- Li+ 0.1748 0 0 -1.819E-4
+  Br- Mg+2 0.4327 0 0 -5.625E-5
+  Br- Na+ 0.0973 0 0 7.692E-4
+  Br- Sr+2 0.331125 0 0 -0.32775E-3
+  Ca+2 Br- 0.3816 0 0 -5.2275E-4
+  Ca+2 Cl- 0.3159 0 0 -3.27e-4 1.4e-7 # ref. 3
+  Ca+2 HCO3- 0.4
+  Ca+2 HSO4- 0.2145
+  Ca+2 OH- -0.1747
+  Ca+2 SO4-2 0 # ref. 3
+  CaB(OH)4+ Cl- 0.12
+  Cl- Fe+2 0.335925
+  Cl- H+ 0.1775 0 0 -3.081E-4
+  Cl- K+ 0.04808 -758.48 -4.7062 0.010072 -3.7599e-6 # ref. 3
+  Cl- Li+ 0.1494 0 0 -1.685E-4
+  Cl- Mg+2 0.351 0 0 -9.32e-4 5.94e-7 # ref. 3
+  Cl- MgB(OH)4+ 0.16
+  Cl- MgOH+ -0.1
+  Cl- Mn+2 0.327225
+  Cl- Na+ 7.534e-2 9598.4 35.48 -5.8731e-2 1.798e-5 -5e5 # ref. 3
+  Cl- Sr+2 0.2858 0 0 0.717E-3
+  CO3-2 K+ 0.1488 0 0 1.788E-3
+  CO3-2 Na+ 0.0399 0 0 1.79E-3
+  Fe+2 HSO4- 0.4273
+  Fe+2 SO4-2 0.2568
+  H+ HSO4- 0.2065
+  H+ SO4-2 0.0298
+  HCO3- K+ 0.0296 0 0 0.996E-3
+  HCO3- Mg+2 0.329
+  HCO3- Na+ -0.018 # ref. 3  new -analytic for calcite
+  HCO3- Sr+2 0.12
+  HSO4- K+ -0.0003
+  HSO4- Mg+2 0.4746
+  HSO4- Na+ 0.0454
+  K+ OH- 0.1298
+  K+ SO4-2 3.17e-2 0 0 9.28e-4 # ref. 3
+  Li+ OH- 0.015
+  Li+ SO4-2 0.136275 0 0 0.5055E-3
+  Mg+2 SO4-2 0.2135 -951 0 -2.34e-2 2.28e-5 # ref. 3
+  Mn+2 SO4-2 0.2065
+  Na+ OH- 0.0864 0 0 7E-4
+  Na+ SO4-2 2.73e-2 0 -5.8 9.89e-3 0 -1.563e5 # ref. 3
+  SO4-2 Sr+2 0.2 0 0 -2.9E-3
 -B1
-  B(OH)4-   K+        0.14
-  B(OH)4-   Na+       0.089
-  B3O3(OH)4-  Na+    -0.910
-  B4O5(OH)4-2 Na+    -0.40
-  Ba+2      Br-       1.56975       0           0           6.78E-3
-  Ba+2      Cl-       0.687         0           0           1.417e-2              # ref. 3
-  Ba+2      OH-       1.2
-  Br-       H+        0.3564        0           0           4.467E-4
-  Br-       K+        0.2212        0           0           17.40E-4
-  Br-       Li+       0.2547        0           0           6.636E-4
-  Br-       Mg+2      1.753         0           0           3.8625E-3
-  Br-       Na+       0.2791        0           0           10.79E-4
-  Br-       Sr+2      1.7115        0           0           6.5325E-3
-  Ca+2      Br-       1.613         0           0           6.0375E-3
-  Ca+2      Cl-       1.614         0           0           7.63e-3    -8.19e-7   # ref. 3
-  Ca+2      HCO3-     2.977 # ref. 3 + new -analytic for calcite
-  Ca+2      HSO4-     2.53
-  Ca+2      OH-      -0.2303
-  Ca+2      SO4-2     3.546         0           0           5.77e-3               # ref. 3
-  Cl-       Fe+2      1.53225
-  Cl-       H+        0.2945        0           0           1.419E-4
-  Cl-       K+        0.2168        0          -6.895       2.262e-2   -9.293e-6  -1e5  # ref. 3
-  Cl-       Li+       0.3074        0           0           5.366E-4
-  Cl-       Mg+2      1.65          0           0          -1.09e-2     2.60e-5   # ref. 3
-  Cl-       MgOH+     1.658
-  Cl-       Mn+2      1.55025
-  Cl-       Na+       0.2769        1.377e4    46.8        -6.9512e-2   2e-5      -7.4823e5  # ref. 3
-  Cl-       Sr+2      1.667         0           0           2.8425E-3
-  CO3-2     K+        1.43          0           0           2.051E-3
-  CO3-2     Na+       1.389         0           0           2.05E-3
-  Fe+2      HSO4-     3.48
-  Fe+2      SO4-2     3.063
-  H+        HSO4-     0.5556
-  HCO3-     K+        0.25          0           0           1.104E-3              # ref. 3
-  HCO3-     Mg+2      0.6072
-  HCO3-     Na+       0     # ref. 3 + new -analytic for calcite
-  HSO4-     K+        0.1735
-  HSO4-     Mg+2      1.729
-  HSO4-     Na+       0.398
-  K+        OH-       0.32
-  K+        SO4-2     0.756        -1.514e4   -80.3         0.1091                # ref. 3
-  Li+       OH-       0.14
-  Li+       SO4-2     1.2705        0           0           1.41E-3
-  Mg+2      SO4-2     3.367        -5.78e3      0          -1.48e-1   1.576e-4    # ref. 3
-  Mn+2      SO4-2     2.9511
-  Na+       OH-       0.253         0           0           1.34E-4
-  Na+       SO4-2     0.956         2.663e3     0           1.158e-2   0         -3.194e5   # ref. 3
-  SO4-2     Sr+2      3.1973        0           0          27e-3
+  B(OH)4- K+ 0.14
+  B(OH)4- Na+ 0.089
+  B3O3(OH)4- Na+ -0.91
+  B4O5(OH)4-2 Na+ -0.4
+  Ba+2 Br- 1.56975 0 0 6.78E-3
+  Ba+2 Cl- 0.687 0 0 1.417e-2 # ref. 3
+  Ba+2 OH- 1.2
+  Br- H+ 0.3564 0 0 4.467E-4
+  Br- K+ 0.2212 0 0 17.4E-4
+  Br- Li+ 0.2547 0 0 6.636E-4
+  Br- Mg+2 1.753 0 0 3.8625E-3
+  Br- Na+ 0.2791 0 0 10.79E-4
+  Br- Sr+2 1.7115 0 0 6.5325E-3
+  Ca+2 Br- 1.613 0 0 6.0375E-3
+  Ca+2 Cl- 1.614 0 0 7.63e-3 -8.19e-7 # ref. 3
+  Ca+2 HCO3- 2.977 # ref. 3  new -analytic for calcite
+  Ca+2 HSO4- 2.53
+  Ca+2 OH- -0.2303
+  Ca+2 SO4-2 3.546 0 0 5.77e-3 # ref. 3
+  Cl- Fe+2 1.53225
+  Cl- H+ 0.2945 0 0 1.419E-4
+  Cl- K+ 0.2168 0 -6.895 2.262e-2 -9.293e-6 -1e5 # ref. 3
+  Cl- Li+ 0.3074 0 0 5.366E-4
+  Cl- Mg+2 1.65 0 0 -1.09e-2 2.6e-5 # ref. 3
+  Cl- MgOH+ 1.658
+  Cl- Mn+2 1.55025
+  Cl- Na+ 0.2769 1.377e4 46.8 -6.9512e-2 2e-5 -7.4823e5 # ref. 3
+  Cl- Sr+2 1.667 0 0 2.8425E-3
+  CO3-2 K+ 1.43 0 0 2.051E-3
+  CO3-2 Na+ 1.389 0 0 2.05E-3
+  Fe+2 HSO4- 3.48
+  Fe+2 SO4-2 3.063
+  H+ HSO4- 0.5556
+  HCO3- K+ 0.25 0 0 1.104E-3 # ref. 3
+  HCO3- Mg+2 0.6072
+  HCO3- Na+ 0 # ref. 3  new -analytic for calcite
+  HSO4- K+ 0.1735
+  HSO4- Mg+2 1.729
+  HSO4- Na+ 0.398
+  K+ OH- 0.32
+  K+ SO4-2 0.756 -1.514e4 -80.3 0.1091 # ref. 3
+  Li+ OH- 0.14
+  Li+ SO4-2 1.2705 0 0 1.41E-3
+  Mg+2 SO4-2 3.367 -5.78e3 0 -1.48e-1 1.576e-4 # ref. 3
+  Mn+2 SO4-2 2.9511
+  Na+ OH- 0.253 0 0 1.34E-4
+  Na+ SO4-2 0.956 2.663e3 0 1.158e-2 0 -3.194e5 # ref. 3
+  SO4-2 Sr+2 3.1973 0 0 27e-3
 -B2
-  Ca+2      Cl-      -1.13          0           0        -0.0476                  # ref. 3
-  Ca+2      OH-      -5.72                                                        
-  Ca+2      SO4-2   -59.3           0           0        -0.443       -3.96e-6    # ref. 3
-  Fe+2      SO4-2   -42.0                                                         
-  HCO3-     Na+       8.22          0           0        -0.049                   # ref. 3 + new -analytic for calcite           
-  Mg+2      SO4-2   -32.45          0          -3.236e3  21.812       -1.8859e-2  # ref. 3
-  Mn+2      SO4-2   -40.0
-  SO4-2     Sr+2    -54.24          0           0          -0.42
+  Ca+2 Cl- -1.13 0 0 -0.0476 # ref. 3
+  Ca+2 OH- -5.72
+  Ca+2 SO4-2 -59.3 0 0 -0.443 -3.96e-6 # ref. 3
+  Fe+2 SO4-2 -42
+  HCO3- Na+ 8.22 0 0 -0.049 # ref. 3  new -analytic for calcite
+  Mg+2 SO4-2 -32.45 0 -3.236e3 21.812 -1.8859e-2 # ref. 3
+  Mn+2 SO4-2 -40
+  SO4-2 Sr+2 -54.24 0 0 -0.42
 -C0
-  B(OH)4-   Na+       0.0114
-  Ba+2      Br-      -0.0159576
-  Ba+2      Cl-      -0.143      -114.5  # ref. 3
-  Br-       Ca+2     -0.00257
-  Br-       H+        0.00827       0           0        -5.685E-5
-  Br-       K+       -0.00180       0           0        -7.004E-5
-  Br-       Li+       0.0053        0           0        -2.813E-5
-  Br-       Mg+2      0.00312
-  Br-       Na+       0.00116       0           0        -9.30E-5
-  Br-       Sr+2      0.00122506
-  Ca+2      Cl-       1.4e-4      -57          -0.098    -7.83e-4      7.18e-7    # ref. 3
-  Ca+2      SO4-2     0.114  # ref. 3                                      
-  Cl-       Fe+2     -0.00860725                                                  
-  Cl-       H+        0.0008        0           0         6.213E-5                
-  Cl-       K+       -7.88e-4     91.27        0.58643  -1.298e-3     4.9567e-7  # ref. 3
-  Cl-       Li+       0.00359       0           0        -4.520E-5
-  Cl-       Mg+2      0.00651       0  0       -2.50e-4   2.418e-7                # ref. 3
-  Cl-       Mn+2     -0.0204972
-  Cl-       Na+       1.48e-3    -120.5        -0.2081    0            1.166e-7  11121  # ref. 3
-  Cl-       Sr+2     -0.00130
-  CO3-2     K+       -0.0015
-  CO3-2     Na+       0.0044
-  Fe+2      SO4-2     0.0209
-  H+        SO4-2     0.0438
-  HCO3-     K+       -0.008
-  K+        OH-       0.0041
-  K+        SO4-2     8.18e-3    -625          -3.30      4.06e-3                 # ref. 3
-  Li+       SO4-2    -0.00399338    0           0        -2.33345e-4
-  Mg+2      SO4-2     2.875e-2      0          -2.084     1.1428e-2   -8.228e-6   # ref. 3
-  Mn+2      SO4-2     0.01636
-  Na+       OH-       0.0044        0           0       -18.94E-5
-  Na+       SO4-2     3.418e-3   -384           0        -8.451e-4     0        5.177e4  # ref. 3
+  B(OH)4- Na+ 0.0114
+  Ba+2 Br- -0.0159576
+  Ba+2 Cl- -0.143 -114.5 # ref. 3
+  Br- Ca+2 -0.00257
+  Br- H+ 0.00827 0 0 -5.685E-5
+  Br- K+ -0.0018 0 0 -7.004E-5
+  Br- Li+ 0.0053 0 0 -2.813E-5
+  Br- Mg+2 0.00312
+  Br- Na+ 0.00116 0 0 -9.3E-5
+  Br- Sr+2 0.00122506
+  Ca+2 Cl- 1.4e-4 -57 -0.098 -7.83e-4 7.18e-7 # ref. 3
+  Ca+2 SO4-2 0.114 # ref. 3
+  Cl- Fe+2 -0.00860725
+  Cl- H+ 0.0008 0 0 6.213E-5
+  Cl- K+ -7.88e-4 91.27 0.58643 -1.298e-3 4.9567e-7 # ref. 3
+  Cl- Li+ 0.00359 0 0 -4.52E-5
+  Cl- Mg+2 0.00651 0 0 -2.5e-4 2.418e-7 # ref. 3
+  Cl- Mn+2 -0.0204972
+  Cl- Na+ 1.48e-3 -120.5 -0.2081 0 1.166e-7 11121 # ref. 3
+  Cl- Sr+2 -0.0013
+  CO3-2 K+ -0.0015
+  CO3-2 Na+ 0.0044
+  Fe+2 SO4-2 0.0209
+  H+ SO4-2 0.0438
+  HCO3- K+ -0.008
+  K+ OH- 0.0041
+  K+ SO4-2 8.18e-3 -625 -3.3 4.06e-3 # ref. 3
+  Li+ SO4-2 -0.00399338 0 0 -2.33345e-4
+  Mg+2 SO4-2 2.875e-2 0 -2.084 1.1428e-2 -8.228e-6 # ref. 3
+  Mn+2 SO4-2 0.01636
+  Na+ OH- 0.0044 0 0 -18.94E-5
+  Na+ SO4-2 3.418e-3 -384 0 -8.451e-4 0 5.177e4 # ref. 3
 -THETA
-  B(OH)4-   Cl-      -0.065
-  B(OH)4-   SO4-2    -0.012
-  B3O3(OH)4-  Cl-     0.12
-  B3O3(OH)4-  HCO3-  -0.10
-  B3O3(OH)4-  SO4-2   0.10
-  B4O5(OH)4-2  Cl-    0.074
-  B4O5(OH)4-2  HCO3- -0.087
-  B4O5(OH)4-2  SO4-2  0.12
-  Ba+2      Na+       0.07   # ref. 3
-  Br-       OH-      -0.065
-  Ca+2      H+        0.092
-  Ca+2      K+       -5.35e-3       0           0         3.08e-4               # ref. 3
-  Ca+2      Mg+2      0.007
-  Ca+2      Na+       9.22e-2       0           0        -4.29e-4      1.21e-6  # ref. 3
-  Cl-       CO3-2    -0.02
-  Cl-       HCO3-     0.03
-  Cl-       HSO4-    -0.006
-  Cl-       OH-      -0.05
-  Cl-       SO4-2     0.03   # ref. 3
-  CO3-2     OH-       0.1
-  CO3-2     SO4-2     0.02
-  H+        K+        0.005
-  H+        Mg+2      0.1
-  H+        Na+       0.036
-  HCO3-     CO3-2    -0.04
-  HCO3-     SO4-2     0.01
-  K+        Na+      -0.012
-  Mg+2      Na+       0.07
-  Na+       Sr+2      0.051
-  OH-       SO4-2    -0.013
+  B(OH)4- Cl- -0.065
+  B(OH)4- SO4-2 -0.012
+  B3O3(OH)4- Cl- 0.12
+  B3O3(OH)4- HCO3- -0.1
+  B3O3(OH)4- SO4-2 0.1
+  B4O5(OH)4-2 Cl- 0.074
+  B4O5(OH)4-2 HCO3- -0.087
+  B4O5(OH)4-2 SO4-2 0.12
+  Ba+2 Na+ 0.07 # ref. 3
+  Br- OH- -0.065
+  Ca+2 H+ 0.092
+  Ca+2 K+ -5.35e-3 0 0 3.08e-4 # ref. 3
+  Ca+2 Mg+2 0.007
+  Ca+2 Na+ 9.22e-2 0 0 -4.29e-4 1.21e-6 # ref. 3
+  Cl- CO3-2 -0.02
+  Cl- HCO3- 0.03
+  Cl- HSO4- -0.006
+  Cl- OH- -0.05
+  Cl- SO4-2 0.03 # ref. 3
+  CO3-2 OH- 0.1
+  CO3-2 SO4-2 0.02
+  H+ K+ 0.005
+  H+ Mg+2 0.1
+  H+ Na+ 0.036
+  HCO3- CO3-2 -0.04
+  HCO3- SO4-2 0.01
+  K+ Na+ -0.012
+  Mg+2 Na+ 0.07
+  Na+ Sr+2 0.051
+  OH- SO4-2 -0.013
 -LAMDA
-  B(OH)3    Cl-       0.091
-  B(OH)3    K+       -0.14
-  B(OH)3    Na+      -0.097
-  B(OH)3    SO4-2     0.018
-  B3O3(OH)4-  B(OH)3 -0.20
-  Ca+2      CO2       0.183
-  Ca+2      H4SiO4    0.238    # ref. 3
-  Cl-       CO2      -0.005
-  Cl-       H2Sg     -0.005
-  Cl-       (H2Sg)2  -0.005
-  CO2       CO2      -1.34e-2   348   0.803 # new VM("CO2"), CO2 solubilities at high P, 0 - 150�C
-  CO2       HSO4-    -0.003
-  CO2       K+        0.051
-  CO2       Mg+2      0.183
-  CO2       Na+       0.085
-  CO2       SO4-2     0.075              # Rumpf and Maurer, 1993.
-  H2Sg      Na+       0.1047  0  -0.0413 # Xia et al., 2000, Ind. Eng. Chem. Res. 39, 1064
-  H2Sg      SO4-2     0  0  0.679
-  (H2Sg)2   Na+       0.0123  0  0.256
-  H4SiO4    K+        0.0298   # ref. 3
-  H4SiO4    Li+       0.143    # ref. 3
-  H4SiO4    Mg+2      0.238  -1788   -9.023  0.0103    # ref. 3
-  H4SiO4    Na+       0.0566    75.3  0.115            # ref. 3
-  H4SiO4    SO4-2    -0.085      0    0.28  -8.25e-4   # ref. 3
+  B(OH)3 Cl- 0.091
+  B(OH)3 K+ -0.14
+  B(OH)3 Na+ -0.097
+  B(OH)3 SO4-2 0.018
+  B3O3(OH)4- B(OH)3 -0.2
+  Ca+2 CO2 0.183
+  Ca+2 H4SiO4 0.238 # ref. 3
+  Cl- CO2 -0.005
+  Cl- H2Sg -0.005
+  Cl- (H2Sg)2 -0.005
+  CO2 CO2 -1.34e-2 348 0.803 # new VM("CO2"), CO2 solubilities at high P, 0 - 150�C
+  CO2 HSO4- -0.003
+  CO2 K+ 0.051
+  CO2 Mg+2 0.183
+  CO2 Na+ 0.085
+  CO2 SO4-2 0.075 # Rumpf and Maurer, 1993
+  H2Sg Na+ 0.1047 0 -0.0413 # Xia et al., 2000, Ind. Eng. Chem. Res. 39, 1064
+  H2Sg SO4-2 0 0 0.679
+  (H2Sg)2 Na+ 0.0123 0 0.256
+  H4SiO4 K+ 0.0298 # ref. 3
+  H4SiO4 Li+ 0.143 # ref. 3
+  H4SiO4 Mg+2 0.238 -1788 -9.023 0.0103 # ref. 3
+  H4SiO4 Na+ 0.0566 75.3 0.115 # ref. 3
+  H4SiO4 SO4-2 -0.085 0 0.28 -8.25e-4 # ref. 3
 -ZETA
-  B(OH)3    Cl-       H+        -0.0102
-  B(OH)3    Na+       SO4-2      0.046
-  Cl-       H4SiO4    K+        -0.0153  # ref. 3
-  Cl-       H4SiO4    Li+       -0.0196  # ref. 3
-  CO2       Na+       SO4-2     -0.015
-  H2Sg      Cl-       Na+       -0.0123  # Xia et al., 2000, Ind. Eng. Chem. Res. 39, 1064
-  H2Sg      Na+       SO4-2      0.157
-  (H2Sg)2   Cl-       Na+        0.0119
-  (H2Sg)2   Na+       SO4-2     -0.167
+  B(OH)3 Cl- H+ -0.0102
+  B(OH)3 Na+ SO4-2 0.046
+  Cl- H4SiO4 K+ -0.0153 # ref. 3
+  Cl- H4SiO4 Li+ -0.0196 # ref. 3
+  CO2 Na+ SO4-2 -0.015
+  H2Sg Cl- Na+ -0.0123 # Xia et al., 2000, Ind. Eng. Chem. Res. 39, 1064
+  H2Sg Na+ SO4-2 0.157
+  (H2Sg)2 Cl- Na+ 0.0119
+  (H2Sg)2 Na+ SO4-2 -0.167
 -PSI
-  B(OH)4-     Cl-     Na+       -0.0073
-  B3O3(OH)4-  Cl-     Na+       -0.024
-  B4O5(OH)4-2 Cl-     Na+        0.026
-  Br-       K+        Na+       -0.0022
-  Br-       K+        OH-       -0.014
-  Br-       Na+       H+        -0.012
-  Br-       Na+       OH-       -0.018
-  Ca+2      Cl-       H+        -0.015
-  Ca+2      Cl-       K+        -0.025
-  Ca+2      Cl-       Mg+2      -0.012
-  Ca+2      Cl-       Na+       -1.48e-2  0    0  -5.2e-6       # ref. 3
-  Ca+2      Cl-       OH-       -0.025
-  Ca+2      Cl-       SO4-2     -0.122    0    0  -1.21e-3      # ref. 3
-  Ca+2      K+        SO4-2     -0.0365                         # ref. 3
-  Ca+2      Mg+2      SO4-2      0.024
-  Ca+2      Na+       SO4-2     -0.055  17.2                    # ref. 3
-  Cl-       Br-       K+         0
-  Cl-       CO3-2     K+         0.004
-  Cl-       CO3-2     Na+        0.0085
-  Cl-       H+        K+        -0.011
-  Cl-       H+        Mg+2      -0.011
-  Cl-       H+        Na+       -0.004
-  Cl-       HCO3-     Mg+2      -0.096
-  Cl-       HCO3-     Na+        0                              # ref. 3 + new -analytic for calcite
-  Cl-       HSO4-     H+         0.013
-  Cl-       HSO4-     Na+       -0.006
-  Cl-       K+        Mg+2      -0.022  -14.27                  # ref. 3
-  Cl-       K+        Na+       -0.0015   0    0   1.8e-5       # ref. 3
-  Cl-       K+        OH-       -0.006
-  Cl-       K+        SO4-2     -1e-3                           # ref. 3
-  Cl-       Mg+2      MgOH+      0.028
-  Cl-       Mg+2      Na+       -0.012   -9.51 # ref. 3
-  Cl-       Mg+2      SO4-2     -0.008   32.63 # ref. 3
-  Cl-       Na+       OH-       -0.006
-  Cl-       Na+       SO4-2      0             # ref. 3
-  Cl-       Na+       Sr+2      -0.0021
-  CO3-2     HCO3-     K+         0.012
-  CO3-2     HCO3-     Na+        0.002
-  CO3-2     K+        Na+        0.003
-  CO3-2     K+        OH-       -0.01
-  CO3-2     K+        SO4-2     -0.009
-  CO3-2     Na+       OH-       -0.017
-  CO3-2     Na+       SO4-2     -0.005
-  H+        HSO4-     K+        -0.0265
-  H+        HSO4-     Mg+2      -0.0178
-  H+        HSO4-     Na+       -0.0129
-  H+        K+        Br-       -0.021
-  H+        K+        SO4-2      0.197
-  HCO3-     K+        Na+       -0.003
-  HCO3-     Mg+2      SO4-2     -0.161
-  HCO3-     Na+       SO4-2     -0.005
-  HSO4-     K+        SO4-2     -0.0677
-  HSO4-     Mg+2      SO4-2     -0.0425
-  HSO4-     Na+       SO4-2     -0.0094
-  K+        Mg+2      SO4-2     -0.048
-  K+        Na+       SO4-2     -0.010
-  K+        OH-       SO4-2     -0.050
-  Mg+2      Na+       SO4-2     -0.015
-  Na+       OH-       SO4-2     -0.009
+  B(OH)4- Cl- Na+ -0.0073
+  B3O3(OH)4- Cl- Na+ -0.024
+  B4O5(OH)4-2 Cl- Na+ 0.026
+  Br- K+ Na+ -0.0022
+  Br- K+ OH- -0.014
+  Br- Na+ H+ -0.012
+  Br- Na+ OH- -0.018
+  Ca+2 Cl- H+ -0.015
+  Ca+2 Cl- K+ -0.025
+  Ca+2 Cl- Mg+2 -0.012
+  Ca+2 Cl- Na+ -1.48e-2 0 0 -5.2e-6 # ref. 3
+  Ca+2 Cl- OH- -0.025
+  Ca+2 Cl- SO4-2 -0.122 0 0 -1.21e-3 # ref. 3
+  Ca+2 K+ SO4-2 -0.0365 # ref. 3
+  Ca+2 Mg+2 SO4-2 0.024
+  Ca+2 Na+ SO4-2 -0.055 17.2 # ref. 3
+  Cl- Br- K+ 0
+  Cl- CO3-2 K+ 0.004
+  Cl- CO3-2 Na+ 0.0085
+  Cl- H+ K+ -0.011
+  Cl- H+ Mg+2 -0.011
+  Cl- H+ Na+ -0.004
+  Cl- HCO3- Mg+2 -0.096
+  Cl- HCO3- Na+ 0 # ref. 3  new -analytic for calcite
+  Cl- HSO4- H+ 0.013
+  Cl- HSO4- Na+ -0.006
+  Cl- K+ Mg+2 -0.022 -14.27 # ref. 3
+  Cl- K+ Na+ -0.0015 0 0 1.8e-5 # ref. 3
+  Cl- K+ OH- -0.006
+  Cl- K+ SO4-2 -1e-3 # ref. 3
+  Cl- Mg+2 MgOH+ 0.028
+  Cl- Mg+2 Na+ -0.012 -9.51 # ref. 3
+  Cl- Mg+2 SO4-2 -0.008 32.63 # ref. 3
+  Cl- Na+ OH- -0.006
+  Cl- Na+ SO4-2 0 # ref. 3
+  Cl- Na+ Sr+2 -0.0021
+  CO3-2 HCO3- K+ 0.012
+  CO3-2 HCO3- Na+ 0.002
+  CO3-2 K+ Na+ 0.003
+  CO3-2 K+ OH- -0.01
+  CO3-2 K+ SO4-2 -0.009
+  CO3-2 Na+ OH- -0.017
+  CO3-2 Na+ SO4-2 -0.005
+  H+ HSO4- K+ -0.0265
+  H+ HSO4- Mg+2 -0.0178
+  H+ HSO4- Na+ -0.0129
+  H+ K+ Br- -0.021
+  H+ K+ SO4-2 0.197
+  HCO3- K+ Na+ -0.003
+  HCO3- Mg+2 SO4-2 -0.161
+  HCO3- Na+ SO4-2 -0.005
+  HSO4- K+ SO4-2 -0.0677
+  HSO4- Mg+2 SO4-2 -0.0425
+  HSO4- Na+ SO4-2 -0.0094
+  K+ Mg+2 SO4-2 -0.048
+  K+ Na+ SO4-2 -0.01
+  K+ OH- SO4-2 -0.05
+  Mg+2 Na+ SO4-2 -0.015
+  Na+ OH- SO4-2 -0.009
 EXCHANGE_MASTER_SPECIES
-	X       X-
+	X X-
 EXCHANGE_SPECIES
 	X- = X-
-	log_k	0.0
+	log_k 0
 
 	Na+ + X- = NaX
-	log_k   0.0
+	log_k 0
 
 	K+ + X- = KX
-	log_k   0.7
-	delta_h  -4.3   # Jardine & Sparks, 1984
+	log_k 0.7
+	delta_h -4.3 # Jardine & Sparks, 1984
 
 	Li+ + X- = LiX
-	log_k   -0.08
-	delta_h  1.4    # Merriam & Thomas, 1956
+	log_k -0.08
+	delta_h 1.4 # Merriam & Thomas, 1956
 
-	Ca+2 + 2X- = CaX2
-	log_k   0.8
-	delta_h  7.2    # Van Bladel & Gheyl, 1980
+	Ca+2 + 2 X- = CaX2
+	log_k 0.8
+	delta_h 7.2 # Van Bladel & Gheyl, 1980
 
-	Mg+2 + 2X- = MgX2
-	log_k   0.6
-	delta_h  7.4    # Laudelout et al., 1968
+	Mg+2 + 2 X- = MgX2
+	log_k 0.6
+	delta_h 7.4 # Laudelout et al., 1968
 
-	Sr+2 + 2X- = SrX2
-	log_k   0.91
-	delta_h  5.5    # Laudelout et al., 1968
+	Sr+2 + 2 X- = SrX2
+	log_k 0.91
+	delta_h 5.5 # Laudelout et al., 1968
 
-	Ba+2 + 2X- = BaX2
-	log_k   0.91
-	delta_h  4.5    # Laudelout et al., 1968
+	Ba+2 + 2 X- = BaX2
+	log_k 0.91
+	delta_h 4.5 # Laudelout et al., 1968
 
-	Mn+2 + 2X- = MnX2
-	log_k   0.52
+	Mn+2 + 2 X- = MnX2
+	log_k 0.52
 
-	Fe+2 + 2X- = FeX2
-	log_k   0.44
+	Fe+2 + 2 X- = FeX2
+	log_k 0.44
 
 SURFACE_MASTER_SPECIES
-	Hfo_s  Hfo_sOH
-	Hfo_w  Hfo_wOH
+	Hfo_s Hfo_sOH
+	Hfo_w Hfo_wOH
 SURFACE_SPECIES
 #   All surface data from
 #   Dzombak and Morel, 1990
@@ -834,24 +838,24 @@ SURFACE_SPECIES
 #   strong binding site--Hfo_s,
 
 	Hfo_sOH = Hfo_sOH
-	log_k  0.0
+	log_k 0
 
-	Hfo_sOH  + H+ = Hfo_sOH2+
-	log_k  7.29    # = pKa1,int
+	Hfo_sOH + H+ = Hfo_sOH2+
+	log_k 7.29 # = pKa1,int
 
 	Hfo_sOH = Hfo_sO- + H+
-	log_k  -8.93   # = -pKa2,int
+	log_k -8.93 # = -pKa2,int
 
 #   weak binding site--Hfo_w
 
 	Hfo_wOH = Hfo_wOH
-	log_k  0.0
+	log_k 0
 
-	Hfo_wOH  + H+ = Hfo_wOH2+
-	log_k  7.29    # = pKa1,int
+	Hfo_wOH + H+ = Hfo_wOH2+
+	log_k 7.29 # = pKa1,int
 
 	Hfo_wOH = Hfo_wO- + H+
-	log_k  -8.93   # = -pKa2,int
+	log_k -8.93 # = -pKa2,int
 
 ###############################################
 #	CATIONS			#
@@ -861,25 +865,25 @@ SURFACE_SPECIES
 #
 #   Calcium
 	Hfo_sOH + Ca+2 = Hfo_sOHCa+2
-	log_k  4.97
+	log_k 4.97
 
 	Hfo_wOH + Ca+2 = Hfo_wOCa+ + H+
 	log_k -5.85
 #   Strontium
 	Hfo_sOH + Sr+2 = Hfo_sOHSr+2
-	log_k  5.01
+	log_k 5.01
 
 	Hfo_wOH + Sr+2 = Hfo_wOSr+ + H+
 	log_k -6.58
 
-	Hfo_wOH + Sr+2 + H2O = Hfo_wOSrOH + 2H+
-	log_k -17.60
+	Hfo_wOH + Sr+2 + H2O = Hfo_wOSrOH + 2 H+
+	log_k -17.6
 #   Barium
 	Hfo_sOH + Ba+2 = Hfo_sOHBa+2
-	log_k  5.46
+	log_k 5.46
 
 	Hfo_wOH + Ba+2 = Hfo_wOBa+ + H+
-	log_k  -7.2		# table 10.5
+	log_k -7.2 # table 10.5
 #
 #   Derived constants table 10.5
 #
@@ -888,10 +892,10 @@ SURFACE_SPECIES
 	log_k -4.6
 #   Manganese
 	Hfo_sOH + Mn+2 = Hfo_sOMn+ + H+
-	log_k  -0.4		# table 10.5
+	log_k -0.4 # table 10.5
 
 	Hfo_wOH + Mn+2 = Hfo_wOMn+ + H+
-	log_k -3.5		# table 10.5
+	log_k -3.5 # table 10.5
 # Iron
 #	Hfo_sOH + Fe+2 = Hfo_sOFe+ + H+
 #	log_k   0.7     # LFER using table 10.5
@@ -901,12 +905,12 @@ SURFACE_SPECIES
 
 # Iron, strong site: Appelo, Van der Weiden, Tournassat & Charlet, subm.
 	Hfo_sOH + Fe+2 = Hfo_sOFe+ + H+
-	log_k   -0.95
+	log_k -0.95
 # Iron, weak site: Liger et al., GCA 63, 2939, re-optimized for D&M
 	Hfo_wOH + Fe+2 = Hfo_wOFe+ + H+
 	log_k -2.98
 
-	Hfo_wOH + Fe+2 + H2O = Hfo_wOFeOH + 2H+
+	Hfo_wOH + Fe+2 + H2O = Hfo_wOFeOH + 2 H+
 	log_k -11.55
 
 ###############################################
@@ -920,31 +924,31 @@ SURFACE_SPECIES
 #
 #   Borate
 	Hfo_wOH + B(OH)3 = Hfo_wH2BO3 + H2O
-	log_k   0.62
+	log_k 0.62
 #
 #   Anions from table 10.8
 #
 #   Sulfate
 	Hfo_wOH + SO4-2 + H+ = Hfo_wSO4- + H2O
-	log_k   7.78
+	log_k 7.78
 
 	Hfo_wOH + SO4-2 = Hfo_wOHSO4-2
-	log_k   0.79
+	log_k 0.79
 #
 # Carbonate: Van Geen et al., 1994 reoptimized for HFO
 # 0.15 g HFO/L has 0.344 mM sites == 2 g of Van Geen's Goethite/L
 #
 	Hfo_wOH + CO3-2 + H+ = Hfo_wCO3- + H2O
-	log_k   12.56
+	log_k 12.56
 
-	Hfo_wOH + CO3-2 + 2H+= Hfo_wHCO3 + H2O
-	log_k   20.62
+	Hfo_wOH + CO3-2 + 2 H+ = Hfo_wHCO3 + H2O
+	log_k 20.62
 #
 # Silicate: Swedlund, P.J. and Webster, J.G., 1999. Water Research 33, 3413-3422.
 #
-	Hfo_wOH + H4SiO4 = Hfo_wH3SiO4 + H2O        ; log_K   4.28 
-	Hfo_wOH + H4SiO4 = Hfo_wH2SiO4- + H+ + H2O  ; log_K  -3.22 
-	Hfo_wOH + H4SiO4 = Hfo_wHSiO4-2 + 2H+ + H2O ; log_K -11.69
+	Hfo_wOH + H4SiO4 = Hfo_wH3SiO4 + H2O; log_K 4.28
+	Hfo_wOH + H4SiO4 = Hfo_wH2SiO4- + H+ + H2O; log_K -3.22
+	Hfo_wOH + H4SiO4 = Hfo_wHSiO4-2 + 2 H+ + H2O; log_K -11.69
 
 MEAN_GAMMAS
 CaCl2    Ca+2  1  Cl-    2
diff --git a/sit.dat b/sit.dat
index 2e019ce2..a14fc99d 100644
--- a/sit.dat
+++ b/sit.dat
@@ -7,10 +7,12 @@ SOLUTION_SPECIES
 # Database date: 22/08/2023 0:00:00
 # Generated by XCheck Tool v5.2.0
 # Comment: tidied with lsp.exe from https://phreeplot.org/lsp/lsp.html 
-
+# Redox states modified by David Parkhurst May 18, 2024
+# GFW of S(6) and Si modified by David Parkhurst May 18, 2024
 SOLUTION_MASTER_SPECIES
 #element       species        alk            gfw_formula    element_gfw    
-E              e-             0              0              0              
+E              e-             1              0              0        
+# DLP: Set Alkalinity to 1 to account for non-master species with e- in equations      
 Alkalinity     CO3-2          1              Ca0.5(CO3)0.5  50.0436        
 Adipate        Adipate-2      1              Adipate        144.0700       
 Acetate        Acetate-       1              Acetate        59.0100        
@@ -29,13 +31,17 @@ B              B(OH)4-        1              B              10.8110
 Ba             Ba+2           0              Ba             137.3270       
 Be             Be+2           0              Be             9.0122         
 Br             Br-            0              Br             79.9040        
-C              CO3-2          2              C              12.0110        
+C              CO3-2          2              C              12.0110 
+C(2)           CO             0              C       # DLP
 C(+4)          CO3-2          2              C              12.0110        
 C(-4)          CH4            0              C              12.0110        
 Ca             Ca+2           0              Ca             40.0780        
 Cd             Cd+2           -1             Cd             112.4110       
 Cit            Cit-3          1              Cit            189.1013       
-Cl             Cl-            0              Cl             35.4527        
+Cl             Cl-            0              Cl             35.4527   
+Cl(-1)         Cl-            0              Cl      # DLP
+Cl(0)          Cl2            0              Cl      # DLP
+Cl(7)          ClO4-          0              Cl      # DLP
 Cm             Cm+3           0              Cm             247.0000       
 Co             Co+2           0              Co             58.9332        
 Cr             CrO4-2         1              Cr             51.9961        
@@ -64,15 +70,24 @@ Hg(+2)         Hg+2           -2             Hg             200.5900
 Hg(+1)         Hg2+2          0              Hg             200.5900       
 Ho             Ho+3           0              Ho             164.9303       
 I              I-             0              I              126.9045       
-I(-1)          I-             0              I              126.9045       
-I(+5)          IO3-           0              I              126.9045       
+I(-1)          I-             0              I              126.9045  
+I(1)           IO-            0              I # DLP 
+I(+5)          IO3-           0              I              126.9045  
+I(7)           IO4-           0              I # DLP
 Isa            HIsa-          0              Isa            178.1421       
 K              K+             0              K              39.0983        
 Li             Li+            0              Li             6.9410         
 Malonate       Malonate-2     1              Malonate       102.0464       
 Mg             Mg+2           0              Mg             24.3050        
-Mn             Mn+2           0              Mn             54.9380        
-Mo             MoO4-2         0              Mo             95.9400        
+Mn             Mn+2           0              Mn             54.9380 
+Mn(+2)         Mn+2           0              Mn # DLP
+Mn(+3)         Mn+3           0              Mn # DLP
+Mn(+5)         MnO4-3         0              Mn # DLP
+Mn(+6)         MnO4-2         0              Mn # DLP
+Mn(+7)         MnO4-          0              Mn # DLP 
+Mo             MoO4-2         0              Mo             95.9400 
+Mo(6)          MoO4-2         0              Mo # DLP
+Mo(3)          Mo+3           0              Mo # DLP       
 N              NO3-           0              N              14.0067        
 N(+5)          NO3-           0              N              14.0067        
 N(-3)          NH3            1              N              14.0067        
@@ -105,11 +120,12 @@ Pyrophos       Pyrophos-4     2              Pyrophos       173.9500
 Ra             Ra+2           0              Ra             226.0250       
 Rb             Rb+            0              Rb             85.4678        
 S              SO4-2          0              S              32.0660        
-S(+6)          SO4-2          0              S              32.0660        
+S(+6)          SO4-2          0              SO4            32.0660       # DLP  
 S(-2)          HS-            1              S              32.0660        
 S(+2)          S2O3-2         0              S              32.0660        
 S(+3)          S2O4-2         0              S              32.0660        
-S(+4)          SO3-2          1              S              32.0660        
+S(+4)          SO3-2          1              S              32.0660 
+S(8)           HSO5-          0              S # DLP
 Sb             Sb(OH)3        0              Sb             121.7600       
 Sb(+3)         Sb(OH)3        0              Sb             121.7600       
 Sb(+5)         Sb(OH)5        -6             Sb             121.7600       
@@ -117,7 +133,7 @@ Se             SeO4-2         0              Se             78.9600
 Se(+6)         SeO4-2         0              Se             78.9600        
 Se(-2)         HSe-           -1             Se             78.9600        
 Se(+4)         SeO3-2         1              Se             78.9600        
-Si             H4(SiO4)       0              Si             28.0855        
+Si             H4(SiO4)       0              SiO2           28.0855        # DLP
 Sm             Sm+3           0              Sm             150.3600       
 Sn             Sn+2           -2             Sn             118.7100       
 Sn(+2)         Sn+2           -2             Sn             118.7100       
@@ -1782,6 +1798,7 @@ Am+3 + 3 CO3-2 = Am(CO3)3-3
       -analytic 14.6E+0 00E+0 00E+0 00E+0 00E+0
 
 Am+3 - e- + 5 CO3-2 = Am(CO3)5-6
+# This reaction should be written with Am+4
       log_k -5.1 #03GUI/FAN
       -analytic -51E-1 00E+0 00E+0 00E+0 00E+0
 
@@ -4525,15 +4542,17 @@ H+ + S2O4-2 = HS2O4-
       -analytic 13.29025E+0 00E+0 -21.9141E+3 00E+0 00E+0
 
 - 2 e- + 3 I- = I3-
+# DLP: This species will be in the I(-1) mole balance
       log_k -18.17
       delta_h 118.877 #kJ/mol
 #     Enthalpy of formation: -51.463   kJ/mol  92JOH/OEL
       -analytic 26.56356E-1 00E+0 -62.09378E+2 00E+0 00E+0
-
+	  
 - 2 e- + 2 Cl- + I- = ICl2-
+# DLP: This species will be in the I(-1) and Cl(-1) mole balances
       log_k -26.8 #96FAL/REA
       -analytic -26.8E+0 00E+0 00E+0 00E+0 00E+0
-
+	  
 - 2 H+ - 2 e- + I- + H2O = IO-
       log_k -44 #96FAL/REA
       -analytic -44E+0 00E+0 00E+0 00E+0 00E+0
@@ -6618,36 +6637,42 @@ I- + Rb+ = RbI
       -analytic -42.62245E-1 00E+0 -38.27577E+2 00E+0 00E+0
 
 - 2 H+ - 2 e- + 2 HS- = S2-2
+# DLP: This species will be in the S(-2) mole balance
       log_k -10.54
       delta_h 67.64 #kJ/mol
 #     Enthalpy of formation: +35.040   kJ/mol  04CHI
       -analytic 13.10019E-1 00E+0 -35.33083E+2 00E+0 00E+0
 
 2 H+ + 2 SO3-2 - H2O = S2O5-2
+# DLP: This species will be in the S(4) mole balance
       log_k 12.85 #85GOL/PAR
       delta_h 2.606 #kJ/mol
 #     Enthalpy of formation: -973.684  kJ/mol
       -analytic 13.30655E+0 00E+0 -13.61209E+1 00E+0 00E+0
 
 - 2 e- + 2 SO4-2 = S2O8-2
+# DLP: This species will be in the S(6) mole balance
       log_k -65.38
       delta_h 473.98 #kJ/mol
 #     Enthalpy of formation: -1344.700 kJ/mol  82WAG/EVA
       -analytic 17.65773E+0 00E+0 -24.7577E+3 00E+0 00E+0
 
 - 3 H+ - 4 e- + 3 HS- = S3-2
+# DLP: This species will be in the S(-2) mole balance
       log_k -6.51
       delta_h 74.84 #kJ/mol
 #     Enthalpy of formation: +25.940   kJ/mol  74NAU/RYZ
       -analytic 66.01405E-1 00E+0 -39.09165E+2 00E+0 00E+0
 
 6 H+ + 2 e- + 3 SO3-2 - 3 H2O = S3O6-2
+# DLP: This species will be in the S(4) mole balance
       log_k 36.82
       delta_h -131.646 #kJ/mol
 #     Enthalpy of formation: -1167.336 kJ/mol  04CHI
       -analytic 13.75661E+0 00E+0 68.76349E+2 00E+0 00E+0
 
 - 4 H+ - 6 e- + 4 HS- = S4-2
+# DLP: This species will be in the S(-2) mole balance
       log_k -3.58
       delta_h 88.21 #kJ/mol
 #     Enthalpy of formation: +23.010   kJ/mol  74NAU/RYZ
@@ -6660,12 +6685,14 @@ I- + Rb+ = RbI
       -analytic 18.09898E+0 00E+0 21.67581E+3 00E+0 00E+0
 
 - 5 H+ - 8 e- + 5 HS- = S5-2
+# DLP: This species will be in the S(-2) mole balance
       log_k -0.87
       delta_h 102.84 #kJ/mol
 #     Enthalpy of formation: +21.340   kJ/mol  74NAU/RYZ
       -analytic 17.14679E+0 00E+0 -53.71707E+2 00E+0 00E+0
 
 18 H+ + 10 e- + 5 SO3-2 - 9 H2O = S5O6-2
+# DLP: This species will be in the S(4) mole balance
       log_k 115.39
       delta_h -592.874 #kJ/mol
 #     Enthalpy of formation: -1175.704 kJ/mol  04CHI
@@ -6748,14 +6775,17 @@ H+ + Sb(OH)5 - H2O = Sb(OH)4+
       -analytic -14.91E+0 00E+0 00E+0 00E+0 00E+0
 
 - 2 H+ - 2 e- + 2 HSe- = Se2-2
+# DLP: This species will be in the Se(-2) mole balance
       log_k -4.5 #05OLI/NOL
       -analytic -45E-1 00E+0 00E+0 00E+0 00E+0
 
 - 3 H+ - 4 e- + 3 HSe- = Se3-2
+# DLP: This species will be in the Se(-2) mole balance
       log_k 5.24 #05OLI/NOL
       -analytic 52.4E-1 00E+0 00E+0 00E+0 00E+0
 
 - 4 H+ - 6 e- + 4 HSe- = Se4-2
+# DLP: This species will be in the Se(-2) mole balance
       log_k 13.38 #05OLI/NOL
       -analytic 13.38E+0 00E+0 00E+0 00E+0 00E+0
 
@@ -7956,6 +7986,7 @@ UO2+2 + H+ + SeO3-2 = UO2HSeO3+
       -analytic 11.63E+0 00E+0 00E+0 00E+0 00E+0
 
 UO2+2 - 6 H+ - 6 e- + I- + 3 H2O = UO2IO3+
+# DLP: This species will be in the U(6) and I(-1) mole balance
       log_k -109.56 #92GRE/FUG
       delta_h 704.37 #kJ/mol 92GRE/FUG
 #     Enthalpy of formation: -1228.900 kJ/mol
diff --git a/wateq4f.dat b/wateq4f.dat
index 8461c4bb..3e69cd86 100644
--- a/wateq4f.dat
+++ b/wateq4f.dat
@@ -1,1397 +1,1401 @@
-# $Id$ 
+# File 1 = C:\GitPrograms\phreeqc3-1\database\wateq4f.dat, 15/03/2024  15:31, 4032 lines, 106804 bytes, md5=b01313c8049bbc106fe5ce9b15afa3e2
+# Created 17 May 2024 14:30:45
+# c:\3rdParty\lsp\lsp.exe  -f2 -k="asis" -ts "wateq4f.dat"
+
+# $Id$
 # Revised arsenic data from Archer and Nordstrom (2002)
 
 SOLUTION_MASTER_SPECIES
 
-Ag       Ag+            0.0     107.868         107.868
-Al       Al+3           0.0     26.9815         26.9815
-Alkalinity CO3-2        1.0     50.05           50.05
-As       H3AsO4        -1.0     74.9216         74.9216
-As(+3)   H3AsO3         0.0     74.9216         74.9216
-As(+5)   H3AsO4        -1.0     74.9216
-B        H3BO3          0.0     10.81           10.81
-Ba       Ba+2           0.0     137.34          137.34
-Br       Br-            0.0     79.904          79.904
-C        CO3-2          2.0     61.0173         12.0111
-C(+4)    CO3-2          2.0     61.0173
-C(-4)    CH4            0.0     16.042
-Ca       Ca+2           0.0     40.08           40.08
-Cd       Cd+2           0.0     112.4           112.4
-Cl       Cl-            0.0     35.453          35.453
-Cs       Cs+            0.0     132.905         132.905
-Cu       Cu+2           0.0     63.546          63.546
-Cu(+1)   Cu+1           0.0     63.546          
-Cu(+2)   Cu+2           0.0     63.546          
-E        e-             0.0     0.0             0.0
-F        F-             0.0     18.9984         18.9984
-Fe       Fe+2           0.0     55.847          55.847
-Fe(+2)   Fe+2           0.0     55.847
-Fe(+3)   Fe+3           -2.0    55.847
-Fulvate  Fulvate-2      0.0     650.            650.
-H        H+             -1.     1.008           1.008
-H(0)     H2             0.0     1.008
-H(1)     H+             -1.     1.008
-Humate   Humate-2       0.0     2000.           2000.
-I        I-             0.0     126.9044        126.9044
-K        K+             0.0     39.102          39.102
-Li       Li+            0.0     6.939           6.939
-Mg       Mg+2           0.0     24.312          24.312
-Mn       Mn+2           0.0     54.938          54.938
-Mn(2)    Mn+2           0.0     54.938
-Mn(3)    Mn+3           0.0     54.938
-Mn(6)    MnO4-2         0.0     54.938
-Mn(7)    MnO4-          0.0     54.938
-N        NO3-           0.0     14.0067         14.0067
-N(-3)    NH4+           0.0     14.0067
-N(0)     N2             0.0     14.0067
-N(+3)    NO2-           0.0     14.0067
-N(+5)    NO3-           0.0     14.0067
-Na       Na+            0.0     22.9898         22.9898
-Ni       Ni+2           0.0     58.71           58.71
-O        H2O            0.0     16.00           16.00
-O(-2)    H2O            0.0     18.016
-O(0)     O2             0.0     16.00
-P        PO4-3          2.0     30.9738         30.9738
-Pb       Pb+2           0.0     207.19          207.19
-Rb       Rb+            0.0     85.47           85.47
-S        SO4-2          0.0     96.0616         32.064
-S(-2)    H2S            0.0     32.064
-S(6)     SO4-2          0.0     96.0616
-Se       SeO4-2         0.0     78.96           78.96
-Se(-2)   HSe-           0.0     78.96
-Se(4)    SeO3-2         0.0     78.96
-Se(6)    SeO4-2         0.0     78.96
-Si       H4SiO4         0.0     60.0843         28.0843
-Sr       Sr+2           0.0     87.62           87.62
-Zn       Zn+2           0.0     65.37           65.37
-U        UO2+2          0.0     238.0290        238.0290
-U(3)     U+3            0.0     238.0290        238.0290
-U(4)     U+4            0.0     238.0290        238.0290
-U(5)     UO2+           0.0     238.0290        238.0290
-U(6)     UO2+2          0.0     238.0290        238.0290
+Ag Ag+ 0 107.868 107.868
+Al Al+3 0 26.9815 26.9815
+Alkalinity CO3-2 1 50.05 50.05
+As H3AsO4 -1 74.9216 74.9216
+As(+3) H3AsO3 0 74.9216 74.9216
+As(+5) H3AsO4 -1 74.9216
+B H3BO3 0 10.81 10.81
+Ba Ba+2 0 137.34 137.34
+Br Br- 0 79.904 79.904
+C CO3-2 2 61.0173 12.0111
+C(+4) CO3-2 2 61.0173
+C(-4) CH4 0 16.042
+Ca Ca+2 0 40.08 40.08
+Cd Cd+2 0 112.4 112.4
+Cl Cl- 0 35.453 35.453
+Cs Cs+ 0 132.905 132.905
+Cu Cu+2 0 63.546 63.546
+Cu(+1) Cu+1 0 63.546
+Cu(+2) Cu+2 0 63.546
+E e- 1 0 0
+F F- 0 18.9984 18.9984
+Fe Fe+2 0 55.847 55.847
+Fe(+2) Fe+2 0 55.847
+Fe(+3) Fe+3 -2 55.847
+Fulvate Fulvate-2 0 650 650
+H H+ -1 1.008 1.008
+H(0) H2 0 1.008
+H(1) H+ -1 1.008
+Humate Humate-2 0 2000 2000
+I I- 0 126.9044 126.9044
+K K+ 0 39.102 39.102
+Li Li+ 0 6.939 6.939
+Mg Mg+2 0 24.312 24.312
+Mn Mn+2 0 54.938 54.938
+Mn(2) Mn+2 0 54.938
+Mn(3) Mn+3 0 54.938
+Mn(6) MnO4-2 0 54.938
+Mn(7) MnO4- 0 54.938
+N NO3- 0 14.0067 14.0067
+N(-3) NH4+ 0 14.0067
+N(0) N2 0 14.0067
+N(+3) NO2- 0 14.0067
+N(+5) NO3- 0 14.0067
+Na Na+ 0 22.9898 22.9898
+Ni Ni+2 0 58.71 58.71
+O H2O 0 16 16
+O(-2) H2O 0 18.016
+O(0) O2 0 16
+P PO4-3 2 30.9738 30.9738
+Pb Pb+2 0 207.19 207.19
+Rb Rb+ 0 85.47 85.47
+S SO4-2 0 96.0616 32.064
+S(-2) H2S 0 32.064
+S(6) SO4-2 0 96.0616
+Se SeO4-2 0 78.96 78.96
+Se(-2) HSe- 0 78.96
+Se(4) SeO3-2 0 78.96
+Se(6) SeO4-2 0 78.96
+Si H4SiO4 0 60.0843 28.0843
+Sr Sr+2 0 87.62 87.62
+Zn Zn+2 0 65.37 65.37
+U UO2+2 0 238.029 238.029
+U(3) U+3 0 238.029 238.029
+U(4) U+4 0 238.029 238.029
+U(5) UO2+ 0 238.029 238.029
+U(6) UO2+2 0 238.029 238.029
 
 SOLUTION_SPECIES
 
 #H+ primary master species
         H+ = H+
-        log_k           0.0
-        -gamma    9.0    0.0
+        log_k 0
+        -gamma 9 0
 
 #e- primary master species
         e- = e-
-        log_k           0.0
+        log_k 0
 
 #H2O primary master species
         H2O = H2O
-        log_k           0.0
+        log_k 0
 
 #Ag+ primary master species
         Ag+ = Ag+
-        log_k           0.0
+        log_k 0
 
 #Al+3 primary master species
         Al+3 = Al+3
-        log_k           0.0
-        -gamma  9.0     0.0 
+        log_k 0
+        -gamma 9 0
 
 #H3AsO4 primary master species
         H3AsO4 = H3AsO4
-        log_k           0.0
+        log_k 0
 
 #H3BO3 primary master species
         H3BO3 = H3BO3
-        log_k           0.0
+        log_k 0
 
 #Ba+2 primary master species
         Ba+2 = Ba+2
-        log_k           0.0
-        -gamma  5.0     0.0 
+        log_k 0
+        -gamma 5 0
 
 #Br- primary master species
         Br- = Br-
-        log_k           0.0
+        log_k 0
 
 #CO3-2 primary master species
         CO3-2 = CO3-2
-        log_k           0.0
-        -gamma  5.4     0.0
+        log_k 0
+        -gamma 5.4 0
 
 #Ca+2 primary master species
         Ca+2 = Ca+2
-        log_k           0.0
-        -gamma  5.0     0.165
+        log_k 0
+        -gamma 5 0.165
 
 #Cd+2 primary master species
         Cd+2 = Cd+2
-        log_k           0.0
+        log_k 0
 
 #Cl- primary master species
         Cl- = Cl-
-        log_k           0.0
-        -gamma  3.5     0.015
+        log_k 0
+        -gamma 3.5 0.015
 
 #Cs+ primary master species
         Cs+ = Cs+
-        log_k           0.0
+        log_k 0
 
 #Cu+2 primary master species
         Cu+2 = Cu+2
-        log_k           0.0
-        -gamma  6.0     0.0
+        log_k 0
+        -gamma 6 0
 
 #F- primary master species
         F- = F-
-        log_k           0.0
-        -gamma  3.5     0.0 
+        log_k 0
+        -gamma 3.5 0
 
 #Fe+2 primary master species
         Fe+2 = Fe+2
-        log_k           0.0
-        -gamma  6.0     0.0
-        
+        log_k 0
+        -gamma 6 0
+
 #Fulvate-2 primary master species
         Fulvate-2 = Fulvate-2
-        log_k           0.0
+        log_k 0
 
 #Humate-2 primary master species
         Humate-2 = Humate-2
-        log_k           0.0
+        log_k 0
 
 #I- primary master species
         I- = I-
-        log_k           0.0
+        log_k 0
 
 #K+ primary master species
         K+ = K+
-        log_k           0.0
-        -gamma  3.5     0.015
+        log_k 0
+        -gamma 3.5 0.015
 
 #Li+ primary master species
         Li+ = Li+
-        log_k           0.0
-        -gamma  6.0     0.0 
+        log_k 0
+        -gamma 6 0
 
 #Mg+2 primary master species
         Mg+2 = Mg+2
-        log_k           0.0
-        -gamma  5.5     0.200
+        log_k 0
+        -gamma 5.5 0.2
 
 #Mn+2 primary master species
         Mn+2 = Mn+2
-        log_k           0.0
-        -gamma  6.0     0.0
+        log_k 0
+        -gamma 6 0
 
 #NO3- primary master species
         NO3- = NO3-
-        log_k           0.0
-        -gamma  3.0     0.0 
+        log_k 0
+        -gamma 3 0
 
 #Na+ primary master species
         Na+ = Na+
-        log_k           0.0
-        -gamma  4.0     0.075
+        log_k 0
+        -gamma 4 0.075
 
 #Ni+2 primary master species
         Ni+2 = Ni+2
-        log_k           0.0
+        log_k 0
 
 #PO4-3 primary master species
         PO4-3 = PO4-3
-        log_k           0.0
-        -gamma  5.0     0.0 
+        log_k 0
+        -gamma 5 0
 
 #Pb+2 primary master species
         Pb+2 = Pb+2
-        log_k           0.0
+        log_k 0
 
 #Rb+ primary master species
         Rb+ = Rb+
-        log_k           0.0
+        log_k 0
 
 #SO4-2 primary master species
         SO4-2 = SO4-2
-        log_k           0.0
-        -gamma  5.0     -0.040
+        log_k 0
+        -gamma 5 -0.04
 
 #SeO4-2 primary master species
         SeO4-2 = SeO4-2
-        log_k           0.0
+        log_k 0
 
 #H4SiO4 primary master species
         H4SiO4 = H4SiO4
-        log_k           0.0
+        log_k 0
 
 #Sr+2 primary master species
         Sr+2 = Sr+2
-        log_k           0.0
-        -gamma  5.26    0.121
+        log_k 0
+        -gamma 5.26 0.121
 
 #UO2+2 primary master species
         UO2+2 = UO2+2
-        log_k           0.0
+        log_k 0
 
 #Zn+2 primary master species
         Zn+2 = Zn+2
-        log_k           0.0
-        -gamma  6.0     0.0
+        log_k 0
+        -gamma 6 0
 
 #Fe+3 secondary master species  0
-        Fe+2 = Fe+3 + e- 
-        log_k           -13.020
-        delta_h 9.680 kcal
-        -gamma  9.0     0.0
+        Fe+2 = Fe+3 + e-
+        log_k -13.02
+        delta_h 9.68 kcal
+        -gamma 9 0
 
 #FeOH+2              1
-        Fe+3 + H2O = FeOH+2 + H+ 
-        log_k           -2.19
+        Fe+3 + H2O = FeOH+2 + H+
+        log_k -2.19
         delta_h 10.4 kcal
-        -gamma  5.0     0.0        
+        -gamma 5 0
 
 #FeOH+               2
-        Fe+2 + H2O = FeOH+ + H+ 
-        log_k           -9.5
+        Fe+2 + H2O = FeOH+ + H+
+        log_k -9.5
         delta_h 13.2 kcal
-        -gamma  5.0     0.0   
+        -gamma 5 0
 
 #Fe(OH)3-            3
-        Fe+2 + 3H2O = Fe(OH)3- + 3H+ 
-        log_k           -31.0
+        Fe+2 + 3 H2O = Fe(OH)3- + 3 H+
+        log_k -31
         delta_h 30.3 kcal
-        -gamma  5.0     0.0   
+        -gamma 5 0
 
 #FeSO4+              4
-        Fe+3 + SO4-2 = FeSO4+ 
-        log_k           4.04
+        Fe+3 + SO4-2 = FeSO4+
+        log_k 4.04
         delta_h 3.91 kcal
-        -gamma  5.0     0.0 
+        -gamma 5 0
 
 #FeCl+2              5
-        Fe+3 + Cl- = FeCl+2 
-        log_k           1.48
+        Fe+3 + Cl- = FeCl+2
+        log_k 1.48
         delta_h 5.6 kcal
-        -gamma  5.0     0.0 
+        -gamma 5 0
 
 #FeCl2+              6
-        Fe+3 + 2Cl- = FeCl2+ 
-        log_k           2.13
+        Fe+3 + 2 Cl- = FeCl2+
+        log_k 2.13
 
 #FeCl3               7
-        Fe+3 + 3Cl- = FeCl3 
-        log_k           1.13
+        Fe+3 + 3 Cl- = FeCl3
+        log_k 1.13
 
 #FeSO4               8
-        Fe+2 + SO4-2 = FeSO4 
-        log_k           2.25
+        Fe+2 + SO4-2 = FeSO4
+        log_k 2.25
         delta_h 3.23 kcal
 
 #H3SiO4-             13
-        H4SiO4 = H3SiO4- + H+ 
-        log_k           -9.83
+        H4SiO4 = H3SiO4- + H+
+        log_k -9.83
         delta_h 6.12 kcal
-        -analytical     -302.3724       -0.050698       15669.69        108.18466       -1119669.0
-        -gamma  4.0     0.0 
+        -analytical -302.3724 -0.050698 15669.69 108.18466 -1119669
+        -gamma 4 0
 
 #H2SiO4-2            14
-        H4SiO4 = H2SiO4-2 + 2H+
-        log_k           -23.0
+        H4SiO4 = H2SiO4-2 + 2 H+
+        log_k -23
         delta_h 17.6 kcal
-        -analytical -294.0184   -0.07265        11204.49        108.18466       -1119669.0
-        -gamma  5.4     0.0 
+        -analytical -294.0184 -0.07265 11204.49 108.18466 -1119669
+        -gamma 5.4 0
 
 #HPO4-2              15
         H+ + PO4-3 = HPO4-2
-        log_k           12.346
+        log_k 12.346
         delta_h -3.53 kcal
-        -gamma  5.0     0.0 
+        -gamma 5 0
 
 #H2PO4-              16
-        2H+ + PO4-3 = H2PO4-
-        log_k           19.553
+        2 H+ + PO4-3 = H2PO4-
+        log_k 19.553
         delta_h -4.52 kcal
-        -gamma  5.4     0.0 
+        -gamma 5.4 0
 
 #MgF+                22
-        Mg+2 + F- = MgF+ 
-        log_k           1.82
+        Mg+2 + F- = MgF+
+        log_k 1.82
         delta_h 3.2 kcal
-        -gamma  4.5     0.0 
+        -gamma 4.5 0
 
 #CaSO4               23
-        Ca+2 + SO4-2 = CaSO4 
-        log_k           2.3
+        Ca+2 + SO4-2 = CaSO4
+        log_k 2.3
         delta_h 1.65 kcal
 
 #MgOH+               24
-        Mg+2 + H2O = MgOH+ + H+ 
-        log_k           -11.44
+        Mg+2 + H2O = MgOH+ + H+
+        log_k -11.44
         delta_h 15.952 kcal
-        -gamma  6.5     0.0 
+        -gamma 6.5 0
 
 #H3BO3               25
         H3BO3 = H2BO3- + H+
-        log_k           -9.24
+        log_k -9.24
         delta_h 3.224 kcal
 #       -analytical 24.3919    0.012078   -1343.9    -13.2258
-        -gamma  2.5     0.0 
+        -gamma 2.5 0
 
 #NH3                 26
-        NH4+ = NH3 + H+ 
-        log_k           -9.252
+        NH4+ = NH3 + H+
+        log_k -9.252
         delta_h 12.48 kcal
-        -analytic    0.6322    -0.001225    -2835.76
-        -gamma  2.5     0.0 
+        -analytic 0.6322 -0.001225 -2835.76
+        -gamma 2.5 0
 
 #NaHPO4-             30
         Na+ + HPO4-2 = NaHPO4-
-        log_k           0.29
-        -gamma  5.4     0.0 
+        log_k 0.29
+        -gamma 5.4 0
 
 #KHPO4-              32
         K+ + HPO4-2 = KHPO4-
-        log_k           0.29
-        -gamma  5.4     0.0 
+        log_k 0.29
+        -gamma 5.4 0
 
 #MgHPO4              33
-        Mg+2 + HPO4-2 = MgHPO4 
-        log_k           2.87
+        Mg+2 + HPO4-2 = MgHPO4
+        log_k 2.87
         delta_h 3.3 kcal
 
 #CaHPO4              34
-        Ca+2 + HPO4-2 = CaHPO4 
-        log_k           2.739
+        Ca+2 + HPO4-2 = CaHPO4
+        log_k 2.739
         delta_h 3.3 kcal
 
 #CH4 secondary master species
         CO3-2 + 10 H+ + 8 e- = CH4 + 3 H2O
-        log_k           41.071
-        delta_h -61.039  kcal
+        log_k 41.071
+        delta_h -61.039 kcal
 
 #H2CO3               35
-#       HCO3- + H+ = H2CO3 
+#       HCO3- + H+ = H2CO3
 #       log_k           6.351
 #       delta_h -2.247 kcal
 #       -analytical     356.3094        0.06091960      -21834.37       -126.8339       1684915.0
 
 #CO2     could be used instead of H2CO3
         CO3-2 + 2 H+ = CO2 + H2O
-        log_k           16.681
+        log_k 16.681
         delta_h -5.738 kcal
-        -analytical     464.1965       0.09344813  -26986.16    -165.75951      2248628.9
+        -analytical 464.1965 0.09344813 -26986.16 -165.75951 2248628.9
 
 #HCO3-               68
-        H+ + CO3-2 = HCO3- 
-        log_k           10.329
+        H+ + CO3-2 = HCO3-
+        log_k 10.329
         delta_h -3.561 kcal
-        -analytical     107.8871        0.03252849      -5151.79        -38.92561       563713.9
-        -gamma  5.4     0.0
+        -analytical 107.8871 0.03252849 -5151.79 -38.92561 563713.9
+        -gamma 5.4 0
 
 #NaCO3-              69
-        Na+ + CO3-2 = NaCO3- 
-        log_k           1.27
+        Na+ + CO3-2 = NaCO3-
+        log_k 1.27
         delta_h 8.91 kcal
-        -gamma  5.4     0.0 
+        -gamma 5.4 0
 
 #NaHCO3              70
-        Na+ + HCO3- = NaHCO3 
-        log_k           -0.25
+        Na+ + HCO3- = NaHCO3
+        log_k -0.25
 
 #NaSO4-              71
         Na+ + SO4-2 = NaSO4-
-        log_k           0.7
+        log_k 0.7
         delta_h 1.12 kcal
-        -gamma  5.4     0.0 
+        -gamma 5.4 0
 
 #KSO4-               72
         K+ + SO4-2 = KSO4-
-        log_k           0.85
+        log_k 0.85
         delta_h 2.25 kcal
-        -analytical      3.106  0.0   -673.6
-        -gamma  5.4     0.0 
+        -analytical 3.106 0 -673.6
+        -gamma 5.4 0
 
 #MgCO3               73
-        Mg+2 + CO3-2 = MgCO3 
-        log_k           2.98
+        Mg+2 + CO3-2 = MgCO3
+        log_k 2.98
         delta_h 2.713 kcal
-        -analytical     0.9910          0.00667
+        -analytical 0.991 0.00667
 
 #MgHCO3+             74
         Mg+2 + HCO3- = MgHCO3+
-        log_k           1.07
+        log_k 1.07
         delta_h 0.79 kcal
-        -analytical     -59.215         0.0     2537.455        20.92298        0.0
-        -gamma  4.0     0.0 
+        -analytical -59.215 0 2537.455 20.92298 0
+        -gamma 4 0
 
 #MgSO4               75
-        Mg+2 + SO4-2 = MgSO4 
-        log_k           2.37
+        Mg+2 + SO4-2 = MgSO4
+        log_k 2.37
         delta_h 4.55 kcal
 
 #CaOH+               76
-        Ca+2 + H2O = CaOH+ + H+ 
-        log_k           -12.78
-        -gamma  6.0     0.0 
+        Ca+2 + H2O = CaOH+ + H+
+        log_k -12.78
+        -gamma 6 0
 
 #CaHCO3+             77
         Ca+2 + HCO3- = CaHCO3+
-        log_k           1.106
+        log_k 1.106
         delta_h 2.69 kcal
-        -analytical     1209.12         0.31294         -34765.05       -478.782        0.0
-        -gamma  6.0     0.0 
+        -analytical 1209.12 0.31294 -34765.05 -478.782 0
+        -gamma 6 0
 
 #CaCO3               78
-        Ca+2 + CO3-2 = CaCO3 
-        log_k           3.224
+        Ca+2 + CO3-2 = CaCO3
+        log_k 3.224
         delta_h 3.545 kcal
-        -analytical     -1228.732       -0.299444       35512.75        485.818         0.0
+        -analytical -1228.732 -0.299444 35512.75 485.818 0
 
 #SrHCO3+             79
-        Sr+2 + HCO3- = SrHCO3+ 
-        log_k           1.18
+        Sr+2 + HCO3- = SrHCO3+
+        log_k 1.18
         delta_h 6.05 kcal
-        -analytical     -3.248  0.014867        0.0     0.0     0.0
-        -gamma  5.4     0.0
+        -analytical -3.248 0.014867 0 0 0
+        -gamma 5.4 0
 
 #AlOH+2              80
-        Al+3 + H2O = AlOH+2 + H+ 
-        log_k           -5.0
+        Al+3 + H2O = AlOH+2 + H+
+        log_k -5
         delta_h 11.49 kcal
-        -analytical     -38.253         0.0     -656.27         14.327  0.0
-        -gamma  5.4     0.0 
+        -analytical -38.253 0 -656.27 14.327 0
+        -gamma 5.4 0
 
 #Al(OH)2+            81
-        Al+3 + 2H2O = Al(OH)2+ + 2H+ 
-        log_k           -10.1
+        Al+3 + 2 H2O = Al(OH)2+ + 2 H+
+        log_k -10.1
         delta_h 26.9 kcal
-        -analytical     88.5    0.0     -9391.6         -27.121         0.0
-        -gamma  5.4     0.0 
+        -analytical 88.5 0 -9391.6 -27.121 0
+        -gamma 5.4 0
 
 #Al(OH)3             336
-        Al+3 + 3H2O = Al(OH)3 + 3H+ 
-        log_k           -16.9
+        Al+3 + 3 H2O = Al(OH)3 + 3 H+
+        log_k -16.9
         delta_h 39.89 kcal
-        -analytical     226.374         0.0     -18247.8        -73.597         0.0
+        -analytical 226.374 0 -18247.8 -73.597 0
 
 #Al(OH)4-            82
-        Al+3 + 4H2O = Al(OH)4- + 4H+ 
-        log_k           -22.7
+        Al+3 + 4 H2O = Al(OH)4- + 4 H+
+        log_k -22.7
         delta_h 42.3 kcal
-        -analytical     51.578          0.0     -11168.9        -14.865         0.0
-        -gamma  4.5     0.0 
+        -analytical 51.578 0 -11168.9 -14.865 0
+        -gamma 4.5 0
 
 #AlF+2               83
-        Al+3 + F- = AlF+2 
-        log_k           7.0
+        Al+3 + F- = AlF+2
+        log_k 7
         delta_h 1.06 kcal
-        -gamma  5.4     0.0 
+        -gamma 5.4 0
 
 #AlF2+               84
-        Al+3 + 2F- = AlF2+ 
-        log_k           12.7
+        Al+3 + 2 F- = AlF2+
+        log_k 12.7
         delta_h 1.98 kcal
-        -gamma  5.4     0.0 
+        -gamma 5.4 0
 
 #AlF3                85
-        Al+3 + 3F- = AlF3 
-        log_k           16.8
+        Al+3 + 3 F- = AlF3
+        log_k 16.8
         delta_h 2.16 kcal
 
 #AlF4-               86
-        Al+3 + 4F- = AlF4- 
-        log_k           19.4
+        Al+3 + 4 F- = AlF4-
+        log_k 19.4
         delta_h 2.2 kcal
-        -gamma  4.5     0.0 
+        -gamma 4.5 0
 
 #AlSO4+              87
         Al+3 + SO4-2 = AlSO4+
-        log_k           3.5
+        log_k 3.5
         delta_h 2.29 kcal
-        -gamma  4.5     0.0 
+        -gamma 4.5 0
 
 #Al(SO4)2-           88
-        Al+3 + 2SO4-2 = Al(SO4)2-
-        log_k           5.0
+        Al+3 + 2 SO4-2 = Al(SO4)2-
+        log_k 5
         delta_h 3.11 kcal
-        -gamma  4.5     0.0 
+        -gamma 4.5 0
 
 #HSO4-               89
-        H+ + SO4-2 = HSO4- 
-        log_k           1.988
+        H+ + SO4-2 = HSO4-
+        log_k 1.988
         delta_h 3.85 kcal
-        -analytical     -56.889         0.006473        2307.9          19.8858         0.0
-        -gamma  4.5     0.0 
+        -analytical -56.889 0.006473 2307.9 19.8858 0
+        -gamma 4.5 0
 
 #H2S secondary master species   90
-        SO4-2 + 10H+ + 8e- = H2S + 4H2O 
-        log_k           40.644
+        SO4-2 + 10 H+ + 8 e- = H2S + 4 H2O
+        log_k 40.644
         delta_h -65.44 kcal
 
 #HS-                 91
-        H2S = HS- + H+ 
-        log_k           -6.994
+        H2S = HS- + H+
+        log_k -6.994
         delta_h 5.3 kcal
-        -analytical  11.17   -0.02386  -3279.0
-        -gamma  3.5     0.0 
+        -analytical 11.17 -0.02386 -3279
+        -gamma 3.5 0
 
 #S-2                 92
-        HS- = S-2 + H+ 
-        log_k           -12.918
+        HS- = S-2 + H+
+        log_k -12.918
         delta_h 12.1 kcal
-        -gamma  5.0     0.0 
+        -gamma 5 0
 
 #oxy                 93
-#       0.5H2O = 0.25O2 + H+ + e- 
+#       0.5H2O = 0.25O2 + H+ + e-
 #       log_k           -20.780
 #       delta_h 34.157000 kcal
 
 #O2 secondary master species
-        2H2O = O2 + 4H+ + 4e- 
-        log_k           -86.08
+        2 H2O = O2 + 4 H+ + 4 e-
+        log_k -86.08
         delta_h 134.79 kcal
 
 #H2 secondary master species
         2 H+ + 2 e- = H2
-        log_k           -3.15
+        log_k -3.15
         delta_h -1.759 kcal
 
 #Fe(OH)2+            102
-        Fe+3 + 2H2O = Fe(OH)2+ + 2H+ 
-        log_k           -5.67
+        Fe+3 + 2 H2O = Fe(OH)2+ + 2 H+
+        log_k -5.67
         delta_h 17.1 kcal
-        -gamma  5.4     0.0 
+        -gamma 5.4 0
 
 #Fe(OH)3             103
-        Fe+3 + 3H2O = Fe(OH)3 + 3H+ 
-        log_k           -12.56
+        Fe+3 + 3 H2O = Fe(OH)3 + 3 H+
+        log_k -12.56
         delta_h 24.8 kcal
 
 #Fe(OH)4-            104
-        Fe+3 + 4H2O = Fe(OH)4- + 4H+ 
-        log_k           -21.6
+        Fe+3 + 4 H2O = Fe(OH)4- + 4 H+
+        log_k -21.6
         delta_h 31.9 kcal
-        -gamma  5.4     0.0 
+        -gamma 5.4 0
 
 #Fe(OH)2             105
-        Fe+2 + 2H2O = Fe(OH)2 + 2H+ 
-        log_k           -20.57
+        Fe+2 + 2 H2O = Fe(OH)2 + 2 H+
+        log_k -20.57
         delta_h 28.565 kcal
 
 #FeH2PO4+            120
-        Fe+2 + H2PO4- = FeH2PO4+ 
-        log_k           2.7
-        -gamma  5.4     0.0 
+        Fe+2 + H2PO4- = FeH2PO4+
+        log_k 2.7
+        -gamma 5.4 0
 
 #CaPO4-              121
         Ca+2 + PO4-3 = CaPO4-
-        log_k           6.459
+        log_k 6.459
         delta_h 3.1 kcal
-        -gamma  5.4     0.0 
+        -gamma 5.4 0
 
 #CaH2PO4+            122
         Ca+2 + H2PO4- = CaH2PO4+
-        log_k           1.408
+        log_k 1.408
         delta_h 3.4 kcal
-        -gamma  5.4     0.0 
+        -gamma 5.4 0
 
 #MgPO4-              123
         Mg+2 + PO4-3 = MgPO4-
-        log_k           6.589
+        log_k 6.589
         delta_h 3.1 kcal
-        -gamma  5.4     0.0 
+        -gamma 5.4 0
 
 #MgH2PO4+            124
         Mg+2 + H2PO4- = MgH2PO4+
-        log_k           1.513
+        log_k 1.513
         delta_h 3.4 kcal
-        -gamma  5.4     0.0 
+        -gamma 5.4 0
 
 #LiSO4-              126
         Li+ + SO4-2 = LiSO4-
-        log_k           0.64
-        -gamma  5.0     0.0 
+        log_k 0.64
+        -gamma 5 0
 
 #N2  secondary master species
         2 NO3- + 12 H+ + 10 e- = N2 + 6 H2O
-        log_k           207.080
-        delta_h -312.130 kcal
+        log_k 207.08
+        delta_h -312.13 kcal
 
 #NH4 secondary master species 127
-        NO3- + 10H+ + 8e- = NH4+ + 3H2O 
-        log_k           119.077
+        NO3- + 10 H+ + 8 e- = NH4+ + 3 H2O
+        log_k 119.077
         delta_h -187.055 kcal
 
 #SrOH+               129
-        Sr+2 + H2O = SrOH+ + H+ 
-        log_k           -13.29
-        -gamma  5.0     0.0
+        Sr+2 + H2O = SrOH+ + H+
+        log_k -13.29
+        -gamma 5 0
 
 #BaOH+               130
-        Ba+2 + H2O = BaOH+ + H+ 
-        log_k           -13.47
-        -gamma  5.0     0.0 
+        Ba+2 + H2O = BaOH+ + H+
+        log_k -13.47
+        -gamma 5 0
 
 #NH4SO4-             131
-        NH4+ + SO4-2 = NH4SO4- 
-        log_k           1.11
-        -gamma  5.0     0.0
+        NH4+ + SO4-2 = NH4SO4-
+        log_k 1.11
+        -gamma 5 0
 
 #SrCO3               135
-        Sr+2 + CO3-2 = SrCO3 
-        log_k           2.81
+        Sr+2 + CO3-2 = SrCO3
+        log_k 2.81
         delta_h 5.22 kcal
-        -analytical     -1.019          0.012826        0.0     0.0     0.0
-        -gamma  5.0     0.0
+        -analytical -1.019 0.012826 0 0 0
+        -gamma 5 0
 
 #O2Sato              136
-#       0.5H2O = 0.25O2(aq) + H+ + e- 
+#       0.5H2O = 0.25O2(aq) + H+ + e-
 #       log_k           -11.385
 
 #CO2                 137
-#       CO2 (g) + H2O = H2CO3 
+#       CO2 (g) + H2O = H2CO3
 #        -1.468 -4.776  108.38650       0.01985076      -6919.530       -40.45154       -669365.0
 
 #FeHPO4              138
         Fe+2 + HPO4-2 = FeHPO4
-        log_k           3.6
+        log_k 3.6
 
 #FeHPO4+             139
-        Fe+3 + HPO4-2 = FeHPO4+ 
-        log_k           5.43
+        Fe+3 + HPO4-2 = FeHPO4+
+        log_k 5.43
         delta_h 5.76 kcal
-        -gamma  5.5     0.0   
+        -gamma 5.5 0
 
 #FeHSO4+             148
         Fe+2 + HSO4- = FeHSO4+
-        log_k           1.08
+        log_k 1.08
 
 #O2calc              151
-#       0.5H2O = 0.25O2(aq) + H+ + e- 
+#       0.5H2O = 0.25O2(aq) + H+ + e-
 #       log_k           -20.780
 #       delta_h 33.457 kcal
 
 #OH-                 152
-        H2O = OH- +  H+
-        log_k           -14.0
+        H2O = OH- + H+
+        log_k -14
         delta_h 13.362 kcal
-        -analytical     -283.971        -0.05069842     13323.0         102.24447       -1119669.0
-        -gamma  3.5     0.0 
+        -analytical -283.971 -0.05069842 13323 102.24447 -1119669
+        -gamma 3.5 0
 
 #FeH2PO4+2           156
         Fe+3 + H2PO4- = FeH2PO4+2
-        log_k           5.43
-        -gamma  5.4     0.0
+        log_k 5.43
+        -gamma 5.4 0
 
 #FeHSO4+2            159
-        Fe+3 + HSO4- = FeHSO4+2 
-        log_k           2.48
+        Fe+3 + HSO4- = FeHSO4+2
+        log_k 2.48
 
 #CaF+                160
-        Ca+2 + F- = CaF+ 
-        log_k           0.94
+        Ca+2 + F- = CaF+
+        log_k 0.94
         delta_h 4.12 kcal
-        -gamma  5.5     0.0
+        -gamma 5.5 0
 
 #BF(OH)3-            161
         H3BO3 + F- = BF(OH)3-
-        log_k           -0.4
+        log_k -0.4
         delta_h 1.85 kcal
-        -gamma  2.5     0.0
+        -gamma 2.5 0
 
 #BF2(OH)2-           162
-        H3BO3 + H+ + 2F- = BF2(OH)2- + H2O 
-        log_k           7.63
+        H3BO3 + H+ + 2 F- = BF2(OH)2- + H2O
+        log_k 7.63
         delta_h 1.618 kcal
-        -gamma  2.5     0.0
+        -gamma 2.5 0
 
 #BF3OH-              163
-        H3BO3 + 2H+ + 3F- = BF3OH- + 2H2O 
-        log_k           13.67
+        H3BO3 + 2 H+ + 3 F- = BF3OH- + 2 H2O
+        log_k 13.67
         delta_h -1.614 kcal
-        -gamma  2.5     0.0
+        -gamma 2.5 0
 
 #BF4-                164
-        H3BO3 + 3H+ + 4F- = BF4- + 3H2O 
-        log_k           20.28
+        H3BO3 + 3 H+ + 4 F- = BF4- + 3 H2O
+        log_k 20.28
         delta_h -1.846 kcal
-        -gamma  2.5     0.0
+        -gamma 2.5 0
 
 #FeF+2               165
-        Fe+3 + F- = FeF+2 
-        log_k           6.2
+        Fe+3 + F- = FeF+2
+        log_k 6.2
         delta_h 2.7 kcal
-        -gamma  5.0     0.0
+        -gamma 5 0
 
 #FeF2+               166
-        Fe+3 + 2F- = FeF2+
-        log_k           10.8
+        Fe+3 + 2 F- = FeF2+
+        log_k 10.8
         delta_h 4.8 kcal
-        -gamma  5.0     0.0
+        -gamma 5 0
 
 #FeF3                167
-        Fe+3 + 3F- = FeF3
-        log_k           14.0
+        Fe+3 + 3 F- = FeF3
+        log_k 14
         delta_h 5.4 kcal
 
 #CaHSO4+             168
-        Ca+2 + HSO4- = CaHSO4+ 
-        log_k           1.08
+        Ca+2 + HSO4- = CaHSO4+
+        log_k 1.08
 
 #Mn+3 secondary master species   169
-        Mn+2 = Mn+3 + e- 
-        log_k           -25.51
+        Mn+2 = Mn+3 + e-
+        log_k -25.51
         delta_h 25.8 kcal
-        -gamma  9.0     0.0
+        -gamma 9 0
 
 #MnCl+               170
-        Mn+2 + Cl- = MnCl+ 
-        log_k           0.61
-        -gamma  5.0     0.0
+        Mn+2 + Cl- = MnCl+
+        log_k 0.61
+        -gamma 5 0
 
 #MnCl2               171
-        Mn+2 + 2Cl- = MnCl2
-        log_k           0.25
+        Mn+2 + 2 Cl- = MnCl2
+        log_k 0.25
 
 #MnCl3-              172
-        Mn+2 + 3Cl- = MnCl3-
-        log_k           -0.31
-        -gamma  5.0     0.0
+        Mn+2 + 3 Cl- = MnCl3-
+        log_k -0.31
+        -gamma 5 0
 
 #MnOH+               173
-        Mn+2 + H2O = MnOH+ + H+ 
-        log_k           -10.59
+        Mn+2 + H2O = MnOH+ + H+
+        log_k -10.59
         delta_h 14.4 kcal
-        -gamma  5.0     0.0
+        -gamma 5 0
 
 #Mn(OH)3-            174
-        Mn+2 + 3H2O = Mn(OH)3- + 3H+ 
-        log_k           -34.8
-        -gamma  5.0     0.0
+        Mn+2 + 3 H2O = Mn(OH)3- + 3 H+
+        log_k -34.8
+        -gamma 5 0
 
 #MnF+                175
-        Mn+2 + F- = MnF+ 
-        log_k           0.84
-        -gamma  5.0     0.0
+        Mn+2 + F- = MnF+
+        log_k 0.84
+        -gamma 5 0
 
 #MnSO4               176
-        Mn+2 + SO4-2 = MnSO4 
-        log_k           2.25
+        Mn+2 + SO4-2 = MnSO4
+        log_k 2.25
         delta_h 3.37 kcal
 
 #Mn(NO3)2            177
-        Mn+2 + 2NO3- = Mn(NO3)2 
-        log_k           0.6
+        Mn+2 + 2 NO3- = Mn(NO3)2
+        log_k 0.6
         delta_h -0.396 kcal
 
 #MnHCO3+             178
         Mn+2 + HCO3- = MnHCO3+
-        log_k           1.95
-        -gamma  5.0     0.0
+        log_k 1.95
+        -gamma 5 0
 
 #MnO4- secondary master species   179
-        Mn+2 + 4H2O = MnO4- + 8H+ + 5e- 
-        log_k           -127.824
+        Mn+2 + 4 H2O = MnO4- + 8 H+ + 5 e-
+        log_k -127.824
         delta_h 176.62 kcal
-        -gamma  3.0     0.0
+        -gamma 3 0
 
 #MnO4-2 secondary master species   180
-        Mn+2 + 4H2O = MnO4-2 + 8H+ + 4e- 
-        log_k           -118.44
+        Mn+2 + 4 H2O = MnO4-2 + 8 H+ + 4 e-
+        log_k -118.44
         delta_h 150.02 kcal
-        -gamma  5.0     0.0
+        -gamma 5 0
 
 #SiF6-2              201
-        H4SiO4 + 4H+ + 6F- = SiF6-2 + 4H2O 
-        log_k           30.18
+        H4SiO4 + 4 H+ + 6 F- = SiF6-2 + 4 H2O
+        log_k 30.18
         delta_h -16.26 kcal
-        -gamma  5.0     0.0
+        -gamma 5 0
 
 #HF                  202
-        H+ + F- = HF 
-        log_k           3.18
+        H+ + F- = HF
+        log_k 3.18
         delta_h 3.18 kcal
-        -analytical     -2.033          0.012645        429.01          0.0     0.0
+        -analytical -2.033 0.012645 429.01 0 0
 
 #HF2-                203
-        H+ + 2F- = HF2- 
-        log_k           3.76
+        H+ + 2 F- = HF2-
+        log_k 3.76
         delta_h 4.55 kcal
-        -gamma  3.5     0.0
+        -gamma 3.5 0
 
 #CuCl2-              206
 #       Cu+2 + 2Cl- + e- = CuCl2-
 #       log_k           8.220
 #       delta_h 1.230 kcal
-        Cu+ + 2Cl- = CuCl2-
-        log_k           5.50
+        Cu+ + 2 Cl- = CuCl2-
+        log_k 5.5
         delta_h -0.42 kcal
-        -gamma  4.0     0.0
+        -gamma 4 0
 
 #CuCl3-2             207
-#       Cu+2 + 3Cl- + e- = CuCl3-2 
+#       Cu+2 + 3Cl- + e- = CuCl3-2
 #       log_k           8.420
 #       delta_h 1.910 kcal
-        Cu+ + 3Cl- = CuCl3-2
-        log_k           5.70
+        Cu+ + 3 Cl- = CuCl3-2
+        log_k 5.7
         delta_h 0.26 kcal
-        -gamma  5.0     0.0
+        -gamma 5 0
 
 #Cu+ secondary master species  208
-        Cu+2 + e- = Cu+ 
-        log_k           2.72
+        Cu+2 + e- = Cu+
+        log_k 2.72
         delta_h 1.65 kcal
-        -gamma  2.5     0.0
+        -gamma 2.5 0
 
 #CuCO3               209
-        Cu+2 + CO3-2 = CuCO3 
-        log_k           6.73
+        Cu+2 + CO3-2 = CuCO3
+        log_k 6.73
 
 #Cu(CO3)2-2          210
-        Cu+2 + 2CO3-2 = Cu(CO3)2-2 
-        log_k           9.83
+        Cu+2 + 2 CO3-2 = Cu(CO3)2-2
+        log_k 9.83
 
 #CuCl+               211
-        Cu+2 + Cl- = CuCl+ 
-        log_k           0.43
+        Cu+2 + Cl- = CuCl+
+        log_k 0.43
         delta_h 8.65 kcal
-        -gamma  4.0     0.0
+        -gamma 4 0
 
 #CuCl2               212
-        Cu+2 + 2Cl- = CuCl2 
-        log_k           0.16
+        Cu+2 + 2 Cl- = CuCl2
+        log_k 0.16
         delta_h 10.56 kcal
 
 #CuCl3-              213
-        Cu+2 + 3Cl- = CuCl3-
-        log_k           -2.29
+        Cu+2 + 3 Cl- = CuCl3-
+        log_k -2.29
         delta_h 13.69 kcal
-        -gamma  4.0     0.0
+        -gamma 4 0
 
 #CuCl4-2             214
-        Cu+2 + 4Cl- = CuCl4-2
-        log_k           -4.59
+        Cu+2 + 4 Cl- = CuCl4-2
+        log_k -4.59
         delta_h 17.78 kcal
-        -gamma  5.0     0.0
+        -gamma 5 0
 
 #CuF+                215
-        Cu+2 + F- = CuF+ 
-        log_k           1.26
+        Cu+2 + F- = CuF+
+        log_k 1.26
         delta_h 1.62 kcal
 
 #CuOH+               216
-        Cu+2 + H2O = CuOH+ + H+ 
-        log_k           -8.0
-        -gamma  4.0     0.0
+        Cu+2 + H2O = CuOH+ + H+
+        log_k -8
+        -gamma 4 0
 
 #Cu(OH)2             217
-        Cu+2 + 2H2O = Cu(OH)2 + 2H+ 
-        log_k           -13.68
+        Cu+2 + 2 H2O = Cu(OH)2 + 2 H+
+        log_k -13.68
 
 #Cu(OH)3-            218
-        Cu+2 + 3H2O = Cu(OH)3- + 3H+ 
-        log_k           -26.9
+        Cu+2 + 3 H2O = Cu(OH)3- + 3 H+
+        log_k -26.9
 
 #Cu(OH)4-2           219
-        Cu+2 + 4H2O = Cu(OH)4-2 + 4H+ 
-        log_k           -39.6
+        Cu+2 + 4 H2O = Cu(OH)4-2 + 4 H+
+        log_k -39.6
 
 #Cu2(OH)2+2          220
-        2Cu+2 + 2H2O = Cu2(OH)2+2 + 2H+ 
-        log_k           -10.359
+        2 Cu+2 + 2 H2O = Cu2(OH)2+2 + 2 H+
+        log_k -10.359
         delta_h 17.539 kcal
-        -analytical     2.497   0.0     -3833.0         0.0     0.0
+        -analytical 2.497 0 -3833 0 0
 
 #CuSO4               221
-        Cu+2 + SO4-2 = CuSO4 
-        log_k           2.31
+        Cu+2 + SO4-2 = CuSO4
+        log_k 2.31
         delta_h 1.22 kcal
 
 #Cu(HS)3-            222
-        Cu+2 + 3HS- = Cu(HS)3-
-        log_k           25.9
+        Cu+2 + 3 HS- = Cu(HS)3-
+        log_k 25.9
 
 #ZnCl+               251
-        Zn+2 + Cl- = ZnCl+ 
-        log_k           0.43
+        Zn+2 + Cl- = ZnCl+
+        log_k 0.43
         delta_h 7.79 kcal
-        -gamma  4.0     0.0
+        -gamma 4 0
 
 #ZnCl2               252
-        Zn+2 + 2Cl- = ZnCl2
-        log_k           0.45
+        Zn+2 + 2 Cl- = ZnCl2
+        log_k 0.45
         delta_h 8.5 kcal
 
 #ZnCl3-              253
-        Zn+2 + 3Cl- = ZnCl3-
-        log_k           0.5
+        Zn+2 + 3 Cl- = ZnCl3-
+        log_k 0.5
         delta_h 9.56 kcal
-        -gamma  4.0     0.0
+        -gamma 4 0
 
 #ZnCl4-2             254
-        Zn+2 + 4Cl- = ZnCl4-2
-        log_k           0.2
+        Zn+2 + 4 Cl- = ZnCl4-2
+        log_k 0.2
         delta_h 10.96 kcal
-        -gamma  5.0     0.0
+        -gamma 5 0
 
 #ZnF+                255
-        Zn+2 + F- = ZnF+ 
-        log_k           1.15
+        Zn+2 + F- = ZnF+
+        log_k 1.15
         delta_h 2.22 kcal
 
 #ZnOH+               256
-        Zn+2 + H2O = ZnOH+ + H+ 
-        log_k           -8.96
+        Zn+2 + H2O = ZnOH+ + H+
+        log_k -8.96
         delta_h 13.4 kcal
 
 #Zn(OH)2             257
-        Zn+2 + 2H2O = Zn(OH)2 + 2H+ 
-        log_k           -16.9
+        Zn+2 + 2 H2O = Zn(OH)2 + 2 H+
+        log_k -16.9
 
 #Zn(OH)3-            258
-        Zn+2 + 3H2O = Zn(OH)3- + 3H+ 
-        log_k           -28.4
+        Zn+2 + 3 H2O = Zn(OH)3- + 3 H+
+        log_k -28.4
 
 #Zn(OH)4-2           259
-        Zn+2 + 4H2O = Zn(OH)4-2 + 4H+ 
-        log_k           -41.2
+        Zn+2 + 4 H2O = Zn(OH)4-2 + 4 H+
+        log_k -41.2
 
 #ZnOHCl              260
-        Zn+2 + H2O + Cl- = ZnOHCl + H+ 
-        log_k           -7.48
+        Zn+2 + H2O + Cl- = ZnOHCl + H+
+        log_k -7.48
 
 #Zn(HS)2             261
-        Zn+2 + 2HS- = Zn(HS)2
-        log_k           14.94
+        Zn+2 + 2 HS- = Zn(HS)2
+        log_k 14.94
 
 #Zn(HS)3-            262
-        Zn+2 + 3HS- = Zn(HS)3-
-        log_k           16.1
+        Zn+2 + 3 HS- = Zn(HS)3-
+        log_k 16.1
 
 #ZnSO4               263
-        Zn+2 + SO4-2 = ZnSO4 
-        log_k           2.37
+        Zn+2 + SO4-2 = ZnSO4
+        log_k 2.37
         delta_h 1.36 kcal
 
 #Zn(SO4)2-2          264
-        Zn+2 + 2SO4-2 = Zn(SO4)2-2 
-        log_k           3.28
+        Zn+2 + 2 SO4-2 = Zn(SO4)2-2
+        log_k 3.28
 
 #CdCl+               294
-        Cd+2 + Cl- = CdCl+ 
-        log_k           1.98
+        Cd+2 + Cl- = CdCl+
+        log_k 1.98
         delta_h 0.59 kcal
 
 #CdCl2               295
-        Cd+2 + 2Cl- = CdCl2
-        log_k           2.6
+        Cd+2 + 2 Cl- = CdCl2
+        log_k 2.6
         delta_h 1.24 kcal
 
 #CdCl3-              296
-        Cd+2 + 3Cl- = CdCl3-
-        log_k           2.4
+        Cd+2 + 3 Cl- = CdCl3-
+        log_k 2.4
         delta_h 3.9 kcal
 
 #CdF+                297
-        Cd+2 + F- = CdF+ 
-        log_k           1.1
+        Cd+2 + F- = CdF+
+        log_k 1.1
 
 #CdF2                298
-        Cd+2 + 2F- = CdF2
-        log_k           1.5
+        Cd+2 + 2 F- = CdF2
+        log_k 1.5
 
 #Cd(CO3)2-2          299
-        Cd+2 + 2CO3-2 = Cd(CO3)2-2
-        log_k           6.4
+        Cd+2 + 2 CO3-2 = Cd(CO3)2-2
+        log_k 6.4
 
 #CdOH+               300
-        Cd+2 + H2O = CdOH+ + H+ 
-        log_k           -10.08
+        Cd+2 + H2O = CdOH+ + H+
+        log_k -10.08
         delta_h 13.1 kcal
 
 #Cd(OH)2             301
-        Cd+2 + 2H2O = Cd(OH)2 + 2H+ 
-        log_k           -20.35
+        Cd+2 + 2 H2O = Cd(OH)2 + 2 H+
+        log_k -20.35
 
 #Cd(OH)3-            302
-        Cd+2 + 3H2O = Cd(OH)3- + 3H+ 
-        log_k           -33.3
+        Cd+2 + 3 H2O = Cd(OH)3- + 3 H+
+        log_k -33.3
 
 #Cd(OH)4-2           303
-        Cd+2 + 4H2O = Cd(OH)4-2 + 4H+ 
-        log_k           -47.35
+        Cd+2 + 4 H2O = Cd(OH)4-2 + 4 H+
+        log_k -47.35
 
 #Cd2OH+3             304
-        2Cd+2 + H2O = Cd2OH+3 + H+ 
-        log_k           -9.39
+        2 Cd+2 + H2O = Cd2OH+3 + H+
+        log_k -9.39
         delta_h 10.9 kcal
 
 #CdOHCl              305
-        Cd+2 + H2O + Cl- = CdOHCl + H+ 
-        log_k           -7.404
+        Cd+2 + H2O + Cl- = CdOHCl + H+
+        log_k -7.404
         delta_h 4.355 kcal
 
 #CdNO3+              306
         Cd+2 + NO3- = CdNO3+
-        log_k           0.4
+        log_k 0.4
         delta_h -5.2 kcal
 
 #CdSO4               307
-        Cd+2 + SO4-2 = CdSO4 
-        log_k           2.46
+        Cd+2 + SO4-2 = CdSO4
+        log_k 2.46
         delta_h 1.08 kcal
 
 #CdHS+               308
-        Cd+2 + HS- = CdHS+ 
-        log_k           10.17
+        Cd+2 + HS- = CdHS+
+        log_k 10.17
 
 #Cd(HS)2             309
-        Cd+2 + 2HS- = Cd(HS)2 
-        log_k           16.53
+        Cd+2 + 2 HS- = Cd(HS)2
+        log_k 16.53
 
 #Cd(HS)3-            310
-        Cd+2 + 3HS- = Cd(HS)3-
-        log_k           18.71
+        Cd+2 + 3 HS- = Cd(HS)3-
+        log_k 18.71
 
 #Cd(HS)4-2           311
-        Cd+2 + 4HS- = Cd(HS)4-2
-        log_k           20.9
+        Cd+2 + 4 HS- = Cd(HS)4-2
+        log_k 20.9
 
 #Fe(SO4)2-           333
-        Fe+3 + 2SO4-2 = Fe(SO4)2- 
-        log_k           5.38
+        Fe+3 + 2 SO4-2 = Fe(SO4)2-
+        log_k 5.38
         delta_h 4.6 kcal
 
 #Fe2(OH)2+4          334
-        2Fe+3 + 2H2O = Fe2(OH)2+4 + 2H+ 
-        log_k           -2.95
+        2 Fe+3 + 2 H2O = Fe2(OH)2+4 + 2 H+
+        log_k -2.95
         delta_h 13.5 kcal
 
 #Fe3(OH)4+5          335
-        3Fe+3 + 4H2O = Fe3(OH)4+5 + 4H+ 
-        log_k           -6.3
+        3 Fe+3 + 4 H2O = Fe3(OH)4+5 + 4 H+
+        log_k -6.3
         delta_h 14.3 kcal
 
 #PbCl+               341
-        Pb+2 + Cl- = PbCl+ 
-        log_k           1.6
+        Pb+2 + Cl- = PbCl+
+        log_k 1.6
         delta_h 4.38 kcal
 
 #PbCl2               342
-        Pb+2 + 2Cl- = PbCl2
-        log_k           1.8
+        Pb+2 + 2 Cl- = PbCl2
+        log_k 1.8
         delta_h 1.08 kcal
 
 #PbCl3-              343
-        Pb+2 + 3Cl- = PbCl3-
-        log_k           1.7
+        Pb+2 + 3 Cl- = PbCl3-
+        log_k 1.7
         delta_h 2.17 kcal
 
 #PbCl4-2             344
-        Pb+2 + 4Cl- = PbCl4-2
-        log_k           1.38
+        Pb+2 + 4 Cl- = PbCl4-2
+        log_k 1.38
         delta_h 3.53 kcal
 
 #Pb(CO3)2-2          345
-        Pb+2 + 2CO3-2 = Pb(CO3)2-2 
-        log_k           10.64
+        Pb+2 + 2 CO3-2 = Pb(CO3)2-2
+        log_k 10.64
 
 #PbF+                346
-        Pb+2 + F- = PbF+ 
-        log_k           1.25
+        Pb+2 + F- = PbF+
+        log_k 1.25
 
 #PbF2                347
-        Pb+2 + 2F- = PbF2
-        log_k           2.56
+        Pb+2 + 2 F- = PbF2
+        log_k 2.56
 
 #PbF3-               348
-        Pb+2 + 3F- = PbF3-
-        log_k           3.42
+        Pb+2 + 3 F- = PbF3-
+        log_k 3.42
 
 #PbF4-2              349
-        Pb+2 + 4F- = PbF4-2
-        log_k           3.1
+        Pb+2 + 4 F- = PbF4-2
+        log_k 3.1
 
 #PbOH+               350
-        Pb+2 + H2O = PbOH+ + H+ 
-        log_k           -7.71
+        Pb+2 + H2O = PbOH+ + H+
+        log_k -7.71
 
 #Pb(OH)2             351
-        Pb+2 + 2H2O = Pb(OH)2 + 2H+ 
-        log_k           -17.12
+        Pb+2 + 2 H2O = Pb(OH)2 + 2 H+
+        log_k -17.12
 
 #Pb(OH)3-            352
-        Pb+2 + 3H2O = Pb(OH)3- + 3H+ 
-        log_k           -28.06
+        Pb+2 + 3 H2O = Pb(OH)3- + 3 H+
+        log_k -28.06
 
 #Pb2OH+3             353
-        2Pb+2 + H2O = Pb2OH+3 + H+ 
-        log_k           -6.36
+        2 Pb+2 + H2O = Pb2OH+3 + H+
+        log_k -6.36
 
 #PbNO3+              354
         Pb+2 + NO3- = PbNO3+
-        log_k           1.17
+        log_k 1.17
 
 #PbSO4               355
-        Pb+2 + SO4-2 = PbSO4 
-        log_k           2.75
+        Pb+2 + SO4-2 = PbSO4
+        log_k 2.75
 
 #Pb(HS)2             356
-        Pb+2 + 2HS- = Pb(HS)2 
-        log_k           15.27
+        Pb+2 + 2 HS- = Pb(HS)2
+        log_k 15.27
 
 #Pb(HS)3-            357
-        Pb+2 + 3HS- = Pb(HS)3-
-        log_k           16.57
+        Pb+2 + 3 HS- = Pb(HS)3-
+        log_k 16.57
 
 #Pb3(OH)4+2          358
-        3Pb+2 + 4H2O = Pb3(OH)4+2 + 4H+ 
-        log_k           -23.88
+        3 Pb+2 + 4 H2O = Pb3(OH)4+2 + 4 H+
+        log_k -23.88
         delta_h 26.5 kcal
 
 #FeF+                359
-        Fe+2 + F- = FeF+ 
-        log_k           1.0
+        Fe+2 + F- = FeF+
+        log_k 1
 
 #AlHSO4+2            397
-        Al+3 + HSO4- = AlHSO4+2 
-        log_k           0.46
+        Al+3 + HSO4- = AlHSO4+2
+        log_k 0.46
 
 #NO2 secondary master species   400
-        NO3- + 2H+ + 2e- = NO2- + H2O 
-        log_k           28.57
+        NO3- + 2 H+ + 2 e- = NO2- + H2O
+        log_k 28.57
         delta_h -43.76 kcal
 
 #NiBr+               403
-        Ni+2 + Br- = NiBr+ 
-        log_k           0.5
+        Ni+2 + Br- = NiBr+
+        log_k 0.5
 
 #NiCl+               404
-        Ni+2 + Cl- = NiCl+ 
-        log_k           0.4
+        Ni+2 + Cl- = NiCl+
+        log_k 0.4
 
 #NiF+                405
-        Ni+2 + F- = NiF+ 
-        log_k           1.3
+        Ni+2 + F- = NiF+
+        log_k 1.3
 
 #NiOH+               406
-        Ni+2 + H2O = NiOH+ + H+ 
-        log_k           -9.86
+        Ni+2 + H2O = NiOH+ + H+
+        log_k -9.86
         delta_h 12.42 kcal
 
 #Ni(OH)2             407
-        Ni+2 + 2H2O = Ni(OH)2 + 2H+ 
-        log_k           -19.0
+        Ni+2 + 2 H2O = Ni(OH)2 + 2 H+
+        log_k -19
 
 #Ni(OH)3-            408
-        Ni+2 + 3H2O = Ni(OH)3- + 3H+ 
-        log_k           -30.0
+        Ni+2 + 3 H2O = Ni(OH)3- + 3 H+
+        log_k -30
 
 #NiSO4               409
-        Ni+2 + SO4-2 = NiSO4 
-        log_k           2.29
+        Ni+2 + SO4-2 = NiSO4
+        log_k 2.29
         delta_h 1.52 kcal
 
 #AgBr                421
         Ag+ + Br- = AgBr
-        log_k           4.24
+        log_k 4.24
 
 #AgBr2-              422
-        Ag+ + 2Br- = AgBr2- 
-        log_k           7.28
+        Ag+ + 2 Br- = AgBr2-
+        log_k 7.28
 
 #AgCl                423
         Ag+ + Cl- = AgCl
-        log_k           3.27
+        log_k 3.27
         delta_h -2.68 kcal
 
 #AgCl2-              424
-        Ag+ + 2Cl- = AgCl2- 
-        log_k           5.27
+        Ag+ + 2 Cl- = AgCl2-
+        log_k 5.27
         delta_h -3.93 kcal
 
 #AgCl3-2             425
-        Ag+ + 3Cl- = AgCl3-2
-        log_k           5.29
+        Ag+ + 3 Cl- = AgCl3-2
+        log_k 5.29
 
 #AgCl4-3             426
-        Ag+ + 4Cl- = AgCl4-3
-        log_k           5.51
+        Ag+ + 4 Cl- = AgCl4-3
+        log_k 5.51
 
 #AgF                 427
         Ag+ + F- = AgF
-        log_k           0.36
+        log_k 0.36
         delta_h -2.83 kcal
 
 #AgHS                428
-        Ag+ + HS- = AgHS 
-        log_k           14.05
+        Ag+ + HS- = AgHS
+        log_k 14.05
 
 #Ag(HS)2-            429
-        Ag+ + 2HS- = Ag(HS)2-
-        log_k           18.45
+        Ag+ + 2 HS- = Ag(HS)2-
+        log_k 18.45
 
 #AgI                 430
         Ag+ + I- = AgI
-        log_k           6.6
+        log_k 6.6
 
 #AgI2-               431
-        Ag+ + 2I- = AgI2- 
-        log_k           10.68
+        Ag+ + 2 I- = AgI2-
+        log_k 10.68
 
 #AgOH                432
-        Ag+ + H2O = AgOH + H+ 
-        log_k           -12.0
+        Ag+ + H2O = AgOH + H+
+        log_k -12
 
 #Ag(OH)2-            433
-        Ag+ + 2H2O = Ag(OH)2- + 2H+ 
-        log_k           -24.0
+        Ag+ + 2 H2O = Ag(OH)2- + 2 H+
+        log_k -24
 
 #AgSO4-              434
         Ag+ + SO4-2 = AgSO4-
-        log_k           1.29
+        log_k 1.29
         delta_h 1.49 kcal
 
 #AgNO3               435
         Ag+ + NO3- = AgNO3
-        log_k           -0.29
+        log_k -0.29
 
 #Ag(NO2)2-           436
-        Ag+ + 2NO2- = Ag(NO2)2-
-        log_k           2.22
+        Ag+ + 2 NO2- = Ag(NO2)2-
+        log_k 2.22
 
 #ZnBr+               447
-        Zn+2 + Br- = ZnBr+ 
-        log_k           -0.58
+        Zn+2 + Br- = ZnBr+
+        log_k -0.58
 
 #ZnBr2               448
-        Zn+2 + 2Br- = ZnBr2
-        log_k           -0.98
+        Zn+2 + 2 Br- = ZnBr2
+        log_k -0.98
 
 #ZnI+                449
-        Zn+2 + I- = ZnI+ 
-        log_k           -2.91
+        Zn+2 + I- = ZnI+
+        log_k -2.91
 
 #ZnI2                450
-        Zn+2 + 2I- = ZnI2
-        log_k           -1.69
+        Zn+2 + 2 I- = ZnI2
+        log_k -1.69
 
 #CdBr+               451
-        Cd+2 + Br- = CdBr+ 
-        log_k           2.17
+        Cd+2 + Br- = CdBr+
+        log_k 2.17
         delta_h -0.81 kcal
 
 #CdBr2               452
-        Cd+2 + 2Br- = CdBr2
-        log_k           2.9
+        Cd+2 + 2 Br- = CdBr2
+        log_k 2.9
 
 #CdI+                453
-        Cd+2 + I- = CdI+ 
-        log_k           2.15
+        Cd+2 + I- = CdI+
+        log_k 2.15
         delta_h -2.37 kcal
 
 #CdI2                454
-        Cd+2 + 2I- = CdI2
-        log_k           3.59
+        Cd+2 + 2 I- = CdI2
+        log_k 3.59
 
 #PbBr+               455
-        Pb+2 + Br- = PbBr+ 
-        log_k           1.77
+        Pb+2 + Br- = PbBr+
+        log_k 1.77
         delta_h 2.88 kcal
 
 #PbBr2               456
-        Pb+2 + 2Br- = PbBr2 
-        log_k           1.44
+        Pb+2 + 2 Br- = PbBr2
+        log_k 1.44
 
 #PbI+                457
-        Pb+2 + I- = PbI+ 
-        log_k           1.94
+        Pb+2 + I- = PbI+
+        log_k 1.94
 
 #PbI2                458
-        Pb+2 + 2I- = PbI2
-        log_k           3.2
+        Pb+2 + 2 I- = PbI2
+        log_k 3.2
 
 #PbCO3               468
-        Pb+2 + CO3-2 = PbCO3 
-        log_k           7.24
+        Pb+2 + CO3-2 = PbCO3
+        log_k 7.24
 
 #Pb(OH)4-2           469
-        Pb+2 + 4H2O = Pb(OH)4-2 + 4H+ 
-        log_k           -39.7
+        Pb+2 + 4 H2O = Pb(OH)4-2 + 4 H+
+        log_k -39.7
 
 #Pb(SO4)2-2          470
-        Pb+2 + 2SO4-2 = Pb(SO4)2-2 
-        log_k           3.47
+        Pb+2 + 2 SO4-2 = Pb(SO4)2-2
+        log_k 3.47
 
 #AgBr3-2             473
-        Ag+ + 3Br- = AgBr3-2
-        log_k           8.71
+        Ag+ + 3 Br- = AgBr3-2
+        log_k 8.71
 
 #AgI3-2              474
-        Ag+ + 3I- = AgI3-2
-        log_k           13.37
+        Ag+ + 3 I- = AgI3-2
+        log_k 13.37
         delta_h -27.03 kcal
 
 #AgI4-3              475
-        Ag+ + 4I- = AgI4-3
-        log_k           14.08
+        Ag+ + 4 I- = AgI4-3
+        log_k 14.08
 
 #Fe(HS)2             476
-        Fe+2 + 2HS- = Fe(HS)2
-        log_k           8.95
+        Fe+2 + 2 HS- = Fe(HS)2
+        log_k 8.95
 
 #Fe(HS)3-            477
-        Fe+2 + 3HS- = Fe(HS)3-
-        log_k           10.987
+        Fe+2 + 3 HS- = Fe(HS)3-
+        log_k 10.987
 
 #H2AsO3- 		478	
 	H3AsO3 = H2AsO3- + H+
-	log_k	-9.15
-	delta_h	27.54	kJ
+	log_k -9.15
+	delta_h 27.54 kJ
 
 #HAsO3-2 		479	
-	H3AsO3 = HAsO3-2 + 2H+
-	log_k	-23.85
-	delta_h	59.41	kJ
+	H3AsO3 = HAsO3-2 + 2 H+
+	log_k -23.85
+	delta_h 59.41 kJ
 
 #AsO3-3 		480	
-	H3AsO3 = AsO3-3 + 3H+
-	log_k	-39.55
-	delta_h	84.73	kJ
+	H3AsO3 = AsO3-3 + 3 H+
+	log_k -39.55
+	delta_h 84.73 kJ
 
 #H4AsO3+             481
-  H3AsO3 + H+ = H4AsO3+ 
-  log_k           -0.305
+  H3AsO3 + H+ = H4AsO3+
+  log_k -0.305
 
 #H2AsO4- 		482	
 	H3AsO4 = H2AsO4- + H+
-	log_k	-2.3
-	delta_h	-7.066	kJ
+	log_k -2.3
+	delta_h -7.066 kJ
 
 #HAsO4-2 		483	
-	H3AsO4 = HAsO4-2 + 2H+
-	log_k	-9.46
-	delta_h	-3.846	kJ
+	H3AsO4 = HAsO4-2 + 2 H+
+	log_k -9.46
+	delta_h -3.846 kJ
 
 #AsO43- 		484	
-	H3AsO4 = AsO4-3 + 3H+
-	log_k	-21.11
-	delta_h	14.354	kJ
+	H3AsO4 = AsO4-3 + 3 H+
+	log_k -21.11
+	delta_h 14.354 kJ
 
 #As3  secondary master species   487
 	H3AsO4 + H2 = H3AsO3 + H2O
-	log_k	22.5
-	delta_h	-117.480344	kJ
+	log_k 22.5
+	delta_h -117.480344 kJ
 
 #As3S4(HS)-2 		631	
-	3H3AsO3 + 6HS- + 5H+ = As3S4(HS)2- + 9H2O
-	log_k	72.314
-        -gamma  5.0     0.0
+	3 H3AsO3 + 6 HS- + 5 H+ = As3S4(HS)2- + 9 H2O
+	log_k 72.314
+        -gamma 5 0
 
 #AsS(OH)(HS)- 		637	
-	H3AsO3 + 2HS-  + H+ = AsS(OH)(HS)- + 2H2O
-	log_k	18.038
-        -gamma  5.0     0.0
+	H3AsO3 + 2 HS- + H+ = AsS(OH)(HS)- + 2 H2O
+	log_k 18.038
+        -gamma 5 0
 
 #
-#  TURNING OFF CHECKING FOR EQUATION BALANCE FOR 
+#  TURNING OFF CHECKING FOR EQUATION BALANCE FOR
 #  POLYSULFIDES
 #
 
@@ -1406,73 +1410,73 @@ SOLUTION_SPECIES
 #       Cu+2 + 2HS- + e- = CuS4S5-3 + 2H+ # (lhs) +7S
 #       log_k           5.382
 #       -no_check
-#       -mass_balance CuS(-2)9  
+#       -mass_balance CuS(-2)9
 #       -gamma  25.0    0.0
 
 #As3/As5             487
-#       H3AsO3 + H2O = H3AsO4 + 2H+ + 2e- 
+#       H3AsO3 + H2O = H3AsO4 + 2H+ + 2e-
 #       log_k           -18.897
 #       delta_h 30.015 kcal
 
 #S2-2                502
-        HS- = S2-2 + H+                 # (lhs) +S
-        log_k           -14.528
+        HS- = S2-2 + H+ # (lhs) +S
+        log_k -14.528
         delta_h 11.4 kcal
         -no_check
-        -mass_balance   S(-2)2
-        -gamma  6.5     0.0
+        -mass_balance S(-2)2
+        -gamma 6.5 0
 
 #S3-2                503
-        HS- = S3-2 + H+                 # (lhs) +2S
-        log_k           -13.282
+        HS- = S3-2 + H+ # (lhs) +2S
+        log_k -13.282
         delta_h 10.4 kcal
         -no_check
-        -mass_balance   S(-2)3
-        -gamma  8.0     0.0
+        -mass_balance S(-2)3
+        -gamma 8 0
 
 #S4-2                504
-        HS- = S4-2 + H+                 # (lhs) +3S
-        log_k           -9.829
+        HS- = S4-2 + H+ # (lhs) +3S
+        log_k -9.829
         delta_h 9.7 kcal
         -no_check
-        -mass_balance   S(-2)4
-        -gamma  10.0    0.0
+        -mass_balance S(-2)4
+        -gamma 10 0
 
 #S5-2                505
-        HS- = S5-2 + H+                 # (lhs) +4S
-        log_k           -9.595
+        HS- = S5-2 + H+ # (lhs) +4S
+        log_k -9.595
         delta_h 9.3 kcal
         -no_check
-        -mass_balance   S(-2)5
-        -gamma  12.0    0.0
+        -mass_balance S(-2)5
+        -gamma 12 0
 
 #S6-2                506
-        HS- = S6-2 + H+                 # (lhs) +5S
-        log_k           -9.881
+        HS- = S6-2 + H+ # (lhs) +5S
+        log_k -9.881
         -no_check
-        -mass_balance   S(-2)6
-        -gamma  14.0    0.0
+        -mass_balance S(-2)6
+        -gamma 14 0
 
 #Ag(S4)2-3           507
-        Ag+ + 2HS- = Ag(S4)2-3 + 2H+    # (lhs) +6S
-        log_k           0.991
+        Ag+ + 2 HS- = Ag(S4)2-3 + 2 H+ # (lhs) +6S
+        log_k 0.991
         -no_check
-        -mass_balance   AgS(-2)8
-        -gamma  22.0    0.0
+        -mass_balance AgS(-2)8
+        -gamma 22 0
 
 #Ag(S4)S5-3          508
-        Ag+ + 2HS- = Ag(S4)S5-3 + 2H+   # (lhs) +7S
-        log_k           0.68
+        Ag+ + 2 HS- = Ag(S4)S5-3 + 2 H+ # (lhs) +7S
+        log_k 0.68
         -no_check
-        -mass_balance   AgS(-2)9
-        -gamma  24.0    0.0
+        -mass_balance AgS(-2)9
+        -gamma 24 0
 
 #AgHS(S4)-2          509                # (lhs) +3S
-        Ag+ + 2HS- = AgHS(S4)-2 + H+
-        log_k           10.43
+        Ag+ + 2 HS- = AgHS(S4)-2 + H+
+        log_k 10.43
         -no_check
-        -mass_balance   AgHS(-2)5
-        -gamma  15.0    0.0
+        -mass_balance AgHS(-2)5
+        -gamma 15 0
 
 #
 #       END OF POLYSULFIDES
@@ -1480,99 +1484,99 @@ SOLUTION_SPECIES
 
 #CuHCO3+             510
         Cu+2 + HCO3- = CuHCO3+
-        log_k           2.7
+        log_k 2.7
 
 #ZnHCO3+             511
         Zn+2 + HCO3- = ZnHCO3+
-        log_k           2.1
+        log_k 2.1
 
 #ZnCO3               512
-        Zn+2 + CO3-2 = ZnCO3 
-        log_k           5.3
+        Zn+2 + CO3-2 = ZnCO3
+        log_k 5.3
 
 #Zn(CO3)2-2          513
-        Zn+2 + 2CO3-2 = Zn(CO3)2-2 
-        log_k           9.63
+        Zn+2 + 2 CO3-2 = Zn(CO3)2-2
+        log_k 9.63
 
 #CdHCO3              514
         Cd+2 + HCO3- = CdHCO3+
-        log_k           1.5
+        log_k 1.5
 
 #CdCO3               515
-        Cd+2 + CO3-2 = CdCO3 
-        log_k           2.9
+        Cd+2 + CO3-2 = CdCO3
+        log_k 2.9
 
 #Cd(SO4)2-2          516
-        Cd+2 + 2SO4-2 = Cd(SO4)2-2 
-        log_k           3.5
+        Cd+2 + 2 SO4-2 = Cd(SO4)2-2
+        log_k 3.5
 
 #PbHCO3+             517
         Pb+2 + HCO3- = PbHCO3+
-        log_k           2.9
+        log_k 2.9
 
 #NiCl2               518
-        Ni+2 + 2Cl- = NiCl2
-        log_k           0.96
+        Ni+2 + 2 Cl- = NiCl2
+        log_k 0.96
 
 #NiHCO3+             519
         Ni+2 + HCO3- = NiHCO3+
-        log_k           2.14
+        log_k 2.14
 
 #NiCO3               520
-        Ni+2 + CO3-2 = NiCO3 
-        log_k           6.87
+        Ni+2 + CO3-2 = NiCO3
+        log_k 6.87
 
 #Ni(CO3)2-2          521
-        Ni+2 + 2CO3-2 = Ni(CO3)2-2 
-        log_k           10.11
+        Ni+2 + 2 CO3-2 = Ni(CO3)2-2
+        log_k 10.11
 
 #Ni(SO4)2-2          522
-        Ni+2 + 2SO4-2 = Ni(SO4)2-2 
-        log_k           1.02
+        Ni+2 + 2 SO4-2 = Ni(SO4)2-2
+        log_k 1.02
 
 #HFulvate            523
-        H+ + Fulvate-2 = HFulvate- 
-        log_k           4.27
+        H+ + Fulvate-2 = HFulvate-
+        log_k 4.27
 
 #HHumate             524
-        H+ + Humate-2 = HHumate- 
-        log_k           4.27
+        H+ + Humate-2 = HHumate-
+        log_k 4.27
 
 #FeFulvate           525
-        Fe+3 + Fulvate-2 = FeFulvate+ 
-        log_k           9.4
+        Fe+3 + Fulvate-2 = FeFulvate+
+        log_k 9.4
 
 #FeHumate            526
-        Fe+3 + Humate-2 = FeHumate+ 
-        log_k           9.4
+        Fe+3 + Humate-2 = FeHumate+
+        log_k 9.4
 
 #CuFulvate           527
         Cu+2 + Fulvate-2 = CuFulvate
-        log_k           6.2
+        log_k 6.2
 
 #CuHumate            528
         Cu+2 + Humate-2 = CuHumate
-        log_k           6.2
+        log_k 6.2
 
 #CdFulvate           529
         Cd+2 + Fulvate-2 = CdFulvate
-        log_k           3.5
+        log_k 3.5
 
 #CdHumate            530
         Cd+2 + Humate-2 = CdHumate
-        log_k           3.5
+        log_k 3.5
 
 #AgFulvate           531
-        Ag+ + Fulvate-2 = AgFulvate- 
-        log_k           2.4
+        Ag+ + Fulvate-2 = AgFulvate-
+        log_k 2.4
 
 #AgHumate            532
-        Ag+ + Humate-2 = AgHumate- 
-        log_k           2.4
+        Ag+ + Humate-2 = AgHumate-
+        log_k 2.4
 
 #H2F2                537
-        2H+ + 2F- = H2F2
-        log_k           6.768
+        2 H+ + 2 F- = H2F2
+        log_k 6.768
 
 #peS/H2S             538
 #       S + 2H+ + 2e- = H2S
@@ -1580,1969 +1584,1969 @@ SOLUTION_SPECIES
 
 #NaF                 540
         Na+ + F- = NaF
-        log_k           -0.24
+        log_k -0.24
 
 #FeCl+               542
-        Fe+2 + Cl- = FeCl+ 
-        log_k           0.14
-        -gamma  5.0     0.0 
+        Fe+2 + Cl- = FeCl+
+        log_k 0.14
+        -gamma 5 0
 
 #BaSO4               543
-        Ba+2 + SO4-2 = BaSO4 
-        log_k           2.7
+        Ba+2 + SO4-2 = BaSO4
+        log_k 2.7
 
 #HSe- secondary master species   549
-        SeO3-2 + 7H+ + 6e- = HSe- + 3H2O 
-        log_k           42.514
+        SeO3-2 + 7 H+ + 6 e- = HSe- + 3 H2O
+        log_k 42.514
 
 #H2Se                544
-        HSe- + H+ = H2Se 
-        log_k           3.8
+        HSe- + H+ = H2Se
+        log_k 3.8
         delta_h -5.3 kcal
 
 #SeO3-2 secondary master species   548
-        SeO4-2 + 2H+ + 2e- = SeO3-2 + H2O 
-        log_k           30.256
+        SeO4-2 + 2 H+ + 2 e- = SeO3-2 + H2O
+        log_k 30.256
 
 #H2SeO3              545
-        SeO3-2 + 2H+ = H2SeO3
-        log_k           11.25
+        SeO3-2 + 2 H+ = H2SeO3
+        log_k 11.25
 
 #HSeO3-              546
         SeO3-2 + H+ = HSeO3-
-        log_k           8.5
+        log_k 8.5
 
 #HSeO4-              547
         SeO4-2 + H+ = HSeO4-
-        log_k           1.66
+        log_k 1.66
         delta_h 4.91 kcal
 
 #Se4/Se6             548
-#       SeO3-2 + H2O = SeO4-2 + 2H+ + 2e- 
+#       SeO3-2 + H2O = SeO4-2 + 2H+ + 2e-
 #       -30.256 0.0
 
 #Se4/Se-2            549
-#       SeO3-2 + 7H+ + 6e- = HSe- + 3H2O 
+#       SeO3-2 + 7H+ + 6e- = HSe- + 3H2O
 #       42.514  0.0
 
 #As3/As              557
-#       H3AsO3 + 3H+ + 3e- = As + 3H2O 
+#       H3AsO3 + 3H+ + 3e- = As + 3H2O
 #       12.170  0.0
 
 #FeHCO3+             558
         Fe+2 + HCO3- = FeHCO3+
-        log_k           2.0
+        log_k 2
 
 #FeCO3               559
-        Fe+2 + CO3-2 = FeCO3 
-        log_k           4.38
+        Fe+2 + CO3-2 = FeCO3
+        log_k 4.38
 
 #MnCO3               560
-        Mn+2 + CO3-2 = MnCO3 
-        log_k           4.9
+        Mn+2 + CO3-2 = MnCO3
+        log_k 4.9
 
 #BaHCO3+             561
         Ba+2 + HCO3- = BaHCO3+
-        log_k           0.982
+        log_k 0.982
         delta_h 5.56 kcal
-        -analytical     -3.0938         0.013669        0.0     0.0     0.0
+        -analytical -3.0938 0.013669 0 0 0
 
 #BaCO3               562
-        Ba+2 + CO3-2 = BaCO3 
-        log_k           2.71
+        Ba+2 + CO3-2 = BaCO3
+        log_k 2.71
         delta_h 3.55 kcal
-        -analytical     0.113   0.008721        0.0     0.0     0.0
+        -analytical 0.113 0.008721 0 0 0
 
 #SrSO4               563
-        Sr+2 + SO4-2 = SrSO4 
-        log_k           2.29
+        Sr+2 + SO4-2 = SrSO4
+        log_k 2.29
         delta_h 2.08 kcal
 
 #U+4 secondary master species   565
-        UO2+2 + 4H+ + 2e- = U+4 + 2H2O 
-        log_k           9.04
+        UO2+2 + 4 H+ + 2 e- = U+4 + 2 H2O
+        log_k 9.04
         delta_h -34.43 kcal
 
 #U+3 secondary master species   566
-        U+4 + e- = U+3 
-        log_k           -8.796
+        U+4 + e- = U+3
+        log_k -8.796
         delta_h 24.4 kcal
 
 #UOH+3               567
-        U+4 + H2O = UOH+3 + H+ 
-        log_k           -0.54
+        U+4 + H2O = UOH+3 + H+
+        log_k -0.54
         delta_h 11.21 kcal
 
 #U(OH)2+2            568
-        U+4 + 2H2O = U(OH)2+2 + 2H+ 
-        log_k           -2.27
+        U+4 + 2 H2O = U(OH)2+2 + 2 H+
+        log_k -2.27
         delta_h 17.73 kcal
 
 #U(OH)3+             569
-        U+4 + 3H2O = U(OH)3+ + 3H+ 
-        log_k           -4.935
+        U+4 + 3 H2O = U(OH)3+ + 3 H+
+        log_k -4.935
         delta_h 22.645 kcal
 
 #U(OH)4              570
-        U+4 + 4H2O = U(OH)4 + 4H+ 
-        log_k           -8.498
+        U+4 + 4 H2O = U(OH)4 + 4 H+
+        log_k -8.498
         delta_h 24.76 kcal
 
 #U6(OH)15+9          572
-        6U+4 + 15H2O = U6(OH)15+9 + 15H+ 
-        log_k           -17.2
+        6 U+4 + 15 H2O = U6(OH)15+9 + 15 H+
+        log_k -17.2
 
 #UF+3                578
-        U+4 + F- = UF+3 
-        log_k           9.3
+        U+4 + F- = UF+3
+        log_k 9.3
         delta_h -1.3 kcal
 
 #UF2+2               579
-        U+4 + 2F- = UF2+2 
-        log_k           16.22
+        U+4 + 2 F- = UF2+2
+        log_k 16.22
         delta_h -0.8 kcal
 
 #UF3+                580
-        U+4 + 3F- = UF3+ 
-        log_k           21.6
+        U+4 + 3 F- = UF3+
+        log_k 21.6
         delta_h 0.1 kcal
 
 #UF4                 581
-        U+4 + 4F- = UF4
-        log_k           25.5
+        U+4 + 4 F- = UF4
+        log_k 25.5
         delta_h -0.87 kcal
 
 #UF5-                582
-        U+4 + 5F- = UF5-
-        log_k           27.01
+        U+4 + 5 F- = UF5-
+        log_k 27.01
         delta_h 4.85 kcal
 
 #UF6-2               583
-        U+4 + 6F- = UF6-2
-        log_k           29.1
+        U+4 + 6 F- = UF6-2
+        log_k 29.1
         delta_h 3.3 kcal
 
 #UCl+3               586
-        U+4 + Cl- = UCl+3 
-        log_k           1.72
+        U+4 + Cl- = UCl+3
+        log_k 1.72
         delta_h -4.54 kcal
 
 #USO4+2              587
-        U+4 + SO4-2 = USO4+2 
-        log_k           6.58
+        U+4 + SO4-2 = USO4+2
+        log_k 6.58
         delta_h 1.9 kcal
 
 #U(SO4)2             588
-        U+4 + 2SO4-2 = U(SO4)2 
-        log_k           10.5
+        U+4 + 2 SO4-2 = U(SO4)2
+        log_k 10.5
         delta_h 7.8 kcal
 
 #U(CO3)4-4           589
-        U+4 + 4CO3-2 = U(CO3)4-4 
-        log_k           32.9
+        U+4 + 4 CO3-2 = U(CO3)4-4
+        log_k 32.9
 
 #U(CO3)5-6           590
-        U+4 + 5CO3-2 = U(CO3)5-6 
-        log_k           34.0
-        delta_h 20.0 kcal
+        U+4 + 5 CO3-2 = U(CO3)5-6
+        log_k 34
+        delta_h 20 kcal
 
 #UO2+ secondary master species   595
-        UO2+2 + e- = UO2+ 
-        log_k           1.49
+        UO2+2 + e- = UO2+
+        log_k 1.49
         delta_h -3.3 kcal
 
 #UO2OH+              596
-        UO2+2 + H2O = UO2OH+ + H+ 
-        log_k           -5.2
+        UO2+2 + H2O = UO2OH+ + H+
+        log_k -5.2
         delta_h 11.015 kcal
 
 #(UO2)2(OH)2+2       597
-        2UO2+2 + 2H2O = (UO2)2(OH)2+2 + 2H+ 
-        log_k           -5.62
+        2 UO2+2 + 2 H2O = (UO2)2(OH)2+2 + 2 H+
+        log_k -5.62
         delta_h 10.23 kcal
 
 #(UO2)3(OH)5+        598
-        3UO2+2 + 5H2O = (UO2)3(OH)5+ + 5H+ 
-        log_k           -15.55
+        3 UO2+2 + 5 H2O = (UO2)3(OH)5+ + 5 H+
+        log_k -15.55
         delta_h 25.075 kcal
 
 #UO2CO3              603
-        UO2+2 + CO3-2 = UO2CO3 
-        log_k           9.63
+        UO2+2 + CO3-2 = UO2CO3
+        log_k 9.63
         delta_h 1.2 kcal
 
 #UO2(CO3)2-2         604
-        UO2+2 + 2CO3-2 = UO2(CO3)2-2 
-        log_k           17.0
+        UO2+2 + 2 CO3-2 = UO2(CO3)2-2
+        log_k 17
         delta_h 4.42 kcal
 
 #UO2(CO3)3-4         605
-        UO2+2 + 3CO3-2 = UO2(CO3)3-4
-        log_k           21.63
+        UO2+2 + 3 CO3-2 = UO2(CO3)3-4
+        log_k 21.63
         delta_h -9.13 kcal
 
 #UO2F+               607
-        UO2+2 + F- = UO2F+ 
-        log_k           5.09
+        UO2+2 + F- = UO2F+
+        log_k 5.09
         delta_h 0.41 kcal
 
 #UO2F2               608
-        UO2+2 + 2F- = UO2F2 
-        log_k           8.62
+        UO2+2 + 2 F- = UO2F2
+        log_k 8.62
         delta_h 0.5 kcal
 
 #UO2F3-              609
-        UO2+2 + 3F- = UO2F3-
-        log_k           10.9
+        UO2+2 + 3 F- = UO2F3-
+        log_k 10.9
         delta_h 0.56 kcal
 
 #UO2F4-2             610
-        UO2+2 + 4F- = UO2F4-2
-        log_k           11.7
+        UO2+2 + 4 F- = UO2F4-2
+        log_k 11.7
         delta_h 0.07 kcal
 
 #UO2Cl+              611
-        UO2+2 + Cl- = UO2Cl+ 
-        log_k           0.17
+        UO2+2 + Cl- = UO2Cl+
+        log_k 0.17
         delta_h 1.9 kcal
 
 #UO2SO4              612
-        UO2+2 + SO4-2 = UO2SO4 
-        log_k           3.15
+        UO2+2 + SO4-2 = UO2SO4
+        log_k 3.15
         delta_h 4.7 kcal
 
 #UO2(SO4)2-2         613
-        UO2+2 + 2SO4-2 = UO2(SO4)2-2
-        log_k           4.14
+        UO2+2 + 2 SO4-2 = UO2(SO4)2-2
+        log_k 4.14
         delta_h 8.4 kcal
 
 #UO2HPO4             614
-        UO2+2 + PO4-3 + H+ = UO2HPO4 
-        log_k           20.21
+        UO2+2 + PO4-3 + H+ = UO2HPO4
+        log_k 20.21
         delta_h -2.1 kcal
 
 #UO2(HPO4)2-2         615
-        UO2+2 + 2PO4-3 + 2H+ = UO2(HPO4)2-2 
-        log_k           43.441
+        UO2+2 + 2 PO4-3 + 2 H+ = UO2(HPO4)2-2
+        log_k 43.441
         delta_h -11.8 kcal
 
 #UO2H2PO4+           616
-        UO2+2 + PO4-3 + 2H+ = UO2H2PO4+
-        log_k           22.87
+        UO2+2 + PO4-3 + 2 H+ = UO2H2PO4+
+        log_k 22.87
         delta_h -3.7 kcal
 
 #UO2H2PO4)2          617
-        UO2+2 + 2PO4-3 + 4H+ = UO2(H2PO4)2
-        log_k           44.38
+        UO2+2 + 2 PO4-3 + 4 H+ = UO2(H2PO4)2
+        log_k 44.38
         delta_h -16.5 kcal
 
 #UO2H2PO4)3-         618
-        UO2+2 + 3PO4-3 + 6H+ = UO2(H2PO4)3-
-        log_k           66.245
+        UO2+2 + 3 PO4-3 + 6 H+ = UO2(H2PO4)3-
+        log_k 66.245
         delta_h -28.6 kcal
 
 #UBr+3               633
-        U+4 + Br- = UBr+3 
-        log_k           1.5
+        U+4 + Br- = UBr+3
+        log_k 1.5
 
 #UI+3                634
-        U+4 + I- = UI+3 
-        log_k           1.3
+        U+4 + I- = UI+3
+        log_k 1.3
 
 #UNO3+3              635
-        U+4 + NO3- = UNO3+3 
-        log_k           1.47
+        U+4 + NO3- = UNO3+3
+        log_k 1.47
 
 #U(NO3)2+2           636
-        U+4 + 2NO3- = U(NO3)2+2 
-        log_k           2.3
+        U+4 + 2 NO3- = U(NO3)2+2
+        log_k 2.3
 
 #UO2(OH)3-           638
-        UO2+2 + 3H2O = UO2(OH)3- + 3H+ 
-        log_k           -19.2
+        UO2+2 + 3 H2O = UO2(OH)3- + 3 H+
+        log_k -19.2
 
 #UO2(OH)4-2          639
-        UO2+2 + 4H2O = UO2(OH)4-2 + 4H+ 
-        log_k           -33.0
+        UO2+2 + 4 H2O = UO2(OH)4-2 + 4 H+
+        log_k -33
 
 #(UO2)2OH+3          640
-        2UO2+2 + H2O = (UO2)2OH+3 + H+ 
-        log_k           -2.7
+        2 UO2+2 + H2O = (UO2)2OH+3 + H+
+        log_k -2.7
 
 #(UO2)3(OH)4+2       641
-        3UO2+2 + 4H2O = (UO2)3(OH)4+2 + 4H+ 
-        log_k           -11.9
+        3 UO2+2 + 4 H2O = (UO2)3(OH)4+2 + 4 H+
+        log_k -11.9
 
 #(UO2)3(OH)7-        642
-        3UO2+2 + 7H2O = (UO2)3(OH)7- + 7H+ 
-        log_k           -31.0
+        3 UO2+2 + 7 H2O = (UO2)3(OH)7- + 7 H+
+        log_k -31
 
 #(UO2)4(OH)7+        643
-        4UO2+2 + 7H2O = (UO2)4(OH)7+ + 7H+ 
-        log_k           -21.9
+        4 UO2+2 + 7 H2O = (UO2)4(OH)7+ + 7 H+
+        log_k -21.9
 
 #UO2Cl2              644
-        UO2+2 + 2Cl- = UO2Cl2 
-        log_k           -1.1
+        UO2+2 + 2 Cl- = UO2Cl2
+        log_k -1.1
         delta_h 3.6 kcal
 
 #UO2Br+              645
-        UO2+2 + Br- = UO2Br+ 
-        log_k           0.22
+        UO2+2 + Br- = UO2Br+
+        log_k 0.22
 
 #UO2NO3+             646
-        UO2+2 + NO3- = UO2NO3+ 
-        log_k           0.3
+        UO2+2 + NO3- = UO2NO3+
+        log_k 0.3
 
 #UO2H3PO4+2          647
-        UO2+2 + PO4-3 + 3H+ = UO2H3PO4+2 
-        log_k           22.813
+        UO2+2 + PO4-3 + 3 H+ = UO2H3PO4+2
+        log_k 22.813
 
 #(UO2)3(CO3)6-6      648
-        3UO2+2 + 6CO3-2 = (UO2)3(CO3)6-6 
-        log_k           54.0
+        3 UO2+2 + 6 CO3-2 = (UO2)3(CO3)6-6
+        log_k 54
 
 #UO2PO4-             649
         UO2+2 + PO4-3 = UO2PO4-
-        log_k           13.69
+        log_k 13.69
 
 #UO2(CO3)3-5         650
-#       UO2+2 + 3CO3-2 + e- = UO2(CO3)3-5 
+#       UO2+2 + 3CO3-2 + e- = UO2(CO3)3-5
 #       log_k           8.920
-        UO2+ + 3CO3-2 = UO2(CO3)3-5
-        log_k           7.43
+        UO2+ + 3 CO3-2 = UO2(CO3)3-5
+        log_k 7.43
         delta_h 3.33 kcal
 
 PHASES
 
 H2O(g)
         H2O = H2O
-        log_k           1.51
-        delta_h         -44.03   kJ
+        log_k 1.51
+        delta_h -44.03 kJ
 #    Stumm and Morgan, from NBS and Robie, Hemmingway, and Fischer (1978)
 
-Siderite(d)(3)      9
-        FeCO3 = Fe+2 + CO3-2 
-        log_k           -10.45
+Siderite(d)(3) 9
+        FeCO3 = Fe+2 + CO3-2
+        log_k -10.45
 
-Magnesite           10
-        MgCO3 = Mg+2 + CO3-2 
-        log_k           -8.029
+Magnesite 10
+        MgCO3 = Mg+2 + CO3-2
+        log_k -8.029
         delta_h -6.169 kcal
 
-Dolomite(d)         11
-        CaMg(CO3)2 = Ca+2 + Mg+2 + 2CO3-2 
-        log_k           -16.54
+Dolomite(d) 11
+        CaMg(CO3)2 = Ca+2 + Mg+2 + 2 CO3-2
+        log_k -16.54
         delta_h -11.09 kcal
 
-Calcite             12
-        CaCO3 = Ca+2 + CO3-2 
-        log_k           -8.48
+Calcite 12
+        CaCO3 = Ca+2 + CO3-2
+        log_k -8.48
         delta_h -2.297 kcal
-        -analytical     -171.9065       -0.077993       2839.319        71.595  0.0
+        -analytical -171.9065 -0.077993 2839.319 71.595 0
 
-Anhydrite           17
-        CaSO4 = Ca+2 + SO4-2 
-        log_k           -4.36
+Anhydrite 17
+        CaSO4 = Ca+2 + SO4-2
+        log_k -4.36
         delta_h -1.71 kcal
-        -analytical     197.52  0.0     -8669.8         -69.835         0.0
+        -analytical 197.52 0 -8669.8 -69.835 0
 
-Gypsum              18
-        CaSO4:2H2O = Ca+2 + SO4-2 + 2H2O 
-        log_k           -4.58
+Gypsum 18
+        CaSO4:2H2O = Ca+2 + SO4-2 + 2 H2O
+        log_k -4.58
         delta_h -0.109 kcal
-        -analytical     68.2401         0.0     -3221.51        -25.0627        0.0
+        -analytical 68.2401 0 -3221.51 -25.0627 0
 
-Brucite             19
-        Mg(OH)2 + 2H+ = Mg+2 + 2H2O 
-        log_k           16.84
+Brucite 19
+        Mg(OH)2 + 2 H+ = Mg+2 + 2 H2O
+        log_k 16.84
         delta_h -27.1 kcal
 
-Chrysotile          20
-        Mg3Si2O5(OH)4 + 6H+ = 3Mg+2 + 2H4SiO4 + H2O 
-        log_k           32.2
+Chrysotile 20
+        Mg3Si2O5(OH)4 + 6 H+ = 3 Mg+2 + 2 H4SiO4 + H2O
+        log_k 32.2
         delta_h -46.8 kcal
-        -analytical     13.248  0.0     10217.1         -6.1894         0.0
+        -analytical 13.248 0 10217.1 -6.1894 0
 
-Aragonite           21
-        CaCO3 = Ca+2 + CO3-2 
-        log_k           -8.336
+Aragonite 21
+        CaCO3 = Ca+2 + CO3-2
+        log_k -8.336
         delta_h -2.589 kcal
-        -analytical     -171.9773       -0.077993       2903.293        71.595  0.0
+        -analytical -171.9773 -0.077993 2903.293 71.595 0
 
-Forsterite          27
-        Mg2SiO4 + 4H+ = 2Mg+2 + H4SiO4 
-        log_k           28.306
+Forsterite 27
+        Mg2SiO4 + 4 H+ = 2 Mg+2 + H4SiO4
+        log_k 28.306
         delta_h -48.578 kcal
 
-Diopside            28
-        CaMgSi2O6 + 4H+ + 2H2O = Ca+2 + Mg+2 + 2H4SiO4 
-        log_k           19.894
+Diopside 28
+        CaMgSi2O6 + 4 H+ + 2 H2O = Ca+2 + Mg+2 + 2 H4SiO4
+        log_k 19.894
         delta_h -32.348 kcal
 
-Clinoenstatite      29
-        MgSiO3 + 2H+ + H2O = Mg+2 + H4SiO4 
-        log_k           11.342
+Clinoenstatite 29
+        MgSiO3 + 2 H+ + H2O = Mg+2 + H4SiO4
+        log_k 11.342
         delta_h -20.049 kcal
 
-Tremolite           31
-        Ca2Mg5Si8O22(OH)2+14H+ +8H2O = 2Ca+2 +5Mg+2 +8H4SiO4 
-        log_k           56.574
+Tremolite 31
+        Ca2Mg5Si8O22(OH)2 + 14 H+ + 8 H2O = 2 Ca+2 + 5 Mg+2 + 8 H4SiO4
+        log_k 56.574
         delta_h -96.853 kcal
 
-Sepiolite           36
-        Mg2Si3O7.5OH:3H2O+0.5H2O+4H+ = 2Mg+2 +3H4SiO4 
-        log_k           15.76
+Sepiolite 36
+        Mg2Si3O7.5OH:3H2O + 0.5 H2O + 4 H+ = 2 Mg+2 + 3 H4SiO4
+        log_k 15.76
         delta_h -10.7 kcal
 
-Talc                37
-        Mg3Si4O10(OH)2+4H2O+6H+=3Mg+2 +4H4SiO4 
-        log_k           21.399
+Talc 37
+        Mg3Si4O10(OH)2 + 4 H2O + 6 H+ = 3 Mg+2 + 4 H4SiO4
+        log_k 21.399
         delta_h -46.352 kcal
 
-Hydromagnesite      38
-        Mg5(CO3)4(OH)2:4H2O + 2H+ = 5Mg+2 + 4CO3-2 + 6H2O 
-        log_k           -8.762
+Hydromagnesite 38
+        Mg5(CO3)4(OH)2:4H2O + 2 H+ = 5 Mg+2 + 4 CO3-2 + 6 H2O
+        log_k -8.762
         delta_h -52.244 kcal
 
-Adularia            39
-        KAlSi3O8 + 8H2O = K+ + Al(OH)4- + 3H4SiO4 
-        log_k           -20.573
+Adularia 39
+        KAlSi3O8 + 8 H2O = K+ + Al(OH)4- + 3 H4SiO4
+        log_k -20.573
         delta_h 30.82 kcal
 
-Albite              40
-        NaAlSi3O8 + 8H2O = Na+ + Al(OH)4- + 3H4SiO4 
-        log_k           -18.002
+Albite 40
+        NaAlSi3O8 + 8 H2O = Na+ + Al(OH)4- + 3 H4SiO4
+        log_k -18.002
         delta_h 25.896 kcal
 
-Anorthite           41
-        CaAl2Si2O8 + 8H2O = Ca+2 + 2Al(OH)4- + 2H4SiO4 
-        log_k           -19.714
+Anorthite 41
+        CaAl2Si2O8 + 8 H2O = Ca+2 + 2 Al(OH)4- + 2 H4SiO4
+        log_k -19.714
         delta_h 11.58 kcal
 
-Analcime            42
-        NaAlSi2O6:H2O + 5H2O = Na+ + Al(OH)4- + 2H4SiO4 
-        log_k           -12.701
+Analcime 42
+        NaAlSi2O6:H2O + 5 H2O = Na+ + Al(OH)4- + 2 H4SiO4
+        log_k -12.701
         delta_h 18.206 kcal
 
-Kmica               43
-        KAl3Si3O10(OH)2+10H+=K+ +3Al+3 +3H4SiO4 
-        log_k           12.703
+Kmica 43
+        KAl3Si3O10(OH)2 + 10 H+ = K+ + 3 Al+3 + 3 H4SiO4
+        log_k 12.703
         delta_h -59.376 kcal
 
-Phlogopite          44
-        KMg3AlSi3O10(OH)2 + 10H+ = K+ + 3Mg+2 + Al+3 + 3H4SiO4 
-        log_k           43.3
-        delta_h -42.30 kcal
+Phlogopite 44
+        KMg3AlSi3O10(OH)2 + 10 H+ = K+ + 3 Mg+2 + Al+3 + 3 H4SiO4
+        log_k 43.3
+        delta_h -42.3 kcal
 
-Illite              45
-        K0.6Mg0.25Al2.3Si3.5O10(OH)2 + 11.2H2O = 0.6K+ +0.25Mg+2 + 2.3Al(OH)4- + 3.5H4SiO4 + 1.2H+
-        log_k           -40.267
+Illite 45
+        K0.6Mg0.25Al2.3Si3.5O10(OH)2 + 11.2 H2O = 0.6 K+ + 0.25 Mg+2 + 2.3 Al(OH)4- + 3.5 H4SiO4 + 1.2 H+
+        log_k -40.267
         delta_h 54.684 kcal
 
-Kaolinite           46
-        Al2Si2O5(OH)4 + 6H+ = 2Al+3 + 2H4SiO4 + H2O 
-        log_k           7.435
+Kaolinite 46
+        Al2Si2O5(OH)4 + 6 H+ = 2 Al+3 + 2 H4SiO4 + H2O
+        log_k 7.435
         delta_h -35.3 kcal
 
-Halloysite          47
-        Al2Si2O5(OH)4 + 6H+ = 2Al+3 + 2H4SiO4 + H2O 
-        log_k           12.498
-        delta_h -39.920 kcal
+Halloysite 47
+        Al2Si2O5(OH)4 + 6 H+ = 2 Al+3 + 2 H4SiO4 + H2O
+        log_k 12.498
+        delta_h -39.92 kcal
 
-Beidellite          48
-        (NaKMg0.5)0.11Al2.33Si3.67O10(OH)2 + 12H2O = 0.11Na+ + 0.11K+ + 0.055Mg+2 + 2.33Al(OH)4- + 3.67H4SiO4 + 2H+
-        log_k           -45.272
+Beidellite 48
+        (NaKMg0.5)0.11Al2.33Si3.67O10(OH)2 + 12 H2O = 0.11 Na+ + 0.11 K+ + 0.055 Mg+2 + 2.33 Al(OH)4- + 3.67 H4SiO4 + 2 H+
+        log_k -45.272
         delta_h 60.355 kcal
 
-Chlorite14A         49
-        Mg5Al2Si3O10(OH)8 + 16H+ = 5Mg+2 + 2Al+3 + 3H4SiO4 + 6H2O 
-        log_k           68.38
+Chlorite14A 49
+        Mg5Al2Si3O10(OH)8 + 16 H+ = 5 Mg+2 + 2 Al+3 + 3 H4SiO4 + 6 H2O
+        log_k 68.38
         delta_h -151.494 kcal
 
-Alunite             50
-        KAl3(SO4)2(OH)6 + 6H+ = K+ + 3Al+3 + 2SO4-2 + 6H2O
-        log_k           -1.4
+Alunite 50
+        KAl3(SO4)2(OH)6 + 6 H+ = K+ + 3 Al+3 + 2 SO4-2 + 6 H2O
+        log_k -1.4
         delta_h -50.25 kcal
 
-Gibbsite            51
-        Al(OH)3 + 3H+ = Al+3 + 3H2O 
-        log_k           8.11
+Gibbsite 51
+        Al(OH)3 + 3 H+ = Al+3 + 3 H2O
+        log_k 8.11
         delta_h -22.8 kcal
 
-Boehmite            52
-        AlOOH + 3H+ = Al+3 + 2H2O 
-        log_k           8.584
+Boehmite 52
+        AlOOH + 3 H+ = Al+3 + 2 H2O
+        log_k 8.584
         delta_h -28.181 kcal
 
-Pyrophyllite        53
-        Al2Si4O10(OH)2 + 12H2O = 2Al(OH)4- + 4H4SiO4 + 2H+ 
-        log_k           -48.314
+Pyrophyllite 53
+        Al2Si4O10(OH)2 + 12 H2O = 2 Al(OH)4- + 4 H4SiO4 + 2 H+
+        log_k -48.314
 
-Phillipsite         54
-        Na0.5K0.5AlSi3O8:H2O + 7H2O = 0.5Na+ +0.5K+ + Al(OH)4- + 3H4SiO4
-        log_k           -19.874
+Phillipsite 54
+        Na0.5K0.5AlSi3O8:H2O + 7 H2O = 0.5 Na+ + 0.5 K+ + Al(OH)4- + 3 H4SiO4
+        log_k -19.874
 
-Nahcolite           58
+Nahcolite 58
         NaHCO3 = Na+ + HCO3-
-        log_k           -0.548
-        delta_h 3.720 kcal
+        log_k -0.548
+        delta_h 3.72 kcal
 
-Trona               59
-        NaHCO3:Na2CO3:2H2O = 2H2O + 3Na+ + CO3-2 + HCO3-
-        log_k           -0.795
-        delta_h -18.0 kcal
+Trona 59
+        NaHCO3:Na2CO3:2H2O = 2 H2O + 3 Na+ + CO3-2 + HCO3-
+        log_k -0.795
+        delta_h -18 kcal
 
-Natron              60
-        Na2CO3:10H2O = 2Na+ + CO3-2 + 10H2O 
-        log_k           -1.311
+Natron 60
+        Na2CO3:10H2O = 2 Na+ + CO3-2 + 10 H2O
+        log_k -1.311
         delta_h 15.745 kcal
 
-Thermonatrite       61
-        Na2CO3:H2O = 2Na+ + CO3-2 + H2O 
-        log_k           0.125
+Thermonatrite 61
+        Na2CO3:H2O = 2 Na+ + CO3-2 + H2O
+        log_k 0.125
         delta_h -2.802 kcal
 
-Fluorite            62
-        CaF2 = Ca+2 + 2F- 
-        log_k           -10.6
+Fluorite 62
+        CaF2 = Ca+2 + 2 F-
+        log_k -10.6
         delta_h 4.69 kcal
-        -analytical     66.348  0.0     -4298.2         -25.271         0.0
+        -analytical 66.348 0 -4298.2 -25.271 0
 
-Montmorillonite-Ca     63
-        Ca0.165Al2.33Si3.67O10(OH)2 + 12H2O = 0.165Ca+2 + 2.33Al(OH)4- + 3.67H4SiO4 + 2H+
-        log_k           -45.027
+Montmorillonite-Ca 63
+        Ca0.165Al2.33Si3.67O10(OH)2 + 12 H2O = 0.165 Ca+2 + 2.33 Al(OH)4- + 3.67 H4SiO4 + 2 H+
+        log_k -45.027
         delta_h 58.373 kcal
 
-Halite              64
-        NaCl = Na+ + Cl- 
-        log_k           1.582
+Halite 64
+        NaCl = Na+ + Cl-
+        log_k 1.582
         delta_h 0.918 kcal
 
-Thenardite          65
-        Na2SO4 = 2Na+ + SO4-2 
-        log_k           -0.179
+Thenardite 65
+        Na2SO4 = 2 Na+ + SO4-2
+        log_k -0.179
         delta_h -0.572 kcal
 
-Mirabilite          66
-        Na2SO4:10H2O = 2Na+ + SO4-2 + 10H2O 
-        log_k           -1.114
+Mirabilite 66
+        Na2SO4:10H2O = 2 Na+ + SO4-2 + 10 H2O
+        log_k -1.114
         delta_h 18.987 kcal
 
-Mackinawite         67
-        FeS + H+ = Fe+2 + HS- 
-        log_k           -4.648
+Mackinawite 67
+        FeS + H+ = Fe+2 + HS-
+        log_k -4.648
 
-Siderite            94
-        FeCO3 = Fe+2 + CO3-2 
-        log_k           -10.89
+Siderite 94
+        FeCO3 = Fe+2 + CO3-2
+        log_k -10.89
         delta_h -2.48 kcal
 
-Hydroxyapatite      95
-        Ca5(PO4)3OH + 4H+ = 5Ca+2 + 3HPO4-2 + H2O 
-        log_k           -3.421
+Hydroxyapatite 95
+        Ca5(PO4)3OH + 4 H+ = 5 Ca+2 + 3 HPO4-2 + H2O
+        log_k -3.421
         delta_h -36.155 kcal
 
-Fluorapatite        96
-        Ca5(PO4)3F + 3H+ = 5Ca+2 + 3HPO4-2 + F- 
-        log_k           -17.6
-        delta_h -20.070 kcal
+Fluorapatite 96
+        Ca5(PO4)3F + 3 H+ = 5 Ca+2 + 3 HPO4-2 + F-
+        log_k -17.6
+        delta_h -20.07 kcal
 
-Chalcedony          97
-        SiO2 + 2H2O = H4SiO4 
-        log_k           -3.55
+Chalcedony 97
+        SiO2 + 2 H2O = H4SiO4
+        log_k -3.55
         delta_h 4.72 kcal
-        -analytical     -0.09   0.0     -1032.0         0.0     0.0
+        -analytical -0.09 0 -1032 0 0
 
-Magadiite           98
-        NaSi7O13(OH)3:3H2O + H+ + 9H2O = Na+ + 7H4SiO4 
-        log_k           -14.3
+Magadiite 98
+        NaSi7O13(OH)3:3H2O + H+ + 9 H2O = Na+ + 7 H4SiO4
+        log_k -14.3
 
-Cristobalite        99
-        SiO2 + 2H2O = H4SiO4 
-        log_k           -3.587
+Cristobalite 99
+        SiO2 + 2 H2O = H4SiO4
+        log_k -3.587
         delta_h 5.5 kcal
 
-Silicagel           100
-        SiO2 + 2H2O = H4SiO4 
-        log_k           -3.018
-        delta_h 4.440 kcal
+Silicagel 100
+        SiO2 + 2 H2O = H4SiO4
+        log_k -3.018
+        delta_h 4.44 kcal
 
-Quartz              101
-        SiO2 + 2H2O = H4SiO4 
-        log_k           -3.98
+Quartz 101
+        SiO2 + 2 H2O = H4SiO4
+        log_k -3.98
         delta_h 5.99 kcal
-        -analytical     0.41    0.0     -1309.0         0.0     0.0
+        -analytical 0.41 0 -1309 0 0
 
-Vivianite           106
-        Fe3(PO4)2:8H2O = 3Fe+2 + 2PO4-3 + 8H2O 
-        log_k           -36.0
+Vivianite 106
+        Fe3(PO4)2:8H2O = 3 Fe+2 + 2 PO4-3 + 8 H2O
+        log_k -36
 
-Magnetite           107
-        Fe3O4 + 8H+ = 2Fe+3 + Fe+2 + 4H2O 
-        log_k           3.737
-        delta_h -50.460 kcal
+Magnetite 107
+        Fe3O4 + 8 H+ = 2 Fe+3 + Fe+2 + 4 H2O
+        log_k 3.737
+        delta_h -50.46 kcal
 
-Hematite            108
-        Fe2O3 + 6H+ = 2Fe+3 + 3H2O 
-        log_k           -4.008
+Hematite 108
+        Fe2O3 + 6 H+ = 2 Fe+3 + 3 H2O
+        log_k -4.008
         delta_h -30.845 kcal
 
-Maghemite           109
-        Fe2O3 + 6H+ = 2Fe+3 + 3H2O 
-        log_k           6.386
+Maghemite 109
+        Fe2O3 + 6 H+ = 2 Fe+3 + 3 H2O
+        log_k 6.386
 
-Goethite            110
-        FeOOH + 3H+ = Fe+3 + 2H2O 
-        log_k           -1.0
-        delta_h         -14.48 kcal
+Goethite 110
+        FeOOH + 3 H+ = Fe+3 + 2 H2O
+        log_k -1
+        delta_h -14.48 kcal
 
-Greenalite          111
-        Fe3Si2O5(OH)4 + 6H+ = 3Fe+2 + 2 H4SiO4 + H2O 
-        log_k           20.810
+Greenalite 111
+        Fe3Si2O5(OH)4 + 6 H+ = 3 Fe+2 + 2 H4SiO4 + H2O
+        log_k 20.81
 
-Fe(OH)3(a)          112
-        Fe(OH)3 + 3H+ = Fe+3 + 3H2O 
-        log_k           4.891
+Fe(OH)3(a) 112
+        Fe(OH)3 + 3 H+ = Fe+3 + 3 H2O
+        log_k 4.891
 
-Annite              113
-        KFe3AlSi3O10(OH)2 + 10H2O = K+ + 3Fe+2 + Al(OH)4- + 3H4SiO4 + 6OH-
-        log_k           -85.645
-        delta_h 62.480 kcal
+Annite 113
+        KFe3AlSi3O10(OH)2 + 10 H2O = K+ + 3 Fe+2 + Al(OH)4- + 3 H4SiO4 + 6 OH-
+        log_k -85.645
+        delta_h 62.48 kcal
 
-Pyrite              114
-        FeS2 + 2H+ + 2e- = Fe+2 + 2HS- 
-        log_k           -18.479
+Pyrite 114
+        FeS2 + 2 H+ + 2 e- = Fe+2 + 2 HS-
+        log_k -18.479
         delta_h 11.3 kcal
 
-Montmorillonite-BelleFourche    115
-        (HNaK)0.09Mg0.29Fe0.24Al1.57Si3.93O10(OH)2 + 10H2O = 0.09H+ + 0.09Na+ + 0.09K+ + 0.29Mg+2 + 0.24Fe+3 + 1.57Al(OH)4- + 3.93H4SiO4
-        log_k           -34.913
+Montmorillonite-BelleFourche 115
+        (HNaK)0.09Mg0.29Fe0.24Al1.57Si3.93O10(OH)2 + 10 H2O = 0.09 H+ + 0.09 Na+ + 0.09 K+ + 0.29 Mg+2 + 0.24 Fe+3 + 1.57 Al(OH)4- + 3.93 H4SiO4
+        log_k -34.913
 
-Montmorillonite-Aberdeen        116
-        (HNaK)0.14Mg0.45Fe0.33Al1.47Si3.82O10(OH)2 + 9.16H2O + 0.84H+ = 0.14H+ + 0.14Na+ + 0.14K+ + 0.45Mg+2 + 0.33Fe+3 + 1.47Al(OH)4- + 3.82H4SiO4
-        log_k           -29.688
+Montmorillonite-Aberdeen 116
+        (HNaK)0.14Mg0.45Fe0.33Al1.47Si3.82O10(OH)2 + 9.16 H2O + 0.84 H+ = 0.14 H+ + 0.14 Na+ + 0.14 K+ + 0.45 Mg+2 + 0.33 Fe+3 + 1.47 Al(OH)4- + 3.82 H4SiO4
+        log_k -29.688
 
-Huntite             117
-        CaMg3(CO3)4 = 3Mg+2 + Ca+2 + 4CO3-2 
-        log_k           -29.968
-        delta_h -25.760 kcal
+Huntite 117
+        CaMg3(CO3)4 = 3 Mg+2 + Ca+2 + 4 CO3-2
+        log_k -29.968
+        delta_h -25.76 kcal
 
-Greigite            118
-        Fe3S4 + 4H+ = 2Fe+3 + Fe+2 + 4HS- 
-        log_k           -45.035
+Greigite 118
+        Fe3S4 + 4 H+ = 2 Fe+3 + Fe+2 + 4 HS-
+        log_k -45.035
 
-FeS(ppt)              119
-        FeS + H+ = Fe+2 + HS- 
-        log_k           -3.915
+FeS(ppt) 119
+        FeS + H+ = Fe+2 + HS-
+        log_k -3.915
 
-Chlorite7A          125
-        Mg5Al2Si3O10(OH)8 + 16H+ = 5Mg+2 + 2Al+3 +3H4SiO4 + 6H2O
-        log_k           71.752
+Chlorite7A 125
+        Mg5Al2Si3O10(OH)8 + 16 H+ = 5 Mg+2 + 2 Al+3 + 3 H4SiO4 + 6 H2O
+        log_k 71.752
         delta_h -155.261 kcal
 
-Laumontite          128
-        CaAl2Si4O12:4H2O + 8H2O = Ca+2 + 2Al(OH)4- + 4H4SiO4 
-        log_k           -30.960
-        delta_h 39.610 kcal
+Laumontite 128
+        CaAl2Si4O12:4H2O + 8 H2O = Ca+2 + 2 Al(OH)4- + 4 H4SiO4
+        log_k -30.96
+        delta_h 39.61 kcal
 
-Jarosite(ss)        133
-        (K0.77Na0.03H0.2)Fe3(SO4)2(OH)6 + 5.8H+ = 0.77K+ + 0.03Na+ + 3Fe+3 + 2SO4-2 + 6H2O
-        log_k           -9.83   # WATEQ4F, Alpers and others, 1989
+Jarosite(ss) 133
+        (K0.77Na0.03H0.2)Fe3(SO4)2(OH)6 + 5.8 H+ = 0.77 K+ + 0.03 Na+ + 3 Fe+3 + 2 SO4-2 + 6 H2O
+        log_k -9.83 # WATEQ4F, Alpers and others, 1989
 
 
-Mn2(SO4)3           134
-        Mn2(SO4)3 = 2Mn+3 + 3SO4-2 
-        log_k           -5.711
-        delta_h -39.060 kcal
+Mn2(SO4)3 134
+        Mn2(SO4)3 = 2 Mn+3 + 3 SO4-2
+        log_k -5.711
+        delta_h -39.06 kcal
 
-Al(OH)3(a)          140
-        Al(OH)3 + 3H+ = Al+3 + 3H2O 
-        log_k           10.8
+Al(OH)3(a) 140
+        Al(OH)3 + 3 H+ = Al+3 + 3 H2O
+        log_k 10.8
         delta_h -26.5 kcal
 
-Prehnite            141
-        Ca2Al2Si3O10(OH)2 + 8H2O + 2H+ = 2Ca+2 + 2Al(OH)4- + 3H4SiO4 
-        log_k           -11.695
-        delta_h 10.390 kcal
+Prehnite 141
+        Ca2Al2Si3O10(OH)2 + 8 H2O + 2 H+ = 2 Ca+2 + 2 Al(OH)4- + 3 H4SiO4
+        log_k -11.695
+        delta_h 10.39 kcal
 
-Strontianite        142
-        SrCO3 = Sr+2 + CO3-2 
-        log_k           -9.271
+Strontianite 142
+        SrCO3 = Sr+2 + CO3-2
+        log_k -9.271
         delta_h -0.4 kcal
-        -analytical     155.0305        0.0     -7239.594       -56.58638       0.0
+        -analytical 155.0305 0 -7239.594 -56.58638 0
 
-Celestite           143
-        SrSO4 = Sr+2 + SO4-2 
-        log_k           -6.63
+Celestite 143
+        SrSO4 = Sr+2 + SO4-2
+        log_k -6.63
         delta_h -1.037 kcal
-        -analytical     -14805.9622     -2.4660924      756968.533      5436.3588       -40553604.
+        -analytical -14805.9622 -2.4660924 756968.533 5436.3588 -40553604
 
-Barite              144
-        BaSO4 = Ba+2 + SO4-2 
-        log_k           -9.97
+Barite 144
+        BaSO4 = Ba+2 + SO4-2
+        log_k -9.97
         delta_h 6.35 kcal
-        -analytical     136.035         0.0     -7680.41        -48.595         0.0
+        -analytical 136.035 0 -7680.41 -48.595 0
 
-Witherite           145
-        BaCO3 = Ba+2 + CO3-2 
-        log_k           -8.562
+Witherite 145
+        BaCO3 = Ba+2 + CO3-2
+        log_k -8.562
         delta_h 0.703 kcal
-        -analytical     607.642         0.121098        -20011.25       -236.4948       0.0
+        -analytical 607.642 0.121098 -20011.25 -236.4948 0
 
-Strengite           146
-        FePO4:2H2O = Fe+3 + PO4-3 + 2H2O 
-        log_k           -26.4
-        delta_h -2.030 kcal
+Strengite 146
+        FePO4:2H2O = Fe+3 + PO4-3 + 2 H2O
+        log_k -26.4
+        delta_h -2.03 kcal
 
-Leonhardite         147
-        Ca2Al4Si8O24:7H2O + 17H2O = 2Ca+2 + 4Al(OH)4- + 8H4SiO4 
-        log_k           -69.756
-        delta_h 90.070 kcal
+Leonhardite 147
+        Ca2Al4Si8O24:7H2O + 17 H2O = 2 Ca+2 + 4 Al(OH)4- + 8 H4SiO4
+        log_k -69.756
+        delta_h 90.07 kcal
 
-Nesquehonite        149
-        MgCO3:3H2O = Mg+2 + CO3-2 + 3H2O 
-        log_k           -5.621
+Nesquehonite 149
+        MgCO3:3H2O = Mg+2 + CO3-2 + 3 H2O
+        log_k -5.621
         delta_h -5.789 kcal
 
-Artinite            150
-        MgCO3:Mg(OH)2:3H2O + 2H+ = 2Mg+2 + CO3-2 + 5H2O 
-        log_k           9.6
+Artinite 150
+        MgCO3:Mg(OH)2:3H2O + 2 H+ = 2 Mg+2 + CO3-2 + 5 H2O
+        log_k 9.6
         delta_h -28.742 kcal
 
-Sepiolite(d)        153
-        Mg2Si3O7.5OH:3H2O+0.5H2O+4H+=2Mg+2 +3H4SiO4 
-        log_k           18.66
+Sepiolite(d) 153
+        Mg2Si3O7.5OH:3H2O + 0.5 H2O + 4 H+ = 2 Mg+2 + 3 H4SiO4
+        log_k 18.66
 
-Diaspore            154
-        AlOOH + 3H+ = Al+3 + 2H2O 
-        log_k           6.879
+Diaspore 154
+        AlOOH + 3 H+ = Al+3 + 2 H2O
+        log_k 6.879
         delta_h -24.681 kcal
 
-Wairakite           155
-        CaAl2Si4O12:2H2O + 10H2O = Ca+2 + 2Al(OH)4- + 4H4SiO4 
-        log_k           -26.708
-        delta_h 26.140 kcal
+Wairakite 155
+        CaAl2Si4O12:2H2O + 10 H2O = Ca+2 + 2 Al(OH)4- + 4 H4SiO4
+        log_k -26.708
+        delta_h 26.14 kcal
 
-Fe(OH)2.7Cl.3       181
-        Fe(OH)2.7Cl0.3 + 2.7H+ = Fe+3 + 2.7H2O + 0.3 Cl- 
-        log_k           -3.040
+Fe(OH)2.7Cl.3 181
+        Fe(OH)2.7Cl0.3 + 2.7 H+ = Fe+3 + 2.7 H2O + 0.3 Cl-
+        log_k -3.04
 
-MnSO4               182
-        MnSO4 = Mn+2 + SO4-2 
-        log_k           2.669
-        delta_h -15.480 kcal
+MnSO4 182
+        MnSO4 = Mn+2 + SO4-2
+        log_k 2.669
+        delta_h -15.48 kcal
 
-Pyrolusite          183
-        MnO2 + 4H+ + 2e- = Mn+2 + 2H2O 
-        log_k           41.38
+Pyrolusite 183
+        MnO2 + 4 H+ + 2 e- = Mn+2 + 2 H2O
+        log_k 41.38
         delta_h -65.11 kcal
 
-Birnessite          184
-        MnO2 + 4H+ + 2e- = Mn+2 + 2H2O 
-        log_k           43.601
+Birnessite 184
+        MnO2 + 4 H+ + 2 e- = Mn+2 + 2 H2O
+        log_k 43.601
 
-Nsutite             185
-        MnO2 + 4H+ + 2e- = Mn+2 + 2H2O 
-        log_k           42.564
+Nsutite 185
+        MnO2 + 4 H+ + 2 e- = Mn+2 + 2 H2O
+        log_k 42.564
 
-Bixbyite            186
-        Mn2O3 + 6H+ = 2Mn+3 + 3H2O 
-        log_k           -0.611
+Bixbyite 186
+        Mn2O3 + 6 H+ = 2 Mn+3 + 3 H2O
+        log_k -0.611
         delta_h -15.245 kcal
 
-Hausmannite         187
-        Mn3O4 + 8H+ + 2e- = 3Mn+2 + 4H2O 
-        log_k           61.03
+Hausmannite 187
+        Mn3O4 + 8 H+ + 2 e- = 3 Mn+2 + 4 H2O
+        log_k 61.03
         delta_h -100.64 kcal
 
-Pyrochroite         188
-        Mn(OH)2 + 2H+ = Mn+2 + 2H2O 
-        log_k           15.2
+Pyrochroite 188
+        Mn(OH)2 + 2 H+ = Mn+2 + 2 H2O
+        log_k 15.2
 
-Manganite           189
-        MnOOH + 3H+ + e- = Mn+2 + 2H2O 
-        log_k           25.340
+Manganite 189
+        MnOOH + 3 H+ + e- = Mn+2 + 2 H2O
+        log_k 25.34
 
-Rhodochrosite(d)    190
-        MnCO3 = Mn+2 + CO3-2 
-        log_k           -10.390
+Rhodochrosite(d) 190
+        MnCO3 = Mn+2 + CO3-2
+        log_k -10.39
 
-MnCl2:4H2O          191
-        MnCl2:4H2O = Mn+2 + 2Cl- + 4H2O 
-        log_k           2.710
-        delta_h 17.380 kcal
+MnCl2:4H2O 191
+        MnCl2:4H2O = Mn+2 + 2 Cl- + 4 H2O
+        log_k 2.71
+        delta_h 17.38 kcal
 
-MnS(Green)          192
-        MnS + H+ = Mn+2 + HS- 
-        log_k           3.8
-        delta_h -5.790 kcal
+MnS(Green) 192
+        MnS + H+ = Mn+2 + HS-
+        log_k 3.8
+        delta_h -5.79 kcal
 
-Mn3(PO4)2           193
-        Mn3(PO4)2 = 3Mn+2 + 2PO4-3 
-        log_k           -23.827
-        delta_h 2.120 kcal
+Mn3(PO4)2 193
+        Mn3(PO4)2 = 3 Mn+2 + 2 PO4-3
+        log_k -23.827
+        delta_h 2.12 kcal
 
-MnHPO4              194
-        MnHPO4 = Mn+2 + HPO4-2 
-        log_k           -12.947
+MnHPO4 194
+        MnHPO4 = Mn+2 + HPO4-2
+        log_k -12.947
 
-Jarosite-Na         204
-        NaFe3(SO4)2(OH)6 + 6H+ = Na+ + 3Fe+3 + 2SO4-2 + 6H2O 
-        log_k           -5.280
-        delta_h -36.180 kcal
+Jarosite-Na 204
+        NaFe3(SO4)2(OH)6 + 6 H+ = Na+ + 3 Fe+3 + 2 SO4-2 + 6 H2O
+        log_k -5.28
+        delta_h -36.18 kcal
 
-Jarosite-K          205
-        KFe3(SO4)2(OH)6 + 6H+ = K+ + 3Fe+3 + 2SO4-2 + 6H2O 
-        log_k           -9.21
+Jarosite-K 205
+        KFe3(SO4)2(OH)6 + 6 H+ = K+ + 3 Fe+3 + 2 SO4-2 + 6 H2O
+        log_k -9.21
         delta_h -31.28 kcal
 
-CuMetal             223
-        Cu = Cu+ + e- 
-        log_k           -8.760
-        delta_h 17.130 kcal
+CuMetal 223
+        Cu = Cu+ + e-
+        log_k -8.76
+        delta_h 17.13 kcal
 
-Nantokite           224
-        CuCl = Cu+ + Cl- 
-        log_k           -6.760
-        delta_h 9.980 kcal
+Nantokite 224
+        CuCl = Cu+ + Cl-
+        log_k -6.76
+        delta_h 9.98 kcal
 
-CuF                 225
-        CuF = Cu+ + F- 
-        log_k           7.080
-        delta_h -12.370 kcal
+CuF 225
+        CuF = Cu+ + F-
+        log_k 7.08
+        delta_h -12.37 kcal
 
-Cuprite             226
-        Cu2O + 2H+ = 2Cu+ + H2O 
-        log_k           -1.550
+Cuprite 226
+        Cu2O + 2 H+ = 2 Cu+ + H2O
+        log_k -1.55
         delta_h 6.245 kcal
 
-Chalcocite          227
-        Cu2S + H+ = 2Cu+ + HS- 
-        log_k           -34.619
-        delta_h 49.350 kcal
+Chalcocite 227
+        Cu2S + H+ = 2 Cu+ + HS-
+        log_k -34.619
+        delta_h 49.35 kcal
 
-Cu2SO4              228
-        Cu2SO4 = 2Cu+ + SO4-2 
-        log_k           -1.950
-        delta_h -4.560 kcal
+Cu2SO4 228
+        Cu2SO4 = 2 Cu+ + SO4-2
+        log_k -1.95
+        delta_h -4.56 kcal
 
-CuprousFerrite      229
-        CuFeO2 + 4H+ = Cu+ + Fe+3 + 2H2O 
-        log_k           -8.920
+CuprousFerrite 229
+        CuFeO2 + 4 H+ = Cu+ + Fe+3 + 2 H2O
+        log_k -8.92
         delta_h -3.8 kcal
 
-Melanothallite      230
-        CuCl2 = Cu+2 + 2Cl- 
-        log_k           3.730
-        delta_h -12.320 kcal
+Melanothallite 230
+        CuCl2 = Cu+2 + 2 Cl-
+        log_k 3.73
+        delta_h -12.32 kcal
 
-CuCO3               231
-        CuCO3 = Cu+2 + CO3-2 
-        log_k           -9.630
+CuCO3 231
+        CuCO3 = Cu+2 + CO3-2
+        log_k -9.63
 
-CuF2                232
-        CuF2 = Cu+2 + 2F- 
-        log_k           -0.620
-        delta_h -13.320 kcal
+CuF2 232
+        CuF2 = Cu+2 + 2 F-
+        log_k -0.62
+        delta_h -13.32 kcal
 
-CuF2:2H2O           233
-        CuF2:2H2O = Cu+2 + 2F- + 2H2O 
-        log_k           -4.550
-        delta_h -3.650 kcal
+CuF2:2H2O 233
+        CuF2:2H2O = Cu+2 + 2 F- + 2 H2O
+        log_k -4.55
+        delta_h -3.65 kcal
 
-Cu(OH)2             234
-        Cu(OH)2 + 2H+ = Cu+2 + 2H2O 
-        log_k           8.640
-        delta_h -15.250 kcal
+Cu(OH)2 234
+        Cu(OH)2 + 2 H+ = Cu+2 + 2 H2O
+        log_k 8.64
+        delta_h -15.25 kcal
 
-Malachite           235
-        Cu2(OH)2CO3 + 3H+ = 2Cu+2 + 2H2O + HCO3-
-        log_k           5.150
-        delta_h -19.760 kcal
+Malachite 235
+        Cu2(OH)2CO3 + 3 H+ = 2 Cu+2 + 2 H2O + HCO3-
+        log_k 5.15
+        delta_h -19.76 kcal
 
-Azurite             236
-        Cu3(OH)2(CO3)2 + 4H+ = 3Cu+2 + 2H2O + 2HCO3-
-        log_k           3.750
-        delta_h -30.870 kcal
+Azurite 236
+        Cu3(OH)2(CO3)2 + 4 H+ = 3 Cu+2 + 2 H2O + 2 HCO3-
+        log_k 3.75
+        delta_h -30.87 kcal
 
-Atacamite           237
-        Cu2(OH)3Cl + 3H+ = 2Cu+2 + 3H2O + Cl- 
-        log_k           7.340
-        delta_h -18.690 kcal
+Atacamite 237
+        Cu2(OH)3Cl + 3 H+ = 2 Cu+2 + 3 H2O + Cl-
+        log_k 7.34
+        delta_h -18.69 kcal
 
-Cu2(OH)3NO3         238
-        Cu2(OH)3NO3 + 3H+ = 2Cu+2 + 3H2O + NO3- 
-        log_k           9.240
-        delta_h -17.350 kcal
+Cu2(OH)3NO3 238
+        Cu2(OH)3NO3 + 3 H+ = 2 Cu+2 + 3 H2O + NO3-
+        log_k 9.24
+        delta_h -17.35 kcal
 
-Antlerite           239
-        Cu3(OH)4SO4 + 4H+ = 3Cu+2 + 4H2O + SO4-2 
-        log_k           8.290
+Antlerite 239
+        Cu3(OH)4SO4 + 4 H+ = 3 Cu+2 + 4 H2O + SO4-2
+        log_k 8.29
 
-Brochantite         240
-        Cu4(OH)6SO4 + 6H+ = 4Cu+2 + 6H2O + SO4-2 
-        log_k           15.340
+Brochantite 240
+        Cu4(OH)6SO4 + 6 H+ = 4 Cu+2 + 6 H2O + SO4-2
+        log_k 15.34
 
-Langite             241
-        Cu4(OH)6SO4:H2O + 6H+ = 4Cu+2 + 7H2O + SO4-2 
-        log_k           16.790
-        delta_h -39.610 kcal
+Langite 241
+        Cu4(OH)6SO4:H2O + 6 H+ = 4 Cu+2 + 7 H2O + SO4-2
+        log_k 16.79
+        delta_h -39.61 kcal
 
-Tenorite            242
-        CuO + 2H+ = Cu+2 + H2O 
-        log_k           7.620
-        delta_h -15.240 kcal
+Tenorite 242
+        CuO + 2 H+ = Cu+2 + H2O
+        log_k 7.62
+        delta_h -15.24 kcal
 
-CuOCuSO4            243
-        CuO:CuSO4 + 2H+ = 2Cu+2 + H2O + SO4-2 
-        log_k           11.530
+CuOCuSO4 243
+        CuO:CuSO4 + 2 H+ = 2 Cu+2 + H2O + SO4-2
+        log_k 11.53
         delta_h -35.575 kcal
 
-Cu3(PO4)2           244
-        Cu3(PO4)2 = 3Cu+2 + 2PO4-3 
-        log_k           -36.850
+Cu3(PO4)2 244
+        Cu3(PO4)2 = 3 Cu+2 + 2 PO4-3
+        log_k -36.85
 
-Cu3(PO4)2:3H2O      245
-        Cu3(PO4)2:3H2O = 3Cu+2 + 2PO4-3 + 3H2O 
-        log_k           -35.120
+Cu3(PO4)2:3H2O 245
+        Cu3(PO4)2:3H2O = 3 Cu+2 + 2 PO4-3 + 3 H2O
+        log_k -35.12
 
-Covellite           246
-        CuS + H+ = Cu+2 + HS- 
-        log_k           -22.270
-        delta_h 24.010 kcal
+Covellite 246
+        CuS + H+ = Cu+2 + HS-
+        log_k -22.27
+        delta_h 24.01 kcal
 
-CuSO4               247
-        CuSO4 = Cu+2 + SO4-2 
-        log_k           3.010
-        delta_h -18.140 kcal
+CuSO4 247
+        CuSO4 = Cu+2 + SO4-2
+        log_k 3.01
+        delta_h -18.14 kcal
 
-Chalcanthite        248
-        CuSO4:5H2O = Cu+2 + SO4-2 + 5H2O 
-        log_k           -2.640
-        delta_h 1.440 kcal
+Chalcanthite 248
+        CuSO4:5H2O = Cu+2 + SO4-2 + 5 H2O
+        log_k -2.64
+        delta_h 1.44 kcal
 
-CupricFerrite       249
-        CuFe2O4 + 8H+ = Cu+2 + 2Fe+3 + 4H2O 
-        log_k           5.880
-        delta_h -38.690 kcal
+CupricFerrite 249
+        CuFe2O4 + 8 H+ = Cu+2 + 2 Fe+3 + 4 H2O
+        log_k 5.88
+        delta_h -38.69 kcal
 
-Chalcopyrite        250
-        CuFeS2 + 2H+ = Cu+2 + Fe+2 + 2HS- 
-        log_k           -35.270
-        delta_h 35.480 kcal
+Chalcopyrite 250
+        CuFeS2 + 2 H+ = Cu+2 + Fe+2 + 2 HS-
+        log_k -35.27
+        delta_h 35.48 kcal
 
-ZnMetal             265
-        Zn = Zn+2 + 2e- 
-        log_k           25.757
-        delta_h -36.780 kcal
+ZnMetal 265
+        Zn = Zn+2 + 2 e-
+        log_k 25.757
+        delta_h -36.78 kcal
 
-Zn(BO2)2            266
-        Zn(BO2)2 + 2H2O + 2H+ = Zn+2 + 2H3BO3 
-        log_k           8.290
+Zn(BO2)2 266
+        Zn(BO2)2 + 2 H2O + 2 H+ = Zn+2 + 2 H3BO3
+        log_k 8.29
 
-ZnCl2               267
-        ZnCl2 = Zn+2 + 2Cl- 
-        log_k           7.030
-        delta_h -17.480 kcal
+ZnCl2 267
+        ZnCl2 = Zn+2 + 2 Cl-
+        log_k 7.03
+        delta_h -17.48 kcal
 
-Smithsonite         268
-        ZnCO3 = Zn+2 + CO3-2 
-        log_k           -10.0
+Smithsonite 268
+        ZnCO3 = Zn+2 + CO3-2
+        log_k -10
         delta_h -4.36 kcal
 
-ZnCO3:H2O           269
-        ZnCO3:H2O = Zn+2 + CO3-2 + H2O 
-        log_k           -10.260
+ZnCO3:H2O 269
+        ZnCO3:H2O = Zn+2 + CO3-2 + H2O
+        log_k -10.26
 
-ZnF2                270
-        ZnF2 = Zn+2 + 2F- 
-        log_k           -1.520
-        delta_h -13.080 kcal
+ZnF2 270
+        ZnF2 = Zn+2 + 2 F-
+        log_k -1.52
+        delta_h -13.08 kcal
 
-Zn(OH)2-a          271
-        Zn(OH)2 + 2H+ = Zn+2 + 2H2O 
-        log_k           12.450
+Zn(OH)2-a 271
+        Zn(OH)2 + 2 H+ = Zn+2 + 2 H2O
+        log_k 12.45
 
-Zn(OH)2-c          272
-        Zn(OH)2 + 2H+ = Zn+2 + 2H2O 
-        log_k           12.2
+Zn(OH)2-c 272
+        Zn(OH)2 + 2 H+ = Zn+2 + 2 H2O
+        log_k 12.2
 
-Zn(OH)2-b          273
-        Zn(OH)2 + 2H+ = Zn+2 + 2H2O 
-        log_k           11.750
+Zn(OH)2-b 273
+        Zn(OH)2 + 2 H+ = Zn+2 + 2 H2O
+        log_k 11.75
 
-Zn(OH)2-g          274
-        Zn(OH)2 + 2H+ = Zn+2 + 2H2O 
-        log_k           11.710
+Zn(OH)2-g 274
+        Zn(OH)2 + 2 H+ = Zn+2 + 2 H2O
+        log_k 11.71
 
-Zn(OH)2-e          275
-        Zn(OH)2 + 2H+ = Zn+2 + 2H2O 
-        log_k           11.5
+Zn(OH)2-e 275
+        Zn(OH)2 + 2 H+ = Zn+2 + 2 H2O
+        log_k 11.5
 
-Zn2(OH)3Cl          276
-        Zn2(OH)3Cl + 3H+= 2Zn+2 + 3H2O + Cl- 
-        log_k           15.2
+Zn2(OH)3Cl 276
+        Zn2(OH)3Cl + 3 H+ = 2 Zn+2 + 3 H2O + Cl-
+        log_k 15.2
 
-Zn5(OH)8Cl2         277
-        Zn5(OH)8Cl2 + 8H+ = 5Zn+2 + 8H2O + 2Cl- 
-        log_k           38.5
+Zn5(OH)8Cl2 277
+        Zn5(OH)8Cl2 + 8 H+ = 5 Zn+2 + 8 H2O + 2 Cl-
+        log_k 38.5
 
-Zn2(OH)2SO4         278
-        Zn2(OH)2SO4 + 2H+ = 2Zn+2 + 2H2O + SO4-2 
-        log_k           7.5
+Zn2(OH)2SO4 278
+        Zn2(OH)2SO4 + 2 H+ = 2 Zn+2 + 2 H2O + SO4-2
+        log_k 7.5
 
-Zn4(OH)6SO4         279
-        Zn4(OH)6SO4 + 6H+ = 4Zn+2 + 6H2O + SO4-2 
-        log_k           28.4
+Zn4(OH)6SO4 279
+        Zn4(OH)6SO4 + 6 H+ = 4 Zn+2 + 6 H2O + SO4-2
+        log_k 28.4
 
-Zn(NO3)2:6H2O       280
-        Zn(NO3)2:6H2O = Zn+2 + 2NO3- + 6H2O 
-        log_k           3.440
-        delta_h 5.510 kcal
+Zn(NO3)2:6H2O 280
+        Zn(NO3)2:6H2O = Zn+2 + 2 NO3- + 6 H2O
+        log_k 3.44
+        delta_h 5.51 kcal
 
-ZnO(a)              281
-        ZnO + 2H+ = Zn+2 + H2O 
-        log_k           11.310
+ZnO(a) 281
+        ZnO + 2 H+ = Zn+2 + H2O
+        log_k 11.31
 
-Zincite(c)          282
-        ZnO + 2H+ = Zn+2 + H2O 
-        log_k           11.140
-        delta_h -21.860 kcal
+Zincite(c) 282
+        ZnO + 2 H+ = Zn+2 + H2O
+        log_k 11.14
+        delta_h -21.86 kcal
 
-Zn3O(SO4)2          283
-        ZnO:2ZnSO4 + 2H+ = 3Zn+2 + 2SO4-2 + H2O 
-        log_k           19.020
-        delta_h -62.0 kcal
+Zn3O(SO4)2 283
+        ZnO:2ZnSO4 + 2 H+ = 3 Zn+2 + 2 SO4-2 + H2O
+        log_k 19.02
+        delta_h -62 kcal
 
-Zn3(PO4)2:4w        284
-        Zn3(PO4)2:4H2O = 3Zn+2 + 2PO4-3 + 4H2O 
-        log_k           -32.040
+Zn3(PO4)2:4w 284
+        Zn3(PO4)2:4H2O = 3 Zn+2 + 2 PO4-3 + 4 H2O
+        log_k -32.04
 
-ZnS(a)              285
-        ZnS + H+ = Zn+2 + HS- 
-        log_k           -9.052
-        delta_h 3.670 kcal
+ZnS(a) 285
+        ZnS + H+ = Zn+2 + HS-
+        log_k -9.052
+        delta_h 3.67 kcal
 
-Sphalerite          286
-        ZnS + H+ = Zn+2 + HS- 
-        log_k           -11.618
+Sphalerite 286
+        ZnS + H+ = Zn+2 + HS-
+        log_k -11.618
         delta_h 8.25 kcal
 
-Wurtzite            287
-        ZnS + H+ = Zn+2 + HS- 
-        log_k           -9.682
-        delta_h 5.060 kcal
+Wurtzite 287
+        ZnS + H+ = Zn+2 + HS-
+        log_k -9.682
+        delta_h 5.06 kcal
 
-ZnSiO3              288
-        ZnSiO3 + 2H+ + H2O = Zn+2 + H4SiO4 
-        log_k           2.930
-        delta_h -18.270 kcal
+ZnSiO3 288
+        ZnSiO3 + 2 H+ + H2O = Zn+2 + H4SiO4
+        log_k 2.93
+        delta_h -18.27 kcal
 
-Willemite           289
-        Zn2SiO4 + 4H+ = 2Zn+2 + H4SiO4 
-        log_k           15.33
+Willemite 289
+        Zn2SiO4 + 4 H+ = 2 Zn+2 + H4SiO4
+        log_k 15.33
         delta_h -33.37 kcal
 
-Zincosite           290
-        ZnSO4 = Zn+2 + SO4-2 
-        log_k           3.010
+Zincosite 290
+        ZnSO4 = Zn+2 + SO4-2
+        log_k 3.01
         delta_h -19.2 kcal
 
-ZnSO4:H2O           291
-        ZnSO4:H2O = Zn+2 + SO4-2 + H2O 
-        log_k           -0.570
-        delta_h -10.640 kcal
+ZnSO4:H2O 291
+        ZnSO4:H2O = Zn+2 + SO4-2 + H2O
+        log_k -0.57
+        delta_h -10.64 kcal
 
-Bianchite           292
-        ZnSO4:6H2O = Zn+2 + SO4-2 + 6H2O 
-        log_k           -1.765
-        delta_h -0.160 kcal
+Bianchite 292
+        ZnSO4:6H2O = Zn+2 + SO4-2 + 6 H2O
+        log_k -1.765
+        delta_h -0.16 kcal
 
-Goslarite           293
-        ZnSO4:7H2O = Zn+2 + SO4-2 + 7H2O 
-        log_k           -1.960
+Goslarite 293
+        ZnSO4:7H2O = Zn+2 + SO4-2 + 7 H2O
+        log_k -1.96
         delta_h 3.3 kcal
 
-CdMetal             312
-        Cd = Cd+2 + 2e- 
-        log_k           13.490
-        delta_h -18.0 kcal
+CdMetal 312
+        Cd = Cd+2 + 2 e-
+        log_k 13.49
+        delta_h -18 kcal
 
-Cd(gamma)           313
-        Cd = Cd+2 + 2e- 
-        log_k           13.590
-        delta_h -18.140 kcal
+Cd(gamma) 313
+        Cd = Cd+2 + 2 e-
+        log_k 13.59
+        delta_h -18.14 kcal
 
-Cd(BO2)2            314
-        Cd(BO2)2 + 2H2O + 2H+ = Cd+2 + 2H3BO3 
-        log_k           9.840
+Cd(BO2)2 314
+        Cd(BO2)2 + 2 H2O + 2 H+ = Cd+2 + 2 H3BO3
+        log_k 9.84
 
-Otavite             315
-        CdCO3 = Cd+2 + CO3-2 
-        log_k           -12.1
+Otavite 315
+        CdCO3 = Cd+2 + CO3-2
+        log_k -12.1
         delta_h -0.019 kcal
 
-CdCl2               316
-        CdCl2 = Cd+2 + 2Cl- 
-        log_k           -0.68
+CdCl2 316
+        CdCl2 = Cd+2 + 2 Cl-
+        log_k -0.68
         delta_h -4.47 kcal
 
-CdCl2:H2O           317
-        CdCl2:H2O = Cd+2 + 2Cl- + H2O 
-        log_k           -1.71
+CdCl2:H2O 317
+        CdCl2:H2O = Cd+2 + 2 Cl- + H2O
+        log_k -1.71
         delta_h -1.82 kcal
 
-CdCl2:2.5H2O        318
-        CdCl2:2.5H2O = Cd+2 + 2Cl- + 2.5H2O 
-        log_k           -1.940
-        delta_h 1.710 kcal
+CdCl2:2.5H2O 318
+        CdCl2:2.5H2O = Cd+2 + 2 Cl- + 2.5 H2O
+        log_k -1.94
+        delta_h 1.71 kcal
 
-CdF2                319
-        CdF2 = Cd+2 + 2F- 
-        log_k           -2.980
-        delta_h -9.720 kcal
+CdF2 319
+        CdF2 = Cd+2 + 2 F-
+        log_k -2.98
+        delta_h -9.72 kcal
 
-Cd(OH)2(a)          320
-        Cd(OH)2 + 2H+ = Cd+2 + 2H2O 
-        log_k           13.730
-        delta_h -20.770 kcal
+Cd(OH)2(a) 320
+        Cd(OH)2 + 2 H+ = Cd+2 + 2 H2O
+        log_k 13.73
+        delta_h -20.77 kcal
 
-Cd(OH)2             321
-        Cd(OH)2 + 2H+ = Cd+2 + 2H2O 
-        log_k           13.65
+Cd(OH)2 321
+        Cd(OH)2 + 2 H+ = Cd+2 + 2 H2O
+        log_k 13.65
 
-CdOHCl              322
-        CdOHCl + H+ = Cd+2 + H2O + Cl- 
-        log_k           3.520
+CdOHCl 322
+        CdOHCl + H+ = Cd+2 + H2O + Cl-
+        log_k 3.52
         delta_h -7.407 kcal
 
-Cd3(OH)4SO4         323
-        Cd3(OH)4SO4 + 4H+ = 3Cd+2 + 4H2O + SO4-2 
-        log_k           22.560
+Cd3(OH)4SO4 323
+        Cd3(OH)4SO4 + 4 H+ = 3 Cd+2 + 4 H2O + SO4-2
+        log_k 22.56
 
-Cd3(OH)2(SO4)2      324
-        Cd3(OH)2(SO4)2 + 2H+ = 3Cd+2 + 2H2O + 2SO4-2 
-        log_k           6.710
+Cd3(OH)2(SO4)2 324
+        Cd3(OH)2(SO4)2 + 2 H+ = 3 Cd+2 + 2 H2O + 2 SO4-2
+        log_k 6.71
 
-Cd4(OH)6SO4         325
-        Cd4(OH)6SO4 + 6H+ = 4Cd+2 + 6H2O + SO4-2 
-        log_k           28.4
+Cd4(OH)6SO4 325
+        Cd4(OH)6SO4 + 6 H+ = 4 Cd+2 + 6 H2O + SO4-2
+        log_k 28.4
 
-Monteponite         326
-        CdO + 2H+ = Cd+2 + H2O 
-        log_k           13.770
-        delta_h -24.760 kcal
+Monteponite 326
+        CdO + 2 H+ = Cd+2 + H2O
+        log_k 13.77
+        delta_h -24.76 kcal
 
-Cd3(PO4)2           327
-        Cd3(PO4)2 = 3Cd+2 + 2PO4-3 
-        log_k           -32.6
+Cd3(PO4)2 327
+        Cd3(PO4)2 = 3 Cd+2 + 2 PO4-3
+        log_k -32.6
 
-CdSiO3              328
-        CdSiO3 + H2O + 2H+ = Cd+2 + H4SiO4 
-        log_k           9.06
+CdSiO3 328
+        CdSiO3 + H2O + 2 H+ = Cd+2 + H4SiO4
+        log_k 9.06
         delta_h -16.63 kcal
 
-CdSO4               329
-        CdSO4 = Cd+2 + SO4-2 
-        log_k           -0.1
+CdSO4 329
+        CdSO4 = Cd+2 + SO4-2
+        log_k -0.1
         delta_h -14.74 kcal
 
-CdSO4:H2O           330
-        CdSO4:H2O = Cd+2 + SO4-2 + H2O 
-        log_k           -1.657
-        delta_h -7.520 kcal
+CdSO4:H2O 330
+        CdSO4:H2O = Cd+2 + SO4-2 + H2O
+        log_k -1.657
+        delta_h -7.52 kcal
 
-CdSO4:2.7H2O        331
-        CdSO4:2.67H2O = Cd+2 + SO4-2 + 2.67H2O 
-        log_k           -1.873
+CdSO4:2.7H2O 331
+        CdSO4:2.67H2O = Cd+2 + SO4-2 + 2.67 H2O
+        log_k -1.873
         delta_h -4.3 kcal
 
-Greenockite         332
-        CdS + H+ = Cd+2 + HS- 
-        log_k           -15.930
-        delta_h 16.360 kcal
+Greenockite 332
+        CdS + H+ = Cd+2 + HS-
+        log_k -15.93
+        delta_h 16.36 kcal
 
-JarositeH           337
-        (H3O)Fe3(SO4)2(OH)6 + 5H+ = 3Fe+3 + 2SO4-2 + 7H2O 
-        log_k           -5.390
-        delta_h -55.150 kcal
+JarositeH 337
+        (H3O)Fe3(SO4)2(OH)6 + 5 H+ = 3 Fe+3 + 2 SO4-2 + 7 H2O
+        log_k -5.39
+        delta_h -55.15 kcal
 
-AlumK               338
-        KAl(SO4)2:12H2O = K+ + Al+3 + 2SO4-2 + 12H2O 
-        log_k           -5.170
-        delta_h 7.220 kcal
+AlumK 338
+        KAl(SO4)2:12H2O = K+ + Al+3 + 2 SO4-2 + 12 H2O
+        log_k -5.17
+        delta_h 7.22 kcal
 
-Melanterite         339
-        FeSO4:7H2O = Fe+2 + SO4-2 + 7H2O 
-        log_k           -2.209
+Melanterite 339
+        FeSO4:7H2O = Fe+2 + SO4-2 + 7 H2O
+        log_k -2.209
         delta_h 4.91 kcal
-        -analytical     1.447   -0.004153       0.0     0.0     -214949.0
+        -analytical 1.447 -0.004153 0 0 -214949
 
-Epsomite            340
-        MgSO4:7H2O = Mg+2 + SO4-2 + 7H2O 
-        log_k           -2.140
-        delta_h 2.820 kcal
+Epsomite 340
+        MgSO4:7H2O = Mg+2 + SO4-2 + 7 H2O
+        log_k -2.14
+        delta_h 2.82 kcal
 
-PbMetal             360
-        Pb = Pb+2 + 2e- 
-        log_k           4.270
+PbMetal 360
+        Pb = Pb+2 + 2 e-
+        log_k 4.27
         delta_h 0.4 kcal
 
-Pb(BO2)2            361
-        Pb(BO2)2 + 2H2O + 2H+ = Pb+2 + 2H3BO3 
-        log_k           7.610
+Pb(BO2)2 361
+        Pb(BO2)2 + 2 H2O + 2 H+ = Pb+2 + 2 H3BO3
+        log_k 7.61
         delta_h -5.8 kcal
 
-Cotunnite           362
-        PbCl2 = Pb+2 + 2Cl- 
-        log_k           -4.770
+Cotunnite 362
+        PbCl2 = Pb+2 + 2 Cl-
+        log_k -4.77
         delta_h 5.6 kcal
 
-Matlockite          363
-        PbClF = Pb+2 + Cl- + F- 
-        log_k           -9.430
-        delta_h 7.950 kcal
+Matlockite 363
+        PbClF = Pb+2 + Cl- + F-
+        log_k -9.43
+        delta_h 7.95 kcal
 
-Phosgenite          364
-        PbCl2:PbCO3 = 2Pb+2 + 2Cl- + CO3-2 
-        log_k           -19.810
+Phosgenite 364
+        PbCl2:PbCO3 = 2 Pb+2 + 2 Cl- + CO3-2
+        log_k -19.81
 
-Cerussite           365
-        PbCO3 = Pb+2 + CO3-2 
-        log_k           -13.13
+Cerussite 365
+        PbCO3 = Pb+2 + CO3-2
+        log_k -13.13
         delta_h 4.86 kcal
 
-PbF2                366
-        PbF2 = Pb+2 + 2F- 
-        log_k           -7.440
+PbF2 366
+        PbF2 = Pb+2 + 2 F-
+        log_k -7.44
         delta_h -0.7 kcal
 
-Massicot            367
-        PbO + 2H+ = Pb+2 + H2O 
-        log_k           12.910
-        delta_h -16.780 kcal
+Massicot 367
+        PbO + 2 H+ = Pb+2 + H2O
+        log_k 12.91
+        delta_h -16.78 kcal
 
-Litharge            368
-        PbO + 2H+ = Pb+2 + H2O 
-        log_k           12.720
-        delta_h -16.380 kcal
+Litharge 368
+        PbO + 2 H+ = Pb+2 + H2O
+        log_k 12.72
+        delta_h -16.38 kcal
 
-PbO:0.3H2O          369
-        PbO:0.33H2O + 2H+ = Pb+2 + 1.33H2O 
-        log_k           12.980
+PbO:0.3H2O 369
+        PbO:0.33H2O + 2 H+ = Pb+2 + 1.33 H2O
+        log_k 12.98
 
-Pb2OCO3             370
-        PbO:PbCO3 + 2H+ = 2Pb+2 + CO3-2 + H2O 
-        log_k           -0.5
-        delta_h -11.460 kcal
+Pb2OCO3 370
+        PbO:PbCO3 + 2 H+ = 2 Pb+2 + CO3-2 + H2O
+        log_k -0.5
+        delta_h -11.46 kcal
 
-Larnakite           371
-        PbO:PbSO4 + 2H+ = 2Pb+2 + SO4-2 + H2O 
-        log_k           -0.280
-        delta_h -6.440 kcal
+Larnakite 371
+        PbO:PbSO4 + 2 H+ = 2 Pb+2 + SO4-2 + H2O
+        log_k -0.28
+        delta_h -6.44 kcal
 
-Pb3O2SO4            372
-        PbSO4:2PbO + 4H+ = 3Pb+2 + SO4-2 + 2H2O 
-        log_k           10.4
-        delta_h -20.750 kcal
+Pb3O2SO4 372
+        PbSO4:2PbO + 4 H+ = 3 Pb+2 + SO4-2 + 2 H2O
+        log_k 10.4
+        delta_h -20.75 kcal
 
-Pb4O3SO4            373
-        PbSO4:3PbO + 6H+ = 4Pb+2 + SO4-2 + 3H2O 
-        log_k           22.1
-        delta_h -35.070 kcal
+Pb4O3SO4 373
+        PbSO4:3PbO + 6 H+ = 4 Pb+2 + SO4-2 + 3 H2O
+        log_k 22.1
+        delta_h -35.07 kcal
 
-PbHPO4              374
-        PbHPO4 = Pb+2 + HPO4-2 
-        log_k           -11.460
-        delta_h 7.040 kcal
+PbHPO4 374
+        PbHPO4 = Pb+2 + HPO4-2
+        log_k -11.46
+        delta_h 7.04 kcal
 
-Pb3(PO4)2           375
-        Pb3(PO4)2 + 2H+ = 3Pb+2 + 2HPO4-2 
-        log_k           -19.670
-        delta_h -1.670 kcal
+Pb3(PO4)2 375
+        Pb3(PO4)2 + 2 H+ = 3 Pb+2 + 2 HPO4-2
+        log_k -19.67
+        delta_h -1.67 kcal
 
-Clpyromorphite      376
-        Pb5(PO4)3Cl = 5Pb+2 + 3PO4-3 + Cl- 
-        log_k           -84.430
+Clpyromorphite 376
+        Pb5(PO4)3Cl = 5 Pb+2 + 3 PO4-3 + Cl-
+        log_k -84.43
 
-Hxypyromorphite     377
-        Pb5(PO4)3OH + H+ = 5Pb+2 + 3PO4-3 + H2O 
-        log_k           -62.790
+Hxypyromorphite 377
+        Pb5(PO4)3OH + H+ = 5 Pb+2 + 3 PO4-3 + H2O
+        log_k -62.79
 
-Pb3O2CO3            378
-        PbCO3:2PbO + 4H+ = 3Pb+2 + CO3-2 + 2H2O 
-        log_k           11.020
-        delta_h -26.430 kcal
+Pb3O2CO3 378
+        PbCO3:2PbO + 4 H+ = 3 Pb+2 + CO3-2 + 2 H2O
+        log_k 11.02
+        delta_h -26.43 kcal
 
-Plumbogummite       379
-        PbAl3(PO4)2(OH)5:H2O + 5H+ = Pb+2 + 3Al+3 + 2PO4-3 + 6H2O 
-        log_k           -32.790
+Plumbogummite 379
+        PbAl3(PO4)2(OH)5:H2O + 5 H+ = Pb+2 + 3 Al+3 + 2 PO4-3 + 6 H2O
+        log_k -32.79
 
-Hinsdalite          380
-        PbAl3PO4SO4(OH)6 + 6H+ = Pb+2 + 3Al+3 + PO4-3 + SO4-2 + 6H2O 
-        log_k           -2.5
+Hinsdalite 380
+        PbAl3PO4SO4(OH)6 + 6 H+ = Pb+2 + 3 Al+3 + PO4-3 + SO4-2 + 6 H2O
+        log_k -2.5
 
-Tsumebite           381
-        Pb2CuPO4(OH)3:3H2O + 3H+ = 2Pb+2 + Cu+2 + PO4-3 + 6H2O 
-        log_k           -9.790
+Tsumebite 381
+        Pb2CuPO4(OH)3:3H2O + 3 H+ = 2 Pb+2 + Cu+2 + PO4-3 + 6 H2O
+        log_k -9.79
 
-PbSiO3              382
-        PbSiO3 + H2O + 2H+ = Pb+2 + H4SiO4 
-        log_k           7.320
-        delta_h -9.260 kcal
+PbSiO3 382
+        PbSiO3 + H2O + 2 H+ = Pb+2 + H4SiO4
+        log_k 7.32
+        delta_h -9.26 kcal
 
-Pb2SiO4             383
-        Pb2SiO4 + 4H+ = 2Pb+2 + H4SiO4 
-        log_k           19.760
-        delta_h -26.0 kcal
+Pb2SiO4 383
+        Pb2SiO4 + 4 H+ = 2 Pb+2 + H4SiO4
+        log_k 19.76
+        delta_h -26 kcal
 
-Anglesite           384
-        PbSO4 = Pb+2 + SO4-2 
-        log_k           -7.79
+Anglesite 384
+        PbSO4 = Pb+2 + SO4-2
+        log_k -7.79
         delta_h 2.15 kcal
 
-Galena              385
-        PbS + H+ = Pb+2 + HS- 
-        log_k           -12.780
+Galena 385
+        PbS + H+ = Pb+2 + HS-
+        log_k -12.78
         delta_h 19.4 kcal
 
-Plattnerite         386
-        PbO2 + 4H+ + 2e- = Pb+2 + 2H2O 
-        log_k           49.3
-        delta_h -70.730 kcal
+Plattnerite 386
+        PbO2 + 4 H+ + 2 e- = Pb+2 + 2 H2O
+        log_k 49.3
+        delta_h -70.73 kcal
 
-Pb2O3               387
-        Pb2O3 + 6H+ + 2e- = 2Pb+2 + 3H2O 
-        log_k           61.040
+Pb2O3 387
+        Pb2O3 + 6 H+ + 2 e- = 2 Pb+2 + 3 H2O
+        log_k 61.04
 
-Minium              388
-        Pb3O4 + 8H+ + 2e- = 3Pb+2 + 4H2O 
-        log_k           73.690
-        delta_h -102.760 kcal
+Minium 388
+        Pb3O4 + 8 H+ + 2 e- = 3 Pb+2 + 4 H2O
+        log_k 73.69
+        delta_h -102.76 kcal
 
-Pb(OH)2             389
-        Pb(OH)2 + 2H+ = Pb+2 + 2H2O 
-        log_k           8.15
+Pb(OH)2 389
+        Pb(OH)2 + 2 H+ = Pb+2 + 2 H2O
+        log_k 8.15
         delta_h -13.99 kcal
 
-Laurionite          390
-        PbOHCl + H+ = Pb+2 + Cl- + H2O 
-        log_k           0.623
+Laurionite 390
+        PbOHCl + H+ = Pb+2 + Cl- + H2O
+        log_k 0.623
 
-Pb2(OH)3Cl          391
-        Pb2(OH)3Cl + 3H+ = 2Pb+2 + 3H2O + Cl- 
-        log_k           8.793
+Pb2(OH)3Cl 391
+        Pb2(OH)3Cl + 3 H+ = 2 Pb+2 + 3 H2O + Cl-
+        log_k 8.793
 
-Hydrocerussite      392
-        Pb(OH)2:2PbCO3 + 2H+ = 3Pb+2 + 2CO3-2 + 2H2O 
-        log_k           -17.460
+Hydrocerussite 392
+        Pb(OH)2:2PbCO3 + 2 H+ = 3 Pb+2 + 2 CO3-2 + 2 H2O
+        log_k -17.46
 
-Pb2O(OH)2           393
-        PbO:Pb(OH)2 + 4H+ = 2Pb+2 + 3H2O 
-        log_k           26.2
+Pb2O(OH)2 393
+        PbO:Pb(OH)2 + 4 H+ = 2 Pb+2 + 3 H2O
+        log_k 26.2
 
-Pb4(OH)6SO4         394
-        Pb4(OH)6SO4 + 6H+ = 4Pb+2 + SO4-2 + 6H2O 
-        log_k           21.1
+Pb4(OH)6SO4 394
+        Pb4(OH)6SO4 + 6 H+ = 4 Pb+2 + SO4-2 + 6 H2O
+        log_k 21.1
 
-SiO2(a)             395
-        SiO2 + 2H2O = H4SiO4 
-        log_k           -2.71
+SiO2(a) 395
+        SiO2 + 2 H2O = H4SiO4
+        log_k -2.71
         delta_h 3.34 kcal
-        -analytical     -0.26   0.0     -731.0  0.0     0.0
+        -analytical -0.26 0 -731 0 0
 
-FCO3Apatite         396
-        Ca9.316Na0.36Mg0.144(PO4)4.8(CO3)1.2F2.48 = 9.316Ca+2 + 0.36Na+ + 0.144Mg+2 + 4.8PO4-3 + 1.2CO3-2 + 2.48F-
-        log_k           -114.4
-        delta_h 39.390 kcal
+FCO3Apatite 396
+        Ca9.316Na0.36Mg0.144(PO4)4.8(CO3)1.2F2.48 = 9.316 Ca+2 + 0.36 Na+ + 0.144 Mg+2 + 4.8 PO4-3 + 1.2 CO3-2 + 2.48 F-
+        log_k -114.4
+        delta_h 39.39 kcal
 
-BaF2                398
-        BaF2 = Ba+2 + 2F- 
-        log_k           -5.760
-        delta_h 1.0 kcal
+BaF2 398
+        BaF2 = Ba+2 + 2 F-
+        log_k -5.76
+        delta_h 1 kcal
 
-SrF2                399
-        SrF2 = Sr+2 + 2F- 
-        log_k           -8.540
-        delta_h 1.250 kcal
+SrF2 399
+        SrF2 = Sr+2 + 2 F-
+        log_k -8.54
+        delta_h 1.25 kcal
 
-Dolomite            401
-        CaMg(CO3)2 = Ca+2 + Mg+2 + 2CO3-2 
-        log_k           -17.09
+Dolomite 401
+        CaMg(CO3)2 = Ca+2 + Mg+2 + 2 CO3-2
+        log_k -17.09
         delta_h -9.436 kcal
 
-Sulfur              402
-        S + 2e- = S-2 
-        log_k           -15.026
+Sulfur 402
+        S + 2 e- = S-2
+        log_k -15.026
         delta_h 7.9 kcal
 
-NiCO3               410
-        NiCO3 = Ni+2 + CO3-2 
-        log_k           -6.840
-        delta_h -9.940 kcal
+NiCO3 410
+        NiCO3 = Ni+2 + CO3-2
+        log_k -6.84
+        delta_h -9.94 kcal
 
-Ni(OH)2             411
-        Ni(OH)2 + 2H+ = Ni+2 + 2H2O 
-        log_k           10.8
-        delta_h 30.450 kcal
+Ni(OH)2 411
+        Ni(OH)2 + 2 H+ = Ni+2 + 2 H2O
+        log_k 10.8
+        delta_h 30.45 kcal
 
-Ni4(OH)6SO4         412
-        Ni4(OH)6SO4 + 6H+ = 4Ni+2 + SO4-2 + 6H2O 
-        log_k           32.0
+Ni4(OH)6SO4 412
+        Ni4(OH)6SO4 + 6 H+ = 4 Ni+2 + SO4-2 + 6 H2O
+        log_k 32
 
-Bunsenite           413
-        NiO + 2H+ = Ni+2 + H2O 
-        log_k           12.450
-        delta_h -23.920 kcal
+Bunsenite 413
+        NiO + 2 H+ = Ni+2 + H2O
+        log_k 12.45
+        delta_h -23.92 kcal
 
-Ni3(PO4)2           414
-        Ni3(PO4)2 = 3Ni+2 + 2PO4-3 
-        log_k           -31.3
+Ni3(PO4)2 414
+        Ni3(PO4)2 = 3 Ni+2 + 2 PO4-3
+        log_k -31.3
 
-Millerite           415
-        NiS + H+ = Ni+2 + HS- 
-        log_k           -8.042
+Millerite 415
+        NiS + H+ = Ni+2 + HS-
+        log_k -8.042
         delta_h 2.5 kcal
 
-Retgersite          416
-        NiSO4:6H2O = Ni+2 + SO4-2 + 6H2O 
-        log_k           -2.040
+Retgersite 416
+        NiSO4:6H2O = Ni+2 + SO4-2 + 6 H2O
+        log_k -2.04
         delta_h 1.1 kcal
 
-Morenosite          417
-        NiSO4:7H2O = Ni+2 + SO4-2 + 7H2O 
-        log_k           -2.360
-        delta_h 2.940 kcal
+Morenosite 417
+        NiSO4:7H2O = Ni+2 + SO4-2 + 7 H2O
+        log_k -2.36
+        delta_h 2.94 kcal
 
-Ni2SiO4             418
-        Ni2SiO4 + 4H+ = 2Ni+2 + H4SiO4 
-        log_k           14.540
-        delta_h -33.360 kcal
+Ni2SiO4 418
+        Ni2SiO4 + 4 H+ = 2 Ni+2 + H4SiO4
+        log_k 14.54
+        delta_h -33.36 kcal
 
-Fe3(OH)8            419
-        Fe3(OH)8 + 8H+ = 2Fe+3 + Fe+2 + 8H2O 
-        log_k           20.222
+Fe3(OH)8 419
+        Fe3(OH)8 + 8 H+ = 2 Fe+3 + Fe+2 + 8 H2O
+        log_k 20.222
 
-Dioptase            420
-        CuSiO3:H2O + 2H+ = Cu+2 + H4SiO4 
-        log_k           6.5
-        delta_h -8.960 kcal
+Dioptase 420
+        CuSiO3:H2O + 2 H+ = Cu+2 + H4SiO4
+        log_k 6.5
+        delta_h -8.96 kcal
 
-AgMetal             437
-        Ag = Ag+ + e- 
-        log_k           -13.510
+AgMetal 437
+        Ag = Ag+ + e-
+        log_k -13.51
         delta_h 25.234 kcal
 
-Bromyrite           438
-        AgBr = Ag+ + Br- 
-        log_k           -12.270
-        delta_h 20.170 kcal
+Bromyrite 438
+        AgBr = Ag+ + Br-
+        log_k -12.27
+        delta_h 20.17 kcal
 
-Cerargyrite         439
-        AgCl = Ag+ + Cl- 
-        log_k           -9.750
+Cerargyrite 439
+        AgCl = Ag+ + Cl-
+        log_k -9.75
         delta_h 15.652 kcal
 
-Ag2CO3              440
-        Ag2CO3 = 2Ag+ + CO3-2 
-        log_k           -11.070
-        delta_h 9.530 kcal
+Ag2CO3 440
+        Ag2CO3 = 2 Ag+ + CO3-2
+        log_k -11.07
+        delta_h 9.53 kcal
 
-AgF:4H2O            441
-        AgF:4H2O = Ag+ + F- + 4H2O 
-        log_k           0.550
-        delta_h 4.270 kcal
+AgF:4H2O 441
+        AgF:4H2O = Ag+ + F- + 4 H2O
+        log_k 0.55
+        delta_h 4.27 kcal
 
-Iodyrite            442
-        AgI = Ag+ + I- 
-        log_k           -16.070
-        delta_h 26.820 kcal
+Iodyrite 442
+        AgI = Ag+ + I-
+        log_k -16.07
+        delta_h 26.82 kcal
 
-Ag2O                443
-        Ag2O + 2H+ = 2Ag+ + H2O 
-        log_k           12.580
-        delta_h -10.430 kcal
+Ag2O 443
+        Ag2O + 2 H+ = 2 Ag+ + H2O
+        log_k 12.58
+        delta_h -10.43 kcal
 
-Ag3PO4              444
-        Ag3PO4 = 3Ag+ + PO4-3 
-        log_k           -17.550
+Ag3PO4 444
+        Ag3PO4 = 3 Ag+ + PO4-3
+        log_k -17.55
 
-Acanthite           445
-        Ag2S + H+ = 2Ag+ + HS- 
-        log_k           -36.050
+Acanthite 445
+        Ag2S + H+ = 2 Ag+ + HS-
+        log_k -36.05
         delta_h 53.3 kcal
 
-Ag2SO4              446
-        Ag2SO4 = 2Ag+ + SO4-2 
-        log_k           -4.920
-        delta_h 4.250 kcal
+Ag2SO4 446
+        Ag2SO4 = 2 Ag+ + SO4-2
+        log_k -4.92
+        delta_h 4.25 kcal
 
-CuBr                459
-        CuBr = Cu+ + Br- 
-        log_k           -8.210
-        delta_h 13.080 kcal
+CuBr 459
+        CuBr = Cu+ + Br-
+        log_k -8.21
+        delta_h 13.08 kcal
 
-CuI                 460
-        CuI = Cu+ + I- 
-        log_k           -11.890
-        delta_h 20.140 kcal
+CuI 460
+        CuI = Cu+ + I-
+        log_k -11.89
+        delta_h 20.14 kcal
 
-ZnBr2:2H2O          461
-        ZnBr2:2H2O = Zn+2 + 2Br- + 2H2O 
-        log_k           5.210
-        delta_h -7.510 kcal
+ZnBr2:2H2O 461
+        ZnBr2:2H2O = Zn+2 + 2 Br- + 2 H2O
+        log_k 5.21
+        delta_h -7.51 kcal
 
-ZnI2                462
-        ZnI2 = Zn+2 + 2I- 
-        log_k           7.230
-        delta_h -13.440 kcal
+ZnI2 462
+        ZnI2 = Zn+2 + 2 I-
+        log_k 7.23
+        delta_h -13.44 kcal
 
-CdBr2:4H2O          463
-        CdBr2:4H2O = Cd+2 + 2Br- + 4H2O 
-        log_k           -2.420
-        delta_h 7.230 kcal
+CdBr2:4H2O 463
+        CdBr2:4H2O = Cd+2 + 2 Br- + 4 H2O
+        log_k -2.42
+        delta_h 7.23 kcal
 
-CdI2                464
-        CdI2 = Cd+2 + 2I- 
-        log_k           -3.610
-        delta_h 4.080 kcal
+CdI2 464
+        CdI2 = Cd+2 + 2 I-
+        log_k -3.61
+        delta_h 4.08 kcal
 
-PbBr2               465
-        PbBr2 = Pb+2 + 2Br- 
-        log_k           -5.180
+PbBr2 465
+        PbBr2 = Pb+2 + 2 Br-
+        log_k -5.18
         delta_h 8.1 kcal
 
-PbBrF               466
-        PbBrF = Pb+2 + Br- + F- 
-        log_k           -8.490
+PbBrF 466
+        PbBrF = Pb+2 + Br- + F-
+        log_k -8.49
 
-PbI2                467
-        PbI2 = Pb+2 + 2I- 
-        log_k           -8.070
-        delta_h 15.160 kcal
+PbI2 467
+        PbI2 = Pb+2 + 2 I-
+        log_k -8.07
+        delta_h 15.16 kcal
 
-Jurbanite           471
-        AlOHSO4 + H+ = Al+3 + SO4-2 + H2O 
-        log_k           -3.230
+Jurbanite 471
+        AlOHSO4 + H+ = Al+3 + SO4-2 + H2O
+        log_k -3.23
 
-Basaluminite		472
-        Al4(OH)10SO4 + 10H+ = 4Al+3 + SO4-2 + 10H2O 
-        log_k           22.7
+Basaluminite 472
+        Al4(OH)10SO4 + 10 H+ = 4 Al+3 + SO4-2 + 10 H2O
+        log_k 22.7
 
-As_native		557
-        As + 3H2O = H3AsO3 + 3H+ + 3e- 
-	log_k		-12.532
-	delta_h		115.131 kJ
+As_native 557
+        As + 3 H2O = H3AsO3 + 3 H+ + 3 e-
+	log_k -12.532
+	delta_h 115.131 kJ
 
-As2O5(cr)             488
-        As2O5 + 3H2O = 2H3AsO4 
-        log_k           8.228
-        delta_h 	-31.619 kJ
+As2O5(cr) 488
+        As2O5 + 3 H2O = 2 H3AsO4
+        log_k 8.228
+        delta_h -31.619 kJ
 
-AlAsO4:2H2O         489
-        AlAsO4:2H2O = Al+3 + AsO4-3 + 2H2O 
-        log_k           -15.837
+AlAsO4:2H2O 489
+        AlAsO4:2H2O = Al+3 + AsO4-3 + 2 H2O
+        log_k -15.837
 
-Ca3(AsO4)2:4w       490
-        Ca3(AsO4)2:4H2O = 3Ca+2 + 2AsO4-3 + 4H2O 
-        log_k           -18.905
+Ca3(AsO4)2:4w 490
+        Ca3(AsO4)2:4H2O = 3 Ca+2 + 2 AsO4-3 + 4 H2O
+        log_k -18.905
 
-Cu3(AsO4)2:6w       491
-        Cu3(AsO4)2:6H2O = 3Cu+2 + 2AsO4-3 + 6H2O 
-        log_k           -35.123
+Cu3(AsO4)2:6w 491
+        Cu3(AsO4)2:6H2O = 3 Cu+2 + 2 AsO4-3 + 6 H2O
+        log_k -35.123
 
-Scorodite           492
-        FeAsO4:2H2O = Fe+3 + AsO4-3 + 2H2O 
-        log_k           -20.249
+Scorodite 492
+        FeAsO4:2H2O = Fe+3 + AsO4-3 + 2 H2O
+        log_k -20.249
 
-Mn3(AsO4)2:8H2O      493
-        Mn3(AsO4)2:8H2O = 3Mn+2 + 2AsO4-3 + 8H2O 
-        log_k           -28.707
+Mn3(AsO4)2:8H2O 493
+        Mn3(AsO4)2:8H2O = 3 Mn+2 + 2 AsO4-3 + 8 H2O
+        log_k -28.707
 
-Ni3(AsO4)2:8H2O     494
-        Ni3(AsO4)2:8H2O = 3Ni+2 + 2AsO4-3 + 8H2O 
-        log_k           -25.511
+Ni3(AsO4)2:8H2O 494
+        Ni3(AsO4)2:8H2O = 3 Ni+2 + 2 AsO4-3 + 8 H2O
+        log_k -25.511
 
-Pb3(AsO4)2          495
-        Pb3(AsO4)2 = 3Pb+2 + 2AsO4-3 
-        log_k           -35.403
+Pb3(AsO4)2 495
+        Pb3(AsO4)2 = 3 Pb+2 + 2 AsO4-3
+        log_k -35.403
 
-Zn3(AsO4)2:2.5w     496
-        Zn3(AsO4)2:2.5H2O = 3Zn+2 + 2AsO4-3 + 2.5H2O 
-        log_k           -27.546
+Zn3(AsO4)2:2.5w 496
+        Zn3(AsO4)2:2.5H2O = 3 Zn+2 + 2 AsO4-3 + 2.5 H2O
+        log_k -27.546
 
-Arsenolite          497
-#        As4O6 + 6H2O = 4H3AsO3 
+Arsenolite 497
+#        As4O6 + 6H2O = 4H3AsO3
 #        log_k           -2.801
 #        delta_h 14.330 kcal
-	As2O3 + 3H2O = 2H3AsO3	
-	log_k	-1.38	
-	delta_h	30.041 kJ
+	As2O3 + 3 H2O = 2 H3AsO3	
+	log_k -1.38
+	delta_h 30.041 kJ
 
-Claudetite          498
-#        As4O6 + 6H2O = 4H3AsO3 
+Claudetite 498
+#        As4O6 + 6H2O = 4H3AsO3
 #        log_k           -3.065
 #        delta_h 13.290 kcal
-	As2O3 + 3H2O = 2H3AsO3
-	log_k	-1.34	
-	delta_h	28.443 kJ
+	As2O3 + 3 H2O = 2 H3AsO3
+	log_k -1.34
+	delta_h 28.443 kJ
 
-AsI3                499
-        AsI3 + 3H2O = H3AsO3 + 3I- + 3H+ 
-        log_k           4.155
+AsI3 499
+        AsI3 + 3 H2O = H3AsO3 + 3 I- + 3 H+
+        log_k 4.155
         delta_h 1.875 kcal
 
-Orpiment            500
-        As2S3 + 6H2O = 2H3AsO3 + 3HS- + 3H+ 
+Orpiment 500
+        As2S3 + 6 H2O = 2 H3AsO3 + 3 HS- + 3 H+
 #        log_k           -60.971
 #        delta_h 82.890 kcal
-	log_k	-46.3	
-	delta_h	263.1 kJ
+	log_k -46.3
+	delta_h 263.1 kJ
 
-As2S3(am)		132
-        As2S3 + 6H2O = 2H3AsO3 + 3HS- + 3H+ 
-	log_k	-44.9
-	delta_h	244.2 kJ
+As2S3(am) 132
+        As2S3 + 6 H2O = 2 H3AsO3 + 3 HS- + 3 H+
+	log_k -44.9
+	delta_h 244.2 kJ
 
-Realgar             501
-        AsS + 3H2O = H3AsO3 + HS- + 2H+ + e- 
+Realgar 501
+        AsS + 3 H2O = H3AsO3 + HS- + 2 H+ + e-
 #        log_k           -19.747
 #        delta_h 30.545 kcal
-	log_k	-19.944	
-	delta_h	129.2625 kJ
+	log_k -19.944
+	delta_h 129.2625 kJ
 
-BlaubleiI           533
-        Cu0.9Cu0.2S + H+ = 0.9Cu+2 + 0.2Cu+ + HS- 
-        log_k           -24.162
+BlaubleiI 533
+        Cu0.9Cu0.2S + H+ = 0.9 Cu+2 + 0.2 Cu+ + HS-
+        log_k -24.162
 
-BlaubleiII          534
-        Cu0.6Cu0.8S + H+ = 0.6Cu+2 + 0.8Cu+ + HS- 
-        log_k           -27.279
+BlaubleiII 534
+        Cu0.6Cu0.8S + H+ = 0.6 Cu+2 + 0.8 Cu+ + HS-
+        log_k -27.279
 
-Anilite             535
-        Cu0.25Cu1.5S + H+ = 0.25Cu+2 + 1.5Cu+ + HS- 
-        log_k           -31.878
+Anilite 535
+        Cu0.25Cu1.5S + H+ = 0.25 Cu+2 + 1.5 Cu+ + HS-
+        log_k -31.878
         delta_h 43.535 kcal
 
-Djurleite           536
-        Cu0.066Cu1.868S + H+ = 0.066Cu+2 + 1.868Cu+ + HS- 
-        log_k           -33.920
+Djurleite 536
+        Cu0.066Cu1.868S + H+ = 0.066 Cu+2 + 1.868 Cu+ + HS-
+        log_k -33.92
         delta_h 47.881 kcal
 
-Portlandite         539
-        Ca(OH)2 + 2H+ = Ca+2 + 2H2O 
-        log_k           22.8
-        delta_h -31.0 kcal
+Portlandite 539
+        Ca(OH)2 + 2 H+ = Ca+2 + 2 H2O
+        log_k 22.8
+        delta_h -31 kcal
 
-Ba3(AsO4)2          541
-        Ba3(AsO4)2 = 3Ba+2 + 2AsO4-3 
-        log_k           -50.110
+Ba3(AsO4)2 541
+        Ba3(AsO4)2 = 3 Ba+2 + 2 AsO4-3
+        log_k -50.11
         delta_h 9.5 kcal
 
-Se(s)               550
-        Se + H+ + 2e- = HSe- 
-        log_k           -17.322
+Se(s) 550
+        Se + H+ + 2 e- = HSe-
+        log_k -17.322
 
 #SemetalSe4          551
-#       Se + 3H2O = SeO3-2 + 6H+ + 4e- 
+#       Se + 3H2O = SeO3-2 + 6H+ + 4e-
 #       log_k           -59.836
 
-FeSe2               552
-        FeSe2 + 2H+ + 2e- = Fe+2 + 2HSe- 
-        log_k           -18.580
+FeSe2 552
+        FeSe2 + 2 H+ + 2 e- = Fe+2 + 2 HSe-
+        log_k -18.58
 
-SeO2                553
-        SeO2 + H2O = SeO3-2 + 2H+ 
-        log_k           -8.380
+SeO2 553
+        SeO2 + H2O = SeO3-2 + 2 H+
+        log_k -8.38
 
-CaSeO3              554
-        CaSeO3 = Ca+2 + SeO3-2 
-        log_k           -5.6
+CaSeO3 554
+        CaSeO3 = Ca+2 + SeO3-2
+        log_k -5.6
 
-BaSeO3              555
-        BaSeO3 = Ba+2 + SeO3-2 
-        log_k           -6.390
+BaSeO3 555
+        BaSeO3 = Ba+2 + SeO3-2
+        log_k -6.39
 
-Fe2(SeO3)3          556
-        Fe2(SeO3)3 = 2Fe+3 + 3SeO3-2 
-        log_k           -35.430
+Fe2(SeO3)3 556
+        Fe2(SeO3)3 = 2 Fe+3 + 3 SeO3-2
+        log_k -35.43
 
-Rhodochrosite       564
-        MnCO3 = Mn+2 + CO3-2 
-        log_k           -11.13
+Rhodochrosite 564
+        MnCO3 = Mn+2 + CO3-2
+        log_k -11.13
         delta_h -1.43 kcal
 
-Na4UO2(CO3)3        571
-        Na4UO2(CO3)3 = 4Na+ + UO2+2 + 3CO3-2 
-        log_k           -16.290
+Na4UO2(CO3)3 571
+        Na4UO2(CO3)3 = 4 Na+ + UO2+2 + 3 CO3-2
+        log_k -16.29
 
-Uraninite(c)        573
-        UO2 + 4H+ = U+4 + 2H2O 
-        log_k           -4.8
-        delta_h -18.610 kcal
+Uraninite(c) 573
+        UO2 + 4 H+ = U+4 + 2 H2O
+        log_k -4.8
+        delta_h -18.61 kcal
 
-UO2(a)              574
-        UO2 + 4H+ = U+4 + 2H2O 
-        log_k           0.1
+UO2(a) 574
+        UO2 + 4 H+ = U+4 + 2 H2O
+        log_k 0.1
 
-U4O9(c)             575
-        U4O9 + 18H+ + 2e- = 4U+4 + 9H2O 
-        log_k           -3.384
+U4O9(c) 575
+        U4O9 + 18 H+ + 2 e- = 4 U+4 + 9 H2O
+        log_k -3.384
         delta_h -101.235 kcal
 
-U3O8(c)             576
-        U3O8 + 16H+ + 4e- = 3U+4 + 8H2O 
-        log_k           20.530
-        delta_h -116.0 kcal
+U3O8(c) 576
+        U3O8 + 16 H+ + 4 e- = 3 U+4 + 8 H2O
+        log_k 20.53
+        delta_h -116 kcal
 
-Coffinite           577
-        USiO4 + 4H+ = U+4 + H4SiO4 
-        log_k           -7.670
+Coffinite 577
+        USiO4 + 4 H+ = U+4 + H4SiO4
+        log_k -7.67
         delta_h -11.6 kcal
 
-UF4(c)              584
-        UF4 = U+4 + 4F- 
-        log_k           -18.606
+UF4(c) 584
+        UF4 = U+4 + 4 F-
+        log_k -18.606
         delta_h -18.9 kcal
 
-UF4:2.5H2O          585
-        UF4:2.5H2O = U+4 + 4F- + 2.5H2O 
-        log_k           -27.570
+UF4:2.5H2O 585
+        UF4:2.5H2O = U+4 + 4 F- + 2.5 H2O
+        log_k -27.57
         delta_h -0.588 kcal
 
-U(OH)2SO4           591
-        U(OH)2SO4 + 2H+ = U+4 + SO4-2 + 2H2O 
-        log_k           -3.2
+U(OH)2SO4 591
+        U(OH)2SO4 + 2 H+ = U+4 + SO4-2 + 2 H2O
+        log_k -3.2
 
-UO2HPO4:4H2O        592
-        UO2HPO4:4H2O = UO2+2 + HPO4-2 + 4H2O 
-        log_k           -11.850
+UO2HPO4:4H2O 592
+        UO2HPO4:4H2O = UO2+2 + HPO4-2 + 4 H2O
+        log_k -11.85
 
-U(HPO4)2:4H2O       593
-        U(HPO4)2:4H2O = U+4 + 2PO4-3 + 2H+ + 4H2O 
-        log_k           -55.3
-        delta_h 3.840 kcal
+U(HPO4)2:4H2O 593
+        U(HPO4)2:4H2O = U+4 + 2 PO4-3 + 2 H+ + 4 H2O
+        log_k -55.3
+        delta_h 3.84 kcal
 
-Ningyoite           594
-        CaU(PO4)2:2H2O = U+4 + Ca+2 + 2PO4-3 + 2H2O 
-        log_k           -53.906
-        delta_h -2.270 kcal
+Ningyoite 594
+        CaU(PO4)2:2H2O = U+4 + Ca+2 + 2 PO4-3 + 2 H2O
+        log_k -53.906
+        delta_h -2.27 kcal
 
-UO3(gamma)              599
-        UO3 + 2H+ = UO2+2 + H2O 
-        log_k           7.719
+UO3(gamma) 599
+        UO3 + 2 H+ = UO2+2 + H2O
+        log_k 7.719
         delta_h -19.315 kcal
 
-Gummite             600
-        UO3 + 2H+ = UO2+2 + H2O 
-        log_k           10.403
+Gummite 600
+        UO3 + 2 H+ = UO2+2 + H2O
+        log_k 10.403
         delta_h -23.015 kcal
 
-B-UO2(OH)2          601
-        UO2(OH)2 + 2H+ = UO2+2 + 2H2O 
-        log_k           5.544
-        delta_h -13.730 kcal
+B-UO2(OH)2 601
+        UO2(OH)2 + 2 H+ = UO2+2 + 2 H2O
+        log_k 5.544
+        delta_h -13.73 kcal
 
-Schoepite           602
-        UO2(OH)2:H2O + 2H+ = UO2+2 + 3H2O 
-        log_k           5.404
+Schoepite 602
+        UO2(OH)2:H2O + 2 H+ = UO2+2 + 3 H2O
+        log_k 5.404
         delta_h -12.045 kcal
 
-Rutherfordine       606
-        UO2CO3 = UO2+2 + CO3-2 
-        log_k           -14.450
-        delta_h -1.440 kcal
+Rutherfordine 606
+        UO2CO3 = UO2+2 + CO3-2
+        log_k -14.45
+        delta_h -1.44 kcal
 
-(UO2)3(PO4)2:4w     619
-        (UO2)3(PO4)2:4H2O = 3UO2+2 + 2PO4-3 + 4H2O 
-        log_k           -37.4
+(UO2)3(PO4)2:4w 619
+        (UO2)3(PO4)2:4H2O = 3 UO2+2 + 2 PO4-3 + 4 H2O
+        log_k -37.4
         delta_h 41.5 kcal
 
-H-Autunite          620
-        H2(UO2)2(PO4)2 = 2H+ + 2UO2+2 + 2PO4-3 
-        log_k           -47.931
+H-Autunite 620
+        H2(UO2)2(PO4)2 = 2 H+ + 2 UO2+2 + 2 PO4-3
+        log_k -47.931
         delta_h -3.6 kcal
 
-Na-Autunite         621
-        Na2(UO2)2(PO4)2 = 2Na+ + 2UO2+2 + 2PO4-3 
-        log_k           -47.409
-        delta_h -0.460 kcal
+Na-Autunite 621
+        Na2(UO2)2(PO4)2 = 2 Na+ + 2 UO2+2 + 2 PO4-3
+        log_k -47.409
+        delta_h -0.46 kcal
 
-K-Autunite          622
-        K2(UO2)2(PO4)2 = 2K+ + 2UO2+2 + 2PO4-3 
-        log_k           -48.244
-        delta_h 5.860 kcal
+K-Autunite 622
+        K2(UO2)2(PO4)2 = 2 K+ + 2 UO2+2 + 2 PO4-3
+        log_k -48.244
+        delta_h 5.86 kcal
 
-Uramphite           623
-        (NH4)2(UO2)2(PO4)2 = 2NH4+ + 2UO2+2 + 2PO4-3 
-        log_k           -51.749
+Uramphite 623
+        (NH4)2(UO2)2(PO4)2 = 2 NH4+ + 2 UO2+2 + 2 PO4-3
+        log_k -51.749
         delta_h 9.7 kcal
 
-Saleeite            624
-        Mg(UO2)2(PO4)2 = Mg+2 + 2UO2+2 + 2PO4-3 
-        log_k           -43.646
-        delta_h -20.180 kcal
+Saleeite 624
+        Mg(UO2)2(PO4)2 = Mg+2 + 2 UO2+2 + 2 PO4-3
+        log_k -43.646
+        delta_h -20.18 kcal
 
-Autunite            625
-        Ca(UO2)2(PO4)2 = Ca+2 + 2UO2+2 + 2PO4-3 
-        log_k           -43.927
-        delta_h -14.340 kcal
+Autunite 625
+        Ca(UO2)2(PO4)2 = Ca+2 + 2 UO2+2 + 2 PO4-3
+        log_k -43.927
+        delta_h -14.34 kcal
 
-Sr-Autunite         626
-        Sr(UO2)2(PO4)2 = Sr+2 + 2UO2+2 + 2PO4-3 
-        log_k           -44.457
-        delta_h -13.050 kcal
+Sr-Autunite 626
+        Sr(UO2)2(PO4)2 = Sr+2 + 2 UO2+2 + 2 PO4-3
+        log_k -44.457
+        delta_h -13.05 kcal
 
-Uranocircite        627
-        Ba(UO2)2(PO4)2 = Ba+2 + 2UO2+2 + 2PO4-3 
-        log_k           -44.631
+Uranocircite 627
+        Ba(UO2)2(PO4)2 = Ba+2 + 2 UO2+2 + 2 PO4-3
+        log_k -44.631
         delta_h -10.1 kcal
 
-Bassetite           628
-        Fe(UO2)2(PO4)2 = Fe+2 + 2UO2+2 + 2PO4-3 
-        log_k           -44.485
+Bassetite 628
+        Fe(UO2)2(PO4)2 = Fe+2 + 2 UO2+2 + 2 PO4-3
+        log_k -44.485
         delta_h -19.9 kcal
 
-Torbernite          629
-        Cu(UO2)2(PO4)2 = Cu+2 + 2UO2+2 + 2PO4-3 
-        log_k           -45.279
+Torbernite 629
+        Cu(UO2)2(PO4)2 = Cu+2 + 2 UO2+2 + 2 PO4-3
+        log_k -45.279
         delta_h -15.9 kcal
 
-Przhevalskite       630
-        Pb(UO2)2(PO4)2 = Pb+2 + 2UO2+2 + 2PO4-3 
-        log_k           -44.365
-        delta_h -11.0 kcal
+Przhevalskite 630
+        Pb(UO2)2(PO4)2 = Pb+2 + 2 UO2+2 + 2 PO4-3
+        log_k -44.365
+        delta_h -11 kcal
 
-Uranophane          632
-        Ca(UO2)2(SiO3OH)2 + 6H+ = Ca+2 + 2UO2+2 + 2H4SiO4 
-        log_k           17.489
+Uranophane 632
+        Ca(UO2)2(SiO3OH)2 + 6 H+ = Ca+2 + 2 UO2+2 + 2 H4SiO4
+        log_k 17.489
 
-CO2(g)    
-        CO2 = CO2                                                                   
-        log_k           -1.468
+CO2(g)
+        CO2 = CO2
+        log_k -1.468
         delta_h -4.776 kcal
-        -analytical     108.3865      0.01985076   -6919.53      -40.45154      669365.0
+        -analytical 108.3865 0.01985076 -6919.53 -40.45154 669365
 
 O2(g)
-        O2 = O2                                                                  
+        O2 = O2
 #        log_k           -2.960
 #        delta_h -1.844 kcal
 	 # log K from llnl.dat  Aug 23, 2005
-        log_k           -2.8983
-        -analytic -7.5001e+000 7.8981e-003 0.0000e+000 0.0000e+000 2.0027e+005
+        log_k -2.8983
+        -analytic -7.5001e+0 7.8981e-3 0e+0 0e+0 2.0027e+5
 
 H2(g)
-        H2 = H2                                                                  
-        log_k           -3.150
+        H2 = H2
+        log_k -3.15
         delta_h -1.759 kcal
 
 N2(g)
-        N2 = N2                                                                  
-        log_k           -3.260
+        N2 = N2
+        log_k -3.26
         delta_h -1.358 kcal
 
 H2S(g)
-        H2S = H2S                                                                  
-        log_k           -0.997
-        delta_h -4.570 kcal
+        H2S = H2S
+        log_k -0.997
+        delta_h -4.57 kcal
 
 CH4(g)
-        CH4 = CH4                                                                
-        log_k           -2.860
+        CH4 = CH4
+        log_k -2.86
         delta_h -3.373 kcal
 
 NH3(g)
-        NH3 = NH3                                                                
-        log_k           1.770
-        delta_h -8.170 kcal
+        NH3 = NH3
+        log_k 1.77
+        delta_h -8.17 kcal
 
 EXCHANGE_MASTER_SPECIES
-        X       X-      
+        X X-
 
 EXCHANGE_SPECIES
         X- = X-
-        log_k           0.0
+        log_k 0
 
         Na+ + X- = NaX
-        log_k           0.0
+        log_k 0
 
         K+ + X- = KX
-        log_k           0.7
+        log_k 0.7
 
         Li+ + X- = LiX
-        log_k           -0.08
+        log_k -0.08
 
         H+ + X- = HX
-        log_k           1.0
+        log_k 1
 
         NH4+ + X- = NH4X
-        log_k           0.6
+        log_k 0.6
 
-        Ca+2 + 2X- = CaX2
-        log_k           0.8
+        Ca+2 + 2 X- = CaX2
+        log_k 0.8
 
-        Mg+2 + 2X- = MgX2
-        log_k           0.6
+        Mg+2 + 2 X- = MgX2
+        log_k 0.6
 
-        Sr+2 + 2X- = SrX2
-        log_k           0.91
+        Sr+2 + 2 X- = SrX2
+        log_k 0.91
 
-        Ba+2 + 2X- = BaX2
-        log_k           0.91
+        Ba+2 + 2 X- = BaX2
+        log_k 0.91
 
-        Mn+2 + 2X- = MnX2
-        log_k           0.52
+        Mn+2 + 2 X- = MnX2
+        log_k 0.52
 
-        Fe+2 + 2X- = FeX2
-        log_k           0.44
+        Fe+2 + 2 X- = FeX2
+        log_k 0.44
 
-        Cu+2 + 2X- = CuX2
-        log_k           0.6
+        Cu+2 + 2 X- = CuX2
+        log_k 0.6
 
-        Zn+2 + 2X- = ZnX2
-        log_k           0.8
+        Zn+2 + 2 X- = ZnX2
+        log_k 0.8
 
-        Cd+2 + 2X- = CdX2
-        log_k           0.8
+        Cd+2 + 2 X- = CdX2
+        log_k 0.8
 
-        Pb+2 + 2X- = PbX2
-        log_k           1.05
+        Pb+2 + 2 X- = PbX2
+        log_k 1.05
 
-        Al+3 + 3X- = AlX3
-        log_k           0.67
+        Al+3 + 3 X- = AlX3
+        log_k 0.67
 
 SURFACE_MASTER_SPECIES
-        Hfo_s  Hfo_sOH
-        Hfo_w  Hfo_wOH
+        Hfo_s Hfo_sOH
+        Hfo_w Hfo_wOH
 SURFACE_SPECIES
-#   All surface data from 
+#   All surface data from
 #   Dzombak and Morel, 1990
 #
 #
 #   Acid-base data from table 5.7
 #
-#   strong binding site--Hfo_s, 
+#   strong binding site--Hfo_s,
 
         Hfo_sOH = Hfo_sOH
-        log_k  0.0
+        log_k 0
 
-        Hfo_sOH  + H+ = Hfo_sOH2+
-        log_k  7.29    # = pKa1,int
+        Hfo_sOH + H+ = Hfo_sOH2+
+        log_k 7.29 # = pKa1,int
 
         Hfo_sOH = Hfo_sO- + H+
-        log_k  -8.93   # = -pKa2,int
+        log_k -8.93 # = -pKa2,int
 
 #   weak binding site--Hfo_w
 
         Hfo_wOH = Hfo_wOH
-        log_k  0.0
+        log_k 0
 
-        Hfo_wOH  + H+ = Hfo_wOH2+
-        log_k  7.29    # = pKa1,int
+        Hfo_wOH + H+ = Hfo_wOH2+
+        log_k 7.29 # = pKa1,int
 
         Hfo_wOH = Hfo_wO- + H+
-        log_k  -8.93   # = -pKa2,int
+        log_k -8.93 # = -pKa2,int
 
 ###############################################
 #             CATIONS                         #
@@ -3552,64 +3556,64 @@ SURFACE_SPECIES
 #
 #   Calcium
         Hfo_sOH + Ca+2 = Hfo_sOHCa+2
-        log_k  4.97
+        log_k 4.97
 
         Hfo_wOH + Ca+2 = Hfo_wOCa+ + H+
         log_k -5.85
 #   Strontium
         Hfo_sOH + Sr+2 = Hfo_sOHSr+2
-        log_k  5.01
+        log_k 5.01
 
         Hfo_wOH + Sr+2 = Hfo_wOSr+ + H+
         log_k -6.58
 
-        Hfo_wOH + Sr+2 + H2O = Hfo_wOSrOH + 2H+
-        log_k -17.60
+        Hfo_wOH + Sr+2 + H2O = Hfo_wOSrOH + 2 H+
+        log_k -17.6
 #   Barium
         Hfo_sOH + Ba+2 = Hfo_sOHBa+2
-        log_k  5.46
+        log_k 5.46
 
         Hfo_wOH + Ba+2 = Hfo_wOBa+ + H+
-        log_k  -7.2                     # table 10.5
+        log_k -7.2 # table 10.5
 #
 #   Cations from table 10.2
 #
 #   Silver
         Hfo_sOH + Ag+ = Hfo_sOAg + H+
-        log_k  -1.72
+        log_k -1.72
 
         Hfo_wOH + Ag+ = Hfo_wOAg + H+
-        log_k  -5.3                     # table 10.5
+        log_k -5.3 # table 10.5
 #   Nickel
         Hfo_sOH + Ni+2 = Hfo_sONi+ + H+
-        log_k  0.37
+        log_k 0.37
 
         Hfo_wOH + Ni+2 = Hfo_wONi+ + H+
-        log_k  -2.5                     # table 10.5
+        log_k -2.5 # table 10.5
 #   Cadmium
         Hfo_sOH + Cd+2 = Hfo_sOCd+ + H+
-        log_k  0.47
+        log_k 0.47
 
         Hfo_wOH + Cd+2 = Hfo_wOCd+ + H+
-        log_k   -2.91
+        log_k -2.91
 #   Zinc
         Hfo_sOH + Zn+2 = Hfo_sOZn+ + H+
-        log_k  0.99
+        log_k 0.99
 
         Hfo_wOH + Zn+2 = Hfo_wOZn+ + H+
-        log_k   -1.99
+        log_k -1.99
 #   Copper
         Hfo_sOH + Cu+2 = Hfo_sOCu+ + H+
-        log_k  2.89
+        log_k 2.89
 
         Hfo_wOH + Cu+2 = Hfo_wOCu+ + H+
-        log_k  0.6                      # table 10.5
+        log_k 0.6 # table 10.5
 #   Lead
         Hfo_sOH + Pb+2 = Hfo_sOPb+ + H+
-        log_k  4.65
+        log_k 4.65
 
         Hfo_wOH + Pb+2 = Hfo_wOPb+ + H+
-        log_k  0.3                      # table 10.5
+        log_k 0.3 # table 10.5
 #
 #   Derived constants table 10.5
 #
@@ -3619,17 +3623,17 @@ SURFACE_SPECIES
 
 #   Manganese
         Hfo_sOH + Mn+2 = Hfo_sOMn+ + H+
-        log_k  -0.4                     # table 10.5
+        log_k -0.4 # table 10.5
 
         Hfo_wOH + Mn+2 = Hfo_wOMn+ + H+
-        log_k -3.5                      # table 10.5
+        log_k -3.5 # table 10.5
 
 #   Uranyl
         Hfo_sOH + UO2+2 = Hfo_sOUO2+ + H+
-        log_k  5.2                      # table 10.5
+        log_k 5.2 # table 10.5
 
         Hfo_wOH + UO2+2 = Hfo_wOUO2+ + H+
-        log_k  2.8                      # table 10.5
+        log_k 2.8 # table 10.5
 
 # Iron
 #        Hfo_sOH + Fe+2 = Hfo_sOFe+ + H+
@@ -3641,91 +3645,91 @@ SURFACE_SPECIES
 
 # Iron, strong site: Appelo, Van der Weiden, Tournassat & Charlet, subm.
          Hfo_sOH + Fe+2 = Hfo_sOFe+ + H+
-         log_k   -0.95
+         log_k -0.95
 # Iron, weak site: Liger et al., GCA 63, 2939, re-optimized for D&M
          Hfo_wOH + Fe+2 = Hfo_wOFe+ + H+
          log_k -2.98
 
-         Hfo_wOH + Fe+2 + H2O = Hfo_wOFeOH + 2H+
+         Hfo_wOH + Fe+2 + H2O = Hfo_wOFeOH + 2 H+
          log_k -11.55
 
 ###############################################
 #             ANIONS                          #
 ###############################################
 #
-#   Anions from table 10.6                    
+#   Anions from table 10.6
 #
 #   Phosphate
-        Hfo_wOH + PO4-3 + 3H+ = Hfo_wH2PO4 + H2O
-        log_k   31.29
+        Hfo_wOH + PO4-3 + 3 H+ = Hfo_wH2PO4 + H2O
+        log_k 31.29
 
-        Hfo_wOH + PO4-3 + 2H+ = Hfo_wHPO4- + H2O
-        log_k   25.39
+        Hfo_wOH + PO4-3 + 2 H+ = Hfo_wHPO4- + H2O
+        log_k 25.39
 
         Hfo_wOH + PO4-3 + H+ = Hfo_wPO4-2 + H2O
-        log_k   17.72
+        log_k 17.72
 #   Arsenate
-        Hfo_wOH + AsO4-3 + 3H+ = Hfo_wH2AsO4 + H2O
-        log_k   29.31
+        Hfo_wOH + AsO4-3 + 3 H+ = Hfo_wH2AsO4 + H2O
+        log_k 29.31
 
-        Hfo_wOH + AsO4-3 + 2H+ = Hfo_wHAsO4- + H2O
-        log_k   23.51
+        Hfo_wOH + AsO4-3 + 2 H+ = Hfo_wHAsO4- + H2O
+        log_k 23.51
 
         Hfo_wOH + AsO4-3 = Hfo_wOHAsO4-3
-        log_k   10.58
+        log_k 10.58
 #
 #   Anions from table 10.7
 #
 #   Arsenite
         Hfo_wOH + H3AsO3 = Hfo_wH2AsO3 + H2O
-        log_k   5.41
+        log_k 5.41
 #   Borate
         Hfo_wOH + H3BO3 = Hfo_wH2BO3 + H2O
-        log_k   0.62
+        log_k 0.62
 #
 #   Anions from table 10.8
 #
 #   Sulfate
         Hfo_wOH + SO4-2 + H+ = Hfo_wSO4- + H2O
-        log_k   7.78
+        log_k 7.78
 
         Hfo_wOH + SO4-2 = Hfo_wOHSO4-2
-        log_k   0.79
+        log_k 0.79
 #   Selenate
         Hfo_wOH + SeO4-2 + H+ = Hfo_wSeO4- + H2O
-        log_k   7.73
+        log_k 7.73
 
         Hfo_wOH + SeO4-2 = Hfo_wOHSeO4-2
-        log_k   0.80
+        log_k 0.8
 #   Selenite
         Hfo_wOH + SeO3-2 + H+ = Hfo_wSeO3- + H2O
-        log_k   12.69
+        log_k 12.69
 
         Hfo_wOH + SeO3-2 = Hfo_wOHSeO3-2
-        log_k   5.17
+        log_k 5.17
 #
 #   Derived constants table 10.10
 #
         Hfo_wOH + F- + H+ = Hfo_wF + H2O
-        log_k   8.7
+        log_k 8.7
 
         Hfo_wOH + F- = Hfo_wOHF-
-        log_k   1.6
+        log_k 1.6
 #
 # Carbonate: Van Geen et al., 1994 reoptimized for HFO
 # 0.15 g HFO/L has 0.344 mM sites == 2 g of Van Geen's Goethite/L
 #
        Hfo_wOH + CO3-2 + H+ = Hfo_wCO3- + H2O
-       log_k   12.56
+       log_k 12.56
 
-       Hfo_wOH + CO3-2 + 2H+= Hfo_wHCO3 + H2O
-       log_k   20.62
+       Hfo_wOH + CO3-2 + 2 H+ = Hfo_wHCO3 + H2O
+       log_k 20.62
 #
 # Silicate: Swedlund, P.J. and Webster, J.G., 1999. Water Research, 33, 3413-3422.
 #
-	Hfo_wOH + H4SiO4 = Hfo_wH3SiO4 + H2O        ; log_K   4.28 
-	Hfo_wOH + H4SiO4 = Hfo_wH2SiO4- + H+ + H2O  ; log_K  -3.22 
-	Hfo_wOH + H4SiO4 = Hfo_wHSiO4-2 + 2H+ + H2O ; log_K -11.69
+	Hfo_wOH + H4SiO4 = Hfo_wH3SiO4 + H2O; log_K 4.28
+	Hfo_wOH + H4SiO4 = Hfo_wH2SiO4- + H+ + H2O; log_K -3.22
+	Hfo_wOH + H4SiO4 = Hfo_wHSiO4-2 + 2 H+ + H2O; log_K -11.69
 
 RATES
 ###########
@@ -3743,15 +3747,15 @@ RATES
 
 Quartz
   -start
-1  REM  Specific rate k from Rimstidt and Barnes, 1980, GCA 44,1683
-2  REM  k = 10^-13.7 mol/m2/s (25 C), Ea = 90 kJ/mol
-3  REM  sp. rate * parm(2) due to salts (Dove and Rimstidt, MSA Rev. 29, 259)
-4  REM  PARM(1) = Specific area of Quartz, m^2/mol Quartz
-5  REM  PARM(2) = salt correction: (1 + 1.5 * c_Na (mM)), < 35
+1 REM Specific rate k from Rimstidt and Barnes, 1980, GCA 44,1683
+2 REM k = 10^-13.7 mol/m2/s (25 C), Ea = 90 kJ/mol
+3 REM sp. rate * parm(2) due to salts (Dove and Rimstidt, MSA Rev. 29, 259)
+4 REM PARM(1) = Specific area of Quartz, m^2/mol Quartz
+5 REM PARM(2) = salt correction: (1 + 1.5 * c_Na (mM)), < 35
 
 10 dif_temp = 1/TK - 1/298
 20 pk_w = 13.7 + 4700.4 * dif_temp
-40 moles = PARM(1) * M0 * PARM(2) * (M/M0)^0.67 * 10^-pk_w * (1 -  SR("Quartz"))
+40 moles = PARM(1) * M0 * PARM(2) * (M/M0)^0.67 * 10^-pk_w * (1 - SR("Quartz"))
 #			 Integrate...
 50 SAVE moles * TIME
   -end
@@ -3796,38 +3800,38 @@ Quartz
 
 K-feldspar
  -start
-1   REM Sverdrup and Warfvinge, 1995, mol m^-2 s^-1
-2   REM PARM(1) = Specific area of Kspar m^2/mol Kspar
-3   REM PARM(2) = Adjusts lab rate to field rate
-4   REM temp corr: from A&P, p. 162. E (kJ/mol) / R / 2.303 = H in H*(1/T-1/281)
-5   REM K-Feldspar parameters
-10  DATA 11.7, 0.5, 4e-6, 0.4, 500e-6, 0.15, 14.5, 0.14, 0.15, 13.1, 0.3
-20  RESTORE 10
-30  READ pK_H, n_H, lim_Al, x_Al, lim_BC, x_BC, pK_H2O, z_Al, z_BC, pK_OH, o_OH
-40  DATA 3500, 2000, 2500, 2000
-50  RESTORE 40
-60  READ e_H, e_H2O, e_OH, e_CO2
-70  pk_CO2 = 13
-80  n_CO2 = 0.6
+1 REM Sverdrup and Warfvinge, 1995, mol m^-2 s^-1
+2 REM PARM(1) = Specific area of Kspar m^2/mol Kspar
+3 REM PARM(2) = Adjusts lab rate to field rate
+4 REM temp corr: from A&P, p. 162 E (kJ/mol) / R / 2.303 = H in H*(1/T-1/281)
+5 REM K-Feldspar parameters
+10 DATA 11.7, 0.5, 4e-6, 0.4, 500e-6, 0.15, 14.5, 0.14, 0.15, 13.1, 0.3
+20 RESTORE 10
+30 READ pK_H, n_H, lim_Al, x_Al, lim_BC, x_BC, pK_H2O, z_Al, z_BC, pK_OH, o_OH
+40 DATA 3500, 2000, 2500, 2000
+50 RESTORE 40
+60 READ e_H, e_H2O, e_OH, e_CO2
+70 pk_CO2 = 13
+80 n_CO2 = 0.6
 100 REM Generic rate follows
 110 dif_temp = 1/TK - 1/281
-120 BC       = ACT("Na+") + ACT("K+") + ACT("Mg+2") + ACT("Ca+2")
+120 BC = ACT("Na+") + ACT("K+") + ACT("Mg+2") + ACT("Ca+2")
 130 REM rate by H+
-140 pk_H     = pk_H + e_H * dif_temp
-150 rate_H   = 10^-pk_H * ACT("H+")^n_H / ((1 + ACT("Al+3") / lim_Al)^x_Al * (1 + BC / lim_BC)^x_BC)
+140 pk_H = pk_H + e_H * dif_temp
+150 rate_H = 10^-pk_H * ACT("H+")^n_H / ((1 + ACT("Al+3") / lim_Al)^x_Al * (1 + BC / lim_BC)^x_BC)
 160 REM rate by hydrolysis
-170 pk_H2O   = pk_H2O + e_H2O * dif_temp
+170 pk_H2O = pk_H2O + e_H2O * dif_temp
 180 rate_H2O = 10^-pk_H2O / ((1 + ACT("Al+3") / lim_Al)^z_Al * (1 + BC / lim_BC)^z_BC)
 190 REM rate by OH-
-200 pk_OH    = pk_OH + e_OH * dif_temp
-210 rate_OH  = 10^-pk_OH * ACT("OH-")^o_OH
+200 pk_OH = pk_OH + e_OH * dif_temp
+210 rate_OH = 10^-pk_OH * ACT("OH-")^o_OH
 220 REM rate by CO2
-230 pk_CO2   = pk_CO2 + e_CO2 * dif_temp
+230 pk_CO2 = pk_CO2 + e_CO2 * dif_temp
 240 rate_CO2 = 10^-pk_CO2 * (SR("CO2(g)"))^n_CO2
-250 rate     = rate_H + rate_H2O + rate_OH + rate_CO2
-260 area     = PARM(1) * M0 *(M/M0)^0.67
-270 rate     = PARM(2) * area * rate * (1-SR("K-feldspar"))
-280 moles    = rate * TIME
+250 rate = rate_H + rate_H2O + rate_OH + rate_CO2
+260 area = PARM(1) * M0 *(M/M0)^0.67
+270 rate = PARM(2) * area * rate * (1-SR("K-feldspar"))
+280 moles = rate * TIME
 290 SAVE moles
  -end
 
@@ -3871,38 +3875,38 @@ K-feldspar
 
 Albite
  -start
-1   REM Sverdrup and Warfvinge, 1995, mol m^-2 s^-1
-2   REM PARM(1) = Specific area of Albite m^2/mol Albite
-3   REM PARM(2) = Adjusts lab rate to field rate
-4   REM temp corr: from A&P, p. 162. E (kJ/mol) / R / 2.303 = H in H*(1/T-1/281)
-5   REM Albite parameters
-10  DATA 11.5, 0.5, 4e-6, 0.4, 500e-6, 0.2, 13.7, 0.14, 0.15, 11.8, 0.3
-20  RESTORE 10
-30  READ pK_H, n_H, lim_Al, x_Al, lim_BC, x_BC, pK_H2O, z_Al, z_BC, pK_OH, o_OH
-40  DATA 3500, 2000, 2500, 2000
-50  RESTORE 40
-60  READ e_H, e_H2O, e_OH, e_CO2
-70  pk_CO2 = 13
-80  n_CO2 = 0.6
+1 REM Sverdrup and Warfvinge, 1995, mol m^-2 s^-1
+2 REM PARM(1) = Specific area of Albite m^2/mol Albite
+3 REM PARM(2) = Adjusts lab rate to field rate
+4 REM temp corr: from A&P, p. 162 E (kJ/mol) / R / 2.303 = H in H*(1/T-1/281)
+5 REM Albite parameters
+10 DATA 11.5, 0.5, 4e-6, 0.4, 500e-6, 0.2, 13.7, 0.14, 0.15, 11.8, 0.3
+20 RESTORE 10
+30 READ pK_H, n_H, lim_Al, x_Al, lim_BC, x_BC, pK_H2O, z_Al, z_BC, pK_OH, o_OH
+40 DATA 3500, 2000, 2500, 2000
+50 RESTORE 40
+60 READ e_H, e_H2O, e_OH, e_CO2
+70 pk_CO2 = 13
+80 n_CO2 = 0.6
 100 REM Generic rate follows
 110 dif_temp = 1/TK - 1/281
-120 BC       = ACT("Na+") + ACT("K+") + ACT("Mg+2") + ACT("Ca+2")
+120 BC = ACT("Na+") + ACT("K+") + ACT("Mg+2") + ACT("Ca+2")
 130 REM rate by H+
-140 pk_H     = pk_H + e_H * dif_temp
-150 rate_H   = 10^-pk_H * ACT("H+")^n_H / ((1 + ACT("Al+3") / lim_Al)^x_Al * (1 + BC / lim_BC)^x_BC)
+140 pk_H = pk_H + e_H * dif_temp
+150 rate_H = 10^-pk_H * ACT("H+")^n_H / ((1 + ACT("Al+3") / lim_Al)^x_Al * (1 + BC / lim_BC)^x_BC)
 160 REM rate by hydrolysis
-170 pk_H2O   = pk_H2O + e_H2O * dif_temp
+170 pk_H2O = pk_H2O + e_H2O * dif_temp
 180 rate_H2O = 10^-pk_H2O / ((1 + ACT("Al+3") / lim_Al)^z_Al * (1 + BC / lim_BC)^z_BC)
 190 REM rate by OH-
-200 pk_OH    = pk_OH + e_OH * dif_temp
-210 rate_OH  = 10^-pk_OH * ACT("OH-")^o_OH
+200 pk_OH = pk_OH + e_OH * dif_temp
+210 rate_OH = 10^-pk_OH * ACT("OH-")^o_OH
 220 REM rate by CO2
-230 pk_CO2   = pk_CO2 + e_CO2 * dif_temp
+230 pk_CO2 = pk_CO2 + e_CO2 * dif_temp
 240 rate_CO2 = 10^-pk_CO2 * (SR("CO2(g)"))^n_CO2
-250 rate     = rate_H + rate_H2O + rate_OH + rate_CO2
-260 area     = PARM(1) * M0 *(M/M0)^0.67
-270 rate     = PARM(2) * area * rate * (1-SR("Albite"))
-280 moles    = rate * TIME
+250 rate = rate_H + rate_H2O + rate_OH + rate_CO2
+260 area = PARM(1) * M0 *(M/M0)^0.67
+270 rate = PARM(2) * area * rate * (1-SR("Albite"))
+280 moles = rate * TIME
 290 SAVE moles
  -end
 
@@ -3910,7 +3914,7 @@ Albite
 #Calcite
 ########
 # Example of KINETICS data block for calcite rate,
-#   in mmol/cm2/s, Plummer et al., 1978, AJS 278, 179; Appelo et al., AG 13, 257.
+#   in mmol/cm2/s, Plummer et al., 1978, AJS 278, 179; Appelo et al., AG 13, 257
 # KINETICS 1
 # Calcite
 # -tol   1e-8
@@ -3921,16 +3925,16 @@ Albite
 
 Calcite
    -start
-1   REM   PARM(1) = specific surface area of calcite, cm^2/mol calcite
-2   REM   PARM(2) = exponent for M/M0
+1 REM PARM(1) = specific surface area of calcite, cm^2/mol calcite
+2 REM PARM(2) = exponent for M/M0
 
-10  si_cc = SI("Calcite")
-20  IF (M <= 0  and si_cc < 0) THEN GOTO 200
-30  k1 = 10^(0.198 - 444.0 / TK )
-40  k2 = 10^(2.84 - 2177.0 /TK )
-50  IF TC <= 25 THEN k3 = 10^(-5.86 - 317.0 / TK)
-60  IF TC > 25 THEN k3 = 10^(-1.1 - 1737.0 / TK )
-80  IF M0 > 0 THEN area = PARM(1)*M0*(M/M0)^PARM(2) ELSE area = PARM(1)*M
+10 si_cc = SI("Calcite")
+20 IF (M <= 0 and si_cc < 0) THEN GOTO 200
+30 k1 = 10^(0.198 - 444 / TK )
+40 k2 = 10^(2.84 - 2177 /TK )
+50 IF TC <= 25 THEN k3 = 10^(-5.86 - 317 / TK)
+60 IF TC > 25 THEN k3 = 10^(-1.1 - 1737 / TK )
+80 IF M0 > 0 THEN area = PARM(1)*M0*(M/M0)^PARM(2) ELSE area = PARM(1)*M
 110 rate = area * (k1 * ACT("H+") + k2 * ACT("CO2") + k3 * ACT("H2O"))
 120 rate = rate * (1 - 10^(2/3*si_cc))
 130 moles = rate * 0.001 * TIME # convert from mmol to mol
@@ -3955,18 +3959,18 @@ Calcite
 #               -time 1 day in 10
 Pyrite
   -start
-1   REM        Williamson and Rimstidt, 1994
-2   REM        PARM(1) = log10(specific area), log10(m^2 per mole pyrite)
-3   REM        PARM(2) = exp for (M/M0)
-4   REM        PARM(3) = exp for O2
-5   REM        PARM(4) = exp for H+
+1 REM Williamson and Rimstidt, 1994
+2 REM PARM(1) = log10(specific area), log10(m^2 per mole pyrite)
+3 REM PARM(2) = exp for (M/M0)
+4 REM PARM(3) = exp for O2
+5 REM PARM(4) = exp for H+
 
-10  REM Dissolution in presence of DO
-20  if (M <= 0) THEN GOTO 200
-30  if (SI("Pyrite") >= 0) THEN GOTO 200
-40  log_rate = -8.19 + PARM(3)*LM("O2") + PARM(4)*LM("H+")
-50  log_area = PARM(1) + LOG10(M0) + PARM(2)*LOG10(M/M0)
-60  moles = 10^(log_area + log_rate) * TIME
+10 REM Dissolution in presence of DO
+20 if (M <= 0) THEN GOTO 200
+30 if (SI("Pyrite") >= 0) THEN GOTO 200
+40 log_rate = -8.19 + PARM(3)*LM("O2") + PARM(4)*LM("H+")
+50 log_area = PARM(1) + LOG10(M0) + PARM(2)*LOG10(M/M0)
+60 moles = 10^(log_area + log_rate) * TIME
 200 SAVE moles
   -end
 
@@ -3983,19 +3987,19 @@ Pyrite
 #               -time 30 year in 15
 Organic_C
  -start
-1   REM      Additive Monod kinetics for SOC (sediment organic carbon)
-2   REM      Electron acceptors: O2, NO3, and SO4
+1 REM Additive Monod kinetics for SOC (sediment organic carbon)
+2 REM Electron acceptors: O2, NO3, and SO4
 
-10  if (M <= 0) THEN GOTO 200
-20  mO2   = MOL("O2")
-30  mNO3  = TOT("N(5)")
-40  mSO4  = TOT("S(6)")
-50  k_O2  = 1.57e-9    # 1/sec
-60  k_NO3 = 1.67e-11   # 1/sec
-70  k_SO4 = 1.e-13     # 1/sec
-80  rate  = k_O2 * mO2/(2.94e-4 + mO2)
-90  rate  = rate + k_NO3 * mNO3/(1.55e-4 + mNO3)
-100 rate  = rate + k_SO4 * mSO4/(1.e-4 + mSO4)
+10 if (M <= 0) THEN GOTO 200
+20 mO2 = MOL("O2")
+30 mNO3 = TOT("N(5)")
+40 mSO4 = TOT("S(6)")
+50 k_O2 = 1.57e-9 # 1/sec
+60 k_NO3 = 1.67e-11 # 1/sec
+70 k_SO4 = 1.e-13 # 1/sec
+80 rate = k_O2 * mO2/(2.94e-4 + mO2)
+90 rate = rate + k_NO3 * mNO3/(1.55e-4 + mNO3)
+100 rate = rate + k_SO4 * mSO4/(1.e-4 + mSO4)
 110 moles = rate * M * (M/M0) * TIME
 200 SAVE moles
  -end
@@ -4016,14 +4020,14 @@ Organic_C
 #               -time 0.5 day in 10
 Pyrolusite
   -start
-10  if (M <= 0) THEN GOTO 200
-20  sr_pl = SR("Pyrolusite")
-30  if (sr_pl > 1) THEN GOTO 100
-40  REM sr_pl <= 1, undersaturated
-50  Fe_t = TOT("Fe(2)")
-60  if Fe_t < 1e-8 then goto 200
-70  moles = 6.98e-5 * Fe_t  * (M/M0)^0.67 * TIME * (1 - sr_pl)
-80  GOTO 200
+10 if (M <= 0) THEN GOTO 200
+20 sr_pl = SR("Pyrolusite")
+30 if (sr_pl > 1) THEN GOTO 100
+40 REM sr_pl <= 1, undersaturated
+50 Fe_t = TOT("Fe(2)")
+60 if Fe_t < 1e-8 then goto 200
+70 moles = 6.98e-5 * Fe_t * (M/M0)^0.67 * TIME * (1 - sr_pl)
+80 GOTO 200
 100 REM sr_pl > 1, supersaturated
 110 moles = 2e-3 * 6.98e-5 * (1 - sr_pl) * TIME
 200 SAVE moles * SOLN_VOL

From 92562d5d331295e5eb67e7b4fbd32cb3616a0c45 Mon Sep 17 00:00:00 2001
From: David Parkhurst <dlparkhurst@gmail.com>
Date: Sun, 19 May 2024 22:32:41 -0600
Subject: [PATCH 166/384] lsp of databases, changed alk of e- to 1.0 in all
 databases, modified sit.dat

---
 RELEASE.TXT | 11 +++++++++++
 1 file changed, 11 insertions(+)

diff --git a/RELEASE.TXT b/RELEASE.TXT
index 92a3d4aa..3d5ca8e4 100644
--- a/RELEASE.TXT
+++ b/RELEASE.TXT
@@ -1,4 +1,15 @@
 Version @PHREEQC_VER@: @PHREEQC_DATE@
+
+  	-----------------
+	May 18, 2024
+  	-----------------
+	DATABASES:
+	sit.dat was updated to version 12a (Aug 22, 2023) from www.thermochimie-tdb.com.
+
+	Amm.dat, iso.dat, llnl.dat, minteq.dat, minteq.v4.dat, phreeqc.dat, 
+	phreeqc_rates.dat, pitzer.dat. Tipping_Hurley.dat, and wateq4f.dat were 
+	reformatted by using the lsp utility by David Kinniburgh from phreeplot.org.
+
   	-----------------
 	May 3, 2024
   	-----------------

From 939517fc0818ddae742ce4462d88b1c0e0242db9 Mon Sep 17 00:00:00 2001
From: David Parkhurst <dlparkhurst@gmail.com>
Date: Wed, 22 May 2024 20:45:16 -0600
Subject: [PATCH 167/384] Tonys changes to Br in phreeqc.dat, amm.dat, and
 pitzer.dat. New test case NaK_ClBr.

---
 Amm.dat     | 9 +++++----
 phreeqc.dat | 8 ++++----
 pitzer.dat  | 9 ++++-----
 3 files changed, 13 insertions(+), 13 deletions(-)

diff --git a/Amm.dat b/Amm.dat
index 8c8c4701..2ae946d5 100644
--- a/Amm.dat
+++ b/Amm.dat
@@ -1,6 +1,6 @@
-# File 1 = C:\GitPrograms\phreeqc3-1\database\Amm.dat, 17/05/2024  14:30, 1947 lines, 55811 bytes, md5=f11f0d8a8ca35e2b27e82514f241db82
-# Created 17 May 2024 14:30:37
-# c:\3rdParty\lsp\lsp.exe  -f2 -k="asis" -ts "Amm.dat"
+# File 1 = C:\GitPrograms\phreeqc3-1\database\Amm.dat, 22/05/2024  19:38, 1948 lines, 55817 bytes, md5=78b3659799b73ddca128328b6ee7533b
+# Created 22 May 2024 19:55:37
+# C:\3rdParty\lsp\lsp.exe -f2 -k=asis -ts Amm.dat
 
 # PHREEQC.DAT for calculating temperature and pressure dependence of reactions, and the specific conductance and viscosity of the solution. Based on:
 #   diffusion coefficients and molal volumina of aqueous species, solubility and volume of minerals, and critical temperatures and pressures of gases in Peng-Robinson's EOS.
@@ -176,7 +176,7 @@ Br- = Br-
 	-gamma 3 0
 	-Vm 6.72 2.85 4.21 -3.14 1.38 0 -9.56e-2 7.08 -1.56e-3 1
 	-viscosity -1.15e-2 -5.75e-2 5.72e-2 1.46e-2 0.116 0.9295 0.82
-	-dw 2.01e-9 139 2.94 0 1.304
+	-dw 2.09e-9 208 3.5 0 0.5737
 Zn+2 = Zn+2
 	-gamma 5 0
 	-Vm -1.96 -10.4 14.3 -2.35 1.46 5 -1.43 24 1.67e-2 1.11
@@ -1887,6 +1887,7 @@ Pyrolusite
 200 SAVE moles * SOLN_VOL
   -end
 
+END
 # =============================================================================================
 #(a) means amorphous. (d) means disordered, or less crystalline.
 #(14A) refers to 14 angstrom spacing of clay planes. FeS(ppt),
diff --git a/phreeqc.dat b/phreeqc.dat
index 5fe91c4a..c8e0f4c7 100644
--- a/phreeqc.dat
+++ b/phreeqc.dat
@@ -1,6 +1,6 @@
-# File 1 = C:\GitPrograms\phreeqc3-1\database\phreeqc.dat, 07/05/2024  14:37, 1961 lines, 56151 bytes, md5=996b3d979d94f4baeb9d27addf2b91a4
-# Created 17 May 2024 14:30:43
-# c:\3rdParty\lsp\lsp.exe  -f2 -k="asis" -ts "phreeqc.dat"
+# File 1 = C:\GitPrograms\phreeqc3-1\database\Amm.dat, 22/05/2024  19:38, 1948 lines, 55817 bytes, md5=78b3659799b73ddca128328b6ee7533b
+# Created 22 May 2024 19:55:37
+# C:\3rdParty\lsp\lsp.exe -f2 -k=asis -ts Amm.dat
 
 # PHREEQC.DAT for calculating temperature and pressure dependence of reactions, and the specific conductance and viscosity of the solution. Based on:
 #   diffusion coefficients and molal volumina of aqueous species, solubility and volume of minerals, and critical temperatures and pressures of gases in Peng-Robinson's EOS.
@@ -177,7 +177,7 @@ Br- = Br-
 	-gamma 3 0
 	-Vm 6.72 2.85 4.21 -3.14 1.38 0 -9.56e-2 7.08 -1.56e-3 1
 	-viscosity -1.15e-2 -5.75e-2 5.72e-2 1.46e-2 0.116 0.9295 0.82
-	-dw 2.01e-9 139 2.94 0 1.304
+	-dw 2.09e-9 208 3.5 0 0.5737
 Zn+2 = Zn+2
 	-gamma 5 0
 	-Vm -1.96 -10.4 14.3 -2.35 1.46 5 -1.43 24 1.67e-2 1.11
diff --git a/pitzer.dat b/pitzer.dat
index 66e86614..c77909a7 100644
--- a/pitzer.dat
+++ b/pitzer.dat
@@ -1,6 +1,6 @@
-# File 1 = C:\GitPrograms\phreeqc3-1\database\pitzer.dat, 07/05/2024  14:37, 1032 lines, 37439 bytes, md5=8c8a391e10b8f6a9fabafe33d779565e
-# Created 17 May 2024 14:30:44
-# c:\3rdParty\lsp\lsp.exe  -f2 -k="asis" -ts "pitzer.dat"
+# File 1 = C:\GitPrograms\phreeqc3-1\database\pitzer.dat, 22/05/2024  19:46, 1033 lines, 38088 bytes, md5=d70476773ed110a269ebbcaf334f1133
+# Created 22 May 2024 19:49:25
+# C:\3rdParty\lsp\lsp.exe -f2 -k=asis -ts pitzer.dat
 
 # Pitzer.DAT for calculating temperature and pressure dependence of reactions, and the specific conductance and viscosity of the solution, using
 #   diffusion coefficients of species, molal volumina of aqueous species and minerals, and critical temperatures and pressures of gases used in Peng-Robinson's EOS.
@@ -108,7 +108,7 @@ B(OH)3 = B(OH)3
 Br- = Br-
 	-Vm 6.72 2.85 4.21 -3.14 1.38 0 -9.56e-2 7.08 -1.56e-3 1
 	-viscosity -1.16e-2 -5.23e-2 5.54e-2 1.22e-2 0.119 0.9969 0.818
-	-dw 2.01e-9 139 2.949 0 1.321
+	-dw 2.09e-9 208 3.5 0 0.5737
 H4SiO4 = H4SiO4
 	-Vm 10.5 1.7 20 -2.7 0.1291 # supcrt  2*H2O in a1
 	-dw 1.1e-9
@@ -972,7 +972,6 @@ KOH      K+    1  OH-    1
 HCl      H+    1  Cl-    1
 H2SO4    H+    2  SO4-2  1
 HBr      H+    1  Br-    1
-
 END
 
 # For the reaction aA + bB = cC + dD,

From e39a5d3c5e703dbad6f91400acee67bb270de636 Mon Sep 17 00:00:00 2001
From: David Parkhurst <dlparkhurst@gmail.com>
Date: Fri, 24 May 2024 02:02:32 -0600
Subject: [PATCH 168/384] fixed Br- in phreeqc_rates.dat

---
 phreeqc_rates.dat | 208 +++++++++++++++++++++++-----------------------
 1 file changed, 104 insertions(+), 104 deletions(-)

diff --git a/phreeqc_rates.dat b/phreeqc_rates.dat
index 96df4d41..d11dd870 100644
--- a/phreeqc_rates.dat
+++ b/phreeqc_rates.dat
@@ -1,6 +1,6 @@
-# File 1 = C:\GitPrograms\phreeqc3-1\database\phreeqc_rates.dat, 16/05/2024  09:28, 3160 lines, 110660 bytes, md5=d5a6c0cc3a36342ad14ea953f26a23ec
-# Created 17 May 2024 14:30:43
-# c:\3rdParty\lsp\lsp.exe  -f2 -k="asis" -ts "phreeqc_rates.dat"
+# File 1 = C:\GitPrograms\phreeqc3-1\database\phreeqc_rates.dat, 24/05/2024  01:41, 3147 lines, 110328 bytes, md5=7fc916311a573d0ad7ce880f996a9bbf
+# Created 24 May 2024 01:58:45
+# C:\3rdParty\lsp\lsp.exe -f2 -k=asis -ts phreeqc_rates.dat
 
 # PHREEQC.DAT for calculating temperature and pressure dependence of reactions, and the specific conductance and viscosity of the solution. Augmented with kinetic rates for minerals from compilations. Based on:
 #   diffusion coefficients and molal volumina of aqueous species, solubility and volume of minerals, and critical temperatures and pressures of gases in Peng-Robinson's EOS.
@@ -62,7 +62,7 @@ Oxg         Oxg     0   Oxg             32      #   O2  gas
 Mtg         Mtg     0   Mtg             16.032  #   CH4 gas
 Sg          H2Sg    0   H2Sg            32.064  #   H2S gas
 Ntg         Ntg     0   Ntg             28.0134 #   N2  gas
-	
+
 SOLUTION_SPECIES
 H+ = H+
 	-gamma 9 0
@@ -177,7 +177,7 @@ Br- = Br-
 	-gamma 3 0
 	-Vm 6.72 2.85 4.21 -3.14 1.38 0 -9.56e-2 7.08 -1.56e-3 1
 	-viscosity -1.15e-2 -5.75e-2 5.72e-2 1.46e-2 0.116 0.9295 0.82
-	-dw 2.01e-9 139 2.94 0 1.304
+	-dw 2.09e-9 208 3.5 0 0.5737
 Zn+2 = Zn+2
 	-gamma 5 0
 	-Vm -1.96 -10.4 14.3 -2.35 1.46 5 -1.43 24 1.67e-2 1.11
@@ -1575,27 +1575,27 @@ SURFACE_SPECIES
 	Hfo_wOH + H4SiO4 = Hfo_wHSiO4-2 + 2 H+ + H2O; log_K -11.69
 
 MEAN_GAMMAS
-CaCl2    Ca+2  1  Cl-    2
-CaSO4    Ca+2  1  SO4-2  1
-CaCO3    Ca+2  1  CO3-2  1
-Ca(OH)2  Ca+2  1  OH-    2
-MgCl2    Mg+2  1  Cl-    2
-MgSO4    Mg+2  1  SO4-2  1
-MgCO3    Mg+2  1  CO3-2  1
-Mg(OH)2  Mg+2  1  OH-    2
-NaCl     Na+   1  Cl-    1
-Na2SO4   Na+   2  SO4-2  1
-NaHCO3   Na+   1  HCO3-  1
-Na2CO3   Na+   2  CO3-2  1
-NaOH     Na+   1  OH-    1
-KCl      K+    1  Cl-    1
-K2SO4    K+    2  SO4-2  1
-HCO3     K+    1  HCO3-  1
-K2CO3    K+    2  CO3-2  1
-KOH      K+    1  OH-    1
-HCl      H+    1  Cl-    1
-H2SO4    H+    2  SO4-2  1
-HBr      H+    1  Br-    1
+CaCl2 Ca+2 1 Cl- 2
+CaSO4 Ca+2 1 SO4-2 1
+CaCO3 Ca+2 1 CO3-2 1
+Ca(OH)2 Ca+2 1 OH- 2
+MgCl2 Mg+2 1 Cl- 2
+MgSO4 Mg+2 1 SO4-2 1
+MgCO3 Mg+2 1 CO3-2 1
+Mg(OH)2 Mg+2 1 OH- 2
+NaCl Na+ 1 Cl- 1
+Na2SO4 Na+ 2 SO4-2 1
+NaHCO3 Na+ 1 HCO3- 1
+Na2CO3 Na+ 2 CO3-2 1
+NaOH Na+ 1 OH- 1
+KCl K+ 1 Cl- 1
+K2SO4 K+ 2 SO4-2 1
+HCO3 K+ 1 HCO3- 1
+K2CO3 K+ 2 CO3-2 1
+KOH K+ 1 OH- 1
+HCl H+ 1 Cl- 1
+H2SO4 H+ 2 SO4-2 1
+HBr H+ 1 Br- 1
 
 RATES
 
@@ -2512,113 +2512,113 @@ RATE_PARAMETERS_PK
 #               Acid                    Neutral         Base
 #               log K   E       n(H+)   log K   E       log K   E       n(OH-)
 #               ================================================================
-Quartz          -30     0       0       -13.4   90.9    -30     0       0       # Table 4
+Quartz -30 0 0 -13.4 90.9 -30 0 0 # Table 4
 #
-SiO2(a)         -30     0       0       -12.31  76      -30     0       0       # Table 6
-Cristobalite    -30     0       0       -12.31  65      -30     0       0
+SiO2(a) -30 0 0 -12.31 76 -30 0 0 # Table 6
+Cristobalite -30 0 0 -12.31 65 -30 0 0
 #
-Albite          -10.16  65      0.317   -12.56  65      -15.6   66.5    -0.471  # Table 1
-Oligoclase      -9.67   65      0.457   -11.84  69.8    -30     0       0       # Table 13
-Andesine        -8.88   53.5    0.541   -11.47  57.4    -30     0       0
-Labradorite     -7.87   42.1    0.626   -10.91  45.2    -30     0       0
-Bytownite       -5.85   29.3    1.018   -9.82   31.5    -30     0       0
-Anorthite       -3.5    16.6    1.411   -9.12   17.8    -30     0       0
+Albite -10.16 65 0.317 -12.56 65 -15.6 66.5 -0.471 # Table 1
+Oligoclase -9.67 65 0.457 -11.84 69.8 -30 0 0 # Table 13
+Andesine -8.88 53.5 0.541 -11.47 57.4 -30 0 0
+Labradorite -7.87 42.1 0.626 -10.91 45.2 -30 0 0
+Bytownite -5.85 29.3 1.018 -9.82 31.5 -30 0 0
+Anorthite -3.5 16.6 1.411 -9.12 17.8 -30 0 0
 #
-K-feldspar      -10.06  51.7    0.5     -12.41  38      -21.2   94.1    -0.823  # Table 14
+K-feldspar -10.06 51.7 0.5 -12.41 38 -21.2 94.1 -0.823 # Table 14
 #
-Nepheline       -2.73   62.9    1.13    -8.56   65.4    -10.76  37.8    -0.2    # Table 18
-Leucite         -6      132.2   0.7     -9.2    75.5    -10.66  56.6    -0.2
+Nepheline -2.73 62.9 1.13 -8.56 65.4 -10.76 37.8 -0.2 # Table 18
+Leucite -6 132.2 0.7 -9.2 75.5 -10.66 56.6 -0.2
 #
-Forsterite      -6.85   67.2    0.47    -10.64  79      -30     0       0       # Table 23
-Fayalite        -4.8    94.4    0       -12.8   94.4    -30     0       0
-Almandine       -5.2    94.4    1       -10.7   103.8   -13.71  37.8    -0.35
-Grossular       -5.1    85      1       -10.7   103.8   -30     0       0
-Andradite       -5.2    94.4    1       -10.7   103.8   -30     0       0
-Kyanite         -10.17  -53.9   1.268   -17.44  53.9    -30     0       0
-Staurolite      -6.9    18.9    1       -12.2   56.6    -14.9   47.2    -0.3
-Epidote         -10.6   71.1    0.338   -11.99  70.7    -17.33  79.1    -0.556
-Zoisite         -7.5    66.1    0.5     -11.2   66.1    -30     0       0
+Forsterite -6.85 67.2 0.47 -10.64 79 -30 0 0 # Table 23
+Fayalite -4.8 94.4 0 -12.8 94.4 -30 0 0
+Almandine -5.2 94.4 1 -10.7 103.8 -13.71 37.8 -0.35
+Grossular -5.1 85 1 -10.7 103.8 -30 0 0
+Andradite -5.2 94.4 1 -10.7 103.8 -30 0 0
+Kyanite -10.17 -53.9 1.268 -17.44 53.9 -30 0 0
+Staurolite -6.9 18.9 1 -12.2 56.6 -14.9 47.2 -0.3
+Epidote -10.6 71.1 0.338 -11.99 70.7 -17.33 79.1 -0.556
+Zoisite -7.5 66.1 0.5 -11.2 66.1 -30 0 0
 #
-Cordierite      -3.8    113.3   1       -11.2   28.3    -30     0       0       # Table 25
-Tourmaline      -6.5    75.5    1       -11.2   85      -30     0       0
+Cordierite -3.8 113.3 1 -11.2 28.3 -30 0 0 # Table 25
+Tourmaline -6.5 75.5 1 -11.2 85 -30 0 0
 #
-augite          -6.82   78      0.7     -11.97  78      -30     0       0       # Table 26
-bronzite        -8.3    47.2    0.65    -11.7   66.1    -30     0       0
-diopside        -6.36   96.1    0.71    -11.11  40.6    -30     0       0
-enstatite       -9.02   80      0.6     -12.72  80      -30     0       0
-jadeite         -6      132.2   0.7     -9.5    94.4    -30     0       0
-spodumene       -4.6    94.4    0.7     -9.3    66.1    -30     0       0
-wollastonite    -5.37   54.7    0.4     -8.88   54.7    -30     0       0
+augite -6.82 78 0.7 -11.97 78 -30 0 0 # Table 26
+bronzite -8.3 47.2 0.65 -11.7 66.1 -30 0 0
+diopside -6.36 96.1 0.71 -11.11 40.6 -30 0 0
+enstatite -9.02 80 0.6 -12.72 80 -30 0 0
+jadeite -6 132.2 0.7 -9.5 94.4 -30 0 0
+spodumene -4.6 94.4 0.7 -9.3 66.1 -30 0 0
+wollastonite -5.37 54.7 0.4 -8.88 54.7 -30 0 0
 #
-anthophyllite   -11.94  51      0.44    -14.24  51      -30     0       0       # Table 27
-glaucophane     -5.6    85      0.7     -10.1   94.4    -30     0       0
-hornblende      -7      75.5    0.6     -10.3   94.4    -30     0       0
-riebeckite      -7.7    56.6    0.7     -12.2   47.2    -30     0       0
-tremolite       -8.4    18.9    0.7     -10.6   94.4    -30     0       0
+anthophyllite -11.94 51 0.44 -14.24 51 -30 0 0 # Table 27
+glaucophane -5.6 85 0.7 -10.1 94.4 -30 0 0
+hornblende -7 75.5 0.6 -10.3 94.4 -30 0 0
+riebeckite -7.7 56.6 0.7 -12.2 47.2 -30 0 0
+tremolite -8.4 18.9 0.7 -10.6 94.4 -30 0 0
 #
-biotite         -9.84   22      0.525   -12.55  22      -30     0       0       # Table 28
-glauconite      -4.8    85      0.7     -9.1    85      -30     0       0
-muscovite       -11.85  22      0.37    -13.55  22      -14.55  22      -0.22
-muscovite       -30     0       0       -13     22      -30     0       0
-paragonite      -30     0       0       -13     22      -30     0       0
-phlogopite      -30     0       0       -12.4   29      -30     0       0
-pyrophyllite    -30     0       0       -12.4   29      -30     0       0
+biotite -9.84 22 0.525 -12.55 22 -30 0 0 # Table 28
+glauconite -4.8 85 0.7 -9.1 85 -30 0 0
+muscovite -11.85 22 0.37 -13.55 22 -14.55 22 -0.22
+muscovite -30 0 0 -13 22 -30 0 0
+paragonite -30 0 0 -13 22 -30 0 0
+phlogopite -30 0 0 -12.4 29 -30 0 0
+pyrophyllite -30 0 0 -12.4 29 -30 0 0
 #
-kaolinite       -11.31  65.9    0.777   -13.18  22.2    -17.05  17.9    -0.472  # Table 29
-montmorillonite -12.71  48      0.22    -14.41  48      -14.41  48      -0.13   # Montmorillonite, K0.318(Si3.975Al0.025)(Al1.509Fe0.205Mg0.283)(OH)2. 
-smectite        -10.98  23.6    0.34    -12.78  35      -16.52  58.9    -0.4    # Smectite, K0.04Ca0.5(Al2.8Fe0.53Mg0.7)(Si7.65Al0.35)O20(OH)4. 
+kaolinite -11.31 65.9 0.777 -13.18 22.2 -17.05 17.9 -0.472 # Table 29
+montmorillonite -12.71 48 0.22 -14.41 48 -14.41 48 -0.13 # Montmorillonite, K0.318(Si3.975Al0.025)(Al1.509Fe0.205Mg0.283)(OH)2.
+smectite -10.98 23.6 0.34 -12.78 35 -16.52 58.9 -0.4 # Smectite, K0.04Ca0.5(Al2.8Fe0.53Mg0.7)(Si7.65Al0.35)O20(OH)4.
 #
-lizardite       -5.7    75.5    0.8     -12.4   56.6    -30     0       0       # Table 30
-chrysotile      -30     0       0       -12     73.5    -13.58  73.5    -0.23
-chlorite(14A)   -11.11  88      0.5     -12.52  88      -30     0       0
-talc            -30     0       0       -12     42      -30     0       0
-prehnite        -10.66  80.5    0.256   -13.16  93.4    -14.86  93.4    -0.2
+lizardite -5.7 75.5 0.8 -12.4 56.6 -30 0 0 # Table 30
+chrysotile -30 0 0 -12 73.5 -13.58 73.5 -0.23
+chlorite(14A) -11.11 88 0.5 -12.52 88 -30 0 0
+talc -30 0 0 -12 42 -30 0 0
+prehnite -10.66 80.5 0.256 -13.16 93.4 -14.86 93.4 -0.2
 #
-goethite        -30     0       0       -7.94   86.5    -30     0       0       # Table 31
-hematite        -9.39   66.2    1       -14.6   66.2    -30     0       0
-magnetite       -8.59   18.6    0.279   -10.78  18.6    -30     0       0
-ilmenite        -8.35   37.9    0.421   -11.16  37.9    -30     0       0
-uraninite       -30     0       0       -7.98   32      -30     0       0
+goethite -30 0 0 -7.94 86.5 -30 0 0 # Table 31
+hematite -9.39 66.2 1 -14.6 66.2 -30 0 0
+magnetite -8.59 18.6 0.279 -10.78 18.6 -30 0 0
+ilmenite -8.35 37.9 0.421 -11.16 37.9 -30 0 0
+uraninite -30 0 0 -7.98 32 -30 0 0
 #
-brucite         -4.73   59      0.5     -8.24   42      -30     0       0       # Table 32
-gibbsite        -7.65   47.5    0.992   -11.5   61.2    -16.65  80.1    -0.784
-diaspore        -30     0       0       -13.33  47.5    -23.6   47.5    -1.503
+brucite -4.73 59 0.5 -8.24 42 -30 0 0 # Table 32
+gibbsite -7.65 47.5 0.992 -11.5 61.2 -16.65 80.1 -0.784
+diaspore -30 0 0 -13.33 47.5 -23.6 47.5 -1.503
 #
-anglesite       -5.58   31.3    0.298   -6.5    31.3    -30     0       0       # Table 34
-anhydrite       -30     0       0       -3.19   14.3    -30     0       0
-gypsum          -30     0       0       -2.79   0       -30     0       0
-barite          -6.9    30.8    0.22    -7.9    30.8    -30     0       0
-celestite       -5.66   23.8    0.109   -30     0       -30     0       0
+anglesite -5.58 31.3 0.298 -6.5 31.3 -30 0 0 # Table 34
+anhydrite -30 0 0 -3.19 14.3 -30 0 0
+gypsum -30 0 0 -2.79 0 -30 0 0
+barite -6.9 30.8 0.22 -7.9 30.8 -30 0 0
+celestite -5.66 23.8 0.109 -30 0 -30 0 0
 #
-hydroxyapatite  -4.29   250     0.171   -6      250     -30     0       0       # Table 36
-fluorapatite    -3.73   250     0.613   -8      250     -30     0       0
+hydroxyapatite -4.29 250 0.171 -6 250 -30 0 0 # Table 36
+fluorapatite -3.73 250 0.613 -8 250 -30 0 0
 #
-halite          -30     0       0       -0.21   7.4     -30     0       0       # Table 37
-fluorite        -7.14   73      1       -13.79  73      -30     0       0
+halite -30 0 0 -0.21 7.4 -30 0 0 # Table 37
+fluorite -7.14 73 1 -13.79 73 -30 0 0
 #
 #               Acid                    Neutral         P_CO2
 #               log K   E       n(H+)   log K   E       log K   E       n(P_CO2)        Table
 #               ================================================================================
-calcite         -0.3    14.4    1       -5.81   23.5    -3.48   35.4    1               33      # specify Table number for P_CO2^n(P_CO2)
-dawsonite       -30     0       0       -7      62.8    -30     0       0               33
-dolomite(d)     -3.19   36.1    0.5     -7.53   52.2    -5.11   34.8    0.5             33
-dolomite        -3.76   56.7    0.5     -8.6    95.3    -5.37   45.7    0.5             33
-magnesite       -6.38   14.4    1       -9.34   23.5    -5.22   62.8    1               33
+calcite -0.3 14.4 1 -5.81 23.5 -3.48 35.4 1 33 # specify Table number for P_CO2^n(P_CO2)
+dawsonite -30 0 0 -7 62.8 -30 0 0 33
+dolomite(d) -3.19 36.1 0.5 -7.53 52.2 -5.11 34.8 0.5 33
+dolomite -3.76 56.7 0.5 -8.6 95.3 -5.37 45.7 0.5 33
+magnesite -6.38 14.4 1 -9.34 23.5 -5.22 62.8 1 33
 #
 #               Acid and Fe+3                           Neutral and O2                  Base
 #               log K   E       n(H+)   n(Fe+3) log K   E       n(O2)   log K   E       n(OH-)  Table
 #               =========================================================================================
-pyrite          -7.52   56.9    -0.5    0.5     -4.55   56.9    0.5     -30     0       0       35      # specify Table number for Fe+3 and O2
-pyrrhotite(Mc)  -8.04   50.8    -0.597  0.355   -30     0       0       -30     0       0       35
-pyrrhotite(Hx)  -6.79   63      -0.09   0.356   -30     0       0       -30     0       0       35
-As2S3(a)        -30     0       0       0       -9.83   8.7     0.18    -17.39  8.7     -1.208  35
+pyrite -7.52 56.9 -0.5 0.5 -4.55 56.9 0.5 -30 0 0 35 # specify Table number for Fe+3 and O2
+pyrrhotite(Mc) -8.04 50.8 -0.597 0.355 -30 0 0 -30 0 0 35
+pyrrhotite(Hx) -6.79 63 -0.09 0.356 -30 0 0 -30 0 0 35
+As2S3(a) -30 0 0 0 -9.83 8.7 0.18 -17.39 8.7 -1.208 35
 
 RATE_PARAMETERS_SVD
 #               Table 4: E's                                    Table 3: H+-reaction                            H2O-reaction                                            CO2-reaction    Organic_acids           OH--reaction                                                            Table 5
 #               H+      H2O     CO2     Organic acids   OH-     pkH     nH      yAl     CAl     xBC     CBC     pkH2O   yAl     CAl     xBC     CBC     zSi     CSi     pkCO2   nCO2    pkOrg   nOrg    COrg    pkOH-   wOH-    yAl     CAl     xBC     CBC     zSi     CSi     #       Num     Mineral Formula
 #               =================================================================================================================================================================================================================================================================================================
-Albite          3350    2500    1680    1200            3100    14.6    0.5     0.4     0.4     0.4     0.5     16.8    0.15    4       0.15    200     3       900     16.05   0.6     14.7    0.5     5       15.4    0.3     0.1     12      0.5     5       3       900     #       1.6     Albite  NaAlSi3O8
-Quartz          3890    0       2200    2000            3320    18.4    0.3     0.3     5       0       500     17.8    0       5       0       5000    4       900     18      0.5     16.3    0.5     5       14.1    0.3     0.4     200     0       5000    1       900     #       8.3     Quartz  SiO2
+Albite 3350 2500 1680 1200 3100 14.6 0.5 0.4 0.4 0.4 0.5 16.8 0.15 4 0.15 200 3 900 16.05 0.6 14.7 0.5 5 15.4 0.3 0.1 12 0.5 5 3 900 # 1.6 Albite NaAlSi3O8
+Quartz 3890 0 2200 2000 3320 18.4 0.3 0.3 5 0 500 17.8 0 5 0 5000 4 900 18 0.5 16.3 0.5 5 14.1 0.3 0.4 200 0 5000 1 900 # 8.3 Quartz SiO2
 
 
 RATE_PARAMETERS_HERMANSKA

From b3aa6834f5840bcfd5df4e6b54207c79ed962f03 Mon Sep 17 00:00:00 2001
From: "Charlton, Scott R" <charlton@usgs.gov>
Date: Fri, 24 May 2024 20:20:57 -0600
Subject: [PATCH 169/384] [phreeqc3] Updated ctest outputs

---
 ex1.out    |  188 +-
 ex10.out   | 5556 ++++++++++++++++++++++++++--------------------------
 ex10.sel   | 1240 ++++++------
 ex11.out   |    2 +-
 ex12.out   |    2 +-
 ex12a.out  |    2 +-
 ex13a.out  |    2 +-
 ex13ac.out |    2 +-
 ex13b.out  |    2 +-
 ex13c.out  |    2 +-
 ex14.out   |  530 ++---
 ex14.sel   |  402 ++--
 ex16.out   |  180 +-
 ex17.out   |    5 +-
 ex17b.out  |   49 +-
 ex18.out   |  336 ++--
 ex19.out   |    2 +-
 ex19b.out  |    2 +-
 ex2.out    |    2 +-
 ex21.out   |    6 +-
 ex22.out   |    2 +-
 ex2b.out   |    2 +-
 ex3.out    |  554 +++---
 ex4.out    |   14 +-
 ex5.out    |  876 ++++-----
 ex5.sel    |   12 +-
 ex6.out    |    2 +-
 ex7.out    | 1566 +++++++--------
 ex7.sel    |   52 +-
 ex8.out    |    2 +-
 ex9.out    |    2 +-
 31 files changed, 5797 insertions(+), 5799 deletions(-)

diff --git a/ex1.out b/ex1.out
index 0b4be6c4..1e5dee3b 100644
--- a/ex1.out
+++ b/ex1.out
@@ -13,7 +13,7 @@ Reading data base.
 	EXCHANGE_SPECIES
 	SURFACE_MASTER_SPECIES
 	SURFACE_SPECIES
-	CALCULATE_VALUES
+	MEAN_GAMMAS
 	RATES
 	END
 ------------------------------------
@@ -121,21 +121,21 @@ Initial solution 1.	SEAWATER FROM NORDSTROM AND OTHERS (1979)
 
                                        pH  =   8.220    
                                        pe  =   8.451    
-      Specific Conductance (µS/cm,  25°C)  = 52855
+      Specific Conductance (µS/cm,  25°C)  = 52856
                           Density (g/cm³)  =   1.02328
                                Volume (L)  =   1.01278
-                        Viscosity (mPa s)  =   0.96027
+                        Viscosity (mPa s)  =   0.96029
                         Activity of water  =   0.981
                  Ionic strength (mol/kgw)  =   6.704e-01
                        Mass of water (kg)  =   1.000e+00
-                    Total carbon (mol/kg)  =   2.240e-03
-                       Total CO2 (mol/kg)  =   2.240e-03
+                    Total carbon (mol/kg)  =   2.238e-03
+                       Total CO2 (mol/kg)  =   2.238e-03
                          Temperature (°C)  =  25.00
                   Electrical balance (eq)  =   7.936e-04
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.07
                                Iterations  =   7
                                   Total H  = 1.110148e+02
-                                  Total O  = 5.563072e+01
+                                  Total O  = 5.563071e+01
 
 ---------------------------------Redox couples---------------------------------
 
@@ -149,50 +149,50 @@ Initial solution 1.	SEAWATER FROM NORDSTROM AND OTHERS (1979)
                                                Log       Log       Log    mole V
    Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
-   OH-             2.703e-06   1.647e-06    -5.568    -5.783    -0.215     -2.64
+   OH-             2.703e-06   1.647e-06    -5.568    -5.783    -0.215     -2.63
    H+              7.981e-09   6.026e-09    -8.098    -8.220    -0.122      0.00
    H2O             5.551e+01   9.806e-01     1.744    -0.008     0.000     18.07
-C(4)          2.240e-03
-   HCO3-           1.520e-03   1.027e-03    -2.818    -2.988    -0.170     25.99
-   MgHCO3+         2.745e-04   1.727e-04    -3.562    -3.763    -0.201      5.82
-   NaHCO3          2.221e-04   3.024e-04    -3.653    -3.519     0.134     31.73
-   MgCO3           9.394e-05   1.096e-04    -4.027    -3.960     0.067    -17.09
-   CaHCO3+         4.703e-05   3.256e-05    -4.328    -4.487    -0.160      9.96
-   CO3-2           3.835e-05   7.992e-06    -4.416    -5.097    -0.681     -0.52
-   CaCO3           2.859e-05   3.336e-05    -4.544    -4.477     0.067    -14.60
-   CO2             1.281e-05   1.419e-05    -4.892    -4.848     0.044     34.43
-   KHCO3           2.929e-06   2.972e-06    -5.533    -5.527     0.006     41.03
-   UO2(CO3)3-4     1.257e-08   1.167e-10    -7.901    -9.933    -2.032     (0)  
-   UO2(CO3)2-2     1.788e-09   5.550e-10    -8.748    -9.256    -0.508     (0)  
-   MnCO3           2.657e-10   3.100e-10    -9.576    -9.509     0.067     (0)  
-   MnHCO3+         6.735e-11   4.469e-11   -10.172   -10.350    -0.178     (0)  
-   UO2CO3          7.271e-12   8.484e-12   -11.138   -11.071     0.067     (0)  
-   (CO2)2          3.166e-12   3.694e-12   -11.500   -11.432     0.067     68.87
-   FeCO3           1.840e-20   2.147e-20   -19.735   -19.668     0.067     (0)  
-   FeHCO3+         1.541e-20   1.150e-20   -19.812   -19.939    -0.127     (0)  
+C(4)          2.238e-03
+   HCO3-           1.541e-03   1.041e-03    -2.812    -2.983    -0.170     25.99
+   MgHCO3+         2.782e-04   1.751e-04    -3.556    -3.757    -0.201      5.82
+   NaHCO3          2.252e-04   3.066e-04    -3.647    -3.513     0.134     31.73
+   MgCO3           9.523e-05   1.111e-04    -4.021    -3.954     0.067    -17.09
+   CO3-2           3.888e-05   8.103e-06    -4.410    -5.091    -0.681     -0.52
+   CaCO3           2.908e-05   3.393e-05    -4.536    -4.469     0.067    -14.60
+   CaHCO3+         1.446e-05   1.001e-05    -4.840    -5.000    -0.160    122.92
+   CO2             1.299e-05   1.438e-05    -4.886    -4.842     0.044     34.43
+   KHCO3           2.969e-06   3.013e-06    -5.527    -5.521     0.006     41.03
+   UO2(CO3)3-4     1.259e-08   1.169e-10    -7.900    -9.932    -2.032     (0)  
+   UO2(CO3)2-2     1.767e-09   5.484e-10    -8.753    -9.261    -0.508     (0)  
+   MnCO3           2.690e-10   3.139e-10    -9.570    -9.503     0.067     (0)  
+   MnHCO3+         6.820e-11   4.526e-11   -10.166   -10.344    -0.178     (0)  
+   UO2CO3          7.086e-12   8.269e-12   -11.150   -11.083     0.067     (0)  
+   (CO2)2          3.254e-12   3.797e-12   -11.488   -11.421     0.067     68.87
+   FeCO3           1.866e-20   2.177e-20   -19.729   -19.662     0.067     (0)  
+   FeHCO3+         1.562e-20   1.166e-20   -19.806   -19.933    -0.127     (0)  
 Ca            1.066e-02
-   Ca+2            9.933e-03   2.485e-03    -2.003    -2.605    -0.602    -16.70
-   CaSO4           6.518e-04   7.606e-04    -3.186    -3.119     0.067      7.50
-   CaHCO3+         4.703e-05   3.256e-05    -4.328    -4.487    -0.160      9.96
-   CaCO3           2.859e-05   3.336e-05    -4.544    -4.477     0.067    -14.60
-   CaOH+           8.992e-08   6.712e-08    -7.046    -7.173    -0.127     (0)  
-   CaHSO4+         4.036e-11   3.012e-11   -10.394   -10.521    -0.127     (0)  
+   Ca+2            9.964e-03   2.493e-03    -2.002    -2.603    -0.602    -16.70
+   CaSO4           6.537e-04   7.628e-04    -3.185    -3.118     0.067      7.50
+   CaCO3           2.908e-05   3.393e-05    -4.536    -4.469     0.067    -14.60
+   CaHCO3+         1.446e-05   1.001e-05    -4.840    -5.000    -0.160    122.92
+   CaOH+           9.020e-08   6.732e-08    -7.045    -7.172    -0.127     (0)  
+   CaHSO4+         4.048e-11   3.021e-11   -10.393   -10.520    -0.127     (0)  
 Cl            5.657e-01
    Cl-             5.657e-01   3.570e-01    -0.247    -0.447    -0.200     18.79
-   MnCl+           1.070e-09   7.103e-10    -8.970    -9.149    -0.178     -2.79
+   MnCl+           1.069e-09   7.094e-10    -8.971    -9.149    -0.178     -2.79
    HCl             3.842e-10   7.411e-10    -9.415    -9.130     0.285     (0)  
-   MnCl2           9.486e-11   1.107e-10   -10.023    -9.956     0.067     85.89
-   MnCl3-          1.640e-11   1.089e-11   -10.785   -10.963    -0.178     45.78
+   MnCl2           9.474e-11   1.106e-10   -10.023    -9.956     0.067     85.89
+   MnCl3-          1.638e-11   1.087e-11   -10.786   -10.964    -0.178     45.78
    FeCl+2          1.515e-18   2.938e-19   -17.820   -18.532    -0.712     (0)  
    FeCl2+          7.061e-19   4.686e-19   -18.151   -18.329    -0.178     (0)  
    FeCl+           7.395e-20   5.520e-20   -19.131   -19.258    -0.127     (0)  
    FeCl3           1.434e-20   1.673e-20   -19.844   -19.777     0.067     (0)  
-Fe(2)         6.337e-19
-   Fe+2            4.878e-19   1.120e-19   -18.312   -18.951    -0.639    -20.72
+Fe(2)         6.342e-19
+   Fe+2            4.879e-19   1.120e-19   -18.312   -18.951    -0.639    -20.72
    FeCl+           7.395e-20   5.520e-20   -19.131   -19.258    -0.127     (0)  
-   FeSO4           2.938e-20   3.428e-20   -19.532   -19.465     0.067     18.97
-   FeCO3           1.840e-20   2.147e-20   -19.735   -19.668     0.067     (0)  
-   FeHCO3+         1.541e-20   1.150e-20   -19.812   -19.939    -0.127     (0)  
+   FeSO4           2.937e-20   3.428e-20   -19.532   -19.465     0.067     18.97
+   FeCO3           1.866e-20   2.177e-20   -19.729   -19.662     0.067     (0)  
+   FeHCO3+         1.562e-20   1.166e-20   -19.806   -19.933    -0.127     (0)  
    FeOH+           8.686e-21   5.764e-21   -20.061   -20.239    -0.178     (0)  
    Fe(OH)2         6.842e-24   7.984e-24   -23.165   -23.098     0.067     (0)  
    Fe(OH)3-        7.275e-26   4.828e-26   -25.138   -25.316    -0.178     (0)  
@@ -205,7 +205,7 @@ Fe(3)         3.711e-08
    FeCl+2          1.515e-18   2.938e-19   -17.820   -18.532    -0.712     (0)  
    FeSO4+          7.749e-19   5.142e-19   -18.111   -18.289    -0.178     (0)  
    FeCl2+          7.061e-19   4.686e-19   -18.151   -18.329    -0.178     (0)  
-   Fe+3            3.420e-19   2.725e-20   -18.466   -19.565    -1.099     (0)  
+   Fe+3            3.421e-19   2.725e-20   -18.466   -19.565    -1.099     (0)  
    Fe(SO4)2-       2.594e-20   1.936e-20   -19.586   -19.713    -0.127     (0)  
    FeCl3           1.434e-20   1.673e-20   -19.844   -19.777     0.067     (0)  
    Fe2(OH)2+4      2.378e-24   2.207e-26   -23.624   -25.656    -2.032     (0)  
@@ -215,55 +215,55 @@ H(0)          0.000e+00
    H2              0.000e+00   0.000e+00   -44.469   -44.402     0.067     28.61
 K             1.058e-02
    K+              1.039e-02   6.478e-03    -1.983    -2.189    -0.205      9.66
-   KSO4-           1.873e-04   1.697e-04    -3.728    -3.770    -0.043     11.35
-   KHCO3           2.929e-06   2.972e-06    -5.533    -5.527     0.006     41.03
+   KSO4-           1.873e-04   1.696e-04    -3.728    -3.770    -0.043     11.34
+   KHCO3           2.969e-06   3.013e-06    -5.527    -5.521     0.006     41.03
 Mg            5.507e-02
-   Mg+2            4.980e-02   1.437e-02    -1.303    -1.842    -0.540    -20.42
-   MgSO4           4.757e-03   6.477e-03    -2.323    -2.189     0.134     -7.92
-   MgHCO3+         2.745e-04   1.727e-04    -3.562    -3.763    -0.201      5.82
-   Mg(SO4)2-2      1.297e-04   3.672e-05    -3.887    -4.435    -0.548     32.91
-   MgCO3           9.394e-05   1.096e-04    -4.027    -3.960     0.067    -17.09
+   Mg+2            4.979e-02   1.437e-02    -1.303    -1.842    -0.540    -20.42
+   MgSO4           4.756e-03   6.476e-03    -2.323    -2.189     0.134     -7.92
+   MgHCO3+         2.782e-04   1.751e-04    -3.556    -3.757    -0.201      5.82
+   Mg(SO4)2-2      1.296e-04   3.671e-05    -3.887    -4.435    -0.548     32.91
+   MgCO3           9.523e-05   1.111e-04    -4.021    -3.954     0.067    -17.09
    MgOH+           1.205e-05   8.493e-06    -4.919    -5.071    -0.152     (0)  
 Mn(2)         3.773e-09
-   Mn+2            2.127e-09   4.883e-10    -8.672    -9.311    -0.639    -16.37
-   MnCl+           1.070e-09   7.103e-10    -8.970    -9.149    -0.178     -2.79
-   MnCO3           2.657e-10   3.100e-10    -9.576    -9.509     0.067     (0)  
-   MnSO4           1.281e-10   1.495e-10    -9.893    -9.825     0.067     22.54
-   MnCl2           9.486e-11   1.107e-10   -10.023    -9.956     0.067     85.89
-   MnHCO3+         6.735e-11   4.469e-11   -10.172   -10.350    -0.178     (0)  
-   MnCl3-          1.640e-11   1.089e-11   -10.785   -10.963    -0.178     45.78
-   MnOH+           3.078e-12   2.043e-12   -11.512   -11.690    -0.178     (0)  
-   Mn(OH)3-        5.027e-20   3.336e-20   -19.299   -19.477    -0.178     (0)  
-   Mn(NO3)2        1.350e-20   1.576e-20   -19.870   -19.802     0.067     41.04
-Mn(3)         5.351e-26
-   Mn+3            5.351e-26   4.263e-27   -25.272   -26.370    -1.099     (0)  
+   Mn+2            2.125e-09   4.877e-10    -8.673    -9.312    -0.639    -16.37
+   MnCl+           1.069e-09   7.094e-10    -8.971    -9.149    -0.178     -2.79
+   MnCO3           2.690e-10   3.139e-10    -9.570    -9.503     0.067     (0)  
+   MnSO4           1.279e-10   1.493e-10    -9.893    -9.826     0.067     22.54
+   MnCl2           9.474e-11   1.106e-10   -10.023    -9.956     0.067     85.89
+   MnHCO3+         6.820e-11   4.526e-11   -10.166   -10.344    -0.178     (0)  
+   MnCl3-          1.638e-11   1.087e-11   -10.786   -10.964    -0.178     45.78
+   MnOH+           3.075e-12   2.040e-12   -11.512   -11.690    -0.178     (0)  
+   Mn(OH)3-        5.021e-20   3.332e-20   -19.299   -19.477    -0.178     (0)  
+   Mn(NO3)2        1.349e-20   1.574e-20   -19.870   -19.803     0.067     41.04
+Mn(3)         5.345e-26
+   Mn+3            5.345e-26   4.258e-27   -25.272   -26.371    -1.099     (0)  
 N(-3)         1.724e-06
    NH4+            1.618e-06   9.103e-07    -5.791    -6.041    -0.250     18.48
    NH3             7.378e-08   8.610e-08    -7.132    -7.065     0.067     24.42
    NH4SO4-         3.206e-08   2.000e-08    -7.494    -7.699    -0.205     18.66
 N(5)          4.847e-06
    NO3-            4.847e-06   2.847e-06    -5.314    -5.546    -0.231     30.29
-   Mn(NO3)2        1.350e-20   1.576e-20   -19.870   -19.802     0.067     41.04
+   Mn(NO3)2        1.349e-20   1.574e-20   -19.870   -19.803     0.067     41.04
 Na            4.854e-01
    Na+             4.712e-01   3.381e-01    -0.327    -0.471    -0.144     -0.51
-   NaSO4-          1.396e-02   9.474e-03    -1.855    -2.023    -0.168      8.22
-   NaHCO3          2.221e-04   3.024e-04    -3.653    -3.519     0.134     31.73
+   NaSO4-          1.396e-02   9.473e-03    -1.855    -2.024    -0.168      8.22
+   NaHCO3          2.252e-04   3.066e-04    -3.647    -3.513     0.134     31.73
    NaOH            4.773e-17   5.570e-17   -16.321   -16.254     0.067     (0)  
 O(0)          4.381e-04
    O2              2.190e-04   2.556e-04    -3.659    -3.592     0.067     30.40
 S(6)          2.926e-02
-   NaSO4-          1.396e-02   9.474e-03    -1.855    -2.023    -0.168      8.22
-   SO4-2           9.440e-03   1.721e-03    -2.025    -2.764    -0.739     38.41
-   MgSO4           4.757e-03   6.477e-03    -2.323    -2.189     0.134     -7.92
-   CaSO4           6.518e-04   7.606e-04    -3.186    -3.119     0.067      7.50
-   KSO4-           1.873e-04   1.697e-04    -3.728    -3.770    -0.043     11.35
-   Mg(SO4)2-2      1.297e-04   3.672e-05    -3.887    -4.435    -0.548     32.91
+   NaSO4-          1.396e-02   9.473e-03    -1.855    -2.024    -0.168      8.22
+   SO4-2           9.440e-03   1.721e-03    -2.025    -2.764    -0.739     38.42
+   MgSO4           4.756e-03   6.476e-03    -2.323    -2.189     0.134     -7.92
+   CaSO4           6.537e-04   7.628e-04    -3.185    -3.118     0.067      7.50
+   KSO4-           1.873e-04   1.696e-04    -3.728    -3.770    -0.043     11.34
+   Mg(SO4)2-2      1.296e-04   3.671e-05    -3.887    -4.435    -0.548     32.91
    NH4SO4-         3.206e-08   2.000e-08    -7.494    -7.699    -0.205     18.66
    HSO4-           1.351e-09   1.008e-09    -8.869    -8.996    -0.127     40.96
-   MnSO4           1.281e-10   1.495e-10    -9.893    -9.825     0.067     22.54
-   CaHSO4+         4.036e-11   3.012e-11   -10.394   -10.521    -0.127     (0)  
+   MnSO4           1.279e-10   1.493e-10    -9.893    -9.826     0.067     22.54
+   CaHSO4+         4.048e-11   3.021e-11   -10.393   -10.520    -0.127     (0)  
    FeSO4+          7.749e-19   5.142e-19   -18.111   -18.289    -0.178     (0)  
-   FeSO4           2.938e-20   3.428e-20   -19.532   -19.465     0.067     18.97
+   FeSO4           2.937e-20   3.428e-20   -19.532   -19.465     0.067     18.97
    Fe(SO4)2-       2.594e-20   1.936e-20   -19.586   -19.713    -0.127     (0)  
    FeHSO4+2        2.673e-26   8.297e-27   -25.573   -26.081    -0.508     (0)  
    FeHSO4+         1.819e-27   1.358e-27   -26.740   -26.867    -0.127     (0)  
@@ -271,37 +271,37 @@ Si            7.382e-05
    H4SiO4          7.062e-05   8.241e-05    -4.151    -4.084     0.067     52.08
    H3SiO4-         3.205e-06   2.017e-06    -5.494    -5.695    -0.201     28.72
    H2SiO4-2        1.092e-10   2.276e-11    -9.962   -10.643    -0.681     (0)  
-U(4)          1.010e-21
-   U(OH)5-         1.009e-21   7.535e-22   -20.996   -21.123    -0.127     (0)  
-   U(OH)4          1.613e-25   1.882e-25   -24.792   -24.725     0.067     (0)  
-   U+4             0.000e+00   0.000e+00   -47.001   -49.033    -2.032     (0)  
-U(5)          1.582e-18
-   UO2+            1.582e-18   1.181e-18   -17.801   -17.928    -0.127     (0)  
+U(4)          9.706e-22
+   U(OH)5-         9.704e-22   7.243e-22   -21.013   -21.140    -0.127     (0)  
+   U(OH)4          1.550e-25   1.809e-25   -24.810   -24.743     0.067     (0)  
+   U+4             0.000e+00   0.000e+00   -47.018   -49.051    -2.032     (0)  
+U(5)          1.521e-18
+   UO2+            1.521e-18   1.135e-18   -17.818   -17.945    -0.127     (0)  
 U(6)          1.437e-08
-   UO2(CO3)3-4     1.257e-08   1.167e-10    -7.901    -9.933    -2.032     (0)  
-   UO2(CO3)2-2     1.788e-09   5.550e-10    -8.748    -9.256    -0.508     (0)  
-   UO2CO3          7.271e-12   8.484e-12   -11.138   -11.071     0.067     (0)  
-   UO2OH+          3.300e-14   2.463e-14   -13.481   -13.609    -0.127     (0)  
-   UO2+2           2.952e-16   9.161e-17   -15.530   -16.038    -0.508     (0)  
-   (UO2)2(OH)2+2   1.695e-21   5.259e-22   -20.771   -21.279    -0.508     (0)  
-   (UO2)3(OH)5+    2.688e-23   2.006e-23   -22.571   -22.698    -0.127     (0)  
+   UO2(CO3)3-4     1.259e-08   1.169e-10    -7.900    -9.932    -2.032     (0)  
+   UO2(CO3)2-2     1.767e-09   5.484e-10    -8.753    -9.261    -0.508     (0)  
+   UO2CO3          7.086e-12   8.269e-12   -11.150   -11.083     0.067     (0)  
+   UO2OH+          3.172e-14   2.368e-14   -13.499   -13.626    -0.127     (0)  
+   UO2+2           2.837e-16   8.807e-17   -15.547   -16.055    -0.508     (0)  
+   (UO2)2(OH)2+2   1.566e-21   4.860e-22   -20.805   -21.313    -0.508     (0)  
+   (UO2)3(OH)5+    2.388e-23   1.782e-23   -22.622   -22.749    -0.127     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
   Anhydrite        -1.09     -5.37   -4.28  CaSO4
-  Aragonite         0.63     -7.70   -8.34  CaCO3
+  Aragonite         0.64     -7.69   -8.34  CaCO3
   Arcanite         -5.26     -7.14   -1.88  K2SO4
-  Calcite           0.78     -7.70   -8.48  CaCO3
+  Calcite           0.79     -7.69   -8.48  CaCO3
   Chalcedony       -0.52     -4.07   -3.55  SiO2
-  Chrysotile        3.42     35.62   32.20  Mg3Si2O5(OH)4
-  CO2(g)           -3.38     -4.85   -1.47  CO2
-  Dolomite          2.44    -14.64  -17.08  CaMg(CO3)2
+  Chrysotile        3.41     35.62   32.20  Mg3Si2O5(OH)4
+  CO2(g)           -3.37     -4.84   -1.47  CO2
+  Dolomite          2.46    -14.63  -17.08  CaMg(CO3)2
   Epsomite         -2.93     -4.67   -1.74  MgSO4:7H2O
   Fe(OH)3(a)        0.18      5.07    4.89  Fe(OH)3
   Goethite          6.08      5.08   -1.00  FeOOH
-  Gypsum           -0.80     -5.39   -4.58  CaSO4:2H2O
+  Gypsum           -0.80     -5.38   -4.58  CaSO4:2H2O
   H2(g)           -41.30    -44.40   -3.10  H2
   H2O(g)           -1.51     -0.01    1.50  H2O
   Halite           -2.49     -0.92    1.57  NaCl
@@ -316,17 +316,17 @@ U(6)          1.437e-08
   NH3(g)           -8.86     -7.07    1.80  NH3
   O2(g)            -0.70     -3.59   -2.89  O2	 Pressure   0.2 atm, phi 1.000
   Pyrochroite      -8.09      7.11   15.20  Mn(OH)2
-  Pyrolusite        6.98     48.36   41.38  MnO2:H2O
+  Pyrolusite        6.97     48.35   41.38  MnO2:H2O
   Quartz           -0.09     -4.07   -3.98  SiO2
-  Rhodochrosite    -3.28    -14.41  -11.13  MnCO3
+  Rhodochrosite    -3.27    -14.40  -11.13  MnCO3
   Sepiolite         1.19     16.95   15.76  Mg2Si3O7.5OH:3H2O
   Sepiolite(d)     -1.71     16.95   18.66  Mg2Si3O7.5OH:3H2O
-  Siderite        -13.16    -24.05  -10.89  FeCO3
+  Siderite        -13.15    -24.04  -10.89  FeCO3
   SiO2(a)          -1.36     -4.07   -2.71  SiO2
   Sylvite          -3.54     -2.64    0.90  KCl
   Talc              6.09     27.49   21.40  Mg3Si4O10(OH)2
   Thenardite       -3.41     -3.71   -0.30  Na2SO4
-  Uraninite       -12.68    -16.17   -3.49  UO2
+  Uraninite       -12.70    -16.19   -3.49  UO2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
diff --git a/ex10.out b/ex10.out
index 95629a1f..a4bf78c6 100644
--- a/ex10.out
+++ b/ex10.out
@@ -13,7 +13,7 @@ Reading data base.
 	EXCHANGE_SPECIES
 	SURFACE_MASTER_SPECIES
 	SURFACE_SPECIES
-	CALCULATE_VALUES
+	MEAN_GAMMAS
 	RATES
 	END
 ------------------------------------
@@ -118,21 +118,21 @@ Initial solution 1.
 
 ----------------------------Description of solution----------------------------
 
-                                       pH  =   7.969      Charge balance
+                                       pH  =   7.963      Charge balance
                                        pe  =   4.000    
-      Specific Conductance (µS/cm,  25°C)  = 686
+      Specific Conductance (µS/cm,  25°C)  = 701
                           Density (g/cm³)  =   0.99755
-                               Volume (L)  =   1.00309
-                        Viscosity (mPa s)  =   0.89426
+                               Volume (L)  =   1.00310
+                        Viscosity (mPa s)  =   0.89435
                         Activity of water  =   1.000
-                 Ionic strength (mol/kgw)  =   1.105e-02
+                 Ionic strength (mol/kgw)  =   1.134e-02
                        Mass of water (kg)  =   1.000e+00
                  Total alkalinity (eq/kg)  =   7.864e-03
                        Total CO2 (mol/kg)  =   7.864e-03
                          Temperature (°C)  =  25.00
-                  Electrical balance (eq)  =  -5.424e-15
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =   8
+                  Electrical balance (eq)  =   6.473e-12
+ Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
+                               Iterations  =   7
                                   Total H  = 1.110200e+02
                                   Total O  = 5.552965e+01
 
@@ -141,39 +141,39 @@ Initial solution 1.
                                                Log       Log       Log    mole V
    Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
-   OH-             1.052e-06   9.419e-07    -5.978    -6.026    -0.048     -4.03
-   H+              1.180e-08   1.074e-08    -7.928    -7.969    -0.041      0.00
+   OH-             1.039e-06   9.295e-07    -5.983    -6.032    -0.048     -4.03
+   H+              1.197e-08   1.089e-08    -7.922    -7.963    -0.041      0.00
    H2O             5.551e+01   9.998e-01     1.744    -0.000     0.000     18.07
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00   -75.159   -75.158     0.001     35.46
+   CH4             0.000e+00   0.000e+00   -75.099   -75.098     0.001     35.46
 C(4)          7.864e-03
-   HCO3-           7.326e-03   6.602e-03    -2.135    -2.180    -0.045     24.65
-   CaHCO3+         2.211e-04   1.996e-04    -3.655    -3.700    -0.044      9.73
-   CO2             1.592e-04   1.595e-04    -3.798    -3.797     0.001     34.43
-   CaCO3           1.144e-04   1.147e-04    -3.941    -3.940     0.001    -14.60
-   CO3-2           4.369e-05   2.882e-05    -4.360    -4.540    -0.181     -3.65
-   (CO2)2          4.657e-10   4.669e-10    -9.332    -9.331     0.001     68.87
+   HCO3-           7.466e-03   6.720e-03    -2.127    -2.173    -0.046     24.65
+   CO2             1.643e-04   1.645e-04    -3.784    -3.784     0.001     34.43
+   CaCO3           1.191e-04   1.194e-04    -3.924    -3.923     0.001    -14.60
+   CaHCO3+         7.058e-05   6.365e-05    -4.151    -4.196    -0.045    122.69
+   CO3-2           4.409e-05   2.895e-05    -4.356    -4.538    -0.183     -3.64
+   (CO2)2          4.956e-10   4.969e-10    -9.305    -9.304     0.001     68.87
 Ca            3.932e-03
-   Ca+2            3.596e-03   2.370e-03    -2.444    -2.625    -0.181    -17.91
-   CaHCO3+         2.211e-04   1.996e-04    -3.655    -3.700    -0.044      9.73
-   CaCO3           1.144e-04   1.147e-04    -3.941    -3.940     0.001    -14.60
-   CaOH+           4.077e-08   3.661e-08    -7.390    -7.436    -0.047     (0)  
-H(0)          1.630e-27
-   H2              8.150e-28   8.171e-28   -27.089   -27.088     0.001     28.61
-O(0)          1.245e-38
-   O2              6.225e-39   6.241e-39   -38.206   -38.205     0.001     30.40
+   Ca+2            3.742e-03   2.455e-03    -2.427    -2.610    -0.183    -17.91
+   CaCO3           1.191e-04   1.194e-04    -3.924    -3.923     0.001    -14.60
+   CaHCO3+         7.058e-05   6.365e-05    -4.151    -4.196    -0.045    122.69
+   CaOH+           4.173e-08   3.742e-08    -7.380    -7.427    -0.047     (0)  
+H(0)          1.674e-27
+   H2              8.369e-28   8.391e-28   -27.077   -27.076     0.001     28.61
+O(0)          1.181e-38
+   O2              5.903e-39   5.918e-39   -38.229   -38.228     0.001     30.40
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
-  Aragonite         1.17     -7.17   -8.34  CaCO3
-  Calcite           1.31     -7.17   -8.48  CaCO3
-  CH4(g)          -72.36    -75.16   -2.80  CH4
-  CO2(g)           -2.33     -3.80   -1.47  CO2
-  H2(g)           -23.99    -27.09   -3.10  H2
+  Aragonite         1.19     -7.15   -8.34  CaCO3
+  Calcite           1.33     -7.15   -8.48  CaCO3
+  CH4(g)          -72.30    -75.10   -2.80  CH4
+  CO2(g)           -2.32     -3.78   -1.47  CO2
+  H2(g)           -23.98    -27.08   -3.10  H2
   H2O(g)           -1.50     -0.00    1.50  H2O
-  O2(g)           -35.31    -38.20   -2.89  O2
+  O2(g)           -35.34    -38.23   -2.89  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -192,62 +192,62 @@ Using pure phase assemblage 1.
                                                       Moles in assemblage
 Phase               SI  log IAP  log K(T, P)   Initial       Final       Delta
 
-Aragonite         0.00    -8.34     -8.34    1.000e+01   9.993e+00  -6.582e-03
-CO2(g)           -0.01    -1.48     -1.47    1.000e+01   9.961e+00  -3.934e-02
+Aragonite         0.00    -8.34     -8.34    1.000e+01   9.994e+00  -5.997e-03
+CO2(g)           -0.01    -1.48     -1.47    1.000e+01   9.961e+00  -3.875e-02
 
 -----------------------------Solution composition------------------------------
 
 	Elements           Molality       Moles
 
-	C                 5.379e-02   5.378e-02
-	Ca                1.051e-02   1.051e-02
+	C                 5.262e-02   5.261e-02
+	Ca                9.930e-03   9.929e-03
 
 ----------------------------Description of solution----------------------------
 
-                                       pH  =   6.064      Charge balance
-                                       pe  =  11.815      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  25°C)  = 1721
-                          Density (g/cm³)  =   0.99872
-                               Volume (L)  =   1.00431
-                        Viscosity (mPa s)  =   0.89965
+                                       pH  =   6.058      Charge balance
+                                       pe  =  11.902      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm,  25°C)  = 1708
+                          Density (g/cm³)  =   0.99860
+                               Volume (L)  =   1.00434
+                        Viscosity (mPa s)  =   0.89962
                         Activity of water  =   0.999
-                 Ionic strength (mol/kgw)  =   2.901e-02
+                 Ionic strength (mol/kgw)  =   2.900e-02
                        Mass of water (kg)  =   9.999e-01
-                 Total alkalinity (eq/kg)  =   2.103e-02
-                       Total CO2 (mol/kg)  =   5.379e-02
+                 Total alkalinity (eq/kg)  =   1.986e-02
+                       Total CO2 (mol/kg)  =   5.262e-02
                          Temperature (°C)  =  25.00
-                  Electrical balance (eq)  =   2.316e-12
+                  Electrical balance (eq)  =   1.002e-11
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
                                Iterations  =  10
                                   Total H  = 1.110200e+02
-                                  Total O  = 5.562807e+01
+                                  Total O  = 5.562514e+01
 
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
    Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
-   H+              9.847e-07   8.621e-07    -6.007    -6.064    -0.058      0.00
-   OH-             1.386e-08   1.173e-08    -7.858    -7.931    -0.073     -3.95
+   H+              9.999e-07   8.753e-07    -6.000    -6.058    -0.058      0.00
+   OH-             1.365e-08   1.155e-08    -7.865    -7.937    -0.073     -3.95
    H2O             5.551e+01   9.989e-01     1.744    -0.000     0.000     18.07
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -120.128  -120.125     0.003     35.46
-C(4)          5.379e-02
+   CH4             0.000e+00   0.000e+00  -120.774  -120.771     0.003     35.46
+C(4)          5.262e-02
    CO2             3.273e-02   3.287e-02    -1.485    -1.483     0.002     34.43
-   HCO3-           1.976e-02   1.694e-02    -1.704    -1.771    -0.067     24.73
-   CaHCO3+         1.257e-03   1.082e-03    -2.901    -2.966    -0.065      9.77
+   HCO3-           1.946e-02   1.669e-02    -1.711    -1.778    -0.067     24.73
+   CaHCO3+         3.858e-04   3.321e-04    -3.414    -3.479    -0.065    122.73
    (CO2)2          1.970e-05   1.984e-05    -4.705    -4.703     0.003     68.87
    CaCO3           7.698e-06   7.750e-06    -5.114    -5.111     0.003    -14.60
-   CO3-2           1.704e-06   9.217e-07    -5.769    -6.035    -0.267     -3.39
-Ca            1.051e-02
-   Ca+2            9.251e-03   5.005e-03    -2.034    -2.301    -0.267    -17.74
-   CaHCO3+         1.257e-03   1.082e-03    -2.901    -2.966    -0.065      9.77
+   CO3-2           1.652e-06   8.940e-07    -5.782    -6.049    -0.267     -3.39
+Ca            9.930e-03
+   Ca+2            9.536e-03   5.160e-03    -2.021    -2.287    -0.267    -17.74
+   CaHCO3+         3.858e-04   3.321e-04    -3.414    -3.479    -0.065    122.73
    CaCO3           7.698e-06   7.750e-06    -5.114    -5.111     0.003    -14.60
-   CaOH+           1.130e-09   9.625e-10    -8.947    -9.017    -0.070     (0)  
-H(0)          2.454e-39
-   H2              1.227e-39   1.235e-39   -38.911   -38.908     0.003     28.61
-O(0)          5.417e-15
-   O2              2.709e-15   2.727e-15   -14.567   -14.564     0.003     30.40
+   CaOH+           1.148e-09   9.773e-10    -8.940    -9.010    -0.070     (0)  
+H(0)          1.692e-39
+   H2              8.460e-40   8.517e-40   -39.073   -39.070     0.003     28.61
+O(0)          1.139e-14
+   O2              5.697e-15   5.735e-15   -14.244   -14.241     0.003     30.40
 
 ------------------------------Saturation indices-------------------------------
 
@@ -255,11 +255,11 @@ O(0)          5.417e-15
 
   Aragonite         0.00     -8.34   -8.34  CaCO3
   Calcite           0.14     -8.34   -8.48  CaCO3
-  CH4(g)         -117.32   -120.13   -2.80  CH4
+  CH4(g)         -117.97   -120.77   -2.80  CH4
   CO2(g)           -0.01     -1.48   -1.47  CO2	 Pressure   1.0 atm, phi 0.995
-  H2(g)           -35.81    -38.91   -3.10  H2
+  H2(g)           -35.97    -39.07   -3.10  H2
   H2O(g)           -1.50     -0.00    1.50  H2O
-  O2(g)           -11.67    -14.56   -2.89  O2
+  O2(g)           -11.35    -14.24   -2.89  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -356,9 +356,9 @@ Reaction step number:             1
 SrCO3 added:             1.0000e-05 
 Log Sigma pi:           -8.3356e+00 
 XAragonite:              9.9996e-01 
-XStrontianite:           4.2174e-05 
-XCa:                     9.9905e-01 
-XSr:                     9.5081e-04 
+XStrontianite:           4.0997e-05 
+XCa:                     9.9899e-01 
+XSr:                     1.0068e-03 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -369,9 +369,9 @@ Reaction step number:             2
 SrCO3 added:             2.0000e-05 
 Log Sigma pi:           -8.3352e+00 
 XAragonite:              9.9992e-01 
-XStrontianite:           8.4457e-05 
-XCa:                     9.9810e-01 
-XSr:                     1.9009e-03 
+XStrontianite:           8.2099e-05 
+XCa:                     9.9799e-01 
+XSr:                     2.0128e-03 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -380,11 +380,11 @@ Misc 2:                  8.5786e-01
 Simulation number:                4 
 Reaction step number:             3 
 SrCO3 added:             3.0000e-05 
-Log Sigma pi:           -8.3348e+00 
-XAragonite:              9.9987e-01 
-XStrontianite:           1.2685e-04 
-XCa:                     9.9715e-01 
-XSr:                     2.8504e-03 
+Log Sigma pi:           -8.3349e+00 
+XAragonite:              9.9988e-01 
+XStrontianite:           1.2331e-04 
+XCa:                     9.9698e-01 
+XSr:                     3.0181e-03 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -394,10 +394,10 @@ Simulation number:                4
 Reaction step number:             4 
 SrCO3 added:             4.0000e-05 
 Log Sigma pi:           -8.3345e+00 
-XAragonite:              9.9983e-01 
-XStrontianite:           1.6936e-04 
-XCa:                     9.9620e-01 
-XSr:                     3.7992e-03 
+XAragonite:              9.9984e-01 
+XStrontianite:           1.6462e-04 
+XCa:                     9.9598e-01 
+XSr:                     4.0226e-03 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -408,9 +408,9 @@ Reaction step number:             5
 SrCO3 added:             5.0000e-05 
 Log Sigma pi:           -8.3341e+00 
 XAragonite:              9.9979e-01 
-XStrontianite:           2.1197e-04 
-XCa:                     9.9525e-01 
-XSr:                     4.7473e-03 
+XStrontianite:           2.0605e-04 
+XCa:                     9.9497e-01 
+XSr:                     5.0263e-03 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -421,9 +421,9 @@ Reaction step number:             6
 SrCO3 added:             6.0000e-05 
 Log Sigma pi:           -8.3337e+00 
 XAragonite:              9.9975e-01 
-XStrontianite:           2.5470e-04 
-XCa:                     9.9431e-01 
-XSr:                     5.6947e-03 
+XStrontianite:           2.4757e-04 
+XCa:                     9.9397e-01 
+XSr:                     6.0292e-03 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -432,11 +432,11 @@ Misc 2:                  8.5786e-01
 Simulation number:                4 
 Reaction step number:             7 
 SrCO3 added:             7.0000e-05 
-Log Sigma pi:           -8.3333e+00 
-XAragonite:              9.9970e-01 
-XStrontianite:           2.9754e-04 
-XCa:                     9.9336e-01 
-XSr:                     6.6414e-03 
+Log Sigma pi:           -8.3334e+00 
+XAragonite:              9.9971e-01 
+XStrontianite:           2.8921e-04 
+XCa:                     9.9297e-01 
+XSr:                     7.0313e-03 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -445,11 +445,11 @@ Misc 2:                  8.5786e-01
 Simulation number:                4 
 Reaction step number:             8 
 SrCO3 added:             8.0000e-05 
-Log Sigma pi:           -8.3329e+00 
-XAragonite:              9.9966e-01 
-XStrontianite:           3.4049e-04 
-XCa:                     9.9241e-01 
-XSr:                     7.5875e-03 
+Log Sigma pi:           -8.3330e+00 
+XAragonite:              9.9967e-01 
+XStrontianite:           3.3096e-04 
+XCa:                     9.9197e-01 
+XSr:                     8.0327e-03 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -458,11 +458,11 @@ Misc 2:                  8.5786e-01
 Simulation number:                4 
 Reaction step number:             9 
 SrCO3 added:             9.0000e-05 
-Log Sigma pi:           -8.3325e+00 
-XAragonite:              9.9962e-01 
-XStrontianite:           3.8355e-04 
-XCa:                     9.9147e-01 
-XSr:                     8.5329e-03 
+Log Sigma pi:           -8.3326e+00 
+XAragonite:              9.9963e-01 
+XStrontianite:           3.7281e-04 
+XCa:                     9.9097e-01 
+XSr:                     9.0333e-03 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -471,11 +471,11 @@ Misc 2:                  8.5786e-01
 Simulation number:                4 
 Reaction step number:            10 
 SrCO3 added:             1.0000e-04 
-Log Sigma pi:           -8.3321e+00 
-XAragonite:              9.9957e-01 
-XStrontianite:           4.2673e-04 
-XCa:                     9.9052e-01 
-XSr:                     9.4776e-03 
+Log Sigma pi:           -8.3322e+00 
+XAragonite:              9.9959e-01 
+XStrontianite:           4.1478e-04 
+XCa:                     9.8997e-01 
+XSr:                     1.0033e-02 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -484,11 +484,11 @@ Misc 2:                  8.5786e-01
 Simulation number:                4 
 Reaction step number:            11 
 SrCO3 added:             1.1000e-04 
-Log Sigma pi:           -8.3317e+00 
-XAragonite:              9.9953e-01 
-XStrontianite:           4.7002e-04 
-XCa:                     9.8958e-01 
-XSr:                     1.0422e-02 
+Log Sigma pi:           -8.3319e+00 
+XAragonite:              9.9954e-01 
+XStrontianite:           4.5685e-04 
+XCa:                     9.8897e-01 
+XSr:                     1.1032e-02 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -497,11 +497,11 @@ Misc 2:                  8.5786e-01
 Simulation number:                4 
 Reaction step number:            12 
 SrCO3 added:             1.2000e-04 
-Log Sigma pi:           -8.3314e+00 
-XAragonite:              9.9949e-01 
-XStrontianite:           5.1343e-04 
-XCa:                     9.8864e-01 
-XSr:                     1.1365e-02 
+Log Sigma pi:           -8.3315e+00 
+XAragonite:              9.9950e-01 
+XStrontianite:           4.9903e-04 
+XCa:                     9.8797e-01 
+XSr:                     1.2030e-02 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -510,11 +510,11 @@ Misc 2:                  8.5786e-01
 Simulation number:                4 
 Reaction step number:            13 
 SrCO3 added:             1.3000e-04 
-Log Sigma pi:           -8.3310e+00 
-XAragonite:              9.9944e-01 
-XStrontianite:           5.5695e-04 
-XCa:                     9.8769e-01 
-XSr:                     1.2308e-02 
+Log Sigma pi:           -8.3311e+00 
+XAragonite:              9.9946e-01 
+XStrontianite:           5.4133e-04 
+XCa:                     9.8697e-01 
+XSr:                     1.3028e-02 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -523,11 +523,11 @@ Misc 2:                  8.5786e-01
 Simulation number:                4 
 Reaction step number:            14 
 SrCO3 added:             1.4000e-04 
-Log Sigma pi:           -8.3306e+00 
-XAragonite:              9.9940e-01 
-XStrontianite:           6.0059e-04 
-XCa:                     9.8675e-01 
-XSr:                     1.3250e-02 
+Log Sigma pi:           -8.3307e+00 
+XAragonite:              9.9942e-01 
+XStrontianite:           5.8373e-04 
+XCa:                     9.8598e-01 
+XSr:                     1.4025e-02 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -536,11 +536,11 @@ Misc 2:                  8.5786e-01
 Simulation number:                4 
 Reaction step number:            15 
 SrCO3 added:             1.5000e-04 
-Log Sigma pi:           -8.3302e+00 
-XAragonite:              9.9936e-01 
-XStrontianite:           6.4434e-04 
-XCa:                     9.8581e-01 
-XSr:                     1.4191e-02 
+Log Sigma pi:           -8.3304e+00 
+XAragonite:              9.9937e-01 
+XStrontianite:           6.2625e-04 
+XCa:                     9.8498e-01 
+XSr:                     1.5021e-02 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -549,11 +549,11 @@ Misc 2:                  8.5786e-01
 Simulation number:                4 
 Reaction step number:            16 
 SrCO3 added:             1.6000e-04 
-Log Sigma pi:           -8.3298e+00 
-XAragonite:              9.9931e-01 
-XStrontianite:           6.8821e-04 
-XCa:                     9.8487e-01 
-XSr:                     1.5132e-02 
+Log Sigma pi:           -8.3300e+00 
+XAragonite:              9.9933e-01 
+XStrontianite:           6.6888e-04 
+XCa:                     9.8398e-01 
+XSr:                     1.6016e-02 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -562,11 +562,11 @@ Misc 2:                  8.5786e-01
 Simulation number:                4 
 Reaction step number:            17 
 SrCO3 added:             1.7000e-04 
-Log Sigma pi:           -8.3294e+00 
-XAragonite:              9.9927e-01 
-XStrontianite:           7.3220e-04 
-XCa:                     9.8393e-01 
-XSr:                     1.6072e-02 
+Log Sigma pi:           -8.3296e+00 
+XAragonite:              9.9929e-01 
+XStrontianite:           7.1162e-04 
+XCa:                     9.8299e-01 
+XSr:                     1.7010e-02 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -575,11 +575,11 @@ Misc 2:                  8.5786e-01
 Simulation number:                4 
 Reaction step number:            18 
 SrCO3 added:             1.8000e-04 
-Log Sigma pi:           -8.3290e+00 
-XAragonite:              9.9922e-01 
-XStrontianite:           7.7630e-04 
-XCa:                     9.8299e-01 
-XSr:                     1.7011e-02 
+Log Sigma pi:           -8.3292e+00 
+XAragonite:              9.9925e-01 
+XStrontianite:           7.5447e-04 
+XCa:                     9.8200e-01 
+XSr:                     1.8004e-02 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -588,11 +588,11 @@ Misc 2:                  8.5786e-01
 Simulation number:                4 
 Reaction step number:            19 
 SrCO3 added:             1.9000e-04 
-Log Sigma pi:           -8.3286e+00 
-XAragonite:              9.9918e-01 
-XStrontianite:           8.2052e-04 
-XCa:                     9.8205e-01 
-XSr:                     1.7950e-02 
+Log Sigma pi:           -8.3288e+00 
+XAragonite:              9.9920e-01 
+XStrontianite:           7.9744e-04 
+XCa:                     9.8100e-01 
+XSr:                     1.8997e-02 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -601,11 +601,11 @@ Misc 2:                  8.5786e-01
 Simulation number:                4 
 Reaction step number:            20 
 SrCO3 added:             2.0000e-04 
-Log Sigma pi:           -8.3283e+00 
-XAragonite:              9.9914e-01 
-XStrontianite:           8.6487e-04 
-XCa:                     9.8111e-01 
-XSr:                     1.8887e-02 
+Log Sigma pi:           -8.3285e+00 
+XAragonite:              9.9916e-01 
+XStrontianite:           8.4052e-04 
+XCa:                     9.8001e-01 
+XSr:                     1.9989e-02 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -614,11 +614,11 @@ Misc 2:                  8.5786e-01
 Simulation number:                4 
 Reaction step number:            21 
 SrCO3 added:             2.1000e-04 
-Log Sigma pi:           -8.3279e+00 
-XAragonite:              9.9909e-01 
-XStrontianite:           9.0932e-04 
-XCa:                     9.8018e-01 
-XSr:                     1.9825e-02 
+Log Sigma pi:           -8.3281e+00 
+XAragonite:              9.9912e-01 
+XStrontianite:           8.8372e-04 
+XCa:                     9.7902e-01 
+XSr:                     2.0980e-02 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -627,11 +627,11 @@ Misc 2:                  8.5786e-01
 Simulation number:                4 
 Reaction step number:            22 
 SrCO3 added:             2.2000e-04 
-Log Sigma pi:           -8.3275e+00 
-XAragonite:              9.9905e-01 
-XStrontianite:           9.5390e-04 
-XCa:                     9.7924e-01 
-XSr:                     2.0761e-02 
+Log Sigma pi:           -8.3277e+00 
+XAragonite:              9.9907e-01 
+XStrontianite:           9.2703e-04 
+XCa:                     9.7803e-01 
+XSr:                     2.1970e-02 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -640,11 +640,11 @@ Misc 2:                  8.5786e-01
 Simulation number:                4 
 Reaction step number:            23 
 SrCO3 added:             2.3000e-04 
-Log Sigma pi:           -8.3271e+00 
-XAragonite:              9.9900e-01 
-XStrontianite:           9.9860e-04 
-XCa:                     9.7830e-01 
-XSr:                     2.1697e-02 
+Log Sigma pi:           -8.3273e+00 
+XAragonite:              9.9903e-01 
+XStrontianite:           9.7045e-04 
+XCa:                     9.7704e-01 
+XSr:                     2.2960e-02 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -653,11 +653,11 @@ Misc 2:                  8.5786e-01
 Simulation number:                4 
 Reaction step number:            24 
 SrCO3 added:             2.4000e-04 
-Log Sigma pi:           -8.3267e+00 
-XAragonite:              9.9896e-01 
-XStrontianite:           1.0434e-03 
-XCa:                     9.7737e-01 
-XSr:                     2.2633e-02 
+Log Sigma pi:           -8.3270e+00 
+XAragonite:              9.9899e-01 
+XStrontianite:           1.0140e-03 
+XCa:                     9.7605e-01 
+XSr:                     2.3949e-02 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -666,11 +666,11 @@ Misc 2:                  8.5786e-01
 Simulation number:                4 
 Reaction step number:            25 
 SrCO3 added:             2.5000e-04 
-Log Sigma pi:           -8.3263e+00 
-XAragonite:              9.9891e-01 
-XStrontianite:           1.0884e-03 
-XCa:                     9.7643e-01 
-XSr:                     2.3567e-02 
+Log Sigma pi:           -8.3266e+00 
+XAragonite:              9.9894e-01 
+XStrontianite:           1.0577e-03 
+XCa:                     9.7506e-01 
+XSr:                     2.4937e-02 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -679,11 +679,11 @@ Misc 2:                  8.5786e-01
 Simulation number:                4 
 Reaction step number:            26 
 SrCO3 added:             2.6000e-04 
-Log Sigma pi:           -8.3259e+00 
-XAragonite:              9.9887e-01 
-XStrontianite:           1.1334e-03 
-XCa:                     9.7550e-01 
-XSr:                     2.4501e-02 
+Log Sigma pi:           -8.3262e+00 
+XAragonite:              9.9890e-01 
+XStrontianite:           1.1014e-03 
+XCa:                     9.7408e-01 
+XSr:                     2.5925e-02 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -692,11 +692,11 @@ Misc 2:                  8.5786e-01
 Simulation number:                4 
 Reaction step number:            27 
 SrCO3 added:             2.7000e-04 
-Log Sigma pi:           -8.3255e+00 
-XAragonite:              9.9882e-01 
-XStrontianite:           1.1786e-03 
-XCa:                     9.7457e-01 
-XSr:                     2.5434e-02 
+Log Sigma pi:           -8.3258e+00 
+XAragonite:              9.9885e-01 
+XStrontianite:           1.1453e-03 
+XCa:                     9.7309e-01 
+XSr:                     2.6911e-02 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -705,11 +705,11 @@ Misc 2:                  8.5786e-01
 Simulation number:                4 
 Reaction step number:            28 
 SrCO3 added:             2.8000e-04 
-Log Sigma pi:           -8.3252e+00 
-XAragonite:              9.9878e-01 
-XStrontianite:           1.2239e-03 
-XCa:                     9.7363e-01 
-XSr:                     2.6367e-02 
+Log Sigma pi:           -8.3254e+00 
+XAragonite:              9.9881e-01 
+XStrontianite:           1.1893e-03 
+XCa:                     9.7210e-01 
+XSr:                     2.7897e-02 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -718,11 +718,11 @@ Misc 2:                  8.5786e-01
 Simulation number:                4 
 Reaction step number:            29 
 SrCO3 added:             2.9000e-04 
-Log Sigma pi:           -8.3248e+00 
-XAragonite:              9.9873e-01 
-XStrontianite:           1.2693e-03 
-XCa:                     9.7270e-01 
-XSr:                     2.7299e-02 
+Log Sigma pi:           -8.3251e+00 
+XAragonite:              9.9877e-01 
+XStrontianite:           1.2335e-03 
+XCa:                     9.7112e-01 
+XSr:                     2.8882e-02 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -731,11 +731,11 @@ Misc 2:                  8.5786e-01
 Simulation number:                4 
 Reaction step number:            30 
 SrCO3 added:             3.0000e-04 
-Log Sigma pi:           -8.3244e+00 
-XAragonite:              9.9869e-01 
-XStrontianite:           1.3149e-03 
-XCa:                     9.7177e-01 
-XSr:                     2.8230e-02 
+Log Sigma pi:           -8.3247e+00 
+XAragonite:              9.9872e-01 
+XStrontianite:           1.2777e-03 
+XCa:                     9.7013e-01 
+XSr:                     2.9866e-02 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -744,11 +744,11 @@ Misc 2:                  8.5786e-01
 Simulation number:                4 
 Reaction step number:            31 
 SrCO3 added:             3.1000e-04 
-Log Sigma pi:           -8.3240e+00 
-XAragonite:              9.9864e-01 
-XStrontianite:           1.3606e-03 
-XCa:                     9.7084e-01 
-XSr:                     2.9160e-02 
+Log Sigma pi:           -8.3243e+00 
+XAragonite:              9.9868e-01 
+XStrontianite:           1.3221e-03 
+XCa:                     9.6915e-01 
+XSr:                     3.0850e-02 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -757,11 +757,11 @@ Misc 2:                  8.5786e-01
 Simulation number:                4 
 Reaction step number:            32 
 SrCO3 added:             3.2000e-04 
-Log Sigma pi:           -8.3236e+00 
-XAragonite:              9.9859e-01 
-XStrontianite:           1.4064e-03 
-XCa:                     9.6991e-01 
-XSr:                     3.0090e-02 
+Log Sigma pi:           -8.3239e+00 
+XAragonite:              9.9863e-01 
+XStrontianite:           1.3666e-03 
+XCa:                     9.6817e-01 
+XSr:                     3.1833e-02 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -770,11 +770,11 @@ Misc 2:                  8.5786e-01
 Simulation number:                4 
 Reaction step number:            33 
 SrCO3 added:             3.3000e-04 
-Log Sigma pi:           -8.3232e+00 
-XAragonite:              9.9855e-01 
-XStrontianite:           1.4523e-03 
-XCa:                     9.6898e-01 
-XSr:                     3.1019e-02 
+Log Sigma pi:           -8.3236e+00 
+XAragonite:              9.9859e-01 
+XStrontianite:           1.4112e-03 
+XCa:                     9.6719e-01 
+XSr:                     3.2815e-02 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -783,11 +783,11 @@ Misc 2:                  8.5786e-01
 Simulation number:                4 
 Reaction step number:            34 
 SrCO3 added:             3.4000e-04 
-Log Sigma pi:           -8.3228e+00 
-XAragonite:              9.9850e-01 
-XStrontianite:           1.4984e-03 
-XCa:                     9.6805e-01 
-XSr:                     3.1948e-02 
+Log Sigma pi:           -8.3232e+00 
+XAragonite:              9.9854e-01 
+XStrontianite:           1.4559e-03 
+XCa:                     9.6620e-01 
+XSr:                     3.3796e-02 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -796,11 +796,11 @@ Misc 2:                  8.5786e-01
 Simulation number:                4 
 Reaction step number:            35 
 SrCO3 added:             3.5000e-04 
-Log Sigma pi:           -8.3224e+00 
-XAragonite:              9.9846e-01 
-XStrontianite:           1.5445e-03 
-XCa:                     9.6712e-01 
-XSr:                     3.2876e-02 
+Log Sigma pi:           -8.3228e+00 
+XAragonite:              9.9850e-01 
+XStrontianite:           1.5007e-03 
+XCa:                     9.6522e-01 
+XSr:                     3.4776e-02 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -809,11 +809,11 @@ Misc 2:                  8.5786e-01
 Simulation number:                4 
 Reaction step number:            36 
 SrCO3 added:             3.6000e-04 
-Log Sigma pi:           -8.3220e+00 
-XAragonite:              9.9841e-01 
-XStrontianite:           1.5909e-03 
-XCa:                     9.6620e-01 
-XSr:                     3.3803e-02 
+Log Sigma pi:           -8.3224e+00 
+XAragonite:              9.9845e-01 
+XStrontianite:           1.5457e-03 
+XCa:                     9.6424e-01 
+XSr:                     3.5756e-02 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -822,11 +822,11 @@ Misc 2:                  8.5786e-01
 Simulation number:                4 
 Reaction step number:            37 
 SrCO3 added:             3.7000e-04 
-Log Sigma pi:           -8.3217e+00 
-XAragonite:              9.9836e-01 
-XStrontianite:           1.6373e-03 
-XCa:                     9.6527e-01 
-XSr:                     3.4729e-02 
+Log Sigma pi:           -8.3220e+00 
+XAragonite:              9.9841e-01 
+XStrontianite:           1.5908e-03 
+XCa:                     9.6327e-01 
+XSr:                     3.6735e-02 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -835,11 +835,11 @@ Misc 2:                  8.5786e-01
 Simulation number:                4 
 Reaction step number:            38 
 SrCO3 added:             3.8000e-04 
-Log Sigma pi:           -8.3213e+00 
-XAragonite:              9.9832e-01 
-XStrontianite:           1.6839e-03 
-XCa:                     9.6435e-01 
-XSr:                     3.5655e-02 
+Log Sigma pi:           -8.3217e+00 
+XAragonite:              9.9836e-01 
+XStrontianite:           1.6360e-03 
+XCa:                     9.6229e-01 
+XSr:                     3.7713e-02 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -848,11 +848,11 @@ Misc 2:                  8.5786e-01
 Simulation number:                4 
 Reaction step number:            39 
 SrCO3 added:             3.9000e-04 
-Log Sigma pi:           -8.3209e+00 
-XAragonite:              9.9827e-01 
-XStrontianite:           1.7305e-03 
-XCa:                     9.6342e-01 
-XSr:                     3.6580e-02 
+Log Sigma pi:           -8.3213e+00 
+XAragonite:              9.9832e-01 
+XStrontianite:           1.6814e-03 
+XCa:                     9.6131e-01 
+XSr:                     3.8690e-02 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -861,11 +861,11 @@ Misc 2:                  8.5786e-01
 Simulation number:                4 
 Reaction step number:            40 
 SrCO3 added:             4.0000e-04 
-Log Sigma pi:           -8.3205e+00 
-XAragonite:              9.9822e-01 
-XStrontianite:           1.7774e-03 
-XCa:                     9.6250e-01 
-XSr:                     3.7504e-02 
+Log Sigma pi:           -8.3209e+00 
+XAragonite:              9.9827e-01 
+XStrontianite:           1.7268e-03 
+XCa:                     9.6033e-01 
+XSr:                     3.9667e-02 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -874,11 +874,11 @@ Misc 2:                  8.5786e-01
 Simulation number:                4 
 Reaction step number:            41 
 SrCO3 added:             4.1000e-04 
-Log Sigma pi:           -8.3201e+00 
-XAragonite:              9.9818e-01 
-XStrontianite:           1.8243e-03 
-XCa:                     9.6157e-01 
-XSr:                     3.8428e-02 
+Log Sigma pi:           -8.3205e+00 
+XAragonite:              9.9823e-01 
+XStrontianite:           1.7724e-03 
+XCa:                     9.5936e-01 
+XSr:                     4.0643e-02 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -887,11 +887,11 @@ Misc 2:                  8.5786e-01
 Simulation number:                4 
 Reaction step number:            42 
 SrCO3 added:             4.2000e-04 
-Log Sigma pi:           -8.3197e+00 
-XAragonite:              9.9813e-01 
-XStrontianite:           1.8714e-03 
-XCa:                     9.6065e-01 
-XSr:                     3.9351e-02 
+Log Sigma pi:           -8.3201e+00 
+XAragonite:              9.9818e-01 
+XStrontianite:           1.8182e-03 
+XCa:                     9.5838e-01 
+XSr:                     4.1618e-02 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -900,11 +900,11 @@ Misc 2:                  8.5786e-01
 Simulation number:                4 
 Reaction step number:            43 
 SrCO3 added:             4.3000e-04 
-Log Sigma pi:           -8.3193e+00 
-XAragonite:              9.9808e-01 
-XStrontianite:           1.9186e-03 
-XCa:                     9.5973e-01 
-XSr:                     4.0274e-02 
+Log Sigma pi:           -8.3198e+00 
+XAragonite:              9.9814e-01 
+XStrontianite:           1.8640e-03 
+XCa:                     9.5741e-01 
+XSr:                     4.2592e-02 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -913,11 +913,11 @@ Misc 2:                  8.5786e-01
 Simulation number:                4 
 Reaction step number:            44 
 SrCO3 added:             4.4000e-04 
-Log Sigma pi:           -8.3189e+00 
-XAragonite:              9.9803e-01 
-XStrontianite:           1.9660e-03 
-XCa:                     9.5880e-01 
-XSr:                     4.1195e-02 
+Log Sigma pi:           -8.3194e+00 
+XAragonite:              9.9809e-01 
+XStrontianite:           1.9100e-03 
+XCa:                     9.5643e-01 
+XSr:                     4.3566e-02 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -926,11 +926,11 @@ Misc 2:                  8.5786e-01
 Simulation number:                4 
 Reaction step number:            45 
 SrCO3 added:             4.5000e-04 
-Log Sigma pi:           -8.3185e+00 
-XAragonite:              9.9799e-01 
-XStrontianite:           2.0134e-03 
-XCa:                     9.5788e-01 
-XSr:                     4.2117e-02 
+Log Sigma pi:           -8.3190e+00 
+XAragonite:              9.9804e-01 
+XStrontianite:           1.9561e-03 
+XCa:                     9.5546e-01 
+XSr:                     4.4538e-02 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -939,11 +939,11 @@ Misc 2:                  8.5786e-01
 Simulation number:                4 
 Reaction step number:            46 
 SrCO3 added:             4.6000e-04 
-Log Sigma pi:           -8.3182e+00 
-XAragonite:              9.9794e-01 
-XStrontianite:           2.0611e-03 
-XCa:                     9.5696e-01 
-XSr:                     4.3037e-02 
+Log Sigma pi:           -8.3186e+00 
+XAragonite:              9.9800e-01 
+XStrontianite:           2.0023e-03 
+XCa:                     9.5449e-01 
+XSr:                     4.5510e-02 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -952,11 +952,11 @@ Misc 2:                  8.5786e-01
 Simulation number:                4 
 Reaction step number:            47 
 SrCO3 added:             4.7000e-04 
-Log Sigma pi:           -8.3178e+00 
-XAragonite:              9.9789e-01 
-XStrontianite:           2.1088e-03 
-XCa:                     9.5604e-01 
-XSr:                     4.3957e-02 
+Log Sigma pi:           -8.3183e+00 
+XAragonite:              9.9795e-01 
+XStrontianite:           2.0486e-03 
+XCa:                     9.5352e-01 
+XSr:                     4.6481e-02 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -965,11 +965,11 @@ Misc 2:                  8.5786e-01
 Simulation number:                4 
 Reaction step number:            48 
 SrCO3 added:             4.8000e-04 
-Log Sigma pi:           -8.3174e+00 
-XAragonite:              9.9784e-01 
-XStrontianite:           2.1567e-03 
-XCa:                     9.5512e-01 
-XSr:                     4.4876e-02 
+Log Sigma pi:           -8.3179e+00 
+XAragonite:              9.9790e-01 
+XStrontianite:           2.0951e-03 
+XCa:                     9.5255e-01 
+XSr:                     4.7452e-02 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -978,11 +978,11 @@ Misc 2:                  8.5786e-01
 Simulation number:                4 
 Reaction step number:            49 
 SrCO3 added:             4.9000e-04 
-Log Sigma pi:           -8.3170e+00 
-XAragonite:              9.9780e-01 
-XStrontianite:           2.2047e-03 
-XCa:                     9.5421e-01 
-XSr:                     4.5794e-02 
+Log Sigma pi:           -8.3175e+00 
+XAragonite:              9.9786e-01 
+XStrontianite:           2.1417e-03 
+XCa:                     9.5158e-01 
+XSr:                     4.8422e-02 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -991,11 +991,11 @@ Misc 2:                  8.5786e-01
 Simulation number:                4 
 Reaction step number:            50 
 SrCO3 added:             5.0000e-04 
-Log Sigma pi:           -8.3166e+00 
-XAragonite:              9.9775e-01 
-XStrontianite:           2.2528e-03 
-XCa:                     9.5329e-01 
-XSr:                     4.6712e-02 
+Log Sigma pi:           -8.3171e+00 
+XAragonite:              9.9781e-01 
+XStrontianite:           2.1885e-03 
+XCa:                     9.5061e-01 
+XSr:                     4.9390e-02 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -1004,11 +1004,11 @@ Misc 2:                  8.5786e-01
 Simulation number:                4 
 Reaction step number:            51 
 SrCO3 added:             5.1000e-04 
-Log Sigma pi:           -8.3162e+00 
-XAragonite:              9.9770e-01 
-XStrontianite:           2.3011e-03 
-XCa:                     9.5237e-01 
-XSr:                     4.7629e-02 
+Log Sigma pi:           -8.3167e+00 
+XAragonite:              9.9776e-01 
+XStrontianite:           2.2353e-03 
+XCa:                     9.4964e-01 
+XSr:                     5.0358e-02 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -1017,11 +1017,11 @@ Misc 2:                  8.5786e-01
 Simulation number:                4 
 Reaction step number:            52 
 SrCO3 added:             5.2000e-04 
-Log Sigma pi:           -8.3158e+00 
-XAragonite:              9.9765e-01 
-XStrontianite:           2.3496e-03 
-XCa:                     9.5146e-01 
-XSr:                     4.8545e-02 
+Log Sigma pi:           -8.3164e+00 
+XAragonite:              9.9772e-01 
+XStrontianite:           2.2823e-03 
+XCa:                     9.4867e-01 
+XSr:                     5.1326e-02 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -1030,11 +1030,11 @@ Misc 2:                  8.5786e-01
 Simulation number:                4 
 Reaction step number:            53 
 SrCO3 added:             5.3000e-04 
-Log Sigma pi:           -8.3154e+00 
-XAragonite:              9.9760e-01 
-XStrontianite:           2.3981e-03 
-XCa:                     9.5054e-01 
-XSr:                     4.9461e-02 
+Log Sigma pi:           -8.3160e+00 
+XAragonite:              9.9767e-01 
+XStrontianite:           2.3295e-03 
+XCa:                     9.4771e-01 
+XSr:                     5.2292e-02 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -1043,11 +1043,11 @@ Misc 2:                  8.5786e-01
 Simulation number:                4 
 Reaction step number:            54 
 SrCO3 added:             5.4000e-04 
-Log Sigma pi:           -8.3150e+00 
-XAragonite:              9.9755e-01 
-XStrontianite:           2.4468e-03 
-XCa:                     9.4962e-01 
-XSr:                     5.0376e-02 
+Log Sigma pi:           -8.3156e+00 
+XAragonite:              9.9762e-01 
+XStrontianite:           2.3767e-03 
+XCa:                     9.4674e-01 
+XSr:                     5.3258e-02 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -1056,11 +1056,11 @@ Misc 2:                  8.5786e-01
 Simulation number:                4 
 Reaction step number:            55 
 SrCO3 added:             5.5000e-04 
-Log Sigma pi:           -8.3146e+00 
-XAragonite:              9.9750e-01 
-XStrontianite:           2.4956e-03 
-XCa:                     9.4871e-01 
-XSr:                     5.1290e-02 
+Log Sigma pi:           -8.3152e+00 
+XAragonite:              9.9758e-01 
+XStrontianite:           2.4241e-03 
+XCa:                     9.4578e-01 
+XSr:                     5.4223e-02 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -1069,11 +1069,11 @@ Misc 2:                  8.5786e-01
 Simulation number:                4 
 Reaction step number:            56 
 SrCO3 added:             5.6000e-04 
-Log Sigma pi:           -8.3143e+00 
-XAragonite:              9.9746e-01 
-XStrontianite:           2.5446e-03 
-XCa:                     9.4780e-01 
-XSr:                     5.2204e-02 
+Log Sigma pi:           -8.3148e+00 
+XAragonite:              9.9753e-01 
+XStrontianite:           2.4717e-03 
+XCa:                     9.4481e-01 
+XSr:                     5.5187e-02 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -1082,11 +1082,11 @@ Misc 2:                  8.5786e-01
 Simulation number:                4 
 Reaction step number:            57 
 SrCO3 added:             5.7000e-04 
-Log Sigma pi:           -8.3139e+00 
-XAragonite:              9.9741e-01 
-XStrontianite:           2.5937e-03 
-XCa:                     9.4688e-01 
-XSr:                     5.3117e-02 
+Log Sigma pi:           -8.3145e+00 
+XAragonite:              9.9748e-01 
+XStrontianite:           2.5193e-03 
+XCa:                     9.4385e-01 
+XSr:                     5.6151e-02 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -1095,11 +1095,11 @@ Misc 2:                  8.5786e-01
 Simulation number:                4 
 Reaction step number:            58 
 SrCO3 added:             5.8000e-04 
-Log Sigma pi:           -8.3135e+00 
-XAragonite:              9.9736e-01 
-XStrontianite:           2.6430e-03 
-XCa:                     9.4597e-01 
-XSr:                     5.4029e-02 
+Log Sigma pi:           -8.3141e+00 
+XAragonite:              9.9743e-01 
+XStrontianite:           2.5671e-03 
+XCa:                     9.4289e-01 
+XSr:                     5.7114e-02 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -1108,11 +1108,11 @@ Misc 2:                  8.5786e-01
 Simulation number:                4 
 Reaction step number:            59 
 SrCO3 added:             5.9000e-04 
-Log Sigma pi:           -8.3131e+00 
-XAragonite:              9.9731e-01 
-XStrontianite:           2.6924e-03 
-XCa:                     9.4506e-01 
-XSr:                     5.4940e-02 
+Log Sigma pi:           -8.3137e+00 
+XAragonite:              9.9738e-01 
+XStrontianite:           2.6151e-03 
+XCa:                     9.4192e-01 
+XSr:                     5.8076e-02 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -1121,11 +1121,11 @@ Misc 2:                  8.5786e-01
 Simulation number:                4 
 Reaction step number:            60 
 SrCO3 added:             6.0000e-04 
-Log Sigma pi:           -8.3127e+00 
-XAragonite:              9.9726e-01 
-XStrontianite:           2.7419e-03 
-XCa:                     9.4415e-01 
-XSr:                     5.5851e-02 
+Log Sigma pi:           -8.3133e+00 
+XAragonite:              9.9734e-01 
+XStrontianite:           2.6631e-03 
+XCa:                     9.4096e-01 
+XSr:                     5.9037e-02 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -1134,11 +1134,11 @@ Misc 2:                  8.5786e-01
 Simulation number:                4 
 Reaction step number:            61 
 SrCO3 added:             6.1000e-04 
-Log Sigma pi:           -8.3123e+00 
-XAragonite:              9.9721e-01 
-XStrontianite:           2.7916e-03 
-XCa:                     9.4324e-01 
-XSr:                     5.6762e-02 
+Log Sigma pi:           -8.3129e+00 
+XAragonite:              9.9729e-01 
+XStrontianite:           2.7114e-03 
+XCa:                     9.4000e-01 
+XSr:                     5.9997e-02 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -1147,11 +1147,11 @@ Misc 2:                  8.5786e-01
 Simulation number:                4 
 Reaction step number:            62 
 SrCO3 added:             6.2000e-04 
-Log Sigma pi:           -8.3119e+00 
-XAragonite:              9.9716e-01 
-XStrontianite:           2.8414e-03 
-XCa:                     9.4233e-01 
-XSr:                     5.7671e-02 
+Log Sigma pi:           -8.3126e+00 
+XAragonite:              9.9724e-01 
+XStrontianite:           2.7597e-03 
+XCa:                     9.3904e-01 
+XSr:                     6.0957e-02 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -1160,11 +1160,11 @@ Misc 2:                  8.5786e-01
 Simulation number:                4 
 Reaction step number:            63 
 SrCO3 added:             6.3000e-04 
-Log Sigma pi:           -8.3115e+00 
-XAragonite:              9.9711e-01 
-XStrontianite:           2.8914e-03 
-XCa:                     9.4142e-01 
-XSr:                     5.8580e-02 
+Log Sigma pi:           -8.3122e+00 
+XAragonite:              9.9719e-01 
+XStrontianite:           2.8082e-03 
+XCa:                     9.3808e-01 
+XSr:                     6.1916e-02 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -1173,11 +1173,11 @@ Misc 2:                  8.5786e-01
 Simulation number:                4 
 Reaction step number:            64 
 SrCO3 added:             6.4000e-04 
-Log Sigma pi:           -8.3111e+00 
-XAragonite:              9.9706e-01 
-XStrontianite:           2.9415e-03 
-XCa:                     9.4051e-01 
-XSr:                     5.9488e-02 
+Log Sigma pi:           -8.3118e+00 
+XAragonite:              9.9714e-01 
+XStrontianite:           2.8568e-03 
+XCa:                     9.3713e-01 
+XSr:                     6.2874e-02 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -1186,11 +1186,11 @@ Misc 2:                  8.5786e-01
 Simulation number:                4 
 Reaction step number:            65 
 SrCO3 added:             6.5000e-04 
-Log Sigma pi:           -8.3107e+00 
-XAragonite:              9.9701e-01 
-XStrontianite:           2.9918e-03 
-XCa:                     9.3960e-01 
-XSr:                     6.0396e-02 
+Log Sigma pi:           -8.3114e+00 
+XAragonite:              9.9709e-01 
+XStrontianite:           2.9056e-03 
+XCa:                     9.3617e-01 
+XSr:                     6.3831e-02 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -1199,11 +1199,11 @@ Misc 2:                  8.5786e-01
 Simulation number:                4 
 Reaction step number:            66 
 SrCO3 added:             6.6000e-04 
-Log Sigma pi:           -8.3104e+00 
-XAragonite:              9.9696e-01 
-XStrontianite:           3.0422e-03 
-XCa:                     9.3870e-01 
-XSr:                     6.1303e-02 
+Log Sigma pi:           -8.3110e+00 
+XAragonite:              9.9705e-01 
+XStrontianite:           2.9545e-03 
+XCa:                     9.3521e-01 
+XSr:                     6.4788e-02 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -1212,11 +1212,11 @@ Misc 2:                  8.5786e-01
 Simulation number:                4 
 Reaction step number:            67 
 SrCO3 added:             6.7000e-04 
-Log Sigma pi:           -8.3100e+00 
-XAragonite:              9.9691e-01 
-XStrontianite:           3.0927e-03 
-XCa:                     9.3779e-01 
-XSr:                     6.2209e-02 
+Log Sigma pi:           -8.3106e+00 
+XAragonite:              9.9700e-01 
+XStrontianite:           3.0035e-03 
+XCa:                     9.3426e-01 
+XSr:                     6.5743e-02 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -1225,11 +1225,11 @@ Misc 2:                  8.5786e-01
 Simulation number:                4 
 Reaction step number:            68 
 SrCO3 added:             6.8000e-04 
-Log Sigma pi:           -8.3096e+00 
-XAragonite:              9.9686e-01 
-XStrontianite:           3.1434e-03 
-XCa:                     9.3689e-01 
-XSr:                     6.3115e-02 
+Log Sigma pi:           -8.3103e+00 
+XAragonite:              9.9695e-01 
+XStrontianite:           3.0527e-03 
+XCa:                     9.3330e-01 
+XSr:                     6.6698e-02 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -1238,11 +1238,11 @@ Misc 2:                  8.5786e-01
 Simulation number:                4 
 Reaction step number:            69 
 SrCO3 added:             6.9000e-04 
-Log Sigma pi:           -8.3092e+00 
-XAragonite:              9.9681e-01 
-XStrontianite:           3.1943e-03 
-XCa:                     9.3598e-01 
-XSr:                     6.4019e-02 
+Log Sigma pi:           -8.3099e+00 
+XAragonite:              9.9690e-01 
+XStrontianite:           3.1020e-03 
+XCa:                     9.3235e-01 
+XSr:                     6.7653e-02 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -1251,11 +1251,11 @@ Misc 2:                  8.5786e-01
 Simulation number:                4 
 Reaction step number:            70 
 SrCO3 added:             7.0000e-04 
-Log Sigma pi:           -8.3088e+00 
-XAragonite:              9.9675e-01 
-XStrontianite:           3.2453e-03 
-XCa:                     9.3508e-01 
-XSr:                     6.4924e-02 
+Log Sigma pi:           -8.3095e+00 
+XAragonite:              9.9685e-01 
+XStrontianite:           3.1515e-03 
+XCa:                     9.3139e-01 
+XSr:                     6.8606e-02 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -1264,11 +1264,11 @@ Misc 2:                  8.5786e-01
 Simulation number:                4 
 Reaction step number:            71 
 SrCO3 added:             7.1000e-04 
-Log Sigma pi:           -8.3084e+00 
-XAragonite:              9.9670e-01 
-XStrontianite:           3.2964e-03 
-XCa:                     9.3417e-01 
-XSr:                     6.5827e-02 
+Log Sigma pi:           -8.3091e+00 
+XAragonite:              9.9680e-01 
+XStrontianite:           3.2011e-03 
+XCa:                     9.3044e-01 
+XSr:                     6.9559e-02 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -1277,11 +1277,11 @@ Misc 2:                  8.5786e-01
 Simulation number:                4 
 Reaction step number:            72 
 SrCO3 added:             7.2000e-04 
-Log Sigma pi:           -8.3080e+00 
-XAragonite:              9.9665e-01 
-XStrontianite:           3.3477e-03 
-XCa:                     9.3327e-01 
-XSr:                     6.6730e-02 
+Log Sigma pi:           -8.3087e+00 
+XAragonite:              9.9675e-01 
+XStrontianite:           3.2509e-03 
+XCa:                     9.2949e-01 
+XSr:                     7.0511e-02 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -1290,11 +1290,11 @@ Misc 2:                  8.5786e-01
 Simulation number:                4 
 Reaction step number:            73 
 SrCO3 added:             7.3000e-04 
-Log Sigma pi:           -8.3076e+00 
-XAragonite:              9.9660e-01 
-XStrontianite:           3.3992e-03 
-XCa:                     9.3237e-01 
-XSr:                     6.7632e-02 
+Log Sigma pi:           -8.3084e+00 
+XAragonite:              9.9670e-01 
+XStrontianite:           3.3008e-03 
+XCa:                     9.2854e-01 
+XSr:                     7.1462e-02 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -1303,11 +1303,11 @@ Misc 2:                  8.5786e-01
 Simulation number:                4 
 Reaction step number:            74 
 SrCO3 added:             7.4000e-04 
-Log Sigma pi:           -8.3072e+00 
-XAragonite:              9.9655e-01 
-XStrontianite:           3.4508e-03 
-XCa:                     9.3147e-01 
-XSr:                     6.8534e-02 
+Log Sigma pi:           -8.3080e+00 
+XAragonite:              9.9665e-01 
+XStrontianite:           3.3508e-03 
+XCa:                     9.2759e-01 
+XSr:                     7.2412e-02 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -1316,11 +1316,11 @@ Misc 2:                  8.5786e-01
 Simulation number:                4 
 Reaction step number:            75 
 SrCO3 added:             7.5000e-04 
-Log Sigma pi:           -8.3068e+00 
-XAragonite:              9.9650e-01 
-XStrontianite:           3.5025e-03 
-XCa:                     9.3057e-01 
-XSr:                     6.9434e-02 
+Log Sigma pi:           -8.3076e+00 
+XAragonite:              9.9660e-01 
+XStrontianite:           3.4010e-03 
+XCa:                     9.2664e-01 
+XSr:                     7.3362e-02 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -1329,11 +1329,11 @@ Misc 2:                  8.5786e-01
 Simulation number:                4 
 Reaction step number:            76 
 SrCO3 added:             7.6000e-04 
-Log Sigma pi:           -8.3064e+00 
-XAragonite:              9.9645e-01 
-XStrontianite:           3.5544e-03 
-XCa:                     9.2967e-01 
-XSr:                     7.0335e-02 
+Log Sigma pi:           -8.3072e+00 
+XAragonite:              9.9655e-01 
+XStrontianite:           3.4514e-03 
+XCa:                     9.2569e-01 
+XSr:                     7.4311e-02 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -1342,11 +1342,11 @@ Misc 2:                  8.5786e-01
 Simulation number:                4 
 Reaction step number:            77 
 SrCO3 added:             7.7000e-04 
-Log Sigma pi:           -8.3061e+00 
-XAragonite:              9.9639e-01 
-XStrontianite:           3.6065e-03 
-XCa:                     9.2877e-01 
-XSr:                     7.1234e-02 
+Log Sigma pi:           -8.3068e+00 
+XAragonite:              9.9650e-01 
+XStrontianite:           3.5018e-03 
+XCa:                     9.2474e-01 
+XSr:                     7.5259e-02 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -1355,11 +1355,11 @@ Misc 2:                  8.5786e-01
 Simulation number:                4 
 Reaction step number:            78 
 SrCO3 added:             7.8000e-04 
-Log Sigma pi:           -8.3057e+00 
-XAragonite:              9.9634e-01 
-XStrontianite:           3.6587e-03 
-XCa:                     9.2787e-01 
-XSr:                     7.2133e-02 
+Log Sigma pi:           -8.3065e+00 
+XAragonite:              9.9645e-01 
+XStrontianite:           3.5525e-03 
+XCa:                     9.2379e-01 
+XSr:                     7.6206e-02 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -1368,11 +1368,11 @@ Misc 2:                  8.5786e-01
 Simulation number:                4 
 Reaction step number:            79 
 SrCO3 added:             7.9000e-04 
-Log Sigma pi:           -8.3053e+00 
-XAragonite:              9.9629e-01 
-XStrontianite:           3.7111e-03 
-XCa:                     9.2697e-01 
-XSr:                     7.3031e-02 
+Log Sigma pi:           -8.3061e+00 
+XAragonite:              9.9640e-01 
+XStrontianite:           3.6033e-03 
+XCa:                     9.2285e-01 
+XSr:                     7.7153e-02 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -1381,11 +1381,11 @@ Misc 2:                  8.5786e-01
 Simulation number:                4 
 Reaction step number:            80 
 SrCO3 added:             8.0000e-04 
-Log Sigma pi:           -8.3049e+00 
-XAragonite:              9.9624e-01 
-XStrontianite:           3.7636e-03 
-XCa:                     9.2607e-01 
-XSr:                     7.3928e-02 
+Log Sigma pi:           -8.3057e+00 
+XAragonite:              9.9635e-01 
+XStrontianite:           3.6542e-03 
+XCa:                     9.2190e-01 
+XSr:                     7.8099e-02 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -1394,11 +1394,11 @@ Misc 2:                  8.5786e-01
 Simulation number:                4 
 Reaction step number:            81 
 SrCO3 added:             8.1000e-04 
-Log Sigma pi:           -8.3045e+00 
-XAragonite:              9.9618e-01 
-XStrontianite:           3.8163e-03 
-XCa:                     9.2517e-01 
-XSr:                     7.4825e-02 
+Log Sigma pi:           -8.3053e+00 
+XAragonite:              9.9629e-01 
+XStrontianite:           3.7053e-03 
+XCa:                     9.2096e-01 
+XSr:                     7.9044e-02 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -1407,11 +1407,11 @@ Misc 2:                  8.5786e-01
 Simulation number:                4 
 Reaction step number:            82 
 SrCO3 added:             8.2000e-04 
-Log Sigma pi:           -8.3041e+00 
-XAragonite:              9.9613e-01 
-XStrontianite:           3.8691e-03 
-XCa:                     9.2428e-01 
-XSr:                     7.5721e-02 
+Log Sigma pi:           -8.3049e+00 
+XAragonite:              9.9624e-01 
+XStrontianite:           3.7565e-03 
+XCa:                     9.2001e-01 
+XSr:                     7.9988e-02 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -1420,11 +1420,11 @@ Misc 2:                  8.5786e-01
 Simulation number:                4 
 Reaction step number:            83 
 SrCO3 added:             8.3000e-04 
-Log Sigma pi:           -8.3037e+00 
-XAragonite:              9.9608e-01 
-XStrontianite:           3.9221e-03 
-XCa:                     9.2338e-01 
-XSr:                     7.6617e-02 
+Log Sigma pi:           -8.3045e+00 
+XAragonite:              9.9619e-01 
+XStrontianite:           3.8079e-03 
+XCa:                     9.1907e-01 
+XSr:                     8.0931e-02 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -1433,11 +1433,11 @@ Misc 2:                  8.5786e-01
 Simulation number:                4 
 Reaction step number:            84 
 SrCO3 added:             8.4000e-04 
-Log Sigma pi:           -8.3033e+00 
-XAragonite:              9.9602e-01 
-XStrontianite:           3.9753e-03 
-XCa:                     9.2249e-01 
-XSr:                     7.7511e-02 
+Log Sigma pi:           -8.3042e+00 
+XAragonite:              9.9614e-01 
+XStrontianite:           3.8595e-03 
+XCa:                     9.1813e-01 
+XSr:                     8.1874e-02 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -1446,11 +1446,11 @@ Misc 2:                  8.5786e-01
 Simulation number:                4 
 Reaction step number:            85 
 SrCO3 added:             8.5000e-04 
-Log Sigma pi:           -8.3029e+00 
-XAragonite:              9.9597e-01 
-XStrontianite:           4.0286e-03 
-XCa:                     9.2159e-01 
-XSr:                     7.8406e-02 
+Log Sigma pi:           -8.3038e+00 
+XAragonite:              9.9609e-01 
+XStrontianite:           3.9111e-03 
+XCa:                     9.1718e-01 
+XSr:                     8.2816e-02 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -1459,11 +1459,11 @@ Misc 2:                  8.5786e-01
 Simulation number:                4 
 Reaction step number:            86 
 SrCO3 added:             8.6000e-04 
-Log Sigma pi:           -8.3025e+00 
-XAragonite:              9.9592e-01 
-XStrontianite:           4.0821e-03 
-XCa:                     9.2070e-01 
-XSr:                     7.9299e-02 
+Log Sigma pi:           -8.3034e+00 
+XAragonite:              9.9604e-01 
+XStrontianite:           3.9630e-03 
+XCa:                     9.1624e-01 
+XSr:                     8.3757e-02 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -1472,11 +1472,11 @@ Misc 2:                  8.5786e-01
 Simulation number:                4 
 Reaction step number:            87 
 SrCO3 added:             8.7000e-04 
-Log Sigma pi:           -8.3021e+00 
-XAragonite:              9.9586e-01 
-XStrontianite:           4.1358e-03 
-XCa:                     9.1981e-01 
-XSr:                     8.0192e-02 
+Log Sigma pi:           -8.3030e+00 
+XAragonite:              9.9599e-01 
+XStrontianite:           4.0150e-03 
+XCa:                     9.1530e-01 
+XSr:                     8.4698e-02 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -1485,11 +1485,11 @@ Misc 2:                  8.5786e-01
 Simulation number:                4 
 Reaction step number:            88 
 SrCO3 added:             8.8000e-04 
-Log Sigma pi:           -8.3017e+00 
-XAragonite:              9.9581e-01 
-XStrontianite:           4.1896e-03 
-XCa:                     9.1892e-01 
-XSr:                     8.1084e-02 
+Log Sigma pi:           -8.3026e+00 
+XAragonite:              9.9593e-01 
+XStrontianite:           4.0672e-03 
+XCa:                     9.1436e-01 
+XSr:                     8.5638e-02 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -1498,11 +1498,11 @@ Misc 2:                  8.5786e-01
 Simulation number:                4 
 Reaction step number:            89 
 SrCO3 added:             8.9000e-04 
-Log Sigma pi:           -8.3014e+00 
-XAragonite:              9.9576e-01 
-XStrontianite:           4.2435e-03 
-XCa:                     9.1802e-01 
-XSr:                     8.1975e-02 
+Log Sigma pi:           -8.3023e+00 
+XAragonite:              9.9588e-01 
+XStrontianite:           4.1195e-03 
+XCa:                     9.1342e-01 
+XSr:                     8.6576e-02 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -1511,11 +1511,11 @@ Misc 2:                  8.5786e-01
 Simulation number:                4 
 Reaction step number:            90 
 SrCO3 added:             9.0000e-04 
-Log Sigma pi:           -8.3010e+00 
-XAragonite:              9.9570e-01 
-XStrontianite:           4.2977e-03 
-XCa:                     9.1713e-01 
-XSr:                     8.2866e-02 
+Log Sigma pi:           -8.3019e+00 
+XAragonite:              9.9583e-01 
+XStrontianite:           4.1719e-03 
+XCa:                     9.1249e-01 
+XSr:                     8.7515e-02 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -1524,11 +1524,11 @@ Misc 2:                  8.5786e-01
 Simulation number:                4 
 Reaction step number:            91 
 SrCO3 added:             9.1000e-04 
-Log Sigma pi:           -8.3006e+00 
-XAragonite:              9.9565e-01 
-XStrontianite:           4.3520e-03 
-XCa:                     9.1624e-01 
-XSr:                     8.3756e-02 
+Log Sigma pi:           -8.3015e+00 
+XAragonite:              9.9578e-01 
+XStrontianite:           4.2246e-03 
+XCa:                     9.1155e-01 
+XSr:                     8.8452e-02 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -1537,11 +1537,11 @@ Misc 2:                  8.5786e-01
 Simulation number:                4 
 Reaction step number:            92 
 SrCO3 added:             9.2000e-04 
-Log Sigma pi:           -8.3002e+00 
-XAragonite:              9.9559e-01 
-XStrontianite:           4.4064e-03 
-XCa:                     9.1535e-01 
-XSr:                     8.4645e-02 
+Log Sigma pi:           -8.3011e+00 
+XAragonite:              9.9572e-01 
+XStrontianite:           4.2774e-03 
+XCa:                     9.1061e-01 
+XSr:                     8.9389e-02 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -1550,11 +1550,11 @@ Misc 2:                  8.5786e-01
 Simulation number:                4 
 Reaction step number:            93 
 SrCO3 added:             9.3000e-04 
-Log Sigma pi:           -8.2998e+00 
-XAragonite:              9.9554e-01 
-XStrontianite:           4.4611e-03 
-XCa:                     9.1447e-01 
-XSr:                     8.5534e-02 
+Log Sigma pi:           -8.3007e+00 
+XAragonite:              9.9567e-01 
+XStrontianite:           4.3303e-03 
+XCa:                     9.0968e-01 
+XSr:                     9.0324e-02 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -1563,11 +1563,11 @@ Misc 2:                  8.5786e-01
 Simulation number:                4 
 Reaction step number:            94 
 SrCO3 added:             9.4000e-04 
-Log Sigma pi:           -8.2994e+00 
-XAragonite:              9.9548e-01 
-XStrontianite:           4.5159e-03 
-XCa:                     9.1358e-01 
-XSr:                     8.6422e-02 
+Log Sigma pi:           -8.3003e+00 
+XAragonite:              9.9562e-01 
+XStrontianite:           4.3834e-03 
+XCa:                     9.0874e-01 
+XSr:                     9.1260e-02 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -1576,11 +1576,11 @@ Misc 2:                  8.5786e-01
 Simulation number:                4 
 Reaction step number:            95 
 SrCO3 added:             9.5000e-04 
-Log Sigma pi:           -8.2990e+00 
-XAragonite:              9.9543e-01 
-XStrontianite:           4.5708e-03 
-XCa:                     9.1269e-01 
-XSr:                     8.7309e-02 
+Log Sigma pi:           -8.3000e+00 
+XAragonite:              9.9556e-01 
+XStrontianite:           4.4367e-03 
+XCa:                     9.0781e-01 
+XSr:                     9.2194e-02 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -1589,11 +1589,11 @@ Misc 2:                  8.5786e-01
 Simulation number:                4 
 Reaction step number:            96 
 SrCO3 added:             9.6000e-04 
-Log Sigma pi:           -8.2986e+00 
-XAragonite:              9.9537e-01 
-XStrontianite:           4.6260e-03 
-XCa:                     9.1180e-01 
-XSr:                     8.8196e-02 
+Log Sigma pi:           -8.2996e+00 
+XAragonite:              9.9551e-01 
+XStrontianite:           4.4901e-03 
+XCa:                     9.0687e-01 
+XSr:                     9.3127e-02 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -1602,11 +1602,11 @@ Misc 2:                  8.5786e-01
 Simulation number:                4 
 Reaction step number:            97 
 SrCO3 added:             9.7000e-04 
-Log Sigma pi:           -8.2982e+00 
-XAragonite:              9.9532e-01 
-XStrontianite:           4.6813e-03 
-XCa:                     9.1092e-01 
-XSr:                     8.9082e-02 
+Log Sigma pi:           -8.2992e+00 
+XAragonite:              9.9546e-01 
+XStrontianite:           4.5437e-03 
+XCa:                     9.0594e-01 
+XSr:                     9.4060e-02 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -1615,11 +1615,11 @@ Misc 2:                  8.5786e-01
 Simulation number:                4 
 Reaction step number:            98 
 SrCO3 added:             9.8000e-04 
-Log Sigma pi:           -8.2978e+00 
-XAragonite:              9.9526e-01 
-XStrontianite:           4.7368e-03 
-XCa:                     9.1003e-01 
-XSr:                     8.9967e-02 
+Log Sigma pi:           -8.2988e+00 
+XAragonite:              9.9540e-01 
+XStrontianite:           4.5975e-03 
+XCa:                     9.0501e-01 
+XSr:                     9.4992e-02 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -1628,11 +1628,11 @@ Misc 2:                  8.5786e-01
 Simulation number:                4 
 Reaction step number:            99 
 SrCO3 added:             9.9000e-04 
-Log Sigma pi:           -8.2974e+00 
-XAragonite:              9.9521e-01 
-XStrontianite:           4.7924e-03 
-XCa:                     9.0915e-01 
-XSr:                     9.0852e-02 
+Log Sigma pi:           -8.2984e+00 
+XAragonite:              9.9535e-01 
+XStrontianite:           4.6514e-03 
+XCa:                     9.0408e-01 
+XSr:                     9.5924e-02 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -1641,11 +1641,11 @@ Misc 2:                  8.5786e-01
 Simulation number:                4 
 Reaction step number:           100 
 SrCO3 added:             1.0000e-03 
-Log Sigma pi:           -8.2974e+00 
-XAragonite:              9.8284e-01 
-XStrontianite:           1.7161e-02 
-XCa:                     9.0898e-01 
-XSr:                     9.1023e-02 
+Log Sigma pi:           -8.2980e+00 
+XAragonite:              9.9529e-01 
+XStrontianite:           4.7055e-03 
+XCa:                     9.0315e-01 
+XSr:                     9.6854e-02 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -1654,11 +1654,11 @@ Misc 2:                  8.5786e-01
 Simulation number:                4 
 Reaction step number:           101 
 SrCO3 added:             1.0100e-03 
-Log Sigma pi:           -8.2974e+00 
-XAragonite:              9.6795e-01 
-XStrontianite:           3.2055e-02 
-XCa:                     9.0898e-01 
-XSr:                     9.1023e-02 
+Log Sigma pi:           -8.2977e+00 
+XAragonite:              9.9524e-01 
+XStrontianite:           4.7598e-03 
+XCa:                     9.0222e-01 
+XSr:                     9.7784e-02 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -1668,10 +1668,10 @@ Simulation number:                4
 Reaction step number:           102 
 SrCO3 added:             1.0200e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              9.5350e-01 
-XStrontianite:           4.6504e-02 
-XCa:                     9.0898e-01 
-XSr:                     9.1023e-02 
+XAragonite:              9.9210e-01 
+XStrontianite:           7.9009e-03 
+XCa:                     9.0147e-01 
+XSr:                     9.8526e-02 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -1681,10 +1681,10 @@ Simulation number:                4
 Reaction step number:           103 
 SrCO3 added:             1.0300e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              9.3947e-01 
-XStrontianite:           6.0528e-02 
-XCa:                     9.0898e-01 
-XSr:                     9.1023e-02 
+XAragonite:              9.7702e-01 
+XStrontianite:           2.2983e-02 
+XCa:                     9.0147e-01 
+XSr:                     9.8526e-02 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -1694,10 +1694,10 @@ Simulation number:                4
 Reaction step number:           104 
 SrCO3 added:             1.0400e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              9.2585e-01 
-XStrontianite:           7.4146e-02 
-XCa:                     9.0898e-01 
-XSr:                     9.1023e-02 
+XAragonite:              9.6239e-01 
+XStrontianite:           3.7613e-02 
+XCa:                     9.0147e-01 
+XSr:                     9.8526e-02 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -1707,10 +1707,10 @@ Simulation number:                4
 Reaction step number:           105 
 SrCO3 added:             1.0500e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              9.1263e-01 
-XStrontianite:           8.7374e-02 
-XCa:                     9.0898e-01 
-XSr:                     9.1023e-02 
+XAragonite:              9.4819e-01 
+XStrontianite:           5.1812e-02 
+XCa:                     9.0147e-01 
+XSr:                     9.8526e-02 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -1720,10 +1720,10 @@ Simulation number:                4
 Reaction step number:           106 
 SrCO3 added:             1.0600e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              8.9977e-01 
-XStrontianite:           1.0023e-01 
-XCa:                     9.0898e-01 
-XSr:                     9.1023e-02 
+XAragonite:              9.3440e-01 
+XStrontianite:           6.5598e-02 
+XCa:                     9.0147e-01 
+XSr:                     9.8526e-02 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -1733,10 +1733,10 @@ Simulation number:                4
 Reaction step number:           107 
 SrCO3 added:             1.0700e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              8.8727e-01 
-XStrontianite:           1.1273e-01 
-XCa:                     9.0898e-01 
-XSr:                     9.1023e-02 
+XAragonite:              9.2101e-01 
+XStrontianite:           7.8988e-02 
+XCa:                     9.0147e-01 
+XSr:                     9.8526e-02 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -1746,10 +1746,10 @@ Simulation number:                4
 Reaction step number:           108 
 SrCO3 added:             1.0800e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              8.7512e-01 
-XStrontianite:           1.2488e-01 
-XCa:                     9.0898e-01 
-XSr:                     9.1023e-02 
+XAragonite:              9.0800e-01 
+XStrontianite:           9.2000e-02 
+XCa:                     9.0147e-01 
+XSr:                     9.8526e-02 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -1759,10 +1759,10 @@ Simulation number:                4
 Reaction step number:           109 
 SrCO3 added:             1.0900e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              8.6329e-01 
-XStrontianite:           1.3671e-01 
-XCa:                     9.0898e-01 
-XSr:                     9.1023e-02 
+XAragonite:              8.9535e-01 
+XStrontianite:           1.0465e-01 
+XCa:                     9.0147e-01 
+XSr:                     9.8526e-02 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -1772,10 +1772,10 @@ Simulation number:                4
 Reaction step number:           110 
 SrCO3 added:             1.1000e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              8.5178e-01 
-XStrontianite:           1.4822e-01 
-XCa:                     9.0898e-01 
-XSr:                     9.1023e-02 
+XAragonite:              8.8305e-01 
+XStrontianite:           1.1695e-01 
+XCa:                     9.0147e-01 
+XSr:                     9.8526e-02 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -1785,10 +1785,10 @@ Simulation number:                4
 Reaction step number:           111 
 SrCO3 added:             1.1100e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              8.4057e-01 
-XStrontianite:           1.5943e-01 
-XCa:                     9.0898e-01 
-XSr:                     9.1023e-02 
+XAragonite:              8.7108e-01 
+XStrontianite:           1.2892e-01 
+XCa:                     9.0147e-01 
+XSr:                     9.8526e-02 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -1798,10 +1798,10 @@ Simulation number:                4
 Reaction step number:           112 
 SrCO3 added:             1.1200e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              8.2965e-01 
-XStrontianite:           1.7035e-01 
-XCa:                     9.0898e-01 
-XSr:                     9.1023e-02 
+XAragonite:              8.5943e-01 
+XStrontianite:           1.4057e-01 
+XCa:                     9.0147e-01 
+XSr:                     9.8526e-02 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -1811,10 +1811,10 @@ Simulation number:                4
 Reaction step number:           113 
 SrCO3 added:             1.1300e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              8.1901e-01 
-XStrontianite:           1.8099e-01 
-XCa:                     9.0898e-01 
-XSr:                     9.1023e-02 
+XAragonite:              8.4809e-01 
+XStrontianite:           1.5191e-01 
+XCa:                     9.0147e-01 
+XSr:                     9.8526e-02 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -1824,10 +1824,10 @@ Simulation number:                4
 Reaction step number:           114 
 SrCO3 added:             1.1400e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              8.0864e-01 
-XStrontianite:           1.9136e-01 
-XCa:                     9.0898e-01 
-XSr:                     9.1023e-02 
+XAragonite:              8.3704e-01 
+XStrontianite:           1.6296e-01 
+XCa:                     9.0147e-01 
+XSr:                     9.8526e-02 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -1837,10 +1837,10 @@ Simulation number:                4
 Reaction step number:           115 
 SrCO3 added:             1.1500e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              7.9853e-01 
-XStrontianite:           2.0147e-01 
-XCa:                     9.0898e-01 
-XSr:                     9.1023e-02 
+XAragonite:              8.2628e-01 
+XStrontianite:           1.7372e-01 
+XCa:                     9.0147e-01 
+XSr:                     9.8526e-02 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -1850,10 +1850,10 @@ Simulation number:                4
 Reaction step number:           116 
 SrCO3 added:             1.1600e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              7.8867e-01 
-XStrontianite:           2.1133e-01 
-XCa:                     9.0898e-01 
-XSr:                     9.1023e-02 
+XAragonite:              8.1579e-01 
+XStrontianite:           1.8421e-01 
+XCa:                     9.0147e-01 
+XSr:                     9.8526e-02 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -1863,10 +1863,10 @@ Simulation number:                4
 Reaction step number:           117 
 SrCO3 added:             1.1700e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              7.7905e-01 
-XStrontianite:           2.2095e-01 
-XCa:                     9.0898e-01 
-XSr:                     9.1023e-02 
+XAragonite:              8.0557e-01 
+XStrontianite:           1.9443e-01 
+XCa:                     9.0147e-01 
+XSr:                     9.8526e-02 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -1876,10 +1876,10 @@ Simulation number:                4
 Reaction step number:           118 
 SrCO3 added:             1.1800e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              7.6967e-01 
-XStrontianite:           2.3033e-01 
-XCa:                     9.0898e-01 
-XSr:                     9.1023e-02 
+XAragonite:              7.9560e-01 
+XStrontianite:           2.0440e-01 
+XCa:                     9.0147e-01 
+XSr:                     9.8526e-02 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -1889,10 +1889,10 @@ Simulation number:                4
 Reaction step number:           119 
 SrCO3 added:             1.1900e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              7.6050e-01 
-XStrontianite:           2.3950e-01 
-XCa:                     9.0898e-01 
-XSr:                     9.1023e-02 
+XAragonite:              7.8587e-01 
+XStrontianite:           2.1413e-01 
+XCa:                     9.0147e-01 
+XSr:                     9.8526e-02 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -1902,10 +1902,10 @@ Simulation number:                4
 Reaction step number:           120 
 SrCO3 added:             1.2000e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              7.5155e-01 
-XStrontianite:           2.4845e-01 
-XCa:                     9.0898e-01 
-XSr:                     9.1023e-02 
+XAragonite:              7.7637e-01 
+XStrontianite:           2.2363e-01 
+XCa:                     9.0147e-01 
+XSr:                     9.8526e-02 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -1915,10 +1915,10 @@ Simulation number:                4
 Reaction step number:           121 
 SrCO3 added:             1.2100e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              7.4281e-01 
-XStrontianite:           2.5719e-01 
-XCa:                     9.0898e-01 
-XSr:                     9.1023e-02 
+XAragonite:              7.6711e-01 
+XStrontianite:           2.3289e-01 
+XCa:                     9.0147e-01 
+XSr:                     9.8526e-02 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -1928,10 +1928,10 @@ Simulation number:                4
 Reaction step number:           122 
 SrCO3 added:             1.2200e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              7.3428e-01 
-XStrontianite:           2.6572e-01 
-XCa:                     9.0898e-01 
-XSr:                     9.1023e-02 
+XAragonite:              7.5806e-01 
+XStrontianite:           2.4194e-01 
+XCa:                     9.0147e-01 
+XSr:                     9.8526e-02 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -1941,10 +1941,10 @@ Simulation number:                4
 Reaction step number:           123 
 SrCO3 added:             1.2300e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              7.2593e-01 
-XStrontianite:           2.7407e-01 
-XCa:                     9.0898e-01 
-XSr:                     9.1023e-02 
+XAragonite:              7.4922e-01 
+XStrontianite:           2.5078e-01 
+XCa:                     9.0147e-01 
+XSr:                     9.8526e-02 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -1954,10 +1954,10 @@ Simulation number:                4
 Reaction step number:           124 
 SrCO3 added:             1.2400e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              7.1777e-01 
-XStrontianite:           2.8223e-01 
-XCa:                     9.0898e-01 
-XSr:                     9.1023e-02 
+XAragonite:              7.4059e-01 
+XStrontianite:           2.5941e-01 
+XCa:                     9.0147e-01 
+XSr:                     9.8526e-02 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -1967,10 +1967,10 @@ Simulation number:                4
 Reaction step number:           125 
 SrCO3 added:             1.2500e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              7.0980e-01 
-XStrontianite:           2.9020e-01 
-XCa:                     9.0898e-01 
-XSr:                     9.1023e-02 
+XAragonite:              7.3215e-01 
+XStrontianite:           2.6785e-01 
+XCa:                     9.0147e-01 
+XSr:                     9.8526e-02 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -1980,10 +1980,10 @@ Simulation number:                4
 Reaction step number:           126 
 SrCO3 added:             1.2600e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              7.0200e-01 
-XStrontianite:           2.9800e-01 
-XCa:                     9.0898e-01 
-XSr:                     9.1023e-02 
+XAragonite:              7.2390e-01 
+XStrontianite:           2.7610e-01 
+XCa:                     9.0147e-01 
+XSr:                     9.8526e-02 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -1993,10 +1993,10 @@ Simulation number:                4
 Reaction step number:           127 
 SrCO3 added:             1.2700e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              6.9436e-01 
-XStrontianite:           3.0564e-01 
-XCa:                     9.0898e-01 
-XSr:                     9.1023e-02 
+XAragonite:              7.1584e-01 
+XStrontianite:           2.8416e-01 
+XCa:                     9.0147e-01 
+XSr:                     9.8526e-02 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -2006,10 +2006,10 @@ Simulation number:                4
 Reaction step number:           128 
 SrCO3 added:             1.2800e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              6.8690e-01 
-XStrontianite:           3.1310e-01 
-XCa:                     9.0898e-01 
-XSr:                     9.1023e-02 
+XAragonite:              7.0796e-01 
+XStrontianite:           2.9204e-01 
+XCa:                     9.0147e-01 
+XSr:                     9.8526e-02 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -2019,10 +2019,10 @@ Simulation number:                4
 Reaction step number:           129 
 SrCO3 added:             1.2900e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              6.7959e-01 
-XStrontianite:           3.2041e-01 
-XCa:                     9.0898e-01 
-XSr:                     9.1023e-02 
+XAragonite:              7.0024e-01 
+XStrontianite:           2.9976e-01 
+XCa:                     9.0147e-01 
+XSr:                     9.8526e-02 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -2032,10 +2032,10 @@ Simulation number:                4
 Reaction step number:           130 
 SrCO3 added:             1.3000e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              6.7243e-01 
-XStrontianite:           3.2757e-01 
-XCa:                     9.0898e-01 
-XSr:                     9.1023e-02 
+XAragonite:              6.9270e-01 
+XStrontianite:           3.0730e-01 
+XCa:                     9.0147e-01 
+XSr:                     9.8526e-02 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -2045,10 +2045,10 @@ Simulation number:                4
 Reaction step number:           131 
 SrCO3 added:             1.3100e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              6.6543e-01 
-XStrontianite:           3.3457e-01 
-XCa:                     9.0898e-01 
-XSr:                     9.1023e-02 
+XAragonite:              6.8531e-01 
+XStrontianite:           3.1469e-01 
+XCa:                     9.0147e-01 
+XSr:                     9.8526e-02 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -2058,10 +2058,10 @@ Simulation number:                4
 Reaction step number:           132 
 SrCO3 added:             1.3200e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              6.5857e-01 
-XStrontianite:           3.4143e-01 
-XCa:                     9.0898e-01 
-XSr:                     9.1023e-02 
+XAragonite:              6.7808e-01 
+XStrontianite:           3.2192e-01 
+XCa:                     9.0147e-01 
+XSr:                     9.8526e-02 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -2071,10 +2071,10 @@ Simulation number:                4
 Reaction step number:           133 
 SrCO3 added:             1.3300e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              6.5185e-01 
-XStrontianite:           3.4815e-01 
-XCa:                     9.0898e-01 
-XSr:                     9.1023e-02 
+XAragonite:              6.7100e-01 
+XStrontianite:           3.2900e-01 
+XCa:                     9.0147e-01 
+XSr:                     9.8526e-02 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -2084,10 +2084,10 @@ Simulation number:                4
 Reaction step number:           134 
 SrCO3 added:             1.3400e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              6.4526e-01 
-XStrontianite:           3.5474e-01 
-XCa:                     9.0898e-01 
-XSr:                     9.1023e-02 
+XAragonite:              6.6407e-01 
+XStrontianite:           3.3593e-01 
+XCa:                     9.0147e-01 
+XSr:                     9.8526e-02 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -2097,10 +2097,10 @@ Simulation number:                4
 Reaction step number:           135 
 SrCO3 added:             1.3500e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              6.3881e-01 
-XStrontianite:           3.6119e-01 
-XCa:                     9.0898e-01 
-XSr:                     9.1023e-02 
+XAragonite:              6.5727e-01 
+XStrontianite:           3.4273e-01 
+XCa:                     9.0147e-01 
+XSr:                     9.8526e-02 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -2110,10 +2110,10 @@ Simulation number:                4
 Reaction step number:           136 
 SrCO3 added:             1.3600e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              6.3248e-01 
-XStrontianite:           3.6752e-01 
-XCa:                     9.0898e-01 
-XSr:                     9.1023e-02 
+XAragonite:              6.5062e-01 
+XStrontianite:           3.4938e-01 
+XCa:                     9.0147e-01 
+XSr:                     9.8526e-02 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -2123,10 +2123,10 @@ Simulation number:                4
 Reaction step number:           137 
 SrCO3 added:             1.3700e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              6.2628e-01 
-XStrontianite:           3.7372e-01 
-XCa:                     9.0898e-01 
-XSr:                     9.1023e-02 
+XAragonite:              6.4410e-01 
+XStrontianite:           3.5590e-01 
+XCa:                     9.0147e-01 
+XSr:                     9.8526e-02 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -2136,10 +2136,10 @@ Simulation number:                4
 Reaction step number:           138 
 SrCO3 added:             1.3800e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              6.2020e-01 
-XStrontianite:           3.7980e-01 
-XCa:                     9.0898e-01 
-XSr:                     9.1023e-02 
+XAragonite:              6.3771e-01 
+XStrontianite:           3.6229e-01 
+XCa:                     9.0147e-01 
+XSr:                     9.8526e-02 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -2149,10 +2149,10 @@ Simulation number:                4
 Reaction step number:           139 
 SrCO3 added:             1.3900e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              6.1424e-01 
-XStrontianite:           3.8576e-01 
-XCa:                     9.0898e-01 
-XSr:                     9.1023e-02 
+XAragonite:              6.3144e-01 
+XStrontianite:           3.6856e-01 
+XCa:                     9.0147e-01 
+XSr:                     9.8526e-02 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -2162,10 +2162,10 @@ Simulation number:                4
 Reaction step number:           140 
 SrCO3 added:             1.4000e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              6.0839e-01 
-XStrontianite:           3.9161e-01 
-XCa:                     9.0898e-01 
-XSr:                     9.1023e-02 
+XAragonite:              6.2530e-01 
+XStrontianite:           3.7470e-01 
+XCa:                     9.0147e-01 
+XSr:                     9.8526e-02 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -2175,10 +2175,10 @@ Simulation number:                4
 Reaction step number:           141 
 SrCO3 added:             1.4100e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              6.0265e-01 
-XStrontianite:           3.9735e-01 
-XCa:                     9.0898e-01 
-XSr:                     9.1023e-02 
+XAragonite:              6.1927e-01 
+XStrontianite:           3.8073e-01 
+XCa:                     9.0147e-01 
+XSr:                     9.8526e-02 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -2188,10 +2188,10 @@ Simulation number:                4
 Reaction step number:           142 
 SrCO3 added:             1.4200e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              5.9701e-01 
-XStrontianite:           4.0299e-01 
-XCa:                     9.0898e-01 
-XSr:                     9.1023e-02 
+XAragonite:              6.1336e-01 
+XStrontianite:           3.8664e-01 
+XCa:                     9.0147e-01 
+XSr:                     9.8526e-02 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -2201,10 +2201,10 @@ Simulation number:                4
 Reaction step number:           143 
 SrCO3 added:             1.4300e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              5.9149e-01 
-XStrontianite:           4.0851e-01 
-XCa:                     9.0898e-01 
-XSr:                     9.1023e-02 
+XAragonite:              6.0757e-01 
+XStrontianite:           3.9243e-01 
+XCa:                     9.0147e-01 
+XSr:                     9.8526e-02 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -2214,10 +2214,10 @@ Simulation number:                4
 Reaction step number:           144 
 SrCO3 added:             1.4400e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              5.8606e-01 
-XStrontianite:           4.1394e-01 
-XCa:                     9.0898e-01 
-XSr:                     9.1023e-02 
+XAragonite:              6.0188e-01 
+XStrontianite:           3.9812e-01 
+XCa:                     9.0147e-01 
+XSr:                     9.8526e-02 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -2227,10 +2227,10 @@ Simulation number:                4
 Reaction step number:           145 
 SrCO3 added:             1.4500e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              5.8073e-01 
-XStrontianite:           4.1927e-01 
-XCa:                     9.0898e-01 
-XSr:                     9.1023e-02 
+XAragonite:              5.9629e-01 
+XStrontianite:           4.0371e-01 
+XCa:                     9.0147e-01 
+XSr:                     9.8526e-02 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -2240,10 +2240,10 @@ Simulation number:                4
 Reaction step number:           146 
 SrCO3 added:             1.4600e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              5.7550e-01 
-XStrontianite:           4.2450e-01 
-XCa:                     9.0898e-01 
-XSr:                     9.1023e-02 
+XAragonite:              5.9081e-01 
+XStrontianite:           4.0919e-01 
+XCa:                     9.0147e-01 
+XSr:                     9.8526e-02 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -2253,10 +2253,10 @@ Simulation number:                4
 Reaction step number:           147 
 SrCO3 added:             1.4700e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              5.7036e-01 
-XStrontianite:           4.2964e-01 
-XCa:                     9.0898e-01 
-XSr:                     9.1023e-02 
+XAragonite:              5.8543e-01 
+XStrontianite:           4.1457e-01 
+XCa:                     9.0147e-01 
+XSr:                     9.8526e-02 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -2266,10 +2266,10 @@ Simulation number:                4
 Reaction step number:           148 
 SrCO3 added:             1.4800e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              5.6531e-01 
-XStrontianite:           4.3469e-01 
-XCa:                     9.0898e-01 
-XSr:                     9.1023e-02 
+XAragonite:              5.8014e-01 
+XStrontianite:           4.1986e-01 
+XCa:                     9.0147e-01 
+XSr:                     9.8526e-02 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -2279,10 +2279,10 @@ Simulation number:                4
 Reaction step number:           149 
 SrCO3 added:             1.4900e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              5.6035e-01 
-XStrontianite:           4.3965e-01 
-XCa:                     9.0898e-01 
-XSr:                     9.1023e-02 
+XAragonite:              5.7495e-01 
+XStrontianite:           4.2505e-01 
+XCa:                     9.0147e-01 
+XSr:                     9.8526e-02 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -2292,10 +2292,10 @@ Simulation number:                4
 Reaction step number:           150 
 SrCO3 added:             1.5000e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              5.5548e-01 
-XStrontianite:           4.4452e-01 
-XCa:                     9.0898e-01 
-XSr:                     9.1023e-02 
+XAragonite:              5.6986e-01 
+XStrontianite:           4.3014e-01 
+XCa:                     9.0147e-01 
+XSr:                     9.8526e-02 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -2305,10 +2305,10 @@ Simulation number:                4
 Reaction step number:           151 
 SrCO3 added:             1.5100e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              5.5069e-01 
-XStrontianite:           4.4931e-01 
-XCa:                     9.0898e-01 
-XSr:                     9.1023e-02 
+XAragonite:              5.6485e-01 
+XStrontianite:           4.3515e-01 
+XCa:                     9.0147e-01 
+XSr:                     9.8526e-02 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -2318,10 +2318,10 @@ Simulation number:                4
 Reaction step number:           152 
 SrCO3 added:             1.5200e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              5.4598e-01 
-XStrontianite:           4.5402e-01 
-XCa:                     9.0898e-01 
-XSr:                     9.1023e-02 
+XAragonite:              5.5993e-01 
+XStrontianite:           4.4007e-01 
+XCa:                     9.0147e-01 
+XSr:                     9.8526e-02 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -2331,10 +2331,10 @@ Simulation number:                4
 Reaction step number:           153 
 SrCO3 added:             1.5300e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              5.4136e-01 
-XStrontianite:           4.5864e-01 
-XCa:                     9.0898e-01 
-XSr:                     9.1023e-02 
+XAragonite:              5.5509e-01 
+XStrontianite:           4.4491e-01 
+XCa:                     9.0147e-01 
+XSr:                     9.8526e-02 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -2344,10 +2344,10 @@ Simulation number:                4
 Reaction step number:           154 
 SrCO3 added:             1.5400e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              5.3681e-01 
-XStrontianite:           4.6319e-01 
-XCa:                     9.0898e-01 
-XSr:                     9.1023e-02 
+XAragonite:              5.5034e-01 
+XStrontianite:           4.4966e-01 
+XCa:                     9.0147e-01 
+XSr:                     9.8526e-02 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -2357,10 +2357,10 @@ Simulation number:                4
 Reaction step number:           155 
 SrCO3 added:             1.5500e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              5.3233e-01 
-XStrontianite:           4.6767e-01 
-XCa:                     9.0898e-01 
-XSr:                     9.1023e-02 
+XAragonite:              5.4566e-01 
+XStrontianite:           4.5434e-01 
+XCa:                     9.0147e-01 
+XSr:                     9.8526e-02 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -2370,10 +2370,10 @@ Simulation number:                4
 Reaction step number:           156 
 SrCO3 added:             1.5600e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              5.2793e-01 
-XStrontianite:           4.7207e-01 
-XCa:                     9.0898e-01 
-XSr:                     9.1023e-02 
+XAragonite:              5.4107e-01 
+XStrontianite:           4.5893e-01 
+XCa:                     9.0147e-01 
+XSr:                     9.8526e-02 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -2383,10 +2383,10 @@ Simulation number:                4
 Reaction step number:           157 
 SrCO3 added:             1.5700e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              5.2360e-01 
-XStrontianite:           4.7640e-01 
-XCa:                     9.0898e-01 
-XSr:                     9.1023e-02 
+XAragonite:              5.3655e-01 
+XStrontianite:           4.6345e-01 
+XCa:                     9.0147e-01 
+XSr:                     9.8526e-02 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -2396,10 +2396,10 @@ Simulation number:                4
 Reaction step number:           158 
 SrCO3 added:             1.5800e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              5.1935e-01 
-XStrontianite:           4.8065e-01 
-XCa:                     9.0898e-01 
-XSr:                     9.1023e-02 
+XAragonite:              5.3211e-01 
+XStrontianite:           4.6789e-01 
+XCa:                     9.0147e-01 
+XSr:                     9.8526e-02 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -2409,10 +2409,10 @@ Simulation number:                4
 Reaction step number:           159 
 SrCO3 added:             1.5900e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              5.1516e-01 
-XStrontianite:           4.8484e-01 
-XCa:                     9.0898e-01 
-XSr:                     9.1023e-02 
+XAragonite:              5.2774e-01 
+XStrontianite:           4.7226e-01 
+XCa:                     9.0147e-01 
+XSr:                     9.8526e-02 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -2422,10 +2422,10 @@ Simulation number:                4
 Reaction step number:           160 
 SrCO3 added:             1.6000e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              5.1104e-01 
-XStrontianite:           4.8896e-01 
-XCa:                     9.0898e-01 
-XSr:                     9.1023e-02 
+XAragonite:              5.2344e-01 
+XStrontianite:           4.7656e-01 
+XCa:                     9.0147e-01 
+XSr:                     9.8526e-02 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -2435,10 +2435,10 @@ Simulation number:                4
 Reaction step number:           161 
 SrCO3 added:             1.6100e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              5.0698e-01 
-XStrontianite:           4.9302e-01 
-XCa:                     9.0898e-01 
-XSr:                     9.1023e-02 
+XAragonite:              5.1921e-01 
+XStrontianite:           4.8079e-01 
+XCa:                     9.0147e-01 
+XSr:                     9.8526e-02 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -2448,10 +2448,10 @@ Simulation number:                4
 Reaction step number:           162 
 SrCO3 added:             1.6200e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              5.0299e-01 
-XStrontianite:           4.9701e-01 
-XCa:                     9.0898e-01 
-XSr:                     9.1023e-02 
+XAragonite:              5.1505e-01 
+XStrontianite:           4.8495e-01 
+XCa:                     9.0147e-01 
+XSr:                     9.8526e-02 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -2461,10 +2461,10 @@ Simulation number:                4
 Reaction step number:           163 
 SrCO3 added:             1.6300e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              4.9906e-01 
-XStrontianite:           5.0094e-01 
-XCa:                     9.0898e-01 
-XSr:                     9.1023e-02 
+XAragonite:              5.1096e-01 
+XStrontianite:           4.8904e-01 
+XCa:                     9.0147e-01 
+XSr:                     9.8526e-02 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -2474,10 +2474,10 @@ Simulation number:                4
 Reaction step number:           164 
 SrCO3 added:             1.6400e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              4.9519e-01 
-XStrontianite:           5.0481e-01 
-XCa:                     9.0898e-01 
-XSr:                     9.1023e-02 
+XAragonite:              5.0693e-01 
+XStrontianite:           4.9307e-01 
+XCa:                     9.0147e-01 
+XSr:                     9.8526e-02 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -2487,10 +2487,10 @@ Simulation number:                4
 Reaction step number:           165 
 SrCO3 added:             1.6500e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              4.9138e-01 
-XStrontianite:           5.0862e-01 
-XCa:                     9.0898e-01 
-XSr:                     9.1023e-02 
+XAragonite:              5.0296e-01 
+XStrontianite:           4.9704e-01 
+XCa:                     9.0147e-01 
+XSr:                     9.8526e-02 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -2500,10 +2500,10 @@ Simulation number:                4
 Reaction step number:           166 
 SrCO3 added:             1.6600e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              4.8763e-01 
-XStrontianite:           5.1237e-01 
-XCa:                     9.0898e-01 
-XSr:                     9.1023e-02 
+XAragonite:              4.9906e-01 
+XStrontianite:           5.0094e-01 
+XCa:                     9.0147e-01 
+XSr:                     9.8526e-02 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -2513,10 +2513,10 @@ Simulation number:                4
 Reaction step number:           167 
 SrCO3 added:             1.6700e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              4.8393e-01 
-XStrontianite:           5.1607e-01 
-XCa:                     9.0898e-01 
-XSr:                     9.1023e-02 
+XAragonite:              4.9521e-01 
+XStrontianite:           5.0479e-01 
+XCa:                     9.0147e-01 
+XSr:                     9.8526e-02 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -2526,10 +2526,10 @@ Simulation number:                4
 Reaction step number:           168 
 SrCO3 added:             1.6800e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              4.8030e-01 
-XStrontianite:           5.1970e-01 
-XCa:                     9.0898e-01 
-XSr:                     9.1023e-02 
+XAragonite:              4.9142e-01 
+XStrontianite:           5.0858e-01 
+XCa:                     9.0147e-01 
+XSr:                     9.8526e-02 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -2539,10 +2539,10 @@ Simulation number:                4
 Reaction step number:           169 
 SrCO3 added:             1.6900e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              4.7671e-01 
-XStrontianite:           5.2329e-01 
-XCa:                     9.0898e-01 
-XSr:                     9.1023e-02 
+XAragonite:              4.8769e-01 
+XStrontianite:           5.1231e-01 
+XCa:                     9.0147e-01 
+XSr:                     9.8526e-02 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -2552,10 +2552,10 @@ Simulation number:                4
 Reaction step number:           170 
 SrCO3 added:             1.7000e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              4.7318e-01 
-XStrontianite:           5.2682e-01 
-XCa:                     9.0898e-01 
-XSr:                     9.1023e-02 
+XAragonite:              4.8402e-01 
+XStrontianite:           5.1598e-01 
+XCa:                     9.0147e-01 
+XSr:                     9.8526e-02 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -2565,10 +2565,10 @@ Simulation number:                4
 Reaction step number:           171 
 SrCO3 added:             1.7100e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              4.6970e-01 
-XStrontianite:           5.3030e-01 
-XCa:                     9.0898e-01 
-XSr:                     9.1023e-02 
+XAragonite:              4.8040e-01 
+XStrontianite:           5.1960e-01 
+XCa:                     9.0147e-01 
+XSr:                     9.8526e-02 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -2578,10 +2578,10 @@ Simulation number:                4
 Reaction step number:           172 
 SrCO3 added:             1.7200e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              4.6627e-01 
-XStrontianite:           5.3373e-01 
-XCa:                     9.0898e-01 
-XSr:                     9.1023e-02 
+XAragonite:              4.7684e-01 
+XStrontianite:           5.2316e-01 
+XCa:                     9.0147e-01 
+XSr:                     9.8526e-02 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -2591,10 +2591,10 @@ Simulation number:                4
 Reaction step number:           173 
 SrCO3 added:             1.7300e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              4.6289e-01 
-XStrontianite:           5.3711e-01 
-XCa:                     9.0898e-01 
-XSr:                     9.1023e-02 
+XAragonite:              4.7333e-01 
+XStrontianite:           5.2667e-01 
+XCa:                     9.0147e-01 
+XSr:                     9.8526e-02 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -2604,10 +2604,10 @@ Simulation number:                4
 Reaction step number:           174 
 SrCO3 added:             1.7400e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              4.5956e-01 
-XStrontianite:           5.4044e-01 
-XCa:                     9.0898e-01 
-XSr:                     9.1023e-02 
+XAragonite:              4.6987e-01 
+XStrontianite:           5.3013e-01 
+XCa:                     9.0147e-01 
+XSr:                     9.8526e-02 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -2617,10 +2617,10 @@ Simulation number:                4
 Reaction step number:           175 
 SrCO3 added:             1.7500e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              4.5628e-01 
-XStrontianite:           5.4372e-01 
-XCa:                     9.0898e-01 
-XSr:                     9.1023e-02 
+XAragonite:              4.6646e-01 
+XStrontianite:           5.3354e-01 
+XCa:                     9.0147e-01 
+XSr:                     9.8526e-02 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -2630,10 +2630,10 @@ Simulation number:                4
 Reaction step number:           176 
 SrCO3 added:             1.7600e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              4.5304e-01 
-XStrontianite:           5.4696e-01 
-XCa:                     9.0898e-01 
-XSr:                     9.1023e-02 
+XAragonite:              4.6310e-01 
+XStrontianite:           5.3690e-01 
+XCa:                     9.0147e-01 
+XSr:                     9.8526e-02 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -2643,10 +2643,10 @@ Simulation number:                4
 Reaction step number:           177 
 SrCO3 added:             1.7700e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              4.4985e-01 
-XStrontianite:           5.5015e-01 
-XCa:                     9.0898e-01 
-XSr:                     9.1023e-02 
+XAragonite:              4.5978e-01 
+XStrontianite:           5.4022e-01 
+XCa:                     9.0147e-01 
+XSr:                     9.8526e-02 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -2656,10 +2656,10 @@ Simulation number:                4
 Reaction step number:           178 
 SrCO3 added:             1.7800e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              4.4671e-01 
-XStrontianite:           5.5329e-01 
-XCa:                     9.0898e-01 
-XSr:                     9.1023e-02 
+XAragonite:              4.5652e-01 
+XStrontianite:           5.4348e-01 
+XCa:                     9.0147e-01 
+XSr:                     9.8526e-02 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -2669,10 +2669,10 @@ Simulation number:                4
 Reaction step number:           179 
 SrCO3 added:             1.7900e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              4.4360e-01 
-XStrontianite:           5.5640e-01 
-XCa:                     9.0898e-01 
-XSr:                     9.1023e-02 
+XAragonite:              4.5330e-01 
+XStrontianite:           5.4670e-01 
+XCa:                     9.0147e-01 
+XSr:                     9.8526e-02 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -2682,10 +2682,10 @@ Simulation number:                4
 Reaction step number:           180 
 SrCO3 added:             1.8000e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              4.4054e-01 
-XStrontianite:           5.5946e-01 
-XCa:                     9.0898e-01 
-XSr:                     9.1023e-02 
+XAragonite:              4.5012e-01 
+XStrontianite:           5.4988e-01 
+XCa:                     9.0147e-01 
+XSr:                     9.8526e-02 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -2695,10 +2695,10 @@ Simulation number:                4
 Reaction step number:           181 
 SrCO3 added:             1.8100e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              4.3753e-01 
-XStrontianite:           5.6247e-01 
-XCa:                     9.0898e-01 
-XSr:                     9.1023e-02 
+XAragonite:              4.4699e-01 
+XStrontianite:           5.5301e-01 
+XCa:                     9.0147e-01 
+XSr:                     9.8526e-02 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -2708,10 +2708,10 @@ Simulation number:                4
 Reaction step number:           182 
 SrCO3 added:             1.8200e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              4.3455e-01 
-XStrontianite:           5.6545e-01 
-XCa:                     9.0898e-01 
-XSr:                     9.1023e-02 
+XAragonite:              4.4390e-01 
+XStrontianite:           5.5610e-01 
+XCa:                     9.0147e-01 
+XSr:                     9.8526e-02 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -2721,10 +2721,10 @@ Simulation number:                4
 Reaction step number:           183 
 SrCO3 added:             1.8300e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              4.3161e-01 
-XStrontianite:           5.6839e-01 
-XCa:                     9.0898e-01 
-XSr:                     9.1023e-02 
+XAragonite:              4.4086e-01 
+XStrontianite:           5.5914e-01 
+XCa:                     9.0147e-01 
+XSr:                     9.8526e-02 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -2734,10 +2734,10 @@ Simulation number:                4
 Reaction step number:           184 
 SrCO3 added:             1.8400e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              4.2872e-01 
-XStrontianite:           5.7128e-01 
-XCa:                     9.0898e-01 
-XSr:                     9.1023e-02 
+XAragonite:              4.3786e-01 
+XStrontianite:           5.6214e-01 
+XCa:                     9.0147e-01 
+XSr:                     9.8526e-02 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -2747,10 +2747,10 @@ Simulation number:                4
 Reaction step number:           185 
 SrCO3 added:             1.8500e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              4.2586e-01 
-XStrontianite:           5.7414e-01 
-XCa:                     9.0898e-01 
-XSr:                     9.1023e-02 
+XAragonite:              4.3489e-01 
+XStrontianite:           5.6511e-01 
+XCa:                     9.0147e-01 
+XSr:                     9.8526e-02 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -2760,10 +2760,10 @@ Simulation number:                4
 Reaction step number:           186 
 SrCO3 added:             1.8600e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              4.2304e-01 
-XStrontianite:           5.7696e-01 
-XCa:                     9.0898e-01 
-XSr:                     9.1023e-02 
+XAragonite:              4.3197e-01 
+XStrontianite:           5.6803e-01 
+XCa:                     9.0147e-01 
+XSr:                     9.8526e-02 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -2773,10 +2773,10 @@ Simulation number:                4
 Reaction step number:           187 
 SrCO3 added:             1.8700e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              4.2025e-01 
-XStrontianite:           5.7975e-01 
-XCa:                     9.0898e-01 
-XSr:                     9.1023e-02 
+XAragonite:              4.2909e-01 
+XStrontianite:           5.7091e-01 
+XCa:                     9.0147e-01 
+XSr:                     9.8526e-02 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -2786,10 +2786,10 @@ Simulation number:                4
 Reaction step number:           188 
 SrCO3 added:             1.8800e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              4.1751e-01 
-XStrontianite:           5.8249e-01 
-XCa:                     9.0898e-01 
-XSr:                     9.1023e-02 
+XAragonite:              4.2624e-01 
+XStrontianite:           5.7376e-01 
+XCa:                     9.0147e-01 
+XSr:                     9.8526e-02 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -2799,10 +2799,10 @@ Simulation number:                4
 Reaction step number:           189 
 SrCO3 added:             1.8900e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              4.1480e-01 
-XStrontianite:           5.8520e-01 
-XCa:                     9.0898e-01 
-XSr:                     9.1023e-02 
+XAragonite:              4.2343e-01 
+XStrontianite:           5.7657e-01 
+XCa:                     9.0147e-01 
+XSr:                     9.8526e-02 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -2812,10 +2812,10 @@ Simulation number:                4
 Reaction step number:           190 
 SrCO3 added:             1.9000e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              4.1212e-01 
-XStrontianite:           5.8788e-01 
-XCa:                     9.0898e-01 
-XSr:                     9.1023e-02 
+XAragonite:              4.2066e-01 
+XStrontianite:           5.7934e-01 
+XCa:                     9.0147e-01 
+XSr:                     9.8526e-02 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -2825,10 +2825,10 @@ Simulation number:                4
 Reaction step number:           191 
 SrCO3 added:             1.9100e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              4.0948e-01 
-XStrontianite:           5.9052e-01 
-XCa:                     9.0898e-01 
-XSr:                     9.1023e-02 
+XAragonite:              4.1792e-01 
+XStrontianite:           5.8208e-01 
+XCa:                     9.0147e-01 
+XSr:                     9.8526e-02 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -2838,10 +2838,10 @@ Simulation number:                4
 Reaction step number:           192 
 SrCO3 added:             1.9200e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              4.0687e-01 
-XStrontianite:           5.9313e-01 
-XCa:                     9.0898e-01 
-XSr:                     9.1023e-02 
+XAragonite:              4.1522e-01 
+XStrontianite:           5.8478e-01 
+XCa:                     9.0147e-01 
+XSr:                     9.8526e-02 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -2851,10 +2851,10 @@ Simulation number:                4
 Reaction step number:           193 
 SrCO3 added:             1.9300e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              4.0429e-01 
-XStrontianite:           5.9571e-01 
-XCa:                     9.0898e-01 
-XSr:                     9.1023e-02 
+XAragonite:              4.1256e-01 
+XStrontianite:           5.8744e-01 
+XCa:                     9.0147e-01 
+XSr:                     9.8526e-02 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -2864,10 +2864,10 @@ Simulation number:                4
 Reaction step number:           194 
 SrCO3 added:             1.9400e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              4.0175e-01 
-XStrontianite:           5.9825e-01 
-XCa:                     9.0898e-01 
-XSr:                     9.1023e-02 
+XAragonite:              4.0993e-01 
+XStrontianite:           5.9007e-01 
+XCa:                     9.0147e-01 
+XSr:                     9.8526e-02 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -2877,10 +2877,10 @@ Simulation number:                4
 Reaction step number:           195 
 SrCO3 added:             1.9500e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              3.9924e-01 
-XStrontianite:           6.0076e-01 
-XCa:                     9.0898e-01 
-XSr:                     9.1023e-02 
+XAragonite:              4.0733e-01 
+XStrontianite:           5.9267e-01 
+XCa:                     9.0147e-01 
+XSr:                     9.8526e-02 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -2890,10 +2890,10 @@ Simulation number:                4
 Reaction step number:           196 
 SrCO3 added:             1.9600e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              3.9676e-01 
-XStrontianite:           6.0324e-01 
-XCa:                     9.0898e-01 
-XSr:                     9.1023e-02 
+XAragonite:              4.0476e-01 
+XStrontianite:           5.9524e-01 
+XCa:                     9.0147e-01 
+XSr:                     9.8526e-02 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -2903,10 +2903,10 @@ Simulation number:                4
 Reaction step number:           197 
 SrCO3 added:             1.9700e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              3.9431e-01 
-XStrontianite:           6.0569e-01 
-XCa:                     9.0898e-01 
-XSr:                     9.1023e-02 
+XAragonite:              4.0223e-01 
+XStrontianite:           5.9777e-01 
+XCa:                     9.0147e-01 
+XSr:                     9.8526e-02 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -2916,10 +2916,10 @@ Simulation number:                4
 Reaction step number:           198 
 SrCO3 added:             1.9800e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              3.9189e-01 
-XStrontianite:           6.0811e-01 
-XCa:                     9.0898e-01 
-XSr:                     9.1023e-02 
+XAragonite:              3.9973e-01 
+XStrontianite:           6.0027e-01 
+XCa:                     9.0147e-01 
+XSr:                     9.8526e-02 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -2929,10 +2929,10 @@ Simulation number:                4
 Reaction step number:           199 
 SrCO3 added:             1.9900e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              3.8950e-01 
-XStrontianite:           6.1050e-01 
-XCa:                     9.0898e-01 
-XSr:                     9.1023e-02 
+XAragonite:              3.9726e-01 
+XStrontianite:           6.0274e-01 
+XCa:                     9.0147e-01 
+XSr:                     9.8526e-02 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -2942,10 +2942,10 @@ Simulation number:                4
 Reaction step number:           200 
 SrCO3 added:             2.0000e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              3.8714e-01 
-XStrontianite:           6.1286e-01 
-XCa:                     9.0898e-01 
-XSr:                     9.1023e-02 
+XAragonite:              3.9482e-01 
+XStrontianite:           6.0518e-01 
+XCa:                     9.0147e-01 
+XSr:                     9.8526e-02 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -2955,10 +2955,10 @@ Simulation number:                4
 Reaction step number:           201 
 SrCO3 added:             2.0100e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              3.8481e-01 
-XStrontianite:           6.1519e-01 
-XCa:                     9.0898e-01 
-XSr:                     9.1023e-02 
+XAragonite:              3.9241e-01 
+XStrontianite:           6.0759e-01 
+XCa:                     9.0147e-01 
+XSr:                     9.8526e-02 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -2968,10 +2968,10 @@ Simulation number:                4
 Reaction step number:           202 
 SrCO3 added:             2.0200e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              3.8250e-01 
-XStrontianite:           6.1750e-01 
-XCa:                     9.0898e-01 
-XSr:                     9.1023e-02 
+XAragonite:              3.9003e-01 
+XStrontianite:           6.0997e-01 
+XCa:                     9.0147e-01 
+XSr:                     9.8526e-02 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -2981,10 +2981,10 @@ Simulation number:                4
 Reaction step number:           203 
 SrCO3 added:             2.0300e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              3.8023e-01 
-XStrontianite:           6.1977e-01 
-XCa:                     9.0898e-01 
-XSr:                     9.1023e-02 
+XAragonite:              3.8767e-01 
+XStrontianite:           6.1233e-01 
+XCa:                     9.0147e-01 
+XSr:                     9.8526e-02 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -2994,10 +2994,10 @@ Simulation number:                4
 Reaction step number:           204 
 SrCO3 added:             2.0400e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              3.7798e-01 
-XStrontianite:           6.2202e-01 
-XCa:                     9.0898e-01 
-XSr:                     9.1023e-02 
+XAragonite:              3.8535e-01 
+XStrontianite:           6.1465e-01 
+XCa:                     9.0147e-01 
+XSr:                     9.8526e-02 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -3007,10 +3007,10 @@ Simulation number:                4
 Reaction step number:           205 
 SrCO3 added:             2.0500e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              3.7575e-01 
-XStrontianite:           6.2425e-01 
-XCa:                     9.0898e-01 
-XSr:                     9.1023e-02 
+XAragonite:              3.8305e-01 
+XStrontianite:           6.1695e-01 
+XCa:                     9.0147e-01 
+XSr:                     9.8526e-02 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -3020,10 +3020,10 @@ Simulation number:                4
 Reaction step number:           206 
 SrCO3 added:             2.0600e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              3.7356e-01 
-XStrontianite:           6.2644e-01 
-XCa:                     9.0898e-01 
-XSr:                     9.1023e-02 
+XAragonite:              3.8078e-01 
+XStrontianite:           6.1922e-01 
+XCa:                     9.0147e-01 
+XSr:                     9.8526e-02 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -3033,10 +3033,10 @@ Simulation number:                4
 Reaction step number:           207 
 SrCO3 added:             2.0700e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              3.7138e-01 
-XStrontianite:           6.2862e-01 
-XCa:                     9.0898e-01 
-XSr:                     9.1023e-02 
+XAragonite:              3.7854e-01 
+XStrontianite:           6.2146e-01 
+XCa:                     9.0147e-01 
+XSr:                     9.8526e-02 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -3046,10 +3046,10 @@ Simulation number:                4
 Reaction step number:           208 
 SrCO3 added:             2.0800e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              3.6924e-01 
-XStrontianite:           6.3076e-01 
-XCa:                     9.0898e-01 
-XSr:                     9.1023e-02 
+XAragonite:              3.7632e-01 
+XStrontianite:           6.2368e-01 
+XCa:                     9.0147e-01 
+XSr:                     9.8526e-02 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -3059,10 +3059,10 @@ Simulation number:                4
 Reaction step number:           209 
 SrCO3 added:             2.0900e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              3.6712e-01 
-XStrontianite:           6.3288e-01 
-XCa:                     9.0898e-01 
-XSr:                     9.1023e-02 
+XAragonite:              3.7413e-01 
+XStrontianite:           6.2587e-01 
+XCa:                     9.0147e-01 
+XSr:                     9.8526e-02 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -3072,10 +3072,10 @@ Simulation number:                4
 Reaction step number:           210 
 SrCO3 added:             2.1000e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              3.6502e-01 
-XStrontianite:           6.3498e-01 
-XCa:                     9.0898e-01 
-XSr:                     9.1023e-02 
+XAragonite:              3.7197e-01 
+XStrontianite:           6.2803e-01 
+XCa:                     9.0147e-01 
+XSr:                     9.8526e-02 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -3085,10 +3085,10 @@ Simulation number:                4
 Reaction step number:           211 
 SrCO3 added:             2.1100e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              3.6294e-01 
-XStrontianite:           6.3706e-01 
-XCa:                     9.0898e-01 
-XSr:                     9.1023e-02 
+XAragonite:              3.6983e-01 
+XStrontianite:           6.3017e-01 
+XCa:                     9.0147e-01 
+XSr:                     9.8526e-02 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -3098,10 +3098,10 @@ Simulation number:                4
 Reaction step number:           212 
 SrCO3 added:             2.1200e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              3.6089e-01 
-XStrontianite:           6.3911e-01 
-XCa:                     9.0898e-01 
-XSr:                     9.1023e-02 
+XAragonite:              3.6771e-01 
+XStrontianite:           6.3229e-01 
+XCa:                     9.0147e-01 
+XSr:                     9.8526e-02 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -3111,10 +3111,10 @@ Simulation number:                4
 Reaction step number:           213 
 SrCO3 added:             2.1300e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              3.5887e-01 
-XStrontianite:           6.4113e-01 
-XCa:                     9.0898e-01 
-XSr:                     9.1023e-02 
+XAragonite:              3.6562e-01 
+XStrontianite:           6.3438e-01 
+XCa:                     9.0147e-01 
+XSr:                     9.8526e-02 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -3124,10 +3124,10 @@ Simulation number:                4
 Reaction step number:           214 
 SrCO3 added:             2.1400e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              3.5686e-01 
-XStrontianite:           6.4314e-01 
-XCa:                     9.0898e-01 
-XSr:                     9.1023e-02 
+XAragonite:              3.6355e-01 
+XStrontianite:           6.3645e-01 
+XCa:                     9.0147e-01 
+XSr:                     9.8526e-02 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -3137,10 +3137,10 @@ Simulation number:                4
 Reaction step number:           215 
 SrCO3 added:             2.1500e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              3.5488e-01 
-XStrontianite:           6.4512e-01 
-XCa:                     9.0898e-01 
-XSr:                     9.1023e-02 
+XAragonite:              3.6151e-01 
+XStrontianite:           6.3849e-01 
+XCa:                     9.0147e-01 
+XSr:                     9.8526e-02 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -3150,10 +3150,10 @@ Simulation number:                4
 Reaction step number:           216 
 SrCO3 added:             2.1600e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              3.5292e-01 
-XStrontianite:           6.4708e-01 
-XCa:                     9.0898e-01 
-XSr:                     9.1023e-02 
+XAragonite:              3.5948e-01 
+XStrontianite:           6.4052e-01 
+XCa:                     9.0147e-01 
+XSr:                     9.8526e-02 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -3163,10 +3163,10 @@ Simulation number:                4
 Reaction step number:           217 
 SrCO3 added:             2.1700e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              3.5098e-01 
-XStrontianite:           6.4902e-01 
-XCa:                     9.0898e-01 
-XSr:                     9.1023e-02 
+XAragonite:              3.5748e-01 
+XStrontianite:           6.4252e-01 
+XCa:                     9.0147e-01 
+XSr:                     9.8526e-02 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -3176,10 +3176,10 @@ Simulation number:                4
 Reaction step number:           218 
 SrCO3 added:             2.1800e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              3.4906e-01 
-XStrontianite:           6.5094e-01 
-XCa:                     9.0898e-01 
-XSr:                     9.1023e-02 
+XAragonite:              3.5551e-01 
+XStrontianite:           6.4449e-01 
+XCa:                     9.0147e-01 
+XSr:                     9.8526e-02 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -3189,10 +3189,10 @@ Simulation number:                4
 Reaction step number:           219 
 SrCO3 added:             2.1900e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              3.4716e-01 
-XStrontianite:           6.5284e-01 
-XCa:                     9.0898e-01 
-XSr:                     9.1023e-02 
+XAragonite:              3.5355e-01 
+XStrontianite:           6.4645e-01 
+XCa:                     9.0147e-01 
+XSr:                     9.8526e-02 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -3202,10 +3202,10 @@ Simulation number:                4
 Reaction step number:           220 
 SrCO3 added:             2.2000e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              3.4529e-01 
-XStrontianite:           6.5471e-01 
-XCa:                     9.0898e-01 
-XSr:                     9.1023e-02 
+XAragonite:              3.5162e-01 
+XStrontianite:           6.4838e-01 
+XCa:                     9.0147e-01 
+XSr:                     9.8526e-02 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -3215,10 +3215,10 @@ Simulation number:                4
 Reaction step number:           221 
 SrCO3 added:             2.2100e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              3.4343e-01 
-XStrontianite:           6.5657e-01 
-XCa:                     9.0898e-01 
-XSr:                     9.1023e-02 
+XAragonite:              3.4970e-01 
+XStrontianite:           6.5030e-01 
+XCa:                     9.0147e-01 
+XSr:                     9.8526e-02 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -3228,10 +3228,10 @@ Simulation number:                4
 Reaction step number:           222 
 SrCO3 added:             2.2200e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              3.4159e-01 
-XStrontianite:           6.5841e-01 
-XCa:                     9.0898e-01 
-XSr:                     9.1023e-02 
+XAragonite:              3.4781e-01 
+XStrontianite:           6.5219e-01 
+XCa:                     9.0147e-01 
+XSr:                     9.8526e-02 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -3241,10 +3241,10 @@ Simulation number:                4
 Reaction step number:           223 
 SrCO3 added:             2.2300e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              3.3978e-01 
-XStrontianite:           6.6022e-01 
-XCa:                     9.0898e-01 
-XSr:                     9.1023e-02 
+XAragonite:              3.4594e-01 
+XStrontianite:           6.5406e-01 
+XCa:                     9.0147e-01 
+XSr:                     9.8526e-02 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -3254,10 +3254,10 @@ Simulation number:                4
 Reaction step number:           224 
 SrCO3 added:             2.2400e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              3.3798e-01 
-XStrontianite:           6.6202e-01 
-XCa:                     9.0898e-01 
-XSr:                     9.1023e-02 
+XAragonite:              3.4409e-01 
+XStrontianite:           6.5591e-01 
+XCa:                     9.0147e-01 
+XSr:                     9.8526e-02 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -3267,10 +3267,10 @@ Simulation number:                4
 Reaction step number:           225 
 SrCO3 added:             2.2500e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              3.3620e-01 
-XStrontianite:           6.6380e-01 
-XCa:                     9.0898e-01 
-XSr:                     9.1023e-02 
+XAragonite:              3.4225e-01 
+XStrontianite:           6.5775e-01 
+XCa:                     9.0147e-01 
+XSr:                     9.8526e-02 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -3280,10 +3280,10 @@ Simulation number:                4
 Reaction step number:           226 
 SrCO3 added:             2.2600e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              3.3444e-01 
-XStrontianite:           6.6556e-01 
-XCa:                     9.0898e-01 
-XSr:                     9.1023e-02 
+XAragonite:              3.4044e-01 
+XStrontianite:           6.5956e-01 
+XCa:                     9.0147e-01 
+XSr:                     9.8526e-02 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -3293,10 +3293,10 @@ Simulation number:                4
 Reaction step number:           227 
 SrCO3 added:             2.2700e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              3.3270e-01 
-XStrontianite:           6.6730e-01 
-XCa:                     9.0898e-01 
-XSr:                     9.1023e-02 
+XAragonite:              3.3865e-01 
+XStrontianite:           6.6135e-01 
+XCa:                     9.0147e-01 
+XSr:                     9.8526e-02 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -3306,10 +3306,10 @@ Simulation number:                4
 Reaction step number:           228 
 SrCO3 added:             2.2800e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              3.3097e-01 
-XStrontianite:           6.6903e-01 
-XCa:                     9.0898e-01 
-XSr:                     9.1023e-02 
+XAragonite:              3.3687e-01 
+XStrontianite:           6.6313e-01 
+XCa:                     9.0147e-01 
+XSr:                     9.8526e-02 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -3319,10 +3319,10 @@ Simulation number:                4
 Reaction step number:           229 
 SrCO3 added:             2.2900e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              3.2927e-01 
-XStrontianite:           6.7073e-01 
-XCa:                     9.0898e-01 
-XSr:                     9.1023e-02 
+XAragonite:              3.3512e-01 
+XStrontianite:           6.6488e-01 
+XCa:                     9.0147e-01 
+XSr:                     9.8526e-02 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -3332,10 +3332,10 @@ Simulation number:                4
 Reaction step number:           230 
 SrCO3 added:             2.3000e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              3.2758e-01 
-XStrontianite:           6.7242e-01 
-XCa:                     9.0898e-01 
-XSr:                     9.1023e-02 
+XAragonite:              3.3338e-01 
+XStrontianite:           6.6662e-01 
+XCa:                     9.0147e-01 
+XSr:                     9.8526e-02 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -3345,10 +3345,10 @@ Simulation number:                4
 Reaction step number:           231 
 SrCO3 added:             2.3100e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              3.2591e-01 
-XStrontianite:           6.7409e-01 
-XCa:                     9.0898e-01 
-XSr:                     9.1023e-02 
+XAragonite:              3.3166e-01 
+XStrontianite:           6.6834e-01 
+XCa:                     9.0147e-01 
+XSr:                     9.8526e-02 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -3358,10 +3358,10 @@ Simulation number:                4
 Reaction step number:           232 
 SrCO3 added:             2.3200e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              3.2425e-01 
-XStrontianite:           6.7575e-01 
-XCa:                     9.0898e-01 
-XSr:                     9.1023e-02 
+XAragonite:              3.2995e-01 
+XStrontianite:           6.7005e-01 
+XCa:                     9.0147e-01 
+XSr:                     9.8526e-02 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -3371,10 +3371,10 @@ Simulation number:                4
 Reaction step number:           233 
 SrCO3 added:             2.3300e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              3.2261e-01 
-XStrontianite:           6.7739e-01 
-XCa:                     9.0898e-01 
-XSr:                     9.1023e-02 
+XAragonite:              3.2827e-01 
+XStrontianite:           6.7173e-01 
+XCa:                     9.0147e-01 
+XSr:                     9.8526e-02 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -3384,10 +3384,10 @@ Simulation number:                4
 Reaction step number:           234 
 SrCO3 added:             2.3400e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              3.2099e-01 
-XStrontianite:           6.7901e-01 
-XCa:                     9.0898e-01 
-XSr:                     9.1023e-02 
+XAragonite:              3.2660e-01 
+XStrontianite:           6.7340e-01 
+XCa:                     9.0147e-01 
+XSr:                     9.8526e-02 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -3397,10 +3397,10 @@ Simulation number:                4
 Reaction step number:           235 
 SrCO3 added:             2.3500e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              3.1939e-01 
-XStrontianite:           6.8061e-01 
-XCa:                     9.0898e-01 
-XSr:                     9.1023e-02 
+XAragonite:              3.2495e-01 
+XStrontianite:           6.7505e-01 
+XCa:                     9.0147e-01 
+XSr:                     9.8526e-02 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -3410,10 +3410,10 @@ Simulation number:                4
 Reaction step number:           236 
 SrCO3 added:             2.3600e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              3.1780e-01 
-XStrontianite:           6.8220e-01 
-XCa:                     9.0898e-01 
-XSr:                     9.1023e-02 
+XAragonite:              3.2331e-01 
+XStrontianite:           6.7669e-01 
+XCa:                     9.0147e-01 
+XSr:                     9.8526e-02 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -3423,10 +3423,10 @@ Simulation number:                4
 Reaction step number:           237 
 SrCO3 added:             2.3700e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              3.1623e-01 
-XStrontianite:           6.8377e-01 
-XCa:                     9.0898e-01 
-XSr:                     9.1023e-02 
+XAragonite:              3.2170e-01 
+XStrontianite:           6.7830e-01 
+XCa:                     9.0147e-01 
+XSr:                     9.8526e-02 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -3436,10 +3436,10 @@ Simulation number:                4
 Reaction step number:           238 
 SrCO3 added:             2.3800e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              3.1467e-01 
-XStrontianite:           6.8533e-01 
-XCa:                     9.0898e-01 
-XSr:                     9.1023e-02 
+XAragonite:              3.2009e-01 
+XStrontianite:           6.7991e-01 
+XCa:                     9.0147e-01 
+XSr:                     9.8526e-02 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -3449,10 +3449,10 @@ Simulation number:                4
 Reaction step number:           239 
 SrCO3 added:             2.3900e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              3.1313e-01 
-XStrontianite:           6.8687e-01 
-XCa:                     9.0898e-01 
-XSr:                     9.1023e-02 
+XAragonite:              3.1851e-01 
+XStrontianite:           6.8149e-01 
+XCa:                     9.0147e-01 
+XSr:                     9.8526e-02 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -3462,10 +3462,10 @@ Simulation number:                4
 Reaction step number:           240 
 SrCO3 added:             2.4000e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              3.1160e-01 
-XStrontianite:           6.8840e-01 
-XCa:                     9.0898e-01 
-XSr:                     9.1023e-02 
+XAragonite:              3.1694e-01 
+XStrontianite:           6.8306e-01 
+XCa:                     9.0147e-01 
+XSr:                     9.8526e-02 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -3475,10 +3475,10 @@ Simulation number:                4
 Reaction step number:           241 
 SrCO3 added:             2.4100e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              3.1009e-01 
-XStrontianite:           6.8991e-01 
-XCa:                     9.0898e-01 
-XSr:                     9.1023e-02 
+XAragonite:              3.1538e-01 
+XStrontianite:           6.8462e-01 
+XCa:                     9.0147e-01 
+XSr:                     9.8526e-02 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -3488,10 +3488,10 @@ Simulation number:                4
 Reaction step number:           242 
 SrCO3 added:             2.4200e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              3.0859e-01 
-XStrontianite:           6.9141e-01 
-XCa:                     9.0898e-01 
-XSr:                     9.1023e-02 
+XAragonite:              3.1384e-01 
+XStrontianite:           6.8616e-01 
+XCa:                     9.0147e-01 
+XSr:                     9.8526e-02 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -3501,10 +3501,10 @@ Simulation number:                4
 Reaction step number:           243 
 SrCO3 added:             2.4300e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              3.0710e-01 
-XStrontianite:           6.9290e-01 
-XCa:                     9.0898e-01 
-XSr:                     9.1023e-02 
+XAragonite:              3.1232e-01 
+XStrontianite:           6.8768e-01 
+XCa:                     9.0147e-01 
+XSr:                     9.8526e-02 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -3514,10 +3514,10 @@ Simulation number:                4
 Reaction step number:           244 
 SrCO3 added:             2.4400e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              3.0563e-01 
-XStrontianite:           6.9437e-01 
-XCa:                     9.0898e-01 
-XSr:                     9.1023e-02 
+XAragonite:              3.1081e-01 
+XStrontianite:           6.8919e-01 
+XCa:                     9.0147e-01 
+XSr:                     9.8526e-02 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -3527,10 +3527,10 @@ Simulation number:                4
 Reaction step number:           245 
 SrCO3 added:             2.4500e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              3.0418e-01 
-XStrontianite:           6.9582e-01 
-XCa:                     9.0898e-01 
-XSr:                     9.1023e-02 
+XAragonite:              3.0931e-01 
+XStrontianite:           6.9069e-01 
+XCa:                     9.0147e-01 
+XSr:                     9.8526e-02 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -3540,10 +3540,10 @@ Simulation number:                4
 Reaction step number:           246 
 SrCO3 added:             2.4600e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              3.0274e-01 
-XStrontianite:           6.9726e-01 
-XCa:                     9.0898e-01 
-XSr:                     9.1023e-02 
+XAragonite:              3.0783e-01 
+XStrontianite:           6.9217e-01 
+XCa:                     9.0147e-01 
+XSr:                     9.8526e-02 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -3553,10 +3553,10 @@ Simulation number:                4
 Reaction step number:           247 
 SrCO3 added:             2.4700e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              3.0131e-01 
-XStrontianite:           6.9869e-01 
-XCa:                     9.0898e-01 
-XSr:                     9.1023e-02 
+XAragonite:              3.0636e-01 
+XStrontianite:           6.9364e-01 
+XCa:                     9.0147e-01 
+XSr:                     9.8526e-02 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -3566,10 +3566,10 @@ Simulation number:                4
 Reaction step number:           248 
 SrCO3 added:             2.4800e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              2.9989e-01 
-XStrontianite:           7.0011e-01 
-XCa:                     9.0898e-01 
-XSr:                     9.1023e-02 
+XAragonite:              3.0491e-01 
+XStrontianite:           6.9509e-01 
+XCa:                     9.0147e-01 
+XSr:                     9.8526e-02 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -3579,10 +3579,10 @@ Simulation number:                4
 Reaction step number:           249 
 SrCO3 added:             2.4900e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              2.9849e-01 
-XStrontianite:           7.0151e-01 
-XCa:                     9.0898e-01 
-XSr:                     9.1023e-02 
+XAragonite:              3.0347e-01 
+XStrontianite:           6.9653e-01 
+XCa:                     9.0147e-01 
+XSr:                     9.8526e-02 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -3592,10 +3592,10 @@ Simulation number:                4
 Reaction step number:           250 
 SrCO3 added:             2.5000e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              2.9710e-01 
-XStrontianite:           7.0290e-01 
-XCa:                     9.0898e-01 
-XSr:                     9.1023e-02 
+XAragonite:              3.0204e-01 
+XStrontianite:           6.9796e-01 
+XCa:                     9.0147e-01 
+XSr:                     9.8526e-02 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -3605,10 +3605,10 @@ Simulation number:                4
 Reaction step number:           251 
 SrCO3 added:             2.5100e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              2.9573e-01 
-XStrontianite:           7.0427e-01 
-XCa:                     9.0898e-01 
-XSr:                     9.1023e-02 
+XAragonite:              3.0063e-01 
+XStrontianite:           6.9937e-01 
+XCa:                     9.0147e-01 
+XSr:                     9.8526e-02 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -3618,10 +3618,10 @@ Simulation number:                4
 Reaction step number:           252 
 SrCO3 added:             2.5200e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              2.9437e-01 
-XStrontianite:           7.0563e-01 
-XCa:                     9.0898e-01 
-XSr:                     9.1023e-02 
+XAragonite:              2.9923e-01 
+XStrontianite:           7.0077e-01 
+XCa:                     9.0147e-01 
+XSr:                     9.8526e-02 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -3631,10 +3631,10 @@ Simulation number:                4
 Reaction step number:           253 
 SrCO3 added:             2.5300e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              2.9302e-01 
-XStrontianite:           7.0698e-01 
-XCa:                     9.0898e-01 
-XSr:                     9.1023e-02 
+XAragonite:              2.9784e-01 
+XStrontianite:           7.0216e-01 
+XCa:                     9.0147e-01 
+XSr:                     9.8526e-02 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -3644,10 +3644,10 @@ Simulation number:                4
 Reaction step number:           254 
 SrCO3 added:             2.5400e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              2.9168e-01 
-XStrontianite:           7.0832e-01 
-XCa:                     9.0898e-01 
-XSr:                     9.1023e-02 
+XAragonite:              2.9647e-01 
+XStrontianite:           7.0353e-01 
+XCa:                     9.0147e-01 
+XSr:                     9.8526e-02 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -3657,10 +3657,10 @@ Simulation number:                4
 Reaction step number:           255 
 SrCO3 added:             2.5500e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              2.9035e-01 
-XStrontianite:           7.0965e-01 
-XCa:                     9.0898e-01 
-XSr:                     9.1023e-02 
+XAragonite:              2.9511e-01 
+XStrontianite:           7.0489e-01 
+XCa:                     9.0147e-01 
+XSr:                     9.8526e-02 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -3670,10 +3670,10 @@ Simulation number:                4
 Reaction step number:           256 
 SrCO3 added:             2.5600e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              2.8904e-01 
-XStrontianite:           7.1096e-01 
-XCa:                     9.0898e-01 
-XSr:                     9.1023e-02 
+XAragonite:              2.9376e-01 
+XStrontianite:           7.0624e-01 
+XCa:                     9.0147e-01 
+XSr:                     9.8526e-02 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -3683,10 +3683,10 @@ Simulation number:                4
 Reaction step number:           257 
 SrCO3 added:             2.5700e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              2.8774e-01 
-XStrontianite:           7.1226e-01 
-XCa:                     9.0898e-01 
-XSr:                     9.1023e-02 
+XAragonite:              2.9242e-01 
+XStrontianite:           7.0758e-01 
+XCa:                     9.0147e-01 
+XSr:                     9.8526e-02 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -3696,10 +3696,10 @@ Simulation number:                4
 Reaction step number:           258 
 SrCO3 added:             2.5800e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              2.8645e-01 
-XStrontianite:           7.1355e-01 
-XCa:                     9.0898e-01 
-XSr:                     9.1023e-02 
+XAragonite:              2.9110e-01 
+XStrontianite:           7.0890e-01 
+XCa:                     9.0147e-01 
+XSr:                     9.8526e-02 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -3709,10 +3709,10 @@ Simulation number:                4
 Reaction step number:           259 
 SrCO3 added:             2.5900e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              2.8517e-01 
-XStrontianite:           7.1483e-01 
-XCa:                     9.0898e-01 
-XSr:                     9.1023e-02 
+XAragonite:              2.8978e-01 
+XStrontianite:           7.1022e-01 
+XCa:                     9.0147e-01 
+XSr:                     9.8526e-02 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -3722,10 +3722,10 @@ Simulation number:                4
 Reaction step number:           260 
 SrCO3 added:             2.6000e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              2.8390e-01 
-XStrontianite:           7.1610e-01 
-XCa:                     9.0898e-01 
-XSr:                     9.1023e-02 
+XAragonite:              2.8848e-01 
+XStrontianite:           7.1152e-01 
+XCa:                     9.0147e-01 
+XSr:                     9.8526e-02 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -3735,10 +3735,10 @@ Simulation number:                4
 Reaction step number:           261 
 SrCO3 added:             2.6100e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              2.8264e-01 
-XStrontianite:           7.1736e-01 
-XCa:                     9.0898e-01 
-XSr:                     9.1023e-02 
+XAragonite:              2.8719e-01 
+XStrontianite:           7.1281e-01 
+XCa:                     9.0147e-01 
+XSr:                     9.8526e-02 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -3748,10 +3748,10 @@ Simulation number:                4
 Reaction step number:           262 
 SrCO3 added:             2.6200e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              2.8140e-01 
-XStrontianite:           7.1860e-01 
-XCa:                     9.0898e-01 
-XSr:                     9.1023e-02 
+XAragonite:              2.8592e-01 
+XStrontianite:           7.1408e-01 
+XCa:                     9.0147e-01 
+XSr:                     9.8526e-02 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -3761,10 +3761,10 @@ Simulation number:                4
 Reaction step number:           263 
 SrCO3 added:             2.6300e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              2.8016e-01 
-XStrontianite:           7.1984e-01 
-XCa:                     9.0898e-01 
-XSr:                     9.1023e-02 
+XAragonite:              2.8465e-01 
+XStrontianite:           7.1535e-01 
+XCa:                     9.0147e-01 
+XSr:                     9.8526e-02 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -3774,10 +3774,10 @@ Simulation number:                4
 Reaction step number:           264 
 SrCO3 added:             2.6400e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              2.7894e-01 
-XStrontianite:           7.2106e-01 
-XCa:                     9.0898e-01 
-XSr:                     9.1023e-02 
+XAragonite:              2.8340e-01 
+XStrontianite:           7.1660e-01 
+XCa:                     9.0147e-01 
+XSr:                     9.8526e-02 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -3787,10 +3787,10 @@ Simulation number:                4
 Reaction step number:           265 
 SrCO3 added:             2.6500e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              2.7773e-01 
-XStrontianite:           7.2227e-01 
-XCa:                     9.0898e-01 
-XSr:                     9.1023e-02 
+XAragonite:              2.8215e-01 
+XStrontianite:           7.1785e-01 
+XCa:                     9.0147e-01 
+XSr:                     9.8526e-02 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -3800,10 +3800,10 @@ Simulation number:                4
 Reaction step number:           266 
 SrCO3 added:             2.6600e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              2.7652e-01 
-XStrontianite:           7.2348e-01 
-XCa:                     9.0898e-01 
-XSr:                     9.1023e-02 
+XAragonite:              2.8092e-01 
+XStrontianite:           7.1908e-01 
+XCa:                     9.0147e-01 
+XSr:                     9.8526e-02 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -3813,10 +3813,10 @@ Simulation number:                4
 Reaction step number:           267 
 SrCO3 added:             2.6700e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              2.7533e-01 
-XStrontianite:           7.2467e-01 
-XCa:                     9.0898e-01 
-XSr:                     9.1023e-02 
+XAragonite:              2.7970e-01 
+XStrontianite:           7.2030e-01 
+XCa:                     9.0147e-01 
+XSr:                     9.8526e-02 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -3826,10 +3826,10 @@ Simulation number:                4
 Reaction step number:           268 
 SrCO3 added:             2.6800e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              2.7415e-01 
-XStrontianite:           7.2585e-01 
-XCa:                     9.0898e-01 
-XSr:                     9.1023e-02 
+XAragonite:              2.7848e-01 
+XStrontianite:           7.2152e-01 
+XCa:                     9.0147e-01 
+XSr:                     9.8526e-02 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -3839,10 +3839,10 @@ Simulation number:                4
 Reaction step number:           269 
 SrCO3 added:             2.6900e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              2.7298e-01 
-XStrontianite:           7.2702e-01 
-XCa:                     9.0898e-01 
-XSr:                     9.1023e-02 
+XAragonite:              2.7728e-01 
+XStrontianite:           7.2272e-01 
+XCa:                     9.0147e-01 
+XSr:                     9.8526e-02 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -3852,10 +3852,10 @@ Simulation number:                4
 Reaction step number:           270 
 SrCO3 added:             2.7000e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              2.7182e-01 
-XStrontianite:           7.2818e-01 
-XCa:                     9.0898e-01 
-XSr:                     9.1023e-02 
+XAragonite:              2.7609e-01 
+XStrontianite:           7.2391e-01 
+XCa:                     9.0147e-01 
+XSr:                     9.8526e-02 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -3865,10 +3865,10 @@ Simulation number:                4
 Reaction step number:           271 
 SrCO3 added:             2.7100e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              2.7067e-01 
-XStrontianite:           7.2933e-01 
-XCa:                     9.0898e-01 
-XSr:                     9.1023e-02 
+XAragonite:              2.7491e-01 
+XStrontianite:           7.2509e-01 
+XCa:                     9.0147e-01 
+XSr:                     9.8526e-02 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -3878,10 +3878,10 @@ Simulation number:                4
 Reaction step number:           272 
 SrCO3 added:             2.7200e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              2.6952e-01 
-XStrontianite:           7.3048e-01 
-XCa:                     9.0898e-01 
-XSr:                     9.1023e-02 
+XAragonite:              2.7374e-01 
+XStrontianite:           7.2626e-01 
+XCa:                     9.0147e-01 
+XSr:                     9.8526e-02 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -3891,10 +3891,10 @@ Simulation number:                4
 Reaction step number:           273 
 SrCO3 added:             2.7300e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              2.6839e-01 
-XStrontianite:           7.3161e-01 
-XCa:                     9.0898e-01 
-XSr:                     9.1023e-02 
+XAragonite:              2.7258e-01 
+XStrontianite:           7.2742e-01 
+XCa:                     9.0147e-01 
+XSr:                     9.8526e-02 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -3904,10 +3904,10 @@ Simulation number:                4
 Reaction step number:           274 
 SrCO3 added:             2.7400e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              2.6727e-01 
-XStrontianite:           7.3273e-01 
-XCa:                     9.0898e-01 
-XSr:                     9.1023e-02 
+XAragonite:              2.7143e-01 
+XStrontianite:           7.2857e-01 
+XCa:                     9.0147e-01 
+XSr:                     9.8526e-02 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -3917,10 +3917,10 @@ Simulation number:                4
 Reaction step number:           275 
 SrCO3 added:             2.7500e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              2.6615e-01 
-XStrontianite:           7.3385e-01 
-XCa:                     9.0898e-01 
-XSr:                     9.1023e-02 
+XAragonite:              2.7029e-01 
+XStrontianite:           7.2971e-01 
+XCa:                     9.0147e-01 
+XSr:                     9.8526e-02 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -3930,10 +3930,10 @@ Simulation number:                4
 Reaction step number:           276 
 SrCO3 added:             2.7600e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              2.6505e-01 
-XStrontianite:           7.3495e-01 
-XCa:                     9.0898e-01 
-XSr:                     9.1023e-02 
+XAragonite:              2.6915e-01 
+XStrontianite:           7.3085e-01 
+XCa:                     9.0147e-01 
+XSr:                     9.8526e-02 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -3943,10 +3943,10 @@ Simulation number:                4
 Reaction step number:           277 
 SrCO3 added:             2.7700e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              2.6395e-01 
-XStrontianite:           7.3605e-01 
-XCa:                     9.0898e-01 
-XSr:                     9.1023e-02 
+XAragonite:              2.6803e-01 
+XStrontianite:           7.3197e-01 
+XCa:                     9.0147e-01 
+XSr:                     9.8526e-02 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -3956,10 +3956,10 @@ Simulation number:                4
 Reaction step number:           278 
 SrCO3 added:             2.7800e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              2.6287e-01 
-XStrontianite:           7.3713e-01 
-XCa:                     9.0898e-01 
-XSr:                     9.1023e-02 
+XAragonite:              2.6692e-01 
+XStrontianite:           7.3308e-01 
+XCa:                     9.0147e-01 
+XSr:                     9.8526e-02 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -3969,10 +3969,10 @@ Simulation number:                4
 Reaction step number:           279 
 SrCO3 added:             2.7900e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              2.6179e-01 
-XStrontianite:           7.3821e-01 
-XCa:                     9.0898e-01 
-XSr:                     9.1023e-02 
+XAragonite:              2.6581e-01 
+XStrontianite:           7.3419e-01 
+XCa:                     9.0147e-01 
+XSr:                     9.8526e-02 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -3982,10 +3982,10 @@ Simulation number:                4
 Reaction step number:           280 
 SrCO3 added:             2.8000e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              2.6072e-01 
-XStrontianite:           7.3928e-01 
-XCa:                     9.0898e-01 
-XSr:                     9.1023e-02 
+XAragonite:              2.6472e-01 
+XStrontianite:           7.3528e-01 
+XCa:                     9.0147e-01 
+XSr:                     9.8526e-02 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -3995,10 +3995,10 @@ Simulation number:                4
 Reaction step number:           281 
 SrCO3 added:             2.8100e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              2.5966e-01 
-XStrontianite:           7.4034e-01 
-XCa:                     9.0898e-01 
-XSr:                     9.1023e-02 
+XAragonite:              2.6363e-01 
+XStrontianite:           7.3637e-01 
+XCa:                     9.0147e-01 
+XSr:                     9.8526e-02 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -4008,10 +4008,10 @@ Simulation number:                4
 Reaction step number:           282 
 SrCO3 added:             2.8200e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              2.5861e-01 
-XStrontianite:           7.4139e-01 
-XCa:                     9.0898e-01 
-XSr:                     9.1023e-02 
+XAragonite:              2.6256e-01 
+XStrontianite:           7.3744e-01 
+XCa:                     9.0147e-01 
+XSr:                     9.8526e-02 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -4021,10 +4021,10 @@ Simulation number:                4
 Reaction step number:           283 
 SrCO3 added:             2.8300e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              2.5757e-01 
-XStrontianite:           7.4243e-01 
-XCa:                     9.0898e-01 
-XSr:                     9.1023e-02 
+XAragonite:              2.6149e-01 
+XStrontianite:           7.3851e-01 
+XCa:                     9.0147e-01 
+XSr:                     9.8526e-02 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -4034,10 +4034,10 @@ Simulation number:                4
 Reaction step number:           284 
 SrCO3 added:             2.8400e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              2.5653e-01 
-XStrontianite:           7.4347e-01 
-XCa:                     9.0898e-01 
-XSr:                     9.1023e-02 
+XAragonite:              2.6043e-01 
+XStrontianite:           7.3957e-01 
+XCa:                     9.0147e-01 
+XSr:                     9.8526e-02 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -4047,10 +4047,10 @@ Simulation number:                4
 Reaction step number:           285 
 SrCO3 added:             2.8500e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              2.5551e-01 
-XStrontianite:           7.4449e-01 
-XCa:                     9.0898e-01 
-XSr:                     9.1023e-02 
+XAragonite:              2.5938e-01 
+XStrontianite:           7.4062e-01 
+XCa:                     9.0147e-01 
+XSr:                     9.8526e-02 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -4060,10 +4060,10 @@ Simulation number:                4
 Reaction step number:           286 
 SrCO3 added:             2.8600e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              2.5449e-01 
-XStrontianite:           7.4551e-01 
-XCa:                     9.0898e-01 
-XSr:                     9.1023e-02 
+XAragonite:              2.5833e-01 
+XStrontianite:           7.4167e-01 
+XCa:                     9.0147e-01 
+XSr:                     9.8526e-02 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -4073,10 +4073,10 @@ Simulation number:                4
 Reaction step number:           287 
 SrCO3 added:             2.8700e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              2.5348e-01 
-XStrontianite:           7.4652e-01 
-XCa:                     9.0898e-01 
-XSr:                     9.1023e-02 
+XAragonite:              2.5730e-01 
+XStrontianite:           7.4270e-01 
+XCa:                     9.0147e-01 
+XSr:                     9.8526e-02 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -4086,10 +4086,10 @@ Simulation number:                4
 Reaction step number:           288 
 SrCO3 added:             2.8800e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              2.5248e-01 
-XStrontianite:           7.4752e-01 
-XCa:                     9.0898e-01 
-XSr:                     9.1023e-02 
+XAragonite:              2.5627e-01 
+XStrontianite:           7.4373e-01 
+XCa:                     9.0147e-01 
+XSr:                     9.8526e-02 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -4099,10 +4099,10 @@ Simulation number:                4
 Reaction step number:           289 
 SrCO3 added:             2.8900e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              2.5148e-01 
-XStrontianite:           7.4852e-01 
-XCa:                     9.0898e-01 
-XSr:                     9.1023e-02 
+XAragonite:              2.5526e-01 
+XStrontianite:           7.4474e-01 
+XCa:                     9.0147e-01 
+XSr:                     9.8526e-02 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -4112,10 +4112,10 @@ Simulation number:                4
 Reaction step number:           290 
 SrCO3 added:             2.9000e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              2.5050e-01 
-XStrontianite:           7.4950e-01 
-XCa:                     9.0898e-01 
-XSr:                     9.1023e-02 
+XAragonite:              2.5425e-01 
+XStrontianite:           7.4575e-01 
+XCa:                     9.0147e-01 
+XSr:                     9.8526e-02 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -4125,10 +4125,10 @@ Simulation number:                4
 Reaction step number:           291 
 SrCO3 added:             2.9100e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              2.4952e-01 
-XStrontianite:           7.5048e-01 
-XCa:                     9.0898e-01 
-XSr:                     9.1023e-02 
+XAragonite:              2.5324e-01 
+XStrontianite:           7.4676e-01 
+XCa:                     9.0147e-01 
+XSr:                     9.8526e-02 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -4138,10 +4138,10 @@ Simulation number:                4
 Reaction step number:           292 
 SrCO3 added:             2.9200e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              2.4855e-01 
-XStrontianite:           7.5145e-01 
-XCa:                     9.0898e-01 
-XSr:                     9.1023e-02 
+XAragonite:              2.5225e-01 
+XStrontianite:           7.4775e-01 
+XCa:                     9.0147e-01 
+XSr:                     9.8526e-02 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -4151,10 +4151,10 @@ Simulation number:                4
 Reaction step number:           293 
 SrCO3 added:             2.9300e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              2.4758e-01 
-XStrontianite:           7.5242e-01 
-XCa:                     9.0898e-01 
-XSr:                     9.1023e-02 
+XAragonite:              2.5126e-01 
+XStrontianite:           7.4874e-01 
+XCa:                     9.0147e-01 
+XSr:                     9.8526e-02 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -4164,10 +4164,10 @@ Simulation number:                4
 Reaction step number:           294 
 SrCO3 added:             2.9400e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              2.4663e-01 
-XStrontianite:           7.5337e-01 
-XCa:                     9.0898e-01 
-XSr:                     9.1023e-02 
+XAragonite:              2.5029e-01 
+XStrontianite:           7.4971e-01 
+XCa:                     9.0147e-01 
+XSr:                     9.8526e-02 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -4177,10 +4177,10 @@ Simulation number:                4
 Reaction step number:           295 
 SrCO3 added:             2.9500e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              2.4568e-01 
-XStrontianite:           7.5432e-01 
-XCa:                     9.0898e-01 
-XSr:                     9.1023e-02 
+XAragonite:              2.4932e-01 
+XStrontianite:           7.5068e-01 
+XCa:                     9.0147e-01 
+XSr:                     9.8526e-02 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -4190,10 +4190,10 @@ Simulation number:                4
 Reaction step number:           296 
 SrCO3 added:             2.9600e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              2.4474e-01 
-XStrontianite:           7.5526e-01 
-XCa:                     9.0898e-01 
-XSr:                     9.1023e-02 
+XAragonite:              2.4835e-01 
+XStrontianite:           7.5165e-01 
+XCa:                     9.0147e-01 
+XSr:                     9.8526e-02 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -4203,10 +4203,10 @@ Simulation number:                4
 Reaction step number:           297 
 SrCO3 added:             2.9700e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              2.4380e-01 
-XStrontianite:           7.5620e-01 
-XCa:                     9.0898e-01 
-XSr:                     9.1023e-02 
+XAragonite:              2.4740e-01 
+XStrontianite:           7.5260e-01 
+XCa:                     9.0147e-01 
+XSr:                     9.8526e-02 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -4216,10 +4216,10 @@ Simulation number:                4
 Reaction step number:           298 
 SrCO3 added:             2.9800e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              2.4288e-01 
-XStrontianite:           7.5712e-01 
-XCa:                     9.0898e-01 
-XSr:                     9.1023e-02 
+XAragonite:              2.4645e-01 
+XStrontianite:           7.5355e-01 
+XCa:                     9.0147e-01 
+XSr:                     9.8526e-02 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -4229,10 +4229,10 @@ Simulation number:                4
 Reaction step number:           299 
 SrCO3 added:             2.9900e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              2.4196e-01 
-XStrontianite:           7.5804e-01 
-XCa:                     9.0898e-01 
-XSr:                     9.1023e-02 
+XAragonite:              2.4551e-01 
+XStrontianite:           7.5449e-01 
+XCa:                     9.0147e-01 
+XSr:                     9.8526e-02 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -4242,10 +4242,10 @@ Simulation number:                4
 Reaction step number:           300 
 SrCO3 added:             3.0000e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              2.4104e-01 
-XStrontianite:           7.5896e-01 
-XCa:                     9.0898e-01 
-XSr:                     9.1023e-02 
+XAragonite:              2.4457e-01 
+XStrontianite:           7.5543e-01 
+XCa:                     9.0147e-01 
+XSr:                     9.8526e-02 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -4255,10 +4255,10 @@ Simulation number:                4
 Reaction step number:           301 
 SrCO3 added:             3.0100e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              2.4014e-01 
-XStrontianite:           7.5986e-01 
-XCa:                     9.0898e-01 
-XSr:                     9.1023e-02 
+XAragonite:              2.4364e-01 
+XStrontianite:           7.5636e-01 
+XCa:                     9.0147e-01 
+XSr:                     9.8526e-02 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -4268,10 +4268,10 @@ Simulation number:                4
 Reaction step number:           302 
 SrCO3 added:             3.0200e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              2.3924e-01 
-XStrontianite:           7.6076e-01 
-XCa:                     9.0898e-01 
-XSr:                     9.1023e-02 
+XAragonite:              2.4272e-01 
+XStrontianite:           7.5728e-01 
+XCa:                     9.0147e-01 
+XSr:                     9.8526e-02 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -4281,10 +4281,10 @@ Simulation number:                4
 Reaction step number:           303 
 SrCO3 added:             3.0300e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              2.3835e-01 
-XStrontianite:           7.6165e-01 
-XCa:                     9.0898e-01 
-XSr:                     9.1023e-02 
+XAragonite:              2.4181e-01 
+XStrontianite:           7.5819e-01 
+XCa:                     9.0147e-01 
+XSr:                     9.8526e-02 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -4294,10 +4294,10 @@ Simulation number:                4
 Reaction step number:           304 
 SrCO3 added:             3.0400e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              2.3746e-01 
-XStrontianite:           7.6254e-01 
-XCa:                     9.0898e-01 
-XSr:                     9.1023e-02 
+XAragonite:              2.4090e-01 
+XStrontianite:           7.5910e-01 
+XCa:                     9.0147e-01 
+XSr:                     9.8526e-02 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -4307,10 +4307,10 @@ Simulation number:                4
 Reaction step number:           305 
 SrCO3 added:             3.0500e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              2.3658e-01 
-XStrontianite:           7.6342e-01 
-XCa:                     9.0898e-01 
-XSr:                     9.1023e-02 
+XAragonite:              2.4000e-01 
+XStrontianite:           7.6000e-01 
+XCa:                     9.0147e-01 
+XSr:                     9.8526e-02 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -4320,10 +4320,10 @@ Simulation number:                4
 Reaction step number:           306 
 SrCO3 added:             3.0600e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              2.3571e-01 
-XStrontianite:           7.6429e-01 
-XCa:                     9.0898e-01 
-XSr:                     9.1023e-02 
+XAragonite:              2.3911e-01 
+XStrontianite:           7.6089e-01 
+XCa:                     9.0147e-01 
+XSr:                     9.8526e-02 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -4333,10 +4333,10 @@ Simulation number:                4
 Reaction step number:           307 
 SrCO3 added:             3.0700e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              2.3484e-01 
-XStrontianite:           7.6516e-01 
-XCa:                     9.0898e-01 
-XSr:                     9.1023e-02 
+XAragonite:              2.3823e-01 
+XStrontianite:           7.6177e-01 
+XCa:                     9.0147e-01 
+XSr:                     9.8526e-02 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -4346,10 +4346,10 @@ Simulation number:                4
 Reaction step number:           308 
 SrCO3 added:             3.0800e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              2.3398e-01 
-XStrontianite:           7.6602e-01 
-XCa:                     9.0898e-01 
-XSr:                     9.1023e-02 
+XAragonite:              2.3735e-01 
+XStrontianite:           7.6265e-01 
+XCa:                     9.0147e-01 
+XSr:                     9.8526e-02 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -4359,10 +4359,10 @@ Simulation number:                4
 Reaction step number:           309 
 SrCO3 added:             3.0900e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              2.3313e-01 
-XStrontianite:           7.6687e-01 
-XCa:                     9.0898e-01 
-XSr:                     9.1023e-02 
+XAragonite:              2.3647e-01 
+XStrontianite:           7.6353e-01 
+XCa:                     9.0147e-01 
+XSr:                     9.8526e-02 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -4372,10 +4372,10 @@ Simulation number:                4
 Reaction step number:           310 
 SrCO3 added:             3.1000e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              2.3228e-01 
-XStrontianite:           7.6772e-01 
-XCa:                     9.0898e-01 
-XSr:                     9.1023e-02 
+XAragonite:              2.3561e-01 
+XStrontianite:           7.6439e-01 
+XCa:                     9.0147e-01 
+XSr:                     9.8526e-02 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -4385,10 +4385,10 @@ Simulation number:                4
 Reaction step number:           311 
 SrCO3 added:             3.1100e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              2.3144e-01 
-XStrontianite:           7.6856e-01 
-XCa:                     9.0898e-01 
-XSr:                     9.1023e-02 
+XAragonite:              2.3474e-01 
+XStrontianite:           7.6526e-01 
+XCa:                     9.0147e-01 
+XSr:                     9.8526e-02 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -4398,10 +4398,10 @@ Simulation number:                4
 Reaction step number:           312 
 SrCO3 added:             3.1200e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              2.3060e-01 
-XStrontianite:           7.6940e-01 
-XCa:                     9.0898e-01 
-XSr:                     9.1023e-02 
+XAragonite:              2.3389e-01 
+XStrontianite:           7.6611e-01 
+XCa:                     9.0147e-01 
+XSr:                     9.8526e-02 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -4411,10 +4411,10 @@ Simulation number:                4
 Reaction step number:           313 
 SrCO3 added:             3.1300e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              2.2977e-01 
-XStrontianite:           7.7023e-01 
-XCa:                     9.0898e-01 
-XSr:                     9.1023e-02 
+XAragonite:              2.3304e-01 
+XStrontianite:           7.6696e-01 
+XCa:                     9.0147e-01 
+XSr:                     9.8526e-02 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -4424,10 +4424,10 @@ Simulation number:                4
 Reaction step number:           314 
 SrCO3 added:             3.1400e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              2.2895e-01 
-XStrontianite:           7.7105e-01 
-XCa:                     9.0898e-01 
-XSr:                     9.1023e-02 
+XAragonite:              2.3220e-01 
+XStrontianite:           7.6780e-01 
+XCa:                     9.0147e-01 
+XSr:                     9.8526e-02 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -4437,10 +4437,10 @@ Simulation number:                4
 Reaction step number:           315 
 SrCO3 added:             3.1500e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              2.2813e-01 
-XStrontianite:           7.7187e-01 
-XCa:                     9.0898e-01 
-XSr:                     9.1023e-02 
+XAragonite:              2.3136e-01 
+XStrontianite:           7.6864e-01 
+XCa:                     9.0147e-01 
+XSr:                     9.8526e-02 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -4450,10 +4450,10 @@ Simulation number:                4
 Reaction step number:           316 
 SrCO3 added:             3.1600e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              2.2732e-01 
-XStrontianite:           7.7268e-01 
-XCa:                     9.0898e-01 
-XSr:                     9.1023e-02 
+XAragonite:              2.3053e-01 
+XStrontianite:           7.6947e-01 
+XCa:                     9.0147e-01 
+XSr:                     9.8526e-02 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -4463,10 +4463,10 @@ Simulation number:                4
 Reaction step number:           317 
 SrCO3 added:             3.1700e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              2.2651e-01 
-XStrontianite:           7.7349e-01 
-XCa:                     9.0898e-01 
-XSr:                     9.1023e-02 
+XAragonite:              2.2971e-01 
+XStrontianite:           7.7029e-01 
+XCa:                     9.0147e-01 
+XSr:                     9.8526e-02 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -4476,10 +4476,10 @@ Simulation number:                4
 Reaction step number:           318 
 SrCO3 added:             3.1800e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              2.2571e-01 
-XStrontianite:           7.7429e-01 
-XCa:                     9.0898e-01 
-XSr:                     9.1023e-02 
+XAragonite:              2.2889e-01 
+XStrontianite:           7.7111e-01 
+XCa:                     9.0147e-01 
+XSr:                     9.8526e-02 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -4489,10 +4489,10 @@ Simulation number:                4
 Reaction step number:           319 
 SrCO3 added:             3.1900e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              2.2492e-01 
-XStrontianite:           7.7508e-01 
-XCa:                     9.0898e-01 
-XSr:                     9.1023e-02 
+XAragonite:              2.2808e-01 
+XStrontianite:           7.7192e-01 
+XCa:                     9.0147e-01 
+XSr:                     9.8526e-02 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -4502,10 +4502,10 @@ Simulation number:                4
 Reaction step number:           320 
 SrCO3 added:             3.2000e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              2.2413e-01 
-XStrontianite:           7.7587e-01 
-XCa:                     9.0898e-01 
-XSr:                     9.1023e-02 
+XAragonite:              2.2727e-01 
+XStrontianite:           7.7273e-01 
+XCa:                     9.0147e-01 
+XSr:                     9.8526e-02 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -4515,10 +4515,10 @@ Simulation number:                4
 Reaction step number:           321 
 SrCO3 added:             3.2100e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              2.2334e-01 
-XStrontianite:           7.7666e-01 
-XCa:                     9.0898e-01 
-XSr:                     9.1023e-02 
+XAragonite:              2.2647e-01 
+XStrontianite:           7.7353e-01 
+XCa:                     9.0147e-01 
+XSr:                     9.8526e-02 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -4528,10 +4528,10 @@ Simulation number:                4
 Reaction step number:           322 
 SrCO3 added:             3.2200e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              2.2257e-01 
-XStrontianite:           7.7743e-01 
-XCa:                     9.0898e-01 
-XSr:                     9.1023e-02 
+XAragonite:              2.2568e-01 
+XStrontianite:           7.7432e-01 
+XCa:                     9.0147e-01 
+XSr:                     9.8526e-02 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -4541,10 +4541,10 @@ Simulation number:                4
 Reaction step number:           323 
 SrCO3 added:             3.2300e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              2.2179e-01 
-XStrontianite:           7.7821e-01 
-XCa:                     9.0898e-01 
-XSr:                     9.1023e-02 
+XAragonite:              2.2489e-01 
+XStrontianite:           7.7511e-01 
+XCa:                     9.0147e-01 
+XSr:                     9.8526e-02 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -4554,10 +4554,10 @@ Simulation number:                4
 Reaction step number:           324 
 SrCO3 added:             3.2400e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              2.2103e-01 
-XStrontianite:           7.7897e-01 
-XCa:                     9.0898e-01 
-XSr:                     9.1023e-02 
+XAragonite:              2.2410e-01 
+XStrontianite:           7.7590e-01 
+XCa:                     9.0147e-01 
+XSr:                     9.8526e-02 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -4567,10 +4567,10 @@ Simulation number:                4
 Reaction step number:           325 
 SrCO3 added:             3.2500e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              2.2026e-01 
-XStrontianite:           7.7974e-01 
-XCa:                     9.0898e-01 
-XSr:                     9.1023e-02 
+XAragonite:              2.2333e-01 
+XStrontianite:           7.7667e-01 
+XCa:                     9.0147e-01 
+XSr:                     9.8526e-02 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -4580,10 +4580,10 @@ Simulation number:                4
 Reaction step number:           326 
 SrCO3 added:             3.2600e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              2.1951e-01 
-XStrontianite:           7.8049e-01 
-XCa:                     9.0898e-01 
-XSr:                     9.1023e-02 
+XAragonite:              2.2255e-01 
+XStrontianite:           7.7745e-01 
+XCa:                     9.0147e-01 
+XSr:                     9.8526e-02 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -4593,10 +4593,10 @@ Simulation number:                4
 Reaction step number:           327 
 SrCO3 added:             3.2700e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              2.1876e-01 
-XStrontianite:           7.8124e-01 
-XCa:                     9.0898e-01 
-XSr:                     9.1023e-02 
+XAragonite:              2.2178e-01 
+XStrontianite:           7.7822e-01 
+XCa:                     9.0147e-01 
+XSr:                     9.8526e-02 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -4606,10 +4606,10 @@ Simulation number:                4
 Reaction step number:           328 
 SrCO3 added:             3.2800e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              2.1801e-01 
-XStrontianite:           7.8199e-01 
-XCa:                     9.0898e-01 
-XSr:                     9.1023e-02 
+XAragonite:              2.2102e-01 
+XStrontianite:           7.7898e-01 
+XCa:                     9.0147e-01 
+XSr:                     9.8526e-02 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -4619,10 +4619,10 @@ Simulation number:                4
 Reaction step number:           329 
 SrCO3 added:             3.2900e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              2.1727e-01 
-XStrontianite:           7.8273e-01 
-XCa:                     9.0898e-01 
-XSr:                     9.1023e-02 
+XAragonite:              2.2026e-01 
+XStrontianite:           7.7974e-01 
+XCa:                     9.0147e-01 
+XSr:                     9.8526e-02 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -4632,10 +4632,10 @@ Simulation number:                4
 Reaction step number:           330 
 SrCO3 added:             3.3000e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              2.1653e-01 
-XStrontianite:           7.8347e-01 
-XCa:                     9.0898e-01 
-XSr:                     9.1023e-02 
+XAragonite:              2.1951e-01 
+XStrontianite:           7.8049e-01 
+XCa:                     9.0147e-01 
+XSr:                     9.8526e-02 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -4645,10 +4645,10 @@ Simulation number:                4
 Reaction step number:           331 
 SrCO3 added:             3.3100e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              2.1580e-01 
-XStrontianite:           7.8420e-01 
-XCa:                     9.0898e-01 
-XSr:                     9.1023e-02 
+XAragonite:              2.1876e-01 
+XStrontianite:           7.8124e-01 
+XCa:                     9.0147e-01 
+XSr:                     9.8526e-02 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -4658,10 +4658,10 @@ Simulation number:                4
 Reaction step number:           332 
 SrCO3 added:             3.3200e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              2.1507e-01 
-XStrontianite:           7.8493e-01 
-XCa:                     9.0898e-01 
-XSr:                     9.1023e-02 
+XAragonite:              2.1802e-01 
+XStrontianite:           7.8198e-01 
+XCa:                     9.0147e-01 
+XSr:                     9.8526e-02 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -4671,10 +4671,10 @@ Simulation number:                4
 Reaction step number:           333 
 SrCO3 added:             3.3300e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              2.1435e-01 
-XStrontianite:           7.8565e-01 
-XCa:                     9.0898e-01 
-XSr:                     9.1023e-02 
+XAragonite:              2.1728e-01 
+XStrontianite:           7.8272e-01 
+XCa:                     9.0147e-01 
+XSr:                     9.8526e-02 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -4684,10 +4684,10 @@ Simulation number:                4
 Reaction step number:           334 
 SrCO3 added:             3.3400e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              2.1363e-01 
-XStrontianite:           7.8637e-01 
-XCa:                     9.0898e-01 
-XSr:                     9.1023e-02 
+XAragonite:              2.1655e-01 
+XStrontianite:           7.8345e-01 
+XCa:                     9.0147e-01 
+XSr:                     9.8526e-02 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -4697,10 +4697,10 @@ Simulation number:                4
 Reaction step number:           335 
 SrCO3 added:             3.3500e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              2.1292e-01 
-XStrontianite:           7.8708e-01 
-XCa:                     9.0898e-01 
-XSr:                     9.1023e-02 
+XAragonite:              2.1583e-01 
+XStrontianite:           7.8417e-01 
+XCa:                     9.0147e-01 
+XSr:                     9.8526e-02 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -4710,10 +4710,10 @@ Simulation number:                4
 Reaction step number:           336 
 SrCO3 added:             3.3600e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              2.1221e-01 
-XStrontianite:           7.8779e-01 
-XCa:                     9.0898e-01 
-XSr:                     9.1023e-02 
+XAragonite:              2.1510e-01 
+XStrontianite:           7.8490e-01 
+XCa:                     9.0147e-01 
+XSr:                     9.8526e-02 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -4723,10 +4723,10 @@ Simulation number:                4
 Reaction step number:           337 
 SrCO3 added:             3.3700e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              2.1151e-01 
-XStrontianite:           7.8849e-01 
-XCa:                     9.0898e-01 
-XSr:                     9.1023e-02 
+XAragonite:              2.1439e-01 
+XStrontianite:           7.8561e-01 
+XCa:                     9.0147e-01 
+XSr:                     9.8526e-02 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -4736,10 +4736,10 @@ Simulation number:                4
 Reaction step number:           338 
 SrCO3 added:             3.3800e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              2.1081e-01 
-XStrontianite:           7.8919e-01 
-XCa:                     9.0898e-01 
-XSr:                     9.1023e-02 
+XAragonite:              2.1367e-01 
+XStrontianite:           7.8633e-01 
+XCa:                     9.0147e-01 
+XSr:                     9.8526e-02 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -4749,10 +4749,10 @@ Simulation number:                4
 Reaction step number:           339 
 SrCO3 added:             3.3900e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              2.1012e-01 
-XStrontianite:           7.8988e-01 
-XCa:                     9.0898e-01 
-XSr:                     9.1023e-02 
+XAragonite:              2.1296e-01 
+XStrontianite:           7.8704e-01 
+XCa:                     9.0147e-01 
+XSr:                     9.8526e-02 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -4762,10 +4762,10 @@ Simulation number:                4
 Reaction step number:           340 
 SrCO3 added:             3.4000e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              2.0943e-01 
-XStrontianite:           7.9057e-01 
-XCa:                     9.0898e-01 
-XSr:                     9.1023e-02 
+XAragonite:              2.1226e-01 
+XStrontianite:           7.8774e-01 
+XCa:                     9.0147e-01 
+XSr:                     9.8526e-02 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -4775,10 +4775,10 @@ Simulation number:                4
 Reaction step number:           341 
 SrCO3 added:             3.4100e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              2.0875e-01 
-XStrontianite:           7.9125e-01 
-XCa:                     9.0898e-01 
-XSr:                     9.1023e-02 
+XAragonite:              2.1156e-01 
+XStrontianite:           7.8844e-01 
+XCa:                     9.0147e-01 
+XSr:                     9.8526e-02 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -4788,10 +4788,10 @@ Simulation number:                4
 Reaction step number:           342 
 SrCO3 added:             3.4200e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              2.0807e-01 
-XStrontianite:           7.9193e-01 
-XCa:                     9.0898e-01 
-XSr:                     9.1023e-02 
+XAragonite:              2.1087e-01 
+XStrontianite:           7.8913e-01 
+XCa:                     9.0147e-01 
+XSr:                     9.8526e-02 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -4801,10 +4801,10 @@ Simulation number:                4
 Reaction step number:           343 
 SrCO3 added:             3.4300e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              2.0739e-01 
-XStrontianite:           7.9261e-01 
-XCa:                     9.0898e-01 
-XSr:                     9.1023e-02 
+XAragonite:              2.1018e-01 
+XStrontianite:           7.8982e-01 
+XCa:                     9.0147e-01 
+XSr:                     9.8526e-02 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -4814,10 +4814,10 @@ Simulation number:                4
 Reaction step number:           344 
 SrCO3 added:             3.4400e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              2.0672e-01 
-XStrontianite:           7.9328e-01 
-XCa:                     9.0898e-01 
-XSr:                     9.1023e-02 
+XAragonite:              2.0949e-01 
+XStrontianite:           7.9051e-01 
+XCa:                     9.0147e-01 
+XSr:                     9.8526e-02 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -4827,10 +4827,10 @@ Simulation number:                4
 Reaction step number:           345 
 SrCO3 added:             3.4500e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              2.0605e-01 
-XStrontianite:           7.9395e-01 
-XCa:                     9.0898e-01 
-XSr:                     9.1023e-02 
+XAragonite:              2.0881e-01 
+XStrontianite:           7.9119e-01 
+XCa:                     9.0147e-01 
+XSr:                     9.8526e-02 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -4840,10 +4840,10 @@ Simulation number:                4
 Reaction step number:           346 
 SrCO3 added:             3.4600e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              2.0539e-01 
-XStrontianite:           7.9461e-01 
-XCa:                     9.0898e-01 
-XSr:                     9.1023e-02 
+XAragonite:              2.0814e-01 
+XStrontianite:           7.9186e-01 
+XCa:                     9.0147e-01 
+XSr:                     9.8526e-02 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -4853,10 +4853,10 @@ Simulation number:                4
 Reaction step number:           347 
 SrCO3 added:             3.4700e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              2.0473e-01 
-XStrontianite:           7.9527e-01 
-XCa:                     9.0898e-01 
-XSr:                     9.1023e-02 
+XAragonite:              2.0746e-01 
+XStrontianite:           7.9254e-01 
+XCa:                     9.0147e-01 
+XSr:                     9.8526e-02 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -4866,10 +4866,10 @@ Simulation number:                4
 Reaction step number:           348 
 SrCO3 added:             3.4800e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              2.0408e-01 
-XStrontianite:           7.9592e-01 
-XCa:                     9.0898e-01 
-XSr:                     9.1023e-02 
+XAragonite:              2.0680e-01 
+XStrontianite:           7.9320e-01 
+XCa:                     9.0147e-01 
+XSr:                     9.8526e-02 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -4879,10 +4879,10 @@ Simulation number:                4
 Reaction step number:           349 
 SrCO3 added:             3.4900e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              2.0343e-01 
-XStrontianite:           7.9657e-01 
-XCa:                     9.0898e-01 
-XSr:                     9.1023e-02 
+XAragonite:              2.0613e-01 
+XStrontianite:           7.9387e-01 
+XCa:                     9.0147e-01 
+XSr:                     9.8526e-02 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -4892,10 +4892,10 @@ Simulation number:                4
 Reaction step number:           350 
 SrCO3 added:             3.5000e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              2.0278e-01 
-XStrontianite:           7.9722e-01 
-XCa:                     9.0898e-01 
-XSr:                     9.1023e-02 
+XAragonite:              2.0548e-01 
+XStrontianite:           7.9452e-01 
+XCa:                     9.0147e-01 
+XSr:                     9.8526e-02 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -4905,10 +4905,10 @@ Simulation number:                4
 Reaction step number:           351 
 SrCO3 added:             3.5100e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              2.0214e-01 
-XStrontianite:           7.9786e-01 
-XCa:                     9.0898e-01 
-XSr:                     9.1023e-02 
+XAragonite:              2.0482e-01 
+XStrontianite:           7.9518e-01 
+XCa:                     9.0147e-01 
+XSr:                     9.8526e-02 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -4918,10 +4918,10 @@ Simulation number:                4
 Reaction step number:           352 
 SrCO3 added:             3.5200e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              2.0150e-01 
-XStrontianite:           7.9850e-01 
-XCa:                     9.0898e-01 
-XSr:                     9.1023e-02 
+XAragonite:              2.0417e-01 
+XStrontianite:           7.9583e-01 
+XCa:                     9.0147e-01 
+XSr:                     9.8526e-02 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -4931,10 +4931,10 @@ Simulation number:                4
 Reaction step number:           353 
 SrCO3 added:             3.5300e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              2.0087e-01 
-XStrontianite:           7.9913e-01 
-XCa:                     9.0898e-01 
-XSr:                     9.1023e-02 
+XAragonite:              2.0352e-01 
+XStrontianite:           7.9648e-01 
+XCa:                     9.0147e-01 
+XSr:                     9.8526e-02 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -4944,10 +4944,10 @@ Simulation number:                4
 Reaction step number:           354 
 SrCO3 added:             3.5400e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              2.0024e-01 
-XStrontianite:           7.9976e-01 
-XCa:                     9.0898e-01 
-XSr:                     9.1023e-02 
+XAragonite:              2.0288e-01 
+XStrontianite:           7.9712e-01 
+XCa:                     9.0147e-01 
+XSr:                     9.8526e-02 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -4957,10 +4957,10 @@ Simulation number:                4
 Reaction step number:           355 
 SrCO3 added:             3.5500e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              1.9961e-01 
-XStrontianite:           8.0039e-01 
-XCa:                     9.0898e-01 
-XSr:                     9.1023e-02 
+XAragonite:              2.0224e-01 
+XStrontianite:           7.9776e-01 
+XCa:                     9.0147e-01 
+XSr:                     9.8526e-02 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -4970,10 +4970,10 @@ Simulation number:                4
 Reaction step number:           356 
 SrCO3 added:             3.5600e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              1.9899e-01 
-XStrontianite:           8.0101e-01 
-XCa:                     9.0898e-01 
-XSr:                     9.1023e-02 
+XAragonite:              2.0161e-01 
+XStrontianite:           7.9839e-01 
+XCa:                     9.0147e-01 
+XSr:                     9.8526e-02 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -4983,10 +4983,10 @@ Simulation number:                4
 Reaction step number:           357 
 SrCO3 added:             3.5700e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              1.9837e-01 
-XStrontianite:           8.0163e-01 
-XCa:                     9.0898e-01 
-XSr:                     9.1023e-02 
+XAragonite:              2.0098e-01 
+XStrontianite:           7.9902e-01 
+XCa:                     9.0147e-01 
+XSr:                     9.8526e-02 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -4996,10 +4996,10 @@ Simulation number:                4
 Reaction step number:           358 
 SrCO3 added:             3.5800e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              1.9776e-01 
-XStrontianite:           8.0224e-01 
-XCa:                     9.0898e-01 
-XSr:                     9.1023e-02 
+XAragonite:              2.0035e-01 
+XStrontianite:           7.9965e-01 
+XCa:                     9.0147e-01 
+XSr:                     9.8526e-02 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -5009,10 +5009,10 @@ Simulation number:                4
 Reaction step number:           359 
 SrCO3 added:             3.5900e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              1.9715e-01 
-XStrontianite:           8.0285e-01 
-XCa:                     9.0898e-01 
-XSr:                     9.1023e-02 
+XAragonite:              1.9973e-01 
+XStrontianite:           8.0027e-01 
+XCa:                     9.0147e-01 
+XSr:                     9.8526e-02 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -5022,10 +5022,10 @@ Simulation number:                4
 Reaction step number:           360 
 SrCO3 added:             3.6000e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              1.9654e-01 
-XStrontianite:           8.0346e-01 
-XCa:                     9.0898e-01 
-XSr:                     9.1023e-02 
+XAragonite:              1.9911e-01 
+XStrontianite:           8.0089e-01 
+XCa:                     9.0147e-01 
+XSr:                     9.8526e-02 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -5035,10 +5035,10 @@ Simulation number:                4
 Reaction step number:           361 
 SrCO3 added:             3.6100e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              1.9594e-01 
-XStrontianite:           8.0406e-01 
-XCa:                     9.0898e-01 
-XSr:                     9.1023e-02 
+XAragonite:              1.9849e-01 
+XStrontianite:           8.0151e-01 
+XCa:                     9.0147e-01 
+XSr:                     9.8526e-02 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -5048,10 +5048,10 @@ Simulation number:                4
 Reaction step number:           362 
 SrCO3 added:             3.6200e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              1.9534e-01 
-XStrontianite:           8.0466e-01 
-XCa:                     9.0898e-01 
-XSr:                     9.1023e-02 
+XAragonite:              1.9788e-01 
+XStrontianite:           8.0212e-01 
+XCa:                     9.0147e-01 
+XSr:                     9.8526e-02 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -5061,10 +5061,10 @@ Simulation number:                4
 Reaction step number:           363 
 SrCO3 added:             3.6300e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              1.9474e-01 
-XStrontianite:           8.0526e-01 
-XCa:                     9.0898e-01 
-XSr:                     9.1023e-02 
+XAragonite:              1.9728e-01 
+XStrontianite:           8.0272e-01 
+XCa:                     9.0147e-01 
+XSr:                     9.8526e-02 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -5074,10 +5074,10 @@ Simulation number:                4
 Reaction step number:           364 
 SrCO3 added:             3.6400e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              1.9415e-01 
-XStrontianite:           8.0585e-01 
-XCa:                     9.0898e-01 
-XSr:                     9.1023e-02 
+XAragonite:              1.9667e-01 
+XStrontianite:           8.0333e-01 
+XCa:                     9.0147e-01 
+XSr:                     9.8526e-02 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -5087,10 +5087,10 @@ Simulation number:                4
 Reaction step number:           365 
 SrCO3 added:             3.6500e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              1.9356e-01 
-XStrontianite:           8.0644e-01 
-XCa:                     9.0898e-01 
-XSr:                     9.1023e-02 
+XAragonite:              1.9607e-01 
+XStrontianite:           8.0393e-01 
+XCa:                     9.0147e-01 
+XSr:                     9.8526e-02 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -5100,10 +5100,10 @@ Simulation number:                4
 Reaction step number:           366 
 SrCO3 added:             3.6600e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              1.9298e-01 
-XStrontianite:           8.0702e-01 
-XCa:                     9.0898e-01 
-XSr:                     9.1023e-02 
+XAragonite:              1.9548e-01 
+XStrontianite:           8.0452e-01 
+XCa:                     9.0147e-01 
+XSr:                     9.8526e-02 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -5113,10 +5113,10 @@ Simulation number:                4
 Reaction step number:           367 
 SrCO3 added:             3.6700e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              1.9240e-01 
-XStrontianite:           8.0760e-01 
-XCa:                     9.0898e-01 
-XSr:                     9.1023e-02 
+XAragonite:              1.9488e-01 
+XStrontianite:           8.0512e-01 
+XCa:                     9.0147e-01 
+XSr:                     9.8526e-02 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -5126,10 +5126,10 @@ Simulation number:                4
 Reaction step number:           368 
 SrCO3 added:             3.6800e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              1.9182e-01 
-XStrontianite:           8.0818e-01 
-XCa:                     9.0898e-01 
-XSr:                     9.1023e-02 
+XAragonite:              1.9429e-01 
+XStrontianite:           8.0571e-01 
+XCa:                     9.0147e-01 
+XSr:                     9.8526e-02 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -5139,10 +5139,10 @@ Simulation number:                4
 Reaction step number:           369 
 SrCO3 added:             3.6900e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              1.9125e-01 
-XStrontianite:           8.0875e-01 
-XCa:                     9.0898e-01 
-XSr:                     9.1023e-02 
+XAragonite:              1.9371e-01 
+XStrontianite:           8.0629e-01 
+XCa:                     9.0147e-01 
+XSr:                     9.8526e-02 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -5152,10 +5152,10 @@ Simulation number:                4
 Reaction step number:           370 
 SrCO3 added:             3.7000e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              1.9068e-01 
-XStrontianite:           8.0932e-01 
-XCa:                     9.0898e-01 
-XSr:                     9.1023e-02 
+XAragonite:              1.9313e-01 
+XStrontianite:           8.0687e-01 
+XCa:                     9.0147e-01 
+XSr:                     9.8526e-02 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -5165,10 +5165,10 @@ Simulation number:                4
 Reaction step number:           371 
 SrCO3 added:             3.7100e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              1.9011e-01 
-XStrontianite:           8.0989e-01 
-XCa:                     9.0898e-01 
-XSr:                     9.1023e-02 
+XAragonite:              1.9255e-01 
+XStrontianite:           8.0745e-01 
+XCa:                     9.0147e-01 
+XSr:                     9.8526e-02 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -5178,10 +5178,10 @@ Simulation number:                4
 Reaction step number:           372 
 SrCO3 added:             3.7200e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              1.8954e-01 
-XStrontianite:           8.1046e-01 
-XCa:                     9.0898e-01 
-XSr:                     9.1023e-02 
+XAragonite:              1.9197e-01 
+XStrontianite:           8.0803e-01 
+XCa:                     9.0147e-01 
+XSr:                     9.8526e-02 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -5191,10 +5191,10 @@ Simulation number:                4
 Reaction step number:           373 
 SrCO3 added:             3.7300e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              1.8898e-01 
-XStrontianite:           8.1102e-01 
-XCa:                     9.0898e-01 
-XSr:                     9.1023e-02 
+XAragonite:              1.9140e-01 
+XStrontianite:           8.0860e-01 
+XCa:                     9.0147e-01 
+XSr:                     9.8526e-02 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -5204,10 +5204,10 @@ Simulation number:                4
 Reaction step number:           374 
 SrCO3 added:             3.7400e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              1.8843e-01 
-XStrontianite:           8.1157e-01 
-XCa:                     9.0898e-01 
-XSr:                     9.1023e-02 
+XAragonite:              1.9083e-01 
+XStrontianite:           8.0917e-01 
+XCa:                     9.0147e-01 
+XSr:                     9.8526e-02 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -5217,10 +5217,10 @@ Simulation number:                4
 Reaction step number:           375 
 SrCO3 added:             3.7500e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              1.8787e-01 
-XStrontianite:           8.1213e-01 
-XCa:                     9.0898e-01 
-XSr:                     9.1023e-02 
+XAragonite:              1.9027e-01 
+XStrontianite:           8.0973e-01 
+XCa:                     9.0147e-01 
+XSr:                     9.8526e-02 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -5230,10 +5230,10 @@ Simulation number:                4
 Reaction step number:           376 
 SrCO3 added:             3.7600e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              1.8732e-01 
-XStrontianite:           8.1268e-01 
-XCa:                     9.0898e-01 
-XSr:                     9.1023e-02 
+XAragonite:              1.8971e-01 
+XStrontianite:           8.1029e-01 
+XCa:                     9.0147e-01 
+XSr:                     9.8526e-02 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -5243,10 +5243,10 @@ Simulation number:                4
 Reaction step number:           377 
 SrCO3 added:             3.7700e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              1.8677e-01 
-XStrontianite:           8.1323e-01 
-XCa:                     9.0898e-01 
-XSr:                     9.1023e-02 
+XAragonite:              1.8915e-01 
+XStrontianite:           8.1085e-01 
+XCa:                     9.0147e-01 
+XSr:                     9.8526e-02 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -5256,10 +5256,10 @@ Simulation number:                4
 Reaction step number:           378 
 SrCO3 added:             3.7800e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              1.8623e-01 
-XStrontianite:           8.1377e-01 
-XCa:                     9.0898e-01 
-XSr:                     9.1023e-02 
+XAragonite:              1.8859e-01 
+XStrontianite:           8.1141e-01 
+XCa:                     9.0147e-01 
+XSr:                     9.8526e-02 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -5269,10 +5269,10 @@ Simulation number:                4
 Reaction step number:           379 
 SrCO3 added:             3.7900e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              1.8569e-01 
-XStrontianite:           8.1431e-01 
-XCa:                     9.0898e-01 
-XSr:                     9.1023e-02 
+XAragonite:              1.8804e-01 
+XStrontianite:           8.1196e-01 
+XCa:                     9.0147e-01 
+XSr:                     9.8526e-02 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -5282,10 +5282,10 @@ Simulation number:                4
 Reaction step number:           380 
 SrCO3 added:             3.8000e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              1.8515e-01 
-XStrontianite:           8.1485e-01 
-XCa:                     9.0898e-01 
-XSr:                     9.1023e-02 
+XAragonite:              1.8749e-01 
+XStrontianite:           8.1251e-01 
+XCa:                     9.0147e-01 
+XSr:                     9.8526e-02 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -5295,10 +5295,10 @@ Simulation number:                4
 Reaction step number:           381 
 SrCO3 added:             3.8100e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              1.8461e-01 
-XStrontianite:           8.1539e-01 
-XCa:                     9.0898e-01 
-XSr:                     9.1023e-02 
+XAragonite:              1.8695e-01 
+XStrontianite:           8.1305e-01 
+XCa:                     9.0147e-01 
+XSr:                     9.8526e-02 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -5308,10 +5308,10 @@ Simulation number:                4
 Reaction step number:           382 
 SrCO3 added:             3.8200e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              1.8408e-01 
-XStrontianite:           8.1592e-01 
-XCa:                     9.0898e-01 
-XSr:                     9.1023e-02 
+XAragonite:              1.8640e-01 
+XStrontianite:           8.1360e-01 
+XCa:                     9.0147e-01 
+XSr:                     9.8526e-02 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -5321,10 +5321,10 @@ Simulation number:                4
 Reaction step number:           383 
 SrCO3 added:             3.8300e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              1.8355e-01 
-XStrontianite:           8.1645e-01 
-XCa:                     9.0898e-01 
-XSr:                     9.1023e-02 
+XAragonite:              1.8587e-01 
+XStrontianite:           8.1413e-01 
+XCa:                     9.0147e-01 
+XSr:                     9.8526e-02 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -5334,10 +5334,10 @@ Simulation number:                4
 Reaction step number:           384 
 SrCO3 added:             3.8400e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              1.8303e-01 
-XStrontianite:           8.1697e-01 
-XCa:                     9.0898e-01 
-XSr:                     9.1023e-02 
+XAragonite:              1.8533e-01 
+XStrontianite:           8.1467e-01 
+XCa:                     9.0147e-01 
+XSr:                     9.8526e-02 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -5347,10 +5347,10 @@ Simulation number:                4
 Reaction step number:           385 
 SrCO3 added:             3.8500e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              1.8250e-01 
-XStrontianite:           8.1750e-01 
-XCa:                     9.0898e-01 
-XSr:                     9.1023e-02 
+XAragonite:              1.8480e-01 
+XStrontianite:           8.1520e-01 
+XCa:                     9.0147e-01 
+XSr:                     9.8526e-02 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -5360,10 +5360,10 @@ Simulation number:                4
 Reaction step number:           386 
 SrCO3 added:             3.8600e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              1.8198e-01 
-XStrontianite:           8.1802e-01 
-XCa:                     9.0898e-01 
-XSr:                     9.1023e-02 
+XAragonite:              1.8427e-01 
+XStrontianite:           8.1573e-01 
+XCa:                     9.0147e-01 
+XSr:                     9.8526e-02 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -5373,10 +5373,10 @@ Simulation number:                4
 Reaction step number:           387 
 SrCO3 added:             3.8700e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              1.8147e-01 
-XStrontianite:           8.1853e-01 
-XCa:                     9.0898e-01 
-XSr:                     9.1023e-02 
+XAragonite:              1.8374e-01 
+XStrontianite:           8.1626e-01 
+XCa:                     9.0147e-01 
+XSr:                     9.8526e-02 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -5386,10 +5386,10 @@ Simulation number:                4
 Reaction step number:           388 
 SrCO3 added:             3.8800e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              1.8095e-01 
-XStrontianite:           8.1905e-01 
-XCa:                     9.0898e-01 
-XSr:                     9.1023e-02 
+XAragonite:              1.8322e-01 
+XStrontianite:           8.1678e-01 
+XCa:                     9.0147e-01 
+XSr:                     9.8526e-02 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -5399,10 +5399,10 @@ Simulation number:                4
 Reaction step number:           389 
 SrCO3 added:             3.8900e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              1.8044e-01 
-XStrontianite:           8.1956e-01 
-XCa:                     9.0898e-01 
-XSr:                     9.1023e-02 
+XAragonite:              1.8270e-01 
+XStrontianite:           8.1730e-01 
+XCa:                     9.0147e-01 
+XSr:                     9.8526e-02 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -5412,10 +5412,10 @@ Simulation number:                4
 Reaction step number:           390 
 SrCO3 added:             3.9000e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              1.7993e-01 
-XStrontianite:           8.2007e-01 
-XCa:                     9.0898e-01 
-XSr:                     9.1023e-02 
+XAragonite:              1.8218e-01 
+XStrontianite:           8.1782e-01 
+XCa:                     9.0147e-01 
+XSr:                     9.8526e-02 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -5425,10 +5425,10 @@ Simulation number:                4
 Reaction step number:           391 
 SrCO3 added:             3.9100e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              1.7943e-01 
-XStrontianite:           8.2057e-01 
-XCa:                     9.0898e-01 
-XSr:                     9.1023e-02 
+XAragonite:              1.8166e-01 
+XStrontianite:           8.1834e-01 
+XCa:                     9.0147e-01 
+XSr:                     9.8526e-02 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -5438,10 +5438,10 @@ Simulation number:                4
 Reaction step number:           392 
 SrCO3 added:             3.9200e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              1.7892e-01 
-XStrontianite:           8.2108e-01 
-XCa:                     9.0898e-01 
-XSr:                     9.1023e-02 
+XAragonite:              1.8115e-01 
+XStrontianite:           8.1885e-01 
+XCa:                     9.0147e-01 
+XSr:                     9.8526e-02 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -5451,10 +5451,10 @@ Simulation number:                4
 Reaction step number:           393 
 SrCO3 added:             3.9300e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              1.7842e-01 
-XStrontianite:           8.2158e-01 
-XCa:                     9.0898e-01 
-XSr:                     9.1023e-02 
+XAragonite:              1.8064e-01 
+XStrontianite:           8.1936e-01 
+XCa:                     9.0147e-01 
+XSr:                     9.8526e-02 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -5464,10 +5464,10 @@ Simulation number:                4
 Reaction step number:           394 
 SrCO3 added:             3.9400e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              1.7793e-01 
-XStrontianite:           8.2207e-01 
-XCa:                     9.0898e-01 
-XSr:                     9.1023e-02 
+XAragonite:              1.8013e-01 
+XStrontianite:           8.1987e-01 
+XCa:                     9.0147e-01 
+XSr:                     9.8526e-02 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -5477,10 +5477,10 @@ Simulation number:                4
 Reaction step number:           395 
 SrCO3 added:             3.9500e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              1.7743e-01 
-XStrontianite:           8.2257e-01 
-XCa:                     9.0898e-01 
-XSr:                     9.1023e-02 
+XAragonite:              1.7963e-01 
+XStrontianite:           8.2037e-01 
+XCa:                     9.0147e-01 
+XSr:                     9.8526e-02 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -5490,10 +5490,10 @@ Simulation number:                4
 Reaction step number:           396 
 SrCO3 added:             3.9600e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              1.7694e-01 
-XStrontianite:           8.2306e-01 
-XCa:                     9.0898e-01 
-XSr:                     9.1023e-02 
+XAragonite:              1.7913e-01 
+XStrontianite:           8.2087e-01 
+XCa:                     9.0147e-01 
+XSr:                     9.8526e-02 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -5503,10 +5503,10 @@ Simulation number:                4
 Reaction step number:           397 
 SrCO3 added:             3.9700e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              1.7645e-01 
-XStrontianite:           8.2355e-01 
-XCa:                     9.0898e-01 
-XSr:                     9.1023e-02 
+XAragonite:              1.7863e-01 
+XStrontianite:           8.2137e-01 
+XCa:                     9.0147e-01 
+XSr:                     9.8526e-02 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -5516,10 +5516,10 @@ Simulation number:                4
 Reaction step number:           398 
 SrCO3 added:             3.9800e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              1.7597e-01 
-XStrontianite:           8.2403e-01 
-XCa:                     9.0898e-01 
-XSr:                     9.1023e-02 
+XAragonite:              1.7814e-01 
+XStrontianite:           8.2186e-01 
+XCa:                     9.0147e-01 
+XSr:                     9.8526e-02 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -5529,10 +5529,10 @@ Simulation number:                4
 Reaction step number:           399 
 SrCO3 added:             3.9900e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              1.7548e-01 
-XStrontianite:           8.2452e-01 
-XCa:                     9.0898e-01 
-XSr:                     9.1023e-02 
+XAragonite:              1.7765e-01 
+XStrontianite:           8.2235e-01 
+XCa:                     9.0147e-01 
+XSr:                     9.8526e-02 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -5542,10 +5542,10 @@ Simulation number:                4
 Reaction step number:           400 
 SrCO3 added:             4.0000e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              1.7500e-01 
-XStrontianite:           8.2500e-01 
-XCa:                     9.0898e-01 
-XSr:                     9.1023e-02 
+XAragonite:              1.7716e-01 
+XStrontianite:           8.2284e-01 
+XCa:                     9.0147e-01 
+XSr:                     9.8526e-02 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -5555,10 +5555,10 @@ Simulation number:                4
 Reaction step number:           401 
 SrCO3 added:             4.0100e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              1.7452e-01 
-XStrontianite:           8.2548e-01 
-XCa:                     9.0898e-01 
-XSr:                     9.1023e-02 
+XAragonite:              1.7667e-01 
+XStrontianite:           8.2333e-01 
+XCa:                     9.0147e-01 
+XSr:                     9.8526e-02 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -5568,10 +5568,10 @@ Simulation number:                4
 Reaction step number:           402 
 SrCO3 added:             4.0200e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              1.7405e-01 
-XStrontianite:           8.2595e-01 
-XCa:                     9.0898e-01 
-XSr:                     9.1023e-02 
+XAragonite:              1.7618e-01 
+XStrontianite:           8.2382e-01 
+XCa:                     9.0147e-01 
+XSr:                     9.8526e-02 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -5581,10 +5581,10 @@ Simulation number:                4
 Reaction step number:           403 
 SrCO3 added:             4.0300e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              1.7358e-01 
-XStrontianite:           8.2642e-01 
-XCa:                     9.0898e-01 
-XSr:                     9.1023e-02 
+XAragonite:              1.7570e-01 
+XStrontianite:           8.2430e-01 
+XCa:                     9.0147e-01 
+XSr:                     9.8526e-02 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -5594,10 +5594,10 @@ Simulation number:                4
 Reaction step number:           404 
 SrCO3 added:             4.0400e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              1.7311e-01 
-XStrontianite:           8.2689e-01 
-XCa:                     9.0898e-01 
-XSr:                     9.1023e-02 
+XAragonite:              1.7522e-01 
+XStrontianite:           8.2478e-01 
+XCa:                     9.0147e-01 
+XSr:                     9.8526e-02 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -5607,10 +5607,10 @@ Simulation number:                4
 Reaction step number:           405 
 SrCO3 added:             4.0500e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              1.7264e-01 
-XStrontianite:           8.2736e-01 
-XCa:                     9.0898e-01 
-XSr:                     9.1023e-02 
+XAragonite:              1.7475e-01 
+XStrontianite:           8.2525e-01 
+XCa:                     9.0147e-01 
+XSr:                     9.8526e-02 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -5620,10 +5620,10 @@ Simulation number:                4
 Reaction step number:           406 
 SrCO3 added:             4.0600e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              1.7217e-01 
-XStrontianite:           8.2783e-01 
-XCa:                     9.0898e-01 
-XSr:                     9.1023e-02 
+XAragonite:              1.7427e-01 
+XStrontianite:           8.2573e-01 
+XCa:                     9.0147e-01 
+XSr:                     9.8526e-02 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -5633,10 +5633,10 @@ Simulation number:                4
 Reaction step number:           407 
 SrCO3 added:             4.0700e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              1.7171e-01 
-XStrontianite:           8.2829e-01 
-XCa:                     9.0898e-01 
-XSr:                     9.1023e-02 
+XAragonite:              1.7380e-01 
+XStrontianite:           8.2620e-01 
+XCa:                     9.0147e-01 
+XSr:                     9.8526e-02 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -5646,10 +5646,10 @@ Simulation number:                4
 Reaction step number:           408 
 SrCO3 added:             4.0800e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              1.7125e-01 
-XStrontianite:           8.2875e-01 
-XCa:                     9.0898e-01 
-XSr:                     9.1023e-02 
+XAragonite:              1.7333e-01 
+XStrontianite:           8.2667e-01 
+XCa:                     9.0147e-01 
+XSr:                     9.8526e-02 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -5659,10 +5659,10 @@ Simulation number:                4
 Reaction step number:           409 
 SrCO3 added:             4.0900e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              1.7079e-01 
-XStrontianite:           8.2921e-01 
-XCa:                     9.0898e-01 
-XSr:                     9.1023e-02 
+XAragonite:              1.7287e-01 
+XStrontianite:           8.2713e-01 
+XCa:                     9.0147e-01 
+XSr:                     9.8526e-02 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -5672,10 +5672,10 @@ Simulation number:                4
 Reaction step number:           410 
 SrCO3 added:             4.1000e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              1.7034e-01 
-XStrontianite:           8.2966e-01 
-XCa:                     9.0898e-01 
-XSr:                     9.1023e-02 
+XAragonite:              1.7240e-01 
+XStrontianite:           8.2760e-01 
+XCa:                     9.0147e-01 
+XSr:                     9.8526e-02 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -5685,10 +5685,10 @@ Simulation number:                4
 Reaction step number:           411 
 SrCO3 added:             4.1100e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              1.6988e-01 
-XStrontianite:           8.3012e-01 
-XCa:                     9.0898e-01 
-XSr:                     9.1023e-02 
+XAragonite:              1.7194e-01 
+XStrontianite:           8.2806e-01 
+XCa:                     9.0147e-01 
+XSr:                     9.8526e-02 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -5698,10 +5698,10 @@ Simulation number:                4
 Reaction step number:           412 
 SrCO3 added:             4.1200e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              1.6943e-01 
-XStrontianite:           8.3057e-01 
-XCa:                     9.0898e-01 
-XSr:                     9.1023e-02 
+XAragonite:              1.7148e-01 
+XStrontianite:           8.2852e-01 
+XCa:                     9.0147e-01 
+XSr:                     9.8526e-02 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -5711,10 +5711,10 @@ Simulation number:                4
 Reaction step number:           413 
 SrCO3 added:             4.1300e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              1.6898e-01 
-XStrontianite:           8.3102e-01 
-XCa:                     9.0898e-01 
-XSr:                     9.1023e-02 
+XAragonite:              1.7103e-01 
+XStrontianite:           8.2897e-01 
+XCa:                     9.0147e-01 
+XSr:                     9.8526e-02 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -5724,10 +5724,10 @@ Simulation number:                4
 Reaction step number:           414 
 SrCO3 added:             4.1400e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              1.6854e-01 
-XStrontianite:           8.3146e-01 
-XCa:                     9.0898e-01 
-XSr:                     9.1023e-02 
+XAragonite:              1.7057e-01 
+XStrontianite:           8.2943e-01 
+XCa:                     9.0147e-01 
+XSr:                     9.8526e-02 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -5737,10 +5737,10 @@ Simulation number:                4
 Reaction step number:           415 
 SrCO3 added:             4.1500e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              1.6809e-01 
-XStrontianite:           8.3191e-01 
-XCa:                     9.0898e-01 
-XSr:                     9.1023e-02 
+XAragonite:              1.7012e-01 
+XStrontianite:           8.2988e-01 
+XCa:                     9.0147e-01 
+XSr:                     9.8526e-02 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -5750,10 +5750,10 @@ Simulation number:                4
 Reaction step number:           416 
 SrCO3 added:             4.1600e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              1.6765e-01 
-XStrontianite:           8.3235e-01 
-XCa:                     9.0898e-01 
-XSr:                     9.1023e-02 
+XAragonite:              1.6967e-01 
+XStrontianite:           8.3033e-01 
+XCa:                     9.0147e-01 
+XSr:                     9.8526e-02 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -5763,10 +5763,10 @@ Simulation number:                4
 Reaction step number:           417 
 SrCO3 added:             4.1700e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              1.6721e-01 
-XStrontianite:           8.3279e-01 
-XCa:                     9.0898e-01 
-XSr:                     9.1023e-02 
+XAragonite:              1.6923e-01 
+XStrontianite:           8.3077e-01 
+XCa:                     9.0147e-01 
+XSr:                     9.8526e-02 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -5776,10 +5776,10 @@ Simulation number:                4
 Reaction step number:           418 
 SrCO3 added:             4.1800e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              1.6678e-01 
-XStrontianite:           8.3322e-01 
-XCa:                     9.0898e-01 
-XSr:                     9.1023e-02 
+XAragonite:              1.6878e-01 
+XStrontianite:           8.3122e-01 
+XCa:                     9.0147e-01 
+XSr:                     9.8526e-02 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -5789,10 +5789,10 @@ Simulation number:                4
 Reaction step number:           419 
 SrCO3 added:             4.1900e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              1.6634e-01 
-XStrontianite:           8.3366e-01 
-XCa:                     9.0898e-01 
-XSr:                     9.1023e-02 
+XAragonite:              1.6834e-01 
+XStrontianite:           8.3166e-01 
+XCa:                     9.0147e-01 
+XSr:                     9.8526e-02 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -5802,10 +5802,10 @@ Simulation number:                4
 Reaction step number:           420 
 SrCO3 added:             4.2000e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              1.6591e-01 
-XStrontianite:           8.3409e-01 
-XCa:                     9.0898e-01 
-XSr:                     9.1023e-02 
+XAragonite:              1.6790e-01 
+XStrontianite:           8.3210e-01 
+XCa:                     9.0147e-01 
+XSr:                     9.8526e-02 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -5815,10 +5815,10 @@ Simulation number:                4
 Reaction step number:           421 
 SrCO3 added:             4.2100e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              1.6548e-01 
-XStrontianite:           8.3452e-01 
-XCa:                     9.0898e-01 
-XSr:                     9.1023e-02 
+XAragonite:              1.6746e-01 
+XStrontianite:           8.3254e-01 
+XCa:                     9.0147e-01 
+XSr:                     9.8526e-02 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -5828,10 +5828,10 @@ Simulation number:                4
 Reaction step number:           422 
 SrCO3 added:             4.2200e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              1.6505e-01 
-XStrontianite:           8.3495e-01 
-XCa:                     9.0898e-01 
-XSr:                     9.1023e-02 
+XAragonite:              1.6703e-01 
+XStrontianite:           8.3297e-01 
+XCa:                     9.0147e-01 
+XSr:                     9.8526e-02 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -5841,10 +5841,10 @@ Simulation number:                4
 Reaction step number:           423 
 SrCO3 added:             4.2300e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              1.6463e-01 
-XStrontianite:           8.3537e-01 
-XCa:                     9.0898e-01 
-XSr:                     9.1023e-02 
+XAragonite:              1.6659e-01 
+XStrontianite:           8.3341e-01 
+XCa:                     9.0147e-01 
+XSr:                     9.8526e-02 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -5854,10 +5854,10 @@ Simulation number:                4
 Reaction step number:           424 
 SrCO3 added:             4.2400e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              1.6421e-01 
-XStrontianite:           8.3579e-01 
-XCa:                     9.0898e-01 
-XSr:                     9.1023e-02 
+XAragonite:              1.6616e-01 
+XStrontianite:           8.3384e-01 
+XCa:                     9.0147e-01 
+XSr:                     9.8526e-02 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -5867,10 +5867,10 @@ Simulation number:                4
 Reaction step number:           425 
 SrCO3 added:             4.2500e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              1.6378e-01 
-XStrontianite:           8.3622e-01 
-XCa:                     9.0898e-01 
-XSr:                     9.1023e-02 
+XAragonite:              1.6573e-01 
+XStrontianite:           8.3427e-01 
+XCa:                     9.0147e-01 
+XSr:                     9.8526e-02 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -5880,10 +5880,10 @@ Simulation number:                4
 Reaction step number:           426 
 SrCO3 added:             4.2600e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              1.6337e-01 
-XStrontianite:           8.3663e-01 
-XCa:                     9.0898e-01 
-XSr:                     9.1023e-02 
+XAragonite:              1.6531e-01 
+XStrontianite:           8.3469e-01 
+XCa:                     9.0147e-01 
+XSr:                     9.8526e-02 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -5893,10 +5893,10 @@ Simulation number:                4
 Reaction step number:           427 
 SrCO3 added:             4.2700e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              1.6295e-01 
-XStrontianite:           8.3705e-01 
-XCa:                     9.0898e-01 
-XSr:                     9.1023e-02 
+XAragonite:              1.6488e-01 
+XStrontianite:           8.3512e-01 
+XCa:                     9.0147e-01 
+XSr:                     9.8526e-02 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -5906,10 +5906,10 @@ Simulation number:                4
 Reaction step number:           428 
 SrCO3 added:             4.2800e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              1.6253e-01 
-XStrontianite:           8.3747e-01 
-XCa:                     9.0898e-01 
-XSr:                     9.1023e-02 
+XAragonite:              1.6446e-01 
+XStrontianite:           8.3554e-01 
+XCa:                     9.0147e-01 
+XSr:                     9.8526e-02 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -5919,10 +5919,10 @@ Simulation number:                4
 Reaction step number:           429 
 SrCO3 added:             4.2900e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              1.6212e-01 
-XStrontianite:           8.3788e-01 
-XCa:                     9.0898e-01 
-XSr:                     9.1023e-02 
+XAragonite:              1.6404e-01 
+XStrontianite:           8.3596e-01 
+XCa:                     9.0147e-01 
+XSr:                     9.8526e-02 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -5932,10 +5932,10 @@ Simulation number:                4
 Reaction step number:           430 
 SrCO3 added:             4.3000e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              1.6171e-01 
-XStrontianite:           8.3829e-01 
-XCa:                     9.0898e-01 
-XSr:                     9.1023e-02 
+XAragonite:              1.6362e-01 
+XStrontianite:           8.3638e-01 
+XCa:                     9.0147e-01 
+XSr:                     9.8526e-02 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -5945,10 +5945,10 @@ Simulation number:                4
 Reaction step number:           431 
 SrCO3 added:             4.3100e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              1.6130e-01 
-XStrontianite:           8.3870e-01 
-XCa:                     9.0898e-01 
-XSr:                     9.1023e-02 
+XAragonite:              1.6321e-01 
+XStrontianite:           8.3679e-01 
+XCa:                     9.0147e-01 
+XSr:                     9.8526e-02 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -5958,10 +5958,10 @@ Simulation number:                4
 Reaction step number:           432 
 SrCO3 added:             4.3200e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              1.6090e-01 
-XStrontianite:           8.3910e-01 
-XCa:                     9.0898e-01 
-XSr:                     9.1023e-02 
+XAragonite:              1.6280e-01 
+XStrontianite:           8.3720e-01 
+XCa:                     9.0147e-01 
+XSr:                     9.8526e-02 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -5971,10 +5971,10 @@ Simulation number:                4
 Reaction step number:           433 
 SrCO3 added:             4.3300e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              1.6049e-01 
-XStrontianite:           8.3951e-01 
-XCa:                     9.0898e-01 
-XSr:                     9.1023e-02 
+XAragonite:              1.6238e-01 
+XStrontianite:           8.3762e-01 
+XCa:                     9.0147e-01 
+XSr:                     9.8526e-02 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -5984,10 +5984,10 @@ Simulation number:                4
 Reaction step number:           434 
 SrCO3 added:             4.3400e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              1.6009e-01 
-XStrontianite:           8.3991e-01 
-XCa:                     9.0898e-01 
-XSr:                     9.1023e-02 
+XAragonite:              1.6198e-01 
+XStrontianite:           8.3802e-01 
+XCa:                     9.0147e-01 
+XSr:                     9.8526e-02 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -5997,10 +5997,10 @@ Simulation number:                4
 Reaction step number:           435 
 SrCO3 added:             4.3500e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              1.5969e-01 
-XStrontianite:           8.4031e-01 
-XCa:                     9.0898e-01 
-XSr:                     9.1023e-02 
+XAragonite:              1.6157e-01 
+XStrontianite:           8.3843e-01 
+XCa:                     9.0147e-01 
+XSr:                     9.8526e-02 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -6010,10 +6010,10 @@ Simulation number:                4
 Reaction step number:           436 
 SrCO3 added:             4.3600e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              1.5929e-01 
-XStrontianite:           8.4071e-01 
-XCa:                     9.0898e-01 
-XSr:                     9.1023e-02 
+XAragonite:              1.6116e-01 
+XStrontianite:           8.3884e-01 
+XCa:                     9.0147e-01 
+XSr:                     9.8526e-02 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -6023,10 +6023,10 @@ Simulation number:                4
 Reaction step number:           437 
 SrCO3 added:             4.3700e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              1.5890e-01 
-XStrontianite:           8.4110e-01 
-XCa:                     9.0898e-01 
-XSr:                     9.1023e-02 
+XAragonite:              1.6076e-01 
+XStrontianite:           8.3924e-01 
+XCa:                     9.0147e-01 
+XSr:                     9.8526e-02 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -6036,10 +6036,10 @@ Simulation number:                4
 Reaction step number:           438 
 SrCO3 added:             4.3800e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              1.5850e-01 
-XStrontianite:           8.4150e-01 
-XCa:                     9.0898e-01 
-XSr:                     9.1023e-02 
+XAragonite:              1.6036e-01 
+XStrontianite:           8.3964e-01 
+XCa:                     9.0147e-01 
+XSr:                     9.8526e-02 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -6049,10 +6049,10 @@ Simulation number:                4
 Reaction step number:           439 
 SrCO3 added:             4.3900e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              1.5811e-01 
-XStrontianite:           8.4189e-01 
-XCa:                     9.0898e-01 
-XSr:                     9.1023e-02 
+XAragonite:              1.5996e-01 
+XStrontianite:           8.4004e-01 
+XCa:                     9.0147e-01 
+XSr:                     9.8526e-02 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -6062,10 +6062,10 @@ Simulation number:                4
 Reaction step number:           440 
 SrCO3 added:             4.4000e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              1.5772e-01 
-XStrontianite:           8.4228e-01 
-XCa:                     9.0898e-01 
-XSr:                     9.1023e-02 
+XAragonite:              1.5956e-01 
+XStrontianite:           8.4044e-01 
+XCa:                     9.0147e-01 
+XSr:                     9.8526e-02 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -6075,10 +6075,10 @@ Simulation number:                4
 Reaction step number:           441 
 SrCO3 added:             4.4100e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              1.5733e-01 
-XStrontianite:           8.4267e-01 
-XCa:                     9.0898e-01 
-XSr:                     9.1023e-02 
+XAragonite:              1.5917e-01 
+XStrontianite:           8.4083e-01 
+XCa:                     9.0147e-01 
+XSr:                     9.8526e-02 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -6088,10 +6088,10 @@ Simulation number:                4
 Reaction step number:           442 
 SrCO3 added:             4.4200e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              1.5694e-01 
-XStrontianite:           8.4306e-01 
-XCa:                     9.0898e-01 
-XSr:                     9.1023e-02 
+XAragonite:              1.5877e-01 
+XStrontianite:           8.4123e-01 
+XCa:                     9.0147e-01 
+XSr:                     9.8526e-02 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -6101,10 +6101,10 @@ Simulation number:                4
 Reaction step number:           443 
 SrCO3 added:             4.4300e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              1.5656e-01 
-XStrontianite:           8.4344e-01 
-XCa:                     9.0898e-01 
-XSr:                     9.1023e-02 
+XAragonite:              1.5838e-01 
+XStrontianite:           8.4162e-01 
+XCa:                     9.0147e-01 
+XSr:                     9.8526e-02 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -6114,10 +6114,10 @@ Simulation number:                4
 Reaction step number:           444 
 SrCO3 added:             4.4400e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              1.5618e-01 
-XStrontianite:           8.4382e-01 
-XCa:                     9.0898e-01 
-XSr:                     9.1023e-02 
+XAragonite:              1.5799e-01 
+XStrontianite:           8.4201e-01 
+XCa:                     9.0147e-01 
+XSr:                     9.8526e-02 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -6127,10 +6127,10 @@ Simulation number:                4
 Reaction step number:           445 
 SrCO3 added:             4.4500e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              1.5579e-01 
-XStrontianite:           8.4421e-01 
-XCa:                     9.0898e-01 
-XSr:                     9.1023e-02 
+XAragonite:              1.5761e-01 
+XStrontianite:           8.4239e-01 
+XCa:                     9.0147e-01 
+XSr:                     9.8526e-02 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -6140,10 +6140,10 @@ Simulation number:                4
 Reaction step number:           446 
 SrCO3 added:             4.4600e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              1.5542e-01 
-XStrontianite:           8.4458e-01 
-XCa:                     9.0898e-01 
-XSr:                     9.1023e-02 
+XAragonite:              1.5722e-01 
+XStrontianite:           8.4278e-01 
+XCa:                     9.0147e-01 
+XSr:                     9.8526e-02 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -6153,10 +6153,10 @@ Simulation number:                4
 Reaction step number:           447 
 SrCO3 added:             4.4700e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              1.5504e-01 
-XStrontianite:           8.4496e-01 
-XCa:                     9.0898e-01 
-XSr:                     9.1023e-02 
+XAragonite:              1.5684e-01 
+XStrontianite:           8.4316e-01 
+XCa:                     9.0147e-01 
+XSr:                     9.8526e-02 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -6166,10 +6166,10 @@ Simulation number:                4
 Reaction step number:           448 
 SrCO3 added:             4.4800e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              1.5466e-01 
-XStrontianite:           8.4534e-01 
-XCa:                     9.0898e-01 
-XSr:                     9.1023e-02 
+XAragonite:              1.5645e-01 
+XStrontianite:           8.4355e-01 
+XCa:                     9.0147e-01 
+XSr:                     9.8526e-02 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -6179,10 +6179,10 @@ Simulation number:                4
 Reaction step number:           449 
 SrCO3 added:             4.4900e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              1.5429e-01 
-XStrontianite:           8.4571e-01 
-XCa:                     9.0898e-01 
-XSr:                     9.1023e-02 
+XAragonite:              1.5607e-01 
+XStrontianite:           8.4393e-01 
+XCa:                     9.0147e-01 
+XSr:                     9.8526e-02 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -6192,10 +6192,10 @@ Simulation number:                4
 Reaction step number:           450 
 SrCO3 added:             4.5000e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              1.5392e-01 
-XStrontianite:           8.4608e-01 
-XCa:                     9.0898e-01 
-XSr:                     9.1023e-02 
+XAragonite:              1.5570e-01 
+XStrontianite:           8.4430e-01 
+XCa:                     9.0147e-01 
+XSr:                     9.8526e-02 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -6205,10 +6205,10 @@ Simulation number:                4
 Reaction step number:           451 
 SrCO3 added:             4.5100e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              1.5355e-01 
-XStrontianite:           8.4645e-01 
-XCa:                     9.0898e-01 
-XSr:                     9.1023e-02 
+XAragonite:              1.5532e-01 
+XStrontianite:           8.4468e-01 
+XCa:                     9.0147e-01 
+XSr:                     9.8526e-02 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -6218,10 +6218,10 @@ Simulation number:                4
 Reaction step number:           452 
 SrCO3 added:             4.5200e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              1.5318e-01 
-XStrontianite:           8.4682e-01 
-XCa:                     9.0898e-01 
-XSr:                     9.1023e-02 
+XAragonite:              1.5495e-01 
+XStrontianite:           8.4505e-01 
+XCa:                     9.0147e-01 
+XSr:                     9.8526e-02 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -6231,10 +6231,10 @@ Simulation number:                4
 Reaction step number:           453 
 SrCO3 added:             4.5300e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              1.5281e-01 
-XStrontianite:           8.4719e-01 
-XCa:                     9.0898e-01 
-XSr:                     9.1023e-02 
+XAragonite:              1.5457e-01 
+XStrontianite:           8.4543e-01 
+XCa:                     9.0147e-01 
+XSr:                     9.8526e-02 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -6244,10 +6244,10 @@ Simulation number:                4
 Reaction step number:           454 
 SrCO3 added:             4.5400e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              1.5245e-01 
-XStrontianite:           8.4755e-01 
-XCa:                     9.0898e-01 
-XSr:                     9.1023e-02 
+XAragonite:              1.5420e-01 
+XStrontianite:           8.4580e-01 
+XCa:                     9.0147e-01 
+XSr:                     9.8526e-02 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -6257,10 +6257,10 @@ Simulation number:                4
 Reaction step number:           455 
 SrCO3 added:             4.5500e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              1.5209e-01 
-XStrontianite:           8.4791e-01 
-XCa:                     9.0898e-01 
-XSr:                     9.1023e-02 
+XAragonite:              1.5383e-01 
+XStrontianite:           8.4617e-01 
+XCa:                     9.0147e-01 
+XSr:                     9.8526e-02 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -6270,10 +6270,10 @@ Simulation number:                4
 Reaction step number:           456 
 SrCO3 added:             4.5600e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              1.5172e-01 
-XStrontianite:           8.4828e-01 
-XCa:                     9.0898e-01 
-XSr:                     9.1023e-02 
+XAragonite:              1.5347e-01 
+XStrontianite:           8.4653e-01 
+XCa:                     9.0147e-01 
+XSr:                     9.8526e-02 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -6283,10 +6283,10 @@ Simulation number:                4
 Reaction step number:           457 
 SrCO3 added:             4.5700e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              1.5136e-01 
-XStrontianite:           8.4864e-01 
-XCa:                     9.0898e-01 
-XSr:                     9.1023e-02 
+XAragonite:              1.5310e-01 
+XStrontianite:           8.4690e-01 
+XCa:                     9.0147e-01 
+XSr:                     9.8526e-02 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -6296,10 +6296,10 @@ Simulation number:                4
 Reaction step number:           458 
 SrCO3 added:             4.5800e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              1.5101e-01 
-XStrontianite:           8.4899e-01 
-XCa:                     9.0898e-01 
-XSr:                     9.1023e-02 
+XAragonite:              1.5274e-01 
+XStrontianite:           8.4726e-01 
+XCa:                     9.0147e-01 
+XSr:                     9.8526e-02 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -6309,10 +6309,10 @@ Simulation number:                4
 Reaction step number:           459 
 SrCO3 added:             4.5900e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              1.5065e-01 
-XStrontianite:           8.4935e-01 
-XCa:                     9.0898e-01 
-XSr:                     9.1023e-02 
+XAragonite:              1.5237e-01 
+XStrontianite:           8.4763e-01 
+XCa:                     9.0147e-01 
+XSr:                     9.8526e-02 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -6322,10 +6322,10 @@ Simulation number:                4
 Reaction step number:           460 
 SrCO3 added:             4.6000e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              1.5030e-01 
-XStrontianite:           8.4970e-01 
-XCa:                     9.0898e-01 
-XSr:                     9.1023e-02 
+XAragonite:              1.5201e-01 
+XStrontianite:           8.4799e-01 
+XCa:                     9.0147e-01 
+XSr:                     9.8526e-02 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -6335,10 +6335,10 @@ Simulation number:                4
 Reaction step number:           461 
 SrCO3 added:             4.6100e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              1.4994e-01 
-XStrontianite:           8.5006e-01 
-XCa:                     9.0898e-01 
-XSr:                     9.1023e-02 
+XAragonite:              1.5166e-01 
+XStrontianite:           8.4834e-01 
+XCa:                     9.0147e-01 
+XSr:                     9.8526e-02 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -6348,10 +6348,10 @@ Simulation number:                4
 Reaction step number:           462 
 SrCO3 added:             4.6200e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              1.4959e-01 
-XStrontianite:           8.5041e-01 
-XCa:                     9.0898e-01 
-XSr:                     9.1023e-02 
+XAragonite:              1.5130e-01 
+XStrontianite:           8.4870e-01 
+XCa:                     9.0147e-01 
+XSr:                     9.8526e-02 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -6361,10 +6361,10 @@ Simulation number:                4
 Reaction step number:           463 
 SrCO3 added:             4.6300e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              1.4924e-01 
-XStrontianite:           8.5076e-01 
-XCa:                     9.0898e-01 
-XSr:                     9.1023e-02 
+XAragonite:              1.5094e-01 
+XStrontianite:           8.4906e-01 
+XCa:                     9.0147e-01 
+XSr:                     9.8526e-02 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -6374,10 +6374,10 @@ Simulation number:                4
 Reaction step number:           464 
 SrCO3 added:             4.6400e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              1.4889e-01 
-XStrontianite:           8.5111e-01 
-XCa:                     9.0898e-01 
-XSr:                     9.1023e-02 
+XAragonite:              1.5059e-01 
+XStrontianite:           8.4941e-01 
+XCa:                     9.0147e-01 
+XSr:                     9.8526e-02 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -6387,10 +6387,10 @@ Simulation number:                4
 Reaction step number:           465 
 SrCO3 added:             4.6500e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              1.4855e-01 
-XStrontianite:           8.5145e-01 
-XCa:                     9.0898e-01 
-XSr:                     9.1023e-02 
+XAragonite:              1.5024e-01 
+XStrontianite:           8.4976e-01 
+XCa:                     9.0147e-01 
+XSr:                     9.8526e-02 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -6400,10 +6400,10 @@ Simulation number:                4
 Reaction step number:           466 
 SrCO3 added:             4.6600e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              1.4820e-01 
-XStrontianite:           8.5180e-01 
-XCa:                     9.0898e-01 
-XSr:                     9.1023e-02 
+XAragonite:              1.4989e-01 
+XStrontianite:           8.5011e-01 
+XCa:                     9.0147e-01 
+XSr:                     9.8526e-02 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -6413,10 +6413,10 @@ Simulation number:                4
 Reaction step number:           467 
 SrCO3 added:             4.6700e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              1.4786e-01 
-XStrontianite:           8.5214e-01 
-XCa:                     9.0898e-01 
-XSr:                     9.1023e-02 
+XAragonite:              1.4954e-01 
+XStrontianite:           8.5046e-01 
+XCa:                     9.0147e-01 
+XSr:                     9.8526e-02 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -6426,10 +6426,10 @@ Simulation number:                4
 Reaction step number:           468 
 SrCO3 added:             4.6800e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              1.4752e-01 
-XStrontianite:           8.5248e-01 
-XCa:                     9.0898e-01 
-XSr:                     9.1023e-02 
+XAragonite:              1.4919e-01 
+XStrontianite:           8.5081e-01 
+XCa:                     9.0147e-01 
+XSr:                     9.8526e-02 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -6439,10 +6439,10 @@ Simulation number:                4
 Reaction step number:           469 
 SrCO3 added:             4.6900e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              1.4718e-01 
-XStrontianite:           8.5282e-01 
-XCa:                     9.0898e-01 
-XSr:                     9.1023e-02 
+XAragonite:              1.4885e-01 
+XStrontianite:           8.5115e-01 
+XCa:                     9.0147e-01 
+XSr:                     9.8526e-02 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -6452,10 +6452,10 @@ Simulation number:                4
 Reaction step number:           470 
 SrCO3 added:             4.7000e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              1.4684e-01 
-XStrontianite:           8.5316e-01 
-XCa:                     9.0898e-01 
-XSr:                     9.1023e-02 
+XAragonite:              1.4850e-01 
+XStrontianite:           8.5150e-01 
+XCa:                     9.0147e-01 
+XSr:                     9.8526e-02 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -6465,10 +6465,10 @@ Simulation number:                4
 Reaction step number:           471 
 SrCO3 added:             4.7100e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              1.4650e-01 
-XStrontianite:           8.5350e-01 
-XCa:                     9.0898e-01 
-XSr:                     9.1023e-02 
+XAragonite:              1.4816e-01 
+XStrontianite:           8.5184e-01 
+XCa:                     9.0147e-01 
+XSr:                     9.8526e-02 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -6478,10 +6478,10 @@ Simulation number:                4
 Reaction step number:           472 
 SrCO3 added:             4.7200e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              1.4617e-01 
-XStrontianite:           8.5383e-01 
-XCa:                     9.0898e-01 
-XSr:                     9.1023e-02 
+XAragonite:              1.4782e-01 
+XStrontianite:           8.5218e-01 
+XCa:                     9.0147e-01 
+XSr:                     9.8526e-02 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -6491,10 +6491,10 @@ Simulation number:                4
 Reaction step number:           473 
 SrCO3 added:             4.7300e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              1.4584e-01 
-XStrontianite:           8.5416e-01 
-XCa:                     9.0898e-01 
-XSr:                     9.1023e-02 
+XAragonite:              1.4748e-01 
+XStrontianite:           8.5252e-01 
+XCa:                     9.0147e-01 
+XSr:                     9.8526e-02 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -6504,10 +6504,10 @@ Simulation number:                4
 Reaction step number:           474 
 SrCO3 added:             4.7400e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              1.4550e-01 
-XStrontianite:           8.5450e-01 
-XCa:                     9.0898e-01 
-XSr:                     9.1023e-02 
+XAragonite:              1.4714e-01 
+XStrontianite:           8.5286e-01 
+XCa:                     9.0147e-01 
+XSr:                     9.8526e-02 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -6517,10 +6517,10 @@ Simulation number:                4
 Reaction step number:           475 
 SrCO3 added:             4.7500e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              1.4517e-01 
-XStrontianite:           8.5483e-01 
-XCa:                     9.0898e-01 
-XSr:                     9.1023e-02 
+XAragonite:              1.4681e-01 
+XStrontianite:           8.5319e-01 
+XCa:                     9.0147e-01 
+XSr:                     9.8526e-02 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -6530,10 +6530,10 @@ Simulation number:                4
 Reaction step number:           476 
 SrCO3 added:             4.7600e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              1.4484e-01 
-XStrontianite:           8.5516e-01 
-XCa:                     9.0898e-01 
-XSr:                     9.1023e-02 
+XAragonite:              1.4647e-01 
+XStrontianite:           8.5353e-01 
+XCa:                     9.0147e-01 
+XSr:                     9.8526e-02 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -6543,10 +6543,10 @@ Simulation number:                4
 Reaction step number:           477 
 SrCO3 added:             4.7700e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              1.4452e-01 
-XStrontianite:           8.5548e-01 
-XCa:                     9.0898e-01 
-XSr:                     9.1023e-02 
+XAragonite:              1.4614e-01 
+XStrontianite:           8.5386e-01 
+XCa:                     9.0147e-01 
+XSr:                     9.8526e-02 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -6556,10 +6556,10 @@ Simulation number:                4
 Reaction step number:           478 
 SrCO3 added:             4.7800e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              1.4419e-01 
-XStrontianite:           8.5581e-01 
-XCa:                     9.0898e-01 
-XSr:                     9.1023e-02 
+XAragonite:              1.4581e-01 
+XStrontianite:           8.5419e-01 
+XCa:                     9.0147e-01 
+XSr:                     9.8526e-02 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -6569,10 +6569,10 @@ Simulation number:                4
 Reaction step number:           479 
 SrCO3 added:             4.7900e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              1.4386e-01 
-XStrontianite:           8.5614e-01 
-XCa:                     9.0898e-01 
-XSr:                     9.1023e-02 
+XAragonite:              1.4548e-01 
+XStrontianite:           8.5452e-01 
+XCa:                     9.0147e-01 
+XSr:                     9.8526e-02 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -6582,10 +6582,10 @@ Simulation number:                4
 Reaction step number:           480 
 SrCO3 added:             4.8000e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              1.4354e-01 
-XStrontianite:           8.5646e-01 
-XCa:                     9.0898e-01 
-XSr:                     9.1023e-02 
+XAragonite:              1.4515e-01 
+XStrontianite:           8.5485e-01 
+XCa:                     9.0147e-01 
+XSr:                     9.8526e-02 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -6595,10 +6595,10 @@ Simulation number:                4
 Reaction step number:           481 
 SrCO3 added:             4.8100e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              1.4322e-01 
-XStrontianite:           8.5678e-01 
-XCa:                     9.0898e-01 
-XSr:                     9.1023e-02 
+XAragonite:              1.4482e-01 
+XStrontianite:           8.5518e-01 
+XCa:                     9.0147e-01 
+XSr:                     9.8526e-02 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -6608,10 +6608,10 @@ Simulation number:                4
 Reaction step number:           482 
 SrCO3 added:             4.8200e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              1.4290e-01 
-XStrontianite:           8.5710e-01 
-XCa:                     9.0898e-01 
-XSr:                     9.1023e-02 
+XAragonite:              1.4450e-01 
+XStrontianite:           8.5550e-01 
+XCa:                     9.0147e-01 
+XSr:                     9.8526e-02 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -6621,10 +6621,10 @@ Simulation number:                4
 Reaction step number:           483 
 SrCO3 added:             4.8300e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              1.4258e-01 
-XStrontianite:           8.5742e-01 
-XCa:                     9.0898e-01 
-XSr:                     9.1023e-02 
+XAragonite:              1.4417e-01 
+XStrontianite:           8.5583e-01 
+XCa:                     9.0147e-01 
+XSr:                     9.8526e-02 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -6634,10 +6634,10 @@ Simulation number:                4
 Reaction step number:           484 
 SrCO3 added:             4.8400e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              1.4226e-01 
-XStrontianite:           8.5774e-01 
-XCa:                     9.0898e-01 
-XSr:                     9.1023e-02 
+XAragonite:              1.4385e-01 
+XStrontianite:           8.5615e-01 
+XCa:                     9.0147e-01 
+XSr:                     9.8526e-02 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -6647,10 +6647,10 @@ Simulation number:                4
 Reaction step number:           485 
 SrCO3 added:             4.8500e-03 
 Log Sigma pi:           -8.2974e+00 
-XAragonite:              1.4211e-01 
-XStrontianite:           8.5789e-01 
-XCa:                     9.0896e-01 
-XSr:                     9.1042e-02 
+XAragonite:              1.4353e-01 
+XStrontianite:           8.5647e-01 
+XCa:                     9.0147e-01 
+XSr:                     9.8526e-02 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -6659,11 +6659,11 @@ Misc 2:                  8.5786e-01
 Simulation number:                4 
 Reaction step number:           486 
 SrCO3 added:             4.8600e-03 
-Log Sigma pi:           -8.2976e+00 
-XAragonite:              1.4207e-01 
-XStrontianite:           8.5793e-01 
-XCa:                     9.0893e-01 
-XSr:                     9.1074e-02 
+Log Sigma pi:           -8.2974e+00 
+XAragonite:              1.4321e-01 
+XStrontianite:           8.5679e-01 
+XCa:                     9.0147e-01 
+XSr:                     9.8526e-02 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -6672,11 +6672,11 @@ Misc 2:                  8.5786e-01
 Simulation number:                4 
 Reaction step number:           487 
 SrCO3 added:             4.8700e-03 
-Log Sigma pi:           -8.2977e+00 
-XAragonite:              1.4203e-01 
-XStrontianite:           8.5797e-01 
-XCa:                     9.0889e-01 
-XSr:                     9.1106e-02 
+Log Sigma pi:           -8.2974e+00 
+XAragonite:              1.4289e-01 
+XStrontianite:           8.5711e-01 
+XCa:                     9.0147e-01 
+XSr:                     9.8526e-02 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -6685,11 +6685,11 @@ Misc 2:                  8.5786e-01
 Simulation number:                4 
 Reaction step number:           488 
 SrCO3 added:             4.8800e-03 
-Log Sigma pi:           -8.2978e+00 
-XAragonite:              1.4198e-01 
-XStrontianite:           8.5802e-01 
-XCa:                     9.0886e-01 
-XSr:                     9.1138e-02 
+Log Sigma pi:           -8.2974e+00 
+XAragonite:              1.4257e-01 
+XStrontianite:           8.5743e-01 
+XCa:                     9.0147e-01 
+XSr:                     9.8526e-02 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -6698,11 +6698,11 @@ Misc 2:                  8.5786e-01
 Simulation number:                4 
 Reaction step number:           489 
 SrCO3 added:             4.8900e-03 
-Log Sigma pi:           -8.2980e+00 
-XAragonite:              1.4194e-01 
-XStrontianite:           8.5806e-01 
-XCa:                     9.0883e-01 
-XSr:                     9.1170e-02 
+Log Sigma pi:           -8.2974e+00 
+XAragonite:              1.4226e-01 
+XStrontianite:           8.5774e-01 
+XCa:                     9.0147e-01 
+XSr:                     9.8526e-02 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -6711,11 +6711,11 @@ Misc 2:                  8.5786e-01
 Simulation number:                4 
 Reaction step number:           490 
 SrCO3 added:             4.9000e-03 
-Log Sigma pi:           -8.2981e+00 
-XAragonite:              1.4190e-01 
-XStrontianite:           8.5810e-01 
-XCa:                     9.0880e-01 
-XSr:                     9.1202e-02 
+Log Sigma pi:           -8.2974e+00 
+XAragonite:              1.4211e-01 
+XStrontianite:           8.5789e-01 
+XCa:                     9.0145e-01 
+XSr:                     9.8548e-02 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -6724,11 +6724,11 @@ Misc 2:                  8.5786e-01
 Simulation number:                4 
 Reaction step number:           491 
 SrCO3 added:             4.9100e-03 
-Log Sigma pi:           -8.2982e+00 
-XAragonite:              1.4186e-01 
-XStrontianite:           8.5814e-01 
-XCa:                     9.0877e-01 
-XSr:                     9.1234e-02 
+Log Sigma pi:           -8.2976e+00 
+XAragonite:              1.4206e-01 
+XStrontianite:           8.5794e-01 
+XCa:                     9.0142e-01 
+XSr:                     9.8584e-02 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -6737,11 +6737,11 @@ Misc 2:                  8.5786e-01
 Simulation number:                4 
 Reaction step number:           492 
 SrCO3 added:             4.9200e-03 
-Log Sigma pi:           -8.2983e+00 
-XAragonite:              1.4181e-01 
-XStrontianite:           8.5819e-01 
-XCa:                     9.0873e-01 
-XSr:                     9.1266e-02 
+Log Sigma pi:           -8.2977e+00 
+XAragonite:              1.4202e-01 
+XStrontianite:           8.5798e-01 
+XCa:                     9.0138e-01 
+XSr:                     9.8620e-02 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -6750,11 +6750,11 @@ Misc 2:                  8.5786e-01
 Simulation number:                4 
 Reaction step number:           493 
 SrCO3 added:             4.9300e-03 
-Log Sigma pi:           -8.2985e+00 
-XAragonite:              1.4177e-01 
-XStrontianite:           8.5823e-01 
-XCa:                     9.0870e-01 
-XSr:                     9.1298e-02 
+Log Sigma pi:           -8.2979e+00 
+XAragonite:              1.4197e-01 
+XStrontianite:           8.5803e-01 
+XCa:                     9.0134e-01 
+XSr:                     9.8656e-02 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -6763,11 +6763,11 @@ Misc 2:                  8.5786e-01
 Simulation number:                4 
 Reaction step number:           494 
 SrCO3 added:             4.9400e-03 
-Log Sigma pi:           -8.2986e+00 
-XAragonite:              1.4173e-01 
-XStrontianite:           8.5827e-01 
-XCa:                     9.0867e-01 
-XSr:                     9.1330e-02 
+Log Sigma pi:           -8.2980e+00 
+XAragonite:              1.4193e-01 
+XStrontianite:           8.5807e-01 
+XCa:                     9.0131e-01 
+XSr:                     9.8692e-02 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -6776,11 +6776,11 @@ Misc 2:                  8.5786e-01
 Simulation number:                4 
 Reaction step number:           495 
 SrCO3 added:             4.9500e-03 
-Log Sigma pi:           -8.2987e+00 
-XAragonite:              1.4169e-01 
-XStrontianite:           8.5831e-01 
-XCa:                     9.0864e-01 
-XSr:                     9.1362e-02 
+Log Sigma pi:           -8.2981e+00 
+XAragonite:              1.4188e-01 
+XStrontianite:           8.5812e-01 
+XCa:                     9.0127e-01 
+XSr:                     9.8728e-02 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -6789,11 +6789,11 @@ Misc 2:                  8.5786e-01
 Simulation number:                4 
 Reaction step number:           496 
 SrCO3 added:             4.9600e-03 
-Log Sigma pi:           -8.2989e+00 
-XAragonite:              1.4165e-01 
-XStrontianite:           8.5835e-01 
-XCa:                     9.0861e-01 
-XSr:                     9.1394e-02 
+Log Sigma pi:           -8.2983e+00 
+XAragonite:              1.4184e-01 
+XStrontianite:           8.5816e-01 
+XCa:                     9.0124e-01 
+XSr:                     9.8764e-02 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -6802,11 +6802,11 @@ Misc 2:                  8.5786e-01
 Simulation number:                4 
 Reaction step number:           497 
 SrCO3 added:             4.9700e-03 
-Log Sigma pi:           -8.2990e+00 
-XAragonite:              1.4160e-01 
-XStrontianite:           8.5840e-01 
-XCa:                     9.0857e-01 
-XSr:                     9.1426e-02 
+Log Sigma pi:           -8.2984e+00 
+XAragonite:              1.4179e-01 
+XStrontianite:           8.5821e-01 
+XCa:                     9.0120e-01 
+XSr:                     9.8800e-02 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -6815,11 +6815,11 @@ Misc 2:                  8.5786e-01
 Simulation number:                4 
 Reaction step number:           498 
 SrCO3 added:             4.9800e-03 
-Log Sigma pi:           -8.2991e+00 
-XAragonite:              1.4156e-01 
-XStrontianite:           8.5844e-01 
-XCa:                     9.0854e-01 
-XSr:                     9.1458e-02 
+Log Sigma pi:           -8.2985e+00 
+XAragonite:              1.4175e-01 
+XStrontianite:           8.5825e-01 
+XCa:                     9.0116e-01 
+XSr:                     9.8836e-02 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -6828,11 +6828,11 @@ Misc 2:                  8.5786e-01
 Simulation number:                4 
 Reaction step number:           499 
 SrCO3 added:             4.9900e-03 
-Log Sigma pi:           -8.2992e+00 
-XAragonite:              1.4152e-01 
-XStrontianite:           8.5848e-01 
-XCa:                     9.0851e-01 
-XSr:                     9.1490e-02 
+Log Sigma pi:           -8.2987e+00 
+XAragonite:              1.4170e-01 
+XStrontianite:           8.5830e-01 
+XCa:                     9.0113e-01 
+XSr:                     9.8872e-02 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -6841,11 +6841,11 @@ Misc 2:                  8.5786e-01
 Simulation number:                4 
 Reaction step number:           500 
 SrCO3 added:             5.0000e-03 
-Log Sigma pi:           -8.2994e+00 
-XAragonite:              1.4148e-01 
-XStrontianite:           8.5852e-01 
-XCa:                     9.0848e-01 
-XSr:                     9.1522e-02 
+Log Sigma pi:           -8.2988e+00 
+XAragonite:              1.4166e-01 
+XStrontianite:           8.5834e-01 
+XCa:                     9.0109e-01 
+XSr:                     9.8908e-02 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -6860,11 +6860,11 @@ Misc 2:                  8.5786e-01
 Simulation number:                5 
 Reaction step number:             1 
 SrCO3 added:             5.0000e-03 
-Log Sigma pi:           -8.2994e+00 
-XAragonite:              1.4148e-01 
-XStrontianite:           8.5852e-01 
-XCa:                     9.0848e-01 
-XSr:                     9.1522e-02 
+Log Sigma pi:           -8.2988e+00 
+XAragonite:              1.4166e-01 
+XStrontianite:           8.5834e-01 
+XCa:                     9.0109e-01 
+XSr:                     9.8908e-02 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -6873,11 +6873,11 @@ Misc 2:                  8.5786e-01
 Simulation number:                5 
 Reaction step number:             2 
 SrCO3 added:             1.0000e-02 
-Log Sigma pi:           -8.3561e+00 
-XAragonite:              1.2425e-01 
-XStrontianite:           8.7575e-01 
-XCa:                     8.9342e-01 
-XSr:                     1.0658e-01 
+Log Sigma pi:           -8.3590e+00 
+XAragonite:              1.2345e-01 
+XStrontianite:           8.7655e-01 
+XCa:                     8.8423e-01 
+XSr:                     1.1577e-01 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -6886,11 +6886,11 @@ Misc 2:                  8.5786e-01
 Simulation number:                5 
 Reaction step number:             3 
 SrCO3 added:             1.5000e-02 
-Log Sigma pi:           -8.4019e+00 
-XAragonite:              1.1192e-01 
-XStrontianite:           8.8808e-01 
-XCa:                     8.7973e-01 
-XSr:                     1.2027e-01 
+Log Sigma pi:           -8.4069e+00 
+XAragonite:              1.1064e-01 
+XStrontianite:           8.8936e-01 
+XCa:                     8.6904e-01 
+XSr:                     1.3096e-01 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -6899,22 +6899,9 @@ Misc 2:                  8.5786e-01
 Simulation number:                5 
 Reaction step number:             4 
 SrCO3 added:             2.0000e-02 
-Log Sigma pi:           -8.4405e+00 
-XAragonite:              1.0242e-01 
-XStrontianite:           8.9758e-01 
-XCa:                     8.6700e-01 
-XSr:                     1.3300e-01 
-Misc 1:                  4.8032e-03 
-Misc 2:                  8.5786e-01 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                5 
-Reaction step number:             5 
-SrCO3 added:             2.5000e-02 
-Log Sigma pi:           -8.4739e+00 
-XAragonite:              9.4788e-02 
-XStrontianite:           9.0521e-01 
+Log Sigma pi:           -8.4471e+00 
+XAragonite:              1.0088e-01 
+XStrontianite:           8.9912e-01 
 XCa:                     8.5501e-01 
 XSr:                     1.4499e-01 
 Misc 1:                  4.8032e-03 
@@ -6922,14 +6909,27 @@ Misc 2:                  8.5786e-01
 
 ----------------------------------User print-----------------------------------
 
+Simulation number:                5 
+Reaction step number:             5 
+SrCO3 added:             2.5000e-02 
+Log Sigma pi:           -8.4816e+00 
+XAragonite:              9.3095e-02 
+XStrontianite:           9.0690e-01 
+XCa:                     8.4188e-01 
+XSr:                     1.5812e-01 
+Misc 1:                  4.8032e-03 
+Misc 2:                  8.5786e-01 
+
+----------------------------------User print-----------------------------------
+
 Simulation number:                5 
 Reaction step number:             6 
 SrCO3 added:             3.0000e-02 
-Log Sigma pi:           -8.5033e+00 
-XAragonite:              8.8454e-02 
-XStrontianite:           9.1155e-01 
-XCa:                     8.4365e-01 
-XSr:                     1.5635e-01 
+Log Sigma pi:           -8.5119e+00 
+XAragonite:              8.6674e-02 
+XStrontianite:           9.1333e-01 
+XCa:                     8.2947e-01 
+XSr:                     1.7053e-01 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -6938,11 +6938,11 @@ Misc 2:                  8.5786e-01
 Simulation number:                5 
 Reaction step number:             7 
 SrCO3 added:             3.5000e-02 
-Log Sigma pi:           -8.5296e+00 
-XAragonite:              8.3084e-02 
-XStrontianite:           9.1692e-01 
-XCa:                     8.3281e-01 
-XSr:                     1.6719e-01 
+Log Sigma pi:           -8.5389e+00 
+XAragonite:              8.1255e-02 
+XStrontianite:           9.1874e-01 
+XCa:                     8.1770e-01 
+XSr:                     1.8230e-01 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -6951,11 +6951,11 @@ Misc 2:                  8.5786e-01
 Simulation number:                5 
 Reaction step number:             8 
 SrCO3 added:             4.0000e-02 
-Log Sigma pi:           -8.5534e+00 
-XAragonite:              7.8452e-02 
-XStrontianite:           9.2155e-01 
-XCa:                     8.2242e-01 
-XSr:                     1.7758e-01 
+Log Sigma pi:           -8.5632e+00 
+XAragonite:              7.6600e-02 
+XStrontianite:           9.2340e-01 
+XCa:                     8.0646e-01 
+XSr:                     1.9354e-01 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -6964,11 +6964,11 @@ Misc 2:                  8.5786e-01
 Simulation number:                5 
 Reaction step number:             9 
 SrCO3 added:             4.5000e-02 
-Log Sigma pi:           -8.5751e+00 
-XAragonite:              7.4402e-02 
-XStrontianite:           9.2560e-01 
-XCa:                     8.1245e-01 
-XSr:                     1.8755e-01 
+Log Sigma pi:           -8.5853e+00 
+XAragonite:              7.2542e-02 
+XStrontianite:           9.2746e-01 
+XCa:                     7.9570e-01 
+XSr:                     2.0430e-01 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -6977,11 +6977,11 @@ Misc 2:                  8.5786e-01
 Simulation number:                5 
 Reaction step number:            10 
 SrCO3 added:             5.0000e-02 
-Log Sigma pi:           -8.5949e+00 
-XAragonite:              7.0821e-02 
-XStrontianite:           9.2918e-01 
-XCa:                     8.0284e-01 
-XSr:                     1.9716e-01 
+Log Sigma pi:           -8.6055e+00 
+XAragonite:              6.8965e-02 
+XStrontianite:           9.3104e-01 
+XCa:                     7.8538e-01 
+XSr:                     2.1462e-01 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -6990,11 +6990,11 @@ Misc 2:                  8.5786e-01
 Simulation number:                5 
 Reaction step number:            11 
 SrCO3 added:             5.5000e-02 
-Log Sigma pi:           -8.6133e+00 
-XAragonite:              6.7625e-02 
-XStrontianite:           9.3237e-01 
-XCa:                     7.9357e-01 
-XSr:                     2.0643e-01 
+Log Sigma pi:           -8.6242e+00 
+XAragonite:              6.5780e-02 
+XStrontianite:           9.3422e-01 
+XCa:                     7.7545e-01 
+XSr:                     2.2455e-01 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -7003,11 +7003,11 @@ Misc 2:                  8.5786e-01
 Simulation number:                5 
 Reaction step number:            12 
 SrCO3 added:             6.0000e-02 
-Log Sigma pi:           -8.6303e+00 
-XAragonite:              6.4751e-02 
-XStrontianite:           9.3525e-01 
-XCa:                     7.8460e-01 
-XSr:                     2.1540e-01 
+Log Sigma pi:           -8.6414e+00 
+XAragonite:              6.2922e-02 
+XStrontianite:           9.3708e-01 
+XCa:                     7.6587e-01 
+XSr:                     2.3413e-01 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -7016,11 +7016,11 @@ Misc 2:                  8.5786e-01
 Simulation number:                5 
 Reaction step number:            13 
 SrCO3 added:             6.5000e-02 
-Log Sigma pi:           -8.6462e+00 
-XAragonite:              6.2147e-02 
-XStrontianite:           9.3785e-01 
-XCa:                     7.7593e-01 
-XSr:                     2.2407e-01 
+Log Sigma pi:           -8.6575e+00 
+XAragonite:              6.0338e-02 
+XStrontianite:           9.3966e-01 
+XCa:                     7.5663e-01 
+XSr:                     2.4337e-01 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -7029,11 +7029,11 @@ Misc 2:                  8.5786e-01
 Simulation number:                5 
 Reaction step number:            14 
 SrCO3 added:             7.0000e-02 
-Log Sigma pi:           -8.6610e+00 
-XAragonite:              5.9776e-02 
-XStrontianite:           9.4022e-01 
-XCa:                     7.6751e-01 
-XSr:                     2.3249e-01 
+Log Sigma pi:           -8.6725e+00 
+XAragonite:              5.7989e-02 
+XStrontianite:           9.4201e-01 
+XCa:                     7.4769e-01 
+XSr:                     2.5231e-01 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -7042,11 +7042,11 @@ Misc 2:                  8.5786e-01
 Simulation number:                5 
 Reaction step number:            15 
 SrCO3 added:             7.5000e-02 
-Log Sigma pi:           -8.6750e+00 
-XAragonite:              5.7604e-02 
-XStrontianite:           9.4240e-01 
-XCa:                     7.5935e-01 
-XSr:                     2.4065e-01 
+Log Sigma pi:           -8.6866e+00 
+XAragonite:              5.5841e-02 
+XStrontianite:           9.4416e-01 
+XCa:                     7.3903e-01 
+XSr:                     2.6097e-01 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -7055,11 +7055,11 @@ Misc 2:                  8.5786e-01
 Simulation number:                5 
 Reaction step number:            16 
 SrCO3 added:             8.0000e-02 
-Log Sigma pi:           -8.6881e+00 
-XAragonite:              5.5606e-02 
-XStrontianite:           9.4439e-01 
-XCa:                     7.5142e-01 
-XSr:                     2.4858e-01 
+Log Sigma pi:           -8.6998e+00 
+XAragonite:              5.3868e-02 
+XStrontianite:           9.4613e-01 
+XCa:                     7.3065e-01 
+XSr:                     2.6935e-01 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -7068,11 +7068,11 @@ Misc 2:                  8.5786e-01
 Simulation number:                5 
 Reaction step number:            17 
 SrCO3 added:             8.5000e-02 
-Log Sigma pi:           -8.7005e+00 
-XAragonite:              5.3761e-02 
-XStrontianite:           9.4624e-01 
-XCa:                     7.4370e-01 
-XSr:                     2.5630e-01 
+Log Sigma pi:           -8.7122e+00 
+XAragonite:              5.2047e-02 
+XStrontianite:           9.4795e-01 
+XCa:                     7.2251e-01 
+XSr:                     2.7749e-01 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -7081,11 +7081,11 @@ Misc 2:                  8.5786e-01
 Simulation number:                5 
 Reaction step number:            18 
 SrCO3 added:             9.0000e-02 
-Log Sigma pi:           -8.7122e+00 
-XAragonite:              5.2050e-02 
-XStrontianite:           9.4795e-01 
-XCa:                     7.3619e-01 
-XSr:                     2.6381e-01 
+Log Sigma pi:           -8.7240e+00 
+XAragonite:              5.0361e-02 
+XStrontianite:           9.4964e-01 
+XCa:                     7.1460e-01 
+XSr:                     2.8540e-01 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -7094,11 +7094,11 @@ Misc 2:                  8.5786e-01
 Simulation number:                5 
 Reaction step number:            19 
 SrCO3 added:             9.5000e-02 
-Log Sigma pi:           -8.7234e+00 
-XAragonite:              5.0457e-02 
-XStrontianite:           9.4954e-01 
-XCa:                     7.2888e-01 
-XSr:                     2.7112e-01 
+Log Sigma pi:           -8.7352e+00 
+XAragonite:              4.8794e-02 
+XStrontianite:           9.5121e-01 
+XCa:                     7.0692e-01 
+XSr:                     2.9308e-01 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -7107,11 +7107,11 @@ Misc 2:                  8.5786e-01
 Simulation number:                5 
 Reaction step number:            20 
 SrCO3 added:             1.0000e-01 
-Log Sigma pi:           -8.7339e+00 
-XAragonite:              4.8972e-02 
-XStrontianite:           9.5103e-01 
-XCa:                     7.2176e-01 
-XSr:                     2.7824e-01 
+Log Sigma pi:           -8.7458e+00 
+XAragonite:              4.7333e-02 
+XStrontianite:           9.5267e-01 
+XCa:                     6.9945e-01 
+XSr:                     3.0055e-01 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -7126,11 +7126,11 @@ Misc 2:                  8.5786e-01
 Simulation number:                6 
 Reaction step number:             1 
 SrCO3 added:             1.0000e-01 
-Log Sigma pi:           -8.7339e+00 
-XAragonite:              4.8972e-02 
-XStrontianite:           9.5103e-01 
-XCa:                     7.2176e-01 
-XSr:                     2.7824e-01 
+Log Sigma pi:           -8.7458e+00 
+XAragonite:              4.7333e-02 
+XStrontianite:           9.5267e-01 
+XCa:                     6.9945e-01 
+XSr:                     3.0055e-01 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -7139,11 +7139,11 @@ Misc 2:                  8.5786e-01
 Simulation number:                6 
 Reaction step number:             2 
 SrCO3 added:             2.0000e-01 
-Log Sigma pi:           -8.8751e+00 
-XAragonite:              3.1476e-02 
-XStrontianite:           9.6852e-01 
-XCa:                     6.0792e-01 
-XSr:                     3.9208e-01 
+Log Sigma pi:           -8.8865e+00 
+XAragonite:              3.0238e-02 
+XStrontianite:           9.6976e-01 
+XCa:                     5.8188e-01 
+XSr:                     4.1812e-01 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -7152,11 +7152,11 @@ Misc 2:                  8.5786e-01
 Simulation number:                6 
 Reaction step number:             3 
 SrCO3 added:             3.0000e-01 
-Log Sigma pi:           -8.9520e+00 
-XAragonite:              2.3569e-02 
-XStrontianite:           9.7643e-01 
-XCa:                     5.2858e-01 
-XSr:                     4.7142e-01 
+Log Sigma pi:           -8.9624e+00 
+XAragonite:              2.2575e-02 
+XStrontianite:           9.7743e-01 
+XCa:                     5.0176e-01 
+XSr:                     4.9824e-01 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -7165,11 +7165,11 @@ Misc 2:                  8.5786e-01
 Simulation number:                6 
 Reaction step number:             4 
 SrCO3 added:             4.0000e-01 
-Log Sigma pi:           -9.0019e+00 
-XAragonite:              1.8957e-02 
-XStrontianite:           9.8104e-01 
-XCa:                     4.6899e-01 
-XSr:                     5.3101e-01 
+Log Sigma pi:           -9.0114e+00 
+XAragonite:              1.8122e-02 
+XStrontianite:           9.8188e-01 
+XCa:                     4.4247e-01 
+XSr:                     5.5753e-01 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -7178,11 +7178,11 @@ Misc 2:                  8.5786e-01
 Simulation number:                6 
 Reaction step number:             5 
 SrCO3 added:             5.0000e-01 
-Log Sigma pi:           -9.0375e+00 
-XAragonite:              1.5904e-02 
-XStrontianite:           9.8410e-01 
-XCa:                     4.2219e-01 
-XSr:                     5.7781e-01 
+Log Sigma pi:           -9.0462e+00 
+XAragonite:              1.5184e-02 
+XStrontianite:           9.8482e-01 
+XCa:                     3.9641e-01 
+XSr:                     6.0359e-01 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -7191,11 +7191,11 @@ Misc 2:                  8.5786e-01
 Simulation number:                6 
 Reaction step number:             6 
 SrCO3 added:             6.0000e-01 
-Log Sigma pi:           -9.0643e+00 
-XAragonite:              1.3723e-02 
-XStrontianite:           9.8628e-01 
-XCa:                     3.8427e-01 
-XSr:                     6.1573e-01 
+Log Sigma pi:           -9.0724e+00 
+XAragonite:              1.3087e-02 
+XStrontianite:           9.8691e-01 
+XCa:                     3.5942e-01 
+XSr:                     6.4058e-01 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -7204,11 +7204,11 @@ Misc 2:                  8.5786e-01
 Simulation number:                6 
 Reaction step number:             7 
 SrCO3 added:             7.0000e-01 
-Log Sigma pi:           -9.0854e+00 
-XAragonite:              1.2081e-02 
-XStrontianite:           9.8792e-01 
-XCa:                     3.5284e-01 
-XSr:                     6.4716e-01 
+Log Sigma pi:           -9.0929e+00 
+XAragonite:              1.1512e-02 
+XStrontianite:           9.8849e-01 
+XCa:                     3.2896e-01 
+XSr:                     6.7104e-01 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -7217,11 +7217,11 @@ Misc 2:                  8.5786e-01
 Simulation number:                6 
 Reaction step number:             8 
 SrCO3 added:             8.0000e-01 
-Log Sigma pi:           -9.1024e+00 
-XAragonite:              1.0798e-02 
-XStrontianite:           9.8920e-01 
-XCa:                     3.2631e-01 
-XSr:                     6.7369e-01 
+Log Sigma pi:           -9.1094e+00 
+XAragonite:              1.0282e-02 
+XStrontianite:           9.8972e-01 
+XCa:                     3.0340e-01 
+XSr:                     6.9660e-01 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -7230,11 +7230,11 @@ Misc 2:                  8.5786e-01
 Simulation number:                6 
 Reaction step number:             9 
 SrCO3 added:             9.0000e-01 
-Log Sigma pi:           -9.1165e+00 
-XAragonite:              9.7659e-03 
-XStrontianite:           9.9023e-01 
-XCa:                     3.0358e-01 
-XSr:                     6.9642e-01 
+Log Sigma pi:           -9.1231e+00 
+XAragonite:              9.2937e-03 
+XStrontianite:           9.9071e-01 
+XCa:                     2.8162e-01 
+XSr:                     7.1838e-01 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -7243,11 +7243,11 @@ Misc 2:                  8.5786e-01
 Simulation number:                6 
 Reaction step number:            10 
 SrCO3 added:                      1 
-Log Sigma pi:           -9.1284e+00 
-XAragonite:              8.9171e-03 
-XStrontianite:           9.9108e-01 
-XCa:                     2.8389e-01 
-XSr:                     7.1611e-01 
+Log Sigma pi:           -9.1345e+00 
+XAragonite:              8.4817e-03 
+XStrontianite:           9.9152e-01 
+XCa:                     2.6282e-01 
+XSr:                     7.3718e-01 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -7256,11 +7256,11 @@ Misc 2:                  8.5786e-01
 Simulation number:                6 
 Reaction step number:            11 
 SrCO3 added:             1.1000e+00 
-Log Sigma pi:           -9.1385e+00 
-XAragonite:              8.2062e-03 
-XStrontianite:           9.9179e-01 
-XCa:                     2.6664e-01 
-XSr:                     7.3336e-01 
+Log Sigma pi:           -9.1443e+00 
+XAragonite:              7.8020e-03 
+XStrontianite:           9.9220e-01 
+XCa:                     2.4642e-01 
+XSr:                     7.5358e-01 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -7269,11 +7269,11 @@ Misc 2:                  8.5786e-01
 Simulation number:                6 
 Reaction step number:            12 
 SrCO3 added:             1.2000e+00 
-Log Sigma pi:           -9.1472e+00 
-XAragonite:              7.6017e-03 
-XStrontianite:           9.9240e-01 
-XCa:                     2.5140e-01 
-XSr:                     7.4860e-01 
+Log Sigma pi:           -9.1528e+00 
+XAragonite:              7.2245e-03 
+XStrontianite:           9.9278e-01 
+XCa:                     2.3197e-01 
+XSr:                     7.6803e-01 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -7282,11 +7282,11 @@ Misc 2:                  8.5786e-01
 Simulation number:                6 
 Reaction step number:            13 
 SrCO3 added:             1.3000e+00 
-Log Sigma pi:           -9.1549e+00 
-XAragonite:              7.0811e-03 
-XStrontianite:           9.9292e-01 
-XCa:                     2.3784e-01 
-XSr:                     7.6216e-01 
+Log Sigma pi:           -9.1601e+00 
+XAragonite:              6.7275e-03 
+XStrontianite:           9.9327e-01 
+XCa:                     2.1915e-01 
+XSr:                     7.8085e-01 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -7295,11 +7295,11 @@ Misc 2:                  8.5786e-01
 Simulation number:                6 
 Reaction step number:            14 
 SrCO3 added:             1.4000e+00 
-Log Sigma pi:           -9.1616e+00 
-XAragonite:              6.6281e-03 
-XStrontianite:           9.9337e-01 
-XCa:                     2.2568e-01 
-XSr:                     7.7432e-01 
+Log Sigma pi:           -9.1666e+00 
+XAragonite:              6.2951e-03 
+XStrontianite:           9.9370e-01 
+XCa:                     2.0769e-01 
+XSr:                     7.9231e-01 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -7308,11 +7308,11 @@ Misc 2:                  8.5786e-01
 Simulation number:                6 
 Reaction step number:            15 
 SrCO3 added:             1.5000e+00 
-Log Sigma pi:           -9.1676e+00 
-XAragonite:              6.2301e-03 
-XStrontianite:           9.9377e-01 
-XCa:                     2.1472e-01 
-XSr:                     7.8528e-01 
+Log Sigma pi:           -9.1724e+00 
+XAragonite:              5.9155e-03 
+XStrontianite:           9.9408e-01 
+XCa:                     1.9738e-01 
+XSr:                     8.0262e-01 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -7321,11 +7321,11 @@ Misc 2:                  8.5786e-01
 Simulation number:                6 
 Reaction step number:            16 
 SrCO3 added:             1.6000e+00 
-Log Sigma pi:           -9.1730e+00 
-XAragonite:              5.8776e-03 
-XStrontianite:           9.9412e-01 
-XCa:                     2.0479e-01 
-XSr:                     7.9521e-01 
+Log Sigma pi:           -9.1775e+00 
+XAragonite:              5.5795e-03 
+XStrontianite:           9.9442e-01 
+XCa:                     1.8805e-01 
+XSr:                     8.1195e-01 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -7334,11 +7334,11 @@ Misc 2:                  8.5786e-01
 Simulation number:                6 
 Reaction step number:            17 
 SrCO3 added:             1.7000e+00 
-Log Sigma pi:           -9.1778e+00 
-XAragonite:              5.5632e-03 
-XStrontianite:           9.9444e-01 
-XCa:                     1.9574e-01 
-XSr:                     8.0426e-01 
+Log Sigma pi:           -9.1822e+00 
+XAragonite:              5.2798e-03 
+XStrontianite:           9.9472e-01 
+XCa:                     1.7958e-01 
+XSr:                     8.2042e-01 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -7347,11 +7347,11 @@ Misc 2:                  8.5786e-01
 Simulation number:                6 
 Reaction step number:            18 
 SrCO3 added:             1.8000e+00 
-Log Sigma pi:           -9.1822e+00 
-XAragonite:              5.2810e-03 
-XStrontianite:           9.9472e-01 
-XCa:                     1.8747e-01 
-XSr:                     8.1253e-01 
+Log Sigma pi:           -9.1864e+00 
+XAragonite:              5.0109e-03 
+XStrontianite:           9.9499e-01 
+XCa:                     1.7184e-01 
+XSr:                     8.2816e-01 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -7360,11 +7360,11 @@ Misc 2:                  8.5786e-01
 Simulation number:                6 
 Reaction step number:            19 
 SrCO3 added:             1.9000e+00 
-Log Sigma pi:           -9.1861e+00 
-XAragonite:              5.0263e-03 
-XStrontianite:           9.9497e-01 
-XCa:                     1.7987e-01 
-XSr:                     8.2013e-01 
+Log Sigma pi:           -9.1902e+00 
+XAragonite:              4.7683e-03 
+XStrontianite:           9.9523e-01 
+XCa:                     1.6475e-01 
+XSr:                     8.3525e-01 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -7373,11 +7373,11 @@ Misc 2:                  8.5786e-01
 Simulation number:                6 
 Reaction step number:            20 
 SrCO3 added:                      2 
-Log Sigma pi:           -9.1898e+00 
-XAragonite:              4.7951e-03 
-XStrontianite:           9.9520e-01 
-XCa:                     1.7287e-01 
-XSr:                     8.2713e-01 
+Log Sigma pi:           -9.1937e+00 
+XAragonite:              4.5482e-03 
+XStrontianite:           9.9545e-01 
+XCa:                     1.5822e-01 
+XSr:                     8.4178e-01 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -7386,11 +7386,11 @@ Misc 2:                  8.5786e-01
 Simulation number:                6 
 Reaction step number:            21 
 SrCO3 added:             2.1000e+00 
-Log Sigma pi:           -9.1931e+00 
-XAragonite:              4.5844e-03 
-XStrontianite:           9.9542e-01 
-XCa:                     1.6640e-01 
-XSr:                     8.3360e-01 
+Log Sigma pi:           -9.1969e+00 
+XAragonite:              4.3477e-03 
+XStrontianite:           9.9565e-01 
+XCa:                     1.5219e-01 
+XSr:                     8.4781e-01 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -7399,11 +7399,11 @@ Misc 2:                  8.5786e-01
 Simulation number:                6 
 Reaction step number:            22 
 SrCO3 added:             2.2000e+00 
-Log Sigma pi:           -9.1962e+00 
-XAragonite:              4.3916e-03 
-XStrontianite:           9.9561e-01 
-XCa:                     1.6040e-01 
-XSr:                     8.3960e-01 
+Log Sigma pi:           -9.1998e+00 
+XAragonite:              4.1641e-03 
+XStrontianite:           9.9584e-01 
+XCa:                     1.4661e-01 
+XSr:                     8.5339e-01 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -7412,11 +7412,11 @@ Misc 2:                  8.5786e-01
 Simulation number:                6 
 Reaction step number:            23 
 SrCO3 added:             2.3000e+00 
-Log Sigma pi:           -9.1990e+00 
-XAragonite:              4.2144e-03 
-XStrontianite:           9.9579e-01 
-XCa:                     1.5481e-01 
-XSr:                     8.4519e-01 
+Log Sigma pi:           -9.2025e+00 
+XAragonite:              3.9956e-03 
+XStrontianite:           9.9600e-01 
+XCa:                     1.4143e-01 
+XSr:                     8.5857e-01 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -7425,11 +7425,11 @@ Misc 2:                  8.5786e-01
 Simulation number:                6 
 Reaction step number:            24 
 SrCO3 added:             2.4000e+00 
-Log Sigma pi:           -9.2016e+00 
-XAragonite:              4.0510e-03 
-XStrontianite:           9.9595e-01 
-XCa:                     1.4961e-01 
-XSr:                     8.5039e-01 
+Log Sigma pi:           -9.2050e+00 
+XAragonite:              3.8402e-03 
+XStrontianite:           9.9616e-01 
+XCa:                     1.3660e-01 
+XSr:                     8.6340e-01 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -7438,11 +7438,11 @@ Misc 2:                  8.5786e-01
 Simulation number:                6 
 Reaction step number:            25 
 SrCO3 added:             2.5000e+00 
-Log Sigma pi:           -9.2040e+00 
-XAragonite:              3.8999e-03 
-XStrontianite:           9.9610e-01 
-XCa:                     1.4475e-01 
-XSr:                     8.5525e-01 
+Log Sigma pi:           -9.2073e+00 
+XAragonite:              3.6964e-03 
+XStrontianite:           9.9630e-01 
+XCa:                     1.3209e-01 
+XSr:                     8.6791e-01 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -7451,11 +7451,11 @@ Misc 2:                  8.5786e-01
 Simulation number:                6 
 Reaction step number:            26 
 SrCO3 added:             2.6000e+00 
-Log Sigma pi:           -9.2063e+00 
-XAragonite:              3.7597e-03 
-XStrontianite:           9.9624e-01 
-XCa:                     1.4019e-01 
-XSr:                     8.5981e-01 
+Log Sigma pi:           -9.2095e+00 
+XAragonite:              3.5631e-03 
+XStrontianite:           9.9644e-01 
+XCa:                     1.2787e-01 
+XSr:                     8.7213e-01 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -7464,11 +7464,11 @@ Misc 2:                  8.5786e-01
 Simulation number:                6 
 Reaction step number:            27 
 SrCO3 added:             2.7000e+00 
-Log Sigma pi:           -9.2084e+00 
-XAragonite:              3.6292e-03 
-XStrontianite:           9.9637e-01 
-XCa:                     1.3591e-01 
-XSr:                     8.6409e-01 
+Log Sigma pi:           -9.2115e+00 
+XAragonite:              3.4392e-03 
+XStrontianite:           9.9656e-01 
+XCa:                     1.2391e-01 
+XSr:                     8.7609e-01 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -7477,11 +7477,11 @@ Misc 2:                  8.5786e-01
 Simulation number:                6 
 Reaction step number:            28 
 SrCO3 added:             2.8000e+00 
-Log Sigma pi:           -9.2104e+00 
-XAragonite:              3.5076e-03 
-XStrontianite:           9.9649e-01 
-XCa:                     1.3189e-01 
-XSr:                     8.6811e-01 
+Log Sigma pi:           -9.2134e+00 
+XAragonite:              3.3235e-03 
+XStrontianite:           9.9668e-01 
+XCa:                     1.2020e-01 
+XSr:                     8.7980e-01 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -7490,11 +7490,11 @@ Misc 2:                  8.5786e-01
 Simulation number:                6 
 Reaction step number:            29 
 SrCO3 added:             2.9000e+00 
-Log Sigma pi:           -9.2123e+00 
-XAragonite:              3.3939e-03 
-XStrontianite:           9.9661e-01 
-XCa:                     1.2810e-01 
-XSr:                     8.7190e-01 
+Log Sigma pi:           -9.2152e+00 
+XAragonite:              3.2155e-03 
+XStrontianite:           9.9678e-01 
+XCa:                     1.1670e-01 
+XSr:                     8.8330e-01 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -7503,11 +7503,11 @@ Misc 2:                  8.5786e-01
 Simulation number:                6 
 Reaction step number:            30 
 SrCO3 added:                      3 
-Log Sigma pi:           -9.2140e+00 
-XAragonite:              3.2873e-03 
-XStrontianite:           9.9671e-01 
-XCa:                     1.2452e-01 
-XSr:                     8.7548e-01 
+Log Sigma pi:           -9.2169e+00 
+XAragonite:              3.1142e-03 
+XStrontianite:           9.9689e-01 
+XCa:                     1.1339e-01 
+XSr:                     8.8661e-01 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -7516,11 +7516,11 @@ Misc 2:                  8.5786e-01
 Simulation number:                6 
 Reaction step number:            31 
 SrCO3 added:             3.1000e+00 
-Log Sigma pi:           -9.2157e+00 
-XAragonite:              3.1873e-03 
-XStrontianite:           9.9681e-01 
-XCa:                     1.2114e-01 
-XSr:                     8.7886e-01 
+Log Sigma pi:           -9.2185e+00 
+XAragonite:              3.0192e-03 
+XStrontianite:           9.9698e-01 
+XCa:                     1.1027e-01 
+XSr:                     8.8973e-01 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -7529,11 +7529,11 @@ Misc 2:                  8.5786e-01
 Simulation number:                6 
 Reaction step number:            32 
 SrCO3 added:             3.2000e+00 
-Log Sigma pi:           -9.2172e+00 
-XAragonite:              3.0931e-03 
-XStrontianite:           9.9691e-01 
-XCa:                     1.1794e-01 
-XSr:                     8.8206e-01 
+Log Sigma pi:           -9.2199e+00 
+XAragonite:              2.9298e-03 
+XStrontianite:           9.9707e-01 
+XCa:                     1.0732e-01 
+XSr:                     8.9268e-01 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -7542,11 +7542,11 @@ Misc 2:                  8.5786e-01
 Simulation number:                6 
 Reaction step number:            33 
 SrCO3 added:             3.3000e+00 
-Log Sigma pi:           -9.2187e+00 
-XAragonite:              3.0044e-03 
-XStrontianite:           9.9700e-01 
-XCa:                     1.1490e-01 
-XSr:                     8.8510e-01 
+Log Sigma pi:           -9.2213e+00 
+XAragonite:              2.8456e-03 
+XStrontianite:           9.9715e-01 
+XCa:                     1.0453e-01 
+XSr:                     8.9547e-01 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -7555,11 +7555,11 @@ Misc 2:                  8.5786e-01
 Simulation number:                6 
 Reaction step number:            34 
 SrCO3 added:             3.4000e+00 
-Log Sigma pi:           -9.2201e+00 
-XAragonite:              2.9207e-03 
-XStrontianite:           9.9708e-01 
-XCa:                     1.1202e-01 
-XSr:                     8.8798e-01 
+Log Sigma pi:           -9.2227e+00 
+XAragonite:              2.7661e-03 
+XStrontianite:           9.9723e-01 
+XCa:                     1.0187e-01 
+XSr:                     8.9813e-01 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -7568,11 +7568,11 @@ Misc 2:                  8.5786e-01
 Simulation number:                6 
 Reaction step number:            35 
 SrCO3 added:             3.5000e+00 
-Log Sigma pi:           -9.2214e+00 
-XAragonite:              2.8415e-03 
-XStrontianite:           9.9716e-01 
-XCa:                     1.0927e-01 
-XSr:                     8.9073e-01 
+Log Sigma pi:           -9.2239e+00 
+XAragonite:              2.6909e-03 
+XStrontianite:           9.9731e-01 
+XCa:                     9.9347e-02 
+XSr:                     9.0065e-01 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -7581,11 +7581,11 @@ Misc 2:                  8.5786e-01
 Simulation number:                6 
 Reaction step number:            36 
 SrCO3 added:             3.6000e+00 
-Log Sigma pi:           -9.2227e+00 
-XAragonite:              2.7665e-03 
-XStrontianite:           9.9723e-01 
-XCa:                     1.0666e-01 
-XSr:                     8.9334e-01 
+Log Sigma pi:           -9.2251e+00 
+XAragonite:              2.6197e-03 
+XStrontianite:           9.9738e-01 
+XCa:                     9.6947e-02 
+XSr:                     9.0305e-01 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -7594,11 +7594,11 @@ Misc 2:                  8.5786e-01
 Simulation number:                6 
 Reaction step number:            37 
 SrCO3 added:             3.7000e+00 
-Log Sigma pi:           -9.2239e+00 
-XAragonite:              2.6954e-03 
-XStrontianite:           9.9730e-01 
-XCa:                     1.0417e-01 
-XSr:                     8.9583e-01 
+Log Sigma pi:           -9.2263e+00 
+XAragonite:              2.5522e-03 
+XStrontianite:           9.9745e-01 
+XCa:                     9.4659e-02 
+XSr:                     9.0534e-01 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -7607,11 +7607,11 @@ Misc 2:                  8.5786e-01
 Simulation number:                6 
 Reaction step number:            38 
 SrCO3 added:             3.8000e+00 
-Log Sigma pi:           -9.2250e+00 
-XAragonite:              2.6278e-03 
-XStrontianite:           9.9737e-01 
-XCa:                     1.0180e-01 
-XSr:                     8.9820e-01 
+Log Sigma pi:           -9.2273e+00 
+XAragonite:              2.4881e-03 
+XStrontianite:           9.9751e-01 
+XCa:                     9.2478e-02 
+XSr:                     9.0752e-01 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -7620,11 +7620,11 @@ Misc 2:                  8.5786e-01
 Simulation number:                6 
 Reaction step number:            39 
 SrCO3 added:             3.9000e+00 
-Log Sigma pi:           -9.2261e+00 
-XAragonite:              2.5636e-03 
-XStrontianite:           9.9744e-01 
-XCa:                     9.9529e-02 
-XSr:                     9.0047e-01 
+Log Sigma pi:           -9.2284e+00 
+XAragonite:              2.4271e-03 
+XStrontianite:           9.9757e-01 
+XCa:                     9.0395e-02 
+XSr:                     9.0961e-01 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -7633,11 +7633,11 @@ Misc 2:                  8.5786e-01
 Simulation number:                6 
 Reaction step number:            40 
 SrCO3 added:                      4 
-Log Sigma pi:           -9.2271e+00 
-XAragonite:              2.5024e-03 
-XStrontianite:           9.9750e-01 
-XCa:                     9.7359e-02 
-XSr:                     9.0264e-01 
+Log Sigma pi:           -9.2294e+00 
+XAragonite:              2.3690e-03 
+XStrontianite:           9.9763e-01 
+XCa:                     8.8404e-02 
+XSr:                     9.1160e-01 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -7646,11 +7646,11 @@ Misc 2:                  8.5786e-01
 Simulation number:                6 
 Reaction step number:            41 
 SrCO3 added:             4.1000e+00 
-Log Sigma pi:           -9.2281e+00 
-XAragonite:              2.4441e-03 
-XStrontianite:           9.9756e-01 
-XCa:                     9.5282e-02 
-XSr:                     9.0472e-01 
+Log Sigma pi:           -9.2303e+00 
+XAragonite:              2.3137e-03 
+XStrontianite:           9.9769e-01 
+XCa:                     8.6499e-02 
+XSr:                     9.1350e-01 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -7659,11 +7659,11 @@ Misc 2:                  8.5786e-01
 Simulation number:                6 
 Reaction step number:            42 
 SrCO3 added:             4.2000e+00 
-Log Sigma pi:           -9.2290e+00 
-XAragonite:              2.3884e-03 
-XStrontianite:           9.9761e-01 
-XCa:                     9.3292e-02 
-XSr:                     9.0671e-01 
+Log Sigma pi:           -9.2312e+00 
+XAragonite:              2.2609e-03 
+XStrontianite:           9.9774e-01 
+XCa:                     8.4674e-02 
+XSr:                     9.1533e-01 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -7672,11 +7672,11 @@ Misc 2:                  8.5786e-01
 Simulation number:                6 
 Reaction step number:            43 
 SrCO3 added:             4.3000e+00 
-Log Sigma pi:           -9.2299e+00 
-XAragonite:              2.3353e-03 
-XStrontianite:           9.9766e-01 
-XCa:                     9.1384e-02 
-XSr:                     9.0862e-01 
+Log Sigma pi:           -9.2320e+00 
+XAragonite:              2.2105e-03 
+XStrontianite:           9.9779e-01 
+XCa:                     8.2925e-02 
+XSr:                     9.1707e-01 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -7685,11 +7685,11 @@ Misc 2:                  8.5786e-01
 Simulation number:                6 
 Reaction step number:            44 
 SrCO3 added:             4.4000e+00 
-Log Sigma pi:           -9.2308e+00 
-XAragonite:              2.2844e-03 
-XStrontianite:           9.9772e-01 
-XCa:                     8.9552e-02 
-XSr:                     9.1045e-01 
+Log Sigma pi:           -9.2329e+00 
+XAragonite:              2.1623e-03 
+XStrontianite:           9.9784e-01 
+XCa:                     8.1247e-02 
+XSr:                     9.1875e-01 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -7698,11 +7698,11 @@ Misc 2:                  8.5786e-01
 Simulation number:                6 
 Reaction step number:            45 
 SrCO3 added:             4.5000e+00 
-Log Sigma pi:           -9.2316e+00 
-XAragonite:              2.2358e-03 
-XStrontianite:           9.9776e-01 
-XCa:                     8.7792e-02 
-XSr:                     9.1221e-01 
+Log Sigma pi:           -9.2337e+00 
+XAragonite:              2.1161e-03 
+XStrontianite:           9.9788e-01 
+XCa:                     7.9636e-02 
+XSr:                     9.2036e-01 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -7711,11 +7711,11 @@ Misc 2:                  8.5786e-01
 Simulation number:                6 
 Reaction step number:            46 
 SrCO3 added:             4.6000e+00 
-Log Sigma pi:           -9.2324e+00 
-XAragonite:              2.1891e-03 
-XStrontianite:           9.9781e-01 
-XCa:                     8.6101e-02 
-XSr:                     9.1390e-01 
+Log Sigma pi:           -9.2344e+00 
+XAragonite:              2.0719e-03 
+XStrontianite:           9.9793e-01 
+XCa:                     7.8087e-02 
+XSr:                     9.2191e-01 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -7724,11 +7724,11 @@ Misc 2:                  8.5786e-01
 Simulation number:                6 
 Reaction step number:            47 
 SrCO3 added:             4.7000e+00 
-Log Sigma pi:           -9.2332e+00 
-XAragonite:              2.1444e-03 
-XStrontianite:           9.9786e-01 
-XCa:                     8.4473e-02 
-XSr:                     9.1553e-01 
+Log Sigma pi:           -9.2351e+00 
+XAragonite:              2.0294e-03 
+XStrontianite:           9.9797e-01 
+XCa:                     7.6598e-02 
+XSr:                     9.2340e-01 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -7737,11 +7737,11 @@ Misc 2:                  8.5786e-01
 Simulation number:                6 
 Reaction step number:            48 
 SrCO3 added:             4.8000e+00 
-Log Sigma pi:           -9.2339e+00 
-XAragonite:              2.1014e-03 
-XStrontianite:           9.9790e-01 
-XCa:                     8.2906e-02 
-XSr:                     9.1709e-01 
+Log Sigma pi:           -9.2358e+00 
+XAragonite:              1.9887e-03 
+XStrontianite:           9.9801e-01 
+XCa:                     7.5164e-02 
+XSr:                     9.2484e-01 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -7750,11 +7750,11 @@ Misc 2:                  8.5786e-01
 Simulation number:                6 
 Reaction step number:            49 
 SrCO3 added:             4.9000e+00 
-Log Sigma pi:           -9.2346e+00 
-XAragonite:              2.0602e-03 
-XStrontianite:           9.9794e-01 
-XCa:                     8.1396e-02 
-XSr:                     9.1860e-01 
+Log Sigma pi:           -9.2365e+00 
+XAragonite:              1.9496e-03 
+XStrontianite:           9.9805e-01 
+XCa:                     7.3784e-02 
+XSr:                     9.2622e-01 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -7763,11 +7763,11 @@ Misc 2:                  8.5786e-01
 Simulation number:                6 
 Reaction step number:            50 
 SrCO3 added:                      5 
-Log Sigma pi:           -9.2353e+00 
-XAragonite:              2.0205e-03 
-XStrontianite:           9.9798e-01 
-XCa:                     7.9940e-02 
-XSr:                     9.2006e-01 
+Log Sigma pi:           -9.2371e+00 
+XAragonite:              1.9120e-03 
+XStrontianite:           9.9809e-01 
+XCa:                     7.2453e-02 
+XSr:                     9.2755e-01 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -7776,11 +7776,11 @@ Misc 2:                  8.5786e-01
 Simulation number:                6 
 Reaction step number:            51 
 SrCO3 added:             5.1000e+00 
-Log Sigma pi:           -9.2359e+00 
-XAragonite:              1.9824e-03 
-XStrontianite:           9.9802e-01 
-XCa:                     7.8535e-02 
-XSr:                     9.2146e-01 
+Log Sigma pi:           -9.2378e+00 
+XAragonite:              1.8758e-03 
+XStrontianite:           9.9812e-01 
+XCa:                     7.1169e-02 
+XSr:                     9.2883e-01 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -7789,11 +7789,11 @@ Misc 2:                  8.5786e-01
 Simulation number:                6 
 Reaction step number:            52 
 SrCO3 added:             5.2000e+00 
-Log Sigma pi:           -9.2366e+00 
-XAragonite:              1.9456e-03 
-XStrontianite:           9.9805e-01 
-XCa:                     7.7179e-02 
-XSr:                     9.2282e-01 
+Log Sigma pi:           -9.2384e+00 
+XAragonite:              1.8410e-03 
+XStrontianite:           9.9816e-01 
+XCa:                     6.9930e-02 
+XSr:                     9.3007e-01 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -7802,11 +7802,11 @@ Misc 2:                  8.5786e-01
 Simulation number:                6 
 Reaction step number:            53 
 SrCO3 added:             5.3000e+00 
-Log Sigma pi:           -9.2372e+00 
-XAragonite:              1.9102e-03 
-XStrontianite:           9.9809e-01 
-XCa:                     7.5869e-02 
-XSr:                     9.2413e-01 
+Log Sigma pi:           -9.2389e+00 
+XAragonite:              1.8074e-03 
+XStrontianite:           9.9819e-01 
+XCa:                     6.8733e-02 
+XSr:                     9.3127e-01 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -7815,11 +7815,11 @@ Misc 2:                  8.5786e-01
 Simulation number:                6 
 Reaction step number:            54 
 SrCO3 added:             5.4000e+00 
-Log Sigma pi:           -9.2378e+00 
-XAragonite:              1.8761e-03 
-XStrontianite:           9.9812e-01 
-XCa:                     7.4603e-02 
-XSr:                     9.2540e-01 
+Log Sigma pi:           -9.2395e+00 
+XAragonite:              1.7751e-03 
+XStrontianite:           9.9822e-01 
+XCa:                     6.7577e-02 
+XSr:                     9.3242e-01 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -7828,11 +7828,11 @@ Misc 2:                  8.5786e-01
 Simulation number:                6 
 Reaction step number:            55 
 SrCO3 added:             5.5000e+00 
-Log Sigma pi:           -9.2383e+00 
-XAragonite:              1.8432e-03 
-XStrontianite:           9.9816e-01 
-XCa:                     7.3379e-02 
-XSr:                     9.2662e-01 
+Log Sigma pi:           -9.2400e+00 
+XAragonite:              1.7439e-03 
+XStrontianite:           9.9826e-01 
+XCa:                     6.6459e-02 
+XSr:                     9.3354e-01 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -7841,11 +7841,11 @@ Misc 2:                  8.5786e-01
 Simulation number:                6 
 Reaction step number:            56 
 SrCO3 added:             5.6000e+00 
-Log Sigma pi:           -9.2389e+00 
-XAragonite:              1.8114e-03 
-XStrontianite:           9.9819e-01 
-XCa:                     7.2194e-02 
-XSr:                     9.2781e-01 
+Log Sigma pi:           -9.2406e+00 
+XAragonite:              1.7137e-03 
+XStrontianite:           9.9829e-01 
+XCa:                     6.5378e-02 
+XSr:                     9.3462e-01 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -7854,11 +7854,11 @@ Misc 2:                  8.5786e-01
 Simulation number:                6 
 Reaction step number:            57 
 SrCO3 added:             5.7000e+00 
-Log Sigma pi:           -9.2394e+00 
-XAragonite:              1.7806e-03 
-XStrontianite:           9.9822e-01 
-XCa:                     7.1046e-02 
-XSr:                     9.2895e-01 
+Log Sigma pi:           -9.2411e+00 
+XAragonite:              1.6846e-03 
+XStrontianite:           9.9832e-01 
+XCa:                     6.4331e-02 
+XSr:                     9.3567e-01 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -7867,11 +7867,11 @@ Misc 2:                  8.5786e-01
 Simulation number:                6 
 Reaction step number:            58 
 SrCO3 added:             5.8000e+00 
-Log Sigma pi:           -9.2399e+00 
-XAragonite:              1.7509e-03 
-XStrontianite:           9.9825e-01 
-XCa:                     6.9935e-02 
-XSr:                     9.3006e-01 
+Log Sigma pi:           -9.2415e+00 
+XAragonite:              1.6565e-03 
+XStrontianite:           9.9834e-01 
+XCa:                     6.3317e-02 
+XSr:                     9.3668e-01 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -7880,11 +7880,11 @@ Misc 2:                  8.5786e-01
 Simulation number:                6 
 Reaction step number:            59 
 SrCO3 added:             5.9000e+00 
-Log Sigma pi:           -9.2404e+00 
-XAragonite:              1.7222e-03 
-XStrontianite:           9.9828e-01 
-XCa:                     6.8858e-02 
-XSr:                     9.3114e-01 
+Log Sigma pi:           -9.2420e+00 
+XAragonite:              1.6293e-03 
+XStrontianite:           9.9837e-01 
+XCa:                     6.2335e-02 
+XSr:                     9.3766e-01 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -7893,11 +7893,11 @@ Misc 2:                  8.5786e-01
 Simulation number:                6 
 Reaction step number:            60 
 SrCO3 added:                      6 
-Log Sigma pi:           -9.2409e+00 
-XAragonite:              1.6944e-03 
-XStrontianite:           9.9831e-01 
-XCa:                     6.7814e-02 
-XSr:                     9.3219e-01 
+Log Sigma pi:           -9.2425e+00 
+XAragonite:              1.6029e-03 
+XStrontianite:           9.9840e-01 
+XCa:                     6.1383e-02 
+XSr:                     9.3862e-01 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -7906,11 +7906,11 @@ Misc 2:                  8.5786e-01
 Simulation number:                6 
 Reaction step number:            61 
 SrCO3 added:             6.1000e+00 
-Log Sigma pi:           -9.2414e+00 
-XAragonite:              1.6675e-03 
-XStrontianite:           9.9833e-01 
-XCa:                     6.6801e-02 
-XSr:                     9.3320e-01 
+Log Sigma pi:           -9.2429e+00 
+XAragonite:              1.5774e-03 
+XStrontianite:           9.9842e-01 
+XCa:                     6.0459e-02 
+XSr:                     9.3954e-01 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -7919,11 +7919,11 @@ Misc 2:                  8.5786e-01
 Simulation number:                6 
 Reaction step number:            62 
 SrCO3 added:             6.2000e+00 
-Log Sigma pi:           -9.2418e+00 
-XAragonite:              1.6415e-03 
-XStrontianite:           9.9836e-01 
-XCa:                     6.5817e-02 
-XSr:                     9.3418e-01 
+Log Sigma pi:           -9.2433e+00 
+XAragonite:              1.5527e-03 
+XStrontianite:           9.9845e-01 
+XCa:                     5.9563e-02 
+XSr:                     9.4044e-01 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -7932,11 +7932,11 @@ Misc 2:                  8.5786e-01
 Simulation number:                6 
 Reaction step number:            63 
 SrCO3 added:             6.3000e+00 
-Log Sigma pi:           -9.2422e+00 
-XAragonite:              1.6162e-03 
-XStrontianite:           9.9838e-01 
-XCa:                     6.4863e-02 
-XSr:                     9.3514e-01 
+Log Sigma pi:           -9.2438e+00 
+XAragonite:              1.5288e-03 
+XStrontianite:           9.9847e-01 
+XCa:                     5.8693e-02 
+XSr:                     9.4131e-01 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -7945,11 +7945,11 @@ Misc 2:                  8.5786e-01
 Simulation number:                6 
 Reaction step number:            64 
 SrCO3 added:             6.4000e+00 
-Log Sigma pi:           -9.2427e+00 
-XAragonite:              1.5917e-03 
-XStrontianite:           9.9841e-01 
-XCa:                     6.3935e-02 
-XSr:                     9.3606e-01 
+Log Sigma pi:           -9.2442e+00 
+XAragonite:              1.5056e-03 
+XStrontianite:           9.9849e-01 
+XCa:                     5.7848e-02 
+XSr:                     9.4215e-01 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -7958,11 +7958,11 @@ Misc 2:                  8.5786e-01
 Simulation number:                6 
 Reaction step number:            65 
 SrCO3 added:             6.5000e+00 
-Log Sigma pi:           -9.2431e+00 
-XAragonite:              1.5680e-03 
-XStrontianite:           9.9843e-01 
-XCa:                     6.3034e-02 
-XSr:                     9.3697e-01 
+Log Sigma pi:           -9.2446e+00 
+XAragonite:              1.4831e-03 
+XStrontianite:           9.9852e-01 
+XCa:                     5.7027e-02 
+XSr:                     9.4297e-01 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -7971,11 +7971,11 @@ Misc 2:                  8.5786e-01
 Simulation number:                6 
 Reaction step number:            66 
 SrCO3 added:             6.6000e+00 
-Log Sigma pi:           -9.2435e+00 
-XAragonite:              1.5449e-03 
-XStrontianite:           9.9846e-01 
-XCa:                     6.2158e-02 
-XSr:                     9.3784e-01 
+Log Sigma pi:           -9.2449e+00 
+XAragonite:              1.4612e-03 
+XStrontianite:           9.9854e-01 
+XCa:                     5.6230e-02 
+XSr:                     9.4377e-01 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -7984,11 +7984,11 @@ Misc 2:                  8.5786e-01
 Simulation number:                6 
 Reaction step number:            67 
 SrCO3 added:             6.7000e+00 
-Log Sigma pi:           -9.2439e+00 
-XAragonite:              1.5225e-03 
-XStrontianite:           9.9848e-01 
-XCa:                     6.1306e-02 
-XSr:                     9.3869e-01 
+Log Sigma pi:           -9.2453e+00 
+XAragonite:              1.4400e-03 
+XStrontianite:           9.9856e-01 
+XCa:                     5.5454e-02 
+XSr:                     9.4455e-01 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -7997,11 +7997,11 @@ Misc 2:                  8.5786e-01
 Simulation number:                6 
 Reaction step number:            68 
 SrCO3 added:             6.8000e+00 
-Log Sigma pi:           -9.2442e+00 
-XAragonite:              1.5007e-03 
-XStrontianite:           9.9850e-01 
-XCa:                     6.0477e-02 
-XSr:                     9.3952e-01 
+Log Sigma pi:           -9.2457e+00 
+XAragonite:              1.4194e-03 
+XStrontianite:           9.9858e-01 
+XCa:                     5.4699e-02 
+XSr:                     9.4530e-01 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -8010,11 +8010,11 @@ Misc 2:                  8.5786e-01
 Simulation number:                6 
 Reaction step number:            69 
 SrCO3 added:             6.9000e+00 
-Log Sigma pi:           -9.2446e+00 
-XAragonite:              1.4796e-03 
-XStrontianite:           9.9852e-01 
-XCa:                     5.9670e-02 
-XSr:                     9.4033e-01 
+Log Sigma pi:           -9.2460e+00 
+XAragonite:              1.3994e-03 
+XStrontianite:           9.9860e-01 
+XCa:                     5.3965e-02 
+XSr:                     9.4604e-01 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -8023,11 +8023,11 @@ Misc 2:                  8.5786e-01
 Simulation number:                6 
 Reaction step number:            70 
 SrCO3 added:                      7 
-Log Sigma pi:           -9.2450e+00 
-XAragonite:              1.4591e-03 
-XStrontianite:           9.9854e-01 
-XCa:                     5.8885e-02 
-XSr:                     9.4112e-01 
+Log Sigma pi:           -9.2464e+00 
+XAragonite:              1.3799e-03 
+XStrontianite:           9.9862e-01 
+XCa:                     5.3250e-02 
+XSr:                     9.4675e-01 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -8036,11 +8036,11 @@ Misc 2:                  8.5786e-01
 Simulation number:                6 
 Reaction step number:            71 
 SrCO3 added:             7.1000e+00 
-Log Sigma pi:           -9.2453e+00 
-XAragonite:              1.4391e-03 
-XStrontianite:           9.9856e-01 
-XCa:                     5.8119e-02 
-XSr:                     9.4188e-01 
+Log Sigma pi:           -9.2467e+00 
+XAragonite:              1.3610e-03 
+XStrontianite:           9.9864e-01 
+XCa:                     5.2553e-02 
+XSr:                     9.4745e-01 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -8049,11 +8049,11 @@ Misc 2:                  8.5786e-01
 Simulation number:                6 
 Reaction step number:            72 
 SrCO3 added:             7.2000e+00 
-Log Sigma pi:           -9.2457e+00 
-XAragonite:              1.4196e-03 
-XStrontianite:           9.9858e-01 
-XCa:                     5.7374e-02 
-XSr:                     9.4263e-01 
+Log Sigma pi:           -9.2470e+00 
+XAragonite:              1.3426e-03 
+XStrontianite:           9.9866e-01 
+XCa:                     5.1875e-02 
+XSr:                     9.4812e-01 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -8062,11 +8062,11 @@ Misc 2:                  8.5786e-01
 Simulation number:                6 
 Reaction step number:            73 
 SrCO3 added:             7.3000e+00 
-Log Sigma pi:           -9.2460e+00 
-XAragonite:              1.4007e-03 
-XStrontianite:           9.9860e-01 
-XCa:                     5.6647e-02 
-XSr:                     9.4335e-01 
+Log Sigma pi:           -9.2473e+00 
+XAragonite:              1.3247e-03 
+XStrontianite:           9.9868e-01 
+XCa:                     5.1214e-02 
+XSr:                     9.4879e-01 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -8075,11 +8075,11 @@ Misc 2:                  8.5786e-01
 Simulation number:                6 
 Reaction step number:            74 
 SrCO3 added:             7.4000e+00 
-Log Sigma pi:           -9.2463e+00 
-XAragonite:              1.3823e-03 
-XStrontianite:           9.9862e-01 
-XCa:                     5.5939e-02 
-XSr:                     9.4406e-01 
+Log Sigma pi:           -9.2476e+00 
+XAragonite:              1.3072e-03 
+XStrontianite:           9.9869e-01 
+XCa:                     5.0570e-02 
+XSr:                     9.4943e-01 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -8088,11 +8088,11 @@ Misc 2:                  8.5786e-01
 Simulation number:                6 
 Reaction step number:            75 
 SrCO3 added:             7.5000e+00 
-Log Sigma pi:           -9.2466e+00 
-XAragonite:              1.3643e-03 
-XStrontianite:           9.9864e-01 
-XCa:                     5.5248e-02 
-XSr:                     9.4475e-01 
+Log Sigma pi:           -9.2479e+00 
+XAragonite:              1.2902e-03 
+XStrontianite:           9.9871e-01 
+XCa:                     4.9942e-02 
+XSr:                     9.5006e-01 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -8101,11 +8101,11 @@ Misc 2:                  8.5786e-01
 Simulation number:                6 
 Reaction step number:            76 
 SrCO3 added:             7.6000e+00 
-Log Sigma pi:           -9.2469e+00 
-XAragonite:              1.3468e-03 
-XStrontianite:           9.9865e-01 
-XCa:                     5.4574e-02 
-XSr:                     9.4543e-01 
+Log Sigma pi:           -9.2482e+00 
+XAragonite:              1.2737e-03 
+XStrontianite:           9.9873e-01 
+XCa:                     4.9329e-02 
+XSr:                     9.5067e-01 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -8114,11 +8114,11 @@ Misc 2:                  8.5786e-01
 Simulation number:                6 
 Reaction step number:            77 
 SrCO3 added:             7.7000e+00 
-Log Sigma pi:           -9.2472e+00 
-XAragonite:              1.3298e-03 
-XStrontianite:           9.9867e-01 
-XCa:                     5.3916e-02 
-XSr:                     9.4608e-01 
+Log Sigma pi:           -9.2485e+00 
+XAragonite:              1.2575e-03 
+XStrontianite:           9.9874e-01 
+XCa:                     4.8731e-02 
+XSr:                     9.5127e-01 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -8127,11 +8127,11 @@ Misc 2:                  8.5786e-01
 Simulation number:                6 
 Reaction step number:            78 
 SrCO3 added:             7.8000e+00 
-Log Sigma pi:           -9.2475e+00 
-XAragonite:              1.3131e-03 
-XStrontianite:           9.9869e-01 
-XCa:                     5.3274e-02 
-XSr:                     9.4673e-01 
+Log Sigma pi:           -9.2488e+00 
+XAragonite:              1.2418e-03 
+XStrontianite:           9.9876e-01 
+XCa:                     4.8147e-02 
+XSr:                     9.5185e-01 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -8140,11 +8140,11 @@ Misc 2:                  8.5786e-01
 Simulation number:                6 
 Reaction step number:            79 
 SrCO3 added:             7.9000e+00 
-Log Sigma pi:           -9.2478e+00 
-XAragonite:              1.2969e-03 
-XStrontianite:           9.9870e-01 
-XCa:                     5.2647e-02 
-XSr:                     9.4735e-01 
+Log Sigma pi:           -9.2490e+00 
+XAragonite:              1.2264e-03 
+XStrontianite:           9.9877e-01 
+XCa:                     4.7577e-02 
+XSr:                     9.5242e-01 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -8153,11 +8153,11 @@ Misc 2:                  8.5786e-01
 Simulation number:                6 
 Reaction step number:            80 
 SrCO3 added:                      8 
-Log Sigma pi:           -9.2481e+00 
-XAragonite:              1.2811e-03 
-XStrontianite:           9.9872e-01 
-XCa:                     5.2035e-02 
-XSr:                     9.4797e-01 
+Log Sigma pi:           -9.2493e+00 
+XAragonite:              1.2114e-03 
+XStrontianite:           9.9879e-01 
+XCa:                     4.7021e-02 
+XSr:                     9.5298e-01 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -8166,11 +8166,11 @@ Misc 2:                  8.5786e-01
 Simulation number:                6 
 Reaction step number:            81 
 SrCO3 added:             8.1000e+00 
-Log Sigma pi:           -9.2484e+00 
-XAragonite:              1.2657e-03 
-XStrontianite:           9.9873e-01 
-XCa:                     5.1436e-02 
-XSr:                     9.4856e-01 
+Log Sigma pi:           -9.2496e+00 
+XAragonite:              1.1968e-03 
+XStrontianite:           9.9880e-01 
+XCa:                     4.6477e-02 
+XSr:                     9.5352e-01 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -8179,11 +8179,11 @@ Misc 2:                  8.5786e-01
 Simulation number:                6 
 Reaction step number:            82 
 SrCO3 added:             8.2000e+00 
-Log Sigma pi:           -9.2486e+00 
-XAragonite:              1.2506e-03 
-XStrontianite:           9.9875e-01 
-XCa:                     5.0852e-02 
-XSr:                     9.4915e-01 
+Log Sigma pi:           -9.2498e+00 
+XAragonite:              1.1826e-03 
+XStrontianite:           9.9882e-01 
+XCa:                     4.5946e-02 
+XSr:                     9.5405e-01 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -8192,11 +8192,11 @@ Misc 2:                  8.5786e-01
 Simulation number:                6 
 Reaction step number:            83 
 SrCO3 added:             8.3000e+00 
-Log Sigma pi:           -9.2489e+00 
-XAragonite:              1.2359e-03 
-XStrontianite:           9.9876e-01 
-XCa:                     5.0280e-02 
-XSr:                     9.4972e-01 
+Log Sigma pi:           -9.2501e+00 
+XAragonite:              1.1686e-03 
+XStrontianite:           9.9883e-01 
+XCa:                     4.5427e-02 
+XSr:                     9.5457e-01 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -8205,11 +8205,11 @@ Misc 2:                  8.5786e-01
 Simulation number:                6 
 Reaction step number:            84 
 SrCO3 added:             8.4000e+00 
-Log Sigma pi:           -9.2491e+00 
-XAragonite:              1.2215e-03 
-XStrontianite:           9.9878e-01 
-XCa:                     4.9721e-02 
-XSr:                     9.5028e-01 
+Log Sigma pi:           -9.2503e+00 
+XAragonite:              1.1550e-03 
+XStrontianite:           9.9884e-01 
+XCa:                     4.4919e-02 
+XSr:                     9.5508e-01 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -8218,11 +8218,11 @@ Misc 2:                  8.5786e-01
 Simulation number:                6 
 Reaction step number:            85 
 SrCO3 added:             8.5000e+00 
-Log Sigma pi:           -9.2494e+00 
-XAragonite:              1.2075e-03 
-XStrontianite:           9.9879e-01 
-XCa:                     4.9175e-02 
-XSr:                     9.5083e-01 
+Log Sigma pi:           -9.2505e+00 
+XAragonite:              1.1418e-03 
+XStrontianite:           9.9886e-01 
+XCa:                     4.4423e-02 
+XSr:                     9.5558e-01 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -8231,11 +8231,11 @@ Misc 2:                  8.5786e-01
 Simulation number:                6 
 Reaction step number:            86 
 SrCO3 added:             8.6000e+00 
-Log Sigma pi:           -9.2496e+00 
-XAragonite:              1.1938e-03 
-XStrontianite:           9.9881e-01 
-XCa:                     4.8640e-02 
-XSr:                     9.5136e-01 
+Log Sigma pi:           -9.2508e+00 
+XAragonite:              1.1288e-03 
+XStrontianite:           9.9887e-01 
+XCa:                     4.3937e-02 
+XSr:                     9.5606e-01 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -8244,11 +8244,11 @@ Misc 2:                  8.5786e-01
 Simulation number:                6 
 Reaction step number:            87 
 SrCO3 added:             8.7000e+00 
-Log Sigma pi:           -9.2499e+00 
-XAragonite:              1.1804e-03 
-XStrontianite:           9.9882e-01 
-XCa:                     4.8117e-02 
-XSr:                     9.5188e-01 
+Log Sigma pi:           -9.2510e+00 
+XAragonite:              1.1161e-03 
+XStrontianite:           9.9888e-01 
+XCa:                     4.3462e-02 
+XSr:                     9.5654e-01 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -8257,11 +8257,11 @@ Misc 2:                  8.5786e-01
 Simulation number:                6 
 Reaction step number:            88 
 SrCO3 added:             8.8000e+00 
-Log Sigma pi:           -9.2501e+00 
-XAragonite:              1.1673e-03 
-XStrontianite:           9.9883e-01 
-XCa:                     4.7605e-02 
-XSr:                     9.5239e-01 
+Log Sigma pi:           -9.2512e+00 
+XAragonite:              1.1037e-03 
+XStrontianite:           9.9890e-01 
+XCa:                     4.2997e-02 
+XSr:                     9.5700e-01 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -8270,11 +8270,11 @@ Misc 2:                  8.5786e-01
 Simulation number:                6 
 Reaction step number:            89 
 SrCO3 added:             8.9000e+00 
-Log Sigma pi:           -9.2503e+00 
-XAragonite:              1.1544e-03 
-XStrontianite:           9.9885e-01 
-XCa:                     4.7104e-02 
-XSr:                     9.5290e-01 
+Log Sigma pi:           -9.2514e+00 
+XAragonite:              1.0915e-03 
+XStrontianite:           9.9891e-01 
+XCa:                     4.2542e-02 
+XSr:                     9.5746e-01 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -8283,11 +8283,11 @@ Misc 2:                  8.5786e-01
 Simulation number:                6 
 Reaction step number:            90 
 SrCO3 added:                      9 
-Log Sigma pi:           -9.2505e+00 
-XAragonite:              1.1419e-03 
-XStrontianite:           9.9886e-01 
-XCa:                     4.6613e-02 
-XSr:                     9.5339e-01 
+Log Sigma pi:           -9.2516e+00 
+XAragonite:              1.0796e-03 
+XStrontianite:           9.9892e-01 
+XCa:                     4.2097e-02 
+XSr:                     9.5790e-01 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -8296,11 +8296,11 @@ Misc 2:                  8.5786e-01
 Simulation number:                6 
 Reaction step number:            91 
 SrCO3 added:             9.1000e+00 
-Log Sigma pi:           -9.2507e+00 
-XAragonite:              1.1296e-03 
-XStrontianite:           9.9887e-01 
-XCa:                     4.6132e-02 
-XSr:                     9.5387e-01 
+Log Sigma pi:           -9.2518e+00 
+XAragonite:              1.0680e-03 
+XStrontianite:           9.9893e-01 
+XCa:                     4.1661e-02 
+XSr:                     9.5834e-01 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -8309,11 +8309,11 @@ Misc 2:                  8.5786e-01
 Simulation number:                6 
 Reaction step number:            92 
 SrCO3 added:             9.2000e+00 
-Log Sigma pi:           -9.2510e+00 
-XAragonite:              1.1176e-03 
-XStrontianite:           9.9888e-01 
-XCa:                     4.5662e-02 
-XSr:                     9.5434e-01 
+Log Sigma pi:           -9.2520e+00 
+XAragonite:              1.0566e-03 
+XStrontianite:           9.9894e-01 
+XCa:                     4.1234e-02 
+XSr:                     9.5877e-01 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -8322,11 +8322,11 @@ Misc 2:                  8.5786e-01
 Simulation number:                6 
 Reaction step number:            93 
 SrCO3 added:             9.3000e+00 
-Log Sigma pi:           -9.2512e+00 
-XAragonite:              1.1058e-03 
-XStrontianite:           9.9889e-01 
-XCa:                     4.5200e-02 
-XSr:                     9.5480e-01 
+Log Sigma pi:           -9.2522e+00 
+XAragonite:              1.0455e-03 
+XStrontianite:           9.9895e-01 
+XCa:                     4.0815e-02 
+XSr:                     9.5919e-01 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -8335,11 +8335,11 @@ Misc 2:                  8.5786e-01
 Simulation number:                6 
 Reaction step number:            94 
 SrCO3 added:             9.4000e+00 
-Log Sigma pi:           -9.2514e+00 
-XAragonite:              1.0943e-03 
-XStrontianite:           9.9891e-01 
-XCa:                     4.4748e-02 
-XSr:                     9.5525e-01 
+Log Sigma pi:           -9.2524e+00 
+XAragonite:              1.0346e-03 
+XStrontianite:           9.9897e-01 
+XCa:                     4.0405e-02 
+XSr:                     9.5960e-01 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -8348,11 +8348,11 @@ Misc 2:                  8.5786e-01
 Simulation number:                6 
 Reaction step number:            95 
 SrCO3 added:             9.5000e+00 
-Log Sigma pi:           -9.2516e+00 
-XAragonite:              1.0830e-03 
-XStrontianite:           9.9892e-01 
-XCa:                     4.4305e-02 
-XSr:                     9.5569e-01 
+Log Sigma pi:           -9.2526e+00 
+XAragonite:              1.0239e-03 
+XStrontianite:           9.9898e-01 
+XCa:                     4.0003e-02 
+XSr:                     9.6000e-01 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -8361,11 +8361,11 @@ Misc 2:                  8.5786e-01
 Simulation number:                6 
 Reaction step number:            96 
 SrCO3 added:             9.6000e+00 
-Log Sigma pi:           -9.2518e+00 
-XAragonite:              1.0720e-03 
-XStrontianite:           9.9893e-01 
-XCa:                     4.3871e-02 
-XSr:                     9.5613e-01 
+Log Sigma pi:           -9.2528e+00 
+XAragonite:              1.0135e-03 
+XStrontianite:           9.9899e-01 
+XCa:                     3.9609e-02 
+XSr:                     9.6039e-01 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -8374,11 +8374,11 @@ Misc 2:                  8.5786e-01
 Simulation number:                6 
 Reaction step number:            97 
 SrCO3 added:             9.7000e+00 
-Log Sigma pi:           -9.2519e+00 
-XAragonite:              1.0612e-03 
-XStrontianite:           9.9894e-01 
-XCa:                     4.3445e-02 
-XSr:                     9.5656e-01 
+Log Sigma pi:           -9.2530e+00 
+XAragonite:              1.0032e-03 
+XStrontianite:           9.9900e-01 
+XCa:                     3.9222e-02 
+XSr:                     9.6078e-01 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -8387,11 +8387,11 @@ Misc 2:                  8.5786e-01
 Simulation number:                6 
 Reaction step number:            98 
 SrCO3 added:             9.8000e+00 
-Log Sigma pi:           -9.2521e+00 
-XAragonite:              1.0506e-03 
-XStrontianite:           9.9895e-01 
-XCa:                     4.3027e-02 
-XSr:                     9.5697e-01 
+Log Sigma pi:           -9.2531e+00 
+XAragonite:              9.9320e-04 
+XStrontianite:           9.9901e-01 
+XCa:                     3.8843e-02 
+XSr:                     9.6116e-01 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -8400,11 +8400,11 @@ Misc 2:                  8.5786e-01
 Simulation number:                6 
 Reaction step number:            99 
 SrCO3 added:             9.9000e+00 
-Log Sigma pi:           -9.2523e+00 
-XAragonite:              1.0402e-03 
-XStrontianite:           9.9896e-01 
-XCa:                     4.2617e-02 
-XSr:                     9.5738e-01 
+Log Sigma pi:           -9.2533e+00 
+XAragonite:              9.8336e-04 
+XStrontianite:           9.9902e-01 
+XCa:                     3.8472e-02 
+XSr:                     9.6153e-01 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
@@ -8413,11 +8413,11 @@ Misc 2:                  8.5786e-01
 Simulation number:                6 
 Reaction step number:           100 
 SrCO3 added:                     10 
-Log Sigma pi:           -9.2525e+00 
-XAragonite:              1.0300e-03 
-XStrontianite:           9.9897e-01 
-XCa:                     4.2215e-02 
-XSr:                     9.5778e-01 
+Log Sigma pi:           -9.2535e+00 
+XAragonite:              9.7371e-04 
+XStrontianite:           9.9903e-01 
+XCa:                     3.8107e-02 
+XSr:                     9.6189e-01 
 Misc 1:                  4.8032e-03 
 Misc 2:                  8.5786e-01 
 
diff --git a/ex10.sel b/ex10.sel
index 4d715b9c..447aec12 100644
--- a/ex10.sel
+++ b/ex10.sel
@@ -1,621 +1,621 @@
     reaction	  lg_SigmaPi	      X_Arag	    X_Stront	     X_Ca_aq	     X_Sr_aq	   mol_Misc1	   mol_Misc2	    mol_Arag	  mol_Stront	
-  1.0000e-05	 -8.3356e+00	  9.9996e-01	  4.2174e-05	  9.9905e-01	  9.5081e-04	  1.0000e-10	  1.0000e-10	  6.5452e-06	  2.7605e-10	
-  2.0000e-05	 -8.3352e+00	  9.9992e-01	  8.4457e-05	  9.9810e-01	  1.9009e-03	  1.0000e-10	  1.0000e-10	  1.3088e-05	  1.1055e-09	
-  3.0000e-05	 -8.3348e+00	  9.9987e-01	  1.2685e-04	  9.9715e-01	  2.8504e-03	  1.0000e-10	  1.0000e-10	  1.9629e-05	  2.4903e-09	
-  4.0000e-05	 -8.3345e+00	  9.9983e-01	  1.6936e-04	  9.9620e-01	  3.7992e-03	  1.0000e-10	  1.0000e-10	  2.6168e-05	  4.4324e-09	
-  5.0000e-05	 -8.3341e+00	  9.9979e-01	  2.1197e-04	  9.9525e-01	  4.7473e-03	  1.0000e-10	  1.0000e-10	  3.2705e-05	  6.9339e-09	
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+  7.9000e+00	 -9.2490e+00	  1.2264e-03	  9.9877e-01	  4.7577e-02	  9.5242e-01	  1.0000e-10	  1.0000e-10	  9.6949e-03	  7.8953e+00	
+  8.0000e+00	 -9.2493e+00	  1.2114e-03	  9.9879e-01	  4.7021e-02	  9.5298e-01	  1.0000e-10	  1.0000e-10	  9.6977e-03	  7.9953e+00	
+  8.1000e+00	 -9.2496e+00	  1.1968e-03	  9.9880e-01	  4.6477e-02	  9.5352e-01	  1.0000e-10	  1.0000e-10	  9.7004e-03	  8.0953e+00	
+  8.2000e+00	 -9.2498e+00	  1.1826e-03	  9.9882e-01	  4.5946e-02	  9.5405e-01	  1.0000e-10	  1.0000e-10	  9.7030e-03	  8.1953e+00	
+  8.3000e+00	 -9.2501e+00	  1.1686e-03	  9.9883e-01	  4.5427e-02	  9.5457e-01	  1.0000e-10	  1.0000e-10	  9.7056e-03	  8.2953e+00	
+  8.4000e+00	 -9.2503e+00	  1.1550e-03	  9.9884e-01	  4.4919e-02	  9.5508e-01	  1.0000e-10	  1.0000e-10	  9.7081e-03	  8.3953e+00	
+  8.5000e+00	 -9.2505e+00	  1.1418e-03	  9.9886e-01	  4.4423e-02	  9.5558e-01	  1.0000e-10	  1.0000e-10	  9.7106e-03	  8.4953e+00	
+  8.6000e+00	 -9.2508e+00	  1.1288e-03	  9.9887e-01	  4.3937e-02	  9.5606e-01	  1.0000e-10	  1.0000e-10	  9.7130e-03	  8.5953e+00	
+  8.7000e+00	 -9.2510e+00	  1.1161e-03	  9.9888e-01	  4.3462e-02	  9.5654e-01	  1.0000e-10	  1.0000e-10	  9.7154e-03	  8.6953e+00	
+  8.8000e+00	 -9.2512e+00	  1.1037e-03	  9.9890e-01	  4.2997e-02	  9.5700e-01	  1.0000e-10	  1.0000e-10	  9.7177e-03	  8.7953e+00	
+  8.9000e+00	 -9.2514e+00	  1.0915e-03	  9.9891e-01	  4.2542e-02	  9.5746e-01	  1.0000e-10	  1.0000e-10	  9.7200e-03	  8.8953e+00	
+  9.0000e+00	 -9.2516e+00	  1.0796e-03	  9.9892e-01	  4.2097e-02	  9.5790e-01	  1.0000e-10	  1.0000e-10	  9.7222e-03	  8.9953e+00	
+  9.1000e+00	 -9.2518e+00	  1.0680e-03	  9.9893e-01	  4.1661e-02	  9.5834e-01	  1.0000e-10	  1.0000e-10	  9.7244e-03	  9.0953e+00	
+  9.2000e+00	 -9.2520e+00	  1.0566e-03	  9.9894e-01	  4.1234e-02	  9.5877e-01	  1.0000e-10	  1.0000e-10	  9.7265e-03	  9.1953e+00	
+  9.3000e+00	 -9.2522e+00	  1.0455e-03	  9.9895e-01	  4.0815e-02	  9.5919e-01	  1.0000e-10	  1.0000e-10	  9.7286e-03	  9.2953e+00	
+  9.4000e+00	 -9.2524e+00	  1.0346e-03	  9.9897e-01	  4.0405e-02	  9.5960e-01	  1.0000e-10	  1.0000e-10	  9.7306e-03	  9.3953e+00	
+  9.5000e+00	 -9.2526e+00	  1.0239e-03	  9.9898e-01	  4.0003e-02	  9.6000e-01	  1.0000e-10	  1.0000e-10	  9.7326e-03	  9.4953e+00	
+  9.6000e+00	 -9.2528e+00	  1.0135e-03	  9.9899e-01	  3.9609e-02	  9.6039e-01	  1.0000e-10	  1.0000e-10	  9.7346e-03	  9.5953e+00	
+  9.7000e+00	 -9.2530e+00	  1.0032e-03	  9.9900e-01	  3.9222e-02	  9.6078e-01	  1.0000e-10	  1.0000e-10	  9.7365e-03	  9.6953e+00	
+  9.8000e+00	 -9.2531e+00	  9.9320e-04	  9.9901e-01	  3.8843e-02	  9.6116e-01	  1.0000e-10	  1.0000e-10	  9.7384e-03	  9.7953e+00	
+  9.9000e+00	 -9.2533e+00	  9.8336e-04	  9.9902e-01	  3.8472e-02	  9.6153e-01	  1.0000e-10	  1.0000e-10	  9.7402e-03	  9.8953e+00	
+  1.0000e+01	 -9.2535e+00	  9.7371e-04	  9.9903e-01	  3.8107e-02	  9.6189e-01	  1.0000e-10	  1.0000e-10	  9.7420e-03	  9.9953e+00	
diff --git a/ex11.out b/ex11.out
index c9af3143..c9b25c64 100644
--- a/ex11.out
+++ b/ex11.out
@@ -13,7 +13,7 @@ Reading data base.
 	EXCHANGE_SPECIES
 	SURFACE_MASTER_SPECIES
 	SURFACE_SPECIES
-	CALCULATE_VALUES
+	MEAN_GAMMAS
 	RATES
 	END
 ------------------------------------
diff --git a/ex12.out b/ex12.out
index 0a1b776d..3ce78bc9 100644
--- a/ex12.out
+++ b/ex12.out
@@ -13,7 +13,7 @@ Reading data base.
 	EXCHANGE_SPECIES
 	SURFACE_MASTER_SPECIES
 	SURFACE_SPECIES
-	CALCULATE_VALUES
+	MEAN_GAMMAS
 	RATES
 	END
 ------------------------------------
diff --git a/ex12a.out b/ex12a.out
index 7f886c42..f8fc81e7 100644
--- a/ex12a.out
+++ b/ex12a.out
@@ -13,7 +13,7 @@ Reading data base.
 	EXCHANGE_SPECIES
 	SURFACE_MASTER_SPECIES
 	SURFACE_SPECIES
-	CALCULATE_VALUES
+	MEAN_GAMMAS
 	RATES
 	END
 ------------------------------------
diff --git a/ex13a.out b/ex13a.out
index 65c5d82a..566b957b 100644
--- a/ex13a.out
+++ b/ex13a.out
@@ -13,7 +13,7 @@ Reading data base.
 	EXCHANGE_SPECIES
 	SURFACE_MASTER_SPECIES
 	SURFACE_SPECIES
-	CALCULATE_VALUES
+	MEAN_GAMMAS
 	RATES
 	END
 ------------------------------------
diff --git a/ex13ac.out b/ex13ac.out
index 7f601aa2..6d99ba6b 100644
--- a/ex13ac.out
+++ b/ex13ac.out
@@ -13,7 +13,7 @@ Reading data base.
 	EXCHANGE_SPECIES
 	SURFACE_MASTER_SPECIES
 	SURFACE_SPECIES
-	CALCULATE_VALUES
+	MEAN_GAMMAS
 	RATES
 	END
 ------------------------------------
diff --git a/ex13b.out b/ex13b.out
index 229de687..83257bbb 100644
--- a/ex13b.out
+++ b/ex13b.out
@@ -13,7 +13,7 @@ Reading data base.
 	EXCHANGE_SPECIES
 	SURFACE_MASTER_SPECIES
 	SURFACE_SPECIES
-	CALCULATE_VALUES
+	MEAN_GAMMAS
 	RATES
 	END
 ------------------------------------
diff --git a/ex13c.out b/ex13c.out
index 5bbf0c8a..5102e6e4 100644
--- a/ex13c.out
+++ b/ex13c.out
@@ -13,7 +13,7 @@ Reading data base.
 	EXCHANGE_SPECIES
 	SURFACE_MASTER_SPECIES
 	SURFACE_SPECIES
-	CALCULATE_VALUES
+	MEAN_GAMMAS
 	RATES
 	END
 ------------------------------------
diff --git a/ex14.out b/ex14.out
index 28655381..71a465f4 100644
--- a/ex14.out
+++ b/ex14.out
@@ -13,7 +13,7 @@ Reading data base.
 	EXCHANGE_SPECIES
 	SURFACE_MASTER_SPECIES
 	SURFACE_SPECIES
-	CALCULATE_VALUES
+	MEAN_GAMMAS
 	RATES
 	END
 ------------------------------------
@@ -88,21 +88,21 @@ Initial solution 1.	Brine
 
                                        pH  =   5.713    
                                        pe  =  14.962      Equilibrium with O2(g)
-      Specific Conductance (µS/cm,  25°C)  = 243034
-                          Density (g/cm³)  =   1.21640
-                               Volume (L)  =   1.13690
-                        Viscosity (mPa s)  =   1.95436
+      Specific Conductance (µS/cm,  25°C)  = 243000
+                          Density (g/cm³)  =   1.21629
+                               Volume (L)  =   1.13700
+                        Viscosity (mPa s)  =   1.95441
                         Activity of water  =   0.785
-                 Ionic strength (mol/kgw)  =   7.269e+00
+                 Ionic strength (mol/kgw)  =   7.270e+00
                        Mass of water (kg)  =   1.000e+00
-                 Total alkalinity (eq/kg)  =   3.726e-03
+                 Total alkalinity (eq/kg)  =   3.608e-03
                        Total CO2 (mol/kg)  =   3.960e-03
                          Temperature (°C)  =  25.00
-                  Electrical balance (eq)  =  -2.013e-15
+                  Electrical balance (eq)  =  -3.249e-13
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  11
-                                  Total H  = 1.110162e+02
-                                  Total O  = 5.553686e+01
+                               Iterations  =  14
+                                  Total H  = 1.110160e+02
+                                  Total O  = 5.553674e+01
 
 ----------------------------Distribution of species----------------------------
 
@@ -114,79 +114,79 @@ Initial solution 1.	Brine
    H2O             5.551e+01   7.846e-01     1.744    -0.105     0.000     18.07
 As            2.500e-08
    H2AsO4-         2.498e-08   1.374e-07    -7.602    -6.862     0.740     (0)  
-   H3AsO4          8.668e-12   4.622e-11   -11.062   -10.335     0.727     (0)  
-   HAsO4-2         8.511e-12   7.778e-09   -11.070    -8.109     2.961     (0)  
-   AsO4-3          2.766e-21   1.270e-14   -20.558   -13.896     6.662     (0)  
+   H3AsO4          8.669e-12   4.623e-11   -11.062   -10.335     0.727     (0)  
+   HAsO4-2         8.507e-12   7.779e-09   -11.070    -8.109     2.961     (0)  
+   AsO4-3          2.763e-21   1.270e-14   -20.559   -13.896     6.663     (0)  
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -144.675  -143.948     0.727     35.46
+   CH4             0.000e+00   0.000e+00  -144.496  -143.769     0.727     35.46
 C(4)          3.960e-03
-   CaHCO3+         1.902e-03   1.152e-03    -2.721    -2.939    -0.218     10.08
-   MgHCO3+         1.562e-03   7.781e-04    -2.806    -3.109    -0.303      6.01
-   CO2             2.334e-04   7.045e-04    -3.632    -3.152     0.480     34.43
-   HCO3-           2.195e-04   1.270e-04    -3.659    -3.896    -0.238     37.32
-   NaHCO3          4.169e-05   1.186e-03    -4.380    -2.926     1.454     31.73
-   CaCO3           6.889e-07   3.674e-06    -6.162    -5.435     0.727    -14.60
-   MgCO3           2.882e-07   1.537e-06    -6.540    -5.813     0.727    -17.09
-   CO3-2           2.748e-08   3.075e-09    -7.561    -8.512    -0.951     10.19
-   (CO2)2          1.709e-09   9.111e-09    -8.767    -8.040     0.727     68.87
+   MgHCO3+         2.344e-03   1.167e-03    -2.630    -2.933    -0.303      6.01
+   CaHCO3+         8.690e-04   5.263e-04    -3.061    -3.279    -0.218    123.05
+   CO2             3.518e-04   1.062e-03    -3.454    -2.974     0.480     34.43
+   HCO3-           3.309e-04   1.914e-04    -3.480    -3.718    -0.238     37.32
+   NaHCO3          6.284e-05   1.787e-03    -4.202    -2.748     1.454     31.73
+   CaCO3           1.041e-06   5.551e-06    -5.983    -5.256     0.727    -14.60
+   MgCO3           4.324e-07   2.306e-06    -6.364    -5.637     0.727    -17.09
+   CO3-2           4.143e-08   4.635e-09    -7.383    -8.334    -0.951     10.19
+   (CO2)2          3.882e-09   2.070e-08    -8.411    -7.684     0.727     68.87
 Ca            4.655e-01
-   Ca+2            4.633e-01   7.112e-01    -0.334    -0.148     0.186    -13.79
-   CaHCO3+         1.902e-03   1.152e-03    -2.721    -2.939    -0.218     10.08
-   CaSO4           3.220e-04   1.717e-03    -3.492    -2.765     0.727      7.50
-   CaCO3           6.889e-07   3.674e-06    -6.162    -5.435     0.727    -14.60
-   CaOH+           8.698e-09   4.782e-08    -8.061    -7.320     0.740     (0)  
-   CaHSO4+         3.975e-09   2.186e-08    -8.401    -7.660     0.740     (0)  
+   Ca+2            4.643e-01   7.129e-01    -0.333    -0.147     0.186    -13.79
+   CaHCO3+         8.690e-04   5.263e-04    -3.061    -3.279    -0.218    123.05
+   CaSO4           3.227e-04   1.721e-03    -3.491    -2.764     0.727      7.50
+   CaCO3           1.041e-06   5.551e-06    -5.983    -5.256     0.727    -14.60
+   CaOH+           8.717e-09   4.794e-08    -8.060    -7.319     0.740     (0)  
+   CaHSO4+         3.984e-09   2.191e-08    -8.400    -7.659     0.740     (0)  
 Cl            6.642e+00
    Cl-             6.642e+00   4.165e+00     0.822     0.620    -0.203     20.27
-   HCl             2.239e-09   2.778e-06    -8.650    -5.556     3.094     (0)  
+   HCl             2.238e-09   2.778e-06    -8.650    -5.556     3.094     (0)  
 H(0)          0.000e+00
    H2              0.000e+00   0.000e+00   -45.226   -44.499     0.727     28.61
 Mg            1.609e-01
-   Mg+2            1.593e-01   5.238e-01    -0.798    -0.281     0.517    -17.22
-   MgHCO3+         1.562e-03   7.781e-04    -2.806    -3.109    -0.303      6.01
-   MgSO4           6.548e-05   1.862e-03    -4.184    -2.730     1.454     -7.92
-   MgOH+           1.231e-06   7.705e-07    -5.910    -6.113    -0.204     (0)  
-   MgCO3           2.882e-07   1.537e-06    -6.540    -5.813     0.727    -17.09
-   Mg(SO4)2-2      2.202e-07   8.328e-08    -6.657    -7.079    -0.422     54.97
+   Mg+2            1.585e-01   5.213e-01    -0.800    -0.283     0.517    -17.22
+   MgHCO3+         2.344e-03   1.167e-03    -2.630    -2.933    -0.303      6.01
+   MgSO4           6.515e-05   1.853e-03    -4.186    -2.732     1.454     -7.92
+   MgOH+           1.225e-06   7.669e-07    -5.912    -6.115    -0.204     (0)  
+   MgCO3           4.324e-07   2.306e-06    -6.364    -5.637     0.727    -17.09
+   Mg(SO4)2-2      2.191e-07   8.286e-08    -6.659    -7.082    -0.422     54.97
 Na            5.402e+00
    Na+             5.398e+00   1.072e+01     0.732     1.030     0.298      1.52
-   NaSO4-          4.064e-03   2.370e-03    -2.391    -2.625    -0.234     35.76
-   NaHCO3          4.169e-05   1.186e-03    -4.380    -2.926     1.454     31.73
+   NaSO4-          4.063e-03   2.370e-03    -2.391    -2.625    -0.234     35.76
+   NaHCO3          6.284e-05   1.787e-03    -4.202    -2.748     1.454     31.73
    NaOH            8.245e-19   4.397e-18   -18.084   -17.357     0.727     (0)  
-O(0)          9.587e-05
+O(0)          9.585e-05
    O2              4.793e-05   2.556e-04    -4.319    -3.592     0.727     30.40
 S(-2)         0.000e+00
    H2S             0.000e+00   0.000e+00  -141.404  -140.677     0.727     36.27
    HS-             0.000e+00   0.000e+00  -141.570  -141.905    -0.335     23.12
    S-2             0.000e+00   0.000e+00  -148.097  -149.110    -1.013     (0)  
-   (H2S)2          0.000e+00   0.000e+00  -283.358  -282.631     0.727     30.09
+   (H2S)2          0.000e+00   0.000e+00  -283.359  -282.632     0.727     30.09
 S(6)          4.725e-03
-   NaSO4-          4.064e-03   2.370e-03    -2.391    -2.625    -0.234     35.76
-   CaSO4           3.220e-04   1.717e-03    -3.492    -2.765     0.727      7.50
-   SO4-2           2.735e-04   1.358e-05    -3.563    -4.867    -1.304     85.83
-   MgSO4           6.548e-05   1.862e-03    -4.184    -2.730     1.454     -7.92
-   Mg(SO4)2-2      2.202e-07   8.328e-08    -6.657    -7.079    -0.422     54.97
-   CaHSO4+         3.975e-09   2.186e-08    -8.401    -7.660     0.740     (0)  
-   HSO4-           4.649e-10   2.556e-09    -9.333    -8.592     0.740     42.16
+   NaSO4-          4.063e-03   2.370e-03    -2.391    -2.625    -0.234     35.76
+   CaSO4           3.227e-04   1.721e-03    -3.491    -2.764     0.727      7.50
+   SO4-2           2.734e-04   1.358e-05    -3.563    -4.867    -1.304     85.83
+   MgSO4           6.515e-05   1.853e-03    -4.186    -2.732     1.454     -7.92
+   Mg(SO4)2-2      2.191e-07   8.286e-08    -6.659    -7.082    -0.422     54.97
+   CaHSO4+         3.984e-09   2.191e-08    -8.400    -7.659     0.740     (0)  
+   HSO4-           4.648e-10   2.556e-09    -9.333    -8.592     0.740     42.16
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
-  Anhydrite        -0.74     -5.02   -4.28  CaSO4
-  Aragonite        -0.32     -8.66   -8.34  CaCO3
-  Calcite          -0.18     -8.66   -8.48  CaCO3
-  CH4(g)         -141.15   -143.95   -2.80  CH4
-  CO2(g)           -1.68     -3.15   -1.47  CO2
-  Dolomite         -0.37    -17.45  -17.08  CaMg(CO3)2
+  Anhydrite        -0.74     -5.01   -4.28  CaSO4
+  Aragonite        -0.14     -8.48   -8.34  CaCO3
+  Calcite          -0.00     -8.48   -8.48  CaCO3
+  CH4(g)         -140.97   -143.77   -2.80  CH4
+  CO2(g)           -1.51     -2.97   -1.47  CO2
+  Dolomite         -0.01    -17.10  -17.08  CaMg(CO3)2
   Epsomite         -4.15     -5.89   -1.74  MgSO4:7H2O
-  Gypsum           -0.64     -5.23   -4.58  CaSO4:2H2O
+  Gypsum           -0.64     -5.22   -4.58  CaSO4:2H2O
   H2(g)           -41.40    -44.50   -3.10  H2
   H2O(g)           -1.61     -0.11    1.50  H2O
   H2S(g)         -139.68   -147.62   -7.94  H2S
   Halite            0.08      1.65    1.57  NaCl
-  Hexahydrite      -4.21     -5.78   -1.57  MgSO4:6H2O
-  Kieserite        -4.09     -5.25   -1.16  MgSO4:H2O
+  Hexahydrite      -4.22     -5.78   -1.57  MgSO4:6H2O
+  Kieserite        -4.09     -5.26   -1.16  MgSO4:H2O
   Mirabilite       -2.62     -3.86   -1.24  Na2SO4:10H2O
   O2(g)            -0.70     -3.59   -2.89  O2	 Pressure   0.2 atm, phi 1.000
   Sulfur         -104.21    -99.33    4.88  S
@@ -230,105 +230,105 @@ Using pure phase assemblage 1.
                                                       Moles in assemblage
 Phase               SI  log IAP  log K(T, P)   Initial       Final       Delta
 
-Calcite           0.00    -8.48     -8.48    1.000e-01   1.049e-01   4.857e-03
-Dolomite          0.00   -17.08    -17.08    1.600e+00   1.598e+00  -2.464e-03
+Calcite           0.00    -8.48     -8.48    1.000e-01   1.065e-01   6.536e-03
+Dolomite          0.00   -17.08    -17.08    1.600e+00   1.597e+00  -3.272e-03
 
 -----------------------------Solution composition------------------------------
 
 	Elements           Molality       Moles
 
 	As                2.500e-08   2.500e-08
-	C                 4.032e-03   4.032e-03
-	Ca                4.631e-01   4.631e-01
+	C                 3.968e-03   3.968e-03
+	Ca                4.622e-01   4.622e-01
 	Cl                6.642e+00   6.642e+00
-	Mg                1.634e-01   1.634e-01
+	Mg                1.642e-01   1.642e-01
 	Na                5.402e+00   5.402e+00
 	S                 4.725e-03   4.725e-03
 
 ----------------------------Description of solution----------------------------
 
-                                       pH  =   5.881      Charge balance
-                                       pe  =  14.794      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  25°C)  = 242989
-                          Density (g/cm³)  =   1.21638
-                               Volume (L)  =   1.13689
-                        Viscosity (mPa s)  =   1.95471
+                                       pH  =   5.720      Charge balance
+                                       pe  =  14.955      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm,  25°C)  = 242937
+                          Density (g/cm³)  =   1.21626
+                               Volume (L)  =   1.13699
+                        Viscosity (mPa s)  =   1.95490
                         Activity of water  =   0.785
-                 Ionic strength (mol/kgw)  =   7.269e+00
+                 Ionic strength (mol/kgw)  =   7.270e+00
                        Mass of water (kg)  =   1.000e+00
-                 Total alkalinity (eq/kg)  =   3.869e-03
-                       Total CO2 (mol/kg)  =   4.032e-03
+                 Total alkalinity (eq/kg)  =   3.625e-03
+                       Total CO2 (mol/kg)  =   3.968e-03
                          Temperature (°C)  =  25.00
-                  Electrical balance (eq)  =   8.401e-13
+                  Electrical balance (eq)  =   3.117e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
-                               Iterations  =   3
-                                  Total H  = 1.110162e+02
-                                  Total O  = 5.553708e+01
+                               Iterations  =   2
+                                  Total H  = 1.110160e+02
+                                  Total O  = 5.553677e+01
 
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
    Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
-   H+              1.872e-06   1.315e-06    -5.728    -5.881    -0.153      0.00
-   OH-             1.307e-08   6.038e-09    -7.884    -8.219    -0.335      6.33
+   H+              2.712e-06   1.905e-06    -5.567    -5.720    -0.153      0.00
+   OH-             9.023e-09   4.168e-09    -8.045    -8.380    -0.335      6.33
    H2O             5.551e+01   7.846e-01     1.744    -0.105     0.000     18.07
 As            2.500e-08
    H2AsO4-         2.498e-08   1.374e-07    -7.602    -6.862     0.740     (0)  
-   HAsO4-2         1.253e-11   1.145e-08   -10.902    -7.941     2.961     (0)  
-   H3AsO4          5.887e-12   3.139e-11   -11.230   -10.503     0.727     (0)  
-   AsO4-3          5.997e-21   2.753e-14   -20.222   -13.560     6.662     (0)  
+   HAsO4-2         8.646e-12   7.906e-09   -11.063    -8.102     2.961     (0)  
+   H3AsO4          8.529e-12   4.549e-11   -11.069   -10.342     0.727     (0)  
+   AsO4-3          2.854e-21   1.312e-14   -20.545   -13.882     6.663     (0)  
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -144.828  -144.101     0.727     35.46
-C(4)          4.032e-03
-   CaHCO3+         1.956e-03   1.185e-03    -2.709    -2.926    -0.218     10.08
-   MgHCO3+         1.640e-03   8.166e-04    -2.785    -3.088    -0.303      6.01
-   HCO3-           2.270e-04   1.313e-04    -3.644    -3.882    -0.238     37.31
-   CO2             1.639e-04   4.948e-04    -3.785    -3.306     0.480     34.43
-   NaHCO3          4.311e-05   1.226e-03    -4.365    -2.912     1.454     31.73
+   CH4             0.000e+00   0.000e+00  -144.506  -143.780     0.727     35.46
+C(4)          3.968e-03
+   MgHCO3+         2.375e-03   1.183e-03    -2.624    -2.927    -0.303      6.01
+   CaHCO3+         8.569e-04   5.189e-04    -3.067    -3.285    -0.218    123.05
+   CO2             3.437e-04   1.038e-03    -3.464    -2.984     0.480     34.43
+   HCO3-           3.286e-04   1.901e-04    -3.483    -3.721    -0.238     37.32
+   NaHCO3          6.240e-05   1.775e-03    -4.205    -2.751     1.454     31.73
    CaCO3           1.043e-06   5.563e-06    -5.982    -5.255     0.727    -14.60
    MgCO3           4.453e-07   2.375e-06    -6.351    -5.624     0.727    -17.09
-   CO3-2           4.184e-08   4.681e-09    -7.378    -8.330    -0.951     10.19
-   (CO2)2          8.427e-10   4.494e-09    -9.074    -8.347     0.727     68.87
-Ca            4.631e-01
-   Ca+2            4.608e-01   7.074e-01    -0.336    -0.150     0.186    -13.79
-   CaHCO3+         1.956e-03   1.185e-03    -2.709    -2.926    -0.218     10.08
-   CaSO4           3.204e-04   1.708e-03    -3.494    -2.767     0.727      7.50
+   CO3-2           4.181e-08   4.678e-09    -7.379    -8.330    -0.951     10.19
+   (CO2)2          3.706e-09   1.976e-08    -8.431    -7.704     0.727     68.87
+Ca            4.622e-01
+   Ca+2            4.611e-01   7.079e-01    -0.336    -0.150     0.186    -13.79
+   CaHCO3+         8.569e-04   5.189e-04    -3.067    -3.285    -0.218    123.05
+   CaSO4           3.205e-04   1.709e-03    -3.494    -2.767     0.727      7.50
    CaCO3           1.043e-06   5.563e-06    -5.982    -5.255     0.727    -14.60
-   CaOH+           1.274e-08   7.004e-08    -7.895    -7.155     0.740     (0)  
-   CaHSO4+         2.686e-09   1.477e-08    -8.571    -7.831     0.740     (0)  
+   CaOH+           8.798e-09   4.838e-08    -8.056    -7.315     0.740     (0)  
+   CaHSO4+         3.893e-09   2.141e-08    -8.410    -7.669     0.740     (0)  
 Cl            6.642e+00
    Cl-             6.642e+00   4.165e+00     0.822     0.620    -0.203     20.27
-   HCl             1.521e-09   1.887e-06    -8.818    -5.724     3.094     (0)  
+   HCl             2.202e-09   2.734e-06    -8.657    -5.563     3.094     (0)  
 H(0)          0.000e+00
    H2              0.000e+00   0.000e+00   -45.226   -44.499     0.727     28.61
-Mg            1.634e-01
-   Mg+2            1.617e-01   5.316e-01    -0.791    -0.274     0.517    -17.22
-   MgHCO3+         1.640e-03   8.166e-04    -2.785    -3.088    -0.303      6.01
-   MgSO4           6.648e-05   1.890e-03    -4.177    -2.723     1.454     -7.92
-   MgOH+           1.840e-06   1.151e-06    -5.735    -5.939    -0.204     (0)  
+Mg            1.642e-01
+   Mg+2            1.617e-01   5.320e-01    -0.791    -0.274     0.517    -17.22
+   MgHCO3+         2.375e-03   1.183e-03    -2.624    -2.927    -0.303      6.01
+   MgSO4           6.650e-05   1.891e-03    -4.177    -2.723     1.454     -7.92
+   MgOH+           1.271e-06   7.954e-07    -5.896    -6.099    -0.204     (0)  
    MgCO3           4.453e-07   2.375e-06    -6.351    -5.624     0.727    -17.09
-   Mg(SO4)2-2      2.236e-07   8.455e-08    -6.651    -7.073    -0.422     54.97
+   Mg(SO4)2-2      2.237e-07   8.458e-08    -6.650    -7.073    -0.422     54.97
 Na            5.402e+00
    Na+             5.398e+00   1.072e+01     0.732     1.030     0.298      1.52
    NaSO4-          4.064e-03   2.370e-03    -2.391    -2.625    -0.234     35.76
-   NaHCO3          4.311e-05   1.226e-03    -4.365    -2.912     1.454     31.73
-   NaOH            1.214e-18   6.474e-18   -17.916   -17.189     0.727     (0)  
-O(0)          9.587e-05
+   NaHCO3          6.240e-05   1.775e-03    -4.205    -2.751     1.454     31.73
+   NaOH            8.380e-19   4.469e-18   -18.077   -17.350     0.727     (0)  
+O(0)          9.585e-05
    O2              4.793e-05   2.556e-04    -4.319    -3.592     0.727     30.40
 S(-2)         0.000e+00
-   HS-             0.000e+00   0.000e+00  -141.738  -142.073    -0.335     23.12
-   H2S             0.000e+00   0.000e+00  -141.739  -141.013     0.727     36.27
+   H2S             0.000e+00   0.000e+00  -141.418  -140.691     0.727     36.27
+   HS-             0.000e+00   0.000e+00  -141.577  -141.912    -0.335     23.12
    S-2             0.000e+00   0.000e+00  -148.097  -149.110    -1.013     (0)  
-   (H2S)2          0.000e+00   0.000e+00  -284.030  -283.303     0.727     30.09
+   (H2S)2          0.000e+00   0.000e+00  -283.387  -282.660     0.727     30.09
 S(6)          4.725e-03
    NaSO4-          4.064e-03   2.370e-03    -2.391    -2.625    -0.234     35.76
-   CaSO4           3.204e-04   1.708e-03    -3.494    -2.767     0.727      7.50
+   CaSO4           3.205e-04   1.709e-03    -3.494    -2.767     0.727      7.50
    SO4-2           2.735e-04   1.358e-05    -3.563    -4.867    -1.304     85.83
-   MgSO4           6.648e-05   1.890e-03    -4.177    -2.723     1.454     -7.92
-   Mg(SO4)2-2      2.236e-07   8.455e-08    -6.651    -7.073    -0.422     54.97
-   CaHSO4+         2.686e-09   1.477e-08    -8.571    -7.831     0.740     (0)  
-   HSO4-           3.158e-10   1.737e-09    -9.501    -8.760     0.740     42.16
+   MgSO4           6.650e-05   1.891e-03    -4.177    -2.723     1.454     -7.92
+   Mg(SO4)2-2      2.237e-07   8.458e-08    -6.650    -7.073    -0.422     54.97
+   CaHSO4+         3.893e-09   2.141e-08    -8.410    -7.669     0.740     (0)  
+   HSO4-           4.574e-10   2.515e-09    -9.340    -8.599     0.740     42.16
 
 ------------------------------Saturation indices-------------------------------
 
@@ -337,20 +337,20 @@ S(6)          4.725e-03
   Anhydrite        -0.74     -5.02   -4.28  CaSO4
   Aragonite        -0.14     -8.48   -8.34  CaCO3
   Calcite           0.00     -8.48   -8.48  CaCO3
-  CH4(g)         -141.30   -144.10   -2.80  CH4
-  CO2(g)           -1.84     -3.31   -1.47  CO2
+  CH4(g)         -140.98   -143.78   -2.80  CH4
+  CO2(g)           -1.52     -2.98   -1.47  CO2
   Dolomite          0.00    -17.08  -17.08  CaMg(CO3)2
   Epsomite         -4.14     -5.88   -1.74  MgSO4:7H2O
   Gypsum           -0.65     -5.23   -4.58  CaSO4:2H2O
   H2(g)           -41.40    -44.50   -3.10  H2
   H2O(g)           -1.61     -0.11    1.50  H2O
-  H2S(g)         -140.02   -147.95   -7.94  H2S
+  H2S(g)         -139.70   -147.63   -7.94  H2S
   Halite            0.08      1.65    1.57  NaCl
   Hexahydrite      -4.21     -5.77   -1.57  MgSO4:6H2O
   Kieserite        -4.09     -5.25   -1.16  MgSO4:H2O
   Mirabilite       -2.62     -3.86   -1.24  Na2SO4:10H2O
   O2(g)            -0.70     -3.59   -2.89  O2
-  Sulfur         -104.55    -99.66    4.88  S
+  Sulfur         -104.22    -99.34    4.88  S
   Thenardite       -2.51     -2.81   -0.30  Na2SO4
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
@@ -385,8 +385,8 @@ X                1.000e+00 mol
 	Species             Moles      alents      Fraction     Gamma
 
 	NaX               9.010e-01   9.010e-01   9.010e-01     0.298
-	CaX2              4.051e-02   8.102e-02   8.102e-02     0.186
-	MgX2              8.966e-03   1.793e-02   1.793e-02     0.517
+	CaX2              4.053e-02   8.105e-02   8.105e-02     0.186
+	MgX2              8.970e-03   1.794e-02   1.794e-02     0.517
 
 ------------------------------------------------------
 Beginning of initial surface-composition calculations.
@@ -397,11 +397,11 @@ Surface 1.
 Diffuse Double Layer Surface-Complexation Model
 
 Surf          
-	  5.172e-02  Surface charge, eq
-	  2.772e-01  sigma, C/m²
-	  4.066e-02  psi, V
-	 -1.583e+00  -F*psi/RT
-	  2.054e-01  exp(-F*psi/RT)
+	  5.630e-02  Surface charge, eq
+	  3.018e-01  sigma, C/m²
+	  4.360e-02  psi, V
+	 -1.697e+00  -F*psi/RT
+	  1.832e-01  exp(-F*psi/RT)
 	  6.000e+02  specific area, m²/g
 	  1.800e+04  m² for   3.000e+01 g
 
@@ -411,12 +411,12 @@ Surf
 	                                   Mole                     Log
 	Species               Moles    Fraction    Molality    Molality
 
-	SurfOH2+          5.669e-02       0.810   5.669e-02      -1.246
-	SurfOH            1.076e-02       0.154   1.076e-02      -1.968
-	SurfOHAsO4-3      1.299e-03       0.019   1.299e-03      -2.886
-	SurfHAsO4-        1.029e-03       0.015   1.029e-03      -2.988
-	SurfH2AsO4        1.754e-04       0.003   1.754e-04      -3.756
-	SurfO-            4.679e-05       0.001   4.679e-05      -4.330
+	SurfOH2+          5.939e-02       0.848   5.939e-02      -1.226
+	SurfOH            8.727e-03       0.125   8.727e-03      -2.059
+	SurfHAsO4-        9.359e-04       0.013   9.359e-04      -3.029
+	SurfOHAsO4-3      7.082e-04       0.010   7.082e-04      -3.150
+	SurfH2AsO4        2.061e-04       0.003   2.061e-04      -3.686
+	SurfO-            2.938e-05       0.000   2.938e-05      -4.532
 
 ------------------
 End of simulation.
@@ -474,7 +474,7 @@ Initial solution 0.	20 x precipitation
                  Total alkalinity (eq/kg)  =  -2.630e-05
                        Total CO2 (mol/kg)  =   1.096e-05
                          Temperature (°C)  =  25.00
-                  Electrical balance (eq)  =   7.480e-16
+                  Electrical balance (eq)  =   1.978e-16
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
                                Iterations  =   9
                                   Total H  = 1.110125e+02
@@ -493,7 +493,7 @@ C(-4)         0.000e+00
 C(4)          1.096e-05
    CO2             1.076e-05   1.076e-05    -4.968    -4.968     0.000     34.43
    HCO3-           1.975e-07   1.906e-07    -6.704    -6.720    -0.016     24.58
-   CaHCO3+         4.061e-10   3.919e-10    -9.391    -9.407    -0.015      9.67
+   CaHCO3+         1.228e-10   1.185e-10    -9.911    -9.926    -0.015    122.64
    MgHCO3+         6.872e-11   6.627e-11   -10.163   -10.179    -0.016      5.48
    NaHCO3          1.957e-11   1.958e-11   -10.708   -10.708     0.000     31.73
    (CO2)2          2.126e-12   2.127e-12   -11.672   -11.672     0.000     68.87
@@ -504,7 +504,7 @@ Ca            1.916e-04
    Ca+2            1.860e-04   1.612e-04    -3.731    -3.793    -0.062    -18.14
    CaSO4           5.634e-06   5.635e-06    -5.249    -5.249     0.000      7.50
    CaHSO4+         9.648e-10   9.304e-10    -9.016    -9.031    -0.016     (0)  
-   CaHCO3+         4.061e-10   3.919e-10    -9.391    -9.407    -0.015      9.67
+   CaHCO3+         1.228e-10   1.185e-10    -9.911    -9.926    -0.015    122.64
    CaOH+           1.104e-12   1.065e-12   -11.957   -11.973    -0.016     (0)  
    CaCO3           9.632e-14   9.634e-14   -13.016   -13.016     0.000    -14.60
 Cl            1.337e-04
@@ -580,100 +580,100 @@ Using pure phase assemblage 0.
                                                       Moles in assemblage
 Phase               SI  log IAP  log K(T, P)   Initial       Final       Delta
 
-CO2(g)           -1.50    -2.97     -1.47    1.000e+01   9.996e+00  -4.073e-03
-Calcite           0.00    -8.48     -8.48    1.000e-01   9.968e-02  -3.160e-04
-Dolomite          0.00   -17.08    -17.08    1.600e+00   1.599e+00  -1.366e-03
+CO2(g)           -1.50    -2.97     -1.47    1.000e+01   9.996e+00  -4.032e-03
+Calcite           0.00    -8.48     -8.48    1.000e-01   9.974e-02  -2.569e-04
+Dolomite          0.00   -17.08    -17.08    1.600e+00   1.599e+00  -1.375e-03
 
 -----------------------------Solution composition------------------------------
 
 	Elements           Molality       Moles
 
-	C                 7.133e-03   7.132e-03
-	Ca                1.874e-03   1.874e-03
+	C                 7.051e-03   7.051e-03
+	Ca                1.824e-03   1.824e-03
 	Cl                1.337e-04   1.337e-04
-	Mg                1.402e-03   1.402e-03
+	Mg                1.411e-03   1.411e-03
 	Na                1.227e-04   1.227e-04
 	S                 2.351e-04   2.351e-04
 
 ----------------------------Description of solution----------------------------
 
-                                       pH  =   7.048      Charge balance
-                                       pe  =  13.574      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  25°C)  = 604
-                          Density (g/cm³)  =   0.99747
+                                       pH  =   7.047      Charge balance
+                                       pe  =  13.576      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm,  25°C)  = 603
+                          Density (g/cm³)  =   0.99746
                                Volume (L)  =   1.00305
                         Viscosity (mPa s)  =   0.89401
                         Activity of water  =   1.000
                  Ionic strength (mol/kgw)  =   9.649e-03
                        Mass of water (kg)  =   9.999e-01
-                 Total alkalinity (eq/kg)  =   6.070e-03
-                       Total CO2 (mol/kg)  =   7.133e-03
+                 Total alkalinity (eq/kg)  =   5.989e-03
+                       Total CO2 (mol/kg)  =   7.051e-03
                          Temperature (°C)  =  25.00
-                  Electrical balance (eq)  =   2.082e-15
+                  Electrical balance (eq)  =   2.051e-15
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
                                Iterations  =   9
                                   Total H  = 1.110125e+02
-                                  Total O  = 5.552498e+01
+                                  Total O  = 5.552478e+01
 
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
    Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
-   OH-             1.254e-07   1.130e-07    -6.902    -6.947    -0.045     -4.04
-   H+              9.790e-08   8.953e-08    -7.009    -7.048    -0.039      0.00
+   OH-             1.250e-07   1.126e-07    -6.903    -6.948    -0.045     -4.04
+   H+              9.823e-08   8.983e-08    -7.008    -7.047    -0.039      0.00
    H2O             5.551e+01   9.998e-01     1.744    -0.000     0.000     18.07
 C(-4)         0.000e+00
    CH4             0.000e+00   0.000e+00  -143.556  -143.555     0.001     35.46
-C(4)          7.133e-03
-   HCO3-           5.895e-03   5.344e-03    -2.230    -2.272    -0.043     24.65
+C(4)          7.051e-03
+   HCO3-           5.875e-03   5.326e-03    -2.231    -2.274    -0.043     24.65
    CO2             1.074e-03   1.076e-03    -2.969    -2.968     0.001     34.43
-   CaHCO3+         8.885e-05   8.066e-05    -4.051    -4.093    -0.042      9.72
-   MgHCO3+         6.157e-05   5.559e-05    -4.211    -4.255    -0.044      5.53
+   MgHCO3+         6.178e-05   5.578e-05    -4.209    -4.254    -0.044      5.53
+   CaHCO3+         2.695e-05   2.447e-05    -4.569    -4.611    -0.042    122.69
    CaCO3           5.551e-06   5.563e-06    -5.256    -5.255     0.001    -14.60
-   CO3-2           4.146e-06   2.799e-06    -5.382    -5.553    -0.171     -3.67
+   CO3-2           4.119e-06   2.780e-06    -5.385    -5.556    -0.171     -3.67
    MgCO3           2.369e-06   2.375e-06    -5.625    -5.624     0.001    -17.09
-   NaHCO3          5.111e-07   5.134e-07    -6.291    -6.290     0.002     31.73
+   NaHCO3          5.094e-07   5.117e-07    -6.293    -6.291     0.002     31.73
    (CO2)2          2.120e-08   2.125e-08    -7.674    -7.673     0.001     68.87
-Ca            1.874e-03
-   Ca+2            1.754e-03   1.183e-03    -2.756    -2.927    -0.171    -17.93
-   CaHCO3+         8.885e-05   8.066e-05    -4.051    -4.093    -0.042      9.72
-   CaSO4           2.553e-05   2.558e-05    -4.593    -4.592     0.001      7.50
+Ca            1.824e-03
+   Ca+2            1.766e-03   1.191e-03    -2.753    -2.924    -0.171    -17.93
+   CaHCO3+         2.695e-05   2.447e-05    -4.569    -4.611    -0.042    122.69
+   CaSO4           2.566e-05   2.572e-05    -4.591    -4.590     0.001      7.50
    CaCO3           5.551e-06   5.563e-06    -5.256    -5.255     0.001    -14.60
-   CaOH+           2.427e-09   2.193e-09    -8.615    -8.659    -0.044     (0)  
-   CaHSO4+         1.667e-11   1.506e-11   -10.778   -10.822    -0.044     (0)  
+   CaOH+           2.435e-09   2.200e-09    -8.613    -8.658    -0.044     (0)  
+   CaHSO4+         1.681e-11   1.519e-11   -10.774   -10.819    -0.044     (0)  
 Cl            1.337e-04
    Cl-             1.337e-04   1.206e-04    -3.874    -3.919    -0.045     18.14
-   HCl             3.686e-12   3.721e-12   -11.433   -11.429     0.004     (0)  
+   HCl             3.698e-12   3.733e-12   -11.432   -11.428     0.004     (0)  
 H(0)          0.000e+00
    H2              0.000e+00   0.000e+00   -44.395   -44.394     0.001     28.61
-Mg            1.402e-03
-   Mg+2            1.310e-03   8.891e-04    -2.883    -3.051    -0.168    -21.62
-   MgHCO3+         6.157e-05   5.559e-05    -4.211    -4.255    -0.044      5.53
-   MgSO4           2.818e-05   2.831e-05    -4.550    -4.548     0.002     -7.92
+Mg            1.411e-03
+   Mg+2            1.319e-03   8.951e-04    -2.880    -3.048    -0.168    -21.62
+   MgHCO3+         6.178e-05   5.578e-05    -4.209    -4.254    -0.044      5.53
+   MgSO4           2.833e-05   2.845e-05    -4.548    -4.546     0.002     -7.92
    MgCO3           2.369e-06   2.375e-06    -5.625    -5.624     0.001    -17.09
-   MgOH+           3.965e-08   3.605e-08    -7.402    -7.443    -0.041     (0)  
-   Mg(SO4)2-2      1.650e-08   1.134e-08    -7.782    -7.945    -0.163      6.69
+   MgOH+           3.979e-08   3.617e-08    -7.400    -7.442    -0.041     (0)  
+   Mg(SO4)2-2      1.656e-08   1.138e-08    -7.781    -7.944    -0.163      6.69
 Na            1.227e-04
    Na+             1.219e-04   1.103e-04    -3.914    -3.957    -0.043     -1.38
-   NaHCO3          5.111e-07   5.134e-07    -6.291    -6.290     0.002     31.73
-   NaSO4-          2.408e-07   2.184e-07    -6.618    -6.661    -0.043    -15.24
-   NaOH            1.244e-21   1.247e-21   -20.905   -20.904     0.001     (0)  
+   NaHCO3          5.094e-07   5.117e-07    -6.293    -6.291     0.002     31.73
+   NaSO4-          2.405e-07   2.180e-07    -6.619    -6.662    -0.043    -15.24
+   NaOH            1.240e-21   1.243e-21   -20.907   -20.906     0.001     (0)  
 O(0)          5.111e-04
    O2              2.556e-04   2.561e-04    -3.593    -3.592     0.001     30.40
 S(-2)         0.000e+00
-   HS-             0.000e+00   0.000e+00  -142.245  -142.290    -0.045     20.67
-   H2S             0.000e+00   0.000e+00  -142.397  -142.396     0.001     36.27
-   S-2             0.000e+00   0.000e+00  -147.987  -148.160    -0.173     (0)  
-   (H2S)2          0.000e+00   0.000e+00  -286.072  -286.071     0.001     30.09
+   HS-             0.000e+00   0.000e+00  -142.244  -142.289    -0.045     20.67
+   H2S             0.000e+00   0.000e+00  -142.395  -142.394     0.001     36.27
+   S-2             0.000e+00   0.000e+00  -147.988  -148.161    -0.173     (0)  
+   (H2S)2          0.000e+00   0.000e+00  -286.067  -286.066     0.001     30.09
 S(6)          2.351e-04
-   SO4-2           1.811e-04   1.216e-04    -3.742    -3.915    -0.173     17.83
-   MgSO4           2.818e-05   2.831e-05    -4.550    -4.548     0.002     -7.92
-   CaSO4           2.553e-05   2.558e-05    -4.593    -4.592     0.001      7.50
-   NaSO4-          2.408e-07   2.184e-07    -6.618    -6.661    -0.043    -15.24
-   Mg(SO4)2-2      1.650e-08   1.134e-08    -7.782    -7.945    -0.163      6.69
-   HSO4-           1.172e-09   1.059e-09    -8.931    -8.975    -0.044     40.34
-   CaHSO4+         1.667e-11   1.506e-11   -10.778   -10.822    -0.044     (0)  
+   SO4-2           1.808e-04   1.214e-04    -3.743    -3.916    -0.173     17.83
+   MgSO4           2.833e-05   2.845e-05    -4.548    -4.546     0.002     -7.92
+   CaSO4           2.566e-05   2.572e-05    -4.591    -4.590     0.001      7.50
+   NaSO4-          2.405e-07   2.180e-07    -6.619    -6.662    -0.043    -15.24
+   Mg(SO4)2-2      1.656e-08   1.138e-08    -7.781    -7.944    -0.163      6.69
+   HSO4-           1.174e-09   1.060e-09    -8.930    -8.975    -0.044     40.34
+   CaHSO4+         1.681e-11   1.519e-11   -10.774   -10.819    -0.044     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
@@ -685,14 +685,14 @@ S(6)          2.351e-04
   CH4(g)         -140.75   -143.56   -2.80  CH4
   CO2(g)           -1.50     -2.97   -1.47  CO2	 Pressure   0.0 atm, phi 1.000
   Dolomite          0.00    -17.08  -17.08  CaMg(CO3)2
-  Epsomite         -5.23     -6.97   -1.74  MgSO4:7H2O
+  Epsomite         -5.23     -6.96   -1.74  MgSO4:7H2O
   Gypsum           -2.26     -6.84   -4.58  CaSO4:2H2O
   H2(g)           -41.29    -44.39   -3.10  H2
   H2O(g)           -1.50     -0.00    1.50  H2O
   H2S(g)         -141.40   -149.34   -7.94  H2S
   Halite           -9.45     -7.88    1.57  NaCl
-  Hexahydrite      -5.40     -6.97   -1.57  MgSO4:6H2O
-  Kieserite        -5.80     -6.97   -1.16  MgSO4:H2O
+  Hexahydrite      -5.40     -6.96   -1.57  MgSO4:6H2O
+  Kieserite        -5.80     -6.96   -1.16  MgSO4:H2O
   Mirabilite      -10.59    -11.83   -1.24  Na2SO4:10H2O
   O2(g)            -0.70     -3.59   -2.89  O2
   Sulfur         -106.03   -101.15    4.88  S
@@ -943,19 +943,19 @@ Using pure phase assemblage 1.	Pure-phase assemblage after simulation 5.
                                                       Moles in assemblage
 Phase               SI  log IAP  log K(T, P)   Initial       Final       Delta
 
-Calcite          -0.00    -8.48     -8.48    0.000e+00           0   0.000e+00
-Dolomite          0.00   -17.08    -17.08    1.569e+00   1.569e+00   3.059e-07
+Calcite          -0.01    -8.49     -8.48    0.000e+00           0   0.000e+00
+Dolomite          0.00   -17.08    -17.08    1.567e+00   1.567e+00   3.988e-07
 
 ------------------------------Surface composition------------------------------
 
 Diffuse Double Layer Surface-Complexation Model
 
 Surf          
-	  2.271e-03  Surface charge, eq
-	  1.218e-02  sigma, C/m²
-	  4.731e-02  psi, V
-	 -1.842e+00  -F*psi/RT
-	  1.586e-01  exp(-F*psi/RT)
+	  2.452e-03  Surface charge, eq
+	  1.314e-02  sigma, C/m²
+	  5.022e-02  psi, V
+	 -1.955e+00  -F*psi/RT
+	  1.416e-01  exp(-F*psi/RT)
 	  6.000e+02  specific area, m²/g
 	  1.800e+04  m² for   3.000e+01 g
 
@@ -965,12 +965,12 @@ Surf
 	                                   Mole                     Log
 	Species               Moles    Fraction    Molality    Molality
 
-	SurfOH            4.967e-02       0.710   4.967e-02      -1.304
-	SurfOH2+          1.376e-02       0.197   1.376e-02      -1.861
-	SurfO-            4.108e-03       0.059   4.108e-03      -2.386
-	SurfOHAsO4-3      2.458e-03       0.035   2.458e-03      -2.609
-	SurfHAsO4-        4.223e-06       0.000   4.223e-06      -5.374
-	SurfH2AsO4        3.785e-08       0.000   3.785e-08      -7.422
+	SurfOH            5.085e-02       0.726   5.086e-02      -1.294
+	SurfOH2+          1.263e-02       0.180   1.263e-02      -1.899
+	SurfO-            4.692e-03       0.067   4.693e-03      -2.329
+	SurfOHAsO4-3      1.826e-03       0.026   1.826e-03      -2.738
+	SurfHAsO4-        2.521e-06       0.000   2.521e-06      -5.598
+	SurfH2AsO4        2.025e-08       0.000   2.025e-08      -7.694
 
 -----------------------------Exchange composition------------------------------
 
@@ -979,114 +979,114 @@ X                1.000e+00 mol
 	                               Equiv-    Equivalent      Log 
 	Species             Moles      alents      Fraction     Gamma
 
-	CaX2              3.379e-01   6.758e-01   6.758e-01    -0.171
-	MgX2              1.616e-01   3.232e-01   3.232e-01    -0.168
-	NaX               9.561e-04   9.561e-04   9.561e-04    -0.043
+	CaX2              3.368e-01   6.735e-01   6.735e-01    -0.171
+	MgX2              1.628e-01   3.255e-01   3.255e-01    -0.168
+	NaX               9.536e-04   9.536e-04   9.536e-04    -0.043
 
 -----------------------------Solution composition------------------------------
 
 	Elements           Molality       Moles
 
-	As                3.537e-10   3.537e-10
-	C                 7.132e-03   7.132e-03
-	Ca                1.861e-03   1.861e-03
+	As                1.837e-10   1.837e-10
+	C                 7.050e-03   7.050e-03
+	Ca                1.803e-03   1.803e-03
 	Cl                1.337e-04   1.337e-04
-	Mg                1.414e-03   1.414e-03
+	Mg                1.431e-03   1.431e-03
 	Na                1.227e-04   1.227e-04
 	S                 2.351e-04   2.351e-04
 
 ----------------------------Description of solution----------------------------
 
-                                       pH  =   7.048      Charge balance
-                                       pe  =  13.574      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  25°C)  = 603
-                          Density (g/cm³)  =   0.99747
+                                       pH  =   7.046      Charge balance
+                                       pe  =  13.576      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm,  25°C)  = 602
+                          Density (g/cm³)  =   0.99746
                                Volume (L)  =   1.00305
                         Viscosity (mPa s)  =   0.89401
                         Activity of water  =   1.000
-                 Ionic strength (mol/kgw)  =   9.647e-03
+                 Ionic strength (mol/kgw)  =   9.645e-03
                        Mass of water (kg)  =   9.999e-01
-                 Total alkalinity (eq/kg)  =   6.069e-03
-                       Total CO2 (mol/kg)  =   7.132e-03
+                 Total alkalinity (eq/kg)  =   5.987e-03
+                       Total CO2 (mol/kg)  =   7.050e-03
                          Temperature (°C)  =  25.00
-                  Electrical balance (eq)  =   5.623e-09
+                  Electrical balance (eq)  =   7.167e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
-                               Iterations  =  13
+                               Iterations  =  11
                                   Total H  = 1.110125e+02
-                                  Total O  = 5.552498e+01
+                                  Total O  = 5.552477e+01
 
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
    Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
-   OH-             1.253e-07   1.129e-07    -6.902    -6.947    -0.045     -4.04
-   H+              9.797e-08   8.960e-08    -7.009    -7.048    -0.039      0.00
+   OH-             1.248e-07   1.125e-07    -6.904    -6.949    -0.045     -4.04
+   H+              9.833e-08   8.993e-08    -7.007    -7.046    -0.039      0.00
    H2O             5.551e+01   9.998e-01     1.744    -0.000     0.000     18.07
-As            3.537e-10
-   HAsO4-2         2.207e-10   1.470e-10    -9.656    -9.833    -0.177     (0)  
-   H2AsO4-         1.330e-10   1.201e-10    -9.876    -9.920    -0.044     (0)  
-   AsO4-3          1.295e-14   5.188e-15   -13.888   -14.285    -0.397     (0)  
-   H3AsO4          1.866e-15   1.870e-15   -14.729   -14.728     0.001     (0)  
+As            1.837e-10
+   HAsO4-2         1.145e-10   7.625e-11    -9.941   -10.118    -0.177     (0)  
+   H2AsO4-         6.923e-11   6.254e-11   -10.160   -10.204    -0.044     (0)  
+   AsO4-3          6.692e-15   2.681e-15   -14.174   -14.572    -0.397     (0)  
+   H3AsO4          9.752e-16   9.773e-16   -15.011   -15.010     0.001     (0)  
 C(-4)         0.000e+00
    CH4             0.000e+00   0.000e+00  -143.556  -143.555     0.001     35.46
-C(4)          7.132e-03
-   HCO3-           5.894e-03   5.343e-03    -2.230    -2.272    -0.043     24.65
-   CO2             1.075e-03   1.076e-03    -2.969    -2.968     0.001     34.43
-   CaHCO3+         8.825e-05   8.012e-05    -4.054    -4.096    -0.042      9.72
-   MgHCO3+         6.207e-05   5.605e-05    -4.207    -4.251    -0.044      5.53
-   CaCO3           5.510e-06   5.522e-06    -5.259    -5.258     0.001    -14.60
-   CO3-2           4.142e-06   2.796e-06    -5.383    -5.553    -0.171     -3.67
-   MgCO3           2.387e-06   2.392e-06    -5.622    -5.621     0.001    -17.09
-   NaHCO3          5.111e-07   5.134e-07    -6.291    -6.290     0.002     31.73
-   (CO2)2          2.122e-08   2.127e-08    -7.673    -7.672     0.001     68.87
-Ca            1.861e-03
-   Ca+2            1.742e-03   1.175e-03    -2.759    -2.930    -0.171    -17.93
-   CaHCO3+         8.825e-05   8.012e-05    -4.054    -4.096    -0.042      9.72
-   CaSO4           2.535e-05   2.541e-05    -4.596    -4.595     0.001      7.50
-   CaCO3           5.510e-06   5.522e-06    -5.259    -5.258     0.001    -14.60
-   CaOH+           2.410e-09   2.177e-09    -8.618    -8.662    -0.044     (0)  
-   CaHSO4+         1.657e-11   1.496e-11   -10.781   -10.825    -0.044     (0)  
+C(4)          7.050e-03
+   HCO3-           5.873e-03   5.324e-03    -2.231    -2.274    -0.043     24.65
+   CO2             1.075e-03   1.077e-03    -2.969    -2.968     0.001     34.43
+   MgHCO3+         6.263e-05   5.655e-05    -4.203    -4.248    -0.044      5.53
+   CaHCO3+         2.664e-05   2.418e-05    -4.574    -4.616    -0.042    122.69
+   CaCO3           5.481e-06   5.493e-06    -5.261    -5.260     0.001    -14.60
+   CO3-2           4.113e-06   2.776e-06    -5.386    -5.557    -0.171     -3.67
+   MgCO3           2.400e-06   2.405e-06    -5.620    -5.619     0.001    -17.09
+   NaHCO3          5.093e-07   5.116e-07    -6.293    -6.291     0.002     31.73
+   (CO2)2          2.123e-08   2.128e-08    -7.673    -7.672     0.001     68.87
+Ca            1.803e-03
+   Ca+2            1.746e-03   1.178e-03    -2.758    -2.929    -0.171    -17.93
+   CaHCO3+         2.664e-05   2.418e-05    -4.574    -4.616    -0.042    122.69
+   CaSO4           2.536e-05   2.542e-05    -4.596    -4.595     0.001      7.50
+   CaCO3           5.481e-06   5.493e-06    -5.261    -5.260     0.001    -14.60
+   CaOH+           2.405e-09   2.173e-09    -8.619    -8.663    -0.044     (0)  
+   CaHSO4+         1.663e-11   1.502e-11   -10.779   -10.823    -0.044     (0)  
 Cl            1.337e-04
    Cl-             1.337e-04   1.206e-04    -3.874    -3.919    -0.045     18.14
-   HCl             3.688e-12   3.724e-12   -11.433   -11.429     0.004     (0)  
+   HCl             3.702e-12   3.737e-12   -11.432   -11.427     0.004     (0)  
 H(0)          0.000e+00
    H2              0.000e+00   0.000e+00   -44.395   -44.394     0.001     28.61
-Mg            1.414e-03
-   Mg+2            1.321e-03   8.965e-04    -2.879    -3.047    -0.168    -21.62
-   MgHCO3+         6.207e-05   5.605e-05    -4.207    -4.251    -0.044      5.53
-   MgSO4           2.841e-05   2.854e-05    -4.547    -4.545     0.002     -7.92
-   MgCO3           2.387e-06   2.392e-06    -5.622    -5.621     0.001    -17.09
-   MgOH+           3.996e-08   3.632e-08    -7.398    -7.440    -0.041     (0)  
-   Mg(SO4)2-2      1.663e-08   1.143e-08    -7.779    -7.942    -0.163      6.69
+Mg            1.431e-03
+   Mg+2            1.337e-03   9.078e-04    -2.874    -3.042    -0.168    -21.62
+   MgHCO3+         6.263e-05   5.655e-05    -4.203    -4.248    -0.044      5.53
+   MgSO4           2.872e-05   2.885e-05    -4.542    -4.540     0.002     -7.92
+   MgCO3           2.400e-06   2.405e-06    -5.620    -5.619     0.001    -17.09
+   MgOH+           4.031e-08   3.664e-08    -7.395    -7.436    -0.041     (0)  
+   Mg(SO4)2-2      1.678e-08   1.153e-08    -7.775    -7.938    -0.163      6.68
 Na            1.227e-04
-   Na+             1.219e-04   1.103e-04    -3.914    -3.957    -0.043     -1.38
-   NaHCO3          5.111e-07   5.134e-07    -6.291    -6.290     0.002     31.73
-   NaSO4-          2.408e-07   2.183e-07    -6.618    -6.661    -0.043    -15.24
-   NaOH            1.243e-21   1.246e-21   -20.905   -20.904     0.001     (0)  
+   Na+             1.220e-04   1.103e-04    -3.914    -3.957    -0.043     -1.38
+   NaHCO3          5.093e-07   5.116e-07    -6.293    -6.291     0.002     31.73
+   NaSO4-          2.404e-07   2.180e-07    -6.619    -6.662    -0.043    -15.24
+   NaOH            1.239e-21   1.242e-21   -20.907   -20.906     0.001     (0)  
 O(0)          5.111e-04
    O2              2.556e-04   2.561e-04    -3.593    -3.592     0.001     30.40
 S(-2)         0.000e+00
-   HS-             0.000e+00   0.000e+00  -142.245  -142.290    -0.045     20.67
-   H2S             0.000e+00   0.000e+00  -142.397  -142.396     0.001     36.27
-   S-2             0.000e+00   0.000e+00  -147.988  -148.160    -0.173     (0)  
-   (H2S)2          0.000e+00   0.000e+00  -286.071  -286.070     0.001     30.09
+   HS-             0.000e+00   0.000e+00  -142.244  -142.289    -0.045     20.67
+   H2S             0.000e+00   0.000e+00  -142.394  -142.393     0.001     36.27
+   S-2             0.000e+00   0.000e+00  -147.988  -148.161    -0.173     (0)  
+   (H2S)2          0.000e+00   0.000e+00  -286.066  -286.065     0.001     30.09
 S(6)          2.351e-04
-   SO4-2           1.810e-04   1.216e-04    -3.742    -3.915    -0.173     17.83
-   MgSO4           2.841e-05   2.854e-05    -4.547    -4.545     0.002     -7.92
-   CaSO4           2.535e-05   2.541e-05    -4.596    -4.595     0.001      7.50
-   NaSO4-          2.408e-07   2.183e-07    -6.618    -6.661    -0.043    -15.24
-   Mg(SO4)2-2      1.663e-08   1.143e-08    -7.779    -7.942    -0.163      6.69
-   HSO4-           1.172e-09   1.059e-09    -8.931    -8.975    -0.044     40.34
-   CaHSO4+         1.657e-11   1.496e-11   -10.781   -10.825    -0.044     (0)  
+   SO4-2           1.807e-04   1.214e-04    -3.743    -3.916    -0.173     17.83
+   MgSO4           2.872e-05   2.885e-05    -4.542    -4.540     0.002     -7.92
+   CaSO4           2.536e-05   2.542e-05    -4.596    -4.595     0.001      7.50
+   NaSO4-          2.404e-07   2.180e-07    -6.619    -6.662    -0.043    -15.24
+   Mg(SO4)2-2      1.678e-08   1.153e-08    -7.775    -7.938    -0.163      6.68
+   HSO4-           1.175e-09   1.061e-09    -8.930    -8.974    -0.044     40.34
+   CaHSO4+         1.663e-11   1.502e-11   -10.779   -10.823    -0.044     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
   Anhydrite        -2.57     -6.84   -4.28  CaSO4
-  Aragonite        -0.15     -8.48   -8.34  CaCO3
-  Calcite          -0.00     -8.48   -8.48  CaCO3
+  Aragonite        -0.15     -8.49   -8.34  CaCO3
+  Calcite          -0.01     -8.49   -8.48  CaCO3
   CH4(g)         -140.75   -143.55   -2.80  CH4
   CO2(g)           -1.50     -2.97   -1.47  CO2
   Dolomite          0.00    -17.08  -17.08  CaMg(CO3)2
@@ -1096,7 +1096,7 @@ S(6)          2.351e-04
   H2O(g)           -1.50     -0.00    1.50  H2O
   H2S(g)         -141.40   -149.34   -7.94  H2S
   Halite           -9.45     -7.88    1.57  NaCl
-  Hexahydrite      -5.40     -6.96   -1.57  MgSO4:6H2O
+  Hexahydrite      -5.39     -6.96   -1.57  MgSO4:6H2O
   Kieserite        -5.80     -6.96   -1.16  MgSO4:H2O
   Mirabilite      -10.59    -11.83   -1.24  Na2SO4:10H2O
   O2(g)            -0.70     -3.59   -2.89  O2
diff --git a/ex14.sel b/ex14.sel
index 03767844..ee307064 100644
--- a/ex14.sel
+++ b/ex14.sel
@@ -1,202 +1,202 @@
         step	        m_Ca	        m_Mg	        m_Na	     umol_As	          pH	mmol_sorbedAs	
-           1	  4.6311e-01	  1.6336e-01	  5.4020e+00	  2.5000e-02	  5.8810e+00	  0.0000e+00	
-           1	  3.3982e-04	  2.4501e-04	  9.3753e-02	  1.5319e-03	  7.2305e+00	  2.5031e+00	
-           2	  2.7841e-05	  1.8927e-05	  2.3197e-02	  1.8488e-01	  8.6742e+00	  2.5029e+00	
-           3	  1.4871e-05	  9.3459e-06	  1.4410e-02	  1.2141e+00	  9.1757e+00	  2.5017e+00	
-           4	  1.2989e-05	  7.9525e-06	  1.2379e-02	  2.0465e+00	  9.3176e+00	  2.4996e+00	
-           5	  1.2586e-05	  7.6552e-06	  1.1597e-02	  2.3837e+00	  9.3589e+00	  2.4972e+00	
-           6	  1.2614e-05	  7.6785e-06	  1.1209e-02	  2.4314e+00	  9.3635e+00	  2.4948e+00	
-           7	  1.2816e-05	  7.8309e-06	  1.0979e-02	  2.3487e+00	  9.3532e+00	  2.4925e+00	
-           8	  1.3101e-05	  8.0448e-06	  1.0819e-02	  2.2165e+00	  9.3364e+00	  2.4902e+00	
-           9	  1.3431e-05	  8.2921e-06	  1.0692e-02	  2.0706e+00	  9.3171e+00	  2.4882e+00	
-          10	  1.3789e-05	  8.5605e-06	  1.0584e-02	  1.9262e+00	  9.2967e+00	  2.4863e+00	
-          11	  1.4169e-05	  8.8445e-06	  1.0486e-02	  1.7887e+00	  9.2760e+00	  2.4845e+00	
-          12	  1.4566e-05	  9.1422e-06	  1.0396e-02	  1.6601e+00	  9.2553e+00	  2.4828e+00	
-          13	  1.4981e-05	  9.4529e-06	  1.0312e-02	  1.5405e+00	  9.2346e+00	  2.4813e+00	
-          14	  1.5413e-05	  9.7768e-06	  1.0232e-02	  1.4295e+00	  9.2141e+00	  2.4798e+00	
-          15	  1.5863e-05	  1.0114e-05	  1.0156e-02	  1.3265e+00	  9.1937e+00	  2.4785e+00	
-          16	  1.6333e-05	  1.0466e-05	  1.0083e-02	  1.2309e+00	  9.1734e+00	  2.4773e+00	
-          17	  1.6823e-05	  1.0834e-05	  1.0014e-02	  1.1422e+00	  9.1532e+00	  2.4761e+00	
-          18	  1.7335e-05	  1.1217e-05	  9.9480e-03	  1.0598e+00	  9.1331e+00	  2.4751e+00	
-          19	  1.7870e-05	  1.1618e-05	  9.8848e-03	  9.8312e-01	  9.1130e+00	  2.4741e+00	
-          20	  1.8430e-05	  1.2037e-05	  9.8243e-03	  9.1184e-01	  9.0929e+00	  2.4732e+00	
-          21	  1.9015e-05	  1.2476e-05	  9.7662e-03	  8.4551e-01	  9.0729e+00	  2.4723e+00	
-          22	  1.9628e-05	  1.2936e-05	  9.7104e-03	  7.8377e-01	  9.0528e+00	  2.4716e+00	
-          23	  2.0271e-05	  1.3417e-05	  9.6568e-03	  7.2629e-01	  9.0328e+00	  2.4708e+00	
-          24	  2.0946e-05	  1.3923e-05	  9.6051e-03	  6.7276e-01	  9.0127e+00	  2.4702e+00	
-          25	  2.1654e-05	  1.4453e-05	  9.5553e-03	  6.2290e-01	  8.9926e+00	  2.4695e+00	
-          26	  2.2398e-05	  1.5011e-05	  9.5073e-03	  5.7646e-01	  8.9724e+00	  2.4690e+00	
-          27	  2.3180e-05	  1.5597e-05	  9.4609e-03	  5.3321e-01	  8.9522e+00	  2.4684e+00	
-          28	  2.4003e-05	  1.6214e-05	  9.4160e-03	  4.9293e-01	  8.9319e+00	  2.4679e+00	
-          29	  2.4869e-05	  1.6863e-05	  9.3725e-03	  4.5542e-01	  8.9115e+00	  2.4675e+00	
-          30	  2.5782e-05	  1.7548e-05	  9.3303e-03	  4.2050e-01	  8.8910e+00	  2.4671e+00	
-          31	  2.6746e-05	  1.8269e-05	  9.2894e-03	  3.8799e-01	  8.8704e+00	  2.4667e+00	
-          32	  2.7762e-05	  1.9031e-05	  9.2497e-03	  3.5775e-01	  8.8496e+00	  2.4663e+00	
-          33	  2.8836e-05	  1.9836e-05	  9.2109e-03	  3.2961e-01	  8.8288e+00	  2.4660e+00	
-          34	  2.9971e-05	  2.0687e-05	  9.1732e-03	  3.0345e-01	  8.8078e+00	  2.4657e+00	
-          35	  3.1172e-05	  2.1587e-05	  9.1363e-03	  2.7914e-01	  8.7866e+00	  2.4654e+00	
-          36	  3.2444e-05	  2.2540e-05	  9.1003e-03	  2.5656e-01	  8.7653e+00	  2.4651e+00	
-          37	  3.3792e-05	  2.3551e-05	  9.0650e-03	  2.3559e-01	  8.7438e+00	  2.4649e+00	
-          38	  3.5222e-05	  2.4622e-05	  9.0303e-03	  2.1614e-01	  8.7221e+00	  2.4647e+00	
-          39	  3.6740e-05	  2.5760e-05	  8.9962e-03	  1.9810e-01	  8.7002e+00	  2.4645e+00	
-          40	  3.8353e-05	  2.6969e-05	  8.9626e-03	  1.8138e-01	  8.6781e+00	  2.4643e+00	
-          41	  4.0068e-05	  2.8254e-05	  8.9294e-03	  1.6591e-01	  8.6558e+00	  2.4641e+00	
-          42	  4.1894e-05	  2.9623e-05	  8.8965e-03	  1.5159e-01	  8.6333e+00	  2.4640e+00	
-          43	  4.3840e-05	  3.1081e-05	  8.8639e-03	  1.3835e-01	  8.6105e+00	  2.4638e+00	
-          44	  4.5915e-05	  3.2636e-05	  8.8314e-03	  1.2613e-01	  8.5875e+00	  2.4637e+00	
-          45	  4.8130e-05	  3.4296e-05	  8.7990e-03	  1.1485e-01	  8.5643e+00	  2.4636e+00	
-          46	  5.0496e-05	  3.6070e-05	  8.7665e-03	  1.0445e-01	  8.5407e+00	  2.4635e+00	
-          47	  5.3028e-05	  3.7968e-05	  8.7339e-03	  9.4876e-02	  8.5169e+00	  2.4634e+00	
-          48	  5.5738e-05	  3.9999e-05	  8.7011e-03	  8.6070e-02	  8.4928e+00	  2.4633e+00	
-          49	  5.8643e-05	  4.2176e-05	  8.6679e-03	  7.7978e-02	  8.4685e+00	  2.4632e+00	
-          50	  6.1760e-05	  4.4512e-05	  8.6342e-03	  7.0553e-02	  8.4438e+00	  2.4632e+00	
-          51	  6.5107e-05	  4.7021e-05	  8.6000e-03	  6.3747e-02	  8.4188e+00	  2.4631e+00	
-          52	  6.8705e-05	  4.9718e-05	  8.5650e-03	  5.7517e-02	  8.3935e+00	  2.4631e+00	
-          53	  7.2578e-05	  5.2621e-05	  8.5292e-03	  5.1822e-02	  8.3678e+00	  2.4630e+00	
-          54	  7.6750e-05	  5.5748e-05	  8.4923e-03	  4.6624e-02	  8.3418e+00	  2.4630e+00	
-          55	  8.1250e-05	  5.9121e-05	  8.4542e-03	  4.1886e-02	  8.3155e+00	  2.4629e+00	
-          56	  8.6108e-05	  6.2763e-05	  8.4147e-03	  3.7574e-02	  8.2888e+00	  2.4629e+00	
-          57	  9.1359e-05	  6.6699e-05	  8.3737e-03	  3.3655e-02	  8.2617e+00	  2.4628e+00	
-          58	  9.7040e-05	  7.0957e-05	  8.3308e-03	  3.0101e-02	  8.2343e+00	  2.4628e+00	
-          59	  1.0319e-04	  7.5569e-05	  8.2860e-03	  2.6881e-02	  8.2065e+00	  2.4628e+00	
-          60	  1.0986e-04	  8.0568e-05	  8.2388e-03	  2.3971e-02	  8.1784e+00	  2.4628e+00	
-          61	  1.1710e-04	  8.5993e-05	  8.1891e-03	  2.1344e-02	  8.1498e+00	  2.4627e+00	
-          62	  1.2496e-04	  9.1886e-05	  8.1366e-03	  1.8978e-02	  8.1209e+00	  2.4627e+00	
-          63	  1.3350e-04	  9.8292e-05	  8.0809e-03	  1.6851e-02	  8.0916e+00	  2.4627e+00	
-          64	  1.4280e-04	  1.0526e-04	  8.0217e-03	  1.4942e-02	  8.0620e+00	  2.4627e+00	
-          65	  1.5292e-04	  1.1285e-04	  7.9586e-03	  1.3233e-02	  8.0320e+00	  2.4627e+00	
-          66	  1.6395e-04	  1.2111e-04	  7.8912e-03	  1.1705e-02	  8.0016e+00	  2.4627e+00	
-          67	  1.7596e-04	  1.3012e-04	  7.8192e-03	  1.0342e-02	  7.9709e+00	  2.4627e+00	
-          68	  1.8907e-04	  1.3994e-04	  7.7420e-03	  9.1295e-03	  7.9399e+00	  2.4626e+00	
-          69	  2.0336e-04	  1.5066e-04	  7.6592e-03	  8.0524e-03	  7.9087e+00	  2.4626e+00	
-          70	  2.1894e-04	  1.6234e-04	  7.5703e-03	  7.0978e-03	  7.8771e+00	  2.4626e+00	
-          71	  2.3593e-04	  1.7508e-04	  7.4748e-03	  6.2535e-03	  7.8454e+00	  2.4626e+00	
-          72	  2.5446e-04	  1.8897e-04	  7.3722e-03	  5.5084e-03	  7.8135e+00	  2.4626e+00	
-          73	  2.7463e-04	  2.0409e-04	  7.2618e-03	  4.8521e-03	  7.7814e+00	  2.4626e+00	
-          74	  2.9659e-04	  2.2055e-04	  7.1434e-03	  4.2752e-03	  7.7493e+00	  2.4626e+00	
-          75	  3.2045e-04	  2.3845e-04	  7.0162e-03	  3.7691e-03	  7.7172e+00	  2.4626e+00	
-          76	  3.4635e-04	  2.5786e-04	  6.8800e-03	  3.3259e-03	  7.6851e+00	  2.4626e+00	
-          77	  3.7440e-04	  2.7889e-04	  6.7342e-03	  2.9386e-03	  7.6532e+00	  2.4626e+00	
-          78	  4.0470e-04	  3.0161e-04	  6.5786e-03	  2.6006e-03	  7.6215e+00	  2.4626e+00	
-          79	  4.3734e-04	  3.2608e-04	  6.4130e-03	  2.3060e-03	  7.5901e+00	  2.4626e+00	
-          80	  4.7239e-04	  3.5236e-04	  6.2372e-03	  2.0498e-03	  7.5592e+00	  2.4626e+00	
-          81	  5.0989e-04	  3.8047e-04	  6.0514e-03	  1.8271e-03	  7.5287e+00	  2.4626e+00	
-          82	  5.4982e-04	  4.1041e-04	  5.8558e-03	  1.6337e-03	  7.4988e+00	  2.4626e+00	
-          83	  5.9216e-04	  4.4215e-04	  5.6508e-03	  1.4660e-03	  7.4697e+00	  2.4626e+00	
-          84	  6.3681e-04	  4.7562e-04	  5.4371e-03	  1.3206e-03	  7.4413e+00	  2.4626e+00	
-          85	  6.8364e-04	  5.1072e-04	  5.2154e-03	  1.1946e-03	  7.4138e+00	  2.4626e+00	
-          86	  7.3244e-04	  5.4730e-04	  4.9870e-03	  1.0855e-03	  7.3873e+00	  2.4626e+00	
-          87	  7.8274e-04	  5.8543e-04	  4.7528e-03	  9.9091e-04	  7.3618e+00	  2.4626e+00	
-          88	  8.3380e-04	  6.2532e-04	  4.5141e-03	  9.0878e-04	  7.3374e+00	  2.4626e+00	
-          89	  8.8593e-04	  6.6610e-04	  4.2730e-03	  8.3762e-04	  7.3142e+00	  2.4626e+00	
-          90	  9.3873e-04	  7.0745e-04	  4.0310e-03	  7.7596e-04	  7.2921e+00	  2.4626e+00	
-          91	  9.9182e-04	  7.4907e-04	  3.7899e-03	  7.2250e-04	  7.2714e+00	  2.4626e+00	
-          92	  1.0448e-03	  7.9064e-04	  3.5514e-03	  6.7611e-04	  7.2519e+00	  2.4626e+00	
-          93	  1.0973e-03	  8.3185e-04	  3.3171e-03	  6.3583e-04	  7.2337e+00	  2.4626e+00	
-          94	  1.1489e-03	  8.7238e-04	  3.0885e-03	  6.0081e-04	  7.2167e+00	  2.4626e+00	
-          95	  1.1992e-03	  9.1197e-04	  2.8670e-03	  5.7034e-04	  7.2009e+00	  2.4626e+00	
-          96	  1.2480e-03	  9.5035e-04	  2.6538e-03	  5.4379e-04	  7.1864e+00	  2.4626e+00	
-          97	  1.2950e-03	  9.8730e-04	  2.4499e-03	  5.2064e-04	  7.1730e+00	  2.4626e+00	
-          98	  1.3399e-03	  1.0226e-03	  2.2561e-03	  5.0043e-04	  7.1607e+00	  2.4626e+00	
-          99	  1.3826e-03	  1.0562e-03	  2.0729e-03	  4.8276e-04	  7.1494e+00	  2.4626e+00	
-         100	  1.4229e-03	  1.0879e-03	  1.9008e-03	  4.6730e-04	  7.1392e+00	  2.4626e+00	
-         101	  1.4608e-03	  1.1177e-03	  1.7399e-03	  4.5375e-04	  7.1298e+00	  2.4626e+00	
-         102	  1.4962e-03	  1.1456e-03	  1.5901e-03	  4.4188e-04	  7.1214e+00	  2.4626e+00	
-         103	  1.5291e-03	  1.1715e-03	  1.4514e-03	  4.3145e-04	  7.1137e+00	  2.4626e+00	
-         104	  1.5596e-03	  1.1954e-03	  1.3234e-03	  4.2230e-04	  7.1067e+00	  2.4626e+00	
-         105	  1.5877e-03	  1.2175e-03	  1.2058e-03	  4.1425e-04	  7.1005e+00	  2.4626e+00	
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+         171	  1.7982e-03	  1.4356e-03	  1.2314e-04	  1.8368e-04	  7.0460e+00	  1.8289e+00	
+         172	  1.7984e-03	  1.4354e-03	  1.2309e-04	  1.8368e-04	  7.0460e+00	  1.8289e+00	
+         173	  1.7986e-03	  1.4353e-03	  1.2304e-04	  1.8369e-04	  7.0460e+00	  1.8289e+00	
+         174	  1.7988e-03	  1.4351e-03	  1.2300e-04	  1.8369e-04	  7.0460e+00	  1.8289e+00	
+         175	  1.7990e-03	  1.4349e-03	  1.2297e-04	  1.8369e-04	  7.0460e+00	  1.8289e+00	
+         176	  1.7992e-03	  1.4348e-03	  1.2294e-04	  1.8369e-04	  7.0460e+00	  1.8289e+00	
+         177	  1.7993e-03	  1.4346e-03	  1.2291e-04	  1.8369e-04	  7.0460e+00	  1.8289e+00	
+         178	  1.7995e-03	  1.4344e-03	  1.2288e-04	  1.8369e-04	  7.0460e+00	  1.8289e+00	
+         179	  1.7997e-03	  1.4343e-03	  1.2286e-04	  1.8369e-04	  7.0460e+00	  1.8289e+00	
+         180	  1.7999e-03	  1.4341e-03	  1.2284e-04	  1.8370e-04	  7.0461e+00	  1.8289e+00	
+         181	  1.8001e-03	  1.4339e-03	  1.2282e-04	  1.8370e-04	  7.0461e+00	  1.8289e+00	
+         182	  1.8002e-03	  1.4338e-03	  1.2281e-04	  1.8370e-04	  7.0461e+00	  1.8289e+00	
+         183	  1.8004e-03	  1.4336e-03	  1.2279e-04	  1.8370e-04	  7.0461e+00	  1.8289e+00	
+         184	  1.8006e-03	  1.4335e-03	  1.2278e-04	  1.8370e-04	  7.0461e+00	  1.8289e+00	
+         185	  1.8008e-03	  1.4333e-03	  1.2277e-04	  1.8371e-04	  7.0461e+00	  1.8289e+00	
+         186	  1.8009e-03	  1.4331e-03	  1.2276e-04	  1.8371e-04	  7.0461e+00	  1.8289e+00	
+         187	  1.8011e-03	  1.4330e-03	  1.2275e-04	  1.8371e-04	  7.0461e+00	  1.8289e+00	
+         188	  1.8013e-03	  1.4328e-03	  1.2275e-04	  1.8371e-04	  7.0461e+00	  1.8289e+00	
+         189	  1.8014e-03	  1.4327e-03	  1.2274e-04	  1.8371e-04	  7.0461e+00	  1.8289e+00	
+         190	  1.8016e-03	  1.4325e-03	  1.2273e-04	  1.8371e-04	  7.0461e+00	  1.8289e+00	
+         191	  1.8018e-03	  1.4324e-03	  1.2273e-04	  1.8372e-04	  7.0461e+00	  1.8289e+00	
+         192	  1.8019e-03	  1.4322e-03	  1.2272e-04	  1.8372e-04	  7.0461e+00	  1.8289e+00	
+         193	  1.8021e-03	  1.4321e-03	  1.2272e-04	  1.8372e-04	  7.0461e+00	  1.8289e+00	
+         194	  1.8022e-03	  1.4319e-03	  1.2272e-04	  1.8372e-04	  7.0461e+00	  1.8289e+00	
+         195	  1.8024e-03	  1.4318e-03	  1.2271e-04	  1.8372e-04	  7.0461e+00	  1.8289e+00	
+         196	  1.8025e-03	  1.4316e-03	  1.2271e-04	  1.8373e-04	  7.0461e+00	  1.8289e+00	
+         197	  1.8027e-03	  1.4315e-03	  1.2271e-04	  1.8373e-04	  7.0461e+00	  1.8289e+00	
+         198	  1.8028e-03	  1.4313e-03	  1.2270e-04	  1.8373e-04	  7.0461e+00	  1.8289e+00	
+         199	  1.8030e-03	  1.4312e-03	  1.2270e-04	  1.8373e-04	  7.0461e+00	  1.8289e+00	
+         200	  1.8032e-03	  1.4310e-03	  1.2270e-04	  1.8373e-04	  7.0461e+00	  1.8289e+00	
diff --git a/ex16.out b/ex16.out
index 14f1f55a..b6bac07b 100644
--- a/ex16.out
+++ b/ex16.out
@@ -13,7 +13,7 @@ Reading data base.
 	EXCHANGE_SPECIES
 	SURFACE_MASTER_SPECIES
 	SURFACE_SPECIES
-	CALCULATE_VALUES
+	MEAN_GAMMAS
 	RATES
 	END
 ------------------------------------
@@ -84,14 +84,14 @@ Initial solution 1.
                                Volume (L)  =   1.00300
                         Viscosity (mPa s)  =   0.89038
                         Activity of water  =   1.000
-                 Ionic strength (mol/kgw)  =   4.851e-04
+                 Ionic strength (mol/kgw)  =   4.855e-04
                        Mass of water (kg)  =   1.000e+00
-                    Total carbon (mol/kg)  =   7.825e-04
-                       Total CO2 (mol/kg)  =   7.825e-04
+                    Total carbon (mol/kg)  =   7.828e-04
+                       Total CO2 (mol/kg)  =   7.828e-04
                          Temperature (°C)  =  25.00
                   Electrical balance (eq)  =   1.400e-05
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   1.90
-                               Iterations  =   7
+                               Iterations  =   8
                                   Total H  = 1.110139e+02
                                   Total O  = 5.550924e+01
 
@@ -103,24 +103,24 @@ Initial solution 1.
    H+              6.465e-07   6.310e-07    -6.189    -6.200    -0.011      0.00
    OH-             1.645e-08   1.604e-08    -7.784    -7.795    -0.011     -4.12
    H2O             5.551e+01   1.000e+00     1.744    -0.000     0.000     18.07
-C(4)          7.825e-04
-   CO2             4.540e-04   4.540e-04    -3.343    -3.343     0.000     34.43
-   HCO3-           3.281e-04   3.200e-04    -3.484    -3.495    -0.011     24.57
-   CaHCO3+         2.940e-07   2.868e-07    -6.532    -6.542    -0.011      9.66
-   MgHCO3+         1.003e-07   9.778e-08    -6.999    -7.010    -0.011      5.47
-   NaHCO3          3.640e-08   3.641e-08    -7.439    -7.439     0.000     31.73
-   CO3-2           2.628e-08   2.379e-08    -7.580    -7.624    -0.043     -3.97
-   KHCO3           3.902e-09   3.902e-09    -8.409    -8.409     0.000     41.03
-   (CO2)2          3.783e-09   3.783e-09    -8.422    -8.422     0.000     68.87
-   CaCO3           2.806e-09   2.806e-09    -8.552    -8.552     0.000    -14.60
-   MgCO3           5.927e-10   5.927e-10    -9.227    -9.227     0.000    -17.09
+C(4)          7.828e-04
+   CO2             4.542e-04   4.543e-04    -3.343    -3.343     0.000     34.43
+   HCO3-           3.283e-04   3.202e-04    -3.484    -3.495    -0.011     24.57
+   MgHCO3+         1.003e-07   9.784e-08    -6.999    -7.009    -0.011      5.47
+   CaHCO3+         8.916e-08   8.698e-08    -7.050    -7.061    -0.011    122.63
+   NaHCO3          3.643e-08   3.643e-08    -7.439    -7.438     0.000     31.73
+   CO3-2           2.629e-08   2.380e-08    -7.580    -7.623    -0.043     -3.97
+   KHCO3           3.904e-09   3.904e-09    -8.408    -8.408     0.000     41.03
+   (CO2)2          3.787e-09   3.788e-09    -8.422    -8.422     0.000     68.87
+   CaCO3           2.815e-09   2.815e-09    -8.550    -8.550     0.000    -14.60
+   MgCO3           5.930e-10   5.931e-10    -9.227    -9.227     0.000    -17.09
 Ca            7.800e-05
-   Ca+2            7.760e-05   7.023e-05    -4.110    -4.153    -0.043    -18.17
-   CaHCO3+         2.940e-07   2.868e-07    -6.532    -6.542    -0.011      9.66
-   CaSO4           1.108e-07   1.108e-07    -6.955    -6.955     0.000      7.50
-   CaCO3           2.806e-09   2.806e-09    -8.552    -8.552     0.000    -14.60
-   CaOH+           1.894e-11   1.847e-11   -10.723   -10.733    -0.011     (0)  
-   CaHSO4+         4.713e-13   4.596e-13   -12.327   -12.338    -0.011     (0)  
+   Ca+2            7.780e-05   7.042e-05    -4.109    -4.152    -0.043    -18.17
+   CaSO4           1.111e-07   1.111e-07    -6.954    -6.954     0.000      7.50
+   CaHCO3+         8.916e-08   8.698e-08    -7.050    -7.061    -0.011    122.63
+   CaCO3           2.815e-09   2.815e-09    -8.550    -8.550     0.000    -14.60
+   CaOH+           1.899e-11   1.852e-11   -10.721   -10.732    -0.011     (0)  
+   CaHSO4+         4.725e-13   4.608e-13   -12.326   -12.337    -0.011     (0)  
 Cl            1.400e-05
    Cl-             1.400e-05   1.365e-05    -4.854    -4.865    -0.011     18.07
    HCl             2.966e-12   2.967e-12   -11.528   -11.528     0.000     (0)  
@@ -128,31 +128,31 @@ H(0)          5.636e-24
    H2              2.818e-24   2.818e-24   -23.550   -23.550     0.000     28.61
 K             2.800e-05
    K+              2.799e-05   2.730e-05    -4.553    -4.564    -0.011      9.00
-   KHCO3           3.902e-09   3.902e-09    -8.409    -8.409     0.000     41.03
+   KHCO3           3.904e-09   3.904e-09    -8.408    -8.408     0.000     41.03
    KSO4-           3.777e-09   3.685e-09    -8.423    -8.434    -0.011     14.13
 Mg            2.900e-05
    Mg+2            2.884e-05   2.611e-05    -4.540    -4.583    -0.043    -21.86
-   MgHCO3+         1.003e-07   9.778e-08    -6.999    -7.010    -0.011      5.47
-   MgSO4           6.066e-08   6.067e-08    -7.217    -7.217     0.000     -7.92
-   MgCO3           5.927e-10   5.927e-10    -9.227    -9.227     0.000    -17.09
+   MgHCO3+         1.003e-07   9.784e-08    -6.999    -7.009    -0.011      5.47
+   MgSO4           6.065e-08   6.066e-08    -7.217    -7.217     0.000     -7.92
+   MgCO3           5.930e-10   5.931e-10    -9.227    -9.227     0.000    -17.09
    MgOH+           1.540e-10   1.503e-10    -9.812    -9.823    -0.011     (0)  
-   Mg(SO4)2-2      1.957e-12   1.773e-12   -11.709   -11.751    -0.043     -8.04
+   Mg(SO4)2-2      1.956e-12   1.773e-12   -11.709   -11.751    -0.043     -8.04
 Na            1.340e-04
    Na+             1.339e-04   1.306e-04    -3.873    -3.884    -0.011     -1.49
-   NaHCO3          3.640e-08   3.641e-08    -7.439    -7.439     0.000     31.73
+   NaHCO3          3.643e-08   3.643e-08    -7.439    -7.438     0.000     31.73
    NaSO4-          1.934e-08   1.887e-08    -7.713    -7.724    -0.011    -22.22
    NaOH            2.095e-22   2.096e-22   -21.679   -21.679     0.000     (0)  
 O(0)          0.000e+00
    O2              0.000e+00   0.000e+00   -45.280   -45.280     0.000     30.40
 S(6)          1.000e-05
-   SO4-2           9.805e-06   8.873e-06    -5.009    -5.052    -0.043     15.25
-   CaSO4           1.108e-07   1.108e-07    -6.955    -6.955     0.000      7.50
-   MgSO4           6.066e-08   6.067e-08    -7.217    -7.217     0.000     -7.92
+   SO4-2           9.805e-06   8.872e-06    -5.009    -5.052    -0.043     15.25
+   CaSO4           1.111e-07   1.111e-07    -6.954    -6.954     0.000      7.50
+   MgSO4           6.065e-08   6.066e-08    -7.217    -7.217     0.000     -7.92
    NaSO4-          1.934e-08   1.887e-08    -7.713    -7.724    -0.011    -22.22
    KSO4-           3.777e-09   3.685e-09    -8.423    -8.434    -0.011     14.13
-   HSO4-           5.582e-10   5.443e-10    -9.253    -9.264    -0.011     40.27
-   Mg(SO4)2-2      1.957e-12   1.773e-12   -11.709   -11.751    -0.043     -8.04
-   CaHSO4+         4.713e-13   4.596e-13   -12.327   -12.338    -0.011     (0)  
+   HSO4-           5.581e-10   5.443e-10    -9.253    -9.264    -0.011     40.27
+   Mg(SO4)2-2      1.956e-12   1.773e-12   -11.709   -11.751    -0.043     -8.04
+   CaHSO4+         4.725e-13   4.608e-13   -12.326   -12.337    -0.011     (0)  
 Si            2.730e-04
    H4SiO4          2.729e-04   2.730e-04    -3.564    -3.564     0.000     52.08
    H3SiO4-         6.542e-08   6.379e-08    -7.184    -7.195    -0.011     27.96
@@ -162,7 +162,7 @@ Si            2.730e-04
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
-  Anhydrite        -4.93     -9.21   -4.28  CaSO4
+  Anhydrite        -4.93     -9.20   -4.28  CaSO4
   Aragonite        -3.44    -11.78   -8.34  CaCO3
   Arcanite        -12.30    -14.18   -1.88  K2SO4
   Calcite          -3.30    -11.78   -8.48  CaCO3
@@ -171,7 +171,7 @@ Si            2.730e-04
   CO2(g)           -1.87     -3.34   -1.47  CO2
   Dolomite         -6.90    -23.98  -17.08  CaMg(CO3)2
   Epsomite         -7.90     -9.64   -1.74  MgSO4:7H2O
-  Gypsum           -4.62     -9.21   -4.58  CaSO4:2H2O
+  Gypsum           -4.62     -9.20   -4.58  CaSO4:2H2O
   H2(g)           -20.45    -23.55   -3.10  H2
   H2O(g)           -1.50     -0.00    1.50  H2O
   Halite          -10.32     -8.75    1.57  NaCl
@@ -214,14 +214,14 @@ Initial solution 2.
                                Volume (L)  =   1.00301
                         Viscosity (mPa s)  =   0.89080
                         Activity of water  =   1.000
-                 Ionic strength (mol/kgw)  =   1.313e-03
+                 Ionic strength (mol/kgw)  =   1.317e-03
                        Mass of water (kg)  =   1.000e+00
-                    Total carbon (mol/kg)  =   1.199e-03
-                       Total CO2 (mol/kg)  =   1.199e-03
+                    Total carbon (mol/kg)  =   1.200e-03
+                       Total CO2 (mol/kg)  =   1.200e-03
                          Temperature (°C)  =  25.00
                   Electrical balance (eq)  =  -1.400e-05
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.73
-                               Iterations  =   6 (13 overall)
+                               Iterations  =   6 (14 overall)
                                   Total H  = 1.110150e+02
                                   Total O  = 5.551125e+01
 
@@ -231,26 +231,26 @@ Initial solution 2.
    Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
    H+              1.647e-07   1.585e-07    -6.783    -6.800    -0.017      0.00
-   OH-             6.652e-08   6.386e-08    -7.177    -7.195    -0.018     -4.10
+   OH-             6.653e-08   6.386e-08    -7.177    -7.195    -0.018     -4.10
    H2O             5.551e+01   1.000e+00     1.744    -0.000     0.000     18.07
-C(4)          1.199e-03
-   HCO3-           8.907e-04   8.558e-04    -3.050    -3.068    -0.017     24.58
-   CO2             3.049e-04   3.050e-04    -3.516    -3.516     0.000     34.43
-   CaHCO3+         2.484e-06   2.387e-06    -5.605    -5.622    -0.017      9.68
-   MgHCO3+         6.230e-07   5.982e-07    -6.206    -6.223    -0.018      5.48
-   CO3-2           2.971e-07   2.532e-07    -6.527    -6.597    -0.069     -3.92
-   NaHCO3          1.851e-07   1.852e-07    -6.733    -6.732     0.000     31.73
-   CaCO3           9.299e-08   9.302e-08    -7.032    -7.031     0.000    -14.60
-   KHCO3           1.467e-08   1.467e-08    -7.834    -7.834     0.000     41.03
-   MgCO3           1.443e-08   1.444e-08    -7.841    -7.841     0.000    -17.09
-   (CO2)2          1.706e-09   1.707e-09    -8.768    -8.768     0.000     68.87
+C(4)          1.200e-03
+   HCO3-           8.924e-04   8.574e-04    -3.049    -3.067    -0.017     24.58
+   CO2             3.055e-04   3.055e-04    -3.515    -3.515     0.000     34.43
+   CaHCO3+         7.574e-07   7.279e-07    -6.121    -6.138    -0.017    122.64
+   MgHCO3+         6.241e-07   5.992e-07    -6.205    -6.222    -0.018      5.48
+   CO3-2           2.978e-07   2.537e-07    -6.526    -6.596    -0.070     -3.92
+   NaHCO3          1.855e-07   1.856e-07    -6.732    -6.731     0.000     31.73
+   CaCO3           9.377e-08   9.380e-08    -7.028    -7.028     0.000    -14.60
+   KHCO3           1.470e-08   1.470e-08    -7.833    -7.833     0.000     41.03
+   MgCO3           1.446e-08   1.446e-08    -7.840    -7.840     0.000    -17.09
+   (CO2)2          1.713e-09   1.713e-09    -8.766    -8.766     0.000     68.87
 Ca            2.600e-04
-   Ca+2            2.567e-04   2.187e-04    -3.591    -3.660    -0.070    -18.13
-   CaHCO3+         2.484e-06   2.387e-06    -5.605    -5.622    -0.017      9.68
-   CaSO4           7.878e-07   7.880e-07    -6.104    -6.103     0.000      7.50
-   CaCO3           9.299e-08   9.302e-08    -7.032    -7.031     0.000    -14.60
-   CaOH+           2.385e-10   2.290e-10    -9.623    -9.640    -0.018     (0)  
-   CaHSO4+         8.550e-13   8.209e-13   -12.068   -12.086    -0.018     (0)  
+   Ca+2            2.584e-04   2.201e-04    -3.588    -3.657    -0.070    -18.13
+   CaSO4           7.926e-07   7.928e-07    -6.101    -6.101     0.000      7.50
+   CaHCO3+         7.574e-07   7.279e-07    -6.121    -6.138    -0.017    122.64
+   CaCO3           9.377e-08   9.380e-08    -7.028    -7.028     0.000    -14.60
+   CaOH+           2.400e-10   2.305e-10    -9.620    -9.637    -0.018     (0)  
+   CaHSO4+         8.602e-13   8.260e-13   -12.065   -12.083    -0.018     (0)  
 Cl            3.000e-05
    Cl-             3.000e-05   2.880e-05    -4.523    -4.541    -0.018     18.08
    HCl             1.571e-12   1.573e-12   -11.804   -11.803     0.001     (0)  
@@ -258,48 +258,48 @@ H(0)          3.555e-25
    H2              1.778e-25   1.778e-25   -24.750   -24.750     0.000     28.61
 K             4.000e-05
    K+              3.998e-05   3.838e-05    -4.398    -4.416    -0.018      9.01
-   KHCO3           1.467e-08   1.467e-08    -7.834    -7.834     0.000     41.03
-   KSO4-           1.231e-08   1.183e-08    -7.910    -7.927    -0.017     14.15
+   KHCO3           1.470e-08   1.470e-08    -7.833    -7.833     0.000     41.03
+   KSO4-           1.230e-08   1.183e-08    -7.910    -7.927    -0.017     14.15
 Mg            7.101e-05
-   Mg+2            7.005e-05   5.974e-05    -4.155    -4.224    -0.069    -21.81
-   MgHCO3+         6.230e-07   5.982e-07    -6.206    -6.223    -0.018      5.48
-   MgSO4           3.168e-07   3.170e-07    -6.499    -6.499     0.000     -7.92
-   MgCO3           1.443e-08   1.444e-08    -7.841    -7.841     0.000    -17.09
-   MgOH+           1.424e-09   1.369e-09    -8.847    -8.864    -0.017     (0)  
-   Mg(SO4)2-2      2.476e-11   2.116e-11   -10.606   -10.675    -0.068     -3.36
+   Mg+2            7.005e-05   5.973e-05    -4.155    -4.224    -0.069    -21.81
+   MgHCO3+         6.241e-07   5.992e-07    -6.205    -6.222    -0.018      5.48
+   MgSO4           3.166e-07   3.168e-07    -6.499    -6.499     0.000     -7.92
+   MgCO3           1.446e-08   1.446e-08    -7.840    -7.840     0.000    -17.09
+   MgOH+           1.424e-09   1.368e-09    -8.847    -8.864    -0.017     (0)  
+   Mg(SO4)2-2      2.474e-11   2.114e-11   -10.607   -10.675    -0.068     -3.35
 Na            2.590e-04
    Na+             2.588e-04   2.485e-04    -3.587    -3.605    -0.018     -1.47
-   NaHCO3          1.851e-07   1.852e-07    -6.733    -6.732     0.000     31.73
-   NaSO4-          8.532e-08   8.198e-08    -7.069    -7.086    -0.017    -20.41
+   NaHCO3          1.855e-07   1.856e-07    -6.732    -6.731     0.000     31.73
+   NaSO4-          8.529e-08   8.195e-08    -7.069    -7.086    -0.017    -20.40
    NaOH            1.587e-21   1.587e-21   -20.800   -20.799     0.000     (0)  
 O(0)          0.000e+00
    O2              0.000e+00   0.000e+00   -42.880   -42.880     0.000     30.40
 S(6)          2.500e-05
-   SO4-2           2.380e-05   2.026e-05    -4.623    -4.693    -0.070     15.76
-   CaSO4           7.878e-07   7.880e-07    -6.104    -6.103     0.000      7.50
-   MgSO4           3.168e-07   3.170e-07    -6.499    -6.499     0.000     -7.92
-   NaSO4-          8.532e-08   8.198e-08    -7.069    -7.086    -0.017    -20.41
-   KSO4-           1.231e-08   1.183e-08    -7.910    -7.927    -0.017     14.15
-   HSO4-           3.252e-10   3.123e-10    -9.488    -9.505    -0.018     40.28
-   Mg(SO4)2-2      2.476e-11   2.116e-11   -10.606   -10.675    -0.068     -3.36
-   CaHSO4+         8.550e-13   8.209e-13   -12.068   -12.086    -0.018     (0)  
+   SO4-2           2.380e-05   2.026e-05    -4.624    -4.693    -0.070     15.76
+   CaSO4           7.926e-07   7.928e-07    -6.101    -6.101     0.000      7.50
+   MgSO4           3.166e-07   3.168e-07    -6.499    -6.499     0.000     -7.92
+   NaSO4-          8.529e-08   8.195e-08    -7.069    -7.086    -0.017    -20.40
+   KSO4-           1.230e-08   1.183e-08    -7.910    -7.927    -0.017     14.15
+   HSO4-           3.251e-10   3.121e-10    -9.488    -9.506    -0.018     40.28
+   Mg(SO4)2-2      2.474e-11   2.114e-11   -10.607   -10.675    -0.068     -3.35
+   CaHSO4+         8.602e-13   8.260e-13   -12.065   -12.083    -0.018     (0)  
 Si            4.100e-04
    H4SiO4          4.096e-04   4.098e-04    -3.388    -3.387     0.000     52.08
    H3SiO4-         3.970e-07   3.812e-07    -6.401    -6.419    -0.018     27.98
-   H2SiO4-2        1.920e-13   1.636e-13   -12.717   -12.786    -0.069     (0)  
+   H2SiO4-2        1.920e-13   1.636e-13   -12.717   -12.786    -0.070     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
-  Anhydrite        -4.08     -8.35   -4.28  CaSO4
-  Aragonite        -1.92    -10.26   -8.34  CaCO3
+  Anhydrite        -4.07     -8.35   -4.28  CaSO4
+  Aragonite        -1.92    -10.25   -8.34  CaCO3
   Arcanite        -11.65    -13.53   -1.88  K2SO4
-  Calcite          -1.78    -10.26   -8.48  CaCO3
+  Calcite          -1.77    -10.25   -8.48  CaCO3
   Chalcedony        0.16     -3.39   -3.55  SiO2
   Chrysotile      -10.85     21.35   32.20  Mg3Si2O5(OH)4
-  CO2(g)           -2.05     -3.52   -1.47  CO2
-  Dolomite         -3.99    -21.08  -17.08  CaMg(CO3)2
+  CO2(g)           -2.05     -3.51   -1.47  CO2
+  Dolomite         -3.99    -21.07  -17.08  CaMg(CO3)2
   Epsomite         -7.18     -8.92   -1.74  MgSO4:7H2O
   Gypsum           -3.77     -8.35   -4.58  CaSO4:2H2O
   H2(g)           -21.65    -24.75   -3.10  H2
@@ -333,7 +333,7 @@ Solution 1:
              Al      0.000e+00  +   0.000e+00  =   0.000e+00
      Alkalinity      3.280e-04  +   8.200e-06  =   3.362e-04
           C(-4)      0.000e+00  +   0.000e+00  =   0.000e+00
-           C(4)      7.825e-04  +   0.000e+00  =   7.825e-04
+           C(4)      7.828e-04  +   0.000e+00  =   7.828e-04
              Ca      7.800e-05  +  -2.550e-06  =   7.545e-05
              Cl      1.400e-05  +   0.000e+00  =   1.400e-05
            H(0)      0.000e+00  +   0.000e+00  =   0.000e+00
@@ -352,7 +352,7 @@ Solution 2:
              Al      0.000e+00  +   0.000e+00  =   0.000e+00
      Alkalinity      8.951e-04  +  -1.480e-05  =   8.803e-04
           C(-4)      0.000e+00  +   0.000e+00  =   0.000e+00
-           C(4)      1.199e-03  +   0.000e+00  =   1.199e-03
+           C(4)      1.200e-03  +   0.000e+00  =   1.200e-03
              Ca      2.600e-04  +   0.000e+00  =   2.600e-04
              Cl      3.000e-05  +   0.000e+00  =   3.000e-05
            H(0)      0.000e+00  +   0.000e+00  =   0.000e+00
@@ -373,8 +373,8 @@ Phase mole transfers:                 Minimum        Maximum   Formula
          Gypsum      1.500e-05      1.413e-05      1.588e-05   CaSO4:2H2O                 ( -4.62, -3.77)
       Kaolinite     -3.392e-05     -5.587e-05     -1.224e-05   Al2Si2O5(OH)4              (      ,      )
 Ca-Montmorillon     -8.090e-05     -1.100e-04     -5.154e-05   Ca0.165Al2.33Si3.67O10(OH  (      ,      )
-         CO2(g)      3.006e-04      2.363e-04      3.656e-04   CO2                        ( -1.87, -2.05)
-        Calcite      1.161e-04      1.007e-04      1.309e-04   CaCO3                      ( -3.30, -1.78)
+         CO2(g)      3.009e-04      2.365e-04      3.659e-04   CO2                        ( -1.87, -2.05)
+        Calcite      1.161e-04      1.007e-04      1.309e-04   CaCO3                      ( -3.30, -1.77)
         Biotite      1.370e-05      1.317e-05      1.370e-05   KMg3AlSi3O10(OH)2          (      ,      )
     Plagioclase      1.758e-04      1.582e-04      1.935e-04   Na0.62Ca0.38Al1.38Si2.62O  (      ,      )
 
@@ -395,7 +395,7 @@ Solution 1:
              Al      0.000e+00  +   0.000e+00  =   0.000e+00
      Alkalinity      3.280e-04  +   8.200e-06  =   3.362e-04
           C(-4)      0.000e+00  +   0.000e+00  =   0.000e+00
-           C(4)      7.825e-04  +   0.000e+00  =   7.825e-04
+           C(4)      7.828e-04  +   0.000e+00  =   7.828e-04
              Ca      7.800e-05  +  -2.550e-06  =   7.545e-05
              Cl      1.400e-05  +   0.000e+00  =   1.400e-05
            H(0)      0.000e+00  +   0.000e+00  =   0.000e+00
@@ -414,7 +414,7 @@ Solution 2:
              Al      0.000e+00  +   0.000e+00  =   0.000e+00
      Alkalinity      8.951e-04  +  -1.480e-05  =   8.803e-04
           C(-4)      0.000e+00  +   0.000e+00  =   0.000e+00
-           C(4)      1.199e-03  +   0.000e+00  =   1.199e-03
+           C(4)      1.200e-03  +   0.000e+00  =   1.200e-03
              Ca      2.600e-04  +   0.000e+00  =   2.600e-04
              Cl      3.000e-05  +   0.000e+00  =   3.000e-05
            H(0)      0.000e+00  +   0.000e+00  =   0.000e+00
@@ -434,8 +434,8 @@ Phase mole transfers:                 Minimum        Maximum   Formula
          Halite      1.600e-05      1.490e-05      1.710e-05   NaCl                       (-10.32, -9.72)
          Gypsum      1.500e-05      1.413e-05      1.588e-05   CaSO4:2H2O                 ( -4.62, -3.77)
       Kaolinite     -1.282e-04     -1.403e-04     -1.159e-04   Al2Si2O5(OH)4              (      ,      )
-         CO2(g)      3.140e-04      2.490e-04      3.795e-04   CO2                        ( -1.87, -2.05)
-        Calcite      1.028e-04      8.680e-05      1.182e-04   CaCO3                      ( -3.30, -1.78)
+         CO2(g)      3.143e-04      2.493e-04      3.798e-04   CO2                        ( -1.87, -2.05)
+        Calcite      1.028e-04      8.680e-05      1.182e-04   CaCO3                      ( -3.30, -1.77)
      Chalcedony     -1.084e-04     -1.473e-04     -6.906e-05   SiO2                       ( -0.01,  0.16)
         Biotite      1.370e-05      1.317e-05      1.370e-05   KMg3AlSi3O10(OH)2          (      ,      )
     Plagioclase      1.758e-04      1.582e-04      1.935e-04   Na0.62Ca0.38Al1.38Si2.62O  (      ,      )
diff --git a/ex17.out b/ex17.out
index d3673e9a..261b7534 100644
--- a/ex17.out
+++ b/ex17.out
@@ -14,6 +14,7 @@ Reading data base.
 	EXCHANGE_SPECIES
 	SURFACE_MASTER_SPECIES
 	SURFACE_SPECIES
+	MEAN_GAMMAS
 	END
 ------------------------------------
 Reading input data for simulation 1.
@@ -90,7 +91,7 @@ Initial solution 1.	Black Sea water
 
                                        pH  =   8.000    
                                        pe  =   4.000    
-      Specific Conductance (µS/cm,  25°C)  = 29775
+      Specific Conductance (µS/cm,  25°C)  = 29777
                           Density (g/cm³)  =   1.01091
                                Volume (L)  =   1.00789
                         Viscosity (mPa s)  =   0.92658
@@ -212,7 +213,7 @@ Initial solution 2.	Composition during halite precipitation
 
                                        pH  =   5.000    
                                        pe  =   4.000    
-      Specific Conductance (µS/cm,  25°C)  = 149839
+      Specific Conductance (µS/cm,  25°C)  = 150248
                           Density (g/cm³)  =   1.27237
                                Volume (L)  =   1.13163
                         Viscosity (mPa s)  =   3.75438
diff --git a/ex17b.out b/ex17b.out
index 4eec2395..1d5ea13f 100644
--- a/ex17b.out
+++ b/ex17b.out
@@ -14,6 +14,7 @@ Reading data base.
 	EXCHANGE_SPECIES
 	SURFACE_MASTER_SPECIES
 	SURFACE_SPECIES
+	MEAN_GAMMAS
 	END
 ------------------------------------
 Reading input data for simulation 1.
@@ -92,7 +93,7 @@ Initial solution 1.	Black Sea water
 
                                        pH  =   8.000    
                                        pe  =   4.000    
-      Specific Conductance (µS/cm,  25°C)  = 29775
+      Specific Conductance (µS/cm,  25°C)  = 29777
                           Density (g/cm³)  =   1.01091
                                Volume (L)  =   1.00789
                         Viscosity (mPa s)  =   0.92658
@@ -255,7 +256,7 @@ Polyhalite       -9.73   -23.47    -13.74    0.000e+00           0   0.000e+00
 
                                        pH  =   8.000      Charge balance
                                        pe  =   4.000      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  25°C)  = 29775
+      Specific Conductance (µS/cm,  25°C)  = 29777
                           Density (g/cm³)  =   1.01091
                                Volume (L)  =   1.00789
                         Viscosity (mPa s)  =   0.92658
@@ -414,7 +415,7 @@ Polyhalite       -7.26   -21.00    -13.74    0.000e+00           0   0.000e+00
 
                                        pH  =   7.848      Charge balance
                                        pe  =   4.000      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  25°C)  = 73054
+      Specific Conductance (µS/cm,  25°C)  = 73063
                           Density (g/cm³)  =   1.03527
                                Volume (L)  =   0.35767
                         Viscosity (mPa s)  =   0.99372
@@ -573,7 +574,7 @@ Polyhalite       -6.70   -20.44    -13.74    0.000e+00           0   0.000e+00
 
                                        pH  =   7.793      Charge balance
                                        pe  =   4.000      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  25°C)  = 88022
+      Specific Conductance (µS/cm,  25°C)  = 88035
                           Density (g/cm³)  =   1.04464
                                Volume (L)  =   0.28547
                         Viscosity (mPa s)  =   1.02215
@@ -732,7 +733,7 @@ Polyhalite       -5.93   -19.68    -13.74    0.000e+00           0   0.000e+00
 
                                        pH  =   7.710      Charge balance
                                        pe  =   4.000      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  25°C)  = 110997
+      Specific Conductance (µS/cm,  25°C)  = 111017
                           Density (g/cm³)  =   1.06016
                                Volume (L)  =   0.21331
                         Viscosity (mPa s)  =   1.07296
@@ -891,7 +892,7 @@ Polyhalite       -4.92   -18.67    -13.74    0.000e+00           0   0.000e+00
 
                                        pH  =   7.595      Charge balance
                                        pe  =   4.000      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  25°C)  = 149856
+      Specific Conductance (µS/cm,  25°C)  = 149892
                           Density (g/cm³)  =   1.09018
                                Volume (L)  =   0.14120
                         Viscosity (mPa s)  =   1.18635
@@ -1050,7 +1051,7 @@ Polyhalite       -4.70   -18.44    -13.74    0.000e+00           0   0.000e+00
 
                                        pH  =   7.573      Charge balance
                                        pe  =   4.000      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  25°C)  = 163778
+      Specific Conductance (µS/cm,  25°C)  = 163822
                           Density (g/cm³)  =   1.10237
                                Volume (L)  =   0.12317
                         Viscosity (mPa s)  =   1.23905
@@ -1209,7 +1210,7 @@ Polyhalite       -4.40   -18.15    -13.74    0.000e+00           0   0.000e+00
 
                                        pH  =   7.546      Charge balance
                                        pe  =   4.000      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  25°C)  = 180007
+      Specific Conductance (µS/cm,  25°C)  = 180062
                           Density (g/cm³)  =   1.11850
                                Volume (L)  =   0.10515
                         Viscosity (mPa s)  =   1.31607
@@ -1368,7 +1369,7 @@ Polyhalite       -4.00   -17.74    -13.74    0.000e+00           0   0.000e+00
 
                                        pH  =   7.508      Charge balance
                                        pe  =   4.000      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  25°C)  = 198384
+      Specific Conductance (µS/cm,  25°C)  = 198454
                           Density (g/cm³)  =   1.14090
                                Volume (L)  =   0.08716
                         Viscosity (mPa s)  =   1.43886
@@ -1527,7 +1528,7 @@ Polyhalite       -3.38   -17.12    -13.74    0.000e+00           0   0.000e+00
 
                                        pH  =   7.454      Charge balance
                                        pe  =   4.000      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  25°C)  = 216929
+      Specific Conductance (µS/cm,  25°C)  = 217024
                           Density (g/cm³)  =   1.17419
                                Volume (L)  =   0.06922
                         Viscosity (mPa s)  =   1.66307
@@ -1686,7 +1687,7 @@ Polyhalite       -2.55   -16.29    -13.74    0.000e+00           0   0.000e+00
 
                                        pH  =   7.359      Charge balance
                                        pe  =   4.000      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  25°C)  = 226117
+      Specific Conductance (µS/cm,  25°C)  = 226248
                           Density (g/cm³)  =   1.21418
                                Volume (L)  =   0.05088
                         Viscosity (mPa s)  =   2.03087
@@ -1845,7 +1846,7 @@ Polyhalite       -1.68   -15.43    -13.74    0.000e+00           0   0.000e+00
 
                                        pH  =   7.364      Charge balance
                                        pe  =   4.000      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  25°C)  = 214023
+      Specific Conductance (µS/cm,  25°C)  = 214242
                           Density (g/cm³)  =   1.21997
                                Volume (L)  =   0.03050
                         Viscosity (mPa s)  =   2.19817
@@ -2004,7 +2005,7 @@ Polyhalite       -1.34   -15.08    -13.74    0.000e+00           0   0.000e+00
 
                                        pH  =   7.367      Charge balance
                                        pe  =   4.000      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  25°C)  = 207654
+      Specific Conductance (µS/cm,  25°C)  = 207916
                           Density (g/cm³)  =   1.22336
                                Volume (L)  =   0.02541
                         Viscosity (mPa s)  =   2.30055
@@ -2163,7 +2164,7 @@ Polyhalite       -0.87   -14.62    -13.74    0.000e+00           0   0.000e+00
 
                                        pH  =   7.371      Charge balance
                                        pe  =   4.000      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  25°C)  = 197529
+      Specific Conductance (µS/cm,  25°C)  = 197853
                           Density (g/cm³)  =   1.22919
                                Volume (L)  =   0.02033
                         Viscosity (mPa s)  =   2.48495
@@ -2322,7 +2323,7 @@ Polyhalite       -0.42   -14.16    -13.74    0.000e+00           0   0.000e+00
 
                                        pH  =   7.375      Charge balance
                                        pe  =   4.000      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  25°C)  = 185821
+      Specific Conductance (µS/cm,  25°C)  = 186206
                           Density (g/cm³)  =   1.23656
                                Volume (L)  =   0.01675
                         Viscosity (mPa s)  =   2.73450
@@ -2481,7 +2482,7 @@ Polyhalite       -0.26   -14.00    -13.74    0.000e+00           0   0.000e+00
 
                                        pH  =   7.377      Charge balance
                                        pe  =   4.000      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  25°C)  = 181272
+      Specific Conductance (µS/cm,  25°C)  = 181678
                           Density (g/cm³)  =   1.23961
                                Volume (L)  =   0.01574
                         Viscosity (mPa s)  =   2.84317
@@ -2640,7 +2641,7 @@ Polyhalite       -0.08   -13.82    -13.74    0.000e+00           0   0.000e+00
 
                                        pH  =   7.379      Charge balance
                                        pe  =   4.000      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  25°C)  = 175925
+      Specific Conductance (µS/cm,  25°C)  = 176353
                           Density (g/cm³)  =   1.24332
                                Volume (L)  =   0.01472
                         Viscosity (mPa s)  =   2.98015
@@ -2799,7 +2800,7 @@ Polyhalite        0.00   -13.74    -13.74    0.000e+00   2.746e-04   2.746e-04
 
                                        pH  =   7.379      Charge balance
                                        pe  =   4.000      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  25°C)  = 169804
+      Specific Conductance (µS/cm,  25°C)  = 170258
                           Density (g/cm³)  =   1.24638
                                Volume (L)  =   0.01369
                         Viscosity (mPa s)  =   3.12540
@@ -2958,7 +2959,7 @@ Polyhalite        0.00   -13.74    -13.74    2.746e-04   7.008e-04   4.262e-04
 
                                        pH  =   7.378      Charge balance
                                        pe  =   4.000      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  25°C)  = 162768
+      Specific Conductance (µS/cm,  25°C)  = 163252
                           Density (g/cm³)  =   1.24930
                                Volume (L)  =   0.01264
                         Viscosity (mPa s)  =   3.29229
@@ -3117,7 +3118,7 @@ Polyhalite        0.00   -13.74    -13.74    7.008e-04   9.425e-04   2.417e-04
 
                                        pH  =   7.377      Charge balance
                                        pe  =   4.000      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  25°C)  = 157939
+      Specific Conductance (µS/cm,  25°C)  = 158442
                           Density (g/cm³)  =   1.25155
                                Volume (L)  =   0.01201
                         Viscosity (mPa s)  =   3.41850
@@ -3276,7 +3277,7 @@ Polyhalite        0.00   -13.74    -13.74    9.425e-04   1.172e-03   2.296e-04
 
                                        pH  =   7.376      Charge balance
                                        pe  =   4.000      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  25°C)  = 152554
+      Specific Conductance (µS/cm,  25°C)  = 153077
                           Density (g/cm³)  =   1.25429
                                Volume (L)  =   0.01139
                         Viscosity (mPa s)  =   3.57162
@@ -3435,7 +3436,7 @@ Polyhalite        0.00   -13.74    -13.74    1.172e-03   1.369e-03   1.969e-04
 
                                        pH  =   7.378      Charge balance
                                        pe  =   4.000      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  25°C)  = 146876
+      Specific Conductance (µS/cm,  25°C)  = 147417
                           Density (g/cm³)  =   1.25755
                                Volume (L)  =   0.01081
                         Viscosity (mPa s)  =   3.74839
@@ -3594,7 +3595,7 @@ Polyhalite        0.00   -13.74    -13.74    1.369e-03   1.563e-03   1.942e-04
 
                                        pH  =   7.386      Charge balance
                                        pe  =   4.000      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  25°C)  = 139761
+      Specific Conductance (µS/cm,  25°C)  = 140319
                           Density (g/cm³)  =   1.26219
                                Volume (L)  =   0.01020
                         Viscosity (mPa s)  =   3.99402
@@ -3753,7 +3754,7 @@ Polyhalite        0.00   -13.74    -13.74    1.563e-03   1.740e-03   1.768e-04
 
                                        pH  =   7.394      Charge balance
                                        pe  =   4.000      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  25°C)  = 131643
+      Specific Conductance (µS/cm,  25°C)  = 132216
                           Density (g/cm³)  =   1.26804
                                Volume (L)  =   0.00958
                         Viscosity (mPa s)  =   4.31212
diff --git a/ex18.out b/ex18.out
index 8c1a47c5..43e3a7e0 100644
--- a/ex18.out
+++ b/ex18.out
@@ -13,7 +13,7 @@ Reading data base.
 	EXCHANGE_SPECIES
 	SURFACE_MASTER_SPECIES
 	SURFACE_SPECIES
-	CALCULATE_VALUES
+	MEAN_GAMMAS
 	RATES
 	END
 ------------------------------------
@@ -118,18 +118,18 @@ Initial solution 1.	Recharge number 3
 
                                        pH  =   7.550    
                                        pe  =   0.000    
-      Specific Conductance (µS/cm,  10°C)  = 277
+      Specific Conductance (µS/cm,  10°C)  = 278
                           Density (g/cm³)  =   0.99999
                                Volume (L)  =   1.00035
-                        Viscosity (mPa s)  =   1.31356
+                        Viscosity (mPa s)  =   1.31358
                         Activity of water  =   1.000
-                 Ionic strength (mol/kgw)  =   6.542e-03
+                 Ionic strength (mol/kgw)  =   6.588e-03
                        Mass of water (kg)  =   1.000e+00
-                 Total alkalinity (eq/kg)  =   4.016e-03
+                 Total alkalinity (eq/kg)  =   4.014e-03
                        Total CO2 (mol/kg)  =   4.300e-03
                          Temperature (°C)  =   9.90
-                  Electrical balance (eq)  =   1.063e-04
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   1.24
+                  Electrical balance (eq)  =   1.077e-04
+ Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   1.25
                                Iterations  =   8
                                   Total H  = 1.110164e+02
                                   Total O  = 5.551946e+01
@@ -143,95 +143,95 @@ Initial solution 1.	Recharge number 3
    H+              3.038e-08   2.818e-08    -7.517    -7.550    -0.033      0.00
    H2O             5.551e+01   9.999e-01     1.744    -0.000     0.000     18.02
 C(4)          4.300e-03
-   HCO3-           3.929e-03   3.622e-03    -2.406    -2.441    -0.035     22.89
-   CO2             2.971e-04   2.974e-04    -3.527    -3.527     0.000     33.66
-   MgHCO3+         3.094e-05   2.845e-05    -4.510    -4.546    -0.036      4.93
-   CaHCO3+         3.027e-05   2.794e-05    -4.519    -4.554    -0.035      8.96
-   CO3-2           5.765e-06   4.167e-06    -5.239    -5.380    -0.141     -6.10
-   CaCO3           4.730e-06   4.737e-06    -5.325    -5.324     0.001    -14.66
-   MgCO3           2.204e-06   2.208e-06    -5.657    -5.656     0.001    -17.07
-   FeHCO3+         2.086e-07   1.919e-07    -6.681    -6.717    -0.036     (0)  
-   FeCO3           5.288e-08   5.296e-08    -7.277    -7.276     0.001     (0)  
-   NaHCO3          3.675e-08   3.686e-08    -7.435    -7.433     0.001     31.86
-   KHCO3           2.291e-08   2.291e-08    -7.640    -7.640     0.000     40.92
-   (CO2)2          9.408e-10   9.423e-10    -9.026    -9.026     0.001     67.31
+   HCO3-           3.951e-03   3.642e-03    -2.403    -2.439    -0.035     22.89
+   CO2             2.987e-04   2.990e-04    -3.525    -3.524     0.000     33.66
+   MgHCO3+         3.108e-05   2.857e-05    -4.508    -4.544    -0.037      4.93
+   CaHCO3+         6.407e-06   5.913e-06    -5.193    -5.228    -0.035    121.93
+   CO3-2           5.802e-06   4.190e-06    -5.236    -5.378    -0.141     -6.10
+   CaCO3           4.848e-06   4.855e-06    -5.314    -5.314     0.001    -14.66
+   MgCO3           2.214e-06   2.217e-06    -5.655    -5.654     0.001    -17.07
+   FeHCO3+         2.093e-07   1.925e-07    -6.679    -6.716    -0.036     (0)  
+   FeCO3           5.305e-08   5.313e-08    -7.275    -7.275     0.001     (0)  
+   NaHCO3          3.694e-08   3.705e-08    -7.433    -7.431     0.001     31.86
+   KHCO3           2.302e-08   2.303e-08    -7.638    -7.638     0.000     40.92
+   (CO2)2          9.509e-10   9.523e-10    -9.022    -9.021     0.001     67.31
 Ca            1.200e-03
-   Ca+2            1.152e-03   8.324e-04    -2.938    -3.080    -0.141    -18.31
-   CaHCO3+         3.027e-05   2.794e-05    -4.519    -4.554    -0.035      8.96
-   CaSO4           1.277e-05   1.279e-05    -4.894    -4.893     0.001      6.78
-   CaCO3           4.730e-06   4.737e-06    -5.325    -5.324     0.001    -14.66
-   CaOH+           5.328e-09   4.901e-09    -8.273    -8.310    -0.036     (0)  
-   CaHSO4+         2.133e-12   1.962e-12   -11.671   -11.707    -0.036     (0)  
+   Ca+2            1.176e-03   8.486e-04    -2.930    -3.071    -0.142    -18.31
+   CaSO4           1.298e-05   1.300e-05    -4.887    -4.886     0.001      6.78
+   CaHCO3+         6.407e-06   5.913e-06    -5.193    -5.228    -0.035    121.93
+   CaCO3           4.848e-06   4.855e-06    -5.314    -5.314     0.001    -14.66
+   CaOH+           5.433e-09   4.996e-09    -8.265    -8.301    -0.036     (0)  
+   CaHSO4+         2.170e-12   1.995e-12   -11.664   -11.700    -0.036     (0)  
 Cl            2.000e-05
    Cl-             2.000e-05   1.838e-05    -4.699    -4.736    -0.037     17.40
-   FeCl+           1.461e-11   1.344e-11   -10.835   -10.872    -0.036     (0)  
-   HCl             1.948e-13   1.960e-13   -12.711   -12.708     0.003     (0)  
+   FeCl+           1.458e-11   1.341e-11   -10.836   -10.873    -0.036     (0)  
+   HCl             1.947e-13   1.960e-13   -12.711   -12.708     0.003     (0)  
 Fe(2)         1.000e-06
-   Fe+2            7.297e-07   5.298e-07    -6.137    -6.276    -0.139    -23.20
-   FeHCO3+         2.086e-07   1.919e-07    -6.681    -6.717    -0.036     (0)  
-   FeCO3           5.288e-08   5.296e-08    -7.277    -7.276     0.001     (0)  
-   FeSO4           6.844e-09   6.855e-09    -8.165    -8.164     0.001     39.09
-   FeOH+           1.965e-09   1.811e-09    -8.707    -8.742    -0.036     (0)  
-   FeCl+           1.461e-11   1.344e-11   -10.835   -10.872    -0.036     (0)  
-   Fe(OH)2         1.369e-13   1.371e-13   -12.864   -12.863     0.001     (0)  
-   FeHSO4+         1.357e-15   1.249e-15   -14.867   -14.904    -0.036     (0)  
-   Fe(OH)3-        1.678e-16   1.546e-16   -15.775   -15.811    -0.036     (0)  
+   Fe+2            7.288e-07   5.286e-07    -6.137    -6.277    -0.139    -23.19
+   FeHCO3+         2.093e-07   1.925e-07    -6.679    -6.716    -0.036     (0)  
+   FeCO3           5.305e-08   5.313e-08    -7.275    -7.275     0.001     (0)  
+   FeSO4           6.814e-09   6.824e-09    -8.167    -8.166     0.001     39.09
+   FeOH+           1.962e-09   1.807e-09    -8.707    -8.743    -0.036     (0)  
+   FeCl+           1.458e-11   1.341e-11   -10.836   -10.873    -0.036     (0)  
+   Fe(OH)2         1.366e-13   1.368e-13   -12.865   -12.864     0.001     (0)  
+   FeHSO4+         1.352e-15   1.243e-15   -14.869   -14.906    -0.036     (0)  
+   Fe(OH)3-        1.674e-16   1.542e-16   -15.776   -15.812    -0.036     (0)  
 H(0)          1.316e-18
-   H2              6.579e-19   6.588e-19   -18.182   -18.181     0.001     28.63
+   H2              6.578e-19   6.588e-19   -18.182   -18.181     0.001     28.63
 K             2.000e-05
-   K+              1.995e-05   1.833e-05    -4.700    -4.737    -0.037      8.43
-   KSO4-           2.828e-08   2.615e-08    -7.548    -7.582    -0.034     12.38
-   KHCO3           2.291e-08   2.291e-08    -7.640    -7.640     0.000     40.92
+   K+              1.995e-05   1.832e-05    -4.700    -4.737    -0.037      8.43
+   KSO4-           2.822e-08   2.609e-08    -7.549    -7.584    -0.034     12.38
+   KHCO3           2.302e-08   2.303e-08    -7.638    -7.638     0.000     40.92
 Mg            1.010e-03
-   Mg+2            9.648e-04   7.000e-04    -3.016    -3.155    -0.139    -21.10
-   MgHCO3+         3.094e-05   2.845e-05    -4.510    -4.546    -0.036      4.93
-   MgSO4           1.203e-05   1.206e-05    -4.920    -4.919     0.001    -14.55
-   MgCO3           2.204e-06   2.208e-06    -5.657    -5.656     0.001    -17.07
-   MgOH+           2.321e-08   2.144e-08    -7.634    -7.669    -0.034     (0)  
-   Mg(SO4)2-2      7.109e-09   5.202e-09    -8.148    -8.284    -0.136      1.52
+   Mg+2            9.647e-04   6.992e-04    -3.016    -3.155    -0.140    -21.10
+   MgHCO3+         3.108e-05   2.857e-05    -4.508    -4.544    -0.037      4.93
+   MgSO4           1.198e-05   1.202e-05    -4.921    -4.920     0.001    -14.55
+   MgCO3           2.214e-06   2.217e-06    -5.655    -5.654     0.001    -17.07
+   MgOH+           2.319e-08   2.142e-08    -7.635    -7.669    -0.034     (0)  
+   Mg(SO4)2-2      7.075e-09   5.172e-09    -8.150    -8.286    -0.136      1.55
 Na            2.000e-05
-   Na+             1.994e-05   1.836e-05    -4.700    -4.736    -0.036     -2.42
-   NaHCO3          3.675e-08   3.686e-08    -7.435    -7.433     0.001     31.86
-   NaSO4-          2.687e-08   2.478e-08    -7.571    -7.606    -0.035    -19.98
-   NaOH            1.896e-22   1.899e-22   -21.722   -21.721     0.001     (0)  
+   Na+             1.994e-05   1.835e-05    -4.700    -4.736    -0.036     -2.42
+   NaHCO3          3.694e-08   3.705e-08    -7.433    -7.431     0.001     31.86
+   NaSO4-          2.681e-08   2.471e-08    -7.572    -7.607    -0.035    -19.96
+   NaOH            1.896e-22   1.898e-22   -21.722   -21.722     0.001     (0)  
 O(0)          0.000e+00
    O2              0.000e+00   0.000e+00   -61.151   -61.151     0.001     28.94
 S(6)          1.600e-04
-   SO4-2           1.351e-04   9.732e-05    -3.869    -4.012    -0.143     14.48
-   CaSO4           1.277e-05   1.279e-05    -4.894    -4.893     0.001      6.78
-   MgSO4           1.203e-05   1.206e-05    -4.920    -4.919     0.001    -14.55
-   KSO4-           2.828e-08   2.615e-08    -7.548    -7.582    -0.034     12.38
-   NaSO4-          2.687e-08   2.478e-08    -7.571    -7.606    -0.035    -19.98
-   Mg(SO4)2-2      7.109e-09   5.202e-09    -8.148    -8.284    -0.136      1.52
-   FeSO4           6.844e-09   6.855e-09    -8.165    -8.164     0.001     39.09
-   HSO4-           2.131e-10   1.960e-10    -9.671    -9.708    -0.036     38.92
-   CaHSO4+         2.133e-12   1.962e-12   -11.671   -11.707    -0.036     (0)  
-   FeHSO4+         1.357e-15   1.249e-15   -14.867   -14.904    -0.036     (0)  
+   SO4-2           1.350e-04   9.710e-05    -3.870    -4.013    -0.143     14.49
+   CaSO4           1.298e-05   1.300e-05    -4.887    -4.886     0.001      6.78
+   MgSO4           1.198e-05   1.202e-05    -4.921    -4.920     0.001    -14.55
+   KSO4-           2.822e-08   2.609e-08    -7.549    -7.584    -0.034     12.38
+   NaSO4-          2.681e-08   2.471e-08    -7.572    -7.607    -0.035    -19.96
+   Mg(SO4)2-2      7.075e-09   5.172e-09    -8.150    -8.286    -0.136      1.55
+   FeSO4           6.814e-09   6.824e-09    -8.167    -8.166     0.001     39.09
+   HSO4-           2.127e-10   1.956e-10    -9.672    -9.709    -0.036     38.92
+   CaHSO4+         2.170e-12   1.995e-12   -11.664   -11.700    -0.036     (0)  
+   FeHSO4+         1.352e-15   1.243e-15   -14.869   -14.906    -0.036     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(283 K,   1 atm)
 
-  Anhydrite        -2.97     -7.09   -4.12  CaSO4
-  Aragonite        -0.20     -8.46   -8.25  CaCO3
-  Arcanite        -11.37    -13.49   -2.11  K2SO4
-  Calcite          -0.06     -8.46   -8.40  CaCO3
-  CH2O            -33.73    -33.73    0.00  CH2O
-  CO2(g)           -2.26     -3.53   -1.27  CO2
-  Dolomite         -0.11    -16.99  -16.88  CaMg(CO3)2
-  Epsomite         -5.33     -7.17   -1.83  MgSO4:7H2O
-  Gypsum           -2.49     -7.09   -4.60  CaSO4:2H2O
+  Anhydrite        -2.96     -7.08   -4.12  CaSO4
+  Aragonite        -0.19     -8.45   -8.25  CaCO3
+  Arcanite        -11.38    -13.49   -2.11  K2SO4
+  Calcite          -0.05     -8.45   -8.40  CaCO3
+  CH2O            -33.72    -33.72    0.00  CH2O
+  CO2(g)           -2.26     -3.52   -1.27  CO2
+  Dolomite         -0.10    -16.98  -16.88  CaMg(CO3)2
+  Epsomite         -5.34     -7.17   -1.83  MgSO4:7H2O
+  Gypsum           -2.49     -7.08   -4.60  CaSO4:2H2O
   H2(g)           -15.13    -18.18   -3.05  H2
   H2O(g)           -1.91     -0.00    1.91  H2O
   Halite          -11.03     -9.47    1.56  NaCl
   Hexahydrite      -5.58     -7.17   -1.59  MgSO4:6H2O
   Kieserite        -5.85     -7.17   -1.32  MgSO4:H2O
   Melanterite      -7.88    -10.29   -2.41  FeSO4:7H2O
-  Mirabilite      -11.51    -13.48   -1.97  Na2SO4:10H2O
+  Mirabilite      -11.51    -13.49   -1.97  Na2SO4:10H2O
   O2(g)           -58.39    -61.15   -2.76  O2
-  Siderite         -0.86    -11.66  -10.79  FeCO3
+  Siderite         -0.86    -11.65  -10.79  FeCO3
   Sylvite          -9.47     -9.47    0.00  KCl
-  Thenardite      -13.26    -13.48   -0.23  Na2SO4
+  Thenardite      -13.26    -13.49   -0.23  Na2SO4
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -256,21 +256,21 @@ Initial solution 2.	Mysse
 
                                        pH  =   6.610    
                                        pe  =   0.000    
-      Specific Conductance (µS/cm,  63°C)  = 10510
-                          Density (g/cm³)  =   0.98523
-                               Volume (L)  =   1.01939
-                        Viscosity (mPa s)  =   0.45611
+      Specific Conductance (µS/cm,  63°C)  = 10507
+                          Density (g/cm³)  =   0.98520
+                               Volume (L)  =   1.01942
+                        Viscosity (mPa s)  =   0.45609
                         Activity of water  =   0.999
-                 Ionic strength (mol/kgw)  =   7.104e-02
+                 Ionic strength (mol/kgw)  =   7.101e-02
                        Mass of water (kg)  =   1.000e+00
-                 Total alkalinity (eq/kg)  =   5.286e-03
+                 Total alkalinity (eq/kg)  =   5.294e-03
                        Total CO2 (mol/kg)  =   6.870e-03
                          Temperature (°C)  =  63.00
-                  Electrical balance (eq)  =   3.215e-03
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   3.23
+                  Electrical balance (eq)  =   3.207e-03
+ Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   3.22
                                Iterations  =   8 (16 overall)
                                   Total H  = 1.110179e+02
-                                  Total O  = 5.560451e+01
+                                  Total O  = 5.560452e+01
 
 ---------------------------------Redox couples---------------------------------
 
@@ -287,91 +287,91 @@ Initial solution 2.	Mysse
    H+              2.959e-07   2.455e-07    -6.529    -6.610    -0.081      0.00
    H2O             5.551e+01   9.985e-01     1.744    -0.001     0.000     18.35
 C(4)          6.870e-03
-   HCO3-           4.595e-03   3.660e-03    -2.338    -2.436    -0.099     25.86
-   CO2             1.753e-03   1.772e-03    -2.756    -2.751     0.005     36.36
-   CaHCO3+         2.484e-04   1.994e-04    -3.605    -3.700    -0.095     10.66
-   NaHCO3          1.852e-04   1.914e-04    -3.732    -3.718     0.014     31.20
-   MgHCO3+         6.121e-05   4.775e-05    -4.213    -4.321    -0.108      6.10
-   CaCO3           1.668e-05   1.695e-05    -4.778    -4.771     0.007    -14.51
-   KHCO3           5.118e-06   5.126e-06    -5.291    -5.290     0.001     41.50
-   CO3-2           2.699e-06   1.086e-06    -5.569    -5.964    -0.395     -2.58
-   MgCO3           1.518e-06   1.543e-06    -5.819    -5.812     0.007    -17.09
-   (CO2)2          1.559e-07   1.584e-07    -6.807    -6.800     0.007     72.72
-   FeHCO3+         1.158e-08   9.117e-09    -7.936    -8.040    -0.104     (0)  
-   FeCO3           6.385e-10   6.490e-10    -9.195    -9.188     0.007     (0)  
+   HCO3-           4.575e-03   3.644e-03    -2.340    -2.438    -0.099     25.86
+   CO2             1.746e-03   1.765e-03    -2.758    -2.753     0.005     36.36
+   CaHCO3+         2.772e-04   2.226e-04    -3.557    -3.653    -0.095    123.62
+   NaHCO3          1.844e-04   1.905e-04    -3.734    -3.720     0.014     31.20
+   MgHCO3+         6.093e-05   4.753e-05    -4.215    -4.323    -0.108      6.10
+   CaCO3           1.656e-05   1.683e-05    -4.781    -4.774     0.007    -14.51
+   KHCO3           5.096e-06   5.104e-06    -5.293    -5.292     0.001     41.50
+   CO3-2           2.687e-06   1.082e-06    -5.571    -5.966    -0.395     -2.58
+   MgCO3           1.511e-06   1.536e-06    -5.821    -5.814     0.007    -17.09
+   (CO2)2          1.545e-07   1.571e-07    -6.811    -6.804     0.007     72.72
+   FeHCO3+         1.153e-08   9.078e-09    -7.938    -8.042    -0.104     (0)  
+   FeCO3           6.358e-10   6.462e-10    -9.197    -9.190     0.007     (0)  
 Ca            1.128e-02
-   Ca+2            7.843e-03   3.171e-03    -2.106    -2.499    -0.393    -17.58
-   CaSO4           3.172e-03   3.224e-03    -2.499    -2.492     0.007      8.42
-   CaHCO3+         2.484e-04   1.994e-04    -3.605    -3.700    -0.095     10.66
-   CaCO3           1.668e-05   1.695e-05    -4.778    -4.771     0.007    -14.51
-   CaHSO4+         1.310e-08   1.031e-08    -7.883    -7.987    -0.104     (0)  
-   CaOH+           2.719e-09   2.141e-09    -8.566    -8.669    -0.104     (0)  
+   Ca+2            7.821e-03   3.163e-03    -2.107    -2.500    -0.393    -17.58
+   CaSO4           3.165e-03   3.217e-03    -2.500    -2.492     0.007      8.42
+   CaHCO3+         2.772e-04   2.226e-04    -3.557    -3.653    -0.095    123.62
+   CaCO3           1.656e-05   1.683e-05    -4.781    -4.774     0.007    -14.51
+   CaHSO4+         1.307e-08   1.029e-08    -7.884    -7.988    -0.104     (0)  
+   CaOH+           2.712e-09   2.135e-09    -8.567    -8.671    -0.104     (0)  
 Cl            1.785e-02
    Cl-             1.785e-02   1.388e-02    -1.748    -1.858    -0.109     18.29
    HCl             8.646e-10   9.269e-10    -9.063    -9.033     0.030     (0)  
-   FeCl+           6.060e-10   4.771e-10    -9.218    -9.321    -0.104     (0)  
+   FeCl+           6.061e-10   4.771e-10    -9.217    -9.321    -0.104     (0)  
 Fe(2)         4.000e-07
    Fe(HS)2         2.863e-07   2.910e-07    -6.543    -6.536     0.007     (0)  
    Fe+2            5.995e-08   2.491e-08    -7.222    -7.604    -0.381    -19.95
-   FeSO4           3.584e-08   3.643e-08    -7.446    -7.439     0.007     -6.81
-   FeHCO3+         1.158e-08   9.117e-09    -7.936    -8.040    -0.104     (0)  
-   Fe(HS)3-        4.609e-09   3.628e-09    -8.336    -8.440    -0.104     (0)  
-   FeCO3           6.385e-10   6.490e-10    -9.195    -9.188     0.007     (0)  
-   FeCl+           6.060e-10   4.771e-10    -9.218    -9.321    -0.104     (0)  
+   FeSO4           3.586e-08   3.645e-08    -7.445    -7.438     0.007     -6.81
+   FeHCO3+         1.153e-08   9.078e-09    -7.938    -8.042    -0.104     (0)  
+   Fe(HS)3-        4.609e-09   3.629e-09    -8.336    -8.440    -0.104     (0)  
+   FeCO3           6.358e-10   6.462e-10    -9.197    -9.190     0.007     (0)  
+   FeCl+           6.061e-10   4.771e-10    -9.217    -9.321    -0.104     (0)  
    FeOH+           5.020e-10   3.976e-10    -9.299    -9.401    -0.101     (0)  
    Fe(OH)2         2.540e-13   2.582e-13   -12.595   -12.588     0.007     (0)  
-   FeHSO4+         1.029e-13   8.100e-14   -12.988   -13.092    -0.104     (0)  
+   FeHSO4+         1.030e-13   8.105e-14   -12.987   -13.091    -0.104     (0)  
    Fe(OH)3-        6.860e-17   5.434e-17   -16.164   -16.265    -0.101     (0)  
 H(0)          1.219e-09
-   H2              6.097e-10   6.198e-10    -9.215    -9.208     0.007     28.58
+   H2              6.097e-10   6.197e-10    -9.215    -9.208     0.007     28.58
 K             2.540e-03
-   K+              2.340e-03   1.814e-03    -2.631    -2.741    -0.111     10.01
-   KSO4-           1.954e-04   1.605e-04    -3.709    -3.794    -0.085     15.45
-   KHCO3           5.118e-06   5.126e-06    -5.291    -5.290     0.001     41.50
+   K+              2.339e-03   1.814e-03    -2.631    -2.741    -0.110     10.01
+   KSO4-           1.955e-04   1.606e-04    -3.709    -3.794    -0.085     15.45
+   KHCO3           5.096e-06   5.104e-06    -5.293    -5.292     0.001     41.50
 Mg            4.540e-03
-   MgSO4           2.446e-03   2.527e-03    -2.612    -2.597     0.014     -0.04
-   Mg+2            1.986e-03   8.303e-04    -2.702    -3.081    -0.379    -22.49
-   MgHCO3+         6.121e-05   4.775e-05    -4.213    -4.321    -0.108      6.10
-   Mg(SO4)2-2      4.582e-05   2.013e-05    -4.339    -4.696    -0.357     26.89
-   MgCO3           1.518e-06   1.543e-06    -5.819    -5.812     0.007    -17.09
-   MgOH+           3.185e-07   2.573e-07    -6.497    -6.590    -0.093     (0)  
+   MgSO4           2.446e-03   2.528e-03    -2.611    -2.597     0.014     -0.04
+   Mg+2            1.985e-03   8.301e-04    -2.702    -3.081    -0.379    -22.49
+   MgHCO3+         6.093e-05   4.753e-05    -4.215    -4.323    -0.108      6.10
+   Mg(SO4)2-2      4.585e-05   2.015e-05    -4.339    -4.696    -0.357     26.88
+   MgCO3           1.511e-06   1.536e-06    -5.821    -5.814     0.007    -17.09
+   MgOH+           3.184e-07   2.572e-07    -6.497    -6.590    -0.093     (0)  
 Na            3.189e-02
    Na+             2.911e-02   2.304e-02    -1.536    -1.638    -0.102      0.09
-   NaSO4-          2.598e-03   2.072e-03    -2.585    -2.684    -0.098     -3.67
-   NaHCO3          1.852e-04   1.914e-04    -3.732    -3.718     0.014     31.20
+   NaSO4-          2.599e-03   2.073e-03    -2.585    -2.683    -0.098     -3.67
+   NaHCO3          1.844e-04   1.905e-04    -3.734    -3.720     0.014     31.20
    NaOH            1.044e-18   1.062e-18   -17.981   -17.974     0.007     (0)  
 O(0)          0.000e+00
-   O2              0.000e+00   0.000e+00   -63.096   -63.089     0.007     32.51
+   O2              0.000e+00   0.000e+00   -63.096   -63.088     0.007     32.51
 S(-2)         2.600e-04
    HS-             1.480e-04   1.145e-04    -3.830    -3.941    -0.112     21.38
    H2S             1.114e-04   1.132e-04    -3.953    -3.946     0.007     42.59
    Fe(HS)2         2.863e-07   2.910e-07    -6.543    -6.536     0.007     (0)  
-   Fe(HS)3-        4.609e-09   3.628e-09    -8.336    -8.440    -0.104     (0)  
-   S-2             1.440e-09   5.667e-10    -8.842    -9.247    -0.405     (0)  
+   Fe(HS)3-        4.609e-09   3.629e-09    -8.336    -8.440    -0.104     (0)  
+   S-2             1.440e-09   5.668e-10    -8.842    -9.247    -0.405     (0)  
    (H2S)2          1.351e-09   1.373e-09    -8.869    -8.862     0.007     27.88
 S(6)          1.986e-02
-   SO4-2           1.136e-02   4.441e-03    -1.945    -2.353    -0.408     23.91
-   CaSO4           3.172e-03   3.224e-03    -2.499    -2.492     0.007      8.42
-   NaSO4-          2.598e-03   2.072e-03    -2.585    -2.684    -0.098     -3.67
-   MgSO4           2.446e-03   2.527e-03    -2.612    -2.597     0.014     -0.04
-   KSO4-           1.954e-04   1.605e-04    -3.709    -3.794    -0.085     15.45
-   Mg(SO4)2-2      4.582e-05   2.013e-05    -4.339    -4.696    -0.357     26.89
-   HSO4-           3.436e-07   2.705e-07    -6.464    -6.568    -0.104     41.70
-   FeSO4           3.584e-08   3.643e-08    -7.446    -7.439     0.007     -6.81
-   CaHSO4+         1.310e-08   1.031e-08    -7.883    -7.987    -0.104     (0)  
-   FeHSO4+         1.029e-13   8.100e-14   -12.988   -13.092    -0.104     (0)  
+   SO4-2           1.136e-02   4.443e-03    -1.945    -2.352    -0.408     23.91
+   CaSO4           3.165e-03   3.217e-03    -2.500    -2.492     0.007      8.42
+   NaSO4-          2.599e-03   2.073e-03    -2.585    -2.683    -0.098     -3.67
+   MgSO4           2.446e-03   2.528e-03    -2.611    -2.597     0.014     -0.04
+   KSO4-           1.955e-04   1.606e-04    -3.709    -3.794    -0.085     15.45
+   Mg(SO4)2-2      4.585e-05   2.015e-05    -4.339    -4.696    -0.357     26.88
+   HSO4-           3.438e-07   2.706e-07    -6.464    -6.568    -0.104     41.70
+   FeSO4           3.586e-08   3.645e-08    -7.445    -7.438     0.007     -6.81
+   CaHSO4+         1.307e-08   1.029e-08    -7.884    -7.988    -0.104     (0)  
+   FeHSO4+         1.030e-13   8.105e-14   -12.987   -13.091    -0.104     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(336 K,   1 atm)
 
   Anhydrite        -0.11     -4.85   -4.75  CaSO4
-  Aragonite         0.21     -8.46   -8.67  CaCO3
+  Aragonite         0.20     -8.47   -8.67  CaCO3
   Arcanite         -6.28     -7.84   -1.55  K2SO4
-  Calcite           0.46     -8.46   -8.92  CaCO3
-  CH2O            -14.57    -14.57    0.00  CH2O
+  Calcite           0.46     -8.47   -8.92  CaCO3
+  CH2O            -14.58    -14.58    0.00  CH2O
   CO2(g)           -0.95     -2.75   -1.80  CO2
-  Dolomite          0.55    -17.51  -18.06  CaMg(CO3)2
+  Dolomite          0.54    -17.51  -18.06  CaMg(CO3)2
   Epsomite         -3.94     -5.44   -1.50  MgSO4:7H2O
   FeS(ppt)         -1.02     -4.93   -3.92  FeS
   Gypsum           -0.19     -4.85   -4.66  CaSO4:2H2O
@@ -404,7 +404,7 @@ Solution 1: Recharge number 3
 
                          Input          Delta    Input+Delta
              pH      7.550e+00  +   0.000e+00  =   7.550e+00
-     Alkalinity      4.016e-03  +   1.063e-04  =   4.122e-03
+     Alkalinity      4.014e-03  +   1.077e-04  =   4.122e-03
           C(-4)      0.000e+00  +   0.000e+00  =   0.000e+00
            C(4)      4.300e-03  +   0.000e+00  =   4.300e-03
              Ca      1.200e-03  +   0.000e+00  =   1.200e-03
@@ -428,7 +428,7 @@ Solution 2: Mysse
 
                          Input          Delta    Input+Delta
              pH      6.610e+00  +   0.000e+00  =   6.610e+00
-     Alkalinity      5.286e-03  +   0.000e+00  =   5.286e-03
+     Alkalinity      5.294e-03  +   0.000e+00  =   5.294e-03
           C(-4)      0.000e+00  +   0.000e+00  =   0.000e+00
            C(4)      6.870e-03  +   0.000e+00  =   6.870e-03
              Ca      1.128e-02  +   0.000e+00  =   1.128e-02
@@ -438,7 +438,7 @@ Solution 2: Mysse
            H(0)      1.219e-09  +   0.000e+00  =   1.219e-09
               K      2.540e-03  +   0.000e+00  =   2.540e-03
              Mg      4.540e-03  +   0.000e+00  =   4.540e-03
-             Na      3.189e-02  +  -1.229e-03  =   3.066e-02
+             Na      3.189e-02  +  -1.221e-03  =   3.067e-02
            O(0)      0.000e+00  +   0.000e+00  =   0.000e+00
           S(-2)      2.600e-04  +   0.000e+00  =   2.600e-04
            S(6)      1.986e-02  +   9.930e-04  =   2.085e-02
@@ -451,8 +451,8 @@ Solution 2: Mysse
 Isotopic composition of phases:
    13C Dolomite              3  +           0  =           3
     13C Calcite           -1.5  +           0  =        -1.5
-  34S Anhydrite           13.5  +   -0.715402  =     12.7846
-       13C CH2O            -25  +     3.93324  =    -21.0668
+  34S Anhydrite           13.5  +    -0.70933  =     12.7907
+       13C CH2O            -25  +     3.88835  =    -21.1116
      34S Pyrite            -22  +           2  =         -20
 
 Solution fractions:                   Minimum        Maximum
@@ -460,24 +460,24 @@ Solution fractions:                   Minimum        Maximum
    Solution   2      1.000e+00      1.000e+00      1.000e+00
 
 Phase mole transfers:                 Minimum        Maximum   Formula             (Approximate SI in solution 1, 2 at 336 K,   1 atm)
-       Dolomite      1.120e-02      1.022e-02      1.194e-02   CaMg(CO3)2                 (  1.06,  0.55)
-        Calcite     -2.404e-02     -2.597e-02     -2.113e-02   CaCO3                      (  0.46,  0.46)
-      Anhydrite      2.293e-02      2.037e-02      2.378e-02   CaSO4                      ( -2.35, -0.11)
-           CH2O      4.222e-03      2.482e-03      5.808e-03   CH2O                       (      ,      )
-       Goethite      9.866e-04      5.145e-04      1.418e-03   FeOOH                      (      ,      )
-         Pyrite     -9.872e-04     -1.417e-03     -5.162e-04   FeS2                       (      ,      )
-           MgX2     -7.666e-03     -8.591e-03     -6.972e-03   MgX2                       (      ,      )
-            NaX      1.533e-02      1.394e-02      1.718e-02   NaX                        (      ,      )
+       Dolomite      1.120e-02      1.022e-02      1.195e-02   CaMg(CO3)2                 (  1.07,  0.54)
+        Calcite     -2.404e-02     -2.597e-02     -2.112e-02   CaCO3                      (  0.47,  0.46)
+      Anhydrite      2.292e-02      2.037e-02      2.378e-02   CaSO4                      ( -2.34, -0.11)
+           CH2O      4.214e-03      2.473e-03      5.798e-03   CH2O                       (      ,      )
+       Goethite      9.845e-04      5.123e-04      1.415e-03   FeOOH                      (      ,      )
+         Pyrite     -9.851e-04     -1.414e-03     -5.140e-04   FeS2                       (      ,      )
+           MgX2     -7.669e-03     -8.595e-03     -6.972e-03   MgX2                       (      ,      )
+            NaX      1.534e-02      1.394e-02      1.719e-02   NaX                        (      ,      )
          Halite      1.531e-02      1.429e-02      1.633e-02   NaCl                       (-11.07, -5.09)
         Sylvite      2.520e-03      2.392e-03      2.648e-03   KCl                        ( -9.47, -4.60)
 
 Redox mole transfers:    
-          Fe(3)      9.866e-04
+          Fe(3)      9.845e-04
            H(0)     -1.219e-09
-          S(-2)     -2.234e-03
+          S(-2)     -2.230e-03
 
-Sum of residuals (epsilons in documentation):         2.312e+00
-Sum of delta/uncertainty limit:                       4.444e+00
+Sum of residuals (epsilons in documentation):         2.315e+00
+Sum of delta/uncertainty limit:                       4.435e+00
 Maximum fractional error in element concentration:    5.000e-02
 
 Model contains minimum number of phases.
@@ -488,7 +488,7 @@ Solution 1: Recharge number 3
 
                          Input          Delta    Input+Delta
              pH      7.550e+00  +   0.000e+00  =   7.550e+00
-     Alkalinity      4.016e-03  +   1.063e-04  =   4.122e-03
+     Alkalinity      4.014e-03  +   1.077e-04  =   4.122e-03
           C(-4)      0.000e+00  +   0.000e+00  =   0.000e+00
            C(4)      4.300e-03  +   0.000e+00  =   4.300e-03
              Ca      1.200e-03  +   0.000e+00  =   1.200e-03
@@ -512,9 +512,9 @@ Solution 2: Mysse
 
                          Input          Delta    Input+Delta
              pH      6.610e+00  +   0.000e+00  =   6.610e+00
-     Alkalinity      5.286e-03  +   0.000e+00  =   5.286e-03
+     Alkalinity      5.294e-03  +   0.000e+00  =   5.294e-03
           C(-4)      0.000e+00  +   0.000e+00  =   0.000e+00
-           C(4)      6.870e-03  +  -3.424e-04  =   6.528e-03
+           C(4)      6.870e-03  +  -3.383e-04  =   6.532e-03
              Ca      1.128e-02  +   0.000e+00  =   1.128e-02
              Cl      1.785e-02  +   0.000e+00  =   1.785e-02
           Fe(2)      4.000e-07  +   0.000e+00  =   4.000e-07
@@ -522,7 +522,7 @@ Solution 2: Mysse
            H(0)      1.219e-09  +   0.000e+00  =   1.219e-09
               K      2.540e-03  +   0.000e+00  =   2.540e-03
              Mg      4.540e-03  +   0.000e+00  =   4.540e-03
-             Na      3.189e-02  +  -1.229e-03  =   3.066e-02
+             Na      3.189e-02  +  -1.221e-03  =   3.067e-02
            O(0)      0.000e+00  +   0.000e+00  =   0.000e+00
           S(-2)      2.600e-04  +   0.000e+00  =   2.600e-04
            S(6)      1.986e-02  +   9.930e-04  =   2.085e-02
@@ -535,7 +535,7 @@ Solution 2: Mysse
 Isotopic composition of phases:
    13C Dolomite              3  +           2  =           5
     13C Calcite           -1.5  +          -1  =        -2.5
-  34S Anhydrite           13.5  +   -0.146098  =     13.3539
+  34S Anhydrite           13.5  +   -0.146689  =     13.3533
        13C CH2O            -25  +           5  =         -20
      34S Pyrite            -22  +           2  =         -20
 
@@ -544,24 +544,24 @@ Solution fractions:                   Minimum        Maximum
    Solution   2      1.000e+00      1.000e+00      1.000e+00
 
 Phase mole transfers:                 Minimum        Maximum   Formula             (Approximate SI in solution 1, 2 at 336 K,   1 atm)
-       Dolomite      5.446e-03      4.995e-03      5.842e-03   CaMg(CO3)2                 (  1.06,  0.55)
-        Calcite     -1.215e-02     -1.337e-02     -1.066e-02   CaCO3                      (  0.46,  0.46)
-      Anhydrite      2.254e-02      2.037e-02      2.298e-02   CaSO4                      ( -2.35, -0.11)
-           CH2O      3.488e-03      2.482e-03      4.302e-03   CH2O                       (      ,      )
-       Goethite      7.909e-04      5.145e-04      1.016e-03   FeOOH                      (      ,      )
-         Pyrite     -7.915e-04     -1.015e-03     -5.162e-04   FeS2                       (      ,      )
-   Ca.75Mg.25X2     -7.666e-03     -8.591e-03     -6.972e-03   Ca.75Mg.25X2               (      ,      )
-            NaX      1.533e-02      1.394e-02      1.718e-02   NaX                        (      ,      )
+       Dolomite      5.447e-03      4.995e-03      5.843e-03   CaMg(CO3)2                 (  1.07,  0.54)
+        Calcite     -1.215e-02     -1.336e-02     -1.066e-02   CaCO3                      (  0.47,  0.46)
+      Anhydrite      2.254e-02      2.037e-02      2.298e-02   CaSO4                      ( -2.34, -0.11)
+           CH2O      3.489e-03      2.473e-03      4.302e-03   CH2O                       (      ,      )
+       Goethite      7.911e-04      5.123e-04      1.016e-03   FeOOH                      (      ,      )
+         Pyrite     -7.917e-04     -1.016e-03     -5.140e-04   FeS2                       (      ,      )
+   Ca.75Mg.25X2     -7.669e-03     -8.595e-03     -6.972e-03   Ca.75Mg.25X2               (      ,      )
+            NaX      1.534e-02      1.394e-02      1.719e-02   NaX                        (      ,      )
          Halite      1.531e-02      1.429e-02      1.633e-02   NaCl                       (-11.07, -5.09)
         Sylvite      2.520e-03      2.392e-03      2.648e-03   KCl                        ( -9.47, -4.60)
 
 Redox mole transfers:    
-          Fe(3)      7.909e-04
+          Fe(3)      7.911e-04
            H(0)     -1.219e-09
           S(-2)     -1.843e-03
 
-Sum of residuals (epsilons in documentation):         3.320e+00
-Sum of delta/uncertainty limit:                       7.370e+00
+Sum of residuals (epsilons in documentation):         3.311e+00
+Sum of delta/uncertainty limit:                       7.361e+00
 Maximum fractional error in element concentration:    5.000e-02
 
 Model contains minimum number of phases.
diff --git a/ex19.out b/ex19.out
index 5fd0dfb7..c2e5f346 100644
--- a/ex19.out
+++ b/ex19.out
@@ -13,7 +13,7 @@ Reading data base.
 	EXCHANGE_SPECIES
 	SURFACE_MASTER_SPECIES
 	SURFACE_SPECIES
-	CALCULATE_VALUES
+	MEAN_GAMMAS
 	RATES
 	END
 ------------------------------------
diff --git a/ex19b.out b/ex19b.out
index 6549cfff..b006a676 100644
--- a/ex19b.out
+++ b/ex19b.out
@@ -13,7 +13,7 @@ Reading data base.
 	EXCHANGE_SPECIES
 	SURFACE_MASTER_SPECIES
 	SURFACE_SPECIES
-	CALCULATE_VALUES
+	MEAN_GAMMAS
 	RATES
 	END
 ------------------------------------
diff --git a/ex2.out b/ex2.out
index 60e613ad..84e5f510 100644
--- a/ex2.out
+++ b/ex2.out
@@ -13,7 +13,7 @@ Reading data base.
 	EXCHANGE_SPECIES
 	SURFACE_MASTER_SPECIES
 	SURFACE_SPECIES
-	CALCULATE_VALUES
+	MEAN_GAMMAS
 	RATES
 	END
 ------------------------------------
diff --git a/ex21.out b/ex21.out
index 0d4c7f73..7333a325 100644
--- a/ex21.out
+++ b/ex21.out
@@ -1,4 +1,4 @@
-   Input file: ex21
+   Input file: ../examples/ex21
   Output file: ex21.out
 Database file: ../database/phreeqc.dat
 
@@ -939,7 +939,3 @@ Calculating transport: 1 (mobile) cells, 1120 shifts, 1 mixruns...
 
 
 	END
---------------------------------
-End of Run after 54.706 Seconds.
---------------------------------
-
diff --git a/ex22.out b/ex22.out
index 3ba17252..baa2a407 100644
--- a/ex22.out
+++ b/ex22.out
@@ -13,7 +13,7 @@ Reading data base.
 	EXCHANGE_SPECIES
 	SURFACE_MASTER_SPECIES
 	SURFACE_SPECIES
-	CALCULATE_VALUES
+	MEAN_GAMMAS
 	RATES
 	END
 ------------------------------------
diff --git a/ex2b.out b/ex2b.out
index 9d725358..2d9eb972 100644
--- a/ex2b.out
+++ b/ex2b.out
@@ -13,7 +13,7 @@ Reading data base.
 	EXCHANGE_SPECIES
 	SURFACE_MASTER_SPECIES
 	SURFACE_SPECIES
-	CALCULATE_VALUES
+	MEAN_GAMMAS
 	RATES
 	END
 ------------------------------------
diff --git a/ex3.out b/ex3.out
index 6f94d1e2..902dd6ec 100644
--- a/ex3.out
+++ b/ex3.out
@@ -13,7 +13,7 @@ Reading data base.
 	EXCHANGE_SPECIES
 	SURFACE_MASTER_SPECIES
 	SURFACE_SPECIES
-	CALCULATE_VALUES
+	MEAN_GAMMAS
 	RATES
 	END
 ------------------------------------
@@ -104,62 +104,62 @@ Using pure phase assemblage 1.
                                                       Moles in assemblage
 Phase               SI  log IAP  log K(T, P)   Initial       Final       Delta
 
-CO2(g)           -2.00    -3.47     -1.47    1.000e+01   9.998e+00  -1.976e-03
-Calcite           0.00    -8.48     -8.48    1.000e+01   9.998e+00  -1.645e-03
+CO2(g)           -2.00    -3.47     -1.47    1.000e+01   9.998e+00  -1.953e-03
+Calcite           0.00    -8.48     -8.48    1.000e+01   9.998e+00  -1.623e-03
 
 -----------------------------Solution composition------------------------------
 
 	Elements           Molality       Moles
 
-	C                 3.622e-03   3.621e-03
-	Ca                1.645e-03   1.645e-03
+	C                 3.576e-03   3.576e-03
+	Ca                1.623e-03   1.623e-03
 
 ----------------------------Description of solution----------------------------
 
-                                       pH  =   7.297      Charge balance
-                                       pe  =  -1.575      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  25°C)  = 308
+                                       pH  =   7.295      Charge balance
+                                       pe  =  -1.573      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm,  25°C)  = 307
                           Density (g/cm³)  =   0.99726
                                Volume (L)  =   1.00300
                         Viscosity (mPa s)  =   0.89219
                         Activity of water  =   1.000
                  Ionic strength (mol/kgw)  =   4.826e-03
                        Mass of water (kg)  =   1.000e+00
-                 Total alkalinity (eq/kg)  =   3.291e-03
-                       Total CO2 (mol/kg)  =   3.622e-03
+                 Total alkalinity (eq/kg)  =   3.245e-03
+                       Total CO2 (mol/kg)  =   3.576e-03
                          Temperature (°C)  =  25.00
                   Electrical balance (eq)  =  -1.217e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
                                Iterations  =  17
                                   Total H  = 1.110124e+02
-                                  Total O  = 5.551511e+01
+                                  Total O  = 5.551499e+01
 
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
    Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
-   OH-             2.162e-07   2.005e-07    -6.665    -6.698    -0.033     -4.07
-   H+              5.402e-08   5.048e-08    -7.267    -7.297    -0.029      0.00
+   OH-             2.154e-07   1.998e-07    -6.667    -6.699    -0.033     -4.07
+   H+              5.421e-08   5.066e-08    -7.266    -7.295    -0.029      0.00
    H2O             5.551e+01   9.999e-01     1.744    -0.000     0.000     18.07
-C(-4)         1.399e-25
-   CH4             1.399e-25   1.401e-25   -24.854   -24.854     0.000     35.46
-C(4)          3.622e-03
-   HCO3-           3.223e-03   2.998e-03    -2.492    -2.523    -0.032     24.62
+C(-4)         1.394e-25
+   CH4             1.394e-25   1.396e-25   -24.856   -24.855     0.000     35.46
+C(4)          3.576e-03
+   HCO3-           3.212e-03   2.987e-03    -2.493    -2.525    -0.032     24.62
    CO2             3.400e-04   3.403e-04    -3.469    -3.468     0.000     34.43
-   CaHCO3+         4.886e-05   4.548e-05    -4.311    -4.342    -0.031      9.70
+   CaHCO3+         1.483e-05   1.380e-05    -4.829    -4.860    -0.031    122.67
    CaCO3           5.557e-06   5.563e-06    -5.255    -5.255     0.000    -14.60
-   CO3-2           3.723e-06   2.785e-06    -5.429    -5.555    -0.126     -3.79
+   CO3-2           3.697e-06   2.765e-06    -5.432    -5.558    -0.126     -3.79
    (CO2)2          2.123e-09   2.125e-09    -8.673    -8.673     0.000     68.87
-Ca            1.645e-03
-   Ca+2            1.591e-03   1.189e-03    -2.798    -2.925    -0.126    -18.02
-   CaHCO3+         4.886e-05   4.548e-05    -4.311    -4.342    -0.031      9.70
+Ca            1.623e-03
+   Ca+2            1.602e-03   1.198e-03    -2.795    -2.922    -0.126    -18.02
+   CaHCO3+         1.483e-05   1.380e-05    -4.829    -4.860    -0.031    122.67
    CaCO3           5.557e-06   5.563e-06    -5.255    -5.255     0.000    -14.60
-   CaOH+           4.212e-09   3.909e-09    -8.376    -8.408    -0.032     (0)  
-H(0)          5.089e-15
-   H2              2.544e-15   2.547e-15   -14.594   -14.594     0.000     28.61
+   CaOH+           4.227e-09   3.923e-09    -8.374    -8.406    -0.032     (0)  
+H(0)          5.084e-15
+   H2              2.542e-15   2.545e-15   -14.595   -14.594     0.000     28.61
 O(0)          0.000e+00
-   O2              0.000e+00   0.000e+00   -63.193   -63.192     0.000     30.40
+   O2              0.000e+00   0.000e+00   -63.192   -63.191     0.000     30.40
 
 ------------------------------Saturation indices-------------------------------
 
@@ -167,7 +167,7 @@ O(0)          0.000e+00
 
   Aragonite        -0.14     -8.48   -8.34  CaCO3
   Calcite           0.00     -8.48   -8.48  CaCO3
-  CH4(g)          -22.05    -24.85   -2.80  CH4
+  CH4(g)          -22.05    -24.86   -2.80  CH4
   CO2(g)           -2.00     -3.47   -1.47  CO2	 Pressure   0.0 atm, phi 1.000
   H2(g)           -11.49    -14.59   -3.10  H2
   H2O(g)           -1.50     -0.00    1.50  H2O
@@ -229,48 +229,48 @@ Initial solution 2.	Seawater
 
                                        pH  =   8.220    
                                        pe  =   8.451    
-      Specific Conductance (µS/cm,  25°C)  = 52855
+      Specific Conductance (µS/cm,  25°C)  = 52856
                           Density (g/cm³)  =   1.02328
                                Volume (L)  =   1.01278
-                        Viscosity (mPa s)  =   0.96027
+                        Viscosity (mPa s)  =   0.96029
                         Activity of water  =   0.981
                  Ionic strength (mol/kgw)  =   6.704e-01
                        Mass of water (kg)  =   1.000e+00
-                    Total carbon (mol/kg)  =   2.240e-03
-                       Total CO2 (mol/kg)  =   2.240e-03
+                    Total carbon (mol/kg)  =   2.238e-03
+                       Total CO2 (mol/kg)  =   2.238e-03
                          Temperature (°C)  =  25.00
                   Electrical balance (eq)  =   7.967e-04
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.07
                                Iterations  =   8
                                   Total H  = 1.110148e+02
-                                  Total O  = 5.563027e+01
+                                  Total O  = 5.563026e+01
 
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
    Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
-   OH-             2.703e-06   1.647e-06    -5.568    -5.783    -0.215     -2.64
+   OH-             2.703e-06   1.647e-06    -5.568    -5.783    -0.215     -2.63
    H+              7.981e-09   6.026e-09    -8.098    -8.220    -0.122      0.00
    H2O             5.551e+01   9.806e-01     1.744    -0.008     0.000     18.07
-C(4)          2.240e-03
-   HCO3-           1.520e-03   1.027e-03    -2.818    -2.988    -0.170     25.99
-   MgHCO3+         2.745e-04   1.727e-04    -3.562    -3.763    -0.201      5.82
-   NaHCO3          2.221e-04   3.024e-04    -3.653    -3.519     0.134     31.73
-   MgCO3           9.395e-05   1.096e-04    -4.027    -3.960     0.067    -17.09
-   CaHCO3+         4.704e-05   3.256e-05    -4.328    -4.487    -0.160      9.96
-   CO3-2           3.835e-05   7.993e-06    -4.416    -5.097    -0.681     -0.52
-   CaCO3           2.859e-05   3.337e-05    -4.544    -4.477     0.067    -14.60
-   CO2             1.281e-05   1.419e-05    -4.892    -4.848     0.044     34.43
-   KHCO3           2.929e-06   2.972e-06    -5.533    -5.527     0.006     41.03
-   (CO2)2          3.166e-12   3.695e-12   -11.499   -11.432     0.067     68.87
+C(4)          2.238e-03
+   HCO3-           1.541e-03   1.041e-03    -2.812    -2.982    -0.170     25.99
+   MgHCO3+         2.783e-04   1.751e-04    -3.556    -3.757    -0.201      5.82
+   NaHCO3          2.252e-04   3.066e-04    -3.647    -3.513     0.134     31.73
+   MgCO3           9.524e-05   1.111e-04    -4.021    -3.954     0.067    -17.09
+   CO3-2           3.889e-05   8.104e-06    -4.410    -5.091    -0.681     -0.52
+   CaCO3           2.908e-05   3.393e-05    -4.536    -4.469     0.067    -14.60
+   CaHCO3+         1.446e-05   1.001e-05    -4.840    -5.000    -0.160    122.92
+   CO2             1.299e-05   1.438e-05    -4.886    -4.842     0.044     34.43
+   KHCO3           2.970e-06   3.013e-06    -5.527    -5.521     0.006     41.03
+   (CO2)2          3.254e-12   3.798e-12   -11.488   -11.420     0.067     68.87
 Ca            1.066e-02
-   Ca+2            9.933e-03   2.485e-03    -2.003    -2.605    -0.602    -16.70
-   CaSO4           6.518e-04   7.606e-04    -3.186    -3.119     0.067      7.50
-   CaHCO3+         4.704e-05   3.256e-05    -4.328    -4.487    -0.160      9.96
-   CaCO3           2.859e-05   3.337e-05    -4.544    -4.477     0.067    -14.60
-   CaOH+           8.992e-08   6.712e-08    -7.046    -7.173    -0.127     (0)  
-   CaHSO4+         4.036e-11   3.012e-11   -10.394   -10.521    -0.127     (0)  
+   Ca+2            9.964e-03   2.493e-03    -2.002    -2.603    -0.602    -16.70
+   CaSO4           6.537e-04   7.628e-04    -3.185    -3.118     0.067      7.50
+   CaCO3           2.908e-05   3.393e-05    -4.536    -4.469     0.067    -14.60
+   CaHCO3+         1.446e-05   1.001e-05    -4.840    -5.000    -0.160    122.92
+   CaOH+           9.020e-08   6.732e-08    -7.045    -7.172    -0.127     (0)  
+   CaHSO4+         4.048e-11   3.021e-11   -10.393   -10.520    -0.127     (0)  
 Cl            5.657e-01
    Cl-             5.657e-01   3.570e-01    -0.247    -0.447    -0.200     18.79
    HCl             3.842e-10   7.411e-10    -9.415    -9.130     0.285     (0)  
@@ -278,34 +278,34 @@ H(0)          5.521e-37
    H2              2.760e-37   3.221e-37   -36.559   -36.492     0.067     28.61
 K             1.058e-02
    K+              1.039e-02   6.478e-03    -1.983    -2.189    -0.205      9.66
-   KSO4-           1.873e-04   1.697e-04    -3.728    -3.770    -0.043     11.35
-   KHCO3           2.929e-06   2.972e-06    -5.533    -5.527     0.006     41.03
+   KSO4-           1.873e-04   1.696e-04    -3.728    -3.770    -0.043     11.34
+   KHCO3           2.970e-06   3.013e-06    -5.527    -5.521     0.006     41.03
 Mg            5.507e-02
-   Mg+2            4.980e-02   1.437e-02    -1.303    -1.842    -0.540    -20.42
-   MgSO4           4.757e-03   6.477e-03    -2.323    -2.189     0.134     -7.92
-   MgHCO3+         2.745e-04   1.727e-04    -3.562    -3.763    -0.201      5.82
-   Mg(SO4)2-2      1.297e-04   3.672e-05    -3.887    -4.435    -0.548     32.91
-   MgCO3           9.395e-05   1.096e-04    -4.027    -3.960     0.067    -17.09
+   Mg+2            4.979e-02   1.437e-02    -1.303    -1.842    -0.540    -20.42
+   MgSO4           4.756e-03   6.476e-03    -2.323    -2.189     0.134     -7.92
+   MgHCO3+         2.783e-04   1.751e-04    -3.556    -3.757    -0.201      5.82
+   Mg(SO4)2-2      1.296e-04   3.671e-05    -3.887    -4.435    -0.548     32.91
+   MgCO3           9.524e-05   1.111e-04    -4.021    -3.954     0.067    -17.09
    MgOH+           1.205e-05   8.493e-06    -4.919    -5.071    -0.152     (0)  
 Na            4.854e-01
    Na+             4.712e-01   3.381e-01    -0.327    -0.471    -0.144     -0.51
-   NaSO4-          1.396e-02   9.474e-03    -1.855    -2.023    -0.168      8.22
-   NaHCO3          2.221e-04   3.024e-04    -3.653    -3.519     0.134     31.73
+   NaSO4-          1.396e-02   9.473e-03    -1.855    -2.024    -0.168      8.22
+   NaHCO3          2.252e-04   3.066e-04    -3.647    -3.513     0.134     31.73
    NaOH            4.773e-17   5.570e-17   -16.321   -16.254     0.067     (0)  
 O(0)          6.622e-20
    O2              3.311e-20   3.864e-20   -19.480   -19.413     0.067     30.40
 S(6)          2.926e-02
-   NaSO4-          1.396e-02   9.474e-03    -1.855    -2.023    -0.168      8.22
-   SO4-2           9.440e-03   1.721e-03    -2.025    -2.764    -0.739     38.41
-   MgSO4           4.757e-03   6.477e-03    -2.323    -2.189     0.134     -7.92
-   CaSO4           6.518e-04   7.606e-04    -3.186    -3.119     0.067      7.50
-   KSO4-           1.873e-04   1.697e-04    -3.728    -3.770    -0.043     11.35
-   Mg(SO4)2-2      1.297e-04   3.672e-05    -3.887    -4.435    -0.548     32.91
+   NaSO4-          1.396e-02   9.473e-03    -1.855    -2.024    -0.168      8.22
+   SO4-2           9.440e-03   1.721e-03    -2.025    -2.764    -0.739     38.42
+   MgSO4           4.756e-03   6.476e-03    -2.323    -2.189     0.134     -7.92
+   CaSO4           6.537e-04   7.628e-04    -3.185    -3.118     0.067      7.50
+   KSO4-           1.873e-04   1.696e-04    -3.728    -3.770    -0.043     11.34
+   Mg(SO4)2-2      1.296e-04   3.671e-05    -3.887    -4.435    -0.548     32.91
    HSO4-           1.351e-09   1.008e-09    -8.869    -8.996    -0.127     40.96
-   CaHSO4+         4.036e-11   3.012e-11   -10.394   -10.521    -0.127     (0)  
+   CaHSO4+         4.048e-11   3.021e-11   -10.393   -10.520    -0.127     (0)  
 Si            7.382e-05
    H4SiO4          7.062e-05   8.241e-05    -4.151    -4.084     0.067     52.08
-   H3SiO4-         3.205e-06   2.016e-06    -5.494    -5.695    -0.201     28.72
+   H3SiO4-         3.205e-06   2.017e-06    -5.494    -5.695    -0.201     28.72
    H2SiO4-2        1.092e-10   2.276e-11    -9.962   -10.643    -0.681     (0)  
 
 ------------------------------Saturation indices-------------------------------
@@ -313,15 +313,15 @@ Si            7.382e-05
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
   Anhydrite        -1.09     -5.37   -4.28  CaSO4
-  Aragonite         0.63     -7.70   -8.34  CaCO3
+  Aragonite         0.64     -7.69   -8.34  CaCO3
   Arcanite         -5.26     -7.14   -1.88  K2SO4
-  Calcite           0.78     -7.70   -8.48  CaCO3
+  Calcite           0.79     -7.69   -8.48  CaCO3
   Chalcedony       -0.52     -4.07   -3.55  SiO2
-  Chrysotile        3.42     35.62   32.20  Mg3Si2O5(OH)4
-  CO2(g)           -3.38     -4.85   -1.47  CO2
-  Dolomite          2.44    -14.64  -17.08  CaMg(CO3)2
+  Chrysotile        3.41     35.62   32.20  Mg3Si2O5(OH)4
+  CO2(g)           -3.37     -4.84   -1.47  CO2
+  Dolomite          2.46    -14.63  -17.08  CaMg(CO3)2
   Epsomite         -2.93     -4.67   -1.74  MgSO4:7H2O
-  Gypsum           -0.80     -5.39   -4.58  CaSO4:2H2O
+  Gypsum           -0.80     -5.38   -4.58  CaSO4:2H2O
   H2(g)           -33.39    -36.49   -3.10  H2
   H2O(g)           -1.51     -0.01    1.50  H2O
   Halite           -2.49     -0.92    1.57  NaCl
@@ -377,8 +377,8 @@ Mixture 1.
 
 	Elements           Molality       Moles
 
-	C                 3.207e-03   3.207e-03
-	Ca                4.350e-03   4.350e-03
+	C                 3.175e-03   3.175e-03
+	Ca                4.334e-03   4.334e-03
 	Cl                1.697e-01   1.697e-01
 	K                 3.173e-03   3.173e-03
 	Mg                1.652e-02   1.652e-02
@@ -388,93 +388,93 @@ Mixture 1.
 
 ----------------------------Description of solution----------------------------
 
-                                       pH  =   7.326      Charge balance
-                                       pe  =  10.569      Adjusted to redox equilibrium
+                                       pH  =   7.327      Charge balance
+                                       pe  =  10.559      Adjusted to redox equilibrium
       Specific Conductance (µS/cm,  25°C)  = 18310
-                          Density (g/cm³)  =   1.00527
+                          Density (g/cm³)  =   1.00526
                                Volume (L)  =   1.00578
-                        Viscosity (mPa s)  =   0.91372
+                        Viscosity (mPa s)  =   0.91373
                         Activity of water  =   0.994
                  Ionic strength (mol/kgw)  =   2.068e-01
                        Mass of water (kg)  =   1.000e+00
-                 Total alkalinity (eq/kg)  =   3.026e-03
-                       Total CO2 (mol/kg)  =   3.207e-03
+                 Total alkalinity (eq/kg)  =   2.994e-03
+                       Total CO2 (mol/kg)  =   3.175e-03
                          Temperature (°C)  =  25.00
                   Electrical balance (eq)  =   2.390e-04
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.07
                                Iterations  =  16
                                   Total H  = 1.110131e+02
-                                  Total O  = 5.554965e+01
+                                  Total O  = 5.554957e+01
 
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
    Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
-   OH-             3.025e-07   2.130e-07    -6.519    -6.672    -0.152     -3.48
-   H+              5.933e-08   4.724e-08    -7.227    -7.326    -0.099      0.00
+   OH-             3.031e-07   2.134e-07    -6.518    -6.671    -0.152     -3.48
+   H+              5.921e-08   4.715e-08    -7.228    -7.327    -0.099      0.00
    H2O             5.551e+01   9.941e-01     1.744    -0.003     0.000     18.07
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -122.465  -122.445     0.021     35.46
-C(4)          3.207e-03
-   HCO3-           2.617e-03   1.947e-03    -2.582    -2.711    -0.128     25.15
-   CO2             2.016e-04   2.080e-04    -3.696    -3.682     0.014     34.43
-   NaHCO3          1.641e-04   1.805e-04    -3.785    -3.743     0.041     31.73
-   MgHCO3+         1.612e-04   1.154e-04    -3.793    -3.938    -0.145      5.72
-   CaHCO3+         4.236e-05   3.196e-05    -4.373    -4.495    -0.122      9.88
-   MgCO3           8.908e-06   9.342e-06    -5.050    -5.030     0.021    -17.09
-   CO3-2           6.305e-06   1.933e-06    -5.200    -5.714    -0.514     -2.19
-   CaCO3           3.984e-06   4.178e-06    -5.400    -5.379     0.021    -14.60
-   KHCO3           1.917e-06   1.926e-06    -5.717    -5.715     0.002     41.03
-   (CO2)2          7.575e-10   7.944e-10    -9.121    -9.100     0.021     68.87
-Ca            4.350e-03
-   Ca+2            4.041e-03   1.287e-03    -2.394    -2.891    -0.497    -17.20
-   CaSO4           2.631e-04   2.759e-04    -3.580    -3.559     0.021      7.50
-   CaHCO3+         4.236e-05   3.196e-05    -4.373    -4.495    -0.122      9.88
-   CaCO3           3.984e-06   4.178e-06    -5.400    -5.379     0.021    -14.60
-   CaOH+           6.031e-09   4.494e-09    -8.220    -8.347    -0.128     (0)  
-   CaHSO4+         1.150e-10   8.567e-11    -9.939   -10.067    -0.128     (0)  
+   CH4             0.000e+00   0.000e+00  -122.395  -122.374     0.021     35.46
+C(4)          3.175e-03
+   HCO3-           2.615e-03   1.945e-03    -2.583    -2.711    -0.128     25.15
+   CO2             2.010e-04   2.074e-04    -3.697    -3.683     0.014     34.43
+   NaHCO3          1.640e-04   1.804e-04    -3.785    -3.744     0.041     31.73
+   MgHCO3+         1.611e-04   1.153e-04    -3.793    -3.938    -0.145      5.72
+   CaHCO3+         1.284e-05   9.686e-06    -4.892    -5.014    -0.122    122.85
+   MgCO3           8.919e-06   9.354e-06    -5.050    -5.029     0.021    -17.09
+   CO3-2           6.313e-06   1.935e-06    -5.200    -5.713    -0.514     -2.19
+   CaCO3           4.001e-06   4.196e-06    -5.398    -5.377     0.021    -14.60
+   KHCO3           1.915e-06   1.924e-06    -5.718    -5.716     0.002     41.03
+   (CO2)2          7.531e-10   7.898e-10    -9.123    -9.102     0.021     68.87
+Ca            4.334e-03
+   Ca+2            4.054e-03   1.291e-03    -2.392    -2.889    -0.497    -17.20
+   CaSO4           2.639e-04   2.767e-04    -3.579    -3.558     0.021      7.50
+   CaHCO3+         1.284e-05   9.686e-06    -4.892    -5.014    -0.122    122.85
+   CaCO3           4.001e-06   4.196e-06    -5.398    -5.377     0.021    -14.60
+   CaOH+           6.063e-09   4.517e-09    -8.217    -8.345    -0.128     (0)  
+   CaHSO4+         1.151e-10   8.576e-11    -9.939   -10.067    -0.128     (0)  
 Cl            1.697e-01
    Cl-             1.697e-01   1.210e-01    -0.770    -0.917    -0.147     18.46
-   HCl             1.608e-09   1.970e-09    -8.794    -8.706     0.088     (0)  
-H(0)          2.192e-39
-   H2              1.096e-39   1.149e-39   -38.960   -38.940     0.021     28.61
+   HCl             1.605e-09   1.965e-09    -8.795    -8.707     0.088     (0)  
+H(0)          2.284e-39
+   H2              1.142e-39   1.198e-39   -38.942   -38.922     0.021     28.61
 K             3.173e-03
    K+              3.122e-03   2.214e-03    -2.506    -2.655    -0.149      9.35
-   KSO4-           4.986e-05   4.062e-05    -4.302    -4.391    -0.089     14.03
-   KHCO3           1.917e-06   1.926e-06    -5.717    -5.715     0.002     41.03
+   KSO4-           4.986e-05   4.061e-05    -4.302    -4.391    -0.089     14.03
+   KHCO3           1.915e-06   1.924e-06    -5.718    -5.716     0.002     41.03
 Mg            1.652e-02
    Mg+2            1.488e-02   5.065e-03    -1.827    -2.295    -0.468    -20.91
    MgSO4           1.454e-03   1.599e-03    -2.838    -2.796     0.041     -7.92
-   MgHCO3+         1.612e-04   1.154e-04    -3.793    -3.938    -0.145      5.72
-   Mg(SO4)2-2      1.764e-05   6.350e-06    -4.753    -5.197    -0.444     24.64
-   MgCO3           8.908e-06   9.342e-06    -5.050    -5.030     0.021    -17.09
-   MgOH+           5.074e-07   3.870e-07    -6.295    -6.412    -0.118     (0)  
+   MgHCO3+         1.611e-04   1.153e-04    -3.793    -3.938    -0.145      5.72
+   Mg(SO4)2-2      1.764e-05   6.349e-06    -4.754    -5.197    -0.444     24.64
+   MgCO3           8.919e-06   9.354e-06    -5.050    -5.029     0.021    -17.09
+   MgOH+           5.085e-07   3.878e-07    -6.294    -6.411    -0.118     (0)  
 Na            1.456e-01
    Na+             1.427e-01   1.065e-01    -0.846    -0.973    -0.127     -0.92
    NaSO4-          2.801e-03   2.089e-03    -2.553    -2.680    -0.127     -0.72
-   NaHCO3          1.641e-04   1.805e-04    -3.785    -3.743     0.041     31.73
-   NaOH            2.162e-18   2.267e-18   -17.665   -17.645     0.021     (0)  
-O(0)          5.947e-15
-   O2              2.973e-15   3.119e-15   -14.527   -14.506     0.021     30.40
+   NaHCO3          1.640e-04   1.804e-04    -3.785    -3.744     0.041     31.73
+   NaOH            2.166e-18   2.272e-18   -17.664   -17.644     0.021     (0)  
+O(0)          5.475e-15
+   O2              2.738e-15   2.871e-15   -14.563   -14.542     0.021     30.40
 S(-2)         0.000e+00
-   HS-             0.000e+00   0.000e+00  -119.590  -119.742    -0.152     21.00
-   H2S             0.000e+00   0.000e+00  -120.147  -120.126     0.021     36.27
-   S-2             0.000e+00   0.000e+00  -124.804  -125.335    -0.531     (0)  
-   (H2S)2          0.000e+00   0.000e+00  -241.552  -241.531     0.021     30.09
+   HS-             0.000e+00   0.000e+00  -119.519  -119.672    -0.152     21.00
+   H2S             0.000e+00   0.000e+00  -120.077  -120.056     0.021     36.27
+   S-2             0.000e+00   0.000e+00  -124.732  -125.263    -0.531     (0)  
+   (H2S)2          0.000e+00   0.000e+00  -241.412  -241.391     0.021     30.09
 S(6)          8.777e-03
    SO4-2           4.174e-03   1.206e-03    -2.379    -2.919    -0.539     28.42
    NaSO4-          2.801e-03   2.089e-03    -2.553    -2.680    -0.127     -0.72
    MgSO4           1.454e-03   1.599e-03    -2.838    -2.796     0.041     -7.92
-   CaSO4           2.631e-04   2.759e-04    -3.580    -3.559     0.021      7.50
-   KSO4-           4.986e-05   4.062e-05    -4.302    -4.391    -0.089     14.03
-   Mg(SO4)2-2      1.764e-05   6.350e-06    -4.753    -5.197    -0.444     24.64
-   HSO4-           7.433e-09   5.538e-09    -8.129    -8.257    -0.128     40.66
-   CaHSO4+         1.150e-10   8.567e-11    -9.939   -10.067    -0.128     (0)  
+   CaSO4           2.639e-04   2.767e-04    -3.579    -3.558     0.021      7.50
+   KSO4-           4.986e-05   4.061e-05    -4.302    -4.391    -0.089     14.03
+   Mg(SO4)2-2      1.764e-05   6.349e-06    -4.754    -5.197    -0.444     24.64
+   HSO4-           7.416e-09   5.526e-09    -8.130    -8.258    -0.128     40.66
+   CaHSO4+         1.151e-10   8.576e-11    -9.939   -10.067    -0.128     (0)  
 Si            2.215e-05
    H4SiO4          2.205e-05   2.312e-05    -4.657    -4.636     0.021     52.08
-   H3SiO4-         1.008e-07   7.217e-08    -6.996    -7.142    -0.145     28.37
-   H2SiO4-2        3.390e-13   1.039e-13   -12.470   -12.983    -0.514     (0)  
+   H3SiO4-         1.010e-07   7.231e-08    -6.996    -7.141    -0.145     28.37
+   H2SiO4-2        3.404e-13   1.043e-13   -12.468   -12.982    -0.514     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
@@ -484,28 +484,28 @@ Si            2.215e-05
   Aragonite        -0.27     -8.60   -8.34  CaCO3
   Arcanite         -6.35     -8.23   -1.88  K2SO4
   Calcite          -0.12     -8.60   -8.48  CaCO3
-  CH4(g)         -119.64   -122.44   -2.80  CH4
+  CH4(g)         -119.57   -122.37   -2.80  CH4
   Chalcedony       -1.08     -4.63   -3.55  SiO2
-  Chrysotile       -4.41     27.79   32.20  Mg3Si2O5(OH)4
+  Chrysotile       -4.40     27.80   32.20  Mg3Si2O5(OH)4
   CO2(g)           -2.21     -3.68   -1.47  CO2
   Dolomite          0.47    -16.61  -17.08  CaMg(CO3)2
   Epsomite         -3.49     -5.23   -1.74  MgSO4:7H2O
   Gypsum           -1.23     -5.81   -4.58  CaSO4:2H2O
-  H2(g)           -35.84    -38.94   -3.10  H2
+  H2(g)           -35.82    -38.92   -3.10  H2
   H2O(g)           -1.51     -0.00    1.50  H2O
-  H2S(g)         -119.13   -127.07   -7.94  H2S
+  H2S(g)         -119.06   -127.00   -7.94  H2S
   Halite           -3.46     -1.89    1.57  NaCl
   Hexahydrite      -3.66     -5.23   -1.57  MgSO4:6H2O
   Kieserite        -4.06     -5.22   -1.16  MgSO4:H2O
   Mirabilite       -3.65     -4.89   -1.24  Na2SO4:10H2O
-  O2(g)           -11.61    -14.51   -2.89  O2
+  O2(g)           -11.65    -14.54   -2.89  O2
   Quartz           -0.65     -4.63   -3.98  SiO2
   Sepiolite        -4.95     10.81   15.76  Mg2Si3O7.5OH:3H2O
   Sepiolite(d)     -7.85     10.81   18.66  Mg2Si3O7.5OH:3H2O
   SiO2(a)          -1.92     -4.63   -2.71  SiO2
-  Sulfur          -89.22    -84.34    4.88  S
+  Sulfur          -89.17    -84.28    4.88  S
   Sylvite          -4.47     -3.57    0.90  KCl
-  Talc             -2.86     18.53   21.40  Mg3Si4O10(OH)2
+  Talc             -2.86     18.54   21.40  Mg3Si4O10(OH)2
   Thenardite       -4.56     -4.86   -0.30  Na2SO4
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
@@ -545,111 +545,111 @@ Using pure phase assemblage 1.
                                                       Moles in assemblage
 Phase               SI  log IAP  log K(T, P)   Initial       Final       Delta
 
-Calcite           0.00    -8.48     -8.48    1.000e+01   9.985e+00  -1.546e-02
-Dolomite         -0.00   -17.08    -17.08    1.000e+01   1.001e+01   7.807e-03
+Calcite           0.00    -8.48     -8.48    1.000e+01   9.985e+00  -1.541e-02
+Dolomite          0.00   -17.08    -17.08    1.000e+01   1.001e+01   7.786e-03
 
 -----------------------------Solution composition------------------------------
 
 	Elements           Molality       Moles
 
-	C                 3.057e-03   3.057e-03
-	Ca                1.201e-02   1.201e-02
+	C                 3.016e-03   3.016e-03
+	Ca                1.196e-02   1.196e-02
 	Cl                1.697e-01   1.697e-01
 	K                 3.173e-03   3.173e-03
-	Mg                8.713e-03   8.713e-03
+	Mg                8.734e-03   8.734e-03
 	Na                1.456e-01   1.456e-01
 	S                 8.777e-03   8.777e-03
 	Si                2.215e-05   2.215e-05
 
 ----------------------------Description of solution----------------------------
 
-                                       pH  =   7.052      Charge balance
-                                       pe  =  -1.301      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  25°C)  = 18477
-                          Density (g/cm³)  =   1.00534
-                               Volume (L)  =   1.00582
-                        Viscosity (mPa s)  =   0.91245
+                                       pH  =   7.047      Charge balance
+                                       pe  =  10.927      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm,  25°C)  = 18479
+                          Density (g/cm³)  =   1.00533
+                               Volume (L)  =   1.00583
+                        Viscosity (mPa s)  =   0.91249
                         Activity of water  =   0.994
-                 Ionic strength (mol/kgw)  =   2.070e-01
+                 Ionic strength (mol/kgw)  =   2.071e-01
                        Mass of water (kg)  =   1.000e+00
-                 Total alkalinity (eq/kg)  =   2.725e-03
-                       Total CO2 (mol/kg)  =   3.057e-03
+                 Total alkalinity (eq/kg)  =   2.677e-03
+                       Total CO2 (mol/kg)  =   3.016e-03
                          Temperature (°C)  =  25.00
                   Electrical balance (eq)  =   2.390e-04
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.07
-                               Iterations  =  16
+                               Iterations  =   5
                                   Total H  = 1.110131e+02
-                                  Total O  = 5.554920e+01
+                                  Total O  = 5.554910e+01
 
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
    Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
-   OH-             1.612e-07   1.135e-07    -6.793    -6.945    -0.152     -3.48
-   H+              1.113e-07   8.865e-08    -6.953    -7.052    -0.099      0.00
+   OH-             1.593e-07   1.121e-07    -6.798    -6.950    -0.152     -3.48
+   H+              1.127e-07   8.972e-08    -6.948    -7.047    -0.099      0.00
    H2O             5.551e+01   9.941e-01     1.744    -0.003     0.000     18.07
-C(-4)         8.153e-26
-   CH4             8.153e-26   8.551e-26   -25.089   -25.068     0.021     35.46
-C(4)          3.057e-03
-   HCO3-           2.370e-03   1.764e-03    -2.625    -2.754    -0.128     25.15
-   CO2             3.427e-04   3.536e-04    -3.465    -3.451     0.014     34.43
-   NaHCO3          1.486e-04   1.634e-04    -3.828    -3.787     0.041     31.73
-   CaHCO3+         1.059e-04   7.987e-05    -3.975    -4.098    -0.122      9.88
-   MgHCO3+         7.690e-05   5.504e-05    -4.114    -4.259    -0.145      5.72
+C(-4)         0.000e+00
+   CH4             0.000e+00   0.000e+00  -122.863  -122.842     0.021     35.46
+C(4)          3.016e-03
+   HCO3-           2.394e-03   1.781e-03    -2.621    -2.749    -0.128     25.15
+   CO2             3.502e-04   3.614e-04    -3.456    -3.442     0.014     34.43
+   NaHCO3          1.500e-04   1.650e-04    -3.824    -3.782     0.041     31.73
+   MgHCO3+         7.783e-05   5.571e-05    -4.109    -4.254    -0.145      5.72
+   CaHCO3+         3.239e-05   2.444e-05    -4.490    -4.612    -0.122    122.85
    CaCO3           5.304e-06   5.563e-06    -5.275    -5.255     0.021    -14.60
-   CO3-2           3.045e-06   9.330e-07    -5.516    -6.030    -0.514     -2.19
+   CO3-2           3.038e-06   9.308e-07    -5.517    -6.031    -0.514     -2.19
    MgCO3           2.264e-06   2.375e-06    -5.645    -5.624     0.021    -17.09
-   KHCO3           1.735e-06   1.743e-06    -5.761    -5.759     0.002     41.03
-   (CO2)2          2.188e-09   2.295e-09    -8.660    -8.639     0.021     68.87
-Ca            1.201e-02
-   Ca+2            1.115e-02   3.550e-03    -1.953    -2.450    -0.497    -17.20
-   CaSO4           7.461e-04   7.826e-04    -3.127    -3.106     0.021      7.50
-   CaHCO3+         1.059e-04   7.987e-05    -3.975    -4.098    -0.122      9.88
+   KHCO3           1.752e-06   1.760e-06    -5.756    -5.754     0.002     41.03
+   (CO2)2          2.285e-09   2.397e-09    -8.641    -8.620     0.021     68.87
+Ca            1.196e-02
+   Ca+2            1.118e-02   3.558e-03    -1.952    -2.449    -0.497    -17.20
+   CaSO4           7.475e-04   7.840e-04    -3.126    -3.106     0.021      7.50
+   CaHCO3+         3.239e-05   2.444e-05    -4.490    -4.612    -0.122    122.85
    CaCO3           5.304e-06   5.563e-06    -5.275    -5.255     0.021    -14.60
-   CaOH+           8.866e-09   6.606e-09    -8.052    -8.180    -0.128     (0)  
-   CaHSO4+         6.121e-10   4.560e-10    -9.213    -9.341    -0.128     (0)  
+   CaOH+           8.781e-09   6.542e-09    -8.056    -8.184    -0.128     (0)  
+   CaHSO4+         6.206e-10   4.624e-10    -9.207    -9.335    -0.128     (0)  
 Cl            1.697e-01
    Cl-             1.697e-01   1.210e-01    -0.770    -0.917    -0.147     18.47
-   HCl             3.017e-09   3.696e-09    -8.520    -8.432     0.088     (0)  
-H(0)          4.240e-15
-   H2              2.120e-15   2.223e-15   -14.674   -14.653     0.021     28.61
+   HCl             3.053e-09   3.740e-09    -8.515    -8.427     0.088     (0)  
+H(0)          1.519e-39
+   H2              7.594e-40   7.965e-40   -39.120   -39.099     0.021     28.61
 K             3.173e-03
    K+              3.120e-03   2.213e-03    -2.506    -2.655    -0.149      9.35
-   KSO4-           5.125e-05   4.174e-05    -4.290    -4.379    -0.089     14.03
-   KHCO3           1.735e-06   1.743e-06    -5.761    -5.759     0.002     41.03
-Mg            8.713e-03
-   Mg+2            7.837e-03   2.667e-03    -2.106    -2.574    -0.468    -20.91
-   MgSO4           7.871e-04   8.658e-04    -3.104    -3.063     0.041     -7.92
-   MgHCO3+         7.690e-05   5.504e-05    -4.114    -4.259    -0.145      5.72
-   Mg(SO4)2-2      9.826e-06   3.536e-06    -5.008    -5.452    -0.444     24.65
+   KSO4-           5.122e-05   4.172e-05    -4.291    -4.380    -0.089     14.03
+   KHCO3           1.752e-06   1.760e-06    -5.756    -5.754     0.002     41.03
+Mg            8.734e-03
+   Mg+2            7.855e-03   2.674e-03    -2.105    -2.573    -0.468    -20.91
+   MgSO4           7.885e-04   8.675e-04    -3.103    -3.062     0.041     -7.92
+   MgHCO3+         7.783e-05   5.571e-05    -4.109    -4.254    -0.145      5.72
+   Mg(SO4)2-2      9.841e-06   3.541e-06    -5.007    -5.451    -0.444     24.65
    MgCO3           2.264e-06   2.375e-06    -5.645    -5.624     0.021    -17.09
-   MgOH+           1.424e-07   1.086e-07    -6.846    -6.964    -0.118     (0)  
+   MgOH+           1.410e-07   1.076e-07    -6.851    -6.968    -0.118     (0)  
 Na            1.456e-01
    Na+             1.426e-01   1.064e-01    -0.846    -0.973    -0.127     -0.92
-   NaSO4-          2.879e-03   2.147e-03    -2.541    -2.668    -0.127     -0.72
-   NaHCO3          1.486e-04   1.634e-04    -3.828    -3.787     0.041     31.73
-   NaOH            1.151e-18   1.208e-18   -17.939   -17.918     0.021     (0)  
-O(0)          0.000e+00
-   O2              0.000e+00   0.000e+00   -63.100   -63.079     0.021     30.40
-S(-2)         1.056e-22
-   HS-             6.946e-23   4.891e-23   -22.158   -22.311    -0.152     21.00
-   H2S             3.615e-23   3.791e-23   -22.442   -22.421     0.021     36.27
-   S-2             2.264e-28   6.663e-29   -27.645   -28.176    -0.531     (0)  
-   (H2S)2          0.000e+00   0.000e+00   -46.141   -46.121     0.021     30.09
+   NaSO4-          2.878e-03   2.146e-03    -2.541    -2.668    -0.127     -0.71
+   NaHCO3          1.500e-04   1.650e-04    -3.824    -3.782     0.041     31.73
+   NaOH            1.138e-18   1.193e-18   -17.944   -17.923     0.021     (0)  
+O(0)          1.238e-14
+   O2              6.191e-15   6.493e-15   -14.208   -14.188     0.021     30.40
+S(-2)         0.000e+00
+   HS-             0.000e+00   0.000e+00  -119.936  -120.089    -0.152     21.00
+   H2S             0.000e+00   0.000e+00  -120.215  -120.194     0.021     36.27
+   S-2             0.000e+00   0.000e+00  -125.428  -125.960    -0.531     (0)  
+   (H2S)2          0.000e+00   0.000e+00  -241.688  -241.667     0.021     30.09
 S(6)          8.777e-03
-   SO4-2           4.294e-03   1.240e-03    -2.367    -2.907    -0.540     28.43
-   NaSO4-          2.879e-03   2.147e-03    -2.541    -2.668    -0.127     -0.72
-   MgSO4           7.871e-04   8.658e-04    -3.104    -3.063     0.041     -7.92
-   CaSO4           7.461e-04   7.826e-04    -3.127    -3.106     0.021      7.50
-   KSO4-           5.125e-05   4.174e-05    -4.290    -4.379    -0.089     14.03
-   Mg(SO4)2-2      9.826e-06   3.536e-06    -5.008    -5.452    -0.444     24.65
-   HSO4-           1.434e-08   1.069e-08    -7.843    -7.971    -0.128     40.66
-   CaHSO4+         6.121e-10   4.560e-10    -9.213    -9.341    -0.128     (0)  
+   SO4-2           4.293e-03   1.239e-03    -2.367    -2.907    -0.540     28.43
+   NaSO4-          2.878e-03   2.146e-03    -2.541    -2.668    -0.127     -0.71
+   MgSO4           7.885e-04   8.675e-04    -3.103    -3.062     0.041     -7.92
+   CaSO4           7.475e-04   7.840e-04    -3.126    -3.106     0.021      7.50
+   KSO4-           5.122e-05   4.172e-05    -4.291    -4.380    -0.089     14.03
+   Mg(SO4)2-2      9.841e-06   3.541e-06    -5.007    -5.451    -0.444     24.65
+   HSO4-           1.451e-08   1.081e-08    -7.838    -7.966    -0.128     40.66
+   CaHSO4+         6.206e-10   4.624e-10    -9.207    -9.335    -0.128     (0)  
 Si            2.215e-05
    H4SiO4          2.209e-05   2.317e-05    -4.656    -4.635     0.021     52.08
-   H3SiO4-         5.385e-08   3.854e-08    -7.269    -7.414    -0.145     28.37
-   H2SiO4-2        9.651e-14   2.957e-14   -13.015   -13.529    -0.514     (0)  
+   H3SiO4-         5.321e-08   3.808e-08    -7.274    -7.419    -0.145     28.37
+   H2SiO4-2        9.424e-14   2.887e-14   -13.026   -13.540    -0.514     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
@@ -659,28 +659,28 @@ Si            2.215e-05
   Aragonite        -0.14     -8.48   -8.34  CaCO3
   Arcanite         -6.34     -8.22   -1.88  K2SO4
   Calcite           0.00     -8.48   -8.48  CaCO3
-  CH4(g)          -22.27    -25.07   -2.80  CH4
+  CH4(g)         -120.04   -122.84   -2.80  CH4
   Chalcedony       -1.08     -4.63   -3.55  SiO2
-  Chrysotile       -6.88     25.32   32.20  Mg3Si2O5(OH)4
-  CO2(g)           -1.98     -3.45   -1.47  CO2
-  Dolomite         -0.00    -17.08  -17.08  CaMg(CO3)2
+  Chrysotile       -6.91     25.29   32.20  Mg3Si2O5(OH)4
+  CO2(g)           -1.97     -3.44   -1.47  CO2
+  Dolomite          0.00    -17.08  -17.08  CaMg(CO3)2
   Epsomite         -3.76     -5.50   -1.74  MgSO4:7H2O
   Gypsum           -0.78     -5.36   -4.58  CaSO4:2H2O
-  H2(g)           -11.55    -14.65   -3.10  H2
+  H2(g)           -36.00    -39.10   -3.10  H2
   H2O(g)           -1.51     -0.00    1.50  H2O
-  H2S(g)          -21.43    -29.36   -7.94  H2S
+  H2S(g)         -119.20   -127.14   -7.94  H2S
   Halite           -3.46     -1.89    1.57  NaCl
   Hexahydrite      -3.93     -5.50   -1.57  MgSO4:6H2O
   Kieserite        -4.32     -5.48   -1.16  MgSO4:H2O
   Mirabilite       -3.64     -4.88   -1.24  Na2SO4:10H2O
-  O2(g)           -60.19    -63.08   -2.89  O2
+  O2(g)           -11.30    -14.19   -2.89  O2
   Quartz           -0.65     -4.63   -3.98  SiO2
-  Sepiolite        -6.60      9.16   15.76  Mg2Si3O7.5OH:3H2O
-  Sepiolite(d)     -9.50      9.16   18.66  Mg2Si3O7.5OH:3H2O
+  Sepiolite        -6.62      9.14   15.76  Mg2Si3O7.5OH:3H2O
+  Sepiolite(d)     -9.52      9.14   18.66  Mg2Si3O7.5OH:3H2O
   SiO2(a)          -1.92     -4.63   -2.71  SiO2
-  Sulfur          -15.80    -10.92    4.88  S
+  Sulfur          -89.13    -84.25    4.88  S
   Sylvite          -4.47     -3.57    0.90  KCl
-  Talc             -5.34     16.06   21.40  Mg3Si4O10(OH)2
+  Talc             -5.36     16.03   21.40  Mg3Si4O10(OH)2
   Thenardite       -4.55     -4.85   -0.30  Na2SO4
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
@@ -719,14 +719,14 @@ Using pure phase assemblage 2.
                                                       Moles in assemblage
 Phase               SI  log IAP  log K(T, P)   Initial       Final       Delta
 
-Calcite           0.00    -8.48     -8.48    1.000e+01   1.000e+01  -4.676e-05
+Calcite           0.00    -8.48     -8.48    1.000e+01   1.000e+01  -4.587e-05
 
 -----------------------------Solution composition------------------------------
 
 	Elements           Molality       Moles
 
-	C                 3.254e-03   3.254e-03
-	Ca                4.397e-03   4.397e-03
+	C                 3.221e-03   3.220e-03
+	Ca                4.380e-03   4.380e-03
 	Cl                1.697e-01   1.697e-01
 	K                 3.173e-03   3.173e-03
 	Mg                1.652e-02   1.652e-02
@@ -736,122 +736,122 @@ Calcite           0.00    -8.48     -8.48    1.000e+01   1.000e+01  -4.676e-05
 
 ----------------------------Description of solution----------------------------
 
-                                       pH  =   7.434      Charge balance
-                                       pe  =  -1.771      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  25°C)  = 18314
+                                       pH  =   7.433      Charge balance
+                                       pe  =  10.542      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm,  25°C)  = 18315
                           Density (g/cm³)  =   1.00527
                                Volume (L)  =   1.00578
                         Viscosity (mPa s)  =   0.91380
                         Activity of water  =   0.994
                  Ionic strength (mol/kgw)  =   2.069e-01
                        Mass of water (kg)  =   1.000e+00
-                 Total alkalinity (eq/kg)  =   3.119e-03
-                       Total CO2 (mol/kg)  =   3.254e-03
+                 Total alkalinity (eq/kg)  =   3.085e-03
+                       Total CO2 (mol/kg)  =   3.221e-03
                          Temperature (°C)  =  25.00
                   Electrical balance (eq)  =   2.390e-04
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.07
-                               Iterations  =  15
+                               Iterations  =   3
                                   Total H  = 1.110131e+02
-                                  Total O  = 5.554979e+01
+                                  Total O  = 5.554971e+01
 
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
    Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
-   OH-             3.883e-07   2.734e-07    -6.411    -6.563    -0.152     -3.48
-   H+              4.622e-08   3.680e-08    -7.335    -7.434    -0.099      0.00
+   OH-             3.874e-07   2.728e-07    -6.412    -6.564    -0.152     -3.48
+   H+              4.632e-08   3.688e-08    -7.334    -7.433    -0.099      0.00
    H2O             5.551e+01   9.941e-01     1.744    -0.003     0.000     18.07
-C(-4)         1.937e-25
-   CH4             1.937e-25   2.032e-25   -24.713   -24.692     0.021     35.46
-C(4)          3.254e-03
-   HCO3-           2.687e-03   1.999e-03    -2.571    -2.699    -0.128     25.15
-   NaHCO3          1.685e-04   1.854e-04    -3.773    -3.732     0.041     31.73
-   MgHCO3+         1.655e-04   1.184e-04    -3.781    -3.926    -0.145      5.72
-   CO2             1.613e-04   1.664e-04    -3.792    -3.779     0.014     34.43
-   CaHCO3+         4.394e-05   3.316e-05    -4.357    -4.479    -0.122      9.88
-   MgCO3           1.174e-05   1.231e-05    -4.930    -4.910     0.021    -17.09
-   CO3-2           8.314e-06   2.548e-06    -5.080    -5.594    -0.514     -2.19
+C(-4)         0.000e+00
+   CH4             0.000e+00   0.000e+00  -123.201  -123.180     0.021     35.46
+C(4)          3.221e-03
+   HCO3-           2.685e-03   1.998e-03    -2.571    -2.699    -0.128     25.15
+   NaHCO3          1.684e-04   1.852e-04    -3.774    -3.732     0.041     31.73
+   MgHCO3+         1.653e-04   1.183e-04    -3.782    -3.927    -0.145      5.72
+   CO2             1.615e-04   1.666e-04    -3.792    -3.778     0.014     34.43
+   CaHCO3+         1.332e-05   1.005e-05    -4.876    -4.998    -0.122    122.85
+   MgCO3           1.170e-05   1.227e-05    -4.932    -4.911     0.021    -17.09
+   CO3-2           8.287e-06   2.540e-06    -5.082    -5.595    -0.514     -2.19
    CaCO3           5.304e-06   5.563e-06    -5.275    -5.255     0.021    -14.60
-   KHCO3           1.968e-06   1.977e-06    -5.706    -5.704     0.002     41.03
-   (CO2)2          4.848e-10   5.084e-10    -9.314    -9.294     0.021     68.87
-Ca            4.397e-03
-   Ca+2            4.082e-03   1.300e-03    -2.389    -2.886    -0.497    -17.20
-   CaSO4           2.656e-04   2.786e-04    -3.576    -3.555     0.021      7.50
-   CaHCO3+         4.394e-05   3.316e-05    -4.357    -4.479    -0.122      9.88
+   KHCO3           1.967e-06   1.975e-06    -5.706    -5.704     0.002     41.03
+   (CO2)2          4.860e-10   5.097e-10    -9.313    -9.293     0.021     68.87
+Ca            4.380e-03
+   Ca+2            4.095e-03   1.304e-03    -2.388    -2.885    -0.497    -17.20
+   CaSO4           2.664e-04   2.794e-04    -3.574    -3.554     0.021      7.50
+   CaHCO3+         1.332e-05   1.005e-05    -4.876    -4.998    -0.122    122.85
    CaCO3           5.304e-06   5.563e-06    -5.275    -5.255     0.021    -14.60
-   CaOH+           7.820e-09   5.826e-09    -8.107    -8.235    -0.128     (0)  
-   CaHSO4+         9.045e-11   6.739e-11   -10.044   -10.171    -0.128     (0)  
+   CaOH+           7.828e-09   5.832e-09    -8.106    -8.234    -0.128     (0)  
+   CaHSO4+         9.093e-11   6.775e-11   -10.041   -10.169    -0.128     (0)  
 Cl            1.697e-01
-   Cl-             1.697e-01   1.210e-01    -0.770    -0.917    -0.147     18.46
-   HCl             1.253e-09   1.534e-09    -8.902    -8.814     0.088     (0)  
-H(0)          6.355e-15
-   H2              3.178e-15   3.333e-15   -14.498   -14.477     0.021     28.61
+   Cl-             1.697e-01   1.210e-01    -0.770    -0.917    -0.147     18.47
+   HCl             1.255e-09   1.538e-09    -8.901    -8.813     0.088     (0)  
+H(0)          1.517e-39
+   H2              7.584e-40   7.954e-40   -39.120   -39.099     0.021     28.61
 K             3.173e-03
    K+              3.122e-03   2.214e-03    -2.506    -2.655    -0.149      9.35
-   KSO4-           4.984e-05   4.060e-05    -4.302    -4.391    -0.089     14.03
-   KHCO3           1.968e-06   1.977e-06    -5.706    -5.704     0.002     41.03
+   KSO4-           4.984e-05   4.060e-05    -4.302    -4.392    -0.089     14.03
+   KHCO3           1.967e-06   1.975e-06    -5.706    -5.704     0.002     41.03
 Mg            1.652e-02
    Mg+2            1.487e-02   5.063e-03    -1.828    -2.296    -0.468    -20.91
    MgSO4           1.452e-03   1.598e-03    -2.838    -2.797     0.041     -7.92
-   MgHCO3+         1.655e-04   1.184e-04    -3.781    -3.926    -0.145      5.72
-   Mg(SO4)2-2      1.763e-05   6.343e-06    -4.754    -5.198    -0.444     24.64
-   MgCO3           1.174e-05   1.231e-05    -4.930    -4.910     0.021    -17.09
-   MgOH+           6.511e-07   4.965e-07    -6.186    -6.304    -0.118     (0)  
+   MgHCO3+         1.653e-04   1.183e-04    -3.782    -3.927    -0.145      5.72
+   Mg(SO4)2-2      1.762e-05   6.342e-06    -4.754    -5.198    -0.444     24.64
+   MgCO3           1.170e-05   1.227e-05    -4.932    -4.911     0.021    -17.09
+   MgOH+           6.496e-07   4.954e-07    -6.187    -6.305    -0.118     (0)  
 Na            1.456e-01
    Na+             1.427e-01   1.064e-01    -0.846    -0.973    -0.127     -0.92
-   NaSO4-          2.800e-03   2.089e-03    -2.553    -2.680    -0.127     -0.72
-   NaHCO3          1.685e-04   1.854e-04    -3.773    -3.732     0.041     31.73
-   NaOH            2.775e-18   2.910e-18   -17.557   -17.536     0.021     (0)  
-O(0)          0.000e+00
-   O2              0.000e+00   0.000e+00   -63.451   -63.431     0.021     30.40
-S(-2)         1.721e-22
-   HS-             1.415e-22   9.965e-23   -21.849   -22.002    -0.152     21.00
-   H2S             3.057e-23   3.207e-23   -22.515   -22.494     0.021     36.27
-   S-2             1.111e-27   3.270e-28   -26.954   -27.485    -0.531     (0)  
-   (H2S)2          0.000e+00   0.000e+00   -46.287   -46.266     0.021     30.09
+   NaSO4-          2.800e-03   2.088e-03    -2.553    -2.680    -0.127     -0.72
+   NaHCO3          1.684e-04   1.852e-04    -3.774    -3.732     0.041     31.73
+   NaOH            2.769e-18   2.904e-18   -17.558   -17.537     0.021     (0)  
+O(0)          1.242e-14
+   O2              6.209e-15   6.512e-15   -14.207   -14.186     0.021     30.40
+S(-2)         0.000e+00
+   HS-             0.000e+00   0.000e+00  -120.337  -120.489    -0.152     21.00
+   H2S             0.000e+00   0.000e+00  -121.002  -120.981     0.021     36.27
+   S-2             0.000e+00   0.000e+00  -125.443  -125.974    -0.531     (0)  
+   (H2S)2          0.000e+00   0.000e+00  -243.261  -243.240     0.021     30.09
 S(6)          8.777e-03
    SO4-2           4.174e-03   1.205e-03    -2.379    -2.919    -0.539     28.43
-   NaSO4-          2.800e-03   2.089e-03    -2.553    -2.680    -0.127     -0.72
+   NaSO4-          2.800e-03   2.088e-03    -2.553    -2.680    -0.127     -0.72
    MgSO4           1.452e-03   1.598e-03    -2.838    -2.797     0.041     -7.92
-   CaSO4           2.656e-04   2.786e-04    -3.576    -3.555     0.021      7.50
-   KSO4-           4.984e-05   4.060e-05    -4.302    -4.391    -0.089     14.03
-   Mg(SO4)2-2      1.763e-05   6.343e-06    -4.754    -5.198    -0.444     24.64
-   HSO4-           5.788e-09   4.313e-09    -8.237    -8.365    -0.128     40.66
-   CaHSO4+         9.045e-11   6.739e-11   -10.044   -10.171    -0.128     (0)  
+   CaSO4           2.664e-04   2.794e-04    -3.574    -3.554     0.021      7.50
+   KSO4-           4.984e-05   4.060e-05    -4.302    -4.392    -0.089     14.03
+   Mg(SO4)2-2      1.762e-05   6.342e-06    -4.754    -5.198    -0.444     24.64
+   HSO4-           5.801e-09   4.322e-09    -8.237    -8.364    -0.128     40.66
+   CaHSO4+         9.093e-11   6.775e-11   -10.041   -10.169    -0.128     (0)  
 Si            2.215e-05
    H4SiO4          2.202e-05   2.309e-05    -4.657    -4.637     0.021     52.08
-   H3SiO4-         1.293e-07   9.252e-08    -6.889    -7.034    -0.145     28.37
-   H2SiO4-2        5.580e-13   1.710e-13   -12.253   -12.767    -0.514     (0)  
+   H3SiO4-         1.290e-07   9.232e-08    -6.890    -7.035    -0.145     28.37
+   H2SiO4-2        5.555e-13   1.703e-13   -12.255   -12.769    -0.514     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
-  Anhydrite        -1.53     -5.81   -4.28  CaSO4
+  Anhydrite        -1.53     -5.80   -4.28  CaSO4
   Aragonite        -0.14     -8.48   -8.34  CaCO3
   Arcanite         -6.35     -8.23   -1.88  K2SO4
   Calcite           0.00     -8.48   -8.48  CaCO3
-  CH4(g)          -21.89    -24.69   -2.80  CH4
+  CH4(g)         -120.38   -123.18   -2.80  CH4
   Chalcedony       -1.08     -4.63   -3.55  SiO2
   Chrysotile       -3.76     28.44   32.20  Mg3Si2O5(OH)4
   CO2(g)           -2.31     -3.78   -1.47  CO2
   Dolomite          0.71    -16.37  -17.08  CaMg(CO3)2
   Epsomite         -3.49     -5.23   -1.74  MgSO4:7H2O
   Gypsum           -1.23     -5.81   -4.58  CaSO4:2H2O
-  H2(g)           -11.38    -14.48   -3.10  H2
+  H2(g)           -36.00    -39.10   -3.10  H2
   H2O(g)           -1.51     -0.00    1.50  H2O
-  H2S(g)          -21.50    -29.44   -7.94  H2S
+  H2S(g)         -119.99   -127.92   -7.94  H2S
   Halite           -3.46     -1.89    1.57  NaCl
   Hexahydrite      -3.66     -5.23   -1.57  MgSO4:6H2O
   Kieserite        -4.06     -5.22   -1.16  MgSO4:H2O
   Mirabilite       -3.65     -4.89   -1.24  Na2SO4:10H2O
-  O2(g)           -60.54    -63.43   -2.89  O2
+  O2(g)           -11.29    -14.19   -2.89  O2
   Quartz           -0.65     -4.63   -3.98  SiO2
-  Sepiolite        -4.52     11.24   15.76  Mg2Si3O7.5OH:3H2O
-  Sepiolite(d)     -7.42     11.24   18.66  Mg2Si3O7.5OH:3H2O
+  Sepiolite        -4.53     11.23   15.76  Mg2Si3O7.5OH:3H2O
+  Sepiolite(d)     -7.43     11.23   18.66  Mg2Si3O7.5OH:3H2O
   SiO2(a)          -1.92     -4.63   -2.71  SiO2
-  Sulfur          -16.05    -11.17    4.88  S
+  Sulfur          -89.91    -85.03    4.88  S
   Sylvite          -4.47     -3.57    0.90  KCl
   Talc             -2.22     19.18   21.40  Mg3Si4O10(OH)2
   Thenardite       -4.56     -4.86   -0.30  Na2SO4
diff --git a/ex4.out b/ex4.out
index 61165384..f72a7446 100644
--- a/ex4.out
+++ b/ex4.out
@@ -13,7 +13,7 @@ Reading data base.
 	EXCHANGE_SPECIES
 	SURFACE_MASTER_SPECIES
 	SURFACE_SPECIES
-	CALCULATE_VALUES
+	MEAN_GAMMAS
 	RATES
 	END
 ------------------------------------
@@ -102,7 +102,7 @@ Initial solution 1.	Precipitation from Central Oklahoma
 C(4)          1.091e-05
    CO2             1.076e-05   1.076e-05    -4.968    -4.968     0.000     34.43
    HCO3-           1.530e-07   1.513e-07    -6.815    -6.820    -0.005     24.56
-   CaHCO3+         1.787e-11   1.767e-11   -10.748   -10.753    -0.005      9.65
+   CaHCO3+         5.402e-12   5.344e-12   -11.267   -11.272    -0.005    122.62
    MgHCO3+         3.022e-12   2.989e-12   -11.520   -11.524    -0.005      5.46
    (CO2)2          2.125e-12   2.125e-12   -11.673   -11.673     0.000     68.87
    NaHCO3          7.995e-13   7.995e-13   -12.097   -12.097     0.000     31.73
@@ -113,7 +113,7 @@ C(4)          1.091e-05
 Ca            9.581e-06
    Ca+2            9.560e-06   9.153e-06    -5.020    -5.038    -0.019    -18.22
    CaSO4           2.098e-08   2.098e-08    -7.678    -7.678     0.000      7.50
-   CaHCO3+         1.787e-11   1.767e-11   -10.748   -10.753    -0.005      9.65
+   CaHCO3+         5.402e-12   5.344e-12   -11.267   -11.272    -0.005    122.62
    CaHSO4+         4.409e-12   4.361e-12   -11.356   -11.360    -0.005     (0)  
    CaOH+           4.856e-14   4.804e-14   -13.314   -13.318    -0.005     (0)  
    CaCO3           3.451e-15   3.451e-15   -14.462   -14.462     0.000    -14.60
@@ -253,7 +253,7 @@ C(4)          2.182e-04
    CO2             2.180e-04   2.181e-04    -3.661    -3.661     0.000     34.43
    HCO3-           1.425e-07   1.365e-07    -6.846    -6.865    -0.019     24.59
    (CO2)2          8.728e-10   8.731e-10    -9.059    -9.059     0.000     68.87
-   CaHCO3+         2.842e-10   2.723e-10    -9.546    -9.565    -0.019      9.68
+   CaHCO3+         8.591e-11   8.233e-11   -10.066   -10.084    -0.019    122.64
    MgHCO3+         4.754e-11   4.551e-11   -10.323   -10.342    -0.019      5.48
    NaHCO3          1.390e-11   1.391e-11   -10.857   -10.857     0.000     31.73
    KHCO3           1.071e-12   1.071e-12   -11.970   -11.970     0.000     41.03
@@ -264,7 +264,7 @@ Ca            1.916e-04
    Ca+2            1.857e-04   1.564e-04    -3.731    -3.806    -0.075    -18.12
    CaSO4           5.792e-06   5.795e-06    -5.237    -5.237     0.000      7.50
    CaHSO4+         2.828e-08   2.707e-08    -7.549    -7.568    -0.019     (0)  
-   CaHCO3+         2.842e-10   2.723e-10    -9.546    -9.565    -0.019      9.68
+   CaHCO3+         8.591e-11   8.233e-11   -10.066   -10.084    -0.019    122.64
    CaOH+           3.814e-14   3.651e-14   -13.419   -13.438    -0.019     (0)  
    CaCO3           2.365e-15   2.366e-15   -14.626   -14.626     0.000    -14.60
 Cl            1.331e-04
@@ -424,7 +424,7 @@ C(4)          2.182e-04
    CO2             2.180e-04   2.181e-04    -3.661    -3.661     0.000     34.43
    HCO3-           1.425e-07   1.365e-07    -6.846    -6.865    -0.019     24.59
    (CO2)2          8.728e-10   8.731e-10    -9.059    -9.059     0.000     68.87
-   CaHCO3+         2.842e-10   2.723e-10    -9.546    -9.565    -0.019      9.68
+   CaHCO3+         8.591e-11   8.233e-11   -10.066   -10.084    -0.019    122.64
    MgHCO3+         4.754e-11   4.551e-11   -10.323   -10.342    -0.019      5.48
    NaHCO3          1.390e-11   1.391e-11   -10.857   -10.857     0.000     31.73
    KHCO3           1.071e-12   1.071e-12   -11.970   -11.970     0.000     41.03
@@ -435,7 +435,7 @@ Ca            1.916e-04
    Ca+2            1.857e-04   1.564e-04    -3.731    -3.806    -0.075    -18.12
    CaSO4           5.792e-06   5.795e-06    -5.237    -5.237     0.000      7.50
    CaHSO4+         2.828e-08   2.707e-08    -7.549    -7.568    -0.019     (0)  
-   CaHCO3+         2.842e-10   2.723e-10    -9.546    -9.565    -0.019      9.68
+   CaHCO3+         8.591e-11   8.233e-11   -10.066   -10.084    -0.019    122.64
    CaOH+           3.814e-14   3.651e-14   -13.419   -13.438    -0.019     (0)  
    CaCO3           2.365e-15   2.366e-15   -14.626   -14.626     0.000    -14.60
 Cl            1.331e-04
diff --git a/ex5.out b/ex5.out
index feb86355..7c0c909f 100644
--- a/ex5.out
+++ b/ex5.out
@@ -13,7 +13,7 @@ Reading data base.
 	EXCHANGE_SPECIES
 	SURFACE_MASTER_SPECIES
 	SURFACE_SPECIES
-	CALCULATE_VALUES
+	MEAN_GAMMAS
 	RATES
 	END
 ------------------------------------
@@ -143,25 +143,25 @@ Reaction 1.
                                                       Moles in assemblage
 Phase               SI  log IAP  log K(T, P)   Initial       Final       Delta
 
-CO2(g)           -3.50    -4.97     -1.47    1.000e+01   1.000e+01  -4.869e-04
-Calcite           0.00    -8.48     -8.48    1.000e+01   1.000e+01  -4.933e-04
-Goethite          0.00    -1.00     -1.00    1.000e+01   1.000e+01   1.096e-08
+CO2(g)           -3.50    -4.97     -1.47    1.000e+01   1.000e+01  -4.846e-04
+Calcite           0.00    -8.48     -8.48    1.000e+01   1.000e+01  -4.910e-04
+Goethite         -0.00    -1.00     -1.00    1.000e+01   1.000e+01   1.089e-08
 Gypsum           -6.13   -10.71     -4.58    0.000e+00           0   0.000e+00
-Pyrite            0.00   -18.48    -18.48    1.000e+01   1.000e+01  -3.144e-08
+Pyrite           -0.00   -18.48    -18.48    1.000e+01   1.000e+01  -3.140e-08
 
 -----------------------------Solution composition------------------------------
 
 	Elements           Molality       Moles
 
-	C                 9.802e-04   9.802e-04
-	Ca                4.933e-04   4.933e-04
-	Fe                2.048e-08   2.048e-08
-	S                 6.287e-08   6.287e-08
+	C                 9.756e-04   9.756e-04
+	Ca                4.910e-04   4.910e-04
+	Fe                2.051e-08   2.051e-08
+	S                 6.280e-08   6.280e-08
 
 ----------------------------Description of solution----------------------------
 
                                        pH  =   8.279      Charge balance
-                                       pe  =  -4.943      Adjusted to redox equilibrium
+                                       pe  =  -4.942      Adjusted to redox equilibrium
       Specific Conductance (µS/cm,  25°C)  = 96
                           Density (g/cm³)  =   0.99711
                                Volume (L)  =   1.00297
@@ -169,84 +169,84 @@ Pyrite            0.00   -18.48    -18.48    1.000e+01   1.000e+01  -3.144e-08
                         Activity of water  =   1.000
                  Ionic strength (mol/kgw)  =   1.463e-03
                        Mass of water (kg)  =   1.000e+00
-                 Total alkalinity (eq/kg)  =   9.866e-04
-                       Total CO2 (mol/kg)  =   9.801e-04
+                 Total alkalinity (eq/kg)  =   9.820e-04
+                       Total CO2 (mol/kg)  =   9.756e-04
                          Temperature (°C)  =  25.00
                   Electrical balance (eq)  =  -1.217e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
                                Iterations  =  14
                                   Total H  = 1.110124e+02
-                                  Total O  = 5.550867e+01
+                                  Total O  = 5.550866e+01
 
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
    Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
-   OH-             2.010e-06   1.925e-06    -5.697    -5.716    -0.019     -4.10
-   H+              5.475e-09   5.258e-09    -8.262    -8.279    -0.018      0.00
+   OH-             2.007e-06   1.923e-06    -5.697    -5.716    -0.019     -4.10
+   H+              5.481e-09   5.264e-09    -8.261    -8.279    -0.018      0.00
    H2O             5.551e+01   1.000e+00     1.744    -0.000     0.000     18.07
-C(-4)         5.384e-08
-   CH4             5.384e-08   5.386e-08    -7.269    -7.269     0.000     35.46
-C(4)          9.801e-04
-   HCO3-           9.493e-04   9.102e-04    -3.023    -3.041    -0.018     24.58
+C(-4)         5.377e-08
+   CH4             5.377e-08   5.379e-08    -7.269    -7.269     0.000     35.46
+C(4)          9.756e-04
+   HCO3-           9.482e-04   9.091e-04    -3.023    -3.041    -0.018     24.58
    CO2             1.076e-05   1.076e-05    -4.968    -4.968     0.000     34.43
-   CO3-2           9.605e-06   8.118e-06    -5.017    -5.091    -0.073     -3.91
+   CO3-2           9.583e-06   8.099e-06    -5.019    -5.092    -0.073     -3.91
    CaCO3           5.561e-06   5.563e-06    -5.255    -5.255     0.000    -14.60
-   CaHCO3+         4.939e-06   4.737e-06    -5.306    -5.324    -0.018      9.68
-   FeCO3           2.598e-09   2.599e-09    -8.585    -8.585     0.000     (0)  
-   FeHCO3+         1.268e-09   1.215e-09    -8.897    -8.916    -0.019     (0)  
+   CaHCO3+         1.495e-06   1.434e-06    -5.825    -5.843    -0.018    122.64
+   FeCO3           2.597e-09   2.598e-09    -8.585    -8.585     0.000     (0)  
+   FeHCO3+         1.269e-09   1.216e-09    -8.897    -8.915    -0.019     (0)  
    (CO2)2          2.125e-12   2.125e-12   -11.673   -11.673     0.000     68.87
-Ca            4.933e-04
-   Ca+2            4.828e-04   4.079e-04    -3.316    -3.389    -0.073    -18.12
+Ca            4.910e-04
+   Ca+2            4.840e-04   4.089e-04    -3.315    -3.388    -0.073    -18.12
    CaCO3           5.561e-06   5.563e-06    -5.255    -5.255     0.000    -14.60
-   CaHCO3+         4.939e-06   4.737e-06    -5.306    -5.324    -0.018      9.68
-   CaOH+           1.344e-08   1.288e-08    -7.872    -7.890    -0.019     (0)  
-   CaSO4           3.483e-09   3.484e-09    -8.458    -8.458     0.000      7.50
-   CaHSO4+         1.257e-16   1.204e-16   -15.901   -15.919    -0.019     (0)  
-Fe(2)         2.048e-08
-   Fe+2            1.577e-08   1.335e-08    -7.802    -7.875    -0.073    -22.11
-   FeCO3           2.598e-09   2.599e-09    -8.585    -8.585     0.000     (0)  
-   FeHCO3+         1.268e-09   1.215e-09    -8.897    -8.916    -0.019     (0)  
-   FeOH+           8.372e-10   8.026e-10    -9.077    -9.096    -0.018     (0)  
-   Fe(OH)2         1.299e-12   1.299e-12   -11.887   -11.886     0.000     (0)  
-   FeSO4           1.139e-13   1.140e-13   -12.943   -12.943     0.000     18.97
-   Fe(OH)3-        9.575e-15   9.179e-15   -14.019   -14.037    -0.018     (0)  
-   Fe(HS)2         6.282e-17   6.285e-17   -16.202   -16.202     0.000     (0)  
-   FeHSO4+         4.111e-21   3.939e-21   -20.386   -20.405    -0.019     (0)  
-   Fe(HS)3-        1.642e-23   1.573e-23   -22.785   -22.803    -0.019     (0)  
-Fe(3)         3.369e-14
+   CaHCO3+         1.495e-06   1.434e-06    -5.825    -5.843    -0.018    122.64
+   CaOH+           1.345e-08   1.289e-08    -7.871    -7.890    -0.019     (0)  
+   CaSO4           3.487e-09   3.488e-09    -8.458    -8.457     0.000      7.50
+   CaHSO4+         1.260e-16   1.207e-16   -15.900   -15.918    -0.019     (0)  
+Fe(2)         2.051e-08
+   Fe+2            1.581e-08   1.337e-08    -7.801    -7.874    -0.073    -22.11
+   FeCO3           2.597e-09   2.598e-09    -8.585    -8.585     0.000     (0)  
+   FeHCO3+         1.269e-09   1.216e-09    -8.897    -8.915    -0.019     (0)  
+   FeOH+           8.381e-10   8.034e-10    -9.077    -9.095    -0.018     (0)  
+   Fe(OH)2         1.298e-12   1.299e-12   -11.887   -11.886     0.000     (0)  
+   FeSO4           1.141e-13   1.141e-13   -12.943   -12.943     0.000     18.97
+   Fe(OH)3-        9.563e-15   9.167e-15   -14.019   -14.038    -0.018     (0)  
+   Fe(HS)2         6.281e-17   6.283e-17   -16.202   -16.202     0.000     (0)  
+   FeHSO4+         4.120e-21   3.948e-21   -20.385   -20.404    -0.019     (0)  
+   Fe(HS)3-        1.639e-23   1.571e-23   -22.785   -22.804    -0.019     (0)  
+Fe(3)         3.368e-14
    Fe(OH)3         2.753e-14   2.754e-14   -13.560   -13.560     0.000     (0)  
-   Fe(OH)4-        4.982e-15   4.777e-15   -14.303   -14.321    -0.018     (0)  
-   Fe(OH)2+        1.172e-15   1.124e-15   -14.931   -14.949    -0.018     (0)  
-   FeOH+2          2.114e-20   1.785e-20   -19.675   -19.748    -0.073     (0)  
-   Fe+3            2.091e-26   1.454e-26   -25.680   -25.837    -0.158     (0)  
-   FeSO4+          7.987e-30   7.656e-30   -29.098   -29.116    -0.018     (0)  
-   Fe(SO4)2-       8.396e-36   8.045e-36   -35.076   -35.094    -0.019     (0)  
-   FeHSO4+2        1.279e-37   1.078e-37   -36.893   -36.967    -0.074     (0)  
-   Fe2(OH)2+4      1.700e-38   8.577e-39   -37.770   -38.067    -0.297     (0)  
-   Fe3(OH)4+5      0.000e+00   0.000e+00   -50.232   -50.696    -0.464     (0)  
-H(0)          3.007e-10
-   H2              1.504e-10   1.504e-10    -9.823    -9.823     0.000     28.61
+   Fe(OH)4-        4.976e-15   4.771e-15   -14.303   -14.321    -0.018     (0)  
+   Fe(OH)2+        1.174e-15   1.125e-15   -14.930   -14.949    -0.018     (0)  
+   FeOH+2          2.119e-20   1.789e-20   -19.674   -19.747    -0.073     (0)  
+   Fe+3            2.098e-26   1.459e-26   -25.678   -25.836    -0.158     (0)  
+   FeSO4+          8.005e-30   7.674e-30   -29.097   -29.115    -0.018     (0)  
+   Fe(SO4)2-       8.405e-36   8.054e-36   -35.075   -35.094    -0.019     (0)  
+   FeHSO4+2        1.284e-37   1.082e-37   -36.892   -36.966    -0.074     (0)  
+   Fe2(OH)2+4      1.708e-38   8.618e-39   -37.768   -38.065    -0.297     (0)  
+   Fe3(OH)4+5      0.000e+00   0.000e+00   -50.229   -50.693    -0.464     (0)  
+H(0)          3.006e-10
+   H2              1.503e-10   1.504e-10    -9.823    -9.823     0.000     28.61
 O(0)          0.000e+00
-   O2              0.000e+00   0.000e+00   -72.735   -72.735     0.000     30.40
-S(-2)         2.505e-09
-   HS-             2.400e-09   2.299e-09    -8.620    -8.639    -0.019     20.61
+   O2              0.000e+00   0.000e+00   -72.734   -72.734     0.000     30.40
+S(-2)         2.502e-09
+   HS-             2.397e-09   2.296e-09    -8.620    -8.639    -0.019     20.61
    H2S             1.056e-10   1.057e-10    -9.976    -9.976     0.000     36.27
-   S-2             6.253e-14   5.280e-14   -13.204   -13.277    -0.073     (0)  
-   Fe(HS)2         6.282e-17   6.285e-17   -16.202   -16.202     0.000     (0)  
-   (H2S)2          5.883e-22   5.885e-22   -21.230   -21.230     0.000     30.09
-   Fe(HS)3-        1.642e-23   1.573e-23   -22.785   -22.803    -0.019     (0)  
-S(6)          6.037e-08
-   SO4-2           5.688e-08   4.803e-08    -7.245    -7.319    -0.073     15.83
-   CaSO4           3.483e-09   3.484e-09    -8.458    -8.458     0.000      7.50
-   FeSO4           1.139e-13   1.140e-13   -12.943   -12.943     0.000     18.97
-   HSO4-           2.563e-14   2.455e-14   -13.591   -13.610    -0.019     40.28
-   CaHSO4+         1.257e-16   1.204e-16   -15.901   -15.919    -0.019     (0)  
-   FeHSO4+         4.111e-21   3.939e-21   -20.386   -20.405    -0.019     (0)  
-   FeSO4+          7.987e-30   7.656e-30   -29.098   -29.116    -0.018     (0)  
-   Fe(SO4)2-       8.396e-36   8.045e-36   -35.076   -35.094    -0.019     (0)  
-   FeHSO4+2        1.279e-37   1.078e-37   -36.893   -36.967    -0.074     (0)  
+   S-2             6.237e-14   5.267e-14   -13.205   -13.278    -0.073     (0)  
+   Fe(HS)2         6.281e-17   6.283e-17   -16.202   -16.202     0.000     (0)  
+   (H2S)2          5.882e-22   5.884e-22   -21.230   -21.230     0.000     30.09
+   Fe(HS)3-        1.639e-23   1.571e-23   -22.785   -22.804    -0.019     (0)  
+S(6)          6.030e-08
+   SO4-2           5.681e-08   4.797e-08    -7.246    -7.319    -0.073     15.83
+   CaSO4           3.487e-09   3.488e-09    -8.458    -8.457     0.000      7.50
+   FeSO4           1.141e-13   1.141e-13   -12.943   -12.943     0.000     18.97
+   HSO4-           2.562e-14   2.455e-14   -13.591   -13.610    -0.019     40.28
+   CaHSO4+         1.260e-16   1.207e-16   -15.900   -15.918    -0.019     (0)  
+   FeHSO4+         4.120e-21   3.948e-21   -20.385   -20.404    -0.019     (0)  
+   FeSO4+          8.005e-30   7.674e-30   -29.097   -29.115    -0.018     (0)  
+   Fe(SO4)2-       8.405e-36   8.054e-36   -35.075   -35.094    -0.019     (0)  
+   FeHSO4+2        1.284e-37   1.082e-37   -36.892   -36.966    -0.074     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
@@ -259,7 +259,7 @@ S(6)          6.037e-08
   CO2(g)           -3.50     -4.97   -1.47  CO2	 Pressure   0.0 atm, phi 1.000
   Fe(OH)3(a)       -5.89     -1.00    4.89  Fe(OH)3
   FeS(ppt)         -4.32     -8.23   -3.92  FeS
-  Goethite          0.00     -1.00   -1.00  FeOOH
+  Goethite         -0.00     -1.00   -1.00  FeOOH
   Gypsum           -6.13    -10.71   -4.58  CaSO4:2H2O
   H2(g)            -6.72     -9.82   -3.10  H2
   H2O(g)           -1.50     -0.00    1.50  H2O
@@ -268,7 +268,7 @@ S(6)          6.037e-08
   Mackinawite      -3.59     -8.23   -4.65  FeS
   Melanterite     -12.98    -15.19   -2.21  FeSO4:7H2O
   O2(g)           -69.84    -72.73   -2.89  O2
-  Pyrite            0.00    -18.48  -18.48  FeS2
+  Pyrite           -0.00    -18.48  -18.48  FeS2
   Siderite         -2.08    -12.97  -10.89  FeCO3
   Sulfur           -8.19     -3.30    4.88  S
 
@@ -302,130 +302,130 @@ Reaction 1.
                                                       Moles in assemblage
 Phase               SI  log IAP  log K(T, P)   Initial       Final       Delta
 
-CO2(g)           -3.50    -4.97     -1.47    1.000e+01   1.000e+01   1.426e-04
-Calcite           0.00    -8.48     -8.48    1.000e+01   9.999e+00  -9.268e-04
-Goethite         -0.00    -1.00     -1.00    1.000e+01   1.000e+01   2.667e-04
+CO2(g)           -3.50    -4.97     -1.47    1.000e+01   1.000e+01   1.452e-04
+Calcite           0.00    -8.48     -8.48    1.000e+01   9.999e+00  -9.242e-04
+Goethite          0.00    -1.00     -1.00    1.000e+01   1.000e+01   2.667e-04
 Gypsum           -2.01    -6.60     -4.58    0.000e+00           0   0.000e+00
-Pyrite            0.00   -18.48    -18.48    1.000e+01   1.000e+01  -2.667e-04
+Pyrite           -0.00   -18.48    -18.48    1.000e+01   1.000e+01  -2.667e-04
 
 -----------------------------Solution composition------------------------------
 
 	Elements           Molality       Moles
 
-	C                 7.842e-04   7.842e-04
-	Ca                9.268e-04   9.268e-04
+	C                 7.789e-04   7.789e-04
+	Ca                9.242e-04   9.242e-04
 	Cl                5.000e-04   5.000e-04
-	Fe                9.968e-09   9.968e-09
+	Fe                9.984e-09   9.984e-09
 	Na                5.000e-04   5.000e-04
 	S                 5.333e-04   5.333e-04
 
 ----------------------------Description of solution----------------------------
 
                                        pH  =   8.170      Charge balance
-                                       pe  =  -4.286      Adjusted to redox equilibrium
+                                       pe  =  -4.285      Adjusted to redox equilibrium
       Specific Conductance (µS/cm,  25°C)  = 271
                           Density (g/cm³)  =   0.99719
                                Volume (L)  =   1.00298
                         Viscosity (mPa s)  =   0.89164
                         Activity of water  =   1.000
-                 Ionic strength (mol/kgw)  =   3.604e-03
+                 Ionic strength (mol/kgw)  =   3.605e-03
                        Mass of water (kg)  =   1.000e+00
-                 Total alkalinity (eq/kg)  =   7.870e-04
-                       Total CO2 (mol/kg)  =   7.842e-04
+                 Total alkalinity (eq/kg)  =   7.817e-04
+                       Total CO2 (mol/kg)  =   7.789e-04
                          Temperature (°C)  =  25.00
                   Electrical balance (eq)  =  -1.217e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
                                Iterations  =  24
                                   Total H  = 1.110122e+02
-                                  Total O  = 5.551018e+01
+                                  Total O  = 5.551017e+01
 
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
    Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
-   OH-             1.600e-06   1.498e-06    -5.796    -5.825    -0.029     -4.08
-   H+              7.175e-09   6.758e-09    -8.144    -8.170    -0.026      0.00
+   OH-             1.598e-06   1.496e-06    -5.796    -5.825    -0.029     -4.08
+   H+              7.182e-09   6.764e-09    -8.144    -8.170    -0.026      0.00
    H2O             5.551e+01   9.999e-01     1.744    -0.000     0.000     18.07
-C(-4)         2.218e-12
-   CH4             2.218e-12   2.220e-12   -11.654   -11.654     0.000     35.46
-C(4)          7.842e-04
-   HCO3-           7.548e-04   7.082e-04    -3.122    -3.150    -0.028     24.61
+C(-4)         2.213e-12
+   CH4             2.213e-12   2.215e-12   -11.655   -11.655     0.000     35.46
+C(4)          7.789e-04
+   HCO3-           7.540e-04   7.075e-04    -3.123    -3.150    -0.028     24.61
    CO2             1.075e-05   1.076e-05    -4.968    -4.968     0.000     34.43
-   CaHCO3+         6.484e-06   6.088e-06    -5.188    -5.216    -0.027      9.69
-   CO3-2           6.342e-06   4.915e-06    -5.198    -5.308    -0.111     -3.82
+   CO3-2           6.329e-06   4.905e-06    -5.199    -5.309    -0.111     -3.82
    CaCO3           5.559e-06   5.563e-06    -5.255    -5.255     0.000    -14.60
-   NaHCO3          2.867e-07   2.872e-07    -6.543    -6.542     0.001     31.73
-   FeCO3           7.350e-10   7.356e-10    -9.134    -9.133     0.000     (0)  
-   FeHCO3+         4.717e-10   4.419e-10    -9.326    -9.355    -0.028     (0)  
+   CaHCO3+         1.962e-06   1.842e-06    -5.707    -5.735    -0.027    122.66
+   NaHCO3          2.864e-07   2.869e-07    -6.543    -6.542     0.001     31.73
+   FeCO3           7.348e-10   7.354e-10    -9.134    -9.133     0.000     (0)  
+   FeHCO3+         4.720e-10   4.422e-10    -9.326    -9.354    -0.028     (0)  
    (CO2)2          2.124e-12   2.125e-12   -11.673   -11.673     0.000     68.87
-Ca            9.268e-04
-   Ca+2            8.698e-04   6.738e-04    -3.061    -3.171    -0.111    -18.05
-   CaSO4           4.494e-05   4.498e-05    -4.347    -4.347     0.000      7.50
-   CaHCO3+         6.484e-06   6.088e-06    -5.188    -5.216    -0.027      9.69
+Ca            9.242e-04
+   Ca+2            8.716e-04   6.752e-04    -3.060    -3.171    -0.111    -18.05
+   CaSO4           4.502e-05   4.506e-05    -4.347    -4.346     0.000      7.50
    CaCO3           5.559e-06   5.563e-06    -5.255    -5.255     0.000    -14.60
-   CaOH+           1.766e-08   1.655e-08    -7.753    -7.781    -0.028     (0)  
-   CaHSO4+         2.132e-12   1.998e-12   -11.671   -11.699    -0.028     (0)  
+   CaHCO3+         1.962e-06   1.842e-06    -5.707    -5.735    -0.027    122.66
+   CaOH+           1.768e-08   1.656e-08    -7.753    -7.781    -0.028     (0)  
+   CaHSO4+         2.139e-12   2.003e-12   -11.670   -11.698    -0.028     (0)  
 Cl            5.000e-04
    Cl-             5.000e-04   4.682e-04    -3.301    -3.330    -0.029     18.10
-   FeCl+           4.305e-12   4.033e-12   -11.366   -11.394    -0.028     (0)  
-   HCl             1.086e-12   1.090e-12   -11.964   -11.963     0.002     (0)  
-   FeCl+2          5.641e-28   4.364e-28   -27.249   -27.360    -0.111     (0)  
-   FeCl2+          9.733e-31   9.128e-31   -30.012   -30.040    -0.028     (0)  
-   FeCl3           4.270e-35   4.274e-35   -34.370   -34.369     0.000     (0)  
-Fe(2)         9.968e-09
-   Fe+2            8.029e-09   6.240e-09    -8.095    -8.205    -0.110    -22.04
-   FeCO3           7.350e-10   7.356e-10    -9.134    -9.133     0.000     (0)  
-   FeHCO3+         4.717e-10   4.419e-10    -9.326    -9.355    -0.028     (0)  
-   FeSO4           4.161e-10   4.165e-10    -9.381    -9.380     0.000     18.97
-   FeOH+           3.113e-10   2.920e-10    -9.507    -9.535    -0.028     (0)  
-   FeCl+           4.305e-12   4.033e-12   -11.366   -11.394    -0.028     (0)  
-   Fe(OH)2         3.674e-13   3.677e-13   -12.435   -12.434     0.000     (0)  
-   Fe(OH)3-        2.156e-15   2.022e-15   -14.666   -14.694    -0.028     (0)  
-   FeHSO4+         1.975e-17   1.850e-17   -16.705   -16.733    -0.028     (0)  
-   Fe(HS)2         5.031e-18   5.035e-18   -17.298   -17.298     0.000     (0)  
-   Fe(HS)3-        5.569e-25   5.218e-25   -24.254   -24.283    -0.028     (0)  
+   FeCl+           4.312e-12   4.040e-12   -11.365   -11.394    -0.028     (0)  
+   HCl             1.087e-12   1.091e-12   -11.964   -11.962     0.002     (0)  
+   FeCl+2          5.659e-28   4.377e-28   -27.247   -27.359    -0.111     (0)  
+   FeCl2+          9.762e-31   9.155e-31   -30.010   -30.038    -0.028     (0)  
+   FeCl3           4.283e-35   4.287e-35   -34.368   -34.368     0.000     (0)  
+Fe(2)         9.984e-09
+   Fe+2            8.044e-09   6.251e-09    -8.095    -8.204    -0.110    -22.04
+   FeCO3           7.348e-10   7.354e-10    -9.134    -9.133     0.000     (0)  
+   FeHCO3+         4.720e-10   4.422e-10    -9.326    -9.354    -0.028     (0)  
+   FeSO4           4.168e-10   4.171e-10    -9.380    -9.380     0.000     18.97
+   FeOH+           3.116e-10   2.922e-10    -9.506    -9.534    -0.028     (0)  
+   FeCl+           4.312e-12   4.040e-12   -11.365   -11.394    -0.028     (0)  
+   Fe(OH)2         3.673e-13   3.676e-13   -12.435   -12.435     0.000     (0)  
+   Fe(OH)3-        2.153e-15   2.019e-15   -14.667   -14.695    -0.028     (0)  
+   FeHSO4+         1.980e-17   1.855e-17   -16.703   -16.732    -0.028     (0)  
+   Fe(HS)2         5.029e-18   5.033e-18   -17.299   -17.298     0.000     (0)  
+   Fe(HS)3-        5.560e-25   5.209e-25   -24.255   -24.283    -0.028     (0)  
 Fe(3)         3.302e-14
    Fe(OH)3         2.752e-14   2.754e-14   -13.560   -13.560     0.000     (0)  
-   Fe(OH)4-        3.961e-15   3.717e-15   -14.402   -14.430    -0.028     (0)  
-   Fe(OH)2+        1.540e-15   1.445e-15   -14.813   -14.840    -0.028     (0)  
-   FeOH+2          3.812e-20   2.949e-20   -19.419   -19.530    -0.111     (0)  
-   FeSO4+          1.354e-25   1.270e-25   -24.868   -24.896    -0.028     (0)  
-   Fe+3            5.290e-26   3.086e-26   -25.277   -25.511    -0.234     (0)  
-   Fe(SO4)2-       1.113e-27   1.043e-27   -26.953   -26.982    -0.028     (0)  
-   FeCl+2          5.641e-28   4.364e-28   -27.249   -27.360    -0.111     (0)  
-   FeCl2+          9.733e-31   9.128e-31   -30.012   -30.040    -0.028     (0)  
-   FeHSO4+2        2.984e-33   2.298e-33   -32.525   -32.639    -0.113     (0)  
-   FeCl3           4.270e-35   4.274e-35   -34.370   -34.369     0.000     (0)  
-   Fe2(OH)2+4      6.646e-38   2.340e-38   -37.177   -37.631    -0.453     (0)  
-   Fe3(OH)4+5      0.000e+00   0.000e+00   -49.443   -50.151    -0.708     (0)  
-H(0)          2.408e-11
-   H2              1.204e-11   1.205e-11   -10.919   -10.919     0.000     28.61
+   Fe(OH)4-        3.957e-15   3.713e-15   -14.403   -14.430    -0.028     (0)  
+   Fe(OH)2+        1.541e-15   1.446e-15   -14.812   -14.840    -0.028     (0)  
+   FeOH+2          3.819e-20   2.955e-20   -19.418   -19.530    -0.111     (0)  
+   FeSO4+          1.358e-25   1.274e-25   -24.867   -24.895    -0.028     (0)  
+   Fe+3            5.307e-26   3.096e-26   -25.275   -25.509    -0.234     (0)  
+   Fe(SO4)2-       1.116e-27   1.046e-27   -26.952   -26.981    -0.028     (0)  
+   FeCl+2          5.659e-28   4.377e-28   -27.247   -27.359    -0.111     (0)  
+   FeCl2+          9.762e-31   9.155e-31   -30.010   -30.038    -0.028     (0)  
+   FeHSO4+2        2.995e-33   2.307e-33   -32.524   -32.637    -0.113     (0)  
+   FeCl3           4.283e-35   4.287e-35   -34.368   -34.368     0.000     (0)  
+   Fe2(OH)2+4      6.674e-38   2.350e-38   -37.176   -37.629    -0.453     (0)  
+   Fe3(OH)4+5      0.000e+00   0.000e+00   -49.440   -50.149    -0.708     (0)  
+H(0)          2.407e-11
+   H2              1.204e-11   1.205e-11   -10.920   -10.919     0.000     28.61
 Na            5.000e-04
    Na+             4.967e-04   4.656e-04    -3.304    -3.332    -0.028     -1.44
-   NaSO4-          3.032e-06   2.845e-06    -5.518    -5.546    -0.028    -18.09
-   NaHCO3          2.867e-07   2.872e-07    -6.543    -6.542     0.001     31.73
-   NaOH            6.968e-20   6.974e-20   -19.157   -19.157     0.000     (0)  
+   NaSO4-          3.031e-06   2.845e-06    -5.518    -5.546    -0.028    -18.09
+   NaHCO3          2.864e-07   2.869e-07    -6.543    -6.542     0.001     31.73
+   NaOH            6.961e-20   6.967e-20   -19.157   -19.157     0.000     (0)  
 O(0)          0.000e+00
    O2              0.000e+00   0.000e+00   -70.542   -70.542     0.000     30.40
-S(-2)         1.073e-09
-   HS-             1.016e-09   9.516e-10    -8.993    -9.022    -0.029     20.63
-   H2S             5.618e-11   5.622e-11   -10.250   -10.250     0.000     36.27
-   S-2             2.199e-14   1.701e-14   -13.658   -13.769    -0.111     (0)  
-   Fe(HS)2         5.031e-18   5.035e-18   -17.298   -17.298     0.000     (0)  
-   (H2S)2          1.664e-22   1.666e-22   -21.779   -21.778     0.000     30.09
-   Fe(HS)3-        5.569e-25   5.218e-25   -24.254   -24.283    -0.028     (0)  
+S(-2)         1.071e-09
+   HS-             1.015e-09   9.505e-10    -8.993    -9.022    -0.029     20.63
+   H2S             5.617e-11   5.622e-11   -10.251   -10.250     0.000     36.27
+   S-2             2.194e-14   1.697e-14   -13.659   -13.770    -0.111     (0)  
+   Fe(HS)2         5.029e-18   5.033e-18   -17.299   -17.298     0.000     (0)  
+   (H2S)2          1.664e-22   1.665e-22   -21.779   -21.779     0.000     30.09
+   Fe(HS)3-        5.560e-25   5.209e-25   -24.255   -24.283    -0.028     (0)  
 S(6)          5.333e-04
-   SO4-2           4.854e-04   3.754e-04    -3.314    -3.426    -0.112     16.58
-   CaSO4           4.494e-05   4.498e-05    -4.347    -4.347     0.000      7.50
-   NaSO4-          3.032e-06   2.845e-06    -5.518    -5.546    -0.028    -18.09
-   FeSO4           4.161e-10   4.165e-10    -9.381    -9.380     0.000     18.97
-   HSO4-           2.632e-10   2.466e-10    -9.580    -9.608    -0.028     40.30
-   CaHSO4+         2.132e-12   1.998e-12   -11.671   -11.699    -0.028     (0)  
-   FeHSO4+         1.975e-17   1.850e-17   -16.705   -16.733    -0.028     (0)  
-   FeSO4+          1.354e-25   1.270e-25   -24.868   -24.896    -0.028     (0)  
-   Fe(SO4)2-       1.113e-27   1.043e-27   -26.953   -26.982    -0.028     (0)  
-   FeHSO4+2        2.984e-33   2.298e-33   -32.525   -32.639    -0.113     (0)  
+   SO4-2           4.853e-04   3.753e-04    -3.314    -3.426    -0.112     16.58
+   CaSO4           4.502e-05   4.506e-05    -4.347    -4.346     0.000      7.50
+   NaSO4-          3.031e-06   2.845e-06    -5.518    -5.546    -0.028    -18.09
+   FeSO4           4.168e-10   4.171e-10    -9.380    -9.380     0.000     18.97
+   HSO4-           2.635e-10   2.468e-10    -9.579    -9.608    -0.028     40.30
+   CaHSO4+         2.139e-12   2.003e-12   -11.670   -11.698    -0.028     (0)  
+   FeHSO4+         1.980e-17   1.855e-17   -16.703   -16.732    -0.028     (0)  
+   FeSO4+          1.358e-25   1.274e-25   -24.867   -24.895    -0.028     (0)  
+   Fe(SO4)2-       1.116e-27   1.046e-27   -26.952   -26.981    -0.028     (0)  
+   FeHSO4+2        2.995e-33   2.307e-33   -32.524   -32.637    -0.113     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
@@ -438,7 +438,7 @@ S(6)          5.333e-04
   CO2(g)           -3.50     -4.97   -1.47  CO2	 Pressure   0.0 atm, phi 1.000
   Fe(OH)3(a)       -5.89     -1.00    4.89  Fe(OH)3
   FeS(ppt)         -5.14     -9.06   -3.92  FeS
-  Goethite         -0.00     -1.00   -1.00  FeOOH
+  Goethite          0.00     -1.00   -1.00  FeOOH
   Gypsum           -2.01     -6.60   -4.58  CaSO4:2H2O
   H2(g)            -7.82    -10.92   -3.10  H2
   H2O(g)           -1.50     -0.00    1.50  H2O
@@ -449,7 +449,7 @@ S(6)          5.333e-04
   Melanterite      -9.42    -11.63   -2.21  FeSO4:7H2O
   Mirabilite       -8.85    -10.09   -1.24  Na2SO4:10H2O
   O2(g)           -67.65    -70.54   -2.89  O2
-  Pyrite            0.00    -18.48  -18.48  FeS2
+  Pyrite           -0.00    -18.48  -18.48  FeS2
   Siderite         -2.62    -13.51  -10.89  FeCO3
   Sulfur           -7.36     -2.48    4.88  S
   Thenardite       -9.79    -10.09   -0.30  Na2SO4
@@ -484,20 +484,20 @@ Reaction 1.
                                                       Moles in assemblage
 Phase               SI  log IAP  log K(T, P)   Initial       Final       Delta
 
-CO2(g)           -3.50    -4.97     -1.47    1.000e+01   1.000e+01   2.397e-03
-Calcite           0.00    -8.48     -8.48    1.000e+01   9.997e+00  -2.936e-03
-Goethite          0.00    -1.00     -1.00    1.000e+01   1.000e+01   1.333e-03
-Gypsum           -1.06    -5.64     -4.58    0.000e+00           0   0.000e+00
+CO2(g)           -3.50    -4.97     -1.47    1.000e+01   1.000e+01   2.401e-03
+Calcite           0.00    -8.48     -8.48    1.000e+01   9.997e+00  -2.932e-03
+Goethite         -0.00    -1.00     -1.00    1.000e+01   1.000e+01   1.333e-03
+Gypsum           -1.05    -5.64     -4.58    0.000e+00           0   0.000e+00
 Pyrite            0.00   -18.48    -18.48    1.000e+01   9.999e+00  -1.333e-03
 
 -----------------------------Solution composition------------------------------
 
 	Elements           Molality       Moles
 
-	C                 5.389e-04   5.389e-04
-	Ca                2.936e-03   2.936e-03
+	C                 5.312e-04   5.312e-04
+	Ca                2.932e-03   2.932e-03
 	Cl                2.500e-03   2.500e-03
-	Fe                2.153e-08   2.153e-08
+	Fe                2.155e-08   2.155e-08
 	Na                2.500e-03   2.500e-03
 	S                 2.667e-03   2.667e-03
 
@@ -512,102 +512,102 @@ Pyrite            0.00   -18.48    -18.48    1.000e+01   9.999e+00  -1.333e-03
                         Activity of water  =   1.000
                  Ionic strength (mol/kgw)  =   1.219e-02
                        Mass of water (kg)  =   1.000e+00
-                 Total alkalinity (eq/kg)  =   5.379e-04
-                       Total CO2 (mol/kg)  =   5.389e-04
+                 Total alkalinity (eq/kg)  =   5.303e-04
+                       Total CO2 (mol/kg)  =   5.312e-04
                          Temperature (°C)  =  25.00
                   Electrical balance (eq)  =  -1.217e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  25
+                               Iterations  =  26
                                   Total H  = 1.110111e+02
-                                  Total O  = 5.551756e+01
+                                  Total O  = 5.551754e+01
 
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
    Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
-   OH-             1.082e-06   9.640e-07    -5.966    -6.016    -0.050     -4.02
+   OH-             1.081e-06   9.635e-07    -5.966    -6.016    -0.050     -4.02
    H+              1.158e-08   1.050e-08    -7.936    -7.979    -0.042      0.00
    H2O             5.551e+01   9.998e-01     1.744    -0.000     0.000     18.07
-C(-4)         2.095e-13
-   CH4             2.095e-13   2.101e-13   -12.679   -12.678     0.001     35.46
-C(4)          5.389e-04
-   HCO3-           5.081e-04   4.558e-04    -3.294    -3.341    -0.047     24.66
+C(-4)         2.093e-13
+   CH4             2.093e-13   2.099e-13   -12.679   -12.678     0.001     35.46
+C(4)          5.312e-04
+   HCO3-           5.077e-04   4.556e-04    -3.294    -3.341    -0.047     24.66
    CO2             1.074e-05   1.076e-05    -4.969    -4.968     0.001     34.43
-   CaHCO3+         1.052e-05   9.457e-06    -4.978    -5.024    -0.046      9.73
    CaCO3           5.548e-06   5.563e-06    -5.256    -5.255     0.001    -14.60
-   CO3-2           3.142e-06   2.037e-06    -5.503    -5.691    -0.188     -3.63
-   NaHCO3          8.635e-07   8.683e-07    -6.064    -6.061     0.002     31.73
-   FeHCO3+         5.721e-10   5.113e-10    -9.243    -9.291    -0.049     (0)  
-   FeCO3           5.464e-10   5.479e-10    -9.263    -9.261     0.001     (0)  
+   CaHCO3+         3.182e-06   2.861e-06    -5.497    -5.543    -0.046    122.70
+   CO3-2           3.139e-06   2.034e-06    -5.503    -5.692    -0.188     -3.63
+   NaHCO3          8.629e-07   8.678e-07    -6.064    -6.062     0.002     31.73
+   FeHCO3+         5.724e-10   5.115e-10    -9.242    -9.291    -0.049     (0)  
+   FeCO3           5.463e-10   5.478e-10    -9.263    -9.261     0.001     (0)  
    (CO2)2          2.119e-12   2.125e-12   -11.674   -11.673     0.001     68.87
-Ca            2.936e-03
-   Ca+2            2.511e-03   1.626e-03    -2.600    -2.789    -0.189    -17.90
-   CaSO4           4.088e-04   4.100e-04    -3.388    -3.387     0.001      7.50
-   CaHCO3+         1.052e-05   9.457e-06    -4.978    -5.024    -0.046      9.73
+Ca            2.932e-03
+   Ca+2            2.514e-03   1.628e-03    -2.600    -2.788    -0.189    -17.90
+   CaSO4           4.092e-04   4.104e-04    -3.388    -3.387     0.001      7.50
    CaCO3           5.548e-06   5.563e-06    -5.256    -5.255     0.001    -14.60
-   CaOH+           2.876e-08   2.570e-08    -7.541    -7.590    -0.049     (0)  
-   CaHSO4+         3.165e-11   2.829e-11   -10.500   -10.548    -0.049     (0)  
+   CaHCO3+         3.182e-06   2.861e-06    -5.497    -5.543    -0.046    122.70
+   CaOH+           2.878e-08   2.572e-08    -7.541    -7.590    -0.049     (0)  
+   CaHSO4+         3.171e-11   2.833e-11   -10.499   -10.548    -0.049     (0)  
 Cl            2.500e-03
    Cl-             2.500e-03   2.230e-03    -2.602    -2.652    -0.050     18.15
-   FeCl+           3.864e-11   3.453e-11   -10.413   -10.462    -0.049     (0)  
-   HCl             7.970e-12   8.066e-12   -11.099   -11.093     0.005     (0)  
-   FeCl+2          1.209e-26   7.794e-27   -25.918   -26.108    -0.191     (0)  
-   FeCl2+          8.666e-29   7.765e-29   -28.062   -28.110    -0.048     (0)  
-   FeCl3           1.727e-32   1.732e-32   -31.763   -31.761     0.001     (0)  
-Fe(2)         2.153e-08
-   Fe+2            1.717e-08   1.122e-08    -7.765    -7.950    -0.185    -21.90
-   FeSO4           2.820e-09   2.828e-09    -8.550    -8.549     0.001     18.97
-   FeHCO3+         5.721e-10   5.113e-10    -9.243    -9.291    -0.049     (0)  
-   FeCO3           5.464e-10   5.479e-10    -9.263    -9.261     0.001     (0)  
-   FeOH+           3.770e-10   3.378e-10    -9.424    -9.471    -0.048     (0)  
-   FeCl+           3.864e-11   3.453e-11   -10.413   -10.462    -0.049     (0)  
-   Fe(OH)2         2.731e-13   2.739e-13   -12.564   -12.562     0.001     (0)  
-   Fe(OH)3-        1.082e-15   9.691e-16   -14.966   -15.014    -0.048     (0)  
-   FeHSO4+         2.183e-16   1.951e-16   -15.661   -15.710    -0.049     (0)  
-   Fe(HS)2         2.785e-18   2.793e-18   -17.555   -17.554     0.001     (0)  
-   Fe(HS)3-        1.799e-25   1.607e-25   -24.745   -24.794    -0.049     (0)  
+   FeCl+           3.868e-11   3.457e-11   -10.412   -10.461    -0.049     (0)  
+   HCl             7.975e-12   8.070e-12   -11.098   -11.093     0.005     (0)  
+   FeCl+2          1.211e-26   7.808e-27   -25.917   -26.107    -0.191     (0)  
+   FeCl2+          8.682e-29   7.779e-29   -28.061   -28.109    -0.048     (0)  
+   FeCl3           1.730e-32   1.735e-32   -31.762   -31.761     0.001     (0)  
+Fe(2)         2.155e-08
+   Fe+2            1.719e-08   1.123e-08    -7.765    -7.950    -0.185    -21.90
+   FeSO4           2.822e-09   2.830e-09    -8.549    -8.548     0.001     18.97
+   FeHCO3+         5.724e-10   5.115e-10    -9.242    -9.291    -0.049     (0)  
+   FeCO3           5.463e-10   5.478e-10    -9.263    -9.261     0.001     (0)  
+   FeOH+           3.772e-10   3.380e-10    -9.423    -9.471    -0.048     (0)  
+   FeCl+           3.868e-11   3.457e-11   -10.412   -10.461    -0.049     (0)  
+   Fe(OH)2         2.730e-13   2.738e-13   -12.564   -12.563     0.001     (0)  
+   Fe(OH)3-        1.081e-15   9.684e-16   -14.966   -15.014    -0.048     (0)  
+   FeHSO4+         2.186e-16   1.954e-16   -15.660   -15.709    -0.049     (0)  
+   Fe(HS)2         2.784e-18   2.792e-18   -17.555   -17.554     0.001     (0)  
+   Fe(HS)3-        1.797e-25   1.606e-25   -24.745   -24.794    -0.049     (0)  
 Fe(3)         3.263e-14
    Fe(OH)3         2.746e-14   2.754e-14   -13.561   -13.560     0.001     (0)  
-   Fe(OH)4-        2.666e-15   2.392e-15   -14.574   -14.621    -0.047     (0)  
-   Fe(OH)2+        2.501e-15   2.244e-15   -14.602   -14.649    -0.047     (0)  
-   FeOH+2          1.104e-19   7.116e-20   -18.957   -19.148    -0.191     (0)  
-   FeSO4+          2.007e-24   1.799e-24   -23.697   -23.745    -0.048     (0)  
-   Fe+3            2.789e-25   1.157e-25   -24.555   -24.937    -0.382     (0)  
-   Fe(SO4)2-       6.243e-26   5.579e-26   -25.205   -25.253    -0.049     (0)  
-   FeCl+2          1.209e-26   7.794e-27   -25.918   -26.108    -0.191     (0)  
-   FeCl2+          8.666e-29   7.765e-29   -28.062   -28.110    -0.048     (0)  
-   FeHSO4+2        7.929e-32   5.056e-32   -31.101   -31.296    -0.195     (0)  
-   FeCl3           1.727e-32   1.732e-32   -31.763   -31.761     0.001     (0)  
-   Fe2(OH)2+4      8.242e-37   1.363e-37   -36.084   -36.866    -0.782     (0)  
-   Fe3(OH)4+5      0.000e+00   0.000e+00   -47.973   -49.194    -1.221     (0)  
+   Fe(OH)4-        2.664e-15   2.391e-15   -14.574   -14.621    -0.047     (0)  
+   Fe(OH)2+        2.503e-15   2.246e-15   -14.602   -14.649    -0.047     (0)  
+   FeOH+2          1.105e-19   7.124e-20   -18.957   -19.147    -0.191     (0)  
+   FeSO4+          2.011e-24   1.802e-24   -23.697   -23.744    -0.048     (0)  
+   Fe+3            2.794e-25   1.159e-25   -24.554   -24.936    -0.382     (0)  
+   Fe(SO4)2-       6.252e-26   5.587e-26   -25.204   -25.253    -0.049     (0)  
+   FeCl+2          1.211e-26   7.808e-27   -25.917   -26.107    -0.191     (0)  
+   FeCl2+          8.682e-29   7.779e-29   -28.061   -28.109    -0.048     (0)  
+   FeHSO4+2        7.946e-32   5.067e-32   -31.100   -31.295    -0.195     (0)  
+   FeCl3           1.730e-32   1.735e-32   -31.762   -31.761     0.001     (0)  
+   Fe2(OH)2+4      8.262e-37   1.366e-37   -36.083   -36.865    -0.782     (0)  
+   Fe3(OH)4+5      0.000e+00   0.000e+00   -47.972   -49.193    -1.221     (0)  
 H(0)          1.333e-11
-   H2              6.665e-12   6.684e-12   -11.176   -11.175     0.001     28.61
+   H2              6.663e-12   6.682e-12   -11.176   -11.175     0.001     28.61
 Na            2.500e-03
    Na+             2.443e-03   2.187e-03    -2.612    -2.660    -0.048     -1.36
-   NaSO4-          5.624e-05   5.047e-05    -4.250    -4.297    -0.047    -14.46
-   NaHCO3          8.635e-07   8.683e-07    -6.064    -6.061     0.002     31.73
-   NaOH            2.103e-19   2.108e-19   -18.677   -18.676     0.001     (0)  
+   NaSO4-          5.622e-05   5.046e-05    -4.250    -4.297    -0.047    -14.46
+   NaHCO3          8.629e-07   8.678e-07    -6.064    -6.062     0.002     31.73
+   NaOH            2.101e-19   2.107e-19   -18.678   -18.676     0.001     (0)  
 O(0)          0.000e+00
    O2              0.000e+00   0.000e+00   -70.031   -70.030     0.001     30.40
-S(-2)         6.414e-10
-   HS-             5.930e-10   5.286e-10    -9.227    -9.277    -0.050     20.68
-   H2S             4.838e-11   4.851e-11   -10.315   -10.314     0.001     36.27
-   S-2             9.434e-15   6.082e-15   -14.025   -14.216    -0.191     (0)  
-   Fe(HS)2         2.785e-18   2.793e-18   -17.555   -17.554     0.001     (0)  
+S(-2)         6.410e-10
+   HS-             5.926e-10   5.282e-10    -9.227    -9.277    -0.050     20.68
+   H2S             4.837e-11   4.851e-11   -10.315   -10.314     0.001     36.27
+   S-2             9.422e-15   6.074e-15   -14.026   -14.217    -0.191     (0)  
+   Fe(HS)2         2.784e-18   2.792e-18   -17.555   -17.554     0.001     (0)  
    (H2S)2          1.237e-22   1.240e-22   -21.908   -21.907     0.001     30.09
-   Fe(HS)3-        1.799e-25   1.607e-25   -24.745   -24.794    -0.049     (0)  
+   Fe(HS)3-        1.797e-25   1.606e-25   -24.745   -24.794    -0.049     (0)  
 S(6)          2.667e-03
-   SO4-2           2.202e-03   1.418e-03    -2.657    -2.848    -0.191     18.23
-   CaSO4           4.088e-04   4.100e-04    -3.388    -3.387     0.001      7.50
-   NaSO4-          5.624e-05   5.047e-05    -4.250    -4.297    -0.047    -14.46
-   FeSO4           2.820e-09   2.828e-09    -8.550    -8.549     0.001     18.97
-   HSO4-           1.619e-09   1.447e-09    -8.791    -8.840    -0.049     40.35
-   CaHSO4+         3.165e-11   2.829e-11   -10.500   -10.548    -0.049     (0)  
-   FeHSO4+         2.183e-16   1.951e-16   -15.661   -15.710    -0.049     (0)  
-   FeSO4+          2.007e-24   1.799e-24   -23.697   -23.745    -0.048     (0)  
-   Fe(SO4)2-       6.243e-26   5.579e-26   -25.205   -25.253    -0.049     (0)  
-   FeHSO4+2        7.929e-32   5.056e-32   -31.101   -31.296    -0.195     (0)  
+   SO4-2           2.201e-03   1.417e-03    -2.657    -2.848    -0.191     18.23
+   CaSO4           4.092e-04   4.104e-04    -3.388    -3.387     0.001      7.50
+   NaSO4-          5.622e-05   5.046e-05    -4.250    -4.297    -0.047    -14.46
+   FeSO4           2.822e-09   2.830e-09    -8.549    -8.548     0.001     18.97
+   HSO4-           1.620e-09   1.447e-09    -8.791    -8.839    -0.049     40.35
+   CaHSO4+         3.171e-11   2.833e-11   -10.499   -10.548    -0.049     (0)  
+   FeHSO4+         2.186e-16   1.954e-16   -15.660   -15.709    -0.049     (0)  
+   FeSO4+          2.011e-24   1.802e-24   -23.697   -23.744    -0.048     (0)  
+   Fe(SO4)2-       6.252e-26   5.587e-26   -25.204   -25.253    -0.049     (0)  
+   FeHSO4+2        7.946e-32   5.067e-32   -31.100   -31.295    -0.195     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
@@ -620,9 +620,9 @@ S(6)          2.667e-03
   CO2(g)           -3.50     -4.97   -1.47  CO2	 Pressure   0.0 atm, phi 1.000
   Fe(OH)3(a)       -5.89     -1.00    4.89  Fe(OH)3
   FeS(ppt)         -5.33     -9.25   -3.92  FeS
-  Goethite          0.00     -1.00   -1.00  FeOOH
-  Gypsum           -1.06     -5.64   -4.58  CaSO4:2H2O
-  H2(g)            -8.07    -11.17   -3.10  H2
+  Goethite         -0.00     -1.00   -1.00  FeOOH
+  Gypsum           -1.05     -5.64   -4.58  CaSO4:2H2O
+  H2(g)            -8.07    -11.18   -3.10  H2
   H2O(g)           -1.50     -0.00    1.50  H2O
   H2S(g)           -9.32    -17.26   -7.94  H2S
   Halite           -6.88     -5.31    1.57  NaCl
@@ -666,9 +666,9 @@ Reaction 1.
                                                       Moles in assemblage
 Phase               SI  log IAP  log K(T, P)   Initial       Final       Delta
 
-CO2(g)           -3.50    -4.97     -1.47    1.000e+01   1.001e+01   5.107e-03
-Calcite           0.00    -8.48     -8.48    1.000e+01   9.994e+00  -5.557e-03
-Goethite          0.00    -1.00     -1.00    1.000e+01   1.000e+01   2.667e-03
+CO2(g)           -3.50    -4.97     -1.47    1.000e+01   1.001e+01   5.112e-03
+Calcite           0.00    -8.48     -8.48    1.000e+01   9.994e+00  -5.552e-03
+Goethite         -0.00    -1.00     -1.00    1.000e+01   1.000e+01   2.667e-03
 Gypsum           -0.64    -5.22     -4.58    0.000e+00           0   0.000e+00
 Pyrite           -0.00   -18.48    -18.48    1.000e+01   9.997e+00  -2.667e-03
 
@@ -676,10 +676,10 @@ Pyrite           -0.00   -18.48    -18.48    1.000e+01   9.997e+00  -2.667e-03
 
 	Elements           Molality       Moles
 
-	C                 4.499e-04   4.499e-04
-	Ca                5.557e-03   5.557e-03
+	C                 4.402e-04   4.402e-04
+	Ca                5.553e-03   5.552e-03
 	Cl                5.000e-03   5.000e-03
-	Fe                3.497e-08   3.497e-08
+	Fe                3.499e-08   3.499e-08
 	Na                5.000e-03   5.000e-03
 	S                 5.333e-03   5.333e-03
 
@@ -694,102 +694,102 @@ Pyrite           -0.00   -18.48    -18.48    1.000e+01   9.997e+00  -2.667e-03
                         Activity of water  =   1.000
                  Ionic strength (mol/kgw)  =   2.237e-02
                        Mass of water (kg)  =   1.000e+00
-                 Total alkalinity (eq/kg)  =   4.479e-04
-                       Total CO2 (mol/kg)  =   4.499e-04
+                 Total alkalinity (eq/kg)  =   4.382e-04
+                       Total CO2 (mol/kg)  =   4.402e-04
                          Temperature (°C)  =  25.00
                   Electrical balance (eq)  =  -1.217e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  27
+                               Iterations  =  25
                                   Total H  = 1.110098e+02
-                                  Total O  = 5.552734e+01
+                                  Total O  = 5.552732e+01
 
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
    Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
-   OH-             8.906e-07   7.666e-07    -6.050    -6.115    -0.065     -3.97
-   H+              1.491e-08   1.320e-08    -7.827    -7.879    -0.053      0.00
+   OH-             8.902e-07   7.663e-07    -6.051    -6.116    -0.065     -3.97
+   H+              1.491e-08   1.320e-08    -7.826    -7.879    -0.053      0.00
    H2O             5.551e+01   9.997e-01     1.744    -0.000     0.000     18.07
-C(-4)         7.563e-14
-   CH4             7.563e-14   7.602e-14   -13.121   -13.119     0.002     35.46
-C(4)          4.499e-04
-   HCO3-           4.165e-04   3.625e-04    -3.380    -3.441    -0.060     24.70
-   CaHCO3+         1.362e-05   1.189e-05    -4.866    -4.925    -0.059      9.76
+C(-4)         7.558e-14
+   CH4             7.558e-14   7.597e-14   -13.122   -13.119     0.002     35.46
+C(4)          4.402e-04
+   HCO3-           4.163e-04   3.623e-04    -3.381    -3.441    -0.060     24.70
    CO2             1.072e-05   1.076e-05    -4.970    -4.968     0.001     34.43
    CaCO3           5.535e-06   5.563e-06    -5.257    -5.255     0.002    -14.60
-   CO3-2           2.244e-06   1.288e-06    -5.649    -5.890    -0.241     -3.47
-   NaHCO3          1.306e-06   1.319e-06    -5.884    -5.880     0.004     31.73
-   FeHCO3+         6.545e-10   5.662e-10    -9.184    -9.247    -0.063     (0)  
-   FeCO3           4.801e-10   4.826e-10    -9.319    -9.316     0.002     (0)  
+   CaHCO3+         4.119e-06   3.596e-06    -5.385    -5.444    -0.059    122.72
+   CO3-2           2.242e-06   1.287e-06    -5.649    -5.890    -0.241     -3.47
+   NaHCO3          1.305e-06   1.319e-06    -5.884    -5.880     0.004     31.73
+   FeHCO3+         6.547e-10   5.664e-10    -9.184    -9.247    -0.063     (0)  
+   FeCO3           4.801e-10   4.825e-10    -9.319    -9.316     0.002     (0)  
    (CO2)2          2.114e-12   2.125e-12   -11.675   -11.673     0.002     68.87
-Ca            5.557e-03
-   Ca+2            4.481e-03   2.571e-03    -2.349    -2.590    -0.241    -17.79
-   CaSO4           1.057e-03   1.063e-03    -2.976    -2.974     0.002      7.50
-   CaHCO3+         1.362e-05   1.189e-05    -4.866    -4.925    -0.059      9.76
+Ca            5.553e-03
+   Ca+2            4.485e-03   2.573e-03    -2.348    -2.590    -0.241    -17.79
+   CaSO4           1.058e-03   1.064e-03    -2.975    -2.973     0.002      7.50
    CaCO3           5.535e-06   5.563e-06    -5.257    -5.255     0.002    -14.60
-   CaOH+           3.736e-08   3.232e-08    -7.428    -7.491    -0.063     (0)  
-   CaHSO4+         1.066e-10   9.220e-11    -9.972   -10.035    -0.063     (0)  
+   CaHCO3+         4.119e-06   3.596e-06    -5.385    -5.444    -0.059    122.72
+   CaOH+           3.737e-08   3.233e-08    -7.427    -7.490    -0.063     (0)  
+   CaHSO4+         1.067e-10   9.230e-11    -9.972   -10.035    -0.063     (0)  
 Cl            5.000e-03
    Cl-             5.000e-03   4.311e-03    -2.301    -2.365    -0.064     18.18
-   FeCl+           1.074e-10   9.295e-11    -9.969   -10.032    -0.063     (0)  
-   HCl             1.918e-11   1.960e-11   -10.717   -10.708     0.010     (0)  
-   FeCl+2          5.265e-26   2.995e-26   -25.279   -25.524    -0.245     (0)  
-   FeCl2+          6.642e-28   5.769e-28   -27.178   -27.239    -0.061     (0)  
-   FeCl3           2.474e-31   2.487e-31   -30.607   -30.604     0.002     (0)  
-Fe(2)         3.497e-08
-   Fe+2            2.687e-08   1.562e-08    -7.571    -7.806    -0.236    -21.80
-   FeSO4           6.423e-09   6.456e-09    -8.192    -8.190     0.002     18.97
-   FeHCO3+         6.545e-10   5.662e-10    -9.184    -9.247    -0.063     (0)  
-   FeCO3           4.801e-10   4.826e-10    -9.319    -9.316     0.002     (0)  
-   FeOH+           4.307e-10   3.741e-10    -9.366    -9.427    -0.061     (0)  
-   FeCl+           1.074e-10   9.295e-11    -9.969   -10.032    -0.063     (0)  
-   Fe(OH)2         2.399e-13   2.412e-13   -12.620   -12.618     0.002     (0)  
-   Fe(OH)3-        7.814e-16   6.787e-16   -15.107   -15.168    -0.061     (0)  
-   FeHSO4+         6.475e-16   5.601e-16   -15.189   -15.252    -0.063     (0)  
-   Fe(HS)2         2.155e-18   2.166e-18   -17.667   -17.664     0.002     (0)  
-   Fe(HS)3-        1.075e-25   9.303e-26   -24.968   -25.031    -0.063     (0)  
+   FeCl+           1.075e-10   9.302e-11    -9.968   -10.031    -0.063     (0)  
+   HCl             1.919e-11   1.961e-11   -10.717   -10.708     0.010     (0)  
+   FeCl+2          5.272e-26   2.999e-26   -25.278   -25.523    -0.245     (0)  
+   FeCl2+          6.651e-28   5.776e-28   -27.177   -27.238    -0.061     (0)  
+   FeCl3           2.478e-31   2.490e-31   -30.606   -30.604     0.002     (0)  
+Fe(2)         3.499e-08
+   Fe+2            2.689e-08   1.563e-08    -7.570    -7.806    -0.236    -21.80
+   FeSO4           6.427e-09   6.460e-09    -8.192    -8.190     0.002     18.97
+   FeHCO3+         6.547e-10   5.664e-10    -9.184    -9.247    -0.063     (0)  
+   FeCO3           4.801e-10   4.825e-10    -9.319    -9.316     0.002     (0)  
+   FeOH+           4.309e-10   3.742e-10    -9.366    -9.427    -0.061     (0)  
+   FeCl+           1.075e-10   9.302e-11    -9.968   -10.031    -0.063     (0)  
+   Fe(OH)2         2.399e-13   2.411e-13   -12.620   -12.618     0.002     (0)  
+   Fe(OH)3-        7.810e-16   6.783e-16   -15.107   -15.169    -0.061     (0)  
+   FeHSO4+         6.481e-16   5.607e-16   -15.188   -15.251    -0.063     (0)  
+   Fe(HS)2         2.154e-18   2.165e-18   -17.667   -17.664     0.002     (0)  
+   Fe(HS)3-        1.075e-25   9.297e-26   -24.969   -25.032    -0.063     (0)  
 Fe(3)         3.282e-14
    Fe(OH)3         2.739e-14   2.753e-14   -13.562   -13.560     0.002     (0)  
-   Fe(OH)2+        3.242e-15   2.822e-15   -14.489   -14.549    -0.060     (0)  
-   Fe(OH)4-        2.185e-15   1.902e-15   -14.661   -14.721    -0.060     (0)  
-   FeOH+2          1.978e-19   1.125e-19   -18.704   -18.949    -0.245     (0)  
-   FeSO4+          6.752e-24   5.864e-24   -23.171   -23.232    -0.061     (0)  
-   Fe+3            6.885e-25   2.301e-25   -24.162   -24.638    -0.476     (0)  
-   Fe(SO4)2-       3.447e-25   2.982e-25   -24.463   -24.525    -0.063     (0)  
-   FeCl+2          5.265e-26   2.995e-26   -25.279   -25.524    -0.245     (0)  
-   FeCl2+          6.642e-28   5.769e-28   -27.178   -27.239    -0.061     (0)  
-   FeHSO4+2        3.700e-31   2.072e-31   -30.432   -30.684    -0.252     (0)  
-   FeCl3           2.474e-31   2.487e-31   -30.607   -30.604     0.002     (0)  
-   Fe2(OH)2+4      3.462e-36   3.407e-37   -35.461   -36.468    -1.007     (0)  
-   Fe3(OH)4+5      0.000e+00   0.000e+00   -47.124   -48.697    -1.573     (0)  
+   Fe(OH)2+        3.243e-15   2.823e-15   -14.489   -14.549    -0.060     (0)  
+   Fe(OH)4-        2.184e-15   1.901e-15   -14.661   -14.721    -0.060     (0)  
+   FeOH+2          1.979e-19   1.126e-19   -18.703   -18.948    -0.245     (0)  
+   FeSO4+          6.759e-24   5.870e-24   -23.170   -23.231    -0.061     (0)  
+   Fe+3            6.894e-25   2.304e-25   -24.162   -24.638    -0.476     (0)  
+   Fe(SO4)2-       3.451e-25   2.985e-25   -24.462   -24.525    -0.063     (0)  
+   FeCl+2          5.272e-26   2.999e-26   -25.278   -25.523    -0.245     (0)  
+   FeCl2+          6.651e-28   5.776e-28   -27.177   -27.238    -0.061     (0)  
+   FeHSO4+2        3.706e-31   2.076e-31   -30.431   -30.683    -0.252     (0)  
+   FeCl3           2.478e-31   2.490e-31   -30.606   -30.604     0.002     (0)  
+   Fe2(OH)2+4      3.468e-36   3.413e-37   -35.460   -36.467    -1.007     (0)  
+   Fe3(OH)4+5      0.000e+00   0.000e+00   -47.123   -48.696    -1.573     (0)  
 H(0)          1.031e-11
-   H2              5.157e-12   5.184e-12   -11.288   -11.285     0.002     28.61
+   H2              5.156e-12   5.183e-12   -11.288   -11.285     0.002     28.61
 Na            5.000e-03
    Na+             4.817e-03   4.179e-03    -2.317    -2.379    -0.062     -1.31
    NaSO4-          1.816e-04   1.581e-04    -3.741    -3.801    -0.060    -12.22
-   NaHCO3          1.306e-06   1.319e-06    -5.884    -5.880     0.004     31.73
-   NaOH            3.187e-19   3.204e-19   -18.497   -18.494     0.002     (0)  
+   NaHCO3          1.305e-06   1.319e-06    -5.884    -5.880     0.004     31.73
+   NaOH            3.186e-19   3.202e-19   -18.497   -18.495     0.002     (0)  
 O(0)          0.000e+00
-   O2              0.000e+00   0.000e+00   -69.812   -69.810     0.002     30.40
-S(-2)         5.035e-10
-   HS-             4.582e-10   3.945e-10    -9.339    -9.404    -0.065     20.71
+   O2              0.000e+00   0.000e+00   -69.812   -69.809     0.002     30.40
+S(-2)         5.033e-10
+   HS-             4.580e-10   3.943e-10    -9.339    -9.404    -0.065     20.71
    H2S             4.528e-11   4.552e-11   -10.344   -10.342     0.002     36.27
-   S-2             6.345e-15   3.610e-15   -14.198   -14.443    -0.245     (0)  
-   Fe(HS)2         2.155e-18   2.166e-18   -17.667   -17.664     0.002     (0)  
+   S-2             6.339e-15   3.607e-15   -14.198   -14.443    -0.245     (0)  
+   Fe(HS)2         2.154e-18   2.165e-18   -17.667   -17.664     0.002     (0)  
    (H2S)2          1.086e-22   1.092e-22   -21.964   -21.962     0.002     30.09
-   Fe(HS)3-        1.075e-25   9.303e-26   -24.968   -25.031    -0.063     (0)  
+   Fe(HS)3-        1.075e-25   9.297e-26   -24.969   -25.032    -0.063     (0)  
 S(6)          5.333e-03
-   SO4-2           4.095e-03   2.325e-03    -2.388    -2.634    -0.246     19.46
-   CaSO4           1.057e-03   1.063e-03    -2.976    -2.974     0.002      7.50
+   SO4-2           4.094e-03   2.324e-03    -2.388    -2.634    -0.246     19.46
+   CaSO4           1.058e-03   1.064e-03    -2.975    -2.973     0.002      7.50
    NaSO4-          1.816e-04   1.581e-04    -3.741    -3.801    -0.060    -12.22
-   FeSO4           6.423e-09   6.456e-09    -8.192    -8.190     0.002     18.97
-   HSO4-           3.448e-09   2.983e-09    -8.462    -8.525    -0.063     40.39
-   CaHSO4+         1.066e-10   9.220e-11    -9.972   -10.035    -0.063     (0)  
-   FeHSO4+         6.475e-16   5.601e-16   -15.189   -15.252    -0.063     (0)  
-   FeSO4+          6.752e-24   5.864e-24   -23.171   -23.232    -0.061     (0)  
-   Fe(SO4)2-       3.447e-25   2.982e-25   -24.463   -24.525    -0.063     (0)  
-   FeHSO4+2        3.700e-31   2.072e-31   -30.432   -30.684    -0.252     (0)  
+   FeSO4           6.427e-09   6.460e-09    -8.192    -8.190     0.002     18.97
+   HSO4-           3.449e-09   2.984e-09    -8.462    -8.525    -0.063     40.39
+   CaHSO4+         1.067e-10   9.230e-11    -9.972   -10.035    -0.063     (0)  
+   FeHSO4+         6.481e-16   5.607e-16   -15.188   -15.251    -0.063     (0)  
+   FeSO4+          6.759e-24   5.870e-24   -23.170   -23.231    -0.061     (0)  
+   Fe(SO4)2-       3.451e-25   2.985e-25   -24.462   -24.525    -0.063     (0)  
+   FeHSO4+2        3.706e-31   2.076e-31   -30.431   -30.683    -0.252     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
@@ -802,7 +802,7 @@ S(6)          5.333e-03
   CO2(g)           -3.50     -4.97   -1.47  CO2	 Pressure   0.0 atm, phi 1.000
   Fe(OH)3(a)       -5.89     -1.00    4.89  Fe(OH)3
   FeS(ppt)         -5.42     -9.33   -3.92  FeS
-  Goethite          0.00     -1.00   -1.00  FeOOH
+  Goethite         -0.00     -1.00   -1.00  FeOOH
   Gypsum           -0.64     -5.22   -4.58  CaSO4:2H2O
   H2(g)            -8.18    -11.29   -3.10  H2
   H2O(g)           -1.50     -0.00    1.50  H2O
@@ -848,9 +848,9 @@ Reaction 1.
                                                       Moles in assemblage
 Phase               SI  log IAP  log K(T, P)   Initial       Final       Delta
 
-CO2(g)           -3.50    -4.97     -1.47    1.000e+01   1.002e+01   1.582e-02
+CO2(g)           -3.50    -4.97     -1.47    1.000e+01   1.002e+01   1.583e-02
 Calcite           0.00    -8.48     -8.48    1.000e+01   9.984e+00  -1.617e-02
-Goethite          0.00    -1.00     -1.00    1.000e+01   1.001e+01   8.000e-03
+Goethite         -0.00    -1.00     -1.00    1.000e+01   1.001e+01   8.000e-03
 Gypsum           -0.03    -4.61     -4.58    0.000e+00           0   0.000e+00
 Pyrite            0.00   -18.48    -18.48    1.000e+01   9.992e+00  -8.000e-03
 
@@ -858,10 +858,10 @@ Pyrite            0.00   -18.48    -18.48    1.000e+01   9.992e+00  -8.000e-03
 
 	Elements           Molality       Moles
 
-	C                 3.486e-04   3.486e-04
+	C                 3.341e-04   3.340e-04
 	Ca                1.617e-02   1.617e-02
 	Cl                1.500e-02   1.500e-02
-	Fe                8.225e-08   8.224e-08
+	Fe                8.228e-08   8.227e-08
 	Na                1.500e-02   1.500e-02
 	S                 1.600e-02   1.600e-02
 
@@ -876,102 +876,102 @@ Pyrite            0.00   -18.48    -18.48    1.000e+01   9.992e+00  -8.000e-03
                         Activity of water  =   0.999
                  Ionic strength (mol/kgw)  =   6.003e-02
                        Mass of water (kg)  =   9.999e-01
-                 Total alkalinity (eq/kg)  =   3.455e-04
-                       Total CO2 (mol/kg)  =   3.486e-04
+                 Total alkalinity (eq/kg)  =   3.310e-04
+                       Total CO2 (mol/kg)  =   3.341e-04
                          Temperature (°C)  =  25.00
-                  Electrical balance (eq)  =  -1.217e-09
+                  Electrical balance (eq)  =  -1.211e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  26
+                               Iterations  =  25
                                   Total H  = 1.110044e+02
-                                  Total O  = 5.556709e+01
+                                  Total O  = 5.556705e+01
 
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
    Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
-   OH-             6.669e-07   5.328e-07    -6.176    -6.273    -0.097     -3.84
-   H+              2.242e-08   1.898e-08    -7.649    -7.722    -0.072      0.00
+   OH-             6.668e-07   5.327e-07    -6.176    -6.274    -0.097     -3.84
+   H+              2.243e-08   1.898e-08    -7.649    -7.722    -0.072      0.00
    H2O             5.551e+01   9.990e-01     1.744    -0.000     0.000     18.07
-C(-4)         1.647e-14
-   CH4             1.647e-14   1.670e-14   -13.783   -13.777     0.006     35.46
-C(4)          3.486e-04
-   HCO3-           3.079e-04   2.519e-04    -3.512    -3.599    -0.087     24.82
-   CaHCO3+         2.076e-05   1.710e-05    -4.683    -4.767    -0.084      9.80
+C(-4)         1.646e-14
+   CH4             1.646e-14   1.669e-14   -13.784   -13.778     0.006     35.46
+C(4)          3.341e-04
+   HCO3-           3.078e-04   2.519e-04    -3.512    -3.599    -0.087     24.82
    CO2             1.066e-05   1.076e-05    -4.972    -4.968     0.004     34.43
+   CaHCO3+         6.277e-06   5.170e-06    -5.202    -5.286    -0.084    122.77
    CaCO3           5.487e-06   5.563e-06    -5.261    -5.255     0.006    -14.60
-   NaHCO3          2.425e-06   2.493e-06    -5.615    -5.603     0.012     31.73
-   CO3-2           1.389e-06   6.226e-07    -5.857    -6.206    -0.348     -3.08
-   FeHCO3+         8.313e-10   6.739e-10    -9.080    -9.171    -0.091     (0)  
+   NaHCO3          2.424e-06   2.492e-06    -5.615    -5.603     0.012     31.73
+   CO3-2           1.388e-06   6.223e-07    -5.858    -6.206    -0.348     -3.08
+   FeHCO3+         8.315e-10   6.740e-10    -9.080    -9.171    -0.091     (0)  
    FeCO3           3.940e-10   3.995e-10    -9.405    -9.399     0.006     (0)  
    (CO2)2          2.096e-12   2.125e-12   -11.679   -11.673     0.006     68.87
 Ca            1.617e-02
-   Ca+2            1.181e-02   5.319e-03    -1.928    -2.274    -0.347    -17.57
-   CaSO4           4.335e-03   4.396e-03    -2.363    -2.357     0.006      7.50
-   CaHCO3+         2.076e-05   1.710e-05    -4.683    -4.767    -0.084      9.80
+   Ca+2            1.182e-02   5.322e-03    -1.927    -2.274    -0.347    -17.57
+   CaSO4           4.337e-03   4.397e-03    -2.363    -2.357     0.006      7.50
+   CaHCO3+         6.277e-06   5.170e-06    -5.202    -5.286    -0.084    122.77
    CaCO3           5.487e-06   5.563e-06    -5.261    -5.255     0.006    -14.60
-   CaOH+           5.733e-08   4.647e-08    -7.242    -7.333    -0.091     (0)  
-   CaHSO4+         6.764e-10   5.483e-10    -9.170    -9.261    -0.091     (0)  
+   CaOH+           5.734e-08   4.648e-08    -7.242    -7.333    -0.091     (0)  
+   CaHSO4+         6.768e-10   5.486e-10    -9.170    -9.261    -0.091     (0)  
 Cl            1.500e-02
    Cl-             1.500e-02   1.203e-02    -1.824    -1.920    -0.096     18.27
-   FeCl+           5.482e-10   4.444e-10    -9.261    -9.352    -0.091     (0)  
-   HCl             7.418e-11   7.868e-11   -10.130   -10.104     0.026     (0)  
-   FeCl+2          5.655e-25   2.489e-25   -24.248   -24.604    -0.356     (0)  
-   FeCl2+          1.643e-26   1.338e-26   -25.784   -25.874    -0.089     (0)  
-   FeCl3           1.588e-29   1.610e-29   -28.799   -28.793     0.006     (0)  
-Fe(2)         8.225e-08
-   Fe+2            5.812e-08   2.675e-08    -7.236    -7.573    -0.337    -21.59
-   FeSO4           2.180e-08   2.210e-08    -7.662    -7.656     0.006     18.97
-   FeHCO3+         8.313e-10   6.739e-10    -9.080    -9.171    -0.091     (0)  
-   FeCl+           5.482e-10   4.444e-10    -9.261    -9.352    -0.091     (0)  
-   FeOH+           5.467e-10   4.453e-10    -9.262    -9.351    -0.089     (0)  
+   FeCl+           5.484e-10   4.446e-10    -9.261    -9.352    -0.091     (0)  
+   HCl             7.420e-11   7.870e-11   -10.130   -10.104     0.026     (0)  
+   FeCl+2          5.659e-25   2.491e-25   -24.247   -24.604    -0.356     (0)  
+   FeCl2+          1.644e-26   1.339e-26   -25.784   -25.873    -0.089     (0)  
+   FeCl3           1.589e-29   1.611e-29   -28.799   -28.793     0.006     (0)  
+Fe(2)         8.228e-08
+   Fe+2            5.815e-08   2.676e-08    -7.235    -7.573    -0.337    -21.59
+   FeSO4           2.181e-08   2.211e-08    -7.661    -7.655     0.006     18.97
+   FeHCO3+         8.315e-10   6.740e-10    -9.080    -9.171    -0.091     (0)  
+   FeCl+           5.484e-10   4.446e-10    -9.261    -9.352    -0.091     (0)  
+   FeOH+           5.468e-10   4.454e-10    -9.262    -9.351    -0.089     (0)  
    FeCO3           3.940e-10   3.995e-10    -9.405    -9.399     0.006     (0)  
    Fe(OH)2         1.968e-13   1.995e-13   -12.706   -12.700     0.006     (0)  
-   FeHSO4+         3.402e-15   2.757e-15   -14.468   -14.559    -0.091     (0)  
-   Fe(OH)3-        4.791e-16   3.902e-16   -15.320   -15.409    -0.089     (0)  
+   FeHSO4+         3.403e-15   2.759e-15   -14.468   -14.559    -0.091     (0)  
+   Fe(OH)3-        4.789e-16   3.901e-16   -15.320   -15.409    -0.089     (0)  
    Fe(HS)2         1.462e-18   1.482e-18   -17.835   -17.829     0.006     (0)  
-   Fe(HS)3-        4.965e-26   4.025e-26   -25.304   -25.395    -0.091     (0)  
+   Fe(HS)3-        4.963e-26   4.023e-26   -25.304   -25.395    -0.091     (0)  
 Fe(3)         3.371e-14
    Fe(OH)3         2.714e-14   2.752e-14   -13.566   -13.560     0.006     (0)  
-   Fe(OH)2+        4.958e-15   4.057e-15   -14.305   -14.392    -0.087     (0)  
+   Fe(OH)2+        4.960e-15   4.058e-15   -14.305   -14.392    -0.087     (0)  
    Fe(OH)4-        1.614e-15   1.321e-15   -14.792   -14.879    -0.087     (0)  
-   FeOH+2          5.288e-19   2.328e-19   -18.277   -18.633    -0.356     (0)  
-   FeSO4+          4.284e-23   3.489e-23   -22.368   -22.457    -0.089     (0)  
-   Fe(SO4)2-       4.377e-24   3.548e-24   -23.359   -23.450    -0.091     (0)  
-   Fe+3            3.075e-24   6.848e-25   -23.512   -24.164    -0.652     (0)  
-   FeCl+2          5.655e-25   2.489e-25   -24.248   -24.604    -0.356     (0)  
-   FeCl2+          1.643e-26   1.338e-26   -25.784   -25.874    -0.089     (0)  
-   FeCl3           1.588e-29   1.610e-29   -28.799   -28.793     0.006     (0)  
-   FeHSO4+2        4.107e-30   1.773e-30   -29.386   -29.751    -0.365     (0)  
-   Fe2(OH)2+4      4.195e-35   1.458e-36   -34.377   -35.836    -1.459     (0)  
-   Fe3(OH)4+5      0.000e+00   0.000e+00   -45.628   -47.908    -2.280     (0)  
-H(0)          6.998e-12
-   H2              3.499e-12   3.548e-12   -11.456   -11.450     0.006     28.61
+   FeOH+2          5.291e-19   2.329e-19   -18.276   -18.633    -0.356     (0)  
+   FeSO4+          4.287e-23   3.492e-23   -22.368   -22.457    -0.089     (0)  
+   Fe(SO4)2-       4.378e-24   3.549e-24   -23.359   -23.450    -0.091     (0)  
+   Fe+3            3.077e-24   6.853e-25   -23.512   -24.164    -0.652     (0)  
+   FeCl+2          5.659e-25   2.491e-25   -24.247   -24.604    -0.356     (0)  
+   FeCl2+          1.644e-26   1.339e-26   -25.784   -25.873    -0.089     (0)  
+   FeCl3           1.589e-29   1.611e-29   -28.799   -28.793     0.006     (0)  
+   FeHSO4+2        4.110e-30   1.775e-30   -29.386   -29.751    -0.365     (0)  
+   Fe2(OH)2+4      4.199e-35   1.460e-36   -34.377   -35.836    -1.459     (0)  
+   Fe3(OH)4+5      0.000e+00   0.000e+00   -45.628   -47.907    -2.280     (0)  
+H(0)          6.997e-12
+   H2              3.499e-12   3.547e-12   -11.456   -11.450     0.006     28.61
 Na            1.500e-02
    Na+             1.395e-02   1.136e-02    -1.855    -1.945    -0.089     -1.18
-   NaSO4-          1.049e-03   8.594e-04    -2.979    -3.066    -0.087     -7.84
-   NaHCO3          2.425e-06   2.493e-06    -5.615    -5.603     0.012     31.73
-   NaOH            5.970e-19   6.053e-19   -18.224   -18.218     0.006     (0)  
+   NaSO4-          1.049e-03   8.593e-04    -2.979    -3.066    -0.087     -7.84
+   NaHCO3          2.424e-06   2.492e-06    -5.615    -5.603     0.012     31.73
+   NaOH            5.969e-19   6.052e-19   -18.224   -18.218     0.006     (0)  
 O(0)          0.000e+00
    O2              0.000e+00   0.000e+00   -69.487   -69.481     0.006     30.40
-S(-2)         3.529e-10
-   HS-             3.121e-10   2.494e-10    -9.506    -9.603    -0.097     20.80
-   H2S             4.081e-11   4.138e-11   -10.389   -10.383     0.006     36.27
-   S-2             3.606e-15   1.587e-15   -14.443   -14.799    -0.356     (0)  
+S(-2)         3.528e-10
+   HS-             3.120e-10   2.493e-10    -9.506    -9.603    -0.097     20.80
+   H2S             4.081e-11   4.137e-11   -10.389   -10.383     0.006     36.27
+   S-2             3.604e-15   1.586e-15   -14.443   -14.800    -0.356     (0)  
    Fe(HS)2         1.462e-18   1.482e-18   -17.835   -17.829     0.006     (0)  
-   (H2S)2          8.897e-23   9.021e-23   -22.051   -22.045     0.006     30.09
-   Fe(HS)3-        4.965e-26   4.025e-26   -25.304   -25.395    -0.091     (0)  
+   (H2S)2          8.897e-23   9.020e-23   -22.051   -22.045     0.006     30.09
+   Fe(HS)3-        4.963e-26   4.023e-26   -25.304   -25.395    -0.091     (0)  
 S(6)          1.600e-02
    SO4-2           1.062e-02   4.647e-03    -1.974    -2.333    -0.359     22.36
-   CaSO4           4.335e-03   4.396e-03    -2.363    -2.357     0.006      7.50
-   NaSO4-          1.049e-03   8.594e-04    -2.979    -3.066    -0.087     -7.84
-   FeSO4           2.180e-08   2.210e-08    -7.662    -7.656     0.006     18.97
-   HSO4-           1.058e-08   8.574e-09    -7.976    -8.067    -0.091     40.47
-   CaHSO4+         6.764e-10   5.483e-10    -9.170    -9.261    -0.091     (0)  
-   FeHSO4+         3.402e-15   2.757e-15   -14.468   -14.559    -0.091     (0)  
-   FeSO4+          4.284e-23   3.489e-23   -22.368   -22.457    -0.089     (0)  
-   Fe(SO4)2-       4.377e-24   3.548e-24   -23.359   -23.450    -0.091     (0)  
-   FeHSO4+2        4.107e-30   1.773e-30   -29.386   -29.751    -0.365     (0)  
+   CaSO4           4.337e-03   4.397e-03    -2.363    -2.357     0.006      7.50
+   NaSO4-          1.049e-03   8.593e-04    -2.979    -3.066    -0.087     -7.84
+   FeSO4           2.181e-08   2.211e-08    -7.661    -7.655     0.006     18.97
+   HSO4-           1.058e-08   8.575e-09    -7.976    -8.067    -0.091     40.47
+   CaHSO4+         6.768e-10   5.486e-10    -9.170    -9.261    -0.091     (0)  
+   FeHSO4+         3.403e-15   2.759e-15   -14.468   -14.559    -0.091     (0)  
+   FeSO4+          4.287e-23   3.492e-23   -22.368   -22.457    -0.089     (0)  
+   Fe(SO4)2-       4.378e-24   3.549e-24   -23.359   -23.450    -0.091     (0)  
+   FeHSO4+2        4.110e-30   1.775e-30   -29.386   -29.751    -0.365     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
@@ -984,7 +984,7 @@ S(6)          1.600e-02
   CO2(g)           -3.50     -4.97   -1.47  CO2	 Pressure   0.0 atm, phi 1.000
   Fe(OH)3(a)       -5.89     -1.00    4.89  Fe(OH)3
   FeS(ppt)         -5.54     -9.45   -3.92  FeS
-  Goethite          0.00     -1.00   -1.00  FeOOH
+  Goethite         -0.00     -1.00   -1.00  FeOOH
   Gypsum           -0.03     -4.61   -4.58  CaSO4:2H2O
   H2(g)            -8.35    -11.45   -3.10  H2
   H2O(g)           -1.50     -0.00    1.50  H2O
@@ -1030,130 +1030,130 @@ Reaction 1.
                                                       Moles in assemblage
 Phase               SI  log IAP  log K(T, P)   Initial       Final       Delta
 
-CO2(g)           -3.50    -4.97     -1.47    1.000e+01   1.003e+01   2.649e-02
-Calcite           0.00    -8.48     -8.48    1.000e+01   9.973e+00  -2.684e-02
+CO2(g)           -3.50    -4.97     -1.47    1.000e+01   1.003e+01   2.650e-02
+Calcite           0.00    -8.48     -8.48    1.000e+01   9.973e+00  -2.683e-02
 Goethite         -0.00    -1.00     -1.00    1.000e+01   1.001e+01   1.333e-02
-Gypsum            0.00    -4.58     -4.58    0.000e+00   8.971e-03   8.971e-03
-Pyrite            0.00   -18.48    -18.48    1.000e+01   9.987e+00  -1.333e-02
+Gypsum            0.00    -4.58     -4.58    0.000e+00   8.976e-03   8.976e-03
+Pyrite           -0.00   -18.48    -18.48    1.000e+01   9.987e+00  -1.333e-02
 
 -----------------------------Solution composition------------------------------
 
 	Elements           Molality       Moles
 
-	C                 3.468e-04   3.467e-04
-	Ca                1.787e-02   1.787e-02
+	C                 3.317e-04   3.315e-04
+	Ca                1.786e-02   1.786e-02
 	Cl                2.501e-02   2.500e-02
-	Fe                9.031e-08   9.027e-08
+	Fe                9.033e-08   9.029e-08
 	Na                2.501e-02   2.500e-02
-	S                 1.770e-02   1.770e-02
+	S                 1.770e-02   1.769e-02
 
 ----------------------------Description of solution----------------------------
 
                                        pH  =   7.709      Charge balance
                                        pe  =  -3.556      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  25°C)  = 5636
+      Specific Conductance (µS/cm,  25°C)  = 5635
                           Density (g/cm³)  =   1.00044
                                Volume (L)  =   1.00301
                         Viscosity (mPa s)  =   0.90053
                         Activity of water  =   0.999
-                 Ionic strength (mol/kgw)  =   7.443e-02
+                 Ionic strength (mol/kgw)  =   7.442e-02
                        Mass of water (kg)  =   9.996e-01
-                 Total alkalinity (eq/kg)  =   3.437e-04
-                       Total CO2 (mol/kg)  =   3.468e-04
+                 Total alkalinity (eq/kg)  =   3.286e-04
+                       Total CO2 (mol/kg)  =   3.317e-04
                          Temperature (°C)  =  25.00
-                  Electrical balance (eq)  =  -1.188e-09
+                  Electrical balance (eq)  =  -1.182e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
                                Iterations  =  25
                                   Total H  = 1.109632e+02
-                                  Total O  = 5.555325e+01
+                                  Total O  = 5.555319e+01
 
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
    Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
-   OH-             6.608e-07   5.178e-07    -6.180    -6.286    -0.106     -3.80
+   OH-             6.607e-07   5.177e-07    -6.180    -6.286    -0.106     -3.80
    H+              2.331e-08   1.952e-08    -7.632    -7.709    -0.077      0.00
    H2O             5.551e+01   9.986e-01     1.744    -0.001     0.000     18.07
 C(-4)         1.539e-14
    CH4             1.539e-14   1.566e-14   -13.813   -13.805     0.007     35.46
-C(4)          3.468e-04
+C(4)          3.317e-04
    HCO3-           3.038e-04   2.448e-04    -3.517    -3.611    -0.094     24.86
-   CaHCO3+         2.166e-05   1.759e-05    -4.664    -4.755    -0.090      9.82
    CO2             1.064e-05   1.076e-05    -4.973    -4.968     0.005     34.43
+   CaHCO3+         6.550e-06   5.318e-06    -5.184    -5.274    -0.090    122.78
    CaCO3           5.469e-06   5.563e-06    -5.262    -5.255     0.007    -14.60
    NaHCO3          3.843e-06   3.977e-06    -5.415    -5.400     0.015     31.73
-   CO3-2           1.395e-06   5.881e-07    -5.855    -6.231    -0.375     -2.97
-   FeHCO3+         8.619e-10   6.879e-10    -9.065    -9.162    -0.098     (0)  
+   CO3-2           1.394e-06   5.880e-07    -5.856    -6.231    -0.375     -2.97
+   FeHCO3+         8.620e-10   6.880e-10    -9.064    -9.162    -0.098     (0)  
    FeCO3           3.897e-10   3.964e-10    -9.409    -9.402     0.007     (0)  
    (CO2)2          2.089e-12   2.125e-12   -11.680   -11.673     0.007     68.87
-Ca            1.787e-02
-   Ca+2            1.326e-02   5.631e-03    -1.877    -2.249    -0.372    -17.52
+Ca            1.786e-02
+   Ca+2            1.327e-02   5.632e-03    -1.877    -2.249    -0.372    -17.52
    CaSO4           4.585e-03   4.664e-03    -2.339    -2.331     0.007      7.50
-   CaHCO3+         2.166e-05   1.759e-05    -4.664    -4.755    -0.090      9.82
+   CaHCO3+         6.550e-06   5.318e-06    -5.184    -5.274    -0.090    122.78
    CaCO3           5.469e-06   5.563e-06    -5.262    -5.255     0.007    -14.60
-   CaOH+           5.989e-08   4.780e-08    -7.223    -7.321    -0.098     (0)  
-   CaHSO4+         7.499e-10   5.985e-10    -9.125    -9.223    -0.098     (0)  
+   CaOH+           5.990e-08   4.781e-08    -7.223    -7.320    -0.098     (0)  
+   CaHSO4+         7.500e-10   5.986e-10    -9.125    -9.223    -0.098     (0)  
 Cl            2.501e-02
    Cl-             2.501e-02   1.970e-02    -1.602    -1.706    -0.104     18.30
-   FeCl+           9.572e-10   7.640e-10    -9.019    -9.117    -0.098     (0)  
-   HCl             1.231e-10   1.325e-10    -9.910    -9.878     0.032     (0)  
-   FeCl+2          1.075e-24   4.438e-25   -23.968   -24.353    -0.384     (0)  
-   FeCl2+          4.871e-26   3.905e-26   -25.312   -25.408    -0.096     (0)  
-   FeCl3           7.560e-29   7.691e-29   -28.121   -28.114     0.007     (0)  
-Fe(2)         9.031e-08
-   Fe+2            6.466e-08   2.810e-08    -7.189    -7.551    -0.362    -21.54
+   FeCl+           9.575e-10   7.642e-10    -9.019    -9.117    -0.098     (0)  
+   HCl             1.232e-10   1.325e-10    -9.910    -9.878     0.032     (0)  
+   FeCl+2          1.076e-24   4.440e-25   -23.968   -24.353    -0.384     (0)  
+   FeCl2+          4.874e-26   3.906e-26   -25.312   -25.408    -0.096     (0)  
+   FeCl3           7.564e-29   7.694e-29   -28.121   -28.114     0.007     (0)  
+Fe(2)         9.033e-08
+   Fe+2            6.467e-08   2.811e-08    -7.189    -7.551    -0.362    -21.54
    FeSO4           2.288e-08   2.328e-08    -7.641    -7.633     0.007     18.97
-   FeCl+           9.572e-10   7.640e-10    -9.019    -9.117    -0.098     (0)  
-   FeHCO3+         8.619e-10   6.879e-10    -9.065    -9.162    -0.098     (0)  
-   FeOH+           5.671e-10   4.545e-10    -9.246    -9.342    -0.096     (0)  
+   FeCl+           9.575e-10   7.642e-10    -9.019    -9.117    -0.098     (0)  
+   FeHCO3+         8.620e-10   6.880e-10    -9.064    -9.162    -0.098     (0)  
+   FeOH+           5.671e-10   4.546e-10    -9.246    -9.342    -0.096     (0)  
    FeCO3           3.897e-10   3.964e-10    -9.409    -9.402     0.007     (0)  
    Fe(OH)2         1.945e-13   1.979e-13   -12.711   -12.704     0.007     (0)  
-   FeHSO4+         3.742e-15   2.987e-15   -14.427   -14.525    -0.098     (0)  
-   Fe(OH)3-        4.693e-16   3.761e-16   -15.329   -15.425    -0.096     (0)  
+   FeHSO4+         3.743e-15   2.987e-15   -14.427   -14.525    -0.098     (0)  
+   Fe(OH)3-        4.692e-16   3.761e-16   -15.329   -15.425    -0.096     (0)  
    Fe(HS)2         1.434e-18   1.458e-18   -17.844   -17.836     0.007     (0)  
-   Fe(HS)3-        4.802e-26   3.832e-26   -25.319   -25.417    -0.098     (0)  
+   Fe(HS)3-        4.801e-26   3.832e-26   -25.319   -25.417    -0.098     (0)  
 Fe(3)         3.381e-14
    Fe(OH)3         2.704e-14   2.751e-14   -13.568   -13.561     0.007     (0)  
    Fe(OH)2+        5.180e-15   4.174e-15   -14.286   -14.379    -0.094     (0)  
    Fe(OH)4-        1.592e-15   1.283e-15   -14.798   -14.892    -0.094     (0)  
-   FeOH+2          5.970e-19   2.464e-19   -18.224   -18.608    -0.384     (0)  
-   FeSO4+          4.754e-23   3.811e-23   -22.323   -22.419    -0.096     (0)  
-   Fe(SO4)2-       4.866e-24   3.884e-24   -23.313   -23.411    -0.098     (0)  
-   Fe+3            3.681e-24   7.460e-25   -23.434   -24.127    -0.693     (0)  
-   FeCl+2          1.075e-24   4.438e-25   -23.968   -24.353    -0.384     (0)  
-   FeCl2+          4.871e-26   3.905e-26   -25.312   -25.408    -0.096     (0)  
-   FeCl3           7.560e-29   7.691e-29   -28.121   -28.114     0.007     (0)  
-   FeHSO4+2        4.909e-30   1.992e-30   -29.309   -29.701    -0.392     (0)  
-   Fe2(OH)2+4      6.028e-35   1.634e-36   -34.220   -35.787    -1.567     (0)  
+   FeOH+2          5.972e-19   2.465e-19   -18.224   -18.608    -0.384     (0)  
+   FeSO4+          4.755e-23   3.811e-23   -22.323   -22.419    -0.096     (0)  
+   Fe(SO4)2-       4.865e-24   3.883e-24   -23.313   -23.411    -0.098     (0)  
+   Fe+3            3.682e-24   7.463e-25   -23.434   -24.127    -0.693     (0)  
+   FeCl+2          1.076e-24   4.440e-25   -23.968   -24.353    -0.384     (0)  
+   FeCl2+          4.874e-26   3.906e-26   -25.312   -25.408    -0.096     (0)  
+   FeCl3           7.564e-29   7.694e-29   -28.121   -28.114     0.007     (0)  
+   FeHSO4+2        4.910e-30   1.993e-30   -29.309   -29.701    -0.392     (0)  
+   Fe2(OH)2+4      6.031e-35   1.635e-36   -34.220   -35.786    -1.567     (0)  
    Fe3(OH)4+5      0.000e+00   0.000e+00   -45.398   -47.846    -2.448     (0)  
 H(0)          6.862e-12
    H2              3.431e-12   3.490e-12   -11.465   -11.457     0.007     28.61
 Na            2.501e-02
    Na+             2.325e-02   1.865e-02    -1.633    -1.729    -0.096     -1.15
-   NaSO4-          1.753e-03   1.414e-03    -2.756    -2.849    -0.093     -6.75
+   NaSO4-          1.753e-03   1.414e-03    -2.756    -2.850    -0.093     -6.75
    NaHCO3          3.843e-06   3.977e-06    -5.415    -5.400     0.015     31.73
-   NaOH            9.493e-19   9.657e-19   -18.023   -18.015     0.007     (0)  
+   NaOH            9.492e-19   9.656e-19   -18.023   -18.015     0.007     (0)  
 O(0)          0.000e+00
    O2              0.000e+00   0.000e+00   -69.474   -69.467     0.007     30.40
-S(-2)         3.485e-10
-   HS-             3.080e-10   2.413e-10    -9.511    -9.617    -0.106     20.83
+S(-2)         3.484e-10
+   HS-             3.079e-10   2.413e-10    -9.512    -9.617    -0.106     20.83
    H2S             4.049e-11   4.119e-11   -10.393   -10.385     0.007     36.27
-   S-2             3.618e-15   1.493e-15   -14.442   -14.826    -0.384     (0)  
+   S-2             3.617e-15   1.493e-15   -14.442   -14.826    -0.384     (0)  
    Fe(HS)2         1.434e-18   1.458e-18   -17.844   -17.836     0.007     (0)  
    (H2S)2          8.789e-23   8.941e-23   -22.056   -22.049     0.007     30.09
-   Fe(HS)3-        4.802e-26   3.832e-26   -25.319   -25.417    -0.098     (0)  
+   Fe(HS)3-        4.801e-26   3.832e-26   -25.319   -25.417    -0.098     (0)  
 S(6)          1.770e-02
-   SO4-2           1.136e-02   4.658e-03    -1.944    -2.332    -0.387     23.18
+   SO4-2           1.136e-02   4.657e-03    -1.945    -2.332    -0.387     23.18
    CaSO4           4.585e-03   4.664e-03    -2.339    -2.331     0.007      7.50
-   NaSO4-          1.753e-03   1.414e-03    -2.756    -2.849    -0.093     -6.75
+   NaSO4-          1.753e-03   1.414e-03    -2.756    -2.850    -0.093     -6.75
    FeSO4           2.288e-08   2.328e-08    -7.641    -7.633     0.007     18.97
-   HSO4-           1.108e-08   8.842e-09    -7.956    -8.053    -0.098     40.50
-   CaHSO4+         7.499e-10   5.985e-10    -9.125    -9.223    -0.098     (0)  
-   FeHSO4+         3.742e-15   2.987e-15   -14.427   -14.525    -0.098     (0)  
-   FeSO4+          4.754e-23   3.811e-23   -22.323   -22.419    -0.096     (0)  
-   Fe(SO4)2-       4.866e-24   3.884e-24   -23.313   -23.411    -0.098     (0)  
-   FeHSO4+2        4.909e-30   1.992e-30   -29.309   -29.701    -0.392     (0)  
+   HSO4-           1.108e-08   8.840e-09    -7.956    -8.054    -0.098     40.50
+   CaHSO4+         7.500e-10   5.986e-10    -9.125    -9.223    -0.098     (0)  
+   FeHSO4+         3.743e-15   2.987e-15   -14.427   -14.525    -0.098     (0)  
+   FeSO4+          4.755e-23   3.811e-23   -22.323   -22.419    -0.096     (0)  
+   Fe(SO4)2-       4.865e-24   3.883e-24   -23.313   -23.411    -0.098     (0)  
+   FeHSO4+2        4.910e-30   1.993e-30   -29.309   -29.701    -0.392     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
@@ -1177,7 +1177,7 @@ S(6)          1.770e-02
   Melanterite      -7.68     -9.89   -2.21  FeSO4:7H2O
   Mirabilite       -4.56     -5.80   -1.24  Na2SO4:10H2O
   O2(g)           -66.57    -69.47   -2.89  O2
-  Pyrite            0.00    -18.48  -18.48  FeS2
+  Pyrite           -0.00    -18.48  -18.48  FeS2
   Siderite         -2.89    -13.78  -10.89  FeCO3
   Sulfur           -6.96     -2.08    4.88  S
   Thenardite       -5.49     -5.79   -0.30  Na2SO4
diff --git a/ex5.sel b/ex5.sel
index da7da55d..f577caf6 100644
--- a/ex5.sel
+++ b/ex5.sel
@@ -1,8 +1,8 @@
          sim	       state	        soln	      dist_x	        time	        step	          pH	          pe	          Cl	      pyrite	    d_pyrite	    goethite	  d_goethite	     calcite	   d_calcite	      CO2(g)	    d_CO2(g)	      gypsum	    d_gypsum	   si_Gypsum	
            1	      i_soln	           1	         -99	         -99	         -99	           7	           4	  0.0000e+00	  0.0000e+00	  0.0000e+00	  0.0000e+00	  0.0000e+00	  0.0000e+00	  0.0000e+00	  0.0000e+00	  0.0000e+00	  0.0000e+00	  0.0000e+00	   -999.9990	
-           1	       react	           1	         -99	           0	           1	     8.27917	    -4.94281	  0.0000e+00	  1.0000e+01	 -3.1435e-08	  1.0000e+01	  1.0959e-08	  9.9995e+00	 -4.9333e-04	  9.9995e+00	 -4.8687e-04	  0.0000e+00	  0.0000e+00	     -6.1255	
-           1	       react	           1	         -99	           0	           2	      8.1702	    -4.28572	  5.0000e-04	  9.9997e+00	 -2.6667e-04	  1.0000e+01	  2.6666e-04	  9.9991e+00	 -9.2681e-04	  1.0000e+01	  1.4260e-04	  0.0000e+00	  0.0000e+00	     -2.0147	
-           1	       react	           1	         -99	           0	           3	     7.97893	    -3.96644	  2.5000e-03	  9.9987e+00	 -1.3333e-03	  1.0001e+01	  1.3333e-03	  9.9971e+00	 -2.9356e-03	  1.0002e+01	  2.3967e-03	  0.0000e+00	  0.0000e+00	     -1.0550	
-           1	       react	           1	         -99	           0	           4	     7.87949	     -3.8118	  5.0001e-03	  9.9973e+00	 -2.6667e-03	  1.0003e+01	  2.6666e-03	  9.9944e+00	 -5.5572e-03	  1.0005e+01	  5.1073e-03	  0.0000e+00	  0.0000e+00	     -0.6415	
-           1	       react	           1	         -99	           0	           5	     7.72176	    -3.57172	  1.5001e-02	  9.9920e+00	 -8.0000e-03	  1.0008e+01	  7.9999e-03	  9.9838e+00	 -1.6173e-02	  1.0016e+01	  1.5824e-02	  0.0000e+00	  0.0000e+00	     -0.0254	
-           1	       react	           1	         -99	           0	           6	     7.70948	    -3.55591	  2.5011e-02	  9.9867e+00	 -1.3333e-02	  1.0013e+01	  1.3333e-02	  9.9732e+00	 -2.6838e-02	  1.0026e+01	  2.6492e-02	  8.9714e-03	  8.9714e-03	      0.0000	
+           1	       react	           1	         -99	           0	           1	     8.27866	    -4.94223	  0.0000e+00	  1.0000e+01	 -3.1401e-08	  1.0000e+01	  1.0888e-08	  9.9995e+00	 -4.9102e-04	  9.9995e+00	 -4.8459e-04	  0.0000e+00	  0.0000e+00	     -6.1251	
+           1	       react	           1	         -99	           0	           2	     8.16976	    -4.28517	  5.0000e-04	  9.9997e+00	 -2.6667e-04	  1.0000e+01	  2.6666e-04	  9.9991e+00	 -9.2415e-04	  1.0000e+01	  1.4524e-04	  0.0000e+00	  0.0000e+00	     -2.0139	
+           1	       react	           1	         -99	           0	           3	     7.97867	    -3.96612	  2.5000e-03	  9.9987e+00	 -1.3333e-03	  1.0001e+01	  1.3333e-03	  9.9971e+00	 -2.9318e-03	  1.0002e+01	  2.4006e-03	  0.0000e+00	  0.0000e+00	     -1.0546	
+           1	       react	           1	         -99	           0	           4	      7.8793	    -3.81158	  5.0001e-03	  9.9973e+00	 -2.6667e-03	  1.0003e+01	  2.6666e-03	  9.9944e+00	 -5.5524e-03	  1.0005e+01	  5.1122e-03	  0.0000e+00	  0.0000e+00	     -0.6412	
+           1	       react	           1	         -99	           0	           5	     7.72165	    -3.57159	  1.5001e-02	  9.9920e+00	 -8.0000e-03	  1.0008e+01	  7.9999e-03	  9.9838e+00	 -1.6165e-02	  1.0016e+01	  1.5831e-02	  0.0000e+00	  0.0000e+00	     -0.0253	
+           1	       react	           1	         -99	           0	           6	     7.70941	    -3.55585	  2.5011e-02	  9.9867e+00	 -1.3333e-02	  1.0013e+01	  1.3333e-02	  9.9732e+00	 -2.6831e-02	  1.0026e+01	  2.6499e-02	  8.9755e-03	  8.9755e-03	      0.0000	
diff --git a/ex6.out b/ex6.out
index e8ce61a7..6e015cc3 100644
--- a/ex6.out
+++ b/ex6.out
@@ -13,7 +13,7 @@ Reading data base.
 	EXCHANGE_SPECIES
 	SURFACE_MASTER_SPECIES
 	SURFACE_SPECIES
-	CALCULATE_VALUES
+	MEAN_GAMMAS
 	RATES
 	END
 ------------------------------------
diff --git a/ex7.out b/ex7.out
index 15a365e0..0570eece 100644
--- a/ex7.out
+++ b/ex7.out
@@ -13,7 +13,7 @@ Reading data base.
 	EXCHANGE_SPECIES
 	SURFACE_MASTER_SPECIES
 	SURFACE_SPECIES
-	CALCULATE_VALUES
+	MEAN_GAMMAS
 	RATES
 	END
 ------------------------------------
@@ -128,60 +128,60 @@ Using pure phase assemblage 1.
                                                       Moles in assemblage
 Phase               SI  log IAP  log K(T, P)   Initial       Final       Delta
 
-CO2(g)           -1.50    -2.97     -1.47    1.000e+01   9.996e+00  -3.568e-03
-Calcite           0.00    -8.48     -8.48    1.000e+01   9.997e+00  -2.502e-03
+CO2(g)           -1.50    -2.97     -1.47    1.000e+01   9.996e+00  -3.519e-03
+Calcite           0.00    -8.48     -8.48    1.000e+01   9.998e+00  -2.453e-03
 
 -----------------------------Solution composition------------------------------
 
 	Elements           Molality       Moles
 
-	C                 6.070e-03   6.070e-03
-	Ca                2.502e-03   2.502e-03
+	C                 5.972e-03   5.972e-03
+	Ca                2.453e-03   2.453e-03
 
 ----------------------------Description of solution----------------------------
 
-                                       pH  =   6.971      Charge balance
-                                       pe  =  -1.249      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  25°C)  = 458
-                          Density (g/cm³)  =   0.99738
+                                       pH  =   6.969      Charge balance
+                                       pe  =  -1.247      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm,  25°C)  = 457
+                          Density (g/cm³)  =   0.99737
                                Volume (L)  =   1.00304
                         Viscosity (mPa s)  =   0.89302
                         Activity of water  =   1.000
-                 Ionic strength (mol/kgw)  =   7.282e-03
+                 Ionic strength (mol/kgw)  =   7.281e-03
                        Mass of water (kg)  =   1.000e+00
-                 Total alkalinity (eq/kg)  =   5.004e-03
-                       Total CO2 (mol/kg)  =   6.070e-03
+                 Total alkalinity (eq/kg)  =   4.906e-03
+                       Total CO2 (mol/kg)  =   5.972e-03
                          Temperature (°C)  =  25.00
                   Electrical balance (eq)  =  -1.216e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
                                Iterations  =  17
                                   Total H  = 1.110124e+02
-                                  Total O  = 5.552086e+01
+                                  Total O  = 5.552061e+01
 
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
    Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
-   H+              1.158e-07   1.069e-07    -6.936    -6.971    -0.035      0.00
-   OH-             1.037e-07   9.466e-08    -6.984    -7.024    -0.040     -4.05
+   H+              1.164e-07   1.075e-07    -6.934    -6.969    -0.035      0.00
+   OH-             1.032e-07   9.418e-08    -6.986    -7.026    -0.040     -4.05
    H2O             5.551e+01   9.999e-01     1.744    -0.000     0.000     18.07
-C(-4)         4.416e-25
-   CH4             4.416e-25   4.424e-25   -24.355   -24.354     0.001     35.46
-C(4)          6.070e-03
-   HCO3-           4.882e-03   4.475e-03    -2.311    -2.349    -0.038     24.63
+C(-4)         4.428e-25
+   CH4             4.428e-25   4.435e-25   -24.354   -24.353     0.001     35.46
+C(4)          5.972e-03
+   HCO3-           4.857e-03   4.452e-03    -2.314    -2.351    -0.038     24.63
    CO2             1.075e-03   1.076e-03    -2.969    -2.968     0.000     34.43
-   CaHCO3+         1.050e-04   9.632e-05    -3.979    -4.016    -0.037      9.71
+   CaHCO3+         3.189e-05   2.927e-05    -4.496    -4.534    -0.037    122.68
    CaCO3           5.554e-06   5.563e-06    -5.255    -5.255     0.001    -14.60
-   CO3-2           2.780e-06   1.963e-06    -5.556    -5.707    -0.151     -3.73
+   CO3-2           2.752e-06   1.943e-06    -5.560    -5.711    -0.151     -3.73
    (CO2)2          2.121e-08   2.125e-08    -7.673    -7.673     0.001     68.87
-Ca            2.502e-03
-   Ca+2            2.391e-03   1.687e-03    -2.621    -2.773    -0.151    -17.97
-   CaHCO3+         1.050e-04   9.632e-05    -3.979    -4.016    -0.037      9.71
+Ca            2.453e-03
+   Ca+2            2.415e-03   1.704e-03    -2.617    -2.768    -0.151    -17.97
+   CaHCO3+         3.189e-05   2.927e-05    -4.496    -4.534    -0.037    122.68
    CaCO3           5.554e-06   5.563e-06    -5.255    -5.255     0.001    -14.60
-   CaOH+           2.864e-09   2.618e-09    -8.543    -8.582    -0.039     (0)  
-H(0)          5.084e-15
-   H2              2.542e-15   2.546e-15   -14.595   -14.594     0.001     28.61
+   CaOH+           2.879e-09   2.632e-09    -8.541    -8.580    -0.039     (0)  
+H(0)          5.087e-15
+   H2              2.544e-15   2.548e-15   -14.595   -14.594     0.001     28.61
 O(0)          0.000e+00
    O2              0.000e+00   0.000e+00   -63.193   -63.192     0.001     30.40
 
@@ -286,64 +286,64 @@ Reaction 1.
 
 	Elements           Molality       Moles
 
-	C                 7.070e-03   7.070e-03
-	Ca                2.502e-03   2.502e-03
+	C                 6.972e-03   6.972e-03
+	Ca                2.453e-03   2.453e-03
 	N                 7.000e-05   7.000e-05
 
 ----------------------------Description of solution----------------------------
 
-                                       pH  =   6.832      Charge balance
-                                       pe  =  -3.723      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  25°C)  = 461
-                          Density (g/cm³)  =   0.99738
-                               Volume (L)  =   1.00306
+                                       pH  =   6.829      Charge balance
+                                       pe  =  -3.721      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm,  25°C)  = 460
+                          Density (g/cm³)  =   0.99737
+                               Volume (L)  =   1.00307
                         Viscosity (mPa s)  =   0.89305
                         Activity of water  =   1.000
-                 Ionic strength (mol/kgw)  =   7.352e-03
+                 Ionic strength (mol/kgw)  =   7.354e-03
                        Mass of water (kg)  =   1.000e+00
-                 Total alkalinity (eq/kg)  =   5.073e-03
-                       Total CO2 (mol/kg)  =   6.570e-03
+                 Total alkalinity (eq/kg)  =   4.976e-03
+                       Total CO2 (mol/kg)  =   6.472e-03
                          Temperature (°C)  =  25.00
                            Pressure (atm)  =  1.10
                   Electrical balance (eq)  =  -1.216e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
                                Iterations  =  10
                                   Total H  = 1.110146e+02
-                                  Total O  = 5.552186e+01
+                                  Total O  = 5.552161e+01
 
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
    Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
-   H+              1.597e-07   1.474e-07    -6.797    -6.832    -0.035      0.00
-   OH-             7.527e-08   6.867e-08    -7.123    -7.163    -0.040     -4.05
+   H+              1.605e-07   1.481e-07    -6.795    -6.829    -0.035      0.00
+   OH-             7.491e-08   6.835e-08    -7.125    -7.165    -0.040     -4.05
    H2O             5.551e+01   9.998e-01     1.744    -0.000     0.000     18.07
 C(-4)         5.001e-04
    CH4             5.001e-04   5.009e-04    -3.301    -3.300     0.001     35.46
-C(4)          6.570e-03
-   HCO3-           4.955e-03   4.540e-03    -2.305    -2.343    -0.038     24.63
+C(4)          6.472e-03
+   HCO3-           4.931e-03   4.518e-03    -2.307    -2.345    -0.038     24.63
    CO2             1.503e-03   1.504e-03    -2.823    -2.823     0.000     34.43
-   CaHCO3+         1.064e-04   9.758e-05    -3.973    -4.011    -0.037      9.71
-   CaCO3           4.082e-06   4.089e-06    -5.389    -5.388     0.001    -14.60
-   CO3-2           2.050e-06   1.445e-06    -5.688    -5.840    -0.152     -3.72
+   CaHCO3+         3.232e-05   2.966e-05    -4.490    -4.528    -0.037    122.68
+   CaCO3           4.086e-06   4.093e-06    -5.389    -5.388     0.001    -14.60
+   CO3-2           2.030e-06   1.431e-06    -5.692    -5.844    -0.152     -3.72
    (CO2)2          4.147e-08   4.154e-08    -7.382    -7.382     0.001     68.87
-Ca            2.502e-03
-   Ca+2            2.391e-03   1.685e-03    -2.621    -2.773    -0.152    -17.97
-   CaHCO3+         1.064e-04   9.758e-05    -3.973    -4.011    -0.037      9.71
-   CaCO3           4.082e-06   4.089e-06    -5.389    -5.388     0.001    -14.60
-   CaOH+           2.076e-09   1.897e-09    -8.683    -8.722    -0.039     (0)  
+Ca            2.453e-03
+   Ca+2            2.417e-03   1.702e-03    -2.617    -2.769    -0.152    -17.97
+   CaHCO3+         3.232e-05   2.966e-05    -4.490    -4.528    -0.037    122.68
+   CaCO3           4.086e-06   4.093e-06    -5.389    -5.388     0.001    -14.60
+   CaOH+           2.088e-09   1.908e-09    -8.680    -8.720    -0.039     (0)  
 H(0)          8.575e-10
    H2              4.288e-10   4.295e-10    -9.368    -9.367     0.001     28.61
-N(-3)         6.986e-05
+N(-3)         6.987e-05
    NH4+            6.962e-05   6.337e-05    -4.157    -4.198    -0.041     (0)  
-   NH3             2.446e-07   2.450e-07    -6.612    -6.611     0.001     (0)  
-N(0)          1.393e-07
-   N2              6.967e-08   6.979e-08    -7.157    -7.156     0.001     29.29
+   NH3             2.435e-07   2.439e-07    -6.614    -6.613     0.001     (0)  
+N(0)          1.380e-07
+   N2              6.901e-08   6.913e-08    -7.161    -7.160     0.001     29.29
 N(3)          0.000e+00
-   NO2-            0.000e+00   0.000e+00   -62.351   -62.391    -0.040     25.02
+   NO2-            0.000e+00   0.000e+00   -62.355   -62.395    -0.040     25.02
 N(5)          0.000e+00
-   NO3-            0.000e+00   0.000e+00   -84.704   -84.744    -0.040     29.54
+   NO3-            0.000e+00   0.000e+00   -84.708   -84.748    -0.040     29.54
 O(0)          0.000e+00
    O2              0.000e+00   0.000e+00   -73.647   -73.646     0.001     30.40
 
@@ -392,64 +392,64 @@ Reaction 1.
 
 	Elements           Molality       Moles
 
-	C                 8.070e-03   8.070e-03
-	Ca                2.502e-03   2.502e-03
+	C                 7.972e-03   7.972e-03
+	Ca                2.453e-03   2.453e-03
 	N                 1.400e-04   1.400e-04
 
 ----------------------------Description of solution----------------------------
 
-                                       pH  =   6.729      Charge balance
-                                       pe  =  -3.644      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  25°C)  = 464
-                          Density (g/cm³)  =   0.99738
+                                       pH  =   6.727      Charge balance
+                                       pe  =  -3.642      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm,  25°C)  = 463
+                          Density (g/cm³)  =   0.99737
                                Volume (L)  =   1.00310
                         Viscosity (mPa s)  =   0.89307
                         Activity of water  =   1.000
-                 Ionic strength (mol/kgw)  =   7.421e-03
+                 Ionic strength (mol/kgw)  =   7.425e-03
                        Mass of water (kg)  =   1.000e+00
-                 Total alkalinity (eq/kg)  =   5.143e-03
-                       Total CO2 (mol/kg)  =   7.070e-03
+                 Total alkalinity (eq/kg)  =   5.046e-03
+                       Total CO2 (mol/kg)  =   6.972e-03
                          Temperature (°C)  =  25.00
                            Pressure (atm)  =  1.10
                   Electrical balance (eq)  =  -1.216e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  16
+                               Iterations  =  15
                                   Total H  = 1.110169e+02
-                                  Total O  = 5.552286e+01
+                                  Total O  = 5.552261e+01
 
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
    Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
-   H+              2.025e-07   1.868e-07    -6.694    -6.729    -0.035      0.00
-   OH-             5.939e-08   5.417e-08    -7.226    -7.266    -0.040     -4.05
+   H+              2.034e-07   1.877e-07    -6.692    -6.727    -0.035      0.00
+   OH-             5.913e-08   5.392e-08    -7.228    -7.268    -0.040     -4.05
    H2O             5.551e+01   9.998e-01     1.744    -0.000     0.000     18.07
 C(-4)         1.000e-03
    CH4             1.000e-03   1.002e-03    -3.000    -2.999     0.001     35.46
-C(4)          7.070e-03
-   HCO3-           5.026e-03   4.603e-03    -2.299    -2.337    -0.038     24.63
+C(4)          6.972e-03
+   HCO3-           5.003e-03   4.582e-03    -2.301    -2.339    -0.038     24.63
    CO2             1.932e-03   1.934e-03    -2.714    -2.714     0.000     34.43
-   CaHCO3+         1.077e-04   9.878e-05    -3.968    -4.005    -0.038      9.71
-   CaCO3           3.260e-06   3.265e-06    -5.487    -5.486     0.001    -14.60
-   CO3-2           1.642e-06   1.156e-06    -5.785    -5.937    -0.152     -3.72
+   CaHCO3+         3.275e-05   3.004e-05    -4.485    -4.522    -0.038    122.68
+   CaCO3           3.265e-06   3.271e-06    -5.486    -5.485     0.001    -14.60
+   CO3-2           1.627e-06   1.145e-06    -5.789    -5.941    -0.152     -3.72
    (CO2)2          6.852e-08   6.864e-08    -7.164    -7.163     0.001     68.87
-Ca            2.502e-03
-   Ca+2            2.391e-03   1.682e-03    -2.621    -2.774    -0.153    -17.97
-   CaHCO3+         1.077e-04   9.878e-05    -3.968    -4.005    -0.038      9.71
-   CaCO3           3.260e-06   3.265e-06    -5.487    -5.486     0.001    -14.60
-   CaOH+           1.635e-09   1.494e-09    -8.786    -8.826    -0.039     (0)  
+Ca            2.453e-03
+   Ca+2            2.417e-03   1.700e-03    -2.617    -2.770    -0.153    -17.97
+   CaHCO3+         3.275e-05   3.004e-05    -4.485    -4.522    -0.038    122.68
+   CaCO3           3.265e-06   3.271e-06    -5.486    -5.485     0.001    -14.60
+   CaOH+           1.646e-09   1.503e-09    -8.784    -8.823    -0.039     (0)  
 H(0)          9.577e-10
    H2              4.789e-10   4.797e-10    -9.320    -9.319     0.001     28.61
 N(-3)         1.398e-04
    NH4+            1.394e-04   1.268e-04    -3.856    -3.897    -0.041     (0)  
-   NH3             3.861e-07   3.868e-07    -6.413    -6.413     0.001     (0)  
-N(0)          2.492e-07
-   N2              1.246e-07   1.248e-07    -6.904    -6.904     0.001     29.29
+   NH3             3.844e-07   3.850e-07    -6.415    -6.414     0.001     (0)  
+N(0)          2.470e-07
+   N2              1.235e-07   1.237e-07    -6.908    -6.908     0.001     29.29
 N(3)          0.000e+00
-   NO2-            0.000e+00   0.000e+00   -62.399   -62.440    -0.040     25.02
+   NO2-            0.000e+00   0.000e+00   -62.403   -62.444    -0.041     25.02
 N(5)          0.000e+00
-   NO3-            0.000e+00   0.000e+00   -84.800   -84.841    -0.040     29.54
+   NO3-            0.000e+00   0.000e+00   -84.804   -84.845    -0.041     29.54
 O(0)          0.000e+00
    O2              0.000e+00   0.000e+00   -73.743   -73.742     0.001     30.40
 
@@ -457,13 +457,13 @@ O(0)          0.000e+00
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
-  Aragonite        -0.38     -8.71   -8.34  CaCO3
+  Aragonite        -0.37     -8.71   -8.34  CaCO3
   Calcite          -0.23     -8.71   -8.48  CaCO3
   CH4(g)           -0.20     -3.00   -2.80  CH4
   CO2(g)           -1.25     -2.71   -1.47  CO2
   H2(g)            -6.22     -9.32   -3.10  H2
   H2O(g)           -1.50     -0.00    1.50  H2O
-  N2(g)            -3.73     -6.90   -3.18  N2
+  N2(g)            -3.73     -6.91   -3.18  N2
   NH3(g)           -8.18     -6.41    1.77  NH3
   O2(g)           -70.85    -73.74   -2.89  O2
 
@@ -498,64 +498,64 @@ Reaction 1.
 
 	Elements           Molality       Moles
 
-	C                 9.070e-03   9.070e-03
-	Ca                2.502e-03   2.502e-03
+	C                 8.972e-03   8.972e-03
+	Ca                2.453e-03   2.453e-03
 	N                 2.100e-04   2.100e-04
 
 ----------------------------Description of solution----------------------------
 
-                                       pH  =   6.647      Charge balance
-                                       pe  =  -3.574      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  25°C)  = 466
-                          Density (g/cm³)  =   0.99738
+                                       pH  =   6.645      Charge balance
+                                       pe  =  -3.572      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm,  25°C)  = 465
+                          Density (g/cm³)  =   0.99737
                                Volume (L)  =   1.00313
                         Viscosity (mPa s)  =   0.89310
                         Activity of water  =   1.000
-                 Ionic strength (mol/kgw)  =   7.490e-03
+                 Ionic strength (mol/kgw)  =   7.495e-03
                        Mass of water (kg)  =   1.000e+00
-                 Total alkalinity (eq/kg)  =   5.213e-03
-                       Total CO2 (mol/kg)  =   7.570e-03
+                 Total alkalinity (eq/kg)  =   5.116e-03
+                       Total CO2 (mol/kg)  =   7.472e-03
                          Temperature (°C)  =  25.00
                            Pressure (atm)  =  1.10
                   Electrical balance (eq)  =  -1.216e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
                                Iterations  =  15
                                   Total H  = 1.110191e+02
-                                  Total O  = 5.552386e+01
+                                  Total O  = 5.552361e+01
 
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
    Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
-   H+              2.443e-07   2.253e-07    -6.612    -6.647    -0.035      0.00
-   OH-             4.927e-08   4.492e-08    -7.307    -7.348    -0.040     -4.05
+   H+              2.453e-07   2.263e-07    -6.610    -6.645    -0.035      0.00
+   OH-             4.906e-08   4.473e-08    -7.309    -7.349    -0.040     -4.05
    H2O             5.551e+01   9.998e-01     1.744    -0.000     0.000     18.07
 C(-4)         1.500e-03
    CH4             1.500e-03   1.503e-03    -2.824    -2.823     0.001     35.46
-C(4)          7.570e-03
-   HCO3-           5.096e-03   4.666e-03    -2.293    -2.331    -0.038     24.63
+C(4)          7.472e-03
+   HCO3-           5.074e-03   4.646e-03    -2.295    -2.333    -0.038     24.63
    CO2             2.361e-03   2.364e-03    -2.627    -2.626     0.000     34.43
-   CaHCO3+         1.090e-04   9.995e-05    -3.963    -4.000    -0.038      9.71
-   CaCO3           2.735e-06   2.740e-06    -5.563    -5.562     0.001    -14.60
-   CO3-2           1.382e-06   9.714e-07    -5.860    -6.013    -0.153     -3.72
+   CaHCO3+         3.317e-05   3.041e-05    -4.479    -4.517    -0.038    122.68
+   CaCO3           2.742e-06   2.747e-06    -5.562    -5.561     0.001    -14.60
+   CO3-2           1.370e-06   9.631e-07    -5.863    -6.016    -0.153     -3.72
    (CO2)2          1.024e-07   1.025e-07    -6.990    -6.989     0.001     68.87
-Ca            2.502e-03
-   Ca+2            2.390e-03   1.679e-03    -2.622    -2.775    -0.153    -17.97
-   CaHCO3+         1.090e-04   9.995e-05    -3.963    -4.000    -0.038      9.71
-   CaCO3           2.735e-06   2.740e-06    -5.563    -5.562     0.001    -14.60
-   CaOH+           1.354e-09   1.237e-09    -8.868    -8.908    -0.039     (0)  
+Ca            2.453e-03
+   Ca+2            2.417e-03   1.698e-03    -2.617    -2.770    -0.153    -17.97
+   CaHCO3+         3.317e-05   3.041e-05    -4.479    -4.517    -0.038    122.68
+   CaCO3           2.742e-06   2.747e-06    -5.562    -5.561     0.001    -14.60
+   CaOH+           1.364e-09   1.245e-09    -8.865    -8.905    -0.039     (0)  
 H(0)          1.008e-09
    H2              5.040e-10   5.049e-10    -9.298    -9.297     0.001     28.61
 N(-3)         2.097e-04
    NH4+            2.092e-04   1.903e-04    -3.679    -3.721    -0.041     (0)  
-   NH3             4.805e-07   4.813e-07    -6.318    -6.318     0.001     (0)  
-N(0)          3.310e-07
-   N2              1.655e-07   1.658e-07    -6.781    -6.781     0.001     29.29
+   NH3             4.784e-07   4.792e-07    -6.320    -6.319     0.001     (0)  
+N(0)          3.281e-07
+   N2              1.640e-07   1.643e-07    -6.785    -6.784     0.001     29.29
 N(3)          0.000e+00
-   NO2-            0.000e+00   0.000e+00   -62.452   -62.493    -0.041     25.02
+   NO2-            0.000e+00   0.000e+00   -62.456   -62.497    -0.041     25.02
 N(5)          0.000e+00
-   NO3-            0.000e+00   0.000e+00   -84.876   -84.916    -0.041     29.54
+   NO3-            0.000e+00   0.000e+00   -84.879   -84.920    -0.041     29.54
 O(0)          0.000e+00
    O2              0.000e+00   0.000e+00   -73.787   -73.787     0.001     30.40
 
@@ -569,7 +569,7 @@ O(0)          0.000e+00
   CO2(g)           -1.16     -2.63   -1.47  CO2
   H2(g)            -6.20     -9.30   -3.10  H2
   H2O(g)           -1.50     -0.00    1.50  H2O
-  N2(g)            -3.60     -6.78   -3.18  N2
+  N2(g)            -3.61     -6.78   -3.18  N2
   NH3(g)           -8.09     -6.32    1.77  NH3
   O2(g)           -70.89    -73.79   -2.89  O2
 
@@ -612,70 +612,70 @@ Component         log P           P    phi     Initial       Final       Delta
 CH4(g)            -0.01   9.866e-01  0.998   0.000e+00   4.502e-04   4.502e-04
 CO2(g)            -1.09   8.149e-02  0.994   0.000e+00   3.719e-05   3.719e-05
 H2O(g)            -1.50   3.157e-02  0.995   0.000e+00   1.441e-05   1.441e-05
-N2(g)             -3.44   3.640e-04  1.000   0.000e+00   1.661e-07   1.661e-07
+N2(g)             -3.44   3.610e-04  1.000   0.000e+00   1.647e-07   1.647e-07
 
 -----------------------------Solution composition------------------------------
 
 	Elements           Molality       Moles
 
-	C                 9.583e-03   9.582e-03
-	Ca                2.502e-03   2.502e-03
+	C                 9.485e-03   9.485e-03
+	Ca                2.453e-03   2.453e-03
 	N                 2.797e-04   2.797e-04
 
 ----------------------------Description of solution----------------------------
 
-                                       pH  =   6.586      Charge balance
-                                       pe  =  -3.506      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  25°C)  = 469
-                          Density (g/cm³)  =   0.99739
+                                       pH  =   6.584      Charge balance
+                                       pe  =  -3.504      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm,  25°C)  = 468
+                          Density (g/cm³)  =   0.99738
                                Volume (L)  =   1.00315
                         Viscosity (mPa s)  =   0.89313
                         Activity of water  =   1.000
-                 Ionic strength (mol/kgw)  =   7.558e-03
-                       Mass of water (kg)  =   9.999e-01
-                 Total alkalinity (eq/kg)  =   5.283e-03
-                       Total CO2 (mol/kg)  =   8.033e-03
+                 Ionic strength (mol/kgw)  =   7.565e-03
+                       Mass of water (kg)  =   1.000e+00
+                 Total alkalinity (eq/kg)  =   5.185e-03
+                       Total CO2 (mol/kg)  =   7.935e-03
                          Temperature (°C)  =  25.00
                            Pressure (atm)  =  1.10
                   Electrical balance (eq)  =  -1.216e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
                                Iterations  =  20
                                   Total H  = 1.110194e+02
-                                  Total O  = 5.552477e+01
+                                  Total O  = 5.552452e+01
 
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
    Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
-   H+              2.813e-07   2.593e-07    -6.551    -6.586    -0.035      0.00
-   OH-             4.282e-08   3.903e-08    -7.368    -7.409    -0.040     -4.05
+   H+              2.824e-07   2.604e-07    -6.549    -6.584    -0.035      0.00
+   OH-             4.265e-08   3.887e-08    -7.370    -7.410    -0.040     -4.05
    H2O             5.551e+01   9.998e-01     1.744    -0.000     0.000     18.07
 C(-4)         1.550e-03
    CH4             1.550e-03   1.553e-03    -2.810    -2.809     0.001     35.46
-C(4)          8.033e-03
-   HCO3-           5.165e-03   4.728e-03    -2.287    -2.325    -0.038     24.63
+C(4)          7.935e-03
+   HCO3-           5.144e-03   4.708e-03    -2.289    -2.327    -0.038     24.63
    CO2             2.753e-03   2.757e-03    -2.560    -2.560     0.000     34.43
-   CaHCO3+         1.103e-04   1.011e-04    -3.957    -3.995    -0.038      9.72
-   CaCO3           2.403e-06   2.408e-06    -5.619    -5.618     0.001    -14.60
-   CO3-2           1.218e-06   8.551e-07    -5.914    -6.068    -0.154     -3.72
+   CaHCO3+         3.358e-05   3.077e-05    -4.474    -4.512    -0.038    122.68
+   CaCO3           2.411e-06   2.415e-06    -5.618    -5.617     0.001    -14.60
+   CO3-2           1.208e-06   8.481e-07    -5.918    -6.072    -0.154     -3.72
    (CO2)2          1.392e-07   1.395e-07    -6.856    -6.855     0.001     68.87
-Ca            2.502e-03
-   Ca+2            2.389e-03   1.676e-03    -2.622    -2.776    -0.154    -17.96
-   CaHCO3+         1.103e-04   1.011e-04    -3.957    -3.995    -0.038      9.72
-   CaCO3           2.403e-06   2.408e-06    -5.619    -5.618     0.001    -14.60
-   CaOH+           1.175e-09   1.072e-09    -8.930    -8.970    -0.040     (0)  
+Ca            2.453e-03
+   Ca+2            2.417e-03   1.695e-03    -2.617    -2.771    -0.154    -17.96
+   CaHCO3+         3.358e-05   3.077e-05    -4.474    -4.512    -0.038    122.68
+   CaCO3           2.411e-06   2.415e-06    -5.618    -5.617     0.001    -14.60
+   CaOH+           1.184e-09   1.080e-09    -8.927    -8.966    -0.040     (0)  
 H(0)          9.779e-10
    H2              4.890e-10   4.898e-10    -9.311    -9.310     0.001     28.61
 N(-3)         2.792e-04
-   NH4+            2.786e-04   2.533e-04    -3.555    -3.596    -0.041     (0)  
-   NH3             5.557e-07   5.567e-07    -6.255    -6.254     0.001     (0)  
-N(0)          4.849e-07
-   N2              2.424e-07   2.429e-07    -6.615    -6.615     0.001     29.29
+   NH4+            2.787e-04   2.533e-04    -3.555    -3.596    -0.041     (0)  
+   NH3             5.534e-07   5.544e-07    -6.257    -6.256     0.001     (0)  
+N(0)          4.809e-07
+   N2              2.404e-07   2.409e-07    -6.619    -6.618     0.001     29.29
 N(3)          0.000e+00
-   NO2-            0.000e+00   0.000e+00   -62.411   -62.451    -0.041     25.02
+   NO2-            0.000e+00   0.000e+00   -62.414   -62.455    -0.041     25.02
 N(5)          0.000e+00
-   NO3-            0.000e+00   0.000e+00   -84.821   -84.862    -0.041     29.54
+   NO3-            0.000e+00   0.000e+00   -84.824   -84.865    -0.041     29.54
 O(0)          0.000e+00
    O2              0.000e+00   0.000e+00   -73.761   -73.760     0.001     30.40
 
@@ -689,8 +689,8 @@ O(0)          0.000e+00
   CO2(g)           -1.09     -2.56   -1.47  CO2	 Pressure   0.1 atm, phi 0.994
   H2(g)            -6.21     -9.31   -3.10  H2
   H2O(g)           -1.50     -0.00    1.50  H2O	 Pressure   0.0 atm, phi 0.995
-  N2(g)            -3.44     -6.61   -3.18  N2	 Pressure   0.0 atm, phi 1.000
-  NH3(g)           -8.02     -6.25    1.77  NH3
+  N2(g)            -3.44     -6.62   -3.18  N2	 Pressure   0.0 atm, phi 1.000
+  NH3(g)           -8.03     -6.26    1.77  NH3
   O2(g)           -70.87    -73.76   -2.89  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
@@ -730,72 +730,72 @@ Total pressure:  1.10      atmospheres          (Peng-Robinson calculation)
 Component         log P           P    phi     Initial       Final       Delta
 
 CH4(g)            -0.03   9.437e-01  0.998   0.000e+00   2.520e-03   2.520e-03
-CO2(g)            -0.91   1.238e-01  0.994   0.000e+00   3.306e-04   3.306e-04
+CO2(g)            -0.91   1.238e-01  0.994   0.000e+00   3.305e-04   3.305e-04
 H2O(g)            -1.50   3.158e-02  0.995   0.000e+00   8.432e-05   8.432e-05
-N2(g)             -3.01   9.676e-04  1.000   0.000e+00   2.584e-06   2.584e-06
+N2(g)             -3.02   9.612e-04  1.000   0.000e+00   2.567e-06   2.567e-06
 
 -----------------------------Solution composition------------------------------
 
 	Elements           Molality       Moles
 
-	C                 1.122e-02   1.122e-02
-	Ca                2.502e-03   2.502e-03
-	N                 5.549e-04   5.548e-04
+	C                 1.112e-02   1.112e-02
+	Ca                2.453e-03   2.453e-03
+	N                 5.549e-04   5.549e-04
 
 ----------------------------Description of solution----------------------------
 
-                                       pH  =   6.426      Charge balance
-                                       pe  =  -3.321      Adjusted to redox equilibrium
+                                       pH  =   6.425      Charge balance
+                                       pe  =  -3.320      Adjusted to redox equilibrium
       Specific Conductance (µS/cm,  25°C)  = 479
-                          Density (g/cm³)  =   0.99742
-                               Volume (L)  =   1.00319
+                          Density (g/cm³)  =   0.99741
+                               Volume (L)  =   1.00320
                         Viscosity (mPa s)  =   0.89323
                         Activity of water  =   1.000
-                 Ionic strength (mol/kgw)  =   7.824e-03
+                 Ionic strength (mol/kgw)  =   7.837e-03
                        Mass of water (kg)  =   9.999e-01
-                 Total alkalinity (eq/kg)  =   5.557e-03
-                       Total CO2 (mol/kg)  =   9.737e-03
+                 Total alkalinity (eq/kg)  =   5.460e-03
+                       Total CO2 (mol/kg)  =   9.640e-03
                          Temperature (°C)  =  25.00
                            Pressure (atm)  =  1.10
                   Electrical balance (eq)  =  -1.216e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
                                Iterations  =  21
                                   Total H  = 1.110199e+02
-                                  Total O  = 5.552811e+01
+                                  Total O  = 5.552787e+01
 
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
    Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
-   H+              4.069e-07   3.747e-07    -6.391    -6.426    -0.036      0.00
-   OH-             2.968e-08   2.701e-08    -7.528    -7.569    -0.041     -4.05
+   H+              4.083e-07   3.760e-07    -6.389    -6.425    -0.036      0.00
+   OH-             2.958e-08   2.692e-08    -7.529    -7.570    -0.041     -4.05
    H2O             5.551e+01   9.998e-01     1.744    -0.000     0.000     18.07
 C(-4)         1.483e-03
    CH4             1.483e-03   1.485e-03    -2.829    -2.828     0.001     35.46
-C(4)          9.737e-03
-   HCO3-           5.436e-03   4.969e-03    -2.265    -2.304    -0.039     24.64
+C(4)          9.640e-03
+   HCO3-           5.419e-03   4.953e-03    -2.266    -2.305    -0.039     24.64
    CO2             4.182e-03   4.187e-03    -2.379    -2.378     0.001     34.43
-   CaHCO3+         1.153e-04   1.055e-04    -3.938    -3.977    -0.038      9.72
-   CaCO3           1.736e-06   1.739e-06    -5.761    -5.760     0.001    -14.60
-   CO3-2           8.908e-07   6.220e-07    -6.050    -6.206    -0.156     -3.71
+   CaHCO3+         3.516e-05   3.219e-05    -4.454    -4.492    -0.038    122.68
+   CaCO3           1.746e-06   1.749e-06    -5.758    -5.757     0.001    -14.60
+   CO3-2           8.851e-07   6.179e-07    -6.053    -6.209    -0.156     -3.71
    (CO2)2          3.213e-07   3.218e-07    -6.493    -6.492     0.001     68.87
-Ca            2.502e-03
-   Ca+2            2.385e-03   1.664e-03    -2.623    -2.779    -0.156    -17.96
-   CaHCO3+         1.153e-04   1.055e-04    -3.938    -3.977    -0.038      9.72
-   CaCO3           1.736e-06   1.739e-06    -5.761    -5.760     0.001    -14.60
-   CaOH+           8.084e-10   7.368e-10    -9.092    -9.133    -0.040     (0)  
+Ca            2.453e-03
+   Ca+2            2.416e-03   1.685e-03    -2.617    -2.773    -0.156    -17.96
+   CaHCO3+         3.516e-05   3.219e-05    -4.454    -4.492    -0.038    122.68
+   CaCO3           1.746e-06   1.749e-06    -5.758    -5.757     0.001    -14.60
+   CaOH+           8.161e-10   7.438e-10    -9.088    -9.129    -0.040     (0)  
 H(0)          8.711e-10
    H2              4.355e-10   4.363e-10    -9.361    -9.360     0.001     28.61
 N(-3)         5.536e-04
-   NH4+            5.528e-04   5.018e-04    -3.257    -3.299    -0.042     (0)  
-   NH3             7.617e-07   7.631e-07    -6.118    -6.117     0.001     (0)  
-N(0)          1.289e-06
-   N2              6.444e-07   6.456e-07    -6.191    -6.190     0.001     29.29
+   NH4+            5.529e-04   5.018e-04    -3.257    -3.299    -0.042     (0)  
+   NH3             7.592e-07   7.606e-07    -6.120    -6.119     0.001     (0)  
+N(0)          1.280e-06
+   N2              6.402e-07   6.413e-07    -6.194    -6.193     0.001     29.29
 N(3)          0.000e+00
-   NO2-            0.000e+00   0.000e+00   -62.282   -62.324    -0.041     25.02
+   NO2-            0.000e+00   0.000e+00   -62.285   -62.327    -0.042     25.02
 N(5)          0.000e+00
-   NO3-            0.000e+00   0.000e+00   -84.642   -84.684    -0.041     29.54
+   NO3-            0.000e+00   0.000e+00   -84.645   -84.687    -0.042     29.54
 O(0)          0.000e+00
    O2              0.000e+00   0.000e+00   -73.661   -73.660     0.001     30.40
 
@@ -803,13 +803,13 @@ O(0)          0.000e+00
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
-  Aragonite        -0.65     -8.99   -8.34  CaCO3
-  Calcite          -0.51     -8.99   -8.48  CaCO3
+  Aragonite        -0.65     -8.98   -8.34  CaCO3
+  Calcite          -0.50     -8.98   -8.48  CaCO3
   CH4(g)           -0.03     -2.83   -2.80  CH4	 Pressure   0.9 atm, phi 0.998
   CO2(g)           -0.91     -2.38   -1.47  CO2	 Pressure   0.1 atm, phi 0.994
   H2(g)            -6.26     -9.36   -3.10  H2
   H2O(g)           -1.50     -0.00    1.50  H2O	 Pressure   0.0 atm, phi 0.995
-  N2(g)            -3.01     -6.19   -3.18  N2	 Pressure   0.0 atm, phi 1.000
+  N2(g)            -3.02     -6.19   -3.18  N2	 Pressure   0.0 atm, phi 1.000
   NH3(g)           -7.89     -6.12    1.77  NH3
   O2(g)           -70.77    -73.66   -2.89  O2
 
@@ -852,70 +852,70 @@ Component         log P           P    phi     Initial       Final       Delta
 CH4(g)            -0.06   8.731e-01  0.998   0.000e+00   6.645e-03   6.645e-03
 CO2(g)            -0.72   1.927e-01  0.994   0.000e+00   1.466e-03   1.466e-03
 H2O(g)            -1.50   3.159e-02  0.994   0.000e+00   2.404e-04   2.404e-04
-N2(g)             -2.58   2.647e-03  1.000   0.000e+00   2.014e-05   2.014e-05
+N2(g)             -2.58   2.636e-03  1.000   0.000e+00   2.006e-05   2.006e-05
 
 -----------------------------Solution composition------------------------------
 
 	Elements           Molality       Moles
 
-	C                 1.396e-02   1.396e-02
-	Ca                2.502e-03   2.502e-03
+	C                 1.386e-02   1.386e-02
+	Ca                2.453e-03   2.453e-03
 	N                 1.080e-03   1.080e-03
 
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.272      Charge balance
-                                       pe  =  -3.139      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  25°C)  = 498
-                          Density (g/cm³)  =   0.99747
+                                       pe  =  -3.138      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm,  25°C)  = 499
+                          Density (g/cm³)  =   0.99746
                                Volume (L)  =   1.00327
-                        Viscosity (mPa s)  =   0.89343
+                        Viscosity (mPa s)  =   0.89344
                         Activity of water  =   1.000
-                 Ionic strength (mol/kgw)  =   8.329e-03
+                 Ionic strength (mol/kgw)  =   8.355e-03
                        Mass of water (kg)  =   9.999e-01
-                 Total alkalinity (eq/kg)  =   6.080e-03
-                       Total CO2 (mol/kg)  =   1.259e-02
+                 Total alkalinity (eq/kg)  =   5.982e-03
+                       Total CO2 (mol/kg)  =   1.249e-02
                          Temperature (°C)  =  25.00
                            Pressure (atm)  =  1.10
                   Electrical balance (eq)  =  -1.216e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
                                Iterations  =  22
                                   Total H  = 1.110207e+02
-                                  Total O  = 5.553368e+01
+                                  Total O  = 5.553344e+01
 
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
    Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
-   H+              5.811e-07   5.340e-07    -6.236    -6.272    -0.037      0.00
-   OH-             2.088e-08   1.895e-08    -7.680    -7.722    -0.042     -4.04
+   H+              5.823e-07   5.351e-07    -6.235    -6.272    -0.037      0.00
+   OH-             2.084e-08   1.891e-08    -7.681    -7.723    -0.042     -4.04
    H2O             5.551e+01   9.997e-01     1.744    -0.000     0.000     18.07
 C(-4)         1.372e-03
    CH4             1.372e-03   1.374e-03    -2.863    -2.862     0.001     35.46
-C(4)          1.259e-02
+C(4)          1.249e-02
    CO2             6.509e-03   6.517e-03    -2.187    -2.186     0.001     34.43
-   HCO3-           5.951e-03   5.427e-03    -2.225    -2.265    -0.040     24.64
-   CaHCO3+         1.245e-04   1.137e-04    -3.905    -3.944    -0.039      9.72
-   CaCO3           1.312e-06   1.314e-06    -5.882    -5.881     0.001    -14.60
+   HCO3-           5.940e-03   5.416e-03    -2.226    -2.266    -0.040     24.64
+   CaHCO3+         3.812e-05   3.480e-05    -4.419    -4.458    -0.040    122.68
+   CaCO3           1.327e-06   1.329e-06    -5.877    -5.876     0.001    -14.60
    (CO2)2          7.781e-07   7.796e-07    -6.109    -6.108     0.001     68.87
-   CO3-2           6.893e-07   4.766e-07    -6.162    -6.322    -0.160     -3.70
-Ca            2.502e-03
-   Ca+2            2.376e-03   1.642e-03    -2.624    -2.785    -0.161    -17.95
-   CaHCO3+         1.245e-04   1.137e-04    -3.905    -3.944    -0.039      9.72
-   CaCO3           1.312e-06   1.314e-06    -5.882    -5.881     0.001    -14.60
-   CaOH+           5.610e-10   5.100e-10    -9.251    -9.292    -0.041     (0)  
+   CO3-2           6.869e-07   4.747e-07    -6.163    -6.324    -0.160     -3.70
+Ca            2.453e-03
+   Ca+2            2.414e-03   1.667e-03    -2.617    -2.778    -0.161    -17.95
+   CaHCO3+         3.812e-05   3.480e-05    -4.419    -4.458    -0.040    122.68
+   CaCO3           1.327e-06   1.329e-06    -5.877    -5.876     0.001    -14.60
+   CaOH+           5.685e-10   5.168e-10    -9.245    -9.287    -0.041     (0)  
 H(0)          7.648e-10
    H2              3.824e-10   3.831e-10    -9.417    -9.417     0.001     28.61
 N(-3)         1.076e-03
-   NH4+            1.075e-03   9.732e-04    -2.969    -3.012    -0.043     (0)  
-   NH3             1.036e-06   1.038e-06    -5.984    -5.984     0.001     (0)  
-N(0)          3.525e-06
-   N2              1.763e-06   1.766e-06    -5.754    -5.753     0.001     29.29
+   NH4+            1.075e-03   9.732e-04    -2.968    -3.012    -0.043     (0)  
+   NH3             1.034e-06   1.036e-06    -5.985    -5.984     0.001     (0)  
+N(0)          3.511e-06
+   N2              1.756e-06   1.759e-06    -5.756    -5.755     0.001     29.29
 N(3)          0.000e+00
-   NO2-            0.000e+00   0.000e+00   -62.132   -62.174    -0.043     25.02
+   NO2-            0.000e+00   0.000e+00   -62.133   -62.176    -0.043     25.02
 N(5)          0.000e+00
-   NO3-            0.000e+00   0.000e+00   -84.435   -84.478    -0.043     29.55
+   NO3-            0.000e+00   0.000e+00   -84.437   -84.480    -0.043     29.55
 O(0)          0.000e+00
    O2              0.000e+00   0.000e+00   -73.548   -73.547     0.001     30.40
 
@@ -923,8 +923,8 @@ O(0)          0.000e+00
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
-  Aragonite        -0.77     -9.11   -8.34  CaCO3
-  Calcite          -0.63     -9.11   -8.48  CaCO3
+  Aragonite        -0.77     -9.10   -8.34  CaCO3
+  Calcite          -0.62     -9.10   -8.48  CaCO3
   CH4(g)           -0.06     -2.86   -2.80  CH4	 Pressure   0.9 atm, phi 0.998
   CO2(g)           -0.72     -2.19   -1.47  CO2	 Pressure   0.2 atm, phi 0.994
   H2(g)            -6.32     -9.42   -3.10  H2
@@ -972,70 +972,70 @@ Component         log P           P    phi     Initial       Final       Delta
 CH4(g)            -0.11   7.773e-01  0.998   0.000e+00   1.489e-02   1.489e-02
 CO2(g)            -0.55   2.836e-01  0.994   0.000e+00   5.433e-03   5.433e-03
 H2O(g)            -1.50   3.161e-02  0.994   0.000e+00   6.054e-04   6.054e-04
-N2(g)             -2.13   7.474e-03  1.000   0.000e+00   1.432e-04   1.432e-04
+N2(g)             -2.13   7.467e-03  1.000   0.000e+00   1.430e-04   1.430e-04
 
 -----------------------------Solution composition------------------------------
 
 	Elements           Molality       Moles
 
-	C                 1.775e-02   1.775e-02
-	Ca                2.502e-03   2.502e-03
+	C                 1.765e-02   1.765e-02
+	Ca                2.453e-03   2.453e-03
 	N                 1.954e-03   1.954e-03
 
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.161      Charge balance
                                        pe  =  -3.000      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  25°C)  = 530
-                          Density (g/cm³)  =   0.99755
-                               Volume (L)  =   1.00337
-                        Viscosity (mPa s)  =   0.89375
+      Specific Conductance (µS/cm,  25°C)  = 532
+                          Density (g/cm³)  =   0.99754
+                               Volume (L)  =   1.00338
+                        Viscosity (mPa s)  =   0.89377
                         Activity of water  =   1.000
-                 Ionic strength (mol/kgw)  =   9.168e-03
+                 Ionic strength (mol/kgw)  =   9.214e-03
                        Mass of water (kg)  =   9.999e-01
-                 Total alkalinity (eq/kg)  =   6.948e-03
-                       Total CO2 (mol/kg)  =   1.653e-02
+                 Total alkalinity (eq/kg)  =   6.850e-03
+                       Total CO2 (mol/kg)  =   1.643e-02
                          Temperature (°C)  =  25.00
                            Pressure (atm)  =  1.10
                   Electrical balance (eq)  =  -1.216e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
                                Iterations  =  22
                                   Total H  = 1.110224e+02
-                                  Total O  = 5.554139e+01
+                                  Total O  = 5.554114e+01
 
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
    Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
-   H+              7.533e-07   6.901e-07    -6.123    -6.161    -0.038      0.00
-   OH-             1.623e-08   1.466e-08    -7.790    -7.834    -0.044     -4.04
+   H+              7.537e-07   6.903e-07    -6.123    -6.161    -0.038      0.00
+   OH-             1.622e-08   1.466e-08    -7.790    -7.834    -0.044     -4.04
    H2O             5.551e+01   9.996e-01     1.744    -0.000     0.000     18.07
 C(-4)         1.221e-03
    CH4             1.221e-03   1.224e-03    -2.913    -2.912     0.001     35.46
-C(4)          1.653e-02
+C(4)          1.643e-02
    CO2             9.579e-03   9.592e-03    -2.019    -2.018     0.001     34.43
-   HCO3-           6.804e-03   6.181e-03    -2.167    -2.209    -0.042     24.64
-   CaHCO3+         1.393e-04   1.267e-04    -3.856    -3.897    -0.041      9.72
+   HCO3-           6.803e-03   6.178e-03    -2.167    -2.209    -0.042     24.64
+   CaHCO3+         4.289e-05   3.901e-05    -4.368    -4.409    -0.041    122.69
    (CO2)2          1.685e-06   1.689e-06    -5.773    -5.772     0.001     68.87
-   CaCO3           1.131e-06   1.134e-06    -5.946    -5.946     0.001    -14.60
-   CO3-2           6.170e-07   4.201e-07    -6.210    -6.377    -0.167     -3.68
-Ca            2.502e-03
-   Ca+2            2.361e-03   1.607e-03    -2.627    -2.794    -0.167    -17.94
-   CaHCO3+         1.393e-04   1.267e-04    -3.856    -3.897    -0.041      9.72
-   CaCO3           1.131e-06   1.134e-06    -5.946    -5.946     0.001    -14.60
-   CaOH+           4.266e-10   3.862e-10    -9.370    -9.413    -0.043     (0)  
+   CaCO3           1.152e-06   1.155e-06    -5.938    -5.938     0.001    -14.60
+   CO3-2           6.171e-07   4.198e-07    -6.210    -6.377    -0.167     -3.68
+Ca            2.453e-03
+   Ca+2            2.409e-03   1.638e-03    -2.618    -2.786    -0.168    -17.94
+   CaHCO3+         4.289e-05   3.901e-05    -4.368    -4.409    -0.041    122.69
+   CaCO3           1.152e-06   1.155e-06    -5.938    -5.938     0.001    -14.60
+   CaOH+           4.347e-10   3.935e-10    -9.362    -9.405    -0.043     (0)  
 H(0)          6.743e-10
    H2              3.372e-10   3.379e-10    -9.472    -9.471     0.001     28.61
 N(-3)         1.944e-03
-   NH4+            1.942e-03   1.750e-03    -2.712    -2.757    -0.045     (0)  
+   NH4+            1.943e-03   1.750e-03    -2.712    -2.757    -0.045     (0)  
    NH3             1.442e-06   1.445e-06    -5.841    -5.840     0.001     (0)  
-N(0)          9.954e-06
-   N2              4.977e-06   4.988e-06    -5.303    -5.302     0.001     29.29
+N(0)          9.945e-06
+   N2              4.972e-06   4.983e-06    -5.303    -5.303     0.001     29.29
 N(3)          0.000e+00
-   NO2-            0.000e+00   0.000e+00   -61.934   -61.978    -0.045     25.03
+   NO2-            0.000e+00   0.000e+00   -61.934   -61.979    -0.045     25.03
 N(5)          0.000e+00
-   NO3-            0.000e+00   0.000e+00   -84.183   -84.227    -0.045     29.55
+   NO3-            0.000e+00   0.000e+00   -84.183   -84.228    -0.045     29.55
 O(0)          0.000e+00
    O2              0.000e+00   0.000e+00   -73.439   -73.438     0.001     30.40
 
@@ -1043,8 +1043,8 @@ O(0)          0.000e+00
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
-  Aragonite        -0.83     -9.17   -8.34  CaCO3
-  Calcite          -0.69     -9.17   -8.48  CaCO3
+  Aragonite        -0.83     -9.16   -8.34  CaCO3
+  Calcite          -0.68     -9.16   -8.48  CaCO3
   CH4(g)           -0.11     -2.91   -2.80  CH4	 Pressure   0.8 atm, phi 0.998
   CO2(g)           -0.55     -2.02   -1.47  CO2	 Pressure   0.3 atm, phi 0.994
   H2(g)            -6.37     -9.47   -3.10  H2
@@ -1092,70 +1092,70 @@ Component         log P           P    phi     Initial       Final       Delta
 CH4(g)            -0.17   6.819e-01  0.998   0.000e+00   3.152e-02   3.152e-02
 CO2(g)            -0.43   3.697e-01  0.994   0.000e+00   1.709e-02   1.709e-02
 H2O(g)            -1.50   3.162e-02  0.993   0.000e+00   1.462e-03   1.462e-03
-N2(g)             -1.77   1.682e-02  1.000   0.000e+00   7.776e-04   7.776e-04
+N2(g)             -1.77   1.683e-02  1.000   0.000e+00   7.780e-04   7.780e-04
 
 -----------------------------Solution composition------------------------------
 
 	Elements           Molality       Moles
 
-	C                 2.146e-02   2.146e-02
-	Ca                2.502e-03   2.502e-03
-	N                 2.925e-03   2.925e-03
+	C                 2.137e-02   2.136e-02
+	Ca                2.453e-03   2.453e-03
+	N                 2.924e-03   2.924e-03
 
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.101      Charge balance
                                        pe  =  -2.919      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  25°C)  = 566
-                          Density (g/cm³)  =   0.99763
+      Specific Conductance (µS/cm,  25°C)  = 568
+                          Density (g/cm³)  =   0.99762
                                Volume (L)  =   1.00348
-                        Viscosity (mPa s)  =   0.89411
+                        Viscosity (mPa s)  =   0.89414
                         Activity of water  =   1.000
-                 Ionic strength (mol/kgw)  =   1.009e-02
+                 Ionic strength (mol/kgw)  =   1.016e-02
                        Mass of water (kg)  =   9.999e-01
-                 Total alkalinity (eq/kg)  =   7.907e-03
-                       Total CO2 (mol/kg)  =   2.039e-02
+                 Total alkalinity (eq/kg)  =   7.808e-03
+                       Total CO2 (mol/kg)  =   2.029e-02
                          Temperature (°C)  =  25.00
                            Pressure (atm)  =  1.10
                   Electrical balance (eq)  =  -1.216e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
                                Iterations  =  20
                                   Total H  = 1.110249e+02
-                                  Total O  = 5.554922e+01
+                                  Total O  = 5.554898e+01
 
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
    Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
-   H+              8.686e-07   7.931e-07    -6.061    -6.101    -0.040      0.00
-   OH-             1.418e-08   1.276e-08    -7.848    -7.894    -0.046     -4.03
+   H+              8.681e-07   7.925e-07    -6.061    -6.101    -0.040      0.00
+   OH-             1.420e-08   1.277e-08    -7.848    -7.894    -0.046     -4.03
    H2O             5.551e+01   9.995e-01     1.744    -0.000     0.000     18.07
 C(-4)         1.071e-03
    CH4             1.071e-03   1.073e-03    -2.970    -2.969     0.001     35.46
-C(4)          2.039e-02
+C(4)          2.029e-02
    CO2             1.248e-02   1.250e-02    -1.904    -1.903     0.001     34.43
-   HCO3-           7.747e-03   7.009e-03    -2.111    -2.154    -0.043     24.65
-   CaHCO3+         1.550e-04   1.404e-04    -3.810    -3.853    -0.043      9.72
+   HCO3-           7.756e-03   7.015e-03    -2.110    -2.154    -0.044     24.65
+   CaHCO3+         4.799e-05   4.348e-05    -4.319    -4.362    -0.043    122.69
    (CO2)2          2.862e-06   2.869e-06    -5.543    -5.542     0.001     68.87
-   CaCO3           1.091e-06   1.093e-06    -5.962    -5.961     0.001    -14.60
-   CO3-2           6.187e-07   4.145e-07    -6.209    -6.382    -0.174     -3.66
-Ca            2.502e-03
-   Ca+2            2.346e-03   1.570e-03    -2.630    -2.804    -0.174    -17.93
-   CaHCO3+         1.550e-04   1.404e-04    -3.810    -3.853    -0.043      9.72
-   CaCO3           1.091e-06   1.093e-06    -5.962    -5.961     0.001    -14.60
-   CaOH+           3.643e-10   3.285e-10    -9.438    -9.484    -0.045     (0)  
+   CaCO3           1.119e-06   1.121e-06    -5.951    -5.950     0.001    -14.60
+   CO3-2           6.204e-07   4.152e-07    -6.207    -6.382    -0.174     -3.66
+Ca            2.453e-03
+   Ca+2            2.404e-03   1.608e-03    -2.619    -2.794    -0.175    -17.92
+   CaHCO3+         4.799e-05   4.348e-05    -4.319    -4.362    -0.043    122.69
+   CaCO3           1.119e-06   1.121e-06    -5.951    -5.950     0.001    -14.60
+   CaOH+           3.734e-10   3.365e-10    -9.428    -9.473    -0.045     (0)  
 H(0)          6.106e-10
    H2              3.053e-10   3.060e-10    -9.515    -9.514     0.001     28.61
-N(-3)         2.903e-03
-   NH4+            2.901e-03   2.601e-03    -2.537    -2.585    -0.047     (0)  
-   NH3             1.865e-06   1.869e-06    -5.729    -5.728     0.001     (0)  
-N(0)          2.240e-05
-   N2              1.120e-05   1.123e-05    -4.951    -4.950     0.001     29.29
+N(-3)         2.902e-03
+   NH4+            2.900e-03   2.600e-03    -2.538    -2.585    -0.047     (0)  
+   NH3             1.865e-06   1.870e-06    -5.729    -5.728     0.001     (0)  
+N(0)          2.241e-05
+   N2              1.121e-05   1.123e-05    -4.951    -4.950     0.001     29.29
 N(3)          0.000e+00
-   NO2-            0.000e+00   0.000e+00   -61.752   -61.798    -0.047     25.03
+   NO2-            0.000e+00   0.000e+00   -61.751   -61.798    -0.047     25.03
 N(5)          0.000e+00
-   NO3-            0.000e+00   0.000e+00   -83.958   -84.004    -0.047     29.55
+   NO3-            0.000e+00   0.000e+00   -83.957   -84.004    -0.047     29.56
 O(0)          0.000e+00
    O2              0.000e+00   0.000e+00   -73.353   -73.352     0.001     30.40
 
@@ -1163,8 +1163,8 @@ O(0)          0.000e+00
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
-  Aragonite        -0.85     -9.19   -8.34  CaCO3
-  Calcite          -0.71     -9.19   -8.48  CaCO3
+  Aragonite        -0.84     -9.18   -8.34  CaCO3
+  Calcite          -0.70     -9.18   -8.48  CaCO3
   CH4(g)           -0.17     -2.97   -2.80  CH4	 Pressure   0.7 atm, phi 0.998
   CO2(g)           -0.43     -1.90   -1.47  CO2	 Pressure   0.4 atm, phi 0.994
   H2(g)            -6.41     -9.51   -3.10  H2
@@ -1212,66 +1212,66 @@ Component         log P           P    phi     Initial       Final       Delta
 CH4(g)            -0.21   6.176e-01  0.998   0.000e+00   6.350e-02   6.350e-02
 CO2(g)            -0.37   4.254e-01  0.994   0.000e+00   4.373e-02   4.373e-02
 H2O(g)            -1.50   3.163e-02  0.993   0.000e+00   3.252e-03   3.252e-03
-N2(g)             -1.60   2.536e-02  1.001   0.000e+00   2.607e-03   2.607e-03
+N2(g)             -1.60   2.537e-02  1.001   0.000e+00   2.608e-03   2.608e-03
 
 -----------------------------Solution composition------------------------------
 
 	Elements           Molality       Moles
 
-	C                 2.384e-02   2.384e-02
-	Ca                2.502e-03   2.502e-03
-	N                 3.536e-03   3.535e-03
+	C                 2.374e-02   2.374e-02
+	Ca                2.453e-03   2.453e-03
+	N                 3.533e-03   3.533e-03
 
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.071      Charge balance
-                                       pe  =  -2.875      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  25°C)  = 588
-                          Density (g/cm³)  =   0.99768
+                                       pe  =  -2.876      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm,  25°C)  = 591
+                          Density (g/cm³)  =   0.99767
                                Volume (L)  =   1.00356
-                        Viscosity (mPa s)  =   0.89434
+                        Viscosity (mPa s)  =   0.89437
                         Activity of water  =   0.999
-                 Ionic strength (mol/kgw)  =   1.067e-02
+                 Ionic strength (mol/kgw)  =   1.075e-02
                        Mass of water (kg)  =   9.999e-01
-                 Total alkalinity (eq/kg)  =   8.506e-03
-                       Total CO2 (mol/kg)  =   2.287e-02
+                 Total alkalinity (eq/kg)  =   8.406e-03
+                       Total CO2 (mol/kg)  =   2.277e-02
                          Temperature (°C)  =  25.00
                            Pressure (atm)  =  1.10
                   Electrical balance (eq)  =  -1.216e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
                                Iterations  =  21
                                   Total H  = 1.110282e+02
-                                  Total O  = 5.555515e+01
+                                  Total O  = 5.555490e+01
 
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
    Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
-   H+              9.328e-07   8.501e-07    -6.030    -6.071    -0.040      0.00
-   OH-             1.327e-08   1.190e-08    -7.877    -7.924    -0.047     -4.03
+   H+              9.319e-07   8.490e-07    -6.031    -6.071    -0.040      0.00
+   OH-             1.329e-08   1.192e-08    -7.877    -7.924    -0.047     -4.03
    H2O             5.551e+01   9.995e-01     1.744    -0.000     0.000     18.07
 C(-4)         9.699e-04
    CH4             9.699e-04   9.723e-04    -3.013    -3.012     0.001     35.46
-C(4)          2.287e-02
+C(4)          2.277e-02
    CO2             1.436e-02   1.439e-02    -1.843    -1.842     0.001     34.43
-   HCO3-           8.337e-03   7.524e-03    -2.079    -2.124    -0.045     24.65
-   CaHCO3+         1.645e-04   1.487e-04    -3.784    -3.828    -0.044      9.73
+   HCO3-           8.350e-03   7.534e-03    -2.078    -2.123    -0.045     24.65
+   CaHCO3+         5.109e-05   4.618e-05    -4.292    -4.336    -0.044    122.69
    (CO2)2          3.789e-06   3.799e-06    -5.421    -5.420     0.001     68.87
-   CaCO3           1.078e-06   1.080e-06    -5.967    -5.966     0.001    -14.60
-   CO3-2           6.257e-07   4.152e-07    -6.204    -6.382    -0.178     -3.65
-Ca            2.502e-03
-   Ca+2            2.336e-03   1.549e-03    -2.631    -2.810    -0.178    -17.92
-   CaHCO3+         1.645e-04   1.487e-04    -3.784    -3.828    -0.044      9.73
-   CaCO3           1.078e-06   1.080e-06    -5.967    -5.966     0.001    -14.60
-   CaOH+           3.362e-10   3.023e-10    -9.473    -9.520    -0.046     (0)  
-H(0)          5.751e-10
+   CaCO3           1.109e-06   1.112e-06    -5.955    -5.954     0.001    -14.60
+   CO3-2           6.280e-07   4.162e-07    -6.202    -6.381    -0.179     -3.65
+Ca            2.453e-03
+   Ca+2            2.401e-03   1.590e-03    -2.620    -2.799    -0.179    -17.92
+   CaHCO3+         5.109e-05   4.618e-05    -4.292    -4.336    -0.044    122.69
+   CaCO3           1.109e-06   1.112e-06    -5.955    -5.954     0.001    -14.60
+   CaOH+           3.456e-10   3.106e-10    -9.461    -9.508    -0.046     (0)  
+H(0)          5.750e-10
    H2              2.875e-10   2.882e-10    -9.541    -9.540     0.001     28.61
-N(-3)         3.502e-03
-   NH4+            3.500e-03   3.130e-03    -2.456    -2.505    -0.049     (0)  
+N(-3)         3.500e-03
+   NH4+            3.498e-03   3.126e-03    -2.456    -2.505    -0.049     (0)  
    NH3             2.093e-06   2.098e-06    -5.679    -5.678     0.001     (0)  
-N(0)          3.377e-05
-   N2              1.689e-05   1.693e-05    -4.772    -4.771     0.001     29.29
+N(0)          3.379e-05
+   N2              1.689e-05   1.694e-05    -4.772    -4.771     0.001     29.29
 N(3)          0.000e+00
    NO2-            0.000e+00   0.000e+00   -61.652   -61.700    -0.048     25.03
 N(5)          0.000e+00
@@ -1283,8 +1283,8 @@ O(0)          0.000e+00
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
-  Aragonite        -0.86     -9.19   -8.34  CaCO3
-  Calcite          -0.71     -9.19   -8.48  CaCO3
+  Aragonite        -0.84     -9.18   -8.34  CaCO3
+  Calcite          -0.70     -9.18   -8.48  CaCO3
   CH4(g)           -0.21     -3.01   -2.80  CH4	 Pressure   0.6 atm, phi 0.998
   CO2(g)           -0.37     -1.84   -1.47  CO2	 Pressure   0.4 atm, phi 0.994
   H2(g)            -6.44     -9.54   -3.10  H2
@@ -1332,70 +1332,70 @@ Component         log P           P    phi     Initial       Final       Delta
 CH4(g)            -0.24   5.807e-01  0.998   0.000e+00   1.292e-01   1.292e-01
 CO2(g)            -0.34   4.570e-01  0.994   0.000e+00   1.017e-01   1.017e-01
 H2O(g)            -1.50   3.163e-02  0.993   0.000e+00   7.039e-03   7.039e-03
-N2(g)             -1.51   3.067e-02  1.001   0.000e+00   6.826e-03   6.826e-03
+N2(g)             -1.51   3.068e-02  1.001   0.000e+00   6.827e-03   6.827e-03
 
 -----------------------------Solution composition------------------------------
 
 	Elements           Molality       Moles
 
-	C                 2.516e-02   2.516e-02
-	Ca                2.502e-03   2.502e-03
-	N                 3.849e-03   3.849e-03
+	C                 2.506e-02   2.506e-02
+	Ca                2.453e-03   2.453e-03
+	N                 3.846e-03   3.845e-03
 
 ----------------------------Description of solution----------------------------
 
-                                       pH  =   6.054      Charge balance
-                                       pe  =  -2.852      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  25°C)  = 599
-                          Density (g/cm³)  =   0.99771
-                               Volume (L)  =   1.00364
-                        Viscosity (mPa s)  =   0.89445
+                                       pH  =   6.055      Charge balance
+                                       pe  =  -2.853      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm,  25°C)  = 602
+                          Density (g/cm³)  =   0.99770
+                               Volume (L)  =   1.00365
+                        Viscosity (mPa s)  =   0.89448
                         Activity of water  =   0.999
-                 Ionic strength (mol/kgw)  =   1.097e-02
+                 Ionic strength (mol/kgw)  =   1.105e-02
                        Mass of water (kg)  =   9.999e-01
-                 Total alkalinity (eq/kg)  =   8.812e-03
-                       Total CO2 (mol/kg)  =   2.425e-02
+                 Total alkalinity (eq/kg)  =   8.711e-03
+                       Total CO2 (mol/kg)  =   2.415e-02
                          Temperature (°C)  =  25.00
                            Pressure (atm)  =  1.10
                   Electrical balance (eq)  =  -1.216e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
                                Iterations  =  20
                                   Total H  = 1.110340e+02
-                                  Total O  = 5.556044e+01
+                                  Total O  = 5.556019e+01
 
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
    Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
-   H+              9.693e-07   8.824e-07    -6.014    -6.054    -0.041      0.00
-   OH-             1.280e-08   1.147e-08    -7.893    -7.941    -0.048     -4.03
+   H+              9.682e-07   8.811e-07    -6.014    -6.055    -0.041      0.00
+   OH-             1.282e-08   1.148e-08    -7.892    -7.940    -0.048     -4.03
    H2O             5.551e+01   9.995e-01     1.744    -0.000     0.000     18.07
 C(-4)         9.119e-04
    CH4             9.119e-04   9.142e-04    -3.040    -3.039     0.001     35.46
-C(4)          2.425e-02
+C(4)          2.415e-02
    CO2             1.543e-02   1.546e-02    -1.812    -1.811     0.001     34.43
-   HCO3-           8.638e-03   7.787e-03    -2.064    -2.109    -0.045     24.65
-   CaHCO3+         1.693e-04   1.529e-04    -3.771    -3.816    -0.044      9.73
+   HCO3-           8.653e-03   7.798e-03    -2.063    -2.108    -0.045     24.65
+   CaHCO3+         5.266e-05   4.754e-05    -4.279    -4.323    -0.044    122.69
    (CO2)2          4.373e-06   4.384e-06    -5.359    -5.358     0.001     68.87
-   CaCO3           1.067e-06   1.070e-06    -5.972    -5.971     0.001    -14.60
-   CO3-2           6.268e-07   4.139e-07    -6.203    -6.383    -0.180     -3.65
-Ca            2.502e-03
-   Ca+2            2.331e-03   1.539e-03    -2.632    -2.813    -0.181    -17.91
-   CaHCO3+         1.693e-04   1.529e-04    -3.771    -3.816    -0.044      9.73
-   CaCO3           1.067e-06   1.070e-06    -5.972    -5.971     0.001    -14.60
-   CaOH+           3.220e-10   2.892e-10    -9.492    -9.539    -0.047     (0)  
+   CaCO3           1.100e-06   1.103e-06    -5.959    -5.958     0.001    -14.60
+   CO3-2           6.294e-07   4.151e-07    -6.201    -6.382    -0.181     -3.65
+Ca            2.453e-03
+   Ca+2            2.399e-03   1.581e-03    -2.620    -2.801    -0.181    -17.91
+   CaHCO3+         5.266e-05   4.754e-05    -4.279    -4.323    -0.044    122.69
+   CaCO3           1.100e-06   1.103e-06    -5.959    -5.958     0.001    -14.60
+   CaOH+           3.315e-10   2.977e-10    -9.479    -9.526    -0.047     (0)  
 H(0)          5.562e-10
    H2              2.781e-10   2.788e-10    -9.556    -9.555     0.001     28.61
-N(-3)         3.808e-03
-   NH4+            3.806e-03   3.399e-03    -2.420    -2.469    -0.049     (0)  
-   NH3             2.189e-06   2.195e-06    -5.660    -5.659     0.001     (0)  
-N(0)          4.085e-05
-   N2              2.042e-05   2.048e-05    -4.690    -4.689     0.001     29.29
+N(-3)         3.805e-03
+   NH4+            3.803e-03   3.394e-03    -2.420    -2.469    -0.049     (0)  
+   NH3             2.190e-06   2.195e-06    -5.660    -5.659     0.001     (0)  
+N(0)          4.086e-05
+   N2              2.043e-05   2.048e-05    -4.690    -4.689     0.001     29.29
 N(3)          0.000e+00
-   NO2-            0.000e+00   0.000e+00   -61.605   -61.653    -0.048     25.04
+   NO2-            0.000e+00   0.000e+00   -61.604   -61.653    -0.049     25.04
 N(5)          0.000e+00
-   NO3-            0.000e+00   0.000e+00   -83.771   -83.819    -0.048     29.56
+   NO3-            0.000e+00   0.000e+00   -83.770   -83.818    -0.049     29.56
 O(0)          0.000e+00
    O2              0.000e+00   0.000e+00   -73.272   -73.271     0.001     30.40
 
@@ -1403,8 +1403,8 @@ O(0)          0.000e+00
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
-  Aragonite        -0.86     -9.20   -8.34  CaCO3
-  Calcite          -0.72     -9.20   -8.48  CaCO3
+  Aragonite        -0.85     -9.18   -8.34  CaCO3
+  Calcite          -0.70     -9.18   -8.48  CaCO3
   CH4(g)           -0.24     -3.04   -2.80  CH4	 Pressure   0.6 atm, phi 0.998
   CO2(g)           -0.34     -1.81   -1.47  CO2	 Pressure   0.5 atm, phi 0.994
   H2(g)            -6.45     -9.55   -3.10  H2
@@ -1458,64 +1458,64 @@ N2(g)             -1.48   3.341e-02  1.001   0.000e+00   1.550e-02   1.550e-02
 
 	Elements           Molality       Moles
 
-	C                 2.581e-02   2.581e-02
-	Ca                2.502e-03   2.502e-03
-	N                 3.996e-03   3.996e-03
+	C                 2.571e-02   2.571e-02
+	Ca                2.453e-03   2.453e-03
+	N                 3.992e-03   3.992e-03
 
 ----------------------------Description of solution----------------------------
 
-                                       pH  =   6.046      Charge balance
-                                       pe  =  -2.840      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  25°C)  = 605
-                          Density (g/cm³)  =   0.99772
+                                       pH  =   6.047      Charge balance
+                                       pe  =  -2.841      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm,  25°C)  = 608
+                          Density (g/cm³)  =   0.99771
                                Volume (L)  =   1.00376
-                        Viscosity (mPa s)  =   0.89450
+                        Viscosity (mPa s)  =   0.89454
                         Activity of water  =   0.999
-                 Ionic strength (mol/kgw)  =   1.111e-02
+                 Ionic strength (mol/kgw)  =   1.119e-02
                        Mass of water (kg)  =   1.000e+00
-                 Total alkalinity (eq/kg)  =   8.955e-03
-                       Total CO2 (mol/kg)  =   2.493e-02
+                 Total alkalinity (eq/kg)  =   8.853e-03
+                       Total CO2 (mol/kg)  =   2.483e-02
                          Temperature (°C)  =  25.00
                            Pressure (atm)  =  1.10
                   Electrical balance (eq)  =  -1.216e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  27
+                               Iterations  =  26
                                   Total H  = 1.110450e+02
-                                  Total O  = 5.556719e+01
+                                  Total O  = 5.556694e+01
 
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
    Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
-   H+              9.882e-07   8.992e-07    -6.005    -6.046    -0.041      0.00
-   OH-             1.256e-08   1.125e-08    -7.901    -7.949    -0.048     -4.03
+   H+              9.870e-07   8.978e-07    -6.006    -6.047    -0.041      0.00
+   OH-             1.259e-08   1.127e-08    -7.900    -7.948    -0.048     -4.03
    H2O             5.551e+01   9.995e-01     1.744    -0.000     0.000     18.07
 C(-4)         8.824e-04
-   CH4             8.824e-04   8.847e-04    -3.054    -3.053     0.001     35.46
-C(4)          2.493e-02
+   CH4             8.824e-04   8.846e-04    -3.054    -3.053     0.001     35.46
+C(4)          2.483e-02
    CO2             1.597e-02   1.600e-02    -1.797    -1.796     0.001     34.43
-   HCO3-           8.779e-03   7.909e-03    -2.057    -2.102    -0.045     24.65
-   CaHCO3+         1.715e-04   1.548e-04    -3.766    -3.810    -0.045      9.73
+   HCO3-           8.795e-03   7.921e-03    -2.056    -2.101    -0.045     24.65
+   CaHCO3+         5.338e-05   4.816e-05    -4.273    -4.317    -0.045    122.69
    (CO2)2          4.685e-06   4.697e-06    -5.329    -5.328     0.001     68.87
-   CaCO3           1.060e-06   1.063e-06    -5.975    -5.974     0.001    -14.60
-   CO3-2           6.261e-07   4.125e-07    -6.203    -6.385    -0.181     -3.65
-Ca            2.502e-03
-   Ca+2            2.329e-03   1.534e-03    -2.633    -2.814    -0.181    -17.91
-   CaHCO3+         1.715e-04   1.548e-04    -3.766    -3.810    -0.045      9.73
-   CaCO3           1.060e-06   1.063e-06    -5.975    -5.974     0.001    -14.60
-   CaOH+           3.152e-10   2.829e-10    -9.501    -9.548    -0.047     (0)  
+   CaCO3           1.093e-06   1.096e-06    -5.961    -5.960     0.001    -14.60
+   CO3-2           6.288e-07   4.138e-07    -6.201    -6.383    -0.182     -3.64
+Ca            2.453e-03
+   Ca+2            2.398e-03   1.577e-03    -2.620    -2.802    -0.182    -17.91
+   CaHCO3+         5.338e-05   4.816e-05    -4.273    -4.317    -0.045    122.69
+   CaCO3           1.093e-06   1.096e-06    -5.961    -5.960     0.001    -14.60
+   CaOH+           3.247e-10   2.913e-10    -9.489    -9.536    -0.047     (0)  
 H(0)          5.469e-10
    H2              2.734e-10   2.741e-10    -9.563    -9.562     0.001     28.61
-N(-3)         3.952e-03
-   NH4+            3.949e-03   3.524e-03    -2.403    -2.453    -0.049     (0)  
-   NH3             2.228e-06   2.233e-06    -5.652    -5.651     0.001     (0)  
+N(-3)         3.947e-03
+   NH4+            3.945e-03   3.519e-03    -2.404    -2.454    -0.050     (0)  
+   NH3             2.228e-06   2.234e-06    -5.652    -5.651     0.001     (0)  
 N(0)          4.449e-05
-   N2              2.224e-05   2.230e-05    -4.653    -4.652     0.001     29.29
+   N2              2.225e-05   2.230e-05    -4.653    -4.652     0.001     29.29
 N(3)          0.000e+00
-   NO2-            0.000e+00   0.000e+00   -61.583   -61.632    -0.049     25.04
+   NO2-            0.000e+00   0.000e+00   -61.583   -61.631    -0.049     25.04
 N(5)          0.000e+00
-   NO3-            0.000e+00   0.000e+00   -83.742   -83.790    -0.049     29.56
+   NO3-            0.000e+00   0.000e+00   -83.741   -83.790    -0.049     29.56
 O(0)          0.000e+00
    O2              0.000e+00   0.000e+00   -73.258   -73.256     0.001     30.40
 
@@ -1523,8 +1523,8 @@ O(0)          0.000e+00
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
-  Aragonite        -0.86     -9.20   -8.34  CaCO3
-  Calcite          -0.72     -9.20   -8.48  CaCO3
+  Aragonite        -0.85     -9.19   -8.34  CaCO3
+  Calcite          -0.71     -9.19   -8.48  CaCO3
   CH4(g)           -0.25     -3.05   -2.80  CH4	 Pressure   0.6 atm, phi 0.998
   CO2(g)           -0.33     -1.80   -1.47  CO2	 Pressure   0.5 atm, phi 0.994
   H2(g)            -6.46     -9.56   -3.10  H2
@@ -1578,64 +1578,64 @@ N2(g)             -1.46   3.477e-02  1.001   0.000e+00   3.297e-02   3.297e-02
 
 	Elements           Molality       Moles
 
-	C                 2.614e-02   2.614e-02
-	Ca                2.501e-03   2.502e-03
-	N                 4.066e-03   4.067e-03
+	C                 2.603e-02   2.604e-02
+	Ca                2.452e-03   2.453e-03
+	N                 4.062e-03   4.063e-03
 
 ----------------------------Description of solution----------------------------
 
-                                       pH  =   6.042      Charge balance
-                                       pe  =  -2.834      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  25°C)  = 607
-                          Density (g/cm³)  =   0.99773
-                               Volume (L)  =   1.00396
-                        Viscosity (mPa s)  =   0.89453
+                                       pH  =   6.043      Charge balance
+                                       pe  =  -2.835      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm,  25°C)  = 610
+                          Density (g/cm³)  =   0.99772
+                               Volume (L)  =   1.00397
+                        Viscosity (mPa s)  =   0.89456
                         Activity of water  =   0.999
-                 Ionic strength (mol/kgw)  =   1.117e-02
+                 Ionic strength (mol/kgw)  =   1.126e-02
                        Mass of water (kg)  =   1.000e+00
-                 Total alkalinity (eq/kg)  =   9.022e-03
-                       Total CO2 (mol/kg)  =   2.527e-02
+                 Total alkalinity (eq/kg)  =   8.920e-03
+                       Total CO2 (mol/kg)  =   2.517e-02
                          Temperature (°C)  =  25.00
                            Pressure (atm)  =  1.10
                   Electrical balance (eq)  =  -1.216e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
                                Iterations  =  24
                                   Total H  = 1.110669e+02
-                                  Total O  = 5.557876e+01
+                                  Total O  = 5.557851e+01
 
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
    Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
-   H+              9.978e-07   9.078e-07    -6.001    -6.042    -0.041      0.00
-   OH-             1.245e-08   1.114e-08    -7.905    -7.953    -0.048     -4.03
+   H+              9.966e-07   9.064e-07    -6.001    -6.043    -0.041      0.00
+   OH-             1.247e-08   1.116e-08    -7.904    -7.952    -0.048     -4.03
    H2O             5.551e+01   9.994e-01     1.744    -0.000     0.000     18.07
-C(-4)         8.677e-04
-   CH4             8.677e-04   8.699e-04    -3.062    -3.061     0.001     35.46
-C(4)          2.527e-02
+C(-4)         8.676e-04
+   CH4             8.676e-04   8.699e-04    -3.062    -3.061     0.001     35.46
+C(4)          2.517e-02
    CO2             1.624e-02   1.627e-02    -1.789    -1.789     0.001     34.43
-   HCO3-           8.845e-03   7.967e-03    -2.053    -2.099    -0.045     24.65
-   CaHCO3+         1.725e-04   1.556e-04    -3.763    -3.808    -0.045      9.73
+   HCO3-           8.862e-03   7.979e-03    -2.052    -2.098    -0.046     24.65
+   CaHCO3+         5.371e-05   4.845e-05    -4.270    -4.315    -0.045    122.69
    (CO2)2          4.845e-06   4.858e-06    -5.315    -5.314     0.001     68.87
-   CaCO3           1.056e-06   1.059e-06    -5.976    -5.975     0.001    -14.60
-   CO3-2           6.254e-07   4.116e-07    -6.204    -6.385    -0.182     -3.64
-Ca            2.501e-03
-   Ca+2            2.328e-03   1.531e-03    -2.633    -2.815    -0.182    -17.91
-   CaHCO3+         1.725e-04   1.556e-04    -3.763    -3.808    -0.045      9.73
-   CaCO3           1.056e-06   1.059e-06    -5.976    -5.975     0.001    -14.60
-   CaOH+           3.118e-10   2.797e-10    -9.506    -9.553    -0.047     (0)  
+   CaCO3           1.090e-06   1.092e-06    -5.963    -5.962     0.001    -14.60
+   CO3-2           6.281e-07   4.129e-07    -6.202    -6.384    -0.182     -3.64
+Ca            2.452e-03
+   Ca+2            2.397e-03   1.575e-03    -2.620    -2.803    -0.183    -17.91
+   CaHCO3+         5.371e-05   4.845e-05    -4.270    -4.315    -0.045    122.69
+   CaCO3           1.090e-06   1.092e-06    -5.963    -5.962     0.001    -14.60
+   CaOH+           3.213e-10   2.882e-10    -9.493    -9.540    -0.047     (0)  
 H(0)          5.423e-10
    H2              2.711e-10   2.718e-10    -9.567    -9.566     0.001     28.61
-N(-3)         4.020e-03
-   NH4+            4.018e-03   3.584e-03    -2.396    -2.446    -0.050     (0)  
+N(-3)         4.016e-03
+   NH4+            4.014e-03   3.579e-03    -2.396    -2.446    -0.050     (0)  
    NH3             2.244e-06   2.250e-06    -5.649    -5.648     0.001     (0)  
-N(0)          4.630e-05
+N(0)          4.631e-05
    N2              2.315e-05   2.321e-05    -4.635    -4.634     0.001     29.29
 N(3)          0.000e+00
-   NO2-            0.000e+00   0.000e+00   -61.573   -61.622    -0.049     25.04
+   NO2-            0.000e+00   0.000e+00   -61.572   -61.621    -0.049     25.04
 N(5)          0.000e+00
-   NO3-            0.000e+00   0.000e+00   -83.728   -83.777    -0.049     29.56
+   NO3-            0.000e+00   0.000e+00   -83.727   -83.776    -0.049     29.56
 O(0)          0.000e+00
    O2              0.000e+00   0.000e+00   -73.250   -73.249     0.001     30.40
 
@@ -1643,8 +1643,8 @@ O(0)          0.000e+00
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
-  Aragonite        -0.86     -9.20   -8.34  CaCO3
-  Calcite          -0.72     -9.20   -8.48  CaCO3
+  Aragonite        -0.85     -9.19   -8.34  CaCO3
+  Calcite          -0.71     -9.19   -8.48  CaCO3
   CH4(g)           -0.26     -3.06   -2.80  CH4	 Pressure   0.6 atm, phi 0.998
   CO2(g)           -0.32     -1.79   -1.47  CO2	 Pressure   0.5 atm, phi 0.994
   H2(g)            -6.46     -9.57   -3.10  H2
@@ -1709,7 +1709,7 @@ Total pressure:  0.06      atmospheres
                                             ----------------------------------
 Component                log P           P     Initial       Final       Delta
 
-CH4(g)                  -21.55   2.803e-22   2.657e-22   2.657e-22   0.000e+00
+CH4(g)                  -21.55   2.810e-22   2.664e-22   2.664e-22   0.000e+00
 CO2(g)                   -1.50   3.162e-02   2.997e-02   2.997e-02   0.000e+00
 H2O(g)                   -1.50   3.141e-02   2.977e-02   2.977e-02   0.000e+00
 N2(g)                   -99.99   0.000e+00   0.000e+00   0.000e+00   0.000e+00
@@ -1755,73 +1755,73 @@ Total pressure:  0.06      atmospheres          (Peng-Robinson calculation)
                                             ----------------------------------
 Component         log P           P    phi     Initial       Final       Delta
 
-CH4(g)            -3.26   5.527e-04  1.000   2.657e-22   5.242e-04   5.242e-04
-CO2(g)            -1.49   3.208e-02  1.000   2.997e-02   3.042e-02   4.563e-04
+CH4(g)            -3.26   5.527e-04  1.000   2.664e-22   5.242e-04   5.242e-04
+CO2(g)            -1.49   3.208e-02  1.000   2.997e-02   3.042e-02   4.562e-04
 H2O(g)            -1.50   3.144e-02  0.999   2.977e-02   2.982e-02   4.337e-05
-N2(g)             -4.45   3.524e-05  1.000   0.000e+00   3.342e-05   3.342e-05
+N2(g)             -4.45   3.523e-05  1.000   0.000e+00   3.341e-05   3.341e-05
 
 -----------------------------Solution composition------------------------------
 
 	Elements           Molality       Moles
 
-	C                 6.089e-03   6.089e-03
-	Ca                2.502e-03   2.502e-03
-	N                 3.156e-06   3.156e-06
+	C                 5.992e-03   5.992e-03
+	Ca                2.453e-03   2.453e-03
+	N                 3.171e-06   3.171e-06
 
 ----------------------------Description of solution----------------------------
 
-                                       pH  =   6.965      Charge balance
-                                       pe  =  -3.529      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  25°C)  = 458
-                          Density (g/cm³)  =   0.99734
+                                       pH  =   6.963      Charge balance
+                                       pe  =  -3.527      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm,  25°C)  = 457
+                          Density (g/cm³)  =   0.99733
                                Volume (L)  =   1.00308
-                        Viscosity (mPa s)  =   0.89303
+                        Viscosity (mPa s)  =   0.89304
                         Activity of water  =   1.000
-                 Ionic strength (mol/kgw)  =   7.285e-03
+                 Ionic strength (mol/kgw)  =   7.284e-03
                        Mass of water (kg)  =   1.000e+00
-                 Total alkalinity (eq/kg)  =   5.007e-03
-                       Total CO2 (mol/kg)  =   6.089e-03
+                 Total alkalinity (eq/kg)  =   4.909e-03
+                       Total CO2 (mol/kg)  =   5.991e-03
                          Temperature (°C)  =  25.00
                            Pressure (atm)  =  0.06
                   Electrical balance (eq)  =  -1.216e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
                                Iterations  =  25
                                   Total H  = 1.110125e+02
-                                  Total O  = 5.552090e+01
+                                  Total O  = 5.552066e+01
 
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
    Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
-   H+              1.174e-07   1.084e-07    -6.930    -6.965    -0.035      0.00
-   OH-             1.023e-07   9.337e-08    -6.990    -7.030    -0.040     -4.05
+   H+              1.180e-07   1.089e-07    -6.928    -6.963    -0.035      0.00
+   OH-             1.018e-07   9.291e-08    -6.992    -7.032    -0.040     -4.05
    H2O             5.551e+01   9.999e-01     1.744    -0.000     0.000     18.07
 C(-4)         8.710e-07
    CH4             8.710e-07   8.724e-07    -6.060    -6.059     0.001     35.45
-C(4)          6.089e-03
-   HCO3-           4.885e-03   4.478e-03    -2.311    -2.349    -0.038     24.63
+C(4)          5.991e-03
+   HCO3-           4.861e-03   4.455e-03    -2.313    -2.351    -0.038     24.63
    CO2             1.090e-03   1.091e-03    -2.963    -2.962     0.000     34.43
-   CaHCO3+         1.050e-04   9.638e-05    -3.979    -4.016    -0.037      9.71
+   CaHCO3+         3.191e-05   2.929e-05    -4.496    -4.533    -0.037    122.68
    CaCO3           5.482e-06   5.491e-06    -5.261    -5.260     0.001    -14.61
-   CO3-2           2.745e-06   1.938e-06    -5.562    -5.713    -0.151     -3.73
+   CO3-2           2.717e-06   1.918e-06    -5.566    -5.717    -0.151     -3.73
    (CO2)2          2.182e-08   2.186e-08    -7.661    -7.660     0.001     68.87
-Ca            2.502e-03
-   Ca+2            2.391e-03   1.687e-03    -2.621    -2.773    -0.152    -17.98
-   CaHCO3+         1.050e-04   9.638e-05    -3.979    -4.016    -0.037      9.71
+Ca            2.453e-03
+   Ca+2            2.416e-03   1.704e-03    -2.617    -2.769    -0.152    -17.98
+   CaHCO3+         3.191e-05   2.929e-05    -4.496    -4.533    -0.037    122.68
    CaCO3           5.482e-06   5.491e-06    -5.261    -5.260     0.001    -14.61
-   CaOH+           2.825e-09   2.583e-09    -8.549    -8.588    -0.039     (0)  
+   CaOH+           2.840e-09   2.596e-09    -8.547    -8.586    -0.039     (0)  
 H(0)          1.898e-10
    H2              9.492e-11   9.508e-11   -10.023   -10.022     0.001     28.61
-N(-3)         3.109e-06
-   NH4+            3.094e-06   2.817e-06    -5.509    -5.550    -0.041     (0)  
+N(-3)         3.124e-06
+   NH4+            3.109e-06   2.831e-06    -5.507    -5.548    -0.041     (0)  
    NH3             1.479e-08   1.481e-08    -7.830    -7.829     0.001     (0)  
-N(0)          4.697e-08
+N(0)          4.695e-08
    N2              2.348e-08   2.352e-08    -7.629    -7.629     0.001     29.29
 N(3)          0.000e+00
-   NO2-            0.000e+00   0.000e+00   -61.471   -61.511    -0.040     25.02
+   NO2-            0.000e+00   0.000e+00   -61.474   -61.514    -0.040     25.02
 N(5)          0.000e+00
-   NO3-            0.000e+00   0.000e+00   -83.169   -83.210    -0.040     29.54
+   NO3-            0.000e+00   0.000e+00   -83.172   -83.212    -0.040     29.54
 O(0)          0.000e+00
    O2              0.000e+00   0.000e+00   -72.337   -72.336     0.001     30.40
 
@@ -1875,73 +1875,73 @@ Total pressure:  0.07      atmospheres          (Peng-Robinson calculation)
                                             ----------------------------------
 Component         log P           P    phi     Initial       Final       Delta
 
-CH4(g)            -2.96   1.106e-03  1.000   2.657e-22   1.049e-03   1.049e-03
+CH4(g)            -2.96   1.106e-03  1.000   2.664e-22   1.049e-03   1.049e-03
 CO2(g)            -1.49   3.256e-02  1.000   2.997e-02   3.088e-02   9.119e-04
 H2O(g)            -1.50   3.144e-02  0.999   2.977e-02   2.982e-02   4.366e-05
-N2(g)             -4.15   7.072e-05  1.000   0.000e+00   6.707e-05   6.707e-05
+N2(g)             -4.15   7.071e-05  1.000   0.000e+00   6.706e-05   6.706e-05
 
 -----------------------------Solution composition------------------------------
 
 	Elements           Molality       Moles
 
-	C                 6.109e-03   6.109e-03
-	Ca                2.502e-03   2.502e-03
-	N                 5.856e-06   5.855e-06
+	C                 6.012e-03   6.012e-03
+	Ca                2.453e-03   2.453e-03
+	N                 5.884e-06   5.883e-06
 
 ----------------------------Description of solution----------------------------
 
-                                       pH  =   6.959      Charge balance
-                                       pe  =  -3.560      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  25°C)  = 458
-                          Density (g/cm³)  =   0.99734
+                                       pH  =   6.957      Charge balance
+                                       pe  =  -3.558      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm,  25°C)  = 457
+                          Density (g/cm³)  =   0.99733
                                Volume (L)  =   1.00308
                         Viscosity (mPa s)  =   0.89304
                         Activity of water  =   1.000
                  Ionic strength (mol/kgw)  =   7.287e-03
                        Mass of water (kg)  =   1.000e+00
-                 Total alkalinity (eq/kg)  =   5.009e-03
-                       Total CO2 (mol/kg)  =   6.108e-03
+                 Total alkalinity (eq/kg)  =   4.912e-03
+                       Total CO2 (mol/kg)  =   6.010e-03
                          Temperature (°C)  =  25.00
                            Pressure (atm)  =  0.07
                   Electrical balance (eq)  =  -1.216e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  27
+                               Iterations  =  25
                                   Total H  = 1.110126e+02
-                                  Total O  = 5.552099e+01
+                                  Total O  = 5.552075e+01
 
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
    Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
-   H+              1.191e-07   1.099e-07    -6.924    -6.959    -0.035      0.00
-   OH-             1.008e-07   9.205e-08    -6.996    -7.036    -0.040     -4.05
+   H+              1.197e-07   1.105e-07    -6.922    -6.957    -0.035      0.00
+   OH-             1.003e-07   9.159e-08    -6.999    -7.038    -0.040     -4.05
    H2O             5.551e+01   9.999e-01     1.744    -0.000     0.000     18.07
 C(-4)         1.742e-06
    CH4             1.742e-06   1.745e-06    -5.759    -5.758     0.001     35.45
-C(4)          6.108e-03
-   HCO3-           4.888e-03   4.480e-03    -2.311    -2.349    -0.038     24.63
+C(4)          6.010e-03
+   HCO3-           4.864e-03   4.458e-03    -2.313    -2.351    -0.038     24.63
    CO2             1.106e-03   1.108e-03    -2.956    -2.956     0.000     34.43
-   CaHCO3+         1.051e-04   9.643e-05    -3.979    -4.016    -0.037      9.71
+   CaHCO3+         3.193e-05   2.930e-05    -4.496    -4.533    -0.037    122.68
    CaCO3           5.407e-06   5.416e-06    -5.267    -5.266     0.001    -14.61
-   CO3-2           2.707e-06   1.911e-06    -5.567    -5.719    -0.151     -3.73
+   CO3-2           2.680e-06   1.892e-06    -5.572    -5.723    -0.151     -3.73
    (CO2)2          2.248e-08   2.252e-08    -7.648    -7.647     0.001     68.87
-Ca            2.502e-03
-   Ca+2            2.391e-03   1.687e-03    -2.621    -2.773    -0.152    -17.98
-   CaHCO3+         1.051e-04   9.643e-05    -3.979    -4.016    -0.037      9.71
+Ca            2.453e-03
+   Ca+2            2.416e-03   1.704e-03    -2.617    -2.769    -0.152    -17.98
+   CaHCO3+         3.193e-05   2.930e-05    -4.496    -4.533    -0.037    122.68
    CaCO3           5.407e-06   5.416e-06    -5.267    -5.266     0.001    -14.61
-   CaOH+           2.785e-09   2.546e-09    -8.555    -8.594    -0.039     (0)  
+   CaOH+           2.799e-09   2.559e-09    -8.553    -8.592    -0.039     (0)  
 H(0)          2.249e-10
    H2              1.125e-10   1.127e-10    -9.949    -9.948     0.001     28.61
-N(-3)         5.761e-06
-   NH4+            5.734e-06   5.221e-06    -5.242    -5.282    -0.041     (0)  
+N(-3)         5.790e-06
+   NH4+            5.762e-06   5.247e-06    -5.239    -5.280    -0.041     (0)  
    NH3             2.702e-08   2.706e-08    -7.568    -7.568     0.001     (0)  
-N(0)          9.425e-08
-   N2              4.713e-08   4.720e-08    -7.327    -7.326     0.001     29.29
+N(0)          9.423e-08
+   N2              4.712e-08   4.719e-08    -7.327    -7.326     0.001     29.29
 N(3)          0.000e+00
-   NO2-            0.000e+00   0.000e+00   -61.437   -61.477    -0.040     25.02
+   NO2-            0.000e+00   0.000e+00   -61.439   -61.479    -0.040     25.02
 N(5)          0.000e+00
-   NO3-            0.000e+00   0.000e+00   -83.209   -83.249    -0.040     29.54
+   NO3-            0.000e+00   0.000e+00   -83.211   -83.251    -0.040     29.54
 O(0)          0.000e+00
    O2              0.000e+00   0.000e+00   -72.484   -72.484     0.001     30.40
 
@@ -1995,73 +1995,73 @@ Total pressure:  0.07      atmospheres          (Peng-Robinson calculation)
                                             ----------------------------------
 Component         log P           P    phi     Initial       Final       Delta
 
-CH4(g)            -2.78   1.659e-03  1.000   2.657e-22   1.573e-03   1.573e-03
+CH4(g)            -2.78   1.659e-03  1.000   2.664e-22   1.573e-03   1.573e-03
 CO2(g)            -1.48   3.304e-02  1.000   2.997e-02   3.134e-02   1.368e-03
 H2O(g)            -1.50   3.144e-02  0.999   2.977e-02   2.982e-02   4.396e-05
-N2(g)             -3.97   1.063e-04  1.000   0.000e+00   1.008e-04   1.008e-04
+N2(g)             -3.97   1.062e-04  1.000   0.000e+00   1.008e-04   1.008e-04
 
 -----------------------------Solution composition------------------------------
 
 	Elements           Molality       Moles
 
-	C                 6.129e-03   6.129e-03
-	Ca                2.502e-03   2.502e-03
-	N                 8.435e-06   8.434e-06
+	C                 6.032e-03   6.031e-03
+	Ca                2.453e-03   2.453e-03
+	N                 8.475e-06   8.475e-06
 
 ----------------------------Description of solution----------------------------
 
-                                       pH  =   6.953      Charge balance
-                                       pe  =  -3.575      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  25°C)  = 459
-                          Density (g/cm³)  =   0.99734
+                                       pH  =   6.951      Charge balance
+                                       pe  =  -3.573      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm,  25°C)  = 457
+                          Density (g/cm³)  =   0.99733
                                Volume (L)  =   1.00308
                         Viscosity (mPa s)  =   0.89304
                         Activity of water  =   1.000
                  Ionic strength (mol/kgw)  =   7.290e-03
                        Mass of water (kg)  =   1.000e+00
-                 Total alkalinity (eq/kg)  =   5.012e-03
-                       Total CO2 (mol/kg)  =   6.127e-03
+                 Total alkalinity (eq/kg)  =   4.914e-03
+                       Total CO2 (mol/kg)  =   6.029e-03
                          Temperature (°C)  =  25.00
                            Pressure (atm)  =  0.07
                   Electrical balance (eq)  =  -1.216e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
                                Iterations  =  28
                                   Total H  = 1.110127e+02
-                                  Total O  = 5.552108e+01
+                                  Total O  = 5.552083e+01
 
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
    Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
-   H+              1.208e-07   1.115e-07    -6.918    -6.953    -0.035      0.00
-   OH-             9.944e-08   9.076e-08    -7.002    -7.042    -0.040     -4.05
+   H+              1.214e-07   1.121e-07    -6.916    -6.951    -0.035      0.00
+   OH-             9.894e-08   9.031e-08    -7.005    -7.044    -0.040     -4.05
    H2O             5.551e+01   9.999e-01     1.744    -0.000     0.000     18.07
 C(-4)         2.613e-06
    CH4             2.613e-06   2.618e-06    -5.583    -5.582     0.001     35.45
-C(4)          6.127e-03
-   HCO3-           4.891e-03   4.483e-03    -2.311    -2.348    -0.038     24.63
+C(4)          6.029e-03
+   HCO3-           4.866e-03   4.460e-03    -2.313    -2.351    -0.038     24.63
    CO2             1.123e-03   1.124e-03    -2.950    -2.949     0.000     34.43
-   CaHCO3+         1.051e-04   9.647e-05    -3.978    -4.016    -0.037      9.71
-   CaCO3           5.334e-06   5.342e-06    -5.273    -5.272     0.001    -14.61
-   CO3-2           2.671e-06   1.885e-06    -5.573    -5.725    -0.151     -3.73
+   CaHCO3+         3.194e-05   2.932e-05    -4.496    -4.533    -0.037    122.68
+   CaCO3           5.334e-06   5.343e-06    -5.273    -5.272     0.001    -14.61
+   CO3-2           2.644e-06   1.867e-06    -5.578    -5.729    -0.151     -3.73
    (CO2)2          2.315e-08   2.319e-08    -7.635    -7.635     0.001     68.87
-Ca            2.502e-03
-   Ca+2            2.391e-03   1.687e-03    -2.621    -2.773    -0.152    -17.98
-   CaHCO3+         1.051e-04   9.647e-05    -3.978    -4.016    -0.037      9.71
-   CaCO3           5.334e-06   5.342e-06    -5.273    -5.272     0.001    -14.61
-   CaOH+           2.746e-09   2.510e-09    -8.561    -8.600    -0.039     (0)  
+Ca            2.453e-03
+   Ca+2            2.416e-03   1.704e-03    -2.617    -2.769    -0.152    -17.98
+   CaHCO3+         3.194e-05   2.932e-05    -4.496    -4.533    -0.037    122.68
+   CaCO3           5.334e-06   5.343e-06    -5.273    -5.272     0.001    -14.61
+   CaOH+           2.760e-09   2.523e-09    -8.559    -8.598    -0.039     (0)  
 H(0)          2.480e-10
    H2              1.240e-10   1.242e-10    -9.907    -9.906     0.001     28.61
-N(-3)         8.293e-06
-   NH4+            8.255e-06   7.516e-06    -5.083    -5.124    -0.041     (0)  
+N(-3)         8.333e-06
+   NH4+            8.295e-06   7.553e-06    -5.081    -5.122    -0.041     (0)  
    NH3             3.835e-08   3.841e-08    -7.416    -7.416     0.001     (0)  
 N(0)          1.416e-07
-   N2              7.081e-08   7.093e-08    -7.150    -7.149     0.001     29.29
+   N2              7.080e-08   7.092e-08    -7.150    -7.149     0.001     29.29
 N(3)          0.000e+00
-   NO2-            0.000e+00   0.000e+00   -61.418   -61.458    -0.040     25.02
+   NO2-            0.000e+00   0.000e+00   -61.420   -61.461    -0.040     25.02
 N(5)          0.000e+00
-   NO3-            0.000e+00   0.000e+00   -83.232   -83.273    -0.040     29.54
+   NO3-            0.000e+00   0.000e+00   -83.235   -83.275    -0.040     29.54
 O(0)          0.000e+00
    O2              0.000e+00   0.000e+00   -72.569   -72.569     0.001     30.40
 
@@ -2115,7 +2115,7 @@ Total pressure:  0.07      atmospheres          (Peng-Robinson calculation)
                                             ----------------------------------
 Component         log P           P    phi     Initial       Final       Delta
 
-CH4(g)            -2.66   2.212e-03  1.000   2.657e-22   2.097e-03   2.097e-03
+CH4(g)            -2.66   2.212e-03  1.000   2.664e-22   2.097e-03   2.097e-03
 CO2(g)            -1.47   3.352e-02  1.000   2.997e-02   3.179e-02   1.823e-03
 H2O(g)            -1.50   3.144e-02  0.999   2.977e-02   2.982e-02   4.426e-05
 N2(g)             -3.85   1.418e-04  1.000   0.000e+00   1.345e-04   1.345e-04
@@ -2124,64 +2124,64 @@ N2(g)             -3.85   1.418e-04  1.000   0.000e+00   1.345e-04   1.345e-04
 
 	Elements           Molality       Moles
 
-	C                 6.149e-03   6.149e-03
-	Ca                2.502e-03   2.502e-03
-	N                 1.095e-05   1.095e-05
+	C                 6.051e-03   6.051e-03
+	Ca                2.453e-03   2.453e-03
+	N                 1.100e-05   1.100e-05
 
 ----------------------------Description of solution----------------------------
 
-                                       pH  =   6.947      Charge balance
-                                       pe  =  -3.584      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  25°C)  = 459
-                          Density (g/cm³)  =   0.99734
-                               Volume (L)  =   1.00308
+                                       pH  =   6.944      Charge balance
+                                       pe  =  -3.581      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm,  25°C)  = 458
+                          Density (g/cm³)  =   0.99733
+                               Volume (L)  =   1.00309
                         Viscosity (mPa s)  =   0.89304
                         Activity of water  =   1.000
                  Ionic strength (mol/kgw)  =   7.293e-03
                        Mass of water (kg)  =   1.000e+00
-                 Total alkalinity (eq/kg)  =   5.014e-03
-                       Total CO2 (mol/kg)  =   6.145e-03
+                 Total alkalinity (eq/kg)  =   4.917e-03
+                       Total CO2 (mol/kg)  =   6.048e-03
                          Temperature (°C)  =  25.00
                            Pressure (atm)  =  0.07
                   Electrical balance (eq)  =  -1.216e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  29
+                               Iterations  =  28
                                   Total H  = 1.110128e+02
-                                  Total O  = 5.552117e+01
+                                  Total O  = 5.552092e+01
 
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
    Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
-   H+              1.225e-07   1.131e-07    -6.912    -6.947    -0.035      0.00
-   OH-             9.806e-08   8.951e-08    -7.008    -7.048    -0.040     -4.05
+   H+              1.231e-07   1.136e-07    -6.910    -6.944    -0.035      0.00
+   OH-             9.758e-08   8.906e-08    -7.011    -7.050    -0.040     -4.05
    H2O             5.551e+01   9.999e-01     1.744    -0.000     0.000     18.07
 C(-4)         3.485e-06
    CH4             3.485e-06   3.491e-06    -5.458    -5.457     0.001     35.45
-C(4)          6.145e-03
-   HCO3-           4.893e-03   4.485e-03    -2.310    -2.348    -0.038     24.63
+C(4)          6.048e-03
+   HCO3-           4.869e-03   4.463e-03    -2.313    -2.350    -0.038     24.63
    CO2             1.139e-03   1.140e-03    -2.943    -2.943     0.000     34.43
-   CaHCO3+         1.052e-04   9.652e-05    -3.978    -4.015    -0.037      9.71
-   CaCO3           5.262e-06   5.271e-06    -5.279    -5.278     0.001    -14.61
-   CO3-2           2.636e-06   1.860e-06    -5.579    -5.730    -0.151     -3.73
+   CaHCO3+         3.196e-05   2.933e-05    -4.495    -4.533    -0.037    122.68
+   CaCO3           5.263e-06   5.272e-06    -5.279    -5.278     0.001    -14.61
+   CO3-2           2.609e-06   1.842e-06    -5.583    -5.735    -0.151     -3.73
    (CO2)2          2.383e-08   2.387e-08    -7.623    -7.622     0.001     68.87
-Ca            2.502e-03
-   Ca+2            2.391e-03   1.687e-03    -2.621    -2.773    -0.152    -17.98
-   CaHCO3+         1.052e-04   9.652e-05    -3.978    -4.015    -0.037      9.71
-   CaCO3           5.262e-06   5.271e-06    -5.279    -5.278     0.001    -14.61
-   CaOH+           2.708e-09   2.475e-09    -8.567    -8.606    -0.039     (0)  
+Ca            2.453e-03
+   Ca+2            2.416e-03   1.704e-03    -2.617    -2.769    -0.152    -17.98
+   CaHCO3+         3.196e-05   2.933e-05    -4.495    -4.533    -0.037    122.68
+   CaCO3           5.263e-06   5.272e-06    -5.279    -5.278     0.001    -14.61
+   CaOH+           2.722e-09   2.488e-09    -8.565    -8.604    -0.039     (0)  
 H(0)          2.656e-10
    H2              1.328e-10   1.330e-10    -9.877    -9.876     0.001     28.61
-N(-3)         1.076e-05
-   NH4+            1.071e-05   9.756e-06    -4.970    -5.011    -0.041     (0)  
-   NH3             4.909e-08   4.917e-08    -7.309    -7.308     0.001     (0)  
+N(-3)         1.082e-05
+   NH4+            1.077e-05   9.803e-06    -4.968    -5.009    -0.041     (0)  
+   NH3             4.908e-08   4.916e-08    -7.309    -7.308     0.001     (0)  
 N(0)          1.890e-07
-   N2              9.452e-08   9.468e-08    -7.024    -7.024     0.001     29.29
+   N2              9.450e-08   9.466e-08    -7.025    -7.024     0.001     29.29
 N(3)          0.000e+00
-   NO2-            0.000e+00   0.000e+00   -61.406   -61.446    -0.040     25.02
+   NO2-            0.000e+00   0.000e+00   -61.408   -61.448    -0.040     25.02
 N(5)          0.000e+00
-   NO3-            0.000e+00   0.000e+00   -83.250   -83.290    -0.040     29.54
+   NO3-            0.000e+00   0.000e+00   -83.252   -83.292    -0.040     29.54
 O(0)          0.000e+00
    O2              0.000e+00   0.000e+00   -72.629   -72.628     0.001     30.40
 
@@ -2235,73 +2235,73 @@ Total pressure:  0.07      atmospheres          (Peng-Robinson calculation)
                                             ----------------------------------
 Component         log P           P    phi     Initial       Final       Delta
 
-CH4(g)            -2.35   4.424e-03  1.000   2.657e-22   4.195e-03   4.195e-03
+CH4(g)            -2.35   4.424e-03  1.000   2.664e-22   4.195e-03   4.195e-03
 CO2(g)            -1.45   3.544e-02  1.000   2.997e-02   3.361e-02   3.647e-03
 H2O(g)            -1.50   3.144e-02  0.999   2.977e-02   2.982e-02   4.546e-05
-N2(g)             -3.55   2.843e-04  1.000   0.000e+00   2.696e-04   2.696e-04
+N2(g)             -3.55   2.842e-04  1.000   0.000e+00   2.696e-04   2.696e-04
 
 -----------------------------Solution composition------------------------------
 
 	Elements           Molality       Moles
 
-	C                 6.228e-03   6.228e-03
-	Ca                2.502e-03   2.502e-03
-	N                 2.079e-05   2.079e-05
+	C                 6.130e-03   6.130e-03
+	Ca                2.453e-03   2.453e-03
+	N                 2.089e-05   2.089e-05
 
 ----------------------------Description of solution----------------------------
 
-                                       pH  =   6.923      Charge balance
-                                       pe  =  -3.595      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  25°C)  = 459
-                          Density (g/cm³)  =   0.99734
+                                       pH  =   6.921      Charge balance
+                                       pe  =  -3.593      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm,  25°C)  = 458
+                          Density (g/cm³)  =   0.99733
                                Volume (L)  =   1.00309
                         Viscosity (mPa s)  =   0.89304
                         Activity of water  =   1.000
-                 Ionic strength (mol/kgw)  =   7.302e-03
+                 Ionic strength (mol/kgw)  =   7.303e-03
                        Mass of water (kg)  =   1.000e+00
-                 Total alkalinity (eq/kg)  =   5.024e-03
-                       Total CO2 (mol/kg)  =   6.221e-03
+                 Total alkalinity (eq/kg)  =   4.926e-03
+                       Total CO2 (mol/kg)  =   6.123e-03
                          Temperature (°C)  =  25.00
                            Pressure (atm)  =  0.07
                   Electrical balance (eq)  =  -1.216e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  29
+                               Iterations  =  28
                                   Total H  = 1.110132e+02
-                                  Total O  = 5.552152e+01
+                                  Total O  = 5.552127e+01
 
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
    Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
-   H+              1.293e-07   1.193e-07    -6.889    -6.923    -0.035      0.00
-   OH-             9.294e-08   8.483e-08    -7.032    -7.071    -0.040     -4.05
+   H+              1.299e-07   1.199e-07    -6.886    -6.921    -0.035      0.00
+   OH-             9.248e-08   8.441e-08    -7.034    -7.074    -0.040     -4.05
    H2O             5.551e+01   9.999e-01     1.744    -0.000     0.000     18.07
 C(-4)         6.970e-06
    CH4             6.970e-06   6.982e-06    -5.157    -5.156     0.001     35.45
-C(4)          6.221e-03
-   HCO3-           4.903e-03   4.494e-03    -2.309    -2.347    -0.038     24.63
+C(4)          6.123e-03
+   HCO3-           4.879e-03   4.472e-03    -2.312    -2.349    -0.038     24.63
    CO2             1.204e-03   1.206e-03    -2.919    -2.919     0.000     34.43
-   CaHCO3+         1.054e-04   9.670e-05    -3.977    -4.015    -0.037      9.71
-   CaCO3           4.996e-06   5.005e-06    -5.301    -5.301     0.001    -14.61
-   CO3-2           2.503e-06   1.767e-06    -5.601    -5.753    -0.151     -3.73
+   CaHCO3+         3.202e-05   2.939e-05    -4.495    -4.532    -0.037    122.68
+   CaCO3           4.998e-06   5.006e-06    -5.301    -5.300     0.001    -14.61
+   CO3-2           2.479e-06   1.749e-06    -5.606    -5.757    -0.151     -3.73
    (CO2)2          2.664e-08   2.668e-08    -7.574    -7.574     0.001     68.87
-Ca            2.502e-03
-   Ca+2            2.391e-03   1.686e-03    -2.621    -2.773    -0.152    -17.98
-   CaHCO3+         1.054e-04   9.670e-05    -3.977    -4.015    -0.037      9.71
-   CaCO3           4.996e-06   5.005e-06    -5.301    -5.301     0.001    -14.61
-   CaOH+           2.566e-09   2.346e-09    -8.591    -8.630    -0.039     (0)  
+Ca            2.453e-03
+   Ca+2            2.416e-03   1.704e-03    -2.617    -2.769    -0.152    -17.98
+   CaHCO3+         3.202e-05   2.939e-05    -4.495    -4.532    -0.037    122.68
+   CaCO3           4.998e-06   5.006e-06    -5.301    -5.300     0.001    -14.61
+   CaOH+           2.580e-09   2.358e-09    -8.588    -8.627    -0.039     (0)  
 H(0)          3.114e-10
    H2              1.557e-10   1.560e-10    -9.808    -9.807     0.001     28.61
-N(-3)         2.042e-05
-   NH4+            2.033e-05   1.851e-05    -4.692    -4.733    -0.041     (0)  
-   NH3             8.826e-08   8.841e-08    -7.054    -7.054     0.001     (0)  
+N(-3)         2.051e-05
+   NH4+            2.043e-05   1.860e-05    -4.690    -4.731    -0.041     (0)  
+   NH3             8.825e-08   8.840e-08    -7.054    -7.054     0.001     (0)  
 N(0)          3.788e-07
    N2              1.894e-07   1.897e-07    -6.723    -6.722     0.001     29.29
 N(3)          0.000e+00
-   NO2-            0.000e+00   0.000e+00   -61.382   -61.422    -0.040     25.02
+   NO2-            0.000e+00   0.000e+00   -61.384   -61.425    -0.040     25.02
 N(5)          0.000e+00
-   NO3-            0.000e+00   0.000e+00   -83.295   -83.335    -0.040     29.54
+   NO3-            0.000e+00   0.000e+00   -83.297   -83.338    -0.040     29.54
 O(0)          0.000e+00
    O2              0.000e+00   0.000e+00   -72.767   -72.766     0.001     30.40
 
@@ -2355,73 +2355,73 @@ Total pressure:  0.08      atmospheres          (Peng-Robinson calculation)
                                             ----------------------------------
 Component         log P           P    phi     Initial       Final       Delta
 
-CH4(g)            -2.05   8.848e-03  1.000   2.657e-22   8.391e-03   8.391e-03
+CH4(g)            -2.05   8.848e-03  1.000   2.664e-22   8.391e-03   8.391e-03
 CO2(g)            -1.41   3.929e-02  1.000   2.997e-02   3.726e-02   7.293e-03
 H2O(g)            -1.50   3.145e-02  0.999   2.977e-02   2.982e-02   4.786e-05
-N2(g)             -3.24   5.691e-04  1.000   0.000e+00   5.397e-04   5.397e-04
+N2(g)             -3.24   5.690e-04  1.000   0.000e+00   5.396e-04   5.396e-04
 
 -----------------------------Solution composition------------------------------
 
 	Elements           Molality       Moles
 
-	C                 6.385e-03   6.385e-03
-	Ca                2.502e-03   2.502e-03
-	N                 4.054e-05   4.053e-05
+	C                 6.288e-03   6.288e-03
+	Ca                2.453e-03   2.453e-03
+	N                 4.072e-05   4.072e-05
 
 ----------------------------Description of solution----------------------------
 
-                                       pH  =   6.880      Charge balance
-                                       pe  =  -3.584      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  25°C)  = 460
-                          Density (g/cm³)  =   0.99734
+                                       pH  =   6.878      Charge balance
+                                       pe  =  -3.582      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm,  25°C)  = 459
+                          Density (g/cm³)  =   0.99733
                                Volume (L)  =   1.00310
                         Viscosity (mPa s)  =   0.89305
                         Activity of water  =   1.000
-                 Ionic strength (mol/kgw)  =   7.322e-03
+                 Ionic strength (mol/kgw)  =   7.323e-03
                        Mass of water (kg)  =   1.000e+00
-                 Total alkalinity (eq/kg)  =   5.043e-03
-                       Total CO2 (mol/kg)  =   6.371e-03
+                 Total alkalinity (eq/kg)  =   4.946e-03
+                       Total CO2 (mol/kg)  =   6.274e-03
                          Temperature (°C)  =  25.00
                            Pressure (atm)  =  0.08
                   Electrical balance (eq)  =  -1.216e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  28
+                               Iterations  =  26
                                   Total H  = 1.110141e+02
-                                  Total O  = 5.552222e+01
+                                  Total O  = 5.552198e+01
 
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
    Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
-   H+              1.427e-07   1.317e-07    -6.846    -6.880    -0.035      0.00
-   OH-             8.420e-08   7.684e-08    -7.075    -7.114    -0.040     -4.05
+   H+              1.434e-07   1.323e-07    -6.843    -6.878    -0.035      0.00
+   OH-             8.379e-08   7.647e-08    -7.077    -7.117    -0.040     -4.05
    H2O             5.551e+01   9.999e-01     1.744    -0.000     0.000     18.07
 C(-4)         1.394e-05
    CH4             1.394e-05   1.396e-05    -4.856    -4.855     0.001     35.45
-C(4)          6.371e-03
-   HCO3-           4.924e-03   4.512e-03    -2.308    -2.346    -0.038     24.63
+C(4)          6.274e-03
+   HCO3-           4.900e-03   4.490e-03    -2.310    -2.348    -0.038     24.63
    CO2             1.335e-03   1.336e-03    -2.875    -2.874     0.000     34.43
-   CaHCO3+         1.058e-04   9.705e-05    -3.976    -4.013    -0.037      9.71
-   CaCO3           4.542e-06   4.550e-06    -5.343    -5.342     0.001    -14.61
-   CO3-2           2.278e-06   1.607e-06    -5.642    -5.794    -0.152     -3.73
+   CaHCO3+         3.215e-05   2.950e-05    -4.493    -4.530    -0.037    122.68
+   CaCO3           4.545e-06   4.553e-06    -5.342    -5.342     0.001    -14.61
+   CO3-2           2.256e-06   1.591e-06    -5.647    -5.798    -0.152     -3.73
    (CO2)2          3.273e-08   3.278e-08    -7.485    -7.484     0.001     68.87
-Ca            2.502e-03
-   Ca+2            2.391e-03   1.686e-03    -2.621    -2.773    -0.152    -17.98
-   CaHCO3+         1.058e-04   9.705e-05    -3.976    -4.013    -0.037      9.71
-   CaCO3           4.542e-06   4.550e-06    -5.343    -5.342     0.001    -14.61
-   CaOH+           2.324e-09   2.124e-09    -8.634    -8.673    -0.039     (0)  
+Ca            2.453e-03
+   Ca+2            2.416e-03   1.703e-03    -2.617    -2.769    -0.152    -17.98
+   CaHCO3+         3.215e-05   2.950e-05    -4.493    -4.530    -0.037    122.68
+   CaCO3           4.545e-06   4.553e-06    -5.342    -5.342     0.001    -14.61
+   CaOH+           2.337e-09   2.135e-09    -8.631    -8.671    -0.039     (0)  
 H(0)          3.610e-10
    H2              1.805e-10   1.808e-10    -9.744    -9.743     0.001     28.61
-N(-3)         3.978e-05
-   NH4+            3.962e-05   3.607e-05    -4.402    -4.443    -0.041     (0)  
+N(-3)         3.997e-05
+   NH4+            3.981e-05   3.624e-05    -4.400    -4.441    -0.041     (0)  
    NH3             1.558e-07   1.561e-07    -6.807    -6.807     0.001     (0)  
-N(0)          7.584e-07
-   N2              3.792e-07   3.798e-07    -6.421    -6.420     0.001     29.29
+N(0)          7.583e-07
+   N2              3.791e-07   3.798e-07    -6.421    -6.420     0.001     29.29
 N(3)          0.000e+00
-   NO2-            0.000e+00   0.000e+00   -61.370   -61.411    -0.040     25.02
+   NO2-            0.000e+00   0.000e+00   -61.373   -61.413    -0.040     25.02
 N(5)          0.000e+00
-   NO3-            0.000e+00   0.000e+00   -83.348   -83.388    -0.040     29.54
+   NO3-            0.000e+00   0.000e+00   -83.350   -83.390    -0.040     29.54
 O(0)          0.000e+00
    O2              0.000e+00   0.000e+00   -72.895   -72.894     0.001     30.40
 
@@ -2431,7 +2431,7 @@ O(0)          0.000e+00
 
   Aragonite        -0.23     -8.57   -8.34  CaCO3
   Calcite          -0.09     -8.57   -8.48  CaCO3
-  CH4(g)           -2.05     -4.85   -2.80  CH4	 Pressure   0.0 atm, phi 1.000
+  CH4(g)           -2.05     -4.86   -2.80  CH4	 Pressure   0.0 atm, phi 1.000
   CO2(g)           -1.41     -2.87   -1.47  CO2	 Pressure   0.0 atm, phi 1.000
   H2(g)            -6.64     -9.74   -3.10  H2
   H2O(g)           -1.50     -0.00    1.50  H2O	 Pressure   0.0 atm, phi 0.999
@@ -2475,7 +2475,7 @@ Total pressure:  0.10      atmospheres          (Peng-Robinson calculation)
                                             ----------------------------------
 Component         log P           P    phi     Initial       Final       Delta
 
-CH4(g)            -1.75   1.769e-02  1.000   2.657e-22   1.678e-02   1.678e-02
+CH4(g)            -1.75   1.769e-02  1.000   2.664e-22   1.678e-02   1.678e-02
 CO2(g)            -1.33   4.698e-02  0.999   2.997e-02   4.455e-02   1.459e-02
 H2O(g)            -1.50   3.145e-02  0.999   2.977e-02   2.983e-02   5.266e-05
 N2(g)             -2.94   1.137e-03  1.000   0.000e+00   1.079e-03   1.079e-03
@@ -2484,64 +2484,64 @@ N2(g)             -2.94   1.137e-03  1.000   0.000e+00   1.079e-03   1.079e-03
 
 	Elements           Molality       Moles
 
-	C                 6.702e-03   6.702e-03
-	Ca                2.502e-03   2.502e-03
-	N                 8.235e-05   8.234e-05
+	C                 6.605e-03   6.605e-03
+	Ca                2.453e-03   2.453e-03
+	N                 8.272e-05   8.272e-05
 
 ----------------------------Description of solution----------------------------
 
-                                       pH  =   6.806      Charge balance
-                                       pe  =  -3.538      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  25°C)  = 461
-                          Density (g/cm³)  =   0.99735
-                               Volume (L)  =   1.00312
-                        Viscosity (mPa s)  =   0.89306
+                                       pH  =   6.804      Charge balance
+                                       pe  =  -3.536      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm,  25°C)  = 460
+                          Density (g/cm³)  =   0.99734
+                               Volume (L)  =   1.00313
+                        Viscosity (mPa s)  =   0.89307
                         Activity of water  =   1.000
-                 Ionic strength (mol/kgw)  =   7.363e-03
+                 Ionic strength (mol/kgw)  =   7.365e-03
                        Mass of water (kg)  =   1.000e+00
-                 Total alkalinity (eq/kg)  =   5.084e-03
-                       Total CO2 (mol/kg)  =   6.674e-03
+                 Total alkalinity (eq/kg)  =   4.987e-03
+                       Total CO2 (mol/kg)  =   6.577e-03
                          Temperature (°C)  =  25.00
                            Pressure (atm)  =  0.10
                   Electrical balance (eq)  =  -1.216e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
                                Iterations  =  27
                                   Total H  = 1.110159e+02
-                                  Total O  = 5.552363e+01
+                                  Total O  = 5.552339e+01
 
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
    Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
-   H+              1.692e-07   1.562e-07    -6.772    -6.806    -0.035      0.00
-   OH-             7.103e-08   6.481e-08    -7.149    -7.188    -0.040     -4.05
+   H+              1.700e-07   1.569e-07    -6.770    -6.804    -0.035      0.00
+   OH-             7.070e-08   6.451e-08    -7.151    -7.190    -0.040     -4.05
    H2O             5.551e+01   9.998e-01     1.744    -0.000     0.000     18.07
 C(-4)         2.788e-05
    CH4             2.788e-05   2.792e-05    -4.555    -4.554     0.001     35.45
-C(4)          6.674e-03
-   HCO3-           4.966e-03   4.550e-03    -2.304    -2.342    -0.038     24.63
+C(4)          6.577e-03
+   HCO3-           4.943e-03   4.529e-03    -2.306    -2.344    -0.038     24.63
    CO2             1.596e-03   1.598e-03    -2.797    -2.797     0.000     34.43
-   CaHCO3+         1.066e-04   9.777e-05    -3.972    -4.010    -0.037      9.71
-   CaCO3           3.860e-06   3.866e-06    -5.413    -5.413     0.001    -14.61
-   CO3-2           1.939e-06   1.366e-06    -5.712    -5.864    -0.152     -3.73
-   (CO2)2          4.678e-08   4.685e-08    -7.330    -7.329     0.001     68.87
-Ca            2.502e-03
-   Ca+2            2.391e-03   1.684e-03    -2.621    -2.774    -0.152    -17.98
-   CaHCO3+         1.066e-04   9.777e-05    -3.972    -4.010    -0.037      9.71
-   CaCO3           3.860e-06   3.866e-06    -5.413    -5.413     0.001    -14.61
-   CaOH+           1.959e-09   1.790e-09    -8.708    -8.747    -0.039     (0)  
+   CaHCO3+         3.241e-05   2.973e-05    -4.489    -4.527    -0.037    122.68
+   CaCO3           3.864e-06   3.871e-06    -5.413    -5.412     0.001    -14.61
+   CO3-2           1.921e-06   1.354e-06    -5.716    -5.868    -0.152     -3.73
+   (CO2)2          4.677e-08   4.685e-08    -7.330    -7.329     0.001     68.87
+Ca            2.453e-03
+   Ca+2            2.417e-03   1.702e-03    -2.617    -2.769    -0.152    -17.98
+   CaHCO3+         3.241e-05   2.973e-05    -4.489    -4.527    -0.037    122.68
+   CaCO3           3.864e-06   3.871e-06    -5.413    -5.412     0.001    -14.61
+   CaOH+           1.970e-09   1.800e-09    -8.706    -8.745    -0.039     (0)  
 H(0)          4.105e-10
    H2              2.052e-10   2.056e-10    -9.688    -9.687     0.001     28.61
-N(-3)         8.083e-05
-   NH4+            8.056e-05   7.332e-05    -4.094    -4.135    -0.041     (0)  
+N(-3)         8.120e-05
+   NH4+            8.093e-05   7.366e-05    -4.092    -4.133    -0.041     (0)  
    NH3             2.671e-07   2.676e-07    -6.573    -6.573     0.001     (0)  
 N(0)          1.516e-06
-   N2              7.579e-07   7.592e-07    -6.120    -6.120     0.001     29.29
+   N2              7.578e-07   7.591e-07    -6.120    -6.120     0.001     29.29
 N(3)          0.000e+00
-   NO2-            0.000e+00   0.000e+00   -61.378   -61.418    -0.040     25.02
+   NO2-            0.000e+00   0.000e+00   -61.380   -61.420    -0.040     25.02
 N(5)          0.000e+00
-   NO3-            0.000e+00   0.000e+00   -83.411   -83.451    -0.040     29.54
+   NO3-            0.000e+00   0.000e+00   -83.413   -83.453    -0.040     29.54
 O(0)          0.000e+00
    O2              0.000e+00   0.000e+00   -73.007   -73.006     0.001     30.40
 
@@ -2595,73 +2595,73 @@ Total pressure:  0.13      atmospheres          (Peng-Robinson calculation)
                                             ----------------------------------
 Component         log P           P    phi     Initial       Final       Delta
 
-CH4(g)            -1.45   3.538e-02  1.000   2.657e-22   3.356e-02   3.356e-02
-CO2(g)            -1.21   6.234e-02  0.999   2.997e-02   5.913e-02   2.917e-02
+CH4(g)            -1.45   3.538e-02  1.000   2.664e-22   3.356e-02   3.356e-02
+CO2(g)            -1.21   6.234e-02  0.999   2.997e-02   5.913e-02   2.916e-02
 H2O(g)            -1.50   3.146e-02  0.999   2.977e-02   2.984e-02   6.224e-05
-N2(g)             -2.64   2.269e-03  1.000   0.000e+00   2.152e-03   2.152e-03
+N2(g)             -2.64   2.268e-03  1.000   0.000e+00   2.151e-03   2.151e-03
 
 -----------------------------Solution composition------------------------------
 
 	Elements           Molality       Moles
 
-	C                 7.345e-03   7.345e-03
-	Ca                2.502e-03   2.502e-03
-	N                 1.764e-04   1.764e-04
+	C                 7.248e-03   7.248e-03
+	Ca                2.453e-03   2.453e-03
+	N                 1.772e-04   1.772e-04
 
 ----------------------------Description of solution----------------------------
 
-                                       pH  =   6.692      Charge balance
-                                       pe  =  -3.445      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  25°C)  = 465
-                          Density (g/cm³)  =   0.99736
+                                       pH  =   6.690      Charge balance
+                                       pe  =  -3.443      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm,  25°C)  = 464
+                          Density (g/cm³)  =   0.99735
                                Volume (L)  =   1.00317
                         Viscosity (mPa s)  =   0.89310
                         Activity of water  =   1.000
-                 Ionic strength (mol/kgw)  =   7.454e-03
+                 Ionic strength (mol/kgw)  =   7.459e-03
                        Mass of water (kg)  =   1.000e+00
-                 Total alkalinity (eq/kg)  =   5.177e-03
-                       Total CO2 (mol/kg)  =   7.290e-03
+                 Total alkalinity (eq/kg)  =   5.080e-03
+                       Total CO2 (mol/kg)  =   7.193e-03
                          Temperature (°C)  =  25.00
                            Pressure (atm)  =  0.13
                   Electrical balance (eq)  =  -1.217e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  28
+                               Iterations  =  24
                                   Total H  = 1.110195e+02
-                                  Total O  = 5.552647e+01
+                                  Total O  = 5.552622e+01
 
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
    Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
-   H+              2.206e-07   2.035e-07    -6.656    -6.692    -0.035      0.00
-   OH-             5.454e-08   4.974e-08    -7.263    -7.303    -0.040     -4.05
+   H+              2.215e-07   2.043e-07    -6.655    -6.690    -0.035      0.00
+   OH-             5.431e-08   4.952e-08    -7.265    -7.305    -0.040     -4.05
    H2O             5.551e+01   9.998e-01     1.744    -0.000     0.000     18.07
 C(-4)         5.573e-05
    CH4             5.573e-05   5.583e-05    -4.254    -4.253     0.001     35.45
-C(4)          7.290e-03
-   HCO3-           5.059e-03   4.633e-03    -2.296    -2.334    -0.038     24.63
+C(4)          7.193e-03
+   HCO3-           5.037e-03   4.613e-03    -2.298    -2.336    -0.038     24.63
    CO2             2.117e-03   2.120e-03    -2.674    -2.674     0.000     34.43
-   CaHCO3+         1.083e-04   9.933e-05    -3.965    -4.003    -0.038      9.71
-   CaCO3           3.009e-06   3.015e-06    -5.522    -5.521     0.001    -14.61
-   CO3-2           1.518e-06   1.068e-06    -5.819    -5.971    -0.153     -3.73
-   (CO2)2          8.234e-08   8.249e-08    -7.084    -7.084     0.001     68.87
-Ca            2.502e-03
-   Ca+2            2.390e-03   1.680e-03    -2.622    -2.775    -0.153    -17.97
-   CaHCO3+         1.083e-04   9.933e-05    -3.965    -4.003    -0.038      9.71
-   CaCO3           3.009e-06   3.015e-06    -5.522    -5.521     0.001    -14.61
-   CaOH+           1.501e-09   1.370e-09    -8.824    -8.863    -0.039     (0)  
+   CaHCO3+         3.297e-05   3.023e-05    -4.482    -4.520    -0.038    122.68
+   CaCO3           3.016e-06   3.022e-06    -5.521    -5.520     0.001    -14.61
+   CO3-2           1.505e-06   1.059e-06    -5.822    -5.975    -0.153     -3.73
+   (CO2)2          8.234e-08   8.248e-08    -7.084    -7.084     0.001     68.87
+Ca            2.453e-03
+   Ca+2            2.417e-03   1.699e-03    -2.617    -2.770    -0.153    -17.97
+   CaHCO3+         3.297e-05   3.023e-05    -4.482    -4.520    -0.038    122.68
+   CaCO3           3.016e-06   3.022e-06    -5.521    -5.520     0.001    -14.61
+   CaOH+           1.511e-09   1.380e-09    -8.821    -8.860    -0.039     (0)  
 H(0)          4.548e-10
    H2              2.274e-10   2.278e-10    -9.643    -9.642     0.001     28.61
-N(-3)         1.734e-04
-   NH4+            1.730e-04   1.574e-04    -3.762    -3.803    -0.041     (0)  
-   NH3             4.400e-07   4.407e-07    -6.357    -6.356     0.001     (0)  
-N(0)          3.023e-06
+N(-3)         1.742e-04
+   NH4+            1.737e-04   1.580e-04    -3.760    -3.801    -0.041     (0)  
+   NH3             4.399e-07   4.407e-07    -6.357    -6.356     0.001     (0)  
+N(0)          3.022e-06
    N2              1.511e-06   1.514e-06    -5.821    -5.820     0.001     29.29
 N(3)          0.000e+00
-   NO2-            0.000e+00   0.000e+00   -61.409   -61.450    -0.041     25.02
+   NO2-            0.000e+00   0.000e+00   -61.411   -61.452    -0.041     25.02
 N(5)          0.000e+00
-   NO3-            0.000e+00   0.000e+00   -83.487   -83.527    -0.041     29.54
+   NO3-            0.000e+00   0.000e+00   -83.489   -83.529    -0.041     29.54
 O(0)          0.000e+00
    O2              0.000e+00   0.000e+00   -73.096   -73.095     0.001     30.40
 
@@ -2715,73 +2715,73 @@ Total pressure:  0.20      atmospheres          (Peng-Robinson calculation)
                                             ----------------------------------
 Component         log P           P    phi     Initial       Final       Delta
 
-CH4(g)            -1.16   6.907e-02  1.000   2.657e-22   6.553e-02   6.553e-02
+CH4(g)            -1.16   6.907e-02  1.000   2.664e-22   6.553e-02   6.553e-02
 CO2(g)            -1.04   9.161e-02  0.999   2.997e-02   8.691e-02   5.694e-02
 H2O(g)            -1.50   3.147e-02  0.998   2.977e-02   2.986e-02   8.047e-05
-N2(g)             -2.36   4.408e-03  1.000   0.000e+00   4.182e-03   4.182e-03
+N2(g)             -2.36   4.407e-03  1.000   0.000e+00   4.181e-03   4.181e-03
 
 -----------------------------Solution composition------------------------------
 
 	Elements           Molality       Moles
 
-	C                 8.599e-03   8.599e-03
-	Ca                2.501e-03   2.502e-03
-	N                 3.861e-04   3.861e-04
+	C                 8.502e-03   8.503e-03
+	Ca                2.453e-03   2.453e-03
+	N                 3.874e-04   3.874e-04
 
 ----------------------------Description of solution----------------------------
 
-                                       pH  =   6.541      Charge balance
-                                       pe  =  -3.311      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  25°C)  = 473
-                          Density (g/cm³)  =   0.99738
+                                       pH  =   6.540      Charge balance
+                                       pe  =  -3.309      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm,  25°C)  = 472
+                          Density (g/cm³)  =   0.99737
                                Volume (L)  =   1.00326
                         Viscosity (mPa s)  =   0.89318
                         Activity of water  =   1.000
-                 Ionic strength (mol/kgw)  =   7.655e-03
+                 Ionic strength (mol/kgw)  =   7.665e-03
                        Mass of water (kg)  =   1.000e+00
-                 Total alkalinity (eq/kg)  =   5.383e-03
-                       Total CO2 (mol/kg)  =   8.490e-03
+                 Total alkalinity (eq/kg)  =   5.287e-03
+                       Total CO2 (mol/kg)  =   8.394e-03
                          Temperature (°C)  =  25.00
                            Pressure (atm)  =  0.20
                   Electrical balance (eq)  =  -1.217e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  31
+                               Iterations  =  30
                                   Total H  = 1.110264e+02
-                                  Total O  = 5.553190e+01
+                                  Total O  = 5.553165e+01
 
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
    Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
-   H+              3.120e-07   2.875e-07    -6.506    -6.541    -0.035      0.00
-   OH-             3.864e-08   3.520e-08    -7.413    -7.453    -0.041     -4.05
+   H+              3.131e-07   2.885e-07    -6.504    -6.540    -0.035      0.00
+   OH-             3.851e-08   3.507e-08    -7.414    -7.455    -0.041     -4.05
    H2O             5.551e+01   9.998e-01     1.744    -0.000     0.000     18.07
 C(-4)         1.088e-04
    CH4             1.088e-04   1.090e-04    -3.963    -3.963     0.001     35.45
-C(4)          8.490e-03
-   HCO3-           5.264e-03   4.816e-03    -2.279    -2.317    -0.039     24.63
+C(4)          8.394e-03
+   HCO3-           5.246e-03   4.799e-03    -2.280    -2.319    -0.039     24.63
    CO2             3.110e-03   3.114e-03    -2.507    -2.507     0.001     34.43
-   CaHCO3+         1.121e-04   1.027e-04    -3.950    -3.988    -0.038      9.71
-   CaCO3           2.202e-06   2.206e-06    -5.657    -5.656     0.001    -14.60
-   CO3-2           1.121e-06   7.856e-07    -5.950    -6.105    -0.155     -3.72
+   CaHCO3+         3.418e-05   3.131e-05    -4.466    -4.504    -0.038    122.68
+   CaCO3           2.212e-06   2.216e-06    -5.655    -5.654     0.001    -14.60
+   CO3-2           1.114e-06   7.800e-07    -5.953    -6.108    -0.155     -3.72
    (CO2)2          1.777e-07   1.780e-07    -6.750    -6.750     0.001     68.87
-Ca            2.501e-03
-   Ca+2            2.387e-03   1.671e-03    -2.622    -2.777    -0.155    -17.97
-   CaHCO3+         1.121e-04   1.027e-04    -3.950    -3.988    -0.038      9.71
-   CaCO3           2.202e-06   2.206e-06    -5.657    -5.656     0.001    -14.60
-   CaOH+           1.057e-09   9.646e-10    -8.976    -9.016    -0.040     (0)  
+Ca            2.453e-03
+   Ca+2            2.416e-03   1.691e-03    -2.617    -2.772    -0.155    -17.97
+   CaHCO3+         3.418e-05   3.131e-05    -4.466    -4.504    -0.038    122.68
+   CaCO3           2.212e-06   2.216e-06    -5.655    -5.654     0.001    -14.60
+   CaOH+           1.066e-09   9.727e-10    -8.972    -9.012    -0.040     (0)  
 H(0)          4.883e-10
    H2              2.441e-10   2.446e-10    -9.612    -9.612     0.001     28.61
-N(-3)         3.802e-04
-   NH4+            3.795e-04   3.448e-04    -3.421    -3.462    -0.042     (0)  
+N(-3)         3.815e-04
+   NH4+            3.808e-04   3.460e-04    -3.419    -3.461    -0.042     (0)  
    NH3             6.822e-07   6.834e-07    -6.166    -6.165     0.001     (0)  
-N(0)          5.874e-06
-   N2              2.937e-06   2.942e-06    -5.532    -5.531     0.001     29.29
+N(0)          5.873e-06
+   N2              2.936e-06   2.942e-06    -5.532    -5.531     0.001     29.29
 N(3)          0.000e+00
-   NO2-            0.000e+00   0.000e+00   -61.461   -61.502    -0.041     25.02
+   NO2-            0.000e+00   0.000e+00   -61.463   -61.504    -0.041     25.02
 N(5)          0.000e+00
-   NO3-            0.000e+00   0.000e+00   -83.569   -83.611    -0.041     29.54
+   NO3-            0.000e+00   0.000e+00   -83.571   -83.612    -0.041     29.54
 O(0)          0.000e+00
    O2              0.000e+00   0.000e+00   -73.158   -73.157     0.001     30.40
 
@@ -2789,7 +2789,7 @@ O(0)          0.000e+00
 
   Phase               SI** log IAP   log K(298 K,   0 atm)
 
-  Aragonite        -0.55     -8.88   -8.34  CaCO3
+  Aragonite        -0.54     -8.88   -8.34  CaCO3
   Calcite          -0.40     -8.88   -8.48  CaCO3
   CH4(g)           -1.16     -3.96   -2.80  CH4	 Pressure   0.1 atm, phi 1.000
   CO2(g)           -1.04     -2.51   -1.47  CO2	 Pressure   0.1 atm, phi 0.999
@@ -2835,73 +2835,73 @@ Total pressure:  0.33      atmospheres          (Peng-Robinson calculation)
                                             ----------------------------------
 Component         log P           P    phi     Initial       Final       Delta
 
-CH4(g)            -0.86   1.380e-01  0.999   2.657e-22   1.310e-01   1.310e-01
+CH4(g)            -0.86   1.380e-01  0.999   2.664e-22   1.310e-01   1.310e-01
 CO2(g)            -0.82   1.515e-01  0.998   2.997e-02   1.438e-01   1.138e-01
 H2O(g)            -1.50   3.150e-02  0.997   2.977e-02   2.989e-02   1.178e-04
-N2(g)             -2.06   8.752e-03  1.000   0.000e+00   8.307e-03   8.307e-03
+N2(g)             -2.06   8.751e-03  1.000   0.000e+00   8.306e-03   8.306e-03
 
 -----------------------------Solution composition------------------------------
 
 	Elements           Molality       Moles
 
-	C                 1.123e-02   1.123e-02
-	Ca                2.501e-03   2.502e-03
-	N                 8.857e-04   8.858e-04
+	C                 1.114e-02   1.114e-02
+	Ca                2.452e-03   2.453e-03
+	N                 8.876e-04   8.878e-04
 
 ----------------------------Description of solution----------------------------
 
-                                       pH  =   6.361      Charge balance
-                                       pe  =  -3.140      Adjusted to redox equilibrium
+                                       pH  =   6.360      Charge balance
+                                       pe  =  -3.139      Adjusted to redox equilibrium
       Specific Conductance (µS/cm,  25°C)  = 491
-                          Density (g/cm³)  =   0.99743
-                               Volume (L)  =   1.00344
-                        Viscosity (mPa s)  =   0.89336
+                          Density (g/cm³)  =   0.99742
+                               Volume (L)  =   1.00345
+                        Viscosity (mPa s)  =   0.89337
                         Activity of water  =   1.000
-                 Ionic strength (mol/kgw)  =   8.132e-03
+                 Ionic strength (mol/kgw)  =   8.155e-03
                        Mass of water (kg)  =   1.000e+00
-                 Total alkalinity (eq/kg)  =   5.876e-03
-                       Total CO2 (mol/kg)  =   1.101e-02
+                 Total alkalinity (eq/kg)  =   5.781e-03
+                       Total CO2 (mol/kg)  =   1.092e-02
                          Temperature (°C)  =  25.00
                            Pressure (atm)  =  0.33
                   Electrical balance (eq)  =  -1.217e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
                                Iterations  =  32
                                   Total H  = 1.110406e+02
-                                  Total O  = 5.554310e+01
+                                  Total O  = 5.554286e+01
 
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
    Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
-   H+              4.740e-07   4.359e-07    -6.324    -6.361    -0.036      0.00
-   OH-             2.555e-08   2.321e-08    -7.593    -7.634    -0.042     -4.05
+   H+              4.750e-07   4.369e-07    -6.323    -6.360    -0.036      0.00
+   OH-             2.550e-08   2.316e-08    -7.593    -7.635    -0.042     -4.05
    H2O             5.551e+01   9.998e-01     1.744    -0.000     0.000     18.07
 C(-4)         2.173e-04
    CH4             2.173e-04   2.177e-04    -3.663    -3.662     0.001     35.45
-C(4)          1.101e-02
-   HCO3-           5.750e-03   5.249e-03    -2.240    -2.280    -0.040     24.63
+C(4)          1.092e-02
+   HCO3-           5.738e-03   5.237e-03    -2.241    -2.281    -0.040     24.64
    CO2             5.139e-03   5.146e-03    -2.289    -2.289     0.001     34.43
-   CaHCO3+         1.209e-04   1.105e-04    -3.918    -3.957    -0.039      9.72
-   CaCO3           1.562e-06   1.565e-06    -5.806    -5.805     0.001    -14.60
-   CO3-2           8.135e-07   5.646e-07    -6.090    -6.248    -0.159     -3.71
+   CaHCO3+         3.699e-05   3.381e-05    -4.432    -4.471    -0.039    122.68
+   CaCO3           1.577e-06   1.580e-06    -5.802    -5.801     0.001    -14.60
+   CO3-2           8.103e-07   5.622e-07    -6.091    -6.250    -0.159     -3.71
    (CO2)2          4.851e-07   4.860e-07    -6.314    -6.313     0.001     68.87
-Ca            2.501e-03
-   Ca+2            2.379e-03   1.650e-03    -2.624    -2.783    -0.159    -17.96
-   CaHCO3+         1.209e-04   1.105e-04    -3.918    -3.957    -0.039      9.72
-   CaCO3           1.562e-06   1.565e-06    -5.806    -5.805     0.001    -14.60
-   CaOH+           6.900e-10   6.280e-10    -9.161    -9.202    -0.041     (0)  
+Ca            2.452e-03
+   Ca+2            2.414e-03   1.673e-03    -2.617    -2.776    -0.159    -17.96
+   CaHCO3+         3.699e-05   3.381e-05    -4.432    -4.471    -0.039    122.68
+   CaCO3           1.577e-06   1.580e-06    -5.802    -5.801     0.001    -14.60
+   CaOH+           6.985e-10   6.355e-10    -9.156    -9.197    -0.041     (0)  
 H(0)          5.119e-10
    H2              2.560e-10   2.564e-10    -9.592    -9.591     0.001     28.61
-N(-3)         8.740e-04
-   NH4+            8.730e-04   7.910e-04    -3.059    -3.102    -0.043     (0)  
+N(-3)         8.760e-04
+   NH4+            8.749e-04   7.927e-04    -3.058    -3.101    -0.043     (0)  
    NH3             1.032e-06   1.034e-06    -5.986    -5.985     0.001     (0)  
 N(0)          1.166e-05
-   N2              5.831e-06   5.842e-06    -5.234    -5.233     0.001     29.29
+   N2              5.830e-06   5.841e-06    -5.234    -5.234     0.001     29.29
 N(3)          0.000e+00
-   NO2-            0.000e+00   0.000e+00   -61.523   -61.565    -0.042     25.02
+   NO2-            0.000e+00   0.000e+00   -61.524   -61.566    -0.042     25.02
 N(5)          0.000e+00
-   NO3-            0.000e+00   0.000e+00   -83.652   -83.694    -0.042     29.55
+   NO3-            0.000e+00   0.000e+00   -83.653   -83.695    -0.042     29.55
 O(0)          0.000e+00
    O2              0.000e+00   0.000e+00   -73.199   -73.198     0.001     30.40
 
@@ -2955,7 +2955,7 @@ Total pressure:  0.60      atmospheres          (Peng-Robinson calculation)
                                             ----------------------------------
 Component         log P           P    phi     Initial       Final       Delta
 
-CH4(g)            -0.56   2.757e-01  0.999   2.657e-22   2.620e-01   2.620e-01
+CH4(g)            -0.56   2.757e-01  0.999   2.664e-22   2.620e-01   2.620e-01
 CO2(g)            -0.57   2.711e-01  0.997   2.997e-02   2.575e-01   2.275e-01
 H2O(g)            -1.50   3.154e-02  0.996   2.977e-02   2.997e-02   1.923e-04
 N2(g)             -1.76   1.738e-02  1.000   0.000e+00   1.651e-02   1.651e-02
@@ -2964,62 +2964,62 @@ N2(g)             -1.76   1.738e-02  1.000   0.000e+00   1.651e-02   1.651e-02
 
 	Elements           Molality       Moles
 
-	C                 1.657e-02   1.658e-02
-	Ca                2.501e-03   2.502e-03
-	N                 1.979e-03   1.979e-03
+	C                 1.647e-02   1.648e-02
+	Ca                2.452e-03   2.453e-03
+	N                 1.980e-03   1.980e-03
 
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.180      Charge balance
                                        pe  =  -2.966      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  25°C)  = 531
-                          Density (g/cm³)  =   0.99754
+      Specific Conductance (µS/cm,  25°C)  = 532
+                          Density (g/cm³)  =   0.99753
                                Volume (L)  =   1.00381
-                        Viscosity (mPa s)  =   0.89376
+                        Viscosity (mPa s)  =   0.89378
                         Activity of water  =   1.000
-                 Ionic strength (mol/kgw)  =   9.175e-03
+                 Ionic strength (mol/kgw)  =   9.223e-03
                        Mass of water (kg)  =   1.000e+00
-                 Total alkalinity (eq/kg)  =   6.957e-03
-                       Total CO2 (mol/kg)  =   1.614e-02
+                 Total alkalinity (eq/kg)  =   6.860e-03
+                       Total CO2 (mol/kg)  =   1.604e-02
                          Temperature (°C)  =  25.00
                            Pressure (atm)  =  0.60
                   Electrical balance (eq)  =  -1.217e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
                                Iterations  =  33
                                   Total H  = 1.110692e+02
-                                  Total O  = 5.556560e+01
+                                  Total O  = 5.556535e+01
 
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
    Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
-   H+              7.210e-07   6.605e-07    -6.142    -6.180    -0.038      0.00
+   H+              7.213e-07   6.607e-07    -6.142    -6.180    -0.038      0.00
    OH-             1.695e-08   1.532e-08    -7.771    -7.815    -0.044     -4.04
    H2O             5.551e+01   9.996e-01     1.744    -0.000     0.000     18.07
 C(-4)         4.337e-04
    CH4             4.337e-04   4.346e-04    -3.363    -3.362     0.001     35.45
-C(4)          1.614e-02
+C(4)          1.604e-02
    CO2             9.180e-03   9.193e-03    -2.037    -2.037     0.001     34.43
-   HCO3-           6.813e-03   6.189e-03    -2.167    -2.208    -0.042     24.64
-   CaHCO3+         1.393e-04   1.268e-04    -3.856    -3.897    -0.041      9.72
+   HCO3-           6.813e-03   6.187e-03    -2.167    -2.209    -0.042     24.64
+   CaHCO3+         4.294e-05   3.905e-05    -4.367    -4.408    -0.041    122.69
    (CO2)2          1.548e-06   1.551e-06    -5.810    -5.809     0.001     68.87
-   CaCO3           1.183e-06   1.185e-06    -5.927    -5.926     0.001    -14.60
-   CO3-2           6.455e-07   4.394e-07    -6.190    -6.357    -0.167     -3.69
-Ca            2.501e-03
-   Ca+2            2.360e-03   1.605e-03    -2.627    -2.794    -0.167    -17.94
-   CaHCO3+         1.393e-04   1.268e-04    -3.856    -3.897    -0.041      9.72
-   CaCO3           1.183e-06   1.185e-06    -5.927    -5.926     0.001    -14.60
-   CaOH+           4.454e-10   4.033e-10    -9.351    -9.394    -0.043     (0)  
+   CaCO3           1.205e-06   1.207e-06    -5.919    -5.918     0.001    -14.60
+   CO3-2           6.457e-07   4.392e-07    -6.190    -6.357    -0.167     -3.69
+Ca            2.452e-03
+   Ca+2            2.408e-03   1.636e-03    -2.618    -2.786    -0.168    -17.94
+   CaHCO3+         4.294e-05   3.905e-05    -4.367    -4.408    -0.041    122.69
+   CaCO3           1.205e-06   1.207e-06    -5.919    -5.918     0.001    -14.60
+   CaOH+           4.540e-10   4.109e-10    -9.343    -9.386    -0.043     (0)  
 H(0)          5.262e-10
    H2              2.631e-10   2.636e-10    -9.580    -9.579     0.001     28.61
 N(-3)         1.956e-03
-   NH4+            1.954e-03   1.760e-03    -2.709    -2.754    -0.045     (0)  
+   NH4+            1.955e-03   1.761e-03    -2.709    -2.754    -0.045     (0)  
    NH3             1.516e-06   1.519e-06    -5.819    -5.818     0.001     (0)  
 N(0)          2.315e-05
    N2              1.158e-05   1.160e-05    -4.936    -4.936     0.001     29.29
 N(3)          0.000e+00
-   NO2-            0.000e+00   0.000e+00   -61.570   -61.614    -0.045     25.03
+   NO2-            0.000e+00   0.000e+00   -61.570   -61.615    -0.045     25.03
 N(5)          0.000e+00
    NO3-            0.000e+00   0.000e+00   -83.711   -83.756    -0.045     29.55
 O(0)          0.000e+00
@@ -3029,8 +3029,8 @@ O(0)          0.000e+00
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
-  Aragonite        -0.82     -9.15   -8.34  CaCO3
-  Calcite          -0.67     -9.15   -8.48  CaCO3
+  Aragonite        -0.81     -9.14   -8.34  CaCO3
+  Calcite          -0.66     -9.14   -8.48  CaCO3
   CH4(g)           -0.56     -3.36   -2.80  CH4	 Pressure   0.3 atm, phi 0.999
   CO2(g)           -0.57     -2.04   -1.47  CO2	 Pressure   0.3 atm, phi 0.997
   H2(g)            -6.48     -9.58   -3.10  H2
@@ -3075,7 +3075,7 @@ Total pressure:  1.13      atmospheres          (Peng-Robinson calculation)
                                             ----------------------------------
 Component         log P           P    phi     Initial       Final       Delta
 
-CH4(g)            -0.26   5.504e-01  0.998   2.657e-22   5.238e-01   5.238e-01
+CH4(g)            -0.26   5.504e-01  0.998   2.664e-22   5.238e-01   5.238e-01
 CO2(g)            -0.29   5.096e-01  0.994   2.997e-02   4.850e-01   4.550e-01
 H2O(g)            -1.50   3.165e-02  0.992   2.977e-02   3.012e-02   3.446e-04
 N2(g)             -1.46   3.459e-02  1.001   0.000e+00   3.292e-02   3.292e-02
@@ -3084,64 +3084,64 @@ N2(g)             -1.46   3.459e-02  1.001   0.000e+00   3.292e-02   3.292e-02
 
 	Elements           Molality       Moles
 
-	C                 2.718e-02   2.721e-02
-	Ca                2.500e-03   2.502e-03
-	N                 4.158e-03   4.161e-03
+	C                 2.708e-02   2.710e-02
+	Ca                2.451e-03   2.453e-03
+	N                 4.153e-03   4.157e-03
 
 ----------------------------Description of solution----------------------------
 
-                                       pH  =   6.021      Charge balance
-                                       pe  =  -2.810      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  25°C)  = 610
-                          Density (g/cm³)  =   0.99775
-                               Volume (L)  =   1.00453
-                        Viscosity (mPa s)  =   0.89456
+                                       pH  =   6.022      Charge balance
+                                       pe  =  -2.811      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm,  25°C)  = 614
+                          Density (g/cm³)  =   0.99773
+                               Volume (L)  =   1.00454
+                        Viscosity (mPa s)  =   0.89459
                         Activity of water  =   0.999
-                 Ionic strength (mol/kgw)  =   1.126e-02
+                 Ionic strength (mol/kgw)  =   1.135e-02
                        Mass of water (kg)  =   1.001e+00
-                 Total alkalinity (eq/kg)  =   9.111e-03
-                       Total CO2 (mol/kg)  =   2.632e-02
+                 Total alkalinity (eq/kg)  =   9.009e-03
+                       Total CO2 (mol/kg)  =   2.622e-02
                          Temperature (°C)  =  25.00
                            Pressure (atm)  =  1.13
-                  Electrical balance (eq)  =  -1.206e-09
+                  Electrical balance (eq)  =  -1.204e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
                                Iterations  =  35
                                   Total H  = 1.111264e+02
-                                  Total O  = 5.561047e+01
+                                  Total O  = 5.561022e+01
 
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
    Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
-   H+              1.047e-06   9.523e-07    -5.980    -6.021    -0.041      0.00
-   OH-             1.187e-08   1.062e-08    -7.925    -7.974    -0.048     -4.03
+   H+              1.046e-06   9.508e-07    -5.981    -6.022    -0.041      0.00
+   OH-             1.189e-08   1.064e-08    -7.925    -7.973    -0.048     -4.02
    H2O             5.551e+01   9.994e-01     1.744    -0.000     0.000     18.07
-C(-4)         8.642e-04
-   CH4             8.642e-04   8.664e-04    -3.063    -3.062     0.001     35.46
-C(4)          2.632e-02
+C(-4)         8.641e-04
+   CH4             8.641e-04   8.664e-04    -3.063    -3.062     0.001     35.46
+C(4)          2.622e-02
    CO2             1.720e-02   1.723e-02    -1.764    -1.764     0.001     34.43
-   HCO3-           8.933e-03   8.044e-03    -2.049    -2.095    -0.046     24.65
-   CaHCO3+         1.738e-04   1.567e-04    -3.760    -3.805    -0.045      9.73
-   (CO2)2          5.435e-06   5.449e-06    -5.265    -5.264     0.001     68.87
-   CaCO3           1.014e-06   1.016e-06    -5.994    -5.993     0.001    -14.60
-   CO3-2           6.027e-07   3.962e-07    -6.220    -6.402    -0.182     -3.64
-Ca            2.500e-03
-   Ca+2            2.325e-03   1.527e-03    -2.634    -2.816    -0.182    -17.91
-   CaHCO3+         1.738e-04   1.567e-04    -3.760    -3.805    -0.045      9.73
-   CaCO3           1.014e-06   1.016e-06    -5.994    -5.993     0.001    -14.60
-   CaOH+           2.966e-10   2.660e-10    -9.528    -9.575    -0.047     (0)  
+   HCO3-           8.951e-03   8.057e-03    -2.048    -2.094    -0.046     24.66
+   CaHCO3+         5.413e-05   4.881e-05    -4.267    -4.311    -0.045    122.69
+   (CO2)2          5.435e-06   5.450e-06    -5.265    -5.264     0.001     68.87
+   CaCO3           1.047e-06   1.049e-06    -5.980    -5.979     0.001    -14.60
+   CO3-2           6.054e-07   3.974e-07    -6.218    -6.401    -0.183     -3.64
+Ca            2.451e-03
+   Ca+2            2.396e-03   1.572e-03    -2.621    -2.804    -0.183    -17.91
+   CaHCO3+         5.413e-05   4.881e-05    -4.267    -4.311    -0.045    122.69
+   CaCO3           1.047e-06   1.049e-06    -5.980    -5.979     0.001    -14.60
+   CaOH+           3.058e-10   2.742e-10    -9.515    -9.562    -0.047     (0)  
 H(0)          5.340e-10
    H2              2.670e-10   2.677e-10    -9.574    -9.572     0.001     28.61
-N(-3)         4.112e-03
-   NH4+            4.110e-03   3.665e-03    -2.386    -2.436    -0.050     (0)  
+N(-3)         4.107e-03
+   NH4+            4.105e-03   3.659e-03    -2.387    -2.437    -0.050     (0)  
    NH3             2.187e-06   2.193e-06    -5.660    -5.659     0.001     (0)  
 N(0)          4.606e-05
    N2              2.303e-05   2.309e-05    -4.638    -4.637     0.001     29.29
 N(3)          0.000e+00
-   NO2-            0.000e+00   0.000e+00   -61.585   -61.634    -0.049     25.04
+   NO2-            0.000e+00   0.000e+00   -61.584   -61.633    -0.049     25.04
 N(5)          0.000e+00
-   NO3-            0.000e+00   0.000e+00   -83.733   -83.782    -0.049     29.56
+   NO3-            0.000e+00   0.000e+00   -83.732   -83.781    -0.049     29.56
 O(0)          0.000e+00
    O2              0.000e+00   0.000e+00   -73.237   -73.236     0.001     30.40
 
@@ -3149,8 +3149,8 @@ O(0)          0.000e+00
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
-  Aragonite        -0.88     -9.22   -8.34  CaCO3
-  Calcite          -0.74     -9.22   -8.48  CaCO3
+  Aragonite        -0.87     -9.20   -8.34  CaCO3
+  Calcite          -0.72     -9.20   -8.48  CaCO3
   CH4(g)           -0.26     -3.06   -2.80  CH4	 Pressure   0.6 atm, phi 0.998
   CO2(g)           -0.30     -1.76   -1.47  CO2	 Pressure   0.5 atm, phi 0.994
   H2(g)            -6.47     -9.57   -3.10  H2
diff --git a/ex7.sel b/ex7.sel
index bb927faa..ce9b0612 100644
--- a/ex7.sel
+++ b/ex7.sel
@@ -1,28 +1,28 @@
          sim	       state	    reaction	   si_CO2(g)	   si_CH4(g)	    si_N2(g)	   si_NH3(g)	    pressure	   total mol	      volume	    g_CO2(g)	    g_CH4(g)	     g_N2(g)	    g_NH3(g)	
            1	      i_soln	         -99	   -999.9990	   -999.9990	   -999.9990	   -999.9990	  0.0000e+00	  0.0000e+00	  0.0000e+00	  0.0000e+00	  0.0000e+00	  0.0000e+00	  0.0000e+00	
-           1	       react	         -99	     -1.5001	    -21.5524	   -999.9990	   -999.9990	  0.0000e+00	  0.0000e+00	  0.0000e+00	  0.0000e+00	  0.0000e+00	  0.0000e+00	  0.0000e+00	
-           2	       react	  1.0000e-03	     -1.3544	     -0.4983	     -3.9804	     -8.3808	  1.1000e+00	  0.0000e+00	  0.0000e+00	  0.0000e+00	  0.0000e+00	  0.0000e+00	  0.0000e+00	
-           2	       react	  2.0000e-03	     -1.2454	     -0.1973	     -3.7279	     -8.1825	  1.1000e+00	  0.0000e+00	  0.0000e+00	  0.0000e+00	  0.0000e+00	  0.0000e+00	  0.0000e+00	
-           2	       react	  3.0000e-03	     -1.1582	     -0.0212	     -3.6047	     -8.0876	  1.1000e+00	  0.0000e+00	  0.0000e+00	  0.0000e+00	  0.0000e+00	  0.0000e+00	  0.0000e+00	
-           2	       react	  4.0000e-03	     -1.0914	     -0.0069	     -3.4389	     -8.0244	  1.1000e+00	  5.0197e-04	  1.1134e-02	  3.7187e-05	  4.5021e-04	  1.6610e-07	  0.0000e+00	
-           2	       react	  8.0000e-03	     -0.9098	     -0.0262	     -3.0143	     -7.8874	  1.1000e+00	  2.9373e-03	  6.5142e-02	  3.3055e-04	  2.5198e-03	  2.5836e-06	  0.0000e+00	
-           2	       react	  1.6000e-02	     -0.7177	     -0.0600	     -2.5772	     -7.7536	  1.1000e+00	  8.3718e-03	  1.8563e-01	  1.4663e-03	  6.6449e-03	  2.0143e-05	  0.0000e+00	
-           2	       react	  3.2000e-02	     -0.5499	     -0.1104	     -2.1263	     -7.6101	  1.1000e+00	  2.1071e-02	  4.6708e-01	  5.4326e-03	  1.4890e-02	  1.4316e-04	  0.0000e+00	
-           2	       react	  6.4000e-02	     -0.4348	     -0.1673	     -1.7739	     -7.4984	  1.1000e+00	  5.0847e-02	  1.1268e+00	  1.7087e-02	  3.1521e-02	  7.7758e-04	  0.0000e+00	
-           2	       react	  1.2500e-01	     -0.3738	     -0.2103	     -1.5956	     -7.4482	  1.1000e+00	  1.1309e-01	  2.5057e+00	  4.3730e-02	  6.3498e-02	  2.6073e-03	  0.0000e+00	
-           2	       react	  2.5000e-01	     -0.3427	     -0.2370	     -1.5130	     -7.4286	  1.1000e+00	  2.4478e-01	  5.4231e+00	  1.0169e-01	  1.2922e-01	  6.8255e-03	  0.0000e+00	
-           2	       react	  5.0000e-01	     -0.3277	     -0.2513	     -1.4759	     -7.4210	  1.1000e+00	  5.1044e-01	  1.1308e+01	  2.1949e-01	  2.6076e-01	  1.5502e-02	  0.0000e+00	
-           2	       react	  1.0000e+00	     -0.3204	     -0.2586	     -1.4585	     -7.4178	  1.1000e+00	  1.0429e+00	  2.3104e+01	  4.5605e-01	  5.2387e-01	  3.2966e-02	  0.0000e+00	
-           3	       i_gas	         -99	     -1.5001	    -21.5524	   -999.9990	   -999.9990	  0.0000e+00	  0.0000e+00	  0.0000e+00	  0.0000e+00	  0.0000e+00	  0.0000e+00	  0.0000e+00	
-           3	       react	  1.0000e-03	     -1.4939	     -3.2574	     -4.4528	     -9.5993	  6.4110e-02	  6.0800e-02	  2.3190e+01	  3.0424e-02	  5.2421e-04	  3.3422e-05	  0.0000e+00	
-           3	       react	  2.0000e-03	     -1.4874	     -2.9563	     -4.1503	     -9.3376	  6.5179e-02	  6.1814e-02	  2.3190e+01	  3.0880e-02	  1.0486e-03	  6.7072e-05	  0.0000e+00	
-           3	       react	  3.0000e-03	     -1.4811	     -2.7802	     -3.9735	     -9.1855	  6.6249e-02	  6.2828e-02	  2.3190e+01	  3.1336e-02	  1.5730e-03	  1.0078e-04	  0.0000e+00	
-           3	       react	  4.0000e-03	     -1.4748	     -2.6552	     -3.8480	     -9.0783	  6.7318e-02	  6.3843e-02	  2.3190e+01	  3.1792e-02	  2.0975e-03	  1.3452e-04	  0.0000e+00	
-           3	       react	  8.0000e-03	     -1.4506	     -2.3542	     -3.5461	     -8.8235	  7.1596e-02	  6.7900e-02	  2.3190e+01	  3.3615e-02	  4.1954e-03	  2.6960e-04	  0.0000e+00	
-           3	       react	  1.6000e-02	     -1.4059	     -2.0531	     -3.2447	     -8.5767	  8.0152e-02	  7.6015e-02	  2.3190e+01	  3.7262e-02	  8.3911e-03	  5.3973e-04	  0.0000e+00	
-           3	       react	  3.2000e-02	     -1.3283	     -1.7522	     -2.9439	     -8.3425	  9.7259e-02	  9.2242e-02	  2.3190e+01	  4.4554e-02	  1.6782e-02	  1.0788e-03	  0.0000e+00	
-           3	       react	  6.4000e-02	     -1.2055	     -1.4513	     -2.6441	     -8.1258	  1.3145e-01	  1.2468e-01	  2.3190e+01	  5.9133e-02	  3.3559e-02	  2.1518e-03	  0.0000e+00	
-           3	       react	  1.2500e-01	     -1.0385	     -1.1608	     -2.3556	     -7.9353	  1.9656e-01	  1.8648e-01	  2.3190e+01	  8.6909e-02	  6.5530e-02	  4.1820e-03	  0.0000e+00	
-           3	       react	  2.5000e-01	     -0.8204	     -0.8602	     -2.0577	     -7.7555	  3.2979e-01	  3.1300e-01	  2.3190e+01	  1.4379e-01	  1.3102e-01	  8.3071e-03	  0.0000e+00	
-           3	       react	  5.0000e-01	     -0.5684	     -0.5600	     -1.7598	     -7.5884	  5.9573e-01	  5.6594e-01	  2.3190e+01	  2.5750e-01	  2.6196e-01	  1.6510e-02	  0.0000e+00	
-           3	       react	  1.0000e+00	     -0.2955	     -0.2603	     -1.4608	     -7.4290	  1.1262e+00	  1.0719e+00	  2.3190e+01	  4.8499e-01	  5.2384e-01	  3.2919e-02	  0.0000e+00	
+           1	       react	         -99	     -1.5001	    -21.5512	   -999.9990	   -999.9990	  0.0000e+00	  0.0000e+00	  0.0000e+00	  0.0000e+00	  0.0000e+00	  0.0000e+00	  0.0000e+00	
+           2	       react	  1.0000e-03	     -1.3544	     -0.4983	     -3.9846	     -8.3828	  1.1000e+00	  0.0000e+00	  0.0000e+00	  0.0000e+00	  0.0000e+00	  0.0000e+00	  0.0000e+00	
+           2	       react	  2.0000e-03	     -1.2454	     -0.1973	     -3.7319	     -8.1845	  1.1000e+00	  0.0000e+00	  0.0000e+00	  0.0000e+00	  0.0000e+00	  0.0000e+00	  0.0000e+00	
+           2	       react	  3.0000e-03	     -1.1582	     -0.0212	     -3.6085	     -8.0895	  1.1000e+00	  0.0000e+00	  0.0000e+00	  0.0000e+00	  0.0000e+00	  0.0000e+00	  0.0000e+00	
+           2	       react	  4.0000e-03	     -1.0914	     -0.0069	     -3.4425	     -8.0262	  1.1000e+00	  5.0196e-04	  1.1134e-02	  3.7187e-05	  4.5021e-04	  1.6474e-07	  0.0000e+00	
+           2	       react	  8.0000e-03	     -0.9098	     -0.0262	     -3.0171	     -7.8889	  1.1000e+00	  2.9372e-03	  6.5141e-02	  3.3055e-04	  2.5198e-03	  2.5666e-06	  0.0000e+00	
+           2	       react	  1.6000e-02	     -0.7177	     -0.0600	     -2.5789	     -7.7545	  1.1000e+00	  8.3716e-03	  1.8562e-01	  1.4663e-03	  6.6448e-03	  2.0062e-05	  0.0000e+00	
+           2	       react	  3.2000e-02	     -0.5499	     -0.1104	     -2.1267	     -7.6103	  1.1000e+00	  2.1071e-02	  4.6708e-01	  5.4325e-03	  1.4890e-02	  1.4303e-04	  0.0000e+00	
+           2	       react	  6.4000e-02	     -0.4348	     -0.1673	     -1.7737	     -7.4983	  1.1000e+00	  5.0849e-02	  1.1269e+00	  1.7088e-02	  3.1521e-02	  7.7795e-04	  0.0000e+00	
+           2	       react	  1.2500e-01	     -0.3738	     -0.2103	     -1.5954	     -7.4481	  1.1000e+00	  1.1309e-01	  2.5058e+00	  4.3732e-02	  6.3499e-02	  2.6085e-03	  0.0000e+00	
+           2	       react	  2.5000e-01	     -0.3427	     -0.2370	     -1.5129	     -7.4285	  1.1000e+00	  2.4478e-01	  5.4232e+00	  1.0169e-01	  1.2922e-01	  6.8273e-03	  0.0000e+00	
+           2	       react	  5.0000e-01	     -0.3277	     -0.2513	     -1.4759	     -7.4210	  1.1000e+00	  5.1044e-01	  1.1309e+01	  2.1950e-01	  2.6076e-01	  1.5504e-02	  0.0000e+00	
+           2	       react	  1.0000e+00	     -0.3204	     -0.2586	     -1.4585	     -7.4178	  1.1000e+00	  1.0429e+00	  2.3104e+01	  4.5606e-01	  5.2388e-01	  3.2968e-02	  0.0000e+00	
+           3	       i_gas	         -99	     -1.5001	    -21.5512	   -999.9990	   -999.9990	  0.0000e+00	  0.0000e+00	  0.0000e+00	  0.0000e+00	  0.0000e+00	  0.0000e+00	  0.0000e+00	
+           3	       react	  1.0000e-03	     -1.4939	     -3.2574	     -4.4529	     -9.5994	  6.4111e-02	  6.0800e-02	  2.3190e+01	  3.0424e-02	  5.2421e-04	  3.3415e-05	  0.0000e+00	
+           3	       react	  2.0000e-03	     -1.4874	     -2.9563	     -4.1504	     -9.3376	  6.5180e-02	  6.1814e-02	  2.3190e+01	  3.0880e-02	  1.0486e-03	  6.7058e-05	  0.0000e+00	
+           3	       react	  3.0000e-03	     -1.4811	     -2.7802	     -3.9735	     -9.1856	  6.6249e-02	  6.2828e-02	  2.3190e+01	  3.1336e-02	  1.5730e-03	  1.0076e-04	  0.0000e+00	
+           3	       react	  4.0000e-03	     -1.4748	     -2.6552	     -3.8481	     -9.0783	  6.7318e-02	  6.3843e-02	  2.3190e+01	  3.1792e-02	  2.0975e-03	  1.3450e-04	  0.0000e+00	
+           3	       react	  8.0000e-03	     -1.4506	     -2.3542	     -3.5462	     -8.8236	  7.1596e-02	  6.7900e-02	  2.3190e+01	  3.3615e-02	  4.1953e-03	  2.6955e-04	  0.0000e+00	
+           3	       react	  1.6000e-02	     -1.4059	     -2.0531	     -3.2448	     -8.5767	  8.0152e-02	  7.6015e-02	  2.3190e+01	  3.7262e-02	  8.3911e-03	  5.3964e-04	  0.0000e+00	
+           3	       react	  3.2000e-02	     -1.3283	     -1.7522	     -2.9440	     -8.3426	  9.7258e-02	  9.2242e-02	  2.3190e+01	  4.4554e-02	  1.6782e-02	  1.0786e-03	  0.0000e+00	
+           3	       react	  6.4000e-02	     -1.2055	     -1.4513	     -2.6442	     -8.1259	  1.3145e-01	  1.2468e-01	  2.3190e+01	  5.9133e-02	  3.3559e-02	  2.1514e-03	  0.0000e+00	
+           3	       react	  1.2500e-01	     -1.0385	     -1.1608	     -2.3557	     -7.9353	  1.9656e-01	  1.8647e-01	  2.3190e+01	  8.6908e-02	  6.5529e-02	  4.1813e-03	  0.0000e+00	
+           3	       react	  2.5000e-01	     -0.8204	     -0.8602	     -2.0578	     -7.7555	  3.2978e-01	  3.1300e-01	  2.3190e+01	  1.4379e-01	  1.3102e-01	  8.3061e-03	  0.0000e+00	
+           3	       react	  5.0000e-01	     -0.5684	     -0.5600	     -1.7598	     -7.5885	  5.9573e-01	  5.6594e-01	  2.3190e+01	  2.5750e-01	  2.6196e-01	  1.6510e-02	  0.0000e+00	
+           3	       react	  1.0000e+00	     -0.2955	     -0.2603	     -1.4608	     -7.4289	  1.1262e+00	  1.0719e+00	  2.3190e+01	  4.8499e-01	  5.2384e-01	  3.2922e-02	  0.0000e+00	
diff --git a/ex8.out b/ex8.out
index 3ab92227..37d31d32 100644
--- a/ex8.out
+++ b/ex8.out
@@ -13,7 +13,7 @@ Reading data base.
 	EXCHANGE_SPECIES
 	SURFACE_MASTER_SPECIES
 	SURFACE_SPECIES
-	CALCULATE_VALUES
+	MEAN_GAMMAS
 	RATES
 	END
 ------------------------------------
diff --git a/ex9.out b/ex9.out
index 431aa3d0..349afdd3 100644
--- a/ex9.out
+++ b/ex9.out
@@ -13,7 +13,7 @@ Reading data base.
 	EXCHANGE_SPECIES
 	SURFACE_MASTER_SPECIES
 	SURFACE_SPECIES
-	CALCULATE_VALUES
+	MEAN_GAMMAS
 	RATES
 	END
 ------------------------------------

From 09af2d5b127a8efe403f47751c7c8465ec94874d Mon Sep 17 00:00:00 2001
From: Darth Vader <darth@empire.com>
Date: Mon, 27 May 2024 19:31:40 +0000
Subject: [PATCH 170/384] Squashed 'phreeqcpp/' changes from cb6d9f4..3d5242f

3d5242f bug in processing ISOTOPE_RATIOS
034e921 added commented code to check e- in non-master species.

git-subtree-dir: phreeqcpp
git-subtree-split: 3d5242f5ccaf56cbcad48d33caee0340fb97da65
---
 tidy.cpp      | 10 ++++++++++
 utilities.cpp |  4 ++++
 2 files changed, 14 insertions(+)

diff --git a/tidy.cpp b/tidy.cpp
index 5769b4f5..35ddce08 100644
--- a/tidy.cpp
+++ b/tidy.cpp
@@ -5431,6 +5431,16 @@ tidy_isotope_ratios(void)
 		/*
 		 * Mark master species list as minor isotope
 		 */
+		if (isotope_ratio[i]->isotope_name == NULL)
+		{
+
+			input_error++;
+			error_string = sformatf(
+				"For ISOTOPE_RATIO, did not find ISOTOPE name for this isotope ratio %s",
+				isotope_ratio[i]->name);
+			error_msg(error_string, CONTINUE);
+			continue;
+		}
 		master_isotope_ptr =
 			master_isotope_search(isotope_ratio[i]->isotope_name);
 		if (master_isotope_ptr == NULL)
diff --git a/utilities.cpp b/utilities.cpp
index 79dfae7f..b2ff4839 100644
--- a/utilities.cpp
+++ b/utilities.cpp
@@ -41,6 +41,10 @@ calc_alk(CReaction& rxn_ref)
 			break;
 		}
 		return_value += r_token->coef * master_ptr->alk;
+		//if (strcmp(r_token->name, "e-") == 0 && strcmp(rxn_ref.token[0].name,"e-") != 0)
+		//{
+		//	std::cerr << rxn_ref.token[0].name << "   Non-master species has e- in reaction.\n";
+		//}
 		r_token++;
 	}
 	return (return_value);

From 067a8b1aaa326cecf6a1b5a167fe88448ef1e0b2 Mon Sep 17 00:00:00 2001
From: Darth Vader <darth@empire.com>
Date: Wed, 29 May 2024 19:05:39 +0000
Subject: [PATCH 171/384] Squashed 'phreeqcpp/' changes from 3d5242f..e2f4d06

e2f4d06 updated InternalCopy
d8abe83 Fixed problem with N vs NO3, for example, converting units with calculated density. Now gives same result for N or NO3.

git-subtree-dir: phreeqcpp
git-subtree-split: e2f4d060cd01b0b9912f0da7aa6c7cc20f77a9c5
---
 Phreeqc.cpp   |  5 ++++-
 Phreeqc.h     |  3 +++
 basicsubs.cpp | 21 ++++++++++++++++++---
 mainsubs.cpp  |  2 ++
 prep.cpp      |  4 ++++
 5 files changed, 31 insertions(+), 4 deletions(-)

diff --git a/Phreeqc.cpp b/Phreeqc.cpp
index d89c6dec..25d903af 100644
--- a/Phreeqc.cpp
+++ b/Phreeqc.cpp
@@ -1722,7 +1722,10 @@ Phreeqc::InternalCopy(const Phreeqc* pSrc)
 	viscos_0 = pSrc->viscos_0;
 	viscos_0_25 = pSrc->viscos_0_25; // viscosity of the solution, of pure water, of pure water at 25 C
 	density_x = pSrc->density_x;
-	cell_pore_volume = pSrc->cell_pore_volume;;
+	solution_volume_x = pSrc->solution_volume_x;
+	solution_mass_x = pSrc->solution_mass_x;
+	kgw_kgs = pSrc->kgw_kgs;
+	cell_pore_volume = pSrc->cell_pore_volume;
 	cell_porosity = pSrc->cell_porosity;
 	cell_volume = pSrc->cell_volume;
 	cell_saturation = pSrc->cell_saturation;
diff --git a/Phreeqc.h b/Phreeqc.h
index 225c52bd..be150845 100644
--- a/Phreeqc.h
+++ b/Phreeqc.h
@@ -1523,6 +1523,7 @@ protected:
 	int iterations;
 	int gamma_iterations;
 	size_t density_iterations;
+	LDBLE kgw_kgs;
 	int run_reactions_iterations;
 	int overall_iterations;
 
@@ -1629,6 +1630,8 @@ protected:
 	int print_viscosity;
 	LDBLE viscos, viscos_0, viscos_0_25; // viscosity of the solution, of pure water, of pure water at 25 C
 	LDBLE density_x;
+	LDBLE solution_volume_x;
+	LDBLE solution_mass_x;
 	LDBLE cell_pore_volume;
 	LDBLE cell_porosity;
 	LDBLE cell_volume;
diff --git a/basicsubs.cpp b/basicsubs.cpp
index 7b5a6f28..14744601 100644
--- a/basicsubs.cpp
+++ b/basicsubs.cpp
@@ -592,6 +592,8 @@ calc_dens(void)
 	{
 		density_x = rho_0 * (1e3 + M_T / mass_water_aq_x) / (rho_0 * V_solutes / mass_water_aq_x + 1e3);
 	}
+	solution_mass_x = 1e-3*(M_T + s_h2o->moles * s_h2o->gfw);
+	solution_volume_x = solution_mass_x / density_x;
 	return density_x;
 	//M_T /= 1e3;
 	//solution_mass =  mass_water_aq_x + M_T;
@@ -604,7 +606,7 @@ calc_dens(void)
 }
 /* VP: Density End */
 /* DP: Function for interval halving */
-
+#ifdef NOT_USED
 LDBLE Phreeqc::
 f_rho(LDBLE rho_old, void* cookie)
 /* ---------------------------------------------------------------------- */
@@ -622,7 +624,8 @@ f_rho(LDBLE rho_old, void* cookie)
 	rho = rho + pThis->rho_0;
 	return (rho - rho_old);
 }
-
+#endif
+#ifdef original
 /* ---------------------------------------------------------------------- */
 LDBLE Phreeqc::
 calc_solution_volume(void)
@@ -653,7 +656,19 @@ calc_solution_volume(void)
 	LDBLE vol = 1e-3 * total_mass / rho;
 	return (vol);
 }
-
+#endif
+/* ---------------------------------------------------------------------- */
+LDBLE Phreeqc::
+calc_solution_volume(void)
+/* ---------------------------------------------------------------------- */
+{
+	/*
+	 *   Calculates solution volume based on sum of mass of element plus density
+	 */
+	LDBLE rho = calc_dens();
+	LDBLE vol = solution_volume_x;
+	return (vol);
+}
 /* ---------------------------------------------------------------------- */
 LDBLE Phreeqc::
 calc_logk_n(const char* name)
diff --git a/mainsubs.cpp b/mainsubs.cpp
index e57c6389..051e85be 100644
--- a/mainsubs.cpp
+++ b/mainsubs.cpp
@@ -409,6 +409,8 @@ initial_solutions(int print)
 					set(TRUE);
 					converge = model();
 				}
+				calc_dens();
+				kgw_kgs = mass_water_aq_x / solution_mass_x;
 				density_iterations++;
 				if (solution_ref.Get_initial_data()->Get_calc_density())
 				{
diff --git a/prep.cpp b/prep.cpp
index e08cd5f8..7494dfbe 100644
--- a/prep.cpp
+++ b/prep.cpp
@@ -1942,6 +1942,10 @@ convert_units(cxxSolution *solution_ptr)
 		strstr(initial_data_ptr->Get_units().c_str(), "/l") != NULL)
 	{
 		mass_water_aq_x = 1.0 - 1e-3 * sum_solutes;
+		if (density_iterations > 0)
+		{
+			mass_water_aq_x = kgw_kgs;
+		}
 		if (mass_water_aq_x <= 0)
 		{
 			error_string = sformatf( "Solute mass exceeds solution mass in conversion from /kgs to /kgw.\n"

From a4a7ecab5bd672526d3d44f1542d8f588ffe10fc Mon Sep 17 00:00:00 2001
From: David Parkhurst <dlparkhurst@gmail.com>
Date: Thu, 6 Jun 2024 21:28:38 -0600
Subject: [PATCH 172/384] Tony's change to Sr and NH4, SC_Ohm and rate_xmpls,
 basicsubs.cpp error

---
 Amm.dat           |  4 ++--
 phreeqc.dat       |  6 +++---
 phreeqc_rates.dat | 19 +++++++++----------
 pitzer.dat        |  2 +-
 4 files changed, 15 insertions(+), 16 deletions(-)

diff --git a/Amm.dat b/Amm.dat
index 2ae946d5..d6094609 100644
--- a/Amm.dat
+++ b/Amm.dat
@@ -112,7 +112,7 @@ Sr+2 = Sr+2
 	-gamma 5.26 0.121
 	-Vm -1.57e-2 -10.15 10.18 -2.36 0.86 5.26 0.859 -27 -4.1e-3 1.97
 	-viscosity 0.472 -0.252 5.51e-3 3.67e-3 0 1.876
-	-dw 0.794e-9 160 0.68 0.767 1e-9 0.912
+	-dw 0.794e-9 149 0.805 1.961 1e-9 0.7876
 Ba+2 = Ba+2
 	-gamma 5 0
 	-gamma 4 0.153 # Barite solubility
@@ -159,7 +159,7 @@ AmmH+ = AmmH+
 	-gamma 2.5 0
 	-Vm 5.35 2.345 3.72 -2.88 1.55 2.5 -4.54 217 2.344e-2 0.569
 	-viscosity 9.9e-2 -0.159 1.36e-2 6.51e-3 3.21e-2 0.972
-	-dw 1.98e-9 178 3.747 0 1.22
+	-dw 1.98e-9 203 1.47 2.644 6.81e-2
 H3BO3 = H3BO3
 	-Vm 7.0643 8.8547 3.5844 -3.1451 -0.2 # supcrt
 	-dw 1.1e-9
diff --git a/phreeqc.dat b/phreeqc.dat
index c8e0f4c7..e2af2693 100644
--- a/phreeqc.dat
+++ b/phreeqc.dat
@@ -113,7 +113,7 @@ Sr+2 = Sr+2
 	-gamma 5.26 0.121
 	-Vm -1.57e-2 -10.15 10.18 -2.36 0.86 5.26 0.859 -27 -4.1e-3 1.97
 	-viscosity 0.472 -0.252 5.51e-3 3.67e-3 0 1.876
-	-dw 0.794e-9 160 0.68 0.767 1e-9 0.912
+	-dw 0.794e-9 149 0.805 1.961 1e-9 0.7876
 Ba+2 = Ba+2
 	-gamma 5 0
 	-gamma 4 0.153 # Barite solubility
@@ -160,7 +160,7 @@ NO3- = NO3-
 #	-gamma	2.5	0
 #	-Vm	5.35  2.345  3.72  -2.88 1.55  2.5  -4.54  217  2.344e-2  0.569
 #	-viscosity  9.9e-2  -0.159  1.36e-2  6.51e-3  3.21e-2  0.972
-#	-dw	1.98e-9  178  3.747  0  1.220
+#	-dw 1.98e-9 203 1.47 2.644 6.81e-2
 H3BO3 = H3BO3
 	-Vm 7.0643 8.8547 3.5844 -3.1451 -0.2 # supcrt
 	-dw 1.1e-9
@@ -307,7 +307,7 @@ NO3- + 10 H+ + 8 e- = NH4+ + 3 H2O
 	-gamma 2.5 0
 	-Vm 5.35 2.345 3.72 -2.88 1.55 2.5 -4.54 217 2.344e-2 0.569
 	-viscosity 9.9e-2 -0.159 1.36e-2 6.51e-3 3.21e-2 0.972
-	-dw 1.98e-9 178 3.747 0 1.22
+	-dw 1.98e-9 203 1.47 2.644 6.81e-2
 
 #AmmH+ = Amm + H+
 NH4+ = NH3 + H+
diff --git a/phreeqc_rates.dat b/phreeqc_rates.dat
index d11dd870..9926adb6 100644
--- a/phreeqc_rates.dat
+++ b/phreeqc_rates.dat
@@ -113,7 +113,7 @@ Sr+2 = Sr+2
 	-gamma 5.26 0.121
 	-Vm -1.57e-2 -10.15 10.18 -2.36 0.86 5.26 0.859 -27 -4.1e-3 1.97
 	-viscosity 0.472 -0.252 5.51e-3 3.67e-3 0 1.876
-	-dw 0.794e-9 160 0.68 0.767 1e-9 0.912
+	-dw 0.794e-9 149 0.805 1.961 1e-9 0.7876
 Ba+2 = Ba+2
 	-gamma 5 0
 	-gamma 4 0.153 # Barite solubility
@@ -160,7 +160,7 @@ NO3- = NO3-
 #	-gamma	2.5	0
 #	-Vm	5.35  2.345  3.72  -2.88 1.55  2.5  -4.54  217  2.344e-2  0.569
 #	-viscosity  9.9e-2  -0.159  1.36e-2  6.51e-3  3.21e-2  0.972
-#	-dw	1.98e-9  178  3.747  0  1.220
+#	-dw 1.98e-9 203 1.47 2.644 6.81e-2
 H3BO3 = H3BO3
 	-Vm 7.0643 8.8547 3.5844 -3.1451 -0.2 # supcrt
 	-dw 1.1e-9
@@ -307,8 +307,7 @@ NO3- + 10 H+ + 8 e- = NH4+ + 3 H2O
 	-gamma 2.5 0
 	-Vm 5.35 2.345 3.72 -2.88 1.55 2.5 -4.54 217 2.344e-2 0.569
 	-viscosity 9.9e-2 -0.159 1.36e-2 6.51e-3 3.21e-2 0.972
-	-dw 1.98e-9 178 3.747 0 1.22
-
+	-dw 1.98e-9 203 1.47 2.644 6.81e-2
 #AmmH+ = Amm + H+
 NH4+ = NH3 + H+
 	-log_k -9.252
@@ -2982,7 +2981,7 @@ Wollastonite    -6.97   700             56      0.4     0       0
 # EXCHANGE_MASTER_SPECIES
 # X_montm_mg   X_montm_mg-0.34
 # EXCHANGE_SPECIES
-# # The Gapon formulation is easiest...
+# # The Gapon formulation is easiest, with constants from Montmorillonite(Mg..) in PHASES
               # X_montm_mg-0.34 =  X_montm_mg-0.34
 # 0.34 Na+  +   X_montm_mg-0.34 = Na0.34X_montm_mg; log_k -3.411 # 0 #
 # 0.34 K+   +   X_montm_mg-0.34 =  K0.34X_montm_mg; log_k -2.83 # 0.581 #
@@ -2991,13 +2990,13 @@ Wollastonite    -6.97   700             56      0.4     0       0
 
 # # # The divalent cations have rather low log_k, cf. A&P, p.254, log_k Ca0.5X ~ log_k KX
 # # # uncomment the following lines to see the effect...
-# # 0.17 Mg+2 +   X_montm_mg-0.34 = Mg0.17X_montm_mg; log_k -2.73
+# # 0.17 Mg+2 +   X_montm_mg-0.34 = Mg0.17X_montm_mg; log_k -2.86
 # # 0.17 Ca+2 +   X_montm_mg-0.34 = Ca0.17X_montm_mg; log_k -2.83
 # # # also adapt the log_k`s of the solids...
 # # PHASES
 # # Montmorillonite(MgMg)
 # # Mg0.17Mg0.34Al1.66Si4O10(OH)2 + 6H+ + 4H2O = 1.660Al+3 + 0.510Mg+2 + 4H4SiO4
-     # # log_k     2.73
+     # # log_k     2.86
 # # Montmorillonite(MgCa)
 # # Ca0.17Mg0.34Al1.66Si4O10(OH)2 + 6H+ + 4H2O = 1.660Al+3 + 0.170Ca+2 + 0.340Mg+2 + 4H4SiO4
      # # log_k     2.83
@@ -3008,8 +3007,8 @@ Wollastonite    -6.97   700             56      0.4     0       0
 # # 0.17 Mg+2 +   X_montm_mg-0.34 = Mg0.17X_montm_mg; log_k -3.708e10
 # # 0.17 Ca+2 +   X_montm_mg-0.34 = Ca0.17X_montm_mg; log_k -4.222e10
 # # # write the Gaines-Thomas formulas...
-# # 0.34 Mg+2 + 2  X_montm_mg-0.34 = Mg0.34X_montm_mg2 ; log_k -7.416 # -0.297 #
-# # 0.34 Ca+2 + 2  X_montm_mg-0.34 = Ca0.34X_montm_mg2 ; log_k -8.444 # -0.811 #
+# # 0.34 Mg+2 + 2  X_montm_mg-0.34 = Mg0.34X_montm_mg2 ; log_k -7.416 # -0.297 # 
+# # 0.34 Ca+2 + 2  X_montm_mg-0.34 = Ca0.34X_montm_mg2 ; log_k -8.444 # -0.811 # 
 
 # # # The default exchanger X can be used, uncomment the follwing lines
 # # # redefine f_Na in the rate...
@@ -3021,7 +3020,7 @@ Wollastonite    -6.97   700             56      0.4     0       0
 # # 20 rate = RATE_HERMANSKA("Montmorillonite") / f_Na
 # # 30 IF M > 0 THEN area = M * parm(2) * parm(3) * (M/M0)^parm(4) ELSE area = 0
 # # 40 SAVE area * rate * affinity * TIME
-# # -end
+# # -end 
 # # # adapt log_k`s of the solids with default exchanger X:
 # # PHASES
 # # Montmorillonite(MgK)
diff --git a/pitzer.dat b/pitzer.dat
index c77909a7..4cdc7de2 100644
--- a/pitzer.dat
+++ b/pitzer.dat
@@ -79,7 +79,7 @@ Ca+2 = Ca+2
 Sr+2 = Sr+2
 	-Vm -1.57e-2 -10.15 10.18 -2.36 0.86 5.26 0.859 -27 -4.1e-3 1.97
 	-viscosity 0.472 -0.252 5.51e-3 3.67e-3 0 1.876
-	-dw 0.794e-9 160 0.68 0.767 1e-9 0.912
+	-dw 0.794e-9 149 0.805 1.961 1e-9 0.7876
 Ba+2 = Ba+2
 	-Vm 2.063 -10.06 1.9534 -2.36 0.4218 5 1.58 -12.03 -8.35e-3 1
 	-viscosity 0.338 -0.227 1.39e-2 3.07e-2 0 0.768

From 9064885f78fbfa26851960752574de7ae2333b0e Mon Sep 17 00:00:00 2001
From: David Parkhurst <dlparkhurst@gmail.com>
Date: Fri, 7 Jun 2024 08:32:17 -0600
Subject: [PATCH 173/384] 20240607 database2.zip from Tony

---
 Amm.dat           |  31 +--
 phreeqc.dat       |  22 +-
 phreeqc_rates.dat | 100 ++++-----
 pitzer.dat        | 534 +++++++++++++++++++++++-----------------------
 4 files changed, 337 insertions(+), 350 deletions(-)

diff --git a/Amm.dat b/Amm.dat
index d6094609..fbe7b75f 100644
--- a/Amm.dat
+++ b/Amm.dat
@@ -43,8 +43,8 @@ N           NO3-    0   N               14.0067
 N(+5)       NO3-    0   NO3
 N(+3)       NO2-    0   NO2
 N(0)        N2      0   N
-#N(-3)      NH4+    0   NH4	            14.0067
-Amm	        AmmH+   0   AmmH            17.031
+#N(-3)      NH4+    0   NH4             14.0067
+Amm         AmmH+   0   AmmH            17.031
 B           H3BO3   0   B               10.81
 P           PO4-3   2   P               30.9738
 F           F-      0   F               18.9984
@@ -62,12 +62,13 @@ Oxg         Oxg     0   Oxg             32      #   O2  gas
 Mtg         Mtg     0   Mtg             16.032  #   CH4 gas
 Sg          H2Sg    0   H2Sg            32.064  #   H2S gas
 Ntg         Ntg     0   Ntg             28.0134 #   N2  gas
+
 SOLUTION_SPECIES
 H+ = H+
 	-gamma 9 0
 	-viscosity 9.35e-2 -8.31e-2 2.487e-2 4.49e-4 2.01e-2 1.57 # for viscosity parameters see ref. 4
-	-dw 9.31e-9 838 16.315 0 2.376 24.01 0
-#		Dw(25 C) dw_T  a      a2  visc   a3    a_v_dif
+	-dw 9.31e-9  823   5.55  0  3.07  24.01 0
+#	    Dw(25 C) dw_T  a     a2 visc  a3    a_v_dif
 # Dw(TK) = 9.31e-9 * exp(838 / TK - 838 / 298.15) * viscos_0_25 / viscos_0_tc
 # a = DH ion size, a2 = exponent, visc = viscosity exponent, a3(H+) = 24.01 = new dw calculation from A.D. 2024, a_v_dif = exponent in (viscos_0_tc / viscos)^a_v_dif
 
@@ -300,19 +301,23 @@ NO3- + 2 H+ + 2 e- = NO2- + H2O
 	-delta_h -312.13 kcal
 	-Vm 7 # Pray et al., 1952, IEC 44 1146
 	-dw 1.96e-9 -90 # Cadogan et al. 2014, JCED 59, 519
+#NO3- + 10 H+ + 8 e- = AmmH+ + 3 H2O
+#	  -log_k  119.077
+#	  -delta_h -187.055	  kcal
+#	-gamma 2.5 0
+#	-Vm 5.35 2.345 3.72 -2.88 1.55 2.5 -4.54 217 2.344e-2 0.569
+#	-viscosity 9.9e-2 -0.159 1.36e-2 6.51e-3 3.21e-2 0.972
+#	-dw 1.98e-9 203 1.47 2.644 6.81e-2
 AmmH+ = Amm + H+
+#NH4+ = NH3 + H+
 	-log_k -9.252
 	-delta_h 12.48 kcal
 	-analytic 0.6322 -0.001225 -2835.76
 	-Vm 6.69 2.8 3.58 -2.88 1.43
 	-viscosity 0.08 0 0 7.82e-3 -0.134 -0.986
 	-dw 2.28e-9
-#NO3- + 10 H+ + 8 e- = AmmH+ + 3 H2O
-#	  -log_k  119.077
-#	  -delta_h -187.055	  kcal
-#	  -gamma  2.5	0
-#	  -Vm	4.837  2.345  5.522  -2.88 1.096  3  -1.456  75.0  7.17e-3  1
 AmmH+ + SO4-2 = AmmHSO4-
+#NH4+ + SO4-2 = NH4SO4-
 	-gamma 6.54 -0.08
 	-log_k 1.106;	-delta_h 4.3 kcal
 	-Vm -3.23 0 -68.42 0 -14.27 0 68.51 0 -0.4099 0.2339
@@ -669,7 +674,7 @@ H4SiO4 = H3SiO4- + H+
 	-delta_h 6.12 kcal
 	-analytic -302.3724 -0.050698 15669.69 108.18466 -1119669
 	-gamma 4 0
-	-Vm 7.94 1.0881 5.3224 -2.824 1.4767 # supcrt  H2O in a1
+	-Vm 7.94 1.0881 5.3224 -2.824 1.4767 # supcrt + H2O in a1
 H4SiO4 = H2SiO4-2 + 2 H+
 	-log_k -23
 	-delta_h 17.6 kcal
@@ -1236,6 +1241,8 @@ CH4(g)
 	-T_c 190.6; -P_c 45.4; -Omega 0.008
 Amm(g)
 	Amm = Amm
+#NH3(g)
+#	NH3 = NH3	
 	-log_k 1.7966
 	-analytic -18.758 3.367e-4 2.5113e3 4.8619 39.192
 	-T_c 405.6; -P_c 111.3; -Omega 0.25
@@ -1345,6 +1352,7 @@ EXCHANGE_SPECIES
 #	  -gamma  9.0	0
 
 	AmmH+ + X- = AmmHX
+#	NH4+ + X- = NH4X
 	-log_k 0.6
 	-gamma 2.5 0
 	-delta_h -2.4 # Laudelout et al., 1968
@@ -1583,7 +1591,6 @@ HCl      H+    1  Cl-    1
 H2SO4    H+    2  SO4-2  1
 HBr      H+    1  Br-    1
 
-
 RATES
 
 ###########
@@ -1657,7 +1664,7 @@ K-feldspar
 1 REM Sverdrup and Warfvinge, 1995, mol m^-2 s^-1
 2 REM PARM(1) = Specific area of Kspar m^2/mol Kspar
 3 REM PARM(2) = Adjusts lab rate to field rate
-4 REM temp corr: from A&P, p. 162 E (kJ/mol) / R / 2.303 = H in H*(1/T-1/281)
+4 REM temp corr: from A&P, p. 162: E (kJ/mol) / R / 2.303 = H in H*(1/T-1/281)
 5 REM K-Feldspar parameters
 10 DATA 11.7, 0.5, 4e-6, 0.4, 500e-6, 0.15, 14.5, 0.14, 0.15, 13.1, 0.3
 20 RESTORE 10
diff --git a/phreeqc.dat b/phreeqc.dat
index e2af2693..305e0828 100644
--- a/phreeqc.dat
+++ b/phreeqc.dat
@@ -67,8 +67,8 @@ SOLUTION_SPECIES
 H+ = H+
 	-gamma 9 0
 	-viscosity 9.35e-2 -8.31e-2 2.487e-2 4.49e-4 2.01e-2 1.57 # for viscosity parameters see ref. 4
-	-dw 9.31e-9 838 16.315 0 2.376 24.01 0
-#		Dw(25 C) dw_T  a      a2  visc   a3    a_v_dif
+	-dw 9.31e-9  823   5.55  0  3.07  24.01 0
+#	    Dw(25 C) dw_T  a     a2 visc  a3    a_v_dif
 # Dw(TK) = 9.31e-9 * exp(838 / TK - 838 / 298.15) * viscos_0_25 / viscos_0_tc
 # a = DH ion size, a2 = exponent, visc = viscosity exponent, a3(H+) = 24.01 = new dw calculation from A.D. 2024, a_v_dif = exponent in (viscos_0_tc / viscos)^a_v_dif
 
@@ -156,10 +156,10 @@ NO3- = NO3-
 	-Vm 6.32 6.78 0 -3.06 0.346 0 0.93 0 -0.012 1
 	-viscosity 8.37e-2 -0.458 1.54e-2 0.34 1.79e-2 5.02e-2 0.7381
 	-dw 1.9e-9 104 1.11
-#AmmH+ = AmmH+
-#	-gamma	2.5	0
-#	-Vm	5.35  2.345  3.72  -2.88 1.55  2.5  -4.54  217  2.344e-2  0.569
-#	-viscosity  9.9e-2  -0.159  1.36e-2  6.51e-3  3.21e-2  0.972
+# AmmH+ = AmmH+
+#	-gamma 2.5 0
+#	-Vm 5.35 2.345 3.72 -2.88 1.55 2.5 -4.54 217 2.344e-2 0.569
+#	-viscosity 9.9e-2 -0.159 1.36e-2 6.51e-3 3.21e-2 0.972
 #	-dw 1.98e-9 203 1.47 2.644 6.81e-2
 H3BO3 = H3BO3
 	-Vm 7.0643 8.8547 3.5844 -3.1451 -0.2 # supcrt
@@ -308,7 +308,6 @@ NO3- + 10 H+ + 8 e- = NH4+ + 3 H2O
 	-Vm 5.35 2.345 3.72 -2.88 1.55 2.5 -4.54 217 2.344e-2 0.569
 	-viscosity 9.9e-2 -0.159 1.36e-2 6.51e-3 3.21e-2 0.972
 	-dw 1.98e-9 203 1.47 2.644 6.81e-2
-
 #AmmH+ = Amm + H+
 NH4+ = NH3 + H+
 	-log_k -9.252
@@ -317,11 +316,6 @@ NH4+ = NH3 + H+
 	-Vm 6.69 2.8 3.58 -2.88 1.43
 	-viscosity 0.08 0 0 7.82e-3 -0.134 -0.986
 	-dw 2.28e-9
-#NO3- + 10 H+ + 8 e- = AmmH+ + 3 H2O
-#	  -log_k  119.077
-#	  -delta_h -187.055	  kcal
-#	  -gamma  2.5	0
-#	  -Vm	4.837  2.345  5.522  -2.88 1.096  3  -1.456  75.0  7.17e-3  1
 #AmmH+ + SO4-2 = AmmHSO4-
 NH4+ + SO4-2 = NH4SO4-
 	-gamma 6.54 -0.08
@@ -680,7 +674,7 @@ H4SiO4 = H3SiO4- + H+
 	-delta_h 6.12 kcal
 	-analytic -302.3724 -0.050698 15669.69 108.18466 -1119669
 	-gamma 4 0
-	-Vm 7.94 1.0881 5.3224 -2.824 1.4767 # supcrt  H2O in a1
+	-Vm 7.94 1.0881 5.3224 -2.824 1.4767 # supcrt + H2O in a1
 H4SiO4 = H2SiO4-2 + 2 H+
 	-log_k -23
 	-delta_h 17.6 kcal
@@ -1670,7 +1664,7 @@ K-feldspar
 1 REM Sverdrup and Warfvinge, 1995, mol m^-2 s^-1
 2 REM PARM(1) = Specific area of Kspar m^2/mol Kspar
 3 REM PARM(2) = Adjusts lab rate to field rate
-4 REM temp corr: from A&P, p. 162 E (kJ/mol) / R / 2.303 = H in H*(1/T-1/281)
+4 REM temp corr: from A&P, p. 162: E (kJ/mol) / R / 2.303 = H in H*(1/T-1/281)
 5 REM K-Feldspar parameters
 10 DATA 11.7, 0.5, 4e-6, 0.4, 500e-6, 0.15, 14.5, 0.14, 0.15, 13.1, 0.3
 20 RESTORE 10
diff --git a/phreeqc_rates.dat b/phreeqc_rates.dat
index 9926adb6..0d2a2bc5 100644
--- a/phreeqc_rates.dat
+++ b/phreeqc_rates.dat
@@ -44,7 +44,7 @@ N(+5)       NO3-    0   N
 N(+3)       NO2-    0   N
 N(0)        N2      0   N
 N(-3)       NH4+    0   N               14.0067
-#Amm        AmmH+   0   AmmH            17.031
+#Amm         AmmH+   0   AmmH            17.031
 B           H3BO3   0   B               10.81
 P           PO4-3   2   P               30.9738
 F           F-      0   F               18.9984
@@ -67,8 +67,8 @@ SOLUTION_SPECIES
 H+ = H+
 	-gamma 9 0
 	-viscosity 9.35e-2 -8.31e-2 2.487e-2 4.49e-4 2.01e-2 1.57 # for viscosity parameters see ref. 4
-	-dw 9.31e-9 838 16.315 0 2.376 24.01 0
-#		Dw(25 C) dw_T  a      a2  visc   a3    a_v_dif
+	-dw 9.31e-9  823   5.55  0  3.07  24.01 0
+#	    Dw(25 C) dw_T  a     a2 visc  a3    a_v_dif
 # Dw(TK) = 9.31e-9 * exp(838 / TK - 838 / 298.15) * viscos_0_25 / viscos_0_tc
 # a = DH ion size, a2 = exponent, visc = viscosity exponent, a3(H+) = 24.01 = new dw calculation from A.D. 2024, a_v_dif = exponent in (viscos_0_tc / viscos)^a_v_dif
 
@@ -156,11 +156,11 @@ NO3- = NO3-
 	-Vm 6.32 6.78 0 -3.06 0.346 0 0.93 0 -0.012 1
 	-viscosity 8.37e-2 -0.458 1.54e-2 0.34 1.79e-2 5.02e-2 0.7381
 	-dw 1.9e-9 104 1.11
-#AmmH+ = AmmH+
-#	-gamma	2.5	0
-#	-Vm	5.35  2.345  3.72  -2.88 1.55  2.5  -4.54  217  2.344e-2  0.569
-#	-viscosity  9.9e-2  -0.159  1.36e-2  6.51e-3  3.21e-2  0.972
-#	-dw 1.98e-9 203 1.47 2.644 6.81e-2
+# AmmH+ = AmmH+
+	# -gamma 2.50
+	# -Vm 5.35 2.345 3.72 -2.88 1.55 2.5 -4.54 217 2.344e-2 0.569
+	# -viscosity 9.9e-2 -0.159 1.36e-2 6.51e-3 3.21e-2 0.972
+	# -dw 1.98e-9 203 1.47 2.644 6.81e-2
 H3BO3 = H3BO3
 	-Vm 7.0643 8.8547 3.5844 -3.1451 -0.2 # supcrt
 	-dw 1.1e-9
@@ -203,7 +203,7 @@ Mtg = Mtg # CH4
 	-Vm 9.01 -1.11 0 -1.85 -1.5 # Hnedkovsky et al., 1996, JCT 28, 125
 	-dw 1.85e-9
 Ntg = Ntg # N2
-	-Vm 7 # Pray et al., 1952, IEC 44 1146
+	-Vm 7 # Pray et al., 1952, IEC 44, 1146
 	-dw 1.96e-9 -90 # Cadogan et al. 2014, JCED 59, 519
 H2Sg = H2Sg # H2S
 	-Vm 1.39 28.3 0 -7.22 -0.59 # Hnedkovsky et al., 1996, JCT 28, 125
@@ -316,11 +316,6 @@ NH4+ = NH3 + H+
 	-Vm 6.69 2.8 3.58 -2.88 1.43
 	-viscosity 0.08 0 0 7.82e-3 -0.134 -0.986
 	-dw 2.28e-9
-#NO3- + 10 H+ + 8 e- = AmmH+ + 3 H2O
-#	  -log_k  119.077
-#	  -delta_h -187.055	  kcal
-#	  -gamma  2.5	0
-#	  -Vm	4.837  2.345  5.522  -2.88 1.096  3  -1.456  75.0  7.17e-3  1
 #AmmH+ + SO4-2 = AmmHSO4-
 NH4+ + SO4-2 = NH4SO4-
 	-gamma 6.54 -0.08
@@ -1247,7 +1242,7 @@ CH4(g)
 #Amm(g)
 #	Amm = Amm
 NH3(g)
-	NH3 = NH3	
+	NH3 = NH3
 	-log_k 1.7966
 	-analytic -18.758 3.367e-4 2.5113e3 4.8619 39.192
 	-T_c 405.6; -P_c 111.3; -Omega 0.25
@@ -1574,27 +1569,27 @@ SURFACE_SPECIES
 	Hfo_wOH + H4SiO4 = Hfo_wHSiO4-2 + 2 H+ + H2O; log_K -11.69
 
 MEAN_GAMMAS
-CaCl2 Ca+2 1 Cl- 2
-CaSO4 Ca+2 1 SO4-2 1
-CaCO3 Ca+2 1 CO3-2 1
-Ca(OH)2 Ca+2 1 OH- 2
-MgCl2 Mg+2 1 Cl- 2
-MgSO4 Mg+2 1 SO4-2 1
-MgCO3 Mg+2 1 CO3-2 1
-Mg(OH)2 Mg+2 1 OH- 2
-NaCl Na+ 1 Cl- 1
-Na2SO4 Na+ 2 SO4-2 1
-NaHCO3 Na+ 1 HCO3- 1
-Na2CO3 Na+ 2 CO3-2 1
-NaOH Na+ 1 OH- 1
-KCl K+ 1 Cl- 1
-K2SO4 K+ 2 SO4-2 1
-HCO3 K+ 1 HCO3- 1
-K2CO3 K+ 2 CO3-2 1
-KOH K+ 1 OH- 1
-HCl H+ 1 Cl- 1
-H2SO4 H+ 2 SO4-2 1
-HBr H+ 1 Br- 1
+CaCl2    Ca+2  1  Cl-    2
+CaSO4    Ca+2  1  SO4-2  1
+CaCO3    Ca+2  1  CO3-2  1
+Ca(OH)2  Ca+2  1  OH-    2
+MgCl2    Mg+2  1  Cl-    2
+MgSO4    Mg+2  1  SO4-2  1
+MgCO3    Mg+2  1  CO3-2  1
+Mg(OH)2  Mg+2  1  OH-    2
+NaCl     Na+   1  Cl-    1
+Na2SO4   Na+   2  SO4-2  1
+NaHCO3   Na+   1  HCO3-  1
+Na2CO3   Na+   2  CO3-2  1
+NaOH     Na+   1  OH-    1
+KCl      K+    1  Cl-    1
+K2SO4    K+    2  SO4-2  1
+HCO3     K+    1  HCO3-  1
+K2CO3    K+    2  CO3-2  1
+KOH      K+    1  OH-    1
+HCl      H+    1  Cl-    1
+H2SO4    H+    2  SO4-2  1
+HBr      H+    1  Br-    1
 
 RATES
 
@@ -1669,7 +1664,7 @@ K-feldspar
 1 REM Sverdrup and Warfvinge, 1995, mol m^-2 s^-1
 2 REM PARM(1) = Specific area of Kspar m^2/mol Kspar
 3 REM PARM(2) = Adjusts lab rate to field rate
-4 REM temp corr: from A&P, p. 162 E (kJ/mol) / R / 2.303 = H in H*(1/T-1/281)
+4 REM temp corr: from A&P, p. 162: E (kJ/mol) / R / 2.303 = H in H*(1/T-1/281)
 5 REM K-Feldspar parameters
 10 DATA 11.7, 0.5, 4e-6, 0.4, 500e-6, 0.15, 14.5, 0.14, 0.15, 13.1, 0.3
 20 RESTORE 10
@@ -2523,7 +2518,7 @@ Labradorite -7.87 42.1 0.626 -10.91 45.2 -30 0 0
 Bytownite -5.85 29.3 1.018 -9.82 31.5 -30 0 0
 Anorthite -3.5 16.6 1.411 -9.12 17.8 -30 0 0
 #
-K-feldspar -10.06 51.7 0.5 -12.41 38 -21.2 94.1 -0.823 # Table 14
+K-feldspar -10.06 51.7 0.5 -12.41 38 -21.2 94.1 -0.823 # Table 15
 #
 Nepheline -2.73 62.9 1.13 -8.56 65.4 -10.76 37.8 -0.2 # Table 18
 Leucite -6 132.2 0.7 -9.2 75.5 -10.66 56.6 -0.2
@@ -2901,48 +2896,39 @@ Wollastonite    -6.97   700             56      0.4     0       0
 # END
 
 # RATES
-# Quartz_Rimstidt_Barnes
-# #1 rem Specific rate k = 10^-13.7 mol/m2/s (25 C), Ea = 90 kJ/mol, Rimstidt and Barnes, 1980, GCA 44, 1683
+# Quartz_Rimstidt
+# #1 rem Specific rate k = 10^-13.34 mol/m2/s (25 C), Ea = 74 kJ/mol, Rimstidt, 2015, GCA 167, 195
 # 5  REM PARMS: 1 affinity, 2 m^2/mol, 3 roughness, 4 exponent
 # 10 if parm(1) = 1 then affinity = 1 else affinity = 1 - SR("Quartz") : if affinity < parm(1) then SAVE 0 : END
-# 20 rate = 10^-(13.7 + 4700 * (1 / 298 - 1 / TK)) * (1 + 1500*tot("Na")) # salt correction, Dove and Rimstidt, MSA Rev. 29, 259
+# 20 rate = 10^-(13.3 + 4700 * (1 / 298 - 1 / TK)) * (1 + 1500*tot("Na")) # salt correction, Dove and Rimstidt, 1994, MSA Rev. 29, 259
+# 20 rate = 10^-(13.3 + 4700 * (1 / 298 - 1 / TK)) + 11.2e3 * act("Na+")^0.33 * act("OH-")^0.44 * exp(-71.6/(8.314e-3 * TK)) # salt correction,  Rimstidt, 2015, GCA 167, 195
 # 30 IF M > 0 THEN area = M * parm(2) * parm(3) * (M/M0)^parm(4) ELSE area = 0
 # 40 SAVE area * rate * affinity * TIME
 # -end
 
 # USE solution 1
 # KINETICS 1
-# Quartz_Rimstidt_Barnes
+# Quartz_Rimstidt
 # -formula SiO2
 # -parms  0  6  1  0.67
 # -time 0.1 10*1 year
 # USER_GRAPH 3
-# -headings H Rimstidt.et.al
+# -headings H Rimstidt
 # END
 
 # SOLUTION 1
-# pH 7 charge; Na 30; Cl 30
+# pH 7 charge; Na 1; Cl 1
 # KINETICS 1
-# Quartz_Svd
+# Quartz_Rimstidt
 # -formula SiO2
 # -parms  0  6  1  0.67
 # -time 0.1 10*1 year
 # USER_GRAPH 3
-# -headings H Sverdup_NaCl
-# END
-
-# USE solution 1
-# KINETICS 1
-# Quartz_Rimstidt_Barnes
-# -formula SiO2
-# -parms  0  6  1  0.67
-# -time 0.1 10*1 year
-# USER_GRAPH 3
-# -headings H Rimstidt.et.al._NaCl
+# -headings H Rimstidt_1.mM.NaCl
 # END
 
 # # Example input file for calculating kinetic dissolution of Montmorillonite,
-# # a solid solution with exchangeable cations reacting fast
+# # a solid solution with exchangeable cations reacting fast;
 # # their ratios are related to the changing solution composition,
 # # and their amounts are connected to the kinetic reacting TOT layer.
 # #
diff --git a/pitzer.dat b/pitzer.dat
index 4cdc7de2..9a477922 100644
--- a/pitzer.dat
+++ b/pitzer.dat
@@ -40,8 +40,8 @@ Ntg         Ntg     0   Ntg             28.0134 # N2 gas
 SOLUTION_SPECIES
 H+ = H+
 	-viscosity 9.35e-2 -8.31e-2 2.487e-2 4.49e-4 2.01e-2 1.57 # for viscosity parameters see ref. 4
-	-dw 9.31e-9 823 5.55 0 3.07 24.01 0
-#		Dw(25 C) dw_T  a     a2 visc  a3    a_v_dif
+	-dw 9.31e-9  823   5.55  0  3.07  24.01 0
+#	    Dw(25 C) dw_T  a     a2 visc  a3    a_v_dif
 # Dw(TK) = 9.31e-9 * exp(823 / TK - 823 / 298.15) * viscos_0_25 / viscos_0_tc
 # a = DH ion size, a2 = exponent, visc = viscosity exponent, a3(H+) = 24.01 = new dw calculation from A.D. 2024, a_v_dif = exponent in (viscos_0_tc / viscos)^a_v_dif
 
@@ -195,7 +195,7 @@ Mg+2 + CO3-2 = MgCO3
 H4SiO4 = H3SiO4- + H+
 	-log_k -9.83; -delta_h 6.12 kcal
 	-analytic -302.3724 -0.050698 15669.69 108.18466 -1119669
-	-Vm 7.94 1.0881 5.3224 -2.824 1.4767 # supcrt  H2O in a1
+	-Vm 7.94 1.0881 5.3224 -2.824 1.4767 # supcrt + H2O in a1
 H4SiO4 = H2SiO4-2 + 2 H+
 	-log_k -23;  -delta_h 17.6 kcal
 	-analytic -294.0184 -0.07265 11204.49 108.18466 -1119669
@@ -515,277 +515,277 @@ H2Sg(g)
 	T_c 373.2; -P_c 88.2; -Omega 0.1
 PITZER
 -B0
-  B(OH)4- K+ 0.035
-  B(OH)4- Na+ -0.0427
-  B3O3(OH)4- K+ -0.13
-  B3O3(OH)4- Na+ -0.056
-  B4O5(OH)4-2 K+ -0.022
-  B4O5(OH)4-2 Na+ -0.11
-  Ba+2 Br- 0.31455 0 0 -0.33825E-3
-  Ba+2 Cl- 0.5268 0 0 0 0 4.75e4 # ref. 3
-  Ba+2 OH- 0.17175
-  Br- H+ 0.196 0 0 -2.049E-4
-  Br- K+ 0.0569 0 0 7.39E-4
-  Br- Li+ 0.1748 0 0 -1.819E-4
-  Br- Mg+2 0.4327 0 0 -5.625E-5
-  Br- Na+ 0.0973 0 0 7.692E-4
-  Br- Sr+2 0.331125 0 0 -0.32775E-3
-  Ca+2 Br- 0.3816 0 0 -5.2275E-4
-  Ca+2 Cl- 0.3159 0 0 -3.27e-4 1.4e-7 # ref. 3
-  Ca+2 HCO3- 0.4
-  Ca+2 HSO4- 0.2145
-  Ca+2 OH- -0.1747
-  Ca+2 SO4-2 0 # ref. 3
-  CaB(OH)4+ Cl- 0.12
-  Cl- Fe+2 0.335925
-  Cl- H+ 0.1775 0 0 -3.081E-4
-  Cl- K+ 0.04808 -758.48 -4.7062 0.010072 -3.7599e-6 # ref. 3
-  Cl- Li+ 0.1494 0 0 -1.685E-4
-  Cl- Mg+2 0.351 0 0 -9.32e-4 5.94e-7 # ref. 3
-  Cl- MgB(OH)4+ 0.16
-  Cl- MgOH+ -0.1
-  Cl- Mn+2 0.327225
-  Cl- Na+ 7.534e-2 9598.4 35.48 -5.8731e-2 1.798e-5 -5e5 # ref. 3
-  Cl- Sr+2 0.2858 0 0 0.717E-3
-  CO3-2 K+ 0.1488 0 0 1.788E-3
-  CO3-2 Na+ 0.0399 0 0 1.79E-3
-  Fe+2 HSO4- 0.4273
-  Fe+2 SO4-2 0.2568
-  H+ HSO4- 0.2065
-  H+ SO4-2 0.0298
-  HCO3- K+ 0.0296 0 0 0.996E-3
-  HCO3- Mg+2 0.329
-  HCO3- Na+ -0.018 # ref. 3  new -analytic for calcite
-  HCO3- Sr+2 0.12
-  HSO4- K+ -0.0003
-  HSO4- Mg+2 0.4746
-  HSO4- Na+ 0.0454
-  K+ OH- 0.1298
-  K+ SO4-2 3.17e-2 0 0 9.28e-4 # ref. 3
-  Li+ OH- 0.015
-  Li+ SO4-2 0.136275 0 0 0.5055E-3
-  Mg+2 SO4-2 0.2135 -951 0 -2.34e-2 2.28e-5 # ref. 3
-  Mn+2 SO4-2 0.2065
-  Na+ OH- 0.0864 0 0 7E-4
-  Na+ SO4-2 2.73e-2 0 -5.8 9.89e-3 0 -1.563e5 # ref. 3
-  SO4-2 Sr+2 0.2 0 0 -2.9E-3
+  B(OH)4-     K+      0.035
+  B(OH)4-     Na+    -0.0427
+  B3O3(OH)4-  K+     -0.13
+  B3O3(OH)4-  Na+    -0.056
+  B4O5(OH)4-2 K+     -0.022
+  B4O5(OH)4-2 Na+    -0.11
+  Ba+2      Br-       0.31455       0           0          -0.33825E-3
+  Ba+2      Cl-       0.5268        0           0           0         0     4.75e4  # ref. 3
+  Ba+2      OH-       0.17175
+  Br-       H+        0.196         0           0          -2.049E-4
+  Br-       K+        0.0569        0           0           7.39E-4
+  Br-       Li+       0.1748        0           0          -1.819E-4
+  Br-       Mg+2      0.4327        0           0          -5.625E-5
+  Br-       Na+       0.0973        0           0           7.692E-4
+  Br-       Sr+2      0.331125      0           0          -0.32775E-3
+  Ca+2      Br-       0.3816        0           0          -5.2275E-4
+  Ca+2      Cl-       0.3159        0           0          -3.27e-4    1.4e-7       # ref. 3
+  Ca+2      HCO3-     0.4
+  Ca+2      HSO4-     0.2145
+  Ca+2      OH-      -0.1747
+  Ca+2      SO4-2     0      # ref. 3
+  CaB(OH)4+   Cl-     0.12
+  Cl-       Fe+2      0.335925
+  Cl-       H+        0.1775        0           0          -3.081E-4
+  Cl-       K+        0.04808    -758.48       -4.7062      0.010072  -3.7599e-6   # ref. 3
+  Cl-       Li+       0.1494        0           0          -1.685E-4
+  Cl-       Mg+2      0.351         0           0          -9.32e-4    5.94e-7      # ref. 3
+  Cl-       MgB(OH)4+  0.16
+  Cl-       MgOH+    -0.1
+  Cl-       Mn+2      0.327225
+  Cl-       Na+       7.534e-2   9598.4        35.48     -5.8731e-2    1.798e-5   -5e5  # ref. 3
+  Cl-       Sr+2      0.2858        0           0           0.717E-3
+  CO3-2     K+        0.1488        0           0           1.788E-3
+  CO3-2     Na+       0.0399        0           0           1.79E-3
+  Fe+2      HSO4-     0.4273
+  Fe+2      SO4-2     0.2568
+  H+        HSO4-     0.2065
+  H+        SO4-2     0.0298
+  HCO3-     K+        0.0296        0           0           0.996E-3
+  HCO3-     Mg+2      0.329
+  HCO3-     Na+      -0.018  # ref. 3 + new -analytic for calcite
+  HCO3-     Sr+2      0.12
+  HSO4-     K+       -0.0003
+  HSO4-     Mg+2      0.4746
+  HSO4-     Na+       0.0454
+  K+        OH-       0.1298
+  K+        SO4-2     3.17e-2       0           0           9.28e-4               # ref. 3
+  Li+       OH-       0.015
+  Li+       SO4-2     0.136275      0           0           0.5055E-3
+  Mg+2      SO4-2     0.2135     -951           0          -2.34e-2    2.28e-5     # ref. 3
+  Mn+2      SO4-2     0.2065
+  Na+       OH-       0.0864        0           0           7E-4
+  Na+       SO4-2     2.73e-2       0          -5.8         9.89e-3    0          -1.563e5 # ref. 3
+  SO4-2     Sr+2      0.2           0           0          -2.9E-3
 -B1
-  B(OH)4- K+ 0.14
-  B(OH)4- Na+ 0.089
-  B3O3(OH)4- Na+ -0.91
-  B4O5(OH)4-2 Na+ -0.4
-  Ba+2 Br- 1.56975 0 0 6.78E-3
-  Ba+2 Cl- 0.687 0 0 1.417e-2 # ref. 3
-  Ba+2 OH- 1.2
-  Br- H+ 0.3564 0 0 4.467E-4
-  Br- K+ 0.2212 0 0 17.4E-4
-  Br- Li+ 0.2547 0 0 6.636E-4
-  Br- Mg+2 1.753 0 0 3.8625E-3
-  Br- Na+ 0.2791 0 0 10.79E-4
-  Br- Sr+2 1.7115 0 0 6.5325E-3
-  Ca+2 Br- 1.613 0 0 6.0375E-3
-  Ca+2 Cl- 1.614 0 0 7.63e-3 -8.19e-7 # ref. 3
-  Ca+2 HCO3- 2.977 # ref. 3  new -analytic for calcite
-  Ca+2 HSO4- 2.53
-  Ca+2 OH- -0.2303
-  Ca+2 SO4-2 3.546 0 0 5.77e-3 # ref. 3
-  Cl- Fe+2 1.53225
-  Cl- H+ 0.2945 0 0 1.419E-4
-  Cl- K+ 0.2168 0 -6.895 2.262e-2 -9.293e-6 -1e5 # ref. 3
-  Cl- Li+ 0.3074 0 0 5.366E-4
-  Cl- Mg+2 1.65 0 0 -1.09e-2 2.6e-5 # ref. 3
-  Cl- MgOH+ 1.658
-  Cl- Mn+2 1.55025
-  Cl- Na+ 0.2769 1.377e4 46.8 -6.9512e-2 2e-5 -7.4823e5 # ref. 3
-  Cl- Sr+2 1.667 0 0 2.8425E-3
-  CO3-2 K+ 1.43 0 0 2.051E-3
-  CO3-2 Na+ 1.389 0 0 2.05E-3
-  Fe+2 HSO4- 3.48
-  Fe+2 SO4-2 3.063
-  H+ HSO4- 0.5556
-  HCO3- K+ 0.25 0 0 1.104E-3 # ref. 3
-  HCO3- Mg+2 0.6072
-  HCO3- Na+ 0 # ref. 3  new -analytic for calcite
-  HSO4- K+ 0.1735
-  HSO4- Mg+2 1.729
-  HSO4- Na+ 0.398
-  K+ OH- 0.32
-  K+ SO4-2 0.756 -1.514e4 -80.3 0.1091 # ref. 3
-  Li+ OH- 0.14
-  Li+ SO4-2 1.2705 0 0 1.41E-3
-  Mg+2 SO4-2 3.367 -5.78e3 0 -1.48e-1 1.576e-4 # ref. 3
-  Mn+2 SO4-2 2.9511
-  Na+ OH- 0.253 0 0 1.34E-4
-  Na+ SO4-2 0.956 2.663e3 0 1.158e-2 0 -3.194e5 # ref. 3
-  SO4-2 Sr+2 3.1973 0 0 27e-3
+  B(OH)4-   K+        0.14
+  B(OH)4-   Na+       0.089
+  B3O3(OH)4-  Na+    -0.91
+  B4O5(OH)4-2 Na+    -0.4
+  Ba+2      Br-       1.56975       0           0           6.78E-3
+  Ba+2      Cl-       0.687         0           0           1.417e-2              # ref. 3
+  Ba+2      OH-       1.2
+  Br-       H+        0.3564        0           0           4.467E-4
+  Br-       K+        0.2212        0           0           17.4E-4
+  Br-       Li+       0.2547        0           0           6.636E-4
+  Br-       Mg+2      1.753         0           0           3.8625E-3
+  Br-       Na+       0.2791        0           0           10.79E-4
+  Br-       Sr+2      1.7115        0           0           6.5325E-3
+  Ca+2      Br-       1.613         0           0           6.0375E-3
+  Ca+2      Cl-       1.614         0           0           7.63e-3    -8.19e-7   # ref. 3
+  Ca+2      HCO3-     2.977 # ref. 3 + new -analytic for calcite
+  Ca+2      HSO4-     2.53
+  Ca+2      OH-      -0.2303
+  Ca+2      SO4-2     3.546         0           0           5.77e-3               # ref. 3
+  Cl-       Fe+2      1.53225
+  Cl-       H+        0.2945        0           0           1.419E-4
+  Cl-       K+        0.2168        0          -6.895       2.262e-2   -9.293e-6  -1e5  # ref. 3
+  Cl-       Li+       0.3074        0           0           5.366E-4
+  Cl-       Mg+2      1.65          0           0          -1.09e-2     2.6e-5    # ref. 3
+  Cl-       MgOH+     1.658
+  Cl-       Mn+2      1.55025
+  Cl-       Na+       0.2769        1.377e4    46.8        -6.9512e-2   2e-5      -7.4823e5  # ref. 3
+  Cl-       Sr+2      1.667         0           0           2.8425E-3
+  CO3-2     K+        1.43          0           0           2.051E-3
+  CO3-2     Na+       1.389         0           0           2.05E-3
+  Fe+2      HSO4-     3.48
+  Fe+2      SO4-2     3.063
+  H+        HSO4-     0.5556
+  HCO3-     K+        0.25          0           0           1.104E-3              # ref. 3
+  HCO3-     Mg+2      0.6072
+  HCO3-     Na+       0     # ref. 3 + new -analytic for calcite
+  HSO4-     K+        0.1735
+  HSO4-     Mg+2      1.729
+  HSO4-     Na+       0.398
+  K+        OH-       0.32
+  K+        SO4-2     0.756        -1.514e4   -80.3         0.1091                # ref. 3
+  Li+       OH-       0.14
+  Li+       SO4-2     1.2705        0           0           1.41E-3
+  Mg+2      SO4-2     3.367        -5.78e3      0          -1.48e-1   1.576e-4    # ref. 3
+  Mn+2      SO4-2     2.9511
+  Na+       OH-       0.253         0           0           1.34E-4
+  Na+       SO4-2     0.956         2.663e3     0           1.158e-2   0         -3.194e5   # ref. 3
+  SO4-2     Sr+2      3.1973        0           0          27e-3
 -B2
-  Ca+2 Cl- -1.13 0 0 -0.0476 # ref. 3
-  Ca+2 OH- -5.72
-  Ca+2 SO4-2 -59.3 0 0 -0.443 -3.96e-6 # ref. 3
-  Fe+2 SO4-2 -42
-  HCO3- Na+ 8.22 0 0 -0.049 # ref. 3  new -analytic for calcite
-  Mg+2 SO4-2 -32.45 0 -3.236e3 21.812 -1.8859e-2 # ref. 3
-  Mn+2 SO4-2 -40
-  SO4-2 Sr+2 -54.24 0 0 -0.42
+  Ca+2      Cl-      -1.13          0           0        -0.0476                  # ref. 3
+  Ca+2      OH-      -5.72                                                        
+  Ca+2      SO4-2   -59.3           0           0        -0.443       -3.96e-6    # ref. 3
+  Fe+2      SO4-2   -42                                                         
+  HCO3-     Na+       8.22          0           0        -0.049                   # ref. 3 + new -analytic for calcite           
+  Mg+2      SO4-2   -32.45          0          -3.236e3  21.812       -1.8859e-2  # ref. 3
+  Mn+2      SO4-2   -40.0
+  SO4-2     Sr+2    -54.24          0           0          -0.42
 -C0
-  B(OH)4- Na+ 0.0114
-  Ba+2 Br- -0.0159576
-  Ba+2 Cl- -0.143 -114.5 # ref. 3
-  Br- Ca+2 -0.00257
-  Br- H+ 0.00827 0 0 -5.685E-5
-  Br- K+ -0.0018 0 0 -7.004E-5
-  Br- Li+ 0.0053 0 0 -2.813E-5
-  Br- Mg+2 0.00312
-  Br- Na+ 0.00116 0 0 -9.3E-5
-  Br- Sr+2 0.00122506
-  Ca+2 Cl- 1.4e-4 -57 -0.098 -7.83e-4 7.18e-7 # ref. 3
-  Ca+2 SO4-2 0.114 # ref. 3
-  Cl- Fe+2 -0.00860725
-  Cl- H+ 0.0008 0 0 6.213E-5
-  Cl- K+ -7.88e-4 91.27 0.58643 -1.298e-3 4.9567e-7 # ref. 3
-  Cl- Li+ 0.00359 0 0 -4.52E-5
-  Cl- Mg+2 0.00651 0 0 -2.5e-4 2.418e-7 # ref. 3
-  Cl- Mn+2 -0.0204972
-  Cl- Na+ 1.48e-3 -120.5 -0.2081 0 1.166e-7 11121 # ref. 3
-  Cl- Sr+2 -0.0013
-  CO3-2 K+ -0.0015
-  CO3-2 Na+ 0.0044
-  Fe+2 SO4-2 0.0209
-  H+ SO4-2 0.0438
-  HCO3- K+ -0.008
-  K+ OH- 0.0041
-  K+ SO4-2 8.18e-3 -625 -3.3 4.06e-3 # ref. 3
-  Li+ SO4-2 -0.00399338 0 0 -2.33345e-4
-  Mg+2 SO4-2 2.875e-2 0 -2.084 1.1428e-2 -8.228e-6 # ref. 3
-  Mn+2 SO4-2 0.01636
-  Na+ OH- 0.0044 0 0 -18.94E-5
-  Na+ SO4-2 3.418e-3 -384 0 -8.451e-4 0 5.177e4 # ref. 3
+  B(OH)4-   Na+       0.0114
+  Ba+2      Br-      -0.0159576
+  Ba+2      Cl-      -0.143      -114.5  # ref. 3
+  Br-       Ca+2     -0.00257
+  Br-       H+        0.00827       0           0        -5.685E-5
+  Br-       K+       -0.0018        0           0        -7.004E-5
+  Br-       Li+       0.0053        0           0        -2.813E-5
+  Br-       Mg+2      0.00312
+  Br-       Na+       0.00116       0           0        -9.3E-5
+  Br-       Sr+2      0.00122506
+  Ca+2      Cl-       1.4e-4      -57          -0.098    -7.83e-4      7.18e-7    # ref. 3
+  Ca+2      SO4-2     0.114  # ref. 3                                      
+  Cl-       Fe+2     -0.00860725                                                  
+  Cl-       H+        0.0008        0           0         6.213E-5                
+  Cl-       K+       -7.88e-4      91.27        0.58643  -1.298e-3     4.9567e-7  # ref. 3
+  Cl-       Li+       0.00359       0           0        -4.52E-5
+  Cl-       Mg+2      0.00651       0  0       -2.5e-4    2.418e-7                # ref. 3
+  Cl-       Mn+2     -0.0204972
+  Cl-       Na+       1.48e-3    -120.5        -0.2081    0            1.166e-7  11121  # ref. 3
+  Cl-       Sr+2     -0.0013
+  CO3-2     K+       -0.0015
+  CO3-2     Na+       0.0044
+  Fe+2      SO4-2     0.0209
+  H+        SO4-2     0.0438
+  HCO3-     K+       -0.008
+  K+        OH-       0.0041
+  K+        SO4-2     8.18e-3    -625          -3.3       4.06e-3                 # ref. 3
+  Li+       SO4-2    -0.00399338    0           0        -2.33345e-4
+  Mg+2      SO4-2     2.875e-2      0          -2.084     1.1428e-2   -8.228e-6   # ref. 3
+  Mn+2      SO4-2     0.01636
+  Na+       OH-       0.0044        0           0       -18.94E-5
+  Na+       SO4-2     3.418e-3   -384           0        -8.451e-4     0        5.177e4  # ref. 3
 -THETA
-  B(OH)4- Cl- -0.065
-  B(OH)4- SO4-2 -0.012
-  B3O3(OH)4- Cl- 0.12
-  B3O3(OH)4- HCO3- -0.1
-  B3O3(OH)4- SO4-2 0.1
-  B4O5(OH)4-2 Cl- 0.074
-  B4O5(OH)4-2 HCO3- -0.087
-  B4O5(OH)4-2 SO4-2 0.12
-  Ba+2 Na+ 0.07 # ref. 3
-  Br- OH- -0.065
-  Ca+2 H+ 0.092
-  Ca+2 K+ -5.35e-3 0 0 3.08e-4 # ref. 3
-  Ca+2 Mg+2 0.007
-  Ca+2 Na+ 9.22e-2 0 0 -4.29e-4 1.21e-6 # ref. 3
-  Cl- CO3-2 -0.02
-  Cl- HCO3- 0.03
-  Cl- HSO4- -0.006
-  Cl- OH- -0.05
-  Cl- SO4-2 0.03 # ref. 3
-  CO3-2 OH- 0.1
-  CO3-2 SO4-2 0.02
-  H+ K+ 0.005
-  H+ Mg+2 0.1
-  H+ Na+ 0.036
-  HCO3- CO3-2 -0.04
-  HCO3- SO4-2 0.01
-  K+ Na+ -0.012
-  Mg+2 Na+ 0.07
-  Na+ Sr+2 0.051
-  OH- SO4-2 -0.013
+  B(OH)4-   Cl-      -0.065
+  B(OH)4-   SO4-2    -0.012
+  B3O3(OH)4-  Cl-     0.12
+  B3O3(OH)4-  HCO3-  -0.1
+  B3O3(OH)4-  SO4-2   0.1
+  B4O5(OH)4-2  Cl-    0.074
+  B4O5(OH)4-2  HCO3- -0.087
+  B4O5(OH)4-2  SO4-2  0.12
+  Ba+2      Na+       0.07   # ref. 3
+  Br-       OH-      -0.065
+  Ca+2      H+        0.092
+  Ca+2      K+       -5.35e-3       0           0         3.08e-4               # ref. 3
+  Ca+2      Mg+2      0.007
+  Ca+2      Na+       9.22e-2       0           0        -4.29e-4      1.21e-6  # ref. 3
+  Cl-       CO3-2    -0.02
+  Cl-       HCO3-     0.03
+  Cl-       HSO4-    -0.006
+  Cl-       OH-      -0.05
+  Cl-       SO4-2     0.03   # ref. 3
+  CO3-2     OH-       0.1
+  CO3-2     SO4-2     0.02
+  H+        K+        0.005
+  H+        Mg+2      0.1
+  H+        Na+       0.036
+  HCO3-     CO3-2    -0.04
+  HCO3-     SO4-2     0.01
+  K+        Na+      -0.012
+  Mg+2      Na+       0.07
+  Na+       Sr+2      0.051
+  OH-       SO4-2    -0.013
 -LAMDA
-  B(OH)3 Cl- 0.091
-  B(OH)3 K+ -0.14
-  B(OH)3 Na+ -0.097
-  B(OH)3 SO4-2 0.018
-  B3O3(OH)4- B(OH)3 -0.2
-  Ca+2 CO2 0.183
-  Ca+2 H4SiO4 0.238 # ref. 3
-  Cl- CO2 -0.005
-  Cl- H2Sg -0.005
-  Cl- (H2Sg)2 -0.005
-  CO2 CO2 -1.34e-2 348 0.803 # new VM("CO2"), CO2 solubilities at high P, 0 - 150�C
-  CO2 HSO4- -0.003
-  CO2 K+ 0.051
-  CO2 Mg+2 0.183
-  CO2 Na+ 0.085
-  CO2 SO4-2 0.075 # Rumpf and Maurer, 1993
-  H2Sg Na+ 0.1047 0 -0.0413 # Xia et al., 2000, Ind. Eng. Chem. Res. 39, 1064
-  H2Sg SO4-2 0 0 0.679
-  (H2Sg)2 Na+ 0.0123 0 0.256
-  H4SiO4 K+ 0.0298 # ref. 3
-  H4SiO4 Li+ 0.143 # ref. 3
-  H4SiO4 Mg+2 0.238 -1788 -9.023 0.0103 # ref. 3
-  H4SiO4 Na+ 0.0566 75.3 0.115 # ref. 3
-  H4SiO4 SO4-2 -0.085 0 0.28 -8.25e-4 # ref. 3
+  B(OH)3    Cl-       0.091
+  B(OH)3    K+       -0.14
+  B(OH)3    Na+      -0.097
+  B(OH)3    SO4-2     0.018
+  B3O3(OH)4-  B(OH)3 -0.2
+  Ca+2      CO2       0.183
+  Ca+2      H4SiO4    0.238    # ref. 3
+  Cl-       CO2      -0.005
+  Cl-       H2Sg     -0.005
+  Cl-       (H2Sg)2  -0.005
+  CO2       CO2      -1.34e-2   348   0.803 # new VM("CO2"), CO2 solubilities at high P, 0 - 150�C
+  CO2       HSO4-    -0.003
+  CO2       K+        0.051
+  CO2       Mg+2      0.183
+  CO2       Na+       0.085
+  CO2       SO4-2     0.075              # Rumpf and Maurer, 1993.
+  H2Sg      Na+       0.1047  0  -0.0413 # Xia et al., 2000, Ind. Eng. Chem. Res. 39, 1064
+  H2Sg      SO4-2     0  0  0.679
+  (H2Sg)2   Na+       0.0123  0  0.256
+  H4SiO4    K+        0.0298   # ref. 3
+  H4SiO4    Li+       0.143    # ref. 3
+  H4SiO4    Mg+2      0.238  -1788   -9.023  0.0103    # ref. 3
+  H4SiO4    Na+       0.0566    75.3  0.115            # ref. 3
+  H4SiO4    SO4-2    -0.085      0    0.28  -8.25e-4   # ref. 3
 -ZETA
-  B(OH)3 Cl- H+ -0.0102
-  B(OH)3 Na+ SO4-2 0.046
-  Cl- H4SiO4 K+ -0.0153 # ref. 3
-  Cl- H4SiO4 Li+ -0.0196 # ref. 3
-  CO2 Na+ SO4-2 -0.015
-  H2Sg Cl- Na+ -0.0123 # Xia et al., 2000, Ind. Eng. Chem. Res. 39, 1064
-  H2Sg Na+ SO4-2 0.157
-  (H2Sg)2 Cl- Na+ 0.0119
-  (H2Sg)2 Na+ SO4-2 -0.167
+  B(OH)3    Cl-       H+        -0.0102
+  B(OH)3    Na+       SO4-2      0.046
+  Cl-       H4SiO4    K+        -0.0153  # ref. 3
+  Cl-       H4SiO4    Li+       -0.0196  # ref. 3
+  CO2       Na+       SO4-2     -0.015
+  H2Sg      Cl-       Na+       -0.0123  # Xia et al., 2000, Ind. Eng. Chem. Res. 39, 1064
+  H2Sg      Na+       SO4-2      0.157
+  (H2Sg)2   Cl-       Na+        0.0119
+  (H2Sg)2   Na+       SO4-2     -0.167
 -PSI
-  B(OH)4- Cl- Na+ -0.0073
-  B3O3(OH)4- Cl- Na+ -0.024
-  B4O5(OH)4-2 Cl- Na+ 0.026
-  Br- K+ Na+ -0.0022
-  Br- K+ OH- -0.014
-  Br- Na+ H+ -0.012
-  Br- Na+ OH- -0.018
-  Ca+2 Cl- H+ -0.015
-  Ca+2 Cl- K+ -0.025
-  Ca+2 Cl- Mg+2 -0.012
-  Ca+2 Cl- Na+ -1.48e-2 0 0 -5.2e-6 # ref. 3
-  Ca+2 Cl- OH- -0.025
-  Ca+2 Cl- SO4-2 -0.122 0 0 -1.21e-3 # ref. 3
-  Ca+2 K+ SO4-2 -0.0365 # ref. 3
-  Ca+2 Mg+2 SO4-2 0.024
-  Ca+2 Na+ SO4-2 -0.055 17.2 # ref. 3
-  Cl- Br- K+ 0
-  Cl- CO3-2 K+ 0.004
-  Cl- CO3-2 Na+ 0.0085
-  Cl- H+ K+ -0.011
-  Cl- H+ Mg+2 -0.011
-  Cl- H+ Na+ -0.004
-  Cl- HCO3- Mg+2 -0.096
-  Cl- HCO3- Na+ 0 # ref. 3  new -analytic for calcite
-  Cl- HSO4- H+ 0.013
-  Cl- HSO4- Na+ -0.006
-  Cl- K+ Mg+2 -0.022 -14.27 # ref. 3
-  Cl- K+ Na+ -0.0015 0 0 1.8e-5 # ref. 3
-  Cl- K+ OH- -0.006
-  Cl- K+ SO4-2 -1e-3 # ref. 3
-  Cl- Mg+2 MgOH+ 0.028
-  Cl- Mg+2 Na+ -0.012 -9.51 # ref. 3
-  Cl- Mg+2 SO4-2 -0.008 32.63 # ref. 3
-  Cl- Na+ OH- -0.006
-  Cl- Na+ SO4-2 0 # ref. 3
-  Cl- Na+ Sr+2 -0.0021
-  CO3-2 HCO3- K+ 0.012
-  CO3-2 HCO3- Na+ 0.002
-  CO3-2 K+ Na+ 0.003
-  CO3-2 K+ OH- -0.01
-  CO3-2 K+ SO4-2 -0.009
-  CO3-2 Na+ OH- -0.017
-  CO3-2 Na+ SO4-2 -0.005
-  H+ HSO4- K+ -0.0265
-  H+ HSO4- Mg+2 -0.0178
-  H+ HSO4- Na+ -0.0129
-  H+ K+ Br- -0.021
-  H+ K+ SO4-2 0.197
-  HCO3- K+ Na+ -0.003
-  HCO3- Mg+2 SO4-2 -0.161
-  HCO3- Na+ SO4-2 -0.005
-  HSO4- K+ SO4-2 -0.0677
-  HSO4- Mg+2 SO4-2 -0.0425
-  HSO4- Na+ SO4-2 -0.0094
-  K+ Mg+2 SO4-2 -0.048
-  K+ Na+ SO4-2 -0.01
-  K+ OH- SO4-2 -0.05
-  Mg+2 Na+ SO4-2 -0.015
-  Na+ OH- SO4-2 -0.009
+  B(OH)4-     Cl-     Na+       -0.0073
+  B3O3(OH)4-  Cl-     Na+       -0.024
+  B4O5(OH)4-2 Cl-     Na+        0.026
+  Br-       K+        Na+       -0.0022
+  Br-       K+        OH-       -0.014
+  Br-       Na+       H+        -0.012
+  Br-       Na+       OH-       -0.018
+  Ca+2      Cl-       H+        -0.015
+  Ca+2      Cl-       K+        -0.025
+  Ca+2      Cl-       Mg+2      -0.012
+  Ca+2      Cl-       Na+       -1.48e-2  0    0  -5.2e-6       # ref. 3
+  Ca+2      Cl-       OH-       -0.025
+  Ca+2      Cl-       SO4-2     -0.122    0    0  -1.21e-3      # ref. 3
+  Ca+2      K+        SO4-2     -0.0365                         # ref. 3
+  Ca+2      Mg+2      SO4-2      0.024
+  Ca+2      Na+       SO4-2     -0.055  17.2                    # ref. 3
+  Cl-       Br-       K+         0
+  Cl-       CO3-2     K+         0.004
+  Cl-       CO3-2     Na+        0.0085
+  Cl-       H+        K+        -0.011
+  Cl-       H+        Mg+2      -0.011
+  Cl-       H+        Na+       -0.004
+  Cl-       HCO3-     Mg+2      -0.096
+  Cl-       HCO3-     Na+        0                              # ref. 3 + new -analytic for calcite
+  Cl-       HSO4-     H+         0.013
+  Cl-       HSO4-     Na+       -0.006
+  Cl-       K+        Mg+2      -0.022  -14.27                  # ref. 3
+  Cl-       K+        Na+       -0.0015   0    0   1.8e-5       # ref. 3
+  Cl-       K+        OH-       -0.006
+  Cl-       K+        SO4-2     -1e-3                           # ref. 3
+  Cl-       Mg+2      MgOH+      0.028
+  Cl-       Mg+2      Na+       -0.012   -9.51 # ref. 3
+  Cl-       Mg+2      SO4-2     -0.008   32.63 # ref. 3
+  Cl-       Na+       OH-       -0.006
+  Cl-       Na+       SO4-2      0             # ref. 3
+  Cl-       Na+       Sr+2      -0.0021
+  CO3-2     HCO3-     K+         0.012
+  CO3-2     HCO3-     Na+        0.002
+  CO3-2     K+        Na+        0.003
+  CO3-2     K+        OH-       -0.01
+  CO3-2     K+        SO4-2     -0.009
+  CO3-2     Na+       OH-       -0.017
+  CO3-2     Na+       SO4-2     -0.005
+  H+        HSO4-     K+        -0.0265
+  H+        HSO4-     Mg+2      -0.0178
+  H+        HSO4-     Na+       -0.0129
+  H+        K+        Br-       -0.021
+  H+        K+        SO4-2      0.197
+  HCO3-     K+        Na+       -0.003
+  HCO3-     Mg+2      SO4-2     -0.161
+  HCO3-     Na+       SO4-2     -0.005
+  HSO4-     K+        SO4-2     -0.0677
+  HSO4-     Mg+2      SO4-2     -0.0425
+  HSO4-     Na+       SO4-2     -0.0094
+  K+        Mg+2      SO4-2     -0.048
+  K+        Na+       SO4-2     -0.01
+  K+        OH-       SO4-2     -0.05
+  Mg+2      Na+       SO4-2     -0.015
+  Na+       OH-       SO4-2     -0.009
 EXCHANGE_MASTER_SPECIES
 	X X-
 EXCHANGE_SPECIES

From bab2c2e28343ba9c14f57353ce113a8eb6996e6d Mon Sep 17 00:00:00 2001
From: David Parkhurst <dlparkhurst@gmail.com>
Date: Fri, 7 Jun 2024 08:35:08 -0600
Subject: [PATCH 174/384] 20240607a database22.zip

---
 Amm.dat           | 4 ++--
 phreeqc.dat       | 4 ++--
 phreeqc_rates.dat | 4 ++--
 pitzer.dat        | 4 ++--
 4 files changed, 8 insertions(+), 8 deletions(-)

diff --git a/Amm.dat b/Amm.dat
index fbe7b75f..c7169124 100644
--- a/Amm.dat
+++ b/Amm.dat
@@ -67,8 +67,8 @@ SOLUTION_SPECIES
 H+ = H+
 	-gamma 9 0
 	-viscosity 9.35e-2 -8.31e-2 2.487e-2 4.49e-4 2.01e-2 1.57 # for viscosity parameters see ref. 4
-	-dw 9.31e-9  823   5.55  0  3.07  24.01 0
-#	    Dw(25 C) dw_T  a     a2 visc  a3    a_v_dif
+	-dw 9.31e-9  838   16.315  0   2.376  24.01  0
+#	    Dw(25 C) dw_T  a       a2  visc   a3     a_v_dif
 # Dw(TK) = 9.31e-9 * exp(838 / TK - 838 / 298.15) * viscos_0_25 / viscos_0_tc
 # a = DH ion size, a2 = exponent, visc = viscosity exponent, a3(H+) = 24.01 = new dw calculation from A.D. 2024, a_v_dif = exponent in (viscos_0_tc / viscos)^a_v_dif
 
diff --git a/phreeqc.dat b/phreeqc.dat
index 305e0828..04fe478e 100644
--- a/phreeqc.dat
+++ b/phreeqc.dat
@@ -67,8 +67,8 @@ SOLUTION_SPECIES
 H+ = H+
 	-gamma 9 0
 	-viscosity 9.35e-2 -8.31e-2 2.487e-2 4.49e-4 2.01e-2 1.57 # for viscosity parameters see ref. 4
-	-dw 9.31e-9  823   5.55  0  3.07  24.01 0
-#	    Dw(25 C) dw_T  a     a2 visc  a3    a_v_dif
+	-dw 9.31e-9  838   16.315  0   2.376  24.01  0
+#	    Dw(25 C) dw_T  a       a2  visc   a3     a_v_dif
 # Dw(TK) = 9.31e-9 * exp(838 / TK - 838 / 298.15) * viscos_0_25 / viscos_0_tc
 # a = DH ion size, a2 = exponent, visc = viscosity exponent, a3(H+) = 24.01 = new dw calculation from A.D. 2024, a_v_dif = exponent in (viscos_0_tc / viscos)^a_v_dif
 
diff --git a/phreeqc_rates.dat b/phreeqc_rates.dat
index 0d2a2bc5..3909b925 100644
--- a/phreeqc_rates.dat
+++ b/phreeqc_rates.dat
@@ -67,8 +67,8 @@ SOLUTION_SPECIES
 H+ = H+
 	-gamma 9 0
 	-viscosity 9.35e-2 -8.31e-2 2.487e-2 4.49e-4 2.01e-2 1.57 # for viscosity parameters see ref. 4
-	-dw 9.31e-9  823   5.55  0  3.07  24.01 0
-#	    Dw(25 C) dw_T  a     a2 visc  a3    a_v_dif
+	-dw 9.31e-9  838   16.315  0   2.376  24.01  0
+#	    Dw(25 C) dw_T  a       a2  visc   a3     a_v_dif
 # Dw(TK) = 9.31e-9 * exp(838 / TK - 838 / 298.15) * viscos_0_25 / viscos_0_tc
 # a = DH ion size, a2 = exponent, visc = viscosity exponent, a3(H+) = 24.01 = new dw calculation from A.D. 2024, a_v_dif = exponent in (viscos_0_tc / viscos)^a_v_dif
 
diff --git a/pitzer.dat b/pitzer.dat
index 9a477922..1fca4427 100644
--- a/pitzer.dat
+++ b/pitzer.dat
@@ -40,8 +40,8 @@ Ntg         Ntg     0   Ntg             28.0134 # N2 gas
 SOLUTION_SPECIES
 H+ = H+
 	-viscosity 9.35e-2 -8.31e-2 2.487e-2 4.49e-4 2.01e-2 1.57 # for viscosity parameters see ref. 4
-	-dw 9.31e-9  823   5.55  0  3.07  24.01 0
-#	    Dw(25 C) dw_T  a     a2 visc  a3    a_v_dif
+	-dw 9.31e-9  838   16.315  0   2.376  24.01  0
+#	    Dw(25 C) dw_T  a       a2  visc   a3     a_v_dif
 # Dw(TK) = 9.31e-9 * exp(823 / TK - 823 / 298.15) * viscos_0_25 / viscos_0_tc
 # a = DH ion size, a2 = exponent, visc = viscosity exponent, a3(H+) = 24.01 = new dw calculation from A.D. 2024, a_v_dif = exponent in (viscos_0_tc / viscos)^a_v_dif
 

From 9bf3c42d7c3df8472e2e83b0138032fe8697990b Mon Sep 17 00:00:00 2001
From: David Parkhurst <dlparkhurst@gmail.com>
Date: Fri, 7 Jun 2024 08:38:49 -0600
Subject: [PATCH 175/384] 20240607b pitzer.dat

---
 pitzer.dat | 4 ++--
 1 file changed, 2 insertions(+), 2 deletions(-)

diff --git a/pitzer.dat b/pitzer.dat
index 1fca4427..0f7579f9 100644
--- a/pitzer.dat
+++ b/pitzer.dat
@@ -40,8 +40,8 @@ Ntg         Ntg     0   Ntg             28.0134 # N2 gas
 SOLUTION_SPECIES
 H+ = H+
 	-viscosity 9.35e-2 -8.31e-2 2.487e-2 4.49e-4 2.01e-2 1.57 # for viscosity parameters see ref. 4
-	-dw 9.31e-9  838   16.315  0   2.376  24.01  0
-#	    Dw(25 C) dw_T  a       a2  visc   a3     a_v_dif
+	-dw 9.31e-9  823   5.55  0  3.07  24.01  0
+#	    Dw(25 C) dw_T  a     a2 visc  a3     a_v_dif
 # Dw(TK) = 9.31e-9 * exp(823 / TK - 823 / 298.15) * viscos_0_25 / viscos_0_tc
 # a = DH ion size, a2 = exponent, visc = viscosity exponent, a3(H+) = 24.01 = new dw calculation from A.D. 2024, a_v_dif = exponent in (viscos_0_tc / viscos)^a_v_dif
 

From 2d7d1bcae1bf1bf91e2ceab5e0d499ffa1c99db4 Mon Sep 17 00:00:00 2001
From: "Charlton, Scott R" <charlton@usgs.gov>
Date: Fri, 7 Jun 2024 15:51:51 -0600
Subject: [PATCH 176/384] [phreeqc] Updated for latest databases From merge
 pull request #65 from dlparkhurst/viscosity

---
 ex21.out | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/ex21.out b/ex21.out
index 7333a325..339f19af 100644
--- a/ex21.out
+++ b/ex21.out
@@ -436,7 +436,7 @@ WARNING: USER_PUNCH: Headings count does not match number of calls to PUNCH.
 
                                        pH  =   7.600    
                                        pe  =  13.120      Equilibrium with O2(g)
-      Specific Conductance (µS/cm,  23°C)  = 29069
+      Specific Conductance (µS/cm,  23°C)  = 29068
                           Density (g/cm³)  =   1.01168
                                Volume (L)  =   0.20147
                         Viscosity (mPa s)  =   0.96935

From 8024ee12891fde0332b86544b2b18010a91fde15 Mon Sep 17 00:00:00 2001
From: Darth Vader <darth@empire.com>
Date: Fri, 7 Jun 2024 21:56:13 +0000
Subject: [PATCH 177/384] Squashed 'phreeqcpp/' changes from e2f4d06..ceab9a1

ceab9a1 Tony's change to Sr and NH4, SC_Ohm and rate_xmpls, basicsubs.cpp error

git-subtree-dir: phreeqcpp
git-subtree-split: ceab9a1033d2046c72a6bcf19c2c2244e8b23f97
---
 basicsubs.cpp | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/basicsubs.cpp b/basicsubs.cpp
index 14744601..a9305f73 100644
--- a/basicsubs.cpp
+++ b/basicsubs.cpp
@@ -493,7 +493,7 @@ calc_SC(void)
 				if (av)
 					t1 *= pow(viscos_0 / viscos, av);
 				if (correct_Dw)
-					s_x[i]->dw_corr *= t1 / Dw;
+					s_x[i]->dw_corr *= t1 / Dw * pow(mass_water_aq_x / calc_solution_volume(), 2);
 
 				// fractional contribution in mu, and correct for charge imbalance
 				a2 = 2 / (eq_plus + eq_min);

From 4fc5a196119c09ee6337f6c13618c8031bc6acaa Mon Sep 17 00:00:00 2001
From: "Charlton, Scott R" <charlton@usgs.gov>
Date: Fri, 7 Jun 2024 18:00:52 -0600
Subject: [PATCH 178/384] [phreeqc3] Updated databases

---
 CMakeLists.txt | 8 +++++---
 Makefile.am    | 4 +++-
 2 files changed, 8 insertions(+), 4 deletions(-)

diff --git a/CMakeLists.txt b/CMakeLists.txt
index 680d81f1..2bc7947d 100644
--- a/CMakeLists.txt
+++ b/CMakeLists.txt
@@ -1,16 +1,18 @@
 set(phreeqc_DATABASE
   Amm.dat
-  core10.dat
   ColdChem.dat
+  Concrete_PHR.dat
+  Concrete_PZ.dat
+  core10.dat
   frezchem.dat
   iso.dat
-  llnl.dat
   Kinec.v2.dat
+  llnl.dat
   minteq.dat
   minteq.v4.dat
-  phreeqc.dat
   phreeqc_rates.dat
   PHREEQC_ThermoddemV1.10_15Dec2020.dat
+  phreeqc.dat
   pitzer.dat
   sit.dat
   Tipping_Hurley.dat
diff --git a/Makefile.am b/Makefile.am
index b16ff718..ad40b735 100644
--- a/Makefile.am
+++ b/Makefile.am
@@ -9,6 +9,8 @@ dist_database_DATA=$(DATABASE)
 DATABASE=\
 	Amm.dat\
 	ColdChem.dat\
+	Concrete_PHR.dat\
+	Concrete_PZ.dat\
 	core10.dat\
 	frezchem.dat\
 	iso.dat\
@@ -16,9 +18,9 @@ DATABASE=\
 	llnl.dat\
 	minteq.dat\
 	minteq.v4.dat\
+	phreeqc_rates.dat\
 	PHREEQC_ThermoddemV1.10_15Dec2020.dat\
 	phreeqc.dat\
-	phreeqc_rates.dat\
 	pitzer.dat\
 	sit.dat\
 	Tipping_Hurley.dat\

From 7d53e27f9b7bb69e5386618a6810dc316b3571e0 Mon Sep 17 00:00:00 2001
From: David Parkhurst <dlparkhurst@gmail.com>
Date: Sun, 9 Jun 2024 18:17:37 -0600
Subject: [PATCH 179/384] formatted rate parameters for phreeqc_rates.dat

---
 phreeqc_rates.dat | 156 +++++++++++++++++++++++-----------------------
 1 file changed, 78 insertions(+), 78 deletions(-)

diff --git a/phreeqc_rates.dat b/phreeqc_rates.dat
index 3909b925..d5e2fbe5 100644
--- a/phreeqc_rates.dat
+++ b/phreeqc_rates.dat
@@ -2506,113 +2506,113 @@ RATE_PARAMETERS_PK
 #               Acid                    Neutral         Base
 #               log K   E       n(H+)   log K   E       log K   E       n(OH-)
 #               ================================================================
-Quartz -30 0 0 -13.4 90.9 -30 0 0 # Table 4
+Quartz          -30     0       0       -13.4   90.9    -30     0       0       # Table 4
 #
-SiO2(a) -30 0 0 -12.31 76 -30 0 0 # Table 6
-Cristobalite -30 0 0 -12.31 65 -30 0 0
+SiO2(a)         -30     0       0       -12.31  76      -30     0       0       # Table 6
+Cristobalite    -30     0       0       -12.31  65      -30     0       0
 #
-Albite -10.16 65 0.317 -12.56 65 -15.6 66.5 -0.471 # Table 1
-Oligoclase -9.67 65 0.457 -11.84 69.8 -30 0 0 # Table 13
-Andesine -8.88 53.5 0.541 -11.47 57.4 -30 0 0
-Labradorite -7.87 42.1 0.626 -10.91 45.2 -30 0 0
-Bytownite -5.85 29.3 1.018 -9.82 31.5 -30 0 0
-Anorthite -3.5 16.6 1.411 -9.12 17.8 -30 0 0
+Albite          -10.16  65      0.317   -12.56  65      -15.6   66.5    -0.471  # Table 1
+Oligoclase      -9.67   65      0.457   -11.84  69.8    -30     0       0       # Table 13
+Andesine        -8.88   53.5    0.541   -11.47  57.4    -30     0       0
+Labradorite     -7.87   42.1    0.626   -10.91  45.2    -30     0       0
+Bytownite       -5.85   29.3    1.018   -9.82   31.5    -30     0       0
+Anorthite       -3.5    16.6    1.411   -9.12   17.8    -30     0       0
 #
-K-feldspar -10.06 51.7 0.5 -12.41 38 -21.2 94.1 -0.823 # Table 15
+K-feldspar      -10.06  51.7    0.5     -12.41  38      -21.2   94.1    -0.823  # Table 15
 #
-Nepheline -2.73 62.9 1.13 -8.56 65.4 -10.76 37.8 -0.2 # Table 18
-Leucite -6 132.2 0.7 -9.2 75.5 -10.66 56.6 -0.2
+Nepheline       -2.73   62.9    1.13    -8.56   65.4    -10.76  37.8    -0.2    # Table 18
+Leucite         -6      132.2   0.7     -9.2    75.5    -10.66  56.6    -0.2
 #
-Forsterite -6.85 67.2 0.47 -10.64 79 -30 0 0 # Table 23
-Fayalite -4.8 94.4 0 -12.8 94.4 -30 0 0
-Almandine -5.2 94.4 1 -10.7 103.8 -13.71 37.8 -0.35
-Grossular -5.1 85 1 -10.7 103.8 -30 0 0
-Andradite -5.2 94.4 1 -10.7 103.8 -30 0 0
-Kyanite -10.17 -53.9 1.268 -17.44 53.9 -30 0 0
-Staurolite -6.9 18.9 1 -12.2 56.6 -14.9 47.2 -0.3
-Epidote -10.6 71.1 0.338 -11.99 70.7 -17.33 79.1 -0.556
-Zoisite -7.5 66.1 0.5 -11.2 66.1 -30 0 0
+Forsterite      -6.85   67.2    0.47    -10.64  79      -30     0       0       # Table 23
+Fayalite        -4.8    94.4    0       -12.8   94.4    -30     0       0
+Almandine       -5.2    94.4    1       -10.7   103.8   -13.71  37.8    -0.35
+Grossular       -5.1    85      1       -10.7   103.8   -30     0       0
+Andradite       -5.2    94.4    1       -10.7   103.8   -30     0       0
+Kyanite         -10.17  -53.9   1.268   -17.44  53.9    -30     0       0
+Staurolite      -6.9    18.9    1       -12.2   56.6    -14.9   47.2    -0.3
+Epidote         -10.6   71.1    0.338   -11.99  70.7    -17.33  79.1    -0.556
+Zoisite         -7.5    66.1    0.5     -11.2   66.1    -30     0       0
 #
-Cordierite -3.8 113.3 1 -11.2 28.3 -30 0 0 # Table 25
-Tourmaline -6.5 75.5 1 -11.2 85 -30 0 0
+Cordierite      -3.8    113.3   1       -11.2   28.3    -30     0       0       # Table 25
+Tourmaline      -6.5    75.5    1       -11.2   85      -30     0       0
 #
-augite -6.82 78 0.7 -11.97 78 -30 0 0 # Table 26
-bronzite -8.3 47.2 0.65 -11.7 66.1 -30 0 0
-diopside -6.36 96.1 0.71 -11.11 40.6 -30 0 0
-enstatite -9.02 80 0.6 -12.72 80 -30 0 0
-jadeite -6 132.2 0.7 -9.5 94.4 -30 0 0
-spodumene -4.6 94.4 0.7 -9.3 66.1 -30 0 0
-wollastonite -5.37 54.7 0.4 -8.88 54.7 -30 0 0
+augite          -6.82   78      0.7     -11.97  78      -30     0       0       # Table 26
+bronzite        -8.3    47.2    0.65    -11.7   66.1    -30     0       0
+diopside        -6.36   96.1    0.71    -11.11  40.6    -30     0       0
+enstatite       -9.02   80      0.6     -12.72  80      -30     0       0
+jadeite         -6      132.2   0.7     -9.5    94.4    -30     0       0
+spodumene       -4.6    94.4    0.7     -9.3    66.1    -30     0       0
+wollastonite    -5.37   54.7    0.4     -8.88   54.7    -30     0       0
 #
-anthophyllite -11.94 51 0.44 -14.24 51 -30 0 0 # Table 27
-glaucophane -5.6 85 0.7 -10.1 94.4 -30 0 0
-hornblende -7 75.5 0.6 -10.3 94.4 -30 0 0
-riebeckite -7.7 56.6 0.7 -12.2 47.2 -30 0 0
-tremolite -8.4 18.9 0.7 -10.6 94.4 -30 0 0
+anthophyllite   -11.94  51      0.44    -14.24  51      -30     0       0       # Table 27
+glaucophane     -5.6    85      0.7     -10.1   94.4    -30     0       0
+hornblende      -7      75.5    0.6     -10.3   94.4    -30     0       0
+riebeckite      -7.7    56.6    0.7     -12.2   47.2    -30     0       0
+tremolite       -8.4    18.9    0.7     -10.6   94.4    -30     0       0
 #
-biotite -9.84 22 0.525 -12.55 22 -30 0 0 # Table 28
-glauconite -4.8 85 0.7 -9.1 85 -30 0 0
-muscovite -11.85 22 0.37 -13.55 22 -14.55 22 -0.22
-muscovite -30 0 0 -13 22 -30 0 0
-paragonite -30 0 0 -13 22 -30 0 0
-phlogopite -30 0 0 -12.4 29 -30 0 0
-pyrophyllite -30 0 0 -12.4 29 -30 0 0
+biotite         -9.84   22      0.525   -12.55  22      -30     0       0       # Table 28
+glauconite      -4.8    85      0.7     -9.1    85      -30     0       0
+muscovite       -11.85  22      0.37    -13.55  22      -14.55  22      -0.22
+muscovite       -30     0       0       -13     22      -30     0       0
+paragonite      -30     0       0       -13     22      -30     0       0
+phlogopite      -30     0       0       -12.4   29      -30     0       0
+pyrophyllite    -30     0       0       -12.4   29      -30     0       0
 #
-kaolinite -11.31 65.9 0.777 -13.18 22.2 -17.05 17.9 -0.472 # Table 29
-montmorillonite -12.71 48 0.22 -14.41 48 -14.41 48 -0.13 # Montmorillonite, K0.318(Si3.975Al0.025)(Al1.509Fe0.205Mg0.283)(OH)2.
-smectite -10.98 23.6 0.34 -12.78 35 -16.52 58.9 -0.4 # Smectite, K0.04Ca0.5(Al2.8Fe0.53Mg0.7)(Si7.65Al0.35)O20(OH)4.
+kaolinite       -11.31  65.9    0.777   -13.18  22.2    -17.05  17.9    -0.472  # Table 29
+montmorillonite -12.71  48      0.22    -14.41  48      -14.41  48      -0.13   # Montmorillonite, K0.318(Si3.975Al0.025)(Al1.509Fe0.205Mg0.283)(OH)2. 
+smectite        -10.98  23.6    0.34    -12.78  35      -16.52  58.9    -0.4    # Smectite, K0.04Ca0.5(Al2.8Fe0.53Mg0.7)(Si7.65Al0.35)O20(OH)4. 
 #
-lizardite -5.7 75.5 0.8 -12.4 56.6 -30 0 0 # Table 30
-chrysotile -30 0 0 -12 73.5 -13.58 73.5 -0.23
-chlorite(14A) -11.11 88 0.5 -12.52 88 -30 0 0
-talc -30 0 0 -12 42 -30 0 0
-prehnite -10.66 80.5 0.256 -13.16 93.4 -14.86 93.4 -0.2
+lizardite       -5.7    75.5    0.8     -12.4   56.6    -30     0       0       # Table 30
+chrysotile      -30     0       0       -12     73.5    -13.58  73.5    -0.23
+chlorite(14A)   -11.11  88      0.5     -12.52  88      -30     0       0
+talc            -30     0       0       -12     42      -30     0       0
+prehnite        -10.66  80.5    0.256   -13.16  93.4    -14.86  93.4    -0.2
 #
-goethite -30 0 0 -7.94 86.5 -30 0 0 # Table 31
-hematite -9.39 66.2 1 -14.6 66.2 -30 0 0
-magnetite -8.59 18.6 0.279 -10.78 18.6 -30 0 0
-ilmenite -8.35 37.9 0.421 -11.16 37.9 -30 0 0
-uraninite -30 0 0 -7.98 32 -30 0 0
+goethite        -30     0       0       -7.94   86.5    -30     0       0       # Table 31
+hematite        -9.39   66.2    1       -14.6   66.2    -30     0       0
+magnetite       -8.59   18.6    0.279   -10.78  18.6    -30     0       0
+ilmenite        -8.35   37.9    0.421   -11.16  37.9    -30     0       0
+uraninite       -30     0       0       -7.98   32      -30     0       0
 #
-brucite -4.73 59 0.5 -8.24 42 -30 0 0 # Table 32
-gibbsite -7.65 47.5 0.992 -11.5 61.2 -16.65 80.1 -0.784
-diaspore -30 0 0 -13.33 47.5 -23.6 47.5 -1.503
+brucite         -4.73   59      0.5     -8.24   42      -30     0       0       # Table 32
+gibbsite        -7.65   47.5    0.992   -11.5   61.2    -16.65  80.1    -0.784
+diaspore        -30     0       0       -13.33  47.5    -23.6   47.5    -1.503
 #
-anglesite -5.58 31.3 0.298 -6.5 31.3 -30 0 0 # Table 34
-anhydrite -30 0 0 -3.19 14.3 -30 0 0
-gypsum -30 0 0 -2.79 0 -30 0 0
-barite -6.9 30.8 0.22 -7.9 30.8 -30 0 0
-celestite -5.66 23.8 0.109 -30 0 -30 0 0
+anglesite       -5.58   31.3    0.298   -6.5    31.3    -30     0       0       # Table 34
+anhydrite       -30     0       0       -3.19   14.3    -30     0       0
+gypsum          -30     0       0       -2.79   0       -30     0       0
+barite          -6.9    30.8    0.22    -7.9    30.8    -30     0       0
+celestite       -5.66   23.8    0.109   -30     0       -30     0       0
 #
-hydroxyapatite -4.29 250 0.171 -6 250 -30 0 0 # Table 36
-fluorapatite -3.73 250 0.613 -8 250 -30 0 0
+hydroxyapatite  -4.29   250     0.171   -6      250     -30     0       0       # Table 36
+fluorapatite    -3.73   250     0.613   -8      250     -30     0       0
 #
-halite -30 0 0 -0.21 7.4 -30 0 0 # Table 37
-fluorite -7.14 73 1 -13.79 73 -30 0 0
+halite          -30     0       0       -0.21   7.4     -30     0       0       # Table 37
+fluorite        -7.14   73      1       -13.79  73      -30     0       0
 #
 #               Acid                    Neutral         P_CO2
 #               log K   E       n(H+)   log K   E       log K   E       n(P_CO2)        Table
 #               ================================================================================
-calcite -0.3 14.4 1 -5.81 23.5 -3.48 35.4 1 33 # specify Table number for P_CO2^n(P_CO2)
-dawsonite -30 0 0 -7 62.8 -30 0 0 33
-dolomite(d) -3.19 36.1 0.5 -7.53 52.2 -5.11 34.8 0.5 33
-dolomite -3.76 56.7 0.5 -8.6 95.3 -5.37 45.7 0.5 33
-magnesite -6.38 14.4 1 -9.34 23.5 -5.22 62.8 1 33
+calcite         -0.3    14.4    1       -5.81   23.5    -3.48   35.4    1               33      # specify Table number for P_CO2^n(P_CO2)
+dawsonite       -30     0       0       -7      62.8    -30     0       0               33
+dolomite(d)     -3.19   36.1    0.5     -7.53   52.2    -5.11   34.8    0.5             33
+dolomite        -3.76   56.7    0.5     -8.6    95.3    -5.37   45.7    0.5             33
+magnesite       -6.38   14.4    1       -9.34   23.5    -5.22   62.8    1               33
 #
 #               Acid and Fe+3                           Neutral and O2                  Base
 #               log K   E       n(H+)   n(Fe+3) log K   E       n(O2)   log K   E       n(OH-)  Table
 #               =========================================================================================
-pyrite -7.52 56.9 -0.5 0.5 -4.55 56.9 0.5 -30 0 0 35 # specify Table number for Fe+3 and O2
-pyrrhotite(Mc) -8.04 50.8 -0.597 0.355 -30 0 0 -30 0 0 35
-pyrrhotite(Hx) -6.79 63 -0.09 0.356 -30 0 0 -30 0 0 35
-As2S3(a) -30 0 0 0 -9.83 8.7 0.18 -17.39 8.7 -1.208 35
+pyrite          -7.52   56.9    -0.5    0.5     -4.55   56.9    0.5     -30     0       0       35      # specify Table number for Fe+3 and O2
+pyrrhotite(Mc)  -8.04   50.8    -0.597  0.355   -30     0       0       -30     0       0       35
+pyrrhotite(Hx)  -6.79   63      -0.09   0.356   -30     0       0       -30     0       0       35
+As2S3(a)        -30     0       0       0       -9.83   8.7     0.18    -17.39  8.7     -1.208  35
 
 RATE_PARAMETERS_SVD
 #               Table 4: E's                                    Table 3: H+-reaction                            H2O-reaction                                            CO2-reaction    Organic_acids           OH--reaction                                                            Table 5
 #               H+      H2O     CO2     Organic acids   OH-     pkH     nH      yAl     CAl     xBC     CBC     pkH2O   yAl     CAl     xBC     CBC     zSi     CSi     pkCO2   nCO2    pkOrg   nOrg    COrg    pkOH-   wOH-    yAl     CAl     xBC     CBC     zSi     CSi     #       Num     Mineral Formula
 #               =================================================================================================================================================================================================================================================================================================
-Albite 3350 2500 1680 1200 3100 14.6 0.5 0.4 0.4 0.4 0.5 16.8 0.15 4 0.15 200 3 900 16.05 0.6 14.7 0.5 5 15.4 0.3 0.1 12 0.5 5 3 900 # 1.6 Albite NaAlSi3O8
-Quartz 3890 0 2200 2000 3320 18.4 0.3 0.3 5 0 500 17.8 0 5 0 5000 4 900 18 0.5 16.3 0.5 5 14.1 0.3 0.4 200 0 5000 1 900 # 8.3 Quartz SiO2
+Albite          3350    2500    1680    1200            3100    14.6    0.5     0.4     0.4     0.4     0.5     16.8    0.15    4       0.15    200     3       900     16.05   0.6     14.7    0.5     5       15.4    0.3     0.1     12      0.5     5       3       900     #       1.6     Albite  NaAlSi3O8
+Quartz          3890    0       2200    2000            3320    18.4    0.3     0.3     5       0       500     17.8    0       5       0       5000    4       900     18      0.5     16.3    0.5     5       14.1    0.3     0.4     200     0       5000    1       900     #       8.3     Quartz  SiO2
 
 
 RATE_PARAMETERS_HERMANSKA

From a8ac4794911738dc44162ef5fc2fd02a50e3d499 Mon Sep 17 00:00:00 2001
From: "Charlton, Scott R" <charlton@usgs.gov>
Date: Mon, 10 Jun 2024 18:55:01 -0600
Subject: [PATCH 180/384] [iphreeqc] Fixed for R

---
 phreeqcpp/Serializer.cxx   | 4 ++++
 phreeqcpp/common/Utils.cxx | 8 ++++++++
 2 files changed, 12 insertions(+)

diff --git a/phreeqcpp/Serializer.cxx b/phreeqcpp/Serializer.cxx
index b4ebab76..fab11a37 100644
--- a/phreeqcpp/Serializer.cxx
+++ b/phreeqcpp/Serializer.cxx
@@ -201,6 +201,10 @@ Serializer::Deserialize(Phreeqc &phreeqc_ref, Dictionary &dictionary, std::vecto
 #if !defined(R_SO)
 			std::cerr << "Unknown pack type in deserialize " << type << std::endl;
 			exit(4);
+#else
+			std::ostringstream oss;
+			oss << "Unknown pack type in deserialize " << type << std::endl;
+			phreeqc_ref.error_msg(oss.str().c_str(), STOP);
 #endif
 			break;
 		}
diff --git a/phreeqcpp/common/Utils.cxx b/phreeqcpp/common/Utils.cxx
index 6738fa9d..b2585a56 100644
--- a/phreeqcpp/common/Utils.cxx
+++ b/phreeqcpp/common/Utils.cxx
@@ -199,13 +199,17 @@ strcpy_safe(char* dest, size_t max, const char* src)
 	{
 		if (dest == nullptr || src == nullptr)
 		{
+#if !defined(R_SO)
 			std::cerr << "nullptr in Utilities::strcpy_safe." << std::endl;
+#endif
 			throw;
 		}
 		lsrc = strlen(src);
 		if (lsrc + 1 > max)
 		{
+#if !defined(R_SO)
 			std::cerr << "Buffer overrun in Utilities::strcpy_safe." << std::endl;
+#endif
 			throw;
 		}
 		memcpy(dest, src, (lsrc + 1) * sizeof(char));
@@ -224,14 +228,18 @@ strcat_safe(char* dest, size_t max, const char* src)
 	{
 		if (dest == nullptr || src == nullptr)
 		{
+#if !defined(R_SO)
 			std::cerr << "nullptr in Utilities::strcat_safe." << std::endl;
+#endif
 			throw;
 		}
 		lsrc = strlen(src);
 		ldest = strlen(dest);
 		if (ldest + lsrc + 1 > max)
 		{
+#if !defined(R_SO)
 			std::cerr << "Buffer overrun in Utilities::strcat_safe." << std::endl;
+#endif
 			throw;
 		}
 		memcpy(&dest[ldest], src, (lsrc + 1) * sizeof(char));

From 279b84357dd36426396d7916436c373d319d2082 Mon Sep 17 00:00:00 2001
From: "Charlton, Scott R" <charlton@usgs.gov>
Date: Mon, 10 Jun 2024 18:55:01 -0600
Subject: [PATCH 181/384] [iphreeqc] Fixed for R

---
 phreeqcpp/Serializer.cxx   | 4 ++++
 phreeqcpp/common/Utils.cxx | 8 ++++++++
 2 files changed, 12 insertions(+)

diff --git a/phreeqcpp/Serializer.cxx b/phreeqcpp/Serializer.cxx
index b4ebab76..fab11a37 100644
--- a/phreeqcpp/Serializer.cxx
+++ b/phreeqcpp/Serializer.cxx
@@ -201,6 +201,10 @@ Serializer::Deserialize(Phreeqc &phreeqc_ref, Dictionary &dictionary, std::vecto
 #if !defined(R_SO)
 			std::cerr << "Unknown pack type in deserialize " << type << std::endl;
 			exit(4);
+#else
+			std::ostringstream oss;
+			oss << "Unknown pack type in deserialize " << type << std::endl;
+			phreeqc_ref.error_msg(oss.str().c_str(), STOP);
 #endif
 			break;
 		}
diff --git a/phreeqcpp/common/Utils.cxx b/phreeqcpp/common/Utils.cxx
index 6738fa9d..b2585a56 100644
--- a/phreeqcpp/common/Utils.cxx
+++ b/phreeqcpp/common/Utils.cxx
@@ -199,13 +199,17 @@ strcpy_safe(char* dest, size_t max, const char* src)
 	{
 		if (dest == nullptr || src == nullptr)
 		{
+#if !defined(R_SO)
 			std::cerr << "nullptr in Utilities::strcpy_safe." << std::endl;
+#endif
 			throw;
 		}
 		lsrc = strlen(src);
 		if (lsrc + 1 > max)
 		{
+#if !defined(R_SO)
 			std::cerr << "Buffer overrun in Utilities::strcpy_safe." << std::endl;
+#endif
 			throw;
 		}
 		memcpy(dest, src, (lsrc + 1) * sizeof(char));
@@ -224,14 +228,18 @@ strcat_safe(char* dest, size_t max, const char* src)
 	{
 		if (dest == nullptr || src == nullptr)
 		{
+#if !defined(R_SO)
 			std::cerr << "nullptr in Utilities::strcat_safe." << std::endl;
+#endif
 			throw;
 		}
 		lsrc = strlen(src);
 		ldest = strlen(dest);
 		if (ldest + lsrc + 1 > max)
 		{
+#if !defined(R_SO)
 			std::cerr << "Buffer overrun in Utilities::strcat_safe." << std::endl;
+#endif
 			throw;
 		}
 		memcpy(&dest[ldest], src, (lsrc + 1) * sizeof(char));

From a9c4ef8324b6c59ba5cf0d78fc0d8ef93b33923f Mon Sep 17 00:00:00 2001
From: Darth Vader <darth@empire.com>
Date: Tue, 11 Jun 2024 00:58:17 +0000
Subject: [PATCH 182/384] Squashed 'phreeqcpp/' changes from ceab9a1..798f8f9

798f8f9 Merge commit '3eaa057b5d2bbc9327f2ab3adfd52577c687cfca'
3eaa057 Squashed 'common/' changes from 6abe004..399aba2
4cad3d5 [iphreeqc] Fixed for R

git-subtree-dir: phreeqcpp
git-subtree-split: 798f8f9d827d6ba7cf6a6d0c9a1fd3c7e806c72c
---
 Serializer.cxx   | 4 ++++
 common/Utils.cxx | 8 ++++++++
 2 files changed, 12 insertions(+)

diff --git a/Serializer.cxx b/Serializer.cxx
index b4ebab76..fab11a37 100644
--- a/Serializer.cxx
+++ b/Serializer.cxx
@@ -201,6 +201,10 @@ Serializer::Deserialize(Phreeqc &phreeqc_ref, Dictionary &dictionary, std::vecto
 #if !defined(R_SO)
 			std::cerr << "Unknown pack type in deserialize " << type << std::endl;
 			exit(4);
+#else
+			std::ostringstream oss;
+			oss << "Unknown pack type in deserialize " << type << std::endl;
+			phreeqc_ref.error_msg(oss.str().c_str(), STOP);
 #endif
 			break;
 		}
diff --git a/common/Utils.cxx b/common/Utils.cxx
index 6738fa9d..b2585a56 100644
--- a/common/Utils.cxx
+++ b/common/Utils.cxx
@@ -199,13 +199,17 @@ strcpy_safe(char* dest, size_t max, const char* src)
 	{
 		if (dest == nullptr || src == nullptr)
 		{
+#if !defined(R_SO)
 			std::cerr << "nullptr in Utilities::strcpy_safe." << std::endl;
+#endif
 			throw;
 		}
 		lsrc = strlen(src);
 		if (lsrc + 1 > max)
 		{
+#if !defined(R_SO)
 			std::cerr << "Buffer overrun in Utilities::strcpy_safe." << std::endl;
+#endif
 			throw;
 		}
 		memcpy(dest, src, (lsrc + 1) * sizeof(char));
@@ -224,14 +228,18 @@ strcat_safe(char* dest, size_t max, const char* src)
 	{
 		if (dest == nullptr || src == nullptr)
 		{
+#if !defined(R_SO)
 			std::cerr << "nullptr in Utilities::strcat_safe." << std::endl;
+#endif
 			throw;
 		}
 		lsrc = strlen(src);
 		ldest = strlen(dest);
 		if (ldest + lsrc + 1 > max)
 		{
+#if !defined(R_SO)
 			std::cerr << "Buffer overrun in Utilities::strcat_safe." << std::endl;
+#endif
 			throw;
 		}
 		memcpy(&dest[ldest], src, (lsrc + 1) * sizeof(char));

From 307253d3f96635e2bd94cf6deecd72ac9dcbcb82 Mon Sep 17 00:00:00 2001
From: David Parkhurst <dlparkhurst@gmail.com>
Date: Wed, 19 Jun 2024 16:46:48 -0600
Subject: [PATCH 183/384] Fixed AmmH in Amm.dat and comments in phreeqc.dat and
 phreeqc_rates.dat

---
 Amm.dat           | 2 +-
 phreeqc.dat       | 2 +-
 phreeqc_rates.dat | 2 +-
 3 files changed, 3 insertions(+), 3 deletions(-)

diff --git a/Amm.dat b/Amm.dat
index c7169124..1b06f4d3 100644
--- a/Amm.dat
+++ b/Amm.dat
@@ -44,7 +44,7 @@ N(+5)       NO3-    0   NO3
 N(+3)       NO2-    0   NO2
 N(0)        N2      0   N
 #N(-3)      NH4+    0   NH4             14.0067
-Amm         AmmH+   0   AmmH            17.031
+Amm         AmmH+   0   Amm             17.031
 B           H3BO3   0   B               10.81
 P           PO4-3   2   P               30.9738
 F           F-      0   F               18.9984
diff --git a/phreeqc.dat b/phreeqc.dat
index 04fe478e..f925376f 100644
--- a/phreeqc.dat
+++ b/phreeqc.dat
@@ -44,7 +44,7 @@ N(+5)       NO3-    0   N
 N(+3)       NO2-    0   N
 N(0)        N2      0   N
 N(-3)       NH4+    0   N               14.0067
-#Amm        AmmH+   0   AmmH            17.031
+#Amm        AmmH+   0   Amm            17.031
 B           H3BO3   0   B               10.81
 P           PO4-3   2   P               30.9738
 F           F-      0   F               18.9984
diff --git a/phreeqc_rates.dat b/phreeqc_rates.dat
index d5e2fbe5..280ee03c 100644
--- a/phreeqc_rates.dat
+++ b/phreeqc_rates.dat
@@ -44,7 +44,7 @@ N(+5)       NO3-    0   N
 N(+3)       NO2-    0   N
 N(0)        N2      0   N
 N(-3)       NH4+    0   N               14.0067
-#Amm         AmmH+   0   AmmH            17.031
+#Amm         AmmH+   0   Amm            17.031
 B           H3BO3   0   B               10.81
 P           PO4-3   2   P               30.9738
 F           F-      0   F               18.9984

From 2abb0b0bcd4bcae42f84ff001aba7f2ab6df2af7 Mon Sep 17 00:00:00 2001
From: Darth Vader <darth@empire.com>
Date: Thu, 20 Jun 2024 21:52:29 +0000
Subject: [PATCH 184/384] Squashed 'phreeqcpp/' changes from 798f8f9..e4c4cf3

e4c4cf3 Added functions SPECIES_EQUATION and PHASE_EQUATION, and species_equation test case.

git-subtree-dir: phreeqcpp
git-subtree-split: e4c4cf31fb54a3546e6bdbb1fda762952803fd82
---
 PBasic.cpp    | 208 ++++++++++++++++++++++++++++++++++++++++++++++++++
 PBasic.h      |   4 +
 Phreeqc.h     |   2 +
 basicsubs.cpp | 103 +++++++++++++++++++++++++
 4 files changed, 317 insertions(+)

diff --git a/PBasic.cpp b/PBasic.cpp
index f0923558..1ccf4126 100644
--- a/PBasic.cpp
+++ b/PBasic.cpp
@@ -1548,6 +1548,14 @@ listtokens(FILE * f, tokenrec * l_buf)
 		case tokspecies_formula_:
 			output_msg("SPECIES_FORMULA$");
 			break;
+		case tokphase_equation:
+		case tokphase_equation_:
+			output_msg("PHASE_EQUATION$");
+			break;
+		case tokspecies_equation:
+		case tokspecies_equation_:
+			output_msg("SPECIES_EQUATION$");
+			break;
 		case toksr:
 			output_msg("SR");
 			break;
@@ -4080,6 +4088,202 @@ factor(struct LOC_exec * LINK)
 	}
 	break;
 
+	case tokphase_equation:
+	case tokphase_equation_:
+	{
+		require(toklp, LINK);
+		std::string phase_name(stringfactor(STR1, LINK));
+		varrec* elts_varrec = NULL, * coef_varrec = NULL;
+		std::vector<std::pair<std::string, double> > stoichiometry;
+		/*
+		*  Parse arguments
+		*/
+		require(tokcomma, LINK);
+
+		count_varrec = LINK->t->UU.vp;
+		if (LINK->t->kind != tokvar || count_varrec->stringvar != 0)
+			snerr(": Cannot find count variable");
+
+		/* return number of names of species */
+		LINK->t = LINK->t->next;
+		require(tokcomma, LINK);
+		elts_varrec = LINK->t->UU.vp;
+		if (LINK->t->kind != tokvar || elts_varrec->stringvar != 1)
+			snerr(": Cannot find species string variable");
+
+		/* return coefficients of species */
+		LINK->t = LINK->t->next;
+		require(tokcomma, LINK);
+		coef_varrec = LINK->t->UU.vp;
+		if (LINK->t->kind != tokvar || coef_varrec->stringvar != 0)
+			snerr(": Cannot find coefficient variable");
+		LINK->t = LINK->t->next;
+
+		require(tokrp, LINK);
+
+		free_dim_stringvar(elts_varrec);
+		PhreeqcPtr->free_check_null(coef_varrec->UU.U0.arr);
+		coef_varrec->UU.U0.arr = NULL;
+		/*
+		*  Call subroutine
+		*/
+		std::string eq = PhreeqcPtr->phase_equation(phase_name, stoichiometry);
+
+		// put type as return value
+		n.stringval = true;
+		n.UU.sval = PhreeqcPtr->string_duplicate(eq.c_str());
+
+		/*
+		*  fill in varrec structure
+		*/
+
+		size_t count = stoichiometry.size();
+		*count_varrec->UU.U0.val = (LDBLE)count;
+		/*
+		* malloc space
+		*/
+		elts_varrec->UU.U1.sarr = (char**)PhreeqcPtr->PHRQ_malloc((count + 1) * sizeof(char*));
+		if (elts_varrec->UU.U1.sarr == NULL)
+		{
+			PhreeqcPtr->malloc_error();
+#if !defined(R_SO)
+			exit(4);
+#endif
+		}
+		coef_varrec->UU.U0.arr = (LDBLE*)PhreeqcPtr->PHRQ_malloc((count + 1) * sizeof(LDBLE));
+		if (coef_varrec->UU.U0.arr == NULL)
+		{
+			PhreeqcPtr->malloc_error();
+#if !defined(R_SO)
+			exit(4);
+#endif
+		}
+
+		// first position not used
+		elts_varrec->UU.U1.sarr[0] = NULL;
+		coef_varrec->UU.U0.arr[0] = 0;
+
+		// set dims for Basic array
+		for (i = 0; i < maxdims; i++)
+		{
+			elts_varrec->dims[i] = 0;
+			coef_varrec->dims[i] = 0;
+		}
+		// set dims for first dimension and number of dims
+		elts_varrec->dims[0] = (long)(count + 1);
+		coef_varrec->dims[0] = (long)(count + 1);
+		elts_varrec->numdims = 1;
+		coef_varrec->numdims = 1;
+
+		// fill in arrays
+		i = 1;
+		for (std::vector<std::pair<std::string, double > >::iterator it = stoichiometry.begin(); it != stoichiometry.end(); it++)
+		{
+			elts_varrec->UU.U1.sarr[i] = PhreeqcPtr->string_duplicate((it->first).c_str());
+			coef_varrec->UU.U0.arr[i] = it->second;
+			i++;
+		}
+	}
+	break;
+
+	case tokspecies_equation:
+	case tokspecies_equation_:
+	{
+		require(toklp, LINK);
+		std::string species_name(stringfactor(STR1, LINK));
+		varrec* elts_varrec = NULL, * coef_varrec = NULL;
+		std::vector<std::pair<std::string, double> > stoichiometry;
+		/*
+		*  Parse arguments
+		*/
+		require(tokcomma, LINK);
+
+		count_varrec = LINK->t->UU.vp;
+		if (LINK->t->kind != tokvar || count_varrec->stringvar != 0)
+			snerr(": Cannot find count variable");
+
+		/* return number of names of species */
+		LINK->t = LINK->t->next;
+		require(tokcomma, LINK);
+		elts_varrec = LINK->t->UU.vp;
+		if (LINK->t->kind != tokvar || elts_varrec->stringvar != 1)
+			snerr(": Cannot find species string variable");
+
+		/* return coefficients of species */
+		LINK->t = LINK->t->next;
+		require(tokcomma, LINK);
+		coef_varrec = LINK->t->UU.vp;
+		if (LINK->t->kind != tokvar || coef_varrec->stringvar != 0)
+			snerr(": Cannot find coefficient variable");
+		LINK->t = LINK->t->next;
+
+		require(tokrp, LINK);
+
+		free_dim_stringvar(elts_varrec);
+		PhreeqcPtr->free_check_null(coef_varrec->UU.U0.arr);
+		coef_varrec->UU.U0.arr = NULL;
+		/*
+		*  Call subroutine
+		*/
+		std::string eq = PhreeqcPtr->species_equation(species_name, stoichiometry);
+
+		// put type as return value
+		n.stringval = true;
+		n.UU.sval = PhreeqcPtr->string_duplicate(eq.c_str());
+
+		/*
+		*  fill in varrec structure
+		*/
+
+		size_t count = stoichiometry.size();
+		*count_varrec->UU.U0.val = (LDBLE)count;
+		/*
+		* malloc space
+		*/
+		elts_varrec->UU.U1.sarr = (char**)PhreeqcPtr->PHRQ_malloc((count + 1) * sizeof(char*));
+		if (elts_varrec->UU.U1.sarr == NULL)
+		{
+			PhreeqcPtr->malloc_error();
+#if !defined(R_SO)
+			exit(4);
+#endif
+		}
+		coef_varrec->UU.U0.arr = (LDBLE*)PhreeqcPtr->PHRQ_malloc((count + 1) * sizeof(LDBLE));
+		if (coef_varrec->UU.U0.arr == NULL)
+		{
+			PhreeqcPtr->malloc_error();
+#if !defined(R_SO)
+			exit(4);
+#endif
+		}
+
+		// first position not used
+		elts_varrec->UU.U1.sarr[0] = NULL;
+		coef_varrec->UU.U0.arr[0] = 0;
+
+		// set dims for Basic array
+		for (i = 0; i < maxdims; i++)
+		{
+			elts_varrec->dims[i] = 0;
+			coef_varrec->dims[i] = 0;
+		}
+		// set dims for first dimension and number of dims
+		elts_varrec->dims[0] = (long)(count + 1);
+		coef_varrec->dims[0] = (long)(count + 1);
+		elts_varrec->numdims = 1;
+		coef_varrec->numdims = 1;
+
+		// fill in arrays
+		i = 1;
+		for (std::vector<std::pair<std::string, double > >::iterator it = stoichiometry.begin(); it != stoichiometry.end(); it++)
+		{
+			elts_varrec->UU.U1.sarr[i] = PhreeqcPtr->string_duplicate((it->first).c_str());
+			coef_varrec->UU.U0.arr[i] = it->second;
+			i++;
+		}
+	}
+	break;
+
 	case toksr:
 	{
 		const char* str = stringfactor(STR1, LINK);
@@ -8088,6 +8292,10 @@ const std::map<const std::string, PBasic::BASIC_TOKEN>::value_type temp_tokens[]
 	std::map<const std::string, PBasic::BASIC_TOKEN>::value_type("soln_vol",           PBasic::toksoln_vol),
 	std::map<const std::string, PBasic::BASIC_TOKEN>::value_type("species_formula",    PBasic::tokspecies_formula),
 	std::map<const std::string, PBasic::BASIC_TOKEN>::value_type("species_formula$",   PBasic::tokspecies_formula_),
+	std::map<const std::string, PBasic::BASIC_TOKEN>::value_type("phase_equation",     PBasic::tokphase_equation),
+	std::map<const std::string, PBasic::BASIC_TOKEN>::value_type("phase_equation$",    PBasic::tokphase_equation_),
+	std::map<const std::string, PBasic::BASIC_TOKEN>::value_type("species_equation",   PBasic::tokspecies_equation),
+	std::map<const std::string, PBasic::BASIC_TOKEN>::value_type("species_equation$",  PBasic::tokspecies_equation_),
 	std::map<const std::string, PBasic::BASIC_TOKEN>::value_type("sr",                 PBasic::toksr),
 	std::map<const std::string, PBasic::BASIC_TOKEN>::value_type("step_no",            PBasic::tokstep_no),
 	std::map<const std::string, PBasic::BASIC_TOKEN>::value_type("str_e$",             PBasic::tokstr_e_),
diff --git a/PBasic.h b/PBasic.h
index 231bae56..4a04ce9e 100644
--- a/PBasic.h
+++ b/PBasic.h
@@ -323,6 +323,10 @@ public:
 		toksoln_vol,
 		tokspecies_formula,
 		tokspecies_formula_,
+		tokphase_equation,
+		tokphase_equation_,
+		tokspecies_equation,
+		tokspecies_equation_,
 		toksr,
 		tokstep_no,
 		tokstr_e_,
diff --git a/Phreeqc.h b/Phreeqc.h
index be150845..86b6bfff 100644
--- a/Phreeqc.h
+++ b/Phreeqc.h
@@ -167,6 +167,8 @@ public:
 	std::string kinetics_formula(std::string kinetics_name, cxxNameDouble& stoichiometry);
 	std::string phase_formula(std::string phase_name, cxxNameDouble& stoichiometry);
 	std::string species_formula(std::string phase_name, cxxNameDouble& stoichiometry);
+	std::string phase_equation(std::string phase_name, std::vector<std::pair<std::string, double> >& stoichiometry);
+	std::string species_equation(std::string species_name, std::vector<std::pair<std::string, double> >& stoichiometry);
 	LDBLE list_ss(std::string ss_name, cxxNameDouble& composition);
 	int system_total_elements(void);
 	int system_total_si(void);
diff --git a/basicsubs.cpp b/basicsubs.cpp
index a9305f73..d49141da 100644
--- a/basicsubs.cpp
+++ b/basicsubs.cpp
@@ -3009,6 +3009,109 @@ species_formula(std::string phase_name, cxxNameDouble& stoichiometry)
 	return (formula);
 }
 
+/* ---------------------------------------------------------------------- */
+std::string Phreeqc::
+phase_equation(std::string phase_name, std::vector<std::pair<std::string, double> >& stoichiometry)
+/* ---------------------------------------------------------------------- */
+{
+	/*
+	 *   Returns equation
+	 *   Also returns arrays of species and stoichiometry in stoichiometry
+	 */
+	stoichiometry.clear();
+	std::ostringstream eq, lhs, rhs;
+	int j = -1;
+	class phase* phase_ptr = phase_bsearch(phase_name.c_str(), &j, FALSE);
+	bool rhs_started = false;
+	bool lhs_started = false;
+	if (phase_ptr != NULL)
+	{
+		std::vector<rxn_token>::iterator it = phase_ptr->rxn.Get_tokens().begin();
+		for (; it->name != NULL; it++)
+		{
+			if (!lhs_started)
+			{
+				std::pair<std::string, double> item(phase_ptr->formula, it->coef);
+				stoichiometry.push_back(item);
+			}
+			else
+			{
+				std::pair<std::string, double> item(it->name, it->coef);
+				stoichiometry.push_back(item);
+			}
+			if (it->coef < 0.0)
+			{
+				if (lhs_started) lhs << "+ ";
+				if (it->coef != -1.0)
+				{
+					lhs << -it->coef;
+				}
+				lhs << it->name << " ";
+				lhs_started = true;
+			}
+			else if (it->coef > 0.0)
+			{
+				if (rhs_started) rhs << "+ ";
+				if (it->coef != 1.0)
+				{
+					rhs << it->coef;
+				}
+				rhs << it->name << " ";
+				rhs_started = true;
+			}
+		}
+	}
+	eq << lhs.str() << "= " << rhs.str();
+	return (eq.str());
+}
+
+/* ---------------------------------------------------------------------- */
+std::string Phreeqc::
+species_equation(std::string species_name, std::vector<std::pair<std::string, double> >& stoichiometry)
+/* ---------------------------------------------------------------------- */
+{
+	/*
+	 *   Returns equation
+	 *   Also returns arrays of species and stoichiometry in stoichiometry
+	 */
+	stoichiometry.clear();
+	std::ostringstream eq, lhs, rhs;;
+	class species* s_ptr = s_search(species_name.c_str());
+	bool rhs_started = false;
+	bool lhs_started = false;
+	if (s_ptr != NULL)
+	{
+		std::vector<rxn_token>::iterator it = s_ptr->rxn.Get_tokens().begin();
+		for ( ; it->name != NULL; it++)
+		{
+			std::pair<std::string, double> item(it->name, it->coef);
+			stoichiometry.push_back(item);
+			if (it->coef > 0.0)
+			{
+				if (lhs_started) lhs << "+ ";
+				if (it->coef != 1.0)
+				{
+					lhs << it->coef;
+				}
+				lhs << it->name << " ";
+				lhs_started = true;
+			}
+			else if (it->coef < 0.0)
+			{
+				if (rhs_started) rhs << "+ ";
+				if (it->coef != -1.0)
+				{
+					rhs << -it->coef;
+				}
+				rhs << it->name << " ";
+				rhs_started = true;
+			}
+		}
+	}
+	eq << lhs.str() << "= " << rhs.str();
+	return (eq.str());
+}
+
 /* ---------------------------------------------------------------------- */
 int Phreeqc::
 system_total_elements(void)

From c51839c62249bbad9126d4e7aca71a3e4c598a76 Mon Sep 17 00:00:00 2001
From: David Parkhurst <dlparkhurst@gmail.com>
Date: Sun, 23 Jun 2024 15:59:17 -0600
Subject: [PATCH 185/384] Changed back to AmmH

---
 Amm.dat           | 2 +-
 phreeqc.dat       | 2 +-
 phreeqc_rates.dat | 2 +-
 3 files changed, 3 insertions(+), 3 deletions(-)

diff --git a/Amm.dat b/Amm.dat
index 1b06f4d3..c7169124 100644
--- a/Amm.dat
+++ b/Amm.dat
@@ -44,7 +44,7 @@ N(+5)       NO3-    0   NO3
 N(+3)       NO2-    0   NO2
 N(0)        N2      0   N
 #N(-3)      NH4+    0   NH4             14.0067
-Amm         AmmH+   0   Amm             17.031
+Amm         AmmH+   0   AmmH            17.031
 B           H3BO3   0   B               10.81
 P           PO4-3   2   P               30.9738
 F           F-      0   F               18.9984
diff --git a/phreeqc.dat b/phreeqc.dat
index f925376f..04fe478e 100644
--- a/phreeqc.dat
+++ b/phreeqc.dat
@@ -44,7 +44,7 @@ N(+5)       NO3-    0   N
 N(+3)       NO2-    0   N
 N(0)        N2      0   N
 N(-3)       NH4+    0   N               14.0067
-#Amm        AmmH+   0   Amm            17.031
+#Amm        AmmH+   0   AmmH            17.031
 B           H3BO3   0   B               10.81
 P           PO4-3   2   P               30.9738
 F           F-      0   F               18.9984
diff --git a/phreeqc_rates.dat b/phreeqc_rates.dat
index 280ee03c..50a5e0d4 100644
--- a/phreeqc_rates.dat
+++ b/phreeqc_rates.dat
@@ -44,7 +44,7 @@ N(+5)       NO3-    0   N
 N(+3)       NO2-    0   N
 N(0)        N2      0   N
 N(-3)       NH4+    0   N               14.0067
-#Amm         AmmH+   0   Amm            17.031
+#Amm         AmmH+   0   AmmH           17.031
 B           H3BO3   0   B               10.81
 P           PO4-3   2   P               30.9738
 F           F-      0   F               18.9984

From e87a48a23412f2981e305c8f291b4340d05569a1 Mon Sep 17 00:00:00 2001
From: David Parkhurst <dlparkhurst@gmail.com>
Date: Mon, 24 Jun 2024 15:12:48 -0600
Subject: [PATCH 186/384] Fixed unprintable characters in RELEASE.TXT

---
 RELEASE.TXT | 80 ++++++++++++++++++++++++++---------------------------
 1 file changed, 40 insertions(+), 40 deletions(-)

diff --git a/RELEASE.TXT b/RELEASE.TXT
index 3d5ca8e4..f62a9272 100644
--- a/RELEASE.TXT
+++ b/RELEASE.TXT
@@ -18,13 +18,13 @@ Version @PHREEQC_VER@: @PHREEQC_DATE@
 	-dw Dw(25C) dw_T a a2 visc a3 a_v_dif  
 	
 	where,
-	Dw(25C)�Tracer diffusion coefficient for the species at 25 �C, m 2 /s. 
-	dw_T�Temperature dependence for diffusion coefficient.
-	a�Debye-Huckel ion size.
-	a2�exponent.
-	Visc�Viscosity exponent.
-	a3�Ionic strength exponent.
-	A_v_dif�Exponent for (viscosity_0/viscosity).
+	Dw(25C)--Tracer diffusion coefficient for the species at 25 °C, m 2 /s. 
+	dw_T--Temperature dependence for diffusion coefficient.
+	a--Debye-Hückel ion size.
+	a2--exponent.
+	Visc--Viscosity exponent.
+	a3--Ionic strength exponent.
+	A_v_dif--Exponent for (viscosity_0/viscosity).
 	
 	The diffusion coefficient is calculated as follows:
 	Dw = Dw(25C) * exp(dw_T / T - dw_T / 298.15)
@@ -32,9 +32,9 @@ Version @PHREEQC_VER@: @PHREEQC_DATE@
 	av = (viscos_0/viscos)a_v_diff
 	ff = av * exp(-a * DH_A * z * I0.5 / (1 + ka))
 	Dw = Dw * ff
-	Where T is temperature in Kelvin, DH_B is the Debye-Huckel B parameter, 
+	Where T is temperature in Kelvin, DH_B is the Debye-Hückel B parameter, 
 	I is ionic strength, viscos_0 is the viscosity of pure water at T, viscos is 
-	the viscosity of the solution at T, DH_A is the Debye-Huckel A parameter,
+	the viscosity of the solution at T, DH_A is the Debye-Hückel A parameter,
 	and z is the charge on the species,the viscosity of the solution. 
 	See Robinson and Stokes, 2002, Chpt 11 for examples. 
 	The Dw and a_v_dif can be set in a USER_ program with 
@@ -192,11 +192,11 @@ Anthophyllite   -12.4    5.70E-04  52       0.4      -13.7    5.00E-06  48
 	March 25, 2024
   	-----------------
 	DATABASES phreeqc.dat, Amm.dat, and pitzer.dat: The calculation of the 
-	specific conductance can now be done with a Debye-H�ckel-Onsager equation 
+	specific conductance can now be done with a Debye-Hückel-Onsager equation 
 	that has both the electrophoretic and the relaxation term. (The standard 
 	phreeqc calculation uses a simple electrophoretic term only.) For 
 	individual ions, the equation can be multiplied with the viscosity ratio of 
-	the solvent and the solution, and the ion-size a in the Debye-H�ckel term 
+	the solvent and the solution, and the ion-size a in the Debye-Hückel term 
 	kappa_a can be made a function of the apparent molar volume of the ion. The 
 	options are described and used in the databases. The additions extend the 
 	applicability of the DHO equation to concentrations in the molar range, 
@@ -281,7 +281,7 @@ Anthophyllite   -12.4    5.70E-04  52       0.4      -13.7    5.00E-06  48
 	first viscosity parameter was set to 0.
 
 	Defined -analytical_expression and -gamma for Na2SO4, K2SO4 and MgSO4 and Mg(SO4)2-2 species in 
-	phreeqc.dat and Amm.dat, fitting the activities from pitzer.dat from 0-200 �C, and the solubilities of 
+	phreeqc.dat and Amm.dat, fitting the activities from pitzer.dat from 0-200 °C, and the solubilities of 
 	mirabilite/thenardite (Na2SO4), arcanite (K2SO4), and epsomite, hexahydrite, kieserite (MgSO4 
 	and new species Mg(SO4)2-2). The parameters for calculating the apparent volume (-Vm) and the 
 	diffusion coefficients (-Dw) of the species were adapted using measured data of density and 
@@ -308,7 +308,7 @@ Anthophyllite   -12.4    5.70E-04  52       0.4      -13.7    5.00E-06  48
 		
 	where eta is the viscosity of the solution (mPa s), eta0 is viscosity of pure water at the 
 	temperature and pressure of the solution, mi is the molality of species i, made dimensionless 
-	by dividing by 1 molal, and zi is the absolute charge number. A is derived from Debye-H�ckel 
+	by dividing by 1 molal, and zi is the absolute charge number. A is derived from Debye-Hückel 
 	theory, and fan, B, D and n are coefficients that incorporate volume, ionic strength and 
 	temperature effects. 
 	
@@ -316,8 +316,8 @@ Anthophyllite   -12.4    5.70E-04  52       0.4      -13.7    5.00E-06  48
 
 		B = b0 + b1 exp(-b2 tC)
 		
-	where b0, b1, and b2 are coefficients, and tC is the temperature in �C. The temperature is 
-	limited to 200�C.
+	where b0, b1, and b2 are coefficients, and tC is the temperature in °C. The temperature is 
+	limited to 200 °C.
 
 		fan = (2 - tan * Van / VCl-)
 		
@@ -372,8 +372,8 @@ Anthophyllite   -12.4    5.70E-04  52       0.4      -13.7    5.00E-06  48
 	It will set Dw(TK) = 9.31e-9 * exp(1000 / TK - 1000 / 298.15) * viscos_0_25 / viscos_0_tc
 	and Dw(I) = Dw(TK) * exp(-0.46 * DH_A * |zi| * I 0.5 / (1 + DH_B * I 0.5 * 1e-10 / (1 + I 0.75))),
 
-	where viscos_0_25 is the viscosity of pure water at 25 �C, viscos_0_tc is the viscosity of pure 
-	water at the temperature of the solution. DH_A and DH_B are Debye-H�ckel parameters, 
+	where viscos_0_25 is the viscosity of pure water at 25 °C, viscos_0_tc is the viscosity of pure 
+	water at the temperature of the solution. DH_A and DH_B are Debye-Hückel parameters, 
 	retrievable with PHREEQC Basic.
 
 
@@ -384,7 +384,7 @@ Anthophyllite   -12.4    5.70E-04  52       0.4      -13.7    5.00E-06  48
 	The correction is applied when the option is set true in TRANSPORT, item -multi_D:
 		-multi_d true 1e-9 0.3 0.05 1.0 true # multicomponent diffusion
 		
-	# true/false, default tracer diffusion coefficient (Dw = 1e-9 m2/s) in water at 25 �C (used in 
+	# true/false, default tracer diffusion coefficient (Dw = 1e-9 m2/s) in water at 25 °C (used in 
 	case -dw is not defined for a species), porosity (por = 0.3), limiting porosity (0.05) below 
 	which diffusion stops, exponent n (1.0) used in calculating the porewater diffusion coefficient 
 	Dp = Dw * por^n, true/false: correct Dw for ionic strength (false by default). 
@@ -793,9 +793,9 @@ DELTA_H_SPECIES("CaHCO3+")          Delta H in KJ/mol. If an analytic expression
                                     Delta H is at reaction temperature, otherwise
                                     Delta H at 25C.
 
-DH_A0(Na+")                         Debye-Huckel species-specific ion size parameter.
+DH_A0(Na+")                         Debye-Hückel species-specific ion size parameter.
 
-DH_BDOT("Na+")                      Debye-Huckel species-specific ionic strength coefficient.
+DH_BDOT("Na+")                      Debye-Hückel species-specific ionic strength coefficient.
 
 EOL_NOTAB$                          Omits the tab that is normally printed after EOL$.
 
@@ -823,8 +823,8 @@ type$ , moles, 1)                   0 sorted by 5th argument, 1, sorted by 3rd a
 	March 10, 2021
 	-------------
 	PHREEQC: New Basic functions return (1) delta H of species,
-	(2) delta H of a phase, (3) Debye Huckel a0 (species-specific
-	ion size), and (4) Debye Huckel bdot (species-specific ion
+	(2) delta H of a phase, (3) Debye Hückel a0 (species-specific
+	ion size), and (4) Debye Hückel bdot (species-specific ion
 	strength coefficient).
 
 DELTA_H_PHASE("Calcite")    		Delta H in KJ/mol. If an analytic expression exists,
@@ -835,9 +835,9 @@ DELTA_H_SPECIES("CaHCO3+")			Delta H in KJ/mol. If an analytic expression exists
 									Delta H is at reaction temperature, otherwise
 									Delta H at 25C.
 
-DH_A0(Na+")         				Debye-Huckel species-specific ion size parameter. 
+DH_A0(Na+")         				Debye-Hückel species-specific ion size parameter. 
 
-DH_BDOT("Na+")  					Debye-Huckel species-specific ionic strength coefficient.
+DH_BDOT("Na+")  					Debye-Hückel species-specific ionic strength coefficient.
 
   	-------------
 	March 10, 2021
@@ -857,8 +857,8 @@ DH_BDOT("Na+")  					Debye-Huckel species-specific ionic strength coefficient.
 	Busenberg (1982) used in pitzer.dat.
 
 	Modified the -analytical_expression for dolomite in 
-	phreeqc.dat and pitzer.dat, using data at 25�C from Hemingway 
-	and Robie (1994) and 50-175�C from B�n�zeth et al. (2018), GCA 
+	phreeqc.dat and pitzer.dat, using data at 25 °C from Hemingway 
+	and Robie (1994) and 50-175 °C from Bénézeth et al. (2018), GCA 
 	224, 262-275. 
 
   	-------------
@@ -1176,11 +1176,11 @@ Version 3.6.1: January 7, 2020
 	solution 0: MIX 0; 6 0. 
 
 	-- Thermal diffusion with the stagnant cells will be calculated when 
-	temperatures differ by more than 0.1 oC. Multicomponent diffusion 
+	temperatures differ by more than 0.1 °C. Multicomponent diffusion 
 	coefficients decrease with the viscosity of the solution, markedly 
 	affecting the results. File ex12b.phr in c:\phreeqc\exmpls compares 
 	traditional and multicomponent diffusive transport of heat and solutes 
-	with temperatures changing from 0 to 25 oC.
+	with temperatures changing from 0 to 25 °C.
 
 	TRANSPORT
 	-implicit false/true 1 -30
@@ -1804,7 +1804,7 @@ Version 3.4.0: November 9, 2017 (svn 12927)
 		
 	where the first number is the diffusion coeficient at 25 C, and the second number is a damping
 	factor for the temperature correction, as proposed by Smolyakov, according to Anderko and Lencka,
-	1997, Ind. Chem. Eng. Res. 36, 1932�1943:
+	1997, Ind. Chem. Eng. Res. 36, 1932-1943:
 	
 	Dw(TK) = 9.31e-9 * exp(763 / TK - 763 / 298.15) * TK * 0.89 / (298.15 * viscos).
 	
@@ -2052,7 +2052,7 @@ Version 3.3.8: September 13, 2016 (svn 11728)
 	
 	This function identifies all of the kinetic reactants in the current KINETICS definition
 	and returns the sum of moles of all kinetic reactants. Count is number of kinetic
-	reactants. Name$ contains the kinetic reactant names. Type$ is �kin�. Moles contains the
+	reactants. Name$ contains the kinetic reactant names. Type$ is "kin". Moles contains the
 	moles of each kinetic reactant. The chemical formula used in the kinetic reaction can be
 	determined by using a reaction name from Name$ as the first argument of the
 	KINETICS_FORMULA$ Basic function.
@@ -3263,11 +3263,11 @@ Version 3.0.0: February 1, 2013
 	reactions, the nonideal gas formulation of Peng and
 	Robinson, and charting. All features of PHREEQC
 	Version 3 are documented in U.S. Geological Survey
-	Techniques and Methods 6-A43, �Description of input
+	Techniques and Methods 6-A43, "Description of input
 	and examples for PHREEQC Version 3--A computer
 	program for speciation, batch-reaction, one-
 	dimensional transport, and inverse geochemical
-	calculations�, available at
+	calculations", available at
 	http://pubs.usgs.gov/tm/06/a43/. Features not
 	previously documented include Pitzer and SIT aqueous
 	models, CD-MUSIC surface complexation, isotopic
@@ -4192,9 +4192,9 @@ Version 2.17.0: February 25, 2010
         Changed the calculation of Specific Conductance (SC, uS/cm)
         to be for the actual temperature of the SOLUTION (in output
         and in BASIC function SC).
-        Previous versions calculated SC for 25 oC, whereas the
+        Previous versions calculated SC for 25 °C, whereas the
         complexation model is done at the actual temperature.
-        To obtain SC at 25 oC, use keyword REACTION_TEMPERATURE,
+        To obtain SC at 25 °C, use keyword REACTION_TEMPERATURE,
         for example:
         
            SOLUTION 1; K 1; Cl 1; -temp 99
@@ -4294,12 +4294,12 @@ Version 2.17.0: February 25, 2010
         log(K) of an exchange-half reaction depends on the equivalent
         fraction on the exchanger:
 
-                log(K) = log_k + a_f * (1 - �_i)
+                log(K) = log_k + a_f * (1 - x_i)
 
         where log_k is the log of the equilibrium constant when all the 
                         sites are occupied by ion i,
                 a_f is an empirical coefficient, and
-                �_i is the equivalent fraction of i.
+                x_i is the equivalent fraction of i.
 
         a_f can be defined in EXCHANGE_SPECIES with -gamma after the WATEQ
         Debye-Hueckel parameters.
@@ -4310,7 +4310,7 @@ Version 2.17.0: February 25, 2010
                  -gamma 4.0 0.075 0.50
 
         The association constant for NaX becomes:
-                  log(K) = -0.5 + 0.50 * (1 - �_Na)
+                  log(K) = -0.5 + 0.50 * (1 - x_Na)
                   
         --------
         svn 3453
@@ -4398,7 +4398,7 @@ Version 2.17.0: February 25, 2010
         phi(i) = phi(i,inf) + s(t)I^0.5 + beta(i)I
         
         where phi(i,inf) is the apparent molar volume of species i at 
-        infinite dilution, s(t) is the Debije-Huckel limiting slope, beta(i)
+        infinite dilution, s(t) is the Debije-Hückel limiting slope, beta(i)
         is an empirical constant, and I is the ionic strength.
         
         s(t) is calculated as a function of temperature. Parameterizations of
@@ -5497,7 +5497,7 @@ LLNL_AQUEOUS_MODEL_PARAMETERS--New keyword data block
         Added new keyword to make aqueous model similar to
         EQ3/6 and Geochemists Workbench when using
         llnl.dat as the database file. Values
-        of Debye-Huckel a and b and bdot (ionic strength
+        of Debye-Hückel a and b and bdot (ionic strength
         coefficient) are read at fixed temperatures.
         Linear interpolation occurs between temperatures.
 
@@ -7018,7 +7018,7 @@ Version 2.3: Date: Tue January 2, 2001
         Added new keyword to make aqueous model similar to
                 LLNL and Geochemists Workbench when using
                 llnl.dat as the database file. Values
-                of Debye-Huckel a and b and bdot (ionic strength
+                of Debye-Hückel a and b and bdot (ionic strength
                 coefficient) are read at fixed temperatures.
                 Linear interpolation occurs between temperatures.
 

From 9a4caf7def182e3f6aa3caa5024c7af821663b65 Mon Sep 17 00:00:00 2001
From: Darth Vader <darth@empire.com>
Date: Thu, 11 Jul 2024 17:08:34 +0000
Subject: [PATCH 187/384] Squashed 'phreeqcpp/' changes from e4c4cf3..587223f

587223f Extra check to not dump negative user numbers

git-subtree-dir: phreeqcpp
git-subtree-split: 587223f4d35ddca5105498f1f0ef31638f748562
---
 Phreeqc.h | 3 ++-
 1 file changed, 2 insertions(+), 1 deletion(-)

diff --git a/Phreeqc.h b/Phreeqc.h
index 86b6bfff..5607f2bc 100644
--- a/Phreeqc.h
+++ b/Phreeqc.h
@@ -1897,7 +1897,8 @@ namespace Utilities
 		for (it = b.begin(); it != b.end(); ++it)
 		{
 			// Adding logic to dump only non-negative entities
-			if (it->second.Get_n_user() >= 0)
+			//if (it->second.Get_n_user() >= 0)
+			if (it->first >= 0 && it->second.Get_n_user() >= 0)
 			{
 				it->second.dump_raw(s_oss, indent);
 			}

From 162c3a25ad948a0f262b15e6b0a7a1eff374e4f3 Mon Sep 17 00:00:00 2001
From: David Parkhurst <dlparkhurst@gmail.com>
Date: Thu, 11 Jul 2024 12:57:59 -0600
Subject: [PATCH 188/384] Added to Release.txt about dump issue.

---
 RELEASE.TXT | 7 +++++++
 1 file changed, 7 insertions(+)

diff --git a/RELEASE.TXT b/RELEASE.TXT
index f62a9272..5e6f1b5a 100644
--- a/RELEASE.TXT
+++ b/RELEASE.TXT
@@ -1,4 +1,11 @@
 Version @PHREEQC_VER@: @PHREEQC_DATE@
+  	-----------------
+	July 11, 2024
+  	-----------------
+	PHREEQC: Fixed a bug in the DUMP routines. Under some circumstances
+	erroneous output was dumped for a user number.  In most cases, the
+	correct output was dumped following the erroneous output, which
+	caused the erroneous output to be ignored.
 
   	-----------------
 	May 18, 2024

From 8bf2d2989cc21d39c588ee2bb0190194462e21e3 Mon Sep 17 00:00:00 2001
From: SpaceIm <30052553+SpaceIm@users.noreply.github.com>
Date: Sun, 11 Aug 2024 20:55:26 +0200
Subject: [PATCH 189/384] add missing include of stddef.h in IPhreeqc.h if no
 fortran module

when IPHREEQC_NO_FORTRAN_MODULE is defined, the type of the last parameter of SetBasicFortranCallback is size_t, which is defined in stddef.h
---
 IPhreeqc.h | 4 ++++
 1 file changed, 4 insertions(+)

diff --git a/IPhreeqc.h b/IPhreeqc.h
index 4c04c426..62d99029 100644
--- a/IPhreeqc.h
+++ b/IPhreeqc.h
@@ -6,6 +6,10 @@
 
 #include "Var.h"
 
+#ifdef IPHREEQC_NO_FORTRAN_MODULE
+#include <stddef.h>
+#endif
+
 /**
  * @mainpage IPhreeqc Library Documentation (@PHREEQC_VER@-@REVISION_SVN@)
  *

From c2446417008aeaa22df9520cf478ccc6936c03bd Mon Sep 17 00:00:00 2001
From: SpaceIm <30052553+SpaceIm@users.noreply.github.com>
Date: Sun, 11 Aug 2024 20:55:26 +0200
Subject: [PATCH 190/384] add missing include of stddef.h in IPhreeqc.h if no
 fortran module

when IPHREEQC_NO_FORTRAN_MODULE is defined, the type of the last parameter of SetBasicFortranCallback is size_t, which is defined in stddef.h
---
 IPhreeqc.h | 4 ++++
 1 file changed, 4 insertions(+)

diff --git a/IPhreeqc.h b/IPhreeqc.h
index 4c04c426..62d99029 100644
--- a/IPhreeqc.h
+++ b/IPhreeqc.h
@@ -6,6 +6,10 @@
 
 #include "Var.h"
 
+#ifdef IPHREEQC_NO_FORTRAN_MODULE
+#include <stddef.h>
+#endif
+
 /**
  * @mainpage IPhreeqc Library Documentation (@PHREEQC_VER@-@REVISION_SVN@)
  *

From 128b7a11097cf8241b89cd21502381bbba04a5c7 Mon Sep 17 00:00:00 2001
From: SpaceIm <30052553+SpaceIm@users.noreply.github.com>
Date: Sun, 11 Aug 2024 21:08:04 +0200
Subject: [PATCH 191/384] reorder classes in global_structures.h to avoid
 incomplete definitions

---
 phreeqcpp/global_structures.h | 216 +++++++++++++++++-----------------
 1 file changed, 108 insertions(+), 108 deletions(-)

diff --git a/phreeqcpp/global_structures.h b/phreeqcpp/global_structures.h
index 50aae97a..9eba4493 100644
--- a/phreeqcpp/global_structures.h
+++ b/phreeqcpp/global_structures.h
@@ -210,6 +210,20 @@ struct Change_Surf
 /*----------------------------------------------------------------------
  *   CReaction
  *---------------------------------------------------------------------- */
+class rxn_token
+{
+public:
+	~rxn_token() {};
+	rxn_token()
+	{
+		s = NULL;
+		coef = 0.0;
+		name = NULL;
+	}
+	class species* s;
+	LDBLE coef;
+	const char* name;
+};
 class CReaction
 {
 public:
@@ -229,20 +243,6 @@ public:
 	double dz[3];
 	std::vector<class rxn_token> token;
 };
-class rxn_token
-{
-public:
-	~rxn_token() {};
-	rxn_token()
-	{
-		s = NULL;
-		coef = 0.0;
-		name = NULL;
-	}
-	class species* s;
-	LDBLE coef;
-	const char* name;
-};
 class save
 {
 public:
@@ -322,6 +322,86 @@ public:
 /*----------------------------------------------------------------------
  *   Inverse
  *---------------------------------------------------------------------- */
+class inv_elts
+{
+public:
+	~inv_elts() {};
+	inv_elts()
+	{
+		name = NULL;
+		master = NULL;
+		row = 0;
+		//uncertainties.clear();
+	}
+	const char* name;
+	class master* master;
+	size_t row;
+	std::vector<double> uncertainties;
+};
+class isotope
+{
+public:
+	~isotope() {};
+	isotope()
+	{
+		isotope_number = 0;
+		elt_name = NULL;
+		isotope_name = NULL;
+		total = 0;
+		ratio = 0;
+		ratio_uncertainty = 0;
+		x_ratio_uncertainty = 0;
+		master = NULL;
+		primary = NULL;
+		coef = 0;					/* coefficient of element in phase */
+	}
+	LDBLE isotope_number;
+	const char* elt_name;
+	const char* isotope_name;
+	LDBLE total;
+	LDBLE ratio;
+	LDBLE ratio_uncertainty;
+	LDBLE x_ratio_uncertainty;
+	class master* master;
+	class master* primary;
+	LDBLE coef;
+};
+class inv_isotope
+{
+public:
+	~inv_isotope() {};
+	inv_isotope()
+	{
+		isotope_name = NULL;
+		isotope_number = 0;
+		elt_name = NULL;
+		//uncertainties.clear();
+	}
+	const char* isotope_name;
+	LDBLE isotope_number;
+	const char* elt_name;
+	std::vector<double> uncertainties;
+};
+class inv_phases
+{
+public:
+	~inv_phases() {};
+	inv_phases()
+	{
+		name = NULL;
+		phase = NULL;
+		column = 0;
+		constraint = EITHER;
+		force = FALSE;
+		//isotopes.clear();
+	}
+	const char* name;
+	class phase* phase;
+	int column;
+	int constraint;
+	int force;
+	std::vector<class isotope> isotopes;
+};
 class inverse
 {
 public:
@@ -386,58 +466,6 @@ public:
 	const char* netpath;
 	const char* pat;
 };
-class inv_elts
-{
-public:
-	~inv_elts() {};
-	inv_elts()
-	{
-		name = NULL;
-		master = NULL;
-		row = 0;
-		//uncertainties.clear();
-	}
-	const char* name;
-	class master* master;
-	size_t row;
-	std::vector<double> uncertainties;
-};
-class inv_isotope
-{
-public:
-	~inv_isotope() {};
-	inv_isotope()
-	{
-		isotope_name = NULL;
-		isotope_number = 0;
-		elt_name = NULL;
-		//uncertainties.clear();
-	}
-	const char* isotope_name;
-	LDBLE isotope_number;
-	const char* elt_name;
-	std::vector<double> uncertainties;
-};
-class inv_phases
-{
-public:
-	~inv_phases() {};
-	inv_phases()
-	{
-		name = NULL;
-		phase = NULL;
-		column = 0;
-		constraint = EITHER;
-		force = FALSE;
-		//isotopes.clear();
-	}
-	const char* name;
-	class phase* phase;
-	int column;
-	int constraint;
-	int force;
-	std::vector<class isotope> isotopes;
-};
 /*----------------------------------------------------------------------
  *   Jacobian and Mass balance lists
  *---------------------------------------------------------------------- */
@@ -538,34 +566,6 @@ public:
 	LDBLE* target;
 	LDBLE coef;
 };
-class isotope
-{
-public:
-	~isotope() {};
-	isotope()
-	{
-		isotope_number = 0;
-		elt_name = NULL;
-		isotope_name = NULL;
-		total = 0;
-		ratio = 0;
-		ratio_uncertainty = 0;
-		x_ratio_uncertainty = 0;
-		master = NULL;
-		primary = NULL;
-		coef = 0;					/* coefficient of element in phase */
-	}
-	LDBLE isotope_number;
-	const char* elt_name;
-	const char* isotope_name;
-	LDBLE total;
-	LDBLE ratio;
-	LDBLE ratio_uncertainty;
-	LDBLE x_ratio_uncertainty;
-	class master* master;
-	class master* primary;
-	LDBLE coef;
-};
 class iso
 {
 public:
@@ -1107,20 +1107,6 @@ public:
 /*----------------------------------------------------------------------
  *   Reaction work space
  *---------------------------------------------------------------------- */
-class reaction_temp
-{
-public:
-	~reaction_temp() {};
-	reaction_temp()
-	{
-		for (size_t i = 0; i < MAX_LOG_K_INDICES; i++) logk[i] = 0;
-		for (size_t i = 0; i < 3; i++) dz[i] = 0;
-		//token.clear();
-	}
-	LDBLE logk[MAX_LOG_K_INDICES];
-	LDBLE dz[3];
-	std::vector<class rxn_token_temp> token;
-};
 class rxn_token_temp
 {
 public:
@@ -1139,6 +1125,20 @@ public:
 	class unknown* unknown;
 	LDBLE coef;
 };
+class reaction_temp
+{
+public:
+	~reaction_temp() {};
+	reaction_temp()
+	{
+		for (size_t i = 0; i < MAX_LOG_K_INDICES; i++) logk[i] = 0;
+		for (size_t i = 0; i < 3; i++) dz[i] = 0;
+		//token.clear();
+	}
+	LDBLE logk[MAX_LOG_K_INDICES];
+	LDBLE dz[3];
+	std::vector<class rxn_token_temp> token;
+};
 class unknown_list
 {
 public:

From 29f1d4098e07713c40d196e7750a2e2a036ca9fa Mon Sep 17 00:00:00 2001
From: SpaceIm <30052553+SpaceIm@users.noreply.github.com>
Date: Sun, 11 Aug 2024 21:08:04 +0200
Subject: [PATCH 192/384] reorder classes in global_structures.h to avoid
 incomplete definitions

---
 phreeqcpp/global_structures.h | 216 +++++++++++++++++-----------------
 1 file changed, 108 insertions(+), 108 deletions(-)

diff --git a/phreeqcpp/global_structures.h b/phreeqcpp/global_structures.h
index 50aae97a..9eba4493 100644
--- a/phreeqcpp/global_structures.h
+++ b/phreeqcpp/global_structures.h
@@ -210,6 +210,20 @@ struct Change_Surf
 /*----------------------------------------------------------------------
  *   CReaction
  *---------------------------------------------------------------------- */
+class rxn_token
+{
+public:
+	~rxn_token() {};
+	rxn_token()
+	{
+		s = NULL;
+		coef = 0.0;
+		name = NULL;
+	}
+	class species* s;
+	LDBLE coef;
+	const char* name;
+};
 class CReaction
 {
 public:
@@ -229,20 +243,6 @@ public:
 	double dz[3];
 	std::vector<class rxn_token> token;
 };
-class rxn_token
-{
-public:
-	~rxn_token() {};
-	rxn_token()
-	{
-		s = NULL;
-		coef = 0.0;
-		name = NULL;
-	}
-	class species* s;
-	LDBLE coef;
-	const char* name;
-};
 class save
 {
 public:
@@ -322,6 +322,86 @@ public:
 /*----------------------------------------------------------------------
  *   Inverse
  *---------------------------------------------------------------------- */
+class inv_elts
+{
+public:
+	~inv_elts() {};
+	inv_elts()
+	{
+		name = NULL;
+		master = NULL;
+		row = 0;
+		//uncertainties.clear();
+	}
+	const char* name;
+	class master* master;
+	size_t row;
+	std::vector<double> uncertainties;
+};
+class isotope
+{
+public:
+	~isotope() {};
+	isotope()
+	{
+		isotope_number = 0;
+		elt_name = NULL;
+		isotope_name = NULL;
+		total = 0;
+		ratio = 0;
+		ratio_uncertainty = 0;
+		x_ratio_uncertainty = 0;
+		master = NULL;
+		primary = NULL;
+		coef = 0;					/* coefficient of element in phase */
+	}
+	LDBLE isotope_number;
+	const char* elt_name;
+	const char* isotope_name;
+	LDBLE total;
+	LDBLE ratio;
+	LDBLE ratio_uncertainty;
+	LDBLE x_ratio_uncertainty;
+	class master* master;
+	class master* primary;
+	LDBLE coef;
+};
+class inv_isotope
+{
+public:
+	~inv_isotope() {};
+	inv_isotope()
+	{
+		isotope_name = NULL;
+		isotope_number = 0;
+		elt_name = NULL;
+		//uncertainties.clear();
+	}
+	const char* isotope_name;
+	LDBLE isotope_number;
+	const char* elt_name;
+	std::vector<double> uncertainties;
+};
+class inv_phases
+{
+public:
+	~inv_phases() {};
+	inv_phases()
+	{
+		name = NULL;
+		phase = NULL;
+		column = 0;
+		constraint = EITHER;
+		force = FALSE;
+		//isotopes.clear();
+	}
+	const char* name;
+	class phase* phase;
+	int column;
+	int constraint;
+	int force;
+	std::vector<class isotope> isotopes;
+};
 class inverse
 {
 public:
@@ -386,58 +466,6 @@ public:
 	const char* netpath;
 	const char* pat;
 };
-class inv_elts
-{
-public:
-	~inv_elts() {};
-	inv_elts()
-	{
-		name = NULL;
-		master = NULL;
-		row = 0;
-		//uncertainties.clear();
-	}
-	const char* name;
-	class master* master;
-	size_t row;
-	std::vector<double> uncertainties;
-};
-class inv_isotope
-{
-public:
-	~inv_isotope() {};
-	inv_isotope()
-	{
-		isotope_name = NULL;
-		isotope_number = 0;
-		elt_name = NULL;
-		//uncertainties.clear();
-	}
-	const char* isotope_name;
-	LDBLE isotope_number;
-	const char* elt_name;
-	std::vector<double> uncertainties;
-};
-class inv_phases
-{
-public:
-	~inv_phases() {};
-	inv_phases()
-	{
-		name = NULL;
-		phase = NULL;
-		column = 0;
-		constraint = EITHER;
-		force = FALSE;
-		//isotopes.clear();
-	}
-	const char* name;
-	class phase* phase;
-	int column;
-	int constraint;
-	int force;
-	std::vector<class isotope> isotopes;
-};
 /*----------------------------------------------------------------------
  *   Jacobian and Mass balance lists
  *---------------------------------------------------------------------- */
@@ -538,34 +566,6 @@ public:
 	LDBLE* target;
 	LDBLE coef;
 };
-class isotope
-{
-public:
-	~isotope() {};
-	isotope()
-	{
-		isotope_number = 0;
-		elt_name = NULL;
-		isotope_name = NULL;
-		total = 0;
-		ratio = 0;
-		ratio_uncertainty = 0;
-		x_ratio_uncertainty = 0;
-		master = NULL;
-		primary = NULL;
-		coef = 0;					/* coefficient of element in phase */
-	}
-	LDBLE isotope_number;
-	const char* elt_name;
-	const char* isotope_name;
-	LDBLE total;
-	LDBLE ratio;
-	LDBLE ratio_uncertainty;
-	LDBLE x_ratio_uncertainty;
-	class master* master;
-	class master* primary;
-	LDBLE coef;
-};
 class iso
 {
 public:
@@ -1107,20 +1107,6 @@ public:
 /*----------------------------------------------------------------------
  *   Reaction work space
  *---------------------------------------------------------------------- */
-class reaction_temp
-{
-public:
-	~reaction_temp() {};
-	reaction_temp()
-	{
-		for (size_t i = 0; i < MAX_LOG_K_INDICES; i++) logk[i] = 0;
-		for (size_t i = 0; i < 3; i++) dz[i] = 0;
-		//token.clear();
-	}
-	LDBLE logk[MAX_LOG_K_INDICES];
-	LDBLE dz[3];
-	std::vector<class rxn_token_temp> token;
-};
 class rxn_token_temp
 {
 public:
@@ -1139,6 +1125,20 @@ public:
 	class unknown* unknown;
 	LDBLE coef;
 };
+class reaction_temp
+{
+public:
+	~reaction_temp() {};
+	reaction_temp()
+	{
+		for (size_t i = 0; i < MAX_LOG_K_INDICES; i++) logk[i] = 0;
+		for (size_t i = 0; i < 3; i++) dz[i] = 0;
+		//token.clear();
+	}
+	LDBLE logk[MAX_LOG_K_INDICES];
+	LDBLE dz[3];
+	std::vector<class rxn_token_temp> token;
+};
 class unknown_list
 {
 public:

From 88d5ec20353fab67149768c11765c3c248ee0cea Mon Sep 17 00:00:00 2001
From: Darth Vader <darth@empire.com>
Date: Wed, 14 Aug 2024 21:44:26 +0000
Subject: [PATCH 193/384] Squashed 'phreeqcpp/' changes from 587223f..b6a23a2

b6a23a2 reorder classes in global_structures.h to avoid incomplete definitions

git-subtree-dir: phreeqcpp
git-subtree-split: b6a23a2457530f9ca6e13fe4f0c226db3bba48af
---
 global_structures.h | 216 ++++++++++++++++++++++----------------------
 1 file changed, 108 insertions(+), 108 deletions(-)

diff --git a/global_structures.h b/global_structures.h
index 50aae97a..9eba4493 100644
--- a/global_structures.h
+++ b/global_structures.h
@@ -210,6 +210,20 @@ struct Change_Surf
 /*----------------------------------------------------------------------
  *   CReaction
  *---------------------------------------------------------------------- */
+class rxn_token
+{
+public:
+	~rxn_token() {};
+	rxn_token()
+	{
+		s = NULL;
+		coef = 0.0;
+		name = NULL;
+	}
+	class species* s;
+	LDBLE coef;
+	const char* name;
+};
 class CReaction
 {
 public:
@@ -229,20 +243,6 @@ public:
 	double dz[3];
 	std::vector<class rxn_token> token;
 };
-class rxn_token
-{
-public:
-	~rxn_token() {};
-	rxn_token()
-	{
-		s = NULL;
-		coef = 0.0;
-		name = NULL;
-	}
-	class species* s;
-	LDBLE coef;
-	const char* name;
-};
 class save
 {
 public:
@@ -322,6 +322,86 @@ public:
 /*----------------------------------------------------------------------
  *   Inverse
  *---------------------------------------------------------------------- */
+class inv_elts
+{
+public:
+	~inv_elts() {};
+	inv_elts()
+	{
+		name = NULL;
+		master = NULL;
+		row = 0;
+		//uncertainties.clear();
+	}
+	const char* name;
+	class master* master;
+	size_t row;
+	std::vector<double> uncertainties;
+};
+class isotope
+{
+public:
+	~isotope() {};
+	isotope()
+	{
+		isotope_number = 0;
+		elt_name = NULL;
+		isotope_name = NULL;
+		total = 0;
+		ratio = 0;
+		ratio_uncertainty = 0;
+		x_ratio_uncertainty = 0;
+		master = NULL;
+		primary = NULL;
+		coef = 0;					/* coefficient of element in phase */
+	}
+	LDBLE isotope_number;
+	const char* elt_name;
+	const char* isotope_name;
+	LDBLE total;
+	LDBLE ratio;
+	LDBLE ratio_uncertainty;
+	LDBLE x_ratio_uncertainty;
+	class master* master;
+	class master* primary;
+	LDBLE coef;
+};
+class inv_isotope
+{
+public:
+	~inv_isotope() {};
+	inv_isotope()
+	{
+		isotope_name = NULL;
+		isotope_number = 0;
+		elt_name = NULL;
+		//uncertainties.clear();
+	}
+	const char* isotope_name;
+	LDBLE isotope_number;
+	const char* elt_name;
+	std::vector<double> uncertainties;
+};
+class inv_phases
+{
+public:
+	~inv_phases() {};
+	inv_phases()
+	{
+		name = NULL;
+		phase = NULL;
+		column = 0;
+		constraint = EITHER;
+		force = FALSE;
+		//isotopes.clear();
+	}
+	const char* name;
+	class phase* phase;
+	int column;
+	int constraint;
+	int force;
+	std::vector<class isotope> isotopes;
+};
 class inverse
 {
 public:
@@ -386,58 +466,6 @@ public:
 	const char* netpath;
 	const char* pat;
 };
-class inv_elts
-{
-public:
-	~inv_elts() {};
-	inv_elts()
-	{
-		name = NULL;
-		master = NULL;
-		row = 0;
-		//uncertainties.clear();
-	}
-	const char* name;
-	class master* master;
-	size_t row;
-	std::vector<double> uncertainties;
-};
-class inv_isotope
-{
-public:
-	~inv_isotope() {};
-	inv_isotope()
-	{
-		isotope_name = NULL;
-		isotope_number = 0;
-		elt_name = NULL;
-		//uncertainties.clear();
-	}
-	const char* isotope_name;
-	LDBLE isotope_number;
-	const char* elt_name;
-	std::vector<double> uncertainties;
-};
-class inv_phases
-{
-public:
-	~inv_phases() {};
-	inv_phases()
-	{
-		name = NULL;
-		phase = NULL;
-		column = 0;
-		constraint = EITHER;
-		force = FALSE;
-		//isotopes.clear();
-	}
-	const char* name;
-	class phase* phase;
-	int column;
-	int constraint;
-	int force;
-	std::vector<class isotope> isotopes;
-};
 /*----------------------------------------------------------------------
  *   Jacobian and Mass balance lists
  *---------------------------------------------------------------------- */
@@ -538,34 +566,6 @@ public:
 	LDBLE* target;
 	LDBLE coef;
 };
-class isotope
-{
-public:
-	~isotope() {};
-	isotope()
-	{
-		isotope_number = 0;
-		elt_name = NULL;
-		isotope_name = NULL;
-		total = 0;
-		ratio = 0;
-		ratio_uncertainty = 0;
-		x_ratio_uncertainty = 0;
-		master = NULL;
-		primary = NULL;
-		coef = 0;					/* coefficient of element in phase */
-	}
-	LDBLE isotope_number;
-	const char* elt_name;
-	const char* isotope_name;
-	LDBLE total;
-	LDBLE ratio;
-	LDBLE ratio_uncertainty;
-	LDBLE x_ratio_uncertainty;
-	class master* master;
-	class master* primary;
-	LDBLE coef;
-};
 class iso
 {
 public:
@@ -1107,20 +1107,6 @@ public:
 /*----------------------------------------------------------------------
  *   Reaction work space
  *---------------------------------------------------------------------- */
-class reaction_temp
-{
-public:
-	~reaction_temp() {};
-	reaction_temp()
-	{
-		for (size_t i = 0; i < MAX_LOG_K_INDICES; i++) logk[i] = 0;
-		for (size_t i = 0; i < 3; i++) dz[i] = 0;
-		//token.clear();
-	}
-	LDBLE logk[MAX_LOG_K_INDICES];
-	LDBLE dz[3];
-	std::vector<class rxn_token_temp> token;
-};
 class rxn_token_temp
 {
 public:
@@ -1139,6 +1125,20 @@ public:
 	class unknown* unknown;
 	LDBLE coef;
 };
+class reaction_temp
+{
+public:
+	~reaction_temp() {};
+	reaction_temp()
+	{
+		for (size_t i = 0; i < MAX_LOG_K_INDICES; i++) logk[i] = 0;
+		for (size_t i = 0; i < 3; i++) dz[i] = 0;
+		//token.clear();
+	}
+	LDBLE logk[MAX_LOG_K_INDICES];
+	LDBLE dz[3];
+	std::vector<class rxn_token_temp> token;
+};
 class unknown_list
 {
 public:

From 7ad5a592a7d549d81d583c39dd7f306c26693278 Mon Sep 17 00:00:00 2001
From: "Charlton, Scott R" <charlton@usgs.gov>
Date: Thu, 15 Aug 2024 10:12:44 -0600
Subject: [PATCH 194/384] 50 apple clang 15 with c++11 or higher reports
 warnings wwritable strings in pbasiccpp (#57)

Change char* -> const char* for callbacks
---
 IPhreeqc.cpp             | 2 +-
 IPhreeqc.h               | 2 +-
 IPhreeqc.hpp             | 2 +-
 IPhreeqcLib.cpp          | 2 +-
 IPhreeqc_interface_F.cpp | 2 +-
 IPhreeqc_interface_F.h   | 2 +-
 fimpl.h                  | 2 +-
 fwrap.cpp                | 2 +-
 fwrap.h                  | 2 +-
 phreeqcpp/Phreeqc.h      | 6 +++---
 phreeqcpp/basicsubs.cpp  | 6 +++---
 11 files changed, 15 insertions(+), 15 deletions(-)

diff --git a/IPhreeqc.cpp b/IPhreeqc.cpp
index c71c42ac..20b967b4 100644
--- a/IPhreeqc.cpp
+++ b/IPhreeqc.cpp
@@ -931,7 +931,7 @@ void IPhreeqc::SetBasicCallback(double (*fcn)(double x1, double x2, const char *
 	this->PhreeqcPtr->register_basic_callback(fcn, cookie1);
 }
 #ifdef IPHREEQC_NO_FORTRAN_MODULE
-void IPhreeqc::SetBasicFortranCallback(double (*fcn)(double *x1, double *x2, char *str, size_t l))
+void IPhreeqc::SetBasicFortranCallback(double (*fcn)(double *x1, double *x2, const char *str, size_t l))
 {
 	this->PhreeqcPtr->register_fortran_basic_callback(fcn);
 }
diff --git a/IPhreeqc.h b/IPhreeqc.h
index 62d99029..6be24c24 100644
--- a/IPhreeqc.h
+++ b/IPhreeqc.h
@@ -1711,7 +1711,7 @@ Headings
  *  @include ic
  */
 #ifdef IPHREEQC_NO_FORTRAN_MODULE
-	IPQ_DLL_EXPORT IPQ_RESULT  SetBasicFortranCallback(int id, double (*fcn)(double *x1, double *x2, char *str, size_t l));
+	IPQ_DLL_EXPORT IPQ_RESULT  SetBasicFortranCallback(int id, double (*fcn)(double *x1, double *x2, const char *str, size_t l));
 #else
 	IPQ_DLL_EXPORT IPQ_RESULT  SetBasicFortranCallback(int id, double (*fcn)(double *x1, double *x2, const char *str, int l));
 #endif
diff --git a/IPhreeqc.hpp b/IPhreeqc.hpp
index c79957b5..036b14ca 100644
--- a/IPhreeqc.hpp
+++ b/IPhreeqc.hpp
@@ -718,7 +718,7 @@ public:
 	 *  @see                    SetBasicCallback
 	 */
 #ifdef IPHREEQC_NO_FORTRAN_MODULE
-	void                     SetBasicFortranCallback(double (*fcn)(double *x1, double *x2, char *str, size_t l));
+	void                     SetBasicFortranCallback(double (*fcn)(double *x1, double *x2, const char *str, size_t l));
 #else
 	void                     SetBasicFortranCallback(double (*fcn)(double *x1, double *x2, const char *str, int l));
 #endif
diff --git a/IPhreeqcLib.cpp b/IPhreeqcLib.cpp
index b57755ab..d0a3f0ba 100644
--- a/IPhreeqcLib.cpp
+++ b/IPhreeqcLib.cpp
@@ -802,7 +802,7 @@ SetBasicCallback(int id, double (*fcn)(double x1, double x2, const char *str, vo
 #if !defined(R_SO)
 #ifdef IPHREEQC_NO_FORTRAN_MODULE
 IPQ_RESULT
-SetBasicFortranCallback(int id, double (*fcn)(double *x1, double *x2, char *str, size_t l))
+SetBasicFortranCallback(int id, double (*fcn)(double *x1, double *x2, const char *str, size_t l))
 {
 	IPhreeqc* IPhreeqcPtr = IPhreeqcLib::GetInstance(id);
 	if (IPhreeqcPtr)
diff --git a/IPhreeqc_interface_F.cpp b/IPhreeqc_interface_F.cpp
index e25590fb..4063d748 100644
--- a/IPhreeqc_interface_F.cpp
+++ b/IPhreeqc_interface_F.cpp
@@ -414,7 +414,7 @@ RunStringF(int *id, char* input)
 }
 #ifdef IPHREEQC_NO_FORTRAN_MODULE
 IPQ_RESULT
-SetBasicFortranCallbackF(int *id, double (*fcn)(double *x1, double *x2, char *str, size_t l))
+SetBasicFortranCallbackF(int *id, double (*fcn)(double *x1, double *x2, const char *str, size_t l))
 {
 	return ::SetBasicFortranCallback(*id, fcn);
 }
diff --git a/IPhreeqc_interface_F.h b/IPhreeqc_interface_F.h
index d3fe29ec..3e77604f 100644
--- a/IPhreeqc_interface_F.h
+++ b/IPhreeqc_interface_F.h
@@ -133,7 +133,7 @@ extern "C" {
   IPQ_DLL_EXPORT int        RunFileF(int *id, char* filename);
   IPQ_DLL_EXPORT int        RunStringF(int *id, char* input);
 #ifdef IPHREEQC_NO_FORTRAN_MODULE
-  IPQ_DLL_EXPORT IPQ_RESULT SetBasicFortranCallbackF(int *id, double (*fcn)(double *x1, double *x2, char *str, size_t l));
+  IPQ_DLL_EXPORT IPQ_RESULT SetBasicFortranCallbackF(int *id, double (*fcn)(double *x1, double *x2, const char *str, size_t l));
 #else
   IPQ_DLL_EXPORT IPQ_RESULT SetBasicFortranCallbackF(int *id, double (*fcn)(double *x1, double *x2, const char *str, int l));
 #endif
diff --git a/fimpl.h b/fimpl.h
index de9eb214..eddf5a45 100644
--- a/fimpl.h
+++ b/fimpl.h
@@ -208,7 +208,7 @@ IPQ_DLL_EXPORT int  IPQ_DECL IPQ_CASE_UND(runstring, RUNSTRING, runstring_, RUNS
 {
 	return RunStringF(id, input, len);
 }
-IPQ_DLL_EXPORT int  IPQ_DECL IPQ_CASE_UND(setbasicfortrancallback, SETBASICFORTRANCALLBACK, setbasicfortrancallback_, SETBASICFORTRANCALLBACK_)(int *id, double (*fcn)(double *x1, double *x2, char *str, size_t l))
+IPQ_DLL_EXPORT int  IPQ_DECL IPQ_CASE_UND(setbasicfortrancallback, SETBASICFORTRANCALLBACK, setbasicfortrancallback_, SETBASICFORTRANCALLBACK_)(int *id, double (*fcn)(double *x1, double *x2, const char *str, size_t l))
 {
 	return SetBasicFortranCallbackF(id, fcn);
 }
diff --git a/fwrap.cpp b/fwrap.cpp
index bdec8e5a..6903c4f8 100644
--- a/fwrap.cpp
+++ b/fwrap.cpp
@@ -482,7 +482,7 @@ RunStringF(int *id, char* input, size_t input_length)
 }
 
 IPQ_RESULT
-SetBasicFortranCallbackF(int *id, double (*fcn)(double *x1, double *x2, char *str, size_t l))
+SetBasicFortranCallbackF(int *id, double (*fcn)(double *x1, double *x2, const char *str, size_t l))
 {
 	return ::SetBasicFortranCallback(*id, fcn);
 }
diff --git a/fwrap.h b/fwrap.h
index c95758d0..b4449f30 100644
--- a/fwrap.h
+++ b/fwrap.h
@@ -135,7 +135,7 @@ extern "C" {
   int        RunAccumulatedF(int *id);
   int        RunFileF(int *id, char* filename, size_t filename_length);
   int        RunStringF(int *id, char* input, size_t input_length);
-  IPQ_RESULT SetBasicFortranCallbackF(int *id, double (*fcn)(double *x1, double *x2, char *str, size_t l));
+  IPQ_RESULT SetBasicFortranCallbackF(int *id, double (*fcn)(double *x1, double *x2, const char *str, size_t l));
   IPQ_RESULT SetCurrentSelectedOutputUserNumberF(int *id, int *n);
   IPQ_RESULT SetDumpFileNameF(int *id, char* fname, size_t fname_length);
   IPQ_RESULT SetDumpFileOnF(int *id, int* dump_on);
diff --git a/phreeqcpp/Phreeqc.h b/phreeqcpp/Phreeqc.h
index 5607f2bc..ddff8262 100644
--- a/phreeqcpp/Phreeqc.h
+++ b/phreeqcpp/Phreeqc.h
@@ -93,13 +93,13 @@ public:
 	int basic_run(char* commands, void* lnbase, void* vbase, void* lpbase);
 	void basic_free(void);
 #ifdef IPHREEQC_NO_FORTRAN_MODULE
-	double basic_callback(double x1, double x2, char* str);
+	double basic_callback(double x1, double x2, const char* str);
 #else
 	double basic_callback(double x1, double x2, const char* str);
 #endif
 	void register_basic_callback(double (*fcn)(double x1, double x2, const char* str, void* cookie), void* cookie1);
 #ifdef IPHREEQC_NO_FORTRAN_MODULE
-	void register_fortran_basic_callback(double (*fcn)(double* x1, double* x2, char* str, size_t l));
+	void register_fortran_basic_callback(double (*fcn)(double* x1, double* x2, const char* str, size_t l));
 #else
 	void register_fortran_basic_callback(double (*fcn)(double* x1, double* x2, const char* str, int l));
 #endif
@@ -1661,7 +1661,7 @@ protected:
 	double (*basic_callback_ptr) (double x1, double x2, const char* str, void* cookie);
 	void* basic_callback_cookie;
 #ifdef IPHREEQC_NO_FORTRAN_MODULE
-	double (*basic_fortran_callback_ptr) (double* x1, double* x2, char* str, size_t l);
+	double (*basic_fortran_callback_ptr) (double* x1, double* x2, const char* str, size_t l);
 #else
 	double (*basic_fortran_callback_ptr) (double* x1, double* x2, const char* str, int l);
 #endif
diff --git a/phreeqcpp/basicsubs.cpp b/phreeqcpp/basicsubs.cpp
index d49141da..c92e8c30 100644
--- a/phreeqcpp/basicsubs.cpp
+++ b/phreeqcpp/basicsubs.cpp
@@ -4242,7 +4242,7 @@ basic_callback(double x1, double x2, const char * str)
 
 #ifdef IPHREEQC_NO_FORTRAN_MODULE
 double Phreeqc::
-basic_callback(double x1, double x2, char * str)
+basic_callback(double x1, double x2, const char * str)
 #else
 double Phreeqc::
 basic_callback(double x1, double x2, const char * str)
@@ -4253,7 +4253,7 @@ basic_callback(double x1, double x2, const char * str)
 
 	if (basic_callback_ptr != NULL)
 	{
-		return (*basic_callback_ptr) (x1, x2, (const char *) str, basic_callback_cookie);
+		return (*basic_callback_ptr) (x1, x2, str, basic_callback_cookie);
 	}
 	if (basic_fortran_callback_ptr != NULL)
 	{
@@ -4274,7 +4274,7 @@ Phreeqc::register_basic_callback(double (*fcn)(double x1, double x2, const char
 }
 #ifdef IPHREEQC_NO_FORTRAN_MODULE
 void 
-Phreeqc::register_fortran_basic_callback(double ( *fcn)(double *x1, double *x2, char *str, size_t l))
+Phreeqc::register_fortran_basic_callback(double ( *fcn)(double *x1, double *x2, const char *str, size_t l))
 {
 	this->basic_fortran_callback_ptr = fcn;
 }

From 1e41b0ca7aeadbf5c985c5038b811fd5b0186c1e Mon Sep 17 00:00:00 2001
From: "Charlton, Scott R." <charlton@usgs.gov>
Date: Thu, 15 Aug 2024 10:12:44 -0600
Subject: [PATCH 195/384] 50 apple clang 15 with c++11 or higher reports
 warnings wwritable strings in pbasiccpp (#57)

Change char* -> const char* for callbacks
---
 IPhreeqc.cpp             | 2 +-
 IPhreeqc.h               | 2 +-
 IPhreeqc.hpp             | 2 +-
 IPhreeqcLib.cpp          | 2 +-
 IPhreeqc_interface_F.cpp | 2 +-
 IPhreeqc_interface_F.h   | 2 +-
 fimpl.h                  | 2 +-
 fwrap.cpp                | 2 +-
 fwrap.h                  | 2 +-
 phreeqcpp/Phreeqc.h      | 6 +++---
 phreeqcpp/basicsubs.cpp  | 6 +++---
 11 files changed, 15 insertions(+), 15 deletions(-)

diff --git a/IPhreeqc.cpp b/IPhreeqc.cpp
index c71c42ac..20b967b4 100644
--- a/IPhreeqc.cpp
+++ b/IPhreeqc.cpp
@@ -931,7 +931,7 @@ void IPhreeqc::SetBasicCallback(double (*fcn)(double x1, double x2, const char *
 	this->PhreeqcPtr->register_basic_callback(fcn, cookie1);
 }
 #ifdef IPHREEQC_NO_FORTRAN_MODULE
-void IPhreeqc::SetBasicFortranCallback(double (*fcn)(double *x1, double *x2, char *str, size_t l))
+void IPhreeqc::SetBasicFortranCallback(double (*fcn)(double *x1, double *x2, const char *str, size_t l))
 {
 	this->PhreeqcPtr->register_fortran_basic_callback(fcn);
 }
diff --git a/IPhreeqc.h b/IPhreeqc.h
index 62d99029..6be24c24 100644
--- a/IPhreeqc.h
+++ b/IPhreeqc.h
@@ -1711,7 +1711,7 @@ Headings
  *  @include ic
  */
 #ifdef IPHREEQC_NO_FORTRAN_MODULE
-	IPQ_DLL_EXPORT IPQ_RESULT  SetBasicFortranCallback(int id, double (*fcn)(double *x1, double *x2, char *str, size_t l));
+	IPQ_DLL_EXPORT IPQ_RESULT  SetBasicFortranCallback(int id, double (*fcn)(double *x1, double *x2, const char *str, size_t l));
 #else
 	IPQ_DLL_EXPORT IPQ_RESULT  SetBasicFortranCallback(int id, double (*fcn)(double *x1, double *x2, const char *str, int l));
 #endif
diff --git a/IPhreeqc.hpp b/IPhreeqc.hpp
index c79957b5..036b14ca 100644
--- a/IPhreeqc.hpp
+++ b/IPhreeqc.hpp
@@ -718,7 +718,7 @@ public:
 	 *  @see                    SetBasicCallback
 	 */
 #ifdef IPHREEQC_NO_FORTRAN_MODULE
-	void                     SetBasicFortranCallback(double (*fcn)(double *x1, double *x2, char *str, size_t l));
+	void                     SetBasicFortranCallback(double (*fcn)(double *x1, double *x2, const char *str, size_t l));
 #else
 	void                     SetBasicFortranCallback(double (*fcn)(double *x1, double *x2, const char *str, int l));
 #endif
diff --git a/IPhreeqcLib.cpp b/IPhreeqcLib.cpp
index b57755ab..d0a3f0ba 100644
--- a/IPhreeqcLib.cpp
+++ b/IPhreeqcLib.cpp
@@ -802,7 +802,7 @@ SetBasicCallback(int id, double (*fcn)(double x1, double x2, const char *str, vo
 #if !defined(R_SO)
 #ifdef IPHREEQC_NO_FORTRAN_MODULE
 IPQ_RESULT
-SetBasicFortranCallback(int id, double (*fcn)(double *x1, double *x2, char *str, size_t l))
+SetBasicFortranCallback(int id, double (*fcn)(double *x1, double *x2, const char *str, size_t l))
 {
 	IPhreeqc* IPhreeqcPtr = IPhreeqcLib::GetInstance(id);
 	if (IPhreeqcPtr)
diff --git a/IPhreeqc_interface_F.cpp b/IPhreeqc_interface_F.cpp
index e25590fb..4063d748 100644
--- a/IPhreeqc_interface_F.cpp
+++ b/IPhreeqc_interface_F.cpp
@@ -414,7 +414,7 @@ RunStringF(int *id, char* input)
 }
 #ifdef IPHREEQC_NO_FORTRAN_MODULE
 IPQ_RESULT
-SetBasicFortranCallbackF(int *id, double (*fcn)(double *x1, double *x2, char *str, size_t l))
+SetBasicFortranCallbackF(int *id, double (*fcn)(double *x1, double *x2, const char *str, size_t l))
 {
 	return ::SetBasicFortranCallback(*id, fcn);
 }
diff --git a/IPhreeqc_interface_F.h b/IPhreeqc_interface_F.h
index d3fe29ec..3e77604f 100644
--- a/IPhreeqc_interface_F.h
+++ b/IPhreeqc_interface_F.h
@@ -133,7 +133,7 @@ extern "C" {
   IPQ_DLL_EXPORT int        RunFileF(int *id, char* filename);
   IPQ_DLL_EXPORT int        RunStringF(int *id, char* input);
 #ifdef IPHREEQC_NO_FORTRAN_MODULE
-  IPQ_DLL_EXPORT IPQ_RESULT SetBasicFortranCallbackF(int *id, double (*fcn)(double *x1, double *x2, char *str, size_t l));
+  IPQ_DLL_EXPORT IPQ_RESULT SetBasicFortranCallbackF(int *id, double (*fcn)(double *x1, double *x2, const char *str, size_t l));
 #else
   IPQ_DLL_EXPORT IPQ_RESULT SetBasicFortranCallbackF(int *id, double (*fcn)(double *x1, double *x2, const char *str, int l));
 #endif
diff --git a/fimpl.h b/fimpl.h
index de9eb214..eddf5a45 100644
--- a/fimpl.h
+++ b/fimpl.h
@@ -208,7 +208,7 @@ IPQ_DLL_EXPORT int  IPQ_DECL IPQ_CASE_UND(runstring, RUNSTRING, runstring_, RUNS
 {
 	return RunStringF(id, input, len);
 }
-IPQ_DLL_EXPORT int  IPQ_DECL IPQ_CASE_UND(setbasicfortrancallback, SETBASICFORTRANCALLBACK, setbasicfortrancallback_, SETBASICFORTRANCALLBACK_)(int *id, double (*fcn)(double *x1, double *x2, char *str, size_t l))
+IPQ_DLL_EXPORT int  IPQ_DECL IPQ_CASE_UND(setbasicfortrancallback, SETBASICFORTRANCALLBACK, setbasicfortrancallback_, SETBASICFORTRANCALLBACK_)(int *id, double (*fcn)(double *x1, double *x2, const char *str, size_t l))
 {
 	return SetBasicFortranCallbackF(id, fcn);
 }
diff --git a/fwrap.cpp b/fwrap.cpp
index bdec8e5a..6903c4f8 100644
--- a/fwrap.cpp
+++ b/fwrap.cpp
@@ -482,7 +482,7 @@ RunStringF(int *id, char* input, size_t input_length)
 }
 
 IPQ_RESULT
-SetBasicFortranCallbackF(int *id, double (*fcn)(double *x1, double *x2, char *str, size_t l))
+SetBasicFortranCallbackF(int *id, double (*fcn)(double *x1, double *x2, const char *str, size_t l))
 {
 	return ::SetBasicFortranCallback(*id, fcn);
 }
diff --git a/fwrap.h b/fwrap.h
index c95758d0..b4449f30 100644
--- a/fwrap.h
+++ b/fwrap.h
@@ -135,7 +135,7 @@ extern "C" {
   int        RunAccumulatedF(int *id);
   int        RunFileF(int *id, char* filename, size_t filename_length);
   int        RunStringF(int *id, char* input, size_t input_length);
-  IPQ_RESULT SetBasicFortranCallbackF(int *id, double (*fcn)(double *x1, double *x2, char *str, size_t l));
+  IPQ_RESULT SetBasicFortranCallbackF(int *id, double (*fcn)(double *x1, double *x2, const char *str, size_t l));
   IPQ_RESULT SetCurrentSelectedOutputUserNumberF(int *id, int *n);
   IPQ_RESULT SetDumpFileNameF(int *id, char* fname, size_t fname_length);
   IPQ_RESULT SetDumpFileOnF(int *id, int* dump_on);
diff --git a/phreeqcpp/Phreeqc.h b/phreeqcpp/Phreeqc.h
index 5607f2bc..ddff8262 100644
--- a/phreeqcpp/Phreeqc.h
+++ b/phreeqcpp/Phreeqc.h
@@ -93,13 +93,13 @@ public:
 	int basic_run(char* commands, void* lnbase, void* vbase, void* lpbase);
 	void basic_free(void);
 #ifdef IPHREEQC_NO_FORTRAN_MODULE
-	double basic_callback(double x1, double x2, char* str);
+	double basic_callback(double x1, double x2, const char* str);
 #else
 	double basic_callback(double x1, double x2, const char* str);
 #endif
 	void register_basic_callback(double (*fcn)(double x1, double x2, const char* str, void* cookie), void* cookie1);
 #ifdef IPHREEQC_NO_FORTRAN_MODULE
-	void register_fortran_basic_callback(double (*fcn)(double* x1, double* x2, char* str, size_t l));
+	void register_fortran_basic_callback(double (*fcn)(double* x1, double* x2, const char* str, size_t l));
 #else
 	void register_fortran_basic_callback(double (*fcn)(double* x1, double* x2, const char* str, int l));
 #endif
@@ -1661,7 +1661,7 @@ protected:
 	double (*basic_callback_ptr) (double x1, double x2, const char* str, void* cookie);
 	void* basic_callback_cookie;
 #ifdef IPHREEQC_NO_FORTRAN_MODULE
-	double (*basic_fortran_callback_ptr) (double* x1, double* x2, char* str, size_t l);
+	double (*basic_fortran_callback_ptr) (double* x1, double* x2, const char* str, size_t l);
 #else
 	double (*basic_fortran_callback_ptr) (double* x1, double* x2, const char* str, int l);
 #endif
diff --git a/phreeqcpp/basicsubs.cpp b/phreeqcpp/basicsubs.cpp
index d49141da..c92e8c30 100644
--- a/phreeqcpp/basicsubs.cpp
+++ b/phreeqcpp/basicsubs.cpp
@@ -4242,7 +4242,7 @@ basic_callback(double x1, double x2, const char * str)
 
 #ifdef IPHREEQC_NO_FORTRAN_MODULE
 double Phreeqc::
-basic_callback(double x1, double x2, char * str)
+basic_callback(double x1, double x2, const char * str)
 #else
 double Phreeqc::
 basic_callback(double x1, double x2, const char * str)
@@ -4253,7 +4253,7 @@ basic_callback(double x1, double x2, const char * str)
 
 	if (basic_callback_ptr != NULL)
 	{
-		return (*basic_callback_ptr) (x1, x2, (const char *) str, basic_callback_cookie);
+		return (*basic_callback_ptr) (x1, x2, str, basic_callback_cookie);
 	}
 	if (basic_fortran_callback_ptr != NULL)
 	{
@@ -4274,7 +4274,7 @@ Phreeqc::register_basic_callback(double (*fcn)(double x1, double x2, const char
 }
 #ifdef IPHREEQC_NO_FORTRAN_MODULE
 void 
-Phreeqc::register_fortran_basic_callback(double ( *fcn)(double *x1, double *x2, char *str, size_t l))
+Phreeqc::register_fortran_basic_callback(double ( *fcn)(double *x1, double *x2, const char *str, size_t l))
 {
 	this->basic_fortran_callback_ptr = fcn;
 }

From c1c1f286b61ca73ae3204c7fa4831bb2e3066070 Mon Sep 17 00:00:00 2001
From: Darth Vader <darth@empire.com>
Date: Thu, 15 Aug 2024 17:08:49 +0000
Subject: [PATCH 196/384] Squashed 'phreeqcpp/' changes from b6a23a2..faf8144

faf8144 50 apple clang 15 with c++11 or higher reports warnings wwritable strings in pbasiccpp (#57)

git-subtree-dir: phreeqcpp
git-subtree-split: faf81447ee82e86ce3b2cb9d71fd81316cccfd9f
---
 Phreeqc.h     | 6 +++---
 basicsubs.cpp | 6 +++---
 2 files changed, 6 insertions(+), 6 deletions(-)

diff --git a/Phreeqc.h b/Phreeqc.h
index 5607f2bc..ddff8262 100644
--- a/Phreeqc.h
+++ b/Phreeqc.h
@@ -93,13 +93,13 @@ public:
 	int basic_run(char* commands, void* lnbase, void* vbase, void* lpbase);
 	void basic_free(void);
 #ifdef IPHREEQC_NO_FORTRAN_MODULE
-	double basic_callback(double x1, double x2, char* str);
+	double basic_callback(double x1, double x2, const char* str);
 #else
 	double basic_callback(double x1, double x2, const char* str);
 #endif
 	void register_basic_callback(double (*fcn)(double x1, double x2, const char* str, void* cookie), void* cookie1);
 #ifdef IPHREEQC_NO_FORTRAN_MODULE
-	void register_fortran_basic_callback(double (*fcn)(double* x1, double* x2, char* str, size_t l));
+	void register_fortran_basic_callback(double (*fcn)(double* x1, double* x2, const char* str, size_t l));
 #else
 	void register_fortran_basic_callback(double (*fcn)(double* x1, double* x2, const char* str, int l));
 #endif
@@ -1661,7 +1661,7 @@ protected:
 	double (*basic_callback_ptr) (double x1, double x2, const char* str, void* cookie);
 	void* basic_callback_cookie;
 #ifdef IPHREEQC_NO_FORTRAN_MODULE
-	double (*basic_fortran_callback_ptr) (double* x1, double* x2, char* str, size_t l);
+	double (*basic_fortran_callback_ptr) (double* x1, double* x2, const char* str, size_t l);
 #else
 	double (*basic_fortran_callback_ptr) (double* x1, double* x2, const char* str, int l);
 #endif
diff --git a/basicsubs.cpp b/basicsubs.cpp
index d49141da..c92e8c30 100644
--- a/basicsubs.cpp
+++ b/basicsubs.cpp
@@ -4242,7 +4242,7 @@ basic_callback(double x1, double x2, const char * str)
 
 #ifdef IPHREEQC_NO_FORTRAN_MODULE
 double Phreeqc::
-basic_callback(double x1, double x2, char * str)
+basic_callback(double x1, double x2, const char * str)
 #else
 double Phreeqc::
 basic_callback(double x1, double x2, const char * str)
@@ -4253,7 +4253,7 @@ basic_callback(double x1, double x2, const char * str)
 
 	if (basic_callback_ptr != NULL)
 	{
-		return (*basic_callback_ptr) (x1, x2, (const char *) str, basic_callback_cookie);
+		return (*basic_callback_ptr) (x1, x2, str, basic_callback_cookie);
 	}
 	if (basic_fortran_callback_ptr != NULL)
 	{
@@ -4274,7 +4274,7 @@ Phreeqc::register_basic_callback(double (*fcn)(double x1, double x2, const char
 }
 #ifdef IPHREEQC_NO_FORTRAN_MODULE
 void 
-Phreeqc::register_fortran_basic_callback(double ( *fcn)(double *x1, double *x2, char *str, size_t l))
+Phreeqc::register_fortran_basic_callback(double ( *fcn)(double *x1, double *x2, const char *str, size_t l))
 {
 	this->basic_fortran_callback_ptr = fcn;
 }

From af8d7af7fb6d37dfdbc4d825350f183f0073d14c Mon Sep 17 00:00:00 2001
From: "Charlton, Scott R" <charlton@usgs.gov>
Date: Fri, 16 Aug 2024 17:00:21 -0600
Subject: [PATCH 197/384] Closes
 https://github.com/usgs-coupled/iphreeqccom/issues/6

---
 python/parallel_advect.py | 38 ++++++++++++++++----------------------
 1 file changed, 16 insertions(+), 22 deletions(-)

diff --git a/python/parallel_advect.py b/python/parallel_advect.py
index f02b7096..a1229d8b 100644
--- a/python/parallel_advect.py
+++ b/python/parallel_advect.py
@@ -45,7 +45,7 @@ class CoupledModel(object):
                                             processes)
         self.reaction_model.make_initial_state()
         init_conc = dict([(name, [value] * ncells) for name, value in
-                          self.reaction_model.init_conc.items()])
+                          list(self.reaction_model.init_conc.items())])
         self.advection_model = AdvectionModel(init_conc,
                                               self.reaction_model.inflow_conc)
         self.component_names = self.reaction_model.component_names
@@ -56,7 +56,7 @@ class CoupledModel(object):
     def run(self):
         """Go over all time steps (shifts).
         """
-        for shift in xrange(self.nshifts):
+        for shift in range(self.nshifts):
             self.advection_model.advect()
             self.advection_model.save_results(self.results)
             self.reaction_model.modify(self.advection_model.conc)
@@ -155,7 +155,7 @@ class ReactionModel(object):
                                                 self.initial_conditions)
             self.calculators = [root_calculator]
             self.cell_ranges = [(0, root_ncells)]
-            for process in xrange(self.processes - 1):
+            for process in range(self.processes - 1):
                 self.calculators.append(PhreeqcCalculatorProxy(slave_ncells,
                                                     self.initial_conditions))
                 self.cell_ranges.append((current_cell,
@@ -193,7 +193,7 @@ class ReactionModel(object):
             self.conc[name] = []
         for cell_range, calculator in zip(self.cell_ranges, self.calculators):
             current_conc = dict([(name, value[cell_range[0]:cell_range[1]]) for
-                                  name, value in new_conc.items()])
+                                  name, value in list(new_conc.items())])
             calculator.modify(current_conc)
         for calculator in self.calculators:
             conc = calculator.get_modified()
@@ -251,7 +251,7 @@ class PhreeqcCalculator(object):
         code += self.make_selected_output(self.components)
         self.phreeqc.RunString(code)
         self.conc = self.get_selected_output()
-        all_names = self.conc.keys()
+        all_names = list(self.conc.keys())
         self.component_names = [name for name in all_names if name not in
                                 ('cb', 'H', 'O')]
         code = ''
@@ -270,7 +270,7 @@ class PhreeqcCalculator(object):
         end = self.ncells + 1
         conc.update(new_conc)
         modify = []
-        for index, cell in enumerate(xrange(1, end)):
+        for index, cell in enumerate(range(1, end)):
             modify.append("SOLUTION_MODIFY %d" % cell)
             modify.append("\t-cb      %e" % conc['cb'][index])
             modify.append("\t-total_h %s" % conc['H'][index])
@@ -375,7 +375,7 @@ class PhreeqcCalculatorProxy(object):
 def process_worker(ncells, initial_conditions, in_queue, out_queue):
     """This runs in another process.
     """
-    print 'Started process with ID', os.getpid()
+    print('Started process with ID', os.getpid())
     calculator = PhreeqcCalculator(ncells, initial_conditions)
     out_queue.put((calculator.inflow_conc, calculator.init_conc,
                   calculator.component_names))
@@ -393,7 +393,7 @@ def plot(ncells, outflow, specie_names):
     """
     colors = {'Ca': 'r', 'Cl': 'b', 'K': 'g', 'N': 'y', 'Na': 'm'}
     x = [i / float(ncells) for i in
-         xrange(1, len(outflow[specie_names[0]]) + 1)]
+         range(1, len(outflow[specie_names[0]]) + 1)]
     args = []
     for name in specie_names:
         args.extend([x, outflow[name], colors[name]])
@@ -410,15 +410,9 @@ def measure_time(func, *args, **kwargs):
     """Convenience function to measure run times.
     """
     import sys
-    if sys.platform == 'win32':
-        # time.clock is more accurate on Windows
-        timer_func = time.clock
-    else:
-        # but behaves differently on other platforms
-        timer_func = time.time
-    start = timer_func()
+    start = time.perf_counter()
     result = func(*args, **kwargs)
-    return result, time.clock() - start
+    return result, time.perf_counter() - start
 
 if __name__ == '__main__':
 
@@ -460,12 +454,12 @@ if __name__ == '__main__':
             model.run()
             return model, model.results
         (model, outflow), run_time = measure_time(run)
-        print 'Statistics'
-        print '=========='
-        print 'number of cells:    ', ncells
-        print 'number of shifts:   ', nshifts
-        print 'number of processes:', processes
-        print 'run_time:           ', run_time
+        print('Statistics')
+        print('==========')
+        print('number of cells:    ', ncells)
+        print('number of shifts:   ', nshifts)
+        print('number of processes:', processes)
+        print('run_time:           ', run_time)
         plot(ncells, outflow, model.component_names)
 
     main(ncells=400, nshifts=1200, processes=2)

From 7f831e87e59c71484e4c3f7784cec3d35707c845 Mon Sep 17 00:00:00 2001
From: David Parkhurst <dlparkhurst@gmail.com>
Date: Thu, 22 Aug 2024 07:24:30 -0600
Subject: [PATCH 198/384] Updated RELEASE.TXT

---
 RELEASE.TXT | 21 +++++++++++++++++++++
 1 file changed, 21 insertions(+)

diff --git a/RELEASE.TXT b/RELEASE.TXT
index 5e6f1b5a..c7d3b786 100644
--- a/RELEASE.TXT
+++ b/RELEASE.TXT
@@ -1,4 +1,23 @@
 Version @PHREEQC_VER@: @PHREEQC_DATE@
+
+  	-----------------
+	August 20, 2024
+  	-----------------
+	PhreeqcRM (Python): Expanded documentation in BMI Python example notebook for
+	PHREEQC example 11 (ex11-advect.ipynb), courtesy of LimnoTech.
+	
+	-----------------
+	August 14, 2024
+  	-----------------
+	IPhreeqc: Pull request for modifications of class definition order and header file to 
+	accommodate Clang 15 on Mac.
+	
+	-----------------
+	August 8, 2024
+  	-----------------
+	PhreeqcRM (Python): Fixed one docstring. Added code to handle numpy arrays 
+	in yamlphreeqc.
+	
   	-----------------
 	July 11, 2024
   	-----------------
@@ -6,6 +25,8 @@ Version @PHREEQC_VER@: @PHREEQC_DATE@
 	erroneous output was dumped for a user number.  In most cases, the
 	correct output was dumped following the erroneous output, which
 	caused the erroneous output to be ignored.
+	
+Version 3.8.0: July  3, 2024
 
   	-----------------
 	May 18, 2024

From b98a65380bc842c9a1437eb1676d689182cf55f7 Mon Sep 17 00:00:00 2001
From: David Parkhurst <dlparkhurst@gmail.com>
Date: Thu, 22 Aug 2024 09:22:31 -0600
Subject: [PATCH 199/384] Kinec_v3.dat should replace kinec.v2.dat

---
 Kinec_v3.dat | 12159 +++++++++++++++++++++++++++++++++++++++++++++++++
 1 file changed, 12159 insertions(+)
 create mode 100644 Kinec_v3.dat

diff --git a/Kinec_v3.dat b/Kinec_v3.dat
new file mode 100644
index 00000000..d782d182
--- /dev/null
+++ b/Kinec_v3.dat
@@ -0,0 +1,12159 @@
+# KINEC_v3.dat - last edited July 23, 2024 by MA and EHO.
+#
+# This database contains the parameters for calculating mineral dissolution rates for primary and secondary silicate minerals using the equations and parameters reported by Hermanska et al. (2022, 2023),
+# and dissolution rates for other mineral systems using the equations and parameters reported by Oelkers and addassi (2024*).
+#
+# This database contains thermodynamic properties from the Carbfix.dat (Voigt et al., 2018) and the llnl.dat database. 
+# The thermodynamic data for Gaspite, Variscite were taken from https://thermoddem.brgm.fr/ and Monazite-Ce was extracte from (A.P. Gysi et al. / Geochimica et Cosmochimica Acta 242 (2018))
+#
+# Several solid solutions have been added to the kinetics database to properly address the release of metals from solid solutions.  The solubilities of these solid solutions are based on the ideal mechanical mixing of the endmembers. These solid solutions are indicated by the suffix: _ss
+#
+#-----------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------
+# README for the RATES blocks in the Kinec.v2.dat file
+
+
+# Reference literature for derived kinetic fits can be found in Hermanska et al. (2022, 2003) and Oelkers and addassi (2024*), along with pH and temperature conditions. Note the minerals glauconite and  Struvite are not present in the current database due to lack of thermodynamic data. 
+# Also please note that extrapolation of the database to different conditions or mineral precipitation might lead to incorrect results.  
+
+
+# When loading this database in PHREEQC, simulations can make use of them through using KINETICS blocks. These rates could also be imported to different thermodynamics databases if desired.
+
+# Below is a minimal example for such a KINETICS block, explaining the different parameters specific to KINEC.v2.dat. Other parameters can be specified as explained in the PHREEQC documentation.
+
+#------------------------------------------------
+##Example data block for mineral end-members:
+
+#KINETICS
+#Albite                                 # Name of the mineral
+#    -m0        1e-3                    # Initial moles of mineral
+#    -parms     0 100 0 0               # Four parameters as explained below
+
+##Example data block for selected mineral solid solutions (selected solid solutions listed in Appendix in Hermanska et al. (2022)):
+
+#KINETICS
+#Augite_ss                                  # Name of the mineral
+#    -formula  Mg0.45Fe0.275Ca0.275SiO3  1  # Mineral formula ! must be added to run solid soultions. 
+#    -m0       100                          # Initial moles of mineral
+#    -parms    0 0.0088183 0 2              # Four parameters as explained below
+
+#------------------------------------------------
+#Parameters:
+#Four parameters are necessary when using rates from Kenec.dat:
+# - The first parameter specifies if the specific surface area is entered as m2 per g of rock (0) or m2 per kg of water (1)
+# - The second parameter specifies the specific surface area of the mineral (in m2/g or m2/kgw depending on the choice of the first parameter)
+#  - The third parameters define how the surface area changes during dissolution and has three possible values. This option is only available when the first parameter is 0. If the first parameter is 1, the surface area is always constant.
+#   0: The surface area changes linearly with the moles of the mineral present
+#   1: The surface area changes according to the geometry of dissolving cubes or spheres
+#- The fourth  parameter specifies the dissolution and precipitation option
+#	0: allow dissolution and precipitation
+#	1: allow precipitation only
+#	2: allow dissolution only 
+#-----------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------
+#
+# References for KINEC_v3.dat database description: 
+#Hermanska M., Voigt M. J., Marieni C., Declercq J., and Oelkers E. H. (2022) A comprehensive and internally consistent mineral dissolution rate database: Part I: Primary silicate minerals and glasses. Chemical Geology. 597, 120807. https://doi.org/10.1016/j.chemgeo.2022.120807
+#
+#Hermanska M., Voigt M. J., Marieni C., Declercq J., and Oelkers E. H. (2023) A comprehensive and internally consistent mineral dissolution rate database: Part II: Secondary silicate minerals. Chemical Geology. 636, 121632 https://doi.org/10.1016/j.chemgeo.2023.121632
+#
+# and 
+#
+# Oelkers, E.H., Addassi, M. 2024. A comprehensive and internally consistent mineral dissolution rate database: Part III: Non-silicate minerals including carbonate, sulfide, phosphate, halide, and oxy-hydroxide minerals. (in preperation)
+# *********************************************************************
+#
+# Thermodynamics from carbfix.dat (Voigt et al., 2018).
+# Reference for carbfix.dat database description: Voigt M., Marieni C., Clark D. E., Gislason S. R., and Oelkers E. H. (2018) Evaluation and refinement of thermodynamic databases for mineral carbonation. Energy Procedia 146, 81-91. http://dx.doi.org/10.1016/j.egypro.2018.07.012
+# 
+# Reference for core10.dat database description: Neveu M., Desch S. J., Castillo-Rogez J. C. (2017) Aqueous geochemistry in icy world interiors: Equilibrium fluid, rock, and gas compositions, and fate of antifreezes and radionuclides. Geochimica et Cosmochimica Acta 212, 324-371. http://dx.doi.org/10.1016/j.gca.2017.06.023
+#
+#***********************************************************************
+#
+# Extrapolation algorithms:
+# 64cri/cob: ? (12 aq species, all also with supcrt92)
+# Cp integration = Integration of heat capacity vs. temperature measurements (162 solids, 2 gases)
+# Constant H approx = Constant enthalpy approximation (76 solids)
+# 69hel: http://dx.doi.org/10.2475/ajs.267.7.729 (5 aq species)
+# Marion+12 (NH4Cl, NH4HCO3)
+# supcrt92 = SUPCRT92 (329 aq, solids, gases)
+# N17 ([(6)(CB)(CB)S], NH4-feldspar, NH4-muscovite)
+#
+# References:
+# APP14: http://dx.doi.org/10.1016/j.gca.2013.10.003 (25 molar volumes, see phreeqc.dat)
+# AS01: http://dx.doi.org/10.1016/S0168-6445(00)00062-0 (NO(g))
+# BH86: Barta and Hepler, 1986, Can. J.C. 64, 353. (Al+3, AlOH+2 molar volumes)
+# Catalano13: http://dx.doi.org/10.1002/jgre.20161 (23 saponites + ripidolite)
+# CWM89: http://www.worldcat.org/oclc/18559968 (20 solids, incl. 14 elemental)
+# E68: Ellis, 1968, J. Chem. Soc. A, 1138. (Li+ molar volume)
+# HDN+78: http://www.worldcatlibraries.org/oclc/13594862 (117 solids)
+# Hel+98: http://dx.doi.org/10.1016/S0016-7037(97)00219-6 (Pyridine)
+# Hel+09: http://dx.doi.org/10.1016/j.gca.2008.03.004 (Kerogen C128, C292, C515)
+# HOK+98: http://dx.doi.org/10.1016/S0016-7037(97)00219-6 (C2H6(g), C3H8(g))
+# Hovis04: http://dx.doi.org/10.2138/am-2004-0111 (NH4-muscovite molar volume)
+# HSS95: http://dx.doi.org/10.1016/0016-7037(95)00314-P (55 solutes)
+# Joh90: Johnson, J.W., 1990, Personal calculation, Parameters given provide smooth metastable extrapolation of one-bar steam properties predicted by the Haar et al. (1984) equation of state to temperatures < the saturation temperature (99.632 C):  Earch Sci. Dept, LLNL, Livermore, CA. (H2O(g))
+# Kel60: http://www.worldcat.org/oclc/693388901 (8 gases)
+# M13: McColm I. J. (2013) Dictionary of Ceramic Science and Engineering, p.72. (CaUO4 molar volume)
+# Marion+03: http://dx.doi.org/10.1016/S0016-7037(03)00372-7 (FeOH+)
+# Marion+05: http://dx.doi.org/10.1016/j.gca.2004.06.024 (Arcanite, Gypsum, Niter, Thenardite molar volumes)
+# Marion+08: http://dx.doi.org/10.1016/j.gca.2007.10.012 (FeOH+, FeOH+2, Melanterite molar volume)
+# Marion+09: http://dx.doi.org/10.1016/j.gca.2009.03.013 (Alum-K molar volume)
+# Marion+12: http://dx.doi.org/10.1016/j.icarus.2012.06.016 (NH4Cl, NH4HCO3)
+# MLS+03: http://dx.doi.org/10.2138/am-2003-5-613 (Goethite)
+# MS97: http://dx.doi.org/10.1016/S0016-7037(97)00241-X (HCl, MgSO4)
+# N17: http://dx.doi.org/10.1016/j.gca.2017.06.023 ([(6)(CB)(CB)S], NH4-feldspar, NH4-muscovite)
+# R01: http://dx.doi.org/10.1016/S0016-7037(01)00761-X ([(6)(CB)(CB)S])
+# RHF79: http://pubs.er.usgs.gov/publication/b1452 (40 solids)
+# RH98: http://dx.doi.org/10.1016/S0016-7037(97)00345-1 ([(aro)-O-(aro)], Kerogen C128, C292, C515)
+# SH88: http://dx.doi.org/10.1016/0016-7037(88)90181-0 (42 solutes, 1 solid)
+# SH90: http://dx.doi.org/10.1016/0016-7037(90)90429-O (6 organic solutes)
+# Sho93: http://dx.doi.org/10.1016/0016-7037(93)90542-5 (C2H4(g), CO(g))
+# Sho95: http://dx.doi.org/10.2475/ajs.295.5.496 (4 organic solutes)
+# Sho09: http://dx.doi.org/10.2113/gsecongeo.104.8.1235 (Goethite)
+# SHS89: http://dx.doi.org/10.1016/0016-7037(89)90341-4 (11 solutes)
+# SK93: http://dx.doi.org/10.1016/0016-7037(93)90128-J (44 acetic acid/acetate complexes)
+# SS93: http://dx.doi.org/10.1016/0016-7037(93)90337-V (CH2O)
+# SM93: http://dx.doi.org/10.1006/icar.1993.1185 (CO, CO(NH2)2, HCN solutes)
+# SSB97: http://dx.doi.org/10.1016/S0016-7037(97)00240-8 (UO2OH+, Uraninite)
+# SSH97: http://dx.doi.org/10.1016/S0016-7037(97)00009-4 (30 solutes)
+# SSW+97: https://doi.org/10.1016/S0016-7037(96)00339-0
+# SSW01: http://dx.doi.org/10.1016/S0016-7037(01)00717-7 (CO2, H2S)
+# Ste01: http://dx.doi.org/10.1016/S0009-2541(00)00263-1 (Ti(OH)4)
+# Wat81: “Ammonium Aluminosilicates: The Examination of a Mechanism for the High Temperature Condensation of Ammonia in Circumplanetary Subnebulae” MS Thesis, MIT, 1981. (NH4-feldspar, NH4-muscovite)
+# WEP+82: http://dx.doi.org/10.1063/1.555845 (87 solutes, solids, and gases)
+# WebElements: http://www.webelements.com/periodicity/molar_volume (K, U molar volumes)
+# WebMineral: http://www.webmineral.com (38 solid molar volumes)
+# Wilson+06: http://dx.doi.org/10.1016/j.gca.2005.10.003 (Chamosite, Lizardite)
+#
+# 73bar/kna: Barin, I., and Knacke, O., 1973, Thermochemical properties of inorganic substances:  Springer-Verlag, New York. (Alum-K, MgOHCl, Na2SiO3, Nahcolite)
+# 77bar/kna: Barin, I., Knacke, O., and Kubaschewski, O., 1977, Thermochemical properties of inorganic substances. Supplement:  Springer-Verlag, New York. (Natrosilite, Pseudowollastonite, Rankinite)
+# 87bou/bar: http://dx.doi.org/10.2113/gsecongeo.82.7.1839 (ZnOH+)
+# 88db 3: Database development group iii/3, 1988, Errors in computation of estimated delH298 for montmor-x endmembers of smectite-di solid solution:  LLNL Internal Memo. (Montmor-Ca, K, Mg, Na)
+# 89db 7=89db 6, Database development group, 1989, Zeolite thermodynamic data:  LLNL Internal memo. (Clinoptilolite-K)
+# 76del/hal: http://dx.doi.org/10.1021/cr60301a001 (2 Cr solutes, 9 Cr solids)
+# 92gre/fug: Grenthe, I., Fuger, J., Konings, R.J.M., Lemire, R.J., Muller, A.B., Nguyen-Trung, C., and Wanner, H., 1992, Chemical Thermodynamics, Volume 1: Chemical Thermodynamics of Uranium:  North-Holland, Amsterdam, 1, 714p. (4 U solutes, 21 U solids)
+# 90how/joh: http://dx.doi.org/10.1016/S0144-2449(05)80307-0 (Stilbite)
+# 75kas/bor: Kashkay, C.H.M., Borovskaya,Y.U.B., and Babazade, M.A., 1975, Determination of delG0f298K of synthetic jarosite and its sulfate analogues:  Geochem. Intl., 12, 115-121. (Jarosite)
+# 87kee/rup: Kee, R.J., Rupley, F.M., and Miller, J.A., 1987, The Chemkin thermodynamic database:  SNL Rep. SAND-87-8215, 92p. (Ice)
+# 78lan: http://dx.doi.org/10.1016/0016-7037(78)90001-7 (Bassetite, Ningyoite, Saleeite)
+# 80lan/her: http://dx.doi.org/10.1016/0016-7037(80)90226-4 (ThCl4)
+# 82mar/smi: Martell, A.E., and Smith, R.M., 1982, Critical Stability Constants, Vol. 5: First Supplement:  Plenum, New York, 5, 604p. (MgSO4(aq))
+# 74nau/ryz: Naumov, G.B., Ryzhenko, B.N., and Khodakovsky, I.L., 1974, Handbook of Thermodynamic Data:  U.S.G.S. WRD-74-001, 328p. (CoCl+, CoFe2O4, CoS, CoSO4:H2O, Delafossite, Ni2SiO4)
+# 76mac: http://dx.doi.org/10.1016/0010-938X(76)90066-4 (Mn+3)
+# 95pok/hel: http://dx.doi.org/10.2475/ajs.295.10.1255 (4 solutes, 4 solids)
+# 85rar 2: http://dx.doi.org/10.1021/cr00070a003 (9 europium solids)
+# 87rar 2: Rard, J.A., 1987, Update of the europium data base, October, 1987:  LLNL Internal Memo. (3 europium solids)
+# 87rua/sew: http://dx.doi.org/10.1016/0016-7037(87)90013-5 (HCl)
+# 82sar/bar: Sarkar, A.K., Barnes, M.W., and Roy, D.M., 1982, Longevity of borehole and shaft sealing materials: thermodynamic properties of cements and related phases applied to repository sealing:  ONWI Tech. Rep. ONWI-201, 52p. (16 solids)
+# 84sve: http://dx.doi.org/10.1016/0016-7037(84)90203-5 (Sphaerocobaltite)
+# 78vau/cra: Vaughan, D.J., and Craig, J.R., 1978, Mineral chemistry of metal sulfides: Cambridge Univ. Press, Cambridge, MA. (5 solids)
+# 78wol: Wolery, T.J., 1978, Some chemical aspects of hydrothermal processes at mid-oceanic ridges -- A theoretical study. I. Basalt-sea water reaction and chemical cycling between the oceanic crust and the oceans. II. Calculation of chemical equilibrium between aqueous solutions and minerals:  Unpub. Ph.D. Diss., Northwestern Univ., Evaston, IL, 263p. (23 clays)
+# 87woo/gar: Woods, T.L., and Garrels, R.M., 1987, Thermodynamic values at low temperature for natural inorganic materials: An uncritical summary:  Oxford Univ. Press, Oxford. (Atacamite, Brochantite, Dioptase)
+#
+# Additional carbfix.dat references
+# D08: http://dx.doi.org/10.1186/1467-4866-9-10
+# DEW17: Deep Earth Water (DEW) spreadsheet http://www.dewcommunity.org
+# HP98: https://doi.org/10.1111/j.1525-1314.1998.00140.x
+# HP11: http://dx.doi.org/10.1111/j.1525-1314.2010.00923.x
+# Neu00: Neuhoff P.S., 2000, Thermodynamic Properties and Parageneses of Rock-Forming Zeolites. PhD Thesis. Stanford University.
+# SBS13: http://dx.doi.org/10.1016/j.gca.2013.04.023
+# SBS14: http://dx.doi.org/10.1016/j.gca.2014.04.008
+# MS97: http://dx.doi.org/10.1016/S0016-7037(97)00241-X
+# PB82: http://doi.org/10.1016/0016-7037(82)90056-4
+# P+96: http://dx.doi.org/10.1016/0016-7037(96)00123-8
+# SK95: http://doi.org/10.1016/0016-7037(95)00058-8
+# SS97: http://doi.org/10.1016/S0016-7037(97)00291-3
+# TS01: http://dx.doi.org/10.1016/S0016-7037(01)00705-0
+# Z+16: http://dx.doi.org/10.1016/j.cageo.2016.02.013
+#
+# Species have various valid temperature ranges, noted in the Range parameter. Currently, Phreeqc does not use this parameter, so it is up to the user to remain in the valid temperature range for all data used.
+
+# Example entry block:
+
+# Formation reaction from basis species 
+# 	-llnl_gamma	# ion size parameter in B-dot Debye-Huckel equation
+# 	log_k		# at 25C, 1 bar, used if no -delta_H or -analytic
+# 	-delta_H	# molar enthalpy of reaction, used if no -analytic
+# #	deltafH		# molar enthalpy of formation from reference compounds
+#	-analytic	b1 b2 b3 b4 b5 b6 # logK = b1 + b2*T + b3/T + b4*log(T) + b5/T2 + b6*T2
+# #	Range		Tmin-Tmax # of validity of -analytic
+#	-Vm		a1 a2 a3 a4 omega # See APP14, SH88 for equations
+# #	Extrapol	# extrapolation algorithm
+# #	Ref		# references
+#-----------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------
+
+# DATABASE STARTS BELOW
+#
+LLNL_AQUEOUS_MODEL_PARAMETERS
+-temperatures
+	 0.01	25   60  100
+	  150  200  250  300
+#debye huckel a (adh)
+-dh_a
+         0.4939    0.5114    0.5465    0.5995
+         0.6855    0.7994    0.9593    1.2180
+#debye huckel b (bdh)
+-dh_b
+         0.3253    0.3288    0.3346    0.3421
+         0.3525    0.3639    0.3766    0.3925
+-bdot
+         0.0374    0.0410    0.0438    0.0460
+         0.0470    0.0470    0.0340    0
+#cco2   (coefficients for the Drummond (1981) polynomial)
+-co2_coefs
+        -1.0312              0.0012806
+          255.9                 0.4445
+      -0.001606
+
+SOLUTION_MASTER_SPECIES
+
+#element	species        alk     gfw_formula	element_gfw
+
+Al	Al+3	0	Al	26.9815
+Alkalinity	HCO3-	1	Ca0.5(CO3)0.5	50.05
+B	B(OH)3	0	B	10.811
+B(3)	B(OH)3	0	B	-36.44179
+Ba	Ba+2	0	Ba	137.3270 
+C(-4)	CH4	0	CH4	-33.31051
+C(-3)	C2H6	0	C2H6	-30.54674
+C(-2)	C2H4	0	C2H4	-28.08539
+C	HCO3-	1	HCO3	12.011
+C(+2)	CO	0	C	-23.87691
+C(+4)	HCO3-	1	HCO3	-22.05727
+Ca	Ca+2	0	Ca	40.078
+Ce	Ce+3	0	Ce	140.115
+Ce(+2)	Ce+2	0	Ce
+Ce(+3)	Ce+3	0	Ce
+Ce(+4)	Ce+4	0	Ce
+Cl	Cl-	0	Cl	35.4527
+Cl(-1)	Cl-	0	Cl	-17.43358
+Cl(1)	ClO-	0	Cl	-16.11094
+Cl(3)	ClO2-	0	Cl	-14.87484
+Cl(5)	ClO3-	0	Cl	-13.71476
+Cl(7)	ClO4-	0	Cl	
+Co	Co+2	0	Co	58.9332
+Co(+2)	Co+2	0	Co	
+Co(+3)	Co+3	0	Co	
+Cr	CrO4-2	0	CrO4-2	51.9961
+Cr(+2)	Cr+2	0	Cr	
+Cr(+3)	Cr+3	0	Cr	
+Cr(+6)	CrO4-2	0	Cr	
+Cd		Cd+2	0	Cd	112.411
+Cu	Cu+2	0	Cu	63.546
+Cu(+1)	Cu+1	0	Cu	
+Cu(+2)	Cu+2	0	Cu	
+E	e-	0	0	0
+Eu	Eu+3	0	Eu	151.965
+Eu(+2)	Eu+2	0	Eu	
+Eu(+3)	Eu+3	0	Eu	
+F	F-	0	F	18.9984
+Fe	Fe+2	0	Fe	55.847
+Fe(+2)	Fe+2	0	Fe	
+Fe(+3)	Fe+3	-2	Fe	
+Gd	Gd+3	0	Gd	157.25
+Gd(+3)	Gd+3	0	Gd	
+H	H+	-1	H	1.0079
+H(0)	H2	0	H	
+H(+1)	H+	-1	0	
+K	K+	0	K	39.0983
+Li	Li+	0	Li	6.941
+Mg	Mg+2	0	Mg	24.305
+Mn	Mn+2	0	Mn	54.938
+Mn(+2)	Mn+2	0	Mn	
+Mn(+3)	Mn+3	0	Mn	
+Mn(+6)	MnO4-2	0	Mn	
+Mn(+7)	MnO4-	0	Mn	
+Mo	MoO4-2	0	Mo	95.94
+N	NH3	1	N	14.0067
+N(-3)	NH3	1	N	
+N(0)	N2	0	N	
+N(+3)	NO2-	0	N	
+N(+5)	NO3-	0	N	
+Na	Na+	0	Na	22.9898
+Ni	Ni+2	0	Ni	58.69
+O	H2O	0	O	15.994
+O(-2)	H2O	0	0	
+O(0)	O2	0	O	
+P	HPO4-2	2	P	30.9738
+P(5)	HPO4-2	2	P	
+Pb      Pb+2    0	Pb	207.20 
+Pb(+2)	Pb+2	0	Pb
+Pb(+4)	Pb+4	0	Pb
+S	SO4-2	0	SO4	32.066
+S(-2)	HS-	1	S	
+S(+2)	S2O3-2	0	S	
+S(+3)	S2O4-2	0	S	
+S(+4)	SO3-2	0	S	
+S(+5)	S2O5-2	0	S	
+S(+6)	SO4-2	0	SO4	
+S(+7)	S2O8-2	0	S	
+S(+8)	HSO5-	0	S	
+Sc	Sc+3	0	Sc	44.9559
+Si	SiO2	0	SiO2	28.0855
+Sm	Sm+3	0	Sm	150.36
+Sm(+2)	Sm+2	0	Sm	
+Sm(+3)	Sm+3	0	Sm	
+Sr      Sr+2    0.0     Sr      87.62
+Th	Th+4	0	Th	232.0381
+Ti	Ti(OH)4	0	Ti	47.88
+U	UO2+2	0	U	238.0289
+U(+3)	U+3	0	U	
+U(+4)	U+4	0	U	
+U(+5)	UO2+	0	U	
+U(+6)	UO2+2	0	U	
+Zn	Zn+2	0	Zn	65.39
+
+
+
+SOLUTION_SPECIES
+
+#------------------
+# 31 basis species
+#------------------
+
+Al+3 = Al+3 
+	-llnl_gamma	9	
+	log_k		0
+	-delta_H	0		kJ/mol
+#	deltafH		-128.681	kcal/mol
+	-Vm   		-2.28 -17.1 10.9 -2.07 2.87 9 0 0 5.5e-3 1 # APP14, BH86
+
+B(OH)3 = B(OH)3 
+	-llnl_gamma	3	
+	log_k		0
+	-delta_H	0		kJ/mol
+#	deltafH		-256.82 	kcal/mol
+	-Vm 		7.0643 8.847 3.5844 -3.1451 -0.2 0 0 0 0 0 # SHS89
+
+Ca+2 = Ca+2 
+	-llnl_gamma	6	
+	log_k		0
+	-delta_H	0		kJ/mol
+#	deltafH		-129.8		kcal/mol
+	-Vm  		-0.3456 -7.252 6.149 -2.479 1.239 5 1.60 -57.1 -6.12e-3 1 # APP14
+
+Cd+2 =  Cd+2 
+	-llnl_gamma	5.0000	
+	log_k 0
+	-delta_H	0	kJ/mol	# Calculated enthalpy of reaction	Cd+2
+#	Enthalpy of formation:	-18.14 kcal/mol
+
+Cl- = Cl- 
+	-llnl_gamma	3	
+	log_k		0
+	-delta_H	0		kJ/mol
+#	deltafH		-39.933		kcal/mol
+	-Vm		4.465 4.801 4.325 -2.847 1.748 0 -0.331 20.16 0 1 # APP14
+
+Co+2 = Co+2 
+	-llnl_gamma	6	
+	log_k		0
+	-delta_H	0		kJ/mol
+#	deltafH		-13.9		kcal/mol
+	-Vm -1.2252 -8.9356 5.3191 -2.4095 1.47690 0 0 0 0 0 # SSW+97
+
+CrO4-2 = CrO4-2 
+	-llnl_gamma	4	
+	log_k		0
+	-delta_H	0		kJ/mol
+#	deltafH		-210.6		kcal/mol
+	-Vm		5.4891 5.6223 3.5382 -3.0113 3.00240 0 0 0 0 0 # SSW+97
+
+Cu+2 = Cu+2 
+	-llnl_gamma	6	
+	log_k		0
+	-delta_H	0		kJ/mol
+#	deltafH		15.7		kcal/mol
+	-Vm		-1.13 -10.5 7.29 -2.35 1.61 6 9.78e-2 0 3.42e-3 1 # APP14
+
+e- = e-
+
+Eu+3 = Eu+3 
+	-llnl_gamma	5	
+	log_k		0
+	-delta_H	0		kJ/mol
+#	deltafH		-144.7		kcal/mol
+	-Vm		-3.1037 -15.3599 11.7871 -2.144 2.3161 0 0 0 0 0 # SH88
+
+F- =  F- 
+	-llnl_gamma	3.5000
+	log_k		0
+	-delta_H	0		kJ/mol
+#	deltafH		-80.15 kcal/mol
+	-Vm		0.928 1.36 6.27 -2.84 1.84 0 0 -0.318 0 1 # APP14
+
+Fe+2 = Fe+2 
+	-llnl_gamma	6	
+	log_k		0
+	-delta_H	0		kJ/mol
+#	deltafH		-22.05		kcal/mol
+	-Vm		-0.3255 -9.687 1.536 -2.379 0.3033 6 -4.21e-2 39.7 0 1 # APP14
+
+Gd+3 = Gd+3 
+	-llnl_gamma	5	
+	log_k		0
+	-delta_H	0		kJ/mol
+#	deltafH		-164.2		kcal/mol
+	-Vm		-2.9771 -15.0506 11.6656 -2.1568 2.3265 0 0 0 0 0 # SH88
+
+H+ = H+ 
+	-llnl_gamma	9	
+	log_k		0
+	-delta_H	0		kJ/mol
+#	deltafH		-0		kJ/mol
+
+HCO3- = HCO3- 
+	-llnl_gamma	4	
+	log_k		0
+	-delta_H	0		kJ/mol
+#	deltafH		-164.898	kcal/mol
+	-Vm		7.5621 1.1505 1.2346 -2.8266 1.27330 0 0 0 0 0 # SH88
+
+HPO4-2 = HPO4-2 
+	-llnl_gamma	4	
+	log_k		0
+	-delta_H	0		kJ/mol
+#	deltafH		-308.815	kcal/mol
+	-Vm		3.6315 1.0857 5.3233 -2.8239 3.33630 0 0 0 0 0 # SH88
+
+K+ = K+ 
+	-llnl_gamma	3	
+	log_k		0
+	-delta_H	0		kJ/mol
+#	deltafH		-60.27		kcal/mol
+	-Vm		3.322 -1.473 6.534 -2.712 9.06e-2 3.5 0 29.7 0 1 # APP14
+
+Li+ = Li+ 
+	-llnl_gamma	6	
+	log_k		0
+	-delta_H	0		kJ/mol
+#	deltafH		-66.552		kcal/mol
+	-Vm		-0.419 -0.069 13.16 -2.78 0.416 0 0.296 -12.4 -2.74e-3 1.26 # APP14, E68 
+
+Mg+2 = Mg+2 
+	-llnl_gamma	8	
+	log_k		0
+	-delta_H	0		kJ/mol
+#	deltafH		-111.367	kcal/mol
+	-Vm		-1.410 -8.6 11.13 -2.39 1.332 5.5 1.29 -32.9 -5.86e-3 1 # APP14
+
+Mn+2 = Mn+2 
+	-llnl_gamma	6	
+	log_k		0
+	-delta_H	0		kJ/mol
+#	deltafH		-52.724		kcal/mol
+	-Vm		-1.10 -8.03 4.08 -2.45 1.4 6 8.07 0 -1.51e-2 0.118 # APP14
+
+MoO4-2 = MoO4-2 
+	-llnl_gamma	4.5	
+	log_k		0
+	-delta_H	0		kJ/mol
+#	deltafH		-238.5		kcal/mol
+	-Vm		6.9651 2.7095 18.6617 -2.8909 3.07770 0 0 0 0 0 # SSW+97
+
+NH3 = NH3 
+	-llnl_gamma	3	
+	log_k		0
+	-delta_H	0		kJ/mol
+#	deltafH		-19.44		kcal/mol
+	-Vm		5.0911 2.797 8.6248 -2.8946 -7.690e-2 0 0 0 0 0 # SHS89
+
+Na+ = Na+ 
+	-llnl_gamma	4	
+	log_k		0
+	-delta_H	0		kJ/mol
+#	deltafH		-57.433		kcal/mol
+	-Vm		2.28 -4.38 -4.1 -0.586 0.09 4 0.3 52 -3.33e-3 0.566 # APP14
+
+Ni+2 = Ni+2 
+	-llnl_gamma	6	
+	log_k		0
+	-delta_H	0		kJ/mol
+#	deltafH		-12.9		kcal/mol
+	-Vm		-1.6942 -11.9181 10.4344 -2.2863 1.50670 0 0 0 0 0 # SH88
+
+H2O = H2O 
+	-llnl_gamma	3	
+        log_k		0
+	-delta_H	0		kJ/mol
+#	deltafH		-68.317		kcal/mol
+
+SO4-2 = SO4-2 
+	-llnl_gamma	4	
+	log_k		0
+	-delta_H	0		kJ/mol
+#	deltafH		-217.4		kcal/mol
+	-Vm		8.0 2.3 -46.04 6.245 3.82 0 0 0 0 1 # APP14
+
+Sc+3 = Sc+3 
+	-llnl_gamma	9	
+	log_k		0
+	-delta_H	0		kJ/mol
+#	deltafH		-146.8		kcal/mol
+	-Vm		-2.1109 -12.9294 10.817 -2.2444 2.5003 0 0 0 0 0 # SSW+97
+
+SiO2 = SiO2 
+	-llnl_gamma	3	
+	log_k		0
+	-delta_H	0		kJ/mol
+#	deltafH		-209.775	kcal/mol
+	-Vm		1.9 1.7 20 -2.7 0.12910 0 0 0 0 0 # SHS89
+
+Sm+3 = Sm+3 
+	-llnl_gamma	9	
+	log_k		0
+	-delta_H	0		kJ/mol
+#	deltafH		-165.2		kcal/mol
+	-Vm		-3.2065 -15.6108 11.8857 -2.1337 2.2955 0 0 0 0 0 # SH88
+
+Th+4 = Th+4 
+	-llnl_gamma	11	
+	log_k		0
+	-delta_H	0		kJ/mol
+#	deltafH		-183.8		kcal/mol
+	-Vm		-4.2886 -18.25 12.9154 -2.0244 3.70930 0 0 0 0 0 # SSW+97
+
+Ti(OH)4 = Ti(OH)4 
+	-llnl_gamma	3	
+	log_k		0
+#	deltafH		-0		kcal/mol
+	-Vm		7.366874 10.21009 1.152964 -3.201004 0.01498566 0 0 0 0 0 # Ste01
+
+UO2+2 = UO2+2 
+	-llnl_gamma	4.5	
+	log_k		0
+	-delta_H	0		kJ/mol
+#	deltafH		-1019		kJ/mol
+	-Vm 3.0256 -4.1084 15.3326 -2.6091 1.40990 0 0 0 0 0 # SSW+97
+
+Zn+2 = Zn+2 
+	-llnl_gamma	6	
+	log_k		0
+	-delta_H	0		kJ/mol
+#	deltafH		-36.66		kcal/mol
+	-Vm		-1.96 -10.4 14.3 -2.35 1.46 5 -1.43 24 1.67e-2 1.11 # APP14
+
+Ba+2 =  Ba+2 
+	-llnl_gamma	5.0	
+	log_k 0
+	-delta_H	0	kJ/mol	# Calculated enthalpy of reaction	Ba+2
+#	Enthalpy of formation:	-128.5 kcal/mol
+
+Ce+3 =  Ce+3 
+	-llnl_gamma	9	
+	log_k 0
+	-delta_H	0	kJ/mol	# Calculated enthalpy of reaction	Ce+3
+#	Enthalpy of formation:	-167.4 kcal/mol
+
+Pb+2 =  Pb+2 
+	-llnl_gamma	4.5	
+	log_k 0
+	-delta_H	0	kJ/mol	# Calculated enthalpy of reaction	Pb+2
+#	Enthalpy of formation:	0.22 kcal/mol
+
+Sr+2 =  Sr+2 
+	-llnl_gamma	5.0	
+	log_k 0
+	-delta_H	0	kJ/mol	# Calculated enthalpy of reaction	Sr+2
+#	Enthalpy of formation:	-131.67 kcal/mol
+#-------------------
+# 40 Redox couples
+#-------------------
+
+2H2O = O2 + 4H+ + 4e-  
+	-CO2_llnl_gamma
+	log_k		-85.9951
+	-delta_H	559.543		kJ/mol
+#	deltafH		-2.9		kcal/mol
+	-analytic	38.0229 7.99407e-3 -2.7655e4 -1.4506e1 199838.45
+#	Range		0-350
+	-Vm		5.7889 6.3536 3.2528 -3.0417 -0.3943
+#	Extrapol	supcrt92
+#	Ref		SHS89
+
+SO4-2 + H+ = HS- + 2 O2  
+	-llnl_gamma	3.5    
+	log_k		-138.3169
+	-delta_H	869.226		kJ/mol
+#	deltafH		-3.85		kcal/mol
+	-analytic 2.6251e1 3.9525e-2 -4.5443e4 -1.1107e1 3.1843e5
+#	Range		0-350
+	-Vm		5.0119 4.9799 3.4765 -2.9849 1.44100
+#	Extrapol	supcrt92
+#	Ref		SH88
+
+.5 O2 + 2 HS- = S2-2 + H2O
+	-llnl_gamma	4.0    
+	log_k		33.2673
+#	deltafH		-0		kcal/mol
+	-analytic	0.21730e2 -0.12307e-2 0.10098e5 -0.88813e1 0.15757e3
+	-mass_balance	S(-2)2
+#	Range		0-350
+	-Vm 5.5797 5.8426 3.4536 -3.0205 3.10830
+#	Extrapol	supcrt92
+#	Ref		SH88
+
+2 H+ + 2 SO3-2  = S2O3-2 + O2 + H2O
+	-llnl_gamma	4.0    
+	log_k		-40.2906
+#	deltafH		-0		kcal/mol
+	-analytic	0.77679e2 0.65761e-1 -0.15438e5 -0.34651e2 -0.24092e3
+#	Range		0-350
+	-Vm		6.6685 12.4951 -7.7281 -3.2955 2.96940
+#	Extrapol	supcrt92
+#	Ref		SH88
+
+H+ + HCO3- + H2O = CH4 + 2 O2
+	-llnl_gamma	3.0    
+	log_k		-144.1412
+	-delta_H	863.599		kJ/mol
+#	deltafH		-21.01		kcal/mol
+	-analytic	-0.41698e2 0.36584e-1 -0.40675e5 0.93479e1 -0.63468e3
+#	Range		0-350
+	-Vm		6.7617 8.7279 2.3212 -3.1397 -0.31790
+#	Extrapol	supcrt92
+#	Ref		SH90
+
+2 H+ + 2 HCO3- + H2O = C2H6 + 3.5 O2
+	-llnl_gamma	3.0    
+	log_k		-228.6072
+#	deltafH		-0		kcal/mol
+	#analytic	-0.10777e2 0.72105e-1 -0.67489e5 -0.13915e2 -0.10531e4
+	-analytic	-491.3 1.148 -10004 0 0 -8.06e-4 # !!! Using CHNOSZ, discrepant with above expression unless the first term is -0.10777e2 instead of 0.10777e2
+#	Range		0-350
+	-Vm		8.75 13.1051 1.6258 -3.3207 -0.06270
+#	Extrapol	supcrt92
+#	Ref		SH90
+
+2 H+ + 2 HCO3- = C2H4 + 3 O2
+	-llnl_gamma	3.0
+	log_k		-254.5034
+	-delta_H	1446.6		kJ/mol
+#	deltafH		24.65		kcal/mol
+	#analytic	-0.30329e2 0.71187e-1 -0.73140e5
+	-analytic	6e-2 3.60e-2 -7.17e4
+#	Range		0-350
+	-Vm		7.856 12.6391 -1.8737 -3.3014 -0.4
+#	Extrapol	supcrt92
+#	Ref		SH90
+
+HCO3- + H+ = CO + H2O + 0.5 O2 
+	-llnl_gamma	3.0    
+	log_k		-41.7002
+	-delta_H	277.069		kJ/mol
+#	deltafH		-28.91		kcal/mol
+	-analytic	1.0028e2 4.6877e-2 -1.8062e4 -4.0263e1 3.8031e5
+#	Range		0-350
+	-Vm		6.2373 7.4498 2.8184 -3.0869 -0.37150
+#	Extrapol	supcrt92
+#	Ref		SM93
+ 
+Cl- + 0.5 O2 = ClO-   
+	-llnl_gamma	4.0    
+	log_k		-15.1014
+	-delta_H	66.0361		kJ/mol
+#	deltafH		-25.6		kcal/mol
+	-analytic	6.1314e1 3.4812e-3 -6.0952e3 -2.3043e1 -9.5128e1
+#	Range		0-350
+	-Vm		2.3599 -2.0164 6.5356 -2.6955 1.47670
+#	Extrapol	supcrt92
+#	Ref		SSW+97, SH88
+
+O2 + Cl- = ClO2-   
+	-llnl_gamma	4.0    
+	log_k		-23.108
+	-delta_H	112.688		kJ/mol
+#	deltafH		-15.9		kcal/mol
+	-analytic	3.3638e0 -6.1675e-3 -4.9726e3 -2.0467e0 -2.5769e5
+#	Range		0-350
+	-Vm		5.2163 4.958 3.7949 -2.9839 1.2637
+#	Extrapol	supcrt92
+#	Ref		SSW+97, SH88
+
+1.5 O2 + Cl- = ClO3-   
+	-llnl_gamma	3.5    
+	log_k		-17.2608
+	-delta_H	81.3077		kJ/mol
+#	deltafH		-24.85		kcal/mol
+	-analytic	2.8852e1 -4.8281e-3 -4.6779e3 -1.0772e1 -2.0783e5
+#	Range		0-350
+	-Vm		7.1665 9.7172 1.9307 -3.1807 1.0418
+#	Extrapol	supcrt92
+#	Ref		SH88
+
+2 O2 + Cl- = ClO4-   
+	-llnl_gamma	3.5    
+	log_k		-15.7091
+	-delta_H	62.0194		kJ/mol
+#	deltafH		-30.91		kcal/mol
+	-analytic	7.0280e1 -6.8927e-5 -5.5690e3 -2.6446e1 -1.6596e5
+#	Range		0-350
+	-Vm 8.1411 15.5654 -7.8077 -3.4224 0.9699
+#	Extrapol	supcrt92
+#	Ref		SSW+97, SH88
+
+H+ + Co+2 + 0.25 O2 = Co+3 + 0.5 H2O 
+	-llnl_gamma	5.0    
+	log_k		-11.4845
+	-delta_H	10.3198		kJ/mol
+#	deltafH		22		kcal/mol
+	-analytic	-2.2827e1 -1.2222e-2 -7.2117e2 7.0306 -1.1247e1
+#	Range		0-350
+	-Vm		-2.8678 -14.7777 11.5439 -2.1680 2.6901
+#	Extrapol	supcrt92
+#	Ref		SSW+97, SH88
+
+4 H+ + CrO4-2 = Cr+2 + 2 H2O + O2 
+	-llnl_gamma	4.5    
+	log_k		-21.6373
+	-delta_H	153.829		kJ/mol
+#	deltafH		-34.3		kcal/mol
+	-analytic	6.9003e1 6.2884e-2 -6.9847e3 -3.4720e1 -1.0901e2
+#	Range		0-350
+	-Vm		-0.8036 -9.74 9.5688 -2.3762 1.4287 # SSW+97
+#	Extrapol	supcrt92, 64cri/cob
+#	Ref		SSW+97, 76del/hal differ by 2 log K at 0C, 0.7 log K at 300C 
+
+5 H+ + CrO4-2 = Cr+3 + 2.5 H2O + 0.75 O2 
+	-llnl_gamma	9.0    
+	log_k		8.3842
+	-delta_H	-81.0336	kJ/mol
+#	deltafH		-57		kcal/mol
+	-analytic	5.1963e1 6.0932e-2 5.4256e3 -3.2290e1 8.4645e1
+#	Range		0-350
+	-Vm		-2.7824 -14.5709 11.4661 -2.1765 2.7403
+#	Extrapol	supcrt92, 64cri/cob
+#	Ref		SSW+97, 76del/hal differ by 1.5 log K at 0C, 0.8 log K at 300C
+ 
+Cu+2 + 0.5 H2O = Cu+ + H+ + 0.25 O2 
+	-llnl_gamma	4.0    
+	log_k		-18.7704
+	-delta_H	145.877		kJ/mol
+#	deltafH		17.132		kcal/mol
+	-analytic	3.7909e1 1.3731e-2 -8.1506e3 -1.3508e1 -1.2719e2
+#	Range		0-350
+	-Vm		0.807 -5.804 8.0165 -2.5390 0.40460
+#	Extrapol	supcrt92
+#	Ref		SSW+97, SH88
+ 
+Eu+3 + 0.5 H2O = Eu+2 + H+ + 0.25 O2 
+	-llnl_gamma	4.5    
+	log_k		-27.5115
+	-delta_H	217.708		kJ/mol
+#	deltafH		-126.1		kcal/mol
+	-analytic	3.0300e1 1.4126e-2 -1.2319e4 -9.0585e0 1.5289e5
+#	Range		0-350
+	-Vm		0.0407 -7.6776 8.7578 -2.4615 1.0929
+#	Extrapol	supcrt92
+#	Ref		SSW+97, SH88
+
+H+ + Fe+2 + 0.25 O2 = Fe+3 + 0.5 H2O 
+	-llnl_gamma	9.0    
+	log_k		8.4899
+	-delta_H	-97.209		kJ/mol
+#	deltafH		-11.85		kcal/mol
+	-analytic	-1.7808e1 -1.1753e-2 4.7609e3 5.5866 7.4295e1
+#	Range		0-350
+	-Vm		-2.4256 -13.6961 11.1141 -2.2127 2.58120
+#	Extrapol	supcrt92
+#	Ref		SSW+97, SH88
+ 
+H2O = H2 + 0.5 O2   
+	-CO2_llnl_gamma
+	log_k		-46.1066
+	-delta_H	275.588		kJ/mol
+#	deltafH		-1		kcal/mol
+	-analytic	6.6835e1 1.7172e-2 -1.8849e4 -2.4092e1 4.2501e5
+#	Range		0-350
+	-Vm		5.1427 4.7758 3.8729 -2.9764 -0.209
+#	Extrapol	supcrt92
+#	Ref		SHS89
+
+SO4-2 + H+ + 0.5 O2 = HSO5-  
+	-llnl_gamma	4.0    
+	log_k		-17.2865
+	-delta_H	140.038		kJ/mol
+#	deltafH		-185.38		kcal/mol
+	-analytic	5.9944e1 3.0904e-2 -7.7494e3 -2.4420e1 -1.2094e2
+#	Range		0-350
+	-Vm		8.9391 14.043 0.2349 -3.3594 0.86110
+#	Extrapol	supcrt92
+#	Ref		SSW+97, SH88
+ 
+Mn+2 + H+ + 0.25 O2 = Mn+3 + 0.5 H2O 
+	-llnl_gamma	5.0    
+	log_k		-4.0811
+	-delta_H	-65.2892	kJ/mol
+#	deltafH		-34.895		kcal/mol
+	-analytic	3.8873e1 1.7458e-2 2.0757e3 -2.2274e1 3.2378e1
+#	Range		0-350
+	-Vm		-2.932 -14.934 11.6041 -2.1615 2.70250
+#	Extrapol	supcrt92, 64cri/cob
+#	Ref		SSW+97, 76mac match
+
+2 H2O + O2 + Mn+2 = MnO4-2 + 4 H+ 
+	-llnl_gamma	4.0    
+	log_k		-32.4146
+	-delta_H	151.703		kJ/mol
+#	deltafH		-156		kcal/mol
+	-analytic	-1.0407e1 -4.6464e-2 -1.0515e4 1.0943e1 -1.6408e2
+#	Range		0-350
+	-Vm		5.6596 6.0368 3.3786 -3.0285 2.98030
+#	Extrapol	supcrt92
+#	Ref		SSW+97, SH88
+
+2 NH3 + 1.5 O2 = N2 + 3 H2O  
+	-llnl_gamma	3.0    
+	log_k		116.4609
+	-delta_H	-687.08		kJ/mol
+#	deltafH		-2.495		kcal/mol
+	-analytic	-8.2621e1 -1.4671e-2 4.0068e4 2.9090e1 -2.5924e5
+#	Range		0-350
+	-Vm		6.2046 7.3685 2.8539 -3.0836 -0.34680
+#	Extrapol	supcrt92
+#	Ref		SHS89
+
+1.5 O2 + NH3 = NO2- + H+ + H2O 
+	-llnl_gamma	3.0    
+	log_k		+46.8653
+	-delta_H	-290.901	kJ/mol
+#	deltafH		-25		kcal/mol
+	-analytic	-1.7011e1 -3.3459e-2 1.3999e4 1.1078e1 -4.8255e4
+#	Range		0-350
+	-Vm		5.5864 5.859 3.4472 -3.0212 1.18470
+#	Extrapol	supcrt92
+#	Ref		SH88
+
+2 O2 + NH3 = NO3- + H+ + H2O 
+	-llnl_gamma	3.0    
+	log_k		62.1001
+	-delta_H	-387.045	kJ/mol
+#	deltafH		-49.429		kcal/mol
+	-analytic	-3.9468e1 -3.9697e-2 2.0614e4 1.8872e1 -2.1917e5
+#	Range		0-350
+	-Vm		7.3161 6.7824 -4.6838 -3.0594 1.09770
+#	Extrapol	supcrt92
+#	Ref		SH88
+
+2 H+ + 2 SO3-2 = S2O4-2 + .5 O2 + H2O
+	-llnl_gamma	5.0    
+	log_k		-25.2076
+#	deltafH		-0		kcal/mol
+	-analytic	-2.3172e2 2.0393e-3 -7.1011 8.3239e1 9.4155e-1
+#	Range		0-350
+	-Vm		6.6784 8.528 2.3917 -3.1314 2.87720
+#	Extrapol	supcrt92
+#	Ref		SSW+97
+
+2 SO3-2 + .5 O2 + 2 H+ = S2O6-2 + H2O
+	-llnl_gamma	4.0    
+	log_k		41.8289
+#	deltafH		-0		kcal/mol
+	-analytic	0.14458e3 0.61449e-1 0.71877e4 -0.58657e2 0.11211e3
+#	Range		0-350
+	-Vm		8.2257 12.3054 0.9087 -3.2876 2.75870
+#	Extrapol	supcrt92
+#	Ref		SSW+97
+
+2 SO3-2 + 1.5 O2 + 2 H+ = S2O8-2 + H2O
+	-llnl_gamma	4.0    
+	log_k		70.7489
+#	deltafH		-0		kcal/mol
+	-analytic	0.18394e3 0.60414e-1 0.13864e5 -0.71804e2 0.21628e3
+#	Range		0-350
+	-Vm		13.3622 24.8454 -4.0153 -3.8061 2.32810
+#	Extrapol	supcrt92
+#	Ref		SH88
+
+O2 + H+ + 3 HS- = S3-2 + 2 H2O
+	-llnl_gamma	4.0    
+	log_k		79.3915
+#	deltafH		-0		kcal/mol
+	-analytic	-0.51626e2 0.70208e-2 0.31797e5 0.11927e2 -0.64249e6
+	-mass_balance	S(-2)3
+#	Range		0-350
+	-Vm		6.7661 8.7396 2.315 -3.1403 2.97490
+#	Extrapol	supcrt92
+#	Ref		SH88
+
+3 SO3-2 + 4 H+ = S3O6-2 + .5 O2 + 2 H2O
+	-llnl_gamma	4.0    
+	log_k		-6.2316
+#	deltafH		-0		kcal/mol
+	-analytic	0.23664e3 0.12702 -0.10110e5 -0.99715e2 -0.15783e3
+#	Range		0-350
+	-Vm		8.4155 12.7691 0.7268 -3.3068 2.71310
+#	Extrapol	supcrt92
+#	Ref		SSW+97
+
+1.5 O2 + 2 H+ + 4 HS- = S4-2 + 3 H2O
+	-llnl_gamma	4.0    
+	log_k		125.2958
+#	deltafH		-0		kcal/mol
+	-analytic	0.20875e3 0.58133e-1 0.33278e5 -0.85833e2 0.51921e3
+	-mass_balance	S(-2)4
+#	Range		0-350
+	-Vm 7.9381 11.6012 1.1902 -3.2586 2.83900
+#	Extrapol	supcrt92
+#	Ref		SH88
+
+4 SO3-2 + 6 H+  = S4O6-2 + 1.5 O2 + 3 H2O
+	-llnl_gamma	4.0    
+	log_k		-38.3859
+#	deltafH		-0		kcal/mol
+	-analytic	0.32239e3 0.19555 -0.23617e5 -0.13729e3 -0.36862e3
+#	Range		0-350
+	-Vm		10.2672 17.2902 -1.0502 -3.4937 2.28050
+#	Extrapol	supcrt92
+#	Ref		SSW+97
+
+2 O2 + 3 H+ + 5 HS- = S5-2 + 4 H2O
+	-llnl_gamma	4.0    
+	log_k		170.9802
+#	deltafH		-0		kcal/mol
+	-analytic	0.30329e3 0.88033e-1 0.44739e5 -0.12471e3 0.69803e3
+	-mass_balance	S(-2)5
+#	Range		0-350
+	-Vm		9.1107 14.4645 0.0649 -3.3770 2.70510
+#	Extrapol	supcrt92
+#	Ref		SH88
+
+5 SO3-2 + 8 H+ = S5O6-2 + 2.5 O2 + 4 H2O
+	-llnl_gamma	4.0    
+	log_k		-99.4206
+#	deltafH		-0		kcal/mol
+	-analytic	0.42074e3 0.25833 -0.43878e5 -0.18178e3 -0.68480e3
+#	Range		0-350
+	-Vm		8.8725 13.8806 0.2986 -3.3527 2.60760
+#	Extrapol	supcrt92
+#	Ref		SSW+97
+
+H+ + HCO3- + HS- + NH3 = SCN- + 3 H2O
+	-llnl_gamma	3.5    
+	log_k		3.0070
+#	deltafH		-0		kcal/mol
+	-analytic	0.16539e3 0.49623e-1 -0.44624e4 -0.65544e2 -0.69680e2
+#	Range		0-350
+	-Vm		7.0244 9.3687 2.0708 -3.1662 1.10730
+#	Extrapol	supcrt92, 64cri/cob
+#	Ref		SSW+97, 92gre/fug match
+
+SO4-2 = SO3-2 + 0.5 O2   
+	-llnl_gamma	4.5    
+	log_k		-46.6244
+	-delta_H	267.985		kJ/mol
+#	deltafH		-151.9		kcal/mol
+	-analytic	-1.3771e1 6.5102e-4 -1.3330e4 4.7164 -2.0800e2
+#	Range		0-350
+	-Vm		2.4632 -1.7691 6.4494 -2.7058 3.321
+#	Extrapol	supcrt92
+#	Ref		SSW+97, SH88
+
+Sm+3 + 0.5 H2O = Sm+2 + H+ + 0.25 O2 
+	-llnl_gamma	4.5    
+	log_k		-47.9624
+	-delta_H	326.911		kJ/mol
+#	deltafH		-120.5		kcal/mol
+	-analytic	-1.0217e1 7.7548e-3 -1.6285e4 5.4711 9.1931e4
+#	Range		0-350
+	-Vm		-0.0353 -7.8592 8.8194 -2.454 1.1512
+#	Extrapol	supcrt92
+#	Ref		SSW+97, SH88
+
+UO2+2 + H+ = U+3 + 0.75 O2 + 0.5 H2O 
+	-llnl_gamma	5.0    
+	log_k		-64.8028
+	-delta_H	377.881		kJ/mol
+#	deltafH		-489.1		kJ/mol
+	-analytic	2.5133e1 6.4088e-3 -2.2542e4 -8.1423 3.4793e5
+#	Range		0-350
+	-Vm		-2.8438 -14.722 11.528 -2.1703 2.27520
+#	Extrapol	supcrt92, 64cri/cob
+#	Ref		SSW+97, 92gre/fug match
+
+2 H+ + UO2+2 = U+4 + H2O + 0.5 O2 
+	-llnl_gamma	5.5    
+	log_k		-33.9491
+	-delta_H	135.895		kJ/mol
+#	deltafH		-591.2		kJ/mol
+	-analytic	4.4837e1 1.0129e-2 -1.1787e4 -1.9194e1 4.6436e5
+#	Range		0-350
+	-Vm		-4.2836 -18.2319 12.8955 -2.0252 3.68350 # SSW+97
+#	Extrapol	supcrt92, 64cri/cob
+#	Ref		SSW+97, 92gre/fug match
+
+UO2+2 + 0.5 H2O = UO2+ + H+ + 0.25 O2 
+	-llnl_gamma	4.0    
+	log_k		-20.0169
+	-delta_H	133.759		kJ/mol
+#	deltafH		-1025.13	kJ/mol
+	-analytic	8.0480 9.5845e-3 -6.5994e3 -3.5515 -1.0298e2
+#	Range		0-350
+	-Vm		3.3767 0.4614 5.5725 -2.7980 0.63880 # SSW+97
+#	Extrapol	supcrt92, 64cri/cob
+#	Ref		SSW+97, 92gre/fug match
+
+#---------------------------
+# 156 other aqueous species
+#---------------------------
+
+2 CH3COOH + Al+3 = Al(CH3COO)2+ + 2 H+
+	-llnl_gamma	4.0    
+	log_k		-5.595
+	-delta_H	-46.8566	kJ/mol
+#	deltafH		-372.08		kcal/mol
+	-analytic	-4.2528e1 2.1431e-3 3.1658e2 1.1585e1 5.8604e5
+#	Range		0-350
+	-Vm		8.9971 14.1844 0.1805 -3.3653 1.39180
+#	Extrapol	supcrt92
+#	Ref		SK93, differ by 2.2 log K at 0C, 1 log K at 300C
+ 
+4 H2O + Al+3 = Al(OH)4- + 4 H+
+	-llnl_gamma	4.0    
+	log_k		-22.8833
+	-delta_H	180.899		kJ/mol
+#	deltafH		-222.079	kcal/mol
+	-analytic	1.0803e1 -3.4379e-3 -9.7391e3 0e0 0e0
+#	Range		0-350
+	-Vm		3.7221 3.9954 -1.5879 -2.9441 1.74180
+#	Extrapol	supcrt92
+#	Ref		SSW+97, 95pok/hel match
+
+H2O + Al+3 = Al(OH)+2 + H+
+	-llnl_gamma	4.5    
+	log_k		-4.9571
+	-delta_H	49.798		kJ/mol
+#	deltafH		-185.096	kcal/mol
+	-analytic	-2.6224e-1 8.8816e-3 -1.8686e3 -4.3195e-1 -2.9158e1
+#	Range		0-350
+	-Vm		-1.46 -11.4 10.2 -2.31 1.67 5.4 0 0 0 1 # APP14, BH86
+#	Extrapol	supcrt92
+#	Ref		SSW+97, 95pok/hel match
+
+B(OH)3 = BO2- + H+ + H2O
+	-llnl_gamma	4.0    
+	log_k		-9.2449
+	-delta_H	16.3302		kJ/mol
+#	deltafH		-184.6		kcal/mol
+	-analytic	-1.0500e2 -3.3447e-2 1.4706e3 4.0724e1 2.2978e1
+#	Range		0-350
+	-Vm		-2.2428 -6.2065 -6.3216 -2.5224 1.75950
+#	Extrapol	supcrt92
+#	Ref		SH88
+ 
+HCO3- + H+ = CO2 + H2O
+	-CO2_llnl_gamma
+	log_k		6.3447
+	-delta_H	-9.7027		kJ/mol
+#	deltafH		-98.9		kcal/mol
+	-analytic	-1.0534e1 2.1746e-2 2.5216e3 7.9125e-1 3.9351e1
+#	Range		0-350
+	-Vm		6.2466 7.4711 2.8136 -3.0879 -0.1934
+#	Extrapol	supcrt92
+#	Ref		SSW01, SHS89
+
+HCO3- = CO3-2 + H+
+	-llnl_gamma	4.5    
+	log_k		-10.3288
+	-delta_H	14.6984		kJ/mol
+#	deltafH		-161.385	kcal/mol
+	-analytic	-6.9958e1 -3.3526e-2 -7.0846e1 2.8224e1 -1.0849
+#	Range		0-350
+	-Vm		2.8524 -3.9844 6.4142 -2.6143 3.39140
+#	Extrapol	supcrt92
+#	Ref		SH88
+
+NH3 + HCO3- = CN- + 2 H2O + 0.5 O2 
+	-llnl_gamma	3.0    
+	log_k		-56.0505
+	-delta_H	344.151		kJ/mol
+#	deltafH		36		kcal/mol
+	-analytic	-1.1174e1 3.8167e-3 -1.7063e4 4.5349e0 -2.6625e2
+#	Range		0-350
+	-Vm		5.4714 5.5813 3.5497 -3.0096 1.29000
+#	Extrapol	supcrt92
+#	Ref		SSW+97, SH88
+
+HCO3- + H+ = HCOOH + 0.5 O2
+	-llnl_gamma	3.0		# EQ3/6 data0.sup
+	log_k		-39.0524
+	-analytic	-16.6 0.041 -10000 0 0 -1.205e-5
+#	Range		0-350
+	-Vm		6.3957 7.7713 2.8318 -3.1002 -0.33
+#	Extrapol	supcrt92
+#	Ref		Sho95
+
+HCOOH = HCOO- + H+
+	-llnl_gamma	3.5		# EQ3/6 data0.sup
+	log_k		-3.752994
+	-analytic	-6.456 0.01694 0 0 0 -2.71e-5
+#	Range		0-350
+	-Vm		5.7842 4.7242 7.363 -2.9742 1.3003
+#	Extrapol	supcrt92
+#	Ref		Sho95
+
+2 HCO3- + 2 H+ = CH3COOH + 2 O2
+	-llnl_gamma	3.0		# EQ3/6 data0.sup
+	log_k		-141.99219
+	-analytic	-6.037 0.0104 -42362 0 0 3.604e-5
+#	Range		0-350
+	-Vm		11.6198 5.218 2.5088 -2.9946 -0.15
+#	Extrapol	supcrt92
+#	Ref		Sho95
+
+CH3COOH = CH3COO- + H+ 
+	-llnl_gamma	4.5         
+	log_k		-4.7572
+#	deltafH		-0		kcal/mol
+	-analytic	-0.96597e2 -0.34535e-1 0.19753e4 0.38593e2 0.30850e2
+#	Range		0-350
+	-Vm		7.7525 8.6996 7.5825 -3.1385 1.31820
+#	Extrapol	supcrt92
+#	Ref		Sho95
+
+2 NH3 + HCO3- + H+ = CO(NH2)2 + 2 H2O
+	-llnl_gamma	3.0		# EQ3/6 data0.sup
+	log_k		6.631821
+	-analytic	15.98 -4.41e-2 0 0 0 4.25e-5
+#	Range		0-350
+	-Vm		7.7158 7.3031 10.9353 -3.0808 -0.3006
+#	Extrapol	supcrt92
+#	Ref		SM93
+
+3 H+ + 3 HCO3- + H2O = C3H8 + 5 O2
+	-llnl_gamma	3.0		# thermo.com.V8.R6+.tdat
+	log_k		-363.088
+	-analytic	-8.04e2 1.877 0 0 0 -1.33e-3
+#	Range		0-350
+	-Vm		10.768 17.6785 -0.5878 -3.5097 -0.165
+#	Extrapol	supcrt92
+#	Ref		SH90
+
+H+ + HCO3- + H2O = CH3OH + 1.5 O2
+	-llnl_gamma	3.0		# EQ3/6 data0.sup
+	log_k		-117.9046
+	-analytic	-262.5446137 6.159125942e-1 0 0 0 -4.375362728e-4
+#	Range		0-350
+	-Vm		6.9383 5.5146 11.4018 -3.0069 -0.14760
+#	Extrapol	supcrt92
+#	Ref		SH90
+
+H2O + 2 HCO3- + 2 H+ = CH3CH2OH + 3 O2
+	-llnl_gamma	3.0		# EQ3/6 data0.sup
+	log_k		-224.1415
+	-analytic	-423.8 0.989 -10003 0 0 -6.93e-4
+#	Range		0-350
+	-Vm		9.2333 9.9581 12.1445 -3.1906 -0.2037
+#	Extrapol	supcrt92
+#	Ref		SH90
+
+HCO3- + H+ = CH2O + O2
+	-llnl_gamma	3.0		# EQ3/6 data0.sup
+	log_k		-86.57248
+	-analytic	-17.3 0.0404 -24072 0 0 -6.57e-6
+#	Range		0-350
+	-Vm		5.3113 5.3139 3.3901 -2.9986 -0.3984
+#	Extrapol	supcrt92
+#	Ref		SS93
+
+2 CH3COOH + Ca+2 = Ca(CH3COO)2 + 2 H+
+	-llnl_gamma	3.0    
+	log_k		-7.3814
+	-delta_H	-2.7196		kJ/mol
+#	deltafH		-362.65		kcal/mol
+	-analytic	-1.0320e1 4.0012e-3 -3.6281e3 2.4421 7.0175e5
+#	Range		0-350
+	-Vm		12.9911 23.9379 -3.6556 -3.7685 -0.03
+#	Extrapol	supcrt92
+#	Ref		SK93
+ 
+Ca+2 + CH3COOH = CaCH3COO+ + H+
+	-llnl_gamma	4.0    
+	log_k		-3.8263
+	-delta_H	1.17152		kJ/mol
+#	deltafH		-245.62		kcal/mol
+	-analytic	-8.8826 3.1672e-3 -1.0764e3 2.0526 2.3599e5
+#	Range		0-350
+	-Vm		5.9002 6.6232 3.1505 -3.0527 0.36360
+#	Extrapol	supcrt92
+#	Ref		SK93
+
+HCO3- + Ca+2 = CaCO3 + H+
+	-llnl_gamma	3.0    
+	log_k		-7.0017
+	-delta_H	30.5767		kJ/mol
+#	deltafH		-287.39		kcal/mol
+	-analytic	2.3045e2 5.5350e-2 -8.5056e3 -9.1096e1 -1.3279e2
+#	Range		0-350
+	-Vm		-0.3907 -8.7325 9.1753 -2.4179 -0.038
+#	Extrapol	supcrt92
+#	Ref		SSH97
+
+Cl- + Ca+2 = CaCl+
+	-llnl_gamma	4.0    
+	log_k		-0.6956
+	-delta_H	2.02087		kJ/mol
+#	deltafH		-169.25		kcal/mol
+	-analytic	8.1498e1 3.8387e-2 -1.3763e3 -3.5968e1 -2.1501e1
+#	Range		0-350
+	-Vm		2.7148 -1.1497 6.1949 -2.7314 0.48620
+#	Extrapol	supcrt92
+#	Ref		SSH97 differ by 0.3 log K at 0C, 1.2 log K at 300C
+
+2 Cl- + Ca+2 = CaCl2
+	-llnl_gamma	3.0    
+	log_k		-0.6436
+	-delta_H	-5.8325		kJ/mol
+#	deltafH		-211.06		kcal/mol
+	-analytic	1.8178e2 7.6910e-2 -3.1088e3 -7.8760e1 -4.8563e1
+#	Range		0-350
+	-Vm		6.2187 7.4058 2.8322 -3.0851 -0.038
+#	Extrapol	supcrt92
+#	Ref		SSH97
+ 
+SO4-2 + Ca+2 = CaSO4
+	-llnl_gamma	3.0    
+	log_k		2.1111
+	-delta_H	5.4392		kJ/mol
+#	deltafH		-345.9		kcal/mol
+	-analytic	2.8618e2 8.4084e-2 -7.6880e3 -1.1449e2 -1.2005e2
+#	Range		0-350
+	-Vm		2.7910 -.9666 6.1300 -2.7390 -.0010 # phreeqc.dat, SSH97
+#	Extrapol	supcrt92
+#	Ref		SSH97
+
+2 CH3COOH + Co+2 = Co(CH3COO)2 + 2 H+
+	-llnl_gamma	3.0    
+	log_k		-7.1468
+	-delta_H	-22.4262	kJ/mol
+#	deltafH		-251.46		kcal/mol
+	-analytic	-2.0661e1 2.9014e-3 -2.2146e3 5.1702 6.4968e5
+#	Range		0-350
+	-Vm		11.9141 21.312 -2.6321 -3.6599 3.49629
+#	Extrapol	supcrt92
+#	Ref		SK93
+
+3 CH3COOH + Co+2 = Co(CH3COO)3- + 3 H+
+	-llnl_gamma	4.0    
+	log_k		-11.281
+	-delta_H	-48.2415	kJ/mol
+#	deltafH		-373.73		kcal/mol
+	-analytic	6.3384e1 -4.0669e-3 -1.4715e4 -1.9518e1 2.1524e6
+#	Range		0-350
+	-Vm		20.3474 41.8989 -10.7127 -4.5110 1.47140
+#	Extrapol	supcrt92
+#	Ref		SK93
+
+Co+2 + CH3COOH = CoCH3COO+ + H+
+	-llnl_gamma	4.0    
+	log_k		-3.2985
+	-delta_H	-8.70272	kJ/mol
+#	deltafH		-132.08		kcal/mol
+	-analytic	-5.4858 1.9147e-3 -1.1292e3 9.0555e-1 2.8223e5
+#	Range		0-350
+	-Vm		5.0294 4.4992 3.9806 -2.9649 0.64720
+#	Extrapol	supcrt92
+#	Ref		SK93
+
+Co+2 + Cl- = CoCl+
+	-llnl_gamma	4.0    
+	log_k		0.1547
+	-delta_H	1.71962		kJ/mol
+#	deltafH		-53.422		kcal/mol
+	-analytic	1.5234e2 5.6958e-2 -3.3258e3 -6.3849e1 -5.1942e1
+#	Range		0-350
+	-Vm	1.8028 -3.3766 7.0702 -2.6394 0.71910
+#	Extrapol	supcrt92, 64cri/cob
+#	Ref		SSW+97, 74nau/ryz match
+ 
+2 H+ + 2 CrO4-2 = Cr2O7-2 + H2O
+	-llnl_gamma	4.0    
+	log_k		14.5192
+	-delta_H	-13.8783	kJ/mol
+#	deltafH		-356.2		kcal/mol
+	-analytic	1.3749e2 6.5773e-2 -7.9472e2 -5.6525e1 -1.2441e1
+#	Range		0-350
+	-Vm		12.4303 22.568 -3.1161 -3.7119 2.12160
+#	Extrapol	supcrt92
+#	Ref		SSW+97, SH88
+
+2 CH3COOH + Cu+2 = Cu(CH3COO)2 + 2 H+
+	-llnl_gamma	3.0    
+	log_k		-5.8824
+	-delta_H	-25.899		kJ/mol
+#	deltafH		-222.69		kcal/mol
+	-analytic	-2.6689e1 1.8048e-3 -1.8244e3 7.7008 6.5408e5
+#	Range		0-350
+	-Vm		11.8801 21.2264 -2.5925 -3.6564 -0.03
+#	Extrapol	supcrt92
+#	Ref		SK93
+
+2 CH3COOH + Cu+ = Cu(CH3COO)2- + 2 H+
+	-llnl_gamma	4.0    
+	log_k		-9.2139
+	-delta_H	-19.5476	kJ/mol
+#	deltafH		-219.74		kcal/mol
+	-analytic	-3.2712e2 -5.9087e-2 1.1386e4 1.2017e2 1.7777e2
+#	Range		0-350
+	-Vm		15.0715 29.0205 -5.6592 -3.9786 1.06910
+#	Extrapol	supcrt92
+#	Ref		SK93
+
+3 CH3COOH + Cu+2 = Cu(CH3COO)3- + 3 H+
+	-llnl_gamma	4.0    
+	log_k		-9.3788
+	-delta_H	-53.2205	kJ/mol
+#	deltafH		-345.32		kcal/mol
+	-analytic	3.9475e1 -6.2867e-3 -1.3233e4 -1.0643e1 2.1121e6
+#	Range		0-350
+	-Vm		20.2654 41.7019 -10.6422 -4.5029 1.3408
+#	Extrapol	supcrt92
+#	Ref		SK93
+ 
+Cu+ + CH3COOH = CuCH3COO + H+
+	-llnl_gamma	3.0    
+	log_k		-4.4274
+	-delta_H	-4.19237	kJ/mol
+#	deltafH		-99.97		kcal/mol
+	-analytic	6.3784 -4.5464e-4 -1.9995e3 -2.8359 2.7224e5
+#	Range		0-350
+	-Vm		7.3009 10.0483 1.7946 -3.1943 -0.03
+#	Extrapol	supcrt92
+#	Ref		SK93
+
+Cu+2 + CH3COOH = CuCH3COO+ + H+
+	-llnl_gamma	4.0    
+	log_k		-2.5252
+	-delta_H	-11.3805	kJ/mol
+#	deltafH		-103.12		kcal/mol
+	-analytic	-1.4930e1 5.1278e-4 -3.4874e2 4.3605 2.3504e5
+#	Range		0-350
+	-Vm		4.9722 4.362 4.029 -2.9592 0.56810
+#	Extrapol	supcrt92
+#	Ref		SK93
+
+2 CH3COOH + Eu+3 = Eu(CH3COO)2+ + 2 H+
+	-llnl_gamma	4.0    
+	log_k		-4.6912
+	-delta_H	-28.3257	kJ/mol
+#	deltafH		-383.67		kcal/mol
+	-analytic	-2.7589e1 1.5772e-3 -1.1008e3 7.9899 5.6652e5
+#	Range		0-350
+	-Vm		9.3029 14.9307 -0.1123 -3.3961 0.7384
+#	Extrapol	supcrt92
+#	Ref		SK93
+
+3 CH3COOH + Eu+3 = Eu(CH3COO)3 + 3 H+
+	-llnl_gamma	3.0    
+	log_k		-7.9824
+	-delta_H	-47.3629	kJ/mol
+#	deltafH		-504.32		kcal/mol
+	-analytic	-3.7470e1 1.9276e-3 -1.0318e3 9.7078 7.4558e5
+#	Range		0-350
+	-Vm		16.6413 32.8512 -7.1605 -4.137 -0.03
+#	Extrapol	supcrt92
+#	Ref		SK93
+ 
+Eu+3 + CH3COOH = EuCH3COO+2 + H+
+	-llnl_gamma	4.5    
+	log_k		-1.9571
+	-delta_H	-14.5603	kJ/mol
+#	deltafH		-264.28		kcal/mol
+	-analytic	-1.5090e1 1.0352e-3 -6.4435e2 4.6225 3.1649e5
+#	Range		0-350
+	-Vm		2.75 -1.0666 6.169 -2.7348 1.5269
+#	Extrapol	supcrt92
+#	Ref		SK93
+
+HCO3- + Eu+3 = EuCO3+ + H+
+	-llnl_gamma	4.0    
+	log_k		-2.4057
+	-delta_H	90.7844		kJ/mol
+#	deltafH		-287.9		kcal/mol # OBIGT: -311.27 kcal/mol HSS95
+	-analytic	2.3548e2 5.3819e-2 -6.9908e3 -9.3137e1 -1.0915e2
+#	Range		0-350
+	-Vm		-0.9842 -10.1779 9.7343 -2.3581 1.2465
+#	Extrapol	supcrt92
+#	Ref		HSS95
+
+Eu+2 + Cl- = EuCl+
+	-llnl_gamma	4.0    
+	log_k		0.3819
+	-delta_H	8.50607		kJ/mol
+#	deltafH		-164		kcal/mol
+	-analytic	6.8695e1 3.7619e-2 -1.0809e3 -3.0665e1 -1.6887e1
+#	Range		0-350
+	-Vm		5.1742 4.8499 3.8487 -2.9794 0.2557
+#	Extrapol	supcrt92
+#	Ref		HSS95
+
+Eu+3 + Cl- = EuCl+2
+	-llnl_gamma	4.5    
+	log_k		0.3086
+	-delta_H	13.9453		kJ/mol
+#	deltafH		-181.3		kcal/mol
+	-analytic	7.9275e1 3.7878e-2 -1.7895e3 -3.4041e1 -2.7947e1
+#	Range		0-350
+	-Vm		-0.3777 -8.6968 9.1514 -2.4194 1.4671
+#	Extrapol	supcrt92
+#	Ref		HSS95
+
+2 Cl- + Eu+3 = EuCl2+
+	-llnl_gamma	4.0    
+	log_k		-0.0425
+	-delta_H	18.6857		kJ/mol
+#	deltafH		-220.1		kcal/mol # OBIGT: -204.6 kcal/mol HSS95
+	-analytic	2.1758e2 8.0336e-2 -5.5499e3 -9.0087e1 -8.6665e1
+#	Range		0-350
+	-Vm		9.1152 14.474 0.0641 -3.3773 -0.03
+#	Extrapol	supcrt92
+#	Ref		HSS95
+
+3 Cl- + Eu+3 = EuCl3
+	-llnl_gamma	3.0    
+	log_k		-0.4669
+	-delta_H	11.2926		kJ/mol
+#	deltafH		-261.8		kcal/mol
+	-analytic	4.2075e2 1.2890e-1 -1.1288e4 -1.7043e2 -1.7627e2
+#	Range		0-350
+	-Vm		6.2132 7.3881 2.8493 -3.0843 -0.03
+#	Extrapol	supcrt92
+#	Ref		HSS95
+
+3 Cl- + Eu+2 = EuCl3-
+	-llnl_gamma	4.0    
+	log_k		2.0253
+	-delta_H	-3.76978	kJ/mol
+#	deltafH		-246.8		kcal/mol
+	-analytic	1.1546e1 6.4683e-2 3.7299e3 -1.6672e1 5.8196e1
+#	Range		0-350
+	-Vm		13.946 26.2721 -4.579 -3.865 0.9527
+#	Extrapol	supcrt92
+#	Ref		HSS95
+
+4 Cl- + Eu+3 = EuCl4-
+	-llnl_gamma	4.0    
+	log_k		-0.8913
+	-delta_H	-9.90771	kJ/mol
+#	deltafH		-306.8		kcal/mol
+	-analytic	4.8122e2 1.3081e-1 -1.2950e4 -1.9302e2 -2.0222e2
+#	Range		0-350
+	-Vm		10.9946 19.066 -1.7473 -3.5671 1.787
+#	Extrapol	supcrt92
+#	Ref		HSS95
+
+4 Cl- + Eu+2 = EuCl4-2
+	-llnl_gamma	4.0    
+	log_k		2.8470
+	-delta_H	-19.9493	kJ/mol
+#	deltafH		-290.6		kcal/mol
+	-analytic	-1.2842e2 5.0789e-2 9.8815e3 3.3565e1 1.5423e2
+#	Range		0-350
+	-Vm		19.473 39.7656 -9.8784 -4.4228 2.4755
+#	Extrapol	supcrt92
+#	Ref		HSS95
+
+HPO4-2 + H+ + Eu+3 = EuH2PO4+2
+	-llnl_gamma	4.5    
+	log_k		9.4484
+	-delta_H	-17.0916	kJ/mol
+#	deltafH		-457.6		kcal/mol
+	-analytic	1.0873e2 6.3416e-2 2.7202e2 -4.8113e1 4.2122
+#	Range		0-350
+	-Vm		1.4946 -4.1236 7.3517 -2.6084 1.5372
+#	Extrapol	supcrt92
+#	Ref		HSS95
+
+HCO3- + Eu+3 = EuHCO3+2
+	-llnl_gamma	4.5    
+	log_k		1.6258
+	-delta_H	8.77803		kJ/mol
+#	deltafH		-307.5		kcal/mol
+	-analytic	3.9266e1 3.1608e-2 -9.8731e1 -1.8875e1 -1.5524
+#	Range		0-350
+	-Vm		0.4928 -6.572 8.3198 -2.5072 1.286
+#	Extrapol	supcrt92
+#	Ref		HSS95
+
+NO3- + Eu+3 = EuNO3+2
+	-llnl_gamma	4.5    
+	log_k		0.8745
+	-delta_H	-32.0955	kJ/mol
+#	deltafH		-201.8		kcal/mol
+	-analytic	1.7398e1 2.5467e-2 2.2683e3 -1.2810e1 3.5389e1
+#	Range		0-350
+	-Vm		1.2198 -4.7951 7.6178 -2.5807 1.6556
+#	Extrapol	supcrt92
+#	Ref		HSS95
+
+H2O + Eu+3 = EuO+ + 2 H+
+	-llnl_gamma	4.0    
+	log_k		-16.337
+	-delta_H	110.947		kJ/mol
+#	deltafH		-186.5		kcal/mol # OBIGT: -177.81 kcal/mol HSS95
+	-analytic	1.8876e2 3.0194e-2 -1.3836e4 -6.7770e1 -2.1595e2
+#	Range		0-350
+	-Vm		2.7458 -1.0743 6.1663 -2.7345 0.4322
+#	Extrapol	supcrt92
+#	Ref		HSS95
+
+2 H2O + Eu+3 = EuO2- + 4 H+
+	-llnl_gamma	4.0    
+	log_k		-34.5066
+	-delta_H	281.307		kJ/mol
+#	deltafH		-214.1		kcal/mol # OBIGT: -219.06 kcal/mol HSS95
+	-analytic	7.5244e1 3.7089e-4 -1.3587e4 -2.3859e1 -4.6713e5
+#	Range		0-350
+	-Vm		4.8468 4.0541 4.1548 -2.9465 1.1424
+#	Extrapol	supcrt92
+#	Ref		HSS95
+
+2 H2O + Eu+3 = EuO2H + 3 H+
+	-llnl_gamma	3.0    
+	log_k		-25.4173
+	-delta_H	222.313		kJ/mol
+#	deltafH		-228.2		kcal/mol
+	-analytic	3.6754e2 5.3868e-2 -2.4034e4 -1.3272e2 -3.7514e2
+#	Range		0-350
+	-Vm		4.8064 3.954 4.1968 -2.9424 -0.03
+#	Extrapol	supcrt92
+#	Ref		HSS95
+ 
+H2O + Eu+3 = EuOH+2 + H+
+	-llnl_gamma	4.5    
+	log_k		-7.9075
+	-delta_H	78.0065		kJ/mol
+#	deltafH		-194.373	kcal/mol
+	-analytic	6.7691e1 1.2066e-2 -6.1871e3 -2.3617e1 -9.6563e1
+#	Range		0-350
+	-Vm		2.6569 -1.2969 6.2659 -2.7253 1.1815
+#	Extrapol	supcrt92
+#	Ref		HSS95
+ 
+SO4-2 + Eu+3 = EuSO4+
+	-llnl_gamma	4.0    
+	log_k		3.6430
+	-delta_H	62.3416		kJ/mol
+#	deltafH		-347.2		kcal/mol # OBIGT: -357.2 kcal/mol HSS95
+	-analytic	3.0587e2 8.6208e-2 -9.0387e3 -1.2026e2 -1.4113e2
+#	Range		0-350
+	-Vm		1.4399 -4.2627 7.4184 -2.6027 0.779
+#	Extrapol	supcrt92
+#	Ref		HSS95
+
+2 CH3COOH + Fe+2 = Fe(CH3COO)2 + 2 H+
+	-llnl_gamma	3.0    
+	log_k		-7.0295
+	-delta_H	-20.2924	kJ/mol
+#	deltafH		-259.1		kcal/mol
+	-analytic	-2.9862e1 1.3901e-3 -1.6908e3 8.6283 6.0125e5
+#	Range		0-350
+	-Vm		12.1698 21.937 -2.8791 -3.6858 -0.038
+#	Extrapol	supcrt92
+#	Ref		SSH97, SK93
+ 
+Fe+2 + CH3COOH = FeCH3COO+ + H+
+	-llnl_gamma	4.0    
+	log_k		-3.4671
+	-delta_H	-3.80744	kJ/mol
+#	deltafH		-139.06		kcal/mol
+	-analytic	-1.3781e1 9.6253e-4 -7.5310e2 4.0135 2.3416e5
+#	Range		0-350
+	-Vm		5.2246 4.9785 3.7863 -2.9848 0.57560
+#	Extrapol	supcrt92
+#	Ref		SSH97, SK93
+
+Fe+2 + Cl- = FeCl+
+	-llnl_gamma	4.0    
+	log_k		-0.1605
+	-delta_H	3.02503		kJ/mol
+#	deltafH		-61.26		kcal/mol
+	-analytic	8.2435e1 3.7755e-2 -1.4765e3 -3.5918e1 -2.3064e1
+#	Range		0-350
+	-Vm		2.1468 -2.5367 6.7401 -2.6741 0.7003
+#	Extrapol	supcrt92
+#	Ref		SSH97
+
+Fe+3 + Cl- = FeCl+2
+	-llnl_gamma	4.5    
+	log_k		-0.8108
+	-delta_H	36.6421		kJ/mol
+#	deltafH		-180.018	kJ/mol
+	-analytic	1.6186e2 5.9436e-2 -5.1913e3 -6.5852e1 -8.1053e1
+#	Range		0-350
+	-Vm		-0.7164 -9.5277 9.4878 -2.3851 0.17013 # SSH97
+#	Extrapol	supcrt92, 64cri/cob
+#	Ref		SSH97, WEP+82 differ by 2.7 log K at 0C, 1.2 log K at 300C
+
+2 Cl- + Fe+2 = FeCl2
+	-llnl_gamma	3.0    
+	log_k		-2.4541
+	-delta_H	6.46846		kJ/mol
+#	deltafH		-100.37		kcal/mol
+	-analytic	1.9171e2 7.8070e-2 -4.1048e3 -8.2292e1 -6.4108e1
+#	Range		0-350
+	-Vm		5.5057 5.665 3.5164 -3.0131 -0.038
+#	Extrapol	supcrt92
+#	Ref		SSH97 differ by 7.2 log K at 0C, 3.2 log K at 300C !! flag
+ 
+H2O + Fe+2 = FeOH+ + H+
+	-llnl_gamma	4.0    
+	log_k		-9.5
+	-analytic	1.706e-1 0 -2.883e3
+#	Range		0-350
+	-Vm		-0.2561 -8.4039 9.0457 -2.4315 0.7003
+#	Extrapol	supcrt92
+#	Ref		SSW+97, Marion+03,08 match
+ 
+H2O + Fe+3 = FeOH+2 + H+
+	-llnl_gamma	4.5    
+	log_k		-2.19
+#	deltafH		-0		kcal/mol
+	-analytic	5.300 0 -2.272e3
+#	Range		0-350
+	-Vm		-1.1562 -10.6009 9.9077 -2.3407 1.43820
+#	Extrapol	supcrt92
+#	Ref		SSW+97, Marion+08 match
+ 
+2 CH3COOH + Gd+3 = Gd(CH3COO)2+ + 2 H+
+	-llnl_gamma	4.0    
+	log_k		-4.9625
+	-delta_H	-22.3426	kJ/mol
+#	deltafH		-401.74		kcal/mol
+	-analytic	-4.3124e1 1.2995e-4 -4.3494e2 1.3677e1 5.1224e5
+#	Range		0-350
+	-Vm		9.4165 15.2134 -0.2342 -3.4078 0.6223
+#	Extrapol	supcrt92
+#	Ref		SK93
+
+3 CH3COOH + Gd+3 = Gd(CH3COO)3 + 3 H+
+	-llnl_gamma	3.0    
+	log_k		-8.3489
+	-delta_H	-37.9907	kJ/mol
+#	deltafH		-521.58		kcal/mol
+	-analytic	-8.8296e1 -5.0939e-3 1.2268e3 2.8513e1 6.0745e5
+#	Range		0-350
+	-Vm		16.8116 33.2662 -7.3215 -4.1541 -0.03
+#	Extrapol	supcrt92
+#	Ref		SK93
+  
+Gd+3 + CH3COOH = GdCH3COO+2 + H+
+	-llnl_gamma	4.5    
+	log_k		-2.1037
+	-delta_H	-11.7152	kJ/mol
+#	deltafH		-283.1		kcal/mol
+	-analytic	-1.4118e1 1.6660e-3 -7.5206e2 4.2614 3.1187e5
+#	Range		0-350
+	-Vm		2.8605 -0.7945 6.0567 -2.7461 1.4477
+#	Extrapol	supcrt92
+#	Ref		SK93
+
+HCO3- + Gd+3 = GdCO3+ + H+
+	-llnl_gamma	4.0    
+	log_k		-2.479
+	-delta_H	89.9476		kJ/mol
+#	deltafH		-307.6		kcal/mol # OBIGT: -330.22 kcal/mol HSS95
+	-analytic	2.3628e2 5.4100e-2 -7.0746e3 -9.3413e1 -1.1046e2
+#	Range		0-350
+	-Vm		-0.953 -10.1036 9.7095 -2.3612 1.1729
+#	Extrapol	supcrt92
+#	Ref		HSS95
+
+Gd+3 + Cl- = GdCl+2
+	-llnl_gamma	4.5    
+	log_k		0.3086
+	-delta_H	14.7821		kJ/mol
+#	deltafH		-200.6		kcal/mol
+	-analytic	8.0750e1 3.8524e-2 -1.8591e3 -3.4621e1 -2.9034e1
+#	Range		0-350
+	-Vm		-0.263 -8.417 9.0425 -2.4309 1.4006
+#	Extrapol	supcrt92
+#	Ref		HSS95
+
+2 Cl- + Gd+3 = GdCl2+
+	-llnl_gamma	4.0    
+	log_k		-0.0425
+	-delta_H	21.1961		kJ/mol
+#	deltafH		-239		kcal/mol
+	-analytic	2.1754e2 8.0996e-2 -5.6121e3 -9.0067e1 -8.7635e1
+#	Range		0-350
+	-Vm		2.8492 -0.8272 6.0803 -2.7447 0.6305
+#	Extrapol	supcrt92
+#	Ref		HSS95
+
+3 Cl- + Gd+3 = GdCl3
+	-llnl_gamma	3.0    
+	log_k		-0.4669
+	-delta_H	15.895		kJ/mol
+#	deltafH		-280.2		kcal/mol
+	-analytic	4.1398e2 1.2829e-1 -1.1230e4 -1.6770e2 -1.7535e2
+#	Range		0-350
+	-Vm		6.3836 7.8028 2.6888 -3.1015 -0.03
+#	Extrapol	supcrt92
+#	Ref		HSS95
+
+4 Cl- + Gd+3 = GdCl4-
+	-llnl_gamma	4.0    
+	log_k		-0.8913
+	-delta_H	-1.53971	kJ/mol
+#	deltafH		-324.3		kcal/mol
+	-analytic	4.7684e2 1.3157e-1 -1.3068e4 -1.9118e2 -2.0405e2
+#	Range		0-350
+	-Vm		11.1317 19.3995 -1.8761 -3.5809 1.631
+#	Extrapol	supcrt92
+#	Ref		HSS95
+
+HPO4-2 + H+ + Gd+3 = GdH2PO4+2
+	-llnl_gamma	4.5    
+	log_k		9.4484
+	-delta_H	-14.9996	kJ/mol
+#	deltafH		-476.6		kcal/mol
+	-analytic	1.1058e2 6.4124e-2 1.3451e2 -4.8758e1 2.0660
+#	Range		0-350
+	-Vm		1.6048 -3.8632 7.2686 -2.6192 1.4574
+#	Extrapol	supcrt92
+#	Ref		HSS95
+
+HCO3- + Gd+3 = GdHCO3+2
+	-llnl_gamma	4.5    
+	log_k		1.6991
+	-delta_H	10.0332		kJ/mol
+#	deltafH		-326.7		kcal/mol
+	-analytic	4.1973e1 3.2521e-2 -2.3475e2 -1.9864e1 -3.6757
+#	Range		0-350
+	-Vm		0.6026 -6.3043 8.2153 -2.5183 1.2048
+#	Extrapol	supcrt92
+#	Ref		HSS95
+ 
+NO3- + Gd+3 = GdNO3+2
+	-llnl_gamma	4.5    
+	log_k		0.4347
+	-delta_H	-25.8195	kJ/mol
+#	deltafH		-219.8		kcal/mol
+	-analytic	2.0253e1 2.6372e-2 1.8785e3 -1.3723e1 2.9306e1
+#	Range		0-350
+	-Vm		1.3205 -4.5535 7.5323 -2.5907 1.5475
+#	Extrapol	supcrt92
+#	Ref		HSS95
+
+H2O + Gd+3 = GdO+ + 2 H+
+	-llnl_gamma	4.0    
+	log_k		-16.337
+	-delta_H	113.039		kJ/mol
+#	deltafH		-205.5		kcal/mol # OBIGT: -196.63 kcal/mol HSS95
+	-analytic	2.0599e2 3.2521e-2 -1.4547e4 -7.4048e1 -2.2705e2
+#	Range		0-350
+	-Vm		2.8425 -0.8409 6.0801 -2.7441 0.3539
+#	Extrapol	supcrt92
+#	Ref		HSS95
+
+2 H2O + Gd+3 = GdO2- + 4 H+
+	-llnl_gamma	4.0    
+	log_k		-34.4333
+	-delta_H	283.817		kJ/mol
+#	deltafH		-233		kcal/mol # OBIGT: -237.73 kcal/mol HSS95
+	-analytic	1.2067e2 6.6276e-3 -1.5531e4 -4.0448e1 -4.3587e5
+#	Range		0-350
+	-Vm		5.0344 4.5111 3.9769 -2.9654 1.0495 -1
+#	Extrapol	supcrt92
+#	Ref		HSS95
+
+2 H2O + Gd+3 = GdO2H + 3 H+
+	-llnl_gamma	3.0    
+	log_k		-25.2707
+	-delta_H	224.405		kJ/mol
+#	deltafH		-247.2		kcal/mol
+	-analytic	3.6324e2 4.7938e-2 -2.4275e4 -1.2988e2 -3.7889e2
+#	Range		0-350
+	-Vm		5.0117 4.4582 3.9917 -2.9632 -0.03
+#	Extrapol	supcrt92
+#	Ref		HSS95
+
+H2O + Gd+3 = GdOH+2 + H+
+	-llnl_gamma	4.5    
+	log_k		-7.9075
+	-delta_H	79.9855		kJ/mol
+#	deltafH		-213.4		kcal/mol # OBIGT: 212.9 kcal/mol HSS95
+	-analytic	8.3265e1 1.4153e-2 -6.8229e3 -2.9301e1 -1.0649e2
+#	Range		0-350
+	-Vm		2.7389 -1.0936 6.1786 -2.7337 1.1
+#	Extrapol	supcrt92
+#	Ref		HSS95
+ 
+SO4-2 + Gd+3 = GdSO4+
+	-llnl_gamma	4.0    
+	log_k		-3.687
+	-delta_H	20.0832		kJ/mol
+#	deltafH		-376.8		kcal/mol
+	-analytic	3.0783e2 8.6798e-2 -1.1246e4 -1.2109e2 -1.7557e2
+	#analytic	3.18e2 7.5e-2 -1.12e4 -1.21e2 -1.76e2
+#	Range		0-350
+	-Vm		1.4776 -4.1705 7.3822 -2.6065 0.7287
+#	Extrapol	supcrt92
+#	Ref		HSS95 differ by 7 log K at 0C, 3.7 log K at 300C !! flag
+ 
+2 HPO4-2 + 2 H+ = H2P2O7-2 + H2O
+	-llnl_gamma	4.0    
+	log_k		12.0709
+	-delta_H	19.7192		kJ/mol
+#	deltafH		-544.6		kcal/mol
+	-analytic	1.4825e2 6.7021e-2 -2.8329e3 -5.9251e1 -4.4248e1
+#	Range		0-350
+	-Vm		9.0963 14.4299 0.076 -3.3754 2.62180
+#	Extrapol	supcrt92
+#	Ref		SSW+97, SH88
+ 
+HPO4-2 + H+ = H2PO4-
+	-llnl_gamma	4.0    
+	log_k		7.2054
+	-delta_H	-4.20492	kJ/mol
+#	deltafH		-309.82		kcal/mol
+	-analytic	8.2149e1 3.4077e-2 -1.0431e3 -3.2970e1 -1.6301e1
+#	Range		0-350
+	-Vm		6.4875 8.0594 2.5823 -3.1122 1.3003
+#	Extrapol	supcrt92
+#	Ref		SH88
+
+3 H+ + 2 HPO4-2 = H3P2O7- + H2O
+	-llnl_gamma	4.0    
+	log_k		14.4165
+	-delta_H	21.8112		kJ/mol
+#	deltafH		-544.1		kcal/mol
+	-analytic	2.3157e2 1.0161e-1 -4.3723e3 -9.4050e1 -6.8295e1
+#	Range		0-350
+	-Vm		9.1292 14.5122 0.0398 -3.3788 0.8568
+#	Extrapol	supcrt92
+#	Ref		SSW+97, SH88
+
+2 H+ + HPO4-2 = H3PO4
+	-llnl_gamma	3.0    
+	log_k		9.3751
+	-delta_H	3.74468		kJ/mol
+#	deltafH		-307.92		kcal/mol
+	-analytic	1.8380e2 6.7320e-2 -3.7792e3 -7.3463e1 -5.9025e1
+#	Range		0-350
+	-Vm		8.2727 12.4182 0.8691 -3.2924 -0.22
+#	Extrapol	supcrt92
+#	Ref		SHS89
+ 
+4 H+ + 2 HPO4-2 = H4P2O7 + H2O
+	-llnl_gamma	3.0    
+	log_k		15.9263
+	-delta_H	29.7226		kJ/mol
+#	deltafH		-2268.6		kJ/mol
+	-analytic	6.9026e2 2.4309e-1 -1.6165e4 -2.7989e2 -2.7475e2
+#	Range		0-350
+	-Vm		9.2975 14.9199 -0.113 -3.3957 -0.62920
+#	Extrapol	supcrt92, 69hel
+#	Ref		SSW+97, WEP+82
+ 
+3 H2O + Al+3 = Al(OH)3 + 3 H+
+	-llnl_gamma	3.0    
+	log_k		-16.4329
+	-delta_H	144.704		kJ/mol
+#	deltafH		-230.73		kcal/mol
+	-analytic	4.2012e1 1.9980e-2 -7.7847e3 -1.5470e1 -1.2149e2
+#	Range		0-350
+	-Vm		3.5338 0.8485 5.4132 -2.8140 -0.03
+#	Extrapol	supcrt92
+#	Ref		SSW+97, 95pok/hel
+ 
+H+ + CN- = HCN
+	-llnl_gamma	3.0    
+	log_k		9.2359
+	-delta_H	-43.5136	kJ/mol
+#	deltafH		25.6		kcal/mol
+	-analytic	1.0536e1 2.3105e-2 3.3038e3 -7.7786 5.1550e1
+#	Range		0-350
+	-Vm		8.0083 11.7705 1.1286 -3.2655 -0.1113
+#	Extrapol	supcrt92
+#	Ref		SM93
+
+H+ + Cl- = HCl
+	-llnl_gamma	3.0    
+	log_k		-0.67
+#	deltafH		-0		kcal/mol
+	-analytic	4.1893e2 1.1103e-1 -1.1784e4 -1.6697e2 -1.8400e2
+#	Range		0-350
+	-Vm		1.2547 -4.7177 7.6043 -2.5840 -0.7
+#	Extrapol	supcrt92, ?
+#	Ref		MS97, 87rua/sew match
+ 
+H+ + CrO4-2 = HCrO4-
+	-llnl_gamma	4.0    
+	log_k		6.4944
+	-delta_H	2.9288		kJ/mol
+#	deltafH		-209.9		kcal/mol
+	-analytic	4.4944e1 3.2740e-2 1.8400e2 -1.9722e1 2.8578
+#	Range		0-350
+	-Vm		8.2211 12.2925 0.9174 -3.2871 0.923
+#	Extrapol	supcrt92
+#	Ref		SSW+97, SH88
+
+NO2- + H+ = HNO2
+	-llnl_gamma	3.0    
+	log_k		3.2206
+	-delta_H	-14.782		kJ/mol
+#	deltafH		-119.382	kJ/mol
+	-analytic	1.9653 -1.1603e-4 0 0 1.1569e5
+#	Range		0-350
+	-Vm		5.9151 6.659 3.1378 -3.0542 -0.1507
+#	Extrapol	supcrt92, 69hel
+#	Ref		SSW+97, WEP+82 match
+
+NO3- + H+ = HNO3
+	-llnl_gamma	3.0    
+	log_k		-1.3025
+	-delta_H	16.8155		kJ/mol
+#	deltafH		-45.41		kcal/mol
+	-analytic	9.9744e1 3.4866e-2 -3.0975e3 -4.0830e1 -4.8363e1
+#	Range		0-350
+	-Vm		7.1623 9.7063 1.9367 -3.1802 -0.3066
+#	Extrapol	supcrt92
+#	Ref		SSW+97, SHS89
+
+2 HPO4-2 + H+ = HP2O7-3 + H2O
+	-llnl_gamma	4.0    
+	log_k		5.4498
+	-delta_H	23.3326		kJ/mol
+#	deltafH		-2274.99	kJ/mol
+	-analytic	3.9159e2 1.5438e-1 -8.7071e3 -1.6283e2 -1.3598e2
+#	Range		0-350
+	-Vm		8.3302 12.5558 0.8208 -3.2980 4.647
+#	Extrapol	supcrt92, 64cri/cob
+#	Ref		SSW+97, WEP+82 differ by 0 log K at 0C, 4.7 log K at 300C
+ 
+SO3-2 + H+ = HSO3-
+	-llnl_gamma	4.0    
+	log_k		7.2054
+	-delta_H	9.33032		kJ/mol
+#	deltafH		-149.67		kcal/mol
+	-analytic	5.5899e1 3.3623e-2 -5.0120e2 -2.3040e1 -7.8373
+#	Range		0-350
+	-Vm		6.7014 8.5816 2.3771 -0.31338 1.1233
+#	Extrapol	supcrt92
+#	Ref		SH88
+
+SO4-2 + H+ = HSO4-
+	-llnl_gamma	4.0    
+	log_k		1.9791
+	-delta_H	20.5016		kJ/mol
+#	deltafH		-212.5		kcal/mol
+	-analytic	4.9619e1 3.0368e-2 -1.1558e3 -2.1335e1 -1.8051e1
+#	Range		0-350
+	-Vm		8.2 9.2590  2.1108  -3.1618 1.1748  0 -0.3 15 0 1 # APP14
+#	Extrapol	supcrt92
+#	Ref		SH88
+
+SiO2 + H2O = HSiO3- + H+
+	-llnl_gamma	4.0    
+	log_k		-9.9525
+	-delta_H	25.991		kJ/mol
+#	deltafH		-271.88		kcal/mol
+	-analytic	6.4211e1 -2.4872e-2 -1.2707e4 -1.4681e1 1.0853e6
+#	Range		0-350
+	-Vm		2.9735 -0.5158 5.9467 -2.7575 1.5511
+#	Extrapol	supcrt92
+#	Ref		SSH97
+ 
+2 CH3COOH + K+ = K(CH3COO)2- + 2 H+
+	-llnl_gamma	4.0    
+	log_k		-10.2914
+	-delta_H	-1.79912	kJ/mol
+#	deltafH		-292.9		kcal/mol
+	-analytic	-2.3036e2 -4.6369e-2 7.0305e3 8.4997e1 1.0977e2
+#	Range		0-350
+	-Vm		17.8481 35.7984 -8.3193 -4.2588 0.7097
+#	Extrapol	supcrt92
+#	Ref		SK93
+
+K+ + CH3COOH = KCH3COO + H+
+	-llnl_gamma	3.0    
+	log_k		-5.0211
+	-delta_H	4.8116		kJ/mol
+#	deltafH		-175.22		kcal/mol
+	-analytic	-2.6676e-1 -3.2675e-3 -1.7143e3 -7.1907e-3 1.7726e5
+#	Range		0-350
+	-Vm		17.8481 35.7984 -8.3193 -4.2588 0.7097
+#	Extrapol	supcrt92
+#	Ref		SK93
+
+K+ + Cl- = KCl
+	-llnl_gamma	3.0    
+	log_k		-1.4946
+	-delta_H	14.1963		kJ/mol
+#	deltafH		-96.81		kcal/mol
+	-analytic	1.3650e2 3.8405e-2 -4.4014e3 -5.4421e1 -6.8721e1
+#	Range		0-350
+	-Vm		6.9932 9.297 2.0889 -3.1633 -0.038
+#	Extrapol	supcrt92
+#	Ref		SSH97 
+ 
+SO4-2 + K+ + H+ = KHSO4
+	-llnl_gamma	3.0    
+	log_k		0.8136
+	-delta_H	29.8319		kJ/mol
+#	deltafH		-270.54		kcal/mol
+	-analytic	1.2620e2 5.7349e-2 -3.3670e3 -5.3003e1 -5.2576e1
+#	Range		0-350
+	-Vm		9.1226 14.4964 0.0453 -3.3782 -0.001
+#	Extrapol	supcrt92
+#	Ref		SSH97
+
+SO4-2 + K+ = KSO4-
+	-llnl_gamma	4.0    
+	log_k		0.8796
+	-delta_H	2.88696		kJ/mol
+#	deltafH		-276.98		kcal/mol
+	-analytic	9.9073e1 3.7817e-2 -2.1628e3 -4.1297e1 -3.3779e1
+#	Range		0-350
+	-Vm		6.8 7.06 3.0 -2.07 1.1 0 0 0 0 1 # APP14
+#	Extrapol	supcrt92
+#	Ref		SSH97
+
+2 CH3COOH + Li+ = Li(CH3COO)2- + 2 H+
+	-llnl_gamma	4.0    
+	log_k		-9.2674
+	-delta_H	-24.7609	kJ/mol
+#	deltafH		-304.67		kcal/mol
+	-analytic	-3.3702e2 -6.0849e-2 1.1952e4 1.2359e2 1.8659e2
+#	Range		0-350
+	-Vm		16.3412 32.1211 -6.8785 -4.1068 1.2422
+#	Extrapol	supcrt92
+#	Ref		SK93
+
+Li+ + CH3COOH = LiCH3COO + H+
+	-llnl_gamma	3.0    
+	log_k		-4.4589
+	-delta_H	-6.64419	kJ/mol
+#	deltafH		-184.24		kcal/mol
+	-analytic	-3.8391 -7.3938e-4 -1.0829e3 3.4134e-1 2.1318e5
+#	Range		0-350
+	-Vm		8.388 12.6976 0.7639 -3.3038 -0.03
+#	Extrapol	supcrt92
+#	Ref		SK93
+
+Li+ + Cl- = LiCl
+	-llnl_gamma	3.0    
+	log_k		-1.5115
+	-delta_H	3.36812		kJ/mol
+#	deltafH		-105.68		kcal/mol
+	-analytic	1.2484e2 4.1941e-2 -3.2439e3 -5.1708e1 -5.0655e1
+#	Range		0-350
+	-Vm		5.5837 5.8554 3.4416 -3.021 -0.038
+#	Extrapol	supcrt92
+#	Ref		SSH97
+
+2 CH3COOH + Mg+2 = Mg(CH3COO)2 + 2 H+
+	-llnl_gamma	3.0    
+	log_k		-7.473
+	-delta_H	-23.8195	kJ/mol
+#	deltafH		-349.26		kcal/mol
+	-analytic	-4.3954e1 -3.1842e-4 -1.2033e3 1.3556e1 6.3058e5
+#	Range		0-350
+	-Vm		12.3982 22.4898 -3.0853 -3.7086 -0.03
+#	Extrapol	supcrt92
+#	Ref		SK93
+ 
+Mg+2 + CH3COOH = MgCH3COO+ + H+
+	-llnl_gamma	4.0    
+	log_k		-3.4781
+	-delta_H	-8.42239	kJ/mol
+#	deltafH		-229.48		kcal/mol
+	-analytic	-2.3548e1 -1.6071e-3 -4.2228e2 7.7009 2.5981e5
+#	Range		0-350
+	-Vm		5.4981 5.6424 3.5341 -3.0122 0.7483
+#	Extrapol	supcrt92
+#	Ref		SK93
+
+Mg+2 + Cl- = MgCl+
+	-llnl_gamma	4.0    
+	log_k		-0.1349
+	-delta_H	-0.58576	kJ/mol
+#	deltafH		-151.44		kcal/mol
+	-analytic	4.3363e1 3.2858e-2 1.1878e2 -2.1688e1 1.8403
+#	Range		0-350
+	-Vm		2.223 -2.3505 6.6669 -2.6818 0.84490
+#	Extrapol	supcrt92
+#	Ref		SSH97
+
+SO4-2 + Mg+2 = MgSO4
+	-llnl_gamma	3.0    
+	log_k		2.4117
+	-delta_H	19.6051		kJ/mol
+#	deltafH		-1355.96	kJ/mol
+	-analytic	1.7994e2 6.4715e-2 -4.7314e3 -7.3123e1 -8.0408e1
+#	Range		0-350
+	-Vm		2.4 -0.97 6.1 -2.74 # APP14
+#	Extrapol	supcrt92, 69hel
+#	Ref		MS97, 82mar/smi match
+
+2 CH3COOH + Mn+2 = Mn(CH3COO)2 + 2 H+
+	-llnl_gamma	3.0    
+	log_k		-7.4547
+	-delta_H	-11.4893	kJ/mol
+#	deltafH		-287.67		kcal/mol
+	-analytic	-9.0558e-1 5.9656e-3 -4.3531e3 -1.1063 8.0323e5
+#	Range		0-350
+	-Vm		13.1542 24.3405 -3.8236 -3.7851 -0.03
+#	Extrapol	supcrt92
+#	Ref		SK93
+
+3 CH3COOH + Mn+2 = Mn(CH3COO)3- + 3 H+
+	-llnl_gamma	4.0    
+	log_k		-11.8747
+	-delta_H	-30.3591	kJ/mol
+#	deltafH		-408.28		kcal/mol
+	-analytic	-3.8531 -9.9140e-3 -1.2065e4 5.1424 2.0175e6
+#	Range		0-350
+	-Vm		21.6217 45.0124 -11.9409 -4.6397 1.15360
+#	Extrapol	supcrt92
+#	Ref		SK93
+
+Mn+2 + CH3COOH = MnCH3COO+ + H+
+	-llnl_gamma	4.0    
+	log_k		-3.5404
+	-delta_H	-3.07942	kJ/mol
+#	deltafH		-169.56		kcal/mol
+	-analytic	-1.4061e1 1.8149e-3 -8.6438e2 4.0354 2.5831e5
+#	Range		0-350
+	-Vm		6.0776 7.057 2.9786 -3.0706 0.4555
+#	Extrapol	supcrt92
+#	Ref		SK93
+ 
+Mn+2 + Cl- = MnCl+
+	-llnl_gamma	4.0    
+	log_k		0.3013
+	-delta_H	18.3134		kJ/mol
+#	deltafH		-88.28		kcal/mol
+	-analytic	8.7072e1 4.0361e-2 -2.1786e3 -3.6966e1 -3.4022e1
+#	Range		0-350
+	-Vm		7.25 -1.08 -25.8 -2.73 3.99 5 0 0 0 1 # APP14
+#	Extrapol	supcrt92
+#	Ref		SSH97
+
+1.5 H2O + 1.25 O2 + Mn+2 = MnO4- + 3 H+
+	-llnl_gamma	3.5    
+	log_k		-20.2963
+	-delta_H	123.112		kJ/mol
+#	deltafH		-129.4		kcal/mol
+	-analytic	1.8544e1 -1.7618e-2 -6.7332e3 -3.3193 -2.4924e5
+#	Range		0-350
+	-Vm		7.8248 11.3277 1.2912 -3.2472 0.9248
+#	Extrapol	supcrt92
+#	Ref		SSW+97, SH88
+
+SO4-2 + Mn+2 = MnSO4
+	-llnl_gamma	3.0    
+	log_k		2.3529
+	-delta_H	14.1168		kJ/mol
+#	deltafH		-266.75		kcal/mol
+	-analytic	2.9448e2 8.5294e-2 -8.1366e3 -1.1729e2 -1.2705e2
+#	Range		0-350
+	-Vm		-1.31 -1.83 62.3 -2.7 # APP14
+#	Extrapol	supcrt92
+#	Ref		SSH97
+ 
+2 CH3COOH + NH3 = NH4(CH3COO)2- + H+
+	-llnl_gamma	4.0    
+	log_k		-0.1928
+	-delta_H	-56.735		kJ/mol
+#	deltafH		-265.2		kcal/mol
+	-analytic	3.7137e1 -1.2242e-2 -8.4764e3 -8.4308 1.3883e6
+#	Range		0-350
+	-Vm		19.3685 39.509 -9.7736 -4.4122 0.6495
+#	Extrapol	supcrt92
+#	Ref		SK93
+
+NH3 + H+ = NH4+
+	-llnl_gamma	2.5    
+	log_k		9.2410
+	-delta_H	-51.9234	kJ/mol
+#	deltafH		-31.85		kcal/mol
+	-analytic	-1.4527e1 -5.0518e-3 3.0447e3 6.0865 4.7515e1
+#	Range		0-350
+	-Vm		3.8763 2.3448 8.5605 -2.8759 0.1502
+#	Extrapol	supcrt92
+#	Ref		SH88
+
+NH3 + CH3COOH = NH4CH3COO
+	-llnl_gamma	3.0    
+	log_k		4.6964
+	-delta_H	-48.911		kJ/mol
+#	deltafH		-147.23		kcal/mol
+	-analytic	1.4104e1 -4.3664e-3 -1.0746e3 -3.6999 4.1428e5
+#	Range		0-350
+	-Vm		11.2849 19.7719 -2.0187 -3.5963 -0.03
+#	Extrapol	supcrt92
+#	Ref		SK93
+ 
+2 CH3COOH + Na+ = Na(CH3COO)2- + 2 H+
+	-llnl_gamma	4.0    
+	log_k		-9.9989
+	-delta_H	-11.5771	kJ/mol
+#	deltafH		-292.4		kcal/mol
+	-analytic	-2.9232e2 -5.5708e-2 9.6601e3 1.0772e2 1.5082e2
+#	Range		0-350
+	-Vm		16.2062 31.7884 -6.7416 -4.0930 0.9633
+#	Extrapol	supcrt92
+#	Ref		SK93
+
+Na+ + CH3COOH = NaCH3COO + H+
+	-llnl_gamma	3.0    
+	log_k		-4.8606
+	-delta_H	-0.029288	kJ/mol
+#	deltafH		-173.54		kcal/mol
+	-analytic	6.4833 -1.8739e-3 -2.0902e3 -2.6121 2.3990e5
+#	Range		0-350
+	-Vm		8.3514 12.6125 0.7884 -3.3003 -0.03
+#	Extrapol	supcrt92
+#	Ref		SK93
+
+Na+ + Cl- = NaCl
+	-llnl_gamma	3.0    
+	log_k		-0.777
+	-delta_H	5.21326		kJ/mol
+#	deltafH		-96.12		kcal/mol
+	-analytic	1.1398e2 3.6386e-2 -3.0847e3 -4.6571e1 -4.8167e1
+#	Range		0-350
+	-Vm		5.0364 4.5189 3.9669 -2.9658 -0.038
+#	Extrapol	supcrt92
+#	Ref		SSH97
+
+SiO2 + Na+ + H2O = NaHSiO3 + H+
+	-llnl_gamma	3.0    
+	log_k		-8.304
+	-delta_H	11.6524		kJ/mol
+#	deltafH		-332.74		kcal/mol
+	-analytic	3.6045e1 -9.0411e-3 -6.6605e3 -1.0447e1 5.8415e5
+#	Range		0-350
+	-Vm		3.4928 0.75 5.4483 -2.8100 -0.038
+#	Extrapol	supcrt92
+#	Ref		SSH97
+
+Na+ + H2O = NaOH + H+
+	-llnl_gamma	3.0    
+	log_k		-14.7948
+	-delta_H	53.6514		kJ/mol
+#	deltafH		-112.927	kcal/mol
+	-analytic	8.7326e1 2.3555e-2 -5.4770e3 -3.6678e1 -8.5489e1
+#	Range		0-350
+	-Vm		2.2338 -2.3287 6.6683 -2.6826 -0.03
+#	Extrapol	supcrt92
+#	Ref		SSW+97, 95pok/hel match
+
+2 CH3COOH + Ni+2 = Ni(CH3COO)2 + 2 H+
+	-llnl_gamma	3.0    
+	log_k		-7.1908
+	-delta_H	-25.8571	kJ/mol
+#	deltafH		-251.28		kcal/mol
+	-analytic	-2.9660e1 1.0643e-3 -1.0060e3 7.9358 5.2562e5
+#	Range		0-350
+	-Vm		11.1327 19.4031 -1.8801 -3.5810 -0.03
+#	Extrapol	supcrt92
+#	Ref		SK93
+
+3 CH3COOH + Ni+2 = Ni(CH3COO)3- + 3 H+
+	-llnl_gamma	4.0    
+	log_k		-11.3543
+	-delta_H	-53.6807	kJ/mol
+#	deltafH		-374.03		kcal/mol
+	-analytic	5.0850e1 -8.2435e-3 -1.3049e4 -1.5410e1 1.9704e6
+#	Range		0-350
+	-Vm		19.5212 39.8827 -9.9226 -4.4277 0.1603
+#	Extrapol	supcrt92
+#	Ref		SK93
+
+Ni+2 + CH3COOH = NiCH3COO+ + H+
+	-llnl_gamma	4.0    
+	log_k		-3.3278
+	-delta_H	-10.2508	kJ/mol
+#	deltafH		-131.45		kcal/mol
+	-analytic	-3.3110 1.6895e-3 -1.0556e3 2.7168e-2 2.6350e5
+#	Range		0-350
+	-Vm		4.3556 2.8512 4.6343 -2.8968 0.7287
+#	Extrapol	supcrt92
+#	Ref		SK93
+
+Ni+2 + Cl- = NiCl+
+	-llnl_gamma	4.0    
+	log_k		-0.9962
+	-delta_H	5.99567		kJ/mol
+#	deltafH		-51.4		kcal/mol
+	-analytic	9.5370e1 3.8521e-2 -2.1746e3 -4.0629e1 -3.3961e1
+#	Range		0-350
+	-Vm		1.1319 -5.0147 7.714 -2.5716 0.8111
+#	Extrapol	supcrt92
+#	Ref		SSH97
+
+H2O = OH- + H+
+	-llnl_gamma	3.5    
+	log_k		-13.9951
+	-delta_H	55.8146		kJ/mol
+#	deltafH		-54.977		kcal/mol
+	-analytic	-6.7506e1 -3.0619e-2 -1.9901e3 2.8004e1 -3.1033e1
+#	Range		0-350
+	-Vm		-9.66 28.5 80.0 -22.9 1.89 0 1.09 0 0 1 # APP14
+#	Extrapol	supcrt92
+#	Ref		SH88
+
+2 HPO4-2 = P2O7-4 + H2O
+	-llnl_gamma	4.0    
+	log_k		-3.7463
+	-delta_H	27.2256		kJ/mol
+#	deltafH		-2271.1		kJ/mol
+	-analytic	4.0885e2 1.3243e-1 -1.1373e4 -1.6727e2 -1.7758e2
+#	Range		0-350
+	-Vm		7.0687 9.4773 2.0273 -3.1707 6.9069
+#	Extrapol	supcrt92, 64cri/cob
+#	Ref		SSW+97, WEP+82 differ by 0.1 log K at 0C, 7 log K at 350C !! flag
+ 
+HPO4-2 = PO4-3 + H+
+	-llnl_gamma	4.0    
+	log_k		-12.3218
+	-delta_H	14.7068		kJ/mol
+#	deltafH		-305.3		kcal/mol
+	-analytic	-7.6170e1 -3.3574e-2 1.3405e2 2.9658e1 2.1140
+#	Range		0-350
+	-Vm		-0.5258 -9.0576 9.2927 -2.4045 5.61140
+#	Extrapol	supcrt92
+#	Ref		SSW+97, SH88
+ 
+2 H+ + 2 SO3-2 = S2O5-2 + H2O
+	-llnl_gamma	4.0    
+	log_k		9.5934
+#	deltafH		-0		kcal/mol
+	-analytic	0.12262e3 0.62883e-1 -0.18005e4 -0.50798e2 -0.28132e2
+#	Range		0-350
+	-Vm		7.3618 10.1945 1.7414 -3.2003 2.8343 # SSW+97
+#	Extrapol	supcrt92
+#	Ref		SSW+97, SH88
+
+2 H+ + SO3-2 = SO2 + H2O
+	-llnl_gamma	3.0    
+	log_k		9.0656
+	-delta_H	26.7316		kJ/mol
+#	deltafH		-77.194		kcal/mol
+	-analytic	9.4048e1 6.2127e-2 -1.1072e3 -4.0310e1 -1.7305e1
+#	Range		0-350
+	-Vm		6.9502 9.189 2.1383 -3.1589 -0.0559
+#	Extrapol	supcrt92
+#	Ref		SHS89
+
+2 CH3COOH + Sc+3 = Sc(CH3COO)2+ + 2 H+
+	-llnl_gamma	4.0    
+	log_k		-3.7237
+	-delta_H	-43.1789	kJ/mol
+#	deltafH		-389.32		kcal/mol
+	-analytic	-4.1862e1 -3.9443e-5 2.1444e2 1.2616e1 5.5442e5
+#	Range		0-350
+	-Vm		9.2794 14.8737 -0.0899 -3.3938 0.9706
+#	Extrapol	supcrt92
+#	Ref		SK93
+
+3 CH3COOH + Sc+3 = Sc(CH3COO)3 + 3 H+
+	-llnl_gamma	3.0    
+	log_k		-6.6777
+	-delta_H	-70.0402	kJ/mol
+#	deltafH		-511.84		kcal/mol
+	-analytic	-5.2525e1 1.6181e-3 7.5022e2 1.3988e1 7.3540e5
+#	Range		0-350
+	-Vm		16.5277 32.5748 -7.0539 -4.1255 -0.03
+#	Extrapol	supcrt92
+#	Ref		SK93
+
+Sc+3 + CH3COOH = ScCH3COO+2 + H+
+	-llnl_gamma	4.5    
+	log_k		-1.4294
+	-delta_H	-21.7568	kJ/mol
+#	deltafH		-268.1		kcal/mol
+	-analytic	-2.3400e1 1.3144e-4 1.1125e2 7.3527 3.0025e5
+#	Range		0-350
+	-Vm		2.7175 -1.1437 6.1937 -2.7316 1.7013
+#	Extrapol	supcrt92
+#	Ref		SK93
+
+2 CH3COOH + Sm+3 = Sm(CH3COO)2+ + 2 H+
+	-llnl_gamma	4.0    
+	log_k		-4.7132
+	-delta_H	-25.5224	kJ/mol
+#	deltafH		-403.5		kcal/mol
+	-analytic	-1.4192e1 2.1732e-3 -1.0267e3 2.9516 4.4389e5
+#	Range		0-350
+	-Vm		9.159 14.5839 0.0138 -3.3818 0.6644
+#	Extrapol	supcrt92
+#	Ref		SK93
+
+3 CH3COOH + Sm+3 = Sm(CH3COO)3 + 3 H+
+	-llnl_gamma	3.0    
+	log_k		-7.8798
+	-delta_H	-43.5554	kJ/mol
+#	deltafH		-523.91		kcal/mol
+	-analytic	-2.0765e1 1.1047e-3 -5.1181e2 3.4797 5.0618e5
+#	Range		0-350
+	-Vm		16.5088 32.5307 -7.0412 -4.1237 -0.03
+#	Extrapol	supcrt92
+#	Ref		SK93
+ 
+Sm+3 + CH3COOH = SmCH3COO+2 + H+
+	-llnl_gamma	4.5    
+	log_k		-1.9205
+	-delta_H	-13.598		kJ/mol
+#	deltafH		-284.55		kcal/mol
+	-analytic	-1.1734e1 1.0889e-3 -5.1061e2 3.3317 2.6395e5
+#	Range		0-350
+	-Vm		2.6264 -1.3667 6.2827 -2.7224 1.4769
+#	Extrapol	supcrt92
+#	Ref		SK93
+
+Sm+3 + HCO3- = SmCO3+ + H+
+	-llnl_gamma	4.0    
+	log_k		-2.479
+	-delta_H	89.1108		kJ/mol
+#	deltafH		-308.8		kcal/mol # OBIGT: -331.34 kcal/mol HSS95
+	-analytic	2.3486e2 5.3703e-2 -7.0193e3 -9.2863e1 -1.0960e2
+#	Range		0-350
+	-Vm		-1.0455 -10.3293 9.798 -2.3519 1.1907
+#	Extrapol	supcrt92
+#	Ref		HSS95
+
+Sm+3 + Cl- = SmCl+2
+	-llnl_gamma	4.5    
+	log_k		0.3086
+	-delta_H	14.3637		kJ/mol
+#	deltafH		-201.7		kcal/mol
+	-analytic	9.4972e1 3.9428e-2 -2.4198e3 -3.9718e1 -3.7787e1
+#	Range		0-350
+	-Vm		-0.5006 -8.9988 9.2743 -2.4069 1.4192
+#	Extrapol	supcrt92
+#	Ref		HSS95
+
+2 Cl- + Sm+3 = SmCl2+
+	-llnl_gamma	4.0    
+	log_k		-0.0425
+	-delta_H	19.9409		kJ/mol
+#	deltafH		-240.3		kcal/mol
+	-analytic	2.5872e2 8.4154e-2 -7.2061e3 -1.0493e2 -1.1252e2
+#	Range		0-350
+	-Vm		2.5888 -1.4617 6.3276 -2.7185 0.6644
+#	Extrapol	supcrt92
+#	Ref		HSS95
+
+3 Cl- + Sm+3 = SmCl3
+	-llnl_gamma	3.0    
+	log_k		-0.3936
+	-delta_H	13.803		kJ/mol
+#	deltafH		-281.7		kcal/mol
+	-analytic	4.9535e2 1.3520e-1 -1.4325e4 -1.9720e2 -2.2367e2
+#	Range		0-350
+	-Vm		6.0808 7.0673 2.9692 -3.0711 -0.03
+#	Extrapol	supcrt92
+#	Ref		HSS95
+
+4 Cl- + Sm+3 = SmCl4-
+	-llnl_gamma	4.0    
+	log_k		-0.818
+	-delta_H	-5.30531	kJ/mol
+#	deltafH		-326.2		kcal/mol
+	-analytic	6.0562e2 1.4212e-1 -1.7982e4 -2.3782e2 -2.8077e2
+#	Range		0-350
+	-Vm		10.8148 18.6261 -1.5732 -3.5489 1.6917
+#	Extrapol	supcrt92
+#	Ref		HSS95
+
+Sm+3 + HPO4-2 + H+ = SmH2PO4+2
+	-llnl_gamma	4.5    
+	log_k		9.4484
+	-delta_H	-15.8364	kJ/mol
+#	deltafH		-477.8		kcal/mol
+	-analytic	1.2451e2 6.4959e-2 -3.9576e2 -5.3772e1 -6.2124
+#	Range		0-350
+	-Vm		1.3708 -4.4295 7.4801 -2.5958 1.4867
+#	Extrapol	supcrt92
+#	Ref		HSS95
+
+Sm+3 + HCO3- = SmHCO3+2
+	-llnl_gamma	4.5    
+	log_k		1.7724
+	-delta_H	9.19643		kJ/mol
+#	deltafH		-327.9		kcal/mol
+	-analytic	5.5520e1 3.3265e-2 -7.3142e2 -2.4727e1 -1.1430e1
+#	Range		0-350
+	-Vm		0.3694 -6.8727 8.4365 -2.4948 1.2366
+#	Extrapol	supcrt92
+#	Ref		HSS95
+
+Sm+3 + NO3- = SmNO3+2
+	-llnl_gamma	4.5    
+	log_k		0.8012
+	-delta_H	-29.1667	kJ/mol
+#	deltafH		-221.6		kcal/mol
+	-analytic	3.3782e1 2.7125e-2 1.5091e3 -1.8632e1 2.3537e1
+#	Range		0-350
+	-Vm		1.0908 -5.1124 7.7478 -2.5676 1.5897
+#	Extrapol	supcrt92
+#	Ref		HSS95
+
+Sm+3 + H2O = SmO+ + 2 H+
+	-llnl_gamma	4.0    
+	log_k		-16.4837
+	-delta_H	113.039		kJ/mol
+#	deltafH		-206.5		kcal/mol # OBIGT: -197.63 kcal/mol HSS95
+	-analytic	1.8554e2 3.0198e-2 -1.3791e4 -6.6588e1 -2.1526e2
+#	Range		0-350
+	-Vm		2.8115 -0.9157 6.1076 -2.741 0.3837
+#	Extrapol	supcrt92
+#	Ref		HSS95
+
+2 H2O + Sm+3 = SmO2- + 4 H+
+	-llnl_gamma	4.0    
+	log_k		-35.0197
+	-delta_H	285.909		kJ/mol
+#	deltafH		-233.5		kcal/mol # OBIGT: -238.22 kcal/mol HSS95
+	-analytic	1.3508e1 -8.3384e-3 -1.0325e4 -1.5506 -6.7392e5
+#	Range		0-350
+	-Vm		4.9642 4.3393 4.0456 -2.9583 1.0848
+#	Extrapol	supcrt92
+#	Ref		HSS95
+
+2 H2O + Sm+3 = SmO2H + 3 H+
+	-llnl_gamma	3.0    
+	log_k		-25.9304
+	-delta_H	226.497		kJ/mol
+#	deltafH		-247.7		kcal/mol
+	-analytic	3.6882e2 5.3761e-2 -2.4317e4 -1.3305e2 -3.7956e2
+#	Range		0-350
+	-Vm		4.9296 4.2552 4.0768 -2.9548 -0.03
+#	Extrapol	supcrt92
+#	Ref		HSS95
+
+Sm+3 + H2O = SmOH+2 + H+
+	-llnl_gamma	4.5    
+	log_k		-7.9808
+	-delta_H	79.1487		kJ/mol
+#	deltafH		-214.6		kcal/mol # OBIGT: -213.97 kcal/mol HSS95
+	-analytic	6.3793e1 1.1977e-2 -6.0852e3 -2.2198e1 -9.4972e1
+#	Range		0-350
+	-Vm		2.7076 -1.1676 6.2027 -2.7306 1.1289
+#	Extrapol	supcrt92
+#	Ref		HSS95
+
+Sm+3 + SO4-2 = SmSO4+
+	-llnl_gamma	4.0    
+	log_k		3.6430
+	-delta_H	20.0832		kJ/mol
+#	deltafH		-377.8		kcal/mol
+	-analytic	3.0597e2 8.6258e-2 -9.0231e3 -1.2032e2 -1.4089e2
+#	Range		0-350
+	-Vm		-1.3885 -4.3882 7.4678 -2.5975 0.7483
+#	Extrapol	supcrt92
+#	Ref		HSS95
+ 
+UO2+2 + H2O = UO2OH+ + H+
+	-llnl_gamma	4.0    
+	log_k		-5.2073
+	-delta_H	43.1813		kJ/mol
+#	deltafH		-1261.66	kJ/mol
+	-analytic	3.4387e1 6.0811e-3 -3.3068e3 -1.2252e1 -5.1609e1
+#	Range		0-350
+	-Vm		4.764 3.8529 4.2318 -2.9382 0.4925 # SSB97
+#	Extrapol	supcrt92, 64cri/cob
+#	Ref		SSW+97, 92gre/fug match
+
+2 CH3COOH + Zn+2 = Zn(CH3COO)2 + 2 H+
+	-llnl_gamma	3.0    
+	log_k		-6.062
+	-delta_H	-11.0458	kJ/mol
+#	deltafH		-271.5		kcal/mol
+	-analytic	-2.2038e1 2.6133e-3 -2.7652e3 6.8501 6.7086e5
+#	Range		0-350
+	-Vm		11.7443 20.8978 -2.4707 -3.6429 -0.038
+#	Extrapol	supcrt92
+#	Ref		SSH97, SK93
+
+3 CH3COOH + Zn+2 = Zn(CH3COO)3- + 3 H+
+	-llnl_gamma	4.0    
+	log_k		-10.0715
+	-delta_H	25.355		kJ/mol
+#	deltafH		-378.9		kcal/mol
+	-analytic	3.5104e1 -6.1568e-3 -1.3379e4 -8.7697 2.0670e6
+#	Range		0-350
+	-Vm		20.0332 41.1373 -10.4257 -4.4796 1.2513
+#	Extrapol	supcrt92
+#	Ref		SSH97, SK93
+   
+Zn+2 + CH3COOH = ZnCH3COO+ + H+
+	-llnl_gamma	4.0    
+	log_k		-3.1519
+	-delta_H	-9.87424	kJ/mol
+#	deltafH		-155.12		kcal/mol
+	-analytic	-7.9367 2.8564e-3 -1.4514e3 2.5010 2.3343e5
+#	Range		0-350
+	-Vm		4.8484 4.06 4.1473 -2.9468 0.41
+#	Extrapol	supcrt92
+#	Ref		SSH97, SK93
+ 
+Zn+2 + Cl- = ZnCl+
+	-llnl_gamma	4.0    
+	log_k		0.1986
+	-delta_H	43.317		kJ/mol
+#	deltafH		-66.24		kcal/mol
+	-analytic	1.1235e2 4.4461e-2 -4.1662e3 -4.5023e1 -6.5042e1
+#	Range		0-350
+	-Vm		14.8 -3.91 -105.7 -2.62 0.203 4 0 0 -5.05e-2 1 # APP14
+#	Extrapol	supcrt92
+#	Ref		SSH97
+
+2 Cl- + Zn+2 = ZnCl2
+	-llnl_gamma	3.0    
+	log_k		0.2507
+	-delta_H	31.1541		kJ/mol
+#	deltafH		-109.08		kcal/mol
+	-analytic	1.7824e2 7.5733e-2 -4.6251e3 -7.4770e1 -7.2224e1
+#	Range		0-350
+	-Vm		-10.1 4.57 241 -2.97 -1e-3 # APP14
+#	Extrapol	supcrt92
+#	Ref		SSH97
+
+3 Cl- + Zn+2 = ZnCl3-
+	-llnl_gamma	4.0    
+	log_k		-0.0198
+	-delta_H	22.5894		kJ/mol
+#	deltafH		-151.06		kcal/mol
+	-analytic	1.3889e2 7.4712e-2 -2.1527e3 -6.2200e1 -3.3633e1
+#	Range		0-350
+	-Vm		0.772 15.5 -0.349 -3.42 1.25 0 -7.77 0 0 1 # APP14
+#	Extrapol	supcrt92
+#	Ref		SSH97
+
+4 Cl- + Zn+2 = ZnCl4-2
+	-llnl_gamma	4.0    
+	log_k		0.8605
+	-delta_H	4.98733		kJ/mol
+#	deltafH		-195.2		kcal/mol
+	-analytic	8.4294e1 7.0021e-2 3.9150e2 -4.2664e1 6.0834
+#	Range		0-300
+	-Vm		28.42 28 -5.26 -3.94 2.67 0 0 0 4.62e-2 1 # APP14
+#	Extrapol	supcrt92
+#	Ref		SSH97?
+ 
+Zn+2 + H2O = ZnOH+ + H+
+	-llnl_gamma	4.0    
+	log_k		-8.96
+#	deltafH		-0		kcal/mol
+	-analytic	-7.8600e-1 -2.9499e-4 -2.8673e3 6.1892e-1 -4.2576e1
+#	Range		25-300
+	-Vm		1.1499 -4.9677 7.6896 -2.5735 0.326
+#	Extrapol	supcrt92, ?
+#	Ref		SSW+97, 87bou/bar differ by 0.8 log K at 0C, 2.7 log K at 300C
+ 
+Zn+2 + SO4-2 = ZnSO4
+	-llnl_gamma	3.0    
+	log_k		2.3062
+	-delta_H	15.277		kJ/mol
+#	deltafH		-1047.71	kJ/mol
+	-analytic	1.3640e2 5.1256e-2 -3.4422e3 -5.5695e1 -5.8501e1
+#	Range		0-200
+	-Vm		2.51 0 18.8 # APP14
+#	Extrapol	69hel
+#	Ref		WEP+82
+
+#---------------------------
+# carbfix.dat additions and changes
+#---------------------------
+
+HS- + H+ = H2S
+	-llnl_gamma	3.0
+	log_k		6.97791 # SS97
+	-analytic	-782.43945 -0.361261 20565.7315 328.67496 0 1.6722e-4 # SS97
+	-Vm		7.81 2.96 -0.46 # phreeqc.dat
+
+2 H2O + Al+3 = Al(OH)2+ + 2 H+
+	-llnl_gamma	4.0
+	log_k		-10.5945 # llnl.dat
+	-analytic	4.4036e+001 2.0168e-002 -5.5455e+003 -1.6987e+001 -8.6545e+001 # llnl.dat
+	-Vm			2.1705 -2.4811 6.7241 -2.6763 0.95700 0 0 0 0 0 # SSW+97 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16
+
+Al+3 + SiO2 + 2 H2O = AlH3SiO4+2 + H+
+	-llnl_gamma	4.5
+	log_k		-2.38 # P+96
+	-analytic	5.241793953846094 0.005624769230769303 -2772.442855034987 0 0 0 # P+96
+	-Vm			0.16 -7.23 8.61 -2.4800 0.88000 # TS01 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16
+
+SO4-2 + Al+3 = AlSO4+
+	-llnl_gamma	4.0
+	log_k		3.17527 # TS01 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16
+	-analytic	-6034.286233487146 -2.009118445366823 225586.09598339273 2388.3098402377414 -8.473342720127227e6 0.000736431615071334 # TS01 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16
+	-Vm			1.833 -3.3057 7.0494 -2.6423 2.4143 # TS01 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16
+
+4 H2O + Na+ + Al+3 = NaAl(OH)4 + 4 H+
+	-llnl_gamma	3.0
+	log_k		-22.9 # TS01 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16
+	-analytic	-319.6003434647659 -0.1452549158200939 2048.487394301387 134.79387929123214 -579779.0987586592 0.00006885771169878286 # TS01 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16
+	-Vm			9.1267 14.3411 0.1121 -3.3719 0 # TS01 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16
+
+Mg+2 + CO3-2 = MgCO3
+	-llnl_gamma	3.0
+	log_k		3.01 # SBS14
+	-analytic	5.5093 -0.00017143 -734.208 0 0 0 # SBS14
+	-Vm			-0.7355 -9.5745 9.5062 -2.3831 -0.038 # SSH97 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16
+
+Mg+2 + HCO3- = MgHCO3+
+	-llnl_gamma	4.0
+	log_k		1.10 # SBS14
+	-analytic	-8.8935 0.01694 1474.786 0 0 0 # SBS14
+	-Vm			3.271 0.206 5.669 -2.7880 0.59900 # SK95 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16
+
+Na+ + CO3-2 = NaCO3-
+	-llnl_gamma	4.0
+	log_k		1.01 # SBS13
+	-analytic	4.1659 0 -941.150 0 0 0 # SBS13
+	-Vm			7.642732 2.993503 2.328077 -2.902751 1.507948 # DEW17 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16
+
+Na+ + HCO3- = NaHCO3
+	-llnl_gamma	3.0
+	log_k		-0.18 # SBS13
+	-analytic	1.8528 0 -606.240 0 0 0 # SBS13
+	-Vm			0.431 # APP14
+
+HCO3- + Ca+2 = CaHCO3+
+	-llnl_gamma	4.0
+	log_k		1.0467 # llnl.dat
+	-analytic	5.5985e+001 3.4639e-002 -3.6972e+002 -2.5864e+001 -5.7859e+000 # llnl.dat
+	-Vm			3.706 1.267 5.252 -2.8310 0.30800 # SK95 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16
+
+Na+ + SO4-2 = NaSO4-
+	-llnl_gamma	4.0
+	log_k		0.702779 # MS97 + CHNOSZ/OBIGT/SUPCRTBL - D08
+	-analytic	-1515.4130255698833 -0.5496881710640973 53009.74446438346 607.5403646933713 -1.7958467164664706e6 0.00021478523226344507 # MS97 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16
+	-Vm			1e-5 16.4 -0.0678 -1.05 4.14 0 6.86 0 0.0242 0.53 # APP14
+
+Fe+3 + 2 H2O = Fe(OH)2+ + 2 H+
+	-llnl_gamma	4.0
+	log_k		-5.6502 # SSW+97 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16
+	-analytic	-311.3248470052558 -0.1252808696431922 9665.364708433648 127.49811415837463 -849396.8730633351 0.00005263379396466626 # SSW+97 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16
+	-Vm			-3.7118 -16.8408 12.3595 -2.0827 0.7191 # SSW+97 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16
+
+Fe+3 + 3 H2O = Fe(OH)3 + 3 H+
+	-llnl_gamma	3.0
+	log_k		-12.0185 # SSW+97 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16
+	-analytic	-741.3725966104283 -0.26505708328056 26205.378230673232 296.5340355414264 -1.972081032472368e6 0.00010032479998977653 # SSW+97 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16
+	-Vm			2.7401 -1.0905 6.1776 -2.7338 -0.03 # SSW+97 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16
+
+Fe+3 + 4 H2O = Fe(OH)4- + 4 H+
+	-llnl_gamma	4.0
+	log_k		-21.6225 # SSW+97 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16
+	-analytic	1533.5014901840032 0.45075510400897445 -69859.23735739749 -593.4694075764281 2.3641904800567343e6 -0.00014964010950998835 # SSW+97 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16
+	-Vm			2.3837 -1.9602 6.5182 -2.6979 1.4662 # SSW+97 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16
+
+2 H2O + Fe+2 = Fe(OH)2 + 2 H+
+	-llnl_gamma	3.0
+	log_k		-20.4049 # SSW+97 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16
+	-analytic	-325.1339790725869 -0.1345716716871417 5315.653600095374 132.16984714439332 -459607.68923879805 0.000057906348553908315 # SSW+97 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16
+	-Vm			-0.5029 -9.0053 9.2791 -2.4066 -0.03 # SSW+97 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16
+
+3 H2O + Fe+2 = Fe(OH)3- + 3 H+
+	-llnl_gamma	4.0
+	log_k		-29.208 # SSW+97 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16
+	-analytic	1906.044327275795 0.5662477247894362 -88119.68431429783 -741.1535184277503 3.7592690582787376e6 -0.0001898657106678743 # SSW+97 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16
+	-Vm			0.6272 -6.244 8.1905 -2.5208 1.8564 # SSW+97 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16
+
+H+ + ClO- = HClO
+	-llnl_gamma	3.0
+	log_k		7.55236 # SSW+97 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16
+	-analytic	-2041.6086043936152 -0.6683042462929405 80422.12116400951 805.7772200117705 -3.2667035060825506e6 0.00024280864184851264 # SSW+97 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16
+	-Vm			5.5927 5.8751 3.4387 -3.0218 -0.1734 # SSW+97 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16
+
+H+ + ClO2- = HClO2
+	-llnl_gamma	3.0
+	log_k		1.98189 # SSW+97 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16
+	-analytic	-2249.8186120868168 -0.7355468012526403 86690.01133768198 887.6588357902062 -3.5397309172713878e6 0.00026672471518723433 # SSW+97 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16
+	-Vm			7.6706 10.9455 1.4527 -3.2314 -0.3415 # SSW+97 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16
+
+H+ + S2O3-- = HS2O3-
+	-llnl_gamma	4.0
+	log_k		1.68836 # SSW+97 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16
+	-analytic	-1611.0948316547294 -0.5495686401519247 59194.43018784251 640.1240524484979 -2.166923306383505e6 0.00020844502892650532 # SSW+97 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16
+	-Vm			6.1964 7.351 2.8549 -3.0828 1.1676 # SSW+97 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16
+
+K+ + H2O = KOH + H+
+	-llnl_gamma	3.0
+	log_k		-14.4386 # SSW+97 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16
+	-analytic	-477.55011247018905 -0.1442523288404146 18222.588641689916 183.69951482387626 -1.2139398662316576e6 0.0000461802984447927 # SSW+97 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16
+	-Vm			3.7938 1.4839 5.1619 -2.8402 -0.03 # SSW+97 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16
+
+
+
+#---------------------------
+# 66 other aqueous species
+#---------------------------
+H2O +  Ba+2 +  B(OH)3  =  BaB(OH)4+ + H+
+        -llnl_gamma           4.0    
+        log_k           -7.8012
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	BaB(OH)4+
+#	Enthalpy of formation:	-0 kcal/mol
+ 
+  HCO3- +  Ba+2  =  BaCO3 + H+
+        -llnl_gamma           3.0    
+        log_k           -7.6834
+	-delta_H	31.5808	kJ/mol	# Calculated enthalpy of reaction	BaCO3
+#	Enthalpy of formation:	-285.85 kcal/mol
+        -analytic 2.1878e+002 5.2368e-002 -8.2472e+003 -8.6644e+001 -1.2875e+002
+#       -Range:  0-300
+
+ Cl- +  Ba+2  =  BaCl+
+        -llnl_gamma           4.0    
+        log_k           -0.4977
+	-delta_H	11.142	kJ/mol	# Calculated enthalpy of reaction	BaCl+
+#	Enthalpy of formation:	-165.77 kcal/mol
+        -analytic 1.1016e+002 4.2325e-002 -2.8039e+003 -4.6010e+001 -4.3785e+001
+#       -Range:  0-300
+
+ F- +  Ba+2  =  BaF+
+        -llnl_gamma           4.0    
+        log_k           -0.1833
+	-delta_H	8.95376	kJ/mol	# Calculated enthalpy of reaction	BaF+
+#	Enthalpy of formation:	-206.51 kcal/mol
+        -analytic 1.0349e+002 4.0336e-002 -2.5195e+003 -4.3334e+001 -3.9346e+001
+#       -Range:  0-300
+
+ NO3- +  Ba+2  =  BaNO3+
+        -llnl_gamma           4.0    
+        log_k           +0.9
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	BaNO3+
+#	Enthalpy of formation:	-0 kcal/mol
+ 
+ H2O +  Ba+2  =  BaOH+ + H+
+        -llnl_gamma           4.0    
+        log_k           -13.47
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	BaOH+
+#	Enthalpy of formation:	-0 kcal/mol
+
+
+Ce+3 + 0.5 H2O  =  Ce+2 + H+ +0.25 O2 
+        -llnl_gamma           4.5    
+        log_k           -83.6754
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Ce+2
+#	Enthalpy of formation:	-0 kcal/mol
+ 
+H+ +  Ce+3 + 0.25 O2  =  Ce+4 +0.5 H2O 
+        -llnl_gamma           5.5    
+        log_k           -7.9154
+	-delta_H	0	      	# Not possible to ca
+	
+2.0 HCO3- +  Ce+3  =  Ce(CO3)2- +2.0 H+
+        -llnl_gamma           4.0    
+        log_k           -8.1576
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Ce(CO3)2-
+#	Enthalpy of formation:	-0 kcal/mol
+ 
+2.0 HPO4-2 +  Ce+3  =  Ce(HPO4)2-
+        -llnl_gamma           4.0    
+        log_k           +8.7000
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Ce(HPO4)2-
+#	Enthalpy of formation:	-0 kcal/mol
+ 
+2.0 H2O +  Ce+4  =  Ce(OH)2+2 +2.0 H+
+        -llnl_gamma           4.5    
+        log_k           +2.0098
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Ce(OH)2+2
+#	Enthalpy of formation:	-0 kcal/mol
+ 
+2.0 HPO4-2 +  Ce+3  =  Ce(PO4)2-3 +2.0 H+
+        -llnl_gamma           4.0    
+        log_k           -6.1437
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Ce(PO4)2-3
+#	Enthalpy of formation:	-0 kcal/mol
+ 
+2.0 H2O + 2.0 Ce+4  =  Ce2(OH)2+6 +2.0 H+
+        -llnl_gamma           6.0    
+        log_k           +3.0098
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Ce2(OH)2+6
+#	Enthalpy of formation:	-0 kcal/mol
+ 
+5.0 H2O + 3.0 Ce+3  =  Ce3(OH)5+4 +5.0 H+
+        -llnl_gamma           5.5    
+        log_k           -33.4754
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Ce3(OH)5+4
+#	Enthalpy of formation:	-0 kcal/mol
+
+HCO3- +  Ce+3  =  CeCO3+ + H+
+        -llnl_gamma           4.0    
+        log_k           -2.9284
+	-delta_H	93.345	kJ/mol	# Calculated enthalpy of reaction	CeCO3+
+#	Enthalpy of formation:	-309.988 kcal/mol
+        -analytic 2.3292e+002 5.3153e-002 -7.1180e+003 -9.2061e+001 -1.1114e+002
+#       -Range:  0-300
+
+Cl- +  Ce+3  =  CeCl+2
+        -llnl_gamma           4.5    
+        log_k           +0.3086
+	-delta_H	14.7821	kJ/mol	# Calculated enthalpy of reaction	CeCl+2
+#	Enthalpy of formation:	-203.8 kcal/mol
+        -analytic 8.3534e+001 3.8166e-002 -2.0058e+003 -3.5504e+001 -3.1324e+001
+#       -Range:  0-300
+
+2.0 Cl- +  Ce+3  =  CeCl2+
+        -llnl_gamma           4.0    
+        log_k           +0.0308
+	-delta_H	20.7777	kJ/mol	# Calculated enthalpy of reaction	CeCl2+
+#	Enthalpy of formation:	-242.3 kcal/mol
+        -analytic 2.3011e+002 8.1428e-002 -6.1292e+003 -9.4468e+001 -9.5708e+001
+#       -Range:  0-300
+
+3.0 Cl- +  Ce+3  =  CeCl3
+        -llnl_gamma           3.0    
+        log_k           -0.3936
+	-delta_H	15.4766	kJ/mol	# Calculated enthalpy of reaction	CeCl3
+#	Enthalpy of formation:	-283.5 kcal/mol
+        -analytic 4.4073e+002 1.2994e-001 -1.2308e+004 -1.7722e+002 -1.9218e+002
+#       -Range:  0-300
+
+4.0 Cl- +  Ce+3  =  CeCl4-
+        -llnl_gamma           4.0    
+        log_k           -0.7447
+	-delta_H	-1.95811	kJ/mol	# Calculated enthalpy of reaction	CeCl4-
+#	Enthalpy of formation:	-327.6 kcal/mol
+        -analytic 5.2230e+002 1.3490e-001 -1.4859e+004 -2.0747e+002 -2.3201e+002
+#       -Range:  0-300
+
+ClO4- +  Ce+3  =  CeClO4+2
+        -llnl_gamma           4.5    
+        log_k           +1.9102
+	-delta_H	-49.0197	kJ/mol	# Calculated enthalpy of reaction	CeClO4+2
+#	Enthalpy of formation:	-210.026 kcal/mol
+        -analytic -1.3609e+001 1.8115e-002 3.9869e+003 -1.3033e+000 6.2215e+001
+#       -Range:  0-300
+
+F- +  Ce+3  =  CeF+2
+        -llnl_gamma           4.5    
+        log_k           +4.2221
+	-delta_H	23.2212	kJ/mol	# Calculated enthalpy of reaction	CeF+2
+#	Enthalpy of formation:	-242 kcal/mol
+        -analytic 1.0303e+002 4.1730e-002 -2.8424e+003 -4.1094e+001 -4.4383e+001
+#       -Range:  0-300
+
+2.0 F- +  Ce+3  =  CeF2+
+        -llnl_gamma           4.0    
+        log_k           +7.2714
+	-delta_H	15.0624	kJ/mol	# Calculated enthalpy of reaction	CeF2+
+#	Enthalpy of formation:	-324.1 kcal/mol
+        -analytic 2.5063e+002 8.5224e-002 -6.2219e+003 -1.0017e+002 -9.7160e+001
+#       -Range:  0-300
+
+3.0 F- +  Ce+3  =  CeF3
+        -llnl_gamma           3.0    
+        log_k           +9.5144
+	-delta_H	-6.0668	kJ/mol	# Calculated enthalpy of reaction	CeF3
+#	Enthalpy of formation:	-409.3 kcal/mol
+        -analytic 4.6919e+002 1.3664e-001 -1.1745e+004 -1.8629e+002 -1.8340e+002
+#       -Range:  0-300
+
+4.0 F- +  Ce+3  =  CeF4-
+        -llnl_gamma           4.0    
+        log_k           +11.3909
+	-delta_H	-45.6056	kJ/mol	# Calculated enthalpy of reaction	CeF4-
+#	Enthalpy of formation:	-498.9 kcal/mol
+        -analytic 5.3522e+002 1.3856e-001 -1.2722e+004 -2.1112e+002 -1.9868e+002
+#       -Range:  0-300
+
+HPO4-2 +  H+ +  Ce+3  =  CeH2PO4+2
+        -llnl_gamma           4.5    
+        log_k           +9.6684
+	-delta_H	-16.2548	kJ/mol	# Calculated enthalpy of reaction	CeH2PO4+2
+#	Enthalpy of formation:	-480.1 kcal/mol
+        -analytic 1.1338e+002 6.3771e-002 5.2908e+001 -4.9649e+001 7.9189e-001
+#       -Range:  0-300
+
+HCO3- +  Ce+3  =  CeHCO3+2
+        -llnl_gamma           4.5    
+        log_k           +1.9190
+	-delta_H	8.77803	kJ/mol	# Calculated enthalpy of reaction	CeHCO3+2
+#	Enthalpy of formation:	-330.2 kcal/mol
+        -analytic 4.4441e+001 3.2077e-002 -3.0714e+002 -2.0622e+001 -4.8060e+000
+#       -Range:  0-300
+
+HPO4-2 +  Ce+3  =  CeHPO4+
+        -llnl_gamma           4.0    
+        log_k           +5.2000
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	CeHPO4+
+#	Enthalpy of formation:	-0 kcal/mol
+
+NO3- +  Ce+3  =  CeNO3+2
+        -llnl_gamma           4.5    
+        log_k           +1.3143
+	-delta_H	-26.6563	kJ/mol	# Calculated enthalpy of reaction	CeNO3+2
+#	Enthalpy of formation:	-223.2 kcal/mol
+        -analytic 2.2772e+001 2.5931e-002 1.9950e+003 -1.4490e+001 3.1124e+001
+#       -Range:  0-300
+
+H2O +  Ce+3  =  CeO+ +2.0 H+
+        -llnl_gamma           4.0    
+        log_k           -16.4103
+	-delta_H	112.202	kJ/mol	# Calculated enthalpy of reaction	CeO+
+#	Enthalpy of formation:	-208.9 kcal/mol
+        -analytic 1.9881e+002 3.1302e-002 -1.4331e+004 -7.1323e+001 -2.2368e+002
+#       -Range:  0-300
+
+2.0 H2O +  Ce+3  =  CeO2- +4.0 H+
+        -llnl_gamma           4.0    
+        log_k           -38.758
+	-delta_H	308.503	kJ/mol	# Calculated enthalpy of reaction	CeO2-
+#	Enthalpy of formation:	-230.3 kcal/mol
+        -analytic 1.0059e+002 3.4824e-003 -1.5873e+004 -3.3056e+001 -4.7656e+005
+#       -Range:  0-300
+
+2.0 H2O +  Ce+3  =  CeO2H +3.0 H+
+        -llnl_gamma           3.0    
+        log_k           -26.1503
+	-delta_H	228.17	kJ/mol	# Calculated enthalpy of reaction	CeO2H
+#	Enthalpy of formation:	-249.5 kcal/mol
+        -analytic 3.5650e+002 4.6708e-002 -2.4320e+004 -1.2731e+002 -3.7959e+002
+#       -Range:  0-300
+
+H2O +  Ce+3  =  CeOH+2 + H+
+        -llnl_gamma           4.5    
+        log_k           -8.4206
+	-delta_H	73.2911	kJ/mol	# Calculated enthalpy of reaction	CeOH+2
+#	Enthalpy of formation:	-218.2 kcal/mol
+        -analytic 7.5809e+001 1.2863e-002 -6.7244e+003 -2.6473e+001 -1.0495e+002
+#       -Range:  0-300
+
+H2O +  Ce+4  =  CeOH+3 + H+
+        -llnl_gamma           5.0    
+        log_k           +3.2049
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	CeOH+3
+#	Enthalpy of formation:	-0 kcal/mol
+ 
+HPO4-2 +  Ce+3  =  CePO4 + H+
+        -llnl_gamma           3.0    
+        log_k           -0.9718
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	CePO4
+#	Enthalpy of formation:	-0 kcal/mol
+ 
+SO4-2 +  Ce+3  =  CeSO4+
+        -llnl_gamma           4.0    
+        log_k           -3.687
+	-delta_H	19.2464	kJ/mol	# Calculated enthalpy of reaction	CeSO4+
+#	Enthalpy of formation:	-380.2 kcal/mol
+        -analytic 3.0156e+002 8.5149e-002 -1.1025e+004 -1.1866e+002 -1.7213e+002
+#       -Range:  0-300	
+
+2.0 H+ +  Pb+2 + 0.5 O2  =  Pb+4 + H2O 
+        -llnl_gamma           5.5    
+        log_k           -14.1802
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Pb+4
+#	Enthalpy of formation:	-0 kcal/mol
+
+2.0 HCO3- +  Pb+2  =  Pb(CO3)2-2 +2.0 H+
+        -llnl_gamma           4.0    
+        log_k           -11.2576
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Pb(CO3)2-2
+#	Enthalpy of formation:	-0 kcal/mol
+ 
+2.0 ClO3- +  Pb+2  =  Pb(ClO3)2
+        -llnl_gamma           3.0    
+        log_k           -0.5133
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Pb(ClO3)2
+#	Enthalpy of formation:	-0 kcal/mol
+ 
+2.0 H2O +  Pb+2  =  Pb(OH)2 +2.0 H+
+        -llnl_gamma           3.0    
+        log_k           -17.0902
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Pb(OH)2
+#	Enthalpy of formation:	-0 kcal/mol
+ 
+3.0 H2O +  Pb+2  =  Pb(OH)3- +3.0 H+
+        -llnl_gamma           4.0    
+        log_k           -28.0852
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Pb(OH)3-
+#	Enthalpy of formation:	-0 kcal/mol
+ 
+2.0 Pb+2 +  H2O  =  Pb2OH+3 + H+
+        -llnl_gamma           5.0    
+        log_k           -6.3951
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Pb2OH+3
+#	Enthalpy of formation:	-0 kcal/mol
+ 
+4.0 H2O + 3.0 Pb+2  =  Pb3(OH)4+2 +4.0 H+
+        -llnl_gamma           4.5    
+        log_k           -23.8803
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Pb3(OH)4+2
+#	Enthalpy of formation:	-0 kcal/mol
+ 
+4.0 Pb+2 + 4.0 H2O  =  Pb4(OH)4+4 +4.0 H+
+        -llnl_gamma           5.5    
+        log_k           -20.8803
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Pb4(OH)4+4
+#	Enthalpy of formation:	-0 kcal/mol
+ 
+8.0 H2O + 6.0 Pb+2  =  Pb6(OH)8+4 +8.0 H+
+        -llnl_gamma           5.5    
+        log_k           -43.5606
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Pb6(OH)8+4
+#	Enthalpy of formation:	-0 kcal/mol
+ 
+
+ Pb+2 +  HCO3-  =  PbCO3 + H+
+        -llnl_gamma           3.0    
+        log_k           -3.7488
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	PbCO3
+#	Enthalpy of formation:	-0 kcal/mol
+ 
+ Pb+2 +  Cl-  =  PbCl+
+        -llnl_gamma           4.0    
+        log_k           +1.4374
+	-delta_H	4.53127	kJ/mol	# Calculated enthalpy of reaction	PbCl+
+#	Enthalpy of formation:	-38.63 kcal/mol
+        -analytic 1.1948e+002 4.3527e-002 -2.7666e+003 -4.9190e+001 -4.3206e+001
+#       -Range:  0-300
+
+2.0 Cl- +  Pb+2  =  PbCl2
+        -llnl_gamma           3.0    
+        log_k           +2.0026
+	-delta_H	8.14206	kJ/mol	# Calculated enthalpy of reaction	PbCl2
+#	Enthalpy of formation:	-77.7 kcal/mol
+        -analytic 2.2537e+002 7.7574e-002 -5.5112e+003 -9.2131e+001 -8.6064e+001
+#       -Range:  0-300
+
+3.0 Cl- +  Pb+2  =  PbCl3-
+        -llnl_gamma           4.0    
+        log_k           +1.6881
+	-delta_H	7.86174	kJ/mol	# Calculated enthalpy of reaction	PbCl3-
+#	Enthalpy of formation:	-117.7 kcal/mol
+        -analytic 2.5254e+002 8.9159e-002 -6.0116e+003 -1.0395e+002 -9.3880e+001
+#       -Range:  0-300
+
+4.0 Cl- +  Pb+2  =  PbCl4-2
+        -llnl_gamma           4.0    
+        log_k           +1.4909
+	-delta_H	-7.18811	kJ/mol	# Calculated enthalpy of reaction	PbCl4-2
+#	Enthalpy of formation:	-161.23 kcal/mol
+        -analytic 1.4048e+002 7.6332e-002 -1.1507e+003 -6.3786e+001 -1.7997e+001
+#       -Range:  0-300
+
+ Pb+2 +  ClO3-  =  PbClO3+
+        -llnl_gamma           4.0    
+        log_k           -0.2208
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	PbClO3+
+#	Enthalpy of formation:	-0 kcal/mol
+ 
+ Pb+2 +  F-  =  PbF+
+        -llnl_gamma           4.0    
+        log_k           +0.8284
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	PbF+
+#	Enthalpy of formation:	-0 kcal/mol
+ 
+2.0 F- +  Pb+2  =  PbF2
+        -llnl_gamma           3.0    
+        log_k           +1.6132
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	PbF2
+#	Enthalpy of formation:	-0 kcal/mol
+ 
+ Pb+2 +  HPO4-2 +  H+  =  PbH2PO4+
+        -llnl_gamma           4.0    
+        log_k           +1.5
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	PbH2PO4+
+#	Enthalpy of formation:	-0 kcal/mol
+ 
+ Pb+2 +  HPO4-2  =  PbHPO4
+        -llnl_gamma           3.0    
+        log_k           +3.1000
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	PbHPO4
+#	Enthalpy of formation:	-0 kcal/mol
+ 
+ Pb+2 +  NO3-  =  PbNO3+
+        -llnl_gamma           4.0    
+        log_k           +1.2271
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	PbNO3+
+#	Enthalpy of formation:	-0 kcal/mol
+ 
+ Pb+2 +  H2O  =  PbOH+ + H+
+        -llnl_gamma           4.0    
+        log_k           -7.6951
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	PbOH+
+#	Enthalpy of formation:	-0 kcal/mol
+ 
+2.0 HPO4-2 +  Pb+2  =  PbP2O7-2 + H2O
+        -llnl_gamma           4.0    
+        log_k           +7.4136
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	PbP2O7-2
+#	Enthalpy of formation:	-0 kcal/mol
+
+1.0 Sr+2 + 1.0 HCO3-  =  SrCO3 +1.0 H+
+        -llnl_gamma           3.0    
+        log_k           -7.4635
+	-delta_H	33.2544	kJ/mol	# Calculated enthalpy of reaction	SrCO3
+#	Enthalpy of formation:	-288.62 kcal/mol
+        -analytic 2.2303e+002 5.2582e-002 -8.4861e+003 -8.7975e+001 -1.3248e+002
+#       -Range:  0-300
+
+1.0 Sr+2 + 1.0 Cl-  =  SrCl+
+        -llnl_gamma           4.0    
+        log_k           -0.2485
+	-delta_H	7.58559	kJ/mol	# Calculated enthalpy of reaction	SrCl+
+#	Enthalpy of formation:	-169.79 kcal/mol
+        -analytic 9.4568e+001 3.9042e-002 -2.1458e+003 -4.0105e+001 -3.3511e+001
+#       -Range:  0-300
+
+1.0 Sr+2 + 1.0 F-  =  SrF+
+        -llnl_gamma           4.0    
+        log_k           +0.1393
+	-delta_H	4.8116	kJ/mol	# Calculated enthalpy of reaction	SrF+
+#	Enthalpy of formation:	-210.67 kcal/mol
+        -analytic 9.0295e+001 3.7609e-002 -1.9012e+003 -3.8379e+001 -2.9693e+001
+#       -Range:  0-300
+
+1.0 Sr+2 + 1.0 HPO4-2 + 1.0 H+  =  SrH2PO4+
+        -llnl_gamma           4.0    
+        log_k           +0.7300
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	SrH2PO4+
+#	Enthalpy of formation:	-0 kcal/mol
+ 
+1.0 Sr+2 + 1.0 HPO4-2  =  SrHPO4
+        -llnl_gamma           3.0    
+        log_k           +2.0600
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	SrHPO4
+#	Enthalpy of formation:	-0 kcal/mol
+ 
+1.0 Sr+2 + 1.0 NO3-  =  SrNO3+
+        -llnl_gamma           4.0    
+        log_k           +0.8000
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	SrNO3+
+#	Enthalpy of formation:	-0 kcal/mol
+ 
+1.0 Sr+2 + 1.0 H2O  =  SrOH+ +1.0 H+
+        -llnl_gamma           4.0    
+        log_k           -13.29
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	SrOH+
+#	Enthalpy of formation:	-0 kcal/mol
+ 
+2.0 HPO4-2 + 1.0 Sr+2  =  SrP2O7-2 +1.0 H2O
+        -llnl_gamma           4.0    
+        log_k           +1.6537
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	SrP2O7-2
+#	Enthalpy of formation:	-0 kcal/mol
+ 
+1.0 Sr+2 + 1.0 SO4-2  =  SrSO4
+        -llnl_gamma           3.0    
+        log_k           +2.3000
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	SrSO4
+#	Enthalpy of formation:	-0 kcal/mol
+
+
+
+PHASES
+
+#------------
+# 375 solids 
+#------------
+
+[(6)(CB)(CB)S]
+	S + O2 = SO2
+	log_k		63.04
+	-analytic	137.16 -0.320465 0 0 0 0.000241
+#	Range		0-350
+	-Vm		16.5
+#	Extrapol	supcrt92
+#	Ref		R01, calculations and fit by N17
+
+[(aro)-O-(aro)]
+	O = 0.5 O2
+	log_k		-20.610681
+	-delta_H	30.240		kcal/mol
+	-analytic	-46.6 0.111 0 0 0 -7.99e-5
+#	Range		0-350
+	-Vm		-2.4
+#	Extrapol	supcrt92
+#	Ref		RH98
+
+Afwillite
+	Ca3Si2O4(OH)6 + 6 H+ = 2 SiO2 + 3 Ca+2 + 6 H2O
+	log_k		60.0452
+	-delta_H	-316.059	kJ/mol
+#	deltafH		-1143.31	kcal/mol
+	-analytic	1.8353e1 1.9014e-3 1.8478e4 -6.6311 -4.0227e5
+#	Range		0-300
+	-Vm		129.23 # thermo.com.V8.R6+.tdat
+#	Extrapol	Cp integration
+#	Ref		82sar/bar
+
+Akermanite
+	Ca2MgSi2O7 + 6 H+ = Mg+2 + 2 Ca+2 + 2 SiO2 + 3 H2O
+	log_k		45.3190
+	-delta_H	-288.575	kJ/mol
+#	deltafH		-926.497	kcal/mol
+	-analytic	-4.8295e1 -8.5613e-3 2.0880e4 1.3798e1 -7.1975e5
+#	Range		0-350
+	-Vm		92.81
+#	Extrapol	supcrt92
+#	Ref		HDN+78
+
+Al
+	Al + 3 H+ + 0.75 O2 = Al+3 + 1.5 H2O
+	log_k		149.9292
+	-delta_H	-958.059	kJ/mol
+#	deltafH		0		kJ/mol
+	-analytic	-1.8752e2 -4.6187e-2 5.7127e4 6.6270e1 -3.8952e5
+#	Range		0-300
+	-Vm		9.99 # thermo.com.V8.R6+.tdat
+#	Extrapol	Cp integration
+#	Ref		CWM89
+
+Al2(SO4)3
+	Al2(SO4)3 = 2 Al+3 + 3 SO4-2
+	log_k		19.0535
+	-delta_H	-364.566	kJ/mol
+#	deltafH		-3441.04	kJ/mol
+	-analytic	-6.1001e2 -2.4268e-1 2.9194e4 2.4383e2 4.5573e2
+#	Range		0-300
+	-Vm		126.25 # thermo.com.V8.R6+.tdat
+#	Extrapol	Cp integration
+#	Ref		RHF79
+
+Alabandite
+	MnS + H+ = HS- + Mn+2
+	log_k		-0.3944
+	-delta_H	-23.3216	kJ/mol
+#	deltafH		-51		kcal/mol
+	-analytic	-1.5515e2 -4.8820e-2 4.9049e3 6.1765e1 7.6583e1
+#	Range		0-350
+	-Vm		21.46
+#	Extrapol	supcrt92
+#	Ref		HDN+78
+
+Albite
+	NaAlSi3O8 + 4 H+ = Al+3 + Na+ + 2 H2O + 3 SiO2
+	log_k		2.7645
+	-delta_H	-51.8523	kJ/mol
+#	deltafH		-939.68		kcal/mol
+	-analytic	-1.1694e1 1.4429e-2 1.3784e4 -7.2866 -1.6136e6
+#	Range		0-350
+	-Vm		100.25
+#	Extrapol	supcrt92
+#	Ref		HDN+78
+
+Albite_high
+	NaAlSi3O8 + 4 H+ = Al+3 + Na+ + 2 H2O + 3 SiO2
+	log_k		4.0832
+	-delta_H	-62.8562	kJ/mol
+#	deltafH		-937.05		kcal/mol
+	-analytic	-1.8957e1 1.3726e-2 1.4801e4 -4.9732 -1.6442e6
+#	Range		0-350
+	-Vm		100.25
+#	Extrapol	supcrt92
+#	Ref		HDN+78
+
+Albite_low
+	NaAlSi3O8 + 4 H+ = Al+3 + Na+ + 2 H2O + 3 SiO2
+	log_k		2.7645
+	-delta_H	-51.8523	kJ/mol
+#	deltafH		-939.68		kcal/mol
+	-analytic	-1.2860e1 1.4481e-2 1.3913e4 -6.9417 -1.6256e6
+#	Range		0-350
+	-Vm		100.25
+#	Extrapol	supcrt92
+#	Ref		HDN+78
+
+Alum-K
+	KAl(SO4)2:12H2O = Al+3 + K+ + 2 SO4-2 + 12 H2O
+	log_k		-4.8818
+	-delta_H	14.4139		kJ/mol
+#	deltafH		-1447		kcal/mol
+	-analytic	-8.8025e2 -2.5706e-1 2.2399e4 3.5434e2 3.4978e2
+#	Range		0-300
+	-Vm		269.54 # Marion+09
+#	Extrapol	Cp integration
+#	Ref		73bar/kna 
+
+Alunite
+	KAl3(OH)6(SO4)2 + 6 H+ = K+ + 2 SO4-2 + 3 Al+3 + 6 H2O
+	log_k	-0.3479
+	-delta_H	-231.856	kJ/mol
+#	deltafH		-1235.6		kcal/mol
+	-analytic	-6.8581e2 -2.2455e-1 2.6886e4 2.6758e2 4.1973e2
+#	Range		0-350
+	-Vm		205.40 # thermo.com.V8.R6+.tdat
+#	Extrapol	supcrt92
+#	Ref		HDN+78
+
+Amesite-14A
+	Mg4Al4Si2O10(OH)8 + 20 H+ = 2 SiO2 + 4 Al+3 + 4 Mg+2 + 14 H2O
+	log_k		75.4571
+	-delta_H	-797.098	kJ/mol
+#	deltafH		-2145.67	kcal/mol
+	-analytic	-5.4326e2 -1.4144e-1 5.4150e4 1.9361e2 8.4512e2
+#	Range		0-300
+	-Vm		205.4
+#	Extrapol	Cp integration
+#	Ref		78wol
+
+Andalusite
+	Al2SiO5 + 6 H+ = SiO2 + 2 Al+3 + 3 H2O
+	log_k		15.9445
+	-delta_H	-235.233	kJ/mol
+#	deltafH		-615.866	kcal/mol
+	-analytic	-7.1115e1 -3.2234e-2 1.2308e4 2.2357e1 1.9208e2
+#	Range		0-350
+	-Vm		51.53
+#	Extrapol	supcrt92
+#	Ref		HDN+78 differ by 1.6 log K at 0C, 0.5 log K at 350C
+
+Andradite
+	Ca3Fe2(SiO4)3 + 12 H+ = 2 Fe+3 + 3 Ca+2 + 3 SiO2 + 6 H2O
+	log_k		33.3352
+	-delta_H	-301.173	kJ/mol
+#	deltafH		-1380.35	kcal/mol
+	-analytic	1.3884e1 -2.3886e-2 1.5314e4 -8.1606 -4.2193e5
+#	Range		0-350
+	-Vm		131.85
+#	Extrapol	supcrt92
+#	Ref		HDN+78
+
+Anhydrite
+	CaSO4 = Ca+2 + SO4-2
+	log_k		-4.3064
+	-delta_H	-18.577		kJ/mol
+#	deltafH		-342.76		kcal/mol
+	-analytic	-2.0986e2 -7.8823e-2 5.0969e3 8.5642e1 7.9594e1
+#	Range		0-350
+	-Vm		45.94 # thermo.com.V8.R6+.tdat
+#	Extrapol	supcrt92
+#	Ref		HDN+78
+
+Annite
+	KFe3AlSi3O10(OH)2 + 10 H+ = Al+3 + K+ + 3 Fe+2 + 3 SiO2 + 6 H2O
+	log_k		29.4693
+	-delta_H	-259.964	kJ/mol
+#	deltafH		-1232.19	kcal/mol
+	-analytic	-4.0186e1 -1.4238e-2 1.8929e4 7.9859e0 -8.4343e5
+#	Range		0-350
+	-Vm		154.32
+#	Extrapol	supcrt92
+#	Ref		HDN+78
+
+Anorthite
+	CaAl2(SiO4)2 + 8 H+ = Ca+2 + 2 Al+3 + 2 SiO2 + 4 H2O
+	log_k		26.5780
+	-delta_H	-303.039	kJ/mol
+#	deltafH		-1007.55	kcal/mol
+	-analytic	3.9717e-1 -1.8751e-2 1.4897e4 -6.3078 -2.3885e5
+#	Range		0-350
+	-Vm		100.79
+#	Extrapol	supcrt92
+#	Ref		HDN+78
+
+Anthophyllite
+	Mg7Si8O22(OH)2 + 14 H+ = 7 Mg+2 + 8 H2O + 8 SiO2
+	log_k		66.7965
+	-delta_H	-483.486	kJ/mol
+#	deltafH		-2888.75	kcal/mol
+	-analytic	-1.2865e2 1.9705e-2 5.4853e4 1.9444e1 -3.8080e6
+#	Range		0-350
+	-Vm		264.4
+#	Extrapol	supcrt92
+#	Ref		HDN+78
+
+Antigorite
+	Mg48Si34O85(OH)62 + 96 H+ = 34 SiO2 + 48 Mg+2 + 79 H2O 
+	log_k		477.1943
+	-delta_H	-3364.43	kJ/mol
+#	deltafH		-17070.9	kcal/mol
+	-analytic	-8.1630e2 -6.7780e-2 2.5998e5 2.2029e2 -9.3275e6
+#	Range		0-350
+	-Vm		1749.13
+#	Extrapol	supcrt92
+#	Ref		HDN+78
+
+Aragonite
+	CaCO3 + H+ = Ca+2 + HCO3-
+	log_k		1.9931
+	-delta_H	-25.8027	kJ/mol
+#	deltafH		-288.531	kcal/mol
+	-analytic	-1.4934e2 -4.8043e-2 4.9089e3 6.0284e1 7.6644e1
+#	Range		0-325
+	-Vm		34.15 # thermo.com.V8.R6+.tdat
+#	Extrapol	supcrt92
+#	Ref		HDN+78
+
+Arcanite
+	K2SO4 = SO4-2 + 2 K+
+	log_k		-1.8008
+	-delta_H	23.836		kJ/mol
+#	deltafH		-1437.78	kJ/mol
+	-analytic	-1.6428e2 -6.7762e-2 1.9879e3 7.1116e1 3.1067e1
+#	Range		0-300
+	-Vm		65.50 # Marion+05
+#	Extrapol	Cp integration
+#	Ref		RHF79
+
+Artinite
+	Mg2CO3(OH)2:3H2O + 3 H+ = HCO3- + 2 Mg+2 + 5 H2O
+	log_k		19.6560
+	-delta_H	-130.432	kJ/mol
+#	deltafH		-698.043	kcal/mol
+	-analytic	-2.8614e2 -6.7344e-2 1.5230e4 1.1104e2 2.3773e2
+#	Range		0-350
+	-Vm		96.9 # 97.85 Webmineral.com
+#	Extrapol	supcrt92
+#	Ref		HDN+78
+
+Atacamite
+	Cu4Cl2(OH)6 + 6 H+ = 2 Cl- + 4 Cu+2 + 6 H2O
+	log_k		14.2836
+	-delta_H	-132.001	kJ/mol
+#	deltafH		-1654.43	kJ/mol
+	-analytic	-2.6623e2 -4.8121e-2 1.5315e4 9.8395e1 2.6016e2
+#	Range		0-200
+	-Vm		56.80 # Webmineral.com
+#	Extrapol	Constant H approx
+#	Ref		87woo/gar
+
+Azurite
+	Cu3(CO3)2(OH)2 + 4 H+ = 2 H2O + 2 HCO3- + 3 Cu+2
+	log_k		9.1607
+	-delta_H	-122.298	kJ/mol
+#	deltafH		-390.1		kcal/mol
+	-analytic	-4.4042e2 -1.1934e-1 1.8053e4 1.7158e2 2.8182e2
+#	Range		0-350
+	-Vm		91.01
+#	Extrapol	supcrt92
+#	Ref		HDN+78
+
+B
+	B + 1.5 H2O + 0.75 O2 = B(OH)3
+	log_k		109.5654
+	-delta_H	-636.677	kJ/mol
+#	deltafH		0		kJ/mol
+	-analytic	8.0471e1 1.2577e-3 2.9653e4 -2.8593e1 4.6268e2
+#	Range		0-300
+	-Vm		4.386 # thermo.com.V8.R6+.tdat
+#	Extrapol	Cp integration
+#	Ref		CWM89
+
+B2O3
+	B2O3 + 3 H2O = 2 B(OH)3
+	log_k		5.5464
+	-delta_H	-18.0548	kJ/mol
+#	deltafH		-1273.5		kJ/mol
+	-analytic	9.0905e1 5.5365e-3 -2.6629e3 -3.1553e1 -4.1578e1
+#	Range		0-300
+	-Vm		28.30 # gfw/density
+#	Extrapol	Cp integration
+#	Ref		CWM89
+
+Bassanite
+	CaSO4:0.5H2O = 0.5 H2O + Ca+2 + SO4-2
+	log_k		-3.6615
+	-delta_H	-18.711		kJ/mol
+#	deltafH		-1576.89	kJ/mol
+	-analytic	-2.2010e2 -8.0230e-2 5.5092e3 8.9651e1 8.6031e1
+#	Range		0-300
+	-Vm		52.31 # thermo.com.V8.R6+.tdat
+#	Extrapol	Cp integration
+#	Ref		WEP+82
+
+Bassetite
+	Fe(UO2)2(PO4)2 + 2 H+ = Fe+2 + 2 HPO4-2 + 2 UO2+2
+	log_k		-17.7240
+	-delta_H	-114.841	kJ/mol
+#	deltafH		-1099.33	kcal/mol
+	-analytic	-5.7788e1 -4.5400e-2 4.0119e3 1.6216e1 6.8147e1
+#	Range		0-200
+	-Vm		256.19 # Webmineral.com
+#	Extrapol	Constant H approx
+#	Ref		78lan
+
+Beidellite-Ca
+        Ca.175Al2.35Si3.65O10(OH)2 + 7.4 H+ = 0.175 Ca+2 + 2.35 Al+3 + 3.65 SiO2 + 4.7 H2O
+	log_k		5.5914
+	-delta_H	-162.403	kJ/mol
+#	deltafH		-1370.66	kcal/mol
+	-analytic	3.872e1 -1.431e-1 0 0 0 9.036e-5
+#	Range		0-300
+	-Vm		133.081
+#	Extrapol	supcrt92, Cp integration
+#	Ref		Catalano13, 78 wol differ by 1.5 log K at 0C, 1 log K at 300C
+
+Beidellite-Fe 
+	Fe.175Al2.35Si3.65O10(OH)2 + 7.4 H+ = 0.175 Fe+2 + 2.35 Al+3 + 3.65 SiO2 + 4.7 H2O
+	log_k		4.6335
+	-delta_H	-154.65		kJ/mol
+#	deltafH		-1351.1		kcal/mol
+	-analytic	3.641e1 -1.391e-1 0 0 0 8.671e-5
+#	Range		0-300
+	-Vm		134.293
+#	Extrapol	supcrt92
+#	Ref		Catalano13
+
+Beidellite-K
+	K.35Al2.35Si3.65O10(OH)2 +7.4 H+ = 0.35 K+ + 2.35 Al+3 + 3.65 SiO2 + 4.7 H2O
+	log_k		5.3088
+	-delta_H	-150.834	kJ/mol
+#	deltafH		-1371.9		kcal/mol
+	-analytic	3.307e1 -1.254e-1 0 0 0 7.660e-5
+#	Range		0-300
+	-Vm		137.214
+#	Extrapol	supcrt92, Cp integration
+#	Ref		Catalano13, 78 wol differ by 2.9 log K at 0C, 1.7 log K at 300C
+
+Beidellite-Mg
+	Mg.175Al2.35Si3.65O10(OH)2 + 7.4 H+ = 0.175 Mg+2 + 2.35 Al+3 + 3.65 SiO2 + 4.7 H2O
+	log_k		5.5537
+	-delta_H	-165.455	kJ/mol
+#	deltafH		-1366.89	kcal/mol
+	-analytic	3.750e1 -1.415e-1 0 0 0 8.929e-5
+#	Range		0-300
+	-Vm		132.116
+#	Extrapol	supcrt92, Cp integration
+#	Ref		Catalano13, 78 wol differ by 2.4 log K at 0C, 1.4 log K at 300C
+
+Beidellite-Na
+	Na.35Al2.35Si3.65O10(OH)2 + 7.4 H+ = 0.35 Na+ + 2.35 Al+3 + 3.65 SiO2 + 4.7 H2O
+	log_k		5.6473
+	-delta_H	-155.846	kJ/mol
+#	deltafH		-1369.76	kcal/mol
+	-analytic	3.613e1 -1.347e-1 0 0 0 8.470e-5
+#	Range		0-300
+	-Vm		134.522
+#	Extrapol	supcrt92, Cp integration
+#	Ref		Catalano13, differ from 78 wol and Wilson+06 (which match) by 2.8 log K at 0C, 1.3 log K at 300C
+
+Berlinite
+	AlPO4 + H+ = Al+3 + HPO4-2
+	log_k		-7.2087
+	-delta_H	-96.6313	kJ/mol
+#	deltafH		-1733.85	kJ/mol
+	-analytic	-2.8134e2 -9.9933e-2 1.0308e4 1.0883e2 1.6094e2
+#	Range		0-300
+	-Vm		46.19 # Webmineral.com
+#	Extrapol	Cp integration
+#	Ref		WEP+82
+
+Bieberite
+	CoSO4:7H2O = Co+2 + SO4-2 + 7 H2O
+	log_k		-2.5051
+	-delta_H	11.3885		kJ/mol
+#	deltafH		-2980.02	kJ/mol
+	-analytic	-2.6405e2 -7.2497e-2 6.6673e3 1.0538e2 1.0411e2
+#	Range		0-300
+	-Vm		147.95 # Webmineral.com
+#	Extrapol	Cp integration
+#	Ref		WEP+82
+
+Bixbyite
+	Mn2O3 + 6 H+ = 2 Mn+3 + 3 H2O
+	log_k		-0.9655
+	-delta_H	-190.545	kJ/mol
+#	deltafH		-958.971	kJ/mol
+	-analytic	-1.1600e2 -2.8056e-3 1.3418e4 2.8639e1 2.0941e2
+#	Range		0-300
+	-Vm		31.89 # Webmineral.com, density 4.95
+#	Extrapol	Cp integration
+#	Ref		RHF79
+
+Boehmite
+	AlO2H + 3 H+ = Al+3 + 2 H2O
+	log_k		7.5642
+	-delta_H	-113.282	kJ/mol
+#	deltafH		-238.24		kcal/mol
+	-analytic	-1.2196e2 -3.1138e-2 8.8643e3 4.4075e1 1.3835e2
+#	Range		0-225
+	-Vm		19.535
+#	Extrapol	supcrt92
+#	Ref		HDN+78, 95pok/hel
+
+Borax
+	Na2(B4O5(OH)4):8H2O + 2 H+ = 2 Na+ + 4 B(OH)3 + 5 H2O
+	log_k		12.0395
+	-delta_H	80.5145		kJ/mol
+#	deltafH		-6288.44	kJ/mol
+	-analytic	7.8374e1 1.9328e-2 -5.3279e3 -2.1914e1 -8.3160e1
+#	Range		0-300
+	-Vm		222.66 # thermo.com.V8.R6+.tdat
+#	Extrapol	Cp integration
+#	Ref		WEP+82
+
+Boric_acid
+	B(OH)3 = B(OH)3
+	log_k		-0.1583
+	-delta_H	20.2651		kJ/mol
+#	deltafH		-1094.8		kJ/mol
+	-analytic	3.9122e1 6.4058e-3 -2.2525e3 -1.3592e1 -3.5160e1
+#	Range		0-300
+	-Vm		43.09 # thermo.com.V8.R6+.tdat
+#	Extrapol	Cp integration
+#	Ref		CWM89
+
+Bornite
+	Cu5FeS4 + 4 H+ = Cu+2 + Fe+2 + 4 Cu+ + 4 HS-
+	log_k		-102.4369
+	-delta_H	530.113		kJ/mol
+#	deltafH		-79.922		kcal/mol
+	-analytic	-7.0495e2 -2.0082e-1 -9.1376e3 2.8004e2 -1.4238e2
+#	Range		0-350
+	-Vm		98.6
+#	Extrapol	supcrt92
+#	Ref		HDN+78
+
+Brezinaite
+	Cr3S4 + 4 H+ = Cr+2 + 2 Cr+3 + 4 HS-
+	log_k		2.7883
+	-delta_H	-216.731	kJ/mol
+#	deltafH		-111.9		kcal/mol
+	-analytic	-7.0528e1 -3.6568e-2 1.0598e4 1.9665e1 1.8000e2
+#	Range		0-200
+	-Vm		69.16 # thermo.com.V8.R6+.tdat
+#	Extrapol	Cp integration
+#	Ref		78vau/cra
+
+Brochantite
+	Cu4(SO4)(OH)6 + 6 H+ = SO4-2 + 4 Cu+2 + 6 H2O
+	log_k		15.4363
+	-delta_H	-163.158	kJ/mol
+#	deltafH		-2198.72	kJ/mol
+	-analytic	-2.3609e2 -3.9046e-2 1.5970e4 8.4701e1 2.7127e2
+#	Range		0-200
+	-Vm		113.60 # thermo.com.V8.R6+.tdat
+#	Extrapol	Constant H approx
+#	Ref		87woo/gar
+
+Brucite
+	Mg(OH)2 + 2 H+ = Mg+2 + 2 H2O
+	log_k		16.2980
+	-delta_H	-111.34		kJ/mol
+#	deltafH		-221.39		kcal/mol
+	-analytic	-1.0280e2 -1.9759e-2 9.0180e3 3.8282e1 1.4075e2
+#	Range		0-350
+	-Vm		24.63
+#	Extrapol	supcrt92
+#	Ref		HDN+78
+
+Bunsenite
+	NiO + 2 H+ = H2O + Ni+2
+	log_k		12.4719
+	-delta_H	-100.069	kJ/mol
+#	deltafH		-57.3		kcal/mol
+	-analytic	-8.1664e1 -1.9796e-2 7.4064e3 3.0385e1 1.1559e2
+#	Range		0-350
+	-Vm		10.97
+#	Extrapol	supcrt92
+#	Ref		HDN+78
+
+C
+	C + H2O + O2 = H+ + HCO3-
+	log_k		64.1735
+	-delta_H	-391.961	kJ/mol
+#	deltafH		0		kcal/mol
+	-analytic	-3.5556e1 -3.3691e-2 1.9774e4 1.7548e1 3.0856e2
+#	Range		0-350
+	-Vm		5.298
+#	Extrapol	supcrt92
+#	Ref		HDN+78
+
+Ca
+	Ca  +2 H+ + 0.5 O2 = Ca+2 + H2O
+	log_k		139.8465
+	-delta_H	-822.855	kJ/mol
+#	deltafH		0		kJ/mol
+	-analytic	-1.1328e2 -2.6554e-2 4.7638e4 4.1989e1 -2.3545e5
+#	Range		0-300
+	-Vm		26.19 # thermo.com.V8.R6+.tdat
+#	Extrapol	Cp integration
+#	Ref		CWM89
+
+Ca-Al_Pyroxene
+	CaAl2SiO6 + 8 H+ = Ca+2 + SiO2 + 2 Al+3 + 4 H2O
+	log_k		35.9759
+	-delta_H	-361.548	kJ/mol
+#	deltafH		-783.793	kcal/mol
+	-analytic	-1.4664e2 -5.0409e-2 2.1045e4 5.1318e1 3.2843e2
+#	Range		0-350
+	-Vm		63.5
+#	Extrapol	supcrt92
+#	Ref		HDN+78
+
+Ca3Al2O6
+	Ca3Al2O6 + 12 H+ = 2 Al+3 + 3 Ca+2 + 6 H2O
+	log_k		113.0460
+	-delta_H	-833.336	kJ/mol
+#	deltafH		-857.492	kcal/mol
+	-analytic	-2.7163e2 -5.2897e-2 5.0815e4 9.2946e1 8.6300e2
+#	Range		0-200
+	-Vm		88.94 # thermo.com.V8.R6+.tdat
+#	Extrapol	Constant H approx
+#	Ref		82sar/bar
+
+Ca4Al2Fe2O10
+	Ca4Al2Fe2O10 + 20 H+ = 2 Al+3 + 2 Fe+3 + 4 Ca+2 + 10 H2O
+	log_k		140.5050
+	-delta_H	-1139.86	kJ/mol
+#	deltafH		-1211		kcal/mol
+	-analytic	-4.1808e2 -8.2787e-2 7.0288e4 1.4043e2 1.1937e3
+#	Range		0-200
+	-Vm		130.28 # thermo.com.V8.R6+.tdat
+#	Extrapol	Constant H approx
+#	Ref		82sar/bar
+
+CaAl2O4
+	CaAl2O4 + 8 H+ = Ca+2 + 2 Al+3 + 4 H2O
+	log_k		46.9541
+	-delta_H	-436.952	kJ/mol
+#	deltafH		-555.996	kcal/mol
+	-analytic	-3.0378e2 -7.9356e-2 3.0096e4 1.1049e2 4.6971e2
+#	Range		0-300
+	-Vm		53.02 # thermo.com.V8.R6+.tdat
+#	Extrapol	Cp integration
+#	Ref		82sar/bar
+
+CaAl4O7
+	CaAl4O7 + 14 H+ = Ca+2 + 4 Al+3 + 7 H2O
+	log_k		68.6138
+	-delta_H	-718.464	kJ/mol
+#	deltafH		-951.026	kcal/mol
+	-analytic	-3.1044e2 -6.7078e-2 4.4566e4 1.0085e2 7.5689e2
+#	Range		0-200
+	-Vm		89.35 # thermo.com.V8.R6+.tdat
+#	Extrapol	Constant H approx
+#	Ref		82sar/bar
+
+CaUO4
+	CaUO4 + 4 H+ = Ca+2 + UO2+2 + 2 H2O
+	log_k		15.9420
+	-delta_H	-131.46		kJ/mol
+#	deltafH		-2002.3		kJ/mol
+	-analytic	-8.7902e1 -1.9810e-2 9.2354e3 3.1832e1 1.4414e2
+#	Range		0-300
+	-Vm		45.92 # M13
+#	Extrapol	Cp integration
+#	Ref		92gre/fug
+
+Calcite
+	CaCO3 + H+ = Ca+2 + HCO3-
+	log_k		1.8487
+	-delta_H	-25.7149	kJ/mol
+#	deltafH		-288.552	kcal/mol
+	-analytic	-1.4978e2 -4.8370e-2 4.8974e3 6.0458e1 7.6464e1
+#	Range		0-350
+	-Vm		36.934
+#	Extrapol	supcrt92
+#	Ref		HDN+78
+
+Cattierite
+	CoS2 = Co+2 + S2-2
+	log_k		-29.9067
+#	deltafH		-36.589		kcal/mol
+	-analytic	-2.1970e2 -7.8585e-2 -1.9592e3 8.8809e1 -3.0507e1
+#	Range		0-300
+	-Vm		25.53 # thermo.com.V8.R6+.tdat
+#	Extrapol	Cp integration
+#	Ref		78vau/cra
+
+Celadonite
+	KMgAlSi4O10(OH)2 + 6 H+ = Al+3 + K+ + Mg+2 + 4 H2O + 4 SiO2
+	log_k		7.4575
+	-delta_H	-74.3957	kJ/mol
+#	deltafH		-1394.9		kcal/mol
+	-analytic	-3.3097e1 1.7989e-2 1.8919e4 -2.1219 -2.0588e6
+#	Range		0-300
+	-Vm		157.1
+#	Extrapol	supcrt92, Cp integration
+#	Ref		HDN+78, 78wol match
+
+Chalcanthite
+	CuSO4:5H2O = Cu+2 + SO4-2 + 5 H2O
+	log_k		-2.6215
+	-delta_H	6.57556		kJ/mol
+#	deltafH		-2279.68	kJ/mol
+	-analytic	-1.1262e2 -1.5544e-2 3.6176e3 4.1420e1 6.1471e1
+#	Range		0-200
+	-Vm		108.97 # thermo.com.V8.R6+.tdat
+#	Extrapol	Constant H approx
+#	Ref		WEP+82
+
+Chalcedony
+	SiO2 = SiO2
+	log_k		-3.7281
+	-delta_H	31.4093		kJ/mol
+#	deltafH		-217.282	kcal/mol
+	-analytic	-9.0068 9.3241e-3 4.0535e3 -1.0830 -7.5077e5
+#	Range		0-350
+	-Vm		22.68
+#	Extrapol	supcrt92
+#	Ref		HDN+78
+
+Chalcocite
+	Cu2S + H+ = HS- + 2 Cu+
+	log_k		-34.7342
+	-delta_H	206.748		kJ/mol
+#	deltafH		-19		kcal/mol
+	-analytic	-1.3703e2 -4.0727e-2 -7.1694e3 5.5963e1 -1.1183e2
+#	Range		0-350
+	-Vm		27.48
+#	Extrapol	supcrt92
+#	Ref		HDN+78
+
+Chalcocyanite
+	CuSO4 = Cu+2 + SO4-2
+        log_k		2.9239
+	-delta_H	-72.5128	kJ/mol
+#	deltafH		-771.4		kJ/mol
+	-analytic	5.8173 -1.6933e-2 2.0097e3 -1.8583 3.4126e1
+#	Range		0-200
+	-Vm		40.88 # thermo.com.V8.R6+.tdat
+#	Extrapol	Constant H approx
+#	Ref		CWM89
+
+Chalcopyrite
+	CuFeS2 + 2 H+ = Cu+2 + Fe+2 + 2 HS-
+	log_k		-32.5638
+	-delta_H	127.206		kJ/mol
+#	deltafH		-44.453		kcal/mol
+	-analytic	-3.1575e2 -9.8947e-2 8.3400e2 1.2522e2 1.3106e1
+#	Range		0-350
+	-Vm		42.83
+#	Extrapol	supcrt92
+#	Ref		HDN+78
+
+Chloromagnesite
+	MgCl2 = Mg+2 + 2 Cl-
+	log_k		21.8604
+	-delta_H	-158.802	kJ/mol
+#	deltafH		-641.317	kJ/mol
+	-analytic	-2.3640e2 -8.2017e-2 1.3480e4 9.5963e1 2.1042e2
+#	Range		0-300
+	-Vm		40.95 # Webmineral.com
+#	Extrapol	Cp integration
+#	Ref		RHF79
+
+Chromite
+	FeCr2O4 + 8 H+ = Fe+2 + 2 Cr+3 + 4 H2O
+	log_k		15.1685
+	-delta_H	-267.755	kJ/mol
+#	deltafH		-1444.83	kJ/mol
+	-analytic	-1.9060e2 -2.5695e-2 1.9465e4 5.9865e1 3.0379e2
+#	Range		0-300
+	-Vm		44.01 # thermo.com.V8.R6+.tdat
+#	Extrapol	Cp integration
+#	Ref		WEP+82
+
+Chrysotile
+	Mg3Si2O5(OH)4 + 6 H+ = 2 SiO2 + 3 Mg+2 + 5 H2O
+	log_k		31.1254
+	-delta_H	-218.041	kJ/mol
+#	deltafH		-1043.12	kcal/mol
+	-analytic	-9.2462e1 -1.1359e-2 1.8312e4 2.9289e1 -6.2342e5
+#	Range		0-350
+	-Vm		108.5
+#	Extrapol	supcrt92
+#	Ref		HDN+78
+
+Clinochlore-14A
+	Mg5Al2Si3O10(OH)8 + 16 H+ = 2 Al+3 + 3 SiO2 + 5 Mg+2 + 12 H2O
+	log_k		67.2391
+	-delta_H	-612.379	kJ/mol
+#	deltafH		-2116.96	kcal/mol
+	-analytic	-2.0441e2 -6.2268e-2 3.5388e4 6.9239e1 5.5225e2
+#	Range		0-350
+	-Vm		207.11
+#	Extrapol	supcrt92
+#	Ref		HDN+78, Wilson+06 differ by 0.4 log K at 0C, 1.6 log K at 300C
+
+Clinochlore-7A
+	Mg5Al2Si3O10(OH)8 + 16 H+ = 2 Al+3 + 3 SiO2 + 5 Mg+2 + 12 H2O
+	log_k		70.6124
+	-delta_H	-628.14		kJ/mol
+#	deltafH		-2113.2		kcal/mol
+	-analytic	-2.1644e2 -6.4187e-2 3.6548e4 7.4123e1 5.7037e2
+#	Range		0-350
+	-Vm		211.5
+#	Extrapol	supcrt92
+#	Ref		HDN+78
+
+Clinoptilolite-K
+	K3.467Al3.45Fe.017Si14.533O36:10.922H2O + 13.868 H+ = 0.017 Fe+3 + 3.45 Al+3 + 3.467 K+ + 14.533 SiO2 + 17.856 H2O
+	log_k		-10.9485
+	-delta_H	67.4862		kJ/mol
+#	deltafH		-4937.77	kcal/mol
+	-analytic	1.1697e1 6.9480e-2 4.7718e4 -4.7442e1 -7.6907e6
+#	Range		0-300
+	-Vm		655.93 # Webmineral.com, density 2.15
+#	Extrapol	Cp integration
+#	Ref		89db 7
+
+Clinozoisite
+	Ca2Al3Si3O12(OH) + 13 H+ = 2 Ca+2 + 3 Al+3 + 3 SiO2 + 7 H2O
+	log_k		43.2569
+	-delta_H	-457.755	kJ/mol
+#	deltafH		-1643.78	kcal/mol
+	-analytic	-2.8690e1 -3.7056e-2 2.2770e4 3.7880 -2.5834e5
+#	Range		0-300
+	-Vm		136.2
+#	Extrapol	supcrt92
+#	Ref		HDN+78, SH88
+
+Co
+	Co + 2 H+ + 0.5 O2 = Co+2 + H2O
+	log_k		52.5307
+	-delta_H	-337.929	kJ/mol
+#	deltafH		0		kJ/mol
+	-analytic	-6.2703e1 -2.0172e-2 1.8888e4 2.3391e1 2.9474e2
+#	Range		0-300
+	-Vm		6.67 # thermo.com.V8.R6+.tdat
+#	Extrapol	Cp integration
+#	Ref		RHF79
+
+Co2SiO4
+	Co2SiO4 + 4 H+ = SiO2 + 2 Co+2 + 2 H2O
+	log_k		6.6808
+	-delta_H	-88.6924	kJ/mol
+#	deltafH		-353.011	kcal/mol
+	-analytic	-3.9978 -3.7985e-3 5.1554e3 -1.5033 -1.6100e5
+#	Range		0-300
+	-Vm		44.52 # thermo.com.V8.R6+.tdat
+#	Extrapol	Cp integration
+#	Ref		WEP+82
+
+CoCl2
+	CoCl2 = Co+2 + 2 Cl-
+	log_k		8.2641
+	-delta_H	-79.5949	kJ/mol
+#	deltafH		-312.722	kJ/mol
+	-analytic	-2.2386e2 -8.0936e-2 8.8631e3 9.1528e1 1.3837e2
+#	Range		0-300
+	-Vm		38.69 # thermo.com.V8.R6+.tdat
+#	Extrapol	Cp integration
+#	Ref		WEP+82
+
+CoCl2:2H2O
+	CoCl2:2H2O = Co+2 + 2 Cl- + 2 H2O
+        log_k		4.6661
+	-delta_H	-40.7876	kJ/mol
+#	deltafH		-923.206	kJ/mol
+        -analytic	-5.6411e1 -2.3390e-2 3.0519e3 2.3361e1 5.1845e1
+#  	Range		0-200
+	-Vm		66.61 # thermo.com.V8.R6+.tdat
+#	Extrapol	Constant H approx
+#	Ref		WEP+82
+
+CoCl2:6H2O
+	CoCl2:6H2O = Co+2 + 2 Cl- + 6 H2O
+	log_k		2.6033
+	-delta_H	8.32709		kJ/mol
+#	deltafH		-2115.67	kJ/mol
+	-analytic	-1.5066e2 -2.2132e-2 5.0591e3 5.7743e1 8.5962e1
+#	Range		0-200
+	-Vm		123.66 # thermo.com.V8.R6+.tdat
+#	Extrapol	Constant H approx
+#	Ref		WEP+82
+
+CoFe2O4
+	CoFe2O4 + 8 H+ = Co+2 + 2 Fe+3 + 4 H2O
+	log_k		0.8729
+	-delta_H	-160.674	kJ/mol
+#	deltafH		-272.466	kcal/mol
+	-analytic	-3.0149e2 -7.9159e-2 1.5683e4 1.1046e2 2.4480e2
+#	Range		0-300
+	-Vm		44 # thermo.com.V8.R6+.tdat
+#	Extrapol	Cp integration
+#	Ref		74nau/ryz
+
+CoO
+	CoO + 2 H+ = Co+2 + H2O
+	log_k		13.5553
+	-delta_H	-106.05		kJ/mol
+#	deltafH		-237.946	kJ/mol
+	-analytic	-8.4424e1 -1.9457e-2 7.8616e3 3.1281e1 1.2270e2
+#	Range		0-300
+	-Vm		11.64 # gfw/density
+#	Extrapol	Cp integration
+#	Ref		WEP+82
+
+CoS
+	CoS + H+ = Co+2 + HS-
+	log_k		-7.3740
+	-delta_H	10.1755		kJ/mol
+#	deltafH		-20.182		kcal/mol
+	-analytic	-1.5128e2 -4.8484e-2 2.9553e3 5.9983e1 4.6158e1
+#	Range		0-300
+	-Vm		22.91 # thermo.com.V8.R6+.tdat
+#	Extrapol	Cp integration
+#	Ref		74nau/ryz
+
+CoSO4
+	CoSO4 = Co+2 + SO4-2
+	log_k		2.8996
+	-delta_H	-79.7952	kJ/mol
+#	deltafH		-887.964	kJ/mol
+	-analytic	-1.9907e2 -7.7890e-2 7.7193e3 8.0525e1 1.2051e2
+#	Range		0-300
+	-Vm		41.78 # thermo.com.V8.R6+.tdat
+#	Extrapol	Cp integration
+#	Ref		WEP+82
+
+CoSO4:6H2O
+	CoSO4:6H2O = Co+2 + SO4-2 + 6 H2O
+	log_k		-2.3512
+	-delta_H	1.08483		kJ/mol
+#	deltafH		-2683.87	kJ/mol
+	-analytic	-2.5469e2 -7.3092e-2 6.6767e3 1.0172e2 1.0426e2
+#	Range		0-300
+	-Vm		130.30 # thermo.com.V8.R6+.tdat
+#	Extrapol	Cp integration
+#	Ref		WEP+82
+
+CoSO4:H2O
+	CoSO4:H2O = Co+2 + H2O + SO4-2
+	log_k		-1.2111
+	-delta_H	-52.6556	kJ/mol
+#	deltafH		-287.032	kcal/mol
+	-analytic	-1.0570e1 -1.6196e-2 1.7180e3 3.4000 2.9178e1
+#	Range		0-200
+	-Vm		56.26 # thermo.com.V8.R6+.tdat
+#	Extrapol	Cp integration
+#	Ref		74nau/ryz
+
+Coesite
+	SiO2 = SiO2
+	log_k		-3.1893
+	-delta_H	28.6144		kJ/mol
+#	deltafH		-216.614	kcal/mol
+	-analytic	-9.7312 9.1773e-3 4.2143e3 -7.8065e-1 -7.4905e5
+#	Range		0-350
+	-Vm		20.641
+#	Extrapol	supcrt92
+#	Ref		HDN+78
+
+Coffinite
+	USiO4 + 4 H+ = SiO2 + U+4 + 2 H2O
+	log_k		-8.0530
+	-delta_H	-49.2493	kJ/mol
+#	deltafH		-1991.33	kJ/mol
+	-analytic	2.3126e2 6.2389e-2 -4.6189e3 -9.7976e1 -7.8517e1
+#	Range		0-200
+	-Vm		46.12 # thermo.com.V8.R6+.tdat
+#	Extrapol	Constant H Approx
+#	Ref		92gre/fug
+
+Cordierite_anhyd
+	Mg2Al4Si5O18 + 16 H+ = 2 Mg+2 + 4 Al+3 + 5 SiO2 + 8 H2O
+	log_k		52.3035
+	-delta_H	-626.219	kJ/mol
+#	deltafH		-2183.2		kcal/mol
+	-analytic	2.6562 -2.3801e-2 3.5192e4 -1.9911e1 -1.0894e6
+#	Range		0-350
+	-Vm		233.22
+#	Extrapol	supcrt92
+#	Ref		HDN+78 differ by 3 log K at 0C, 0.8 log K at 350C
+
+Cordierite_hydr
+	Mg2Al4Si5O18:H2O + 16 H+ = 2 Mg+2 + 4 Al+3 + 5 SiO2 + 9 H2O
+	log_k		49.8235
+	-delta_H	-608.814	kJ/mol
+#	deltafH		-2255.68	kcal/mol
+	-analytic	-1.2985e2 -4.1335e-2 4.1566e4 2.7892e1 -1.4819e6
+#	Range		0-350
+	-Vm		241.22
+#	Extrapol	supcrt92
+#	Ref		HDN+78 differ by 3.4 log K at 0C, 0.8 log K at 350C
+
+Corundum
+	Al2O3 + 6 H+ = 2 Al+3 + 3 H2O
+	log_k		18.3121
+	-delta_H	-258.626	kJ/mol
+#	deltafH		-400.5		kcal/mol
+	-analytic	-1.4278e2 -7.8519e-2 1.3776e4 5.5881e1 2.1501e2
+#	Range		0-350
+	-Vm		25.575
+#	Extrapol	supcrt92
+#	Ref		HDN+78, 95pok/hel differ by 1 log K at 0C, 7 log K at 300C !! flag
+
+Covellite
+	CuS + H+ = Cu+2 + HS-
+	log_k		-22.8310
+	-delta_H	101.88		kJ/mol
+#	deltafH		-12.5		kcal/mol
+	-analytic	-1.6068e2 -4.9040e-2 -1.4234e3 6.3536e1 -2.2164e1
+#	Range		0-350
+	-Vm		20.42
+#	Extrapol	supcrt92
+#	Ref		HDN+78
+
+Cr
+	Cr + 3 H+ + 0.75 O2 = Cr+3 + 1.5 H2O
+	log_k		98.6784
+	-delta_H	-658.145	kJ/mol
+#	deltafH		0		kJ/mol
+	-analytic	-2.2488e1 -5.5886e-3 3.4288e4 3.1585 5.3503e2
+#	Range		0-300
+	-Vm		7.231 # thermo.com.V8.R6+.tdat
+#	Extrapol	Cp integration
+#	Ref		RHF79
+
+CrCl3
+	CrCl3 = Cr+3 + 3 Cl-
+	log_k		17.9728
+	-delta_H	-183.227	kJ/mol
+#	deltafH		-556.5		kJ/mol
+	-analytic	-2.6348e2 -9.5339e-2 1.4785e4 1.0517e2 2.3079e2
+#	Range		0-300
+	-Vm		57.38 # thermo.com.V8.R6+.tdat
+#	Extrapol	Cp integration
+#	Ref		WEP+82
+
+CrO2
+	CrO2 = 0.5 Cr+2 + 0.5 CrO4-2
+	log_k		-19.1332
+	-delta_H	85.9812		kJ/mol
+#	deltafH		-143		kcal/mol
+	-analytic	2.7763 -7.7698e-3 -5.2893e3 -7.4970e-1 -8.9821e1
+#	Range		0-200
+	-Vm		16.95 # thermo.com.V8.R6+.tdat
+#	Extrapol	Constant H approx
+#	Ref		76del/hal
+
+CrO3
+	CrO3 + H2O = CrO4-2 + 2 H+
+	log_k		-3.5221
+	-delta_H	-5.78647	kJ/mol
+#	deltafH		-140.9		kcal/mol
+	-analytic	-1.3262e2 -6.1411e-2 2.2083e3 5.6564e1 3.4497e1
+#	Range		0-300
+	-Vm		35.14 # thermo.com.V8.R6+.tdat
+#	Extrapol	Cp integration
+#	Ref		76del/hal
+
+CrS
+	CrS + H+ = Cr+2 + HS-
+	log_k		-0.6304
+	-delta_H	-26.15		kJ/mol
+#	deltafH		-31.9		kcal/mol
+	-analytic	-1.1134e2 -3.5954e-2 3.8744e3 4.3815e1 6.0490e1
+#	Range		0-300
+	-Vm		17.33 # thermo.com.V8.R6+.tdat
+#	Extrapol	Cp integration
+#	Ref		76del/hal
+
+Cristobalite(alpha)
+	SiO2 = SiO2
+	log_k		-3.4488
+	-delta_H	29.2043		kJ/mol
+#	deltafH		-216.755	kcal/mol
+	-analytic	-1.1936e1 9.0520e-3 4.3701e3 -1.1464e-1 -7.6568e5
+#	Range		0-350
+	-Vm		25.74
+#	Extrapol	supcrt92
+#	Ref		HDN+78
+
+Cristobalite(beta)
+	SiO2 = SiO2
+	log_k		-3.0053
+	-delta_H	24.6856		kJ/mol
+#	deltafH		-215.675	kcal/mol
+	-analytic	-4.7414 9.7567e-3 3.8831e3 -2.5830 -6.9636e5
+#	Range		0-350
+	-Vm		27.38
+#	Extrapol	supcrt92
+#	Ref		HDN+78
+
+Cronstedtite-7A
+	Fe2Fe2SiO5(OH)4 + 10 H+ = SiO2 + 2 Fe+2 + 2 Fe+3 + 7 H2O
+	log_k		16.2603
+	-delta_H	-244.266	kJ/mol
+#	deltafH		-697.413	kcal/mol
+	-analytic	-2.3783e2 -7.1026e-2 1.7752e4 8.7147e1 2.7707e2
+#	Range		0-300
+	-Vm		110.9 # HDN+78
+#	Extrapol	Cp integration
+#	Ref		78wol
+
+Cu
+	Cu + 2 H+ + 0.5 O2 = Cu+2 + H2O
+	log_k		31.5118
+	-delta_H	-214.083	kJ/mol
+#	deltafH		0		kcal/mol
+	-analytic	-7.0719e1 -2.0300e-2 1.2802e4 2.6401e1 1.9979e2
+#	Range		0-300
+	-Vm		7.113
+#	Extrapol	supcrt92
+#	Ref		HDN+78
+
+
+CuCl2
+	CuCl2 = Cu+2 + 2 Cl-
+	log_k		3.7308
+	-delta_H	-48.5965	kJ/mol
+#	deltafH		-219.874	kJ/mol
+	-analytic	-1.7803e1 -2.4432e-2 1.5729e3 9.5104 2.6716e1
+#	Range		0-200
+	-Vm		39.71 # thermo.com.V8.R6+.tdat
+#	Extrapol	Constant H approx
+#	Ref		WEP+82
+
+CuCr2O4
+	CuCr2O4 + 8 H+ = Cu+2 + 2 Cr+3 + 4 H2O
+	log_k		16.2174
+	-delta_H	-268.768	kJ/mol
+#	deltafH		-307.331	kcal/mol
+	-analytic	-1.8199e2 -1.0254e-2 2.0123e4 5.4062e1 3.4178e2
+#	Range		0-200
+	-Vm		42.74 # thermo.com.V8.R6+.tdat
+#	Extrapol	Constant H approx
+#	Ref		76del/hal
+
+Cuprite
+	Cu2O + 2 H+ = H2O + 2 Cu+
+	log_k		-1.9031
+	-delta_H	28.355		kJ/mol
+#	deltafH		-40.83		kcal/mol
+	-analytic	-8.6240e1 -1.1445e-2 1.7851e3 3.3041e1 2.7880e1
+#	Range		0-350
+	-Vm		23.437
+#	Extrapol	supcrt92
+#	Ref		HDN+78
+
+Daphnite-14A
+	Fe5AlAlSi3O10(OH)8 + 16 H+ = 2 Al+3 + 3 SiO2 + 5 Fe+2 + 12 H2O
+	log_k		52.2821
+	-delta_H	-517.561	kJ/mol
+#	deltafH		-1693.04	kcal/mol
+	-analytic	-1.5261e2 -6.1392e-2 2.8283e4 5.1788e1 4.4137e2
+#	Range		0-350
+	-Vm		213.42
+#	Extrapol	supcrt92
+#	Ref		HDN+78
+
+Daphnite-7A
+	Fe5AlAlSi3O10(OH)8 + 16 H+ = 2 Al+3 + 3 SiO2 + 5 Fe+2 + 12 H2O
+	log_k	55.6554
+	-delta_H	-532.326	kJ/mol
+#	deltafH		-1689.51	kcal/mol
+	-analytic	-1.6430e2 -6.3160e-2 2.9499e4 5.6442e1 4.6035e2
+#	Range		0-300
+	-Vm		221.2
+#	Extrapol	supcrt92
+#	Ref		HDN+78
+
+Dawsonite
+	NaAlCO3(OH)2 + 3 H+ = Al+3 + HCO3- + Na+ + 2 H2O
+	log_k		4.3464
+	-delta_H	-76.3549	kJ/mol
+#	deltafH		-1963.96	kJ/mol
+	-analytic	-1.1393e2 -2.3487e-2 7.1758e3 4.0900e1 1.2189e2
+#	Range		0-200
+	-Vm		59.50 # Webmineral.com
+#	Extrapol	Constant H approx
+#	Ref		RHF79
+
+Delafossite
+	CuFeO2 + 4 H+ = Cu+ + Fe+3 + 2 H2O
+	log_k		-6.4172
+	-delta_H	-18.6104	kJ/mol
+#	deltafH		-126.904	kcal/mol
+	-analytic	-1.5275e2 -3.5478e-2 5.1404e3 5.6437e1 8.0255e1
+#	Range		0-300
+	-Vm		27.52 # thermo.com.V8.R6+.tdat
+#	Extrapol	Cp integration
+#	Ref		74nau/ryz
+
+Diaspore
+	AlHO2 + 3 H+ = Al+3 + 2 H2O
+	log_k		7.1603
+	-delta_H	-110.42		kJ/mol
+#	deltafH		-238.924	kcal/mol
+	-analytic	-1.2618e2 -3.1671e-2 8.8737e3 4.5669e1 1.3850e2
+#	Range		0-225
+	-Vm		17.76
+#	Extrapol	supcrt92
+#	Ref		HDN+78, 95pok/hel
+
+Dicalcium_silicate
+	Ca2SiO4 + 4 H+ = SiO2 + 2 Ca+2 + 2 H2O
+	log_k		37.1725
+	-delta_H	-217.642	kJ/mol
+#	deltafH		-2317.9		kJ/mol
+	-analytic	-5.9723e1 -1.3682e-2 1.5461e4 2.1547e1 -3.7732e5
+#	Range		0-300
+	-Vm		59.11 # thermo.com.V8.R6+.tdat
+#	Extrapol	Cp integration
+#	Ref		WEP+82
+
+Diopside
+	CaMgSi2O6 + 4 H+ = Ca+2 + Mg+2 + 2 H2O + 2 SiO2
+	log_k		20.9643
+	-delta_H	-133.775	kJ/mol
+#	deltafH		-765.378	kcal/mol
+	-analytic	7.1240e1 1.5514e-2 8.1437e3 -3.0672e1 -5.6880e5
+#	Range		0-350
+	-Vm		66.09
+#	Extrapol	supcrt92
+#	Ref		HDN+78
+
+Dioptase
+	CuSiO2(OH)2 + 2 H+ = Cu+2 + SiO2 + 2 H2O
+	log_k		6.0773
+	-delta_H	-25.2205	kJ/mol
+#	deltafH		-1358.47	kJ/mol
+	-analytic	2.3913e2 6.2669e-2 -5.4030e3 -9.4420e1 -9.1834e1
+#	Range		0-200
+	-Vm		48.24 # thermo.com.V8.R6+.tdat
+#	Extrapol	Constant H approx
+#	Ref		87woo/gar
+
+Dolomite-dis
+	CaMg(CO3)2 + 2 H+ = Ca+2 + Mg+2 + 2 HCO3-
+	log_k		4.0579
+	-delta_H	-72.2117	kJ/mol
+#	deltafH		-553.704	kcal/mol
+	-analytic	-3.1706e2 -9.7886e-2 1.1442e4 1.2604e2 1.7864e2
+#	Range		0-350
+	-Vm		64.39
+#	Extrapol	supcrt92
+#	Ref		HDN+78
+
+Dolomite-ord
+	CaMg(CO3)2 + 2 H+ = Ca+2 + Mg+2 + 2 HCO3-
+	log_k		2.5135
+	-delta_H	-59.9651	kJ/mol
+#	deltafH		-556.631	kcal/mol
+	-analytic	-3.1654e2 -9.7902e-2 1.0805e4 1.2607e2 1.6870e2
+#	Range		0-350
+	-Vm		64.34
+#	Extrapol	supcrt92
+#	Ref		HDN+78
+
+Enstatite
+	MgSiO3 + 2 H+ = H2O + Mg+2 + SiO2
+	log_k		11.3269
+	-delta_H	-82.7302	kJ/mol
+#	deltafH		-369.686	kcal/mol
+	-analytic	-4.9278e1 -3.2832e-3 9.5205e3 1.4437e1 -5.4324e5
+#	Range		0-350
+	-Vm		31.276
+#	Extrapol	supcrt92
+#	Ref		HDN+78
+
+Epidote
+	Ca2FeAl2Si3O12OH + 13 H+ = Fe+3 + 2 Al+3 + 2 Ca+2 + 3 SiO2 + 7 H2O
+	log_k		32.9296
+	-delta_H	-386.451	kJ/mol
+#	deltafH		-1543.99	kcal/mol
+	-analytic	-2.6187e1 -3.6436e-2 1.9351e4 3.3671 -3.0319e5
+#	Range		0-350
+	-Vm		139.2
+#	Extrapol	supcrt92
+#	Ref		HDN+78
+
+Epidote-ord
+	FeCa2Al2(OH)(SiO4)3 + 13 H+ = Fe+3 + 2 Al+3 + 2 Ca+2 + 3 SiO2 + 7 H2O
+	log_k		32.9296
+	-delta_H	-386.351	kJ/mol
+#	deltafH		-1544.02	kcal/mol
+	-analytic	1.9379e1 -3.2870e-2 1.5692e4 -1.1901e1 2.4485e2
+#	Range		0-350
+	-Vm		139.2
+#	Extrapol	supcrt92
+#	Ref		HDN+78
+
+Eskolaite
+	Cr2O3 + 2 H2O + 1.5 O2 = 2 CrO4-2 + 4 H+
+	log_k		-9.1306
+	-delta_H	-32.6877	kJ/mol
+#	deltafH		-1139.74	kJ/mol
+	-analytic	-2.0411e2 -1.2809e-1 2.2197e3 9.1186e1 3.4697e1
+#	Range		0-300
+	-Vm		29.09 # thermo.com.V8.R6+.tdat
+#	Extrapol	Cp integration
+#	Ref		WEP+82
+
+Ettringite
+	Ca6Al2(SO4)3(OH)12:26H2O + 12 H+ = 2 Al+3 + 3 SO4-2 + 6 Ca+2 + 38 H2O
+	log_k		62.5362
+	-delta_H	-382.451	kJ/mol
+#	deltafH		-4193		kcal/mol
+	-analytic	-1.0576e3 -1.1585e-1 5.9580e4 3.8585e2 1.0121e3
+#	Range		0-200
+	-Vm		697.28 # Webmineral.com
+#	Extrapol	Constant H approx
+#	Ref		82sar/bar
+
+Eu
+	Eu + 3 H+ + 0.75 O2 = Eu+3 + 1.5 H2O
+	log_k		165.1443
+	-delta_H	-1025.08	kJ/mol
+#	deltafH		0		kJ/mol
+	-analytic	-6.5749e1 -2.8921e-2 5.4018e4 2.3561e1 8.4292e2
+#	Range		0-300
+	-Vm		28.97 # thermo.com.V8.R6+.tdat
+#	Extrapol	Cp integration
+#	Ref		85rar 2
+
+Eu(OH)3
+	Eu(OH)3 + 3 H+ = Eu+3 + 3 H2O
+	log_k		15.3482
+	-delta_H	-126.897	kJ/mol
+#	deltafH		-1336.04	kJ/mol
+	-analytic	-6.3077e1 -6.1421e-3 8.7323e3 2.0595e1 1.4831e+2
+#	Range		0-200
+	-Vm		38.44 # thermo.com.V8.R6+.tdat
+#	Extrapol	Constant H approx
+#	Ref		87rar 2
+
+Eu2(SO4)3:8H2O
+	Eu2(SO4)3:8H2O = 2 Eu+3 + 3 SO4-2 + 8 H2O
+	log_k		-10.8524
+	-delta_H	-86.59		kJ/mol
+#	deltafH		-6139.77	kJ/mol
+	-analytic	-5.6582e1 -3.8846e-2 3.3821e3 1.8561e1 5.7452e1
+#	Range		0-200
+	-Vm		245.41 # thermo.com.V8.R6+.tdat
+#	Extrapol	Constant H approx
+#	Ref		85rar 2
+
+Eu2O3(cubic)
+	Eu2O3 + 6 H+ = 2 Eu+3 + 3 H2O
+	log_k		51.7818
+	-delta_H	-406.403	kJ/mol
+#	deltafH		-1661.96	kJ/mol
+	-analytic	-5.3469e1 -1.2554e-2 2.1925e4 1.4324e1 3.7233e2
+#	Range		0-200
+	-Vm		48.29 # thermo.com.V8.R6+.tdat
+#	Extrapol	Constant H approx
+#	Ref		85rar 2
+
+Eu2O3(monoclinic)
+	Eu2O3 + 6 H+ = 2 Eu+3 + 3 H2O
+        log_k		53.3936
+	-delta_H	-417.481	kJ/mol
+#	deltafH		-1650.88	kJ/mol
+	-analytic	-5.4022e1 -1.2627e-2 2.2508e4 1.4416e1 3.8224e2
+#	Range		0-200
+	-Vm		44.02 # thermo.com.V8.R6+.tdat
+#	Extrapol	Constant H approx
+#	Ref		85rar 2
+
+Eu3O4
+	Eu3O4 + 8 H+ = Eu+2 + 2 Eu+3 + 4 H2O
+        log_k		87.0369
+	-delta_H	-611.249	kJ/mol
+#	deltafH		-2270.56	kJ/mol
+	-analytic	-1.1829e2 -2.0354e-2 3.4981e4 3.8007e1 5.9407e2
+#	Range		0-200
+	-Vm		64.15 # thermo.com.V8.R6+.tdat
+#	Extrapol	Constant H approx
+#	Ref		85rar 2
+
+EuCl2
+	EuCl2 = Eu+2 + 2 Cl-
+	log_k		5.9230
+	-delta_H	-39.2617	kJ/mol
+#	deltafH		-822.5		kJ/mol
+	-analytic	-2.5741e1 -2.4956e-2 1.5713e3 1.3670e1 2.6691e1
+#	Range		0-200
+	-Vm		45.49 # thermo.com.V8.R6+.tdat
+#	Extrapol	Constant H approx
+#	Ref		87rar 2
+
+EuCl3
+	EuCl3 = Eu+3 + 3 Cl-
+	log_k		19.7149
+	-delta_H	-170.861	kJ/mol
+#	deltafH		-935.803	kJ/mol
+	-analytic	3.2865e1 -3.1877e-2 4.9792e3 -8.2294 8.4542e1
+#	Range		0-200
+	-Vm		52.83 # thermo.com.V8.R6+.tdat
+#	Extrapol	Constant H approx
+#	Ref		85rar 2
+
+EuCl3:6H2O
+	EuCl3:6H2O = Eu+3 + 3 Cl- + 6 H2O
+	log_k		4.9090
+	-delta_H	-40.0288	kJ/mol
+#	deltafH		-2781.66	kJ/mol
+	-analytic	-1.0987e2 -2.9851e-2 4.9991e3 4.3198e1 8.4930e1
+#	Range		0-200
+	-Vm		151.22 # thermo.com.V8.R6+.tdat
+#	Extrapol	Constant H approx
+#	Ref		85rar 2
+
+EuOCl
+	EuOCl + 2 H+ = Cl- + Eu+3 + H2O
+        log_k		15.6683
+	-delta_H	-147.173	kJ/mol
+#	deltafH		-911.17		kJ/mol
+	-analytic	-7.7446 -1.4960e-2 6.6242e3 2.2813 1.1249e2
+#	Range		0-200
+	-Vm		31.68 # thermo.com.V8.R6+.tdat
+#	Extrapol	Constant H approx
+#	Ref		87rar 2
+
+EuS
+	EuS + H+ = Eu+2 + HS-
+	log_k		14.9068
+	-delta_H	-96.4088	kJ/mol
+#	deltafH		-447.302	kJ/mol
+        -analytic	-4.1026e1 -1.5582e-2 5.7842e3 1.6639e1 9.8238e1
+#	Range		0-200
+	-Vm		32.03 # thermo.com.V8.R6+.tdat
+#	Extrapol	Constant H approx
+#	Ref		85rar 2
+
+EuSO4
+	EuSO4 = Eu+2 + SO4-2
+        log_k		-8.8449
+	-delta_H	33.873		kJ/mol
+#	deltafH		-1471.08	kJ/mol
+	-analytic	3.0262e-1 -1.7571e-2 -3.0392e3 2.5356 -5.1610e1
+#	Range		0-200
+	-Vm		49.71 # thermo.com.V8.R6+.tdat
+#	Extrapol	Constant H approx
+#	Ref		85rar 2
+
+Eucryptite
+	LiAlSiO4 + 4 H+ = Al+3 + Li+ + SiO2 + 2 H2O
+	log_k		13.6106
+	-delta_H	-141.818	kJ/mol
+#	deltafH		-2124.41	kJ/mol
+	-analytic	-2.2213 -8.2498e-3 6.4838e3 -1.4183 1.0117e2
+#	Range		0-300
+	-Vm		53.63 # thermo.com.V8.R6+.tdat
+#	Extrapol	Cp integration
+#	Ref		WEP+82
+
+Fayalite
+	Fe2SiO4 + 4 H+ = SiO2 + 2 Fe+2 + 2 H2O
+	log_k		19.1113
+	-delta_H	-152.256	kJ/mol
+#	deltafH		-354.119	kcal/mol
+	-analytic	1.3853e1 -3.5501e-3 7.1496e3 -6.8710e0 -6.3310e4
+#	Range		0-350
+	-Vm		46.39
+#	Extrapol	supcrt92
+#	Ref		HDN+78
+
+Fe
+	Fe + 2 H+ + 0.5 O2 = Fe+2 + H2O
+	log_k		59.0325
+	-delta_H	-372.029	kJ/mol
+#	deltafH		0		kcal/mol
+	-analytic	-6.2882e1 -2.0379e-2 2.0690e4 2.3673e1 3.2287e2
+#	Range		0-350
+	-Vm		7.092 # thermo.com.V8.R6+.tdat
+#	Extrapol	supcrt92
+#	Ref		RHF79
+
+Fe(OH)2
+	Fe(OH)2 + 2 H+ = Fe+2 + 2 H2O
+	log_k		13.9045
+	-delta_H	-95.4089	kJ/mol
+#	deltafH		-568.525	kJ/mol
+	-analytic	-8.6666e1 -1.8440e-2 7.5723e3 3.2597e1 1.1818e2
+#	Range		0-300
+	-Vm		26.43 # thermo.com.V8.R6+.tdat
+#	Extrapol	Cp integration
+#	Ref		WEP+82
+
+Fe(OH)3
+	Fe(OH)3 + 3 H+ = Fe+3 + 3 H2O
+	log_k		5.6556
+	-delta_H	-84.0824	kJ/mol
+#	deltafH		-823.013	kJ/mol
+        -analytic	-1.3316e2 -3.1284e-2 7.9753e3 4.9052e1 1.2449e2
+#	Range		0-300
+	-Vm		34.36 # thermo.com.V8.R6+.tdat
+#	Extrapol	Cp integration
+#	Ref		WEP+82
+
+Fe2(SO4)3
+	Fe2(SO4)3 = 2 Fe+3 + 3 SO4-2
+	log_k		3.2058
+	-delta_H	-250.806	kJ/mol
+#	deltafH		-2577.16	kJ/mol
+	-analytic	-5.8649e2 -2.3718e-1 2.2736e4 2.3601e2 3.5495e2
+#	Range		0-300
+	-Vm		130.77 # thermo.com.V8.R6+.tdat
+#	Extrapol	Cp integration
+#	Ref		RHF79	
+
+FeO
+	FeO + 2 H+ = Fe+2 + H2O
+	log_k		13.5318
+	-delta_H	-106.052	kJ/mol
+#	deltafH		-65.02		kcal/mol
+	-analytic	-7.8750e1 -1.8268e-2 7.6852e3 2.9074e1 1.1994e2
+#	Range		0-350
+	-Vm		12
+#	Extrapol	supcrt92
+#	Ref		HDN+78
+
+FeSO4
+	FeSO4 = Fe+2 + SO4-2
+	log_k		2.6565
+	-delta_H	-73.0878	kJ/mol
+#	deltafH		-928.771	kJ/mol
+	-analytic	-2.0794e2 -7.6891e-2 7.8705e3 8.3685e1 1.2287e2
+#	Range		0-300
+	-Vm		41.58 # thermo.com.V8.R6+.tdat
+#	Extrapol	Cp integration
+#	Ref		WEP+82
+
+Ferrite-Ca
+	CaFe2O4 + 8 H+ = Ca+2 + 2 Fe+3 + 4 H2O
+	log_k		21.5217
+	-delta_H	-264.738	kJ/mol
+#	deltafH		-363.494	kcal/mol
+        -analytic	-2.8472e2 -7.5870e-2 2.0688e4 1.0485e2 3.2289e2
+#	Range		0-300
+	-Vm		44.98 # thermo.com.V8.R6+.tdat
+#	Extrapol	Cp integration
+#	Ref		82sar/bar
+
+Ferrite-Cu
+	CuFe2O4 + 8 H+ = Cu+2 + 2 Fe+3 + 4 H2O
+	log_k		10.3160
+	-delta_H	-211.647	kJ/mol
+#	deltafH		-965.178	kJ/mol
+	-analytic	-3.1271e2 -7.9976e-2 1.8818e4 1.1466e2 2.9374e2
+#	Range		0-300
+	-Vm		44.53 # thermo.com.V8.R6+.tdat
+#	Extrapol	Cp integration
+#	Ref		WEP+82
+
+Ferrite-Dicalcium
+	Ca2Fe2O5 + 10 H+ = 2 Ca+2 + 2 Fe+3 + 5 H2O
+	log_k		56.8331
+	-delta_H	-475.261	kJ/mol
+#	deltafH		-2139.26	kJ/mol
+	-analytic	-3.6277e2 -9.5015e-2 3.3898e4 1.3506e2 5.2906e2
+#	Range		0-300
+	-Vm		67.18 # thermo.com.V8.R6+.tdat
+#	Extrapol	Cp integration
+#	Ref		RHF79
+
+Ferrite-Mg
+	MgFe2O4 + 8 H+ = Mg+2 + 2 Fe+3 + 4 H2O
+	log_k		21.0551
+	-delta_H	-280.056	kJ/mol
+#	deltafH		-1428.42	kJ/mol
+	-analytic	-2.8297e2 -7.4820e-2 2.1333e4 1.0295e2 3.3296e2
+#	Range		0-300
+	-Vm		44.57 # thermo.com.V8.R6+.tdat
+#	Extrapol	Cp integration
+#	Ref		RHF79
+
+Ferrite-Zn
+	ZnFe2O4 + 8 H+ = Zn+2 + 2 Fe+3 + 4 H2O
+	log_k		11.7342
+	-delta_H	-226.609	kJ/mol
+#	deltafH		-1169.29	kJ/mol
+	-analytic	-2.9809e2 -7.7263e-2 1.9067e4 1.0866e2 2.9761e2
+#	Range		0-300
+	-Vm		45.23 # thermo.com.V8.R6+.tdat
+#	Extrapol	Cp integration
+#	Ref		WEP+82
+
+Ferrosilite
+	FeSiO3 + 2 H+ = Fe+2 + H2O + SiO2
+	log_k		7.4471
+	-delta_H	-60.6011	kJ/mol
+#	deltafH		-285.658	kcal/mol
+	-analytic	9.0041 3.7917e-3 5.1625e3 -6.3009 -3.9565e5
+#	Range		0-350
+	-Vm		32.952
+#	Extrapol	supcrt92
+#	Ref		HDN+78
+
+Forsterite
+	Mg2SiO4 + 4 H+ =  SiO2 + 2 H2O + 2 Mg+2
+	log_k		27.8626
+	-delta_H	-205.614	kJ/mol
+#	deltafH		-520		kcal/mol
+	-analytic	-7.6195e1 -1.4013e-2 1.4763e4 2.5090e1 -3.0379e5
+#	Range		0-350
+	-Vm		43.79
+#	Extrapol	supcrt92
+#	Ref		HDN+78
+
+Foshagite
+	Ca4Si3O9(OH)2:0.5H2O + 8 H+ = 3 SiO2 + 4 Ca+2 + 5.5 H2O
+	log_k		65.9210
+	-delta_H	-359.839	kJ/mol
+#	deltafH		-1438.27	kcal/mol
+	-analytic	2.9983e1 5.5272e-3 2.3427e4 -1.3879e1 -8.9461e5
+#	Range		0-300
+	-Vm		154.23 # thermo.com.V8.R6+.tdat
+#	Extrapol	Cp integration
+#	Ref		82sar/bar
+
+
+Gd
+	Gd + 3 H+ + 0.75 O2 = Gd+3 + 1.5 H2O
+	log_k		180.7573
+	-delta_H	-1106.67	kJ/mol
+#	deltafH		0		kJ/mol
+	-analytic	-3.3949e2 -6.5698e-2 7.4278e4 1.2189e2 -9.7055e5
+#	Range		0-300
+	-Vm		19.89 # thermo.com.V8.R6+.tdat
+#	Extrapol	Cp integration
+#	Ref		RHF79
+
+Gehlenite
+	Ca2Al2SiO7 + 10 H+ = SiO2 + 2 Al+3 + 2 Ca+2 + 5 H2O
+	log_k		56.2997
+	-delta_H	-489.934	kJ/mol
+#	deltafH		-951.225	kcal/mol
+	-analytic	-2.1784e2 -6.7200e-2 2.9779e4 7.8488e1 4.6473e2
+#	Range		0-350
+	-Vm		90.24
+#	Extrapol	supcrt92
+#	Ref		HDN+78
+
+Gibbsite
+	Al(OH)3 + 3 H+ = Al+3 + 3 H2O
+	log_k		7.7560
+	-delta_H	-102.788	kJ/mol
+#	deltafH		-309.065	kcal/mol
+	-analytic	-1.1403e2 -3.6453e-2 7.7236e3 4.3134e1 1.2055e2
+#	Range		0-150
+	-Vm		31.956
+#	Extrapol	supcrt92
+#	Ref		HDN+78, 95pok/hel
+
+Goethite
+	FeOOH + 3 H+ = Fe+3 + 2 H2O
+	log_k		0.5345
+	-delta_H	-61.9291	kJ/mol
+#	deltafH		-559.328	kJ/mol
+	-analytic	-6.0331e1 -1.0847e-2 4.7759e3 1.9429e1 8.1122e1
+#	Range		0-200
+	-Vm		20.82
+#	Extrapol	supcrt92, Constant H approx
+#	Ref		Sho09, MLS+03, RHF79 match
+
+Greenalite
+	Fe3Si2O5(OH)4 + 6 H+ = 2 SiO2 + 3 Fe+2 + 5 H2O
+	log_k		22.6701
+	-delta_H	-165.297	kJ/mol
+#	deltafH		-787.778	kcal/mol
+	-analytic	-1.4187e1 -3.8377e-3 1.1710e4 1.6442 -4.8290e5
+#	Range		0-350
+	-Vm		115
+#	Extrapol	supcrt92
+#	Ref		HDN+78, 78wol, Wilson+06 match
+
+Grossular
+	Ca3Al2(SiO4)3 + 12 H+ = 2 Al+3 + 3 Ca+2 + 3 SiO2 + 6 H2O
+	log_k		51.9228
+	-delta_H	-432.006	kJ/mol
+#	deltafH		-1582.74	kcal/mol
+	-analytic	2.9389e1 -2.2478e-2 2.0323e4 -1.4624e1 -2.5674e5
+#	Range		0-350
+	-Vm		125.3
+#	Extrapol	supcrt92
+#	Ref		HDN+78
+
+Gypsum
+	CaSO4:2H2O = Ca+2 + SO4-2 + 2 H2O
+	log_k		-4.4823
+	-delta_H	-1.66746	kJ/mol
+#	deltafH		-2022.69	kJ/mol
+	-analytic	-2.4417e2 -8.3329e-2 5.5958e3 9.9301e1 8.7389e1
+#	Range		0-300
+	-Vm		74.69 # Marion+05
+#	Extrapol	Cp integration
+#	Ref		RHF79
+
+Gyrolite
+	Ca2Si3O7(OH)2:1.5H2O + 4 H+ = 2 Ca+2 + 3 SiO2 + 4.5 H2O
+	log_k		22.9099
+	-delta_H	-82.862		kJ/mol
+#	deltafH		-1176.55	kcal/mol
+	-analytic	-2.4416e1 1.4646e-2 1.6181e4 2.3723 -1.5369e6
+#	-Range		0-300
+	-Vm		136.85 # thermo.com.V8.R6+.tdat
+#	Extrapol	Cp integration
+#	Ref		82sar/bar
+
+Halite
+	NaCl = Cl- + Na+
+	log_k		1.5855
+	-delta_H	3.7405		kJ/mol
+#	deltafH		-98.26		kcal/mol
+	-analytic	-1.0163e2 -3.4761e-2 2.2796e3 4.2802e1 3.5602e1
+#	Range		0-350
+	-Vm		27.015
+#	Extrapol	supcrt92
+#	Ref		HDN+78
+
+Hatrurite
+	Ca3SiO5 + 6 H+ = SiO2 + 3 Ca+2 + 3 H2O
+	log_k		73.4056
+	-delta_H	-434.684	kJ/mol
+#	deltafH		-700.234	kcal/mol
+	-analytic	-4.5448e1 -1.9998e-2 2.3800e4 1.8494e1 -7.3385e4
+#	Range		0-300
+	-Vm		75.60 # thermo.com.V8.R6+.tdat
+#	Extrapol	Cp integration
+#	Ref		82sar/bar
+
+Hausmannite
+	Mn3O4 + 8 H+ = Mn+2 + 2 Mn+3 + 4 H2O
+	log_k		10.1598
+	-delta_H	-268.121	kJ/mol
+#	deltafH		-1387.83	kJ/mol
+	-analytic	-2.0600e2 -2.2214e-2 2.0160e4 6.2700e1 3.1464e2
+#	Range		0-300
+	-Vm		48.07 # Webmineral.com
+#	Extrapol	Cp integration
+#	Ref		RHF79
+
+Heazlewoodite
+	Ni3S2 + 4 H+ + 0.5 O2 = H2O + 2 HS- + 3 Ni+2
+	log_k		28.2477
+	-delta_H	-270.897	kJ/mol
+#	deltafH		-203.012	kJ/mol
+	-analytic	-3.5439e2 -1.1740e-1 2.1811e4 1.3919e2 3.4044e2
+#	Range		0-300
+	-Vm		40.95 # thermo.com.V8.R6+.tdat
+#	Extrapol	Cp integration
+#	Ref		WEP+82
+
+Hedenbergite
+	CaFe(SiO3)2 + 4 H+ = Ca+2 + Fe+2 + 2 H2O + 2 SiO2
+	log_k		19.6060
+	-delta_H	-124.507	kJ/mol
+#	deltafH		-678.276	kcal/mol
+	-analytic	-1.9473e1 1.5288e-3 1.2910e4 2.1729 -9.0058e5
+#	Range		0-350
+	-Vm		68.27
+#	Extrapol	supcrt92
+#	Ref		HDN+78
+
+Hematite
+	Fe2O3 + 6 H+ = 2 Fe+3 + 3 H2O
+	log_k		0.1086
+	-delta_H	-129.415	kJ/mol
+#	deltafH		-197.72		kcal/mol
+	-analytic	-2.2015e2 -6.0290e-2 1.1812e4 8.0253e1 1.8438e2
+#	Range		0-350
+	-Vm		30.274
+#	Extrapol	supcrt92
+#	Ref		HDN+78
+
+Hercynite
+	FeAl2O4 + 8 H+ = Fe+2 + 2 Al+3 + 4 H2O
+	log_k		28.8484
+	-delta_H	-345.961	kJ/mol
+#	deltafH		-1966.45	kJ/mol
+	-analytic	-3.1848e2 -7.9501e-2 2.5892e4 1.1483e2 4.0412e2
+#	Range		0-300
+	-Vm		40.75 # thermo.com.V8.R6+.tdat
+#	Extrapol	Cp integration
+#	Ref		RHF79
+
+Hillebrandite
+	Ca2SiO3(OH)2:0.17H2O + 4 H+ = SiO2 + 2 Ca+2 + 3.17 H2O
+	log_k		36.8190
+	-delta_H	-203.074	kJ/mol
+#	deltafH		-637.404	kcal/mol
+	-analytic	-1.9360e1 -7.5176e-3 1.1947e4 8.0558 -1.4504e5
+#	Range		0-300
+	-Vm		71.79 # thermo.com.V8.R6+.tdat
+#	Extrapol	Cp integration
+#	Ref		82sar/bar
+
+Huntite
+	CaMg3(CO3)4 + 4 H+ = Ca+2 + 3 Mg+2 + 4 HCO3-
+	log_k		10.3010
+	-delta_H	-171.096	kJ/mol
+#	deltafH		-1082.6		kcal/mol
+	-analytic	-6.5e2 -1.9671e-1 2.4815e4 2.5688e2 3.8740e2
+#	Range		0-350
+	-Vm		122.9
+#	Extrapol	supcrt92
+#	Ref		HDN+78
+
+Hydromagnesite
+	Mg5(CO3)4(OH)2:4H2O + 6 H+ = 4 HCO3- + 5 Mg+2 + 6 H2O
+	log_k		30.8539
+	-delta_H	-289.696	kJ/mol
+#	deltafH		-1557.09	kcal/mol
+	-analytic	-7.9288e2 -2.1448e-1 3.6749e4 3.0888e2 5.7367e2
+#	Range		0-350
+	-Vm		208.8
+#	Extrapol	supcrt92
+#	Ref		HDN+78
+
+Hydrophilite
+	CaCl2 = Ca+2 + 2 Cl-
+	log_k		11.7916
+	-delta_H	-81.4545	kJ/mol
+#	deltafH		-795.788	kJ/mol
+	-analytic	-2.2278e2 -8.1414e-2 9.0298e3 9.2349e1 1.4097e2
+#	Range		0-300
+	-Vm		49.99 # Webmineral.com
+#	Extrapol	Cp integration
+#	Ref		RHF79
+
+Hydroxyapatite
+	Ca5(OH)(PO4)3 + 4 H+ = H2O + 3 HPO4-2 + 5 Ca+2
+	log_k		-3.0746
+	-delta_H	-191.982	kJ/mol
+#	deltafH		-6685.52	kJ/mol
+	-analytic	-8.5221e2 -2.9430e-1 2.8125e4 3.4044e2 4.3911e2
+#	Range		0-300
+	-Vm		128.9
+#	Extrapol	Cp integration
+#	Ref		RHF79
+
+Ice
+	H2O = H2O
+	log_k		0.1387
+	-delta_H	6.74879		kJ/mol
+#	deltafH		-69.93		kcal/mol
+	-analytic	-2.3260e1 4.7948e-4 7.7351e2 8.3499 1.3143e1
+#	Range		0-200
+	-Vm		19.635 # thermo.com.V8.R6+.tdat
+#	Extrapol	Constant H approx
+#	Ref		87kee/rup
+
+Ilmenite
+	FeTiO3 + 2 H+ + H2O = Fe+2 + Ti(OH)4
+	log_k		0.9046
+#	deltafH		-1236.65	kJ/mol
+	-Vm		32.15 # Webmineral.com
+#	Ref		RHF79
+
+Jadeite
+	NaAl(SiO3)2 + 4 H+ = Al+3 + Na+ + 2 H2O + 2 SiO2
+	log_k		8.3888
+	-delta_H	-84.4415	kJ/mol
+#	deltafH		-722.116	kcal/mol
+	-analytic	1.5934 5.0757e-3 9.5602e3 -7.0164 -8.4454e5
+#	Range		0-350
+	-Vm		60.4
+#	Extrapol	supcrt92
+#	Ref		HDN+78
+
+Jarosite
+	KFe3(SO4)2(OH)6 + 6 H+ = K+ + 2 SO4-2 + 3 Fe+3 + 6 H2O
+	log_k		-9.3706
+	-delta_H	-191.343	kJ/mol
+#	deltafH		-894.79		kcal/mol
+	-analytic	-1.0813e2 -5.0381e-2 9.6893e3 3.2832e1 1.6457e2
+#	Range		0-200
+	-Vm		162.07 # Webmineral.com
+#	Extrapol	Constant H approx
+#	Ref		75kas/bor
+
+K
+	K + H+ + 0.25 O2 = 0.5 H2O + K+
+	log_k		70.9861
+	-delta_H	-392.055	kJ/mol
+#	deltafH		0		kJ/mol
+	-analytic	-3.1102e1 -1.0003e-2 2.1338e4 1.3534e1 3.3296e2
+#	Range		0-300
+	-Vm		45.94 # Webelements.com
+#	Extrapol	Cp integration
+#	Ref		CWM89
+
+
+K-Feldspar
+	KAlSi3O8 + 4 H+ = Al+3 + K+ + 2 H2O + 3 SiO2
+	log_k		-0.2753
+	-delta_H	-23.9408	kJ/mol
+#	deltafH		-949.188	kcal/mol
+	-analytic	-1.0684 1.3111e-2 1.1671e4 -9.9129 -1.5855e6
+#	Range		0-350
+	-Vm		108.87
+#	Extrapol	supcrt92
+#	Ref		HDN+78
+
+K2O
+	K2O + 2 H+ = H2O + 2 K+
+	log_k		84.0405
+	-delta_H	-427.006	kJ/mol
+#	deltafH		-86.8		kcal/mol
+	-analytic	-1.8283e1 -5.2255e-3 2.3184e4 1.0553e1 3.6177e2
+#	Range		0-350
+	-Vm		40.085 # gfw/density
+#	Extrapol	supcrt92
+#	Ref		HDN+78
+
+KAl(SO4)2
+	KAl(SO4)2 = Al+3 + K+ + 2 SO4-2
+	log_k		3.3647
+	-delta_H	-139.485	kJ/mol
+#	deltafH		-2470.29	kJ/mol
+	-analytic	-4.2785e2 -1.6303e-1 1.5311e4 1.7312e2 2.3904e2
+#	Range		0-300
+	-Vm		146.71 # gfw/density
+#	Extrapol	Cp integration
+#	Ref		RHF79
+
+Kalsilite
+	KAlSiO4 + 4 H+ = Al+3 + K+ + SiO2 + 2 H2O
+	log_k		10.8987
+	-delta_H	-108.583	kJ/mol
+#	deltafH		-509.408	kcal/mol
+	-analytic	-6.7595 -7.4301e-3 6.5380e3 1.8999e-1 -2.2880e5
+#	Range		0-350
+	-Vm		59.89
+#	Extrapol	supcrt92
+#	Ref		HDN+78
+
+Kaolinite
+	Al2Si2O5(OH)4 + 6 H+ = 2 Al+3 + 2 SiO2 + 5 H2O
+	log_k		6.8101
+	-delta_H	-151.779	kJ/mol
+#	deltafH		-982.221	kcal/mol
+	-analytic	1.6835e1 -7.8939e-3 7.7636e3 -1.2190e1 -3.2354e5
+#	Range		0-350
+	-Vm		99.52
+#	Extrapol	supcrt92
+#	Ref		HDN+78 differ by 1.6 log K at 0C, 0.4 log K at 350C
+
+KerogenC128
+	C128H68O7 + 141.5 O2 = 128 CO2 + 34 H2O
+	log_k		10740.654
+	-delta_H	-14623.902	kcal/mol
+	-analytic	23405.37 -54.726 0 0 0 0.041
+#	Range		0-350
+	-Vm		1320.7
+#	Extrapol	supcrt92
+#	Ref		RH98, Hel+09
+
+KerogenC292
+	C292H288O12 + 358 O2 = 292 CO2 + 144 H2O
+	log_k		27153.69
+	-delta_H	-36994.127	kcal/mol
+	-analytic	59184.26 -138.37 0 0 0 0.10
+#	Range		0-350
+	-Vm		3398.2
+#	Extrapol	supcrt92
+#	Ref		RH98, Hel+09
+
+KerogenC515
+	C515H596O72 + 628 O2 = 515 CO2 + 298 H2O
+	log_k		48112.16
+	-delta_H 	-65346.703	kcal/mol
+	-analytic	104660.55 -244.27 0 0 0 0.183
+#	Range		0-350
+	-Vm		6989.3
+#	Extrapol	supcrt92
+#	Ref		RH98, Hel+09
+
+Kyanite
+	Al2SiO5 + 6 H+ = SiO2 + 2 Al+3 + 3 H2O
+	log_k		15.6740
+	-delta_H	-230.919	kJ/mol
+#	deltafH		-616.897	kcal/mol
+	-analytic	-7.3335e1 -3.2853e-2 1.2166e4 2.3412e1 1.8986e2
+#	Range		0-175
+	-Vm		44.09
+#	Extrapol	supcrt92
+#	Ref		HDN+78
+
+Larnite
+	Ca2SiO4 + 4 H+ = SiO2 + 2 Ca+2 + 2 H2O
+	log_k		38.4665
+	-delta_H	-227.061	kJ/mol
+#	deltafH		-551.74		kcal/mol
+	-analytic	2.6900e1 -2.1833e-3 1.0900e4 -9.5257 -7.2537e4
+#	Range		0-300
+	-Vm		51.6 # HDN+78
+#	Extrapol	Cp integration
+#	Ref		82sar/bar
+
+Lawrencite
+	FeCl2 = Fe+2 + 2 Cl-
+	log_k		9.0945
+	-delta_H	-84.7665	kJ/mol
+#	deltafH		-341.65		kJ/mol
+	-analytic	-2.2798e2 -8.1819e-2 9.2620e3 9.3097e1 1.4459e2
+#	Range		0-300
+	-Vm		40.31 # Webmineral.com
+#	Extrapol	Cp integration
+#	Ref		RHF79
+
+Lawsonite
+	CaAl2Si2O7(OH)2:H2O + 8 H+ = Ca+2 + 2 Al+3 + 2 SiO2 + 6 H2O
+	log_k		22.2132
+	-delta_H	-244.806	kJ/mol
+#	deltafH		-1158.1		kcal/mol
+	-analytic	1.3995e1 -1.7668e-2 1.0119e4 -8.3100 1.5789e2
+#	Range		0-350
+	-Vm		101.32
+#	Extrapol	supcrt92
+#	Ref		HDN+78
+
+Li
+	Li + H+ +0.25 O2 = 0.5 H2O + Li+
+	log_k		72.7622
+	-delta_H	-418.339	kJ/mol
+#	deltafH		0		kJ/mol
+	-analytic	-1.0227e2 -1.8118e-2 2.6262e4 3.8056e1 -1.6166e5
+#	Range		0-300
+	-Vm		13.017 # thermo.com.V8.R6+.tdat
+#	Extrapol	Cp integration
+#	Ref		CWM89
+
+Lime
+	CaO + 2 H+ = Ca+2 + H2O
+	log_k		32.5761
+	-delta_H	-193.832	kJ/mol
+#	deltafH		-151.79		kcal/mol
+	-analytic	-7.2686e1 -1.7654e-2 1.2199e4 2.8128e1 1.9037e2
+#	Range		0-350
+	-Vm		16.764
+#	Extrapol	supcrt92
+#	Ref		HDN+78
+
+Linnaeite
+	Co3S4 + 4 H+ = Co+2 + 2 Co+3 + 4 HS-
+	log_k		-106.9017
+	-delta_H	420.534		kJ/mol
+#	deltafH		-85.81		kcal/mol
+	-analytic	-6.0034e2 -2.0179e-1 -9.2145e3 2.3618e2 -1.4361e2
+#	Range		0-300
+	-Vm		63.55 # Webmineral.com
+#	Extrapol	Cp integration
+#	Ref		78vau/cra
+
+Lizardite
+	Mg3Si2O5(OH)4 + 6 H+ = 2 SiO2 + 3 Mg+2 + 5 H2O
+	log_k		30.560
+	-analytic	7.886e1 -2.108e-1 0 0 0 1.637e-4
+#	Range		0-300
+	-Vm		107.31
+#	Extrapol	supcrt92
+#	Ref		Wilson+06
+
+Lopezite
+	K2Cr2O7 + H2O =  2 CrO4-2 + 2 H+ + 2 K+
+	log_k		-17.4366
+	-delta_H	81.9227		kJ/mol
+#	deltafH		-493.003	kcal/mol
+	-analytic	7.8359e1 -2.2908e-2 -9.3812e3 -2.3245e1 -1.5933e2
+#	Range		0-200
+	-Vm		109.93 # thermo.com.V8.R6+.tdat
+#	Extrapol	Constant H Approx
+#	Ref		76del/hal
+
+Magnesiochromite
+	MgCr2O4 + 8 H+ = Mg+2 + 2 Cr+3 + 4 H2O
+	log_k		21.6927
+	-delta_H	-302.689	kJ/mol
+#	deltafH		-1783.6		kJ/mol
+	-analytic	-1.7376e2 -8.7429e-3 2.1600e4 5.0762e1 3.6685e2
+#	Range		0-200
+	-Vm		43.564 # thermo.com.V8.R6+.tdat
+#	Extrapol	Constant H Approx
+#	Ref		WEP+82
+
+Magnesite
+	MgCO3 + H+ = HCO3- + Mg+2
+	log_k		2.2936
+	-delta_H	-44.4968	kJ/mol
+#	deltafH		-265.63		kcal/mol
+	-analytic	-1.6665e2 -4.9469e-2 6.4344e3 6.5506e1 1.0045e2
+#	Range		0-350
+	-Vm		28.018
+#	Extrapol	supcrt92
+#	Ref		HDN+78
+
+Magnetite
+	Fe3O4 + 8 H+ = Fe+2 + 2 Fe+3 + 4 H2O
+	log_k		10.4724
+	-delta_H	-216.597	kJ/mol
+#	deltafH		-267.25		kcal/mol
+	-analytic	-3.0510e2 -7.9919e-2 1.8709e4 1.1178e2 2.9203e2
+#	Range		0-350
+	-Vm		44.524
+#	Extrapol	supcrt92
+#	Ref		HDN+78
+
+Malachite
+	Cu2CO3(OH)2 + 3 H+ = HCO3- + 2 Cu+2 + 2 H2O
+	log_k		5.9399
+	-delta_H	-76.2827	kJ/mol
+#	deltafH		-251.9		kcal/mol
+	-analytic	-2.7189e2 -6.9454e-2 1.1451e4 1.0511e2 1.7877e2
+#	Range		0-350
+	-Vm		54.86
+#	Extrapol	supcrt92
+#	Ref		HDN+78
+
+Manganosite
+	MnO + 2 H+ = H2O + Mn+2
+	log_k		17.9240
+	-delta_H	-121.215	kJ/mol
+#	deltafH		-92.07		kcal/mol
+	-analytic	-8.4114e1 -1.8490e-2 8.7792e3 3.1561e1 1.3702e2
+#	Range		0-350
+	-Vm		13.221
+#	Extrapol	supcrt92
+#	Ref		HDN+78
+
+Margarite
+	CaAl4Si2O10(OH)2 + 14 H+ = Ca+2 + 2 SiO2 + 4 Al+3 + 8 H2O
+	log_k		41.0658
+	-delta_H	-522.192	kJ/mol
+#	deltafH		-1485.8		kcal/mol
+	-analytic	-2.3138e2 -8.2788e-2 3.0154e4 7.9148e1 4.7060e2
+#	Range		0-350
+	-Vm		129.4
+#	Extrapol	supcrt92
+#	Ref		HDN+78 differ by 3.3 log K at 0C, 1.1 log K at 350C
+
+Maximum_Microcline
+	KAlSi3O8 + 4 H+ = Al+3 + K+ + 2 H2O + 3 SiO2
+	log_k		-0.2753
+	-delta_H	-23.9408	kJ/mol
+#	deltafH		-949.188	kcal/mol
+	-analytic	-9.4387 1.3561e-2 1.2656e4 -7.4925 -1.6795e6
+#	Range		0-350
+	-Vm		108.741
+#	Extrapol	supcrt92
+#	Ref		HDN+78
+
+Mayenite
+	Ca12Al14O33 + 66 H+ = 12 Ca+2 + 14 Al+3 + 33 H2O
+	log_k		494.2199
+	-delta_H	-4056.77	kJ/mol
+#	deltafH		-4644		kcal/mol
+	-analytic	-1.4778e3 -2.9898e-1 2.4918e5 4.9518e2 4.2319e3
+#	Range		0-200
+	-Vm		517.41 # thermo.com.V8.R6+.tdat
+#	Extrapol	Constant H approx
+#	Ref		82sar/bar
+
+Melanterite
+	FeSO4:7H2O = Fe+2 + SO4-2 + 7 H2O
+	log_k		-2.3490
+	-delta_H	11.7509		kJ/mol
+#	deltafH		-3014.48	kJ/mol
+	-analytic	-2.6230e2 -7.2469e-2 6.5854e3 1.0484e2 1.0284e2
+#	Range		0-300
+	-Vm		146.48 # Marion+08
+#	Extrapol	Cp integration
+#	Ref		RHF79
+
+Merwinite
+	MgCa3(SiO4)2 + 8 H+ = Mg+2 + 2 SiO2 + 3 Ca+2 + 4 H2O
+	log_k		68.5140
+	-delta_H	-430.069	kJ/mol
+#	deltafH		-1090.8		kcal/mol
+	-analytic	-2.2524e2 -4.2525e-2 3.5619e4 7.9984e1 -9.8259e5
+#	Range		0-350
+	-Vm		104.4
+#	Extrapol	supcrt92
+#	Ref		HDN+78
+
+Mg
+	Mg + 2 H+ + 0.5 O2 = H2O + Mg+2
+	log_k		122.5365
+	-delta_H	-745.731	kJ/mol
+#	deltafH		0		kJ/mol
+	-analytic	-6.5988e1 -1.9356e-2 4.0318e4 2.3862e1 6.2914e2
+#	Range		0-300
+	-Vm		13.996 # thermo.com.V8.R6+.tdat
+#	Extrapol	Cp integration
+#	Ref		CWM89
+
+MgOHCl
+	MgOHCl + H+ = Cl- + H2O + Mg+2
+	log_k		15.9138
+	-delta_H	-118.897	kJ/mol
+#	deltafH		-191.2		kcal/mol
+	-analytic	-1.6614e2 -4.9715e-2 1.0311e4 6.5578e1 1.6093e2
+#	Range		0-300
+	-Vm		33.23 # thermo.com.V8.R6+.tdat
+#	Extrapol	Cp integration
+#	Ref		73bar/kna
+
+MgSO4
+	MgSO4 = Mg+2 + SO4-2
+	log_k		4.8781
+	-delta_H	-90.6421	kJ/mol
+#	deltafH		-1284.92	kJ/mol
+	-analytic	-2.2439e2 -7.9688e-2 9.3058e3 8.9622e1 1.4527e2
+#	Range		0-300
+	-Vm		45.25 # thermo.com.V8.R6+.tdat
+#	Extrapol	Cp integration
+#	Ref		WEP+82
+
+Millerite
+	NiS + H+ = HS- + Ni+2
+	log_k		-8.0345
+	-delta_H	12.089		kJ/mol
+#	deltafH		-82.171		kJ/mol
+	-analytic	-1.4848e2 -4.8834e-2 2.6981e3 5.8976e1 4.2145e1
+#	Range		0-300
+	-Vm		16.89 # thermo.com.V8.R6+.tdat
+#	Extrapol	Cp integration
+#	Ref		WEP+82
+
+Minnesotaite
+	Fe3Si4O10(OH)2 + 6 H+ = 3 Fe+2 + 4 H2O + 4 SiO2
+	log_k		13.9805
+	-delta_H	-105.211	kJ/mol
+#	deltafH		-1153.37	kcal/mol
+	-analytic	-1.8812e1 1.7261e-2 1.9804e4 -6.4410 -2.0433e6
+#	Range		0-300
+	-Vm		147.86 # HDN+78
+#	Extrapol	Cp integration
+#	Ref		78wol, Wilson+06 differ by 2.6 log K at 0C, 1.6 log K at 350C
+
+Mirabilite
+	Na2SO4:10H2O = SO4-2 + 2 Na+ + 10 H2O
+	log_k		-1.1398
+	-delta_H	79.4128		kJ/mol
+#	deltafH		-4328		kJ/mol
+	-analytic	-2.1877e2 -3.6692e-3 5.9214e3 8.0361e1 1.0063e2
+#	Range		0-200
+	-Vm		219.80 # thermo.com.V8.R6+.tdat
+#	Extrapol	Constant H approx
+#	Ref		RHF79
+
+Mn
+	Mn + 2 H+ + 0.5 O2 = H2O + Mn+2
+	log_k		82.9505
+	-delta_H	-500.369	kJ/mol
+#	deltafH		0		kJ/mol
+	-analytic	-6.5558e1 -2.0429e-2 2.7571e4 2.5098e1 4.3024e2
+#	Range		0-300
+	-Vm		7.354 # thermo.com.V8.R6+.tdat
+#	Extrapol	Cp integration
+#	Ref		RHF79
+
+Mn(OH)2(am)
+	Mn(OH)2 + 2 H+ = Mn+2 + 2 H2O
+	log_k		15.3102
+	-delta_H	-97.1779	kJ/mol
+#	deltafH		-695.096	kJ/mol
+	-analytic	-7.8518e1 -7.5357e-3 8.0198e3 2.7955e1 1.3621e2
+#	Range		0-200
+	-Vm		22.36 # thermo.com.V8.R6+.tdat
+#	Extrapol	Constant H approx
+#	Ref		WEP+82
+
+MnCl2:2H2O
+	MnCl2:2H2O = Mn+2 + 2 Cl- + 2 H2O
+	log_k		4.0067
+	-delta_H	-34.4222	kJ/mol
+#	deltafH		-1092.01	kJ/mol
+	-analytic	-6.2823e1 -2.3959e-2 2.9931e3 2.5834e1 5.0850e1
+#	Range		0-200
+	-Vm		71.12 # thermo.com.V8.R6+.tdat
+#	Extrapol	Constant H approx
+#	Ref		WEP+82
+
+MnCl2:4H2O
+	MnCl2:4H2O = Mn+2 + 2 Cl- + 4 H2O
+	log_k		2.7563
+	-delta_H	-10.7019	kJ/mol
+#	deltafH		-1687.41	kJ/mol
+	-analytic	-1.1049e2 -2.3376e-2 4.0458e3 4.3097e1 6.8742e1
+#	Range		0-200
+	-Vm		98.46 # thermo.com.V8.R6+.tdat
+#	Extrapol	Constant H approx
+#	Ref		WEP+82
+
+MnCl2:H2O
+	MnCl2:H2O = H2O + Mn+2 + 2 Cl-
+	log_k		5.5517
+	-delta_H	-50.8019	kJ/mol
+#	deltafH		-789.793	kJ/mol
+	-analytic	-4.5051e1 -2.5923e-2 2.8739e3 1.9674e1 4.8818e1
+#	Range		0-200
+	-Vm		42.27 # gfw/density
+#	Extrapol	Constant H approx
+#	Ref		WEP+82
+
+MnSO4
+	MnSO4 = Mn+2 + SO4-2
+	log_k		2.6561
+	-delta_H	-64.8718	kJ/mol
+#	deltafH		-1065.33	kJ/mol
+	-analytic	-2.3088e2 -8.2694e-2 8.1653e3 9.3256e1 1.2748e2
+#	Range		0-300
+	-Vm		46.46 # gfw/density
+#	Extrapol	Cp integration
+#	Ref		RHF79
+
+Mo
+	Mo + 1.5 O2 + H2O = MoO4-2 + 2 H+
+	log_k		109.3230
+	-delta_H	-693.845	kJ/mol
+#	deltafH		0		kJ/mol
+	-analytic	-2.0021e2 -8.3006e-2 4.1629e4 8.0219e1 -3.4570e5
+#	Range		0-300
+	-Vm		9.387 # thermo.com.V8.R6+.tdat
+#	Extrapol	Cp integration
+#	Ref		RHF79
+
+Molysite
+	FeCl3 = Fe+3 + 3 Cl-
+	log_k		13.5517
+	-delta_H	-151.579	kJ/mol
+#	deltafH		-399.24		kJ/mol
+	-analytic	-3.1810e2 -1.2357e-1 1.3860e4 1.3010e2 2.1637e2
+#	Range		0-300
+	-Vm		55.86 # Webmineral.com
+#	Extrapol	Cp integration
+#	Ref		RHF79
+
+Monohydrocalcite
+	CaCO3:H2O + H+ = Ca+2 + H2O + HCO3-
+	log_k		2.6824
+	-delta_H	-20.5648	kJ/mol
+#	deltafH		-1498.29	kJ/mol
+	-analytic	-7.2614e1 -1.7217e-2 3.1850e3 2.8185e1 5.4111e1
+#	Range		0-200
+	-Vm		49.62 # Webmineral.com
+#	Extrapol	Constant H approx
+#	Ref		RHF79
+
+Monticellite
+	CaMgSiO4 + 4 H+ = Ca+2 + Mg+2 + SiO2 + 2 H2O
+	log_k		29.5852
+	-delta_H	-195.711	kJ/mol
+#	deltafH		-540.8		kcal/mol
+	-analytic	1.5730e1 -3.5567e-3 9.0789e3 -6.3007 1.4166e2
+#	Range		0-300
+	-Vm		51.47
+#	Extrapol	supcrt92
+#	Ref		HDN+78
+
+Montmor-Ca
+	Ca.175Mg.35Al1.65Si4O10(OH)2 + 6 H+ = 0.175 Ca+2 + 0.35 Mg+2 + 1.65 Al+3 + 4 H2O + 4 SiO2
+	log_k		2.4952
+	-delta_H	-100.154	kJ/mol
+#	deltafH		-1361.5		kcal/mol
+	-analytic	2.459e1	-9.080e-2 0 0 0 5.223e-5
+#	Range		0-300
+	-Vm		136.007
+#	Extrapol	supcrt92, Cp integration
+#	Ref		Catalano13, 88db 3 match
+
+Montmor-K
+	K.35Mg.35Al1.65Si4O10(OH)2 + 6 H+ = 0.35 K+ + 0.35 Mg+2 + 1.65 Al+3 + 4 H2O + 4 SiO2
+	log_k		2.1423
+	-delta_H	-88.184		kJ/mol
+#	deltafH		-1362.83	kcal/mol
+	-analytic	2.022e1	-7.624e-2 0 0 0	4.102e-5
+#	Range		0-300
+	-Vm		140.140
+#	Extrapol	supcrt92, Cp integration
+#	Ref		Catalano13, 88db 3 match
+
+Montmor-Mg
+	Mg.525Al1.65Si4O10(OH)2 + 6 H+ = 0.525 Mg+2 + 1.65 Al+3 + 4 H2O + 4 SiO2
+	log_k		2.3879
+	-delta_H	-102.608	kJ/mol
+#	deltafH		-1357.87	kcal/mol
+	-analytic	2.381e1 -9.031e-2 0 0 0 5.203e-5
+#	Range		0-300
+	-Vm		135.042
+#	Extrapol	supcrt92, Cp integration
+#	Ref		Catalano13, 88db 3 match
+
+Montmor-Na
+	Na.35Mg.35Al1.65Si4O10(OH)2 + 6 H+ = 0.35 Mg+2 + 0.35 Na+ + 1.65 Al+3 + 4 H2O + 4 SiO2
+	log_k		2.4844
+	-delta_H	-93.2165	kJ/mol
+#	deltafH		-1360.69	kcal/mol
+	-analytic	2.348e1	-8.604e-2 0 0 0 4.951e-5
+#	Range		0-300
+	-Vm		137.449
+#	Extrapol	supcrt92, Cp integration
+#	Ref		Catalano13, 88db 3 match, but differ from Wilson+06 by 3.4 log K at 0C, 1.7 log K at 300C
+
+Morenosite
+	NiSO4:7H2O = Ni+2 + SO4-2 + 7 H2O
+	log_k		-2.0140
+	-delta_H	12.0185		kJ/mol
+#	deltafH		-2976.46	kJ/mol
+	-analytic	-2.6654e2 -7.2132e-2 6.7983e3 1.0636e2 1.0616e2
+#	Range		0-300
+	-Vm		144.17 # thermo.com.V8.R6+.tdat
+#	Extrapol	Cp integration
+#	Ref		WEP+82
+
+Muscovite
+	KAl3Si3O10(OH)2 + 10 H+ = K+ + 3 Al+3 + 3 SiO2 + 6 H2O
+	log_k		13.5858
+	-delta_H	-243.224	kJ/mol
+#	deltafH		-1427.41	kcal/mol
+	-analytic	3.3085e1 -1.2425e-2 1.2477e4 -2.0865e1 -5.4692e5
+#	Range		0-350
+	-Vm		140.71
+#	Extrapol	supcrt92
+#	Ref		HDN+78
+
+Na
+	Na + H+ + 0.25 O2 = 0.5 H2O + Na+
+	log_k		67.3804
+	-delta_H	-380.185	kJ/mol
+#	deltafH		0		kJ/mol
+	-analytic	-4.0458e1 -8.7899e-3 2.1223e4 1.5927e1 -1.2715e4
+#	Range		0-300
+	-Vm		23.812 # thermo.com.V8.R6+.tdat
+#	Extrapol	Cp integration
+#	Ref		CWM89
+
+Na2CO3
+	Na2CO3 + H+ = HCO3- + 2 Na+
+	log_k		11.1822
+	-delta_H	-39.8526	kJ/mol
+#	deltafH		-1130.68	kJ/mol
+	-analytic	-1.5495e2 -4.3374e-2 6.4821e3 6.3571e1 1.0119e2
+#	Range		0-300
+	-Vm		41.86 # thermo.com.V8.R6+.tdat
+#	Extrapol	Cp integration
+#	Ref		WEP+82
+
+Na2CO3:7H2O
+	Na2CO3:7H2O + H+ = HCO3- + 2 Na+ + 7 H2O
+	log_k		9.9459
+	-delta_H	27.7881		kJ/mol
+#	deltafH		-3199.19	kJ/mol
+	-analytic	-2.0593e2 -3.4509e-3 8.1601e3 7.6594e1 1.3864e2
+#	Range		0-200
+	-Vm		153.71 # thermo.com.V8.R6+.tdat
+#	Extrapol	Constant H approx
+#	Ref		WEP+82
+
+Na2Cr2O7
+	Na2Cr2O7 + H2O = 2 CrO4-2 + 2 H+ + 2 Na+
+	log_k		-10.1597
+	-delta_H	21.9702		kJ/mol
+#	deltafH		-473		kcal/mol
+	-analytic	4.4885e1 -2.4919e-2 -5.0321e3 -1.2430e1 -8.5468e1
+#	Range		0-200
+	-Vm		103.96 # gfw/density
+#	Extrapol	Constant H approx
+#	Ref		76del/hal
+
+Na2CrO4
+	Na2CrO4 = CrO4-2 + 2 Na+
+	log_k		2.9103
+	-delta_H	-19.5225	kJ/mol
+#	deltafH		-320.8		kcal/mol
+	-analytic	5.4985 -9.9008e-3 1.0510e2
+#	Range		0-200
+	-Vm		59.48 # thermo.com.V8.R6+.tdat
+#	Extrapol	Constant H approx
+#	Ref		76del/hal
+
+Na2O
+	Na2O + 2 H+ = H2O + 2 Na+
+	log_k		67.4269
+	-delta_H	-351.636	kJ/mol
+#	deltafH		-99.14		kcal/mol
+	-analytic	-6.3585e1 -8.4695e-3 2.0923e4 2.5601e1 3.2651e2
+#	Range		0-350
+	-Vm		25
+#	Extrapol	supcrt92
+#	Ref		HDN+78
+
+Na2SiO3
+	Na2SiO3 + 2 H+ = H2O + SiO2 + 2 Na+
+	log_k		22.2418
+	-delta_H	-82.7093	kJ/mol
+#	deltafH		-373.19		kcal/mol
+	-analytic	-3.4928e1 5.6905e-3 1.0284e4 1.1197e1 -6.0134e5
+#	Range		0-300
+	-Vm		50.86 # thermo.com.V8.R6+.tdat
+#	Extrapol	Cp integration
+#	Ref		73bar/kna
+
+Na2U2O7
+	Na2U2O7 + 6 H+ = 2 Na+ + 2 UO2+2 + 3 H2O
+	log_k		22.5917
+	-delta_H	-172.314	kJ/mol
+#	deltafH		-3203.8		kJ/mol
+	-analytic	-8.6640e1 -1.0903e-2 1.1841e4 2.9406e1 1.8479e2
+#	Range		0-300
+	-Vm		95.34 # thermo.com.V8.R6+.tdat
+#	Extrapol	Cp integration
+#	Ref		92gre/fug
+
+NaFeO2
+	NaFeO2 + 4 H+ = Fe+3 + Na+ + 2 H2O
+	log_k		19.8899
+	-delta_H	-163.339	kJ/mol
+#	deltafH		-698.218	kJ/mol
+	-analytic	-7.0047e1 -9.6226e-3 1.0647e4 2.3071e1 1.8082e2
+#	Range		0-200
+	-Vm		33.48 # thermo.com.V8.R6+.tdat
+#	Extrapol	Constant H approx
+#	Ref		WEP+82
+
+NaUO3
+	NaUO3 + 2 H+ = H2O + Na+ + UO2+
+	log_k		8.3371
+	-delta_H	-56.365		kJ/mol
+#	deltafH		-1494.9		kJ/mol
+	-analytic	-3.6363e1 7.0505e-4 4.5359e3 1.1828e1 7.0790e1
+#	Range		0-300
+	-Vm		42.56 # gfw/density
+#	Extrapol	Cp integration
+#	Ref		92gre/fug
+
+Nahcolite
+	NaHCO3 = HCO3- + Na+
+	log_k		-0.1118
+	-delta_H	17.0247		kJ/mol
+#	deltafH		-226.4		kcal/mol
+	-analytic	-2.2282e2 -5.9693e-2 5.4887e3 8.9744e1 8.5712e1
+#	Range		0-300
+	-Vm		38.62 # thermo.com.V8.R6+.tdat
+#	Extrapol	Cp integration
+#	Ref		73bar/kna
+
+Nantokite
+	CuCl = Cl- + Cu+
+	log_k	-6.7623
+	-delta_H	41.9296		kJ/mol
+#	deltafH		-137.329	kJ/mol
+	-analytic	-2.2442e1 -1.1201e-2 -1.8709e3 1.0221e1 -3.1763e1
+#	Range		0-200
+	-Vm		23.92 # thermo.com.V8.R6+.tdat
+#	Extrapol	Constant H approx
+#	Ref		WEP+82
+
+Natron
+	Na2CO3:10H2O + H+ = HCO3- + 2 Na+ + 10 H2O
+	log_k		9.6102
+	-delta_H	50.4781		kJ/mol
+#	deltafH		-4079.39	kJ/mol
+	-analytic	-1.9981e2 -2.9247e-2 5.2937e3 8.0973e1 8.2662e1
+#	Range		0-300
+	-Vm		195.99 # thermo.com.V8.R6+.tdat
+#	Extrapol	Cp integration
+#	Ref		WEP+82
+
+Natrosilite
+	Na2Si2O5 + 2 H+ = H2O + 2 Na+ + 2 SiO2
+	log_k		18.1337
+	-delta_H	-51.7686	kJ/mol
+#	deltafH		-590.36		kcal/mol
+	-analytic	-2.7628e1 1.6865e-2 1.3302e4 4.2356 -1.2828e6
+#	Range		0-300
+	-Vm		72.57 # thermo.com.V8.R6+.tdat
+#	Extrapol	Cp integration
+#	Ref		77bar/kna
+
+Nepheline
+	NaAlSiO4 + 4 H+ = Al+3 + Na+ + SiO2 + 2 H2O
+	log_k		13.8006
+	-delta_H	-135.068	kJ/mol
+#	deltafH		-500.241	kcal/mol
+	-analytic	-2.4856e1 -8.8171e-3 8.5653e3 6.0904 -2.2786e5
+#	Range		0-350
+	-Vm		54.16
+#	Extrapol	supcrt92
+#	Ref		HDN+78
+
+Nesquehonite
+	MgCO3:3H2O + H+ = HCO3- + Mg+2 + 3 H2O
+	log_k		4.9955
+	-delta_H	-36.1498	kJ/mol
+#	deltafH		-472.576	kcal/mol
+	-analytic	1.3771e2 -6.0397e-2 -3.5049e4 -1.8831e1 4.4213e6
+#	Range		0-50
+	-Vm		74.79
+#	Extrapol	supcrt92
+#	Ref		HDN+78
+
+NH4Cl 
+	NH4Cl = NH4+ + Cl-
+	log_k		1.3252
+	-analytic	-3.078 1.550e-2 0 0 0 -3.451e-6  
+#	Range		0-30
+	-Vm		34.96
+#	Extrapol	Marion+12
+#	Ref		Marion+12, WangLi11 match 
+
+NH4-feldspar # Buddingtonite (sometimes with +0.5 H2O, especially at low temp)
+	NH4AlSi3O8 + 4H+ = NH4+ + Al+3 + 3 SiO2 + 2 H2O
+	log_k		-2.7243
+	-analytic	-7.434e1 3.080e-1 0 0 0 -2.270e-4
+#	Range		25-325
+	-Vm		114.78 # Webmineral.com (Hovis04: 109.08-112.23)
+#	Extrapol	N17
+#	Ref		Wat81
+
+NH4HCO3
+	NH4HCO3 = NH4+ + HCO3-
+	log_k		-0.0207
+	-analytic	-1.587e1 9.703e-2 0 0 0 -1.472e-4
+#	Range		0-40
+	-Vm		50.04
+#	Extrapol	Marion+12
+#	Ref		Marion+12
+
+NH4-muscovite # Tobelite
+	NH4Al3Si3O10(OH)2 + 10 H+ = NH4+ + 3 Al+3 + 3 SiO2 + 6 H2O
+	log_k		6.8109
+	-analytical	-6.638e1 3.170e-1 0 0 0 -2.386e-4
+#	Range		25-325
+	-Vm		146.07 # Hovis04
+#	Extrapol	N17
+#	Ref		Wat81
+
+Ni
+	Ni + 2 H+ + 0.5 O2 = H2O + Ni+2
+	log_k		50.9914
+	-delta_H	-333.745	kJ/mol
+#	deltafH		0		kcal/mol
+	-analytic	-5.8308e1 -2.0133e-2 1.8444e4 2.1590e1 2.8781e2
+#	Range		0-350
+	-Vm		6.588
+#	Extrapol	supcrt92
+#	Ref		HDN+78
+
+Ni(OH)2
+	Ni(OH)2 + 2 H+ = Ni+2 + 2 H2O
+	log_k		12.7485
+	-delta_H	-95.6523	kJ/mol
+#	deltafH		-529.998	kJ/mol
+	-analytic	-6.5279e1 -5.9499e-3 7.3471e3 2.2290e1 1.2479e2
+#	Range		0-200
+	-Vm		22.34 # thermo.com.V8.R6+.tdat
+#	Extrapol	Constant H approx
+#	Ref		WEP+82
+
+Ni2SiO4
+	Ni2SiO4 + 4 H+ = SiO2 + 2 H2O + 2 Ni+2
+	log_k		14.3416
+	-delta_H	-127.629	kJ/mol
+#	deltafH		-341.705	kcal/mol
+	-analytic	-4.0414e1 -1.1194e-2 9.6515e3 1.2026e1 -3.6336e5
+#	Range		0-300
+	-Vm		42.61 # thermo.com.V8.R6+.tdat
+#	Extrapol	Cp integration
+#	Ref		74nau/ryz
+
+NiCl2
+	NiCl2 = Ni+2 + 2 Cl-
+	log_k		8.6113
+	-delta_H	-82.7969	kJ/mol
+#	deltafH		-305.336	kJ/mol
+	-analytic	-1.2416 -2.3139e-2 2.6529e3 3.1696 4.5052e1
+#	Range		0-200
+	-Vm		36.70 # thermo.com.V8.R6+.tdat
+#	Extrapol	Constant H approx
+#	Ref		WEP+82
+
+NiCl2:2H2O
+	NiCl2:2H2O = Ni+2 + 2 Cl- + 2 H2O
+	log_k		3.9327
+	-delta_H	-37.6746	kJ/mol
+#	deltafH		-922.135	kJ/mol
+	-analytic	-4.8814e1 -2.2602e-2 2.5951e3 2.0518e1 4.4086e1
+#	Range		0-200
+	-Vm		64.07 # thermo.com.V8.R6+.tdat
+#	Extrapol	Constant H approx
+#	Ref		WEP+82
+
+NiSO4
+	NiSO4 = Ni+2 + SO4-2
+	log_k		5.3197
+	-delta_H	-90.5092	kJ/mol
+#	deltafH		-873.066	kJ/mol
+	-analytic	-1.8878e2 -7.6403e-2 7.9412e3 7.6866e1 1.2397e2
+#	Range		0-300
+	-Vm		42.05 # thermo.com.V8.R6+.tdat
+#	Extrapol	Cp integration
+#	Ref		WEP+82
+
+NiSO4:6H2O(alpha)
+	NiSO4:6H2O = Ni+2 + SO4-2 + 6 H2O
+	log_k		-2.0072
+	-delta_H	4.37983		kJ/mol
+#	deltafH		-2682.99	kJ/mol
+	-analytic	-1.1937e2 -1.3785e-2 4.1543e3 4.3454e1 7.0587e1
+#	Range		0-200
+	-Vm		126.6 # thermo.com.V8.R6+.tdat
+#	Extrapol	Constant H approx
+#	Ref		WEP+82
+
+Nickelbischofite
+	NiCl2:6H2O = Ni+2 + 2 Cl- + 6 H2O
+	log_k		3.1681
+	-delta_H	0.064088	kJ/mol
+#	deltafH		-2103.23	kJ/mol
+	-analytic	-1.4340e2 -2.1257e-2 5.1858e3 5.4759e1 8.8112e1
+#	Range		0-200
+	-Vm		123.15 # thermo.com.V8.R6+.tdat
+#	Extrapol	Constant H approx
+#	Ref		WEP+82
+
+Ningyoite
+	CaUP2O8:2H2O + 2 H+ = Ca+2 + U+4 + 2 H2O + 2 HPO4-2
+	log_k		-29.7931
+	-delta_H	-36.4769	kJ/mol
+#	deltafH		-1016.65	kcal/mol
+	-analytic	-1.0274e2 -4.9041e-2 1.7779e3 3.2973e1 3.0227e1
+#	Range		0-200
+	-Vm		116.77 # Webmineral.com
+#	Extrapol	Constant H approx
+#	Ref		78lan
+
+Niter
+	KNO3 = K+ + NO3-
+	log_k		-0.2061
+	-delta_H	35.4794		kJ/mol
+#	deltafH		-494.46		kJ/mol
+	-analytic	-6.5607e1 -2.8165e-2 -4.0131e2 3.0361e1 -6.2425
+#	Range		0-300
+	-Vm		48.04 # Marion+05
+#	Extrapol	Cp integration
+#	Ref		RHF79
+
+Nontronite-Ca
+	Ca.175Fe2Al.35Si3.65H2O12 + 7.4 H+ = 0.175 Ca+2 + 0.35 Al+3 + 2 Fe+3 + 3.65 SiO2 + 4.7 H2O
+	log_k		-11.5822
+	-delta_H	-38.138		kJ/mol
+#	deltafH		-1166.7		kcal/mol
+	-analytic	3.697 -4.892e-2 0 0 0 1.489e-5
+#	Range		0-300
+	-Vm		137.780
+#	Extrapol	supcrt92, Cp integration
+#	Ref		Catalano13, 78wol differ by 2.6 log K at 0C, 0.2 log K at 300C
+
+Nontronite-K
+	K.35Fe2Al.35Si3.65H2O12 + 7.4 H+ = 0.35 Al+3 + 0.35 K+ + 2 Fe+3 + 3.65 SiO2 + 4.7 H2O
+	log_k		-11.8648
+	-delta_H	-26.5822	kJ/mol
+#	deltafH		-1167.93	kcal/mol
+	-analytic	-1.959 -3.115e-2 0 0 0 1.139e-6
+#	Range		0-300
+	-Vm		141.913
+#	Extrapol	supcrt92, Cp integration
+#	Ref		Catalano13, 78wol differ by 1.1 log K at 0C, 0.5 log K at 300C
+
+Nontronite-Mg
+	Mg.175Fe2Al.35Si3.65H2O12 + 7.4 H+ = 0.175 Mg+2 + 0.35 Al+3 + 2 Fe+3 + 3.65 SiO2 + 4.7 H2O
+	log_k		-11.6200
+	-delta_H	-41.1779	kJ/mol
+#	deltafH		-1162.93	kcal/mol
+	-analytic	2.476 -4.730e-2 0 0 0 1.382e-5
+#	Range		0-300
+	-Vm		136.815
+#	Extrapol	supcrt92, Cp integration
+#	Ref		Catalano13, 78wol
+
+Nontronite-Na
+	Na.35Fe2Al.35Si3.65H2O12 + 7.4 H+ = 0.35 Al+3 + 0.35 Na+ + 2 Fe+3 + 3.65 SiO2 + 4.7 H2O
+	log_k		-11.5263
+	-delta_H	-31.5687	kJ/mol
+#	deltafH		-1165.8		kcal/mol
+	-analytic	1.106 -4.045e-2 0 0 0 9.229e-6
+#	Range		0-300
+	-Vm		139.221
+#	Extrapol	supcrt92, Cp integration
+#	Ref		Catalano13, 78wol differ by 1.7 log K at 0C, 0.2 log K at 300C
+
+Okenite
+	CaSi2O4(OH)2:H2O + 2 H+ = Ca+2 + 2 SiO2 + 3 H2O
+	log_k		10.3816
+	-delta_H	-19.4974	kJ/mol
+#	deltafH		-749.641	kcal/mol
+	-analytic	-7.7353e1 1.5091e-2 1.3023e4 2.1337e1 -1.1831e6
+#	Range		0-300
+	-Vm		94.77 # thermo.com.V8.R6+.tdat
+#	Extrapol	Cp integration
+#	Ref		82sar/bar
+
+P
+	P + 1.5 H2O + 1.25 O2 = HPO4-2 + 2 H+
+	log_k		132.1032
+	-delta_H	-848.157	kJ/mol
+#	deltafH		0		kJ/mol
+	-analytic	-9.2727e1 -6.8342e-2 4.3465e4 4.0156e1 6.7826e2
+#	Range		0-300
+	-Vm		17.2 # thermo.com.V8.R6+.tdat
+#	Extrapol	Cp integration
+#	Ref		CWM89
+
+Paragonite
+	NaAl3Si3O10(OH)2 + 10 H+ = Na+ + 3 Al+3 + 3 SiO2 + 6 H2O
+	log_k		17.5220
+	-delta_H	-275.056	kJ/mol
+#	deltafH		-1416.96	kcal/mol
+	-analytic	3.5507e1 -1.0720e-2 1.3519e4 -2.2283e1 -4.5657e5
+#	Range		0-350
+	-Vm		132.53
+#	Extrapol	supcrt92
+#	Ref		HDN+78, differ by 2.5 log K at 0C, 0.6 log K at 350C, but match Wilson+06
+
+Pargasite
+	NaCa2Al3Mg4Si6O22(OH)2 + 22 H+ = Na+ + 2 Ca+2 + 3 Al+3 + 4 Mg+2 + 6 SiO2 + 12 H2O
+	log_k		101.9939
+	-delta_H	-880.205	kJ/mol
+#	deltafH		-3016.62	kcal/mol
+	-analytic	-6.7889e1 -3.7817e-2 5.0493e4 9.2705 -1.0163e6
+#	Range		0-350
+	-Vm		273.5
+#	Extrapol	supcrt92
+#	Ref		HDN+78
+
+Periclase
+	MgO + 2 H+ = H2O + Mg+2
+	log_k		21.3354
+	-delta_H	-150.139	kJ/mol
+#	deltafH		-143.8		kcal/mol
+	-analytic	-8.8465e1 -1.8390e-2 1.0414e4 3.2469e1 1.6253e2
+#	Range		0-350
+	-Vm		11.248
+#	Extrapol	supcrt92
+#	Ref		HDN+78
+
+Petalite
+	LiAlSi4O10 + 4 H+ = Al+3 + Li+ + 2 H2O + 4 SiO2
+	log_k		-3.8153
+	-delta_H	-13.1739	kJ/mol
+#	deltafH		-4886.15	kJ/mol
+	-analytic	-6.6355 2.4316e-2 1.5949e4 -1.3341e1 -2.2265e6
+#	Range		0-300
+	-Vm		128.4 # thermo.com.V8.R6+.tdat
+#	Extrapol	Cp integration
+#	Ref		WEP+82
+
+Phlogopite
+	KAlMg3Si3O10(OH)2 + 10 H+ = Al+3 + K+ + 3 Mg+2 + 3 SiO2 + 6 H2O
+	log_k		37.4400
+	-delta_H	-310.503	kJ/mol
+#	deltafH		-1488.07	kcal/mol
+	-analytic	-8.7730e1 -1.7253e-2 2.3748e4 2.4465e1 -8.9045e5
+#	Range		0-350
+	-Vm		149.66
+#	Extrapol	supcrt92
+#	Ref		HDN+78
+
+Polydymite
+	Ni3S4 + 2 H+ = S2-2 + 2 HS- + 3 Ni+2
+	log_k		-48.9062
+#	deltafH		-78.014		kcal/mol
+	-analytic	-1.8030e1 -4.6945e-2 -1.1557e4 8.8339 -1.9625e2
+#	Range		0-200
+	-Vm		64.14 # thermo.com.V8.R6+.tdat
+#	Extrapol	Constant H approx
+#	Ref		78vau/cra
+
+Portlandite
+	Ca(OH)2 + 2 H+ = Ca+2 + 2 H2O
+	log_k		22.5552
+	-delta_H	-128.686	kJ/mol
+#	deltafH		-986.074	kJ/mol
+	-analytic	-8.3848e1 -1.8373e-2 9.3154e3 3.2584e1 1.4538e2
+#	Range		0-300
+	-Vm		33.056 # thermo.com.V8.R6+.tdat
+#	Extrapol	Cp integration
+#	Ref		RHF79
+
+Prehnite
+	Ca2Al2Si3O10(OH)2 + 10 H+ = 2 Al+3 + 2 Ca+2 + 3 SiO2 + 6 H2O
+	log_k		32.9305
+	-delta_H	-311.875	kJ/mol
+#	deltafH		-1481.65	kcal/mol
+	-analytic	-3.5763e1 -2.1396e-2 2.0167e4 6.3554 -7.4967e5
+#	Range		0-350
+	-Vm		140.33
+#	Extrapol	supcrt92
+#	Ref		HDN+78
+
+Pseudowollastonite
+	CaSiO3 + 2 H+ = Ca+2 + H2O + SiO2
+	log_k		13.9997
+	-delta_H	-79.4625	kJ/mol
+#	deltafH		-388.9		kcal/mol
+	-analytic	2.6691e1 6.3323e-3 5.5723e3 -1.1822e1 -3.6038e5
+#	Range		0-300
+	-Vm		40.08 # thermo.com.V8.R6+.tdat
+#	Extrapol	Cp integration
+#	Ref		77bar/kna
+
+Pyridine
+	C5H5N + 6.25 O2 = 5 CO2 + 2.5 H2O + 0.5 N2
+	log_k		490.7474
+	-delta_H	-669.9574	kcal/mol
+	-analytic	1071.04 -2.50773 0 0 0 0.00188
+#	Range		0-350
+	-Vm		64.4
+#	Extrapol	supcrt92
+#	Ref		Hel+98
+
+Pyrite
+	FeS2 + H2O = 0.25 H+ + 0.25 SO4-2 + Fe+2 + 1.75 HS-
+	log_k		-24.6534
+	-delta_H	109.535		kJ/mol
+#	deltafH		-41		kcal/mol
+	-analytic	-2.4195e2 -8.7948e-2 -6.2911e2 9.9248e1 -9.7454
+#	Range		0-350
+	-Vm		23.94
+#	Extrapol	supcrt92
+#	Ref		HDN+78
+
+Pyrolusite
+	MnO2 = 0.5 Mn+2 + 0.5 MnO4-2
+	log_k		-17.6439
+	-delta_H	83.3804		kJ/mol
+#	deltafH		-520.031	kJ/mol
+	-analytic	-1.1541e2 -4.1665e-2 -1.8960e3 4.7094e1 -2.9551e1
+#	Range		0-300
+	-Vm		18.38 # Webmineral.com
+#	Extrapol	Cp integration
+#	Ref		RHF79
+
+Pyrophyllite
+	Al2Si4O10(OH)2 + 6 H+ = 2 Al+3 + 4 H2O + 4 SiO2
+	log_k		0.4397
+	-delta_H	-102.161	kJ/mol
+#	deltafH		-1345.31	kcal/mol
+	-analytic	1.1066e1 1.2707e-2 1.6417e4 -1.9596e1 -1.8791e6
+#	Range		0-350
+	-Vm		126.6
+#	Extrapol	supcrt92
+#	Ref		HDN+78, Wilson+06 match
+
+Pyrrhotite
+	FeS + H+ = Fe+2 + HS-
+	log_k		-3.7193
+	-delta_H	-7.9496		kJ/mol
+#	deltafH		-24		kcal/mol
+	-analytic	-1.5785e2 -5.2258e-2 3.9711e3 6.3195e1 6.2012e1
+#	Range		0-350
+	-Vm		18.2
+#	Extrapol	supcrt92
+#	Ref		HDN+78
+
+Quartz
+	SiO2 = SiO2
+	log_k		-3.9993
+	-delta_H	32.949		kJ/mol
+#	deltafH		-217.65		kcal/mol
+	-analytic	7.7698e-2 1.0612e-2 3.4651e3 -4.3551 -7.2138e5
+#	Range		0-350
+	-Vm		22.68
+#	Extrapol	supcrt92
+#	Ref		HDN+78
+
+Rankinite
+	Ca3Si2O7 + 6 H+ = 2 SiO2 + 3 Ca+2 + 3 H2O
+	log_k		51.9078
+	-delta_H	-302.089	kJ/mol
+#	deltafH		-941.7		kcal/mol
+	-analytic	-9.6393e1 -1.6592e-2 2.4832e4 3.2541e1 -9.4630e5
+#	Range		0-300
+	-Vm		96.13 # thermo.com.V8.R6+.tdat
+#	Extrapol	Cp integration
+#	Ref		77bar/kna
+
+Rhodochrosite
+	MnCO3 + H+ = HCO3- + Mn+2
+	log_k		-0.1928
+	-delta_H	-21.3426	kJ/mol
+#	deltafH		-212.521	kcal/mol
+	-analytic	-1.6195e2 -4.9344e-2 5.0937e3 6.4402e1 7.9531e1
+#	Range		0-350
+	-Vm		31.075
+#	Extrapol	supcrt92
+#	Ref		HDN+78
+
+Rhodonite
+	MnSiO3 + 2 H+ = H2O + Mn+2 + SiO2
+	log_k		9.7301
+	-delta_H	-64.7121	kJ/mol
+#	deltafH		-1319.42	kJ/mol
+	-analytic	2.0585e1 4.9941e-3 4.5816e3 -9.8212 -3.0658e5
+#	Range		0-300
+	-Vm		35.87 # Webmineral.com
+#	Extrapol	Cp integration
+#	Ref		RHF79
+
+Ripidolite
+	Mg3Fe2Al2Si3O10(OH)8 + 16 H+ = 2 Al+3 + 2 Fe+2 + 3 Mg+2 + 3 SiO2 + 12 H2O
+	log_k		60.9638
+	-delta_H	-572.472	kJ/mol
+#	deltafH		-1947.87	kcal/mol
+	-analytic	2.122e2 -6.025e-1 0 0 0 4.579e-4
+#	Range		0-300
+	-Vm		208.614
+#	Extrapol	supcrt92
+#	Ref		Catalano13
+
+Rutherfordine
+	UO2CO3 + H+ = HCO3- + UO2+2
+	log_k		-4.1064
+	-delta_H	-19.4032	kJ/mol
+#	deltafH		-1689.53	kJ/mol
+	-analytic	-8.8224e1 -3.1434e-2 2.6675e3 3.4161e1 4.1650e1
+#	Range		0-300
+	-Vm		57.90 # Webmineral.com
+#	Extrapol	Cp integration
+#	Ref		92gre/fug
+
+Rutile
+	TiO2 + 2 H2O = Ti(OH)4
+	log_k		-9.6452
+#	deltafH		-226.107	kcal/mol
+	-Vm		18.82
+#	Ref		RHF79
+
+S
+	S + H2O = 0.5 O2 + H+ + HS-
+	log_k		-45.0980
+	-delta_H	263.663		kJ/mol
+#	deltafH		0		kJ/mol
+	-analytic	-8.8928e1 -2.8454e-2 -1.1516e4 3.6747e1 -1.7966e2
+#	Range		0-300
+	-Vm		15.511 # thermo.com.V8.R6+.tdat
+#	Extrapol	Cp integration
+#	Ref		CWM89
+
+Saleeite
+	Mg(UO2)2(PO4)2 + 2 H+ = Mg+2 + 2 HPO4-2 + 2 UO2+2
+	log_k		-19.4575
+	-delta_H	-110.816	kJ/mol
+#	deltafH		-1189.61	kcal/mol
+	-analytic	-6.0028e1 -4.4391e-2 3.9168e3 1.6428e1 6.6533e1
+#	Range		0-200
+	-Vm		285.77 # Webmineral.com
+#	Extrapol	Constant H approx
+#	Ref		78lan
+
+Sanidine_high
+	KAlSi3O8 + 4 H+ = Al+3 + K+ + 2 H2O + 3 SiO2
+	log_k		0.9239
+	-delta_H	-35.0284	kJ/mol
+#	deltafH		-946.538	kcal/mol
+	-analytic	-3.4889 1.4495e-2 1.2856e4 -9.8978 -1.6572e6
+#	Range		0-350
+	-Vm		109.008
+#	Extrapol	supcrt92
+#	Ref		HDN+78
+
+Saponite-Fe-Ca
+	Ca.175Fe3Al.35Si3.65O10(OH)2 + 7.4 H+ = 0.175 Ca+2 + 0.35 Al+3 + 3 Fe+2 + 3.65 SiO2 + 4.7 H2O
+	log_k		20.3624
+	-analytic	5.992e1 -1.681e-1 0 0 0 1.174e-4
+#	Range		0-300
+	-Vm		143.506
+#	Extrapol	supcrt92
+#	Ref		Catalano13
+
+Saponite-Fe-Fe
+	Fe3.175Al.35Si3.65O10(OH)2 + 7.4 H+ = 0.35 Al+3 + 3.175 Fe+2 + 3.65 SiO2 + 4.7 H2O
+	log_k		18.9359
+	-analytic	5.762e1 -1.630e-1 0 0 0 1.099e-4
+#	Range		0-300
+	-Vm		142.672
+#	Extrapol	supcrt92
+#	Ref		Catalano13
+
+Saponite-Fe-K
+	K.35Fe3Al.35Si3.65O10(OH)2 + 7.4 H+ = 0.35 K+ + 0.35 Al+3 + 3 Fe+2 + 3.65 SiO2 + 4.7 H2O
+	log_k		18.7937
+	-analytic	5.427e1 -1.504e-1 0 0 0 1.037e-4
+#	Range		0-300
+	-Vm		147.639
+#	Extrapol	supcrt92
+#	Ref		Catalano13
+
+Saponite-Fe-Mg
+	Mg.175Fe3Al.35Si3.65O10(OH)2 + 7.4 H+ = 0.175 Mg+2 + 0.35 Al+3 + 3 Fe+2 + 3.65 SiO2 + 4.7 H2O
+	log_k		19.5290
+	-analytic	5.870e1 -1.665e-1 0 0 0 1.163e-4
+#	Range		0-300
+	-Vm		142.541
+#	Extrapol	supcrt92
+#	Ref		Catalano13
+
+Saponite-Fe-Na
+	Na.35Fe3Al.35Si3.65O10(OH)2 + 7.4 H+ = 0.35 Na+ + 0.35 Al+3 + 3 Fe+2 + 3.65 SiO2 + 4.7 H2O
+	log_k		19.7977
+	-analytic	5.733e1 -1.597e-1 0 0 0 1.117e-4
+#	Range		0-300
+	-Vm		144.947
+#	Extrapol	supcrt92
+#	Ref		Catalano13
+
+Saponite-Mg-Ca
+	Ca.175Mg3Al.35Si3.65O10(OH)2 + 7.4 H+ = 0.175 Ca+2 + 0.35 Al+3 + 3 Mg+2 + 3.65 SiO2 + 4.7 H2O
+	log_k		26.2900
+	-delta_H	-207.971	kJ/mol
+#	deltafH		-1436.51	kcal/mol
+	-analytic	8.088e1 -2.233e-1 0 0 0 1.655e-4
+#	Range		0-300
+	-Vm		141.250
+#	Extrapol	supcrt92, Cp integration
+#	Ref		Catalano13, 78wol match
+
+Saponite-Mg-Fe
+	Fe.175Mg3Al.35Si3.65O10(OH)2 + 7.4 H+ = 0.175 Fe+2 + 0.35 Al+3 + 3 Mg+2 + 3.65 SiO2 + 4.7 H2O
+	log_k		27.6789
+	-analytic	7.825e1 -2.180e-1 0 0 0 1.612e-4
+#	Range		0-300
+	-Vm		140.416
+#	Extrapol	supcrt92
+#	Ref		Catalano13
+
+Saponite-Mg-K
+	K.35Mg3Al.35Si3.65O10(OH)2 + 7.4 H+ = 0.35 Al+3 + 0.35 K+ + 3 Mg+2 + 3.65 SiO2 + 4.7 H2O
+	log_k		26.0075
+	-delta_H	-196.402	kJ/mol
+#	deltafH		-1437.74	kcal/mol
+	-analytic	7.522e1 -2.055e-1 0 0 0 1.517e-4
+#	Range		0-300
+	-Vm		145.383
+#	Extrapol	supcrt92, Cp integration
+#	Ref		Catalano13, 78wol differ by 1.7 log K at 0C, 0.7 log K at 300C
+
+Saponite-Mg-Mg
+	Mg3.175Al.35Si3.65O10(OH)2 + 7.4 H+ = 0.35 Al+3 + 3.175 Mg+2 + 3.65 SiO2 + 4.7 H2O
+	log_k		26.2523
+	-delta_H	-210.822	kJ/mol
+#	deltafH		-1432.79	kcal/mol
+	-analytic	7.965e1 -2.217e-1 0 0 0 1.644e-4
+#	Range		0-300
+	-Vm		140.285
+#	Extrapol	supcrt92, Cp integration
+#	Ref		Catalano13, 78wol differ by 2.2 log K at 0C, 0.6 log K at 300C
+
+Saponite-Mg-Na
+	Na.35Mg3Al.35Si3.65O10(OH)2 + 7.4 H+ = 0.35 Al+3 + 0.35 Na+ + 3 Mg+2 + 3.65 SiO2 + 4.7 H2O
+	log_k		26.3459
+	-delta_H	-201.401	kJ/mol
+#	deltafH		-1435.61	kcal/mol
+	-analytic	7.829e1 -2.148e-1 0 0 0 1.598e-4
+#	Range		0-300
+	-Vm		142.691
+#	Extrapol	supcrt92, Cp integration
+#	Ref		Catalano13, 78wol differ by 2.4 log K at 0C, 0.7 log K at 300C
+
+Sc
+	Sc + 3 H+ + 0.75 O2 = Sc+3 + 1.5 H2O
+	log_k		167.2700
+	-delta_H	-1033.87	kJ/mol
+#	deltafH 	0		kJ/mol
+	-analytic	-6.6922e1 -2.9150e-2 5.4559e4 2.4189e1 8.5137e2
+#	Range		0-300
+	-Vm		15.038 # thermo.com.V8.R6+.tdat
+#	Extrapol	Cp integration
+#	Ref		RHF79
+
+Scacchite
+	MnCl2 = Mn+2 + 2 Cl-
+	log_k		8.7785
+	-delta_H	-73.4546	kJ/mol
+#	deltafH		-481.302	kJ/mol
+	-analytic	-2.3476e2 -8.2437e-2 9.0088e3 9.6128e1 1.4064e2
+#	Range		0-300
+	-Vm		42.27 # Webmineral.com
+#	Extrapol	Cp integration
+#	Ref		WEP+82
+
+Schoepite
+	UO3:2H2O + 2 H+ = UO2+2 + 3 H2O
+	log_k		4.8333
+	-delta_H	-50.415		kJ/mol
+#	deltafH		-1826.1		kJ/mol
+	-analytic	1.3645e1 1.0884e-2 2.5412e3 -8.3167e0 3.9649e1
+#	Range		0-300
+	-Vm		66.08 # thermo.com.V8.R6+.tdat
+#	Extrapol	Cp integration
+#	Ref		92gre/fug
+
+Sepiolite
+	Mg4Si6O15(OH)2:6H2O + 8 H+ = 4 Mg+2 + 6 SiO2 + 11 H2O
+	log_k		30.4439
+	-delta_H	-157.339	kJ/mol
+#	deltafH		-2418		kcal/mol
+	-analytic	1.8690e1 4.7544e-2 2.6765e4 -2.5301e1 -2.6498e6
+#	Range		0-350
+	-Vm		285.6
+#	Extrapol	supcrt92
+#	Ref		HDN+78
+
+Si
+	Si + O2 = SiO2
+	log_k		148.9059
+	-delta_H	-865.565	kJ/mol
+#	deltafH		0		kJ/mol
+	-analytic	-5.7245e2 -7.6302e-2 8.3516e4 2.0045e2 -2.8494e6
+#	Range		0-300
+	-Vm		12.056 # thermo.com.V8.R6+.tdat
+#	Extrapol	Cp integration
+#	Ref		CWM89
+
+Sillimanite
+	Al2SiO5 + 6 H+ = SiO2 + 2 Al+3 + 3 H2O
+	log_k		16.3080
+	-delta_H	-238.442	kJ/mol
+#	deltafH		-615.099	kcal/mol
+	-analytic	-7.1610e1 -3.2196e-2 1.2493e4 2.2449e1 1.9496e2
+#	Range		0-350
+	-Vm		49.9
+#	Extrapol	supcrt92
+#	Ref		HDN+78
+
+SiO2(am)
+	SiO2 = SiO2
+        log_k		-2.7136
+	-delta_H	20.0539		kJ/mol
+#	deltafH		-214.568	kcal/mol
+	-analytic	1.2109 7.0767e-3 2.3634e3 -3.4449 -4.8591e5
+#	Range		0-325
+	-Vm		29
+#	Extrapol	supcrt92
+#	Ref		HDN+78
+
+Sm
+	Sm + 2 H+ + 0.5 O2 = H2O + Sm+2
+	log_k		133.1614
+	-delta_H	-783.944	kJ/mol
+#	deltafH 	0		kJ/mol
+	-analytic	-7.1599e1 -2.0083e-2 4.2693e4 2.7291e1 6.6621e2
+#	Range		0-300
+	-Vm		19.98 # thermo.com.V8.R6+.tdat
+#	Extrapol	Cp integration
+#	Ref		RHF79
+
+Smectite-high-Fe-Mg
+        Ca.025Na.1K.2Fe.5Fe.2Mg1.15Al1.25Si3.5H2O12 + 8 H+ = 0.025 Ca+2 + 0.1 Na+ + 0.2 Fe+3 + 0.2 K+ + 0.5 Fe+2 + 1.15 Mg+2 + 1.25 Al+3 + 3.5 SiO2 + 5 H2O 
+	log_k		17.4200
+	-delta_H	-199.841	kJ/mol
+#	deltafH		-1351.39	kcal/mol
+	-analytic	-9.6102 1.2551e-3 1.8157e4 -7.9862 -1.3005e6
+#	Range		0-300
+	-Vm		139.07 # thermo.com.V8.R6+.tdat
+#	Extrapol	Cp integration
+#	Ref		78wol
+
+Smectite-low-Fe-Mg
+        Ca.02Na.15K.2Fe.29Fe.16Mg.9Al1.25Si3.75H2O12 + 7 H+ = 0.02 Ca+2 + 0.15 Na+ + 0.16 Fe+3 + 0.2 K+ + 0.29 Fe+2 + 0.9 Mg+2 + 1.25 Al+3 + 3.75 SiO2 + 4.5 H2O 
+	log_k		11.0405
+	-delta_H	-144.774	kJ/mol
+#	deltafH		-1352.12	kcal/mol
+	-analytic	-1.7003e1 6.9848e-3 1.8359e4 -6.8896 -1.6637e6
+#	Range		0-300
+	-Vm		139.39 # thermo.com.V8.R6+.tdat
+#	Extrapol	Cp integration
+#	Ref		78wol
+
+Smithsonite
+	ZnCO3 + H+ = HCO3- + Zn+2
+	log_k		0.4633
+	-delta_H	-30.5348	kJ/mol
+#	deltafH		-194.26		kcal/mol
+	-analytic	-1.6452e2 -5.0231e-2 5.5925e3 6.5139e1 8.7314e1
+#	Range		0-350
+	-Vm		28.275
+#	Extrapol	supcrt92
+#	Ref		HDN+78
+
+Sphaerocobaltite
+	CoCO3 + H+ = Co+2 + HCO3-
+	log_k		-0.2331
+	-delta_H	-30.7064	kJ/mol
+#	deltafH		-171.459	kcal/mol
+	-analytic	-1.5709e2 -4.8957e-2 5.3158e3 6.2075e1 8.2995e1
+#	Range		0-300
+	-Vm		28.8 # thermo.com.V8.R6+.tdat
+#	Extrapol	Cp integration
+#	Ref		84sve
+
+Sphalerite
+	ZnS + H+ = HS- + Zn+2
+	log_k		-11.4400
+	-delta_H	35.5222		kJ/mol
+#	deltafH		-49		kcal/mol
+	-analytic	-1.5497e2 -4.8953e-2 1.7850e3 6.1472e1 2.7899e1
+#	Range		0-350
+	-Vm		23.83
+#	Extrapol	supcrt92
+#	Ref		HDN+78
+
+Spinel
+	Al2MgO4 + 8 H+ = Mg+2 + 2 Al+3 + 4 H2O
+	log_k		37.6295
+	-delta_H	-398.108	kJ/mol
+#	deltafH		-546.847	kcal/mol
+	-analytic	-3.3895e2 -8.3595e-2 2.9251e4 1.2260e2 4.5654e2
+#	Range		0-350
+	-Vm		39.71
+#	Extrapol	supcrt92
+#	Ref		HDN+78
+
+Spinel-Co
+	Co3O4 + 8 H+ = Co+2 + 2 Co+3 + 4 H2O
+	log_k		-6.4852
+	-delta_H	-126.415	kJ/mol
+#	deltafH		-891		kJ/mol
+	-analytic	-3.2239e2 -8.0782e-2 1.4635e4 1.1755e2 2.2846e2
+#	Range		0-300
+	-Vm		39.41 # gfw/density
+#	Extrapol	Cp integration
+#	Ref		WEP+82
+
+Spodumene
+	LiAlSi2O6 + 4 H+ = Al+3 + Li+ + 2 H2O + 2 SiO2
+	log_k		6.9972
+	-delta_H	-89.1817	kJ/mol
+#	deltafH		-3054.75	kJ/mol
+	-analytic	-9.8111 2.1191e-3 9.6920e3 -3.0484 -7.8822e5
+#	Range		0-300
+	-Vm		58.37 # thermo.com.V8.R6+.tdat
+#	Extrapol	Cp integration
+#	Ref		WEP+82
+
+Stilbite
+	Ca1.019Na.136K.006Al2.18Si6.82O18:7.33H2O + 8.72 H+ = 0.006 K+ + 0.136 Na+ + 1.019 Ca+2 + 2.18 Al+3 + 6.82 SiO2 + 11.69 H2O
+	log_k		1.0545
+	-delta_H	-83.0019	kJ/mol
+#	deltafH		-11005.7	kJ/mol
+	-analytic	-2.4483e1 3.0987e-2 2.8013e4 -1.5802e1 -3.4491e6
+#	Range		0-300
+	-Vm		333.50 # thermo.com.V8.R6+.tdat
+#	Extrapol	Cp integration
+#	Ref		90how/joh
+
+Strengite
+	FePO4:2H2O + H+ = Fe+3 + HPO4-2 + 2 H2O
+	log_k		-11.3429
+	-delta_H	-37.107		kJ/mol
+#	deltafH		-1876.23	kJ/mol
+	-analytic	-2.7752e2 -9.4014e-2 7.6862e3 1.0846e2 1.2002e2
+#	Range		0-300
+	-Vm		65.10 # Webmineral.com
+#	Extrapol	Cp integration
+#	Ref		RHF79
+
+Sylvite
+	KCl = Cl- + K+
+	log_k		0.8459
+	-delta_H	17.4347		kJ/mol
+#	deltafH		-104.37		kcal/mol
+	-analytic	-8.1204e1 -3.3074e-2 8.2819e2 3.6014e1 1.2947e1
+#	Range		0-350
+	-Vm		37.524
+#	Extrapol	supcrt92
+#	Ref		HDN+78
+
+Talc
+	Mg3Si4O10(OH)2 + 6 H+ = 3 Mg+2 + 4 H2O + 4 SiO2
+	log_k		21.1383
+	-delta_H	-148.737	kJ/mol
+#	deltafH		-1410.92	kcal/mol
+	-analytic	1.1164e1 2.4724e-2 1.9810e4 -1.7568e1 -1.8241e6
+#	Range		0-350
+	-Vm		136.25
+#	Extrapol	supcrt92
+#	Ref		HDN+78, Wilson+06 match
+
+Tarapacaite
+	K2CrO4 = CrO4-2 + 2 K+
+	log_k		-0.4037
+	-delta_H	17.8238		kJ/mol
+#	deltafH		-335.4		kcal/mol
+	-analytic	2.7953e1 -1.0863e-2 -2.7589e3 -6.4154e0 -4.6859e1
+#	Range		0-200
+	-Vm		70.87 # Webmineral.com
+#	Extrapol	Constant H approx
+#	Ref		76del/hal
+
+Tenorite
+	CuO + 2 H+ = Cu+2 + H2O
+	log_k		7.6560
+	-delta_H	-64.5047	kJ/mol
+#	deltafH		-37.2		kcal/mol
+	-analytic	-8.9899e1 -1.8886e-2 6.0346e3 3.3517e1 9.4191e1
+#	Range		0-350
+	-Vm		12.22
+#	Extrapol	supcrt92
+#	Ref		HDN+78
+
+Tephroite
+	Mn2SiO4 + 4 H+ = SiO2 + 2 H2O + 2 Mn+2
+	log_k		23.0781
+	-delta_H	-160.1		kJ/mol
+#	deltafH		-1730.47	kJ/mol
+	-analytic	-3.2440e1 -1.1023e-2 8.8910e3 1.1691e1 1.3875e2
+#	Range		0-300
+	-Vm		47.52 # Webmineral.com
+#	Extrapol	Cp integration
+#	Ref		WEP+82
+
+Th
+	Th + 4 H+ + O2 = Th+4 + 2 H2O
+	log_k		209.6028
+	-delta_H	-1328.56	kJ/mol
+#	deltafH		0		kJ/mol
+	-analytic	-2.8256e1 -1.1963e-2 6.8870e4 4.2068e0 1.0747e3
+#	Range		0-300
+	-Vm		19.83 # thermo.com.V8.R6+.tdat
+#	Extrapol	Cp integration
+#	Ref		CWM89
+
+Th(NO3)4:5H2O
+	Th(NO3)4:5H2O = Th+4 + 4 NO3- + 5 H2O
+	log_k		1.7789
+	-delta_H	-18.1066	kJ/mol
+#	deltafH		-3007.35	kJ/mol
+	-analytic	-1.2480e2 -2.0405e-2 5.1601e3 4.6613e1 8.7669e1
+#	Range		0-200
+	-Vm		203.62 # thermo.com.V8.R6+.tdat
+#	Extrapol	Constant H approx
+#	Ref		WEP+82
+
+Th(SO4)2
+	Th(SO4)2 = Th+4 + 2 SO4-2
+	log_k		-20.3006
+	-delta_H	-46.1064	kJ/mol
+#	deltafH		-2542.12	kJ/mol
+	-analytic	-8.4525 -3.5442e-2 0 0 -1.1540e5
+#	Range		0-200
+	-Vm		100.39 # thermo.com.V8.R6+.tdat
+#	Extrapol	Constant H approx
+#	Ref		WEP+82
+
+Th2S3
+	Th2S3 + 5 H+ + 0.5 O2 = H2O + 2 Th+4 + 3 HS-
+	log_k		95.2290
+	-delta_H	-783.243	kJ/mol
+#	deltafH		-1082.89	kJ/mol
+	-analytic	-3.2969e2 -1.1090e-1 4.6877e4 1.2152e2 7.3157e2
+#	Range		0-300
+	-Vm		71.19 # thermo.com.V8.R6+.tdat
+#	Extrapol	Cp integration
+#	Ref		WEP+82
+
+Th7S12
+	Th7S12 + 16 H+ + O2 = 2 H2O + 7 Th+4 + 12 HS-
+	log_k		204.0740
+	-delta_H	-1999.4		kJ/mol
+#	deltafH		-4136.58	kJ/mol
+	-analytic	-2.1309e2 -1.4149e-1 9.8550e4 5.2042e1 1.6736e3
+#	Range		0-200
+	-Vm		248.02 # thermo.com.V8.R6+.tdat
+#	Extrapol	Constant H approx
+#	Ref		WEP+82
+
+ThCl4
+	ThCl4 = Th+4 + 4 Cl-
+	log_k		23.8491
+	-delta_H	-251.094	kJ/mol
+#	deltafH		-283.519	kcal/mol
+	-analytic	-5.9340 -4.1640e-2 9.8623e3 3.6804 1.6748e2
+#	Range		0-200
+	-Vm		81.45 # thermo.com.V8.R6+.tdat
+#	Extrapol	Constant H approx
+#	Ref		80lan/her
+
+ThS2
+	ThS2 + 2 H+ = Th+4 + 2 HS-
+	log_k		10.7872
+	-delta_H	-175.369	kJ/mol
+#	deltafH		-625.867	kJ/mol
+	-analytic	-3.7691e1 -2.3714e-2 8.4673e3 1.0970e1 1.4380e2
+#	Range		0-200
+	-Vm		40.57 # thermo.com.V8.R6+.tdat
+#	Extrapol	Constant H approx
+#	Ref		WEP+82
+
+Thenardite
+	Na2SO4 = SO4-2 + 2 Na+
+	log_k		-0.3091
+	-delta_H	-2.33394	kJ/mol
+#	deltafH		-1387.87	kJ/mol
+	-analytic	-2.1202e2 -7.1613e-2 5.1083e3 8.7244e1 7.9773e1
+#	Range		0-300
+	-Vm		53.33 # Marion+05
+#	Extrapol	Cp integration
+#	Ref		RHF79
+
+Thermonatrite
+	Na2CO3:H2O + H+ = H2O + HCO3- + 2 Na+
+	log_k		10.9623
+	-delta_H	-27.5869	kJ/mol
+#	deltafH		-1428.78	kJ/mol
+	-analytic	-1.4030e2 -3.5263e-2 5.7840e3 5.7528e1 9.0295e1
+#	Range		0-300
+	-Vm		54.92 # thermo.com.V8.R6+.tdat
+#	Extrapol	Cp integration
+#	Ref		WEP+82
+
+Thorianite
+	ThO2 + 4 H+ = Th+4 + 2 H2O
+	log_k		1.8624
+	-delta_H	-114.296	kJ/mol
+#	deltafH		-1226.4		kJ/mol
+	-analytic	-1.4249e1 -2.4645e-3 4.3110e3 -1.6605e-2 2.1598e5
+#	Range		0-300
+	-Vm		26.373 # thermo.com.V8.R6+.tdat
+#	Extrapol	Cp integration
+#	Ref		CWM89
+
+Ti
+	Ti + 2 H2O + O2 = Ti(OH)4
+	log_k		149.2978
+#	deltafH		0		kJ/mol
+	-Vm		10.631 # thermo.com.V8.R6+.tdat
+#	Ref		CWM89
+
+Ti2O3
+	Ti2O3 + 4 H2O + 0.5 O2 = 2 Ti(OH)4
+	log_k		42.9866
+#	deltafH		-1520.78	kJ/mol
+	-Vm		32.02 # gfw/density
+#	Ref		WEP+82
+
+Ti3O5
+	Ti3O5 + 6 H2O + 0.5 O2 = 3 Ti(OH)4
+	log_k		34.6557
+#	deltafH		-2459.24	kJ/mol
+	-Vm		48.93 # gfw/density
+#	Ref		WEP+82
+
+TiB2
+	TiB2 + 5 H2O + 2.5 O2 = Ti(OH)4 + 2 B(OH)3
+	log_k		312.4194
+#	deltafH		-323.883	kJ/mol
+	-Vm		15.37 # gfw/density
+#	Ref		WEP+82
+
+TiC
+	TiC + 3 H2O + 2 O2 = H+ + HCO3- + Ti(OH)4
+	log_k		181.8139
+#	deltafH		-184.346	kJ/mol
+	-Vm		12.15 # gfw/density
+#	Ref		WEP+82
+
+TiCl2
+	TiCl2 + 3 H2O + 0.5 O2 = Ti(OH)4 + 2 Cl- + 2 H+
+	log_k		70.9386
+#	deltafH		-514.012	kJ/mol
+	-Vm		37.95 # gfw/density
+#	Ref		WEP+82
+
+TiCl3
+	TiCl3 + 3.5 H2O + 0.25 O2 = Ti(OH)4 + 3 Cl- + 3 H+
+	log_k		39.3099
+#	deltafH		-720.775	kJ/mol
+	-Vm		58.42 # gfw/density
+#	Ref		WEP+82
+
+TiN
+	TiN + 3.5 H2O + 0.25 O2 = NH3 + Ti(OH)4
+	log_k		35.2344
+#	deltafH		-338.304	kJ/mol
+	-Vm		11.46 # gfw/density
+#	Ref		WEP+82
+
+Titanite
+	CaTiSiO5 + 2 H+ + H2O = Ca+2 + SiO2 + Ti(OH)4
+	log_k		719.5839
+#	deltafH		0		kcal/mol
+	-Vm		55.65
+#	Ref		RHF79
+
+Tobermorite-11A
+	Ca5Si6H11O22.5 + 10 H+ = 5 Ca+2 + 6 SiO2 + 10.5 H2O
+	log_k		65.6121
+	-delta_H	-286.861	kJ/mol
+#	deltafH		-2556.42	kcal/mol
+	-analytic	7.9123e1 3.9150e-2 2.9429e4 -3.9191e1 -2.4122e6
+#	Range		0-300
+	-Vm		286.81 # thermo.com.V8.R6+.tdat
+#	Extrapol	Cp integration
+#	Ref		82sar/bar
+
+Tremolite
+	Ca2Mg5Si8O22(OH)2 + 14 H+ = 2 Ca+2 + 5 Mg+2 + 8 H2O + 8 SiO2
+	log_k		61.2367
+	-delta_H	-406.404	kJ/mol
+#	deltafH		-2944.04	kcal/mol
+	-analytic	8.5291e1 4.6337e-2 3.9465e4 -5.4414e1 -3.1913e6
+#	Range		0-350
+	-Vm		272.92
+#	Extrapol	supcrt92
+#	Ref		HDN+78
+
+Trevorite
+	NiFe2O4 + 8 H+ = Ni+2 + 2 Fe+3 + 4 H2O
+	log_k		9.7876
+	-delta_H	-215.338	kJ/mol
+#	deltafH		-1081.15	kJ/mol
+	-analytic	-1.4322e2 -2.9429e-2 1.4518e4 4.5698e1 2.4658e2
+#	Range		0-200
+	-Vm		44.89 # Webmineral.com
+#	Extrapol	Constant H approx
+#	Ref		RHF79
+
+Tridymite
+	SiO2 = SiO2
+	log_k		-3.8278
+	-delta_H	31.3664		kJ/mol
+#	deltafH		-909.065	kJ/mol
+	-analytic	3.1594e2 6.9315e-2 -1.1358e4 -1.2219e2 -1.9299e2
+#	Range		0-200
+	-Vm		26.12 # Webmineral.com
+#	Extrapol	Constant H approx
+#	Ref		WEP+82
+
+Troilite
+	FeS + H+ = Fe+2 + HS-
+	log_k		-3.8184
+	-delta_H	-7.3296		kJ/mol
+#	deltafH		-101.036	kJ/mol
+	-analytic	-1.6146e2 -5.3170e-2 4.0461e3 6.4620e1 6.3183e1
+#	Range		0-300
+	-Vm		19.07 # Webmineral.com
+#	Extrapol	Cp integration
+#	Ref		RHF79
+
+U
+	U + 2 H+ + 1.5 O2 = H2O + UO2+2
+	log_k		212.7800
+	-delta_H	-1286.64	kJ/mol
+#	deltafH		0		kJ/mol
+	-analytic	-2.4912e2 -4.7104e-2 8.1115e4 8.7008e1 -1.0158e6
+#	Range		0-300
+	-Vm		12.49 # Webelements.com
+#	Extrapol	Cp integration
+#	Ref		CWM89
+
+U2O2Cl5
+	U2O2Cl5 = U+4 + UO2+ + 5 Cl-
+	log_k		19.2752
+	-delta_H	-254.325	kJ/mol
+#	deltafH		-2197.4		kJ/mol
+	-analytic	-4.3945e2 -1.6239e-1 2.1694e4 1.7551e2 3.3865e2
+#	Range		0-300
+	-Vm		142.48 # gfw/density
+#	Extrapol	Cp integration
+#	Ref		92gre/fug
+
+U3S5
+	U3S5 + 5 H+ = U+4 + 2 U+3 + 5 HS-
+	log_k		-0.3680
+	-delta_H	-218.942	kJ/mol
+#	deltafH		-1431		kJ/mol
+	-analytic	-1.1011e2 -6.7959e-2 1.0369e4 3.8481e1 1.7611e2
+#	Range		0-200
+	-Vm		106.12 # gfw/density
+#	Extrapol	Constant H approx
+#	Ref		92gre/fug
+
+UC
+	UC + 2 H+ + 1.75 O2 = 0.5 H2O + HCO3- + U+3
+	log_k		194.8241
+	-delta_H	-1202.82	kJ/mol
+#	deltafH		-97.9		kJ/mol
+	-analytic	-4.6329e1 -4.4600e-2 6.1417e4 1.9566e1 9.5836e2
+#	Range		0-300
+	-Vm		18.34 # gfw/density
+#	Extrapol	Cp integration
+#	Ref		92gre/fug
+
+UCl3
+	UCl3 = U+3 + 3 Cl-
+	log_k		13.0062
+	-delta_H	-126.639	kJ/mol
+#	deltafH		-863.7		kJ/mol
+	-analytic	-2.6388e2 -1.0241e-1 1.1629e4 1.0846e2 1.8155e2
+#	Range		0-300
+	-Vm		62.62 # gfw/density
+#	Extrapol	Cp integration
+#	Ref		92gre/fug
+
+UCl4
+	UCl4 = U+4 + 4 Cl-
+	log_k		21.9769
+	-delta_H	-240.719	kJ/mol
+#	deltafH		-1018.8		kJ/mol
+	-analytic	-3.6881e2 -1.3618e-1 1.9685e4 1.4763e2 3.0727e2
+#	Range		0-300
+	-Vm		78.00 # gfw/density
+#	Extrapol	Cp integration
+#	Ref		92gre/fug
+
+UCl6
+	UCl6 + 2 H2O = UO2+2 + 4 H+ + 6 Cl-
+	log_k		57.5888
+	-delta_H	-383.301	kJ/mol
+#	deltafH		-1066.5		kJ/mol
+	-analytic	-4.5589e2 -1.9203e-1 2.8029e4 1.9262e2 4.3750e2
+#	Range		0-300
+	-Vm		125.21 # gfw/density
+#	Extrapol	Cp integration
+#	Ref		92gre/fug
+
+UH3(beta)
+	UH3 + 3 H+ + 1.5 O2 = U+3 + 3 H2O
+	log_k		199.7683
+	-delta_H	-1201.43	kJ/mol
+#	deltafH		-126.98		kJ/mol
+	-analytic	5.2870e1 4.2151e-3 6.0167e4 -2.2701e1 1.0217e3
+#	Range		0-200
+	-Vm		22.01 # gfw/density
+#	Extrapol	Constant H approx
+#	Ref		92gre/fug
+
+UN
+	UN + 3 H+ = NH3 + U+3
+	log_k		41.7130
+	-delta_H	-280.437	kJ/mol
+#	deltafH		-290		kJ/mol
+	-analytic	-1.6393e2 -1.1679e-3 2.8845e3 6.5637e1 3.0122e6
+#	Range		0-300
+	-Vm		45.85 # gfw/density
+#	Extrapol	Cp integration
+#	Ref		92gre/fug
+
+UO2(NO3)2
+	UO2(NO3)2 = UO2+2 + 2 NO3-
+	log_k		11.9598
+	-delta_H	-81.6219	kJ/mol
+#	deltafH		-1351		kJ/mol
+	-analytic	-1.2216e1 -1.1261e-2 3.9895e3 5.7166 6.7751e1
+#	Range		0-200
+	-Vm		140.23 # gfw/density
+#	Extrapol	Constant H approx
+#	Ref		92gre/fug
+
+UO2(NO3)2:6H2O
+	UO2(NO3)2:6H2O = UO2+2 + 2 NO3- + 6 H2O
+	log_k		2.3189
+	-delta_H	19.8482		kJ/mol
+#	deltafH		-3167.5		kJ/mol
+	-analytic	-1.4019e2 -4.3682e-2 2.7842e3 5.9070e1 4.3486e1
+#	Range		0-300
+	-Vm		178.88 # thermo.com.V8.R6+.tdat
+#	Extrapol	Cp integration
+#	Ref		92gre/fug
+
+UO2(OH)2(beta)
+	UO2(OH)2 + 2 H+ = UO2+2 + 2 H2O
+	log_k		4.9457
+	-delta_H	-56.8767	kJ/mol
+#	deltafH		-1533.8		kJ/mol
+	-analytic	-1.7478e1 -1.6806e-3 3.4226e3 4.6260 5.3412e1
+#	Range		0-300
+	-Vm		51.31 # thermo.com.V8.R6+.tdat
+#	Extrapol	Cp integration
+#	Ref		92gre/fug
+
+UO2SO4
+	UO2SO4 = SO4-2 + UO2+2
+	log_k		1.9681
+	-delta_H	-83.4616	kJ/mol
+#	deltafH		-1845.14	kJ/mol
+	-analytic	-1.5677e2 -6.5310e-2 6.7411e3 6.2867e1 1.0523e2
+#	Range		0-300
+	-Vm		111.61 # gfw/density
+#	Extrapol	Cp integration
+#	Ref		92gre/fug
+
+UO2SO4:3H2O
+	UO2SO4:3H2O = SO4-2 + UO2+2 + 3 H2O
+	log_k		-1.4028
+	-delta_H	-34.6176	kJ/mol
+#	deltafH		-2751.5		kJ/mol
+	-analytic	-5.0134e1 -1.0321e-2 3.0505e3 1.6799e1 5.1818e1
+#	Range		0-200
+	-Vm		108.34 # thermo.com.V8.R6+.tdat
+#	Extrapol	Constant H approx
+#	Ref		92gre/fug
+
+UO3(beta)
+	UO3 + 2 H+ = H2O + UO2+2
+	log_k		8.3095
+	-delta_H	-84.5383	kJ/mol
+#	deltafH		-1220.3		kJ/mol
+	-analytic	-1.2298e1 -1.7800e-3 4.5621e3 2.3593 7.1191e1
+#	Range		0-300
+	-Vm		34.46 # thermo.com.V8.R6+.tdat
+#	Extrapol	Constant H approx
+#	Ref		92gre/fug
+
+Uraninite
+	UO2 + 4 H+ = U+4 + 2 H2O
+	log_k		-4.8372
+	-delta_H	-77.8767	kJ/mol
+#	deltafH		-1085		kJ/mol
+	-analytic	-7.5776e1 -1.0558e-2 5.9677e3 2.1853e1 9.3142e1
+#	Range		0-325
+	-Vm		24.638
+#	Extrapol	Cp integration
+#	Ref		CWM89, SSB97 match
+
+Vaesite
+	NiS2 + H2O = 0.25 H+ + 0.25 SO4-2 + Ni+2 + 1.75 HS-
+	log_k		-26.7622
+	-delta_H	110.443		kJ/mol
+#	deltafH		-32.067		kcal/mol
+	-analytic	1.6172e1 -2.2673e-2 -8.2514e3 -3.4392 -1.4013e2
+#	Range		0-200
+	-Vm		27.697 # thermo.com.V8.R6+.tdat
+#	Extrapol	Constant H approx
+#	Ref		78vau/cra
+
+Wollastonite
+	CaSiO3 + 2 H+ = Ca+2 + H2O + SiO2
+	log_k		13.7605
+	-delta_H	-76.5756	kJ/mol
+#	deltafH		-389.59		kcal/mol
+	-analytic	3.0931e1 6.7466e-3 5.1749e3 -1.3209e1 -3.4579e5
+#	Range		0-350
+	-Vm		39.93
+#	Extrapol	supcrt92
+#	Ref		HDN+78
+
+Wurtzite
+	ZnS + H+ = HS- + Zn+2
+	log_k		-9.1406
+	-delta_H	22.3426		kJ/mol
+#	deltafH		-45.85		kcal/mol
+	-analytic	-1.5446e2 -4.8874e-2 2.4551e3 6.1278e1 3.8355e1
+#	Range		0-350
+	-Vm		23.846
+#	Extrapol	supcrt92
+#	Ref		HDN+78
+
+Wustite
+	Fe.947O + 2 H+ = 0.106 Fe+3 + 0.841 Fe+2 + H2O
+	log_k		12.4113
+	-delta_H	-102.417	kJ/mol
+#	deltafH		-266.265	kJ/mol
+	-analytic	-7.6919e1 -1.8433e-2 7.3823e3 2.8312e1 1.1522e2
+#	Range		0-300
+	-Vm		12.04 # thermo.com.V8.R6+.tdat
+#	Extrapol	Cp integration
+#	Ref		WEP+82
+
+Xonotlite
+	Ca6Si6O17(OH)2 + 12 H+ = 6 Ca+2 + 6 SiO2 + 7 H2O
+	log_k		91.8267
+	-delta_H	-495.457	kJ/mol
+#	deltafH		-2397.25	kcal/mol
+	-analytic	1.6080e3 3.7309e-1 -2.2548e4 -6.2716e2 -3.8346e2
+#	Range		0-200
+	-Vm		264.81 # thermo.com.V8.R6+.tdat
+#	Extrapol	Constant H approx
+#	Ref		82sar/bar
+
+Zincite
+	ZnO + 2 H+ = H2O + Zn+2
+	log_k		11.2087
+	-delta_H	-88.7638	kJ/mol
+#	deltafH		-350.46		kJ/mol
+	-analytic	-8.6681e1 -1.9324e-2 7.1034e3 3.2256e1 1.1087e2
+#	Range		0-350
+	-Vm		14.338
+#	Extrapol	supcrt92, Cp integration
+#	Ref		SSW+97, CWM89 match
+
+Zn
+	Zn + 2 H+ + 0.5 O2 = H2O + Zn+2
+	log_k		68.8035
+	-delta_H	-433.157	kJ/mol
+#	deltafH		0		kJ/mol
+	-analytic	-6.4131e1 -2.0009e-2 2.3921e4 2.3702e1 3.7329e2
+#	Range		0-300
+	-Vm		9.162 # thermo.com.V8.R6+.tdat
+#	Extrapol	Cp integration
+#	Ref		CWM89
+
+Zn(NO3)2:6H2O
+	Zn(NO3)2:6H2O = Zn+2 + 2 NO3- + 6 H2O
+	log_k		3.4102
+	-delta_H	24.7577		kJ/mol
+#	deltafH		-2306.8		kJ/mol
+	-analytic	-1.7152e2 -1.6875e-2 5.6291e3 6.5094e1 9.5649e1
+#	Range		0-200
+	-Vm		144.06 # gfw/density
+#	Extrapol	Constant H approx
+#	Ref		WEP+82
+
+Zn(OH)2(beta)
+	Zn(OH)2 + 2 H+ = Zn+2 + 2 H2O
+	log_k		11.9341
+	-delta_H	-83.2111	kJ/mol
+#	deltafH		-641.851	kJ/mol
+	-analytic	-7.7810e1 -7.8548e-3 7.1994e3 2.7455e1 1.2228e2
+#	Range		0-200
+	-Vm		32.60 # gfw/density
+#	Extrapol	Constant H approx
+#	Ref		WEP+82
+
+Zn(OH)2(epsilon)
+	Zn(OH)2 + 2 H+ = Zn+2 + 2 H2O
+	log_k		11.6625
+	-delta_H	-81.7811	kJ/mol
+#	deltafH		-643.281	kJ/mol
+	-analytic	-7.7938e1 -7.8767e-3 7.1282e3 2.7496e1 1.2107e2
+#	Range		0-200
+	-Vm		32.60 # gfw/density
+#	Extrapol	Constant H approx
+#	Ref		WEP+82
+
+Zn2SiO4
+	Zn2SiO4 + 4 H+ = SiO2 + 2 H2O + 2 Zn+2
+	log_k		13.8695
+	-delta_H	-119.399	kJ/mol
+#	deltafH		-1636.75	kJ/mol
+	-analytic	2.0970e2 5.3663e-2 -1.2724e2 -8.5445e1 -2.2336
+#	Range		0-200
+	-Vm		55.03 # Webmineral.com
+#	Extrapol	Constant H approx
+#	Ref		WEP+82
+
+ZnCl2
+	ZnCl2 = Zn+2 + 2 Cl-
+	log_k		7.0880
+	-delta_H	-72.4548	kJ/mol
+#	deltafH		-415.09		kJ/mol
+	-analytic	-1.6157e1 -2.5405e-2 2.6505e3 8.8584 4.5015e1
+#	Range		0-200
+	-Vm		46.84 # gfw/density
+#	Extrapol	Constant H approx
+#	Ref		WEP+82
+
+ZnCr2O4
+	ZnCr2O4 + 8 H+ = Zn+2 + 2 Cr+3 + 4 H2O
+	log_k		7.9161
+	-delta_H	-221.953	kJ/mol
+#	deltafH		-370.88		kcal/mol
+	-analytic	-1.7603e2 -1.0217e-2 1.7414e4 5.1966e1 2.9577e2
+#	Range		0-200
+	-Vm		44.03 # thermo.com.V8.R6+.tdat
+#	Extrapol	Constant H approx
+#	Ref		76del/hal
+
+ZnSO4
+	ZnSO4 = SO4-2 + Zn+2
+	log_k		3.5452
+	-delta_H	-80.132		kJ/mol
+#	deltafH		-982.855	kJ/mol
+	-analytic	6.9905 -1.8046e-2 2.2566e3 -2.2819 3.8318e1
+#	Range		0-200
+	-Vm		45.61 # gfw/density
+#	Extrapol	Constant H approx
+#	Ref		WEP+82
+
+ZnSO4:6H2O
+	ZnSO4:6H2O = SO4-2 + Zn+2 + 6 H2O
+	log_k		-1.6846
+	-delta_H	-0.412008	kJ/mol
+#	deltafH		-2777.61	kJ/mol
+	-analytic	-1.4506e2 -1.8736e-2 5.2179e3 5.3121e1 8.8657e1
+#	Range		0-200
+	-Vm		130.08 # gfw/density
+#	Extrapol	Constant H approx
+#	Ref		WEP+82
+
+Zoisite
+	Ca2Al3(SiO4)3OH + 13 H+ = 2 Ca+2 + 3 Al+3 + 3 SiO2 + 7 H2O
+	log_k		43.3017
+	-delta_H	-458.131	kJ/mol
+#	deltafH		-1643.69	kcal/mol
+	-analytic	2.5321 -3.5886e-2 1.9902e4 -6.2443 3.1055e2
+#	Range		0-350
+	-Vm		135.9
+#	Extrapol	supcrt92
+#	Ref		HDN+78 differ by 2.5 log K at 0C, 0.6 log K at 350C
+
+#---------------------------
+# carbfix.dat additions and changes
+#---------------------------
+
+Ankerite
+	CaFe(CO3)2 = Ca+2 + Fe+2 + 2 CO3-2
+	log_k		-20.8732 # HP11 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16
+    -analytic	6743.140988642074 2.3089611210263445 -252723.63251182728 -2681.493160205648 9.661065201605685e6 -0.0008807525923414785 # HP11 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16
+	-Vm			66.060 # HP11
+
+Dolomite
+	CaMg(CO3)2 = Ca+2 + Mg+2 + 2 CO3-2
+	log_k		-17.5755 # carbfix.dat
+	-analytic	29.3854 -0.08464 -6474.23 0 0 0 # carbfix.dat
+	-Vm			64.365 # core10.dat
+
+Siderite #M 115.856
+	FeCO3 = Fe+2 + CO3-2
+	log_k		-11.0441 # carbfix.dat
+	-analytic	349.4317054926304 0.03628114046578195 -13573.811090861998 -131.65143185871804 0 0 # carbfix.dat
+	-Vm			29.378 # core10.dat
+
+Vaterite
+	CaCO3 = Ca+2 + CO3-2
+	log_k		-7.913 # PB82
+	-analytic	-172.1295 -0.077993 3074.688 71.595 # PB82
+	-Vm			37.628 # Webmineral
+
+Chamosite
+	Fe5Al2Si3O10(OH)8 + 16 H+ = 3 SiO2 + 2 Al+3 + 5 Fe+2 + 12 H2O
+	log_k		51.0989 # Wilson+06 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16
+	-analytic	-2261.8191086219654 -0.05624157931775312 177907.89284663578 751.8600225754568 -1.0016051707895715e7 -0.00016619114943726155 # Wilson+06 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16
+	-Vm		213.42 # Wilson+06
+
+Ferroactinolite
+	Ca2Fe5Si8O24H2 + 14 H+ = 8 H2O + 2 Ca++ + 5 Fe++ + 8 SiO2
+	log_k		53.8577 # HP11 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16
+	-analytic	-6166.998542330102 -1.037219798091501 365861.8176639852 2233.6116457595454 -2.0884200268246245e7 0.00012380655710718727 # HP11 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16
+	-Vm			284.20 # HP11
+
+Analcime
+	Na0.96Al0.96Si2.04O6:1H2O + 3.84 H+ = 0.96 Al+3 + 2.04 SiO2 + 0.96 Na+ + 2.92 H2O
+	log_k		6.46778 # Neu00 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16
+	-analytic	-1607.397164637225 -0.20244882417823173 100724.95781836317 567.7196058320366 -6.033769323248515e6 -5.813879879598253e-6 # Neu00 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16
+	-Vm			97.43 # Neu00
+
+Chabazite-Ca
+	CaAl2Si4O12:6H2O + 8 H+ = 2 Al+3 + Ca+2 + 4 SiO2 + 10 H2O
+	log_k		14.7771 # Neu00 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16
+	-analytic	-3008.8025156663593 -0.3755910460310381 188997.49544842725 1062.7947084349842 -1.1188005391588064e7 -0.00002583123991650134 # Neu00 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16
+	-Vm			247.45 # Neu00
+
+Chabazite-Na
+	Na2Al2Si4O12:6H2O + 8 H+ = 2 Al+3 + 2 Na+ + 4 SiO2 + 10 H2O
+	log_k		16.9077 # Neu00 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16
+	-analytic	-3186.8278093507747 -0.418380143168157 196138.93487499916 1132.2901846509246 -1.157949755113691e7 -0.000010048464434853268 # Neu00 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16
+	-Vm			247.45 # Neu00
+
+Clinoptilolite-Ca
+	Ca1.5Al3Si15O36:12H2O + 12 H+ = 3 Al+3 + 1.5 Ca+2 + 15 SiO2 + 18 H2O
+	log_k		-6.46186 # Neu00 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16
+	-analytic	-9671.715446207168 -1.2994995558734899 586051.6056233725 3435.4387233980556 -3.6938991496076465e7 0.000020765835897886403 # Neu00 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16
+	-Vm			628.14 # Neu00
+
+Clinoptilolite-Na
+	Na3Al3Si15O36:10H2O + 12 H+ = 3 Al+3 + 3 Na+ + 15 SiO2 + 16 H2O
+	log_k		-9.10501 # Neu00 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16
+	-analytic	-9935.986589349232 -1.3651421045919674 595717.5272789554 3537.941435564227 -3.7574827008609205e7 0.00004659640445273473 # Neu00 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16
+	-Vm			628.14 # Neu00
+
+Heulandite-Ca 
+	CaAl2Si7O18:6H2O + 8 H+ = 2 Al+3 + Ca+2 + 7 SiO2 + 10 H2O
+	log_k		3.436 # Neu00 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16
+	-analytic	-4716.20373811867 -0.6097204104617631 290361.2230601926 1669.4918855360143 -1.8033731828280084e7 -7.066268784616783e-6 # Neu00 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16
+	-Vm			319.27 # Neu00
+
+Heulandite-Na
+	Na2Al2Si7O18:5H2O + 8 H+ = 2 Al+3 + 2 Na+ + 7 SiO2 + 9 H2O
+	log_k		6.5703 # Neu00 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16
+	-analytic	-4893.663438946976 -0.6527198597381667 298513.6715970333 1737.9764230580004 -1.846214573574453e7 9.017353510490205e-6 # Neu00 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16
+	-Vm			314.27 # Neu00
+
+Laumontite 
+	CaAl2Si4O12:4.5H2O + 8 H+ = 2 Al+3 + 4 SiO2 + 1 Ca+2 + 8.5 H2O
+	log_k		14.7774 # Neu00 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16
+	-analytic	-2953.1864248185643 -0.3460678860757567 189179.5402824526 1037.3497867115404 -1.133807260140713e7 -0.000030091905800782725 # Neu00 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16
+	-Vm			209.68 # Neu00
+
+Leonhardite 
+	CaAl2Si4O12:3.5H2O + 8 H+ = 2 Al+3 + 4 SiO2 + 1 Ca+2 + 7.5 H2O
+	log_k		14.8743 # Neu00 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16
+	-analytic	-2952.1293972721705 -0.34742048679718 189640.4641323959 1036.5589592559031 -1.1353314773495251e7 -0.00002980389895752243 # Neu00 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16
+	-Vm			204.6 # Neu00
+
+Mesolite 
+	Ca0.667Na0.666Al2Si3O10:2.667H2O + 8 H+ = 2 Al+3 + 0.667 Ca+2 + 3 SiO2 + 0.666Na+ + 6.667 H2O
+	log_k		17.4218 # Neu00 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16
+	-analytic	-2514.705149002807 -0.29384113565312087 161655.70641411358 883.4921843216846 -9.406741691291668e6 -0.00003131384483046101 # Neu00 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16
+	-Vm			171.60 # Neu00
+
+Mordenite-Ca
+	Ca0.5AlSi5O12:4H2O + 4 H+ = 1 Al+3 + 0.5 Ca+2 + 5 SiO2 + 6 H2O
+	log_k		-7.0717 # Neu00 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16
+	-analytic	-3209.8424385413937 -0.42341047224966527 194516.0226403748 1137.819893904924 -1.2397691837671977e7 6.8216657981027104e-6 # Neu00 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16
+	-Vm			208.74 # Neu00
+
+Mordenite-Na
+	NaAlSi5O12:3H2O + 4 H+ = 1 Al+3 + 1 Na+ + 5 SiO2 + 5 H2O
+	log_k		-1.64368 # Neu00 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16
+	-analytic	-3304.0194429277494 -0.44813101451196 199814.8259786772 1174.547352199426 -1.2617592209620891e7 0.00001579003538196579 # Neu00 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16
+	-Vm			208.74 # Neu00
+
+Natrolite
+	Na2Al2Si3O10:2H2O + 8 H+ = 2 Al+3 + 3 SiO2 + 2 Na+ + 6 H2O
+	log_k		19.1579 # Neu00 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16
+	-analytic	-2597.197018319145 -0.31602003400891093 165224.20445157515 915.9259126075954 -9.615658410718244e6 -0.000020437594207700833 # Neu00 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16
+	-Vm			169.22 # Neu00
+
+Scolecite
+	CaAl2Si3O10:3H2O + 8 H+ = 2 Al+3 + Ca+2 + 3 SiO2 + 7 H2O
+	log_k		16.5484 # Neu00 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16
+	-analytic	-2472.9848254242747 -0.282577973571597 159852.11641836836 867.0866007988283 -9.301702517122421e6 -0.00003682208544087395 # Neu00 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16
+	-Vm			172.29 # Neu00
+
+Stilbite-Ca
+	CaAl2Si7O18:7H2O + 8 H+ = 2 Al+3 + Ca+2 + 7 SiO2 + 11 H2O
+	log_k		3.25107 # Neu00 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16
+	-analytic	-4700.580605084462 -0.6041316785312421 289527.09790938033 1663.141867840657 -1.795058537490787e7 -5.933631409739997e-6 # Neu00 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16
+	-Vm			333.48 # Neu00
+
+Thomsonite
+	Ca2NaAl5Si5O20:6H2O + 20 H+ = 5 Al+3 + 2 Ca+2 + 5 SiO2 + Na+ + 16 H2O
+	log_k		53.2914 # Neu00 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16
+	-analytic	-4574.622243877597 -0.4696926814639755 308149.84600719286 1591.2127911035302 -1.7223826926743384e7 -0.00010328397531931611 # Neu00 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16
+	-Vm			338.10 # Neu00
+
+Wairakite
+	CaAl2Si4O12:2H2O + 8 H+ = 2 Al+3 + 4 SiO2 + 1 Ca+2 + 6 H2O
+	log_k		18.7266 # Neu00 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16
+	-analytic	-3019.9452775460704 -0.35597487369231395 196047.2234609314 1059.0051267650902 -1.159849076955757e7 -0.000030402580312874294 # Neu00 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16
+	-Vm			190.35 # Neu00
+
+Yugawaralite
+	CaAl2Si6O16:4H2O + 8 H+ = 2 Al+3 + 6 SiO2 + 1 Ca+2 + 8 H2O
+	log_k		7.98228 # Neu00 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16
+	-analytic	-4107.23434950416 -0.5135363017836825 257073.67049534645 1449.0996243850718 -1.5841096694718203e7 -0.000015762141005939227 # Neu00 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16
+	-Vm			265.79 # Neu00
+
+#----------
+# 15 gases
+#----------
+
+C2H4(g)
+	C2H4 = C2H4
+	log_k		-2.323631
+	-delta_H	-3.930		kcal/mol
+	-analytic	-14.5616 0.0176 2192.2 0 0 -3.8657e-6
+#	Range		0-350
+	-T_c		283 # K
+	-P_c		50.53
+	-Omega		0.085 # http://webserver.dmt.upm.es/~isidoro/dat1/eGAS.pdf
+#	Extrapol	supcrt92
+#	Ref		Sho93
+
+C2H6(g)
+	C2H6 = C2H6
+	log_k		-2.93276
+	-delta_H	-4.509		kcal/mol
+	-analytic	-23.1154 0.0354 3289.1 0 0 -1.5637e-5
+#	Range		0-350
+	-T_c		305 # K
+	-P_c		48.16
+	-Omega		0.100 # http://webserver.dmt.upm.es/~isidoro/dat1/eGAS.pdf
+#	Extrapol	supcrt92
+#	Ref		HOK+98	
+
+C3H8(g)
+	C3H8 = C3H8
+	log_k		-2.876
+	-analytic	1.885	-2.55e-2 0 0 0 3.20e-5 # Not the best
+#	Range		0-350
+	-T_c		369.522 # K
+	-P_c		42.4924
+	-Omega		0.152 # http://webserver.dmt.upm.es/~isidoro/dat1/eGAS.pdf
+#	Extrapol	supcrt92
+#	Ref		HOK+98
+
+CH4(g)
+	CH4 = CH4 
+	log_k		-2.8502
+	-delta_H	-13.0959	kJ/mol
+#	deltafH		-17.88		kcal/mol
+	-analytic	-24.027 4.7146e-3 372.27 6.4264 2.3362e5
+#	Range		0-350
+	-T_c		190.6 # K
+	-P_c		45.40
+	-Omega		0.008 # phreeqc.dat
+#	Extrapol	supcrt92
+#	Ref		WEP+82, Kel60
+
+CO(g)
+	CO = CO
+	log_k		-3.0068
+	-delta_H	-10.4349	kJ/mol
+#	deltafH		-26.416		kcal/mol
+	-analytic	-8.0849 9.2114e-3 0 0 2.0813e5
+#	Range		0-350
+	-T_c		133 # K
+	-P_c		34.54
+	-Omega		0.049 # http://webserver.dmt.upm.es/~isidoro/dat1/eGAS.pdf
+#	Extrapol	supcrt92
+#	Ref		Sho93
+
+CO2(g)
+	CO2 + H2O = H+ + HCO3-   
+	log_k		-7.8136
+	-delta_H	-10.5855	kJ/mol
+#	deltafH		-94.051		kcal/mol
+	-analytic	-8.5938e1 -3.0431e-2 2.0702e3 3.2427e1 3.2328e1
+#	Range		0-350
+	-T_c		304.25 # K
+	-P_c		72.83 # atm, 7.38 MPa, http://webbook.nist.gov/cgi/cbook.cgi?ID=C124389&Units=SI&Mask=4#Thermo-Phase
+	-Omega		0.225 # http://webserver.dmt.upm.es/~isidoro/dat1/eGAS.pdf
+#	Extrapol	supcrt92
+#	Ref		WEP+82, Kel60
+
+H2(g)
+	H2 = H2
+	log_k		-3.1050
+	-delta_H	-4.184		kJ/mol
+#	deltafH		0		kcal/mol
+	-analytic	-9.3114 4.6473e-3 -49.335 1.4341 1.2815e5
+#	Range		0-350
+	-T_c		33.2 # K
+	-P_c		12.80
+	-Omega		0.225 # phreeqc.dat
+#	Extrapol	supcrt92
+#	Ref		WEP+82, Kel60
+
+H2O(g) # HP98
+	H2O = 1.000 H2O
+	-log_k 1.5108
+	-analytic -1.4782e1 1.0752e-3 2.7519e3 2.7548 4.2945e1
+	-T_c  647.3
+	-P_c  220.9
+	-Omega  0.344
+
+H2S(g)
+	H2S = H+ + HS-     
+	log_k		-7.9759
+	-delta_H	4.5229		kJ/mol
+#	deltafH		-4.931		kcal/mol
+	-analytic	-97.354 -3.1576e-2 1.8285e3 37.44 28.56
+#	Range		0-350
+	-T_c		373.2 # K
+	-P_c		88.20
+	-Omega		0.1
+#	Extrapol	supcrt92
+#	Ref		WEP+82, Kel60
+
+N2(g)
+	N2 = N2
+	log_k		-3.1864 
+	-delta_H	-10.4391	kJ/mol
+#	deltafH		0		kcal/mol
+	-analytic	-58.453 1.818e-3 3199 17.909 -27460 # phreeqc.dat
+#	Range		0-350
+	-T_c		126.2 # K
+	-P_c		33.50
+	-Omega		0.039
+#	Extrapol	supcrt92
+#	Ref		WEP+82, Kel60
+
+NH3(g)
+	NH3 = NH3       
+	log_k		1.7966
+	-delta_H	-35.2251	kJ/mol
+#	deltafH		-11.021		kcal/mol
+	-analytic	-18.758 3.3670e-4 2.5113e3 4.8619 39.192
+#	Range		0-350
+	-T_c		405.6 # K
+	-P_c		111.3
+	-Omega		0.25
+#	Extrapol	supcrt92
+#	Ref		WEP+82, Kel60
+
+NO(g)
+	NO + 0.5 H2O + 0.25 O2 = H+ + NO2- 
+	log_k		0.7554
+	-delta_H	-48.8884	kJ/mol
+#	deltafH		90.241		kJ/mol
+	-analytic	8.2147 -1.2708e-1 -6.0593e3 2.0504e1 -9.4551e1
+#	Range		0-300
+	-T_c		180 # K
+	-P_c		64.64
+	-Omega		0.607 # http://webserver.dmt.upm.es/~isidoro/dat1/eGAS.pdf
+#	Extrapol	supcrt92, Cp integration
+#	Ref		AS01, WEP+82 differ by 0.2 log K at 0C, 17 log K at 350C !! flag
+
+NO2(g)
+	NO2 + 0.5 H2O + 0.25 O2 = H+ + NO3- 
+	log_k		8.3673
+	-delta_H	-94.0124	kJ/mol
+#	deltafH		33.154		kJ/mol
+	-analytic	9.4389e1 -2.7511e-1 -1.6783e4 2.1127e1 -2.6191e2
+#	Range		0-300
+	-T_c		431 # K
+	-P_c		99.67
+	-Omega		0 # Not found
+#	Extrapol	Cp integration
+#	Ref		WEP+82
+
+O2(g)
+	O2 = O2       
+	log_k		-2.8983
+	-delta_H	-12.1336	kJ/mol
+#	deltafH		0		kcal/mol
+	-analytic	-7.5001 7.8981e-3 0.0 0.0 2.0027e5
+#	Range		0-300
+	-T_c		154.6 # K phreeqc.dat
+	-P_c		49.80 # phreeqc.dat
+	-Omega		0.021 # phreeqc.dat
+#	Extrapol	supcrt92
+#	Ref		WEP+82, Kel60
+
+SO2(g)
+	SO2 = SO2
+	log_k		0.1700
+	-delta_H	0
+#	deltafH		0		kcal/mol
+	-analytic	-2.0205e1 2.8861e-3 1.4862e3 5.2958 1.2721e5
+#	Range		0-300
+	-T_c		430 # K
+	-P_c		77.67
+	-Omega		0.251 # http://webserver.dmt.upm.es/~isidoro/dat1/eGAS.pdf
+#	Extrapol	supcrt92
+#	Ref		WEP+82, Kel60
+
+#----------
+# Additional phases added for the purpose of the kinetics
+#----------
+
+#Basaltic glass leached layer solubility - calculated from a stoichiometric mixture of amorphous SiO2 and Al(OH)3 in this database.
+#NOTE: The analytical expression was calculated assuming a constant Cp for Al(OH)3(am), so that significant systematic errors occur at high temperatures!
+Glass_Basalt_leached_layer
+	Si1.00Al0.35O2(OH)1.05 + 0.35 OH- = 0.35 Al(OH)4- + SiO2
+	log_k		-2.36449
+	-analytic	77.82514814711445 0.032450265390183614 -1502.5932036570116 -33.02705435543141 -216815.051931841 -7.454186812457974e-6
+
+#Rhyolite glass leached layer solubility - calculated from a stoichiometric mixture of amorphous SiO2 and Al(OH)3 in this database.
+#NOTE: The analytical expression was calculated assuming a constant Cp for Al(OH)3(am), so that significant systematic errors occur at high temperatures!
+Glass_Rhyolite_leached_layer
+Si1.00Al0.23O2(OH)0.69 + 0.23 OH- = 0.23 Al(OH)4- + SiO2
+	log_k -2.49416
+	-analytic 5.1557406e+01 2.3750757e-02 -1.7710982e+02 -2.2884601e+01 -3.0907618e+05 -4.8984656e-06
+
+#----------
+# Additional phases  
+##Non-silicate minerals including carbonate, sulfide, phosphate, halide, and oxy-hydroxide minerals####
+# 16 added solids
+# The thermodynmaic propeties are from the llnl.data database expet for Gaspite 
+#------------
+
+
+Anglesite
+        PbSO4  =  +  Pb+2 +  SO4-2
+        log_k           -7.8527
+	-delta_H	11.255	kJ/mol	# Calculated enthalpy of reaction	Anglesite
+#	Enthalpy of formation:	-219.87 kcal/mol
+		-analytic -1.8583e+002 -7.3849e-002 2.8528e+003 7.6936e+001 4.4570e+001
+		-Vm			47.950 #https://thermoddem.brgm.fr/ 
+#       -Range:  0-300
+
+Barite
+        BaSO4  =  +  Ba++ +  SO4-2
+        log_k           -9.9711
+	-delta_H	25.9408	kJ/mol	# Calculated enthalpy of reaction	Barite
+#	Enthalpy of formation:	-352.1 kcal/mol
+        -analytic -1.8747e+002 -7.5521e-002 2.0790e+003 7.7998e+001 3.2497e+001
+	-Vm			52.1 #https://thermoddem.brgm.fr/
+#       -Range:  0-300
+
+Celestite
+        SrSO4  =  +  SO4-2 +  Sr+2
+        log_k           -5.6771
+	-delta_H	-7.40568	kJ/mol	# Calculated enthalpy of reaction	Celestite
+#	Enthalpy of formation:	-347.3 kcal/mol
+        -analytic -1.9063e+002 -7.4552e-002 3.9050e+003 7.8416e+001 6.0991e+001
+	-Vm			46.25 #https://thermoddem.brgm.fr/
+#       -Range:  0-300
+
+Cerussite
+        PbCO3 + H+  =  + HCO3- + Pb+2
+        log_k           -3.2091
+	-delta_H	13.8992	kJ/mol	# Calculated enthalpy of reaction	Cerussite
+#	Enthalpy of formation:	-168 kcal/mol
+        -analytic -1.2887e+002 -4.4372e-002 2.2336e+003 5.3091e+001 3.4891e+001
+#       -Range:  0-300
+
+Fluorapatite
+        Ca5(PO4)3F +3.0 H+  =  +  F- + 3.0 HPO4-2 + 5.0 Ca++
+        log_k           -24.9940
+	-delta_H	-90.8915	kJ/mol	# Calculated enthalpy of reaction	Fluorapatite
+#	Enthalpy of formation:	-6836.12 kJ/mol
+        -analytic -9.3648e+002 -3.2688e-001 2.4398e+004 3.7461e+002 3.8098e+002
+	-Vm			157.56 #https://thermoddem.brgm.fr/
+#       -Range:  0-300
+
+Fluorite
+        CaF2  =  +  Ca++ + 2.0 F-
+        log_k           -10.0370
+	-delta_H	12.1336	kJ/mol	# Calculated enthalpy of reaction	Fluorite
+#	Enthalpy of formation:	-293 kcal/mol
+        -analytic -2.5036e+002 -8.4183e-002 4.9525e+003 1.0054e+002 7.7353e+001
+	-Vm			24.542 #https://thermoddem.brgm.fr/
+#       -Range:  0-300
+
+Gaspite  # M 118.702 https://thermoddem.brgm.fr/
+NiCO3 + H+ = HCO3- + Ni+2
+		log_k -0.74
+        -analytic -909.497277	-0.146985	50789.653398	329.221149	-2880194.459776
+		-Vm			26.978 #https://thermoddem.brgm.fr/
+#       -Range:  0-300
+
+Otavite
+        CdCO3 + H+  =  +  Cd++ +  HCO3-
+        log_k           -1.7712
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Otavite
+#	Enthalpy of formation:	0 kcal/mol
+
+Pyromorphite
+        Pb5(PO4)3Cl +3.0 H+  =  +  Cl- + 3.0 HPO4-2 + 5.0 Pb+2
+        log_k           -47.8954
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Pyromorphite
+#	Enthalpy of formation:	0 kcal/mol
+
+Pyromorphite-OH
+        Pb5(OH)(PO4)3 +4.0 H+  =  +  H2O + 3.0 HPO4-2 + 5.0 Pb+2
+        log_k           -26.2653
+	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Pyromorphite-OH
+	-Vm			188.40 #https://thermoddem.brgm.fr/
+#	Enthalpy of formation:	0 kcal/mol
+
+Rhodochrosite
+        MnCO3 + H+  =  +  HCO3- +  Mn+2
+        log_k           -0.1928
+	-delta_H	-21.3426	kJ/mol	# Calculated enthalpy of reaction	Rhodochrosite
+#	Enthalpy of formation:	-212.521 kcal/mol
+        -analytic -1.6195e+002 -4.9344e-002 5.0937e+003 6.4402e+001 7.9531e+001
+	-Vm			31.075 #https://thermoddem.brgm.fr/
+#       -Range:  0-300
+
+Smithsonite
+        ZnCO3 + H+  =  +  HCO3- +  Zn+2
+        log_k           0.4633
+	-delta_H	-30.5348	kJ/mol	# Calculated enthalpy of reaction	Smithsonite
+#	Enthalpy of formation:	-194.26 kcal/mol
+        -analytic -1.6452e+002 -5.0231e-002 5.5925e+003 6.5139e+001 8.7314e+001
+#       -Range:  0-300
+
+
+Strontianite
+        SrCO3 + H+  =  +  HCO3- +  Sr+2
+        log_k           -0.3137
+	-delta_H	-8.23411	kJ/mol	# Calculated enthalpy of reaction	Strontianite
+#	Enthalpy of formation:	-294.6 kcal/mol
+        -analytic -1.3577e+002 -4.4884e-002 3.5729e+003 5.5296e+001 5.5791e+001
+#       -Range:  0-300
+
+Witherite
+        BaCO3 + H+  =  +  Ba+2 +  HCO3-
+        log_k           -2.9965
+	-delta_H	17.1628	kJ/mol	# Calculated enthalpy of reaction	Witherite
+#	Enthalpy of formation:	-297.5 kcal/mol
+        -analytic -1.2585e+002 -4.4315e-002 2.0227e+003 5.2239e+001 3.1600e+001
+#       -Range:  0-300
+
+# A.P. Gysi et al. / Geochimica et Cosmochimica Acta 242 (2018) 143–164
+Monazite-Ce  # M 235.087 g/mol   
+	CePO4 + H+ = Ce+3 + HPO4-2
+	log_k		-18.12
+	-analytic 0.968 0.0474 4.384E+03
+	
+Variscite # M 157.983 #https://thermoddem.brgm.fr/
+	AlPO4:2H2O + 2H+ = Al+3 + H2PO4- + 2 H2O
+	log_k		-2.16
+	-analytic	-1069.095997	-0.173224	59751.042067	386.011849	-3287463.862916
+	-Vm			61.953 
+
+##
+Illite
+        K0.6Mg0.25Al1.8Al0.5Si3.5O10(OH)2 +8.0000 H+  =  + 0.2500 Mg++ + 0.6000 K+ + 2.3000 Al+++ + 3.5000 SiO2 + 5.0000 H2O
+        log_k           9.0260
+	-delta_H	-171.764	kJ/mol	# Calculated enthalpy of reaction	Illite
+#	Enthalpy of formation:	-1394.71 kcal/mol
+        -analytic 2.6069e+001 -1.2553e-003 1.3670e+004 -2.0232e+001 -1.1204e+006
+#       -Range:  0-300
+
+
+
+#----------
+# List of the RATE blocks (details in Hermanska et al. 2022, 2023)
+#----------
+
+
+RATES
+
+Albite #NaAlSi3O8; M 262.219 g/mol
+-start
+1 name$ = "Albite"
+2 if (PARM(1) = 0) then  goto 3 else goto 5
+3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2)
+4 GOTO 100
+5 S = PARM(2)*TOT("water")
+##-----------------Dissolution and precipitation options---------------------##
+100  if (PARM(4) = 0) then  goto 1000 else goto 110
+110 if (PARM(4) = 1) Then GoTo 150 else goto 200 #
+150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction
+200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction
+##------------------Kinetic calculation---------------------##
+        #Parameters
+1000 Aa = 0.7	#mol.m-2.s-1
+1001 An = 2.05e-1 #mol.m-2.s-1 
+1002 Ab = 1.5e-5 #mol.m-2.s-1
+1003 Ea = 58000  #J.mol-1
+1004 En = 60000	#J.mol-1
+1005 Eb = 50000	#J.mol-1
+1006 R =  8.314 #J.deg-1.mol-1
+1008 na = 0.3
+1010 nb = -0.3
+1011 Sig = 3
+		#rate equations
+2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na )* S
+2001 rplusn = An* (exp(-En/ (R * Tk))) * S
+2002 rplusb = Ab* (exp(-Eb/ (R * Tk)))* (act("H+")^nb) * S 
+2009 rplus = rplusa + rplusn + rplusb
+3000 rate = rplus * (1 - (SR ("Albite")^(1/Sig)))
+4000 moles = rate * time
+5000 save moles
+-end
+
+Albite_high #NaAlSi3O8; M 262.219 g/mol
+-start
+1 name$ = "Albite_high"
+2 if (PARM(1) = 0) then  goto 3 else goto 5
+3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2)
+4 GOTO 100
+5 S = PARM(2)*TOT("water")
+##-----------------Dissolution and precipitation options---------------------##
+100  if (PARM(4) = 0) then  goto 1000 else goto 110
+110 if (PARM(4) = 1) Then GoTo 150 else goto 200 #
+150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction
+200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction
+##------------------Kinetic calculation---------------------##
+        #Parameters
+1000 Aa = 0.7	#mol.m-2.s-1
+1001 An = 2.05e-1 #mol.m-2.s-1 
+1002 Ab = 1.5e-5 #mol.m-2.s-1
+1003 Ea = 58000  #J.mol-1
+1004 En = 60000	#J.mol-1
+1005 Eb = 50000	#J.mol-1
+1006 R =  8.314 #J.deg-1.mol-1
+1008 na = 0.3
+1010 nb = -0.3
+1011 Sig = 3
+		#rate equations
+2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na )* S
+2001 rplusn = An* (exp(-En/ (R * Tk))) * S
+2002 rplusb = Ab* (exp(-Eb/ (R * Tk)))* (act("H+")^nb) * S 
+2009 rplus = rplusa + rplusn + rplusb
+3000 rate = rplus * (1 - (SR ("Albite_high")^(1/Sig)))
+4000 moles = rate * time
+5000 save moles
+-end
+
+Albite_low #NaAlSi3O8; M 262.219 g/mol
+-start
+1 name$ = "Albite_low"
+2 if (PARM(1) = 0) then  goto 3 else goto 5
+3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2)
+4 GOTO 100
+5 S = PARM(2)*TOT("water")
+##-----------------Dissolution and precipitation options---------------------##
+100  if (PARM(4) = 0) then  goto 1000 else goto 110 
+110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # 
+150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction
+200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction
+##------------------Kinetic calculation---------------------##
+        #Parameters
+1000 Aa = 0.7	#mol.m-2.s-1
+1001 An = 2.05e-1 #mol.m-2.s-1 
+1002 Ab = 1.5e-5 #mol.m-2.s-1
+1003 Ea = 58000  #J.mol-1
+1004 En = 60000	#J.mol-1
+1005 Eb = 50000	#J.mol-1
+1006 R =  8.314 #J.deg-1.mol-1
+1008 na = 0.3
+1010 nb = -0.3
+1011 Sig = 3
+		#rate equations
+2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na )* S
+2001 rplusn = An* (exp(-En/ (R * Tk))) * S
+2002 rplusb = Ab* (exp(-Eb/ (R * Tk)))* (act("H+")^nb) * S 
+2009 rplus = rplusa + rplusn + rplusb
+3000 rate = rplus * (1 - (SR ("Albite_low")^(1/Sig)))
+4000 moles = rate * time
+5000 save moles
+-end
+
+Almandine#Fe3Al2(SiO4)3, M 500.4 g/mol
+-start
+1 name$ = "Almandine"
+2 if (PARM(1) = 0) then  goto 3 else goto 5
+3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2)
+4 GOTO 100
+5 S = PARM(2)*TOT("water")
+##-----------------Dissolution and precipitation options---------------------##
+100  if (PARM(4) = 0) then  goto 1000 else goto 110 
+110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # 
+150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction
+200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction
+##------------------Kinetic calculation---------------------##
+		#Parameters
+1000 Aa = 2.0e5#mol/m2/s
+1001 An = 2.31e-4#mol/m2/s
+1002 Ab = 6.0e-8#mol/m2/s 
+1003 na = 1
+1004 nb = -0.4 
+1005 Ea = 60000
+1006 En = 43200 
+1007 Eb = 42300  
+1008 R =  8.314 #J.deg-1.mol-1
+1009 ACTI = act("H+")
+10010 Sig = 3
+		#rate equations
+2002 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(ACTI^na)* S
+2003 rplusb = Ab* (exp(-Eb/ (R * Tk)))*(ACTI^nb)* S
+2009 rplus = rplusa + rplusb
+3000 rate = rplus * (1 - (SR("Almandine")^(1/Sig)))
+4000 moles = rate * time
+5000 save moles
+-end
+
+Analcime#Na0.96Al0.96Si2.04O6:1H2O; 219.27 g/mol
+-start
+1 name$ = "Analcime"
+2 if (PARM(1) = 0) then  goto 3 else goto 5
+3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$))  else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2)
+4 GOTO 100
+5 S = PARM(2)*TOT("water")
+##-----------------Dissolution and precipitation options---------------------##
+100  if (PARM(4) = 0) then  goto 1000 else goto 110 
+110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # 
+150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction
+200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction
+##------------------Kinetic calculation---------------------##
+        #Parameters
+1000 Aa = 5.0e7#mol.m-2.s-1
+1001 An = 1.0e-1	#mol.m-2.s-1 
+1002 Ab = 7.5e-5 #mol.m-2.s-1
+1003 Ea = 63000 #J.mol-1
+1004 En = 58500	#J.mol-1
+1005 Eb = 58000	#J.mol-1
+1006 R =  8.314 #J.deg-1.mol-1
+1008 na = 1
+1010 nb = -0.4
+1011 Sig = 2.04
+		#rate equations
+2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na )* S
+2001 rplusn = An* (exp(-En/ (R * Tk))) * S
+2002 rplusb = Ab* (exp(-Eb/ (R * Tk)))*(act("H+")^nb )* S
+2009 rplus = rplusa + rplusn +rplusb
+3000 rate = rplus * (1 - (SR("Analcime")^(1/Sig)))
+4000 moles = rate * time
+5000 save moles
+-end
+
+
+
+Andalusite#Al2SiO5, M 162.9 g/mol
+-start
+1 name$ = "Andalusite"
+2 if (PARM(1) = 0) then  goto 3 else goto 5
+3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2)
+4 GOTO 100
+5 S = PARM(2)*TOT("water")
+##-----------------Dissolution and precipitation options---------------------##
+100  if (PARM(4) = 0) then  goto 1000 else goto 110 
+110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # 
+150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction
+200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction
+##------------------Kinetic calculation---------------------##
+		#Parameters
+1000 Aa = 0.39#mol/m2/s
+1001 An = 8.0e-3#mol/m2/s
+1002 Ab = 8.8e-15#mol/m2/s 
+1003 na = 0.15
+1004 nb = -1.2
+1005 Ea = 58000
+1006 En = 60000
+1007 Eb = 50000 
+1008 R =  8.314 #J.deg-1.mol-1
+1009 ACTI = act("H+")
+1001 Sig = 1
+		#rate equations
+2002 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(ACTI^na)* S
+2003 rplusn = An* (exp(-En/ (R * Tk)))* S
+2004 rplusb = Ab* (exp(-Eb/ (R * Tk)))*(ACTI^nb)* S
+2009 rplus = rplusa + rplusn + rplusb
+3000 rate = rplus * (1 - (SR ("Andalusite")^(1/Sig)))
+4000 moles = rate * time
+5000 save moles
+-end
+
+
+Andesine_ss#Ca0.4Na0.6Al1.4Si2.6O8 , M 268.613 g/mol
+-start
+1 name$ = "Andesine_ss"
+2 if (PARM(1) = 0) then  goto 3 else goto 5
+3 if PARM(3) = 0 then S = PARM(2) * m * 268.613 else S = m0 * ((m/m0)^(2/3)) * 268.613 * PARM(2)
+4 GOTO 100
+5 S = PARM(2)*TOT("water")
+10 SR_Andesine=(SR ("Albite")*0.6)*(SR ("Anorthite")*0.4)
+##-----------------Dissolution and precipitation options---------------------##
+100  if (PARM(4) = 0) then  goto 1000 else goto 110 
+110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # 
+150 If (SR_Andesine < 1) Then GoTo 5000 # warning no dissolution reaction
+200 If (SR_Andesine > 1) Then GoTo 5000 # warning no precipitation reaction
+##------------------Kinetic calculation---------------------##
+        #Parameters
+1000 Aa = 146.75#mol.m-2.s-1
+1001 An = 0.19	#mol.m-2.s-1 
+1002 Ab = 1.5e-5 #mol.m-2.s-1
+1003 Ea = 58000  #J.mol-1
+1004 En = 60000	#J.mol-1
+1005 Eb = 50000	#J.mol-1
+1006 R =  8.314 #J.deg-1.mol-1
+1008 na = 0.67
+1010 nb = -0.35
+1011 Sig = 2.6
+		#rate equations
+2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na )* S
+2001 rplusn = An* (exp(-En/ (R * Tk))) * S
+2002 rplusb = Ab* (exp(-Eb/ (R * Tk)))* (act("H+")^nb) * S 
+2009 rplus = rplusa + rplusn + rplusb
+3000 rate = rplus * (1 - (SR_Andesine^(1/Sig)))
+4000 moles = rate * time
+5000 save moles
+-end
+
+Andradite#Ca3Fe2(SiO4)3, M 510.9 g/mol
+-start
+1 name$ = "Andradite"
+2 if (PARM(1) = 0) then  goto 3 else goto 5
+3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2)
+4 GOTO 100
+5 S = PARM(2)*TOT("water")
+##-----------------Dissolution and precipitation options---------------------##
+100  if (PARM(4) = 0) then  goto 1000 else goto 110 
+110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # 
+150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction
+200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction
+##------------------Kinetic calculation---------------------##
+		#Parameters
+1000 Aa = 2.6e5#mol/m2/s
+1001 An = 3.2e-4#mol/m2/s 
+1003 na = 1
+1005 Ea = 60000
+1006 En = 43200  
+1008 R =  8.314 #J.deg-1.mol-1
+1009 ACTI = act("H+")
+10010 Sig = 3
+		#rate equations
+2002 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(ACTI^na)* S
+2003 rplusn = An* (exp(-En/ (R * Tk)))* S
+2009 rplus = rplusa + rplusn
+3000 rate = rplus * (1 - (SR("Andradite")^(1/Sig)))
+4000 moles = rate * time
+5000 save moles
+-end
+
+
+
+Annite	#KFe3AlSi3O10(OH)2; M 511.85 g/mol
+-start
+1 name$ = "Annite"
+2 if (PARM(1) = 0) then  goto 3 else goto 5
+3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2)
+4 GOTO 100
+5 S = PARM(2)*TOT("water")
+##-----------------Dissolution and precipitation options---------------------##
+100  if (PARM(4) = 0) then  goto 1000 else goto 110 
+110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # 
+150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction
+200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction
+##------------------Kinetic calculation---------------------##
+		# parameters
+1000 Aa = 5.90e-7 #mol.m-2.s-1
+1001 An = 5e-9 #mol.m-2.s-1
+1002 Ab = 4e-10 #mol.m-2.s-1
+1003 Ea = 18200    #J.mol-1
+1004 En = 22000    #J.mol-1
+1005 Eb = 25500    #J.mol-1
+1006 R =  8.314    #J.deg-1.mol-1
+1007 ACTI = ACT ("H+")
+1008 na = 0.5
+1009 nb = -0.16
+1010 Sig = 3
+		#rate equation
+2000 rplusa = Aa * ACTI^na  * exp(-Ea/ (R * Tk)) * S
+2001 rplusn = An * exp(-En/ (R * Tk)) * S
+2002 rplusb = Ab * ACTI^nb  * exp(-Eb/ (R * Tk)) * S
+2003 rplus = rplusa + rplusn + rplusb
+3000 rate = rplus * (1 - (SR ("Annite")^(1/Sig)))
+4000 moles = rate * time
+5000 save moles
+-end
+
+Anorthite	#CaAl2Si2O8; M 278.204 g/mol
+-start
+1 name$ = "Anorthite"
+2 if (PARM(1) = 0) then  goto 3 else goto 5
+3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3))* GFW(PHASE_FORMULA(name$)) * PARM(2)
+4 GOTO 100
+5 S = PARM(2)*TOT("water")
+##-----------------Dissolution and precipitation options---------------------##
+100  if (PARM(4) = 0) then  goto 1000 else goto 110 
+110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # 
+150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction
+200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction
+##------------------Kinetic calculation---------------------##
+        #Parameters
+1000 Aa = 9.82e4	#mol.m-2.s-1
+1001 An = 1.5E-1	#mol.m-2.s-1 
+1002 Ab = 1.5E-5 #mol.m-2.s-1
+1003 Ea = 58000  #J.mol-1
+1004 En = 60000	#J.mol-1
+1005 Eb = 50000	#J.mol-1
+1006 R =  8.314 #J.deg-1.mol-1
+1008 na = 1.22
+1010 nb = -0.35
+1011 Sig = 2
+		#rate equations
+2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na )* S
+2001 rplusn = An* (exp(-En/ (R * Tk))) * S
+2002 rplusb = Ab* (exp(-Eb/ (R * Tk)))* (act("H+")^nb) * S 
+2009 rplus = rplusa + rplusn + rplusb
+3000 rate = rplus * (1 - (SR("Anorthite")^(1/Sig)))
+4000 moles = rate * time
+5000 save moles
+-end
+
+Anthophyllite #Mg7Si8O22(OH)2, M 780.807 g/mol
+-start
+1 name$ = "Anthophyllite"
+2 if (PARM(1) = 0) then  goto 3 else goto 5
+3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2)
+4 GOTO 100
+5 S = PARM(2)*TOT("water")
+##-----------------Dissolution and precipitation options---------------------##
+100  if (PARM(4) = 0) then  goto 1000 else goto 110 
+110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # 
+150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction
+200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction
+##------------------Kinetic calculation---------------------##
+		# parameters
+1000 Aa = 5.7e-4 #mol.m-2.s-1
+1001 An = 5.0e-6 #mol.m-2.s-1
+1002 Ea = 52000 #J.mol-1
+1003 En = 48000 #J.mol-1
+1004 R =  8.314 #J.deg-1.mol-1
+1005 n = 0.42
+1006 Sig = 8
+		#rate equations
+2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^n )* S
+2001 rplusn = An* (exp(-En/ (R * Tk)))* S
+2010 rplus = rplusa + rplusn
+3000 rate = rplus * (1 - (SR ("Anthophyllite")^(1/Sig)))
+4000 moles = rate * time
+5000 save moles
+-end
+
+Antigorite	#Mg3Si2O5(OH4); M 277 g/mol
+-start
+1 name$ = "Antigorite"
+2 if (PARM(1) = 0) then  goto 3 else goto 5
+3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2)
+4 GOTO 100
+5 S = PARM(2)*TOT("water")
+##-----------------Dissolution and precipitation options---------------------##
+100  if (PARM(4) = 0) then  goto 1000 else goto 110 
+110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # 
+150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction
+200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction#
+#------------------Kinetic calculation---------------------##
+        #Parameters
+1000 Aa = 2.8e-6	#mol.m-2.s-1
+1001 An = 2.0e-8	#mol.m-2.s-1 
+1003 Ea = 27000 #J.mol-1
+1004 En = 27000	#J.mol-1
+1006 R =  8.314 #J.deg-1.mol-1
+1008 na = 0.25
+1011 Sig = 2
+		#rate equations
+2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na )* S
+2001 rplusn = An* (exp(-En/ (R * Tk))) * S
+2009 rplus = rplusa + rplusn 
+3000 rate = rplus * (1 - (SR("Antigorite")^(1/Sig)))
+4000 moles = rate * time
+5000 save moles
+-end
+
+
+Augite_ss#Mg0.45Fe0.275Ca0.275SiO3;M 113.4  g/mol   
+-start
+   2 if (PARM(1) = 0) then  goto 3 else goto 5
+   3 if PARM(3) = 0 then S = PARM(2) * m * 113.4 else S = m0 * ((m/m0)^(2/3)) * 113.4 * PARM(2)
+   4 GOTO 1000
+   5 S = PARM(2)*TOT("water")
+   10 SR_Augite=(SR ("Wollastonite")*0.45)*(SR ("Ferrosilite")*0.275)*(SR ("Enstatite")*0.275)
+##-----------------Dissolution and precipitation options---------------------##
+100  if (PARM(4) = 0) then  goto 1000 else goto 110 
+110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # 
+150 If (SR_Augite < 1) Then GoTo 5000 # warning no dissolution reaction
+200 If (SR_Augite > 1) Then GoTo 5000 # warning no precipitation reaction
+#------------------Kinetic calculation---------------------##
+        #Parameters   
+1000 Aa =1.52e6
+1001 An =350
+1002 Ea =81834
+1003 En =83000
+1004 R =  8.314
+1006 Sig = 1
+1007 na =0.7
+2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na )* S
+2001 rplusn = An* (exp(-En/ (R * Tk))) * S
+2009 rplus = rplusa + rplusn
+3000 rate = rplus * (1 - (SR_Augite^(1/Sig)))
+4000 moles = rate * time
+5000 save moles
+-end
+
+Beidellite-Ca#Ca.175Al2.35Si3.65O10(OH)2; M 366.9 g/mol # listed as SMECTITE in DB part 2
+-start
+1 name$ = "Beidellite-Ca"
+2 if (PARM(1) = 0) then  goto 3 else goto 5
+3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$))  else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2)
+4 GOTO 100
+5 S = PARM(2)*TOT("water")
+##-----------------Dissolution and precipitation options---------------------##
+100  if (PARM(4) = 0) then  goto 1000 else goto 110 
+110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # 
+150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction
+200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction#
+#------------------Kinetic calculation---------------------##
+        #Parameters
+1000 Aa = 1.66e-3 #mol.m-2.s-1
+1001 An = 9.0e-10	#mol.m-2.s-1 
+1002 Ab = 1.5e-9 #mol.m-2.s-1
+1003 Ea = 50798 #J.mol-1
+1004 En = 30000	#J.mol-1
+1005 Eb = 48000	#J.mol-1
+1006 R =  8.314 #J.deg-1.mol-1
+1008 na = 0.55
+1010 nb = -0.3
+1011 Sig = 4
+		#rate equations
+2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na )* S
+2001 rplusn = An* (exp(-En/ (R * Tk))) * S
+2002 rplusb = Ab* (exp(-Eb/ (R * Tk)))* (act("H+")^nb) * S 
+2009 rplus = rplusa + rplusn + rplusb
+3000 rate = rplus * (1 - (SR("Beidellite-Ca")^(1/Sig)))
+4000 moles = rate * time
+5000 save moles
+-end
+
+Beidellite-Fe# Fe.175Al2.35Si3.65O10(OH)2  369.7 g/mol # listed as SMECTITE in DB part 2
+-start
+1 name$ = "Beidellite-Fe"
+2 if (PARM(1) = 0) then  goto 3 else goto 5
+3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$))  else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2)
+4 GOTO 100
+5 S = PARM(2)*TOT("water")
+##-----------------Dissolution and precipitation options---------------------##
+100  if (PARM(4) = 0) then  goto 1000 else goto 110 
+110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # 
+150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction
+200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction#
+##------------------Kinetic calculation---------------------##
+        #Parameters
+1000 Aa = 1.66e-3 #mol.m-2.s-1
+1001 An = 9.0e-10	#mol.m-2.s-1 
+1002 Ab = 1.5e-9 #mol.m-2.s-1
+1003 Ea = 50798 #J.mol-1
+1004 En = 30000	#J.mol-1
+1005 Eb = 48000	#J.mol-1
+1006 R =  8.314 #J.deg-1.mol-1
+1008 na = 0.55
+1010 nb = -0.3
+1011 Sig = 3.65
+		#rate equations
+2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na )* S
+2001 rplusn = An* (exp(-En/ (R * Tk))) * S
+2002 rplusb = Ab* (exp(-Eb/ (R * Tk)))* (act("H+")^nb) * S 
+2009 rplus = rplusa + rplusn + rplusb
+3000 rate = rplus * (1 - (SR("Beidellite-Fe")^(1/Sig)))
+4000 moles = rate * time
+5000 save moles
+-end
+
+Beidellite-K# K.35Al2.35Si3.65O10(OH)2; M 373.6 g/mol # listed as SMECTITE in DB part 2
+-start
+1 name$ = "Beidellite-K"
+2 if (PARM(1) = 0) then  goto 3 else goto 5
+3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$))  else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2)
+4 GOTO 100
+5 S = PARM(2)*TOT("water")
+##-----------------Dissolution and precipitation options---------------------##
+100  if (PARM(4) = 0) then  goto 1000 else goto 110 
+110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # 
+150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction
+200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction#
+##------------------Kinetic calculation---------------------##
+        #Parameters
+1000 Aa = 1.66e-3 #mol.m-2.s-1
+1001 An = 9.0e-10	#mol.m-2.s-1 
+1002 Ab = 1.5e-9 #mol.m-2.s-1
+1003 Ea = 50798 #J.mol-1
+1004 En = 30000	#J.mol-1
+1005 Eb = 48000	#J.mol-1
+1006 R =  8.314 #J.deg-1.mol-1
+1008 na = 0.55
+1010 nb = -0.3
+1011 Sig = 3.65
+		#rate equations
+2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na )* S
+2001 rplusn = An* (exp(-En/ (R * Tk))) * S
+2002 rplusb = Ab* (exp(-Eb/ (R * Tk)))* (act("H+")^nb) * S 
+2009 rplus = rplusa + rplusn + rplusb
+3000 rate = rplus * (1 - (SR("Beidellite-K")^(1/Sig)))
+4000 moles = rate * time
+5000 save moles
+-end
+
+Beidellite-Mg# Mg.175Al2.35Si3.65O10(OH)2; M 364.2 g/mol # listed as SMECTITE in DB part 2
+-start
+1 name$ = "Beidellite-Mg"
+2 if (PARM(1) = 0) then  goto 3 else goto 5
+3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$))  else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2)
+4 GOTO 100
+5 S = PARM(2)*TOT("water")
+##-----------------Dissolution and precipitation options---------------------##
+100  if (PARM(4) = 0) then  goto 1000 else goto 110 
+110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # 
+150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction
+200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction#
+##------------------Kinetic calculation---------------------##
+        #Parameters
+1000 Aa = 1.66e-3 #mol.m-2.s-1
+1001 An = 9.0e-10	#mol.m-2.s-1 
+1002 Ab = 1.5e-9 #mol.m-2.s-1
+1003 Ea = 50798 #J.mol-1
+1004 En = 30000	#J.mol-1
+1005 Eb = 48000	#J.mol-1
+1006 R =  8.314 #J.deg-1.mol-1
+1008 na = 0.55
+1010 nb = -0.3
+1011 Sig = 3.65
+		#rate equations
+2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na )* S
+2001 rplusn = An* (exp(-En/ (R * Tk))) * S
+2002 rplusb = Ab* (exp(-Eb/ (R * Tk)))* (act("H+")^nb) * S 
+2009 rplus = rplusa + rplusn + rplusb
+3000 rate = rplus * (1 - (SR("Beidellite-Mg")^(1/Sig)))
+4000 moles = rate * time
+5000 save moles
+-end
+
+Beidellite-Na# Na.35Al2.35Si3.65O10(OH)2 ; M 368.0 g/mol # listed as SMECTITE in DB part 2
+-start
+1 name$ = "Beidellite-Na"
+2 if (PARM(1) = 0) then  goto 3 else goto 5
+3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$))  else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2)
+4 GOTO 100
+5 S = PARM(2)*TOT("water")
+##-----------------Dissolution and precipitation options---------------------##
+100  if (PARM(4) = 0) then  goto 1000 else goto 110 
+110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # 
+150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction
+200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction#
+##------------------Kinetic calculation---------------------##
+        #Parameters
+1000 Aa = 1.66e-3 #mol.m-2.s-1
+1001 An = 9.0e-10	#mol.m-2.s-1 
+1002 Ab = 1.5e-9 #mol.m-2.s-1
+1003 Ea = 50798 #J.mol-1
+1004 En = 30000	#J.mol-1
+1005 Eb = 48000	#J.mol-1
+1006 R =  8.314 #J.deg-1.mol-1
+1008 na = 0.55
+1010 nb = -0.3
+1011 Sig = 3.65
+		#rate equations
+2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na )* S
+2001 rplusn = An* (exp(-En/ (R * Tk))) * S
+2002 rplusb = Ab* (exp(-Eb/ (R * Tk)))* (act("H+")^nb) * S 
+2009 rplus = rplusa + rplusn + rplusb
+3000 rate = rplus * (1 - (SR("Beidellite-Na")^(1/Sig)))
+4000 moles = rate * time
+5000 save moles
+-end
+
+
+Biotite_ss	#KFe1.5Mg1.5AlSi3O10(OH)2; M 464.564 g/mol
+-start
+2 if (PARM(1) = 0) then  goto 3 else goto 5
+3 if PARM(3) = 0 then S = PARM(2) * m * 464.564 else S = m0 * ((m/m0)^(2/3)) * 464.564 * PARM(2)
+4 GOTO 1000
+5 S = PARM(2)*TOT("water")
+10 SR_Biotite=(SR ("Annite")*0.5)*(SR ("Phlogopite")*0.5)
+
+##-----------------Dissolution and precipitation options---------------------##
+100  if (PARM(4) = 0) then  goto 1000 else goto 110 
+110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # 
+150 If (SR_Biotite < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction
+200 If (SR_Biotite > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction#
+##------------------Kinetic calculation---------------------##
+		# parameters
+1000 Aa = 5.90e-7 #mol.m-2.s-1
+1001 An = 5e-9 #mol.m-2.s-1
+1002 Ab = 4e-10 #mol.m-2.s-1
+1003 Ea = 18200    #J.mol-1
+1004 En = 22000    #J.mol-1
+1005 Eb = 25500    #J.mol-1
+1006 R =  8.314    #J.deg-1.mol-1
+1007 ACTI = ACT ("H+")
+1008 na = 0.5
+1009 nb = -0.16
+1010 Sig = 3
+		#rate equation
+2000 rplusa = Aa * ACTI^na  * exp(-Ea/ (R * Tk)) * S
+2001 rplusn = An * exp(-En/ (R * Tk)) * S
+2002 rplusb = Ab * ACTI^nb  * exp(-Eb/ (R * Tk)) * S
+2003 rplus = rplusa + rplusn + rplusb
+3000 rate = rplus * (1 - (SR_Biotite^(1/Sig)))
+4000 moles = rate * time
+5000 save moles
+-end
+
+Bronzite_ss#Mg0.77Fe0.23SiO3, M 107.6 g/mol
+-start
+2 if (PARM(1) = 0) then  goto 3 else goto 5
+3 if PARM(3) = 0 then S = PARM(2) * m * 107.6 else S = m0 * ((m/m0)^(2/3)) * 107.6 * PARM(2)
+4 GOTO 1000
+5 S = PARM(2)*TOT("water")
+10 SR_Bronzite=(SR ("Enstatite")*0.77)*(SR ("Ferrosilite")*0.23)
+
+##-----------------Dissolution and precipitation options---------------------##
+100  if (PARM(4) = 0) then  goto 1000 else goto 110 
+110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # 
+150 If (SR_Bronzite < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction
+200 If (SR_Bronzite > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction#
+##------------------Kinetic calculation---------------------##
+        #Parameters
+1000 Aa = 9.5e-4# mol.m-2.s-1
+1001 An = 7.6e-1# mol.m-2.s-1
+1002 Ea = 38548# J/mol   
+1003 En = 66100# J/mol
+1006 R = 8.314 #J.deg-1.mol-1
+1008 na = 0.55
+1011 Sig = 1
+		#rate equations
+2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na )* S
+2001 rplusn = An* (exp(-En/ (R * Tk))) * S
+2009 rplus = rplusa + rplusn
+3000 rate = rplus * (1 - (SR_Bronzite^(1/Sig)))
+4000 moles = rate * time
+5000 save moles
+-end
+
+Bytownite_ss#Ca0.77Na0.23Al1.77Si2.23O8, M 243.67 g/mol
+-start
+2 if (PARM(1) = 0) then  goto 3 else goto 5
+3 if PARM(3) = 0 then S = PARM(2) * m * 243.67 else S = m0 * ((m/m0)^(2/3)) * 243.67 * PARM(2)
+4 GOTO 1000
+5 S = PARM(2)*TOT("water")
+10 SR_Bytownite=(SR ("Albite")*0.23)*(SR ("Anorthite")*0.77)
+##-----------------Dissolution and precipitation options---------------------##
+100  if (PARM(4) = 0) then  goto 1000 else goto 110 
+110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # 
+150 If (SR_Bytownite < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction
+200 If (SR_Bytownite > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction#
+##------------------Kinetic calculation---------------------##
+        #Parameters
+1000 Aa = 18838.52 #mol.m-2.s-1
+1001 An = 0.17	#mol.m-2.s-1 
+1002 Ab = 1.5e-5 #mol.m-2.s-1
+1003 Ea = 58000  #J.mol-1
+1004 En = 60000	#J.mol-1
+1005 Eb = 50000	#J.mol-1
+1006 R =  8.314 #J.deg-1.mol-1
+1008 na = 1.105
+1010 nb = -0.35
+1011 Sig = 2.23
+		#rate equations
+2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na )* S
+2001 rplusn = An* (exp(-En/ (R * Tk))) * S
+2002 rplusb = Ab* (exp(-Eb/ (R * Tk)))* (act("H+")^nb) * S 
+2009 rplus = rplusa + rplusn + rplusb
+3000 rate = rplus * (1 - (SR_Bytownite^(1/Sig)))
+4000 moles = rate * time
+5000 save moles
+-end
+
+Chabazite-Ca# CaAl2Si4O12:6H2O
+-start
+1 name$ = "Chabazite-Ca"
+2 if (PARM(1) = 0) then  goto 3 else goto 5
+3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2)
+4 GOTO 100
+5 S = PARM(2)*TOT("water")
+##-----------------Dissolution and precipitation options---------------------##
+100  if (PARM(4) = 0) then  goto 1000 else goto 110 
+110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # 
+150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction
+200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction#
+##------------------Kinetic calculation---------------------##
+        #Parameters
+1000 Aa = 0.221 #mol.m-2.s-1
+1001 An = 1.56e-4	#mol.m-2.s-1 
+1002 Ab = 4.94e-5 #mol.m-2.s-1
+1003 Ea = 33700 #J.mol-1
+1004 En = 44200	#J.mol-1
+1005 Eb = 44200	#J.mol-1
+1006 R =  8.314 #J.deg-1.mol-1
+1008 na = 0.82
+1009 nb = -0.2
+1011 Sig = 4
+		#rate equations
+2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na )* S
+2001 rplusn = An* (exp(-En/ (R * Tk))) * S
+2002 rplusb = Ab* (exp(-Eb/ (R * Tk)))*(act("H+")^nb )* S
+2009 rplus = rplusa + rplusn +rplusb
+3000 rate = rplus * (1 - (SR("Chabazite-Ca")^(1/Sig)))
+4000 moles = rate * time
+5000 save moles
+-end
+
+Chabazite-Na# Na2Al2Si4O12:6H2O
+-start
+1 name$ = "Chabazite-Na"
+2 if (PARM(1) = 0) then  goto 3 else goto 5
+3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2)
+4 GOTO 100
+5 S = PARM(2)*TOT("water")
+##-----------------Dissolution and precipitation options---------------------##
+100  if (PARM(4) = 0) then  goto 1000 else goto 110 
+110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # 
+150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction
+200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction#
+##------------------Kinetic calculation---------------------##
+        #Parameters
+1000 Aa = 0.221 #mol.m-2.s-1
+1001 An = 1.56e-4	#mol.m-2.s-1 
+1002 Ab = 4.94e-5 #mol.m-2.s-1
+1003 Ea = 33700 #J.mol-1
+1004 En = 44200	#J.mol-1
+1005 Eb = 44200	#J.mol-1
+1006 R =  8.314 #J.deg-1.mol-1
+1008 na = 0.82
+1009 nb = -0.2
+1011 Sig = 4
+		#rate equations
+2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na )* S
+2001 rplusn = An* (exp(-En/ (R * Tk))) * S
+2002 rplusb = Ab* (exp(-Eb/ (R * Tk)))*(act("H+")^nb )* S
+2009 rplus = rplusa + rplusn +rplusb
+3000 rate = rplus * (1 - (SR("Chabazite-Na")^(1/Sig)))
+4000 moles = rate * time
+5000 save moles
+-end
+
+Chalcedony# SiO2 M 60.08 g/mol #listed as Amorphous SiO2 in DB part 1
+-start
+1 name$ = "Chalcedony"
+2 if (PARM(1) = 0) then  goto 3 else goto 5
+3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2)
+4 GOTO 100
+5 S = PARM(2)*TOT("water")
+##-----------------Dissolution and precipitation options---------------------##
+100  if (PARM(4) = 0) then  goto 1000 else goto 110 
+110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # 
+150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction
+200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction#
+##------------------Kinetic calculation---------------------##
+		#Parameters
+1000 Aa = 4.563e-4#mol/m2/s
+1001 Ab = 0.0353#mol/m2/s 
+1002 na = 0.309
+1003 nb = -0.41 
+1004 Ea = 41610 
+1005 Eb = 73000  
+1006 R =  8.314 #J.deg-1.mol-1
+1007 ACTI = act("H+")
+1009 Sig = 1
+		#rate equations
+2002 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(ACTI^na)* S
+2003 rplusb = Ab* (exp(-Eb/ (R * Tk)))*(ACTI^nb)* S
+2009 rplus = rplusa + rplusb
+3000 rate = rplus * (1 - (SR("Chalcedony")^(1/Sig)))
+4000 moles = rate * time
+5000 save moles
+-end
+
+Chrysotile	# Mg3Si2O5(OH4); M 278.9 g/mol
+-start
+1 name$ = "Chrysotile"
+2 if (PARM(1) = 0) then  goto 3 else goto 5
+3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2)
+4 GOTO 100
+5 S = PARM(2)*TOT("water")
+##-----------------Dissolution and precipitation options---------------------##
+100  if (PARM(4) = 0) then  goto 1000 else goto 110 
+110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # 
+150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction
+200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction#
+##------------------Kinetic calculation---------------------##
+        #Parameters
+1000 Aa = 2.8e-6	#mol.m-2.s-1
+1001 An = 2.0e-8	#mol.m-2.s-1 
+1003 Ea = 27000  #J.mol-1
+1004 En = 27000	#J.mol-1
+1006 R =  8.314 #J.deg-1.mol-1
+1008 na = 0.25
+1011 Sig = 2
+		#rate equations
+2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na )* S
+2001 rplusn = An* (exp(-En/ (R * Tk))) * S
+2009 rplus = rplusa + rplusn 
+3000 rate = rplus * (1 - (SR("Chrysotile")^(1/Sig)))
+4000 moles = rate * time
+5000 save moles
+-end
+
+Chamosite# Fe5Al(AlSi3O10)(OH)8; M 713.44 g/mol
+-start
+1 name$ = "Chamosite"
+2 if (PARM(1) = 0) then  goto 3 else goto 5
+3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2)
+4 GOTO 100
+5 S = PARM(2)*TOT("water")
+##-----------------Dissolution and precipitation options---------------------##
+100  if (PARM(4) = 0) then  goto 1000 else goto 110 
+110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # 
+150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction
+200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction#
+##------------------Kinetic calculation---------------------##
+		# parameters
+1000 Aa = 1.5e-4 #mol.m-2.s-1
+1001 An = 4.7e-11 #mol.m-2.s-1
+1002 Ab = 2.0e-12 #mol.m-2.s-1
+1003 Ea = 30000 #J.mol-1
+1004 En = 15000 #J.mol-1
+1005 Eb = 15000 #J.mol-1
+1006 R =  8.314    #J.deg-1.mol-1
+1007 ACTI = ACT ("H+")
+1008 nA = 0.74
+1009 nb = -0.19 
+1010 Sig = 3
+		#rate equation
+2000 rplusa = Aa * ACTI^nA  * exp(-Ea/ (R * Tk)) * S
+2001 rplusn = An * exp(-En/ (R * Tk)) * S
+2002 rplusb = Ab * ACTI^nb  * exp(-Eb/ (R * Tk)) * S
+2003 rplus = rplusa + rplusn + rplusb
+3000 rate = rplus * (1 - (SR("Chamosite")^(1/Sig)))
+4000 moles = rate * time
+5000 save moles
+-end
+
+
+Clinochlore-14A#Mg5Al(AlSi3O10)(OH)8; M 555.79 g/mol
+-start
+1 name$ = "Clinochlore-14A"
+2 if (PARM(1) = 0) then  goto 3 else goto 5
+3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2)
+4 GOTO 100
+5 S = PARM(2)*TOT("water")
+##-----------------Dissolution and precipitation options---------------------##
+100  if (PARM(4) = 0) then  goto 1000 else goto 110 
+110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # 
+150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction
+200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction#
+##------------------Kinetic calculation---------------------##
+		# parameters
+1000 Aa = 1.5e-4 #mol.m-2.s-1
+1001 An = 4.7e-11 #mol.m-2.s-1
+1002 Ab = 2.0e-12 #mol.m-2.s-1
+1003 Ea = 30000 #J.mol-1
+1004 En = 15000 #J.mol-1
+1005 Eb = 15000 #J.mol-1
+1006 R =  8.314    #J.deg-1.mol-1
+1007 ACTI = ACT ("H+")
+1008 nA = 0.74
+1009 nb = -0.19 
+1010 Sig = 3
+		#rate equation
+2000 rplusa = Aa * ACTI^nA  * exp(-Ea/ (R * Tk)) * S
+2001 rplusn = An * exp(-En/ (R * Tk)) * S
+2002 rplusb = Ab * ACTI^nb  * exp(-Eb/ (R * Tk)) * S
+2003 rplus = rplusa + rplusn + rplusb
+3000 rate = rplus * (1 - (SR("Clinochlore-14A")^(1/Sig)))
+4000 moles = rate * time
+5000 save moles
+-end
+
+Clinochlore-7A# Mg5Al(AlSi3O10)(OH)8; M 555.79 g/mol
+-start
+1 name$ = "Clinochlore-7A"
+2 if (PARM(1) = 0) then  goto 3 else goto 5
+3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2)
+4 GOTO 100
+5 S = PARM(2)*TOT("water")
+##-----------------Dissolution and precipitation options---------------------##
+100  if (PARM(4) = 0) then  goto 1000 else goto 110 
+110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # 
+150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction
+200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction#
+##------------------Kinetic calculation---------------------##
+		# parameters
+1000 Aa = 1.5e-4 #mol.m-2.s-1
+1001 An = 4.7e-11 #mol.m-2.s-1
+1002 Ab = 2.0e-12 #mol.m-2.s-1
+1003 Ea = 30000 #J.mol-1
+1004 En = 15000 #J.mol-1
+1005 Eb = 15000 #J.mol-1
+1006 R =  8.314    #J.deg-1.mol-1
+1007 ACTI = ACT ("H+")
+1008 nA = 0.74
+1009 nb = -0.19 
+1010 Sig = 3
+		#rate equation
+2000 rplusa = Aa * ACTI^nA  * exp(-Ea/ (R * Tk)) * S
+2001 rplusn = An * exp(-En/ (R * Tk)) * S
+2002 rplusb = Ab * ACTI^nb  * exp(-Eb/ (R * Tk)) * S
+2003 rplus = rplusa + rplusn + rplusb
+3000 rate = rplus * (1 - (SR("Clinochlore-7A")^(1/Sig)))
+4000 moles = rate * time
+5000 save moles
+-end
+
+Clinoptilolite-Ca# Ca1.5Al3Si15O36:12H2O
+-start
+1 name$ = "Clinoptilolite-Ca"
+2 if (PARM(1) = 0) then  goto 3 else goto 5
+3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2)
+4 GOTO 100
+5 S = PARM(2)*TOT("water")
+##-----------------Dissolution and precipitation options---------------------##
+100  if (PARM(4) = 0) then  goto 1000 else goto 110 
+110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # 
+150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction
+200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction#
+##------------------Kinetic calculation---------------------##
+        #Parameters
+1000 Aa = 2.48e-2 #mol.m-2.s-1
+1001 An = 1.39e-5	#mol.m-2.s-1 
+1002 Ab = 3.5e-6 #mol.m-2.s-1
+1003 Ea = 33700 #J.mol-1
+1004 En = 44200	#J.mol-1
+1005 Eb = 44200	#J.mol-1
+1006 R =  8.314 #J.deg-1.mol-1
+1008 na = 0.82
+1009 nb = -0.2
+1011 Sig = 15
+		#rate equations
+2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na )* S
+2001 rplusn = An* (exp(-En/ (R * Tk))) * S
+2002 rplusb = Ab* (exp(-Eb/ (R * Tk)))*(act("H+")^nb )* S
+2009 rplus = rplusa + rplusn +rplusb
+3000 rate = rplus * (1 - (SR ("Clinoptilolite-Ca")
+/Sig))
+4000 moles = rate * time
+5000 save moles
+-end
+
+Clinoptilolite-Na# Na3Al3Si15O36:10H2O
+-start
+1 name$ = "Clinoptilolite-Na"
+2 if (PARM(1) = 0) then  goto 3 else goto 5
+3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2)
+4 GOTO 100
+5 S = PARM(2)*TOT("water")
+##-----------------Dissolution and precipitation options---------------------##
+100  if (PARM(4) = 0) then  goto 1000 else goto 110 
+110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # 
+150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction
+200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction#
+##------------------Kinetic calculation---------------------##
+        #Parameters
+1000 Aa = 2.48e-2 #mol.m-2.s-1
+1001 An = 1.39e-5	#mol.m-2.s-1 
+1002 Ab = 3.5e-6 #mol.m-2.s-1
+1003 Ea = 33700 #J.mol-1
+1004 En = 44200	#J.mol-1
+1005 Eb = 44200	#J.mol-1
+1006 R =  8.314 #J.deg-1.mol-1
+1008 na = 0.82
+1009 nb = -0.2
+1011 Sig = 15
+		#rate equations
+2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na )* S
+2001 rplusn = An* (exp(-En/ (R * Tk))) * S
+2002 rplusb = Ab* (exp(-Eb/ (R * Tk)))*(act("H+")^nb )* S
+2009 rplus = rplusa + rplusn +rplusb
+3000 rate = rplus * (1 - (SR("Clinoptilolite-Na")^(1/Sig)))
+4000 moles = rate * time
+5000 save moles
+-end
+
+Cristobalite(alpha)#SiO2; M 60.08 g/mol
+-start
+1 name$ = "Cristobalite(alpha)"
+2 if (PARM(1) = 0) then  goto 3 else goto 5
+3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2)
+4 GOTO 100
+5 S = PARM(2)*TOT("water")
+##-----------------Dissolution and precipitation options---------------------##
+100  if (PARM(4) = 0) then  goto 1000 else goto 110 
+110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # 
+150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction
+200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction#
+##------------------Kinetic calculation---------------------##
+		#Parameters
+1000 Aa = 4.03e-4#mol/m2/s
+1001 Ab = 0.105#mol/m2/s 
+1002 na = 0.309
+1003 nb = -0.41 
+1004 Ea = 45600 
+1005 Eb = 80000
+1006 R =  8.314 #J.deg-1.mol-1
+1007 ACTI = act("H+")
+1009 Sig = 1
+		#rate equations
+2002 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(ACTI^na)* S
+2003 rplusb = Ab* (exp(-Eb/ (R * Tk)))*(ACTI^nb)* S
+2009 rplus = rplusa + rplusb
+3000 rate = rplus * (1 - (SR("Cristobalite(alpha)")^(1/Sig)))
+4000 moles = rate * time
+5000 save moles
+-end
+
+Cristobalite(beta)#SiO2, M 60.08 g/mol
+-start
+1 name$ = "Cristobalite(beta)"
+2 if (PARM(1) = 0) then  goto 3 else goto 5
+3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2)
+4 GOTO 100
+5 S = PARM(2)*TOT("water")
+##-----------------Dissolution and precipitation options---------------------##
+100  if (PARM(4) = 0) then  goto 1000 else goto 110 
+110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # 
+150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction
+200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction#
+##------------------Kinetic calculation---------------------##
+		#Parameters
+1000 Aa = 4.03e-4#mol/m2/s
+1001 Ab = 0.105#mol/m2/s 
+1002 na = 0.309
+1003 nb = -0.41 
+1004 Ea = 45600 
+1005 Eb = 80000  
+1006 R =  8.314 #J.deg-1.mol-1
+1007 ACTI = act("H+")
+1009 Sig = 1
+		#rate equations
+2002 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(ACTI^na)* S
+2003 rplusb = Ab* (exp(-Eb/ (R * Tk)))*(ACTI^nb)* S
+2009 rplus = rplusa + rplusb
+3000 rate = rplus * (1 - (SR ("Cristobalite(beta)")^(1/Sig)))
+4000 moles = rate * time
+5000 save moles
+-end
+
+Daphnite-14A#Fe5Al(AlSi3O10)(OH)8;M 713.44 g/mol
+-start
+1 name$ = "Daphnite-14A"
+2 if (PARM(1) = 0) then  goto 3 else goto 5
+3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2)
+4 GOTO 100
+5 S = PARM(2)*TOT("water")
+##-----------------Dissolution and precipitation options---------------------##
+100  if (PARM(4) = 0) then  goto 1000 else goto 110 
+110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # 
+150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction
+200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction#
+##------------------Kinetic calculation---------------------##
+		# parameters
+1000 Aa = 1.5e-4 #mol.m-2.s-1
+1001 An = 4.7e-11 #mol.m-2.s-1
+1002 Ab = 2.0e-12 #mol.m-2.s-1
+1003 Ea = 30000 #J.mol-1
+1004 En = 15000 #J.mol-1
+1005 Eb = 15000 #J.mol-1
+1006 R =  8.314    #J.deg-1.mol-1
+1007 ACTI = ACT ("H+")
+1008 nA = 0.74
+1009 nb = -0.19 
+1010 Sig = 3
+		#rate equation
+2000 rplusa = Aa * ACTI^nA  * exp(-Ea/ (R * Tk)) * S
+2001 rplusn = An * exp(-En/ (R * Tk)) * S
+2002 rplusb = Ab * ACTI^nb  * exp(-Eb/ (R * Tk)) * S
+2003 rplus = rplusa + rplusn + rplusb
+3000 rate = rplus * (1 - (SR ("Daphnite-14A")^(1/Sig)))
+4000 moles = rate * time
+5000 save moles
+-end
+
+Daphnite-7A#Fe5Al(AlSi3O10)(OH)8; M 713.44 g/mol
+-start
+1 name$ = "Daphnite-7A"
+2 if (PARM(1) = 0) then  goto 3 else goto 5
+3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2)
+4 GOTO 100
+5 S = PARM(2)*TOT("water")
+##-----------------Dissolution and precipitation options---------------------##
+100  if (PARM(4) = 0) then  goto 1000 else goto 110 
+110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # 
+150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction
+200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction#
+##------------------Kinetic calculation---------------------##
+		# parameters
+1000 Aa = 1.5e-4 #mol.m-2.s-1
+1001 An = 4.7e-11 #mol.m-2.s-1
+1002 Ab = 2.0e-12 #mol.m-2.s-1
+1003 Ea = 30000 #J.mol-1
+1004 En = 15000 #J.mol-1
+1005 Eb = 15000 #J.mol-1
+1006 R =  8.314    #J.deg-1.mol-1
+1007 ACTI = ACT ("H+")
+1008 nA = 0.74
+1009 nb = -0.19 
+1010 Sig = 3
+		#rate equation
+2000 rplusa = Aa * ACTI^nA  * exp(-Ea/ (R * Tk)) * S
+2001 rplusn = An * exp(-En/ (R * Tk)) * S
+2002 rplusb = Ab * ACTI^nb  * exp(-Eb/ (R * Tk)) * S
+2003 rplus = rplusa + rplusn + rplusb
+3000 rate = rplus * (1 - (SR ("Daphnite-7A")^(1/Sig)))
+4000 moles = rate * time
+5000 save moles
+-end
+
+Diopside #CaMgSi2O6; M 216.55 g/mol
+-start
+1 name$ = "Diopside"
+2 if (PARM(1) = 0) then  goto 3 else goto 5
+3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2)
+4 GOTO 100
+5 S = PARM(2)*TOT("water")
+##-----------------Dissolution and precipitation options---------------------##
+100  if (PARM(4) = 0) then  goto 1000 else goto 110 
+110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # 
+150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction
+200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction#
+##------------------Kinetic calculation---------------------##
+		# parameters
+1000 Aa = 8.55e-5 #mol.m-2.s-1
+1001 An = 4.30e-4 #mol.m-2.s-1
+1003 Ea = 32654 #J.mol-1
+1004 En = 43866 #J.mol-1
+1006 R =  8.314 #J.deg-1.mol-1
+1007 ACTI = act("H+")
+1008 na = 0.25
+1009 Sig = 2
+		#rate equations
+2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(ACTI^na )* S
+2002 rplusn = An* (exp(-En/ (R * Tk)))* S
+2009 rplus = rplusa + rplusn
+3000 rate = rplus * (1 - (SR ("Diopside")^(1/Sig)))
+4000 moles = rate * time
+5000 save moles
+-end
+
+Enstatite#MgSiO3;M 100.387 g/mol
+-start
+1 name$ = "Enstatite"
+2 if (PARM(1) = 0) then  goto 3 else goto 5
+3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2)
+4 GOTO 100
+5 S = PARM(2)*TOT("water")
+##-----------------Dissolution and precipitation options---------------------##
+100  if (PARM(4) = 0) then  goto 1000 else goto 110 
+110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # 
+150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction
+200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction#
+##------------------Kinetic calculation---------------------##
+		# parameters
+1000 Aa = 0.574 #mol.m-2.s-1
+1001 An = 6252 #mol.m-2.s-1
+1003 Ea = 46080 #J.mol-1
+1004 En = 89538 #J.mol-1 
+1006 R =  8.314 #J.deg-1.mol-1
+1007 ACTI = act("H+")
+1008 na = 0.5
+1010 Sig = 1
+		#rate equations 
+2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(ACTI^na )* S
+2002 rplusn = An* (exp(-En/ (R * Tk)))* S
+2009 rplus = rplusa + rplusn
+3000 rate = rplus * (1 - (SR ("Enstatite")^(1/Sig)))
+4000 moles = rate * time
+5000 save moles
+-end
+
+Epidote#Ca2FeAl2Si3O12OH;M 483.215 g/mol
+-start
+1 name$ = "Epidote"
+2 if (PARM(1) = 0) then  goto 3 else goto 5
+3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2)
+4 GOTO 100
+5 S = PARM(2)*TOT("water")
+##-----------------Dissolution and precipitation options---------------------##
+100  if (PARM(4) = 0) then  goto 1000 else goto 110 
+110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # 
+150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction
+200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction#
+##------------------Kinetic calculation---------------------##
+		# parameters
+1000 Aa = 1.09 #mol.m-2.s-1 
+1001 An = 5.13e-5  #mol.m-2.s-1 
+1002 Ab = 1.40e-9 #mol.m-2.s-1 
+1003 Ea = 60000 #J.mol-1
+1004 En = 43200 #J.mol-1
+1005 Eb = 42300 #J.mol-1
+1006 R =  8.314 #J.deg-1.mol-1
+1007 ACTI = act("H+")
+1008 na = 0.30
+1009 nb = -0.4
+1010 Sig = 3
+		#rate equations 
+2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(ACTI^na )* S
+2002 rplusn = An* (exp(-En/ (R * Tk)))* S
+2003 rplusb = Ab* (exp(-Eb/ (R * Tk)))*(ACTI^nb )* S
+2009 rplus = rplusa + rplusn + rplusb
+3000 rate = rplus * (1 - (SR ("Epidote")^(1/Sig)))
+4000 moles = rate * time
+5000 save moles
+-end
+
+Epidote-ord#Ca2FeAl2Si3O12OH;M 483.215 g/mol
+-start
+1 name$ = "Epidote-ord"
+2 if (PARM(1) = 0) then  goto 3 else goto 5
+3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2)
+4 GOTO 100
+5 S = PARM(2)*TOT("water")
+##-----------------Dissolution and precipitation options---------------------##
+100  if (PARM(4) = 0) then  goto 1000 else goto 110 
+110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # 
+150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction
+200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction#
+##------------------Kinetic calculation---------------------##
+		# parameters
+1000 Aa = 1.14e1 #mol.m-2.s-1 
+1001 An = 5.13e-5  #mol.m-2.s-1 
+1002 Ab = 1.40e-9 #mol.m-2.s-1 
+1003 Ea = 60000 #J.mol-1
+1004 En = 43200 #J.mol-1
+1005 Eb = 42300 #J.mol-1
+1006 R =  8.314 #J.deg-1.mol-1
+1007 ACTI = act("H+")
+1008 na = 0.56
+1009 nb = -0.4
+1010 Sig = 3
+		#rate equations 
+2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(ACTI^na )* S
+2002 rplusn = An* (exp(-En/ (R * Tk)))* S
+2003 rplusb = Ab* (exp(-Eb/ (R * Tk)))*(ACTI^nb )* S
+2009 rplus = rplusa + rplusn + rplusb
+3000 rate = rplus * (1 - (SR ("Epidote-ord")^(1/Sig)))
+4000 moles = rate * time
+5000 save moles
+-end
+
+Fayalite   #Fe2SiO4;M 203.771 g/mol
+-start
+1 name$ = "Fayalite"
+2 if (PARM(1) = 0) then  goto 3 else goto 5
+3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2)
+4 GOTO 100
+5 S = PARM(2)*TOT("water")
+##-----------------Dissolution and precipitation options---------------------##
+100  if (PARM(4) = 0) then  goto 1000 else goto 110 
+110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # 
+150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction
+200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction#
+##------------------Kinetic calculation---------------------##
+		#Parameters
+1000 Aa =1.20e6# mol.m-2.s-1
+1001 Ab =1.91e3# mol.m-2.s-1
+1002 Ea =70400# J/mol
+1003 Eb =60900# J/mol
+1004 R = 8.314 #J.deg-1.mol-1
+1006 Sig = 1  
+1007 na =0.44
+1008 nb =0.22	
+2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na)* S
+2001 rplusb = Ab* (exp(-Eb/ (R * Tk)))*(act("H+")^nb)* S
+2002 rplus = rplusa + rplusb
+4000 rate = rplus * (1 - SR("Fayalite")^(1/Sig))
+5000 moles = rate * time
+6000 save moles
+-end
+
+Ferroactinolite #Ca2Fe5Si8O22(OH)2, M 970.053 g/mol, kinetic parameters from Tremolite
+-start
+1 name$ = "Ferroactinolite"
+2 if (PARM(1) = 0) then  goto 3 else goto 5
+3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2)
+4 GOTO 100
+5 S = PARM(2)*TOT("water")
+##-----------------Dissolution and precipitation options---------------------##
+100  if (PARM(4) = 0) then  goto 1000 else goto 110 
+110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # 
+150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction
+200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction#
+5 S = PARM(2)*TOT("water")
+##------------------Kinetic calculation---------------------##
+		# parameters
+1000 Aa = 3.0e-3   #mol.m-2.s-1
+1001 An = 2.0e-5 #mol.m-2.s-1
+1002 Ea = 50000 #J.mol-1
+1003 En = 48000 #J.mol-1
+1004 R = 8.314 #J.deg-1.mol-1
+1005 n = 0.22
+1006 Sig = 8
+		#rate equations
+2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^n )* S
+2001 rplusn = An* (exp(-En/ (R * Tk)))* S
+2010 rplus = rplusa + rplusn
+3000 rate = rplus * (1 - (SR("Ferroactinolite")^(1/Sig)))
+4000 moles = rate * time
+5000 save moles
+-end
+
+
+Forsterite   #Mg2SiO4, M 140.692 g/mol   
+-start
+1 name$ = "Forsterite"
+2 if (PARM(1) = 0) then  goto 3 else goto 5
+3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2)
+4 GOTO 100
+5 S = PARM(2)*TOT("water")
+##-----------------Dissolution and precipitation options---------------------##
+100  if (PARM(4) = 0) then  goto 1000 else goto 110 
+110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # 
+150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction
+200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction#
+##------------------Kinetic calculation---------------------##
+		#Parameters
+1000 Aa =14.8e4# mol.m-2.s-1
+1001 Ab =220# mol.m-2.s-1
+1002 Ea =70400# J/mol
+1003 Eb =60900# J/mol
+1004 R = 8.314 #J.deg-1.mol-1
+1006 Sig = 1   
+1007 na = 0.44
+1008 nb = 0.22
+		#Rate Equation
+2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na)* S
+2002 rplusb = Ab* (exp(-Eb/ (R * Tk)))* (act("H+")^nb) * S
+2009 rplus = rplusa + rplusb
+4000 rate = rplus * (1 - SR("Forsterite")^(1/Sig))
+5000 moles = rate * time
+6000 save moles
+-end
+
+Glass_Basalt#SiTi0.02Al0.36Fe0.19Mg0.28Ca0.26Na0.08K0.008O3.364 , M 122.566 g/mol
+-start
+2 if (PARM(1) = 0) then  goto 3 else goto 5
+3 if PARM(3) = 0 then S = PARM(2) * m * 122.566 else S = m0 * ((m/m0)^(2/3)) * 122.566 * PARM(2)
+4 GOTO 1000
+5 S = PARM(2)*TOT("water")
+##-----------------Dissolution and precipitation options---------------------##
+100  if (PARM(4) = 0) then  goto 1000 else goto 110 
+110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # 
+150 If (SR ("Glass_Basalt_leached_layer") < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction
+200 If (SR ("Glass_Basalt_leached_layer") > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction#
+##------------------Kinetic calculation---------------------##
+		# parameters
+1000 if (m0<=0) then go to 5000
+1001 Aa = 1.08e-4	#mol.m-2.s-1
+1003 Ea = 21500	#J.mol-1
+1006 R = 8.3144 #J.deg-1.mol-1
+1007 ACTI = (ACT ("H+")^3)/(ACT("Al+3"))
+1008 n = 1/3
+1009 Sig = 1
+		#rate equation
+2000 rplus = Aa * ACTI^n  * exp(-Ea/ (R * Tk)) * S
+3000 rate = rplus * (1 - (SR ("Glass_Basalt_leached_layer")^(1/Sig)))
+4000 moles = rate * time
+5000 save moles
+-end
+
+Glass_Rhyolite#SiAl0.23Na0.13Fe0.05K0.05Ca0.03Mg0.007Ti0.004O2.536; M 84.165 g/mol
+-start
+2 if (PARM(1) = 0) then  goto 3 else goto 5
+3 if PARM(3) = 0 then S = PARM(2) * m * 84.165 else S = m0 * ((m/m0)^(2/3)) * 84.165 * PARM(2)
+4 GOTO 1000
+5 S = PARM(2)*TOT("water")
+##-----------------Dissolution and precipitation options---------------------##
+100  if (PARM(4) = 0) then  goto 1000 else goto 110 
+110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # 
+150 If (SR("Glass_Rhyolite_leached_layer") < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction
+200 If (SR("Glass_Rhyolite_leached_layer") > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction#
+##------------------Kinetic calculation---------------------##
+        #Parameters
+1000 Aa = 1.6e-3	#mol.m-2.s-1
+1002 Ab = 7.0e-8 #mol.m-2.s-1
+1003 Ea = 36000  #J.mol-1
+1005 Eb = 52000	#J.mol-1
+1006 R =  8.314 #J.deg-1.mol-1
+1008 na = 0.48
+1010 nb = -0.6
+1011 Sig = 1
+		#rate equations
+2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na )* S
+2002 rplusb = Ab* (exp(-Eb/ (R * Tk)))* (act("H+")^nb) * S 
+2009 rplus = rplusa +  rplusb
+3000 rate = rplus * (1 - (SR("Glass_Rhyolite_leached_layer")^(1/Sig)))
+4000 moles = rate * time
+5000 save moles
+-end
+
+Glaucophane_ss#Na2Mg3Al2Si8O22(OH)2, M 783.531 g/mol
+-start
+2 if (PARM(1) = 0) then  goto 3 else goto 5
+3 if PARM(3) = 0 then S = PARM(2) * m * 783.531 else S = m0 * ((m/m0)^(2/3)) * 783.531 * PARM(2)
+4 GOTO 1000
+5 S = PARM(2)*TOT("water")
+10 SR_Glaucophane =((SR ("Anthophyllite")*1)*(SR ("Jadeite")*2))*(SR ("Enstatite")*(-4))
+##-----------------Dissolution and precipitation options---------------------##
+100  if (PARM(4) = 0) then  goto 1000 else goto 110 
+110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # 
+150 If (SR_Glaucophane < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction
+200 If (SR_Glaucophane > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction#
+##------------------Kinetic calculation---------------------##
+        #Parameters
+1000 Aa = 220 #mol.m-2.s-1
+1001 Ab = 1.0e-4 #mol.m-2.s-1
+1002 Ea = 50000 #J.mol-1
+1003 Eb = 48000 #J.mol-1
+1004 R =  8.314 #J.deg-1.mol-1
+1005 na = 0.7
+1006 nb = -0.12
+1007 Sig = 8
+		#rate equations
+2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na )* S
+2001 rplusb = Ab* (exp(-Eb/ (R * Tk)))*(act("H+")^nb )* S
+2009 rplus = rplusa + rplusb
+3000 rate = rplus * (1 - (SR_Glaucophane^(1/Sig)))
+4000 moles = rate * time
+5000 save moles
+-end
+
+Grossular#Ca3Al2(SiO4)3, M 453 g/mol
+-start
+1 name$ = "Grossular"
+2 if (PARM(1) = 0) then  goto 3 else goto 5
+3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2)
+4 GOTO 100
+5 S = PARM(2)*TOT("water")
+##-----------------Dissolution and precipitation options---------------------##
+100  if (PARM(4) = 0) then  goto 1000 else goto 110 
+110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # 
+150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction
+200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction#
+##------------------Kinetic calculation---------------------##
+		#Parameters
+1000 Aa = 2.0e5#mol/m2/s
+1001 An = 2.31e-4#mol/m2/s
+1002 Ab = 6.0e-8#mol/m2/s 
+1003 na = 1
+1004 nb = -0.4 
+1005 Ea = 60000
+1006 En = 43200 
+1007 Eb = 42300  
+1008 R =  8.314 #J.deg-1.mol-1
+1009 ACTI = act("H+")
+10010 Sig = 3
+		#rate equations
+2002 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(ACTI^na)* S
+2003 rplusb = Ab* (exp(-Eb/ (R * Tk)))*(ACTI^nb)* S
+2009 rplus = rplusa + rplusb
+3000 rate = rplus * (1 - (SR("Grossular")^(1/Sig)))
+4000 moles = rate * time
+5000 save moles
+-end
+
+Heulandite-Ca# CaAl2Si7O18:6H2O
+-start
+1 name$ = "Heulandite-Ca"
+2 if (PARM(1) = 0) then  goto 3 else goto 5
+3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2)
+4 GOTO 100
+5 S = PARM(2)*TOT("water")
+##-----------------Dissolution and precipitation options---------------------##
+100  if (PARM(4) = 0) then  goto 1000 else goto 110 
+110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # 
+150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction
+200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction#
+##------------------Kinetic calculation---------------------##
+        #Parameters
+1000 Aa = 2.48e-2 #mol.m-2.s-1
+1001 An = 1.39e-5	#mol.m-2.s-1 
+1002 Ab = 3.5e-6 #mol.m-2.s-1
+1003 Ea = 33700 #J.mol-1
+1004 En = 44200	#J.mol-1
+1005 Eb = 44200	#J.mol-1
+1006 R =  8.314 #J.deg-1.mol-1
+1008 na = 0.82
+1009 nb = -0.2
+1011 Sig = 7
+		#rate equations
+2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na )* S
+2001 rplusn = An* (exp(-En/ (R * Tk))) * S
+2002 rplusb = Ab* (exp(-Eb/ (R * Tk)))*(act("H+")^nb )* S
+2009 rplus = rplusa + rplusn +rplusb
+3000 rate = rplus * (1 - (SR("Heulandite-Ca")^(1/Sig)))
+4000 moles = rate * time
+5000 save moles
+-end
+
+Heulandite-Na# Na2Al2Si7O18:5H2O
+-start
+1 name$ = "Heulandite-Na"
+2 if (PARM(1) = 0) then  goto 3 else goto 5
+3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2)
+4 GOTO 100
+5 S = PARM(2)*TOT("water")
+##-----------------Dissolution and precipitation options---------------------##
+100  if (PARM(4) = 0) then  goto 1000 else goto 110 
+110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # 
+150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction
+200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction#
+##------------------Kinetic calculation---------------------##
+        #Parameters
+1000 Aa = 2.48e-2 #mol.m-2.s-1
+1001 An = 1.39e-5	#mol.m-2.s-1 
+1002 Ab = 3.5e-6 #mol.m-2.s-1
+1003 Ea = 33700 #J.mol-1
+1004 En = 44200	#J.mol-1
+1005 Eb = 44200	#J.mol-1
+1006 R =  8.314 #J.deg-1.mol-1
+1008 na = 0.82
+1009 nb = -0.2
+1011 Sig = 7
+		#rate equations
+2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na )* S
+2001 rplusn = An* (exp(-En/ (R * Tk))) * S
+2002 rplusb = Ab* (exp(-Eb/ (R * Tk)))*(act("H+")^nb )* S
+2009 rplus = rplusa + rplusn +rplusb
+3000 rate = rplus * (1 - (SR("Heulandite-Na")^(1/Sig)))
+4000 moles = rate * time
+5000 save moles
+-end
+
+Hornblende_ss#Ca2(Mg4Al)(Si7Al)O22(OH)2, M 813.927 g/mol
+-start
+2 if (PARM(1) = 0) then  goto 3 else goto 5
+3 if PARM(3) = 0 then S = PARM(2) * m * 813.927 else S = m0 * ((m/m0)^(2/3)) * 813.927 * PARM(2)
+4 GOTO 100
+5 S = PARM(2)*TOT("water")
+10 SR_Hornblende =((SR ("Tremolite")*1)*(SR ("Corundum")*1))*(SR ("Enstatite")*(-1))
+##-----------------Dissolution and precipitation options---------------------##
+100  if (PARM(4) = 0) then  goto 1000 else goto 110 
+110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # 
+150 If (SR_Hornblende < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction
+200 If (SR_Hornblende > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction#
+##------------------Kinetic calculation---------------------##
+        #Parameters
+1000 Aa = 5.0e-3 #mol.m-2.s-1
+1001 Ab = 2.1e-5 #mol.m-2.s-1
+1002 Ea = 50000 #J.mol-1
+1003 Eb = 48000 #J.mol-1
+1004 R =  8.314 #J.deg-1.mol-1
+1005 na = 0.17
+1006 nb = -0.12
+1007 Sig = 7
+		#rate equations
+2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na )* S
+2001 rplusb = Ab* (exp(-Eb/ (R * Tk)))*(act("H+")^nb )* S
+2009 rplus = rplusa + rplusb
+3000 rate = rplus * (1 - (SR_Hornblende^(1/Sig)))
+4000 moles = rate * time
+5000 save moles
+-end
+
+Illite# K0.6Mg0.25Al1.8Al0.5Si3.5O10(OH)2
+-start
+1 name$ = "Illite"
+2 if (PARM(1) = 0) then  goto 3 else goto 5
+3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2)
+4 GOTO 100
+5 S = PARM(2)*TOT("water")
+##-----------------Dissolution and precipitation options---------------------##
+100  if (PARM(4) = 0) then  goto 1000 else goto 110 
+110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # 
+150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction
+200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction#
+##------------------Kinetic calculation---------------------##
+        #Parameters
+1000 Aa = 7.3e-4 #mol.m-2.s-1
+1001 An = 3.348e-3	#mol.m-2.s-1 
+1002 Ab = 6.0e-8 #mol.m-2.s-1
+1003 Ea = 50000 #J.mol-1
+1004 En = 70000	#J.mol-1
+1005 Eb = 74000	#J.mol-1
+1006 R =  8.314 #J.deg-1.mol-1
+1008 na = 0.55
+1009 nb = -0.6
+1011 Sig = 3.5
+		#rate equations
+2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na )* S
+2001 rplusn = An* (exp(-En/ (R * Tk))) * S
+2002 rplusb = Ab* (exp(-Eb/ (R * Tk)))*(act("H+")^nb )* S
+2009 rplus = rplusa + rplusn +rplusb
+3000 rate = rplus * (1 - (SR("Illite")^(1/Sig)))
+4000 moles = rate * time
+5000 save moles
+-end
+
+Jadeite# NaAl(SiO3)2;M 203.9 g/mol
+-start
+1 name$ = "Jadeite"
+2 if (PARM(1) = 0) then  goto 3 else goto 5
+3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2)
+4 GOTO 100
+5 S = PARM(2)*TOT("water")
+##-----------------Dissolution and precipitation options---------------------##
+100  if (PARM(4) = 0) then  goto 1000 else goto 110 
+110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # 
+150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction
+200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction#
+##------------------Kinetic calculation---------------------##
+		# parameters
+1000 Aa = 25 #mol.m-2.s-1 
+1001 An = 2.70e5 #mol.m-2.s-1  
+1003 Ea = 46080 #J.mol-1
+1004 En = 89538 #J.mol-1
+1006 R = 8.314 #J.deg-1.mol-1
+1007 ACTI = act("H+")
+1008 na = 0.5
+1010 Sig = 2
+		#rate equations 
+2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(ACTI^na )* S
+2002 rplusn = An* (exp(-En/ (R * Tk)))* S
+2009 rplus = rplusa + rplusn
+3000 rate = rplus * (1 - (SR("Jadeite")^(1/Sig)))
+4000 moles = rate * time
+5000 save moles
+-end
+
+Kaolinite	# Al2Si2O5(OH)4; M 258.16 g/mol
+-start
+1 name$ = "Kaolinite"
+2 if (PARM(1) = 0) then  goto 3 else goto 5
+3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2)
+4 GOTO 100
+5 S = PARM(2)*TOT("water")
+##-----------------Dissolution and precipitation options---------------------##
+100  if (PARM(4) = 0) then  goto 1000 else goto 110 
+110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # 
+150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction
+200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction#
+##------------------Kinetic calculation---------------------##
+        #Parameters
+1000 Aa = 2.85	#mol.m-2.s-1
+1001 An = 4.15e-3	#mol.m-2.s-1 
+1002 Ab = 2.40e-11 #mol.m-2.s-1
+1003 Ea = 73000  #J.mol-1
+1004 En = 67000	#J.mol-1
+1005 Eb = 61000	#J.mol-1
+1006 R =  8.314 #J.deg-1.mol-1
+1008 na = 0.45
+1010 nb = -0.76
+1011 Sig = 2
+		#rate equations
+2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na )* S
+2001 rplusn = An* (exp(-En/ (R * Tk))) * S
+2002 rplusb = Ab* (exp(-Eb/ (R * Tk)))* (act("H+")^nb) * S 
+2009 rplus = rplusa + rplusn + rplusb
+3000 rate = rplus * (1 -SR("Kaolinite")^(1/Sig))
+4000 moles = rate * time
+5000 save moles
+-end
+
+K-Feldspar #KAlSi3O8; M 278.33 g/mol
+-start
+1 name$ = "K-Feldspar"
+2 if (PARM(1) = 0) then  goto 3 else goto 5
+3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2)
+4 GOTO 100
+5 S = PARM(2)*TOT("water")
+##-----------------Dissolution and precipitation options---------------------##
+100  if (PARM(4) = 0) then  goto 1000 else goto 110 
+110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # 
+150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction
+200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction#
+##------------------Kinetic calculation---------------------##
+		#Parameters
+1000 Aa = 0.05	# mol.m-2.s-1 
+1001 An = 1.08e-2	# mol.m-2.s-1
+1002 Ab = 1.2e-10	# mol.m-2.s-1
+1003 Ea = 51700   # J/mol
+1004 En = 60000   # J/mol
+1005 Eb = 62195   # J/mol 
+1006 R = 8.314 #J.deg-1.mol-1
+1007 ACTI = act("H+") #
+1008 Sig = 3
+1009 nA = 0.45
+1010 nb = -0.75
+		#Rate Equation
+3000 rplusa = Aa * ACTI^nA * exp (-Ea/ (R * Tk)) * S
+3001 rplusn = An * exp (-En/ (R * Tk)) * S
+3002 rplusb = Ab* (exp(-Eb/ (R * Tk)))* ACTI^(nC) * S
+3003 rplus = rplusa + rplusn + rplusb
+4000 rate = rplus * (1 - SR("K-Feldspar")^(1/Sig))
+5000 moles = rate * time
+6000 save moles
+-end
+
+Kyanite# Al2SiO5, M 162.9 g/mol
+-start
+1 name$ = "Kyanite"
+2 if (PARM(1) = 0) then  goto 3 else goto 5
+3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2)
+4 GOTO 100
+5 S = PARM(2)*TOT("water")
+##-----------------Dissolution and precipitation options---------------------##
+100  if (PARM(4) = 0) then  goto 1000 else goto 110 
+110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # 
+150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction
+200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction#
+##------------------Kinetic calculation---------------------##
+		#Parameters
+1000 Aa = 0.115#mol/m2/s
+1001 An = 1e-3#mol/m2/s
+1002 Ab = 1.5e-13#mol/m2/s 
+1003 na = 0.15
+1004 nb = -1
+1005 Ea = 58000
+1006 En = 60000
+1007 Eb = 50000
+1008 R =  8.314 #J.deg-1.mol-1
+1009 ACTI = act("H+")
+1001 Sig = 1
+		#rate equations
+2002 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(ACTI^na)* S
+2003 rplusn = An* (exp(-En/ (R * Tk)))* S
+2004 rplusb = Ab* (exp(-Eb/ (R * Tk)))*(ACTI^nb)* S
+2009 rplus = rplusa + rplusn + rplusb
+3000 rate = rplus * (1 - (SR("Kyanite")^(1/Sig)))
+4000 moles = rate * time
+5000 save moles
+-end
+
+Larnite   #Ca2SiO4;M 172.237 g/mol
+-start
+1 name$ = "Larnite"
+2 if (PARM(1) = 0) then  goto 3 else goto 5
+3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2)
+4 GOTO 100
+5 S = PARM(2)*TOT("water")
+##-----------------Dissolution and precipitation options---------------------##
+100  if (PARM(4) = 0) then  goto 1000 else goto 110 
+110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # 
+150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction
+200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction#
+##------------------Kinetic calculation---------------------##
+		#Parameters
+1000 Aa = 5.25e8# mol.m-2.s-1
+1001 Ab = 8.25e5# mol.m-2.s-1
+1002 Ea = 70400# J/mol
+1003 Eb = 60900# J/mol
+1004 R = 8.314 #J.deg-1.mol-1
+1006 Sig = 1  
+1007 na =0.44
+1008 nb =0.22	
+2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na)* S
+2001 rplusb = Ab* (exp(-Eb/ (R * Tk)))*(act("H+")^nb)* S
+2002 rplus = rplusa + rplusb
+4000 rate = rplus * (1 - SR ("Larnite")^(1/Sig))
+5000 moles = rate * time
+6000 save moles
+-end
+
+Labradorite_ss# Ca0.68Na0.32Al1.68Si2.32O8, M 245.84 g/mol
+-start
+2 if (PARM(1) = 0) then  goto 3 else goto 5
+3 if PARM(3) = 0 then S = PARM(2) * m * 245.84 else S = m0 * ((m/m0)^(2/3)) * 245.84 * PARM(2)
+4 GOTO 1000
+5 S = PARM(2)*TOT("water")
+10 SR_Labradorite=(SR ("Albite")*0.32)*(SR ("Anorthite")*0.68)
+##-----------------Dissolution and precipitation options---------------------##
+100  if (PARM(4) = 0) then  goto 1000 else goto 110 
+110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # 
+150 If (SR_Labradorite < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction
+200 If (SR_Labradorite > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction#
+##------------------Kinetic calculation---------------------##
+        #Parameters
+1000 Aa = 5886.557 #mol.m-2.s-1
+1001 An = 0.17	#mol.m-2.s-1 
+1002 Ab = 1.5e-5 #mol.m-2.s-1
+1003 Ea = 58000  #J.mol-1
+1004 En = 60000	#J.mol-1
+1005 Eb = 50000	#J.mol-1
+1006 R =  8.314 #J.deg-1.mol-1
+1008 na = 1.0
+1010 nb = -0.35
+1011 Sig = 2.32
+		#rate equations
+2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na )* S
+2001 rplusn = An* (exp(-En/ (R * Tk))) * S
+2002 rplusb = Ab* (exp(-Eb/ (R * Tk)))* (act("H+")^nb) * S 
+2009 rplus = rplusa + rplusn + rplusb
+2010 SR_Labradorite=(SR ("Albite")*0.32)*(SR ("Anorthite")*0.68)
+3000 rate = rplus * (1 - (SR_Labradorite^(1/Sig)))
+4000 moles = rate * time
+5000 save moles
+-end
+
+Labradorite_ss_an55# Ca0.55Na0.45Al1.68Si2.32O8, M 245.84 g/mol
+-start
+2 if (PARM(1) = 0) then  goto 3 else goto 5
+3 if PARM(3) = 0 then S = PARM(2) * m * 245.84 else S = m0 * ((m/m0)^(2/3)) * 245.84 * PARM(2)
+4 GOTO 1000
+5 S = PARM(2)*TOT("water")
+10 Labradorite_ss_an55=(SR ("Albite")*0.55)*(SR ("Anorthite")*0.55)
+##-----------------Dissolution and precipitation options---------------------##
+100  if (PARM(4) = 0) then  goto 1000 else goto 110 
+110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # 
+150 If (SR_Labradorite_an55 < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction
+200 If (SR_Labradorite_an55 > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction#
+##------------------Kinetic calculation---------------------##
+        #Parameters
+1000 Aa = 5886.557 #mol.m-2.s-1
+1001 An = 0.17	#mol.m-2.s-1 
+1002 Ab = 1.5e-5 #mol.m-2.s-1
+1003 Ea = 58000  #J.mol-1
+1004 En = 60000	#J.mol-1
+1005 Eb = 50000	#J.mol-1
+1006 R =  8.314 #J.deg-1.mol-1
+1008 na = 1.0
+1010 nb = -0.35
+1011 Sig = 2.32
+		#rate equations
+2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na )* S
+2001 rplusn = An* (exp(-En/ (R * Tk))) * S
+2002 rplusb = Ab* (exp(-Eb/ (R * Tk)))* (act("H+")^nb) * S 
+2009 rplus = rplusa + rplusn + rplusb
+3000 rate = rplus * (1 - (Labradorite_ss_an55^(1/Sig)))
+4000 moles = rate * time
+5000 save moles
+-end
+
+Laumontite# CaAl2Si4O12:4.5H2O
+-start
+1 name$ = "Laumontite"
+2 if (PARM(1) = 0) then  goto 3 else goto 5
+3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2)
+4 GOTO 100
+5 S = PARM(2)*TOT("water")
+##-----------------Dissolution and precipitation options---------------------##
+100  if (PARM(4) = 0) then  goto 1000 else goto 110 
+110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # 
+150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction
+200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction#
+##------------------Kinetic calculation---------------------##
+        #Parameters
+1000 Aa = 0.25 #mol.m-2.s-1
+1001 An = 1.39e-3	#mol.m-2.s-1 
+1002 Ab = 7.5e-6 #mol.m-2.s-1
+1003 Ea = 33700 #J.mol-1
+1004 En = 44200	#J.mol-1
+1005 Eb = 44200	#J.mol-1
+1006 R =  8.314 #J.deg-1.mol-1
+1008 na = 0.82
+1009 nb = -0.2
+1011 Sig = 4
+		#rate equations
+2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na )* S
+2001 rplusn = An* (exp(-En/ (R * Tk))) * S
+2002 rplusb = Ab* (exp(-Eb/ (R * Tk)))*(act("H+")^nb )* S
+2009 rplus = rplusa + rplusn +rplusb
+3000 rate = rplus * (1 - (SR("Laumontite")^(1/Sig)))
+4000 moles = rate * time
+5000 save moles
+-end
+
+Lizardite	#Mg3Si2O5(OH4); M 277 g/mol
+-start
+1 name$ = "Lizardite"
+2 if (PARM(1) = 0) then  goto 3 else goto 5
+3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2)
+4 GOTO 100
+5 S = PARM(2)*TOT("water")
+##-----------------Dissolution and precipitation options---------------------##
+100  if (PARM(4) = 0) then  goto 1000 else goto 110 
+110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # 
+150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction
+200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction#
+##------------------Kinetic calculation---------------------##
+        #Parameters
+1000 Aa = 2.8e-6	#mol.m-2.s-1
+1001 An = 2.0e-8	#mol.m-2.s-1 
+1003 Ea = 27000 #J.mol-1
+1004 En = 27000 	#J.mol-1
+1006 R = 8.314 #J.deg-1.mol-1
+1008 na = 0.25
+1011 Sig = 2
+		#rate equations
+2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na )* S
+2001 rplusn = An* (exp(-En/ (R * Tk))) * S
+2009 rplus = rplusa + rplusn 
+3000 rate = rplus * (1 - (SR("Lizardite")^(1/Sig)))
+4000 moles = rate * time
+5000 save moles
+-end
+
+Leonhardite# CaAl2Si4O12:3.5H2O
+-start
+1 name$ = "Leonhardite"
+2 if (PARM(1) = 0) then  goto 3 else goto 5
+3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2)
+4 GOTO 100
+5 S = PARM(2)*TOT("water")
+##-----------------Dissolution and precipitation options---------------------##
+100  if (PARM(4) = 0) then  goto 1000 else goto 110 
+110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # 
+150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction
+200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction#
+##------------------Kinetic calculation---------------------##
+        #Parameters
+1000 Aa = 0.25 #mol.m-2.s-1
+1001 An = 1.39e-3	#mol.m-2.s-1 
+1002 Ab = 7.5e-6 #mol.m-2.s-1
+1003 Ea = 33700 #J.mol-1
+1004 En = 44200	#J.mol-1
+1005 Eb = 44200	#J.mol-1
+1006 R =  8.314 #J.deg-1.mol-1
+1008 na = 0.82
+1009 nb = -0.2
+1011 Sig = 4
+		#rate equations
+2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na )* S
+2001 rplusn = An* (exp(-En/ (R * Tk))) * S
+2002 rplusb = Ab* (exp(-Eb/ (R * Tk)))*(act("H+")^nb )* S
+2009 rplus = rplusa + rplusn +rplusb
+3000 rate = rplus * (1 - (SR("Leonhardite")^(1/Sig)))
+4000 moles = rate * time
+5000 save moles
+-end
+
+Maximum_Microcline #KAlSi3O8; M 278.33 g/mol
+-start
+1 name$ = "Maximum_Microcline"
+2 if (PARM(1) = 0) then  goto 3 else goto 5
+3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2)
+4 GOTO 100
+5 S = PARM(2)*TOT("water")
+##-----------------Dissolution and precipitation options---------------------##
+100  if (PARM(4) = 0) then  goto 1000 else goto 110 
+110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # 
+150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction
+200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction#
+##------------------Kinetic calculation---------------------##
+		#Parameters
+1000 Aa = 0.05	# mol.m-2.s-1 
+1001 An = 1.08e-2	# mol.m-2.s-1
+1002 Ab = 1.2e-10	# mol.m-2.s-1
+1003 Ea = 51700   # J/mol
+1004 En = 60000   # J/mol
+1005 Eb = 62195   # J/mol 
+1006 R = 8.314 #J.deg-1.mol-1
+1007 ACTI = act("H+") #
+1008 Sig = 3
+1009 nA = 0.45
+1010 nb = -0.75
+		#Rate Equation
+3000 rplusa = Aa * ACTI^nA * exp (-Ea/ (R * Tk)) * S
+3001 rplusn = An * exp (-En/ (R * Tk)) * S
+3002 rplusb = Ab* (exp(-Eb/ (R * Tk)))* ACTI^(nC) * S
+3003 rplus = rplusa + rplusn + rplusb
+4000 rate = rplus * (1 - SR("Maximum_Microcline")^(1/Sig))
+5000 moles = rate * time
+6000 save moles
+-end
+
+Mesolite# Ca0.667Na0.666Al2Si3O10:2.667H2O
+-start
+1 name$ = "Mesolite"
+2 if (PARM(1) = 0) then  goto 3 else goto 5
+3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2)
+4 GOTO 100
+5 S = PARM(2)*TOT("water")
+##-----------------Dissolution and precipitation options---------------------##
+100  if (PARM(4) = 0) then  goto 1000 else goto 110 
+110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # 
+150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction
+200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction#
+##------------------Kinetic calculation---------------------##
+        #Parameters
+1000 Aa = 1.97 #mol.m-2.s-1
+1001 An = 1.11e-3	#mol.m-2.s-1 
+1002 Ab = 5.54e-4 #mol.m-2.s-1
+1003 Ea = 33700 #J.mol-1
+1004 En = 44200	#J.mol-1
+1005 Eb = 44200	#J.mol-1
+1006 R =  8.314 #J.deg-1.mol-1
+1008 na = 0.82
+1009 nb = -0.2
+1011 Sig = 3
+		#rate equations
+2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na )* S
+2001 rplusn = An* (exp(-En/ (R * Tk))) * S
+2002 rplusb = Ab* (exp(-Eb/ (R * Tk)))*(act("H+")^nb )* S
+2009 rplus = rplusa + rplusn +rplusb
+3000 rate = rplus * (1 - (SR("Mesolite")^(1/Sig)))
+4000 moles = rate * time
+5000 save moles
+-end
+
+Montmor-Ca# Ca.175Mg.35Al1.65Si4O10(OH)2
+-start
+1 name$ = "Montmor-Ca"
+2 if (PARM(1) = 0) then  goto 3 else goto 5
+3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$))  else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2)
+4 GOTO 100
+5 S = PARM(2)*TOT("water")
+##-----------------Dissolution and precipitation options---------------------##
+100  if (PARM(4) = 0) then  goto 1000 else goto 110 
+110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # 
+150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction
+200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction#
+##------------------Kinetic calculation---------------------##
+        #Parameters
+1000 Aa = 1.66e-3 #mol.m-2.s-1
+1001 An = 9.0e-10	#mol.m-2.s-1 
+1002 Ab = 1.5e-9 #mol.m-2.s-1
+1003 Ea = 50798 #J.mol-1
+1004 En = 30000	#J.mol-1
+1005 Eb = 48000	#J.mol-1
+1006 R =  8.314 #J.deg-1.mol-1
+1008 na = 0.55
+1010 nb = -0.3
+1011 Sig = 4
+		#rate equations
+2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na )* S
+2001 rplusn = An* (exp(-En/ (R * Tk))) * S
+2002 rplusb = Ab* (exp(-Eb/ (R * Tk)))* (act("H+")^nb) * S 
+2009 rplus = rplusa + rplusn + rplusb
+3000 rate = rplus * (1 - (SR("Montmor-Ca")^(1/Sig)))
+4000 moles = rate * time
+5000 save moles
+-end
+
+
+Montmor-Mg# Mg.525Al1.65Si4O10(OH)2; M 363.6 g/mol
+-start
+1 name$ = "Montmor-Mg"
+2 if (PARM(1) = 0) then  goto 3 else goto 5
+3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$))  else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2)
+4 GOTO 100
+5 S = PARM(2)*TOT("water")
+##-----------------Dissolution and precipitation options---------------------##
+100  if (PARM(4) = 0) then  goto 1000 else goto 110 
+110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # 
+150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction
+200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction#
+##------------------Kinetic calculation---------------------##
+        #Parameters
+1000 Aa = 1.66e-3 #mol.m-2.s-1
+1001 An = 9.0e-10	#mol.m-2.s-1 
+1002 Ab = 1.5e-9 #mol.m-2.s-1
+1003 Ea = 50798 #J.mol-1
+1004 En = 30000	#J.mol-1
+1005 Eb = 48000	#J.mol-1
+1006 R =  8.314 #J.deg-1.mol-1
+1008 na = 0.55
+1010 nb = -0.3
+1011 Sig = 4
+		#rate equations
+2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na )* S
+2001 rplusn = An* (exp(-En/ (R * Tk))) * S
+2002 rplusb = Ab* (exp(-Eb/ (R * Tk)))* (act("H+")^nb) * S 
+2009 rplus = rplusa + rplusn + rplusb
+3000 rate = rplus * (1 - (SR("Montmor-Mg")^(1/Sig)))
+4000 moles = rate * time
+5000 save moles
+-end
+
+Montmor-K#
+-start
+1 name$ = "Montmor-K"
+2 if (PARM(1) = 0) then  goto 3 else goto 5
+3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$))  else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2)
+4 GOTO 100
+5 S = PARM(2)*TOT("water")
+##-----------------Dissolution and precipitation options---------------------##
+100  if (PARM(4) = 0) then  goto 1000 else goto 110 
+110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # 
+150 if (SR (name$) < 1) Then GoTo 5000 else goto 1000# warning no dissolution reaction
+200 if (SR (name$) > 1) Then GoTo 5000 else goto 1000 # warning no precipitation reaction#
+##------------------Kinetic calculation---------------------##
+        #Parameters
+1000 Aa = 1.66e-3 #mol.m-2.s-1
+1001 An = 9.0e-10	#mol.m-2.s-1 
+1002 Ab = 1.5e-9 #mol.m-2.s-1
+1003 Ea = 50798 #J.mol-1
+1004 En = 30000	#J.mol-1
+1005 Eb = 48000	#J.mol-1
+1006 R =  8.314 #J.deg-1.mol-1
+1008 na = 0.55
+1010 nb = -0.3
+1011 Sig = 4
+		#rate equations
+2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na )* S
+2001 rplusn = An* (exp(-En/ (R * Tk))) * S
+2002 rplusb = Ab* (exp(-Eb/ (R * Tk)))* (act("H+")^nb) * S 
+2009 rplus = rplusa + rplusn + rplusb
+3000 rate = rplus * (1 - (SR("Montmor-K")^(1/Sig)))
+4000 moles = rate * time
+5000 save moles
+-end
+
+Mordenite-Ca# Ca0.5AlSi5O12:4H2O
+-start
+1 name$ = "Mordenite-Ca"
+2 if (PARM(1) = 0) then  goto 3 else goto 5
+3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2)
+4 GOTO 100
+5 S = PARM(2)*TOT("water")
+##----------------- Dissolution only or precipitation only option---------------------##
+100  if (PARM(4) = 0) then  goto 1000 else goto 110 
+110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # 
+150 if (SR (name$) < 1) Then GoTo 5000 else goto 1000 else goto 1000 # warning no dissolution reaction
+200 if (SR (name$) > 1) Then GoTo 5000 else goto 1000 else goto 1000# warning no precipitation reaction#
+##------------------Kinetic calculation---------------------##
+        #Parameters
+1000 Aa = 2.48e-2 #mol.m-2.s-1
+1001 An = 1.39e-5	#mol.m-2.s-1 
+1002 Ab = 3.5e-6 #mol.m-2.s-1
+1003 Ea = 33700 #J.mol-1
+1004 En = 44200	#J.mol-1
+1005 Eb = 44200	#J.mol-1
+1006 R =  8.314 #J.deg-1.mol-1
+1008 na = 0.82
+1009 nb = -0.2
+1011 Sig = 5
+		#rate equations
+2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na )* S
+2001 rplusn = An* (exp(-En/ (R * Tk))) * S
+2002 rplusb = Ab* (exp(-Eb/ (R * Tk)))*(act("H+")^nb )* S
+2009 rplus = rplusa + rplusn +rplusb
+3000 rate = rplus * (1 - (SR("Mordenite-Ca")^(1/Sig)))
+4000 moles = rate * time
+5000 save moles
+-end
+
+Mordenite-Na# NaAlSi5O12:3H2O
+-start
+1 name$ = "Mordenite-Na"
+2 if (PARM(1) = 0) then  goto 3 else goto 5
+3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2)
+4 GOTO 100
+5 S = PARM(2)*TOT("water")
+##----------------- Dissolution only or precipitation only option---------------------##
+100  if (PARM(4) = 0) then  goto 1000 else goto 110 
+110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # 
+150 if (SR (name$) < 1) Then GoTo 5000 else goto 1000# warning no dissolution reaction
+200 if (SR (name$) > 1) Then GoTo 5000 else goto 1000 # warning no precipitation reaction#
+##------------------Kinetic calculation---------------------##
+        #Parameters
+1000 Aa = 2.48e-2 #mol.m-2.s-1
+1001 An = 1.39e-5	#mol.m-2.s-1 
+1002 Ab = 3.5e-6 #mol.m-2.s-1
+1003 Ea = 33700 #J.mol-1
+1004 En = 44200	#J.mol-1
+1005 Eb = 44200	#J.mol-1
+1006 R =  8.314 #J.deg-1.mol-1
+1008 na = 0.82
+1009 nb = -0.2
+1011 Sig = 5
+		#rate equations
+2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na )* S
+2001 rplusn = An* (exp(-En/ (R * Tk))) * S
+2002 rplusb = Ab* (exp(-Eb/ (R * Tk)))*(act("H+")^nb )* S
+2009 rplus = rplusa + rplusn +rplusb
+3000 rate = rplus * (1 - (SR("Mordenite-Na")^(1/Sig)))
+4000 moles = rate * time
+5000 save moles
+-end
+
+Muscovite #KAl3Si3O10(OH)2, M 398.303 g/mol
+-start
+1 name$ = "Muscovite"
+2 if (PARM(1) = 0) then  goto 3 else goto 5
+3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2)
+4 GOTO 100
+5 S = PARM(2)*TOT("water")
+##----------------- Dissolution only or precipitation only option---------------------##
+100  if (PARM(4) = 0) then  goto 1000 else goto 110 
+110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # 
+150 if (SR (name$) < 1) Then GoTo 5000 else goto 1000# warning no dissolution reaction
+200 if (SR (name$) > 1) Then GoTo 5000 else goto 1000 # warning no precipitation reaction#
+##------------------Kinetic calculation---------------------##
+		# parameters
+1000 Aa = 0.000126#mol.m-2.s-1  
+1001 An = 0.00000631#mol.m-2.s-1
+1002 Ab = 0.0000316#mol.m-2.s-1 
+1004 Ea = 41311    #J.mol-1  
+1005 En = 39301    #J.mol-1 
+1006 Eb = 56950    #J.mol-1 
+1008 R =  8.314 #J.deg-1.mol-1
+1009 nA = 0.37
+1010 nb = -0.22
+2000 Sig = 3
+		#rate equations
+2005 rplusa = Aa* (exp(-Ea/ (R * Tk)))*((act("H+"))^nA )* S
+2006 rplusn = An* (exp(-En/ (R * Tk)))* S
+2007 rplusb = Ab* (exp(-Eb/ (R * Tk)))*((act("H+"))^nb)* S
+2009 rplus = rplusa + rplusn + rplusb
+3000 rate = rplus * (1 - (SR("Muscovite")^(1/Sig)))
+4000 moles = rate * time
+5000 save moles
+-end
+
+Natrolite# Na2Al2Si3O10:2H2O
+-start
+1 name$ = "Natrolite"
+2 if (PARM(1) = 0) then  goto 3 else goto 5
+3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2)
+4 GOTO 100
+5 S = PARM(2)*TOT("water")
+##----------------- Dissolution only or precipitation only option---------------------##
+100  if (PARM(4) = 0) then  goto 1000 else goto 110 
+110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # 
+150 if (SR (name$) < 1) Then GoTo 5000 else goto 1000# warning no dissolution reaction
+200 if (SR (name$) > 1) Then GoTo 5000 else goto 1000 # warning no precipitation reaction#
+##------------------Kinetic calculation---------------------##
+        #Parameters
+1000 Aa = 1.97 #mol.m-2.s-1
+1001 An = 1.11e-3	#mol.m-2.s-1 
+1002 Ab = 5.54e-4 #mol.m-2.s-1
+1003 Ea = 33700 #J.mol-1
+1004 En = 44200	#J.mol-1
+1005 Eb = 44200	#J.mol-1
+1006 R = 8.314 #J.deg-1.mol-1
+1008 na = 0.82
+1009 nb = -0.2
+1011 Sig = 3
+		#rate equations
+2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na )* S
+2001 rplusn = An* (exp(-En/ (R * Tk))) * S
+2002 rplusb = Ab* (exp(-Eb/ (R * Tk)))*(act("H+")^nb )* S
+2009 rplus = rplusa + rplusn +rplusb
+3000 rate = rplus * (1 - (SR("Natrolite")^(1/Sig)))
+4000 moles = rate * time
+5000 save moles
+-end
+
+Nepheline #NaAlSiO4
+-start
+1 name$ = "Nepheline"
+2 if (PARM(1) = 0) then  goto 3 else goto 5
+3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2)
+4 GOTO 100
+5 S = PARM(2)*TOT("water")
+##-----------------Dissolution and precipitation options---------------------##
+100  if (PARM(4) = 0) then  goto 1000 else goto 110 
+110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # 
+150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction
+200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction#
+##------------------Kinetic calculation---------------------##
+        #Parameters
+1000 Aa = 5e7 #mol.m-2.s-1
+1001 An = 0.1	#mol.m-2.s-1 
+1002 Ab = 7.5e-5 #mol.m-2.s-1
+1003 Ea = 63000 #J.mol-1
+1004 En = 58500	#J.mol-1
+1005 Eb = 58000	#J.mol-1
+1006 R =  8.314 #J.deg-1.mol-1
+1008 na = 1.0
+1009 nb = -0.4
+1011 Sig = 1
+		#rate equations
+2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na )* S
+2001 rplusn = An* (exp(-En/ (R * Tk))) * S
+2002 rplusb = Ab* (exp(-Eb/ (R * Tk)))*(act("H+")^nb )* S
+2009 rplus = rplusa + rplusn +rplusb
+3000 rate = rplus * (1 - (SR("Nepheline")^(1/Sig)))
+4000 moles = rate * time
+5000 save moles
+-end
+
+Nontronite-Ca# Ca.175Fe2Al.35Si3.65H2O12; M 424.7 g/mol # listed as SMECTITE in DB part 2
+-start
+1 name$ = "Nontronite-Ca"
+2 if (PARM(1) = 0) then  goto 3 else goto 5
+3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$))  else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2)
+4 GOTO 100
+5 S = PARM(2)*TOT("water")
+##----------------- Dissolution only or precipitation only option---------------------##
+100  if (PARM(4) = 0) then  goto 1000 else goto 110 
+110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # 
+150 if (SR (name$) < 1) Then GoTo 5000 else goto 1000# warning no dissolution reaction
+200 if (SR (name$) > 1) Then GoTo 5000 else goto 1000 # warning no precipitation reaction#
+##------------------Kinetic calculation---------------------##
+        #Parameters
+1000 Aa = 1.66e-3 #mol.m-2.s-1
+1001 An = 9.0e-10	#mol.m-2.s-1 
+1002 Ab = 1.5e-9 #mol.m-2.s-1
+1003 Ea = 50798 #J.mol-1
+1004 En = 30000	#J.mol-1
+1005 Eb = 48000	#J.mol-1
+1006 R =  8.314 #J.deg-1.mol-1
+1008 na = 0.55
+1010 nb = -0.3
+1011 Sig = 3.65
+		#rate equations
+2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na )* S
+2001 rplusn = An* (exp(-En/ (R * Tk))) * S
+2002 rplusb = Ab* (exp(-Eb/ (R * Tk)))* (act("H+")^nb) * S 
+2009 rplus = rplusa + rplusn + rplusb
+3000 rate = rplus * (1 - (SR("Nontronite-Ca")^(1/Sig)))
+4000 moles = rate * time
+5000 save moles
+-end
+
+Nontronite-K# K.35Fe2Al.35Si3.65H2O12; M 431.3 g/mol # listed as SMECTITE in DB part 2
+-start
+1 name$ = "Nontronite-K"
+2 if (PARM(1) = 0) then  goto 3 else goto 5
+3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$))  else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2)
+4 GOTO 100
+5 S = PARM(2)*TOT("water")
+##----------------- Dissolution only or precipitation only option---------------------##
+100  if (PARM(4) = 0) then  goto 1000 else goto 110 
+110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # 
+150 if (SR (name$) < 1) Then GoTo 5000 else goto 1000# warning no dissolution reaction
+200 if (SR (name$) > 1) Then GoTo 5000 else goto 1000 # warning no precipitation reaction#
+##------------------Kinetic calculation---------------------##
+        #Parameters
+1000 Aa = 1.66e-3 #mol.m-2.s-1
+1001 An = 9.0e-10	#mol.m-2.s-1 
+1002 Ab = 1.5e-9 #mol.m-2.s-1
+1003 Ea = 50798 #J.mol-1
+1004 En = 30000	#J.mol-1
+1005 Eb = 48000	#J.mol-1
+1006 R =  8.314 #J.deg-1.mol-1
+1008 na = 0.55
+1010 nb = -0.3
+1011 Sig = 3.65
+		#rate equations
+2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na )* S
+2001 rplusn = An* (exp(-En/ (R * Tk))) * S
+2002 rplusb = Ab* (exp(-Eb/ (R * Tk)))* (act("H+")^nb) * S 
+2009 rplus = rplusa + rplusn + rplusb
+3000 rate = rplus * (1 - (SR("Nontronite-K")^(1/Sig)))
+4000 moles = rate * time
+5000 save moles
+-end
+
+Nontronite-Mg# Mg.175Fe2Al.35Si3.65H2O12; M 421.9 g/mol # listed as SMECTITE in DB part 2
+-start
+1 name$ = "Nontronite-Mg"
+2 if (PARM(1) = 0) then  goto 3 else goto 5
+3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$))  else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2)
+4 GOTO 100
+5 S = PARM(2)*TOT("water")
+##----------------- Dissolution only or precipitation only option---------------------##
+100  if (PARM(4) = 0) then  goto 1000 else goto 110 
+110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # 
+150 if (SR (name$) < 1) Then GoTo 5000 else goto 1000# warning no dissolution reaction
+200 if (SR (name$) > 1) Then GoTo 5000 else goto 1000 # warning no precipitation reaction#
+##------------------Kinetic calculation---------------------##
+        #Parameters
+1000 Aa = 1.66e-3 #mol.m-2.s-1
+1001 An = 9.0e-10	#mol.m-2.s-1 
+1002 Ab = 1.5e-9 #mol.m-2.s-1
+1003 Ea = 50798 #J.mol-1
+1004 En = 30000	#J.mol-1
+1005 Eb = 48000	#J.mol-1
+1006 R =  8.314 #J.deg-1.mol-1
+1008 na = 0.55
+1010 nb = -0.3
+1011 Sig = 3.65
+		#rate equations
+2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na )* S
+2001 rplusn = An* (exp(-En/ (R * Tk))) * S
+2002 rplusb = Ab* (exp(-Eb/ (R * Tk)))* (act("H+")^nb) * S 
+2009 rplus = rplusa + rplusn + rplusb
+3000 rate = rplus * (1 - (SR("Nontronite-Mg")^(1/Sig)))
+4000 moles = rate * time
+5000 save moles
+-end
+
+Nontronite-Na# Na.35Fe2Al.35Si3.65H2O12; M 425.7 g/mol # listed as SMECTITE in DB part 2
+-start
+1 name$ = "Nontronite-Na"
+2 if (PARM(1) = 0) then  goto 3 else goto 5
+3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$))  else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2)
+4 GOTO 100
+5 S = PARM(2)*TOT("water")
+##----------------- Dissolution only or precipitation only option---------------------##
+100  if (PARM(4) = 0) then  goto 1000 else goto 110 
+110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # 
+150 if (SR (name$) < 1) Then GoTo 5000 else goto 1000# warning no dissolution reaction
+200 if (SR (name$) > 1) Then GoTo 5000 else goto 1000 # warning no precipitation reaction#
+##------------------Kinetic calculation---------------------##
+        #Parameters
+1000 Aa = 1.66e-3 #mol.m-2.s-1
+1001 An = 9.0e-10	#mol.m-2.s-1 
+1002 Ab = 1.5e-9 #mol.m-2.s-1
+1003 Ea = 50798 #J.mol-1
+1004 En = 30000	#J.mol-1
+1005 Eb = 48000	#J.mol-1
+1006 R =  8.314 #J.deg-1.mol-1
+1008 na = 0.55
+1010 nb = -0.3
+1011 Sig = 3.65
+		#rate equations
+2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na )* S
+2001 rplusn = An* (exp(-En/ (R * Tk))) * S
+2002 rplusb = Ab* (exp(-Eb/ (R * Tk)))* (act("H+")^nb) * S 
+2009 rplus = rplusa + rplusn + rplusb
+3000 rate = rplus * (1 - (SR("Nontronite-Na")^(1/Sig)))
+4000 moles = rate * time
+5000 save moles
+-end
+
+Oligoclase_ss#Ca0.186Na0.814Al1.186Si2.814O8, M 265.2 g/mol
+-start
+2 if (PARM(1) = 0) then  goto 3 else goto 5
+3 if PARM(3) = 0 then S = PARM(2) * m * 265.2 else S = m0 * ((m/m0)^(2/3)) * 265.2 * PARM(2)
+4 GOTO 1000
+5 S = PARM(2)*TOT("water")
+10 SR_Oligoclase=(SR ("Albite")*0.814)*(SR ("Anorthite")*0.186)
+##-----------------Dissolution and precipitation options---------------------##
+100  if (PARM(4) = 0) then  goto 1000 else goto 110 
+110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # 
+150 If (SR_Oligoclase < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction
+200 If (SR_Oligoclase > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction#
+##------------------Kinetic calculation---------------------##
+        #Parameters
+1000 Aa = 6.8	#mol.m-2.s-1
+1001 An = 0.2	#mol.m-2.s-1 
+1002 Ab = 1.5e-5 #mol.m-2.s-1
+1003 Ea = 58000  #J.mol-1
+1004 En = 60000	#J.mol-1
+1005 Eb = 50000	#J.mol-1
+1006 R = 8.314 #J.deg-1.mol-1
+1008 na = 0.38
+1010 nb = -0.35
+1011 Sig = 2.814
+		#rate equations
+2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na )* S
+2001 rplusn = An* (exp(-En/ (R * Tk))) * S
+2002 rplusb = Ab* (exp(-Eb/ (R * Tk)))* (act("H+")^nb) * S 
+2009 rplus = rplusa + rplusn + rplusb
+3000 rate = rplus * (1 - (SR_Oligoclase^(1/Sig)))
+4000 moles = rate * time
+5000 save moles
+-end
+
+Olivine_ss#Mg1.8Fe0.2SiO4;M   147.31 g/mol   
+-start
+   2 if (PARM(1) = 0) then  goto 3 else goto 5
+   3 if PARM(3) = 0 then S = PARM(2) * m * 147.31 else S = m0 * ((m/m0)^(2/3)) * 113.4 * PARM(2)
+   4 GOTO 1000
+   5 S = PARM(2)*TOT("water")
+10 SR_Olivine=(SR ("Forsterite")*0.9)*(SR ("Fayalite")*0.1)
+##-----------------Dissolution and precipitation options---------------------##
+100  if (PARM(4) = 0) then  goto 1000 else goto 110 
+110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # 
+150 If (SR_Olivine < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction
+200 If (SR_Olivine > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction#
+##------------------Kinetic calculation---------------------##
+        #Parameters
+1000 Aa  =14.8e4# mol.m-2.s-1 # Forsterite rate!
+1001 Ab  =220# mol.m-2.s-1  # Forsterite rate!
+1002 Ea  =70400# J/mol
+1003 Eb  =60900# J/mol
+1004 R =  8.314 #J.deg-1.mol-1
+1006 Sig = 1   
+1007 na = 0.44
+1008 nb = 0.22
+#Rate Equation
+2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na)* S
+2002 rplusb = Ab* (exp(-Eb/ (R * Tk)))* (act("H+")^nb) * S
+2009 rplus = rplusa + rplusb
+3000 rate = rplus * (1 - (SR_Olivine^(1/Sig)))
+4000 moles = rate * time
+5000 save moles
+-end
+
+Paragonite # NaAl3Si3O10(OH)2
+-start
+1 name$ = "Paragonite"
+2 if (PARM(1) = 0) then  goto 3 else goto 5
+3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2)
+4 GOTO 100
+5 S = PARM(2)*TOT("water")
+##-----------------Dissolution and precipitation options---------------------##
+100  if (PARM(4) = 0) then  goto 1000 else goto 110 
+110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # 
+150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction
+200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction#
+##------------------Kinetic calculation---------------------##
+        #Parameters
+1000 Aa = 7.3e-4 #mol.m-2.s-1
+1001 An = 3.48e-3	#mol.m-2.s-1 
+1002 Ab = 6.0e-8 #mol.m-2.s-1
+1003 Ea = 50000 #J.mol-1
+1004 En = 70000	#J.mol-1
+1005 Eb = 74000	#J.mol-1
+1006 R =  8.314 #J.deg-1.mol-1
+1008 na = 0.55
+1009 nb = -0.6
+1011 Sig = 3
+		#rate equations
+2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na )* S
+2001 rplusn = An* (exp(-En/ (R * Tk))) * S
+2002 rplusb = Ab* (exp(-Eb/ (R * Tk)))*(act("H+")^nb )* S
+2009 rplus = rplusa + rplusn +rplusb
+3000 rate = rplus * (1 - (SR("Paragonite")^(1/Sig)))
+4000 moles = rate * time
+5000 save moles
+-end
+
+Pargasite #NaCa2Al3Mg4Si6O22(OH)2, M 835.814 g/mol, kinetic parameters from glaucophane in DB P1
+-start
+1 name$ = "Pargasite"
+2 if (PARM(1) = 0) then  goto 3 else goto 5
+3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2)
+4 GOTO 100
+5 S = PARM(2)*TOT("water")
+##----------------- Dissolution only or precipitation only option---------------------##
+100  if (PARM(4) = 0) then  goto 1000 else goto 110 
+110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # 
+150 if (SR (name$) < 1) Then GoTo 5000 else goto 1000# warning no dissolution reaction
+200 if (SR (name$) > 1) Then GoTo 5000 else goto 1000 # warning no precipitation reaction#
+##------------------Kinetic calculation---------------------##
+		# parameters
+1000 Aa = 3.327e8 #mol.m-2.s-1
+1001 Ab = 5000 #mol.m-2.s-1
+1002 Ea = 85000 #J.mol-1
+1003 Eb = 94400 #J.mol-1
+1004 R =  8.314 #J.deg-1.mol-1
+1005 na = 0.7
+1006 nb = -0.12
+1007 Sig = 6
+		#rate equations
+2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na )* S
+2001 rplusb = Ab* (exp(-Eb/ (R * Tk)))*(act("H+")^nb )* S
+2010 rplus = rplusa + rplusb
+3000 rate = rplus * (1 - (SR("Pargasite")^(1/Sig)))
+4000 moles = rate * time
+5000 save moles
+-end
+
+Phlogopite	#KAlMg3Si3O10(OH)2; M 417.25
+-start
+1 name$ = "Phlogopite"
+2 if (PARM(1) = 0) then  goto 3 else goto 5
+3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2)
+4 GOTO 100
+5 S = PARM(2)*TOT("water")
+##----------------- Dissolution only or precipitation only option---------------------##
+100  if (PARM(4) = 0) then  goto 1000 else goto 110 
+110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # 
+150 if (SR (name$) < 1) Then GoTo 5000 else goto 1000# warning no dissolution reaction
+200 if (SR (name$) > 1) Then GoTo 5000 else goto 1000 # warning no precipitation reaction#
+##------------------Kinetic calculation---------------------##
+		# parameters
+1000 Aa = 5.90e-7 #mol.m-2.s-1
+1001 An = 5e-9 #mol.m-2.s-1
+1002 Ab = 4e-10 #mol.m-2.s-1
+1003 Ea = 18200    #J.mol-1
+1004 En = 22000    #J.mol-1
+1005 Eb = 25500    #J.mol-1
+1006 R =  8.314    #J.deg-1.mol-1
+1007 ACTI = ACT ("H+")
+1008 na = 0.5
+1009 nb = -0.16
+1010 Sig = 3
+		#rate equation
+2000 rplusa = Aa * ACTI^na  * exp(-Ea/ (R * Tk)) * S
+2001 rplusn = An * exp(-En/ (R * Tk)) * S
+2002 rplusb = Ab * ACTI^nb  * exp(-Eb/ (R * Tk)) * S
+2003 rplus = rplusa + rplusn + rplusb
+3000 rate = rplus * (1 - (SR ("Phlogopite")^(1/Sig)))
+4000 moles = rate * time
+5000 save moles
+-end
+
+Prehnite#Ca2Al2Si3O10(OH)2 ;M 415.1 g/mol
+-start
+1 name$ = "Prehnite"
+2 if (PARM(1) = 0) then  goto 3 else goto 5
+3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2)
+4 GOTO 100
+5 S = PARM(2)*TOT("water")
+##----------------- Dissolution only or precipitation only option---------------------##
+100  if (PARM(4) = 0) then  goto 1000 else goto 110 
+110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # 
+150 if (SR (name$) < 1) Then GoTo 5000 else goto 1000# warning no dissolution reaction
+200 if (SR (name$) > 1) Then GoTo 5000 else goto 1000 # warning no precipitation reaction#
+##------------------Kinetic calculation---------------------##
+		# parameters
+1000 Aa = 1.30e3 #mol.m-2.s-1 
+1001 An = 1.0 #mol.m-2.s-1
+1002 Ab = 1.53e1 #mol.m-2.s-1  
+1003 Ea = 77000 #J.mol-1
+1004 En = 80000 #J.mol-1
+1005 Eb = 80000 #J.mol-1
+1006 R =  8.314 #J.deg-1.mol-1
+1007 ACTI = act("H+")
+1008 na = 0.35
+1009 nb = -0.075
+1010 Sig = 3
+		#rate equations 
+2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(ACTI^na )* S
+2002 rplusn = An* (exp(-En/ (R * Tk)))* S
+2003 rplusb = Ab* (exp(-Eb/ (R * Tk)))*(ACTI^nb )* S
+2009 rplus = rplusa + rplusn + rplusb
+3000 rate = rplus * (1 - (SR("Prehnite")^(1/Sig)))
+4000 moles = rate * time
+5000 save moles
+-end
+
+Pyrophyllite#Al2Si4O10(OH)2, M 363.908 g/mol
+-start
+1 name$ = "Pyrophyllite"
+2 if (PARM(1) = 0) then  goto 3 else goto 5
+3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$))  else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2)
+4 GOTO 100
+5 S = PARM(2)*TOT("water")
+##----------------- Dissolution only or precipitation only option---------------------##
+100  if (PARM(4) = 0) then  goto 1000 else goto 110 
+110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # 
+150 if (SR (name$) < 1) Then GoTo 5000 else goto 1000# warning no dissolution reaction
+200 if (SR (name$) > 1) Then GoTo 5000 else goto 1000 # warning no precipitation reaction#
+##------------------Kinetic calculation---------------------##
+        #Parameters
+1000 Aa = 1.60e4 #mol.m-2.s-1
+1001 An = 1.5e-1	#mol.m-2.s-1 
+1002 Ab = 2.0e-8 #mol.m-2.s-1
+1003 Ea = 73000 #J.mol-1
+1004 En = 67000	#J.mol-1
+1005 Eb = 61000	#J.mol-1
+1006 R =  8.314 #J.deg-1.mol-1
+1008 na = 0.7
+1010 nb = -0.7
+1011 Sig = 4
+		#rate equations
+2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na )* S
+2001 rplusn = An* (exp(-En/ (R * Tk))) * S
+2002 rplusb = Ab* (exp(-Eb/ (R * Tk)))* (act("H+")^nb) * S 
+2009 rplus = rplusa + rplusn + rplusb
+3000 rate = rplus * (1 - (SR("Pyrophyllite")^(1/Sig)))
+4000 moles = rate * time
+5000 save moles
+-end
+
+Quartz#SiO2; M 60.08 g/mol
+-start
+1 name$ = "Quartz"
+2 if (PARM(1) = 0) then  goto 3 else goto 5
+3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2)
+4 GOTO 100
+5 S = PARM(2)*TOT("water")
+##----------------- Dissolution only or precipitation only option---------------------##
+100  if (PARM(4) = 0) then  goto 1000 else goto 110 
+110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # 
+150 if (SR (name$) < 1) Then GoTo 5000 else goto 1000# warning no dissolution reaction
+200 if (SR (name$) > 1) Then GoTo 5000 else goto 1000 # warning no precipitation reaction
+##------------------Kinetic calculation---------------------##
+		#Parameters
+1000 Aa = 4.03e-4#mol/m2/s
+1001 Ab = 0.105#mol/m2/s 
+1002 na = 0.309
+1003 nb = -0.41 
+1004 Ea = 45600 
+1005 Eb = 80000  
+1006 R =  8.314 #J.deg-1.mol-1
+1007 ACTI = act("H+")
+1009 Sig = 1
+		#rate equations
+2002 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(ACTI^na)* S
+2003 rplusb = Ab* (exp(-Eb/ (R * Tk)))*(ACTI^nb)* S
+2009 rplus = rplusa + rplusb
+3000 rate = rplus * (1 - (SR("Quartz")^(1/Sig)))
+4000 moles = rate * time
+5000 save moles
+-end
+
+Riebeckite_ss#Na2Fe5Si8O22(OH)2, M 935.877 g/mol, kinetic parameters from tremolite
+-start
+2 if (PARM(1) = 0) then  goto 3 else goto 5
+3 if PARM(3) = 0 then S = PARM(2) * m * 935.877 else S = m0 * ((m/m0)^(2/3)) * 935.877 * PARM(2)
+4 GOTO 1000
+5 S = PARM(2)*TOT("water")
+10 SR_Riebeckite =((SR ("Wollastonite")*1)*(SR ("Jadeite")*2))*(SR ("Sillimanite")*(-2))
+##-----------------Dissolution and precipitation options---------------------##
+100  if (PARM(4) = 0) then  goto 1000 else goto 110 
+110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # 
+150 If (SR_Riebeckite < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction
+200 If (SR_Riebeckite > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction#
+##------------------Kinetic calculation---------------------##
+        #Parameters
+1000 Aa = 3.0e-3   #mol.m-2.s-1
+1001 An = 2.0e-5 #mol.m-2.s-1
+1002 Ea = 50000  #J.mol-1
+1003 En = 48000  #J.mol-1
+1004 R =  8.314 #J.deg-1.mol-1
+1005 n = 0.22
+1006 Sig = 8
+		#rate equations
+2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^n )* S
+2001 rplusn = An* (exp(-En/ (R * Tk)))* S
+2010 rplus = rplusa + rplusn
+3000 rate = rplus * (1 - (SR_Riebeckite^(1/Sig)))
+4000 moles = rate * time
+5000 save moles
+-end
+
+Sanidine_high #KAlSi3O8; M 278.33 g/mol, kinetic parameters from K-feldspar in DB P1
+-start
+1 name$ = "Sanidine_high"
+2 if (PARM(1) = 0) then  goto 3 else goto 5
+3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2)
+4 GOTO 100
+5 S = PARM(2)*TOT("water")
+##-----------------Dissolution and precipitation options---------------------##
+100  if (PARM(4) = 0) then  goto 1000 else goto 110 
+110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # 
+150 if (SR (name$) < 1) Then GoTo 5000 else goto 1000# warning no dissolution reaction
+200 if (SR (name$) > 1) Then GoTo 5000 else goto 1000 # warning no precipitation reaction#
+##------------------Kinetic calculation---------------------##
+		#Parameters
+1000 Aa = 0.05	# mol.m-2.s-1 
+1001 An = 1.08e-2	# mol.m-2.s-1
+1002 Ab = 1.2e-10	# mol.m-2.s-1
+1003 Ea = 51700   # J/mol
+1004 En = 60000   # J/mol
+1005 Eb = 62195   # J/mol 
+1006 R = 8.314 #J.deg-1.mol-1
+1007 ACTI = act("H+") #
+1008 Sig = 3
+1009 nA = 0.45
+1010 nb = -0.75
+		#Rate Equation
+3000 rplusa = Aa * ACTI^nA * exp (-Ea/ (R * Tk)) * S
+3001 rplusn = An * exp (-En/ (R * Tk)) * S
+3002 rplusb = Ab* (exp(-Eb/ (R * Tk)))* ACTI^(nC) * S
+3003 rplus = rplusa + rplusn + rplusb
+4000 rate = rplus * (1 - SR("Sanidine_high")^(1/Sig))
+5000 moles = rate * time
+6000 save moles
+-end
+
+Saponite-Fe-Ca#Ca.175Fe3Al.35Si3.65O10(OH)2; M 480.5 g/mol
+-start
+1 name$ = "Saponite-Fe-Ca"
+2 if (PARM(1) = 0) then  goto 3 else goto 5
+3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$))  else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2)
+4 GOTO 100
+5 S = PARM(2)*TOT("water")
+##-----------------Dissolution and precipitation options---------------------##
+100  if (PARM(4) = 0) then  goto 1000 else goto 110 
+110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # 
+150 if (SR (name$) < 1) Then GoTo 5000 else goto 1000# warning no dissolution reaction
+200 if (SR (name$) > 1) Then GoTo 5000 else goto 1000 # warning no precipitation reaction#
+##------------------Kinetic calculation---------------------##
+        #Parameters
+1000 Aa = 1.66e-3 #mol.m-2.s-1
+1001 An = 9.0e-10	#mol.m-2.s-1 
+1002 Ab = 1.5e-9 #mol.m-2.s-1
+1003 Ea = 50798 #J.mol-1
+1004 En = 30000	#J.mol-1
+1005 Eb = 48000	#J.mol-1
+1006 R =  8.314 #J.deg-1.mol-1
+1008 na = 0.55
+1010 nb = -0.3
+1011 Sig = 3.65
+		#rate equations
+2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na )* S
+2001 rplusn = An* (exp(-En/ (R * Tk))) * S
+2002 rplusb = Ab* (exp(-Eb/ (R * Tk)))* (act("H+")^nb) * S 
+2009 rplus = rplusa + rplusn + rplusb
+3000 rate = rplus * (1 - (SR("Saponite-Fe-Ca")^(1/Sig)))
+4000 moles = rate * time
+5000 save moles
+-end
+
+Saponite-Fe-Fe#Fe3.175Al.35Si3.65O10(OH)2; M 483.3  g/mol
+-start
+1 name$ = "Saponite-Fe-Fe"
+2 if (PARM(1) = 0) then  goto 3 else goto 5
+3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$))  else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2)
+4 GOTO 100
+5 S = PARM(2)*TOT("water")
+##-----------------Dissolution and precipitation options---------------------##
+100  if (PARM(4) = 0) then  goto 1000 else goto 110 
+110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # 
+150 if (SR (name$) < 1) Then GoTo 5000 else goto 1000# warning no dissolution reaction
+200 if (SR (name$) > 1) Then GoTo 5000 else goto 1000 # warning no precipitation reaction#
+##------------------Kinetic calculation---------------------##
+        #Parameters
+1000 Aa = 1.66e-3 #mol.m-2.s-1
+1001 An = 9.0e-10	#mol.m-2.s-1 
+1002 Ab = 1.5e-9 #mol.m-2.s-1
+1003 Ea = 50798 #J.mol-1
+1004 En = 30000	#J.mol-1
+1005 Eb = 48000	#J.mol-1
+1006 R =  8.314 #J.deg-1.mol-1
+1008 na = 0.55
+1010 nb = -0.3
+1011 Sig = 3.65
+		#rate equations
+2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na )* S
+2001 rplusn = An* (exp(-En/ (R * Tk))) * S
+2002 rplusb = Ab* (exp(-Eb/ (R * Tk)))* (act("H+")^nb) * S 
+2009 rplus = rplusa + rplusn + rplusb
+3000 rate = rplus * (1 - (SR("Saponite-Fe-Fe")^(1/Sig)))
+4000 moles = rate * time
+5000 save moles
+-end
+
+Saponite-Fe-K#K.35Fe3Al.35Si3.65O10(OH)2; M 487.2  g/mol
+-start
+1 name$ = "Saponite-Fe-K"
+2 if (PARM(1) = 0) then  goto 3 else goto 5
+3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$))  else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2)
+4 GOTO 100
+5 S = PARM(2)*TOT("water")
+##----------------- Dissolution and precipitation options---------------------##
+100  if (PARM(4) = 0) then  goto 1000 else goto 110 
+110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # 
+150 if (SR (name$) < 1) Then GoTo 5000 else goto 1000# warning no dissolution reaction
+200 if (SR (name$) > 1) Then GoTo 5000 else goto 1000 # warning no precipitation reaction#
+##------------------Kinetic calculation---------------------##
+        #Parameters
+1000 Aa = 1.66e-3 #mol.m-2.s-1
+1001 An = 9.0e-10	#mol.m-2.s-1 
+1002 Ab = 1.5e-9 #mol.m-2.s-1
+1003 Ea = 50798 #J.mol-1
+1004 En = 30000	#J.mol-1
+1005 Eb = 48000	#J.mol-1
+1006 R =  8.314 #J.deg-1.mol-1
+1008 na = 0.55
+1010 nb = -0.3
+1011 Sig = 3.65
+		#rate equations
+2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na )* S
+2001 rplusn = An* (exp(-En/ (R * Tk))) * S
+2002 rplusb = Ab* (exp(-Eb/ (R * Tk)))* (act("H+")^nb) * S 
+2009 rplus = rplusa + rplusn + rplusb
+3000 rate = rplus * (1 - (SR("Saponite-Fe-K")^(1/Sig)))
+4000 moles = rate * time
+5000 save moles
+-end
+
+Saponite-Fe-Mg#Mg.175Fe3Al.35Si3.65O10(OH)2 ; M 477.7  g/mol
+-start
+1 name$ = "Saponite-Fe-Mg"
+2 if (PARM(1) = 0) then  goto 3 else goto 5
+3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$))  else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2)
+4 GOTO 100
+5 S = PARM(2)*TOT("water")
+##----------------- Dissolution and precipitation options---------------------##
+100  if (PARM(4) = 0) then  goto 1000 else goto 110 
+110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # 
+150 if (SR (name$) < 1) Then GoTo 5000 else goto 1000# warning no dissolution reaction
+200 if (SR (name$) > 1) Then GoTo 5000 else goto 1000 # warning no precipitation reaction#
+##------------------Kinetic calculation---------------------##
+        #Parameters
+1000 Aa = 1.66e-3 #mol.m-2.s-1
+1001 An = 9.0e-10	#mol.m-2.s-1 
+1002 Ab = 1.5e-9 #mol.m-2.s-1
+1003 Ea = 50798 #J.mol-1
+1004 En = 30000	#J.mol-1
+1005 Eb = 48000	#J.mol-1
+1006 R = 8.314 #J.deg-1.mol-1
+1008 na = 0.55
+1010 nb = -0.3
+1011 Sig = 3.65
+		#rate equations
+2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na )* S
+2001 rplusn = An* (exp(-En/ (R * Tk))) * S
+2002 rplusb = Ab* (exp(-Eb/ (R * Tk)))* (act("H+")^nb) * S 
+2009 rplus = rplusa + rplusn + rplusb
+3000 rate = rplus * (1 - (SR("Saponite-Fe-Mg")^(1/Sig)))
+4000 moles = rate * time
+5000 save moles
+-end
+
+Saponite-Fe-Na#Na.35Fe3Al.35Si3.65O10(OH)2; M 481.5  g/mol
+-start
+1 name$ = "Saponite-Fe-Na"
+2 if (PARM(1) = 0) then  goto 3 else goto 5
+3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$))  else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2)
+4 GOTO 100
+5 S = PARM(2)*TOT("water")
+##----------------- Dissolution and precipitation options---------------------##
+100  if (PARM(4) = 0) then  goto 1000 else goto 110 
+110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # 
+150 if (SR (name$) < 1) Then GoTo 5000 else goto 1000# warning no dissolution reaction
+200 if (SR (name$) > 1) Then GoTo 5000 else goto 1000 # warning no precipitation reaction#
+##------------------Kinetic calculation---------------------##
+        #Parameters
+1000 Aa = 1.66e-3 #mol.m-2.s-1
+1001 An = 9.0e-10	#mol.m-2.s-1 
+1002 Ab = 1.5e-9 #mol.m-2.s-1
+1003 Ea = 50798 #J.mol-1
+1004 En = 30000	#J.mol-1
+1005 Eb = 48000	#J.mol-1
+1006 R =  8.314 #J.deg-1.mol-1
+1008 na = 0.55
+1010 nb = -0.3
+1011 Sig = 3.65
+		#rate equations
+2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na )* S
+2001 rplusn = An* (exp(-En/ (R * Tk))) * S
+2002 rplusb = Ab* (exp(-Eb/ (R * Tk)))* (act("H+")^nb) * S 
+2009 rplus = rplusa + rplusn + rplusb
+3000 rate = rplus * (1 - (SR("Saponite-Fe-Na")^(1/Sig)))
+4000 moles = rate * time
+5000 save moles
+-end
+
+Saponite-Mg-Ca#Ca.175Mg3Al.35Si3.65O10(OH)2 ; M 385.9  g/mol
+-start
+1 name$ = "Saponite-Mg-Ca"
+2 if (PARM(1) = 0) then  goto 3 else goto 5
+3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$))  else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2)
+4 GOTO 100
+5 S = PARM(2)*TOT("water")
+##----------------- Dissolution and precipitation options---------------------##
+100  if (PARM(4) = 0) then  goto 1000 else goto 110 
+110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # 
+150 if (SR (name$) < 1) Then GoTo 5000 else goto 1000# warning no dissolution reaction
+200 if (SR (name$) > 1) Then GoTo 5000 else goto 1000 # warning no precipitation reaction#
+##------------------Kinetic calculation---------------------##
+        #Parameters
+1000 Aa = 1.66e-3 #mol.m-2.s-1
+1001 An = 9.0e-10	#mol.m-2.s-1 
+1002 Ab = 1.5e-9 #mol.m-2.s-1
+1003 Ea = 50798 #J.mol-1
+1004 En = 30000	#J.mol-1
+1005 Eb = 48000	#J.mol-1
+1006 R =  8.314 #J.deg-1.mol-1
+1008 na = 0.55
+1010 nb = -0.3
+1011 Sig = 3.65
+		#rate equations
+2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na )* S
+2001 rplusn = An* (exp(-En/ (R * Tk))) * S
+2002 rplusb = Ab* (exp(-Eb/ (R * Tk)))* (act("H+")^nb) * S 
+2009 rplus = rplusa + rplusn + rplusb
+3000 rate = rplus * (1 - (SR("Saponite-Mg-Ca")^(1/Sig)))
+4000 moles = rate * time
+5000 save moles
+-end
+
+Saponite-Mg-Fe#Fe.175Mg3Al.35Si3.65O10(OH)2 ; M 388.6 g/mol
+-start
+1 name$ = "Saponite-Mg-Fe"
+2 if (PARM(1) = 0) then  goto 3 else goto 5
+3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$))  else S = ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2)
+4 GOTO 100
+5 S = PARM(2)*TOT("water")
+##----------------- Dissolution and precipitation options---------------------##
+100  if (PARM(4) = 0) then  goto 1000 else goto 110 
+110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # 
+150 if (SR (name$) < 1) Then GoTo 5000 else goto 1000# warning no dissolution reaction
+200 if (SR (name$) > 1) Then GoTo 5000 else goto 1000 # warning no precipitation reaction#
+##------------------Kinetic calculation---------------------##
+        #Parameters
+1000 Aa = 1.66e-3 #mol.m-2.s-1
+1001 An = 9.0e-10	#mol.m-2.s-1 
+1002 Ab = 1.5e-9 #mol.m-2.s-1
+1003 Ea = 50798 #J.mol-1
+1004 En = 30000	#J.mol-1
+1005 Eb = 48000	#J.mol-1
+1006 R =  8.314 #J.deg-1.mol-1
+1008 na = 0.55
+1010 nb = -0.3
+1011 Sig = 3.65
+		#rate equations
+2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na )* S
+2001 rplusn = An* (exp(-En/ (R * Tk))) * S
+2002 rplusb = Ab* (exp(-Eb/ (R * Tk)))* (act("H+")^nb) * S 
+2009 rplus = rplusa + rplusn + rplusb
+3000 rate = rplus * (1 - (SR("Saponite-Mg-Fe")^(1/Sig)))
+4000 moles = rate * time
+5000 save moles
+-end
+
+Saponite-Mg-K#K.35Mg3Al.35Si3.65O10(OH)2 ; M 392.6 g/mol
+-start
+1 name$ = "Saponite-Mg-K"
+2 if (PARM(1) = 0) then  goto 3 else goto 5
+3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$))  else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2)
+4 GOTO 100
+5 S = PARM(2)*TOT("water")
+##----------------- Dissolution and precipitation options---------------------##
+100  if (PARM(4) = 0) then  goto 1000 else goto 110 
+110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # 
+150 if (SR (name$) < 1) Then GoTo 5000 else goto 1000# warning no dissolution reaction
+200 if (SR (name$) > 1) Then GoTo 5000 else goto 1000 # warning no precipitation reaction#
+##------------------Kinetic calculation---------------------##
+        #Parameters
+1000 Aa = 1.66e-3 #mol.m-2.s-1
+1001 An = 9.0e-10	#mol.m-2.s-1 
+1002 Ab = 1.5e-9 #mol.m-2.s-1
+1003 Ea = 50798 #J.mol-1
+1004 En = 30000	#J.mol-1
+1005 Eb = 48000	#J.mol-1
+1006 R =  8.314 #J.deg-1.mol-1
+1008 na = 0.55
+1010 nb = -0.3
+1011 Sig = 3.65
+		#rate equations
+2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na )* S
+2001 rplusn = An* (exp(-En/ (R * Tk))) * S
+2002 rplusb = Ab* (exp(-Eb/ (R * Tk)))* (act("H+")^nb) * S 
+2009 rplus = rplusa + rplusn + rplusb
+3000 rate = rplus * (1 - (SR("Saponite-Mg-K")^(1/Sig)))
+4000 moles = rate * time
+5000 save moles
+-end
+
+Saponite-Mg-Mg#Mg3.175Al.35Si3.65O10(OH)2  ; M 383.0 g/mol
+-start
+1 name$ = "Saponite-Mg-Mg"
+2 if (PARM(1) = 0) then  goto 3 else goto 5
+3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$))  else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2)
+4 GOTO 100
+5 S = PARM(2)*TOT("water")
+##----------------- Dissolution and precipitation options---------------------##
+100  if (PARM(4) = 0) then  goto 1000 else goto 110 
+110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # 
+150 if (SR (name$) < 1) Then GoTo 5000 else goto 1000# warning no dissolution reaction
+200 if (SR (name$) > 1) Then GoTo 5000 else goto 1000 # warning no precipitation reaction#
+##------------------Kinetic calculation---------------------##
+        #Parameters
+1000 Aa = 1.66e-3 #mol.m-2.s-1
+1001 An = 9.0e-10	#mol.m-2.s-1 
+1002 Ab = 1.5e-9 #mol.m-2.s-1
+1003 Ea = 50798 #J.mol-1
+1004 En = 30000	#J.mol-1
+1005 Eb = 48000	#J.mol-1
+1006 R =  8.314 #J.deg-1.mol-1
+1008 na = 0.55
+1010 nb = -0.3
+1011 Sig = 3.65
+		#rate equations
+2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na )* S
+2001 rplusn = An* (exp(-En/ (R * Tk))) * S
+2002 rplusb = Ab* (exp(-Eb/ (R * Tk)))* (act("H+")^nb) * S 
+2009 rplus = rplusa + rplusn + rplusb
+3000 rate = rplus * (1 - (SR("Saponite-Mg-Mg")^(1/Sig)))
+4000 moles = rate * time
+5000 save moles
+-end
+
+Saponite-Mg-Na#Na.35Mg3Al.35Si3.65O10(OH)2; M 386.9 g/mol
+-start
+1 name$ = "Saponite-Mg-Na"
+2 if (PARM(1) = 0) then  goto 3 else goto 5
+3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$))  else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2)
+4 GOTO 100
+5 S = PARM(2)*TOT("water")
+##----------------- Dissolution and precipitation options---------------------##
+100  if (PARM(4) = 0) then  goto 1000 else goto 110 
+110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # 
+150 if (SR (name$) < 1) Then GoTo 5000 else goto 1000# warning no dissolution reaction
+200 if (SR (name$) > 1) Then GoTo 5000 else goto 1000 # warning no precipitation reaction#
+##------------------Kinetic calculation---------------------##
+        #Parameters
+1000 Aa = 1.66e-3 #mol.m-2.s-1
+1001 An = 9.0e-10	#mol.m-2.s-1 
+1002 Ab = 1.5e-9 #mol.m-2.s-1
+1003 Ea = 50798 #J.mol-1
+1004 En = 30000	#J.mol-1
+1005 Eb = 48000	#J.mol-1
+1006 R =  8.314 #J.deg-1.mol-1
+1008 na = 0.55
+1010 nb = -0.3
+1011 Sig = 3.65
+		#rate equations
+2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na )* S
+2001 rplusn = An* (exp(-En/ (R * Tk))) * S
+2002 rplusb = Ab* (exp(-Eb/ (R * Tk)))* (act("H+")^nb) * S 
+2009 rplus = rplusa + rplusn + rplusb
+3000 rate = rplus * (1 - (SR("Saponite-Mg-Na")^(1/Sig)))
+4000 moles = rate * time
+5000 save moles
+-end
+
+Scolecite# CaAl2Si3O10:3H2O
+-start
+1 name$ = "Scolecite"
+2 if (PARM(1) = 0) then  goto 3 else goto 5
+3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2)
+4 GOTO 100
+5 S = PARM(2)*TOT("water")
+##----------------- Dissolution and precipitation options---------------------##
+100  if (PARM(4) = 0) then  goto 1000 else goto 110 
+110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # 
+150 if (SR (name$) < 1) Then GoTo 5000 else goto 1000# warning no dissolution reaction
+200 if (SR (name$) > 1) Then GoTo 5000 else goto 1000 # warning no precipitation reaction#
+##------------------Kinetic calculation---------------------##
+        #Parameters
+1000 Aa = 1.97 #mol.m-2.s-1
+1001 An = 1.11e-3	#mol.m-2.s-1 
+1002 Ab = 5.54e-4 #mol.m-2.s-1
+1003 Ea = 33700 #J.mol-1
+1004 En = 44200	#J.mol-1
+1005 Eb = 44200	#J.mol-1
+1006 R =  8.314 #J.deg-1.mol-1
+1008 na = 0.82
+1009 nb = -0.2
+1011 Sig = 3
+		#rate equations
+2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na )* S
+2001 rplusn = An* (exp(-En/ (R * Tk))) * S
+2002 rplusb = Ab* (exp(-Eb/ (R * Tk)))*(act("H+")^nb )* S
+2009 rplus = rplusa + rplusn +rplusb
+3000 rate = rplus * (1 - (SR ("Scolecite")^(1/Sig)))
+4000 moles = rate * time
+5000 save moles
+-end
+
+Sepiolite #Mg4Si6O15(OH)2:6H2O,653.22 g/mol
+-start
+1 name$ = "Sepiolite"
+2 if (PARM(1) = 0) then  goto 3 else goto 5
+3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2)
+4 GOTO 100
+5 S = PARM(2)*TOT("water")
+##----------------- Dissolution and precipitation options---------------------##
+100  if (PARM(4) = 0) then  goto 1000 else goto 110 
+110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # 
+150 if (SR (name$) < 1) Then GoTo 5000 else goto 1000# warning no dissolution reaction
+200 if (SR (name$) > 1) Then GoTo 5000 else goto 1000 # warning no precipitation reaction#
+##------------------Kinetic calculation---------------------##
+		# parameters
+1000 Aa = 5.89e-3 #mol.m-2.s-1
+1001 An = 8.0e-7 #mol.m-2.s-1
+1002 Ea = 50200  #J.mol-1
+1003 En = 40700 #J.mol-1
+1004 R =  8.314 #J.deg-1.mol-1
+1005 n = 0.248
+1006 Sig = 6
+		#rate equations
+2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^n )* S
+2001 rplusn = An* (exp(-En/ (R * Tk)))* S
+2010 rplus = rplusa + rplusn
+3000 rate = rplus * (1 - (SR("Sepiolite")^(1/Sig)))
+4000 moles = rate * time
+5000 save moles
+-end
+
+SiO2(am)#M 60.08 g/mol
+-start
+1 name$ = "SiO2(am)"
+2 if (PARM(1) = 0) then  goto 3 else goto 5
+3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2)
+4 GOTO 100
+5 S = PARM(2)*TOT("water")
+##----------------- Dissolution and precipitation options---------------------##
+100  if (PARM(4) = 0) then  goto 1000 else goto 110 
+110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # 
+150 if (SR (name$) < 1) Then GoTo 5000 else goto 1000# warning no dissolution reaction
+200 if (SR (name$) > 1) Then GoTo 5000 else goto 1000 # warning no precipitation reaction#
+##------------------Kinetic calculation---------------------##
+		#Parameters
+1000 Aa = 4.563e-4#mol/m2/s
+1001 Ab = 0.0353#mol/m2/s 
+1002 na = 0.309
+1003 nb = -0.41 
+1004 Ea = 41610 
+1005 Eb = 73000  
+1006 R =  8.314 #J.deg-1.mol-1
+1007 ACTI = act("H+")
+1009 Sig = 1
+		#rate equations
+2002 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(ACTI^na)* S
+2003 rplusb = Ab* (exp(-Eb/ (R * Tk)))*(ACTI^nb)* S
+2009 rplus = rplusa + rplusb
+3000 rate = rplus * (1 - (SR("SiO2(am)") ^(1/Sig)))
+4000 moles = rate * time
+5000 save moles
+-end
+
+Smectite-high-Fe-Mg# Ca.025Na.1K.2Fe.5Fe.2Mg1.15Al1.25Si3.5H2O12
+-start
+1 name$ = "Smectite-high-Fe-Mg"
+2 if (PARM(1) = 0) then  goto 3 else goto 5
+3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$))  else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2)
+4 GOTO 100
+5 S = PARM(2)*TOT("water")
+##----------------- Dissolution and precipitation options---------------------##
+100  if (PARM(4) = 0) then  goto 1000 else goto 110 
+110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # 
+150 if (SR (name$) < 1) Then GoTo 5000 else goto 1000# warning no dissolution reaction
+200 if (SR (name$) > 1) Then GoTo 5000 else goto 1000 # warning no precipitation reaction#
+##------------------Kinetic calculation---------------------##
+        #Parameters
+1000 Aa = 1.66e-3 #mol.m-2.s-1
+1001 An = 9.0e-10	#mol.m-2.s-1 
+1002 Ab = 1.5e-9 #mol.m-2.s-1
+1003 Ea = 50798 #J.mol-1
+1004 En = 30000	#J.mol-1
+1005 Eb = 48000	#J.mol-1
+1006 R =  8.314 #J.deg-1.mol-1
+1008 na = 0.55
+1010 nb = -0.3
+1011 Sig = 3.5
+		#rate equations
+2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na )* S
+2001 rplusn = An* (exp(-En/ (R * Tk))) * S
+2002 rplusb = Ab* (exp(-Eb/ (R * Tk)))* (act("H+")^nb) * S 
+2009 rplus = rplusa + rplusn + rplusb
+3000 rate = rplus * (1 - (SR("Smectite-high-Fe-Mg")^(1/Sig)))
+4000 moles = rate * time
+5000 save moles
+-end
+
+
+Smectite-low-Fe-Mg# Ca.02Na.15K.2Fe.29Fe.16Mg.9Al1.25Si3.75H2O12; 395.5 g/mol
+-start
+1 name$ = "Smectite-low-Fe-Mg"
+2 if (PARM(1) = 0) then  goto 3 else goto 5
+3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$))  else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2)
+4 GOTO 100
+5 S = PARM(2)*TOT("water")
+##----------------- Dissolution and precipitation options---------------------##
+100  if (PARM(4) = 0) then  goto 1000 else goto 110 
+110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # 
+150 if (SR (name$) < 1) Then GoTo 5000 else goto 1000# warning no dissolution reaction
+200 if (SR (name$) > 1) Then GoTo 5000 else goto 1000 # warning no precipitation reaction#
+##------------------Kinetic calculation---------------------##
+        #Parameters
+1000 Aa = 1.66e-3 #mol.m-2.s-1
+1001 An = 9.0e-10	#mol.m-2.s-1 
+1002 Ab = 1.5e-9 #mol.m-2.s-1
+1003 Ea = 50798 #J.mol-1
+1004 En = 30000	#J.mol-1
+1005 Eb = 48000	#J.mol-1
+1006 R =  8.314 #J.deg-1.mol-1
+1008 na = 0.55
+1010 nb = -0.3
+1011 Sig = 3.75
+		#rate equations
+2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na )* S
+2001 rplusn = An* (exp(-En/ (R * Tk))) * S
+2002 rplusb = Ab* (exp(-Eb/ (R * Tk)))* (act("H+")^nb) * S 
+2009 rplus = rplusa + rplusn + rplusb
+3000 rate = rplus * (1 - (SR("Smectite-low-Fe-Mg")^(1/Sig)))
+4000 moles = rate * time
+5000 save moles
+-end
+
+Spodumene# LiAlSi2O6;M 187.9 g/mol
+-start
+1 name$ = "Spodumene"
+2 if (PARM(1) = 0) then  goto 3 else goto 5
+3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2)
+4 GOTO 100
+5 S = PARM(2)*TOT("water")
+##----------------- Dissolution and precipitation options---------------------##
+100  if (PARM(4) = 0) then  goto 1000 else goto 110 
+110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # 
+150 if (SR (name$) < 1) Then GoTo 5000 else goto 1000# warning no dissolution reaction
+200 if (SR (name$) > 1) Then GoTo 5000 else goto 1000 # warning no precipitation reaction#
+##------------------Kinetic calculation---------------------##
+		# parameters
+1000 Aa = 490 #mol.m-2.s-1 
+1001 An = 5.40e6 #mol.m-2.s-1  
+1003 Ea = 46080 #J.mol-1
+1004 En = 89538 #J.mol-1
+1006 R =  8.314 #J.deg-1.mol-1
+1007 ACTI = act("H+")
+1008 na = 0.5
+1010 Sig = 2
+		#rate equations 
+2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(ACTI^na )* S
+2002 rplusn = An* (exp(-En/ (R * Tk)))* S
+2009 rplus = rplusa + rplusn
+3000 rate = rplus * (1 - (SR("Spodumene")^(1/Sig)))
+4000 moles = rate * time
+5000 save moles
+-end
+
+Stilbite# Ca.02Na.15K.2Fe.29Fe.16Mg.9Al1.25Si3.75H2O12
+-start
+1 name$ = "Stilbite"
+2 if (PARM(1) = 0) then  goto 3 else goto 5
+3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2)
+4 GOTO 100
+5 S = PARM(2)*TOT("water")
+##----------------- Dissolution and precipitation options---------------------##
+100  if (PARM(4) = 0) then  goto 1000 else goto 110 
+110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # 
+150 if (SR (name$) < 1) Then GoTo 5000 else goto 1000# warning no dissolution reaction
+200 if (SR (name$) > 1) Then GoTo 5000 else goto 1000 # warning no precipitation reaction#
+##------------------Kinetic calculation---------------------##
+        #Parameters
+1000 Aa = 2.48e-2 #mol.m-2.s-1
+1001 An = 1.39e-5	#mol.m-2.s-1 
+1002 Ab = 3.5e-6 #mol.m-2.s-1
+1003 Ea = 33700 #J.mol-1
+1004 En = 44200	#J.mol-1
+1005 Eb = 44200	#J.mol-1
+1006 R =  8.314 #J.deg-1.mol-1
+1008 na = 0.82
+1009 nb = -0.2
+1011 Sig = 3.75
+		#rate equations
+2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na )* S
+2001 rplusn = An* (exp(-En/ (R * Tk))) * S
+2002 rplusb = Ab* (exp(-Eb/ (R * Tk)))*(act("H+")^nb )* S
+2009 rplus = rplusa + rplusn +rplusb
+3000 rate = rplus * (1 - (SR("Stilbite")^(1/Sig)))
+4000 moles = rate * time
+5000 save moles
+-end
+
+Stilbite-Ca# CaAl2Si7O18:7H2O
+-start
+1 name$ = "Stilbite-Ca"
+2 if (PARM(1) = 0) then  goto 3 else goto 5
+3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2)
+4 GOTO 100
+5 S = PARM(2)*TOT("water")
+##----------------- Dissolution and precipitation options---------------------##
+100  if (PARM(4) = 0) then  goto 1000 else goto 110 
+110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # 
+150 if (SR (name$) < 1) Then GoTo 5000 else goto 1000# warning no dissolution reaction
+200 if (SR (name$) > 1) Then GoTo 5000 else goto 1000 # warning no precipitation reaction#
+##------------------Kinetic calculation---------------------##
+        #Parameters
+1000 Aa = 2.48e-2 #mol.m-2.s-1
+1001 An = 1.39e-5	#mol.m-2.s-1 
+1002 Ab = 3.5e-6 #mol.m-2.s-1
+1003 Ea = 33700 #J.mol-1
+1004 En = 44200	#J.mol-1
+1005 Eb = 44200	#J.mol-1
+1006 R =  8.314 #J.deg-1.mol-1
+1008 na = 0.82
+1009 nb = -0.2
+1011 Sig = 3
+		#rate equations
+2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na )* S
+2001 rplusn = An* (exp(-En/ (R * Tk))) * S
+2002 rplusb = Ab* (exp(-Eb/ (R * Tk)))*(act("H+")^nb )* S
+2009 rplus = rplusa + rplusn +rplusb
+3000 rate = rplus * (1 - (SR("Stilbite-Ca")^(1/Sig)))
+4000 moles = rate * time
+5000 save moles
+-end
+
+Talc #Mg3Si4O10(OH)2,379.259 g/mol
+-start
+1 name$ = "Talc"
+2 if (PARM(1) = 0) then  goto 3 else goto 5
+3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2)
+4 GOTO 100
+5 S = PARM(2)*TOT("water")
+##----------------- Dissolution and precipitation options---------------------##
+100  if (PARM(4) = 0) then  goto 1000 else goto 110 
+110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # 
+150 if (SR (name$) < 1) Then GoTo 5000 else goto 1000# warning no dissolution reaction
+200 if (SR (name$) > 1) Then GoTo 5000 else goto 1000 # warning no precipitation reaction#
+##------------------Kinetic calculation---------------------##
+		# parameters
+1000 Aa = 0.004424914  #mol.m-2.s-1
+1001 An = 1.56e-6 #mol.m-2.s-1
+1002 Ea = 50200  #J.mol-1
+1003 En = 40700 #J.mol-1
+1004 R =  8.314 #J.deg-1.mol-1
+1005 n = 0.36
+1006 Sig = 4
+		#rate equations
+2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^n )* S
+2001 rplusn = An* (exp(-En/ (R * Tk)))* S
+2010 rplus = rplusa + rplusn
+3000 rate = rplus * (1 - (SR("Talc")^(1/Sig)))
+4000 moles = rate * time
+5000 save moles
+-end
+
+Tremolite #Ca2Mg5Si8O22(OH)2, 812.353 g/mol
+-start
+1 name$ = "Tremolite"
+2 if (PARM(1) = 0) then  goto 3 else goto 5
+3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2)
+4 GOTO 100
+5 S = PARM(2)*TOT("water")
+##----------------- Dissolution and precipitation options---------------------##
+100  if (PARM(4) = 0) then  goto 1000 else goto 110 
+110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # 
+150 if (SR (name$) < 1) Then GoTo 5000 else goto 1000# warning no dissolution reaction
+200 if (SR (name$) > 1) Then GoTo 5000 else goto 1000 # warning no precipitation reaction#
+##------------------Kinetic calculation---------------------##
+		# parameters
+1000 Aa = 3.0e-3   #mol.m-2.s-1
+1001 An = 2.0e-5 #mol.m-2.s-1
+1002 Ea = 50000  #J.mol-1
+1003 En = 48000  #J.mol-1
+1004 R =  8.314 #J.deg-1.mol-1
+1005 n = 0.22
+1006 Sig = 8
+		#rate equations
+2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^n )* S
+2001 rplusn = An* (exp(-En/ (R * Tk)))* S
+2010 rplus = rplusa + rplusn
+3000 rate = rplus * (1 - (SR("Tremolite")^(1/Sig)))
+4000 moles = rate * time
+5000 save moles
+-end
+
+Thomsonite# Ca2NaAl5Si5O20:6H2O
+-start
+1 name$ = "Thomsonite"
+2 if (PARM(1) = 0) then  goto 3 else goto 5
+3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2)
+4 GOTO 100
+5 S = PARM(2)*TOT("water")
+##----------------- Dissolution and precipitation options---------------------##
+100  if (PARM(4) = 0) then  goto 1000 else goto 110 
+110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # 
+150 if (SR (name$) < 1) Then GoTo 5000 else goto 1000# warning no dissolution reaction
+200 if (SR (name$) > 1) Then GoTo 5000 else goto 1000 # warning no precipitation reaction#
+##------------------Kinetic calculation---------------------##
+        #Parameters
+1000 Aa = 1.97 #mol.m-2.s-1
+1001 An = 1.11e-3	 #mol.m-2.s-1 
+1002 Ab = 5.54e-4 #mol.m-2.s-1
+1003 Ea = 33700 #J.mol-1
+1004 En = 44200	#J.mol-1
+1005 Eb = 44200	#J.mol-1
+1006 R =  8.314 #J.deg-1.mol-1
+1008 na = 0.82
+1009 nb = -0.2
+1011 Sig = 5
+		#rate equations
+2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na )* S
+2001 rplusn = An* (exp(-En/ (R * Tk))) * S
+2002 rplusb = Ab* (exp(-Eb/ (R * Tk)))*(act("H+")^nb )* S
+2009 rplus = rplusa + rplusn +rplusb
+3000 rate = rplus * (1 - (SR("Thomsonite")^(1/Sig)))
+4000 moles = rate * time
+5000 save moles
+-end
+
+Wollastonite#CaSiO3;M 117.1 g/mol
+-start
+1 name$ = "Wollastonite"
+2 if (PARM(1) = 0) then  goto 3 else goto 5
+3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2)
+4 GOTO 100
+5 S = PARM(2)*TOT("water")
+##----------------- Dissolution and precipitation options---------------------##
+100  if (PARM(4) = 0) then  goto 1000 else goto 110 
+110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # 
+150 if (SR (name$) < 1) Then GoTo 5000 else goto 1000# warning no dissolution reaction
+200 if (SR (name$) > 1) Then GoTo 5000 else goto 1000 # warning no precipitation reaction#
+##------------------Kinetic calculation---------------------##
+		# parameters
+1000 Aa = 700 #mol.m-2.s-1 
+1001 Ab = 20 #mol.m-2.s-1  
+1003 Ea = 56000 #J.mol-1
+1004 Eb = 52000 #J.mol-1
+1006 R =  8.314 #J.deg-1.mol-1
+1007 ACTI = act("H+")
+1008 na = 0.4
+1009 nb = 0.15
+1010 Sig = 1
+		#rate equations 
+2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(ACTI^na )* S
+2002 rplusb = Ab* (exp(-Eb/ (R * Tk)))*(ACTI^nb )* S
+2009 rplus = rplusa + rplusb
+3000 rate = rplus * (1 - (SR("Wollastonite")^(1/Sig)))
+4000 moles = rate * time
+5000 save moles
+-end
+
+Zoisite#Ca2Al3(SiO4)3OH;M 457.1 g/mol
+-start
+1 name$ = "Zoisite"
+2 if (PARM(1) = 0) then  goto 3 else goto 5
+3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2)
+4 GOTO 100
+5 S = PARM(2)*TOT("water")
+##----------------- Dissolution and precipitation options---------------------##
+100  if (PARM(4) = 0) then  goto 1000 else goto 110 
+110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # 
+150 if (SR (name$) < 1) Then GoTo 5000 else goto 1000# warning no dissolution reaction
+200 if (SR (name$) > 1) Then GoTo 5000 else goto 1000 # warning no precipitation reaction#
+##------------------Kinetic calculation---------------------##
+		# parameters
+1000 Aa = 1.09 #mol.m-2.s-1 
+1001 An = 5.13e-5 #mol.m-2.s-1 
+1002 Ab = 1.40e-9 #mol.m-2.s-1 
+1003 Ea = 60000 #J.mol-1
+1004 En = 43200 #J.mol-1
+1005 Eb = 42300 #J.mol-1
+1006 R = 8.314 #J.deg-1.mol-1
+1007 ACTI = act("H+")
+1008 na = 0.30
+1009 nb = -0.4
+1010 Sig = 3
+		#rate equations 
+2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(ACTI^na )* S
+2002 rplusn = An* (exp(-En/ (R * Tk)))* S
+2003 rplusb = Ab* (exp(-Eb/ (R * Tk)))*(ACTI^nb )* S
+2009 rplus = rplusa + rplusn + rplusb
+3000 rate = rplus * (1 - (SR("Zoisite")^(1/Sig)))
+4000 moles = rate * time
+5000 save moles
+-end
+
+#### Non-silicate minerals including carbonate, sulfide, phosphate, halide, and oxy-hydroxide minerals###############################
+
+Anglesite	#PbSO4; M 303.264 g/mol
+-start
+1 name$ = "Anglesite"
+2 if (PARM(1) = 0) then  goto 3 else goto 5
+3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2)
+4 GOTO 100
+5 S = PARM(2)*TOT("water")
+##-----------------Dissolution and precipitation options---------------------##
+100  if (PARM(4) = 0) then  goto 1000 else goto 110 
+110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # 
+150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction
+200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction
+##------------------Kinetic calculation---------------------##
+		# parameters
+1000 Aa = 5.0e-2 #mol.m-2.s-1
+1002 Ab = 2e-14 #mol.m-2.s-1
+1003 Ea = 26000    #J.mol-1
+1005 Eb = 26000    #J.mol-1
+1006 R =  8.314    #J.deg-1.mol-1
+1007 ACTI = ACT ("H+")
+1008 na = 0.11
+1009 nb = -1.0
+1010 Sig = 1
+		#rate equation
+2000 rplusa = Aa * ACTI^na  * exp(-Ea/ (R * Tk)) * S
+2002 rplusb = Ab * ACTI^nb  * exp(-Eb/ (R * Tk)) * S
+2003 rplus = rplusa + rplusb
+3000 rate = rplus * (1 - (SR ("Anglesite")^(1/Sig)))
+4000 moles = rate * time
+5000 save moles
+-end
+
+Anhydrite #CaSO4; M 136.14 g/mol
+-start
+1 name$ = "Anhydrite"
+2 if (PARM(1) = 0) then  goto 3 else goto 5
+3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2)
+4 GOTO 100
+5 S = PARM(2)*TOT("water")
+##-----------------Dissolution and precipitation options---------------------##
+100  if (PARM(4) = 0) then  goto 1000 else goto 110 
+110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # 
+150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction
+200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction
+##------------------Kinetic calculation---------------------##
+		# parameters
+1000 Aa = 5.30e3 #mol.m-2.s-1
+1003 Ea = 37700    #J.mol-1
+1006 R =  8.314    #J.deg-1.mol-1
+1007 ACTI = ACT ("H+")
+1008 na = 0.11
+1010 Sig = 1
+		#rate equation
+2000 rplusa = Aa * ACTI^na  * exp(-Ea/ (R * Tk)) * S
+2003 rplus = rplusa
+3000 rate = rplus * (1 - (SR ("Anhydrite")^(1/Sig)))
+4000 moles = rate * time
+5000 save moles
+-end
+
+Fluorapatite #Ca5(PO4)3F ; M 504.302 g/mol
+-start
+1 name$ = "Fluorapatite"
+2 if (PARM(1) = 0) then  goto 3 else goto 5
+3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2)
+4 GOTO 100
+5 S = PARM(2)*TOT("water")
+##-----------------Dissolution and precipitation options---------------------##
+100  if (PARM(4) = 0) then  goto 1000 else goto 110 
+110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # 
+150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction
+200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction
+##------------------Kinetic calculation---------------------##
+		# parameters
+1000 Aa = 80 #mol.m-2.s-1
+1002 Ab = 3e-2 #mol.m-2.s-1
+1003 Ea = 43000    #J.mol-1
+1005 Eb = 43000 #J.mol-1
+1006 R =  8.314    #J.deg-1.mol-1
+1007 ACTI = ACT ("H+")
+1008 na = 0.8
+1009 nb = 0.2
+1010 Sig = 5   
+		#rate equation
+2000 rplusa = Aa * ACTI^na  * exp(-Ea/ (R * Tk)) * S
+2002 rplusb = Ab * ACTI^nb  * exp(-Eb/ (R * Tk)) * S
+2003 rplus = rplusa + rplusb
+3000 rate = rplus * (1 - (SR ("Fluorapatite")^(1/Sig)))
+4000 moles = rate * time
+5000 save moles
+-end
+
+Hydroxyapatite #Ca5(OH)(PO4)3 ; M 502.31 g/mol
+-start
+1 name$ = "Hydroxyapatite"
+2 if (PARM(1) = 0) then  goto 3 else goto 5
+3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2)
+4 GOTO 100
+5 S = PARM(2)*TOT("water")
+##-----------------Dissolution and precipitation options---------------------##
+100  if (PARM(4) = 0) then  goto 1000 else goto 110 
+110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # 
+150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction
+200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction
+##------------------Kinetic calculation---------------------##
+		# parameters
+1000 Aa = 80 #mol.m-2.s-1
+1002 Ab = 3e-2 #mol.m-2.s-1
+1003 Ea = 43000    #J.mol-1
+1005 Eb = 43000 #J.mol-1
+1006 R =  8.314    #J.deg-1.mol-1
+1007 ACTI = ACT ("H+")
+1008 na = 0.8
+1009 nb = 0.2
+1010 Sig = 5   
+		#rate equation
+2000 rplusa = Aa * ACTI^na  * exp(-Ea/ (R * Tk)) * S
+2002 rplusb = Ab * ACTI^nb  * exp(-Eb/ (R * Tk)) * S
+2003 rplus = rplusa + rplusb
+3000 rate = rplus * (1 - (SR ("Hydroxyapatite")^(1/Sig)))
+4000 moles = rate * time
+5000 save moles
+-end
+
+Barite #BaSO4 ; M 233.404 g/mol
+-start
+1 name$ = "Barite"
+2 if (PARM(1) = 0) then  goto 3 else goto 5
+3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2)
+4 GOTO 100
+5 S = PARM(2)*TOT("water")
+##-----------------Dissolution and precipitation options---------------------##
+100  if (PARM(4) = 0) then  goto 1000 else goto 110 
+110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # 
+150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction
+200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction
+##------------------Kinetic calculation---------------------##
+		# parameters
+1000 Aa = 2.5e-3 #mol.m-2.s-1
+1003 Ea = 26000    #J.mol-1
+1006 R =  8.314    #J.deg-1.mol-1
+1007 ACTI = ACT ("H+")
+1008 na = 0.11
+1010 Sig = 1   
+		#rate equation
+2000 rplusa = Aa * ACTI^na  * exp(-Ea/ (R * Tk)) * S
+2003 rplus = rplusa 
+3000 rate = rplus * (1 - (SR ("Barite")^(1/Sig)))
+4000 moles = rate * time
+5000 save moles
+-end
+
+Boehmite #AlO2H  : M 59.988 g/mol
+-start
+1 name$ = "Boehmite"
+2 if (PARM(1) = 0) then  goto 3 else goto 5
+3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2)
+4 GOTO 100
+5 S = PARM(2)*TOT("water")
+##-----------------Dissolution and precipitation options---------------------##
+100  if (PARM(4) = 0) then  goto 1000 else goto 110 
+110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # 
+150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction
+200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction
+##------------------Kinetic calculation---------------------##
+		# parameters
+1000 Aa = 2.85 #mol.m-2.s-1
+1001 An = 4.2e-3 #mol.m-2.s-1
+1002 Ab = 5.4e-11 #mol.m-2.s-1
+1003 Ea = 60000    #J.mol-1
+1004 En = 60000    #J.mol-1
+1005 Eb = 60000    #J.mol-1
+1006 R =  8.314    #J.deg-1.mol-1
+1007 ACTI = ACT ("H+")
+1008 na = 1.0
+1009 nb = -1
+1010 Sig = 1
+		#rate equation
+2000 rplusa = Aa * ACTI^na  * exp(-Ea/ (R * Tk)) * S
+2001 rplusn = An * exp(-En/ (R * Tk)) * S
+2002 rplusb = Ab * ACTI^nb  * exp(-Eb/ (R * Tk)) * S
+2003 rplus = rplusa + rplusn + rplusb
+3000 rate = rplus * (1 - (SR ("Boehmite")^(1/Sig)))
+4000 moles = rate * time
+5000 save moles
+-end
+
+Brucite #Mg(OH)2 ; M 58.32 g/mol
+-start
+1 name$ = "Brucite"
+2 if (PARM(1) = 0) then  goto 3 else goto 5
+3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2)
+4 GOTO 100
+5 S = PARM(2)*TOT("water")
+##-----------------Dissolution and precipitation options---------------------##
+100  if (PARM(4) = 0) then  goto 1000 else goto 110 
+110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # 
+150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction
+200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction
+##------------------Kinetic calculation---------------------##
+		# parameters
+1000 Aa = 1.2e4 #mol.m-2.s-1
+1003 Ea = 60000    #J.mol-1
+1006 R =  8.314    #J.deg-1.mol-1
+1007 ACTI = ACT ("H+")
+1008 na = 0.19
+1010 Sig = 1
+		#rate equation
+2000 rplusa = Aa * ACTI^na  * exp(-Ea/ (R * Tk)) * S
+2003 rplus = rplusa 
+3000 rate = rplus * (1 - (SR ("Brucite")^(1/Sig)))
+4000 moles = rate * time
+5000 save moles
+-end
+
+Celestite  #SrSO4 ; M 183.684 g/mol
+-start
+1 name$ = "Celestite"
+2 if (PARM(1) = 0) then  goto 3 else goto 5
+3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2)
+4 GOTO 100
+5 S = PARM(2)*TOT("water")
+##-----------------Dissolution and precipitation options---------------------##
+100  if (PARM(4) = 0) then  goto 1000 else goto 110 
+110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # 
+150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction
+200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction
+##------------------Kinetic calculation---------------------##
+		# parameters
+1000 Aa = 3.8e-2 #mol.m-2.s-1
+1003 Ea = 24000    #J.mol-1
+1006 R =  8.314    #J.deg-1.mol-1
+1007 ACTI = ACT ("H+")
+1008 na = 0.11
+1010 Sig = 1   
+		#rate equation
+2000 rplusa = Aa * ACTI^na  * exp(-Ea/ (R * Tk)) * S
+2003 rplus = rplusa 
+3000 rate = rplus * (1 - (SR ("Celestite")^(1/Sig)))
+4000 moles = rate * time
+5000 save moles
+-end
+		
+Diaspore #AlHO2 : M 59.99 g/mol
+-start
+1 name$ = "Diaspore"
+2 if (PARM(1) = 0) then  goto 3 else goto 5
+3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2)
+4 GOTO 100
+5 S = PARM(2)*TOT("water")
+##-----------------Dissolution and precipitation options---------------------##
+100  if (PARM(4) = 0) then  goto 1000 else goto 110 
+110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # 
+150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction
+200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction
+##------------------Kinetic calculation---------------------##
+		# parameters
+1000 Aa = 2.85 #mol.m-2.s-1
+1001 An = 4.2e-3 #mol.m-2.s-1
+1002 Ab = 5.4e-11 #mol.m-2.s-1
+1003 Ea = 60000    #J.mol-1
+1004 En = 60000    #J.mol-1
+1005 Eb = 60000    #J.mol-1
+1006 R =  8.314    #J.deg-1.mol-1
+1007 ACTI = ACT ("H+")
+1008 na = 1.0
+1009 nb = -1.0
+1010 Sig = 1
+		#rate equation
+2000 rplusa = Aa * ACTI^na  * exp(-Ea/ (R * Tk)) * S
+2001 rplusn = An * exp(-En/ (R * Tk)) * S
+2002 rplusb = Ab * ACTI^nb  * exp(-Eb/ (R * Tk)) * S
+2003 rplus = rplusa + rplusn + rplusb
+3000 rate = rplus * (1 - (SR ("Diaspore")^(1/Sig)))
+4000 moles = rate * time
+5000 save moles
+-end
+
+Fluorite  #CaF2 ; M 78.075 g/mol
+-start
+1 name$ = "Fluorite"
+2 if (PARM(1) = 0) then  goto 3 else goto 5
+3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2)
+4 GOTO 100
+5 S = PARM(2)*TOT("water")
+##-----------------Dissolution and precipitation options---------------------##
+100  if (PARM(4) = 0) then  goto 1000 else goto 110 
+110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # 
+150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction
+200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction
+##------------------Kinetic calculation---------------------##
+		# parameters
+1000 Aa = 1.2e6 #mol.m-2.s-1
+1003 Ea = 75000    #J.mol-1
+1006 R =  8.314    #J.deg-1.mol-1
+1007 ACTI = ACT ("H+")
+1008 na = 0.12
+1010 Sig = 1   
+		#rate equation
+2000 rplusa = Aa * ACTI^na  * exp(-Ea/ (R * Tk)) * S
+2003 rplus = rplusa 
+3000 rate = rplus * (1 - (SR ("Fluorite")^(1/Sig)))
+4000 moles = rate * time
+5000 save moles
+-end
+
+Gibbsite #Al(OH)3 : M 78.00 g/mol
+-start
+1 name$ = "Gibbsite"
+2 if (PARM(1) = 0) then  goto 3 else goto 5
+3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2)
+4 GOTO 100
+5 S = PARM(2)*TOT("water")
+##-----------------Dissolution and precipitation options---------------------##
+100  if (PARM(4) = 0) then  goto 1000 else goto 110 
+110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # 
+150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction
+200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction
+##------------------Kinetic calculation---------------------##
+		# parameters
+1000 Aa = 20.0 #mol.m-2.s-1
+1001 An = 3.0e-2 #mol.m-2.s-1
+1002 Ab = 3.0e-10 #mol.m-2.s-1
+1003 Ea = 60000    #J.mol-1
+1004 En = 60000    #J.mol-1
+1005 Eb = 60000    #J.mol-1
+1006 R =  8.314    #J.deg-1.mol-1
+1007 ACTI = ACT ("H+")
+1008 na = 1.0
+1009 nb = -1.0
+1010 Sig = 1
+		#rate equation
+2000 rplusa = Aa * ACTI^na  * exp(-Ea/ (R * Tk)) * S
+2001 rplusn = An * exp(-En/ (R * Tk)) * S
+2002 rplusb = Ab * ACTI^nb  * exp(-Eb/ (R * Tk)) * S
+2003 rplus = rplusa + rplusn + rplusb
+3000 rate = rplus * (1 - (SR ("Gibbsite")^(1/Sig)))
+4000 moles = rate * time
+5000 save moles
+-end
+
+Gypsum #CaSO4:2H2O : M 172.17 g/mol
+-start
+1 name$ = "Gypsum"
+2 if (PARM(1) = 0) then  goto 3 else goto 5
+3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2)
+4 GOTO 100
+5 S = PARM(2)*TOT("water")
+##-----------------Dissolution and precipitation options---------------------##
+100  if (PARM(4) = 0) then  goto 1000 else goto 110 
+110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # 
+150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction
+200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction
+##------------------Kinetic calculation---------------------##
+		# parameters
+1000 Aa = 1.8e4 #mol.m-2.s-1
+1003 Ea = 37700    #J.mol-1
+1006 R =  8.314    #J.deg-1.mol-1
+1007 ACTI = ACT ("H+")
+1008 na = 0.11
+1010 Sig = 1
+		#rate equation
+2000 rplusa = Aa * ACTI^na  * exp(-Ea/ (R * Tk)) * S
+2003 rplus = rplusa 
+3000 rate = rplus * (1 - (SR ("Gypsum")^(1/Sig)))
+4000 moles = rate * time
+5000 save moles
+-end
+	
+Halite #NaCl : M 58.44 g/mol
+-start
+1 name$ = "Halite"
+2 if (PARM(1) = 0) then  goto 3 else goto 5
+3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2)
+4 GOTO 100
+5 S = PARM(2)*TOT("water")
+##-----------------Dissolution and precipitation options---------------------##
+100  if (PARM(4) = 0) then  goto 1000 else goto 110 
+110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # 
+150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction
+200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction
+##------------------Kinetic calculation---------------------##
+		# parameters
+1001 An = 3.3e-4 #mol.m-2.s-1
+1004 En = -22340    #J.mol-1
+1006 R =  8.314    #J.deg-1.mol-1
+1007 ACTI = ACT ("H+")
+1010 Sig = 1
+		#rate equation
+2001 rplusn = An * exp(-En/ (R * Tk)) * S
+2003 rplus =rplusn
+3000 rate = rplus * (1 - (SR ("Halite")^(1/Sig)))
+4000 moles = rate * time
+5000 save moles
+-end
+
+Monazite-Ce #CePO4  : M 235.087 g/mol
+-start
+1 name$ = "Monazite-Ce"
+2 if (PARM(1) = 0) then  goto 3 else goto 5
+3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2)
+4 GOTO 100
+5 S = PARM(2)*TOT("water")
+##-----------------Dissolution and precipitation options---------------------##
+100  if (PARM(4) = 0) then  goto 1000 else goto 110 
+110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # 
+150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction
+200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction
+##------------------Kinetic calculation---------------------##
+		# parameters
+1000 Aa = 1.0e-4 #mol.m-2.s-1
+1001 An = 1.0e-7 #mol.m-2.s-1
+1002 Ab = 1.2e-11 #mol.m-2.s-1
+1003 Ea = 43000    #J.mol-1
+1004 En = 43000    #J.mol-1
+1005 Eb = 43000    #J.mol-1
+1006 R =  8.314    #J.deg-1.mol-1
+1007 ACTI = ACT ("H+")
+1008 na = 0.7
+1009 nb = -0.5
+1010 Sig = 1
+		#rate equation
+2000 rplusa = Aa * ACTI^na  * exp(-Ea/ (R * Tk)) * S
+2001 rplusn = An * exp(-En/ (R * Tk)) * S
+2002 rplusb = Ab * ACTI^nb  * exp(-Eb/ (R * Tk)) * S
+2003 rplus = rplusa + rplusn + rplusb
+3000 rate = rplus * (1 - (SR ("Monazite-Ce")^(1/Sig)))
+4000 moles = rate * time
+5000 save moles
+-end
+	
+Periclase #MgO : M 40.304 g/mol
+-start
+1 name$ = "Periclase"
+2 if (PARM(1) = 0) then  goto 3 else goto 5
+3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2)
+4 GOTO 100
+5 S = PARM(2)*TOT("water")
+##-----------------Dissolution and precipitation options---------------------##
+100  if (PARM(4) = 0) then  goto 1000 else goto 110 
+110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # 
+150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction
+200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction
+##------------------Kinetic calculation---------------------##
+		# parameters
+1000 Aa = 1.2e4 #mol.m-2.s-1
+1003 Ea = 60000    #J.mol-1
+1006 R =  8.314    #J.deg-1.mol-1
+1007 ACTI = ACT ("H+")
+1008 na = 0.19
+1010 Sig = 1
+		#rate equation
+2000 rplusa = Aa * ACTI^na  * exp(-Ea/ (R * Tk)) * S
+2003 rplus = rplusa 
+3000 rate = rplus * (1 - (SR ("Periclase")^(1/Sig)))
+4000 moles = rate * time
+5000 save moles
+-end
+
+Pyromorphite  #Pb5(PO4)3Cl ; M 1356.365 g/mol 
+-start
+1 name$ = "Pyromorphite"
+2 if (PARM(1) = 0) then  goto 3 else goto 5
+3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2)
+4 GOTO 100
+5 S = PARM(2)*TOT("water")
+##-----------------Dissolution and precipitation options---------------------##
+100  if (PARM(4) = 0) then  goto 1000 else goto 110 
+110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # 
+150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction
+200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction
+##------------------Kinetic calculation---------------------##
+		# parameters
+1000 Aa = 58 #mol.m-2.s-1
+1003 Ea = 43000    #J.mol-1
+1006 R =  8.314    #J.deg-1.mol-1
+1007 ACTI = ACT ("H+")
+1008 na = 0.68
+1010 Sig = 5   
+		#rate equation
+2000 rplusa = Aa * ACTI^na  * exp(-Ea/ (R * Tk)) * S
+2003 rplus = rplusa 
+3000 rate = rplus * (1 - (SR ("Pyromorphite")^(1/Sig)))
+4000 moles = rate * time
+5000 save moles
+-end
+
+Variscite #AlPO4:2H2O ; M 157.983 g/mol
+-start
+1 name$ = "Variscite"
+2 if (PARM(1) = 0) then  goto 3 else goto 5
+3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2)
+4 GOTO 100
+5 S = PARM(2)*TOT("water")
+##-----------------Dissolution and precipitation options---------------------##
+100  if (PARM(4) = 0) then  goto 1000 else goto 110 
+110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # 
+150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction
+200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction
+##------------------Kinetic calculation---------------------##
+		# parameters
+1000 Aa = 5.0e-4 #mol.m-2.s-1
+1002 Ab = 2.4e-7 #mol.m-2.s-1
+1003 Ea = 43000    #J.mol-1
+1005 Eb = 43000 #J.mol-1
+1006 R =  8.314    #J.deg-1.mol-1
+1007 ACTI = ACT ("H+")
+1008 na = 0.3
+1009 nb = -0.3
+1010 Sig = 1   
+		#rate equation
+2000 rplusa = Aa * ACTI^na  * exp(-Ea/ (R * Tk)) * S
+2002 rplusb = Ab * ACTI^nb  * exp(-Eb/ (R * Tk)) * S
+2003 rplus = rplusa + rplusb
+3000 rate = rplus * (1 - (SR ("Variscite")^(1/Sig)))
+4000 moles = rate * time
+5000 save moles
+-end
+
+## carbonates
+
+Aragonite   #CaCO3; M 100.0869 g/mol
+-start
+1 name$ = "Aragonite"
+2 if (PARM(1) = 0) then  goto 3 else goto 5
+3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2)
+4 GOTO 100
+5 S = PARM(2)*TOT("water")
+##-----------------Dissolution and precipitation options---------------------##
+100  if (PARM(4) = 0) then  goto 1000 else goto 110 
+110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # 
+150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction
+200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction#
+##------------------Kinetic calculation---------------------##
+		#Parameters
+1000 Aa =11.025# mol.m-2.s-1
+1001 Ac = 122.5 # mol.m-2.s-1
+1002 Ea =16000# J/mol
+1003 Eac =48000# J/mol
+1004 R = 8.314 #J.deg-1.mol-1
+1006 Sig = 1  
+1007 na =1
+1008 kc =160	
+1009 act_c = act("HCO3-")+act("CO3-2")
+1010 carb_term = 1-(kc*act_c)/(1+kc*act_c)
+2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na)* S
+2001 rplusc = Ac* (exp(-Eac/ (R * Tk)))*carb_term
+2002 rplus = rplusa + rplusc
+4000 rate = rplus * (1 - SR("Aragonite")^(1/Sig)) 
+5000 moles = rate * time
+6000 save moles
+-end
+
+
+Calcite   #CaCO3; M 100.0869 g/mol
+-start
+1 name$ = "Calcite"
+2 if (PARM(1) = 0) then  goto 3 else goto 5
+3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2)
+4 GOTO 100
+5 S = PARM(2)*TOT("water")
+##-----------------Dissolution and precipitation options---------------------##
+100  if (PARM(4) = 0) then  goto 1000 else goto 110 
+110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # 
+150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction
+200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction#
+##------------------Kinetic calculation---------------------##
+		#Parameters
+1000 Aa =5.625# mol.m-2.s-1
+1001 Ac = 62.5 # mol.m-2.s-1
+1002 Ea =16000# J/mol
+1003 Eac =48000# J/mol
+1004 R = 8.314 #J.deg-1.mol-1
+1006 Sig = 1  
+1007 na =1
+1008 kc =160	
+1009 act_c = act("HCO3-")+act("CO3-2")
+1010 carb_term = 1-(kc*act_c)/(1+kc*act_c)
+2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na)* S
+2001 rplusc = Ac* (exp(-Eac/ (R * Tk)))*carb_term
+2002 rplus = rplusa + rplusc
+4000 rate = rplus * (1 - SR("Calcite")^(1/Sig)) 
+5000 moles = rate * time
+6000 save moles
+-end
+
+
+Cerussite   #PbCO3; M 267.2089 g/mol
+-start
+1 name$ = "Cerussite"
+2 if (PARM(1) = 0) then  goto 3 else goto 5
+3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2)
+4 GOTO 100
+5 S = PARM(2)*TOT("water")
+##-----------------Dissolution and precipitation options---------------------##
+100  if (PARM(4) = 0) then  goto 1000 else goto 110 
+110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # 
+150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction
+200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction#
+##------------------Kinetic calculation---------------------##
+		#Parameters
+1000 Aa =2.55# mol.m-2.s-1
+1001 Ac = 45.45 # mol.m-2.s-1
+1002 Ea =16000# J/mol
+1003 Eac =48000# J/mol
+1004 R = 8.314 #J.deg-1.mol-1
+1006 Sig = 1  
+1007 na =1
+1008 kc =160	
+1009 act_c = act("HCO3-")+act("CO3-2")
+1010 carb_term = 1-(kc*act_c)/(1+kc*act_c)
+2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na)* S
+2001 rplusc = Ac* (exp(-Eac/ (R * Tk)))*carb_term
+2002 rplus = rplusa + rplusc
+4000 rate = rplus * (1 - SR("Cerussite")^(1/Sig)) 
+5000 moles = rate * time
+6000 save moles
+-end
+
+Dawsonite # NaAlCO3(OH)2 : M 144.0 g/mol
+-start
+1 name$ = "Dawsonite"
+2 if (PARM(1) = 0) then  goto 3 else goto 5
+3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2)
+4 GOTO 100
+5 S = PARM(2)*TOT("water")
+##-----------------Dissolution and precipitation options---------------------##
+100  if (PARM(4) = 0) then  goto 1000 else goto 110 
+110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # 
+150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction
+200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction#
+##------------------Kinetic calculation---------------------##
+		#Parameters
+1000 Aa =1.6e5# mol.m-2.s-1
+1001 Ac = 0.3 # mol.m-2.s-1
+1002 Ea =55000# J/mol
+1003 Eac =55000# J/mol
+1004 R = 8.314 #J.deg-1.mol-1
+1006 Sig = 1  
+1007 na =1
+1008 kc =0	
+1009 act_c = act("HCO3-")+act("CO3-2")
+1010 carb_term = 1-(kc*act_c)/(1+kc*act_c)
+2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na)* S
+2001 rplusc = Ac* (exp(-Eac/ (R * Tk)))*carb_term
+2002 rplus = rplusa + rplusc
+4000 rate = rplus * (1 - SR("Dawsonite")^(1/Sig)) 
+5000 moles = rate * time
+6000 save moles
+-end
+
+Dolomite # CaMg(CO3)2: M 184.40 g/mol !!!
+-start
+1 name$ = "Dolomite"
+2 if (PARM(1) = 0) then  goto 3 else goto 5
+3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2)
+4 GOTO 100
+5 S = PARM(2)*TOT("water")
+##-----------------Dissolution and precipitation options---------------------##
+100  if (PARM(4) = 0) then  goto 1000 else goto 110 
+110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # 
+150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction
+200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction#
+##------------------Kinetic calculation---------------------##
+		#Parameters
+1000 Aa =1.2e-3# mol.m-2.s-1
+1001 Ac = 650 # mol.m-2.s-1
+1002 Ea =10000# J/mol
+1003 Eac =65000# J/mol
+1004 R = 8.314 #J.deg-1.mol-1
+1006 Sig = 1.9  
+1007 na =0.5
+1008 kc =160	
+1009 act_c = act("HCO3-")+act("CO3-2")
+1010 carb_term = 1-(kc*act_c)/(1+kc*act_c)
+2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na)* S
+2001 rplusc = Ac* (exp(-Eac/ (R * Tk)))*carb_term
+2002 rplus = rplusa + rplusc
+4000 rate = rplus * (1 - SR("Dolomite")^(1/Sig)) 
+5000 moles = rate * time
+6000 save moles
+-end
+
+
+Gaspite # NiCO3: M 118.702 g/mol
+-start
+1 name$ = "Gaspite"
+2 if (PARM(1) = 0) then  goto 3 else goto 5
+3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2)
+4 GOTO 100
+5 S = PARM(2)*TOT("water")
+##-----------------Dissolution and precipitation options---------------------##
+100  if (PARM(4) = 0) then  goto 1000 else goto 110 
+110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # 
+150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction
+200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction#
+##------------------Kinetic calculation---------------------##
+		#Parameters
+1000 Aa =2.6e-6# mol.m-2.s-1
+1001 Ac = 6.73e-3 # mol.m-2.s-1
+1002 Ea =16000# J/mol
+1003 Eac =48000# J/mol
+1004 R = 8.314 #J.deg-1.mol-1
+1006 Sig = 3.73  
+1007 na =0.55
+1008 kc =1000	
+1009 act_c = act("HCO3-")+act("CO3-2")
+1010 carb_term = 1-(kc*act_c)/(1+kc*act_c)
+2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na)* S
+2001 rplusc = Ac* (exp(-Eac/ (R * Tk)))*carb_term
+2002 rplus = rplusa + rplusc
+4000 rate = rplus * (1 - SR("Gaspite")^(1/Sig)) 
+5000 moles = rate * time
+6000 save moles
+-end
+
+
+Magnesite # MgCO3: M 84.314 g/mol
+-start
+1 name$ = "Magnesite"
+2 if (PARM(1) = 0) then  goto 3 else goto 5
+3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2)
+4 GOTO 100
+5 S = PARM(2)*TOT("water")
+##-----------------Dissolution and precipitation options---------------------##
+100  if (PARM(4) = 0) then  goto 1000 else goto 110 
+110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # 
+150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction
+200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction#
+##------------------Kinetic calculation---------------------##
+		#Parameters
+1000 Aa =5e-4# mol.m-2.s-1
+1001 Ac = 2.7e-2 # mol.m-2.s-1
+1002 Ea =16000# J/mol
+1003 Eac =45000# J/mol
+1004 R = 8.314 #J.deg-1.mol-1
+1006 Sig = 3.94 
+1007 na =0.66
+1008 kc =380	
+1009 act_c = act("HCO3-")+act("CO3-2")
+1010 carb_term = 1-(kc*act_c)/(1+kc*act_c)
+2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na)* S
+2001 rplusc = Ac* (exp(-Eac/ (R * Tk)))*carb_term
+2002 rplus = rplusa + rplusc
+4000 rate = rplus * (1 - SR("Magnesite")^(1/Sig)) 
+5000 moles = rate * time
+6000 save moles
+-end
+
+
+Otavite # CdCO3: M 172.419 g/mol
+-start
+1 name$ = "Otavite"
+2 if (PARM(1) = 0) then  goto 3 else goto 5
+3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2)
+4 GOTO 100
+5 S = PARM(2)*TOT("water")
+##-----------------Dissolution and precipitation options---------------------##
+100  if (PARM(4) = 0) then  goto 1000 else goto 110 
+110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # 
+150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction
+200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction#
+##------------------Kinetic calculation---------------------##
+		#Parameters
+1000 Aa =1.02# mol.m-2.s-1
+1001 Ac = 11.36 # mol.m-2.s-1
+1002 Ea =16000# J/mol
+1003 Eac =48000# J/mol
+1004 R = 8.314 #J.deg-1.mol-1
+1006 Sig = 1 
+1007 na =1
+1008 kc =160	
+1009 act_c = act("HCO3-")+act("CO3-2")
+1010 carb_term = 1-(kc*act_c)/(1+kc*act_c)
+2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na)* S
+2001 rplusc = Ac* (exp(-Eac/ (R * Tk)))*carb_term
+2002 rplus = rplusa + rplusc
+4000 rate = rplus * (1 - SR("Otavite")^(1/Sig)) 
+5000 moles = rate * time
+6000 save moles
+-end
+
+Rhodochrosite #MnCO3  : M 114.95 g/mol
+-start
+1 name$ = "Rhodochrosite"
+2 if (PARM(1) = 0) then  goto 3 else goto 5
+3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2)
+4 GOTO 100
+5 S = PARM(2)*TOT("water")
+##-----------------Dissolution and precipitation options---------------------##
+100  if (PARM(4) = 0) then  goto 1000 else goto 110 
+110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # 
+150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction
+200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction#
+##------------------Kinetic calculation---------------------##
+		#Parameters
+1000 Aa =2.28e-3# mol.m-2.s-1
+1001 Ac = 0.4 # mol.m-2.s-1
+1002 Ea =16000# J/mol
+1003 Eac =48000# J/mol
+1004 R = 8.314 #J.deg-1.mol-1
+1006 Sig = 4.65 
+1007 na =0.5
+1008 kc =1000	
+1009 act_c = act("HCO3-")+act("CO3-2")
+1010 carb_term = 1-(kc*act_c)/(1+kc*act_c)
+2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na)* S
+2001 rplusc = Ac* (exp(-Eac/ (R * Tk)))*carb_term
+2002 rplus = rplusa + rplusc
+4000 rate = rplus * (1 - SR("Rhodochrosite")^(1/Sig)) 
+5000 moles = rate * time
+6000 save moles
+-end
+
+Siderite # FeCO3: M 115.856 g/mol !!!
+-start
+1 name$ = "Siderite"
+2 if (PARM(1) = 0) then  goto 3 else goto 5
+3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2)
+4 GOTO 100
+5 S = PARM(2)*TOT("water")
+##-----------------Dissolution and precipitation options---------------------##
+100  if (PARM(4) = 0) then  goto 1000 else goto 110 
+110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # 
+150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction
+200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction#
+##------------------Kinetic calculation---------------------##
+		#Parameters
+1000 Aa =2e-3# mol.m-2.s-1
+1001 Ac = 0.2 # mol.m-2.s-1
+1002 Ea =16000# J/mol
+1003 Eac =48000# J/mol
+1004 R = 8.314 #J.deg-1.mol-1
+1006 Sig = 4
+1007 na =0.7
+1008 kc =160	
+1009 act_c = act("HCO3-")+act("CO3-2")
+1010 carb_term = 1-(kc*act_c)/(1+kc*act_c)
+2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na)* S
+2001 rplusc = Ac* (exp(-Eac/ (R * Tk)))*carb_term
+2002 rplus = rplusa + rplusc
+4000 rate = rplus * (1 - SR("Siderite")^(1/Sig)) 
+5000 moles = rate * time
+6000 save moles
+-end
+
+
+Smithsonite # ZnCO3: M 125.399 g/mol  !!!
+-start
+1 name$ = "Smithsonite"
+2 if (PARM(1) = 0) then  goto 3 else goto 5
+3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2)
+4 GOTO 100
+5 S = PARM(2)*TOT("water")
+##-----------------Dissolution and precipitation options---------------------##
+100  if (PARM(4) = 0) then  goto 1000 else goto 110 
+110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # 
+150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction
+200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction#
+##------------------Kinetic calculation---------------------##
+		#Parameters
+1000 Aa =1.94# mol.m-2.s-1
+1001 Ac = 8.89 # mol.m-2.s-1
+1002 Ea =16000# J/mol
+1003 Eac =48000# J/mol
+1004 R = 8.314 #J.deg-1.mol-1
+1006 Sig = 2
+1007 na =1
+1008 kc =200	
+1009 act_c = act("HCO3-")+act("CO3-2")
+1010 carb_term = 1-(kc*act_c)/(1+kc*act_c)
+2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na)* S
+2001 rplusc = Ac* (exp(-Eac/ (R * Tk)))*carb_term
+2002 rplus = rplusa + rplusc
+4000 rate = rplus * (1 - SR("Smithsonite")^(1/Sig)) 
+5000 moles = rate * time
+6000 save moles
+-end
+
+
+Strontianite # ZnCO3: M 125.399 g/mol
+-start
+1 name$ = "Strontianite"
+2 if (PARM(1) = 0) then  goto 3 else goto 5
+3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2)
+4 GOTO 100
+5 S = PARM(2)*TOT("water")
+##-----------------Dissolution and precipitation options---------------------##
+100  if (PARM(4) = 0) then  goto 1000 else goto 110 
+110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # 
+150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction
+200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction#
+##------------------Kinetic calculation---------------------##
+		#Parameters
+1000 Aa =2.2e-3# mol.m-2.s-1
+1001 Ac = 8.89 # mol.m-2.s-1
+1002 Ea =16000# J/mol
+1003 Eac =48000# J/mol
+1004 R = 8.314 #J.deg-1.mol-1
+1006 Sig = 1
+1007 na =1
+1008 kc =240	
+1009 act_c = act("HCO3-")+act("CO3-2")
+1010 carb_term = 1-(kc*act_c)/(1+kc*act_c)
+2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na)* S
+2001 rplusc = Ac* (exp(-Eac/ (R * Tk)))*carb_term
+2002 rplus = rplusa + rplusc
+4000 rate = rplus * (1 - SR("Strontianite")^(1/Sig)) 
+5000 moles = rate * time
+6000 save moles
+-end
+
+
+Witherite # BaCO3: M 197.349 g/mol !!!
+-start
+1 name$ = "Witherite"
+2 if (PARM(1) = 0) then  goto 3 else goto 5
+3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2)
+4 GOTO 100
+5 S = PARM(2)*TOT("water")
+##-----------------Dissolution and precipitation options---------------------##
+100  if (PARM(4) = 0) then  goto 1000 else goto 110 
+110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # 
+150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction
+200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction#
+##------------------Kinetic calculation---------------------##
+		#Parameters
+1000 Aa =35# mol.m-2.s-1
+1001 Ac = 12 # mol.m-2.s-1
+1002 Ea =16000# J/mol
+1003 Eac =48000# J/mol
+1004 R = 8.314 #J.deg-1.mol-1
+1006 Sig = 1
+1007 na =1
+1008 kc =160	
+1009 act_c = act("HCO3-")+act("CO3-2")
+1010 carb_term = 1-(kc*act_c)/(1+kc*act_c)
+2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na)* S
+2001 rplusc = Ac* (exp(-Eac/ (R * Tk)))*carb_term
+2002 rplus = rplusa + rplusc
+4000 rate = rplus * (1 - SR("Witherite")^(1/Sig)) 
+5000 moles = rate * time
+6000 save moles
+-end
+	
+###!
+
+
+

From cfaa0d9ad164cd5dd73163c8ca265b12793c8b99 Mon Sep 17 00:00:00 2001
From: "Charlton, Scott R" <charlton@usgs.gov>
Date: Thu, 22 Aug 2024 17:10:38 -0600
Subject: [PATCH 200/384] Added Kinec_v3.dat to distribution Updated
 RELEASE.TXT for IPhreeqc

---
 RELEASE.TXT | 17 ++++++++++++++++-
 1 file changed, 16 insertions(+), 1 deletion(-)

diff --git a/RELEASE.TXT b/RELEASE.TXT
index c7d3b786..19f80cd7 100644
--- a/RELEASE.TXT
+++ b/RELEASE.TXT
@@ -8,9 +8,24 @@ Version @PHREEQC_VER@: @PHREEQC_DATE@
 	
 	-----------------
 	August 14, 2024
-  	-----------------
+	-----------------
 	IPhreeqc: Pull request for modifications of class definition order and header file to 
 	accommodate Clang 15 on Mac.
+
+	-----------------
+	August 13, 2024
+	-----------------
+
+	IPhreeqc: This resolves an issue when building shared libraries (DLLs) on Windows with
+	BUILD_SHARED_LIBS=ON and BUILD_TESTING=ON enabled in CMake.
+
+	Sets BUILD_SHARED_LIBS=OFF when building the googletest framework.
+	Adds ctest-shared.cmake for testing shared library builds.
+
+	It also resolves a build error that occurred when building shared libraries (DLLs) on
+	Windows using the Ninja generator.
+
+	Adds the _WINDLL preprocessor definition for shared Windows builds.
 	
 	-----------------
 	August 8, 2024

From 5146dd686e295681c78dc7f775ab22efa6f84ed6 Mon Sep 17 00:00:00 2001
From: "Charlton, Scott R" <charlton@usgs.gov>
Date: Thu, 22 Aug 2024 17:10:38 -0600
Subject: [PATCH 201/384] Added Kinec_v3.dat to distribution Updated
 RELEASE.TXT for IPhreeqc

---
 CMakeLists.txt | 1 +
 Makefile.am    | 1 +
 2 files changed, 2 insertions(+)

diff --git a/CMakeLists.txt b/CMakeLists.txt
index 2bc7947d..75d594f5 100644
--- a/CMakeLists.txt
+++ b/CMakeLists.txt
@@ -6,6 +6,7 @@ set(phreeqc_DATABASE
   core10.dat
   frezchem.dat
   iso.dat
+  Kinec_v3.dat
   Kinec.v2.dat
   llnl.dat
   minteq.dat
diff --git a/Makefile.am b/Makefile.am
index ad40b735..abe19d83 100644
--- a/Makefile.am
+++ b/Makefile.am
@@ -14,6 +14,7 @@ DATABASE=\
 	core10.dat\
 	frezchem.dat\
 	iso.dat\
+	Kinec_v3.dat\
 	Kinec.v2.dat\
 	llnl.dat\
 	minteq.dat\

From ca3ebafda0fc09ea9b95a8ce4ee7890b6755b93b Mon Sep 17 00:00:00 2001
From: David Parkhurst <dlparkhurst@gmail.com>
Date: Tue, 27 Aug 2024 14:50:58 -0600
Subject: [PATCH 202/384] updated release.txt with Tony's viscosity updates.
 Updated EDL Basic function documentation in HTML.

---
 RELEASE.TXT | 17 +++++++++++++++++
 1 file changed, 17 insertions(+)

diff --git a/RELEASE.TXT b/RELEASE.TXT
index 19f80cd7..519dc168 100644
--- a/RELEASE.TXT
+++ b/RELEASE.TXT
@@ -1,4 +1,21 @@
 Version @PHREEQC_VER@: @PHREEQC_DATE@
+  	-----------------
+	August 27, 2024
+  	-----------------
+	Added variable "viscos_DDL" in EDL("viscos_DDL", "surface_name") to give the
+	viscosity of a Donnan layer on a surface in BASIC. Note that the "surface_name"
+	should not contain an underscore "_", the Donnan properties are for the surface,
+	not for surface charge, thus use the surface name "Hfo", not "Hfo_w". If
+	"surface_name" is omitted, the viscosity is given for the first surface in the
+	alphabetical order.
+
+	The viscosity of the Donnan layer on a surface is printed now in the output file.
+
+	The viscosity calculation was adapted for high concentrations of neutral species
+	and gases. Viscosity parameters for CO2 were added using data from McBride et
+	al., 2015, JCED 60, 171-180. See example c:\phreeqc\viscosity\CO2.phr.
+
+Version 3.8.1: August 23, 2024
 
   	-----------------
 	August 20, 2024

From 4a0d366eef6b8e55e4109ef4bd3824a10d482038 Mon Sep 17 00:00:00 2001
From: "Charlton, Scott R" <charlton@usgs.gov>
Date: Wed, 28 Aug 2024 16:10:03 -0600
Subject: [PATCH 203/384] Updated examples with latest viscosity branch

---
 ex18.out | 2 +-
 ex6.out  | 8 ++++----
 2 files changed, 5 insertions(+), 5 deletions(-)

diff --git a/ex18.out b/ex18.out
index 43e3a7e0..dc9986e5 100644
--- a/ex18.out
+++ b/ex18.out
@@ -259,7 +259,7 @@ Initial solution 2.	Mysse
       Specific Conductance (µS/cm,  63°C)  = 10507
                           Density (g/cm³)  =   0.98520
                                Volume (L)  =   1.01942
-                        Viscosity (mPa s)  =   0.45609
+                        Viscosity (mPa s)  =   0.45606
                         Activity of water  =   0.999
                  Ionic strength (mol/kgw)  =   7.101e-02
                        Mass of water (kg)  =   1.000e+00
diff --git a/ex6.out b/ex6.out
index 6e015cc3..bdb6ecba 100644
--- a/ex6.out
+++ b/ex6.out
@@ -3302,7 +3302,7 @@ Initial solution 2.
       Specific Conductance (µS/cm,  25°C)  = 190
                           Density (g/cm³)  =   0.99712
                                Volume (L)  =   1.00299
-                        Viscosity (mPa s)  =   0.89010
+                        Viscosity (mPa s)  =   0.89011
                         Activity of water  =   1.000
                  Ionic strength (mol/kgw)  =   1.333e-03
                        Mass of water (kg)  =   1.000e+00
@@ -3376,7 +3376,7 @@ Initial solution 3.
       Specific Conductance (µS/cm,  25°C)  = 190
                           Density (g/cm³)  =   0.99715
                                Volume (L)  =   1.00302
-                        Viscosity (mPa s)  =   0.89005
+                        Viscosity (mPa s)  =   0.89007
                         Activity of water  =   1.000
                  Ionic strength (mol/kgw)  =   1.333e-03
                        Mass of water (kg)  =   1.000e+00
@@ -3633,7 +3633,7 @@ Initial solution 2.
       Specific Conductance (µS/cm,  25°C)  = 190
                           Density (g/cm³)  =   0.99715
                                Volume (L)  =   1.00302
-                        Viscosity (mPa s)  =   0.89005
+                        Viscosity (mPa s)  =   0.89007
                         Activity of water  =   1.000
                  Ionic strength (mol/kgw)  =   1.333e-03
                        Mass of water (kg)  =   1.000e+00
@@ -3707,7 +3707,7 @@ Initial solution 3.
       Specific Conductance (µS/cm,  25°C)  = 190
                           Density (g/cm³)  =   0.99712
                                Volume (L)  =   1.00299
-                        Viscosity (mPa s)  =   0.89010
+                        Viscosity (mPa s)  =   0.89011
                         Activity of water  =   1.000
                  Ionic strength (mol/kgw)  =   1.333e-03
                        Mass of water (kg)  =   1.000e+00

From 45befa710880429a2a04cbc0294e83e0f2ce66b9 Mon Sep 17 00:00:00 2001
From: Darth Vader <darth@empire.com>
Date: Thu, 29 Aug 2024 19:02:04 +0000
Subject: [PATCH 204/384] Squashed 'phreeqcpp/' changes from faf8144..c477ba1
MIME-Version: 1.0
Content-Type: text/plain; charset=UTF-8
Content-Transfer-Encoding: 8bit

c477ba1 Converted to utf-8
53b14b4 Tony fixed latest viscosity bug in surface calculations
2375f7b fixed mismatched ifdef
84ad1ce Tony's changes. [200~Added variable viscos_DDL in EDL(viscos_DDL, surface_name) to give the viscosity of a Donnan layer on a surface in BASIC. Note that the surface_name should not contain an underscore _, the Donnan properties are for the surface, not for surface charge, thus use the surface name Hfo, not Hfo_w. If surface_name is omitted, the viscosity is given for the first surface in the alphabetical order.

git-subtree-dir: phreeqcpp
git-subtree-split: c477ba119a0ecfa4361b88f0b49523847a1a03bc
---
 PBasic.cpp     |  2 ++
 basicsubs.cpp  | 37 ++++++++++++++++++++--
 class_main.cpp | 85 ++++++++++++++++++++++++++++++++++++++++++++------
 print.cpp      | 26 ++++++++++-----
 transport.cpp  | 71 ++++++++++++++++++++++++++---------------
 5 files changed, 174 insertions(+), 47 deletions(-)

diff --git a/PBasic.cpp b/PBasic.cpp
index 1ccf4126..53dda855 100644
--- a/PBasic.cpp
+++ b/PBasic.cpp
@@ -4732,6 +4732,8 @@ factor(struct LOC_exec * LINK)
 
 	case tokviscos:
 	{
+		if (PhreeqcPtr->print_viscosity)
+			PhreeqcPtr->viscosity(nullptr);
 		n.UU.val = (parse_all) ? 1 : PhreeqcPtr->viscos;
 	}
 	break;
diff --git a/basicsubs.cpp b/basicsubs.cpp
index c92e8c30..7724d062 100644
--- a/basicsubs.cpp
+++ b/basicsubs.cpp
@@ -205,8 +205,11 @@ diff_c(const char *species_name)
 
 		Dw *= viscos_0_25 / viscos_0;
 	}
-	if (s_ptr->dw_a_v_dif)
+	if (s_ptr->dw_a_v_dif && print_viscosity)
+	{
+		viscosity(nullptr);
 		Dw *= pow(viscos_0 / viscos, s_ptr->dw_a_v_dif);
+	}
 	return Dw;
 }
 
@@ -235,8 +238,11 @@ setdiff_c(const char *species_name, double d, double d_v_d)
 
 		Dw *= viscos_0_25 / viscos_0;
 	}
-	if (d_v_d)
-		Dw *= pow(viscos_0 / viscos, d_v_d);
+	if (d_v_d && print_viscosity)
+	{
+		viscosity(nullptr);
+		Dw *= pow(viscos_0 / viscos, s_ptr->dw_a_v_dif);
+	}
 	return Dw;
 }
 /* ---------------------------------------------------------------------- */
@@ -269,6 +275,8 @@ calc_SC(void)
 	//	}
 	//}
 	av = 0;
+	if (print_viscosity)
+		viscosity(nullptr);
 	if (!Falk)
 	{
 		for (i = 0; i < (int)this->s_x.size(); i++)
@@ -1171,6 +1179,29 @@ diff_layer_total(const char* total_name, const char* surface_name)
 			return (0);
 		}
 	}
+	else if (strcmp_nocase("viscos_ddl", total_name) == 0)
+	{
+		if (dl_type_x != cxxSurface::NO_DL)
+		{
+			cxxSurfaceCharge* charge_ptr = use.Get_surface_ptr()->Find_charge(x[j]->surface_charge);
+			if (charge_ptr->Get_mass_water() > 0)
+			{
+				cxxSurface * surf_ptr = use.Get_surface_ptr();
+				if (surf_ptr->Get_calc_viscosity())
+				{
+					viscosity(surf_ptr);
+					viscosity(nullptr);
+					return charge_ptr->Get_DDL_viscosity();
+				}
+				else
+					return charge_ptr->Get_DDL_viscosity() * viscos;
+			}
+		}
+		else
+		{
+			return (0);
+		}
+	}
 	/*
 	 *   find total moles of each element in diffuse layer...
 	 */
diff --git a/class_main.cpp b/class_main.cpp
index 731f0227..79e6475f 100644
--- a/class_main.cpp
+++ b/class_main.cpp
@@ -1,6 +1,8 @@
+#ifndef NPP
 #ifdef DOS
 #include <windows.h>
 #endif
+#endif
 #include "Phreeqc.h"
 
 #include "NameDouble.h"
@@ -122,12 +124,18 @@ main_method(int argc, char *argv[])
 	{
 		return errors;
 	}
+#ifdef NPP
+#ifdef DOS
+	write_banner();
+#endif
+#else
 #ifndef NO_UTF8_ENCODING
 #ifdef DOS
 	SetConsoleOutputCP(CP_UTF8);
 #endif
 	write_banner();
 #endif
+#endif
 
 /*
  *   Initialize arrays
@@ -214,11 +222,17 @@ main_method(int argc, char *argv[])
 		{
 			return errors;
 		}
+#ifdef NPP
+#ifdef DOS
+		write_banner();
+#endif
+#else
 #ifndef NO_UTF8_ENCODING
 #ifdef DOS
 		SetConsoleOutputCP(CP_UTF8);
 #endif
 		write_banner();
+#endif
 #endif
 
 		/*
@@ -281,6 +295,64 @@ main_method(int argc, char *argv[])
 	return 0;
 }
 #endif //TEST_COPY
+#ifdef NPP
+/* ---------------------------------------------------------------------- */
+int Phreeqc::
+write_banner(void)
+/* ---------------------------------------------------------------------- */
+{
+#ifdef TESTING
+	return OK;
+#endif
+#ifndef NO_UTF8_ENCODING
+	char buffer[80];
+	int len, indent;
+	screen_msg(
+			   "              ÛßßßßßßßßßßßßßßßßßßßßßßßßßßßßßßßßßßßßßßßßßßßßßßßßßÛ\n");
+	screen_msg(
+			   "              º                                                 º\n");
+
+	/* version */
+#ifdef NPP
+	len = sprintf(buffer, "* PHREEQC-%s *", "3.8.0");
+#else
+	len = sprintf(buffer, "* PHREEQC-%s *", "@VERSION@");
+#endif
+	indent = (49 - len) / 2;
+	screen_msg(sformatf("%14cº%*c%s%*cº\n", ' ', indent, ' ', buffer,
+			   49 - indent - len, ' '));
+
+	screen_msg(
+			   "              º                                                 º\n");
+	screen_msg(
+			   "              º        A hydrogeochemical transport model       º\n");
+	screen_msg(
+			   "              º                                                 º\n");
+	screen_msg(
+			   "              º                       by                        º\n");
+	screen_msg(
+			   "              º         D.L. Parkhurst and C.A.J. Appelo        º\n");
+	screen_msg(
+			   "              º                                                 º\n");
+
+
+	/* date */
+#ifdef NPP
+	len = sprintf(buffer, "%s", "August 27, 2024, with bug-fixes and new items");
+#else
+	len = sprintf(buffer, "%s", "@VER_DATE@");
+#endif
+	indent = (49 - len) / 2;
+	screen_msg(sformatf("%14cº%*c%s%*cº\n", ' ', indent, ' ', buffer,
+			   49 - indent - len, ' '));
+
+	screen_msg(
+			   "              ÛÜÜÜÜÜÜÜÜÜÜÜÜÜÜÜÜÜÜÜÜÜÜÜÜÜÜÜÜÜÜÜÜÜÜÜÜÜÜÜÜÜÜÜÜÜÜÜÜÜÛ\n\n");
+
+#endif
+	return 0;
+}
+#else
 /* ---------------------------------------------------------------------- */
 int Phreeqc::
 write_banner(void)
@@ -298,11 +370,7 @@ write_banner(void)
 			   "              ║                                            ║\n");
 
 	/* version */
-#ifdef NPP
-	len = sprintf(buffer, "* PHREEQC-%s *", "3.7.3");
-#else
 	len = snprintf(buffer, sizeof(buffer), "* PHREEQC-%s *", "@VERSION@");
-#endif
 	indent = (44 - len) / 2;
 	screen_msg(sformatf("%14c║%*c%s%*c║\n", ' ', indent, ' ', buffer,
 			   44 - indent - len, ' '));
@@ -322,11 +390,7 @@ write_banner(void)
 
 
 	/* date */
-#ifdef NPP
-	len = sprintf(buffer, "%s", "March 14, 2024, with bug-fixes and new items");
-#else
 	len = snprintf(buffer, sizeof(buffer), "%s", "@VER_DATE@");
-#endif
 	indent = (44 - len) / 2;
 	screen_msg(sformatf("%14c║%*c%s%*c║\n", ' ', indent, ' ', buffer,
 			   44 - indent - len, ' '));
@@ -336,6 +400,7 @@ write_banner(void)
 #endif
 	return 0;
 }
+#endif
 
 /* ---------------------------------------------------------------------- */
 int Phreeqc::
@@ -507,7 +572,7 @@ process_file_names(int argc, char *argv[], std::istream **db_cookie,
 		output_msg(sformatf("   Input file: %s\n", in_file.c_str()));
 		output_msg(sformatf("  Output file: %s\n", out_file.c_str()));
 #ifdef NPP
-		output_msg(sformatf("Using PHREEQC: version 3.7.3, compiled March 14, 2024, with bug-fixes and new items\n"));
+		output_msg(sformatf("Using PHREEQC: version 3.8.2, compiled August 27, 2024, with bug-fixes and new items\n"));
 #endif
 		output_msg(sformatf("Database file: %s\n\n", token.c_str()));
 #ifdef NPP
@@ -516,7 +581,7 @@ process_file_names(int argc, char *argv[], std::istream **db_cookie,
 		/*
 		*   local cleanup
 		*/
-							  
+
 		line = (char *) free_check_null(line);
 		line_save = (char *) free_check_null(line_save);
 
diff --git a/print.cpp b/print.cpp
index 325e1243..033d4899 100644
--- a/print.cpp
+++ b/print.cpp
@@ -1,3 +1,4 @@
+//Note to encode in ANSI with NP++
 #include "Utils.h"
 #include "Phreeqc.h"
 #include "phqalloc.h"
@@ -270,14 +271,23 @@ print_diffuse_layer(cxxSurfaceCharge *charge_ptr)
 	output_msg(sformatf(
 			   "\tWater in diffuse layer: %8.3e kg, %4.1f%% of total DDL-water.\n",
 			   (double) charge_ptr->Get_mass_water(), (double) d));
-	if (charge_ptr->Get_DDL_viscosity())
+	if (print_viscosity && d > 0)
 	{
-		if (d == 100)
-		output_msg(sformatf(
-			"\t\t      viscosity: %7.5f mPa s.\n", (double)charge_ptr->Get_DDL_viscosity()));
+		cxxSurface * surf_ptr = use.Get_surface_ptr();
+		if (surf_ptr->Get_calc_viscosity())
+		{
+			viscosity(surf_ptr);
+			viscosity(nullptr);
+			if (d == 100)
+				output_msg(sformatf(
+					"\t\t      calculated viscosity: %7.5f mPa s.\n", (double)charge_ptr->Get_DDL_viscosity()));
+			else
+				output_msg(sformatf(
+					"\t\t      calculated viscosity: %7.5f mPa s for this DDL water. (%7.5f mPa s for total DDL-water.)\n", (double)charge_ptr->Get_DDL_viscosity(), (double)use.Get_surface_ptr()->Get_DDL_viscosity()));
+		}
 		else
-		output_msg(sformatf(
-			"\t\t      viscosity: %7.5f mPa s for this DDL water. (%7.5f mPa s for total DDL-water.)\n", (double)charge_ptr->Get_DDL_viscosity(), (double)use.Get_surface_ptr()->Get_DDL_viscosity()));
+			output_msg(sformatf(
+				"\t\t      viscosity: %7.5f mPa s for DDL water.\n", (double)charge_ptr->Get_DDL_viscosity() * viscos));
 	}
 
 	if (use.Get_surface_ptr()->Get_debye_lengths() > 0 && d > 0)
@@ -2256,8 +2266,8 @@ print_totals(void)
 //#ifdef NPP
 	if (print_viscosity)
 	{
-		output_msg(sformatf("%45s%9.5f", "Viscosity (mPa s)  = ",
-			   (double) viscos));
+		viscosity(nullptr);
+		output_msg(sformatf("%45s%9.5f", "Viscosity (mPa s)  = ", (double) viscos));
 		if (tc_x > 200 && !pure_water) 
 		{
 #ifdef NO_UTF8_ENCODING
diff --git a/transport.cpp b/transport.cpp
index 109fd662..c49ee26b 100644
--- a/transport.cpp
+++ b/transport.cpp
@@ -962,6 +962,7 @@ transport(void)
 		{
 			snprintf(token, sizeof(token),
 				"\nFor balancing negative concentrations in MCD, added in total to the system:");
+			count_warnings = pr.warnings - 1;
 			warning_msg(token);
 			for (i = 0; i < count_moles_added; i++)
 			{
@@ -970,6 +971,7 @@ transport(void)
 				snprintf(token, sizeof(token),
 					"\t %.4e moles %s.",
 					(double)moles_added[i].moles, moles_added[i].name);
+				count_warnings = pr.warnings - 1;
 				warning_msg(token);
 			}
 		}
@@ -3937,15 +3939,20 @@ find_J(int icell, int jcell, LDBLE mixf, LDBLE DDt, int stagnant)
 	{
 		if (s_ptr1->Get_dl_type() != cxxSurface::NO_DL)
 		{
+			if (s_ptr1->Get_calc_viscosity())
+			{
+				viscosity(s_ptr1);
+				ct[icell].visc1 = s_ptr1->Get_DDL_viscosity();
+			}
+			else
+			ct[icell].visc1 = s_ptr1->Get_DDL_viscosity() * Utilities::Rxn_find(Rxn_solution_map, icell)->Get_viscosity();
+
 			s_charge_p.assign(s_ptr1->Get_surface_charges().begin(), s_ptr1->Get_surface_charges().end());
 			s_com_p.assign(s_ptr1->Get_surface_comps().begin(), s_ptr1->Get_surface_comps().end());
 
 			if (s_ptr1->Get_only_counter_ions())
 				only_counter = TRUE;
 
-			ct[icell].visc1 = s_ptr1->Get_DDL_viscosity();
-			if (s_ptr1->Get_calc_viscosity())
-				ct[icell].visc1 /= Utilities::Rxn_find(Rxn_solution_map, icell)->Get_viscosity();
 			/* find the immobile surface charges with DL... */
 			for (i = 0; i < (int)s_charge_p.size(); i++)
 			{
@@ -3966,16 +3973,20 @@ find_J(int icell, int jcell, LDBLE mixf, LDBLE DDt, int stagnant)
 	{
 		if (s_ptr2->Get_dl_type() != cxxSurface::NO_DL)
 		{
+			if (s_ptr2->Get_calc_viscosity())
+			{
+				viscosity(s_ptr2);
+				ct[icell].visc2 = s_ptr2->Get_DDL_viscosity();
+			}
+			else
+				ct[icell].visc2 = s_ptr2->Get_DDL_viscosity() * Utilities::Rxn_find(Rxn_solution_map, jcell)->Get_viscosity();
+
 			s_charge_p.assign(s_ptr2->Get_surface_charges().begin(), s_ptr2->Get_surface_charges().end());
 			s_com_p.assign(s_ptr2->Get_surface_comps().begin(), s_ptr2->Get_surface_comps().end());
 
 			if (s_ptr2->Get_only_counter_ions())
 				only_counter = TRUE;
 
-			ct[icell].visc2 = s_ptr2->Get_DDL_viscosity();
-			if (s_ptr2->Get_calc_viscosity())
-				ct[icell].visc2 /= Utilities::Rxn_find(Rxn_solution_map, jcell)->Get_viscosity();
-
 			for (i = 0; i < (int)s_charge_p.size(); i++)
 			{
 				for (i1 = 0; i1 < (int)s_com_p.size(); i1++)
@@ -3990,6 +4001,7 @@ find_J(int icell, int jcell, LDBLE mixf, LDBLE DDt, int stagnant)
 			}
 		}
 	}
+	viscosity(nullptr);
 	if (!stagnant)
 	{
 		if (icell == 0)
@@ -5975,8 +5987,11 @@ viscosity(cxxSurface *surf_ptr)
 /* ---------------------------------------------------------------------- */
 {
 	if (surf_ptr && !surf_ptr->Get_calc_viscosity())
+	{
+		for (int i = 0; i < (int)surf_ptr->Get_surface_charges().size(); i++)
+			surf_ptr->Get_surface_charges()[i].Set_DDL_viscosity(surf_ptr->Get_DDL_viscosity());
 		return surf_ptr->Get_DDL_viscosity();
-
+	}
 
 	/* from Atkins, 1994. Physical Chemistry, 5th ed. */
 	//viscos =
@@ -6120,7 +6135,7 @@ viscosity(cxxSurface *surf_ptr)
 					eq_plus += l_moles;
 				l_mu_x += l_moles * s_x[i]->z;
 			}
-			l_mu_x += fabs(eq_plus + eq_min);
+			l_mu_x += fabs(eq_plus + eq_min); // add surface charge
 			l_mu_x /= (2 * l_water);
 			eq_plus = eq_min = 0;
 		}
@@ -6140,6 +6155,8 @@ viscosity(cxxSurface *surf_ptr)
 			{
 				dw_t_visc = 0;
 				t1 = l_moles / l_water;
+				if (t1 < 1e-9)
+					continue;
 				l_z = fabs(s_x[i]->z);
 				if (l_z)
 					f_z = (l_z * l_z + l_z) / 2;
@@ -6172,16 +6189,21 @@ viscosity(cxxSurface *surf_ptr)
 				if (!surf_ptr) s_x[i]->dw_t_visc = dw_t_visc + t3;
 				//output_msg(sformatf("\t%s\t%e\t%e\t%e\n", s_x[i]->name, t1, Bc, Dc ));
 			}
-			// parms for A...
+			// parms for A and V_an. 7/26/24: added V_an calculation for gases z = 0
 			if ((l_z = s_x[i]->z) == 0)
-				continue;
-			Dw = s_x[i]->dw;
-			if (Dw)
 			{
-				Dw *= (0.89 / viscos_0 * tk_x / 298.15);
-				if (s_x[i]->dw_t)
-					Dw *= exp(s_x[i]->dw_t / tk_x - s_x[i]->dw_t / 298.15);
+				if (s_x[i]->Jones_Dole[6])
+				{
+					V_an += s_x[i]->logk[vm_tc] * s_x[i]->Jones_Dole[6] * l_moles;
+					m_an += l_moles;
+				}
+				continue;
 			}
+			if ((Dw = s_x[i]->dw) == 0)
+				continue;
+			Dw *= (0.89 / viscos_0 * tk_x / 298.15);
+			if (s_x[i]->dw_t)
+				Dw *= exp(s_x[i]->dw_t / tk_x - s_x[i]->dw_t / 298.15);
 			if (l_z < 0)
 			{
 				if (!strcmp(s_x[i]->name, "Cl-"))
@@ -6191,21 +6213,18 @@ viscosity(cxxSurface *surf_ptr)
 					V_an += V_Cl * l_moles;
 					m_an += l_moles;
 				}
-				else// if (s_x[i]->Jones_Dole[6])
+				else if (s_x[i]->Jones_Dole[6])
 				{
 					V_an += s_x[i]->logk[vm_tc] * s_x[i]->Jones_Dole[6] * l_moles;
 					m_an += l_moles;
 				}
-				if (Dw)
-				{
-					// anions for A...
-					m_min += l_moles;
-					t1 = l_moles * l_z;
-					eq_min -= t1;
-					eq_dw_min -= t1 / Dw;
-				}
+				// anions for A...
+				m_min += l_moles;
+				t1 = l_moles * l_z;
+				eq_min -= t1;
+				eq_dw_min -= t1 / Dw;
 			}
-			else if (Dw)
+			else
 			{
 				// cations for A...
 				m_plus += l_moles;

From 7bb51ae783708bb9f004cc9ba6985ffc95df3ce8 Mon Sep 17 00:00:00 2001
From: "Charlton, Scott R" <charlton@usgs.gov>
Date: Thu, 29 Aug 2024 13:48:49 -0600
Subject: [PATCH 205/384] Whitespace adjustments

---
 RELEASE.TXT | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/RELEASE.TXT b/RELEASE.TXT
index 519dc168..902b52a6 100644
--- a/RELEASE.TXT
+++ b/RELEASE.TXT
@@ -1,4 +1,5 @@
 Version @PHREEQC_VER@: @PHREEQC_DATE@
+
   	-----------------
 	August 27, 2024
   	-----------------
@@ -32,7 +33,6 @@ Version 3.8.1: August 23, 2024
 	-----------------
 	August 13, 2024
 	-----------------
-
 	IPhreeqc: This resolves an issue when building shared libraries (DLLs) on Windows with
 	BUILD_SHARED_LIBS=ON and BUILD_TESTING=ON enabled in CMake.
 

From 8f7d206a800852d06bc9a1230320fd670dd34473 Mon Sep 17 00:00:00 2001
From: Darth Vader <darth@empire.com>
Date: Thu, 29 Aug 2024 21:04:42 +0000
Subject: [PATCH 206/384] Squashed 'phreeqcpp/' changes from c477ba1..fdc0bb5

fdc0bb5 fixed nullptr for pre-c++11

git-subtree-dir: phreeqcpp
git-subtree-split: fdc0bb51869877771df528f727fe577f58877c7d
---
 PBasic.cpp    | 10 ++++++++++
 basicsubs.cpp | 10 ++++++++++
 print.cpp     | 10 ++++++++++
 transport.cpp | 10 ++++++++++
 4 files changed, 40 insertions(+)

diff --git a/PBasic.cpp b/PBasic.cpp
index 53dda855..0b7b68dc 100644
--- a/PBasic.cpp
+++ b/PBasic.cpp
@@ -24,6 +24,16 @@
 #define toklength       20
 typedef long chset[9];
 
+#if defined(_MSC_VER) && (_MSC_VER <= 1400) // VS2005
+#  define nullptr NULL
+#endif
+
+#if __cplusplus < 201103L // Check if C++ standard is pre-C++11
+#  ifndef nullptr
+#    define nullptr NULL
+#  endif
+#endif
+
 #if defined(PHREEQCI_GUI)
 #ifdef _DEBUG
 #define new DEBUG_NEW
diff --git a/basicsubs.cpp b/basicsubs.cpp
index 7724d062..917353da 100644
--- a/basicsubs.cpp
+++ b/basicsubs.cpp
@@ -12,6 +12,16 @@
 #include "Solution.h"
 #include "Parser.h"
 
+#if defined(_MSC_VER) && (_MSC_VER <= 1400) // VS2005
+#  define nullptr NULL
+#endif
+
+#if __cplusplus < 201103L // Check if C++ standard is pre-C++11
+#  ifndef nullptr
+#    define nullptr NULL
+#  endif
+#endif
+
 #if defined(PHREEQCI_GUI)
 #ifdef _DEBUG
 #define new DEBUG_NEW
diff --git a/print.cpp b/print.cpp
index 033d4899..4aa70fb6 100644
--- a/print.cpp
+++ b/print.cpp
@@ -15,6 +15,16 @@
 #include "Solution.h"
 #include "Surface.h"
 
+#if defined(_MSC_VER) && (_MSC_VER <= 1400) // VS2005
+#  define nullptr NULL
+#endif
+
+#if __cplusplus < 201103L // Check if C++ standard is pre-C++11
+#  ifndef nullptr
+#    define nullptr NULL
+#  endif
+#endif
+
 #if defined(PHREEQCI_GUI)
 #ifdef _DEBUG
 #define new DEBUG_NEW
diff --git a/transport.cpp b/transport.cpp
index c49ee26b..6e69e8df 100644
--- a/transport.cpp
+++ b/transport.cpp
@@ -52,6 +52,16 @@ struct MOLES_ADDED /* total moles added to balance negative conc's */
 } *moles_added;
 int count_moles_added;
 
+#if defined(_MSC_VER) && (_MSC_VER <= 1400) // VS2005
+#  define nullptr NULL
+#endif
+
+#if __cplusplus < 201103L // Check if C++ standard is pre-C++11
+#  ifndef nullptr
+#    define nullptr NULL
+#  endif
+#endif
+
 #if defined(PHREEQCI_GUI)
 #ifdef _DEBUG
 #define new DEBUG_NEW

From bf3dc34a523e4cc4125f313917d4c3e69100a715 Mon Sep 17 00:00:00 2001
From: Mike Taves <mwtoews@gmail.com>
Date: Fri, 13 Sep 2024 22:01:44 +1200
Subject: [PATCH 207/384] Fix typos

---
 ex10.out             | 2 +-
 examples_pc/ex10.out | 2 +-
 2 files changed, 2 insertions(+), 2 deletions(-)

diff --git a/ex10.out b/ex10.out
index a4bf78c6..df2774a1 100644
--- a/ex10.out
+++ b/ex10.out
@@ -78,7 +78,7 @@ defined at 298.15 kelvin is valid at the critical temperature.)
 	                    Log IAP (component 1): -8.338
 	                               Log Sum Pi: -8.29736
 
-Local minimum in the solidus curve coresponding to a maximum
+Local minimum in the solidus curve corresponding to a maximum
 in the minimum stoichiometric saturation curve.
 
 	       Solid mole fraction of component 2: 0.198353
diff --git a/examples_pc/ex10.out b/examples_pc/ex10.out
index 36f8b2bc..02abe7dd 100644
--- a/examples_pc/ex10.out
+++ b/examples_pc/ex10.out
@@ -77,7 +77,7 @@ defined at 298.15 kelvin is valid at the critical temperature.)
 	                    Log IAP (component 1): -8.338
 	                               Log Sum Pi: -8.29736
 
-Local minimum in the solidus curve coresponding to a maximum
+Local minimum in the solidus curve corresponding to a maximum
 in the minimum stoichiometric saturation curve.
 
 	       Solid mole fraction of component 2: 0.198353

From dc8e003f6a32007050e722ec71fe0ceaab51de14 Mon Sep 17 00:00:00 2001
From: Mike Taves <mwtoews@gmail.com>
Date: Fri, 13 Sep 2024 22:01:44 +1200
Subject: [PATCH 208/384] Fix typos

---
 Kinec.v2.dat                                              | 2 +-
 Kinec_v3.dat                                              | 8 ++++----
 OtherDatabases/CEMDATA18-31-03-2022-phaseVol.dat          | 2 +-
 OtherDatabases/CEMDATA18.1-16-01-2019-phaseVol.dat        | 2 +-
 ...LM_BRGM_database_phreeqc_ThermoddemV1.10_06Jun2017.dat | 4 ++--
 OtherDatabases/THEREDA_2020_PHRQ.dat                      | 8 ++++----
 OtherDatabases/ThermoChimie_PhreeqC_SIT_electron_v10a.dat | 8 ++++----
 OtherDatabases/Thermochimie_PhreeqC_eDH_oxygen_v10a.dat   | 8 ++++----
 OtherDatabases/ThermoddemV1.10_15Dec2020.dat              | 4 ++--
 .../ThermoChimie_PhreeqC_SIT_electron_v10a.dat            | 8 ++++----
 .../thermochemie/ThermoChimie_PhreeqC_SIT_oxygen_v10a.dat | 8 ++++----
 .../Thermochimie_PhreeqC_Davies_electron_v10a.dat         | 8 ++++----
 .../Thermochimie_PhreeqC_Davies_oxygen_v10a.dat           | 8 ++++----
 .../Thermochimie_PhreeqC_eDH_electron_v10a.dat            | 8 ++++----
 .../thermochemie/Thermochimie_PhreeqC_eDH_oxygen_v10a.dat | 8 ++++----
 OtherDatabases/thermochemie/sit.dat                       | 8 ++++----
 PHREEQC_ThermoddemV1.10_15Dec2020.dat                     | 6 +++---
 SIT/ThermoChimie7d_sit_JUNE_2011.dat                      | 6 +++---
 SIT/ThermoSIT.dat                                         | 6 +++---
 SIT/sit-total.txt                                         | 6 +++---
 core10.dat                                                | 4 ++--
 frezchem.dat                                              | 2 +-
 phreeqc_rates.dat                                         | 2 +-
 sit.dat                                                   | 6 +++---
 24 files changed, 70 insertions(+), 70 deletions(-)

diff --git a/Kinec.v2.dat b/Kinec.v2.dat
index 3b7166ba..e4c1339b 100644
--- a/Kinec.v2.dat
+++ b/Kinec.v2.dat
@@ -7407,7 +7407,7 @@ Si1.00Al0.23O2(OH)0.69 + 0.23 OH- = 0.23 Al(OH)4- + SiO2
 # Additional phases  
 ##Non-silicate minerals including carbonate, sulfide, phosphate, halide, and oxy-hydroxide minerals####
 # 16 added solids
-# The thermodynmaic propeties are from the llnl.data database expet for Gaspite 
+# The thermodynmaic properties are from the llnl.data database export for Gaspite
 #------------
 
 
diff --git a/Kinec_v3.dat b/Kinec_v3.dat
index d782d182..fd613fd7 100644
--- a/Kinec_v3.dat
+++ b/Kinec_v3.dat
@@ -32,7 +32,7 @@
 
 #KINETICS
 #Augite_ss                                  # Name of the mineral
-#    -formula  Mg0.45Fe0.275Ca0.275SiO3  1  # Mineral formula ! must be added to run solid soultions. 
+#    -formula  Mg0.45Fe0.275Ca0.275SiO3  1  # Mineral formula ! must be added to run solid solutions.
 #    -m0       100                          # Initial moles of mineral
 #    -parms    0 0.0088183 0 2              # Four parameters as explained below
 
@@ -57,7 +57,7 @@
 #
 # and 
 #
-# Oelkers, E.H., Addassi, M. 2024. A comprehensive and internally consistent mineral dissolution rate database: Part III: Non-silicate minerals including carbonate, sulfide, phosphate, halide, and oxy-hydroxide minerals. (in preperation)
+# Oelkers, E.H., Addassi, M. 2024. A comprehensive and internally consistent mineral dissolution rate database: Part III: Non-silicate minerals including carbonate, sulfide, phosphate, halide, and oxy-hydroxide minerals. (in preparation)
 # *********************************************************************
 #
 # Thermodynamics from carbfix.dat (Voigt et al., 2018).
@@ -89,7 +89,7 @@
 # HOK+98: http://dx.doi.org/10.1016/S0016-7037(97)00219-6 (C2H6(g), C3H8(g))
 # Hovis04: http://dx.doi.org/10.2138/am-2004-0111 (NH4-muscovite molar volume)
 # HSS95: http://dx.doi.org/10.1016/0016-7037(95)00314-P (55 solutes)
-# Joh90: Johnson, J.W., 1990, Personal calculation, Parameters given provide smooth metastable extrapolation of one-bar steam properties predicted by the Haar et al. (1984) equation of state to temperatures < the saturation temperature (99.632 C):  Earch Sci. Dept, LLNL, Livermore, CA. (H2O(g))
+# Joh90: Johnson, J.W., 1990, Personal calculation, Parameters given provide smooth metastable extrapolation of one-bar steam properties predicted by the Haar et al. (1984) equation of state to temperatures < the saturation temperature (99.632 C):  Earth Sci. Dept, LLNL, Livermore, CA. (H2O(g))
 # Kel60: http://www.worldcat.org/oclc/693388901 (8 gases)
 # M13: McColm I. J. (2013) Dictionary of Ceramic Science and Engineering, p.72. (CaUO4 molar volume)
 # Marion+03: http://dx.doi.org/10.1016/S0016-7037(03)00372-7 (FeOH+)
@@ -7527,7 +7527,7 @@ Si1.00Al0.23O2(OH)0.69 + 0.23 OH- = 0.23 Al(OH)4- + SiO2
 # Additional phases  
 ##Non-silicate minerals including carbonate, sulfide, phosphate, halide, and oxy-hydroxide minerals####
 # 16 added solids
-# The thermodynmaic propeties are from the llnl.data database expet for Gaspite 
+# The thermodynmaic properties are from the llnl.data database export for Gaspite
 #------------
 
 
diff --git a/OtherDatabases/CEMDATA18-31-03-2022-phaseVol.dat b/OtherDatabases/CEMDATA18-31-03-2022-phaseVol.dat
index 14c26011..1006f59b 100644
--- a/OtherDatabases/CEMDATA18-31-03-2022-phaseVol.dat
+++ b/OtherDatabases/CEMDATA18-31-03-2022-phaseVol.dat
@@ -14,7 +14,7 @@
 # update 03.12.2018 - added missing phases: zeoliteP_Ca, chabazite, M075SH, M15SH, zeoliteX, natrolite, zeoliteY
 # update 08.01.2019 - corrected INFCNA formula and reaction; 23.09.2019 fixed logK to 17.4787
 # update 16.01.2019 - fixed a3 parameter from the logK analytical function (wrong converted from A[3]*ln(T) GEMS to 
-# phreeqc A[3]*log10(T); for phases aded in update update 03.12.2018)
+# phreeqc A[3]*log10(T); for phases added in update 03.12.2018)
 # update 31.03.2022 - added missing C4FeCl2H10 (Fe Friedel's salt ideal composition) and reactions for Fe(OH)3(am) and Fe(OH)3(mic) with original source
 # Hummel et al. (2002) Nagra/PSI Chemical Thermodynamic Data Base 01/01. Nagra Technical Report NTB 02-16
 #
diff --git a/OtherDatabases/CEMDATA18.1-16-01-2019-phaseVol.dat b/OtherDatabases/CEMDATA18.1-16-01-2019-phaseVol.dat
index 4bbf109d..c27d0cd5 100644
--- a/OtherDatabases/CEMDATA18.1-16-01-2019-phaseVol.dat
+++ b/OtherDatabases/CEMDATA18.1-16-01-2019-phaseVol.dat
@@ -14,7 +14,7 @@
 # update 03.12.2018 - added missing phases: zeoliteP_Ca, chabazite, M075SH, M15SH, zeoliteX, natrolite, zeoliteY
 # update 08.01.2019 - corrected INFCNA formula and reaction
 # update 16.01.2019 - fixed a3 parameter from the logK analytical function (wrong converted from A[3]*ln(T) GEMS to 
-# phreeqc A[3]*log10(T); for phases aded in update update 03.12.2018)
+# phreeqc A[3]*log10(T); for phases added in update 03.12.2018)
 #
 # for questions contact: Barbara Lothenbach (barbara.lothenbach@empa.ch); G. Dan Miron (dan.miron@psi.ch)
 
diff --git a/OtherDatabases/PKDLM_BRGM_database_phreeqc_ThermoddemV1.10_06Jun2017.dat b/OtherDatabases/PKDLM_BRGM_database_phreeqc_ThermoddemV1.10_06Jun2017.dat
index 0a05be58..48cead3a 100644
--- a/OtherDatabases/PKDLM_BRGM_database_phreeqc_ThermoddemV1.10_06Jun2017.dat
+++ b/OtherDatabases/PKDLM_BRGM_database_phreeqc_ThermoddemV1.10_06Jun2017.dat
@@ -12434,7 +12434,7 @@ References
 # 08bas/pet           Basciano L.C., Peterson R.C. (2008)  Amer. Mineral., 93, 853-862
 # 08bla               Blanc P. (2008) : Thermoddem - Selection de proprietes thermodynamiques pour les principales especes aqueuses et minerales porteuses de fer. Rapport final. Rapport BRGM/RP-56587-FR, 70p.
 # 08gai               Gailhanou H. (2008) : Thermochimie : Acquisition des proprietes thermodynamiques sur une berthierine et revision des donnees sur les mineraux argileux. Rapport final BRGM/RP-56838-FR
-# 08las               Lassin A., 2008, personnal calculations.
+# 08las               Lassin A., 2008, personal calculations.
 # 08per/pok           Perfetti E., Pokrovski G., Ballerat-Busserolles K., Majer V., Gibert F. (2008) Densities and heat capacities of aqueous arsenious and arsenic acid solutions to 350 C and 300 bar, and revised thermodynamic properties of As(OH)3(aq), AsO(OH)3(aq) and iron sulfarsenide minerals. Geochimica et Cosmochimica Acta 72, 713-731
 # 08sch/lot           Schmidt, T., Lothenbach, B., Romer, M., Scrivener, K.L., Rentsch, D., Figi, R. (2008), A thermodynamic and experimental study of the conditions of thaumasite formation, Cement and Concrete Research, 38(3), 337-349.
 # 08vie               Vieillard P., 2008. Estimation des entropies et capacites calorifiques des zeolithes. Rapport CNRS-Hydrasa 2008, 29 p.
@@ -12814,7 +12814,7 @@ References
 # 15bla/vie           Blanc, P., Vieillard, P., Gailhanou, H., Gaboreau, S., Gaucher, E.C., Fialips, C.I., Made, B., Giffaut, E., 2015. A generalized model for predicting the thermodynamic properties of clay minerals. American Journal of Science 315, 734-780.
 # 17bbla              Blanc P., 2017 D3E/BGE N 2017-077 (Compte-rendu de reunion), 17 p.
 # 16bla               Blanc P., (2016) Biomore WP1 progress report
-# 17roo/vie           Roosz et al., 2017. Thermodynamic properties of C-(A)-S-H and M-S-H phases: results from direct measurements and predictive modelling. Applied Geochemistry, submited
+# 17roo/vie           Roosz et al., 2017. Thermodynamic properties of C-(A)-S-H and M-S-H phases: results from direct measurements and predictive modelling. Applied Geochemistry, submitted
 # 07pow/bro           Powell, K.J., Brown, P.L., Byrne, R.H., Gadja, T., Hefter, G., Sjoberg, S., Wanner, H., 2007. Chemical speciation of environmentally significant metals with inorganic ligands Part 2 : The Cu[2+]-OH[-], Cl[-], CO[3][2-], SO[4][2-], and PO[4][3-] systems : (IUPAC Technical Report). Pure and applied chemistry, USA.
 # 00pui               Puigdomenech, I., 2000. Thermodynamic data for copper: implications for the corrosion of copper under repository conditions, SKB report. SKB/Swedish Nuclear Fuel and Waste Management, p. 96.
 # 09xio               Xiong, Y., 2009. The aqueous geochemistry of thallium: speciation and solubility of thallium in low temperature systems. Environmental Chemistry 6, 441-451.
diff --git a/OtherDatabases/THEREDA_2020_PHRQ.dat b/OtherDatabases/THEREDA_2020_PHRQ.dat
index ab7f5160..b0ac7e7a 100644
--- a/OtherDatabases/THEREDA_2020_PHRQ.dat
+++ b/OtherDatabases/THEREDA_2020_PHRQ.dat
@@ -1936,7 +1936,7 @@ K+ = K+
         # calculation mode: Entered
         # datatype category: R (Reaction Data)
         # evaluation data quality, data class, data source: 1, 1, 4
-        # data description: Application of the chemcial model of Th(IV); Pu(IV) complex could not be identified by EXAFS
+        # data description: Application of the chemical model of Th(IV); Pu(IV) complex could not be identified by EXAFS
         #                   contrary to the Th(IV) complex (and the Zr(IV) complex Ca3[Zr(OH)6]4+) which could be identified and
         #                   characterized by EXAFS measurements
         # LOGK298 value reference: FEL/NEC2010
@@ -2672,7 +2672,7 @@ PHASES
         #   S298   = 669 J mol-1 K-1, GUI/FAN2003
 
 
-  # pcon description (Al(OH)3(am)): amorphous Al(OH)3 as decribed in CEMDATA07 original reaction in CEMDATA07 with LOGK298 = 0.24
+  # pcon description (Al(OH)3(am)): amorphous Al(OH)3 as described in CEMDATA07 original reaction in CEMDATA07 with LOGK298 = 0.24
 Al(OH)3(am)             
         1 Al(OH)3 =  +1.00000000 Al(OH)4- -1.00000000 H2O +1.00000000 H+
         log_k     -13.759         
@@ -19892,7 +19892,7 @@ O2                      Na+                     Mg+2                    -0.01709
 #    Volume: 40
 #    Page: 980-990
 #    Doi: 10.1016/j.jct.2008.02.006
-#    Puburl: hhttp://www.sciencedirect.com/science/article/pii/S0021961408000426ttp://www.sciencedirect.com/science/article/B6WHM-4RW43BP-3/2/8053c8459b4ca70d64e52142d205fde6
+#    Puburl: http://www.sciencedirect.com/science/article/pii/S0021961408000426ttp://www.sciencedirect.com/science/article/B6WHM-4RW43BP-3/2/8053c8459b4ca70d64e52142d205fde6
 
 # YOU/BAT1981
 #    Type: Book
@@ -20187,7 +20187,7 @@ O2                      Na+                     Mg+2                    -0.01709
 # STE/HOO1944
 #    Type: Journal
 #    Language: English
-#    Title: The heat capacity of potassium dihydrogen phosphate from 15 to 300K. The anormaly at the curie temperature
+#    Title: The heat capacity of potassium dihydrogen phosphate from 15 to 300K. The anomaly at the curie temperature
 #    Author: Hooley, J. G., Stephenson, C. C.
 #    Pubname: Journal of the American Chemical Society
 #    Year: 1944
diff --git a/OtherDatabases/ThermoChimie_PhreeqC_SIT_electron_v10a.dat b/OtherDatabases/ThermoChimie_PhreeqC_SIT_electron_v10a.dat
index 20f07abd..ea7b3956 100644
--- a/OtherDatabases/ThermoChimie_PhreeqC_SIT_electron_v10a.dat
+++ b/OtherDatabases/ThermoChimie_PhreeqC_SIT_electron_v10a.dat
@@ -3459,7 +3459,7 @@ SOLUTION_SPECIES
      -analytic 7.78E+0 0E+0 0E+0 0E+0 0E+0
 
 1.000Eu+3     + 1.000NO3-     = Eu(NO3)+2
-     log_k     1.210     #09RAO/TIA1 (Calculated usig SIT)
+     log_k     1.210     #09RAO/TIA1 (Calculated using SIT)
      # delta_h  0.000     #kJ/mol        
      # Enthalpy of formation:                   #kJ/mol        
      -analytic 1.21E+0 0E+0 0E+0 0E+0 0E+0
@@ -6201,7 +6201,7 @@ SOLUTION_SPECIES
      -analytic 2.42556E+0 0E+0 -2.24374E+3 0E+0 0E+0
 
 1.000NpO2+2     - 2.000H+     + 2.000H2O     = NpO2(OH)2
-     log_k   -12.210     #Estimated by correlation with An(VI) in funciton of ionic radii
+     log_k   -12.210     #Estimated by correlation with An(VI) in function of ionic radii
      # delta_h  0.000     #kJ/mol        
      # Enthalpy of formation:                   #kJ/mol        
      -analytic -1.221E+1 0E+0 0E+0 0E+0 0E+0
@@ -7659,7 +7659,7 @@ SOLUTION_SPECIES
      -analytic 9.73237E+0 0E+0 -9.84603E+2 0E+0 0E+0
 
 1.000Sm+3     - 1.000H+     + 1.000H4(SiO4)     = SmSiO(OH)3+2
-     log_k    -2.620     #Orginal data 07THA/SIN and 96JEN/CHO1
+     log_k    -2.620     #Original data 07THA/SIN and 96JEN/CHO1
      # delta_h  0.000     #kJ/mol        
      # Enthalpy of formation:                   #kJ/mol        
      -analytic -2.62E+0 0E+0 0E+0 0E+0 0E+0
@@ -10771,7 +10771,7 @@ Cm     = 3.000e-     + 1.000Cm+3
 
 Cm2(CO3)3(am)
 Cm2(CO3)3     = 3.000CO3-2     + 2.000Cm+3
-     log_k   -33.900     #estimated in analogy wiht Ln(III) and Am(III)
+     log_k   -33.900     #estimated in analogy with Ln(III) and Am(III)
      # delta_h  0.000     #kJ/mol        
      # Enthalpy of formation:                   #kJ/mol        
      -analytic -3.39E+1 0E+0 0E+0 0E+0 0E+0
diff --git a/OtherDatabases/Thermochimie_PhreeqC_eDH_oxygen_v10a.dat b/OtherDatabases/Thermochimie_PhreeqC_eDH_oxygen_v10a.dat
index 0345012f..91c37a9e 100644
--- a/OtherDatabases/Thermochimie_PhreeqC_eDH_oxygen_v10a.dat
+++ b/OtherDatabases/Thermochimie_PhreeqC_eDH_oxygen_v10a.dat
@@ -3430,7 +3430,7 @@ SOLUTION_SPECIES
 
 1.000Eu+3     + 1.000NO3-     = Eu(NO3)+2
      -llnl_gamma 5.7
-     log_k     1.210     #09RAO/TIA1 (Calculated usig SIT)
+     log_k     1.210     #09RAO/TIA1 (Calculated using SIT)
      # delta_h  0.000     #kJ/mol        
      # Enthalpy of formation:                   #kJ/mol        
      -analytic 1.21E+0 0E+0 0E+0 0E+0 0E+0
@@ -6692,7 +6692,7 @@ SOLUTION_SPECIES
 
 1.000NpO2+2     - 2.000H+     + 2.000H2O     = NpO2(OH)2
      -llnl_gamma 3.4
-     log_k   -12.210     #Estimated by correlation with An(VI) in funciton of ionic radii
+     log_k   -12.210     #Estimated by correlation with An(VI) in function of ionic radii
      # delta_h  0.000     #kJ/mol        
      # Enthalpy of formation:                   #kJ/mol        
      -analytic -1.221E+1 0E+0 0E+0 0E+0 0E+0
@@ -8393,7 +8393,7 @@ SOLUTION_SPECIES
 
 1.000Sm+3     - 1.000H+     + 1.000H4(SiO4)     = SmSiO(OH)3+2
      -llnl_gamma 5.7
-     log_k    -2.620     #Orginal data 07THA/SIN and 96JEN/CHO1
+     log_k    -2.620     #Original data 07THA/SIN and 96JEN/CHO1
      # delta_h  0.000     #kJ/mol        
      # Enthalpy of formation:                   #kJ/mol        
      -analytic -2.62E+0 0E+0 0E+0 0E+0 0E+0
@@ -11759,7 +11759,7 @@ Cm     = 1.000Cm+3     + 1.500H2O     - 3.000H+     - 0.750O2
 
 Cm2(CO3)3(am)
 Cm2(CO3)3     = 3.000CO3-2     + 2.000Cm+3
-     log_k   -33.900     #estimated in analogy wiht Ln(III) and Am(III)
+     log_k   -33.900     #estimated in analogy with Ln(III) and Am(III)
      # delta_h  0.000     #kJ/mol        
      # Enthalpy of formation:                   #kJ/mol        
      -analytic -3.39E+1 0E+0 0E+0 0E+0 0E+0
diff --git a/OtherDatabases/ThermoddemV1.10_15Dec2020.dat b/OtherDatabases/ThermoddemV1.10_15Dec2020.dat
index f54b5211..bac2673f 100644
--- a/OtherDatabases/ThermoddemV1.10_15Dec2020.dat
+++ b/OtherDatabases/ThermoddemV1.10_15Dec2020.dat
@@ -12554,7 +12554,7 @@ References
 # 08bas/pet           Basciano L.C., Peterson R.C. (2008)  Amer. Mineral., 93, 853-862
 # 08bla               Blanc P. (2008) : Thermoddem - Selection de proprietes thermodynamiques pour les principales especes aqueuses et minerales porteuses de fer. Rapport final. Rapport BRGM/RP-56587-FR, 70p.
 # 08gai               Gailhanou H. (2008) : Thermochimie : Acquisition des proprietes thermodynamiques sur une berthierine et revision des donnees sur les mineraux argileux. Rapport final BRGM/RP-56838-FR
-# 08las               Lassin A., 2008, personnal calculations.
+# 08las               Lassin A., 2008, personal calculations.
 # 08per/pok           Perfetti E., Pokrovski G., Ballerat-Busserolles K., Majer V., Gibert F. (2008) Densities and heat capacities of aqueous arsenious and arsenic acid solutions to 350 C and 300 bar, and revised thermodynamic properties of As(OH)3(aq), AsO(OH)3(aq) and iron sulfarsenide minerals. Geochimica et Cosmochimica Acta 72, 713-731
 # 08sch/lot           Schmidt, T., Lothenbach, B., Romer, M., Scrivener, K.L., Rentsch, D., Figi, R. (2008), A thermodynamic and experimental study of the conditions of thaumasite formation, Cement and Concrete Research, 38(3), 337-349.
 # 08vie               Vieillard P., 2008. Estimation des entropies et capacites calorifiques des zeolithes. Rapport CNRS-Hydrasa 2008, 29 p.
@@ -12588,7 +12588,7 @@ References
 # 17abla              Blanc P. (2017) Selection de proprietes thermodynamiques pour les principales especes aqueuses et minerales porteuses de thallium. Rapport final. Rapport BRGM 66385-FR.
 # 17bbla              Blanc P. (2017) - Thermoddem : Update for the 2017 version. Report BRGM/RP-66811-FR, 20 p.
 # 17gai/vie           Gailhanou, H., Vieillard, P., Blanc, P., Lassin, A., Denoyel, R., Bloch, E., De Weireld, G., Claret, F., Fialips, C.I., Made, B., Giffaut, E., 2017. Methodology for determining the thermodynamic properties of hydration of Na-smectite considering the energetic contribution of capillary water. Applied Geochemistry.
-# 18roo/vie           Roosz et al., 2017. Thermodynamic properties of C-(A)-S-H and M-S-H phases: results from direct measurements and predictive modelling. Applied Geochemistry, submited
+# 18roo/vie           Roosz et al., 2017. Thermodynamic properties of C-(A)-S-H and M-S-H phases: results from direct measurements and predictive modelling. Applied Geochemistry, submitted
 # 18nea               NEA, 2018. Forthcoming TDB selection on cement minerals
 # 18sig               SIGARRR, 2018. Forthcoming results from the project.
 # 33dan               D'Ans J., 1933. Die Losegleichgewichte der Systeme der Salze ozeanischer Salzablagerungen. Kaliorschungs Anstalt GmbH, Berlin Verlagsgesellschaft fur Ackerbau MBH, Berlin SW11
diff --git a/OtherDatabases/thermochemie/ThermoChimie_PhreeqC_SIT_electron_v10a.dat b/OtherDatabases/thermochemie/ThermoChimie_PhreeqC_SIT_electron_v10a.dat
index 20f07abd..ea7b3956 100644
--- a/OtherDatabases/thermochemie/ThermoChimie_PhreeqC_SIT_electron_v10a.dat
+++ b/OtherDatabases/thermochemie/ThermoChimie_PhreeqC_SIT_electron_v10a.dat
@@ -3459,7 +3459,7 @@ SOLUTION_SPECIES
      -analytic 7.78E+0 0E+0 0E+0 0E+0 0E+0
 
 1.000Eu+3     + 1.000NO3-     = Eu(NO3)+2
-     log_k     1.210     #09RAO/TIA1 (Calculated usig SIT)
+     log_k     1.210     #09RAO/TIA1 (Calculated using SIT)
      # delta_h  0.000     #kJ/mol        
      # Enthalpy of formation:                   #kJ/mol        
      -analytic 1.21E+0 0E+0 0E+0 0E+0 0E+0
@@ -6201,7 +6201,7 @@ SOLUTION_SPECIES
      -analytic 2.42556E+0 0E+0 -2.24374E+3 0E+0 0E+0
 
 1.000NpO2+2     - 2.000H+     + 2.000H2O     = NpO2(OH)2
-     log_k   -12.210     #Estimated by correlation with An(VI) in funciton of ionic radii
+     log_k   -12.210     #Estimated by correlation with An(VI) in function of ionic radii
      # delta_h  0.000     #kJ/mol        
      # Enthalpy of formation:                   #kJ/mol        
      -analytic -1.221E+1 0E+0 0E+0 0E+0 0E+0
@@ -7659,7 +7659,7 @@ SOLUTION_SPECIES
      -analytic 9.73237E+0 0E+0 -9.84603E+2 0E+0 0E+0
 
 1.000Sm+3     - 1.000H+     + 1.000H4(SiO4)     = SmSiO(OH)3+2
-     log_k    -2.620     #Orginal data 07THA/SIN and 96JEN/CHO1
+     log_k    -2.620     #Original data 07THA/SIN and 96JEN/CHO1
      # delta_h  0.000     #kJ/mol        
      # Enthalpy of formation:                   #kJ/mol        
      -analytic -2.62E+0 0E+0 0E+0 0E+0 0E+0
@@ -10771,7 +10771,7 @@ Cm     = 3.000e-     + 1.000Cm+3
 
 Cm2(CO3)3(am)
 Cm2(CO3)3     = 3.000CO3-2     + 2.000Cm+3
-     log_k   -33.900     #estimated in analogy wiht Ln(III) and Am(III)
+     log_k   -33.900     #estimated in analogy with Ln(III) and Am(III)
      # delta_h  0.000     #kJ/mol        
      # Enthalpy of formation:                   #kJ/mol        
      -analytic -3.39E+1 0E+0 0E+0 0E+0 0E+0
diff --git a/OtherDatabases/thermochemie/ThermoChimie_PhreeqC_SIT_oxygen_v10a.dat b/OtherDatabases/thermochemie/ThermoChimie_PhreeqC_SIT_oxygen_v10a.dat
index c34f5eee..ce39a40d 100644
--- a/OtherDatabases/thermochemie/ThermoChimie_PhreeqC_SIT_oxygen_v10a.dat
+++ b/OtherDatabases/thermochemie/ThermoChimie_PhreeqC_SIT_oxygen_v10a.dat
@@ -3459,7 +3459,7 @@ SOLUTION_SPECIES
      -analytic 7.78E+0 0E+0 0E+0 0E+0 0E+0
 
 1.000Eu+3     + 1.000NO3-     = Eu(NO3)+2
-     log_k     1.210     #09RAO/TIA1 (Calculated usig SIT)
+     log_k     1.210     #09RAO/TIA1 (Calculated using SIT)
      # delta_h  0.000     #kJ/mol        
      # Enthalpy of formation:                   #kJ/mol        
      -analytic 1.21E+0 0E+0 0E+0 0E+0 0E+0
@@ -6201,7 +6201,7 @@ SOLUTION_SPECIES
      -analytic 2.42556E+0 0E+0 -2.24374E+3 0E+0 0E+0
 
 1.000NpO2+2     - 2.000H+     + 2.000H2O     = NpO2(OH)2
-     log_k   -12.210     #Estimated by correlation with An(VI) in funciton of ionic radii
+     log_k   -12.210     #Estimated by correlation with An(VI) in function of ionic radii
      # delta_h  0.000     #kJ/mol        
      # Enthalpy of formation:                   #kJ/mol        
      -analytic -1.221E+1 0E+0 0E+0 0E+0 0E+0
@@ -7659,7 +7659,7 @@ SOLUTION_SPECIES
      -analytic 9.73237E+0 0E+0 -9.84603E+2 0E+0 0E+0
 
 1.000Sm+3     - 1.000H+     + 1.000H4(SiO4)     = SmSiO(OH)3+2
-     log_k    -2.620     #Orginal data 07THA/SIN and 96JEN/CHO1
+     log_k    -2.620     #Original data 07THA/SIN and 96JEN/CHO1
      # delta_h  0.000     #kJ/mol        
      # Enthalpy of formation:                   #kJ/mol        
      -analytic -2.62E+0 0E+0 0E+0 0E+0 0E+0
@@ -10771,7 +10771,7 @@ Cm     = 1.000Cm+3     + 1.500H2O     - 3.000H+     - 0.750O2
 
 Cm2(CO3)3(am)
 Cm2(CO3)3     = 3.000CO3-2     + 2.000Cm+3
-     log_k   -33.900     #estimated in analogy wiht Ln(III) and Am(III)
+     log_k   -33.900     #estimated in analogy with Ln(III) and Am(III)
      # delta_h  0.000     #kJ/mol        
      # Enthalpy of formation:                   #kJ/mol        
      -analytic -3.39E+1 0E+0 0E+0 0E+0 0E+0
diff --git a/OtherDatabases/thermochemie/Thermochimie_PhreeqC_Davies_electron_v10a.dat b/OtherDatabases/thermochemie/Thermochimie_PhreeqC_Davies_electron_v10a.dat
index 84432838..9fad9dab 100644
--- a/OtherDatabases/thermochemie/Thermochimie_PhreeqC_Davies_electron_v10a.dat
+++ b/OtherDatabases/thermochemie/Thermochimie_PhreeqC_Davies_electron_v10a.dat
@@ -3430,7 +3430,7 @@ SOLUTION_SPECIES
 
 1.000Eu+3     + 1.000NO3-     = Eu(NO3)+2
      #-llnl_gamma 5.7
-     log_k     1.210     #09RAO/TIA1 (Calculated usig SIT)
+     log_k     1.210     #09RAO/TIA1 (Calculated using SIT)
      # delta_h  0.000     #kJ/mol        
      # Enthalpy of formation:                   #kJ/mol        
      -analytic 1.21E+0 0E+0 0E+0 0E+0 0E+0
@@ -6692,7 +6692,7 @@ SOLUTION_SPECIES
 
 1.000NpO2+2     - 2.000H+     + 2.000H2O     = NpO2(OH)2
      #-llnl_gamma 3.4
-     log_k   -12.210     #Estimated by correlation with An(VI) in funciton of ionic radii
+     log_k   -12.210     #Estimated by correlation with An(VI) in function of ionic radii
      # delta_h  0.000     #kJ/mol        
      # Enthalpy of formation:                   #kJ/mol        
      -analytic -1.221E+1 0E+0 0E+0 0E+0 0E+0
@@ -8393,7 +8393,7 @@ SOLUTION_SPECIES
 
 1.000Sm+3     - 1.000H+     + 1.000H4(SiO4)     = SmSiO(OH)3+2
      #-llnl_gamma 5.7
-     log_k    -2.620     #Orginal data 07THA/SIN and 96JEN/CHO1
+     log_k    -2.620     #Original data 07THA/SIN and 96JEN/CHO1
      # delta_h  0.000     #kJ/mol        
      # Enthalpy of formation:                   #kJ/mol        
      -analytic -2.62E+0 0E+0 0E+0 0E+0 0E+0
@@ -11759,7 +11759,7 @@ Cm     = 3.000e-     + 1.000Cm+3
 
 Cm2(CO3)3(am)
 Cm2(CO3)3     = 3.000CO3-2     + 2.000Cm+3
-     log_k   -33.900     #estimated in analogy wiht Ln(III) and Am(III)
+     log_k   -33.900     #estimated in analogy with Ln(III) and Am(III)
      # delta_h  0.000     #kJ/mol        
      # Enthalpy of formation:                   #kJ/mol        
      -analytic -3.39E+1 0E+0 0E+0 0E+0 0E+0
diff --git a/OtherDatabases/thermochemie/Thermochimie_PhreeqC_Davies_oxygen_v10a.dat b/OtherDatabases/thermochemie/Thermochimie_PhreeqC_Davies_oxygen_v10a.dat
index db5f492b..5b446588 100644
--- a/OtherDatabases/thermochemie/Thermochimie_PhreeqC_Davies_oxygen_v10a.dat
+++ b/OtherDatabases/thermochemie/Thermochimie_PhreeqC_Davies_oxygen_v10a.dat
@@ -3430,7 +3430,7 @@ SOLUTION_SPECIES
 
 1.000Eu+3     + 1.000NO3-     = Eu(NO3)+2
      #-llnl_gamma 5.7
-     log_k     1.210     #09RAO/TIA1 (Calculated usig SIT)
+     log_k     1.210     #09RAO/TIA1 (Calculated using SIT)
      # delta_h  0.000     #kJ/mol        
      # Enthalpy of formation:                   #kJ/mol        
      -analytic 1.21E+0 0E+0 0E+0 0E+0 0E+0
@@ -6692,7 +6692,7 @@ SOLUTION_SPECIES
 
 1.000NpO2+2     - 2.000H+     + 2.000H2O     = NpO2(OH)2
      #-llnl_gamma 3.4
-     log_k   -12.210     #Estimated by correlation with An(VI) in funciton of ionic radii
+     log_k   -12.210     #Estimated by correlation with An(VI) in function of ionic radii
      # delta_h  0.000     #kJ/mol        
      # Enthalpy of formation:                   #kJ/mol        
      -analytic -1.221E+1 0E+0 0E+0 0E+0 0E+0
@@ -8393,7 +8393,7 @@ SOLUTION_SPECIES
 
 1.000Sm+3     - 1.000H+     + 1.000H4(SiO4)     = SmSiO(OH)3+2
      #-llnl_gamma 5.7
-     log_k    -2.620     #Orginal data 07THA/SIN and 96JEN/CHO1
+     log_k    -2.620     #Original data 07THA/SIN and 96JEN/CHO1
      # delta_h  0.000     #kJ/mol        
      # Enthalpy of formation:                   #kJ/mol        
      -analytic -2.62E+0 0E+0 0E+0 0E+0 0E+0
@@ -11759,7 +11759,7 @@ Cm     = 1.000Cm+3     + 1.500H2O     - 3.000H+     - 0.750O2
 
 Cm2(CO3)3(am)
 Cm2(CO3)3     = 3.000CO3-2     + 2.000Cm+3
-     log_k   -33.900     #estimated in analogy wiht Ln(III) and Am(III)
+     log_k   -33.900     #estimated in analogy with Ln(III) and Am(III)
      # delta_h  0.000     #kJ/mol        
      # Enthalpy of formation:                   #kJ/mol        
      -analytic -3.39E+1 0E+0 0E+0 0E+0 0E+0
diff --git a/OtherDatabases/thermochemie/Thermochimie_PhreeqC_eDH_electron_v10a.dat b/OtherDatabases/thermochemie/Thermochimie_PhreeqC_eDH_electron_v10a.dat
index 68c80f96..0d812de2 100644
--- a/OtherDatabases/thermochemie/Thermochimie_PhreeqC_eDH_electron_v10a.dat
+++ b/OtherDatabases/thermochemie/Thermochimie_PhreeqC_eDH_electron_v10a.dat
@@ -3430,7 +3430,7 @@ SOLUTION_SPECIES
 
 1.000Eu+3     + 1.000NO3-     = Eu(NO3)+2
      -llnl_gamma 5.7
-     log_k     1.210     #09RAO/TIA1 (Calculated usig SIT)
+     log_k     1.210     #09RAO/TIA1 (Calculated using SIT)
      # delta_h  0.000     #kJ/mol        
      # Enthalpy of formation:                   #kJ/mol        
      -analytic 1.21E+0 0E+0 0E+0 0E+0 0E+0
@@ -6692,7 +6692,7 @@ SOLUTION_SPECIES
 
 1.000NpO2+2     - 2.000H+     + 2.000H2O     = NpO2(OH)2
      -llnl_gamma 3.4
-     log_k   -12.210     #Estimated by correlation with An(VI) in funciton of ionic radii
+     log_k   -12.210     #Estimated by correlation with An(VI) in function of ionic radii
      # delta_h  0.000     #kJ/mol        
      # Enthalpy of formation:                   #kJ/mol        
      -analytic -1.221E+1 0E+0 0E+0 0E+0 0E+0
@@ -8393,7 +8393,7 @@ SOLUTION_SPECIES
 
 1.000Sm+3     - 1.000H+     + 1.000H4(SiO4)     = SmSiO(OH)3+2
      -llnl_gamma 5.7
-     log_k    -2.620     #Orginal data 07THA/SIN and 96JEN/CHO1
+     log_k    -2.620     #Original data 07THA/SIN and 96JEN/CHO1
      # delta_h  0.000     #kJ/mol        
      # Enthalpy of formation:                   #kJ/mol        
      -analytic -2.62E+0 0E+0 0E+0 0E+0 0E+0
@@ -11759,7 +11759,7 @@ Cm     = 3.000e-     + 1.000Cm+3
 
 Cm2(CO3)3(am)
 Cm2(CO3)3     = 3.000CO3-2     + 2.000Cm+3
-     log_k   -33.900     #estimated in analogy wiht Ln(III) and Am(III)
+     log_k   -33.900     #estimated in analogy with Ln(III) and Am(III)
      # delta_h  0.000     #kJ/mol        
      # Enthalpy of formation:                   #kJ/mol        
      -analytic -3.39E+1 0E+0 0E+0 0E+0 0E+0
diff --git a/OtherDatabases/thermochemie/Thermochimie_PhreeqC_eDH_oxygen_v10a.dat b/OtherDatabases/thermochemie/Thermochimie_PhreeqC_eDH_oxygen_v10a.dat
index 0345012f..91c37a9e 100644
--- a/OtherDatabases/thermochemie/Thermochimie_PhreeqC_eDH_oxygen_v10a.dat
+++ b/OtherDatabases/thermochemie/Thermochimie_PhreeqC_eDH_oxygen_v10a.dat
@@ -3430,7 +3430,7 @@ SOLUTION_SPECIES
 
 1.000Eu+3     + 1.000NO3-     = Eu(NO3)+2
      -llnl_gamma 5.7
-     log_k     1.210     #09RAO/TIA1 (Calculated usig SIT)
+     log_k     1.210     #09RAO/TIA1 (Calculated using SIT)
      # delta_h  0.000     #kJ/mol        
      # Enthalpy of formation:                   #kJ/mol        
      -analytic 1.21E+0 0E+0 0E+0 0E+0 0E+0
@@ -6692,7 +6692,7 @@ SOLUTION_SPECIES
 
 1.000NpO2+2     - 2.000H+     + 2.000H2O     = NpO2(OH)2
      -llnl_gamma 3.4
-     log_k   -12.210     #Estimated by correlation with An(VI) in funciton of ionic radii
+     log_k   -12.210     #Estimated by correlation with An(VI) in function of ionic radii
      # delta_h  0.000     #kJ/mol        
      # Enthalpy of formation:                   #kJ/mol        
      -analytic -1.221E+1 0E+0 0E+0 0E+0 0E+0
@@ -8393,7 +8393,7 @@ SOLUTION_SPECIES
 
 1.000Sm+3     - 1.000H+     + 1.000H4(SiO4)     = SmSiO(OH)3+2
      -llnl_gamma 5.7
-     log_k    -2.620     #Orginal data 07THA/SIN and 96JEN/CHO1
+     log_k    -2.620     #Original data 07THA/SIN and 96JEN/CHO1
      # delta_h  0.000     #kJ/mol        
      # Enthalpy of formation:                   #kJ/mol        
      -analytic -2.62E+0 0E+0 0E+0 0E+0 0E+0
@@ -11759,7 +11759,7 @@ Cm     = 1.000Cm+3     + 1.500H2O     - 3.000H+     - 0.750O2
 
 Cm2(CO3)3(am)
 Cm2(CO3)3     = 3.000CO3-2     + 2.000Cm+3
-     log_k   -33.900     #estimated in analogy wiht Ln(III) and Am(III)
+     log_k   -33.900     #estimated in analogy with Ln(III) and Am(III)
      # delta_h  0.000     #kJ/mol        
      # Enthalpy of formation:                   #kJ/mol        
      -analytic -3.39E+1 0E+0 0E+0 0E+0 0E+0
diff --git a/OtherDatabases/thermochemie/sit.dat b/OtherDatabases/thermochemie/sit.dat
index ff94920a..90697134 100644
--- a/OtherDatabases/thermochemie/sit.dat
+++ b/OtherDatabases/thermochemie/sit.dat
@@ -3493,7 +3493,7 @@ SOLUTION_SPECIES
      -analytic 7.78E+0 0E+0 0E+0 0E+0 0E+0
 
 1.000Eu+3     + 1.000NO3-     = Eu(NO3)+2
-     log_k     1.210     #09RAO/TIA1 (Calculated usig SIT)
+     log_k     1.210     #09RAO/TIA1 (Calculated using SIT)
      # delta_h  0.000     #kJ/mol        
      # Enthalpy of formation:                   #kJ/mol        
      -analytic 1.21E+0 0E+0 0E+0 0E+0 0E+0
@@ -6277,7 +6277,7 @@ SOLUTION_SPECIES
      -analytic 2.42573E+0 0E+0 -2.2438E+3 0E+0 0E+0
 
 1.000NpO2+2     - 2.000H+     + 2.000H2O     = NpO2(OH)2
-     log_k   -12.210     #Estimated by correlation with An(VI) in funciton of ionic radii
+     log_k   -12.210     #Estimated by correlation with An(VI) in function of ionic radii
      # delta_h  0.000     #kJ/mol        
      # Enthalpy of formation:                   #kJ/mol        
      -analytic -1.221E+1 0E+0 0E+0 0E+0 0E+0
@@ -7740,7 +7740,7 @@ SOLUTION_SPECIES
      -analytic 9.73237E+0 0E+0 -9.84603E+2 0E+0 0E+0
 
 1.000Sm+3     - 1.000H+     + 1.000H4(SiO4)     = SmSiO(OH)3+2
-     log_k    -2.620     #Orginal data 07THA/SIN and 96JEN/CHO1
+     log_k    -2.620     #Original data 07THA/SIN and 96JEN/CHO1
      # delta_h  0.000     #kJ/mol        
      # Enthalpy of formation:                   #kJ/mol        
      -analytic -2.62E+0 0E+0 0E+0 0E+0 0E+0
@@ -10648,7 +10648,7 @@ Cm     = 1.000Cm+3     + 1.500H2O     - 3.000H+     - 0.750O2
 
 Cm2(CO3)3(am)
 Cm2(CO3)3     = 3.000CO3-2     + 2.000Cm+3
-     log_k   -33.900     #estimated in analogy wiht Ln(III) and Am(III)
+     log_k   -33.900     #estimated in analogy with Ln(III) and Am(III)
      # delta_h  0.000     #kJ/mol        
      # Enthalpy of formation:                   #kJ/mol        
      -analytic -3.39E+1 0E+0 0E+0 0E+0 0E+0
diff --git a/PHREEQC_ThermoddemV1.10_15Dec2020.dat b/PHREEQC_ThermoddemV1.10_15Dec2020.dat
index 35f3d2b8..e0899d96 100644
--- a/PHREEQC_ThermoddemV1.10_15Dec2020.dat
+++ b/PHREEQC_ThermoddemV1.10_15Dec2020.dat
@@ -12554,7 +12554,7 @@ References
 # 08bas/pet           Basciano L.C., Peterson R.C. (2008)  Amer. Mineral., 93, 853-862
 # 08bla               Blanc P. (2008) : Thermoddem - Selection de proprietes thermodynamiques pour les principales especes aqueuses et minerales porteuses de fer. Rapport final. Rapport BRGM/RP-56587-FR, 70p.
 # 08gai               Gailhanou H. (2008) : Thermochimie : Acquisition des proprietes thermodynamiques sur une berthierine et revision des donnees sur les mineraux argileux. Rapport final BRGM/RP-56838-FR
-# 08las               Lassin A., 2008, personnal calculations.
+# 08las               Lassin A., 2008, personal calculations.
 # 08per/pok           Perfetti E., Pokrovski G., Ballerat-Busserolles K., Majer V., Gibert F. (2008) Densities and heat capacities of aqueous arsenious and arsenic acid solutions to 350 C and 300 bar, and revised thermodynamic properties of As(OH)3(aq), AsO(OH)3(aq) and iron sulfarsenide minerals. Geochimica et Cosmochimica Acta 72, 713-731
 # 08sch/lot           Schmidt, T., Lothenbach, B., Romer, M., Scrivener, K.L., Rentsch, D., Figi, R. (2008), A thermodynamic and experimental study of the conditions of thaumasite formation, Cement and Concrete Research, 38(3), 337-349.
 # 08vie               Vieillard P., 2008. Estimation des entropies et capacites calorifiques des zeolithes. Rapport CNRS-Hydrasa 2008, 29 p.
@@ -12571,7 +12571,7 @@ References
 # 11bla/las           Blanc P., Lassin A. 2011. Thermoddem report 2011
 # 11maj/dra           Majzlan J, Drahota P, Filippi M, Novak M, Loun J and Grevel K-D 2011. Thermodynamics of Crystalline iron(III) Arsenates Scorodite, Kankite, and Bukovskyite. Goldschmidt 2011 Conference Abstract 1391
 # 11pal/ben           Palmer, D.A., Benezeth, P., Wesolowski, D.J., 2011. Solubility of Nickel Oxide and Hydroxide in Water, 14th International Conference on the Properties of Water and Steam, pp. 264-269.
-# 11par/cor           Parmentier M., Corvisier J., Chiquet P., Parra T. et Sterpenich J. 2011. La modelisation geochimique de la reactivite des gaz annexes co-injectes avec le CO2 : possibilites et limites des codes de calcul via une application. BRGM/RP-60605-FR
+# 11par/cor           Parmentier M., Corvisier J., Chiquet P., Parra T. et Sterpenich J. 2011. La modelisation geochimique de la reactivite des gaz annexes co-injectes avec le CO2 : possibilities et limites des codes de calcul via une application. BRGM/RP-60605-FR
 # 11sky               Skyllberg, U., 2011. Chemical Speciation of Mercury in Soil and Sediment, Environmental Chemistry and Toxicology of Mercury. John Wiley and Sons, Inc., pp. 219-258.
 # 11vie/bla           Vieillard, P., Blanc, P., Fialips, C.I., Gailhanou, H., Gaboreau, S., 2011. Hydration thermodynamics of the SWy-1 montmorillonite saturated with alkali and alkaline-earth cations: A predictive model. Geochimica et Cosmochimica Acta 75, 5664-5685. doi:10.1016/j.gca.2011.07.014
 # 12bla               Blanc P., 2012, Mercury associated physical and chemical constants: updating of the THERMODDEM database, IMaHg project, rapport BRGM RP-61299-FR, 32p
@@ -12588,7 +12588,7 @@ References
 # 17abla              Blanc P. (2017) Selection de proprietes thermodynamiques pour les principales especes aqueuses et minerales porteuses de thallium. Rapport final. Rapport BRGM 66385-FR.
 # 17bbla              Blanc P. (2017) - Thermoddem : Update for the 2017 version. Report BRGM/RP-66811-FR, 20 p.
 # 17gai/vie           Gailhanou, H., Vieillard, P., Blanc, P., Lassin, A., Denoyel, R., Bloch, E., De Weireld, G., Claret, F., Fialips, C.I., Made, B., Giffaut, E., 2017. Methodology for determining the thermodynamic properties of hydration of Na-smectite considering the energetic contribution of capillary water. Applied Geochemistry.
-# 18roo/vie           Roosz et al., 2017. Thermodynamic properties of C-(A)-S-H and M-S-H phases: results from direct measurements and predictive modelling. Applied Geochemistry, submited
+# 18roo/vie           Roosz et al., 2017. Thermodynamic properties of C-(A)-S-H and M-S-H phases: results from direct measurements and predictive modelling. Applied Geochemistry, submitted
 # 18nea               NEA, 2018. Forthcoming TDB selection on cement minerals
 # 18sig               SIGARRR, 2018. Forthcoming results from the project.
 # 33dan               D'Ans J., 1933. Die Losegleichgewichte der Systeme der Salze ozeanischer Salzablagerungen. Kaliorschungs Anstalt GmbH, Berlin Verlagsgesellschaft fur Ackerbau MBH, Berlin SW11
diff --git a/SIT/ThermoChimie7d_sit_JUNE_2011.dat b/SIT/ThermoChimie7d_sit_JUNE_2011.dat
index 99c2868b..c1839e39 100644
--- a/SIT/ThermoChimie7d_sit_JUNE_2011.dat
+++ b/SIT/ThermoChimie7d_sit_JUNE_2011.dat
@@ -4633,7 +4633,7 @@ SOLUTION_SPECIES
 
 
 +1.000Sm+3     -1.000H+     +1.000H4(SiO4)          = SmSiO(OH)3+2
-     log_k    -2.62         #Orginal data 07THA/SIN and 96JEN/CHO
+     log_k    -2.62         #Original data 07THA/SIN and 96JEN/CHO
      #delta_h               kJ/mol        #
      # Enthalpy of formation:                           kJ/mol        
 
@@ -8006,7 +8006,7 @@ SOLUTION_SPECIES
 
 
 +1.000NpO2+2     -2.000H+     +2.000H2O          = NpO2(OH)2
-     log_k    -12.21        #Estimated by correlation with An(VI) in funciton of ionic radii
+     log_k    -12.21        #Estimated by correlation with An(VI) in function of ionic radii
      #delta_h               kJ/mol        #
      # Enthalpy of formation:                           kJ/mol        
 
@@ -13232,7 +13232,7 @@ CmOHCO3 = -1.000H+     +1.000CO3-2     +1.000Cm+3     +1.000H2O
 
 Cm2(CO3)3(am)
 Cm2(CO3)3 = +3.000CO3-2     +2.000Cm+3     
-     log_k    -33.9         #estimated in analogy wiht Ln(III) and Am(III)
+     log_k    -33.9         #estimated in analogy with Ln(III) and Am(III)
      #delta_h               kJ/mol        #
      # Enthalpy of formation:                           kJ/mol        
 
diff --git a/SIT/ThermoSIT.dat b/SIT/ThermoSIT.dat
index 64464a1b..f368f445 100644
--- a/SIT/ThermoSIT.dat
+++ b/SIT/ThermoSIT.dat
@@ -4445,7 +4445,7 @@ SOLUTION_SPECIES
 
 
 +1.000Sm+3     -1.000H+     +1.000H4(SiO4)          = SmSiO(OH)3+2
-     log_k    -2.62         #Orginal data 07THA/SIN and 96JEN/CHO
+     log_k    -2.62         #Original data 07THA/SIN and 96JEN/CHO
      #delta_h               kJ/mol        #
      # Enthalpy of formation:                           kJ/mol        
 
@@ -7829,7 +7829,7 @@ SOLUTION_SPECIES
 
 
 +1.000NpO2+2     -2.000H+     +2.000H2O          = NpO2(OH)2
-     log_k    -12.21        #Estimated by correlation with An(VI) in funciton of ionic radii
+     log_k    -12.21        #Estimated by correlation with An(VI) in function of ionic radii
      #delta_h               kJ/mol        #
      # Enthalpy of formation:                           kJ/mol        
 
@@ -12979,7 +12979,7 @@ CmOHCO3 = -1.000H+     +1.000CO3-2     +1.000Cm+3     +1.000H2O
 
 Cm2(CO3)3(am)
 Cm2(CO3)3 = +3.000CO3-2     +2.000Cm+3     
-     log_k    -33.9         #estimated in analogy wiht Ln(III) and Am(III)
+     log_k    -33.9         #estimated in analogy with Ln(III) and Am(III)
      #delta_h               kJ/mol        #
      # Enthalpy of formation:                           kJ/mol        
 
diff --git a/SIT/sit-total.txt b/SIT/sit-total.txt
index 8b286c1d..e00bda69 100644
--- a/SIT/sit-total.txt
+++ b/SIT/sit-total.txt
@@ -4448,7 +4448,7 @@ SOLUTION_SPECIES
 
 
 +1.000Sm+3     -1.000H+     +1.000H4(SiO4)          = SmSiO(OH)3+2
-     log_k    -2.62         #Orginal data 07THA/SIN and 96JEN/CHO
+     log_k    -2.62         #Original data 07THA/SIN and 96JEN/CHO
      #delta_h               kJ/mol        #
      # Enthalpy of formation:                           kJ/mol        
 
@@ -7838,7 +7838,7 @@ SOLUTION_SPECIES
 
 
 +1.000NpO2+2     -2.000H+     +2.000H2O          = NpO2(OH)2
-     log_k    -12.21        #Estimated by correlation with An(VI) in funciton of ionic radii
+     log_k    -12.21        #Estimated by correlation with An(VI) in function of ionic radii
      #delta_h               kJ/mol        #
      # Enthalpy of formation:                           kJ/mol        
 
@@ -13064,7 +13064,7 @@ CmOHCO3 = -1.000H+     +1.000CO3-2     +1.000Cm+3     +1.000H2O
 
 Cm2(CO3)3(am)
 Cm2(CO3)3 = +3.000CO3-2     +2.000Cm+3     
-     log_k    -33.9         #estimated in analogy wiht Ln(III) and Am(III)
+     log_k    -33.9         #estimated in analogy with Ln(III) and Am(III)
      #delta_h               kJ/mol        #
      # Enthalpy of formation:                           kJ/mol        
 
diff --git a/core10.dat b/core10.dat
index 5b147d43..ebe2d739 100644
--- a/core10.dat
+++ b/core10.dat
@@ -36,7 +36,7 @@
 # HOK+98: http://dx.doi.org/10.1016/S0016-7037(97)00219-6 (C2H6(g), C3H8(g))
 # Hovis04: http://dx.doi.org/10.2138/am-2004-0111 (NH4-muscovite molar volume)
 # HSS95: http://dx.doi.org/10.1016/0016-7037(95)00314-P (55 solutes)
-# Joh90: Johnson, J.W., 1990, Personal calculation, Parameters given provide smooth metastable extrapolation of one-bar steam properties predicted by the Haar et al. (1984) equation of state to temperatures < the saturation temperature (99.632 C):  Earch Sci. Dept, LLNL, Livermore, CA. (H2O(g))
+# Joh90: Johnson, J.W., 1990, Personal calculation, Parameters given provide smooth metastable extrapolation of one-bar steam properties predicted by the Haar et al. (1984) equation of state to temperatures < the saturation temperature (99.632 C):  Earth Sci. Dept, LLNL, Livermore, CA. (H2O(g))
 # Kel60: http://www.worldcat.org/oclc/693388901 (8 gases)
 # M13: McColm I. J. (2013) Dictionary of Ceramic Science and Engineering, p.72. (CaUO4 molar volume)
 # Marion+03: http://dx.doi.org/10.1016/S0016-7037(03)00372-7 (FeOH+)
@@ -6821,4 +6821,4 @@ SO2(g)
 	-P_c		77.67
 	-Omega		0.251 # http://webserver.dmt.upm.es/~isidoro/dat1/eGAS.pdf
 #	Extrapol	supcrt92
-#	Ref		WEP+82, Kel60
\ No newline at end of file
+#	Ref		WEP+82, Kel60
diff --git a/frezchem.dat b/frezchem.dat
index 6e6097f5..fb7c3434 100644
--- a/frezchem.dat
+++ b/frezchem.dat
@@ -577,7 +577,7 @@ END
 #	Cold aqueous planetary geochemistry with FREZCHEM: From modeling to the search for life at the limits
 #	Springer, Berlin/Heidelberg.
 #
-#FREZCHEM was later adaped to the present frezchem.dat PHREEQC database by Toner and Sletten (2013):
+#FREZCHEM was later adapted to the present frezchem.dat PHREEQC database by Toner and Sletten (2013):
 #
 #	Toner, J. D., and R. S. Sletten (2013)
 #	The formation of Ca-Cl enriched groundwaters in the Dry Valleys of Antarctica by cation exchange reactions: Field measurements and modeling of reactive transport
diff --git a/phreeqc_rates.dat b/phreeqc_rates.dat
index 50a5e0d4..c1c818bf 100644
--- a/phreeqc_rates.dat
+++ b/phreeqc_rates.dat
@@ -2996,7 +2996,7 @@ Wollastonite    -6.97   700             56      0.4     0       0
 # # 0.34 Mg+2 + 2  X_montm_mg-0.34 = Mg0.34X_montm_mg2 ; log_k -7.416 # -0.297 # 
 # # 0.34 Ca+2 + 2  X_montm_mg-0.34 = Ca0.34X_montm_mg2 ; log_k -8.444 # -0.811 # 
 
-# # # The default exchanger X can be used, uncomment the follwing lines
+# # # The default exchanger X can be used, uncomment the following lines
 # # # redefine f_Na in the rate...
 # # RATES
 # # Montmorillonite
diff --git a/sit.dat b/sit.dat
index a14fc99d..91e80e4c 100644
--- a/sit.dat
+++ b/sit.dat
@@ -3433,7 +3433,7 @@ Eu+3 + 2 Malonate-2 = Eu(Malonate)2-
       -analytic 77.8E-1 00E+0 00E+0 00E+0 00E+0
 
 Eu+3 + NO3- = Eu(NO3)+2
-      log_k 1.21 #09RAO/TIA1 (Calculated usig SIT)
+      log_k 1.21 #09RAO/TIA1 (Calculated using SIT)
       -analytic 12.1E-1 00E+0 00E+0 00E+0 00E+0
 
 Eu+3 + Nta-3 = Eu(Nta)
@@ -5657,7 +5657,7 @@ NpO2+2 - H+ + H2O = NpO2(OH)+
       -analytic 24.25568E-1 00E+0 -22.43748E+2 00E+0 00E+0
 
 NpO2+2 - 2 H+ + 2 H2O = NpO2(OH)2
-      log_k -12.21 #Estimated by correlation with An(VI) in funciton of ionic radii
+      log_k -12.21 #Estimated by correlation with An(VI) in function of ionic radii
       -analytic -12.21E+0 00E+0 00E+0 00E+0 00E+0
 
 NpO2+ - 2 H+ + 2 H2O = NpO2(OH)2-
@@ -6924,7 +6924,7 @@ Sm+3 + 2 F- = SmF2+
       -analytic 97.32378E-1 00E+0 -98.46041E+1 00E+0 00E+0
 
 Sm+3 - H+ + H4(SiO4) = SmSiO(OH)3+2
-      log_k -2.62 #Orginal data 07THA/SIN and 96JEN/CHO1
+      log_k -2.62 #Original data 07THA/SIN and 96JEN/CHO1
       -analytic -26.2E-1 00E+0 00E+0 00E+0 00E+0
 
 Sn+2 + Cit-3 = Sn(Cit)-

From db48f0f69e9b2ec1880a62418e598777bc79ddcf Mon Sep 17 00:00:00 2001
From: Mike Taves <mwtoews@gmail.com>
Date: Fri, 13 Sep 2024 22:01:44 +1200
Subject: [PATCH 209/384] Fix typos

---
 README.Phreeqc.TXT |  4 ++--
 RELEASE.TXT        | 58 +++++++++++++++++++++++-----------------------
 2 files changed, 31 insertions(+), 31 deletions(-)

diff --git a/README.Phreeqc.TXT b/README.Phreeqc.TXT
index 131dae21..910bd0d7 100644
--- a/README.Phreeqc.TXT
+++ b/README.Phreeqc.TXT
@@ -221,7 +221,7 @@ D.4. Compile and install PHREEQC
       Phreeqc_2_1999_manual.pdf         Manual for PHREEQC version 2
       phreeqc.txt                       Short explanation for PHREEQC
       phreeqc3.chm                      Latest PHREEQC documentation
-      wrir02-4172.pdf                   Documenation of isotope calculations
+      wrir02-4172.pdf                   Documentation of isotope calculations
     
    Install\examples files:
       Input files for the 22 examples described in the version 3 manual
@@ -332,7 +332,7 @@ E.8. Install the program.
       install/share/doc/phreeqc
          Phreeqc_3_2013_manual.pdf         Manual for Phreeqc version 3
          Phreeqc_2_1999_manual.pdf         Manual for Phreeqc version 2
-         wrir02-4172.pdf                   Documenation of isotope calculations
+         wrir02-4172.pdf                   Documentation of isotope calculations
          phreeqc.txt                       Short explanation for Phreeqc
          RELEASE                           Release notes
          README                            this readme file
diff --git a/RELEASE.TXT b/RELEASE.TXT
index 902b52a6..626f9c6e 100644
--- a/RELEASE.TXT
+++ b/RELEASE.TXT
@@ -334,7 +334,7 @@ Anthophyllite   -12.4    5.70E-04  52       0.4      -13.7    5.00E-06  48
 	Added Basic function f_visc("H+") that returns the fractional contribution of a species to 
 	viscosity of the solution when parameters are defined for the species with -viscosity. 
 	Actually, it gives the contribution of the species to the B and D terms in the Jones-Dole 
-	eqution, assuming that the A term is small. The fractional contribution can be negative, for 
+	equation, assuming that the A term is small. The fractional contribution can be negative, for
 	example f_visc("K+") is usually less than zero.
 	
 	Bug-fix: When -Vm parameters of SOLUTION_SPECIES were read after -viscosity parameters, the 
@@ -599,7 +599,7 @@ Anthophyllite   -12.4    5.70E-04  52       0.4      -13.7    5.00E-06  48
 	The YAML capability would be especially useful if a GUI (Graphical User Interface)
 	is used to set up model initial conditions. The GUI could write a YAML file
 	that contains directives for PhreeqcRM methods that need to be run and 
-	the corresonding data needed to initialize a PhreeqcRM instance--for example, 
+	the corresponding data needed to initialize a PhreeqcRM instance--for example,
 	setting units; running a PHREEQC input	file to define initial and 
 	boundary conditions; distribution of initial conditions to the model cells; 
 	setting initial porosity, saturation, temperature, and pressure. 
@@ -674,7 +674,7 @@ Anthophyllite   -12.4    5.70E-04  52       0.4      -13.7    5.00E-06  48
 		identified by name.
 		
 	int GetVarNbytes(std::string name)
-		Returns the total number of bytes neded to store the value or vector
+		Returns the total number of bytes needed to store the value or vector
 		of values identified by name.
 		
 	std::string GetVarType(std::string name)
@@ -1110,7 +1110,7 @@ USER_PUNCH 2
 	related to the decay of the surface potential with distance from the 
 	surface. Theory says that the potential at distance d from the surface 
 	is equal to psi0*exp(d/DL), where psi0 is the surface potential and DL is 
-	the Debye length. The lengh is inversely related to ionic strength.
+	the Debye length. The length is inversely related to ionic strength.
 	Example: 
 	
 	10 DL = DEBYE_LENGTH
@@ -1181,7 +1181,7 @@ Version 3.6.2: January 28, 2020
  	----------------
 	January 28, 2020
 	----------------
-	PhreeqcRM: Documenation for Fortran RM_RunString had incorrect order for instances.
+	PhreeqcRM: Documentation for Fortran RM_RunString had incorrect order for instances.
 	The order is workers, initial_phreeqc, utilities.
 	
  	----------------
@@ -1862,7 +1862,7 @@ Version 3.4.0: November 9, 2017 (svn 12927)
 	H+ = H+
 		-dw	9.31e-9  763  0.46  1e-10
 		
-	where the first number is the diffusion coeficient at 25 C, and the second number is a damping
+	where the first number is the diffusion coefficient at 25 C, and the second number is a damping
 	factor for the temperature correction, as proposed by Smolyakov, according to Anderko and Lencka,
 	1997, Ind. Chem. Eng. Res. 36, 1932-1943:
 	
@@ -2465,7 +2465,7 @@ Version 3.2.2: August 24, 2015
         svn 9998
         --------
         Pitzer.dat was adjusted to fit CO2 pressure and density by changing
-        Vm, analytical expression, and adding a CO2-CO2 iteraction parameter.
+        Vm, analytical expression, and adding a CO2-CO2 interaction parameter.
                 
         --------
         svn 9995
@@ -2517,7 +2517,7 @@ Version 3.2.1: July 7, 2015
         --------
         svn 9930
         --------
-        PhreeqcRM had a serious error in the convertion of units from transport 
+        PhreeqcRM had a serious error in the conversion of units from transport
         to themodule. The error occurred when using H2O as a component and mg/L 
         as the transport unit. 
 
@@ -2721,7 +2721,7 @@ Version 3.1.5: December 18, 2014
         --------
         svn 9000
         --------
-        Kinetic names were not saved correctly to allow unique retrival by name. 
+        Kinetic names were not saved correctly to allow unique retrieval by name.
         The error could have lead to misidentification of kinetic reactions for a
         cell.
         
@@ -2840,7 +2840,7 @@ Version 3.1.2: March 1, 2014
         svn 8520
         --------
         
-        Changes in MCD to accomodate unequal cell lengths.
+        Changes in MCD to accommodate unequal cell lengths.
         
         --------
         svn 8502
@@ -2949,7 +2949,7 @@ Version 3.1.1: December 6, 2013
 	automatic -reset false.
         
         A file may be defined for each SELECTED_OUTPUT n that will
-	recieve the output from the data block. Using i to
+	receive the output from the data block. Using i to
 	represent a specific integer, USER_PUNCH i will write to
 	the file defined for SELECTED_OUTPUT i. If USER_PUNCH i is
 	defined, but SELECTED_OUTPUT i is not, then no data will
@@ -2967,7 +2967,7 @@ Version 3.1.1: December 6, 2013
         If SELECTED_OUTPUT i has been defined, a new data block
         of SELECTED_OUTPUT i will retain the previous definition
         if only -active and (or) -user_punch are defined. Defining
-        any other identifier will cause the old definiton
+        any other identifier will cause the old definition
         to be removed and its file closed; the data for 
         SELECTED_OUTPUT i will be defined entirely by the new 
         data block. 
@@ -3121,7 +3121,7 @@ Version 3.1.1: December 6, 2013
         svn 7829
         --------
         
-        Added Basic fuction EQUIV_FRAC that returns the
+        Added Basic function EQUIV_FRAC that returns the
         equivalent fraction of a surface or exchange
         species. The three arguments are
         (1) Species name (input),
@@ -3133,7 +3133,7 @@ Version 3.1.1: December 6, 2013
         
         10 f = EQUIV_FRAC("AlX3", eq, x$)
         
-        f = equivlalent fraction of AlX3 relative to 
+        f = equivalent fraction of AlX3 relative to
             total equivalents of X sites.
         eq = 3.0
         x$ = "X"
@@ -3154,7 +3154,7 @@ Version 3.1.1: December 6, 2013
         svn 7828
         --------
         
-        Added Basic fuction SPECIES_FORMULA that returns the
+        Added Basic function SPECIES_FORMULA that returns the
         stoichiometry of an aqueous, exchange, or surface 
         species. The function returns a string: "aq" for 
         aqueous, "ex" for exchange, "surf" for surface, 
@@ -3477,7 +3477,7 @@ Version 2.18.0: April  9, 2011
 	This automatic adjustment is suggested rather than
 	explicit definition of the initial guesses through
 	SOLUTION_MODIFY; -activities. However, the -activities
-	identifier may be used and will supercede the automatic
+	identifier may be used and will supersede the automatic
 	adjustment.  
 
 	The adjustment of the initial guesses for activities
@@ -3717,7 +3717,7 @@ Version 2.18.0: April  9, 2011
 	
 	The example below is indented to indicate which 
 	information is necessary to change a data item.
-	Working back through the indention levels for
+	Working back through the indentation levels for
 	and item, each heading of a lower order is 
 	necessary to define the data item. In the example
 	below, to change the number of moles of barite from
@@ -4183,7 +4183,7 @@ Version 2.18.0: April  9, 2011
         --------
         svn 4830
         --------
-        Changed default for exchange species activty 
+        Changed default for exchange species activity
         coefficients to be equal to the Pitzer
         aqueous activity coefficients when using Pitzer
         aqueous model. Default is
@@ -4467,7 +4467,7 @@ Version 2.17.0: February 25, 2010
         phi(i,inf) = a + bt +ct^2
         beta(i) = d + et + ft^2
         
-        where a, b, c, d, e, and f are empirical constants and t in Celcius.
+        where a, b, c, d, e, and f are empirical constants and t in Celsius.
         Data input of the constants are in the keyword data block SOLUTION_SPECIES
         using the new identifier -millero.
         
@@ -4585,7 +4585,7 @@ Version 2.15.0: February 5, 2008
         svn 2680
         --------
 
-        Identifiers for paramaters controlling the integration by
+        Identifiers for parameters controlling the integration by
         CVODE have been added in the KINETICS data block. 
         
         -bad_step_max     bad_steps
@@ -5202,7 +5202,7 @@ Version 2.9:
 ------------------------------------------------------------
 *       Added new keyword COPY that allows a data entity 
                 to be copied from one index to a new index 
-                or to a range of indicies. Format is 
+                or to a range of indices. Format is
 
         COPY keyword index index_start[-index_end]
 
@@ -5241,7 +5241,7 @@ Version 2.9:
         10 t = SYS("As")
 
         the function will return the total arsenic in the system.
-        (2) 5 argumens
+        (2) 5 arguments
 
         10 t = SYS("As", count_species, names$, types$, moles)
 
@@ -5667,7 +5667,7 @@ Version 2.18.0: April  9, 2011
         --------
         svn 5212
         --------
-        Subscript error in solver (ineq) when reseting deltas 
+        Subscript error in solver (ineq) when resetting deltas
         after optimization failed.
         
         --------
@@ -5817,7 +5817,7 @@ Version 2.17.0: February 25, 2010
         --------
         svn 4115
         --------
-        Fixed bugs with unititialized strings in Basic, which 
+        Fixed bugs with uninitialized strings in Basic, which
         caused an error in renumbering with PhreeqcI. Tested
         most Basic functions. Fixed bugs with LG and GAMMA 
         functions, which did not return the correct values
@@ -5833,7 +5833,7 @@ Version 2.17.0: February 25, 2010
         SIT and Pitzer, each species has an unknown, so the
         number of unknowns is large for a system with many
         elements. Now set the maximum iterations to be 
-        equal to the number of unknows plus the number of
+        equal to the number of unknowns plus the number of
         equations/inequalities. 
 
         --------
@@ -6193,7 +6193,7 @@ Version 2.13.1: January 16, 2007
 
         svn 1368: (1) Added multicomponent diffusion in transport and
         SOLUTION_SPECIES. (2) Added BASIC functions to obtain and
-        modify the porosity in a cell. (3) Aded mobile surface and Donnan
+        modify the porosity in a cell. (3) Added mobile surface and Donnan
         option in SURFACE.  (4) Added special BASIC function to change
         the diffusion coefficient of a SURFACE, and hence to
         change the status from mobile to immobile or immobile to
@@ -6295,7 +6295,7 @@ SURFACE_SPECIES
                   Plane 2 (or d) is 0.
 
 
-        svn 1030: Fixed bug in tranport. Mixing was not printed
+        svn 1030: Fixed bug in transport. Mixing was not printed
         when using -cvode in kinetics.
 
         svn 984: Fixed bug in transport when cell without a
@@ -6558,7 +6558,7 @@ Version 2.9 Date: Wed September 15, 2004
 
         Added new keyword COPY that allows a data entity 
                 to be copied from one index to a new index 
-                or to a range of indicies. Format is 
+                or to a range of indices. Format is
 
                 COPY keyword index index_start[-index_end]
         
@@ -6603,7 +6603,7 @@ Version 2.9 Date: Wed September 15, 2004
         10 t = SYS("As")
 
         the function will return the total arsenic in the system.
-        (2) 5 argumens
+        (2) 5 arguments
 
         10 t = SYS("As", count_species, names$, types$, moles)
 

From 24d2c771f3830a122fc3f91d5f0b185c0128bdfb Mon Sep 17 00:00:00 2001
From: David Parkhurst <dlparkhurst@gmail.com>
Date: Tue, 17 Sep 2024 10:15:25 -0600
Subject: [PATCH 210/384] Tony updated OH- viscosity

---
 Amm.dat           | 14 ++++++++------
 phreeqc.dat       | 14 ++++++++------
 phreeqc_rates.dat | 14 ++++++++------
 pitzer.dat        | 11 ++++++-----
 4 files changed, 30 insertions(+), 23 deletions(-)

diff --git a/Amm.dat b/Amm.dat
index c7169124..17d8d243 100644
--- a/Amm.dat
+++ b/Amm.dat
@@ -213,7 +213,7 @@ H2O = OH- + H+
 	-analytic 293.29227 0.1360833 -10576.913 -123.73158 0 -6.996455e-5
 	-gamma 3.5 0
 	-Vm -9.66 28.5 80 -22.9 1.89 0 1.09 0 0 1
-	-viscosity -1.02e-1 0.189 9.4e-3 -4e-5 0 3.281 -2.053 # < 5 M Li,Na,KOH
+	-viscosity -2.26e-2 0.106 2.184e-2  -3.2e-3 0 0.4082 -1.634 # < 5 M Li,Na,KOH
 	-dw 5.27e-9 478 0.8695
 2 H2O = O2 + 4 H+ + 4 e-
 	-log_k -86.08
@@ -243,11 +243,13 @@ CO3-2 + 2 H+ = CO2 + H2O
 	-analytic 464.1965 0.09344813 -26986.16 -165.75951 2248628.9
 	-Vm 7.29 0.92 2.07 -1.23 -1.6 # McBride et al. 2015, JCED 60, 171
 	-gamma 0 0.066 # Rumpf et al. 1994, J. Sol. Chem. 23, 431
+	-viscosity 6.8e-3 9.03e-2 3.27e-2 0 0 0 0.18
 	-dw 1.92e-9 -120 # TK dependence from Cadogan et al. 2014, , JCED 59, 519
 2 CO2 = (CO2)2 # activity correction for CO2 solubility at high P, T
 	-log_k -1.8
 	-analytical_expression 8.68 -0.0103 -2190
 	-Vm 14.58 1.84 4.14 -2.46 -3.2
+	-viscosity 1.36e-2 0.1806 3.27e-2 0 0 0 0.36
 	-dw 1.92e-9 -120 # TK dependence from Cadogan et al. 2014, , JCED 59, 519
 CO3-2 + 10 H+ + 8 e- = CH4 + 3 H2O
 	-log_k 41.071
@@ -446,8 +448,8 @@ Mg+2 + F- = MgF+
 	-delta_h 3.2 kcal
 	-gamma 4.5 0
 	-Vm .6494 -6.1958 8.1852 -2.5229 .9706 4.5 # supcrt
-Na+ + OH- = NaOH
-	-log_k -10 # remove this complex
+# Na+ + OH- = NaOH
+	# -log_k -14.7 # remove this complex
 Na+ + HCO3- = NaHCO3
 	-log_k -0.06; -delta_h 21 kJ
 	-gamma 0 0.2
@@ -1938,15 +1940,15 @@ END
 # For details, consult ref. 1.
 # =============================================================================================
 # The viscosity is calculated with a (modified) Jones-Dole equation:
-#    viscos / viscos_0 = 1 + A Sum(0.5 z_i m_i) + fan (B_i m_i + D_i m_i n_i)
+#    viscos / viscos_0 = 1 + A * Sum(0.5 z_i m_i) + fan * Sum(B_i m_i + D_i m_i n_i)
 # Parameters are for calculating the B and D terms:
 #    -viscosity 9.35e-2 -8.31e-2 2.487e-2 4.49e-4 2.01e-2 1.570    0
 #    #	   b0	  b1	  b2	 d1	  d2	 d3	tan
 #    z_i is absolute charge number, m_i is molality of i
 #    B_i = b0 + b1 exp(-b2 * tc)
 #    fan = (2 - tan V_i / V_Cl-), corrects for the volume of anions
-#    D_i = d1 + exp(-d2 tc)
-#    n_i = ((1 + fI)^d3 + ((z_i^2 + z_i) / 2 � m_i)d^3 / (2 + fI), fI is an ionic strength term.
+#    D_i = d1 * exp(-d2 tc)
+#    n_i = (I^d3 * (1 + fI) + ((z_i^2 + z_i) / 2 � m_i)^d3) / (2 + fI), fI is an ionic strength term.
 # For details, consult ref. 4.
 #
 # ref. 1: Appelo, Parkhurst and Post, 2014. Geochim. Cosmochim. Acta 125, 49�67.
diff --git a/phreeqc.dat b/phreeqc.dat
index 04fe478e..9d281f84 100644
--- a/phreeqc.dat
+++ b/phreeqc.dat
@@ -213,7 +213,7 @@ H2O = OH- + H+
 	-analytic 293.29227 0.1360833 -10576.913 -123.73158 0 -6.996455e-5
 	-gamma 3.5 0
 	-Vm -9.66 28.5 80 -22.9 1.89 0 1.09 0 0 1
-	-viscosity -1.02e-1 0.189 9.4e-3 -4e-5 0 3.281 -2.053 # < 5 M Li,Na,KOH
+	-viscosity -2.26e-2 0.106 2.184e-2  -3.2e-3 0 0.4082 -1.634 # < 5 M Li,Na,KOH
 	-dw 5.27e-9 478 0.8695
 2 H2O = O2 + 4 H+ + 4 e-
 	-log_k -86.08
@@ -243,11 +243,13 @@ CO3-2 + 2 H+ = CO2 + H2O
 	-analytic 464.1965 0.09344813 -26986.16 -165.75951 2248628.9
 	-Vm 7.29 0.92 2.07 -1.23 -1.6 # McBride et al. 2015, JCED 60, 171
 	-gamma 0 0.066 # Rumpf et al. 1994, J. Sol. Chem. 23, 431
+	-viscosity 6.8e-3 9.03e-2 3.27e-2 0 0 0 0.18
 	-dw 1.92e-9 -120 # TK dependence from Cadogan et al. 2014, , JCED 59, 519
 2 CO2 = (CO2)2 # activity correction for CO2 solubility at high P, T
 	-log_k -1.8
 	-analytical_expression 8.68 -0.0103 -2190
 	-Vm 14.58 1.84 4.14 -2.46 -3.2
+	-viscosity 1.36e-2 0.1806 3.27e-2 0 0 0 0.36
 	-dw 1.92e-9 -120 # TK dependence from Cadogan et al. 2014, , JCED 59, 519
 CO3-2 + 10 H+ + 8 e- = CH4 + 3 H2O
 	-log_k 41.071
@@ -446,8 +448,8 @@ Mg+2 + F- = MgF+
 	-delta_h 3.2 kcal
 	-gamma 4.5 0
 	-Vm .6494 -6.1958 8.1852 -2.5229 .9706 4.5 # supcrt
-Na+ + OH- = NaOH
-	-log_k -10 # remove this complex
+# Na+ + OH- = NaOH
+	# -log_k -14.7 # remove this complex
 Na+ + HCO3- = NaHCO3
 	-log_k -0.06; -delta_h 21 kJ
 	-gamma 0 0.2
@@ -1938,15 +1940,15 @@ END
 # For details, consult ref. 1.
 # =============================================================================================
 # The viscosity is calculated with a (modified) Jones-Dole equation:
-#    viscos / viscos_0 = 1 + A Sum(0.5 z_i m_i) + fan (B_i m_i + D_i m_i n_i)
+#    viscos / viscos_0 = 1 + A * Sum(0.5 z_i m_i) + fan * Sum(B_i m_i + D_i m_i n_i)
 # Parameters are for calculating the B and D terms:
 #    -viscosity 9.35e-2 -8.31e-2 2.487e-2 4.49e-4 2.01e-2 1.570    0
 #    #	   b0	  b1	  b2	 d1	  d2	 d3	tan
 #    z_i is absolute charge number, m_i is molality of i
 #    B_i = b0 + b1 exp(-b2 * tc)
 #    fan = (2 - tan V_i / V_Cl-), corrects for the volume of anions
-#    D_i = d1 + exp(-d2 tc)
-#    n_i = ((1 + fI)^d3 + ((z_i^2 + z_i) / 2 � m_i)d^3 / (2 + fI), fI is an ionic strength term.
+#    D_i = d1 * exp(-d2 tc)
+#    n_i = (I^d3 * (1 + fI) + ((z_i^2 + z_i) / 2 � m_i)^d3) / (2 + fI), fI is an ionic strength term.
 # For details, consult ref. 4.
 #
 # ref. 1: Appelo, Parkhurst and Post, 2014. Geochim. Cosmochim. Acta 125, 49�67.
diff --git a/phreeqc_rates.dat b/phreeqc_rates.dat
index 50a5e0d4..bd1eb678 100644
--- a/phreeqc_rates.dat
+++ b/phreeqc_rates.dat
@@ -213,7 +213,7 @@ H2O = OH- + H+
 	-analytic 293.29227 0.1360833 -10576.913 -123.73158 0 -6.996455e-5
 	-gamma 3.5 0
 	-Vm -9.66 28.5 80 -22.9 1.89 0 1.09 0 0 1
-	-viscosity -1.02e-1 0.189 9.4e-3 -4e-5 0 3.281 -2.053 # < 5 M Li,Na,KOH
+	-viscosity -2.26e-2 0.106 2.184e-2  -3.2e-3 0 0.4082 -1.634 # < 5 M Li,Na,KOH
 	-dw 5.27e-9 478 0.8695
 2 H2O = O2 + 4 H+ + 4 e-
 	-log_k -86.08
@@ -243,11 +243,13 @@ CO3-2 + 2 H+ = CO2 + H2O
 	-analytic 464.1965 0.09344813 -26986.16 -165.75951 2248628.9
 	-Vm 7.29 0.92 2.07 -1.23 -1.6 # McBride et al. 2015, JCED 60, 171
 	-gamma 0 0.066 # Rumpf et al. 1994, J. Sol. Chem. 23, 431
+	-viscosity 6.8e-3 9.03e-2 3.27e-2 0 0 0 0.18
 	-dw 1.92e-9 -120 # TK dependence from Cadogan et al. 2014, , JCED 59, 519
 2 CO2 = (CO2)2 # activity correction for CO2 solubility at high P, T
 	-log_k -1.8
 	-analytical_expression 8.68 -0.0103 -2190
 	-Vm 14.58 1.84 4.14 -2.46 -3.2
+	-viscosity 1.36e-2 0.1806 3.27e-2 0 0 0 0.36
 	-dw 1.92e-9 -120 # TK dependence from Cadogan et al. 2014, , JCED 59, 519
 CO3-2 + 10 H+ + 8 e- = CH4 + 3 H2O
 	-log_k 41.071
@@ -446,8 +448,8 @@ Mg+2 + F- = MgF+
 	-delta_h 3.2 kcal
 	-gamma 4.5 0
 	-Vm .6494 -6.1958 8.1852 -2.5229 .9706 4.5 # supcrt
-Na+ + OH- = NaOH
-	-log_k -10 # remove this complex
+# Na+ + OH- = NaOH
+	# -log_k -14.7 # remove this complex
 Na+ + HCO3- = NaHCO3
 	-log_k -0.06; -delta_h 21 kJ
 	-gamma 0 0.2
@@ -3128,15 +3130,15 @@ Wollastonite    -6.97   700             56      0.4     0       0
 # For details, consult ref. 1.
 # =============================================================================================
 # The viscosity is calculated with a (modified) Jones-Dole equation:
-#    viscos / viscos_0 = 1 + A Sum(0.5 z_i m_i) + fan (B_i m_i + D_i m_i n_i)
+#    viscos / viscos_0 = 1 + A * Sum(0.5 z_i m_i) + fan * Sum(B_i m_i + D_i m_i n_i)
 # Parameters are for calculating the B and D terms:
 #    -viscosity 9.35e-2 -8.31e-2 2.487e-2 4.49e-4 2.01e-2 1.570    0
 #    #	   b0	  b1	  b2	 d1	  d2	 d3	tan
 #    z_i is absolute charge number, m_i is molality of i
 #    B_i = b0 + b1 exp(-b2 * tc)
 #    fan = (2 - tan V_i / V_Cl-), corrects for the volume of anions
-#    D_i = d1 + exp(-d2 tc)
-#    n_i = ((1 + fI)^d3 + ((z_i^2 + z_i) / 2 � m_i)d^3 / (2 + fI), fI is an ionic strength term.
+#    D_i = d1 * exp(-d2 tc)
+#    n_i = (I^d3 * (1 + fI) + ((z_i^2 + z_i) / 2 � m_i)^d3) / (2 + fI), fI is an ionic strength term.
 # For details, consult ref. 4.
 #
 # ref. 1: Appelo, Parkhurst and Post, 2014. Geochim. Cosmochim. Acta 125, 49�67.
diff --git a/pitzer.dat b/pitzer.dat
index 0f7579f9..ba90d9e9 100644
--- a/pitzer.dat
+++ b/pitzer.dat
@@ -132,7 +132,7 @@ H2Sg = H2Sg # H2S
 H2O = OH- + H+
 	-analytic 293.29227 0.1360833 -10576.913 -123.73158 0 -6.996455e-5
 	-Vm -9.66 28.5 80 -22.9 1.89 0 1.09 0 0 1
-	-viscosity -5.45e-2 0.142 1.45e-2 -3e-5 0 3.231 -1.791 # < 5 M Li,Na,KOH
+	-viscosity -2.26e-2 0.106 2.184e-2  -3.2e-3 0 0.4082 -1.634 # < 5 M Li,Na,KOH
  	-dw 5.27e-9 491 1.851 0 0.3256
 CO3-2 + H+ = HCO3-
 	log_k 10.3393;  delta_h -3.561 kcal
@@ -145,6 +145,7 @@ CO3-2 + 2 H+ = CO2 + H2O
 	delta_h -5.738 kcal
 	-analytic 464.1965 0.09344813 -26986.16 -165.75951 2248628.9
 	-Vm 7.29 0.92 2.07 -1.23 -1.6 # McBride et al. 2015, JCED 60, 171
+	-viscosity 1.15e-2 9.82e-2 3.59e-2 0 0 0 0.266
 	-dw 1.92e-9 -120 # TK dependence from Cadogan et al. 2014, , JCED 59, 519
 SO4-2 + H+ = HSO4-
 	-log_k 1.988;  -delta_h 3.85 kcal
@@ -1011,15 +1012,15 @@ END
 # For details, consult ref. 1.
 # =============================================================================================
 # The viscosity is calculated with a (modified) Jones-Dole equation:
-#    viscos / viscos_0 = 1 + A Sum(0.5 z_i m_i) + fan (B_i m_i + D_i m_i n_i)
+#    viscos / viscos_0 = 1 + A * Sum(0.5 z_i m_i) + fan * Sum(B_i m_i + D_i m_i n_i)
 # Parameters are for calculating the B and D terms:
 #    -viscosity 9.35e-2 -8.31e-2 2.487e-2 4.49e-4 2.01e-2 1.570    0
-#    #           b0       b1       b2      d1       d2      d3     tan
+#    #	   b0	  b1	  b2	 d1	  d2	 d3	tan
 #    z_i is absolute charge number, m_i is molality of i
 #    B_i = b0 + b1 exp(-b2 * tc)
 #    fan = (2 - tan V_i / V_Cl-), corrects for the volume of anions
-#    D_i = d1 + exp(-d2 tc)
-#    n_i = ((1 + fI)^d3 + ((z_i^2 + z_i) / 2 � m_i)d^3 / (2 + fI), fI is an ionic strength term.
+#    D_i = d1 * exp(-d2 tc)
+#    n_i = (I^d3 * (1 + fI) + ((z_i^2 + z_i) / 2 � m_i)^d3) / (2 + fI), fI is an ionic strength term.
 # For details, consult ref. 5.
 #
 # ref. 1: Appelo, Parkhurst and Post, 2014. Geochim. Cosmochim. Acta 125, 49�67.

From 8d50b95a9fe30f7fedc2d189b361c7849a68df01 Mon Sep 17 00:00:00 2001
From: "Charlton, Scott R" <charlton@usgs.gov>
Date: Fri, 20 Sep 2024 14:36:02 -0600
Subject: [PATCH 211/384] Updated output files for current version

---
 ex1.out     |   3 +-
 ex10.out    |   6 +-
 ex11.out    |   3 +-
 ex11trn.sel |  38 ++---
 ex12.sel    |   4 +-
 ex12a.sel   |  12 +-
 ex13a.out   |   1 -
 ex13ac.out  |   1 -
 ex13b.out   |   1 -
 ex13c.out   |   1 -
 ex14.out    |  21 +--
 ex16.out    |   6 +-
 ex17b.out   |   4 +-
 ex18.out    |   8 +-
 ex21.out    |   2 -
 ex22.out    | 432 ++++++++++++++++++++++++++--------------------------
 ex3.out     |  80 +++++-----
 ex4.out     |   7 +-
 ex5.out     |  25 ++-
 ex6.out     |   8 +-
 ex7.out     |  88 +++++------
 ex8.out     | 146 +++++++-----------
 ex8.sel     |   4 +-
 ex9.out     |  34 ++---
 24 files changed, 433 insertions(+), 502 deletions(-)

diff --git a/ex1.out b/ex1.out
index 1e5dee3b..62b2a326 100644
--- a/ex1.out
+++ b/ex1.out
@@ -124,7 +124,7 @@ Initial solution 1.	SEAWATER FROM NORDSTROM AND OTHERS (1979)
       Specific Conductance (µS/cm,  25°C)  = 52856
                           Density (g/cm³)  =   1.02328
                                Volume (L)  =   1.01278
-                        Viscosity (mPa s)  =   0.96029
+                        Viscosity (mPa s)  =   0.96030
                         Activity of water  =   0.981
                  Ionic strength (mol/kgw)  =   6.704e-01
                        Mass of water (kg)  =   1.000e+00
@@ -248,7 +248,6 @@ Na            4.854e-01
    Na+             4.712e-01   3.381e-01    -0.327    -0.471    -0.144     -0.51
    NaSO4-          1.396e-02   9.473e-03    -1.855    -2.024    -0.168      8.22
    NaHCO3          2.252e-04   3.066e-04    -3.647    -3.513     0.134     31.73
-   NaOH            4.773e-17   5.570e-17   -16.321   -16.254     0.067     (0)  
 O(0)          4.381e-04
    O2              2.190e-04   2.556e-04    -3.659    -3.592     0.067     30.40
 S(6)          2.926e-02
diff --git a/ex10.out b/ex10.out
index a4bf78c6..3a5e7131 100644
--- a/ex10.out
+++ b/ex10.out
@@ -123,7 +123,7 @@ Initial solution 1.
       Specific Conductance (µS/cm,  25°C)  = 701
                           Density (g/cm³)  =   0.99755
                                Volume (L)  =   1.00310
-                        Viscosity (mPa s)  =   0.89435
+                        Viscosity (mPa s)  =   0.89463
                         Activity of water  =   1.000
                  Ionic strength (mol/kgw)  =   1.134e-02
                        Mass of water (kg)  =   1.000e+00
@@ -206,10 +206,10 @@ CO2(g)           -0.01    -1.48     -1.47    1.000e+01   9.961e+00  -3.875e-02
 
                                        pH  =   6.058      Charge balance
                                        pe  =  11.902      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  25°C)  = 1708
+      Specific Conductance (µS/cm,  25°C)  = 1684
                           Density (g/cm³)  =   0.99860
                                Volume (L)  =   1.00434
-                        Viscosity (mPa s)  =   0.89962
+                        Viscosity (mPa s)  =   0.92188
                         Activity of water  =   0.999
                  Ionic strength (mol/kgw)  =   2.900e-02
                        Mass of water (kg)  =   9.999e-01
diff --git a/ex11.out b/ex11.out
index c9b25c64..47df60a7 100644
--- a/ex11.out
+++ b/ex11.out
@@ -126,7 +126,7 @@ Initial solution 1.	Initial solution for column
                         Activity of water  =   1.000
                  Ionic strength (mol/kgw)  =   1.200e-03
                        Mass of water (kg)  =   1.000e+00
-                 Total alkalinity (eq/kg)  =  -1.017e-18
+                 Total alkalinity (eq/kg)  =  -1.027e-18
                          Temperature (°C)  =  25.00
                   Electrical balance (eq)  =  -9.088e-17
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
@@ -150,7 +150,6 @@ N(5)          1.200e-03
    NO3-            1.200e-03   1.154e-03    -2.921    -2.938    -0.017     29.49
 Na            1.000e-03
    Na+             1.000e-03   9.621e-04    -3.000    -3.017    -0.017     -1.47
-   NaOH            9.666e-21   9.668e-21   -20.015   -20.015     0.000     (0)  
 O(0)          5.351e-04
    O2              2.676e-04   2.676e-04    -3.573    -3.572     0.000     30.40
 
diff --git a/ex11trn.sel b/ex11trn.sel
index c1c2d809..79b36acc 100644
--- a/ex11trn.sel
+++ b/ex11trn.sel
@@ -57,27 +57,27 @@
                   55	  8.344533301406e-04	  1.131625845338e-03	  3.655466698441e-04	  0.000000000000e+00	  1.387500000000e+00	
                   56	  7.847919650475e-04	  1.142020362045e-03	  4.152080349369e-04	  0.000000000000e+00	  1.412500000000e+00	
                   57	  7.284538372959e-04	  1.150973656035e-03	  4.715461626881e-04	  3.531139650212e-28	  1.437500000000e+00	
-                  58	  6.674661295231e-04	  1.158656441394e-03	  5.325338704605e-04	  4.216133178351e-26	  1.462500000000e+00	
+                  58	  6.674661295231e-04	  1.158656441394e-03	  5.325338704605e-04	  4.216133178352e-26	  1.462500000000e+00	
                   59	  6.042301758578e-04	  1.165225432017e-03	  5.957698241254e-04	  2.112623929847e-24	  1.487500000000e+00	
-                  60	  5.410707042902e-04	  1.170823053923e-03	  6.589292956926e-04	  9.154192241146e-23	  1.512500000000e+00	
+                  60	  5.410707042902e-04	  1.170823053923e-03	  6.589292956926e-04	  9.154192241147e-23	  1.512500000000e+00	
                   61	  4.799177066706e-04	  1.175577598779e-03	  7.200822933118e-04	  3.514353871101e-21	  1.537500000000e+00	
-                  62	  4.221746364521e-04	  1.179603706071e-03	  7.778253635299e-04	  1.207213754641e-19	  1.562500000000e+00	
-                  63	  3.687296865690e-04	  1.183003078326e-03	  8.312703134126e-04	  3.694071268300e-18	  1.587500000000e+00	
-                  64	  3.200378094467e-04	  1.185865350144e-03	  8.799621905343e-04	  1.035721724513e-16	  1.612500000000e+00	
-                  65	  2.762284431584e-04	  1.188269047043e-03	  9.237715568171e-04	  2.657316487699e-15	  1.637500000000e+00	
-                  66	  2.371960440990e-04	  1.190282583741e-03	  9.628039557559e-04	  6.272120678983e-14	  1.662500000000e+00	
+                  62	  4.221746364521e-04	  1.179603706071e-03	  7.778253635299e-04	  1.207213754642e-19	  1.562500000000e+00	
+                  63	  3.687296865690e-04	  1.183003078326e-03	  8.312703134126e-04	  3.694071268301e-18	  1.587500000000e+00	
+                  64	  3.200378094467e-04	  1.185865350144e-03	  8.799621905343e-04	  1.035721724514e-16	  1.612500000000e+00	
+                  65	  2.762284431584e-04	  1.188269047043e-03	  9.237715568171e-04	  2.657316487700e-15	  1.637500000000e+00	
+                  66	  2.371960440990e-04	  1.190282583741e-03	  9.628039557559e-04	  6.272120678986e-14	  1.662500000000e+00	
                   67	  2.026802660677e-04	  1.191965263410e-03	  9.973197311041e-04	  1.404108206640e-12	  1.687500000000e+00	
-                  68	  1.723175379753e-04	  1.193368249524e-03	  1.027682402586e-03	  2.970943178733e-11	  1.712500000000e+00	
-                  69	  1.456986526365e-04	  1.194535490349e-03	  1.054300174205e-03	  5.865691832664e-10	  1.737500000000e+00	
-                  70	  1.223834694923e-04	  1.195504582884e-03	  1.077593516927e-03	  1.150677988345e-08	  1.762500000000e+00	
-                  71	  1.019262303182e-04	  1.196307568531e-03	  1.097657241059e-03	  2.082643005567e-07	  1.787500000000e+00	
-                  72	  8.381480436917e-05	  1.196971656899e-03	  1.109525476375e-03	  3.329859617447e-06	  1.812500000000e+00	
-                  73	  6.668225222783e-05	  1.197519877322e-03	  1.024937206784e-03	  5.419027048444e-05	  1.837500000000e+00	
+                  68	  1.723175379753e-04	  1.193368249524e-03	  1.027682402586e-03	  2.970943178734e-11	  1.712500000000e+00	
+                  69	  1.456986526365e-04	  1.194535490349e-03	  1.054300174205e-03	  5.865691832667e-10	  1.737500000000e+00	
+                  70	  1.223834694923e-04	  1.195504582884e-03	  1.077593516927e-03	  1.150677988346e-08	  1.762500000000e+00	
+                  71	  1.019262303182e-04	  1.196307568531e-03	  1.097657241059e-03	  2.082643005568e-07	  1.787500000000e+00	
+                  72	  8.381480436917e-05	  1.196971656899e-03	  1.109525476375e-03	  3.329859617448e-06	  1.812500000000e+00	
+                  73	  6.668225222783e-05	  1.197519877322e-03	  1.024937206784e-03	  5.419027048446e-05	  1.837500000000e+00	
                   74	  5.053198367604e-05	  1.197971659937e-03	  7.350507107061e-04	  2.072086528030e-04	  1.862500000000e+00	
-                  75	  3.879701357395e-05	  1.198343349753e-03	  5.356918142768e-04	  3.127555860708e-04	  1.887500000000e+00	
+                  75	  3.879701357395e-05	  1.198343349753e-03	  5.356918142767e-04	  3.127555860708e-04	  1.887500000000e+00	
                   76	  3.007678322722e-05	  1.198648658204e-03	  4.021188008094e-04	  3.839022079790e-04	  1.912500000000e+00	
-                  77	  2.344463549483e-05	  1.198899057198e-03	  3.068522371412e-04	  4.348515636801e-04	  1.937500000000e+00	
-                  78	  1.834047972307e-05	  1.199104120993e-03	  2.366187847945e-04	  4.725203677398e-04	  1.962500000000e+00	
+                  77	  2.344463549483e-05	  1.198899057198e-03	  3.068522371411e-04	  4.348515636801e-04	  1.937500000000e+00	
+                  78	  1.834047972307e-05	  1.199104120993e-03	  2.366187847944e-04	  4.725203677398e-04	  1.962500000000e+00	
                   79	  1.438416333582e-05	  1.199271821253e-03	  1.838015689086e-04	  5.009071338768e-04	  1.987500000000e+00	
                   80	  1.130287552755e-05	  1.199408780437e-03	  1.435541337153e-04	  5.225714953778e-04	  2.012500000000e+00	
                   81	  8.894854154099e-06	  1.199520488471e-03	  1.125953626079e-04	  5.392548916185e-04	  2.037500000000e+00	
@@ -86,13 +86,13 @@
                   84	  4.362237388672e-06	  1.199745698858e-03	  5.532050326743e-05	  5.701586296717e-04	  2.112500000000e+00	
                   85	  3.445231625616e-06	  1.199794545990e-03	  4.384740222256e-05	  5.763536830758e-04	  2.137500000000e+00	
                   86	  2.722483623513e-06	  1.199834157394e-03	  3.481279241283e-05	  5.812323619826e-04	  2.162500000000e+00	
-                  87	  2.152343734153e-06	  1.199866246232e-03	  2.768046312193e-05	  5.850835965725e-04	  2.187500000000e+00	
+                  87	  2.152343734153e-06	  1.199866246232e-03	  2.768046312192e-05	  5.850835965725e-04	  2.187500000000e+00	
                   88	  1.702259902002e-06	  1.199892215323e-03	  2.203774543638e-05	  5.881299973317e-04	  2.212500000000e+00	
                   89	  1.346733078607e-06	  1.199913211686e-03	  1.756522033724e-05	  5.905440232928e-04	  2.237500000000e+00	
                   90	  1.065752199293e-06	  1.199930171882e-03	  1.401446577327e-05	  5.924598910143e-04	  2.262500000000e+00	
                   91	  8.435890597776e-07	  1.199943859609e-03	  1.119149963194e-05	  5.939824556550e-04	  2.287500000000e+00	
-                  92	  6.678659094764e-07	  1.199954896813e-03	  8.944331673377e-06	  5.951939012093e-04	  2.312500000000e+00	
-                  93	  5.288312745990e-07	  1.199963789378e-03	  7.153523668295e-06	  5.961588225292e-04	  2.337500000000e+00	
+                  92	  6.678659094763e-07	  1.199954896813e-03	  8.944331673377e-06	  5.951939012093e-04	  2.312500000000e+00	
+                  93	  5.288312745990e-07	  1.199963789378e-03	  7.153523668294e-06	  5.961588225292e-04	  2.337500000000e+00	
                   94	  4.187957414427e-07	  1.199970948301e-03	  5.724978921457e-06	  5.969281126691e-04	  2.362500000000e+00	
                   95	  3.316912256408e-07	  1.199976707113e-03	  4.584400974714e-06	  5.975419539002e-04	  2.387500000000e+00	
                   96	  2.627259549757e-07	  1.199981336185e-03	  3.673012861562e-06	  5.980321305921e-04	  2.412500000000e+00	
diff --git a/ex12.sel b/ex12.sel
index 5bafa096..d549d47f 100644
--- a/ex12.sel
+++ b/ex12.sel
@@ -75,7 +75,7 @@
              2.83333	  1.078314727713e+00	  1.077198297073e+00	  2.292280169464e+01	  5.933476222844e+00	
              3.16666	  6.047305557783e-01	  6.039382767914e-01	  2.339606171644e+01	  4.701379781820e+00	
                  3.5	  3.237709470080e-01	  3.232490525632e-01	  2.367675094204e+01	  3.667800399953e+00	
-             3.83333	  1.655104664086e-01	  1.651896628001e-01	  2.383481033299e+01	  2.816701882844e+00	
+             3.83333	  1.655104664086e-01	  1.651896628002e-01	  2.383481033299e+01	  2.816701882844e+00	
              4.16666	  8.080257204240e-02	  8.061777229753e-02	  2.391938222449e+01	  2.128773573946e+00	
                  4.5	  3.768568646672e-02	  3.758557520676e-02	  2.396241442239e+01	  1.582986272153e+00	
              4.83333	  1.679767756894e-02	  1.674652868459e-02	  2.398325346955e+01	  1.157966472262e+00	
@@ -107,7 +107,7 @@
                 13.5	  1.456506511045e-03	  1.450373187822e-03	  2.399854962640e+01	  2.689568433456e-01	
              13.8333	  3.570772369452e-03	  3.557230846966e-03	  2.399644276858e+01	  3.761696764504e-01	
              14.1667	  8.372702446682e-03	  8.344318209114e-03	  2.399165568100e+01	  5.167554989993e-01	
-                14.5	  1.876668623423e-02	  1.871028306261e-02	  2.398128971588e+01	  6.972801618698e-01	
+                14.5	  1.876668623423e-02	  1.871028306262e-02	  2.398128971588e+01	  6.972801618698e-01	
              14.8333	  4.018855158439e-02	  4.008246069532e-02	  2.395991753791e+01	  9.242091443386e-01	
              15.1667	  8.218587185627e-02	  8.199729506180e-02	  2.391800270313e+01	  1.203352315083e+00	
                 15.5	  1.604262488969e-01	  1.601100284715e-01	  2.383988996925e+01	  1.539191520808e+00	
diff --git a/ex12a.sel b/ex12a.sel
index ed20e23d..caa7d6cc 100644
--- a/ex12a.sel
+++ b/ex12a.sel
@@ -105,16 +105,16 @@
                  0.5	  1.732877230198e+01	  1.732818349806e+01	  6.671816494265e+00	  2.011806700218e+01	  9.000885944563e-08	  3.998622946029e-05	
             0.833333	  1.328083118787e+01	  1.327977600374e+01	  1.072022398538e+01	  1.760855984595e+01	
              1.16667	  9.764783869793e+00	  9.763295612551e+00	  1.423670437487e+01	  1.521226338238e+01	
-                 1.5	  6.876979954453e+00	  6.875203671273e+00	  1.712479631572e+01	  1.296594983169e+01	  1.040652470946e-06	  5.706265744742e-05	
+                 1.5	  6.876979954453e+00	  6.875203671273e+00	  1.712479631572e+01	  1.296594983169e+01	  1.040652470925e-06	  5.706265744742e-05	
              1.83333	  4.633445178532e+00	  4.631592230628e+00	  1.936840775690e+01	  1.089878644681e+01	
              2.16667	  2.983957613764e+00	  2.982233846716e+00	  2.101776614197e+01	  9.031332911150e+00	
-                 2.5	  1.835670035272e+00	  1.834219344984e+00	  2.216578064517e+01	  7.375218041922e+00	  3.202792299459e-06	  1.617537638526e-05	
+                 2.5	  1.835670035272e+00	  1.834219344984e+00	  2.216578064517e+01	  7.375218041922e+00	  3.202792299443e-06	  1.617537638526e-05	
              2.83333	  1.078309641703e+00	  1.077193213980e+00	  2.292280677773e+01	  5.933464823767e+00	
              3.16667	  6.047271172834e-01	  6.039348411906e-01	  2.339606515204e+01	  4.701369003156e+00	
-                 3.5	  3.237687663205e-01	  3.232468743679e-01	  2.367675312023e+01	  3.667790507028e+00	  5.217031892205e-06	 -3.366526094913e-06	
+                 3.5	  3.237687663205e-01	  3.232468743679e-01	  2.367675312023e+01	  3.667790507028e+00	  5.217031892201e-06	 -3.366526094913e-06	
              3.83333	  1.655091653734e-01	  1.651883636811e-01	  2.383481163211e+01	  2.816693051604e+00	
              4.16667	  8.080184009388e-02	  8.061704168687e-02	  2.391938295510e+01	  2.128765894911e+00	
-                 4.5	  3.768529738011e-02	  3.758518697824e-02	  2.396241481061e+01	  1.582979760724e+00	  5.639342372489e-06	 -2.476867168243e-06	
+                 4.5	  3.768529738011e-02	  3.758518697824e-02	  2.396241481061e+01	  1.582979760724e+00	  5.639342372485e-06	 -2.476867168242e-06	
              4.83333	  1.679748179371e-02	  1.674633341902e-02	  2.398325366481e+01	  1.157961083143e+00	
              5.16667	  7.158658672534e-03	  7.133952391643e-03	  2.399286604633e+01	  8.331082803354e-01	
                  5.5	  2.918406916536e-03	  2.907101078212e-03	  2.399709289802e+01	  5.894142528789e-01	  4.455972089510e-06	 -4.912290758279e-07	
@@ -123,10 +123,10 @@
                  6.5	  1.523110828883e-04	  1.515144739607e-04	  2.399984848524e+01	  1.884278508358e-01	  2.697942283073e-06	 -4.814123673546e-08	
              6.83333	  5.227158933236e-05	  5.197321123247e-05	  2.399994802660e+01	  1.244614394110e-01	
              7.16667	  1.720693831522e-05	  1.710029263504e-05	  2.399998289958e+01	  8.078687428981e-02	
-                 7.5	  5.436060934909e-06	  5.399649415897e-06	  2.399999460027e+01	  5.153218579103e-02	  1.262649985251e-06	 -2.664487783140e-09	
+                 7.5	  5.436060934909e-06	  5.399649415897e-06	  2.399999460027e+01	  5.153218579103e-02	  1.262649985252e-06	 -2.664487783140e-09	
              7.83333	  1.649088195275e-06	  1.637200882995e-06	  2.399999836275e+01	  3.231618817631e-02	
              8.16667	  4.806358157844e-07	  4.769214798034e-07	  2.399999952305e+01	  1.995341519604e-02	
-                 8.5	  1.346685590700e-07	  1.335566766312e-07	  2.399999986642e+01	  1.218943044882e-02	  2.986653145795e-07	 -8.898265268245e-11	
+                 8.5	  1.346685590700e-07	  1.335566766312e-07	  2.399999986642e+01	  1.218943044882e-02	  2.986653145795e-07	 -8.898265268244e-11	
              8.83333	  3.634651793240e-08	  3.602679113544e-08	  2.399999996396e+01	  7.477181955864e-03	
              9.16667	  9.688299803978e-09	  9.597461159243e-09	  2.399999999040e+01	  4.798414843917e-03	
                  9.5	  3.521245209155e-09	  3.486098607350e-09	  2.399999999651e+01	  3.529705336616e-03	
diff --git a/ex13a.out b/ex13a.out
index 566b957b..b4c072b2 100644
--- a/ex13a.out
+++ b/ex13a.out
@@ -87,7 +87,6 @@ N(5)          1.000e-03
    NO3-            1.000e-03   9.572e-04    -3.000    -3.019    -0.019     29.50
 Na            1.000e-03
    Na+             1.000e-03   9.580e-04    -3.000    -3.019    -0.019     -1.47
-   NaOH            9.693e-21   9.696e-21   -20.014   -20.013     0.000     (0)  
 O(0)          5.110e-04
    O2              2.555e-04   2.556e-04    -3.593    -3.592     0.000     30.40
 
diff --git a/ex13ac.out b/ex13ac.out
index 6d99ba6b..a83605a0 100644
--- a/ex13ac.out
+++ b/ex13ac.out
@@ -87,7 +87,6 @@ N(5)          1.000e-03
    NO3-            1.000e-03   9.572e-04    -3.000    -3.019    -0.019     29.50
 Na            1.000e-03
    Na+             1.000e-03   9.580e-04    -3.000    -3.019    -0.019     -1.47
-   NaOH            9.693e-21   9.696e-21   -20.014   -20.013     0.000     (0)  
 O(0)          5.110e-04
    O2              2.555e-04   2.556e-04    -3.593    -3.592     0.000     30.40
 
diff --git a/ex13b.out b/ex13b.out
index 83257bbb..d91b1ae3 100644
--- a/ex13b.out
+++ b/ex13b.out
@@ -87,7 +87,6 @@ N(5)          1.000e-03
    NO3-            1.000e-03   9.572e-04    -3.000    -3.019    -0.019     29.50
 Na            1.000e-03
    Na+             1.000e-03   9.580e-04    -3.000    -3.019    -0.019     -1.47
-   NaOH            9.693e-21   9.696e-21   -20.014   -20.013     0.000     (0)  
 O(0)          5.110e-04
    O2              2.555e-04   2.556e-04    -3.593    -3.592     0.000     30.40
 
diff --git a/ex13c.out b/ex13c.out
index 5102e6e4..815ca21b 100644
--- a/ex13c.out
+++ b/ex13c.out
@@ -87,7 +87,6 @@ N(5)          1.000e-03
    NO3-            1.000e-03   9.572e-04    -3.000    -3.019    -0.019     29.50
 Na            1.000e-03
    Na+             1.000e-03   9.580e-04    -3.000    -3.019    -0.019     -1.47
-   NaOH            9.693e-21   9.696e-21   -20.014   -20.013     0.000     (0)  
 O(0)          5.110e-04
    O2              2.555e-04   2.556e-04    -3.593    -3.592     0.000     30.40
 
diff --git a/ex14.out b/ex14.out
index 71a465f4..fc3343ab 100644
--- a/ex14.out
+++ b/ex14.out
@@ -88,10 +88,10 @@ Initial solution 1.	Brine
 
                                        pH  =   5.713    
                                        pe  =  14.962      Equilibrium with O2(g)
-      Specific Conductance (µS/cm,  25°C)  = 243000
+      Specific Conductance (µS/cm,  25°C)  = 242995
                           Density (g/cm³)  =   1.21629
                                Volume (L)  =   1.13700
-                        Viscosity (mPa s)  =   1.95441
+                        Viscosity (mPa s)  =   1.95446
                         Activity of water  =   0.785
                  Ionic strength (mol/kgw)  =   7.270e+00
                        Mass of water (kg)  =   1.000e+00
@@ -152,7 +152,6 @@ Na            5.402e+00
    Na+             5.398e+00   1.072e+01     0.732     1.030     0.298      1.52
    NaSO4-          4.063e-03   2.370e-03    -2.391    -2.625    -0.234     35.76
    NaHCO3          6.284e-05   1.787e-03    -4.202    -2.748     1.454     31.73
-   NaOH            8.245e-19   4.397e-18   -18.084   -17.357     0.727     (0)  
 O(0)          9.585e-05
    O2              4.793e-05   2.556e-04    -4.319    -3.592     0.727     30.40
 S(-2)         0.000e+00
@@ -249,10 +248,10 @@ Dolomite          0.00   -17.08    -17.08    1.600e+00   1.597e+00  -3.272e-03
 
                                        pH  =   5.720      Charge balance
                                        pe  =  14.955      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  25°C)  = 242937
+      Specific Conductance (µS/cm,  25°C)  = 242932
                           Density (g/cm³)  =   1.21626
                                Volume (L)  =   1.13699
-                        Viscosity (mPa s)  =   1.95490
+                        Viscosity (mPa s)  =   1.95495
                         Activity of water  =   0.785
                  Ionic strength (mol/kgw)  =   7.270e+00
                        Mass of water (kg)  =   1.000e+00
@@ -313,7 +312,6 @@ Na            5.402e+00
    Na+             5.398e+00   1.072e+01     0.732     1.030     0.298      1.52
    NaSO4-          4.064e-03   2.370e-03    -2.391    -2.625    -0.234     35.76
    NaHCO3          6.240e-05   1.775e-03    -4.205    -2.751     1.454     31.73
-   NaOH            8.380e-19   4.469e-18   -18.077   -17.350     0.727     (0)  
 O(0)          9.585e-05
    O2              4.793e-05   2.556e-04    -4.319    -3.592     0.727     30.40
 S(-2)         0.000e+00
@@ -467,7 +465,7 @@ Initial solution 0.	20 x precipitation
       Specific Conductance (µS/cm,  25°C)  = 81
                           Density (g/cm³)  =   0.99708
                                Volume (L)  =   1.00298
-                        Viscosity (mPa s)  =   0.89050
+                        Viscosity (mPa s)  =   0.89051
                         Activity of water  =   1.000
                  Ionic strength (mol/kgw)  =   1.036e-03
                        Mass of water (kg)  =   1.000e+00
@@ -523,7 +521,6 @@ Na            1.227e-04
    Na+             1.223e-04   1.179e-04    -3.913    -3.928    -0.016     -1.48
    NaSO4-          3.912e-07   3.775e-07    -6.408    -6.423    -0.016    -20.88
    NaHCO3          1.957e-11   1.958e-11   -10.708   -10.708     0.000     31.73
-   NaOH            4.751e-24   4.753e-24   -23.323   -23.323     0.000     (0)  
 O(0)          5.111e-04
    O2              2.555e-04   2.556e-04    -3.593    -3.592     0.000     30.40
 S(-2)         0.000e+00
@@ -599,10 +596,10 @@ Dolomite          0.00   -17.08    -17.08    1.600e+00   1.599e+00  -1.375e-03
 
                                        pH  =   7.047      Charge balance
                                        pe  =  13.576      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  25°C)  = 603
+      Specific Conductance (µS/cm,  25°C)  = 602
                           Density (g/cm³)  =   0.99746
                                Volume (L)  =   1.00305
-                        Viscosity (mPa s)  =   0.89401
+                        Viscosity (mPa s)  =   0.89550
                         Activity of water  =   1.000
                  Ionic strength (mol/kgw)  =   9.649e-03
                        Mass of water (kg)  =   9.999e-01
@@ -658,7 +655,6 @@ Na            1.227e-04
    Na+             1.219e-04   1.103e-04    -3.914    -3.957    -0.043     -1.38
    NaHCO3          5.094e-07   5.117e-07    -6.293    -6.291     0.002     31.73
    NaSO4-          2.405e-07   2.180e-07    -6.619    -6.662    -0.043    -15.24
-   NaOH            1.240e-21   1.243e-21   -20.907   -20.906     0.001     (0)  
 O(0)          5.111e-04
    O2              2.556e-04   2.561e-04    -3.593    -3.592     0.001     30.40
 S(-2)         0.000e+00
@@ -1002,7 +998,7 @@ X                1.000e+00 mol
       Specific Conductance (µS/cm,  25°C)  = 602
                           Density (g/cm³)  =   0.99746
                                Volume (L)  =   1.00305
-                        Viscosity (mPa s)  =   0.89401
+                        Viscosity (mPa s)  =   0.89550
                         Activity of water  =   1.000
                  Ionic strength (mol/kgw)  =   9.645e-03
                        Mass of water (kg)  =   9.999e-01
@@ -1063,7 +1059,6 @@ Na            1.227e-04
    Na+             1.220e-04   1.103e-04    -3.914    -3.957    -0.043     -1.38
    NaHCO3          5.093e-07   5.116e-07    -6.293    -6.291     0.002     31.73
    NaSO4-          2.404e-07   2.180e-07    -6.619    -6.662    -0.043    -15.24
-   NaOH            1.239e-21   1.242e-21   -20.907   -20.906     0.001     (0)  
 O(0)          5.111e-04
    O2              2.556e-04   2.561e-04    -3.593    -3.592     0.001     30.40
 S(-2)         0.000e+00
diff --git a/ex16.out b/ex16.out
index b6bac07b..996b5b97 100644
--- a/ex16.out
+++ b/ex16.out
@@ -82,7 +82,7 @@ Initial solution 1.
       Specific Conductance (µS/cm,  25°C)  = 38
                           Density (g/cm³)  =   0.99708
                                Volume (L)  =   1.00300
-                        Viscosity (mPa s)  =   0.89038
+                        Viscosity (mPa s)  =   0.89070
                         Activity of water  =   1.000
                  Ionic strength (mol/kgw)  =   4.855e-04
                        Mass of water (kg)  =   1.000e+00
@@ -141,7 +141,6 @@ Na            1.340e-04
    Na+             1.339e-04   1.306e-04    -3.873    -3.884    -0.011     -1.49
    NaHCO3          3.643e-08   3.643e-08    -7.439    -7.438     0.000     31.73
    NaSO4-          1.934e-08   1.887e-08    -7.713    -7.724    -0.011    -22.22
-   NaOH            2.095e-22   2.096e-22   -21.679   -21.679     0.000     (0)  
 O(0)          0.000e+00
    O2              0.000e+00   0.000e+00   -45.280   -45.280     0.000     30.40
 S(6)          1.000e-05
@@ -212,7 +211,7 @@ Initial solution 2.
       Specific Conductance (µS/cm,  25°C)  = 97
                           Density (g/cm³)  =   0.99712
                                Volume (L)  =   1.00301
-                        Viscosity (mPa s)  =   0.89080
+                        Viscosity (mPa s)  =   0.89116
                         Activity of water  =   1.000
                  Ionic strength (mol/kgw)  =   1.317e-03
                        Mass of water (kg)  =   1.000e+00
@@ -271,7 +270,6 @@ Na            2.590e-04
    Na+             2.588e-04   2.485e-04    -3.587    -3.605    -0.018     -1.47
    NaHCO3          1.855e-07   1.856e-07    -6.732    -6.731     0.000     31.73
    NaSO4-          8.529e-08   8.195e-08    -7.069    -7.086    -0.017    -20.40
-   NaOH            1.587e-21   1.587e-21   -20.800   -20.799     0.000     (0)  
 O(0)          0.000e+00
    O2              0.000e+00   0.000e+00   -42.880   -42.880     0.000     30.40
 S(6)          2.500e-05
diff --git a/ex17b.out b/ex17b.out
index 1d5ea13f..f0064627 100644
--- a/ex17b.out
+++ b/ex17b.out
@@ -2482,7 +2482,7 @@ Polyhalite       -0.26   -14.00    -13.74    0.000e+00           0   0.000e+00
 
                                        pH  =   7.377      Charge balance
                                        pe  =   4.000      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  25°C)  = 181678
+      Specific Conductance (µS/cm,  25°C)  = 181677
                           Density (g/cm³)  =   1.23961
                                Volume (L)  =   0.01574
                         Viscosity (mPa s)  =   2.84317
@@ -2641,7 +2641,7 @@ Polyhalite       -0.08   -13.82    -13.74    0.000e+00           0   0.000e+00
 
                                        pH  =   7.379      Charge balance
                                        pe  =   4.000      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  25°C)  = 176353
+      Specific Conductance (µS/cm,  25°C)  = 176352
                           Density (g/cm³)  =   1.24332
                                Volume (L)  =   0.01472
                         Viscosity (mPa s)  =   2.98015
diff --git a/ex18.out b/ex18.out
index dc9986e5..f1a3a1fd 100644
--- a/ex18.out
+++ b/ex18.out
@@ -121,7 +121,7 @@ Initial solution 1.	Recharge number 3
       Specific Conductance (µS/cm,  10°C)  = 278
                           Density (g/cm³)  =   0.99999
                                Volume (L)  =   1.00035
-                        Viscosity (mPa s)  =   1.31358
+                        Viscosity (mPa s)  =   1.31409
                         Activity of water  =   1.000
                  Ionic strength (mol/kgw)  =   6.588e-03
                        Mass of water (kg)  =   1.000e+00
@@ -193,7 +193,6 @@ Na            2.000e-05
    Na+             1.994e-05   1.835e-05    -4.700    -4.736    -0.036     -2.42
    NaHCO3          3.694e-08   3.705e-08    -7.433    -7.431     0.001     31.86
    NaSO4-          2.681e-08   2.471e-08    -7.572    -7.607    -0.035    -19.96
-   NaOH            1.896e-22   1.898e-22   -21.722   -21.722     0.001     (0)  
 O(0)          0.000e+00
    O2              0.000e+00   0.000e+00   -61.151   -61.151     0.001     28.94
 S(6)          1.600e-04
@@ -256,10 +255,10 @@ Initial solution 2.	Mysse
 
                                        pH  =   6.610    
                                        pe  =   0.000    
-      Specific Conductance (µS/cm,  63°C)  = 10507
+      Specific Conductance (µS/cm,  63°C)  = 10505
                           Density (g/cm³)  =   0.98520
                                Volume (L)  =   1.01942
-                        Viscosity (mPa s)  =   0.45606
+                        Viscosity (mPa s)  =   0.45631
                         Activity of water  =   0.999
                  Ionic strength (mol/kgw)  =   7.101e-02
                        Mass of water (kg)  =   1.000e+00
@@ -339,7 +338,6 @@ Na            3.189e-02
    Na+             2.911e-02   2.304e-02    -1.536    -1.638    -0.102      0.09
    NaSO4-          2.599e-03   2.073e-03    -2.585    -2.683    -0.098     -3.67
    NaHCO3          1.844e-04   1.905e-04    -3.734    -3.720     0.014     31.20
-   NaOH            1.044e-18   1.062e-18   -17.981   -17.974     0.007     (0)  
 O(0)          0.000e+00
    O2              0.000e+00   0.000e+00   -63.096   -63.088     0.007     32.51
 S(-2)         2.600e-04
diff --git a/ex21.out b/ex21.out
index 339f19af..e4d8058a 100644
--- a/ex21.out
+++ b/ex21.out
@@ -139,7 +139,6 @@ H(0)          1.416e-25
    H2              7.078e-26   7.079e-26   -25.150   -25.150     0.000     28.61
 Na            1.000e-03
    Na+             1.000e-03   9.652e-04    -3.000    -3.015    -0.015     -1.48
-   NaOH            9.767e-21   9.769e-21   -20.010   -20.010     0.000     (0)  
 O(0)          0.000e+00
    O2              0.000e+00   0.000e+00   -42.080   -42.080     0.000     30.40
 
@@ -502,7 +501,6 @@ Na            2.400e-01
    Na+             2.347e-01   1.701e-01    -0.629    -0.769    -0.140     -0.85
    NaSO4-          5.251e-03   3.746e-03    -2.280    -2.426    -0.147      2.97
    NaHCO3          3.292e-05   3.892e-05    -4.483    -4.410     0.073     31.75
-   NaOH            5.351e-18   5.818e-18   -17.272   -17.235     0.036     (0)  
 O(0)          2.438e-04
    O2              1.219e-04   1.325e-04    -3.914    -3.878     0.036     30.24
 S(6)          1.410e-02
diff --git a/ex22.out b/ex22.out
index baa2a407..c57ca3a5 100644
--- a/ex22.out
+++ b/ex22.out
@@ -245,10 +245,10 @@ H2O(g)            -1.45   3.586e-02  0.878   1.285e-03   1.587e-03   3.014e-04
 
                                        pH  =   3.368      Charge balance
                                        pe  =  14.672      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  25°C)  = 165
+      Specific Conductance (µS/cm,  25°C)  = 155
                           Density (g/cm³)  =   1.00156
                                Volume (L)  =   1.01670
-                        Viscosity (mPa s)  =   0.89006
+                        Viscosity (mPa s)  =   0.91920
                         Activity of water  =   0.993
                  Ionic strength (mol/kgw)  =   4.384e-04
                        Mass of water (kg)  =   1.000e+00
@@ -339,10 +339,10 @@ H2O(g)            -1.38   4.125e-02  0.766   1.587e-03   1.998e-03   4.108e-04
 
                                        pH  =   3.241      Charge balance
                                        pe  =  14.793      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  25°C)  = 218
+      Specific Conductance (µS/cm,  25°C)  = 193
                           Density (g/cm³)  =   1.00523
                                Volume (L)  =   1.02762
-                        Viscosity (mPa s)  =   0.88995
+                        Viscosity (mPa s)  =   0.94202
                         Activity of water  =   0.987
                  Ionic strength (mol/kgw)  =   5.901e-04
                        Mass of water (kg)  =   1.000e+00
@@ -433,10 +433,10 @@ H2O(g)            -1.32   4.764e-02  0.666   1.998e-03   2.555e-03   5.569e-04
 
                                        pH  =   3.178      Charge balance
                                        pe  =  14.865      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  25°C)  = 248
+      Specific Conductance (µS/cm,  25°C)  = 212
                           Density (g/cm³)  =   1.00802
                                Volume (L)  =   1.03574
-                        Viscosity (mPa s)  =   0.88983
+                        Viscosity (mPa s)  =   0.95902
                         Activity of water  =   0.983
                  Ionic strength (mol/kgw)  =   6.833e-04
                        Mass of water (kg)  =   9.999e-01
@@ -527,10 +527,10 @@ H2O(g)            -1.26   5.498e-02  0.580   2.555e-03   3.300e-03   7.455e-04
 
                                        pH  =   3.142      Charge balance
                                        pe  =  14.877      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  25°C)  = 267
+      Specific Conductance (µS/cm,  25°C)  = 222
                           Density (g/cm³)  =   1.01002
                                Volume (L)  =   1.04130
-                        Viscosity (mPa s)  =   0.88973
+                        Viscosity (mPa s)  =   0.97075
                         Activity of water  =   0.980
                  Ionic strength (mol/kgw)  =   7.422e-04
                        Mass of water (kg)  =   9.999e-01
@@ -621,10 +621,10 @@ H2O(g)            -1.20   6.307e-02  0.507   3.300e-03   4.278e-03   9.775e-04
 
                                        pH  =   3.122      Charge balance
                                        pe  =  14.890      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  25°C)  = 278
+      Specific Conductance (µS/cm,  25°C)  = 228
                           Density (g/cm³)  =   1.01134
                                Volume (L)  =   1.04476
-                        Viscosity (mPa s)  =   0.88965
+                        Viscosity (mPa s)  =   0.97819
                         Activity of water  =   0.979
                  Ionic strength (mol/kgw)  =   7.783e-04
                        Mass of water (kg)  =   9.999e-01
@@ -715,10 +715,10 @@ H2O(g)            -1.15   7.157e-02  0.448   4.278e-03   5.528e-03   1.251e-03
 
                                        pH  =   3.111      Charge balance
                                        pe  =  14.943      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  25°C)  = 284
+      Specific Conductance (µS/cm,  25°C)  = 231
                           Density (g/cm³)  =   1.01215
                                Volume (L)  =   1.04668
-                        Viscosity (mPa s)  =   0.88959
+                        Viscosity (mPa s)  =   0.98243
                         Activity of water  =   0.978
                  Ionic strength (mol/kgw)  =   7.989e-04
                        Mass of water (kg)  =   9.999e-01
@@ -809,10 +809,10 @@ H2O(g)            -1.10   8.014e-02  0.401   5.528e-03   7.089e-03   1.561e-03
 
                                        pH  =   3.105      Charge balance
                                        pe  =  14.977      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  25°C)  = 287
+      Specific Conductance (µS/cm,  25°C)  = 233
                           Density (g/cm³)  =   1.01257
                                Volume (L)  =   1.04759
-                        Viscosity (mPa s)  =   0.88955
+                        Viscosity (mPa s)  =   0.98452
                         Activity of water  =   0.977
                  Ionic strength (mol/kgw)  =   8.092e-04
                        Mass of water (kg)  =   9.999e-01
@@ -903,10 +903,10 @@ H2O(g)            -1.05   8.845e-02  0.364   7.089e-03   8.995e-03   1.905e-03
 
                                        pH  =   3.103      Charge balance
                                        pe  =  14.980      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  25°C)  = 289
+      Specific Conductance (µS/cm,  25°C)  = 233
                           Density (g/cm³)  =   1.01273
                                Volume (L)  =   1.04788
-                        Viscosity (mPa s)  =   0.88954
+                        Viscosity (mPa s)  =   0.98529
                         Activity of water  =   0.977
                  Ionic strength (mol/kgw)  =   8.131e-04
                        Mass of water (kg)  =   9.998e-01
@@ -997,10 +997,10 @@ H2O(g)            -1.02   9.646e-02  0.334   8.995e-03   1.127e-02   2.272e-03
 
                                        pH  =   3.103      Charge balance
                                        pe  =  14.928      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  25°C)  = 289
+      Specific Conductance (µS/cm,  25°C)  = 233
                           Density (g/cm³)  =   1.01275
                                Volume (L)  =   1.04787
-                        Viscosity (mPa s)  =   0.88954
+                        Viscosity (mPa s)  =   0.98535
                         Activity of water  =   0.977
                  Ionic strength (mol/kgw)  =   8.134e-04
                        Mass of water (kg)  =   9.998e-01
@@ -1091,10 +1091,10 @@ H2O(g)            -0.98   1.051e-01  0.306   1.127e-02   1.389e-02   2.628e-03
 
                                        pH  =   3.103      Charge balance
                                        pe  =  14.901      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  25°C)  = 289
+      Specific Conductance (µS/cm,  25°C)  = 233
                           Density (g/cm³)  =   1.01275
                                Volume (L)  =   1.04780
-                        Viscosity (mPa s)  =   0.88954
+                        Viscosity (mPa s)  =   0.98532
                         Activity of water  =   0.977
                  Ionic strength (mol/kgw)  =   8.133e-04
                        Mass of water (kg)  =   9.997e-01
@@ -1185,10 +1185,10 @@ H2O(g)            -0.94   1.145e-01  0.281   1.389e-02   1.691e-02   3.018e-03
 
                                        pH  =   3.103      Charge balance
                                        pe  =  14.638      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  25°C)  = 289
+      Specific Conductance (µS/cm,  25°C)  = 233
                           Density (g/cm³)  =   1.01273
                                Volume (L)  =   1.04770
-                        Viscosity (mPa s)  =   0.88954
+                        Viscosity (mPa s)  =   0.98522
                         Activity of water  =   0.977
                  Ionic strength (mol/kgw)  =   8.129e-04
                        Mass of water (kg)  =   9.997e-01
@@ -1279,10 +1279,10 @@ H2O(g)            -0.90   1.248e-01  0.258   1.691e-02   2.036e-02   3.449e-03
 
                                        pH  =   3.104      Charge balance
                                        pe  =   2.312      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  25°C)  = 288
+      Specific Conductance (µS/cm,  25°C)  = 233
                           Density (g/cm³)  =   1.01271
                                Volume (L)  =   1.04756
-                        Viscosity (mPa s)  =   0.88954
+                        Viscosity (mPa s)  =   0.98509
                         Activity of water  =   0.977
                  Ionic strength (mol/kgw)  =   8.123e-04
                        Mass of water (kg)  =   9.996e-01
@@ -1373,10 +1373,10 @@ H2O(g)            -0.87   1.359e-01  0.237   2.036e-02   2.428e-02   3.919e-03
 
                                        pH  =   3.104      Charge balance
                                        pe  =  14.806      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  25°C)  = 288
+      Specific Conductance (µS/cm,  25°C)  = 233
                           Density (g/cm³)  =   1.01269
                                Volume (L)  =   1.04741
-                        Viscosity (mPa s)  =   0.88954
+                        Viscosity (mPa s)  =   0.98492
                         Activity of water  =   0.977
                  Ionic strength (mol/kgw)  =   8.116e-04
                        Mass of water (kg)  =   9.995e-01
@@ -1467,10 +1467,10 @@ H2O(g)            -0.83   1.479e-01  0.218   2.428e-02   2.871e-02   4.427e-03
 
                                        pH  =   3.104      Charge balance
                                        pe  =  14.718      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  25°C)  = 288
+      Specific Conductance (µS/cm,  25°C)  = 233
                           Density (g/cm³)  =   1.01267
                                Volume (L)  =   1.04724
-                        Viscosity (mPa s)  =   0.88954
+                        Viscosity (mPa s)  =   0.98477
                         Activity of water  =   0.977
                  Ionic strength (mol/kgw)  =   8.110e-04
                        Mass of water (kg)  =   9.995e-01
@@ -1561,10 +1561,10 @@ H2O(g)            -0.79   1.606e-01  0.200   2.871e-02   3.368e-02   4.970e-03
 
                                        pH  =   3.105      Charge balance
                                        pe  =  14.909      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  25°C)  = 288
+      Specific Conductance (µS/cm,  25°C)  = 233
                           Density (g/cm³)  =   1.01265
                                Volume (L)  =   1.04709
-                        Viscosity (mPa s)  =   0.88954
+                        Viscosity (mPa s)  =   0.98465
                         Activity of water  =   0.977
                  Ionic strength (mol/kgw)  =   8.105e-04
                        Mass of water (kg)  =   9.994e-01
@@ -1655,10 +1655,10 @@ H2O(g)            -0.76   1.742e-01  0.185   3.368e-02   3.922e-02   5.546e-03
 
                                        pH  =   3.105      Charge balance
                                        pe  =  14.952      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  25°C)  = 288
+      Specific Conductance (µS/cm,  25°C)  = 233
                           Density (g/cm³)  =   1.01265
                                Volume (L)  =   1.04696
-                        Viscosity (mPa s)  =   0.88954
+                        Viscosity (mPa s)  =   0.98459
                         Activity of water  =   0.977
                  Ionic strength (mol/kgw)  =   8.102e-04
                        Mass of water (kg)  =   9.993e-01
@@ -1749,10 +1749,10 @@ H2O(g)            -0.69   2.026e-01  0.159   3.922e-02   4.502e-02   5.801e-03
 
                                        pH  =   3.102      Charge balance
                                        pe  =  14.961      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  25°C)  = 290
+      Specific Conductance (µS/cm,  25°C)  = 234
                           Density (g/cm³)  =   1.01297
                                Volume (L)  =   1.04694
-                        Viscosity (mPa s)  =   0.88947
+                        Viscosity (mPa s)  =   0.98520
                         Activity of water  =   0.977
                  Ionic strength (mol/kgw)  =   8.154e-04
                        Mass of water (kg)  =   9.992e-01
@@ -1843,10 +1843,10 @@ H2O(g)            -0.61   2.464e-01  0.132   4.502e-02   5.114e-02   6.118e-03
 
                                        pH  =   3.097      Charge balance
                                        pe  =  14.914      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  25°C)  = 293
+      Specific Conductance (µS/cm,  25°C)  = 236
                           Density (g/cm³)  =   1.01354
                                Volume (L)  =   1.04694
-                        Viscosity (mPa s)  =   0.88936
+                        Viscosity (mPa s)  =   0.98618
                         Activity of water  =   0.977
                  Ionic strength (mol/kgw)  =   8.244e-04
                        Mass of water (kg)  =   9.991e-01
@@ -1937,10 +1937,10 @@ H2O(g)            -0.51   3.084e-01  0.107   5.114e-02   5.758e-02   6.433e-03
 
                                        pH  =   3.091      Charge balance
                                        pe  =  14.977      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  25°C)  = 297
+      Specific Conductance (µS/cm,  25°C)  = 239
                           Density (g/cm³)  =   1.01434
                                Volume (L)  =   1.04689
-                        Viscosity (mPa s)  =   0.88921
+                        Viscosity (mPa s)  =   0.98743
                         Activity of water  =   0.976
                  Ionic strength (mol/kgw)  =   8.368e-04
                        Mass of water (kg)  =   9.989e-01
@@ -2031,10 +2031,10 @@ H2O(g)            -0.40   3.942e-01  0.085   5.758e-02   6.425e-02   6.677e-03
 
                                        pH  =   3.083      Charge balance
                                        pe  =  14.941      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  25°C)  = 303
+      Specific Conductance (µS/cm,  25°C)  = 243
                           Density (g/cm³)  =   1.01543
                                Volume (L)  =   1.04675
-                        Viscosity (mPa s)  =   0.88900
+                        Viscosity (mPa s)  =   0.98895
                         Activity of water  =   0.976
                  Ionic strength (mol/kgw)  =   8.532e-04
                        Mass of water (kg)  =   9.988e-01
@@ -2125,10 +2125,10 @@ H2O(g)            -0.29   5.106e-01  0.066   6.425e-02   7.108e-02   6.829e-03
 
                                        pH  =   3.072      Charge balance
                                        pe  =  14.978      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  25°C)  = 311
+      Specific Conductance (µS/cm,  25°C)  = 248
                           Density (g/cm³)  =   1.01684
                                Volume (L)  =   1.04648
-                        Viscosity (mPa s)  =   0.88875
+                        Viscosity (mPa s)  =   0.99076
                         Activity of water  =   0.975
                  Ionic strength (mol/kgw)  =   8.742e-04
                        Mass of water (kg)  =   9.987e-01
@@ -2226,10 +2226,10 @@ H2O(g)            -0.18   6.655e-01  0.052   7.108e-02   7.795e-02   6.869e-03
 
                                        pH  =   3.059      Charge balance
                                        pe  =  15.552      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  25°C)  = 320
+      Specific Conductance (µS/cm,  25°C)  = 254
                           Density (g/cm³)  =   1.01866
                                Volume (L)  =   1.04600
-                        Viscosity (mPa s)  =   0.88844
+                        Viscosity (mPa s)  =   0.99284
                         Activity of water  =   0.975
                  Ionic strength (mol/kgw)  =   9.010e-04
                        Mass of water (kg)  =   9.986e-01
@@ -2327,10 +2327,10 @@ H2O(g)            -0.06   8.678e-01  0.041   7.795e-02   8.472e-02   6.772e-03
 
                                        pH  =   3.044      Charge balance
                                        pe  =  16.115      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  25°C)  = 333
+      Specific Conductance (µS/cm,  25°C)  = 263
                           Density (g/cm³)  =   1.02093
                                Volume (L)  =   1.04525
-                        Viscosity (mPa s)  =   0.88812
+                        Viscosity (mPa s)  =   0.99523
                         Activity of water  =   0.974
                  Ionic strength (mol/kgw)  =   9.345e-04
                        Mass of water (kg)  =   9.985e-01
@@ -2428,10 +2428,10 @@ H2O(g)             0.05   1.127e+00  0.033   8.472e-02   9.124e-02   6.514e-03
 
                                        pH  =   3.025      Charge balance
                                        pe  =  16.133      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  25°C)  = 349
+      Specific Conductance (µS/cm,  25°C)  = 273
                           Density (g/cm³)  =   1.02376
                                Volume (L)  =   1.04415
-                        Viscosity (mPa s)  =   0.88780
+                        Viscosity (mPa s)  =   0.99796
                         Activity of water  =   0.973
                  Ionic strength (mol/kgw)  =   9.763e-04
                        Mass of water (kg)  =   9.983e-01
@@ -2529,10 +2529,10 @@ H2O(g)             0.16   1.455e+00  0.027   9.124e-02   9.730e-02   6.064e-03
 
                                        pH  =   3.003      Charge balance
                                        pe  =  16.153      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  25°C)  = 368
+      Specific Conductance (µS/cm,  25°C)  = 287
                           Density (g/cm³)  =   1.02723
                                Volume (L)  =   1.04258
-                        Viscosity (mPa s)  =   0.88755
+                        Viscosity (mPa s)  =   1.00108
                         Activity of water  =   0.973
                  Ionic strength (mol/kgw)  =   1.028e-03
                        Mass of water (kg)  =   9.982e-01
@@ -2630,10 +2630,10 @@ H2O(g)             0.27   1.863e+00  0.023   9.730e-02   1.027e-01   5.386e-03
 
                                        pH  =   2.976      Charge balance
                                        pe  =  16.178      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  25°C)  = 393
+      Specific Conductance (µS/cm,  25°C)  = 304
                           Density (g/cm³)  =   1.03147
                                Volume (L)  =   1.04041
-                        Viscosity (mPa s)  =   0.88750
+                        Viscosity (mPa s)  =   1.00471
                         Activity of water  =   0.972
                  Ionic strength (mol/kgw)  =   1.094e-03
                        Mass of water (kg)  =   9.981e-01
@@ -2731,10 +2731,10 @@ H2O(g)             0.37   2.361e+00  0.019   1.027e-01   1.071e-01   4.442e-03
 
                                        pH  =   2.945      Charge balance
                                        pe  =  16.206      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  25°C)  = 425
+      Specific Conductance (µS/cm,  25°C)  = 326
                           Density (g/cm³)  =   1.03663
                                Volume (L)  =   1.03747
-                        Viscosity (mPa s)  =   0.88783
+                        Viscosity (mPa s)  =   1.00901
                         Activity of water  =   0.971
                  Ionic strength (mol/kgw)  =   1.176e-03
                        Mass of water (kg)  =   9.980e-01
@@ -2933,10 +2933,10 @@ H2O(g)            -0.85   1.400e-01  0.872   4.591e-03   5.717e-03   1.126e-03
 
                                        pH  =   3.402      Charge balance
                                        pe  =  12.495      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  50°C)  = 205
+      Specific Conductance (µS/cm,  50°C)  = 200
                           Density (g/cm³)  =   0.99137
                                Volume (L)  =   1.02222
-                        Viscosity (mPa s)  =   0.54698
+                        Viscosity (mPa s)  =   0.55428
                         Activity of water  =   0.995
                  Ionic strength (mol/kgw)  =   4.059e-04
                        Mass of water (kg)  =   9.999e-01
@@ -3028,10 +3028,10 @@ H2O(g)            -0.79   1.615e-01  0.761   5.717e-03   7.178e-03   1.461e-03
 
                                        pH  =   3.277      Charge balance
                                        pe  =   2.454      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  50°C)  = 270
+      Specific Conductance (µS/cm,  50°C)  = 258
                           Density (g/cm³)  =   0.99409
                                Volume (L)  =   1.03007
-                        Viscosity (mPa s)  =   0.54734
+                        Viscosity (mPa s)  =   0.56004
                         Activity of water  =   0.991
                  Ionic strength (mol/kgw)  =   5.432e-04
                        Mass of water (kg)  =   9.999e-01
@@ -3123,10 +3123,10 @@ H2O(g)            -0.73   1.861e-01  0.665   7.178e-03   9.044e-03   1.866e-03
 
                                        pH  =   3.215      Charge balance
                                        pe  =   2.643      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  50°C)  = 308
+      Specific Conductance (µS/cm,  50°C)  = 290
                           Density (g/cm³)  =   0.99620
                                Volume (L)  =   1.03584
-                        Viscosity (mPa s)  =   0.54765
+                        Viscosity (mPa s)  =   0.56435
                         Activity of water  =   0.988
                  Ionic strength (mol/kgw)  =   6.276e-04
                        Mass of water (kg)  =   9.998e-01
@@ -3218,10 +3218,10 @@ H2O(g)            -0.67   2.136e-01  0.583   9.044e-03   1.139e-02   2.342e-03
 
                                        pH  =   3.178      Charge balance
                                        pe  =  12.681      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  50°C)  = 333
+      Specific Conductance (µS/cm,  50°C)  = 310
                           Density (g/cm³)  =   0.99780
                                Volume (L)  =   1.03988
-                        Viscosity (mPa s)  =   0.54791
+                        Viscosity (mPa s)  =   0.56749
                         Activity of water  =   0.986
                  Ionic strength (mol/kgw)  =   6.831e-04
                        Mass of water (kg)  =   9.998e-01
@@ -3313,10 +3313,10 @@ H2O(g)            -0.61   2.437e-01  0.514   1.139e-02   1.427e-02   2.881e-03
 
                                        pH  =   3.156      Charge balance
                                        pe  =  12.723      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  50°C)  = 349
+      Specific Conductance (µS/cm,  50°C)  = 322
                           Density (g/cm³)  =   0.99898
                                Volume (L)  =   1.04261
-                        Viscosity (mPa s)  =   0.54813
+                        Viscosity (mPa s)  =   0.56970
                         Activity of water  =   0.984
                  Ionic strength (mol/kgw)  =   7.202e-04
                        Mass of water (kg)  =   9.997e-01
@@ -3408,10 +3408,10 @@ H2O(g)            -0.56   2.762e-01  0.456   1.427e-02   1.774e-02   3.477e-03
 
                                        pH  =   3.141      Charge balance
                                        pe  =  12.654      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  50°C)  = 359
+      Specific Conductance (µS/cm,  50°C)  = 331
                           Density (g/cm³)  =   0.99985
                                Volume (L)  =   1.04438
-                        Viscosity (mPa s)  =   0.54831
+                        Viscosity (mPa s)  =   0.57125
                         Activity of water  =   0.983
                  Ionic strength (mol/kgw)  =   7.453e-04
                        Mass of water (kg)  =   9.997e-01
@@ -3503,10 +3503,10 @@ H2O(g)            -0.51   3.107e-01  0.407   1.774e-02   2.186e-02   4.119e-03
 
                                        pH  =   3.131      Charge balance
                                        pe  =   2.402      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  50°C)  = 367
+      Specific Conductance (µS/cm,  50°C)  = 336
                           Density (g/cm³)  =   1.00049
                                Volume (L)  =   1.04551
-                        Viscosity (mPa s)  =   0.54846
+                        Viscosity (mPa s)  =   0.57233
                         Activity of water  =   0.983
                  Ionic strength (mol/kgw)  =   7.626e-04
                        Mass of water (kg)  =   9.996e-01
@@ -3598,10 +3598,10 @@ H2O(g)            -0.46   3.475e-01  0.365   2.186e-02   2.666e-02   4.799e-03
 
                                        pH  =   3.125      Charge balance
                                        pe  =  12.650      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  50°C)  = 372
+      Specific Conductance (µS/cm,  50°C)  = 340
                           Density (g/cm³)  =   1.00098
                                Volume (L)  =   1.04621
-                        Viscosity (mPa s)  =   0.54858
+                        Viscosity (mPa s)  =   0.57310
                         Activity of water  =   0.982
                  Ionic strength (mol/kgw)  =   7.747e-04
                        Mass of water (kg)  =   9.995e-01
@@ -3693,10 +3693,10 @@ H2O(g)            -0.41   3.869e-01  0.329   2.666e-02   3.217e-02   5.510e-03
 
                                        pH  =   3.120      Charge balance
                                        pe  =  12.901      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  50°C)  = 376
+      Specific Conductance (µS/cm,  50°C)  = 343
                           Density (g/cm³)  =   1.00135
                                Volume (L)  =   1.04665
-                        Viscosity (mPa s)  =   0.54868
+                        Viscosity (mPa s)  =   0.57367
                         Activity of water  =   0.982
                  Ionic strength (mol/kgw)  =   7.838e-04
                        Mass of water (kg)  =   9.994e-01
@@ -3788,10 +3788,10 @@ H2O(g)            -0.37   4.298e-01  0.297   3.217e-02   3.841e-02   6.243e-03
 
                                        pH  =   3.116      Charge balance
                                        pe  =  12.991      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  50°C)  = 379
+      Specific Conductance (µS/cm,  50°C)  = 346
                           Density (g/cm³)  =   1.00168
                                Volume (L)  =   1.04693
-                        Viscosity (mPa s)  =   0.54877
+                        Viscosity (mPa s)  =   0.57414
                         Activity of water  =   0.982
                  Ionic strength (mol/kgw)  =   7.911e-04
                        Mass of water (kg)  =   9.993e-01
@@ -3883,10 +3883,10 @@ H2O(g)            -0.32   4.775e-01  0.268   3.841e-02   4.540e-02   6.987e-03
 
                                        pH  =   3.112      Charge balance
                                        pe  =  12.971      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  50°C)  = 382
+      Specific Conductance (µS/cm,  50°C)  = 348
                           Density (g/cm³)  =   1.00199
                                Volume (L)  =   1.04712
-                        Viscosity (mPa s)  =   0.54887
+                        Viscosity (mPa s)  =   0.57455
                         Activity of water  =   0.981
                  Ionic strength (mol/kgw)  =   7.977e-04
                        Mass of water (kg)  =   9.992e-01
@@ -3978,10 +3978,10 @@ H2O(g)            -0.27   5.320e-01  0.241   4.540e-02   5.313e-02   7.732e-03
 
                                        pH  =   3.109      Charge balance
                                        pe  =  12.832      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  50°C)  = 385
+      Specific Conductance (µS/cm,  50°C)  = 350
                           Density (g/cm³)  =   1.00231
                                Volume (L)  =   1.04725
-                        Viscosity (mPa s)  =   0.54897
+                        Viscosity (mPa s)  =   0.57497
                         Activity of water  =   0.981
                  Ionic strength (mol/kgw)  =   8.043e-04
                        Mass of water (kg)  =   9.990e-01
@@ -4073,10 +4073,10 @@ H2O(g)            -0.22   5.960e-01  0.216   5.313e-02   6.160e-02   8.464e-03
 
                                        pH  =   3.105      Charge balance
                                        pe  =  12.852      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  50°C)  = 388
+      Specific Conductance (µS/cm,  50°C)  = 353
                           Density (g/cm³)  =   1.00268
                                Volume (L)  =   1.04734
-                        Viscosity (mPa s)  =   0.54910
+                        Viscosity (mPa s)  =   0.57542
                         Activity of water  =   0.981
                  Ionic strength (mol/kgw)  =   8.115e-04
                        Mass of water (kg)  =   9.989e-01
@@ -4168,10 +4168,10 @@ H2O(g)            -0.17   6.730e-01  0.192   6.160e-02   7.077e-02   9.169e-03
 
                                        pH  =   3.100      Charge balance
                                        pe  =  12.941      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  50°C)  = 391
+      Specific Conductance (µS/cm,  50°C)  = 356
                           Density (g/cm³)  =   1.00313
                                Volume (L)  =   1.04741
-                        Viscosity (mPa s)  =   0.54926
+                        Viscosity (mPa s)  =   0.57594
                         Activity of water  =   0.981
                  Ionic strength (mol/kgw)  =   8.198e-04
                        Mass of water (kg)  =   9.987e-01
@@ -4263,10 +4263,10 @@ H2O(g)            -0.12   7.673e-01  0.170   7.077e-02   8.060e-02   9.828e-03
 
                                        pH  =   3.095      Charge balance
                                        pe  =  13.004      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  50°C)  = 396
+      Specific Conductance (µS/cm,  50°C)  = 359
                           Density (g/cm³)  =   1.00368
                                Volume (L)  =   1.04745
-                        Viscosity (mPa s)  =   0.54946
+                        Viscosity (mPa s)  =   0.57656
                         Activity of water  =   0.980
                  Ionic strength (mol/kgw)  =   8.298e-04
                        Mass of water (kg)  =   9.985e-01
@@ -4358,10 +4358,10 @@ H2O(g)            -0.05   8.845e-01  0.148   8.060e-02   9.102e-02   1.042e-02
 
                                        pH  =   3.089      Charge balance
                                        pe  =  13.053      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  50°C)  = 401
+      Specific Conductance (µS/cm,  50°C)  = 363
                           Density (g/cm³)  =   1.00438
                                Volume (L)  =   1.04745
-                        Viscosity (mPa s)  =   0.54972
+                        Viscosity (mPa s)  =   0.57730
                         Activity of water  =   0.980
                  Ionic strength (mol/kgw)  =   8.417e-04
                        Mass of water (kg)  =   9.983e-01
@@ -4453,10 +4453,10 @@ H2O(g)             0.01   1.031e+00  0.129   9.102e-02   1.020e-01   1.094e-02
 
                                        pH  =   3.082      Charge balance
                                        pe  =  12.930      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  50°C)  = 408
+      Specific Conductance (µS/cm,  50°C)  = 368
                           Density (g/cm³)  =   1.00524
                                Volume (L)  =   1.04738
-                        Viscosity (mPa s)  =   0.55006
+                        Viscosity (mPa s)  =   0.57818
                         Activity of water  =   0.980
                  Ionic strength (mol/kgw)  =   8.561e-04
                        Mass of water (kg)  =   9.981e-01
@@ -4548,10 +4548,10 @@ H2O(g)             0.08   1.215e+00  0.111   1.020e-01   1.133e-01   1.134e-02
 
                                        pH  =   3.073      Charge balance
                                        pe  =  12.959      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  50°C)  = 416
+      Specific Conductance (µS/cm,  50°C)  = 375
                           Density (g/cm³)  =   1.00631
                                Volume (L)  =   1.04724
-                        Viscosity (mPa s)  =   0.55049
+                        Viscosity (mPa s)  =   0.57924
                         Activity of water  =   0.979
                  Ionic strength (mol/kgw)  =   8.735e-04
                        Mass of water (kg)  =   9.979e-01
@@ -4643,10 +4643,10 @@ H2O(g)             0.16   1.445e+00  0.095   1.133e-01   1.249e-01   1.161e-02
 
                                        pH  =   3.063      Charge balance
                                        pe  =  13.006      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  50°C)  = 425
+      Specific Conductance (µS/cm,  50°C)  = 382
                           Density (g/cm³)  =   1.00763
                                Volume (L)  =   1.04697
-                        Viscosity (mPa s)  =   0.55104
+                        Viscosity (mPa s)  =   0.58051
                         Activity of water  =   0.979
                  Ionic strength (mol/kgw)  =   8.944e-04
                        Mass of water (kg)  =   9.977e-01
@@ -4738,10 +4738,10 @@ H2O(g)             0.24   1.731e+00  0.081   1.249e-01   1.366e-01   1.171e-02
 
                                        pH  =   3.051      Charge balance
                                        pe  =  13.077      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  50°C)  = 437
+      Specific Conductance (µS/cm,  50°C)  = 392
                           Density (g/cm³)  =   1.00924
                                Volume (L)  =   1.04656
-                        Viscosity (mPa s)  =   0.55174
+                        Viscosity (mPa s)  =   0.58202
                         Activity of water  =   0.978
                  Ionic strength (mol/kgw)  =   9.196e-04
                        Mass of water (kg)  =   9.975e-01
@@ -4833,10 +4833,10 @@ H2O(g)             0.32   2.086e+00  0.069   1.366e-01   1.482e-01   1.162e-02
 
                                        pH  =   3.037      Charge balance
                                        pe  =  13.058      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  50°C)  = 451
+      Specific Conductance (µS/cm,  50°C)  = 403
                           Density (g/cm³)  =   1.01120
                                Volume (L)  =   1.04594
-                        Viscosity (mPa s)  =   0.55262
+                        Viscosity (mPa s)  =   0.58381
                         Activity of water  =   0.978
                  Ionic strength (mol/kgw)  =   9.498e-04
                        Mass of water (kg)  =   9.973e-01
@@ -4935,10 +4935,10 @@ H2O(g)             0.40   2.523e+00  0.059   1.482e-01   1.595e-01   1.130e-02
 
                                        pH  =   3.021      Charge balance
                                        pe  =  14.519      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  50°C)  = 467
+      Specific Conductance (µS/cm,  50°C)  = 417
                           Density (g/cm³)  =   1.01357
                                Volume (L)  =   1.04507
-                        Viscosity (mPa s)  =   0.55373
+                        Viscosity (mPa s)  =   0.58594
                         Activity of water  =   0.977
                  Ionic strength (mol/kgw)  =   9.860e-04
                        Mass of water (kg)  =   9.971e-01
@@ -5037,10 +5037,10 @@ H2O(g)             0.48   3.055e+00  0.050   1.595e-01   1.702e-01   1.071e-02
 
                                        pH  =   3.003      Charge balance
                                        pe  =  14.536      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  50°C)  = 488
+      Specific Conductance (µS/cm,  50°C)  = 433
                           Density (g/cm³)  =   1.01643
                                Volume (L)  =   1.04387
-                        Viscosity (mPa s)  =   0.55513
+                        Viscosity (mPa s)  =   0.58847
                         Activity of water  =   0.976
                  Ionic strength (mol/kgw)  =   1.030e-03
                        Mass of water (kg)  =   9.969e-01
@@ -5139,10 +5139,10 @@ H2O(g)             0.57   3.696e+00  0.044   1.702e-01   1.801e-01   9.820e-03
 
                                        pH  =   2.981      Charge balance
                                        pe  =  14.556      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  50°C)  = 512
+      Specific Conductance (µS/cm,  50°C)  = 453
                           Density (g/cm³)  =   1.01986
                                Volume (L)  =   1.04226
-                        Viscosity (mPa s)  =   0.55689
+                        Viscosity (mPa s)  =   0.59149
                         Activity of water  =   0.976
                  Ionic strength (mol/kgw)  =   1.082e-03
                        Mass of water (kg)  =   9.967e-01
@@ -5241,10 +5241,10 @@ H2O(g)             0.65   4.463e+00  0.039   1.801e-01   1.886e-01   8.575e-03
 
                                        pH  =   2.957      Charge balance
                                        pe  =  14.579      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  50°C)  = 542
+      Specific Conductance (µS/cm,  50°C)  = 478
                           Density (g/cm³)  =   1.02395
                                Volume (L)  =   1.04014
-                        Viscosity (mPa s)  =   0.55913
+                        Viscosity (mPa s)  =   0.59512
                         Activity of water  =   0.975
                  Ionic strength (mol/kgw)  =   1.146e-03
                        Mass of water (kg)  =   9.966e-01
@@ -5343,10 +5343,10 @@ H2O(g)             0.73   5.366e+00  0.035   1.886e-01   1.956e-01   6.925e-03
 
                                        pH  =   2.929      Charge balance
                                        pe  =  14.605      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  50°C)  = 579
+      Specific Conductance (µS/cm,  50°C)  = 508
                           Density (g/cm³)  =   1.02885
                                Volume (L)  =   1.03737
-                        Viscosity (mPa s)  =   0.56199
+                        Viscosity (mPa s)  =   0.59951
                         Activity of water  =   0.974
                  Ionic strength (mol/kgw)  =   1.223e-03
                        Mass of water (kg)  =   9.965e-01
@@ -5445,10 +5445,10 @@ H2O(g)             0.81   6.418e+00  0.032   1.956e-01   2.004e-01   4.813e-03
 
                                        pH  =   2.897      Charge balance
                                        pe  =  14.634      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  50°C)  = 623
+      Specific Conductance (µS/cm,  50°C)  = 544
                           Density (g/cm³)  =   1.03468
                                Volume (L)  =   1.03381
-                        Viscosity (mPa s)  =   0.56567
+                        Viscosity (mPa s)  =   0.60489
                         Activity of water  =   0.973
                  Ionic strength (mol/kgw)  =   1.318e-03
                        Mass of water (kg)  =   9.964e-01
@@ -5647,10 +5647,10 @@ H2O(g)            -0.36   4.356e-01  0.874   1.332e-02   1.642e-02   3.100e-03
 
                                        pH  =   3.465      Charge balance
                                        pe  =  10.797      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  75°C)  = 215
+      Specific Conductance (µS/cm,  75°C)  = 212
                           Density (g/cm³)  =   0.97762
                                Volume (L)  =   1.03384
-                        Viscosity (mPa s)  =   0.37804
+                        Viscosity (mPa s)  =   0.38077
                         Activity of water  =   0.996
                  Ionic strength (mol/kgw)  =   3.505e-04
                        Mass of water (kg)  =   9.997e-01
@@ -5742,10 +5742,10 @@ H2O(g)            -0.30   4.993e-01  0.769   1.642e-02   2.026e-02   3.838e-03
 
                                        pH  =   3.339      Charge balance
                                        pe  =   2.019      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  75°C)  = 285
+      Specific Conductance (µS/cm,  75°C)  = 278
                           Density (g/cm³)  =   0.97995
                                Volume (L)  =   1.04028
-                        Viscosity (mPa s)  =   0.37856
+                        Viscosity (mPa s)  =   0.38321
                         Activity of water  =   0.993
                  Ionic strength (mol/kgw)  =   4.703e-04
                        Mass of water (kg)  =   9.996e-01
@@ -5837,10 +5837,10 @@ H2O(g)            -0.24   5.707e-01  0.679   2.026e-02   2.494e-02   4.679e-03
 
                                        pH  =   3.275      Charge balance
                                        pe  =   1.995      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  75°C)  = 327
+      Specific Conductance (µS/cm,  75°C)  = 317
                           Density (g/cm³)  =   0.98185
                                Volume (L)  =   1.04514
-                        Viscosity (mPa s)  =   0.37903
+                        Viscosity (mPa s)  =   0.38513
                         Activity of water  =   0.990
                  Ionic strength (mol/kgw)  =   5.462e-04
                        Mass of water (kg)  =   9.995e-01
@@ -5932,10 +5932,10 @@ H2O(g)            -0.19   6.497e-01  0.601   2.494e-02   3.056e-02   5.615e-03
 
                                        pH  =   3.236      Charge balance
                                        pe  =   2.005      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  75°C)  = 356
+      Specific Conductance (µS/cm,  75°C)  = 343
                           Density (g/cm³)  =   0.98339
                                Volume (L)  =   1.04871
-                        Viscosity (mPa s)  =   0.37944
+                        Viscosity (mPa s)  =   0.38664
                         Activity of water  =   0.988
                  Ionic strength (mol/kgw)  =   5.986e-04
                        Mass of water (kg)  =   9.994e-01
@@ -6027,10 +6027,10 @@ H2O(g)            -0.13   7.364e-01  0.534   3.056e-02   3.718e-02   6.627e-03
 
                                        pH  =   3.209      Charge balance
                                        pe  =   1.984      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  75°C)  = 376
+      Specific Conductance (µS/cm,  75°C)  = 361
                           Density (g/cm³)  =   0.98464
                                Volume (L)  =   1.05128
-                        Viscosity (mPa s)  =   0.37980
+                        Viscosity (mPa s)  =   0.38784
                         Activity of water  =   0.987
                  Ionic strength (mol/kgw)  =   6.364e-04
                        Mass of water (kg)  =   9.993e-01
@@ -6122,10 +6122,10 @@ H2O(g)            -0.08   8.308e-01  0.476   3.718e-02   4.488e-02   7.699e-03
 
                                        pH  =   3.191      Charge balance
                                        pe  =   1.945      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  75°C)  = 391
+      Specific Conductance (µS/cm,  75°C)  = 374
                           Density (g/cm³)  =   0.98568
                                Volume (L)  =   1.05312
-                        Viscosity (mPa s)  =   0.38013
+                        Viscosity (mPa s)  =   0.38879
                         Activity of water  =   0.986
                  Ionic strength (mol/kgw)  =   6.648e-04
                        Mass of water (kg)  =   9.992e-01
@@ -6217,10 +6217,10 @@ H2O(g)            -0.03   9.337e-01  0.426   4.488e-02   5.370e-02   8.815e-03
 
                                        pH  =   3.177      Charge balance
                                        pe  =   1.879      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  75°C)  = 402
+      Specific Conductance (µS/cm,  75°C)  = 384
                           Density (g/cm³)  =   0.98654
                                Volume (L)  =   1.05442
-                        Viscosity (mPa s)  =   0.38042
+                        Viscosity (mPa s)  =   0.38958
                         Activity of water  =   0.985
                  Ionic strength (mol/kgw)  =   6.867e-04
                        Mass of water (kg)  =   9.990e-01
@@ -6312,10 +6312,10 @@ H2O(g)             0.02   1.046e+00  0.383   5.370e-02   6.365e-02   9.958e-03
 
                                        pH  =   3.166      Charge balance
                                        pe  =   1.968      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  75°C)  = 411
+      Specific Conductance (µS/cm,  75°C)  = 392
                           Density (g/cm³)  =   0.98730
                                Volume (L)  =   1.05534
-                        Viscosity (mPa s)  =   0.38069
+                        Viscosity (mPa s)  =   0.39025
                         Activity of water  =   0.984
                  Ionic strength (mol/kgw)  =   7.045e-04
                        Mass of water (kg)  =   9.988e-01
@@ -6407,10 +6407,10 @@ H2O(g)             0.07   1.170e+00  0.344   6.365e-02   7.477e-02   1.111e-02
 
                                        pH  =   3.157      Charge balance
                                        pe  =   2.153      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  75°C)  = 419
+      Specific Conductance (µS/cm,  75°C)  = 399
                           Density (g/cm³)  =   0.98799
                                Volume (L)  =   1.05600
-                        Viscosity (mPa s)  =   0.38095
+                        Viscosity (mPa s)  =   0.39085
                         Activity of water  =   0.984
                  Ionic strength (mol/kgw)  =   7.197e-04
                        Mass of water (kg)  =   9.986e-01
@@ -6502,10 +6502,10 @@ H2O(g)             0.12   1.308e+00  0.310   7.477e-02   8.703e-02   1.226e-02
 
                                        pH  =   3.149      Charge balance
                                        pe  =   2.246      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  75°C)  = 426
+      Specific Conductance (µS/cm,  75°C)  = 405
                           Density (g/cm³)  =   0.98864
                                Volume (L)  =   1.05647
-                        Viscosity (mPa s)  =   0.38121
+                        Viscosity (mPa s)  =   0.39140
                         Activity of water  =   0.983
                  Ionic strength (mol/kgw)  =   7.333e-04
                        Mass of water (kg)  =   9.984e-01
@@ -6597,10 +6597,10 @@ H2O(g)             0.17   1.463e+00  0.278   8.703e-02   1.004e-01   1.338e-02
 
                                        pH  =   3.141      Charge balance
                                        pe  =   2.060      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  75°C)  = 433
+      Specific Conductance (µS/cm,  75°C)  = 410
                           Density (g/cm³)  =   0.98930
                                Volume (L)  =   1.05681
-                        Viscosity (mPa s)  =   0.38149
+                        Viscosity (mPa s)  =   0.39195
                         Activity of water  =   0.983
                  Ionic strength (mol/kgw)  =   7.462e-04
                        Mass of water (kg)  =   9.982e-01
@@ -6692,10 +6692,10 @@ H2O(g)             0.21   1.640e+00  0.250   1.004e-01   1.149e-01   1.446e-02
 
                                        pH  =   3.134      Charge balance
                                        pe  =   1.950      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  75°C)  = 440
+      Specific Conductance (µS/cm,  75°C)  = 416
                           Density (g/cm³)  =   0.98999
                                Volume (L)  =   1.05704
-                        Viscosity (mPa s)  =   0.38179
+                        Viscosity (mPa s)  =   0.39252
                         Activity of water  =   0.982
                  Ionic strength (mol/kgw)  =   7.592e-04
                        Mass of water (kg)  =   9.979e-01
@@ -6787,10 +6787,10 @@ H2O(g)             0.27   1.845e+00  0.224   1.149e-01   1.303e-01   1.547e-02
 
                                        pH  =   3.126      Charge balance
                                        pe  =   1.990      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  75°C)  = 447
+      Specific Conductance (µS/cm,  75°C)  = 422
                           Density (g/cm³)  =   0.99075
                                Volume (L)  =   1.05719
-                        Viscosity (mPa s)  =   0.38213
+                        Viscosity (mPa s)  =   0.39313
                         Activity of water  =   0.982
                  Ionic strength (mol/kgw)  =   7.726e-04
                        Mass of water (kg)  =   9.976e-01
@@ -6882,10 +6882,10 @@ H2O(g)             0.32   2.085e+00  0.200   1.303e-01   1.467e-01   1.639e-02
 
                                        pH  =   3.118      Charge balance
                                        pe  =   2.109      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  75°C)  = 454
+      Specific Conductance (µS/cm,  75°C)  = 429
                           Density (g/cm³)  =   0.99159
                                Volume (L)  =   1.05726
-                        Viscosity (mPa s)  =   0.38252
+                        Viscosity (mPa s)  =   0.39380
                         Activity of water  =   0.981
                  Ionic strength (mol/kgw)  =   7.871e-04
                        Mass of water (kg)  =   9.973e-01
@@ -6977,10 +6977,10 @@ H2O(g)             0.37   2.368e+00  0.178   1.467e-01   1.639e-01   1.719e-02
 
                                        pH  =   3.110      Charge balance
                                        pe  =   2.181      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  75°C)  = 462
+      Specific Conductance (µS/cm,  75°C)  = 436
                           Density (g/cm³)  =   0.99256
                                Volume (L)  =   1.05726
-                        Viscosity (mPa s)  =   0.38298
+                        Viscosity (mPa s)  =   0.39456
                         Activity of water  =   0.981
                  Ionic strength (mol/kgw)  =   8.031e-04
                        Mass of water (kg)  =   9.970e-01
@@ -7072,10 +7072,10 @@ H2O(g)             0.43   2.704e+00  0.158   1.639e-01   1.818e-01   1.784e-02
 
                                        pH  =   3.100      Charge balance
                                        pe  =   2.157      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  75°C)  = 472
+      Specific Conductance (µS/cm,  75°C)  = 444
                           Density (g/cm³)  =   0.99369
                                Volume (L)  =   1.05716
-                        Viscosity (mPa s)  =   0.38353
+                        Viscosity (mPa s)  =   0.39544
                         Activity of water  =   0.980
                  Ionic strength (mol/kgw)  =   8.210e-04
                        Mass of water (kg)  =   9.967e-01
@@ -7167,10 +7167,10 @@ H2O(g)             0.49   3.103e+00  0.140   1.818e-01   2.001e-01   1.830e-02
 
                                        pH  =   3.090      Charge balance
                                        pe  =   2.124      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  75°C)  = 482
+      Specific Conductance (µS/cm,  75°C)  = 454
                           Density (g/cm³)  =   0.99500
                                Volume (L)  =   1.05696
-                        Viscosity (mPa s)  =   0.38420
+                        Viscosity (mPa s)  =   0.39646
                         Activity of water  =   0.980
                  Ionic strength (mol/kgw)  =   8.413e-04
                        Mass of water (kg)  =   9.964e-01
@@ -7262,10 +7262,10 @@ H2O(g)             0.55   3.579e+00  0.123   2.001e-01   2.186e-01   1.854e-02
 
                                        pH  =   3.078      Charge balance
                                        pe  =   2.151      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  75°C)  = 495
+      Specific Conductance (µS/cm,  75°C)  = 464
                           Density (g/cm³)  =   0.99654
                                Volume (L)  =   1.05664
-                        Viscosity (mPa s)  =   0.38499
+                        Viscosity (mPa s)  =   0.39764
                         Activity of water  =   0.979
                  Ionic strength (mol/kgw)  =   8.646e-04
                        Mass of water (kg)  =   9.960e-01
@@ -7357,10 +7357,10 @@ H2O(g)             0.62   4.146e+00  0.109   2.186e-01   2.371e-01   1.851e-02
 
                                        pH  =   3.065      Charge balance
                                        pe  =   2.230      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  75°C)  = 509
+      Specific Conductance (µS/cm,  75°C)  = 477
                           Density (g/cm³)  =   0.99835
                                Volume (L)  =   1.05616
-                        Viscosity (mPa s)  =   0.38595
+                        Viscosity (mPa s)  =   0.39903
                         Activity of water  =   0.979
                  Ionic strength (mol/kgw)  =   8.914e-04
                        Mass of water (kg)  =   9.957e-01
@@ -7452,10 +7452,10 @@ H2O(g)             0.68   4.819e+00  0.096   2.371e-01   2.553e-01   1.819e-02
 
                                        pH  =   3.050      Charge balance
                                        pe  =   2.295      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  75°C)  = 525
+      Specific Conductance (µS/cm,  75°C)  = 491
                           Density (g/cm³)  =   1.00048
                                Volume (L)  =   1.05549
-                        Viscosity (mPa s)  =   0.38711
+                        Viscosity (mPa s)  =   0.40067
                         Activity of water  =   0.978
                  Ionic strength (mol/kgw)  =   9.224e-04
                        Mass of water (kg)  =   9.954e-01
@@ -7554,10 +7554,10 @@ H2O(g)             0.75   5.616e+00  0.085   2.553e-01   2.728e-01   1.752e-02
 
                                        pH  =   3.034      Charge balance
                                        pe  =  12.341      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  75°C)  = 544
+      Specific Conductance (µS/cm,  75°C)  = 508
                           Density (g/cm³)  =   1.00298
                                Volume (L)  =   1.05459
-                        Viscosity (mPa s)  =   0.38850
+                        Viscosity (mPa s)  =   0.40259
                         Activity of water  =   0.977
                  Ionic strength (mol/kgw)  =   9.585e-04
                        Mass of water (kg)  =   9.951e-01
@@ -7656,10 +7656,10 @@ H2O(g)             0.82   6.552e+00  0.076   2.728e-01   2.893e-01   1.646e-02
 
                                        pH  =   3.016      Charge balance
                                        pe  =  12.359      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  75°C)  = 567
+      Specific Conductance (µS/cm,  75°C)  = 527
                           Density (g/cm³)  =   1.00591
                                Volume (L)  =   1.05341
-                        Viscosity (mPa s)  =   0.39018
+                        Viscosity (mPa s)  =   0.40486
                         Activity of water  =   0.977
                  Ionic strength (mol/kgw)  =   1.001e-03
                        Mass of water (kg)  =   9.948e-01
@@ -7758,10 +7758,10 @@ H2O(g)             0.88   7.646e+00  0.068   2.893e-01   3.042e-01   1.496e-02
 
                                        pH  =   2.995      Charge balance
                                        pe  =  12.378      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  75°C)  = 593
+      Specific Conductance (µS/cm,  75°C)  = 550
                           Density (g/cm³)  =   1.00936
                                Volume (L)  =   1.05188
-                        Viscosity (mPa s)  =   0.39221
+                        Viscosity (mPa s)  =   0.40754
                         Activity of water  =   0.976
                  Ionic strength (mol/kgw)  =   1.050e-03
                        Mass of water (kg)  =   9.945e-01
@@ -7860,10 +7860,10 @@ H2O(g)             0.95   8.913e+00  0.062   3.042e-01   3.172e-01   1.297e-02
 
                                        pH  =   2.972      Charge balance
                                        pe  =  12.400      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  75°C)  = 624
+      Specific Conductance (µS/cm,  75°C)  = 577
                           Density (g/cm³)  =   1.01339
                                Volume (L)  =   1.04992
-                        Viscosity (mPa s)  =   0.39467
+                        Viscosity (mPa s)  =   0.41073
                         Activity of water  =   0.975
                  Ionic strength (mol/kgw)  =   1.108e-03
                        Mass of water (kg)  =   9.943e-01
@@ -7962,10 +7962,10 @@ H2O(g)             1.02   1.037e+01  0.057   3.172e-01   3.276e-01   1.043e-02
 
                                        pH  =   2.946      Charge balance
                                        pe  =  12.424      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  75°C)  = 660
+      Specific Conductance (µS/cm,  75°C)  = 609
                           Density (g/cm³)  =   1.01812
                                Volume (L)  =   1.04745
-                        Viscosity (mPa s)  =   0.39767
+                        Viscosity (mPa s)  =   0.41454
                         Activity of water  =   0.974
                  Ionic strength (mol/kgw)  =   1.177e-03
                        Mass of water (kg)  =   9.941e-01
@@ -8064,10 +8064,10 @@ H2O(g)             1.08   1.202e+01  0.053   3.276e-01   3.349e-01   7.291e-03
 
                                        pH  =   2.917      Charge balance
                                        pe  =  12.450      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  75°C)  = 704
+      Specific Conductance (µS/cm,  75°C)  = 646
                           Density (g/cm³)  =   1.02365
                                Volume (L)  =   1.04435
-                        Viscosity (mPa s)  =   0.40132
+                        Viscosity (mPa s)  =   0.41910
                         Activity of water  =   0.973
                  Ionic strength (mol/kgw)  =   1.259e-03
                        Mass of water (kg)  =   9.939e-01
@@ -8166,10 +8166,10 @@ H2O(g)             1.14   1.386e+01  0.051   3.349e-01   3.384e-01   3.493e-03
 
                                        pH  =   2.885      Charge balance
                                        pe  =  12.480      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  75°C)  = 756
+      Specific Conductance (µS/cm,  75°C)  = 692
                           Density (g/cm³)  =   1.03011
                                Volume (L)  =   1.04050
-                        Viscosity (mPa s)  =   0.40581
+                        Viscosity (mPa s)  =   0.42462
                         Activity of water  =   0.972
                  Ionic strength (mol/kgw)  =   1.357e-03
                        Mass of water (kg)  =   9.939e-01
@@ -8368,10 +8368,10 @@ H2O(g)             0.06   1.139e+00  0.877   3.285e-02   3.984e-02   6.990e-03
 
                                        pH  =   3.544      Charge balance
                                        pe  =   9.305      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm, 100°C)  = 206
+      Specific Conductance (µS/cm, 100°C)  = 204
                           Density (g/cm³)  =   0.96086
                                Volume (L)  =   1.05014
-                        Viscosity (mPa s)  =   0.28228
+                        Viscosity (mPa s)  =   0.28373
                         Activity of water  =   0.996
                  Ionic strength (mol/kgw)  =   2.920e-04
                        Mass of water (kg)  =   9.993e-01
@@ -8463,10 +8463,10 @@ H2O(g)             0.11   1.294e+00  0.779   3.984e-02   4.816e-02   8.320e-03
 
                                        pH  =   3.416      Charge balance
                                        pe  =   2.060      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm, 100°C)  = 273
+      Specific Conductance (µS/cm, 100°C)  = 269
                           Density (g/cm³)  =   0.96303
                                Volume (L)  =   1.05598
-                        Viscosity (mPa s)  =   0.28288
+                        Viscosity (mPa s)  =   0.28529
                         Activity of water  =   0.993
                  Ionic strength (mol/kgw)  =   3.941e-04
                        Mass of water (kg)  =   9.991e-01
@@ -8558,10 +8558,10 @@ H2O(g)             0.17   1.465e+00  0.695   4.816e-02   5.795e-02   9.787e-03
 
                                        pH  =   3.348      Charge balance
                                        pe  =   9.623      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm, 100°C)  = 316
+      Specific Conductance (µS/cm, 100°C)  = 310
                           Density (g/cm³)  =   0.96489
                                Volume (L)  =   1.06054
-                        Viscosity (mPa s)  =   0.28342
+                        Viscosity (mPa s)  =   0.28657
                         Activity of water  =   0.991
                  Ionic strength (mol/kgw)  =   4.610e-04
                        Mass of water (kg)  =   9.989e-01
@@ -8653,10 +8653,10 @@ H2O(g)             0.22   1.653e+00  0.621   5.795e-02   6.931e-02   1.136e-02
 
                                        pH  =   3.306      Charge balance
                                        pe  =   9.528      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm, 100°C)  = 346
+      Specific Conductance (µS/cm, 100°C)  = 338
                           Density (g/cm³)  =   0.96649
                                Volume (L)  =   1.06404
-                        Viscosity (mPa s)  =   0.28391
+                        Viscosity (mPa s)  =   0.28765
                         Activity of water  =   0.989
                  Ionic strength (mol/kgw)  =   5.093e-04
                        Mass of water (kg)  =   9.987e-01
@@ -8748,10 +8748,10 @@ H2O(g)             0.27   1.859e+00  0.557   6.931e-02   8.231e-02   1.301e-02
 
                                        pH  =   3.276      Charge balance
                                        pe  =   2.016      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm, 100°C)  = 369
+      Specific Conductance (µS/cm, 100°C)  = 359
                           Density (g/cm³)  =   0.96788
                                Volume (L)  =   1.06668
-                        Viscosity (mPa s)  =   0.28436
+                        Viscosity (mPa s)  =   0.28858
                         Activity of water  =   0.988
                  Ionic strength (mol/kgw)  =   5.462e-04
                        Mass of water (kg)  =   9.985e-01
@@ -8843,10 +8843,10 @@ H2O(g)             0.32   2.085e+00  0.501   8.231e-02   9.701e-02   1.470e-02
 
                                        pH  =   3.253      Charge balance
                                        pe  =   1.941      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm, 100°C)  = 386
+      Specific Conductance (µS/cm, 100°C)  = 375
                           Density (g/cm³)  =   0.96910
                                Volume (L)  =   1.06867
-                        Viscosity (mPa s)  =   0.28479
+                        Viscosity (mPa s)  =   0.28939
                         Activity of water  =   0.986
                  Ionic strength (mol/kgw)  =   5.755e-04
                        Mass of water (kg)  =   9.982e-01
@@ -8938,10 +8938,10 @@ H2O(g)             0.37   2.333e+00  0.451   9.701e-02   1.134e-01   1.641e-02
 
                                        pH  =   3.236      Charge balance
                                        pe  =   1.889      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm, 100°C)  = 400
+      Specific Conductance (µS/cm, 100°C)  = 388
                           Density (g/cm³)  =   0.97021
                                Volume (L)  =   1.07015
-                        Viscosity (mPa s)  =   0.28519
+                        Viscosity (mPa s)  =   0.29012
                         Activity of water  =   0.985
                  Ionic strength (mol/kgw)  =   5.997e-04
                        Mass of water (kg)  =   9.979e-01
@@ -9033,10 +9033,10 @@ H2O(g)             0.42   2.605e+00  0.407   1.134e-01   1.315e-01   1.811e-02
 
                                        pH  =   3.221      Charge balance
                                        pe  =   1.824      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm, 100°C)  = 413
+      Specific Conductance (µS/cm, 100°C)  = 399
                           Density (g/cm³)  =   0.97124
                                Volume (L)  =   1.07126
-                        Viscosity (mPa s)  =   0.28558
+                        Viscosity (mPa s)  =   0.29079
                         Activity of water  =   0.985
                  Ionic strength (mol/kgw)  =   6.205e-04
                        Mass of water (kg)  =   9.976e-01
@@ -9128,10 +9128,10 @@ H2O(g)             0.46   2.906e+00  0.368   1.315e-01   1.513e-01   1.977e-02
 
                                        pH  =   3.208      Charge balance
                                        pe  =   1.845      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm, 100°C)  = 423
+      Specific Conductance (µS/cm, 100°C)  = 409
                           Density (g/cm³)  =   0.97222
                                Volume (L)  =   1.07208
-                        Viscosity (mPa s)  =   0.28597
+                        Viscosity (mPa s)  =   0.29143
                         Activity of water  =   0.984
                  Ionic strength (mol/kgw)  =   6.392e-04
                        Mass of water (kg)  =   9.973e-01
@@ -9223,10 +9223,10 @@ H2O(g)             0.51   3.242e+00  0.332   1.513e-01   1.727e-01   2.137e-02
 
                                        pH  =   3.197      Charge balance
                                        pe  =   1.796      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm, 100°C)  = 434
+      Specific Conductance (µS/cm, 100°C)  = 418
                           Density (g/cm³)  =   0.97320
                                Volume (L)  =   1.07268
-                        Viscosity (mPa s)  =   0.28637
+                        Viscosity (mPa s)  =   0.29206
                         Activity of water  =   0.983
                  Ionic strength (mol/kgw)  =   6.566e-04
                        Mass of water (kg)  =   9.969e-01
@@ -9318,10 +9318,10 @@ H2O(g)             0.56   3.618e+00  0.300   1.727e-01   1.955e-01   2.287e-02
 
                                        pH  =   3.186      Charge balance
                                        pe  =   1.849      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm, 100°C)  = 443
+      Specific Conductance (µS/cm, 100°C)  = 426
                           Density (g/cm³)  =   0.97420
                                Volume (L)  =   1.07311
-                        Viscosity (mPa s)  =   0.28679
+                        Viscosity (mPa s)  =   0.29270
                         Activity of water  =   0.982
                  Ionic strength (mol/kgw)  =   6.734e-04
                        Mass of water (kg)  =   9.965e-01
@@ -9413,10 +9413,10 @@ H2O(g)             0.61   4.045e+00  0.271   1.955e-01   2.198e-01   2.424e-02
 
                                        pH  =   3.175      Charge balance
                                        pe  =   1.832      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm, 100°C)  = 453
+      Specific Conductance (µS/cm, 100°C)  = 435
                           Density (g/cm³)  =   0.97525
                                Volume (L)  =   1.07339
-                        Viscosity (mPa s)  =   0.28725
+                        Viscosity (mPa s)  =   0.29338
                         Activity of water  =   0.982
                  Ionic strength (mol/kgw)  =   6.903e-04
                        Mass of water (kg)  =   9.960e-01
@@ -9508,10 +9508,10 @@ H2O(g)             0.66   4.530e+00  0.245   2.198e-01   2.452e-01   2.545e-02
 
                                        pH  =   3.165      Charge balance
                                        pe  =   1.850      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm, 100°C)  = 463
+      Specific Conductance (µS/cm, 100°C)  = 444
                           Density (g/cm³)  =   0.97639
                                Volume (L)  =   1.07355
-                        Viscosity (mPa s)  =   0.28776
+                        Viscosity (mPa s)  =   0.29410
                         Activity of water  =   0.981
                  Ionic strength (mol/kgw)  =   7.077e-04
                        Mass of water (kg)  =   9.956e-01
@@ -9603,10 +9603,10 @@ H2O(g)             0.71   5.087e+00  0.221   2.452e-01   2.717e-01   2.646e-02
 
                                        pH  =   3.154      Charge balance
                                        pe  =   1.840      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm, 100°C)  = 474
+      Specific Conductance (µS/cm, 100°C)  = 454
                           Density (g/cm³)  =   0.97763
                                Volume (L)  =   1.07359
-                        Viscosity (mPa s)  =   0.28833
+                        Viscosity (mPa s)  =   0.29491
                         Activity of water  =   0.981
                  Ionic strength (mol/kgw)  =   7.261e-04
                        Mass of water (kg)  =   9.951e-01
@@ -9698,10 +9698,10 @@ H2O(g)             0.76   5.727e+00  0.199   2.717e-01   2.989e-01   2.722e-02
 
                                        pH  =   3.142      Charge balance
                                        pe  =   1.755      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm, 100°C)  = 485
+      Specific Conductance (µS/cm, 100°C)  = 464
                           Density (g/cm³)  =   0.97902
                                Volume (L)  =   1.07352
-                        Viscosity (mPa s)  =   0.28899
+                        Viscosity (mPa s)  =   0.29580
                         Activity of water  =   0.980
                  Ionic strength (mol/kgw)  =   7.459e-04
                        Mass of water (kg)  =   9.946e-01
@@ -9793,10 +9793,10 @@ H2O(g)             0.81   6.466e+00  0.179   2.989e-01   3.266e-01   2.770e-02
 
                                        pH  =   3.130      Charge balance
                                        pe  =   1.795      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm, 100°C)  = 497
+      Specific Conductance (µS/cm, 100°C)  = 475
                           Density (g/cm³)  =   0.98059
                                Volume (L)  =   1.07333
-                        Viscosity (mPa s)  =   0.28974
+                        Viscosity (mPa s)  =   0.29681
                         Activity of water  =   0.979
                  Ionic strength (mol/kgw)  =   7.676e-04
                        Mass of water (kg)  =   9.941e-01
@@ -9888,10 +9888,10 @@ H2O(g)             0.86   7.319e+00  0.161   3.266e-01   3.544e-01   2.783e-02
 
                                        pH  =   3.117      Charge balance
                                        pe  =   1.787      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm, 100°C)  = 511
+      Specific Conductance (µS/cm, 100°C)  = 488
                           Density (g/cm³)  =   0.98238
                                Volume (L)  =   1.07300
-                        Viscosity (mPa s)  =   0.29062
+                        Viscosity (mPa s)  =   0.29796
                         Activity of water  =   0.979
                  Ionic strength (mol/kgw)  =   7.916e-04
                        Mass of water (kg)  =   9.936e-01
@@ -9983,10 +9983,10 @@ H2O(g)             0.92   8.305e+00  0.145   3.544e-01   3.820e-01   2.758e-02
 
                                        pH  =   3.102      Charge balance
                                        pe  =   1.799      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm, 100°C)  = 526
+      Specific Conductance (µS/cm, 100°C)  = 501
                           Density (g/cm³)  =   0.98441
                                Volume (L)  =   1.07253
-                        Viscosity (mPa s)  =   0.29164
+                        Viscosity (mPa s)  =   0.29928
                         Activity of water  =   0.978
                  Ionic strength (mol/kgw)  =   8.184e-04
                        Mass of water (kg)  =   9.931e-01
@@ -10078,10 +10078,10 @@ H2O(g)             0.98   9.442e+00  0.131   3.820e-01   4.089e-01   2.690e-02
 
                                        pH  =   3.087      Charge balance
                                        pe  =   1.822      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm, 100°C)  = 544
+      Specific Conductance (µS/cm, 100°C)  = 517
                           Density (g/cm³)  =   0.98675
                                Volume (L)  =   1.07187
-                        Viscosity (mPa s)  =   0.29284
+                        Viscosity (mPa s)  =   0.30081
                         Activity of water  =   0.977
                  Ionic strength (mol/kgw)  =   8.487e-04
                        Mass of water (kg)  =   9.926e-01
@@ -10173,10 +10173,10 @@ H2O(g)             1.03   1.075e+01  0.119   4.089e-01   4.347e-01   2.572e-02
 
                                        pH  =   3.070      Charge balance
                                        pe  =   1.820      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm, 100°C)  = 563
+      Specific Conductance (µS/cm, 100°C)  = 534
                           Density (g/cm³)  =   0.98942
                                Volume (L)  =   1.07102
-                        Viscosity (mPa s)  =   0.29424
+                        Viscosity (mPa s)  =   0.30257
                         Activity of water  =   0.976
                  Ionic strength (mol/kgw)  =   8.829e-04
                        Mass of water (kg)  =   9.922e-01
@@ -10275,10 +10275,10 @@ H2O(g)             1.09   1.225e+01  0.108   4.347e-01   4.587e-01   2.401e-02
 
                                        pH  =   3.051      Charge balance
                                        pe  =   1.790      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm, 100°C)  = 586
+      Specific Conductance (µS/cm, 100°C)  = 554
                           Density (g/cm³)  =   0.99250
                                Volume (L)  =   1.06991
-                        Viscosity (mPa s)  =   0.29588
+                        Viscosity (mPa s)  =   0.30462
                         Activity of water  =   0.975
                  Ionic strength (mol/kgw)  =   9.220e-04
                        Mass of water (kg)  =   9.917e-01
@@ -10377,10 +10377,10 @@ H2O(g)             1.14   1.395e+01  0.099   4.587e-01   4.804e-01   2.170e-02
 
                                        pH  =   3.031      Charge balance
                                        pe  =   1.764      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm, 100°C)  = 611
+      Specific Conductance (µS/cm, 100°C)  = 577
                           Density (g/cm³)  =   0.99605
                                Volume (L)  =   1.06852
-                        Viscosity (mPa s)  =   0.29782
+                        Viscosity (mPa s)  =   0.30700
                         Activity of water  =   0.974
                  Ionic strength (mol/kgw)  =   9.668e-04
                        Mass of water (kg)  =   9.913e-01
@@ -10479,10 +10479,10 @@ H2O(g)             1.20   1.588e+01  0.091   4.804e-01   4.991e-01   1.875e-02
 
                                        pH  =   3.009      Charge balance
                                        pe  =  11.341      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm, 100°C)  = 640
+      Specific Conductance (µS/cm, 100°C)  = 603
                           Density (g/cm³)  =   1.00012
                                Volume (L)  =   1.06679
-                        Viscosity (mPa s)  =   0.30011
+                        Viscosity (mPa s)  =   0.30979
                         Activity of water  =   0.973
                  Ionic strength (mol/kgw)  =   1.018e-03
                        Mass of water (kg)  =   9.910e-01
@@ -10581,10 +10581,10 @@ H2O(g)             1.26   1.804e+01  0.085   4.991e-01   5.142e-01   1.511e-02
 
                                        pH  =   2.984      Charge balance
                                        pe  =  11.364      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm, 100°C)  = 674
+      Specific Conductance (µS/cm, 100°C)  = 633
                           Density (g/cm³)  =   1.00480
                                Volume (L)  =   1.06465
-                        Viscosity (mPa s)  =   0.30281
+                        Viscosity (mPa s)  =   0.31305
                         Activity of water  =   0.972
                  Ionic strength (mol/kgw)  =   1.078e-03
                        Mass of water (kg)  =   9.907e-01
@@ -10683,10 +10683,10 @@ H2O(g)             1.31   2.044e+01  0.081   5.142e-01   5.250e-01   1.075e-02
 
                                        pH  =   2.958      Charge balance
                                        pe  =  11.389      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm, 100°C)  = 713
+      Specific Conductance (µS/cm, 100°C)  = 667
                           Density (g/cm³)  =   1.01017
                                Volume (L)  =   1.06205
-                        Viscosity (mPa s)  =   0.30601
+                        Viscosity (mPa s)  =   0.31688
                         Activity of water  =   0.971
                  Ionic strength (mol/kgw)  =   1.147e-03
                        Mass of water (kg)  =   9.905e-01
@@ -10785,10 +10785,10 @@ H2O(g)             1.36   2.308e+01  0.078   5.250e-01   5.306e-01   5.633e-03
 
                                        pH  =   2.929      Charge balance
                                        pe  =  11.416      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm, 100°C)  = 758
+      Specific Conductance (µS/cm, 100°C)  = 707
                           Density (g/cm³)  =   1.01630
                                Volume (L)  =   1.05892
-                        Viscosity (mPa s)  =   0.30979
+                        Viscosity (mPa s)  =   0.32137
                         Activity of water  =   0.970
                  Ionic strength (mol/kgw)  =   1.228e-03
                        Mass of water (kg)  =   9.904e-01
@@ -10887,10 +10887,10 @@ H2O(g)             1.41   2.593e+01  0.076   5.306e-01   5.304e-01  -2.391e-04
 
                                        pH  =   2.897      Charge balance
                                        pe  =  11.445      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm, 100°C)  = 810
+      Specific Conductance (µS/cm, 100°C)  = 753
                           Density (g/cm³)  =   1.02323
                                Volume (L)  =   1.05524
-                        Viscosity (mPa s)  =   0.31423
+                        Viscosity (mPa s)  =   0.32662
                         Activity of water  =   0.969
                  Ionic strength (mol/kgw)  =   1.323e-03
                        Mass of water (kg)  =   9.904e-01
diff --git a/ex3.out b/ex3.out
index 902dd6ec..3671a05c 100644
--- a/ex3.out
+++ b/ex3.out
@@ -121,7 +121,7 @@ Calcite           0.00    -8.48     -8.48    1.000e+01   9.998e+00  -1.623e-03
       Specific Conductance (µS/cm,  25°C)  = 307
                           Density (g/cm³)  =   0.99726
                                Volume (L)  =   1.00300
-                        Viscosity (mPa s)  =   0.89219
+                        Viscosity (mPa s)  =   0.89272
                         Activity of water  =   1.000
                  Ionic strength (mol/kgw)  =   4.826e-03
                        Mass of water (kg)  =   1.000e+00
@@ -232,7 +232,7 @@ Initial solution 2.	Seawater
       Specific Conductance (µS/cm,  25°C)  = 52856
                           Density (g/cm³)  =   1.02328
                                Volume (L)  =   1.01278
-                        Viscosity (mPa s)  =   0.96029
+                        Viscosity (mPa s)  =   0.96030
                         Activity of water  =   0.981
                  Ionic strength (mol/kgw)  =   6.704e-01
                        Mass of water (kg)  =   1.000e+00
@@ -291,7 +291,6 @@ Na            4.854e-01
    Na+             4.712e-01   3.381e-01    -0.327    -0.471    -0.144     -0.51
    NaSO4-          1.396e-02   9.473e-03    -1.855    -2.024    -0.168      8.22
    NaHCO3          2.252e-04   3.066e-04    -3.647    -3.513     0.134     31.73
-   NaOH            4.773e-17   5.570e-17   -16.321   -16.254     0.067     (0)  
 O(0)          6.622e-20
    O2              3.311e-20   3.864e-20   -19.480   -19.413     0.067     30.40
 S(6)          2.926e-02
@@ -389,11 +388,11 @@ Mixture 1.
 ----------------------------Description of solution----------------------------
 
                                        pH  =   7.327      Charge balance
-                                       pe  =  10.559      Adjusted to redox equilibrium
+                                       pe  =  10.560      Adjusted to redox equilibrium
       Specific Conductance (µS/cm,  25°C)  = 18310
                           Density (g/cm³)  =   1.00526
                                Volume (L)  =   1.00578
-                        Viscosity (mPa s)  =   0.91373
+                        Viscosity (mPa s)  =   0.91375
                         Activity of water  =   0.994
                  Ionic strength (mol/kgw)  =   2.068e-01
                        Mass of water (kg)  =   1.000e+00
@@ -415,7 +414,7 @@ Mixture 1.
    H+              5.921e-08   4.715e-08    -7.228    -7.327    -0.099      0.00
    H2O             5.551e+01   9.941e-01     1.744    -0.003     0.000     18.07
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -122.395  -122.374     0.021     35.46
+   CH4             0.000e+00   0.000e+00  -122.397  -122.377     0.021     35.46
 C(4)          3.175e-03
    HCO3-           2.615e-03   1.945e-03    -2.583    -2.711    -0.128     25.15
    CO2             2.010e-04   2.074e-04    -3.697    -3.683     0.014     34.43
@@ -437,8 +436,8 @@ Ca            4.334e-03
 Cl            1.697e-01
    Cl-             1.697e-01   1.210e-01    -0.770    -0.917    -0.147     18.46
    HCl             1.605e-09   1.965e-09    -8.795    -8.707     0.088     (0)  
-H(0)          2.284e-39
-   H2              1.142e-39   1.198e-39   -38.942   -38.922     0.021     28.61
+H(0)          2.281e-39
+   H2              1.140e-39   1.196e-39   -38.943   -38.922     0.021     28.61
 K             3.173e-03
    K+              3.122e-03   2.214e-03    -2.506    -2.655    -0.149      9.35
    KSO4-           4.986e-05   4.061e-05    -4.302    -4.391    -0.089     14.03
@@ -454,14 +453,13 @@ Na            1.456e-01
    Na+             1.427e-01   1.065e-01    -0.846    -0.973    -0.127     -0.92
    NaSO4-          2.801e-03   2.089e-03    -2.553    -2.680    -0.127     -0.72
    NaHCO3          1.640e-04   1.804e-04    -3.785    -3.744     0.041     31.73
-   NaOH            2.166e-18   2.272e-18   -17.664   -17.644     0.021     (0)  
-O(0)          5.475e-15
-   O2              2.738e-15   2.871e-15   -14.563   -14.542     0.021     30.40
+O(0)          5.492e-15
+   O2              2.746e-15   2.880e-15   -14.561   -14.541     0.021     30.40
 S(-2)         0.000e+00
-   HS-             0.000e+00   0.000e+00  -119.519  -119.672    -0.152     21.00
-   H2S             0.000e+00   0.000e+00  -120.077  -120.056     0.021     36.27
-   S-2             0.000e+00   0.000e+00  -124.732  -125.263    -0.531     (0)  
-   (H2S)2          0.000e+00   0.000e+00  -241.412  -241.391     0.021     30.09
+   HS-             0.000e+00   0.000e+00  -119.522  -119.674    -0.152     21.00
+   H2S             0.000e+00   0.000e+00  -120.080  -120.059     0.021     36.27
+   S-2             0.000e+00   0.000e+00  -124.735  -125.266    -0.531     (0)  
+   (H2S)2          0.000e+00   0.000e+00  -241.417  -241.396     0.021     30.09
 S(6)          8.777e-03
    SO4-2           4.174e-03   1.206e-03    -2.379    -2.919    -0.539     28.42
    NaSO4-          2.801e-03   2.089e-03    -2.553    -2.680    -0.127     -0.72
@@ -484,7 +482,7 @@ Si            2.215e-05
   Aragonite        -0.27     -8.60   -8.34  CaCO3
   Arcanite         -6.35     -8.23   -1.88  K2SO4
   Calcite          -0.12     -8.60   -8.48  CaCO3
-  CH4(g)         -119.57   -122.37   -2.80  CH4
+  CH4(g)         -119.57   -122.38   -2.80  CH4
   Chalcedony       -1.08     -4.63   -3.55  SiO2
   Chrysotile       -4.40     27.80   32.20  Mg3Si2O5(OH)4
   CO2(g)           -2.21     -3.68   -1.47  CO2
@@ -503,7 +501,7 @@ Si            2.215e-05
   Sepiolite        -4.95     10.81   15.76  Mg2Si3O7.5OH:3H2O
   Sepiolite(d)     -7.85     10.81   18.66  Mg2Si3O7.5OH:3H2O
   SiO2(a)          -1.92     -4.63   -2.71  SiO2
-  Sulfur          -89.17    -84.28    4.88  S
+  Sulfur          -89.17    -84.29    4.88  S
   Sylvite          -4.47     -3.57    0.90  KCl
   Talc             -2.86     18.54   21.40  Mg3Si4O10(OH)2
   Thenardite       -4.56     -4.86   -0.30  Na2SO4
@@ -565,10 +563,10 @@ Dolomite          0.00   -17.08    -17.08    1.000e+01   1.001e+01   7.786e-03
 
                                        pH  =   7.047      Charge balance
                                        pe  =  10.927      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  25°C)  = 18479
+      Specific Conductance (µS/cm,  25°C)  = 18478
                           Density (g/cm³)  =   1.00533
                                Volume (L)  =   1.00583
-                        Viscosity (mPa s)  =   0.91249
+                        Viscosity (mPa s)  =   0.91253
                         Activity of water  =   0.994
                  Ionic strength (mol/kgw)  =   2.071e-01
                        Mass of water (kg)  =   1.000e+00
@@ -590,7 +588,7 @@ Dolomite          0.00   -17.08    -17.08    1.000e+01   1.001e+01   7.786e-03
    H+              1.127e-07   8.972e-08    -6.948    -7.047    -0.099      0.00
    H2O             5.551e+01   9.941e-01     1.744    -0.003     0.000     18.07
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -122.863  -122.842     0.021     35.46
+   CH4             0.000e+00   0.000e+00  -122.863  -122.843     0.021     35.46
 C(4)          3.016e-03
    HCO3-           2.394e-03   1.781e-03    -2.621    -2.749    -0.128     25.15
    CO2             3.502e-04   3.614e-04    -3.456    -3.442     0.014     34.43
@@ -612,8 +610,8 @@ Ca            1.196e-02
 Cl            1.697e-01
    Cl-             1.697e-01   1.210e-01    -0.770    -0.917    -0.147     18.47
    HCl             3.053e-09   3.740e-09    -8.515    -8.427     0.088     (0)  
-H(0)          1.519e-39
-   H2              7.594e-40   7.965e-40   -39.120   -39.099     0.021     28.61
+H(0)          1.518e-39
+   H2              7.590e-40   7.961e-40   -39.120   -39.099     0.021     28.61
 K             3.173e-03
    K+              3.120e-03   2.213e-03    -2.506    -2.655    -0.149      9.35
    KSO4-           5.122e-05   4.172e-05    -4.291    -4.380    -0.089     14.03
@@ -629,14 +627,13 @@ Na            1.456e-01
    Na+             1.426e-01   1.064e-01    -0.846    -0.973    -0.127     -0.92
    NaSO4-          2.878e-03   2.146e-03    -2.541    -2.668    -0.127     -0.71
    NaHCO3          1.500e-04   1.650e-04    -3.824    -3.782     0.041     31.73
-   NaOH            1.138e-18   1.193e-18   -17.944   -17.923     0.021     (0)  
-O(0)          1.238e-14
-   O2              6.191e-15   6.493e-15   -14.208   -14.188     0.021     30.40
+O(0)          1.239e-14
+   O2              6.197e-15   6.500e-15   -14.208   -14.187     0.021     30.40
 S(-2)         0.000e+00
-   HS-             0.000e+00   0.000e+00  -119.936  -120.089    -0.152     21.00
-   H2S             0.000e+00   0.000e+00  -120.215  -120.194     0.021     36.27
-   S-2             0.000e+00   0.000e+00  -125.428  -125.960    -0.531     (0)  
-   (H2S)2          0.000e+00   0.000e+00  -241.688  -241.667     0.021     30.09
+   HS-             0.000e+00   0.000e+00  -119.937  -120.090    -0.152     21.00
+   H2S             0.000e+00   0.000e+00  -120.216  -120.195     0.021     36.27
+   S-2             0.000e+00   0.000e+00  -125.429  -125.961    -0.531     (0)  
+   (H2S)2          0.000e+00   0.000e+00  -241.689  -241.669     0.021     30.09
 S(6)          8.777e-03
    SO4-2           4.293e-03   1.239e-03    -2.367    -2.907    -0.540     28.43
    NaSO4-          2.878e-03   2.146e-03    -2.541    -2.668    -0.127     -0.71
@@ -673,7 +670,7 @@ Si            2.215e-05
   Hexahydrite      -3.93     -5.50   -1.57  MgSO4:6H2O
   Kieserite        -4.32     -5.48   -1.16  MgSO4:H2O
   Mirabilite       -3.64     -4.88   -1.24  Na2SO4:10H2O
-  O2(g)           -11.30    -14.19   -2.89  O2
+  O2(g)           -11.29    -14.19   -2.89  O2
   Quartz           -0.65     -4.63   -3.98  SiO2
   Sepiolite        -6.62      9.14   15.76  Mg2Si3O7.5OH:3H2O
   Sepiolite(d)     -9.52      9.14   18.66  Mg2Si3O7.5OH:3H2O
@@ -738,10 +735,10 @@ Calcite           0.00    -8.48     -8.48    1.000e+01   1.000e+01  -4.587e-05
 
                                        pH  =   7.433      Charge balance
                                        pe  =  10.542      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  25°C)  = 18315
+      Specific Conductance (µS/cm,  25°C)  = 18314
                           Density (g/cm³)  =   1.00527
                                Volume (L)  =   1.00578
-                        Viscosity (mPa s)  =   0.91380
+                        Viscosity (mPa s)  =   0.91382
                         Activity of water  =   0.994
                  Ionic strength (mol/kgw)  =   2.069e-01
                        Mass of water (kg)  =   1.000e+00
@@ -763,7 +760,7 @@ Calcite           0.00    -8.48     -8.48    1.000e+01   1.000e+01  -4.587e-05
    H+              4.632e-08   3.688e-08    -7.334    -7.433    -0.099      0.00
    H2O             5.551e+01   9.941e-01     1.744    -0.003     0.000     18.07
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -123.201  -123.180     0.021     35.46
+   CH4             0.000e+00   0.000e+00  -123.203  -123.182     0.021     35.46
 C(4)          3.221e-03
    HCO3-           2.685e-03   1.998e-03    -2.571    -2.699    -0.128     25.15
    NaHCO3          1.684e-04   1.852e-04    -3.774    -3.732     0.041     31.73
@@ -785,8 +782,8 @@ Ca            4.380e-03
 Cl            1.697e-01
    Cl-             1.697e-01   1.210e-01    -0.770    -0.917    -0.147     18.47
    HCl             1.255e-09   1.538e-09    -8.901    -8.813     0.088     (0)  
-H(0)          1.517e-39
-   H2              7.584e-40   7.954e-40   -39.120   -39.099     0.021     28.61
+H(0)          1.515e-39
+   H2              7.577e-40   7.946e-40   -39.121   -39.100     0.021     28.61
 K             3.173e-03
    K+              3.122e-03   2.214e-03    -2.506    -2.655    -0.149      9.35
    KSO4-           4.984e-05   4.060e-05    -4.302    -4.392    -0.089     14.03
@@ -802,14 +799,13 @@ Na            1.456e-01
    Na+             1.427e-01   1.064e-01    -0.846    -0.973    -0.127     -0.92
    NaSO4-          2.800e-03   2.088e-03    -2.553    -2.680    -0.127     -0.72
    NaHCO3          1.684e-04   1.852e-04    -3.774    -3.732     0.041     31.73
-   NaOH            2.769e-18   2.904e-18   -17.558   -17.537     0.021     (0)  
-O(0)          1.242e-14
-   O2              6.209e-15   6.512e-15   -14.207   -14.186     0.021     30.40
+O(0)          1.244e-14
+   O2              6.221e-15   6.524e-15   -14.206   -14.185     0.021     30.40
 S(-2)         0.000e+00
-   HS-             0.000e+00   0.000e+00  -120.337  -120.489    -0.152     21.00
-   H2S             0.000e+00   0.000e+00  -121.002  -120.981     0.021     36.27
-   S-2             0.000e+00   0.000e+00  -125.443  -125.974    -0.531     (0)  
-   (H2S)2          0.000e+00   0.000e+00  -243.261  -243.240     0.021     30.09
+   HS-             0.000e+00   0.000e+00  -120.339  -120.491    -0.152     21.00
+   H2S             0.000e+00   0.000e+00  -121.003  -120.983     0.021     36.27
+   S-2             0.000e+00   0.000e+00  -125.445  -125.976    -0.531     (0)  
+   (H2S)2          0.000e+00   0.000e+00  -243.264  -243.243     0.021     30.09
 S(6)          8.777e-03
    SO4-2           4.174e-03   1.205e-03    -2.379    -2.919    -0.539     28.43
    NaSO4-          2.800e-03   2.088e-03    -2.553    -2.680    -0.127     -0.72
diff --git a/ex4.out b/ex4.out
index f72a7446..1eb01521 100644
--- a/ex4.out
+++ b/ex4.out
@@ -143,7 +143,6 @@ Na            6.133e-06
    Na+             6.132e-06   6.065e-06    -5.212    -5.217    -0.005     -1.51
    NaSO4-          1.287e-09   1.273e-09    -8.891    -8.895    -0.005    -24.48
    NaHCO3          7.995e-13   7.995e-13   -12.097   -12.097     0.000     31.73
-   NaOH            1.941e-25   1.941e-25   -24.712   -24.712     0.000     (0)  
 O(0)          0.000e+00
    O2              0.000e+00   0.000e+00   -52.080   -52.080     0.000     30.40
 S(6)          1.353e-05
@@ -226,7 +225,7 @@ Reaction 1.
       Specific Conductance (µS/cm,  25°C)  = 292
                           Density (g/cm³)  =   0.99709
                                Volume (L)  =   0.05017
-                        Viscosity (mPa s)  =   0.89045
+                        Viscosity (mPa s)  =   0.89048
                         Activity of water  =   1.000
                  Ionic strength (mol/kgw)  =   1.529e-03
                        Mass of water (kg)  =   5.002e-02
@@ -297,7 +296,6 @@ Na            1.226e-04
    Na+             1.222e-04   1.170e-04    -3.913    -3.932    -0.019     -1.47
    NaSO4-          4.143e-07   3.969e-07    -6.383    -6.401    -0.019    -20.09
    NaHCO3          1.390e-11   1.391e-11   -10.857   -10.857     0.000     31.73
-   NaOH            1.666e-25   1.667e-25   -24.778   -24.778     0.000     (0)  
 O(0)          8.552e-08
    O2              4.276e-08   4.278e-08    -7.369    -7.369     0.000     30.40
 S(-2)         0.000e+00
@@ -397,7 +395,7 @@ Mixture 1.
       Specific Conductance (µS/cm,  25°C)  = 292
                           Density (g/cm³)  =   0.99709
                                Volume (L)  =   1.00332
-                        Viscosity (mPa s)  =   0.89045
+                        Viscosity (mPa s)  =   0.89048
                         Activity of water  =   1.000
                  Ionic strength (mol/kgw)  =   1.529e-03
                        Mass of water (kg)  =   1.000e+00
@@ -468,7 +466,6 @@ Na            1.226e-04
    Na+             1.222e-04   1.170e-04    -3.913    -3.932    -0.019     -1.47
    NaSO4-          4.143e-07   3.969e-07    -6.383    -6.401    -0.019    -20.09
    NaHCO3          1.390e-11   1.391e-11   -10.857   -10.857     0.000     31.73
-   NaOH            1.666e-25   1.667e-25   -24.778   -24.778     0.000     (0)  
 O(0)          8.552e-08
    O2              4.276e-08   4.278e-08    -7.369    -7.369     0.000     30.40
 S(-2)         0.000e+00
diff --git a/ex5.out b/ex5.out
index 7c0c909f..4a57105f 100644
--- a/ex5.out
+++ b/ex5.out
@@ -165,7 +165,7 @@ Pyrite           -0.00   -18.48    -18.48    1.000e+01   1.000e+01  -3.140e-08
       Specific Conductance (µS/cm,  25°C)  = 96
                           Density (g/cm³)  =   0.99711
                                Volume (L)  =   1.00297
-                        Viscosity (mPa s)  =   0.89093
+                        Viscosity (mPa s)  =   0.89095
                         Activity of water  =   1.000
                  Ionic strength (mol/kgw)  =   1.463e-03
                        Mass of water (kg)  =   1.000e+00
@@ -326,7 +326,7 @@ Pyrite           -0.00   -18.48    -18.48    1.000e+01   1.000e+01  -2.667e-04
       Specific Conductance (µS/cm,  25°C)  = 271
                           Density (g/cm³)  =   0.99719
                                Volume (L)  =   1.00298
-                        Viscosity (mPa s)  =   0.89164
+                        Viscosity (mPa s)  =   0.89165
                         Activity of water  =   1.000
                  Ionic strength (mol/kgw)  =   3.605e-03
                        Mass of water (kg)  =   1.000e+00
@@ -405,7 +405,6 @@ Na            5.000e-04
    Na+             4.967e-04   4.656e-04    -3.304    -3.332    -0.028     -1.44
    NaSO4-          3.031e-06   2.845e-06    -5.518    -5.546    -0.028    -18.09
    NaHCO3          2.864e-07   2.869e-07    -6.543    -6.542     0.001     31.73
-   NaOH            6.961e-20   6.967e-20   -19.157   -19.157     0.000     (0)  
 O(0)          0.000e+00
    O2              0.000e+00   0.000e+00   -70.542   -70.542     0.000     30.40
 S(-2)         1.071e-09
@@ -486,9 +485,9 @@ Phase               SI  log IAP  log K(T, P)   Initial       Final       Delta
 
 CO2(g)           -3.50    -4.97     -1.47    1.000e+01   1.000e+01   2.401e-03
 Calcite           0.00    -8.48     -8.48    1.000e+01   9.997e+00  -2.932e-03
-Goethite         -0.00    -1.00     -1.00    1.000e+01   1.000e+01   1.333e-03
+Goethite          0.00    -1.00     -1.00    1.000e+01   1.000e+01   1.333e-03
 Gypsum           -1.05    -5.64     -4.58    0.000e+00           0   0.000e+00
-Pyrite            0.00   -18.48    -18.48    1.000e+01   9.999e+00  -1.333e-03
+Pyrite           -0.00   -18.48    -18.48    1.000e+01   9.999e+00  -1.333e-03
 
 -----------------------------Solution composition------------------------------
 
@@ -508,7 +507,7 @@ Pyrite            0.00   -18.48    -18.48    1.000e+01   9.999e+00  -1.333e-03
       Specific Conductance (µS/cm,  25°C)  = 913
                           Density (g/cm³)  =   0.99754
                                Volume (L)  =   1.00300
-                        Viscosity (mPa s)  =   0.89302
+                        Viscosity (mPa s)  =   0.89303
                         Activity of water  =   1.000
                  Ionic strength (mol/kgw)  =   1.219e-02
                        Mass of water (kg)  =   1.000e+00
@@ -517,7 +516,7 @@ Pyrite            0.00   -18.48    -18.48    1.000e+01   9.999e+00  -1.333e-03
                          Temperature (°C)  =  25.00
                   Electrical balance (eq)  =  -1.217e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  26
+                               Iterations  =  25
                                   Total H  = 1.110111e+02
                                   Total O  = 5.551754e+01
 
@@ -587,7 +586,6 @@ Na            2.500e-03
    Na+             2.443e-03   2.187e-03    -2.612    -2.660    -0.048     -1.36
    NaSO4-          5.622e-05   5.046e-05    -4.250    -4.297    -0.047    -14.46
    NaHCO3          8.629e-07   8.678e-07    -6.064    -6.062     0.002     31.73
-   NaOH            2.101e-19   2.107e-19   -18.678   -18.676     0.001     (0)  
 O(0)          0.000e+00
    O2              0.000e+00   0.000e+00   -70.031   -70.030     0.001     30.40
 S(-2)         6.410e-10
@@ -620,7 +618,7 @@ S(6)          2.667e-03
   CO2(g)           -3.50     -4.97   -1.47  CO2	 Pressure   0.0 atm, phi 1.000
   Fe(OH)3(a)       -5.89     -1.00    4.89  Fe(OH)3
   FeS(ppt)         -5.33     -9.25   -3.92  FeS
-  Goethite         -0.00     -1.00   -1.00  FeOOH
+  Goethite          0.00     -1.00   -1.00  FeOOH
   Gypsum           -1.05     -5.64   -4.58  CaSO4:2H2O
   H2(g)            -8.07    -11.18   -3.10  H2
   H2O(g)           -1.50     -0.00    1.50  H2O
@@ -631,7 +629,7 @@ S(6)          2.667e-03
   Melanterite      -8.59    -10.80   -2.21  FeSO4:7H2O
   Mirabilite       -6.93     -8.17   -1.24  Na2SO4:10H2O
   O2(g)           -67.14    -70.03   -2.89  O2
-  Pyrite            0.00    -18.48  -18.48  FeS2
+  Pyrite           -0.00    -18.48  -18.48  FeS2
   Siderite         -2.75    -13.64  -10.89  FeCO3
   Sulfur           -7.17     -2.29    4.88  S
   Thenardite       -7.87     -8.17   -0.30  Na2SO4
@@ -690,7 +688,7 @@ Pyrite           -0.00   -18.48    -18.48    1.000e+01   9.997e+00  -2.667e-03
       Specific Conductance (µS/cm,  25°C)  = 1657
                           Density (g/cm³)  =   0.99799
                                Volume (L)  =   1.00304
-                        Viscosity (mPa s)  =   0.89443
+                        Viscosity (mPa s)  =   0.89444
                         Activity of water  =   1.000
                  Ionic strength (mol/kgw)  =   2.237e-02
                        Mass of water (kg)  =   1.000e+00
@@ -769,7 +767,6 @@ Na            5.000e-03
    Na+             4.817e-03   4.179e-03    -2.317    -2.379    -0.062     -1.31
    NaSO4-          1.816e-04   1.581e-04    -3.741    -3.801    -0.060    -12.22
    NaHCO3          1.305e-06   1.319e-06    -5.884    -5.880     0.004     31.73
-   NaOH            3.186e-19   3.202e-19   -18.497   -18.495     0.002     (0)  
 O(0)          0.000e+00
    O2              0.000e+00   0.000e+00   -69.812   -69.809     0.002     30.40
 S(-2)         5.033e-10
@@ -951,7 +948,6 @@ Na            1.500e-02
    Na+             1.395e-02   1.136e-02    -1.855    -1.945    -0.089     -1.18
    NaSO4-          1.049e-03   8.593e-04    -2.979    -3.066    -0.087     -7.84
    NaHCO3          2.424e-06   2.492e-06    -5.615    -5.603     0.012     31.73
-   NaOH            5.969e-19   6.052e-19   -18.224   -18.218     0.006     (0)  
 O(0)          0.000e+00
    O2              0.000e+00   0.000e+00   -69.487   -69.481     0.006     30.40
 S(-2)         3.528e-10
@@ -1054,7 +1050,7 @@ Pyrite           -0.00   -18.48    -18.48    1.000e+01   9.987e+00  -1.333e-02
       Specific Conductance (µS/cm,  25°C)  = 5635
                           Density (g/cm³)  =   1.00044
                                Volume (L)  =   1.00301
-                        Viscosity (mPa s)  =   0.90053
+                        Viscosity (mPa s)  =   0.90054
                         Activity of water  =   0.999
                  Ionic strength (mol/kgw)  =   7.442e-02
                        Mass of water (kg)  =   9.996e-01
@@ -1133,7 +1129,6 @@ Na            2.501e-02
    Na+             2.325e-02   1.865e-02    -1.633    -1.729    -0.096     -1.15
    NaSO4-          1.753e-03   1.414e-03    -2.756    -2.850    -0.093     -6.75
    NaHCO3          3.843e-06   3.977e-06    -5.415    -5.400     0.015     31.73
-   NaOH            9.492e-19   9.656e-19   -18.023   -18.015     0.007     (0)  
 O(0)          0.000e+00
    O2              0.000e+00   0.000e+00   -69.474   -69.467     0.007     30.40
 S(-2)         3.484e-10
diff --git a/ex6.out b/ex6.out
index bdb6ecba..3bb55293 100644
--- a/ex6.out
+++ b/ex6.out
@@ -3228,7 +3228,7 @@ Initial solution 1.
       Specific Conductance (µS/cm,  25°C)  = 288
                           Density (g/cm³)  =   0.99712
                                Volume (L)  =   1.00297
-                        Viscosity (mPa s)  =   0.89020
+                        Viscosity (mPa s)  =   0.89019
                         Activity of water  =   1.000
                  Ionic strength (mol/kgw)  =   1.175e-03
                        Mass of water (kg)  =   1.000e+00
@@ -3302,7 +3302,7 @@ Initial solution 2.
       Specific Conductance (µS/cm,  25°C)  = 190
                           Density (g/cm³)  =   0.99712
                                Volume (L)  =   1.00299
-                        Viscosity (mPa s)  =   0.89011
+                        Viscosity (mPa s)  =   0.89010
                         Activity of water  =   1.000
                  Ionic strength (mol/kgw)  =   1.333e-03
                        Mass of water (kg)  =   1.000e+00
@@ -3559,7 +3559,7 @@ Initial solution 1.
       Specific Conductance (µS/cm,  25°C)  = 279
                           Density (g/cm³)  =   0.99714
                                Volume (L)  =   1.00299
-                        Viscosity (mPa s)  =   0.89016
+                        Viscosity (mPa s)  =   0.89015
                         Activity of water  =   1.000
                  Ionic strength (mol/kgw)  =   1.372e-03
                        Mass of water (kg)  =   1.000e+00
@@ -3707,7 +3707,7 @@ Initial solution 3.
       Specific Conductance (µS/cm,  25°C)  = 190
                           Density (g/cm³)  =   0.99712
                                Volume (L)  =   1.00299
-                        Viscosity (mPa s)  =   0.89011
+                        Viscosity (mPa s)  =   0.89010
                         Activity of water  =   1.000
                  Ionic strength (mol/kgw)  =   1.333e-03
                        Mass of water (kg)  =   1.000e+00
diff --git a/ex7.out b/ex7.out
index 0570eece..e0b00695 100644
--- a/ex7.out
+++ b/ex7.out
@@ -145,7 +145,7 @@ Calcite           0.00    -8.48     -8.48    1.000e+01   9.998e+00  -2.453e-03
       Specific Conductance (µS/cm,  25°C)  = 457
                           Density (g/cm³)  =   0.99737
                                Volume (L)  =   1.00304
-                        Viscosity (mPa s)  =   0.89302
+                        Viscosity (mPa s)  =   0.89454
                         Activity of water  =   1.000
                  Ionic strength (mol/kgw)  =   7.281e-03
                        Mass of water (kg)  =   1.000e+00
@@ -294,10 +294,10 @@ Reaction 1.
 
                                        pH  =   6.829      Charge balance
                                        pe  =  -3.721      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  25°C)  = 460
+      Specific Conductance (µS/cm,  25°C)  = 459
                           Density (g/cm³)  =   0.99737
                                Volume (L)  =   1.00307
-                        Viscosity (mPa s)  =   0.89305
+                        Viscosity (mPa s)  =   0.89504
                         Activity of water  =   1.000
                  Ionic strength (mol/kgw)  =   7.354e-03
                        Mass of water (kg)  =   1.000e+00
@@ -400,10 +400,10 @@ Reaction 1.
 
                                        pH  =   6.727      Charge balance
                                        pe  =  -3.642      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  25°C)  = 463
+      Specific Conductance (µS/cm,  25°C)  = 462
                           Density (g/cm³)  =   0.99737
                                Volume (L)  =   1.00310
-                        Viscosity (mPa s)  =   0.89307
+                        Viscosity (mPa s)  =   0.89549
                         Activity of water  =   1.000
                  Ionic strength (mol/kgw)  =   7.425e-03
                        Mass of water (kg)  =   1.000e+00
@@ -509,7 +509,7 @@ Reaction 1.
       Specific Conductance (µS/cm,  25°C)  = 465
                           Density (g/cm³)  =   0.99737
                                Volume (L)  =   1.00313
-                        Viscosity (mPa s)  =   0.89310
+                        Viscosity (mPa s)  =   0.89590
                         Activity of water  =   1.000
                  Ionic strength (mol/kgw)  =   7.495e-03
                        Mass of water (kg)  =   1.000e+00
@@ -626,10 +626,10 @@ N2(g)             -3.44   3.610e-04  1.000   0.000e+00   1.647e-07   1.647e-07
 
                                        pH  =   6.584      Charge balance
                                        pe  =  -3.504      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  25°C)  = 468
+      Specific Conductance (µS/cm,  25°C)  = 467
                           Density (g/cm³)  =   0.99738
                                Volume (L)  =   1.00315
-                        Viscosity (mPa s)  =   0.89313
+                        Viscosity (mPa s)  =   0.89624
                         Activity of water  =   1.000
                  Ionic strength (mol/kgw)  =   7.565e-03
                        Mass of water (kg)  =   1.000e+00
@@ -746,10 +746,10 @@ N2(g)             -3.02   9.612e-04  1.000   0.000e+00   2.567e-06   2.567e-06
 
                                        pH  =   6.425      Charge balance
                                        pe  =  -3.320      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  25°C)  = 479
+      Specific Conductance (µS/cm,  25°C)  = 477
                           Density (g/cm³)  =   0.99741
                                Volume (L)  =   1.00320
-                        Viscosity (mPa s)  =   0.89323
+                        Viscosity (mPa s)  =   0.89735
                         Activity of water  =   1.000
                  Ionic strength (mol/kgw)  =   7.837e-03
                        Mass of water (kg)  =   9.999e-01
@@ -866,10 +866,10 @@ N2(g)             -2.58   2.636e-03  1.000   0.000e+00   2.006e-05   2.006e-05
 
                                        pH  =   6.272      Charge balance
                                        pe  =  -3.138      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  25°C)  = 499
+      Specific Conductance (µS/cm,  25°C)  = 497
                           Density (g/cm³)  =   0.99746
                                Volume (L)  =   1.00327
-                        Viscosity (mPa s)  =   0.89344
+                        Viscosity (mPa s)  =   0.89888
                         Activity of water  =   1.000
                  Ionic strength (mol/kgw)  =   8.355e-03
                        Mass of water (kg)  =   9.999e-01
@@ -986,10 +986,10 @@ N2(g)             -2.13   7.467e-03  1.000   0.000e+00   1.430e-04   1.430e-04
 
                                        pH  =   6.161      Charge balance
                                        pe  =  -3.000      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  25°C)  = 532
+      Specific Conductance (µS/cm,  25°C)  = 530
                           Density (g/cm³)  =   0.99754
                                Volume (L)  =   1.00338
-                        Viscosity (mPa s)  =   0.89377
+                        Viscosity (mPa s)  =   0.90075
                         Activity of water  =   1.000
                  Ionic strength (mol/kgw)  =   9.214e-03
                        Mass of water (kg)  =   9.999e-01
@@ -1106,10 +1106,10 @@ N2(g)             -1.77   1.683e-02  1.000   0.000e+00   7.780e-04   7.780e-04
 
                                        pH  =   6.101      Charge balance
                                        pe  =  -2.919      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  25°C)  = 568
+      Specific Conductance (µS/cm,  25°C)  = 566
                           Density (g/cm³)  =   0.99762
                                Volume (L)  =   1.00348
-                        Viscosity (mPa s)  =   0.89414
+                        Viscosity (mPa s)  =   0.90252
                         Activity of water  =   1.000
                  Ionic strength (mol/kgw)  =   1.016e-02
                        Mass of water (kg)  =   9.999e-01
@@ -1226,10 +1226,10 @@ N2(g)             -1.60   2.537e-02  1.001   0.000e+00   2.608e-03   2.608e-03
 
                                        pH  =   6.071      Charge balance
                                        pe  =  -2.876      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  25°C)  = 591
+      Specific Conductance (µS/cm,  25°C)  = 588
                           Density (g/cm³)  =   0.99767
                                Volume (L)  =   1.00356
-                        Viscosity (mPa s)  =   0.89437
+                        Viscosity (mPa s)  =   0.90362
                         Activity of water  =   0.999
                  Ionic strength (mol/kgw)  =   1.075e-02
                        Mass of water (kg)  =   9.999e-01
@@ -1346,10 +1346,10 @@ N2(g)             -1.51   3.068e-02  1.001   0.000e+00   6.827e-03   6.827e-03
 
                                        pH  =   6.055      Charge balance
                                        pe  =  -2.853      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  25°C)  = 602
+      Specific Conductance (µS/cm,  25°C)  = 600
                           Density (g/cm³)  =   0.99770
                                Volume (L)  =   1.00365
-                        Viscosity (mPa s)  =   0.89448
+                        Viscosity (mPa s)  =   0.90420
                         Activity of water  =   0.999
                  Ionic strength (mol/kgw)  =   1.105e-02
                        Mass of water (kg)  =   9.999e-01
@@ -1466,10 +1466,10 @@ N2(g)             -1.48   3.341e-02  1.001   0.000e+00   1.550e-02   1.550e-02
 
                                        pH  =   6.047      Charge balance
                                        pe  =  -2.841      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  25°C)  = 608
+      Specific Conductance (µS/cm,  25°C)  = 605
                           Density (g/cm³)  =   0.99771
                                Volume (L)  =   1.00376
-                        Viscosity (mPa s)  =   0.89454
+                        Viscosity (mPa s)  =   0.90448
                         Activity of water  =   0.999
                  Ionic strength (mol/kgw)  =   1.119e-02
                        Mass of water (kg)  =   1.000e+00
@@ -1586,10 +1586,10 @@ N2(g)             -1.46   3.477e-02  1.001   0.000e+00   3.297e-02   3.297e-02
 
                                        pH  =   6.043      Charge balance
                                        pe  =  -2.835      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  25°C)  = 610
+      Specific Conductance (µS/cm,  25°C)  = 607
                           Density (g/cm³)  =   0.99772
                                Volume (L)  =   1.00397
-                        Viscosity (mPa s)  =   0.89456
+                        Viscosity (mPa s)  =   0.90461
                         Activity of water  =   0.999
                  Ionic strength (mol/kgw)  =   1.126e-02
                        Mass of water (kg)  =   1.000e+00
@@ -1775,7 +1775,7 @@ N2(g)             -4.45   3.523e-05  1.000   0.000e+00   3.341e-05   3.341e-05
       Specific Conductance (µS/cm,  25°C)  = 457
                           Density (g/cm³)  =   0.99733
                                Volume (L)  =   1.00308
-                        Viscosity (mPa s)  =   0.89304
+                        Viscosity (mPa s)  =   0.89457
                         Activity of water  =   1.000
                  Ionic strength (mol/kgw)  =   7.284e-03
                        Mass of water (kg)  =   1.000e+00
@@ -1895,7 +1895,7 @@ N2(g)             -4.15   7.071e-05  1.000   0.000e+00   6.706e-05   6.706e-05
       Specific Conductance (µS/cm,  25°C)  = 457
                           Density (g/cm³)  =   0.99733
                                Volume (L)  =   1.00308
-                        Viscosity (mPa s)  =   0.89304
+                        Viscosity (mPa s)  =   0.89459
                         Activity of water  =   1.000
                  Ionic strength (mol/kgw)  =   7.287e-03
                        Mass of water (kg)  =   1.000e+00
@@ -2015,7 +2015,7 @@ N2(g)             -3.97   1.062e-04  1.000   0.000e+00   1.008e-04   1.008e-04
       Specific Conductance (µS/cm,  25°C)  = 457
                           Density (g/cm³)  =   0.99733
                                Volume (L)  =   1.00308
-                        Viscosity (mPa s)  =   0.89304
+                        Viscosity (mPa s)  =   0.89461
                         Activity of water  =   1.000
                  Ionic strength (mol/kgw)  =   7.290e-03
                        Mass of water (kg)  =   1.000e+00
@@ -2132,10 +2132,10 @@ N2(g)             -3.85   1.418e-04  1.000   0.000e+00   1.345e-04   1.345e-04
 
                                        pH  =   6.944      Charge balance
                                        pe  =  -3.581      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  25°C)  = 458
+      Specific Conductance (µS/cm,  25°C)  = 457
                           Density (g/cm³)  =   0.99733
                                Volume (L)  =   1.00309
-                        Viscosity (mPa s)  =   0.89304
+                        Viscosity (mPa s)  =   0.89463
                         Activity of water  =   1.000
                  Ionic strength (mol/kgw)  =   7.293e-03
                        Mass of water (kg)  =   1.000e+00
@@ -2252,10 +2252,10 @@ N2(g)             -3.55   2.842e-04  1.000   0.000e+00   2.696e-04   2.696e-04
 
                                        pH  =   6.921      Charge balance
                                        pe  =  -3.593      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  25°C)  = 458
+      Specific Conductance (µS/cm,  25°C)  = 457
                           Density (g/cm³)  =   0.99733
                                Volume (L)  =   1.00309
-                        Viscosity (mPa s)  =   0.89304
+                        Viscosity (mPa s)  =   0.89471
                         Activity of water  =   1.000
                  Ionic strength (mol/kgw)  =   7.303e-03
                        Mass of water (kg)  =   1.000e+00
@@ -2372,10 +2372,10 @@ N2(g)             -3.24   5.690e-04  1.000   0.000e+00   5.396e-04   5.396e-04
 
                                        pH  =   6.878      Charge balance
                                        pe  =  -3.582      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  25°C)  = 459
+      Specific Conductance (µS/cm,  25°C)  = 458
                           Density (g/cm³)  =   0.99733
                                Volume (L)  =   1.00310
-                        Viscosity (mPa s)  =   0.89305
+                        Viscosity (mPa s)  =   0.89486
                         Activity of water  =   1.000
                  Ionic strength (mol/kgw)  =   7.323e-03
                        Mass of water (kg)  =   1.000e+00
@@ -2495,7 +2495,7 @@ N2(g)             -2.94   1.137e-03  1.000   0.000e+00   1.079e-03   1.079e-03
       Specific Conductance (µS/cm,  25°C)  = 460
                           Density (g/cm³)  =   0.99734
                                Volume (L)  =   1.00313
-                        Viscosity (mPa s)  =   0.89307
+                        Viscosity (mPa s)  =   0.89515
                         Activity of water  =   1.000
                  Ionic strength (mol/kgw)  =   7.365e-03
                        Mass of water (kg)  =   1.000e+00
@@ -2612,10 +2612,10 @@ N2(g)             -2.64   2.268e-03  1.000   0.000e+00   2.151e-03   2.151e-03
 
                                        pH  =   6.690      Charge balance
                                        pe  =  -3.443      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  25°C)  = 464
+      Specific Conductance (µS/cm,  25°C)  = 463
                           Density (g/cm³)  =   0.99735
                                Volume (L)  =   1.00317
-                        Viscosity (mPa s)  =   0.89310
+                        Viscosity (mPa s)  =   0.89568
                         Activity of water  =   1.000
                  Ionic strength (mol/kgw)  =   7.459e-03
                        Mass of water (kg)  =   1.000e+00
@@ -2732,10 +2732,10 @@ N2(g)             -2.36   4.407e-03  1.000   0.000e+00   4.181e-03   4.181e-03
 
                                        pH  =   6.540      Charge balance
                                        pe  =  -3.309      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  25°C)  = 472
+      Specific Conductance (µS/cm,  25°C)  = 471
                           Density (g/cm³)  =   0.99737
                                Volume (L)  =   1.00326
-                        Viscosity (mPa s)  =   0.89318
+                        Viscosity (mPa s)  =   0.89657
                         Activity of water  =   1.000
                  Ionic strength (mol/kgw)  =   7.665e-03
                        Mass of water (kg)  =   1.000e+00
@@ -2852,10 +2852,10 @@ N2(g)             -2.06   8.751e-03  1.000   0.000e+00   8.306e-03   8.306e-03
 
                                        pH  =   6.360      Charge balance
                                        pe  =  -3.139      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  25°C)  = 491
+      Specific Conductance (µS/cm,  25°C)  = 490
                           Density (g/cm³)  =   0.99742
                                Volume (L)  =   1.00345
-                        Viscosity (mPa s)  =   0.89337
+                        Viscosity (mPa s)  =   0.89810
                         Activity of water  =   1.000
                  Ionic strength (mol/kgw)  =   8.155e-03
                        Mass of water (kg)  =   1.000e+00
@@ -2972,10 +2972,10 @@ N2(g)             -1.76   1.738e-02  1.000   0.000e+00   1.651e-02   1.651e-02
 
                                        pH  =   6.180      Charge balance
                                        pe  =  -2.966      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  25°C)  = 532
+      Specific Conductance (µS/cm,  25°C)  = 530
                           Density (g/cm³)  =   0.99753
                                Volume (L)  =   1.00381
-                        Viscosity (mPa s)  =   0.89378
+                        Viscosity (mPa s)  =   0.90063
                         Activity of water  =   1.000
                  Ionic strength (mol/kgw)  =   9.223e-03
                        Mass of water (kg)  =   1.000e+00
@@ -3092,10 +3092,10 @@ N2(g)             -1.46   3.459e-02  1.001   0.000e+00   3.292e-02   3.292e-02
 
                                        pH  =   6.022      Charge balance
                                        pe  =  -2.811      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  25°C)  = 614
+      Specific Conductance (µS/cm,  25°C)  = 611
                           Density (g/cm³)  =   0.99773
                                Volume (L)  =   1.00454
-                        Viscosity (mPa s)  =   0.89459
+                        Viscosity (mPa s)  =   0.90495
                         Activity of water  =   0.999
                  Ionic strength (mol/kgw)  =   1.135e-02
                        Mass of water (kg)  =   1.001e+00
diff --git a/ex8.out b/ex8.out
index 37d31d32..62430fd4 100644
--- a/ex8.out
+++ b/ex8.out
@@ -119,7 +119,6 @@ N(5)          1.000e-01
    NO3-            1.000e-01   7.534e-02    -1.000    -1.123    -0.123     29.77
 Na            1.000e-01
    Na+             1.000e-01   7.851e-02    -1.000    -1.105    -0.105     -1.09
-   NaOH            7.739e-18   7.920e-18   -17.111   -17.101     0.010     (0)  
 O(0)          1.615e-38
    O2              8.073e-39   8.261e-39   -38.093   -38.083     0.010     30.40
 Zn            1.000e-07
@@ -214,7 +213,6 @@ N(5)          1.000e-01
    NO3-            1.000e-01   7.533e-02    -1.000    -1.123    -0.123     29.77
 Na            9.981e-02
    Na+             9.981e-02   7.836e-02    -1.001    -1.106    -0.105     -1.09
-   NaOH            7.724e-18   7.904e-18   -17.112   -17.102     0.010     (0)  
 O(0)          1.615e-38
    O2              8.073e-39   8.261e-39   -38.093   -38.083     0.010     30.40
 Zn            1.000e-04
@@ -382,7 +380,6 @@ N(5)          1.000e-01
    NO3-            1.000e-01   7.535e-02    -1.000    -1.123    -0.123     29.77
 Na            9.987e-02
    Na+             9.987e-02   7.841e-02    -1.001    -1.106    -0.105     -1.09
-   NaOH            7.730e-21   7.910e-21   -20.112   -20.102     0.010     (0)  
 O(0)          3.858e-06
    O2              1.929e-06   1.974e-06    -5.715    -5.705     0.010     30.40
 Zn            9.967e-08
@@ -495,7 +492,7 @@ Hfo_w
                          Temperature (°C)  =  25.00
                   Electrical balance (eq)  =  -9.667e-05
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.05
-                               Iterations  =  14
+                               Iterations  =  15
                                   Total H  = 1.110122e+02
                                   Total O  = 5.580611e+01
 
@@ -520,7 +517,6 @@ N(5)          1.000e-01
    NO3-            1.000e-01   7.535e-02    -1.000    -1.123    -0.123     29.77
 Na            9.990e-02
    Na+             9.990e-02   7.843e-02    -1.000    -1.106    -0.105     -1.09
-   NaOH            1.375e-20   1.407e-20   -19.862   -19.852     0.010     (0)  
 O(0)          2.776e-06
    O2              1.388e-06   1.420e-06    -5.858    -5.848     0.010     30.40
 Zn            9.910e-08
@@ -633,7 +629,7 @@ Hfo_w
                          Temperature (°C)  =  25.00
                   Electrical balance (eq)  =  -8.214e-05
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.04
-                               Iterations  =  15
+                               Iterations  =  16
                                   Total H  = 1.110123e+02
                                   Total O  = 5.580613e+01
 
@@ -658,7 +654,6 @@ N(5)          1.000e-01
    NO3-            1.000e-01   7.534e-02    -1.000    -1.123    -0.123     29.77
 Na            9.991e-02
    Na+             9.991e-02   7.844e-02    -1.000    -1.105    -0.105     -1.09
-   NaOH            2.445e-20   2.502e-20   -19.612   -19.602     0.010     (0)  
 O(0)          1.998e-06
    O2              9.990e-07   1.022e-06    -6.000    -5.990     0.010     30.40
 Zn            9.759e-08
@@ -771,7 +766,7 @@ Hfo_w
                          Temperature (°C)  =  25.00
                   Electrical balance (eq)  =  -6.888e-05
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.03
-                               Iterations  =  14
+                               Iterations  =  15
                                   Total H  = 1.110123e+02
                                   Total O  = 5.580615e+01
 
@@ -796,7 +791,6 @@ N(5)          1.000e-01
    NO3-            1.000e-01   7.534e-02    -1.000    -1.123    -0.123     29.77
 Na            9.993e-02
    Na+             9.993e-02   7.846e-02    -1.000    -1.105    -0.105     -1.09
-   NaOH            4.349e-20   4.450e-20   -19.362   -19.352     0.010     (0)  
 O(0)          1.438e-06
    O2              7.190e-07   7.357e-07    -6.143    -6.133     0.010     30.40
 Zn            9.369e-08
@@ -909,7 +903,7 @@ Hfo_w
                          Temperature (°C)  =  25.00
                   Electrical balance (eq)  =  -5.700e-05
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.03
-                               Iterations  =  15
+                               Iterations  =  14
                                   Total H  = 1.110123e+02
                                   Total O  = 5.580616e+01
 
@@ -934,7 +928,6 @@ N(5)          1.000e-01
    NO3-            1.000e-01   7.534e-02    -1.000    -1.123    -0.123     29.77
 Na            9.994e-02
    Na+             9.994e-02   7.847e-02    -1.000    -1.105    -0.105     -1.09
-   NaOH            7.735e-20   7.915e-20   -19.112   -19.102     0.010     (0)  
 O(0)          1.035e-06
    O2              5.174e-07   5.295e-07    -6.286    -6.276     0.010     30.40
 Zn            8.454e-08
@@ -1047,7 +1040,7 @@ Hfo_w
                          Temperature (°C)  =  25.00
                   Electrical balance (eq)  =  -4.647e-05
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.02
-                               Iterations  =  14
+                               Iterations  =  15
                                   Total H  = 1.110123e+02
                                   Total O  = 5.580617e+01
 
@@ -1072,7 +1065,6 @@ N(5)          1.000e-01
    NO3-            1.000e-01   7.534e-02    -1.000    -1.123    -0.123     29.77
 Na            9.995e-02
    Na+             9.995e-02   7.847e-02    -1.000    -1.105    -0.105     -1.09
-   NaOH            1.376e-19   1.408e-19   -18.862   -18.852     0.010     (0)  
 O(0)          7.448e-07
    O2              3.724e-07   3.811e-07    -6.429    -6.419     0.010     30.40
 Zn            6.679e-08
@@ -1185,7 +1177,7 @@ Hfo_w
                          Temperature (°C)  =  25.00
                   Electrical balance (eq)  =  -3.722e-05
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.02
-                               Iterations  =  13
+                               Iterations  =  14
                                   Total H  = 1.110124e+02
                                   Total O  = 5.580618e+01
 
@@ -1210,7 +1202,6 @@ N(5)          1.000e-01
    NO3-            1.000e-01   7.534e-02    -1.000    -1.123    -0.123     29.77
 Na            9.996e-02
    Na+             9.996e-02   7.848e-02    -1.000    -1.105    -0.105     -1.09
-   NaOH            2.446e-19   2.503e-19   -18.611   -18.601     0.010     (0)  
 O(0)          5.360e-07
    O2              2.680e-07   2.742e-07    -6.572    -6.562     0.010     30.40
 Zn            4.243e-08
@@ -1323,7 +1314,7 @@ Hfo_w
                          Temperature (°C)  =  25.00
                   Electrical balance (eq)  =  -2.911e-05
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.01
-                               Iterations  =  14
+                               Iterations  =  15
                                   Total H  = 1.110124e+02
                                   Total O  = 5.580619e+01
 
@@ -1348,7 +1339,6 @@ N(5)          1.000e-01
    NO3-            1.000e-01   7.534e-02    -1.000    -1.123    -0.123     29.77
 Na            9.997e-02
    Na+             9.997e-02   7.849e-02    -1.000    -1.105    -0.105     -1.09
-   NaOH            4.351e-19   4.452e-19   -18.361   -18.351     0.010     (0)  
 O(0)          3.858e-07
    O2              1.929e-07   1.974e-07    -6.715    -6.705     0.010     30.40
 Zn            2.114e-08
@@ -1486,7 +1476,6 @@ N(5)          1.000e-01
    NO3-            1.000e-01   7.534e-02    -1.000    -1.123    -0.123     29.77
 Na            9.998e-02
    Na+             9.998e-02   7.849e-02    -1.000    -1.105    -0.105     -1.09
-   NaOH            7.738e-19   7.918e-19   -18.111   -18.101     0.010     (0)  
 O(0)          2.776e-07
    O2              1.388e-07   1.420e-07    -6.858    -6.848     0.010     30.40
 Zn            8.811e-09
@@ -1624,7 +1613,6 @@ N(5)          1.000e-01
    NO3-            1.000e-01   7.534e-02    -1.000    -1.123    -0.123     29.77
 Na            9.998e-02
    Na+             9.998e-02   7.850e-02    -1.000    -1.105    -0.105     -1.09
-   NaOH            1.376e-18   1.408e-18   -17.861   -17.851     0.010     (0)  
 O(0)          1.998e-07
    O2              9.990e-08   1.022e-07    -7.000    -6.990     0.010     30.40
 Zn            3.340e-09
@@ -1762,7 +1750,6 @@ N(5)          1.000e-01
    NO3-            1.000e-01   7.534e-02    -1.000    -1.123    -0.123     29.77
 Na            9.999e-02
    Na+             9.999e-02   7.850e-02    -1.000    -1.105    -0.105     -1.09
-   NaOH            2.447e-18   2.504e-18   -17.611   -17.601     0.010     (0)  
 O(0)          1.438e-07
    O2              7.190e-08   7.357e-08    -7.143    -7.133     0.010     30.40
 Zn            1.217e-09
@@ -1900,7 +1887,6 @@ N(5)          1.000e-01
    NO3-            1.000e-01   7.534e-02    -1.000    -1.123    -0.123     29.77
 Na            1.000e-01
    Na+             1.000e-01   7.851e-02    -1.000    -1.105    -0.105     -1.09
-   NaOH            4.352e-18   4.453e-18   -17.361   -17.351     0.010     (0)  
 O(0)          1.035e-07
    O2              5.174e-08   5.295e-08    -7.286    -7.276     0.010     30.40
 Zn            4.403e-10
@@ -2013,7 +1999,7 @@ Hfo_w
                          Temperature (°C)  =  25.00
                   Electrical balance (eq)  =  -1.787e-08
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  15
+                               Iterations  =  14
                                   Total H  = 1.110124e+02
                                   Total O  = 5.580622e+01
 
@@ -2038,7 +2024,6 @@ N(5)          1.000e-01
    NO3-            1.000e-01   7.534e-02    -1.000    -1.123    -0.123     29.77
 Na            1.000e-01
    Na+             1.000e-01   7.851e-02    -1.000    -1.105    -0.105     -1.09
-   NaOH            7.739e-18   7.920e-18   -17.111   -17.101     0.010     (0)  
 O(0)          7.448e-08
    O2              3.724e-08   3.811e-08    -7.429    -7.419     0.010     30.40
 Zn            1.628e-10
@@ -2185,7 +2170,7 @@ Hfo_w
                          Temperature (°C)  =  25.00
                   Electrical balance (eq)  =  -1.124e-04
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.06
-                               Iterations  =  21
+                               Iterations  =  23
                                   Total H  = 1.110122e+02
                                   Total O  = 5.580609e+01
 
@@ -2210,7 +2195,6 @@ N(5)          1.000e-01
    NO3-            1.000e-01   7.534e-02    -1.000    -1.123    -0.123     29.77
 Na            9.967e-02
    Na+             9.967e-02   7.825e-02    -1.001    -1.107    -0.105     -1.09
-   NaOH            7.714e-21   7.893e-21   -20.113   -20.103     0.010     (0)  
 O(0)          3.857e-06
    O2              1.929e-06   1.974e-06    -5.715    -5.705     0.010     30.40
 Zn            9.969e-05
@@ -2323,7 +2307,7 @@ Hfo_w
                          Temperature (°C)  =  25.00
                   Electrical balance (eq)  =  -9.689e-05
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.05
-                               Iterations  =  23
+                               Iterations  =  21
                                   Total H  = 1.110122e+02
                                   Total O  = 5.580611e+01
 
@@ -2339,16 +2323,15 @@ H(0)          0.000e+00
    H2              0.000e+00   0.000e+00   -43.278   -43.268     0.010     28.61
 N(-3)         0.000e+00
    NH4+            0.000e+00   0.000e+00   -52.884   -53.012    -0.128     18.15
-   NH3             0.000e+00   0.000e+00   -57.017   -57.007     0.010     24.42
-N(0)          1.110e-06
-   N2              5.552e-07   5.682e-07    -6.256    -6.246     0.010     29.29
+   NH3             0.000e+00   0.000e+00   -57.016   -57.006     0.010     24.42
+N(0)          1.111e-06
+   N2              5.553e-07   5.683e-07    -6.255    -6.245     0.010     29.29
 N(3)          2.843e-13
    NO2-            2.843e-13   2.142e-13   -12.546   -12.669    -0.123     25.24
 N(5)          1.000e-01
    NO3-            1.000e-01   7.534e-02    -1.000    -1.123    -0.123     29.77
 Na            9.970e-02
    Na+             9.970e-02   7.827e-02    -1.001    -1.106    -0.105     -1.09
-   NaOH            1.372e-20   1.404e-20   -19.863   -19.853     0.010     (0)  
 O(0)          2.776e-06
    O2              1.388e-06   1.420e-06    -5.858    -5.848     0.010     30.40
 Zn            9.923e-05
@@ -2461,7 +2444,7 @@ Hfo_w
                          Temperature (°C)  =  25.00
                   Electrical balance (eq)  =  -8.259e-05
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.04
-                               Iterations  =  21
+                               Iterations  =  22
                                   Total H  = 1.110123e+02
                                   Total O  = 5.580613e+01
 
@@ -2476,19 +2459,18 @@ Hfo_w
 H(0)          0.000e+00
    H2              0.000e+00   0.000e+00   -43.206   -43.196     0.010     28.61
 N(-3)         0.000e+00
-   NH4+            0.000e+00   0.000e+00   -53.098   -53.226    -0.128     18.15
+   NH4+            0.000e+00   0.000e+00   -53.099   -53.227    -0.128     18.15
    NH3             0.000e+00   0.000e+00   -56.981   -56.971     0.010     24.42
-N(0)          7.997e-07
-   N2              3.998e-07   4.092e-07    -6.398    -6.388     0.010     29.29
-N(3)          3.352e-13
-   NO2-            3.352e-13   2.525e-13   -12.475   -12.598    -0.123     25.24
+N(0)          7.992e-07
+   N2              3.996e-07   4.089e-07    -6.398    -6.388     0.010     29.29
+N(3)          3.351e-13
+   NO2-            3.351e-13   2.525e-13   -12.475   -12.598    -0.123     25.24
 N(5)          1.000e-01
    NO3-            1.000e-01   7.534e-02    -1.000    -1.123    -0.123     29.77
 Na            9.972e-02
    Na+             9.972e-02   7.828e-02    -1.001    -1.106    -0.105     -1.09
-   NaOH            2.440e-20   2.497e-20   -19.613   -19.603     0.010     (0)  
-O(0)          1.997e-06
-   O2              9.987e-07   1.022e-06    -6.001    -5.991     0.010     30.40
+O(0)          1.998e-06
+   O2              9.990e-07   1.022e-06    -6.000    -5.990     0.010     30.40
 Zn            9.832e-05
    Zn+2            9.830e-05   3.697e-05    -4.007    -4.432    -0.425    -24.68
    ZnOH+           1.636e-08   1.278e-08    -7.786    -7.894    -0.107     (0)  
@@ -2599,7 +2581,7 @@ Hfo_w
                          Temperature (°C)  =  25.00
                   Electrical balance (eq)  =  -6.970e-05
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.03
-                               Iterations  =  22
+                               Iterations  =  23
                                   Total H  = 1.110123e+02
                                   Total O  = 5.580615e+01
 
@@ -2624,7 +2606,6 @@ N(5)          1.000e-01
    NO3-            1.000e-01   7.534e-02    -1.000    -1.123    -0.123     29.77
 Na            9.973e-02
    Na+             9.973e-02   7.830e-02    -1.001    -1.106    -0.105     -1.09
-   NaOH            4.340e-20   4.441e-20   -19.362   -19.352     0.010     (0)  
 O(0)          1.438e-06
    O2              7.189e-07   7.357e-07    -6.143    -6.133     0.010     30.40
 Zn            9.698e-05
@@ -2762,7 +2743,6 @@ N(5)          1.000e-01
    NO3-            1.000e-01   7.534e-02    -1.000    -1.123    -0.123     29.77
 Na            9.975e-02
    Na+             9.975e-02   7.831e-02    -1.001    -1.106    -0.105     -1.09
-   NaOH            7.719e-20   7.899e-20   -19.112   -19.102     0.010     (0)  
 O(0)          1.035e-06
    O2              5.174e-07   5.295e-07    -6.286    -6.276     0.010     30.40
 Zn            9.549e-05
@@ -2892,15 +2872,14 @@ H(0)          0.000e+00
 N(-3)         0.000e+00
    NH4+            0.000e+00   0.000e+00   -53.741   -53.869    -0.128     18.15
    NH3             0.000e+00   0.000e+00   -56.874   -56.864     0.010     24.42
-N(0)          2.979e-07
-   N2              1.490e-07   1.524e-07    -6.827    -6.817     0.010     29.29
+N(0)          2.980e-07
+   N2              1.490e-07   1.525e-07    -6.827    -6.817     0.010     29.29
 N(3)          5.489e-13
-   NO2-            5.489e-13   4.135e-13   -12.260   -12.383    -0.123     25.24
+   NO2-            5.489e-13   4.136e-13   -12.260   -12.383    -0.123     25.24
 N(5)          1.000e-01
    NO3-            1.000e-01   7.534e-02    -1.000    -1.123    -0.123     29.77
 Na            9.976e-02
    Na+             9.976e-02   7.832e-02    -1.001    -1.106    -0.105     -1.09
-   NaOH            1.373e-19   1.405e-19   -18.862   -18.852     0.010     (0)  
 O(0)          7.447e-07
    O2              3.723e-07   3.810e-07    -6.429    -6.419     0.010     30.40
 Zn            9.374e-05
@@ -3038,7 +3017,6 @@ N(5)          1.000e-01
    NO3-            1.000e-01   7.534e-02    -1.000    -1.123    -0.123     29.77
 Na            9.978e-02
    Na+             9.978e-02   7.833e-02    -1.001    -1.106    -0.105     -1.09
-   NaOH            2.442e-19   2.499e-19   -18.612   -18.602     0.010     (0)  
 O(0)          5.358e-07
    O2              2.679e-07   2.741e-07    -6.572    -6.562     0.010     30.40
 Zn            9.075e-05
@@ -3168,15 +3146,14 @@ H(0)          0.000e+00
 N(-3)         0.000e+00
    NH4+            0.000e+00   0.000e+00   -54.169   -54.297    -0.128     18.15
    NH3             0.000e+00   0.000e+00   -56.801   -56.791     0.010     24.42
-N(0)          1.546e-07
-   N2              7.731e-08   7.911e-08    -7.112    -7.102     0.010     29.29
-N(3)          7.630e-13
-   NO2-            7.630e-13   5.749e-13   -12.117   -12.240    -0.123     25.24
+N(0)          1.547e-07
+   N2              7.733e-08   7.913e-08    -7.112    -7.102     0.010     29.29
+N(3)          7.631e-13
+   NO2-            7.631e-13   5.749e-13   -12.117   -12.240    -0.123     25.24
 N(5)          1.000e-01
    NO3-            1.000e-01   7.534e-02    -1.000    -1.123    -0.123     29.77
 Na            9.980e-02
    Na+             9.980e-02   7.835e-02    -1.001    -1.106    -0.105     -1.09
-   NaOH            4.343e-19   4.444e-19   -18.362   -18.352     0.010     (0)  
 O(0)          3.854e-07
    O2              1.927e-07   1.972e-07    -6.715    -6.705     0.010     30.40
 Zn            8.484e-05
@@ -3314,7 +3291,6 @@ N(5)          1.000e-01
    NO3-            1.000e-01   7.534e-02    -1.000    -1.123    -0.123     29.77
 Na            9.982e-02
    Na+             9.982e-02   7.837e-02    -1.001    -1.106    -0.105     -1.09
-   NaOH            7.725e-19   7.905e-19   -18.112   -18.102     0.010     (0)  
 O(0)          2.776e-07
    O2              1.388e-07   1.420e-07    -6.858    -6.848     0.010     30.40
 Zn            7.503e-05
@@ -3427,7 +3403,7 @@ Hfo_w
                          Temperature (°C)  =  25.00
                   Electrical balance (eq)  =  -2.512e-05
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.01
-                               Iterations  =  25
+                               Iterations  =  23
                                   Total H  = 1.110125e+02
                                   Total O  = 5.580627e+01
 
@@ -3442,19 +3418,18 @@ Hfo_w
 H(0)          0.000e+00
    H2              0.000e+00   0.000e+00   -42.706   -42.696     0.010     28.61
 N(-3)         0.000e+00
-   NH4+            0.000e+00   0.000e+00   -54.599   -54.727    -0.128     18.15
+   NH4+            0.000e+00   0.000e+00   -54.598   -54.727    -0.128     18.15
    NH3             0.000e+00   0.000e+00   -56.731   -56.721     0.010     24.42
-N(0)          7.992e-08
-   N2              3.996e-08   4.089e-08    -7.398    -7.388     0.010     29.29
+N(0)          7.993e-08
+   N2              3.997e-08   4.090e-08    -7.398    -7.388     0.010     29.29
 N(3)          1.060e-12
-   NO2-            1.060e-12   7.984e-13   -11.975   -12.098    -0.123     25.24
+   NO2-            1.060e-12   7.985e-13   -11.975   -12.098    -0.123     25.24
 N(5)          1.000e-01
    NO3-            1.000e-01   7.534e-02    -1.000    -1.123    -0.123     29.77
 Na            9.985e-02
    Na+             9.985e-02   7.839e-02    -1.001    -1.106    -0.105     -1.09
-   NaOH            1.374e-18   1.406e-18   -17.862   -17.852     0.010     (0)  
 O(0)          1.998e-07
-   O2              9.990e-08   1.022e-07    -7.000    -6.990     0.010     30.40
+   O2              9.989e-08   1.022e-07    -7.000    -6.990     0.010     30.40
 Zn            6.248e-05
    Zn+2            6.181e-05   2.325e-05    -4.209    -4.634    -0.425    -24.68
    ZnOH+           5.783e-07   4.517e-07    -6.238    -6.345    -0.107     (0)  
@@ -3565,7 +3540,7 @@ Hfo_w
                          Temperature (°C)  =  25.00
                   Electrical balance (eq)  =  -2.288e-05
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.01
-                               Iterations  =  23
+                               Iterations  =  26
                                   Total H  = 1.110126e+02
                                   Total O  = 5.580630e+01
 
@@ -3580,19 +3555,18 @@ Hfo_w
 H(0)          0.000e+00
    H2              0.000e+00   0.000e+00   -42.635   -42.625     0.010     28.61
 N(-3)         0.000e+00
-   NH4+            0.000e+00   0.000e+00   -54.812   -54.940    -0.128     18.15
+   NH4+            0.000e+00   0.000e+00   -54.813   -54.941    -0.128     18.15
    NH3             0.000e+00   0.000e+00   -56.695   -56.685     0.010     24.42
-N(0)          5.759e-08
-   N2              2.879e-08   2.947e-08    -7.541    -7.531     0.010     29.29
-N(3)          1.250e-12
-   NO2-            1.250e-12   9.414e-13   -11.903   -12.026    -0.123     25.24
+N(0)          5.752e-08
+   N2              2.876e-08   2.943e-08    -7.541    -7.531     0.010     29.29
+N(3)          1.249e-12
+   NO2-            1.249e-12   9.412e-13   -11.903   -12.026    -0.123     25.24
 N(5)          1.000e-01
    NO3-            1.000e-01   7.534e-02    -1.000    -1.123    -0.123     29.77
 Na            9.988e-02
    Na+             9.988e-02   7.841e-02    -1.001    -1.106    -0.105     -1.09
-   NaOH            2.444e-18   2.501e-18   -17.612   -17.602     0.010     (0)  
-O(0)          1.437e-07
-   O2              7.186e-08   7.353e-08    -7.144    -7.134     0.010     30.40
+O(0)          1.438e-07
+   O2              7.189e-08   7.357e-08    -7.143    -7.133     0.010     30.40
 Zn            4.944e-05
    Zn+2            4.841e-05   1.821e-05    -4.315    -4.740    -0.425    -24.68
    ZnOH+           8.055e-07   6.292e-07    -6.094    -6.201    -0.107     (0)  
@@ -3607,8 +3581,8 @@ Zn            4.944e-05
   Fix_H+           -7.50     -7.50    0.00  H+
   H2(g)           -39.52    -42.62   -3.10  H2
   H2O(g)           -1.50     -0.00    1.50  H2O
-  N2(g)            -4.35     -7.53   -3.18  N2
-  NH3(g)          -58.48    -56.68    1.80  NH3
+  N2(g)            -4.36     -7.53   -3.18  N2
+  NH3(g)          -58.48    -56.69    1.80  NH3
   O2(g)            -4.24     -7.13   -2.89  O2
   Zn(OH)2(e)       -1.24     10.26   11.50  Zn(OH)2
 
@@ -3691,7 +3665,7 @@ Hfo_w
 ----------------------------Description of solution----------------------------
 
                                        pH  =   7.750      Charge balance
-                                       pe  =  11.952      Adjusted to redox equilibrium
+                                       pe  =  11.951      Adjusted to redox equilibrium
       Specific Conductance (µS/cm,  25°C)  = 9914
                           Density (g/cm³)  =   1.00265
                                Volume (L)  =   1.00583
@@ -3703,7 +3677,7 @@ Hfo_w
                          Temperature (°C)  =  25.00
                   Electrical balance (eq)  =  -2.080e-05
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.01
-                               Iterations  =  25
+                               Iterations  =  23
                                   Total H  = 1.110126e+02
                                   Total O  = 5.580632e+01
 
@@ -3718,19 +3692,18 @@ Hfo_w
 H(0)          0.000e+00
    H2              0.000e+00   0.000e+00   -42.563   -42.553     0.010     28.61
 N(-3)         0.000e+00
-   NH4+            0.000e+00   0.000e+00   -55.027   -55.155    -0.128     18.15
-   NH3             0.000e+00   0.000e+00   -56.659   -56.649     0.010     24.42
-N(0)          4.139e-08
-   N2              2.070e-08   2.118e-08    -7.684    -7.674     0.010     29.29
-N(3)          1.473e-12
-   NO2-            1.473e-12   1.109e-12   -11.832   -11.955    -0.123     25.24
+   NH4+            0.000e+00   0.000e+00   -55.025   -55.153    -0.128     18.15
+   NH3             0.000e+00   0.000e+00   -56.657   -56.647     0.010     24.42
+N(0)          4.165e-08
+   N2              2.082e-08   2.131e-08    -7.681    -7.671     0.010     29.29
+N(3)          1.474e-12
+   NO2-            1.474e-12   1.111e-12   -11.831   -11.954    -0.123     25.24
 N(5)          1.000e-01
    NO3-            1.000e-01   7.534e-02    -1.000    -1.123    -0.123     29.77
 Na            9.991e-02
    Na+             9.991e-02   7.844e-02    -1.000    -1.105    -0.105     -1.09
-   NaOH            4.348e-18   4.449e-18   -17.362   -17.352     0.010     (0)  
-O(0)          1.035e-07
-   O2              5.174e-08   5.295e-08    -7.286    -7.276     0.010     30.40
+O(0)          1.032e-07
+   O2              5.162e-08   5.282e-08    -7.287    -7.277     0.010     30.40
 Zn            3.752e-05
    Zn+2            3.594e-05   1.352e-05    -4.444    -4.869    -0.425    -24.68
    ZnOH+           1.063e-06   8.307e-07    -5.973    -6.081    -0.107     (0)  
@@ -3746,7 +3719,7 @@ Zn            3.752e-05
   H2(g)           -39.45    -42.55   -3.10  H2
   H2O(g)           -1.50     -0.00    1.50  H2O
   N2(g)            -4.50     -7.67   -3.18  N2
-  NH3(g)          -58.45    -56.65    1.80  NH3
+  NH3(g)          -58.44    -56.65    1.80  NH3
   O2(g)            -4.38     -7.28   -2.89  O2
   Zn(OH)2(e)       -0.87     10.63   11.50  Zn(OH)2
 
@@ -3841,7 +3814,7 @@ Hfo_w
                          Temperature (°C)  =  25.00
                   Electrical balance (eq)  =  -1.854e-05
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.01
-                               Iterations  =  24
+                               Iterations  =  25
                                   Total H  = 1.110127e+02
                                   Total O  = 5.580635e+01
 
@@ -3866,9 +3839,8 @@ N(5)          1.000e-01
    NO3-            1.000e-01   7.534e-02    -1.000    -1.123    -0.123     29.77
 Na            9.993e-02
    Na+             9.993e-02   7.845e-02    -1.000    -1.105    -0.105     -1.09
-   NaOH            7.734e-18   7.914e-18   -17.112   -17.102     0.010     (0)  
-O(0)          7.447e-08
-   O2              3.724e-08   3.810e-08    -7.429    -7.419     0.010     30.40
+O(0)          7.448e-08
+   O2              3.724e-08   3.811e-08    -7.429    -7.419     0.010     30.40
 Zn            2.762e-05
    Zn+2            2.514e-05   9.458e-06    -4.600    -5.024    -0.425    -24.68
    ZnOH+           1.323e-06   1.033e-06    -5.878    -5.986    -0.107     (0)  
diff --git a/ex8.sel b/ex8.sel
index 0ddfff4f..880c923a 100644
--- a/ex8.sel
+++ b/ex8.sel
@@ -1,5 +1,5 @@
          sim	       state	        soln	      dist_x	        time	        step	          pH	          pe	    reaction	        temp	         Alk	          mu	    mass_H2O	      charge	     pct_err	      m_Zn+2	 m_Hfo_wOZn+	 m_Hfo_sOZn+	
-           5	       react	           1	         -99	           0	           1	           5	     15.0946	         -99	      25.000	-1.21142e-05	   0.0999427	    0.999998	-0.000112255	  -0.0561601	  9.9667e-08	  1.3174e-11	  3.1450e-10	
+           5	       react	           1	         -99	           0	           1	           5	     15.0946	         -99	      25.000	-1.21142e-05	   0.0999427	    0.999998	-0.000112255	    -0.05616	  9.9667e-08	  1.3174e-11	  3.1450e-10	
            6	       react	           1	         -99	           0	           1	        5.25	     14.8088	         -99	      25.000	-6.81073e-06	   0.0999508	    0.999998	-9.66739e-05	  -0.0483609	  9.9094e-08	  3.6062e-11	  8.6083e-10	
            7	       react	           1	         -99	           0	           1	         5.5	     14.5231	         -99	      25.000	 -3.8271e-06	   0.0999584	    0.999998	-8.21358e-05	  -0.0410851	  9.7570e-08	  9.7072e-11	  2.3165e-09	
            8	       react	           1	         -99	           0	           1	        5.75	     14.2374	         -99	      25.000	-2.14703e-06	   0.0999652	    0.999999	-6.88825e-05	  -0.0344533	  9.3666e-08	  2.5380e-10	  6.0522e-09	
@@ -23,5 +23,5 @@
           28	       react	           2	         -99	           0	           1	           7	     12.8088	         -99	      25.000	  4.7235e-07	     0.10006	           1	-2.81879e-05	  -0.0140959	  7.4599e-05	  2.0021e-05	  4.9534e-06	
           29	       react	           2	         -99	           0	           1	        7.25	     12.5231	         -99	      25.000	 9.25371e-07	    0.100049	           1	-2.51184e-05	  -0.0125608	  6.1808e-05	  3.2551e-05	  4.9732e-06	
           30	       react	           2	         -99	           0	           1	         7.5	     12.2374	         -99	      25.000	 1.63108e-06	    0.100037	           1	-2.28778e-05	  -0.0114402	  4.8410e-05	  4.5580e-05	  4.9823e-06	
-          31	       react	           2	         -99	           0	           1	        7.75	     11.9517	         -99	      25.000	 2.83165e-06	    0.100026	           1	-2.08025e-05	  -0.0104023	  3.5937e-05	  5.7490e-05	  4.9870e-06	
+          31	       react	           2	         -99	           0	           1	        7.75	     11.9514	         -99	      25.000	 2.83165e-06	    0.100026	           1	-2.08025e-05	  -0.0104023	  3.5937e-05	  5.7490e-05	  4.9870e-06	
           32	       react	           2	         -99	           0	           1	           8	      11.666	         -99	      25.000	 4.94809e-06	    0.100017	           1	-1.85413e-05	 -0.00927139	  2.5143e-05	  6.7388e-05	  4.9897e-06	
diff --git a/ex9.out b/ex9.out
index 349afdd3..38a8cab1 100644
--- a/ex9.out
+++ b/ex9.out
@@ -214,7 +214,6 @@ H(0)          0.000e+00
    H2              0.000e+00   0.000e+00   -44.410   -44.409     0.001     28.61
 Na            1.000e-02
    Na+             1.000e-02   9.022e-03    -2.000    -2.045    -0.045     -1.38
-   NaOH            9.106e-20   9.128e-20   -19.041   -19.040     0.001     (0)  
 O(0)          5.465e-04
    O2              2.732e-04   2.739e-04    -3.563    -3.562     0.001     30.40
 
@@ -280,7 +279,7 @@ O2(g)            -0.67    -3.56     -2.89    1.000e+01   1.000e+01  -2.669e-07
                        Mass of water (kg)  =   1.000e+00
                  Total alkalinity (eq/kg)  =   1.298e-06
                          Temperature (°C)  =  25.00
-                  Electrical balance (eq)  =   8.244e-16
+                  Electrical balance (eq)  =   8.209e-16
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
                                Iterations  = 208 (195 overall)
                                   Total H  = 1.110124e+02
@@ -320,7 +319,6 @@ H(0)          0.000e+00
    H2              0.000e+00   0.000e+00   -44.410   -44.409     0.001     28.61
 Na            1.000e-02
    Na+             1.000e-02   9.022e-03    -2.000    -2.045    -0.045     -1.38
-   NaOH            1.010e-20   1.012e-20   -19.996   -19.995     0.001     (0)  
 O(0)          5.465e-04
    O2              2.732e-04   2.739e-04    -3.563    -3.562     0.001     30.40
 
@@ -381,7 +379,7 @@ O2(g)            -0.67    -3.56     -2.89    1.000e+01   1.000e+01  -1.858e-07
                        Mass of water (kg)  =   1.000e+00
                  Total alkalinity (eq/kg)  =   2.041e-06
                          Temperature (°C)  =  25.00
-                  Electrical balance (eq)  =   8.307e-16
+                  Electrical balance (eq)  =   8.134e-16
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
                                Iterations  =  27
                                   Total H  = 1.110124e+02
@@ -421,7 +419,6 @@ H(0)          0.000e+00
    H2              0.000e+00   0.000e+00   -44.410   -44.409     0.001     28.61
 Na            1.000e-02
    Na+             1.000e-02   9.022e-03    -2.000    -2.045    -0.045     -1.38
-   NaOH            5.838e-21   5.852e-21   -20.234   -20.233     0.001     (0)  
 O(0)          5.465e-04
    O2              2.732e-04   2.739e-04    -3.563    -3.562     0.001     30.40
 
@@ -482,7 +479,7 @@ O2(g)            -0.67    -3.56     -2.89    1.000e+01   1.000e+01  -4.073e-07
                        Mass of water (kg)  =   1.000e+00
                  Total alkalinity (eq/kg)  =   3.670e-06
                          Temperature (°C)  =  25.00
-                  Electrical balance (eq)  =   9.165e-16
+                  Electrical balance (eq)  =   9.043e-16
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
                                Iterations  =  67
                                   Total H  = 1.110124e+02
@@ -522,7 +519,6 @@ H(0)          0.000e+00
    H2              0.000e+00   0.000e+00   -44.410   -44.409     0.001     28.61
 Na            1.000e-02
    Na+             1.000e-02   9.022e-03    -2.000    -2.045    -0.045     -1.38
-   NaOH            3.029e-21   3.036e-21   -20.519   -20.518     0.001     (0)  
 O(0)          5.465e-04
    O2              2.732e-04   2.739e-04    -3.563    -3.562     0.001     30.40
 
@@ -583,7 +579,7 @@ O2(g)            -0.67    -3.56     -2.89    1.000e+01   1.000e+01  -4.928e-07
                        Mass of water (kg)  =   1.000e+00
                  Total alkalinity (eq/kg)  =   5.641e-06
                          Temperature (°C)  =  25.00
-                  Electrical balance (eq)  =   6.899e-15
+                  Electrical balance (eq)  =   6.887e-15
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
                                Iterations  =  26
                                   Total H  = 1.110124e+02
@@ -623,7 +619,6 @@ H(0)          0.000e+00
    H2              0.000e+00   0.000e+00   -44.410   -44.409     0.001     28.61
 Na            1.000e-02
    Na+             1.000e-02   9.022e-03    -2.000    -2.045    -0.045     -1.38
-   NaOH            1.921e-21   1.926e-21   -20.716   -20.715     0.001     (0)  
 O(0)          5.465e-04
    O2              2.732e-04   2.739e-04    -3.563    -3.562     0.001     30.40
 
@@ -684,7 +679,7 @@ O2(g)            -0.67    -3.56     -2.89    1.000e+01   1.000e+01  -4.731e-07
                        Mass of water (kg)  =   1.000e+00
                  Total alkalinity (eq/kg)  =   7.533e-06
                          Temperature (°C)  =  25.00
-                  Electrical balance (eq)  =   6.912e-15
+                  Electrical balance (eq)  =   6.899e-15
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
                                Iterations  =  24
                                   Total H  = 1.110124e+02
@@ -724,7 +719,6 @@ H(0)          0.000e+00
    H2              0.000e+00   0.000e+00   -44.410   -44.409     0.001     28.61
 Na            1.000e-02
    Na+             1.000e-02   9.022e-03    -2.000    -2.045    -0.045     -1.38
-   NaOH            1.426e-21   1.430e-21   -20.846   -20.845     0.001     (0)  
 O(0)          5.465e-04
    O2              2.732e-04   2.739e-04    -3.563    -3.562     0.001     30.40
 
@@ -785,7 +779,7 @@ O2(g)            -0.67    -3.56     -2.89    1.000e+01   1.000e+01  -6.071e-07
                        Mass of water (kg)  =   1.000e+00
                  Total alkalinity (eq/kg)  =   9.960e-06
                          Temperature (°C)  =  25.00
-                  Electrical balance (eq)  =   6.927e-15
+                  Electrical balance (eq)  =   6.911e-15
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
                                Iterations  =  24
                                   Total H  = 1.110124e+02
@@ -825,7 +819,6 @@ H(0)          0.000e+00
    H2              0.000e+00   0.000e+00   -44.410   -44.409     0.001     28.61
 Na            1.000e-02
    Na+             1.000e-02   9.022e-03    -2.000    -2.045    -0.045     -1.38
-   NaOH            1.076e-21   1.079e-21   -20.968   -20.967     0.001     (0)  
 O(0)          5.465e-04
    O2              2.732e-04   2.739e-04    -3.563    -3.562     0.001     30.40
 
@@ -886,7 +879,7 @@ O2(g)            -0.67    -3.56     -2.89    1.000e+01   1.000e+01  -6.211e-07
                        Mass of water (kg)  =   1.000e+00
                  Total alkalinity (eq/kg)  =   1.244e-05
                          Temperature (°C)  =  25.00
-                  Electrical balance (eq)  =   6.924e-15
+                  Electrical balance (eq)  =   6.909e-15
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
                                Iterations  =  23
                                   Total H  = 1.110124e+02
@@ -926,7 +919,6 @@ H(0)          0.000e+00
    H2              0.000e+00   0.000e+00   -44.410   -44.409     0.001     28.61
 Na            1.000e-02
    Na+             1.000e-02   9.022e-03    -2.000    -2.045    -0.045     -1.38
-   NaOH            8.626e-22   8.647e-22   -21.064   -21.063     0.001     (0)  
 O(0)          5.465e-04
    O2              2.732e-04   2.739e-04    -3.563    -3.562     0.001     30.40
 
@@ -987,7 +979,7 @@ O2(g)            -0.67    -3.56     -2.89    1.000e+01   1.000e+01  -7.790e-07
                        Mass of water (kg)  =   1.000e+00
                  Total alkalinity (eq/kg)  =   1.556e-05
                          Temperature (°C)  =  25.00
-                  Electrical balance (eq)  =   6.927e-15
+                  Electrical balance (eq)  =   6.909e-15
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
                                Iterations  =  23
                                   Total H  = 1.110124e+02
@@ -1027,7 +1019,6 @@ H(0)          0.000e+00
    H2              0.000e+00   0.000e+00   -44.410   -44.409     0.001     28.61
 Na            1.000e-02
    Na+             1.000e-02   9.022e-03    -2.000    -2.045    -0.045     -1.38
-   NaOH            6.933e-22   6.949e-22   -21.159   -21.158     0.001     (0)  
 O(0)          5.465e-04
    O2              2.732e-04   2.739e-04    -3.563    -3.562     0.001     30.40
 
@@ -1088,7 +1079,7 @@ O2(g)            -0.67    -3.56     -2.89    1.000e+01   1.000e+01  -5.440e-07
                        Mass of water (kg)  =   1.000e+00
                  Total alkalinity (eq/kg)  =   1.774e-05
                          Temperature (°C)  =  25.00
-                  Electrical balance (eq)  =   5.316e-14
+                  Electrical balance (eq)  =   5.315e-14
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
                                Iterations  =  20
                                   Total H  = 1.110124e+02
@@ -1128,7 +1119,6 @@ H(0)          0.000e+00
    H2              0.000e+00   0.000e+00   -44.410   -44.409     0.001     28.61
 Na            1.000e-02
    Na+             1.000e-02   9.022e-03    -2.000    -2.045    -0.045     -1.38
-   NaOH            6.109e-22   6.124e-22   -21.214   -21.213     0.001     (0)  
 O(0)          5.465e-04
    O2              2.732e-04   2.739e-04    -3.563    -3.562     0.001     30.40
 
@@ -1189,7 +1179,7 @@ O2(g)            -0.67    -3.56     -2.89    1.000e+01   1.000e+01  -4.315e-07
                        Mass of water (kg)  =   1.000e+00
                  Total alkalinity (eq/kg)  =   1.946e-05
                          Temperature (°C)  =  25.00
-                  Electrical balance (eq)  =   5.627e-14
+                  Electrical balance (eq)  =   5.625e-14
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
                                Iterations  =  20
                                   Total H  = 1.110124e+02
@@ -1229,7 +1219,6 @@ H(0)          0.000e+00
    H2              0.000e+00   0.000e+00   -44.410   -44.409     0.001     28.61
 Na            1.000e-02
    Na+             1.000e-02   9.022e-03    -2.000    -2.045    -0.045     -1.38
-   NaOH            5.589e-22   5.602e-22   -21.253   -21.252     0.001     (0)  
 O(0)          5.465e-04
    O2              2.732e-04   2.739e-04    -3.563    -3.562     0.001     30.40
 
@@ -1290,7 +1279,7 @@ O2(g)            -0.67    -3.56     -2.89    1.000e+01   1.000e+01  -3.633e-07
                        Mass of water (kg)  =   1.000e+00
                  Total alkalinity (eq/kg)  =   2.091e-05
                          Temperature (°C)  =  25.00
-                  Electrical balance (eq)  =   5.669e-14
+                  Electrical balance (eq)  =   5.667e-14
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
                                Iterations  =  20
                                   Total H  = 1.110124e+02
@@ -1330,7 +1319,6 @@ H(0)          0.000e+00
    H2              0.000e+00   0.000e+00   -44.410   -44.409     0.001     28.61
 Na            1.000e-02
    Na+             1.000e-02   9.022e-03    -2.000    -2.045    -0.045     -1.38
-   NaOH            5.218e-22   5.230e-22   -21.283   -21.281     0.001     (0)  
 O(0)          5.465e-04
    O2              2.732e-04   2.739e-04    -3.563    -3.562     0.001     30.40
 

From c155685f6393b3cd780a56e72651eb79ea5f4bc1 Mon Sep 17 00:00:00 2001
From: Darth Vader <darth@empire.com>
Date: Tue, 24 Sep 2024 22:02:30 +0000
Subject: [PATCH 212/384] Squashed 'phreeqcpp/' changes from fdc0bb5..e317dd0

e317dd0 Guarded case with no points in curves for log axes. Added bad_graph test case.

git-subtree-dir: phreeqcpp
git-subtree-split: e317dd0e41bbfd18abd2255ab5f2cf3933cd4c69
---
 Form1.h | 61 ++++++++++++++++++++++++++++++++++++++++++++-------------
 1 file changed, 47 insertions(+), 14 deletions(-)

diff --git a/Form1.h b/Form1.h
index 6a17674a..77cb90f9 100644
--- a/Form1.h
+++ b/Form1.h
@@ -969,38 +969,71 @@ namespace zdg_ui2 {
 						if ((fabs(chart->Get_axis_scale_x()[1] - NA) < 1e-3) && zg1->GraphPane->XAxis->Type == AxisType::Log)
 						{
 							double max = -1e99;
-							for  (int i = 0; i < zg1->GraphPane->CurveList->Count; i++)
+							for (int i = 0; i < zg1->GraphPane->CurveList->Count; i++)
 							{
-								if (Curves[i]->Get_x()[Curves[i]->Get_x().size() - 1] > max)
-									max = Curves[i]->Get_x()[Curves[i]->Get_x().size() - 1];
+								if (Curves[i]->Get_x().size() > 0)
+								{
+									if (Curves[i]->Get_x()[Curves[i]->Get_x().size() - 1] > max)
+										max = Curves[i]->Get_x()[Curves[i]->Get_x().size() - 1];
+								}
+							}
+							if (max > 0)
+							{
+								max += pow(10.0, log10(max / 3));
+							}
+							else
+							{
+								zg1->GraphPane->XAxis->Scale->Min = 0;
+								max = zg1->GraphPane->XAxis->Scale->Min + 1.0;
 							}
-							max += pow(10.0, log10(max / 3));
 							zg1->GraphPane->XAxis->Scale->Max = max;
 						}
 						if ((fabs(chart->Get_axis_scale_y()[1] - NA) < 1e-3) && zg1->GraphPane->YAxis->Type == AxisType::Log)
 						{
 							double max = -1e99;
-							for  (int i = 0; i < zg1->GraphPane->CurveList->Count; i++)
+							for (int i = 0; i < zg1->GraphPane->CurveList->Count; i++)
 							{
-								curve =  (LineItem ^) zg1->GraphPane->CurveList[i];
+								curve = (LineItem^)zg1->GraphPane->CurveList[i];
 								if (curve->IsY2Axis) continue;
-								if (Curves[i]->Get_y()[Curves[i]->Get_y().size() - 1] > max)
-									max = Curves[i]->Get_y()[Curves[i]->Get_y().size() - 1];
+								if (Curves[i]->Get_y().size() > 0)
+								{
+									if (Curves[i]->Get_y()[Curves[i]->Get_y().size() - 1] > max)
+										max = Curves[i]->Get_y()[Curves[i]->Get_y().size() - 1];
+								}
+							}
+							if (max > 0)
+							{
+								max += pow(10.0, log10(max / 3));
+							}
+							else
+							{
+								zg1->GraphPane->YAxis->Scale->Min = 0;
+								max = zg1->GraphPane->YAxis->Scale->Min + 1.0;
 							}
-							max += pow(10.0, log10(max / 3));
 							zg1->GraphPane->YAxis->Scale->Max = max;
 						}
 						if ((fabs(chart->Get_axis_scale_y2()[1] - NA) < 1e-3) && zg1->GraphPane->Y2Axis->Type == AxisType::Log)
 						{
 							double max = -1e99;
-							for  (int i = 0; i < zg1->GraphPane->CurveList->Count; i++)
+							for (int i = 0; i < zg1->GraphPane->CurveList->Count; i++)
 							{
-								curve =  (LineItem ^) zg1->GraphPane->CurveList[i];
+								curve = (LineItem^)zg1->GraphPane->CurveList[i];
 								if (!curve->IsY2Axis) continue;
-								if (Curves[i]->Get_y()[Curves[i]->Get_y().size() - 1] > max)
-									max = Curves[i]->Get_y()[Curves[i]->Get_y().size() - 1];
+								if (Curves[i]->Get_y().size() > 0)
+								{
+									if (Curves[i]->Get_y()[Curves[i]->Get_y().size() - 1] > max)
+										max = Curves[i]->Get_y()[Curves[i]->Get_y().size() - 1];
+								}
+							}
+							if (max > 0.0)
+							{
+								max += pow(10.0, log10(max / 3));
+							}
+							else
+							{
+								zg1->GraphPane->Y2Axis->Scale->Min = 0;
+								max = zg1->GraphPane->Y2Axis->Scale->Min + 1.0;
 							}
-							max += pow(10.0, log10(max / 3));
 							zg1->GraphPane->Y2Axis->Scale->Max = max;
 						}
 						zg1->AxisChange();

From b537589773f4819fe97ff8e5322bcd38c54b63f7 Mon Sep 17 00:00:00 2001
From: Darth Vader <darth@empire.com>
Date: Tue, 8 Oct 2024 20:04:33 +0000
Subject: [PATCH 213/384] Squashed 'phreeqcpp/' changes from e317dd0..7c7fafd

7c7fafd Merge pull request #78 from dlparkhurst/mix_error
eb0591c Merge pull request #74 from mwtoews/fix-typos
334df5e Tony's fix in heat transport
bf897a2 Marked old error in mix. Updated test case.
58566a6 Fix ah2o in adding a solution. Fixed bad_graph database.
75effd0 Merge branch 'viscosity' into mix_error
f4708df account for water mass in addition to mixing fractions
70954c6 mixing by water mass times mixing fraction
84b59ab Fix typos

git-subtree-dir: phreeqcpp
git-subtree-split: 7c7fafd686d7c41753132a978a1d55d4d25b601b
---
 Form1.h             |  2 +-
 Makefile.old        |  2 +-
 PBasic.cpp          |  8 ++---
 Phreeqc.cpp         |  2 +-
 Solution.cxx        |  2 +-
 cl1.cpp             |  2 +-
 cl1mp.cpp           |  2 +-
 common/Parser.h     |  2 +-
 common/Utils.cxx    |  2 +-
 cvode.cpp           |  8 ++---
 global_structures.h |  4 +--
 input.cpp           |  2 +-
 inverse.cpp         |  2 +-
 mainsubs.cpp        |  2 +-
 model.cpp           |  2 +-
 nvector_serial.cpp  |  2 +-
 nvector_serial.h    |  2 +-
 pitzer.cpp          |  2 +-
 prep.cpp            |  4 +--
 read.cpp            |  4 +--
 sit.cpp             |  2 +-
 step.cpp            | 83 +++++++++++++++++++++++++++++++++++++++++++--
 structures.cpp      |  4 +--
 tally.cpp           |  6 ++--
 tidy.cpp            |  2 +-
 transport.cpp       | 25 ++++++++------
 utilities.cpp       |  2 +-
 27 files changed, 131 insertions(+), 51 deletions(-)

diff --git a/Form1.h b/Form1.h
index 77cb90f9..df07557a 100644
--- a/Form1.h
+++ b/Form1.h
@@ -673,7 +673,7 @@ namespace zdg_ui2 {
 			// Respond to a Zoom Event
 			void MyZoomEvent( ZedGraphControl ^control, ZoomState ^oldState, ZoomState ^newState )
 			{
-				// Here we get notification everytime the user zooms
+				// Here we get notification every time the user zooms
 			}
 			void SetChartOptions( System::Object ^sender, System::EventArgs ^e )
 			{
diff --git a/Makefile.old b/Makefile.old
index c0b66adb..02aa81b4 100644
--- a/Makefile.old
+++ b/Makefile.old
@@ -4,7 +4,7 @@
 #	    Release
 #           Debug
 #
-# Serial verisons:   Release Debug
+# Serial versions:   Release Debug
 #
 # Makefile sets CFG variable, cd's to appropriate directory, runs Makefile recursively
 # Recursive make sets appropriate compiler, objects, options, libraries, and compiles PHREEQC
diff --git a/PBasic.cpp b/PBasic.cpp
index 0b7b68dc..6fb6f1a0 100644
--- a/PBasic.cpp
+++ b/PBasic.cpp
@@ -2441,8 +2441,8 @@ factor(struct LOC_exec * LINK)
 		require(tokcomma, LINK);
 		varrec* area_varrec = LINK->t->UU.vp;
 		if (LINK->t->kind != tokvar || area_varrec->stringvar != 0)
-			snerr(": Missing or wrong type area varaiable.");
-		// varaiable for thickness
+			snerr(": Missing or wrong type area variable.");
+		// variable for thickness
 		LINK->t = LINK->t->next;
 		require(tokcomma, LINK);
 		varrec* thickness_varrec = LINK->t->UU.vp;
@@ -5595,7 +5595,7 @@ cmdput(struct LOC_exec *LINK)
 	/* get parentheses */
 	require(toklp, LINK);
 
-	/* get first argumen */
+	/* get first argument */
 	double value = realexpr(LINK);
 
 	for (;;)
@@ -5628,7 +5628,7 @@ cmdput_(struct LOC_exec* LINK)
 	/* get parentheses */
 	require(toklp, LINK);
 
-	/* get first argumen */
+	/* get first argument */
 	char* str = strexpr(LINK);
 	std::string s_value = str;
 	PhreeqcPtr->PHRQ_free(str);
diff --git a/Phreeqc.cpp b/Phreeqc.cpp
index 25d903af..672b22d2 100644
--- a/Phreeqc.cpp
+++ b/Phreeqc.cpp
@@ -1966,7 +1966,7 @@ Phreeqc::InternalCopy(const Phreeqc* pSrc)
 	//count_tally_table_rows  = 0;
 
 	/* transport.cpp ------------------------------- */
-	/* storage is created and freed in tranport.cpp */
+	/* storage is created and freed in transport.cpp */
 	sol_D = NULL;
 	sol_D_dbg = NULL;
 	J_ij = NULL;
diff --git a/Solution.cxx b/Solution.cxx
index a326adf5..9bf4a56e 100644
--- a/Solution.cxx
+++ b/Solution.cxx
@@ -1409,7 +1409,7 @@ cxxSolution::add(const cxxSolution & addee, LDBLE extensive)
 	this->ph = f1 * this->ph + f2 * addee.ph;
 	this->pe = f1 * this->pe + f2 * addee.pe;
 	this->mu = f1 * this->mu + f2 * addee.mu;
-	this->ah2o = f1 * this->mu + f2 * addee.ah2o;
+	this->ah2o = f1 * this->ah2o + f2 * addee.ah2o;
 	this->total_h += addee.total_h * extensive;
 	this->total_o += addee.total_o * extensive;
 	this->cb += addee.cb * extensive;
diff --git a/cl1.cpp b/cl1.cpp
index 22a748e5..e3d83170 100644
--- a/cl1.cpp
+++ b/cl1.cpp
@@ -460,7 +460,7 @@ cl1(int k, int l, int m, int n,
 #endif
 	if (kk < 0)
 	{
-/* no positive value found in L340 or bypass intermediate verticies */
+/* no positive value found in L340 or bypass intermediate vertices */
 		*l_kode = 2;
 		goto L590;
 	}
diff --git a/cl1mp.cpp b/cl1mp.cpp
index 79767406..c9d1a8ad 100644
--- a/cl1mp.cpp
+++ b/cl1mp.cpp
@@ -603,7 +603,7 @@ cl1mp(int k, int l, int m, int n,
 #endif
 	if (kk < 0)
 	{
-/* no positive value found in L340 or bypass intermediate verticies */
+/* no positive value found in L340 or bypass intermediate vertices */
 		*kode = 2;
 		goto L590;
 	}
diff --git a/common/Parser.h b/common/Parser.h
index ac6620bc..d3a11c58 100644
--- a/common/Parser.h
+++ b/common/Parser.h
@@ -83,7 +83,7 @@ class CParser: public PHRQ_base
 
                 Arguments:
                         string        Input, character string used in printing error message
-                        allow_empty   Input, True or false, if a blank line is accepable
+                        allow_empty   Input, True or false, if a blank line is acceptable
                                       if false, another line is read
                         allow_eof     Input, True or false, if EOF is acceptable
                         allow_keyword Input, True or false, if a keyword is acceptable
diff --git a/common/Utils.cxx b/common/Utils.cxx
index b2585a56..06034668 100644
--- a/common/Utils.cxx
+++ b/common/Utils.cxx
@@ -155,7 +155,7 @@ Utilities::convert_time(double t, std::string in, std::string out)
 	{
 		t = t * 3600. * 24. * 365.25;
 	}
-	// convert to ouput units
+	// convert to output units
 	if (out.substr(0,1) == "m")
 	{
 		t = t / 60.;
diff --git a/cvode.cpp b/cvode.cpp
index 509412aa..f273c7a8 100644
--- a/cvode.cpp
+++ b/cvode.cpp
@@ -1672,7 +1672,7 @@ CVEwtSet(CVodeMem cv_mem, N_Vector ycur)
 
 /*********************** CVEwtSetSS *********************************
 
- This routine sets ewt as decribed above in the case tol_type = SS.
+ This routine sets ewt as described above in the case tol_type = SS.
  It tests for non-positive components before inverting. CVEwtSetSS
  returns TRUE if ewt is successfully set to a positive vector
  and FALSE otherwise. In the latter case, ewt is considered
@@ -1698,7 +1698,7 @@ CVEwtSetSS(CVodeMem cv_mem, N_Vector ycur)
 
 /*********************** CVEwtSetSV *********************************
 
- This routine sets ewt as decribed above in the case tol_type = SV.
+ This routine sets ewt as described above in the case tol_type = SV.
  It tests for non-positive components before inverting. CVEwtSetSV
  returns TRUE if ewt is successfully set to a positive vector
  and FALSE otherwise. In the latter case, ewt is considered
@@ -3249,7 +3249,7 @@ static void
 CVSetEta(CVodeMem cv_mem)
 {
 
-	/* If eta below the threshhold THRESH, reject a change of step size */
+	/* If eta below the threshold THRESH, reject a change of step size */
 	if (eta < THRESH)
 	{
 		eta = ONE;
@@ -3320,7 +3320,7 @@ CVComputeEtaqp1(CVodeMem cv_mem)
  corresponding value of q.  If there is a tie, the preference
  order is to (1) keep the same order, then (2) decrease the order,
  and finally (3) increase the order.  If the maximum eta value
- is below the threshhold THRESH, the order is kept unchanged and
+ is below the threshold THRESH, the order is kept unchanged and
  eta is set to 1.
 
 ******************************************************************/
diff --git a/global_structures.h b/global_structures.h
index 9eba4493..2fa43bd4 100644
--- a/global_structures.h
+++ b/global_structures.h
@@ -109,7 +109,7 @@
 #define TRANSPORT		 8
 #define PHAST		     9
 
-/* constaints in mass balance */
+/* constants in mass balance */
 #define EITHER 0
 #define DISSOLVE 1
 #define PRECIPITATE -1
@@ -981,7 +981,7 @@ public:
 		alk = 0;
 		// default gfw for species
 		gfw = 1;
-		// formula from which to calcuate gfw
+		// formula from which to calculate gfw
 		gfw_formula = NULL;
 		// pointer to unknown structure
 		unknown = NULL;
diff --git a/input.cpp b/input.cpp
index 7235f4ef..1614f797 100644
--- a/input.cpp
+++ b/input.cpp
@@ -55,7 +55,7 @@ check_line_impl(const char *string, int allow_empty, int allow_eof,
  *
  *   Arguments:
  *      string        Input, character string used in printing error message
- *      allow_empty   Input, True or false, if a blank line is accepable
+ *      allow_empty   Input, True or false, if a blank line is acceptable
  *                       if false, another line is read
  *      allow_eof     Input, True or false, if EOF is acceptable
  *      allow_keyword Input, True or false, if a keyword is acceptable
diff --git a/inverse.cpp b/inverse.cpp
index 9e5c1ccb..8f4a6612 100644
--- a/inverse.cpp
+++ b/inverse.cpp
@@ -74,7 +74,7 @@ inverse_models(void)
 				fprintf(netpath_file, "2.14               # File format\n");
 			}
 /*
- *  Fill in stucture "use".  
+ *  Fill in structure "use".
  */
 			use.Set_inverse_in(true);
 			use.Set_inverse_ptr(&inverse[n]);
diff --git a/mainsubs.cpp b/mainsubs.cpp
index 051e85be..64d65549 100644
--- a/mainsubs.cpp
+++ b/mainsubs.cpp
@@ -931,7 +931,7 @@ saver(void)
 /* ---------------------------------------------------------------------- */
 {
 /*
- *   Save results of calcuations (data in variables with _x,
+ *   Save results of calculations (data in variables with _x,
  *   in unknown structure x, in master, or s) into structure
  *   arrays.  Structure "save" has info on whether to save
  *   data for each entity (solution, ex, surf, pp, gas, or s_s).
diff --git a/model.cpp b/model.cpp
index 863ff8d0..0c85693e 100644
--- a/model.cpp
+++ b/model.cpp
@@ -1964,7 +1964,7 @@ jacobian_sums(void)
 		*sum_jacob2[k].target += *sum_jacob2[k].source * sum_jacob2[k].coef;
 	}
 /*
- *   Make final adustments to jacobian array
+ *   Make final adjustments to jacobian array
  */
 /*
  *   Ionic strength
diff --git a/nvector_serial.cpp b/nvector_serial.cpp
index 4227b899..118968be 100644
--- a/nvector_serial.cpp
+++ b/nvector_serial.cpp
@@ -12,7 +12,7 @@
  *------------------------------------------------------------------------*
  * This is the implementation file for a serial implementation            *
  * of the NVECTOR package. It contains the implementation of              *
- * the serial machine environment intialization and free                  *
+ * the serial machine environment initialization and free                  *
  * routines (and of the Fortran callable interfaces to them)              *
  * and of the N_Vector kernels listed in nvector_serial.h.                *
  *                                                                        *
diff --git a/nvector_serial.h b/nvector_serial.h
index 8a5ecb90..fbef5df3 100644
--- a/nvector_serial.h
+++ b/nvector_serial.h
@@ -107,7 +107,7 @@
 
 /****************************************************************
  * PART I:                                                      *
- * Serial implementaion of M_Env and N_Vector                   *
+ * Serial implementation of M_Env and N_Vector                   *
  ****************************************************************/
 
 /* The serial implementation of the machine environment has
diff --git a/pitzer.cpp b/pitzer.cpp
index 35d494fc..a0c10b4e 100644
--- a/pitzer.cpp
+++ b/pitzer.cpp
@@ -737,7 +737,7 @@ PTEMP(LDBLE TK)
 {
 /*
 C
-C     SUBROUTINE TO CALUCLATE TEMPERATURE DEPENDENCE OF PITZER PARAMETER
+C     SUBROUTINE TO CALCULATE TEMPERATURE DEPENDENCE OF PITZER PARAMETER
 C
 */
 	LDBLE TR = 298.15;
diff --git a/prep.cpp b/prep.cpp
index 7494dfbe..fb867e08 100644
--- a/prep.cpp
+++ b/prep.cpp
@@ -674,7 +674,7 @@ build_ss_assemblage(void)
 		/* include mole fraction */
 		store_mb(&(x[i]->phase->log10_fraction_x), &(x[i]->f), 1.0);
 
-		/* include activity coeficient */
+		/* include activity coefficient */
 		store_mb(&(x[i]->phase->log10_lambda), &(x[i]->f), 1.0);
 /*
  *   Put coefficients into mass action equations
@@ -4478,7 +4478,7 @@ setup_solution(void)
 		(ph_unknown == charge_balance_unknown)
 		&& (alkalinity_unknown != NULL))
 	{
-		error_msg("pH adustment cannot attain charge balance"
+		error_msg("pH adjustment cannot attain charge balance"
 				  " when alkalinity is fixed.", CONTINUE);
 		input_error++;
 	}
diff --git a/read.cpp b/read.cpp
index 9a60114c..bb451db6 100644
--- a/read.cpp
+++ b/read.cpp
@@ -7477,7 +7477,7 @@ read_title(void)
 	}
 
 /*
- *   Read additonal lines
+ *   Read additional lines
  */
 	for (;;)
 	{
@@ -9161,7 +9161,7 @@ read_solid_solutions(void)
 				if (j != 1)
 				{
 					error_string = sformatf(
-						"Expected temperature (Celcius) for parameters, assemblage %d, solid solution %s, using 25 C",
+						"Expected temperature (Celsius) for parameters, assemblage %d, solid solution %s, using 25 C",
 					n_user,
 					ss_ptr->Get_name().c_str());
 					warning_msg(error_string);
diff --git a/sit.cpp b/sit.cpp
index 8e9c4e8c..4f3feb53 100644
--- a/sit.cpp
+++ b/sit.cpp
@@ -1586,7 +1586,7 @@ PTEMP_SIT(LDBLE TK)
 {
 /*
 C
-C     SUBROUTINE TO CALUCLATE TEMPERATURE DEPENDENCE OF PITZER PARAMETER
+C     SUBROUTINE TO CALCULATE TEMPERATURE DEPENDENCE OF PITZER PARAMETER
 C
 */
 	LDBLE TR = 298.15;
diff --git a/step.cpp b/step.cpp
index be02a1f4..d46066d2 100644
--- a/step.cpp
+++ b/step.cpp
@@ -620,10 +620,86 @@ add_mix(cxxMix *mix_ptr)
  *   and other variables.
  */
 	LDBLE sum_fractions, intensive, extensive;
+	LDBLE sum_fractions_water=0, sum_positive_water=0, intensive_water=0, extensive_water=0;
 	cxxSolution *solution_ptr;
 	int count_positive;
 	LDBLE sum_positive;
 
+	if (mix_ptr == NULL)
+		return (OK);
+	if (mix_ptr->Get_mixComps().size() == 0)
+		return (OK);
+	sum_fractions = 0.0;
+	sum_positive = 0.0;
+	count_positive = 0;
+	std::map<int, LDBLE>::const_iterator it;
+	for (it = mix_ptr->Get_mixComps().begin(); it != mix_ptr->Get_mixComps().end(); it++)
+	{
+		solution_ptr = Utilities::Rxn_find(Rxn_solution_map, it->first);
+		if (solution_ptr == NULL)
+		{
+			error_string = sformatf("Mix solution not found, %d.",
+				it->first);
+			error_msg(error_string, CONTINUE);
+			input_error++;
+			continue;
+		}
+		sum_fractions += it->second;
+		sum_fractions_water += it->second * solution_ptr->Get_mass_water();
+		if (it->second > 0)
+		{
+			sum_positive += it->second;
+			sum_positive_water += it->second * solution_ptr->Get_mass_water();
+			count_positive++;
+		}
+	}
+	for (it = mix_ptr->Get_mixComps().begin(); it != mix_ptr->Get_mixComps().end(); it++)
+	{
+		solution_ptr = Utilities::Rxn_find(Rxn_solution_map, it->first);
+		if (solution_ptr == NULL)
+		{
+			error_string = sformatf( "Mix solution not found, %d.",
+						it->first);
+			error_msg(error_string, CONTINUE);
+			input_error++;
+			continue;
+		}
+		extensive = it->second;
+		extensive_water = it->second * solution_ptr->Get_mass_water();
+		intensive = extensive / sum_fractions;
+		intensive_water = extensive_water / sum_fractions_water;
+		
+		if (count_positive < (int) mix_ptr->Get_mixComps().size())
+		{
+			if (it->second > 0)
+			{
+				intensive = extensive / sum_positive;
+				intensive_water = extensive_water / sum_positive;
+			}
+			else
+			{
+				intensive = 0;
+			}
+		}
+		add_solution(solution_ptr, extensive, intensive_water);
+	}
+	return (OK);
+}
+#ifdef SKIP_ERROR
+/* ---------------------------------------------------------------------- */
+int Phreeqc::
+add_mix(cxxMix* mix_ptr)
+/* ---------------------------------------------------------------------- */
+{
+	/*
+	 *   calls add_solution to accumulate all data in master->totals
+	 *   and other variables.
+	 */
+	LDBLE sum_fractions, intensive, extensive;
+	cxxSolution* solution_ptr;
+	int count_positive;
+	LDBLE sum_positive;
+
 	if (mix_ptr == NULL)
 		return (OK);
 	if (mix_ptr->Get_mixComps().size() == 0)
@@ -646,15 +722,15 @@ add_mix(cxxMix *mix_ptr)
 		solution_ptr = Utilities::Rxn_find(Rxn_solution_map, it->first);
 		if (solution_ptr == NULL)
 		{
-			error_string = sformatf( "Mix solution not found, %d.",
-						it->first);
+			error_string = sformatf("Mix solution not found, %d.",
+				it->first);
 			error_msg(error_string, CONTINUE);
 			input_error++;
 			continue;
 		}
 		extensive = it->second;
 		intensive = extensive / sum_fractions;
-		if (count_positive < (int) mix_ptr->Get_mixComps().size())
+		if (count_positive < (int)mix_ptr->Get_mixComps().size())
 		{
 			if (it->second > 0)
 			{
@@ -669,6 +745,7 @@ add_mix(cxxMix *mix_ptr)
 	}
 	return (OK);
 }
+#endif
 /* ---------------------------------------------------------------------- */
 int Phreeqc::
 add_pp_assemblage(cxxPPassemblage *pp_assemblage_ptr)
diff --git a/structures.cpp b/structures.cpp
index c6b83ec9..1d5851a5 100644
--- a/structures.cpp
+++ b/structures.cpp
@@ -2488,7 +2488,7 @@ unknown_delete(int i)
 /* ---------------------------------------------------------------------- */
 {
 /*
- *   Delete unknow from list x
+ *   Delete unknown from list x
  */
 	unknown_free(x[i]);
 	x.erase(x.begin() + (size_t)i);
@@ -2636,7 +2636,7 @@ logk_init(class logk *logk_ptr)
  */
 	logk_ptr->name = NULL;
 /*
- *   set varibles = 0
+ *   set variables = 0
  */
 	logk_ptr->lk = 0.0;
 	for (i = 0; i < MAX_LOG_K_INDICES; i++)
diff --git a/tally.cpp b/tally.cpp
index 5f703e93..0102a604 100644
--- a/tally.cpp
+++ b/tally.cpp
@@ -31,7 +31,7 @@ get_tally_table_rows_columns(int *rows, int *columns)
 				       returns number of rows and columns in table
 get_tally_table_row_heading(int row, char *string)
 				       row is C row number
-				       returns row descripter for row
+				       returns row descriptor for row
 get_tally_table_column_heading(int column, int *type, char *string)
 				       column is C column number
 				       returns column heading for column
@@ -803,7 +803,7 @@ build_tally_table(void)
 	char token[MAX_LENGTH];
 	const char* cptr;
 /*
- *  make list of all elements in all entitites
+ *  make list of all elements in all entities
  *  defines the number of rows in the table
  */
 	get_all_components();
@@ -811,7 +811,7 @@ build_tally_table(void)
 	save_print_use = pr.use;
 	pr.use = FALSE;
 /*
- *  find nuber of columns
+ *  find number of columns
  */
 	count_tally_table_columns = 0;
 /*
diff --git a/tidy.cpp b/tidy.cpp
index 35ddce08..9449e350 100644
--- a/tidy.cpp
+++ b/tidy.cpp
@@ -4661,7 +4661,7 @@ ss_prep(LDBLE t, cxxSS *ss_ptr, int print)
 			{
 				if (print == TRUE)
 					output_msg(sformatf(
-							   "\nLocal minimum in the solidus curve coresponding to a maximum\nin the minimum stoichiometric saturation curve.\n\n"));
+							   "\nLocal minimum in the solidus curve corresponding to a maximum\nin the minimum stoichiometric saturation curve.\n\n"));
 			}
 			else
 			{
diff --git a/transport.cpp b/transport.cpp
index 6e69e8df..4f84778c 100644
--- a/transport.cpp
+++ b/transport.cpp
@@ -28,7 +28,7 @@ struct CURRENT_CELLS
 	LDBLE dif, ele, R; // diffusive and electric components, relative cell resistance
 } *current_cells;
 LDBLE sum_R, sum_Rd; // sum of R, sum of (current_cells[0].dif - current_cells[i].dif) * R
-struct V_M   // For calculating Vinograd and McBain's zero-charge, diffusive tranfer of individual solutes
+struct V_M   // For calculating Vinograd and McBain's zero-charge, diffusive transfer of individual solutes
 {
 	LDBLE grad, D, z, c, zc, Dz, Dzc;
 	LDBLE b_ij; // harmonic mean of cell properties, with EDL enrichment
@@ -1653,14 +1653,17 @@ init_heat_mix(int l_nmix)
 	{
 		if (implicit)
 		{
-			LDBLE viscos_f0;
+			LDBLE viscos_f;
 			l_heat_nmix = l_nmix;
 			for (i = 1; i <= count_cells + 1; i++)
 			{
 				heat_mix_array[i - 1] = heat_mix_array[i] / l_heat_nmix;	/* for implicit, m[i] has mixf with higher cell */
-				viscos_f0 = sol_D[i - 1].viscos_f0 * exp(heat_diffc / sol_D[i - 1].tk_x - heat_diffc / 298.15);
-				viscos_f0 += sol_D[i].viscos_f0 * exp(heat_diffc / sol_D[i].tk_x - heat_diffc / 298.15);
-				heat_mix_array[i - 1] *= (viscos_f0 / 2);
+				if (print_viscosity)
+				{
+					viscos_f = sol_D[i - 1].viscos_f * exp(heat_diffc / sol_D[i - 1].tk_x - heat_diffc / 298.15);
+					viscos_f += sol_D[i].viscos_f * exp(heat_diffc / sol_D[i].tk_x - heat_diffc / 298.15);
+					heat_mix_array[i - 1] *= (viscos_f / 2);
+				}
 			}
 		}
 		else
@@ -3871,7 +3874,7 @@ find_J(int icell, int jcell, LDBLE mixf, LDBLE DDt, int stagnant)
 	for IL: A * por_il / por.
 
 	por_il should be entered for the cell with the maximal cec.
-	IL water is related to X-, thus the cec (eq/L IL water) is the same for all cells if X is difined.
+	IL water is related to X-, thus the cec (eq/L IL water) is the same for all cells if X is defined.
 	IL-water = (free + DL porewater) * por_il / por.
 	for IL: A * aq_il / t_aq.
 	*/
@@ -4352,9 +4355,9 @@ find_J(int icell, int jcell, LDBLE mixf, LDBLE DDt, int stagnant)
 					b_j *= sol_D[icell].spec[i].Dwt;
 				else
 				{
-					dum2 = sol_D[icell].spec[i].Dwt / sol_D[icell].viscos_f0;
+					dum2 = sol_D[icell].spec[i].Dwt / sol_D[icell].viscos_f;
 					dum2 *= exp(sol_D[icell].spec[i].dw_t / sol_D[jcell].tk_x - sol_D[icell].spec[i].dw_t / sol_D[icell].tk_x);
-					dum2 *= sol_D[jcell].viscos_f0;
+					dum2 *= sol_D[jcell].viscos_f;
 					b_j *= dum2;
 				}
 				if (sol_D[icell].spec[i].dw_a_v_dif)
@@ -4463,9 +4466,9 @@ find_J(int icell, int jcell, LDBLE mixf, LDBLE DDt, int stagnant)
 					b_i *= sol_D[jcell].spec[j].Dwt;
 				else
 				{
-					dum2 = sol_D[jcell].spec[j].Dwt / sol_D[jcell].viscos_f0;
+					dum2 = sol_D[jcell].spec[j].Dwt / sol_D[jcell].viscos_f;
 					dum2 *= exp(sol_D[jcell].spec[j].dw_t / sol_D[icell].tk_x - sol_D[jcell].spec[j].dw_t / sol_D[jcell].tk_x);
-					dum2 *= sol_D[icell].viscos_f0;
+					dum2 *= sol_D[icell].viscos_f;
 					b_i *= dum2;
 				}
 				if (sol_D[icell].spec[i].dw_a_v_dif)
@@ -5602,7 +5605,7 @@ diff_stag_surf(int mobile_cell)
 *  Diffuse stagnant and mobile surfaces, following the steps of disp_surf.
 *  First the mobile/stagnant surfaces are mixed, then the stagnant surfaces
 *  when not already done.
-*  If mixing factors among the cells are defined expicitly, it is assumed that
+*  If mixing factors among the cells are defined explicitly, it is assumed that
 *  mixing with a lower numbered cell was done when that cell was processed:
 *  for any cell in MCD, need only include the mixing factors for higher numbered cells.
 */
diff --git a/utilities.cpp b/utilities.cpp
index b2ff4839..a88eda09 100644
--- a/utilities.cpp
+++ b/utilities.cpp
@@ -483,7 +483,7 @@ get_token(const char** eqnaddr, std::string& string, LDBLE* l_z, int* l)
 	cptr = *eqnaddr;
 	i = 0;
 	/*
-	 *   Find end of token or begining of charge
+	 *   Find end of token or beginning of charge
 	 */
 	while (((c = *cptr) != '+') && (c != '-') && (c != '=') && (c != '\0'))
 	{

From 4e80a54467a084df3b666c7d6fc56a4798fd3301 Mon Sep 17 00:00:00 2001
From: Darth Vader <darth@empire.com>
Date: Tue, 8 Oct 2024 20:05:00 +0000
Subject: [PATCH 214/384] Squashed 'phreeqcpp/' changes from 7c7fafd..c876219

c876219 Merge commit '64310ada821d1cc387af4507db7029fe3326784b'
64310ad Squashed 'common/' changes from 399aba2..648db22

git-subtree-dir: phreeqcpp
git-subtree-split: c876219b1b064ab7c17e0bc4ad8bff13e0aeb108

From 919f6119474cf24e9d06e364506da10fcedbe765 Mon Sep 17 00:00:00 2001
From: David Parkhurst <dlparkhurst@gmail.com>
Date: Tue, 8 Oct 2024 14:19:47 -0600
Subject: [PATCH 215/384] ex12b added to examples

---
 CMakeLists.txt |    1 +
 ex12b          |   74 +
 ex12b.out      | 9810 ++++++++++++++++++++++++++++++++++++++++++++++++
 3 files changed, 9885 insertions(+)
 create mode 100644 ex12b
 create mode 100644 ex12b.out

diff --git a/CMakeLists.txt b/CMakeLists.txt
index 758e7fe6..ac885a5a 100644
--- a/CMakeLists.txt
+++ b/CMakeLists.txt
@@ -17,6 +17,7 @@ ex10
 ex11
 ex12
 ex12a
+ex12b
 ex13a
 ex13ac
 ex13b
diff --git a/ex12b b/ex12b
new file mode 100644
index 00000000..f7f3af99
--- /dev/null
+++ b/ex12b
@@ -0,0 +1,74 @@
+#DATABASE ../database/phreeqc.dat
+#PRINT
+#   -reset   false
+
+TITLE Example 12b.--Compare traditional and multicomponent diffusive transport of heat and solutes.
+      Multicomponent diffusion coefficients decrease with the viscosity of the solution, changing more as temperature decreases.
+
+SOLUTION 0   Fixed temp 24C, and NaCl conc (first type boundary cond) at inlet
+    temp 24; Na 24; Cl 24
+SOLUTION 1-31   24 mM KBr, initial temp 0C
+    temp  0; K  24; Br 24
+EXCHANGE_SPECIES
+    K+ + X- = KX
+EXCHANGE 1-31
+    KX    0.048
+END
+TRANSPORT
+   -cells 30
+   -lengths 0.3333333
+   -shifts 1
+   -flow_direction         diffusion
+   -boundary_conditions    constant  closed
+   -thermal_diffusion      3.0    # heat is retarded equal to Na
+   -diffusion_coefficient  0.3e-9  # m^2/s
+   -time_step              1.0e+10  1 # max_mixf = 2/9 = Dt_max * De / Dx^2. Dt_max = 8.2140e+07 seconds, Number of mixes = 1e10 / 8.214e7 = 122
+USER_GRAPH 1 Example 12b
+   -headings Tradit:Na Cl TC Analyt
+   # -headings TC Analyt
+   -chart_title "Compare traditional and multicomponent diffusive transport"
+   -axis_titles "DISTANCE, IN METERS" "MILLIMOLES PER KILOGRAM WATER", "DEGREES CELSIUS"
+   -initial_solutions false
+   -plot_concentration_vs x
+   -axis_scale sy_axis 0
+   -start
+  10 x = DIST
+  20 PLOT_XY x, TOT("Na")*1000, symbol = Plus
+  30 PLOT_XY x, TOT("Cl")*1000, symbol = Plus
+  40 PLOT_XY x, TC, symbol = XCross, y-axis 2 : print tc, diff_c("Cl-")
+  50 if (x > 10 OR SIM_TIME <= 0) THEN END
+  60 DATA 0.254829592, -0.284496736, 1.421413741, -1.453152027, 1.061405429, 0.3275911
+  70 READ a1, a2, a3, a4, a5, a6
+# Calculate and plot Cl analytical...
+  80 z = x / (2 * SQRT(3e-10 * SIM_TIME / 1.0))
+  90 GOSUB 2000
+  100 PLOT_XY x, 24 * erfc, color = Green, symbol = Square, symbol_size = 8,\
+                            line_width = 0
+# Calculate and plot 3 times retarded Na and temperature analytical...
+  110 z = z * SQRT(3.0)
+  120 GOSUB 2000
+  130 PLOT_XY x, 24 * erfc, color = Blue, symbol = Square, symbol_size = 8,\
+                            line_width = 0
+  140 END
+  2000 REM calculate erfc...
+  2050 b = 1 / (1 + a6 * z)
+  2060 erfc = b * (a1 + b * (a2 + b * (a3 + b * (a4 + b * a5)))) * EXP(-(z * z))
+  2080 RETURN
+   -end
+END
+
+Reinitialize the column...
+copy cell 31 1-30
+END
+TRANSPORT
+   -multi_d true 0.3e-9 1 0.05 0 false # will give the traditional results when tc = 25 throughout
+   -thermal_diffusion  3.0 1.33e-9  # efine the diffusion coefficient for heat to be equal to Na
+   -implicit true 3 -12             # max_mixf = 3, min_dif_LM = -12
+USER_GRAPH 1 Example 12b
+   -headings MultiD&Visc&Implicit:Na Cl TC
+   -start
+  10 x = DIST
+  20 PLOT_XY x, TOT("Na")*1000, symbol = Circle, line_width = 0, symbol_size = 5, color = Red
+  30 PLOT_XY x, TOT("Cl")*1000, symbol = Circle, line_width = 0, symbol_size = 5, color = Green
+  40 PLOT_XY x, TC,             symbol = Circle, line_width = 0, symbol_size = 8, y-axis 2, color = Blue
+END
diff --git a/ex12b.out b/ex12b.out
new file mode 100644
index 00000000..00f8b1d0
--- /dev/null
+++ b/ex12b.out
@@ -0,0 +1,9810 @@
+   Input file: ex12b
+  Output file: ex12b.out
+Database file: ../database/phreeqc.dat
+
+------------------
+Reading data base.
+------------------
+
+	SOLUTION_MASTER_SPECIES
+	SOLUTION_SPECIES
+	PHASES
+	EXCHANGE_MASTER_SPECIES
+	EXCHANGE_SPECIES
+	SURFACE_MASTER_SPECIES
+	SURFACE_SPECIES
+	MEAN_GAMMAS
+	RATES
+	END
+------------------------------------
+Reading input data for simulation 1.
+------------------------------------
+
+	DATABASE ../database/phreeqc.dat
+	TITLE Example 12b.--Compare traditional and multicomponent diffusive transport of heat and solutes.
+	      Multicomponent diffusion coefficients decrease with the viscosity of the solution, changing more as temperature decreases.
+	SOLUTION 0   Fixed temp 24C, and NaCl conc (first type boundary cond) at inlet
+	    temp 24
+	 Na 24
+	 Cl 24
+	SOLUTION 1-31   24 mM KBr, initial temp 0C
+	    temp  0
+	 K  24
+	 Br 24
+	EXCHANGE_SPECIES
+	    K+ + X- = KX
+	EXCHANGE 1-31
+	    KX    0.048
+	END
+-----
+TITLE
+-----
+
+ Example 12b.--Compare traditional and multicomponent diffusive transport of heat and solutes.
+      Multicomponent diffusion coefficients decrease with the viscosity of the solution, changing more as temperature decreases.
+
+-------------------------------------------
+Beginning of initial solution calculations.
+-------------------------------------------
+
+Initial solution 0.	Fixed temp 24C, and NaCl conc (first type boundary cond) at inlet
+
+-----------------------------Solution composition------------------------------
+
+	Elements           Molality       Moles
+
+	Cl                2.400e-02   2.400e-02
+	Na                2.400e-02   2.400e-02
+
+----------------------------Description of solution----------------------------
+
+                                       pH  =   7.000    
+                                       pe  =   4.000    
+      Specific Conductance (µS/cm,  24°C)  = 2687
+                          Density (g/cm³)  =   0.99829
+                               Volume (L)  =   1.00312
+                        Viscosity (mPa s)  =   0.91317
+                        Activity of water  =   0.999
+                 Ionic strength (mol/kgw)  =   2.400e-02
+                       Mass of water (kg)  =   1.000e+00
+                 Total alkalinity (eq/kg)  =  -4.679e-09
+                         Temperature (°C)  =  24.00
+                  Electrical balance (eq)  =   4.679e-09
+ Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
+                               Iterations  =   4
+                                  Total H  = 1.110124e+02
+                                  Total O  = 5.550622e+01
+
+----------------------------Distribution of species----------------------------
+
+                                               Log       Log       Log    mole V
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
+
+   H+              1.133e-07   1.000e-07    -6.946    -7.000    -0.054      0.00
+   OH-             1.093e-07   9.367e-08    -6.961    -7.028    -0.067     -4.01
+   H2O             5.551e+01   9.992e-01     1.744    -0.000     0.000     18.06
+Cl            2.400e-02
+   Cl-             2.400e-02   2.061e-02    -1.620    -1.686    -0.066     18.16
+   HCl             6.977e-10   7.143e-10    -9.156    -9.146     0.010     (0)  
+H(0)          1.422e-25
+   H2              7.111e-26   7.151e-26   -25.148   -25.146     0.002     28.61
+Na            2.400e-02
+   Na+             2.400e-02   2.074e-02    -1.620    -1.683    -0.063     -1.36
+O(0)          0.000e+00
+   O2              0.000e+00   0.000e+00   -42.416   -42.413     0.002     30.32
+
+------------------------------Saturation indices-------------------------------
+
+  Phase               SI** log IAP   log K(297 K,   1 atm)
+
+  H2(g)           -22.05    -25.15   -3.10  H2
+  H2O(g)           -1.53     -0.00    1.53  H2O
+  Halite           -4.94     -3.37    1.57  NaCl
+  O2(g)           -39.53    -42.41   -2.89  O2
+
+**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
+  For ideal gases, phi = 1.
+
+Initial solution 1.	24 mM KBr, initial temp 0C
+
+-----------------------------Solution composition------------------------------
+
+	Elements           Molality       Moles
+
+	Br                2.400e-02   2.400e-02
+	K                 2.400e-02   2.400e-02
+
+----------------------------Description of solution----------------------------
+
+                                       pH  =   7.000    
+                                       pe  =   4.000    
+      Specific Conductance (µS/cm,   0°C)  = 1804
+                          Density (g/cm³)  =   1.00197
+                               Volume (L)  =   1.00089
+                        Viscosity (mPa s)  =   1.78750
+                        Activity of water  =   0.999
+                 Ionic strength (mol/kgw)  =   2.400e-02
+                       Mass of water (kg)  =   1.000e+00
+                 Total alkalinity (eq/kg)  =  -9.945e-08
+                         Temperature (°C)  =   0.00
+                  Electrical balance (eq)  =   9.945e-08
+ Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
+                               Iterations  =   4 (8 overall)
+                                  Total H  = 1.110124e+02
+                                  Total O  = 5.550622e+01
+
+----------------------------Distribution of species----------------------------
+
+                                               Log       Log       Log    mole V
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
+
+   H+              1.128e-07   1.000e-07    -6.948    -7.000    -0.052      0.00
+   OH-             1.336e-08   1.151e-08    -7.874    -7.939    -0.065     -6.05
+   H2O             5.551e+01   9.992e-01     1.744    -0.000     0.000     18.02
+Br            2.400e-02
+   Br-             2.400e-02   2.061e-02    -1.620    -1.686    -0.066     22.49
+H(0)          1.848e-25
+   H2              9.239e-26   9.290e-26   -25.034   -25.032     0.002     28.65
+K             2.400e-02
+   K+              2.400e-02   2.070e-02    -1.620    -1.684    -0.064      7.84
+O(0)          0.000e+00
+   O2              0.000e+00   0.000e+00   -51.126   -51.123     0.002     27.49
+
+------------------------------Saturation indices-------------------------------
+
+  Phase               SI** log IAP   log K(273 K,   1 atm)
+
+  H2(g)           -22.02    -25.03   -3.01  H2
+  H2O(g)           -2.21     -0.00    2.21  H2O
+  O2(g)           -48.46    -51.12   -2.66  O2
+
+**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
+  For ideal gases, phi = 1.
+
+-----------------------------------------
+Beginning of batch-reaction calculations.
+-----------------------------------------
+
+Reaction step 1.
+
+Using solution 0.	Fixed temp 24C, and NaCl conc (first type boundary cond) at inlet
+Using exchange 1.	
+
+-----------------------------Exchange composition------------------------------
+
+X                4.800e-02 mol
+
+	                               Equiv-    Equivalent      Log 
+	Species             Moles      alents      Fraction     Gamma
+
+	KX                3.146e-02   3.146e-02   6.554e-01     0.000
+	NaX               1.654e-02   1.654e-02   3.446e-01    -0.063
+
+-----------------------------Solution composition------------------------------
+
+	Elements           Molality       Moles
+
+	Cl                2.400e-02   2.400e-02
+	K                 1.654e-02   1.654e-02
+	Na                7.460e-03   7.460e-03
+
+----------------------------Description of solution----------------------------
+
+                                       pH  =   7.000      Charge balance
+                                       pe  =  -1.000      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm,  24°C)  = 3061
+                          Density (g/cm³)  =   0.99839
+                               Volume (L)  =   1.00329
+                        Viscosity (mPa s)  =   0.91170
+                        Activity of water  =   0.999
+                 Ionic strength (mol/kgw)  =   2.400e-02
+                       Mass of water (kg)  =   1.000e+00
+                 Total alkalinity (eq/kg)  =  -4.679e-09
+                         Temperature (°C)  =  24.00
+                  Electrical balance (eq)  =   4.679e-09
+ Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
+                               Iterations  =  12
+                                  Total H  = 1.110124e+02
+                                  Total O  = 5.550622e+01
+
+----------------------------Distribution of species----------------------------
+
+                                               Log       Log       Log    mole V
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
+
+   H+              1.133e-07   1.000e-07    -6.946    -7.000    -0.054      0.00
+   OH-             1.093e-07   9.367e-08    -6.961    -7.028    -0.067     -4.01
+   H2O             5.551e+01   9.992e-01     1.744    -0.000     0.000     18.06
+Cl            2.400e-02
+   Cl-             2.400e-02   2.061e-02    -1.620    -1.686    -0.066     18.16
+   HCl             6.977e-10   7.143e-10    -9.156    -9.146     0.010     (0)  
+H(0)          1.422e-15
+   H2              7.109e-16   7.148e-16   -15.148   -15.146     0.002     28.61
+K             1.654e-02
+   K+              1.654e-02   1.419e-02    -1.781    -1.848    -0.067      9.08
+Na            7.460e-03
+   Na+             7.460e-03   6.447e-03    -2.127    -2.191    -0.063     -1.36
+O(0)          0.000e+00
+   O2              0.000e+00   0.000e+00   -62.415   -62.413     0.002     30.32
+
+------------------------------Saturation indices-------------------------------
+
+  Phase               SI** log IAP   log K(297 K,   1 atm)
+
+  H2(g)           -12.05    -15.15   -3.10  H2
+  H2O(g)           -1.53     -0.00    1.53  H2O
+  Halite           -5.45     -3.88    1.57  NaCl
+  O2(g)           -59.53    -62.41   -2.89  O2
+  Sylvite          -4.43     -3.53    0.89  KCl
+
+**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
+  For ideal gases, phi = 1.
+
+------------------
+End of simulation.
+------------------
+
+------------------------------------
+Reading input data for simulation 2.
+------------------------------------
+
+	TRANSPORT
+	   cells 30
+	   lengths 0.3333333
+	   shifts 1
+	   flow_direction         diffusion
+	   boundary_conditions    constant  closed
+	   thermal_diffusion      3.0    # heat is retarded equal to Na
+	   diffusion_coefficient  0.3e-9  # m^2/s
+	   time_step              1.0e+10  1 # max_mixf = 2/9 = Dt_max * De / Dx^2. Dt_max = 8.2140e+07 seconds, Number of mixes = 1e10 / 8.214e7 = 122
+	USER_GRAPH 1 Example 12b
+WARNING: Cell-lengths were read for 1 cells. Last value is used till cell 30.
+WARNING: No dispersivities were read; disp = 0 assumed.
+	   -headings Tradit:Na Cl TC Analyt
+	   -chart_title "Compare traditional and multicomponent diffusive transport"
+	   -axis_titles "DISTANCE, IN METERS" "MILLIMOLES PER KILOGRAM WATER", "DEGREES CELSIUS"
+	   -initial_solutions false
+	   -plot_concentration_vs x
+	   -axis_scale sy_axis 0
+	   -start
+	  10 x = DIST
+	  20 PLOT_XY x, TOT("Na")*1000, symbol = Plus
+	  30 PLOT_XY x, TOT("Cl")*1000, symbol = Plus
+	  40 PLOT_XY x, TC, symbol = XCross, y-axis 2 : print tc, diff_c("Cl-")
+	  50 if (x > 10 OR SIM_TIME <= 0) THEN END
+	  60 DATA 0.254829592, -0.284496736, 1.421413741, -1.453152027, 1.061405429, 0.3275911
+	  70 READ a1, a2, a3, a4, a5, a6
+	  80 z = x / (2 * SQRT(3e-10 * SIM_TIME / 1.0))
+	  90 GOSUB 2000
+	  100 PLOT_XY x, 24 * erfc, color = Green, symbol = Square, symbol_size = 8,                            line_width = 0
+	  110 z = z * SQRT(3.0)
+	  120 GOSUB 2000
+	  130 PLOT_XY x, 24 * erfc, color = Blue, symbol = Square, symbol_size = 8,                            line_width = 0
+	  140 END
+	  2000 REM calculate erfc...
+	  2050 b = 1 / (1 + a6 * z)
+	  2060 erfc = b * (a1 + b * (a2 + b * (a3 + b * (a4 + b * a5)))) * EXP(-(z * z))
+	  2080 RETURN
+	   -end
+	END
+------------------------------------
+Beginning of transport calculations.
+------------------------------------
+
+-------------------------------
+Equilibrating initial solutions
+-------------------------------
+
+Using solution 0.	Fixed temp 24C, and NaCl conc (first type boundary cond) at inlet
+
+-----------------------------Solution composition------------------------------
+
+	Elements           Molality       Moles
+
+	Cl                2.400e-02   2.400e-02
+	Na                2.400e-02   2.400e-02
+
+----------------------------Description of solution----------------------------
+
+                                       pH  =   7.000      Charge balance
+                                       pe  =   4.000      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm,  24°C)  = 2687
+                          Density (g/cm³)  =   0.99829
+                               Volume (L)  =   1.00312
+                        Viscosity (mPa s)  =   0.91317
+                        Activity of water  =   0.999
+                 Ionic strength (mol/kgw)  =   2.400e-02
+                       Mass of water (kg)  =   1.000e+00
+                 Total alkalinity (eq/kg)  =  -4.679e-09
+                         Temperature (°C)  =  24.00
+                  Electrical balance (eq)  =   4.679e-09
+ Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
+                               Iterations  =   0
+                                  Total H  = 1.110124e+02
+                                  Total O  = 5.550622e+01
+
+----------------------------Distribution of species----------------------------
+
+                                               Log       Log       Log    mole V
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
+
+   H+              1.133e-07   1.000e-07    -6.946    -7.000    -0.054      0.00
+   OH-             1.093e-07   9.367e-08    -6.961    -7.028    -0.067     -4.01
+   H2O             5.551e+01   9.992e-01     1.744    -0.000     0.000     18.06
+Cl            2.400e-02
+   Cl-             2.400e-02   2.061e-02    -1.620    -1.686    -0.066     18.16
+   HCl             6.977e-10   7.143e-10    -9.156    -9.146     0.010     (0)  
+H(0)          1.422e-25
+   H2              7.111e-26   7.151e-26   -25.148   -25.146     0.002     28.61
+Na            2.400e-02
+   Na+             2.400e-02   2.074e-02    -1.620    -1.683    -0.063     -1.36
+O(0)          0.000e+00
+   O2              0.000e+00   0.000e+00   -42.416   -42.413     0.002     30.32
+
+------------------------------Saturation indices-------------------------------
+
+  Phase               SI** log IAP   log K(297 K,   1 atm)
+
+  H2(g)           -22.05    -25.15   -3.10  H2
+  H2O(g)           -1.53     -0.00    1.53  H2O
+  Halite           -4.94     -3.37    1.57  NaCl
+  O2(g)           -39.53    -42.41   -2.89  O2
+
+**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
+  For ideal gases, phi = 1.
+
+Using solution 1.	24 mM KBr, initial temp 0C
+Using exchange 1.	
+
+-----------------------------Exchange composition------------------------------
+
+X                4.800e-02 mol
+
+	                               Equiv-    Equivalent      Log 
+	Species             Moles      alents      Fraction     Gamma
+
+	KX                4.800e-02   4.800e-02   1.000e+00    -0.000
+
+-----------------------------Solution composition------------------------------
+
+	Elements           Molality       Moles
+
+	Br                2.400e-02   2.400e-02
+	K                 2.400e-02   2.400e-02
+
+----------------------------Description of solution----------------------------
+
+                                       pH  =   7.000      Charge balance
+                                       pe  =  12.957      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm,   0°C)  = 1804
+                          Density (g/cm³)  =   1.00197
+                               Volume (L)  =   1.00089
+                        Viscosity (mPa s)  =   1.78750
+                        Activity of water  =   0.999
+                 Ionic strength (mol/kgw)  =   2.400e-02
+                       Mass of water (kg)  =   1.000e+00
+                 Total alkalinity (eq/kg)  =  -9.945e-08
+                         Temperature (°C)  =   0.00
+                  Electrical balance (eq)  =   9.945e-08
+ Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
+                               Iterations  =  13
+                                  Total H  = 1.110124e+02
+                                  Total O  = 5.550622e+01
+
+----------------------------Distribution of species----------------------------
+
+                                               Log       Log       Log    mole V
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
+
+   H+              1.128e-07   1.000e-07    -6.948    -7.000    -0.052      0.00
+   OH-             1.336e-08   1.151e-08    -7.874    -7.939    -0.065     -6.05
+   H2O             5.551e+01   9.992e-01     1.744    -0.000     0.000     18.02
+Br            2.400e-02
+   Br-             2.400e-02   2.061e-02    -1.620    -1.686    -0.066     22.49
+H(0)          0.000e+00
+   H2              0.000e+00   0.000e+00   -42.949   -42.947     0.002     28.65
+K             2.400e-02
+   K+              2.400e-02   2.070e-02    -1.620    -1.684    -0.064      7.84
+O(0)          1.011e-15
+   O2              5.053e-16   5.081e-16   -15.296   -15.294     0.002     27.49
+
+------------------------------Saturation indices-------------------------------
+
+  Phase               SI** log IAP   log K(273 K,   1 atm)
+
+  H2(g)           -39.94    -42.95   -3.01  H2
+  H2O(g)           -2.21     -0.00    2.21  H2O
+  O2(g)           -12.64    -15.29   -2.66  O2
+
+**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
+  For ideal gases, phi = 1.
+
+Using solution 2.	24 mM KBr, initial temp 0C
+Using exchange 2.	
+
+-----------------------------Exchange composition------------------------------
+
+X                4.800e-02 mol
+
+	                               Equiv-    Equivalent      Log 
+	Species             Moles      alents      Fraction     Gamma
+
+	KX                4.800e-02   4.800e-02   1.000e+00    -0.000
+
+-----------------------------Solution composition------------------------------
+
+	Elements           Molality       Moles
+
+	Br                2.400e-02   2.400e-02
+	K                 2.400e-02   2.400e-02
+
+----------------------------Description of solution----------------------------
+
+                                       pH  =   7.000      Charge balance
+                                       pe  =  12.957      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm,   0°C)  = 1804
+                          Density (g/cm³)  =   1.00197
+                               Volume (L)  =   1.00089
+                        Viscosity (mPa s)  =   1.78750
+                        Activity of water  =   0.999
+                 Ionic strength (mol/kgw)  =   2.400e-02
+                       Mass of water (kg)  =   1.000e+00
+                 Total alkalinity (eq/kg)  =  -9.945e-08
+                         Temperature (°C)  =   0.00
+                  Electrical balance (eq)  =   9.945e-08
+ Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
+                               Iterations  =  13 (26 overall)
+                                  Total H  = 1.110124e+02
+                                  Total O  = 5.550622e+01
+
+----------------------------Distribution of species----------------------------
+
+                                               Log       Log       Log    mole V
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
+
+   H+              1.128e-07   1.000e-07    -6.948    -7.000    -0.052      0.00
+   OH-             1.336e-08   1.151e-08    -7.874    -7.939    -0.065     -6.05
+   H2O             5.551e+01   9.992e-01     1.744    -0.000     0.000     18.02
+Br            2.400e-02
+   Br-             2.400e-02   2.061e-02    -1.620    -1.686    -0.066     22.49
+H(0)          0.000e+00
+   H2              0.000e+00   0.000e+00   -42.949   -42.947     0.002     28.65
+K             2.400e-02
+   K+              2.400e-02   2.070e-02    -1.620    -1.684    -0.064      7.84
+O(0)          1.011e-15
+   O2              5.053e-16   5.081e-16   -15.296   -15.294     0.002     27.49
+
+------------------------------Saturation indices-------------------------------
+
+  Phase               SI** log IAP   log K(273 K,   1 atm)
+
+  H2(g)           -39.94    -42.95   -3.01  H2
+  H2O(g)           -2.21     -0.00    2.21  H2O
+  O2(g)           -12.64    -15.29   -2.66  O2
+
+**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
+  For ideal gases, phi = 1.
+
+Using solution 3.	24 mM KBr, initial temp 0C
+Using exchange 3.	
+
+-----------------------------Exchange composition------------------------------
+
+X                4.800e-02 mol
+
+	                               Equiv-    Equivalent      Log 
+	Species             Moles      alents      Fraction     Gamma
+
+	KX                4.800e-02   4.800e-02   1.000e+00    -0.000
+
+-----------------------------Solution composition------------------------------
+
+	Elements           Molality       Moles
+
+	Br                2.400e-02   2.400e-02
+	K                 2.400e-02   2.400e-02
+
+----------------------------Description of solution----------------------------
+
+                                       pH  =   7.000      Charge balance
+                                       pe  =  12.957      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm,   0°C)  = 1804
+                          Density (g/cm³)  =   1.00197
+                               Volume (L)  =   1.00089
+                        Viscosity (mPa s)  =   1.78750
+                        Activity of water  =   0.999
+                 Ionic strength (mol/kgw)  =   2.400e-02
+                       Mass of water (kg)  =   1.000e+00
+                 Total alkalinity (eq/kg)  =  -9.945e-08
+                         Temperature (°C)  =   0.00
+                  Electrical balance (eq)  =   9.945e-08
+ Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
+                               Iterations  =  13 (39 overall)
+                                  Total H  = 1.110124e+02
+                                  Total O  = 5.550622e+01
+
+----------------------------Distribution of species----------------------------
+
+                                               Log       Log       Log    mole V
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
+
+   H+              1.128e-07   1.000e-07    -6.948    -7.000    -0.052      0.00
+   OH-             1.336e-08   1.151e-08    -7.874    -7.939    -0.065     -6.05
+   H2O             5.551e+01   9.992e-01     1.744    -0.000     0.000     18.02
+Br            2.400e-02
+   Br-             2.400e-02   2.061e-02    -1.620    -1.686    -0.066     22.49
+H(0)          0.000e+00
+   H2              0.000e+00   0.000e+00   -42.949   -42.947     0.002     28.65
+K             2.400e-02
+   K+              2.400e-02   2.070e-02    -1.620    -1.684    -0.064      7.84
+O(0)          1.011e-15
+   O2              5.053e-16   5.081e-16   -15.296   -15.294     0.002     27.49
+
+------------------------------Saturation indices-------------------------------
+
+  Phase               SI** log IAP   log K(273 K,   1 atm)
+
+  H2(g)           -39.94    -42.95   -3.01  H2
+  H2O(g)           -2.21     -0.00    2.21  H2O
+  O2(g)           -12.64    -15.29   -2.66  O2
+
+**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
+  For ideal gases, phi = 1.
+
+Using solution 4.	24 mM KBr, initial temp 0C
+Using exchange 4.	
+
+-----------------------------Exchange composition------------------------------
+
+X                4.800e-02 mol
+
+	                               Equiv-    Equivalent      Log 
+	Species             Moles      alents      Fraction     Gamma
+
+	KX                4.800e-02   4.800e-02   1.000e+00    -0.000
+
+-----------------------------Solution composition------------------------------
+
+	Elements           Molality       Moles
+
+	Br                2.400e-02   2.400e-02
+	K                 2.400e-02   2.400e-02
+
+----------------------------Description of solution----------------------------
+
+                                       pH  =   7.000      Charge balance
+                                       pe  =  12.957      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm,   0°C)  = 1804
+                          Density (g/cm³)  =   1.00197
+                               Volume (L)  =   1.00089
+                        Viscosity (mPa s)  =   1.78750
+                        Activity of water  =   0.999
+                 Ionic strength (mol/kgw)  =   2.400e-02
+                       Mass of water (kg)  =   1.000e+00
+                 Total alkalinity (eq/kg)  =  -9.945e-08
+                         Temperature (°C)  =   0.00
+                  Electrical balance (eq)  =   9.945e-08
+ Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
+                               Iterations  =  13 (52 overall)
+                                  Total H  = 1.110124e+02
+                                  Total O  = 5.550622e+01
+
+----------------------------Distribution of species----------------------------
+
+                                               Log       Log       Log    mole V
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
+
+   H+              1.128e-07   1.000e-07    -6.948    -7.000    -0.052      0.00
+   OH-             1.336e-08   1.151e-08    -7.874    -7.939    -0.065     -6.05
+   H2O             5.551e+01   9.992e-01     1.744    -0.000     0.000     18.02
+Br            2.400e-02
+   Br-             2.400e-02   2.061e-02    -1.620    -1.686    -0.066     22.49
+H(0)          0.000e+00
+   H2              0.000e+00   0.000e+00   -42.949   -42.947     0.002     28.65
+K             2.400e-02
+   K+              2.400e-02   2.070e-02    -1.620    -1.684    -0.064      7.84
+O(0)          1.011e-15
+   O2              5.053e-16   5.081e-16   -15.296   -15.294     0.002     27.49
+
+------------------------------Saturation indices-------------------------------
+
+  Phase               SI** log IAP   log K(273 K,   1 atm)
+
+  H2(g)           -39.94    -42.95   -3.01  H2
+  H2O(g)           -2.21     -0.00    2.21  H2O
+  O2(g)           -12.64    -15.29   -2.66  O2
+
+**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
+  For ideal gases, phi = 1.
+
+Using solution 5.	24 mM KBr, initial temp 0C
+Using exchange 5.	
+
+-----------------------------Exchange composition------------------------------
+
+X                4.800e-02 mol
+
+	                               Equiv-    Equivalent      Log 
+	Species             Moles      alents      Fraction     Gamma
+
+	KX                4.800e-02   4.800e-02   1.000e+00    -0.000
+
+-----------------------------Solution composition------------------------------
+
+	Elements           Molality       Moles
+
+	Br                2.400e-02   2.400e-02
+	K                 2.400e-02   2.400e-02
+
+----------------------------Description of solution----------------------------
+
+                                       pH  =   7.000      Charge balance
+                                       pe  =  12.957      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm,   0°C)  = 1804
+                          Density (g/cm³)  =   1.00197
+                               Volume (L)  =   1.00089
+                        Viscosity (mPa s)  =   1.78750
+                        Activity of water  =   0.999
+                 Ionic strength (mol/kgw)  =   2.400e-02
+                       Mass of water (kg)  =   1.000e+00
+                 Total alkalinity (eq/kg)  =  -9.945e-08
+                         Temperature (°C)  =   0.00
+                  Electrical balance (eq)  =   9.945e-08
+ Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
+                               Iterations  =  13 (65 overall)
+                                  Total H  = 1.110124e+02
+                                  Total O  = 5.550622e+01
+
+----------------------------Distribution of species----------------------------
+
+                                               Log       Log       Log    mole V
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
+
+   H+              1.128e-07   1.000e-07    -6.948    -7.000    -0.052      0.00
+   OH-             1.336e-08   1.151e-08    -7.874    -7.939    -0.065     -6.05
+   H2O             5.551e+01   9.992e-01     1.744    -0.000     0.000     18.02
+Br            2.400e-02
+   Br-             2.400e-02   2.061e-02    -1.620    -1.686    -0.066     22.49
+H(0)          0.000e+00
+   H2              0.000e+00   0.000e+00   -42.949   -42.947     0.002     28.65
+K             2.400e-02
+   K+              2.400e-02   2.070e-02    -1.620    -1.684    -0.064      7.84
+O(0)          1.011e-15
+   O2              5.053e-16   5.081e-16   -15.296   -15.294     0.002     27.49
+
+------------------------------Saturation indices-------------------------------
+
+  Phase               SI** log IAP   log K(273 K,   1 atm)
+
+  H2(g)           -39.94    -42.95   -3.01  H2
+  H2O(g)           -2.21     -0.00    2.21  H2O
+  O2(g)           -12.64    -15.29   -2.66  O2
+
+**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
+  For ideal gases, phi = 1.
+
+Using solution 6.	24 mM KBr, initial temp 0C
+Using exchange 6.	
+
+-----------------------------Exchange composition------------------------------
+
+X                4.800e-02 mol
+
+	                               Equiv-    Equivalent      Log 
+	Species             Moles      alents      Fraction     Gamma
+
+	KX                4.800e-02   4.800e-02   1.000e+00    -0.000
+
+-----------------------------Solution composition------------------------------
+
+	Elements           Molality       Moles
+
+	Br                2.400e-02   2.400e-02
+	K                 2.400e-02   2.400e-02
+
+----------------------------Description of solution----------------------------
+
+                                       pH  =   7.000      Charge balance
+                                       pe  =  12.957      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm,   0°C)  = 1804
+                          Density (g/cm³)  =   1.00197
+                               Volume (L)  =   1.00089
+                        Viscosity (mPa s)  =   1.78750
+                        Activity of water  =   0.999
+                 Ionic strength (mol/kgw)  =   2.400e-02
+                       Mass of water (kg)  =   1.000e+00
+                 Total alkalinity (eq/kg)  =  -9.945e-08
+                         Temperature (°C)  =   0.00
+                  Electrical balance (eq)  =   9.945e-08
+ Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
+                               Iterations  =  13 (78 overall)
+                                  Total H  = 1.110124e+02
+                                  Total O  = 5.550622e+01
+
+----------------------------Distribution of species----------------------------
+
+                                               Log       Log       Log    mole V
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
+
+   H+              1.128e-07   1.000e-07    -6.948    -7.000    -0.052      0.00
+   OH-             1.336e-08   1.151e-08    -7.874    -7.939    -0.065     -6.05
+   H2O             5.551e+01   9.992e-01     1.744    -0.000     0.000     18.02
+Br            2.400e-02
+   Br-             2.400e-02   2.061e-02    -1.620    -1.686    -0.066     22.49
+H(0)          0.000e+00
+   H2              0.000e+00   0.000e+00   -42.949   -42.947     0.002     28.65
+K             2.400e-02
+   K+              2.400e-02   2.070e-02    -1.620    -1.684    -0.064      7.84
+O(0)          1.011e-15
+   O2              5.053e-16   5.081e-16   -15.296   -15.294     0.002     27.49
+
+------------------------------Saturation indices-------------------------------
+
+  Phase               SI** log IAP   log K(273 K,   1 atm)
+
+  H2(g)           -39.94    -42.95   -3.01  H2
+  H2O(g)           -2.21     -0.00    2.21  H2O
+  O2(g)           -12.64    -15.29   -2.66  O2
+
+**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
+  For ideal gases, phi = 1.
+
+Using solution 7.	24 mM KBr, initial temp 0C
+Using exchange 7.	
+
+-----------------------------Exchange composition------------------------------
+
+X                4.800e-02 mol
+
+	                               Equiv-    Equivalent      Log 
+	Species             Moles      alents      Fraction     Gamma
+
+	KX                4.800e-02   4.800e-02   1.000e+00    -0.000
+
+-----------------------------Solution composition------------------------------
+
+	Elements           Molality       Moles
+
+	Br                2.400e-02   2.400e-02
+	K                 2.400e-02   2.400e-02
+
+----------------------------Description of solution----------------------------
+
+                                       pH  =   7.000      Charge balance
+                                       pe  =  12.957      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm,   0°C)  = 1804
+                          Density (g/cm³)  =   1.00197
+                               Volume (L)  =   1.00089
+                        Viscosity (mPa s)  =   1.78750
+                        Activity of water  =   0.999
+                 Ionic strength (mol/kgw)  =   2.400e-02
+                       Mass of water (kg)  =   1.000e+00
+                 Total alkalinity (eq/kg)  =  -9.945e-08
+                         Temperature (°C)  =   0.00
+                  Electrical balance (eq)  =   9.945e-08
+ Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
+                               Iterations  =  13 (91 overall)
+                                  Total H  = 1.110124e+02
+                                  Total O  = 5.550622e+01
+
+----------------------------Distribution of species----------------------------
+
+                                               Log       Log       Log    mole V
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
+
+   H+              1.128e-07   1.000e-07    -6.948    -7.000    -0.052      0.00
+   OH-             1.336e-08   1.151e-08    -7.874    -7.939    -0.065     -6.05
+   H2O             5.551e+01   9.992e-01     1.744    -0.000     0.000     18.02
+Br            2.400e-02
+   Br-             2.400e-02   2.061e-02    -1.620    -1.686    -0.066     22.49
+H(0)          0.000e+00
+   H2              0.000e+00   0.000e+00   -42.949   -42.947     0.002     28.65
+K             2.400e-02
+   K+              2.400e-02   2.070e-02    -1.620    -1.684    -0.064      7.84
+O(0)          1.011e-15
+   O2              5.053e-16   5.081e-16   -15.296   -15.294     0.002     27.49
+
+------------------------------Saturation indices-------------------------------
+
+  Phase               SI** log IAP   log K(273 K,   1 atm)
+
+  H2(g)           -39.94    -42.95   -3.01  H2
+  H2O(g)           -2.21     -0.00    2.21  H2O
+  O2(g)           -12.64    -15.29   -2.66  O2
+
+**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
+  For ideal gases, phi = 1.
+
+Using solution 8.	24 mM KBr, initial temp 0C
+Using exchange 8.	
+
+-----------------------------Exchange composition------------------------------
+
+X                4.800e-02 mol
+
+	                               Equiv-    Equivalent      Log 
+	Species             Moles      alents      Fraction     Gamma
+
+	KX                4.800e-02   4.800e-02   1.000e+00    -0.000
+
+-----------------------------Solution composition------------------------------
+
+	Elements           Molality       Moles
+
+	Br                2.400e-02   2.400e-02
+	K                 2.400e-02   2.400e-02
+
+----------------------------Description of solution----------------------------
+
+                                       pH  =   7.000      Charge balance
+                                       pe  =  12.957      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm,   0°C)  = 1804
+                          Density (g/cm³)  =   1.00197
+                               Volume (L)  =   1.00089
+                        Viscosity (mPa s)  =   1.78750
+                        Activity of water  =   0.999
+                 Ionic strength (mol/kgw)  =   2.400e-02
+                       Mass of water (kg)  =   1.000e+00
+                 Total alkalinity (eq/kg)  =  -9.945e-08
+                         Temperature (°C)  =   0.00
+                  Electrical balance (eq)  =   9.945e-08
+ Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
+                               Iterations  =  13 (104 overall)
+                                  Total H  = 1.110124e+02
+                                  Total O  = 5.550622e+01
+
+----------------------------Distribution of species----------------------------
+
+                                               Log       Log       Log    mole V
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
+
+   H+              1.128e-07   1.000e-07    -6.948    -7.000    -0.052      0.00
+   OH-             1.336e-08   1.151e-08    -7.874    -7.939    -0.065     -6.05
+   H2O             5.551e+01   9.992e-01     1.744    -0.000     0.000     18.02
+Br            2.400e-02
+   Br-             2.400e-02   2.061e-02    -1.620    -1.686    -0.066     22.49
+H(0)          0.000e+00
+   H2              0.000e+00   0.000e+00   -42.949   -42.947     0.002     28.65
+K             2.400e-02
+   K+              2.400e-02   2.070e-02    -1.620    -1.684    -0.064      7.84
+O(0)          1.011e-15
+   O2              5.053e-16   5.081e-16   -15.296   -15.294     0.002     27.49
+
+------------------------------Saturation indices-------------------------------
+
+  Phase               SI** log IAP   log K(273 K,   1 atm)
+
+  H2(g)           -39.94    -42.95   -3.01  H2
+  H2O(g)           -2.21     -0.00    2.21  H2O
+  O2(g)           -12.64    -15.29   -2.66  O2
+
+**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
+  For ideal gases, phi = 1.
+
+Using solution 9.	24 mM KBr, initial temp 0C
+Using exchange 9.	
+
+-----------------------------Exchange composition------------------------------
+
+X                4.800e-02 mol
+
+	                               Equiv-    Equivalent      Log 
+	Species             Moles      alents      Fraction     Gamma
+
+	KX                4.800e-02   4.800e-02   1.000e+00    -0.000
+
+-----------------------------Solution composition------------------------------
+
+	Elements           Molality       Moles
+
+	Br                2.400e-02   2.400e-02
+	K                 2.400e-02   2.400e-02
+
+----------------------------Description of solution----------------------------
+
+                                       pH  =   7.000      Charge balance
+                                       pe  =  12.957      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm,   0°C)  = 1804
+                          Density (g/cm³)  =   1.00197
+                               Volume (L)  =   1.00089
+                        Viscosity (mPa s)  =   1.78750
+                        Activity of water  =   0.999
+                 Ionic strength (mol/kgw)  =   2.400e-02
+                       Mass of water (kg)  =   1.000e+00
+                 Total alkalinity (eq/kg)  =  -9.945e-08
+                         Temperature (°C)  =   0.00
+                  Electrical balance (eq)  =   9.945e-08
+ Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
+                               Iterations  =  13 (117 overall)
+                                  Total H  = 1.110124e+02
+                                  Total O  = 5.550622e+01
+
+----------------------------Distribution of species----------------------------
+
+                                               Log       Log       Log    mole V
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
+
+   H+              1.128e-07   1.000e-07    -6.948    -7.000    -0.052      0.00
+   OH-             1.336e-08   1.151e-08    -7.874    -7.939    -0.065     -6.05
+   H2O             5.551e+01   9.992e-01     1.744    -0.000     0.000     18.02
+Br            2.400e-02
+   Br-             2.400e-02   2.061e-02    -1.620    -1.686    -0.066     22.49
+H(0)          0.000e+00
+   H2              0.000e+00   0.000e+00   -42.949   -42.947     0.002     28.65
+K             2.400e-02
+   K+              2.400e-02   2.070e-02    -1.620    -1.684    -0.064      7.84
+O(0)          1.011e-15
+   O2              5.053e-16   5.081e-16   -15.296   -15.294     0.002     27.49
+
+------------------------------Saturation indices-------------------------------
+
+  Phase               SI** log IAP   log K(273 K,   1 atm)
+
+  H2(g)           -39.94    -42.95   -3.01  H2
+  H2O(g)           -2.21     -0.00    2.21  H2O
+  O2(g)           -12.64    -15.29   -2.66  O2
+
+**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
+  For ideal gases, phi = 1.
+
+Using solution 10.	24 mM KBr, initial temp 0C
+Using exchange 10.	
+
+-----------------------------Exchange composition------------------------------
+
+X                4.800e-02 mol
+
+	                               Equiv-    Equivalent      Log 
+	Species             Moles      alents      Fraction     Gamma
+
+	KX                4.800e-02   4.800e-02   1.000e+00    -0.000
+
+-----------------------------Solution composition------------------------------
+
+	Elements           Molality       Moles
+
+	Br                2.400e-02   2.400e-02
+	K                 2.400e-02   2.400e-02
+
+----------------------------Description of solution----------------------------
+
+                                       pH  =   7.000      Charge balance
+                                       pe  =  12.957      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm,   0°C)  = 1804
+                          Density (g/cm³)  =   1.00197
+                               Volume (L)  =   1.00089
+                        Viscosity (mPa s)  =   1.78750
+                        Activity of water  =   0.999
+                 Ionic strength (mol/kgw)  =   2.400e-02
+                       Mass of water (kg)  =   1.000e+00
+                 Total alkalinity (eq/kg)  =  -9.945e-08
+                         Temperature (°C)  =   0.00
+                  Electrical balance (eq)  =   9.945e-08
+ Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
+                               Iterations  =  13 (130 overall)
+                                  Total H  = 1.110124e+02
+                                  Total O  = 5.550622e+01
+
+----------------------------Distribution of species----------------------------
+
+                                               Log       Log       Log    mole V
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
+
+   H+              1.128e-07   1.000e-07    -6.948    -7.000    -0.052      0.00
+   OH-             1.336e-08   1.151e-08    -7.874    -7.939    -0.065     -6.05
+   H2O             5.551e+01   9.992e-01     1.744    -0.000     0.000     18.02
+Br            2.400e-02
+   Br-             2.400e-02   2.061e-02    -1.620    -1.686    -0.066     22.49
+H(0)          0.000e+00
+   H2              0.000e+00   0.000e+00   -42.949   -42.947     0.002     28.65
+K             2.400e-02
+   K+              2.400e-02   2.070e-02    -1.620    -1.684    -0.064      7.84
+O(0)          1.011e-15
+   O2              5.053e-16   5.081e-16   -15.296   -15.294     0.002     27.49
+
+------------------------------Saturation indices-------------------------------
+
+  Phase               SI** log IAP   log K(273 K,   1 atm)
+
+  H2(g)           -39.94    -42.95   -3.01  H2
+  H2O(g)           -2.21     -0.00    2.21  H2O
+  O2(g)           -12.64    -15.29   -2.66  O2
+
+**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
+  For ideal gases, phi = 1.
+
+Using solution 11.	24 mM KBr, initial temp 0C
+Using exchange 11.	
+
+-----------------------------Exchange composition------------------------------
+
+X                4.800e-02 mol
+
+	                               Equiv-    Equivalent      Log 
+	Species             Moles      alents      Fraction     Gamma
+
+	KX                4.800e-02   4.800e-02   1.000e+00    -0.000
+
+-----------------------------Solution composition------------------------------
+
+	Elements           Molality       Moles
+
+	Br                2.400e-02   2.400e-02
+	K                 2.400e-02   2.400e-02
+
+----------------------------Description of solution----------------------------
+
+                                       pH  =   7.000      Charge balance
+                                       pe  =  12.957      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm,   0°C)  = 1804
+                          Density (g/cm³)  =   1.00197
+                               Volume (L)  =   1.00089
+                        Viscosity (mPa s)  =   1.78750
+                        Activity of water  =   0.999
+                 Ionic strength (mol/kgw)  =   2.400e-02
+                       Mass of water (kg)  =   1.000e+00
+                 Total alkalinity (eq/kg)  =  -9.945e-08
+                         Temperature (°C)  =   0.00
+                  Electrical balance (eq)  =   9.945e-08
+ Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
+                               Iterations  =  13 (143 overall)
+                                  Total H  = 1.110124e+02
+                                  Total O  = 5.550622e+01
+
+----------------------------Distribution of species----------------------------
+
+                                               Log       Log       Log    mole V
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
+
+   H+              1.128e-07   1.000e-07    -6.948    -7.000    -0.052      0.00
+   OH-             1.336e-08   1.151e-08    -7.874    -7.939    -0.065     -6.05
+   H2O             5.551e+01   9.992e-01     1.744    -0.000     0.000     18.02
+Br            2.400e-02
+   Br-             2.400e-02   2.061e-02    -1.620    -1.686    -0.066     22.49
+H(0)          0.000e+00
+   H2              0.000e+00   0.000e+00   -42.949   -42.947     0.002     28.65
+K             2.400e-02
+   K+              2.400e-02   2.070e-02    -1.620    -1.684    -0.064      7.84
+O(0)          1.011e-15
+   O2              5.053e-16   5.081e-16   -15.296   -15.294     0.002     27.49
+
+------------------------------Saturation indices-------------------------------
+
+  Phase               SI** log IAP   log K(273 K,   1 atm)
+
+  H2(g)           -39.94    -42.95   -3.01  H2
+  H2O(g)           -2.21     -0.00    2.21  H2O
+  O2(g)           -12.64    -15.29   -2.66  O2
+
+**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
+  For ideal gases, phi = 1.
+
+Using solution 12.	24 mM KBr, initial temp 0C
+Using exchange 12.	
+
+-----------------------------Exchange composition------------------------------
+
+X                4.800e-02 mol
+
+	                               Equiv-    Equivalent      Log 
+	Species             Moles      alents      Fraction     Gamma
+
+	KX                4.800e-02   4.800e-02   1.000e+00    -0.000
+
+-----------------------------Solution composition------------------------------
+
+	Elements           Molality       Moles
+
+	Br                2.400e-02   2.400e-02
+	K                 2.400e-02   2.400e-02
+
+----------------------------Description of solution----------------------------
+
+                                       pH  =   7.000      Charge balance
+                                       pe  =  12.957      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm,   0°C)  = 1804
+                          Density (g/cm³)  =   1.00197
+                               Volume (L)  =   1.00089
+                        Viscosity (mPa s)  =   1.78750
+                        Activity of water  =   0.999
+                 Ionic strength (mol/kgw)  =   2.400e-02
+                       Mass of water (kg)  =   1.000e+00
+                 Total alkalinity (eq/kg)  =  -9.945e-08
+                         Temperature (°C)  =   0.00
+                  Electrical balance (eq)  =   9.945e-08
+ Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
+                               Iterations  =  13 (156 overall)
+                                  Total H  = 1.110124e+02
+                                  Total O  = 5.550622e+01
+
+----------------------------Distribution of species----------------------------
+
+                                               Log       Log       Log    mole V
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
+
+   H+              1.128e-07   1.000e-07    -6.948    -7.000    -0.052      0.00
+   OH-             1.336e-08   1.151e-08    -7.874    -7.939    -0.065     -6.05
+   H2O             5.551e+01   9.992e-01     1.744    -0.000     0.000     18.02
+Br            2.400e-02
+   Br-             2.400e-02   2.061e-02    -1.620    -1.686    -0.066     22.49
+H(0)          0.000e+00
+   H2              0.000e+00   0.000e+00   -42.949   -42.947     0.002     28.65
+K             2.400e-02
+   K+              2.400e-02   2.070e-02    -1.620    -1.684    -0.064      7.84
+O(0)          1.011e-15
+   O2              5.053e-16   5.081e-16   -15.296   -15.294     0.002     27.49
+
+------------------------------Saturation indices-------------------------------
+
+  Phase               SI** log IAP   log K(273 K,   1 atm)
+
+  H2(g)           -39.94    -42.95   -3.01  H2
+  H2O(g)           -2.21     -0.00    2.21  H2O
+  O2(g)           -12.64    -15.29   -2.66  O2
+
+**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
+  For ideal gases, phi = 1.
+
+Using solution 13.	24 mM KBr, initial temp 0C
+Using exchange 13.	
+
+-----------------------------Exchange composition------------------------------
+
+X                4.800e-02 mol
+
+	                               Equiv-    Equivalent      Log 
+	Species             Moles      alents      Fraction     Gamma
+
+	KX                4.800e-02   4.800e-02   1.000e+00    -0.000
+
+-----------------------------Solution composition------------------------------
+
+	Elements           Molality       Moles
+
+	Br                2.400e-02   2.400e-02
+	K                 2.400e-02   2.400e-02
+
+----------------------------Description of solution----------------------------
+
+                                       pH  =   7.000      Charge balance
+                                       pe  =  12.957      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm,   0°C)  = 1804
+                          Density (g/cm³)  =   1.00197
+                               Volume (L)  =   1.00089
+                        Viscosity (mPa s)  =   1.78750
+                        Activity of water  =   0.999
+                 Ionic strength (mol/kgw)  =   2.400e-02
+                       Mass of water (kg)  =   1.000e+00
+                 Total alkalinity (eq/kg)  =  -9.945e-08
+                         Temperature (°C)  =   0.00
+                  Electrical balance (eq)  =   9.945e-08
+ Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
+                               Iterations  =  13 (169 overall)
+                                  Total H  = 1.110124e+02
+                                  Total O  = 5.550622e+01
+
+----------------------------Distribution of species----------------------------
+
+                                               Log       Log       Log    mole V
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
+
+   H+              1.128e-07   1.000e-07    -6.948    -7.000    -0.052      0.00
+   OH-             1.336e-08   1.151e-08    -7.874    -7.939    -0.065     -6.05
+   H2O             5.551e+01   9.992e-01     1.744    -0.000     0.000     18.02
+Br            2.400e-02
+   Br-             2.400e-02   2.061e-02    -1.620    -1.686    -0.066     22.49
+H(0)          0.000e+00
+   H2              0.000e+00   0.000e+00   -42.949   -42.947     0.002     28.65
+K             2.400e-02
+   K+              2.400e-02   2.070e-02    -1.620    -1.684    -0.064      7.84
+O(0)          1.011e-15
+   O2              5.053e-16   5.081e-16   -15.296   -15.294     0.002     27.49
+
+------------------------------Saturation indices-------------------------------
+
+  Phase               SI** log IAP   log K(273 K,   1 atm)
+
+  H2(g)           -39.94    -42.95   -3.01  H2
+  H2O(g)           -2.21     -0.00    2.21  H2O
+  O2(g)           -12.64    -15.29   -2.66  O2
+
+**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
+  For ideal gases, phi = 1.
+
+Using solution 14.	24 mM KBr, initial temp 0C
+Using exchange 14.	
+
+-----------------------------Exchange composition------------------------------
+
+X                4.800e-02 mol
+
+	                               Equiv-    Equivalent      Log 
+	Species             Moles      alents      Fraction     Gamma
+
+	KX                4.800e-02   4.800e-02   1.000e+00    -0.000
+
+-----------------------------Solution composition------------------------------
+
+	Elements           Molality       Moles
+
+	Br                2.400e-02   2.400e-02
+	K                 2.400e-02   2.400e-02
+
+----------------------------Description of solution----------------------------
+
+                                       pH  =   7.000      Charge balance
+                                       pe  =  12.957      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm,   0°C)  = 1804
+                          Density (g/cm³)  =   1.00197
+                               Volume (L)  =   1.00089
+                        Viscosity (mPa s)  =   1.78750
+                        Activity of water  =   0.999
+                 Ionic strength (mol/kgw)  =   2.400e-02
+                       Mass of water (kg)  =   1.000e+00
+                 Total alkalinity (eq/kg)  =  -9.945e-08
+                         Temperature (°C)  =   0.00
+                  Electrical balance (eq)  =   9.945e-08
+ Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
+                               Iterations  =  13 (182 overall)
+                                  Total H  = 1.110124e+02
+                                  Total O  = 5.550622e+01
+
+----------------------------Distribution of species----------------------------
+
+                                               Log       Log       Log    mole V
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
+
+   H+              1.128e-07   1.000e-07    -6.948    -7.000    -0.052      0.00
+   OH-             1.336e-08   1.151e-08    -7.874    -7.939    -0.065     -6.05
+   H2O             5.551e+01   9.992e-01     1.744    -0.000     0.000     18.02
+Br            2.400e-02
+   Br-             2.400e-02   2.061e-02    -1.620    -1.686    -0.066     22.49
+H(0)          0.000e+00
+   H2              0.000e+00   0.000e+00   -42.949   -42.947     0.002     28.65
+K             2.400e-02
+   K+              2.400e-02   2.070e-02    -1.620    -1.684    -0.064      7.84
+O(0)          1.011e-15
+   O2              5.053e-16   5.081e-16   -15.296   -15.294     0.002     27.49
+
+------------------------------Saturation indices-------------------------------
+
+  Phase               SI** log IAP   log K(273 K,   1 atm)
+
+  H2(g)           -39.94    -42.95   -3.01  H2
+  H2O(g)           -2.21     -0.00    2.21  H2O
+  O2(g)           -12.64    -15.29   -2.66  O2
+
+**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
+  For ideal gases, phi = 1.
+
+Using solution 15.	24 mM KBr, initial temp 0C
+Using exchange 15.	
+
+-----------------------------Exchange composition------------------------------
+
+X                4.800e-02 mol
+
+	                               Equiv-    Equivalent      Log 
+	Species             Moles      alents      Fraction     Gamma
+
+	KX                4.800e-02   4.800e-02   1.000e+00    -0.000
+
+-----------------------------Solution composition------------------------------
+
+	Elements           Molality       Moles
+
+	Br                2.400e-02   2.400e-02
+	K                 2.400e-02   2.400e-02
+
+----------------------------Description of solution----------------------------
+
+                                       pH  =   7.000      Charge balance
+                                       pe  =  12.957      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm,   0°C)  = 1804
+                          Density (g/cm³)  =   1.00197
+                               Volume (L)  =   1.00089
+                        Viscosity (mPa s)  =   1.78750
+                        Activity of water  =   0.999
+                 Ionic strength (mol/kgw)  =   2.400e-02
+                       Mass of water (kg)  =   1.000e+00
+                 Total alkalinity (eq/kg)  =  -9.945e-08
+                         Temperature (°C)  =   0.00
+                  Electrical balance (eq)  =   9.945e-08
+ Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
+                               Iterations  =  13 (195 overall)
+                                  Total H  = 1.110124e+02
+                                  Total O  = 5.550622e+01
+
+----------------------------Distribution of species----------------------------
+
+                                               Log       Log       Log    mole V
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
+
+   H+              1.128e-07   1.000e-07    -6.948    -7.000    -0.052      0.00
+   OH-             1.336e-08   1.151e-08    -7.874    -7.939    -0.065     -6.05
+   H2O             5.551e+01   9.992e-01     1.744    -0.000     0.000     18.02
+Br            2.400e-02
+   Br-             2.400e-02   2.061e-02    -1.620    -1.686    -0.066     22.49
+H(0)          0.000e+00
+   H2              0.000e+00   0.000e+00   -42.949   -42.947     0.002     28.65
+K             2.400e-02
+   K+              2.400e-02   2.070e-02    -1.620    -1.684    -0.064      7.84
+O(0)          1.011e-15
+   O2              5.053e-16   5.081e-16   -15.296   -15.294     0.002     27.49
+
+------------------------------Saturation indices-------------------------------
+
+  Phase               SI** log IAP   log K(273 K,   1 atm)
+
+  H2(g)           -39.94    -42.95   -3.01  H2
+  H2O(g)           -2.21     -0.00    2.21  H2O
+  O2(g)           -12.64    -15.29   -2.66  O2
+
+**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
+  For ideal gases, phi = 1.
+
+Using solution 16.	24 mM KBr, initial temp 0C
+Using exchange 16.	
+
+-----------------------------Exchange composition------------------------------
+
+X                4.800e-02 mol
+
+	                               Equiv-    Equivalent      Log 
+	Species             Moles      alents      Fraction     Gamma
+
+	KX                4.800e-02   4.800e-02   1.000e+00    -0.000
+
+-----------------------------Solution composition------------------------------
+
+	Elements           Molality       Moles
+
+	Br                2.400e-02   2.400e-02
+	K                 2.400e-02   2.400e-02
+
+----------------------------Description of solution----------------------------
+
+                                       pH  =   7.000      Charge balance
+                                       pe  =  12.957      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm,   0°C)  = 1804
+                          Density (g/cm³)  =   1.00197
+                               Volume (L)  =   1.00089
+                        Viscosity (mPa s)  =   1.78750
+                        Activity of water  =   0.999
+                 Ionic strength (mol/kgw)  =   2.400e-02
+                       Mass of water (kg)  =   1.000e+00
+                 Total alkalinity (eq/kg)  =  -9.945e-08
+                         Temperature (°C)  =   0.00
+                  Electrical balance (eq)  =   9.945e-08
+ Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
+                               Iterations  =  13 (208 overall)
+                                  Total H  = 1.110124e+02
+                                  Total O  = 5.550622e+01
+
+----------------------------Distribution of species----------------------------
+
+                                               Log       Log       Log    mole V
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
+
+   H+              1.128e-07   1.000e-07    -6.948    -7.000    -0.052      0.00
+   OH-             1.336e-08   1.151e-08    -7.874    -7.939    -0.065     -6.05
+   H2O             5.551e+01   9.992e-01     1.744    -0.000     0.000     18.02
+Br            2.400e-02
+   Br-             2.400e-02   2.061e-02    -1.620    -1.686    -0.066     22.49
+H(0)          0.000e+00
+   H2              0.000e+00   0.000e+00   -42.949   -42.947     0.002     28.65
+K             2.400e-02
+   K+              2.400e-02   2.070e-02    -1.620    -1.684    -0.064      7.84
+O(0)          1.011e-15
+   O2              5.053e-16   5.081e-16   -15.296   -15.294     0.002     27.49
+
+------------------------------Saturation indices-------------------------------
+
+  Phase               SI** log IAP   log K(273 K,   1 atm)
+
+  H2(g)           -39.94    -42.95   -3.01  H2
+  H2O(g)           -2.21     -0.00    2.21  H2O
+  O2(g)           -12.64    -15.29   -2.66  O2
+
+**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
+  For ideal gases, phi = 1.
+
+Using solution 17.	24 mM KBr, initial temp 0C
+Using exchange 17.	
+
+-----------------------------Exchange composition------------------------------
+
+X                4.800e-02 mol
+
+	                               Equiv-    Equivalent      Log 
+	Species             Moles      alents      Fraction     Gamma
+
+	KX                4.800e-02   4.800e-02   1.000e+00    -0.000
+
+-----------------------------Solution composition------------------------------
+
+	Elements           Molality       Moles
+
+	Br                2.400e-02   2.400e-02
+	K                 2.400e-02   2.400e-02
+
+----------------------------Description of solution----------------------------
+
+                                       pH  =   7.000      Charge balance
+                                       pe  =  12.957      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm,   0°C)  = 1804
+                          Density (g/cm³)  =   1.00197
+                               Volume (L)  =   1.00089
+                        Viscosity (mPa s)  =   1.78750
+                        Activity of water  =   0.999
+                 Ionic strength (mol/kgw)  =   2.400e-02
+                       Mass of water (kg)  =   1.000e+00
+                 Total alkalinity (eq/kg)  =  -9.945e-08
+                         Temperature (°C)  =   0.00
+                  Electrical balance (eq)  =   9.945e-08
+ Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
+                               Iterations  =  13 (221 overall)
+                                  Total H  = 1.110124e+02
+                                  Total O  = 5.550622e+01
+
+----------------------------Distribution of species----------------------------
+
+                                               Log       Log       Log    mole V
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
+
+   H+              1.128e-07   1.000e-07    -6.948    -7.000    -0.052      0.00
+   OH-             1.336e-08   1.151e-08    -7.874    -7.939    -0.065     -6.05
+   H2O             5.551e+01   9.992e-01     1.744    -0.000     0.000     18.02
+Br            2.400e-02
+   Br-             2.400e-02   2.061e-02    -1.620    -1.686    -0.066     22.49
+H(0)          0.000e+00
+   H2              0.000e+00   0.000e+00   -42.949   -42.947     0.002     28.65
+K             2.400e-02
+   K+              2.400e-02   2.070e-02    -1.620    -1.684    -0.064      7.84
+O(0)          1.011e-15
+   O2              5.053e-16   5.081e-16   -15.296   -15.294     0.002     27.49
+
+------------------------------Saturation indices-------------------------------
+
+  Phase               SI** log IAP   log K(273 K,   1 atm)
+
+  H2(g)           -39.94    -42.95   -3.01  H2
+  H2O(g)           -2.21     -0.00    2.21  H2O
+  O2(g)           -12.64    -15.29   -2.66  O2
+
+**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
+  For ideal gases, phi = 1.
+
+Using solution 18.	24 mM KBr, initial temp 0C
+Using exchange 18.	
+
+-----------------------------Exchange composition------------------------------
+
+X                4.800e-02 mol
+
+	                               Equiv-    Equivalent      Log 
+	Species             Moles      alents      Fraction     Gamma
+
+	KX                4.800e-02   4.800e-02   1.000e+00    -0.000
+
+-----------------------------Solution composition------------------------------
+
+	Elements           Molality       Moles
+
+	Br                2.400e-02   2.400e-02
+	K                 2.400e-02   2.400e-02
+
+----------------------------Description of solution----------------------------
+
+                                       pH  =   7.000      Charge balance
+                                       pe  =  12.957      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm,   0°C)  = 1804
+                          Density (g/cm³)  =   1.00197
+                               Volume (L)  =   1.00089
+                        Viscosity (mPa s)  =   1.78750
+                        Activity of water  =   0.999
+                 Ionic strength (mol/kgw)  =   2.400e-02
+                       Mass of water (kg)  =   1.000e+00
+                 Total alkalinity (eq/kg)  =  -9.945e-08
+                         Temperature (°C)  =   0.00
+                  Electrical balance (eq)  =   9.945e-08
+ Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
+                               Iterations  =  13 (234 overall)
+                                  Total H  = 1.110124e+02
+                                  Total O  = 5.550622e+01
+
+----------------------------Distribution of species----------------------------
+
+                                               Log       Log       Log    mole V
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
+
+   H+              1.128e-07   1.000e-07    -6.948    -7.000    -0.052      0.00
+   OH-             1.336e-08   1.151e-08    -7.874    -7.939    -0.065     -6.05
+   H2O             5.551e+01   9.992e-01     1.744    -0.000     0.000     18.02
+Br            2.400e-02
+   Br-             2.400e-02   2.061e-02    -1.620    -1.686    -0.066     22.49
+H(0)          0.000e+00
+   H2              0.000e+00   0.000e+00   -42.949   -42.947     0.002     28.65
+K             2.400e-02
+   K+              2.400e-02   2.070e-02    -1.620    -1.684    -0.064      7.84
+O(0)          1.011e-15
+   O2              5.053e-16   5.081e-16   -15.296   -15.294     0.002     27.49
+
+------------------------------Saturation indices-------------------------------
+
+  Phase               SI** log IAP   log K(273 K,   1 atm)
+
+  H2(g)           -39.94    -42.95   -3.01  H2
+  H2O(g)           -2.21     -0.00    2.21  H2O
+  O2(g)           -12.64    -15.29   -2.66  O2
+
+**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
+  For ideal gases, phi = 1.
+
+Using solution 19.	24 mM KBr, initial temp 0C
+Using exchange 19.	
+
+-----------------------------Exchange composition------------------------------
+
+X                4.800e-02 mol
+
+	                               Equiv-    Equivalent      Log 
+	Species             Moles      alents      Fraction     Gamma
+
+	KX                4.800e-02   4.800e-02   1.000e+00    -0.000
+
+-----------------------------Solution composition------------------------------
+
+	Elements           Molality       Moles
+
+	Br                2.400e-02   2.400e-02
+	K                 2.400e-02   2.400e-02
+
+----------------------------Description of solution----------------------------
+
+                                       pH  =   7.000      Charge balance
+                                       pe  =  12.957      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm,   0°C)  = 1804
+                          Density (g/cm³)  =   1.00197
+                               Volume (L)  =   1.00089
+                        Viscosity (mPa s)  =   1.78750
+                        Activity of water  =   0.999
+                 Ionic strength (mol/kgw)  =   2.400e-02
+                       Mass of water (kg)  =   1.000e+00
+                 Total alkalinity (eq/kg)  =  -9.945e-08
+                         Temperature (°C)  =   0.00
+                  Electrical balance (eq)  =   9.945e-08
+ Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
+                               Iterations  =  13 (247 overall)
+                                  Total H  = 1.110124e+02
+                                  Total O  = 5.550622e+01
+
+----------------------------Distribution of species----------------------------
+
+                                               Log       Log       Log    mole V
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
+
+   H+              1.128e-07   1.000e-07    -6.948    -7.000    -0.052      0.00
+   OH-             1.336e-08   1.151e-08    -7.874    -7.939    -0.065     -6.05
+   H2O             5.551e+01   9.992e-01     1.744    -0.000     0.000     18.02
+Br            2.400e-02
+   Br-             2.400e-02   2.061e-02    -1.620    -1.686    -0.066     22.49
+H(0)          0.000e+00
+   H2              0.000e+00   0.000e+00   -42.949   -42.947     0.002     28.65
+K             2.400e-02
+   K+              2.400e-02   2.070e-02    -1.620    -1.684    -0.064      7.84
+O(0)          1.011e-15
+   O2              5.053e-16   5.081e-16   -15.296   -15.294     0.002     27.49
+
+------------------------------Saturation indices-------------------------------
+
+  Phase               SI** log IAP   log K(273 K,   1 atm)
+
+  H2(g)           -39.94    -42.95   -3.01  H2
+  H2O(g)           -2.21     -0.00    2.21  H2O
+  O2(g)           -12.64    -15.29   -2.66  O2
+
+**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
+  For ideal gases, phi = 1.
+
+Using solution 20.	24 mM KBr, initial temp 0C
+Using exchange 20.	
+
+-----------------------------Exchange composition------------------------------
+
+X                4.800e-02 mol
+
+	                               Equiv-    Equivalent      Log 
+	Species             Moles      alents      Fraction     Gamma
+
+	KX                4.800e-02   4.800e-02   1.000e+00    -0.000
+
+-----------------------------Solution composition------------------------------
+
+	Elements           Molality       Moles
+
+	Br                2.400e-02   2.400e-02
+	K                 2.400e-02   2.400e-02
+
+----------------------------Description of solution----------------------------
+
+                                       pH  =   7.000      Charge balance
+                                       pe  =  12.957      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm,   0°C)  = 1804
+                          Density (g/cm³)  =   1.00197
+                               Volume (L)  =   1.00089
+                        Viscosity (mPa s)  =   1.78750
+                        Activity of water  =   0.999
+                 Ionic strength (mol/kgw)  =   2.400e-02
+                       Mass of water (kg)  =   1.000e+00
+                 Total alkalinity (eq/kg)  =  -9.945e-08
+                         Temperature (°C)  =   0.00
+                  Electrical balance (eq)  =   9.945e-08
+ Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
+                               Iterations  =  13 (260 overall)
+                                  Total H  = 1.110124e+02
+                                  Total O  = 5.550622e+01
+
+----------------------------Distribution of species----------------------------
+
+                                               Log       Log       Log    mole V
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
+
+   H+              1.128e-07   1.000e-07    -6.948    -7.000    -0.052      0.00
+   OH-             1.336e-08   1.151e-08    -7.874    -7.939    -0.065     -6.05
+   H2O             5.551e+01   9.992e-01     1.744    -0.000     0.000     18.02
+Br            2.400e-02
+   Br-             2.400e-02   2.061e-02    -1.620    -1.686    -0.066     22.49
+H(0)          0.000e+00
+   H2              0.000e+00   0.000e+00   -42.949   -42.947     0.002     28.65
+K             2.400e-02
+   K+              2.400e-02   2.070e-02    -1.620    -1.684    -0.064      7.84
+O(0)          1.011e-15
+   O2              5.053e-16   5.081e-16   -15.296   -15.294     0.002     27.49
+
+------------------------------Saturation indices-------------------------------
+
+  Phase               SI** log IAP   log K(273 K,   1 atm)
+
+  H2(g)           -39.94    -42.95   -3.01  H2
+  H2O(g)           -2.21     -0.00    2.21  H2O
+  O2(g)           -12.64    -15.29   -2.66  O2
+
+**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
+  For ideal gases, phi = 1.
+
+Using solution 21.	24 mM KBr, initial temp 0C
+Using exchange 21.	
+
+-----------------------------Exchange composition------------------------------
+
+X                4.800e-02 mol
+
+	                               Equiv-    Equivalent      Log 
+	Species             Moles      alents      Fraction     Gamma
+
+	KX                4.800e-02   4.800e-02   1.000e+00    -0.000
+
+-----------------------------Solution composition------------------------------
+
+	Elements           Molality       Moles
+
+	Br                2.400e-02   2.400e-02
+	K                 2.400e-02   2.400e-02
+
+----------------------------Description of solution----------------------------
+
+                                       pH  =   7.000      Charge balance
+                                       pe  =  12.957      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm,   0°C)  = 1804
+                          Density (g/cm³)  =   1.00197
+                               Volume (L)  =   1.00089
+                        Viscosity (mPa s)  =   1.78750
+                        Activity of water  =   0.999
+                 Ionic strength (mol/kgw)  =   2.400e-02
+                       Mass of water (kg)  =   1.000e+00
+                 Total alkalinity (eq/kg)  =  -9.945e-08
+                         Temperature (°C)  =   0.00
+                  Electrical balance (eq)  =   9.945e-08
+ Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
+                               Iterations  =  13 (273 overall)
+                                  Total H  = 1.110124e+02
+                                  Total O  = 5.550622e+01
+
+----------------------------Distribution of species----------------------------
+
+                                               Log       Log       Log    mole V
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
+
+   H+              1.128e-07   1.000e-07    -6.948    -7.000    -0.052      0.00
+   OH-             1.336e-08   1.151e-08    -7.874    -7.939    -0.065     -6.05
+   H2O             5.551e+01   9.992e-01     1.744    -0.000     0.000     18.02
+Br            2.400e-02
+   Br-             2.400e-02   2.061e-02    -1.620    -1.686    -0.066     22.49
+H(0)          0.000e+00
+   H2              0.000e+00   0.000e+00   -42.949   -42.947     0.002     28.65
+K             2.400e-02
+   K+              2.400e-02   2.070e-02    -1.620    -1.684    -0.064      7.84
+O(0)          1.011e-15
+   O2              5.053e-16   5.081e-16   -15.296   -15.294     0.002     27.49
+
+------------------------------Saturation indices-------------------------------
+
+  Phase               SI** log IAP   log K(273 K,   1 atm)
+
+  H2(g)           -39.94    -42.95   -3.01  H2
+  H2O(g)           -2.21     -0.00    2.21  H2O
+  O2(g)           -12.64    -15.29   -2.66  O2
+
+**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
+  For ideal gases, phi = 1.
+
+Using solution 22.	24 mM KBr, initial temp 0C
+Using exchange 22.	
+
+-----------------------------Exchange composition------------------------------
+
+X                4.800e-02 mol
+
+	                               Equiv-    Equivalent      Log 
+	Species             Moles      alents      Fraction     Gamma
+
+	KX                4.800e-02   4.800e-02   1.000e+00    -0.000
+
+-----------------------------Solution composition------------------------------
+
+	Elements           Molality       Moles
+
+	Br                2.400e-02   2.400e-02
+	K                 2.400e-02   2.400e-02
+
+----------------------------Description of solution----------------------------
+
+                                       pH  =   7.000      Charge balance
+                                       pe  =  12.957      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm,   0°C)  = 1804
+                          Density (g/cm³)  =   1.00197
+                               Volume (L)  =   1.00089
+                        Viscosity (mPa s)  =   1.78750
+                        Activity of water  =   0.999
+                 Ionic strength (mol/kgw)  =   2.400e-02
+                       Mass of water (kg)  =   1.000e+00
+                 Total alkalinity (eq/kg)  =  -9.945e-08
+                         Temperature (°C)  =   0.00
+                  Electrical balance (eq)  =   9.945e-08
+ Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
+                               Iterations  =  13 (286 overall)
+                                  Total H  = 1.110124e+02
+                                  Total O  = 5.550622e+01
+
+----------------------------Distribution of species----------------------------
+
+                                               Log       Log       Log    mole V
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
+
+   H+              1.128e-07   1.000e-07    -6.948    -7.000    -0.052      0.00
+   OH-             1.336e-08   1.151e-08    -7.874    -7.939    -0.065     -6.05
+   H2O             5.551e+01   9.992e-01     1.744    -0.000     0.000     18.02
+Br            2.400e-02
+   Br-             2.400e-02   2.061e-02    -1.620    -1.686    -0.066     22.49
+H(0)          0.000e+00
+   H2              0.000e+00   0.000e+00   -42.949   -42.947     0.002     28.65
+K             2.400e-02
+   K+              2.400e-02   2.070e-02    -1.620    -1.684    -0.064      7.84
+O(0)          1.011e-15
+   O2              5.053e-16   5.081e-16   -15.296   -15.294     0.002     27.49
+
+------------------------------Saturation indices-------------------------------
+
+  Phase               SI** log IAP   log K(273 K,   1 atm)
+
+  H2(g)           -39.94    -42.95   -3.01  H2
+  H2O(g)           -2.21     -0.00    2.21  H2O
+  O2(g)           -12.64    -15.29   -2.66  O2
+
+**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
+  For ideal gases, phi = 1.
+
+Using solution 23.	24 mM KBr, initial temp 0C
+Using exchange 23.	
+
+-----------------------------Exchange composition------------------------------
+
+X                4.800e-02 mol
+
+	                               Equiv-    Equivalent      Log 
+	Species             Moles      alents      Fraction     Gamma
+
+	KX                4.800e-02   4.800e-02   1.000e+00    -0.000
+
+-----------------------------Solution composition------------------------------
+
+	Elements           Molality       Moles
+
+	Br                2.400e-02   2.400e-02
+	K                 2.400e-02   2.400e-02
+
+----------------------------Description of solution----------------------------
+
+                                       pH  =   7.000      Charge balance
+                                       pe  =  12.957      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm,   0°C)  = 1804
+                          Density (g/cm³)  =   1.00197
+                               Volume (L)  =   1.00089
+                        Viscosity (mPa s)  =   1.78750
+                        Activity of water  =   0.999
+                 Ionic strength (mol/kgw)  =   2.400e-02
+                       Mass of water (kg)  =   1.000e+00
+                 Total alkalinity (eq/kg)  =  -9.945e-08
+                         Temperature (°C)  =   0.00
+                  Electrical balance (eq)  =   9.945e-08
+ Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
+                               Iterations  =  13 (299 overall)
+                                  Total H  = 1.110124e+02
+                                  Total O  = 5.550622e+01
+
+----------------------------Distribution of species----------------------------
+
+                                               Log       Log       Log    mole V
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
+
+   H+              1.128e-07   1.000e-07    -6.948    -7.000    -0.052      0.00
+   OH-             1.336e-08   1.151e-08    -7.874    -7.939    -0.065     -6.05
+   H2O             5.551e+01   9.992e-01     1.744    -0.000     0.000     18.02
+Br            2.400e-02
+   Br-             2.400e-02   2.061e-02    -1.620    -1.686    -0.066     22.49
+H(0)          0.000e+00
+   H2              0.000e+00   0.000e+00   -42.949   -42.947     0.002     28.65
+K             2.400e-02
+   K+              2.400e-02   2.070e-02    -1.620    -1.684    -0.064      7.84
+O(0)          1.011e-15
+   O2              5.053e-16   5.081e-16   -15.296   -15.294     0.002     27.49
+
+------------------------------Saturation indices-------------------------------
+
+  Phase               SI** log IAP   log K(273 K,   1 atm)
+
+  H2(g)           -39.94    -42.95   -3.01  H2
+  H2O(g)           -2.21     -0.00    2.21  H2O
+  O2(g)           -12.64    -15.29   -2.66  O2
+
+**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
+  For ideal gases, phi = 1.
+
+Using solution 24.	24 mM KBr, initial temp 0C
+Using exchange 24.	
+
+-----------------------------Exchange composition------------------------------
+
+X                4.800e-02 mol
+
+	                               Equiv-    Equivalent      Log 
+	Species             Moles      alents      Fraction     Gamma
+
+	KX                4.800e-02   4.800e-02   1.000e+00    -0.000
+
+-----------------------------Solution composition------------------------------
+
+	Elements           Molality       Moles
+
+	Br                2.400e-02   2.400e-02
+	K                 2.400e-02   2.400e-02
+
+----------------------------Description of solution----------------------------
+
+                                       pH  =   7.000      Charge balance
+                                       pe  =  12.957      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm,   0°C)  = 1804
+                          Density (g/cm³)  =   1.00197
+                               Volume (L)  =   1.00089
+                        Viscosity (mPa s)  =   1.78750
+                        Activity of water  =   0.999
+                 Ionic strength (mol/kgw)  =   2.400e-02
+                       Mass of water (kg)  =   1.000e+00
+                 Total alkalinity (eq/kg)  =  -9.945e-08
+                         Temperature (°C)  =   0.00
+                  Electrical balance (eq)  =   9.945e-08
+ Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
+                               Iterations  =  13 (312 overall)
+                                  Total H  = 1.110124e+02
+                                  Total O  = 5.550622e+01
+
+----------------------------Distribution of species----------------------------
+
+                                               Log       Log       Log    mole V
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
+
+   H+              1.128e-07   1.000e-07    -6.948    -7.000    -0.052      0.00
+   OH-             1.336e-08   1.151e-08    -7.874    -7.939    -0.065     -6.05
+   H2O             5.551e+01   9.992e-01     1.744    -0.000     0.000     18.02
+Br            2.400e-02
+   Br-             2.400e-02   2.061e-02    -1.620    -1.686    -0.066     22.49
+H(0)          0.000e+00
+   H2              0.000e+00   0.000e+00   -42.949   -42.947     0.002     28.65
+K             2.400e-02
+   K+              2.400e-02   2.070e-02    -1.620    -1.684    -0.064      7.84
+O(0)          1.011e-15
+   O2              5.053e-16   5.081e-16   -15.296   -15.294     0.002     27.49
+
+------------------------------Saturation indices-------------------------------
+
+  Phase               SI** log IAP   log K(273 K,   1 atm)
+
+  H2(g)           -39.94    -42.95   -3.01  H2
+  H2O(g)           -2.21     -0.00    2.21  H2O
+  O2(g)           -12.64    -15.29   -2.66  O2
+
+**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
+  For ideal gases, phi = 1.
+
+Using solution 25.	24 mM KBr, initial temp 0C
+Using exchange 25.	
+
+-----------------------------Exchange composition------------------------------
+
+X                4.800e-02 mol
+
+	                               Equiv-    Equivalent      Log 
+	Species             Moles      alents      Fraction     Gamma
+
+	KX                4.800e-02   4.800e-02   1.000e+00    -0.000
+
+-----------------------------Solution composition------------------------------
+
+	Elements           Molality       Moles
+
+	Br                2.400e-02   2.400e-02
+	K                 2.400e-02   2.400e-02
+
+----------------------------Description of solution----------------------------
+
+                                       pH  =   7.000      Charge balance
+                                       pe  =  12.957      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm,   0°C)  = 1804
+                          Density (g/cm³)  =   1.00197
+                               Volume (L)  =   1.00089
+                        Viscosity (mPa s)  =   1.78750
+                        Activity of water  =   0.999
+                 Ionic strength (mol/kgw)  =   2.400e-02
+                       Mass of water (kg)  =   1.000e+00
+                 Total alkalinity (eq/kg)  =  -9.945e-08
+                         Temperature (°C)  =   0.00
+                  Electrical balance (eq)  =   9.945e-08
+ Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
+                               Iterations  =  13 (325 overall)
+                                  Total H  = 1.110124e+02
+                                  Total O  = 5.550622e+01
+
+----------------------------Distribution of species----------------------------
+
+                                               Log       Log       Log    mole V
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
+
+   H+              1.128e-07   1.000e-07    -6.948    -7.000    -0.052      0.00
+   OH-             1.336e-08   1.151e-08    -7.874    -7.939    -0.065     -6.05
+   H2O             5.551e+01   9.992e-01     1.744    -0.000     0.000     18.02
+Br            2.400e-02
+   Br-             2.400e-02   2.061e-02    -1.620    -1.686    -0.066     22.49
+H(0)          0.000e+00
+   H2              0.000e+00   0.000e+00   -42.949   -42.947     0.002     28.65
+K             2.400e-02
+   K+              2.400e-02   2.070e-02    -1.620    -1.684    -0.064      7.84
+O(0)          1.011e-15
+   O2              5.053e-16   5.081e-16   -15.296   -15.294     0.002     27.49
+
+------------------------------Saturation indices-------------------------------
+
+  Phase               SI** log IAP   log K(273 K,   1 atm)
+
+  H2(g)           -39.94    -42.95   -3.01  H2
+  H2O(g)           -2.21     -0.00    2.21  H2O
+  O2(g)           -12.64    -15.29   -2.66  O2
+
+**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
+  For ideal gases, phi = 1.
+
+Using solution 26.	24 mM KBr, initial temp 0C
+Using exchange 26.	
+
+-----------------------------Exchange composition------------------------------
+
+X                4.800e-02 mol
+
+	                               Equiv-    Equivalent      Log 
+	Species             Moles      alents      Fraction     Gamma
+
+	KX                4.800e-02   4.800e-02   1.000e+00    -0.000
+
+-----------------------------Solution composition------------------------------
+
+	Elements           Molality       Moles
+
+	Br                2.400e-02   2.400e-02
+	K                 2.400e-02   2.400e-02
+
+----------------------------Description of solution----------------------------
+
+                                       pH  =   7.000      Charge balance
+                                       pe  =  12.957      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm,   0°C)  = 1804
+                          Density (g/cm³)  =   1.00197
+                               Volume (L)  =   1.00089
+                        Viscosity (mPa s)  =   1.78750
+                        Activity of water  =   0.999
+                 Ionic strength (mol/kgw)  =   2.400e-02
+                       Mass of water (kg)  =   1.000e+00
+                 Total alkalinity (eq/kg)  =  -9.945e-08
+                         Temperature (°C)  =   0.00
+                  Electrical balance (eq)  =   9.945e-08
+ Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
+                               Iterations  =  13 (338 overall)
+                                  Total H  = 1.110124e+02
+                                  Total O  = 5.550622e+01
+
+----------------------------Distribution of species----------------------------
+
+                                               Log       Log       Log    mole V
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
+
+   H+              1.128e-07   1.000e-07    -6.948    -7.000    -0.052      0.00
+   OH-             1.336e-08   1.151e-08    -7.874    -7.939    -0.065     -6.05
+   H2O             5.551e+01   9.992e-01     1.744    -0.000     0.000     18.02
+Br            2.400e-02
+   Br-             2.400e-02   2.061e-02    -1.620    -1.686    -0.066     22.49
+H(0)          0.000e+00
+   H2              0.000e+00   0.000e+00   -42.949   -42.947     0.002     28.65
+K             2.400e-02
+   K+              2.400e-02   2.070e-02    -1.620    -1.684    -0.064      7.84
+O(0)          1.011e-15
+   O2              5.053e-16   5.081e-16   -15.296   -15.294     0.002     27.49
+
+------------------------------Saturation indices-------------------------------
+
+  Phase               SI** log IAP   log K(273 K,   1 atm)
+
+  H2(g)           -39.94    -42.95   -3.01  H2
+  H2O(g)           -2.21     -0.00    2.21  H2O
+  O2(g)           -12.64    -15.29   -2.66  O2
+
+**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
+  For ideal gases, phi = 1.
+
+Using solution 27.	24 mM KBr, initial temp 0C
+Using exchange 27.	
+
+-----------------------------Exchange composition------------------------------
+
+X                4.800e-02 mol
+
+	                               Equiv-    Equivalent      Log 
+	Species             Moles      alents      Fraction     Gamma
+
+	KX                4.800e-02   4.800e-02   1.000e+00    -0.000
+
+-----------------------------Solution composition------------------------------
+
+	Elements           Molality       Moles
+
+	Br                2.400e-02   2.400e-02
+	K                 2.400e-02   2.400e-02
+
+----------------------------Description of solution----------------------------
+
+                                       pH  =   7.000      Charge balance
+                                       pe  =  12.957      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm,   0°C)  = 1804
+                          Density (g/cm³)  =   1.00197
+                               Volume (L)  =   1.00089
+                        Viscosity (mPa s)  =   1.78750
+                        Activity of water  =   0.999
+                 Ionic strength (mol/kgw)  =   2.400e-02
+                       Mass of water (kg)  =   1.000e+00
+                 Total alkalinity (eq/kg)  =  -9.945e-08
+                         Temperature (°C)  =   0.00
+                  Electrical balance (eq)  =   9.945e-08
+ Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
+                               Iterations  =  13 (351 overall)
+                                  Total H  = 1.110124e+02
+                                  Total O  = 5.550622e+01
+
+----------------------------Distribution of species----------------------------
+
+                                               Log       Log       Log    mole V
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
+
+   H+              1.128e-07   1.000e-07    -6.948    -7.000    -0.052      0.00
+   OH-             1.336e-08   1.151e-08    -7.874    -7.939    -0.065     -6.05
+   H2O             5.551e+01   9.992e-01     1.744    -0.000     0.000     18.02
+Br            2.400e-02
+   Br-             2.400e-02   2.061e-02    -1.620    -1.686    -0.066     22.49
+H(0)          0.000e+00
+   H2              0.000e+00   0.000e+00   -42.949   -42.947     0.002     28.65
+K             2.400e-02
+   K+              2.400e-02   2.070e-02    -1.620    -1.684    -0.064      7.84
+O(0)          1.011e-15
+   O2              5.053e-16   5.081e-16   -15.296   -15.294     0.002     27.49
+
+------------------------------Saturation indices-------------------------------
+
+  Phase               SI** log IAP   log K(273 K,   1 atm)
+
+  H2(g)           -39.94    -42.95   -3.01  H2
+  H2O(g)           -2.21     -0.00    2.21  H2O
+  O2(g)           -12.64    -15.29   -2.66  O2
+
+**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
+  For ideal gases, phi = 1.
+
+Using solution 28.	24 mM KBr, initial temp 0C
+Using exchange 28.	
+
+-----------------------------Exchange composition------------------------------
+
+X                4.800e-02 mol
+
+	                               Equiv-    Equivalent      Log 
+	Species             Moles      alents      Fraction     Gamma
+
+	KX                4.800e-02   4.800e-02   1.000e+00    -0.000
+
+-----------------------------Solution composition------------------------------
+
+	Elements           Molality       Moles
+
+	Br                2.400e-02   2.400e-02
+	K                 2.400e-02   2.400e-02
+
+----------------------------Description of solution----------------------------
+
+                                       pH  =   7.000      Charge balance
+                                       pe  =  12.957      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm,   0°C)  = 1804
+                          Density (g/cm³)  =   1.00197
+                               Volume (L)  =   1.00089
+                        Viscosity (mPa s)  =   1.78750
+                        Activity of water  =   0.999
+                 Ionic strength (mol/kgw)  =   2.400e-02
+                       Mass of water (kg)  =   1.000e+00
+                 Total alkalinity (eq/kg)  =  -9.945e-08
+                         Temperature (°C)  =   0.00
+                  Electrical balance (eq)  =   9.945e-08
+ Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
+                               Iterations  =  13 (364 overall)
+                                  Total H  = 1.110124e+02
+                                  Total O  = 5.550622e+01
+
+----------------------------Distribution of species----------------------------
+
+                                               Log       Log       Log    mole V
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
+
+   H+              1.128e-07   1.000e-07    -6.948    -7.000    -0.052      0.00
+   OH-             1.336e-08   1.151e-08    -7.874    -7.939    -0.065     -6.05
+   H2O             5.551e+01   9.992e-01     1.744    -0.000     0.000     18.02
+Br            2.400e-02
+   Br-             2.400e-02   2.061e-02    -1.620    -1.686    -0.066     22.49
+H(0)          0.000e+00
+   H2              0.000e+00   0.000e+00   -42.949   -42.947     0.002     28.65
+K             2.400e-02
+   K+              2.400e-02   2.070e-02    -1.620    -1.684    -0.064      7.84
+O(0)          1.011e-15
+   O2              5.053e-16   5.081e-16   -15.296   -15.294     0.002     27.49
+
+------------------------------Saturation indices-------------------------------
+
+  Phase               SI** log IAP   log K(273 K,   1 atm)
+
+  H2(g)           -39.94    -42.95   -3.01  H2
+  H2O(g)           -2.21     -0.00    2.21  H2O
+  O2(g)           -12.64    -15.29   -2.66  O2
+
+**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
+  For ideal gases, phi = 1.
+
+Using solution 29.	24 mM KBr, initial temp 0C
+Using exchange 29.	
+
+-----------------------------Exchange composition------------------------------
+
+X                4.800e-02 mol
+
+	                               Equiv-    Equivalent      Log 
+	Species             Moles      alents      Fraction     Gamma
+
+	KX                4.800e-02   4.800e-02   1.000e+00    -0.000
+
+-----------------------------Solution composition------------------------------
+
+	Elements           Molality       Moles
+
+	Br                2.400e-02   2.400e-02
+	K                 2.400e-02   2.400e-02
+
+----------------------------Description of solution----------------------------
+
+                                       pH  =   7.000      Charge balance
+                                       pe  =  12.957      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm,   0°C)  = 1804
+                          Density (g/cm³)  =   1.00197
+                               Volume (L)  =   1.00089
+                        Viscosity (mPa s)  =   1.78750
+                        Activity of water  =   0.999
+                 Ionic strength (mol/kgw)  =   2.400e-02
+                       Mass of water (kg)  =   1.000e+00
+                 Total alkalinity (eq/kg)  =  -9.945e-08
+                         Temperature (°C)  =   0.00
+                  Electrical balance (eq)  =   9.945e-08
+ Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
+                               Iterations  =  13 (377 overall)
+                                  Total H  = 1.110124e+02
+                                  Total O  = 5.550622e+01
+
+----------------------------Distribution of species----------------------------
+
+                                               Log       Log       Log    mole V
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
+
+   H+              1.128e-07   1.000e-07    -6.948    -7.000    -0.052      0.00
+   OH-             1.336e-08   1.151e-08    -7.874    -7.939    -0.065     -6.05
+   H2O             5.551e+01   9.992e-01     1.744    -0.000     0.000     18.02
+Br            2.400e-02
+   Br-             2.400e-02   2.061e-02    -1.620    -1.686    -0.066     22.49
+H(0)          0.000e+00
+   H2              0.000e+00   0.000e+00   -42.949   -42.947     0.002     28.65
+K             2.400e-02
+   K+              2.400e-02   2.070e-02    -1.620    -1.684    -0.064      7.84
+O(0)          1.011e-15
+   O2              5.053e-16   5.081e-16   -15.296   -15.294     0.002     27.49
+
+------------------------------Saturation indices-------------------------------
+
+  Phase               SI** log IAP   log K(273 K,   1 atm)
+
+  H2(g)           -39.94    -42.95   -3.01  H2
+  H2O(g)           -2.21     -0.00    2.21  H2O
+  O2(g)           -12.64    -15.29   -2.66  O2
+
+**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
+  For ideal gases, phi = 1.
+
+Using solution 30.	24 mM KBr, initial temp 0C
+Using exchange 30.	
+
+-----------------------------Exchange composition------------------------------
+
+X                4.800e-02 mol
+
+	                               Equiv-    Equivalent      Log 
+	Species             Moles      alents      Fraction     Gamma
+
+	KX                4.800e-02   4.800e-02   1.000e+00    -0.000
+
+-----------------------------Solution composition------------------------------
+
+	Elements           Molality       Moles
+
+	Br                2.400e-02   2.400e-02
+	K                 2.400e-02   2.400e-02
+
+----------------------------Description of solution----------------------------
+
+                                       pH  =   7.000      Charge balance
+                                       pe  =  12.957      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm,   0°C)  = 1804
+                          Density (g/cm³)  =   1.00197
+                               Volume (L)  =   1.00089
+                        Viscosity (mPa s)  =   1.78750
+                        Activity of water  =   0.999
+                 Ionic strength (mol/kgw)  =   2.400e-02
+                       Mass of water (kg)  =   1.000e+00
+                 Total alkalinity (eq/kg)  =  -9.945e-08
+                         Temperature (°C)  =   0.00
+                  Electrical balance (eq)  =   9.945e-08
+ Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
+                               Iterations  =  13 (390 overall)
+                                  Total H  = 1.110124e+02
+                                  Total O  = 5.550622e+01
+
+----------------------------Distribution of species----------------------------
+
+                                               Log       Log       Log    mole V
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
+
+   H+              1.128e-07   1.000e-07    -6.948    -7.000    -0.052      0.00
+   OH-             1.336e-08   1.151e-08    -7.874    -7.939    -0.065     -6.05
+   H2O             5.551e+01   9.992e-01     1.744    -0.000     0.000     18.02
+Br            2.400e-02
+   Br-             2.400e-02   2.061e-02    -1.620    -1.686    -0.066     22.49
+H(0)          0.000e+00
+   H2              0.000e+00   0.000e+00   -42.949   -42.947     0.002     28.65
+K             2.400e-02
+   K+              2.400e-02   2.070e-02    -1.620    -1.684    -0.064      7.84
+O(0)          1.011e-15
+   O2              5.053e-16   5.081e-16   -15.296   -15.294     0.002     27.49
+
+------------------------------Saturation indices-------------------------------
+
+  Phase               SI** log IAP   log K(273 K,   1 atm)
+
+  H2(g)           -39.94    -42.95   -3.01  H2
+  H2O(g)           -2.21     -0.00    2.21  H2O
+  O2(g)           -12.64    -15.29   -2.66  O2
+
+**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
+  For ideal gases, phi = 1.
+
+WARNING: 
+Calculating transport: 30 (mobile) cells, 1 shifts, 122 mixruns...
+
+
+Transport step   1. Mixrun   1.
+
+Transport step   1. Mixrun   2.
+
+Transport step   1. Mixrun   3.
+
+Transport step   1. Mixrun   4.
+
+Transport step   1. Mixrun   5.
+
+Transport step   1. Mixrun   6.
+
+Transport step   1. Mixrun   7.
+
+Transport step   1. Mixrun   8.
+
+Transport step   1. Mixrun   9.
+
+Transport step   1. Mixrun  10.
+
+Transport step   1. Mixrun  11.
+
+Transport step   1. Mixrun  12.
+
+Transport step   1. Mixrun  13.
+
+Transport step   1. Mixrun  14.
+
+Transport step   1. Mixrun  15.
+
+Transport step   1. Mixrun  16.
+
+Transport step   1. Mixrun  17.
+
+Transport step   1. Mixrun  18.
+
+Transport step   1. Mixrun  19.
+
+Transport step   1. Mixrun  20.
+
+Transport step   1. Mixrun  21.
+
+Transport step   1. Mixrun  22.
+
+Transport step   1. Mixrun  23.
+
+Transport step   1. Mixrun  24.
+
+Transport step   1. Mixrun  25.
+
+Transport step   1. Mixrun  26.
+
+Transport step   1. Mixrun  27.
+
+Transport step   1. Mixrun  28.
+
+Transport step   1. Mixrun  29.
+
+Transport step   1. Mixrun  30.
+
+Transport step   1. Mixrun  31.
+
+Transport step   1. Mixrun  32.
+
+Transport step   1. Mixrun  33.
+
+Transport step   1. Mixrun  34.
+
+Transport step   1. Mixrun  35.
+
+Transport step   1. Mixrun  36.
+
+Transport step   1. Mixrun  37.
+
+Transport step   1. Mixrun  38.
+
+Transport step   1. Mixrun  39.
+
+Transport step   1. Mixrun  40.
+
+Transport step   1. Mixrun  41.
+
+Transport step   1. Mixrun  42.
+
+Transport step   1. Mixrun  43.
+
+Transport step   1. Mixrun  44.
+
+Transport step   1. Mixrun  45.
+
+Transport step   1. Mixrun  46.
+
+Transport step   1. Mixrun  47.
+
+Transport step   1. Mixrun  48.
+
+Transport step   1. Mixrun  49.
+
+Transport step   1. Mixrun  50.
+
+Transport step   1. Mixrun  51.
+
+Transport step   1. Mixrun  52.
+
+Transport step   1. Mixrun  53.
+
+Transport step   1. Mixrun  54.
+
+Transport step   1. Mixrun  55.
+
+Transport step   1. Mixrun  56.
+
+Transport step   1. Mixrun  57.
+
+Transport step   1. Mixrun  58.
+
+Transport step   1. Mixrun  59.
+
+Transport step   1. Mixrun  60.
+
+Transport step   1. Mixrun  61.
+
+Transport step   1. Mixrun  62.
+
+Transport step   1. Mixrun  63.
+
+Transport step   1. Mixrun  64.
+
+Transport step   1. Mixrun  65.
+
+Transport step   1. Mixrun  66.
+
+Transport step   1. Mixrun  67.
+
+Transport step   1. Mixrun  68.
+
+Transport step   1. Mixrun  69.
+
+Transport step   1. Mixrun  70.
+
+Transport step   1. Mixrun  71.
+
+Transport step   1. Mixrun  72.
+
+Transport step   1. Mixrun  73.
+
+Transport step   1. Mixrun  74.
+
+Transport step   1. Mixrun  75.
+
+Transport step   1. Mixrun  76.
+
+Transport step   1. Mixrun  77.
+
+Transport step   1. Mixrun  78.
+
+Transport step   1. Mixrun  79.
+
+Transport step   1. Mixrun  80.
+
+Transport step   1. Mixrun  81.
+
+Transport step   1. Mixrun  82.
+
+Transport step   1. Mixrun  83.
+
+Transport step   1. Mixrun  84.
+
+Transport step   1. Mixrun  85.
+
+Transport step   1. Mixrun  86.
+
+Transport step   1. Mixrun  87.
+
+Transport step   1. Mixrun  88.
+
+Transport step   1. Mixrun  89.
+
+Transport step   1. Mixrun  90.
+
+Transport step   1. Mixrun  91.
+
+Transport step   1. Mixrun  92.
+
+Transport step   1. Mixrun  93.
+
+Transport step   1. Mixrun  94.
+
+Transport step   1. Mixrun  95.
+
+Transport step   1. Mixrun  96.
+
+Transport step   1. Mixrun  97.
+
+Transport step   1. Mixrun  98.
+
+Transport step   1. Mixrun  99.
+
+Transport step   1. Mixrun 100.
+
+Transport step   1. Mixrun 101.
+
+Transport step   1. Mixrun 102.
+
+Transport step   1. Mixrun 103.
+
+Transport step   1. Mixrun 104.
+
+Transport step   1. Mixrun 105.
+
+Transport step   1. Mixrun 106.
+
+Transport step   1. Mixrun 107.
+
+Transport step   1. Mixrun 108.
+
+Transport step   1. Mixrun 109.
+
+Transport step   1. Mixrun 110.
+
+Transport step   1. Mixrun 111.
+
+Transport step   1. Mixrun 112.
+
+Transport step   1. Mixrun 113.
+
+Transport step   1. Mixrun 114.
+
+Transport step   1. Mixrun 115.
+
+Transport step   1. Mixrun 116.
+
+Transport step   1. Mixrun 117.
+
+Transport step   1. Mixrun 118.
+
+Transport step   1. Mixrun 119.
+
+Transport step   1. Mixrun 120.
+
+Transport step   1. Mixrun 121.
+
+Transport step   1. Mixrun 122.
+
+          24   1.9917e-09 
+Using solution 0.	Solution after simulation 2.
+
+-----------------------------Solution composition------------------------------
+
+	Elements           Molality       Moles
+
+	Cl                2.400e-02   2.400e-02
+	Na                2.400e-02   2.400e-02
+
+----------------------------Description of solution----------------------------
+
+                                       pH  =   7.000      Charge balance
+                                       pe  =   4.000      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm,  24°C)  = 2687
+                          Density (g/cm³)  =   0.99829
+                               Volume (L)  =   1.00312
+                        Viscosity (mPa s)  =   0.91317
+                        Activity of water  =   0.999
+                 Ionic strength (mol/kgw)  =   2.400e-02
+                       Mass of water (kg)  =   1.000e+00
+                 Total alkalinity (eq/kg)  =  -4.679e-09
+                         Temperature (°C)  =  24.00
+                  Electrical balance (eq)  =   4.679e-09
+ Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
+                               Iterations  =   0
+                                  Total H  = 1.110124e+02
+                                  Total O  = 5.550622e+01
+
+----------------------------Distribution of species----------------------------
+
+                                               Log       Log       Log    mole V
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
+
+   H+              1.133e-07   1.000e-07    -6.946    -7.000    -0.054      0.00
+   OH-             1.093e-07   9.367e-08    -6.961    -7.028    -0.067     -4.01
+   H2O             5.551e+01   9.992e-01     1.744    -0.000     0.000     18.06
+Cl            2.400e-02
+   Cl-             2.400e-02   2.061e-02    -1.620    -1.686    -0.066     18.16
+   HCl             6.977e-10   7.143e-10    -9.156    -9.146     0.010     (0)  
+H(0)          1.422e-25
+   H2              7.111e-26   7.151e-26   -25.148   -25.146     0.002     28.61
+Na            2.400e-02
+   Na+             2.400e-02   2.074e-02    -1.620    -1.683    -0.063     -1.36
+O(0)          0.000e+00
+   O2              0.000e+00   0.000e+00   -42.416   -42.413     0.002     30.32
+
+------------------------------Saturation indices-------------------------------
+
+  Phase               SI** log IAP   log K(297 K,   1 atm)
+
+  H2(g)           -22.05    -25.15   -3.10  H2
+  H2O(g)           -1.53     -0.00    1.53  H2O
+  Halite           -4.94     -3.37    1.57  NaCl
+  O2(g)           -39.53    -42.41   -2.89  O2
+
+**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
+  For ideal gases, phi = 1.
+
+  2.1734e+01   1.8991e-09 
+Using mix 1.	
+Using exchange 1.	Exchange assemblage after simulation 2.
+
+Mixture 1.	
+
+	  4.426e-01 Solution 0	Solution after simulation 2.                           
+	  3.361e-01 Solution 1	Solution after simulation 2.                           
+	  2.213e-01 Solution 2	Solution after simulation 2.                           
+
+-----------------------------Exchange composition------------------------------
+
+X                4.800e-02 mol
+
+	                               Equiv-    Equivalent      Log 
+	Species             Moles      alents      Fraction     Gamma
+
+	NaX               4.400e-02   4.400e-02   9.168e-01    -0.063
+	KX                3.995e-03   3.995e-03   8.323e-02     0.000
+
+-----------------------------Solution composition------------------------------
+
+	Elements           Molality       Moles
+
+	Br                1.302e-03   1.302e-03
+	Cl                2.270e-02   2.270e-02
+	K                 2.296e-03   2.296e-03
+	Na                2.170e-02   2.170e-02
+
+----------------------------Description of solution----------------------------
+
+                                       pH  =   7.027      Charge balance
+                                       pe  =  11.834      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm,  22°C)  = 2615
+                          Density (g/cm³)  =   0.99889
+                               Volume (L)  =   1.00261
+                        Viscosity (mPa s)  =   0.96277
+                        Activity of water  =   0.999
+                 Ionic strength (mol/kgw)  =   2.400e-02
+                       Mass of water (kg)  =   1.000e+00
+                 Total alkalinity (eq/kg)  =  -9.820e-09
+                         Temperature (°C)  =  21.73
+                           Pressure (atm)  =  1.00
+                  Electrical balance (eq)  =   9.826e-09
+ Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
+                               Iterations  =   8
+                                  Total H  = 1.110124e+02
+                                  Total O  = 5.550622e+01
+
+----------------------------Distribution of species----------------------------
+
+                                               Log       Log       Log    mole V
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
+
+   H+              1.065e-07   9.407e-08    -6.973    -7.027    -0.054      0.00
+   OH-             9.732e-08   8.346e-08    -7.012    -7.079    -0.067     -4.11
+   H2O             5.551e+01   9.992e-01     1.744    -0.000     0.000     18.06
+Br            1.302e-03
+   Br-             1.302e-03   1.113e-03    -2.885    -2.954    -0.068     24.51
+Cl            2.270e-02
+   Cl-             2.270e-02   1.950e-02    -1.644    -1.710    -0.066     18.08
+   HCl             6.299e-10   6.449e-10    -9.201    -9.191     0.010     (0)  
+H(0)          0.000e+00
+   H2              0.000e+00   0.000e+00   -40.859   -40.857     0.002     28.61
+K             2.296e-03
+   K+              2.296e-03   1.971e-03    -2.639    -2.705    -0.066      9.00
+Na            2.170e-02
+   Na+             2.170e-02   1.877e-02    -1.663    -1.727    -0.063     -1.48
+O(0)          3.678e-12
+   O2              1.839e-12   1.849e-12   -11.735   -11.733     0.002     30.14
+
+------------------------------Saturation indices-------------------------------
+
+  Phase               SI** log IAP   log K(294 K,   1 atm)
+
+  H2(g)           -37.76    -40.86   -3.09  H2
+  H2O(g)           -1.59     -0.00    1.59  H2O
+  Halite           -5.00     -3.44    1.57  NaCl
+  O2(g)            -8.87    -11.73   -2.87  O2
+  Sylvite          -5.30     -4.42    0.88  KCl
+
+**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
+  For ideal gases, phi = 1.
+
+  1.7329e+01   1.7225e-09 
+Using mix 2.	
+Using exchange 2.	Exchange assemblage after simulation 2.
+
+Mixture 2.	
+
+	  2.213e-01 Solution 1	Solution after simulation 2.                           
+	  5.574e-01 Solution 2	Solution after simulation 2.                           
+	  2.213e-01 Solution 3	Solution after simulation 2.                           
+
+-----------------------------Exchange composition------------------------------
+
+X                4.800e-02 mol
+
+	                               Equiv-    Equivalent      Log 
+	Species             Moles      alents      Fraction     Gamma
+
+	NaX               3.589e-02   3.589e-02   7.476e-01    -0.063
+	KX                1.211e-02   1.211e-02   2.524e-01     0.000
+
+-----------------------------Solution composition------------------------------
+
+	Elements           Molality       Moles
+
+	Br                3.882e-03   3.882e-03
+	Cl                2.012e-02   2.012e-02
+	K                 6.770e-03   6.770e-03
+	Na                1.723e-02   1.723e-02
+
+----------------------------Description of solution----------------------------
+
+                                       pH  =   7.074      Charge balance
+                                       pe  =  12.143      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm,  17°C)  = 2468
+                          Density (g/cm³)  =   0.99992
+                               Volume (L)  =   1.00177
+                        Viscosity (mPa s)  =   1.07259
+                        Activity of water  =   0.999
+                 Ionic strength (mol/kgw)  =   2.400e-02
+                       Mass of water (kg)  =   1.000e+00
+                 Total alkalinity (eq/kg)  =  -2.001e-08
+                         Temperature (°C)  =  17.33
+                           Pressure (atm)  =  1.00
+                  Electrical balance (eq)  =   2.002e-08
+ Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
+                               Iterations  =   3
+                                  Total H  = 1.110124e+02
+                                  Total O  = 5.550622e+01
+
+----------------------------Distribution of species----------------------------
+
+                                               Log       Log       Log    mole V
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
+
+   H+              9.547e-08   8.439e-08    -7.020    -7.074    -0.054      0.00
+   OH-             7.598e-08   6.523e-08    -7.119    -7.186    -0.066     -4.34
+   H2O             5.551e+01   9.992e-01     1.744    -0.000     0.000     18.04
+Br            3.882e-03
+   Br-             3.882e-03   3.322e-03    -2.411    -2.479    -0.068     24.25
+Cl            2.012e-02
+   Cl-             2.012e-02   1.730e-02    -1.696    -1.762    -0.065     17.90
+   HCl             5.153e-10   5.275e-10    -9.288    -9.278     0.010     (0)  
+H(0)          0.000e+00
+   H2              0.000e+00   0.000e+00   -41.551   -41.549     0.002     28.61
+K             6.770e-03
+   K+              6.770e-03   5.817e-03    -2.169    -2.235    -0.066      8.83
+Na            1.723e-02
+   Na+             1.723e-02   1.491e-02    -1.764    -1.826    -0.063     -1.75
+O(0)          2.986e-12
+   O2              1.493e-12   1.501e-12   -11.826   -11.824     0.002     29.74
+
+------------------------------Saturation indices-------------------------------
+
+  Phase               SI** log IAP   log K(290 K,   1 atm)
+
+  H2(g)           -38.47    -41.55   -3.08  H2
+  H2O(g)           -1.71     -0.00    1.71  H2O
+  Halite           -5.15     -3.59    1.56  NaCl
+  O2(g)            -8.99    -11.82   -2.83  O2
+  Sylvite          -4.86     -4.00    0.86  KCl
+
+**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
+  For ideal gases, phi = 1.
+
+  1.3281e+01   1.5645e-09 
+Using mix 3.	
+Using exchange 3.	Exchange assemblage after simulation 2.
+
+Mixture 3.	
+
+	  2.213e-01 Solution 2	Solution after simulation 2.                           
+	  5.574e-01 Solution 3	Solution after simulation 2.                           
+	  2.213e-01 Solution 4	Solution after simulation 2.                           
+
+-----------------------------Exchange composition------------------------------
+
+X                4.800e-02 mol
+
+	                               Equiv-    Equivalent      Log 
+	Species             Moles      alents      Fraction     Gamma
+
+	NaX               2.799e-02   2.799e-02   5.830e-01    -0.062
+	KX                2.001e-02   2.001e-02   4.170e-01     0.000
+
+-----------------------------Solution composition------------------------------
+
+	Elements           Molality       Moles
+
+	Br                6.391e-03   6.391e-03
+	Cl                1.761e-02   1.761e-02
+	K                 1.090e-02   1.090e-02
+	Na                1.310e-02   1.310e-02
+
+----------------------------Description of solution----------------------------
+
+                                       pH  =   7.109      Charge balance
+                                       pe  =  12.441      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm,  13°C)  = 2325
+                          Density (g/cm³)  =   1.00067
+                               Volume (L)  =   1.00119
+                        Viscosity (mPa s)  =   1.19248
+                        Activity of water  =   0.999
+                 Ionic strength (mol/kgw)  =   2.400e-02
+                       Mass of water (kg)  =   1.000e+00
+                 Total alkalinity (eq/kg)  =  -2.992e-08
+                         Temperature (°C)  =  13.28
+                           Pressure (atm)  =  1.00
+                  Electrical balance (eq)  =   2.993e-08
+ Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
+                               Iterations  =   3
+                                  Total H  = 1.110124e+02
+                                  Total O  = 5.550622e+01
+
+----------------------------Distribution of species----------------------------
+
+                                               Log       Log       Log    mole V
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
+
+   H+              8.801e-08   7.786e-08    -7.055    -7.109    -0.053      0.00
+   OH-             5.852e-08   5.029e-08    -7.233    -7.299    -0.066     -4.62
+   H2O             5.551e+01   9.992e-01     1.744    -0.000     0.000     18.03
+Br            6.391e-03
+   Br-             6.391e-03   5.474e-03    -2.194    -2.262    -0.067     23.96
+Cl            1.761e-02
+   Cl-             1.761e-02   1.516e-02    -1.754    -1.819    -0.065     17.68
+   HCl             4.271e-10   4.372e-10    -9.370    -9.359     0.010     (0)  
+H(0)          0.000e+00
+   H2              0.000e+00   0.000e+00   -42.199   -42.197     0.002     28.62
+K             1.090e-02
+   K+              1.090e-02   9.371e-03    -1.963    -2.028    -0.065      8.65
+Na            1.310e-02
+   Na+             1.310e-02   1.135e-02    -1.883    -1.945    -0.062     -2.04
+O(0)          2.368e-12
+   O2              1.184e-12   1.190e-12   -11.927   -11.924     0.002     29.32
+
+------------------------------Saturation indices-------------------------------
+
+  Phase               SI** log IAP   log K(286 K,   1 atm)
+
+  H2(g)           -39.13    -42.20   -3.07  H2
+  H2O(g)           -1.82     -0.00    1.82  H2O
+  Halite           -5.32     -3.76    1.56  NaCl
+  O2(g)            -9.13    -11.92   -2.80  O2
+  Sylvite          -4.69     -3.85    0.84  KCl
+
+**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
+  For ideal gases, phi = 1.
+
+  9.7648e+00   1.4309e-09 
+Using mix 4.	
+Using exchange 4.	Exchange assemblage after simulation 2.
+
+Mixture 4.	
+
+	  2.213e-01 Solution 3	Solution after simulation 2.                           
+	  5.574e-01 Solution 4	Solution after simulation 2.                           
+	  2.213e-01 Solution 5	Solution after simulation 2.                           
+
+-----------------------------Exchange composition------------------------------
+
+X                4.800e-02 mol
+
+	                               Equiv-    Equivalent      Log 
+	Species             Moles      alents      Fraction     Gamma
+
+	KX                2.723e-02   2.723e-02   5.672e-01     0.000
+	NaX               2.077e-02   2.077e-02   4.328e-01    -0.062
+
+-----------------------------Solution composition------------------------------
+
+	Elements           Molality       Moles
+
+	Br                8.788e-03   8.788e-03
+	Cl                1.521e-02   1.521e-02
+	K                 1.449e-02   1.449e-02
+	Na                9.513e-03   9.513e-03
+
+----------------------------Description of solution----------------------------
+
+                                       pH  =   7.129      Charge balance
+                                       pe  =  12.714      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm,  10°C)  = 2194
+                          Density (g/cm³)  =   1.00117
+                               Volume (L)  =   1.00085
+                        Viscosity (mPa s)  =   1.31518
+                        Activity of water  =   0.999
+                 Ionic strength (mol/kgw)  =   2.400e-02
+                       Mass of water (kg)  =   1.000e+00
+                 Total alkalinity (eq/kg)  =  -3.938e-08
+                         Temperature (°C)  =   9.76
+                           Pressure (atm)  =  1.00
+                  Electrical balance (eq)  =   3.939e-08
+ Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
+                               Iterations  =   3
+                                  Total H  = 1.110124e+02
+                                  Total O  = 5.550622e+01
+
+----------------------------Distribution of species----------------------------
+
+                                               Log       Log       Log    mole V
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
+
+   H+              8.402e-08   7.437e-08    -7.076    -7.129    -0.053      0.00
+   OH-             4.500e-08   3.870e-08    -7.347    -7.412    -0.066     -4.91
+   H2O             5.551e+01   9.992e-01     1.744    -0.000     0.000     18.02
+Br            8.788e-03
+   Br-             8.788e-03   7.532e-03    -2.056    -2.123    -0.067     23.65
+Cl            1.521e-02
+   Cl-             1.521e-02   1.311e-02    -1.818    -1.883    -0.065     17.45
+   HCl             3.605e-10   3.691e-10    -9.443    -9.433     0.010     (0)  
+H(0)          0.000e+00
+   H2              0.000e+00   0.000e+00   -42.767   -42.765     0.002     28.63
+K             1.449e-02
+   K+              1.449e-02   1.247e-02    -1.839    -1.904    -0.065      8.48
+Na            9.513e-03
+   Na+             9.513e-03   8.249e-03    -2.022    -2.084    -0.062     -2.32
+O(0)          1.845e-12
+   O2              9.226e-13   9.277e-13   -12.035   -12.033     0.002     28.92
+
+------------------------------Saturation indices-------------------------------
+
+  Phase               SI** log IAP   log K(282 K,   1 atm)
+
+  H2(g)           -39.71    -42.76   -3.05  H2
+  H2O(g)           -1.92     -0.00    1.92  H2O
+  Halite           -5.52     -3.97    1.56  NaCl
+  O2(g)            -9.27    -12.03   -2.76  O2
+  Sylvite          -4.61     -3.79    0.82  KCl
+
+**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
+  For ideal gases, phi = 1.
+
+  6.8770e+00   1.3238e-09 
+Using mix 5.	
+Using exchange 5.	Exchange assemblage after simulation 2.
+
+Mixture 5.	
+
+	  2.213e-01 Solution 4	Solution after simulation 2.                           
+	  5.574e-01 Solution 5	Solution after simulation 2.                           
+	  2.213e-01 Solution 6	Solution after simulation 2.                           
+
+-----------------------------Exchange composition------------------------------
+
+X                4.800e-02 mol
+
+	                               Equiv-    Equivalent      Log 
+	Species             Moles      alents      Fraction     Gamma
+
+	KX                3.337e-02   3.337e-02   6.953e-01     0.000
+	NaX               1.463e-02   1.463e-02   3.047e-01    -0.062
+
+-----------------------------Solution composition------------------------------
+
+	Elements           Molality       Moles
+
+	Br                1.103e-02   1.103e-02
+	Cl                1.297e-02   1.297e-02
+	K                 1.742e-02   1.742e-02
+	Na                6.576e-03   6.576e-03
+
+----------------------------Description of solution----------------------------
+
+                                       pH  =   7.134      Charge balance
+                                       pe  =  12.949      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm,   7°C)  = 2083
+                          Density (g/cm³)  =   1.00147
+                               Volume (L)  =   1.00070
+                        Viscosity (mPa s)  =   1.43191
+                        Activity of water  =   0.999
+                 Ionic strength (mol/kgw)  =   2.400e-02
+                       Mass of water (kg)  =   1.000e+00
+                 Total alkalinity (eq/kg)  =  -4.825e-08
+                         Temperature (°C)  =   6.88
+                           Pressure (atm)  =  1.00
+                  Electrical balance (eq)  =   4.826e-08
+ Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
+                               Iterations  =   3
+                                  Total H  = 1.110124e+02
+                                  Total O  = 5.550622e+01
+
+----------------------------Distribution of species----------------------------
+
+                                               Log       Log       Log    mole V
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
+
+   H+              8.299e-08   7.349e-08    -7.081    -7.134    -0.053      0.00
+   OH-             3.505e-08   3.016e-08    -7.455    -7.521    -0.065     -5.19
+   H2O             5.551e+01   9.992e-01     1.744    -0.000     0.000     18.02
+Br            1.103e-02
+   Br-             1.103e-02   9.464e-03    -1.957    -2.024    -0.067     23.36
+Cl            1.297e-02
+   Cl-             1.297e-02   1.118e-02    -1.887    -1.952    -0.064     17.23
+   HCl             3.093e-10   3.167e-10    -9.510    -9.499     0.010     (0)  
+H(0)          0.000e+00
+   H2              0.000e+00   0.000e+00   -43.235   -43.233     0.002     28.63
+K             1.742e-02
+   K+              1.742e-02   1.501e-02    -1.759    -1.824    -0.065      8.31
+Na            6.576e-03
+   Na+             6.576e-03   5.705e-03    -2.182    -2.244    -0.062     -2.58
+O(0)          1.434e-12
+   O2              7.171e-13   7.210e-13   -12.144   -12.142     0.002     28.55
+
+------------------------------Saturation indices-------------------------------
+
+  Phase               SI** log IAP   log K(280 K,   1 atm)
+
+  H2(g)           -40.19    -43.23   -3.04  H2
+  H2O(g)           -2.00     -0.00    2.00  H2O
+  Halite           -5.75     -4.20    1.55  NaCl
+  O2(g)            -9.41    -12.14   -2.73  O2
+  Sylvite          -4.58     -3.78    0.80  KCl
+
+**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
+  For ideal gases, phi = 1.
+
+  4.6334e+00   1.2424e-09 
+Using mix 6.	
+Using exchange 6.	Exchange assemblage after simulation 2.
+
+Mixture 6.	
+
+	  2.213e-01 Solution 5	Solution after simulation 2.                           
+	  5.574e-01 Solution 6	Solution after simulation 2.                           
+	  2.213e-01 Solution 7	Solution after simulation 2.                           
+
+-----------------------------Exchange composition------------------------------
+
+X                4.800e-02 mol
+
+	                               Equiv-    Equivalent      Log 
+	Species             Moles      alents      Fraction     Gamma
+
+	KX                3.826e-02   3.826e-02   7.970e-01     0.000
+	NaX               9.745e-03   9.745e-03   2.030e-01    -0.062
+
+-----------------------------Solution composition------------------------------
+
+	Elements           Molality       Moles
+
+	Br                1.310e-02   1.310e-02
+	Cl                1.090e-02   1.090e-02
+	K                 1.968e-02   1.968e-02
+	Na                4.319e-03   4.319e-03
+
+----------------------------Description of solution----------------------------
+
+                                       pH  =   7.127      Charge balance
+                                       pe  =  13.142      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm,   5°C)  = 1993
+                          Density (g/cm³)  =   1.00163
+                               Volume (L)  =   1.00067
+                        Viscosity (mPa s)  =   1.53455
+                        Activity of water  =   0.999
+                 Ionic strength (mol/kgw)  =   2.400e-02
+                       Mass of water (kg)  =   1.000e+00
+                 Total alkalinity (eq/kg)  =  -5.641e-08
+                         Temperature (°C)  =   4.63
+                           Pressure (atm)  =  1.00
+                  Electrical balance (eq)  =   5.642e-08
+ Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
+                               Iterations  =   3
+                                  Total H  = 1.110124e+02
+                                  Total O  = 5.550622e+01
+
+----------------------------Distribution of species----------------------------
+
+                                               Log       Log       Log    mole V
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
+
+   H+              8.418e-08   7.457e-08    -7.075    -7.127    -0.053      0.00
+   OH-             2.803e-08   2.413e-08    -7.552    -7.617    -0.065     -5.44
+   H2O             5.551e+01   9.992e-01     1.744    -0.000     0.000     18.02
+Br            1.310e-02
+   Br-             1.310e-02   1.124e-02    -1.883    -1.949    -0.066     23.11
+Cl            1.090e-02
+   Cl-             1.090e-02   9.399e-03    -1.963    -2.027    -0.064     17.03
+   HCl             2.676e-10   2.740e-10    -9.572    -9.562     0.010     (0)  
+H(0)          0.000e+00
+   H2              0.000e+00   0.000e+00   -43.596   -43.594     0.002     28.64
+K             1.968e-02
+   K+              1.968e-02   1.696e-02    -1.706    -1.771    -0.065      8.17
+Na            4.319e-03
+   Na+             4.319e-03   3.749e-03    -2.365    -2.426    -0.062     -2.80
+O(0)          1.123e-12
+   O2              5.613e-13   5.644e-13   -12.251   -12.248     0.002     28.23
+
+------------------------------Saturation indices-------------------------------
+
+  Phase               SI** log IAP   log K(277 K,   1 atm)
+
+  H2(g)           -40.56    -43.59   -3.03  H2
+  H2O(g)           -2.07     -0.00    2.07  H2O
+  Halite           -6.01     -4.45    1.55  NaCl
+  O2(g)            -9.54    -12.25   -2.71  O2
+  Sylvite          -4.59     -3.80    0.79  KCl
+
+**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
+  For ideal gases, phi = 1.
+
+  2.9840e+00   1.1834e-09 
+Using mix 7.	
+Using exchange 7.	Exchange assemblage after simulation 2.
+
+Mixture 7.	
+
+	  2.213e-01 Solution 6	Solution after simulation 2.                           
+	  5.574e-01 Solution 7	Solution after simulation 2.                           
+	  2.213e-01 Solution 8	Solution after simulation 2.                           
+
+-----------------------------Exchange composition------------------------------
+
+X                4.800e-02 mol
+
+	                               Equiv-    Equivalent      Log 
+	Species             Moles      alents      Fraction     Gamma
+
+	KX                4.186e-02   4.186e-02   8.721e-01    -0.000
+	NaX               6.140e-03   6.140e-03   1.279e-01    -0.061
+
+-----------------------------Solution composition------------------------------
+
+	Elements           Molality       Moles
+
+	Br                1.497e-02   1.497e-02
+	Cl                9.031e-03   9.031e-03
+	K                 2.131e-02   2.131e-02
+	Na                2.694e-03   2.694e-03
+
+----------------------------Description of solution----------------------------
+
+                                       pH  =   7.114      Charge balance
+                                       pe  =  13.287      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm,   3°C)  = 1926
+                          Density (g/cm³)  =   1.00172
+                               Volume (L)  =   1.00069
+                        Viscosity (mPa s)  =   1.61774
+                        Activity of water  =   0.999
+                 Ionic strength (mol/kgw)  =   2.400e-02
+                       Mass of water (kg)  =   1.000e+00
+                 Total alkalinity (eq/kg)  =  -6.379e-08
+                         Temperature (°C)  =   2.98
+                           Pressure (atm)  =  1.00
+                  Electrical balance (eq)  =   6.379e-08
+ Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
+                               Iterations  =   3
+                                  Total H  = 1.110124e+02
+                                  Total O  = 5.550622e+01
+
+----------------------------Distribution of species----------------------------
+
+                                               Log       Log       Log    mole V
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
+
+   H+              8.679e-08   7.690e-08    -7.062    -7.114    -0.053      0.00
+   OH-             2.324e-08   2.001e-08    -7.634    -7.699    -0.065     -5.64
+   H2O             5.551e+01   9.992e-01     1.744    -0.000     0.000     18.02
+Br            1.497e-02
+   Br-             1.497e-02   1.285e-02    -1.825    -1.891    -0.066     22.90
+Cl            9.031e-03
+   Cl-             9.031e-03   7.791e-03    -2.044    -2.108    -0.064     16.87
+   HCl             2.311e-10   2.366e-10    -9.636    -9.626     0.010     (0)  
+H(0)          0.000e+00
+   H2              0.000e+00   0.000e+00   -43.852   -43.850     0.002     28.64
+K             2.131e-02
+   K+              2.131e-02   1.836e-02    -1.671    -1.736    -0.065      8.06
+Na            2.694e-03
+   Na+             2.694e-03   2.339e-03    -2.570    -2.631    -0.061     -2.98
+O(0)          8.835e-13
+   O2              4.417e-13   4.442e-13   -12.355   -12.352     0.002     27.98
+
+------------------------------Saturation indices-------------------------------
+
+  Phase               SI** log IAP   log K(276 K,   1 atm)
+
+  H2(g)           -40.82    -43.85   -3.03  H2
+  H2O(g)           -2.12     -0.00    2.12  H2O
+  Halite           -6.29     -4.74    1.55  NaCl
+  O2(g)            -9.66    -12.35   -2.69  O2
+  Sylvite          -4.63     -3.84    0.78  KCl
+
+**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
+  For ideal gases, phi = 1.
+
+  1.8357e+00   1.1429e-09 
+Using mix 8.	
+Using exchange 8.	Exchange assemblage after simulation 2.
+
+Mixture 8.	
+
+	  2.213e-01 Solution 7	Solution after simulation 2.                           
+	  5.574e-01 Solution 8	Solution after simulation 2.                           
+	  2.213e-01 Solution 9	Solution after simulation 2.                           
+
+-----------------------------Exchange composition------------------------------
+
+X                4.800e-02 mol
+
+	                               Equiv-    Equivalent      Log 
+	Species             Moles      alents      Fraction     Gamma
+
+	KX                4.434e-02   4.434e-02   9.237e-01     0.000
+	NaX               3.660e-03   3.660e-03   7.625e-02    -0.061
+
+-----------------------------Solution composition------------------------------
+
+	Elements           Molality       Moles
+
+	Br                1.662e-02   1.662e-02
+	Cl                7.375e-03   7.375e-03
+	K                 2.241e-02   2.241e-02
+	Na                1.594e-03   1.594e-03
+
+----------------------------Description of solution----------------------------
+
+                                       pH  =   7.098      Charge balance
+                                       pe  =  13.392      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm,   2°C)  = 1879
+                          Density (g/cm³)  =   1.00176
+                               Volume (L)  =   1.00074
+                        Viscosity (mPa s)  =   1.68000
+                        Activity of water  =   0.999
+                 Ionic strength (mol/kgw)  =   2.400e-02
+                       Mass of water (kg)  =   1.000e+00
+                 Total alkalinity (eq/kg)  =  -7.033e-08
+                         Temperature (°C)  =   1.84
+                           Pressure (atm)  =  1.00
+                  Electrical balance (eq)  =   7.033e-08
+ Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
+                               Iterations  =   3
+                                  Total H  = 1.110124e+02
+                                  Total O  = 5.550622e+01
+
+----------------------------Distribution of species----------------------------
+
+                                               Log       Log       Log    mole V
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
+
+   H+              9.015e-08   7.989e-08    -7.045    -7.098    -0.052      0.00
+   OH-             2.002e-08   1.725e-08    -7.699    -7.763    -0.065     -5.79
+   H2O             5.551e+01   9.992e-01     1.744    -0.000     0.000     18.02
+Br            1.662e-02
+   Br-             1.662e-02   1.427e-02    -1.779    -1.845    -0.066     22.75
+Cl            7.375e-03
+   Cl-             7.375e-03   6.364e-03    -2.132    -2.196    -0.064     16.75
+   HCl             1.975e-10   2.022e-10    -9.704    -9.694     0.010     (0)  
+H(0)          0.000e+00
+   H2              0.000e+00   0.000e+00   -44.023   -44.021     0.002     28.64
+K             2.241e-02
+   K+              2.241e-02   1.932e-02    -1.650    -1.714    -0.064      7.98
+Na            1.594e-03
+   Na+             1.594e-03   1.385e-03    -2.797    -2.859    -0.061     -3.11
+O(0)          7.146e-13
+   O2              3.573e-13   3.593e-13   -12.447   -12.445     0.002     27.80
+
+------------------------------Saturation indices-------------------------------
+
+  Phase               SI** log IAP   log K(274 K,   1 atm)
+
+  H2(g)           -41.00    -44.02   -3.02  H2
+  H2O(g)           -2.15     -0.00    2.15  H2O
+  Halite           -6.60     -5.05    1.55  NaCl
+  O2(g)            -9.76    -12.44   -2.68  O2
+  Sylvite          -4.68     -3.91    0.77  KCl
+
+**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
+  For ideal gases, phi = 1.
+
+  1.0783e+00   1.1165e-09 
+Using mix 9.	
+Using exchange 9.	Exchange assemblage after simulation 2.
+
+Mixture 9.	
+
+	  2.213e-01 Solution 8	Solution after simulation 2.                           
+	  5.574e-01 Solution 9	Solution after simulation 2.                           
+	  2.213e-01 Solution 10	Solution after simulation 2.                           
+
+-----------------------------Exchange composition------------------------------
+
+X                4.800e-02 mol
+
+	                               Equiv-    Equivalent      Log 
+	Species             Moles      alents      Fraction     Gamma
+
+	KX                4.593e-02   4.593e-02   9.570e-01     0.000
+	NaX               2.066e-03   2.066e-03   4.303e-02    -0.061
+
+-----------------------------Solution composition------------------------------
+
+	Elements           Molality       Moles
+
+	Br                1.807e-02   1.807e-02
+	Cl                5.933e-03   5.933e-03
+	K                 2.310e-02   2.310e-02
+	Na                8.958e-04   8.958e-04
+
+----------------------------Description of solution----------------------------
+
+                                       pH  =   7.081      Charge balance
+                                       pe  =  13.461      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm,   1°C)  = 1847
+                          Density (g/cm³)  =   1.00179
+                               Volume (L)  =   1.00079
+                        Viscosity (mPa s)  =   1.72318
+                        Activity of water  =   0.999
+                 Ionic strength (mol/kgw)  =   2.400e-02
+                       Mass of water (kg)  =   1.000e+00
+                 Total alkalinity (eq/kg)  =  -7.602e-08
+                         Temperature (°C)  =   1.08
+                           Pressure (atm)  =  1.00
+                  Electrical balance (eq)  =   7.602e-08
+ Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
+                               Iterations  =   3
+                                  Total H  = 1.110124e+02
+                                  Total O  = 5.550622e+01
+
+----------------------------Distribution of species----------------------------
+
+                                               Log       Log       Log    mole V
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
+
+   H+              9.374e-08   8.308e-08    -7.028    -7.081    -0.052      0.00
+   OH-             1.788e-08   1.541e-08    -7.748    -7.812    -0.065     -5.89
+   H2O             5.551e+01   9.992e-01     1.744    -0.000     0.000     18.02
+Br            1.807e-02
+   Br-             1.807e-02   1.551e-02    -1.743    -1.809    -0.066     22.65
+Cl            5.933e-03
+   Cl-             5.933e-03   5.121e-03    -2.227    -2.291    -0.064     16.66
+   HCl             1.661e-10   1.700e-10    -9.780    -9.770     0.010     (0)  
+H(0)          0.000e+00
+   H2              0.000e+00   0.000e+00   -44.122   -44.120     0.002     28.64
+K             2.310e-02
+   K+              2.310e-02   1.992e-02    -1.636    -1.701    -0.064      7.92
+Na            8.958e-04
+   Na+             8.958e-04   7.780e-04    -3.048    -3.109    -0.061     -3.20
+O(0)          5.807e-13
+   O2              2.903e-13   2.919e-13   -12.537   -12.535     0.002     27.67
+
+------------------------------Saturation indices-------------------------------
+
+  Phase               SI** log IAP   log K(274 K,   1 atm)
+
+  H2(g)           -41.10    -44.12   -3.02  H2
+  H2O(g)           -2.18     -0.00    2.18  H2O
+  Halite           -6.95     -5.40    1.55  NaCl
+  O2(g)            -9.86    -12.53   -2.67  O2
+  Sylvite          -4.76     -3.99    0.77  KCl
+
+**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
+  For ideal gases, phi = 1.
+
+  6.0473e-01   1.1000e-09 
+Using mix 10.	
+Using exchange 10.	Exchange assemblage after simulation 2.
+
+Mixture 10.	
+
+	  2.213e-01 Solution 9	Solution after simulation 2.                           
+	  5.574e-01 Solution 10	Solution after simulation 2.                           
+	  2.213e-01 Solution 11	Solution after simulation 2.                           
+
+-----------------------------Exchange composition------------------------------
+
+X                4.800e-02 mol
+
+	                               Equiv-    Equivalent      Log 
+	Species             Moles      alents      Fraction     Gamma
+
+	KX                4.690e-02   4.690e-02   9.770e-01     0.000
+	NaX               1.105e-03   1.105e-03   2.302e-02    -0.061
+
+-----------------------------Solution composition------------------------------
+
+	Elements           Molality       Moles
+
+	Br                1.930e-02   1.930e-02
+	Cl                4.701e-03   4.701e-03
+	K                 2.352e-02   2.352e-02
+	Na                4.779e-04   4.779e-04
+
+----------------------------Description of solution----------------------------
+
+                                       pH  =   7.065      Charge balance
+                                       pe  =  13.504      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm,   1°C)  = 1827
+                          Density (g/cm³)  =   1.00182
+                               Volume (L)  =   1.00082
+                        Viscosity (mPa s)  =   1.75106
+                        Activity of water  =   0.999
+                 Ionic strength (mol/kgw)  =   2.400e-02
+                       Mass of water (kg)  =   1.000e+00
+                 Total alkalinity (eq/kg)  =  -8.088e-08
+                         Temperature (°C)  =   0.60
+                           Pressure (atm)  =  1.00
+                  Electrical balance (eq)  =   8.089e-08
+ Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
+                               Iterations  =   3
+                                  Total H  = 1.110124e+02
+                                  Total O  = 5.550622e+01
+
+----------------------------Distribution of species----------------------------
+
+                                               Log       Log       Log    mole V
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
+
+   H+              9.721e-08   8.616e-08    -7.012    -7.065    -0.052      0.00
+   OH-             1.646e-08   1.418e-08    -7.784    -7.848    -0.065     -5.96
+   H2O             5.551e+01   9.992e-01     1.744    -0.000     0.000     18.02
+Br            1.930e-02
+   Br-             1.930e-02   1.657e-02    -1.714    -1.781    -0.066     22.58
+Cl            4.701e-03
+   Cl-             4.701e-03   4.058e-03    -2.328    -2.392    -0.064     16.61
+   HCl             1.369e-10   1.401e-10    -9.864    -9.853     0.010     (0)  
+H(0)          0.000e+00
+   H2              0.000e+00   0.000e+00   -44.176   -44.173     0.002     28.64
+K             2.352e-02
+   K+              2.352e-02   2.028e-02    -1.629    -1.693    -0.064      7.88
+Na            4.779e-04
+   Na+             4.779e-04   4.151e-04    -3.321    -3.382    -0.061     -3.26
+O(0)          4.898e-13
+   O2              2.449e-13   2.462e-13   -12.611   -12.609     0.002     27.59
+
+------------------------------Saturation indices-------------------------------
+
+  Phase               SI** log IAP   log K(273 K,   1 atm)
+
+  H2(g)           -41.16    -44.17   -3.01  H2
+  H2O(g)           -2.19     -0.00    2.19  H2O
+  Halite           -7.32     -5.77    1.55  NaCl
+  O2(g)            -9.94    -12.61   -2.67  O2
+  Sylvite          -4.85     -4.08    0.77  KCl
+
+**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
+  For ideal gases, phi = 1.
+
+  3.2377e-01   1.0903e-09 
+Using mix 11.	
+Using exchange 11.	Exchange assemblage after simulation 2.
+
+Mixture 11.	
+
+	  2.213e-01 Solution 10	Solution after simulation 2.                           
+	  5.574e-01 Solution 11	Solution after simulation 2.                           
+	  2.213e-01 Solution 12	Solution after simulation 2.                           
+
+-----------------------------Exchange composition------------------------------
+
+X                4.800e-02 mol
+
+	                               Equiv-    Equivalent      Log 
+	Species             Moles      alents      Fraction     Gamma
+
+	KX                4.744e-02   4.744e-02   9.883e-01     0.000
+	NaX               5.610e-04   5.610e-04   1.169e-02    -0.061
+
+-----------------------------Solution composition------------------------------
+
+	Elements           Molality       Moles
+
+	Br                2.033e-02   2.033e-02
+	Cl                3.668e-03   3.668e-03
+	K                 2.376e-02   2.376e-02
+	Na                2.423e-04   2.423e-04
+
+----------------------------Description of solution----------------------------
+
+                                       pH  =   7.051      Charge balance
+                                       pe  =  13.530      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm,   0°C)  = 1816
+                          Density (g/cm³)  =   1.00184
+                               Volume (L)  =   1.00084
+                        Viscosity (mPa s)  =   1.76793
+                        Activity of water  =   0.999
+                 Ionic strength (mol/kgw)  =   2.400e-02
+                       Mass of water (kg)  =   1.000e+00
+                 Total alkalinity (eq/kg)  =  -8.497e-08
+                         Temperature (°C)  =   0.32
+                           Pressure (atm)  =  1.00
+                  Electrical balance (eq)  =   8.497e-08
+ Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
+                               Iterations  =   3
+                                  Total H  = 1.110124e+02
+                                  Total O  = 5.550622e+01
+
+----------------------------Distribution of species----------------------------
+
+                                               Log       Log       Log    mole V
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
+
+   H+              1.004e-07   8.896e-08    -6.998    -7.051    -0.052      0.00
+   OH-             1.551e-08   1.336e-08    -7.809    -7.874    -0.065     -6.00
+   H2O             5.551e+01   9.992e-01     1.744    -0.000     0.000     18.02
+Br            2.033e-02
+   Br-             2.033e-02   1.746e-02    -1.692    -1.758    -0.066     22.54
+Cl            3.668e-03
+   Cl-             3.668e-03   3.166e-03    -2.436    -2.500    -0.064     16.57
+   HCl             1.105e-10   1.131e-10    -9.957    -9.947     0.010     (0)  
+H(0)          0.000e+00
+   H2              0.000e+00   0.000e+00   -44.198   -44.196     0.002     28.64
+K             2.376e-02
+   K+              2.376e-02   2.049e-02    -1.624    -1.689    -0.064      7.86
+Na            2.423e-04
+   Na+             2.423e-04   2.104e-04    -3.616    -3.677    -0.061     -3.30
+O(0)          4.239e-13
+   O2              2.120e-13   2.131e-13   -12.674   -12.671     0.002     27.54
+
+------------------------------Saturation indices-------------------------------
+
+  Phase               SI** log IAP   log K(273 K,   1 atm)
+
+  H2(g)           -41.18    -44.20   -3.01  H2
+  H2O(g)           -2.20     -0.00    2.20  H2O
+  Halite           -7.72     -6.18    1.55  NaCl
+  O2(g)           -10.01    -12.67   -2.66  O2
+  Sylvite          -4.95     -4.19    0.77  KCl
+
+**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
+  For ideal gases, phi = 1.
+
+  1.6551e-01   1.0848e-09 
+Using mix 12.	
+Using exchange 12.	Exchange assemblage after simulation 2.
+
+Mixture 12.	
+
+	  2.213e-01 Solution 11	Solution after simulation 2.                           
+	  5.574e-01 Solution 12	Solution after simulation 2.                           
+	  2.213e-01 Solution 13	Solution after simulation 2.                           
+
+-----------------------------Exchange composition------------------------------
+
+X                4.800e-02 mol
+
+	                               Equiv-    Equivalent      Log 
+	Species             Moles      alents      Fraction     Gamma
+
+	KX                4.773e-02   4.773e-02   9.944e-01     0.000
+	NaX               2.705e-04   2.705e-04   5.636e-03    -0.061
+
+-----------------------------Solution composition------------------------------
+
+	Elements           Molality       Moles
+
+	Br                2.118e-02   2.118e-02
+	Cl                2.817e-03   2.817e-03
+	K                 2.388e-02   2.388e-02
+	Na                1.167e-04   1.167e-04
+
+----------------------------Description of solution----------------------------
+
+                                       pH  =   7.039      Charge balance
+                                       pe  =  13.544      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm,   0°C)  = 1809
+                          Density (g/cm³)  =   1.00187
+                               Volume (L)  =   1.00086
+                        Viscosity (mPa s)  =   1.77752
+                        Activity of water  =   0.999
+                 Ionic strength (mol/kgw)  =   2.400e-02
+                       Mass of water (kg)  =   1.000e+00
+                 Total alkalinity (eq/kg)  =  -8.833e-08
+                         Temperature (°C)  =   0.17
+                           Pressure (atm)  =  1.00
+                  Electrical balance (eq)  =   8.833e-08
+ Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
+                               Iterations  =   3
+                                  Total H  = 1.110124e+02
+                                  Total O  = 5.550622e+01
+
+----------------------------Distribution of species----------------------------
+
+                                               Log       Log       Log    mole V
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
+
+   H+              1.031e-07   9.139e-08    -6.987    -7.039    -0.052      0.00
+   OH-             1.486e-08   1.280e-08    -7.828    -7.893    -0.065     -6.03
+   H2O             5.551e+01   9.992e-01     1.744    -0.000     0.000     18.02
+Br            2.118e-02
+   Br-             2.118e-02   1.819e-02    -1.674    -1.740    -0.066     22.51
+Cl            2.817e-03
+   Cl-             2.817e-03   2.431e-03    -2.550    -2.614    -0.064     16.55
+   HCl             8.723e-11   8.930e-11   -10.059   -10.049     0.010     (0)  
+H(0)          0.000e+00
+   H2              0.000e+00   0.000e+00   -44.202   -44.200     0.002     28.65
+K             2.388e-02
+   K+              2.388e-02   2.060e-02    -1.622    -1.686    -0.064      7.85
+Na            1.167e-04
+   Na+             1.167e-04   1.014e-04    -3.933    -3.994    -0.061     -3.32
+O(0)          3.758e-13
+   O2              1.879e-13   1.889e-13   -12.726   -12.724     0.002     27.52
+
+------------------------------Saturation indices-------------------------------
+
+  Phase               SI** log IAP   log K(273 K,   1 atm)
+
+  H2(g)           -41.19    -44.20   -3.01  H2
+  H2O(g)           -2.21     -0.00    2.20  H2O
+  Halite           -8.16     -6.61    1.55  NaCl
+  O2(g)           -10.06    -12.72   -2.66  O2
+  Sylvite          -5.07     -4.30    0.76  KCl
+
+**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
+  For ideal gases, phi = 1.
+
+  8.0802e-02   1.0819e-09 
+Using mix 13.	
+Using exchange 13.	Exchange assemblage after simulation 2.
+
+Mixture 13.	
+
+	  2.213e-01 Solution 12	Solution after simulation 2.                           
+	  5.574e-01 Solution 13	Solution after simulation 2.                           
+	  2.213e-01 Solution 14	Solution after simulation 2.                           
+
+-----------------------------Exchange composition------------------------------
+
+X                4.800e-02 mol
+
+	                               Equiv-    Equivalent      Log 
+	Species             Moles      alents      Fraction     Gamma
+
+	KX                4.788e-02   4.788e-02   9.974e-01     0.000
+	NaX               1.241e-04   1.241e-04   2.585e-03    -0.061
+
+-----------------------------Solution composition------------------------------
+
+	Elements           Molality       Moles
+
+	Br                2.187e-02   2.187e-02
+	Cl                2.129e-03   2.129e-03
+	K                 2.395e-02   2.395e-02
+	Na                5.352e-05   5.352e-05
+
+----------------------------Description of solution----------------------------
+
+                                       pH  =   7.030      Charge balance
+                                       pe  =  13.541      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm,   0°C)  = 1806
+                          Density (g/cm³)  =   1.00189
+                               Volume (L)  =   1.00087
+                        Viscosity (mPa s)  =   1.78267
+                        Activity of water  =   0.999
+                 Ionic strength (mol/kgw)  =   2.400e-02
+                       Mass of water (kg)  =   1.000e+00
+                 Total alkalinity (eq/kg)  =  -9.104e-08
+                         Temperature (°C)  =   0.08
+                           Pressure (atm)  =  1.00
+                  Electrical balance (eq)  =   9.104e-08
+ Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
+                               Iterations  =   3
+                                  Total H  = 1.110124e+02
+                                  Total O  = 5.550622e+01
+
+----------------------------Distribution of species----------------------------
+
+                                               Log       Log       Log    mole V
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
+
+   H+              1.054e-07   9.342e-08    -6.977    -7.030    -0.052      0.00
+   OH-             1.442e-08   1.242e-08    -7.841    -7.906    -0.065     -6.04
+   H2O             5.551e+01   9.992e-01     1.744    -0.000     0.000     18.02
+Br            2.187e-02
+   Br-             2.187e-02   1.878e-02    -1.660    -1.726    -0.066     22.50
+Cl            2.129e-03
+   Cl-             2.129e-03   1.838e-03    -2.672    -2.736    -0.064     16.54
+   HCl             6.743e-11   6.903e-11   -10.171   -10.161     0.010     (0)  
+H(0)          0.000e+00
+   H2              0.000e+00   0.000e+00   -44.176   -44.173     0.002     28.65
+K             2.395e-02
+   K+              2.395e-02   2.065e-02    -1.621    -1.685    -0.064      7.84
+Na            5.352e-05
+   Na+             5.352e-05   4.649e-05    -4.272    -4.333    -0.061     -3.33
+O(0)          3.084e-13
+   O2              1.542e-13   1.551e-13   -12.812   -12.809     0.002     27.50
+
+------------------------------Saturation indices-------------------------------
+
+  Phase               SI** log IAP   log K(273 K,   1 atm)
+
+  H2(g)           -41.16    -44.17   -3.01  H2
+  H2O(g)           -2.21     -0.00    2.21  H2O
+  Halite           -8.62     -7.07    1.55  NaCl
+  O2(g)           -10.15    -12.81   -2.66  O2
+  Sylvite          -5.19     -4.42    0.76  KCl
+
+**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
+  For ideal gases, phi = 1.
+
+  3.7685e-02   1.0804e-09 
+Using mix 14.	
+Using exchange 14.	Exchange assemblage after simulation 2.
+
+Mixture 14.	
+
+	  2.213e-01 Solution 13	Solution after simulation 2.                           
+	  5.574e-01 Solution 14	Solution after simulation 2.                           
+	  2.213e-01 Solution 15	Solution after simulation 2.                           
+
+-----------------------------Exchange composition------------------------------
+
+X                4.800e-02 mol
+
+	                               Equiv-    Equivalent      Log 
+	Species             Moles      alents      Fraction     Gamma
+
+	KX                4.795e-02   4.795e-02   9.989e-01     0.000
+	NaX               5.415e-05   5.415e-05   1.128e-03    -0.061
+
+-----------------------------Solution composition------------------------------
+
+	Elements           Molality       Moles
+
+	Br                2.242e-02   2.242e-02
+	Cl                1.583e-03   1.583e-03
+	K                 2.398e-02   2.398e-02
+	Na                2.335e-05   2.335e-05
+
+----------------------------Description of solution----------------------------
+
+                                       pH  =   7.022      Charge balance
+                                       pe  =  13.534      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm,   0°C)  = 1805
+                          Density (g/cm³)  =   1.00191
+                               Volume (L)  =   1.00088
+                        Viscosity (mPa s)  =   1.78529
+                        Activity of water  =   0.999
+                 Ionic strength (mol/kgw)  =   2.400e-02
+                       Mass of water (kg)  =   1.000e+00
+                 Total alkalinity (eq/kg)  =  -9.320e-08
+                         Temperature (°C)  =   0.04
+                           Pressure (atm)  =  1.00
+                  Electrical balance (eq)  =   9.320e-08
+ Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
+                               Iterations  =   3
+                                  Total H  = 1.110124e+02
+                                  Total O  = 5.550622e+01
+
+----------------------------Distribution of species----------------------------
+
+                                               Log       Log       Log    mole V
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
+
+   H+              1.073e-07   9.507e-08    -6.970    -7.022    -0.052      0.00
+   OH-             1.411e-08   1.215e-08    -7.851    -7.915    -0.065     -6.04
+   H2O             5.551e+01   9.992e-01     1.744    -0.000     0.000     18.02
+Br            2.242e-02
+   Br-             2.242e-02   1.925e-02    -1.649    -1.715    -0.066     22.49
+Cl            1.583e-03
+   Cl-             1.583e-03   1.366e-03    -2.801    -2.864    -0.064     16.54
+   HCl             5.104e-11   5.225e-11   -10.292   -10.282     0.010     (0)  
+H(0)          0.000e+00
+   H2              0.000e+00   0.000e+00   -44.147   -44.145     0.002     28.65
+K             2.398e-02
+   K+              2.398e-02   2.068e-02    -1.620    -1.685    -0.064      7.84
+Na            2.335e-05
+   Na+             2.335e-05   2.029e-05    -4.632    -4.693    -0.061     -3.33
+O(0)          2.600e-13
+   O2              1.300e-13   1.307e-13   -12.886   -12.884     0.002     27.49
+
+------------------------------Saturation indices-------------------------------
+
+  Phase               SI** log IAP   log K(273 K,   1 atm)
+
+  H2(g)           -41.13    -44.14   -3.01  H2
+  H2O(g)           -2.21     -0.00    2.21  H2O
+  Halite           -9.11     -7.56    1.55  NaCl
+  O2(g)           -10.22    -12.88   -2.66  O2
+  Sylvite          -5.31     -4.55    0.76  KCl
+
+**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
+  For ideal gases, phi = 1.
+
+  1.6798e-02   1.0797e-09 
+Using mix 15.	
+Using exchange 15.	Exchange assemblage after simulation 2.
+
+Mixture 15.	
+
+	  2.213e-01 Solution 14	Solution after simulation 2.                           
+	  5.574e-01 Solution 15	Solution after simulation 2.                           
+	  2.213e-01 Solution 16	Solution after simulation 2.                           
+
+-----------------------------Exchange composition------------------------------
+
+X                4.800e-02 mol
+
+	                               Equiv-    Equivalent      Log 
+	Species             Moles      alents      Fraction     Gamma
+
+	KX                4.798e-02   4.798e-02   9.995e-01     0.000
+	NaX               2.251e-05   2.251e-05   4.690e-04    -0.061
+
+-----------------------------Solution composition------------------------------
+
+	Elements           Molality       Moles
+
+	Br                2.284e-02   2.284e-02
+	Cl                1.158e-03   1.158e-03
+	K                 2.399e-02   2.399e-02
+	Na                9.707e-06   9.707e-06
+
+----------------------------Description of solution----------------------------
+
+                                       pH  =   7.016      Charge balance
+                                       pe  =  13.532      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm,   0°C)  = 1804
+                          Density (g/cm³)  =   1.00192
+                               Volume (L)  =   1.00088
+                        Viscosity (mPa s)  =   1.78655
+                        Activity of water  =   0.999
+                 Ionic strength (mol/kgw)  =   2.400e-02
+                       Mass of water (kg)  =   1.000e+00
+                 Total alkalinity (eq/kg)  =  -9.488e-08
+                         Temperature (°C)  =   0.02
+                           Pressure (atm)  =  1.00
+                  Electrical balance (eq)  =   9.488e-08
+ Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
+                               Iterations  =   3
+                                  Total H  = 1.110124e+02
+                                  Total O  = 5.550622e+01
+
+----------------------------Distribution of species----------------------------
+
+                                               Log       Log       Log    mole V
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
+
+   H+              1.087e-07   9.638e-08    -6.964    -7.016    -0.052      0.00
+   OH-             1.389e-08   1.197e-08    -7.857    -7.922    -0.065     -6.05
+   H2O             5.551e+01   9.992e-01     1.744    -0.000     0.000     18.02
+Br            2.284e-02
+   Br-             2.284e-02   1.962e-02    -1.641    -1.707    -0.066     22.49
+Cl            1.158e-03
+   Cl-             1.158e-03   9.995e-04    -2.936    -3.000    -0.064     16.54
+   HCl             3.785e-11   3.875e-11   -10.422   -10.412     0.010     (0)  
+H(0)          0.000e+00
+   H2              0.000e+00   0.000e+00   -44.131   -44.129     0.002     28.65
+K             2.399e-02
+   K+              2.399e-02   2.069e-02    -1.620    -1.684    -0.064      7.84
+Na            9.707e-06
+   Na+             9.707e-06   8.433e-06    -5.013    -5.074    -0.061     -3.34
+O(0)          2.376e-13
+   O2              1.188e-13   1.195e-13   -12.925   -12.923     0.002     27.49
+
+------------------------------Saturation indices-------------------------------
+
+  Phase               SI** log IAP   log K(273 K,   1 atm)
+
+  H2(g)           -41.12    -44.13   -3.01  H2
+  H2O(g)           -2.21     -0.00    2.21  H2O
+  Halite           -9.62     -8.07    1.55  NaCl
+  O2(g)           -10.26    -12.92   -2.66  O2
+  Sylvite          -5.45     -4.68    0.76  KCl
+
+**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
+  For ideal gases, phi = 1.
+
+  7.1587e-03   1.0793e-09 
+Using mix 16.	
+Using exchange 16.	Exchange assemblage after simulation 2.
+
+Mixture 16.	
+
+	  2.213e-01 Solution 15	Solution after simulation 2.                           
+	  5.574e-01 Solution 16	Solution after simulation 2.                           
+	  2.213e-01 Solution 17	Solution after simulation 2.                           
+
+-----------------------------Exchange composition------------------------------
+
+X                4.800e-02 mol
+
+	                               Equiv-    Equivalent      Log 
+	Species             Moles      alents      Fraction     Gamma
+
+	KX                4.799e-02   4.799e-02   9.998e-01     0.000
+	NaX               8.920e-06   8.920e-06   1.858e-04    -0.061
+
+-----------------------------Solution composition------------------------------
+
+	Elements           Molality       Moles
+
+	Br                2.317e-02   2.317e-02
+	Cl                8.331e-04   8.331e-04
+	K                 2.400e-02   2.400e-02
+	Na                3.846e-06   3.846e-06
+
+----------------------------Description of solution----------------------------
+
+                                       pH  =   7.012      Charge balance
+                                       pe  =  13.517      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm,   0°C)  = 1804
+                          Density (g/cm³)  =   1.00193
+                               Volume (L)  =   1.00088
+                        Viscosity (mPa s)  =   1.78712
+                        Activity of water  =   0.999
+                 Ionic strength (mol/kgw)  =   2.400e-02
+                       Mass of water (kg)  =   1.000e+00
+                 Total alkalinity (eq/kg)  =  -9.616e-08
+                         Temperature (°C)  =   0.01
+                           Pressure (atm)  =  1.00
+                  Electrical balance (eq)  =   9.616e-08
+ Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
+                               Iterations  =   3
+                                  Total H  = 1.110124e+02
+                                  Total O  = 5.550622e+01
+
+----------------------------Distribution of species----------------------------
+
+                                               Log       Log       Log    mole V
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
+
+   H+              1.099e-07   9.739e-08    -6.959    -7.012    -0.052      0.00
+   OH-             1.373e-08   1.183e-08    -7.862    -7.927    -0.065     -6.05
+   H2O             5.551e+01   9.992e-01     1.744    -0.000     0.000     18.02
+Br            2.317e-02
+   Br-             2.317e-02   1.990e-02    -1.635    -1.701    -0.066     22.49
+Cl            8.331e-04
+   Cl-             8.331e-04   7.191e-04    -3.079    -3.143    -0.064     16.53
+   HCl             2.752e-11   2.818e-11   -10.560   -10.550     0.010     (0)  
+H(0)          0.000e+00
+   H2              0.000e+00   0.000e+00   -44.091   -44.088     0.002     28.65
+K             2.400e-02
+   K+              2.400e-02   2.069e-02    -1.620    -1.684    -0.064      7.84
+Na            3.846e-06
+   Na+             3.846e-06   3.341e-06    -5.415    -5.476    -0.061     -3.34
+O(0)          1.952e-13
+   O2              9.760e-14   9.814e-14   -13.011   -13.008     0.002     27.49
+
+------------------------------Saturation indices-------------------------------
+
+  Phase               SI** log IAP   log K(273 K,   1 atm)
+
+  H2(g)           -41.08    -44.09   -3.01  H2
+  H2O(g)           -2.21     -0.00    2.21  H2O
+  Halite          -10.17     -8.62    1.55  NaCl
+  O2(g)           -10.35    -13.01   -2.66  O2
+  Sylvite          -5.59     -4.83    0.76  KCl
+
+**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
+  For ideal gases, phi = 1.
+
+  2.9184e-03   1.0792e-09 
+Using mix 17.	
+Using exchange 17.	Exchange assemblage after simulation 2.
+
+Mixture 17.	
+
+	  2.213e-01 Solution 16	Solution after simulation 2.                           
+	  5.574e-01 Solution 17	Solution after simulation 2.                           
+	  2.213e-01 Solution 18	Solution after simulation 2.                           
+
+-----------------------------Exchange composition------------------------------
+
+X                4.800e-02 mol
+
+	                               Equiv-    Equivalent      Log 
+	Species             Moles      alents      Fraction     Gamma
+
+	KX                4.800e-02   4.800e-02   9.999e-01     0.000
+	NaX               3.371e-06   3.371e-06   7.023e-05    -0.061
+
+-----------------------------Solution composition------------------------------
+
+	Elements           Molality       Moles
+
+	Br                2.341e-02   2.341e-02
+	Cl                5.894e-04   5.894e-04
+	K                 2.400e-02   2.400e-02
+	Na                1.454e-06   1.454e-06
+
+----------------------------Description of solution----------------------------
+
+                                       pH  =   7.008      Charge balance
+                                       pe  =  13.506      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm,   0°C)  = 1804
+                          Density (g/cm³)  =   1.00194
+                               Volume (L)  =   1.00088
+                        Viscosity (mPa s)  =   1.78736
+                        Activity of water  =   0.999
+                 Ionic strength (mol/kgw)  =   2.400e-02
+                       Mass of water (kg)  =   1.000e+00
+                 Total alkalinity (eq/kg)  =  -9.712e-08
+                         Temperature (°C)  =   0.00
+                           Pressure (atm)  =  1.00
+                  Electrical balance (eq)  =   9.712e-08
+ Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
+                               Iterations  =   3
+                                  Total H  = 1.110124e+02
+                                  Total O  = 5.550622e+01
+
+----------------------------Distribution of species----------------------------
+
+                                               Log       Log       Log    mole V
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
+
+   H+              1.107e-07   9.815e-08    -6.956    -7.008    -0.052      0.00
+   OH-             1.362e-08   1.173e-08    -7.866    -7.931    -0.065     -6.05
+   H2O             5.551e+01   9.992e-01     1.744    -0.000     0.000     18.02
+Br            2.341e-02
+   Br-             2.341e-02   2.011e-02    -1.631    -1.697    -0.066     22.49
+Cl            5.894e-04
+   Cl-             5.894e-04   5.088e-04    -3.230    -3.293    -0.064     16.53
+   HCl             1.962e-11   2.009e-11   -10.707   -10.697     0.010     (0)  
+H(0)          0.000e+00
+   H2              0.000e+00   0.000e+00   -44.063   -44.061     0.002     28.65
+K             2.400e-02
+   K+              2.400e-02   2.070e-02    -1.620    -1.684    -0.064      7.84
+Na            1.454e-06
+   Na+             1.454e-06   1.263e-06    -5.838    -5.899    -0.061     -3.34
+O(0)          1.716e-13
+   O2              8.580e-14   8.627e-14   -13.067   -13.064     0.002     27.49
+
+------------------------------Saturation indices-------------------------------
+
+  Phase               SI** log IAP   log K(273 K,   1 atm)
+
+  H2(g)           -41.05    -44.06   -3.01  H2
+  H2O(g)           -2.21     -0.00    2.21  H2O
+  Halite          -10.74     -9.19    1.55  NaCl
+  O2(g)           -10.41    -13.06   -2.66  O2
+  Sylvite          -5.74     -4.98    0.76  KCl
+
+**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
+  For ideal gases, phi = 1.
+
+  1.1387e-03   1.0791e-09 
+Using mix 18.	
+Using exchange 18.	Exchange assemblage after simulation 2.
+
+Mixture 18.	
+
+	  2.213e-01 Solution 17	Solution after simulation 2.                           
+	  5.574e-01 Solution 18	Solution after simulation 2.                           
+	  2.213e-01 Solution 19	Solution after simulation 2.                           
+
+-----------------------------Exchange composition------------------------------
+
+X                4.800e-02 mol
+
+	                               Equiv-    Equivalent      Log 
+	Species             Moles      alents      Fraction     Gamma
+
+	KX                4.800e-02   4.800e-02   1.000e+00     0.000
+	NaX               1.216e-06   1.216e-06   2.534e-05    -0.061
+
+-----------------------------Solution composition------------------------------
+
+	Elements           Molality       Moles
+
+	Br                2.359e-02   2.359e-02
+	Cl                4.100e-04   4.100e-04
+	K                 2.400e-02   2.400e-02
+	Na                5.244e-07   5.244e-07
+
+----------------------------Description of solution----------------------------
+
+                                       pH  =   7.006      Charge balance
+                                       pe  =  13.488      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm,   0°C)  = 1804
+                          Density (g/cm³)  =   1.00195
+                               Volume (L)  =   1.00089
+                        Viscosity (mPa s)  =   1.78746
+                        Activity of water  =   0.999
+                 Ionic strength (mol/kgw)  =   2.400e-02
+                       Mass of water (kg)  =   1.000e+00
+                 Total alkalinity (eq/kg)  =  -9.783e-08
+                         Temperature (°C)  =   0.00
+                           Pressure (atm)  =  1.00
+                  Electrical balance (eq)  =   9.783e-08
+ Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
+                               Iterations  =   3
+                                  Total H  = 1.110124e+02
+                                  Total O  = 5.550622e+01
+
+----------------------------Distribution of species----------------------------
+
+                                               Log       Log       Log    mole V
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
+
+   H+              1.114e-07   9.871e-08    -6.953    -7.006    -0.052      0.00
+   OH-             1.354e-08   1.166e-08    -7.868    -7.933    -0.065     -6.05
+   H2O             5.551e+01   9.992e-01     1.744    -0.000     0.000     18.02
+Br            2.359e-02
+   Br-             2.359e-02   2.026e-02    -1.627    -1.693    -0.066     22.49
+Cl            4.100e-04
+   Cl-             4.100e-04   3.539e-04    -3.387    -3.451    -0.064     16.53
+   HCl             1.373e-11   1.405e-11   -10.862   -10.852     0.010     (0)  
+H(0)          0.000e+00
+   H2              0.000e+00   0.000e+00   -44.022   -44.020     0.002     28.65
+K             2.400e-02
+   K+              2.400e-02   2.070e-02    -1.620    -1.684    -0.064      7.84
+Na            5.244e-07
+   Na+             5.244e-07   4.555e-07    -6.280    -6.341    -0.061     -3.34
+O(0)          1.415e-13
+   O2              7.077e-14   7.116e-14   -13.150   -13.148     0.002     27.49
+
+------------------------------Saturation indices-------------------------------
+
+  Phase               SI** log IAP   log K(273 K,   1 atm)
+
+  H2(g)           -41.01    -44.02   -3.01  H2
+  H2O(g)           -2.21     -0.00    2.21  H2O
+  Halite          -11.34     -9.79    1.55  NaCl
+  O2(g)           -10.49    -13.15   -2.66  O2
+  Sylvite          -5.90     -5.14    0.76  KCl
+
+**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
+  For ideal gases, phi = 1.
+
+  4.2546e-04   1.0791e-09 
+Using mix 19.	
+Using exchange 19.	Exchange assemblage after simulation 2.
+
+Mixture 19.	
+
+	  2.213e-01 Solution 18	Solution after simulation 2.                           
+	  5.574e-01 Solution 19	Solution after simulation 2.                           
+	  2.213e-01 Solution 20	Solution after simulation 2.                           
+
+-----------------------------Exchange composition------------------------------
+
+X                4.800e-02 mol
+
+	                               Equiv-    Equivalent      Log 
+	Species             Moles      alents      Fraction     Gamma
+
+	KX                4.800e-02   4.800e-02   1.000e+00     0.000
+	NaX               4.191e-07   4.191e-07   8.731e-06    -0.061
+
+-----------------------------Solution composition------------------------------
+
+	Elements           Molality       Moles
+
+	Br                2.372e-02   2.372e-02
+	Cl                2.804e-04   2.804e-04
+	K                 2.400e-02   2.400e-02
+	Na                1.807e-07   1.807e-07
+
+----------------------------Description of solution----------------------------
+
+                                       pH  =   7.004      Charge balance
+                                       pe  =  13.473      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm,   0°C)  = 1804
+                          Density (g/cm³)  =   1.00196
+                               Volume (L)  =   1.00089
+                        Viscosity (mPa s)  =   1.78749
+                        Activity of water  =   0.999
+                 Ionic strength (mol/kgw)  =   2.400e-02
+                       Mass of water (kg)  =   1.000e+00
+                 Total alkalinity (eq/kg)  =  -9.834e-08
+                         Temperature (°C)  =   0.00
+                           Pressure (atm)  =  1.00
+                  Electrical balance (eq)  =   9.834e-08
+ Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
+                               Iterations  =   3
+                                  Total H  = 1.110124e+02
+                                  Total O  = 5.550622e+01
+
+----------------------------Distribution of species----------------------------
+
+                                               Log       Log       Log    mole V
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
+
+   H+              1.118e-07   9.912e-08    -6.952    -7.004    -0.052      0.00
+   OH-             1.348e-08   1.162e-08    -7.870    -7.935    -0.065     -6.05
+   H2O             5.551e+01   9.992e-01     1.744    -0.000     0.000     18.02
+Br            2.372e-02
+   Br-             2.372e-02   2.037e-02    -1.625    -1.691    -0.066     22.49
+Cl            2.804e-04
+   Cl-             2.804e-04   2.420e-04    -3.552    -3.616    -0.064     16.53
+   HCl             9.426e-12   9.650e-12   -11.026   -11.015     0.010     (0)  
+H(0)          0.000e+00
+   H2              0.000e+00   0.000e+00   -43.987   -43.985     0.002     28.65
+K             2.400e-02
+   K+              2.400e-02   2.070e-02    -1.620    -1.684    -0.064      7.84
+Na            1.807e-07
+   Na+             1.807e-07   1.570e-07    -6.743    -6.804    -0.061     -3.34
+O(0)          1.206e-13
+   O2              6.030e-14   6.064e-14   -13.220   -13.217     0.002     27.49
+
+------------------------------Saturation indices-------------------------------
+
+  Phase               SI** log IAP   log K(273 K,   1 atm)
+
+  H2(g)           -40.97    -43.98   -3.01  H2
+  H2O(g)           -2.21     -0.00    2.21  H2O
+  Halite          -11.97    -10.42    1.55  NaCl
+  O2(g)           -10.56    -13.22   -2.66  O2
+  Sylvite          -6.06     -5.30    0.76  KCl
+
+**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
+  For ideal gases, phi = 1.
+
+  1.5231e-04   1.0791e-09 
+Using mix 20.	
+Using exchange 20.	Exchange assemblage after simulation 2.
+
+Mixture 20.	
+
+	  2.213e-01 Solution 19	Solution after simulation 2.                           
+	  5.574e-01 Solution 20	Solution after simulation 2.                           
+	  2.213e-01 Solution 21	Solution after simulation 2.                           
+
+-----------------------------Exchange composition------------------------------
+
+X                4.800e-02 mol
+
+	                               Equiv-    Equivalent      Log 
+	Species             Moles      alents      Fraction     Gamma
+
+	KX                4.800e-02   4.800e-02   1.000e+00     0.000
+	NaX               1.381e-07   1.381e-07   2.876e-06    -0.061
+
+-----------------------------Solution composition------------------------------
+
+	Elements           Molality       Moles
+
+	Br                2.381e-02   2.381e-02
+	Cl                1.884e-04   1.884e-04
+	K                 2.400e-02   2.400e-02
+	Na                5.953e-08   5.953e-08
+
+----------------------------Description of solution----------------------------
+
+                                       pH  =   7.003      Charge balance
+                                       pe  =  13.444      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm,   0°C)  = 1804
+                          Density (g/cm³)  =   1.00196
+                               Volume (L)  =   1.00089
+                        Viscosity (mPa s)  =   1.78750
+                        Activity of water  =   0.999
+                 Ionic strength (mol/kgw)  =   2.400e-02
+                       Mass of water (kg)  =   1.000e+00
+                 Total alkalinity (eq/kg)  =  -9.870e-08
+                         Temperature (°C)  =   0.00
+                           Pressure (atm)  =  1.00
+                  Electrical balance (eq)  =   9.870e-08
+ Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
+                               Iterations  =   3
+                                  Total H  = 1.110124e+02
+                                  Total O  = 5.550622e+01
+
+----------------------------Distribution of species----------------------------
+
+                                               Log       Log       Log    mole V
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
+
+   H+              1.121e-07   9.941e-08    -6.950    -7.003    -0.052      0.00
+   OH-             1.344e-08   1.158e-08    -7.872    -7.936    -0.065     -6.05
+   H2O             5.551e+01   9.992e-01     1.744    -0.000     0.000     18.02
+Br            2.381e-02
+   Br-             2.381e-02   2.045e-02    -1.623    -1.689    -0.066     22.49
+Cl            1.884e-04
+   Cl-             1.884e-04   1.626e-04    -3.725    -3.789    -0.064     16.53
+   HCl             6.354e-12   6.505e-12   -11.197   -11.187     0.010     (0)  
+H(0)          0.000e+00
+   H2              0.000e+00   0.000e+00   -43.928   -43.925     0.002     28.65
+K             2.400e-02
+   K+              2.400e-02   2.070e-02    -1.620    -1.684    -0.064      7.84
+Na            5.953e-08
+   Na+             5.953e-08   5.172e-08    -7.225    -7.286    -0.061     -3.34
+O(0)          9.158e-14
+   O2              4.579e-14   4.604e-14   -13.339   -13.337     0.002     27.49
+
+------------------------------Saturation indices-------------------------------
+
+  Phase               SI** log IAP   log K(273 K,   1 atm)
+
+  H2(g)           -40.91    -43.93   -3.01  H2
+  H2O(g)           -2.21     -0.00    2.21  H2O
+  Halite          -12.62    -11.08    1.55  NaCl
+  O2(g)           -10.68    -13.34   -2.66  O2
+  Sylvite          -6.24     -5.47    0.76  KCl
+
+**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
+  For ideal gases, phi = 1.
+
+  5.2272e-05   1.0791e-09 
+Using mix 21.	
+Using exchange 21.	Exchange assemblage after simulation 2.
+
+Mixture 21.	
+
+	  2.213e-01 Solution 20	Solution after simulation 2.                           
+	  5.574e-01 Solution 21	Solution after simulation 2.                           
+	  2.213e-01 Solution 22	Solution after simulation 2.                           
+
+-----------------------------Exchange composition------------------------------
+
+X                4.800e-02 mol
+
+	                               Equiv-    Equivalent      Log 
+	Species             Moles      alents      Fraction     Gamma
+
+	KX                4.800e-02   4.800e-02   1.000e+00     0.000
+	NaX               4.351e-08   4.351e-08   9.065e-07    -0.061
+
+-----------------------------Solution composition------------------------------
+
+	Elements           Molality       Moles
+
+	Br                2.388e-02   2.388e-02
+	Cl                1.245e-04   1.245e-04
+	K                 2.400e-02   2.400e-02
+	Na                1.876e-08   1.876e-08
+
+----------------------------Description of solution----------------------------
+
+                                       pH  =   7.002      Charge balance
+                                       pe  =  13.436      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm,   0°C)  = 1804
+                          Density (g/cm³)  =   1.00196
+                               Volume (L)  =   1.00089
+                        Viscosity (mPa s)  =   1.78750
+                        Activity of water  =   0.999
+                 Ionic strength (mol/kgw)  =   2.400e-02
+                       Mass of water (kg)  =   1.000e+00
+                 Total alkalinity (eq/kg)  =  -9.896e-08
+                         Temperature (°C)  =   0.00
+                           Pressure (atm)  =  1.00
+                  Electrical balance (eq)  =   9.896e-08
+ Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
+                               Iterations  =   3
+                                  Total H  = 1.110124e+02
+                                  Total O  = 5.550622e+01
+
+----------------------------Distribution of species----------------------------
+
+                                               Log       Log       Log    mole V
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
+
+   H+              1.124e-07   9.961e-08    -6.949    -7.002    -0.052      0.00
+   OH-             1.341e-08   1.156e-08    -7.872    -7.937    -0.065     -6.05
+   H2O             5.551e+01   9.992e-01     1.744    -0.000     0.000     18.02
+Br            2.388e-02
+   Br-             2.388e-02   2.051e-02    -1.622    -1.688    -0.066     22.49
+Cl            1.245e-04
+   Cl-             1.245e-04   1.074e-04    -3.905    -3.969    -0.064     16.53
+   HCl             4.205e-12   4.305e-12   -11.376   -11.366     0.010     (0)  
+H(0)          0.000e+00
+   H2              0.000e+00   0.000e+00   -43.909   -43.907     0.002     28.65
+K             2.400e-02
+   K+              2.400e-02   2.070e-02    -1.620    -1.684    -0.064      7.84
+Na            1.876e-08
+   Na+             1.876e-08   1.630e-08    -7.727    -7.788    -0.061     -3.34
+O(0)          8.413e-14
+   O2              4.206e-14   4.230e-14   -13.376   -13.374     0.002     27.49
+
+------------------------------Saturation indices-------------------------------
+
+  Phase               SI** log IAP   log K(273 K,   1 atm)
+
+  H2(g)           -40.90    -43.91   -3.01  H2
+  H2O(g)           -2.21     -0.00    2.21  H2O
+  Halite          -13.30    -11.76    1.55  NaCl
+  O2(g)           -10.72    -13.37   -2.66  O2
+  Sylvite          -6.42     -5.65    0.76  KCl
+
+**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
+  For ideal gases, phi = 1.
+
+  1.7207e-05   1.0791e-09 
+Using mix 22.	
+Using exchange 22.	Exchange assemblage after simulation 2.
+
+Mixture 22.	
+
+	  2.213e-01 Solution 21	Solution after simulation 2.                           
+	  5.574e-01 Solution 22	Solution after simulation 2.                           
+	  2.213e-01 Solution 23	Solution after simulation 2.                           
+
+-----------------------------Exchange composition------------------------------
+
+X                4.800e-02 mol
+
+	                               Equiv-    Equivalent      Log 
+	Species             Moles      alents      Fraction     Gamma
+
+	KX                4.800e-02   4.800e-02   1.000e+00    -0.000
+	NaX               1.313e-08   1.313e-08   2.735e-07    -0.061
+
+-----------------------------Solution composition------------------------------
+
+	Elements           Molality       Moles
+
+	Br                2.392e-02   2.392e-02
+	Cl                8.078e-05   8.078e-05
+	K                 2.400e-02   2.400e-02
+	Na                5.660e-09   5.660e-09
+
+----------------------------Description of solution----------------------------
+
+                                       pH  =   7.001      Charge balance
+                                       pe  =  13.429      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm,   0°C)  = 1804
+                          Density (g/cm³)  =   1.00196
+                               Volume (L)  =   1.00089
+                        Viscosity (mPa s)  =   1.78750
+                        Activity of water  =   0.999
+                 Ionic strength (mol/kgw)  =   2.400e-02
+                       Mass of water (kg)  =   1.000e+00
+                 Total alkalinity (eq/kg)  =  -9.913e-08
+                         Temperature (°C)  =   0.00
+                           Pressure (atm)  =  1.00
+                  Electrical balance (eq)  =   9.913e-08
+ Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
+                               Iterations  =   3
+                                  Total H  = 1.110124e+02
+                                  Total O  = 5.550622e+01
+
+----------------------------Distribution of species----------------------------
+
+                                               Log       Log       Log    mole V
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
+
+   H+              1.125e-07   9.975e-08    -6.949    -7.001    -0.052      0.00
+   OH-             1.340e-08   1.154e-08    -7.873    -7.938    -0.065     -6.05
+   H2O             5.551e+01   9.992e-01     1.744    -0.000     0.000     18.02
+Br            2.392e-02
+   Br-             2.392e-02   2.054e-02    -1.621    -1.687    -0.066     22.49
+Cl            8.078e-05
+   Cl-             8.078e-05   6.973e-05    -4.093    -4.157    -0.064     16.53
+   HCl             2.733e-12   2.798e-12   -11.563   -11.553     0.010     (0)  
+H(0)          0.000e+00
+   H2              0.000e+00   0.000e+00   -43.895   -43.892     0.002     28.65
+K             2.400e-02
+   K+              2.400e-02   2.070e-02    -1.620    -1.684    -0.064      7.84
+Na            5.660e-09
+   Na+             5.660e-09   4.917e-09    -8.247    -8.308    -0.061     -3.34
+O(0)          7.871e-14
+   O2              3.935e-14   3.957e-14   -13.405   -13.403     0.002     27.49
+
+------------------------------Saturation indices-------------------------------
+
+  Phase               SI** log IAP   log K(273 K,   1 atm)
+
+  H2(g)           -40.88    -43.89   -3.01  H2
+  H2O(g)           -2.21     -0.00    2.21  H2O
+  Halite          -14.01    -12.46    1.55  NaCl
+  O2(g)           -10.74    -13.40   -2.66  O2
+  Sylvite          -6.60     -5.84    0.76  KCl
+
+**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
+  For ideal gases, phi = 1.
+
+  5.4361e-06   1.0791e-09 
+Using mix 23.	
+Using exchange 23.	Exchange assemblage after simulation 2.
+
+Mixture 23.	
+
+	  2.213e-01 Solution 22	Solution after simulation 2.                           
+	  5.574e-01 Solution 23	Solution after simulation 2.                           
+	  2.213e-01 Solution 24	Solution after simulation 2.                           
+
+-----------------------------Exchange composition------------------------------
+
+X                4.800e-02 mol
+
+	                               Equiv-    Equivalent      Log 
+	Species             Moles      alents      Fraction     Gamma
+
+	KX                4.800e-02   4.800e-02   1.000e+00     0.000
+	NaX               3.794e-09   3.794e-09   7.904e-08    -0.061
+
+-----------------------------Solution composition------------------------------
+
+	Elements           Molality       Moles
+
+	Br                2.395e-02   2.395e-02
+	Cl                5.151e-05   5.151e-05
+	K                 2.400e-02   2.400e-02
+	Na                1.636e-09   1.636e-09
+
+----------------------------Description of solution----------------------------
+
+                                       pH  =   7.001      Charge balance
+                                       pe  =  13.405      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm,   0°C)  = 1804
+                          Density (g/cm³)  =   1.00196
+                               Volume (L)  =   1.00089
+                        Viscosity (mPa s)  =   1.78750
+                        Activity of water  =   0.999
+                 Ionic strength (mol/kgw)  =   2.400e-02
+                       Mass of water (kg)  =   1.000e+00
+                 Total alkalinity (eq/kg)  =  -9.925e-08
+                         Temperature (°C)  =   0.00
+                           Pressure (atm)  =  1.00
+                  Electrical balance (eq)  =   9.925e-08
+ Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
+                               Iterations  =   3
+                                  Total H  = 1.110124e+02
+                                  Total O  = 5.550622e+01
+
+----------------------------Distribution of species----------------------------
+
+                                               Log       Log       Log    mole V
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
+
+   H+              1.126e-07   9.984e-08    -6.948    -7.001    -0.052      0.00
+   OH-             1.338e-08   1.153e-08    -7.873    -7.938    -0.065     -6.05
+   H2O             5.551e+01   9.992e-01     1.744    -0.000     0.000     18.02
+Br            2.395e-02
+   Br-             2.395e-02   2.057e-02    -1.621    -1.687    -0.066     22.49
+Cl            5.151e-05
+   Cl-             5.151e-05   4.446e-05    -4.288    -4.352    -0.064     16.53
+   HCl             1.744e-12   1.786e-12   -11.758   -11.748     0.010     (0)  
+H(0)          0.000e+00
+   H2              0.000e+00   0.000e+00   -43.846   -43.844     0.002     28.65
+K             2.400e-02
+   K+              2.400e-02   2.070e-02    -1.620    -1.684    -0.064      7.84
+Na            1.636e-09
+   Na+             1.636e-09   1.421e-09    -8.786    -8.847    -0.061     -3.34
+O(0)          6.298e-14
+   O2              3.149e-14   3.167e-14   -13.502   -13.499     0.002     27.49
+
+------------------------------Saturation indices-------------------------------
+
+  Phase               SI** log IAP   log K(273 K,   1 atm)
+
+  H2(g)           -40.83    -43.84   -3.01  H2
+  H2O(g)           -2.21     -0.00    2.21  H2O
+  Halite          -14.75    -13.20    1.55  NaCl
+  O2(g)           -10.84    -13.50   -2.66  O2
+  Sylvite          -6.80     -6.04    0.76  KCl
+
+**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
+  For ideal gases, phi = 1.
+
+  1.6491e-06   1.0791e-09 
+Using mix 24.	
+Using exchange 24.	Exchange assemblage after simulation 2.
+
+Mixture 24.	
+
+	  2.213e-01 Solution 23	Solution after simulation 2.                           
+	  5.574e-01 Solution 24	Solution after simulation 2.                           
+	  2.213e-01 Solution 25	Solution after simulation 2.                           
+
+-----------------------------Exchange composition------------------------------
+
+X                4.800e-02 mol
+
+	                               Equiv-    Equivalent      Log 
+	Species             Moles      alents      Fraction     Gamma
+
+	KX                4.800e-02   4.800e-02   1.000e+00    -0.000
+	NaX               1.051e-09   1.051e-09   2.190e-08    -0.061
+
+-----------------------------Solution composition------------------------------
+
+	Elements           Molality       Moles
+
+	Br                2.397e-02   2.397e-02
+	Cl                3.228e-05   3.228e-05
+	K                 2.400e-02   2.400e-02
+	Na                4.532e-10   4.532e-10
+
+----------------------------Description of solution----------------------------
+
+                                       pH  =   7.000      Charge balance
+                                       pe  =  13.416      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm,   0°C)  = 1804
+                          Density (g/cm³)  =   1.00197
+                               Volume (L)  =   1.00089
+                        Viscosity (mPa s)  =   1.78750
+                        Activity of water  =   0.999
+                 Ionic strength (mol/kgw)  =   2.400e-02
+                       Mass of water (kg)  =   1.000e+00
+                 Total alkalinity (eq/kg)  =  -9.932e-08
+                         Temperature (°C)  =   0.00
+                           Pressure (atm)  =  1.00
+                  Electrical balance (eq)  =   9.932e-08
+ Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
+                               Iterations  =   3
+                                  Total H  = 1.110124e+02
+                                  Total O  = 5.550622e+01
+
+----------------------------Distribution of species----------------------------
+
+                                               Log       Log       Log    mole V
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
+
+   H+              1.127e-07   9.990e-08    -6.948    -7.000    -0.052      0.00
+   OH-             1.337e-08   1.152e-08    -7.874    -7.938    -0.065     -6.05
+   H2O             5.551e+01   9.992e-01     1.744    -0.000     0.000     18.02
+Br            2.397e-02
+   Br-             2.397e-02   2.059e-02    -1.620    -1.686    -0.066     22.49
+Cl            3.228e-05
+   Cl-             3.228e-05   2.786e-05    -4.491    -4.555    -0.064     16.53
+   HCl             1.094e-12   1.120e-12   -11.961   -11.951     0.010     (0)  
+H(0)          0.000e+00
+   H2              0.000e+00   0.000e+00   -43.866   -43.864     0.002     28.65
+K             2.400e-02
+   K+              2.400e-02   2.070e-02    -1.620    -1.684    -0.064      7.84
+Na            4.532e-10
+   Na+             4.532e-10   3.937e-10    -9.344    -9.405    -0.061     -3.34
+O(0)          6.910e-14
+   O2              3.455e-14   3.474e-14   -13.462   -13.459     0.002     27.49
+
+------------------------------Saturation indices-------------------------------
+
+  Phase               SI** log IAP   log K(273 K,   1 atm)
+
+  H2(g)           -40.85    -43.86   -3.01  H2
+  H2O(g)           -2.21     -0.00    2.21  H2O
+  Halite          -15.51    -13.96    1.55  NaCl
+  O2(g)           -10.80    -13.46   -2.66  O2
+  Sylvite          -7.00     -6.24    0.76  KCl
+
+**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
+  For ideal gases, phi = 1.
+
+  4.8063e-07   1.0791e-09 
+Using mix 25.	
+Using exchange 25.	Exchange assemblage after simulation 2.
+
+Mixture 25.	
+
+	  2.213e-01 Solution 24	Solution after simulation 2.                           
+	  5.574e-01 Solution 25	Solution after simulation 2.                           
+	  2.213e-01 Solution 26	Solution after simulation 2.                           
+
+-----------------------------Exchange composition------------------------------
+
+X                4.800e-02 mol
+
+	                               Equiv-    Equivalent      Log 
+	Species             Moles      alents      Fraction     Gamma
+
+	KX                4.800e-02   4.800e-02   1.000e+00     0.000
+	NaX               2.793e-10   2.793e-10   5.819e-09    -0.061
+
+-----------------------------Solution composition------------------------------
+
+	Elements           Molality       Moles
+
+	Br                2.398e-02   2.398e-02
+	Cl                1.988e-05   1.988e-05
+	K                 2.400e-02   2.400e-02
+	Na                1.204e-10   1.204e-10
+
+----------------------------Description of solution----------------------------
+
+                                       pH  =   7.000      Charge balance
+                                       pe  =  13.376      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm,   0°C)  = 1804
+                          Density (g/cm³)  =   1.00197
+                               Volume (L)  =   1.00089
+                        Viscosity (mPa s)  =   1.78750
+                        Activity of water  =   0.999
+                 Ionic strength (mol/kgw)  =   2.400e-02
+                       Mass of water (kg)  =   1.000e+00
+                 Total alkalinity (eq/kg)  =  -9.937e-08
+                         Temperature (°C)  =   0.00
+                           Pressure (atm)  =  1.00
+                  Electrical balance (eq)  =   9.937e-08
+ Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
+                               Iterations  =   3
+                                  Total H  = 1.110124e+02
+                                  Total O  = 5.550622e+01
+
+----------------------------Distribution of species----------------------------
+
+                                               Log       Log       Log    mole V
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
+
+   H+              1.127e-07   9.994e-08    -6.948    -7.000    -0.052      0.00
+   OH-             1.337e-08   1.152e-08    -7.874    -7.939    -0.065     -6.05
+   H2O             5.551e+01   9.992e-01     1.744    -0.000     0.000     18.02
+Br            2.398e-02
+   Br-             2.398e-02   2.060e-02    -1.620    -1.686    -0.066     22.49
+Cl            1.988e-05
+   Cl-             1.988e-05   1.716e-05    -4.702    -4.766    -0.064     16.53
+   HCl             6.739e-13   6.899e-13   -12.171   -12.161     0.010     (0)  
+H(0)          0.000e+00
+   H2              0.000e+00   0.000e+00   -43.788   -43.785     0.002     28.65
+K             2.400e-02
+   K+              2.400e-02   2.070e-02    -1.620    -1.684    -0.064      7.84
+Na            1.204e-10
+   Na+             1.204e-10   1.046e-10    -9.919    -9.980    -0.061     -3.34
+O(0)          4.806e-14
+   O2              2.403e-14   2.416e-14   -13.619   -13.617     0.002     27.49
+
+------------------------------Saturation indices-------------------------------
+
+  Phase               SI** log IAP   log K(273 K,   1 atm)
+
+  H2(g)           -40.77    -43.79   -3.01  H2
+  H2O(g)           -2.21     -0.00    2.21  H2O
+  Halite          -16.29    -14.75    1.55  NaCl
+  O2(g)           -10.96    -13.62   -2.66  O2
+  Sylvite          -7.21     -6.45    0.76  KCl
+
+**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
+  For ideal gases, phi = 1.
+
+  1.3465e-07   1.0791e-09 
+Using mix 26.	
+Using exchange 26.	Exchange assemblage after simulation 2.
+
+Mixture 26.	
+
+	  2.213e-01 Solution 25	Solution after simulation 2.                           
+	  5.574e-01 Solution 26	Solution after simulation 2.                           
+	  2.213e-01 Solution 27	Solution after simulation 2.                           
+
+-----------------------------Exchange composition------------------------------
+
+X                4.800e-02 mol
+
+	                               Equiv-    Equivalent      Log 
+	Species             Moles      alents      Fraction     Gamma
+
+	KX                4.800e-02   4.800e-02   1.000e+00     0.000
+	NaX               7.125e-11   7.125e-11   1.484e-09    -0.061
+
+-----------------------------Solution composition------------------------------
+
+	Elements           Molality       Moles
+
+	Br                2.399e-02   2.399e-02
+	Cl                1.205e-05   1.205e-05
+	K                 2.400e-02   2.400e-02
+	Na                3.072e-11   3.072e-11
+
+----------------------------Description of solution----------------------------
+
+                                       pH  =   7.000      Charge balance
+                                       pe  =  13.376      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm,   0°C)  = 1804
+                          Density (g/cm³)  =   1.00197
+                               Volume (L)  =   1.00089
+                        Viscosity (mPa s)  =   1.78750
+                        Activity of water  =   0.999
+                 Ionic strength (mol/kgw)  =   2.400e-02
+                       Mass of water (kg)  =   1.000e+00
+                 Total alkalinity (eq/kg)  =  -9.940e-08
+                         Temperature (°C)  =   0.00
+                           Pressure (atm)  =  1.00
+                  Electrical balance (eq)  =   9.940e-08
+ Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
+                               Iterations  =   3
+                                  Total H  = 1.110124e+02
+                                  Total O  = 5.550622e+01
+
+----------------------------Distribution of species----------------------------
+
+                                               Log       Log       Log    mole V
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
+
+   H+              1.128e-07   9.996e-08    -6.948    -7.000    -0.052      0.00
+   OH-             1.337e-08   1.152e-08    -7.874    -7.939    -0.065     -6.05
+   H2O             5.551e+01   9.992e-01     1.744    -0.000     0.000     18.02
+Br            2.399e-02
+   Br-             2.399e-02   2.060e-02    -1.620    -1.686    -0.066     22.49
+Cl            1.205e-05
+   Cl-             1.205e-05   1.040e-05    -4.919    -4.983    -0.064     16.53
+   HCl             4.086e-13   4.183e-13   -12.389   -12.378     0.010     (0)  
+H(0)          0.000e+00
+   H2              0.000e+00   0.000e+00   -43.787   -43.785     0.002     28.65
+K             2.400e-02
+   K+              2.400e-02   2.070e-02    -1.620    -1.684    -0.064      7.84
+Na            3.072e-11
+   Na+             3.072e-11   2.669e-11   -10.513   -10.574    -0.061     -3.34
+O(0)          4.792e-14
+   O2              2.396e-14   2.409e-14   -13.620   -13.618     0.002     27.49
+
+------------------------------Saturation indices-------------------------------
+
+  Phase               SI** log IAP   log K(273 K,   1 atm)
+
+  H2(g)           -40.77    -43.78   -3.01  H2
+  H2O(g)           -2.21     -0.00    2.21  H2O
+  Halite          -17.10    -15.56    1.55  NaCl
+  O2(g)           -10.96    -13.62   -2.66  O2
+  Sylvite          -7.43     -6.67    0.76  KCl
+
+**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
+  For ideal gases, phi = 1.
+
+  3.6283e-08   1.0791e-09 
+Using mix 27.	
+Using exchange 27.	Exchange assemblage after simulation 2.
+
+Mixture 27.	
+
+	  2.213e-01 Solution 26	Solution after simulation 2.                           
+	  5.574e-01 Solution 27	Solution after simulation 2.                           
+	  2.213e-01 Solution 28	Solution after simulation 2.                           
+
+-----------------------------Exchange composition------------------------------
+
+X                4.800e-02 mol
+
+	                               Equiv-    Equivalent      Log 
+	Species             Moles      alents      Fraction     Gamma
+
+	KX                4.800e-02   4.800e-02   1.000e+00    -0.000
+	NaX               1.746e-11   1.746e-11   3.637e-10    -0.061
+
+-----------------------------Solution composition------------------------------
+
+	Elements           Molality       Moles
+
+	Br                2.399e-02   2.399e-02
+	Cl                7.227e-06   7.227e-06
+	K                 2.400e-02   2.400e-02
+	Na                7.527e-12   7.527e-12
+
+----------------------------Description of solution----------------------------
+
+                                       pH  =   7.000      Charge balance
+                                       pe  =  13.381      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm,   0°C)  = 1804
+                          Density (g/cm³)  =   1.00197
+                               Volume (L)  =   1.00089
+                        Viscosity (mPa s)  =   1.78750
+                        Activity of water  =   0.999
+                 Ionic strength (mol/kgw)  =   2.400e-02
+                       Mass of water (kg)  =   1.000e+00
+                 Total alkalinity (eq/kg)  =  -9.942e-08
+                         Temperature (°C)  =   0.00
+                           Pressure (atm)  =  1.00
+                  Electrical balance (eq)  =   9.942e-08
+ Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
+                               Iterations  =   3
+                                  Total H  = 1.110124e+02
+                                  Total O  = 5.550622e+01
+
+----------------------------Distribution of species----------------------------
+
+                                               Log       Log       Log    mole V
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
+
+   H+              1.128e-07   9.998e-08    -6.948    -7.000    -0.052      0.00
+   OH-             1.336e-08   1.152e-08    -7.874    -7.939    -0.065     -6.05
+   H2O             5.551e+01   9.992e-01     1.744    -0.000     0.000     18.02
+Br            2.399e-02
+   Br-             2.399e-02   2.061e-02    -1.620    -1.686    -0.066     22.49
+Cl            7.227e-06
+   Cl-             7.227e-06   6.238e-06    -5.141    -5.205    -0.064     16.53
+   HCl             2.451e-13   2.509e-13   -12.611   -12.600     0.010     (0)  
+H(0)          0.000e+00
+   H2              0.000e+00   0.000e+00   -43.796   -43.794     0.002     28.65
+K             2.400e-02
+   K+              2.400e-02   2.070e-02    -1.620    -1.684    -0.064      7.84
+Na            7.527e-12
+   Na+             7.527e-12   6.538e-12   -11.123   -11.185    -0.061     -3.34
+O(0)          4.999e-14
+   O2              2.500e-14   2.513e-14   -13.602   -13.600     0.002     27.49
+
+------------------------------Saturation indices-------------------------------
+
+  Phase               SI** log IAP   log K(273 K,   1 atm)
+
+  H2(g)           -40.78    -43.79   -3.01  H2
+  H2O(g)           -2.21     -0.00    2.21  H2O
+  Halite          -17.94    -16.39    1.55  NaCl
+  O2(g)           -10.94    -13.60   -2.66  O2
+  Sylvite          -7.65     -6.89    0.76  KCl
+
+**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
+  For ideal gases, phi = 1.
+
+  9.4125e-09   1.0791e-09 
+Using mix 28.	
+Using exchange 28.	Exchange assemblage after simulation 2.
+
+Mixture 28.	
+
+	  2.213e-01 Solution 27	Solution after simulation 2.                           
+	  5.574e-01 Solution 28	Solution after simulation 2.                           
+	  2.213e-01 Solution 29	Solution after simulation 2.                           
+
+-----------------------------Exchange composition------------------------------
+
+X                4.800e-02 mol
+
+	                               Equiv-    Equivalent      Log 
+	Species             Moles      alents      Fraction     Gamma
+
+	KX                4.800e-02   4.800e-02   1.000e+00    -0.000
+	NaX               4.111e-12   4.111e-12   8.565e-11    -0.061
+
+-----------------------------Solution composition------------------------------
+
+	Elements           Molality       Moles
+
+	Br                2.400e-02   2.400e-02
+	Cl                4.357e-06   4.357e-06
+	K                 2.400e-02   2.400e-02
+	Na                1.773e-12   1.773e-12
+
+----------------------------Description of solution----------------------------
+
+                                       pH  =   7.000      Charge balance
+                                       pe  =  13.370      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm,   0°C)  = 1804
+                          Density (g/cm³)  =   1.00197
+                               Volume (L)  =   1.00089
+                        Viscosity (mPa s)  =   1.78750
+                        Activity of water  =   0.999
+                 Ionic strength (mol/kgw)  =   2.400e-02
+                       Mass of water (kg)  =   1.000e+00
+                 Total alkalinity (eq/kg)  =  -9.943e-08
+                         Temperature (°C)  =   0.00
+                           Pressure (atm)  =  1.00
+                  Electrical balance (eq)  =   9.943e-08
+ Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
+                               Iterations  =   3
+                                  Total H  = 1.110124e+02
+                                  Total O  = 5.550622e+01
+
+----------------------------Distribution of species----------------------------
+
+                                               Log       Log       Log    mole V
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
+
+   H+              1.128e-07   9.999e-08    -6.948    -7.000    -0.052      0.00
+   OH-             1.336e-08   1.151e-08    -7.874    -7.939    -0.065     -6.05
+   H2O             5.551e+01   9.992e-01     1.744    -0.000     0.000     18.02
+Br            2.400e-02
+   Br-             2.400e-02   2.061e-02    -1.620    -1.686    -0.066     22.49
+Cl            4.357e-06
+   Cl-             4.357e-06   3.761e-06    -5.361    -5.425    -0.064     16.53
+   HCl             1.478e-13   1.513e-13   -12.830   -12.820     0.010     (0)  
+H(0)          0.000e+00
+   H2              0.000e+00   0.000e+00   -43.775   -43.773     0.002     28.65
+K             2.400e-02
+   K+              2.400e-02   2.070e-02    -1.620    -1.684    -0.064      7.84
+Na            1.773e-12
+   Na+             1.773e-12   1.540e-12   -11.751   -11.812    -0.061     -3.34
+O(0)          4.538e-14
+   O2              2.269e-14   2.282e-14   -13.644   -13.642     0.002     27.49
+
+------------------------------Saturation indices-------------------------------
+
+  Phase               SI** log IAP   log K(273 K,   1 atm)
+
+  H2(g)           -40.76    -43.77   -3.01  H2
+  H2O(g)           -2.21     -0.00    2.21  H2O
+  Halite          -18.79    -17.24    1.55  NaCl
+  O2(g)           -10.98    -13.64   -2.66  O2
+  Sylvite          -7.87     -7.11    0.76  KCl
+
+**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
+  For ideal gases, phi = 1.
+
+  2.3768e-09   1.0791e-09 
+Using mix 29.	
+Using exchange 29.	Exchange assemblage after simulation 2.
+
+Mixture 29.	
+
+	  2.213e-01 Solution 28	Solution after simulation 2.                           
+	  5.574e-01 Solution 29	Solution after simulation 2.                           
+	  2.213e-01 Solution 30	Solution after simulation 2.                           
+
+-----------------------------Exchange composition------------------------------
+
+X                4.800e-02 mol
+
+	                               Equiv-    Equivalent      Log 
+	Species             Moles      alents      Fraction     Gamma
+
+	KX                4.800e-02   4.800e-02   1.000e+00     0.000
+	NaX               9.388e-13   9.388e-13   1.956e-11    -0.061
+
+-----------------------------Solution composition------------------------------
+
+	Elements           Molality       Moles
+
+	Br                2.400e-02   2.400e-02
+	Cl                2.769e-06   2.769e-06
+	K                 2.400e-02   2.400e-02
+	Na                4.048e-13   4.048e-13
+
+----------------------------Description of solution----------------------------
+
+                                       pH  =   7.000      Charge balance
+                                       pe  =  13.313      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm,   0°C)  = 1804
+                          Density (g/cm³)  =   1.00197
+                               Volume (L)  =   1.00089
+                        Viscosity (mPa s)  =   1.78750
+                        Activity of water  =   0.999
+                 Ionic strength (mol/kgw)  =   2.400e-02
+                       Mass of water (kg)  =   1.000e+00
+                 Total alkalinity (eq/kg)  =  -9.944e-08
+                         Temperature (°C)  =   0.00
+                           Pressure (atm)  =  1.00
+                  Electrical balance (eq)  =   9.944e-08
+ Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
+                               Iterations  =   3
+                                  Total H  = 1.110124e+02
+                                  Total O  = 5.550622e+01
+
+----------------------------Distribution of species----------------------------
+
+                                               Log       Log       Log    mole V
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
+
+   H+              1.128e-07   9.999e-08    -6.948    -7.000    -0.052      0.00
+   OH-             1.336e-08   1.151e-08    -7.874    -7.939    -0.065     -6.05
+   H2O             5.551e+01   9.992e-01     1.744    -0.000     0.000     18.02
+Br            2.400e-02
+   Br-             2.400e-02   2.061e-02    -1.620    -1.686    -0.066     22.49
+Cl            2.769e-06
+   Cl-             2.769e-06   2.390e-06    -5.558    -5.622    -0.064     16.53
+   HCl             9.391e-14   9.615e-14   -13.027   -13.017     0.010     (0)  
+H(0)          0.000e+00
+   H2              0.000e+00   0.000e+00   -43.661   -43.658     0.002     28.65
+K             2.400e-02
+   K+              2.400e-02   2.070e-02    -1.620    -1.684    -0.064      7.84
+Na            4.048e-13
+   Na+             4.048e-13   3.517e-13   -12.393   -12.454    -0.061     -3.34
+O(0)          2.678e-14
+   O2              1.339e-14   1.346e-14   -13.873   -13.871     0.002     27.49
+
+------------------------------Saturation indices-------------------------------
+
+  Phase               SI** log IAP   log K(273 K,   1 atm)
+
+  H2(g)           -40.65    -43.66   -3.01  H2
+  H2O(g)           -2.21     -0.00    2.21  H2O
+  Halite          -19.62    -18.08    1.55  NaCl
+  O2(g)           -11.21    -13.87   -2.66  O2
+  Sylvite          -8.07     -7.31    0.76  KCl
+
+**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
+  For ideal gases, phi = 1.
+
+  6.9499e-10   1.0791e-09 
+Using mix 30.	
+Using exchange 30.	Exchange assemblage after simulation 2.
+
+Mixture 30.	
+
+	  2.213e-01 Solution 29	Solution after simulation 2.                           
+	  7.787e-01 Solution 30	Solution after simulation 2.                           
+	  0.000e+00 Solution 31	24 mM KBr, initial temp 0C                             
+
+-----------------------------Exchange composition------------------------------
+
+X                4.800e-02 mol
+
+	                               Equiv-    Equivalent      Log 
+	Species             Moles      alents      Fraction     Gamma
+
+	KX                4.800e-02   4.800e-02   1.000e+00    -0.000
+	NaX               2.451e-13   2.451e-13   5.105e-12    -0.061
+
+-----------------------------Solution composition------------------------------
+
+	Elements           Molality       Moles
+
+	Br                2.400e-02   2.400e-02
+	Cl                2.066e-06   2.066e-06
+	K                 2.400e-02   2.400e-02
+	Na                1.057e-13   1.057e-13
+
+----------------------------Description of solution----------------------------
+
+                                       pH  =   7.000      Charge balance
+                                       pe  =  13.323      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm,   0°C)  = 1804
+                          Density (g/cm³)  =   1.00197
+                               Volume (L)  =   1.00089
+                        Viscosity (mPa s)  =   1.78750
+                        Activity of water  =   0.999
+                 Ionic strength (mol/kgw)  =   2.400e-02
+                       Mass of water (kg)  =   1.000e+00
+                 Total alkalinity (eq/kg)  =  -9.944e-08
+                         Temperature (°C)  =   0.00
+                           Pressure (atm)  =  1.00
+                  Electrical balance (eq)  =   9.944e-08
+ Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
+                               Iterations  =   3
+                                  Total H  = 1.110124e+02
+                                  Total O  = 5.550622e+01
+
+----------------------------Distribution of species----------------------------
+
+                                               Log       Log       Log    mole V
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
+
+   H+              1.128e-07   9.999e-08    -6.948    -7.000    -0.052      0.00
+   OH-             1.336e-08   1.151e-08    -7.874    -7.939    -0.065     -6.05
+   H2O             5.551e+01   9.992e-01     1.744    -0.000     0.000     18.02
+Br            2.400e-02
+   Br-             2.400e-02   2.061e-02    -1.620    -1.686    -0.066     22.49
+Cl            2.066e-06
+   Cl-             2.066e-06   1.783e-06    -5.685    -5.749    -0.064     16.53
+   HCl             7.007e-14   7.174e-14   -13.154   -13.144     0.010     (0)  
+H(0)          0.000e+00
+   H2              0.000e+00   0.000e+00   -43.680   -43.678     0.002     28.65
+K             2.400e-02
+   K+              2.400e-02   2.070e-02    -1.620    -1.684    -0.064      7.84
+Na            1.057e-13
+   Na+             1.057e-13   9.179e-14   -12.976   -13.037    -0.061     -3.34
+O(0)          2.933e-14
+   O2              1.467e-14   1.475e-14   -13.834   -13.831     0.002     27.49
+
+------------------------------Saturation indices-------------------------------
+
+  Phase               SI** log IAP   log K(273 K,   1 atm)
+
+  H2(g)           -40.67    -43.68   -3.01  H2
+  H2O(g)           -2.21     -0.00    2.21  H2O
+  Halite          -20.33    -18.79    1.55  NaCl
+  O2(g)           -11.17    -13.83   -2.66  O2
+  Sylvite          -8.20     -7.43    0.76  KCl
+
+**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
+  For ideal gases, phi = 1.
+
+------------------
+End of simulation.
+------------------
+
+------------------------------------
+Reading input data for simulation 3.
+------------------------------------
+
+	Reinitialize the column...
+WARNING: Unknown input, no keyword has been specified.
+	copy cell 31 1-30
+	END
+------------------
+End of simulation.
+------------------
+
+------------------------------------
+Reading input data for simulation 4.
+------------------------------------
+
+	TRANSPORT
+	   multi_d true 0.3e-9 1 0.05 0 false # will give the traditional results when tc = 25 throughout
+	   thermal_diffusion  3.0 1.33e-9  # efine the diffusion coefficient for heat to be equal to Na
+	   implicit true 3 -12             # max_mixf = 3, min_dif_LM = -12
+	USER_GRAPH 1 Example 12b
+WARNING: No porosities were read; used the value 1.00e+00 from -multi_D.
+------------------------------------
+Column data retained from former run
+------------------------------------
+
+	   -headings MultiD&Visc&Implicit:Na Cl TC
+	   -start
+	  10 x = DIST
+	  20 PLOT_XY x, TOT("Na")*1000, symbol = Circle, line_width = 0, symbol_size = 5, color = Red
+	  30 PLOT_XY x, TOT("Cl")*1000, symbol = Circle, line_width = 0, symbol_size = 5, color = Green
+	  40 PLOT_XY x, TC,             symbol = Circle, line_width = 0, symbol_size = 8, y-axis 2, color = Blue
+	END
+------------------------------------
+Beginning of transport calculations.
+------------------------------------
+
+-------------------------------
+Equilibrating initial solutions
+-------------------------------
+
+Using solution 0.	Solution after simulation 2.
+
+-----------------------------Solution composition------------------------------
+
+	Elements           Molality       Moles
+
+	Cl                2.400e-02   2.400e-02
+	Na                2.400e-02   2.400e-02
+
+----------------------------Description of solution----------------------------
+
+                                       pH  =   7.000      Charge balance
+                                       pe  =   4.000      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm,  24°C)  = 2687
+                          Density (g/cm³)  =   0.99829
+                               Volume (L)  =   1.00312
+                        Viscosity (mPa s)  =   0.91317
+                        Activity of water  =   0.999
+                 Ionic strength (mol/kgw)  =   2.400e-02
+                       Mass of water (kg)  =   1.000e+00
+                 Total alkalinity (eq/kg)  =  -4.679e-09
+                         Temperature (°C)  =  24.00
+                  Electrical balance (eq)  =   4.679e-09
+ Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
+                               Iterations  =   0
+                                  Total H  = 1.110124e+02
+                                  Total O  = 5.550622e+01
+
+----------------------------Distribution of species----------------------------
+
+                                               Log       Log       Log    mole V
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
+
+   H+              1.133e-07   1.000e-07    -6.946    -7.000    -0.054      0.00
+   OH-             1.093e-07   9.367e-08    -6.961    -7.028    -0.067     -4.01
+   H2O             5.551e+01   9.992e-01     1.744    -0.000     0.000     18.06
+Cl            2.400e-02
+   Cl-             2.400e-02   2.061e-02    -1.620    -1.686    -0.066     18.16
+   HCl             6.977e-10   7.143e-10    -9.156    -9.146     0.010     (0)  
+H(0)          1.422e-25
+   H2              7.111e-26   7.151e-26   -25.148   -25.146     0.002     28.61
+Na            2.400e-02
+   Na+             2.400e-02   2.074e-02    -1.620    -1.683    -0.063     -1.36
+O(0)          0.000e+00
+   O2              0.000e+00   0.000e+00   -42.416   -42.413     0.002     30.32
+
+------------------------------Saturation indices-------------------------------
+
+  Phase               SI** log IAP   log K(297 K,   1 atm)
+
+  H2(g)           -22.05    -25.15   -3.10  H2
+  H2O(g)           -1.53     -0.00    1.53  H2O
+  Halite           -4.94     -3.37    1.57  NaCl
+  O2(g)           -39.53    -42.41   -2.89  O2
+
+**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
+  For ideal gases, phi = 1.
+
+Using solution 1.	24 mM KBr, initial temp 0C
+Using exchange 1.	
+
+-----------------------------Exchange composition------------------------------
+
+X                4.800e-02 mol
+
+	                               Equiv-    Equivalent      Log 
+	Species             Moles      alents      Fraction     Gamma
+
+	KX                4.800e-02   4.800e-02   1.000e+00    -0.000
+
+-----------------------------Solution composition------------------------------
+
+	Elements           Molality       Moles
+
+	Br                2.400e-02   2.400e-02
+	K                 2.400e-02   2.400e-02
+
+----------------------------Description of solution----------------------------
+
+                                       pH  =   7.000      Charge balance
+                                       pe  =  12.957      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm,   0°C)  = 1804
+                          Density (g/cm³)  =   1.00197
+                               Volume (L)  =   1.00089
+                        Viscosity (mPa s)  =   1.78750
+                        Activity of water  =   0.999
+                 Ionic strength (mol/kgw)  =   2.400e-02
+                       Mass of water (kg)  =   1.000e+00
+                 Total alkalinity (eq/kg)  =  -9.945e-08
+                         Temperature (°C)  =   0.00
+                  Electrical balance (eq)  =   9.945e-08
+ Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
+                               Iterations  =  13
+                                  Total H  = 1.110124e+02
+                                  Total O  = 5.550622e+01
+
+----------------------------Distribution of species----------------------------
+
+                                               Log       Log       Log    mole V
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
+
+   H+              1.128e-07   1.000e-07    -6.948    -7.000    -0.052      0.00
+   OH-             1.336e-08   1.151e-08    -7.874    -7.939    -0.065     -6.05
+   H2O             5.551e+01   9.992e-01     1.744    -0.000     0.000     18.02
+Br            2.400e-02
+   Br-             2.400e-02   2.061e-02    -1.620    -1.686    -0.066     22.49
+H(0)          0.000e+00
+   H2              0.000e+00   0.000e+00   -42.949   -42.947     0.002     28.65
+K             2.400e-02
+   K+              2.400e-02   2.070e-02    -1.620    -1.684    -0.064      7.84
+O(0)          1.011e-15
+   O2              5.053e-16   5.081e-16   -15.296   -15.294     0.002     27.49
+
+------------------------------Saturation indices-------------------------------
+
+  Phase               SI** log IAP   log K(273 K,   1 atm)
+
+  H2(g)           -39.94    -42.95   -3.01  H2
+  H2O(g)           -2.21     -0.00    2.21  H2O
+  O2(g)           -12.64    -15.29   -2.66  O2
+
+**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
+  For ideal gases, phi = 1.
+
+Using solution 2.	24 mM KBr, initial temp 0C
+Using exchange 2.	
+
+-----------------------------Exchange composition------------------------------
+
+X                4.800e-02 mol
+
+	                               Equiv-    Equivalent      Log 
+	Species             Moles      alents      Fraction     Gamma
+
+	KX                4.800e-02   4.800e-02   1.000e+00    -0.000
+
+-----------------------------Solution composition------------------------------
+
+	Elements           Molality       Moles
+
+	Br                2.400e-02   2.400e-02
+	K                 2.400e-02   2.400e-02
+
+----------------------------Description of solution----------------------------
+
+                                       pH  =   7.000      Charge balance
+                                       pe  =  12.957      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm,   0°C)  = 1804
+                          Density (g/cm³)  =   1.00197
+                               Volume (L)  =   1.00089
+                        Viscosity (mPa s)  =   1.78750
+                        Activity of water  =   0.999
+                 Ionic strength (mol/kgw)  =   2.400e-02
+                       Mass of water (kg)  =   1.000e+00
+                 Total alkalinity (eq/kg)  =  -9.945e-08
+                         Temperature (°C)  =   0.00
+                  Electrical balance (eq)  =   9.945e-08
+ Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
+                               Iterations  =  13 (26 overall)
+                                  Total H  = 1.110124e+02
+                                  Total O  = 5.550622e+01
+
+----------------------------Distribution of species----------------------------
+
+                                               Log       Log       Log    mole V
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
+
+   H+              1.128e-07   1.000e-07    -6.948    -7.000    -0.052      0.00
+   OH-             1.336e-08   1.151e-08    -7.874    -7.939    -0.065     -6.05
+   H2O             5.551e+01   9.992e-01     1.744    -0.000     0.000     18.02
+Br            2.400e-02
+   Br-             2.400e-02   2.061e-02    -1.620    -1.686    -0.066     22.49
+H(0)          0.000e+00
+   H2              0.000e+00   0.000e+00   -42.949   -42.947     0.002     28.65
+K             2.400e-02
+   K+              2.400e-02   2.070e-02    -1.620    -1.684    -0.064      7.84
+O(0)          1.011e-15
+   O2              5.053e-16   5.081e-16   -15.296   -15.294     0.002     27.49
+
+------------------------------Saturation indices-------------------------------
+
+  Phase               SI** log IAP   log K(273 K,   1 atm)
+
+  H2(g)           -39.94    -42.95   -3.01  H2
+  H2O(g)           -2.21     -0.00    2.21  H2O
+  O2(g)           -12.64    -15.29   -2.66  O2
+
+**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
+  For ideal gases, phi = 1.
+
+Using solution 3.	24 mM KBr, initial temp 0C
+Using exchange 3.	
+
+-----------------------------Exchange composition------------------------------
+
+X                4.800e-02 mol
+
+	                               Equiv-    Equivalent      Log 
+	Species             Moles      alents      Fraction     Gamma
+
+	KX                4.800e-02   4.800e-02   1.000e+00    -0.000
+
+-----------------------------Solution composition------------------------------
+
+	Elements           Molality       Moles
+
+	Br                2.400e-02   2.400e-02
+	K                 2.400e-02   2.400e-02
+
+----------------------------Description of solution----------------------------
+
+                                       pH  =   7.000      Charge balance
+                                       pe  =  12.957      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm,   0°C)  = 1804
+                          Density (g/cm³)  =   1.00197
+                               Volume (L)  =   1.00089
+                        Viscosity (mPa s)  =   1.78750
+                        Activity of water  =   0.999
+                 Ionic strength (mol/kgw)  =   2.400e-02
+                       Mass of water (kg)  =   1.000e+00
+                 Total alkalinity (eq/kg)  =  -9.945e-08
+                         Temperature (°C)  =   0.00
+                  Electrical balance (eq)  =   9.945e-08
+ Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
+                               Iterations  =  13 (39 overall)
+                                  Total H  = 1.110124e+02
+                                  Total O  = 5.550622e+01
+
+----------------------------Distribution of species----------------------------
+
+                                               Log       Log       Log    mole V
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
+
+   H+              1.128e-07   1.000e-07    -6.948    -7.000    -0.052      0.00
+   OH-             1.336e-08   1.151e-08    -7.874    -7.939    -0.065     -6.05
+   H2O             5.551e+01   9.992e-01     1.744    -0.000     0.000     18.02
+Br            2.400e-02
+   Br-             2.400e-02   2.061e-02    -1.620    -1.686    -0.066     22.49
+H(0)          0.000e+00
+   H2              0.000e+00   0.000e+00   -42.949   -42.947     0.002     28.65
+K             2.400e-02
+   K+              2.400e-02   2.070e-02    -1.620    -1.684    -0.064      7.84
+O(0)          1.011e-15
+   O2              5.053e-16   5.081e-16   -15.296   -15.294     0.002     27.49
+
+------------------------------Saturation indices-------------------------------
+
+  Phase               SI** log IAP   log K(273 K,   1 atm)
+
+  H2(g)           -39.94    -42.95   -3.01  H2
+  H2O(g)           -2.21     -0.00    2.21  H2O
+  O2(g)           -12.64    -15.29   -2.66  O2
+
+**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
+  For ideal gases, phi = 1.
+
+Using solution 4.	24 mM KBr, initial temp 0C
+Using exchange 4.	
+
+-----------------------------Exchange composition------------------------------
+
+X                4.800e-02 mol
+
+	                               Equiv-    Equivalent      Log 
+	Species             Moles      alents      Fraction     Gamma
+
+	KX                4.800e-02   4.800e-02   1.000e+00    -0.000
+
+-----------------------------Solution composition------------------------------
+
+	Elements           Molality       Moles
+
+	Br                2.400e-02   2.400e-02
+	K                 2.400e-02   2.400e-02
+
+----------------------------Description of solution----------------------------
+
+                                       pH  =   7.000      Charge balance
+                                       pe  =  12.957      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm,   0°C)  = 1804
+                          Density (g/cm³)  =   1.00197
+                               Volume (L)  =   1.00089
+                        Viscosity (mPa s)  =   1.78750
+                        Activity of water  =   0.999
+                 Ionic strength (mol/kgw)  =   2.400e-02
+                       Mass of water (kg)  =   1.000e+00
+                 Total alkalinity (eq/kg)  =  -9.945e-08
+                         Temperature (°C)  =   0.00
+                  Electrical balance (eq)  =   9.945e-08
+ Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
+                               Iterations  =  13 (52 overall)
+                                  Total H  = 1.110124e+02
+                                  Total O  = 5.550622e+01
+
+----------------------------Distribution of species----------------------------
+
+                                               Log       Log       Log    mole V
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
+
+   H+              1.128e-07   1.000e-07    -6.948    -7.000    -0.052      0.00
+   OH-             1.336e-08   1.151e-08    -7.874    -7.939    -0.065     -6.05
+   H2O             5.551e+01   9.992e-01     1.744    -0.000     0.000     18.02
+Br            2.400e-02
+   Br-             2.400e-02   2.061e-02    -1.620    -1.686    -0.066     22.49
+H(0)          0.000e+00
+   H2              0.000e+00   0.000e+00   -42.949   -42.947     0.002     28.65
+K             2.400e-02
+   K+              2.400e-02   2.070e-02    -1.620    -1.684    -0.064      7.84
+O(0)          1.011e-15
+   O2              5.053e-16   5.081e-16   -15.296   -15.294     0.002     27.49
+
+------------------------------Saturation indices-------------------------------
+
+  Phase               SI** log IAP   log K(273 K,   1 atm)
+
+  H2(g)           -39.94    -42.95   -3.01  H2
+  H2O(g)           -2.21     -0.00    2.21  H2O
+  O2(g)           -12.64    -15.29   -2.66  O2
+
+**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
+  For ideal gases, phi = 1.
+
+Using solution 5.	24 mM KBr, initial temp 0C
+Using exchange 5.	
+
+-----------------------------Exchange composition------------------------------
+
+X                4.800e-02 mol
+
+	                               Equiv-    Equivalent      Log 
+	Species             Moles      alents      Fraction     Gamma
+
+	KX                4.800e-02   4.800e-02   1.000e+00    -0.000
+
+-----------------------------Solution composition------------------------------
+
+	Elements           Molality       Moles
+
+	Br                2.400e-02   2.400e-02
+	K                 2.400e-02   2.400e-02
+
+----------------------------Description of solution----------------------------
+
+                                       pH  =   7.000      Charge balance
+                                       pe  =  12.957      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm,   0°C)  = 1804
+                          Density (g/cm³)  =   1.00197
+                               Volume (L)  =   1.00089
+                        Viscosity (mPa s)  =   1.78750
+                        Activity of water  =   0.999
+                 Ionic strength (mol/kgw)  =   2.400e-02
+                       Mass of water (kg)  =   1.000e+00
+                 Total alkalinity (eq/kg)  =  -9.945e-08
+                         Temperature (°C)  =   0.00
+                  Electrical balance (eq)  =   9.945e-08
+ Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
+                               Iterations  =  13 (65 overall)
+                                  Total H  = 1.110124e+02
+                                  Total O  = 5.550622e+01
+
+----------------------------Distribution of species----------------------------
+
+                                               Log       Log       Log    mole V
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
+
+   H+              1.128e-07   1.000e-07    -6.948    -7.000    -0.052      0.00
+   OH-             1.336e-08   1.151e-08    -7.874    -7.939    -0.065     -6.05
+   H2O             5.551e+01   9.992e-01     1.744    -0.000     0.000     18.02
+Br            2.400e-02
+   Br-             2.400e-02   2.061e-02    -1.620    -1.686    -0.066     22.49
+H(0)          0.000e+00
+   H2              0.000e+00   0.000e+00   -42.949   -42.947     0.002     28.65
+K             2.400e-02
+   K+              2.400e-02   2.070e-02    -1.620    -1.684    -0.064      7.84
+O(0)          1.011e-15
+   O2              5.053e-16   5.081e-16   -15.296   -15.294     0.002     27.49
+
+------------------------------Saturation indices-------------------------------
+
+  Phase               SI** log IAP   log K(273 K,   1 atm)
+
+  H2(g)           -39.94    -42.95   -3.01  H2
+  H2O(g)           -2.21     -0.00    2.21  H2O
+  O2(g)           -12.64    -15.29   -2.66  O2
+
+**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
+  For ideal gases, phi = 1.
+
+Using solution 6.	24 mM KBr, initial temp 0C
+Using exchange 6.	
+
+-----------------------------Exchange composition------------------------------
+
+X                4.800e-02 mol
+
+	                               Equiv-    Equivalent      Log 
+	Species             Moles      alents      Fraction     Gamma
+
+	KX                4.800e-02   4.800e-02   1.000e+00    -0.000
+
+-----------------------------Solution composition------------------------------
+
+	Elements           Molality       Moles
+
+	Br                2.400e-02   2.400e-02
+	K                 2.400e-02   2.400e-02
+
+----------------------------Description of solution----------------------------
+
+                                       pH  =   7.000      Charge balance
+                                       pe  =  12.957      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm,   0°C)  = 1804
+                          Density (g/cm³)  =   1.00197
+                               Volume (L)  =   1.00089
+                        Viscosity (mPa s)  =   1.78750
+                        Activity of water  =   0.999
+                 Ionic strength (mol/kgw)  =   2.400e-02
+                       Mass of water (kg)  =   1.000e+00
+                 Total alkalinity (eq/kg)  =  -9.945e-08
+                         Temperature (°C)  =   0.00
+                  Electrical balance (eq)  =   9.945e-08
+ Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
+                               Iterations  =  13 (78 overall)
+                                  Total H  = 1.110124e+02
+                                  Total O  = 5.550622e+01
+
+----------------------------Distribution of species----------------------------
+
+                                               Log       Log       Log    mole V
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
+
+   H+              1.128e-07   1.000e-07    -6.948    -7.000    -0.052      0.00
+   OH-             1.336e-08   1.151e-08    -7.874    -7.939    -0.065     -6.05
+   H2O             5.551e+01   9.992e-01     1.744    -0.000     0.000     18.02
+Br            2.400e-02
+   Br-             2.400e-02   2.061e-02    -1.620    -1.686    -0.066     22.49
+H(0)          0.000e+00
+   H2              0.000e+00   0.000e+00   -42.949   -42.947     0.002     28.65
+K             2.400e-02
+   K+              2.400e-02   2.070e-02    -1.620    -1.684    -0.064      7.84
+O(0)          1.011e-15
+   O2              5.053e-16   5.081e-16   -15.296   -15.294     0.002     27.49
+
+------------------------------Saturation indices-------------------------------
+
+  Phase               SI** log IAP   log K(273 K,   1 atm)
+
+  H2(g)           -39.94    -42.95   -3.01  H2
+  H2O(g)           -2.21     -0.00    2.21  H2O
+  O2(g)           -12.64    -15.29   -2.66  O2
+
+**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
+  For ideal gases, phi = 1.
+
+Using solution 7.	24 mM KBr, initial temp 0C
+Using exchange 7.	
+
+-----------------------------Exchange composition------------------------------
+
+X                4.800e-02 mol
+
+	                               Equiv-    Equivalent      Log 
+	Species             Moles      alents      Fraction     Gamma
+
+	KX                4.800e-02   4.800e-02   1.000e+00    -0.000
+
+-----------------------------Solution composition------------------------------
+
+	Elements           Molality       Moles
+
+	Br                2.400e-02   2.400e-02
+	K                 2.400e-02   2.400e-02
+
+----------------------------Description of solution----------------------------
+
+                                       pH  =   7.000      Charge balance
+                                       pe  =  12.957      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm,   0°C)  = 1804
+                          Density (g/cm³)  =   1.00197
+                               Volume (L)  =   1.00089
+                        Viscosity (mPa s)  =   1.78750
+                        Activity of water  =   0.999
+                 Ionic strength (mol/kgw)  =   2.400e-02
+                       Mass of water (kg)  =   1.000e+00
+                 Total alkalinity (eq/kg)  =  -9.945e-08
+                         Temperature (°C)  =   0.00
+                  Electrical balance (eq)  =   9.945e-08
+ Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
+                               Iterations  =  13 (91 overall)
+                                  Total H  = 1.110124e+02
+                                  Total O  = 5.550622e+01
+
+----------------------------Distribution of species----------------------------
+
+                                               Log       Log       Log    mole V
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
+
+   H+              1.128e-07   1.000e-07    -6.948    -7.000    -0.052      0.00
+   OH-             1.336e-08   1.151e-08    -7.874    -7.939    -0.065     -6.05
+   H2O             5.551e+01   9.992e-01     1.744    -0.000     0.000     18.02
+Br            2.400e-02
+   Br-             2.400e-02   2.061e-02    -1.620    -1.686    -0.066     22.49
+H(0)          0.000e+00
+   H2              0.000e+00   0.000e+00   -42.949   -42.947     0.002     28.65
+K             2.400e-02
+   K+              2.400e-02   2.070e-02    -1.620    -1.684    -0.064      7.84
+O(0)          1.011e-15
+   O2              5.053e-16   5.081e-16   -15.296   -15.294     0.002     27.49
+
+------------------------------Saturation indices-------------------------------
+
+  Phase               SI** log IAP   log K(273 K,   1 atm)
+
+  H2(g)           -39.94    -42.95   -3.01  H2
+  H2O(g)           -2.21     -0.00    2.21  H2O
+  O2(g)           -12.64    -15.29   -2.66  O2
+
+**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
+  For ideal gases, phi = 1.
+
+Using solution 8.	24 mM KBr, initial temp 0C
+Using exchange 8.	
+
+-----------------------------Exchange composition------------------------------
+
+X                4.800e-02 mol
+
+	                               Equiv-    Equivalent      Log 
+	Species             Moles      alents      Fraction     Gamma
+
+	KX                4.800e-02   4.800e-02   1.000e+00    -0.000
+
+-----------------------------Solution composition------------------------------
+
+	Elements           Molality       Moles
+
+	Br                2.400e-02   2.400e-02
+	K                 2.400e-02   2.400e-02
+
+----------------------------Description of solution----------------------------
+
+                                       pH  =   7.000      Charge balance
+                                       pe  =  12.957      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm,   0°C)  = 1804
+                          Density (g/cm³)  =   1.00197
+                               Volume (L)  =   1.00089
+                        Viscosity (mPa s)  =   1.78750
+                        Activity of water  =   0.999
+                 Ionic strength (mol/kgw)  =   2.400e-02
+                       Mass of water (kg)  =   1.000e+00
+                 Total alkalinity (eq/kg)  =  -9.945e-08
+                         Temperature (°C)  =   0.00
+                  Electrical balance (eq)  =   9.945e-08
+ Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
+                               Iterations  =  13 (104 overall)
+                                  Total H  = 1.110124e+02
+                                  Total O  = 5.550622e+01
+
+----------------------------Distribution of species----------------------------
+
+                                               Log       Log       Log    mole V
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
+
+   H+              1.128e-07   1.000e-07    -6.948    -7.000    -0.052      0.00
+   OH-             1.336e-08   1.151e-08    -7.874    -7.939    -0.065     -6.05
+   H2O             5.551e+01   9.992e-01     1.744    -0.000     0.000     18.02
+Br            2.400e-02
+   Br-             2.400e-02   2.061e-02    -1.620    -1.686    -0.066     22.49
+H(0)          0.000e+00
+   H2              0.000e+00   0.000e+00   -42.949   -42.947     0.002     28.65
+K             2.400e-02
+   K+              2.400e-02   2.070e-02    -1.620    -1.684    -0.064      7.84
+O(0)          1.011e-15
+   O2              5.053e-16   5.081e-16   -15.296   -15.294     0.002     27.49
+
+------------------------------Saturation indices-------------------------------
+
+  Phase               SI** log IAP   log K(273 K,   1 atm)
+
+  H2(g)           -39.94    -42.95   -3.01  H2
+  H2O(g)           -2.21     -0.00    2.21  H2O
+  O2(g)           -12.64    -15.29   -2.66  O2
+
+**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
+  For ideal gases, phi = 1.
+
+Using solution 9.	24 mM KBr, initial temp 0C
+Using exchange 9.	
+
+-----------------------------Exchange composition------------------------------
+
+X                4.800e-02 mol
+
+	                               Equiv-    Equivalent      Log 
+	Species             Moles      alents      Fraction     Gamma
+
+	KX                4.800e-02   4.800e-02   1.000e+00    -0.000
+
+-----------------------------Solution composition------------------------------
+
+	Elements           Molality       Moles
+
+	Br                2.400e-02   2.400e-02
+	K                 2.400e-02   2.400e-02
+
+----------------------------Description of solution----------------------------
+
+                                       pH  =   7.000      Charge balance
+                                       pe  =  12.957      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm,   0°C)  = 1804
+                          Density (g/cm³)  =   1.00197
+                               Volume (L)  =   1.00089
+                        Viscosity (mPa s)  =   1.78750
+                        Activity of water  =   0.999
+                 Ionic strength (mol/kgw)  =   2.400e-02
+                       Mass of water (kg)  =   1.000e+00
+                 Total alkalinity (eq/kg)  =  -9.945e-08
+                         Temperature (°C)  =   0.00
+                  Electrical balance (eq)  =   9.945e-08
+ Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
+                               Iterations  =  13 (117 overall)
+                                  Total H  = 1.110124e+02
+                                  Total O  = 5.550622e+01
+
+----------------------------Distribution of species----------------------------
+
+                                               Log       Log       Log    mole V
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
+
+   H+              1.128e-07   1.000e-07    -6.948    -7.000    -0.052      0.00
+   OH-             1.336e-08   1.151e-08    -7.874    -7.939    -0.065     -6.05
+   H2O             5.551e+01   9.992e-01     1.744    -0.000     0.000     18.02
+Br            2.400e-02
+   Br-             2.400e-02   2.061e-02    -1.620    -1.686    -0.066     22.49
+H(0)          0.000e+00
+   H2              0.000e+00   0.000e+00   -42.949   -42.947     0.002     28.65
+K             2.400e-02
+   K+              2.400e-02   2.070e-02    -1.620    -1.684    -0.064      7.84
+O(0)          1.011e-15
+   O2              5.053e-16   5.081e-16   -15.296   -15.294     0.002     27.49
+
+------------------------------Saturation indices-------------------------------
+
+  Phase               SI** log IAP   log K(273 K,   1 atm)
+
+  H2(g)           -39.94    -42.95   -3.01  H2
+  H2O(g)           -2.21     -0.00    2.21  H2O
+  O2(g)           -12.64    -15.29   -2.66  O2
+
+**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
+  For ideal gases, phi = 1.
+
+Using solution 10.	24 mM KBr, initial temp 0C
+Using exchange 10.	
+
+-----------------------------Exchange composition------------------------------
+
+X                4.800e-02 mol
+
+	                               Equiv-    Equivalent      Log 
+	Species             Moles      alents      Fraction     Gamma
+
+	KX                4.800e-02   4.800e-02   1.000e+00    -0.000
+
+-----------------------------Solution composition------------------------------
+
+	Elements           Molality       Moles
+
+	Br                2.400e-02   2.400e-02
+	K                 2.400e-02   2.400e-02
+
+----------------------------Description of solution----------------------------
+
+                                       pH  =   7.000      Charge balance
+                                       pe  =  12.957      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm,   0°C)  = 1804
+                          Density (g/cm³)  =   1.00197
+                               Volume (L)  =   1.00089
+                        Viscosity (mPa s)  =   1.78750
+                        Activity of water  =   0.999
+                 Ionic strength (mol/kgw)  =   2.400e-02
+                       Mass of water (kg)  =   1.000e+00
+                 Total alkalinity (eq/kg)  =  -9.945e-08
+                         Temperature (°C)  =   0.00
+                  Electrical balance (eq)  =   9.945e-08
+ Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
+                               Iterations  =  13 (130 overall)
+                                  Total H  = 1.110124e+02
+                                  Total O  = 5.550622e+01
+
+----------------------------Distribution of species----------------------------
+
+                                               Log       Log       Log    mole V
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
+
+   H+              1.128e-07   1.000e-07    -6.948    -7.000    -0.052      0.00
+   OH-             1.336e-08   1.151e-08    -7.874    -7.939    -0.065     -6.05
+   H2O             5.551e+01   9.992e-01     1.744    -0.000     0.000     18.02
+Br            2.400e-02
+   Br-             2.400e-02   2.061e-02    -1.620    -1.686    -0.066     22.49
+H(0)          0.000e+00
+   H2              0.000e+00   0.000e+00   -42.949   -42.947     0.002     28.65
+K             2.400e-02
+   K+              2.400e-02   2.070e-02    -1.620    -1.684    -0.064      7.84
+O(0)          1.011e-15
+   O2              5.053e-16   5.081e-16   -15.296   -15.294     0.002     27.49
+
+------------------------------Saturation indices-------------------------------
+
+  Phase               SI** log IAP   log K(273 K,   1 atm)
+
+  H2(g)           -39.94    -42.95   -3.01  H2
+  H2O(g)           -2.21     -0.00    2.21  H2O
+  O2(g)           -12.64    -15.29   -2.66  O2
+
+**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
+  For ideal gases, phi = 1.
+
+Using solution 11.	24 mM KBr, initial temp 0C
+Using exchange 11.	
+
+-----------------------------Exchange composition------------------------------
+
+X                4.800e-02 mol
+
+	                               Equiv-    Equivalent      Log 
+	Species             Moles      alents      Fraction     Gamma
+
+	KX                4.800e-02   4.800e-02   1.000e+00    -0.000
+
+-----------------------------Solution composition------------------------------
+
+	Elements           Molality       Moles
+
+	Br                2.400e-02   2.400e-02
+	K                 2.400e-02   2.400e-02
+
+----------------------------Description of solution----------------------------
+
+                                       pH  =   7.000      Charge balance
+                                       pe  =  12.957      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm,   0°C)  = 1804
+                          Density (g/cm³)  =   1.00197
+                               Volume (L)  =   1.00089
+                        Viscosity (mPa s)  =   1.78750
+                        Activity of water  =   0.999
+                 Ionic strength (mol/kgw)  =   2.400e-02
+                       Mass of water (kg)  =   1.000e+00
+                 Total alkalinity (eq/kg)  =  -9.945e-08
+                         Temperature (°C)  =   0.00
+                  Electrical balance (eq)  =   9.945e-08
+ Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
+                               Iterations  =  13 (143 overall)
+                                  Total H  = 1.110124e+02
+                                  Total O  = 5.550622e+01
+
+----------------------------Distribution of species----------------------------
+
+                                               Log       Log       Log    mole V
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
+
+   H+              1.128e-07   1.000e-07    -6.948    -7.000    -0.052      0.00
+   OH-             1.336e-08   1.151e-08    -7.874    -7.939    -0.065     -6.05
+   H2O             5.551e+01   9.992e-01     1.744    -0.000     0.000     18.02
+Br            2.400e-02
+   Br-             2.400e-02   2.061e-02    -1.620    -1.686    -0.066     22.49
+H(0)          0.000e+00
+   H2              0.000e+00   0.000e+00   -42.949   -42.947     0.002     28.65
+K             2.400e-02
+   K+              2.400e-02   2.070e-02    -1.620    -1.684    -0.064      7.84
+O(0)          1.011e-15
+   O2              5.053e-16   5.081e-16   -15.296   -15.294     0.002     27.49
+
+------------------------------Saturation indices-------------------------------
+
+  Phase               SI** log IAP   log K(273 K,   1 atm)
+
+  H2(g)           -39.94    -42.95   -3.01  H2
+  H2O(g)           -2.21     -0.00    2.21  H2O
+  O2(g)           -12.64    -15.29   -2.66  O2
+
+**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
+  For ideal gases, phi = 1.
+
+Using solution 12.	24 mM KBr, initial temp 0C
+Using exchange 12.	
+
+-----------------------------Exchange composition------------------------------
+
+X                4.800e-02 mol
+
+	                               Equiv-    Equivalent      Log 
+	Species             Moles      alents      Fraction     Gamma
+
+	KX                4.800e-02   4.800e-02   1.000e+00    -0.000
+
+-----------------------------Solution composition------------------------------
+
+	Elements           Molality       Moles
+
+	Br                2.400e-02   2.400e-02
+	K                 2.400e-02   2.400e-02
+
+----------------------------Description of solution----------------------------
+
+                                       pH  =   7.000      Charge balance
+                                       pe  =  12.957      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm,   0°C)  = 1804
+                          Density (g/cm³)  =   1.00197
+                               Volume (L)  =   1.00089
+                        Viscosity (mPa s)  =   1.78750
+                        Activity of water  =   0.999
+                 Ionic strength (mol/kgw)  =   2.400e-02
+                       Mass of water (kg)  =   1.000e+00
+                 Total alkalinity (eq/kg)  =  -9.945e-08
+                         Temperature (°C)  =   0.00
+                  Electrical balance (eq)  =   9.945e-08
+ Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
+                               Iterations  =  13 (156 overall)
+                                  Total H  = 1.110124e+02
+                                  Total O  = 5.550622e+01
+
+----------------------------Distribution of species----------------------------
+
+                                               Log       Log       Log    mole V
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
+
+   H+              1.128e-07   1.000e-07    -6.948    -7.000    -0.052      0.00
+   OH-             1.336e-08   1.151e-08    -7.874    -7.939    -0.065     -6.05
+   H2O             5.551e+01   9.992e-01     1.744    -0.000     0.000     18.02
+Br            2.400e-02
+   Br-             2.400e-02   2.061e-02    -1.620    -1.686    -0.066     22.49
+H(0)          0.000e+00
+   H2              0.000e+00   0.000e+00   -42.949   -42.947     0.002     28.65
+K             2.400e-02
+   K+              2.400e-02   2.070e-02    -1.620    -1.684    -0.064      7.84
+O(0)          1.011e-15
+   O2              5.053e-16   5.081e-16   -15.296   -15.294     0.002     27.49
+
+------------------------------Saturation indices-------------------------------
+
+  Phase               SI** log IAP   log K(273 K,   1 atm)
+
+  H2(g)           -39.94    -42.95   -3.01  H2
+  H2O(g)           -2.21     -0.00    2.21  H2O
+  O2(g)           -12.64    -15.29   -2.66  O2
+
+**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
+  For ideal gases, phi = 1.
+
+Using solution 13.	24 mM KBr, initial temp 0C
+Using exchange 13.	
+
+-----------------------------Exchange composition------------------------------
+
+X                4.800e-02 mol
+
+	                               Equiv-    Equivalent      Log 
+	Species             Moles      alents      Fraction     Gamma
+
+	KX                4.800e-02   4.800e-02   1.000e+00    -0.000
+
+-----------------------------Solution composition------------------------------
+
+	Elements           Molality       Moles
+
+	Br                2.400e-02   2.400e-02
+	K                 2.400e-02   2.400e-02
+
+----------------------------Description of solution----------------------------
+
+                                       pH  =   7.000      Charge balance
+                                       pe  =  12.957      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm,   0°C)  = 1804
+                          Density (g/cm³)  =   1.00197
+                               Volume (L)  =   1.00089
+                        Viscosity (mPa s)  =   1.78750
+                        Activity of water  =   0.999
+                 Ionic strength (mol/kgw)  =   2.400e-02
+                       Mass of water (kg)  =   1.000e+00
+                 Total alkalinity (eq/kg)  =  -9.945e-08
+                         Temperature (°C)  =   0.00
+                  Electrical balance (eq)  =   9.945e-08
+ Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
+                               Iterations  =  13 (169 overall)
+                                  Total H  = 1.110124e+02
+                                  Total O  = 5.550622e+01
+
+----------------------------Distribution of species----------------------------
+
+                                               Log       Log       Log    mole V
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
+
+   H+              1.128e-07   1.000e-07    -6.948    -7.000    -0.052      0.00
+   OH-             1.336e-08   1.151e-08    -7.874    -7.939    -0.065     -6.05
+   H2O             5.551e+01   9.992e-01     1.744    -0.000     0.000     18.02
+Br            2.400e-02
+   Br-             2.400e-02   2.061e-02    -1.620    -1.686    -0.066     22.49
+H(0)          0.000e+00
+   H2              0.000e+00   0.000e+00   -42.949   -42.947     0.002     28.65
+K             2.400e-02
+   K+              2.400e-02   2.070e-02    -1.620    -1.684    -0.064      7.84
+O(0)          1.011e-15
+   O2              5.053e-16   5.081e-16   -15.296   -15.294     0.002     27.49
+
+------------------------------Saturation indices-------------------------------
+
+  Phase               SI** log IAP   log K(273 K,   1 atm)
+
+  H2(g)           -39.94    -42.95   -3.01  H2
+  H2O(g)           -2.21     -0.00    2.21  H2O
+  O2(g)           -12.64    -15.29   -2.66  O2
+
+**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
+  For ideal gases, phi = 1.
+
+Using solution 14.	24 mM KBr, initial temp 0C
+Using exchange 14.	
+
+-----------------------------Exchange composition------------------------------
+
+X                4.800e-02 mol
+
+	                               Equiv-    Equivalent      Log 
+	Species             Moles      alents      Fraction     Gamma
+
+	KX                4.800e-02   4.800e-02   1.000e+00    -0.000
+
+-----------------------------Solution composition------------------------------
+
+	Elements           Molality       Moles
+
+	Br                2.400e-02   2.400e-02
+	K                 2.400e-02   2.400e-02
+
+----------------------------Description of solution----------------------------
+
+                                       pH  =   7.000      Charge balance
+                                       pe  =  12.957      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm,   0°C)  = 1804
+                          Density (g/cm³)  =   1.00197
+                               Volume (L)  =   1.00089
+                        Viscosity (mPa s)  =   1.78750
+                        Activity of water  =   0.999
+                 Ionic strength (mol/kgw)  =   2.400e-02
+                       Mass of water (kg)  =   1.000e+00
+                 Total alkalinity (eq/kg)  =  -9.945e-08
+                         Temperature (°C)  =   0.00
+                  Electrical balance (eq)  =   9.945e-08
+ Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
+                               Iterations  =  13 (182 overall)
+                                  Total H  = 1.110124e+02
+                                  Total O  = 5.550622e+01
+
+----------------------------Distribution of species----------------------------
+
+                                               Log       Log       Log    mole V
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
+
+   H+              1.128e-07   1.000e-07    -6.948    -7.000    -0.052      0.00
+   OH-             1.336e-08   1.151e-08    -7.874    -7.939    -0.065     -6.05
+   H2O             5.551e+01   9.992e-01     1.744    -0.000     0.000     18.02
+Br            2.400e-02
+   Br-             2.400e-02   2.061e-02    -1.620    -1.686    -0.066     22.49
+H(0)          0.000e+00
+   H2              0.000e+00   0.000e+00   -42.949   -42.947     0.002     28.65
+K             2.400e-02
+   K+              2.400e-02   2.070e-02    -1.620    -1.684    -0.064      7.84
+O(0)          1.011e-15
+   O2              5.053e-16   5.081e-16   -15.296   -15.294     0.002     27.49
+
+------------------------------Saturation indices-------------------------------
+
+  Phase               SI** log IAP   log K(273 K,   1 atm)
+
+  H2(g)           -39.94    -42.95   -3.01  H2
+  H2O(g)           -2.21     -0.00    2.21  H2O
+  O2(g)           -12.64    -15.29   -2.66  O2
+
+**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
+  For ideal gases, phi = 1.
+
+Using solution 15.	24 mM KBr, initial temp 0C
+Using exchange 15.	
+
+-----------------------------Exchange composition------------------------------
+
+X                4.800e-02 mol
+
+	                               Equiv-    Equivalent      Log 
+	Species             Moles      alents      Fraction     Gamma
+
+	KX                4.800e-02   4.800e-02   1.000e+00    -0.000
+
+-----------------------------Solution composition------------------------------
+
+	Elements           Molality       Moles
+
+	Br                2.400e-02   2.400e-02
+	K                 2.400e-02   2.400e-02
+
+----------------------------Description of solution----------------------------
+
+                                       pH  =   7.000      Charge balance
+                                       pe  =  12.957      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm,   0°C)  = 1804
+                          Density (g/cm³)  =   1.00197
+                               Volume (L)  =   1.00089
+                        Viscosity (mPa s)  =   1.78750
+                        Activity of water  =   0.999
+                 Ionic strength (mol/kgw)  =   2.400e-02
+                       Mass of water (kg)  =   1.000e+00
+                 Total alkalinity (eq/kg)  =  -9.945e-08
+                         Temperature (°C)  =   0.00
+                  Electrical balance (eq)  =   9.945e-08
+ Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
+                               Iterations  =  13 (195 overall)
+                                  Total H  = 1.110124e+02
+                                  Total O  = 5.550622e+01
+
+----------------------------Distribution of species----------------------------
+
+                                               Log       Log       Log    mole V
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
+
+   H+              1.128e-07   1.000e-07    -6.948    -7.000    -0.052      0.00
+   OH-             1.336e-08   1.151e-08    -7.874    -7.939    -0.065     -6.05
+   H2O             5.551e+01   9.992e-01     1.744    -0.000     0.000     18.02
+Br            2.400e-02
+   Br-             2.400e-02   2.061e-02    -1.620    -1.686    -0.066     22.49
+H(0)          0.000e+00
+   H2              0.000e+00   0.000e+00   -42.949   -42.947     0.002     28.65
+K             2.400e-02
+   K+              2.400e-02   2.070e-02    -1.620    -1.684    -0.064      7.84
+O(0)          1.011e-15
+   O2              5.053e-16   5.081e-16   -15.296   -15.294     0.002     27.49
+
+------------------------------Saturation indices-------------------------------
+
+  Phase               SI** log IAP   log K(273 K,   1 atm)
+
+  H2(g)           -39.94    -42.95   -3.01  H2
+  H2O(g)           -2.21     -0.00    2.21  H2O
+  O2(g)           -12.64    -15.29   -2.66  O2
+
+**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
+  For ideal gases, phi = 1.
+
+Using solution 16.	24 mM KBr, initial temp 0C
+Using exchange 16.	
+
+-----------------------------Exchange composition------------------------------
+
+X                4.800e-02 mol
+
+	                               Equiv-    Equivalent      Log 
+	Species             Moles      alents      Fraction     Gamma
+
+	KX                4.800e-02   4.800e-02   1.000e+00    -0.000
+
+-----------------------------Solution composition------------------------------
+
+	Elements           Molality       Moles
+
+	Br                2.400e-02   2.400e-02
+	K                 2.400e-02   2.400e-02
+
+----------------------------Description of solution----------------------------
+
+                                       pH  =   7.000      Charge balance
+                                       pe  =  12.957      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm,   0°C)  = 1804
+                          Density (g/cm³)  =   1.00197
+                               Volume (L)  =   1.00089
+                        Viscosity (mPa s)  =   1.78750
+                        Activity of water  =   0.999
+                 Ionic strength (mol/kgw)  =   2.400e-02
+                       Mass of water (kg)  =   1.000e+00
+                 Total alkalinity (eq/kg)  =  -9.945e-08
+                         Temperature (°C)  =   0.00
+                  Electrical balance (eq)  =   9.945e-08
+ Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
+                               Iterations  =  13 (208 overall)
+                                  Total H  = 1.110124e+02
+                                  Total O  = 5.550622e+01
+
+----------------------------Distribution of species----------------------------
+
+                                               Log       Log       Log    mole V
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
+
+   H+              1.128e-07   1.000e-07    -6.948    -7.000    -0.052      0.00
+   OH-             1.336e-08   1.151e-08    -7.874    -7.939    -0.065     -6.05
+   H2O             5.551e+01   9.992e-01     1.744    -0.000     0.000     18.02
+Br            2.400e-02
+   Br-             2.400e-02   2.061e-02    -1.620    -1.686    -0.066     22.49
+H(0)          0.000e+00
+   H2              0.000e+00   0.000e+00   -42.949   -42.947     0.002     28.65
+K             2.400e-02
+   K+              2.400e-02   2.070e-02    -1.620    -1.684    -0.064      7.84
+O(0)          1.011e-15
+   O2              5.053e-16   5.081e-16   -15.296   -15.294     0.002     27.49
+
+------------------------------Saturation indices-------------------------------
+
+  Phase               SI** log IAP   log K(273 K,   1 atm)
+
+  H2(g)           -39.94    -42.95   -3.01  H2
+  H2O(g)           -2.21     -0.00    2.21  H2O
+  O2(g)           -12.64    -15.29   -2.66  O2
+
+**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
+  For ideal gases, phi = 1.
+
+Using solution 17.	24 mM KBr, initial temp 0C
+Using exchange 17.	
+
+-----------------------------Exchange composition------------------------------
+
+X                4.800e-02 mol
+
+	                               Equiv-    Equivalent      Log 
+	Species             Moles      alents      Fraction     Gamma
+
+	KX                4.800e-02   4.800e-02   1.000e+00    -0.000
+
+-----------------------------Solution composition------------------------------
+
+	Elements           Molality       Moles
+
+	Br                2.400e-02   2.400e-02
+	K                 2.400e-02   2.400e-02
+
+----------------------------Description of solution----------------------------
+
+                                       pH  =   7.000      Charge balance
+                                       pe  =  12.957      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm,   0°C)  = 1804
+                          Density (g/cm³)  =   1.00197
+                               Volume (L)  =   1.00089
+                        Viscosity (mPa s)  =   1.78750
+                        Activity of water  =   0.999
+                 Ionic strength (mol/kgw)  =   2.400e-02
+                       Mass of water (kg)  =   1.000e+00
+                 Total alkalinity (eq/kg)  =  -9.945e-08
+                         Temperature (°C)  =   0.00
+                  Electrical balance (eq)  =   9.945e-08
+ Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
+                               Iterations  =  13 (221 overall)
+                                  Total H  = 1.110124e+02
+                                  Total O  = 5.550622e+01
+
+----------------------------Distribution of species----------------------------
+
+                                               Log       Log       Log    mole V
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
+
+   H+              1.128e-07   1.000e-07    -6.948    -7.000    -0.052      0.00
+   OH-             1.336e-08   1.151e-08    -7.874    -7.939    -0.065     -6.05
+   H2O             5.551e+01   9.992e-01     1.744    -0.000     0.000     18.02
+Br            2.400e-02
+   Br-             2.400e-02   2.061e-02    -1.620    -1.686    -0.066     22.49
+H(0)          0.000e+00
+   H2              0.000e+00   0.000e+00   -42.949   -42.947     0.002     28.65
+K             2.400e-02
+   K+              2.400e-02   2.070e-02    -1.620    -1.684    -0.064      7.84
+O(0)          1.011e-15
+   O2              5.053e-16   5.081e-16   -15.296   -15.294     0.002     27.49
+
+------------------------------Saturation indices-------------------------------
+
+  Phase               SI** log IAP   log K(273 K,   1 atm)
+
+  H2(g)           -39.94    -42.95   -3.01  H2
+  H2O(g)           -2.21     -0.00    2.21  H2O
+  O2(g)           -12.64    -15.29   -2.66  O2
+
+**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
+  For ideal gases, phi = 1.
+
+Using solution 18.	24 mM KBr, initial temp 0C
+Using exchange 18.	
+
+-----------------------------Exchange composition------------------------------
+
+X                4.800e-02 mol
+
+	                               Equiv-    Equivalent      Log 
+	Species             Moles      alents      Fraction     Gamma
+
+	KX                4.800e-02   4.800e-02   1.000e+00    -0.000
+
+-----------------------------Solution composition------------------------------
+
+	Elements           Molality       Moles
+
+	Br                2.400e-02   2.400e-02
+	K                 2.400e-02   2.400e-02
+
+----------------------------Description of solution----------------------------
+
+                                       pH  =   7.000      Charge balance
+                                       pe  =  12.957      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm,   0°C)  = 1804
+                          Density (g/cm³)  =   1.00197
+                               Volume (L)  =   1.00089
+                        Viscosity (mPa s)  =   1.78750
+                        Activity of water  =   0.999
+                 Ionic strength (mol/kgw)  =   2.400e-02
+                       Mass of water (kg)  =   1.000e+00
+                 Total alkalinity (eq/kg)  =  -9.945e-08
+                         Temperature (°C)  =   0.00
+                  Electrical balance (eq)  =   9.945e-08
+ Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
+                               Iterations  =  13 (234 overall)
+                                  Total H  = 1.110124e+02
+                                  Total O  = 5.550622e+01
+
+----------------------------Distribution of species----------------------------
+
+                                               Log       Log       Log    mole V
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
+
+   H+              1.128e-07   1.000e-07    -6.948    -7.000    -0.052      0.00
+   OH-             1.336e-08   1.151e-08    -7.874    -7.939    -0.065     -6.05
+   H2O             5.551e+01   9.992e-01     1.744    -0.000     0.000     18.02
+Br            2.400e-02
+   Br-             2.400e-02   2.061e-02    -1.620    -1.686    -0.066     22.49
+H(0)          0.000e+00
+   H2              0.000e+00   0.000e+00   -42.949   -42.947     0.002     28.65
+K             2.400e-02
+   K+              2.400e-02   2.070e-02    -1.620    -1.684    -0.064      7.84
+O(0)          1.011e-15
+   O2              5.053e-16   5.081e-16   -15.296   -15.294     0.002     27.49
+
+------------------------------Saturation indices-------------------------------
+
+  Phase               SI** log IAP   log K(273 K,   1 atm)
+
+  H2(g)           -39.94    -42.95   -3.01  H2
+  H2O(g)           -2.21     -0.00    2.21  H2O
+  O2(g)           -12.64    -15.29   -2.66  O2
+
+**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
+  For ideal gases, phi = 1.
+
+Using solution 19.	24 mM KBr, initial temp 0C
+Using exchange 19.	
+
+-----------------------------Exchange composition------------------------------
+
+X                4.800e-02 mol
+
+	                               Equiv-    Equivalent      Log 
+	Species             Moles      alents      Fraction     Gamma
+
+	KX                4.800e-02   4.800e-02   1.000e+00    -0.000
+
+-----------------------------Solution composition------------------------------
+
+	Elements           Molality       Moles
+
+	Br                2.400e-02   2.400e-02
+	K                 2.400e-02   2.400e-02
+
+----------------------------Description of solution----------------------------
+
+                                       pH  =   7.000      Charge balance
+                                       pe  =  12.957      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm,   0°C)  = 1804
+                          Density (g/cm³)  =   1.00197
+                               Volume (L)  =   1.00089
+                        Viscosity (mPa s)  =   1.78750
+                        Activity of water  =   0.999
+                 Ionic strength (mol/kgw)  =   2.400e-02
+                       Mass of water (kg)  =   1.000e+00
+                 Total alkalinity (eq/kg)  =  -9.945e-08
+                         Temperature (°C)  =   0.00
+                  Electrical balance (eq)  =   9.945e-08
+ Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
+                               Iterations  =  13 (247 overall)
+                                  Total H  = 1.110124e+02
+                                  Total O  = 5.550622e+01
+
+----------------------------Distribution of species----------------------------
+
+                                               Log       Log       Log    mole V
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
+
+   H+              1.128e-07   1.000e-07    -6.948    -7.000    -0.052      0.00
+   OH-             1.336e-08   1.151e-08    -7.874    -7.939    -0.065     -6.05
+   H2O             5.551e+01   9.992e-01     1.744    -0.000     0.000     18.02
+Br            2.400e-02
+   Br-             2.400e-02   2.061e-02    -1.620    -1.686    -0.066     22.49
+H(0)          0.000e+00
+   H2              0.000e+00   0.000e+00   -42.949   -42.947     0.002     28.65
+K             2.400e-02
+   K+              2.400e-02   2.070e-02    -1.620    -1.684    -0.064      7.84
+O(0)          1.011e-15
+   O2              5.053e-16   5.081e-16   -15.296   -15.294     0.002     27.49
+
+------------------------------Saturation indices-------------------------------
+
+  Phase               SI** log IAP   log K(273 K,   1 atm)
+
+  H2(g)           -39.94    -42.95   -3.01  H2
+  H2O(g)           -2.21     -0.00    2.21  H2O
+  O2(g)           -12.64    -15.29   -2.66  O2
+
+**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
+  For ideal gases, phi = 1.
+
+Using solution 20.	24 mM KBr, initial temp 0C
+Using exchange 20.	
+
+-----------------------------Exchange composition------------------------------
+
+X                4.800e-02 mol
+
+	                               Equiv-    Equivalent      Log 
+	Species             Moles      alents      Fraction     Gamma
+
+	KX                4.800e-02   4.800e-02   1.000e+00    -0.000
+
+-----------------------------Solution composition------------------------------
+
+	Elements           Molality       Moles
+
+	Br                2.400e-02   2.400e-02
+	K                 2.400e-02   2.400e-02
+
+----------------------------Description of solution----------------------------
+
+                                       pH  =   7.000      Charge balance
+                                       pe  =  12.957      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm,   0°C)  = 1804
+                          Density (g/cm³)  =   1.00197
+                               Volume (L)  =   1.00089
+                        Viscosity (mPa s)  =   1.78750
+                        Activity of water  =   0.999
+                 Ionic strength (mol/kgw)  =   2.400e-02
+                       Mass of water (kg)  =   1.000e+00
+                 Total alkalinity (eq/kg)  =  -9.945e-08
+                         Temperature (°C)  =   0.00
+                  Electrical balance (eq)  =   9.945e-08
+ Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
+                               Iterations  =  13 (260 overall)
+                                  Total H  = 1.110124e+02
+                                  Total O  = 5.550622e+01
+
+----------------------------Distribution of species----------------------------
+
+                                               Log       Log       Log    mole V
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
+
+   H+              1.128e-07   1.000e-07    -6.948    -7.000    -0.052      0.00
+   OH-             1.336e-08   1.151e-08    -7.874    -7.939    -0.065     -6.05
+   H2O             5.551e+01   9.992e-01     1.744    -0.000     0.000     18.02
+Br            2.400e-02
+   Br-             2.400e-02   2.061e-02    -1.620    -1.686    -0.066     22.49
+H(0)          0.000e+00
+   H2              0.000e+00   0.000e+00   -42.949   -42.947     0.002     28.65
+K             2.400e-02
+   K+              2.400e-02   2.070e-02    -1.620    -1.684    -0.064      7.84
+O(0)          1.011e-15
+   O2              5.053e-16   5.081e-16   -15.296   -15.294     0.002     27.49
+
+------------------------------Saturation indices-------------------------------
+
+  Phase               SI** log IAP   log K(273 K,   1 atm)
+
+  H2(g)           -39.94    -42.95   -3.01  H2
+  H2O(g)           -2.21     -0.00    2.21  H2O
+  O2(g)           -12.64    -15.29   -2.66  O2
+
+**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
+  For ideal gases, phi = 1.
+
+Using solution 21.	24 mM KBr, initial temp 0C
+Using exchange 21.	
+
+-----------------------------Exchange composition------------------------------
+
+X                4.800e-02 mol
+
+	                               Equiv-    Equivalent      Log 
+	Species             Moles      alents      Fraction     Gamma
+
+	KX                4.800e-02   4.800e-02   1.000e+00    -0.000
+
+-----------------------------Solution composition------------------------------
+
+	Elements           Molality       Moles
+
+	Br                2.400e-02   2.400e-02
+	K                 2.400e-02   2.400e-02
+
+----------------------------Description of solution----------------------------
+
+                                       pH  =   7.000      Charge balance
+                                       pe  =  12.957      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm,   0°C)  = 1804
+                          Density (g/cm³)  =   1.00197
+                               Volume (L)  =   1.00089
+                        Viscosity (mPa s)  =   1.78750
+                        Activity of water  =   0.999
+                 Ionic strength (mol/kgw)  =   2.400e-02
+                       Mass of water (kg)  =   1.000e+00
+                 Total alkalinity (eq/kg)  =  -9.945e-08
+                         Temperature (°C)  =   0.00
+                  Electrical balance (eq)  =   9.945e-08
+ Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
+                               Iterations  =  13 (273 overall)
+                                  Total H  = 1.110124e+02
+                                  Total O  = 5.550622e+01
+
+----------------------------Distribution of species----------------------------
+
+                                               Log       Log       Log    mole V
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
+
+   H+              1.128e-07   1.000e-07    -6.948    -7.000    -0.052      0.00
+   OH-             1.336e-08   1.151e-08    -7.874    -7.939    -0.065     -6.05
+   H2O             5.551e+01   9.992e-01     1.744    -0.000     0.000     18.02
+Br            2.400e-02
+   Br-             2.400e-02   2.061e-02    -1.620    -1.686    -0.066     22.49
+H(0)          0.000e+00
+   H2              0.000e+00   0.000e+00   -42.949   -42.947     0.002     28.65
+K             2.400e-02
+   K+              2.400e-02   2.070e-02    -1.620    -1.684    -0.064      7.84
+O(0)          1.011e-15
+   O2              5.053e-16   5.081e-16   -15.296   -15.294     0.002     27.49
+
+------------------------------Saturation indices-------------------------------
+
+  Phase               SI** log IAP   log K(273 K,   1 atm)
+
+  H2(g)           -39.94    -42.95   -3.01  H2
+  H2O(g)           -2.21     -0.00    2.21  H2O
+  O2(g)           -12.64    -15.29   -2.66  O2
+
+**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
+  For ideal gases, phi = 1.
+
+Using solution 22.	24 mM KBr, initial temp 0C
+Using exchange 22.	
+
+-----------------------------Exchange composition------------------------------
+
+X                4.800e-02 mol
+
+	                               Equiv-    Equivalent      Log 
+	Species             Moles      alents      Fraction     Gamma
+
+	KX                4.800e-02   4.800e-02   1.000e+00    -0.000
+
+-----------------------------Solution composition------------------------------
+
+	Elements           Molality       Moles
+
+	Br                2.400e-02   2.400e-02
+	K                 2.400e-02   2.400e-02
+
+----------------------------Description of solution----------------------------
+
+                                       pH  =   7.000      Charge balance
+                                       pe  =  12.957      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm,   0°C)  = 1804
+                          Density (g/cm³)  =   1.00197
+                               Volume (L)  =   1.00089
+                        Viscosity (mPa s)  =   1.78750
+                        Activity of water  =   0.999
+                 Ionic strength (mol/kgw)  =   2.400e-02
+                       Mass of water (kg)  =   1.000e+00
+                 Total alkalinity (eq/kg)  =  -9.945e-08
+                         Temperature (°C)  =   0.00
+                  Electrical balance (eq)  =   9.945e-08
+ Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
+                               Iterations  =  13 (286 overall)
+                                  Total H  = 1.110124e+02
+                                  Total O  = 5.550622e+01
+
+----------------------------Distribution of species----------------------------
+
+                                               Log       Log       Log    mole V
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
+
+   H+              1.128e-07   1.000e-07    -6.948    -7.000    -0.052      0.00
+   OH-             1.336e-08   1.151e-08    -7.874    -7.939    -0.065     -6.05
+   H2O             5.551e+01   9.992e-01     1.744    -0.000     0.000     18.02
+Br            2.400e-02
+   Br-             2.400e-02   2.061e-02    -1.620    -1.686    -0.066     22.49
+H(0)          0.000e+00
+   H2              0.000e+00   0.000e+00   -42.949   -42.947     0.002     28.65
+K             2.400e-02
+   K+              2.400e-02   2.070e-02    -1.620    -1.684    -0.064      7.84
+O(0)          1.011e-15
+   O2              5.053e-16   5.081e-16   -15.296   -15.294     0.002     27.49
+
+------------------------------Saturation indices-------------------------------
+
+  Phase               SI** log IAP   log K(273 K,   1 atm)
+
+  H2(g)           -39.94    -42.95   -3.01  H2
+  H2O(g)           -2.21     -0.00    2.21  H2O
+  O2(g)           -12.64    -15.29   -2.66  O2
+
+**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
+  For ideal gases, phi = 1.
+
+Using solution 23.	24 mM KBr, initial temp 0C
+Using exchange 23.	
+
+-----------------------------Exchange composition------------------------------
+
+X                4.800e-02 mol
+
+	                               Equiv-    Equivalent      Log 
+	Species             Moles      alents      Fraction     Gamma
+
+	KX                4.800e-02   4.800e-02   1.000e+00    -0.000
+
+-----------------------------Solution composition------------------------------
+
+	Elements           Molality       Moles
+
+	Br                2.400e-02   2.400e-02
+	K                 2.400e-02   2.400e-02
+
+----------------------------Description of solution----------------------------
+
+                                       pH  =   7.000      Charge balance
+                                       pe  =  12.957      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm,   0°C)  = 1804
+                          Density (g/cm³)  =   1.00197
+                               Volume (L)  =   1.00089
+                        Viscosity (mPa s)  =   1.78750
+                        Activity of water  =   0.999
+                 Ionic strength (mol/kgw)  =   2.400e-02
+                       Mass of water (kg)  =   1.000e+00
+                 Total alkalinity (eq/kg)  =  -9.945e-08
+                         Temperature (°C)  =   0.00
+                  Electrical balance (eq)  =   9.945e-08
+ Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
+                               Iterations  =  13 (299 overall)
+                                  Total H  = 1.110124e+02
+                                  Total O  = 5.550622e+01
+
+----------------------------Distribution of species----------------------------
+
+                                               Log       Log       Log    mole V
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
+
+   H+              1.128e-07   1.000e-07    -6.948    -7.000    -0.052      0.00
+   OH-             1.336e-08   1.151e-08    -7.874    -7.939    -0.065     -6.05
+   H2O             5.551e+01   9.992e-01     1.744    -0.000     0.000     18.02
+Br            2.400e-02
+   Br-             2.400e-02   2.061e-02    -1.620    -1.686    -0.066     22.49
+H(0)          0.000e+00
+   H2              0.000e+00   0.000e+00   -42.949   -42.947     0.002     28.65
+K             2.400e-02
+   K+              2.400e-02   2.070e-02    -1.620    -1.684    -0.064      7.84
+O(0)          1.011e-15
+   O2              5.053e-16   5.081e-16   -15.296   -15.294     0.002     27.49
+
+------------------------------Saturation indices-------------------------------
+
+  Phase               SI** log IAP   log K(273 K,   1 atm)
+
+  H2(g)           -39.94    -42.95   -3.01  H2
+  H2O(g)           -2.21     -0.00    2.21  H2O
+  O2(g)           -12.64    -15.29   -2.66  O2
+
+**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
+  For ideal gases, phi = 1.
+
+Using solution 24.	24 mM KBr, initial temp 0C
+Using exchange 24.	
+
+-----------------------------Exchange composition------------------------------
+
+X                4.800e-02 mol
+
+	                               Equiv-    Equivalent      Log 
+	Species             Moles      alents      Fraction     Gamma
+
+	KX                4.800e-02   4.800e-02   1.000e+00    -0.000
+
+-----------------------------Solution composition------------------------------
+
+	Elements           Molality       Moles
+
+	Br                2.400e-02   2.400e-02
+	K                 2.400e-02   2.400e-02
+
+----------------------------Description of solution----------------------------
+
+                                       pH  =   7.000      Charge balance
+                                       pe  =  12.957      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm,   0°C)  = 1804
+                          Density (g/cm³)  =   1.00197
+                               Volume (L)  =   1.00089
+                        Viscosity (mPa s)  =   1.78750
+                        Activity of water  =   0.999
+                 Ionic strength (mol/kgw)  =   2.400e-02
+                       Mass of water (kg)  =   1.000e+00
+                 Total alkalinity (eq/kg)  =  -9.945e-08
+                         Temperature (°C)  =   0.00
+                  Electrical balance (eq)  =   9.945e-08
+ Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
+                               Iterations  =  13 (312 overall)
+                                  Total H  = 1.110124e+02
+                                  Total O  = 5.550622e+01
+
+----------------------------Distribution of species----------------------------
+
+                                               Log       Log       Log    mole V
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
+
+   H+              1.128e-07   1.000e-07    -6.948    -7.000    -0.052      0.00
+   OH-             1.336e-08   1.151e-08    -7.874    -7.939    -0.065     -6.05
+   H2O             5.551e+01   9.992e-01     1.744    -0.000     0.000     18.02
+Br            2.400e-02
+   Br-             2.400e-02   2.061e-02    -1.620    -1.686    -0.066     22.49
+H(0)          0.000e+00
+   H2              0.000e+00   0.000e+00   -42.949   -42.947     0.002     28.65
+K             2.400e-02
+   K+              2.400e-02   2.070e-02    -1.620    -1.684    -0.064      7.84
+O(0)          1.011e-15
+   O2              5.053e-16   5.081e-16   -15.296   -15.294     0.002     27.49
+
+------------------------------Saturation indices-------------------------------
+
+  Phase               SI** log IAP   log K(273 K,   1 atm)
+
+  H2(g)           -39.94    -42.95   -3.01  H2
+  H2O(g)           -2.21     -0.00    2.21  H2O
+  O2(g)           -12.64    -15.29   -2.66  O2
+
+**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
+  For ideal gases, phi = 1.
+
+Using solution 25.	24 mM KBr, initial temp 0C
+Using exchange 25.	
+
+-----------------------------Exchange composition------------------------------
+
+X                4.800e-02 mol
+
+	                               Equiv-    Equivalent      Log 
+	Species             Moles      alents      Fraction     Gamma
+
+	KX                4.800e-02   4.800e-02   1.000e+00    -0.000
+
+-----------------------------Solution composition------------------------------
+
+	Elements           Molality       Moles
+
+	Br                2.400e-02   2.400e-02
+	K                 2.400e-02   2.400e-02
+
+----------------------------Description of solution----------------------------
+
+                                       pH  =   7.000      Charge balance
+                                       pe  =  12.957      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm,   0°C)  = 1804
+                          Density (g/cm³)  =   1.00197
+                               Volume (L)  =   1.00089
+                        Viscosity (mPa s)  =   1.78750
+                        Activity of water  =   0.999
+                 Ionic strength (mol/kgw)  =   2.400e-02
+                       Mass of water (kg)  =   1.000e+00
+                 Total alkalinity (eq/kg)  =  -9.945e-08
+                         Temperature (°C)  =   0.00
+                  Electrical balance (eq)  =   9.945e-08
+ Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
+                               Iterations  =  13 (325 overall)
+                                  Total H  = 1.110124e+02
+                                  Total O  = 5.550622e+01
+
+----------------------------Distribution of species----------------------------
+
+                                               Log       Log       Log    mole V
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
+
+   H+              1.128e-07   1.000e-07    -6.948    -7.000    -0.052      0.00
+   OH-             1.336e-08   1.151e-08    -7.874    -7.939    -0.065     -6.05
+   H2O             5.551e+01   9.992e-01     1.744    -0.000     0.000     18.02
+Br            2.400e-02
+   Br-             2.400e-02   2.061e-02    -1.620    -1.686    -0.066     22.49
+H(0)          0.000e+00
+   H2              0.000e+00   0.000e+00   -42.949   -42.947     0.002     28.65
+K             2.400e-02
+   K+              2.400e-02   2.070e-02    -1.620    -1.684    -0.064      7.84
+O(0)          1.011e-15
+   O2              5.053e-16   5.081e-16   -15.296   -15.294     0.002     27.49
+
+------------------------------Saturation indices-------------------------------
+
+  Phase               SI** log IAP   log K(273 K,   1 atm)
+
+  H2(g)           -39.94    -42.95   -3.01  H2
+  H2O(g)           -2.21     -0.00    2.21  H2O
+  O2(g)           -12.64    -15.29   -2.66  O2
+
+**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
+  For ideal gases, phi = 1.
+
+Using solution 26.	24 mM KBr, initial temp 0C
+Using exchange 26.	
+
+-----------------------------Exchange composition------------------------------
+
+X                4.800e-02 mol
+
+	                               Equiv-    Equivalent      Log 
+	Species             Moles      alents      Fraction     Gamma
+
+	KX                4.800e-02   4.800e-02   1.000e+00    -0.000
+
+-----------------------------Solution composition------------------------------
+
+	Elements           Molality       Moles
+
+	Br                2.400e-02   2.400e-02
+	K                 2.400e-02   2.400e-02
+
+----------------------------Description of solution----------------------------
+
+                                       pH  =   7.000      Charge balance
+                                       pe  =  12.957      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm,   0°C)  = 1804
+                          Density (g/cm³)  =   1.00197
+                               Volume (L)  =   1.00089
+                        Viscosity (mPa s)  =   1.78750
+                        Activity of water  =   0.999
+                 Ionic strength (mol/kgw)  =   2.400e-02
+                       Mass of water (kg)  =   1.000e+00
+                 Total alkalinity (eq/kg)  =  -9.945e-08
+                         Temperature (°C)  =   0.00
+                  Electrical balance (eq)  =   9.945e-08
+ Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
+                               Iterations  =  13 (338 overall)
+                                  Total H  = 1.110124e+02
+                                  Total O  = 5.550622e+01
+
+----------------------------Distribution of species----------------------------
+
+                                               Log       Log       Log    mole V
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
+
+   H+              1.128e-07   1.000e-07    -6.948    -7.000    -0.052      0.00
+   OH-             1.336e-08   1.151e-08    -7.874    -7.939    -0.065     -6.05
+   H2O             5.551e+01   9.992e-01     1.744    -0.000     0.000     18.02
+Br            2.400e-02
+   Br-             2.400e-02   2.061e-02    -1.620    -1.686    -0.066     22.49
+H(0)          0.000e+00
+   H2              0.000e+00   0.000e+00   -42.949   -42.947     0.002     28.65
+K             2.400e-02
+   K+              2.400e-02   2.070e-02    -1.620    -1.684    -0.064      7.84
+O(0)          1.011e-15
+   O2              5.053e-16   5.081e-16   -15.296   -15.294     0.002     27.49
+
+------------------------------Saturation indices-------------------------------
+
+  Phase               SI** log IAP   log K(273 K,   1 atm)
+
+  H2(g)           -39.94    -42.95   -3.01  H2
+  H2O(g)           -2.21     -0.00    2.21  H2O
+  O2(g)           -12.64    -15.29   -2.66  O2
+
+**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
+  For ideal gases, phi = 1.
+
+Using solution 27.	24 mM KBr, initial temp 0C
+Using exchange 27.	
+
+-----------------------------Exchange composition------------------------------
+
+X                4.800e-02 mol
+
+	                               Equiv-    Equivalent      Log 
+	Species             Moles      alents      Fraction     Gamma
+
+	KX                4.800e-02   4.800e-02   1.000e+00    -0.000
+
+-----------------------------Solution composition------------------------------
+
+	Elements           Molality       Moles
+
+	Br                2.400e-02   2.400e-02
+	K                 2.400e-02   2.400e-02
+
+----------------------------Description of solution----------------------------
+
+                                       pH  =   7.000      Charge balance
+                                       pe  =  12.957      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm,   0°C)  = 1804
+                          Density (g/cm³)  =   1.00197
+                               Volume (L)  =   1.00089
+                        Viscosity (mPa s)  =   1.78750
+                        Activity of water  =   0.999
+                 Ionic strength (mol/kgw)  =   2.400e-02
+                       Mass of water (kg)  =   1.000e+00
+                 Total alkalinity (eq/kg)  =  -9.945e-08
+                         Temperature (°C)  =   0.00
+                  Electrical balance (eq)  =   9.945e-08
+ Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
+                               Iterations  =  13 (351 overall)
+                                  Total H  = 1.110124e+02
+                                  Total O  = 5.550622e+01
+
+----------------------------Distribution of species----------------------------
+
+                                               Log       Log       Log    mole V
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
+
+   H+              1.128e-07   1.000e-07    -6.948    -7.000    -0.052      0.00
+   OH-             1.336e-08   1.151e-08    -7.874    -7.939    -0.065     -6.05
+   H2O             5.551e+01   9.992e-01     1.744    -0.000     0.000     18.02
+Br            2.400e-02
+   Br-             2.400e-02   2.061e-02    -1.620    -1.686    -0.066     22.49
+H(0)          0.000e+00
+   H2              0.000e+00   0.000e+00   -42.949   -42.947     0.002     28.65
+K             2.400e-02
+   K+              2.400e-02   2.070e-02    -1.620    -1.684    -0.064      7.84
+O(0)          1.011e-15
+   O2              5.053e-16   5.081e-16   -15.296   -15.294     0.002     27.49
+
+------------------------------Saturation indices-------------------------------
+
+  Phase               SI** log IAP   log K(273 K,   1 atm)
+
+  H2(g)           -39.94    -42.95   -3.01  H2
+  H2O(g)           -2.21     -0.00    2.21  H2O
+  O2(g)           -12.64    -15.29   -2.66  O2
+
+**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
+  For ideal gases, phi = 1.
+
+Using solution 28.	24 mM KBr, initial temp 0C
+Using exchange 28.	
+
+-----------------------------Exchange composition------------------------------
+
+X                4.800e-02 mol
+
+	                               Equiv-    Equivalent      Log 
+	Species             Moles      alents      Fraction     Gamma
+
+	KX                4.800e-02   4.800e-02   1.000e+00    -0.000
+
+-----------------------------Solution composition------------------------------
+
+	Elements           Molality       Moles
+
+	Br                2.400e-02   2.400e-02
+	K                 2.400e-02   2.400e-02
+
+----------------------------Description of solution----------------------------
+
+                                       pH  =   7.000      Charge balance
+                                       pe  =  12.957      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm,   0°C)  = 1804
+                          Density (g/cm³)  =   1.00197
+                               Volume (L)  =   1.00089
+                        Viscosity (mPa s)  =   1.78750
+                        Activity of water  =   0.999
+                 Ionic strength (mol/kgw)  =   2.400e-02
+                       Mass of water (kg)  =   1.000e+00
+                 Total alkalinity (eq/kg)  =  -9.945e-08
+                         Temperature (°C)  =   0.00
+                  Electrical balance (eq)  =   9.945e-08
+ Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
+                               Iterations  =  13 (364 overall)
+                                  Total H  = 1.110124e+02
+                                  Total O  = 5.550622e+01
+
+----------------------------Distribution of species----------------------------
+
+                                               Log       Log       Log    mole V
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
+
+   H+              1.128e-07   1.000e-07    -6.948    -7.000    -0.052      0.00
+   OH-             1.336e-08   1.151e-08    -7.874    -7.939    -0.065     -6.05
+   H2O             5.551e+01   9.992e-01     1.744    -0.000     0.000     18.02
+Br            2.400e-02
+   Br-             2.400e-02   2.061e-02    -1.620    -1.686    -0.066     22.49
+H(0)          0.000e+00
+   H2              0.000e+00   0.000e+00   -42.949   -42.947     0.002     28.65
+K             2.400e-02
+   K+              2.400e-02   2.070e-02    -1.620    -1.684    -0.064      7.84
+O(0)          1.011e-15
+   O2              5.053e-16   5.081e-16   -15.296   -15.294     0.002     27.49
+
+------------------------------Saturation indices-------------------------------
+
+  Phase               SI** log IAP   log K(273 K,   1 atm)
+
+  H2(g)           -39.94    -42.95   -3.01  H2
+  H2O(g)           -2.21     -0.00    2.21  H2O
+  O2(g)           -12.64    -15.29   -2.66  O2
+
+**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
+  For ideal gases, phi = 1.
+
+Using solution 29.	24 mM KBr, initial temp 0C
+Using exchange 29.	
+
+-----------------------------Exchange composition------------------------------
+
+X                4.800e-02 mol
+
+	                               Equiv-    Equivalent      Log 
+	Species             Moles      alents      Fraction     Gamma
+
+	KX                4.800e-02   4.800e-02   1.000e+00    -0.000
+
+-----------------------------Solution composition------------------------------
+
+	Elements           Molality       Moles
+
+	Br                2.400e-02   2.400e-02
+	K                 2.400e-02   2.400e-02
+
+----------------------------Description of solution----------------------------
+
+                                       pH  =   7.000      Charge balance
+                                       pe  =  12.957      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm,   0°C)  = 1804
+                          Density (g/cm³)  =   1.00197
+                               Volume (L)  =   1.00089
+                        Viscosity (mPa s)  =   1.78750
+                        Activity of water  =   0.999
+                 Ionic strength (mol/kgw)  =   2.400e-02
+                       Mass of water (kg)  =   1.000e+00
+                 Total alkalinity (eq/kg)  =  -9.945e-08
+                         Temperature (°C)  =   0.00
+                  Electrical balance (eq)  =   9.945e-08
+ Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
+                               Iterations  =  13 (377 overall)
+                                  Total H  = 1.110124e+02
+                                  Total O  = 5.550622e+01
+
+----------------------------Distribution of species----------------------------
+
+                                               Log       Log       Log    mole V
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
+
+   H+              1.128e-07   1.000e-07    -6.948    -7.000    -0.052      0.00
+   OH-             1.336e-08   1.151e-08    -7.874    -7.939    -0.065     -6.05
+   H2O             5.551e+01   9.992e-01     1.744    -0.000     0.000     18.02
+Br            2.400e-02
+   Br-             2.400e-02   2.061e-02    -1.620    -1.686    -0.066     22.49
+H(0)          0.000e+00
+   H2              0.000e+00   0.000e+00   -42.949   -42.947     0.002     28.65
+K             2.400e-02
+   K+              2.400e-02   2.070e-02    -1.620    -1.684    -0.064      7.84
+O(0)          1.011e-15
+   O2              5.053e-16   5.081e-16   -15.296   -15.294     0.002     27.49
+
+------------------------------Saturation indices-------------------------------
+
+  Phase               SI** log IAP   log K(273 K,   1 atm)
+
+  H2(g)           -39.94    -42.95   -3.01  H2
+  H2O(g)           -2.21     -0.00    2.21  H2O
+  O2(g)           -12.64    -15.29   -2.66  O2
+
+**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
+  For ideal gases, phi = 1.
+
+Using solution 30.	24 mM KBr, initial temp 0C
+Using exchange 30.	
+
+-----------------------------Exchange composition------------------------------
+
+X                4.800e-02 mol
+
+	                               Equiv-    Equivalent      Log 
+	Species             Moles      alents      Fraction     Gamma
+
+	KX                4.800e-02   4.800e-02   1.000e+00    -0.000
+
+-----------------------------Solution composition------------------------------
+
+	Elements           Molality       Moles
+
+	Br                2.400e-02   2.400e-02
+	K                 2.400e-02   2.400e-02
+
+----------------------------Description of solution----------------------------
+
+                                       pH  =   7.000      Charge balance
+                                       pe  =  12.957      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm,   0°C)  = 1804
+                          Density (g/cm³)  =   1.00197
+                               Volume (L)  =   1.00089
+                        Viscosity (mPa s)  =   1.78750
+                        Activity of water  =   0.999
+                 Ionic strength (mol/kgw)  =   2.400e-02
+                       Mass of water (kg)  =   1.000e+00
+                 Total alkalinity (eq/kg)  =  -9.945e-08
+                         Temperature (°C)  =   0.00
+                  Electrical balance (eq)  =   9.945e-08
+ Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
+                               Iterations  =  13 (390 overall)
+                                  Total H  = 1.110124e+02
+                                  Total O  = 5.550622e+01
+
+----------------------------Distribution of species----------------------------
+
+                                               Log       Log       Log    mole V
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
+
+   H+              1.128e-07   1.000e-07    -6.948    -7.000    -0.052      0.00
+   OH-             1.336e-08   1.151e-08    -7.874    -7.939    -0.065     -6.05
+   H2O             5.551e+01   9.992e-01     1.744    -0.000     0.000     18.02
+Br            2.400e-02
+   Br-             2.400e-02   2.061e-02    -1.620    -1.686    -0.066     22.49
+H(0)          0.000e+00
+   H2              0.000e+00   0.000e+00   -42.949   -42.947     0.002     28.65
+K             2.400e-02
+   K+              2.400e-02   2.070e-02    -1.620    -1.684    -0.064      7.84
+O(0)          1.011e-15
+   O2              5.053e-16   5.081e-16   -15.296   -15.294     0.002     27.49
+
+------------------------------Saturation indices-------------------------------
+
+  Phase               SI** log IAP   log K(273 K,   1 atm)
+
+  H2(g)           -39.94    -42.95   -3.01  H2
+  H2O(g)           -2.21     -0.00    2.21  H2O
+  O2(g)           -12.64    -15.29   -2.66  O2
+
+**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
+  For ideal gases, phi = 1.
+
+WARNING: 
+Calculating implicit transport: 30 (mobile) cells, 1 shifts, 723 mixruns, max. mixf = 3.
+
+
+Transport step   1. Multicomponent diffusion run 723.
+
+Using solution 0.	Solution after simulation 4.
+
+-----------------------------Solution composition------------------------------
+
+	Elements           Molality       Moles
+
+	Cl                2.400e-02   2.400e-02
+	Na                2.400e-02   2.400e-02
+
+----------------------------Description of solution----------------------------
+
+                                       pH  =   7.000      Charge balance
+                                       pe  =   4.000      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm,  24°C)  = 2687
+                          Density (g/cm³)  =   0.99829
+                               Volume (L)  =   1.00312
+                        Viscosity (mPa s)  =   0.91317
+                        Activity of water  =   0.999
+                 Ionic strength (mol/kgw)  =   2.400e-02
+                       Mass of water (kg)  =   1.000e+00
+                 Total alkalinity (eq/kg)  =  -4.679e-09
+                         Temperature (°C)  =  24.00
+                  Electrical balance (eq)  =   4.679e-09
+ Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
+                               Iterations  =   0
+                                  Total H  = 1.110124e+02
+                                  Total O  = 5.550622e+01
+
+----------------------------Distribution of species----------------------------
+
+                                               Log       Log       Log    mole V
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
+
+   H+              1.133e-07   1.000e-07    -6.946    -7.000    -0.054      0.00
+   OH-             1.093e-07   9.367e-08    -6.961    -7.028    -0.067     -4.01
+   H2O             5.551e+01   9.992e-01     1.744    -0.000     0.000     18.06
+Cl            2.400e-02
+   Cl-             2.400e-02   2.061e-02    -1.620    -1.686    -0.066     18.16
+   HCl             6.977e-10   7.143e-10    -9.156    -9.146     0.010     (0)  
+H(0)          1.422e-25
+   H2              7.111e-26   7.151e-26   -25.148   -25.146     0.002     28.61
+Na            2.400e-02
+   Na+             2.400e-02   2.074e-02    -1.620    -1.683    -0.063     -1.36
+O(0)          0.000e+00
+   O2              0.000e+00   0.000e+00   -42.416   -42.413     0.002     30.32
+
+------------------------------Saturation indices-------------------------------
+
+  Phase               SI** log IAP   log K(297 K,   1 atm)
+
+  H2(g)           -22.05    -25.15   -3.10  H2
+  H2O(g)           -1.53     -0.00    1.53  H2O
+  Halite           -4.94     -3.37    1.57  NaCl
+  O2(g)           -39.53    -42.41   -2.89  O2
+
+**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
+  For ideal gases, phi = 1.
+
+Using mix 1.	
+Using exchange 1.	Exchange assemblage after simulation 4.
+
+Mixture 1.	
+
+	  0.000e+00 Solution 0	Solution after simulation 4.                           
+	  1.000e+00 Solution 1	Solution after simulation 4.                           
+	  0.000e+00 Solution 2	Solution after simulation 4.                           
+
+-----------------------------Exchange composition------------------------------
+
+X                4.800e-02 mol
+
+	                               Equiv-    Equivalent      Log 
+	Species             Moles      alents      Fraction     Gamma
+
+	NaX               4.651e-02   4.651e-02   9.689e-01    -0.063
+	KX                1.493e-03   1.493e-03   3.111e-02     0.000
+
+-----------------------------Solution composition------------------------------
+
+	Elements           Molality       Moles
+
+	Br                5.009e-04   5.009e-04
+	Cl                2.337e-02   2.337e-02
+	K                 8.607e-04   8.607e-04
+	Na                2.301e-02   2.301e-02
+
+----------------------------Description of solution----------------------------
+
+                                       pH  =   7.009      Charge balance
+                                       pe  =  11.983      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm,  23°C)  = 2634
+                          Density (g/cm³)  =   0.99857
+                               Volume (L)  =   1.00286
+                        Viscosity (mPa s)  =   0.93620
+                        Activity of water  =   0.999
+                 Ionic strength (mol/kgw)  =   2.387e-02
+                       Mass of water (kg)  =   1.000e+00
+                 Total alkalinity (eq/kg)  =  -9.009e-09
+                         Temperature (°C)  =  22.92
+                           Pressure (atm)  =  1.00
+                  Electrical balance (eq)  =   9.972e-08
+ Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
+                               Iterations  =   2
+                                  Total H  = 1.110124e+02
+                                  Total O  = 5.550622e+01
+
+----------------------------Distribution of species----------------------------
+
+                                               Log       Log       Log    mole V
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
+
+   H+              1.109e-07   9.797e-08    -6.955    -7.009    -0.054      0.00
+   OH-             1.026e-07   8.798e-08    -6.989    -7.056    -0.067     -4.05
+   H2O             5.551e+01   9.992e-01     1.744    -0.000     0.000     18.06
+Br            5.009e-04
+   Br-             5.009e-04   4.281e-04    -3.300    -3.368    -0.068     24.57
+Cl            2.337e-02
+   Cl-             2.337e-02   2.008e-02    -1.631    -1.697    -0.066     18.12
+   HCl             6.705e-10   6.864e-10    -9.174    -9.163     0.010     (0)  
+H(0)          0.000e+00
+   H2              0.000e+00   0.000e+00   -41.128   -41.126     0.002     28.61
+K             8.607e-04
+   K+              8.607e-04   7.388e-04    -3.065    -3.131    -0.066      9.04
+Na            2.301e-02
+   Na+             2.301e-02   1.990e-02    -1.638    -1.701    -0.063     -1.41
+O(0)          3.126e-11
+   O2              1.563e-11   1.572e-11   -10.806   -10.804     0.002     30.23
+
+------------------------------Saturation indices-------------------------------
+
+  Phase               SI** log IAP   log K(296 K,   1 atm)
+
+  H2(g)           -38.03    -41.13   -3.10  H2
+  H2O(g)           -1.56     -0.00    1.56  H2O
+  Halite           -4.97     -3.40    1.57  NaCl
+  O2(g)            -7.93    -10.80   -2.88  O2
+  Sylvite          -5.72     -4.83    0.89  KCl
+
+**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
+  For ideal gases, phi = 1.
+
+Using mix 2.	
+Using exchange 2.	Exchange assemblage after simulation 4.
+
+Mixture 2.	
+
+	  0.000e+00 Solution 1	Solution after simulation 4.                           
+	  1.000e+00 Solution 2	Solution after simulation 4.                           
+	  0.000e+00 Solution 3	Solution after simulation 4.                           
+
+-----------------------------Exchange composition------------------------------
+
+X                4.800e-02 mol
+
+	                               Equiv-    Equivalent      Log 
+	Species             Moles      alents      Fraction     Gamma
+
+	NaX               4.341e-02   4.341e-02   9.044e-01    -0.063
+	KX                4.590e-03   4.590e-03   9.563e-02     0.000
+
+-----------------------------Solution composition------------------------------
+
+	Elements           Molality       Moles
+
+	Br                1.489e-03   1.489e-03
+	Cl                2.212e-02   2.212e-02
+	K                 2.587e-03   2.587e-03
+	Na                2.102e-02   2.102e-02
+
+----------------------------Description of solution----------------------------
+
+                                       pH  =   7.025      Charge balance
+                                       pe  =  12.267      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm,  21°C)  = 2530
+                          Density (g/cm³)  =   0.99910
+                               Volume (L)  =   1.00239
+                        Viscosity (mPa s)  =   0.98472
+                        Activity of water  =   0.999
+                 Ionic strength (mol/kgw)  =   2.361e-02
+                       Mass of water (kg)  =   1.000e+00
+                 Total alkalinity (eq/kg)  =  -1.733e-08
+                         Temperature (°C)  =  20.79
+                           Pressure (atm)  =  1.00
+                  Electrical balance (eq)  =   1.008e-07
+ Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
+                               Iterations  =   2
+                                  Total H  = 1.110124e+02
+                                  Total O  = 5.550622e+01
+
+----------------------------Distribution of species----------------------------
+
+                                               Log       Log       Log    mole V
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
+
+   H+              1.067e-07   9.431e-08    -6.972    -7.025    -0.054      0.00
+   OH-             8.998e-08   7.727e-08    -7.046    -7.112    -0.066     -4.15
+   H2O             5.551e+01   9.992e-01     1.744    -0.000     0.000     18.05
+Br            1.489e-03
+   Br-             1.489e-03   1.274e-03    -2.827    -2.895    -0.068     24.46
+Cl            2.212e-02
+   Cl-             2.212e-02   1.903e-02    -1.655    -1.721    -0.065     18.05
+   HCl             6.200e-10   6.345e-10    -9.208    -9.198     0.010     (0)  
+H(0)          0.000e+00
+   H2              0.000e+00   0.000e+00   -41.718   -41.715     0.002     28.61
+K             2.587e-03
+   K+              2.587e-03   2.223e-03    -2.587    -2.653    -0.066      8.97
+Na            2.102e-02
+   Na+             2.102e-02   1.820e-02    -1.677    -1.740    -0.063     -1.54
+O(0)          9.366e-11
+   O2              4.683e-11   4.709e-11   -10.329   -10.327     0.002     30.05
+
+------------------------------Saturation indices-------------------------------
+
+  Phase               SI** log IAP   log K(293 K,   1 atm)
+
+  H2(g)           -38.63    -41.72   -3.09  H2
+  H2O(g)           -1.61     -0.00    1.61  H2O
+  Halite           -5.03     -3.46    1.57  NaCl
+  O2(g)            -7.47    -10.33   -2.86  O2
+  Sylvite          -5.25     -4.37    0.88  KCl
+
+**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
+  For ideal gases, phi = 1.
+
+Using mix 3.	
+Using exchange 3.	Exchange assemblage after simulation 4.
+
+Mixture 3.	
+
+	  0.000e+00 Solution 2	Solution after simulation 4.                           
+	  1.000e+00 Solution 3	Solution after simulation 4.                           
+	  0.000e+00 Solution 4	Solution after simulation 4.                           
+
+-----------------------------Exchange composition------------------------------
+
+X                4.800e-02 mol
+
+	                               Equiv-    Equivalent      Log 
+	Species             Moles      alents      Fraction     Gamma
+
+	NaX               4.017e-02   4.017e-02   8.369e-01    -0.062
+	KX                7.827e-03   7.827e-03   1.631e-01     0.000
+
+-----------------------------Solution composition------------------------------
+
+	Elements           Molality       Moles
+
+	Br                2.450e-03   2.450e-03
+	Cl                2.090e-02   2.090e-02
+	K                 4.311e-03   4.311e-03
+	Na                1.904e-02   1.904e-02
+
+----------------------------Description of solution----------------------------
+
+                                       pH  =   7.040      Charge balance
+                                       pe  =  12.487      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm,  19°C)  = 2429
+                          Density (g/cm³)  =   0.99956
+                               Volume (L)  =   1.00198
+                        Viscosity (mPa s)  =   1.03639
+                        Activity of water  =   0.999
+                 Ionic strength (mol/kgw)  =   2.335e-02
+                       Mass of water (kg)  =   1.000e+00
+                 Total alkalinity (eq/kg)  =  -2.501e-08
+                         Temperature (°C)  =  18.70
+                           Pressure (atm)  =  1.00
+                  Electrical balance (eq)  =   1.002e-07
+ Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
+                               Iterations  =   2
+                                  Total H  = 1.110124e+02
+                                  Total O  = 5.550622e+01
+
+----------------------------Distribution of species----------------------------
+
+                                               Log       Log       Log    mole V
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
+
+   H+              1.030e-07   9.115e-08    -6.987    -7.040    -0.053      0.00
+   OH-             7.859e-08   6.756e-08    -7.105    -7.170    -0.066     -4.27
+   H2O             5.551e+01   9.992e-01     1.744    -0.000     0.000     18.04
+Br            2.450e-03
+   Br-             2.450e-03   2.100e-03    -2.611    -2.678    -0.067     24.34
+Cl            2.090e-02
+   Cl-             2.090e-02   1.800e-02    -1.680    -1.745    -0.065     17.96
+   HCl             5.745e-10   5.878e-10    -9.241    -9.231     0.010     (0)  
+H(0)          0.000e+00
+   H2              0.000e+00   0.000e+00   -42.178   -42.176     0.002     28.61
+K             4.311e-03
+   K+              4.311e-03   3.709e-03    -2.365    -2.431    -0.065      8.89
+Na            1.904e-02
+   Na+             1.904e-02   1.650e-02    -1.720    -1.782    -0.062     -1.67
+O(0)          1.558e-10
+   O2              7.789e-11   7.831e-11   -10.109   -10.106     0.002     29.87
+
+------------------------------Saturation indices-------------------------------
+
+  Phase               SI** log IAP   log K(291 K,   1 atm)
+
+  H2(g)           -39.09    -42.18   -3.08  H2
+  H2O(g)           -1.67     -0.00    1.67  H2O
+  Halite           -5.09     -3.53    1.56  NaCl
+  O2(g)            -7.26    -10.11   -2.84  O2
+  Sylvite          -5.04     -4.18    0.87  KCl
+
+**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
+  For ideal gases, phi = 1.
+
+Using mix 4.	
+Using exchange 4.	Exchange assemblage after simulation 4.
+
+Mixture 4.	
+
+	  0.000e+00 Solution 3	Solution after simulation 4.                           
+	  1.000e+00 Solution 4	Solution after simulation 4.                           
+	  0.000e+00 Solution 5	Solution after simulation 4.                           
+
+-----------------------------Exchange composition------------------------------
+
+X                4.800e-02 mol
+
+	                               Equiv-    Equivalent      Log 
+	Species             Moles      alents      Fraction     Gamma
+
+	NaX               3.683e-02   3.683e-02   7.673e-01    -0.062
+	KX                1.117e-02   1.117e-02   2.327e-01     0.000
+
+-----------------------------Solution composition------------------------------
+
+	Elements           Molality       Moles
+
+	Br                3.385e-03   3.385e-03
+	Cl                1.972e-02   1.972e-02
+	K                 6.015e-03   6.015e-03
+	Na                1.709e-02   1.709e-02
+
+----------------------------Description of solution----------------------------
+
+                                       pH  =   7.053      Charge balance
+                                       pe  =  12.686      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm,  17°C)  = 2333
+                          Density (g/cm³)  =   0.99997
+                               Volume (L)  =   1.00163
+                        Viscosity (mPa s)  =   1.09077
+                        Activity of water  =   0.999
+                 Ionic strength (mol/kgw)  =   2.310e-02
+                       Mass of water (kg)  =   1.000e+00
+                 Total alkalinity (eq/kg)  =  -3.205e-08
+                         Temperature (°C)  =  16.67
+                           Pressure (atm)  =  1.00
+                  Electrical balance (eq)  =   1.001e-07
+ Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
+                               Iterations  =   2
+                                  Total H  = 1.110124e+02
+                                  Total O  = 5.550622e+01
+
+----------------------------Distribution of species----------------------------
+
+                                               Log       Log       Log    mole V
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
+
+   H+              9.996e-08   8.851e-08    -7.000    -7.053    -0.053      0.00
+   OH-             6.844e-08   5.891e-08    -7.165    -7.230    -0.065     -4.39
+   H2O             5.551e+01   9.992e-01     1.744    -0.000     0.000     18.04
+Br            3.385e-03
+   Br-             3.385e-03   2.904e-03    -2.470    -2.537    -0.067     24.20
+Cl            1.972e-02
+   Cl-             1.972e-02   1.700e-02    -1.705    -1.770    -0.064     17.87
+   HCl             5.336e-10   5.458e-10    -9.273    -9.263     0.010     (0)  
+H(0)          0.000e+00
+   H2              0.000e+00   0.000e+00   -42.594   -42.592     0.002     28.62
+K             6.015e-03
+   K+              6.015e-03   5.182e-03    -2.221    -2.286    -0.065      8.80
+Na            1.709e-02
+   Na+             1.709e-02   1.482e-02    -1.767    -1.829    -0.062     -1.80
+O(0)          2.174e-10
+   O2              1.087e-10   1.093e-10    -9.964    -9.961     0.002     29.67
+
+------------------------------Saturation indices-------------------------------
+
+  Phase               SI** log IAP   log K(289 K,   1 atm)
+
+  H2(g)           -39.51    -42.59   -3.08  H2
+  H2O(g)           -1.72     -0.00    1.72  H2O
+  Halite           -5.16     -3.60    1.56  NaCl
+  O2(g)            -7.13     -9.96   -2.83  O2
+  Sylvite          -4.91     -4.06    0.86  KCl
+
+**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
+  For ideal gases, phi = 1.
+
+Using mix 5.	
+Using exchange 5.	Exchange assemblage after simulation 4.
+
+Mixture 5.	
+
+	  0.000e+00 Solution 4	Solution after simulation 4.                           
+	  1.000e+00 Solution 5	Solution after simulation 4.                           
+	  0.000e+00 Solution 6	Solution after simulation 4.                           
+
+-----------------------------Exchange composition------------------------------
+
+X                4.800e-02 mol
+
+	                               Equiv-    Equivalent      Log 
+	Species             Moles      alents      Fraction     Gamma
+
+	NaX               3.341e-02   3.341e-02   6.961e-01    -0.061
+	KX                1.459e-02   1.459e-02   3.039e-01     0.000
+
+-----------------------------Solution composition------------------------------
+
+	Elements           Molality       Moles
+
+	Br                4.291e-03   4.291e-03
+	Cl                1.857e-02   1.857e-02
+	K                 7.684e-03   7.684e-03
+	Na                1.518e-02   1.518e-02
+
+----------------------------Description of solution----------------------------
+
+                                       pH  =   7.064      Charge balance
+                                       pe  =  12.874      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm,  15°C)  = 2242
+                          Density (g/cm³)  =   1.00032
+                               Volume (L)  =   1.00133
+                        Viscosity (mPa s)  =   1.14723
+                        Activity of water  =   0.999
+                 Ionic strength (mol/kgw)  =   2.286e-02
+                       Mass of water (kg)  =   1.000e+00
+                 Total alkalinity (eq/kg)  =  -3.840e-08
+                         Temperature (°C)  =  14.73
+                           Pressure (atm)  =  1.00
+                  Electrical balance (eq)  =   1.000e-07
+ Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
+                               Iterations  =   2
+                                  Total H  = 1.110124e+02
+                                  Total O  = 5.550622e+01
+
+----------------------------Distribution of species----------------------------
+
+                                               Log       Log       Log    mole V
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
+
+   H+              9.746e-08   8.636e-08    -7.011    -7.064    -0.052      0.00
+   OH-             5.955e-08   5.132e-08    -7.225    -7.290    -0.065     -4.52
+   H2O             5.551e+01   9.992e-01     1.744    -0.000     0.000     18.03
+Br            4.291e-03
+   Br-             4.291e-03   3.686e-03    -2.367    -2.433    -0.066     24.06
+Cl            1.857e-02
+   Cl-             1.857e-02   1.603e-02    -1.731    -1.795    -0.064     17.76
+   HCl             4.970e-10   5.083e-10    -9.304    -9.294     0.010     (0)  
+H(0)          0.000e+00
+   H2              0.000e+00   0.000e+00   -42.981   -42.979     0.002     28.62
+K             7.684e-03
+   K+              7.684e-03   6.627e-03    -2.114    -2.179    -0.064      8.72
+Na            1.518e-02
+   Na+             1.518e-02   1.318e-02    -1.819    -1.880    -0.061     -1.94
+O(0)          2.784e-10
+   O2              1.392e-10   1.399e-10    -9.856    -9.854     0.002     29.48
+
+------------------------------Saturation indices-------------------------------
+
+  Phase               SI** log IAP   log K(287 K,   1 atm)
+
+  H2(g)           -39.91    -42.98   -3.07  H2
+  H2O(g)           -1.78     -0.00    1.78  H2O
+  Halite           -5.24     -3.68    1.56  NaCl
+  O2(g)            -7.04     -9.85   -2.81  O2
+  Sylvite          -4.82     -3.97    0.85  KCl
+
+**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
+  For ideal gases, phi = 1.
+
+Using mix 6.	
+Using exchange 6.	Exchange assemblage after simulation 4.
+
+Mixture 6.	
+
+	  0.000e+00 Solution 5	Solution after simulation 4.                           
+	  1.000e+00 Solution 6	Solution after simulation 4.                           
+	  0.000e+00 Solution 7	Solution after simulation 4.                           
+
+-----------------------------Exchange composition------------------------------
+
+X                4.800e-02 mol
+
+	                               Equiv-    Equivalent      Log 
+	Species             Moles      alents      Fraction     Gamma
+
+	NaX               2.997e-02   2.997e-02   6.243e-01    -0.061
+	KX                1.803e-02   1.803e-02   3.757e-01     0.000
+
+-----------------------------Solution composition------------------------------
+
+	Elements           Molality       Moles
+
+	Br                5.168e-03   5.168e-03
+	Cl                1.747e-02   1.747e-02
+	K                 9.300e-03   9.300e-03
+	Na                1.334e-02   1.334e-02
+
+----------------------------Description of solution----------------------------
+
+                                       pH  =   7.072      Charge balance
+                                       pe  =  13.050      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm,  13°C)  = 2158
+                          Density (g/cm³)  =   1.00061
+                               Volume (L)  =   1.00110
+                        Viscosity (mPa s)  =   1.20503
+                        Activity of water  =   0.999
+                 Ionic strength (mol/kgw)  =   2.264e-02
+                       Mass of water (kg)  =   1.000e+00
+                 Total alkalinity (eq/kg)  =  -4.405e-08
+                         Temperature (°C)  =  12.90
+                           Pressure (atm)  =  1.00
+                  Electrical balance (eq)  =   9.996e-08
+ Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
+                               Iterations  =   2
+                                  Total H  = 1.110124e+02
+                                  Total O  = 5.550622e+01
+
+----------------------------Distribution of species----------------------------
+
+                                               Log       Log       Log    mole V
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
+
+   H+              9.548e-08   8.467e-08    -7.020    -7.072    -0.052      0.00
+   OH-             5.189e-08   4.476e-08    -7.285    -7.349    -0.064     -4.65
+   H2O             5.551e+01   9.992e-01     1.744    -0.000     0.000     18.03
+Br            5.168e-03
+   Br-             5.168e-03   4.444e-03    -2.287    -2.352    -0.066     23.92
+Cl            1.747e-02
+   Cl-             1.747e-02   1.510e-02    -1.758    -1.821    -0.063     17.66
+   HCl             4.643e-10   4.747e-10    -9.333    -9.324     0.010     (0)  
+H(0)          0.000e+00
+   H2              0.000e+00   0.000e+00   -43.343   -43.341     0.002     28.62
+K             9.300e-03
+   K+              9.300e-03   8.028e-03    -2.032    -2.095    -0.064      8.63
+Na            1.334e-02
+   Na+             1.334e-02   1.160e-02    -1.875    -1.936    -0.061     -2.07
+O(0)          3.385e-10
+   O2              1.692e-10   1.701e-10    -9.771    -9.769     0.002     29.28
+
+------------------------------Saturation indices-------------------------------
+
+  Phase               SI** log IAP   log K(286 K,   1 atm)
+
+  H2(g)           -40.28    -43.34   -3.07  H2
+  H2O(g)           -1.83     -0.00    1.83  H2O
+  Halite           -5.32     -3.76    1.56  NaCl
+  O2(g)            -6.98     -9.77   -2.79  O2
+  Sylvite          -4.75     -3.92    0.84  KCl
+
+**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
+  For ideal gases, phi = 1.
+
+Using mix 7.	
+Using exchange 7.	Exchange assemblage after simulation 4.
+
+Mixture 7.	
+
+	  0.000e+00 Solution 6	Solution after simulation 4.                           
+	  1.000e+00 Solution 7	Solution after simulation 4.                           
+	  0.000e+00 Solution 8	Solution after simulation 4.                           
+
+-----------------------------Exchange composition------------------------------
+
+X                4.800e-02 mol
+
+	                               Equiv-    Equivalent      Log 
+	Species             Moles      alents      Fraction     Gamma
+
+	NaX               2.654e-02   2.654e-02   5.530e-01    -0.060
+	KX                2.146e-02   2.146e-02   4.470e-01     0.000
+
+-----------------------------Solution composition------------------------------
+
+	Elements           Molality       Moles
+
+	Br                6.018e-03   6.018e-03
+	Cl                1.642e-02   1.642e-02
+	K                 1.085e-02   1.085e-02
+	Na                1.159e-02   1.159e-02
+
+----------------------------Description of solution----------------------------
+
+                                       pH  =   7.079      Charge balance
+                                       pe  =  13.216      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm,  11°C)  = 2080
+                          Density (g/cm³)  =   1.00084
+                               Volume (L)  =   1.00091
+                        Viscosity (mPa s)  =   1.26331
+                        Activity of water  =   0.999
+                 Ionic strength (mol/kgw)  =   2.244e-02
+                       Mass of water (kg)  =   1.000e+00
+                 Total alkalinity (eq/kg)  =  -4.903e-08
+                         Temperature (°C)  =  11.19
+                           Pressure (atm)  =  1.00
+                  Electrical balance (eq)  =   9.990e-08
+ Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
+                               Iterations  =   2
+                                  Total H  = 1.110124e+02
+                                  Total O  = 5.550622e+01
+
+----------------------------Distribution of species----------------------------
+
+                                               Log       Log       Log    mole V
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
+
+   H+              9.396e-08   8.338e-08    -7.027    -7.079    -0.052      0.00
+   OH-             4.536e-08   3.916e-08    -7.343    -7.407    -0.064     -4.79
+   H2O             5.551e+01   9.992e-01     1.744    -0.000     0.000     18.02
+Br            6.018e-03
+   Br-             6.018e-03   5.179e-03    -2.221    -2.286    -0.065     23.78
+Cl            1.642e-02
+   Cl-             1.642e-02   1.420e-02    -1.785    -1.848    -0.063     17.55
+   HCl             4.348e-10   4.445e-10    -9.362    -9.352     0.010     (0)  
+H(0)          0.000e+00
+   H2              0.000e+00   0.000e+00   -43.679   -43.677     0.002     28.62
+K             1.085e-02
+   K+              1.085e-02   9.372e-03    -1.965    -2.028    -0.063      8.55
+Na            1.159e-02
+   Na+             1.159e-02   1.009e-02    -1.936    -1.996    -0.060     -2.21
+O(0)          3.976e-10
+   O2              1.988e-10   1.998e-10    -9.702    -9.699     0.002     29.09
+
+------------------------------Saturation indices-------------------------------
+
+  Phase               SI** log IAP   log K(284 K,   1 atm)
+
+  H2(g)           -40.62    -43.68   -3.06  H2
+  H2O(g)           -1.88     -0.00    1.88  H2O
+  Halite           -5.40     -3.84    1.56  NaCl
+  O2(g)            -6.92     -9.70   -2.78  O2
+  Sylvite          -4.70     -3.88    0.83  KCl
+
+**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
+  For ideal gases, phi = 1.
+
+Using mix 8.	
+Using exchange 8.	Exchange assemblage after simulation 4.
+
+Mixture 8.	
+
+	  0.000e+00 Solution 7	Solution after simulation 4.                           
+	  1.000e+00 Solution 8	Solution after simulation 4.                           
+	  0.000e+00 Solution 9	Solution after simulation 4.                           
+
+-----------------------------Exchange composition------------------------------
+
+X                4.800e-02 mol
+
+	                               Equiv-    Equivalent      Log 
+	Species             Moles      alents      Fraction     Gamma
+
+	KX                2.480e-02   2.480e-02   5.167e-01     0.000
+	NaX               2.320e-02   2.320e-02   4.833e-01    -0.060
+
+-----------------------------Solution composition------------------------------
+
+	Elements           Molality       Moles
+
+	Br                6.839e-03   6.839e-03
+	Cl                1.542e-02   1.542e-02
+	K                 1.231e-02   1.231e-02
+	Na                9.954e-03   9.954e-03
+
+----------------------------Description of solution----------------------------
+
+                                       pH  =   7.084      Charge balance
+                                       pe  =  13.370      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm,  10°C)  = 2011
+                          Density (g/cm³)  =   1.00102
+                               Volume (L)  =   1.00078
+                        Viscosity (mPa s)  =   1.32113
+                        Activity of water  =   0.999
+                 Ionic strength (mol/kgw)  =   2.226e-02
+                       Mass of water (kg)  =   1.000e+00
+                 Total alkalinity (eq/kg)  =  -5.337e-08
+                         Temperature (°C)  =   9.62
+                           Pressure (atm)  =  1.00
+                  Electrical balance (eq)  =   9.984e-08
+ Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
+                               Iterations  =   2
+                                  Total H  = 1.110124e+02
+                                  Total O  = 5.550622e+01
+
+----------------------------Distribution of species----------------------------
+
+                                               Log       Log       Log    mole V
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
+
+   H+              9.284e-08   8.243e-08    -7.032    -7.084    -0.052      0.00
+   OH-             3.987e-08   3.446e-08    -7.399    -7.463    -0.063     -4.93
+   H2O             5.551e+01   9.992e-01     1.744    -0.000     0.000     18.02
+Br            6.839e-03
+   Br-             6.839e-03   5.891e-03    -2.165    -2.230    -0.065     23.63
+Cl            1.542e-02
+   Cl-             1.542e-02   1.335e-02    -1.812    -1.875    -0.063     17.44
+   HCl             4.081e-10   4.171e-10    -9.389    -9.380     0.009     (0)  
+H(0)          0.000e+00
+   H2              0.000e+00   0.000e+00   -43.990   -43.988     0.002     28.63
+K             1.231e-02
+   K+              1.231e-02   1.064e-02    -1.910    -1.973    -0.063      8.46
+Na            9.954e-03
+   Na+             9.954e-03   8.668e-03    -2.002    -2.062    -0.060     -2.34
+O(0)          4.554e-10
+   O2              2.277e-10   2.289e-10    -9.643    -9.640     0.002     28.90
+
+------------------------------Saturation indices-------------------------------
+
+  Phase               SI** log IAP   log K(282 K,   1 atm)
+
+  H2(g)           -40.93    -43.99   -3.05  H2
+  H2O(g)           -1.92     -0.00    1.92  H2O
+  Halite           -5.49     -3.94    1.56  NaCl
+  O2(g)            -6.88     -9.64   -2.76  O2
+  Sylvite          -4.67     -3.85    0.82  KCl
+
+**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
+  For ideal gases, phi = 1.
+
+Using mix 9.	
+Using exchange 9.	Exchange assemblage after simulation 4.
+
+Mixture 9.	
+
+	  0.000e+00 Solution 8	Solution after simulation 4.                           
+	  1.000e+00 Solution 9	Solution after simulation 4.                           
+	  0.000e+00 Solution 10	Solution after simulation 4.                           
+
+-----------------------------Exchange composition------------------------------
+
+X                4.800e-02 mol
+
+	                               Equiv-    Equivalent      Log 
+	Species             Moles      alents      Fraction     Gamma
+
+	KX                2.801e-02   2.801e-02   5.836e-01     0.000
+	NaX               1.999e-02   1.999e-02   4.164e-01    -0.060
+
+-----------------------------Solution composition------------------------------
+
+	Elements           Molality       Moles
+
+	Br                7.634e-03   7.634e-03
+	Cl                1.448e-02   1.448e-02
+	K                 1.367e-02   1.367e-02
+	Na                8.441e-03   8.441e-03
+
+----------------------------Description of solution----------------------------
+
+                                       pH  =   7.087      Charge balance
+                                       pe  =  13.512      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm,   8°C)  = 1949
+                          Density (g/cm³)  =   1.00116
+                               Volume (L)  =   1.00069
+                        Viscosity (mPa s)  =   1.37753
+                        Activity of water  =   0.999
+                 Ionic strength (mol/kgw)  =   2.211e-02
+                       Mass of water (kg)  =   1.000e+00
+                 Total alkalinity (eq/kg)  =  -5.712e-08
+                         Temperature (°C)  =   8.18
+                           Pressure (atm)  =  1.00
+                  Electrical balance (eq)  =   9.978e-08
+ Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
+                               Iterations  =   2
+                                  Total H  = 1.110124e+02
+                                  Total O  = 5.550622e+01
+
+----------------------------Distribution of species----------------------------
+
+                                               Log       Log       Log    mole V
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
+
+   H+              9.205e-08   8.177e-08    -7.036    -7.087    -0.051      0.00
+   OH-             3.531e-08   3.053e-08    -7.452    -7.515    -0.063     -5.06
+   H2O             5.551e+01   9.992e-01     1.744    -0.000     0.000     18.02
+Br            7.634e-03
+   Br-             7.634e-03   6.581e-03    -2.117    -2.182    -0.064     23.49
+Cl            1.448e-02
+   Cl-             1.448e-02   1.254e-02    -1.839    -1.902    -0.062     17.33
+   HCl             3.837e-10   3.921e-10    -9.416    -9.407     0.009     (0)  
+H(0)          0.000e+00
+   H2              0.000e+00   0.000e+00   -44.274   -44.272     0.002     28.63
+K             1.367e-02
+   K+              1.367e-02   1.183e-02    -1.864    -1.927    -0.063      8.38
+Na            8.441e-03
+   Na+             8.441e-03   7.355e-03    -2.074    -2.133    -0.060     -2.47
+O(0)          5.119e-10
+   O2              2.560e-10   2.573e-10    -9.592    -9.590     0.002     28.72
+
+------------------------------Saturation indices-------------------------------
+
+  Phase               SI** log IAP   log K(281 K,   1 atm)
+
+  H2(g)           -41.22    -44.27   -3.05  H2
+  H2O(g)           -1.96     -0.00    1.96  H2O
+  Halite           -5.59     -4.04    1.56  NaCl
+  O2(g)            -6.84     -9.59   -2.75  O2
+  Sylvite          -4.64     -3.83    0.81  KCl
+
+**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
+  For ideal gases, phi = 1.
+
+Using mix 10.	
+Using exchange 10.	Exchange assemblage after simulation 4.
+
+Mixture 10.	
+
+	  0.000e+00 Solution 9	Solution after simulation 4.                           
+	  1.000e+00 Solution 10	Solution after simulation 4.                           
+	  0.000e+00 Solution 11	Solution after simulation 4.                           
+
+-----------------------------Exchange composition------------------------------
+
+X                4.800e-02 mol
+
+	                               Equiv-    Equivalent      Log 
+	Species             Moles      alents      Fraction     Gamma
+
+	KX                3.103e-02   3.103e-02   6.465e-01     0.000
+	NaX               1.697e-02   1.697e-02   3.535e-01    -0.060
+
+-----------------------------Solution composition------------------------------
+
+	Elements           Molality       Moles
+
+	Br                8.403e-03   8.403e-03
+	Cl                1.359e-02   1.359e-02
+	K                 1.493e-02   1.493e-02
+	Na                7.066e-03   7.066e-03
+
+----------------------------Description of solution----------------------------
+
+                                       pH  =   7.090      Charge balance
+                                       pe  =  13.641      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm,   7°C)  = 1895
+                          Density (g/cm³)  =   1.00127
+                               Volume (L)  =   1.00063
+                        Viscosity (mPa s)  =   1.43158
+                        Activity of water  =   0.999
+                 Ionic strength (mol/kgw)  =   2.199e-02
+                       Mass of water (kg)  =   1.000e+00
+                 Total alkalinity (eq/kg)  =  -6.032e-08
+                         Temperature (°C)  =   6.89
+                           Pressure (atm)  =  1.00
+                  Electrical balance (eq)  =   9.972e-08
+ Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
+                               Iterations  =   2
+                                  Total H  = 1.110124e+02
+                                  Total O  = 5.550622e+01
+
+----------------------------Distribution of species----------------------------
+
+                                               Log       Log       Log    mole V
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
+
+   H+              9.151e-08   8.132e-08    -7.039    -7.090    -0.051      0.00
+   OH-             3.155e-08   2.730e-08    -7.501    -7.564    -0.063     -5.19
+   H2O             5.551e+01   9.993e-01     1.744    -0.000     0.000     18.02
+Br            8.403e-03
+   Br-             8.403e-03   7.248e-03    -2.076    -2.140    -0.064     23.36
+Cl            1.359e-02
+   Cl-             1.359e-02   1.178e-02    -1.867    -1.929    -0.062     17.23
+   HCl             3.613e-10   3.692e-10    -9.442    -9.433     0.009     (0)  
+H(0)          0.000e+00
+   H2              0.000e+00   0.000e+00   -44.531   -44.528     0.002     28.63
+K             1.493e-02
+   K+              1.493e-02   1.292e-02    -1.826    -1.889    -0.063      8.31
+Na            7.066e-03
+   Na+             7.066e-03   6.160e-03    -2.151    -2.210    -0.060     -2.59
+O(0)          5.669e-10
+   O2              2.835e-10   2.849e-10    -9.548    -9.545     0.002     28.55
+
+------------------------------Saturation indices-------------------------------
+
+  Phase               SI** log IAP   log K(280 K,   1 atm)
+
+  H2(g)           -41.49    -44.53   -3.04  H2
+  H2O(g)           -2.00     -0.00    2.00  H2O
+  Halite           -5.69     -4.14    1.55  NaCl
+  O2(g)            -6.81     -9.55   -2.73  O2
+  Sylvite          -4.62     -3.82    0.80  KCl
+
+**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
+  For ideal gases, phi = 1.
+
+Using mix 11.	
+Using exchange 11.	Exchange assemblage after simulation 4.
+
+Mixture 11.	
+
+	  0.000e+00 Solution 10	Solution after simulation 4.                           
+	  1.000e+00 Solution 11	Solution after simulation 4.                           
+	  0.000e+00 Solution 12	Solution after simulation 4.                           
+
+-----------------------------Exchange composition------------------------------
+
+X                4.800e-02 mol
+
+	                               Equiv-    Equivalent      Log 
+	Species             Moles      alents      Fraction     Gamma
+
+	KX                3.381e-02   3.381e-02   7.045e-01     0.000
+	NaX               1.419e-02   1.419e-02   2.955e-01    -0.059
+
+-----------------------------Solution composition------------------------------
+
+	Elements           Molality       Moles
+
+	Br                9.147e-03   9.147e-03
+	Cl                1.275e-02   1.275e-02
+	K                 1.606e-02   1.606e-02
+	Na                5.837e-03   5.837e-03
+
+----------------------------Description of solution----------------------------
+
+                                       pH  =   7.091      Charge balance
+                                       pe  =  13.757      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm,   6°C)  = 1849
+                          Density (g/cm³)  =   1.00134
+                               Volume (L)  =   1.00060
+                        Viscosity (mPa s)  =   1.48246
+                        Activity of water  =   0.999
+                 Ionic strength (mol/kgw)  =   2.190e-02
+                       Mass of water (kg)  =   1.000e+00
+                 Total alkalinity (eq/kg)  =  -6.302e-08
+                         Temperature (°C)  =   5.75
+                           Pressure (atm)  =  1.00
+                  Electrical balance (eq)  =   9.967e-08
+ Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
+                               Iterations  =   2
+                                  Total H  = 1.110124e+02
+                                  Total O  = 5.550622e+01
+
+----------------------------Distribution of species----------------------------
+
+                                               Log       Log       Log    mole V
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
+
+   H+              9.115e-08   8.104e-08    -7.040    -7.091    -0.051      0.00
+   OH-             2.847e-08   2.465e-08    -7.546    -7.608    -0.063     -5.32
+   H2O             5.551e+01   9.993e-01     1.744    -0.000     0.000     18.02
+Br            9.147e-03
+   Br-             9.147e-03   7.894e-03    -2.039    -2.103    -0.064     23.23
+Cl            1.275e-02
+   Cl-             1.275e-02   1.106e-02    -1.894    -1.956    -0.062     17.13
+   HCl             3.405e-10   3.478e-10    -9.468    -9.459     0.009     (0)  
+H(0)          0.000e+00
+   H2              0.000e+00   0.000e+00   -44.760   -44.758     0.002     28.63
+K             1.606e-02
+   K+              1.606e-02   1.391e-02    -1.794    -1.857    -0.062      8.24
+Na            5.837e-03
+   Na+             5.837e-03   5.091e-03    -2.234    -2.293    -0.059     -2.70
+O(0)          6.202e-10
+   O2              3.101e-10   3.116e-10    -9.509    -9.506     0.002     28.39
+
+------------------------------Saturation indices-------------------------------
+
+  Phase               SI** log IAP   log K(278 K,   1 atm)
+
+  H2(g)           -41.72    -44.76   -3.04  H2
+  H2O(g)           -2.04     -0.00    2.03  H2O
+  Halite           -5.80     -4.25    1.55  NaCl
+  O2(g)            -6.78     -9.51   -2.72  O2
+  Sylvite          -4.61     -3.81    0.80  KCl
+
+**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
+  For ideal gases, phi = 1.
+
+Using mix 12.	
+Using exchange 12.	Exchange assemblage after simulation 4.
+
+Mixture 12.	
+
+	  0.000e+00 Solution 11	Solution after simulation 4.                           
+	  1.000e+00 Solution 12	Solution after simulation 4.                           
+	  0.000e+00 Solution 13	Solution after simulation 4.                           
+
+-----------------------------Exchange composition------------------------------
+
+X                4.800e-02 mol
+
+	                               Equiv-    Equivalent      Log 
+	Species             Moles      alents      Fraction     Gamma
+
+	KX                3.632e-02   3.632e-02   7.567e-01     0.000
+	NaX               1.168e-02   1.168e-02   2.433e-01    -0.059
+
+-----------------------------Solution composition------------------------------
+
+	Elements           Molality       Moles
+
+	Br                9.867e-03   9.867e-03
+	Cl                1.197e-02   1.197e-02
+	K                 1.708e-02   1.708e-02
+	Na                4.758e-03   4.758e-03
+
+----------------------------Description of solution----------------------------
+
+                                       pH  =   7.092      Charge balance
+                                       pe  =  13.860      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm,   5°C)  = 1809
+                          Density (g/cm³)  =   1.00140
+                               Volume (L)  =   1.00059
+                        Viscosity (mPa s)  =   1.52948
+                        Activity of water  =   0.999
+                 Ionic strength (mol/kgw)  =   2.183e-02
+                       Mass of water (kg)  =   1.000e+00
+                 Total alkalinity (eq/kg)  =  -6.529e-08
+                         Temperature (°C)  =   4.75
+                           Pressure (atm)  =  1.00
+                  Electrical balance (eq)  =   9.963e-08
+ Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
+                               Iterations  =   2
+                                  Total H  = 1.110124e+02
+                                  Total O  = 5.550622e+01
+
+----------------------------Distribution of species----------------------------
+
+                                               Log       Log       Log    mole V
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
+
+   H+              9.094e-08   8.087e-08    -7.041    -7.092    -0.051      0.00
+   OH-             2.597e-08   2.249e-08    -7.585    -7.648    -0.062     -5.43
+   H2O             5.551e+01   9.993e-01     1.744    -0.000     0.000     18.02
+Br            9.867e-03
+   Br-             9.867e-03   8.519e-03    -2.006    -2.070    -0.064     23.12
+Cl            1.197e-02
+   Cl-             1.197e-02   1.038e-02    -1.922    -1.984    -0.062     17.03
+   HCl             3.210e-10   3.279e-10    -9.494    -9.484     0.009     (0)  
+H(0)          0.000e+00
+   H2              0.000e+00   0.000e+00   -44.963   -44.961     0.002     28.64
+K             1.708e-02
+   K+              1.708e-02   1.480e-02    -1.768    -1.830    -0.062      8.17
+Na            4.758e-03
+   Na+             4.758e-03   4.152e-03    -2.323    -2.382    -0.059     -2.80
+O(0)          6.716e-10
+   O2              3.358e-10   3.375e-10    -9.474    -9.472     0.002     28.25
+
+------------------------------Saturation indices-------------------------------
+
+  Phase               SI** log IAP   log K(277 K,   1 atm)
+
+  H2(g)           -41.93    -44.96   -3.03  H2
+  H2O(g)           -2.07     -0.00    2.06  H2O
+  Halite           -5.92     -4.37    1.55  NaCl
+  O2(g)            -6.76     -9.47   -2.71  O2
+  Sylvite          -4.61     -3.81    0.79  KCl
+
+**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
+  For ideal gases, phi = 1.
+
+Using mix 13.	
+Using exchange 13.	Exchange assemblage after simulation 4.
+
+Mixture 13.	
+
+	  0.000e+00 Solution 12	Solution after simulation 4.                           
+	  1.000e+00 Solution 13	Solution after simulation 4.                           
+	  0.000e+00 Solution 14	Solution after simulation 4.                           
+
+-----------------------------Exchange composition------------------------------
+
+X                4.800e-02 mol
+
+	                               Equiv-    Equivalent      Log 
+	Species             Moles      alents      Fraction     Gamma
+
+	KX                3.853e-02   3.853e-02   8.028e-01     0.000
+	NaX               9.468e-03   9.468e-03   1.972e-01    -0.059
+
+-----------------------------Solution composition------------------------------
+
+	Elements           Molality       Moles
+
+	Br                1.056e-02   1.056e-02
+	Cl                1.123e-02   1.123e-02
+	K                 1.797e-02   1.797e-02
+	Na                3.828e-03   3.828e-03
+
+----------------------------Description of solution----------------------------
+
+                                       pH  =   7.093      Charge balance
+                                       pe  =  13.950      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm,   4°C)  = 1777
+                          Density (g/cm³)  =   1.00144
+                               Volume (L)  =   1.00060
+                        Viscosity (mPa s)  =   1.57214
+                        Activity of water  =   0.999
+                 Ionic strength (mol/kgw)  =   2.180e-02
+                       Mass of water (kg)  =   1.000e+00
+                 Total alkalinity (eq/kg)  =  -6.717e-08
+                         Temperature (°C)  =   3.88
+                           Pressure (atm)  =  1.00
+                  Electrical balance (eq)  =   9.960e-08
+ Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
+                               Iterations  =   2
+                                  Total H  = 1.110124e+02
+                                  Total O  = 5.550622e+01
+
+----------------------------Distribution of species----------------------------
+
+                                               Log       Log       Log    mole V
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
+
+   H+              9.082e-08   8.078e-08    -7.042    -7.093    -0.051      0.00
+   OH-             2.395e-08   2.075e-08    -7.621    -7.683    -0.062     -5.54
+   H2O             5.551e+01   9.993e-01     1.744    -0.000     0.000     18.02
+Br            1.056e-02
+   Br-             1.056e-02   9.123e-03    -1.976    -2.040    -0.064     23.01
+Cl            1.123e-02
+   Cl-             1.123e-02   9.746e-03    -1.950    -2.011    -0.062     16.95
+   HCl             3.027e-10   3.092e-10    -9.519    -9.510     0.009     (0)  
+H(0)          0.000e+00
+   H2              0.000e+00   0.000e+00   -45.140   -45.138     0.002     28.64
+K             1.797e-02
+   K+              1.797e-02   1.558e-02    -1.745    -1.808    -0.062      8.12
+Na            3.828e-03
+   Na+             3.828e-03   3.340e-03    -2.417    -2.476    -0.059     -2.90
+O(0)          7.211e-10
+   O2              3.605e-10   3.623e-10    -9.443    -9.441     0.002     28.12
+
+------------------------------Saturation indices-------------------------------
+
+  Phase               SI** log IAP   log K(277 K,   1 atm)
+
+  H2(g)           -42.11    -45.14   -3.03  H2
+  H2O(g)           -2.09     -0.00    2.09  H2O
+  Halite           -6.04     -4.49    1.55  NaCl
+  O2(g)            -6.74     -9.44   -2.70  O2
+  Sylvite          -4.61     -3.82    0.79  KCl
+
+**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
+  For ideal gases, phi = 1.
+
+Using mix 14.	
+Using exchange 14.	Exchange assemblage after simulation 4.
+
+Mixture 14.	
+
+	  0.000e+00 Solution 13	Solution after simulation 4.                           
+	  1.000e+00 Solution 14	Solution after simulation 4.                           
+	  0.000e+00 Solution 15	Solution after simulation 4.                           
+
+-----------------------------Exchange composition------------------------------
+
+X                4.800e-02 mol
+
+	                               Equiv-    Equivalent      Log 
+	Species             Moles      alents      Fraction     Gamma
+
+	KX                4.044e-02   4.044e-02   8.425e-01     0.000
+	NaX               7.559e-03   7.559e-03   1.575e-01    -0.059
+
+-----------------------------Solution composition------------------------------
+
+	Elements           Molality       Moles
+
+	Br                1.124e-02   1.124e-02
+	Cl                1.055e-02   1.055e-02
+	K                 1.875e-02   1.875e-02
+	Na                3.038e-03   3.038e-03
+
+----------------------------Description of solution----------------------------
+
+                                       pH  =   7.093      Charge balance
+                                       pe  =  14.028      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm,   3°C)  = 1750
+                          Density (g/cm³)  =   1.00146
+                               Volume (L)  =   1.00061
+                        Viscosity (mPa s)  =   1.61015
+                        Activity of water  =   0.999
+                 Ionic strength (mol/kgw)  =   2.178e-02
+                       Mass of water (kg)  =   1.000e+00
+                 Total alkalinity (eq/kg)  =  -6.871e-08
+                         Temperature (°C)  =   3.14
+                           Pressure (atm)  =  1.00
+                  Electrical balance (eq)  =   9.957e-08
+ Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
+                               Iterations  =   2
+                                  Total H  = 1.110124e+02
+                                  Total O  = 5.550622e+01
+
+----------------------------Distribution of species----------------------------
+
+                                               Log       Log       Log    mole V
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
+
+   H+              9.075e-08   8.073e-08    -7.042    -7.093    -0.051      0.00
+   OH-             2.233e-08   1.935e-08    -7.651    -7.713    -0.062     -5.63
+   H2O             5.551e+01   9.993e-01     1.744    -0.000     0.000     18.02
+Br            1.124e-02
+   Br-             1.124e-02   9.706e-03    -1.949    -2.013    -0.064     22.92
+Cl            1.055e-02
+   Cl-             1.055e-02   9.153e-03    -1.977    -2.038    -0.062     16.88
+   HCl             2.854e-10   2.916e-10    -9.545    -9.535     0.009     (0)  
+H(0)          0.000e+00
+   H2              0.000e+00   0.000e+00   -45.293   -45.290     0.002     28.64
+K             1.875e-02
+   K+              1.875e-02   1.625e-02    -1.727    -1.789    -0.062      8.07
+Na            3.038e-03
+   Na+             3.038e-03   2.652e-03    -2.517    -2.576    -0.059     -2.98
+O(0)          7.684e-10
+   O2              3.842e-10   3.861e-10    -9.415    -9.413     0.002     28.01
+
+------------------------------Saturation indices-------------------------------
+
+  Phase               SI** log IAP   log K(276 K,   1 atm)
+
+  H2(g)           -42.26    -45.29   -3.03  H2
+  H2O(g)           -2.11     -0.00    2.11  H2O
+  Halite           -6.17     -4.61    1.55  NaCl
+  O2(g)            -6.72     -9.41   -2.69  O2
+  Sylvite          -4.61     -3.83    0.78  KCl
+
+**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
+  For ideal gases, phi = 1.
+
+Using mix 15.	
+Using exchange 15.	Exchange assemblage after simulation 4.
+
+Mixture 15.	
+
+	  0.000e+00 Solution 14	Solution after simulation 4.                           
+	  1.000e+00 Solution 15	Solution after simulation 4.                           
+	  0.000e+00 Solution 16	Solution after simulation 4.                           
+
+-----------------------------Exchange composition------------------------------
+
+X                4.800e-02 mol
+
+	                               Equiv-    Equivalent      Log 
+	Species             Moles      alents      Fraction     Gamma
+
+	KX                4.205e-02   4.205e-02   8.761e-01     0.000
+	NaX               5.947e-03   5.947e-03   1.239e-01    -0.059
+
+-----------------------------Solution composition------------------------------
+
+	Elements           Molality       Moles
+
+	Br                1.188e-02   1.188e-02
+	Cl                9.910e-03   9.910e-03
+	K                 1.941e-02   1.941e-02
+	Na                2.380e-03   2.380e-03
+
+----------------------------Description of solution----------------------------
+
+                                       pH  =   7.093      Charge balance
+                                       pe  =  14.095      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm,   3°C)  = 1729
+                          Density (g/cm³)  =   1.00148
+                               Volume (L)  =   1.00063
+                        Viscosity (mPa s)  =   1.64339
+                        Activity of water  =   0.999
+                 Ionic strength (mol/kgw)  =   2.179e-02
+                       Mass of water (kg)  =   1.000e+00
+                 Total alkalinity (eq/kg)  =  -6.996e-08
+                         Temperature (°C)  =   2.51
+                           Pressure (atm)  =  1.00
+                  Electrical balance (eq)  =   9.955e-08
+ Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
+                               Iterations  =   2
+                                  Total H  = 1.110124e+02
+                                  Total O  = 5.550622e+01
+
+----------------------------Distribution of species----------------------------
+
+                                               Log       Log       Log    mole V
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
+
+   H+              9.072e-08   8.071e-08    -7.042    -7.093    -0.051      0.00
+   OH-             2.103e-08   1.822e-08    -7.677    -7.739    -0.062     -5.71
+   H2O             5.551e+01   9.993e-01     1.744    -0.000     0.000     18.02
+Br            1.188e-02
+   Br-             1.188e-02   1.027e-02    -1.925    -1.989    -0.064     22.84
+Cl            9.910e-03
+   Cl-             9.910e-03   8.601e-03    -2.004    -2.065    -0.062     16.81
+   HCl             2.691e-10   2.750e-10    -9.570    -9.561     0.009     (0)  
+H(0)          0.000e+00
+   H2              0.000e+00   0.000e+00   -45.423   -45.421     0.002     28.64
+K             1.941e-02
+   K+              1.941e-02   1.683e-02    -1.712    -1.774    -0.062      8.02
+Na            2.380e-03
+   Na+             2.380e-03   2.078e-03    -2.623    -2.682    -0.059     -3.05
+O(0)          8.135e-10
+   O2              4.068e-10   4.088e-10    -9.391    -9.388     0.002     27.91
+
+------------------------------Saturation indices-------------------------------
+
+  Phase               SI** log IAP   log K(275 K,   1 atm)
+
+  H2(g)           -42.40    -45.42   -3.02  H2
+  H2O(g)           -2.13     -0.00    2.13  H2O
+  Halite           -6.30     -4.75    1.55  NaCl
+  O2(g)            -6.70     -9.39   -2.69  O2
+  Sylvite          -4.62     -3.84    0.78  KCl
+
+**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
+  For ideal gases, phi = 1.
+
+Using mix 16.	
+Using exchange 16.	Exchange assemblage after simulation 4.
+
+Mixture 16.	
+
+	  0.000e+00 Solution 15	Solution after simulation 4.                           
+	  1.000e+00 Solution 16	Solution after simulation 4.                           
+	  0.000e+00 Solution 17	Solution after simulation 4.                           
+
+-----------------------------Exchange composition------------------------------
+
+X                4.800e-02 mol
+
+	                               Equiv-    Equivalent      Log 
+	Species             Moles      alents      Fraction     Gamma
+
+	KX                4.339e-02   4.339e-02   9.039e-01     0.000
+	NaX               4.611e-03   4.611e-03   9.606e-02    -0.059
+
+-----------------------------Solution composition------------------------------
+
+	Elements           Molality       Moles
+
+	Br                1.250e-02   1.250e-02
+	Cl                9.317e-03   9.317e-03
+	K                 1.998e-02   1.998e-02
+	Na                1.841e-03   1.841e-03
+
+----------------------------Description of solution----------------------------
+
+                                       pH  =   7.093      Charge balance
+                                       pe  =  14.151      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm,   2°C)  = 1713
+                          Density (g/cm³)  =   1.00150
+                               Volume (L)  =   1.00065
+                        Viscosity (mPa s)  =   1.67196
+                        Activity of water  =   0.999
+                 Ionic strength (mol/kgw)  =   2.182e-02
+                       Mass of water (kg)  =   1.000e+00
+                 Total alkalinity (eq/kg)  =  -7.097e-08
+                         Temperature (°C)  =   1.99
+                           Pressure (atm)  =  1.00
+                  Electrical balance (eq)  =   9.953e-08
+ Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
+                               Iterations  =   2
+                                  Total H  = 1.110124e+02
+                                  Total O  = 5.550622e+01
+
+----------------------------Distribution of species----------------------------
+
+                                               Log       Log       Log    mole V
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
+
+   H+              9.071e-08   8.071e-08    -7.042    -7.093    -0.051      0.00
+   OH-             2.000e-08   1.733e-08    -7.699    -7.761    -0.062     -5.78
+   H2O             5.551e+01   9.993e-01     1.744    -0.000     0.000     18.02
+Br            1.250e-02
+   Br-             1.250e-02   1.080e-02    -1.903    -1.966    -0.064     22.77
+Cl            9.317e-03
+   Cl-             9.317e-03   8.086e-03    -2.031    -2.092    -0.062     16.76
+   HCl             2.538e-10   2.593e-10    -9.595    -9.586     0.009     (0)  
+H(0)          0.000e+00
+   H2              0.000e+00   0.000e+00   -45.533   -45.531     0.002     28.64
+K             1.998e-02
+   K+              1.998e-02   1.733e-02    -1.699    -1.761    -0.062      7.98
+Na            1.841e-03
+   Na+             1.841e-03   1.607e-03    -2.735    -2.794    -0.059     -3.11
+O(0)          8.563e-10
+   O2              4.282e-10   4.303e-10    -9.368    -9.366     0.002     27.83
+
+------------------------------Saturation indices-------------------------------
+
+  Phase               SI** log IAP   log K(275 K,   1 atm)
+
+  H2(g)           -42.51    -45.53   -3.02  H2
+  H2O(g)           -2.15     -0.00    2.15  H2O
+  Halite           -6.44     -4.89    1.55  NaCl
+  O2(g)            -6.68     -9.37   -2.68  O2
+  Sylvite          -4.63     -3.85    0.78  KCl
+
+**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
+  For ideal gases, phi = 1.
+
+Using mix 17.	
+Using exchange 17.	Exchange assemblage after simulation 4.
+
+Mixture 17.	
+
+	  0.000e+00 Solution 16	Solution after simulation 4.                           
+	  1.000e+00 Solution 17	Solution after simulation 4.                           
+	  0.000e+00 Solution 18	Solution after simulation 4.                           
+
+-----------------------------Exchange composition------------------------------
+
+X                4.800e-02 mol
+
+	                               Equiv-    Equivalent      Log 
+	Species             Moles      alents      Fraction     Gamma
+
+	KX                4.447e-02   4.447e-02   9.265e-01     0.000
+	NaX               3.526e-03   3.526e-03   7.346e-02    -0.059
+
+-----------------------------Solution composition------------------------------
+
+	Elements           Molality       Moles
+
+	Br                1.310e-02   1.310e-02
+	Cl                8.768e-03   8.768e-03
+	K                 2.046e-02   2.046e-02
+	Na                1.406e-03   1.406e-03
+
+----------------------------Description of solution----------------------------
+
+                                       pH  =   7.093      Charge balance
+                                       pe  =  14.198      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm,   2°C)  = 1700
+                          Density (g/cm³)  =   1.00151
+                               Volume (L)  =   1.00068
+                        Viscosity (mPa s)  =   1.69610
+                        Activity of water  =   0.999
+                 Ionic strength (mol/kgw)  =   2.186e-02
+                       Mass of water (kg)  =   1.000e+00
+                 Total alkalinity (eq/kg)  =  -7.177e-08
+                         Temperature (°C)  =   1.56
+                           Pressure (atm)  =  1.00
+                  Electrical balance (eq)  =   9.951e-08
+ Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
+                               Iterations  =   2
+                                  Total H  = 1.110124e+02
+                                  Total O  = 5.550622e+01
+
+----------------------------Distribution of species----------------------------
+
+                                               Log       Log       Log    mole V
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
+
+   H+              9.071e-08   8.070e-08    -7.042    -7.093    -0.051      0.00
+   OH-             1.918e-08   1.662e-08    -7.717    -7.779    -0.062     -5.83
+   H2O             5.551e+01   9.993e-01     1.744    -0.000     0.000     18.02
+Br            1.310e-02
+   Br-             1.310e-02   1.131e-02    -1.883    -1.946    -0.064     22.71
+Cl            8.768e-03
+   Cl-             8.768e-03   7.609e-03    -2.057    -2.119    -0.062     16.71
+   HCl             2.395e-10   2.447e-10    -9.621    -9.611     0.009     (0)  
+H(0)          0.000e+00
+   H2              0.000e+00   0.000e+00   -45.625   -45.622     0.002     28.64
+K             2.046e-02
+   K+              2.046e-02   1.774e-02    -1.689    -1.751    -0.062      7.95
+Na            1.406e-03
+   Na+             1.406e-03   1.228e-03    -2.852    -2.911    -0.059     -3.16
+O(0)          8.967e-10
+   O2              4.484e-10   4.506e-10    -9.348    -9.346     0.002     27.75
+
+------------------------------Saturation indices-------------------------------
+
+  Phase               SI** log IAP   log K(274 K,   1 atm)
+
+  H2(g)           -42.60    -45.62   -3.02  H2
+  H2O(g)           -2.16     -0.00    2.16  H2O
+  Halite           -6.58     -5.03    1.55  NaCl
+  O2(g)            -6.67     -9.35   -2.68  O2
+  Sylvite          -4.64     -3.87    0.77  KCl
+
+**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
+  For ideal gases, phi = 1.
+
+Using mix 18.	
+Using exchange 18.	Exchange assemblage after simulation 4.
+
+Mixture 18.	
+
+	  0.000e+00 Solution 17	Solution after simulation 4.                           
+	  1.000e+00 Solution 18	Solution after simulation 4.                           
+	  0.000e+00 Solution 19	Solution after simulation 4.                           
+
+-----------------------------Exchange composition------------------------------
+
+X                4.800e-02 mol
+
+	                               Equiv-    Equivalent      Log 
+	Species             Moles      alents      Fraction     Gamma
+
+	KX                4.534e-02   4.534e-02   9.446e-01     0.000
+	NaX               2.661e-03   2.661e-03   5.543e-02    -0.059
+
+-----------------------------Solution composition------------------------------
+
+	Elements           Molality       Moles
+
+	Br                1.366e-02   1.366e-02
+	Cl                8.260e-03   8.260e-03
+	K                 2.086e-02   2.086e-02
+	Na                1.061e-03   1.061e-03
+
+----------------------------Description of solution----------------------------
+
+                                       pH  =   7.093      Charge balance
+                                       pe  =  14.237      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm,   1°C)  = 1692
+                          Density (g/cm³)  =   1.00152
+                               Volume (L)  =   1.00070
+                        Viscosity (mPa s)  =   1.71615
+                        Activity of water  =   0.999
+                 Ionic strength (mol/kgw)  =   2.192e-02
+                       Mass of water (kg)  =   1.000e+00
+                 Total alkalinity (eq/kg)  =  -7.240e-08
+                         Temperature (°C)  =   1.21
+                           Pressure (atm)  =  1.00
+                  Electrical balance (eq)  =   9.949e-08
+ Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
+                               Iterations  =   2
+                                  Total H  = 1.110124e+02
+                                  Total O  = 5.550622e+01
+
+----------------------------Distribution of species----------------------------
+
+                                               Log       Log       Log    mole V
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
+
+   H+              9.072e-08   8.070e-08    -7.042    -7.093    -0.051      0.00
+   OH-             1.854e-08   1.606e-08    -7.732    -7.794    -0.062     -5.88
+   H2O             5.551e+01   9.993e-01     1.744    -0.000     0.000     18.02
+Br            1.366e-02
+   Br-             1.366e-02   1.180e-02    -1.865    -1.928    -0.064     22.66
+Cl            8.260e-03
+   Cl-             8.260e-03   7.167e-03    -2.083    -2.145    -0.062     16.67
+   HCl             2.261e-10   2.310e-10    -9.646    -9.636     0.009     (0)  
+H(0)          0.000e+00
+   H2              0.000e+00   0.000e+00   -45.700   -45.698     0.002     28.64
+K             2.086e-02
+   K+              2.086e-02   1.808e-02    -1.681    -1.743    -0.062      7.93
+Na            1.061e-03
+   Na+             1.061e-03   9.263e-04    -2.974    -3.033    -0.059     -3.20
+O(0)          9.346e-10
+   O2              4.673e-10   4.696e-10    -9.330    -9.328     0.002     27.70
+
+------------------------------Saturation indices-------------------------------
+
+  Phase               SI** log IAP   log K(274 K,   1 atm)
+
+  H2(g)           -42.68    -45.70   -3.02  H2
+  H2O(g)           -2.17     -0.00    2.17  H2O
+  Halite           -6.73     -5.18    1.55  NaCl
+  O2(g)            -6.66     -9.33   -2.67  O2
+  Sylvite          -4.66     -3.89    0.77  KCl
+
+**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
+  For ideal gases, phi = 1.
+
+Using mix 19.	
+Using exchange 19.	Exchange assemblage after simulation 4.
+
+Mixture 19.	
+
+	  0.000e+00 Solution 18	Solution after simulation 4.                           
+	  1.000e+00 Solution 19	Solution after simulation 4.                           
+	  0.000e+00 Solution 20	Solution after simulation 4.                           
+
+-----------------------------Exchange composition------------------------------
+
+X                4.800e-02 mol
+
+	                               Equiv-    Equivalent      Log 
+	Species             Moles      alents      Fraction     Gamma
+
+	KX                4.602e-02   4.602e-02   9.587e-01     0.000
+	NaX               1.982e-03   1.982e-03   4.130e-02    -0.059
+
+-----------------------------Solution composition------------------------------
+
+	Elements           Molality       Moles
+
+	Br                1.419e-02   1.419e-02
+	Cl                7.792e-03   7.792e-03
+	K                 2.119e-02   2.119e-02
+	Na                7.913e-04   7.913e-04
+
+----------------------------Description of solution----------------------------
+
+                                       pH  =   7.093      Charge balance
+                                       pe  =  14.268      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm,   1°C)  = 1686
+                          Density (g/cm³)  =   1.00154
+                               Volume (L)  =   1.00072
+                        Viscosity (mPa s)  =   1.73253
+                        Activity of water  =   0.999
+                 Ionic strength (mol/kgw)  =   2.198e-02
+                       Mass of water (kg)  =   1.000e+00
+                 Total alkalinity (eq/kg)  =  -7.290e-08
+                         Temperature (°C)  =   0.93
+                           Pressure (atm)  =  1.00
+                  Electrical balance (eq)  =   9.948e-08
+ Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
+                               Iterations  =   2
+                                  Total H  = 1.110124e+02
+                                  Total O  = 5.550622e+01
+
+----------------------------Distribution of species----------------------------
+
+                                               Log       Log       Log    mole V
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
+
+   H+              9.072e-08   8.070e-08    -7.042    -7.093    -0.051      0.00
+   OH-             1.804e-08   1.563e-08    -7.744    -7.806    -0.062     -5.92
+   H2O             5.551e+01   9.993e-01     1.744    -0.000     0.000     18.02
+Br            1.419e-02
+   Br-             1.419e-02   1.225e-02    -1.848    -1.912    -0.064     22.62
+Cl            7.792e-03
+   Cl-             7.792e-03   6.761e-03    -2.108    -2.170    -0.062     16.64
+   HCl             2.136e-10   2.183e-10    -9.670    -9.661     0.009     (0)  
+H(0)          0.000e+00
+   H2              0.000e+00   0.000e+00   -45.762   -45.760     0.002     28.64
+K             2.119e-02
+   K+              2.119e-02   1.837e-02    -1.674    -1.736    -0.062      7.90
+Na            7.913e-04
+   Na+             7.913e-04   6.906e-04    -3.102    -3.161    -0.059     -3.23
+O(0)          9.698e-10
+   O2              4.849e-10   4.873e-10    -9.314    -9.312     0.002     27.65
+
+------------------------------Saturation indices-------------------------------
+
+  Phase               SI** log IAP   log K(274 K,   1 atm)
+
+  H2(g)           -42.74    -45.76   -3.02  H2
+  H2O(g)           -2.18     -0.00    2.18  H2O
+  Halite           -6.88     -5.33    1.55  NaCl
+  O2(g)            -6.64     -9.31   -2.67  O2
+  Sylvite          -4.68     -3.91    0.77  KCl
+
+**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
+  For ideal gases, phi = 1.
+
+Using mix 20.	
+Using exchange 20.	Exchange assemblage after simulation 4.
+
+Mixture 20.	
+
+	  0.000e+00 Solution 19	Solution after simulation 4.                           
+	  1.000e+00 Solution 20	Solution after simulation 4.                           
+	  0.000e+00 Solution 21	Solution after simulation 4.                           
+
+-----------------------------Exchange composition------------------------------
+
+X                4.800e-02 mol
+
+	                               Equiv-    Equivalent      Log 
+	Species             Moles      alents      Fraction     Gamma
+
+	KX                4.654e-02   4.654e-02   9.696e-01     0.000
+	NaX               1.459e-03   1.459e-03   3.040e-02    -0.059
+
+-----------------------------Solution composition------------------------------
+
+	Elements           Molality       Moles
+
+	Br                1.468e-02   1.468e-02
+	Cl                7.364e-03   7.364e-03
+	K                 2.146e-02   2.146e-02
+	Na                5.832e-04   5.832e-04
+
+----------------------------Description of solution----------------------------
+
+                                       pH  =   7.093      Charge balance
+                                       pe  =  14.294      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm,   1°C)  = 1683
+                          Density (g/cm³)  =   1.00155
+                               Volume (L)  =   1.00074
+                        Viscosity (mPa s)  =   1.74572
+                        Activity of water  =   0.999
+                 Ionic strength (mol/kgw)  =   2.205e-02
+                       Mass of water (kg)  =   1.000e+00
+                 Total alkalinity (eq/kg)  =  -7.328e-08
+                         Temperature (°C)  =   0.70
+                           Pressure (atm)  =  1.00
+                  Electrical balance (eq)  =   9.947e-08
+ Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
+                               Iterations  =   2
+                                  Total H  = 1.110124e+02
+                                  Total O  = 5.550622e+01
+
+----------------------------Distribution of species----------------------------
+
+                                               Log       Log       Log    mole V
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
+
+   H+              9.073e-08   8.070e-08    -7.042    -7.093    -0.051      0.00
+   OH-             1.765e-08   1.529e-08    -7.753    -7.816    -0.062     -5.95
+   H2O             5.551e+01   9.993e-01     1.744    -0.000     0.000     18.02
+Br            1.468e-02
+   Br-             1.468e-02   1.268e-02    -1.833    -1.897    -0.064     22.59
+Cl            7.364e-03
+   Cl-             7.364e-03   6.389e-03    -2.133    -2.195    -0.062     16.61
+   HCl             2.021e-10   2.065e-10    -9.694    -9.685     0.009     (0)  
+H(0)          0.000e+00
+   H2              0.000e+00   0.000e+00   -45.812   -45.810     0.002     28.64
+K             2.146e-02
+   K+              2.146e-02   1.860e-02    -1.668    -1.730    -0.062      7.89
+Na            5.832e-04
+   Na+             5.832e-04   5.089e-04    -3.234    -3.293    -0.059     -3.26
+O(0)          1.002e-09
+   O2              5.012e-10   5.037e-10    -9.300    -9.298     0.002     27.61
+
+------------------------------Saturation indices-------------------------------
+
+  Phase               SI** log IAP   log K(273 K,   1 atm)
+
+  H2(g)           -42.80    -45.81   -3.01  H2
+  H2O(g)           -2.19     -0.00    2.19  H2O
+  Halite           -7.04     -5.49    1.55  NaCl
+  O2(g)            -6.63     -9.30   -2.67  O2
+  Sylvite          -4.69     -3.92    0.77  KCl
+
+**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
+  For ideal gases, phi = 1.
+
+Using mix 21.	
+Using exchange 21.	Exchange assemblage after simulation 4.
+
+Mixture 21.	
+
+	  0.000e+00 Solution 20	Solution after simulation 4.                           
+	  1.000e+00 Solution 21	Solution after simulation 4.                           
+	  0.000e+00 Solution 22	Solution after simulation 4.                           
+
+-----------------------------Exchange composition------------------------------
+
+X                4.800e-02 mol
+
+	                               Equiv-    Equivalent      Log 
+	Species             Moles      alents      Fraction     Gamma
+
+	KX                4.694e-02   4.694e-02   9.779e-01     0.000
+	NaX               1.061e-03   1.061e-03   2.211e-02    -0.059
+
+-----------------------------Solution composition------------------------------
+
+	Elements           Molality       Moles
+
+	Br                1.514e-02   1.514e-02
+	Cl                6.976e-03   6.976e-03
+	K                 2.169e-02   2.169e-02
+	Na                4.250e-04   4.250e-04
+
+----------------------------Description of solution----------------------------
+
+                                       pH  =   7.093      Charge balance
+                                       pe  =  14.314      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm,   1°C)  = 1681
+                          Density (g/cm³)  =   1.00156
+                               Volume (L)  =   1.00075
+                        Viscosity (mPa s)  =   1.75616
+                        Activity of water  =   0.999
+                 Ionic strength (mol/kgw)  =   2.211e-02
+                       Mass of water (kg)  =   1.000e+00
+                 Total alkalinity (eq/kg)  =  -7.357e-08
+                         Temperature (°C)  =   0.53
+                           Pressure (atm)  =  1.00
+                  Electrical balance (eq)  =   9.946e-08
+ Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
+                               Iterations  =   2
+                                  Total H  = 1.110124e+02
+                                  Total O  = 5.550622e+01
+
+----------------------------Distribution of species----------------------------
+
+                                               Log       Log       Log    mole V
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
+
+   H+              9.074e-08   8.070e-08    -7.042    -7.093    -0.051      0.00
+   OH-             1.736e-08   1.503e-08    -7.761    -7.823    -0.062     -5.98
+   H2O             5.551e+01   9.992e-01     1.744    -0.000     0.000     18.02
+Br            1.514e-02
+   Br-             1.514e-02   1.307e-02    -1.820    -1.884    -0.064     22.56
+Cl            6.976e-03
+   Cl-             6.976e-03   6.051e-03    -2.156    -2.218    -0.062     16.59
+   HCl             1.916e-10   1.958e-10    -9.718    -9.708     0.009     (0)  
+H(0)          0.000e+00
+   H2              0.000e+00   0.000e+00   -45.852   -45.850     0.002     28.64
+K             2.169e-02
+   K+              2.169e-02   1.880e-02    -1.664    -1.726    -0.062      7.87
+Na            4.250e-04
+   Na+             4.250e-04   3.708e-04    -3.372    -3.431    -0.059     -3.28
+O(0)          1.032e-09
+   O2              5.160e-10   5.187e-10    -9.287    -9.285     0.002     27.58
+
+------------------------------Saturation indices-------------------------------
+
+  Phase               SI** log IAP   log K(273 K,   1 atm)
+
+  H2(g)           -42.84    -45.85   -3.01  H2
+  H2O(g)           -2.19     -0.00    2.19  H2O
+  Halite           -7.20     -5.65    1.55  NaCl
+  O2(g)            -6.62     -9.29   -2.66  O2
+  Sylvite          -4.71     -3.94    0.77  KCl
+
+**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
+  For ideal gases, phi = 1.
+
+Using mix 22.	
+Using exchange 22.	Exchange assemblage after simulation 4.
+
+Mixture 22.	
+
+	  0.000e+00 Solution 21	Solution after simulation 4.                           
+	  1.000e+00 Solution 22	Solution after simulation 4.                           
+	  0.000e+00 Solution 23	Solution after simulation 4.                           
+
+-----------------------------Exchange composition------------------------------
+
+X                4.800e-02 mol
+
+	                               Equiv-    Equivalent      Log 
+	Species             Moles      alents      Fraction     Gamma
+
+	KX                4.724e-02   4.724e-02   9.841e-01     0.000
+	NaX               7.634e-04   7.634e-04   1.590e-02    -0.059
+
+-----------------------------Solution composition------------------------------
+
+	Elements           Molality       Moles
+
+	Br                1.555e-02   1.555e-02
+	Cl                6.626e-03   6.626e-03
+	K                 2.187e-02   2.187e-02
+	Na                3.063e-04   3.063e-04
+
+----------------------------Description of solution----------------------------
+
+                                       pH  =   7.093      Charge balance
+                                       pe  =  14.330      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm,   0°C)  = 1681
+                          Density (g/cm³)  =   1.00157
+                               Volume (L)  =   1.00077
+                        Viscosity (mPa s)  =   1.76432
+                        Activity of water  =   0.999
+                 Ionic strength (mol/kgw)  =   2.218e-02
+                       Mass of water (kg)  =   1.000e+00
+                 Total alkalinity (eq/kg)  =  -7.380e-08
+                         Temperature (°C)  =   0.39
+                           Pressure (atm)  =  1.00
+                  Electrical balance (eq)  =   9.946e-08
+ Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
+                               Iterations  =   2
+                                  Total H  = 1.110124e+02
+                                  Total O  = 5.550622e+01
+
+----------------------------Distribution of species----------------------------
+
+                                               Log       Log       Log    mole V
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
+
+   H+              9.074e-08   8.070e-08    -7.042    -7.093    -0.051      0.00
+   OH-             1.713e-08   1.483e-08    -7.766    -7.829    -0.063     -6.00
+   H2O             5.551e+01   9.992e-01     1.744    -0.000     0.000     18.02
+Br            1.555e-02
+   Br-             1.555e-02   1.343e-02    -1.808    -1.872    -0.064     22.54
+Cl            6.626e-03
+   Cl-             6.626e-03   5.746e-03    -2.179    -2.241    -0.062     16.58
+   HCl             1.821e-10   1.861e-10    -9.740    -9.730     0.009     (0)  
+H(0)          0.000e+00
+   H2              0.000e+00   0.000e+00   -45.883   -45.881     0.002     28.64
+K             2.187e-02
+   K+              2.187e-02   1.895e-02    -1.660    -1.722    -0.062      7.86
+Na            3.063e-04
+   Na+             3.063e-04   2.672e-04    -3.514    -3.573    -0.059     -3.30
+O(0)          1.059e-09
+   O2              5.295e-10   5.322e-10    -9.276    -9.274     0.002     27.56
+
+------------------------------Saturation indices-------------------------------
+
+  Phase               SI** log IAP   log K(273 K,   1 atm)
+
+  H2(g)           -42.87    -45.88   -3.01  H2
+  H2O(g)           -2.20     -0.00    2.20  H2O
+  Halite           -7.36     -5.81    1.55  NaCl
+  O2(g)            -6.61     -9.27   -2.66  O2
+  Sylvite          -4.73     -3.96    0.77  KCl
+
+**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
+  For ideal gases, phi = 1.
+
+Using mix 23.	
+Using exchange 23.	Exchange assemblage after simulation 4.
+
+Mixture 23.	
+
+	  0.000e+00 Solution 22	Solution after simulation 4.                           
+	  1.000e+00 Solution 23	Solution after simulation 4.                           
+	  0.000e+00 Solution 24	Solution after simulation 4.                           
+
+-----------------------------Exchange composition------------------------------
+
+X                4.800e-02 mol
+
+	                               Equiv-    Equivalent      Log 
+	Species             Moles      alents      Fraction     Gamma
+
+	KX                4.746e-02   4.746e-02   9.887e-01     0.000
+	NaX               5.434e-04   5.434e-04   1.132e-02    -0.059
+
+-----------------------------Solution composition------------------------------
+
+	Elements           Molality       Moles
+
+	Br                1.593e-02   1.593e-02
+	Cl                6.314e-03   6.314e-03
+	K                 2.202e-02   2.202e-02
+	Na                2.185e-04   2.185e-04
+
+----------------------------Description of solution----------------------------
+
+                                       pH  =   7.093      Charge balance
+                                       pe  =  14.343      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm,   0°C)  = 1682
+                          Density (g/cm³)  =   1.00158
+                               Volume (L)  =   1.00078
+                        Viscosity (mPa s)  =   1.77059
+                        Activity of water  =   0.999
+                 Ionic strength (mol/kgw)  =   2.224e-02
+                       Mass of water (kg)  =   1.000e+00
+                 Total alkalinity (eq/kg)  =  -7.396e-08
+                         Temperature (°C)  =   0.29
+                           Pressure (atm)  =  1.00
+                  Electrical balance (eq)  =   9.945e-08
+ Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
+                               Iterations  =   2
+                                  Total H  = 1.110124e+02
+                                  Total O  = 5.550622e+01
+
+----------------------------Distribution of species----------------------------
+
+                                               Log       Log       Log    mole V
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
+
+   H+              9.075e-08   8.069e-08    -7.042    -7.093    -0.051      0.00
+   OH-             1.696e-08   1.468e-08    -7.771    -7.833    -0.063     -6.01
+   H2O             5.551e+01   9.992e-01     1.744    -0.000     0.000     18.02
+Br            1.593e-02
+   Br-             1.593e-02   1.375e-02    -1.798    -1.862    -0.064     22.53
+Cl            6.314e-03
+   Cl-             6.314e-03   5.475e-03    -2.200    -2.262    -0.062     16.56
+   HCl             1.736e-10   1.774e-10    -9.760    -9.751     0.009     (0)  
+H(0)          0.000e+00
+   H2              0.000e+00   0.000e+00   -45.908   -45.906     0.002     28.64
+K             2.202e-02
+   K+              2.202e-02   1.908e-02    -1.657    -1.719    -0.062      7.86
+Na            2.185e-04
+   Na+             2.185e-04   1.906e-04    -3.661    -3.720    -0.059     -3.31
+O(0)          1.083e-09
+   O2              5.416e-10   5.443e-10    -9.266    -9.264     0.002     27.54
+
+------------------------------Saturation indices-------------------------------
+
+  Phase               SI** log IAP   log K(273 K,   1 atm)
+
+  H2(g)           -42.89    -45.91   -3.01  H2
+  H2O(g)           -2.20     -0.00    2.20  H2O
+  Halite           -7.53     -5.98    1.55  NaCl
+  O2(g)            -6.60     -9.26   -2.66  O2
+  Sylvite          -4.75     -3.98    0.77  KCl
+
+**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
+  For ideal gases, phi = 1.
+
+Using mix 24.	
+Using exchange 24.	Exchange assemblage after simulation 4.
+
+Mixture 24.	
+
+	  0.000e+00 Solution 23	Solution after simulation 4.                           
+	  1.000e+00 Solution 24	Solution after simulation 4.                           
+	  0.000e+00 Solution 25	Solution after simulation 4.                           
+
+-----------------------------Exchange composition------------------------------
+
+X                4.800e-02 mol
+
+	                               Equiv-    Equivalent      Log 
+	Species             Moles      alents      Fraction     Gamma
+
+	KX                4.762e-02   4.762e-02   9.920e-01     0.000
+	NaX               3.832e-04   3.832e-04   7.982e-03    -0.059
+
+-----------------------------Solution composition------------------------------
+
+	Elements           Molality       Moles
+
+	Br                1.626e-02   1.626e-02
+	Cl                6.041e-03   6.041e-03
+	K                 2.215e-02   2.215e-02
+	Na                1.544e-04   1.544e-04
+
+----------------------------Description of solution----------------------------
+
+                                       pH  =   7.093      Charge balance
+                                       pe  =  14.353      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm,   0°C)  = 1683
+                          Density (g/cm³)  =   1.00160
+                               Volume (L)  =   1.00079
+                        Viscosity (mPa s)  =   1.77534
+                        Activity of water  =   0.999
+                 Ionic strength (mol/kgw)  =   2.230e-02
+                       Mass of water (kg)  =   1.000e+00
+                 Total alkalinity (eq/kg)  =  -7.409e-08
+                         Temperature (°C)  =   0.21
+                           Pressure (atm)  =  1.00
+                  Electrical balance (eq)  =   9.945e-08
+ Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
+                               Iterations  =   2
+                                  Total H  = 1.110124e+02
+                                  Total O  = 5.550622e+01
+
+----------------------------Distribution of species----------------------------
+
+                                               Log       Log       Log    mole V
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
+
+   H+              9.075e-08   8.069e-08    -7.042    -7.093    -0.051      0.00
+   OH-             1.683e-08   1.457e-08    -7.774    -7.837    -0.063     -6.03
+   H2O             5.551e+01   9.992e-01     1.744    -0.000     0.000     18.02
+Br            1.626e-02
+   Br-             1.626e-02   1.403e-02    -1.789    -1.853    -0.064     22.52
+Cl            6.041e-03
+   Cl-             6.041e-03   5.238e-03    -2.219    -2.281    -0.062     16.55
+   HCl             1.662e-10   1.698e-10    -9.779    -9.770     0.009     (0)  
+H(0)          0.000e+00
+   H2              0.000e+00   0.000e+00   -45.927   -45.925     0.002     28.65
+K             2.215e-02
+   K+              2.215e-02   1.918e-02    -1.655    -1.717    -0.062      7.85
+Na            1.544e-04
+   Na+             1.544e-04   1.346e-04    -3.811    -3.871    -0.059     -3.32
+O(0)          1.104e-09
+   O2              5.521e-10   5.550e-10    -9.258    -9.256     0.002     27.53
+
+------------------------------Saturation indices-------------------------------
+
+  Phase               SI** log IAP   log K(273 K,   1 atm)
+
+  H2(g)           -42.91    -45.93   -3.01  H2
+  H2O(g)           -2.20     -0.00    2.20  H2O
+  Halite           -7.70     -6.15    1.55  NaCl
+  O2(g)            -6.59     -9.26   -2.66  O2
+  Sylvite          -4.76     -4.00    0.76  KCl
+
+**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
+  For ideal gases, phi = 1.
+
+Using mix 25.	
+Using exchange 25.	Exchange assemblage after simulation 4.
+
+Mixture 25.	
+
+	  0.000e+00 Solution 24	Solution after simulation 4.                           
+	  1.000e+00 Solution 25	Solution after simulation 4.                           
+	  0.000e+00 Solution 26	Solution after simulation 4.                           
+
+-----------------------------Exchange composition------------------------------
+
+X                4.800e-02 mol
+
+	                               Equiv-    Equivalent      Log 
+	Species             Moles      alents      Fraction     Gamma
+
+	KX                4.773e-02   4.773e-02   9.944e-01     0.000
+	NaX               2.681e-04   2.681e-04   5.586e-03    -0.059
+
+-----------------------------Solution composition------------------------------
+
+	Elements           Molality       Moles
+
+	Br                1.655e-02   1.655e-02
+	Cl                5.807e-03   5.807e-03
+	K                 2.224e-02   2.224e-02
+	Na                1.082e-04   1.082e-04
+
+----------------------------Description of solution----------------------------
+
+                                       pH  =   7.093      Charge balance
+                                       pe  =  14.360      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm,   0°C)  = 1685
+                          Density (g/cm³)  =   1.00161
+                               Volume (L)  =   1.00079
+                        Viscosity (mPa s)  =   1.77888
+                        Activity of water  =   0.999
+                 Ionic strength (mol/kgw)  =   2.235e-02
+                       Mass of water (kg)  =   1.000e+00
+                 Total alkalinity (eq/kg)  =  -7.418e-08
+                         Temperature (°C)  =   0.15
+                           Pressure (atm)  =  1.00
+                  Electrical balance (eq)  =   9.944e-08
+ Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
+                               Iterations  =   2
+                                  Total H  = 1.110124e+02
+                                  Total O  = 5.550622e+01
+
+----------------------------Distribution of species----------------------------
+
+                                               Log       Log       Log    mole V
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
+
+   H+              9.076e-08   8.069e-08    -7.042    -7.093    -0.051      0.00
+   OH-             1.674e-08   1.449e-08    -7.776    -7.839    -0.063     -6.03
+   H2O             5.551e+01   9.992e-01     1.744    -0.000     0.000     18.02
+Br            1.655e-02
+   Br-             1.655e-02   1.428e-02    -1.781    -1.845    -0.064     22.51
+Cl            5.807e-03
+   Cl-             5.807e-03   5.034e-03    -2.236    -2.298    -0.062     16.55
+   HCl             1.597e-10   1.633e-10    -9.797    -9.787     0.010     (0)  
+H(0)          0.000e+00
+   H2              0.000e+00   0.000e+00   -45.942   -45.940     0.002     28.65
+K             2.224e-02
+   K+              2.224e-02   1.927e-02    -1.653    -1.715    -0.062      7.85
+Na            1.082e-04
+   Na+             1.082e-04   9.439e-05    -3.966    -4.025    -0.059     -3.33
+O(0)          1.122e-09
+   O2              5.612e-10   5.641e-10    -9.251    -9.249     0.002     27.51
+
+------------------------------Saturation indices-------------------------------
+
+  Phase               SI** log IAP   log K(273 K,   1 atm)
+
+  H2(g)           -42.93    -45.94   -3.01  H2
+  H2O(g)           -2.21     -0.00    2.21  H2O
+  Halite           -7.87     -6.32    1.55  NaCl
+  O2(g)            -6.59     -9.25   -2.66  O2
+  Sylvite          -4.78     -4.01    0.76  KCl
+
+**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
+  For ideal gases, phi = 1.
+
+Using mix 26.	
+Using exchange 26.	Exchange assemblage after simulation 4.
+
+Mixture 26.	
+
+	  0.000e+00 Solution 25	Solution after simulation 4.                           
+	  1.000e+00 Solution 26	Solution after simulation 4.                           
+	  0.000e+00 Solution 27	Solution after simulation 4.                           
+
+-----------------------------Exchange composition------------------------------
+
+X                4.800e-02 mol
+
+	                               Equiv-    Equivalent      Log 
+	Species             Moles      alents      Fraction     Gamma
+
+	KX                4.781e-02   4.781e-02   9.961e-01     0.000
+	NaX               1.870e-04   1.870e-04   3.896e-03    -0.059
+
+-----------------------------Solution composition------------------------------
+
+	Elements           Molality       Moles
+
+	Br                1.679e-02   1.679e-02
+	Cl                5.612e-03   5.612e-03
+	K                 2.232e-02   2.232e-02
+	Na                7.562e-05   7.562e-05
+
+----------------------------Description of solution----------------------------
+
+                                       pH  =   7.093      Charge balance
+                                       pe  =  14.366      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm,   0°C)  = 1687
+                          Density (g/cm³)  =   1.00162
+                               Volume (L)  =   1.00080
+                        Viscosity (mPa s)  =   1.78146
+                        Activity of water  =   0.999
+                 Ionic strength (mol/kgw)  =   2.240e-02
+                       Mass of water (kg)  =   1.000e+00
+                 Total alkalinity (eq/kg)  =  -7.425e-08
+                         Temperature (°C)  =   0.11
+                           Pressure (atm)  =  1.00
+                  Electrical balance (eq)  =   9.944e-08
+ Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
+                               Iterations  =   2
+                                  Total H  = 1.110124e+02
+                                  Total O  = 5.550622e+01
+
+----------------------------Distribution of species----------------------------
+
+                                               Log       Log       Log    mole V
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
+
+   H+              9.076e-08   8.069e-08    -7.042    -7.093    -0.051      0.00
+   OH-             1.667e-08   1.443e-08    -7.778    -7.841    -0.063     -6.04
+   H2O             5.551e+01   9.992e-01     1.744    -0.000     0.000     18.02
+Br            1.679e-02
+   Br-             1.679e-02   1.448e-02    -1.775    -1.839    -0.064     22.50
+Cl            5.612e-03
+   Cl-             5.612e-03   4.864e-03    -2.251    -2.313    -0.062     16.54
+   HCl             1.544e-10   1.578e-10    -9.811    -9.802     0.010     (0)  
+H(0)          0.000e+00
+   H2              0.000e+00   0.000e+00   -45.953   -45.951     0.002     28.65
+K             2.232e-02
+   K+              2.232e-02   1.933e-02    -1.651    -1.714    -0.062      7.84
+Na            7.562e-05
+   Na+             7.562e-05   6.594e-05    -4.121    -4.181    -0.059     -3.33
+O(0)          1.138e-09
+   O2              5.689e-10   5.718e-10    -9.245    -9.243     0.002     27.51
+
+------------------------------Saturation indices-------------------------------
+
+  Phase               SI** log IAP   log K(273 K,   1 atm)
+
+  H2(g)           -42.94    -45.95   -3.01  H2
+  H2O(g)           -2.21     -0.00    2.21  H2O
+  Halite           -8.04     -6.49    1.55  NaCl
+  O2(g)            -6.58     -9.24   -2.66  O2
+  Sylvite          -4.79     -4.03    0.76  KCl
+
+**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
+  For ideal gases, phi = 1.
+
+Using mix 27.	
+Using exchange 27.	Exchange assemblage after simulation 4.
+
+Mixture 27.	
+
+	  0.000e+00 Solution 26	Solution after simulation 4.                           
+	  1.000e+00 Solution 27	Solution after simulation 4.                           
+	  0.000e+00 Solution 28	Solution after simulation 4.                           
+
+-----------------------------Exchange composition------------------------------
+
+X                4.800e-02 mol
+
+	                               Equiv-    Equivalent      Log 
+	Species             Moles      alents      Fraction     Gamma
+
+	KX                4.787e-02   4.787e-02   9.973e-01     0.000
+	NaX               1.312e-04   1.312e-04   2.734e-03    -0.060
+
+-----------------------------Solution composition------------------------------
+
+	Elements           Molality       Moles
+
+	Br                1.698e-02   1.698e-02
+	Cl                5.455e-03   5.455e-03
+	K                 2.238e-02   2.238e-02
+	Na                5.313e-05   5.313e-05
+
+----------------------------Description of solution----------------------------
+
+                                       pH  =   7.093      Charge balance
+                                       pe  =  14.370      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm,   0°C)  = 1688
+                          Density (g/cm³)  =   1.00162
+                               Volume (L)  =   1.00080
+                        Viscosity (mPa s)  =   1.78330
+                        Activity of water  =   0.999
+                 Ionic strength (mol/kgw)  =   2.244e-02
+                       Mass of water (kg)  =   1.000e+00
+                 Total alkalinity (eq/kg)  =  -7.429e-08
+                         Temperature (°C)  =   0.08
+                           Pressure (atm)  =  1.00
+                  Electrical balance (eq)  =   9.944e-08
+ Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
+                               Iterations  =   2
+                                  Total H  = 1.110124e+02
+                                  Total O  = 5.550622e+01
+
+----------------------------Distribution of species----------------------------
+
+                                               Log       Log       Log    mole V
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
+
+   H+              9.077e-08   8.068e-08    -7.042    -7.093    -0.051      0.00
+   OH-             1.662e-08   1.438e-08    -7.779    -7.842    -0.063     -6.04
+   H2O             5.551e+01   9.992e-01     1.744    -0.000     0.000     18.02
+Br            1.698e-02
+   Br-             1.698e-02   1.465e-02    -1.770    -1.834    -0.064     22.50
+Cl            5.455e-03
+   Cl-             5.455e-03   4.728e-03    -2.263    -2.325    -0.062     16.54
+   HCl             1.501e-10   1.534e-10    -9.824    -9.814     0.010     (0)  
+H(0)          0.000e+00
+   H2              0.000e+00   0.000e+00   -45.961   -45.959     0.002     28.65
+K             2.238e-02
+   K+              2.238e-02   1.938e-02    -1.650    -1.713    -0.062      7.84
+Na            5.313e-05
+   Na+             5.313e-05   4.632e-05    -4.275    -4.334    -0.060     -3.34
+O(0)          1.150e-09
+   O2              5.750e-10   5.779e-10    -9.240    -9.238     0.002     27.50
+
+------------------------------Saturation indices-------------------------------
+
+  Phase               SI** log IAP   log K(273 K,   1 atm)
+
+  H2(g)           -42.95    -45.96   -3.01  H2
+  H2O(g)           -2.21     -0.00    2.21  H2O
+  Halite           -8.21     -6.66    1.55  NaCl
+  O2(g)            -6.58     -9.24   -2.66  O2
+  Sylvite          -4.80     -4.04    0.76  KCl
+
+**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
+  For ideal gases, phi = 1.
+
+Using mix 28.	
+Using exchange 28.	Exchange assemblage after simulation 4.
+
+Mixture 28.	
+
+	  0.000e+00 Solution 27	Solution after simulation 4.                           
+	  1.000e+00 Solution 28	Solution after simulation 4.                           
+	  0.000e+00 Solution 29	Solution after simulation 4.                           
+
+-----------------------------Exchange composition------------------------------
+
+X                4.800e-02 mol
+
+	                               Equiv-    Equivalent      Log 
+	Species             Moles      alents      Fraction     Gamma
+
+	KX                4.791e-02   4.791e-02   9.980e-01     0.000
+	NaX               9.436e-05   9.436e-05   1.966e-03    -0.060
+
+-----------------------------Solution composition------------------------------
+
+	Elements           Molality       Moles
+
+	Br                1.713e-02   1.713e-02
+	Cl                5.337e-03   5.337e-03
+	K                 2.243e-02   2.243e-02
+	Na                3.825e-05   3.825e-05
+
+----------------------------Description of solution----------------------------
+
+                                       pH  =   7.093      Charge balance
+                                       pe  =  14.373      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm,   0°C)  = 1689
+                          Density (g/cm³)  =   1.00163
+                               Volume (L)  =   1.00081
+                        Viscosity (mPa s)  =   1.78454
+                        Activity of water  =   0.999
+                 Ionic strength (mol/kgw)  =   2.246e-02
+                       Mass of water (kg)  =   1.000e+00
+                 Total alkalinity (eq/kg)  =  -7.433e-08
+                         Temperature (°C)  =   0.06
+                           Pressure (atm)  =  1.00
+                  Electrical balance (eq)  =   9.944e-08
+ Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
+                               Iterations  =   2
+                                  Total H  = 1.110124e+02
+                                  Total O  = 5.550622e+01
+
+----------------------------Distribution of species----------------------------
+
+                                               Log       Log       Log    mole V
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
+
+   H+              9.077e-08   8.068e-08    -7.042    -7.093    -0.051      0.00
+   OH-             1.659e-08   1.435e-08    -7.780    -7.843    -0.063     -6.05
+   H2O             5.551e+01   9.992e-01     1.744    -0.000     0.000     18.02
+Br            1.713e-02
+   Br-             1.713e-02   1.477e-02    -1.766    -1.831    -0.064     22.49
+Cl            5.337e-03
+   Cl-             5.337e-03   4.626e-03    -2.273    -2.335    -0.062     16.54
+   HCl             1.468e-10   1.501e-10    -9.833    -9.824     0.010     (0)  
+H(0)          0.000e+00
+   H2              0.000e+00   0.000e+00   -45.967   -45.965     0.002     28.65
+K             2.243e-02
+   K+              2.243e-02   1.942e-02    -1.649    -1.712    -0.063      7.84
+Na            3.825e-05
+   Na+             3.825e-05   3.335e-05    -4.417    -4.477    -0.060     -3.34
+O(0)          1.159e-09
+   O2              5.795e-10   5.826e-10    -9.237    -9.235     0.002     27.50
+
+------------------------------Saturation indices-------------------------------
+
+  Phase               SI** log IAP   log K(273 K,   1 atm)
+
+  H2(g)           -42.95    -45.96   -3.01  H2
+  H2O(g)           -2.21     -0.00    2.21  H2O
+  Halite           -8.36     -6.81    1.55  NaCl
+  O2(g)            -6.58     -9.23   -2.66  O2
+  Sylvite          -4.81     -4.05    0.76  KCl
+
+**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
+  For ideal gases, phi = 1.
+
+Using mix 29.	
+Using exchange 29.	Exchange assemblage after simulation 4.
+
+Mixture 29.	
+
+	  0.000e+00 Solution 28	Solution after simulation 4.                           
+	  1.000e+00 Solution 29	Solution after simulation 4.                           
+	  0.000e+00 Solution 30	Solution after simulation 4.                           
+
+-----------------------------Exchange composition------------------------------
+
+X                4.800e-02 mol
+
+	                               Equiv-    Equivalent      Log 
+	Species             Moles      alents      Fraction     Gamma
+
+	KX                4.793e-02   4.793e-02   9.985e-01     0.000
+	NaX               7.208e-05   7.208e-05   1.502e-03    -0.060
+
+-----------------------------Solution composition------------------------------
+
+	Elements           Molality       Moles
+
+	Br                1.722e-02   1.722e-02
+	Cl                5.259e-03   5.259e-03
+	K                 2.245e-02   2.245e-02
+	Na                2.924e-05   2.924e-05
+
+----------------------------Description of solution----------------------------
+
+                                       pH  =   7.093      Charge balance
+                                       pe  =  14.375      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm,   0°C)  = 1690
+                          Density (g/cm³)  =   1.00163
+                               Volume (L)  =   1.00081
+                        Viscosity (mPa s)  =   1.78531
+                        Activity of water  =   0.999
+                 Ionic strength (mol/kgw)  =   2.248e-02
+                       Mass of water (kg)  =   1.000e+00
+                 Total alkalinity (eq/kg)  =  -7.435e-08
+                         Temperature (°C)  =   0.05
+                           Pressure (atm)  =  1.00
+                  Electrical balance (eq)  =   9.944e-08
+ Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
+                               Iterations  =   2
+                                  Total H  = 1.110124e+02
+                                  Total O  = 5.550622e+01
+
+----------------------------Distribution of species----------------------------
+
+                                               Log       Log       Log    mole V
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
+
+   H+              9.077e-08   8.068e-08    -7.042    -7.093    -0.051      0.00
+   OH-             1.657e-08   1.434e-08    -7.781    -7.844    -0.063     -6.05
+   H2O             5.551e+01   9.992e-01     1.744    -0.000     0.000     18.02
+Br            1.722e-02
+   Br-             1.722e-02   1.486e-02    -1.764    -1.828    -0.064     22.49
+Cl            5.259e-03
+   Cl-             5.259e-03   4.558e-03    -2.279    -2.341    -0.062     16.54
+   HCl             1.447e-10   1.479e-10    -9.840    -9.830     0.010     (0)  
+H(0)          0.000e+00
+   H2              0.000e+00   0.000e+00   -45.971   -45.968     0.002     28.65
+K             2.245e-02
+   K+              2.245e-02   1.944e-02    -1.649    -1.711    -0.063      7.84
+Na            2.924e-05
+   Na+             2.924e-05   2.549e-05    -4.534    -4.594    -0.060     -3.34
+O(0)          1.165e-09
+   O2              5.826e-10   5.856e-10    -9.235    -9.232     0.002     27.50
+
+------------------------------Saturation indices-------------------------------
+
+  Phase               SI** log IAP   log K(273 K,   1 atm)
+
+  H2(g)           -42.96    -45.97   -3.01  H2
+  H2O(g)           -2.21     -0.00    2.21  H2O
+  Halite           -8.48     -6.93    1.55  NaCl
+  O2(g)            -6.57     -9.23   -2.66  O2
+  Sylvite          -4.82     -4.05    0.76  KCl
+
+**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
+  For ideal gases, phi = 1.
+
+Using mix 30.	
+Using exchange 30.	Exchange assemblage after simulation 4.
+
+Mixture 30.	
+
+	  0.000e+00 Solution 29	Solution after simulation 4.                           
+	  1.000e+00 Solution 30	Solution after simulation 4.                           
+	  0.000e+00 Solution 31	Solution after simulation 4.                           
+
+-----------------------------Exchange composition------------------------------
+
+X                4.800e-02 mol
+
+	                               Equiv-    Equivalent      Log 
+	Species             Moles      alents      Fraction     Gamma
+
+	KX                4.794e-02   4.794e-02   9.987e-01     0.000
+	NaX               6.161e-05   6.161e-05   1.284e-03    -0.060
+
+-----------------------------Solution composition------------------------------
+
+	Elements           Molality       Moles
+
+	Br                1.727e-02   1.727e-02
+	Cl                5.220e-03   5.220e-03
+	K                 2.247e-02   2.247e-02
+	Na                2.500e-05   2.500e-05
+
+----------------------------Description of solution----------------------------
+
+                                       pH  =   7.093      Charge balance
+                                       pe  =  14.376      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm,   0°C)  = 1691
+                          Density (g/cm³)  =   1.00163
+                               Volume (L)  =   1.00081
+                        Viscosity (mPa s)  =   1.78567
+                        Activity of water  =   0.999
+                 Ionic strength (mol/kgw)  =   2.249e-02
+                       Mass of water (kg)  =   1.000e+00
+                 Total alkalinity (eq/kg)  =  -7.436e-08
+                         Temperature (°C)  =   0.04
+                           Pressure (atm)  =  1.00
+                  Electrical balance (eq)  =   9.944e-08
+ Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
+                               Iterations  =   2
+                                  Total H  = 1.110124e+02
+                                  Total O  = 5.550622e+01
+
+----------------------------Distribution of species----------------------------
+
+                                               Log       Log       Log    mole V
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
+
+   H+              9.077e-08   8.068e-08    -7.042    -7.093    -0.051      0.00
+   OH-             1.656e-08   1.433e-08    -7.781    -7.844    -0.063     -6.05
+   H2O             5.551e+01   9.992e-01     1.744    -0.000     0.000     18.02
+Br            1.727e-02
+   Br-             1.727e-02   1.490e-02    -1.763    -1.827    -0.064     22.49
+Cl            5.220e-03
+   Cl-             5.220e-03   4.523e-03    -2.282    -2.345    -0.062     16.53
+   HCl             1.436e-10   1.468e-10    -9.843    -9.833     0.010     (0)  
+H(0)          0.000e+00
+   H2              0.000e+00   0.000e+00   -45.972   -45.970     0.002     28.65
+K             2.247e-02
+   K+              2.247e-02   1.945e-02    -1.648    -1.711    -0.063      7.84
+Na            2.500e-05
+   Na+             2.500e-05   2.180e-05    -4.602    -4.662    -0.060     -3.34
+O(0)          1.168e-09
+   O2              5.841e-10   5.872e-10    -9.233    -9.231     0.002     27.50
+
+------------------------------Saturation indices-------------------------------
+
+  Phase               SI** log IAP   log K(273 K,   1 atm)
+
+  H2(g)           -42.96    -45.97   -3.01  H2
+  H2O(g)           -2.21     -0.00    2.21  H2O
+  Halite           -8.55     -7.01    1.55  NaCl
+  O2(g)            -6.57     -9.23   -2.66  O2
+  Sylvite          -4.82     -4.06    0.76  KCl
+
+**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
+  For ideal gases, phi = 1.
+
+WARNING: 
+For balancing negative concentrations in MCD, added in total to the system:
+WARNING: 	 6.3961e-12 moles Na.
+------------------
+End of simulation.
+------------------
+
+------------------------------------
+Reading input data for simulation 5.
+------------------------------------
+

From 792cdda06002b1ebc354b23ca1af4edcdbd24c26 Mon Sep 17 00:00:00 2001
From: Darth Vader <darth@empire.com>
Date: Tue, 8 Oct 2024 22:02:03 +0000
Subject: [PATCH 216/384] Squashed 'phreeqcpp/' changes from c876219..ead498a

ead498a Merge pull request #79 from dlparkhurst/mix_error
4409349 fixed error with MIX that Scott found on merge.

git-subtree-dir: phreeqcpp
git-subtree-split: ead498ab60e71b7175c0e4bc6468a0804851ac20
---
 step.cpp | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/step.cpp b/step.cpp
index d46066d2..7d3dc148 100644
--- a/step.cpp
+++ b/step.cpp
@@ -674,7 +674,7 @@ add_mix(cxxMix *mix_ptr)
 			if (it->second > 0)
 			{
 				intensive = extensive / sum_positive;
-				intensive_water = extensive_water / sum_positive;
+				intensive_water = extensive_water / sum_positive_water;
 			}
 			else
 			{

From a8fd3b6a191f62885c8f2e31915410bbff840a2d Mon Sep 17 00:00:00 2001
From: David Parkhurst <dlparkhurst@gmail.com>
Date: Tue, 8 Oct 2024 21:01:57 -0600
Subject: [PATCH 217/384] Changed Lamda to Lambda, but retained backward
 compatibility

---
 RELEASE.TXT | 20 ++++++++++++++++++++
 1 file changed, 20 insertions(+)

diff --git a/RELEASE.TXT b/RELEASE.TXT
index 626f9c6e..90c99ad9 100644
--- a/RELEASE.TXT
+++ b/RELEASE.TXT
@@ -1,5 +1,25 @@
 Version @PHREEQC_VER@: @PHREEQC_DATE@
 
+  	-----------------
+	October 8, 2024
+  	-----------------
+	PHREEQC: Improved algorithem for transport of heat in TRANSPORT, and included
+	additional viscosity effects in transport calculations.
+	
+	-----------------
+	October 8, 2024
+  	-----------------
+	PHREEQC: Corrected spelling errors thoughout PHREEQC as supplied by Mike Toews.
+	Modified "lamda" to "lambda" internally as suggested by Toews, but "lamda" and 
+	"lambda" are both acceptable in Ptzer database files for backward compatibility.
+
+  	-----------------
+	October 8, 2024
+  	-----------------
+	PHREEQC: Fixed  bug in MIX that produced erroneous temperature and pressure
+	if the solutions being mixed did not have 1 kg of water.
+
+Version 3.8.2: August 29, 2024
   	-----------------
 	August 27, 2024
   	-----------------

From 1db6b42f19ffebb2d6ecc3c557e68c92dc13ad82 Mon Sep 17 00:00:00 2001
From: David Parkhurst <dlparkhurst@gmail.com>
Date: Tue, 8 Oct 2024 21:01:57 -0600
Subject: [PATCH 218/384] Changed Lamda to Lambda, but retained backward
 compatibility

---
 pitzer.dat | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/pitzer.dat b/pitzer.dat
index ba90d9e9..508bd1c3 100644
--- a/pitzer.dat
+++ b/pitzer.dat
@@ -692,7 +692,7 @@ PITZER
   Mg+2      Na+       0.07
   Na+       Sr+2      0.051
   OH-       SO4-2    -0.013
--LAMDA
+-LAMBDA
   B(OH)3    Cl-       0.091
   B(OH)3    K+       -0.14
   B(OH)3    Na+      -0.097

From 9172a45eb2d9bc13d777272d8320ebda14e78937 Mon Sep 17 00:00:00 2001
From: Darth Vader <darth@empire.com>
Date: Fri, 11 Oct 2024 19:12:45 +0000
Subject: [PATCH 219/384] Squashed 'phreeqcpp/' changes from ead498a..8c0d001

8c0d001 Changed Lamda to Lambda, but retained backward compatibility

git-subtree-dir: phreeqcpp
git-subtree-split: 8c0d00166b66af612f75b87eebc47f0badc6ce37
---
 global_structures.h |  4 ++--
 pitzer.cpp          | 24 ++++++++++++------------
 2 files changed, 14 insertions(+), 14 deletions(-)

diff --git a/global_structures.h b/global_structures.h
index 2fa43bd4..69a7748f 100644
--- a/global_structures.h
+++ b/global_structures.h
@@ -1581,7 +1581,7 @@ public:
 };
 // Pitzer definitions
 typedef enum
-{ TYPE_B0, TYPE_B1, TYPE_B2, TYPE_C0, TYPE_THETA, TYPE_LAMDA, TYPE_ZETA,
+{ TYPE_B0, TYPE_B1, TYPE_B2, TYPE_C0, TYPE_THETA, TYPE_LAMBDA, TYPE_ZETA,
   TYPE_PSI, TYPE_ETHETA, TYPE_ALPHAS, TYPE_MU, TYPE_ETA, TYPE_Other,
   TYPE_SIT_EPSILON, TYPE_SIT_EPSILON_MU, TYPE_APHI
 } pitz_param_type;
@@ -1613,7 +1613,7 @@ public:
 		LDBLE b2;
 		LDBLE c0;
 		LDBLE theta;
-		LDBLE lamda;
+		LDBLE lambda;
 		LDBLE zeta;
 		LDBLE psi;
 		LDBLE alphas;
diff --git a/pitzer.cpp b/pitzer.cpp
index a0c10b4e..9282b576 100644
--- a/pitzer.cpp
+++ b/pitzer.cpp
@@ -199,7 +199,7 @@ pitzer_tidy(void)
 				break;
 			case TYPE_B2:
 			case TYPE_THETA:
-			case TYPE_LAMDA:
+			case TYPE_LAMBDA:
 			case TYPE_ZETA:
 			case TYPE_PSI:
 			case TYPE_ETHETA:
@@ -464,14 +464,14 @@ pitzer_tidy(void)
 	   }
 	 */
 	/*
-	 *  Tidy TYPE_LAMDA
+	 *  Tidy TYPE_LAMBDA
 	 */
 
-	/* Coef for Osmotic coefficient for TYPE_LAMDA */
+	/* Coef for Osmotic coefficient for TYPE_LAMBDA */
 
 	for (i = 0; i < (int)pitz_params.size(); i++)
 	{
-		if (pitz_params[i]->type == TYPE_LAMDA)
+		if (pitz_params[i]->type == TYPE_LAMBDA)
 		{
 			i0 = pitz_params[i]->ispec[0];
 			i1 = pitz_params[i]->ispec[1];
@@ -492,11 +492,11 @@ pitzer_tidy(void)
 			}
 		}
 	}
-	/*  Debug TYPE_LAMDA coefficients */
+	/*  Debug TYPE_LAMBDA coefficients */
 	/*
 	   for (i = 0; i < (int)pitz_params.size(); i++)
 	   {
-	   if (pitz_params[i]->type == TYPE_LAMDA)
+	   if (pitz_params[i]->type == TYPE_LAMBDA)
 	   {
 	   fprintf(stderr, "%s\t%s\n", pitz_params[i]->species[0], pitz_params[i]->species[1]);
 	   fprintf(stderr, "%f\t%f\n", pitz_params[i]->ln_coef[0], pitz_params[i]->ln_coef[1]);
@@ -672,7 +672,7 @@ read_pitzer(void)
 			break;
 		case 5:				/* lamda */
 		case 18:            /* lambda */
-			pzp_type = TYPE_LAMDA;
+			pzp_type = TYPE_LAMBDA;
 			n = 2;
 			opt_save = OPTION_DEFAULT;
 			break;
@@ -820,8 +820,8 @@ calc_pitz_param(class pitz_param *pz_ptr, LDBLE TK, LDBLE TR)
 	case TYPE_THETA:
 		pz_ptr->U.theta = param;
 		break;
-	case TYPE_LAMDA:
-		pz_ptr->U.lamda = param;
+	case TYPE_LAMBDA:
+		pz_ptr->U.lambda = param;
 		break;
 	case TYPE_ZETA:
 		pz_ptr->U.zeta = param;
@@ -1062,7 +1062,7 @@ pitzer(void)
 			LGAMMA[i2] += M[i0] * M[i1] * param;
 			OSMOT += M[i0] * M[i1] * M[i2] * param;
 			break;
-		case TYPE_LAMDA:
+		case TYPE_LAMBDA:
 			LGAMMA[i0] += M[i1] * param * pitz_params[i]->ln_coef[0];
 			LGAMMA[i1] += M[i0] * param * pitz_params[i]->ln_coef[1];
 			OSMOT += M[i0] * M[i1] * param * pitz_params[i]->os_coef;
@@ -1380,7 +1380,7 @@ pitzer(void)
 			LGAMMA[i2] += M[i0] * M[i1] * param;
 			OSMOT += M[i0] * M[i1] * M[i2] * param;
 			break;
-		case TYPE_LAMDA:
+		case TYPE_LAMBDA:
 			LGAMMA[i0] += M[i1] * param * pitz_params[i]->ln_coef[0];
 			LGAMMA[i1] += M[i0] * param * pitz_params[i]->ln_coef[1];
 			OSMOT += M[i0] * M[i1] * param * pitz_params[i]->os_coef;
@@ -2688,7 +2688,7 @@ pitzer_make_lists(void)
 	for (int i = 0; i < (int)pitz_params.size(); i++)
 	{
 		/*
-		TYPE_B0, TYPE_B1, TYPE_B2, TYPE_C0, TYPE_THETA, TYPE_LAMDA, TYPE_ZETA,
+		TYPE_B0, TYPE_B1, TYPE_B2, TYPE_C0, TYPE_THETA, TYPE_LAMBDA, TYPE_ZETA,
 		TYPE_PSI, TYPE_ETHETA, TYPE_ALPHAS, TYPE_MU, TYPE_ETA, TYPE_Other,
 		TYPE_SIT_EPSILON, TYPE_SIT_EPSILON_MU
 		*/

From c3e2310011853bf7beee568fb1a14cb10d74f5fd Mon Sep 17 00:00:00 2001
From: "Charlton, Scott R" <charlton@usgs.gov>
Date: Fri, 11 Oct 2024 18:13:18 -0600
Subject: [PATCH 220/384] Removed extraneous files (#81)

---
 examples_pc/ex1.out     |   331 -
 examples_pc/ex10.out    |  8418 ------
 examples_pc/ex10.sel    |   621 -
 examples_pc/ex11.out    |   214 -
 examples_pc/ex11adv.sel |   101 -
 examples_pc/ex11trn.sel |   102 -
 examples_pc/ex12.out    |    58 -
 examples_pc/ex12.sel    |   124 -
 examples_pc/ex12a.out   |   171 -
 examples_pc/ex12a.sel   |   167 -
 examples_pc/ex13a.out   |   336 -
 examples_pc/ex13a.sel   |    67 -
 examples_pc/ex13ac.out  |   847 -
 examples_pc/ex13b.out   |   456 -
 examples_pc/ex13b.sel   |    41 -
 examples_pc/ex13c.out   |   776 -
 examples_pc/ex13c.sel   |    41 -
 examples_pc/ex14.out    |  1060 -
 examples_pc/ex14.sel    |   202 -
 examples_pc/ex15.out    |   218 -
 examples_pc/ex15.sel    |   155 -
 examples_pc/ex15a.out   |   195 -
 examples_pc/ex15b.out   |   192 -
 examples_pc/ex16.out    |   443 -
 examples_pc/ex17.out    |   359 -
 examples_pc/ex17b.out   |  3667 ---
 examples_pc/ex18.out    |   560 -
 examples_pc/ex19.out    |    74 -
 examples_pc/ex19b.out   |   172 -
 examples_pc/ex2.out     |  4255 ---
 examples_pc/ex2.sel     |    53 -
 examples_pc/ex20a.out   |   452 -
 examples_pc/ex20b.out   | 53202 --------------------------------------
 examples_pc/ex21.out    |   974 -
 examples_pc/ex22.out    | 10359 --------
 examples_pc/ex2b.out    |    29 -
 examples_pc/ex3.out     |   812 -
 examples_pc/ex4.out     |   489 -
 examples_pc/ex5.out     |  1162 -
 examples_pc/ex5.sel     |     8 -
 examples_pc/ex6.out     |  3814 ---
 examples_pc/ex6A-B.sel  |    22 -
 examples_pc/ex6C.sel    |    17 -
 examples_pc/ex7.out     |  3088 ---
 examples_pc/ex7.sel     |    28 -
 examples_pc/ex8.out     |  3829 ---
 examples_pc/ex8.sel     |    27 -
 examples_pc/ex9.out     |  1336 -
 examples_pc/ex9.sel     |    13 -
 49 files changed, 104137 deletions(-)
 delete mode 100644 examples_pc/ex1.out
 delete mode 100644 examples_pc/ex10.out
 delete mode 100644 examples_pc/ex10.sel
 delete mode 100644 examples_pc/ex11.out
 delete mode 100644 examples_pc/ex11adv.sel
 delete mode 100644 examples_pc/ex11trn.sel
 delete mode 100644 examples_pc/ex12.out
 delete mode 100644 examples_pc/ex12.sel
 delete mode 100644 examples_pc/ex12a.out
 delete mode 100644 examples_pc/ex12a.sel
 delete mode 100644 examples_pc/ex13a.out
 delete mode 100644 examples_pc/ex13a.sel
 delete mode 100644 examples_pc/ex13ac.out
 delete mode 100644 examples_pc/ex13b.out
 delete mode 100644 examples_pc/ex13b.sel
 delete mode 100644 examples_pc/ex13c.out
 delete mode 100644 examples_pc/ex13c.sel
 delete mode 100644 examples_pc/ex14.out
 delete mode 100644 examples_pc/ex14.sel
 delete mode 100644 examples_pc/ex15.out
 delete mode 100644 examples_pc/ex15.sel
 delete mode 100644 examples_pc/ex15a.out
 delete mode 100644 examples_pc/ex15b.out
 delete mode 100644 examples_pc/ex16.out
 delete mode 100644 examples_pc/ex17.out
 delete mode 100644 examples_pc/ex17b.out
 delete mode 100644 examples_pc/ex18.out
 delete mode 100644 examples_pc/ex19.out
 delete mode 100644 examples_pc/ex19b.out
 delete mode 100644 examples_pc/ex2.out
 delete mode 100644 examples_pc/ex2.sel
 delete mode 100644 examples_pc/ex20a.out
 delete mode 100644 examples_pc/ex20b.out
 delete mode 100644 examples_pc/ex21.out
 delete mode 100644 examples_pc/ex22.out
 delete mode 100644 examples_pc/ex2b.out
 delete mode 100644 examples_pc/ex3.out
 delete mode 100644 examples_pc/ex4.out
 delete mode 100644 examples_pc/ex5.out
 delete mode 100644 examples_pc/ex5.sel
 delete mode 100644 examples_pc/ex6.out
 delete mode 100644 examples_pc/ex6A-B.sel
 delete mode 100644 examples_pc/ex6C.sel
 delete mode 100644 examples_pc/ex7.out
 delete mode 100644 examples_pc/ex7.sel
 delete mode 100644 examples_pc/ex8.out
 delete mode 100644 examples_pc/ex8.sel
 delete mode 100644 examples_pc/ex9.out
 delete mode 100644 examples_pc/ex9.sel

diff --git a/examples_pc/ex1.out b/examples_pc/ex1.out
deleted file mode 100644
index 6f36c1f3..00000000
--- a/examples_pc/ex1.out
+++ /dev/null
@@ -1,331 +0,0 @@
-   Input file: ..\examples\ex1
-  Output file: ex1.out
-Database file: ..\database\phreeqc.dat
-
-------------------
-Reading data base.
-------------------
-
-	SOLUTION_MASTER_SPECIES
-	SOLUTION_SPECIES
-	PHASES
-	EXCHANGE_MASTER_SPECIES
-	EXCHANGE_SPECIES
-	SURFACE_MASTER_SPECIES
-	SURFACE_SPECIES
-	RATES
-	END
-------------------------------------
-Reading input data for simulation 1.
-------------------------------------
-
-	TITLE Example 1.--Add uranium and speciate seawater.
-	SOLUTION 1  SEAWATER FROM NORDSTROM AND OTHERS (1979)
-	        units   ppm
-	        pH      8.22
-	        pe      8.451
-	        density 1.023
-	        temp    25.0
-	        redox   O(0)/O(-2)
-	        Ca              412.3
-	        Mg              1291.8
-	        Na              10768.0
-	        K               399.1
-	        Fe              0.002
-	        Mn              0.0002  pe
-	        Si              4.28
-	        Cl              19353.0
-	        Alkalinity      141.682 as HCO3
-	        S(6)            2712.0
-	        N(5)            0.29    gfw   62.0
-	        N(-3)           0.03    as    NH4
-	        U               3.3     ppb   N(5)/N(-3)
-	        O(0)            1.0     O2(g) -0.7
-	SOLUTION_MASTER_SPECIES
-	        U       U+4     0.0     238.0290     238.0290
-	        U(4)    U+4     0.0     238.0290
-	        U(5)    UO2+    0.0     238.0290
-	        U(6)    UO2+2   0.0     238.0290
-	SOLUTION_SPECIES
-	        U+4 = U+4
-	                log_k          0.0
-	        U+4 + 4 H2O = U(OH)4 + 4 H+
-	                log_k          -8.538
-	                delta_h        24.760 kcal
-	        U+4 + 5 H2O = U(OH)5- + 5 H+
-	                log_k          -13.147
-	                delta_h        27.580 kcal
-	        U+4 + 2 H2O = UO2+ + 4 H+ + e-
-	                log_k          -6.432
-	                delta_h        31.130 kcal
-	        U+4 + 2 H2O = UO2+2 + 4 H+ + 2 e-
-	                log_k          -9.217
-	                delta_h        34.430 kcal
-	        UO2+2 + H2O = UO2OH+ + H+
-	                log_k          -5.782
-	                delta_h        11.015 kcal
-	        2UO2+2 + 2H2O = (UO2)2(OH)2+2 + 2H+
-	                log_k          -5.626
-	                delta_h        -36.04 kcal
-	        3UO2+2 + 5H2O = (UO2)3(OH)5+ + 5H+
-	                log_k          -15.641
-	                delta_h        -44.27 kcal
-	        UO2+2 + CO3-2 = UO2CO3
-	                log_k          10.064
-	                delta_h        0.84 kcal
-	        UO2+2 + 2CO3-2 = UO2(CO3)2-2
-	                log_k          16.977
-	                delta_h        3.48 kcal
-	        UO2+2 + 3CO3-2 = UO2(CO3)3-4
-	                log_k          21.397
-	                delta_h        -8.78 kcal
-	PHASES
-	        Uraninite
-	        UO2 + 4 H+ = U+4 + 2 H2O
-	        log_k          -3.490
-	        delta_h        -18.630 kcal
-	END
------
-TITLE
------
-
- Example 1.--Add uranium and speciate seawater.
-
--------------------------------------------
-Beginning of initial solution calculations.
--------------------------------------------
-
-Initial solution 1.	SEAWATER FROM NORDSTROM AND OTHERS (1979)
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	Alkalinity       2.406e-003  2.406e-003
-	Ca               1.066e-002  1.066e-002
-	Cl               5.657e-001  5.657e-001
-	Fe               3.711e-008  3.711e-008
-	K                1.058e-002  1.058e-002
-	Mg               5.507e-002  5.507e-002
-	Mn               3.773e-009  3.773e-009
-	N(-3)            1.724e-006  1.724e-006
-	N(5)             4.847e-006  4.847e-006
-	Na               4.854e-001  4.854e-001
-	O(0)             4.377e-004  4.377e-004  Equilibrium with O2(g)
-	S(6)             2.926e-002  2.926e-002
-	Si               7.382e-005  7.382e-005
-	U                1.437e-008  1.437e-008
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   8.220    
-                                       pe  =   8.451    
-       Specific Conductance (uS/cm, 25 oC) = 53257
-                          Density (g/cm3)  =   1.02327
-                               Volume (L)  =   1.01473
-                        Activity of water  =   0.981
-                           Ionic strength  =  6.745e-001
-                       Mass of water (kg)  =  1.000e+000
-                    Total carbon (mol/kg)  =  2.257e-003
-                       Total CO2 (mol/kg)  =  2.257e-003
-                      Temperature (deg C)  =  25.00
-                  Electrical balance (eq)  =  7.936e-004
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.07
-                               Iterations  =   7
-                                  Total H  = 1.110149e+002
-                                  Total O  = 5.563077e+001
-
----------------------------------Redox couples---------------------------------
-
-	Redox couple             pe  Eh (volts)
-
-	N(-3)/N(5)           4.6750      0.2766
-	O(-2)/O(0)          12.4062      0.7339
-
-----------------------------Distribution of species----------------------------
-
-                                               Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
-
-   OH-            2.705e-006  1.647e-006    -5.568    -5.783    -0.215     -2.63
-   H+             7.983e-009  6.026e-009    -8.098    -8.220    -0.122      0.00
-   H2O            5.551e+001  9.806e-001     1.744    -0.009     0.000     18.07
-C(4)         2.257e-003
-   HCO3-          1.238e-003  8.359e-004    -2.907    -3.078    -0.170     27.87
-   NaHCO3         6.168e-004  7.205e-004    -3.210    -3.142     0.067     19.41
-   MgHCO3+        2.136e-004  1.343e-004    -3.670    -3.872    -0.201      5.82
-   MgCO3          7.301e-005  8.527e-005    -4.137    -4.069     0.067    -17.09
-   CaHCO3+        3.717e-005  2.572e-005    -4.430    -4.590    -0.160      9.96
-   CO3-2          3.128e-005  6.506e-006    -4.505    -5.187    -0.682     -0.34
-   CaCO3          2.256e-005  2.636e-005    -4.647    -4.579     0.067    -14.60
-   NaCO3-         1.477e-005  9.972e-006    -4.831    -5.001    -0.170      1.77
-   CO2            9.887e-006  1.155e-005    -5.005    -4.937     0.067     30.26
-   UO2(CO3)3-4    1.221e-008  1.143e-010    -7.913    -9.942    -2.029     (0)  
-   UO2(CO3)2-2    2.148e-009  6.681e-010    -8.668    -9.175    -0.507     (0)  
-   MnCO3          2.157e-010  2.519e-010    -9.666    -9.599     0.067     (0)  
-   MnHCO3+        5.475e-011  3.631e-011   -10.262   -10.440    -0.178     (0)  
-   UO2CO3         1.074e-011  1.255e-011   -10.969   -10.901     0.067     (0)  
-   FeCO3          1.498e-020  1.749e-020   -19.825   -19.757     0.067     (0)  
-   FeHCO3+        1.255e-020  9.369e-021   -19.902   -20.028    -0.127     (0)  
-Ca           1.066e-002
-   Ca+2           9.645e-003  2.412e-003    -2.016    -2.618    -0.602    -16.70
-   CaSO4          9.560e-004  1.117e-003    -3.020    -2.952     0.067      7.50
-   CaHCO3+        3.717e-005  2.572e-005    -4.430    -4.590    -0.160      9.96
-   CaCO3          2.256e-005  2.636e-005    -4.647    -4.579     0.067    -14.60
-   CaOH+          8.721e-008  6.513e-008    -7.059    -7.186    -0.127     (0)  
-   CaHSO4+        5.922e-011  4.422e-011   -10.228   -10.354    -0.127     (0)  
-Cl           5.657e-001
-   Cl-            5.657e-001  3.568e-001    -0.247    -0.448    -0.200     18.79
-   MnCl+          1.068e-009  7.086e-010    -8.971    -9.150    -0.178      7.01
-   MnCl2          9.449e-011  1.104e-010   -10.025    -9.957     0.067     (0)  
-   MnCl3-         1.635e-011  1.085e-011   -10.786   -10.965    -0.178     (0)  
-   FeCl+2         1.519e-018  2.939e-019   -17.819   -18.532    -0.713     (0)  
-   FeCl2+         7.062e-019  4.684e-019   -18.151   -18.329    -0.178     (0)  
-   FeCl+          7.393e-020  5.521e-020   -19.131   -19.258    -0.127     (0)  
-   FeCl3          1.431e-020  1.671e-020   -19.844   -19.777     0.067     (0)  
-Fe(2)        6.437e-019
-   Fe+2           4.891e-019  1.121e-019   -18.311   -18.950    -0.640    -20.66
-   FeCl+          7.393e-020  5.521e-020   -19.131   -19.258    -0.127     (0)  
-   FeSO4          4.443e-020  5.190e-020   -19.352   -19.285     0.067     (0)  
-   FeCO3          1.498e-020  1.749e-020   -19.825   -19.757     0.067     (0)  
-   FeHCO3+        1.255e-020  9.369e-021   -19.902   -20.028    -0.127     (0)  
-   FeOH+          8.697e-021  5.768e-021   -20.061   -20.239    -0.178     (0)  
-   Fe(OH)2        6.840e-024  7.989e-024   -23.165   -23.097     0.067     (0)  
-   Fe(OH)3-       7.283e-026  4.830e-026   -25.138   -25.316    -0.178     (0)  
-   FeHSO4+        2.752e-027  2.056e-027   -26.560   -26.687    -0.127     (0)  
-Fe(3)        3.711e-008
-   Fe(OH)3        2.771e-008  3.237e-008    -7.557    -7.490     0.067     (0)  
-   Fe(OH)4-       7.114e-009  4.804e-009    -8.148    -8.318    -0.170     (0)  
-   Fe(OH)2+       2.286e-009  1.544e-009    -8.641    -8.811    -0.170     (0)  
-   FeOH+2         1.481e-013  2.865e-014   -12.830   -13.543    -0.713     (0)  
-   FeCl+2         1.519e-018  2.939e-019   -17.819   -18.532    -0.713     (0)  
-   FeSO4+         1.174e-018  7.786e-019   -17.930   -18.109    -0.178     (0)  
-   FeCl2+         7.062e-019  4.684e-019   -18.151   -18.329    -0.178     (0)  
-   Fe+3           3.431e-019  2.727e-020   -18.465   -19.564    -1.100     (0)  
-   Fe(SO4)2-      5.939e-020  4.435e-020   -19.226   -19.353    -0.127     (0)  
-   FeCl3          1.431e-020  1.671e-020   -19.844   -19.777     0.067     (0)  
-   Fe2(OH)2+4     2.360e-024  2.210e-026   -23.627   -25.656    -2.029     (0)  
-   FeHSO4+2       4.039e-026  1.256e-026   -25.394   -25.901    -0.507     (0)  
-   Fe3(OH)4+5     1.054e-029  7.129e-033   -28.977   -32.147    -3.170     (0)  
-H(0)         0.000e+000
-   H2             0.000e+000  0.000e+000   -44.470   -44.402     0.067     28.61
-K            1.058e-002
-   K+             1.040e-002  6.483e-003    -1.983    -2.188    -0.205      9.66
-   KSO4-          1.756e-004  1.186e-004    -3.755    -3.926    -0.170     (0)  
-Mg           5.507e-002
-   Mg+2           4.759e-002  1.374e-002    -1.322    -1.862    -0.540    -20.41
-   MgSO4          7.178e-003  8.384e-003    -2.144    -2.077     0.067      5.84
-   MgHCO3+        2.136e-004  1.343e-004    -3.670    -3.872    -0.201      5.82
-   MgCO3          7.301e-005  8.527e-005    -4.137    -4.069     0.067    -17.09
-   MgOH+          1.152e-005  8.116e-006    -4.939    -5.091    -0.152     (0)  
-Mn(2)        3.773e-009
-   Mn+2           2.127e-009  4.875e-010    -8.672    -9.312    -0.640    -15.99
-   MnCl+          1.068e-009  7.086e-010    -8.971    -9.150    -0.178      7.01
-   MnCO3          2.157e-010  2.519e-010    -9.666    -9.599     0.067     (0)  
-   MnSO4          1.932e-010  2.257e-010    -9.714    -9.646     0.067      4.99
-   MnCl2          9.449e-011  1.104e-010   -10.025    -9.957     0.067     (0)  
-   MnHCO3+        5.475e-011  3.631e-011   -10.262   -10.440    -0.178     (0)  
-   MnCl3-         1.635e-011  1.085e-011   -10.786   -10.965    -0.178     (0)  
-   MnOH+          3.074e-012  2.039e-012   -11.512   -11.691    -0.178     (0)  
-   Mn(OH)3-       5.020e-020  3.329e-020   -19.299   -19.478    -0.178     (0)  
-   Mn(NO3)2       1.344e-020  1.570e-020   -19.871   -19.804     0.067     (0)  
-Mn(3)        5.354e-026
-   Mn+3           5.354e-026  4.255e-027   -25.271   -26.371    -1.100     (0)  
-N(-3)        1.724e-006
-   NH4+           1.610e-006  9.049e-007    -5.793    -6.043    -0.250     18.44
-   NH3            7.327e-008  8.558e-008    -7.135    -7.068     0.067     24.46
-   NH4SO4-        4.064e-008  3.035e-008    -7.391    -7.518    -0.127     (0)  
-N(5)         4.847e-006
-   NO3-           4.847e-006  2.845e-006    -5.314    -5.546    -0.232     30.32
-   Mn(NO3)2       1.344e-020  1.570e-020   -19.871   -19.804     0.067     (0)  
-Na           4.854e-001
-   Na+            4.781e-001  3.431e-001    -0.320    -0.465    -0.144     -0.58
-   NaSO4-         6.631e-003  4.478e-003    -2.178    -2.349    -0.170     22.62
-   NaHCO3         6.168e-004  7.205e-004    -3.210    -3.142     0.067     19.41
-   NaCO3-         1.477e-005  9.972e-006    -4.831    -5.001    -0.170      1.77
-   NaOH           4.839e-017  5.652e-017   -16.315   -16.248     0.067     (0)  
-O(0)         4.377e-004
-   O2             2.188e-004  2.556e-004    -3.660    -3.592     0.067     30.40
-S(6)         2.926e-002
-   SO4-2          1.432e-002  2.604e-003    -1.844    -2.584    -0.740     16.99
-   MgSO4          7.178e-003  8.384e-003    -2.144    -2.077     0.067      5.84
-   NaSO4-         6.631e-003  4.478e-003    -2.178    -2.349    -0.170     22.62
-   CaSO4          9.560e-004  1.117e-003    -3.020    -2.952     0.067      7.50
-   KSO4-          1.756e-004  1.186e-004    -3.755    -3.926    -0.170     (0)  
-   NH4SO4-        4.064e-008  3.035e-008    -7.391    -7.518    -0.127     (0)  
-   HSO4-          2.042e-009  1.525e-009    -8.690    -8.817    -0.127     40.96
-   MnSO4          1.932e-010  2.257e-010    -9.714    -9.646     0.067      4.99
-   CaHSO4+        5.922e-011  4.422e-011   -10.228   -10.354    -0.127     (0)  
-   FeSO4+         1.174e-018  7.786e-019   -17.930   -18.109    -0.178     (0)  
-   Fe(SO4)2-      5.939e-020  4.435e-020   -19.226   -19.353    -0.127     (0)  
-   FeSO4          4.443e-020  5.190e-020   -19.352   -19.285     0.067     (0)  
-   FeHSO4+2       4.039e-026  1.256e-026   -25.394   -25.901    -0.507     (0)  
-   FeHSO4+        2.752e-027  2.056e-027   -26.560   -26.687    -0.127     (0)  
-Si           7.382e-005
-   H4SiO4         7.061e-005  8.248e-005    -4.151    -4.084     0.067     52.08
-   H3SiO4-        3.210e-006  2.018e-006    -5.494    -5.695    -0.201     28.72
-   H2SiO4-2       1.095e-010  2.278e-011    -9.960   -10.642    -0.682     (0)  
-U(4)         1.830e-021
-   U(OH)5-        1.830e-021  1.367e-021   -20.738   -20.864    -0.127     (0)  
-   U(OH)4         2.922e-025  3.413e-025   -24.534   -24.467     0.067     (0)  
-   U+4            0.000e+000  0.000e+000   -46.746   -48.775    -2.029     (0)  
-U(5)         2.871e-018
-   UO2+           2.871e-018  2.144e-018   -17.542   -17.669    -0.127     (0)  
-U(6)         1.437e-008
-   UO2(CO3)3-4    1.221e-008  1.143e-010    -7.913    -9.942    -2.029     (0)  
-   UO2(CO3)2-2    2.148e-009  6.681e-010    -8.668    -9.175    -0.507     (0)  
-   UO2CO3         1.074e-011  1.255e-011   -10.969   -10.901     0.067     (0)  
-   UO2OH+         5.991e-014  4.474e-014   -13.222   -13.349    -0.127     (0)  
-   UO2+2          5.350e-016  1.664e-016   -15.272   -15.779    -0.507     (0)  
-   (UO2)2(OH)2+2  5.579e-021  1.736e-021   -20.253   -20.761    -0.507     (0)  
-   (UO2)3(OH)5+   1.610e-022  1.203e-022   -21.793   -21.920    -0.127     (0)  
-
-------------------------------Saturation indices-------------------------------
-
-	Phase               SI   log IAP   log K(298 K,   1 atm)
-
-	Anhydrite        -0.92     -5.20   -4.28  CaSO4
-	Aragonite         0.53     -7.80   -8.34  CaCO3
-	Calcite           0.68     -7.80   -8.48  CaCO3
-	Chalcedony       -0.52     -4.07   -3.55  SiO2
-	Chrysotile        3.36     35.56   32.20  Mg3Si2O5(OH)4
-	CO2(g)           -3.48     -4.94   -1.46  CO2
-	Dolomite          2.24    -14.85  -17.09  CaMg(CO3)2
-	Fe(OH)3(a)        0.18      5.07    4.89  Fe(OH)3
-	Goethite          6.08      5.08   -1.00  FeOOH
-	Gypsum           -0.64     -5.22   -4.58  CaSO4:2H2O
-	H2(g)           -41.30    -44.40   -3.10  H2
-	H2O(g)           -1.51     -0.01    1.50  H2O
-	Halite           -2.48     -0.91    1.57  NaCl
-	Hausmannite       1.57     62.60   61.03  Mn3O4
-	Hematite         14.17     10.17   -4.01  Fe2O3
-	Jarosite-K       -7.57    -16.78   -9.21  KFe3(SO4)2(OH)6
-	Manganite         2.40     27.74   25.34  MnOOH
-	Melanterite     -19.39    -21.59   -2.21  FeSO4:7H2O
-	NH3(g)           -8.86     -7.07    1.80  NH3
-	O2(g)            -0.70     -3.59   -2.89  O2	 Pressure   0.2 atm, phi 1.000.
-	Pyrochroite      -8.09      7.11   15.20  Mn(OH)2
-	Pyrolusite        6.97     48.35   41.38  MnO2:H2O
-	Quartz           -0.09     -4.07   -3.98  SiO2
-	Rhodochrosite    -3.37    -14.50  -11.13  MnCO3
-	Sepiolite         1.15     16.91   15.76  Mg2Si3O7.5OH:3H2O
-	Sepiolite(d)     -1.75     16.91   18.66  Mg2Si3O7.5OH:3H2O
-	Siderite        -13.25    -24.14  -10.89  FeCO3
-	SiO2(a)          -1.35     -4.07   -2.71  SiO2
-	Sylvite          -3.54     -2.64    0.90  KCl
-	Talc              6.03     27.43   21.40  Mg3Si4O10(OH)2
-	Uraninite       -12.42    -15.91   -3.49  UO2
-
-
-------------------
-End of simulation.
-------------------
-
-------------------------------------
-Reading input data for simulation 2.
-------------------------------------
-
--------------------------------
-End of Run after 0.521 Seconds.
--------------------------------
-
diff --git a/examples_pc/ex10.out b/examples_pc/ex10.out
deleted file mode 100644
index 02abe7dd..00000000
--- a/examples_pc/ex10.out
+++ /dev/null
@@ -1,8418 +0,0 @@
-   Input file: ..\examples\ex10
-  Output file: ex10.out
-Database file: ..\database\phreeqc.dat
-
-------------------
-Reading data base.
-------------------
-
-	SOLUTION_MASTER_SPECIES
-	SOLUTION_SPECIES
-	PHASES
-	EXCHANGE_MASTER_SPECIES
-	EXCHANGE_SPECIES
-	SURFACE_MASTER_SPECIES
-	SURFACE_SPECIES
-	RATES
-	END
-------------------------------------
-Reading input data for simulation 1.
-------------------------------------
-
-	TITLE Example 10.--Solid solution of strontianite and aragonite.
-	PHASES
-	        Strontianite
-	                SrCO3 = CO3-2 + Sr+2
-	                log_k           -9.271
-	        Aragonite
-	                CaCO3 = CO3-2 + Ca+2
-	                log_k           -8.336
-	END
------
-TITLE
------
-
- Example 10.--Solid solution of strontianite and aragonite.
-
-------------------
-End of simulation.
-------------------
-
-------------------------------------
-Reading input data for simulation 2.
-------------------------------------
-
-	SOLID_SOLUTIONS 1
-	        Ca(x)Sr(1-x)CO3 
-	                comp1   Aragonite       0 
-	                comp2   Strontianite    0 
-	                gugg_nondimensional   3.43    -1.82
-	END
----------------------------------------------
-Description of Solid Solution Ca(x)Sr(1-x)CO3
----------------------------------------------
-
-	                              Temperature: 298.15 kelvin
-	                       A0 (dimensionless): 3.43
-	                       A1 (dimensionless): -1.82
-	                              A0 (kJ/mol): 8.50307
-	                              A1 (kJ/mol): -4.51183
-
-	    Critical mole-fraction of component 2: 0.297625
-	                     Critical temperature: 703.036 kelvin
-
-(The critical temperature calculation assumes that the Guggenheim model
-defined at 298.15 kelvin is valid at the critical temperature.)
-
-
-	 Spinodal-gap mole fractions, component 2: 0.0654427	0.619798
-	   Miscibility-gap fractions, component 2: 0.0048032	0.857863
-
-			Eutectic Point Calculations
-
-	     Aqueous activity ratio (comp2/comp1): 0.0981043
-	 Log aqueous activity ratio (comp2/comp1): -1.00831
-	 Aqueous activity fraction of component 2: 0.0893397
-	                    Log IAP (component 2): -9.34631
-	                    Log IAP (component 1): -8.338
-	                               Log Sum Pi: -8.29736
-
-Local minimum in the solidus curve corresponding to a maximum
-in the minimum stoichiometric saturation curve.
-
-	       Solid mole fraction of component 2: 0.198353
-	                    Log IAP (component 2): -8.91133
-	                    Log IAP (component 1): -8.30479
-	                               Log Sum Pi: -8.20877
-------------------
-End of simulation.
-------------------
-
-------------------------------------
-Reading input data for simulation 3.
-------------------------------------
-
-	SOLUTION 1
-	        units mmol/kgw
-	        pH 5.93 charge
-	        Ca      3.932
-	        C       7.864
-	EQUILIBRIUM_PHASES 1
-	        CO2(g) -0.01265 10
-	        Aragonite
-	SAVE solution 1
-	END
--------------------------------------------
-Beginning of initial solution calculations.
--------------------------------------------
-
-Initial solution 1.	
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	C                7.864e-003  7.864e-003
-	Ca               3.932e-003  3.932e-003
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   7.969      Charge balance
-                                       pe  =   4.000    
-       Specific Conductance (uS/cm, 25 oC) = 677
-                          Density (g/cm3)  =   0.99755
-                               Volume (L)  =   1.00347
-                        Activity of water  =   1.000
-                           Ionic strength  =  1.105e-002
-                       Mass of water (kg)  =  1.000e+000
-                 Total alkalinity (eq/kg)  =  7.864e-003
-                       Total CO2 (mol/kg)  =  7.864e-003
-                      Temperature (deg C)  =  25.00
-                  Electrical balance (eq)  =  9.333e-017
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
-                               Iterations  =   9
-                                  Total H  = 1.110200e+002
-                                  Total O  = 5.552965e+001
-
-----------------------------Distribution of species----------------------------
-
-                                               Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
-
-   OH-            1.051e-006  9.415e-007    -5.978    -6.026    -0.048     -4.03
-   H+             1.181e-008  1.075e-008    -7.928    -7.969    -0.041      0.00
-   H2O            5.551e+001  9.998e-001     1.744    -0.000     0.000     18.07
-C(-4)        0.000e+000
-   CH4            0.000e+000  0.000e+000   -75.157   -75.156     0.001     32.22
-C(4)         7.864e-003
-   HCO3-          7.326e-003  6.602e-003    -2.135    -2.180    -0.045     24.70
-   CaHCO3+        2.211e-004  1.996e-004    -3.655    -3.700    -0.044      9.73
-   CO2            1.592e-004  1.596e-004    -3.798    -3.797     0.001     30.26
-   CaCO3          1.144e-004  1.147e-004    -3.942    -3.940     0.001    -14.60
-   CO3-2          4.368e-005  2.880e-005    -4.360    -4.541    -0.181     -4.08
-Ca           3.932e-003
-   Ca+2           3.596e-003  2.370e-003    -2.444    -2.625    -0.181    -17.91
-   CaHCO3+        2.211e-004  1.996e-004    -3.655    -3.700    -0.044      9.73
-   CaCO3          1.144e-004  1.147e-004    -3.942    -3.940     0.001    -14.60
-   CaOH+          4.076e-008  3.659e-008    -7.390    -7.437    -0.047     (0)  
-H(0)         1.632e-027
-   H2             8.158e-028  8.178e-028   -27.088   -27.087     0.001     28.61
-O(0)         1.243e-038
-   O2             6.214e-039  6.230e-039   -38.207   -38.205     0.001     30.40
-
-------------------------------Saturation indices-------------------------------
-
-	Phase               SI   log IAP   log K(298 K,   1 atm)
-
-	Aragonite         1.17     -7.17   -8.34  CaCO3
-	Calcite           1.31     -7.17   -8.48  CaCO3
-	CH4(g)          -72.31    -75.16   -2.84  CH4
-	CO2(g)           -2.34     -3.80   -1.46  CO2
-	H2(g)           -23.99    -27.09   -3.10  H2
-	H2O(g)           -1.50     -0.00    1.50  H2O
-	O2(g)           -35.31    -38.21   -2.89  O2
-
-
------------------------------------------
-Beginning of batch-reaction calculations.
------------------------------------------
-
-Reaction step 1.
-
-Using solution 1.	
-Using pure phase assemblage 1.	
-
--------------------------------Phase assemblage--------------------------------
-
-                                                      Moles in assemblage
-Phase               SI  log IAP  log K(T, P)   Initial       Final       Delta
-
-Aragonite         0.00    -8.34     -8.34   1.000e+001  9.993e+000 -6.659e-003
-CO2(g)           -0.01    -1.48     -1.46   1.000e+001  9.960e+000 -3.990e-002
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	C                5.443e-002  5.443e-002
-	Ca               1.059e-002  1.059e-002
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   6.059      Charge balance
-                                       pe  =  11.993      Adjusted to redox equilibrium
-       Specific Conductance (uS/cm, 25 oC) = 1702
-                          Density (g/cm3)  =   0.99887
-                               Volume (L)  =   1.00686
-                        Activity of water  =   0.999
-                           Ionic strength  =  2.921e-002
-                       Mass of water (kg)  =  9.999e-001
-                 Total alkalinity (eq/kg)  =  2.118e-002
-                       Total CO2 (mol/kg)  =  5.443e-002
-                      Temperature (deg C)  =  25.00
-                  Electrical balance (eq)  =  1.696e-011
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
-                               Iterations  =  10
-                                  Total H  = 1.110200e+002
-                                  Total O  = 5.562944e+001
-
-----------------------------Distribution of species----------------------------
-
-                                               Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
-
-   H+             9.966e-007  8.722e-007    -6.001    -6.059    -0.058      0.00
-   OH-            1.371e-008  1.159e-008    -7.863    -7.936    -0.073     -3.95
-   H2O            5.551e+001  9.989e-001     1.744    -0.000     0.000     18.07
-C(-4)        0.000e+000
-   CH4            0.000e+000  0.000e+000  -121.508  -121.505     0.003     32.22
-C(4)         5.443e-002
-   CO2            3.326e-002  3.348e-002    -1.478    -1.475     0.003     30.26
-   HCO3-          1.989e-002  1.705e-002    -1.701    -1.768    -0.067     24.83
-   CaHCO3+        1.272e-003  1.095e-003    -2.896    -2.961    -0.065      9.77
-   CaCO3          7.698e-006  7.750e-006    -5.114    -5.111     0.003    -14.60
-   CO3-2          1.698e-006  9.170e-007    -5.770    -6.038    -0.268     -3.80
-Ca           1.059e-002
-   Ca+2           9.313e-003  5.031e-003    -2.031    -2.298    -0.267    -17.74
-   CaHCO3+        1.272e-003  1.095e-003    -2.896    -2.961    -0.065      9.77
-   CaCO3          7.698e-006  7.750e-006    -5.114    -5.111     0.003    -14.60
-   CaOH+          1.123e-009  9.562e-010    -8.949    -9.019    -0.070     (0)  
-H(0)         1.104e-039
-   H2             5.519e-040  5.556e-040   -39.258   -39.255     0.003     28.61
-O(0)         2.677e-014
-   O2             1.339e-014  1.348e-014   -13.873   -13.870     0.003     30.40
-
-------------------------------Saturation indices-------------------------------
-
-	Phase               SI   log IAP   log K(298 K,   1 atm)
-
-	Aragonite         0.00     -8.34   -8.34  CaCO3
-	Calcite           0.14     -8.34   -8.48  CaCO3
-	CH4(g)         -118.66   -121.50   -2.84  CH4
-	CO2(g)           -0.01     -1.48   -1.46  CO2	 Pressure   1.0 atm, phi 0.995.
-	H2(g)           -36.15    -39.26   -3.10  H2
-	H2O(g)           -1.50     -0.00    1.50  H2O
-	O2(g)           -10.98    -13.87   -2.89  O2
-
-
-------------------
-End of simulation.
-------------------
-
-------------------------------------
-Reading input data for simulation 4.
-------------------------------------
-
-	USE solution 1
-	USE solid_solution 1
-	REACTION 1
-	        SrCO3   1.0
-	        .005 in 500 steps 
-	PRINT
-	        reset false
-	        user_print true
-	USER_PRINT
-	start
-	  10 sum = (S_S("Strontianite") + S_S("Aragonite"))
-	  20 if sum = 0 THEN GOTO 110
-	  30 xb = S_S("Strontianite")/sum
-	  40 xc = S_S("Aragonite")/sum
-	  50 PRINT "Simulation number:    ", SIM_NO
-	  60 PRINT "Reaction step number: ", STEP_NO
-	  70 PRINT "SrCO3 added:          ", RXN
-	  80 PRINT "Log Sigma pi:         ", LOG10 (ACT("CO3-2") * (ACT("Ca+2") + ACT("Sr+2")))
-	  90 PRINT "XAragonite:           ", xc
-	 100 PRINT "XStrontianite:        ", xb
-	 110 PRINT "XCa:                  ", TOT("Ca")/(TOT("Ca") + TOT("Sr"))
-	 120 PRINT "XSr:                  ", TOT("Sr")/(TOT("Ca") + TOT("Sr"))
-	 130 PRINT "Misc 1:               ", MISC1("Ca(x)Sr(1-x)CO3")
-	 140 PRINT "Misc 2:               ", MISC2("Ca(x)Sr(1-x)CO3")
-	end
-	SELECTED_OUTPUT
-	        file ex10.sel
-	        reset false
-	        reaction true
-	USER_PUNCH
-	heading   lg_SigmaPi X_Arag X_Stront X_Ca_aq X_Sr_aq mol_Misc1 mol_Misc2      mol_Arag mol_Stront
-	start
-	  10 sum = (S_S("Strontianite") + S_S("Aragonite"))
-	  20 if sum = 0 THEN GOTO 60
-	  30 xb = S_S("Strontianite")/(S_S("Strontianite") + S_S("Aragonite"))
-	  40 xc = S_S("Aragonite")/(S_S("Strontianite") + S_S("Aragonite"))
-	  50 REM Sigma Pi
-	  60 PUNCH LOG10(ACT("CO3-2") * (ACT("Ca+2") + ACT("Sr+2")))
-	  70 PUNCH xc                                 # Mole fraction aragonite
-	  80 PUNCH xb                                 # Mole fraction strontianite
-	  90 PUNCH TOT("Ca")/(TOT("Ca") + TOT("Sr"))  # Mole aqueous calcium
-	  100 PUNCH TOT("Sr")/(TOT("Ca") + TOT("Sr")) # Mole aqueous strontium
-	  110 x1 = MISC1("Ca(x)Sr(1-x)CO3")
-	  120 x2 = MISC2("Ca(x)Sr(1-x)CO3")
-	  130 if (xb < x1 OR xb > x2) THEN GOTO 250
-	  140    nc = S_S("Aragonite")
-	  150    nb = S_S("Strontianite")
-	  160    mol2 = ((x1 - 1)/x1)*nb + nc
-	  170    mol2 = mol2 / ( ((x1 -1)/x1)*x2 + (1 - x2))
-	  180    mol1 = (nb - mol2*x2)/x1
-	  190    REM                                 # Moles of misc. end members if in gap
-	  200    PUNCH mol1
-	  210    PUNCH mol2
-	  220    GOTO 300
-	  250    REM                                 # Moles of misc. end members if not in gap
-	  260    PUNCH 1e-10
-	  270    PUNCH 1e-10
-	  300 PUNCH S_S("Aragonite")                 # Moles aragonite
-	  310 PUNCH S_S("Strontianite")              # Moles Strontianite
-	end
-	USER_GRAPH Example 10
-	        -headings x_Aragonite  x_Srontianite
-	        -chart_title "Aragonite-Strontianite Solid Solution"
-	        -axis_titles "Log(SrCO3 added, in moles)" "Log(Mole fraction of component)"
-	        -axis_scale x_axis -5 1 1 1
-	        -axis_scale y_axis -5 0.1 1 1
-	        -connect_simulations true
-	        -start
-	  10 sum = (S_S("Strontianite") + S_S("Aragonite"))
-	  20 IF sum = 0 THEN GOTO 70
-	  30 xb = S_S("Strontianite")/ sum
-	  40 xc = S_S("Aragonite")/ sum
-	  50 PLOT_XY LOG10(RXN), LOG10(xc), line_w = 2, symbol_size = 0
-	  60 PLOT_XY LOG10(RXN), LOG10(xb), line_w = 2, symbol_size = 0
-	  70 rem
-	  -end
-	END     
-----------------------------------User print-----------------------------------
-
-Simulation number:                4 
-Reaction step number:             1 
-SrCO3 added:            1.0000e-005 
-Log Sigma pi:          -8.3356e+000 
-XAragonite:             9.9996e-001 
-XStrontianite:          4.1861e-005 
-XCa:                    9.9906e-001 
-XSr:                    9.4386e-004 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                4 
-Reaction step number:             2 
-SrCO3 added:            2.0000e-005 
-Log Sigma pi:          -8.3352e+000 
-XAragonite:             9.9992e-001 
-XStrontianite:          8.3830e-005 
-XCa:                    9.9811e-001 
-XSr:                    1.8871e-003 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                4 
-Reaction step number:             3 
-SrCO3 added:            3.0000e-005 
-Log Sigma pi:          -8.3348e+000 
-XAragonite:             9.9987e-001 
-XStrontianite:          1.2591e-004 
-XCa:                    9.9717e-001 
-XSr:                    2.8296e-003 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                4 
-Reaction step number:             4 
-SrCO3 added:            4.0000e-005 
-Log Sigma pi:          -8.3345e+000 
-XAragonite:             9.9983e-001 
-XStrontianite:          1.6809e-004 
-XCa:                    9.9623e-001 
-XSr:                    3.7714e-003 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                4 
-Reaction step number:             5 
-SrCO3 added:            5.0000e-005 
-Log Sigma pi:          -8.3341e+000 
-XAragonite:             9.9979e-001 
-XStrontianite:          2.1039e-004 
-XCa:                    9.9529e-001 
-XSr:                    4.7126e-003 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                4 
-Reaction step number:             6 
-SrCO3 added:            6.0000e-005 
-Log Sigma pi:          -8.3337e+000 
-XAragonite:             9.9975e-001 
-XStrontianite:          2.5279e-004 
-XCa:                    9.9435e-001 
-XSr:                    5.6532e-003 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                4 
-Reaction step number:             7 
-SrCO3 added:            7.0000e-005 
-Log Sigma pi:          -8.3333e+000 
-XAragonite:             9.9970e-001 
-XStrontianite:          2.9531e-004 
-XCa:                    9.9341e-001 
-XSr:                    6.5930e-003 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                4 
-Reaction step number:             8 
-SrCO3 added:            8.0000e-005 
-Log Sigma pi:          -8.3329e+000 
-XAragonite:             9.9966e-001 
-XStrontianite:          3.3794e-004 
-XCa:                    9.9247e-001 
-XSr:                    7.5322e-003 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                4 
-Reaction step number:             9 
-SrCO3 added:            9.0000e-005 
-Log Sigma pi:          -8.3325e+000 
-XAragonite:             9.9962e-001 
-XStrontianite:          3.8068e-004 
-XCa:                    9.9153e-001 
-XSr:                    8.4707e-003 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                4 
-Reaction step number:            10 
-SrCO3 added:            1.0000e-004 
-Log Sigma pi:          -8.3322e+000 
-XAragonite:             9.9958e-001 
-XStrontianite:          4.2353e-004 
-XCa:                    9.9059e-001 
-XSr:                    9.4086e-003 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                4 
-Reaction step number:            11 
-SrCO3 added:            1.1000e-004 
-Log Sigma pi:          -8.3318e+000 
-XAragonite:             9.9953e-001 
-XStrontianite:          4.6649e-004 
-XCa:                    9.8965e-001 
-XSr:                    1.0346e-002 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                4 
-Reaction step number:            12 
-SrCO3 added:            1.2000e-004 
-Log Sigma pi:          -8.3314e+000 
-XAragonite:             9.9949e-001 
-XStrontianite:          5.0956e-004 
-XCa:                    9.8872e-001 
-XSr:                    1.1282e-002 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                4 
-Reaction step number:            13 
-SrCO3 added:            1.3000e-004 
-Log Sigma pi:          -8.3310e+000 
-XAragonite:             9.9945e-001 
-XStrontianite:          5.5275e-004 
-XCa:                    9.8778e-001 
-XSr:                    1.2218e-002 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                4 
-Reaction step number:            14 
-SrCO3 added:            1.4000e-004 
-Log Sigma pi:          -8.3306e+000 
-XAragonite:             9.9940e-001 
-XStrontianite:          5.9605e-004 
-XCa:                    9.8685e-001 
-XSr:                    1.3153e-002 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                4 
-Reaction step number:            15 
-SrCO3 added:            1.5000e-004 
-Log Sigma pi:          -8.3302e+000 
-XAragonite:             9.9936e-001 
-XStrontianite:          6.3947e-004 
-XCa:                    9.8591e-001 
-XSr:                    1.4088e-002 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                4 
-Reaction step number:            16 
-SrCO3 added:            1.6000e-004 
-Log Sigma pi:          -8.3299e+000 
-XAragonite:             9.9932e-001 
-XStrontianite:          6.8300e-004 
-XCa:                    9.8498e-001 
-XSr:                    1.5022e-002 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                4 
-Reaction step number:            17 
-SrCO3 added:            1.7000e-004 
-Log Sigma pi:          -8.3295e+000 
-XAragonite:             9.9927e-001 
-XStrontianite:          7.2664e-004 
-XCa:                    9.8405e-001 
-XSr:                    1.5955e-002 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                4 
-Reaction step number:            18 
-SrCO3 added:            1.8000e-004 
-Log Sigma pi:          -8.3291e+000 
-XAragonite:             9.9923e-001 
-XStrontianite:          7.7041e-004 
-XCa:                    9.8311e-001 
-XSr:                    1.6887e-002 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                4 
-Reaction step number:            19 
-SrCO3 added:            1.9000e-004 
-Log Sigma pi:          -8.3287e+000 
-XAragonite:             9.9919e-001 
-XStrontianite:          8.1428e-004 
-XCa:                    9.8218e-001 
-XSr:                    1.7819e-002 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                4 
-Reaction step number:            20 
-SrCO3 added:            2.0000e-004 
-Log Sigma pi:          -8.3283e+000 
-XAragonite:             9.9914e-001 
-XStrontianite:          8.5828e-004 
-XCa:                    9.8125e-001 
-XSr:                    1.8750e-002 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                4 
-Reaction step number:            21 
-SrCO3 added:            2.1000e-004 
-Log Sigma pi:          -8.3279e+000 
-XAragonite:             9.9910e-001 
-XStrontianite:          9.0239e-004 
-XCa:                    9.8032e-001 
-XSr:                    1.9681e-002 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                4 
-Reaction step number:            22 
-SrCO3 added:            2.2000e-004 
-Log Sigma pi:          -8.3275e+000 
-XAragonite:             9.9905e-001 
-XStrontianite:          9.4662e-004 
-XCa:                    9.7939e-001 
-XSr:                    2.0611e-002 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                4 
-Reaction step number:            23 
-SrCO3 added:            2.3000e-004 
-Log Sigma pi:          -8.3272e+000 
-XAragonite:             9.9901e-001 
-XStrontianite:          9.9096e-004 
-XCa:                    9.7846e-001 
-XSr:                    2.1540e-002 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                4 
-Reaction step number:            24 
-SrCO3 added:            2.4000e-004 
-Log Sigma pi:          -8.3268e+000 
-XAragonite:             9.9896e-001 
-XStrontianite:          1.0354e-003 
-XCa:                    9.7753e-001 
-XSr:                    2.2468e-002 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                4 
-Reaction step number:            25 
-SrCO3 added:            2.5000e-004 
-Log Sigma pi:          -8.3264e+000 
-XAragonite:             9.9892e-001 
-XStrontianite:          1.0800e-003 
-XCa:                    9.7660e-001 
-XSr:                    2.3396e-002 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                4 
-Reaction step number:            26 
-SrCO3 added:            2.6000e-004 
-Log Sigma pi:          -8.3260e+000 
-XAragonite:             9.9888e-001 
-XStrontianite:          1.1247e-003 
-XCa:                    9.7568e-001 
-XSr:                    2.4323e-002 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                4 
-Reaction step number:            27 
-SrCO3 added:            2.7000e-004 
-Log Sigma pi:          -8.3256e+000 
-XAragonite:             9.9883e-001 
-XStrontianite:          1.1695e-003 
-XCa:                    9.7475e-001 
-XSr:                    2.5250e-002 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                4 
-Reaction step number:            28 
-SrCO3 added:            2.8000e-004 
-Log Sigma pi:          -8.3252e+000 
-XAragonite:             9.9879e-001 
-XStrontianite:          1.2145e-003 
-XCa:                    9.7382e-001 
-XSr:                    2.6176e-002 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                4 
-Reaction step number:            29 
-SrCO3 added:            2.9000e-004 
-Log Sigma pi:          -8.3248e+000 
-XAragonite:             9.9874e-001 
-XStrontianite:          1.2596e-003 
-XCa:                    9.7290e-001 
-XSr:                    2.7101e-002 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                4 
-Reaction step number:            30 
-SrCO3 added:            3.0000e-004 
-Log Sigma pi:          -8.3245e+000 
-XAragonite:             9.9870e-001 
-XStrontianite:          1.3047e-003 
-XCa:                    9.7197e-001 
-XSr:                    2.8025e-002 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                4 
-Reaction step number:            31 
-SrCO3 added:            3.1000e-004 
-Log Sigma pi:          -8.3241e+000 
-XAragonite:             9.9865e-001 
-XStrontianite:          1.3501e-003 
-XCa:                    9.7105e-001 
-XSr:                    2.8949e-002 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                4 
-Reaction step number:            32 
-SrCO3 added:            3.2000e-004 
-Log Sigma pi:          -8.3237e+000 
-XAragonite:             9.9860e-001 
-XStrontianite:          1.3955e-003 
-XCa:                    9.7013e-001 
-XSr:                    2.9872e-002 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                4 
-Reaction step number:            33 
-SrCO3 added:            3.3000e-004 
-Log Sigma pi:          -8.3233e+000 
-XAragonite:             9.9856e-001 
-XStrontianite:          1.4410e-003 
-XCa:                    9.6921e-001 
-XSr:                    3.0795e-002 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                4 
-Reaction step number:            34 
-SrCO3 added:            3.4000e-004 
-Log Sigma pi:          -8.3229e+000 
-XAragonite:             9.9851e-001 
-XStrontianite:          1.4867e-003 
-XCa:                    9.6828e-001 
-XSr:                    3.1717e-002 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                4 
-Reaction step number:            35 
-SrCO3 added:            3.5000e-004 
-Log Sigma pi:          -8.3225e+000 
-XAragonite:             9.9847e-001 
-XStrontianite:          1.5325e-003 
-XCa:                    9.6736e-001 
-XSr:                    3.2638e-002 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                4 
-Reaction step number:            36 
-SrCO3 added:            3.6000e-004 
-Log Sigma pi:          -8.3221e+000 
-XAragonite:             9.9842e-001 
-XStrontianite:          1.5785e-003 
-XCa:                    9.6644e-001 
-XSr:                    3.3558e-002 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                4 
-Reaction step number:            37 
-SrCO3 added:            3.7000e-004 
-Log Sigma pi:          -8.3218e+000 
-XAragonite:             9.9838e-001 
-XStrontianite:          1.6245e-003 
-XCa:                    9.6552e-001 
-XSr:                    3.4478e-002 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                4 
-Reaction step number:            38 
-SrCO3 added:            3.8000e-004 
-Log Sigma pi:          -8.3214e+000 
-XAragonite:             9.9833e-001 
-XStrontianite:          1.6707e-003 
-XCa:                    9.6460e-001 
-XSr:                    3.5397e-002 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                4 
-Reaction step number:            39 
-SrCO3 added:            3.9000e-004 
-Log Sigma pi:          -8.3210e+000 
-XAragonite:             9.9828e-001 
-XStrontianite:          1.7170e-003 
-XCa:                    9.6368e-001 
-XSr:                    3.6316e-002 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                4 
-Reaction step number:            40 
-SrCO3 added:            4.0000e-004 
-Log Sigma pi:          -8.3206e+000 
-XAragonite:             9.9824e-001 
-XStrontianite:          1.7634e-003 
-XCa:                    9.6277e-001 
-XSr:                    3.7234e-002 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                4 
-Reaction step number:            41 
-SrCO3 added:            4.1000e-004 
-Log Sigma pi:          -8.3202e+000 
-XAragonite:             9.9819e-001 
-XStrontianite:          1.8100e-003 
-XCa:                    9.6185e-001 
-XSr:                    3.8151e-002 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                4 
-Reaction step number:            42 
-SrCO3 added:            4.2000e-004 
-Log Sigma pi:          -8.3198e+000 
-XAragonite:             9.9814e-001 
-XStrontianite:          1.8567e-003 
-XCa:                    9.6093e-001 
-XSr:                    3.9067e-002 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                4 
-Reaction step number:            43 
-SrCO3 added:            4.3000e-004 
-Log Sigma pi:          -8.3194e+000 
-XAragonite:             9.9810e-001 
-XStrontianite:          1.9035e-003 
-XCa:                    9.6002e-001 
-XSr:                    3.9983e-002 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                4 
-Reaction step number:            44 
-SrCO3 added:            4.4000e-004 
-Log Sigma pi:          -8.3191e+000 
-XAragonite:             9.9805e-001 
-XStrontianite:          1.9505e-003 
-XCa:                    9.5910e-001 
-XSr:                    4.0898e-002 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                4 
-Reaction step number:            45 
-SrCO3 added:            4.5000e-004 
-Log Sigma pi:          -8.3187e+000 
-XAragonite:             9.9800e-001 
-XStrontianite:          1.9975e-003 
-XCa:                    9.5819e-001 
-XSr:                    4.1813e-002 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                4 
-Reaction step number:            46 
-SrCO3 added:            4.6000e-004 
-Log Sigma pi:          -8.3183e+000 
-XAragonite:             9.9796e-001 
-XStrontianite:          2.0448e-003 
-XCa:                    9.5727e-001 
-XSr:                    4.2727e-002 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                4 
-Reaction step number:            47 
-SrCO3 added:            4.7000e-004 
-Log Sigma pi:          -8.3179e+000 
-XAragonite:             9.9791e-001 
-XStrontianite:          2.0921e-003 
-XCa:                    9.5636e-001 
-XSr:                    4.3640e-002 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                4 
-Reaction step number:            48 
-SrCO3 added:            4.8000e-004 
-Log Sigma pi:          -8.3175e+000 
-XAragonite:             9.9786e-001 
-XStrontianite:          2.1396e-003 
-XCa:                    9.5545e-001 
-XSr:                    4.4552e-002 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                4 
-Reaction step number:            49 
-SrCO3 added:            4.9000e-004 
-Log Sigma pi:          -8.3171e+000 
-XAragonite:             9.9781e-001 
-XStrontianite:          2.1872e-003 
-XCa:                    9.5454e-001 
-XSr:                    4.5464e-002 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                4 
-Reaction step number:            50 
-SrCO3 added:            5.0000e-004 
-Log Sigma pi:          -8.3167e+000 
-XAragonite:             9.9777e-001 
-XStrontianite:          2.2349e-003 
-XCa:                    9.5362e-001 
-XSr:                    4.6375e-002 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                4 
-Reaction step number:            51 
-SrCO3 added:            5.1000e-004 
-Log Sigma pi:          -8.3164e+000 
-XAragonite:             9.9772e-001 
-XStrontianite:          2.2828e-003 
-XCa:                    9.5271e-001 
-XSr:                    4.7286e-002 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                4 
-Reaction step number:            52 
-SrCO3 added:            5.2000e-004 
-Log Sigma pi:          -8.3160e+000 
-XAragonite:             9.9767e-001 
-XStrontianite:          2.3308e-003 
-XCa:                    9.5180e-001 
-XSr:                    4.8196e-002 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                4 
-Reaction step number:            53 
-SrCO3 added:            5.3000e-004 
-Log Sigma pi:          -8.3156e+000 
-XAragonite:             9.9762e-001 
-XStrontianite:          2.3790e-003 
-XCa:                    9.5090e-001 
-XSr:                    4.9105e-002 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                4 
-Reaction step number:            54 
-SrCO3 added:            5.4000e-004 
-Log Sigma pi:          -8.3152e+000 
-XAragonite:             9.9757e-001 
-XStrontianite:          2.4272e-003 
-XCa:                    9.4999e-001 
-XSr:                    5.0013e-002 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                4 
-Reaction step number:            55 
-SrCO3 added:            5.5000e-004 
-Log Sigma pi:          -8.3148e+000 
-XAragonite:             9.9752e-001 
-XStrontianite:          2.4756e-003 
-XCa:                    9.4908e-001 
-XSr:                    5.0921e-002 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                4 
-Reaction step number:            56 
-SrCO3 added:            5.6000e-004 
-Log Sigma pi:          -8.3144e+000 
-XAragonite:             9.9748e-001 
-XStrontianite:          2.5242e-003 
-XCa:                    9.4817e-001 
-XSr:                    5.1828e-002 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                4 
-Reaction step number:            57 
-SrCO3 added:            5.7000e-004 
-Log Sigma pi:          -8.3140e+000 
-XAragonite:             9.9743e-001 
-XStrontianite:          2.5729e-003 
-XCa:                    9.4727e-001 
-XSr:                    5.2735e-002 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                4 
-Reaction step number:            58 
-SrCO3 added:            5.8000e-004 
-Log Sigma pi:          -8.3136e+000 
-XAragonite:             9.9738e-001 
-XStrontianite:          2.6217e-003 
-XCa:                    9.4636e-001 
-XSr:                    5.3641e-002 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                4 
-Reaction step number:            59 
-SrCO3 added:            5.9000e-004 
-Log Sigma pi:          -8.3133e+000 
-XAragonite:             9.9733e-001 
-XStrontianite:          2.6707e-003 
-XCa:                    9.4545e-001 
-XSr:                    5.4546e-002 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                4 
-Reaction step number:            60 
-SrCO3 added:            6.0000e-004 
-Log Sigma pi:          -8.3129e+000 
-XAragonite:             9.9728e-001 
-XStrontianite:          2.7198e-003 
-XCa:                    9.4455e-001 
-XSr:                    5.5450e-002 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                4 
-Reaction step number:            61 
-SrCO3 added:            6.1000e-004 
-Log Sigma pi:          -8.3125e+000 
-XAragonite:             9.9723e-001 
-XStrontianite:          2.7690e-003 
-XCa:                    9.4365e-001 
-XSr:                    5.6354e-002 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                4 
-Reaction step number:            62 
-SrCO3 added:            6.2000e-004 
-Log Sigma pi:          -8.3121e+000 
-XAragonite:             9.9718e-001 
-XStrontianite:          2.8184e-003 
-XCa:                    9.4274e-001 
-XSr:                    5.7257e-002 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                4 
-Reaction step number:            63 
-SrCO3 added:            6.3000e-004 
-Log Sigma pi:          -8.3117e+000 
-XAragonite:             9.9713e-001 
-XStrontianite:          2.8680e-003 
-XCa:                    9.4184e-001 
-XSr:                    5.8160e-002 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                4 
-Reaction step number:            64 
-SrCO3 added:            6.4000e-004 
-Log Sigma pi:          -8.3113e+000 
-XAragonite:             9.9708e-001 
-XStrontianite:          2.9176e-003 
-XCa:                    9.4094e-001 
-XSr:                    5.9062e-002 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                4 
-Reaction step number:            65 
-SrCO3 added:            6.5000e-004 
-Log Sigma pi:          -8.3109e+000 
-XAragonite:             9.9703e-001 
-XStrontianite:          2.9674e-003 
-XCa:                    9.4004e-001 
-XSr:                    5.9963e-002 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                4 
-Reaction step number:            66 
-SrCO3 added:            6.6000e-004 
-Log Sigma pi:          -8.3105e+000 
-XAragonite:             9.9698e-001 
-XStrontianite:          3.0174e-003 
-XCa:                    9.3914e-001 
-XSr:                    6.0863e-002 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                4 
-Reaction step number:            67 
-SrCO3 added:            6.7000e-004 
-Log Sigma pi:          -8.3102e+000 
-XAragonite:             9.9693e-001 
-XStrontianite:          3.0675e-003 
-XCa:                    9.3824e-001 
-XSr:                    6.1763e-002 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                4 
-Reaction step number:            68 
-SrCO3 added:            6.8000e-004 
-Log Sigma pi:          -8.3098e+000 
-XAragonite:             9.9688e-001 
-XStrontianite:          3.1178e-003 
-XCa:                    9.3734e-001 
-XSr:                    6.2662e-002 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                4 
-Reaction step number:            69 
-SrCO3 added:            6.9000e-004 
-Log Sigma pi:          -8.3094e+000 
-XAragonite:             9.9683e-001 
-XStrontianite:          3.1681e-003 
-XCa:                    9.3644e-001 
-XSr:                    6.3561e-002 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                4 
-Reaction step number:            70 
-SrCO3 added:            7.0000e-004 
-Log Sigma pi:          -8.3090e+000 
-XAragonite:             9.9678e-001 
-XStrontianite:          3.2187e-003 
-XCa:                    9.3554e-001 
-XSr:                    6.4459e-002 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                4 
-Reaction step number:            71 
-SrCO3 added:            7.1000e-004 
-Log Sigma pi:          -8.3086e+000 
-XAragonite:             9.9673e-001 
-XStrontianite:          3.2694e-003 
-XCa:                    9.3464e-001 
-XSr:                    6.5356e-002 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                4 
-Reaction step number:            72 
-SrCO3 added:            7.2000e-004 
-Log Sigma pi:          -8.3082e+000 
-XAragonite:             9.9668e-001 
-XStrontianite:          3.3202e-003 
-XCa:                    9.3375e-001 
-XSr:                    6.6253e-002 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                4 
-Reaction step number:            73 
-SrCO3 added:            7.3000e-004 
-Log Sigma pi:          -8.3078e+000 
-XAragonite:             9.9663e-001 
-XStrontianite:          3.3712e-003 
-XCa:                    9.3285e-001 
-XSr:                    6.7148e-002 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                4 
-Reaction step number:            74 
-SrCO3 added:            7.4000e-004 
-Log Sigma pi:          -8.3074e+000 
-XAragonite:             9.9658e-001 
-XStrontianite:          3.4223e-003 
-XCa:                    9.3196e-001 
-XSr:                    6.8044e-002 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                4 
-Reaction step number:            75 
-SrCO3 added:            7.5000e-004 
-Log Sigma pi:          -8.3071e+000 
-XAragonite:             9.9653e-001 
-XStrontianite:          3.4736e-003 
-XCa:                    9.3106e-001 
-XSr:                    6.8938e-002 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                4 
-Reaction step number:            76 
-SrCO3 added:            7.6000e-004 
-Log Sigma pi:          -8.3067e+000 
-XAragonite:             9.9647e-001 
-XStrontianite:          3.5250e-003 
-XCa:                    9.3017e-001 
-XSr:                    6.9832e-002 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                4 
-Reaction step number:            77 
-SrCO3 added:            7.7000e-004 
-Log Sigma pi:          -8.3063e+000 
-XAragonite:             9.9642e-001 
-XStrontianite:          3.5766e-003 
-XCa:                    9.2927e-001 
-XSr:                    7.0725e-002 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                4 
-Reaction step number:            78 
-SrCO3 added:            7.8000e-004 
-Log Sigma pi:          -8.3059e+000 
-XAragonite:             9.9637e-001 
-XStrontianite:          3.6283e-003 
-XCa:                    9.2838e-001 
-XSr:                    7.1618e-002 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                4 
-Reaction step number:            79 
-SrCO3 added:            7.9000e-004 
-Log Sigma pi:          -8.3055e+000 
-XAragonite:             9.9632e-001 
-XStrontianite:          3.6802e-003 
-XCa:                    9.2749e-001 
-XSr:                    7.2510e-002 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                4 
-Reaction step number:            80 
-SrCO3 added:            8.0000e-004 
-Log Sigma pi:          -8.3051e+000 
-XAragonite:             9.9627e-001 
-XStrontianite:          3.7323e-003 
-XCa:                    9.2660e-001 
-XSr:                    7.3401e-002 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                4 
-Reaction step number:            81 
-SrCO3 added:            8.1000e-004 
-Log Sigma pi:          -8.3047e+000 
-XAragonite:             9.9622e-001 
-XStrontianite:          3.7845e-003 
-XCa:                    9.2571e-001 
-XSr:                    7.4291e-002 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                4 
-Reaction step number:            82 
-SrCO3 added:            8.2000e-004 
-Log Sigma pi:          -8.3043e+000 
-XAragonite:             9.9616e-001 
-XStrontianite:          3.8368e-003 
-XCa:                    9.2482e-001 
-XSr:                    7.5181e-002 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                4 
-Reaction step number:            83 
-SrCO3 added:            8.3000e-004 
-Log Sigma pi:          -8.3039e+000 
-XAragonite:             9.9611e-001 
-XStrontianite:          3.8893e-003 
-XCa:                    9.2393e-001 
-XSr:                    7.6070e-002 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                4 
-Reaction step number:            84 
-SrCO3 added:            8.4000e-004 
-Log Sigma pi:          -8.3036e+000 
-XAragonite:             9.9606e-001 
-XStrontianite:          3.9420e-003 
-XCa:                    9.2304e-001 
-XSr:                    7.6959e-002 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                4 
-Reaction step number:            85 
-SrCO3 added:            8.5000e-004 
-Log Sigma pi:          -8.3032e+000 
-XAragonite:             9.9601e-001 
-XStrontianite:          3.9948e-003 
-XCa:                    9.2215e-001 
-XSr:                    7.7847e-002 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                4 
-Reaction step number:            86 
-SrCO3 added:            8.6000e-004 
-Log Sigma pi:          -8.3028e+000 
-XAragonite:             9.9595e-001 
-XStrontianite:          4.0478e-003 
-XCa:                    9.2127e-001 
-XSr:                    7.8734e-002 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                4 
-Reaction step number:            87 
-SrCO3 added:            8.7000e-004 
-Log Sigma pi:          -8.3024e+000 
-XAragonite:             9.9590e-001 
-XStrontianite:          4.1009e-003 
-XCa:                    9.2038e-001 
-XSr:                    7.9621e-002 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                4 
-Reaction step number:            88 
-SrCO3 added:            8.8000e-004 
-Log Sigma pi:          -8.3020e+000 
-XAragonite:             9.9585e-001 
-XStrontianite:          4.1542e-003 
-XCa:                    9.1949e-001 
-XSr:                    8.0506e-002 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                4 
-Reaction step number:            89 
-SrCO3 added:            8.9000e-004 
-Log Sigma pi:          -8.3016e+000 
-XAragonite:             9.9579e-001 
-XStrontianite:          4.2077e-003 
-XCa:                    9.1861e-001 
-XSr:                    8.1392e-002 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                4 
-Reaction step number:            90 
-SrCO3 added:            9.0000e-004 
-Log Sigma pi:          -8.3012e+000 
-XAragonite:             9.9574e-001 
-XStrontianite:          4.2613e-003 
-XCa:                    9.1772e-001 
-XSr:                    8.2276e-002 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                4 
-Reaction step number:            91 
-SrCO3 added:            9.1000e-004 
-Log Sigma pi:          -8.3008e+000 
-XAragonite:             9.9568e-001 
-XStrontianite:          4.3151e-003 
-XCa:                    9.1684e-001 
-XSr:                    8.3160e-002 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                4 
-Reaction step number:            92 
-SrCO3 added:            9.2000e-004 
-Log Sigma pi:          -8.3004e+000 
-XAragonite:             9.9563e-001 
-XStrontianite:          4.3690e-003 
-XCa:                    9.1596e-001 
-XSr:                    8.4043e-002 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                4 
-Reaction step number:            93 
-SrCO3 added:            9.3000e-004 
-Log Sigma pi:          -8.3001e+000 
-XAragonite:             9.9558e-001 
-XStrontianite:          4.4231e-003 
-XCa:                    9.1507e-001 
-XSr:                    8.4926e-002 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                4 
-Reaction step number:            94 
-SrCO3 added:            9.4000e-004 
-Log Sigma pi:          -8.2997e+000 
-XAragonite:             9.9552e-001 
-XStrontianite:          4.4774e-003 
-XCa:                    9.1419e-001 
-XSr:                    8.5808e-002 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                4 
-Reaction step number:            95 
-SrCO3 added:            9.5000e-004 
-Log Sigma pi:          -8.2993e+000 
-XAragonite:             9.9547e-001 
-XStrontianite:          4.5319e-003 
-XCa:                    9.1331e-001 
-XSr:                    8.6689e-002 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                4 
-Reaction step number:            96 
-SrCO3 added:            9.6000e-004 
-Log Sigma pi:          -8.2989e+000 
-XAragonite:             9.9541e-001 
-XStrontianite:          4.5865e-003 
-XCa:                    9.1243e-001 
-XSr:                    8.7570e-002 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                4 
-Reaction step number:            97 
-SrCO3 added:            9.7000e-004 
-Log Sigma pi:          -8.2985e+000 
-XAragonite:             9.9536e-001 
-XStrontianite:          4.6412e-003 
-XCa:                    9.1155e-001 
-XSr:                    8.8449e-002 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                4 
-Reaction step number:            98 
-SrCO3 added:            9.8000e-004 
-Log Sigma pi:          -8.2981e+000 
-XAragonite:             9.9530e-001 
-XStrontianite:          4.6962e-003 
-XCa:                    9.1067e-001 
-XSr:                    8.9329e-002 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                4 
-Reaction step number:            99 
-SrCO3 added:            9.9000e-004 
-Log Sigma pi:          -8.2977e+000 
-XAragonite:             9.9525e-001 
-XStrontianite:          4.7513e-003 
-XCa:                    9.0979e-001 
-XSr:                    9.0207e-002 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                4 
-Reaction step number:           100 
-SrCO3 added:            1.0000e-003 
-Log Sigma pi:          -8.2974e+000 
-XAragonite:             9.9426e-001 
-XStrontianite:          5.7398e-003 
-XCa:                    9.0897e-001 
-XSr:                    9.1032e-002 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                4 
-Reaction step number:           101 
-SrCO3 added:            1.0100e-003 
-Log Sigma pi:          -8.2974e+000 
-XAragonite:             9.7912e-001 
-XStrontianite:          2.0883e-002 
-XCa:                    9.0897e-001 
-XSr:                    9.1032e-002 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                4 
-Reaction step number:           102 
-SrCO3 added:            1.0200e-003 
-Log Sigma pi:          -8.2974e+000 
-XAragonite:             9.6443e-001 
-XStrontianite:          3.5571e-002 
-XCa:                    9.0897e-001 
-XSr:                    9.1032e-002 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                4 
-Reaction step number:           103 
-SrCO3 added:            1.0300e-003 
-Log Sigma pi:          -8.2974e+000 
-XAragonite:             9.5017e-001 
-XStrontianite:          4.9826e-002 
-XCa:                    9.0897e-001 
-XSr:                    9.1032e-002 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                4 
-Reaction step number:           104 
-SrCO3 added:            1.0400e-003 
-Log Sigma pi:          -8.2974e+000 
-XAragonite:             9.3633e-001 
-XStrontianite:          6.3665e-002 
-XCa:                    9.0897e-001 
-XSr:                    9.1032e-002 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                4 
-Reaction step number:           105 
-SrCO3 added:            1.0500e-003 
-Log Sigma pi:          -8.2974e+000 
-XAragonite:             9.2289e-001 
-XStrontianite:          7.7107e-002 
-XCa:                    9.0897e-001 
-XSr:                    9.1032e-002 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                4 
-Reaction step number:           106 
-SrCO3 added:            1.0600e-003 
-Log Sigma pi:          -8.2974e+000 
-XAragonite:             9.0983e-001 
-XStrontianite:          9.0168e-002 
-XCa:                    9.0897e-001 
-XSr:                    9.1032e-002 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                4 
-Reaction step number:           107 
-SrCO3 added:            1.0700e-003 
-Log Sigma pi:          -8.2974e+000 
-XAragonite:             8.9713e-001 
-XStrontianite:          1.0287e-001 
-XCa:                    9.0897e-001 
-XSr:                    9.1032e-002 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                4 
-Reaction step number:           108 
-SrCO3 added:            1.0800e-003 
-Log Sigma pi:          -8.2974e+000 
-XAragonite:             8.8479e-001 
-XStrontianite:          1.1521e-001 
-XCa:                    9.0897e-001 
-XSr:                    9.1032e-002 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                4 
-Reaction step number:           109 
-SrCO3 added:            1.0900e-003 
-Log Sigma pi:          -8.2974e+000 
-XAragonite:             8.7278e-001 
-XStrontianite:          1.2722e-001 
-XCa:                    9.0897e-001 
-XSr:                    9.1032e-002 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                4 
-Reaction step number:           110 
-SrCO3 added:            1.1000e-003 
-Log Sigma pi:          -8.2974e+000 
-XAragonite:             8.6109e-001 
-XStrontianite:          1.3891e-001 
-XCa:                    9.0897e-001 
-XSr:                    9.1032e-002 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                4 
-Reaction step number:           111 
-SrCO3 added:            1.1100e-003 
-Log Sigma pi:          -8.2974e+000 
-XAragonite:             8.4970e-001 
-XStrontianite:          1.5030e-001 
-XCa:                    9.0897e-001 
-XSr:                    9.1032e-002 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                4 
-Reaction step number:           112 
-SrCO3 added:            1.1200e-003 
-Log Sigma pi:          -8.2974e+000 
-XAragonite:             8.3862e-001 
-XStrontianite:          1.6138e-001 
-XCa:                    9.0897e-001 
-XSr:                    9.1032e-002 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                4 
-Reaction step number:           113 
-SrCO3 added:            1.1300e-003 
-Log Sigma pi:          -8.2974e+000 
-XAragonite:             8.2782e-001 
-XStrontianite:          1.7218e-001 
-XCa:                    9.0897e-001 
-XSr:                    9.1032e-002 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                4 
-Reaction step number:           114 
-SrCO3 added:            1.1400e-003 
-Log Sigma pi:          -8.2974e+000 
-XAragonite:             8.1730e-001 
-XStrontianite:          1.8270e-001 
-XCa:                    9.0897e-001 
-XSr:                    9.1032e-002 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                4 
-Reaction step number:           115 
-SrCO3 added:            1.1500e-003 
-Log Sigma pi:          -8.2974e+000 
-XAragonite:             8.0704e-001 
-XStrontianite:          1.9296e-001 
-XCa:                    9.0897e-001 
-XSr:                    9.1032e-002 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                4 
-Reaction step number:           116 
-SrCO3 added:            1.1600e-003 
-Log Sigma pi:          -8.2974e+000 
-XAragonite:             7.9703e-001 
-XStrontianite:          2.0297e-001 
-XCa:                    9.0897e-001 
-XSr:                    9.1032e-002 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                4 
-Reaction step number:           117 
-SrCO3 added:            1.1700e-003 
-Log Sigma pi:          -8.2974e+000 
-XAragonite:             7.8727e-001 
-XStrontianite:          2.1273e-001 
-XCa:                    9.0897e-001 
-XSr:                    9.1032e-002 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                4 
-Reaction step number:           118 
-SrCO3 added:            1.1800e-003 
-Log Sigma pi:          -8.2974e+000 
-XAragonite:             7.7775e-001 
-XStrontianite:          2.2225e-001 
-XCa:                    9.0897e-001 
-XSr:                    9.1032e-002 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                4 
-Reaction step number:           119 
-SrCO3 added:            1.1900e-003 
-Log Sigma pi:          -8.2974e+000 
-XAragonite:             7.6845e-001 
-XStrontianite:          2.3155e-001 
-XCa:                    9.0897e-001 
-XSr:                    9.1032e-002 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                4 
-Reaction step number:           120 
-SrCO3 added:            1.2000e-003 
-Log Sigma pi:          -8.2974e+000 
-XAragonite:             7.5937e-001 
-XStrontianite:          2.4063e-001 
-XCa:                    9.0897e-001 
-XSr:                    9.1032e-002 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                4 
-Reaction step number:           121 
-SrCO3 added:            1.2100e-003 
-Log Sigma pi:          -8.2974e+000 
-XAragonite:             7.5051e-001 
-XStrontianite:          2.4949e-001 
-XCa:                    9.0897e-001 
-XSr:                    9.1032e-002 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                4 
-Reaction step number:           122 
-SrCO3 added:            1.2200e-003 
-Log Sigma pi:          -8.2974e+000 
-XAragonite:             7.4185e-001 
-XStrontianite:          2.5815e-001 
-XCa:                    9.0897e-001 
-XSr:                    9.1032e-002 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                4 
-Reaction step number:           123 
-SrCO3 added:            1.2300e-003 
-Log Sigma pi:          -8.2974e+000 
-XAragonite:             7.3338e-001 
-XStrontianite:          2.6662e-001 
-XCa:                    9.0897e-001 
-XSr:                    9.1032e-002 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                4 
-Reaction step number:           124 
-SrCO3 added:            1.2400e-003 
-Log Sigma pi:          -8.2974e+000 
-XAragonite:             7.2511e-001 
-XStrontianite:          2.7489e-001 
-XCa:                    9.0897e-001 
-XSr:                    9.1032e-002 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                4 
-Reaction step number:           125 
-SrCO3 added:            1.2500e-003 
-Log Sigma pi:          -8.2974e+000 
-XAragonite:             7.1702e-001 
-XStrontianite:          2.8298e-001 
-XCa:                    9.0897e-001 
-XSr:                    9.1032e-002 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                4 
-Reaction step number:           126 
-SrCO3 added:            1.2600e-003 
-Log Sigma pi:          -8.2974e+000 
-XAragonite:             7.0911e-001 
-XStrontianite:          2.9089e-001 
-XCa:                    9.0897e-001 
-XSr:                    9.1032e-002 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                4 
-Reaction step number:           127 
-SrCO3 added:            1.2700e-003 
-Log Sigma pi:          -8.2974e+000 
-XAragonite:             7.0138e-001 
-XStrontianite:          2.9862e-001 
-XCa:                    9.0897e-001 
-XSr:                    9.1032e-002 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                4 
-Reaction step number:           128 
-SrCO3 added:            1.2800e-003 
-Log Sigma pi:          -8.2974e+000 
-XAragonite:             6.9381e-001 
-XStrontianite:          3.0619e-001 
-XCa:                    9.0897e-001 
-XSr:                    9.1032e-002 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                4 
-Reaction step number:           129 
-SrCO3 added:            1.2900e-003 
-Log Sigma pi:          -8.2974e+000 
-XAragonite:             6.8640e-001 
-XStrontianite:          3.1360e-001 
-XCa:                    9.0897e-001 
-XSr:                    9.1032e-002 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                4 
-Reaction step number:           130 
-SrCO3 added:            1.3000e-003 
-Log Sigma pi:          -8.2974e+000 
-XAragonite:             6.7915e-001 
-XStrontianite:          3.2085e-001 
-XCa:                    9.0897e-001 
-XSr:                    9.1032e-002 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                4 
-Reaction step number:           131 
-SrCO3 added:            1.3100e-003 
-Log Sigma pi:          -8.2974e+000 
-XAragonite:             6.7205e-001 
-XStrontianite:          3.2795e-001 
-XCa:                    9.0897e-001 
-XSr:                    9.1032e-002 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                4 
-Reaction step number:           132 
-SrCO3 added:            1.3200e-003 
-Log Sigma pi:          -8.2974e+000 
-XAragonite:             6.6510e-001 
-XStrontianite:          3.3490e-001 
-XCa:                    9.0897e-001 
-XSr:                    9.1032e-002 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                4 
-Reaction step number:           133 
-SrCO3 added:            1.3300e-003 
-Log Sigma pi:          -8.2974e+000 
-XAragonite:             6.5829e-001 
-XStrontianite:          3.4171e-001 
-XCa:                    9.0897e-001 
-XSr:                    9.1032e-002 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                4 
-Reaction step number:           134 
-SrCO3 added:            1.3400e-003 
-Log Sigma pi:          -8.2974e+000 
-XAragonite:             6.5161e-001 
-XStrontianite:          3.4839e-001 
-XCa:                    9.0897e-001 
-XSr:                    9.1032e-002 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                4 
-Reaction step number:           135 
-SrCO3 added:            1.3500e-003 
-Log Sigma pi:          -8.2974e+000 
-XAragonite:             6.4508e-001 
-XStrontianite:          3.5492e-001 
-XCa:                    9.0897e-001 
-XSr:                    9.1032e-002 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                4 
-Reaction step number:           136 
-SrCO3 added:            1.3600e-003 
-Log Sigma pi:          -8.2974e+000 
-XAragonite:             6.3867e-001 
-XStrontianite:          3.6133e-001 
-XCa:                    9.0897e-001 
-XSr:                    9.1032e-002 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                4 
-Reaction step number:           137 
-SrCO3 added:            1.3700e-003 
-Log Sigma pi:          -8.2974e+000 
-XAragonite:             6.3238e-001 
-XStrontianite:          3.6762e-001 
-XCa:                    9.0897e-001 
-XSr:                    9.1032e-002 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                4 
-Reaction step number:           138 
-SrCO3 added:            1.3800e-003 
-Log Sigma pi:          -8.2974e+000 
-XAragonite:             6.2622e-001 
-XStrontianite:          3.7378e-001 
-XCa:                    9.0897e-001 
-XSr:                    9.1032e-002 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                4 
-Reaction step number:           139 
-SrCO3 added:            1.3900e-003 
-Log Sigma pi:          -8.2974e+000 
-XAragonite:             6.2018e-001 
-XStrontianite:          3.7982e-001 
-XCa:                    9.0897e-001 
-XSr:                    9.1032e-002 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                4 
-Reaction step number:           140 
-SrCO3 added:            1.4000e-003 
-Log Sigma pi:          -8.2974e+000 
-XAragonite:             6.1426e-001 
-XStrontianite:          3.8574e-001 
-XCa:                    9.0897e-001 
-XSr:                    9.1032e-002 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                4 
-Reaction step number:           141 
-SrCO3 added:            1.4100e-003 
-Log Sigma pi:          -8.2974e+000 
-XAragonite:             6.0844e-001 
-XStrontianite:          3.9156e-001 
-XCa:                    9.0897e-001 
-XSr:                    9.1032e-002 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                4 
-Reaction step number:           142 
-SrCO3 added:            1.4200e-003 
-Log Sigma pi:          -8.2974e+000 
-XAragonite:             6.0274e-001 
-XStrontianite:          3.9726e-001 
-XCa:                    9.0897e-001 
-XSr:                    9.1032e-002 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                4 
-Reaction step number:           143 
-SrCO3 added:            1.4300e-003 
-Log Sigma pi:          -8.2974e+000 
-XAragonite:             5.9714e-001 
-XStrontianite:          4.0286e-001 
-XCa:                    9.0897e-001 
-XSr:                    9.1032e-002 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                4 
-Reaction step number:           144 
-SrCO3 added:            1.4400e-003 
-Log Sigma pi:          -8.2974e+000 
-XAragonite:             5.9164e-001 
-XStrontianite:          4.0836e-001 
-XCa:                    9.0897e-001 
-XSr:                    9.1032e-002 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                4 
-Reaction step number:           145 
-SrCO3 added:            1.4500e-003 
-Log Sigma pi:          -8.2974e+000 
-XAragonite:             5.8625e-001 
-XStrontianite:          4.1375e-001 
-XCa:                    9.0897e-001 
-XSr:                    9.1032e-002 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                4 
-Reaction step number:           146 
-SrCO3 added:            1.4600e-003 
-Log Sigma pi:          -8.2974e+000 
-XAragonite:             5.8095e-001 
-XStrontianite:          4.1905e-001 
-XCa:                    9.0897e-001 
-XSr:                    9.1032e-002 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                4 
-Reaction step number:           147 
-SrCO3 added:            1.4700e-003 
-Log Sigma pi:          -8.2974e+000 
-XAragonite:             5.7575e-001 
-XStrontianite:          4.2425e-001 
-XCa:                    9.0897e-001 
-XSr:                    9.1032e-002 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                4 
-Reaction step number:           148 
-SrCO3 added:            1.4800e-003 
-Log Sigma pi:          -8.2974e+000 
-XAragonite:             5.7064e-001 
-XStrontianite:          4.2936e-001 
-XCa:                    9.0897e-001 
-XSr:                    9.1032e-002 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                4 
-Reaction step number:           149 
-SrCO3 added:            1.4900e-003 
-Log Sigma pi:          -8.2974e+000 
-XAragonite:             5.6562e-001 
-XStrontianite:          4.3438e-001 
-XCa:                    9.0897e-001 
-XSr:                    9.1032e-002 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                4 
-Reaction step number:           150 
-SrCO3 added:            1.5000e-003 
-Log Sigma pi:          -8.2974e+000 
-XAragonite:             5.6068e-001 
-XStrontianite:          4.3932e-001 
-XCa:                    9.0897e-001 
-XSr:                    9.1032e-002 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                4 
-Reaction step number:           151 
-SrCO3 added:            1.5100e-003 
-Log Sigma pi:          -8.2974e+000 
-XAragonite:             5.5584e-001 
-XStrontianite:          4.4416e-001 
-XCa:                    9.0897e-001 
-XSr:                    9.1032e-002 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                4 
-Reaction step number:           152 
-SrCO3 added:            1.5200e-003 
-Log Sigma pi:          -8.2974e+000 
-XAragonite:             5.5107e-001 
-XStrontianite:          4.4893e-001 
-XCa:                    9.0897e-001 
-XSr:                    9.1032e-002 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                4 
-Reaction step number:           153 
-SrCO3 added:            1.5300e-003 
-Log Sigma pi:          -8.2974e+000 
-XAragonite:             5.4639e-001 
-XStrontianite:          4.5361e-001 
-XCa:                    9.0897e-001 
-XSr:                    9.1032e-002 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                4 
-Reaction step number:           154 
-SrCO3 added:            1.5400e-003 
-Log Sigma pi:          -8.2974e+000 
-XAragonite:             5.4178e-001 
-XStrontianite:          4.5822e-001 
-XCa:                    9.0897e-001 
-XSr:                    9.1032e-002 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                4 
-Reaction step number:           155 
-SrCO3 added:            1.5500e-003 
-Log Sigma pi:          -8.2974e+000 
-XAragonite:             5.3726e-001 
-XStrontianite:          4.6274e-001 
-XCa:                    9.0897e-001 
-XSr:                    9.1032e-002 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                4 
-Reaction step number:           156 
-SrCO3 added:            1.5600e-003 
-Log Sigma pi:          -8.2974e+000 
-XAragonite:             5.3280e-001 
-XStrontianite:          4.6720e-001 
-XCa:                    9.0897e-001 
-XSr:                    9.1032e-002 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                4 
-Reaction step number:           157 
-SrCO3 added:            1.5700e-003 
-Log Sigma pi:          -8.2974e+000 
-XAragonite:             5.2842e-001 
-XStrontianite:          4.7158e-001 
-XCa:                    9.0897e-001 
-XSr:                    9.1032e-002 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                4 
-Reaction step number:           158 
-SrCO3 added:            1.5800e-003 
-Log Sigma pi:          -8.2974e+000 
-XAragonite:             5.2412e-001 
-XStrontianite:          4.7588e-001 
-XCa:                    9.0897e-001 
-XSr:                    9.1032e-002 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                4 
-Reaction step number:           159 
-SrCO3 added:            1.5900e-003 
-Log Sigma pi:          -8.2974e+000 
-XAragonite:             5.1988e-001 
-XStrontianite:          4.8012e-001 
-XCa:                    9.0897e-001 
-XSr:                    9.1032e-002 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                4 
-Reaction step number:           160 
-SrCO3 added:            1.6000e-003 
-Log Sigma pi:          -8.2974e+000 
-XAragonite:             5.1571e-001 
-XStrontianite:          4.8429e-001 
-XCa:                    9.0897e-001 
-XSr:                    9.1032e-002 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                4 
-Reaction step number:           161 
-SrCO3 added:            1.6100e-003 
-Log Sigma pi:          -8.2974e+000 
-XAragonite:             5.1160e-001 
-XStrontianite:          4.8840e-001 
-XCa:                    9.0897e-001 
-XSr:                    9.1032e-002 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                4 
-Reaction step number:           162 
-SrCO3 added:            1.6200e-003 
-Log Sigma pi:          -8.2974e+000 
-XAragonite:             5.0756e-001 
-XStrontianite:          4.9244e-001 
-XCa:                    9.0897e-001 
-XSr:                    9.1032e-002 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                4 
-Reaction step number:           163 
-SrCO3 added:            1.6300e-003 
-Log Sigma pi:          -8.2974e+000 
-XAragonite:             5.0359e-001 
-XStrontianite:          4.9641e-001 
-XCa:                    9.0897e-001 
-XSr:                    9.1032e-002 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                4 
-Reaction step number:           164 
-SrCO3 added:            1.6400e-003 
-Log Sigma pi:          -8.2974e+000 
-XAragonite:             4.9967e-001 
-XStrontianite:          5.0033e-001 
-XCa:                    9.0897e-001 
-XSr:                    9.1032e-002 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                4 
-Reaction step number:           165 
-SrCO3 added:            1.6500e-003 
-Log Sigma pi:          -8.2974e+000 
-XAragonite:             4.9582e-001 
-XStrontianite:          5.0418e-001 
-XCa:                    9.0897e-001 
-XSr:                    9.1032e-002 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                4 
-Reaction step number:           166 
-SrCO3 added:            1.6600e-003 
-Log Sigma pi:          -8.2974e+000 
-XAragonite:             4.9202e-001 
-XStrontianite:          5.0798e-001 
-XCa:                    9.0897e-001 
-XSr:                    9.1032e-002 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                4 
-Reaction step number:           167 
-SrCO3 added:            1.6700e-003 
-Log Sigma pi:          -8.2974e+000 
-XAragonite:             4.8829e-001 
-XStrontianite:          5.1171e-001 
-XCa:                    9.0897e-001 
-XSr:                    9.1032e-002 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                4 
-Reaction step number:           168 
-SrCO3 added:            1.6800e-003 
-Log Sigma pi:          -8.2974e+000 
-XAragonite:             4.8461e-001 
-XStrontianite:          5.1539e-001 
-XCa:                    9.0897e-001 
-XSr:                    9.1032e-002 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                4 
-Reaction step number:           169 
-SrCO3 added:            1.6900e-003 
-Log Sigma pi:          -8.2974e+000 
-XAragonite:             4.8098e-001 
-XStrontianite:          5.1902e-001 
-XCa:                    9.0897e-001 
-XSr:                    9.1032e-002 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                4 
-Reaction step number:           170 
-SrCO3 added:            1.7000e-003 
-Log Sigma pi:          -8.2974e+000 
-XAragonite:             4.7741e-001 
-XStrontianite:          5.2259e-001 
-XCa:                    9.0897e-001 
-XSr:                    9.1032e-002 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                4 
-Reaction step number:           171 
-SrCO3 added:            1.7100e-003 
-Log Sigma pi:          -8.2974e+000 
-XAragonite:             4.7389e-001 
-XStrontianite:          5.2611e-001 
-XCa:                    9.0897e-001 
-XSr:                    9.1032e-002 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                4 
-Reaction step number:           172 
-SrCO3 added:            1.7200e-003 
-Log Sigma pi:          -8.2974e+000 
-XAragonite:             4.7042e-001 
-XStrontianite:          5.2958e-001 
-XCa:                    9.0897e-001 
-XSr:                    9.1032e-002 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                4 
-Reaction step number:           173 
-SrCO3 added:            1.7300e-003 
-Log Sigma pi:          -8.2974e+000 
-XAragonite:             4.6700e-001 
-XStrontianite:          5.3300e-001 
-XCa:                    9.0897e-001 
-XSr:                    9.1032e-002 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                4 
-Reaction step number:           174 
-SrCO3 added:            1.7400e-003 
-Log Sigma pi:          -8.2974e+000 
-XAragonite:             4.6364e-001 
-XStrontianite:          5.3636e-001 
-XCa:                    9.0897e-001 
-XSr:                    9.1032e-002 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                4 
-Reaction step number:           175 
-SrCO3 added:            1.7500e-003 
-Log Sigma pi:          -8.2974e+000 
-XAragonite:             4.6032e-001 
-XStrontianite:          5.3968e-001 
-XCa:                    9.0897e-001 
-XSr:                    9.1032e-002 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                4 
-Reaction step number:           176 
-SrCO3 added:            1.7600e-003 
-Log Sigma pi:          -8.2974e+000 
-XAragonite:             4.5704e-001 
-XStrontianite:          5.4296e-001 
-XCa:                    9.0897e-001 
-XSr:                    9.1032e-002 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                4 
-Reaction step number:           177 
-SrCO3 added:            1.7700e-003 
-Log Sigma pi:          -8.2974e+000 
-XAragonite:             4.5382e-001 
-XStrontianite:          5.4618e-001 
-XCa:                    9.0897e-001 
-XSr:                    9.1032e-002 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                4 
-Reaction step number:           178 
-SrCO3 added:            1.7800e-003 
-Log Sigma pi:          -8.2974e+000 
-XAragonite:             4.5064e-001 
-XStrontianite:          5.4936e-001 
-XCa:                    9.0897e-001 
-XSr:                    9.1032e-002 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                4 
-Reaction step number:           179 
-SrCO3 added:            1.7900e-003 
-Log Sigma pi:          -8.2974e+000 
-XAragonite:             4.4750e-001 
-XStrontianite:          5.5250e-001 
-XCa:                    9.0897e-001 
-XSr:                    9.1032e-002 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                4 
-Reaction step number:           180 
-SrCO3 added:            1.8000e-003 
-Log Sigma pi:          -8.2974e+000 
-XAragonite:             4.4441e-001 
-XStrontianite:          5.5559e-001 
-XCa:                    9.0897e-001 
-XSr:                    9.1032e-002 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                4 
-Reaction step number:           181 
-SrCO3 added:            1.8100e-003 
-Log Sigma pi:          -8.2974e+000 
-XAragonite:             4.4136e-001 
-XStrontianite:          5.5864e-001 
-XCa:                    9.0897e-001 
-XSr:                    9.1032e-002 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                4 
-Reaction step number:           182 
-SrCO3 added:            1.8200e-003 
-Log Sigma pi:          -8.2974e+000 
-XAragonite:             4.3835e-001 
-XStrontianite:          5.6165e-001 
-XCa:                    9.0897e-001 
-XSr:                    9.1032e-002 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                4 
-Reaction step number:           183 
-SrCO3 added:            1.8300e-003 
-Log Sigma pi:          -8.2974e+000 
-XAragonite:             4.3538e-001 
-XStrontianite:          5.6462e-001 
-XCa:                    9.0897e-001 
-XSr:                    9.1032e-002 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                4 
-Reaction step number:           184 
-SrCO3 added:            1.8400e-003 
-Log Sigma pi:          -8.2974e+000 
-XAragonite:             4.3245e-001 
-XStrontianite:          5.6755e-001 
-XCa:                    9.0897e-001 
-XSr:                    9.1032e-002 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                4 
-Reaction step number:           185 
-SrCO3 added:            1.8500e-003 
-Log Sigma pi:          -8.2974e+000 
-XAragonite:             4.2956e-001 
-XStrontianite:          5.7044e-001 
-XCa:                    9.0897e-001 
-XSr:                    9.1032e-002 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                4 
-Reaction step number:           186 
-SrCO3 added:            1.8600e-003 
-Log Sigma pi:          -8.2974e+000 
-XAragonite:             4.2671e-001 
-XStrontianite:          5.7329e-001 
-XCa:                    9.0897e-001 
-XSr:                    9.1032e-002 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                4 
-Reaction step number:           187 
-SrCO3 added:            1.8700e-003 
-Log Sigma pi:          -8.2974e+000 
-XAragonite:             4.2389e-001 
-XStrontianite:          5.7611e-001 
-XCa:                    9.0897e-001 
-XSr:                    9.1032e-002 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                4 
-Reaction step number:           188 
-SrCO3 added:            1.8800e-003 
-Log Sigma pi:          -8.2974e+000 
-XAragonite:             4.2112e-001 
-XStrontianite:          5.7888e-001 
-XCa:                    9.0897e-001 
-XSr:                    9.1032e-002 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                4 
-Reaction step number:           189 
-SrCO3 added:            1.8900e-003 
-Log Sigma pi:          -8.2974e+000 
-XAragonite:             4.1838e-001 
-XStrontianite:          5.8162e-001 
-XCa:                    9.0897e-001 
-XSr:                    9.1032e-002 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                4 
-Reaction step number:           190 
-SrCO3 added:            1.9000e-003 
-Log Sigma pi:          -8.2974e+000 
-XAragonite:             4.1567e-001 
-XStrontianite:          5.8433e-001 
-XCa:                    9.0897e-001 
-XSr:                    9.1032e-002 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                4 
-Reaction step number:           191 
-SrCO3 added:            1.9100e-003 
-Log Sigma pi:          -8.2974e+000 
-XAragonite:             4.1300e-001 
-XStrontianite:          5.8700e-001 
-XCa:                    9.0897e-001 
-XSr:                    9.1032e-002 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                4 
-Reaction step number:           192 
-SrCO3 added:            1.9200e-003 
-Log Sigma pi:          -8.2974e+000 
-XAragonite:             4.1037e-001 
-XStrontianite:          5.8963e-001 
-XCa:                    9.0897e-001 
-XSr:                    9.1032e-002 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                4 
-Reaction step number:           193 
-SrCO3 added:            1.9300e-003 
-Log Sigma pi:          -8.2974e+000 
-XAragonite:             4.0776e-001 
-XStrontianite:          5.9224e-001 
-XCa:                    9.0897e-001 
-XSr:                    9.1032e-002 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                4 
-Reaction step number:           194 
-SrCO3 added:            1.9400e-003 
-Log Sigma pi:          -8.2974e+000 
-XAragonite:             4.0519e-001 
-XStrontianite:          5.9481e-001 
-XCa:                    9.0897e-001 
-XSr:                    9.1032e-002 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                4 
-Reaction step number:           195 
-SrCO3 added:            1.9500e-003 
-Log Sigma pi:          -8.2974e+000 
-XAragonite:             4.0265e-001 
-XStrontianite:          5.9735e-001 
-XCa:                    9.0897e-001 
-XSr:                    9.1032e-002 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                4 
-Reaction step number:           196 
-SrCO3 added:            1.9600e-003 
-Log Sigma pi:          -8.2974e+000 
-XAragonite:             4.0015e-001 
-XStrontianite:          5.9985e-001 
-XCa:                    9.0897e-001 
-XSr:                    9.1032e-002 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                4 
-Reaction step number:           197 
-SrCO3 added:            1.9700e-003 
-Log Sigma pi:          -8.2974e+000 
-XAragonite:             3.9767e-001 
-XStrontianite:          6.0233e-001 
-XCa:                    9.0897e-001 
-XSr:                    9.1032e-002 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                4 
-Reaction step number:           198 
-SrCO3 added:            1.9800e-003 
-Log Sigma pi:          -8.2974e+000 
-XAragonite:             3.9523e-001 
-XStrontianite:          6.0477e-001 
-XCa:                    9.0897e-001 
-XSr:                    9.1032e-002 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                4 
-Reaction step number:           199 
-SrCO3 added:            1.9900e-003 
-Log Sigma pi:          -8.2974e+000 
-XAragonite:             3.9281e-001 
-XStrontianite:          6.0719e-001 
-XCa:                    9.0897e-001 
-XSr:                    9.1032e-002 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                4 
-Reaction step number:           200 
-SrCO3 added:            2.0000e-003 
-Log Sigma pi:          -8.2974e+000 
-XAragonite:             3.9043e-001 
-XStrontianite:          6.0957e-001 
-XCa:                    9.0897e-001 
-XSr:                    9.1032e-002 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                4 
-Reaction step number:           201 
-SrCO3 added:            2.0100e-003 
-Log Sigma pi:          -8.2974e+000 
-XAragonite:             3.8807e-001 
-XStrontianite:          6.1193e-001 
-XCa:                    9.0897e-001 
-XSr:                    9.1032e-002 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                4 
-Reaction step number:           202 
-SrCO3 added:            2.0200e-003 
-Log Sigma pi:          -8.2974e+000 
-XAragonite:             3.8574e-001 
-XStrontianite:          6.1426e-001 
-XCa:                    9.0897e-001 
-XSr:                    9.1032e-002 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                4 
-Reaction step number:           203 
-SrCO3 added:            2.0300e-003 
-Log Sigma pi:          -8.2974e+000 
-XAragonite:             3.8344e-001 
-XStrontianite:          6.1656e-001 
-XCa:                    9.0897e-001 
-XSr:                    9.1032e-002 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                4 
-Reaction step number:           204 
-SrCO3 added:            2.0400e-003 
-Log Sigma pi:          -8.2974e+000 
-XAragonite:             3.8117e-001 
-XStrontianite:          6.1883e-001 
-XCa:                    9.0897e-001 
-XSr:                    9.1032e-002 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                4 
-Reaction step number:           205 
-SrCO3 added:            2.0500e-003 
-Log Sigma pi:          -8.2974e+000 
-XAragonite:             3.7892e-001 
-XStrontianite:          6.2108e-001 
-XCa:                    9.0897e-001 
-XSr:                    9.1032e-002 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                4 
-Reaction step number:           206 
-SrCO3 added:            2.0600e-003 
-Log Sigma pi:          -8.2974e+000 
-XAragonite:             3.7670e-001 
-XStrontianite:          6.2330e-001 
-XCa:                    9.0897e-001 
-XSr:                    9.1032e-002 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                4 
-Reaction step number:           207 
-SrCO3 added:            2.0700e-003 
-Log Sigma pi:          -8.2974e+000 
-XAragonite:             3.7451e-001 
-XStrontianite:          6.2549e-001 
-XCa:                    9.0897e-001 
-XSr:                    9.1032e-002 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                4 
-Reaction step number:           208 
-SrCO3 added:            2.0800e-003 
-Log Sigma pi:          -8.2974e+000 
-XAragonite:             3.7234e-001 
-XStrontianite:          6.2766e-001 
-XCa:                    9.0897e-001 
-XSr:                    9.1032e-002 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                4 
-Reaction step number:           209 
-SrCO3 added:            2.0900e-003 
-Log Sigma pi:          -8.2974e+000 
-XAragonite:             3.7019e-001 
-XStrontianite:          6.2981e-001 
-XCa:                    9.0897e-001 
-XSr:                    9.1032e-002 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                4 
-Reaction step number:           210 
-SrCO3 added:            2.1000e-003 
-Log Sigma pi:          -8.2974e+000 
-XAragonite:             3.6807e-001 
-XStrontianite:          6.3193e-001 
-XCa:                    9.0897e-001 
-XSr:                    9.1032e-002 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                4 
-Reaction step number:           211 
-SrCO3 added:            2.1100e-003 
-Log Sigma pi:          -8.2974e+000 
-XAragonite:             3.6598e-001 
-XStrontianite:          6.3402e-001 
-XCa:                    9.0897e-001 
-XSr:                    9.1032e-002 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                4 
-Reaction step number:           212 
-SrCO3 added:            2.1200e-003 
-Log Sigma pi:          -8.2974e+000 
-XAragonite:             3.6391e-001 
-XStrontianite:          6.3609e-001 
-XCa:                    9.0897e-001 
-XSr:                    9.1032e-002 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                4 
-Reaction step number:           213 
-SrCO3 added:            2.1300e-003 
-Log Sigma pi:          -8.2974e+000 
-XAragonite:             3.6186e-001 
-XStrontianite:          6.3814e-001 
-XCa:                    9.0897e-001 
-XSr:                    9.1032e-002 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                4 
-Reaction step number:           214 
-SrCO3 added:            2.1400e-003 
-Log Sigma pi:          -8.2974e+000 
-XAragonite:             3.5983e-001 
-XStrontianite:          6.4017e-001 
-XCa:                    9.0897e-001 
-XSr:                    9.1032e-002 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                4 
-Reaction step number:           215 
-SrCO3 added:            2.1500e-003 
-Log Sigma pi:          -8.2974e+000 
-XAragonite:             3.5783e-001 
-XStrontianite:          6.4217e-001 
-XCa:                    9.0897e-001 
-XSr:                    9.1032e-002 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                4 
-Reaction step number:           216 
-SrCO3 added:            2.1600e-003 
-Log Sigma pi:          -8.2974e+000 
-XAragonite:             3.5585e-001 
-XStrontianite:          6.4415e-001 
-XCa:                    9.0897e-001 
-XSr:                    9.1032e-002 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                4 
-Reaction step number:           217 
-SrCO3 added:            2.1700e-003 
-Log Sigma pi:          -8.2974e+000 
-XAragonite:             3.5389e-001 
-XStrontianite:          6.4611e-001 
-XCa:                    9.0897e-001 
-XSr:                    9.1032e-002 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                4 
-Reaction step number:           218 
-SrCO3 added:            2.1800e-003 
-Log Sigma pi:          -8.2974e+000 
-XAragonite:             3.5195e-001 
-XStrontianite:          6.4805e-001 
-XCa:                    9.0897e-001 
-XSr:                    9.1032e-002 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                4 
-Reaction step number:           219 
-SrCO3 added:            2.1900e-003 
-Log Sigma pi:          -8.2974e+000 
-XAragonite:             3.5004e-001 
-XStrontianite:          6.4996e-001 
-XCa:                    9.0897e-001 
-XSr:                    9.1032e-002 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                4 
-Reaction step number:           220 
-SrCO3 added:            2.2000e-003 
-Log Sigma pi:          -8.2974e+000 
-XAragonite:             3.4814e-001 
-XStrontianite:          6.5186e-001 
-XCa:                    9.0897e-001 
-XSr:                    9.1032e-002 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                4 
-Reaction step number:           221 
-SrCO3 added:            2.2100e-003 
-Log Sigma pi:          -8.2974e+000 
-XAragonite:             3.4627e-001 
-XStrontianite:          6.5373e-001 
-XCa:                    9.0897e-001 
-XSr:                    9.1032e-002 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                4 
-Reaction step number:           222 
-SrCO3 added:            2.2200e-003 
-Log Sigma pi:          -8.2974e+000 
-XAragonite:             3.4441e-001 
-XStrontianite:          6.5559e-001 
-XCa:                    9.0897e-001 
-XSr:                    9.1032e-002 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                4 
-Reaction step number:           223 
-SrCO3 added:            2.2300e-003 
-Log Sigma pi:          -8.2974e+000 
-XAragonite:             3.4258e-001 
-XStrontianite:          6.5742e-001 
-XCa:                    9.0897e-001 
-XSr:                    9.1032e-002 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                4 
-Reaction step number:           224 
-SrCO3 added:            2.2400e-003 
-Log Sigma pi:          -8.2974e+000 
-XAragonite:             3.4076e-001 
-XStrontianite:          6.5924e-001 
-XCa:                    9.0897e-001 
-XSr:                    9.1032e-002 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                4 
-Reaction step number:           225 
-SrCO3 added:            2.2500e-003 
-Log Sigma pi:          -8.2974e+000 
-XAragonite:             3.3896e-001 
-XStrontianite:          6.6104e-001 
-XCa:                    9.0897e-001 
-XSr:                    9.1032e-002 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                4 
-Reaction step number:           226 
-SrCO3 added:            2.2600e-003 
-Log Sigma pi:          -8.2974e+000 
-XAragonite:             3.3718e-001 
-XStrontianite:          6.6282e-001 
-XCa:                    9.0897e-001 
-XSr:                    9.1032e-002 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                4 
-Reaction step number:           227 
-SrCO3 added:            2.2700e-003 
-Log Sigma pi:          -8.2974e+000 
-XAragonite:             3.3543e-001 
-XStrontianite:          6.6457e-001 
-XCa:                    9.0897e-001 
-XSr:                    9.1032e-002 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                4 
-Reaction step number:           228 
-SrCO3 added:            2.2800e-003 
-Log Sigma pi:          -8.2974e+000 
-XAragonite:             3.3368e-001 
-XStrontianite:          6.6632e-001 
-XCa:                    9.0897e-001 
-XSr:                    9.1032e-002 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                4 
-Reaction step number:           229 
-SrCO3 added:            2.2900e-003 
-Log Sigma pi:          -8.2974e+000 
-XAragonite:             3.3196e-001 
-XStrontianite:          6.6804e-001 
-XCa:                    9.0897e-001 
-XSr:                    9.1032e-002 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                4 
-Reaction step number:           230 
-SrCO3 added:            2.3000e-003 
-Log Sigma pi:          -8.2974e+000 
-XAragonite:             3.3026e-001 
-XStrontianite:          6.6974e-001 
-XCa:                    9.0897e-001 
-XSr:                    9.1032e-002 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                4 
-Reaction step number:           231 
-SrCO3 added:            2.3100e-003 
-Log Sigma pi:          -8.2974e+000 
-XAragonite:             3.2857e-001 
-XStrontianite:          6.7143e-001 
-XCa:                    9.0897e-001 
-XSr:                    9.1032e-002 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                4 
-Reaction step number:           232 
-SrCO3 added:            2.3200e-003 
-Log Sigma pi:          -8.2974e+000 
-XAragonite:             3.2690e-001 
-XStrontianite:          6.7310e-001 
-XCa:                    9.0897e-001 
-XSr:                    9.1032e-002 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                4 
-Reaction step number:           233 
-SrCO3 added:            2.3300e-003 
-Log Sigma pi:          -8.2974e+000 
-XAragonite:             3.2524e-001 
-XStrontianite:          6.7476e-001 
-XCa:                    9.0897e-001 
-XSr:                    9.1032e-002 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                4 
-Reaction step number:           234 
-SrCO3 added:            2.3400e-003 
-Log Sigma pi:          -8.2974e+000 
-XAragonite:             3.2361e-001 
-XStrontianite:          6.7639e-001 
-XCa:                    9.0897e-001 
-XSr:                    9.1032e-002 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                4 
-Reaction step number:           235 
-SrCO3 added:            2.3500e-003 
-Log Sigma pi:          -8.2974e+000 
-XAragonite:             3.2199e-001 
-XStrontianite:          6.7801e-001 
-XCa:                    9.0897e-001 
-XSr:                    9.1032e-002 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                4 
-Reaction step number:           236 
-SrCO3 added:            2.3600e-003 
-Log Sigma pi:          -8.2974e+000 
-XAragonite:             3.2038e-001 
-XStrontianite:          6.7962e-001 
-XCa:                    9.0897e-001 
-XSr:                    9.1032e-002 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                4 
-Reaction step number:           237 
-SrCO3 added:            2.3700e-003 
-Log Sigma pi:          -8.2974e+000 
-XAragonite:             3.1879e-001 
-XStrontianite:          6.8121e-001 
-XCa:                    9.0897e-001 
-XSr:                    9.1032e-002 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                4 
-Reaction step number:           238 
-SrCO3 added:            2.3800e-003 
-Log Sigma pi:          -8.2974e+000 
-XAragonite:             3.1722e-001 
-XStrontianite:          6.8278e-001 
-XCa:                    9.0897e-001 
-XSr:                    9.1032e-002 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                4 
-Reaction step number:           239 
-SrCO3 added:            2.3900e-003 
-Log Sigma pi:          -8.2974e+000 
-XAragonite:             3.1566e-001 
-XStrontianite:          6.8434e-001 
-XCa:                    9.0897e-001 
-XSr:                    9.1032e-002 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                4 
-Reaction step number:           240 
-SrCO3 added:            2.4000e-003 
-Log Sigma pi:          -8.2974e+000 
-XAragonite:             3.1412e-001 
-XStrontianite:          6.8588e-001 
-XCa:                    9.0897e-001 
-XSr:                    9.1032e-002 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                4 
-Reaction step number:           241 
-SrCO3 added:            2.4100e-003 
-Log Sigma pi:          -8.2974e+000 
-XAragonite:             3.1259e-001 
-XStrontianite:          6.8741e-001 
-XCa:                    9.0897e-001 
-XSr:                    9.1032e-002 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                4 
-Reaction step number:           242 
-SrCO3 added:            2.4200e-003 
-Log Sigma pi:          -8.2974e+000 
-XAragonite:             3.1108e-001 
-XStrontianite:          6.8892e-001 
-XCa:                    9.0897e-001 
-XSr:                    9.1032e-002 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                4 
-Reaction step number:           243 
-SrCO3 added:            2.4300e-003 
-Log Sigma pi:          -8.2974e+000 
-XAragonite:             3.0958e-001 
-XStrontianite:          6.9042e-001 
-XCa:                    9.0897e-001 
-XSr:                    9.1032e-002 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                4 
-Reaction step number:           244 
-SrCO3 added:            2.4400e-003 
-Log Sigma pi:          -8.2974e+000 
-XAragonite:             3.0810e-001 
-XStrontianite:          6.9190e-001 
-XCa:                    9.0897e-001 
-XSr:                    9.1032e-002 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                4 
-Reaction step number:           245 
-SrCO3 added:            2.4500e-003 
-Log Sigma pi:          -8.2974e+000 
-XAragonite:             3.0663e-001 
-XStrontianite:          6.9337e-001 
-XCa:                    9.0897e-001 
-XSr:                    9.1032e-002 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                4 
-Reaction step number:           246 
-SrCO3 added:            2.4600e-003 
-Log Sigma pi:          -8.2974e+000 
-XAragonite:             3.0517e-001 
-XStrontianite:          6.9483e-001 
-XCa:                    9.0897e-001 
-XSr:                    9.1032e-002 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                4 
-Reaction step number:           247 
-SrCO3 added:            2.4700e-003 
-Log Sigma pi:          -8.2974e+000 
-XAragonite:             3.0373e-001 
-XStrontianite:          6.9627e-001 
-XCa:                    9.0897e-001 
-XSr:                    9.1032e-002 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                4 
-Reaction step number:           248 
-SrCO3 added:            2.4800e-003 
-Log Sigma pi:          -8.2974e+000 
-XAragonite:             3.0230e-001 
-XStrontianite:          6.9770e-001 
-XCa:                    9.0897e-001 
-XSr:                    9.1032e-002 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                4 
-Reaction step number:           249 
-SrCO3 added:            2.4900e-003 
-Log Sigma pi:          -8.2974e+000 
-XAragonite:             3.0089e-001 
-XStrontianite:          6.9911e-001 
-XCa:                    9.0897e-001 
-XSr:                    9.1032e-002 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                4 
-Reaction step number:           250 
-SrCO3 added:            2.5000e-003 
-Log Sigma pi:          -8.2974e+000 
-XAragonite:             2.9949e-001 
-XStrontianite:          7.0051e-001 
-XCa:                    9.0897e-001 
-XSr:                    9.1032e-002 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                4 
-Reaction step number:           251 
-SrCO3 added:            2.5100e-003 
-Log Sigma pi:          -8.2974e+000 
-XAragonite:             2.9810e-001 
-XStrontianite:          7.0190e-001 
-XCa:                    9.0897e-001 
-XSr:                    9.1032e-002 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                4 
-Reaction step number:           252 
-SrCO3 added:            2.5200e-003 
-Log Sigma pi:          -8.2974e+000 
-XAragonite:             2.9672e-001 
-XStrontianite:          7.0328e-001 
-XCa:                    9.0897e-001 
-XSr:                    9.1032e-002 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                4 
-Reaction step number:           253 
-SrCO3 added:            2.5300e-003 
-Log Sigma pi:          -8.2974e+000 
-XAragonite:             2.9536e-001 
-XStrontianite:          7.0464e-001 
-XCa:                    9.0897e-001 
-XSr:                    9.1032e-002 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                4 
-Reaction step number:           254 
-SrCO3 added:            2.5400e-003 
-Log Sigma pi:          -8.2974e+000 
-XAragonite:             2.9401e-001 
-XStrontianite:          7.0599e-001 
-XCa:                    9.0897e-001 
-XSr:                    9.1032e-002 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                4 
-Reaction step number:           255 
-SrCO3 added:            2.5500e-003 
-Log Sigma pi:          -8.2974e+000 
-XAragonite:             2.9267e-001 
-XStrontianite:          7.0733e-001 
-XCa:                    9.0897e-001 
-XSr:                    9.1032e-002 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                4 
-Reaction step number:           256 
-SrCO3 added:            2.5600e-003 
-Log Sigma pi:          -8.2974e+000 
-XAragonite:             2.9134e-001 
-XStrontianite:          7.0866e-001 
-XCa:                    9.0897e-001 
-XSr:                    9.1032e-002 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                4 
-Reaction step number:           257 
-SrCO3 added:            2.5700e-003 
-Log Sigma pi:          -8.2974e+000 
-XAragonite:             2.9003e-001 
-XStrontianite:          7.0997e-001 
-XCa:                    9.0897e-001 
-XSr:                    9.1032e-002 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                4 
-Reaction step number:           258 
-SrCO3 added:            2.5800e-003 
-Log Sigma pi:          -8.2974e+000 
-XAragonite:             2.8873e-001 
-XStrontianite:          7.1127e-001 
-XCa:                    9.0897e-001 
-XSr:                    9.1032e-002 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                4 
-Reaction step number:           259 
-SrCO3 added:            2.5900e-003 
-Log Sigma pi:          -8.2974e+000 
-XAragonite:             2.8743e-001 
-XStrontianite:          7.1257e-001 
-XCa:                    9.0897e-001 
-XSr:                    9.1032e-002 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                4 
-Reaction step number:           260 
-SrCO3 added:            2.6000e-003 
-Log Sigma pi:          -8.2974e+000 
-XAragonite:             2.8615e-001 
-XStrontianite:          7.1385e-001 
-XCa:                    9.0897e-001 
-XSr:                    9.1032e-002 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                4 
-Reaction step number:           261 
-SrCO3 added:            2.6100e-003 
-Log Sigma pi:          -8.2974e+000 
-XAragonite:             2.8489e-001 
-XStrontianite:          7.1511e-001 
-XCa:                    9.0897e-001 
-XSr:                    9.1032e-002 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                4 
-Reaction step number:           262 
-SrCO3 added:            2.6200e-003 
-Log Sigma pi:          -8.2974e+000 
-XAragonite:             2.8363e-001 
-XStrontianite:          7.1637e-001 
-XCa:                    9.0897e-001 
-XSr:                    9.1032e-002 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                4 
-Reaction step number:           263 
-SrCO3 added:            2.6300e-003 
-Log Sigma pi:          -8.2974e+000 
-XAragonite:             2.8238e-001 
-XStrontianite:          7.1762e-001 
-XCa:                    9.0897e-001 
-XSr:                    9.1032e-002 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                4 
-Reaction step number:           264 
-SrCO3 added:            2.6400e-003 
-Log Sigma pi:          -8.2974e+000 
-XAragonite:             2.8115e-001 
-XStrontianite:          7.1885e-001 
-XCa:                    9.0897e-001 
-XSr:                    9.1032e-002 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                4 
-Reaction step number:           265 
-SrCO3 added:            2.6500e-003 
-Log Sigma pi:          -8.2974e+000 
-XAragonite:             2.7992e-001 
-XStrontianite:          7.2008e-001 
-XCa:                    9.0897e-001 
-XSr:                    9.1032e-002 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                4 
-Reaction step number:           266 
-SrCO3 added:            2.6600e-003 
-Log Sigma pi:          -8.2974e+000 
-XAragonite:             2.7871e-001 
-XStrontianite:          7.2129e-001 
-XCa:                    9.0897e-001 
-XSr:                    9.1032e-002 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                4 
-Reaction step number:           267 
-SrCO3 added:            2.6700e-003 
-Log Sigma pi:          -8.2974e+000 
-XAragonite:             2.7751e-001 
-XStrontianite:          7.2249e-001 
-XCa:                    9.0897e-001 
-XSr:                    9.1032e-002 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                4 
-Reaction step number:           268 
-SrCO3 added:            2.6800e-003 
-Log Sigma pi:          -8.2974e+000 
-XAragonite:             2.7632e-001 
-XStrontianite:          7.2368e-001 
-XCa:                    9.0897e-001 
-XSr:                    9.1032e-002 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                4 
-Reaction step number:           269 
-SrCO3 added:            2.6900e-003 
-Log Sigma pi:          -8.2974e+000 
-XAragonite:             2.7513e-001 
-XStrontianite:          7.2487e-001 
-XCa:                    9.0897e-001 
-XSr:                    9.1032e-002 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                4 
-Reaction step number:           270 
-SrCO3 added:            2.7000e-003 
-Log Sigma pi:          -8.2974e+000 
-XAragonite:             2.7396e-001 
-XStrontianite:          7.2604e-001 
-XCa:                    9.0897e-001 
-XSr:                    9.1032e-002 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                4 
-Reaction step number:           271 
-SrCO3 added:            2.7100e-003 
-Log Sigma pi:          -8.2974e+000 
-XAragonite:             2.7280e-001 
-XStrontianite:          7.2720e-001 
-XCa:                    9.0897e-001 
-XSr:                    9.1032e-002 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                4 
-Reaction step number:           272 
-SrCO3 added:            2.7200e-003 
-Log Sigma pi:          -8.2974e+000 
-XAragonite:             2.7165e-001 
-XStrontianite:          7.2835e-001 
-XCa:                    9.0897e-001 
-XSr:                    9.1032e-002 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                4 
-Reaction step number:           273 
-SrCO3 added:            2.7300e-003 
-Log Sigma pi:          -8.2974e+000 
-XAragonite:             2.7050e-001 
-XStrontianite:          7.2950e-001 
-XCa:                    9.0897e-001 
-XSr:                    9.1032e-002 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                4 
-Reaction step number:           274 
-SrCO3 added:            2.7400e-003 
-Log Sigma pi:          -8.2974e+000 
-XAragonite:             2.6937e-001 
-XStrontianite:          7.3063e-001 
-XCa:                    9.0897e-001 
-XSr:                    9.1032e-002 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                4 
-Reaction step number:           275 
-SrCO3 added:            2.7500e-003 
-Log Sigma pi:          -8.2974e+000 
-XAragonite:             2.6824e-001 
-XStrontianite:          7.3176e-001 
-XCa:                    9.0897e-001 
-XSr:                    9.1032e-002 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                4 
-Reaction step number:           276 
-SrCO3 added:            2.7600e-003 
-Log Sigma pi:          -8.2974e+000 
-XAragonite:             2.6713e-001 
-XStrontianite:          7.3287e-001 
-XCa:                    9.0897e-001 
-XSr:                    9.1032e-002 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                4 
-Reaction step number:           277 
-SrCO3 added:            2.7700e-003 
-Log Sigma pi:          -8.2974e+000 
-XAragonite:             2.6602e-001 
-XStrontianite:          7.3398e-001 
-XCa:                    9.0897e-001 
-XSr:                    9.1032e-002 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                4 
-Reaction step number:           278 
-SrCO3 added:            2.7800e-003 
-Log Sigma pi:          -8.2974e+000 
-XAragonite:             2.6493e-001 
-XStrontianite:          7.3507e-001 
-XCa:                    9.0897e-001 
-XSr:                    9.1032e-002 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                4 
-Reaction step number:           279 
-SrCO3 added:            2.7900e-003 
-Log Sigma pi:          -8.2974e+000 
-XAragonite:             2.6384e-001 
-XStrontianite:          7.3616e-001 
-XCa:                    9.0897e-001 
-XSr:                    9.1032e-002 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                4 
-Reaction step number:           280 
-SrCO3 added:            2.8000e-003 
-Log Sigma pi:          -8.2974e+000 
-XAragonite:             2.6276e-001 
-XStrontianite:          7.3724e-001 
-XCa:                    9.0897e-001 
-XSr:                    9.1032e-002 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                4 
-Reaction step number:           281 
-SrCO3 added:            2.8100e-003 
-Log Sigma pi:          -8.2974e+000 
-XAragonite:             2.6169e-001 
-XStrontianite:          7.3831e-001 
-XCa:                    9.0897e-001 
-XSr:                    9.1032e-002 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                4 
-Reaction step number:           282 
-SrCO3 added:            2.8200e-003 
-Log Sigma pi:          -8.2974e+000 
-XAragonite:             2.6063e-001 
-XStrontianite:          7.3937e-001 
-XCa:                    9.0897e-001 
-XSr:                    9.1032e-002 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                4 
-Reaction step number:           283 
-SrCO3 added:            2.8300e-003 
-Log Sigma pi:          -8.2974e+000 
-XAragonite:             2.5958e-001 
-XStrontianite:          7.4042e-001 
-XCa:                    9.0897e-001 
-XSr:                    9.1032e-002 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                4 
-Reaction step number:           284 
-SrCO3 added:            2.8400e-003 
-Log Sigma pi:          -8.2974e+000 
-XAragonite:             2.5854e-001 
-XStrontianite:          7.4146e-001 
-XCa:                    9.0897e-001 
-XSr:                    9.1032e-002 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                4 
-Reaction step number:           285 
-SrCO3 added:            2.8500e-003 
-Log Sigma pi:          -8.2974e+000 
-XAragonite:             2.5750e-001 
-XStrontianite:          7.4250e-001 
-XCa:                    9.0897e-001 
-XSr:                    9.1032e-002 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                4 
-Reaction step number:           286 
-SrCO3 added:            2.8600e-003 
-Log Sigma pi:          -8.2974e+000 
-XAragonite:             2.5647e-001 
-XStrontianite:          7.4353e-001 
-XCa:                    9.0897e-001 
-XSr:                    9.1032e-002 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                4 
-Reaction step number:           287 
-SrCO3 added:            2.8700e-003 
-Log Sigma pi:          -8.2974e+000 
-XAragonite:             2.5545e-001 
-XStrontianite:          7.4455e-001 
-XCa:                    9.0897e-001 
-XSr:                    9.1032e-002 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                4 
-Reaction step number:           288 
-SrCO3 added:            2.8800e-003 
-Log Sigma pi:          -8.2974e+000 
-XAragonite:             2.5444e-001 
-XStrontianite:          7.4556e-001 
-XCa:                    9.0897e-001 
-XSr:                    9.1032e-002 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                4 
-Reaction step number:           289 
-SrCO3 added:            2.8900e-003 
-Log Sigma pi:          -8.2974e+000 
-XAragonite:             2.5344e-001 
-XStrontianite:          7.4656e-001 
-XCa:                    9.0897e-001 
-XSr:                    9.1032e-002 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                4 
-Reaction step number:           290 
-SrCO3 added:            2.9000e-003 
-Log Sigma pi:          -8.2974e+000 
-XAragonite:             2.5244e-001 
-XStrontianite:          7.4756e-001 
-XCa:                    9.0897e-001 
-XSr:                    9.1032e-002 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                4 
-Reaction step number:           291 
-SrCO3 added:            2.9100e-003 
-Log Sigma pi:          -8.2974e+000 
-XAragonite:             2.5146e-001 
-XStrontianite:          7.4854e-001 
-XCa:                    9.0897e-001 
-XSr:                    9.1032e-002 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                4 
-Reaction step number:           292 
-SrCO3 added:            2.9200e-003 
-Log Sigma pi:          -8.2974e+000 
-XAragonite:             2.5048e-001 
-XStrontianite:          7.4952e-001 
-XCa:                    9.0897e-001 
-XSr:                    9.1032e-002 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                4 
-Reaction step number:           293 
-SrCO3 added:            2.9300e-003 
-Log Sigma pi:          -8.2974e+000 
-XAragonite:             2.4951e-001 
-XStrontianite:          7.5049e-001 
-XCa:                    9.0897e-001 
-XSr:                    9.1032e-002 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                4 
-Reaction step number:           294 
-SrCO3 added:            2.9400e-003 
-Log Sigma pi:          -8.2974e+000 
-XAragonite:             2.4854e-001 
-XStrontianite:          7.5146e-001 
-XCa:                    9.0897e-001 
-XSr:                    9.1032e-002 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                4 
-Reaction step number:           295 
-SrCO3 added:            2.9500e-003 
-Log Sigma pi:          -8.2974e+000 
-XAragonite:             2.4758e-001 
-XStrontianite:          7.5242e-001 
-XCa:                    9.0897e-001 
-XSr:                    9.1032e-002 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                4 
-Reaction step number:           296 
-SrCO3 added:            2.9600e-003 
-Log Sigma pi:          -8.2974e+000 
-XAragonite:             2.4663e-001 
-XStrontianite:          7.5337e-001 
-XCa:                    9.0897e-001 
-XSr:                    9.1032e-002 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                4 
-Reaction step number:           297 
-SrCO3 added:            2.9700e-003 
-Log Sigma pi:          -8.2974e+000 
-XAragonite:             2.4569e-001 
-XStrontianite:          7.5431e-001 
-XCa:                    9.0897e-001 
-XSr:                    9.1032e-002 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                4 
-Reaction step number:           298 
-SrCO3 added:            2.9800e-003 
-Log Sigma pi:          -8.2974e+000 
-XAragonite:             2.4476e-001 
-XStrontianite:          7.5524e-001 
-XCa:                    9.0897e-001 
-XSr:                    9.1032e-002 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                4 
-Reaction step number:           299 
-SrCO3 added:            2.9900e-003 
-Log Sigma pi:          -8.2974e+000 
-XAragonite:             2.4383e-001 
-XStrontianite:          7.5617e-001 
-XCa:                    9.0897e-001 
-XSr:                    9.1032e-002 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                4 
-Reaction step number:           300 
-SrCO3 added:            3.0000e-003 
-Log Sigma pi:          -8.2974e+000 
-XAragonite:             2.4291e-001 
-XStrontianite:          7.5709e-001 
-XCa:                    9.0897e-001 
-XSr:                    9.1032e-002 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                4 
-Reaction step number:           301 
-SrCO3 added:            3.0100e-003 
-Log Sigma pi:          -8.2974e+000 
-XAragonite:             2.4199e-001 
-XStrontianite:          7.5801e-001 
-XCa:                    9.0897e-001 
-XSr:                    9.1032e-002 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                4 
-Reaction step number:           302 
-SrCO3 added:            3.0200e-003 
-Log Sigma pi:          -8.2974e+000 
-XAragonite:             2.4108e-001 
-XStrontianite:          7.5892e-001 
-XCa:                    9.0897e-001 
-XSr:                    9.1032e-002 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                4 
-Reaction step number:           303 
-SrCO3 added:            3.0300e-003 
-Log Sigma pi:          -8.2974e+000 
-XAragonite:             2.4018e-001 
-XStrontianite:          7.5982e-001 
-XCa:                    9.0897e-001 
-XSr:                    9.1032e-002 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                4 
-Reaction step number:           304 
-SrCO3 added:            3.0400e-003 
-Log Sigma pi:          -8.2974e+000 
-XAragonite:             2.3929e-001 
-XStrontianite:          7.6071e-001 
-XCa:                    9.0897e-001 
-XSr:                    9.1032e-002 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                4 
-Reaction step number:           305 
-SrCO3 added:            3.0500e-003 
-Log Sigma pi:          -8.2974e+000 
-XAragonite:             2.3840e-001 
-XStrontianite:          7.6160e-001 
-XCa:                    9.0897e-001 
-XSr:                    9.1032e-002 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                4 
-Reaction step number:           306 
-SrCO3 added:            3.0600e-003 
-Log Sigma pi:          -8.2974e+000 
-XAragonite:             2.3752e-001 
-XStrontianite:          7.6248e-001 
-XCa:                    9.0897e-001 
-XSr:                    9.1032e-002 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                4 
-Reaction step number:           307 
-SrCO3 added:            3.0700e-003 
-Log Sigma pi:          -8.2974e+000 
-XAragonite:             2.3665e-001 
-XStrontianite:          7.6335e-001 
-XCa:                    9.0897e-001 
-XSr:                    9.1032e-002 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                4 
-Reaction step number:           308 
-SrCO3 added:            3.0800e-003 
-Log Sigma pi:          -8.2974e+000 
-XAragonite:             2.3578e-001 
-XStrontianite:          7.6422e-001 
-XCa:                    9.0897e-001 
-XSr:                    9.1032e-002 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                4 
-Reaction step number:           309 
-SrCO3 added:            3.0900e-003 
-Log Sigma pi:          -8.2974e+000 
-XAragonite:             2.3492e-001 
-XStrontianite:          7.6508e-001 
-XCa:                    9.0897e-001 
-XSr:                    9.1032e-002 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                4 
-Reaction step number:           310 
-SrCO3 added:            3.1000e-003 
-Log Sigma pi:          -8.2974e+000 
-XAragonite:             2.3406e-001 
-XStrontianite:          7.6594e-001 
-XCa:                    9.0897e-001 
-XSr:                    9.1032e-002 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                4 
-Reaction step number:           311 
-SrCO3 added:            3.1100e-003 
-Log Sigma pi:          -8.2974e+000 
-XAragonite:             2.3321e-001 
-XStrontianite:          7.6679e-001 
-XCa:                    9.0897e-001 
-XSr:                    9.1032e-002 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                4 
-Reaction step number:           312 
-SrCO3 added:            3.1200e-003 
-Log Sigma pi:          -8.2974e+000 
-XAragonite:             2.3237e-001 
-XStrontianite:          7.6763e-001 
-XCa:                    9.0897e-001 
-XSr:                    9.1032e-002 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                4 
-Reaction step number:           313 
-SrCO3 added:            3.1300e-003 
-Log Sigma pi:          -8.2974e+000 
-XAragonite:             2.3153e-001 
-XStrontianite:          7.6847e-001 
-XCa:                    9.0897e-001 
-XSr:                    9.1032e-002 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                4 
-Reaction step number:           314 
-SrCO3 added:            3.1400e-003 
-Log Sigma pi:          -8.2974e+000 
-XAragonite:             2.3070e-001 
-XStrontianite:          7.6930e-001 
-XCa:                    9.0897e-001 
-XSr:                    9.1032e-002 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                4 
-Reaction step number:           315 
-SrCO3 added:            3.1500e-003 
-Log Sigma pi:          -8.2974e+000 
-XAragonite:             2.2988e-001 
-XStrontianite:          7.7012e-001 
-XCa:                    9.0897e-001 
-XSr:                    9.1032e-002 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                4 
-Reaction step number:           316 
-SrCO3 added:            3.1600e-003 
-Log Sigma pi:          -8.2974e+000 
-XAragonite:             2.2906e-001 
-XStrontianite:          7.7094e-001 
-XCa:                    9.0897e-001 
-XSr:                    9.1032e-002 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                4 
-Reaction step number:           317 
-SrCO3 added:            3.1700e-003 
-Log Sigma pi:          -8.2974e+000 
-XAragonite:             2.2824e-001 
-XStrontianite:          7.7176e-001 
-XCa:                    9.0897e-001 
-XSr:                    9.1032e-002 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                4 
-Reaction step number:           318 
-SrCO3 added:            3.1800e-003 
-Log Sigma pi:          -8.2974e+000 
-XAragonite:             2.2744e-001 
-XStrontianite:          7.7256e-001 
-XCa:                    9.0897e-001 
-XSr:                    9.1032e-002 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                4 
-Reaction step number:           319 
-SrCO3 added:            3.1900e-003 
-Log Sigma pi:          -8.2974e+000 
-XAragonite:             2.2664e-001 
-XStrontianite:          7.7336e-001 
-XCa:                    9.0897e-001 
-XSr:                    9.1032e-002 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                4 
-Reaction step number:           320 
-SrCO3 added:            3.2000e-003 
-Log Sigma pi:          -8.2974e+000 
-XAragonite:             2.2584e-001 
-XStrontianite:          7.7416e-001 
-XCa:                    9.0897e-001 
-XSr:                    9.1032e-002 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                4 
-Reaction step number:           321 
-SrCO3 added:            3.2100e-003 
-Log Sigma pi:          -8.2974e+000 
-XAragonite:             2.2505e-001 
-XStrontianite:          7.7495e-001 
-XCa:                    9.0897e-001 
-XSr:                    9.1032e-002 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                4 
-Reaction step number:           322 
-SrCO3 added:            3.2200e-003 
-Log Sigma pi:          -8.2974e+000 
-XAragonite:             2.2426e-001 
-XStrontianite:          7.7574e-001 
-XCa:                    9.0897e-001 
-XSr:                    9.1032e-002 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                4 
-Reaction step number:           323 
-SrCO3 added:            3.2300e-003 
-Log Sigma pi:          -8.2974e+000 
-XAragonite:             2.2348e-001 
-XStrontianite:          7.7652e-001 
-XCa:                    9.0897e-001 
-XSr:                    9.1032e-002 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                4 
-Reaction step number:           324 
-SrCO3 added:            3.2400e-003 
-Log Sigma pi:          -8.2974e+000 
-XAragonite:             2.2271e-001 
-XStrontianite:          7.7729e-001 
-XCa:                    9.0897e-001 
-XSr:                    9.1032e-002 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                4 
-Reaction step number:           325 
-SrCO3 added:            3.2500e-003 
-Log Sigma pi:          -8.2974e+000 
-XAragonite:             2.2194e-001 
-XStrontianite:          7.7806e-001 
-XCa:                    9.0897e-001 
-XSr:                    9.1032e-002 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                4 
-Reaction step number:           326 
-SrCO3 added:            3.2600e-003 
-Log Sigma pi:          -8.2974e+000 
-XAragonite:             2.2118e-001 
-XStrontianite:          7.7882e-001 
-XCa:                    9.0897e-001 
-XSr:                    9.1032e-002 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                4 
-Reaction step number:           327 
-SrCO3 added:            3.2700e-003 
-Log Sigma pi:          -8.2974e+000 
-XAragonite:             2.2042e-001 
-XStrontianite:          7.7958e-001 
-XCa:                    9.0897e-001 
-XSr:                    9.1032e-002 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                4 
-Reaction step number:           328 
-SrCO3 added:            3.2800e-003 
-Log Sigma pi:          -8.2974e+000 
-XAragonite:             2.1967e-001 
-XStrontianite:          7.8033e-001 
-XCa:                    9.0897e-001 
-XSr:                    9.1032e-002 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                4 
-Reaction step number:           329 
-SrCO3 added:            3.2900e-003 
-Log Sigma pi:          -8.2974e+000 
-XAragonite:             2.1892e-001 
-XStrontianite:          7.8108e-001 
-XCa:                    9.0897e-001 
-XSr:                    9.1032e-002 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                4 
-Reaction step number:           330 
-SrCO3 added:            3.3000e-003 
-Log Sigma pi:          -8.2974e+000 
-XAragonite:             2.1817e-001 
-XStrontianite:          7.8183e-001 
-XCa:                    9.0897e-001 
-XSr:                    9.1032e-002 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                4 
-Reaction step number:           331 
-SrCO3 added:            3.3100e-003 
-Log Sigma pi:          -8.2974e+000 
-XAragonite:             2.1744e-001 
-XStrontianite:          7.8256e-001 
-XCa:                    9.0897e-001 
-XSr:                    9.1032e-002 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                4 
-Reaction step number:           332 
-SrCO3 added:            3.3200e-003 
-Log Sigma pi:          -8.2974e+000 
-XAragonite:             2.1670e-001 
-XStrontianite:          7.8330e-001 
-XCa:                    9.0897e-001 
-XSr:                    9.1032e-002 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                4 
-Reaction step number:           333 
-SrCO3 added:            3.3300e-003 
-Log Sigma pi:          -8.2974e+000 
-XAragonite:             2.1598e-001 
-XStrontianite:          7.8402e-001 
-XCa:                    9.0897e-001 
-XSr:                    9.1032e-002 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                4 
-Reaction step number:           334 
-SrCO3 added:            3.3400e-003 
-Log Sigma pi:          -8.2974e+000 
-XAragonite:             2.1525e-001 
-XStrontianite:          7.8475e-001 
-XCa:                    9.0897e-001 
-XSr:                    9.1032e-002 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                4 
-Reaction step number:           335 
-SrCO3 added:            3.3500e-003 
-Log Sigma pi:          -8.2974e+000 
-XAragonite:             2.1453e-001 
-XStrontianite:          7.8547e-001 
-XCa:                    9.0897e-001 
-XSr:                    9.1032e-002 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                4 
-Reaction step number:           336 
-SrCO3 added:            3.3600e-003 
-Log Sigma pi:          -8.2974e+000 
-XAragonite:             2.1382e-001 
-XStrontianite:          7.8618e-001 
-XCa:                    9.0897e-001 
-XSr:                    9.1032e-002 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                4 
-Reaction step number:           337 
-SrCO3 added:            3.3700e-003 
-Log Sigma pi:          -8.2974e+000 
-XAragonite:             2.1311e-001 
-XStrontianite:          7.8689e-001 
-XCa:                    9.0897e-001 
-XSr:                    9.1032e-002 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                4 
-Reaction step number:           338 
-SrCO3 added:            3.3800e-003 
-Log Sigma pi:          -8.2974e+000 
-XAragonite:             2.1241e-001 
-XStrontianite:          7.8759e-001 
-XCa:                    9.0897e-001 
-XSr:                    9.1032e-002 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                4 
-Reaction step number:           339 
-SrCO3 added:            3.3900e-003 
-Log Sigma pi:          -8.2974e+000 
-XAragonite:             2.1171e-001 
-XStrontianite:          7.8829e-001 
-XCa:                    9.0897e-001 
-XSr:                    9.1032e-002 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                4 
-Reaction step number:           340 
-SrCO3 added:            3.4000e-003 
-Log Sigma pi:          -8.2974e+000 
-XAragonite:             2.1101e-001 
-XStrontianite:          7.8899e-001 
-XCa:                    9.0897e-001 
-XSr:                    9.1032e-002 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                4 
-Reaction step number:           341 
-SrCO3 added:            3.4100e-003 
-Log Sigma pi:          -8.2974e+000 
-XAragonite:             2.1032e-001 
-XStrontianite:          7.8968e-001 
-XCa:                    9.0897e-001 
-XSr:                    9.1032e-002 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                4 
-Reaction step number:           342 
-SrCO3 added:            3.4200e-003 
-Log Sigma pi:          -8.2974e+000 
-XAragonite:             2.0964e-001 
-XStrontianite:          7.9036e-001 
-XCa:                    9.0897e-001 
-XSr:                    9.1032e-002 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                4 
-Reaction step number:           343 
-SrCO3 added:            3.4300e-003 
-Log Sigma pi:          -8.2974e+000 
-XAragonite:             2.0896e-001 
-XStrontianite:          7.9104e-001 
-XCa:                    9.0897e-001 
-XSr:                    9.1032e-002 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                4 
-Reaction step number:           344 
-SrCO3 added:            3.4400e-003 
-Log Sigma pi:          -8.2974e+000 
-XAragonite:             2.0828e-001 
-XStrontianite:          7.9172e-001 
-XCa:                    9.0897e-001 
-XSr:                    9.1032e-002 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                4 
-Reaction step number:           345 
-SrCO3 added:            3.4500e-003 
-Log Sigma pi:          -8.2974e+000 
-XAragonite:             2.0761e-001 
-XStrontianite:          7.9239e-001 
-XCa:                    9.0897e-001 
-XSr:                    9.1032e-002 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                4 
-Reaction step number:           346 
-SrCO3 added:            3.4600e-003 
-Log Sigma pi:          -8.2974e+000 
-XAragonite:             2.0694e-001 
-XStrontianite:          7.9306e-001 
-XCa:                    9.0897e-001 
-XSr:                    9.1032e-002 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                4 
-Reaction step number:           347 
-SrCO3 added:            3.4700e-003 
-Log Sigma pi:          -8.2974e+000 
-XAragonite:             2.0627e-001 
-XStrontianite:          7.9373e-001 
-XCa:                    9.0897e-001 
-XSr:                    9.1032e-002 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                4 
-Reaction step number:           348 
-SrCO3 added:            3.4800e-003 
-Log Sigma pi:          -8.2974e+000 
-XAragonite:             2.0561e-001 
-XStrontianite:          7.9439e-001 
-XCa:                    9.0897e-001 
-XSr:                    9.1032e-002 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                4 
-Reaction step number:           349 
-SrCO3 added:            3.4900e-003 
-Log Sigma pi:          -8.2974e+000 
-XAragonite:             2.0496e-001 
-XStrontianite:          7.9504e-001 
-XCa:                    9.0897e-001 
-XSr:                    9.1032e-002 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                4 
-Reaction step number:           350 
-SrCO3 added:            3.5000e-003 
-Log Sigma pi:          -8.2974e+000 
-XAragonite:             2.0431e-001 
-XStrontianite:          7.9569e-001 
-XCa:                    9.0897e-001 
-XSr:                    9.1032e-002 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                4 
-Reaction step number:           351 
-SrCO3 added:            3.5100e-003 
-Log Sigma pi:          -8.2974e+000 
-XAragonite:             2.0366e-001 
-XStrontianite:          7.9634e-001 
-XCa:                    9.0897e-001 
-XSr:                    9.1032e-002 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                4 
-Reaction step number:           352 
-SrCO3 added:            3.5200e-003 
-Log Sigma pi:          -8.2974e+000 
-XAragonite:             2.0302e-001 
-XStrontianite:          7.9698e-001 
-XCa:                    9.0897e-001 
-XSr:                    9.1032e-002 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                4 
-Reaction step number:           353 
-SrCO3 added:            3.5300e-003 
-Log Sigma pi:          -8.2974e+000 
-XAragonite:             2.0238e-001 
-XStrontianite:          7.9762e-001 
-XCa:                    9.0897e-001 
-XSr:                    9.1032e-002 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                4 
-Reaction step number:           354 
-SrCO3 added:            3.5400e-003 
-Log Sigma pi:          -8.2974e+000 
-XAragonite:             2.0174e-001 
-XStrontianite:          7.9826e-001 
-XCa:                    9.0897e-001 
-XSr:                    9.1032e-002 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                4 
-Reaction step number:           355 
-SrCO3 added:            3.5500e-003 
-Log Sigma pi:          -8.2974e+000 
-XAragonite:             2.0111e-001 
-XStrontianite:          7.9889e-001 
-XCa:                    9.0897e-001 
-XSr:                    9.1032e-002 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                4 
-Reaction step number:           356 
-SrCO3 added:            3.5600e-003 
-Log Sigma pi:          -8.2974e+000 
-XAragonite:             2.0048e-001 
-XStrontianite:          7.9952e-001 
-XCa:                    9.0897e-001 
-XSr:                    9.1032e-002 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                4 
-Reaction step number:           357 
-SrCO3 added:            3.5700e-003 
-Log Sigma pi:          -8.2974e+000 
-XAragonite:             1.9986e-001 
-XStrontianite:          8.0014e-001 
-XCa:                    9.0897e-001 
-XSr:                    9.1032e-002 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                4 
-Reaction step number:           358 
-SrCO3 added:            3.5800e-003 
-Log Sigma pi:          -8.2974e+000 
-XAragonite:             1.9924e-001 
-XStrontianite:          8.0076e-001 
-XCa:                    9.0897e-001 
-XSr:                    9.1032e-002 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                4 
-Reaction step number:           359 
-SrCO3 added:            3.5900e-003 
-Log Sigma pi:          -8.2974e+000 
-XAragonite:             1.9863e-001 
-XStrontianite:          8.0137e-001 
-XCa:                    9.0897e-001 
-XSr:                    9.1032e-002 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                4 
-Reaction step number:           360 
-SrCO3 added:            3.6000e-003 
-Log Sigma pi:          -8.2974e+000 
-XAragonite:             1.9801e-001 
-XStrontianite:          8.0199e-001 
-XCa:                    9.0897e-001 
-XSr:                    9.1032e-002 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                4 
-Reaction step number:           361 
-SrCO3 added:            3.6100e-003 
-Log Sigma pi:          -8.2974e+000 
-XAragonite:             1.9741e-001 
-XStrontianite:          8.0259e-001 
-XCa:                    9.0897e-001 
-XSr:                    9.1032e-002 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                4 
-Reaction step number:           362 
-SrCO3 added:            3.6200e-003 
-Log Sigma pi:          -8.2974e+000 
-XAragonite:             1.9680e-001 
-XStrontianite:          8.0320e-001 
-XCa:                    9.0897e-001 
-XSr:                    9.1032e-002 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                4 
-Reaction step number:           363 
-SrCO3 added:            3.6300e-003 
-Log Sigma pi:          -8.2974e+000 
-XAragonite:             1.9620e-001 
-XStrontianite:          8.0380e-001 
-XCa:                    9.0897e-001 
-XSr:                    9.1032e-002 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                4 
-Reaction step number:           364 
-SrCO3 added:            3.6400e-003 
-Log Sigma pi:          -8.2974e+000 
-XAragonite:             1.9560e-001 
-XStrontianite:          8.0440e-001 
-XCa:                    9.0897e-001 
-XSr:                    9.1032e-002 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                4 
-Reaction step number:           365 
-SrCO3 added:            3.6500e-003 
-Log Sigma pi:          -8.2974e+000 
-XAragonite:             1.9501e-001 
-XStrontianite:          8.0499e-001 
-XCa:                    9.0897e-001 
-XSr:                    9.1032e-002 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                4 
-Reaction step number:           366 
-SrCO3 added:            3.6600e-003 
-Log Sigma pi:          -8.2974e+000 
-XAragonite:             1.9442e-001 
-XStrontianite:          8.0558e-001 
-XCa:                    9.0897e-001 
-XSr:                    9.1032e-002 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                4 
-Reaction step number:           367 
-SrCO3 added:            3.6700e-003 
-Log Sigma pi:          -8.2974e+000 
-XAragonite:             1.9384e-001 
-XStrontianite:          8.0616e-001 
-XCa:                    9.0897e-001 
-XSr:                    9.1032e-002 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                4 
-Reaction step number:           368 
-SrCO3 added:            3.6800e-003 
-Log Sigma pi:          -8.2974e+000 
-XAragonite:             1.9325e-001 
-XStrontianite:          8.0675e-001 
-XCa:                    9.0897e-001 
-XSr:                    9.1032e-002 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                4 
-Reaction step number:           369 
-SrCO3 added:            3.6900e-003 
-Log Sigma pi:          -8.2974e+000 
-XAragonite:             1.9267e-001 
-XStrontianite:          8.0733e-001 
-XCa:                    9.0897e-001 
-XSr:                    9.1032e-002 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                4 
-Reaction step number:           370 
-SrCO3 added:            3.7000e-003 
-Log Sigma pi:          -8.2974e+000 
-XAragonite:             1.9210e-001 
-XStrontianite:          8.0790e-001 
-XCa:                    9.0897e-001 
-XSr:                    9.1032e-002 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                4 
-Reaction step number:           371 
-SrCO3 added:            3.7100e-003 
-Log Sigma pi:          -8.2974e+000 
-XAragonite:             1.9153e-001 
-XStrontianite:          8.0847e-001 
-XCa:                    9.0897e-001 
-XSr:                    9.1032e-002 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                4 
-Reaction step number:           372 
-SrCO3 added:            3.7200e-003 
-Log Sigma pi:          -8.2974e+000 
-XAragonite:             1.9096e-001 
-XStrontianite:          8.0904e-001 
-XCa:                    9.0897e-001 
-XSr:                    9.1032e-002 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                4 
-Reaction step number:           373 
-SrCO3 added:            3.7300e-003 
-Log Sigma pi:          -8.2974e+000 
-XAragonite:             1.9039e-001 
-XStrontianite:          8.0961e-001 
-XCa:                    9.0897e-001 
-XSr:                    9.1032e-002 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                4 
-Reaction step number:           374 
-SrCO3 added:            3.7400e-003 
-Log Sigma pi:          -8.2974e+000 
-XAragonite:             1.8983e-001 
-XStrontianite:          8.1017e-001 
-XCa:                    9.0897e-001 
-XSr:                    9.1032e-002 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                4 
-Reaction step number:           375 
-SrCO3 added:            3.7500e-003 
-Log Sigma pi:          -8.2974e+000 
-XAragonite:             1.8927e-001 
-XStrontianite:          8.1073e-001 
-XCa:                    9.0897e-001 
-XSr:                    9.1032e-002 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                4 
-Reaction step number:           376 
-SrCO3 added:            3.7600e-003 
-Log Sigma pi:          -8.2974e+000 
-XAragonite:             1.8871e-001 
-XStrontianite:          8.1129e-001 
-XCa:                    9.0897e-001 
-XSr:                    9.1032e-002 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                4 
-Reaction step number:           377 
-SrCO3 added:            3.7700e-003 
-Log Sigma pi:          -8.2974e+000 
-XAragonite:             1.8816e-001 
-XStrontianite:          8.1184e-001 
-XCa:                    9.0897e-001 
-XSr:                    9.1032e-002 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                4 
-Reaction step number:           378 
-SrCO3 added:            3.7800e-003 
-Log Sigma pi:          -8.2974e+000 
-XAragonite:             1.8761e-001 
-XStrontianite:          8.1239e-001 
-XCa:                    9.0897e-001 
-XSr:                    9.1032e-002 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                4 
-Reaction step number:           379 
-SrCO3 added:            3.7900e-003 
-Log Sigma pi:          -8.2974e+000 
-XAragonite:             1.8707e-001 
-XStrontianite:          8.1293e-001 
-XCa:                    9.0897e-001 
-XSr:                    9.1032e-002 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                4 
-Reaction step number:           380 
-SrCO3 added:            3.8000e-003 
-Log Sigma pi:          -8.2974e+000 
-XAragonite:             1.8652e-001 
-XStrontianite:          8.1348e-001 
-XCa:                    9.0897e-001 
-XSr:                    9.1032e-002 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                4 
-Reaction step number:           381 
-SrCO3 added:            3.8100e-003 
-Log Sigma pi:          -8.2974e+000 
-XAragonite:             1.8598e-001 
-XStrontianite:          8.1402e-001 
-XCa:                    9.0897e-001 
-XSr:                    9.1032e-002 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                4 
-Reaction step number:           382 
-SrCO3 added:            3.8200e-003 
-Log Sigma pi:          -8.2974e+000 
-XAragonite:             1.8545e-001 
-XStrontianite:          8.1455e-001 
-XCa:                    9.0897e-001 
-XSr:                    9.1032e-002 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                4 
-Reaction step number:           383 
-SrCO3 added:            3.8300e-003 
-Log Sigma pi:          -8.2974e+000 
-XAragonite:             1.8491e-001 
-XStrontianite:          8.1509e-001 
-XCa:                    9.0897e-001 
-XSr:                    9.1032e-002 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                4 
-Reaction step number:           384 
-SrCO3 added:            3.8400e-003 
-Log Sigma pi:          -8.2974e+000 
-XAragonite:             1.8438e-001 
-XStrontianite:          8.1562e-001 
-XCa:                    9.0897e-001 
-XSr:                    9.1032e-002 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                4 
-Reaction step number:           385 
-SrCO3 added:            3.8500e-003 
-Log Sigma pi:          -8.2974e+000 
-XAragonite:             1.8386e-001 
-XStrontianite:          8.1614e-001 
-XCa:                    9.0897e-001 
-XSr:                    9.1032e-002 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                4 
-Reaction step number:           386 
-SrCO3 added:            3.8600e-003 
-Log Sigma pi:          -8.2974e+000 
-XAragonite:             1.8333e-001 
-XStrontianite:          8.1667e-001 
-XCa:                    9.0897e-001 
-XSr:                    9.1032e-002 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                4 
-Reaction step number:           387 
-SrCO3 added:            3.8700e-003 
-Log Sigma pi:          -8.2974e+000 
-XAragonite:             1.8281e-001 
-XStrontianite:          8.1719e-001 
-XCa:                    9.0897e-001 
-XSr:                    9.1032e-002 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                4 
-Reaction step number:           388 
-SrCO3 added:            3.8800e-003 
-Log Sigma pi:          -8.2974e+000 
-XAragonite:             1.8229e-001 
-XStrontianite:          8.1771e-001 
-XCa:                    9.0897e-001 
-XSr:                    9.1032e-002 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                4 
-Reaction step number:           389 
-SrCO3 added:            3.8900e-003 
-Log Sigma pi:          -8.2974e+000 
-XAragonite:             1.8178e-001 
-XStrontianite:          8.1822e-001 
-XCa:                    9.0897e-001 
-XSr:                    9.1032e-002 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                4 
-Reaction step number:           390 
-SrCO3 added:            3.9000e-003 
-Log Sigma pi:          -8.2974e+000 
-XAragonite:             1.8126e-001 
-XStrontianite:          8.1874e-001 
-XCa:                    9.0897e-001 
-XSr:                    9.1032e-002 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                4 
-Reaction step number:           391 
-SrCO3 added:            3.9100e-003 
-Log Sigma pi:          -8.2974e+000 
-XAragonite:             1.8076e-001 
-XStrontianite:          8.1924e-001 
-XCa:                    9.0897e-001 
-XSr:                    9.1032e-002 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                4 
-Reaction step number:           392 
-SrCO3 added:            3.9200e-003 
-Log Sigma pi:          -8.2974e+000 
-XAragonite:             1.8025e-001 
-XStrontianite:          8.1975e-001 
-XCa:                    9.0897e-001 
-XSr:                    9.1032e-002 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                4 
-Reaction step number:           393 
-SrCO3 added:            3.9300e-003 
-Log Sigma pi:          -8.2974e+000 
-XAragonite:             1.7974e-001 
-XStrontianite:          8.2026e-001 
-XCa:                    9.0897e-001 
-XSr:                    9.1032e-002 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                4 
-Reaction step number:           394 
-SrCO3 added:            3.9400e-003 
-Log Sigma pi:          -8.2974e+000 
-XAragonite:             1.7924e-001 
-XStrontianite:          8.2076e-001 
-XCa:                    9.0897e-001 
-XSr:                    9.1032e-002 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                4 
-Reaction step number:           395 
-SrCO3 added:            3.9500e-003 
-Log Sigma pi:          -8.2974e+000 
-XAragonite:             1.7874e-001 
-XStrontianite:          8.2126e-001 
-XCa:                    9.0897e-001 
-XSr:                    9.1032e-002 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                4 
-Reaction step number:           396 
-SrCO3 added:            3.9600e-003 
-Log Sigma pi:          -8.2974e+000 
-XAragonite:             1.7825e-001 
-XStrontianite:          8.2175e-001 
-XCa:                    9.0897e-001 
-XSr:                    9.1032e-002 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                4 
-Reaction step number:           397 
-SrCO3 added:            3.9700e-003 
-Log Sigma pi:          -8.2974e+000 
-XAragonite:             1.7776e-001 
-XStrontianite:          8.2224e-001 
-XCa:                    9.0897e-001 
-XSr:                    9.1032e-002 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                4 
-Reaction step number:           398 
-SrCO3 added:            3.9800e-003 
-Log Sigma pi:          -8.2974e+000 
-XAragonite:             1.7727e-001 
-XStrontianite:          8.2273e-001 
-XCa:                    9.0897e-001 
-XSr:                    9.1032e-002 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                4 
-Reaction step number:           399 
-SrCO3 added:            3.9900e-003 
-Log Sigma pi:          -8.2974e+000 
-XAragonite:             1.7678e-001 
-XStrontianite:          8.2322e-001 
-XCa:                    9.0897e-001 
-XSr:                    9.1032e-002 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                4 
-Reaction step number:           400 
-SrCO3 added:            4.0000e-003 
-Log Sigma pi:          -8.2974e+000 
-XAragonite:             1.7629e-001 
-XStrontianite:          8.2371e-001 
-XCa:                    9.0897e-001 
-XSr:                    9.1032e-002 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                4 
-Reaction step number:           401 
-SrCO3 added:            4.0100e-003 
-Log Sigma pi:          -8.2974e+000 
-XAragonite:             1.7581e-001 
-XStrontianite:          8.2419e-001 
-XCa:                    9.0897e-001 
-XSr:                    9.1032e-002 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                4 
-Reaction step number:           402 
-SrCO3 added:            4.0200e-003 
-Log Sigma pi:          -8.2974e+000 
-XAragonite:             1.7533e-001 
-XStrontianite:          8.2467e-001 
-XCa:                    9.0897e-001 
-XSr:                    9.1032e-002 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                4 
-Reaction step number:           403 
-SrCO3 added:            4.0300e-003 
-Log Sigma pi:          -8.2974e+000 
-XAragonite:             1.7486e-001 
-XStrontianite:          8.2514e-001 
-XCa:                    9.0897e-001 
-XSr:                    9.1032e-002 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                4 
-Reaction step number:           404 
-SrCO3 added:            4.0400e-003 
-Log Sigma pi:          -8.2974e+000 
-XAragonite:             1.7438e-001 
-XStrontianite:          8.2562e-001 
-XCa:                    9.0897e-001 
-XSr:                    9.1032e-002 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                4 
-Reaction step number:           405 
-SrCO3 added:            4.0500e-003 
-Log Sigma pi:          -8.2974e+000 
-XAragonite:             1.7391e-001 
-XStrontianite:          8.2609e-001 
-XCa:                    9.0897e-001 
-XSr:                    9.1032e-002 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                4 
-Reaction step number:           406 
-SrCO3 added:            4.0600e-003 
-Log Sigma pi:          -8.2974e+000 
-XAragonite:             1.7344e-001 
-XStrontianite:          8.2656e-001 
-XCa:                    9.0897e-001 
-XSr:                    9.1032e-002 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                4 
-Reaction step number:           407 
-SrCO3 added:            4.0700e-003 
-Log Sigma pi:          -8.2974e+000 
-XAragonite:             1.7297e-001 
-XStrontianite:          8.2703e-001 
-XCa:                    9.0897e-001 
-XSr:                    9.1032e-002 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                4 
-Reaction step number:           408 
-SrCO3 added:            4.0800e-003 
-Log Sigma pi:          -8.2974e+000 
-XAragonite:             1.7251e-001 
-XStrontianite:          8.2749e-001 
-XCa:                    9.0897e-001 
-XSr:                    9.1032e-002 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                4 
-Reaction step number:           409 
-SrCO3 added:            4.0900e-003 
-Log Sigma pi:          -8.2974e+000 
-XAragonite:             1.7205e-001 
-XStrontianite:          8.2795e-001 
-XCa:                    9.0897e-001 
-XSr:                    9.1032e-002 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                4 
-Reaction step number:           410 
-SrCO3 added:            4.1000e-003 
-Log Sigma pi:          -8.2974e+000 
-XAragonite:             1.7159e-001 
-XStrontianite:          8.2841e-001 
-XCa:                    9.0897e-001 
-XSr:                    9.1032e-002 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                4 
-Reaction step number:           411 
-SrCO3 added:            4.1100e-003 
-Log Sigma pi:          -8.2974e+000 
-XAragonite:             1.7113e-001 
-XStrontianite:          8.2887e-001 
-XCa:                    9.0897e-001 
-XSr:                    9.1032e-002 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                4 
-Reaction step number:           412 
-SrCO3 added:            4.1200e-003 
-Log Sigma pi:          -8.2974e+000 
-XAragonite:             1.7068e-001 
-XStrontianite:          8.2932e-001 
-XCa:                    9.0897e-001 
-XSr:                    9.1032e-002 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                4 
-Reaction step number:           413 
-SrCO3 added:            4.1300e-003 
-Log Sigma pi:          -8.2974e+000 
-XAragonite:             1.7023e-001 
-XStrontianite:          8.2977e-001 
-XCa:                    9.0897e-001 
-XSr:                    9.1032e-002 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                4 
-Reaction step number:           414 
-SrCO3 added:            4.1400e-003 
-Log Sigma pi:          -8.2974e+000 
-XAragonite:             1.6978e-001 
-XStrontianite:          8.3022e-001 
-XCa:                    9.0897e-001 
-XSr:                    9.1032e-002 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                4 
-Reaction step number:           415 
-SrCO3 added:            4.1500e-003 
-Log Sigma pi:          -8.2974e+000 
-XAragonite:             1.6933e-001 
-XStrontianite:          8.3067e-001 
-XCa:                    9.0897e-001 
-XSr:                    9.1032e-002 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                4 
-Reaction step number:           416 
-SrCO3 added:            4.1600e-003 
-Log Sigma pi:          -8.2974e+000 
-XAragonite:             1.6888e-001 
-XStrontianite:          8.3112e-001 
-XCa:                    9.0897e-001 
-XSr:                    9.1032e-002 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                4 
-Reaction step number:           417 
-SrCO3 added:            4.1700e-003 
-Log Sigma pi:          -8.2974e+000 
-XAragonite:             1.6844e-001 
-XStrontianite:          8.3156e-001 
-XCa:                    9.0897e-001 
-XSr:                    9.1032e-002 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                4 
-Reaction step number:           418 
-SrCO3 added:            4.1800e-003 
-Log Sigma pi:          -8.2974e+000 
-XAragonite:             1.6800e-001 
-XStrontianite:          8.3200e-001 
-XCa:                    9.0897e-001 
-XSr:                    9.1032e-002 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                4 
-Reaction step number:           419 
-SrCO3 added:            4.1900e-003 
-Log Sigma pi:          -8.2974e+000 
-XAragonite:             1.6756e-001 
-XStrontianite:          8.3244e-001 
-XCa:                    9.0897e-001 
-XSr:                    9.1032e-002 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                4 
-Reaction step number:           420 
-SrCO3 added:            4.2000e-003 
-Log Sigma pi:          -8.2974e+000 
-XAragonite:             1.6713e-001 
-XStrontianite:          8.3287e-001 
-XCa:                    9.0897e-001 
-XSr:                    9.1032e-002 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                4 
-Reaction step number:           421 
-SrCO3 added:            4.2100e-003 
-Log Sigma pi:          -8.2974e+000 
-XAragonite:             1.6669e-001 
-XStrontianite:          8.3331e-001 
-XCa:                    9.0897e-001 
-XSr:                    9.1032e-002 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                4 
-Reaction step number:           422 
-SrCO3 added:            4.2200e-003 
-Log Sigma pi:          -8.2974e+000 
-XAragonite:             1.6626e-001 
-XStrontianite:          8.3374e-001 
-XCa:                    9.0897e-001 
-XSr:                    9.1032e-002 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                4 
-Reaction step number:           423 
-SrCO3 added:            4.2300e-003 
-Log Sigma pi:          -8.2974e+000 
-XAragonite:             1.6583e-001 
-XStrontianite:          8.3417e-001 
-XCa:                    9.0897e-001 
-XSr:                    9.1032e-002 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                4 
-Reaction step number:           424 
-SrCO3 added:            4.2400e-003 
-Log Sigma pi:          -8.2974e+000 
-XAragonite:             1.6541e-001 
-XStrontianite:          8.3459e-001 
-XCa:                    9.0897e-001 
-XSr:                    9.1032e-002 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                4 
-Reaction step number:           425 
-SrCO3 added:            4.2500e-003 
-Log Sigma pi:          -8.2974e+000 
-XAragonite:             1.6498e-001 
-XStrontianite:          8.3502e-001 
-XCa:                    9.0897e-001 
-XSr:                    9.1032e-002 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                4 
-Reaction step number:           426 
-SrCO3 added:            4.2600e-003 
-Log Sigma pi:          -8.2974e+000 
-XAragonite:             1.6456e-001 
-XStrontianite:          8.3544e-001 
-XCa:                    9.0897e-001 
-XSr:                    9.1032e-002 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                4 
-Reaction step number:           427 
-SrCO3 added:            4.2700e-003 
-Log Sigma pi:          -8.2974e+000 
-XAragonite:             1.6414e-001 
-XStrontianite:          8.3586e-001 
-XCa:                    9.0897e-001 
-XSr:                    9.1032e-002 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                4 
-Reaction step number:           428 
-SrCO3 added:            4.2800e-003 
-Log Sigma pi:          -8.2974e+000 
-XAragonite:             1.6372e-001 
-XStrontianite:          8.3628e-001 
-XCa:                    9.0897e-001 
-XSr:                    9.1032e-002 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                4 
-Reaction step number:           429 
-SrCO3 added:            4.2900e-003 
-Log Sigma pi:          -8.2974e+000 
-XAragonite:             1.6331e-001 
-XStrontianite:          8.3669e-001 
-XCa:                    9.0897e-001 
-XSr:                    9.1032e-002 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                4 
-Reaction step number:           430 
-SrCO3 added:            4.3000e-003 
-Log Sigma pi:          -8.2974e+000 
-XAragonite:             1.6289e-001 
-XStrontianite:          8.3711e-001 
-XCa:                    9.0897e-001 
-XSr:                    9.1032e-002 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                4 
-Reaction step number:           431 
-SrCO3 added:            4.3100e-003 
-Log Sigma pi:          -8.2974e+000 
-XAragonite:             1.6248e-001 
-XStrontianite:          8.3752e-001 
-XCa:                    9.0897e-001 
-XSr:                    9.1032e-002 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                4 
-Reaction step number:           432 
-SrCO3 added:            4.3200e-003 
-Log Sigma pi:          -8.2974e+000 
-XAragonite:             1.6207e-001 
-XStrontianite:          8.3793e-001 
-XCa:                    9.0897e-001 
-XSr:                    9.1032e-002 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                4 
-Reaction step number:           433 
-SrCO3 added:            4.3300e-003 
-Log Sigma pi:          -8.2974e+000 
-XAragonite:             1.6166e-001 
-XStrontianite:          8.3834e-001 
-XCa:                    9.0897e-001 
-XSr:                    9.1032e-002 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                4 
-Reaction step number:           434 
-SrCO3 added:            4.3400e-003 
-Log Sigma pi:          -8.2974e+000 
-XAragonite:             1.6126e-001 
-XStrontianite:          8.3874e-001 
-XCa:                    9.0897e-001 
-XSr:                    9.1032e-002 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                4 
-Reaction step number:           435 
-SrCO3 added:            4.3500e-003 
-Log Sigma pi:          -8.2974e+000 
-XAragonite:             1.6086e-001 
-XStrontianite:          8.3914e-001 
-XCa:                    9.0897e-001 
-XSr:                    9.1032e-002 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                4 
-Reaction step number:           436 
-SrCO3 added:            4.3600e-003 
-Log Sigma pi:          -8.2974e+000 
-XAragonite:             1.6045e-001 
-XStrontianite:          8.3955e-001 
-XCa:                    9.0897e-001 
-XSr:                    9.1032e-002 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                4 
-Reaction step number:           437 
-SrCO3 added:            4.3700e-003 
-Log Sigma pi:          -8.2974e+000 
-XAragonite:             1.6005e-001 
-XStrontianite:          8.3995e-001 
-XCa:                    9.0897e-001 
-XSr:                    9.1032e-002 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                4 
-Reaction step number:           438 
-SrCO3 added:            4.3800e-003 
-Log Sigma pi:          -8.2974e+000 
-XAragonite:             1.5966e-001 
-XStrontianite:          8.4034e-001 
-XCa:                    9.0897e-001 
-XSr:                    9.1032e-002 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                4 
-Reaction step number:           439 
-SrCO3 added:            4.3900e-003 
-Log Sigma pi:          -8.2974e+000 
-XAragonite:             1.5926e-001 
-XStrontianite:          8.4074e-001 
-XCa:                    9.0897e-001 
-XSr:                    9.1032e-002 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                4 
-Reaction step number:           440 
-SrCO3 added:            4.4000e-003 
-Log Sigma pi:          -8.2974e+000 
-XAragonite:             1.5887e-001 
-XStrontianite:          8.4113e-001 
-XCa:                    9.0897e-001 
-XSr:                    9.1032e-002 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                4 
-Reaction step number:           441 
-SrCO3 added:            4.4100e-003 
-Log Sigma pi:          -8.2974e+000 
-XAragonite:             1.5848e-001 
-XStrontianite:          8.4152e-001 
-XCa:                    9.0897e-001 
-XSr:                    9.1032e-002 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                4 
-Reaction step number:           442 
-SrCO3 added:            4.4200e-003 
-Log Sigma pi:          -8.2974e+000 
-XAragonite:             1.5809e-001 
-XStrontianite:          8.4191e-001 
-XCa:                    9.0897e-001 
-XSr:                    9.1032e-002 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                4 
-Reaction step number:           443 
-SrCO3 added:            4.4300e-003 
-Log Sigma pi:          -8.2974e+000 
-XAragonite:             1.5770e-001 
-XStrontianite:          8.4230e-001 
-XCa:                    9.0897e-001 
-XSr:                    9.1032e-002 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                4 
-Reaction step number:           444 
-SrCO3 added:            4.4400e-003 
-Log Sigma pi:          -8.2974e+000 
-XAragonite:             1.5731e-001 
-XStrontianite:          8.4269e-001 
-XCa:                    9.0897e-001 
-XSr:                    9.1032e-002 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                4 
-Reaction step number:           445 
-SrCO3 added:            4.4500e-003 
-Log Sigma pi:          -8.2974e+000 
-XAragonite:             1.5693e-001 
-XStrontianite:          8.4307e-001 
-XCa:                    9.0897e-001 
-XSr:                    9.1032e-002 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                4 
-Reaction step number:           446 
-SrCO3 added:            4.4600e-003 
-Log Sigma pi:          -8.2974e+000 
-XAragonite:             1.5655e-001 
-XStrontianite:          8.4345e-001 
-XCa:                    9.0897e-001 
-XSr:                    9.1032e-002 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                4 
-Reaction step number:           447 
-SrCO3 added:            4.4700e-003 
-Log Sigma pi:          -8.2974e+000 
-XAragonite:             1.5617e-001 
-XStrontianite:          8.4383e-001 
-XCa:                    9.0897e-001 
-XSr:                    9.1032e-002 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                4 
-Reaction step number:           448 
-SrCO3 added:            4.4800e-003 
-Log Sigma pi:          -8.2974e+000 
-XAragonite:             1.5579e-001 
-XStrontianite:          8.4421e-001 
-XCa:                    9.0897e-001 
-XSr:                    9.1032e-002 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                4 
-Reaction step number:           449 
-SrCO3 added:            4.4900e-003 
-Log Sigma pi:          -8.2974e+000 
-XAragonite:             1.5541e-001 
-XStrontianite:          8.4459e-001 
-XCa:                    9.0897e-001 
-XSr:                    9.1032e-002 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                4 
-Reaction step number:           450 
-SrCO3 added:            4.5000e-003 
-Log Sigma pi:          -8.2974e+000 
-XAragonite:             1.5504e-001 
-XStrontianite:          8.4496e-001 
-XCa:                    9.0897e-001 
-XSr:                    9.1032e-002 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                4 
-Reaction step number:           451 
-SrCO3 added:            4.5100e-003 
-Log Sigma pi:          -8.2974e+000 
-XAragonite:             1.5466e-001 
-XStrontianite:          8.4534e-001 
-XCa:                    9.0897e-001 
-XSr:                    9.1032e-002 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                4 
-Reaction step number:           452 
-SrCO3 added:            4.5200e-003 
-Log Sigma pi:          -8.2974e+000 
-XAragonite:             1.5429e-001 
-XStrontianite:          8.4571e-001 
-XCa:                    9.0897e-001 
-XSr:                    9.1032e-002 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                4 
-Reaction step number:           453 
-SrCO3 added:            4.5300e-003 
-Log Sigma pi:          -8.2974e+000 
-XAragonite:             1.5392e-001 
-XStrontianite:          8.4608e-001 
-XCa:                    9.0897e-001 
-XSr:                    9.1032e-002 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                4 
-Reaction step number:           454 
-SrCO3 added:            4.5400e-003 
-Log Sigma pi:          -8.2974e+000 
-XAragonite:             1.5355e-001 
-XStrontianite:          8.4645e-001 
-XCa:                    9.0897e-001 
-XSr:                    9.1032e-002 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                4 
-Reaction step number:           455 
-SrCO3 added:            4.5500e-003 
-Log Sigma pi:          -8.2974e+000 
-XAragonite:             1.5319e-001 
-XStrontianite:          8.4681e-001 
-XCa:                    9.0897e-001 
-XSr:                    9.1032e-002 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                4 
-Reaction step number:           456 
-SrCO3 added:            4.5600e-003 
-Log Sigma pi:          -8.2974e+000 
-XAragonite:             1.5282e-001 
-XStrontianite:          8.4718e-001 
-XCa:                    9.0897e-001 
-XSr:                    9.1032e-002 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                4 
-Reaction step number:           457 
-SrCO3 added:            4.5700e-003 
-Log Sigma pi:          -8.2974e+000 
-XAragonite:             1.5246e-001 
-XStrontianite:          8.4754e-001 
-XCa:                    9.0897e-001 
-XSr:                    9.1032e-002 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                4 
-Reaction step number:           458 
-SrCO3 added:            4.5800e-003 
-Log Sigma pi:          -8.2974e+000 
-XAragonite:             1.5210e-001 
-XStrontianite:          8.4790e-001 
-XCa:                    9.0897e-001 
-XSr:                    9.1032e-002 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                4 
-Reaction step number:           459 
-SrCO3 added:            4.5900e-003 
-Log Sigma pi:          -8.2974e+000 
-XAragonite:             1.5174e-001 
-XStrontianite:          8.4826e-001 
-XCa:                    9.0897e-001 
-XSr:                    9.1032e-002 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                4 
-Reaction step number:           460 
-SrCO3 added:            4.6000e-003 
-Log Sigma pi:          -8.2974e+000 
-XAragonite:             1.5139e-001 
-XStrontianite:          8.4861e-001 
-XCa:                    9.0897e-001 
-XSr:                    9.1032e-002 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                4 
-Reaction step number:           461 
-SrCO3 added:            4.6100e-003 
-Log Sigma pi:          -8.2974e+000 
-XAragonite:             1.5103e-001 
-XStrontianite:          8.4897e-001 
-XCa:                    9.0897e-001 
-XSr:                    9.1032e-002 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                4 
-Reaction step number:           462 
-SrCO3 added:            4.6200e-003 
-Log Sigma pi:          -8.2974e+000 
-XAragonite:             1.5068e-001 
-XStrontianite:          8.4932e-001 
-XCa:                    9.0897e-001 
-XSr:                    9.1032e-002 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                4 
-Reaction step number:           463 
-SrCO3 added:            4.6300e-003 
-Log Sigma pi:          -8.2974e+000 
-XAragonite:             1.5032e-001 
-XStrontianite:          8.4968e-001 
-XCa:                    9.0897e-001 
-XSr:                    9.1032e-002 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                4 
-Reaction step number:           464 
-SrCO3 added:            4.6400e-003 
-Log Sigma pi:          -8.2974e+000 
-XAragonite:             1.4997e-001 
-XStrontianite:          8.5003e-001 
-XCa:                    9.0897e-001 
-XSr:                    9.1032e-002 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                4 
-Reaction step number:           465 
-SrCO3 added:            4.6500e-003 
-Log Sigma pi:          -8.2974e+000 
-XAragonite:             1.4962e-001 
-XStrontianite:          8.5038e-001 
-XCa:                    9.0897e-001 
-XSr:                    9.1032e-002 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                4 
-Reaction step number:           466 
-SrCO3 added:            4.6600e-003 
-Log Sigma pi:          -8.2974e+000 
-XAragonite:             1.4928e-001 
-XStrontianite:          8.5072e-001 
-XCa:                    9.0897e-001 
-XSr:                    9.1032e-002 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                4 
-Reaction step number:           467 
-SrCO3 added:            4.6700e-003 
-Log Sigma pi:          -8.2974e+000 
-XAragonite:             1.4893e-001 
-XStrontianite:          8.5107e-001 
-XCa:                    9.0897e-001 
-XSr:                    9.1032e-002 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                4 
-Reaction step number:           468 
-SrCO3 added:            4.6800e-003 
-Log Sigma pi:          -8.2974e+000 
-XAragonite:             1.4859e-001 
-XStrontianite:          8.5141e-001 
-XCa:                    9.0897e-001 
-XSr:                    9.1032e-002 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                4 
-Reaction step number:           469 
-SrCO3 added:            4.6900e-003 
-Log Sigma pi:          -8.2974e+000 
-XAragonite:             1.4824e-001 
-XStrontianite:          8.5176e-001 
-XCa:                    9.0897e-001 
-XSr:                    9.1032e-002 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                4 
-Reaction step number:           470 
-SrCO3 added:            4.7000e-003 
-Log Sigma pi:          -8.2974e+000 
-XAragonite:             1.4790e-001 
-XStrontianite:          8.5210e-001 
-XCa:                    9.0897e-001 
-XSr:                    9.1032e-002 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                4 
-Reaction step number:           471 
-SrCO3 added:            4.7100e-003 
-Log Sigma pi:          -8.2974e+000 
-XAragonite:             1.4756e-001 
-XStrontianite:          8.5244e-001 
-XCa:                    9.0897e-001 
-XSr:                    9.1032e-002 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                4 
-Reaction step number:           472 
-SrCO3 added:            4.7200e-003 
-Log Sigma pi:          -8.2974e+000 
-XAragonite:             1.4723e-001 
-XStrontianite:          8.5277e-001 
-XCa:                    9.0897e-001 
-XSr:                    9.1032e-002 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                4 
-Reaction step number:           473 
-SrCO3 added:            4.7300e-003 
-Log Sigma pi:          -8.2974e+000 
-XAragonite:             1.4689e-001 
-XStrontianite:          8.5311e-001 
-XCa:                    9.0897e-001 
-XSr:                    9.1032e-002 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                4 
-Reaction step number:           474 
-SrCO3 added:            4.7400e-003 
-Log Sigma pi:          -8.2974e+000 
-XAragonite:             1.4655e-001 
-XStrontianite:          8.5345e-001 
-XCa:                    9.0897e-001 
-XSr:                    9.1032e-002 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                4 
-Reaction step number:           475 
-SrCO3 added:            4.7500e-003 
-Log Sigma pi:          -8.2974e+000 
-XAragonite:             1.4622e-001 
-XStrontianite:          8.5378e-001 
-XCa:                    9.0897e-001 
-XSr:                    9.1032e-002 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                4 
-Reaction step number:           476 
-SrCO3 added:            4.7600e-003 
-Log Sigma pi:          -8.2974e+000 
-XAragonite:             1.4589e-001 
-XStrontianite:          8.5411e-001 
-XCa:                    9.0897e-001 
-XSr:                    9.1032e-002 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                4 
-Reaction step number:           477 
-SrCO3 added:            4.7700e-003 
-Log Sigma pi:          -8.2974e+000 
-XAragonite:             1.4556e-001 
-XStrontianite:          8.5444e-001 
-XCa:                    9.0897e-001 
-XSr:                    9.1032e-002 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                4 
-Reaction step number:           478 
-SrCO3 added:            4.7800e-003 
-Log Sigma pi:          -8.2974e+000 
-XAragonite:             1.4523e-001 
-XStrontianite:          8.5477e-001 
-XCa:                    9.0897e-001 
-XSr:                    9.1032e-002 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                4 
-Reaction step number:           479 
-SrCO3 added:            4.7900e-003 
-Log Sigma pi:          -8.2974e+000 
-XAragonite:             1.4490e-001 
-XStrontianite:          8.5510e-001 
-XCa:                    9.0897e-001 
-XSr:                    9.1032e-002 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                4 
-Reaction step number:           480 
-SrCO3 added:            4.8000e-003 
-Log Sigma pi:          -8.2974e+000 
-XAragonite:             1.4458e-001 
-XStrontianite:          8.5542e-001 
-XCa:                    9.0897e-001 
-XSr:                    9.1032e-002 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                4 
-Reaction step number:           481 
-SrCO3 added:            4.8100e-003 
-Log Sigma pi:          -8.2974e+000 
-XAragonite:             1.4425e-001 
-XStrontianite:          8.5575e-001 
-XCa:                    9.0897e-001 
-XSr:                    9.1032e-002 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                4 
-Reaction step number:           482 
-SrCO3 added:            4.8200e-003 
-Log Sigma pi:          -8.2974e+000 
-XAragonite:             1.4393e-001 
-XStrontianite:          8.5607e-001 
-XCa:                    9.0897e-001 
-XSr:                    9.1032e-002 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                4 
-Reaction step number:           483 
-SrCO3 added:            4.8300e-003 
-Log Sigma pi:          -8.2974e+000 
-XAragonite:             1.4361e-001 
-XStrontianite:          8.5639e-001 
-XCa:                    9.0897e-001 
-XSr:                    9.1032e-002 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                4 
-Reaction step number:           484 
-SrCO3 added:            4.8400e-003 
-Log Sigma pi:          -8.2974e+000 
-XAragonite:             1.4329e-001 
-XStrontianite:          8.5671e-001 
-XCa:                    9.0897e-001 
-XSr:                    9.1032e-002 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                4 
-Reaction step number:           485 
-SrCO3 added:            4.8500e-003 
-Log Sigma pi:          -8.2974e+000 
-XAragonite:             1.4297e-001 
-XStrontianite:          8.5703e-001 
-XCa:                    9.0897e-001 
-XSr:                    9.1032e-002 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                4 
-Reaction step number:           486 
-SrCO3 added:            4.8600e-003 
-Log Sigma pi:          -8.2974e+000 
-XAragonite:             1.4265e-001 
-XStrontianite:          8.5735e-001 
-XCa:                    9.0897e-001 
-XSr:                    9.1032e-002 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                4 
-Reaction step number:           487 
-SrCO3 added:            4.8700e-003 
-Log Sigma pi:          -8.2974e+000 
-XAragonite:             1.4234e-001 
-XStrontianite:          8.5766e-001 
-XCa:                    9.0897e-001 
-XSr:                    9.1032e-002 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                4 
-Reaction step number:           488 
-SrCO3 added:            4.8800e-003 
-Log Sigma pi:          -8.2974e+000 
-XAragonite:             1.4212e-001 
-XStrontianite:          8.5788e-001 
-XCa:                    9.0896e-001 
-XSr:                    9.1043e-002 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                4 
-Reaction step number:           489 
-SrCO3 added:            4.8900e-003 
-Log Sigma pi:          -8.2975e+000 
-XAragonite:             1.4208e-001 
-XStrontianite:          8.5792e-001 
-XCa:                    9.0892e-001 
-XSr:                    9.1075e-002 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                4 
-Reaction step number:           490 
-SrCO3 added:            4.9000e-003 
-Log Sigma pi:          -8.2977e+000 
-XAragonite:             1.4204e-001 
-XStrontianite:          8.5796e-001 
-XCa:                    9.0889e-001 
-XSr:                    9.1107e-002 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                4 
-Reaction step number:           491 
-SrCO3 added:            4.9100e-003 
-Log Sigma pi:          -8.2978e+000 
-XAragonite:             1.4200e-001 
-XStrontianite:          8.5800e-001 
-XCa:                    9.0886e-001 
-XSr:                    9.1139e-002 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                4 
-Reaction step number:           492 
-SrCO3 added:            4.9200e-003 
-Log Sigma pi:          -8.2979e+000 
-XAragonite:             1.4195e-001 
-XStrontianite:          8.5805e-001 
-XCa:                    9.0883e-001 
-XSr:                    9.1171e-002 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                4 
-Reaction step number:           493 
-SrCO3 added:            4.9300e-003 
-Log Sigma pi:          -8.2980e+000 
-XAragonite:             1.4191e-001 
-XStrontianite:          8.5809e-001 
-XCa:                    9.0880e-001 
-XSr:                    9.1202e-002 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                4 
-Reaction step number:           494 
-SrCO3 added:            4.9400e-003 
-Log Sigma pi:          -8.2982e+000 
-XAragonite:             1.4187e-001 
-XStrontianite:          8.5813e-001 
-XCa:                    9.0877e-001 
-XSr:                    9.1234e-002 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                4 
-Reaction step number:           495 
-SrCO3 added:            4.9500e-003 
-Log Sigma pi:          -8.2983e+000 
-XAragonite:             1.4183e-001 
-XStrontianite:          8.5817e-001 
-XCa:                    9.0873e-001 
-XSr:                    9.1266e-002 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                4 
-Reaction step number:           496 
-SrCO3 added:            4.9600e-003 
-Log Sigma pi:          -8.2984e+000 
-XAragonite:             1.4179e-001 
-XStrontianite:          8.5821e-001 
-XCa:                    9.0870e-001 
-XSr:                    9.1298e-002 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                4 
-Reaction step number:           497 
-SrCO3 added:            4.9700e-003 
-Log Sigma pi:          -8.2986e+000 
-XAragonite:             1.4174e-001 
-XStrontianite:          8.5826e-001 
-XCa:                    9.0867e-001 
-XSr:                    9.1330e-002 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                4 
-Reaction step number:           498 
-SrCO3 added:            4.9800e-003 
-Log Sigma pi:          -8.2987e+000 
-XAragonite:             1.4170e-001 
-XStrontianite:          8.5830e-001 
-XCa:                    9.0864e-001 
-XSr:                    9.1361e-002 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                4 
-Reaction step number:           499 
-SrCO3 added:            4.9900e-003 
-Log Sigma pi:          -8.2988e+000 
-XAragonite:             1.4166e-001 
-XStrontianite:          8.5834e-001 
-XCa:                    9.0861e-001 
-XSr:                    9.1393e-002 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                4 
-Reaction step number:           500 
-SrCO3 added:            5.0000e-003 
-Log Sigma pi:          -8.2989e+000 
-XAragonite:             1.4162e-001 
-XStrontianite:          8.5838e-001 
-XCa:                    9.0858e-001 
-XSr:                    9.1425e-002 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-	USE solution 1
-	USE solid_solution 1
-	REACTION 1
-	        SrCO3   1.0
-	        .1 in 20 steps 
-	END     
-----------------------------------User print-----------------------------------
-
-Simulation number:                5 
-Reaction step number:             1 
-SrCO3 added:            5.0000e-003 
-Log Sigma pi:          -8.2989e+000 
-XAragonite:             1.4162e-001 
-XStrontianite:          8.5838e-001 
-XCa:                    9.0858e-001 
-XSr:                    9.1425e-002 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                5 
-Reaction step number:             2 
-SrCO3 added:            1.0000e-002 
-Log Sigma pi:          -8.3554e+000 
-XAragonite:             1.2447e-001 
-XStrontianite:          8.7553e-001 
-XCa:                    8.9362e-001 
-XSr:                    1.0638e-001 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                5 
-Reaction step number:             3 
-SrCO3 added:            1.5000e-002 
-Log Sigma pi:          -8.4009e+000 
-XAragonite:             1.1217e-001 
-XStrontianite:          8.8783e-001 
-XCa:                    8.8002e-001 
-XSr:                    1.1998e-001 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                5 
-Reaction step number:             4 
-SrCO3 added:            2.0000e-002 
-Log Sigma pi:          -8.4394e+000 
-XAragonite:             1.0269e-001 
-XStrontianite:          8.9731e-001 
-XCa:                    8.6737e-001 
-XSr:                    1.3263e-001 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                5 
-Reaction step number:             5 
-SrCO3 added:            2.5000e-002 
-Log Sigma pi:          -8.4726e+000 
-XAragonite:             9.5063e-002 
-XStrontianite:          9.0494e-001 
-XCa:                    8.5547e-001 
-XSr:                    1.4453e-001 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                5 
-Reaction step number:             6 
-SrCO3 added:            3.0000e-002 
-Log Sigma pi:          -8.5020e+000 
-XAragonite:             8.8733e-002 
-XStrontianite:          9.1127e-001 
-XCa:                    8.4417e-001 
-XSr:                    1.5583e-001 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                5 
-Reaction step number:             7 
-SrCO3 added:            3.5000e-002 
-Log Sigma pi:          -8.5282e+000 
-XAragonite:             8.3362e-002 
-XStrontianite:          9.1664e-001 
-XCa:                    8.3338e-001 
-XSr:                    1.6662e-001 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                5 
-Reaction step number:             8 
-SrCO3 added:            4.0000e-002 
-Log Sigma pi:          -8.5520e+000 
-XAragonite:             7.8729e-002 
-XStrontianite:          9.2127e-001 
-XCa:                    8.2306e-001 
-XSr:                    1.7694e-001 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                5 
-Reaction step number:             9 
-SrCO3 added:            4.5000e-002 
-Log Sigma pi:          -8.5736e+000 
-XAragonite:             7.4675e-002 
-XStrontianite:          9.2532e-001 
-XCa:                    8.1313e-001 
-XSr:                    1.8687e-001 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                5 
-Reaction step number:            10 
-SrCO3 added:            5.0000e-002 
-Log Sigma pi:          -8.5934e+000 
-XAragonite:             7.1091e-002 
-XStrontianite:          9.2891e-001 
-XCa:                    8.0358e-001 
-XSr:                    1.9642e-001 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                5 
-Reaction step number:            11 
-SrCO3 added:            5.5000e-002 
-Log Sigma pi:          -8.6117e+000 
-XAragonite:             6.7891e-002 
-XStrontianite:          9.3211e-001 
-XCa:                    7.9435e-001 
-XSr:                    2.0565e-001 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                5 
-Reaction step number:            12 
-SrCO3 added:            6.0000e-002 
-Log Sigma pi:          -8.6288e+000 
-XAragonite:             6.5012e-002 
-XStrontianite:          9.3499e-001 
-XCa:                    7.8543e-001 
-XSr:                    2.1457e-001 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                5 
-Reaction step number:            13 
-SrCO3 added:            6.5000e-002 
-Log Sigma pi:          -8.6446e+000 
-XAragonite:             6.2405e-002 
-XStrontianite:          9.3760e-001 
-XCa:                    7.7679e-001 
-XSr:                    2.2321e-001 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                5 
-Reaction step number:            14 
-SrCO3 added:            7.0000e-002 
-Log Sigma pi:          -8.6594e+000 
-XAragonite:             6.0029e-002 
-XStrontianite:          9.3997e-001 
-XCa:                    7.6842e-001 
-XSr:                    2.3158e-001 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                5 
-Reaction step number:            15 
-SrCO3 added:            7.5000e-002 
-Log Sigma pi:          -8.6734e+000 
-XAragonite:             5.7853e-002 
-XStrontianite:          9.4215e-001 
-XCa:                    7.6029e-001 
-XSr:                    2.3971e-001 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                5 
-Reaction step number:            16 
-SrCO3 added:            8.0000e-002 
-Log Sigma pi:          -8.6865e+000 
-XAragonite:             5.5851e-002 
-XStrontianite:          9.4415e-001 
-XCa:                    7.5239e-001 
-XSr:                    2.4761e-001 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                5 
-Reaction step number:            17 
-SrCO3 added:            8.5000e-002 
-Log Sigma pi:          -8.6989e+000 
-XAragonite:             5.4001e-002 
-XStrontianite:          9.4600e-001 
-XCa:                    7.4471e-001 
-XSr:                    2.5529e-001 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                5 
-Reaction step number:            18 
-SrCO3 added:            9.0000e-002 
-Log Sigma pi:          -8.7106e+000 
-XAragonite:             5.2285e-002 
-XStrontianite:          9.4771e-001 
-XCa:                    7.3723e-001 
-XSr:                    2.6277e-001 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                5 
-Reaction step number:            19 
-SrCO3 added:            9.5000e-002 
-Log Sigma pi:          -8.7217e+000 
-XAragonite:             5.0689e-002 
-XStrontianite:          9.4931e-001 
-XCa:                    7.2995e-001 
-XSr:                    2.7005e-001 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                5 
-Reaction step number:            20 
-SrCO3 added:            1.0000e-001 
-Log Sigma pi:          -8.7323e+000 
-XAragonite:             4.9199e-002 
-XStrontianite:          9.5080e-001 
-XCa:                    7.2285e-001 
-XSr:                    2.7715e-001 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-	USE solution 1
-	USE solid_solution 1
-	REACTION 1
-	        SrCO3   1.0
-	        10.0 in 100 steps 
-	END     
-----------------------------------User print-----------------------------------
-
-Simulation number:                6 
-Reaction step number:             1 
-SrCO3 added:            1.0000e-001 
-Log Sigma pi:          -8.7323e+000 
-XAragonite:             4.9199e-002 
-XStrontianite:          9.5080e-001 
-XCa:                    7.2285e-001 
-XSr:                    2.7715e-001 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                6 
-Reaction step number:             2 
-SrCO3 added:            2.0000e-001 
-Log Sigma pi:          -8.8736e+000 
-XAragonite:             3.1644e-002 
-XStrontianite:          9.6836e-001 
-XCa:                    6.0934e-001 
-XSr:                    3.9066e-001 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                6 
-Reaction step number:             3 
-SrCO3 added:            3.0000e-001 
-Log Sigma pi:          -8.9506e+000 
-XAragonite:             2.3703e-002 
-XStrontianite:          9.7630e-001 
-XCa:                    5.3013e-001 
-XSr:                    4.6987e-001 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                6 
-Reaction step number:             4 
-SrCO3 added:            4.0000e-001 
-Log Sigma pi:          -9.0006e+000 
-XAragonite:             1.9069e-002 
-XStrontianite:          9.8093e-001 
-XCa:                    4.7057e-001 
-XSr:                    5.2943e-001 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                6 
-Reaction step number:             5 
-SrCO3 added:            5.0000e-001 
-Log Sigma pi:          -9.0363e+000 
-XAragonite:             1.6001e-002 
-XStrontianite:          9.8400e-001 
-XCa:                    4.2376e-001 
-XSr:                    5.7624e-001 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                6 
-Reaction step number:             6 
-SrCO3 added:            6.0000e-001 
-Log Sigma pi:          -9.0633e+000 
-XAragonite:             1.3808e-002 
-XStrontianite:          9.8619e-001 
-XCa:                    3.8581e-001 
-XSr:                    6.1419e-001 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                6 
-Reaction step number:             7 
-SrCO3 added:            7.0000e-001 
-Log Sigma pi:          -9.0844e+000 
-XAragonite:             1.2157e-002 
-XStrontianite:          9.8784e-001 
-XCa:                    3.5434e-001 
-XSr:                    6.4566e-001 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                6 
-Reaction step number:             8 
-SrCO3 added:            8.0000e-001 
-Log Sigma pi:          -9.1015e+000 
-XAragonite:             1.0867e-002 
-XStrontianite:          9.8913e-001 
-XCa:                    3.2777e-001 
-XSr:                    6.7223e-001 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                6 
-Reaction step number:             9 
-SrCO3 added:            9.0000e-001 
-Log Sigma pi:          -9.1156e+000 
-XAragonite:             9.8291e-003 
-XStrontianite:          9.9017e-001 
-XCa:                    3.0500e-001 
-XSr:                    6.9500e-001 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                6 
-Reaction step number:            10 
-SrCO3 added:                      1 
-Log Sigma pi:          -9.1275e+000 
-XAragonite:             8.9753e-003 
-XStrontianite:          9.9102e-001 
-XCa:                    2.8526e-001 
-XSr:                    7.1474e-001 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                6 
-Reaction step number:            11 
-SrCO3 added:            1.1000e+000 
-Log Sigma pi:          -9.1377e+000 
-XAragonite:             8.2601e-003 
-XStrontianite:          9.9174e-001 
-XCa:                    2.6796e-001 
-XSr:                    7.3204e-001 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                6 
-Reaction step number:            12 
-SrCO3 added:            1.2000e+000 
-Log Sigma pi:          -9.1465e+000 
-XAragonite:             7.6520e-003 
-XStrontianite:          9.9235e-001 
-XCa:                    2.5268e-001 
-XSr:                    7.4732e-001 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                6 
-Reaction step number:            13 
-SrCO3 added:            1.3000e+000 
-Log Sigma pi:          -9.1542e+000 
-XAragonite:             7.1283e-003 
-XStrontianite:          9.9287e-001 
-XCa:                    2.3907e-001 
-XSr:                    7.6093e-001 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                6 
-Reaction step number:            14 
-SrCO3 added:            1.4000e+000 
-Log Sigma pi:          -9.1610e+000 
-XAragonite:             6.6725e-003 
-XStrontianite:          9.9333e-001 
-XCa:                    2.2688e-001 
-XSr:                    7.7312e-001 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                6 
-Reaction step number:            15 
-SrCO3 added:            1.5000e+000 
-Log Sigma pi:          -9.1670e+000 
-XAragonite:             6.2720e-003 
-XStrontianite:          9.9373e-001 
-XCa:                    2.1588e-001 
-XSr:                    7.8412e-001 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                6 
-Reaction step number:            16 
-SrCO3 added:            1.6000e+000 
-Log Sigma pi:          -9.1724e+000 
-XAragonite:             5.9173e-003 
-XStrontianite:          9.9408e-001 
-XCa:                    2.0591e-001 
-XSr:                    7.9409e-001 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                6 
-Reaction step number:            17 
-SrCO3 added:            1.7000e+000 
-Log Sigma pi:          -9.1772e+000 
-XAragonite:             5.6010e-003 
-XStrontianite:          9.9440e-001 
-XCa:                    1.9683e-001 
-XSr:                    8.0317e-001 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                6 
-Reaction step number:            18 
-SrCO3 added:            1.8000e+000 
-Log Sigma pi:          -9.1816e+000 
-XAragonite:             5.3170e-003 
-XStrontianite:          9.9468e-001 
-XCa:                    1.8852e-001 
-XSr:                    8.1148e-001 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                6 
-Reaction step number:            19 
-SrCO3 added:            1.9000e+000 
-Log Sigma pi:          -9.1856e+000 
-XAragonite:             5.0606e-003 
-XStrontianite:          9.9494e-001 
-XCa:                    1.8089e-001 
-XSr:                    8.1911e-001 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                6 
-Reaction step number:            20 
-SrCO3 added:                      2 
-Log Sigma pi:          -9.1892e+000 
-XAragonite:             4.8280e-003 
-XStrontianite:          9.9517e-001 
-XCa:                    1.7386e-001 
-XSr:                    8.2614e-001 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                6 
-Reaction step number:            21 
-SrCO3 added:            2.1000e+000 
-Log Sigma pi:          -9.1926e+000 
-XAragonite:             4.6159e-003 
-XStrontianite:          9.9538e-001 
-XCa:                    1.6736e-001 
-XSr:                    8.3264e-001 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                6 
-Reaction step number:            22 
-SrCO3 added:            2.2000e+000 
-Log Sigma pi:          -9.1957e+000 
-XAragonite:             4.4218e-003 
-XStrontianite:          9.9558e-001 
-XCa:                    1.6133e-001 
-XSr:                    8.3867e-001 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                6 
-Reaction step number:            23 
-SrCO3 added:            2.3000e+000 
-Log Sigma pi:          -9.1985e+000 
-XAragonite:             4.2435e-003 
-XStrontianite:          9.9576e-001 
-XCa:                    1.5573e-001 
-XSr:                    8.4427e-001 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                6 
-Reaction step number:            24 
-SrCO3 added:            2.4000e+000 
-Log Sigma pi:          -9.2012e+000 
-XAragonite:             4.0790e-003 
-XStrontianite:          9.9592e-001 
-XCa:                    1.5050e-001 
-XSr:                    8.4950e-001 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                6 
-Reaction step number:            25 
-SrCO3 added:            2.5000e+000 
-Log Sigma pi:          -9.2036e+000 
-XAragonite:             3.9269e-003 
-XStrontianite:          9.9607e-001 
-XCa:                    1.4561e-001 
-XSr:                    8.5439e-001 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                6 
-Reaction step number:            26 
-SrCO3 added:            2.6000e+000 
-Log Sigma pi:          -9.2059e+000 
-XAragonite:             3.7858e-003 
-XStrontianite:          9.9621e-001 
-XCa:                    1.4103e-001 
-XSr:                    8.5897e-001 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                6 
-Reaction step number:            27 
-SrCO3 added:            2.7000e+000 
-Log Sigma pi:          -9.2080e+000 
-XAragonite:             3.6545e-003 
-XStrontianite:          9.9635e-001 
-XCa:                    1.3674e-001 
-XSr:                    8.6326e-001 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                6 
-Reaction step number:            28 
-SrCO3 added:            2.8000e+000 
-Log Sigma pi:          -9.2100e+000 
-XAragonite:             3.5320e-003 
-XStrontianite:          9.9647e-001 
-XCa:                    1.3269e-001 
-XSr:                    8.6731e-001 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                6 
-Reaction step number:            29 
-SrCO3 added:            2.9000e+000 
-Log Sigma pi:          -9.2119e+000 
-XAragonite:             3.4175e-003 
-XStrontianite:          9.9658e-001 
-XCa:                    1.2889e-001 
-XSr:                    8.7111e-001 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                6 
-Reaction step number:            30 
-SrCO3 added:                      3 
-Log Sigma pi:          -9.2137e+000 
-XAragonite:             3.3103e-003 
-XStrontianite:          9.9669e-001 
-XCa:                    1.2529e-001 
-XSr:                    8.7471e-001 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                6 
-Reaction step number:            31 
-SrCO3 added:            3.1000e+000 
-Log Sigma pi:          -9.2153e+000 
-XAragonite:             3.2096e-003 
-XStrontianite:          9.9679e-001 
-XCa:                    1.2189e-001 
-XSr:                    8.7811e-001 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                6 
-Reaction step number:            32 
-SrCO3 added:            3.2000e+000 
-Log Sigma pi:          -9.2169e+000 
-XAragonite:             3.1148e-003 
-XStrontianite:          9.9689e-001 
-XCa:                    1.1867e-001 
-XSr:                    8.8133e-001 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                6 
-Reaction step number:            33 
-SrCO3 added:            3.3000e+000 
-Log Sigma pi:          -9.2184e+000 
-XAragonite:             3.0255e-003 
-XStrontianite:          9.9697e-001 
-XCa:                    1.1562e-001 
-XSr:                    8.8438e-001 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                6 
-Reaction step number:            34 
-SrCO3 added:            3.4000e+000 
-Log Sigma pi:          -9.2198e+000 
-XAragonite:             2.9412e-003 
-XStrontianite:          9.9706e-001 
-XCa:                    1.1272e-001 
-XSr:                    8.8728e-001 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                6 
-Reaction step number:            35 
-SrCO3 added:            3.5000e+000 
-Log Sigma pi:          -9.2211e+000 
-XAragonite:             2.8615e-003 
-XStrontianite:          9.9714e-001 
-XCa:                    1.0996e-001 
-XSr:                    8.9004e-001 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                6 
-Reaction step number:            36 
-SrCO3 added:            3.6000e+000 
-Log Sigma pi:          -9.2223e+000 
-XAragonite:             2.7860e-003 
-XStrontianite:          9.9721e-001 
-XCa:                    1.0734e-001 
-XSr:                    8.9266e-001 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                6 
-Reaction step number:            37 
-SrCO3 added:            3.7000e+000 
-Log Sigma pi:          -9.2235e+000 
-XAragonite:             2.7144e-003 
-XStrontianite:          9.9729e-001 
-XCa:                    1.0483e-001 
-XSr:                    8.9517e-001 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                6 
-Reaction step number:            38 
-SrCO3 added:            3.8000e+000 
-Log Sigma pi:          -9.2247e+000 
-XAragonite:             2.6464e-003 
-XStrontianite:          9.9735e-001 
-XCa:                    1.0245e-001 
-XSr:                    8.9755e-001 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                6 
-Reaction step number:            39 
-SrCO3 added:            3.9000e+000 
-Log Sigma pi:          -9.2258e+000 
-XAragonite:             2.5817e-003 
-XStrontianite:          9.9742e-001 
-XCa:                    1.0016e-001 
-XSr:                    8.9984e-001 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                6 
-Reaction step number:            40 
-SrCO3 added:                      4 
-Log Sigma pi:          -9.2268e+000 
-XAragonite:             2.5201e-003 
-XStrontianite:          9.9748e-001 
-XCa:                    9.7983e-002 
-XSr:                    9.0202e-001 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                6 
-Reaction step number:            41 
-SrCO3 added:            4.1000e+000 
-Log Sigma pi:          -9.2278e+000 
-XAragonite:             2.4614e-003 
-XStrontianite:          9.9754e-001 
-XCa:                    9.5894e-002 
-XSr:                    9.0411e-001 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                6 
-Reaction step number:            42 
-SrCO3 added:            4.2000e+000 
-Log Sigma pi:          -9.2287e+000 
-XAragonite:             2.4054e-003 
-XStrontianite:          9.9759e-001 
-XCa:                    9.3893e-002 
-XSr:                    9.0611e-001 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                6 
-Reaction step number:            43 
-SrCO3 added:            4.3000e+000 
-Log Sigma pi:          -9.2296e+000 
-XAragonite:             2.3518e-003 
-XStrontianite:          9.9765e-001 
-XCa:                    9.1974e-002 
-XSr:                    9.0803e-001 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                6 
-Reaction step number:            44 
-SrCO3 added:            4.4000e+000 
-Log Sigma pi:          -9.2305e+000 
-XAragonite:             2.3006e-003 
-XStrontianite:          9.9770e-001 
-XCa:                    9.0132e-002 
-XSr:                    9.0987e-001 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                6 
-Reaction step number:            45 
-SrCO3 added:            4.5000e+000 
-Log Sigma pi:          -9.2313e+000 
-XAragonite:             2.2516e-003 
-XStrontianite:          9.9775e-001 
-XCa:                    8.8362e-002 
-XSr:                    9.1164e-001 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                6 
-Reaction step number:            46 
-SrCO3 added:            4.6000e+000 
-Log Sigma pi:          -9.2321e+000 
-XAragonite:             2.2047e-003 
-XStrontianite:          9.9780e-001 
-XCa:                    8.6660e-002 
-XSr:                    9.1334e-001 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                6 
-Reaction step number:            47 
-SrCO3 added:            4.7000e+000 
-Log Sigma pi:          -9.2329e+000 
-XAragonite:             2.1596e-003 
-XStrontianite:          9.9784e-001 
-XCa:                    8.5023e-002 
-XSr:                    9.1498e-001 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                6 
-Reaction step number:            48 
-SrCO3 added:            4.8000e+000 
-Log Sigma pi:          -9.2336e+000 
-XAragonite:             2.1164e-003 
-XStrontianite:          9.9788e-001 
-XCa:                    8.3447e-002 
-XSr:                    9.1655e-001 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                6 
-Reaction step number:            49 
-SrCO3 added:            4.9000e+000 
-Log Sigma pi:          -9.2344e+000 
-XAragonite:             2.0748e-003 
-XStrontianite:          9.9793e-001 
-XCa:                    8.1929e-002 
-XSr:                    9.1807e-001 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                6 
-Reaction step number:            50 
-SrCO3 added:                      5 
-Log Sigma pi:          -9.2350e+000 
-XAragonite:             2.0349e-003 
-XStrontianite:          9.9797e-001 
-XCa:                    8.0464e-002 
-XSr:                    9.1954e-001 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                6 
-Reaction step number:            51 
-SrCO3 added:            5.1000e+000 
-Log Sigma pi:          -9.2357e+000 
-XAragonite:             1.9965e-003 
-XStrontianite:          9.9800e-001 
-XCa:                    7.9051e-002 
-XSr:                    9.2095e-001 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                6 
-Reaction step number:            52 
-SrCO3 added:            5.2000e+000 
-Log Sigma pi:          -9.2363e+000 
-XAragonite:             1.9595e-003 
-XStrontianite:          9.9804e-001 
-XCa:                    7.7687e-002 
-XSr:                    9.2231e-001 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                6 
-Reaction step number:            53 
-SrCO3 added:            5.3000e+000 
-Log Sigma pi:          -9.2369e+000 
-XAragonite:             1.9238e-003 
-XStrontianite:          9.9808e-001 
-XCa:                    7.6370e-002 
-XSr:                    9.2363e-001 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                6 
-Reaction step number:            54 
-SrCO3 added:            5.4000e+000 
-Log Sigma pi:          -9.2375e+000 
-XAragonite:             1.8895e-003 
-XStrontianite:          9.9811e-001 
-XCa:                    7.5096e-002 
-XSr:                    9.2490e-001 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                6 
-Reaction step number:            55 
-SrCO3 added:            5.5000e+000 
-Log Sigma pi:          -9.2381e+000 
-XAragonite:             1.8563e-003 
-XStrontianite:          9.9814e-001 
-XCa:                    7.3864e-002 
-XSr:                    9.2614e-001 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                6 
-Reaction step number:            56 
-SrCO3 added:            5.6000e+000 
-Log Sigma pi:          -9.2387e+000 
-XAragonite:             1.8243e-003 
-XStrontianite:          9.9818e-001 
-XCa:                    7.2672e-002 
-XSr:                    9.2733e-001 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                6 
-Reaction step number:            57 
-SrCO3 added:            5.7000e+000 
-Log Sigma pi:          -9.2392e+000 
-XAragonite:             1.7934e-003 
-XStrontianite:          9.9821e-001 
-XCa:                    7.1518e-002 
-XSr:                    9.2848e-001 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                6 
-Reaction step number:            58 
-SrCO3 added:            5.8000e+000 
-Log Sigma pi:          -9.2397e+000 
-XAragonite:             1.7635e-003 
-XStrontianite:          9.9824e-001 
-XCa:                    7.0400e-002 
-XSr:                    9.2960e-001 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                6 
-Reaction step number:            59 
-SrCO3 added:            5.9000e+000 
-Log Sigma pi:          -9.2402e+000 
-XAragonite:             1.7345e-003 
-XStrontianite:          9.9827e-001 
-XCa:                    6.9317e-002 
-XSr:                    9.3068e-001 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                6 
-Reaction step number:            60 
-SrCO3 added:                      6 
-Log Sigma pi:          -9.2407e+000 
-XAragonite:             1.7066e-003 
-XStrontianite:          9.9829e-001 
-XCa:                    6.8266e-002 
-XSr:                    9.3173e-001 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                6 
-Reaction step number:            61 
-SrCO3 added:            6.1000e+000 
-Log Sigma pi:          -9.2412e+000 
-XAragonite:             1.6795e-003 
-XStrontianite:          9.9832e-001 
-XCa:                    6.7247e-002 
-XSr:                    9.3275e-001 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                6 
-Reaction step number:            62 
-SrCO3 added:            6.2000e+000 
-Log Sigma pi:          -9.2416e+000 
-XAragonite:             1.6532e-003 
-XStrontianite:          9.9835e-001 
-XCa:                    6.6258e-002 
-XSr:                    9.3374e-001 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                6 
-Reaction step number:            63 
-SrCO3 added:            6.3000e+000 
-Log Sigma pi:          -9.2420e+000 
-XAragonite:             1.6278e-003 
-XStrontianite:          9.9837e-001 
-XCa:                    6.5297e-002 
-XSr:                    9.3470e-001 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                6 
-Reaction step number:            64 
-SrCO3 added:            6.4000e+000 
-Log Sigma pi:          -9.2425e+000 
-XAragonite:             1.6031e-003 
-XStrontianite:          9.9840e-001 
-XCa:                    6.4364e-002 
-XSr:                    9.3564e-001 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                6 
-Reaction step number:            65 
-SrCO3 added:            6.5000e+000 
-Log Sigma pi:          -9.2429e+000 
-XAragonite:             1.5792e-003 
-XStrontianite:          9.9842e-001 
-XCa:                    6.3457e-002 
-XSr:                    9.3654e-001 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                6 
-Reaction step number:            66 
-SrCO3 added:            6.6000e+000 
-Log Sigma pi:          -9.2433e+000 
-XAragonite:             1.5560e-003 
-XStrontianite:          9.9844e-001 
-XCa:                    6.2576e-002 
-XSr:                    9.3742e-001 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                6 
-Reaction step number:            67 
-SrCO3 added:            6.7000e+000 
-Log Sigma pi:          -9.2437e+000 
-XAragonite:             1.5334e-003 
-XStrontianite:          9.9847e-001 
-XCa:                    6.1718e-002 
-XSr:                    9.3828e-001 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                6 
-Reaction step number:            68 
-SrCO3 added:            6.8000e+000 
-Log Sigma pi:          -9.2441e+000 
-XAragonite:             1.5115e-003 
-XStrontianite:          9.9849e-001 
-XCa:                    6.0884e-002 
-XSr:                    9.3912e-001 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                6 
-Reaction step number:            69 
-SrCO3 added:            6.9000e+000 
-Log Sigma pi:          -9.2444e+000 
-XAragonite:             1.4902e-003 
-XStrontianite:          9.9851e-001 
-XCa:                    6.0073e-002 
-XSr:                    9.3993e-001 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                6 
-Reaction step number:            70 
-SrCO3 added:                      7 
-Log Sigma pi:          -9.2448e+000 
-XAragonite:             1.4695e-003 
-XStrontianite:          9.9853e-001 
-XCa:                    5.9282e-002 
-XSr:                    9.4072e-001 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                6 
-Reaction step number:            71 
-SrCO3 added:            7.1000e+000 
-Log Sigma pi:          -9.2451e+000 
-XAragonite:             1.4494e-003 
-XStrontianite:          9.9855e-001 
-XCa:                    5.8512e-002 
-XSr:                    9.4149e-001 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                6 
-Reaction step number:            72 
-SrCO3 added:            7.2000e+000 
-Log Sigma pi:          -9.2455e+000 
-XAragonite:             1.4298e-003 
-XStrontianite:          9.9857e-001 
-XCa:                    5.7762e-002 
-XSr:                    9.4224e-001 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                6 
-Reaction step number:            73 
-SrCO3 added:            7.3000e+000 
-Log Sigma pi:          -9.2458e+000 
-XAragonite:             1.4108e-003 
-XStrontianite:          9.9859e-001 
-XCa:                    5.7031e-002 
-XSr:                    9.4297e-001 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                6 
-Reaction step number:            74 
-SrCO3 added:            7.4000e+000 
-Log Sigma pi:          -9.2461e+000 
-XAragonite:             1.3922e-003 
-XStrontianite:          9.9861e-001 
-XCa:                    5.6318e-002 
-XSr:                    9.4368e-001 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                6 
-Reaction step number:            75 
-SrCO3 added:            7.5000e+000 
-Log Sigma pi:          -9.2465e+000 
-XAragonite:             1.3741e-003 
-XStrontianite:          9.9863e-001 
-XCa:                    5.5623e-002 
-XSr:                    9.4438e-001 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                6 
-Reaction step number:            76 
-SrCO3 added:            7.6000e+000 
-Log Sigma pi:          -9.2468e+000 
-XAragonite:             1.3565e-003 
-XStrontianite:          9.9864e-001 
-XCa:                    5.4944e-002 
-XSr:                    9.4506e-001 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                6 
-Reaction step number:            77 
-SrCO3 added:            7.7000e+000 
-Log Sigma pi:          -9.2471e+000 
-XAragonite:             1.3393e-003 
-XStrontianite:          9.9866e-001 
-XCa:                    5.4282e-002 
-XSr:                    9.4572e-001 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                6 
-Reaction step number:            78 
-SrCO3 added:            7.8000e+000 
-Log Sigma pi:          -9.2474e+000 
-XAragonite:             1.3226e-003 
-XStrontianite:          9.9868e-001 
-XCa:                    5.3636e-002 
-XSr:                    9.4636e-001 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                6 
-Reaction step number:            79 
-SrCO3 added:            7.9000e+000 
-Log Sigma pi:          -9.2476e+000 
-XAragonite:             1.3063e-003 
-XStrontianite:          9.9869e-001 
-XCa:                    5.3005e-002 
-XSr:                    9.4699e-001 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                6 
-Reaction step number:            80 
-SrCO3 added:                      8 
-Log Sigma pi:          -9.2479e+000 
-XAragonite:             1.2903e-003 
-XStrontianite:          9.9871e-001 
-XCa:                    5.2389e-002 
-XSr:                    9.4761e-001 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                6 
-Reaction step number:            81 
-SrCO3 added:            8.1000e+000 
-Log Sigma pi:          -9.2482e+000 
-XAragonite:             1.2748e-003 
-XStrontianite:          9.9873e-001 
-XCa:                    5.1787e-002 
-XSr:                    9.4821e-001 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                6 
-Reaction step number:            82 
-SrCO3 added:            8.2000e+000 
-Log Sigma pi:          -9.2485e+000 
-XAragonite:             1.2596e-003 
-XStrontianite:          9.9874e-001 
-XCa:                    5.1199e-002 
-XSr:                    9.4880e-001 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                6 
-Reaction step number:            83 
-SrCO3 added:            8.3000e+000 
-Log Sigma pi:          -9.2487e+000 
-XAragonite:             1.2448e-003 
-XStrontianite:          9.9876e-001 
-XCa:                    5.0623e-002 
-XSr:                    9.4938e-001 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                6 
-Reaction step number:            84 
-SrCO3 added:            8.4000e+000 
-Log Sigma pi:          -9.2490e+000 
-XAragonite:             1.2303e-003 
-XStrontianite:          9.9877e-001 
-XCa:                    5.0061e-002 
-XSr:                    9.4994e-001 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                6 
-Reaction step number:            85 
-SrCO3 added:            8.5000e+000 
-Log Sigma pi:          -9.2492e+000 
-XAragonite:             1.2162e-003 
-XStrontianite:          9.9878e-001 
-XCa:                    4.9511e-002 
-XSr:                    9.5049e-001 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                6 
-Reaction step number:            86 
-SrCO3 added:            8.6000e+000 
-Log Sigma pi:          -9.2495e+000 
-XAragonite:             1.2024e-003 
-XStrontianite:          9.9880e-001 
-XCa:                    4.8973e-002 
-XSr:                    9.5103e-001 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                6 
-Reaction step number:            87 
-SrCO3 added:            8.7000e+000 
-Log Sigma pi:          -9.2497e+000 
-XAragonite:             1.1889e-003 
-XStrontianite:          9.9881e-001 
-XCa:                    4.8447e-002 
-XSr:                    9.5155e-001 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                6 
-Reaction step number:            88 
-SrCO3 added:            8.8000e+000 
-Log Sigma pi:          -9.2499e+000 
-XAragonite:             1.1757e-003 
-XStrontianite:          9.9882e-001 
-XCa:                    4.7931e-002 
-XSr:                    9.5207e-001 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                6 
-Reaction step number:            89 
-SrCO3 added:            8.9000e+000 
-Log Sigma pi:          -9.2502e+000 
-XAragonite:             1.1628e-003 
-XStrontianite:          9.9884e-001 
-XCa:                    4.7427e-002 
-XSr:                    9.5257e-001 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                6 
-Reaction step number:            90 
-SrCO3 added:                      9 
-Log Sigma pi:          -9.2504e+000 
-XAragonite:             1.1501e-003 
-XStrontianite:          9.9885e-001 
-XCa:                    4.6933e-002 
-XSr:                    9.5307e-001 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                6 
-Reaction step number:            91 
-SrCO3 added:            9.1000e+000 
-Log Sigma pi:          -9.2506e+000 
-XAragonite:             1.1378e-003 
-XStrontianite:          9.9886e-001 
-XCa:                    4.6449e-002 
-XSr:                    9.5355e-001 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                6 
-Reaction step number:            92 
-SrCO3 added:            9.2000e+000 
-Log Sigma pi:          -9.2508e+000 
-XAragonite:             1.1257e-003 
-XStrontianite:          9.9887e-001 
-XCa:                    4.5975e-002 
-XSr:                    9.5402e-001 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                6 
-Reaction step number:            93 
-SrCO3 added:            9.3000e+000 
-Log Sigma pi:          -9.2510e+000 
-XAragonite:             1.1138e-003 
-XStrontianite:          9.9889e-001 
-XCa:                    4.5511e-002 
-XSr:                    9.5449e-001 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                6 
-Reaction step number:            94 
-SrCO3 added:            9.4000e+000 
-Log Sigma pi:          -9.2512e+000 
-XAragonite:             1.1022e-003 
-XStrontianite:          9.9890e-001 
-XCa:                    4.5056e-002 
-XSr:                    9.5494e-001 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                6 
-Reaction step number:            95 
-SrCO3 added:            9.5000e+000 
-Log Sigma pi:          -9.2514e+000 
-XAragonite:             1.0909e-003 
-XStrontianite:          9.9891e-001 
-XCa:                    4.4610e-002 
-XSr:                    9.5539e-001 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                6 
-Reaction step number:            96 
-SrCO3 added:            9.6000e+000 
-Log Sigma pi:          -9.2516e+000 
-XAragonite:             1.0797e-003 
-XStrontianite:          9.9892e-001 
-XCa:                    4.4173e-002 
-XSr:                    9.5583e-001 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                6 
-Reaction step number:            97 
-SrCO3 added:            9.7000e+000 
-Log Sigma pi:          -9.2518e+000 
-XAragonite:             1.0688e-003 
-XStrontianite:          9.9893e-001 
-XCa:                    4.3744e-002 
-XSr:                    9.5626e-001 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                6 
-Reaction step number:            98 
-SrCO3 added:            9.8000e+000 
-Log Sigma pi:          -9.2520e+000 
-XAragonite:             1.0582e-003 
-XStrontianite:          9.9894e-001 
-XCa:                    4.3324e-002 
-XSr:                    9.5668e-001 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                6 
-Reaction step number:            99 
-SrCO3 added:            9.9000e+000 
-Log Sigma pi:          -9.2522e+000 
-XAragonite:             1.0477e-003 
-XStrontianite:          9.9895e-001 
-XCa:                    4.2911e-002 
-XSr:                    9.5709e-001 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
-----------------------------------User print-----------------------------------
-
-Simulation number:                6 
-Reaction step number:           100 
-SrCO3 added:                     10 
-Log Sigma pi:          -9.2524e+000 
-XAragonite:             1.0374e-003 
-XStrontianite:          9.9896e-001 
-XCa:                    4.2507e-002 
-XSr:                    9.5749e-001 
-Misc 1:                 4.8032e-003 
-Misc 2:                 8.5786e-001 
-
--------------------------------
-End of Run after 1.352 Seconds.
--------------------------------
-
diff --git a/examples_pc/ex10.sel b/examples_pc/ex10.sel
deleted file mode 100644
index 6a891ddb..00000000
--- a/examples_pc/ex10.sel
+++ /dev/null
@@ -1,621 +0,0 @@
-    reaction	  lg_SigmaPi	      X_Arag	    X_Stront	     X_Ca_aq	     X_Sr_aq	   mol_Misc1	   mol_Misc2	    mol_Arag	  mol_Stront	
- 1.0000e-005	-8.3356e+000	 9.9996e-001	 4.1861e-005	 9.9906e-001	 9.4386e-004	 1.0000e-010	 1.0000e-010	 6.5385e-006	 2.7372e-010	
- 2.0000e-005	-8.3352e+000	 9.9992e-001	 8.3830e-005	 9.9811e-001	 1.8871e-003	 1.0000e-010	 1.0000e-010	 1.3075e-005	 1.0962e-009	
- 3.0000e-005	-8.3348e+000	 9.9987e-001	 1.2591e-004	 9.9717e-001	 2.8296e-003	 1.0000e-010	 1.0000e-010	 1.9609e-005	 2.4693e-009	
- 4.0000e-005	-8.3345e+000	 9.9983e-001	 1.6809e-004	 9.9623e-001	 3.7714e-003	 1.0000e-010	 1.0000e-010	 2.6142e-005	 4.3950e-009	
- 5.0000e-005	-8.3341e+000	 9.9979e-001	 2.1039e-004	 9.9529e-001	 4.7126e-003	 1.0000e-010	 1.0000e-010	 3.2672e-005	 6.8752e-009	
- 6.0000e-005	-8.3337e+000	 9.9975e-001	 2.5279e-004	 9.9435e-001	 5.6532e-003	 1.0000e-010	 1.0000e-010	 3.9200e-005	 9.9120e-009	
- 7.0000e-005	-8.3333e+000	 9.9970e-001	 2.9531e-004	 9.9341e-001	 6.5930e-003	 1.0000e-010	 1.0000e-010	 4.5726e-005	 1.3507e-008	
- 8.0000e-005	-8.3329e+000	 9.9966e-001	 3.3794e-004	 9.9247e-001	 7.5322e-003	 1.0000e-010	 1.0000e-010	 5.2249e-005	 1.7663e-008	
- 9.0000e-005	-8.3325e+000	 9.9962e-001	 3.8068e-004	 9.9153e-001	 8.4707e-003	 1.0000e-010	 1.0000e-010	 5.8771e-005	 2.2381e-008	
- 1.0000e-004	-8.3322e+000	 9.9958e-001	 4.2353e-004	 9.9059e-001	 9.4086e-003	 1.0000e-010	 1.0000e-010	 6.5291e-005	 2.7664e-008	
- 1.1000e-004	-8.3318e+000	 9.9953e-001	 4.6649e-004	 9.8965e-001	 1.0346e-002	 1.0000e-010	 1.0000e-010	 7.1808e-005	 3.3513e-008	
- 1.2000e-004	-8.3314e+000	 9.9949e-001	 5.0956e-004	 9.8872e-001	 1.1282e-002	 1.0000e-010	 1.0000e-010	 7.8323e-005	 3.9931e-008	
- 1.3000e-004	-8.3310e+000	 9.9945e-001	 5.5275e-004	 9.8778e-001	 1.2218e-002	 1.0000e-010	 1.0000e-010	 8.4837e-005	 4.6920e-008	
- 1.4000e-004	-8.3306e+000	 9.9940e-001	 5.9605e-004	 9.8685e-001	 1.3153e-002	 1.0000e-010	 1.0000e-010	 9.1348e-005	 5.4481e-008	
- 1.5000e-004	-8.3302e+000	 9.9936e-001	 6.3947e-004	 9.8591e-001	 1.4088e-002	 1.0000e-010	 1.0000e-010	 9.7857e-005	 6.2616e-008	
- 1.6000e-004	-8.3299e+000	 9.9932e-001	 6.8300e-004	 9.8498e-001	 1.5022e-002	 1.0000e-010	 1.0000e-010	 1.0436e-004	 7.1329e-008	
- 1.7000e-004	-8.3295e+000	 9.9927e-001	 7.2664e-004	 9.8405e-001	 1.5955e-002	 1.0000e-010	 1.0000e-010	 1.1087e-004	 8.0621e-008	
- 1.8000e-004	-8.3291e+000	 9.9923e-001	 7.7041e-004	 9.8311e-001	 1.6887e-002	 1.0000e-010	 1.0000e-010	 1.1737e-004	 9.0493e-008	
- 1.9000e-004	-8.3287e+000	 9.9919e-001	 8.1428e-004	 9.8218e-001	 1.7819e-002	 1.0000e-010	 1.0000e-010	 1.2387e-004	 1.0095e-007	
- 2.0000e-004	-8.3283e+000	 9.9914e-001	 8.5828e-004	 9.8125e-001	 1.8750e-002	 1.0000e-010	 1.0000e-010	 1.3037e-004	 1.1199e-007	
- 2.1000e-004	-8.3279e+000	 9.9910e-001	 9.0239e-004	 9.8032e-001	 1.9681e-002	 1.0000e-010	 1.0000e-010	 1.3687e-004	 1.2362e-007	
- 2.2000e-004	-8.3275e+000	 9.9905e-001	 9.4662e-004	 9.7939e-001	 2.0611e-002	 1.0000e-010	 1.0000e-010	 1.4336e-004	 1.3584e-007	
- 2.3000e-004	-8.3272e+000	 9.9901e-001	 9.9096e-004	 9.7846e-001	 2.1540e-002	 1.0000e-010	 1.0000e-010	 1.4985e-004	 1.4865e-007	
- 2.4000e-004	-8.3268e+000	 9.9896e-001	 1.0354e-003	 9.7753e-001	 2.2468e-002	 1.0000e-010	 1.0000e-010	 1.5634e-004	 1.6205e-007	
- 2.5000e-004	-8.3264e+000	 9.9892e-001	 1.0800e-003	 9.7660e-001	 2.3396e-002	 1.0000e-010	 1.0000e-010	 1.6283e-004	 1.7605e-007	
- 2.6000e-004	-8.3260e+000	 9.9888e-001	 1.1247e-003	 9.7568e-001	 2.4323e-002	 1.0000e-010	 1.0000e-010	 1.6932e-004	 1.9065e-007	
- 2.7000e-004	-8.3256e+000	 9.9883e-001	 1.1695e-003	 9.7475e-001	 2.5250e-002	 1.0000e-010	 1.0000e-010	 1.7580e-004	 2.0585e-007	
- 2.8000e-004	-8.3252e+000	 9.9879e-001	 1.2145e-003	 9.7382e-001	 2.6176e-002	 1.0000e-010	 1.0000e-010	 1.8228e-004	 2.2165e-007	
- 2.9000e-004	-8.3248e+000	 9.9874e-001	 1.2596e-003	 9.7290e-001	 2.7101e-002	 1.0000e-010	 1.0000e-010	 1.8876e-004	 2.3805e-007	
- 3.0000e-004	-8.3245e+000	 9.9870e-001	 1.3047e-003	 9.7197e-001	 2.8025e-002	 1.0000e-010	 1.0000e-010	 1.9524e-004	 2.5507e-007	
- 3.1000e-004	-8.3241e+000	 9.9865e-001	 1.3501e-003	 9.7105e-001	 2.8949e-002	 1.0000e-010	 1.0000e-010	 2.0171e-004	 2.7269e-007	
- 3.2000e-004	-8.3237e+000	 9.9860e-001	 1.3955e-003	 9.7013e-001	 2.9872e-002	 1.0000e-010	 1.0000e-010	 2.0819e-004	 2.9093e-007	
- 3.3000e-004	-8.3233e+000	 9.9856e-001	 1.4410e-003	 9.6921e-001	 3.0795e-002	 1.0000e-010	 1.0000e-010	 2.1466e-004	 3.0977e-007	
- 3.4000e-004	-8.3229e+000	 9.9851e-001	 1.4867e-003	 9.6828e-001	 3.1717e-002	 1.0000e-010	 1.0000e-010	 2.2112e-004	 3.2924e-007	
- 3.5000e-004	-8.3225e+000	 9.9847e-001	 1.5325e-003	 9.6736e-001	 3.2638e-002	 1.0000e-010	 1.0000e-010	 2.2759e-004	 3.4932e-007	
- 3.6000e-004	-8.3221e+000	 9.9842e-001	 1.5785e-003	 9.6644e-001	 3.3558e-002	 1.0000e-010	 1.0000e-010	 2.3406e-004	 3.7003e-007	
- 3.7000e-004	-8.3218e+000	 9.9838e-001	 1.6245e-003	 9.6552e-001	 3.4478e-002	 1.0000e-010	 1.0000e-010	 2.4052e-004	 3.9136e-007	
- 3.8000e-004	-8.3214e+000	 9.9833e-001	 1.6707e-003	 9.6460e-001	 3.5397e-002	 1.0000e-010	 1.0000e-010	 2.4698e-004	 4.1331e-007	
- 3.9000e-004	-8.3210e+000	 9.9828e-001	 1.7170e-003	 9.6368e-001	 3.6316e-002	 1.0000e-010	 1.0000e-010	 2.5344e-004	 4.3590e-007	
- 4.0000e-004	-8.3206e+000	 9.9824e-001	 1.7634e-003	 9.6277e-001	 3.7234e-002	 1.0000e-010	 1.0000e-010	 2.5989e-004	 4.5911e-007	
- 4.1000e-004	-8.3202e+000	 9.9819e-001	 1.8100e-003	 9.6185e-001	 3.8151e-002	 1.0000e-010	 1.0000e-010	 2.6634e-004	 4.8296e-007	
- 4.2000e-004	-8.3198e+000	 9.9814e-001	 1.8567e-003	 9.6093e-001	 3.9067e-002	 1.0000e-010	 1.0000e-010	 2.7280e-004	 5.0744e-007	
- 4.3000e-004	-8.3194e+000	 9.9810e-001	 1.9035e-003	 9.6002e-001	 3.9983e-002	 1.0000e-010	 1.0000e-010	 2.7924e-004	 5.3256e-007	
- 4.4000e-004	-8.3191e+000	 9.9805e-001	 1.9505e-003	 9.5910e-001	 4.0898e-002	 1.0000e-010	 1.0000e-010	 2.8569e-004	 5.5832e-007	
- 4.5000e-004	-8.3187e+000	 9.9800e-001	 1.9975e-003	 9.5819e-001	 4.1813e-002	 1.0000e-010	 1.0000e-010	 2.9214e-004	 5.8473e-007	
- 4.6000e-004	-8.3183e+000	 9.9796e-001	 2.0448e-003	 9.5727e-001	 4.2727e-002	 1.0000e-010	 1.0000e-010	 2.9858e-004	 6.1177e-007	
- 4.7000e-004	-8.3179e+000	 9.9791e-001	 2.0921e-003	 9.5636e-001	 4.3640e-002	 1.0000e-010	 1.0000e-010	 3.0502e-004	 6.3947e-007	
- 4.8000e-004	-8.3175e+000	 9.9786e-001	 2.1396e-003	 9.5545e-001	 4.4552e-002	 1.0000e-010	 1.0000e-010	 3.1146e-004	 6.6782e-007	
- 4.9000e-004	-8.3171e+000	 9.9781e-001	 2.1872e-003	 9.5454e-001	 4.5464e-002	 1.0000e-010	 1.0000e-010	 3.1790e-004	 6.9682e-007	
- 5.0000e-004	-8.3167e+000	 9.9777e-001	 2.2349e-003	 9.5362e-001	 4.6375e-002	 1.0000e-010	 1.0000e-010	 3.2433e-004	 7.2648e-007	
- 5.1000e-004	-8.3164e+000	 9.9772e-001	 2.2828e-003	 9.5271e-001	 4.7286e-002	 1.0000e-010	 1.0000e-010	 3.3076e-004	 7.5679e-007	
- 5.2000e-004	-8.3160e+000	 9.9767e-001	 2.3308e-003	 9.5180e-001	 4.8196e-002	 1.0000e-010	 1.0000e-010	 3.3719e-004	 7.8776e-007	
- 5.3000e-004	-8.3156e+000	 9.9762e-001	 2.3790e-003	 9.5090e-001	 4.9105e-002	 1.0000e-010	 1.0000e-010	 3.4362e-004	 8.1940e-007	
- 5.4000e-004	-8.3152e+000	 9.9757e-001	 2.4272e-003	 9.4999e-001	 5.0013e-002	 1.0000e-010	 1.0000e-010	 3.5004e-004	 8.5171e-007	
- 5.5000e-004	-8.3148e+000	 9.9752e-001	 2.4756e-003	 9.4908e-001	 5.0921e-002	 1.0000e-010	 1.0000e-010	 3.5647e-004	 8.8468e-007	
- 5.6000e-004	-8.3144e+000	 9.9748e-001	 2.5242e-003	 9.4817e-001	 5.1828e-002	 1.0000e-010	 1.0000e-010	 3.6289e-004	 9.1832e-007	
- 5.7000e-004	-8.3140e+000	 9.9743e-001	 2.5729e-003	 9.4727e-001	 5.2735e-002	 1.0000e-010	 1.0000e-010	 3.6931e-004	 9.5264e-007	
- 5.8000e-004	-8.3136e+000	 9.9738e-001	 2.6217e-003	 9.4636e-001	 5.3641e-002	 1.0000e-010	 1.0000e-010	 3.7572e-004	 9.8763e-007	
- 5.9000e-004	-8.3133e+000	 9.9733e-001	 2.6707e-003	 9.4545e-001	 5.4546e-002	 1.0000e-010	 1.0000e-010	 3.8214e-004	 1.0233e-006	
- 6.0000e-004	-8.3129e+000	 9.9728e-001	 2.7198e-003	 9.4455e-001	 5.5450e-002	 1.0000e-010	 1.0000e-010	 3.8855e-004	 1.0597e-006	
- 6.1000e-004	-8.3125e+000	 9.9723e-001	 2.7690e-003	 9.4365e-001	 5.6354e-002	 1.0000e-010	 1.0000e-010	 3.9496e-004	 1.0967e-006	
- 6.2000e-004	-8.3121e+000	 9.9718e-001	 2.8184e-003	 9.4274e-001	 5.7257e-002	 1.0000e-010	 1.0000e-010	 4.0137e-004	 1.1344e-006	
- 6.3000e-004	-8.3117e+000	 9.9713e-001	 2.8680e-003	 9.4184e-001	 5.8160e-002	 1.0000e-010	 1.0000e-010	 4.0778e-004	 1.1728e-006	
- 6.4000e-004	-8.3113e+000	 9.9708e-001	 2.9176e-003	 9.4094e-001	 5.9062e-002	 1.0000e-010	 1.0000e-010	 4.1418e-004	 1.2120e-006	
- 6.5000e-004	-8.3109e+000	 9.9703e-001	 2.9674e-003	 9.4004e-001	 5.9963e-002	 1.0000e-010	 1.0000e-010	 4.2058e-004	 1.2518e-006	
- 6.6000e-004	-8.3105e+000	 9.9698e-001	 3.0174e-003	 9.3914e-001	 6.0863e-002	 1.0000e-010	 1.0000e-010	 4.2698e-004	 1.2923e-006	
- 6.7000e-004	-8.3102e+000	 9.9693e-001	 3.0675e-003	 9.3824e-001	 6.1763e-002	 1.0000e-010	 1.0000e-010	 4.3338e-004	 1.3335e-006	
- 6.8000e-004	-8.3098e+000	 9.9688e-001	 3.1178e-003	 9.3734e-001	 6.2662e-002	 1.0000e-010	 1.0000e-010	 4.3977e-004	 1.3754e-006	
- 6.9000e-004	-8.3094e+000	 9.9683e-001	 3.1681e-003	 9.3644e-001	 6.3561e-002	 1.0000e-010	 1.0000e-010	 4.4617e-004	 1.4180e-006	
- 7.0000e-004	-8.3090e+000	 9.9678e-001	 3.2187e-003	 9.3554e-001	 6.4459e-002	 1.0000e-010	 1.0000e-010	 4.5256e-004	 1.4613e-006	
- 7.1000e-004	-8.3086e+000	 9.9673e-001	 3.2694e-003	 9.3464e-001	 6.5356e-002	 1.0000e-010	 1.0000e-010	 4.5895e-004	 1.5054e-006	
- 7.2000e-004	-8.3082e+000	 9.9668e-001	 3.3202e-003	 9.3375e-001	 6.6253e-002	 1.0000e-010	 1.0000e-010	 4.6533e-004	 1.5501e-006	
- 7.3000e-004	-8.3078e+000	 9.9663e-001	 3.3712e-003	 9.3285e-001	 6.7148e-002	 1.0000e-010	 1.0000e-010	 4.7172e-004	 1.5956e-006	
- 7.4000e-004	-8.3074e+000	 9.9658e-001	 3.4223e-003	 9.3196e-001	 6.8044e-002	 1.0000e-010	 1.0000e-010	 4.7810e-004	 1.6418e-006	
- 7.5000e-004	-8.3071e+000	 9.9653e-001	 3.4736e-003	 9.3106e-001	 6.8938e-002	 1.0000e-010	 1.0000e-010	 4.8448e-004	 1.6887e-006	
- 7.6000e-004	-8.3067e+000	 9.9647e-001	 3.5250e-003	 9.3017e-001	 6.9832e-002	 1.0000e-010	 1.0000e-010	 4.9086e-004	 1.7364e-006	
- 7.7000e-004	-8.3063e+000	 9.9642e-001	 3.5766e-003	 9.2927e-001	 7.0725e-002	 1.0000e-010	 1.0000e-010	 4.9723e-004	 1.7848e-006	
- 7.8000e-004	-8.3059e+000	 9.9637e-001	 3.6283e-003	 9.2838e-001	 7.1618e-002	 1.0000e-010	 1.0000e-010	 5.0360e-004	 1.8339e-006	
- 7.9000e-004	-8.3055e+000	 9.9632e-001	 3.6802e-003	 9.2749e-001	 7.2510e-002	 1.0000e-010	 1.0000e-010	 5.0997e-004	 1.8838e-006	
- 8.0000e-004	-8.3051e+000	 9.9627e-001	 3.7323e-003	 9.2660e-001	 7.3401e-002	 1.0000e-010	 1.0000e-010	 5.1634e-004	 1.9344e-006	
- 8.1000e-004	-8.3047e+000	 9.9622e-001	 3.7845e-003	 9.2571e-001	 7.4291e-002	 1.0000e-010	 1.0000e-010	 5.2271e-004	 1.9857e-006	
- 8.2000e-004	-8.3043e+000	 9.9616e-001	 3.8368e-003	 9.2482e-001	 7.5181e-002	 1.0000e-010	 1.0000e-010	 5.2907e-004	 2.0378e-006	
- 8.3000e-004	-8.3039e+000	 9.9611e-001	 3.8893e-003	 9.2393e-001	 7.6070e-002	 1.0000e-010	 1.0000e-010	 5.3544e-004	 2.0906e-006	
- 8.4000e-004	-8.3036e+000	 9.9606e-001	 3.9420e-003	 9.2304e-001	 7.6959e-002	 1.0000e-010	 1.0000e-010	 5.4180e-004	 2.1442e-006	
- 8.5000e-004	-8.3032e+000	 9.9601e-001	 3.9948e-003	 9.2215e-001	 7.7847e-002	 1.0000e-010	 1.0000e-010	 5.4815e-004	 2.1986e-006	
- 8.6000e-004	-8.3028e+000	 9.9595e-001	 4.0478e-003	 9.2127e-001	 7.8734e-002	 1.0000e-010	 1.0000e-010	 5.5451e-004	 2.2537e-006	
- 8.7000e-004	-8.3024e+000	 9.9590e-001	 4.1009e-003	 9.2038e-001	 7.9621e-002	 1.0000e-010	 1.0000e-010	 5.6086e-004	 2.3095e-006	
- 8.8000e-004	-8.3020e+000	 9.9585e-001	 4.1542e-003	 9.1949e-001	 8.0506e-002	 1.0000e-010	 1.0000e-010	 5.6721e-004	 2.3662e-006	
- 8.9000e-004	-8.3016e+000	 9.9579e-001	 4.2077e-003	 9.1861e-001	 8.1392e-002	 1.0000e-010	 1.0000e-010	 5.7356e-004	 2.4236e-006	
- 9.0000e-004	-8.3012e+000	 9.9574e-001	 4.2613e-003	 9.1772e-001	 8.2276e-002	 1.0000e-010	 1.0000e-010	 5.7991e-004	 2.4818e-006	
- 9.1000e-004	-8.3008e+000	 9.9568e-001	 4.3151e-003	 9.1684e-001	 8.3160e-002	 1.0000e-010	 1.0000e-010	 5.8625e-004	 2.5407e-006	
- 9.2000e-004	-8.3004e+000	 9.9563e-001	 4.3690e-003	 9.1596e-001	 8.4043e-002	 1.0000e-010	 1.0000e-010	 5.9260e-004	 2.6004e-006	
- 9.3000e-004	-8.3001e+000	 9.9558e-001	 4.4231e-003	 9.1507e-001	 8.4926e-002	 1.0000e-010	 1.0000e-010	 5.9894e-004	 2.6610e-006	
- 9.4000e-004	-8.2997e+000	 9.9552e-001	 4.4774e-003	 9.1419e-001	 8.5808e-002	 1.0000e-010	 1.0000e-010	 6.0527e-004	 2.7223e-006	
- 9.5000e-004	-8.2993e+000	 9.9547e-001	 4.5319e-003	 9.1331e-001	 8.6689e-002	 1.0000e-010	 1.0000e-010	 6.1161e-004	 2.7843e-006	
- 9.6000e-004	-8.2989e+000	 9.9541e-001	 4.5865e-003	 9.1243e-001	 8.7570e-002	 1.0000e-010	 1.0000e-010	 6.1794e-004	 2.8472e-006	
- 9.7000e-004	-8.2985e+000	 9.9536e-001	 4.6412e-003	 9.1155e-001	 8.8449e-002	 1.0000e-010	 1.0000e-010	 6.2427e-004	 2.9109e-006	
- 9.8000e-004	-8.2981e+000	 9.9530e-001	 4.6962e-003	 9.1067e-001	 8.9329e-002	 1.0000e-010	 1.0000e-010	 6.3060e-004	 2.9754e-006	
- 9.9000e-004	-8.2977e+000	 9.9525e-001	 4.7513e-003	 9.0979e-001	 9.0207e-002	 1.0000e-010	 1.0000e-010	 6.3693e-004	 3.0407e-006	
- 1.0000e-003	-8.2974e+000	 9.9426e-001	 5.7398e-003	 9.0897e-001	 9.1032e-002	 6.4587e-004	 7.0992e-007	 6.4287e-004	 3.7113e-006	
- 1.0100e-003	-8.2974e+000	 9.7912e-001	 2.0883e-002	 9.0897e-001	 9.1032e-002	 6.4421e-004	 1.2376e-005	 6.4287e-004	 1.3711e-005	
- 1.0200e-003	-8.2974e+000	 9.6443e-001	 3.5571e-002	 9.0897e-001	 9.1032e-002	 6.4254e-004	 2.4042e-005	 6.4287e-004	 2.3711e-005	
- 1.0300e-003	-8.2974e+000	 9.5017e-001	 4.9826e-002	 9.0897e-001	 9.1032e-002	 6.4087e-004	 3.5709e-005	 6.4287e-004	 3.3711e-005	
- 1.0400e-003	-8.2974e+000	 9.3633e-001	 6.3665e-002	 9.0897e-001	 9.1032e-002	 6.3921e-004	 4.7375e-005	 6.4287e-004	 4.3711e-005	
- 1.0500e-003	-8.2974e+000	 9.2289e-001	 7.7107e-002	 9.0897e-001	 9.1032e-002	 6.3754e-004	 5.9041e-005	 6.4287e-004	 5.3711e-005	
- 1.0600e-003	-8.2974e+000	 9.0983e-001	 9.0168e-002	 9.0897e-001	 9.1032e-002	 6.3587e-004	 7.0707e-005	 6.4287e-004	 6.3711e-005	
- 1.0700e-003	-8.2974e+000	 8.9713e-001	 1.0287e-001	 9.0897e-001	 9.1032e-002	 6.3421e-004	 8.2373e-005	 6.4287e-004	 7.3711e-005	
- 1.0800e-003	-8.2974e+000	 8.8479e-001	 1.1521e-001	 9.0897e-001	 9.1032e-002	 6.3254e-004	 9.4040e-005	 6.4287e-004	 8.3711e-005	
- 1.0900e-003	-8.2974e+000	 8.7278e-001	 1.2722e-001	 9.0897e-001	 9.1032e-002	 6.3088e-004	 1.0571e-004	 6.4287e-004	 9.3711e-005	
- 1.1000e-003	-8.2974e+000	 8.6109e-001	 1.3891e-001	 9.0897e-001	 9.1032e-002	 6.2921e-004	 1.1737e-004	 6.4287e-004	 1.0371e-004	
- 1.1100e-003	-8.2974e+000	 8.4970e-001	 1.5030e-001	 9.0897e-001	 9.1032e-002	 6.2754e-004	 1.2904e-004	 6.4287e-004	 1.1371e-004	
- 1.1200e-003	-8.2974e+000	 8.3862e-001	 1.6138e-001	 9.0897e-001	 9.1032e-002	 6.2588e-004	 1.4070e-004	 6.4287e-004	 1.2371e-004	
- 1.1300e-003	-8.2974e+000	 8.2782e-001	 1.7218e-001	 9.0897e-001	 9.1032e-002	 6.2421e-004	 1.5237e-004	 6.4287e-004	 1.3371e-004	
- 1.1400e-003	-8.2974e+000	 8.1730e-001	 1.8270e-001	 9.0897e-001	 9.1032e-002	 6.2254e-004	 1.6404e-004	 6.4287e-004	 1.4371e-004	
- 1.1500e-003	-8.2974e+000	 8.0704e-001	 1.9296e-001	 9.0897e-001	 9.1032e-002	 6.2088e-004	 1.7570e-004	 6.4287e-004	 1.5371e-004	
- 1.1600e-003	-8.2974e+000	 7.9703e-001	 2.0297e-001	 9.0897e-001	 9.1032e-002	 6.1921e-004	 1.8737e-004	 6.4287e-004	 1.6371e-004	
- 1.1700e-003	-8.2974e+000	 7.8727e-001	 2.1273e-001	 9.0897e-001	 9.1032e-002	 6.1755e-004	 1.9904e-004	 6.4287e-004	 1.7371e-004	
- 1.1800e-003	-8.2974e+000	 7.7775e-001	 2.2225e-001	 9.0897e-001	 9.1032e-002	 6.1588e-004	 2.1070e-004	 6.4287e-004	 1.8371e-004	
- 1.1900e-003	-8.2974e+000	 7.6845e-001	 2.3155e-001	 9.0897e-001	 9.1032e-002	 6.1421e-004	 2.2237e-004	 6.4287e-004	 1.9371e-004	
- 1.2000e-003	-8.2974e+000	 7.5937e-001	 2.4063e-001	 9.0897e-001	 9.1032e-002	 6.1255e-004	 2.3403e-004	 6.4287e-004	 2.0371e-004	
- 1.2100e-003	-8.2974e+000	 7.5051e-001	 2.4949e-001	 9.0897e-001	 9.1032e-002	 6.1088e-004	 2.4570e-004	 6.4287e-004	 2.1371e-004	
- 1.2200e-003	-8.2974e+000	 7.4185e-001	 2.5815e-001	 9.0897e-001	 9.1032e-002	 6.0922e-004	 2.5737e-004	 6.4287e-004	 2.2371e-004	
- 1.2300e-003	-8.2974e+000	 7.3338e-001	 2.6662e-001	 9.0897e-001	 9.1032e-002	 6.0755e-004	 2.6903e-004	 6.4287e-004	 2.3371e-004	
- 1.2400e-003	-8.2974e+000	 7.2511e-001	 2.7489e-001	 9.0897e-001	 9.1032e-002	 6.0588e-004	 2.8070e-004	 6.4287e-004	 2.4371e-004	
- 1.2500e-003	-8.2974e+000	 7.1702e-001	 2.8298e-001	 9.0897e-001	 9.1032e-002	 6.0422e-004	 2.9236e-004	 6.4287e-004	 2.5371e-004	
- 1.2600e-003	-8.2974e+000	 7.0911e-001	 2.9089e-001	 9.0897e-001	 9.1032e-002	 6.0255e-004	 3.0403e-004	 6.4287e-004	 2.6371e-004	
- 1.2700e-003	-8.2974e+000	 7.0138e-001	 2.9862e-001	 9.0897e-001	 9.1032e-002	 6.0088e-004	 3.1570e-004	 6.4287e-004	 2.7371e-004	
- 1.2800e-003	-8.2974e+000	 6.9381e-001	 3.0619e-001	 9.0897e-001	 9.1032e-002	 5.9922e-004	 3.2736e-004	 6.4287e-004	 2.8371e-004	
- 1.2900e-003	-8.2974e+000	 6.8640e-001	 3.1360e-001	 9.0897e-001	 9.1032e-002	 5.9755e-004	 3.3903e-004	 6.4287e-004	 2.9371e-004	
- 1.3000e-003	-8.2974e+000	 6.7915e-001	 3.2085e-001	 9.0897e-001	 9.1032e-002	 5.9589e-004	 3.5070e-004	 6.4287e-004	 3.0371e-004	
- 1.3100e-003	-8.2974e+000	 6.7205e-001	 3.2795e-001	 9.0897e-001	 9.1032e-002	 5.9422e-004	 3.6236e-004	 6.4287e-004	 3.1371e-004	
- 1.3200e-003	-8.2974e+000	 6.6510e-001	 3.3490e-001	 9.0897e-001	 9.1032e-002	 5.9255e-004	 3.7403e-004	 6.4287e-004	 3.2371e-004	
- 1.3300e-003	-8.2974e+000	 6.5829e-001	 3.4171e-001	 9.0897e-001	 9.1032e-002	 5.9089e-004	 3.8569e-004	 6.4287e-004	 3.3371e-004	
- 1.3400e-003	-8.2974e+000	 6.5161e-001	 3.4839e-001	 9.0897e-001	 9.1032e-002	 5.8922e-004	 3.9736e-004	 6.4287e-004	 3.4371e-004	
- 1.3500e-003	-8.2974e+000	 6.4508e-001	 3.5492e-001	 9.0897e-001	 9.1032e-002	 5.8755e-004	 4.0903e-004	 6.4287e-004	 3.5371e-004	
- 1.3600e-003	-8.2974e+000	 6.3867e-001	 3.6133e-001	 9.0897e-001	 9.1032e-002	 5.8589e-004	 4.2069e-004	 6.4287e-004	 3.6371e-004	
- 1.3700e-003	-8.2974e+000	 6.3238e-001	 3.6762e-001	 9.0897e-001	 9.1032e-002	 5.8422e-004	 4.3236e-004	 6.4287e-004	 3.7371e-004	
- 1.3800e-003	-8.2974e+000	 6.2622e-001	 3.7378e-001	 9.0897e-001	 9.1032e-002	 5.8256e-004	 4.4403e-004	 6.4287e-004	 3.8371e-004	
- 1.3900e-003	-8.2974e+000	 6.2018e-001	 3.7982e-001	 9.0897e-001	 9.1032e-002	 5.8089e-004	 4.5569e-004	 6.4287e-004	 3.9371e-004	
- 1.4000e-003	-8.2974e+000	 6.1426e-001	 3.8574e-001	 9.0897e-001	 9.1032e-002	 5.7922e-004	 4.6736e-004	 6.4287e-004	 4.0371e-004	
- 1.4100e-003	-8.2974e+000	 6.0844e-001	 3.9156e-001	 9.0897e-001	 9.1032e-002	 5.7756e-004	 4.7902e-004	 6.4287e-004	 4.1371e-004	
- 1.4200e-003	-8.2974e+000	 6.0274e-001	 3.9726e-001	 9.0897e-001	 9.1032e-002	 5.7589e-004	 4.9069e-004	 6.4287e-004	 4.2371e-004	
- 1.4300e-003	-8.2974e+000	 5.9714e-001	 4.0286e-001	 9.0897e-001	 9.1032e-002	 5.7422e-004	 5.0236e-004	 6.4287e-004	 4.3371e-004	
- 1.4400e-003	-8.2974e+000	 5.9164e-001	 4.0836e-001	 9.0897e-001	 9.1032e-002	 5.7256e-004	 5.1402e-004	 6.4287e-004	 4.4371e-004	
- 1.4500e-003	-8.2974e+000	 5.8625e-001	 4.1375e-001	 9.0897e-001	 9.1032e-002	 5.7089e-004	 5.2569e-004	 6.4287e-004	 4.5371e-004	
- 1.4600e-003	-8.2974e+000	 5.8095e-001	 4.1905e-001	 9.0897e-001	 9.1032e-002	 5.6923e-004	 5.3736e-004	 6.4287e-004	 4.6371e-004	
- 1.4700e-003	-8.2974e+000	 5.7575e-001	 4.2425e-001	 9.0897e-001	 9.1032e-002	 5.6756e-004	 5.4902e-004	 6.4287e-004	 4.7371e-004	
- 1.4800e-003	-8.2974e+000	 5.7064e-001	 4.2936e-001	 9.0897e-001	 9.1032e-002	 5.6589e-004	 5.6069e-004	 6.4287e-004	 4.8371e-004	
- 1.4900e-003	-8.2974e+000	 5.6562e-001	 4.3438e-001	 9.0897e-001	 9.1032e-002	 5.6423e-004	 5.7235e-004	 6.4287e-004	 4.9371e-004	
- 1.5000e-003	-8.2974e+000	 5.6068e-001	 4.3932e-001	 9.0897e-001	 9.1032e-002	 5.6256e-004	 5.8402e-004	 6.4287e-004	 5.0371e-004	
- 1.5100e-003	-8.2974e+000	 5.5584e-001	 4.4416e-001	 9.0897e-001	 9.1032e-002	 5.6090e-004	 5.9569e-004	 6.4287e-004	 5.1371e-004	
- 1.5200e-003	-8.2974e+000	 5.5107e-001	 4.4893e-001	 9.0897e-001	 9.1032e-002	 5.5923e-004	 6.0735e-004	 6.4287e-004	 5.2371e-004	
- 1.5300e-003	-8.2974e+000	 5.4639e-001	 4.5361e-001	 9.0897e-001	 9.1032e-002	 5.5756e-004	 6.1902e-004	 6.4287e-004	 5.3371e-004	
- 1.5400e-003	-8.2974e+000	 5.4178e-001	 4.5822e-001	 9.0897e-001	 9.1032e-002	 5.5590e-004	 6.3068e-004	 6.4287e-004	 5.4371e-004	
- 1.5500e-003	-8.2974e+000	 5.3726e-001	 4.6274e-001	 9.0897e-001	 9.1032e-002	 5.5423e-004	 6.4235e-004	 6.4287e-004	 5.5371e-004	
- 1.5600e-003	-8.2974e+000	 5.3280e-001	 4.6720e-001	 9.0897e-001	 9.1032e-002	 5.5256e-004	 6.5402e-004	 6.4287e-004	 5.6371e-004	
- 1.5700e-003	-8.2974e+000	 5.2842e-001	 4.7158e-001	 9.0897e-001	 9.1032e-002	 5.5090e-004	 6.6568e-004	 6.4287e-004	 5.7371e-004	
- 1.5800e-003	-8.2974e+000	 5.2412e-001	 4.7588e-001	 9.0897e-001	 9.1032e-002	 5.4923e-004	 6.7735e-004	 6.4287e-004	 5.8371e-004	
- 1.5900e-003	-8.2974e+000	 5.1988e-001	 4.8012e-001	 9.0897e-001	 9.1032e-002	 5.4757e-004	 6.8902e-004	 6.4287e-004	 5.9371e-004	
- 1.6000e-003	-8.2974e+000	 5.1571e-001	 4.8429e-001	 9.0897e-001	 9.1032e-002	 5.4590e-004	 7.0068e-004	 6.4287e-004	 6.0371e-004	
- 1.6100e-003	-8.2974e+000	 5.1160e-001	 4.8840e-001	 9.0897e-001	 9.1032e-002	 5.4423e-004	 7.1235e-004	 6.4287e-004	 6.1371e-004	
- 1.6200e-003	-8.2974e+000	 5.0756e-001	 4.9244e-001	 9.0897e-001	 9.1032e-002	 5.4257e-004	 7.2401e-004	 6.4287e-004	 6.2371e-004	
- 1.6300e-003	-8.2974e+000	 5.0359e-001	 4.9641e-001	 9.0897e-001	 9.1032e-002	 5.4090e-004	 7.3568e-004	 6.4287e-004	 6.3371e-004	
- 1.6400e-003	-8.2974e+000	 4.9967e-001	 5.0033e-001	 9.0897e-001	 9.1032e-002	 5.3923e-004	 7.4735e-004	 6.4287e-004	 6.4371e-004	
- 1.6500e-003	-8.2974e+000	 4.9582e-001	 5.0418e-001	 9.0897e-001	 9.1032e-002	 5.3757e-004	 7.5901e-004	 6.4287e-004	 6.5371e-004	
- 1.6600e-003	-8.2974e+000	 4.9202e-001	 5.0798e-001	 9.0897e-001	 9.1032e-002	 5.3590e-004	 7.7068e-004	 6.4287e-004	 6.6371e-004	
- 1.6700e-003	-8.2974e+000	 4.8829e-001	 5.1171e-001	 9.0897e-001	 9.1032e-002	 5.3424e-004	 7.8235e-004	 6.4287e-004	 6.7371e-004	
- 1.6800e-003	-8.2974e+000	 4.8461e-001	 5.1539e-001	 9.0897e-001	 9.1032e-002	 5.3257e-004	 7.9401e-004	 6.4287e-004	 6.8371e-004	
- 1.6900e-003	-8.2974e+000	 4.8098e-001	 5.1902e-001	 9.0897e-001	 9.1032e-002	 5.3090e-004	 8.0568e-004	 6.4287e-004	 6.9371e-004	
- 1.7000e-003	-8.2974e+000	 4.7741e-001	 5.2259e-001	 9.0897e-001	 9.1032e-002	 5.2924e-004	 8.1734e-004	 6.4287e-004	 7.0371e-004	
- 1.7100e-003	-8.2974e+000	 4.7389e-001	 5.2611e-001	 9.0897e-001	 9.1032e-002	 5.2757e-004	 8.2901e-004	 6.4287e-004	 7.1371e-004	
- 1.7200e-003	-8.2974e+000	 4.7042e-001	 5.2958e-001	 9.0897e-001	 9.1032e-002	 5.2591e-004	 8.4068e-004	 6.4287e-004	 7.2371e-004	
- 1.7300e-003	-8.2974e+000	 4.6700e-001	 5.3300e-001	 9.0897e-001	 9.1032e-002	 5.2424e-004	 8.5234e-004	 6.4287e-004	 7.3371e-004	
- 1.7400e-003	-8.2974e+000	 4.6364e-001	 5.3636e-001	 9.0897e-001	 9.1032e-002	 5.2257e-004	 8.6401e-004	 6.4287e-004	 7.4371e-004	
- 1.7500e-003	-8.2974e+000	 4.6032e-001	 5.3968e-001	 9.0897e-001	 9.1032e-002	 5.2091e-004	 8.7568e-004	 6.4287e-004	 7.5371e-004	
- 1.7600e-003	-8.2974e+000	 4.5704e-001	 5.4296e-001	 9.0897e-001	 9.1032e-002	 5.1924e-004	 8.8734e-004	 6.4287e-004	 7.6371e-004	
- 1.7700e-003	-8.2974e+000	 4.5382e-001	 5.4618e-001	 9.0897e-001	 9.1032e-002	 5.1757e-004	 8.9901e-004	 6.4287e-004	 7.7371e-004	
- 1.7800e-003	-8.2974e+000	 4.5064e-001	 5.4936e-001	 9.0897e-001	 9.1032e-002	 5.1591e-004	 9.1067e-004	 6.4287e-004	 7.8371e-004	
- 1.7900e-003	-8.2974e+000	 4.4750e-001	 5.5250e-001	 9.0897e-001	 9.1032e-002	 5.1424e-004	 9.2234e-004	 6.4287e-004	 7.9371e-004	
- 1.8000e-003	-8.2974e+000	 4.4441e-001	 5.5559e-001	 9.0897e-001	 9.1032e-002	 5.1258e-004	 9.3401e-004	 6.4287e-004	 8.0371e-004	
- 1.8100e-003	-8.2974e+000	 4.4136e-001	 5.5864e-001	 9.0897e-001	 9.1032e-002	 5.1091e-004	 9.4567e-004	 6.4287e-004	 8.1371e-004	
- 1.8200e-003	-8.2974e+000	 4.3835e-001	 5.6165e-001	 9.0897e-001	 9.1032e-002	 5.0924e-004	 9.5734e-004	 6.4287e-004	 8.2371e-004	
- 1.8300e-003	-8.2974e+000	 4.3538e-001	 5.6462e-001	 9.0897e-001	 9.1032e-002	 5.0758e-004	 9.6900e-004	 6.4287e-004	 8.3371e-004	
- 1.8400e-003	-8.2974e+000	 4.3245e-001	 5.6755e-001	 9.0897e-001	 9.1032e-002	 5.0591e-004	 9.8067e-004	 6.4287e-004	 8.4371e-004	
- 1.8500e-003	-8.2974e+000	 4.2956e-001	 5.7044e-001	 9.0897e-001	 9.1032e-002	 5.0424e-004	 9.9234e-004	 6.4287e-004	 8.5371e-004	
- 1.8600e-003	-8.2974e+000	 4.2671e-001	 5.7329e-001	 9.0897e-001	 9.1032e-002	 5.0258e-004	 1.0040e-003	 6.4287e-004	 8.6371e-004	
- 1.8700e-003	-8.2974e+000	 4.2389e-001	 5.7611e-001	 9.0897e-001	 9.1032e-002	 5.0091e-004	 1.0157e-003	 6.4287e-004	 8.7371e-004	
- 1.8800e-003	-8.2974e+000	 4.2112e-001	 5.7888e-001	 9.0897e-001	 9.1032e-002	 4.9925e-004	 1.0273e-003	 6.4287e-004	 8.8371e-004	
- 1.8900e-003	-8.2974e+000	 4.1838e-001	 5.8162e-001	 9.0897e-001	 9.1032e-002	 4.9758e-004	 1.0390e-003	 6.4287e-004	 8.9371e-004	
- 1.9000e-003	-8.2974e+000	 4.1567e-001	 5.8433e-001	 9.0897e-001	 9.1032e-002	 4.9591e-004	 1.0507e-003	 6.4287e-004	 9.0371e-004	
- 1.9100e-003	-8.2974e+000	 4.1300e-001	 5.8700e-001	 9.0897e-001	 9.1032e-002	 4.9425e-004	 1.0623e-003	 6.4287e-004	 9.1371e-004	
- 1.9200e-003	-8.2974e+000	 4.1037e-001	 5.8963e-001	 9.0897e-001	 9.1032e-002	 4.9258e-004	 1.0740e-003	 6.4287e-004	 9.2371e-004	
- 1.9300e-003	-8.2974e+000	 4.0776e-001	 5.9224e-001	 9.0897e-001	 9.1032e-002	 4.9091e-004	 1.0857e-003	 6.4287e-004	 9.3371e-004	
- 1.9400e-003	-8.2974e+000	 4.0519e-001	 5.9481e-001	 9.0897e-001	 9.1032e-002	 4.8925e-004	 1.0973e-003	 6.4287e-004	 9.4371e-004	
- 1.9500e-003	-8.2974e+000	 4.0265e-001	 5.9735e-001	 9.0897e-001	 9.1032e-002	 4.8758e-004	 1.1090e-003	 6.4287e-004	 9.5371e-004	
- 1.9600e-003	-8.2974e+000	 4.0015e-001	 5.9985e-001	 9.0897e-001	 9.1032e-002	 4.8592e-004	 1.1207e-003	 6.4287e-004	 9.6371e-004	
- 1.9700e-003	-8.2974e+000	 3.9767e-001	 6.0233e-001	 9.0897e-001	 9.1032e-002	 4.8425e-004	 1.1323e-003	 6.4287e-004	 9.7371e-004	
- 1.9800e-003	-8.2974e+000	 3.9523e-001	 6.0477e-001	 9.0897e-001	 9.1032e-002	 4.8258e-004	 1.1440e-003	 6.4287e-004	 9.8371e-004	
- 1.9900e-003	-8.2974e+000	 3.9281e-001	 6.0719e-001	 9.0897e-001	 9.1032e-002	 4.8092e-004	 1.1557e-003	 6.4287e-004	 9.9371e-004	
- 2.0000e-003	-8.2974e+000	 3.9043e-001	 6.0957e-001	 9.0897e-001	 9.1032e-002	 4.7925e-004	 1.1673e-003	 6.4287e-004	 1.0037e-003	
- 2.0100e-003	-8.2974e+000	 3.8807e-001	 6.1193e-001	 9.0897e-001	 9.1032e-002	 4.7759e-004	 1.1790e-003	 6.4287e-004	 1.0137e-003	
- 2.0200e-003	-8.2974e+000	 3.8574e-001	 6.1426e-001	 9.0897e-001	 9.1032e-002	 4.7592e-004	 1.1907e-003	 6.4287e-004	 1.0237e-003	
- 2.0300e-003	-8.2974e+000	 3.8344e-001	 6.1656e-001	 9.0897e-001	 9.1032e-002	 4.7425e-004	 1.2023e-003	 6.4287e-004	 1.0337e-003	
- 2.0400e-003	-8.2974e+000	 3.8117e-001	 6.1883e-001	 9.0897e-001	 9.1032e-002	 4.7259e-004	 1.2140e-003	 6.4287e-004	 1.0437e-003	
- 2.0500e-003	-8.2974e+000	 3.7892e-001	 6.2108e-001	 9.0897e-001	 9.1032e-002	 4.7092e-004	 1.2257e-003	 6.4287e-004	 1.0537e-003	
- 2.0600e-003	-8.2974e+000	 3.7670e-001	 6.2330e-001	 9.0897e-001	 9.1032e-002	 4.6925e-004	 1.2373e-003	 6.4287e-004	 1.0637e-003	
- 2.0700e-003	-8.2974e+000	 3.7451e-001	 6.2549e-001	 9.0897e-001	 9.1032e-002	 4.6759e-004	 1.2490e-003	 6.4287e-004	 1.0737e-003	
- 2.0800e-003	-8.2974e+000	 3.7234e-001	 6.2766e-001	 9.0897e-001	 9.1032e-002	 4.6592e-004	 1.2607e-003	 6.4287e-004	 1.0837e-003	
- 2.0900e-003	-8.2974e+000	 3.7019e-001	 6.2981e-001	 9.0897e-001	 9.1032e-002	 4.6426e-004	 1.2723e-003	 6.4287e-004	 1.0937e-003	
- 2.1000e-003	-8.2974e+000	 3.6807e-001	 6.3193e-001	 9.0897e-001	 9.1032e-002	 4.6259e-004	 1.2840e-003	 6.4287e-004	 1.1037e-003	
- 2.1100e-003	-8.2974e+000	 3.6598e-001	 6.3402e-001	 9.0897e-001	 9.1032e-002	 4.6092e-004	 1.2957e-003	 6.4287e-004	 1.1137e-003	
- 2.1200e-003	-8.2974e+000	 3.6391e-001	 6.3609e-001	 9.0897e-001	 9.1032e-002	 4.5926e-004	 1.3073e-003	 6.4287e-004	 1.1237e-003	
- 2.1300e-003	-8.2974e+000	 3.6186e-001	 6.3814e-001	 9.0897e-001	 9.1032e-002	 4.5759e-004	 1.3190e-003	 6.4287e-004	 1.1337e-003	
- 2.1400e-003	-8.2974e+000	 3.5983e-001	 6.4017e-001	 9.0897e-001	 9.1032e-002	 4.5592e-004	 1.3307e-003	 6.4287e-004	 1.1437e-003	
- 2.1500e-003	-8.2974e+000	 3.5783e-001	 6.4217e-001	 9.0897e-001	 9.1032e-002	 4.5426e-004	 1.3423e-003	 6.4287e-004	 1.1537e-003	
- 2.1600e-003	-8.2974e+000	 3.5585e-001	 6.4415e-001	 9.0897e-001	 9.1032e-002	 4.5259e-004	 1.3540e-003	 6.4287e-004	 1.1637e-003	
- 2.1700e-003	-8.2974e+000	 3.5389e-001	 6.4611e-001	 9.0897e-001	 9.1032e-002	 4.5093e-004	 1.3657e-003	 6.4287e-004	 1.1737e-003	
- 2.1800e-003	-8.2974e+000	 3.5195e-001	 6.4805e-001	 9.0897e-001	 9.1032e-002	 4.4926e-004	 1.3773e-003	 6.4287e-004	 1.1837e-003	
- 2.1900e-003	-8.2974e+000	 3.5004e-001	 6.4996e-001	 9.0897e-001	 9.1032e-002	 4.4759e-004	 1.3890e-003	 6.4287e-004	 1.1937e-003	
- 2.2000e-003	-8.2974e+000	 3.4814e-001	 6.5186e-001	 9.0897e-001	 9.1032e-002	 4.4593e-004	 1.4007e-003	 6.4287e-004	 1.2037e-003	
- 2.2100e-003	-8.2974e+000	 3.4627e-001	 6.5373e-001	 9.0897e-001	 9.1032e-002	 4.4426e-004	 1.4123e-003	 6.4287e-004	 1.2137e-003	
- 2.2200e-003	-8.2974e+000	 3.4441e-001	 6.5559e-001	 9.0897e-001	 9.1032e-002	 4.4260e-004	 1.4240e-003	 6.4287e-004	 1.2237e-003	
- 2.2300e-003	-8.2974e+000	 3.4258e-001	 6.5742e-001	 9.0897e-001	 9.1032e-002	 4.4093e-004	 1.4357e-003	 6.4287e-004	 1.2337e-003	
- 2.2400e-003	-8.2974e+000	 3.4076e-001	 6.5924e-001	 9.0897e-001	 9.1032e-002	 4.3926e-004	 1.4473e-003	 6.4287e-004	 1.2437e-003	
- 2.2500e-003	-8.2974e+000	 3.3896e-001	 6.6104e-001	 9.0897e-001	 9.1032e-002	 4.3760e-004	 1.4590e-003	 6.4287e-004	 1.2537e-003	
- 2.2600e-003	-8.2974e+000	 3.3718e-001	 6.6282e-001	 9.0897e-001	 9.1032e-002	 4.3593e-004	 1.4707e-003	 6.4287e-004	 1.2637e-003	
- 2.2700e-003	-8.2974e+000	 3.3543e-001	 6.6457e-001	 9.0897e-001	 9.1032e-002	 4.3426e-004	 1.4823e-003	 6.4287e-004	 1.2737e-003	
- 2.2800e-003	-8.2974e+000	 3.3368e-001	 6.6632e-001	 9.0897e-001	 9.1032e-002	 4.3260e-004	 1.4940e-003	 6.4287e-004	 1.2837e-003	
- 2.2900e-003	-8.2974e+000	 3.3196e-001	 6.6804e-001	 9.0897e-001	 9.1032e-002	 4.3093e-004	 1.5056e-003	 6.4287e-004	 1.2937e-003	
- 2.3000e-003	-8.2974e+000	 3.3026e-001	 6.6974e-001	 9.0897e-001	 9.1032e-002	 4.2927e-004	 1.5173e-003	 6.4287e-004	 1.3037e-003	
- 2.3100e-003	-8.2974e+000	 3.2857e-001	 6.7143e-001	 9.0897e-001	 9.1032e-002	 4.2760e-004	 1.5290e-003	 6.4287e-004	 1.3137e-003	
- 2.3200e-003	-8.2974e+000	 3.2690e-001	 6.7310e-001	 9.0897e-001	 9.1032e-002	 4.2593e-004	 1.5406e-003	 6.4287e-004	 1.3237e-003	
- 2.3300e-003	-8.2974e+000	 3.2524e-001	 6.7476e-001	 9.0897e-001	 9.1032e-002	 4.2427e-004	 1.5523e-003	 6.4287e-004	 1.3337e-003	
- 2.3400e-003	-8.2974e+000	 3.2361e-001	 6.7639e-001	 9.0897e-001	 9.1032e-002	 4.2260e-004	 1.5640e-003	 6.4287e-004	 1.3437e-003	
- 2.3500e-003	-8.2974e+000	 3.2199e-001	 6.7801e-001	 9.0897e-001	 9.1032e-002	 4.2093e-004	 1.5756e-003	 6.4287e-004	 1.3537e-003	
- 2.3600e-003	-8.2974e+000	 3.2038e-001	 6.7962e-001	 9.0897e-001	 9.1032e-002	 4.1927e-004	 1.5873e-003	 6.4287e-004	 1.3637e-003	
- 2.3700e-003	-8.2974e+000	 3.1879e-001	 6.8121e-001	 9.0897e-001	 9.1032e-002	 4.1760e-004	 1.5990e-003	 6.4287e-004	 1.3737e-003	
- 2.3800e-003	-8.2974e+000	 3.1722e-001	 6.8278e-001	 9.0897e-001	 9.1032e-002	 4.1594e-004	 1.6106e-003	 6.4287e-004	 1.3837e-003	
- 2.3900e-003	-8.2974e+000	 3.1566e-001	 6.8434e-001	 9.0897e-001	 9.1032e-002	 4.1427e-004	 1.6223e-003	 6.4287e-004	 1.3937e-003	
- 2.4000e-003	-8.2974e+000	 3.1412e-001	 6.8588e-001	 9.0897e-001	 9.1032e-002	 4.1260e-004	 1.6340e-003	 6.4287e-004	 1.4037e-003	
- 2.4100e-003	-8.2974e+000	 3.1259e-001	 6.8741e-001	 9.0897e-001	 9.1032e-002	 4.1094e-004	 1.6456e-003	 6.4287e-004	 1.4137e-003	
- 2.4200e-003	-8.2974e+000	 3.1108e-001	 6.8892e-001	 9.0897e-001	 9.1032e-002	 4.0927e-004	 1.6573e-003	 6.4287e-004	 1.4237e-003	
- 2.4300e-003	-8.2974e+000	 3.0958e-001	 6.9042e-001	 9.0897e-001	 9.1032e-002	 4.0760e-004	 1.6690e-003	 6.4287e-004	 1.4337e-003	
- 2.4400e-003	-8.2974e+000	 3.0810e-001	 6.9190e-001	 9.0897e-001	 9.1032e-002	 4.0594e-004	 1.6806e-003	 6.4287e-004	 1.4437e-003	
- 2.4500e-003	-8.2974e+000	 3.0663e-001	 6.9337e-001	 9.0897e-001	 9.1032e-002	 4.0427e-004	 1.6923e-003	 6.4287e-004	 1.4537e-003	
- 2.4600e-003	-8.2974e+000	 3.0517e-001	 6.9483e-001	 9.0897e-001	 9.1032e-002	 4.0261e-004	 1.7040e-003	 6.4287e-004	 1.4637e-003	
- 2.4700e-003	-8.2974e+000	 3.0373e-001	 6.9627e-001	 9.0897e-001	 9.1032e-002	 4.0094e-004	 1.7156e-003	 6.4287e-004	 1.4737e-003	
- 2.4800e-003	-8.2974e+000	 3.0230e-001	 6.9770e-001	 9.0897e-001	 9.1032e-002	 3.9927e-004	 1.7273e-003	 6.4287e-004	 1.4837e-003	
- 2.4900e-003	-8.2974e+000	 3.0089e-001	 6.9911e-001	 9.0897e-001	 9.1032e-002	 3.9761e-004	 1.7390e-003	 6.4287e-004	 1.4937e-003	
- 2.5000e-003	-8.2974e+000	 2.9949e-001	 7.0051e-001	 9.0897e-001	 9.1032e-002	 3.9594e-004	 1.7506e-003	 6.4287e-004	 1.5037e-003	
- 2.5100e-003	-8.2974e+000	 2.9810e-001	 7.0190e-001	 9.0897e-001	 9.1032e-002	 3.9428e-004	 1.7623e-003	 6.4287e-004	 1.5137e-003	
- 2.5200e-003	-8.2974e+000	 2.9672e-001	 7.0328e-001	 9.0897e-001	 9.1032e-002	 3.9261e-004	 1.7740e-003	 6.4287e-004	 1.5237e-003	
- 2.5300e-003	-8.2974e+000	 2.9536e-001	 7.0464e-001	 9.0897e-001	 9.1032e-002	 3.9094e-004	 1.7856e-003	 6.4287e-004	 1.5337e-003	
- 2.5400e-003	-8.2974e+000	 2.9401e-001	 7.0599e-001	 9.0897e-001	 9.1032e-002	 3.8928e-004	 1.7973e-003	 6.4287e-004	 1.5437e-003	
- 2.5500e-003	-8.2974e+000	 2.9267e-001	 7.0733e-001	 9.0897e-001	 9.1032e-002	 3.8761e-004	 1.8090e-003	 6.4287e-004	 1.5537e-003	
- 2.5600e-003	-8.2974e+000	 2.9134e-001	 7.0866e-001	 9.0897e-001	 9.1032e-002	 3.8594e-004	 1.8206e-003	 6.4287e-004	 1.5637e-003	
- 2.5700e-003	-8.2974e+000	 2.9003e-001	 7.0997e-001	 9.0897e-001	 9.1032e-002	 3.8428e-004	 1.8323e-003	 6.4287e-004	 1.5737e-003	
- 2.5800e-003	-8.2974e+000	 2.8873e-001	 7.1127e-001	 9.0897e-001	 9.1032e-002	 3.8261e-004	 1.8440e-003	 6.4287e-004	 1.5837e-003	
- 2.5900e-003	-8.2974e+000	 2.8743e-001	 7.1257e-001	 9.0897e-001	 9.1032e-002	 3.8095e-004	 1.8556e-003	 6.4287e-004	 1.5937e-003	
- 2.6000e-003	-8.2974e+000	 2.8615e-001	 7.1385e-001	 9.0897e-001	 9.1032e-002	 3.7928e-004	 1.8673e-003	 6.4287e-004	 1.6037e-003	
- 2.6100e-003	-8.2974e+000	 2.8489e-001	 7.1511e-001	 9.0897e-001	 9.1032e-002	 3.7761e-004	 1.8790e-003	 6.4287e-004	 1.6137e-003	
- 2.6200e-003	-8.2974e+000	 2.8363e-001	 7.1637e-001	 9.0897e-001	 9.1032e-002	 3.7595e-004	 1.8906e-003	 6.4287e-004	 1.6237e-003	
- 2.6300e-003	-8.2974e+000	 2.8238e-001	 7.1762e-001	 9.0897e-001	 9.1032e-002	 3.7428e-004	 1.9023e-003	 6.4287e-004	 1.6337e-003	
- 2.6400e-003	-8.2974e+000	 2.8115e-001	 7.1885e-001	 9.0897e-001	 9.1032e-002	 3.7261e-004	 1.9140e-003	 6.4287e-004	 1.6437e-003	
- 2.6500e-003	-8.2974e+000	 2.7992e-001	 7.2008e-001	 9.0897e-001	 9.1032e-002	 3.7095e-004	 1.9256e-003	 6.4287e-004	 1.6537e-003	
- 2.6600e-003	-8.2974e+000	 2.7871e-001	 7.2129e-001	 9.0897e-001	 9.1032e-002	 3.6928e-004	 1.9373e-003	 6.4287e-004	 1.6637e-003	
- 2.6700e-003	-8.2974e+000	 2.7751e-001	 7.2249e-001	 9.0897e-001	 9.1032e-002	 3.6762e-004	 1.9490e-003	 6.4287e-004	 1.6737e-003	
- 2.6800e-003	-8.2974e+000	 2.7632e-001	 7.2368e-001	 9.0897e-001	 9.1032e-002	 3.6595e-004	 1.9606e-003	 6.4287e-004	 1.6837e-003	
- 2.6900e-003	-8.2974e+000	 2.7513e-001	 7.2487e-001	 9.0897e-001	 9.1032e-002	 3.6428e-004	 1.9723e-003	 6.4287e-004	 1.6937e-003	
- 2.7000e-003	-8.2974e+000	 2.7396e-001	 7.2604e-001	 9.0897e-001	 9.1032e-002	 3.6262e-004	 1.9840e-003	 6.4287e-004	 1.7037e-003	
- 2.7100e-003	-8.2974e+000	 2.7280e-001	 7.2720e-001	 9.0897e-001	 9.1032e-002	 3.6095e-004	 1.9956e-003	 6.4287e-004	 1.7137e-003	
- 2.7200e-003	-8.2974e+000	 2.7165e-001	 7.2835e-001	 9.0897e-001	 9.1032e-002	 3.5928e-004	 2.0073e-003	 6.4287e-004	 1.7237e-003	
- 2.7300e-003	-8.2974e+000	 2.7050e-001	 7.2950e-001	 9.0897e-001	 9.1032e-002	 3.5762e-004	 2.0190e-003	 6.4287e-004	 1.7337e-003	
- 2.7400e-003	-8.2974e+000	 2.6937e-001	 7.3063e-001	 9.0897e-001	 9.1032e-002	 3.5595e-004	 2.0306e-003	 6.4287e-004	 1.7437e-003	
- 2.7500e-003	-8.2974e+000	 2.6824e-001	 7.3176e-001	 9.0897e-001	 9.1032e-002	 3.5429e-004	 2.0423e-003	 6.4287e-004	 1.7537e-003	
- 2.7600e-003	-8.2974e+000	 2.6713e-001	 7.3287e-001	 9.0897e-001	 9.1032e-002	 3.5262e-004	 2.0540e-003	 6.4287e-004	 1.7637e-003	
- 2.7700e-003	-8.2974e+000	 2.6602e-001	 7.3398e-001	 9.0897e-001	 9.1032e-002	 3.5095e-004	 2.0656e-003	 6.4287e-004	 1.7737e-003	
- 2.7800e-003	-8.2974e+000	 2.6493e-001	 7.3507e-001	 9.0897e-001	 9.1032e-002	 3.4929e-004	 2.0773e-003	 6.4287e-004	 1.7837e-003	
- 2.7900e-003	-8.2974e+000	 2.6384e-001	 7.3616e-001	 9.0897e-001	 9.1032e-002	 3.4762e-004	 2.0890e-003	 6.4287e-004	 1.7937e-003	
- 2.8000e-003	-8.2974e+000	 2.6276e-001	 7.3724e-001	 9.0897e-001	 9.1032e-002	 3.4596e-004	 2.1006e-003	 6.4287e-004	 1.8037e-003	
- 2.8100e-003	-8.2974e+000	 2.6169e-001	 7.3831e-001	 9.0897e-001	 9.1032e-002	 3.4429e-004	 2.1123e-003	 6.4287e-004	 1.8137e-003	
- 2.8200e-003	-8.2974e+000	 2.6063e-001	 7.3937e-001	 9.0897e-001	 9.1032e-002	 3.4262e-004	 2.1240e-003	 6.4287e-004	 1.8237e-003	
- 2.8300e-003	-8.2974e+000	 2.5958e-001	 7.4042e-001	 9.0897e-001	 9.1032e-002	 3.4096e-004	 2.1356e-003	 6.4287e-004	 1.8337e-003	
- 2.8400e-003	-8.2974e+000	 2.5854e-001	 7.4146e-001	 9.0897e-001	 9.1032e-002	 3.3929e-004	 2.1473e-003	 6.4287e-004	 1.8437e-003	
- 2.8500e-003	-8.2974e+000	 2.5750e-001	 7.4250e-001	 9.0897e-001	 9.1032e-002	 3.3762e-004	 2.1590e-003	 6.4287e-004	 1.8537e-003	
- 2.8600e-003	-8.2974e+000	 2.5647e-001	 7.4353e-001	 9.0897e-001	 9.1032e-002	 3.3596e-004	 2.1706e-003	 6.4287e-004	 1.8637e-003	
- 2.8700e-003	-8.2974e+000	 2.5545e-001	 7.4455e-001	 9.0897e-001	 9.1032e-002	 3.3429e-004	 2.1823e-003	 6.4287e-004	 1.8737e-003	
- 2.8800e-003	-8.2974e+000	 2.5444e-001	 7.4556e-001	 9.0897e-001	 9.1032e-002	 3.3263e-004	 2.1940e-003	 6.4287e-004	 1.8837e-003	
- 2.8900e-003	-8.2974e+000	 2.5344e-001	 7.4656e-001	 9.0897e-001	 9.1032e-002	 3.3096e-004	 2.2056e-003	 6.4287e-004	 1.8937e-003	
- 2.9000e-003	-8.2974e+000	 2.5244e-001	 7.4756e-001	 9.0897e-001	 9.1032e-002	 3.2929e-004	 2.2173e-003	 6.4287e-004	 1.9037e-003	
- 2.9100e-003	-8.2974e+000	 2.5146e-001	 7.4854e-001	 9.0897e-001	 9.1032e-002	 3.2763e-004	 2.2290e-003	 6.4287e-004	 1.9137e-003	
- 2.9200e-003	-8.2974e+000	 2.5048e-001	 7.4952e-001	 9.0897e-001	 9.1032e-002	 3.2596e-004	 2.2406e-003	 6.4287e-004	 1.9237e-003	
- 2.9300e-003	-8.2974e+000	 2.4951e-001	 7.5049e-001	 9.0897e-001	 9.1032e-002	 3.2429e-004	 2.2523e-003	 6.4287e-004	 1.9337e-003	
- 2.9400e-003	-8.2974e+000	 2.4854e-001	 7.5146e-001	 9.0897e-001	 9.1032e-002	 3.2263e-004	 2.2640e-003	 6.4287e-004	 1.9437e-003	
- 2.9500e-003	-8.2974e+000	 2.4758e-001	 7.5242e-001	 9.0897e-001	 9.1032e-002	 3.2096e-004	 2.2756e-003	 6.4287e-004	 1.9537e-003	
- 2.9600e-003	-8.2974e+000	 2.4663e-001	 7.5337e-001	 9.0897e-001	 9.1032e-002	 3.1930e-004	 2.2873e-003	 6.4287e-004	 1.9637e-003	
- 2.9700e-003	-8.2974e+000	 2.4569e-001	 7.5431e-001	 9.0897e-001	 9.1032e-002	 3.1763e-004	 2.2990e-003	 6.4287e-004	 1.9737e-003	
- 2.9800e-003	-8.2974e+000	 2.4476e-001	 7.5524e-001	 9.0897e-001	 9.1032e-002	 3.1596e-004	 2.3106e-003	 6.4287e-004	 1.9837e-003	
- 2.9900e-003	-8.2974e+000	 2.4383e-001	 7.5617e-001	 9.0897e-001	 9.1032e-002	 3.1430e-004	 2.3223e-003	 6.4287e-004	 1.9937e-003	
- 3.0000e-003	-8.2974e+000	 2.4291e-001	 7.5709e-001	 9.0897e-001	 9.1032e-002	 3.1263e-004	 2.3340e-003	 6.4287e-004	 2.0037e-003	
- 3.0100e-003	-8.2974e+000	 2.4199e-001	 7.5801e-001	 9.0897e-001	 9.1032e-002	 3.1097e-004	 2.3456e-003	 6.4287e-004	 2.0137e-003	
- 3.0200e-003	-8.2974e+000	 2.4108e-001	 7.5892e-001	 9.0897e-001	 9.1032e-002	 3.0930e-004	 2.3573e-003	 6.4287e-004	 2.0237e-003	
- 3.0300e-003	-8.2974e+000	 2.4018e-001	 7.5982e-001	 9.0897e-001	 9.1032e-002	 3.0763e-004	 2.3689e-003	 6.4287e-004	 2.0337e-003	
- 3.0400e-003	-8.2974e+000	 2.3929e-001	 7.6071e-001	 9.0897e-001	 9.1032e-002	 3.0597e-004	 2.3806e-003	 6.4287e-004	 2.0437e-003	
- 3.0500e-003	-8.2974e+000	 2.3840e-001	 7.6160e-001	 9.0897e-001	 9.1032e-002	 3.0430e-004	 2.3923e-003	 6.4287e-004	 2.0537e-003	
- 3.0600e-003	-8.2974e+000	 2.3752e-001	 7.6248e-001	 9.0897e-001	 9.1032e-002	 3.0263e-004	 2.4039e-003	 6.4287e-004	 2.0637e-003	
- 3.0700e-003	-8.2974e+000	 2.3665e-001	 7.6335e-001	 9.0897e-001	 9.1032e-002	 3.0097e-004	 2.4156e-003	 6.4287e-004	 2.0737e-003	
- 3.0800e-003	-8.2974e+000	 2.3578e-001	 7.6422e-001	 9.0897e-001	 9.1032e-002	 2.9930e-004	 2.4273e-003	 6.4287e-004	 2.0837e-003	
- 3.0900e-003	-8.2974e+000	 2.3492e-001	 7.6508e-001	 9.0897e-001	 9.1032e-002	 2.9764e-004	 2.4389e-003	 6.4287e-004	 2.0937e-003	
- 3.1000e-003	-8.2974e+000	 2.3406e-001	 7.6594e-001	 9.0897e-001	 9.1032e-002	 2.9597e-004	 2.4506e-003	 6.4287e-004	 2.1037e-003	
- 3.1100e-003	-8.2974e+000	 2.3321e-001	 7.6679e-001	 9.0897e-001	 9.1032e-002	 2.9430e-004	 2.4623e-003	 6.4287e-004	 2.1137e-003	
- 3.1200e-003	-8.2974e+000	 2.3237e-001	 7.6763e-001	 9.0897e-001	 9.1032e-002	 2.9264e-004	 2.4739e-003	 6.4287e-004	 2.1237e-003	
- 3.1300e-003	-8.2974e+000	 2.3153e-001	 7.6847e-001	 9.0897e-001	 9.1032e-002	 2.9097e-004	 2.4856e-003	 6.4287e-004	 2.1337e-003	
- 3.1400e-003	-8.2974e+000	 2.3070e-001	 7.6930e-001	 9.0897e-001	 9.1032e-002	 2.8930e-004	 2.4973e-003	 6.4287e-004	 2.1437e-003	
- 3.1500e-003	-8.2974e+000	 2.2988e-001	 7.7012e-001	 9.0897e-001	 9.1032e-002	 2.8764e-004	 2.5089e-003	 6.4287e-004	 2.1537e-003	
- 3.1600e-003	-8.2974e+000	 2.2906e-001	 7.7094e-001	 9.0897e-001	 9.1032e-002	 2.8597e-004	 2.5206e-003	 6.4287e-004	 2.1637e-003	
- 3.1700e-003	-8.2974e+000	 2.2824e-001	 7.7176e-001	 9.0897e-001	 9.1032e-002	 2.8431e-004	 2.5323e-003	 6.4287e-004	 2.1737e-003	
- 3.1800e-003	-8.2974e+000	 2.2744e-001	 7.7256e-001	 9.0897e-001	 9.1032e-002	 2.8264e-004	 2.5439e-003	 6.4287e-004	 2.1837e-003	
- 3.1900e-003	-8.2974e+000	 2.2664e-001	 7.7336e-001	 9.0897e-001	 9.1032e-002	 2.8097e-004	 2.5556e-003	 6.4287e-004	 2.1937e-003	
- 3.2000e-003	-8.2974e+000	 2.2584e-001	 7.7416e-001	 9.0897e-001	 9.1032e-002	 2.7931e-004	 2.5673e-003	 6.4287e-004	 2.2037e-003	
- 3.2100e-003	-8.2974e+000	 2.2505e-001	 7.7495e-001	 9.0897e-001	 9.1032e-002	 2.7764e-004	 2.5789e-003	 6.4287e-004	 2.2137e-003	
- 3.2200e-003	-8.2974e+000	 2.2426e-001	 7.7574e-001	 9.0897e-001	 9.1032e-002	 2.7597e-004	 2.5906e-003	 6.4287e-004	 2.2237e-003	
- 3.2300e-003	-8.2974e+000	 2.2348e-001	 7.7652e-001	 9.0897e-001	 9.1032e-002	 2.7431e-004	 2.6023e-003	 6.4287e-004	 2.2337e-003	
- 3.2400e-003	-8.2974e+000	 2.2271e-001	 7.7729e-001	 9.0897e-001	 9.1032e-002	 2.7264e-004	 2.6139e-003	 6.4287e-004	 2.2437e-003	
- 3.2500e-003	-8.2974e+000	 2.2194e-001	 7.7806e-001	 9.0897e-001	 9.1032e-002	 2.7098e-004	 2.6256e-003	 6.4287e-004	 2.2537e-003	
- 3.2600e-003	-8.2974e+000	 2.2118e-001	 7.7882e-001	 9.0897e-001	 9.1032e-002	 2.6931e-004	 2.6373e-003	 6.4287e-004	 2.2637e-003	
- 3.2700e-003	-8.2974e+000	 2.2042e-001	 7.7958e-001	 9.0897e-001	 9.1032e-002	 2.6764e-004	 2.6489e-003	 6.4287e-004	 2.2737e-003	
- 3.2800e-003	-8.2974e+000	 2.1967e-001	 7.8033e-001	 9.0897e-001	 9.1032e-002	 2.6598e-004	 2.6606e-003	 6.4287e-004	 2.2837e-003	
- 3.2900e-003	-8.2974e+000	 2.1892e-001	 7.8108e-001	 9.0897e-001	 9.1032e-002	 2.6431e-004	 2.6723e-003	 6.4287e-004	 2.2937e-003	
- 3.3000e-003	-8.2974e+000	 2.1817e-001	 7.8183e-001	 9.0897e-001	 9.1032e-002	 2.6265e-004	 2.6839e-003	 6.4287e-004	 2.3037e-003	
- 3.3100e-003	-8.2974e+000	 2.1744e-001	 7.8256e-001	 9.0897e-001	 9.1032e-002	 2.6098e-004	 2.6956e-003	 6.4287e-004	 2.3137e-003	
- 3.3200e-003	-8.2974e+000	 2.1670e-001	 7.8330e-001	 9.0897e-001	 9.1032e-002	 2.5931e-004	 2.7073e-003	 6.4287e-004	 2.3237e-003	
- 3.3300e-003	-8.2974e+000	 2.1598e-001	 7.8402e-001	 9.0897e-001	 9.1032e-002	 2.5765e-004	 2.7189e-003	 6.4287e-004	 2.3337e-003	
- 3.3400e-003	-8.2974e+000	 2.1525e-001	 7.8475e-001	 9.0897e-001	 9.1032e-002	 2.5598e-004	 2.7306e-003	 6.4287e-004	 2.3437e-003	
- 3.3500e-003	-8.2974e+000	 2.1453e-001	 7.8547e-001	 9.0897e-001	 9.1032e-002	 2.5431e-004	 2.7423e-003	 6.4287e-004	 2.3537e-003	
- 3.3600e-003	-8.2974e+000	 2.1382e-001	 7.8618e-001	 9.0897e-001	 9.1032e-002	 2.5265e-004	 2.7539e-003	 6.4287e-004	 2.3637e-003	
- 3.3700e-003	-8.2974e+000	 2.1311e-001	 7.8689e-001	 9.0897e-001	 9.1032e-002	 2.5098e-004	 2.7656e-003	 6.4287e-004	 2.3737e-003	
- 3.3800e-003	-8.2974e+000	 2.1241e-001	 7.8759e-001	 9.0897e-001	 9.1032e-002	 2.4932e-004	 2.7773e-003	 6.4287e-004	 2.3837e-003	
- 3.3900e-003	-8.2974e+000	 2.1171e-001	 7.8829e-001	 9.0897e-001	 9.1032e-002	 2.4765e-004	 2.7889e-003	 6.4287e-004	 2.3937e-003	
- 3.4000e-003	-8.2974e+000	 2.1101e-001	 7.8899e-001	 9.0897e-001	 9.1032e-002	 2.4598e-004	 2.8006e-003	 6.4287e-004	 2.4037e-003	
- 3.4100e-003	-8.2974e+000	 2.1032e-001	 7.8968e-001	 9.0897e-001	 9.1032e-002	 2.4432e-004	 2.8123e-003	 6.4287e-004	 2.4137e-003	
- 3.4200e-003	-8.2974e+000	 2.0964e-001	 7.9036e-001	 9.0897e-001	 9.1032e-002	 2.4265e-004	 2.8239e-003	 6.4287e-004	 2.4237e-003	
- 3.4300e-003	-8.2974e+000	 2.0896e-001	 7.9104e-001	 9.0897e-001	 9.1032e-002	 2.4098e-004	 2.8356e-003	 6.4287e-004	 2.4337e-003	
- 3.4400e-003	-8.2974e+000	 2.0828e-001	 7.9172e-001	 9.0897e-001	 9.1032e-002	 2.3932e-004	 2.8473e-003	 6.4287e-004	 2.4437e-003	
- 3.4500e-003	-8.2974e+000	 2.0761e-001	 7.9239e-001	 9.0897e-001	 9.1032e-002	 2.3765e-004	 2.8589e-003	 6.4287e-004	 2.4537e-003	
- 3.4600e-003	-8.2974e+000	 2.0694e-001	 7.9306e-001	 9.0897e-001	 9.1032e-002	 2.3599e-004	 2.8706e-003	 6.4287e-004	 2.4637e-003	
- 3.4700e-003	-8.2974e+000	 2.0627e-001	 7.9373e-001	 9.0897e-001	 9.1032e-002	 2.3432e-004	 2.8823e-003	 6.4287e-004	 2.4737e-003	
- 3.4800e-003	-8.2974e+000	 2.0561e-001	 7.9439e-001	 9.0897e-001	 9.1032e-002	 2.3265e-004	 2.8939e-003	 6.4287e-004	 2.4837e-003	
- 3.4900e-003	-8.2974e+000	 2.0496e-001	 7.9504e-001	 9.0897e-001	 9.1032e-002	 2.3099e-004	 2.9056e-003	 6.4287e-004	 2.4937e-003	
- 3.5000e-003	-8.2974e+000	 2.0431e-001	 7.9569e-001	 9.0897e-001	 9.1032e-002	 2.2932e-004	 2.9173e-003	 6.4287e-004	 2.5037e-003	
- 3.5100e-003	-8.2974e+000	 2.0366e-001	 7.9634e-001	 9.0897e-001	 9.1032e-002	 2.2765e-004	 2.9289e-003	 6.4287e-004	 2.5137e-003	
- 3.5200e-003	-8.2974e+000	 2.0302e-001	 7.9698e-001	 9.0897e-001	 9.1032e-002	 2.2599e-004	 2.9406e-003	 6.4287e-004	 2.5237e-003	
- 3.5300e-003	-8.2974e+000	 2.0238e-001	 7.9762e-001	 9.0897e-001	 9.1032e-002	 2.2432e-004	 2.9523e-003	 6.4287e-004	 2.5337e-003	
- 3.5400e-003	-8.2974e+000	 2.0174e-001	 7.9826e-001	 9.0897e-001	 9.1032e-002	 2.2266e-004	 2.9639e-003	 6.4287e-004	 2.5437e-003	
- 3.5500e-003	-8.2974e+000	 2.0111e-001	 7.9889e-001	 9.0897e-001	 9.1032e-002	 2.2099e-004	 2.9756e-003	 6.4287e-004	 2.5537e-003	
- 3.5600e-003	-8.2974e+000	 2.0048e-001	 7.9952e-001	 9.0897e-001	 9.1032e-002	 2.1932e-004	 2.9873e-003	 6.4287e-004	 2.5637e-003	
- 3.5700e-003	-8.2974e+000	 1.9986e-001	 8.0014e-001	 9.0897e-001	 9.1032e-002	 2.1766e-004	 2.9989e-003	 6.4287e-004	 2.5737e-003	
- 3.5800e-003	-8.2974e+000	 1.9924e-001	 8.0076e-001	 9.0897e-001	 9.1032e-002	 2.1599e-004	 3.0106e-003	 6.4287e-004	 2.5837e-003	
- 3.5900e-003	-8.2974e+000	 1.9863e-001	 8.0137e-001	 9.0897e-001	 9.1032e-002	 2.1433e-004	 3.0223e-003	 6.4287e-004	 2.5937e-003	
- 3.6000e-003	-8.2974e+000	 1.9801e-001	 8.0199e-001	 9.0897e-001	 9.1032e-002	 2.1266e-004	 3.0339e-003	 6.4287e-004	 2.6037e-003	
- 3.6100e-003	-8.2974e+000	 1.9741e-001	 8.0259e-001	 9.0897e-001	 9.1032e-002	 2.1099e-004	 3.0456e-003	 6.4287e-004	 2.6137e-003	
- 3.6200e-003	-8.2974e+000	 1.9680e-001	 8.0320e-001	 9.0897e-001	 9.1032e-002	 2.0933e-004	 3.0573e-003	 6.4287e-004	 2.6237e-003	
- 3.6300e-003	-8.2974e+000	 1.9620e-001	 8.0380e-001	 9.0897e-001	 9.1032e-002	 2.0766e-004	 3.0689e-003	 6.4287e-004	 2.6337e-003	
- 3.6400e-003	-8.2974e+000	 1.9560e-001	 8.0440e-001	 9.0897e-001	 9.1032e-002	 2.0599e-004	 3.0806e-003	 6.4287e-004	 2.6437e-003	
- 3.6500e-003	-8.2974e+000	 1.9501e-001	 8.0499e-001	 9.0897e-001	 9.1032e-002	 2.0433e-004	 3.0923e-003	 6.4287e-004	 2.6537e-003	
- 3.6600e-003	-8.2974e+000	 1.9442e-001	 8.0558e-001	 9.0897e-001	 9.1032e-002	 2.0266e-004	 3.1039e-003	 6.4287e-004	 2.6637e-003	
- 3.6700e-003	-8.2974e+000	 1.9384e-001	 8.0616e-001	 9.0897e-001	 9.1032e-002	 2.0100e-004	 3.1156e-003	 6.4287e-004	 2.6737e-003	
- 3.6800e-003	-8.2974e+000	 1.9325e-001	 8.0675e-001	 9.0897e-001	 9.1032e-002	 1.9933e-004	 3.1273e-003	 6.4287e-004	 2.6837e-003	
- 3.6900e-003	-8.2974e+000	 1.9267e-001	 8.0733e-001	 9.0897e-001	 9.1032e-002	 1.9766e-004	 3.1389e-003	 6.4287e-004	 2.6937e-003	
- 3.7000e-003	-8.2974e+000	 1.9210e-001	 8.0790e-001	 9.0897e-001	 9.1032e-002	 1.9600e-004	 3.1506e-003	 6.4287e-004	 2.7037e-003	
- 3.7100e-003	-8.2974e+000	 1.9153e-001	 8.0847e-001	 9.0897e-001	 9.1032e-002	 1.9433e-004	 3.1623e-003	 6.4287e-004	 2.7137e-003	
- 3.7200e-003	-8.2974e+000	 1.9096e-001	 8.0904e-001	 9.0897e-001	 9.1032e-002	 1.9266e-004	 3.1739e-003	 6.4287e-004	 2.7237e-003	
- 3.7300e-003	-8.2974e+000	 1.9039e-001	 8.0961e-001	 9.0897e-001	 9.1032e-002	 1.9100e-004	 3.1856e-003	 6.4287e-004	 2.7337e-003	
- 3.7400e-003	-8.2974e+000	 1.8983e-001	 8.1017e-001	 9.0897e-001	 9.1032e-002	 1.8933e-004	 3.1972e-003	 6.4287e-004	 2.7437e-003	
- 3.7500e-003	-8.2974e+000	 1.8927e-001	 8.1073e-001	 9.0897e-001	 9.1032e-002	 1.8767e-004	 3.2089e-003	 6.4287e-004	 2.7537e-003	
- 3.7600e-003	-8.2974e+000	 1.8871e-001	 8.1129e-001	 9.0897e-001	 9.1032e-002	 1.8600e-004	 3.2206e-003	 6.4287e-004	 2.7637e-003	
- 3.7700e-003	-8.2974e+000	 1.8816e-001	 8.1184e-001	 9.0897e-001	 9.1032e-002	 1.8433e-004	 3.2322e-003	 6.4287e-004	 2.7737e-003	
- 3.7800e-003	-8.2974e+000	 1.8761e-001	 8.1239e-001	 9.0897e-001	 9.1032e-002	 1.8267e-004	 3.2439e-003	 6.4287e-004	 2.7837e-003	
- 3.7900e-003	-8.2974e+000	 1.8707e-001	 8.1293e-001	 9.0897e-001	 9.1032e-002	 1.8100e-004	 3.2556e-003	 6.4287e-004	 2.7937e-003	
- 3.8000e-003	-8.2974e+000	 1.8652e-001	 8.1348e-001	 9.0897e-001	 9.1032e-002	 1.7934e-004	 3.2672e-003	 6.4287e-004	 2.8037e-003	
- 3.8100e-003	-8.2974e+000	 1.8598e-001	 8.1402e-001	 9.0897e-001	 9.1032e-002	 1.7767e-004	 3.2789e-003	 6.4287e-004	 2.8137e-003	
- 3.8200e-003	-8.2974e+000	 1.8545e-001	 8.1455e-001	 9.0897e-001	 9.1032e-002	 1.7600e-004	 3.2906e-003	 6.4287e-004	 2.8237e-003	
- 3.8300e-003	-8.2974e+000	 1.8491e-001	 8.1509e-001	 9.0897e-001	 9.1032e-002	 1.7434e-004	 3.3022e-003	 6.4287e-004	 2.8337e-003	
- 3.8400e-003	-8.2974e+000	 1.8438e-001	 8.1562e-001	 9.0897e-001	 9.1032e-002	 1.7267e-004	 3.3139e-003	 6.4287e-004	 2.8437e-003	
- 3.8500e-003	-8.2974e+000	 1.8386e-001	 8.1614e-001	 9.0897e-001	 9.1032e-002	 1.7100e-004	 3.3256e-003	 6.4287e-004	 2.8537e-003	
- 3.8600e-003	-8.2974e+000	 1.8333e-001	 8.1667e-001	 9.0897e-001	 9.1032e-002	 1.6934e-004	 3.3372e-003	 6.4287e-004	 2.8637e-003	
- 3.8700e-003	-8.2974e+000	 1.8281e-001	 8.1719e-001	 9.0897e-001	 9.1032e-002	 1.6767e-004	 3.3489e-003	 6.4287e-004	 2.8737e-003	
- 3.8800e-003	-8.2974e+000	 1.8229e-001	 8.1771e-001	 9.0897e-001	 9.1032e-002	 1.6601e-004	 3.3606e-003	 6.4287e-004	 2.8837e-003	
- 3.8900e-003	-8.2974e+000	 1.8178e-001	 8.1822e-001	 9.0897e-001	 9.1032e-002	 1.6434e-004	 3.3722e-003	 6.4287e-004	 2.8937e-003	
- 3.9000e-003	-8.2974e+000	 1.8126e-001	 8.1874e-001	 9.0897e-001	 9.1032e-002	 1.6267e-004	 3.3839e-003	 6.4287e-004	 2.9037e-003	
- 3.9100e-003	-8.2974e+000	 1.8076e-001	 8.1924e-001	 9.0897e-001	 9.1032e-002	 1.6101e-004	 3.3956e-003	 6.4287e-004	 2.9137e-003	
- 3.9200e-003	-8.2974e+000	 1.8025e-001	 8.1975e-001	 9.0897e-001	 9.1032e-002	 1.5934e-004	 3.4072e-003	 6.4287e-004	 2.9237e-003	
- 3.9300e-003	-8.2974e+000	 1.7974e-001	 8.2026e-001	 9.0897e-001	 9.1032e-002	 1.5767e-004	 3.4189e-003	 6.4287e-004	 2.9337e-003	
- 3.9400e-003	-8.2974e+000	 1.7924e-001	 8.2076e-001	 9.0897e-001	 9.1032e-002	 1.5601e-004	 3.4306e-003	 6.4287e-004	 2.9437e-003	
- 3.9500e-003	-8.2974e+000	 1.7874e-001	 8.2126e-001	 9.0897e-001	 9.1032e-002	 1.5434e-004	 3.4422e-003	 6.4287e-004	 2.9537e-003	
- 3.9600e-003	-8.2974e+000	 1.7825e-001	 8.2175e-001	 9.0897e-001	 9.1032e-002	 1.5268e-004	 3.4539e-003	 6.4287e-004	 2.9637e-003	
- 3.9700e-003	-8.2974e+000	 1.7776e-001	 8.2224e-001	 9.0897e-001	 9.1032e-002	 1.5101e-004	 3.4656e-003	 6.4287e-004	 2.9737e-003	
- 3.9800e-003	-8.2974e+000	 1.7727e-001	 8.2273e-001	 9.0897e-001	 9.1032e-002	 1.4934e-004	 3.4772e-003	 6.4287e-004	 2.9837e-003	
- 3.9900e-003	-8.2974e+000	 1.7678e-001	 8.2322e-001	 9.0897e-001	 9.1032e-002	 1.4768e-004	 3.4889e-003	 6.4287e-004	 2.9937e-003	
- 4.0000e-003	-8.2974e+000	 1.7629e-001	 8.2371e-001	 9.0897e-001	 9.1032e-002	 1.4601e-004	 3.5006e-003	 6.4287e-004	 3.0037e-003	
- 4.0100e-003	-8.2974e+000	 1.7581e-001	 8.2419e-001	 9.0897e-001	 9.1032e-002	 1.4434e-004	 3.5122e-003	 6.4287e-004	 3.0137e-003	
- 4.0200e-003	-8.2974e+000	 1.7533e-001	 8.2467e-001	 9.0897e-001	 9.1032e-002	 1.4268e-004	 3.5239e-003	 6.4287e-004	 3.0237e-003	
- 4.0300e-003	-8.2974e+000	 1.7486e-001	 8.2514e-001	 9.0897e-001	 9.1032e-002	 1.4101e-004	 3.5356e-003	 6.4287e-004	 3.0337e-003	
- 4.0400e-003	-8.2974e+000	 1.7438e-001	 8.2562e-001	 9.0897e-001	 9.1032e-002	 1.3935e-004	 3.5472e-003	 6.4287e-004	 3.0437e-003	
- 4.0500e-003	-8.2974e+000	 1.7391e-001	 8.2609e-001	 9.0897e-001	 9.1032e-002	 1.3768e-004	 3.5589e-003	 6.4287e-004	 3.0537e-003	
- 4.0600e-003	-8.2974e+000	 1.7344e-001	 8.2656e-001	 9.0897e-001	 9.1032e-002	 1.3601e-004	 3.5706e-003	 6.4287e-004	 3.0637e-003	
- 4.0700e-003	-8.2974e+000	 1.7297e-001	 8.2703e-001	 9.0897e-001	 9.1032e-002	 1.3435e-004	 3.5822e-003	 6.4287e-004	 3.0737e-003	
- 4.0800e-003	-8.2974e+000	 1.7251e-001	 8.2749e-001	 9.0897e-001	 9.1032e-002	 1.3268e-004	 3.5939e-003	 6.4287e-004	 3.0837e-003	
- 4.0900e-003	-8.2974e+000	 1.7205e-001	 8.2795e-001	 9.0897e-001	 9.1032e-002	 1.3102e-004	 3.6056e-003	 6.4287e-004	 3.0937e-003	
- 4.1000e-003	-8.2974e+000	 1.7159e-001	 8.2841e-001	 9.0897e-001	 9.1032e-002	 1.2935e-004	 3.6172e-003	 6.4287e-004	 3.1037e-003	
- 4.1100e-003	-8.2974e+000	 1.7113e-001	 8.2887e-001	 9.0897e-001	 9.1032e-002	 1.2768e-004	 3.6289e-003	 6.4287e-004	 3.1137e-003	
- 4.1200e-003	-8.2974e+000	 1.7068e-001	 8.2932e-001	 9.0897e-001	 9.1032e-002	 1.2602e-004	 3.6406e-003	 6.4287e-004	 3.1237e-003	
- 4.1300e-003	-8.2974e+000	 1.7023e-001	 8.2977e-001	 9.0897e-001	 9.1032e-002	 1.2435e-004	 3.6522e-003	 6.4287e-004	 3.1337e-003	
- 4.1400e-003	-8.2974e+000	 1.6978e-001	 8.3022e-001	 9.0897e-001	 9.1032e-002	 1.2268e-004	 3.6639e-003	 6.4287e-004	 3.1437e-003	
- 4.1500e-003	-8.2974e+000	 1.6933e-001	 8.3067e-001	 9.0897e-001	 9.1032e-002	 1.2102e-004	 3.6756e-003	 6.4287e-004	 3.1537e-003	
- 4.1600e-003	-8.2974e+000	 1.6888e-001	 8.3112e-001	 9.0897e-001	 9.1032e-002	 1.1935e-004	 3.6872e-003	 6.4287e-004	 3.1637e-003	
- 4.1700e-003	-8.2974e+000	 1.6844e-001	 8.3156e-001	 9.0897e-001	 9.1032e-002	 1.1769e-004	 3.6989e-003	 6.4287e-004	 3.1737e-003	
- 4.1800e-003	-8.2974e+000	 1.6800e-001	 8.3200e-001	 9.0897e-001	 9.1032e-002	 1.1602e-004	 3.7106e-003	 6.4287e-004	 3.1837e-003	
- 4.1900e-003	-8.2974e+000	 1.6756e-001	 8.3244e-001	 9.0897e-001	 9.1032e-002	 1.1435e-004	 3.7222e-003	 6.4287e-004	 3.1937e-003	
- 4.2000e-003	-8.2974e+000	 1.6713e-001	 8.3287e-001	 9.0897e-001	 9.1032e-002	 1.1269e-004	 3.7339e-003	 6.4287e-004	 3.2037e-003	
- 4.2100e-003	-8.2974e+000	 1.6669e-001	 8.3331e-001	 9.0897e-001	 9.1032e-002	 1.1102e-004	 3.7456e-003	 6.4287e-004	 3.2137e-003	
- 4.2200e-003	-8.2974e+000	 1.6626e-001	 8.3374e-001	 9.0897e-001	 9.1032e-002	 1.0935e-004	 3.7572e-003	 6.4287e-004	 3.2237e-003	
- 4.2300e-003	-8.2974e+000	 1.6583e-001	 8.3417e-001	 9.0897e-001	 9.1032e-002	 1.0769e-004	 3.7689e-003	 6.4287e-004	 3.2337e-003	
- 4.2400e-003	-8.2974e+000	 1.6541e-001	 8.3459e-001	 9.0897e-001	 9.1032e-002	 1.0602e-004	 3.7806e-003	 6.4287e-004	 3.2437e-003	
- 4.2500e-003	-8.2974e+000	 1.6498e-001	 8.3502e-001	 9.0897e-001	 9.1032e-002	 1.0436e-004	 3.7922e-003	 6.4287e-004	 3.2537e-003	
- 4.2600e-003	-8.2974e+000	 1.6456e-001	 8.3544e-001	 9.0897e-001	 9.1032e-002	 1.0269e-004	 3.8039e-003	 6.4287e-004	 3.2637e-003	
- 4.2700e-003	-8.2974e+000	 1.6414e-001	 8.3586e-001	 9.0897e-001	 9.1032e-002	 1.0102e-004	 3.8156e-003	 6.4287e-004	 3.2737e-003	
- 4.2800e-003	-8.2974e+000	 1.6372e-001	 8.3628e-001	 9.0897e-001	 9.1032e-002	 9.9357e-005	 3.8272e-003	 6.4287e-004	 3.2837e-003	
- 4.2900e-003	-8.2974e+000	 1.6331e-001	 8.3669e-001	 9.0897e-001	 9.1032e-002	 9.7691e-005	 3.8389e-003	 6.4287e-004	 3.2937e-003	
- 4.3000e-003	-8.2974e+000	 1.6289e-001	 8.3711e-001	 9.0897e-001	 9.1032e-002	 9.6025e-005	 3.8506e-003	 6.4287e-004	 3.3037e-003	
- 4.3100e-003	-8.2974e+000	 1.6248e-001	 8.3752e-001	 9.0897e-001	 9.1032e-002	 9.4359e-005	 3.8622e-003	 6.4287e-004	 3.3137e-003	
- 4.3200e-003	-8.2974e+000	 1.6207e-001	 8.3793e-001	 9.0897e-001	 9.1032e-002	 9.2693e-005	 3.8739e-003	 6.4287e-004	 3.3237e-003	
- 4.3300e-003	-8.2974e+000	 1.6166e-001	 8.3834e-001	 9.0897e-001	 9.1032e-002	 9.1026e-005	 3.8856e-003	 6.4287e-004	 3.3337e-003	
- 4.3400e-003	-8.2974e+000	 1.6126e-001	 8.3874e-001	 9.0897e-001	 9.1032e-002	 8.9360e-005	 3.8972e-003	 6.4287e-004	 3.3437e-003	
- 4.3500e-003	-8.2974e+000	 1.6086e-001	 8.3914e-001	 9.0897e-001	 9.1032e-002	 8.7694e-005	 3.9089e-003	 6.4287e-004	 3.3537e-003	
- 4.3600e-003	-8.2974e+000	 1.6045e-001	 8.3955e-001	 9.0897e-001	 9.1032e-002	 8.6028e-005	 3.9206e-003	 6.4287e-004	 3.3637e-003	
- 4.3700e-003	-8.2974e+000	 1.6005e-001	 8.3995e-001	 9.0897e-001	 9.1032e-002	 8.4362e-005	 3.9322e-003	 6.4287e-004	 3.3737e-003	
- 4.3800e-003	-8.2974e+000	 1.5966e-001	 8.4034e-001	 9.0897e-001	 9.1032e-002	 8.2695e-005	 3.9439e-003	 6.4287e-004	 3.3837e-003	
- 4.3900e-003	-8.2974e+000	 1.5926e-001	 8.4074e-001	 9.0897e-001	 9.1032e-002	 8.1029e-005	 3.9556e-003	 6.4287e-004	 3.3937e-003	
- 4.4000e-003	-8.2974e+000	 1.5887e-001	 8.4113e-001	 9.0897e-001	 9.1032e-002	 7.9363e-005	 3.9672e-003	 6.4287e-004	 3.4037e-003	
- 4.4100e-003	-8.2974e+000	 1.5848e-001	 8.4152e-001	 9.0897e-001	 9.1032e-002	 7.7697e-005	 3.9789e-003	 6.4287e-004	 3.4137e-003	
- 4.4200e-003	-8.2974e+000	 1.5809e-001	 8.4191e-001	 9.0897e-001	 9.1032e-002	 7.6031e-005	 3.9906e-003	 6.4287e-004	 3.4237e-003	
- 4.4300e-003	-8.2974e+000	 1.5770e-001	 8.4230e-001	 9.0897e-001	 9.1032e-002	 7.4364e-005	 4.0022e-003	 6.4287e-004	 3.4337e-003	
- 4.4400e-003	-8.2974e+000	 1.5731e-001	 8.4269e-001	 9.0897e-001	 9.1032e-002	 7.2698e-005	 4.0139e-003	 6.4287e-004	 3.4437e-003	
- 4.4500e-003	-8.2974e+000	 1.5693e-001	 8.4307e-001	 9.0897e-001	 9.1032e-002	 7.1032e-005	 4.0255e-003	 6.4287e-004	 3.4537e-003	
- 4.4600e-003	-8.2974e+000	 1.5655e-001	 8.4345e-001	 9.0897e-001	 9.1032e-002	 6.9366e-005	 4.0372e-003	 6.4287e-004	 3.4637e-003	
- 4.4700e-003	-8.2974e+000	 1.5617e-001	 8.4383e-001	 9.0897e-001	 9.1032e-002	 6.7700e-005	 4.0489e-003	 6.4287e-004	 3.4737e-003	
- 4.4800e-003	-8.2974e+000	 1.5579e-001	 8.4421e-001	 9.0897e-001	 9.1032e-002	 6.6033e-005	 4.0605e-003	 6.4287e-004	 3.4837e-003	
- 4.4900e-003	-8.2974e+000	 1.5541e-001	 8.4459e-001	 9.0897e-001	 9.1032e-002	 6.4367e-005	 4.0722e-003	 6.4287e-004	 3.4937e-003	
- 4.5000e-003	-8.2974e+000	 1.5504e-001	 8.4496e-001	 9.0897e-001	 9.1032e-002	 6.2701e-005	 4.0839e-003	 6.4287e-004	 3.5037e-003	
- 4.5100e-003	-8.2974e+000	 1.5466e-001	 8.4534e-001	 9.0897e-001	 9.1032e-002	 6.1035e-005	 4.0955e-003	 6.4287e-004	 3.5137e-003	
- 4.5200e-003	-8.2974e+000	 1.5429e-001	 8.4571e-001	 9.0897e-001	 9.1032e-002	 5.9369e-005	 4.1072e-003	 6.4287e-004	 3.5237e-003	
- 4.5300e-003	-8.2974e+000	 1.5392e-001	 8.4608e-001	 9.0897e-001	 9.1032e-002	 5.7702e-005	 4.1189e-003	 6.4287e-004	 3.5337e-003	
- 4.5400e-003	-8.2974e+000	 1.5355e-001	 8.4645e-001	 9.0897e-001	 9.1032e-002	 5.6036e-005	 4.1305e-003	 6.4287e-004	 3.5437e-003	
- 4.5500e-003	-8.2974e+000	 1.5319e-001	 8.4681e-001	 9.0897e-001	 9.1032e-002	 5.4370e-005	 4.1422e-003	 6.4287e-004	 3.5537e-003	
- 4.5600e-003	-8.2974e+000	 1.5282e-001	 8.4718e-001	 9.0897e-001	 9.1032e-002	 5.2704e-005	 4.1539e-003	 6.4287e-004	 3.5637e-003	
- 4.5700e-003	-8.2974e+000	 1.5246e-001	 8.4754e-001	 9.0897e-001	 9.1032e-002	 5.1038e-005	 4.1655e-003	 6.4287e-004	 3.5737e-003	
- 4.5800e-003	-8.2974e+000	 1.5210e-001	 8.4790e-001	 9.0897e-001	 9.1032e-002	 4.9371e-005	 4.1772e-003	 6.4287e-004	 3.5837e-003	
- 4.5900e-003	-8.2974e+000	 1.5174e-001	 8.4826e-001	 9.0897e-001	 9.1032e-002	 4.7705e-005	 4.1889e-003	 6.4287e-004	 3.5937e-003	
- 4.6000e-003	-8.2974e+000	 1.5139e-001	 8.4861e-001	 9.0897e-001	 9.1032e-002	 4.6039e-005	 4.2005e-003	 6.4287e-004	 3.6037e-003	
- 4.6100e-003	-8.2974e+000	 1.5103e-001	 8.4897e-001	 9.0897e-001	 9.1032e-002	 4.4373e-005	 4.2122e-003	 6.4287e-004	 3.6137e-003	
- 4.6200e-003	-8.2974e+000	 1.5068e-001	 8.4932e-001	 9.0897e-001	 9.1032e-002	 4.2707e-005	 4.2239e-003	 6.4287e-004	 3.6237e-003	
- 4.6300e-003	-8.2974e+000	 1.5032e-001	 8.4968e-001	 9.0897e-001	 9.1032e-002	 4.1040e-005	 4.2355e-003	 6.4287e-004	 3.6337e-003	
- 4.6400e-003	-8.2974e+000	 1.4997e-001	 8.5003e-001	 9.0897e-001	 9.1032e-002	 3.9374e-005	 4.2472e-003	 6.4287e-004	 3.6437e-003	
- 4.6500e-003	-8.2974e+000	 1.4962e-001	 8.5038e-001	 9.0897e-001	 9.1032e-002	 3.7708e-005	 4.2589e-003	 6.4287e-004	 3.6537e-003	
- 4.6600e-003	-8.2974e+000	 1.4928e-001	 8.5072e-001	 9.0897e-001	 9.1032e-002	 3.6042e-005	 4.2705e-003	 6.4287e-004	 3.6637e-003	
- 4.6700e-003	-8.2974e+000	 1.4893e-001	 8.5107e-001	 9.0897e-001	 9.1032e-002	 3.4376e-005	 4.2822e-003	 6.4287e-004	 3.6737e-003	
- 4.6800e-003	-8.2974e+000	 1.4859e-001	 8.5141e-001	 9.0897e-001	 9.1032e-002	 3.2709e-005	 4.2939e-003	 6.4287e-004	 3.6837e-003	
- 4.6900e-003	-8.2974e+000	 1.4824e-001	 8.5176e-001	 9.0897e-001	 9.1032e-002	 3.1043e-005	 4.3055e-003	 6.4287e-004	 3.6937e-003	
- 4.7000e-003	-8.2974e+000	 1.4790e-001	 8.5210e-001	 9.0897e-001	 9.1032e-002	 2.9377e-005	 4.3172e-003	 6.4287e-004	 3.7037e-003	
- 4.7100e-003	-8.2974e+000	 1.4756e-001	 8.5244e-001	 9.0897e-001	 9.1032e-002	 2.7711e-005	 4.3289e-003	 6.4287e-004	 3.7137e-003	
- 4.7200e-003	-8.2974e+000	 1.4723e-001	 8.5277e-001	 9.0897e-001	 9.1032e-002	 2.6045e-005	 4.3405e-003	 6.4287e-004	 3.7237e-003	
- 4.7300e-003	-8.2974e+000	 1.4689e-001	 8.5311e-001	 9.0897e-001	 9.1032e-002	 2.4378e-005	 4.3522e-003	 6.4287e-004	 3.7337e-003	
- 4.7400e-003	-8.2974e+000	 1.4655e-001	 8.5345e-001	 9.0897e-001	 9.1032e-002	 2.2712e-005	 4.3639e-003	 6.4287e-004	 3.7437e-003	
- 4.7500e-003	-8.2974e+000	 1.4622e-001	 8.5378e-001	 9.0897e-001	 9.1032e-002	 2.1046e-005	 4.3755e-003	 6.4287e-004	 3.7537e-003	
- 4.7600e-003	-8.2974e+000	 1.4589e-001	 8.5411e-001	 9.0897e-001	 9.1032e-002	 1.9380e-005	 4.3872e-003	 6.4287e-004	 3.7637e-003	
- 4.7700e-003	-8.2974e+000	 1.4556e-001	 8.5444e-001	 9.0897e-001	 9.1032e-002	 1.7714e-005	 4.3989e-003	 6.4287e-004	 3.7737e-003	
- 4.7800e-003	-8.2974e+000	 1.4523e-001	 8.5477e-001	 9.0897e-001	 9.1032e-002	 1.6047e-005	 4.4105e-003	 6.4287e-004	 3.7837e-003	
- 4.7900e-003	-8.2974e+000	 1.4490e-001	 8.5510e-001	 9.0897e-001	 9.1032e-002	 1.4381e-005	 4.4222e-003	 6.4287e-004	 3.7937e-003	
- 4.8000e-003	-8.2974e+000	 1.4458e-001	 8.5542e-001	 9.0897e-001	 9.1032e-002	 1.2715e-005	 4.4339e-003	 6.4287e-004	 3.8037e-003	
- 4.8100e-003	-8.2974e+000	 1.4425e-001	 8.5575e-001	 9.0897e-001	 9.1032e-002	 1.1049e-005	 4.4455e-003	 6.4287e-004	 3.8137e-003	
- 4.8200e-003	-8.2974e+000	 1.4393e-001	 8.5607e-001	 9.0897e-001	 9.1032e-002	 9.3825e-006	 4.4572e-003	 6.4287e-004	 3.8237e-003	
- 4.8300e-003	-8.2974e+000	 1.4361e-001	 8.5639e-001	 9.0897e-001	 9.1032e-002	 7.7163e-006	 4.4689e-003	 6.4287e-004	 3.8337e-003	
- 4.8400e-003	-8.2974e+000	 1.4329e-001	 8.5671e-001	 9.0897e-001	 9.1032e-002	 6.0501e-006	 4.4805e-003	 6.4287e-004	 3.8437e-003	
- 4.8500e-003	-8.2974e+000	 1.4297e-001	 8.5703e-001	 9.0897e-001	 9.1032e-002	 4.3839e-006	 4.4922e-003	 6.4287e-004	 3.8537e-003	
- 4.8600e-003	-8.2974e+000	 1.4265e-001	 8.5735e-001	 9.0897e-001	 9.1032e-002	 2.7177e-006	 4.5039e-003	 6.4287e-004	 3.8637e-003	
- 4.8700e-003	-8.2974e+000	 1.4234e-001	 8.5766e-001	 9.0897e-001	 9.1032e-002	 1.0515e-006	 4.5155e-003	 6.4287e-004	 3.8737e-003	
- 4.8800e-003	-8.2974e+000	 1.4212e-001	 8.5788e-001	 9.0896e-001	 9.1043e-002	 1.0000e-010	 1.0000e-010	 6.4338e-004	 3.8836e-003	
- 4.8900e-003	-8.2975e+000	 1.4208e-001	 8.5792e-001	 9.0892e-001	 9.1075e-002	 1.0000e-010	 1.0000e-010	 6.4478e-004	 3.8934e-003	
- 4.9000e-003	-8.2977e+000	 1.4204e-001	 8.5796e-001	 9.0889e-001	 9.1107e-002	 1.0000e-010	 1.0000e-010	 6.4617e-004	 3.9031e-003	
- 4.9100e-003	-8.2978e+000	 1.4200e-001	 8.5800e-001	 9.0886e-001	 9.1139e-002	 1.0000e-010	 1.0000e-010	 6.4756e-004	 3.9129e-003	
- 4.9200e-003	-8.2979e+000	 1.4195e-001	 8.5805e-001	 9.0883e-001	 9.1171e-002	 1.0000e-010	 1.0000e-010	 6.4895e-004	 3.9226e-003	
- 4.9300e-003	-8.2980e+000	 1.4191e-001	 8.5809e-001	 9.0880e-001	 9.1202e-002	 1.0000e-010	 1.0000e-010	 6.5034e-004	 3.9324e-003	
- 4.9400e-003	-8.2982e+000	 1.4187e-001	 8.5813e-001	 9.0877e-001	 9.1234e-002	 1.0000e-010	 1.0000e-010	 6.5173e-004	 3.9422e-003	
- 4.9500e-003	-8.2983e+000	 1.4183e-001	 8.5817e-001	 9.0873e-001	 9.1266e-002	 1.0000e-010	 1.0000e-010	 6.5312e-004	 3.9519e-003	
- 4.9600e-003	-8.2984e+000	 1.4179e-001	 8.5821e-001	 9.0870e-001	 9.1298e-002	 1.0000e-010	 1.0000e-010	 6.5451e-004	 3.9617e-003	
- 4.9700e-003	-8.2986e+000	 1.4174e-001	 8.5826e-001	 9.0867e-001	 9.1330e-002	 1.0000e-010	 1.0000e-010	 6.5589e-004	 3.9714e-003	
- 4.9800e-003	-8.2987e+000	 1.4170e-001	 8.5830e-001	 9.0864e-001	 9.1361e-002	 1.0000e-010	 1.0000e-010	 6.5728e-004	 3.9812e-003	
- 4.9900e-003	-8.2988e+000	 1.4166e-001	 8.5834e-001	 9.0861e-001	 9.1393e-002	 1.0000e-010	 1.0000e-010	 6.5866e-004	 3.9909e-003	
- 5.0000e-003	-8.2989e+000	 1.4162e-001	 8.5838e-001	 9.0858e-001	 9.1425e-002	 1.0000e-010	 1.0000e-010	 6.6005e-004	 4.0007e-003	
- 5.0000e-003	-8.2989e+000	 1.4162e-001	 8.5838e-001	 9.0858e-001	 9.1425e-002	 1.0000e-010	 1.0000e-010	 6.6005e-004	 4.0007e-003	
- 1.0000e-002	-8.3554e+000	 1.2447e-001	 8.7553e-001	 8.9362e-001	 1.0638e-001	 1.0000e-010	 1.0000e-010	 1.2638e-003	 8.8897e-003	
- 1.5000e-002	-8.4009e+000	 1.1217e-001	 8.8783e-001	 8.8002e-001	 1.1998e-001	 1.0000e-010	 1.0000e-010	 1.7427e-003	 1.3794e-002	
- 2.0000e-002	-8.4394e+000	 1.0269e-001	 8.9731e-001	 8.6737e-001	 1.3263e-001	 1.0000e-010	 1.0000e-010	 2.1410e-003	 1.8708e-002	
- 2.5000e-002	-8.4726e+000	 9.5063e-002	 9.0494e-001	 8.5547e-001	 1.4453e-001	 1.0000e-010	 1.0000e-010	 2.4823e-003	 2.3630e-002	
- 3.0000e-002	-8.5020e+000	 8.8733e-002	 9.1127e-001	 8.4417e-001	 1.5583e-001	 1.0000e-010	 1.0000e-010	 2.7808e-003	 2.8558e-002	
- 3.5000e-002	-8.5282e+000	 8.3362e-002	 9.1664e-001	 8.3338e-001	 1.6662e-001	 1.0000e-010	 1.0000e-010	 3.0458e-003	 3.3492e-002	
- 4.0000e-002	-8.5520e+000	 7.8729e-002	 9.2127e-001	 8.2306e-001	 1.7694e-001	 1.0000e-010	 1.0000e-010	 3.2840e-003	 3.8429e-002	
- 4.5000e-002	-8.5736e+000	 7.4675e-002	 9.2532e-001	 8.1313e-001	 1.8687e-001	 1.0000e-010	 1.0000e-010	 3.5001e-003	 4.3370e-002	
- 5.0000e-002	-8.5934e+000	 7.1091e-002	 9.2891e-001	 8.0358e-001	 1.9642e-001	 1.0000e-010	 1.0000e-010	 3.6976e-003	 4.8315e-002	
- 5.5000e-002	-8.6117e+000	 6.7891e-002	 9.3211e-001	 7.9435e-001	 2.0565e-001	 1.0000e-010	 1.0000e-010	 3.8794e-003	 5.3262e-002	
- 6.0000e-002	-8.6288e+000	 6.5012e-002	 9.3499e-001	 7.8543e-001	 2.1457e-001	 1.0000e-010	 1.0000e-010	 4.0477e-003	 5.8212e-002	
- 6.5000e-002	-8.6446e+000	 6.2405e-002	 9.3760e-001	 7.7679e-001	 2.2321e-001	 1.0000e-010	 1.0000e-010	 4.2041e-003	 6.3165e-002	
- 7.0000e-002	-8.6594e+000	 6.0029e-002	 9.3997e-001	 7.6842e-001	 2.3158e-001	 1.0000e-010	 1.0000e-010	 4.3503e-003	 6.8119e-002	
- 7.5000e-002	-8.6734e+000	 5.7853e-002	 9.4215e-001	 7.6029e-001	 2.3971e-001	 1.0000e-010	 1.0000e-010	 4.4872e-003	 7.3076e-002	
- 8.0000e-002	-8.6865e+000	 5.5851e-002	 9.4415e-001	 7.5239e-001	 2.4761e-001	 1.0000e-010	 1.0000e-010	 4.6160e-003	 7.8034e-002	
- 8.5000e-002	-8.6989e+000	 5.4001e-002	 9.4600e-001	 7.4471e-001	 2.5529e-001	 1.0000e-010	 1.0000e-010	 4.7375e-003	 8.2993e-002	
- 9.0000e-002	-8.7106e+000	 5.2285e-002	 9.4771e-001	 7.3723e-001	 2.6277e-001	 1.0000e-010	 1.0000e-010	 4.8524e-003	 8.7955e-002	
- 9.5000e-002	-8.7217e+000	 5.0689e-002	 9.4931e-001	 7.2995e-001	 2.7005e-001	 1.0000e-010	 1.0000e-010	 4.9614e-003	 9.2917e-002	
- 1.0000e-001	-8.7323e+000	 4.9199e-002	 9.5080e-001	 7.2285e-001	 2.7715e-001	 1.0000e-010	 1.0000e-010	 5.0649e-003	 9.7881e-002	
- 1.0000e-001	-8.7323e+000	 4.9199e-002	 9.5080e-001	 7.2285e-001	 2.7715e-001	 1.0000e-010	 1.0000e-010	 5.0649e-003	 9.7881e-002	
- 2.0000e-001	-8.8736e+000	 3.1644e-002	 9.6836e-001	 6.0934e-001	 3.9066e-001	 1.0000e-010	 1.0000e-010	 6.4489e-003	 1.9734e-001	
- 3.0000e-001	-8.9506e+000	 2.3703e-002	 9.7630e-001	 5.3013e-001	 4.6987e-001	 1.0000e-010	 1.0000e-010	 7.2109e-003	 2.9700e-001	
- 4.0000e-001	-9.0006e+000	 1.9069e-002	 9.8093e-001	 4.7057e-001	 5.2943e-001	 1.0000e-010	 1.0000e-010	 7.7130e-003	 3.9676e-001	
- 5.0000e-001	-9.0363e+000	 1.6001e-002	 9.8400e-001	 4.2376e-001	 5.7624e-001	 1.0000e-010	 1.0000e-010	 8.0750e-003	 4.9658e-001	
- 6.0000e-001	-9.0633e+000	 1.3808e-002	 9.8619e-001	 3.8581e-001	 6.1419e-001	 1.0000e-010	 1.0000e-010	 8.3510e-003	 5.9643e-001	
- 7.0000e-001	-9.0844e+000	 1.2157e-002	 9.8784e-001	 3.5434e-001	 6.4566e-001	 1.0000e-010	 1.0000e-010	 8.5696e-003	 6.9632e-001	
- 8.0000e-001	-9.1015e+000	 1.0867e-002	 9.8913e-001	 3.2777e-001	 6.7223e-001	 1.0000e-010	 1.0000e-010	 8.7476e-003	 7.9622e-001	
- 9.0000e-001	-9.1156e+000	 9.8291e-003	 9.9017e-001	 3.0500e-001	 6.9500e-001	 1.0000e-010	 1.0000e-010	 8.8956e-003	 8.9614e-001	
- 1.0000e+000	-9.1275e+000	 8.9753e-003	 9.9102e-001	 2.8526e-001	 7.1474e-001	 1.0000e-010	 1.0000e-010	 9.0209e-003	 9.9607e-001	
- 1.1000e+000	-9.1377e+000	 8.2601e-003	 9.9174e-001	 2.6796e-001	 7.3204e-001	 1.0000e-010	 1.0000e-010	 9.1285e-003	 1.0960e+000	
- 1.2000e+000	-9.1465e+000	 7.6520e-003	 9.9235e-001	 2.5268e-001	 7.4732e-001	 1.0000e-010	 1.0000e-010	 9.2219e-003	 1.1960e+000	
- 1.3000e+000	-9.1542e+000	 7.1283e-003	 9.9287e-001	 2.3907e-001	 7.6093e-001	 1.0000e-010	 1.0000e-010	 9.3039e-003	 1.2959e+000	
- 1.4000e+000	-9.1610e+000	 6.6725e-003	 9.9333e-001	 2.2688e-001	 7.7312e-001	 1.0000e-010	 1.0000e-010	 9.3764e-003	 1.3959e+000	
- 1.5000e+000	-9.1670e+000	 6.2720e-003	 9.9373e-001	 2.1588e-001	 7.8412e-001	 1.0000e-010	 1.0000e-010	 9.4410e-003	 1.4958e+000	
- 1.6000e+000	-9.1724e+000	 5.9173e-003	 9.9408e-001	 2.0591e-001	 7.9409e-001	 1.0000e-010	 1.0000e-010	 9.4990e-003	 1.5958e+000	
- 1.7000e+000	-9.1772e+000	 5.6010e-003	 9.9440e-001	 1.9683e-001	 8.0317e-001	 1.0000e-010	 1.0000e-010	 9.5514e-003	 1.6958e+000	
- 1.8000e+000	-9.1816e+000	 5.3170e-003	 9.9468e-001	 1.8852e-001	 8.1148e-001	 1.0000e-010	 1.0000e-010	 9.5989e-003	 1.7957e+000	
- 1.9000e+000	-9.1856e+000	 5.0606e-003	 9.9494e-001	 1.8089e-001	 8.1911e-001	 1.0000e-010	 1.0000e-010	 9.6422e-003	 1.8957e+000	
- 2.0000e+000	-9.1892e+000	 4.8280e-003	 9.9517e-001	 1.7386e-001	 8.2614e-001	 1.0000e-010	 1.0000e-010	 9.6818e-003	 1.9957e+000	
- 2.1000e+000	-9.1926e+000	 4.6159e-003	 9.9538e-001	 1.6736e-001	 8.3264e-001	 1.0000e-010	 1.0000e-010	 9.7182e-003	 2.0957e+000	
- 2.2000e+000	-9.1957e+000	 4.4218e-003	 9.9558e-001	 1.6133e-001	 8.3867e-001	 1.0000e-010	 1.0000e-010	 9.7518e-003	 2.1956e+000	
- 2.3000e+000	-9.1985e+000	 4.2435e-003	 9.9576e-001	 1.5573e-001	 8.4427e-001	 1.0000e-010	 1.0000e-010	 9.7829e-003	 2.2956e+000	
- 2.4000e+000	-9.2012e+000	 4.0790e-003	 9.9592e-001	 1.5050e-001	 8.4950e-001	 1.0000e-010	 1.0000e-010	 9.8117e-003	 2.3956e+000	
- 2.5000e+000	-9.2036e+000	 3.9269e-003	 9.9607e-001	 1.4561e-001	 8.5439e-001	 1.0000e-010	 1.0000e-010	 9.8385e-003	 2.4956e+000	
- 2.6000e+000	-9.2059e+000	 3.7858e-003	 9.9621e-001	 1.4103e-001	 8.5897e-001	 1.0000e-010	 1.0000e-010	 9.8636e-003	 2.5956e+000	
- 2.7000e+000	-9.2080e+000	 3.6545e-003	 9.9635e-001	 1.3674e-001	 8.6326e-001	 1.0000e-010	 1.0000e-010	 9.8870e-003	 2.6956e+000	
- 2.8000e+000	-9.2100e+000	 3.5320e-003	 9.9647e-001	 1.3269e-001	 8.6731e-001	 1.0000e-010	 1.0000e-010	 9.9089e-003	 2.7955e+000	
- 2.9000e+000	-9.2119e+000	 3.4175e-003	 9.9658e-001	 1.2889e-001	 8.7111e-001	 1.0000e-010	 1.0000e-010	 9.9295e-003	 2.8955e+000	
- 3.0000e+000	-9.2137e+000	 3.3103e-003	 9.9669e-001	 1.2529e-001	 8.7471e-001	 1.0000e-010	 1.0000e-010	 9.9489e-003	 2.9955e+000	
- 3.1000e+000	-9.2153e+000	 3.2096e-003	 9.9679e-001	 1.2189e-001	 8.7811e-001	 1.0000e-010	 1.0000e-010	 9.9672e-003	 3.0955e+000	
- 3.2000e+000	-9.2169e+000	 3.1148e-003	 9.9689e-001	 1.1867e-001	 8.8133e-001	 1.0000e-010	 1.0000e-010	 9.9845e-003	 3.1955e+000	
- 3.3000e+000	-9.2184e+000	 3.0255e-003	 9.9697e-001	 1.1562e-001	 8.8438e-001	 1.0000e-010	 1.0000e-010	 1.0001e-002	 3.2955e+000	
- 3.4000e+000	-9.2198e+000	 2.9412e-003	 9.9706e-001	 1.1272e-001	 8.8728e-001	 1.0000e-010	 1.0000e-010	 1.0016e-002	 3.3955e+000	
- 3.5000e+000	-9.2211e+000	 2.8615e-003	 9.9714e-001	 1.0996e-001	 8.9004e-001	 1.0000e-010	 1.0000e-010	 1.0031e-002	 3.4955e+000	
- 3.6000e+000	-9.2223e+000	 2.7860e-003	 9.9721e-001	 1.0734e-001	 8.9266e-001	 1.0000e-010	 1.0000e-010	 1.0045e-002	 3.5955e+000	
- 3.7000e+000	-9.2235e+000	 2.7144e-003	 9.9729e-001	 1.0483e-001	 8.9517e-001	 1.0000e-010	 1.0000e-010	 1.0058e-002	 3.6954e+000	
- 3.8000e+000	-9.2247e+000	 2.6464e-003	 9.9735e-001	 1.0245e-001	 8.9755e-001	 1.0000e-010	 1.0000e-010	 1.0071e-002	 3.7954e+000	
- 3.9000e+000	-9.2258e+000	 2.5817e-003	 9.9742e-001	 1.0016e-001	 8.9984e-001	 1.0000e-010	 1.0000e-010	 1.0083e-002	 3.8954e+000	
- 4.0000e+000	-9.2268e+000	 2.5201e-003	 9.9748e-001	 9.7983e-002	 9.0202e-001	 1.0000e-010	 1.0000e-010	 1.0094e-002	 3.9954e+000	
- 4.1000e+000	-9.2278e+000	 2.4614e-003	 9.9754e-001	 9.5894e-002	 9.0411e-001	 1.0000e-010	 1.0000e-010	 1.0105e-002	 4.0954e+000	
- 4.2000e+000	-9.2287e+000	 2.4054e-003	 9.9759e-001	 9.3893e-002	 9.0611e-001	 1.0000e-010	 1.0000e-010	 1.0116e-002	 4.1954e+000	
- 4.3000e+000	-9.2296e+000	 2.3518e-003	 9.9765e-001	 9.1974e-002	 9.0803e-001	 1.0000e-010	 1.0000e-010	 1.0126e-002	 4.2954e+000	
- 4.4000e+000	-9.2305e+000	 2.3006e-003	 9.9770e-001	 9.0132e-002	 9.0987e-001	 1.0000e-010	 1.0000e-010	 1.0135e-002	 4.3954e+000	
- 4.5000e+000	-9.2313e+000	 2.2516e-003	 9.9775e-001	 8.8362e-002	 9.1164e-001	 1.0000e-010	 1.0000e-010	 1.0145e-002	 4.4954e+000	
- 4.6000e+000	-9.2321e+000	 2.2047e-003	 9.9780e-001	 8.6660e-002	 9.1334e-001	 1.0000e-010	 1.0000e-010	 1.0154e-002	 4.5954e+000	
- 4.7000e+000	-9.2329e+000	 2.1596e-003	 9.9784e-001	 8.5023e-002	 9.1498e-001	 1.0000e-010	 1.0000e-010	 1.0162e-002	 4.6954e+000	
- 4.8000e+000	-9.2336e+000	 2.1164e-003	 9.9788e-001	 8.3447e-002	 9.1655e-001	 1.0000e-010	 1.0000e-010	 1.0170e-002	 4.7954e+000	
- 4.9000e+000	-9.2344e+000	 2.0748e-003	 9.9793e-001	 8.1929e-002	 9.1807e-001	 1.0000e-010	 1.0000e-010	 1.0178e-002	 4.8954e+000	
- 5.0000e+000	-9.2350e+000	 2.0349e-003	 9.9797e-001	 8.0464e-002	 9.1954e-001	 1.0000e-010	 1.0000e-010	 1.0186e-002	 4.9954e+000	
- 5.1000e+000	-9.2357e+000	 1.9965e-003	 9.9800e-001	 7.9051e-002	 9.2095e-001	 1.0000e-010	 1.0000e-010	 1.0193e-002	 5.0954e+000	
- 5.2000e+000	-9.2363e+000	 1.9595e-003	 9.9804e-001	 7.7687e-002	 9.2231e-001	 1.0000e-010	 1.0000e-010	 1.0200e-002	 5.1954e+000	
- 5.3000e+000	-9.2369e+000	 1.9238e-003	 9.9808e-001	 7.6370e-002	 9.2363e-001	 1.0000e-010	 1.0000e-010	 1.0207e-002	 5.2954e+000	
- 5.4000e+000	-9.2375e+000	 1.8895e-003	 9.9811e-001	 7.5096e-002	 9.2490e-001	 1.0000e-010	 1.0000e-010	 1.0214e-002	 5.3954e+000	
- 5.5000e+000	-9.2381e+000	 1.8563e-003	 9.9814e-001	 7.3864e-002	 9.2614e-001	 1.0000e-010	 1.0000e-010	 1.0220e-002	 5.4953e+000	
- 5.6000e+000	-9.2387e+000	 1.8243e-003	 9.9818e-001	 7.2672e-002	 9.2733e-001	 1.0000e-010	 1.0000e-010	 1.0226e-002	 5.5953e+000	
- 5.7000e+000	-9.2392e+000	 1.7934e-003	 9.9821e-001	 7.1518e-002	 9.2848e-001	 1.0000e-010	 1.0000e-010	 1.0232e-002	 5.6953e+000	
- 5.8000e+000	-9.2397e+000	 1.7635e-003	 9.9824e-001	 7.0400e-002	 9.2960e-001	 1.0000e-010	 1.0000e-010	 1.0238e-002	 5.7953e+000	
- 5.9000e+000	-9.2402e+000	 1.7345e-003	 9.9827e-001	 6.9317e-002	 9.3068e-001	 1.0000e-010	 1.0000e-010	 1.0243e-002	 5.8953e+000	
- 6.0000e+000	-9.2407e+000	 1.7066e-003	 9.9829e-001	 6.8266e-002	 9.3173e-001	 1.0000e-010	 1.0000e-010	 1.0249e-002	 5.9953e+000	
- 6.1000e+000	-9.2412e+000	 1.6795e-003	 9.9832e-001	 6.7247e-002	 9.3275e-001	 1.0000e-010	 1.0000e-010	 1.0254e-002	 6.0953e+000	
- 6.2000e+000	-9.2416e+000	 1.6532e-003	 9.9835e-001	 6.6258e-002	 9.3374e-001	 1.0000e-010	 1.0000e-010	 1.0259e-002	 6.1953e+000	
- 6.3000e+000	-9.2420e+000	 1.6278e-003	 9.9837e-001	 6.5297e-002	 9.3470e-001	 1.0000e-010	 1.0000e-010	 1.0264e-002	 6.2953e+000	
- 6.4000e+000	-9.2425e+000	 1.6031e-003	 9.9840e-001	 6.4364e-002	 9.3564e-001	 1.0000e-010	 1.0000e-010	 1.0269e-002	 6.3953e+000	
- 6.5000e+000	-9.2429e+000	 1.5792e-003	 9.9842e-001	 6.3457e-002	 9.3654e-001	 1.0000e-010	 1.0000e-010	 1.0274e-002	 6.4953e+000	
- 6.6000e+000	-9.2433e+000	 1.5560e-003	 9.9844e-001	 6.2576e-002	 9.3742e-001	 1.0000e-010	 1.0000e-010	 1.0278e-002	 6.5953e+000	
- 6.7000e+000	-9.2437e+000	 1.5334e-003	 9.9847e-001	 6.1718e-002	 9.3828e-001	 1.0000e-010	 1.0000e-010	 1.0282e-002	 6.6953e+000	
- 6.8000e+000	-9.2441e+000	 1.5115e-003	 9.9849e-001	 6.0884e-002	 9.3912e-001	 1.0000e-010	 1.0000e-010	 1.0287e-002	 6.7953e+000	
- 6.9000e+000	-9.2444e+000	 1.4902e-003	 9.9851e-001	 6.0073e-002	 9.3993e-001	 1.0000e-010	 1.0000e-010	 1.0291e-002	 6.8953e+000	
- 7.0000e+000	-9.2448e+000	 1.4695e-003	 9.9853e-001	 5.9282e-002	 9.4072e-001	 1.0000e-010	 1.0000e-010	 1.0295e-002	 6.9953e+000	
- 7.1000e+000	-9.2451e+000	 1.4494e-003	 9.9855e-001	 5.8512e-002	 9.4149e-001	 1.0000e-010	 1.0000e-010	 1.0299e-002	 7.0953e+000	
- 7.2000e+000	-9.2455e+000	 1.4298e-003	 9.9857e-001	 5.7762e-002	 9.4224e-001	 1.0000e-010	 1.0000e-010	 1.0303e-002	 7.1953e+000	
- 7.3000e+000	-9.2458e+000	 1.4108e-003	 9.9859e-001	 5.7031e-002	 9.4297e-001	 1.0000e-010	 1.0000e-010	 1.0306e-002	 7.2953e+000	
- 7.4000e+000	-9.2461e+000	 1.3922e-003	 9.9861e-001	 5.6318e-002	 9.4368e-001	 1.0000e-010	 1.0000e-010	 1.0310e-002	 7.3953e+000	
- 7.5000e+000	-9.2465e+000	 1.3741e-003	 9.9863e-001	 5.5623e-002	 9.4438e-001	 1.0000e-010	 1.0000e-010	 1.0314e-002	 7.4953e+000	
- 7.6000e+000	-9.2468e+000	 1.3565e-003	 9.9864e-001	 5.4944e-002	 9.4506e-001	 1.0000e-010	 1.0000e-010	 1.0317e-002	 7.5953e+000	
- 7.7000e+000	-9.2471e+000	 1.3393e-003	 9.9866e-001	 5.4282e-002	 9.4572e-001	 1.0000e-010	 1.0000e-010	 1.0320e-002	 7.6953e+000	
- 7.8000e+000	-9.2474e+000	 1.3226e-003	 9.9868e-001	 5.3636e-002	 9.4636e-001	 1.0000e-010	 1.0000e-010	 1.0324e-002	 7.7953e+000	
- 7.9000e+000	-9.2476e+000	 1.3063e-003	 9.9869e-001	 5.3005e-002	 9.4699e-001	 1.0000e-010	 1.0000e-010	 1.0327e-002	 7.8953e+000	
- 8.0000e+000	-9.2479e+000	 1.2903e-003	 9.9871e-001	 5.2389e-002	 9.4761e-001	 1.0000e-010	 1.0000e-010	 1.0330e-002	 7.9953e+000	
- 8.1000e+000	-9.2482e+000	 1.2748e-003	 9.9873e-001	 5.1787e-002	 9.4821e-001	 1.0000e-010	 1.0000e-010	 1.0333e-002	 8.0953e+000	
- 8.2000e+000	-9.2485e+000	 1.2596e-003	 9.9874e-001	 5.1199e-002	 9.4880e-001	 1.0000e-010	 1.0000e-010	 1.0336e-002	 8.1953e+000	
- 8.3000e+000	-9.2487e+000	 1.2448e-003	 9.9876e-001	 5.0623e-002	 9.4938e-001	 1.0000e-010	 1.0000e-010	 1.0339e-002	 8.2953e+000	
- 8.4000e+000	-9.2490e+000	 1.2303e-003	 9.9877e-001	 5.0061e-002	 9.4994e-001	 1.0000e-010	 1.0000e-010	 1.0342e-002	 8.3953e+000	
- 8.5000e+000	-9.2492e+000	 1.2162e-003	 9.9878e-001	 4.9511e-002	 9.5049e-001	 1.0000e-010	 1.0000e-010	 1.0345e-002	 8.4953e+000	
- 8.6000e+000	-9.2495e+000	 1.2024e-003	 9.9880e-001	 4.8973e-002	 9.5103e-001	 1.0000e-010	 1.0000e-010	 1.0347e-002	 8.5953e+000	
- 8.7000e+000	-9.2497e+000	 1.1889e-003	 9.9881e-001	 4.8447e-002	 9.5155e-001	 1.0000e-010	 1.0000e-010	 1.0350e-002	 8.6953e+000	
- 8.8000e+000	-9.2499e+000	 1.1757e-003	 9.9882e-001	 4.7931e-002	 9.5207e-001	 1.0000e-010	 1.0000e-010	 1.0353e-002	 8.7953e+000	
- 8.9000e+000	-9.2502e+000	 1.1628e-003	 9.9884e-001	 4.7427e-002	 9.5257e-001	 1.0000e-010	 1.0000e-010	 1.0355e-002	 8.8953e+000	
- 9.0000e+000	-9.2504e+000	 1.1501e-003	 9.9885e-001	 4.6933e-002	 9.5307e-001	 1.0000e-010	 1.0000e-010	 1.0358e-002	 8.9953e+000	
- 9.1000e+000	-9.2506e+000	 1.1378e-003	 9.9886e-001	 4.6449e-002	 9.5355e-001	 1.0000e-010	 1.0000e-010	 1.0360e-002	 9.0953e+000	
- 9.2000e+000	-9.2508e+000	 1.1257e-003	 9.9887e-001	 4.5975e-002	 9.5402e-001	 1.0000e-010	 1.0000e-010	 1.0363e-002	 9.1953e+000	
- 9.3000e+000	-9.2510e+000	 1.1138e-003	 9.9889e-001	 4.5511e-002	 9.5449e-001	 1.0000e-010	 1.0000e-010	 1.0365e-002	 9.2953e+000	
- 9.4000e+000	-9.2512e+000	 1.1022e-003	 9.9890e-001	 4.5056e-002	 9.5494e-001	 1.0000e-010	 1.0000e-010	 1.0367e-002	 9.3953e+000	
- 9.5000e+000	-9.2514e+000	 1.0909e-003	 9.9891e-001	 4.4610e-002	 9.5539e-001	 1.0000e-010	 1.0000e-010	 1.0369e-002	 9.4953e+000	
- 9.6000e+000	-9.2516e+000	 1.0797e-003	 9.9892e-001	 4.4173e-002	 9.5583e-001	 1.0000e-010	 1.0000e-010	 1.0372e-002	 9.5953e+000	
- 9.7000e+000	-9.2518e+000	 1.0688e-003	 9.9893e-001	 4.3744e-002	 9.5626e-001	 1.0000e-010	 1.0000e-010	 1.0374e-002	 9.6953e+000	
- 9.8000e+000	-9.2520e+000	 1.0582e-003	 9.9894e-001	 4.3324e-002	 9.5668e-001	 1.0000e-010	 1.0000e-010	 1.0376e-002	 9.7953e+000	
- 9.9000e+000	-9.2522e+000	 1.0477e-003	 9.9895e-001	 4.2911e-002	 9.5709e-001	 1.0000e-010	 1.0000e-010	 1.0378e-002	 9.8952e+000	
- 1.0000e+001	-9.2524e+000	 1.0374e-003	 9.9896e-001	 4.2507e-002	 9.5749e-001	 1.0000e-010	 1.0000e-010	 1.0380e-002	 9.9952e+000	
diff --git a/examples_pc/ex11.out b/examples_pc/ex11.out
deleted file mode 100644
index efb36a86..00000000
--- a/examples_pc/ex11.out
+++ /dev/null
@@ -1,214 +0,0 @@
-   Input file: ..\examples\ex11
-  Output file: ex11.out
-Database file: ..\database\phreeqc.dat
-
-------------------
-Reading data base.
-------------------
-
-	SOLUTION_MASTER_SPECIES
-	SOLUTION_SPECIES
-	PHASES
-	EXCHANGE_MASTER_SPECIES
-	EXCHANGE_SPECIES
-	SURFACE_MASTER_SPECIES
-	SURFACE_SPECIES
-	RATES
-	END
-------------------------------------
-Reading input data for simulation 1.
-------------------------------------
-
-	TITLE Example 11.--Transport and cation exchange.
-	SOLUTION 0  CaCl2
-	        units            mmol/kgw
-	        temp             25.0
-	        pH               7.0     charge
-	        pe               12.5    O2(g)   -0.68
-	        Ca               0.6
-	        Cl               1.2
-	SOLUTION 1-40  Initial solution for column
-	        units            mmol/kgw
-	        temp             25.0
-	        pH               7.0     charge
-	        pe               12.5    O2(g)   -0.68
-	        Na               1.0
-	        K                0.2
-	        N(5)             1.2
-	END
------
-TITLE
------
-
- Example 11.--Transport and cation exchange.
-
--------------------------------------------
-Beginning of initial solution calculations.
--------------------------------------------
-
-Initial solution 0.	CaCl2
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	Ca               6.000e-004  6.000e-004
-	Cl               1.200e-003  1.200e-003
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   6.995      Charge balance
-                                       pe  =  13.632      Equilibrium with O2(g)
-       Specific Conductance (uS/cm, 25 oC) = 155
-                          Density (g/cm3)  =   0.99710
-                               Volume (L)  =   1.00298
-                        Activity of water  =   1.000
-                           Ionic strength  =  1.800e-003
-                       Mass of water (kg)  =  1.000e+000
-                 Total alkalinity (eq/kg)  =  6.950e-020
-                    Total carbon (mol/kg)  =  0.000e+000
-                       Total CO2 (mol/kg)  =  0.000e+000
-                      Temperature (deg C)  =  25.00
-                  Electrical balance (eq)  =  4.519e-018
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
-                               Iterations  =   4
-                                  Total H  = 1.110124e+002
-                                  Total O  = 5.550675e+001
-
-----------------------------Distribution of species----------------------------
-
-                                               Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
-
-   H+             1.058e-007  1.012e-007    -6.976    -6.995    -0.019      0.00
-   OH-            1.049e-007  1.000e-007    -6.979    -7.000    -0.021     -4.10
-   H2O            5.551e+001  1.000e+000     1.744    -0.000     0.000     18.07
-Ca           6.000e-004
-   Ca+2           6.000e-004  4.983e-004    -3.222    -3.302    -0.081    -18.10
-   CaOH+          8.569e-010  8.174e-010    -9.067    -9.088    -0.020     (0)  
-Cl           1.200e-003
-   Cl-            1.200e-003  1.144e-003    -2.921    -2.941    -0.021     18.08
-H(0)         0.000e+000
-   H2             0.000e+000  0.000e+000   -44.404   -44.404     0.000     28.61
-O(0)         5.351e-004
-   O2             2.675e-004  2.676e-004    -3.573    -3.572     0.000     30.40
-
-------------------------------Saturation indices-------------------------------
-
-	Phase               SI   log IAP   log K(298 K,   1 atm)
-
-	H2(g)           -41.30    -44.40   -3.10  H2
-	H2O(g)           -1.50     -0.00    1.50  H2O
-	O2(g)            -0.68     -3.57   -2.89  O2	 Pressure   0.2 atm, phi 1.000.
-
-
-Initial solution 1.	Initial solution for column
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	K                2.000e-004  2.000e-004
-	N(5)             1.200e-003  1.200e-003
-	Na               1.000e-003  1.000e-003
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   6.997      Charge balance
-                                       pe  =  13.630      Equilibrium with O2(g)
-       Specific Conductance (uS/cm, 25 oC) = 146
-                          Density (g/cm3)  =   0.99711
-                               Volume (L)  =   1.00301
-                        Activity of water  =   1.000
-                           Ionic strength  =  1.200e-003
-                       Mass of water (kg)  =  1.000e+000
-                 Total alkalinity (eq/kg)  = -9.247e-019
-                    Total carbon (mol/kg)  =  0.000e+000
-                       Total CO2 (mol/kg)  =  0.000e+000
-                      Temperature (deg C)  =  25.00
-                  Electrical balance (eq)  = -9.243e-017
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =   3
-                                  Total H  = 1.110124e+002
-                                  Total O  = 5.551035e+001
-
-----------------------------Distribution of species----------------------------
-
-                                               Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
-
-   H+             1.045e-007  1.007e-007    -6.981    -6.997    -0.016      0.00
-   OH-            1.045e-007  1.005e-007    -6.981    -6.998    -0.017     -4.10
-   H2O            5.551e+001  1.000e+000     1.744    -0.000     0.000     18.07
-H(0)         0.000e+000
-   H2             0.000e+000  0.000e+000   -44.404   -44.404     0.000     28.61
-K            2.000e-004
-   K+             2.000e-004  1.923e-004    -3.699    -3.716    -0.017      9.01
-N(5)         1.200e-003
-   NO3-           1.200e-003  1.154e-003    -2.921    -2.938    -0.017     29.53
-Na           1.000e-003
-   Na+            1.000e-003  9.621e-004    -3.000    -3.017    -0.017     -1.38
-   NaOH           9.666e-021  9.668e-021   -20.015   -20.015     0.000     (0)  
-O(0)         5.351e-004
-   O2             2.676e-004  2.676e-004    -3.573    -3.572     0.000     30.40
-
-------------------------------Saturation indices-------------------------------
-
-	Phase               SI   log IAP   log K(298 K,   1 atm)
-
-	H2(g)           -41.30    -44.40   -3.10  H2
-	H2O(g)           -1.50     -0.00    1.50  H2O
-	O2(g)            -0.68     -3.57   -2.89  O2	 Pressure   0.2 atm, phi 1.000.
-
-
-------------------
-End of simulation.
-------------------
-
-------------------------------------
-Reading input data for simulation 2.
-------------------------------------
-
-	EXCHANGE 1-40
-	        equilibrate 1
-	        X                0.0011
-	COPY cell 1 101
-	END
--------------------------------------------------------
-Beginning of initial exchange-composition calculations.
--------------------------------------------------------
-
-Exchange 1.	
-
-X               1.100e-003 mol
-
-	                               Equiv-    Equivalent      Log 
-	Species             Moles      alents      Fraction     Gamma
-
-	KX               5.507e-004  5.507e-004  5.006e-001    -0.017
-	NaX              5.493e-004  5.493e-004  4.994e-001    -0.017
-
-------------------
-End of simulation.
-------------------
-
-------------------------------------
-Reading input data for simulation 3.
-------------------------------------
-
-	ADVECTION
-	        cells           40
-	        shifts          100
-	        punch_cells     40
-	        punch_frequency 1
-	        print_cells     40
-	        print_frequency 20
-	PRINT
-	 reset false
-WARNING: Cell-lengths were read for 1 cells. Last value is used till cell 40.
-WARNING: Dispersivities were read for 1 cells. Last value is used till cell 40.
-SSQD for Cl after 2 Pore Volumes:   7.985703293728e-005 (mmol/L)^2 
--------------------------------
-End of Run after 6.718 Seconds.
--------------------------------
-
diff --git a/examples_pc/ex11adv.sel b/examples_pc/ex11adv.sel
deleted file mode 100644
index 4f2f16f6..00000000
--- a/examples_pc/ex11adv.sel
+++ /dev/null
@@ -1,101 +0,0 @@
-        step	          Na	          Cl	           K	          Ca	    Pore_vol	
-           1	 1.0000e-003	 0.0000e+000	 2.0000e-004	 0.0000e+000	 3.7500e-002	
-           2	 1.0000e-003	 0.0000e+000	 2.0000e-004	 0.0000e+000	 6.2500e-002	
-           3	 1.0000e-003	 0.0000e+000	 2.0000e-004	 0.0000e+000	 8.7500e-002	
-           4	 1.0000e-003	 0.0000e+000	 2.0000e-004	 0.0000e+000	 1.1250e-001	
-           5	 1.0000e-003	 0.0000e+000	 2.0000e-004	 0.0000e+000	 1.3750e-001	
-           6	 1.0000e-003	 0.0000e+000	 2.0000e-004	 0.0000e+000	 1.6250e-001	
-           7	 1.0000e-003	 0.0000e+000	 2.0000e-004	 0.0000e+000	 1.8750e-001	
-           8	 1.0000e-003	 0.0000e+000	 2.0000e-004	 0.0000e+000	 2.1250e-001	
-           9	 1.0000e-003	 0.0000e+000	 2.0000e-004	 0.0000e+000	 2.3750e-001	
-          10	 1.0000e-003	 0.0000e+000	 2.0000e-004	 0.0000e+000	 2.6250e-001	
-          11	 1.0000e-003	 0.0000e+000	 2.0000e-004	 0.0000e+000	 2.8750e-001	
-          12	 1.0000e-003	 0.0000e+000	 2.0000e-004	 0.0000e+000	 3.1250e-001	
-          13	 1.0000e-003	 0.0000e+000	 2.0000e-004	 0.0000e+000	 3.3750e-001	
-          14	 1.0000e-003	 0.0000e+000	 2.0000e-004	 0.0000e+000	 3.6250e-001	
-          15	 1.0000e-003	 0.0000e+000	 2.0000e-004	 0.0000e+000	 3.8750e-001	
-          16	 1.0000e-003	 0.0000e+000	 2.0000e-004	 0.0000e+000	 4.1250e-001	
-          17	 1.0000e-003	 0.0000e+000	 2.0000e-004	 0.0000e+000	 4.3750e-001	
-          18	 1.0000e-003	 0.0000e+000	 2.0000e-004	 0.0000e+000	 4.6250e-001	
-          19	 1.0000e-003	 0.0000e+000	 2.0000e-004	 0.0000e+000	 4.8750e-001	
-          20	 1.0000e-003	 0.0000e+000	 2.0000e-004	 0.0000e+000	 5.1250e-001	
-          21	 1.0000e-003	 0.0000e+000	 2.0000e-004	 0.0000e+000	 5.3750e-001	
-          22	 1.0000e-003	 0.0000e+000	 2.0000e-004	 0.0000e+000	 5.6250e-001	
-          23	 1.0000e-003	 0.0000e+000	 2.0000e-004	 0.0000e+000	 5.8750e-001	
-          24	 1.0000e-003	 0.0000e+000	 2.0000e-004	 0.0000e+000	 6.1250e-001	
-          25	 1.0000e-003	 0.0000e+000	 2.0000e-004	 0.0000e+000	 6.3750e-001	
-          26	 1.0000e-003	 0.0000e+000	 2.0000e-004	 0.0000e+000	 6.6250e-001	
-          27	 1.0000e-003	 0.0000e+000	 2.0000e-004	 0.0000e+000	 6.8750e-001	
-          28	 1.0000e-003	 0.0000e+000	 2.0000e-004	 0.0000e+000	 7.1250e-001	
-          29	 1.0000e-003	 0.0000e+000	 2.0000e-004	 0.0000e+000	 7.3750e-001	
-          30	 1.0000e-003	 0.0000e+000	 2.0000e-004	 0.0000e+000	 7.6250e-001	
-          31	 1.0000e-003	 0.0000e+000	 2.0000e-004	 0.0000e+000	 7.8750e-001	
-          32	 1.0000e-003	 0.0000e+000	 2.0000e-004	 0.0000e+000	 8.1250e-001	
-          33	 1.0000e-003	 0.0000e+000	 2.0000e-004	 0.0000e+000	 8.3750e-001	
-          34	 1.0000e-003	 0.0000e+000	 2.0000e-004	 0.0000e+000	 8.6250e-001	
-          35	 1.0000e-003	 0.0000e+000	 2.0000e-004	 0.0000e+000	 8.8750e-001	
-          36	 1.0000e-003	 0.0000e+000	 2.0000e-004	 0.0000e+000	 9.1250e-001	
-          37	 1.0000e-003	 0.0000e+000	 2.0000e-004	 0.0000e+000	 9.3750e-001	
-          38	 1.0000e-003	 0.0000e+000	 2.0000e-004	 0.0000e+000	 9.6250e-001	
-          39	 1.0000e-003	 0.0000e+000	 2.0000e-004	 0.0000e+000	 9.8750e-001	
-          40	 1.0000e-003	 1.2000e-003	 2.0000e-004	 0.0000e+000	 1.0125e+000	
-          41	 1.0000e-003	 1.2000e-003	 2.0000e-004	 0.0000e+000	 1.0375e+000	
-          42	 1.0000e-003	 1.2000e-003	 2.0000e-004	 0.0000e+000	 1.0625e+000	
-          43	 1.0000e-003	 1.2000e-003	 2.0000e-004	 0.0000e+000	 1.0875e+000	
-          44	 1.0000e-003	 1.2000e-003	 2.0000e-004	 0.0000e+000	 1.1125e+000	
-          45	 1.0000e-003	 1.2000e-003	 2.0000e-004	 0.0000e+000	 1.1375e+000	
-          46	 1.0000e-003	 1.2000e-003	 2.0000e-004	 0.0000e+000	 1.1625e+000	
-          47	 1.0000e-003	 1.2000e-003	 2.0000e-004	 0.0000e+000	 1.1875e+000	
-          48	 1.0000e-003	 1.2000e-003	 2.0000e-004	 0.0000e+000	 1.2125e+000	
-          49	 1.0000e-003	 1.2000e-003	 2.0000e-004	 0.0000e+000	 1.2375e+000	
-          50	 1.0000e-003	 1.2000e-003	 2.0000e-004	 0.0000e+000	 1.2625e+000	
-          51	 1.0000e-003	 1.2000e-003	 2.0000e-004	 0.0000e+000	 1.2875e+000	
-          52	 1.0000e-003	 1.2000e-003	 2.0000e-004	 0.0000e+000	 1.3125e+000	
-          53	 1.0000e-003	 1.2000e-003	 2.0000e-004	 0.0000e+000	 1.3375e+000	
-          54	 9.9998e-004	 1.2000e-003	 2.0002e-004	 0.0000e+000	 1.3625e+000	
-          55	 9.9993e-004	 1.2000e-003	 2.0007e-004	 0.0000e+000	 1.3875e+000	
-          56	 9.9969e-004	 1.2000e-003	 2.0031e-004	 0.0000e+000	 1.4125e+000	
-          57	 9.9860e-004	 1.2000e-003	 2.0140e-004	 0.0000e+000	 1.4375e+000	
-          58	 9.9376e-004	 1.2000e-003	 2.0624e-004	 0.0000e+000	 1.4625e+000	
-          59	 9.7266e-004	 1.2000e-003	 2.2734e-004	 0.0000e+000	 1.4875e+000	
-          60	 8.8947e-004	 1.2000e-003	 3.1053e-004	 0.0000e+000	 1.5125e+000	
-          61	 6.5396e-004	 1.2000e-003	 5.4604e-004	 0.0000e+000	 1.5375e+000	
-          62	 3.1876e-004	 1.2000e-003	 8.8124e-004	 0.0000e+000	 1.5625e+000	
-          63	 1.0663e-004	 1.2000e-003	 1.0934e-003	 0.0000e+000	 1.5875e+000	
-          64	 2.9829e-005	 1.2000e-003	 1.1702e-003	 0.0000e+000	 1.6125e+000	
-          65	 7.8763e-006	 1.2000e-003	 1.1921e-003	 1.2216e-027	 1.6375e+000	
-          66	 2.0460e-006	 1.2000e-003	 1.1980e-003	 1.8112e-025	 1.6625e+000	
-          67	 5.2878e-007	 1.2000e-003	 1.1995e-003	 2.6557e-023	 1.6875e+000	
-          68	 1.3629e-007	 1.2000e-003	 1.1999e-003	 3.9376e-021	 1.7125e+000	
-          69	 3.5021e-008	 1.2000e-003	 1.2000e-003	 5.8912e-019	 1.7375e+000	
-          70	 8.9558e-009	 1.2000e-003	 1.2000e-003	 8.8181e-017	 1.7625e+000	
-          71	 2.2719e-009	 1.2000e-003	 1.2000e-003	 1.3080e-014	 1.7875e+000	
-          72	 5.6835e-010	 1.2000e-003	 1.2000e-003	 1.9126e-012	 1.8125e+000	
-          73	 1.3869e-010	 1.2000e-003	 1.2000e-003	 2.7576e-010	 1.8375e+000	
-          74	 3.2281e-011	 1.2000e-003	 1.1999e-003	 3.9374e-008	 1.8625e+000	
-          75	 6.7673e-012	 1.2000e-003	 1.1890e-003	 5.4946e-006	 1.8875e+000	
-          76	 8.0510e-013	 1.2000e-003	 7.0494e-004	 2.4753e-004	 1.9125e+000	
-          77	 2.1968e-014	 1.2000e-003	 9.6078e-005	 5.5196e-004	 1.9375e+000	
-          78	 4.1771e-016	 1.2000e-003	 9.1268e-006	 5.9544e-004	 1.9625e+000	
-          79	 7.6748e-018	 1.2000e-003	 8.3782e-007	 5.9958e-004	 1.9875e+000	
-          80	 1.4057e-019	 1.2000e-003	 7.6671e-008	 5.9996e-004	 2.0125e+000	
-          81	 2.5740e-021	 1.2000e-003	 7.0147e-009	 6.0000e-004	 2.0375e+000	
-          82	 4.7052e-023	 1.2000e-003	 6.4179e-010	 6.0000e-004	 2.0625e+000	
-          83	 8.2642e-025	 1.2000e-003	 5.8721e-011	 6.0000e-004	 2.0875e+000	
-          84	 0.0000e+000	 1.2000e-003	 5.3731e-012	 6.0000e-004	 2.1125e+000	
-          85	 0.0000e+000	 1.2000e-003	 4.9168e-013	 6.0000e-004	 2.1375e+000	
-          86	 0.0000e+000	 1.2000e-003	 4.4995e-014	 6.0000e-004	 2.1625e+000	
-          87	 0.0000e+000	 1.2000e-003	 4.1178e-015	 6.0000e-004	 2.1875e+000	
-          88	 0.0000e+000	 1.2000e-003	 3.7688e-016	 6.0000e-004	 2.2125e+000	
-          89	 0.0000e+000	 1.2000e-003	 3.4497e-017	 6.0000e-004	 2.2375e+000	
-          90	 0.0000e+000	 1.2000e-003	 3.1579e-018	 6.0000e-004	 2.2625e+000	
-          91	 0.0000e+000	 1.2000e-003	 2.8916e-019	 6.0000e-004	 2.2875e+000	
-          92	 0.0000e+000	 1.2000e-003	 2.6481e-020	 6.0000e-004	 2.3125e+000	
-          93	 0.0000e+000	 1.2000e-003	 2.4260e-021	 6.0000e-004	 2.3375e+000	
-          94	 0.0000e+000	 1.2000e-003	 2.2286e-022	 6.0000e-004	 2.3625e+000	
-          95	 0.0000e+000	 1.2000e-003	 2.0929e-023	 6.0000e-004	 2.3875e+000	
-          96	 0.0000e+000	 1.2000e-003	 1.9254e-024	 6.0000e-004	 2.4125e+000	
-          97	 0.0000e+000	 1.2000e-003	 1.5833e-025	 6.0000e-004	 2.4375e+000	
-          98	 0.0000e+000	 1.2000e-003	 0.0000e+000	 6.0000e-004	 2.4625e+000	
-          99	 0.0000e+000	 1.2000e-003	 0.0000e+000	 6.0000e-004	 2.4875e+000	
-         100	 0.0000e+000	 1.2000e-003	 0.0000e+000	 6.0000e-004	 2.5125e+000	
diff --git a/examples_pc/ex11trn.sel b/examples_pc/ex11trn.sel
deleted file mode 100644
index 0dcee7f2..00000000
--- a/examples_pc/ex11trn.sel
+++ /dev/null
@@ -1,102 +0,0 @@
-                step	                  Na	                  Cl	                   K	                  Ca	            Pore_vol	
-                   0	 1.000000000001e-003	 0.000000000000e+000	 2.000000000001e-004	 0.000000000000e+000	 1.250000000000e-002	
-                   1	 1.000000000001e-003	 0.000000000000e+000	 2.000000000001e-004	 0.000000000000e+000	 3.750000000000e-002	
-                   2	 1.000000000001e-003	 0.000000000000e+000	 2.000000000001e-004	 0.000000000000e+000	 6.250000000000e-002	
-                   3	 1.000000000001e-003	 0.000000000000e+000	 2.000000000001e-004	 0.000000000000e+000	 8.750000000000e-002	
-                   4	 1.000000000001e-003	 0.000000000000e+000	 2.000000000001e-004	 0.000000000000e+000	 1.125000000000e-001	
-                   5	 1.000000000001e-003	 0.000000000000e+000	 2.000000000001e-004	 0.000000000000e+000	 1.375000000000e-001	
-                   6	 1.000000000001e-003	 0.000000000000e+000	 2.000000000001e-004	 0.000000000000e+000	 1.625000000000e-001	
-                   7	 1.000000000001e-003	 0.000000000000e+000	 2.000000000001e-004	 0.000000000000e+000	 1.875000000000e-001	
-                   8	 1.000000000001e-003	 3.099695935216e-022	 2.000000000001e-004	 0.000000000000e+000	 2.125000000000e-001	
-                   9	 1.000000000001e-003	 1.500932742251e-017	 2.000000000001e-004	 0.000000000000e+000	 2.375000000000e-001	
-                  10	 1.000000000001e-003	 6.337810922006e-015	 2.000000000001e-004	 0.000000000000e+000	 2.625000000000e-001	
-                  11	 1.000000000001e-003	 4.494806192987e-013	 2.000000000001e-004	 0.000000000000e+000	 2.875000000000e-001	
-                  12	 1.000000000001e-003	 1.148716183077e-011	 2.000000000001e-004	 0.000000000000e+000	 3.125000000000e-001	
-                  13	 1.000000000001e-003	 1.502206811162e-010	 2.000000000001e-004	 0.000000000000e+000	 3.375000000000e-001	
-                  14	 1.000000000001e-003	 1.222542811929e-009	 2.000000000001e-004	 0.000000000000e+000	 3.625000000000e-001	
-                  15	 1.000000000001e-003	 6.992469583308e-009	 2.000000000001e-004	 0.000000000000e+000	 3.875000000000e-001	
-                  16	 1.000000000001e-003	 3.048043440204e-008	 2.000000000001e-004	 0.000000000000e+000	 4.125000000000e-001	
-                  17	 1.000000000001e-003	 1.071736884873e-007	 2.000000000001e-004	 0.000000000000e+000	 4.375000000000e-001	
-                  18	 1.000000000000e-003	 3.167880505853e-007	 2.000000000002e-004	 0.000000000000e+000	 4.625000000000e-001	
-                  19	 1.000000000000e-003	 8.119152403754e-007	 2.000000000007e-004	 0.000000000000e+000	 4.875000000000e-001	
-                  20	 9.999999999972e-004	 1.847753783998e-006	 2.000000000035e-004	 0.000000000000e+000	 5.125000000000e-001	
-                  21	 9.999999999830e-004	 3.804229075472e-006	 2.000000000176e-004	 0.000000000000e+000	 5.375000000000e-001	
-                  22	 9.999999999208e-004	 7.191769366241e-006	 2.000000000797e-004	 0.000000000000e+000	 5.625000000000e-001	
-                  23	 9.999999996781e-004	 1.263506022269e-005	 2.000000003223e-004	 0.000000000000e+000	 5.875000000000e-001	
-                  24	 9.999999988273e-004	 2.083413717052e-005	 2.000000011729e-004	 0.000000000000e+000	 6.125000000000e-001	
-                  25	 9.999999961122e-004	 3.250742767477e-005	 2.000000038878e-004	 0.000000000000e+000	 6.375000000000e-001	
-                  26	 9.999999881427e-004	 4.832522920501e-005	 2.000000118569e-004	 0.000000000000e+000	 6.625000000000e-001	
-                  27	 9.999999664319e-004	 6.884373211786e-005	 2.000000335672e-004	 0.000000000000e+000	 6.875000000000e-001	
-                  28	 9.999999111043e-004	 9.444901160170e-005	 2.000000888942e-004	 0.000000000000e+000	 7.125000000000e-001	
-                  29	 9.999997782999e-004	 1.253179893804e-004	 2.000002216979e-004	 0.000000000000e+000	 7.375000000000e-001	
-                  30	 9.999994762263e-004	 1.614000573128e-004	 2.000005237707e-004	 0.000000000000e+000	 7.625000000000e-001	
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-                  42	 9.990188398101e-004	 7.791348087954e-004	 2.009811601725e-004	 0.000000000000e+000	 1.062500000000e+000	
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-                  46	 9.938979448316e-004	 9.407133877474e-004	 2.061020551473e-004	 0.000000000000e+000	 1.162500000000e+000	
-                  47	 9.906693148669e-004	 9.729407531490e-004	 2.093306851112e-004	 0.000000000000e+000	 1.187500000000e+000	
-                  48	 9.859023902705e-004	 1.002007055045e-003	 2.140976097070e-004	 0.000000000000e+000	 1.212500000000e+000	
-                  49	 9.789581361193e-004	 1.028053705196e-003	 2.210418638576e-004	 0.000000000000e+000	 1.237500000000e+000	
-                  50	 9.689960048222e-004	 1.051253532900e-003	 2.310039951541e-004	 0.000000000000e+000	 1.262500000000e+000	
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-                  52	 9.356347670748e-004	 1.089900980030e-003	 2.643652329006e-004	 0.000000000000e+000	 1.312500000000e+000	
-                  53	 9.097384638197e-004	 1.105766147279e-003	 2.902615361554e-004	 0.000000000000e+000	 1.337500000000e+000	
-                  54	 8.761960899943e-004	 1.119606249492e-003	 3.238039099805e-004	 0.000000000000e+000	 1.362500000000e+000	
-                  55	 8.344533301387e-004	 1.131625845338e-003	 3.655466698358e-004	 0.000000000000e+000	 1.387500000000e+000	
-                  56	 7.847919650465e-004	 1.142020362045e-003	 4.152080349277e-004	 0.000000000000e+000	 1.412500000000e+000	
-                  57	 7.284538372957e-004	 1.150973656035e-003	 4.715461626783e-004	 3.527692741319e-028	 1.437500000000e+000	
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-                  59	 6.042301758585e-004	 1.165225432016e-003	 5.957698241152e-004	 2.111264373326e-024	 1.487500000000e+000	
-                  60	 5.410707042909e-004	 1.170823053923e-003	 6.589292956826e-004	 9.153155082440e-023	 1.512500000000e+000	
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-                  67	 2.026802660672e-004	 1.191965263409e-003	 9.973197310975e-004	 1.404108201922e-012	 1.687500000000e+000	
-                  68	 1.723175379747e-004	 1.193368249524e-003	 1.027682402579e-003	 2.970943171749e-011	 1.712500000000e+000	
-                  69	 1.456986526359e-004	 1.194535490348e-003	 1.054300174199e-003	 5.865691823966e-010	 1.737500000000e+000	
-                  70	 1.223834694918e-004	 1.195504582883e-003	 1.077593516921e-003	 1.150677987014e-008	 1.762500000000e+000	
-                  71	 1.019262303177e-004	 1.196307568530e-003	 1.097657241054e-003	 2.082643003519e-007	 1.787500000000e+000	
-                  72	 8.381480436881e-005	 1.196971656898e-003	 1.109525476374e-003	 3.329859614993e-006	 1.812500000000e+000	
-                  73	 6.668225222801e-005	 1.197519877321e-003	 1.024937206827e-003	 5.419027046048e-005	 1.837500000000e+000	
-                  74	 5.053198367582e-005	 1.197971659937e-003	 7.350507107303e-004	 2.072086527883e-004	 1.862500000000e+000	
-                  75	 3.879701357350e-005	 1.198343349752e-003	 5.356918142845e-004	 3.127555860648e-004	 1.887500000000e+000	
-                  76	 3.007678322670e-005	 1.198648658204e-003	 4.021188008103e-004	 3.839022079768e-004	 1.912500000000e+000	
-                  77	 2.344463549430e-005	 1.198899057198e-003	 3.068522371389e-004	 4.348515636799e-004	 1.937500000000e+000	
-                  78	 1.834047972256e-005	 1.199104120993e-003	 2.366187847907e-004	 4.725203677407e-004	 1.962500000000e+000	
-                  79	 1.438416333535e-005	 1.199271821252e-003	 1.838015689043e-004	 5.009071338781e-004	 1.987500000000e+000	
-                  80	 1.130287552711e-005	 1.199408780437e-003	 1.435541337109e-004	 5.225714953794e-004	 2.012500000000e+000	
-                  81	 8.894854153711e-006	 1.199520488471e-003	 1.125953626036e-004	 5.392548916201e-004	 2.037500000000e+000	
-                  82	 7.008145850465e-006	 1.199611487222e-003	 8.861328634960e-005	 5.521892838990e-004	 2.062500000000e+000	
-                  83	 5.526939767580e-006	 1.199685527005e-003	 6.993373976949e-005	 5.622696602307e-004	 2.087500000000e+000	
-                  84	 4.362237388404e-006	 1.199745698858e-003	 5.532050326425e-005	 5.701586296731e-004	 2.112500000000e+000	
-                  85	 3.445231625382e-006	 1.199794545990e-003	 4.384740221976e-005	 5.763536830769e-004	 2.137500000000e+000	
-                  86	 2.722483623308e-006	 1.199834157394e-003	 3.481279240958e-005	 5.812323619832e-004	 2.162500000000e+000	
-                  87	 2.152343733976e-006	 1.199866246232e-003	 2.768046311915e-005	 5.850835965731e-004	 2.187500000000e+000	
-                  88	 1.702259901847e-006	 1.199892215323e-003	 2.203774543333e-005	 5.881299973322e-004	 2.212500000000e+000	
-                  89	 1.346733078473e-006	 1.199913211686e-003	 1.756522033457e-005	 5.905440232933e-004	 2.237500000000e+000	
-                  90	 1.065752199178e-006	 1.199930171882e-003	 1.401446577099e-005	 5.924598910148e-004	 2.262500000000e+000	
-                  91	 8.435890596762e-007	 1.199943859609e-003	 1.119149962938e-005	 5.939824556553e-004	 2.287500000000e+000	
-                  92	 6.678659093891e-007	 1.199954896813e-003	 8.944331671077e-006	 5.951939012097e-004	 2.312500000000e+000	
-                  93	 5.288312745244e-007	 1.199963789378e-003	 7.153523666312e-006	 5.961588225295e-004	 2.337500000000e+000	
-                  94	 4.187957413792e-007	 1.199970948301e-003	 5.724978919780e-006	 5.969281126694e-004	 2.362500000000e+000	
-                  95	 3.316912255868e-007	 1.199976707113e-003	 4.584400973310e-006	 5.975419539005e-004	 2.387500000000e+000	
-                  96	 2.627259549300e-007	 1.199981336185e-003	 3.673012860394e-006	 5.980321305923e-004	 2.412500000000e+000	
-                  97	 2.081138873747e-007	 1.199985054462e-003	 2.944235323438e-006	 5.984238253946e-004	 2.437500000000e+000	
-                  98	 1.648621779638e-007	 1.199988039067e-003	 2.361099156253e-006	 5.987370193329e-004	 2.462500000000e+000	
-                  99	 1.306040218440e-007	 1.199990433149e-003	 1.894222603352e-006	 5.989875866874e-004	 2.487500000000e+000	
-                 100	 1.034670378514e-007	 1.199992352295e-003	 1.520225735430e-006	 5.991881536133e-004	 2.512500000000e+000	
diff --git a/examples_pc/ex12.out b/examples_pc/ex12.out
deleted file mode 100644
index f2125598..00000000
--- a/examples_pc/ex12.out
+++ /dev/null
@@ -1,58 +0,0 @@
-   Input file: ..\examples\ex12
-  Output file: ex12.out
-Database file: ..\database\phreeqc.dat
-
-------------------
-Reading data base.
-------------------
-
-	SOLUTION_MASTER_SPECIES
-	SOLUTION_SPECIES
-	PHASES
-	EXCHANGE_MASTER_SPECIES
-	EXCHANGE_SPECIES
-	SURFACE_MASTER_SPECIES
-	SURFACE_SPECIES
-	RATES
-	END
-------------------------------------
-Reading input data for simulation 1.
-------------------------------------
-
-	TITLE Example 12.--Advective and diffusive transport of heat and solutes.
-	      Two different boundary conditions at column ends.
-	      After diffusion temperature should equal Na-conc in mmol/l.
-	SOLUTION 0   24.0 mM KNO3
-	    units mol/kgw
-	    temp  0     # Incoming solution 0C
-	    pH    7.0
-	    pe   12.0   O2(g) -0.67
-	    K    24.e-3
-	    N(5) 24.e-3
-	SOLUTION 1-60   0.001 mM KCl
-	    units mol/kgw
-	    temp 25    # Column is at 25C
-	    pH   7.0
-	    pe  12.0   O2(g) -0.67
-	    K    1e-6
-	    Cl   1e-6
-	EXCHANGE_SPECIES
-	    Na+ + X- = NaX
-	    log_k       0.0
-	    gamma      4.0     0.075
-	    H+ + X- = HX
-	    log_k       -99.
-	    gamma      9.0     0.0
-	    K+ + X- = KX
-	    log_k       0.0
-	    gamma       3.5     0.015
-	EXCHANGE 1-60
-	    KX    0.048
-	PRINT
-	   reset   false
-WARNING: Cell-lengths were read for 1 cells. Last value is used till cell 60.
-WARNING: Dispersivities were read for 1 cells. Last value is used till cell 60.
--------------------------------
-End of Run after 2.971 Seconds.
--------------------------------
-
diff --git a/examples_pc/ex12.sel b/examples_pc/ex12.sel
deleted file mode 100644
index 390f190c..00000000
--- a/examples_pc/ex12.sel
+++ /dev/null
@@ -1,124 +0,0 @@
-              dist_x	                temp	             Na_mmol	              K_mmol	             Cl_mmol	
-                 -99	 2.400000000000e+001	 2.400000000000e+001	 0.000000000000e+000	 2.400000000000e+001	
-                 -99	 2.400000000000e+001	 2.400000000000e+001	 0.000000000000e+000	 2.400000000000e+001	
-                 -99	 2.400000000000e+001	 2.400000000000e+001	 0.000000000000e+000	 2.400000000000e+001	
-            0.166667	 0.000000000000e+000	 0.000000000000e+000	 2.400000000000e+001	 0.000000000000e+000	
-            0.499999	 0.000000000000e+000	 0.000000000000e+000	 2.400000000000e+001	 0.000000000000e+000	
-            0.833333	 0.000000000000e+000	 0.000000000000e+000	 2.400000000000e+001	 0.000000000000e+000	
-             1.16667	 0.000000000000e+000	 0.000000000000e+000	 2.400000000000e+001	 0.000000000000e+000	
-                 1.5	 0.000000000000e+000	 0.000000000000e+000	 2.400000000000e+001	 0.000000000000e+000	
-             1.83333	 0.000000000000e+000	 0.000000000000e+000	 2.400000000000e+001	 0.000000000000e+000	
-             2.16666	 0.000000000000e+000	 0.000000000000e+000	 2.400000000000e+001	 0.000000000000e+000	
-                 2.5	 0.000000000000e+000	 0.000000000000e+000	 2.400000000000e+001	 0.000000000000e+000	
-             2.83333	 0.000000000000e+000	 0.000000000000e+000	 2.400000000000e+001	 0.000000000000e+000	
-             3.16666	 0.000000000000e+000	 0.000000000000e+000	 2.400000000000e+001	 0.000000000000e+000	
-                 3.5	 0.000000000000e+000	 0.000000000000e+000	 2.400000000000e+001	 0.000000000000e+000	
-             3.83333	 0.000000000000e+000	 0.000000000000e+000	 2.400000000000e+001	 0.000000000000e+000	
-             4.16666	 0.000000000000e+000	 0.000000000000e+000	 2.400000000000e+001	 0.000000000000e+000	
-                 4.5	 0.000000000000e+000	 0.000000000000e+000	 2.400000000000e+001	 0.000000000000e+000	
-             4.83333	 0.000000000000e+000	 0.000000000000e+000	 2.400000000000e+001	 0.000000000000e+000	
-             5.16666	 0.000000000000e+000	 0.000000000000e+000	 2.400000000000e+001	 0.000000000000e+000	
-             5.49999	 0.000000000000e+000	 0.000000000000e+000	 2.400000000000e+001	 0.000000000000e+000	
-             5.83333	 0.000000000000e+000	 0.000000000000e+000	 2.400000000000e+001	 0.000000000000e+000	
-             6.16666	 0.000000000000e+000	 0.000000000000e+000	 2.400000000000e+001	 0.000000000000e+000	
-             6.49999	 0.000000000000e+000	 0.000000000000e+000	 2.400000000000e+001	 0.000000000000e+000	
-             6.83333	 0.000000000000e+000	 0.000000000000e+000	 2.400000000000e+001	 0.000000000000e+000	
-             7.16666	 0.000000000000e+000	 0.000000000000e+000	 2.400000000000e+001	 0.000000000000e+000	
-             7.49999	 0.000000000000e+000	 0.000000000000e+000	 2.400000000000e+001	 0.000000000000e+000	
-             7.83333	 0.000000000000e+000	 0.000000000000e+000	 2.400000000000e+001	 0.000000000000e+000	
-             8.16666	 0.000000000000e+000	 0.000000000000e+000	 2.400000000000e+001	 0.000000000000e+000	
-             8.49999	 0.000000000000e+000	 0.000000000000e+000	 2.400000000000e+001	 0.000000000000e+000	
-             8.83332	 0.000000000000e+000	 0.000000000000e+000	 2.400000000000e+001	 0.000000000000e+000	
-             9.16666	 0.000000000000e+000	 0.000000000000e+000	 2.400000000000e+001	 0.000000000000e+000	
-             9.49999	 0.000000000000e+000	 0.000000000000e+000	 2.400000000000e+001	 0.000000000000e+000	
-             9.83332	 0.000000000000e+000	 0.000000000000e+000	 2.400000000000e+001	 0.000000000000e+000	
-             10.1667	 0.000000000000e+000	 0.000000000000e+000	 2.400000000000e+001	 0.000000000000e+000	
-                10.5	 0.000000000000e+000	 0.000000000000e+000	 2.400000000000e+001	 0.000000000000e+000	
-             10.8333	 0.000000000000e+000	 0.000000000000e+000	 2.400000000000e+001	 0.000000000000e+000	
-             11.1667	 0.000000000000e+000	 0.000000000000e+000	 2.400000000000e+001	 0.000000000000e+000	
-                11.5	 0.000000000000e+000	 0.000000000000e+000	 2.400000000000e+001	 0.000000000000e+000	
-             11.8333	 0.000000000000e+000	 0.000000000000e+000	 2.400000000000e+001	 0.000000000000e+000	
-             12.1667	 0.000000000000e+000	 0.000000000000e+000	 2.400000000000e+001	 0.000000000000e+000	
-                12.5	 0.000000000000e+000	 0.000000000000e+000	 2.400000000000e+001	 0.000000000000e+000	
-             12.8333	 0.000000000000e+000	 0.000000000000e+000	 2.400000000000e+001	 0.000000000000e+000	
-             13.1667	 0.000000000000e+000	 0.000000000000e+000	 2.400000000000e+001	 0.000000000000e+000	
-                13.5	 0.000000000000e+000	 0.000000000000e+000	 2.400000000000e+001	 0.000000000000e+000	
-             13.8333	 0.000000000000e+000	 0.000000000000e+000	 2.400000000000e+001	 0.000000000000e+000	
-             14.1667	 0.000000000000e+000	 0.000000000000e+000	 2.400000000000e+001	 0.000000000000e+000	
-                14.5	 0.000000000000e+000	 0.000000000000e+000	 2.400000000000e+001	 0.000000000000e+000	
-             14.8333	 0.000000000000e+000	 0.000000000000e+000	 2.400000000000e+001	 0.000000000000e+000	
-             15.1667	 0.000000000000e+000	 0.000000000000e+000	 2.400000000000e+001	 0.000000000000e+000	
-                15.5	 0.000000000000e+000	 0.000000000000e+000	 2.400000000000e+001	 0.000000000000e+000	
-             15.8333	 0.000000000000e+000	 0.000000000000e+000	 2.400000000000e+001	 0.000000000000e+000	
-             16.1667	 0.000000000000e+000	 0.000000000000e+000	 2.400000000000e+001	 0.000000000000e+000	
-                16.5	 0.000000000000e+000	 0.000000000000e+000	 2.400000000000e+001	 0.000000000000e+000	
-             16.8333	 0.000000000000e+000	 0.000000000000e+000	 2.400000000000e+001	 0.000000000000e+000	
-             17.1666	 0.000000000000e+000	 0.000000000000e+000	 2.400000000000e+001	 0.000000000000e+000	
-                17.5	 0.000000000000e+000	 0.000000000000e+000	 2.400000000000e+001	 0.000000000000e+000	
-             17.8333	 0.000000000000e+000	 0.000000000000e+000	 2.400000000000e+001	 0.000000000000e+000	
-             18.1666	 0.000000000000e+000	 0.000000000000e+000	 2.400000000000e+001	 0.000000000000e+000	
-                18.5	 0.000000000000e+000	 0.000000000000e+000	 2.400000000000e+001	 0.000000000000e+000	
-             18.8333	 0.000000000000e+000	 0.000000000000e+000	 2.400000000000e+001	 0.000000000000e+000	
-             19.1666	 2.400000000000e+001	 2.400000000000e+001	 0.000000000000e+000	 2.400000000000e+001	
-                19.5	 2.400000000000e+001	 2.400000000000e+001	 0.000000000000e+000	 2.400000000000e+001	
-             19.8333	 2.400000000000e+001	 2.400000000000e+001	 0.000000000000e+000	 2.400000000000e+001	
-            0.166667	 2.173421535788e+001	 2.173403615953e+001	 2.265963837555e+000	 2.269804797032e+001	
-            0.499999	 1.732877881413e+001	 1.732819001087e+001	 6.671809981454e+000	 2.011807085411e+001	
-            0.833333	 1.328084086748e+001	 1.327978568452e+001	 1.072021430460e+001	 1.760856603201e+001	
-             1.16667	 9.764795286473e+000	 9.763307030562e+000	 1.423669295684e+001	 1.521227157403e+001	
-                 1.5	 6.876991640216e+000	 6.875215357889e+000	 1.712478462909e+001	 1.296595961048e+001	
-             1.83333	 4.633455928133e+000	 4.631602980036e+000	 1.936839700748e+001	 1.089879733960e+001	
-             2.16666	 2.983966658034e+000	 2.982242889554e+000	 2.101775709911e+001	 9.031344427758e+000	
-                 2.5	 1.835677067050e+000	 1.834226374329e+000	 2.216577361581e+001	 7.375229710892e+000	
-             2.83333	 1.078314727713e+000	 1.077198297055e+000	 2.292280169465e+001	 5.933476222831e+000	
-             3.16666	 6.047305557783e-001	 6.039382767761e-001	 2.339606171644e+001	 4.701379781811e+000	
-                 3.5	 3.237709470080e-001	 3.232490525503e-001	 2.367675094204e+001	 3.667800399947e+000	
-             3.83333	 1.655104664086e-001	 1.651896627897e-001	 2.383481033299e+001	 2.816701882840e+000	
-             4.16666	 8.080257204240e-002	 8.061777228930e-002	 2.391938222449e+001	 2.128773573943e+000	
-                 4.5	 3.768568646672e-002	 3.758557520054e-002	 2.396241442239e+001	 1.582986272151e+000	
-             4.83333	 1.679767756894e-002	 1.674652868007e-002	 2.398325346955e+001	 1.157966472261e+000	
-             5.16666	 7.158752063679e-003	 7.134045497620e-003	 2.399286595322e+001	 8.331126368287e-001	
-             5.49999	 2.918449214332e-003	 2.907143227833e-003	 2.399709285586e+001	 5.894176946317e-001	
-             5.83333	 1.138722696040e-003	 1.133812458916e-003	 2.399886618691e+001	 4.099979928610e-001	
-             6.16666	 4.254688736287e-004	 4.234417516094e-004	 2.399957655782e+001	 2.803568840115e-001	
-             6.49999	 1.523139982618e-004	 1.515173747096e-004	 2.399984848233e+001	 1.884293356558e-001	
-             6.83333	 5.227267557720e-005	 5.197429139395e-005	 2.399994802552e+001	 1.244625136568e-001	
-             7.16666	 1.720732480116e-005	 1.710067670520e-005	 2.399998289920e+001	 8.078763518345e-002	
-             7.49999	 5.436192373459e-006	 5.399779934586e-006	 2.399999460014e+001	 5.153271367641e-002	
-             7.83333	 1.649130959657e-006	 1.637243309840e-006	 2.399999836271e+001	 3.231654723603e-002	
-             8.16666	 4.806491381349e-007	 4.769346821472e-007	 2.399999952303e+001	 1.995365519780e-002	
-             8.49999	 1.346725366297e-007	 1.335606126723e-007	 2.399999986642e+001	 1.218958904147e-002	
-             8.83332	 3.634765898121e-008	 3.602791823423e-008	 2.399999996396e+001	 7.477287155023e-003	
-             9.16666	 9.688623034758e-009	 9.597779740065e-009	 2.399999999039e+001	 4.798487469932e-003	
-             9.49999	 3.521368975345e-009	 3.486220156105e-009	 2.399999999651e+001	 3.529761276500e-003	
-             9.83332	 5.266906600210e-009	 5.215746665698e-009	 2.399999999478e+001	 3.350250040814e-003	
-             10.1667	 1.826871464229e-008	 1.810246236093e-008	 2.399999998189e+001	 4.187235208024e-003	
-                10.5	 6.734356349056e-008	 6.676736130756e-008	 2.399999993322e+001	 6.195716013747e-003	
-             10.8333	 2.402639314420e-007	 2.383343344210e-007	 2.399999976165e+001	 9.768664012917e-003	
-             11.1667	 8.242843018529e-007	 8.180891038318e-007	 2.399999918189e+001	 1.557505013534e-002	
-                11.5	 2.716922549622e-006	 2.697877246438e-006	 2.399999730208e+001	 2.462264894634e-002	
-             11.8333	 8.598959192629e-006	 8.542946811720e-006	 2.399999145699e+001	 3.834165440468e-002	
-             12.1667	 2.611819663843e-005	 2.596074261954e-005	 2.399997403917e+001	 5.868305693641e-002	
-                12.5	 7.608967015818e-005	 7.566701713315e-005	 2.399992433285e+001	 8.822247450093e-002	
-             12.8333	 2.124941138159e-004	 2.114118443699e-004	 2.399978858795e+001	 1.302558794728e-001	
-             13.1667	 5.685367828663e-004	 5.658959578912e-004	 2.399943410375e+001	 1.888688939336e-001	
-                13.5	 1.456506511045e-003	 1.450373186455e-003	 2.399854962640e+001	 2.689568433448e-001	
-             13.8333	 3.570772369452e-003	 3.557230844913e-003	 2.399644276858e+001	 3.761696764497e-001	
-             14.1667	 8.372702446682e-003	 8.344318206136e-003	 2.399165568100e+001	 5.167554989985e-001	
-                14.5	 1.876668623423e-002	 1.871028305844e-002	 2.398128971588e+001	 6.972801618689e-001	
-             14.8333	 4.018855158439e-002	 4.008246068967e-002	 2.395991753791e+001	 9.242091443375e-001	
-             15.1667	 8.218587185627e-002	 8.199729505439e-002	 2.391800270314e+001	 1.203352315082e+000	
-                15.5	 1.604262488969e-001	 1.601100284622e-001	 2.383988996926e+001	 1.539191520807e+000	
-             15.8333	 2.987859018573e-001	 2.982865096982e-001	 2.370171348749e+001	 1.934133647610e+000	
-             16.1667	 5.307585250720e-001	 5.300169112808e-001	 2.346998308535e+001	 2.387754908516e+000	
-                16.5	 8.989956902916e-001	 8.979611507920e-001	 2.310203884529e+001	 2.896121734262e+000	
-             16.8333	 1.451582042996e+000	 1.450226361435e+000	 2.254977363415e+001	 3.451285434097e+000	
-             17.1666	 2.233972730862e+000	 2.232300602858e+000	 2.176769939235e+001	 4.041047732556e+000	
-                17.5	 3.276610346604e+000	 3.274658958315e+000	 2.072534103672e+001	 4.649079608372e+000	
-             17.8333	 4.580032365347e+000	 4.577856581102e+000	 1.942214341403e+001	 5.255445898750e+000	
-             18.1666	 6.101263069883e+000	 6.098911107783e+000	 1.790108888776e+001	 5.837544906620e+000	
-                18.5	 7.746550873541e+000	 7.744044086566e+000	 1.625595590971e+001	 6.371420572377e+000	
-             18.8333	 9.375124349924e+000	 9.372456106620e+000	 1.462754389061e+001	 6.833351769762e+000	
-             19.1666	 1.081616435699e+001	 1.081332243661e+001	 1.318667756165e+001	 7.201577340309e+000	
-                19.5	 1.189711477283e+001	 1.189411416970e+001	 1.210588582944e+001	 7.457984760702e+000	
-             19.8333	 1.247718192302e+001	 1.247408415259e+001	 1.152591584704e+001	 7.589581188880e+000	
diff --git a/examples_pc/ex12a.out b/examples_pc/ex12a.out
deleted file mode 100644
index 291af88a..00000000
--- a/examples_pc/ex12a.out
+++ /dev/null
@@ -1,171 +0,0 @@
-   Input file: ..\examples\ex12a
-  Output file: ex12a.out
-Database file: ..\database\phreeqc.dat
-
-------------------
-Reading data base.
-------------------
-
-	SOLUTION_MASTER_SPECIES
-	SOLUTION_SPECIES
-	PHASES
-	EXCHANGE_MASTER_SPECIES
-	EXCHANGE_SPECIES
-	SURFACE_MASTER_SPECIES
-	SURFACE_SPECIES
-	RATES
-	END
-------------------------------------
-Reading input data for simulation 1.
-------------------------------------
-
-	TITLE Example 12a.--Advective and diffusive transport of heat and solutes.
-	      Constant boundary condition at one end, closed at other.
-	      The problem is designed so that temperature should equal Na-conc 
-	      (in mmol/kgw) after diffusion. Compares with analytical solution
-	      for 20-cell and 60-cell models.
-	EXCHANGE_SPECIES
-	  Na+ + X- = NaX
-	    log_k       0.0
-	    gamma      4.0     0.075
-	  H+ + X- = HX
-	    log_k       -99.
-	    gamma      9.0     0.0
-	  K+ + X- = KX
-	    log_k       0.0
-	    gamma       3.5     0.015
-	SOLUTION 0   Fixed temp 24C, and NaCl conc (first type boundary cond) at inlet
-	    units  mol/kgw
-	    temp 24
-	    pH  7.0
-	    pe  12.0   O2(g) -0.67
-	    Na  24.e-3
-	    Cl  24.e-3
-	SOLUTION 1-19   24.0 mM KNO3
-	    units mol/kgw
-	    temp  0                 # Incoming solution 0C
-	    pH    7.0
-	    pe   12.0   O2(g) -0.67
-	    K    24.e-3
-	    N(5) 24.e-3
-	EXCHANGE 1-19
-	    KX    0.048
-	SOLUTION 20  Same as soln 0 in cell 20 at closed column end (second type boundary cond)
-	    units  mol/kgw
-	    temp 24
-	    pH  7.0
-	    pe  12.0   O2(g) -0.67
-	    Na  24.e-3
-	    Cl  24.e-3
-	EXCHANGE 20
-	    NaX    0.048
-	PRINT
-	   reset      false
-	   status     false
-	COPY solution 20 58-60 # for 60-cell model   
-	COPY exchange 20 58-60 # for 60-cell model   
-	END
-	TRANSPORT   # Diffuse 24C, NaCl solution from column ends
-	   cells   20
-	   shifts  1
-	   flow_direction diffusion
-	   boundary_conditions  constant  closed
-	   lengths           1.0
-	   thermal_diffusion 3.0        # Heat is retarded equal to Na
-	   dispersivities    0.0        # No dispersion
-	   diffusion_coefficient 0.3e-9 # m^2/s
-	   time_step         1.0e+10    # 317 years, 19 substeps will be used
-	SELECTED_OUTPUT
-WARNING: Cell-lengths were read for 1 cells. Last value is used till cell 20.
-WARNING: Dispersivities were read for 1 cells. Last value is used till cell 20.
-	   file           ex12a.sel
-	   high_precision true
-	   reset          false
-	   distance       true
-	   temperature    true
-	USER_PUNCH
-	  heading Na_mmol K_mmol Cl_mmol error_Cl  error_Na
-	  10  PUNCH TOT("Na")*1000, TOT("K")*1000, TOT("Cl")*1000
-	  20  x = DIST
-	  30  if (x > 8.5 OR SIM_TIME <= 0) THEN END
-	  40  IF (ABS(x MOD 0.5) > 1e-3) OR (TC <= 0) THEN END
-	  50  DATA 0.254829592, -0.284496736, 1.421413741, -1.453152027, 1.061405429, 0.3275911
-	  60  READ a1, a2, a3, a4, a5, a6
-	  70      REM  calculate error in Cl
-	  80  z = x / (2*SQRT(3e-10 * SIM_TIME / 1.0))
-	  90  GOSUB 2000 # erfc(z)...
-	  100 erfc_Cl = erfc
-	  110     REM  calculate error in Na, 3 times retarded
-	  120 z = z * SQRT(3.0)
-	  130 GOSUB 2000 # erfc(z)...
-	  140 erfc_Na = erfc
-	  150     REM punch results
-	  160 error_Cl = 0.024 * erfc_Cl - TOT("Cl")
-	  170 error_Na = 0.024 * erfc_Na - TOT("Na")
-	  180 PUNCH error_Cl, error_Na
-	  190     REM store results
-	  200 j = x - 0.5
-	  210 PUT(error_Cl, SIM_NO, j, 1) 
-	  220 PUT(error_Na, SIM_NO, j, 2) 
-	  500 END
-	  2000 REM calculate erfc...
-	  2050 b = 1 / (1 + a6 * z)
-	  2060 erfc = b * (a1 + b * (a2 + b * (a3 + b * (a4 + b * a5)))) * EXP(-(z * z))
-	  2080 RETURN
-	END
-	SELECTED_OUTPUT
-	   user_punch false
-	SOLUTION 1-57   24.0 mM KNO3
-	    units mol/kgw
-	    temp  0                 # Incoming solution 0C
-	    pH    7.0
-	    pe   12.0   O2(g) -0.67
-	    K    24.e-3
-	    N(5) 24.e-3
-	EXCHANGE 1-57
-	    KX    0.048
-	END
-	TRANSPORT  # no need to redefine parameters that don't change from 20 cell model
-	   cells        60
-	   lengths      0.33333333333333333
-	   punch_cells  1-60
-	SELECTED_OUTPUT
-WARNING: Cell-lengths were read for 1 cells. Last value is used till cell 60.
-WARNING: No dispersivities were read; disp = 0 assumed.
-	   user_punch   true
-	END
-	SOLUTION                    # Initial solution calculation for pure water
-	PRINT
-	   reset      false        # Initial solution calculation not printed
-	   user_print true
-	SELECTED_OUTPUT
-	   high_precision false    # Controls precision for USER_PRINT too.
-	USER_PRINT
-	  10  PRINT "             Error in Cl concentration Error in Na concentration"
-	  20  PRINT "             ------------------------- -------------------------"    
-	  30  PRINT "    Distance      20-cell      60-cell      20-cell      60-cell"
-	  40  PRINT " "
-	  50  FOR j = 0 TO 8
-	  60    PRINT j + 0.5, GET(2, j, 1), GET(4, j, 1), GET(2, j, 2), GET(4, j, 2)
-	  70  NEXT j
-	END
-----------------------------------User print-----------------------------------
-
-             Error in Cl concentration Error in Na concentration 
-             ------------------------- ------------------------- 
-    Distance      20-cell      60-cell      20-cell      60-cell 
-  
- 5.0000e-001  4.3817e-006  9.0009e-008  5.0683e-004  3.9986e-005 
- 1.5000e+000  1.7304e-005  1.0407e-006  5.1271e-004  5.7063e-005 
- 2.5000e+000  3.5613e-005  3.2028e-006  9.1860e-005  1.6175e-005 
- 3.5000e+000  4.9599e-005  5.2170e-006 -3.6825e-005 -3.3665e-006 
- 4.5000e+000  5.0063e-005  5.6393e-006 -1.9684e-005 -2.4769e-006 
- 5.5000e+000  3.8208e-005  4.4560e-006 -4.0513e-006 -4.9123e-007 
- 6.5000e+000  2.2627e-005  2.6979e-006 -4.8731e-007 -4.8141e-008 
- 7.5000e+000  1.0547e-005  1.2626e-006 -3.9008e-008 -2.6645e-009 
- 8.5000e+000  3.8231e-006  2.9867e-007 -2.2212e-009 -8.8983e-011 
-
--------------------------------
-End of Run after 2.401 Seconds.
--------------------------------
-
diff --git a/examples_pc/ex12a.sel b/examples_pc/ex12a.sel
deleted file mode 100644
index 91fc13ca..00000000
--- a/examples_pc/ex12a.sel
+++ /dev/null
@@ -1,167 +0,0 @@
-              dist_x	                temp	             Na_mmol	              K_mmol	             Cl_mmol	            error_Cl	            error_Na	
-                 0.5	 0.000000000000e+000	 0.000000000000e+000	 2.400000000010e+001	 0.000000000000e+000	
-                 1.5	 0.000000000000e+000	 0.000000000000e+000	 2.400000000010e+001	 0.000000000000e+000	
-                 2.5	 0.000000000000e+000	 0.000000000000e+000	 2.400000000010e+001	 0.000000000000e+000	
-                 3.5	 0.000000000000e+000	 0.000000000000e+000	 2.400000000010e+001	 0.000000000000e+000	
-                 4.5	 0.000000000000e+000	 0.000000000000e+000	 2.400000000010e+001	 0.000000000000e+000	
-                 5.5	 0.000000000000e+000	 0.000000000000e+000	 2.400000000010e+001	 0.000000000000e+000	
-                 6.5	 0.000000000000e+000	 0.000000000000e+000	 2.400000000010e+001	 0.000000000000e+000	
-                 7.5	 0.000000000000e+000	 0.000000000000e+000	 2.400000000010e+001	 0.000000000000e+000	
-                 8.5	 0.000000000000e+000	 0.000000000000e+000	 2.400000000010e+001	 0.000000000000e+000	
-                 9.5	 0.000000000000e+000	 0.000000000000e+000	 2.400000000010e+001	 0.000000000000e+000	
-                10.5	 0.000000000000e+000	 0.000000000000e+000	 2.400000000010e+001	 0.000000000000e+000	
-                11.5	 0.000000000000e+000	 0.000000000000e+000	 2.400000000010e+001	 0.000000000000e+000	
-                12.5	 0.000000000000e+000	 0.000000000000e+000	 2.400000000010e+001	 0.000000000000e+000	
-                13.5	 0.000000000000e+000	 0.000000000000e+000	 2.400000000010e+001	 0.000000000000e+000	
-                14.5	 0.000000000000e+000	 0.000000000000e+000	 2.400000000010e+001	 0.000000000000e+000	
-                15.5	 0.000000000000e+000	 0.000000000000e+000	 2.400000000010e+001	 0.000000000000e+000	
-                16.5	 0.000000000000e+000	 0.000000000000e+000	 2.400000000010e+001	 0.000000000000e+000	
-                17.5	 0.000000000000e+000	 0.000000000000e+000	 2.400000000010e+001	 0.000000000000e+000	
-                18.5	 0.000000000000e+000	 0.000000000000e+000	 2.400000000010e+001	 0.000000000000e+000	
-                19.5	 2.400000000000e+001	 2.400000000000e+001	 0.000000000000e+000	 2.400000000000e+001	
-                 0.5	 1.686181418415e+001	 1.686133609177e+001	 7.138663899863e+000	 2.011377529320e+001	 4.381717844656e-006	 5.068336357409e-004	
-                 1.5	 6.421492325960e+000	 6.419558988179e+000	 1.758044099842e+001	 1.294968671941e+001	 1.730376475936e-005	 5.127073405408e-004	
-                 2.5	 1.759908541854e+000	 1.758534659752e+000	 2.224146533045e+001	 7.342808261286e+000	 3.561257293500e-005	 9.186006161718e-005	
-                 3.5	 3.571924631562e-001	 3.567054178236e-001	 2.364329457694e+001	 3.623408283675e+000	 4.959925524517e-005	-3.682506955067e-005	
-                 4.5	 5.490209781371e-002	 5.479279662294e-002	 2.394520720113e+001	 1.538555967128e+000	 5.006313596866e-005	-1.968447681294e-005	
-                 5.5	 6.484238380348e-003	 6.467124486865e-003	 2.399353287476e+001	 5.556625533105e-001	 3.820767165789e-005	-4.051252484481e-006	
-                 6.5	 5.926340095484e-004	 5.906785139680e-004	 2.399940932133e+001	 1.684990632467e-001	 2.262672987221e-005	-4.873052767427e-007	
-                 7.5	 4.190926756604e-005	 4.174299653747e-005	 2.399995825704e+001	 4.224784404200e-002	 1.054699173428e-005	-3.900783490471e-008	
-                 8.5	 2.276345750780e-006	 2.265781715797e-006	 2.399999773431e+001	 8.664946370886e-003	 3.823149392516e-006	-2.221207691848e-009	
-                 9.5	 1.396593677778e-007	 1.389123928101e-007	 2.399999986119e+001	 2.055609847091e-003	
-                10.5	 1.138869021831e-006	 1.133447609147e-006	 2.399999886665e+001	 4.374443607422e-003	
-                11.5	 2.090811414205e-005	 2.082226930773e-005	 2.399997917780e+001	 2.044715368546e-002	
-                12.5	 2.951795282278e-004	 2.941575641835e-004	 2.399970584241e+001	 7.995922685932e-002	
-                13.5	 3.221164570742e-003	 3.212049565132e-003	 2.399678795014e+001	 2.567109777338e-001	
-                14.5	 2.715473190226e-002	 2.709461903621e-002	 2.397290538002e+001	 6.850286499837e-001	
-                15.5	 1.753541123879e-001	 1.750694114097e-001	 2.382493058642e+001	 1.533872870595e+000	
-                16.5	 8.525032220200e-001	 8.515834471020e-001	 2.314841654903e+001	 2.902126148036e+000	
-                17.5	 3.032149931402e+000	 3.030261194913e+000	 2.096973880001e+001	 4.663139220088e+000	
-                18.5	 7.550952821146e+000	 7.548456392614e+000	 1.645154360353e+001	 6.385483516912e+000	
-                19.5	 1.235834674495e+001	 1.235529368930e+001	 1.164470631042e+001	 7.468268986450e+000	
-              dist_x	                temp	
-                 -99	 0.000000000000e+000	
-                 -99	 0.000000000000e+000	
-              dist_x	                temp	             Na_mmol	              K_mmol	             Cl_mmol	            error_Cl	            error_Na	
-            0.166667	 0.000000000000e+000	 0.000000000000e+000	 2.400000000000e+001	 0.000000000000e+000	
-                 0.5	 0.000000000000e+000	 0.000000000000e+000	 2.400000000000e+001	 0.000000000000e+000	
-            0.833333	 0.000000000000e+000	 0.000000000000e+000	 2.400000000000e+001	 0.000000000000e+000	
-             1.16667	 0.000000000000e+000	 0.000000000000e+000	 2.400000000000e+001	 0.000000000000e+000	
-                 1.5	 0.000000000000e+000	 0.000000000000e+000	 2.400000000000e+001	 0.000000000000e+000	
-             1.83333	 0.000000000000e+000	 0.000000000000e+000	 2.400000000000e+001	 0.000000000000e+000	
-             2.16667	 0.000000000000e+000	 0.000000000000e+000	 2.400000000000e+001	 0.000000000000e+000	
-                 2.5	 0.000000000000e+000	 0.000000000000e+000	 2.400000000000e+001	 0.000000000000e+000	
-             2.83333	 0.000000000000e+000	 0.000000000000e+000	 2.400000000000e+001	 0.000000000000e+000	
-             3.16667	 0.000000000000e+000	 0.000000000000e+000	 2.400000000000e+001	 0.000000000000e+000	
-                 3.5	 0.000000000000e+000	 0.000000000000e+000	 2.400000000000e+001	 0.000000000000e+000	
-             3.83333	 0.000000000000e+000	 0.000000000000e+000	 2.400000000000e+001	 0.000000000000e+000	
-             4.16667	 0.000000000000e+000	 0.000000000000e+000	 2.400000000000e+001	 0.000000000000e+000	
-                 4.5	 0.000000000000e+000	 0.000000000000e+000	 2.400000000000e+001	 0.000000000000e+000	
-             4.83333	 0.000000000000e+000	 0.000000000000e+000	 2.400000000000e+001	 0.000000000000e+000	
-             5.16667	 0.000000000000e+000	 0.000000000000e+000	 2.400000000000e+001	 0.000000000000e+000	
-                 5.5	 0.000000000000e+000	 0.000000000000e+000	 2.400000000000e+001	 0.000000000000e+000	
-             5.83333	 0.000000000000e+000	 0.000000000000e+000	 2.400000000000e+001	 0.000000000000e+000	
-             6.16667	 0.000000000000e+000	 0.000000000000e+000	 2.400000000000e+001	 0.000000000000e+000	
-                 6.5	 0.000000000000e+000	 0.000000000000e+000	 2.400000000000e+001	 0.000000000000e+000	
-             6.83333	 0.000000000000e+000	 0.000000000000e+000	 2.400000000000e+001	 0.000000000000e+000	
-             7.16667	 0.000000000000e+000	 0.000000000000e+000	 2.400000000000e+001	 0.000000000000e+000	
-                 7.5	 0.000000000000e+000	 0.000000000000e+000	 2.400000000000e+001	 0.000000000000e+000	
-             7.83333	 0.000000000000e+000	 0.000000000000e+000	 2.400000000000e+001	 0.000000000000e+000	
-             8.16667	 0.000000000000e+000	 0.000000000000e+000	 2.400000000000e+001	 0.000000000000e+000	
-                 8.5	 0.000000000000e+000	 0.000000000000e+000	 2.400000000000e+001	 0.000000000000e+000	
-             8.83333	 0.000000000000e+000	 0.000000000000e+000	 2.400000000000e+001	 0.000000000000e+000	
-             9.16667	 0.000000000000e+000	 0.000000000000e+000	 2.400000000000e+001	 0.000000000000e+000	
-                 9.5	 0.000000000000e+000	 0.000000000000e+000	 2.400000000000e+001	 0.000000000000e+000	
-             9.83333	 0.000000000000e+000	 0.000000000000e+000	 2.400000000000e+001	 0.000000000000e+000	
-             10.1667	 0.000000000000e+000	 0.000000000000e+000	 2.400000000000e+001	 0.000000000000e+000	
-                10.5	 0.000000000000e+000	 0.000000000000e+000	 2.400000000000e+001	 0.000000000000e+000	
-             10.8333	 0.000000000000e+000	 0.000000000000e+000	 2.400000000000e+001	 0.000000000000e+000	
-             11.1667	 0.000000000000e+000	 0.000000000000e+000	 2.400000000000e+001	 0.000000000000e+000	
-                11.5	 0.000000000000e+000	 0.000000000000e+000	 2.400000000000e+001	 0.000000000000e+000	
-             11.8333	 0.000000000000e+000	 0.000000000000e+000	 2.400000000000e+001	 0.000000000000e+000	
-             12.1667	 0.000000000000e+000	 0.000000000000e+000	 2.400000000000e+001	 0.000000000000e+000	
-                12.5	 0.000000000000e+000	 0.000000000000e+000	 2.400000000000e+001	 0.000000000000e+000	
-             12.8333	 0.000000000000e+000	 0.000000000000e+000	 2.400000000000e+001	 0.000000000000e+000	
-             13.1667	 0.000000000000e+000	 0.000000000000e+000	 2.400000000000e+001	 0.000000000000e+000	
-                13.5	 0.000000000000e+000	 0.000000000000e+000	 2.400000000000e+001	 0.000000000000e+000	
-             13.8333	 0.000000000000e+000	 0.000000000000e+000	 2.400000000000e+001	 0.000000000000e+000	
-             14.1667	 0.000000000000e+000	 0.000000000000e+000	 2.400000000000e+001	 0.000000000000e+000	
-                14.5	 0.000000000000e+000	 0.000000000000e+000	 2.400000000000e+001	 0.000000000000e+000	
-             14.8333	 0.000000000000e+000	 0.000000000000e+000	 2.400000000000e+001	 0.000000000000e+000	
-             15.1667	 0.000000000000e+000	 0.000000000000e+000	 2.400000000000e+001	 0.000000000000e+000	
-                15.5	 0.000000000000e+000	 0.000000000000e+000	 2.400000000000e+001	 0.000000000000e+000	
-             15.8333	 0.000000000000e+000	 0.000000000000e+000	 2.400000000000e+001	 0.000000000000e+000	
-             16.1667	 0.000000000000e+000	 0.000000000000e+000	 2.400000000000e+001	 0.000000000000e+000	
-                16.5	 0.000000000000e+000	 0.000000000000e+000	 2.400000000000e+001	 0.000000000000e+000	
-             16.8333	 0.000000000000e+000	 0.000000000000e+000	 2.400000000000e+001	 0.000000000000e+000	
-             17.1667	 0.000000000000e+000	 0.000000000000e+000	 2.400000000000e+001	 0.000000000000e+000	
-                17.5	 0.000000000000e+000	 0.000000000000e+000	 2.400000000000e+001	 0.000000000000e+000	
-             17.8333	 0.000000000000e+000	 0.000000000000e+000	 2.400000000000e+001	 0.000000000000e+000	
-             18.1667	 0.000000000000e+000	 0.000000000000e+000	 2.400000000000e+001	 0.000000000000e+000	
-                18.5	 0.000000000000e+000	 0.000000000000e+000	 2.400000000000e+001	 0.000000000000e+000	
-             18.8333	 0.000000000000e+000	 0.000000000000e+000	 2.400000000000e+001	 0.000000000000e+000	
-             19.1667	 2.400000000000e+001	 2.400000000000e+001	 0.000000000000e+000	 2.400000000000e+001	
-                19.5	 2.400000000000e+001	 2.400000000000e+001	 0.000000000000e+000	 2.400000000000e+001	
-             19.8333	 2.400000000000e+001	 2.400000000000e+001	 0.000000000000e+000	 2.400000000000e+001	
-            0.166667	 2.173421305916e+001	 2.173403386063e+001	 2.265966136454e+000	 2.269804666230e+001	
-                 0.5	 1.732877230198e+001	 1.732818349805e+001	 6.671816494272e+000	 2.011806700217e+001	 9.000887541549e-008	 3.998622946738e-005	
-            0.833333	 1.328083118787e+001	 1.327977600372e+001	 1.072022398539e+001	 1.760855984592e+001	
-             1.16667	 9.764783869793e+000	 9.763295612528e+000	 1.423670437488e+001	 1.521226338234e+001	
-                 1.5	 6.876979954453e+000	 6.875203671250e+000	 1.712479631573e+001	 1.296594983166e+001	 1.040652503724e-006	 5.706265747056e-005	
-             1.83333	 4.633445178532e+000	 4.631592230606e+000	 1.936840775691e+001	 1.089878644678e+001	
-             2.16667	 2.983957613764e+000	 2.982233846694e+000	 2.101776614197e+001	 9.031332911127e+000	
-                 2.5	 1.835670035272e+000	 1.834219344965e+000	 2.216578064517e+001	 7.375218041904e+000	 3.202792317071e-006	 1.617537640467e-005	
-             2.83333	 1.078309641703e+000	 1.077193213963e+000	 2.292280677774e+001	 5.933464823754e+000	
-             3.16667	 6.047271172834e-001	 6.039348411755e-001	 2.339606515204e+001	 4.701369003147e+000	
-                 3.5	 3.237687663205e-001	 3.232468743552e-001	 2.367675312023e+001	 3.667790507022e+000	 5.217031898444e-006	-3.366526082224e-006	
-             3.83333	 1.655091653734e-001	 1.651883636707e-001	 2.383481163211e+001	 2.816693051599e+000	
-             4.16667	 8.080184009388e-002	 8.061704167871e-002	 2.391938295510e+001	 2.128765894909e+000	
-                 4.5	 3.768529738011e-002	 3.758518697206e-002	 2.396241481061e+001	 1.582979760722e+000	 5.639342374335e-006	-2.476867162061e-006	
-             4.83333	 1.679748179371e-002	 1.674633341452e-002	 2.398325366481e+001	 1.157961083142e+000	
-             5.16667	 7.158658672534e-003	 7.133952388493e-003	 2.399286604633e+001	 8.331082803343e-001	
-                 5.5	 2.918406916536e-003	 2.907101076095e-003	 2.399709289802e+001	 5.894142528778e-001	 4.455972090611e-006	-4.912290737112e-007	
-             5.83333	 1.138704483513e-003	 1.133794317456e-003	 2.399886620505e+001	 4.099953343101e-001	
-             6.16667	 4.254614091982e-004	 4.234343197647e-004	 2.399957656525e+001	 2.803548753962e-001	
-                 6.5	 1.523110828883e-004	 1.515144734530e-004	 2.399984848524e+001	 1.884278508342e-001	 2.697942284683e-006	-4.814123622780e-008	
-             6.83333	 5.227158933236e-005	 5.197321094024e-005	 2.399994802660e+001	 1.244614394092e-001	
-             7.16667	 1.720693831522e-005	 1.710029247319e-005	 2.399998289958e+001	 8.078687428779e-002	
-                 7.5	 5.436060934909e-006	 5.399649329740e-006	 2.399999460027e+001	 5.153218578890e-002	 1.262649987387e-006	-2.664487696983e-009	
-             7.83333	 1.649088195275e-006	 1.637200838983e-006	 2.399999836275e+001	 3.231618817415e-002	
-             8.16667	 4.806358157844e-007	 4.769214582981e-007	 2.399999952305e+001	 1.995341519396e-002	
-                 8.5	 1.346685590700e-007	 1.335566666644e-007	 2.399999986642e+001	 1.218943044689e-002	 2.986653165130e-007	-8.898264271568e-011	
-             8.83333	 3.634651793240e-008	 3.602678686559e-008	 2.399999996396e+001	 7.477181954097e-003	
-             9.16667	 9.688299803978e-009	 9.597459443197e-009	 2.399999999040e+001	 4.798414842272e-003	
-                 9.5	 3.521245209155e-009	 3.486097589011e-009	 2.399999999651e+001	 3.529705335038e-003	
-             9.83333	 5.266729325119e-009	 5.215571061578e-009	 2.399999999478e+001	 3.350197790832e-003	
-             10.1667	 1.826814042878e-008	 1.810189319862e-008	 2.399999998189e+001	 4.187174718005e-003	
-                10.5	 6.734157441183e-008	 6.676538861847e-008	 2.399999993323e+001	 6.195634765136e-003	
-             10.8333	 2.402572726136e-007	 2.383277268952e-007	 2.399999976166e+001	 9.768547400294e-003	
-             11.1667	 8.242629300769e-007	 8.180678854826e-007	 2.399999918191e+001	 1.557488011749e-002	
-                11.5	 2.716856871595e-006	 2.697812005999e-006	 2.399999730215e+001	 2.462240289774e-002	
-             11.8333	 8.598766106045e-006	 8.542754913791e-006	 2.399999145719e+001	 3.834130427899e-002	
-             12.1667	 2.611765408526e-005	 2.596020313725e-005	 2.399997403971e+001	 5.868256891991e-002	
-                12.5	 7.608821445992e-005	 7.566556896871e-005	 2.399992433429e+001	 8.822180939102e-002	
-             12.8333	 2.124903882618e-004	 2.114081363373e-004	 2.399978859166e+001	 1.302549940487e-001	
-             13.1667	 5.685276979853e-004	 5.658869115669e-004	 2.399943411280e+001	 1.888677435751e-001	
-                13.5	 1.456485427866e-003	 1.450352183380e-003	 2.399854964740e+001	 2.689553860812e-001	
-             13.8333	 3.570725867122e-003	 3.557184499311e-003	 2.399644281492e+001	 3.761678784761e-001	
-             14.1667	 8.372605102191e-003	 8.344221149602e-003	 2.399165577806e+001	 5.167533414725e-001	
-                14.5	 1.876649314861e-002	 1.871009046794e-002	 2.398128990847e+001	 6.972776485195e-001	
-             14.8333	 4.018818934234e-002	 4.008209924101e-002	 2.395991789936e+001	 9.242063091054e-001	
-             15.1667	 8.218523044497e-002	 8.199665482203e-002	 2.391800334337e+001	 1.203349228726e+000	
-                15.5	 1.604251797020e-001	 1.601089608817e-001	 2.383989103684e+001	 1.539188295216e+000	
-             15.8333	 2.987842293055e-001	 2.982848391674e-001	 2.370171515802e+001	 1.934130436523e+000	
-             16.1667	 5.307560799548e-001	 5.300144684538e-001	 2.346998552818e+001	 2.387751903536e+000	
-                16.5	 8.989923689458e-001	 8.979578317650e-001	 2.310204216431e+001	 2.896119155482e+000	
-             16.8333	 1.451577886835e+000	 1.450222207339e+000	 2.254977778824e+001	 3.451283515299e+000	
-             17.1667	 2.233968006579e+000	 2.232295880160e+000	 2.176770411505e+001	 4.041046701767e+000	
-                17.5	 3.276605594066e+000	 3.274654206808e+000	 2.072534578822e+001	 4.649079665424e+000	
-             17.8333	 4.580028376255e+000	 4.577852592580e+000	 1.942214740255e+001	 5.255447192236e+000	
-             18.1667	 6.101260773083e+000	 6.098908811257e+000	 1.790109118429e+001	 5.837547513114e+000	
-                18.5	 7.746551133352e+000	 7.744044346443e+000	 1.625595564983e+001	 6.371424480901e+000	
-             18.8333	 9.375127722697e+000	 9.372459479177e+000	 1.462754051806e+001	 6.833356874068e+000	
-             19.1667	 1.081617088116e+001	 1.081332896011e+001	 1.318667103815e+001	 7.201583440728e+000	
-                19.5	 1.189712387179e+001	 1.189412326746e+001	 1.210587673167e+001	 7.457991576082e+000	
-             19.8333	 1.247719247117e+001	 1.247409469918e+001	 1.152590530045e+001	 7.589588377770e+000	
-      dist_x	        temp	     Na_mmol	      K_mmol	     Cl_mmol	    error_Cl	    error_Na	
-         -99	      25.000	 0.0000e+000	 0.0000e+000	 0.0000e+000	
diff --git a/examples_pc/ex13a.out b/examples_pc/ex13a.out
deleted file mode 100644
index d349e13c..00000000
--- a/examples_pc/ex13a.out
+++ /dev/null
@@ -1,336 +0,0 @@
-   Input file: ..\examples\ex13a
-  Output file: ex13a.out
-Database file: ..\database\phreeqc.dat
-
-------------------
-Reading data base.
-------------------
-
-	SOLUTION_MASTER_SPECIES
-	SOLUTION_SPECIES
-	PHASES
-	EXCHANGE_MASTER_SPECIES
-	EXCHANGE_SPECIES
-	SURFACE_MASTER_SPECIES
-	SURFACE_SPECIES
-	RATES
-	END
-------------------------------------
-Reading input data for simulation 1.
-------------------------------------
-
-	TITLE Example 13A.--1 mmol/L NaCl/NO3 enters column with stagnant zones.
-	                    Implicit definition of first-order exchange model.
-	SOLUTION 0    # 1 mmol/L NaCl
-	   units   mmol/l
-	   pH       7.0
-	   pe      13.0    O2(g)   -0.7
-	   Na       1.0    # Na has Retardation = 2
-	   Cl       1.0    # Cl has Retardation = 1, stagnant exchange
-	   N(5)     1.0    # NO3 is conservative
-	END
------
-TITLE
------
-
- Example 13A.--1 mmol/L NaCl/NO3 enters column with stagnant zones.
-                    Implicit definition of first-order exchange model.
-
--------------------------------------------
-Beginning of initial solution calculations.
--------------------------------------------
-
-Initial solution 0.	
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	Cl               1.000e-003  1.000e-003
-	N(5)             1.000e-003  1.000e-003
-	Na               1.000e-003  1.000e-003
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   7.000    
-                                       pe  =  13.622      Equilibrium with O2(g)
-       Specific Conductance (uS/cm, 25 oC) = 192
-                          Density (g/cm3)  =   0.99712
-                               Volume (L)  =   1.00302
-                        Activity of water  =   1.000
-                           Ionic strength  =  1.500e-003
-                       Mass of water (kg)  =  1.000e+000
-                 Total alkalinity (eq/kg)  =  1.549e-009
-                    Total carbon (mol/kg)  =  0.000e+000
-                       Total CO2 (mol/kg)  =  0.000e+000
-                      Temperature (deg C)  =  25.00
-                  Electrical balance (eq)  = -1.000e-003
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  = -33.33
-                               Iterations  =   3
-                                  Total H  = 1.110124e+002
-                                  Total O  = 5.550973e+001
-
-----------------------------Distribution of species----------------------------
-
-                                               Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
-
-   OH-            1.057e-007  1.012e-007    -6.976    -6.995    -0.019     -4.10
-   H+             1.042e-007  1.000e-007    -6.982    -7.000    -0.018      0.00
-   H2O            5.551e+001  9.999e-001     1.744    -0.000     0.000     18.07
-Cl           1.000e-003
-   Cl-            1.000e-003  9.576e-004    -3.000    -3.019    -0.019     18.08
-H(0)         0.000e+000
-   H2             0.000e+000  0.000e+000   -44.394   -44.394     0.000     28.61
-N(5)         1.000e-003
-   NO3-           1.000e-003  9.572e-004    -3.000    -3.019    -0.019     29.54
-Na           1.000e-003
-   Na+            1.000e-003  9.580e-004    -3.000    -3.019    -0.019     -1.38
-   NaOH           9.693e-021  9.696e-021   -20.014   -20.013     0.000     (0)  
-O(0)         5.110e-004
-   O2             2.555e-004  2.556e-004    -3.593    -3.592     0.000     30.40
-
-------------------------------Saturation indices-------------------------------
-
-	Phase               SI   log IAP   log K(298 K,   1 atm)
-
-	H2(g)           -41.29    -44.39   -3.10  H2
-	H2O(g)           -1.50     -0.00    1.50  H2O
-	Halite           -7.61     -6.04    1.57  NaCl
-	O2(g)            -0.70     -3.59   -2.89  O2	 Pressure   0.2 atm, phi 1.000.
-
-
-------------------
-End of simulation.
-------------------
-
-------------------------------------
-Reading input data for simulation 2.
-------------------------------------
-
-	SOLUTION 1-41  # Column with KNO3
-	   units   mmol/l
-	   pH       7.0
-	   pe      13.0   O2(g)    -0.7
-	   K        1.0
-	   N(5)     1.0
-	EXCHANGE_SPECIES # For linear exchange, make KX exch. coeff. equal to NaX
-	   K+ + X- = KX
-	   log_k   0.0
-	   gamma  3.5     0.015
-	EXCHANGE 1-41
-	   equilibrate  1
-	   X       1.e-3
-	END
--------------------------------------------
-Beginning of initial solution calculations.
--------------------------------------------
-
-Initial solution 1.	
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	K                1.000e-003  1.000e-003
-	N(5)             1.000e-003  1.000e-003
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   7.000    
-                                       pe  =  13.622      Equilibrium with O2(g)
-       Specific Conductance (uS/cm, 25 oC) = 141
-                          Density (g/cm3)  =   0.99711
-                               Volume (L)  =   1.00301
-                        Activity of water  =   1.000
-                           Ionic strength  =  1.000e-003
-                       Mass of water (kg)  =  1.000e+000
-                 Total alkalinity (eq/kg)  =  1.450e-009
-                    Total carbon (mol/kg)  =  0.000e+000
-                       Total CO2 (mol/kg)  =  0.000e+000
-                      Temperature (deg C)  =  25.00
-                  Electrical balance (eq)  = -1.450e-009
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =   3
-                                  Total H  = 1.110124e+002
-                                  Total O  = 5.550973e+001
-
-----------------------------Distribution of species----------------------------
-
-                                               Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
-
-   OH-            1.049e-007  1.012e-007    -6.979    -6.995    -0.016     -4.11
-   H+             1.035e-007  1.000e-007    -6.985    -7.000    -0.015      0.00
-   H2O            5.551e+001  1.000e+000     1.744    -0.000     0.000     18.07
-H(0)         0.000e+000
-   H2             0.000e+000  0.000e+000   -44.394   -44.394     0.000     28.61
-K            1.000e-003
-   K+             1.000e-003  9.649e-004    -3.000    -3.016    -0.016      9.01
-N(5)         1.000e-003
-   NO3-           1.000e-003  9.647e-004    -3.000    -3.016    -0.016     29.53
-O(0)         5.111e-004
-   O2             2.555e-004  2.556e-004    -3.593    -3.592     0.000     30.40
-
-------------------------------Saturation indices-------------------------------
-
-	Phase               SI   log IAP   log K(298 K,   1 atm)
-
-	H2(g)           -41.29    -44.39   -3.10  H2
-	H2O(g)           -1.50     -0.00    1.50  H2O
-	O2(g)            -0.70     -3.59   -2.89  O2	 Pressure   0.2 atm, phi 1.000.
-
-
--------------------------------------------------------
-Beginning of initial exchange-composition calculations.
--------------------------------------------------------
-
-Exchange 1.	
-
-X               1.000e-003 mol
-
-	                               Equiv-    Equivalent      Log 
-	Species             Moles      alents      Fraction     Gamma
-
-	KX               1.000e-003  1.000e-003  1.000e+000    -0.016
-
------------------------------------------
-Beginning of batch-reaction calculations.
------------------------------------------
-
-Reaction step 1.
-
-Using solution 1.	
-Using exchange 1.	Exchange assemblage after simulation 2.
-
------------------------------Exchange composition------------------------------
-
-X               1.000e-003 mol
-
-	                               Equiv-    Equivalent      Log 
-	Species             Moles      alents      Fraction     Gamma
-
-	KX               1.000e-003  1.000e-003  1.000e+000    -0.016
-	NH4X             5.034e-063  5.034e-063  5.034e-060    -0.016
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	K                1.000e-003  1.000e-003
-	N                1.000e-003  1.000e-003
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   7.000      Charge balance
-                                       pe  =  13.622      Adjusted to redox equilibrium
-       Specific Conductance (uS/cm, 25 oC) = 141
-                          Density (g/cm3)  =   0.99711
-                               Volume (L)  =   1.00301
-                        Activity of water  =   1.000
-                           Ionic strength  =  1.000e-003
-                       Mass of water (kg)  =  1.000e+000
-                 Total alkalinity (eq/kg)  =  1.450e-009
-                    Total carbon (mol/kg)  =  0.000e+000
-                       Total CO2 (mol/kg)  =  0.000e+000
-                      Temperature (deg C)  =  25.00
-                  Electrical balance (eq)  = -1.450e-009
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =   5
-                                  Total H  = 1.110124e+002
-                                  Total O  = 5.550973e+001
-
-----------------------------Distribution of species----------------------------
-
-                                               Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
-
-   OH-            1.049e-007  1.012e-007    -6.979    -6.995    -0.016     -4.11
-   H+             1.035e-007  1.000e-007    -6.985    -7.000    -0.015      0.00
-   H2O            5.551e+001  1.000e+000     1.744    -0.000     0.000     18.07
-H(0)         0.000e+000
-   H2             0.000e+000  0.000e+000   -44.394   -44.394     0.000     28.61
-K            1.000e-003
-   K+             1.000e-003  9.649e-004    -3.000    -3.016    -0.016      9.01
-N(-3)        0.000e+000
-   NH4+           0.000e+000  0.000e+000   -62.898   -62.914    -0.016     17.96
-   NH3            0.000e+000  0.000e+000   -65.158   -65.158     0.000     24.46
-N(0)         1.351e-019
-   N2             6.757e-020  6.759e-020   -19.170   -19.170     0.000     29.29
-N(3)         2.120e-016
-   NO2-           2.120e-016  2.045e-016   -15.674   -15.689    -0.016     24.97
-N(5)         1.000e-003
-   NO3-           1.000e-003  9.647e-004    -3.000    -3.016    -0.016     29.53
-O(0)         5.111e-004
-   O2             2.555e-004  2.556e-004    -3.593    -3.592     0.000     30.40
-
-------------------------------Saturation indices-------------------------------
-
-	Phase               SI   log IAP   log K(298 K,   1 atm)
-
-	H2(g)           -41.29    -44.39   -3.10  H2
-	H2O(g)           -1.50     -0.00    1.50  H2O
-	N2(g)           -15.99    -19.17   -3.18  N2
-	NH3(g)          -66.95    -65.16    1.80  NH3
-	O2(g)            -0.70     -3.59   -2.89  O2
-
-
-------------------
-End of simulation.
-------------------
-
-------------------------------------
-Reading input data for simulation 3.
-------------------------------------
-
-	PRINT
-	   reset false
-	   status false
-	TRANSPORT
-	   cells  20
-	   shifts 5
-	   flow_direction  forward
-	   time_step       3600
-	   boundary_conditions   flux  flux
-	   diffusion_coefficient 0.0
-	   lengths         0.1
-	   dispersivities  0.015
-	   stagnant   1  6.8e-6  0.3        0.1
-	END
-WARNING: Cell-lengths were read for 1 cells. Last value is used till cell 20.
-WARNING: Dispersivities were read for 1 cells. Last value is used till cell 20.
-	SOLUTION 0  # Original solution with KNO3 reenters
-	   units   mmol/l
-	   pH       7.0
-	   pe      13.0   O2(g)    -0.7
-	   K        1.0
-	   N(5)     1.0
-	END
-	SELECTED_OUTPUT
-	   file   ex13a.sel
-	   reset  false
-	   solution
-	   distance       true
-	USER_PUNCH
-	   headings Cl_mmol Na_mmol
-	  10 PUNCH TOT("Cl")*1000, TOT("Na")*1000
-	TRANSPORT
-	   shifts 10
-	   punch_cells        1-20
-	   punch_frequency    10
-	USER_GRAPH 1 Example 13A
-	   -headings Distance Na Cl
-	   -chart_title "Dual Porosity, First-Order Exchange with Implicit Mixing Factors"
-	   -axis_titles "Distance, in meters" "Millimoles per kilogram water"
-	   -axis_scale x_axis 0 2
-	   -axis_scale y_axis 0 0.8
-	   -plot_concentration_vs x
-	   -start
-	  10 GRAPH_X DIST
-	  20 GRAPH_Y TOT("Na")*1000 TOT("Cl")*1000
-	  -end
-	END
--------------------------------
-End of Run after 0.957 Seconds.
--------------------------------
-
diff --git a/examples_pc/ex13a.sel b/examples_pc/ex13a.sel
deleted file mode 100644
index 09581374..00000000
--- a/examples_pc/ex13a.sel
+++ /dev/null
@@ -1,67 +0,0 @@
-        soln	      dist_x	     Cl_mmol	     Na_mmol	
-           1	        0.05	 9.6495e-001	 8.8504e-001	
-           2	        0.15	 9.1812e-001	 6.9360e-001	
-           3	        0.25	 8.4451e-001	 4.3288e-001	
-           4	        0.35	 7.1652e-001	 1.9734e-001	
-           5	        0.45	 4.9952e-001	 6.0705e-002	
-           6	        0.55	 2.4048e-001	 1.1785e-002	
-           7	        0.65	 7.2812e-002	 1.4039e-003	
-           8	        0.75	 1.3132e-002	 9.9324e-005	
-           9	        0.85	 1.2882e-003	 3.8318e-006	
-          10	        0.95	 5.2940e-005	 6.2140e-008	
-          11	        1.05	 0.0000e+000	 0.0000e+000	
-          12	        1.15	 0.0000e+000	 0.0000e+000	
-          13	        1.25	 0.0000e+000	 0.0000e+000	
-          14	        1.35	 0.0000e+000	 0.0000e+000	
-          15	        1.45	 0.0000e+000	 0.0000e+000	
-          16	        1.55	 0.0000e+000	 0.0000e+000	
-          17	        1.65	 0.0000e+000	 0.0000e+000	
-          18	        1.75	 0.0000e+000	 0.0000e+000	
-          19	        1.85	 0.0000e+000	 0.0000e+000	
-          20	        1.95	 0.0000e+000	 0.0000e+000	
-           1	        0.05	 7.5889e-003	 2.0250e-002	
-           2	        0.15	 1.7993e-002	 5.0943e-002	
-           3	        0.25	 3.3135e-002	 1.0209e-001	
-           4	        0.35	 5.3591e-002	 1.7480e-001	
-           5	        0.45	 8.0158e-002	 2.5484e-001	
-           6	        0.55	 1.1396e-001	 3.1308e-001	
-           7	        0.65	 1.5767e-001	 3.2277e-001	
-           8	        0.75	 2.1666e-001	 2.7968e-001	
-           9	        0.85	 2.9573e-001	 2.0468e-001	
-          10	        0.95	 3.8769e-001	 1.2726e-001	
-          11	        1.05	 4.6467e-001	 6.7581e-002	
-          12	        1.15	 4.9243e-001	 3.0745e-002	
-          13	        1.25	 4.5811e-001	 1.1988e-002	
-          14	        1.35	 3.7620e-001	 3.9981e-003	
-          15	        1.45	 2.7323e-001	 1.1366e-003	
-          16	        1.55	 1.7416e-001	 2.7440e-004	
-          17	        1.65	 9.6074e-002	 5.6038e-005	
-          18	        1.75	 4.5211e-002	 9.6477e-006	
-          19	        1.85	 1.7934e-002	 1.3954e-006	
-          20	        1.95	 6.4869e-003	 1.7678e-007	
-           0	         -99	 1.0001e+000	 1.0001e+000	
-           1	         -99	 0.0000e+000	 0.0000e+000	
-           1	         -99	 0.0000e+000	 0.0000e+000	
-           1	         -99	 0.0000e+000	 0.0000e+000	
-           1	         -99	 0.0000e+000	 0.0000e+000	
-           1	        0.05	 0.0000e+000	 0.0000e+000	
-           2	        0.15	 0.0000e+000	 0.0000e+000	
-           3	        0.25	 0.0000e+000	 0.0000e+000	
-           4	        0.35	 0.0000e+000	 0.0000e+000	
-           5	        0.45	 0.0000e+000	 0.0000e+000	
-           6	        0.55	 0.0000e+000	 0.0000e+000	
-           7	        0.65	 0.0000e+000	 0.0000e+000	
-           8	        0.75	 0.0000e+000	 0.0000e+000	
-           9	        0.85	 0.0000e+000	 0.0000e+000	
-          10	        0.95	 0.0000e+000	 0.0000e+000	
-          11	        1.05	 0.0000e+000	 0.0000e+000	
-          12	        1.15	 0.0000e+000	 0.0000e+000	
-          13	        1.25	 0.0000e+000	 0.0000e+000	
-          14	        1.35	 0.0000e+000	 0.0000e+000	
-          15	        1.45	 0.0000e+000	 0.0000e+000	
-          16	        1.55	 0.0000e+000	 0.0000e+000	
-          17	        1.65	 0.0000e+000	 0.0000e+000	
-          18	        1.75	 0.0000e+000	 0.0000e+000	
-          19	        1.85	 0.0000e+000	 0.0000e+000	
-          20	        1.95	 0.0000e+000	 0.0000e+000	
-           0	         -99	 0.0000e+000	 0.0000e+000	
diff --git a/examples_pc/ex13ac.out b/examples_pc/ex13ac.out
deleted file mode 100644
index b463ccfa..00000000
--- a/examples_pc/ex13ac.out
+++ /dev/null
@@ -1,847 +0,0 @@
-   Input file: ..\examples\ex13ac
-  Output file: ex13ac.out
-Database file: ..\database\phreeqc.dat
-
-------------------
-Reading data base.
-------------------
-
-	SOLUTION_MASTER_SPECIES
-	SOLUTION_SPECIES
-	PHASES
-	EXCHANGE_MASTER_SPECIES
-	EXCHANGE_SPECIES
-	SURFACE_MASTER_SPECIES
-	SURFACE_SPECIES
-	RATES
-	END
-------------------------------------
-Reading input data for simulation 1.
-------------------------------------
-
-	TITLE Example 13A.--1 mmol/l NaCl/NO3 enters column with stagnant zones.
-	                    Implicit definition of first-order exchange model.
-	SOLUTION 0    # 1 mmol/l NaCl
-	        units   mmol/l
-	        pH       7.0
-	        pe      13.0    O2(g)   -0.7
-	        Na       1.0    # Na has Retardation = 2
-	        Cl       1.0    # Cl has Retardation = 1, stagnant exchange
-	        N(5)     1.0    # NO3 is conservative
-	END
------
-TITLE
------
-
- Example 13A.--1 mmol/l NaCl/NO3 enters column with stagnant zones.
-                    Implicit definition of first-order exchange model.
-
--------------------------------------------
-Beginning of initial solution calculations.
--------------------------------------------
-
-Initial solution 0.	
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	Cl               1.000e-003  1.000e-003
-	N(5)             1.000e-003  1.000e-003
-	Na               1.000e-003  1.000e-003
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   7.000    
-                                       pe  =  13.622      Equilibrium with O2(g)
-       Specific Conductance (uS/cm, 25 oC) = 192
-                          Density (g/cm3)  =   0.99712
-                               Volume (L)  =   1.00302
-                        Activity of water  =   1.000
-                           Ionic strength  =  1.500e-003
-                       Mass of water (kg)  =  1.000e+000
-                 Total alkalinity (eq/kg)  =  1.549e-009
-                    Total carbon (mol/kg)  =  0.000e+000
-                       Total CO2 (mol/kg)  =  0.000e+000
-                      Temperature (deg C)  =  25.00
-                  Electrical balance (eq)  = -1.000e-003
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  = -33.33
-                               Iterations  =   3
-                                  Total H  = 1.110124e+002
-                                  Total O  = 5.550973e+001
-
-----------------------------Distribution of species----------------------------
-
-                                               Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
-
-   OH-            1.057e-007  1.012e-007    -6.976    -6.995    -0.019     -4.10
-   H+             1.042e-007  1.000e-007    -6.982    -7.000    -0.018      0.00
-   H2O            5.551e+001  9.999e-001     1.744    -0.000     0.000     18.07
-Cl           1.000e-003
-   Cl-            1.000e-003  9.576e-004    -3.000    -3.019    -0.019     18.08
-H(0)         0.000e+000
-   H2             0.000e+000  0.000e+000   -44.394   -44.394     0.000     28.61
-N(5)         1.000e-003
-   NO3-           1.000e-003  9.572e-004    -3.000    -3.019    -0.019     29.54
-Na           1.000e-003
-   Na+            1.000e-003  9.580e-004    -3.000    -3.019    -0.019     -1.38
-   NaOH           9.693e-021  9.696e-021   -20.014   -20.013     0.000     (0)  
-O(0)         5.110e-004
-   O2             2.555e-004  2.556e-004    -3.593    -3.592     0.000     30.40
-
-------------------------------Saturation indices-------------------------------
-
-	Phase               SI   log IAP   log K(298 K,   1 atm)
-
-	H2(g)           -41.29    -44.39   -3.10  H2
-	H2O(g)           -1.50     -0.00    1.50  H2O
-	Halite           -7.61     -6.04    1.57  NaCl
-	O2(g)            -0.70     -3.59   -2.89  O2	 Pressure   0.2 atm, phi 1.000.
-
-
-------------------
-End of simulation.
-------------------
-
-------------------------------------
-Reading input data for simulation 2.
-------------------------------------
-
-	SOLUTION 1-41  # Column with KNO3
-	        units   mmol/l
-	        pH       7.0
-	        pe      13.0   O2(g)    -0.7
-	        K        1.0
-	        N(5)     1.0
-	EXCHANGE_SPECIES # For linear exchange, make KX exch. coeff. equal to NaX
-	        K+ + X- = KX
-	        log_k   0.0
-	        gamma  3.5     0.015
-	EXCHANGE 1-41
-	        equilibrate  1
-	        X       1.e-3
-	END
--------------------------------------------
-Beginning of initial solution calculations.
--------------------------------------------
-
-Initial solution 1.	
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	K                1.000e-003  1.000e-003
-	N(5)             1.000e-003  1.000e-003
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   7.000    
-                                       pe  =  13.622      Equilibrium with O2(g)
-       Specific Conductance (uS/cm, 25 oC) = 141
-                          Density (g/cm3)  =   0.99711
-                               Volume (L)  =   1.00301
-                        Activity of water  =   1.000
-                           Ionic strength  =  1.000e-003
-                       Mass of water (kg)  =  1.000e+000
-                 Total alkalinity (eq/kg)  =  1.450e-009
-                    Total carbon (mol/kg)  =  0.000e+000
-                       Total CO2 (mol/kg)  =  0.000e+000
-                      Temperature (deg C)  =  25.00
-                  Electrical balance (eq)  = -1.450e-009
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =   3
-                                  Total H  = 1.110124e+002
-                                  Total O  = 5.550973e+001
-
-----------------------------Distribution of species----------------------------
-
-                                               Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
-
-   OH-            1.049e-007  1.012e-007    -6.979    -6.995    -0.016     -4.11
-   H+             1.035e-007  1.000e-007    -6.985    -7.000    -0.015      0.00
-   H2O            5.551e+001  1.000e+000     1.744    -0.000     0.000     18.07
-H(0)         0.000e+000
-   H2             0.000e+000  0.000e+000   -44.394   -44.394     0.000     28.61
-K            1.000e-003
-   K+             1.000e-003  9.649e-004    -3.000    -3.016    -0.016      9.01
-N(5)         1.000e-003
-   NO3-           1.000e-003  9.647e-004    -3.000    -3.016    -0.016     29.53
-O(0)         5.111e-004
-   O2             2.555e-004  2.556e-004    -3.593    -3.592     0.000     30.40
-
-------------------------------Saturation indices-------------------------------
-
-	Phase               SI   log IAP   log K(298 K,   1 atm)
-
-	H2(g)           -41.29    -44.39   -3.10  H2
-	H2O(g)           -1.50     -0.00    1.50  H2O
-	O2(g)            -0.70     -3.59   -2.89  O2	 Pressure   0.2 atm, phi 1.000.
-
-
--------------------------------------------------------
-Beginning of initial exchange-composition calculations.
--------------------------------------------------------
-
-Exchange 1.	
-
-X               1.000e-003 mol
-
-	                               Equiv-    Equivalent      Log 
-	Species             Moles      alents      Fraction     Gamma
-
-	KX               1.000e-003  1.000e-003  1.000e+000    -0.016
-
------------------------------------------
-Beginning of batch-reaction calculations.
------------------------------------------
-
-Reaction step 1.
-
-Using solution 1.	
-Using exchange 1.	Exchange assemblage after simulation 2.
-
------------------------------Exchange composition------------------------------
-
-X               1.000e-003 mol
-
-	                               Equiv-    Equivalent      Log 
-	Species             Moles      alents      Fraction     Gamma
-
-	KX               1.000e-003  1.000e-003  1.000e+000    -0.016
-	NH4X             5.034e-063  5.034e-063  5.034e-060    -0.016
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	K                1.000e-003  1.000e-003
-	N                1.000e-003  1.000e-003
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   7.000      Charge balance
-                                       pe  =  13.622      Adjusted to redox equilibrium
-       Specific Conductance (uS/cm, 25 oC) = 141
-                          Density (g/cm3)  =   0.99711
-                               Volume (L)  =   1.00301
-                        Activity of water  =   1.000
-                           Ionic strength  =  1.000e-003
-                       Mass of water (kg)  =  1.000e+000
-                 Total alkalinity (eq/kg)  =  1.450e-009
-                    Total carbon (mol/kg)  =  0.000e+000
-                       Total CO2 (mol/kg)  =  0.000e+000
-                      Temperature (deg C)  =  25.00
-                  Electrical balance (eq)  = -1.450e-009
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =   5
-                                  Total H  = 1.110124e+002
-                                  Total O  = 5.550973e+001
-
-----------------------------Distribution of species----------------------------
-
-                                               Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
-
-   OH-            1.049e-007  1.012e-007    -6.979    -6.995    -0.016     -4.11
-   H+             1.035e-007  1.000e-007    -6.985    -7.000    -0.015      0.00
-   H2O            5.551e+001  1.000e+000     1.744    -0.000     0.000     18.07
-H(0)         0.000e+000
-   H2             0.000e+000  0.000e+000   -44.394   -44.394     0.000     28.61
-K            1.000e-003
-   K+             1.000e-003  9.649e-004    -3.000    -3.016    -0.016      9.01
-N(-3)        0.000e+000
-   NH4+           0.000e+000  0.000e+000   -62.898   -62.914    -0.016     17.96
-   NH3            0.000e+000  0.000e+000   -65.158   -65.158     0.000     24.46
-N(0)         1.351e-019
-   N2             6.757e-020  6.759e-020   -19.170   -19.170     0.000     29.29
-N(3)         2.120e-016
-   NO2-           2.120e-016  2.045e-016   -15.674   -15.689    -0.016     24.97
-N(5)         1.000e-003
-   NO3-           1.000e-003  9.647e-004    -3.000    -3.016    -0.016     29.53
-O(0)         5.111e-004
-   O2             2.555e-004  2.556e-004    -3.593    -3.592     0.000     30.40
-
-------------------------------Saturation indices-------------------------------
-
-	Phase               SI   log IAP   log K(298 K,   1 atm)
-
-	H2(g)           -41.29    -44.39   -3.10  H2
-	H2O(g)           -1.50     -0.00    1.50  H2O
-	N2(g)           -15.99    -19.17   -3.18  N2
-	NH3(g)          -66.95    -65.16    1.80  NH3
-	O2(g)            -0.70     -3.59   -2.89  O2
-
-
-------------------
-End of simulation.
-------------------
-
-------------------------------------
-Reading input data for simulation 3.
-------------------------------------
-
-	PRINT
-	        reset false
-			status false
-	TRANSPORT
-	        cells  20
-	        shifts 5
-	        flow_direction  forward
-	        time_step       3600
-	        boundary_conditions   flux  flux
-	        diffusion_coefficient 0.0
-	        lengths         0.1
-	        dispersivities  0.015
-	        stagnant   1  6.8e-6  0.3        0.1
-	END
-WARNING: Cell-lengths were read for 1 cells. Last value is used till cell 20.
-WARNING: Dispersivities were read for 1 cells. Last value is used till cell 20.
-	SOLUTION 0  # Original solution with KNO3 reenters
-	        units   mmol/l
-	        pH       7.0
-	        pe      13.0   O2(g)    -0.7
-	        K        1.0
-	        N(5)     1.0
-	END
-	SELECTED_OUTPUT
-	        file   ex13a.sel
-	        reset  false
-	        solution
-	        distance       true
-	USER_PUNCH
-	        headings Cl_mmol Na_mmol
-	  10 PUNCH TOT("Cl")*1000, TOT("Na")*1000
-	TRANSPORT
-	        shifts 10
-	        punch_cells        1-20
-	        punch_frequency    10
-	USER_GRAPH 1 Examples 13A and 13C
-	        -headings 1st_Order Na Cl
-	        -chart_title "Dual Porosity, First Order and Finite Difference Approximations"
-	        -axis_titles "Distance, in meters" "Millimoles per kilogram water"
-	        -axis_scale x_axis 0 2
-	        -axis_scale y_axis 0 0.8
-	        -plot_concentration_vs x
-	  -start
-	  10 plot_xy -1, -1, line_width = 0, symbol_size = 0
-	  20 plot_xy dist, TOT("Na")*1000, color = Red, symbol = Square
-	  30 plot_xy dist, TOT("Cl")*1000, color = Green, symbol = Diamond, symbol_size = 7
-	  -end
-	END
-	PRINT
-	 user_graph false
-	TITLE Example 13C.--1 mmol/l NaCl/NO3 enters column with stagnant zones.
-	                    5 layer stagnant zone with finite differences.
-	SOLUTION 0    # 1 mmol/l NaCl
-	        units   mmol/l
-	        pH       7.0
-	        pe      13.0    O2(g)   -0.7
-	        Na       1.0    # Na has Retardation = 2
-	        Cl       1.0    # Cl has Retardation = 1, stagnant exchange
-	        N(5)     1.0    # NO3 is conservative
-	END
-	SOLUTION 1-121
-	        units   mmol/l
-	        pH       7.0
-	        pe      13.0   O2(g)    -0.7
-	        K        1.0
-	        N(5)     1.0
-	EXCHANGE_SPECIES # For linear exchange, make KX exch. coeff. equal to NaX
-	        K+ + X- = KX
-	        log_k   0.0
-	        gamma  3.5     0.015
-	EXCHANGE 1-121
-	        equilibrate  1
-	        X             1.e-3
-	END
-	PRINT
-	        reset false
-	MIX    1
-	    1  0.90712
-	   22  0.09288
-	MIX   22
-	    1  0.57098
-	   22  0.21656
-	   42  0.21246
-	MIX   42
-	   22  0.35027
-	   42  0.45270
-	   62  0.19703
-	MIX   62
-	   42  0.38368
-	   62  0.44579
-	   82  0.17053
-	MIX   82
-	   62  0.46286
-	   82  0.42143
-	  102  0.11571
-	MIX  102
-	   82  0.81000
-	  102  0.19000
-	MIX    2
-	    2  0.90712
-	   23  0.09288
-	MIX   23
-	    2  0.57098
-	   23  0.21656
-	   43  0.21246
-	MIX   43
-	   23  0.35027
-	   43  0.45270
-	   63  0.19703
-	MIX   63
-	   43  0.38368
-	   63  0.44579
-	   83  0.17053
-	MIX   83
-	   63  0.46286
-	   83  0.42143
-	  103  0.11571
-	MIX  103
-	   83  0.81000
-	  103  0.19000
-	MIX    3
-	    3  0.90712
-	   24  0.09288
-	MIX   24
-	    3  0.57098
-	   24  0.21656
-	   44  0.21246
-	MIX   44
-	   24  0.35027
-	   44  0.45270
-	   64  0.19703
-	MIX   64
-	   44  0.38368
-	   64  0.44579
-	   84  0.17053
-	MIX   84
-	   64  0.46286
-	   84  0.42143
-	  104  0.11571
-	MIX  104
-	   84  0.81000
-	  104  0.19000
-	MIX    4
-	    4  0.90712
-	   25  0.09288
-	MIX   25
-	    4  0.57098
-	   25  0.21656
-	   45  0.21246
-	MIX   45
-	   25  0.35027
-	   45  0.45270
-	   65  0.19703
-	MIX   65
-	   45  0.38368
-	   65  0.44579
-	   85  0.17053
-	MIX   85
-	   65  0.46286
-	   85  0.42143
-	  105  0.11571
-	MIX  105
-	   85  0.81000
-	  105  0.19000
-	MIX    5
-	    5  0.90712
-	   26  0.09288
-	MIX   26
-	    5  0.57098
-	   26  0.21656
-	   46  0.21246
-	MIX   46
-	   26  0.35027
-	   46  0.45270
-	   66  0.19703
-	MIX   66
-	   46  0.38368
-	   66  0.44579
-	   86  0.17053
-	MIX   86
-	   66  0.46286
-	   86  0.42143
-	  106  0.11571
-	MIX  106
-	   86  0.81000
-	  106  0.19000
-	MIX    6
-	    6  0.90712
-	   27  0.09288
-	MIX   27
-	    6  0.57098
-	   27  0.21656
-	   47  0.21246
-	MIX   47
-	   27  0.35027
-	   47  0.45270
-	   67  0.19703
-	MIX   67
-	   47  0.38368
-	   67  0.44579
-	   87  0.17053
-	MIX   87
-	   67  0.46286
-	   87  0.42143
-	  107  0.11571
-	MIX  107
-	   87  0.81000
-	  107  0.19000
-	MIX    7
-	    7  0.90712
-	   28  0.09288
-	MIX   28
-	    7  0.57098
-	   28  0.21656
-	   48  0.21246
-	MIX   48
-	   28  0.35027
-	   48  0.45270
-	   68  0.19703
-	MIX   68
-	   48  0.38368
-	   68  0.44579
-	   88  0.17053
-	MIX   88
-	   68  0.46286
-	   88  0.42143
-	  108  0.11571
-	MIX  108
-	   88  0.81000
-	  108  0.19000
-	MIX    8
-	    8  0.90712
-	   29  0.09288
-	MIX   29
-	    8  0.57098
-	   29  0.21656
-	   49  0.21246
-	MIX   49
-	   29  0.35027
-	   49  0.45270
-	   69  0.19703
-	MIX   69
-	   49  0.38368
-	   69  0.44579
-	   89  0.17053
-	MIX   89
-	   69  0.46286
-	   89  0.42143
-	  109  0.11571
-	MIX  109
-	   89  0.81000
-	  109  0.19000
-	MIX    9
-	    9  0.90712
-	   30  0.09288
-	MIX   30
-	    9  0.57098
-	   30  0.21656
-	   50  0.21246
-	MIX   50
-	   30  0.35027
-	   50  0.45270
-	   70  0.19703
-	MIX   70
-	   50  0.38368
-	   70  0.44579
-	   90  0.17053
-	MIX   90
-	   70  0.46286
-	   90  0.42143
-	  110  0.11571
-	MIX  110
-	   90  0.81000
-	  110  0.19000
-	MIX   10
-	   10  0.90712
-	   31  0.09288
-	MIX   31
-	   10  0.57098
-	   31  0.21656
-	   51  0.21246
-	MIX   51
-	   31  0.35027
-	   51  0.45270
-	   71  0.19703
-	MIX   71
-	   51  0.38368
-	   71  0.44579
-	   91  0.17053
-	MIX   91
-	   71  0.46286
-	   91  0.42143
-	  111  0.11571
-	MIX  111
-	   91  0.81000
-	  111  0.19000
-	MIX   11
-	   11  0.90712
-	   32  0.09288
-	MIX   32
-	   11  0.57098
-	   32  0.21656
-	   52  0.21246
-	MIX   52
-	   32  0.35027
-	   52  0.45270
-	   72  0.19703
-	MIX   72
-	   52  0.38368
-	   72  0.44579
-	   92  0.17053
-	MIX   92
-	   72  0.46286
-	   92  0.42143
-	  112  0.11571
-	MIX  112
-	   92  0.81000
-	  112  0.19000
-	MIX   12
-	   12  0.90712
-	   33  0.09288
-	MIX   33
-	   12  0.57098
-	   33  0.21656
-	   53  0.21246
-	MIX   53
-	   33  0.35027
-	   53  0.45270
-	   73  0.19703
-	MIX   73
-	   53  0.38368
-	   73  0.44579
-	   93  0.17053
-	MIX   93
-	   73  0.46286
-	   93  0.42143
-	  113  0.11571
-	MIX  113
-	   93  0.81000
-	  113  0.19000
-	MIX   13
-	   13  0.90712
-	   34  0.09288
-	MIX   34
-	   13  0.57098
-	   34  0.21656
-	   54  0.21246
-	MIX   54
-	   34  0.35027
-	   54  0.45270
-	   74  0.19703
-	MIX   74
-	   54  0.38368
-	   74  0.44579
-	   94  0.17053
-	MIX   94
-	   74  0.46286
-	   94  0.42143
-	  114  0.11571
-	MIX  114
-	   94  0.81000
-	  114  0.19000
-	MIX   14
-	   14  0.90712
-	   35  0.09288
-	MIX   35
-	   14  0.57098
-	   35  0.21656
-	   55  0.21246
-	MIX   55
-	   35  0.35027
-	   55  0.45270
-	   75  0.19703
-	MIX   75
-	   55  0.38368
-	   75  0.44579
-	   95  0.17053
-	MIX   95
-	   75  0.46286
-	   95  0.42143
-	  115  0.11571
-	MIX  115
-	   95  0.81000
-	  115  0.19000
-	MIX   15
-	   15  0.90712
-	   36  0.09288
-	MIX   36
-	   15  0.57098
-	   36  0.21656
-	   56  0.21246
-	MIX   56
-	   36  0.35027
-	   56  0.45270
-	   76  0.19703
-	MIX   76
-	   56  0.38368
-	   76  0.44579
-	   96  0.17053
-	MIX   96
-	   76  0.46286
-	   96  0.42143
-	  116  0.11571
-	MIX  116
-	   96  0.81000
-	  116  0.19000
-	MIX   16
-	   16  0.90712
-	   37  0.09288
-	MIX   37
-	   16  0.57098
-	   37  0.21656
-	   57  0.21246
-	MIX   57
-	   37  0.35027
-	   57  0.45270
-	   77  0.19703
-	MIX   77
-	   57  0.38368
-	   77  0.44579
-	   97  0.17053
-	MIX   97
-	   77  0.46286
-	   97  0.42143
-	  117  0.11571
-	MIX  117
-	   97  0.81000
-	  117  0.19000
-	MIX   17
-	   17  0.90712
-	   38  0.09288
-	MIX   38
-	   17  0.57098
-	   38  0.21656
-	   58  0.21246
-	MIX   58
-	   38  0.35027
-	   58  0.45270
-	   78  0.19703
-	MIX   78
-	   58  0.38368
-	   78  0.44579
-	   98  0.17053
-	MIX   98
-	   78  0.46286
-	   98  0.42143
-	  118  0.11571
-	MIX  118
-	   98  0.81000
-	  118  0.19000
-	MIX   18
-	   18  0.90712
-	   39  0.09288
-	MIX   39
-	   18  0.57098
-	   39  0.21656
-	   59  0.21246
-	MIX   59
-	   39  0.35027
-	   59  0.45270
-	   79  0.19703
-	MIX   79
-	   59  0.38368
-	   79  0.44579
-	   99  0.17053
-	MIX   99
-	   79  0.46286
-	   99  0.42143
-	  119  0.11571
-	MIX  119
-	   99  0.81000
-	  119  0.19000
-	MIX   19
-	   19  0.90712
-	   40  0.09288
-	MIX   40
-	   19  0.57098
-	   40  0.21656
-	   60  0.21246
-	MIX   60
-	   40  0.35027
-	   60  0.45270
-	   80  0.19703
-	MIX   80
-	   60  0.38368
-	   80  0.44579
-	  100  0.17053
-	MIX  100
-	   80  0.46286
-	  100  0.42143
-	  120  0.11571
-	MIX  120
-	  100  0.81000
-	  120  0.19000
-	MIX   20
-	   20  0.90712
-	   41  0.09288
-	MIX   41
-	   20  0.57098
-	   41  0.21656
-	   61  0.21246
-	MIX   61
-	   41  0.35027
-	   61  0.45270
-	   81  0.19703
-	MIX   81
-	   61  0.38368
-	   81  0.44579
-	  101  0.17053
-	MIX  101
-	   81  0.46286
-	  101  0.42143
-	  121  0.11571
-	MIX  121
-	  101  0.81000
-	  121  0.19000
-	TRANSPORT
-	        cells  20
-	        shifts 5
-	        flow_direction  forward
-	        time_step       3600
-	        boundary_conditions   flux  flux
-	        diffusion_coefficient 0.0
-	        lengths         0.1
-	        dispersivities  0.015
-	      stagnant        5
-	END
-WARNING: Cell-lengths were read for 1 cells. Last value is used till cell 20.
-WARNING: Dispersivities were read for 1 cells. Last value is used till cell 20.
-	SOLUTION 0  # Original solution reenters
-	        units   mmol/l
-	        pH       7.0
-	        pe      13.0   O2(g)    -0.7
-	        K        1.0
-	        N(5)     1.0
-	END
-	PRINT
-	 user_graph true
-	SELECTED_OUTPUT
-	        file   ex13c.sel
-	        reset  false
-	        distance       true
-	        solution
-	USER_PUNCH
-	        headings Cl_mmol Na_mmol
-	  10 PUNCH TOT("Cl")*1000, TOT("Na")*1000
-	TRANSPORT
-	        shifts  10
-	        punch_cells        1-20
-	        punch_frequency    10
-	USER_GRAPH 1
-	        -headings Finite_Diff Na Cl
-	  -start
-	  10 plot_xy -1, -1, line_width = 0, symbol_size = 0
-	  20 plot_xy dist, TOT("Na")*1000, color = Red, symbol = Plus
-	  30 plot_xy dist, TOT("Cl")*1000, color = Green, symbol = Plus
-	  -end
-	END
--------------------------------
-End of Run after 1.566 Seconds.
--------------------------------
-
diff --git a/examples_pc/ex13b.out b/examples_pc/ex13b.out
deleted file mode 100644
index e8d1c53c..00000000
--- a/examples_pc/ex13b.out
+++ /dev/null
@@ -1,456 +0,0 @@
-   Input file: ..\examples\ex13b
-  Output file: ex13b.out
-Database file: ..\database\phreeqc.dat
-
-------------------
-Reading data base.
-------------------
-
-	SOLUTION_MASTER_SPECIES
-	SOLUTION_SPECIES
-	PHASES
-	EXCHANGE_MASTER_SPECIES
-	EXCHANGE_SPECIES
-	SURFACE_MASTER_SPECIES
-	SURFACE_SPECIES
-	RATES
-	END
-------------------------------------
-Reading input data for simulation 1.
-------------------------------------
-
-	TITLE Example 13B.--1 mmol/l NaCl/NO3 enters column with stagnant zones.
-	                    Explicit definition of first-order exchange factors.
-	SOLUTION 0    # 1 mmol/l NaCl
-	   units   mmol/l
-	   pH       7.0
-	   pe      13.0    O2(g)   -0.7
-	   Na       1.0    # Na has Retardation = 2
-	   Cl       1.0    # Cl has Retardation = 1, stagnant exchange
-	   N(5)     1.0    # NO3 is conservative
-	END
------
-TITLE
------
-
- Example 13B.--1 mmol/l NaCl/NO3 enters column with stagnant zones.
-                    Explicit definition of first-order exchange factors.
-
--------------------------------------------
-Beginning of initial solution calculations.
--------------------------------------------
-
-Initial solution 0.	
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	Cl               1.000e-003  1.000e-003
-	N(5)             1.000e-003  1.000e-003
-	Na               1.000e-003  1.000e-003
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   7.000    
-                                       pe  =  13.622      Equilibrium with O2(g)
-       Specific Conductance (uS/cm, 25 oC) = 192
-                          Density (g/cm3)  =   0.99712
-                               Volume (L)  =   1.00302
-                        Activity of water  =   1.000
-                           Ionic strength  =  1.500e-003
-                       Mass of water (kg)  =  1.000e+000
-                 Total alkalinity (eq/kg)  =  1.549e-009
-                    Total carbon (mol/kg)  =  0.000e+000
-                       Total CO2 (mol/kg)  =  0.000e+000
-                      Temperature (deg C)  =  25.00
-                  Electrical balance (eq)  = -1.000e-003
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  = -33.33
-                               Iterations  =   3
-                                  Total H  = 1.110124e+002
-                                  Total O  = 5.550973e+001
-
-----------------------------Distribution of species----------------------------
-
-                                               Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
-
-   OH-            1.057e-007  1.012e-007    -6.976    -6.995    -0.019     -4.10
-   H+             1.042e-007  1.000e-007    -6.982    -7.000    -0.018      0.00
-   H2O            5.551e+001  9.999e-001     1.744    -0.000     0.000     18.07
-Cl           1.000e-003
-   Cl-            1.000e-003  9.576e-004    -3.000    -3.019    -0.019     18.08
-H(0)         0.000e+000
-   H2             0.000e+000  0.000e+000   -44.394   -44.394     0.000     28.61
-N(5)         1.000e-003
-   NO3-           1.000e-003  9.572e-004    -3.000    -3.019    -0.019     29.54
-Na           1.000e-003
-   Na+            1.000e-003  9.580e-004    -3.000    -3.019    -0.019     -1.38
-   NaOH           9.693e-021  9.696e-021   -20.014   -20.013     0.000     (0)  
-O(0)         5.110e-004
-   O2             2.555e-004  2.556e-004    -3.593    -3.592     0.000     30.40
-
-------------------------------Saturation indices-------------------------------
-
-	Phase               SI   log IAP   log K(298 K,   1 atm)
-
-	H2(g)           -41.29    -44.39   -3.10  H2
-	H2O(g)           -1.50     -0.00    1.50  H2O
-	Halite           -7.61     -6.04    1.57  NaCl
-	O2(g)            -0.70     -3.59   -2.89  O2	 Pressure   0.2 atm, phi 1.000.
-
-
-------------------
-End of simulation.
-------------------
-
-------------------------------------
-Reading input data for simulation 2.
-------------------------------------
-
-	SOLUTION 1-41  # Column with KNO3
-	   units   mmol/l
-	   pH       7.0
-	   pe      13.0   O2(g)    -0.7
-	   K        1.0
-	   N(5)     1.0
-	EXCHANGE_SPECIES # For linear exchange, make KX exch. coeff. equal to NaX
-	   K+ + X- = KX
-	   log_k   0.0
-	   gamma  3.5     0.015
-	EXCHANGE 1-41
-	   equilibrate  1
-	   X       1.e-3
-	END
--------------------------------------------
-Beginning of initial solution calculations.
--------------------------------------------
-
-Initial solution 1.	
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	K                1.000e-003  1.000e-003
-	N(5)             1.000e-003  1.000e-003
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   7.000    
-                                       pe  =  13.622      Equilibrium with O2(g)
-       Specific Conductance (uS/cm, 25 oC) = 141
-                          Density (g/cm3)  =   0.99711
-                               Volume (L)  =   1.00301
-                        Activity of water  =   1.000
-                           Ionic strength  =  1.000e-003
-                       Mass of water (kg)  =  1.000e+000
-                 Total alkalinity (eq/kg)  =  1.450e-009
-                    Total carbon (mol/kg)  =  0.000e+000
-                       Total CO2 (mol/kg)  =  0.000e+000
-                      Temperature (deg C)  =  25.00
-                  Electrical balance (eq)  = -1.450e-009
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =   3
-                                  Total H  = 1.110124e+002
-                                  Total O  = 5.550973e+001
-
-----------------------------Distribution of species----------------------------
-
-                                               Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
-
-   OH-            1.049e-007  1.012e-007    -6.979    -6.995    -0.016     -4.11
-   H+             1.035e-007  1.000e-007    -6.985    -7.000    -0.015      0.00
-   H2O            5.551e+001  1.000e+000     1.744    -0.000     0.000     18.07
-H(0)         0.000e+000
-   H2             0.000e+000  0.000e+000   -44.394   -44.394     0.000     28.61
-K            1.000e-003
-   K+             1.000e-003  9.649e-004    -3.000    -3.016    -0.016      9.01
-N(5)         1.000e-003
-   NO3-           1.000e-003  9.647e-004    -3.000    -3.016    -0.016     29.53
-O(0)         5.111e-004
-   O2             2.555e-004  2.556e-004    -3.593    -3.592     0.000     30.40
-
-------------------------------Saturation indices-------------------------------
-
-	Phase               SI   log IAP   log K(298 K,   1 atm)
-
-	H2(g)           -41.29    -44.39   -3.10  H2
-	H2O(g)           -1.50     -0.00    1.50  H2O
-	O2(g)            -0.70     -3.59   -2.89  O2	 Pressure   0.2 atm, phi 1.000.
-
-
--------------------------------------------------------
-Beginning of initial exchange-composition calculations.
--------------------------------------------------------
-
-Exchange 1.	
-
-X               1.000e-003 mol
-
-	                               Equiv-    Equivalent      Log 
-	Species             Moles      alents      Fraction     Gamma
-
-	KX               1.000e-003  1.000e-003  1.000e+000    -0.016
-
------------------------------------------
-Beginning of batch-reaction calculations.
------------------------------------------
-
-Reaction step 1.
-
-Using solution 1.	
-Using exchange 1.	Exchange assemblage after simulation 2.
-
------------------------------Exchange composition------------------------------
-
-X               1.000e-003 mol
-
-	                               Equiv-    Equivalent      Log 
-	Species             Moles      alents      Fraction     Gamma
-
-	KX               1.000e-003  1.000e-003  1.000e+000    -0.016
-	NH4X             5.034e-063  5.034e-063  5.034e-060    -0.016
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	K                1.000e-003  1.000e-003
-	N                1.000e-003  1.000e-003
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   7.000      Charge balance
-                                       pe  =  13.622      Adjusted to redox equilibrium
-       Specific Conductance (uS/cm, 25 oC) = 141
-                          Density (g/cm3)  =   0.99711
-                               Volume (L)  =   1.00301
-                        Activity of water  =   1.000
-                           Ionic strength  =  1.000e-003
-                       Mass of water (kg)  =  1.000e+000
-                 Total alkalinity (eq/kg)  =  1.450e-009
-                    Total carbon (mol/kg)  =  0.000e+000
-                       Total CO2 (mol/kg)  =  0.000e+000
-                      Temperature (deg C)  =  25.00
-                  Electrical balance (eq)  = -1.450e-009
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =   5
-                                  Total H  = 1.110124e+002
-                                  Total O  = 5.550973e+001
-
-----------------------------Distribution of species----------------------------
-
-                                               Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
-
-   OH-            1.049e-007  1.012e-007    -6.979    -6.995    -0.016     -4.11
-   H+             1.035e-007  1.000e-007    -6.985    -7.000    -0.015      0.00
-   H2O            5.551e+001  1.000e+000     1.744    -0.000     0.000     18.07
-H(0)         0.000e+000
-   H2             0.000e+000  0.000e+000   -44.394   -44.394     0.000     28.61
-K            1.000e-003
-   K+             1.000e-003  9.649e-004    -3.000    -3.016    -0.016      9.01
-N(-3)        0.000e+000
-   NH4+           0.000e+000  0.000e+000   -62.898   -62.914    -0.016     17.96
-   NH3            0.000e+000  0.000e+000   -65.158   -65.158     0.000     24.46
-N(0)         1.351e-019
-   N2             6.757e-020  6.759e-020   -19.170   -19.170     0.000     29.29
-N(3)         2.120e-016
-   NO2-           2.120e-016  2.045e-016   -15.674   -15.689    -0.016     24.97
-N(5)         1.000e-003
-   NO3-           1.000e-003  9.647e-004    -3.000    -3.016    -0.016     29.53
-O(0)         5.111e-004
-   O2             2.555e-004  2.556e-004    -3.593    -3.592     0.000     30.40
-
-------------------------------Saturation indices-------------------------------
-
-	Phase               SI   log IAP   log K(298 K,   1 atm)
-
-	H2(g)           -41.29    -44.39   -3.10  H2
-	H2O(g)           -1.50     -0.00    1.50  H2O
-	N2(g)           -15.99    -19.17   -3.18  N2
-	NH3(g)          -66.95    -65.16    1.80  NH3
-	O2(g)            -0.70     -3.59   -2.89  O2
-
-
-------------------
-End of simulation.
-------------------
-
-------------------------------------
-Reading input data for simulation 3.
-------------------------------------
-
-	PRINT
-	        reset false
-			status false
-	MIX  1
-	  1 .93038
-	      22 .06962       
-	MIX  2
-	         2 .93038
-	      23 .06962
-	MIX  3
-	  3 .93038
-	      24 .06962       
-	MIX  4
-	         4 .93038
-	      25 .06962
-	MIX  5
-	  5 .93038
-	      26 .06962       
-	MIX  6
-	         6 .93038
-	      27 .06962
-	MIX  7
-	  7 .93038
-	      28 .06962       
-	MIX  8
-	         8 .93038
-	      29 .06962
-	MIX  9
-	  9 .93038
-	      30 .06962       
-	MIX 10
-	        10 .93038
-	      31 .06962
-	MIX 11
-	 11 .93038
-	      32 .06962       
-	MIX 12
-	        12 .93038
-	      33 .06962
-	MIX 13
-	 13 .93038
-	      34 .06962       
-	MIX 14
-	        14 .93038
-	      35 .06962
-	MIX 15
-	 15 .93038
-	      36 .06962       
-	MIX 16
-	        16 .93038
-	      37 .06962
-	MIX 17
-	 17 .93038
-	      38 .06962       
-	MIX 18
-	        18 .93038
-	      39 .06962
-	MIX 19
-	 19 .93038
-	      40 .06962       
-	MIX 20
-	        20 .93038
-	      41 .06962
-	MIX 22
-	  1 .20886
-	      22 .79114       
-	MIX 23
-	         2 .20886
-	      23 .79114
-	MIX 24
-	  3 .20886
-	      24 .79114       
-	MIX 25
-	         4 .20886
-	      25 .79114
-	MIX 26
-	  5 .20886
-	      26 .79114       
-	MIX 27
-	         6 .20886
-	      27 .79114
-	MIX 28
-	  7 .20886
-	      28 .79114       
-	MIX 29
-	         8 .20886
-	      29 .79114
-	MIX 30
-	  9 .20886
-	      30 .79114       
-	MIX 31
-	        10 .20886
-	      31 .79114
-	MIX 32
-	 11 .20886
-	      32 .79114       
-	MIX 33
-	        12 .20886
-	      33 .79114
-	MIX 34
-	 13 .20886
-	      34 .79114       
-	MIX 35
-	        14 .20886
-	      35 .79114
-	MIX 36
-	 15 .20886
-	      36 .79114       
-	MIX 37
-	        16 .20886
-	      37 .79114
-	MIX 38
-	 17 .20886
-	      38 .79114       
-	MIX 39
-	        18 .20886
-	      39 .79114
-	MIX 40
-	 19 .20886
-	      40 .79114       
-	MIX 41
-	        20 .20886
-	      41 .79114
-	TRANSPORT
-	   cells  20
-	   shifts 5
-	   flow_direction  forward
-	   time_step       3600
-	   boundary_conditions   flux  flux
-	   diffusion_coefficient 0.0
-	   lengths         0.1
-	   dispersivities  0.015
-	   stagnant        1
-	END
-WARNING: Cell-lengths were read for 1 cells. Last value is used till cell 20.
-WARNING: Dispersivities were read for 1 cells. Last value is used till cell 20.
-	SOLUTION 0  # Original solution reenters
-	   units   mmol/l
-	   pH       7.0
-	   pe      13.0   O2(g)    -0.7
-	   K        1.0
-	   N(5)     1.0
-	END
-	SELECTED_OUTPUT
-	   file   ex13b.sel
-	   reset  false
-	   distance       true
-	   solution
-	USER_PUNCH
-	   headings Cl_mmol Na_mmol
-	  10 PUNCH TOT("Cl")*1000, TOT("Na")*1000
-	TRANSPORT
-	   shifts  10
-	   punch_cells        1-20
-	   punch_frequency    10
-	USER_GRAPH 1 Example 13B
-	   -headings Distance Na Cl
-	   -chart_title "Dual Porosity, First-Order Exchange with Explicit Mixing Factors"
-	   -axis_titles "Distance, in meters" "Millimoles per kilogram water"
-	   -axis_scale x_axis 0 2
-	   -axis_scale y_axis 0 0.8
-	   -plot_concentration_vs x
-	   -start
-	  10 GRAPH_X DIST
-	  20 GRAPH_Y TOT("Na")*1000 TOT("Cl")*1000
-	   -end
-	END
--------------------------------
-End of Run after 0.963 Seconds.
--------------------------------
-
diff --git a/examples_pc/ex13b.sel b/examples_pc/ex13b.sel
deleted file mode 100644
index cb2d8382..00000000
--- a/examples_pc/ex13b.sel
+++ /dev/null
@@ -1,41 +0,0 @@
-        soln	      dist_x	     Cl_mmol	     Na_mmol	
-           1	        0.05	 9.6495e-001	 8.8504e-001	
-           2	        0.15	 9.1812e-001	 6.9360e-001	
-           3	        0.25	 8.4451e-001	 4.3288e-001	
-           4	        0.35	 7.1652e-001	 1.9734e-001	
-           5	        0.45	 4.9952e-001	 6.0705e-002	
-           6	        0.55	 2.4048e-001	 1.1785e-002	
-           7	        0.65	 7.2813e-002	 1.4039e-003	
-           8	        0.75	 1.3132e-002	 9.9324e-005	
-           9	        0.85	 1.2882e-003	 3.8318e-006	
-          10	        0.95	 5.2941e-005	 6.2140e-008	
-          11	        1.05	 0.0000e+000	 0.0000e+000	
-          12	        1.15	 0.0000e+000	 0.0000e+000	
-          13	        1.25	 0.0000e+000	 0.0000e+000	
-          14	        1.35	 0.0000e+000	 0.0000e+000	
-          15	        1.45	 0.0000e+000	 0.0000e+000	
-          16	        1.55	 0.0000e+000	 0.0000e+000	
-          17	        1.65	 0.0000e+000	 0.0000e+000	
-          18	        1.75	 0.0000e+000	 0.0000e+000	
-          19	        1.85	 0.0000e+000	 0.0000e+000	
-          20	        1.95	 0.0000e+000	 0.0000e+000	
-           1	        0.05	 7.5889e-003	 2.0249e-002	
-           2	        0.15	 1.7993e-002	 5.0943e-002	
-           3	        0.25	 3.3135e-002	 1.0209e-001	
-           4	        0.35	 5.3590e-002	 1.7480e-001	
-           5	        0.45	 8.0158e-002	 2.5484e-001	
-           6	        0.55	 1.1395e-001	 3.1308e-001	
-           7	        0.65	 1.5766e-001	 3.2277e-001	
-           8	        0.75	 2.1666e-001	 2.7969e-001	
-           9	        0.85	 2.9573e-001	 2.0468e-001	
-          10	        0.95	 3.8768e-001	 1.2727e-001	
-          11	        1.05	 4.6467e-001	 6.7581e-002	
-          12	        1.15	 4.9243e-001	 3.0745e-002	
-          13	        1.25	 4.5811e-001	 1.1988e-002	
-          14	        1.35	 3.7620e-001	 3.9981e-003	
-          15	        1.45	 2.7323e-001	 1.1366e-003	
-          16	        1.55	 1.7416e-001	 2.7440e-004	
-          17	        1.65	 9.6075e-002	 5.6039e-005	
-          18	        1.75	 4.5211e-002	 9.6477e-006	
-          19	        1.85	 1.7934e-002	 1.3954e-006	
-          20	        1.95	 6.4870e-003	 1.7678e-007	
diff --git a/examples_pc/ex13c.out b/examples_pc/ex13c.out
deleted file mode 100644
index 5b29794e..00000000
--- a/examples_pc/ex13c.out
+++ /dev/null
@@ -1,776 +0,0 @@
-   Input file: ..\examples\ex13c
-  Output file: ex13c.out
-Database file: ..\database\phreeqc.dat
-
-------------------
-Reading data base.
-------------------
-
-	SOLUTION_MASTER_SPECIES
-	SOLUTION_SPECIES
-	PHASES
-	EXCHANGE_MASTER_SPECIES
-	EXCHANGE_SPECIES
-	SURFACE_MASTER_SPECIES
-	SURFACE_SPECIES
-	RATES
-	END
-------------------------------------
-Reading input data for simulation 1.
-------------------------------------
-
-	TITLE Example 13C.--1 mmol/l NaCl/NO3 enters column with stagnant zones.
-	                    5 layer stagnant zone with finite differences.
-	SOLUTION 0    # 1 mmol/l NaCl
-	   units   mmol/l
-	   pH       7.0
-	   pe      13.0    O2(g)   -0.7
-	   Na       1.0    # Na has Retardation = 2
-	   Cl       1.0    # Cl has Retardation = 1, stagnant exchange
-	   N(5)     1.0    # NO3 is conservative
-	END
------
-TITLE
------
-
- Example 13C.--1 mmol/l NaCl/NO3 enters column with stagnant zones.
-                    5 layer stagnant zone with finite differences.
-
--------------------------------------------
-Beginning of initial solution calculations.
--------------------------------------------
-
-Initial solution 0.	
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	Cl               1.000e-003  1.000e-003
-	N(5)             1.000e-003  1.000e-003
-	Na               1.000e-003  1.000e-003
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   7.000    
-                                       pe  =  13.622      Equilibrium with O2(g)
-       Specific Conductance (uS/cm, 25 oC) = 192
-                          Density (g/cm3)  =   0.99712
-                               Volume (L)  =   1.00302
-                        Activity of water  =   1.000
-                           Ionic strength  =  1.500e-003
-                       Mass of water (kg)  =  1.000e+000
-                 Total alkalinity (eq/kg)  =  1.549e-009
-                    Total carbon (mol/kg)  =  0.000e+000
-                       Total CO2 (mol/kg)  =  0.000e+000
-                      Temperature (deg C)  =  25.00
-                  Electrical balance (eq)  = -1.000e-003
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  = -33.33
-                               Iterations  =   3
-                                  Total H  = 1.110124e+002
-                                  Total O  = 5.550973e+001
-
-----------------------------Distribution of species----------------------------
-
-                                               Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
-
-   OH-            1.057e-007  1.012e-007    -6.976    -6.995    -0.019     -4.10
-   H+             1.042e-007  1.000e-007    -6.982    -7.000    -0.018      0.00
-   H2O            5.551e+001  9.999e-001     1.744    -0.000     0.000     18.07
-Cl           1.000e-003
-   Cl-            1.000e-003  9.576e-004    -3.000    -3.019    -0.019     18.08
-H(0)         0.000e+000
-   H2             0.000e+000  0.000e+000   -44.394   -44.394     0.000     28.61
-N(5)         1.000e-003
-   NO3-           1.000e-003  9.572e-004    -3.000    -3.019    -0.019     29.54
-Na           1.000e-003
-   Na+            1.000e-003  9.580e-004    -3.000    -3.019    -0.019     -1.38
-   NaOH           9.693e-021  9.696e-021   -20.014   -20.013     0.000     (0)  
-O(0)         5.110e-004
-   O2             2.555e-004  2.556e-004    -3.593    -3.592     0.000     30.40
-
-------------------------------Saturation indices-------------------------------
-
-	Phase               SI   log IAP   log K(298 K,   1 atm)
-
-	H2(g)           -41.29    -44.39   -3.10  H2
-	H2O(g)           -1.50     -0.00    1.50  H2O
-	Halite           -7.61     -6.04    1.57  NaCl
-	O2(g)            -0.70     -3.59   -2.89  O2	 Pressure   0.2 atm, phi 1.000.
-
-
-------------------
-End of simulation.
-------------------
-
-------------------------------------
-Reading input data for simulation 2.
-------------------------------------
-
-	SOLUTION 1-121
-	   units   mmol/l
-	   pH       7.0
-	   pe      13.0   O2(g)    -0.7
-	   K        1.0
-	   N(5)     1.0
-	EXCHANGE_SPECIES # For linear exchange, make KX exch. coeff. equal to NaX
-	   K+ + X- = KX
-	   log_k   0.0
-	   gamma  3.5     0.015
-	EXCHANGE 1-121
-	   equilibrate  1
-	   X             1.e-3
-	END
--------------------------------------------
-Beginning of initial solution calculations.
--------------------------------------------
-
-Initial solution 1.	
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	K                1.000e-003  1.000e-003
-	N(5)             1.000e-003  1.000e-003
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   7.000    
-                                       pe  =  13.622      Equilibrium with O2(g)
-       Specific Conductance (uS/cm, 25 oC) = 141
-                          Density (g/cm3)  =   0.99711
-                               Volume (L)  =   1.00301
-                        Activity of water  =   1.000
-                           Ionic strength  =  1.000e-003
-                       Mass of water (kg)  =  1.000e+000
-                 Total alkalinity (eq/kg)  =  1.450e-009
-                    Total carbon (mol/kg)  =  0.000e+000
-                       Total CO2 (mol/kg)  =  0.000e+000
-                      Temperature (deg C)  =  25.00
-                  Electrical balance (eq)  = -1.450e-009
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =   3
-                                  Total H  = 1.110124e+002
-                                  Total O  = 5.550973e+001
-
-----------------------------Distribution of species----------------------------
-
-                                               Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
-
-   OH-            1.049e-007  1.012e-007    -6.979    -6.995    -0.016     -4.11
-   H+             1.035e-007  1.000e-007    -6.985    -7.000    -0.015      0.00
-   H2O            5.551e+001  1.000e+000     1.744    -0.000     0.000     18.07
-H(0)         0.000e+000
-   H2             0.000e+000  0.000e+000   -44.394   -44.394     0.000     28.61
-K            1.000e-003
-   K+             1.000e-003  9.649e-004    -3.000    -3.016    -0.016      9.01
-N(5)         1.000e-003
-   NO3-           1.000e-003  9.647e-004    -3.000    -3.016    -0.016     29.53
-O(0)         5.111e-004
-   O2             2.555e-004  2.556e-004    -3.593    -3.592     0.000     30.40
-
-------------------------------Saturation indices-------------------------------
-
-	Phase               SI   log IAP   log K(298 K,   1 atm)
-
-	H2(g)           -41.29    -44.39   -3.10  H2
-	H2O(g)           -1.50     -0.00    1.50  H2O
-	O2(g)            -0.70     -3.59   -2.89  O2	 Pressure   0.2 atm, phi 1.000.
-
-
--------------------------------------------------------
-Beginning of initial exchange-composition calculations.
--------------------------------------------------------
-
-Exchange 1.	
-
-X               1.000e-003 mol
-
-	                               Equiv-    Equivalent      Log 
-	Species             Moles      alents      Fraction     Gamma
-
-	KX               1.000e-003  1.000e-003  1.000e+000    -0.016
-
------------------------------------------
-Beginning of batch-reaction calculations.
------------------------------------------
-
-Reaction step 1.
-
-Using solution 1.	
-Using exchange 1.	Exchange assemblage after simulation 2.
-
------------------------------Exchange composition------------------------------
-
-X               1.000e-003 mol
-
-	                               Equiv-    Equivalent      Log 
-	Species             Moles      alents      Fraction     Gamma
-
-	KX               1.000e-003  1.000e-003  1.000e+000    -0.016
-	NH4X             5.034e-063  5.034e-063  5.034e-060    -0.016
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	K                1.000e-003  1.000e-003
-	N                1.000e-003  1.000e-003
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   7.000      Charge balance
-                                       pe  =  13.622      Adjusted to redox equilibrium
-       Specific Conductance (uS/cm, 25 oC) = 141
-                          Density (g/cm3)  =   0.99711
-                               Volume (L)  =   1.00301
-                        Activity of water  =   1.000
-                           Ionic strength  =  1.000e-003
-                       Mass of water (kg)  =  1.000e+000
-                 Total alkalinity (eq/kg)  =  1.450e-009
-                    Total carbon (mol/kg)  =  0.000e+000
-                       Total CO2 (mol/kg)  =  0.000e+000
-                      Temperature (deg C)  =  25.00
-                  Electrical balance (eq)  = -1.450e-009
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =   5
-                                  Total H  = 1.110124e+002
-                                  Total O  = 5.550973e+001
-
-----------------------------Distribution of species----------------------------
-
-                                               Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
-
-   OH-            1.049e-007  1.012e-007    -6.979    -6.995    -0.016     -4.11
-   H+             1.035e-007  1.000e-007    -6.985    -7.000    -0.015      0.00
-   H2O            5.551e+001  1.000e+000     1.744    -0.000     0.000     18.07
-H(0)         0.000e+000
-   H2             0.000e+000  0.000e+000   -44.394   -44.394     0.000     28.61
-K            1.000e-003
-   K+             1.000e-003  9.649e-004    -3.000    -3.016    -0.016      9.01
-N(-3)        0.000e+000
-   NH4+           0.000e+000  0.000e+000   -62.898   -62.914    -0.016     17.96
-   NH3            0.000e+000  0.000e+000   -65.158   -65.158     0.000     24.46
-N(0)         1.351e-019
-   N2             6.757e-020  6.759e-020   -19.170   -19.170     0.000     29.29
-N(3)         2.120e-016
-   NO2-           2.120e-016  2.045e-016   -15.674   -15.689    -0.016     24.97
-N(5)         1.000e-003
-   NO3-           1.000e-003  9.647e-004    -3.000    -3.016    -0.016     29.53
-O(0)         5.111e-004
-   O2             2.555e-004  2.556e-004    -3.593    -3.592     0.000     30.40
-
-------------------------------Saturation indices-------------------------------
-
-	Phase               SI   log IAP   log K(298 K,   1 atm)
-
-	H2(g)           -41.29    -44.39   -3.10  H2
-	H2O(g)           -1.50     -0.00    1.50  H2O
-	N2(g)           -15.99    -19.17   -3.18  N2
-	NH3(g)          -66.95    -65.16    1.80  NH3
-	O2(g)            -0.70     -3.59   -2.89  O2
-
-
-------------------
-End of simulation.
-------------------
-
-------------------------------------
-Reading input data for simulation 3.
-------------------------------------
-
-	PRINT
-	   reset false
-	   status false
-	MIX    1
-	    1  0.90712
-	   22  0.09288
-	MIX   22
-	    1  0.57098
-	   22  0.21656
-	   42  0.21246
-	MIX   42
-	   22  0.35027
-	   42  0.45270
-	   62  0.19703
-	MIX   62
-	   42  0.38368
-	   62  0.44579
-	   82  0.17053
-	MIX   82
-	   62  0.46286
-	   82  0.42143
-	  102  0.11571
-	MIX  102
-	   82  0.81000
-	  102  0.19000
-	MIX    2
-	    2  0.90712
-	   23  0.09288
-	MIX   23
-	    2  0.57098
-	   23  0.21656
-	   43  0.21246
-	MIX   43
-	   23  0.35027
-	   43  0.45270
-	   63  0.19703
-	MIX   63
-	   43  0.38368
-	   63  0.44579
-	   83  0.17053
-	MIX   83
-	   63  0.46286
-	   83  0.42143
-	  103  0.11571
-	MIX  103
-	   83  0.81000
-	  103  0.19000
-	MIX    3
-	    3  0.90712
-	   24  0.09288
-	MIX   24
-	    3  0.57098
-	   24  0.21656
-	   44  0.21246
-	MIX   44
-	   24  0.35027
-	   44  0.45270
-	   64  0.19703
-	MIX   64
-	   44  0.38368
-	   64  0.44579
-	   84  0.17053
-	MIX   84
-	   64  0.46286
-	   84  0.42143
-	  104  0.11571
-	MIX  104
-	   84  0.81000
-	  104  0.19000
-	MIX    4
-	    4  0.90712
-	   25  0.09288
-	MIX   25
-	    4  0.57098
-	   25  0.21656
-	   45  0.21246
-	MIX   45
-	   25  0.35027
-	   45  0.45270
-	   65  0.19703
-	MIX   65
-	   45  0.38368
-	   65  0.44579
-	   85  0.17053
-	MIX   85
-	   65  0.46286
-	   85  0.42143
-	  105  0.11571
-	MIX  105
-	   85  0.81000
-	  105  0.19000
-	MIX    5
-	    5  0.90712
-	   26  0.09288
-	MIX   26
-	    5  0.57098
-	   26  0.21656
-	   46  0.21246
-	MIX   46
-	   26  0.35027
-	   46  0.45270
-	   66  0.19703
-	MIX   66
-	   46  0.38368
-	   66  0.44579
-	   86  0.17053
-	MIX   86
-	   66  0.46286
-	   86  0.42143
-	  106  0.11571
-	MIX  106
-	   86  0.81000
-	  106  0.19000
-	MIX    6
-	    6  0.90712
-	   27  0.09288
-	MIX   27
-	    6  0.57098
-	   27  0.21656
-	   47  0.21246
-	MIX   47
-	   27  0.35027
-	   47  0.45270
-	   67  0.19703
-	MIX   67
-	   47  0.38368
-	   67  0.44579
-	   87  0.17053
-	MIX   87
-	   67  0.46286
-	   87  0.42143
-	  107  0.11571
-	MIX  107
-	   87  0.81000
-	  107  0.19000
-	MIX    7
-	    7  0.90712
-	   28  0.09288
-	MIX   28
-	    7  0.57098
-	   28  0.21656
-	   48  0.21246
-	MIX   48
-	   28  0.35027
-	   48  0.45270
-	   68  0.19703
-	MIX   68
-	   48  0.38368
-	   68  0.44579
-	   88  0.17053
-	MIX   88
-	   68  0.46286
-	   88  0.42143
-	  108  0.11571
-	MIX  108
-	   88  0.81000
-	  108  0.19000
-	MIX    8
-	    8  0.90712
-	   29  0.09288
-	MIX   29
-	    8  0.57098
-	   29  0.21656
-	   49  0.21246
-	MIX   49
-	   29  0.35027
-	   49  0.45270
-	   69  0.19703
-	MIX   69
-	   49  0.38368
-	   69  0.44579
-	   89  0.17053
-	MIX   89
-	   69  0.46286
-	   89  0.42143
-	  109  0.11571
-	MIX  109
-	   89  0.81000
-	  109  0.19000
-	MIX    9
-	    9  0.90712
-	   30  0.09288
-	MIX   30
-	    9  0.57098
-	   30  0.21656
-	   50  0.21246
-	MIX   50
-	   30  0.35027
-	   50  0.45270
-	   70  0.19703
-	MIX   70
-	   50  0.38368
-	   70  0.44579
-	   90  0.17053
-	MIX   90
-	   70  0.46286
-	   90  0.42143
-	  110  0.11571
-	MIX  110
-	   90  0.81000
-	  110  0.19000
-	MIX   10
-	   10  0.90712
-	   31  0.09288
-	MIX   31
-	   10  0.57098
-	   31  0.21656
-	   51  0.21246
-	MIX   51
-	   31  0.35027
-	   51  0.45270
-	   71  0.19703
-	MIX   71
-	   51  0.38368
-	   71  0.44579
-	   91  0.17053
-	MIX   91
-	   71  0.46286
-	   91  0.42143
-	  111  0.11571
-	MIX  111
-	   91  0.81000
-	  111  0.19000
-	MIX   11
-	   11  0.90712
-	   32  0.09288
-	MIX   32
-	   11  0.57098
-	   32  0.21656
-	   52  0.21246
-	MIX   52
-	   32  0.35027
-	   52  0.45270
-	   72  0.19703
-	MIX   72
-	   52  0.38368
-	   72  0.44579
-	   92  0.17053
-	MIX   92
-	   72  0.46286
-	   92  0.42143
-	  112  0.11571
-	MIX  112
-	   92  0.81000
-	  112  0.19000
-	MIX   12
-	   12  0.90712
-	   33  0.09288
-	MIX   33
-	   12  0.57098
-	   33  0.21656
-	   53  0.21246
-	MIX   53
-	   33  0.35027
-	   53  0.45270
-	   73  0.19703
-	MIX   73
-	   53  0.38368
-	   73  0.44579
-	   93  0.17053
-	MIX   93
-	   73  0.46286
-	   93  0.42143
-	  113  0.11571
-	MIX  113
-	   93  0.81000
-	  113  0.19000
-	MIX   13
-	   13  0.90712
-	   34  0.09288
-	MIX   34
-	   13  0.57098
-	   34  0.21656
-	   54  0.21246
-	MIX   54
-	   34  0.35027
-	   54  0.45270
-	   74  0.19703
-	MIX   74
-	   54  0.38368
-	   74  0.44579
-	   94  0.17053
-	MIX   94
-	   74  0.46286
-	   94  0.42143
-	  114  0.11571
-	MIX  114
-	   94  0.81000
-	  114  0.19000
-	MIX   14
-	   14  0.90712
-	   35  0.09288
-	MIX   35
-	   14  0.57098
-	   35  0.21656
-	   55  0.21246
-	MIX   55
-	   35  0.35027
-	   55  0.45270
-	   75  0.19703
-	MIX   75
-	   55  0.38368
-	   75  0.44579
-	   95  0.17053
-	MIX   95
-	   75  0.46286
-	   95  0.42143
-	  115  0.11571
-	MIX  115
-	   95  0.81000
-	  115  0.19000
-	MIX   15
-	   15  0.90712
-	   36  0.09288
-	MIX   36
-	   15  0.57098
-	   36  0.21656
-	   56  0.21246
-	MIX   56
-	   36  0.35027
-	   56  0.45270
-	   76  0.19703
-	MIX   76
-	   56  0.38368
-	   76  0.44579
-	   96  0.17053
-	MIX   96
-	   76  0.46286
-	   96  0.42143
-	  116  0.11571
-	MIX  116
-	   96  0.81000
-	  116  0.19000
-	MIX   16
-	   16  0.90712
-	   37  0.09288
-	MIX   37
-	   16  0.57098
-	   37  0.21656
-	   57  0.21246
-	MIX   57
-	   37  0.35027
-	   57  0.45270
-	   77  0.19703
-	MIX   77
-	   57  0.38368
-	   77  0.44579
-	   97  0.17053
-	MIX   97
-	   77  0.46286
-	   97  0.42143
-	  117  0.11571
-	MIX  117
-	   97  0.81000
-	  117  0.19000
-	MIX   17
-	   17  0.90712
-	   38  0.09288
-	MIX   38
-	   17  0.57098
-	   38  0.21656
-	   58  0.21246
-	MIX   58
-	   38  0.35027
-	   58  0.45270
-	   78  0.19703
-	MIX   78
-	   58  0.38368
-	   78  0.44579
-	   98  0.17053
-	MIX   98
-	   78  0.46286
-	   98  0.42143
-	  118  0.11571
-	MIX  118
-	   98  0.81000
-	  118  0.19000
-	MIX   18
-	   18  0.90712
-	   39  0.09288
-	MIX   39
-	   18  0.57098
-	   39  0.21656
-	   59  0.21246
-	MIX   59
-	   39  0.35027
-	   59  0.45270
-	   79  0.19703
-	MIX   79
-	   59  0.38368
-	   79  0.44579
-	   99  0.17053
-	MIX   99
-	   79  0.46286
-	   99  0.42143
-	  119  0.11571
-	MIX  119
-	   99  0.81000
-	  119  0.19000
-	MIX   19
-	   19  0.90712
-	   40  0.09288
-	MIX   40
-	   19  0.57098
-	   40  0.21656
-	   60  0.21246
-	MIX   60
-	   40  0.35027
-	   60  0.45270
-	   80  0.19703
-	MIX   80
-	   60  0.38368
-	   80  0.44579
-	  100  0.17053
-	MIX  100
-	   80  0.46286
-	  100  0.42143
-	  120  0.11571
-	MIX  120
-	  100  0.81000
-	  120  0.19000
-	MIX   20
-	   20  0.90712
-	   41  0.09288
-	MIX   41
-	   20  0.57098
-	   41  0.21656
-	   61  0.21246
-	MIX   61
-	   41  0.35027
-	   61  0.45270
-	   81  0.19703
-	MIX   81
-	   61  0.38368
-	   81  0.44579
-	  101  0.17053
-	MIX  101
-	   81  0.46286
-	  101  0.42143
-	  121  0.11571
-	MIX  121
-	  101  0.81000
-	  121  0.19000
-	TRANSPORT
-	   cells  20
-	   shifts 5
-	   flow_direction  forward
-	   time_step       3600
-	   boundary_conditions   flux  flux
-	   diffusion_coefficient 0.0
-	   lengths         0.1
-	   dispersivities  0.015
-	   stagnant        5
-	END
-WARNING: Cell-lengths were read for 1 cells. Last value is used till cell 20.
-WARNING: Dispersivities were read for 1 cells. Last value is used till cell 20.
-	SOLUTION 0  # Original solution reenters
-	   units   mmol/l
-	   pH       7.0
-	   pe      13.0   O2(g)    -0.7
-	   K        1.0
-	   N(5)     1.0
-	END
-	SELECTED_OUTPUT
-	   file   ex13c.sel
-	   reset  false
-	   distance       true
-	   solution
-	USER_PUNCH
-	   headings Cl_mmol Na_mmol
-	  10 PUNCH TOT("Cl")*1000, TOT("Na")*1000
-	TRANSPORT
-	   shifts  10
-	   punch_cells        1-20
-	   punch_frequency    10
-	USER_GRAPH 1 Example 13C
-	        -headings Distance Na Cl
-	   -chart_title "Dual Porosity, Finite-Difference Approximation"
-	   -axis_titles "Distance, in meters" "Millimoles per kilogram water"
-	   -axis_scale x_axis 0 2
-	   -axis_scale y_axis 0 0.8
-	   -plot_concentration_vs x
-	   -start
-	  10 GRAPH_X DIST
-	  20 GRAPH_Y TOT("Na")*1000 TOT("Cl")*1000
-	    -end
-	END
--------------------------------
-End of Run after 1.281 Seconds.
--------------------------------
-
diff --git a/examples_pc/ex13c.sel b/examples_pc/ex13c.sel
deleted file mode 100644
index 71fadcdd..00000000
--- a/examples_pc/ex13c.sel
+++ /dev/null
@@ -1,41 +0,0 @@
-        soln	      dist_x	     Cl_mmol	     Na_mmol	
-           1	        0.05	 9.7683e-001	 8.8829e-001	
-           2	        0.15	 9.4255e-001	 6.9066e-001	
-           3	        0.25	 8.7253e-001	 4.2503e-001	
-           4	        0.35	 7.2600e-001	 1.9091e-001	
-           5	        0.45	 4.8246e-001	 5.8021e-002	
-           6	        0.55	 2.2239e-001	 1.1177e-002	
-           7	        0.65	 6.5489e-002	 1.3256e-003	
-           8	        0.75	 1.1639e-002	 9.3569e-005	
-           9	        0.85	 1.1350e-003	 3.6065e-006	
-          10	        0.95	 4.6646e-005	 5.8485e-008	
-          11	        1.05	 0.0000e+000	 0.0000e+000	
-          12	        1.15	 0.0000e+000	 0.0000e+000	
-          13	        1.25	 0.0000e+000	 0.0000e+000	
-          14	        1.35	 0.0000e+000	 0.0000e+000	
-          15	        1.45	 0.0000e+000	 0.0000e+000	
-          16	        1.55	 0.0000e+000	 0.0000e+000	
-          17	        1.65	 0.0000e+000	 0.0000e+000	
-          18	        1.75	 0.0000e+000	 0.0000e+000	
-          19	        1.85	 0.0000e+000	 0.0000e+000	
-          20	        1.95	 0.0000e+000	 0.0000e+000	
-           1	        0.05	 4.7101e-003	 1.6916e-002	
-           2	        0.15	 1.0234e-002	 4.9729e-002	
-           3	        0.25	 1.8109e-002	 1.0883e-001	
-           4	        0.35	 2.9565e-002	 1.9194e-001	
-           5	        0.45	 4.7408e-002	 2.7841e-001	
-           6	        0.55	 7.7191e-002	 3.3492e-001	
-           7	        0.65	 1.2832e-001	 3.3632e-001	
-           8	        0.75	 2.1109e-001	 2.8375e-001	
-           9	        0.85	 3.2572e-001	 2.0251e-001	
-          10	        0.95	 4.4908e-001	 1.2304e-001	
-          11	        1.05	 5.3819e-001	 6.3977e-002	
-          12	        1.15	 5.5716e-001	 2.8554e-002	
-          13	        1.25	 5.0158e-001	 1.0943e-002	
-          14	        1.35	 3.9581e-001	 3.5935e-003	
-          15	        1.45	 2.7424e-001	 1.0078e-003	
-          16	        1.55	 1.6586e-001	 2.4047e-004	
-          17	        1.65	 8.6688e-002	 4.8621e-005	
-          18	        1.75	 3.8743e-002	 8.3007e-006	
-          19	        1.85	 1.4669e-002	 1.1922e-006	
-          20	        1.95	 5.0940e-003	 1.5016e-007	
diff --git a/examples_pc/ex14.out b/examples_pc/ex14.out
deleted file mode 100644
index 55dca2bb..00000000
--- a/examples_pc/ex14.out
+++ /dev/null
@@ -1,1060 +0,0 @@
-   Input file: ..\examples\ex14
-  Output file: ex14.out
-Database file: ..\database\phreeqc.dat
-
-------------------
-Reading data base.
-------------------
-
-	SOLUTION_MASTER_SPECIES
-	SOLUTION_SPECIES
-	PHASES
-	EXCHANGE_MASTER_SPECIES
-	EXCHANGE_SPECIES
-	SURFACE_MASTER_SPECIES
-	SURFACE_SPECIES
-	RATES
-	END
-------------------------------------
-Reading input data for simulation 1.
-------------------------------------
-
-	TITLE Example 14.--Transport with equilibrium_phases, exchange, and surface reactions
-	SURFACE_MASTER_SPECIES
-	        Surf    SurfOH
-	SURFACE_SPECIES
-	        SurfOH = SurfOH
-	                log_k   0.0
-	        SurfOH  + H+ = SurfOH2+
-	                log_k   7.29
-	        SurfOH = SurfO- + H+
-	                log_k   -8.93
-	        SurfOH + AsO4-3 + 3H+ = SurfH2AsO4 + H2O
-	                log_k   29.31
-	        SurfOH + AsO4-3 + 2H+ = SurfHAsO4- + H2O
-	                log_k   23.51
-	        SurfOH + AsO4-3 = SurfOHAsO4-3
-	                log_k   10.58
-	SOLUTION_MASTER_SPECIES
-	        As       H3AsO4        -1.0     74.9216    74.9216
-	SOLUTION_SPECIES
-	        H3AsO4 = H3AsO4
-	                log_k           0.0
-	        H3AsO4 = AsO4-3 + 3H+
-	                log_k   -20.7
-	        H+ + AsO4-3 = HAsO4-2
-	                log_k   11.50
-	        2H+ + AsO4-3 = H2AsO4-
-	                log_k           18.46
-	SOLUTION 1 Brine
-	        pH      5.713
-	        pe      4.0     O2(g)   -0.7
-	        temp    25.
-	        units   mol/kgw
-	        Ca      .4655
-	        Mg      .1609
-	        Na      5.402
-	        Cl      6.642           charge
-	        C       .00396
-	        S       .004725
-	        As      .025 umol/kgw
-	END
------
-TITLE
------
-
- Example 14.--Transport with equilibrium_phases, exchange, and surface reactions
-
--------------------------------------------
-Beginning of initial solution calculations.
--------------------------------------------
-
-Initial solution 1.	Brine
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	As               2.500e-008  2.500e-008
-	C                3.960e-003  3.960e-003
-	Ca               4.655e-001  4.655e-001
-	Cl               6.642e+000  6.642e+000  Charge balance
-	Mg               1.609e-001  1.609e-001
-	Na               5.402e+000  5.402e+000
-	S                4.725e-003  4.725e-003
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   5.713    
-                                       pe  =  14.962      Equilibrium with O2(g)
-       Specific Conductance (uS/cm, 25 oC) = 485621
-                          Density (g/cm3)  =   1.21497
-                               Volume (L)  =   1.13864
-                        Activity of water  =   0.785
-                           Ionic strength  =  7.268e+000
-                       Mass of water (kg)  =  1.000e+000
-                 Total alkalinity (eq/kg)  =  3.842e-003
-                       Total CO2 (mol/kg)  =  3.960e-003
-                      Temperature (deg C)  =  25.00
-                  Electrical balance (eq)  = -2.921e-013
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  11
-                                  Total H  = 1.110163e+002
-                                  Total O  = 5.553698e+001
-
-----------------------------Distribution of species----------------------------
-
-                                               Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
-
-   H+             2.756e-006  1.936e-006    -5.560    -5.713    -0.153      0.00
-   OH-            8.878e-009  4.101e-009    -8.052    -8.387    -0.335      6.33
-   H2O            5.551e+001  7.846e-001     1.744    -0.105     0.000     18.07
-As           2.500e-008
-   H2AsO4-        2.498e-008  1.373e-007    -7.602    -6.862     0.740     (0)  
-   H3AsO4         8.667e-012  4.621e-011   -11.062   -10.335     0.727     (0)  
-   HAsO4-2        8.521e-012  7.775e-009   -11.070    -8.109     2.960     (0)  
-   AsO4-3         2.775e-021  1.270e-014   -20.557   -13.896     6.661     (0)  
-C(-4)        0.000e+000
-   CH4            0.000e+000  0.000e+000  -144.725  -143.999     0.727     32.22
-C(4)         3.960e-003
-   CaHCO3+        1.691e-003  1.024e-003    -2.772    -2.990    -0.218     10.08
-   MgHCO3+        1.385e-003  6.898e-004    -2.859    -3.161    -0.303      6.01
-   NaHCO3         5.704e-004  3.041e-003    -3.244    -2.517     0.727     19.41
-   HCO3-          1.953e-004  1.129e-004    -3.709    -3.947    -0.238     54.45
-   CO2            1.175e-004  6.266e-004    -3.930    -3.203     0.727     30.26
-   CaCO3          6.125e-007  3.265e-006    -6.213    -5.486     0.727    -14.60
-   MgCO3          2.556e-007  1.363e-006    -6.592    -5.866     0.727    -17.09
-   NaCO3-         2.264e-007  1.310e-007    -6.645    -6.883    -0.238     20.09
-   CO3-2          2.444e-008  2.735e-009    -7.612    -8.563    -0.951     17.09
-Ca           4.655e-001
-   Ca+2           4.631e-001  7.107e-001    -0.334    -0.148     0.186    -13.79
-   CaHCO3+        1.691e-003  1.024e-003    -2.772    -2.990    -0.218     10.08
-   CaSO4          7.014e-004  3.739e-003    -3.154    -2.427     0.727      7.50
-   CaCO3          6.125e-007  3.265e-006    -6.213    -5.486     0.727    -14.60
-   CaOH+          8.695e-009  4.779e-008    -8.061    -7.321     0.740     (0)  
-   CaHSO4+        8.659e-009  4.759e-008    -8.063    -7.322     0.740     (0)  
-Cl           6.642e+000
-   Cl-            6.642e+000  4.165e+000     0.822     0.620    -0.203     20.27
-H(0)         0.000e+000
-   H2             0.000e+000  0.000e+000   -45.226   -44.499     0.727     28.61
-Mg           1.609e-001
-   Mg+2           1.588e-001  5.221e-001    -0.799    -0.282     0.517    -17.22
-   MgHCO3+        1.385e-003  6.898e-004    -2.859    -3.161    -0.303      6.01
-   MgSO4          6.792e-004  3.621e-003    -3.168    -2.441     0.727      5.84
-   MgOH+          1.227e-006  7.680e-007    -5.911    -6.115    -0.204     (0)  
-   MgCO3          2.556e-007  1.363e-006    -6.592    -5.866     0.727    -17.09
-Na           5.402e+000
-   Na+            5.399e+000  1.072e+001     0.732     1.030     0.298      1.77
-   NaSO4-         2.749e-003  1.590e-003    -2.561    -2.799    -0.238     42.57
-   NaHCO3         5.704e-004  3.041e-003    -3.244    -2.517     0.727     19.41
-   NaCO3-         2.264e-007  1.310e-007    -6.645    -6.883    -0.238     20.09
-   NaOH           8.247e-019  4.397e-018   -18.084   -17.357     0.727     (0)  
-O(0)         9.589e-005
-   O2             4.794e-005  2.556e-004    -4.319    -3.592     0.727     30.40
-S(-2)        0.000e+000
-   H2S            0.000e+000  0.000e+000  -141.065  -140.338     0.727     37.16
-   HS-            0.000e+000  0.000e+000  -141.232  -141.567    -0.335     23.12
-   S-2            0.000e+000  0.000e+000  -147.759  -148.772    -1.013     (0)  
-S(6)         4.725e-003
-   NaSO4-         2.749e-003  1.590e-003    -2.561    -2.799    -0.238     42.57
-   CaSO4          7.014e-004  3.739e-003    -3.154    -2.427     0.727      7.50
-   MgSO4          6.792e-004  3.621e-003    -3.168    -2.441     0.727      5.84
-   SO4-2          5.958e-004  2.959e-005    -3.225    -4.529    -1.304     24.07
-   CaHSO4+        8.659e-009  4.759e-008    -8.063    -7.322     0.740     (0)  
-   HSO4-          1.013e-009  5.570e-009    -8.994    -8.254     0.740     42.16
-
-------------------------------Saturation indices-------------------------------
-
-	Phase               SI   log IAP   log K(298 K,   1 atm)
-
-	Anhydrite        -0.40     -4.68   -4.28  CaSO4
-	Aragonite        -0.38     -8.71   -8.34  CaCO3
-	Calcite          -0.23     -8.71   -8.48  CaCO3
-	CH4(g)         -141.16   -144.00   -2.84  CH4
-	CO2(g)           -1.74     -3.20   -1.46  CO2
-	Dolomite         -0.47    -17.56  -17.09  CaMg(CO3)2
-	Gypsum           -0.31     -4.89   -4.58  CaSO4:2H2O
-	H2(g)           -41.40    -44.50   -3.10  H2
-	H2O(g)           -1.61     -0.11    1.50  H2O
-	H2S(g)         -139.29   -147.28   -7.99  H2S
-	Halite            0.08      1.65    1.57  NaCl
-	O2(g)            -0.70     -3.59   -2.89  O2	 Pressure   0.2 atm, phi 1.000.
-	Sulfur         -103.87    -98.99    4.88  S
-
-
-------------------
-End of simulation.
-------------------
-
-------------------------------------
-Reading input data for simulation 2.
-------------------------------------
-
-	USE solution 1
-	EQUILIBRIUM_PHASES 1
-	        Dolomite        0.0     1.6
-	        Calcite         0.0     0.1
-	SAVE solution 1
-	SELECTED_OUTPUT
-	        file ex14.sel
-	        reset false
-	        step
-	USER_PUNCH
-	        heading  m_Ca m_Mg m_Na umol_As pH mmol_sorbedAs
-	  10 PUNCH TOT("Ca"), TOT("Mg"), TOT("Na"), TOT("As")*1e6, -LA("H+"), SURF("As", "Surf")*1000
-	END
------------------------------------------
-Beginning of batch-reaction calculations.
------------------------------------------
-
-Reaction step 1.
-
-Using solution 1.	Brine
-Using pure phase assemblage 1.	
-
--------------------------------Phase assemblage--------------------------------
-
-                                                      Moles in assemblage
-Phase               SI  log IAP  log K(T, P)   Initial       Final       Delta
-
-Calcite           0.00    -8.48     -8.48   1.000e-001  1.020e-001  1.984e-003
-Dolomite         -0.00   -17.09    -17.09   1.600e+000  1.599e+000 -1.016e-003
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	As               2.500e-008  2.500e-008
-	C                4.008e-003  4.008e-003
-	Ca               4.645e-001  4.645e-001
-	Cl               6.642e+000  6.642e+000
-	Mg               1.619e-001  1.619e-001
-	Na               5.402e+000  5.402e+000
-	S                4.725e-003  4.725e-003
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   5.936      Charge balance
-                                       pe  =  14.739      Adjusted to redox equilibrium
-       Specific Conductance (uS/cm, 25 oC) = 485604
-                          Density (g/cm3)  =   1.21496
-                               Volume (L)  =   1.13864
-                        Activity of water  =   0.785
-                           Ionic strength  =  7.268e+000
-                       Mass of water (kg)  =  1.000e+000
-                 Total alkalinity (eq/kg)  =  3.939e-003
-                       Total CO2 (mol/kg)  =  4.008e-003
-                      Temperature (deg C)  =  25.00
-                  Electrical balance (eq)  = -2.917e-013
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =   5
-                                  Total H  = 1.110163e+002
-                                  Total O  = 5.553712e+001
-
-----------------------------Distribution of species----------------------------
-
-                                               Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
-
-   H+             1.651e-006  1.160e-006    -5.782    -5.936    -0.153      0.00
-   OH-            1.482e-008  6.848e-009    -7.829    -8.164    -0.335      6.33
-   H2O            5.551e+001  7.846e-001     1.744    -0.105     0.000     18.07
-As           2.500e-008
-   H2AsO4-        2.498e-008  1.373e-007    -7.602    -6.862     0.740     (0)  
-   HAsO4-2        1.423e-011  1.298e-008   -10.847    -7.887     2.960     (0)  
-   H3AsO4         5.190e-012  2.767e-011   -11.285   -10.558     0.727     (0)  
-   AsO4-3         7.735e-021  3.540e-014   -20.112   -13.451     6.660     (0)  
-C(-4)        0.000e+000
-   CH4            0.000e+000  0.000e+000  -144.938  -144.211     0.727     32.22
-C(4)         4.008e-003
-   CaHCO3+        1.726e-003  1.045e-003    -2.763    -2.981    -0.218     10.08
-   MgHCO3+        1.425e-003  7.100e-004    -2.846    -3.149    -0.303      6.01
-   NaHCO3         5.835e-004  3.111e-003    -3.234    -2.507     0.727     19.41
-   HCO3-          1.997e-004  1.155e-004    -3.700    -3.937    -0.238     54.45
-   CO2            7.201e-005  3.839e-004    -4.143    -3.416     0.727     30.26
-   CaCO3          1.044e-006  5.565e-006    -5.981    -5.255     0.727    -14.60
-   MgCO3          4.392e-007  2.341e-006    -6.357    -5.631     0.727    -17.09
-   NaCO3-         3.868e-007  2.237e-007    -6.413    -6.650    -0.238     20.09
-   CO3-2          4.175e-008  4.671e-009    -7.379    -8.331    -0.951     17.09
-Ca           4.645e-001
-   Ca+2           4.621e-001  7.091e-001    -0.335    -0.149     0.186    -13.79
-   CaHCO3+        1.726e-003  1.045e-003    -2.763    -2.981    -0.218     10.08
-   CaSO4          6.995e-004  3.729e-003    -3.155    -2.428     0.727      7.50
-   CaCO3          1.044e-006  5.565e-006    -5.981    -5.255     0.727    -14.60
-   CaOH+          1.449e-008  7.962e-008    -7.839    -7.099     0.740     (0)  
-   CaHSO4+        5.172e-009  2.842e-008    -8.286    -7.546     0.740     (0)  
-Cl           6.642e+000
-   Cl-            6.642e+000  4.165e+000     0.822     0.620    -0.203     20.27
-H(0)         0.000e+000
-   H2             0.000e+000  0.000e+000   -45.226   -44.499     0.727     28.61
-Mg           1.619e-001
-   Mg+2           1.598e-001  5.253e-001    -0.796    -0.280     0.517    -17.22
-   MgHCO3+        1.425e-003  7.100e-004    -2.846    -3.149    -0.303      6.01
-   MgSO4          6.830e-004  3.641e-003    -3.166    -2.439     0.727      5.84
-   MgOH+          2.062e-006  1.290e-006    -5.686    -5.889    -0.204     (0)  
-   MgCO3          4.392e-007  2.341e-006    -6.357    -5.631     0.727    -17.09
-Na           5.402e+000
-   Na+            5.399e+000  1.072e+001     0.732     1.030     0.298      1.77
-   NaSO4-         2.747e-003  1.589e-003    -2.561    -2.799    -0.238     42.57
-   NaHCO3         5.835e-004  3.111e-003    -3.234    -2.507     0.727     19.41
-   NaCO3-         3.868e-007  2.237e-007    -6.413    -6.650    -0.238     20.09
-   NaOH           1.377e-018  7.341e-018   -17.861   -17.134     0.727     (0)  
-O(0)         9.589e-005
-   O2             4.794e-005  2.556e-004    -4.319    -3.592     0.727     30.40
-S(-2)        0.000e+000
-   HS-            0.000e+000  0.000e+000  -141.455  -141.790    -0.335     23.12
-   H2S            0.000e+000  0.000e+000  -141.511  -140.784     0.727     37.16
-   S-2            0.000e+000  0.000e+000  -147.759  -148.772    -1.013     (0)  
-S(6)         4.725e-003
-   NaSO4-         2.747e-003  1.589e-003    -2.561    -2.799    -0.238     42.57
-   CaSO4          6.995e-004  3.729e-003    -3.155    -2.428     0.727      7.50
-   MgSO4          6.830e-004  3.641e-003    -3.166    -2.439     0.727      5.84
-   SO4-2          5.955e-004  2.957e-005    -3.225    -4.529    -1.304     24.07
-   CaHSO4+        5.172e-009  2.842e-008    -8.286    -7.546     0.740     (0)  
-   HSO4-          6.066e-010  3.334e-009    -9.217    -8.477     0.740     42.16
-
-------------------------------Saturation indices-------------------------------
-
-	Phase               SI   log IAP   log K(298 K,   1 atm)
-
-	Anhydrite        -0.40     -4.68   -4.28  CaSO4
-	Aragonite        -0.14     -8.48   -8.34  CaCO3
-	Calcite           0.00     -8.48   -8.48  CaCO3
-	CH4(g)         -141.37   -144.21   -2.84  CH4
-	CO2(g)           -1.96     -3.42   -1.46  CO2
-	Dolomite         -0.00    -17.09  -17.09  CaMg(CO3)2
-	Gypsum           -0.31     -4.89   -4.58  CaSO4:2H2O
-	H2(g)           -41.40    -44.50   -3.10  H2
-	H2O(g)           -1.61     -0.11    1.50  H2O
-	H2S(g)         -139.73   -147.73   -7.99  H2S
-	Halite            0.08      1.65    1.57  NaCl
-	O2(g)            -0.70     -3.59   -2.89  O2
-	Sulfur         -104.32    -99.43    4.88  S
-
-
-------------------
-End of simulation.
-------------------
-
-------------------------------------
-Reading input data for simulation 3.
-------------------------------------
-
-	PRINT
-	        selected_output false
-	EXCHANGE 1
-	        equilibrate with solution 1
-	        X       1.0
-	SURFACE 1
-	        equilibrate solution 1
-	        SurfOH           0.07    600.    30.
-	END
--------------------------------------------------------
-Beginning of initial exchange-composition calculations.
--------------------------------------------------------
-
-Exchange 1.	
-
-X               1.000e+000 mol
-
-	                               Equiv-    Equivalent      Log 
-	Species             Moles      alents      Fraction     Gamma
-
-	NaX              9.011e-001  9.011e-001  9.011e-001     0.298
-	CaX2             4.061e-002  8.122e-002  8.122e-002     0.186
-	MgX2             8.861e-003  1.772e-002  1.772e-002     0.517
-
-------------------------------------------------------
-Beginning of initial surface-composition calculations.
-------------------------------------------------------
-
-Surface 1.	
-
-Surf          
-	 4.995e-002  Surface charge, eq
-	 2.678e-001  sigma, C/m**2
-	 3.950e-002  psi, V
-	-1.537e+000  -F*psi/RT
-	 2.149e-001  exp(-F*psi/RT)
-	 6.000e+002  specific area, m**2/g
-	 1.800e+004  m**2 for  3.000e+001 g
-
-
-Surf          
-	 7.000e-002  moles
-	                                   Mole                     Log
-	Species               Moles    Fraction    Molality    Molality
-
-	SurfOH2+         5.572e-002       0.796  5.572e-002      -1.254
-	SurfOH           1.146e-002       0.164  1.146e-002      -1.941
-	SurfOHAsO4-3     1.554e-003       0.022  1.554e-003      -2.809
-	SurfHAsO4-       1.047e-003       0.015  1.047e-003      -2.980
-	SurfH2AsO4       1.647e-004       0.002  1.647e-004      -3.783
-	SurfO-           5.403e-005       0.001  5.403e-005      -4.267
-
-------------------
-End of simulation.
-------------------
-
-------------------------------------
-Reading input data for simulation 4.
-------------------------------------
-
-	SOLUTION 0 20 x precipitation
-	        pH      4.6
-	        pe      4.0     O2(g)   -0.7
-	        temp    25.
-	        units   mmol/kgw
-	        Ca      .191625
-	        Mg      .035797
-	        Na      .122668
-	        Cl      .133704
-	        C       .01096
-	        S       .235153         charge
-	EQUILIBRIUM_PHASES 0
-	        Dolomite        0.0     1.6
-	        Calcite         0.0     0.1
-	        CO2(g)          -1.5    10.
-	SAVE solution 0
-	END
--------------------------------------------
-Beginning of initial solution calculations.
--------------------------------------------
-
-Initial solution 0.	20 x precipitation
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	C                1.096e-005  1.096e-005
-	Ca               1.916e-004  1.916e-004
-	Cl               1.337e-004  1.337e-004
-	Mg               3.580e-005  3.580e-005
-	Na               1.227e-004  1.227e-004
-	S                2.351e-004  2.351e-004  Charge balance
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   4.600    
-                                       pe  =  16.022      Equilibrium with O2(g)
-       Specific Conductance (uS/cm, 25 oC) = 83
-                          Density (g/cm3)  =   0.99708
-                               Volume (L)  =   1.00299
-                        Activity of water  =   1.000
-                           Ionic strength  =  1.037e-003
-                       Mass of water (kg)  =  1.000e+000
-                 Total alkalinity (eq/kg)  = -2.630e-005
-                       Total CO2 (mol/kg)  =  1.096e-005
-                      Temperature (deg C)  =  25.00
-                  Electrical balance (eq)  =  7.348e-016
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
-                               Iterations  =   9
-                                  Total H  = 1.110125e+002
-                                  Total O  = 5.550769e+001
-
-----------------------------Distribution of species----------------------------
-
-                                               Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
-
-   H+             2.600e-005  2.512e-005    -4.585    -4.600    -0.015      0.00
-   OH-            4.179e-010  4.029e-010    -9.379    -9.395    -0.016     -4.11
-   H2O            5.551e+001  1.000e+000     1.744    -0.000     0.000     18.07
-C(-4)        0.000e+000
-   CH4            0.000e+000  0.000e+000  -145.553  -145.553     0.000     32.22
-C(4)         1.096e-005
-   CO2            1.076e-005  1.076e-005    -4.968    -4.968     0.000     30.26
-   HCO3-          1.975e-007  1.906e-007    -6.704    -6.720    -0.016     24.59
-   CaHCO3+        4.061e-010  3.919e-010    -9.391    -9.407    -0.015      9.67
-   MgHCO3+        6.903e-011  6.657e-011   -10.161   -10.177    -0.016      5.48
-   NaHCO3         5.658e-011  5.659e-011   -10.247   -10.247     0.000     19.41
-   CO3-2          4.106e-013  3.559e-013   -12.387   -12.449    -0.062     -4.37
-   CaCO3          9.631e-014  9.634e-014   -13.016   -13.016     0.000    -14.60
-   MgCO3          1.013e-014  1.014e-014   -13.994   -13.994     0.000    -17.09
-   NaCO3-         1.947e-016  1.879e-016   -15.711   -15.726    -0.016     -0.66
-Ca           1.916e-004
-   Ca+2           1.860e-004  1.612e-004    -3.731    -3.793    -0.062    -18.14
-   CaSO4          5.643e-006  5.644e-006    -5.248    -5.248     0.000      7.50
-   CaHSO4+        9.664e-010  9.319e-010    -9.015    -9.031    -0.016     (0)  
-   CaHCO3+        4.061e-010  3.919e-010    -9.391    -9.407    -0.015      9.67
-   CaOH+          1.104e-012  1.065e-012   -11.957   -11.973    -0.016     (0)  
-   CaCO3          9.631e-014  9.634e-014   -13.016   -13.016     0.000    -14.60
-Cl           1.337e-004
-   Cl-            1.337e-004  1.289e-004    -3.874    -3.890    -0.016     18.08
-H(0)         0.000e+000
-   H2             0.000e+000  0.000e+000   -44.394   -44.394     0.000     28.61
-Mg           3.580e-005
-   Mg+2           3.442e-005  2.985e-005    -4.463    -4.525    -0.062    -21.82
-   MgSO4          1.378e-006  1.378e-006    -5.861    -5.861     0.000      5.84
-   MgHCO3+        6.903e-011  6.657e-011   -10.161   -10.177    -0.016      5.48
-   MgOH+          4.470e-012  4.314e-012   -11.350   -11.365    -0.015     (0)  
-   MgCO3          1.013e-014  1.014e-014   -13.994   -13.994     0.000    -17.09
-Na           1.227e-004
-   Na+            1.225e-004  1.182e-004    -3.912    -3.927    -0.016     -1.39
-   NaSO4-         1.209e-007  1.167e-007    -6.917    -6.933    -0.016     18.43
-   NaHCO3         5.658e-011  5.659e-011   -10.247   -10.247     0.000     19.41
-   NaCO3-         1.947e-016  1.879e-016   -15.711   -15.726    -0.016     -0.66
-   NaOH           4.762e-024  4.763e-024   -23.322   -23.322     0.000     (0)  
-O(0)         5.111e-004
-   O2             2.555e-004  2.556e-004    -3.593    -3.592     0.000     30.40
-S(-2)        0.000e+000
-   H2S            0.000e+000  0.000e+000  -137.289  -137.289     0.000     37.16
-   HS-            0.000e+000  0.000e+000  -139.615  -139.631    -0.016     20.60
-   S-2            0.000e+000  0.000e+000  -147.886  -147.949    -0.062     (0)  
-S(6)         2.351e-004
-   SO4-2          2.274e-004  1.970e-004    -3.643    -3.706    -0.062     14.01
-   CaSO4          5.643e-006  5.644e-006    -5.248    -5.248     0.000      7.50
-   MgSO4          1.378e-006  1.378e-006    -5.861    -5.861     0.000      5.84
-   HSO4-          4.988e-007  4.810e-007    -6.302    -6.318    -0.016     40.28
-   NaSO4-         1.209e-007  1.167e-007    -6.917    -6.933    -0.016     18.43
-   CaHSO4+        9.664e-010  9.319e-010    -9.015    -9.031    -0.016     (0)  
-
-------------------------------Saturation indices-------------------------------
-
-	Phase               SI   log IAP   log K(298 K,   1 atm)
-
-	Anhydrite        -3.22     -7.50   -4.28  CaSO4
-	Aragonite        -7.91    -16.24   -8.34  CaCO3
-	Calcite          -7.76    -16.24   -8.48  CaCO3
-	CH4(g)         -142.71   -145.55   -2.84  CH4
-	CO2(g)           -3.51     -4.97   -1.46  CO2
-	Dolomite        -16.13    -33.22  -17.09  CaMg(CO3)2
-	Gypsum           -2.92     -7.50   -4.58  CaSO4:2H2O
-	H2(g)           -41.29    -44.39   -3.10  H2
-	H2O(g)           -1.50     -0.00    1.50  H2O
-	H2S(g)         -136.24   -144.23   -7.99  H2S
-	Halite           -9.39     -7.82    1.57  NaCl
-	O2(g)            -0.70     -3.59   -2.89  O2	 Pressure   0.2 atm, phi 1.000.
-	Sulfur         -100.93    -96.05    4.88  S
-
-
------------------------------------------
-Beginning of batch-reaction calculations.
------------------------------------------
-
-Reaction step 1.
-
-Using solution 0.	20 x precipitation
-Using pure phase assemblage 0.	
-
--------------------------------Phase assemblage--------------------------------
-
-                                                      Moles in assemblage
-Phase               SI  log IAP  log K(T, P)   Initial       Final       Delta
-
-CO2(g)           -1.50    -2.96     -1.46   1.000e+001  9.996e+000 -4.106e-003
-Calcite           0.00    -8.48     -8.48   1.000e-001  9.966e-002 -3.445e-004
-Dolomite          0.00   -17.09    -17.09   1.600e+000  1.599e+000 -1.359e-003
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	C                7.180e-003  7.180e-003
-	Ca               1.895e-003  1.895e-003
-	Cl               1.337e-004  1.337e-004
-	Mg               1.395e-003  1.395e-003
-	Na               1.227e-004  1.227e-004
-	S                2.351e-004  2.351e-004
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   7.042      Charge balance
-                                       pe  =  13.580      Adjusted to redox equilibrium
-       Specific Conductance (uS/cm, 25 oC) = 589
-                          Density (g/cm3)  =   0.99748
-                               Volume (L)  =   1.00341
-                        Activity of water  =   1.000
-                           Ionic strength  =  9.697e-003
-                       Mass of water (kg)  =  9.999e-001
-                 Total alkalinity (eq/kg)  =  6.099e-003
-                       Total CO2 (mol/kg)  =  7.180e-003
-                      Temperature (deg C)  =  25.00
-                  Electrical balance (eq)  =  4.958e-015
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
-                               Iterations  =   9
-                                  Total H  = 1.110125e+002
-                                  Total O  = 5.552509e+001
-
-----------------------------Distribution of species----------------------------
-
-                                               Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
-
-   OH-            1.236e-007  1.114e-007    -6.908    -6.953    -0.045     -4.03
-   H+             9.931e-008  9.080e-008    -7.003    -7.042    -0.039      0.00
-   H2O            5.551e+001  9.998e-001     1.744    -0.000     0.000     18.07
-C(-4)        0.000e+000
-   CH4            0.000e+000  0.000e+000  -143.548  -143.547     0.001     32.22
-C(4)         7.180e-003
-   HCO3-          5.921e-003  5.366e-003    -2.228    -2.270    -0.043     24.69
-   CO2            1.093e-003  1.096e-003    -2.961    -2.960     0.001     30.26
-   CaHCO3+        9.015e-005  8.183e-005    -4.045    -4.087    -0.042      9.72
-   MgHCO3+        6.159e-005  5.559e-005    -4.211    -4.255    -0.044      5.53
-   CaCO3          5.552e-006  5.565e-006    -5.256    -5.255     0.001    -14.60
-   CO3-2          4.109e-006  2.771e-006    -5.386    -5.557    -0.171     -4.11
-   MgCO3          2.336e-006  2.341e-006    -5.631    -5.631     0.001    -17.09
-   NaHCO3         1.474e-006  1.477e-006    -5.832    -5.831     0.001     19.41
-   NaCO3-         1.497e-009  1.356e-009    -8.825    -8.868    -0.043     -0.58
-Ca           1.895e-003
-   Ca+2           1.773e-003  1.195e-003    -2.751    -2.923    -0.171    -17.93
-   CaHCO3+        9.015e-005  8.183e-005    -4.045    -4.087    -0.042      9.72
-   CaSO4          2.610e-005  2.616e-005    -4.583    -4.582     0.001      7.50
-   CaCO3          5.552e-006  5.565e-006    -5.256    -5.255     0.001    -14.60
-   CaOH+          2.418e-009  2.184e-009    -8.616    -8.661    -0.044     (0)  
-   CaHSO4+        1.729e-011  1.561e-011   -10.762   -10.807    -0.044     (0)  
-Cl           1.337e-004
-   Cl-            1.337e-004  1.206e-004    -3.874    -3.919    -0.045     18.14
-H(0)         0.000e+000
-   H2             0.000e+000  0.000e+000   -44.395   -44.394     0.001     28.61
-Mg           1.395e-003
-   Mg+2           1.305e-003  8.854e-004    -2.884    -3.053    -0.169    -21.62
-   MgHCO3+        6.159e-005  5.559e-005    -4.211    -4.255    -0.044      5.53
-   MgSO4          2.548e-005  2.554e-005    -4.594    -4.593     0.001      5.84
-   MgCO3          2.336e-006  2.341e-006    -5.631    -5.631     0.001    -17.09
-   MgOH+          3.894e-008  3.539e-008    -7.410    -7.451    -0.041     (0)  
-Na           1.227e-004
-   Na+            1.211e-004  1.096e-004    -3.917    -3.960    -0.044     -1.32
-   NaHCO3         1.474e-006  1.477e-006    -5.832    -5.831     0.001     19.41
-   NaSO4-         7.456e-008  6.757e-008    -7.127    -7.170    -0.043     18.60
-   NaCO3-         1.497e-009  1.356e-009    -8.825    -8.868    -0.043     -0.58
-   NaOH           1.218e-021  1.221e-021   -20.914   -20.913     0.001     (0)  
-O(0)         5.111e-004
-   O2             2.556e-004  2.561e-004    -3.593    -3.592     0.001     30.40
-S(-2)        0.000e+000
-   HS-            0.000e+000  0.000e+000  -142.234  -142.279    -0.045     20.67
-   H2S            0.000e+000  0.000e+000  -142.380  -142.379     0.001     37.16
-   S-2            0.000e+000  0.000e+000  -147.982  -148.155    -0.173     (0)  
-S(6)         2.351e-004
-   SO4-2          1.834e-004  1.231e-004    -3.737    -3.910    -0.173     14.26
-   CaSO4          2.610e-005  2.616e-005    -4.583    -4.582     0.001      7.50
-   MgSO4          2.548e-005  2.554e-005    -4.594    -4.593     0.001      5.84
-   NaSO4-         7.456e-008  6.757e-008    -7.127    -7.170    -0.043     18.60
-   HSO4-          1.203e-009  1.086e-009    -8.920    -8.964    -0.044     40.34
-   CaHSO4+        1.729e-011  1.561e-011   -10.762   -10.807    -0.044     (0)  
-
-------------------------------Saturation indices-------------------------------
-
-	Phase               SI   log IAP   log K(298 K,   1 atm)
-
-	Anhydrite        -2.55     -6.83   -4.28  CaSO4
-	Aragonite        -0.14     -8.48   -8.34  CaCO3
-	Calcite           0.00     -8.48   -8.48  CaCO3
-	CH4(g)         -140.70   -143.55   -2.84  CH4
-	CO2(g)           -1.50     -2.96   -1.46  CO2	 Pressure   0.0 atm, phi 1.000.
-	Dolomite          0.00    -17.09  -17.09  CaMg(CO3)2
-	Gypsum           -2.25     -6.83   -4.58  CaSO4:2H2O
-	H2(g)           -41.29    -44.39   -3.10  H2
-	H2O(g)           -1.50     -0.00    1.50  H2O
-	H2S(g)         -141.33   -149.32   -7.99  H2S
-	Halite           -9.45     -7.88    1.57  NaCl
-	O2(g)            -0.70     -3.59   -2.89  O2
-	Sulfur         -106.02   -101.13    4.88  S
-
-
-------------------
-End of simulation.
-------------------
-
-------------------------------------
-Reading input data for simulation 5.
-------------------------------------
-
-	PRINT
-	        selected_output true
-			status false
-	ADVECTION
-	        cells 1
-	        shifts 200
-	        print_frequency 200
-	USER_GRAPH 1 Example 14
-	        -headings PV As(ppb) Ca(M) Mg(M) Na(M) pH
-	        -chart_title "Chemical Evolution of the Central Oklahoma Aquifer"
-	        -axis_titles "Pore volumes or shift number" "Log(Concentration, in ppb or molal)" "pH"
-	        -axis_scale x_axis 0 200
-	        -axis_scale y_axis 1e-6 100 auto auto Log
-	  10 GRAPH_X STEP_NO
-	  20 GRAPH_Y TOT("As") * 74.92e6, TOT("Ca"), TOT("Mg"), TOT("Na")
-	  30 GRAPH_SY -LA("H+")
-	END
-------------------------------------
-Beginning of advection calculations.
-------------------------------------
-
-Beginning of advection time step 1, cumulative pore volumes 1.000000.
-Beginning of advection time step 2, cumulative pore volumes 2.000000.
-Beginning of advection time step 3, cumulative pore volumes 3.000000.
-Beginning of advection time step 4, cumulative pore volumes 4.000000.
-Beginning of advection time step 5, cumulative pore volumes 5.000000.
-Beginning of advection time step 6, cumulative pore volumes 6.000000.
-Beginning of advection time step 7, cumulative pore volumes 7.000000.
-Beginning of advection time step 8, cumulative pore volumes 8.000000.
-Beginning of advection time step 9, cumulative pore volumes 9.000000.
-Beginning of advection time step 10, cumulative pore volumes 10.000000.
-Beginning of advection time step 11, cumulative pore volumes 11.000000.
-Beginning of advection time step 12, cumulative pore volumes 12.000000.
-Beginning of advection time step 13, cumulative pore volumes 13.000000.
-Beginning of advection time step 14, cumulative pore volumes 14.000000.
-Beginning of advection time step 15, cumulative pore volumes 15.000000.
-Beginning of advection time step 16, cumulative pore volumes 16.000000.
-Beginning of advection time step 17, cumulative pore volumes 17.000000.
-Beginning of advection time step 18, cumulative pore volumes 18.000000.
-Beginning of advection time step 19, cumulative pore volumes 19.000000.
-Beginning of advection time step 20, cumulative pore volumes 20.000000.
-Beginning of advection time step 21, cumulative pore volumes 21.000000.
-Beginning of advection time step 22, cumulative pore volumes 22.000000.
-Beginning of advection time step 23, cumulative pore volumes 23.000000.
-Beginning of advection time step 24, cumulative pore volumes 24.000000.
-Beginning of advection time step 25, cumulative pore volumes 25.000000.
-Beginning of advection time step 26, cumulative pore volumes 26.000000.
-Beginning of advection time step 27, cumulative pore volumes 27.000000.
-Beginning of advection time step 28, cumulative pore volumes 28.000000.
-Beginning of advection time step 29, cumulative pore volumes 29.000000.
-Beginning of advection time step 30, cumulative pore volumes 30.000000.
-Beginning of advection time step 31, cumulative pore volumes 31.000000.
-Beginning of advection time step 32, cumulative pore volumes 32.000000.
-Beginning of advection time step 33, cumulative pore volumes 33.000000.
-Beginning of advection time step 34, cumulative pore volumes 34.000000.
-Beginning of advection time step 35, cumulative pore volumes 35.000000.
-Beginning of advection time step 36, cumulative pore volumes 36.000000.
-Beginning of advection time step 37, cumulative pore volumes 37.000000.
-Beginning of advection time step 38, cumulative pore volumes 38.000000.
-Beginning of advection time step 39, cumulative pore volumes 39.000000.
-Beginning of advection time step 40, cumulative pore volumes 40.000000.
-Beginning of advection time step 41, cumulative pore volumes 41.000000.
-Beginning of advection time step 42, cumulative pore volumes 42.000000.
-Beginning of advection time step 43, cumulative pore volumes 43.000000.
-Beginning of advection time step 44, cumulative pore volumes 44.000000.
-Beginning of advection time step 45, cumulative pore volumes 45.000000.
-Beginning of advection time step 46, cumulative pore volumes 46.000000.
-Beginning of advection time step 47, cumulative pore volumes 47.000000.
-Beginning of advection time step 48, cumulative pore volumes 48.000000.
-Beginning of advection time step 49, cumulative pore volumes 49.000000.
-Beginning of advection time step 50, cumulative pore volumes 50.000000.
-Beginning of advection time step 51, cumulative pore volumes 51.000000.
-Beginning of advection time step 52, cumulative pore volumes 52.000000.
-Beginning of advection time step 53, cumulative pore volumes 53.000000.
-Beginning of advection time step 54, cumulative pore volumes 54.000000.
-Beginning of advection time step 55, cumulative pore volumes 55.000000.
-Beginning of advection time step 56, cumulative pore volumes 56.000000.
-Beginning of advection time step 57, cumulative pore volumes 57.000000.
-Beginning of advection time step 58, cumulative pore volumes 58.000000.
-Beginning of advection time step 59, cumulative pore volumes 59.000000.
-Beginning of advection time step 60, cumulative pore volumes 60.000000.
-Beginning of advection time step 61, cumulative pore volumes 61.000000.
-Beginning of advection time step 62, cumulative pore volumes 62.000000.
-Beginning of advection time step 63, cumulative pore volumes 63.000000.
-Beginning of advection time step 64, cumulative pore volumes 64.000000.
-Beginning of advection time step 65, cumulative pore volumes 65.000000.
-Beginning of advection time step 66, cumulative pore volumes 66.000000.
-Beginning of advection time step 67, cumulative pore volumes 67.000000.
-Beginning of advection time step 68, cumulative pore volumes 68.000000.
-Beginning of advection time step 69, cumulative pore volumes 69.000000.
-Beginning of advection time step 70, cumulative pore volumes 70.000000.
-Beginning of advection time step 71, cumulative pore volumes 71.000000.
-Beginning of advection time step 72, cumulative pore volumes 72.000000.
-Beginning of advection time step 73, cumulative pore volumes 73.000000.
-Beginning of advection time step 74, cumulative pore volumes 74.000000.
-Beginning of advection time step 75, cumulative pore volumes 75.000000.
-Beginning of advection time step 76, cumulative pore volumes 76.000000.
-Beginning of advection time step 77, cumulative pore volumes 77.000000.
-Beginning of advection time step 78, cumulative pore volumes 78.000000.
-Beginning of advection time step 79, cumulative pore volumes 79.000000.
-Beginning of advection time step 80, cumulative pore volumes 80.000000.
-Beginning of advection time step 81, cumulative pore volumes 81.000000.
-Beginning of advection time step 82, cumulative pore volumes 82.000000.
-Beginning of advection time step 83, cumulative pore volumes 83.000000.
-Beginning of advection time step 84, cumulative pore volumes 84.000000.
-Beginning of advection time step 85, cumulative pore volumes 85.000000.
-Beginning of advection time step 86, cumulative pore volumes 86.000000.
-Beginning of advection time step 87, cumulative pore volumes 87.000000.
-Beginning of advection time step 88, cumulative pore volumes 88.000000.
-Beginning of advection time step 89, cumulative pore volumes 89.000000.
-Beginning of advection time step 90, cumulative pore volumes 90.000000.
-Beginning of advection time step 91, cumulative pore volumes 91.000000.
-Beginning of advection time step 92, cumulative pore volumes 92.000000.
-Beginning of advection time step 93, cumulative pore volumes 93.000000.
-Beginning of advection time step 94, cumulative pore volumes 94.000000.
-Beginning of advection time step 95, cumulative pore volumes 95.000000.
-Beginning of advection time step 96, cumulative pore volumes 96.000000.
-Beginning of advection time step 97, cumulative pore volumes 97.000000.
-Beginning of advection time step 98, cumulative pore volumes 98.000000.
-Beginning of advection time step 99, cumulative pore volumes 99.000000.
-Beginning of advection time step 100, cumulative pore volumes 100.000000.
-Beginning of advection time step 101, cumulative pore volumes 101.000000.
-Beginning of advection time step 102, cumulative pore volumes 102.000000.
-Beginning of advection time step 103, cumulative pore volumes 103.000000.
-Beginning of advection time step 104, cumulative pore volumes 104.000000.
-Beginning of advection time step 105, cumulative pore volumes 105.000000.
-Beginning of advection time step 106, cumulative pore volumes 106.000000.
-Beginning of advection time step 107, cumulative pore volumes 107.000000.
-Beginning of advection time step 108, cumulative pore volumes 108.000000.
-Beginning of advection time step 109, cumulative pore volumes 109.000000.
-Beginning of advection time step 110, cumulative pore volumes 110.000000.
-Beginning of advection time step 111, cumulative pore volumes 111.000000.
-Beginning of advection time step 112, cumulative pore volumes 112.000000.
-Beginning of advection time step 113, cumulative pore volumes 113.000000.
-Beginning of advection time step 114, cumulative pore volumes 114.000000.
-Beginning of advection time step 115, cumulative pore volumes 115.000000.
-Beginning of advection time step 116, cumulative pore volumes 116.000000.
-Beginning of advection time step 117, cumulative pore volumes 117.000000.
-Beginning of advection time step 118, cumulative pore volumes 118.000000.
-Beginning of advection time step 119, cumulative pore volumes 119.000000.
-Beginning of advection time step 120, cumulative pore volumes 120.000000.
-Beginning of advection time step 121, cumulative pore volumes 121.000000.
-Beginning of advection time step 122, cumulative pore volumes 122.000000.
-Beginning of advection time step 123, cumulative pore volumes 123.000000.
-Beginning of advection time step 124, cumulative pore volumes 124.000000.
-Beginning of advection time step 125, cumulative pore volumes 125.000000.
-Beginning of advection time step 126, cumulative pore volumes 126.000000.
-Beginning of advection time step 127, cumulative pore volumes 127.000000.
-Beginning of advection time step 128, cumulative pore volumes 128.000000.
-Beginning of advection time step 129, cumulative pore volumes 129.000000.
-Beginning of advection time step 130, cumulative pore volumes 130.000000.
-Beginning of advection time step 131, cumulative pore volumes 131.000000.
-Beginning of advection time step 132, cumulative pore volumes 132.000000.
-Beginning of advection time step 133, cumulative pore volumes 133.000000.
-Beginning of advection time step 134, cumulative pore volumes 134.000000.
-Beginning of advection time step 135, cumulative pore volumes 135.000000.
-Beginning of advection time step 136, cumulative pore volumes 136.000000.
-Beginning of advection time step 137, cumulative pore volumes 137.000000.
-Beginning of advection time step 138, cumulative pore volumes 138.000000.
-Beginning of advection time step 139, cumulative pore volumes 139.000000.
-Beginning of advection time step 140, cumulative pore volumes 140.000000.
-Beginning of advection time step 141, cumulative pore volumes 141.000000.
-Beginning of advection time step 142, cumulative pore volumes 142.000000.
-Beginning of advection time step 143, cumulative pore volumes 143.000000.
-Beginning of advection time step 144, cumulative pore volumes 144.000000.
-Beginning of advection time step 145, cumulative pore volumes 145.000000.
-Beginning of advection time step 146, cumulative pore volumes 146.000000.
-Beginning of advection time step 147, cumulative pore volumes 147.000000.
-Beginning of advection time step 148, cumulative pore volumes 148.000000.
-Beginning of advection time step 149, cumulative pore volumes 149.000000.
-Beginning of advection time step 150, cumulative pore volumes 150.000000.
-Beginning of advection time step 151, cumulative pore volumes 151.000000.
-Beginning of advection time step 152, cumulative pore volumes 152.000000.
-Beginning of advection time step 153, cumulative pore volumes 153.000000.
-Beginning of advection time step 154, cumulative pore volumes 154.000000.
-Beginning of advection time step 155, cumulative pore volumes 155.000000.
-Beginning of advection time step 156, cumulative pore volumes 156.000000.
-Beginning of advection time step 157, cumulative pore volumes 157.000000.
-Beginning of advection time step 158, cumulative pore volumes 158.000000.
-Beginning of advection time step 159, cumulative pore volumes 159.000000.
-Beginning of advection time step 160, cumulative pore volumes 160.000000.
-Beginning of advection time step 161, cumulative pore volumes 161.000000.
-Beginning of advection time step 162, cumulative pore volumes 162.000000.
-Beginning of advection time step 163, cumulative pore volumes 163.000000.
-Beginning of advection time step 164, cumulative pore volumes 164.000000.
-Beginning of advection time step 165, cumulative pore volumes 165.000000.
-Beginning of advection time step 166, cumulative pore volumes 166.000000.
-Beginning of advection time step 167, cumulative pore volumes 167.000000.
-Beginning of advection time step 168, cumulative pore volumes 168.000000.
-Beginning of advection time step 169, cumulative pore volumes 169.000000.
-Beginning of advection time step 170, cumulative pore volumes 170.000000.
-Beginning of advection time step 171, cumulative pore volumes 171.000000.
-Beginning of advection time step 172, cumulative pore volumes 172.000000.
-Beginning of advection time step 173, cumulative pore volumes 173.000000.
-Beginning of advection time step 174, cumulative pore volumes 174.000000.
-Beginning of advection time step 175, cumulative pore volumes 175.000000.
-Beginning of advection time step 176, cumulative pore volumes 176.000000.
-Beginning of advection time step 177, cumulative pore volumes 177.000000.
-Beginning of advection time step 178, cumulative pore volumes 178.000000.
-Beginning of advection time step 179, cumulative pore volumes 179.000000.
-Beginning of advection time step 180, cumulative pore volumes 180.000000.
-Beginning of advection time step 181, cumulative pore volumes 181.000000.
-Beginning of advection time step 182, cumulative pore volumes 182.000000.
-Beginning of advection time step 183, cumulative pore volumes 183.000000.
-Beginning of advection time step 184, cumulative pore volumes 184.000000.
-Beginning of advection time step 185, cumulative pore volumes 185.000000.
-Beginning of advection time step 186, cumulative pore volumes 186.000000.
-Beginning of advection time step 187, cumulative pore volumes 187.000000.
-Beginning of advection time step 188, cumulative pore volumes 188.000000.
-Beginning of advection time step 189, cumulative pore volumes 189.000000.
-Beginning of advection time step 190, cumulative pore volumes 190.000000.
-Beginning of advection time step 191, cumulative pore volumes 191.000000.
-Beginning of advection time step 192, cumulative pore volumes 192.000000.
-Beginning of advection time step 193, cumulative pore volumes 193.000000.
-Beginning of advection time step 194, cumulative pore volumes 194.000000.
-Beginning of advection time step 195, cumulative pore volumes 195.000000.
-Beginning of advection time step 196, cumulative pore volumes 196.000000.
-Beginning of advection time step 197, cumulative pore volumes 197.000000.
-Beginning of advection time step 198, cumulative pore volumes 198.000000.
-Beginning of advection time step 199, cumulative pore volumes 199.000000.
-Beginning of advection time step 200, cumulative pore volumes 200.000000.
-
-Cell 1.
-
-Using solution 1.	Solution after simulation 4.
-Using exchange 1.	Exchange assemblage after simulation 5.
-Using surface 1.	
-Using pure phase assemblage 1.	Pure-phase assemblage after simulation 5.
-
--------------------------------Phase assemblage--------------------------------
-
-                                                      Moles in assemblage
-Phase               SI  log IAP  log K(T, P)   Initial       Final       Delta
-
-Calcite          -0.00    -8.48     -8.48   0.000e+000           0  0.000e+000
-Dolomite          0.00   -17.09    -17.09   1.568e+000  1.568e+000  3.563e-007
-
-------------------------------Surface composition------------------------------
-
-Surf          
-	 2.228e-003  Surface charge, eq
-	 1.195e-002  sigma, C/m**2
-	 4.652e-002  psi, V
-	-1.811e+000  -F*psi/RT
-	 1.636e-001  exp(-F*psi/RT)
-	 6.000e+002  specific area, m**2/g
-	 1.800e+004  m**2 for  3.000e+001 g
-
-
-Surf          
-	 7.000e-002  moles
-	                                   Mole                     Log
-	Species               Moles    Fraction    Molality    Molality
-
-	SurfOH           4.915e-002       0.702  4.916e-002      -1.308
-	SurfOH2+         1.425e-002       0.204  1.425e-002      -1.846
-	SurfO-           3.885e-003       0.056  3.886e-003      -2.411
-	SurfOHAsO4-3     2.709e-003       0.039  2.709e-003      -2.567
-	SurfHAsO4-       5.095e-006       0.000  5.095e-006      -5.293
-	SurfH2AsO4       4.778e-008       0.000  4.779e-008      -7.321
-
------------------------------Exchange composition------------------------------
-
-X               1.000e+000 mol
-
-	                               Equiv-    Equivalent      Log 
-	Species             Moles      alents      Fraction     Gamma
-
-	CaX2             3.393e-001  6.786e-001  6.786e-001    -0.171
-	MgX2             1.602e-001  3.204e-001  3.204e-001    -0.169
-	NaX              9.469e-004  9.469e-004  9.469e-004    -0.044
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	As               4.412e-010  4.412e-010
-	C                7.179e-003  7.179e-003
-	Ca               1.882e-003  1.881e-003
-	Cl               1.337e-004  1.337e-004
-	Mg               1.408e-003  1.408e-003
-	Na               1.227e-004  1.227e-004
-	S                2.351e-004  2.351e-004
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   7.042      Charge balance
-                                       pe  =  13.581      Adjusted to redox equilibrium
-       Specific Conductance (uS/cm, 25 oC) = 589
-                          Density (g/cm3)  =   0.99748
-                               Volume (L)  =   1.00341
-                        Activity of water  =   1.000
-                           Ionic strength  =  9.695e-003
-                       Mass of water (kg)  =  9.999e-001
-                 Total alkalinity (eq/kg)  =  6.097e-003
-                       Total CO2 (mol/kg)  =  7.179e-003
-                      Temperature (deg C)  =  25.00
-                  Electrical balance (eq)  =  6.577e-009
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
-                               Iterations  =  13
-                                  Total H  = 1.110125e+002
-                                  Total O  = 5.552509e+001
-
-----------------------------Distribution of species----------------------------
-
-                                               Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
-
-   OH-            1.235e-007  1.114e-007    -6.908    -6.953    -0.045     -4.03
-   H+             9.940e-008  9.088e-008    -7.003    -7.042    -0.039      0.00
-   H2O            5.551e+001  9.998e-001     1.744    -0.000     0.000     18.07
-As           4.412e-010
-   HAsO4-2        2.739e-010  1.823e-010    -9.562    -9.739    -0.177     (0)  
-   H2AsO4-        1.673e-010  1.511e-010    -9.777    -9.821    -0.044     (0)  
-   AsO4-3         1.586e-014  6.342e-015   -13.800   -14.198    -0.398     (0)  
-   H3AsO4         2.380e-015  2.386e-015   -14.623   -14.622     0.001     (0)  
-C(-4)        0.000e+000
-   CH4            0.000e+000  0.000e+000  -143.548  -143.547     0.001     32.22
-C(4)         7.179e-003
-   HCO3-          5.920e-003  5.365e-003    -2.228    -2.270    -0.043     24.69
-   CO2            1.094e-003  1.096e-003    -2.961    -2.960     0.001     30.26
-   CaHCO3+        8.949e-005  8.123e-005    -4.048    -4.090    -0.042      9.72
-   MgHCO3+        6.214e-005  5.610e-005    -4.207    -4.251    -0.044      5.53
-   CaCO3          5.507e-006  5.519e-006    -5.259    -5.258     0.001    -14.60
-   CO3-2          4.104e-006  2.769e-006    -5.387    -5.558    -0.171     -4.11
-   MgCO3          2.355e-006  2.361e-006    -5.628    -5.627     0.001    -17.09
-   NaHCO3         1.473e-006  1.477e-006    -5.832    -5.831     0.001     19.41
-   NaCO3-         1.495e-009  1.355e-009    -8.825    -8.868    -0.043     -0.58
-Ca           1.882e-003
-   Ca+2           1.761e-003  1.187e-003    -2.754    -2.926    -0.171    -17.93
-   CaHCO3+        8.949e-005  8.123e-005    -4.048    -4.090    -0.042      9.72
-   CaSO4          2.591e-005  2.597e-005    -4.587    -4.586     0.001      7.50
-   CaCO3          5.507e-006  5.519e-006    -5.259    -5.258     0.001    -14.60
-   CaOH+          2.399e-009  2.167e-009    -8.620    -8.664    -0.044     (0)  
-   CaHSO4+        1.717e-011  1.551e-011   -10.765   -10.809    -0.044     (0)  
-Cl           1.337e-004
-   Cl-            1.337e-004  1.206e-004    -3.874    -3.919    -0.045     18.14
-H(0)         0.000e+000
-   H2             0.000e+000  0.000e+000   -44.395   -44.394     0.001     28.61
-Mg           1.408e-003
-   Mg+2           1.317e-003  8.936e-004    -2.880    -3.049    -0.169    -21.62
-   MgHCO3+        6.214e-005  5.610e-005    -4.207    -4.251    -0.044      5.53
-   MgSO4          2.572e-005  2.577e-005    -4.590    -4.589     0.001      5.84
-   MgCO3          2.355e-006  2.361e-006    -5.628    -5.627     0.001    -17.09
-   MgOH+          3.927e-008  3.569e-008    -7.406    -7.447    -0.041     (0)  
-Na           1.227e-004
-   Na+            1.211e-004  1.096e-004    -3.917    -3.960    -0.044     -1.32
-   NaHCO3         1.473e-006  1.477e-006    -5.832    -5.831     0.001     19.41
-   NaSO4-         7.456e-008  6.757e-008    -7.127    -7.170    -0.043     18.60
-   NaCO3-         1.495e-009  1.355e-009    -8.825    -8.868    -0.043     -0.58
-   NaOH           1.217e-021  1.220e-021   -20.915   -20.914     0.001     (0)  
-O(0)         5.111e-004
-   O2             2.556e-004  2.561e-004    -3.593    -3.592     0.001     30.40
-S(-2)        0.000e+000
-   HS-            0.000e+000  0.000e+000  -142.233  -142.278    -0.045     20.67
-   H2S            0.000e+000  0.000e+000  -142.379  -142.378     0.001     37.16
-   S-2            0.000e+000  0.000e+000  -147.982  -148.155    -0.173     (0)  
-S(6)         2.351e-004
-   SO4-2          1.834e-004  1.230e-004    -3.737    -3.910    -0.173     14.26
-   CaSO4          2.591e-005  2.597e-005    -4.587    -4.586     0.001      7.50
-   MgSO4          2.572e-005  2.577e-005    -4.590    -4.589     0.001      5.84
-   NaSO4-         7.456e-008  6.757e-008    -7.127    -7.170    -0.043     18.60
-   HSO4-          1.204e-009  1.087e-009    -8.919    -8.964    -0.044     40.34
-   CaHSO4+        1.717e-011  1.551e-011   -10.765   -10.809    -0.044     (0)  
-
-------------------------------Saturation indices-------------------------------
-
-	Phase               SI   log IAP   log K(298 K,   1 atm)
-
-	Anhydrite        -2.56     -6.84   -4.28  CaSO4
-	Aragonite        -0.15     -8.48   -8.34  CaCO3
-	Calcite          -0.00     -8.48   -8.48  CaCO3
-	CH4(g)         -140.70   -143.55   -2.84  CH4
-	CO2(g)           -1.50     -2.96   -1.46  CO2
-	Dolomite          0.00    -17.09  -17.09  CaMg(CO3)2
-	Gypsum           -2.25     -6.84   -4.58  CaSO4:2H2O
-	H2(g)           -41.29    -44.39   -3.10  H2
-	H2O(g)           -1.50     -0.00    1.50  H2O
-	H2S(g)         -141.33   -149.32   -7.99  H2S
-	Halite           -9.45     -7.88    1.57  NaCl
-	O2(g)            -0.70     -3.59   -2.89  O2
-	Sulfur         -106.02   -101.13    4.88  S
-
-
-------------------
-End of simulation.
-------------------
-
-------------------------------------
-Reading input data for simulation 6.
-------------------------------------
-
--------------------------------
-End of Run after 1.012 Seconds.
--------------------------------
-
diff --git a/examples_pc/ex14.sel b/examples_pc/ex14.sel
deleted file mode 100644
index 05b0fa10..00000000
--- a/examples_pc/ex14.sel
+++ /dev/null
@@ -1,202 +0,0 @@
-        step	        m_Ca	        m_Mg	        m_Na	     umol_As	          pH	mmol_sorbedAs	
-           1	 4.6453e-001	 1.6192e-001	 5.4020e+000	 2.5000e-002	 5.9357e+000	 0.0000e+000	
-           1	 3.0943e-004	 2.2001e-004	 9.3424e-002	 2.2422e-003	 7.2906e+000	 2.7655e+000	
-           2	 2.6159e-005	 1.7418e-005	 2.2725e-002	 2.8286e-001	 8.7231e+000	 2.7652e+000	
-           3	 1.4677e-005	 9.0598e-006	 1.4460e-002	 1.6324e+000	 9.1924e+000	 2.7636e+000	
-           4	 1.2943e-005	 7.7962e-006	 1.2497e-002	 2.6548e+000	 9.3254e+000	 2.7610e+000	
-           5	 1.2579e-005	 7.5316e-006	 1.1727e-002	 3.0534e+000	 9.3635e+000	 2.7579e+000	
-           6	 1.2623e-005	 7.5661e-006	 1.1340e-002	 3.0976e+000	 9.3667e+000	 2.7548e+000	
-           7	 1.2835e-005	 7.7226e-006	 1.1107e-002	 2.9842e+000	 9.3555e+000	 2.7518e+000	
-           8	 1.3126e-005	 7.9378e-006	 1.0942e-002	 2.8118e+000	 9.3383e+000	 2.7490e+000	
-           9	 1.3462e-005	 8.1851e-006	 1.0812e-002	 2.6241e+000	 9.3186e+000	 2.7464e+000	
-          10	 1.3825e-005	 8.4530e-006	 1.0700e-002	 2.4390e+000	 9.2980e+000	 2.7439e+000	
-          11	 1.4210e-005	 8.7365e-006	 1.0599e-002	 2.2634e+000	 9.2770e+000	 2.7417e+000	
-          12	 1.4613e-005	 9.0335e-006	 1.0505e-002	 2.0993e+000	 9.2560e+000	 2.7396e+000	
-          13	 1.5033e-005	 9.3435e-006	 1.0417e-002	 1.9469e+000	 9.2351e+000	 2.7376e+000	
-          14	 1.5472e-005	 9.6667e-006	 1.0334e-002	 1.8055e+000	 9.2144e+000	 2.7358e+000	
-          15	 1.5929e-005	 1.0004e-005	 1.0256e-002	 1.6745e+000	 9.1938e+000	 2.7342e+000	
-          16	 1.6406e-005	 1.0355e-005	 1.0181e-002	 1.5530e+000	 9.1732e+000	 2.7326e+000	
-          17	 1.6904e-005	 1.0722e-005	 1.0109e-002	 1.4402e+000	 9.1528e+000	 2.7312e+000	
-          18	 1.7424e-005	 1.1106e-005	 1.0041e-002	 1.3355e+000	 9.1325e+000	 2.7298e+000	
-          19	 1.7968e-005	 1.1506e-005	 9.9757e-003	 1.2382e+000	 9.1122e+000	 2.7286e+000	
-          20	 1.8537e-005	 1.1926e-005	 9.9132e-003	 1.1478e+000	 9.0919e+000	 2.7274e+000	
-          21	 1.9133e-005	 1.2365e-005	 9.8533e-003	 1.0637e+000	 9.0716e+000	 2.7264e+000	
-          22	 1.9757e-005	 1.2825e-005	 9.7958e-003	 9.8549e-001	 9.0514e+000	 2.7254e+000	
-          23	 2.0412e-005	 1.3308e-005	 9.7405e-003	 9.1268e-001	 9.0311e+000	 2.7245e+000	
-          24	 2.1099e-005	 1.3814e-005	 9.6874e-003	 8.4492e-001	 9.0109e+000	 2.7236e+000	
-          25	 2.1821e-005	 1.4346e-005	 9.6361e-003	 7.8183e-001	 8.9905e+000	 2.7229e+000	
-          26	 2.2579e-005	 1.4906e-005	 9.5867e-003	 7.2311e-001	 8.9702e+000	 2.7221e+000	
-          27	 2.3378e-005	 1.5494e-005	 9.5390e-003	 6.6843e-001	 8.9497e+000	 2.7215e+000	
-          28	 2.4218e-005	 1.6113e-005	 9.4929e-003	 6.1754e-001	 8.9292e+000	 2.7208e+000	
-          29	 2.5103e-005	 1.6766e-005	 9.4483e-003	 5.7018e-001	 8.9086e+000	 2.7203e+000	
-          30	 2.6037e-005	 1.7454e-005	 9.4051e-003	 5.2610e-001	 8.8878e+000	 2.7198e+000	
-          31	 2.7022e-005	 1.8181e-005	 9.3631e-003	 4.8509e-001	 8.8670e+000	 2.7193e+000	
-          32	 2.8063e-005	 1.8948e-005	 9.3223e-003	 4.4696e-001	 8.8460e+000	 2.7188e+000	
-          33	 2.9163e-005	 1.9759e-005	 9.2827e-003	 4.1150e-001	 8.8249e+000	 2.7184e+000	
-          34	 3.0327e-005	 2.0617e-005	 9.2440e-003	 3.7856e-001	 8.8037e+000	 2.7180e+000	
-          35	 3.1559e-005	 2.1525e-005	 9.2063e-003	 3.4795e-001	 8.7823e+000	 2.7177e+000	
-          36	 3.2865e-005	 2.2488e-005	 9.1694e-003	 3.1954e-001	 8.7607e+000	 2.7174e+000	
-          37	 3.4249e-005	 2.3508e-005	 9.1333e-003	 2.9318e-001	 8.7389e+000	 2.7171e+000	
-          38	 3.5719e-005	 2.4592e-005	 9.0978e-003	 2.6874e-001	 8.7170e+000	 2.7168e+000	
-          39	 3.7281e-005	 2.5744e-005	 9.0629e-003	 2.4608e-001	 8.6948e+000	 2.7166e+000	
-          40	 3.8942e-005	 2.6968e-005	 9.0286e-003	 2.2511e-001	 8.6725e+000	 2.7163e+000	
-          41	 4.0710e-005	 2.8271e-005	 8.9947e-003	 2.0570e-001	 8.6499e+000	 2.7161e+000	
-          42	 4.2594e-005	 2.9660e-005	 8.9611e-003	 1.8776e-001	 8.6271e+000	 2.7159e+000	
-          43	 4.4602e-005	 3.1141e-005	 8.9277e-003	 1.7119e-001	 8.6040e+000	 2.7158e+000	
-          44	 4.6746e-005	 3.2721e-005	 8.8945e-003	 1.5589e-001	 8.5807e+000	 2.7156e+000	
-          45	 4.9037e-005	 3.4410e-005	 8.8614e-003	 1.4179e-001	 8.5571e+000	 2.7155e+000	
-          46	 5.1488e-005	 3.6217e-005	 8.8282e-003	 1.2880e-001	 8.5333e+000	 2.7153e+000	
-          47	 5.4112e-005	 3.8151e-005	 8.7948e-003	 1.1685e-001	 8.5091e+000	 2.7152e+000	
-          48	 5.6924e-005	 4.0224e-005	 8.7612e-003	 1.0587e-001	 8.4847e+000	 2.7151e+000	
-          49	 5.9940e-005	 4.2448e-005	 8.7273e-003	 9.5794e-002	 8.4600e+000	 2.7150e+000	
-          50	 6.3181e-005	 4.4837e-005	 8.6928e-003	 8.6555e-002	 8.4349e+000	 2.7149e+000	
-          51	 6.6665e-005	 4.7406e-005	 8.6577e-003	 7.8095e-002	 8.4095e+000	 2.7149e+000	
-          52	 7.0414e-005	 5.0170e-005	 8.6218e-003	 7.0361e-002	 8.3838e+000	 2.7148e+000	
-          53	 7.4455e-005	 5.3149e-005	 8.5850e-003	 6.3299e-002	 8.3578e+000	 2.7147e+000	
-          54	 7.8813e-005	 5.6363e-005	 8.5471e-003	 5.6860e-002	 8.3314e+000	 2.7147e+000	
-          55	 8.3520e-005	 5.9832e-005	 8.5078e-003	 5.1000e-002	 8.3046e+000	 2.7146e+000	
-          56	 8.8607e-005	 6.3583e-005	 8.4672e-003	 4.5673e-002	 8.2775e+000	 2.7146e+000	
-          57	 9.4113e-005	 6.7643e-005	 8.4248e-003	 4.0840e-002	 8.2499e+000	 2.7145e+000	
-          58	 1.0008e-004	 7.2040e-005	 8.3805e-003	 3.6462e-002	 8.2221e+000	 2.7145e+000	
-          59	 1.0655e-004	 7.6810e-005	 8.3341e-003	 3.2503e-002	 8.1938e+000	 2.7145e+000	
-          60	 1.1357e-004	 8.1987e-005	 8.2852e-003	 2.8929e-002	 8.1651e+000	 2.7144e+000	
-          61	 1.2120e-004	 8.7613e-005	 8.2336e-003	 2.5710e-002	 8.1361e+000	 2.7144e+000	
-          62	 1.2950e-004	 9.3732e-005	 8.1789e-003	 2.2816e-002	 8.1066e+000	 2.7144e+000	
-          63	 1.3853e-004	 1.0039e-004	 8.1209e-003	 2.0218e-002	 8.0768e+000	 2.7144e+000	
-          64	 1.4837e-004	 1.0765e-004	 8.0591e-003	 1.7892e-002	 8.0466e+000	 2.7143e+000	
-          65	 1.5910e-004	 1.1556e-004	 7.9932e-003	 1.5813e-002	 8.0161e+000	 2.7143e+000	
-          66	 1.7081e-004	 1.2419e-004	 7.9227e-003	 1.3959e-002	 7.9852e+000	 2.7143e+000	
-          67	 1.8358e-004	 1.3361e-004	 7.8471e-003	 1.2309e-002	 7.9539e+000	 2.7143e+000	
-          68	 1.9752e-004	 1.4389e-004	 7.7660e-003	 1.0844e-002	 7.9224e+000	 2.7143e+000	
-          69	 2.1274e-004	 1.5511e-004	 7.6790e-003	 9.5458e-003	 7.8906e+000	 2.7143e+000	
-          70	 2.2937e-004	 1.6737e-004	 7.5853e-003	 8.3980e-003	 7.8585e+000	 2.7143e+000	
-          71	 2.4751e-004	 1.8075e-004	 7.4846e-003	 7.3854e-003	 7.8262e+000	 2.7143e+000	
-          72	 2.6730e-004	 1.9534e-004	 7.3762e-003	 6.4940e-003	 7.7938e+000	 2.7143e+000	
-          73	 2.8887e-004	 2.1125e-004	 7.2597e-003	 5.7109e-003	 7.7612e+000	 2.7143e+000	
-          74	 3.1236e-004	 2.2857e-004	 7.1345e-003	 5.0245e-003	 7.7286e+000	 2.7142e+000	
-          75	 3.3789e-004	 2.4740e-004	 7.0000e-003	 4.4239e-003	 7.6961e+000	 2.7142e+000	
-          76	 3.6560e-004	 2.6783e-004	 6.8559e-003	 3.8994e-003	 7.6636e+000	 2.7142e+000	
-          77	 3.9559e-004	 2.8995e-004	 6.7018e-003	 3.4422e-003	 7.6313e+000	 2.7142e+000	
-          78	 4.2798e-004	 3.1383e-004	 6.5374e-003	 3.0443e-003	 7.5993e+000	 2.7142e+000	
-          79	 4.6283e-004	 3.3953e-004	 6.3625e-003	 2.6986e-003	 7.5677e+000	 2.7142e+000	
-          80	 5.0021e-004	 3.6709e-004	 6.1772e-003	 2.3985e-003	 7.5366e+000	 2.7142e+000	
-          81	 5.4012e-004	 3.9652e-004	 5.9816e-003	 2.1385e-003	 7.5060e+000	 2.7142e+000	
-          82	 5.8254e-004	 4.2780e-004	 5.7762e-003	 1.9132e-003	 7.4761e+000	 2.7142e+000	
-          83	 6.2739e-004	 4.6087e-004	 5.5614e-003	 1.7183e-003	 7.4470e+000	 2.7142e+000	
-          84	 6.7454e-004	 4.9563e-004	 5.3382e-003	 1.5497e-003	 7.4188e+000	 2.7142e+000	
-          85	 7.2358e-004	 5.3221e-004	 5.1073e-003	 1.4038e-003	 7.3915e+000	 2.7142e+000	
-          86	 7.7382e-004	 5.7087e-004	 4.8697e-003	 1.2774e-003	 7.3652e+000	 2.7142e+000	
-          87	 8.2560e-004	 6.1078e-004	 4.6276e-003	 1.1682e-003	 7.3400e+000	 2.7142e+000	
-          88	 8.7856e-004	 6.5165e-004	 4.3825e-003	 1.0737e-003	 7.3161e+000	 2.7142e+000	
-          89	 9.3234e-004	 6.9319e-004	 4.1359e-003	 9.9206e-004	 7.2933e+000	 2.7142e+000	
-          90	 9.8651e-004	 7.3509e-004	 3.8897e-003	 9.2141e-004	 7.2719e+000	 2.7142e+000	
-          91	 1.0407e-003	 7.7702e-004	 3.6457e-003	 8.6024e-004	 7.2518e+000	 2.7142e+000	
-          92	 1.0944e-003	 8.1866e-004	 3.4056e-003	 8.0723e-004	 7.2329e+000	 2.7142e+000	
-          93	 1.1474e-003	 8.5969e-004	 3.1709e-003	 7.6124e-004	 7.2154e+000	 2.7142e+000	
-          94	 1.1991e-003	 8.9982e-004	 2.9433e-003	 7.2129e-004	 7.1991e+000	 2.7142e+000	
-          95	 1.2493e-003	 9.3877e-004	 2.7240e-003	 6.8656e-004	 7.1841e+000	 2.7142e+000	
-          96	 1.2977e-003	 9.7631e-004	 2.5141e-003	 6.5633e-004	 7.1702e+000	 2.7142e+000	
-          97	 1.3440e-003	 1.0122e-003	 2.3144e-003	 6.2998e-004	 7.1575e+000	 2.7142e+000	
-          98	 1.3880e-003	 1.0464e-003	 2.1255e-003	 6.0699e-004	 7.1459e+000	 2.7142e+000	
-          99	 1.4296e-003	 1.0787e-003	 1.9480e-003	 5.8690e-004	 7.1353e+000	 2.7142e+000	
-         100	 1.4687e-003	 1.1091e-003	 1.7820e-003	 5.6934e-004	 7.1256e+000	 2.7142e+000	
-         101	 1.5053e-003	 1.1374e-003	 1.6275e-003	 5.5397e-004	 7.1169e+000	 2.7142e+000	
-         102	 1.5393e-003	 1.1638e-003	 1.4844e-003	 5.4049e-004	 7.1089e+000	 2.7142e+000	
-         103	 1.5708e-003	 1.1882e-003	 1.3524e-003	 5.2867e-004	 7.1018e+000	 2.7142e+000	
-         104	 1.5998e-003	 1.2106e-003	 1.2311e-003	 5.1829e-004	 7.0953e+000	 2.7142e+000	
-         105	 1.6265e-003	 1.2313e-003	 1.1201e-003	 5.0918e-004	 7.0895e+000	 2.7142e+000	
-         106	 1.6509e-003	 1.2501e-003	 1.0188e-003	 5.0116e-004	 7.0843e+000	 2.7142e+000	
-         107	 1.6732e-003	 1.2673e-003	 9.2670e-004	 4.9410e-004	 7.0796e+000	 2.7142e+000	
-         108	 1.6935e-003	 1.2829e-003	 8.4311e-004	 4.8789e-004	 7.0754e+000	 2.7142e+000	
-         109	 1.7119e-003	 1.2970e-003	 7.6746e-004	 4.8241e-004	 7.0717e+000	 2.7142e+000	
-         110	 1.7286e-003	 1.3098e-003	 6.9914e-004	 4.7758e-004	 7.0683e+000	 2.7142e+000	
-         111	 1.7436e-003	 1.3213e-003	 6.3758e-004	 4.7332e-004	 7.0653e+000	 2.7142e+000	
-         112	 1.7572e-003	 1.3316e-003	 5.8220e-004	 4.6957e-004	 7.0627e+000	 2.7142e+000	
-         113	 1.7694e-003	 1.3409e-003	 5.3246e-004	 4.6625e-004	 7.0603e+000	 2.7142e+000	
-         114	 1.7805e-003	 1.3492e-003	 4.8786e-004	 4.6332e-004	 7.0582e+000	 2.7142e+000	
-         115	 1.7903e-003	 1.3567e-003	 4.4791e-004	 4.6073e-004	 7.0563e+000	 2.7142e+000	
-         116	 1.7992e-003	 1.3633e-003	 4.1217e-004	 4.5845e-004	 7.0546e+000	 2.7142e+000	
-         117	 1.8072e-003	 1.3693e-003	 3.8023e-004	 4.5642e-004	 7.0531e+000	 2.7142e+000	
-         118	 1.8143e-003	 1.3745e-003	 3.5172e-004	 4.5464e-004	 7.0518e+000	 2.7142e+000	
-         119	 1.8207e-003	 1.3792e-003	 3.2628e-004	 4.5306e-004	 7.0506e+000	 2.7142e+000	
-         120	 1.8264e-003	 1.3834e-003	 3.0360e-004	 4.5166e-004	 7.0495e+000	 2.7142e+000	
-         121	 1.8315e-003	 1.3871e-003	 2.8340e-004	 4.5042e-004	 7.0486e+000	 2.7142e+000	
-         122	 1.8360e-003	 1.3904e-003	 2.6542e-004	 4.4933e-004	 7.0478e+000	 2.7142e+000	
-         123	 1.8401e-003	 1.3933e-003	 2.4942e-004	 4.4836e-004	 7.0471e+000	 2.7142e+000	
-         124	 1.8438e-003	 1.3958e-003	 2.3518e-004	 4.4751e-004	 7.0464e+000	 2.7142e+000	
-         125	 1.8470e-003	 1.3981e-003	 2.2253e-004	 4.4675e-004	 7.0458e+000	 2.7142e+000	
-         126	 1.8500e-003	 1.4001e-003	 2.1128e-004	 4.4608e-004	 7.0453e+000	 2.7142e+000	
-         127	 1.8526e-003	 1.4018e-003	 2.0129e-004	 4.4549e-004	 7.0449e+000	 2.7142e+000	
-         128	 1.8549e-003	 1.4034e-003	 1.9242e-004	 4.4497e-004	 7.0445e+000	 2.7142e+000	
-         129	 1.8570e-003	 1.4047e-003	 1.8454e-004	 4.4450e-004	 7.0441e+000	 2.7142e+000	
-         130	 1.8589e-003	 1.4059e-003	 1.7754e-004	 4.4410e-004	 7.0438e+000	 2.7142e+000	
-         131	 1.8606e-003	 1.4069e-003	 1.7133e-004	 4.4373e-004	 7.0435e+000	 2.7142e+000	
-         132	 1.8621e-003	 1.4078e-003	 1.6582e-004	 4.4341e-004	 7.0433e+000	 2.7142e+000	
-         133	 1.8635e-003	 1.4086e-003	 1.6093e-004	 4.4313e-004	 7.0430e+000	 2.7142e+000	
-         134	 1.8647e-003	 1.4093e-003	 1.5660e-004	 4.4288e-004	 7.0429e+000	 2.7142e+000	
-         135	 1.8658e-003	 1.4099e-003	 1.5275e-004	 4.4266e-004	 7.0427e+000	 2.7142e+000	
-         136	 1.8668e-003	 1.4104e-003	 1.4934e-004	 4.4246e-004	 7.0425e+000	 2.7142e+000	
-         137	 1.8677e-003	 1.4108e-003	 1.4631e-004	 4.4229e-004	 7.0424e+000	 2.7142e+000	
-         138	 1.8685e-003	 1.4112e-003	 1.4363e-004	 4.4214e-004	 7.0423e+000	 2.7142e+000	
-         139	 1.8692e-003	 1.4115e-003	 1.4125e-004	 4.4201e-004	 7.0422e+000	 2.7142e+000	
-         140	 1.8699e-003	 1.4117e-003	 1.3914e-004	 4.4189e-004	 7.0421e+000	 2.7142e+000	
-         141	 1.8705e-003	 1.4119e-003	 1.3727e-004	 4.4178e-004	 7.0420e+000	 2.7142e+000	
-         142	 1.8711e-003	 1.4121e-003	 1.3561e-004	 4.4169e-004	 7.0419e+000	 2.7142e+000	
-         143	 1.8716e-003	 1.4122e-003	 1.3414e-004	 4.4161e-004	 7.0419e+000	 2.7142e+000	
-         144	 1.8721e-003	 1.4123e-003	 1.3284e-004	 4.4154e-004	 7.0418e+000	 2.7142e+000	
-         145	 1.8725e-003	 1.4124e-003	 1.3168e-004	 4.4148e-004	 7.0418e+000	 2.7142e+000	
-         146	 1.8729e-003	 1.4125e-003	 1.3066e-004	 4.4142e-004	 7.0417e+000	 2.7142e+000	
-         147	 1.8733e-003	 1.4125e-003	 1.2975e-004	 4.4138e-004	 7.0417e+000	 2.7142e+000	
-         148	 1.8736e-003	 1.4125e-003	 1.2895e-004	 4.4133e-004	 7.0416e+000	 2.7142e+000	
-         149	 1.8740e-003	 1.4125e-003	 1.2824e-004	 4.4130e-004	 7.0416e+000	 2.7142e+000	
-         150	 1.8743e-003	 1.4125e-003	 1.2760e-004	 4.4127e-004	 7.0416e+000	 2.7142e+000	
-         151	 1.8745e-003	 1.4125e-003	 1.2704e-004	 4.4124e-004	 7.0416e+000	 2.7142e+000	
-         152	 1.8748e-003	 1.4124e-003	 1.2655e-004	 4.4121e-004	 7.0416e+000	 2.7142e+000	
-         153	 1.8751e-003	 1.4124e-003	 1.2611e-004	 4.4119e-004	 7.0415e+000	 2.7142e+000	
-         154	 1.8753e-003	 1.4123e-003	 1.2572e-004	 4.4118e-004	 7.0415e+000	 2.7142e+000	
-         155	 1.8755e-003	 1.4123e-003	 1.2537e-004	 4.4116e-004	 7.0415e+000	 2.7142e+000	
-         156	 1.8757e-003	 1.4122e-003	 1.2507e-004	 4.4115e-004	 7.0415e+000	 2.7142e+000	
-         157	 1.8759e-003	 1.4121e-003	 1.2480e-004	 4.4114e-004	 7.0415e+000	 2.7142e+000	
-         158	 1.8761e-003	 1.4120e-003	 1.2456e-004	 4.4113e-004	 7.0415e+000	 2.7142e+000	
-         159	 1.8763e-003	 1.4119e-003	 1.2434e-004	 4.4112e-004	 7.0415e+000	 2.7142e+000	
-         160	 1.8765e-003	 1.4118e-003	 1.2415e-004	 4.4111e-004	 7.0415e+000	 2.7142e+000	
-         161	 1.8767e-003	 1.4117e-003	 1.2399e-004	 4.4111e-004	 7.0415e+000	 2.7142e+000	
-         162	 1.8768e-003	 1.4116e-003	 1.2384e-004	 4.4110e-004	 7.0415e+000	 2.7142e+000	
-         163	 1.8770e-003	 1.4115e-003	 1.2371e-004	 4.4110e-004	 7.0415e+000	 2.7142e+000	
-         164	 1.8772e-003	 1.4114e-003	 1.2359e-004	 4.4110e-004	 7.0415e+000	 2.7142e+000	
-         165	 1.8773e-003	 1.4113e-003	 1.2349e-004	 4.4110e-004	 7.0415e+000	 2.7142e+000	
-         166	 1.8775e-003	 1.4112e-003	 1.2340e-004	 4.4110e-004	 7.0415e+000	 2.7142e+000	
-         167	 1.8776e-003	 1.4111e-003	 1.2331e-004	 4.4110e-004	 7.0415e+000	 2.7142e+000	
-         168	 1.8778e-003	 1.4110e-003	 1.2324e-004	 4.4110e-004	 7.0415e+000	 2.7142e+000	
-         169	 1.8779e-003	 1.4109e-003	 1.2318e-004	 4.4110e-004	 7.0415e+000	 2.7142e+000	
-         170	 1.8781e-003	 1.4108e-003	 1.2312e-004	 4.4110e-004	 7.0415e+000	 2.7142e+000	
-         171	 1.8782e-003	 1.4107e-003	 1.2307e-004	 4.4110e-004	 7.0415e+000	 2.7142e+000	
-         172	 1.8783e-003	 1.4106e-003	 1.2303e-004	 4.4110e-004	 7.0415e+000	 2.7142e+000	
-         173	 1.8785e-003	 1.4105e-003	 1.2299e-004	 4.4111e-004	 7.0415e+000	 2.7142e+000	
-         174	 1.8786e-003	 1.4104e-003	 1.2295e-004	 4.4111e-004	 7.0415e+000	 2.7142e+000	
-         175	 1.8787e-003	 1.4102e-003	 1.2292e-004	 4.4111e-004	 7.0415e+000	 2.7142e+000	
-         176	 1.8788e-003	 1.4101e-003	 1.2290e-004	 4.4111e-004	 7.0415e+000	 2.7142e+000	
-         177	 1.8790e-003	 1.4100e-003	 1.2287e-004	 4.4112e-004	 7.0415e+000	 2.7142e+000	
-         178	 1.8791e-003	 1.4099e-003	 1.2285e-004	 4.4112e-004	 7.0415e+000	 2.7142e+000	
-         179	 1.8792e-003	 1.4098e-003	 1.2283e-004	 4.4112e-004	 7.0415e+000	 2.7142e+000	
-         180	 1.8793e-003	 1.4097e-003	 1.2281e-004	 4.4113e-004	 7.0415e+000	 2.7142e+000	
-         181	 1.8795e-003	 1.4096e-003	 1.2280e-004	 4.4113e-004	 7.0415e+000	 2.7142e+000	
-         182	 1.8796e-003	 1.4095e-003	 1.2279e-004	 4.4113e-004	 7.0415e+000	 2.7142e+000	
-         183	 1.8797e-003	 1.4094e-003	 1.2277e-004	 4.4114e-004	 7.0415e+000	 2.7142e+000	
-         184	 1.8798e-003	 1.4093e-003	 1.2276e-004	 4.4114e-004	 7.0415e+000	 2.7142e+000	
-         185	 1.8799e-003	 1.4092e-003	 1.2275e-004	 4.4114e-004	 7.0415e+000	 2.7142e+000	
-         186	 1.8800e-003	 1.4091e-003	 1.2275e-004	 4.4115e-004	 7.0415e+000	 2.7142e+000	
-         187	 1.8801e-003	 1.4090e-003	 1.2274e-004	 4.4115e-004	 7.0415e+000	 2.7142e+000	
-         188	 1.8803e-003	 1.4089e-003	 1.2273e-004	 4.4115e-004	 7.0415e+000	 2.7142e+000	
-         189	 1.8804e-003	 1.4088e-003	 1.2273e-004	 4.4116e-004	 7.0415e+000	 2.7142e+000	
-         190	 1.8805e-003	 1.4087e-003	 1.2272e-004	 4.4116e-004	 7.0415e+000	 2.7142e+000	
-         191	 1.8806e-003	 1.4086e-003	 1.2272e-004	 4.4116e-004	 7.0415e+000	 2.7142e+000	
-         192	 1.8807e-003	 1.4085e-003	 1.2271e-004	 4.4117e-004	 7.0415e+000	 2.7142e+000	
-         193	 1.8808e-003	 1.4084e-003	 1.2271e-004	 4.4117e-004	 7.0415e+000	 2.7142e+000	
-         194	 1.8809e-003	 1.4083e-003	 1.2271e-004	 4.4118e-004	 7.0415e+000	 2.7142e+000	
-         195	 1.8810e-003	 1.4082e-003	 1.2270e-004	 4.4118e-004	 7.0415e+000	 2.7142e+000	
-         196	 1.8811e-003	 1.4081e-003	 1.2270e-004	 4.4118e-004	 7.0415e+000	 2.7142e+000	
-         197	 1.8812e-003	 1.4080e-003	 1.2270e-004	 4.4119e-004	 7.0415e+000	 2.7142e+000	
-         198	 1.8813e-003	 1.4079e-003	 1.2270e-004	 4.4119e-004	 7.0415e+000	 2.7142e+000	
-         199	 1.8814e-003	 1.4078e-003	 1.2270e-004	 4.4119e-004	 7.0415e+000	 2.7142e+000	
-         200	 1.8815e-003	 1.4077e-003	 1.2269e-004	 4.4120e-004	 7.0415e+000	 2.7142e+000	
diff --git a/examples_pc/ex15.out b/examples_pc/ex15.out
deleted file mode 100644
index b1942c95..00000000
--- a/examples_pc/ex15.out
+++ /dev/null
@@ -1,218 +0,0 @@
-   Input file: ..\examples\ex15
-  Output file: ex15.out
-Database file: ..\examples\ex15.dat
-
-------------------
-Reading data base.
-------------------
-
-	SOLUTION_MASTER_SPECIES
-	SOLUTION_SPECIES
-	END
-------------------------------------
-Reading input data for simulation 1.
-------------------------------------
-
-	TITLE Example 15.--1D Transport: Kinetic Biodegradation, Cell Growth, and Sorption
-	***********
-	PLEASE NOTE: This problem requires database file ex15.dat!!
-	***********
-	PRINT
-	        reset false
-			status false
-	SOLUTION 0 Pulse solution with NTA and cobalt
-	        units umol/L
-	        pH      6
-	        C       .49
-	        O(0)    62.5 
-	        Nta     5.23
-	        Co      5.23
-	        Na      1000
-	        Cl      1000
-	SOLUTION 1-10 Background solution initially filling column
-	        units umol/L
-	        pH      6
-	        C       .49
-	        O(0)    62.5 
-	        Na      1000
-	        Cl      1000
-	COPY solution 0 100 # for use later on, and in
-	COPY solution 1 101 # 20 cells model
-	END
-	RATES Rate expressions for the four kinetic reactions
-	        HNTA-2
-	        start
-	10 Ks = 7.64e-7
-	20 Ka = 6.25e-6
-	30 qm = 1.407e-3/3600
-	40 f1 = MOL("HNta-2")/(Ks + MOL("HNta-2"))
-	50 f2 = MOL("O2")/(Ka + MOL("O2"))
-	60 rate = -qm * KIN("Biomass") * f1 * f2 
-	70 moles = rate * TIME
-	80 PUT(rate, 1)   # save the rate for use in Biomass rate calculation
-	90 SAVE moles
-	        end
-	        Biomass
-	        start
-	10 Y = 65.14
-	20 b = 0.00208/3600
-	30 rate = GET(1)  # uses rate calculated in HTNA-2 rate calculation
-	40 rate = -Y*rate -b*M
-	50 moles = -rate * TIME
-	60 if (M + moles) < 0 then moles = -M
-	70 SAVE moles
-	        end
-	        Co_sorption
-	        start
-	10 km = 1/3600
-	20 kd = 5.07e-3
-	30 solids = 3.75e3
-	40 rate = -km*(MOL("Co+2") - (M/solids)/kd)
-	50 moles = rate * TIME
-	60 if (M - moles) < 0 then moles = M
-	70 SAVE moles
-	        end
-	        CoNta_sorption
-	        start
-	10 km = 1/3600
-	20 kd = 5.33e-4
-	30 solids = 3.75e3
-	40 rate = -km*(MOL("CoNta-") - (M/solids)/kd)
-	50 moles = rate * TIME
-	60 if (M - moles) < 0 then moles = M
-	70 SAVE moles
-	        end
-	KINETICS 1-10 Four kinetic reactions for all cells
-	        HNTA-2
-	                formula C -3.12 H -1.968 O -4.848 N -0.424 Nta 1.
-	        Biomass
-	                formula        H 0.0
-	                m              1.36e-4
-	        Co_sorption
-	                formula CoCl2
-	                m      0.0
-	                tol 1e-11
-	        CoNta_sorption
-	                formula NaCoNta
-	                m      0.0
-	                tol 1e-11
-	COPY kinetics 1 101 # to use with 20 cells                
-	END
-	SELECTED_OUTPUT
-	        file   ex15.sel
-	        molalities    Nta-3 CoNta- HNta-2 Co+2
-	USER_PUNCH
-	        headings        hours   Co_sorb CoNta_sorb      Biomass
-	        start
-	  10 punch TOTAL_TIME/3600 + 3600/2/3600
-	  20 punch KIN("Co_sorption")/3.75e3
-	  30 punch KIN("CoNta_sorption")/3.75e3
-	  40 punch KIN("Biomass")
-	USER_GRAPH 1 Example 15
-	        -headings 10_cells: Co+2 CoNTA- HNTA-2 pH
-	        -chart_title "Kinetic Biodegradation, Cell Growth, and Sorption: Dissolved Species"
-	        -axis_titles "Time, in hours" "Micromoles per kilogram water" "pH"
-	        -axis_scale x_axis 0 75
-	        -axis_scale y_axis 0 4
-	        -axis_scale secondary_y_axis 5.799 6.8 0.2 0.1
-	        -plot_concentration_vs t
-	        -start
-	  10 x = TOTAL_TIME/3600 + 3600/2/3600
-	  20 PLOT_XY -1, -1, line_width = 0, symbol_size = 0
-	  30 PLOT_XY x, MOL("Co+2") * 1e6, color = Red, line_width = 0, symbol_size = 4
-	  40 PLOT_XY x, MOL("CoNta-") * 1e6, color = Green, line_width = 0, symbol_size = 4
-	  50 PLOT_XY x, MOL("HNta-2") * 1e6, color = Blue, line_width = 0, symbol_size = 4
-	  60 PLOT_XY x, -LA("H+"), y-axis = 2, color = Magenta, line_width = 0, symbol_size = 4
-	        -end
-	USER_GRAPH 2 Example 15
-	        -headings 10_cells: Co+2 CoNTA- Biomass
-	        -chart_title "Kinetic Biodegradation, Cell Growth, and Sorption: Sorbed Species"
-	        -axis_titles "Time, in hours"  "Nanomoles per kilogram water"              "Biomass, in milligrams per liter"
-	        -axis_scale x_axis 0 75
-	        -axis_scale y_axis 0 2
-	        -axis_scale secondary_y_axis 0 0.4
-	        -plot_concentration_vs t
-	        -start
-	  10 x = TOTAL_TIME/3600 + 3600/2/3600
-	  20 PLOT_XY -1, -1, line_width = 0, symbol_size = 0
-	  30 PLOT_XY x, KIN("Co_sorption") / 3.75e3 * 1e9, color = Red, line_width = 0, symbol_size = 4
-	  40 PLOT_XY x, KIN("CoNta_sorption") / 3.75e3 * 1e9, color = Green, line_width = 0,        symbol_size = 4
-	  50 PLOT_XY x, KIN("Biomass") * 1e3, y-axis = 2, color = Magenta, line_width = 0,        symbol_size = 4
-	        -end          -end
-	TRANSPORT First 20 hours have NTA and cobalt in infilling solution
-	        cells                10
-	        lengths              1
-	        shifts               20
-	        time_step            3600
-	        flow_direction       forward
-	        boundary_conditions  flux flux
-	        dispersivities       .05
-	        correct_disp         true
-	        diffusion_coefficient 0.0
-	        punch_cells          10
-	        punch_frequency      1
-	        print_cells          10
-	        print_frequency      5
-	COPY solution 101 0 # initial column solution becomes influent
-WARNING: Cell-lengths were read for 1 cells. Last value is used till cell 10.
-WARNING: Dispersivities were read for 1 cells. Last value is used till cell 10.
-	END
-	TRANSPORT Last 55 hours with background infilling solution
-	        shifts               55
-	COPY cell 100 0 # for the 20 cell model...
-	COPY cell 101 1-20
-	END
-	USER_PUNCH
-	        start
-	  10 punch TOTAL_TIME/3600 + 3600/4/3600
-	  20 punch KIN("Co_sorption")/3.75e3
-	  30 punch KIN("CoNta_sorption")/3.75e3
-	  40 punch KIN("Biomass")
-	        end
-	USER_GRAPH 1
-	        -headings 20_cells: Co+2 CoNTA- HNTA-2 pH
-	        -start
-	  10 x = TOTAL_TIME/3600 + 3600/4/3600
-	  20 PLOT_XY -1, -1, line_width = 0, symbol_size = 0
-	  30 PLOT_XY x, MOL("Co+2") * 1e6, color = Red, symbol_size = 0
-	  40 PLOT_XY x, MOL("CoNta-") * 1e6, color = Green, symbol_size = 0
-	  50 PLOT_XY x, MOL("HNta-2") * 1e6, color = Blue, symbol_size = 0
-	  60 PLOT_XY x, -LA("H+"), y-axis = 2, color = Magenta, symbol_size = 0
-	        -end
-	USER_GRAPH 2
-	        -headings 20_cells: Co+2 CoNTA- Biomass
-	        -start
-	  10 x = TOTAL_TIME/3600 + 3600/4/3600
-	  20 PLOT_XY -1, -1, line_width = 0, symbol_size = 0
-	  30 PLOT_XY x, KIN("Co_sorption") / 3.75e3 * 1e9, color = Red, symbol_size = 0
-	  40 PLOT_XY x, KIN("CoNta_sorption") / 3.75e3 * 1e9, color = Green, symbol_size = 0
-	  60 PLOT_XY x, KIN("Biomass") * 1e3, y-axis = 2, color = Magenta, symbol_size = 0
-	        -end        
-	TRANSPORT First 20 hours have NTA and cobalt in infilling solution
-	        cells                20
-	        lengths              0.5
-	        shifts               40
-	        initial_time         0
-	        time_step            1800
-	        flow_direction       forward
-	        boundary_conditions  flux  flux
-	        dispersivities       .05
-	        correct_disp         true
-	        diffusion_coefficient 0.0
-	        punch_cells          20
-	        punch_frequency      2
-	        print_cells          20
-	        print_frequency      10
-	COPY cell 101 0
-WARNING: Cell-lengths were read for 1 cells. Last value is used till cell 20.
-WARNING: Dispersivities were read for 1 cells. Last value is used till cell 20.
-	END
-WARNING: USER_PUNCH: Headings count doesn't match number of calls to PUNCH.
-
-	TRANSPORT Last 55 hours with background infilling solution
-	        shifts               110
-	END
---------------------------------
-End of Run after 14.903 Seconds.
---------------------------------
-
diff --git a/examples_pc/ex15.sel b/examples_pc/ex15.sel
deleted file mode 100644
index 415010bb..00000000
--- a/examples_pc/ex15.sel
+++ /dev/null
@@ -1,155 +0,0 @@
-         sim	       state	        soln	      dist_x	        time	        step	          pH	          pe	     m_Nta-3	    m_CoNta-	    m_HNta-2	      m_Co+2	       hours	     Co_sorb	  CoNta_sorb	     Biomass	
-           1	      transp	          10	         9.5	           0	           0	           6	     14.3937	 0.0000e+000	 0.0000e+000	 0.0000e+000	 0.0000e+000	 5.0000e-001	 0.0000e+000	 0.0000e+000	 0.0000e+000	
-           1	      transp	          10	         9.5	        3600	           1	           6	     14.3937	 0.0000e+000	 0.0000e+000	 0.0000e+000	 0.0000e+000	 1.5000e+000	 0.0000e+000	 0.0000e+000	 1.3572e-004	
-           1	      transp	          10	         9.5	        7200	           2	           6	     14.3937	 0.0000e+000	 0.0000e+000	 0.0000e+000	 0.0000e+000	 2.5000e+000	 0.0000e+000	 0.0000e+000	 1.3544e-004	
-           1	      transp	          10	         9.5	       10800	           3	           6	     14.3937	 0.0000e+000	 0.0000e+000	 0.0000e+000	 0.0000e+000	 3.5000e+000	 0.0000e+000	 0.0000e+000	 1.3515e-004	
-           1	      transp	          10	         9.5	       14400	           4	           6	     14.3937	 0.0000e+000	 0.0000e+000	 0.0000e+000	 0.0000e+000	 4.5000e+000	 0.0000e+000	 0.0000e+000	 1.3487e-004	
-           1	      transp	          10	         9.5	       18000	           5	           6	     14.3937	 4.1636e-017	 4.8355e-019	 8.3075e-013	 2.3172e-014	 5.5000e+000	 6.1781e-018	 1.4377e-022	 1.3459e-004	
-           1	      transp	          10	         9.5	       21600	           6	     6.00019	     14.3935	 5.3586e-015	 7.6671e-015	 1.0687e-010	 2.8548e-012	 6.5000e+000	 1.0994e-015	 2.6066e-018	 1.3431e-004	
-           1	      transp	          10	         9.5	       25200	           7	     6.00441	     14.3893	 1.1039e-013	 3.4338e-012	 2.1803e-009	 6.2065e-011	 7.5000e+000	 2.2731e-014	 9.7753e-016	 1.3406e-004	
-           1	      transp	          10	         9.5	       28800	           8	     6.03587	     14.3576	 8.7248e-013	 1.8088e-010	 1.6028e-008	 4.1366e-010	 8.5000e+000	 1.5703e-013	 4.8045e-014	 1.3399e-004	
-           1	      transp	          10	         9.5	       32400	           9	     6.12883	      14.264	 3.7779e-012	 1.9561e-009	 5.6030e-008	 1.0331e-009	 9.5000e+000	 4.8525e-013	 5.5433e-013	 1.3445e-004	
-           1	      transp	          10	         9.5	       36000	          10	      6.2369	     14.1549	 9.6448e-012	 8.0004e-009	 1.1153e-007	 1.6551e-009	 1.0500e+001	 9.8421e-013	 2.4608e-012	 1.3556e-004	
-           1	      transp	          10	         9.5	       39600	          11	     6.30614	     14.0851	 1.5152e-011	 2.0272e-008	 1.4940e-007	 2.6695e-009	 1.1500e+001	 1.7623e-012	 6.7849e-012	 1.3707e-004	
-           1	      transp	          10	         9.5	       43200	          12	     6.35376	     14.0371	 1.9799e-011	 4.1065e-008	 1.7494e-007	 4.1384e-009	 1.2500e+001	 2.9364e-012	 1.4662e-011	 1.3886e-004	
-           1	      transp	          10	         9.5	       46800	          13	      6.3909	     13.9998	 2.3996e-011	 7.2616e-008	 1.9464e-007	 6.0380e-009	 1.3500e+001	 4.6059e-012	 2.7261e-011	 1.4085e-004	
-           1	      transp	          10	         9.5	       50400	          14	      6.4217	     13.9688	 2.7923e-011	 1.1683e-007	 2.1099e-007	 8.3484e-009	 1.4500e+001	 6.8561e-012	 4.5675e-011	 1.4301e-004	
-           1	      transp	          10	         9.5	       54000	          15	     6.44804	     13.9423	 3.1619e-011	 1.7515e-007	 2.2486e-007	 1.1052e-008	 1.5500e+001	 9.7615e-012	 7.0827e-011	 1.4533e-004	
-           1	      transp	          10	         9.5	       57600	          16	     6.47097	     13.9193	 3.5087e-011	 2.4844e-007	 2.3669e-007	 1.4128e-008	 1.6500e+001	 1.3385e-011	 1.0340e-010	 1.4778e-004	
-           1	      transp	          10	         9.5	       61200	          17	     6.49117	     13.8989	 3.8321e-011	 3.3699e-007	 2.4675e-007	 1.7546e-008	 1.7500e+001	 1.7779e-011	 1.4381e-010	 1.5036e-004	
-           1	      transp	          10	         9.5	       64800	          18	     6.50914	     13.8808	 4.1316e-011	 4.4051e-007	 2.5526e-007	 2.1274e-008	 1.8500e+001	 2.2982e-011	 1.9215e-010	 1.5306e-004	
-           1	      transp	          10	         9.5	       68400	          19	     6.52519	     13.8647	 4.4065e-011	 5.5820e-007	 2.6236e-007	 2.5276e-008	 1.9500e+001	 2.9022e-011	 2.4826e-010	 1.5586e-004	
-           1	      transp	          10	         9.5	       72000	          20	     6.53959	     13.8502	 4.6562e-011	 6.8880e-007	 2.6819e-007	 2.9517e-008	 2.0500e+001	 3.5915e-011	 3.1170e-010	 1.5876e-004	
-           2	      transp	          10	         9.5	       72000	           0	     6.53959	     13.8502	 4.6562e-011	 6.8880e-007	 2.6819e-007	 2.9517e-008	 2.0500e+001	 0.0000e+000	 0.0000e+000	 0.0000e+000	
-           2	      transp	          10	         9.5	       75600	           1	     6.55254	     13.8371	 4.8804e-011	 8.3068e-007	 2.7284e-007	 3.3961e-008	 2.1500e+001	 4.3669e-011	 3.8179e-010	 1.6174e-004	
-           2	      transp	          10	         9.5	       79200	           2	     6.56419	     13.8254	 5.0791e-011	 9.8198e-007	 2.7644e-007	 3.8576e-008	 2.2500e+001	 5.2280e-011	 4.5769e-010	 1.6481e-004	
-           2	      transp	          10	         9.5	       82800	           3	     6.57469	     13.8148	 5.2526e-011	 1.1406e-006	 2.7905e-007	 4.3329e-008	 2.3500e+001	 6.1739e-011	 5.3842e-010	 1.6796e-004	
-           2	      transp	          10	         9.5	       86400	           4	     6.58413	     13.8053	 5.4012e-011	 1.3046e-006	 2.8077e-007	 4.8193e-008	 2.4500e+001	 7.2027e-011	 6.2293e-010	 1.7117e-004	
-           2	      transp	          10	         9.5	       90000	           5	     6.59263	     13.7967	 5.5256e-011	 1.4717e-006	 2.8168e-007	 5.3142e-008	 2.5500e+001	 8.3123e-011	 7.1013e-010	 1.7444e-004	
-           2	      transp	          10	         9.5	       93600	           6	     6.60028	      13.789	 5.6269e-011	 1.6400e-006	 2.8183e-007	 5.8153e-008	 2.6500e+001	 9.4998e-011	 7.9893e-010	 1.7778e-004	
-           2	      transp	          10	         9.5	       97200	           7	     6.60754	     13.7817	 5.7056e-011	 1.8075e-006	 2.8103e-007	 6.3208e-008	 2.7500e+001	 1.0762e-010	 8.8826e-010	 1.8116e-004	
-           2	      transp	          10	         9.5	      100800	           8	     6.61795	     13.7713	 5.7637e-011	 1.9718e-006	 2.7717e-007	 6.8258e-008	 2.8500e+001	 1.2096e-010	 9.7697e-010	 1.8457e-004	
-           2	      transp	          10	         9.5	      104400	           9	     6.64212	     13.7473	 5.8212e-011	 2.1299e-006	 2.6478e-007	 7.3002e-008	 2.9500e+001	 1.3490e-010	 1.0636e-009	 1.8791e-004	
-           2	      transp	          10	         9.5	      108000	          10	      6.6795	     13.7103	 5.8949e-011	 2.2783e-006	 2.4602e-007	 7.7114e-008	 3.0500e+001	 1.4924e-010	 1.1465e-009	 1.9109e-004	
-           2	      transp	          10	         9.5	      111600	          11	     6.69156	     13.6985	 5.8746e-011	 2.4117e-006	 2.3846e-007	 8.1911e-008	 3.1500e+001	 1.6415e-010	 1.2236e-009	 1.9424e-004	
-           2	      transp	          10	         9.5	      115200	          12	     6.68638	     13.7039	 5.7684e-011	 2.5260e-006	 2.3696e-007	 8.7374e-008	 3.2500e+001	 1.7978e-010	 1.2925e-009	 1.9741e-004	
-           2	      transp	          10	         9.5	      118800	          13	     6.67462	     13.7157	 5.6097e-011	 2.6183e-006	 2.3676e-007	 9.3127e-008	 3.3500e+001	 1.9616e-010	 1.3514e-009	 2.0062e-004	
-           2	      transp	          10	         9.5	      122400	          14	     6.66009	     13.7304	 5.4144e-011	 2.6860e-006	 2.3630e-007	 9.8982e-008	 3.4500e+001	 2.1330e-010	 1.3987e-009	 2.0387e-004	
-           2	      transp	          10	         9.5	      126000	          15	     6.64373	     13.7469	 5.1900e-011	 2.7276e-006	 2.3520e-007	 1.0486e-007	 3.5500e+001	 2.3114e-010	 1.4332e-009	 2.0716e-004	
-           2	      transp	          10	         9.5	      129600	          16	     6.62579	     13.7649	 4.9419e-011	 2.7424e-006	 2.3341e-007	 1.1072e-007	 3.6500e+001	 2.4964e-010	 1.4540e-009	 2.1047e-004	
-           2	      transp	          10	         9.5	      133200	          17	     6.60638	     13.7845	 4.6754e-011	 2.7304e-006	 2.3091e-007	 1.1652e-007	 3.7500e+001	 2.6875e-010	 1.4608e-009	 2.1379e-004	
-           2	      transp	          10	         9.5	      136800	          18	     6.58562	     13.8054	 4.3956e-011	 2.6927e-006	 2.2772e-007	 1.2223e-007	 3.8500e+001	 2.8841e-010	 1.4537e-009	 2.1712e-004	
-           2	      transp	          10	         9.5	      140400	          19	     6.56361	     13.8275	 4.1075e-011	 2.6309e-006	 2.2386e-007	 1.2780e-007	 3.9500e+001	 3.0854e-010	 1.4333e-009	 2.2044e-004	
-           2	      transp	          10	         9.5	      144000	          20	     6.54047	     13.8508	 3.8158e-011	 2.5474e-006	 2.1934e-007	 1.3320e-007	 4.0500e+001	 3.2906e-010	 1.4004e-009	 2.2375e-004	
-           2	      transp	          10	         9.5	      147600	          21	     6.51631	     13.8751	 3.5247e-011	 2.4449e-006	 2.1419e-007	 1.3841e-007	 4.1500e+001	 3.4990e-010	 1.3562e-009	 2.2702e-004	
-           2	      transp	          10	         9.5	      151200	          22	     6.49127	     13.9003	 3.2379e-011	 2.3266e-006	 2.0845e-007	 1.4337e-007	 4.2500e+001	 3.7097e-010	 1.3021e-009	 2.3026e-004	
-           2	      transp	          10	         9.5	      154800	          23	     6.46547	     13.9262	 2.9588e-011	 2.1956e-006	 2.0213e-007	 1.4806e-007	 4.3500e+001	 3.9217e-010	 1.2398e-009	 2.3344e-004	
-           2	      transp	          10	         9.5	      158400	          24	     6.43907	     13.9527	 2.6899e-011	 2.0552e-006	 1.9529e-007	 1.5245e-007	 4.4500e+001	 4.1340e-010	 1.1710e-009	 2.3656e-004	
-           2	      transp	          10	         9.5	      162000	          25	     6.41223	     13.9797	 2.4336e-011	 1.9087e-006	 1.8794e-007	 1.5649e-007	 4.5500e+001	 4.3456e-010	 1.0972e-009	 2.3959e-004	
-           2	      transp	          10	         9.5	      165600	          26	     6.38512	     14.0069	 2.1913e-011	 1.7589e-006	 1.8013e-007	 1.6016e-007	 4.6500e+001	 4.5554e-010	 1.0202e-009	 2.4253e-004	
-           2	      transp	          10	         9.5	      169200	          27	     6.35794	     14.0343	 1.9643e-011	 1.6088e-006	 1.7189e-007	 1.6342e-007	 4.7500e+001	 4.7623e-010	 9.4150e-010	 2.4537e-004	
-           2	      transp	          10	         9.5	      172800	          28	     6.33089	     14.0614	 1.7532e-011	 1.4607e-006	 1.6329e-007	 1.6624e-007	 4.8500e+001	 4.9652e-010	 8.6254e-010	 2.4809e-004	
-           2	      transp	          10	         9.5	      176400	          29	     6.30416	     14.0883	 1.5584e-011	 1.3168e-006	 1.5436e-007	 1.6859e-007	 4.9500e+001	 5.1630e-010	 7.8460e-010	 2.5068e-004	
-           2	      transp	          10	         9.5	      180000	          30	     6.27797	     14.1146	 1.3798e-011	 1.1788e-006	 1.4516e-007	 1.7047e-007	 5.0500e+001	 5.3545e-010	 7.0877e-010	 2.5312e-004	
-           2	      transp	          10	         9.5	      183600	          31	     6.25252	     14.1402	 1.2170e-011	 1.0482e-006	 1.3576e-007	 1.7185e-007	 5.1500e+001	 5.5388e-010	 6.3597e-010	 2.5541e-004	
-           2	      transp	          10	         9.5	      187200	          32	       6.228	     14.1648	 1.0695e-011	 9.2591e-007	 1.2623e-007	 1.7274e-007	 5.2500e+001	 5.7148e-010	 5.6693e-010	 2.5754e-004	
-           2	      transp	          10	         9.5	      190800	          33	     6.20459	     14.1883	 9.3648e-012	 8.1273e-007	 1.1666e-007	 1.7316e-007	 5.3500e+001	 5.8818e-010	 5.0219e-010	 2.5949e-004	
-           2	      transp	          10	         9.5	      194400	          34	     6.18244	     14.2105	 8.1717e-012	 7.0904e-007	 1.0712e-007	 1.7312e-007	 5.4500e+001	 6.0391e-010	 4.4212e-010	 2.6127e-004	
-           2	      transp	          10	         9.5	      198000	          35	     6.16167	     14.2314	 7.1059e-012	 6.1497e-007	 9.7713e-008	 1.7268e-007	 5.5500e+001	 6.1861e-010	 3.8695e-010	 2.6286e-004	
-           2	      transp	          10	         9.5	      201600	          36	     6.14237	     14.2508	 6.1578e-012	 5.3042e-007	 8.8524e-008	 1.7187e-007	 5.6500e+001	 6.3226e-010	 3.3676e-010	 2.6427e-004	
-           2	      transp	          10	         9.5	      205200	          37	     6.12459	     14.2686	 5.3178e-012	 4.5509e-007	 7.9641e-008	 1.7075e-007	 5.7500e+001	 6.4483e-010	 2.9149e-010	 2.6550e-004	
-           2	      transp	          10	         9.5	      208800	          38	     6.10837	     14.2849	 4.5763e-012	 3.8853e-007	 7.1145e-008	 1.6940e-007	 5.8500e+001	 6.5634e-010	 2.5101e-010	 2.6655e-004	
-           2	      transp	          10	         9.5	      212400	          39	     6.09369	     14.2996	 3.9244e-012	 3.3017e-007	 6.3107e-008	 1.6787e-007	 5.9500e+001	 6.6679e-010	 2.1511e-010	 2.6742e-004	
-           2	      transp	          10	         9.5	      216000	          40	     6.08053	     14.3129	 3.3534e-012	 2.7937e-007	 5.5584e-008	 1.6623e-007	 6.0500e+001	 6.7624e-010	 1.8349e-010	 2.6813e-004	
-           2	      transp	          10	         9.5	      219600	          41	     6.06883	     14.3246	 2.8552e-012	 2.3545e-007	 4.8619e-008	 1.6454e-007	 6.1500e+001	 6.8474e-010	 1.5585e-010	 2.6869e-004	
-           2	      transp	          10	         9.5	      223200	          42	     6.05851	      14.335	 2.4224e-012	 1.9772e-007	 4.2241e-008	 1.6286e-007	 6.2500e+001	 6.9233e-010	 1.3184e-010	 2.6910e-004	
-           2	      transp	          10	         9.5	      226800	          43	     6.04948	     14.3441	 2.0479e-012	 1.6548e-007	 3.6461e-008	 1.6123e-007	 6.3500e+001	 6.9911e-010	 1.1112e-010	 2.6938e-004	
-           2	      transp	          10	         9.5	      230400	          44	     6.04163	     14.3519	 1.7253e-012	 1.3809e-007	 3.1277e-008	 1.5969e-007	 6.4500e+001	 7.0513e-010	 9.3326e-011	 2.6955e-004	
-           2	      transp	          10	         9.5	      234000	          45	     6.03487	     14.3587	 1.4485e-012	 1.1491e-007	 2.6672e-008	 1.5827e-007	 6.5500e+001	 7.1047e-010	 7.8132e-011	 2.6960e-004	
-           2	      transp	          10	         9.5	      237600	          46	     6.02908	     14.3645	 1.2122e-012	 9.5378e-008	 2.2620e-008	 1.5699e-007	 6.6500e+001	 7.1521e-010	 6.5220e-011	 2.6957e-004	
-           2	      transp	          10	         9.5	      241200	          47	     6.02415	     14.3695	 1.0113e-012	 7.8988e-008	 1.9086e-008	 1.5585e-007	 6.7500e+001	 7.1941e-010	 5.4292e-011	 2.6945e-004	
-           2	      transp	          10	         9.5	      244800	          48	     6.01999	     14.3737	 8.4110e-013	 6.5277e-008	 1.6027e-008	 1.5485e-007	 6.8500e+001	 7.2315e-010	 4.5082e-011	 2.6926e-004	
-           2	      transp	          10	         9.5	      248400	          49	     6.01648	     14.3772	 6.9760e-013	 5.3842e-008	 1.3400e-008	 1.5400e-007	 6.9500e+001	 7.2648e-010	 3.7348e-011	 2.6901e-004	
-           2	      transp	          10	         9.5	      252000	          50	     6.01355	     14.3801	 5.7705e-013	 4.4330e-008	 1.1160e-008	 1.5328e-007	 7.0500e+001	 7.2947e-010	 3.0873e-011	 2.6870e-004	
-           2	      transp	          10	         9.5	      255600	          51	     6.01111	     14.3826	 4.7615e-013	 3.6437e-008	 9.2604e-009	 1.5268e-007	 7.1500e+001	 7.3215e-010	 2.5469e-011	 2.6836e-004	
-           2	      transp	          10	         9.5	      259200	          52	     6.00908	     14.3846	 3.9198e-013	 2.9901e-008	 7.6592e-009	 1.5220e-007	 7.2500e+001	 7.3458e-010	 2.0972e-011	 2.6798e-004	
-           2	      transp	          10	         9.5	      262800	          53	     6.00741	     14.3863	 3.2200e-013	 2.4501e-008	 6.3161e-009	 1.5182e-007	 7.3500e+001	 7.3678e-010	 1.7238e-011	 2.6756e-004	
-           2	      transp	          10	         9.5	      266400	          54	     6.00603	     14.3877	 2.6398e-013	 2.0046e-008	 5.1944e-009	 1.5152e-007	 7.4500e+001	 7.3880e-010	 1.4145e-011	 2.6713e-004	
-           2	      transp	          10	         9.5	      270000	          55	      6.0049	     14.3888	 2.1600e-013	 1.6379e-008	 4.2615e-009	 1.5130e-007	 7.5500e+001	 7.4066e-010	 1.1589e-011	 2.6667e-004	
-           3	      transp	          20	        9.75	           0	           0	           6	     14.3937	 0.0000e+000	 0.0000e+000	 0.0000e+000	 0.0000e+000	 2.5000e-001	 0.0000e+000	 0.0000e+000	 0.0000e+000	
-           3	      transp	          20	        9.75	        3600	           2	           6	     14.3937	 0.0000e+000	 0.0000e+000	 0.0000e+000	 0.0000e+000	 1.2500e+000	 0.0000e+000	 0.0000e+000	 1.3572e-004	
-           3	      transp	          20	        9.75	        7200	           4	           6	     14.3937	 0.0000e+000	 0.0000e+000	 0.0000e+000	 0.0000e+000	 2.2500e+000	 0.0000e+000	 0.0000e+000	 1.3544e-004	
-           3	      transp	          20	        9.75	       10800	           6	           6	     14.3937	 0.0000e+000	 0.0000e+000	 0.0000e+000	 0.0000e+000	 3.2500e+000	 0.0000e+000	 0.0000e+000	 1.3515e-004	
-           3	      transp	          20	        9.75	       14400	           8	           6	     14.3937	 0.0000e+000	 0.0000e+000	 0.0000e+000	 0.0000e+000	 4.2500e+000	 0.0000e+000	 0.0000e+000	 1.3487e-004	
-           3	      transp	          20	        9.75	       18000	          10	           6	     14.3937	 1.5238e-020	 5.3050e-026	 3.0404e-016	 6.9464e-018	 5.2500e+000	 6.1742e-022	 4.9718e-030	 1.3459e-004	
-           3	      transp	          20	        9.75	       21600	          12	     6.00001	     14.3937	 1.5975e-016	 4.1405e-018	 3.1874e-012	 5.1715e-014	 6.2500e+000	 6.9697e-018	 4.6156e-022	 1.3431e-004	
-           3	      transp	          20	        9.75	       25200	          14	     6.00099	     14.3927	 2.2502e-014	 7.4018e-014	 4.4795e-010	 6.5633e-012	 7.2500e+000	 1.1424e-015	 1.0363e-017	 1.3404e-004	
-           3	      transp	          20	        9.75	       28800	          16	      6.0195	     14.3741	 4.3142e-013	 2.8750e-011	 8.2301e-009	 1.3296e-010	 8.2500e+000	 2.6874e-014	 4.0925e-015	 1.3383e-004	
-           3	      transp	          20	        9.75	       32400	          18	      6.0982	     14.2948	 2.5897e-012	 6.9410e-010	 4.1215e-008	 5.3477e-010	 9.2500e+000	 1.5046e-013	 1.1367e-013	 1.3395e-004	
-           3	      transp	          20	        9.75	       36000	          20	     6.20728	     14.1848	 7.5082e-012	 3.8106e-009	 9.2952e-008	 1.0126e-009	 1.0250e+001	 4.0151e-013	 7.6561e-013	 1.3465e-004	
-           3	      transp	          20	        9.75	       39600	          22	     6.28545	     14.1059	 1.3116e-011	 1.1318e-008	 1.3563e-007	 1.7217e-009	 1.1250e+001	 8.1923e-013	 2.6789e-012	 1.3586e-004	
-           3	      transp	          20	        9.75	       43200	          24	     6.33761	     14.0534	 1.7886e-011	 2.5308e-008	 1.6402e-007	 2.8233e-009	 1.2250e+001	 1.4963e-012	 6.7447e-012	 1.3740e-004	
-           3	      transp	          20	        9.75	       46800	          26	     6.37759	     14.0132	 2.2122e-011	 4.8085e-008	 1.8503e-007	 4.3370e-009	 1.3250e+001	 2.5327e-012	 1.4004e-011	 1.3918e-004	
-           3	      transp	          20	        9.75	       50400	          28	     6.41058	       13.98	 2.6101e-011	 8.1880e-008	 2.0233e-007	 6.2593e-009	 1.4250e+001	 4.0203e-012	 2.5577e-011	 1.4114e-004	
-           3	      transp	          20	        9.75	       54000	          30	     6.43869	     13.9517	 2.9881e-011	 1.2863e-007	 2.1712e-007	 8.5892e-009	 1.5250e+001	 6.0449e-012	 4.2563e-011	 1.4326e-004	
-           3	      transp	          20	        9.75	       57600	          32	     6.46311	     13.9271	 3.3464e-011	 1.8983e-007	 2.2986e-007	 1.1319e-008	 1.6250e+001	 8.6853e-012	 6.5952e-011	 1.4553e-004	
-           3	      transp	          20	        9.75	       61200	          34	     6.48462	     13.9055	 3.6842e-011	 2.6645e-007	 2.4084e-007	 1.4430e-008	 1.7250e+001	 1.2011e-011	 9.6546e-011	 1.4793e-004	
-           3	      transp	          20	        9.75	       64800	          36	     6.50373	     13.8863	 4.0006e-011	 3.5884e-007	 2.5026e-007	 1.7897e-008	 1.8250e+001	 1.6082e-011	 1.3490e-010	 1.5046e-004	
-           3	      transp	          20	        9.75	       68400	          38	     6.52082	     13.8691	 4.2945e-011	 4.6679e-007	 2.5828e-007	 2.1688e-008	 1.9250e+001	 2.0945e-011	 1.8130e-010	 1.5310e-004	
-           3	      transp	          20	        9.75	       72000	          40	     6.53617	     13.8536	 4.5647e-011	 5.8950e-007	 2.6500e-007	 2.5768e-008	 2.0250e+001	 2.6637e-011	 2.3572e-010	 1.5584e-004	
-           4	      transp	          20	        9.75	       72000	           0	     6.53617	     13.8536	 4.5647e-011	 5.8950e-007	 2.6500e-007	 2.5768e-008	 2.0250e+001	 0.0000e+000	 0.0000e+000	 0.0000e+000	
-           4	      transp	          20	        9.75	       75600	           2	     6.54997	     13.8397	 4.8105e-011	 7.2569e-007	 2.7053e-007	 3.0100e-008	 2.1250e+001	 3.3180e-011	 2.9788e-010	 1.5869e-004	
-           4	      transp	          20	        9.75	       79200	           4	      6.5624	     13.8272	 5.0312e-011	 8.7369e-007	 2.7496e-007	 3.4649e-008	 2.2250e+001	 4.0590e-011	 3.6721e-010	 1.6162e-004	
-           4	      transp	          20	        9.75	       82800	           6	     6.57359	     13.8159	 5.2265e-011	 1.0315e-006	 2.7837e-007	 3.9378e-008	 2.3250e+001	 4.8869e-011	 4.4295e-010	 1.6463e-004	
-           4	      transp	          20	        9.75	       86400	           8	     6.58366	     13.8058	 5.3964e-011	 1.1969e-006	 2.8083e-007	 4.4255e-008	 2.4250e+001	 5.8011e-011	 5.2415e-010	 1.6773e-004	
-           4	      transp	          20	        9.75	       90000	          10	      6.5927	     13.7967	 5.5412e-011	 1.3677e-006	 2.8242e-007	 4.9249e-008	 2.5250e+001	 6.8003e-011	 6.0975e-010	 1.7089e-004	
-           4	      transp	          20	        9.75	       93600	          12	     6.60083	     13.7885	 5.6614e-011	 1.5416e-006	 2.8320e-007	 5.4332e-008	 2.6250e+001	 7.8824e-011	 6.9861e-010	 1.7412e-004	
-           4	      transp	          20	        9.75	       97200	          14	     6.60819	     13.7811	 5.7579e-011	 1.7164e-006	 2.8319e-007	 5.9478e-008	 2.7250e+001	 9.0448e-011	 7.8957e-010	 1.7741e-004	
-           4	      transp	          20	        9.75	      100800	          16	     6.61729	     13.7719	 5.8329e-011	 1.8898e-006	 2.8092e-007	 6.4646e-008	 2.8250e+001	 1.0284e-010	 8.8146e-010	 1.8074e-004	
-           4	      transp	          20	        9.75	      104400	          18	     6.63937	       13.75	 5.9056e-011	 2.0592e-006	 2.7033e-007	 6.9572e-008	 2.9250e+001	 1.1593e-010	 9.7301e-010	 1.8406e-004	
-           4	      transp	          20	        9.75	      108000	          20	     6.67423	     13.7155	 5.9914e-011	 2.2213e-006	 2.5310e-007	 7.3975e-008	 3.0250e+001	 1.2955e-010	 1.0628e-009	 1.8727e-004	
-           4	      transp	          20	        9.75	      111600	          22	     6.69436	     13.6956	 6.0179e-011	 2.3715e-006	 2.4271e-007	 7.8630e-008	 3.1250e+001	 1.4366e-010	 1.1489e-009	 1.9039e-004	
-           4	      transp	          20	        9.75	      115200	          24	     6.69321	      13.697	 5.9460e-011	 2.5051e-006	 2.4044e-007	 8.4061e-008	 3.2250e+001	 1.5844e-010	 1.2293e-009	 1.9351e-004	
-           4	      transp	          20	        9.75	      118800	          26	     6.68242	     13.7079	 5.8084e-011	 2.6182e-006	 2.4079e-007	 8.9940e-008	 3.3250e+001	 1.7400e-010	 1.3019e-009	 1.9668e-004	
-           4	      transp	          20	        9.75	      122400	          28	      6.6682	     13.7222	 5.6285e-011	 2.7080e-006	 2.4110e-007	 9.5995e-008	 3.4250e+001	 1.9036e-010	 1.3646e-009	 1.9991e-004	
-           4	      transp	          20	        9.75	      126000	          30	     6.65201	     13.7385	 5.4150e-011	 2.7717e-006	 2.4076e-007	 1.0213e-007	 3.5250e+001	 2.0749e-010	 1.4157e-009	 2.0318e-004	
-           4	      transp	          20	        9.75	      129600	          32	     6.63414	     13.7565	 5.1734e-011	 2.8078e-006	 2.3968e-007	 1.0829e-007	 3.6250e+001	 2.2538e-010	 1.4540e-009	 2.0649e-004	
-           4	      transp	          20	        9.75	      133200	          34	      6.6147	     13.7761	 4.9089e-011	 2.8156e-006	 2.3784e-007	 1.1444e-007	 3.7250e+001	 2.4397e-010	 1.4782e-009	 2.0984e-004	
-           4	      transp	          20	        9.75	      136800	          36	     6.59379	     13.7972	 4.6268e-011	 2.7951e-006	 2.3522e-007	 1.2054e-007	 3.8250e+001	 2.6322e-010	 1.4881e-009	 2.1320e-004	
-           4	      transp	          20	        9.75	      140400	          38	     6.57153	     13.8196	 4.3324e-011	 2.7475e-006	 2.3185e-007	 1.2653e-007	 3.9250e+001	 2.8306e-010	 1.4833e-009	 2.1658e-004	
-           4	      transp	          20	        9.75	      144000	          40	     6.54802	     13.8432	 4.0310e-011	 2.6746e-006	 2.2771e-007	 1.3239e-007	 4.0250e+001	 3.0343e-010	 1.4644e-009	 2.1995e-004	
-           4	      transp	          20	        9.75	      147600	          42	     6.52337	      13.868	 3.7273e-011	 2.5790e-006	 2.2285e-007	 1.3806e-007	 4.1250e+001	 3.2424e-010	 1.4320e-009	 2.2331e-004	
-           4	      transp	          20	        9.75	      151200	          44	     6.49771	     13.8938	 3.4256e-011	 2.4638e-006	 2.1728e-007	 1.4350e-007	 4.2250e+001	 3.4543e-010	 1.3874e-009	 2.2665e-004	
-           4	      transp	          20	        9.75	      154800	          46	     6.47118	     13.9205	 3.1300e-011	 2.3322e-006	 2.1104e-007	 1.4867e-007	 4.3250e+001	 3.6688e-010	 1.3320e-009	 2.2994e-004	
-           4	      transp	          20	        9.75	      158400	          48	     6.44394	     13.9479	 2.8437e-011	 2.1880e-006	 2.0415e-007	 1.5352e-007	 4.4250e+001	 3.8850e-010	 1.2674e-009	 2.3319e-004	
-           4	      transp	          20	        9.75	      162000	          50	     6.41614	     13.9758	 2.5695e-011	 2.0348e-006	 1.9666e-007	 1.5801e-007	 4.5250e+001	 4.1019e-010	 1.1955e-009	 2.3636e-004	
-           4	      transp	          20	        9.75	      165600	          52	     6.38799	     14.0041	 2.3095e-011	 1.8760e-006	 1.8860e-007	 1.6208e-007	 4.6250e+001	 4.3182e-010	 1.1179e-009	 2.3946e-004	
-           4	      transp	          20	        9.75	      169200	          54	     6.35969	     14.0325	 2.0653e-011	 1.7151e-006	 1.8001e-007	 1.6570e-007	 4.7250e+001	 4.5328e-010	 1.0367e-009	 2.4246e-004	
-           4	      transp	          20	        9.75	      172800	          56	     6.33146	     14.0609	 1.8380e-011	 1.5551e-006	 1.7095e-007	 1.6882e-007	 4.8250e+001	 4.7444e-010	 9.5339e-010	 2.4534e-004	
-           4	      transp	          20	        9.75	      176400	          58	     6.30355	     14.0889	 1.6280e-011	 1.3985e-006	 1.6148e-007	 1.7140e-007	 4.9250e+001	 4.9517e-010	 8.6976e-010	 2.4810e-004	
-           4	      transp	          20	        9.75	      180000	          60	     6.27619	     14.1164	 1.4356e-011	 1.2478e-006	 1.5165e-007	 1.7343e-007	 5.0250e+001	 5.1535e-010	 7.8721e-010	 2.5073e-004	
-           4	      transp	          20	        9.75	      183600	          62	     6.24962	     14.1431	 1.2605e-011	 1.1048e-006	 1.4156e-007	 1.7487e-007	 5.1250e+001	 5.3485e-010	 7.0701e-010	 2.5319e-004	
-           4	      transp	          20	        9.75	      187200	          64	     6.22407	     14.1687	 1.1022e-011	 9.7077e-007	 1.3127e-007	 1.7574e-007	 5.2250e+001	 5.5355e-010	 6.3021e-010	 2.5549e-004	
-           4	      transp	          20	        9.75	      190800	          66	     6.19973	     14.1932	 9.5976e-012	 8.4680e-007	 1.2090e-007	 1.7604e-007	 5.3250e+001	 5.7134e-010	 5.5765e-010	 2.5761e-004	
-           4	      transp	          20	        9.75	      194400	          68	     6.17678	     14.2162	 8.3242e-012	 7.3347e-007	 1.1055e-007	 1.7581e-007	 5.4250e+001	 5.8813e-010	 4.8993e-010	 2.5955e-004	
-           4	      transp	          20	        9.75	      198000	          70	     6.15536	     14.2377	 7.1909e-012	 6.3103e-007	 1.0033e-007	 1.7509e-007	 5.5250e+001	 6.0384e-010	 4.2747e-010	 2.6129e-004	
-           4	      transp	          20	        9.75	      201600	          72	     6.13556	     14.2576	 6.1871e-012	 5.3940e-007	 9.0349e-008	 1.7395e-007	 5.6250e+001	 6.1843e-010	 3.7051e-010	 2.6284e-004	
-           4	      transp	          20	        9.75	      205200	          74	     6.11746	     14.2758	 5.3019e-012	 4.5826e-007	 8.0718e-008	 1.7246e-007	 5.7250e+001	 6.3185e-010	 3.1909e-010	 2.6418e-004	
-           4	      transp	          20	        9.75	      208800	          76	     6.10107	     14.2923	 4.5247e-012	 3.8709e-007	 7.1536e-008	 1.7070e-007	 5.8250e+001	 6.4410e-010	 2.7315e-010	 2.6534e-004	
-           4	      transp	          20	        9.75	      212400	          78	     6.08637	      14.307	 3.8454e-012	 3.2523e-007	 6.2889e-008	 1.6875e-007	 5.9250e+001	 6.5521e-010	 2.3247e-010	 2.6630e-004	
-           4	      transp	          20	        9.75	      216000	          80	     6.07332	     14.3201	 3.2542e-012	 2.7189e-007	 5.4844e-008	 1.6671e-007	 6.0250e+001	 6.6519e-010	 1.9677e-010	 2.6709e-004	
-           4	      transp	          20	        9.75	      219600	          82	     6.06184	     14.3316	 2.7422e-012	 2.2626e-007	 4.7453e-008	 1.6463e-007	 6.1250e+001	 6.7412e-010	 1.6570e-010	 2.6770e-004	
-           4	      transp	          20	        9.75	      223200	          84	     6.05183	     14.3417	 2.3008e-012	 1.8750e-007	 4.0743e-008	 1.6260e-007	 6.2250e+001	 6.8205e-010	 1.3887e-010	 2.6816e-004	
-           4	      transp	          20	        9.75	      226800	          86	     6.04319	     14.3504	 1.9223e-012	 1.5479e-007	 3.4723e-008	 1.6067e-007	 6.3250e+001	 6.8906e-010	 1.1587e-010	 2.6847e-004	
-           4	      transp	          20	        9.75	      230400	          88	     6.03578	     14.3578	 1.5993e-012	 1.2734e-007	 2.9385e-008	 1.5887e-007	 6.4250e+001	 6.9524e-010	 9.6273e-011	 2.6865e-004	
-           4	      transp	          20	        9.75	      234000	          90	     6.02949	     14.3641	 1.3251e-012	 1.0442e-007	 2.4703e-008	 1.5724e-007	 6.5250e+001	 7.0068e-010	 7.9687e-011	 2.6872e-004	
-           4	      transp	          20	        9.75	      237600	          92	     6.02419	     14.3694	 1.0936e-012	 8.5385e-008	 2.0638e-008	 1.5578e-007	 6.6250e+001	 7.0546e-010	 6.5726e-011	 2.6869e-004	
-           4	      transp	          20	        9.75	      241200	          94	     6.01975	     14.3739	 8.9916e-013	 6.9632e-008	 1.7143e-008	 1.5452e-007	 6.7250e+001	 7.0967e-010	 5.4034e-011	 2.6856e-004	
-           4	      transp	          20	        9.75	      244800	          96	     6.01606	     14.3776	 7.3665e-013	 5.6647e-008	 1.4164e-008	 1.5343e-007	 6.8250e+001	 7.1338e-010	 4.4288e-011	 2.6837e-004	
-           4	      transp	          20	        9.75	      248400	          98	     6.01301	     14.3807	 6.0148e-013	 4.5978e-008	 1.1647e-008	 1.5252e-007	 6.9250e+001	 7.1667e-010	 3.6198e-011	 2.6811e-004	
-           4	      transp	          20	        9.75	      252000	         100	      6.0105	     14.3832	 4.8955e-013	 3.7239e-008	 9.5346e-009	 1.5177e-007	 7.0250e+001	 7.1959e-010	 2.9508e-011	 2.6779e-004	
-           4	      transp	          20	        9.75	      255600	         102	     6.00844	     14.3853	 3.9728e-013	 3.0100e-008	 7.7742e-009	 1.5117e-007	 7.1250e+001	 7.2221e-010	 2.3996e-011	 2.6744e-004	
-           4	      transp	          20	        9.75	      259200	         104	     6.00677	     14.3869	 3.2151e-013	 2.4282e-008	 6.3157e-009	 1.5069e-007	 7.2250e+001	 7.2457e-010	 1.9469e-011	 2.6704e-004	
-           4	      transp	          20	        9.75	      262800	         106	     6.00542	     14.3883	 2.5952e-013	 1.9553e-008	 5.1139e-009	 1.5033e-007	 7.3250e+001	 7.2672e-010	 1.5761e-011	 2.6662e-004	
-           4	      transp	          20	        9.75	      266400	         108	     6.00432	     14.3894	 2.0897e-013	 1.5716e-008	 4.1282e-009	 1.5006e-007	 7.4250e+001	 7.2869e-010	 1.2733e-011	 2.6617e-004	
-           4	      transp	          20	        9.75	      270000	         110	     6.00344	     14.3903	 1.6789e-013	 1.2610e-008	 3.3234e-009	 1.4987e-007	 7.5250e+001	 7.3050e-010	 1.0267e-011	 2.6570e-004	
diff --git a/examples_pc/ex15a.out b/examples_pc/ex15a.out
deleted file mode 100644
index cd4b64c0..00000000
--- a/examples_pc/ex15a.out
+++ /dev/null
@@ -1,195 +0,0 @@
-   Input file: ..\examples\ex15a
-  Output file: ex15a.out
-Database file: ..\examples\ex15.dat
-
-------------------
-Reading data base.
-------------------
-
-	SOLUTION_MASTER_SPECIES
-	SOLUTION_SPECIES
-	END
-------------------------------------
-Reading input data for simulation 1.
-------------------------------------
-
-	TITLE Example 15.--1D Transport: Kinetic Biodegradation, Cell Growth, and Sorption
-	***********
-	PLEASE NOTE: This problem requires database file ex15.dat!!
-	***********
-	PRINT
-	        reset false
-			status false
-	SOLUTION 0 Pulse solution with NTA and cobalt
-	        units umol/L
-	        pH      6
-	        C       .49
-	        O(0)    62.5 
-	        Nta     5.23
-	        Co      5.23
-	        Na      1000
-	        Cl      1000
-	SOLUTION 1-10 Background solution initially filling column
-	        units umol/L
-	        pH      6
-	        C       .49
-	        O(0)    62.5 
-	        Na      1000
-	        Cl      1000
-	COPY solution 0 100 # for use later on, and in
-	COPY solution 1 101 # 20 cells model
-	END
-	RATES Rate expressions for the four kinetic reactions
-	        HNTA-2
-	        start
-	10 Ks = 7.64e-7
-	20 Ka = 6.25e-6
-	30 qm = 1.407e-3/3600
-	40 f1 = MOL("HNta-2")/(Ks + MOL("HNta-2"))
-	50 f2 = MOL("O2")/(Ka + MOL("O2"))
-	60 rate = -qm * KIN("Biomass") * f1 * f2 
-	70 moles = rate * TIME
-	80 PUT(rate, 1)   # save the rate for use in Biomass rate calculation
-	90 SAVE moles
-	        end
-	        Biomass
-	        start
-	10 Y = 65.14
-	20 b = 0.00208/3600
-	30 rate = GET(1)  # uses rate calculated in HTNA-2 rate calculation
-	40 rate = -Y*rate -b*M
-	50 moles = -rate * TIME
-	60 if (M + moles) < 0 then moles = -M
-	70 SAVE moles
-	        end
-	        Co_sorption
-	        start
-	10 km = 1/3600
-	20 kd = 5.07e-3
-	30 solids = 3.75e3
-	40 rate = -km*(MOL("Co+2") - (M/solids)/kd)
-	50 moles = rate * TIME
-	60 if (M - moles) < 0 then moles = M
-	70 SAVE moles
-	        end
-	        CoNta_sorption
-	        start
-	10 km = 1/3600
-	20 kd = 5.33e-4
-	30 solids = 3.75e3
-	40 rate = -km*(MOL("CoNta-") - (M/solids)/kd)
-	50 moles = rate * TIME
-	60 if (M - moles) < 0 then moles = M
-	70 SAVE moles
-	        end
-	KINETICS 1-10 Four kinetic reactions for all cells
-	        HNTA-2
-	                formula C -3.12 H -1.968 O -4.848 N -0.424 Nta 1.
-	        Biomass
-	                formula        H 0.0
-	                m              1.36e-4
-	        Co_sorption
-	                formula CoCl2
-	                m      0.0
-	                tol 1e-11
-	        CoNta_sorption
-	                formula NaCoNta
-	                m      0.0
-	                tol 1e-11
-	COPY kinetics 1 101 # to use with 20 cells                
-	END
-	SELECTED_OUTPUT
-	        file   ex15.sel
-	        molalities    Nta-3 CoNta- HNta-2 Co+2
-	USER_PUNCH
-	        headings        hours   Co_sorb CoNta_sorb      Biomass
-	        start
-	  10 punch TOTAL_TIME/3600 + 3600/2/3600
-	  20 punch KIN("Co_sorption")/3.75e3
-	  30 punch KIN("CoNta_sorption")/3.75e3
-	  40 punch KIN("Biomass")
-	        end
-	USER_GRAPH Example 15A
-	        -headings 10_cells: Co+2 CoNTA- HNTA-2 pH
-	        -chart_title "Example 15"
-	        -axis_titles "Time / hours" "umol / kgw" "pH"
-	        -axis_scale x_axis 0 75
-	        -axis_scale y_axis 0 4
-	        -axis_scale secondary_y_axis 5.799 6.8 0.2 0.1
-	        -plot_concentration_vs t
-	        -start
-	  10 x = TOTAL_TIME/3600 + 3600/2/3600
-	  20 PLOT_XY -1, -1, line_width = 0, symbol_size = 0
-	  30 PLOT_XY x, MOL("Co+2") * 1e6, color = Red, line_width = 0, symbol_size = 4
-	  40 PLOT_XY x, MOL("CoNta-") * 1e6, color = Green, line_width = 0, symbol_size = 4
-	  50 PLOT_XY x, MOL("HNta-2") * 1e6, color = Blue, line_width = 0, symbol_size = 4
-	  60 PLOT_XY x, -LA("H+"), y-axis = 2, color = Magenta, line_width = 0, symbol_size = 4
-	        -end
-	TRANSPORT First 20 hours have NTA and cobalt in infilling solution
-	        cells                10
-	        lengths              1
-	        shifts               20
-	        time_step            3600
-	        flow_direction       forward
-	        boundary_conditions  flux flux
-	        dispersivities       .05
-	        correct_disp         true
-	        diffusion_coefficient 0.0
-	        punch_cells          10
-	        punch_frequency      1
-	        print_cells          10
-	        print_frequency      5
-	COPY solution 101 0 # initial column solution becomes influent
-WARNING: Cell-lengths were read for 1 cells. Last value is used till cell 10.
-WARNING: Dispersivities were read for 1 cells. Last value is used till cell 10.
-	END
-	TRANSPORT Last 55 hours with background infilling solution
-	        shifts               55
-	COPY cell 100 0 # for the 20 cell model...
-	COPY cell 101 1-20
-	END
-	USER_PUNCH
-	        start
-	  10 punch TOTAL_TIME/3600 + 3600/4/3600
-	  20 punch KIN("Co_sorption")/3.75e3
-	  30 punch KIN("CoNta_sorption")/3.75e3
-	  40 punch KIN("Biomass")
-	        end
-	USER_GRAPH
-	        -headings 20_cells: Co+2 CoNTA- HNTA-2 pH
-	        -start
-	  10 x = TOTAL_TIME/3600 + 3600/4/3600
-	  20 PLOT_XY -1, -1, line_width = 0, symbol_size = 0
-	  30 PLOT_XY x, MOL("Co+2") * 1e6, color = Red, symbol_size = 0
-	  40 PLOT_XY x, MOL("CoNta-") * 1e6, color = Green, symbol_size = 0
-	  50 PLOT_XY x, MOL("HNta-2") * 1e6, color = Blue, symbol_size = 0
-	  60 PLOT_XY x, -LA("H+"), y-axis = 2, color = Magenta, symbol_size = 0
-	        -end
-	TRANSPORT First 20 hours have NTA and cobalt in infilling solution
-	        cells                20
-	        lengths              0.5
-	        shifts               40
-	        initial_time         0
-	        time_step            1800
-	        flow_direction       forward
-	        boundary_conditions  flux  flux
-	        dispersivities       .05
-	        correct_disp         true
-	        diffusion_coefficient 0.0
-	        punch_cells          20
-	        punch_frequency      2
-	        print_cells          20
-	        print_frequency      10
-	COPY cell 101 0
-WARNING: Cell-lengths were read for 1 cells. Last value is used till cell 20.
-WARNING: Dispersivities were read for 1 cells. Last value is used till cell 20.
-	END
-WARNING: USER_PUNCH: Headings count doesn't match number of calls to PUNCH.
-
-	TRANSPORT Last 55 hours with background infilling solution
-	        shifts               110
-	END
---------------------------------
-End of Run after 15.074 Seconds.
---------------------------------
-
diff --git a/examples_pc/ex15b.out b/examples_pc/ex15b.out
deleted file mode 100644
index 746e9021..00000000
--- a/examples_pc/ex15b.out
+++ /dev/null
@@ -1,192 +0,0 @@
-   Input file: ..\examples\ex15b
-  Output file: ex15b.out
-Database file: ..\examples\ex15.dat
-
-------------------
-Reading data base.
-------------------
-
-	SOLUTION_MASTER_SPECIES
-	SOLUTION_SPECIES
-	END
-------------------------------------
-Reading input data for simulation 1.
-------------------------------------
-
-	TITLE Example 15.--1D Transport: Kinetic Biodegradation, Cell Growth, and Sorption
-	***********
-	PLEASE NOTE: This problem requires database file ex15.dat!!
-	***********
-	PRINT
-	        reset false
-			status false
-	SOLUTION 0 Pulse solution with NTA and cobalt
-	        units umol/L
-	        pH      6
-	        C       .49
-	        O(0)    62.5 
-	        Nta     5.23
-	        Co      5.23
-	        Na      1000
-	        Cl      1000
-	SOLUTION 1-10 Background solution initially filling column
-	        units umol/L
-	        pH      6
-	        C       .49
-	        O(0)    62.5 
-	        Na      1000
-	        Cl      1000
-	COPY solution 0 100 # to use with 20 cells
-	COPY solution 1 101
-	END
-	RATES Rate expressions for the four kinetic reactions
-	        HNTA-2
-	        start
-	10 Ks = 7.64e-7
-	20 Ka = 6.25e-6
-	30 qm = 1.407e-3/3600
-	40 f1 = MOL("HNta-2")/(Ks + MOL("HNta-2"))
-	50 f2 = MOL("O2")/(Ka + MOL("O2"))
-	60 rate = -qm * KIN("Biomass") * f1 * f2 
-	70 moles = rate * TIME
-	80 PUT(rate, 1)   # save the rate for use in Biomass rate calculation
-	90 SAVE moles
-	        end
-	        Biomass
-	        start
-	10 Y = 65.14
-	20 b = 0.00208/3600
-	30 rate = GET(1)  # uses rate calculated in HTNA-2 rate calculation
-	40 rate = -Y*rate -b*M
-	50 moles = -rate * TIME
-	60 if (M + moles) < 0 then moles = -M
-	70 SAVE moles
-	        end
-	        Co_sorption
-	        start
-	10 km = 1/3600
-	20 kd = 5.07e-3
-	30 solids = 3.75e3
-	40 rate = -km*(MOL("Co+2") - (M/solids)/kd)
-	50 moles = rate * TIME
-	60 if (M - moles) < 0 then moles = M
-	70 SAVE moles
-	        end
-	        CoNta_sorption
-	        start
-	10 km = 1/3600
-	20 kd = 5.33e-4
-	30 solids = 3.75e3
-	40 rate = -km*(MOL("CoNta-") - (M/solids)/kd)
-	50 moles = rate * TIME
-	60 if (M - moles) < 0 then moles = M
-	70 SAVE moles
-	        end
-	KINETICS 1-10 Four kinetic reactions for all cells
-	        HNTA-2
-	                formula C -3.12 H -1.968 O -4.848 N -0.424 Nta 1.
-	        Biomass
-	                formula        H 0.0
-	                m              1.36e-4
-	        Co_sorption
-	                formula CoCl2
-	                m      0.0
-	                tol 1e-11
-	        CoNta_sorption
-	                formula NaCoNta
-	                m      0.0
-	                tol 1e-11
-	COPY kinetics 1 101 # to use with 20 cells                
-	END
-	SELECTED_OUTPUT
-	        file   ex15.sel
-	        molalities    Nta-3 CoNta- HNta-2 Co+2
-	USER_PUNCH
-	        headings        hours   Co_sorb CoNta_sorb      Biomass
-	        start
-	  10 punch TOTAL_TIME/3600 + 3600/2/3600
-	  20 punch KIN("Co_sorption")/3.75e3
-	  30 punch KIN("CoNta_sorption")/3.75e3
-	  40 punch KIN("Biomass")
-	        end
-	TRANSPORT First 20 hours have NTA and cobalt in infilling solution
-	        cells                10
-	        lengths              1
-	        shifts               20
-	        time_step            3600
-	        flow_direction       forward
-	        boundary_conditions  flux flux
-	        dispersivities       .05
-	        correct_disp         true
-	        diffusion_coefficient 0.0
-	        punch_cells          10
-	        punch_frequency      1
-	        print_cells          10
-	        print_frequency      5
-	        warnings false
-	USER_GRAPH Example 15B
-WARNING: Cell-lengths were read for 1 cells. Last value is used till cell 10.
-WARNING: Dispersivities were read for 1 cells. Last value is used till cell 10.
-	        -headings 10_cells: Co+2 CoNTA- Biomass
-	        -chart_title "Example 15, Sorbed Species"
-	        -axis_titles "Time / hours" "nmol / kgw" "Biomass / (mg/L)"
-	        -axis_scale x_axis 0 75
-	        -axis_scale y_axis 0 2
-	        -axis_scale secondary_y_axis 0 0.4
-	        -plot_concentration_vs t
-	        -start
-	  10 x = TOTAL_TIME/3600 + 3600/2/3600
-	  20 PLOT_XY -1, -1, line_width = 0, symbol_size = 0
-	  30 PLOT_XY x, KIN("Co_sorption") / 3.75e3 * 1e9, color = Red, line_width = 0, symbol_size = 4
-	  40 PLOT_XY x, KIN("CoNta_sorption") / 3.75e3 * 1e9, color = Green, line_width = 0, symbol_size = 4
-	  50 PLOT_XY x, KIN("Biomass") * 1e3, y-axis = 2, color = Magenta, line_width = 0, symbol_size = 4
-	        -end
-	COPY solution 101 0
-	END
-	TRANSPORT Last 55 hours with background infilling solution
-	        shifts               55
-	COPY cell 100 0
-	COPY cell 101 1-20
-	END
-	USER_PUNCH
-	        start
-	  10 punch TOTAL_TIME/3600 + 3600/4/3600
-	  20 punch KIN("Co_sorption")/3.75e3
-	  30 punch KIN("CoNta_sorption")/3.75e3
-	  40 punch KIN("Biomass")
-	        end
-	TRANSPORT First 20 hours have NTA and cobalt in infilling solution
-	        cells                20
-	        lengths              0.5
-	        shifts               40
-	        initial_time         0
-	        time_step            1800
-	        flow_direction       forward
-	        boundary_conditions  flux  flux
-	        dispersivities       .05
-	        correct_disp         true
-	        diffusion_coefficient 0.0
-	        punch_cells          20
-	        punch_frequency      2
-	        print_cells          20
-	        print_frequency      10
-	USER_GRAPH
-WARNING: Cell-lengths were read for 1 cells. Last value is used till cell 20.
-WARNING: Dispersivities were read for 1 cells. Last value is used till cell 20.
-	        -headings 20_cells: Co+2 CoNTA- Biomass
-	        -start
-	  10 x = TOTAL_TIME/3600 + 3600/4/3600
-	  20 PLOT_XY -1, -1, line_width = 0, symbol_size = 0
-	  30 PLOT_XY x, KIN("Co_sorption") / 3.75e3 * 1e9, color = Red, symbol_size = 0
-	  40 PLOT_XY x, KIN("CoNta_sorption") / 3.75e3 * 1e9, color = Green, symbol_size = 0
-	  60 PLOT_XY x, KIN("Biomass") * 1e3, y-axis = 2, color = Magenta, symbol_size = 0
-	        -end
-	COPY cell 101 0
-	END
-	TRANSPORT Last 55 hours with background infilling solution
-	        shifts               110
-	END
---------------------------------
-End of Run after 15.023 Seconds.
---------------------------------
-
diff --git a/examples_pc/ex16.out b/examples_pc/ex16.out
deleted file mode 100644
index 2d293730..00000000
--- a/examples_pc/ex16.out
+++ /dev/null
@@ -1,443 +0,0 @@
-   Input file: ..\examples\ex16
-  Output file: ex16.out
-Database file: ..\database\phreeqc.dat
-
-------------------
-Reading data base.
-------------------
-
-	SOLUTION_MASTER_SPECIES
-	SOLUTION_SPECIES
-	PHASES
-	EXCHANGE_MASTER_SPECIES
-	EXCHANGE_SPECIES
-	SURFACE_MASTER_SPECIES
-	SURFACE_SPECIES
-	RATES
-	END
-------------------------------------
-Reading input data for simulation 1.
-------------------------------------
-
-	TITLE Example 16.--Inverse modeling of Sierra springs
-	SOLUTION_SPREAD
-	        units mmol/L
-	Number	pH	Si	Ca	Mg	Na	K	Alkalinity	S(6)	Cl
-	1	6.2	0.273	0.078	0.029	0.134	0.028	0.328      	0.01	0.014
-	2	6.8	0.41	0.26	0.071	0.259	0.04	0.895    	0.025	0.03
-	INVERSE_MODELING 1
-	        solutions 1 2
-	        uncertainty 0.025
-	        range
-	        phases
-	                Halite
-	                Gypsum
-	                Kaolinite               precip
-	                Ca-montmorillonite      precip
-	                CO2(g)
-	                Calcite
-	                Chalcedony              precip
-	                Biotite                 dissolve
-	                Plagioclase             dissolve
-	        balances
-	                Ca      0.05     0.025
-	PHASES
-	Biotite
-	        KMg3AlSi3O10(OH)2 + 6H+ + 4H2O = K+ + 3Mg+2 + Al(OH)4- + 3H4SiO4 
-	        log_k  0.0      # No log_k, Inverse modeling only
-	Plagioclase
-	        Na0.62Ca0.38Al1.38Si2.62O8 + 5.52 H+ + 2.48H2O =                 0.62Na+ + 0.38Ca+2 + 1.38Al+3 + 2.62H4SiO4
-	        log_k  0.0      # No log_k, inverse modeling only
-	END
------
-TITLE
------
-
- Example 16.--Inverse modeling of Sierra springs
-
--------------------------------------------
-Beginning of initial solution calculations.
--------------------------------------------
-
-Initial solution 1.	
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	Alkalinity       3.280e-004  3.280e-004
-	Ca               7.800e-005  7.800e-005
-	Cl               1.400e-005  1.400e-005
-	K                2.800e-005  2.800e-005
-	Mg               2.900e-005  2.900e-005
-	Na               1.340e-004  1.340e-004
-	S(6)             1.000e-005  1.000e-005
-	Si               2.730e-004  2.730e-004
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   6.200    
-                                       pe  =   4.000    
-       Specific Conductance (uS/cm, 25 oC) = 37
-                          Density (g/cm3)  =   0.99708
-                               Volume (L)  =   1.00305
-                        Activity of water  =   1.000
-                           Ionic strength  =  4.851e-004
-                       Mass of water (kg)  =  1.000e+000
-                    Total carbon (mol/kg)  =  7.824e-004
-                       Total CO2 (mol/kg)  =  7.824e-004
-                      Temperature (deg C)  =  25.00
-                  Electrical balance (eq)  =  1.400e-005
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   1.90
-                               Iterations  =   8
-                                  Total H  = 1.110139e+002
-                                  Total O  = 5.550924e+001
-
-----------------------------Distribution of species----------------------------
-
-                                               Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
-
-   H+             6.465e-007  6.310e-007    -6.189    -6.200    -0.011      0.00
-   OH-            1.645e-008  1.604e-008    -7.784    -7.795    -0.011     -4.12
-   H2O            5.551e+001  1.000e+000     1.744    -0.000     0.000     18.07
-C(4)         7.824e-004
-   CO2            4.539e-004  4.539e-004    -3.343    -3.343     0.000     30.26
-   HCO3-          3.280e-004  3.200e-004    -3.484    -3.495    -0.011     24.58
-   CaHCO3+        2.939e-007  2.867e-007    -6.532    -6.543    -0.011      9.66
-   NaHCO3         1.049e-007  1.049e-007    -6.979    -6.979     0.000     19.41
-   MgHCO3+        1.003e-007  9.778e-008    -6.999    -7.010    -0.011      5.47
-   CO3-2          2.627e-008  2.378e-008    -7.581    -7.624    -0.043     -4.41
-   CaCO3          2.806e-009  2.806e-009    -8.552    -8.552     0.000    -14.60
-   MgCO3          5.927e-010  5.927e-010    -9.227    -9.227     0.000    -17.09
-   NaCO3-         1.422e-011  1.387e-011   -10.847   -10.858    -0.011     -0.67
-Ca           7.800e-005
-   Ca+2           7.760e-005  7.023e-005    -4.110    -4.153    -0.043    -18.17
-   CaHCO3+        2.939e-007  2.867e-007    -6.532    -6.543    -0.011      9.66
-   CaSO4          1.111e-007  1.111e-007    -6.954    -6.954     0.000      7.50
-   CaCO3          2.806e-009  2.806e-009    -8.552    -8.552     0.000    -14.60
-   CaOH+          1.894e-011  1.847e-011   -10.723   -10.733    -0.011     (0)  
-   CaHSO4+        4.724e-013  4.606e-013   -12.326   -12.337    -0.011     (0)  
-Cl           1.400e-005
-   Cl-            1.400e-005  1.365e-005    -4.854    -4.865    -0.011     18.07
-H(0)         5.636e-024
-   H2             2.818e-024  2.818e-024   -23.550   -23.550     0.000     28.61
-K            2.800e-005
-   K+             2.800e-005  2.730e-005    -4.553    -4.564    -0.011      9.00
-   KSO4-          1.749e-009  1.706e-009    -8.757    -8.768    -0.011     (0)  
-Mg           2.900e-005
-   Mg+2           2.885e-005  2.612e-005    -4.540    -4.583    -0.043    -21.86
-   MgHCO3+        1.003e-007  9.778e-008    -6.999    -7.010    -0.011      5.47
-   MgSO4          5.444e-008  5.445e-008    -7.264    -7.264     0.000      5.84
-   MgCO3          5.927e-010  5.927e-010    -9.227    -9.227     0.000    -17.09
-   MgOH+          1.541e-010  1.503e-010    -9.812    -9.823    -0.011     (0)  
-Na           1.340e-004
-   Na+            1.339e-004  1.306e-004    -3.873    -3.884    -0.011     -1.40
-   NaHCO3         1.049e-007  1.049e-007    -6.979    -6.979     0.000     19.41
-   NaSO4-         5.967e-009  5.820e-009    -8.224    -8.235    -0.011     18.41
-   NaCO3-         1.422e-011  1.387e-011   -10.847   -10.858    -0.011     -0.67
-   NaOH           2.095e-022  2.095e-022   -21.679   -21.679     0.000     (0)  
-O(0)         0.000e+000
-   O2             0.000e+000  0.000e+000   -45.280   -45.280     0.000     30.40
-S(6)         1.000e-005
-   SO4-2          9.827e-006  8.892e-006    -5.008    -5.051    -0.043     13.98
-   CaSO4          1.111e-007  1.111e-007    -6.954    -6.954     0.000      7.50
-   MgSO4          5.444e-008  5.445e-008    -7.264    -7.264     0.000      5.84
-   NaSO4-         5.967e-009  5.820e-009    -8.224    -8.235    -0.011     18.41
-   KSO4-          1.749e-009  1.706e-009    -8.757    -8.768    -0.011     (0)  
-   HSO4-          5.594e-010  5.455e-010    -9.252    -9.263    -0.011     40.27
-   CaHSO4+        4.724e-013  4.606e-013   -12.326   -12.337    -0.011     (0)  
-Si           2.730e-004
-   H4SiO4         2.729e-004  2.730e-004    -3.564    -3.564     0.000     52.08
-   H3SiO4-        6.542e-008  6.379e-008    -7.184    -7.195    -0.011     27.96
-   H2SiO4-2       7.598e-015  6.877e-015   -14.119   -14.163    -0.043     (0)  
-
-------------------------------Saturation indices-------------------------------
-
-	Phase               SI   log IAP   log K(298 K,   1 atm)
-
-	Anhydrite        -4.93     -9.20   -4.28  CaSO4
-	Aragonite        -3.44    -11.78   -8.34  CaCO3
-	Calcite          -3.30    -11.78   -8.48  CaCO3
-	Chalcedony       -0.01     -3.56   -3.55  SiO2
-	Chrysotile      -15.88     16.32   32.20  Mg3Si2O5(OH)4
-	CO2(g)           -1.88     -3.34   -1.46  CO2
-	Dolomite         -6.89    -23.98  -17.09  CaMg(CO3)2
-	Gypsum           -4.62     -9.20   -4.58  CaSO4:2H2O
-	H2(g)           -20.45    -23.55   -3.10  H2
-	H2O(g)           -1.50     -0.00    1.50  H2O
-	Halite          -10.32     -8.75    1.57  NaCl
-	O2(g)           -42.39    -45.28   -2.89  O2
-	Quartz            0.42     -3.56   -3.98  SiO2
-	Sepiolite       -10.82      4.94   15.76  Mg2Si3O7.5OH:3H2O
-	Sepiolite(d)    -13.72      4.94   18.66  Mg2Si3O7.5OH:3H2O
-	SiO2(a)          -0.85     -3.56   -2.71  SiO2
-	Sylvite         -10.33     -9.43    0.90  KCl
-	Talc            -12.20      9.20   21.40  Mg3Si4O10(OH)2
-
-
-Initial solution 2.	
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	Alkalinity       8.951e-004  8.951e-004
-	Ca               2.600e-004  2.600e-004
-	Cl               3.000e-005  3.000e-005
-	K                4.000e-005  4.000e-005
-	Mg               7.101e-005  7.101e-005
-	Na               2.590e-004  2.590e-004
-	S(6)             2.500e-005  2.500e-005
-	Si               4.100e-004  4.100e-004
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   6.800    
-                                       pe  =   4.000    
-       Specific Conductance (uS/cm, 25 oC) = 95
-                          Density (g/cm3)  =   0.99713
-                               Volume (L)  =   1.00309
-                        Activity of water  =   1.000
-                           Ionic strength  =  1.313e-003
-                       Mass of water (kg)  =  1.000e+000
-                    Total carbon (mol/kg)  =  1.199e-003
-                       Total CO2 (mol/kg)  =  1.199e-003
-                      Temperature (deg C)  =  25.00
-                  Electrical balance (eq)  = -1.400e-005
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.73
-                               Iterations  =   7
-                                  Total H  = 1.110150e+002
-                                  Total O  = 5.551125e+001
-
-----------------------------Distribution of species----------------------------
-
-                                               Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
-
-   H+             1.647e-007  1.585e-007    -6.783    -6.800    -0.017      0.00
-   OH-            6.652e-008  6.386e-008    -7.177    -7.195    -0.018     -4.10
-   H2O            5.551e+001  1.000e+000     1.744    -0.000     0.000     18.07
-C(4)         1.199e-003
-   HCO3-          8.903e-004  8.554e-004    -3.050    -3.068    -0.017     24.60
-   CO2            3.047e-004  3.048e-004    -3.516    -3.516     0.000     30.26
-   CaHCO3+        2.483e-006  2.387e-006    -5.605    -5.622    -0.017      9.68
-   MgHCO3+        6.231e-007  5.983e-007    -6.205    -6.223    -0.018      5.48
-   NaHCO3         5.333e-007  5.334e-007    -6.273    -6.273     0.000     19.41
-   CO3-2          2.970e-007  2.531e-007    -6.527    -6.597    -0.069     -4.35
-   CaCO3          9.296e-008  9.298e-008    -7.032    -7.032     0.000    -14.60
-   MgCO3          1.443e-008  1.444e-008    -7.841    -7.841     0.000    -17.09
-   NaCO3-         2.921e-010  2.807e-010    -9.534    -9.552    -0.017     -0.66
-Ca           2.600e-004
-   Ca+2           2.567e-004  2.187e-004    -3.591    -3.660    -0.070    -18.13
-   CaHCO3+        2.483e-006  2.387e-006    -5.605    -5.622    -0.017      9.68
-   CaSO4          7.909e-007  7.911e-007    -6.102    -6.102     0.000      7.50
-   CaCO3          9.296e-008  9.298e-008    -7.032    -7.032     0.000    -14.60
-   CaOH+          2.385e-010  2.290e-010    -9.623    -9.640    -0.018     (0)  
-   CaHSO4+        8.584e-013  8.242e-013   -12.066   -12.084    -0.018     (0)  
-Cl           3.000e-005
-   Cl-            3.000e-005  2.880e-005    -4.523    -4.541    -0.018     18.08
-H(0)         3.555e-025
-   H2             1.778e-025  1.778e-025   -24.750   -24.750     0.000     28.61
-K            4.000e-005
-   K+             4.000e-005  3.840e-005    -4.398    -4.416    -0.018      9.01
-   KSO4-          5.713e-009  5.489e-009    -8.243    -8.260    -0.017     (0)  
-Mg           7.101e-005
-   Mg+2           7.008e-005  5.977e-005    -4.154    -4.224    -0.069    -21.81
-   MgHCO3+        6.231e-007  5.983e-007    -6.205    -6.223    -0.018      5.48
-   MgSO4          2.850e-007  2.851e-007    -6.545    -6.545     0.000      5.84
-   MgCO3          1.443e-008  1.444e-008    -7.841    -7.841     0.000    -17.09
-   MgOH+          1.424e-009  1.369e-009    -8.846    -8.864    -0.017     (0)  
-Na           2.590e-004
-   Na+            2.585e-004  2.482e-004    -3.588    -3.605    -0.018     -1.38
-   NaHCO3         5.333e-007  5.334e-007    -6.273    -6.273     0.000     19.41
-   NaSO4-         2.635e-008  2.531e-008    -7.579    -7.597    -0.017     18.44
-   NaCO3-         2.921e-010  2.807e-010    -9.534    -9.552    -0.017     -0.66
-   NaOH           1.585e-021  1.585e-021   -20.800   -20.800     0.000     (0)  
-O(0)         0.000e+000
-   O2             0.000e+000  0.000e+000   -42.880   -42.880     0.000     30.40
-S(6)         2.500e-005
-   SO4-2          2.389e-005  2.035e-005    -4.622    -4.692    -0.070     14.03
-   CaSO4          7.909e-007  7.911e-007    -6.102    -6.102     0.000      7.50
-   MgSO4          2.850e-007  2.851e-007    -6.545    -6.545     0.000      5.84
-   NaSO4-         2.635e-008  2.531e-008    -7.579    -7.597    -0.017     18.44
-   KSO4-          5.713e-009  5.489e-009    -8.243    -8.260    -0.017     (0)  
-   HSO4-          3.265e-010  3.135e-010    -9.486    -9.504    -0.018     40.28
-   CaHSO4+        8.584e-013  8.242e-013   -12.066   -12.084    -0.018     (0)  
-Si           4.100e-004
-   H4SiO4         4.096e-004  4.098e-004    -3.388    -3.387     0.000     52.08
-   H3SiO4-        3.970e-007  3.812e-007    -6.401    -6.419    -0.018     27.98
-   H2SiO4-2       1.920e-013  1.636e-013   -12.717   -12.786    -0.069     (0)  
-
-------------------------------Saturation indices-------------------------------
-
-	Phase               SI   log IAP   log K(298 K,   1 atm)
-
-	Anhydrite        -4.07     -8.35   -4.28  CaSO4
-	Aragonite        -1.92    -10.26   -8.34  CaCO3
-	Calcite          -1.78    -10.26   -8.48  CaCO3
-	Chalcedony        0.16     -3.39   -3.55  SiO2
-	Chrysotile      -10.85     21.35   32.20  Mg3Si2O5(OH)4
-	CO2(g)           -2.06     -3.52   -1.46  CO2
-	Dolomite         -3.99    -21.08  -17.09  CaMg(CO3)2
-	Gypsum           -3.77     -8.35   -4.58  CaSO4:2H2O
-	H2(g)           -21.65    -24.75   -3.10  H2
-	H2O(g)           -1.50     -0.00    1.50  H2O
-	Halite           -9.72     -8.15    1.57  NaCl
-	O2(g)           -39.99    -42.88   -2.89  O2
-	Quartz            0.59     -3.39   -3.98  SiO2
-	Sepiolite        -7.17      8.59   15.76  Mg2Si3O7.5OH:3H2O
-	Sepiolite(d)    -10.07      8.59   18.66  Mg2Si3O7.5OH:3H2O
-	SiO2(a)          -0.68     -3.39   -2.71  SiO2
-	Sylvite          -9.86     -8.96    0.90  KCl
-	Talc             -6.82     14.58   21.40  Mg3Si4O10(OH)2
-
-
----------------------------------------------
-Beginning of inverse modeling 1 calculations.
----------------------------------------------
-
-Using Cl1 standard precision optimization routine.
-
-Solution 1: 
-
-                         Input          Delta    Input+Delta
-             pH     6.200e+000  +  0.000e+000  =  6.200e+000
-             Al     0.000e+000  +  0.000e+000  =  0.000e+000
-     Alkalinity     3.280e-004  +  8.200e-006  =  3.362e-004
-          C(-4)     0.000e+000  +  0.000e+000  =  0.000e+000
-           C(4)     7.824e-004  +  0.000e+000  =  7.824e-004
-             Ca     7.800e-005  + -2.550e-006  =  7.545e-005
-             Cl     1.400e-005  +  0.000e+000  =  1.400e-005
-           H(0)     0.000e+000  +  0.000e+000  =  0.000e+000
-              K     2.800e-005  + -7.000e-007  =  2.730e-005
-             Mg     2.900e-005  +  0.000e+000  =  2.900e-005
-             Na     1.340e-004  +  0.000e+000  =  1.340e-004
-           O(0)     0.000e+000  +  0.000e+000  =  0.000e+000
-          S(-2)     0.000e+000  +  0.000e+000  =  0.000e+000
-           S(6)     1.000e-005  +  0.000e+000  =  1.000e-005
-             Si     2.730e-004  +  0.000e+000  =  2.730e-004
-
-Solution 2: 
-
-                         Input          Delta    Input+Delta
-             pH     6.800e+000  +  0.000e+000  =  6.800e+000
-             Al     0.000e+000  +  0.000e+000  =  0.000e+000
-     Alkalinity     8.951e-004  + -1.480e-005  =  8.803e-004
-          C(-4)     0.000e+000  +  0.000e+000  =  0.000e+000
-           C(4)     1.199e-003  +  0.000e+000  =  1.199e-003
-             Ca     2.600e-004  +  0.000e+000  =  2.600e-004
-             Cl     3.000e-005  +  0.000e+000  =  3.000e-005
-           H(0)     0.000e+000  +  0.000e+000  =  0.000e+000
-              K     4.000e-005  +  1.000e-006  =  4.100e-005
-             Mg     7.101e-005  + -8.979e-007  =  7.011e-005
-             Na     2.590e-004  +  0.000e+000  =  2.590e-004
-           O(0)     0.000e+000  +  0.000e+000  =  0.000e+000
-          S(-2)     0.000e+000  +  0.000e+000  =  0.000e+000
-           S(6)     2.500e-005  +  0.000e+000  =  2.500e-005
-             Si     4.100e-004  +  0.000e+000  =  4.100e-004
-
-Solution fractions:                   Minimum        Maximum
-   Solution   1     1.000e+000     1.000e+000     1.000e+000
-   Solution   2     1.000e+000     1.000e+000     1.000e+000
-
-Phase mole transfers:                 Minimum        Maximum
-         Halite     1.600e-005     1.490e-005     1.710e-005   NaCl
-         Gypsum     1.500e-005     1.413e-005     1.588e-005   CaSO4:2H2O
-      Kaolinite    -3.392e-005    -5.587e-005    -1.224e-005   Al2Si2O5(OH)4
-Ca-Montmorillon    -8.090e-005    -1.100e-004    -5.154e-005   Ca0.165Al2.33Si3.67O10(OH)2
-         CO2(g)     3.006e-004     2.362e-004     3.655e-004   CO2
-        Calcite     1.161e-004     1.007e-004     1.309e-004   CaCO3
-        Biotite     1.370e-005     1.317e-005     1.370e-005   KMg3AlSi3O10(OH)2
-    Plagioclase     1.758e-004     1.582e-004     1.935e-004   Na0.62Ca0.38Al1.38Si2.62O8
-
-Redox mole transfers:    
-
-Sum of residuals (epsilons in documentation):        4.821e+000
-Sum of delta/uncertainty limit:                      4.821e+000
-Maximum fractional error in element concentration:   3.269e-002
-
-Model contains minimum number of phases.
-===============================================================================
-
-
-Solution 1: 
-
-                         Input          Delta    Input+Delta
-             pH     6.200e+000  +  0.000e+000  =  6.200e+000
-             Al     0.000e+000  +  0.000e+000  =  0.000e+000
-     Alkalinity     3.280e-004  +  8.200e-006  =  3.362e-004
-          C(-4)     0.000e+000  +  0.000e+000  =  0.000e+000
-           C(4)     7.824e-004  +  0.000e+000  =  7.824e-004
-             Ca     7.800e-005  + -2.550e-006  =  7.545e-005
-             Cl     1.400e-005  +  0.000e+000  =  1.400e-005
-           H(0)     0.000e+000  +  0.000e+000  =  0.000e+000
-              K     2.800e-005  + -7.000e-007  =  2.730e-005
-             Mg     2.900e-005  +  0.000e+000  =  2.900e-005
-             Na     1.340e-004  +  0.000e+000  =  1.340e-004
-           O(0)     0.000e+000  +  0.000e+000  =  0.000e+000
-          S(-2)     0.000e+000  +  0.000e+000  =  0.000e+000
-           S(6)     1.000e-005  +  0.000e+000  =  1.000e-005
-             Si     2.730e-004  +  0.000e+000  =  2.730e-004
-
-Solution 2: 
-
-                         Input          Delta    Input+Delta
-             pH     6.800e+000  +  0.000e+000  =  6.800e+000
-             Al     0.000e+000  +  0.000e+000  =  0.000e+000
-     Alkalinity     8.951e-004  + -1.480e-005  =  8.803e-004
-          C(-4)     0.000e+000  +  0.000e+000  =  0.000e+000
-           C(4)     1.199e-003  +  0.000e+000  =  1.199e-003
-             Ca     2.600e-004  +  0.000e+000  =  2.600e-004
-             Cl     3.000e-005  +  0.000e+000  =  3.000e-005
-           H(0)     0.000e+000  +  0.000e+000  =  0.000e+000
-              K     4.000e-005  +  1.000e-006  =  4.100e-005
-             Mg     7.101e-005  + -8.980e-007  =  7.011e-005
-             Na     2.590e-004  +  0.000e+000  =  2.590e-004
-           O(0)     0.000e+000  +  0.000e+000  =  0.000e+000
-          S(-2)     0.000e+000  +  0.000e+000  =  0.000e+000
-           S(6)     2.500e-005  +  0.000e+000  =  2.500e-005
-             Si     4.100e-004  +  0.000e+000  =  4.100e-004
-
-Solution fractions:                   Minimum        Maximum
-   Solution   1     1.000e+000     1.000e+000     1.000e+000
-   Solution   2     1.000e+000     1.000e+000     1.000e+000
-
-Phase mole transfers:                 Minimum        Maximum
-         Halite     1.600e-005     1.490e-005     1.710e-005   NaCl
-         Gypsum     1.500e-005     1.413e-005     1.588e-005   CaSO4:2H2O
-      Kaolinite    -1.282e-004    -1.403e-004    -1.159e-004   Al2Si2O5(OH)4
-         CO2(g)     3.140e-004     2.490e-004     3.794e-004   CO2
-        Calcite     1.028e-004     8.680e-005     1.182e-004   CaCO3
-     Chalcedony    -1.084e-004    -1.473e-004    -6.906e-005   SiO2
-        Biotite     1.370e-005     1.317e-005     1.370e-005   KMg3AlSi3O10(OH)2
-    Plagioclase     1.758e-004     1.582e-004     1.935e-004   Na0.62Ca0.38Al1.38Si2.62O8
-
-Redox mole transfers:    
-
-Sum of residuals (epsilons in documentation):        4.821e+000
-Sum of delta/uncertainty limit:                      4.821e+000
-Maximum fractional error in element concentration:   3.269e-002
-
-Model contains minimum number of phases.
-===============================================================================
-
-
-Summary of inverse modeling:
-
-	Number of models found: 2
-	Number of minimal models found: 2
-	Number of infeasible sets of phases saved: 20
-	Number of calls to cl1: 62
-------------------
-End of simulation.
-------------------
-
-------------------------------------
-Reading input data for simulation 2.
-------------------------------------
-
--------------------------------
-End of Run after 0.589 Seconds.
--------------------------------
-
diff --git a/examples_pc/ex17.out b/examples_pc/ex17.out
deleted file mode 100644
index 79e80127..00000000
--- a/examples_pc/ex17.out
+++ /dev/null
@@ -1,359 +0,0 @@
-   Input file: ..\examples\ex17
-  Output file: ex17.out
-Database file: ..\database\pitzer.dat
-
-------------------
-Reading data base.
-------------------
-
-	SOLUTION_MASTER_SPECIES
-	SOLUTION_SPECIES
-	PHASES
-	PITZER
-	EXCHANGE_MASTER_SPECIES
-	EXCHANGE_SPECIES
-	SURFACE_MASTER_SPECIES
-	SURFACE_SPECIES
-	END
-------------------------------------
-Reading input data for simulation 1.
-------------------------------------
-
-	TITLE Example 17.--Inverse modeling of Black Sea water evaporation
-	SOLUTION 1  Black Sea water
-	        units   mg/L
-	        density 1.014
-	        pH      8.0     # estimated
-	        Ca      233
-	        Mg      679
-	        Na      5820
-	        K       193
-	        S(6)    1460
-	        Cl      10340
-	        Br      35
-	        C       1       CO2(g) -3.5
-	SOLUTION 2  Composition during halite precipitation
-	        units   mg/L
-	        density 1.271
-	        pH      5.0     # estimated
-	        Ca      0.0 
-	        Mg      50500
-	        Na      55200
-	        K       15800
-	        S(6)    76200
-	        Cl      187900
-	        Br      2670
-	        C       1       CO2(g) -3.5
-	INVERSE_MODELING
-	        solutions 1 2
-	        uncertainties .025
-	        range
-	        balances 
-	                Br
-	                K
-	                Mg
-	        phases
-	                H2O(g)  pre
-	                Calcite pre
-	                CO2(g)  pre
-	                Gypsum  pre
-	                Halite  pre
-	                Glauberite pre
-	                Polyhalite pre
-	END
------
-TITLE
------
-
- Example 17.--Inverse modeling of Black Sea water evaporation
-
--------------------------------------------
-Beginning of initial solution calculations.
--------------------------------------------
-
-Initial solution 1.	Black Sea water
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	Br               4.401e-004  4.401e-004
-	C                8.453e-004  8.453e-004  Equilibrium with CO2(g)
-	Ca               5.841e-003  5.841e-003
-	Cl               2.930e-001  2.930e-001
-	K                4.960e-003  4.960e-003
-	Mg               2.807e-002  2.807e-002
-	Na               2.544e-001  2.544e-001
-	S(6)             1.527e-002  1.527e-002
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   8.000    
-                                       pe  =   4.000    
-       Specific Conductance (uS/cm, 25 oC) = 31362
-                          Density (g/cm3)  =   1.01094
-                               Volume (L)  =   1.00889
-                        Activity of water  =   0.990
-                           Ionic strength  =  3.752e-001
-                       Mass of water (kg)  =  1.000e+000
-                 Total alkalinity (eq/kg)  =  8.684e-004
-                       Total CO2 (mol/kg)  =  8.453e-004
-                      Temperature (deg C)  =  25.00
-                  Electrical balance (eq)  =  2.250e-003
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.35
-                               Iterations  =   9
-                         Gamma iterations  =   3
-                      Osmotic coefficient  =   0.89851
-                         Density of water  =   0.99706
-                                  Total H  = 1.110132e+002
-                                  Total O  = 5.556983e+001
-
-----------------------------Distribution of species----------------------------
-
-                                                    MacInnes  MacInnes
-                                MacInnes       Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
-
-   OH-            1.663e-006  9.977e-007    -5.779    -6.001    -0.222     -2.99
-   H+             1.290e-008  1.000e-008    -7.889    -8.000    -0.111      0.00
-   H2O            5.551e+001  9.903e-001     1.744    -0.004     0.000     18.07
-Br           4.401e-004
-   Br-            4.401e-004  3.004e-004    -3.356    -3.522    -0.166     25.36
-C(4)         8.453e-004
-   HCO3-          8.044e-004  4.944e-004    -3.095    -3.306    -0.211     25.95
-   CO3-2          1.612e-005  2.264e-006    -4.793    -5.645    -0.853     -1.27
-   MgCO3          1.441e-005  1.441e-005    -4.841    -4.841     0.000    -17.09
-   CO2            1.036e-005  1.096e-005    -4.985    -4.960     0.024     30.26
-Ca           5.841e-003
-   Ca+2           5.841e-003  1.473e-003    -2.233    -2.832    -0.598    -16.97
-Cl           2.930e-001
-   Cl-            2.930e-001  1.960e-001    -0.533    -0.708    -0.175     18.61
-K            4.960e-003
-   K+             4.960e-003  3.418e-003    -2.305    -2.466    -0.162      9.48
-Mg           2.807e-002
-   Mg+2           2.805e-002  7.511e-003    -1.552    -2.124    -0.572    -20.69
-   MgCO3          1.441e-005  1.441e-005    -4.841    -4.841     0.000    -17.09
-   MgOH+          1.244e-006  1.155e-006    -5.905    -5.938    -0.032     (0)  
-Na           2.544e-001
-   Na+            2.544e-001  1.836e-001    -0.595    -0.736    -0.142     -0.79
-S(6)         1.527e-002
-   SO4-2          1.527e-002  2.117e-003    -1.816    -2.674    -0.858     17.27
-   HSO4-          2.952e-009  2.017e-009    -8.530    -8.695    -0.165     40.79
-
-------------------------------Saturation indices-------------------------------
-
-	Phase               SI   log IAP   log K(298 K,   1 atm)
-
-	Anhydrite        -1.28     -5.51   -4.22  CaSO4
-	Aragonite        -0.26     -8.48   -8.22  CaCO3
-	Arcanite         -5.83     -7.61   -1.78  K2SO4
-	Bischofite       -8.02     -3.57    4.46  MgCl2:6H2O
-	Bloedite         -6.62     -8.96   -2.35  Na2Mg(SO4)2:4H2O
-	Brucite          -3.25    -14.13  -10.88  Mg(OH)2
-	Burkeite        -14.64    -15.41   -0.77  Na6CO3(SO4)2
-	Calcite          -0.07     -8.48   -8.41  CaCO3
-	Carnallite      -11.07     -6.74    4.33  KMgCl3:6H2O
-	CO2(g)           -3.50     -4.96   -1.46  CO2	 Pressure   0.0 atm, phi 1.000.
-	Dolomite          0.84    -16.25  -17.08  CaMg(CO3)2
-	Epsomite         -2.95     -4.83   -1.88  MgSO4:7H2O
-	Gaylussite       -6.19    -15.62   -9.42  CaNa2(CO3)2:5H2O
-	Glaserite        -9.68    -13.48   -3.80  NaK3(SO4)2
-	Glauberite       -4.41     -9.65   -5.25  Na2Ca(SO4)2
-	Gypsum           -0.93     -5.51   -4.58  CaSO4:2H2O
-	H2O(g)           -1.51     -0.00    1.50  H2O
-	Halite           -3.01     -1.44    1.57  NaCl
-	Hexahydrite      -3.19     -4.82   -1.63  MgSO4:6H2O
-	Kainite          -7.79     -7.99   -0.19  KMgClSO4:3H2O
-	Kalicinite       -6.05    -16.11  -10.06  KHCO3
-	Kieserite        -4.68     -4.80   -0.12  MgSO4:H2O
-	Labile_S         -8.14    -13.81   -5.67  Na4Ca(SO4)3:2H2O
-	Leonhardite      -3.93     -4.82   -0.89  MgSO4:4H2O
-	Leonite          -8.44    -12.42   -3.98  K2Mg(SO4)2:4H2O
-	Magnesite         0.06     -7.77   -7.83  MgCO3
-	Mirabilite       -2.98     -4.19   -1.21  Na2SO4:10H2O
-	Misenite        -75.64    -86.45  -10.81  K8H6(SO4)7
-	Nahcolite        -3.64    -14.38  -10.74  NaHCO3
-	Natron           -6.34     -7.16   -0.82  Na2CO3:10H2O
-	Nesquehonite     -2.62     -7.78   -5.17  MgCO3:3H2O
-	Pentahydrite     -3.53     -4.82   -1.28  MgSO4:5H2O
-	Pirssonite       -6.37    -15.60   -9.23  Na2Ca(CO3)2:2H2O
-	Polyhalite       -9.68    -23.43  -13.74  K2MgCa2(SO4)4:2H2O
-	Portlandite      -9.64    -14.83   -5.19  Ca(OH)2
-	Schoenite        -8.10    -12.43   -4.33  K2Mg(SO4)2:6H2O
-	Sylvite          -4.07     -3.17    0.90  KCl
-	Syngenite        -5.67    -13.12   -7.45  K2Ca(SO4)2:H2O
-	Trona           -10.12    -21.51  -11.38  Na3H(CO3)2:2H2O
-
-
-Initial solution 2.	Composition during halite precipitation
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	Br               3.785e-002  3.785e-002
-	C                7.206e-006  7.206e-006  Equilibrium with CO2(g)
-	Cl               6.004e+000  6.004e+000
-	K                4.578e-001  4.578e-001
-	Mg               2.354e+000  2.354e+000
-	Na               2.720e+000  2.720e+000
-	S(6)             8.986e-001  8.986e-001
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   5.000    
-                                       pe  =   4.000    
-       Specific Conductance (uS/cm, 25 oC) = 598313
-                          Density (g/cm3)  =   1.26987
-                               Volume (L)  =   1.17915
-                        Activity of water  =   0.681
-                           Ionic strength  =  1.111e+001
-                       Mass of water (kg)  =  1.000e+000
-                 Total alkalinity (eq/kg)  =  7.758e-006
-                       Total CO2 (mol/kg)  =  7.206e-006
-                      Temperature (deg C)  =  25.00
-                  Electrical balance (eq)  =  4.629e-002
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.29
-                               Iterations  =  16
-                         Gamma iterations  =   7
-                      Osmotic coefficient  =   1.71249
-                         Density of water  =   0.99706
-                                  Total H  = 1.110124e+002
-                                  Total O  = 5.910065e+001
-
-----------------------------Distribution of species----------------------------
-
-                                                    MacInnes  MacInnes
-                                MacInnes       Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
-
-   H+             5.602e-007  1.000e-005    -6.252    -5.000     1.252      0.00
-   OH-            1.205e-008  6.857e-010    -7.919    -9.164    -1.245      9.31
-   H2O            5.551e+001  6.806e-001     1.744    -0.167     0.000     18.07
-Br           3.785e-002
-   Br-            3.785e-002  4.950e-002    -1.422    -1.305     0.116     27.92
-C(4)         7.206e-006
-   HCO3-          4.558e-006  3.398e-007    -5.341    -6.469    -1.128     47.51
-   CO2            2.575e-006  1.096e-005    -5.589    -4.960     0.629     30.26
-   MgCO3          6.713e-008  6.713e-008    -7.173    -7.173     0.000    -17.09
-   CO3-2          5.877e-009  1.556e-012    -8.231   -11.808    -3.577     14.84
-Cl           6.004e+000
-   Cl-            6.004e+000  4.512e+000     0.778     0.654    -0.124     20.71
-K            4.578e-001
-   K+             4.578e-001  4.785e-001    -0.339    -0.320     0.019     14.34
-Mg           2.354e+000
-   Mg+2           2.354e+000  5.091e+001     0.372     1.707     1.335    -15.59
-   MgOH+          6.271e-006  5.379e-006    -5.203    -5.269    -0.067     (0)  
-   MgCO3          6.713e-008  6.713e-008    -7.173    -7.173     0.000    -17.09
-Na           2.720e+000
-   Na+            2.720e+000  8.671e+000     0.435     0.938     0.503      2.74
-S(6)         8.986e-001
-   SO4-2          8.986e-001  2.260e-003    -0.046    -2.646    -2.599     31.36
-   HSO4-          2.669e-006  2.153e-006    -5.574    -5.667    -0.093     42.44
-
-------------------------------Saturation indices-------------------------------
-
-	Phase               SI   log IAP   log K(298 K,   1 atm)
-
-	Arcanite         -1.51     -3.29   -1.78  K2SO4
-	Bischofite       -2.44      2.01    4.46  MgCl2:6H2O
-	Bloedite         -0.03     -2.38   -2.35  Na2Mg(SO4)2:4H2O
-	Brucite          -5.74    -16.62  -10.88  Mg(OH)2
-	Burkeite        -10.70    -11.47   -0.77  Na6CO3(SO4)2
-	Carnallite       -1.98      2.35    4.33  KMgCl3:6H2O
-	CO2(g)           -3.50     -4.96   -1.46  CO2	 Pressure   0.0 atm, phi 1.000.
-	Epsomite         -0.23     -2.11   -1.88  MgSO4:7H2O
-	Glaserite        -1.51     -5.31   -3.80  NaK3(SO4)2
-	H2O(g)           -1.67     -0.17    1.50  H2O
-	Halite            0.02      1.59    1.57  NaCl
-	Hexahydrite      -0.31     -1.94   -1.63  MgSO4:6H2O
-	Kainite          -0.91     -1.11   -0.19  KMgClSO4:3H2O
-	Kalicinite       -7.07    -17.13  -10.06  KHCO3
-	Kieserite        -0.98     -1.11   -0.12  MgSO4:H2O
-	Leonhardite      -0.72     -1.61   -0.89  MgSO4:4H2O
-	Leonite          -0.91     -4.89   -3.98  K2Mg(SO4)2:4H2O
-	Magnesite        -2.27    -10.10   -7.83  MgCO3
-	Mirabilite       -1.23     -2.44   -1.21  Na2SO4:10H2O
-	Misenite        -40.28    -51.08  -10.81  K8H6(SO4)7
-	Nahcolite        -5.13    -15.87  -10.74  NaHCO3
-	Natron          -10.78    -11.60   -0.82  Na2CO3:10H2O
-	Nesquehonite     -5.44    -10.60   -5.17  MgCO3:3H2O
-	Pentahydrite     -0.49     -1.77   -1.28  MgSO4:5H2O
-	Schoenite        -0.90     -5.23   -4.33  K2Mg(SO4)2:6H2O
-	Sylvite          -0.57      0.33    0.90  KCl
-	Trona           -14.75    -26.14  -11.38  Na3H(CO3)2:2H2O
-
-
----------------------------------------------
-Beginning of inverse modeling 1 calculations.
----------------------------------------------
-
-Using Cl1 standard precision optimization routine.
-
-Solution 1: Black Sea water
-
-                         Input          Delta    Input+Delta
-             pH     8.000e+000  +  0.000e+000  =  8.000e+000
-     Alkalinity     8.684e-004  +  0.000e+000  =  8.684e-004
-             Br     4.401e-004  +  0.000e+000  =  4.401e-004
-           C(4)     8.453e-004  +  0.000e+000  =  8.453e-004
-             Ca     5.841e-003  +  0.000e+000  =  5.841e-003
-             Cl     2.930e-001  +  8.006e-004  =  2.938e-001
-              K     4.960e-003  +  1.034e-004  =  5.063e-003
-             Mg     2.807e-002  + -7.018e-004  =  2.737e-002
-             Na     2.544e-001  +  0.000e+000  =  2.544e-001
-           S(6)     1.527e-002  +  7.486e-005  =  1.535e-002
-
-Solution 2: Composition during halite precipitation
-
-                         Input          Delta    Input+Delta
-             pH     5.000e+000  +  0.000e+000  =  5.000e+000
-     Alkalinity     7.758e-006  + -1.940e-007  =  7.564e-006
-             Br     3.785e-002  +  9.440e-004  =  3.880e-002
-           C(4)     7.206e-006  +  1.802e-007  =  7.387e-006
-             Ca     0.000e+000  +  0.000e+000  =  0.000e+000
-             Cl     6.004e+000  +  1.501e-001  =  6.154e+000
-              K     4.578e-001  + -1.144e-002  =  4.464e-001
-             Mg     2.354e+000  +  5.884e-002  =  2.413e+000
-             Na     2.720e+000  + -4.642e-002  =  2.674e+000
-           S(6)     8.986e-001  + -2.247e-002  =  8.761e-001
-
-Solution fractions:                   Minimum        Maximum
-   Solution   1     8.815e+001     8.780e+001     8.815e+001
-   Solution   2     1.000e+000     1.000e+000     1.000e+000
-
-Phase mole transfers:                 Minimum        Maximum
-         H2O(g)    -4.837e+003    -4.817e+003    -4.817e+003   H2O
-        Calcite    -3.827e-002    -3.923e-002    -3.716e-002   CaCO3
-         CO2(g)    -3.624e-002    -3.906e-002    -3.328e-002   CO2
-         Gypsum    -4.767e-001    -4.905e-001    -4.609e-001   CaSO4:2H2O
-         Halite    -1.975e+001    -2.033e+001    -1.901e+001   NaCl
-
-Redox mole transfers:    
-
-Sum of residuals (epsilons in documentation):        1.923e+002
-Sum of delta/uncertainty limit:                      9.820e+000
-Maximum fractional error in element concentration:   2.500e-002
-
-Model contains minimum number of phases.
-===============================================================================
-
-
-Summary of inverse modeling:
-
-	Number of models found: 1
-	Number of minimal models found: 1
-	Number of infeasible sets of phases saved: 11
-	Number of calls to cl1: 29
-------------------
-End of simulation.
-------------------
-
-------------------------------------
-Reading input data for simulation 2.
-------------------------------------
-
--------------------------------
-End of Run after 0.593 Seconds.
--------------------------------
-
diff --git a/examples_pc/ex17b.out b/examples_pc/ex17b.out
deleted file mode 100644
index b171fa9b..00000000
--- a/examples_pc/ex17b.out
+++ /dev/null
@@ -1,3667 +0,0 @@
-   Input file: ..\examples\ex17b
-  Output file: ex17b.out
-Database file: ..\database\pitzer.dat
-
-------------------
-Reading data base.
-------------------
-
-	SOLUTION_MASTER_SPECIES
-	SOLUTION_SPECIES
-	PHASES
-	PITZER
-	EXCHANGE_MASTER_SPECIES
-	EXCHANGE_SPECIES
-	SURFACE_MASTER_SPECIES
-	SURFACE_SPECIES
-	END
-------------------------------------
-Reading input data for simulation 1.
-------------------------------------
-
-	SOLUTION 1  Black Sea water
-	        units   mg/L
-	        density 1.014
-	        pH      8.0     # estimated
-	        Ca      233
-	        Mg      679
-	        Na      5820
-	        K       193
-	        S(6)    1460
-	        Cl      10340
-	        Br      35
-	        C       1       CO2(g) -3.5
-	EQUILIBRIUM_PHASES
-	 CO2(g) -3.5 10
-	 Calcite 0 0
-	 Gypsum 0 0
-	     Anhydrite 0 0
-	  Glauberite 0 0
-	  Polyhalite 0 0
-	 Epsomite 0 0
-	   Kieserite 0 0
-	  Hexahydrite 0 0
-	 Halite 0 0
-	     Bischofite 0 0
-	 Carnallite 0 0
-	USER_GRAPH Example 17B
-	 -head H2O Na K Mg Ca Cl SO4 Calcite Gypsum Anhydrite Halite       Glauberite Polyhalite
-	 -init false
-	 -axis_scale x_axis 0 100
-	 -axis_scale y_axis -5 1. 1
-	 -axis_scale sy_axis -5 10 5 100
-	 -axis_titles "Concentration factor" "Log(Molality)"  "Log(Moles of solid)"
-	 -chart_title "Evaporating Black Sea water"
-	 -start
-	 10 graph_x 1 / tot("water")
-	 20 graph_y log10(tot("Na")), log10(tot("K")), log10(tot("Mg")), log10(tot("Ca")),            log10(tot("Cl")), log10(tot("S"))
-	 30 if equi("Calcite") > 1e-5 then graph_sy log10(equi("Calcite")) else graph_sy -5
-	 35 if equi("Gypsum") > 1e-5 then graph_sy log10(equi("Gypsum")) else graph_sy -5
-	 40 if equi("Anhydrite") > 1e-5 then graph_sy log10(equi("Anhydrite")) else graph_sy -5
-	 50 if equi("Halite") > 1e-5 then graph_sy log10(equi("Halite")) else graph_sy -5
-	 60 if equi("Glauberite") > 1e-5 then graph_sy log10(equi("Glauberite")) else graph_sy -5
-	 70 if equi("Polyhalite") > 1e-5 then graph_sy log10(equi("Polyhalite")) else graph_sy -5
-	 80 if STEP_NO > 20 THEN PRINT "x", "Na", "K", "Mg", "Ca", "Cl", "S"
-	 90 if STEP_NO > 20 THEN PRINT 1 / tot("water"), (tot("Na")), (tot("K")), (tot("Mg")),                               (tot("Ca")), (tot("Cl")), (tot("S"))
-	 -end
-	REACTION
-	 H2O -1
-	 0 36 3*4 6*1 2*0.25 0.176 4*0.05 5*0.03
-	INCREMENTAL_REACTIONS true
-	END
--------------------------------------------
-Beginning of initial solution calculations.
--------------------------------------------
-
-Initial solution 1.	Black Sea water
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	Br               4.401e-004  4.401e-004
-	C                8.453e-004  8.453e-004  Equilibrium with CO2(g)
-	Ca               5.841e-003  5.841e-003
-	Cl               2.930e-001  2.930e-001
-	K                4.960e-003  4.960e-003
-	Mg               2.807e-002  2.807e-002
-	Na               2.544e-001  2.544e-001
-	S(6)             1.527e-002  1.527e-002
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   8.000    
-                                       pe  =   4.000    
-       Specific Conductance (uS/cm, 25 oC) = 31362
-                          Density (g/cm3)  =   1.01094
-                               Volume (L)  =   1.00889
-                        Activity of water  =   0.990
-                           Ionic strength  =  3.752e-001
-                       Mass of water (kg)  =  1.000e+000
-                 Total alkalinity (eq/kg)  =  8.684e-004
-                       Total CO2 (mol/kg)  =  8.453e-004
-                      Temperature (deg C)  =  25.00
-                  Electrical balance (eq)  =  2.250e-003
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.35
-                               Iterations  =   9
-                         Gamma iterations  =   3
-                      Osmotic coefficient  =   0.89851
-                         Density of water  =   0.99706
-                                  Total H  = 1.110132e+002
-                                  Total O  = 5.556983e+001
-
-----------------------------Distribution of species----------------------------
-
-                                                    MacInnes  MacInnes
-                                MacInnes       Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
-
-   OH-            1.663e-006  9.977e-007    -5.779    -6.001    -0.222     -2.99
-   H+             1.290e-008  1.000e-008    -7.889    -8.000    -0.111      0.00
-   H2O            5.551e+001  9.903e-001     1.744    -0.004     0.000     18.07
-Br           4.401e-004
-   Br-            4.401e-004  3.004e-004    -3.356    -3.522    -0.166     25.36
-C(4)         8.453e-004
-   HCO3-          8.044e-004  4.944e-004    -3.095    -3.306    -0.211     25.95
-   CO3-2          1.612e-005  2.264e-006    -4.793    -5.645    -0.853     -1.27
-   MgCO3          1.441e-005  1.441e-005    -4.841    -4.841     0.000    -17.09
-   CO2            1.036e-005  1.096e-005    -4.985    -4.960     0.024     30.26
-Ca           5.841e-003
-   Ca+2           5.841e-003  1.473e-003    -2.233    -2.832    -0.598    -16.97
-Cl           2.930e-001
-   Cl-            2.930e-001  1.960e-001    -0.533    -0.708    -0.175     18.61
-K            4.960e-003
-   K+             4.960e-003  3.418e-003    -2.305    -2.466    -0.162      9.48
-Mg           2.807e-002
-   Mg+2           2.805e-002  7.511e-003    -1.552    -2.124    -0.572    -20.69
-   MgCO3          1.441e-005  1.441e-005    -4.841    -4.841     0.000    -17.09
-   MgOH+          1.244e-006  1.155e-006    -5.905    -5.938    -0.032     (0)  
-Na           2.544e-001
-   Na+            2.544e-001  1.836e-001    -0.595    -0.736    -0.142     -0.79
-S(6)         1.527e-002
-   SO4-2          1.527e-002  2.117e-003    -1.816    -2.674    -0.858     17.27
-   HSO4-          2.952e-009  2.017e-009    -8.530    -8.695    -0.165     40.79
-
-------------------------------Saturation indices-------------------------------
-
-	Phase               SI   log IAP   log K(298 K,   1 atm)
-
-	Anhydrite        -1.28     -5.51   -4.22  CaSO4
-	Aragonite        -0.26     -8.48   -8.22  CaCO3
-	Arcanite         -5.83     -7.61   -1.78  K2SO4
-	Bischofite       -8.02     -3.57    4.46  MgCl2:6H2O
-	Bloedite         -6.62     -8.96   -2.35  Na2Mg(SO4)2:4H2O
-	Brucite          -3.25    -14.13  -10.88  Mg(OH)2
-	Burkeite        -14.64    -15.41   -0.77  Na6CO3(SO4)2
-	Calcite          -0.07     -8.48   -8.41  CaCO3
-	Carnallite      -11.07     -6.74    4.33  KMgCl3:6H2O
-	CO2(g)           -3.50     -4.96   -1.46  CO2	 Pressure   0.0 atm, phi 1.000.
-	Dolomite          0.84    -16.25  -17.08  CaMg(CO3)2
-	Epsomite         -2.95     -4.83   -1.88  MgSO4:7H2O
-	Gaylussite       -6.19    -15.62   -9.42  CaNa2(CO3)2:5H2O
-	Glaserite        -9.68    -13.48   -3.80  NaK3(SO4)2
-	Glauberite       -4.41     -9.65   -5.25  Na2Ca(SO4)2
-	Gypsum           -0.93     -5.51   -4.58  CaSO4:2H2O
-	H2O(g)           -1.51     -0.00    1.50  H2O
-	Halite           -3.01     -1.44    1.57  NaCl
-	Hexahydrite      -3.19     -4.82   -1.63  MgSO4:6H2O
-	Kainite          -7.79     -7.99   -0.19  KMgClSO4:3H2O
-	Kalicinite       -6.05    -16.11  -10.06  KHCO3
-	Kieserite        -4.68     -4.80   -0.12  MgSO4:H2O
-	Labile_S         -8.14    -13.81   -5.67  Na4Ca(SO4)3:2H2O
-	Leonhardite      -3.93     -4.82   -0.89  MgSO4:4H2O
-	Leonite          -8.44    -12.42   -3.98  K2Mg(SO4)2:4H2O
-	Magnesite         0.06     -7.77   -7.83  MgCO3
-	Mirabilite       -2.98     -4.19   -1.21  Na2SO4:10H2O
-	Misenite        -75.64    -86.45  -10.81  K8H6(SO4)7
-	Nahcolite        -3.64    -14.38  -10.74  NaHCO3
-	Natron           -6.34     -7.16   -0.82  Na2CO3:10H2O
-	Nesquehonite     -2.62     -7.78   -5.17  MgCO3:3H2O
-	Pentahydrite     -3.53     -4.82   -1.28  MgSO4:5H2O
-	Pirssonite       -6.37    -15.60   -9.23  Na2Ca(CO3)2:2H2O
-	Polyhalite       -9.68    -23.43  -13.74  K2MgCa2(SO4)4:2H2O
-	Portlandite      -9.64    -14.83   -5.19  Ca(OH)2
-	Schoenite        -8.10    -12.43   -4.33  K2Mg(SO4)2:6H2O
-	Sylvite          -4.07     -3.17    0.90  KCl
-	Syngenite        -5.67    -13.12   -7.45  K2Ca(SO4)2:H2O
-	Trona           -10.12    -21.51  -11.38  Na3H(CO3)2:2H2O
-
-
------------------------------------------
-Beginning of batch-reaction calculations.
------------------------------------------
-
-Reaction step 1.
-
-Using solution 1.	Black Sea water
-Using pure phase assemblage 1.	
-Using reaction 1.	
-
-Reaction 1.	
-
-	 0.000e+000 moles of the following reaction have been added:
-
-	                 Relative
-	Reactant            moles
-
-	H2O                 -1.00000
-
-	                 Relative
-	Element             moles
-	H                   -2.00000
-	O                   -1.00000
-
--------------------------------Phase assemblage--------------------------------
-
-                                                      Moles in assemblage
-Phase               SI  log IAP  log K(T, P)   Initial       Final       Delta
-
-Anhydrite        -1.28    -5.51     -4.22   0.000e+000           0  0.000e+000
-Bischofite       -8.02    -3.57      4.46   0.000e+000           0  0.000e+000
-CO2(g)           -3.50    -4.96     -1.46   1.000e+001  1.000e+001  2.309e-013
-Calcite          -0.07    -8.48     -8.41   0.000e+000           0  0.000e+000
-Carnallite      -11.07    -6.74      4.33   0.000e+000           0  0.000e+000
-Epsomite         -2.95    -4.83     -1.88   0.000e+000           0  0.000e+000
-Glauberite       -4.41    -9.65     -5.25   0.000e+000           0  0.000e+000
-Gypsum           -0.93    -5.51     -4.58   0.000e+000           0  0.000e+000
-Halite           -3.01    -1.44      1.57   0.000e+000           0  0.000e+000
-Hexahydrite      -3.19    -4.82     -1.63   0.000e+000           0  0.000e+000
-Kieserite        -4.68    -4.80     -0.12   0.000e+000           0  0.000e+000
-Polyhalite       -9.68   -23.43    -13.74   0.000e+000           0  0.000e+000
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	Br               4.401e-004  4.401e-004
-	C                8.453e-004  8.453e-004
-	Ca               5.841e-003  5.841e-003
-	Cl               2.930e-001  2.930e-001
-	K                4.960e-003  4.960e-003
-	Mg               2.807e-002  2.807e-002
-	Na               2.544e-001  2.544e-001
-	S                1.527e-002  1.527e-002
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   8.000      Charge balance
-                                       pe  =   4.000      Adjusted to redox equilibrium
-       Specific Conductance (uS/cm, 25 oC) = 31362
-                          Density (g/cm3)  =   1.01094
-                               Volume (L)  =   1.00889
-                        Activity of water  =   0.990
-                           Ionic strength  =  3.752e-001
-                       Mass of water (kg)  =  1.000e+000
-                 Total alkalinity (eq/kg)  =  8.684e-004
-                       Total CO2 (mol/kg)  =  8.453e-004
-                      Temperature (deg C)  =  25.00
-                  Electrical balance (eq)  =  2.250e-003
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.35
-                               Iterations  =  13
-                         Gamma iterations  =   5
-                      Osmotic coefficient  =   0.89851
-                         Density of water  =   0.99706
-                                  Total H  = 1.110132e+002
-                                  Total O  = 5.556983e+001
-
-----------------------------Distribution of species----------------------------
-
-                                                    MacInnes  MacInnes
-                                MacInnes       Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
-
-   OH-            1.663e-006  9.977e-007    -5.779    -6.001    -0.222     -2.99
-   H+             1.290e-008  1.000e-008    -7.889    -8.000    -0.111      0.00
-   H2O            5.551e+001  9.903e-001     1.744    -0.004     0.000     18.07
-Br           4.401e-004
-   Br-            4.401e-004  3.004e-004    -3.356    -3.522    -0.166     25.36
-C(4)         8.453e-004
-   HCO3-          8.044e-004  4.944e-004    -3.095    -3.306    -0.211     25.95
-   CO3-2          1.612e-005  2.264e-006    -4.793    -5.645    -0.853     -1.27
-   MgCO3          1.441e-005  1.441e-005    -4.841    -4.841     0.000    -17.09
-   CO2            1.036e-005  1.096e-005    -4.985    -4.960     0.024     30.26
-Ca           5.841e-003
-   Ca+2           5.841e-003  1.473e-003    -2.233    -2.832    -0.598    -16.97
-Cl           2.930e-001
-   Cl-            2.930e-001  1.960e-001    -0.533    -0.708    -0.175     18.61
-K            4.960e-003
-   K+             4.960e-003  3.418e-003    -2.305    -2.466    -0.162      9.48
-Mg           2.807e-002
-   Mg+2           2.805e-002  7.511e-003    -1.552    -2.124    -0.572    -20.69
-   MgCO3          1.441e-005  1.441e-005    -4.841    -4.841     0.000    -17.09
-   MgOH+          1.244e-006  1.155e-006    -5.905    -5.938    -0.032     (0)  
-Na           2.544e-001
-   Na+            2.544e-001  1.836e-001    -0.595    -0.736    -0.142     -0.79
-S(6)         1.527e-002
-   SO4-2          1.527e-002  2.117e-003    -1.816    -2.674    -0.858     17.27
-   HSO4-          2.952e-009  2.017e-009    -8.530    -8.695    -0.165     40.79
-
-------------------------------Saturation indices-------------------------------
-
-	Phase               SI   log IAP   log K(298 K,   1 atm)
-
-	Anhydrite        -1.28     -5.51   -4.22  CaSO4
-	Aragonite        -0.26     -8.48   -8.22  CaCO3
-	Arcanite         -5.83     -7.61   -1.78  K2SO4
-	Bischofite       -8.02     -3.57    4.46  MgCl2:6H2O
-	Bloedite         -6.62     -8.96   -2.35  Na2Mg(SO4)2:4H2O
-	Brucite          -3.25    -14.13  -10.88  Mg(OH)2
-	Burkeite        -14.64    -15.41   -0.77  Na6CO3(SO4)2
-	Calcite          -0.07     -8.48   -8.41  CaCO3
-	Carnallite      -11.07     -6.74    4.33  KMgCl3:6H2O
-	CO2(g)           -3.50     -4.96   -1.46  CO2	 Pressure   0.0 atm, phi 1.000.
-	Dolomite          0.84    -16.25  -17.08  CaMg(CO3)2
-	Epsomite         -2.95     -4.83   -1.88  MgSO4:7H2O
-	Gaylussite       -6.19    -15.62   -9.42  CaNa2(CO3)2:5H2O
-	Glaserite        -9.68    -13.48   -3.80  NaK3(SO4)2
-	Glauberite       -4.41     -9.65   -5.25  Na2Ca(SO4)2
-	Gypsum           -0.93     -5.51   -4.58  CaSO4:2H2O
-	H2O(g)           -1.51     -0.00    1.50  H2O
-	Halite           -3.01     -1.44    1.57  NaCl
-	Hexahydrite      -3.19     -4.82   -1.63  MgSO4:6H2O
-	Kainite          -7.79     -7.99   -0.19  KMgClSO4:3H2O
-	Kalicinite       -6.05    -16.11  -10.06  KHCO3
-	Kieserite        -4.68     -4.80   -0.12  MgSO4:H2O
-	Labile_S         -8.14    -13.81   -5.67  Na4Ca(SO4)3:2H2O
-	Leonhardite      -3.93     -4.82   -0.89  MgSO4:4H2O
-	Leonite          -8.44    -12.42   -3.98  K2Mg(SO4)2:4H2O
-	Magnesite         0.06     -7.77   -7.83  MgCO3
-	Mirabilite       -2.98     -4.19   -1.21  Na2SO4:10H2O
-	Misenite        -75.64    -86.45  -10.81  K8H6(SO4)7
-	Nahcolite        -3.64    -14.38  -10.74  NaHCO3
-	Natron           -6.34     -7.16   -0.82  Na2CO3:10H2O
-	Nesquehonite     -2.62     -7.78   -5.17  MgCO3:3H2O
-	Pentahydrite     -3.53     -4.82   -1.28  MgSO4:5H2O
-	Pirssonite       -6.37    -15.60   -9.23  Na2Ca(CO3)2:2H2O
-	Polyhalite       -9.68    -23.43  -13.74  K2MgCa2(SO4)4:2H2O
-	Portlandite      -9.64    -14.83   -5.19  Ca(OH)2
-	Schoenite        -8.10    -12.43   -4.33  K2Mg(SO4)2:6H2O
-	Sylvite          -4.07     -3.17    0.90  KCl
-	Syngenite        -5.67    -13.12   -7.45  K2Ca(SO4)2:H2O
-	Trona           -10.12    -21.51  -11.38  Na3H(CO3)2:2H2O
-
-
-Reaction step 2.
-
-Using solution 1.	Black Sea water
-Using pure phase assemblage 1.	
-Using reaction 1.	
-
-Reaction 1.	
-
-	 3.600e+001 moles of the following reaction have been added:
-
-	                 Relative
-	Reactant            moles
-
-	H2O                 -1.00000
-
-	                 Relative
-	Element             moles
-	H                   -2.00000
-	O                   -1.00000
-
--------------------------------Phase assemblage--------------------------------
-
-                                                      Moles in assemblage
-Phase               SI  log IAP  log K(T, P)   Initial       Final       Delta
-
-Anhydrite        -0.78    -5.01     -4.22   0.000e+000           0  0.000e+000
-Bischofite       -6.82    -2.36      4.46   0.000e+000           0  0.000e+000
-CO2(g)           -3.50    -4.96     -1.46   1.000e+001  1.000e+001  2.904e-004
-Calcite           0.00    -8.41     -8.41   0.000e+000  3.020e-004  3.020e-004
-Carnallite       -9.04    -4.71      4.33   0.000e+000           0  0.000e+000
-Epsomite         -2.45    -4.34     -1.88   0.000e+000           0  0.000e+000
-Glauberite       -2.91    -8.15     -5.25   0.000e+000           0  0.000e+000
-Gypsum           -0.45    -5.03     -4.58   0.000e+000           0  0.000e+000
-Halite           -2.16    -0.59      1.57   0.000e+000           0  0.000e+000
-Hexahydrite      -2.69    -4.32     -1.63   0.000e+000           0  0.000e+000
-Kieserite        -4.14    -4.26     -0.12   0.000e+000           0  0.000e+000
-Polyhalite       -7.21   -20.95    -13.74   0.000e+000           0  0.000e+000
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	Br               1.252e-003  4.401e-004
-	C                7.196e-004  2.529e-004
-	Ca               1.576e-002  5.539e-003
-	Cl               8.339e-001  2.930e-001
-	K                1.411e-002  4.960e-003
-	Mg               7.987e-002  2.807e-002
-	Na               7.238e-001  2.544e-001
-	S                4.345e-002  1.527e-002
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   7.844      Charge balance
-                                       pe  =   4.000      Adjusted to redox equilibrium
-       Specific Conductance (uS/cm, 25 oC) = 70310
-                          Density (g/cm3)  =   1.03532
-                               Volume (L)  =   0.35861
-                        Activity of water  =   0.972
-                           Ionic strength  =  1.065e+000
-                       Mass of water (kg)  =  3.514e-001
-                 Total alkalinity (eq/kg)  =  7.522e-004
-                       Total CO2 (mol/kg)  =  7.196e-004
-                      Temperature (deg C)  =  25.00
-                  Electrical balance (eq)  =  2.250e-003
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.35
-                               Iterations  =  20
-                         Gamma iterations  =   5
-                      Osmotic coefficient  =   0.91486
-                         Density of water  =   0.99706
-                                  Total H  = 3.901324e+001
-                                  Total O  = 1.956834e+001
-
-----------------------------Distribution of species----------------------------
-
-                                                    MacInnes  MacInnes
-                                MacInnes       Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
-
-   OH-            1.457e-006  6.842e-007    -5.836    -6.165    -0.328     -1.97
-   H+             1.634e-008  1.432e-008    -7.787    -7.844    -0.058      0.00
-   H2O            5.551e+001  9.722e-001     1.744    -0.012     0.000     18.07
-Br           1.252e-003
-   Br-            1.252e-003  7.911e-004    -2.902    -3.102    -0.200     25.75
-C(4)         7.196e-004
-   HCO3-          6.720e-004  3.391e-004    -3.173    -3.470    -0.297     27.57
-   CO3-2          1.927e-005  1.085e-006    -4.715    -5.965    -1.250      0.69
-   MgCO3          1.899e-005  1.899e-005    -4.722    -4.722     0.000    -17.09
-   CO2            9.348e-006  1.096e-005    -5.029    -4.960     0.069     30.26
-Ca           1.576e-002
-   Ca+2           1.576e-002  3.619e-003    -1.802    -2.441    -0.639    -16.43
-Cl           8.339e-001
-   Cl-            8.339e-001  4.997e-001    -0.079    -0.301    -0.222     18.97
-K            1.411e-002
-   K+             1.411e-002  8.942e-003    -1.850    -2.049    -0.198      9.88
-Mg           7.987e-002
-   Mg+2           7.985e-002  2.066e-002    -1.098    -1.685    -0.587    -20.14
-   MgCO3          1.899e-005  1.899e-005    -4.722    -4.722     0.000    -17.09
-   MgOH+          2.209e-006  2.178e-006    -5.656    -5.662    -0.006     (0)  
-Na           7.238e-001
-   Na+            7.238e-001  5.131e-001    -0.140    -0.290    -0.149     -0.35
-S(6)         4.345e-002
-   SO4-2          4.345e-002  2.722e-003    -1.362    -2.565    -1.203     19.51
-   HSO4-          6.080e-009  3.712e-009    -8.216    -8.430    -0.214     41.13
-
-------------------------------Saturation indices-------------------------------
-
-	Phase               SI   log IAP   log K(298 K,   1 atm)
-
-	Anhydrite        -0.78     -5.01   -4.22  CaSO4
-	Aragonite        -0.19     -8.41   -8.22  CaCO3
-	Arcanite         -4.89     -6.66   -1.78  K2SO4
-	Bischofite       -6.82     -2.36    4.46  MgCl2:6H2O
-	Bloedite         -5.10     -7.44   -2.35  Na2Mg(SO4)2:4H2O
-	Brucite          -3.13    -14.01  -10.88  Mg(OH)2
-	Burkeite        -12.06    -12.83   -0.77  Na6CO3(SO4)2
-	Calcite           0.00     -8.41   -8.41  CaCO3
-	Carnallite       -9.04     -4.71    4.33  KMgCl3:6H2O
-	CO2(g)           -3.50     -4.96   -1.46  CO2	 Pressure   0.0 atm, phi 1.000.
-	Dolomite          1.03    -16.06  -17.08  CaMg(CO3)2
-	Epsomite         -2.45     -4.34   -1.88  MgSO4:7H2O
-	Gaylussite       -5.59    -15.01   -9.42  CaNa2(CO3)2:5H2O
-	Glaserite        -7.76    -11.57   -3.80  NaK3(SO4)2
-	Glauberite       -2.91     -8.15   -5.25  Na2Ca(SO4)2
-	Gypsum           -0.45     -5.03   -4.58  CaSO4:2H2O
-	H2O(g)           -1.52     -0.01    1.50  H2O
-	Halite           -2.16     -0.59    1.57  NaCl
-	Hexahydrite      -2.69     -4.32   -1.63  MgSO4:6H2O
-	Kainite          -6.44     -6.64   -0.19  KMgClSO4:3H2O
-	Kalicinite       -5.80    -15.86  -10.06  KHCO3
-	Kieserite        -4.14     -4.26   -0.12  MgSO4:H2O
-	Labile_S         -5.65    -11.32   -5.67  Na4Ca(SO4)3:2H2O
-	Leonhardite      -3.41     -4.30   -0.89  MgSO4:4H2O
-	Leonite          -6.98    -10.96   -3.98  K2Mg(SO4)2:4H2O
-	Magnesite         0.18     -7.65   -7.83  MgCO3
-	Mirabilite       -2.05     -3.27   -1.21  Na2SO4:10H2O
-	Misenite        -70.60    -81.41  -10.81  K8H6(SO4)7
-	Nahcolite        -3.36    -14.10  -10.74  NaHCO3
-	Natron           -5.84     -6.67   -0.82  Na2CO3:10H2O
-	Nesquehonite     -2.52     -7.69   -5.17  MgCO3:3H2O
-	Pentahydrite     -3.03     -4.31   -1.28  MgSO4:5H2O
-	Pirssonite       -5.74    -14.98   -9.23  Na2Ca(CO3)2:2H2O
-	Polyhalite       -7.21    -20.95  -13.74  K2MgCa2(SO4)4:2H2O
-	Portlandite      -9.58    -14.77   -5.19  Ca(OH)2
-	Schoenite        -6.66    -10.99   -4.33  K2Mg(SO4)2:6H2O
-	Sylvite          -3.25     -2.35    0.90  KCl
-	Syngenite        -4.23    -11.68   -7.45  K2Ca(SO4)2:H2O
-	Trona            -9.28    -20.67  -11.38  Na3H(CO3)2:2H2O
-
-
-Reaction step 3.
-
-Using solution 1.	Black Sea water
-Using pure phase assemblage 1.	
-Using reaction 1.	
-
-Reaction 1.	
-
-	 4.000e+000 moles of the following reaction have been added:
-
-	                 Relative
-	Reactant            moles
-
-	H2O                 -1.00000
-
-	                 Relative
-	Element             moles
-	H                   -2.00000
-	O                   -1.00000
-
--------------------------------Phase assemblage--------------------------------
-
-                                                      Moles in assemblage
-Phase               SI  log IAP  log K(T, P)   Initial       Final       Delta
-
-Anhydrite        -0.66    -4.89     -4.22   0.000e+000           0  0.000e+000
-Bischofite       -6.53    -2.07      4.46   0.000e+000           0  0.000e+000
-CO2(g)           -3.50    -4.96     -1.46   1.000e+001  1.000e+001  3.246e-005
-Calcite           0.00    -8.41     -8.41   3.020e-004  3.365e-004  3.451e-005
-Carnallite       -8.57    -4.24      4.33   0.000e+000           0  0.000e+000
-Epsomite         -2.35    -4.23     -1.88   0.000e+000           0  0.000e+000
-Glauberite       -2.57    -7.81     -5.25   0.000e+000           0  0.000e+000
-Gypsum           -0.34    -4.92     -4.58   0.000e+000           0  0.000e+000
-Halite           -1.96    -0.39      1.57   0.000e+000           0  0.000e+000
-Hexahydrite      -2.58    -4.21     -1.63   0.000e+000           0  0.000e+000
-Kieserite        -4.01    -4.13     -0.12   0.000e+000           0  0.000e+000
-Polyhalite       -6.65   -20.39    -13.74   0.000e+000           0  0.000e+000
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	Br               1.575e-003  4.401e-004
-	C                6.655e-004  1.859e-004
-	Ca               1.970e-002  5.505e-003
-	Cl               1.049e+000  2.930e-001
-	K                1.775e-002  4.960e-003
-	Mg               1.005e-001  2.807e-002
-	Na               9.105e-001  2.544e-001
-	S                5.466e-002  1.527e-002
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   7.790      Charge balance
-                                       pe  =   4.000      Adjusted to redox equilibrium
-       Specific Conductance (uS/cm, 25 oC) = 82662
-                          Density (g/cm3)  =   1.04470
-                               Volume (L)  =   0.28640
-                        Activity of water  =   0.965
-                           Ionic strength  =  1.339e+000
-                       Mass of water (kg)  =  2.794e-001
-                 Total alkalinity (eq/kg)  =  6.991e-004
-                       Total CO2 (mol/kg)  =  6.655e-004
-                      Temperature (deg C)  =  25.00
-                  Electrical balance (eq)  =  2.250e-003
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.35
-                               Iterations  =  15
-                         Gamma iterations  =   5
-                      Osmotic coefficient  =   0.92627
-                         Density of water  =   0.99706
-                                  Total H  = 3.101324e+001
-                                  Total O  = 1.556817e+001
-
-----------------------------Distribution of species----------------------------
-
-                                                    MacInnes  MacInnes
-                                MacInnes       Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
-
-   OH-            1.364e-006  5.990e-007    -5.865    -6.223    -0.358     -1.60
-   H+             1.728e-008  1.623e-008    -7.762    -7.790    -0.027      0.00
-   H2O            5.551e+001  9.647e-001     1.744    -0.016     0.000     18.07
-Br           1.575e-003
-   Br-            1.575e-003  9.876e-004    -2.803    -3.005    -0.203     25.87
-C(4)         6.655e-004
-   HCO3-          6.179e-004  2.968e-004    -3.209    -3.528    -0.318     28.17
-   MgCO3          1.952e-005  1.952e-005    -4.709    -4.709     0.000    -17.09
-   CO3-2          1.914e-005  8.375e-007    -4.718    -6.077    -1.359      1.31
-   CO2            8.974e-006  1.096e-005    -5.047    -4.960     0.087     30.26
-Ca           1.970e-002
-   Ca+2           1.970e-002  4.686e-003    -1.705    -2.329    -0.624    -16.27
-Cl           1.049e+000
-   Cl-            1.049e+000  6.161e-001     0.021    -0.210    -0.231     19.08
-K            1.775e-002
-   K+             1.775e-002  1.112e-002    -1.751    -1.954    -0.203     10.01
-Mg           1.005e-001
-   Mg+2           1.005e-001  2.751e-002    -0.998    -1.561    -0.563    -19.97
-   MgCO3          1.952e-005  1.952e-005    -4.709    -4.709     0.000    -17.09
-   MgOH+          2.578e-006  2.539e-006    -5.589    -5.595    -0.007     (0)  
-Na           9.105e-001
-   Na+            9.105e-001  6.539e-001    -0.041    -0.184    -0.144     -0.22
-S(6)         5.466e-002
-   SO4-2          5.466e-002  2.769e-003    -1.262    -2.558    -1.295     20.17
-   HSO4-          7.203e-009  4.280e-009    -8.143    -8.369    -0.226     41.22
-
-------------------------------Saturation indices-------------------------------
-
-	Phase               SI   log IAP   log K(298 K,   1 atm)
-
-	Anhydrite        -0.66     -4.89   -4.22  CaSO4
-	Aragonite        -0.19     -8.41   -8.22  CaCO3
-	Arcanite         -4.69     -6.47   -1.78  K2SO4
-	Bischofite       -6.53     -2.07    4.46  MgCl2:6H2O
-	Bloedite         -4.76     -7.11   -2.35  Na2Mg(SO4)2:4H2O
-	Brucite          -3.13    -14.01  -10.88  Mg(OH)2
-	Burkeite        -11.53    -12.30   -0.77  Na6CO3(SO4)2
-	Calcite           0.00     -8.41   -8.41  CaCO3
-	Carnallite       -8.57     -4.24    4.33  KMgCl3:6H2O
-	CO2(g)           -3.50     -4.96   -1.46  CO2	 Pressure   0.0 atm, phi 1.000.
-	Dolomite          1.04    -16.04  -17.08  CaMg(CO3)2
-	Epsomite         -2.35     -4.23   -1.88  MgSO4:7H2O
-	Gaylussite       -5.51    -14.93   -9.42  CaNa2(CO3)2:5H2O
-	Glaserite        -7.36    -11.16   -3.80  NaK3(SO4)2
-	Glauberite       -2.57     -7.81   -5.25  Na2Ca(SO4)2
-	Gypsum           -0.34     -4.92   -4.58  CaSO4:2H2O
-	H2O(g)           -1.52     -0.02    1.50  H2O
-	Halite           -1.96     -0.39    1.57  NaCl
-	Hexahydrite      -2.58     -4.21   -1.63  MgSO4:6H2O
-	Kainite          -6.14     -6.33   -0.19  KMgClSO4:3H2O
-	Kalicinite       -5.76    -15.82  -10.06  KHCO3
-	Kieserite        -4.01     -4.13   -0.12  MgSO4:H2O
-	Labile_S         -5.10    -10.77   -5.67  Na4Ca(SO4)3:2H2O
-	Leonhardite      -3.29     -4.18   -0.89  MgSO4:4H2O
-	Leonite          -6.67    -10.65   -3.98  K2Mg(SO4)2:4H2O
-	Magnesite         0.20     -7.64   -7.83  MgCO3
-	Mirabilite       -1.87     -3.08   -1.21  Na2SO4:10H2O
-	Misenite        -69.47    -80.28  -10.81  K8H6(SO4)7
-	Nahcolite        -3.31    -14.05  -10.74  NaHCO3
-	Natron           -5.78     -6.60   -0.82  Na2CO3:10H2O
-	Nesquehonite     -2.52     -7.68   -5.17  MgCO3:3H2O
-	Pentahydrite     -2.91     -4.20   -1.28  MgSO4:5H2O
-	Pirssonite       -5.65    -14.88   -9.23  Na2Ca(CO3)2:2H2O
-	Polyhalite       -6.65    -20.39  -13.74  K2MgCa2(SO4)4:2H2O
-	Portlandite      -9.58    -14.77   -5.19  Ca(OH)2
-	Schoenite        -6.35    -10.68   -4.33  K2Mg(SO4)2:6H2O
-	Sylvite          -3.06     -2.16    0.90  KCl
-	Syngenite        -3.92    -11.37   -7.45  K2Ca(SO4)2:H2O
-	Trona            -9.14    -20.53  -11.38  Na3H(CO3)2:2H2O
-
-
-Reaction step 4.
-
-Using solution 1.	Black Sea water
-Using pure phase assemblage 1.	
-Using reaction 1.	
-
-Reaction 1.	
-
-	 4.000e+000 moles of the following reaction have been added:
-
-	                 Relative
-	Reactant            moles
-
-	H2O                 -1.00000
-
-	                 Relative
-	Element             moles
-	H                   -2.00000
-	O                   -1.00000
-
--------------------------------Phase assemblage--------------------------------
-
-                                                      Moles in assemblage
-Phase               SI  log IAP  log K(T, P)   Initial       Final       Delta
-
-Anhydrite        -0.49    -4.72     -4.22   0.000e+000           0  0.000e+000
-Bischofite       -6.14    -1.68      4.46   0.000e+000           0  0.000e+000
-CO2(g)           -3.50    -4.96     -1.46   1.000e+001  1.000e+001  3.099e-005
-Calcite           0.00    -8.41     -8.41   3.365e-004  3.696e-004  3.312e-005
-Carnallite       -7.93    -3.60      4.33   0.000e+000           0  0.000e+000
-Epsomite         -2.20    -4.08     -1.88   0.000e+000           0  0.000e+000
-Glauberite       -2.11    -7.36     -5.25   0.000e+000           0  0.000e+000
-Gypsum           -0.18    -4.76     -4.58   0.000e+000           0  0.000e+000
-Halite           -1.70    -0.13      1.57   0.000e+000           0  0.000e+000
-Hexahydrite      -2.43    -4.06     -1.63   0.000e+000           0  0.000e+000
-Kieserite        -3.83    -3.95     -0.12   0.000e+000           0  0.000e+000
-Polyhalite       -5.88   -19.62    -13.74   0.000e+000           0  0.000e+000
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	Br               2.123e-003  4.401e-004
-	C                5.876e-004  1.218e-004
-	Ca               2.639e-002  5.472e-003
-	Cl               1.414e+000  2.930e-001
-	K                2.393e-002  4.960e-003
-	Mg               1.354e-001  2.807e-002
-	Na               1.227e+000  2.544e-001
-	S                7.366e-002  1.527e-002
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   7.707      Charge balance
-                                       pe  =   4.000      Adjusted to redox equilibrium
-       Specific Conductance (uS/cm, 25 oC) = 102616
-                          Density (g/cm3)  =   1.06022
-                               Volume (L)  =   0.21423
-                        Activity of water  =   0.952
-                           Ionic strength  =  1.805e+000
-                       Mass of water (kg)  =  2.073e-001
-                 Total alkalinity (eq/kg)  =  6.226e-004
-                       Total CO2 (mol/kg)  =  5.876e-004
-                      Temperature (deg C)  =  25.00
-                  Electrical balance (eq)  =  2.250e-003
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.35
-                               Iterations  =  16
-                         Gamma iterations  =   5
-                      Osmotic coefficient  =   0.94891
-                         Density of water  =   0.99706
-                                  Total H  = 2.301324e+001
-                                  Total O  = 1.156801e+001
-
-----------------------------Distribution of species----------------------------
-
-                                                    MacInnes  MacInnes
-                                MacInnes       Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
-
-   OH-            1.227e-006  4.888e-007    -5.911    -6.311    -0.400     -1.00
-   H+             1.834e-008  1.961e-008    -7.737    -7.707     0.029      0.00
-   H2O            5.551e+001  9.516e-001     1.744    -0.022     0.000     18.07
-Br           2.123e-003
-   Br-            2.123e-003  1.331e-003    -2.673    -2.876    -0.203     26.05
-C(4)         5.876e-004
-   HCO3-          5.403e-004  2.422e-004    -3.267    -3.616    -0.348     29.17
-   MgCO3          2.035e-005  2.035e-005    -4.691    -4.691     0.000    -17.09
-   CO3-2          1.854e-005  5.656e-007    -4.732    -6.248    -1.516      2.27
-   CO2            8.374e-006  1.096e-005    -5.077    -4.960     0.117     30.26
-Ca           2.639e-002
-   Ca+2           2.639e-002  6.939e-003    -1.578    -2.159    -0.580    -16.03
-Cl           1.414e+000
-   Cl-            1.414e+000  8.132e-001     0.150    -0.090    -0.240     19.23
-K            2.393e-002
-   K+             2.393e-002  1.487e-002    -1.621    -1.828    -0.207     10.24
-Mg           1.354e-001
-   Mg+2           1.354e-001  4.247e-002    -0.868    -1.372    -0.504    -19.72
-   MgCO3          2.035e-005  2.035e-005    -4.691    -4.691     0.000    -17.09
-   MgOH+          3.310e-006  3.199e-006    -5.480    -5.495    -0.015     (0)  
-Na           1.227e+000
-   Na+            1.227e+000  9.120e-001     0.089    -0.040    -0.129     -0.00
-S(6)         7.366e-002
-   SO4-2          7.366e-002  2.760e-003    -1.133    -2.559    -1.426     21.15
-   HSO4-          9.000e-009  5.156e-009    -8.046    -8.288    -0.242     41.36
-
-------------------------------Saturation indices-------------------------------
-
-	Phase               SI   log IAP   log K(298 K,   1 atm)
-
-	Anhydrite        -0.49     -4.72   -4.22  CaSO4
-	Aragonite        -0.19     -8.41   -8.22  CaCO3
-	Arcanite         -4.44     -6.21   -1.78  K2SO4
-	Bischofite       -6.14     -1.68    4.46  MgCl2:6H2O
-	Bloedite         -4.31     -6.66   -2.35  Na2Mg(SO4)2:4H2O
-	Brucite          -3.11    -13.99  -10.88  Mg(OH)2
-	Burkeite        -10.83    -11.61   -0.77  Na6CO3(SO4)2
-	Calcite           0.00     -8.41   -8.41  CaCO3
-	Carnallite       -7.93     -3.60    4.33  KMgCl3:6H2O
-	CO2(g)           -3.50     -4.96   -1.46  CO2	 Pressure   0.0 atm, phi 1.000.
-	Dolomite          1.06    -16.03  -17.08  CaMg(CO3)2
-	Epsomite         -2.20     -4.08   -1.88  MgSO4:7H2O
-	Gaylussite       -5.42    -14.84   -9.42  CaNa2(CO3)2:5H2O
-	Glaserite        -6.84    -10.64   -3.80  NaK3(SO4)2
-	Glauberite       -2.11     -7.36   -5.25  Na2Ca(SO4)2
-	Gypsum           -0.18     -4.76   -4.58  CaSO4:2H2O
-	H2O(g)           -1.52     -0.02    1.50  H2O
-	Halite           -1.70     -0.13    1.57  NaCl
-	Hexahydrite      -2.43     -4.06   -1.63  MgSO4:6H2O
-	Kainite          -5.72     -5.91   -0.19  KMgClSO4:3H2O
-	Kalicinite       -5.72    -15.78  -10.06  KHCO3
-	Kieserite        -3.83     -3.95   -0.12  MgSO4:H2O
-	Labile_S         -4.37    -10.04   -5.67  Na4Ca(SO4)3:2H2O
-	Leonhardite      -3.13     -4.02   -0.89  MgSO4:4H2O
-	Leonite          -6.25    -10.23   -3.98  K2Mg(SO4)2:4H2O
-	Magnesite         0.21     -7.62   -7.83  MgCO3
-	Mirabilite       -1.64     -2.85   -1.21  Na2SO4:10H2O
-	Misenite        -67.98    -78.78  -10.81  K8H6(SO4)7
-	Nahcolite        -3.25    -13.99  -10.74  NaHCO3
-	Natron           -5.72     -6.54   -0.82  Na2CO3:10H2O
-	Nesquehonite     -2.52     -7.68   -5.17  MgCO3:3H2O
-	Pentahydrite     -2.75     -4.04   -1.28  MgSO4:5H2O
-	Pirssonite       -5.54    -14.78   -9.23  Na2Ca(CO3)2:2H2O
-	Polyhalite       -5.88    -19.62  -13.74  K2MgCa2(SO4)4:2H2O
-	Portlandite      -9.59    -14.78   -5.19  Ca(OH)2
-	Schoenite        -5.95    -10.28   -4.33  K2Mg(SO4)2:6H2O
-	Sylvite          -2.82     -1.92    0.90  KCl
-	Syngenite        -3.51    -10.95   -7.45  K2Ca(SO4)2:H2O
-	Trona            -8.98    -20.37  -11.38  Na3H(CO3)2:2H2O
-
-
-Reaction step 5.
-
-Using solution 1.	Black Sea water
-Using pure phase assemblage 1.	
-Using reaction 1.	
-
-Reaction 1.	
-
-	 4.000e+000 moles of the following reaction have been added:
-
-	                 Relative
-	Reactant            moles
-
-	H2O                 -1.00000
-
-	                 Relative
-	Element             moles
-	H                   -2.00000
-	O                   -1.00000
-
--------------------------------Phase assemblage--------------------------------
-
-                                                      Moles in assemblage
-Phase               SI  log IAP  log K(T, P)   Initial       Final       Delta
-
-Anhydrite        -0.29    -4.51     -4.22   0.000e+000           0  0.000e+000
-Bischofite       -5.51    -1.05      4.46   0.000e+000           0  0.000e+000
-CO2(g)           -3.50    -4.96     -1.46   1.000e+001  1.000e+001  2.634e-005
-Calcite          -0.00    -8.41     -8.41   3.696e-004  3.974e-004  2.773e-005
-Carnallite       -6.93    -2.60      4.33   0.000e+000           0  0.000e+000
-Epsomite         -1.99    -3.87     -1.88   0.000e+000           0  0.000e+000
-Glauberite       -1.49    -6.74     -5.25   0.000e+000           0  0.000e+000
-Gypsum            0.00    -4.58     -4.58   0.000e+000  7.537e-004  7.537e-004
-Halite           -1.29     0.28      1.57   0.000e+000           0  0.000e+000
-Hexahydrite      -2.20    -3.84     -1.63   0.000e+000           0  0.000e+000
-Kieserite        -3.54    -3.66     -0.12   0.000e+000           0  0.000e+000
-Polyhalite       -4.85   -18.59    -13.74   0.000e+000           0  0.000e+000
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	Br               3.255e-003  4.401e-004
-	C                5.010e-004  6.774e-005
-	Ca               3.469e-002  4.690e-003
-	Cl               2.167e+000  2.930e-001
-	K                3.668e-002  4.960e-003
-	Mg               2.076e-001  2.807e-002
-	Na               1.881e+000  2.544e-001
-	S                1.074e-001  1.452e-002
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   7.588      Charge balance
-                                       pe  =   4.000      Adjusted to redox equilibrium
-       Specific Conductance (uS/cm, 25 oC) = 148315
-                          Density (g/cm3)  =   1.09026
-                               Volume (L)  =   0.14206
-                        Activity of water  =   0.923
-                           Ionic strength  =  2.744e+000
-                       Mass of water (kg)  =  1.352e-001
-                 Total alkalinity (eq/kg)  =  5.444e-004
-                       Total CO2 (mol/kg)  =  5.010e-004
-                      Temperature (deg C)  =  25.00
-                  Electrical balance (eq)  =  2.250e-003
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.35
-                               Iterations  =  18
-                         Gamma iterations  =   5
-                      Osmotic coefficient  =   1.00525
-                         Density of water  =   0.99706
-                                  Total H  = 1.501023e+001
-                                  Total O  = 7.563354e+000
-
-----------------------------Distribution of species----------------------------
-
-                                                    MacInnes  MacInnes
-                                MacInnes       Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
-
-   OH-            1.053e-006  3.598e-007    -5.978    -6.444    -0.466      0.14
-   H+             1.788e-008  2.584e-008    -7.748    -7.588     0.160      0.00
-   H2O            5.551e+001  9.228e-001     1.744    -0.035     0.000     18.07
-Br           3.255e-003
-   Br-            3.255e-003  2.101e-003    -2.487    -2.677    -0.190     26.34
-C(4)         5.010e-004
-   HCO3-          4.499e-004  1.783e-004    -3.347    -3.749    -0.402     31.13
-   MgCO3          2.549e-005  2.549e-005    -4.594    -4.594     0.000    -17.09
-   CO3-2          1.836e-005  3.159e-007    -4.736    -6.500    -1.764      3.96
-   CO2            7.285e-006  1.096e-005    -5.138    -4.960     0.177     30.26
-Ca           3.469e-002
-   Ca+2           3.469e-002  1.242e-002    -1.460    -1.906    -0.446    -15.60
-Cl           2.167e+000
-   Cl-            2.167e+000  1.231e+000     0.336     0.090    -0.246     19.49
-K            3.668e-002
-   K+             3.668e-002  2.315e-002    -1.436    -1.636    -0.200     10.68
-Mg           2.076e-001
-   Mg+2           2.076e-001  9.521e-002    -0.683    -1.021    -0.338    -19.25
-   MgCO3          2.549e-005  2.549e-005    -4.594    -4.594     0.000    -17.09
-   MgOH+          5.809e-006  5.278e-006    -5.236    -5.278    -0.042     (0)  
-Na           1.881e+000
-   Na+            1.881e+000  1.550e+000     0.274     0.190    -0.084      0.37
-S(6)         1.074e-001
-   SO4-2          1.074e-001  2.484e-003    -0.969    -2.605    -1.636     22.78
-   HSO4-          1.130e-008  6.115e-009    -7.947    -8.214    -0.267     41.57
-
-------------------------------Saturation indices-------------------------------
-
-	Phase               SI   log IAP   log K(298 K,   1 atm)
-
-	Anhydrite        -0.29     -4.51   -4.22  CaSO4
-	Aragonite        -0.19     -8.41   -8.22  CaCO3
-	Arcanite         -4.10     -5.88   -1.78  K2SO4
-	Bischofite       -5.51     -1.05    4.46  MgCl2:6H2O
-	Bloedite         -3.64     -5.99   -2.35  Na2Mg(SO4)2:4H2O
-	Brucite          -3.03    -13.91  -10.88  Mg(OH)2
-	Burkeite         -9.80    -10.57   -0.77  Na6CO3(SO4)2
-	Calcite          -0.00     -8.41   -8.41  CaCO3
-	Carnallite       -6.93     -2.60    4.33  KMgCl3:6H2O
-	CO2(g)           -3.50     -4.96   -1.46  CO2	 Pressure   0.0 atm, phi 1.000.
-	Dolomite          1.16    -15.93  -17.08  CaMg(CO3)2
-	Epsomite         -1.99     -3.87   -1.88  MgSO4:7H2O
-	Gaylussite       -5.28    -14.70   -9.42  CaNa2(CO3)2:5H2O
-	Glaserite        -6.12     -9.93   -3.80  NaK3(SO4)2
-	Glauberite       -1.49     -6.74   -5.25  Na2Ca(SO4)2
-	Gypsum            0.00     -4.58   -4.58  CaSO4:2H2O
-	H2O(g)           -1.54     -0.03    1.50  H2O
-	Halite           -1.29      0.28    1.57  NaCl
-	Hexahydrite      -2.20     -3.84   -1.63  MgSO4:6H2O
-	Kainite          -5.08     -5.28   -0.19  KMgClSO4:3H2O
-	Kalicinite       -5.67    -15.72  -10.06  KHCO3
-	Kieserite        -3.54     -3.66   -0.12  MgSO4:H2O
-	Labile_S         -3.36     -9.03   -5.67  Na4Ca(SO4)3:2H2O
-	Leonhardite      -2.88     -3.77   -0.89  MgSO4:4H2O
-	Leonite          -5.66     -9.64   -3.98  K2Mg(SO4)2:4H2O
-	Magnesite         0.31     -7.52   -7.83  MgCO3
-	Mirabilite       -1.36     -2.57   -1.21  Na2SO4:10H2O
-	Misenite        -66.04    -76.84  -10.81  K8H6(SO4)7
-	Nahcolite        -3.16    -13.90  -10.74  NaHCO3
-	Natron           -5.64     -6.47   -0.82  Na2CO3:10H2O
-	Nesquehonite     -2.46     -7.63   -5.17  MgCO3:3H2O
-	Pentahydrite     -2.52     -3.80   -1.28  MgSO4:5H2O
-	Pirssonite       -5.36    -14.60   -9.23  Na2Ca(CO3)2:2H2O
-	Polyhalite       -4.85    -18.59  -13.74  K2MgCa2(SO4)4:2H2O
-	Portlandite      -9.60    -14.79   -5.19  Ca(OH)2
-	Schoenite        -5.38     -9.71   -4.33  K2Mg(SO4)2:6H2O
-	Sylvite          -2.45     -1.55    0.90  KCl
-	Syngenite        -2.97    -10.42   -7.45  K2Ca(SO4)2:H2O
-	Trona            -8.70    -20.09  -11.38  Na3H(CO3)2:2H2O
-
-
-Reaction step 6.
-
-Using solution 1.	Black Sea water
-Using pure phase assemblage 1.	
-Using reaction 1.	
-
-Reaction 1.	
-
-	 1.000e+000 moles of the following reaction have been added:
-
-	                 Relative
-	Reactant            moles
-
-	H2O                 -1.00000
-
-	                 Relative
-	Element             moles
-	H                   -2.00000
-	O                   -1.00000
-
--------------------------------Phase assemblage--------------------------------
-
-                                                      Moles in assemblage
-Phase               SI  log IAP  log K(T, P)   Initial       Final       Delta
-
-Anhydrite        -0.27    -4.50     -4.22   0.000e+000           0  0.000e+000
-Bischofite       -5.27    -0.82      4.46   0.000e+000           0  0.000e+000
-CO2(g)           -3.50    -4.96     -1.46   1.000e+001  1.000e+001  4.552e-006
-Calcite           0.00    -8.41     -8.41   3.974e-004  4.015e-004  4.116e-006
-Carnallite       -6.56    -2.23      4.33   0.000e+000           0  0.000e+000
-Epsomite         -1.92    -3.81     -1.88   0.000e+000           0  0.000e+000
-Glauberite       -1.34    -6.59     -5.25   0.000e+000           0  0.000e+000
-Gypsum            0.00    -4.58     -4.58   7.537e-004  1.574e-003  8.205e-004
-Halite           -1.14     0.43      1.57   0.000e+000           0  0.000e+000
-Hexahydrite      -2.13    -3.76     -1.63   0.000e+000           0  0.000e+000
-Kieserite        -3.43    -3.56     -0.12   0.000e+000           0  0.000e+000
-Polyhalite       -4.63   -18.37    -13.74   0.000e+000           0  0.000e+000
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	Br               3.756e-003  4.401e-004
-	C                5.042e-004  5.907e-005
-	Ca               3.299e-002  3.865e-003
-	Cl               2.501e+000  2.930e-001
-	K                4.233e-002  4.960e-003
-	Mg               2.396e-001  2.807e-002
-	Na               2.171e+000  2.544e-001
-	S                1.169e-001  1.370e-002
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   7.566      Charge balance
-                                       pe  =   4.000      Adjusted to redox equilibrium
-       Specific Conductance (uS/cm, 25 oC) = 174022
-                          Density (g/cm3)  =   1.10241
-                               Volume (L)  =   0.12397
-                        Activity of water  =   0.909
-                           Ionic strength  =  3.138e+000
-                       Mass of water (kg)  =  1.172e-001
-                 Total alkalinity (eq/kg)  =  5.580e-004
-                       Total CO2 (mol/kg)  =  5.042e-004
-                      Temperature (deg C)  =  25.00
-                  Electrical balance (eq)  =  2.250e-003
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.35
-                               Iterations  =  16
-                         Gamma iterations  =   5
-                      Osmotic coefficient  =   1.03297
-                         Density of water  =   0.99706
-                                  Total H  = 1.300694e+001
-                                  Total O  = 6.558410e+000
-
-----------------------------Distribution of species----------------------------
-
-                                                    MacInnes  MacInnes
-                                MacInnes       Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
-
-   OH-            1.038e-006  3.370e-007    -5.984    -6.472    -0.488      0.61
-   H+             1.632e-008  2.719e-008    -7.787    -7.566     0.222      0.00
-   H2O            5.551e+001  9.093e-001     1.744    -0.041     0.000     18.07
-Br           3.756e-003
-   Br-            3.756e-003  2.474e-003    -2.425    -2.607    -0.181     26.45
-C(4)         5.042e-004
-   HCO3-          4.455e-004  1.670e-004    -3.351    -3.777    -0.426     31.93
-   MgCO3          3.187e-005  3.187e-005    -4.497    -4.497     0.000    -17.09
-   CO3-2          1.995e-005  2.813e-007    -4.700    -6.551    -1.851      4.61
-   CO2            6.870e-006  1.096e-005    -5.163    -4.960     0.203     30.26
-Ca           3.299e-002
-   Ca+2           3.299e-002  1.395e-002    -1.482    -1.855    -0.374    -15.43
-Cl           2.501e+000
-   Cl-            2.501e+000  1.423e+000     0.398     0.153    -0.245     19.58
-K            4.233e-002
-   K+             4.233e-002  2.713e-002    -1.373    -1.567    -0.193     10.86
-Mg           2.396e-001
-   Mg+2           2.395e-001  1.337e-001    -0.621    -0.874    -0.253    -19.06
-   MgCO3          3.187e-005  3.187e-005    -4.497    -4.497     0.000    -17.09
-   MgOH+          7.847e-006  6.943e-006    -5.105    -5.158    -0.053     (0)  
-Na           2.171e+000
-   Na+            2.171e+000  1.889e+000     0.337     0.276    -0.060      0.51
-S(6)         1.169e-001
-   SO4-2          1.169e-001  2.277e-003    -0.932    -2.643    -1.710     23.38
-   HSO4-          1.113e-008  5.898e-009    -7.953    -8.229    -0.276     41.65
-
-------------------------------Saturation indices-------------------------------
-
-	Phase               SI   log IAP   log K(298 K,   1 atm)
-
-	Anhydrite        -0.27     -4.50   -4.22  CaSO4
-	Aragonite        -0.19     -8.41   -8.22  CaCO3
-	Arcanite         -4.00     -5.78   -1.78  K2SO4
-	Bischofite       -5.27     -0.82    4.46  MgCl2:6H2O
-	Bloedite         -3.42     -5.77   -2.35  Na2Mg(SO4)2:4H2O
-	Brucite          -2.94    -13.82  -10.88  Mg(OH)2
-	Burkeite         -9.41    -10.18   -0.77  Na6CO3(SO4)2
-	Calcite           0.00     -8.41   -8.41  CaCO3
-	Carnallite       -6.56     -2.23    4.33  KMgCl3:6H2O
-	CO2(g)           -3.50     -4.96   -1.46  CO2	 Pressure   0.0 atm, phi 1.000.
-	Dolomite          1.25    -15.83  -17.08  CaMg(CO3)2
-	Epsomite         -1.92     -3.81   -1.88  MgSO4:7H2O
-	Gaylussite       -5.19    -14.61   -9.42  CaNa2(CO3)2:5H2O
-	Glaserite        -5.91     -9.71   -3.80  NaK3(SO4)2
-	Glauberite       -1.34     -6.59   -5.25  Na2Ca(SO4)2
-	Gypsum            0.00     -4.58   -4.58  CaSO4:2H2O
-	H2O(g)           -1.54     -0.04    1.50  H2O
-	Halite           -1.14      0.43    1.57  NaCl
-	Hexahydrite      -2.13     -3.76   -1.63  MgSO4:6H2O
-	Kainite          -4.86     -5.05   -0.19  KMgClSO4:3H2O
-	Kalicinite       -5.63    -15.68  -10.06  KHCO3
-	Kieserite        -3.43     -3.56   -0.12  MgSO4:H2O
-	Labile_S         -3.09     -8.76   -5.67  Na4Ca(SO4)3:2H2O
-	Leonhardite      -2.79     -3.68   -0.89  MgSO4:4H2O
-	Leonite          -5.48     -9.46   -3.98  K2Mg(SO4)2:4H2O
-	Magnesite         0.41     -7.42   -7.83  MgCO3
-	Mirabilite       -1.29     -2.50   -1.21  Na2SO4:10H2O
-	Misenite        -65.62    -76.43  -10.81  K8H6(SO4)7
-	Nahcolite        -3.10    -13.84  -10.74  NaHCO3
-	Natron           -5.59     -6.41   -0.82  Na2CO3:10H2O
-	Nesquehonite     -2.38     -7.55   -5.17  MgCO3:3H2O
-	Pentahydrite     -2.44     -3.72   -1.28  MgSO4:5H2O
-	Pirssonite       -5.25    -14.49   -9.23  Na2Ca(CO3)2:2H2O
-	Polyhalite       -4.63    -18.37  -13.74  K2MgCa2(SO4)4:2H2O
-	Portlandite      -9.61    -14.80   -5.19  Ca(OH)2
-	Schoenite        -5.21     -9.54   -4.33  K2Mg(SO4)2:6H2O
-	Sylvite          -2.31     -1.41    0.90  KCl
-	Syngenite        -2.87    -10.32   -7.45  K2Ca(SO4)2:H2O
-	Trona            -8.54    -19.92  -11.38  Na3H(CO3)2:2H2O
-
-
-Reaction step 7.
-
-Using solution 1.	Black Sea water
-Using pure phase assemblage 1.	
-Using reaction 1.	
-
-Reaction 1.	
-
-	 1.000e+000 moles of the following reaction have been added:
-
-	                 Relative
-	Reactant            moles
-
-	H2O                 -1.00000
-
-	                 Relative
-	Element             moles
-	H                   -2.00000
-	O                   -1.00000
-
--------------------------------Phase assemblage--------------------------------
-
-                                                      Moles in assemblage
-Phase               SI  log IAP  log K(T, P)   Initial       Final       Delta
-
-Anhydrite        -0.25    -4.48     -4.22   0.000e+000           0  0.000e+000
-Bischofite       -4.98    -0.52      4.46   0.000e+000           0  0.000e+000
-CO2(g)           -3.50    -4.96     -1.46   1.000e+001  1.000e+001  4.536e-006
-Calcite           0.00    -8.41     -8.41   4.015e-004  4.053e-004  3.781e-006
-Carnallite       -6.11    -1.78      4.33   0.000e+000           0  0.000e+000
-Epsomite         -1.84    -3.72     -1.88   0.000e+000           0  0.000e+000
-Glauberite       -1.16    -6.40     -5.25   0.000e+000           0  0.000e+000
-Gypsum            0.00    -4.58     -4.58   1.574e-003  2.447e-003  8.727e-004
-Halite           -0.96     0.61      1.57   0.000e+000           0  0.000e+000
-Hexahydrite      -2.04    -3.67     -1.63   0.000e+000           0  0.000e+000
-Kieserite        -3.30    -3.42     -0.12   0.000e+000           0  0.000e+000
-Polyhalite       -4.34   -18.08    -13.74   0.000e+000           0  0.000e+000
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	Br               4.440e-003  4.401e-004
-	C                5.121e-004  5.076e-005
-	Ca               3.016e-002  2.989e-003
-	Cl               2.957e+000  2.930e-001
-	K                5.004e-002  4.960e-003
-	Mg               2.832e-001  2.807e-002
-	Na               2.566e+000  2.544e-001
-	S                1.294e-001  1.282e-002
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   7.537      Charge balance
-                                       pe  =   4.000      Adjusted to redox equilibrium
-       Specific Conductance (uS/cm, 25 oC) = 218831
-                          Density (g/cm3)  =   1.11845
-                               Volume (L)  =   0.10590
-                        Activity of water  =   0.890
-                           Ionic strength  =  3.674e+000
-                       Mass of water (kg)  =  9.912e-002
-                 Total alkalinity (eq/kg)  =  5.833e-004
-                       Total CO2 (mol/kg)  =  5.121e-004
-                      Temperature (deg C)  =  25.00
-                  Electrical balance (eq)  =  2.250e-003
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.35
-                               Iterations  =  17
-                         Gamma iterations  =   5
-                      Osmotic coefficient  =   1.07237
-                         Density of water  =   0.99706
-                                  Total H  = 1.100345e+001
-                                  Total O  = 5.553153e+000
-
-----------------------------Distribution of species----------------------------
-
-                                                    MacInnes  MacInnes
-                                MacInnes       Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
-
-   OH-            1.014e-006  3.087e-007    -5.994    -6.510    -0.517      1.23
-   H+             1.429e-008  2.905e-008    -7.845    -7.537     0.308      0.00
-   H2O            5.551e+001  8.902e-001     1.744    -0.051     0.000     18.07
-Br           4.440e-003
-   Br-            4.440e-003  3.019e-003    -2.353    -2.520    -0.168     26.59
-C(4)         5.121e-004
-   HCO3-          4.409e-004  1.530e-004    -3.356    -3.815    -0.460     33.02
-   MgCO3          4.296e-005  4.296e-005    -4.367    -4.367     0.000    -17.09
-   CO3-2          2.185e-005  2.411e-007    -4.661    -6.618    -1.957      5.45
-   CO2            6.345e-006  1.096e-005    -5.198    -4.960     0.237     30.26
-Ca           3.016e-002
-   Ca+2           3.016e-002  1.627e-002    -1.521    -1.789    -0.268    -15.20
-Cl           2.957e+000
-   Cl-            2.957e+000  1.693e+000     0.471     0.229    -0.242     19.69
-K            5.004e-002
-   K+             5.004e-002  3.292e-002    -1.301    -1.483    -0.182     11.10
-Mg           2.832e-001
-   Mg+2           2.831e-001  2.102e-001    -0.548    -0.677    -0.129    -18.81
-   MgCO3          4.296e-005  4.296e-005    -4.367    -4.367     0.000    -17.09
-   MgOH+          1.176e-005  1.000e-005    -4.930    -5.000    -0.070     (0)  
-Na           2.566e+000
-   Na+            2.566e+000  2.421e+000     0.409     0.384    -0.025      0.70
-S(6)         1.294e-001
-   SO4-2          1.294e-001  2.037e-003    -0.888    -2.691    -1.803     24.13
-   HSO4-          1.094e-008  5.638e-009    -7.961    -8.249    -0.288     41.74
-
-------------------------------Saturation indices-------------------------------
-
-	Phase               SI   log IAP   log K(298 K,   1 atm)
-
-	Anhydrite        -0.25     -4.48   -4.22  CaSO4
-	Aragonite        -0.19     -8.41   -8.22  CaCO3
-	Arcanite         -3.88     -5.66   -1.78  K2SO4
-	Bischofite       -4.98     -0.52    4.46  MgCl2:6H2O
-	Bloedite         -3.15     -5.49   -2.35  Na2Mg(SO4)2:4H2O
-	Brucite          -2.82    -13.70  -10.88  Mg(OH)2
-	Burkeite         -8.92     -9.70   -0.77  Na6CO3(SO4)2
-	Calcite           0.00     -8.41   -8.41  CaCO3
-	Carnallite       -6.11     -1.78    4.33  KMgCl3:6H2O
-	CO2(g)           -3.50     -4.96   -1.46  CO2	 Pressure   0.0 atm, phi 1.000.
-	Dolomite          1.38    -15.70  -17.08  CaMg(CO3)2
-	Epsomite         -1.84     -3.72   -1.88  MgSO4:7H2O
-	Gaylussite       -5.09    -14.51   -9.42  CaNa2(CO3)2:5H2O
-	Glaserite        -5.64     -9.45   -3.80  NaK3(SO4)2
-	Glauberite       -1.16     -6.40   -5.25  Na2Ca(SO4)2
-	Gypsum            0.00     -4.58   -4.58  CaSO4:2H2O
-	H2O(g)           -1.55     -0.05    1.50  H2O
-	Halite           -0.96      0.61    1.57  NaCl
-	Hexahydrite      -2.04     -3.67   -1.63  MgSO4:6H2O
-	Kainite          -4.58     -4.77   -0.19  KMgClSO4:3H2O
-	Kalicinite       -5.58    -15.64  -10.06  KHCO3
-	Kieserite        -3.30     -3.42   -0.12  MgSO4:H2O
-	Labile_S         -2.75     -8.43   -5.67  Na4Ca(SO4)3:2H2O
-	Leonhardite      -2.68     -3.57   -0.89  MgSO4:4H2O
-	Leonite          -5.25     -9.23   -3.98  K2Mg(SO4)2:4H2O
-	Magnesite         0.54     -7.29   -7.83  MgCO3
-	Mirabilite       -1.21     -2.43   -1.21  Na2SO4:10H2O
-	Misenite        -65.11    -75.92  -10.81  K8H6(SO4)7
-	Nahcolite        -3.03    -13.77  -10.74  NaHCO3
-	Natron           -5.53     -6.35   -0.82  Na2CO3:10H2O
-	Nesquehonite     -2.28     -7.45   -5.17  MgCO3:3H2O
-	Pentahydrite     -2.34     -3.62   -1.28  MgSO4:5H2O
-	Pirssonite       -5.12    -14.36   -9.23  Na2Ca(CO3)2:2H2O
-	Polyhalite       -4.34    -18.08  -13.74  K2MgCa2(SO4)4:2H2O
-	Portlandite      -9.62    -14.81   -5.19  Ca(OH)2
-	Schoenite        -5.00     -9.33   -4.33  K2Mg(SO4)2:6H2O
-	Sylvite          -2.15     -1.25    0.90  KCl
-	Syngenite        -2.74    -10.19   -7.45  K2Ca(SO4)2:H2O
-	Trona            -8.34    -19.72  -11.38  Na3H(CO3)2:2H2O
-
-
-Reaction step 8.
-
-Using solution 1.	Black Sea water
-Using pure phase assemblage 1.	
-Using reaction 1.	
-
-Reaction 1.	
-
-	 1.000e+000 moles of the following reaction have been added:
-
-	                 Relative
-	Reactant            moles
-
-	H2O                 -1.00000
-
-	                 Relative
-	Element             moles
-	H                   -2.00000
-	O                   -1.00000
-
--------------------------------Phase assemblage--------------------------------
-
-                                                      Moles in assemblage
-Phase               SI  log IAP  log K(T, P)   Initial       Final       Delta
-
-Anhydrite        -0.23    -4.45     -4.22   0.000e+000           0  0.000e+000
-Bischofite       -4.60    -0.14      4.46   0.000e+000           0  0.000e+000
-CO2(g)           -3.50    -4.96     -1.46   1.000e+001  1.000e+001  4.501e-006
-Calcite           0.00    -8.41     -8.41   4.053e-004  4.082e-004  2.944e-006
-Carnallite       -5.52    -1.19      4.33   0.000e+000           0  0.000e+000
-Epsomite         -1.73    -3.61     -1.88   0.000e+000           0  0.000e+000
-Glauberite       -0.91    -6.15     -5.25   0.000e+000           0  0.000e+000
-Gypsum            0.00    -4.58     -4.58   2.447e-003  3.361e-003  9.141e-004
-Halite           -0.72     0.85      1.57   0.000e+000           0  0.000e+000
-Hexahydrite      -1.91    -3.54     -1.63   0.000e+000           0  0.000e+000
-Kieserite        -3.10    -3.22     -0.12   0.000e+000           0  0.000e+000
-Polyhalite       -3.95   -17.69    -13.74   0.000e+000           0  0.000e+000
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	Br               5.429e-003  4.401e-004
-	C                5.343e-004  4.331e-005
-	Ca               2.556e-002  2.072e-003
-	Cl               3.615e+000  2.930e-001
-	K                6.118e-002  4.960e-003
-	Mg               3.462e-001  2.807e-002
-	Na               3.138e+000  2.544e-001
-	S                1.469e-001  1.191e-002
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   7.498      Charge balance
-                                       pe  =   4.000      Adjusted to redox equilibrium
-       Specific Conductance (uS/cm, 25 oC) = 286245
-                          Density (g/cm3)  =   1.14064
-                               Volume (L)  =   0.08786
-                        Activity of water  =   0.861
-                           Ionic strength  =  4.447e+000
-                       Mass of water (kg)  =  8.107e-002
-                 Total alkalinity (eq/kg)  =  6.405e-004
-                       Total CO2 (mol/kg)  =  5.343e-004
-                      Temperature (deg C)  =  25.00
-                  Electrical balance (eq)  =  2.250e-003
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.35
-                               Iterations  =  17
-                         Gamma iterations  =   5
-                      Osmotic coefficient  =   1.13202
-                         Density of water  =   0.99706
-                                  Total H  = 8.999797e+000
-                                  Total O  = 4.547651e+000
-
-----------------------------Distribution of species----------------------------
-
-                                                    MacInnes  MacInnes
-                                MacInnes       Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
-
-   OH-            9.779e-007  2.728e-007    -6.010    -6.564    -0.554      2.11
-   H+             1.163e-008  3.180e-008    -7.935    -7.498     0.437      0.00
-   H2O            5.551e+001  8.610e-001     1.744    -0.065     0.000     18.07
-Br           5.429e-003
-   Br-            5.429e-003  3.891e-003    -2.265    -2.410    -0.145     26.77
-C(4)         5.343e-004
-   HCO3-          4.386e-004  1.352e-004    -3.358    -3.869    -0.511     34.56
-   MgCO3          6.590e-005  6.590e-005    -4.181    -4.181     0.000    -17.09
-   CO3-2          2.411e-005  1.947e-007    -4.618    -6.711    -2.093      6.59
-   CO2            5.658e-006  1.096e-005    -5.247    -4.960     0.287     30.26
-Ca           2.556e-002
-   Ca+2           2.556e-002  2.016e-002    -1.592    -1.696    -0.103    -14.89
-Cl           3.615e+000
-   Cl-            3.615e+000  2.104e+000     0.558     0.323    -0.235     19.84
-K            6.118e-002
-   K+             6.118e-002  4.214e-002    -1.213    -1.375    -0.162     11.44
-Mg           3.462e-001
-   Mg+2           3.462e-001  3.995e-001    -0.461    -0.399     0.062    -18.46
-   MgCO3          6.590e-005  6.590e-005    -4.181    -4.181     0.000    -17.09
-   MgOH+          2.096e-005  1.679e-005    -4.679    -4.775    -0.096     (0)  
-Na           3.138e+000
-   Na+            3.138e+000  3.366e+000     0.497     0.527     0.031      0.95
-S(6)         1.469e-001
-   SO4-2          1.469e-001  1.758e-003    -0.833    -2.755    -1.922     25.12
-   HSO4-          1.073e-008  5.326e-009    -7.970    -8.274    -0.304     41.85
-
-------------------------------Saturation indices-------------------------------
-
-	Phase               SI   log IAP   log K(298 K,   1 atm)
-
-	Anhydrite        -0.23     -4.45   -4.22  CaSO4
-	Aragonite        -0.19     -8.41   -8.22  CaCO3
-	Arcanite         -3.73     -5.51   -1.78  K2SO4
-	Bischofite       -4.60     -0.14    4.46  MgCl2:6H2O
-	Bloedite         -2.77     -5.11   -2.35  Na2Mg(SO4)2:4H2O
-	Brucite          -2.65    -13.53  -10.88  Mg(OH)2
-	Burkeite         -8.29     -9.06   -0.77  Na6CO3(SO4)2
-	Calcite           0.00     -8.41   -8.41  CaCO3
-	Carnallite       -5.52     -1.19    4.33  KMgCl3:6H2O
-	CO2(g)           -3.50     -4.96   -1.46  CO2	 Pressure   0.0 atm, phi 1.000.
-	Dolomite          1.57    -15.52  -17.08  CaMg(CO3)2
-	Epsomite         -1.73     -3.61   -1.88  MgSO4:7H2O
-	Gaylussite       -4.97    -14.39   -9.42  CaNa2(CO3)2:5H2O
-	Glaserite        -5.31     -9.11   -3.80  NaK3(SO4)2
-	Glauberite       -0.91     -6.15   -5.25  Na2Ca(SO4)2
-	Gypsum            0.00     -4.58   -4.58  CaSO4:2H2O
-	H2O(g)           -1.57     -0.06    1.50  H2O
-	Halite           -0.72      0.85    1.57  NaCl
-	Hexahydrite      -1.91     -3.54   -1.63  MgSO4:6H2O
-	Kainite          -4.21     -4.40   -0.19  KMgClSO4:3H2O
-	Kalicinite       -5.53    -15.58  -10.06  KHCO3
-	Kieserite        -3.10     -3.22   -0.12  MgSO4:H2O
-	Labile_S         -2.31     -7.98   -5.67  Na4Ca(SO4)3:2H2O
-	Leonhardite      -2.53     -3.41   -0.89  MgSO4:4H2O
-	Leonite          -4.94     -8.92   -3.98  K2Mg(SO4)2:4H2O
-	Magnesite         0.72     -7.11   -7.83  MgCO3
-	Mirabilite       -1.14     -2.35   -1.21  Na2SO4:10H2O
-	Misenite        -64.47    -75.27  -10.81  K8H6(SO4)7
-	Nahcolite        -2.94    -13.68  -10.74  NaHCO3
-	Natron           -5.48     -6.31   -0.82  Na2CO3:10H2O
-	Nesquehonite     -2.14     -7.30   -5.17  MgCO3:3H2O
-	Pentahydrite     -2.19     -3.48   -1.28  MgSO4:5H2O
-	Pirssonite       -4.96    -14.19   -9.23  Na2Ca(CO3)2:2H2O
-	Polyhalite       -3.95    -17.69  -13.74  K2MgCa2(SO4)4:2H2O
-	Portlandite      -9.63    -14.82   -5.19  Ca(OH)2
-	Schoenite        -4.72     -9.05   -4.33  K2Mg(SO4)2:6H2O
-	Sylvite          -1.95     -1.05    0.90  KCl
-	Syngenite        -2.57    -10.02   -7.45  K2Ca(SO4)2:H2O
-	Trona            -8.08    -19.47  -11.38  Na3H(CO3)2:2H2O
-
-
-Reaction step 9.
-
-Using solution 1.	Black Sea water
-Using pure phase assemblage 1.	
-Using reaction 1.	
-
-Reaction 1.	
-
-	 1.000e+000 moles of the following reaction have been added:
-
-	                 Relative
-	Reactant            moles
-
-	H2O                 -1.00000
-
-	                 Relative
-	Element             moles
-	H                   -2.00000
-	O                   -1.00000
-
--------------------------------Phase assemblage--------------------------------
-
-                                                      Moles in assemblage
-Phase               SI  log IAP  log K(T, P)   Initial       Final       Delta
-
-Anhydrite        -0.17    -4.40     -4.22   0.000e+000           0  0.000e+000
-Bischofite       -4.07     0.39      4.46   0.000e+000           0  0.000e+000
-CO2(g)           -3.50    -4.96     -1.46   1.000e+001  1.000e+001  4.598e-006
-Calcite           0.00    -8.41     -8.41   4.082e-004  4.086e-004  3.617e-007
-Carnallite       -4.72    -0.39      4.33   0.000e+000           0  0.000e+000
-Epsomite         -1.56    -3.44     -1.88   0.000e+000           0  0.000e+000
-Glauberite       -0.53    -5.78     -5.25   0.000e+000           0  0.000e+000
-Gypsum           -0.00    -4.58     -4.58   3.361e-003  4.268e-003  9.065e-004
-Halite           -0.39     1.18      1.57   0.000e+000           0  0.000e+000
-Hexahydrite      -1.72    -3.35     -1.63   0.000e+000           0  0.000e+000
-Kieserite        -2.78    -2.90     -0.12   0.000e+000           0  0.000e+000
-Polyhalite       -3.34   -17.09    -13.74   0.000e+000           0  0.000e+000
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	Br               6.984e-003  4.401e-004
-	C                6.086e-004  3.835e-005
-	Ca               1.849e-002  1.165e-003
-	Cl               4.650e+000  2.930e-001
-	K                7.870e-002  4.960e-003
-	Mg               4.454e-001  2.807e-002
-	Na               4.036e+000  2.544e-001
-	S                1.746e-001  1.100e-002
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   7.441      Charge balance
-                                       pe  =   4.000      Adjusted to redox equilibrium
-       Specific Conductance (uS/cm, 25 oC) = 360816
-                          Density (g/cm3)  =   1.17346
-                               Volume (L)  =   0.06986
-                        Activity of water  =   0.812
-                           Ionic strength  =  5.663e+000
-                       Mass of water (kg)  =  6.302e-002
-                 Total alkalinity (eq/kg)  =  8.125e-004
-                       Total CO2 (mol/kg)  =  6.086e-004
-                      Temperature (deg C)  =  25.00
-                  Electrical balance (eq)  =  2.250e-003
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.36
-                               Iterations  =  20
-                         Gamma iterations  =   6
-                      Osmotic coefficient  =   1.23104
-                         Density of water  =   0.99706
-                                  Total H  = 6.996171e+000
-                                  Total O  = 3.542201e+000
-
-----------------------------Distribution of species----------------------------
-
-                                                    MacInnes  MacInnes
-                                MacInnes       Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
-
-   OH-            9.202e-007  2.256e-007    -6.036    -6.647    -0.611      3.47
-   H+             8.191e-009  3.624e-008    -8.087    -7.441     0.646      0.00
-   H2O            5.551e+001  8.116e-001     1.744    -0.091     0.000     18.07
-Br           6.984e-003
-   Br-            6.984e-003  5.501e-003    -2.156    -2.260    -0.104     27.02
-C(4)         6.086e-004
-   HCO3-          4.476e-004  1.118e-004    -3.349    -3.952    -0.602     36.97
-   MgCO3          1.296e-004  1.296e-004    -3.887    -3.887     0.000    -17.09
-   CO3-2          2.663e-005  1.413e-007    -4.575    -6.850    -2.275      8.28
-   CO2            4.728e-006  1.096e-005    -5.325    -4.960     0.365     30.26
-Ca           1.849e-002
-   Ca+2           1.849e-002  2.778e-002    -1.733    -1.556     0.177    -14.41
-Cl           4.650e+000
-   Cl-            4.650e+000  2.806e+000     0.667     0.448    -0.219     20.04
-K            7.870e-002
-   K+             7.870e-002  5.905e-002    -1.104    -1.229    -0.125     11.98
-Mg           4.454e-001
-   Mg+2           4.452e-001  1.083e+000    -0.351     0.035     0.386    -17.92
-   MgCO3          1.296e-004  1.296e-004    -3.887    -3.887     0.000    -17.09
-   MgOH+          5.153e-005  3.764e-005    -4.288    -4.424    -0.136     (0)  
-Na           4.036e+000
-   Na+            4.036e+000  5.415e+000     0.606     0.734     0.128      1.32
-S(6)         1.746e-001
-   SO4-2          1.746e-001  1.436e-003    -0.758    -2.843    -2.085     26.51
-   HSO4-          1.061e-008  4.957e-009    -7.974    -8.305    -0.330     42.00
-
-------------------------------Saturation indices-------------------------------
-
-	Phase               SI   log IAP   log K(298 K,   1 atm)
-
-	Anhydrite        -0.17     -4.40   -4.22  CaSO4
-	Aragonite        -0.19     -8.41   -8.22  CaCO3
-	Arcanite         -3.52     -5.30   -1.78  K2SO4
-	Bischofite       -4.07      0.39    4.46  MgCl2:6H2O
-	Bloedite         -2.20     -4.55   -2.35  Na2Mg(SO4)2:4H2O
-	Brucite          -2.38    -13.26  -10.88  Mg(OH)2
-	Burkeite         -7.36     -8.13   -0.77  Na6CO3(SO4)2
-	Calcite           0.00     -8.41   -8.41  CaCO3
-	Carnallite       -4.72     -0.39    4.33  KMgCl3:6H2O
-	CO2(g)           -3.50     -4.96   -1.46  CO2	 Pressure   0.0 atm, phi 1.000.
-	Dolomite          1.86    -15.22  -17.08  CaMg(CO3)2
-	Epsomite         -1.56     -3.44   -1.88  MgSO4:7H2O
-	Gaylussite       -4.82    -14.24   -9.42  CaNa2(CO3)2:5H2O
-	Glaserite        -4.84     -8.64   -3.80  NaK3(SO4)2
-	Glauberite       -0.53     -5.78   -5.25  Na2Ca(SO4)2
-	Gypsum           -0.00     -4.58   -4.58  CaSO4:2H2O
-	H2O(g)           -1.59     -0.09    1.50  H2O
-	Halite           -0.39      1.18    1.57  NaCl
-	Hexahydrite      -1.72     -3.35   -1.63  MgSO4:6H2O
-	Kainite          -3.67     -3.86   -0.19  KMgClSO4:3H2O
-	Kalicinite       -5.46    -15.52  -10.06  KHCO3
-	Kieserite        -2.78     -2.90   -0.12  MgSO4:H2O
-	Labile_S         -1.66     -7.33   -5.67  Na4Ca(SO4)3:2H2O
-	Leonhardite      -2.28     -3.17   -0.89  MgSO4:4H2O
-	Leonite          -4.49     -8.47   -3.98  K2Mg(SO4)2:4H2O
-	Magnesite         1.02     -6.82   -7.83  MgCO3
-	Mirabilite       -1.07     -2.28   -1.21  Na2SO4:10H2O
-	Misenite        -63.57    -74.38  -10.81  K8H6(SO4)7
-	Nahcolite        -2.82    -13.56  -10.74  NaHCO3
-	Natron           -5.46     -6.29   -0.82  Na2CO3:10H2O
-	Nesquehonite     -1.92     -7.09   -5.17  MgCO3:3H2O
-	Pentahydrite     -1.98     -3.26   -1.28  MgSO4:5H2O
-	Pirssonite       -4.74    -13.97   -9.23  Na2Ca(CO3)2:2H2O
-	Polyhalite       -3.34    -17.09  -13.74  K2MgCa2(SO4)4:2H2O
-	Portlandite      -9.66    -14.85   -5.19  Ca(OH)2
-	Schoenite        -4.32     -8.65   -4.33  K2Mg(SO4)2:6H2O
-	Sylvite          -1.68     -0.78    0.90  KCl
-	Syngenite        -2.34     -9.79   -7.45  K2Ca(SO4)2:H2O
-	Trona            -7.74    -19.12  -11.38  Na3H(CO3)2:2H2O
-
-
-Reaction step 10.
-
-Using solution 1.	Black Sea water
-Using pure phase assemblage 1.	
-Using reaction 1.	
-
-Reaction 1.	
-
-	 1.000e+000 moles of the following reaction have been added:
-
-	                 Relative
-	Reactant            moles
-
-	H2O                 -1.00000
-
-	                 Relative
-	Element             moles
-	H                   -2.00000
-	O                   -1.00000
-
--------------------------------Phase assemblage--------------------------------
-
-                                                      Moles in assemblage
-Phase               SI  log IAP  log K(T, P)   Initial       Final       Delta
-
-Anhydrite        -0.09    -4.32     -4.22   0.000e+000           0  0.000e+000
-Bischofite       -3.42     1.03      4.46   0.000e+000           0  0.000e+000
-CO2(g)           -3.50    -4.96     -1.46   1.000e+001  1.000e+001  5.362e-006
-Calcite           0.00    -8.41     -8.41   4.086e-004  4.004e-004 -8.136e-006
-Carnallite       -3.74     0.59      4.33   0.000e+000           0  0.000e+000
-Epsomite         -1.31    -3.19     -1.88   0.000e+000           0  0.000e+000
-Glauberite       -0.02    -5.27     -5.25   0.000e+000           0  0.000e+000
-Gypsum            0.00    -4.58     -4.58   4.268e-003  4.966e-003  6.990e-004
-Halite            0.00     1.57      1.57   0.000e+000  2.327e-002  2.327e-002
-Hexahydrite      -1.42    -3.06     -1.63   0.000e+000           0  0.000e+000
-Kieserite        -2.28    -2.40     -0.12   0.000e+000           0  0.000e+000
-Polyhalite       -2.40   -16.14    -13.74   0.000e+000           0  0.000e+000
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	Br               9.785e-003  4.401e-004
-	C                9.143e-004  4.113e-005
-	Ca               1.054e-002  4.743e-004
-	Cl               5.998e+000  2.698e-001
-	K                1.103e-001  4.960e-003
-	Mg               6.241e-001  2.807e-002
-	Na               5.138e+000  2.311e-001
-	S                2.291e-001  1.030e-002
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   7.384      Charge balance
-                                       pe  =   4.000      Adjusted to redox equilibrium
-       Specific Conductance (uS/cm, 25 oC) = 467460
-                          Density (g/cm3)  =   1.21428
-                               Volume (L)  =   0.05142
-                        Activity of water  =   0.741
-                           Ionic strength  =  7.354e+000
-                       Mass of water (kg)  =  4.498e-002
-                 Total alkalinity (eq/kg)  =  1.500e-003
-                       Total CO2 (mol/kg)  =  9.143e-004
-                      Temperature (deg C)  =  25.00
-                  Electrical balance (eq)  =  2.250e-003
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.39
-                               Iterations  =  20
-                         Gamma iterations  =   6
-                      Osmotic coefficient  =   1.37578
-                         Density of water  =   0.99706
-                                  Total H  = 4.993375e+000
-                                  Total O  = 2.538021e+000
-
-----------------------------Distribution of species----------------------------
-
-                                                    MacInnes  MacInnes
-                                MacInnes       Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
-
-   OH-            9.013e-007  1.806e-007    -6.045    -6.743    -0.698      5.32
-   H+             4.812e-009  4.131e-008    -8.318    -7.384     0.934      0.00
-   H2O            5.551e+001  7.405e-001     1.744    -0.130     0.000     18.07
-Br           9.785e-003
-   Br-            9.785e-003  8.930e-003    -2.009    -2.049    -0.040     27.34
-C(4)         9.143e-004
-   HCO3-          5.083e-004  8.949e-005    -3.294    -4.048    -0.754     40.28
-   MgCO3          3.704e-004  3.704e-004    -3.431    -3.431     0.000    -17.09
-   CO3-2          3.187e-005  9.918e-008    -4.497    -7.004    -2.507     10.45
-   CO2            3.709e-006  1.096e-005    -5.431    -4.960     0.471     30.26
-Ca           1.054e-002
-   Ca+2           1.054e-002  3.957e-002    -1.977    -1.403     0.574    -13.75
-Cl           5.998e+000
-   Cl-            5.998e+000  3.852e+000     0.778     0.586    -0.192     20.28
-K            1.103e-001
-   K+             1.103e-001  9.444e-002    -0.958    -1.025    -0.067     12.72
-Mg           6.241e-001
-   Mg+2           6.235e-001  4.407e+000    -0.205     0.644     0.849    -17.19
-   MgCO3          3.704e-004  3.704e-004    -3.431    -3.431     0.000    -17.09
-   MgOH+          1.864e-004  1.226e-004    -3.730    -3.911    -0.182     (0)  
-Na           5.138e+000
-   Na+            5.138e+000  9.646e+000     0.711     0.984     0.274      1.80
-S(6)         2.291e-001
-   SO4-2          2.291e-001  1.211e-003    -0.640    -2.917    -2.277     28.20
-   HSO4-          1.093e-008  4.766e-009    -7.961    -8.322    -0.360     42.17
-
-------------------------------Saturation indices-------------------------------
-
-	Phase               SI   log IAP   log K(298 K,   1 atm)
-
-	Anhydrite        -0.09     -4.32   -4.22  CaSO4
-	Aragonite        -0.19     -8.41   -8.22  CaCO3
-	Arcanite         -3.19     -4.97   -1.78  K2SO4
-	Bischofite       -3.42      1.03    4.46  MgCl2:6H2O
-	Bloedite         -1.40     -3.74   -2.35  Na2Mg(SO4)2:4H2O
-	Brucite          -1.96    -12.84  -10.88  Mg(OH)2
-	Burkeite         -6.16     -6.93   -0.77  Na6CO3(SO4)2
-	Calcite           0.00     -8.41   -8.41  CaCO3
-	Carnallite       -3.74      0.59    4.33  KMgCl3:6H2O
-	CO2(g)           -3.50     -4.96   -1.46  CO2	 Pressure   0.0 atm, phi 1.000.
-	Dolomite          2.32    -14.77  -17.08  CaMg(CO3)2
-	Epsomite         -1.31     -3.19   -1.88  MgSO4:7H2O
-	Gaylussite       -4.67    -14.09   -9.42  CaNa2(CO3)2:5H2O
-	Glaserite        -4.12     -7.92   -3.80  NaK3(SO4)2
-	Glauberite       -0.02     -5.27   -5.25  Na2Ca(SO4)2
-	Gypsum            0.00     -4.58   -4.58  CaSO4:2H2O
-	H2O(g)           -1.63     -0.13    1.50  H2O
-	Halite            0.00      1.57    1.57  NaCl
-	Hexahydrite      -1.42     -3.06   -1.63  MgSO4:6H2O
-	Kainite          -2.91     -3.10   -0.19  KMgClSO4:3H2O
-	Kalicinite       -5.35    -15.41  -10.06  KHCO3
-	Kieserite        -2.28     -2.40   -0.12  MgSO4:H2O
-	Labile_S         -0.80     -6.48   -5.67  Na4Ca(SO4)3:2H2O
-	Leonhardite      -1.91     -2.79   -0.89  MgSO4:4H2O
-	Leonite          -3.78     -7.76   -3.98  K2Mg(SO4)2:4H2O
-	Magnesite         1.47     -6.36   -7.83  MgCO3
-	Mirabilite       -1.04     -2.25   -1.21  Na2SO4:10H2O
-	Misenite        -62.11    -72.92  -10.81  K8H6(SO4)7
-	Nahcolite        -2.66    -13.40  -10.74  NaHCO3
-	Natron           -5.51     -6.34   -0.82  Na2CO3:10H2O
-	Nesquehonite     -1.58     -6.75   -5.17  MgCO3:3H2O
-	Pentahydrite     -1.64     -2.93   -1.28  MgSO4:5H2O
-	Pirssonite       -4.47    -13.70   -9.23  Na2Ca(CO3)2:2H2O
-	Polyhalite       -2.40    -16.14  -13.74  K2MgCa2(SO4)4:2H2O
-	Portlandite      -9.70    -14.89   -5.19  Ca(OH)2
-	Schoenite        -3.69     -8.02   -4.33  K2Mg(SO4)2:6H2O
-	Sylvite          -1.34     -0.44    0.90  KCl
-	Syngenite        -1.97     -9.42   -7.45  K2Ca(SO4)2:H2O
-	Trona            -7.31    -18.70  -11.38  Na3H(CO3)2:2H2O
-
-
-Reaction step 11.
-
-Using solution 1.	Black Sea water
-Using pure phase assemblage 1.	
-Using reaction 1.	
-
-Reaction 1.	
-
-	 1.000e+000 moles of the following reaction have been added:
-
-	                 Relative
-	Reactant            moles
-
-	H2O                 -1.00000
-
-	                 Relative
-	Element             moles
-	H                   -2.00000
-	O                   -1.00000
-
--------------------------------Phase assemblage--------------------------------
-
-                                                      Moles in assemblage
-Phase               SI  log IAP  log K(T, P)   Initial       Final       Delta
-
-Anhydrite        -0.08    -4.31     -4.22   0.000e+000           0  0.000e+000
-Bischofite       -3.11     1.34      4.46   0.000e+000           0  0.000e+000
-CO2(g)           -3.50    -4.96     -1.46   1.000e+001  1.000e+001  4.270e-006
-Calcite           0.00    -8.41     -8.41   4.004e-004  3.970e-004 -3.400e-006
-Carnallite       -3.17     1.16      4.33   0.000e+000           0  0.000e+000
-Epsomite         -0.99    -2.87     -1.88   0.000e+000           0  0.000e+000
-Glauberite       -0.00    -5.25     -5.25   0.000e+000  2.034e-003  2.034e-003
-Gypsum            0.00    -4.58     -4.58   4.966e-003  3.182e-003 -1.784e-003
-Halite            0.00     1.57      1.57   2.327e-002  1.303e-001  1.071e-001
-Hexahydrite      -1.10    -2.73     -1.63   0.000e+000           0  0.000e+000
-Kieserite        -1.93    -2.05     -0.12   0.000e+000           0  0.000e+000
-Polyhalite       -1.50   -15.25    -13.74   0.000e+000           0  0.000e+000
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	Br               1.628e-002  4.401e-004
-	C                1.489e-003  4.026e-005
-	Ca               8.447e-003  2.283e-004
-	Cl               6.020e+000  1.627e-001
-	K                1.835e-001  4.960e-003
-	Mg               1.039e+000  2.807e-002
-	Na               4.438e+000  1.200e-001
-	S                2.968e-001  8.022e-003
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   7.400      Charge balance
-                                       pe  =   4.000      Adjusted to redox equilibrium
-       Specific Conductance (uS/cm, 25 oC) = 485121
-                          Density (g/cm3)  =   1.22168
-                               Volume (L)  =   0.03091
-                        Activity of water  =   0.731
-                           Ionic strength  =  8.015e+000
-                       Mass of water (kg)  =  2.703e-002
-                 Total alkalinity (eq/kg)  =  2.748e-003
-                       Total CO2 (mol/kg)  =  1.489e-003
-                      Temperature (deg C)  =  25.00
-                  Electrical balance (eq)  =  2.250e-003
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.62
-                               Iterations  =  22
-                         Gamma iterations  =   6
-                      Osmotic coefficient  =   1.45089
-                         Density of water  =   0.99706
-                                  Total H  = 3.000512e+000
-                                  Total O  = 1.532459e+000
-
-----------------------------Distribution of species----------------------------
-
-                                                    MacInnes  MacInnes
-                                MacInnes       Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
-
-   OH-            1.275e-006  1.848e-007    -5.895    -6.733    -0.839      6.02
-   H+             4.083e-009  3.983e-008    -8.389    -7.400     0.989      0.00
-   H2O            5.551e+001  7.307e-001     1.744    -0.136     0.000     18.07
-Br           1.628e-002
-   Br-            1.628e-002  1.609e-002    -1.788    -1.794    -0.005     27.45
-C(4)         1.489e-003
-   MgCO3          8.205e-004  8.205e-004    -3.086    -3.086     0.000    -17.09
-   HCO3-          5.998e-004  9.159e-005    -3.222    -4.038    -0.816     41.55
-   CO3-2          6.550e-005  1.053e-007    -4.184    -6.978    -2.794     11.26
-   CO2            3.528e-006  1.096e-005    -5.453    -4.960     0.492     30.26
-Ca           8.447e-003
-   Ca+2           8.447e-003  3.727e-002    -2.073    -1.429     0.645    -13.51
-Cl           6.020e+000
-   Cl-            6.020e+000  3.970e+000     0.780     0.599    -0.181     20.37
-K            1.835e-001
-   K+             1.835e-001  1.655e-001    -0.736    -0.781    -0.045     13.00
-Mg           1.039e+000
-   Mg+2           1.037e+000  9.196e+000     0.016     0.964     0.948    -16.90
-   MgCO3          8.205e-004  8.205e-004    -3.086    -3.086     0.000    -17.09
-   MgOH+          3.749e-004  2.619e-004    -3.426    -3.582    -0.156     (0)  
-Na           4.438e+000
-   Na+            4.438e+000  9.358e+000     0.647     0.971     0.324      1.97
-S(6)         2.968e-001
-   SO4-2          2.968e-001  1.320e-003    -0.528    -2.879    -2.352     28.81
-   HSO4-          9.651e-009  5.009e-009    -8.015    -8.300    -0.285     42.23
-
-------------------------------Saturation indices-------------------------------
-
-	Phase               SI   log IAP   log K(298 K,   1 atm)
-
-	Anhydrite        -0.08     -4.31   -4.22  CaSO4
-	Aragonite        -0.19     -8.41   -8.22  CaCO3
-	Arcanite         -2.67     -4.44   -1.78  K2SO4
-	Bischofite       -3.11      1.34    4.46  MgCl2:6H2O
-	Bloedite         -1.05     -3.40   -2.35  Na2Mg(SO4)2:4H2O
-	Brucite          -1.62    -12.50  -10.88  Mg(OH)2
-	Burkeite         -6.14     -6.91   -0.77  Na6CO3(SO4)2
-	Calcite           0.00     -8.41   -8.41  CaCO3
-	Carnallite       -3.17      1.16    4.33  KMgCl3:6H2O
-	CO2(g)           -3.50     -4.96   -1.46  CO2	 Pressure   0.0 atm, phi 1.000.
-	Dolomite          2.66    -14.42  -17.08  CaMg(CO3)2
-	Epsomite         -0.99     -2.87   -1.88  MgSO4:7H2O
-	Gaylussite       -4.70    -14.12   -9.42  CaNa2(CO3)2:5H2O
-	Glaserite        -3.33     -7.13   -3.80  NaK3(SO4)2
-	Glauberite       -0.00     -5.25   -5.25  Na2Ca(SO4)2
-	Gypsum            0.00     -4.58   -4.58  CaSO4:2H2O
-	H2O(g)           -1.64     -0.14    1.50  H2O
-	Halite            0.00      1.57    1.57  NaCl
-	Hexahydrite      -1.10     -2.73   -1.63  MgSO4:6H2O
-	Kainite          -2.31     -2.51   -0.19  KMgClSO4:3H2O
-	Kalicinite       -5.10    -15.16  -10.06  KHCO3
-	Kieserite        -1.93     -2.05   -0.12  MgSO4:H2O
-	Labile_S         -0.78     -6.45   -5.67  Na4Ca(SO4)3:2H2O
-	Leonhardite      -1.57     -2.46   -0.89  MgSO4:4H2O
-	Leonite          -2.92     -6.90   -3.98  K2Mg(SO4)2:4H2O
-	Magnesite         1.82     -6.01   -7.83  MgCO3
-	Mirabilite       -1.09     -2.30   -1.21  Na2SO4:10H2O
-	Misenite        -60.00    -70.80  -10.81  K8H6(SO4)7
-	Nahcolite        -2.66    -13.41  -10.74  NaHCO3
-	Natron           -5.57     -6.40   -0.82  Na2CO3:10H2O
-	Nesquehonite     -1.26     -6.42   -5.17  MgCO3:3H2O
-	Pentahydrite     -1.31     -2.60   -1.28  MgSO4:5H2O
-	Pirssonite       -4.48    -13.71   -9.23  Na2Ca(CO3)2:2H2O
-	Polyhalite       -1.50    -15.25  -13.74  K2MgCa2(SO4)4:2H2O
-	Portlandite      -9.71    -14.90   -5.19  Ca(OH)2
-	Schoenite        -2.85     -7.17   -4.33  K2Mg(SO4)2:6H2O
-	Sylvite          -1.08     -0.18    0.90  KCl
-	Syngenite        -1.44     -8.89   -7.45  K2Ca(SO4)2:H2O
-	Trona            -7.33    -18.71  -11.38  Na3H(CO3)2:2H2O
-
-
-Reaction step 12.
-
-Using solution 1.	Black Sea water
-Using pure phase assemblage 1.	
-Using reaction 1.	
-
-Reaction 1.	
-
-	 2.500e-001 moles of the following reaction have been added:
-
-	                 Relative
-	Reactant            moles
-
-	H2O                 -1.00000
-
-	                 Relative
-	Element             moles
-	H                   -2.00000
-	O                   -1.00000
-
--------------------------------Phase assemblage--------------------------------
-
-                                                      Moles in assemblage
-Phase               SI  log IAP  log K(T, P)   Initial       Final       Delta
-
-Anhydrite        -0.08    -4.30     -4.22   0.000e+000           0  0.000e+000
-Bischofite       -2.98     1.47      4.46   0.000e+000           0  0.000e+000
-CO2(g)           -3.50    -4.96     -1.46   1.000e+001  1.000e+001  1.288e-006
-Calcite           0.00    -8.41     -8.41   3.970e-004  3.941e-004 -2.972e-006
-Carnallite       -2.94     1.39      4.33   0.000e+000           0  0.000e+000
-Epsomite         -0.87    -2.75     -1.88   0.000e+000           0  0.000e+000
-Glauberite       -0.00    -5.25     -5.25   2.034e-003  2.551e-003  5.174e-004
-Gypsum           -0.00    -4.58     -4.58   3.182e-003  2.724e-003 -4.587e-004
-Halite            0.00     1.57      1.57   1.303e-001  1.569e-001  2.656e-002
-Hexahydrite      -0.98    -2.61     -1.63   0.000e+000           0  0.000e+000
-Kieserite        -1.79    -1.91     -0.12   0.000e+000           0  0.000e+000
-Polyhalite       -1.16   -14.91    -13.74   0.000e+000           0  0.000e+000
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	Br               1.953e-002  4.401e-004
-	C                1.861e-003  4.194e-005
-	Ca               7.656e-003  1.726e-004
-	Cl               6.040e+000  1.362e-001
-	K                2.200e-001  4.960e-003
-	Mg               1.245e+000  2.807e-002
-	Na               4.098e+000  9.237e-002
-	S                3.303e-001  7.445e-003
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   7.402      Charge balance
-                                       pe  =   4.000      Adjusted to redox equilibrium
-       Specific Conductance (uS/cm, 25 oC) = 495832
-                          Density (g/cm3)  =   1.22557
-                               Volume (L)  =   0.02579
-                        Activity of water  =   0.725
-                           Ionic strength  =  8.353e+000
-                       Mass of water (kg)  =  2.254e-002
-                 Total alkalinity (eq/kg)  =  3.559e-003
-                       Total CO2 (mol/kg)  =  1.861e-003
-                      Temperature (deg C)  =  25.00
-                  Electrical balance (eq)  =  2.250e-003
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.74
-                               Iterations  =  21
-                         Gamma iterations  =   6
-                      Osmotic coefficient  =   1.49143
-                         Density of water  =   0.99706
-                                  Total H  = 2.502346e+000
-                                  Total O  = 1.281079e+000
-
-----------------------------Distribution of species----------------------------
-
-                                                    MacInnes  MacInnes
-                                MacInnes       Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
-
-   OH-            1.493e-006  1.845e-007    -5.826    -6.734    -0.908      6.39
-   H+             3.776e-009  3.960e-008    -8.423    -7.402     1.021      0.00
-   H2O            5.551e+001  7.251e-001     1.744    -0.140     0.000     18.07
-Br           1.953e-002
-   Br-            1.953e-002  2.005e-002    -1.709    -1.698     0.011     27.51
-C(4)         1.861e-003
-   MgCO3          1.120e-003  1.120e-003    -2.951    -2.951     0.000    -17.09
-   HCO3-          6.470e-004  9.142e-005    -3.189    -4.039    -0.850     42.20
-   CO3-2          9.058e-005  1.057e-007    -4.043    -6.976    -2.933     11.66
-   CO2            3.434e-006  1.096e-005    -5.464    -4.960     0.504     30.26
-Ca           7.656e-003
-   Ca+2           7.656e-003  3.713e-002    -2.116    -1.430     0.686    -13.38
-Cl           6.040e+000
-   Cl-            6.040e+000  4.039e+000     0.781     0.606    -0.175     20.41
-K            2.200e-001
-   K+             2.200e-001  2.043e-001    -0.657    -0.690    -0.032     13.15
-Mg           1.245e+000
-   Mg+2           1.244e+000  1.250e+001     0.095     1.097     1.002    -16.76
-   MgCO3          1.120e-003  1.120e-003    -2.951    -2.951     0.000    -17.09
-   MgOH+          4.900e-004  3.553e-004    -3.310    -3.449    -0.140     (0)  
-Na           4.098e+000
-   Na+            4.098e+000  9.198e+000     0.613     0.964     0.351      2.06
-S(6)         3.303e-001
-   SO4-2          3.303e-001  1.346e-003    -0.481    -2.871    -2.390     29.11
-   HSO4-          8.990e-009  5.077e-009    -8.046    -8.294    -0.248     42.25
-
-------------------------------Saturation indices-------------------------------
-
-	Phase               SI   log IAP   log K(298 K,   1 atm)
-
-	Anhydrite        -0.08     -4.30   -4.22  CaSO4
-	Aragonite        -0.19     -8.41   -8.22  CaCO3
-	Arcanite         -2.47     -4.25   -1.78  K2SO4
-	Bischofite       -2.98      1.47    4.46  MgCl2:6H2O
-	Bloedite         -0.93     -3.28   -2.35  Na2Mg(SO4)2:4H2O
-	Brucite          -1.49    -12.37  -10.88  Mg(OH)2
-	Burkeite         -6.16     -6.94   -0.77  Na6CO3(SO4)2
-	Calcite           0.00     -8.41   -8.41  CaCO3
-	Carnallite       -2.94      1.39    4.33  KMgCl3:6H2O
-	CO2(g)           -3.50     -4.96   -1.46  CO2	 Pressure   0.0 atm, phi 1.000.
-	Dolomite          2.80    -14.29  -17.08  CaMg(CO3)2
-	Epsomite         -0.87     -2.75   -1.88  MgSO4:7H2O
-	Gaylussite       -4.73    -14.15   -9.42  CaNa2(CO3)2:5H2O
-	Glaserite        -3.04     -6.85   -3.80  NaK3(SO4)2
-	Glauberite       -0.00     -5.25   -5.25  Na2Ca(SO4)2
-	Gypsum           -0.00     -4.58   -4.58  CaSO4:2H2O
-	H2O(g)           -1.64     -0.14    1.50  H2O
-	Halite            0.00      1.57    1.57  NaCl
-	Hexahydrite      -0.98     -2.61   -1.63  MgSO4:6H2O
-	Kainite          -2.08     -2.28   -0.19  KMgClSO4:3H2O
-	Kalicinite       -5.01    -15.07  -10.06  KHCO3
-	Kieserite        -1.79     -1.91   -0.12  MgSO4:H2O
-	Labile_S         -0.80     -6.47   -5.67  Na4Ca(SO4)3:2H2O
-	Leonhardite      -1.45     -2.33   -0.89  MgSO4:4H2O
-	Leonite          -2.60     -6.58   -3.98  K2Mg(SO4)2:4H2O
-	Magnesite         1.95     -5.88   -7.83  MgCO3
-	Mirabilite       -1.13     -2.34   -1.21  Na2SO4:10H2O
-	Misenite        -59.22    -70.03  -10.81  K8H6(SO4)7
-	Nahcolite        -2.67    -13.41  -10.74  NaHCO3
-	Natron           -5.62     -6.44   -0.82  Na2CO3:10H2O
-	Nesquehonite     -1.13     -6.30   -5.17  MgCO3:3H2O
-	Pentahydrite     -1.19     -2.47   -1.28  MgSO4:5H2O
-	Pirssonite       -4.50    -13.73   -9.23  Na2Ca(CO3)2:2H2O
-	Polyhalite       -1.16    -14.91  -13.74  K2MgCa2(SO4)4:2H2O
-	Portlandite      -9.71    -14.90   -5.19  Ca(OH)2
-	Schoenite        -2.53     -6.86   -4.33  K2Mg(SO4)2:6H2O
-	Sylvite          -0.98     -0.08    0.90  KCl
-	Syngenite        -1.24     -8.69   -7.45  K2Ca(SO4)2:H2O
-	Trona            -7.36    -18.74  -11.38  Na3H(CO3)2:2H2O
-
-
-Reaction step 13.
-
-Using solution 1.	Black Sea water
-Using pure phase assemblage 1.	
-Using reaction 1.	
-
-Reaction 1.	
-
-	 2.500e-001 moles of the following reaction have been added:
-
-	                 Relative
-	Reactant            moles
-
-	H2O                 -1.00000
-
-	                 Relative
-	Element             moles
-	H                   -2.00000
-	O                   -1.00000
-
--------------------------------Phase assemblage--------------------------------
-
-                                                      Moles in assemblage
-Phase               SI  log IAP  log K(T, P)   Initial       Final       Delta
-
-Anhydrite        -0.07    -4.29     -4.22   0.000e+000           0  0.000e+000
-Bischofite       -2.81     1.65      4.46   0.000e+000           0  0.000e+000
-CO2(g)           -3.50    -4.96     -1.46   1.000e+001  1.000e+001  1.506e-006
-Calcite           0.00    -8.41     -8.41   3.941e-004  3.876e-004 -6.469e-006
-Carnallite       -2.64     1.69      4.33   0.000e+000           0  0.000e+000
-Epsomite         -0.71    -2.59     -1.88   0.000e+000           0  0.000e+000
-Glauberite        0.00    -5.24     -5.25   2.551e-003  2.909e-003  3.576e-004
-Gypsum            0.00    -4.58     -4.58   2.724e-003  2.427e-003 -2.966e-004
-Halite            0.00     1.57      1.57   1.569e-001  1.834e-001  2.651e-002
-Hexahydrite      -0.81    -2.45     -1.63   0.000e+000           0  0.000e+000
-Kieserite        -1.60    -1.72     -0.12   0.000e+000           0  0.000e+000
-Polyhalite       -0.71   -14.45    -13.74   0.000e+000           0  0.000e+000
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	Br               2.439e-002  4.401e-004
-	C                2.599e-003  4.690e-005
-	Ca               6.539e-003  1.180e-004
-	Cl               6.075e+000  1.096e-001
-	K                2.748e-001  4.960e-003
-	Mg               1.555e+000  2.807e-002
-	Na               3.609e+000  6.514e-002
-	S                3.893e-001  7.027e-003
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   7.406      Charge balance
-                                       pe  =   4.000      Adjusted to redox equilibrium
-       Specific Conductance (uS/cm, 25 oC) = 515133
-                          Density (g/cm3)  =   1.23221
-                               Volume (L)  =   0.02068
-                        Activity of water  =   0.716
-                           Ionic strength  =  8.890e+000
-                       Mass of water (kg)  =  1.805e-002
-                 Total alkalinity (eq/kg)  =  5.162e-003
-                       Total CO2 (mol/kg)  =  2.599e-003
-                      Temperature (deg C)  =  25.00
-                  Electrical balance (eq)  =  2.250e-003
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.90
-                               Iterations  =  24
-                         Gamma iterations  =   6
-                      Osmotic coefficient  =   1.55543
-                         Density of water  =   0.99706
-                                  Total H  = 2.003533e+000
-                                  Total O  = 1.030014e+000
-
-----------------------------Distribution of species----------------------------
-
-                                                    MacInnes  MacInnes
-                                MacInnes       Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
-
-   OH-            1.883e-006  1.836e-007    -5.725    -6.736    -1.011      6.96
-   H+             3.323e-009  3.927e-008    -8.479    -7.406     1.073      0.00
-   H2O            5.551e+001  7.157e-001     1.744    -0.145     0.000     18.07
-Br           2.439e-002
-   Br-            2.439e-002  2.652e-002    -1.613    -1.576     0.036     27.59
-C(4)         2.599e-003
-   MgCO3          1.718e-003  1.718e-003    -2.765    -2.765     0.000    -17.09
-   HCO3-          7.320e-004  9.100e-005    -3.135    -4.041    -0.905     43.24
-   CO3-2          1.452e-004  1.061e-007    -3.838    -6.974    -3.136     12.30
-   CO2            3.281e-006  1.096e-005    -5.484    -4.960     0.524     30.26
-Ca           6.539e-003
-   Ca+2           6.539e-003  3.698e-002    -2.185    -1.432     0.753    -13.18
-Cl           6.075e+000
-   Cl-            6.075e+000  4.154e+000     0.784     0.618    -0.165     20.47
-K            2.748e-001
-   K+             2.748e-001  2.671e-001    -0.561    -0.573    -0.012     13.38
-Mg           1.555e+000
-   Mg+2           1.553e+000  1.911e+001     0.191     1.281     1.090    -16.53
-   MgCO3          1.718e-003  1.718e-003    -2.765    -2.765     0.000    -17.09
-   MgOH+          7.008e-004  5.407e-004    -3.154    -3.267    -0.113     (0)  
-Na           3.609e+000
-   Na+            3.609e+000  8.943e+000     0.557     0.951     0.394      2.20
-S(6)         3.893e-001
-   SO4-2          3.893e-001  1.387e-003    -0.410    -2.858    -2.448     29.57
-   HSO4-          8.131e-009  5.188e-009    -8.090    -8.285    -0.195     42.29
-
-------------------------------Saturation indices-------------------------------
-
-	Phase               SI   log IAP   log K(298 K,   1 atm)
-
-	Anhydrite        -0.07     -4.29   -4.22  CaSO4
-	Aragonite        -0.19     -8.41   -8.22  CaCO3
-	Arcanite         -2.23     -4.00   -1.78  K2SO4
-	Bischofite       -2.81      1.65    4.46  MgCl2:6H2O
-	Bloedite         -0.77     -3.11   -2.35  Na2Mg(SO4)2:4H2O
-	Brucite          -1.31    -12.19  -10.88  Mg(OH)2
-	Burkeite         -6.21     -6.98   -0.77  Na6CO3(SO4)2
-	Calcite           0.00     -8.41   -8.41  CaCO3
-	Carnallite       -2.64      1.69    4.33  KMgCl3:6H2O
-	CO2(g)           -3.50     -4.96   -1.46  CO2	 Pressure   0.0 atm, phi 1.000.
-	Dolomite          2.98    -14.10  -17.08  CaMg(CO3)2
-	Epsomite         -0.71     -2.59   -1.88  MgSO4:7H2O
-	Gaylussite       -4.78    -14.20   -9.42  CaNa2(CO3)2:5H2O
-	Glaserite        -2.68     -6.48   -3.80  NaK3(SO4)2
-	Glauberite        0.00     -5.24   -5.25  Na2Ca(SO4)2
-	Gypsum            0.00     -4.58   -4.58  CaSO4:2H2O
-	H2O(g)           -1.65     -0.15    1.50  H2O
-	Halite            0.00      1.57    1.57  NaCl
-	Hexahydrite      -0.81     -2.45   -1.63  MgSO4:6H2O
-	Kainite          -1.77     -1.97   -0.19  KMgClSO4:3H2O
-	Kalicinite       -4.90    -14.95  -10.06  KHCO3
-	Kieserite        -1.60     -1.72   -0.12  MgSO4:H2O
-	Labile_S         -0.82     -6.49   -5.67  Na4Ca(SO4)3:2H2O
-	Leonhardite      -1.27     -2.16   -0.89  MgSO4:4H2O
-	Leonite          -2.18     -6.16   -3.98  K2Mg(SO4)2:4H2O
-	Magnesite         2.14     -5.69   -7.83  MgCO3
-	Mirabilite       -1.19     -2.41   -1.21  Na2SO4:10H2O
-	Misenite        -58.22    -69.03  -10.81  K8H6(SO4)7
-	Nahcolite        -2.69    -13.43  -10.74  NaHCO3
-	Natron           -5.70     -6.52   -0.82  Na2CO3:10H2O
-	Nesquehonite     -0.96     -6.13   -5.17  MgCO3:3H2O
-	Pentahydrite     -1.02     -2.30   -1.28  MgSO4:5H2O
-	Pirssonite       -4.53    -13.77   -9.23  Na2Ca(CO3)2:2H2O
-	Polyhalite       -0.71    -14.45  -13.74  K2MgCa2(SO4)4:2H2O
-	Portlandite      -9.71    -14.90   -5.19  Ca(OH)2
-	Schoenite        -2.12     -6.45   -4.33  K2Mg(SO4)2:6H2O
-	Sylvite          -0.85      0.05    0.90  KCl
-	Syngenite        -0.99     -8.44   -7.45  K2Ca(SO4)2:H2O
-	Trona            -7.41    -18.79  -11.38  Na3H(CO3)2:2H2O
-
-
-Reaction step 14.
-
-Using solution 1.	Black Sea water
-Using pure phase assemblage 1.	
-Using reaction 1.	
-
-Reaction 1.	
-
-	 1.760e-001 moles of the following reaction have been added:
-
-	                 Relative
-	Reactant            moles
-
-	H2O                 -1.00000
-
-	                 Relative
-	Element             moles
-	H                   -2.00000
-	O                   -1.00000
-
--------------------------------Phase assemblage--------------------------------
-
-                                                      Moles in assemblage
-Phase               SI  log IAP  log K(T, P)   Initial       Final       Delta
-
-Anhydrite        -0.05    -4.28     -4.22   0.000e+000           0  0.000e+000
-Bischofite       -2.64     1.82      4.46   0.000e+000           0  0.000e+000
-CO2(g)           -3.50    -4.96     -1.46   1.000e+001  1.000e+001  1.362e-006
-Calcite           0.00    -8.41     -8.41   3.876e-004  3.777e-004 -9.938e-006
-Carnallite       -2.35     1.98      4.33   0.000e+000           0  0.000e+000
-Epsomite         -0.56    -2.44     -1.88   0.000e+000           0  0.000e+000
-Glauberite        0.00    -5.25     -5.25   2.909e-003  2.946e-003  3.731e-005
-Gypsum            0.00    -4.58     -4.58   2.427e-003  2.437e-003  9.592e-006
-Halite            0.00     1.57      1.57   1.834e-001  2.020e-001  1.864e-002
-Hexahydrite      -0.66    -2.29     -1.63   0.000e+000           0  0.000e+000
-Kieserite        -1.41    -1.53     -0.12   0.000e+000           0  0.000e+000
-Polyhalite       -0.27   -14.01    -13.74   0.000e+000           0  0.000e+000
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	Br               2.959e-002  4.401e-004
-	C                3.729e-003  5.548e-005
-	Ca               5.448e-003  8.105e-005
-	Cl               6.117e+000  9.100e-002
-	K                3.334e-001  4.960e-003
-	Mg               1.887e+000  2.807e-002
-	Na               3.121e+000  4.643e-002
-	S                4.667e-001  6.943e-003
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   7.410      Charge balance
-                                       pe  =   4.000      Adjusted to redox equilibrium
-       Specific Conductance (uS/cm, 25 oC) = 539390
-                          Density (g/cm3)  =   1.24052
-                               Volume (L)  =   0.01709
-                        Activity of water  =   0.704
-                           Ionic strength  =  9.513e+000
-                       Mass of water (kg)  =  1.488e-002
-                 Total alkalinity (eq/kg)  =  7.598e-003
-                       Total CO2 (mol/kg)  =  3.729e-003
-                      Temperature (deg C)  =  25.00
-                  Electrical balance (eq)  =  2.250e-003
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   1.06
-                               Iterations  =  22
-                         Gamma iterations  =   6
-                      Osmotic coefficient  =   1.62789
-                         Density of water  =   0.99706
-                                  Total H  = 1.651494e+000
-                                  Total O  = 8.536850e-001
-
-----------------------------Distribution of species----------------------------
-
-                                                    MacInnes  MacInnes
-                                MacInnes       Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
-
-   OH-            2.395e-006  1.822e-007    -5.621    -6.739    -1.119      7.62
-   H+             2.854e-009  3.893e-008    -8.545    -7.410     1.135      0.00
-   H2O            5.551e+001  7.041e-001     1.744    -0.152     0.000     18.07
-Br           2.959e-002
-   Br-            2.959e-002  3.424e-002    -1.529    -1.465     0.063     27.69
-C(4)         3.729e-003
-   MgCO3          2.642e-003  2.642e-003    -2.578    -2.578     0.000    -17.09
-   HCO3-          8.487e-004  9.030e-005    -3.071    -4.044    -0.973     44.43
-   CO3-2          2.356e-004  1.062e-007    -3.628    -6.974    -3.346     13.03
-   CO2            3.098e-006  1.096e-005    -5.509    -4.960     0.549     30.26
-Ca           5.448e-003
-   Ca+2           5.448e-003  3.695e-002    -2.264    -1.432     0.831    -12.94
-Cl           6.117e+000
-   Cl-            6.117e+000  4.294e+000     0.787     0.633    -0.154     20.54
-K            3.334e-001
-   K+             3.334e-001  3.410e-001    -0.477    -0.467     0.010     13.65
-Mg           1.887e+000
-   Mg+2           1.883e+000  2.935e+001     0.275     1.468     1.193    -16.27
-   MgCO3          2.642e-003  2.642e-003    -2.578    -2.578     0.000    -17.09
-   MgOH+          9.920e-004  8.242e-004    -3.003    -3.084    -0.080     (0)  
-Na           3.121e+000
-   Na+            3.121e+000  8.652e+000     0.494     0.937     0.443      2.35
-S(6)         4.667e-001
-   SO4-2          4.667e-001  1.434e-003    -0.331    -2.843    -2.512     30.09
-   HSO4-          7.368e-009  5.319e-009    -8.133    -8.274    -0.142     42.34
-
-------------------------------Saturation indices-------------------------------
-
-	Phase               SI   log IAP   log K(298 K,   1 atm)
-
-	Anhydrite        -0.05     -4.28   -4.22  CaSO4
-	Aragonite        -0.19     -8.41   -8.22  CaCO3
-	Arcanite         -2.00     -3.78   -1.78  K2SO4
-	Bischofite       -2.64      1.82    4.46  MgCl2:6H2O
-	Bloedite         -0.61     -2.95   -2.35  Na2Mg(SO4)2:4H2O
-	Brucite          -1.13    -12.01  -10.88  Mg(OH)2
-	Burkeite         -6.27     -7.04   -0.77  Na6CO3(SO4)2
-	Calcite           0.00     -8.41   -8.41  CaCO3
-	Carnallite       -2.35      1.98    4.33  KMgCl3:6H2O
-	CO2(g)           -3.50     -4.96   -1.46  CO2	 Pressure   0.0 atm, phi 1.000.
-	Dolomite          3.17    -13.91  -17.08  CaMg(CO3)2
-	Epsomite         -0.56     -2.44   -1.88  MgSO4:7H2O
-	Gaylussite       -4.85    -14.27   -9.42  CaNa2(CO3)2:5H2O
-	Glaserite        -2.35     -6.15   -3.80  NaK3(SO4)2
-	Glauberite        0.00     -5.25   -5.25  Na2Ca(SO4)2
-	Gypsum            0.00     -4.58   -4.58  CaSO4:2H2O
-	H2O(g)           -1.66     -0.15    1.50  H2O
-	Halite            0.00      1.57    1.57  NaCl
-	Hexahydrite      -0.66     -2.29   -1.63  MgSO4:6H2O
-	Kainite          -1.47     -1.67   -0.19  KMgClSO4:3H2O
-	Kalicinite       -4.79    -14.85  -10.06  KHCO3
-	Kieserite        -1.41     -1.53   -0.12  MgSO4:H2O
-	Labile_S         -0.85     -6.52   -5.67  Na4Ca(SO4)3:2H2O
-	Leonhardite      -1.10     -1.99   -0.89  MgSO4:4H2O
-	Leonite          -1.78     -5.76   -3.98  K2Mg(SO4)2:4H2O
-	Magnesite         2.33     -5.51   -7.83  MgCO3
-	Mirabilite       -1.28     -2.49   -1.21  Na2SO4:10H2O
-	Misenite        -57.29    -68.10  -10.81  K8H6(SO4)7
-	Nahcolite        -2.70    -13.45  -10.74  NaHCO3
-	Natron           -5.80     -6.62   -0.82  Na2CO3:10H2O
-	Nesquehonite     -0.80     -5.96   -5.17  MgCO3:3H2O
-	Pentahydrite     -0.85     -2.14   -1.28  MgSO4:5H2O
-	Pirssonite       -4.58    -13.81   -9.23  Na2Ca(CO3)2:2H2O
-	Polyhalite       -0.27    -14.01  -13.74  K2MgCa2(SO4)4:2H2O
-	Portlandite      -9.72    -14.91   -5.19  Ca(OH)2
-	Schoenite        -1.74     -6.07   -4.33  K2Mg(SO4)2:6H2O
-	Sylvite          -0.73      0.17    0.90  KCl
-	Syngenite        -0.76     -8.21   -7.45  K2Ca(SO4)2:H2O
-	Trona            -7.47    -18.85  -11.38  Na3H(CO3)2:2H2O
-
-
-Reaction step 15.
-
-Using solution 1.	Black Sea water
-Using pure phase assemblage 1.	
-Using reaction 1.	
-
-Reaction 1.	
-
-	 5.000e-002 moles of the following reaction have been added:
-
-	                 Relative
-	Reactant            moles
-
-	H2O                 -1.00000
-
-	                 Relative
-	Element             moles
-	H                   -2.00000
-	O                   -1.00000
-
--------------------------------Phase assemblage--------------------------------
-
-                                                      Moles in assemblage
-Phase               SI  log IAP  log K(T, P)   Initial       Final       Delta
-
-Anhydrite        -0.05    -4.27     -4.22   0.000e+000           0  0.000e+000
-Bischofite       -2.57     1.88      4.46   0.000e+000           0  0.000e+000
-CO2(g)           -3.50    -4.96     -1.46   1.000e+001  1.000e+001  4.772e-007
-Calcite           0.00    -8.41     -8.41   3.777e-004  3.731e-004 -4.596e-006
-Carnallite       -2.24     2.09      4.33   0.000e+000           0  0.000e+000
-Epsomite         -0.51    -2.39     -1.88   0.000e+000           0  0.000e+000
-Glauberite       -0.00    -5.25     -5.25   2.946e-003  2.894e-003 -5.167e-005
-Gypsum            0.00    -4.58     -4.58   2.437e-003  2.503e-003  6.638e-005
-Halite            0.00     1.57      1.57   2.020e-001  2.073e-001  5.297e-003
-Hexahydrite      -0.60    -2.23     -1.63   0.000e+000           0  0.000e+000
-Kieserite        -1.34    -1.46     -0.12   0.000e+000           0  0.000e+000
-Polyhalite       -0.11   -13.86    -13.74   0.000e+000           0  0.000e+000
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	Br               3.150e-002  4.401e-004
-	C                4.265e-003  5.960e-005
-	Ca               5.077e-003  7.094e-005
-	Cl               6.133e+000  8.570e-002
-	K                3.550e-001  4.960e-003
-	Mg               2.009e+000  2.807e-002
-	Na               2.951e+000  4.123e-002
-	S                4.995e-001  6.980e-003
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   7.411      Charge balance
-                                       pe  =   4.000      Adjusted to redox equilibrium
-       Specific Conductance (uS/cm, 25 oC) = 548763
-                          Density (g/cm3)  =   1.24393
-                               Volume (L)  =   0.01608
-                        Activity of water  =   0.699
-                           Ionic strength  =  9.755e+000
-                       Mass of water (kg)  =  1.397e-002
-                 Total alkalinity (eq/kg)  =  8.747e-003
-                       Total CO2 (mol/kg)  =  4.265e-003
-                      Temperature (deg C)  =  25.00
-                  Electrical balance (eq)  =  2.250e-003
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   1.11
-                               Iterations  =  21
-                         Gamma iterations  =   6
-                      Osmotic coefficient  =   1.65552
-                         Density of water  =   0.99706
-                                  Total H  = 1.551229e+000
-                                  Total O  = 8.037129e-001
-
-----------------------------Distribution of species----------------------------
-
-                                                    MacInnes  MacInnes
-                                MacInnes       Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
-
-   OH-            2.612e-006  1.816e-007    -5.583    -6.741    -1.158      7.88
-   H+             2.687e-009  3.882e-008    -8.571    -7.411     1.160      0.00
-   H2O            5.551e+001  6.995e-001     1.744    -0.155     0.000     18.07
-Br           3.150e-002
-   Br-            3.150e-002  3.730e-002    -1.502    -1.428     0.073     27.73
-C(4)         4.265e-003
-   MgCO3          3.082e-003  3.082e-003    -2.511    -2.511     0.000    -17.09
-   HCO3-          9.004e-004  8.997e-005    -3.046    -4.046    -1.000     44.90
-   CO3-2          2.800e-004  1.061e-007    -3.553    -6.974    -3.421     13.31
-   CO2            3.026e-006  1.096e-005    -5.519    -4.960     0.559     30.26
-Ca           5.077e-003
-   Ca+2           5.077e-003  3.698e-002    -2.294    -1.432     0.862    -12.85
-Cl           6.133e+000
-   Cl-            6.133e+000  4.350e+000     0.788     0.639    -0.149     20.57
-K            3.550e-001
-   K+             3.550e-001  3.701e-001    -0.450    -0.432     0.018     13.75
-Mg           2.009e+000
-   Mg+2           2.005e+000  3.427e+001     0.302     1.535     1.233    -16.16
-   MgCO3          3.082e-003  3.082e-003    -2.511    -2.511     0.000    -17.09
-   MgOH+          1.121e-003  9.586e-004    -2.951    -3.018    -0.068     (0)  
-Na           2.951e+000
-   Na+            2.951e+000  8.541e+000     0.470     0.931     0.462      2.41
-S(6)         4.995e-001
-   SO4-2          4.995e-001  1.452e-003    -0.301    -2.838    -2.536     30.29
-   HSO4-          7.123e-009  5.370e-009    -8.147    -8.270    -0.123     42.35
-
-------------------------------Saturation indices-------------------------------
-
-	Phase               SI   log IAP   log K(298 K,   1 atm)
-
-	Anhydrite        -0.05     -4.27   -4.22  CaSO4
-	Aragonite        -0.19     -8.41   -8.22  CaCO3
-	Arcanite         -1.93     -3.70   -1.78  K2SO4
-	Bischofite       -2.57      1.88    4.46  MgCl2:6H2O
-	Bloedite         -0.55     -2.90   -2.35  Na2Mg(SO4)2:4H2O
-	Brucite          -1.07    -11.95  -10.88  Mg(OH)2
-	Burkeite         -6.29     -7.06   -0.77  Na6CO3(SO4)2
-	Calcite           0.00     -8.41   -8.41  CaCO3
-	Carnallite       -2.24      2.09    4.33  KMgCl3:6H2O
-	CO2(g)           -3.50     -4.96   -1.46  CO2	 Pressure   0.0 atm, phi 1.000.
-	Dolomite          3.24    -13.85  -17.08  CaMg(CO3)2
-	Epsomite         -0.51     -2.39   -1.88  MgSO4:7H2O
-	Gaylussite       -4.87    -14.29   -9.42  CaNa2(CO3)2:5H2O
-	Glaserite        -2.24     -6.04   -3.80  NaK3(SO4)2
-	Glauberite       -0.00     -5.25   -5.25  Na2Ca(SO4)2
-	Gypsum            0.00     -4.58   -4.58  CaSO4:2H2O
-	H2O(g)           -1.66     -0.16    1.50  H2O
-	Halite            0.00      1.57    1.57  NaCl
-	Hexahydrite      -0.60     -2.23   -1.63  MgSO4:6H2O
-	Kainite          -1.37     -1.56   -0.19  KMgClSO4:3H2O
-	Kalicinite       -4.76    -14.82  -10.06  KHCO3
-	Kieserite        -1.34     -1.46   -0.12  MgSO4:H2O
-	Labile_S         -0.86     -6.53   -5.67  Na4Ca(SO4)3:2H2O
-	Leonhardite      -1.04     -1.92   -0.89  MgSO4:4H2O
-	Leonite          -1.65     -5.63   -3.98  K2Mg(SO4)2:4H2O
-	Magnesite         2.39     -5.44   -7.83  MgCO3
-	Mirabilite       -1.31     -2.53   -1.21  Na2SO4:10H2O
-	Misenite        -56.98    -67.79  -10.81  K8H6(SO4)7
-	Nahcolite        -2.71    -13.45  -10.74  NaHCO3
-	Natron           -5.84     -6.66   -0.82  Na2CO3:10H2O
-	Nesquehonite     -0.74     -5.91   -5.17  MgCO3:3H2O
-	Pentahydrite     -0.79     -2.08   -1.28  MgSO4:5H2O
-	Pirssonite       -4.59    -13.83   -9.23  Na2Ca(CO3)2:2H2O
-	Polyhalite       -0.11    -13.86  -13.74  K2MgCa2(SO4)4:2H2O
-	Portlandite      -9.72    -14.91   -5.19  Ca(OH)2
-	Schoenite        -1.61     -5.94   -4.33  K2Mg(SO4)2:6H2O
-	Sylvite          -0.69      0.21    0.90  KCl
-	Syngenite        -0.68     -8.13   -7.45  K2Ca(SO4)2:H2O
-	Trona            -7.49    -18.88  -11.38  Na3H(CO3)2:2H2O
-
-
-Reaction step 16.
-
-Using solution 1.	Black Sea water
-Using pure phase assemblage 1.	
-Using reaction 1.	
-
-Reaction 1.	
-
-	 5.000e-002 moles of the following reaction have been added:
-
-	                 Relative
-	Reactant            moles
-
-	H2O                 -1.00000
-
-	                 Relative
-	Element             moles
-	H                   -2.00000
-	O                   -1.00000
-
--------------------------------Phase assemblage--------------------------------
-
-                                                      Moles in assemblage
-Phase               SI  log IAP  log K(T, P)   Initial       Final       Delta
-
-Anhydrite        -0.04    -4.26     -4.22   0.000e+000           0  0.000e+000
-Bischofite       -2.51     1.94      4.46   0.000e+000           0  0.000e+000
-CO2(g)           -3.50    -4.96     -1.46   1.000e+001  1.000e+001  4.715e-007
-Calcite           0.00    -8.41     -8.41   3.731e-004  3.681e-004 -4.964e-006
-Carnallite       -2.16     2.17      4.33   0.000e+000           0  0.000e+000
-Epsomite         -0.46    -2.34     -1.88   0.000e+000           0  0.000e+000
-Glauberite        0.00    -5.25     -5.25   2.894e-003  2.592e-003 -3.023e-004
-Gypsum            0.00    -4.58     -4.58   2.503e-003  2.540e-003  3.668e-005
-Halite            0.00     1.57      1.57   2.073e-001  2.128e-001  5.477e-003
-Hexahydrite      -0.54    -2.18     -1.63   0.000e+000           0  0.000e+000
-Kieserite        -1.26    -1.39     -0.12   0.000e+000           0  0.000e+000
-Polyhalite        0.00   -13.74    -13.74   0.000e+000  1.399e-004  1.399e-004
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	Br               3.368e-002  4.401e-004
-	C                4.905e-003  6.409e-005
-	Ca               4.714e-003  6.159e-005
-	Cl               6.140e+000  8.023e-002
-	K                3.582e-001  4.680e-003
-	Mg               2.138e+000  2.793e-002
-	Na               2.783e+000  3.636e-002
-	S                5.348e-001  6.988e-003
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   7.412      Charge balance
-                                       pe  =   4.000      Adjusted to redox equilibrium
-       Specific Conductance (uS/cm, 25 oC) = 557669
-                          Density (g/cm3)  =   1.24730
-                               Volume (L)  =   0.01505
-                        Activity of water  =   0.695
-                           Ionic strength  =  1.000e+001
-                       Mass of water (kg)  =  1.307e-002
-                 Total alkalinity (eq/kg)  =  1.011e-002
-                       Total CO2 (mol/kg)  =  4.905e-003
-                      Temperature (deg C)  =  25.00
-                  Electrical balance (eq)  =  2.250e-003
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   1.17
-                               Iterations  =  20
-                         Gamma iterations  =   6
-                      Osmotic coefficient  =   1.68640
-                         Density of water  =   0.99706
-                                  Total H  = 1.450522e+000
-                                  Total O  = 7.534058e-001
-
-----------------------------Distribution of species----------------------------
-
-                                                    MacInnes  MacInnes
-                                MacInnes       Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
-
-   OH-            2.865e-006  1.805e-007    -5.543    -6.743    -1.201      8.14
-   H+             2.528e-009  3.877e-008    -8.597    -7.412     1.186      0.00
-   H2O            5.551e+001  6.946e-001     1.744    -0.158     0.000     18.07
-Br           3.368e-002
-   Br-            3.368e-002  4.084e-002    -1.473    -1.389     0.084     27.76
-C(4)         4.905e-003
-   MgCO3          3.608e-003  3.608e-003    -2.443    -2.443     0.000    -17.09
-   HCO3-          9.581e-004  8.946e-005    -3.019    -4.048    -1.030     45.38
-   CO3-2          3.365e-004  1.057e-007    -3.473    -6.976    -3.503     13.59
-   CO2            2.951e-006  1.096e-005    -5.530    -4.960     0.570     30.26
-Ca           4.714e-003
-   Ca+2           4.714e-003  3.714e-002    -2.327    -1.430     0.896    -12.76
-Cl           6.140e+000
-   Cl-            6.140e+000  4.401e+000     0.788     0.644    -0.145     20.59
-K            3.582e-001
-   K+             3.582e-001  3.815e-001    -0.446    -0.418     0.027     13.86
-Mg           2.138e+000
-   Mg+2           2.133e+000  4.029e+001     0.329     1.605     1.276    -16.06
-   MgCO3          3.608e-003  3.608e-003    -2.443    -2.443     0.000    -17.09
-   MgOH+          1.265e-003  1.121e-003    -2.898    -2.951    -0.053     (0)  
-Na           2.783e+000
-   Na+            2.783e+000  8.442e+000     0.444     0.926     0.482      2.48
-S(6)         5.348e-001
-   SO4-2          5.348e-001  1.466e-003    -0.272    -2.834    -2.562     30.49
-   HSO4-          6.859e-009  5.414e-009    -8.164    -8.266    -0.103     42.37
-
-------------------------------Saturation indices-------------------------------
-
-	Phase               SI   log IAP   log K(298 K,   1 atm)
-
-	Anhydrite        -0.04     -4.26   -4.22  CaSO4
-	Aragonite        -0.19     -8.41   -8.22  CaCO3
-	Arcanite         -1.89     -3.67   -1.78  K2SO4
-	Bischofite       -2.51      1.94    4.46  MgCl2:6H2O
-	Bloedite         -0.50     -2.84   -2.35  Na2Mg(SO4)2:4H2O
-	Brucite          -1.00    -11.88  -10.88  Mg(OH)2
-	Burkeite         -6.31     -7.09   -0.77  Na6CO3(SO4)2
-	Calcite           0.00     -8.41   -8.41  CaCO3
-	Carnallite       -2.16      2.17    4.33  KMgCl3:6H2O
-	CO2(g)           -3.50     -4.96   -1.46  CO2	 Pressure   0.0 atm, phi 1.000.
-	Dolomite          3.31    -13.78  -17.08  CaMg(CO3)2
-	Epsomite         -0.46     -2.34   -1.88  MgSO4:7H2O
-	Gaylussite       -4.90    -14.32   -9.42  CaNa2(CO3)2:5H2O
-	Glaserite        -2.19     -6.00   -3.80  NaK3(SO4)2
-	Glauberite        0.00     -5.25   -5.25  Na2Ca(SO4)2
-	Gypsum            0.00     -4.58   -4.58  CaSO4:2H2O
-	H2O(g)           -1.66     -0.16    1.50  H2O
-	Halite            0.00      1.57    1.57  NaCl
-	Hexahydrite      -0.54     -2.18   -1.63  MgSO4:6H2O
-	Kainite          -1.29     -1.48   -0.19  KMgClSO4:3H2O
-	Kalicinite       -4.75    -14.81  -10.06  KHCO3
-	Kieserite        -1.26     -1.39   -0.12  MgSO4:H2O
-	Labile_S         -0.87     -6.54   -5.67  Na4Ca(SO4)3:2H2O
-	Leonhardite      -0.97     -1.86   -0.89  MgSO4:4H2O
-	Leonite          -1.55     -5.53   -3.98  K2Mg(SO4)2:4H2O
-	Magnesite         2.46     -5.37   -7.83  MgCO3
-	Mirabilite       -1.35     -2.56   -1.21  Na2SO4:10H2O
-	Misenite        -56.85    -67.65  -10.81  K8H6(SO4)7
-	Nahcolite        -2.72    -13.46  -10.74  NaHCO3
-	Natron           -5.88     -6.71   -0.82  Na2CO3:10H2O
-	Nesquehonite     -0.68     -5.85   -5.17  MgCO3:3H2O
-	Pentahydrite     -0.73     -2.02   -1.28  MgSO4:5H2O
-	Pirssonite       -4.61    -13.85   -9.23  Na2Ca(CO3)2:2H2O
-	Polyhalite        0.00    -13.74  -13.74  K2MgCa2(SO4)4:2H2O
-	Portlandite      -9.73    -14.92   -5.19  Ca(OH)2
-	Schoenite        -1.52     -5.85   -4.33  K2Mg(SO4)2:6H2O
-	Sylvite          -0.67      0.23    0.90  KCl
-	Syngenite        -0.65     -8.09   -7.45  K2Ca(SO4)2:H2O
-	Trona            -7.52    -18.90  -11.38  Na3H(CO3)2:2H2O
-
-
-Reaction step 17.
-
-Using solution 1.	Black Sea water
-Using pure phase assemblage 1.	
-Using reaction 1.	
-
-Reaction 1.	
-
-	 5.000e-002 moles of the following reaction have been added:
-
-	                 Relative
-	Reactant            moles
-
-	H2O                 -1.00000
-
-	                 Relative
-	Element             moles
-	H                   -2.00000
-	O                   -1.00000
-
--------------------------------Phase assemblage--------------------------------
-
-                                                      Moles in assemblage
-Phase               SI  log IAP  log K(T, P)   Initial       Final       Delta
-
-Anhydrite        -0.03    -4.26     -4.22   0.000e+000           0  0.000e+000
-Bischofite       -2.45     2.00      4.46   0.000e+000           0  0.000e+000
-CO2(g)           -3.50    -4.96     -1.46   1.000e+001  1.000e+001  3.995e-007
-Calcite           0.00    -8.41     -8.41   3.681e-004  3.636e-004 -4.483e-006
-Carnallite       -2.14     2.19      4.33   0.000e+000           0  0.000e+000
-Epsomite         -0.40    -2.29     -1.88   0.000e+000           0  0.000e+000
-Glauberite        0.00    -5.25     -5.25   2.592e-003  1.882e-003 -7.103e-004
-Gypsum            0.00    -4.58     -4.58   2.540e-003  2.479e-003 -6.092e-005
-Halite            0.00     1.57      1.57   2.128e-001  2.186e-001  5.797e-003
-Hexahydrite      -0.49    -2.12     -1.63   0.000e+000           0  0.000e+000
-Kieserite        -1.20    -1.32     -0.12   0.000e+000           0  0.000e+000
-Polyhalite        0.00   -13.74    -13.74   1.399e-004  5.319e-004  3.920e-004
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	Br               3.621e-002  4.401e-004
-	C                5.610e-003  6.818e-005
-	Ca               4.391e-003  5.337e-005
-	Cl               6.124e+000  7.443e-002
-	K                3.206e-001  3.896e-003
-	Mg               2.266e+000  2.754e-002
-	Na               2.632e+000  3.198e-002
-	S                5.679e-001  6.901e-003
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   7.411      Charge balance
-                                       pe  =   4.000      Adjusted to redox equilibrium
-       Specific Conductance (uS/cm, 25 oC) = 563614
-                          Density (g/cm3)  =   1.24995
-                               Volume (L)  =   0.01400
-                        Activity of water  =   0.690
-                           Ionic strength  =  1.022e+001
-                       Mass of water (kg)  =  1.215e-002
-                 Total alkalinity (eq/kg)  =  1.161e-002
-                       Total CO2 (mol/kg)  =  5.610e-003
-                      Temperature (deg C)  =  25.00
-                  Electrical balance (eq)  =  2.250e-003
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   1.25
-                               Iterations  =  21
-                         Gamma iterations  =   6
-                      Osmotic coefficient  =   1.72044
-                         Density of water  =   0.99706
-                                  Total H  = 1.349198e+000
-                                  Total O  = 7.024111e-001
-
-----------------------------Distribution of species----------------------------
-
-                                                    MacInnes  MacInnes
-                                MacInnes       Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
-
-   OH-            3.154e-006  1.790e-007    -5.501    -6.747    -1.246      8.37
-   H+             2.400e-009  3.886e-008    -8.620    -7.411     1.209      0.00
-   H2O            5.551e+001  6.904e-001     1.744    -0.161     0.000     18.07
-Br           3.621e-002
-   Br-            3.621e-002  4.482e-002    -1.441    -1.349     0.093     27.80
-C(4)         5.610e-003
-   MgCO3          4.184e-003  4.184e-003    -2.378    -2.378     0.000    -17.09
-   HCO3-          1.015e-003  8.871e-005    -2.993    -4.052    -1.059     45.80
-   CO3-2          4.072e-004  1.045e-007    -3.390    -6.981    -3.591     13.84
-   CO2            2.883e-006  1.096e-005    -5.540    -4.960     0.580     30.26
-Ca           4.391e-003
-   Ca+2           4.391e-003  3.754e-002    -2.357    -1.425     0.932    -12.68
-Cl           6.124e+000
-   Cl-            6.124e+000  4.431e+000     0.787     0.646    -0.141     20.62
-K            3.206e-001
-   K+             3.206e-001  3.497e-001    -0.494    -0.456     0.038     13.95
-Mg           2.266e+000
-   Mg+2           2.260e+000  4.724e+001     0.354     1.674     1.320    -15.97
-   MgCO3          4.184e-003  4.184e-003    -2.378    -2.378     0.000    -17.09
-   MgOH+          1.410e-003  1.303e-003    -2.851    -2.885    -0.034     (0)  
-Na           2.632e+000
-   Na+            2.632e+000  8.385e+000     0.420     0.923     0.503      2.53
-S(6)         5.679e-001
-   SO4-2          5.679e-001  1.468e-003    -0.246    -2.833    -2.588     30.67
-   HSO4-          6.567e-009  5.434e-009    -8.183    -8.265    -0.082     42.38
-
-------------------------------Saturation indices-------------------------------
-
-	Phase               SI   log IAP   log K(298 K,   1 atm)
-
-	Anhydrite        -0.03     -4.26   -4.22  CaSO4
-	Aragonite        -0.19     -8.41   -8.22  CaCO3
-	Arcanite         -1.97     -3.75   -1.78  K2SO4
-	Bischofite       -2.45      2.00    4.46  MgCl2:6H2O
-	Bloedite         -0.44     -2.79   -2.35  Na2Mg(SO4)2:4H2O
-	Brucite          -0.94    -11.82  -10.88  Mg(OH)2
-	Burkeite         -6.33     -7.11   -0.77  Na6CO3(SO4)2
-	Calcite           0.00     -8.41   -8.41  CaCO3
-	Carnallite       -2.14      2.19    4.33  KMgCl3:6H2O
-	CO2(g)           -3.50     -4.96   -1.46  CO2	 Pressure   0.0 atm, phi 1.000.
-	Dolomite          3.37    -13.71  -17.08  CaMg(CO3)2
-	Epsomite         -0.40     -2.29   -1.88  MgSO4:7H2O
-	Gaylussite       -4.92    -14.34   -9.42  CaNa2(CO3)2:5H2O
-	Glaserite        -2.31     -6.11   -3.80  NaK3(SO4)2
-	Glauberite        0.00     -5.25   -5.25  Na2Ca(SO4)2
-	Gypsum            0.00     -4.58   -4.58  CaSO4:2H2O
-	H2O(g)           -1.66     -0.16    1.50  H2O
-	Halite            0.00      1.57    1.57  NaCl
-	Hexahydrite      -0.49     -2.12   -1.63  MgSO4:6H2O
-	Kainite          -1.26     -1.45   -0.19  KMgClSO4:3H2O
-	Kalicinite       -4.79    -14.85  -10.06  KHCO3
-	Kieserite        -1.20     -1.32   -0.12  MgSO4:H2O
-	Labile_S         -0.88     -6.55   -5.67  Na4Ca(SO4)3:2H2O
-	Leonhardite      -0.92     -1.80   -0.89  MgSO4:4H2O
-	Leonite          -1.57     -5.55   -3.98  K2Mg(SO4)2:4H2O
-	Magnesite         2.53     -5.31   -7.83  MgCO3
-	Mirabilite       -1.38     -2.60   -1.21  Na2SO4:10H2O
-	Misenite        -57.14    -67.95  -10.81  K8H6(SO4)7
-	Nahcolite        -2.73    -13.47  -10.74  NaHCO3
-	Natron           -5.92     -6.74   -0.82  Na2CO3:10H2O
-	Nesquehonite     -0.62     -5.79   -5.17  MgCO3:3H2O
-	Pentahydrite     -0.68     -1.96   -1.28  MgSO4:5H2O
-	Pirssonite       -4.63    -13.86   -9.23  Na2Ca(CO3)2:2H2O
-	Polyhalite        0.00    -13.74  -13.74  K2MgCa2(SO4)4:2H2O
-	Portlandite      -9.73    -14.92   -5.19  Ca(OH)2
-	Schoenite        -1.54     -5.87   -4.33  K2Mg(SO4)2:6H2O
-	Sylvite          -0.71      0.19    0.90  KCl
-	Syngenite        -0.72     -8.17   -7.45  K2Ca(SO4)2:H2O
-	Trona            -7.54    -18.92  -11.38  Na3H(CO3)2:2H2O
-
-
-Reaction step 18.
-
-Using solution 1.	Black Sea water
-Using pure phase assemblage 1.	
-Using reaction 1.	
-
-Reaction 1.	
-
-	 5.000e-002 moles of the following reaction have been added:
-
-	                 Relative
-	Reactant            moles
-
-	H2O                 -1.00000
-
-	                 Relative
-	Element             moles
-	H                   -2.00000
-	O                   -1.00000
-
--------------------------------Phase assemblage--------------------------------
-
-                                                      Moles in assemblage
-Phase               SI  log IAP  log K(T, P)   Initial       Final       Delta
-
-Anhydrite        -0.03    -4.25     -4.22   0.000e+000           0  0.000e+000
-Bischofite       -2.38     2.07      4.46   0.000e+000           0  0.000e+000
-CO2(g)           -3.50    -4.96     -1.46   1.000e+001  1.000e+001  4.689e-007
-Calcite           0.00    -8.41     -8.41   3.636e-004  3.573e-004 -6.271e-006
-Carnallite       -2.11     2.22      4.33   0.000e+000           0  0.000e+000
-Epsomite         -0.35    -2.23     -1.88   0.000e+000           0  0.000e+000
-Glauberite        0.00    -5.25     -5.25   1.882e-003  1.168e-003 -7.140e-004
-Gypsum            0.00    -4.58     -4.58   2.479e-003  2.468e-003 -1.114e-005
-Halite            0.00     1.57      1.57   2.186e-001  2.244e-001  5.779e-003
-Hexahydrite      -0.43    -2.06     -1.63   0.000e+000           0  0.000e+000
-Kieserite        -1.12    -1.24     -0.12   0.000e+000           0  0.000e+000
-Polyhalite       -0.00   -13.74    -13.74   5.319e-004  9.017e-004  3.697e-004
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	Br               3.916e-002  4.401e-004
-	C                6.582e-003  7.398e-005
-	Ca               4.028e-003  4.527e-005
-	Cl               6.108e+000  6.865e-002
-	K                2.808e-001  3.157e-003
-	Mg               2.417e+000  2.717e-002
-	Na               2.459e+000  2.763e-002
-	S                6.105e-001  6.861e-003
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   7.409      Charge balance
-                                       pe  =   4.000      Adjusted to redox equilibrium
-       Specific Conductance (uS/cm, 25 oC) = 571695
-                          Density (g/cm3)  =   1.25340
-                               Volume (L)  =   0.01295
-                        Activity of water  =   0.685
-                           Ionic strength  =  1.050e+001
-                       Mass of water (kg)  =  1.124e-002
-                 Total alkalinity (eq/kg)  =  1.367e-002
-                       Total CO2 (mol/kg)  =  6.582e-003
-                      Temperature (deg C)  =  25.00
-                  Electrical balance (eq)  =  2.250e-003
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   1.34
-                               Iterations  =  40
-                         Gamma iterations  =   6
-                      Osmotic coefficient  =   1.76136
-                         Density of water  =   0.99706
-                                  Total H  = 1.247764e+000
-                                  Total O  = 6.515522e-001
-
-----------------------------Distribution of species----------------------------
-
-                                                    MacInnes  MacInnes
-                                MacInnes       Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
-
-   OH-            3.526e-006  1.771e-007    -5.453    -6.752    -1.299      8.67
-   H+             2.251e-009  3.896e-008    -8.648    -7.409     1.238      0.00
-   H2O            5.551e+001  6.851e-001     1.744    -0.164     0.000     18.07
-Br           3.916e-002
-   Br-            3.916e-002  4.965e-002    -1.407    -1.304     0.103     27.84
-C(4)         6.582e-003
-   MgCO3          4.981e-003  4.981e-003    -2.303    -2.303     0.000    -17.09
-   HCO3-          1.091e-003  8.778e-005    -2.962    -4.057    -1.094     46.34
-   CO3-2          5.074e-004  1.031e-007    -3.295    -6.987    -3.692     14.16
-   CO2            2.798e-006  1.096e-005    -5.553    -4.960     0.593     30.26
-Ca           4.028e-003
-   Ca+2           4.028e-003  3.805e-002    -2.395    -1.420     0.975    -12.57
-Cl           6.108e+000
-   Cl-            6.108e+000  4.471e+000     0.786     0.650    -0.136     20.64
-K            2.808e-001
-   K+             2.808e-001  3.152e-001    -0.552    -0.501     0.050     14.07
-Mg           2.417e+000
-   Mg+2           2.411e+000  5.698e+001     0.382     1.756     1.374    -15.85
-   MgCO3          4.981e-003  4.981e-003    -2.303    -2.303     0.000    -17.09
-   MgOH+          1.601e-003  1.555e-003    -2.796    -2.808    -0.013     (0)  
-Na           2.459e+000
-   Na+            2.459e+000  8.310e+000     0.391     0.920     0.529      2.60
-S(6)         6.105e-001
-   SO4-2          6.105e-001  1.471e-003    -0.214    -2.832    -2.618     30.89
-   HSO4-          6.253e-009  5.462e-009    -8.204    -8.263    -0.059     42.40
-
-------------------------------Saturation indices-------------------------------
-
-	Phase               SI   log IAP   log K(298 K,   1 atm)
-
-	Anhydrite        -0.03     -4.25   -4.22  CaSO4
-	Aragonite        -0.19     -8.41   -8.22  CaCO3
-	Arcanite         -2.06     -3.83   -1.78  K2SO4
-	Bischofite       -2.38      2.07    4.46  MgCl2:6H2O
-	Bloedite         -0.38     -2.73   -2.35  Na2Mg(SO4)2:4H2O
-	Brucite          -0.87    -11.75  -10.88  Mg(OH)2
-	Burkeite         -6.36     -7.13   -0.77  Na6CO3(SO4)2
-	Calcite           0.00     -8.41   -8.41  CaCO3
-	Carnallite       -2.11      2.22    4.33  KMgCl3:6H2O
-	CO2(g)           -3.50     -4.96   -1.46  CO2	 Pressure   0.0 atm, phi 1.000.
-	Dolomite          3.45    -13.64  -17.08  CaMg(CO3)2
-	Epsomite         -0.35     -2.23   -1.88  MgSO4:7H2O
-	Gaylussite       -4.95    -14.37   -9.42  CaNa2(CO3)2:5H2O
-	Glaserite        -2.45     -6.25   -3.80  NaK3(SO4)2
-	Glauberite        0.00     -5.25   -5.25  Na2Ca(SO4)2
-	Gypsum            0.00     -4.58   -4.58  CaSO4:2H2O
-	H2O(g)           -1.67     -0.16    1.50  H2O
-	Halite            0.00      1.57    1.57  NaCl
-	Hexahydrite      -0.43     -2.06   -1.63  MgSO4:6H2O
-	Kainite          -1.23     -1.42   -0.19  KMgClSO4:3H2O
-	Kalicinite       -4.84    -14.90  -10.06  KHCO3
-	Kieserite        -1.12     -1.24   -0.12  MgSO4:H2O
-	Labile_S         -0.89     -6.57   -5.67  Na4Ca(SO4)3:2H2O
-	Leonhardite      -0.85     -1.73   -0.89  MgSO4:4H2O
-	Leonite          -1.59     -5.57   -3.98  K2Mg(SO4)2:4H2O
-	Magnesite         2.60     -5.23   -7.83  MgCO3
-	Mirabilite       -1.42     -2.64   -1.21  Na2SO4:10H2O
-	Misenite        -57.49    -68.29  -10.81  K8H6(SO4)7
-	Nahcolite        -2.73    -13.48  -10.74  NaHCO3
-	Natron           -5.96     -6.79   -0.82  Na2CO3:10H2O
-	Nesquehonite     -0.56     -5.72   -5.17  MgCO3:3H2O
-	Pentahydrite     -0.61     -1.90   -1.28  MgSO4:5H2O
-	Pirssonite       -4.65    -13.88   -9.23  Na2Ca(CO3)2:2H2O
-	Polyhalite       -0.00    -13.74  -13.74  K2MgCa2(SO4)4:2H2O
-	Portlandite      -9.73    -14.92   -5.19  Ca(OH)2
-	Schoenite        -1.57     -5.90   -4.33  K2Mg(SO4)2:6H2O
-	Sylvite          -0.75      0.15    0.90  KCl
-	Syngenite        -0.80     -8.25   -7.45  K2Ca(SO4)2:H2O
-	Trona            -7.57    -18.95  -11.38  Na3H(CO3)2:2H2O
-
-
-Reaction step 19.
-
-Using solution 1.	Black Sea water
-Using pure phase assemblage 1.	
-Using reaction 1.	
-
-Reaction 1.	
-
-	 3.000e-002 moles of the following reaction have been added:
-
-	                 Relative
-	Reactant            moles
-
-	H2O                 -1.00000
-
-	                 Relative
-	Element             moles
-	H                   -2.00000
-	O                   -1.00000
-
--------------------------------Phase assemblage--------------------------------
-
-                                                      Moles in assemblage
-Phase               SI  log IAP  log K(T, P)   Initial       Final       Delta
-
-Anhydrite        -0.02    -4.25     -4.22   0.000e+000           0  0.000e+000
-Bischofite       -2.34     2.12      4.46   0.000e+000           0  0.000e+000
-CO2(g)           -3.50    -4.96     -1.46   1.000e+001  1.000e+001  3.265e-007
-Calcite           0.00    -8.41     -8.41   3.573e-004  3.523e-004 -5.004e-006
-Carnallite       -2.09     2.24      4.33   0.000e+000           0  0.000e+000
-Epsomite         -0.31    -2.19     -1.88   0.000e+000           0  0.000e+000
-Glauberite        0.00    -5.25     -5.25   1.168e-003  7.331e-004 -4.345e-004
-Gypsum            0.00    -4.58     -4.58   2.468e-003  2.493e-003  2.524e-005
-Halite            0.00     1.57      1.57   2.244e-001  2.279e-001  3.459e-003
-Hexahydrite      -0.39    -2.02     -1.63   0.000e+000           0  0.000e+000
-Kieserite        -1.06    -1.19     -0.12   0.000e+000           0  0.000e+000
-Polyhalite        0.00   -13.74    -13.74   9.017e-004  1.111e-003  2.095e-004
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	Br               4.117e-002  4.401e-004
-	C                7.357e-003  7.865e-005
-	Ca               3.788e-003  4.050e-005
-	Cl               6.098e+000  6.519e-002
-	K                2.561e-001  2.738e-003
-	Mg               2.522e+000  2.696e-002
-	Na               2.343e+000  2.504e-002
-	S                6.423e-001  6.867e-003
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   7.408      Charge balance
-                                       pe  =   4.000      Adjusted to redox equilibrium
-       Specific Conductance (uS/cm, 25 oC) = 577971
-                          Density (g/cm3)  =   1.25606
-                               Volume (L)  =   0.01233
-                        Activity of water  =   0.681
-                           Ionic strength  =  1.069e+001
-                       Mass of water (kg)  =  1.069e-002
-                 Total alkalinity (eq/kg)  =  1.531e-002
-                       Total CO2 (mol/kg)  =  7.357e-003
-                      Temperature (deg C)  =  25.00
-                  Electrical balance (eq)  =  2.250e-003
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   1.40
-                               Iterations  =  32
-                         Gamma iterations  =   7
-                      Osmotic coefficient  =   1.79008
-                         Density of water  =   0.99706
-                                  Total H  = 1.186825e+000
-                                  Total O  = 6.211198e-001
-
-----------------------------Distribution of species----------------------------
-
-                                                    MacInnes  MacInnes
-                                MacInnes       Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
-
-   OH-            3.802e-006  1.758e-007    -5.420    -6.755    -1.335      8.87
-   H+             2.149e-009  3.904e-008    -8.668    -7.408     1.259      0.00
-   H2O            5.551e+001  6.811e-001     1.744    -0.167     0.000     18.07
-Br           4.117e-002
-   Br-            4.117e-002  5.310e-002    -1.385    -1.275     0.111     27.86
-C(4)         7.357e-003
-   MgCO3          5.616e-003  5.616e-003    -2.251    -2.251     0.000    -17.09
-   HCO3-          1.149e-003  8.711e-005    -2.940    -4.060    -1.120     46.70
-   CO3-2          5.890e-004  1.022e-007    -3.230    -6.991    -3.761     14.37
-   CO2            2.738e-006  1.096e-005    -5.563    -4.960     0.602     30.26
-Ca           3.788e-003
-   Ca+2           3.788e-003  3.841e-002    -2.422    -1.416     1.006    -12.50
-Cl           6.098e+000
-   Cl-            6.098e+000  4.501e+000     0.785     0.653    -0.132     20.66
-K            2.561e-001
-   K+             2.561e-001  2.932e-001    -0.592    -0.533     0.059     14.15
-Mg           2.522e+000
-   Mg+2           2.514e+000  6.487e+001     0.400     1.812     1.412    -15.77
-   MgCO3          5.616e-003  5.616e-003    -2.251    -2.251     0.000    -17.09
-   MgOH+          1.746e-003  1.757e-003    -2.758    -2.755     0.003     (0)  
-Na           2.343e+000
-   Na+            2.343e+000  8.255e+000     0.370     0.917     0.547      2.64
-S(6)         6.423e-001
-   SO4-2          6.423e-001  1.474e-003    -0.192    -2.831    -2.639     31.03
-   HSO4-          6.056e-009  5.483e-009    -8.218    -8.261    -0.043     42.41
-
-------------------------------Saturation indices-------------------------------
-
-	Phase               SI   log IAP   log K(298 K,   1 atm)
-
-	Anhydrite        -0.02     -4.25   -4.22  CaSO4
-	Aragonite        -0.19     -8.41   -8.22  CaCO3
-	Arcanite         -2.12     -3.90   -1.78  K2SO4
-	Bischofite       -2.34      2.12    4.46  MgCl2:6H2O
-	Bloedite         -0.34     -2.68   -2.35  Na2Mg(SO4)2:4H2O
-	Brucite          -0.82    -11.70  -10.88  Mg(OH)2
-	Burkeite         -6.38     -7.15   -0.77  Na6CO3(SO4)2
-	Calcite           0.00     -8.41   -8.41  CaCO3
-	Carnallite       -2.09      2.24    4.33  KMgCl3:6H2O
-	CO2(g)           -3.50     -4.96   -1.46  CO2	 Pressure   0.0 atm, phi 1.000.
-	Dolomite          3.50    -13.58  -17.08  CaMg(CO3)2
-	Epsomite         -0.31     -2.19   -1.88  MgSO4:7H2O
-	Gaylussite       -4.98    -14.40   -9.42  CaNa2(CO3)2:5H2O
-	Glaserite        -2.54     -6.34   -3.80  NaK3(SO4)2
-	Glauberite        0.00     -5.25   -5.25  Na2Ca(SO4)2
-	Gypsum            0.00     -4.58   -4.58  CaSO4:2H2O
-	H2O(g)           -1.67     -0.17    1.50  H2O
-	Halite            0.00      1.57    1.57  NaCl
-	Hexahydrite      -0.39     -2.02   -1.63  MgSO4:6H2O
-	Kainite          -1.21     -1.40   -0.19  KMgClSO4:3H2O
-	Kalicinite       -4.87    -14.93  -10.06  KHCO3
-	Kieserite        -1.06     -1.19   -0.12  MgSO4:H2O
-	Labile_S         -0.90     -6.58   -5.67  Na4Ca(SO4)3:2H2O
-	Leonhardite      -0.80     -1.69   -0.89  MgSO4:4H2O
-	Leonite          -1.60     -5.58   -3.98  K2Mg(SO4)2:4H2O
-	Magnesite         2.66     -5.18   -7.83  MgCO3
-	Mirabilite       -1.45     -2.67   -1.21  Na2SO4:10H2O
-	Misenite        -57.73    -68.53  -10.81  K8H6(SO4)7
-	Nahcolite        -2.74    -13.48  -10.74  NaHCO3
-	Natron           -6.00     -6.82   -0.82  Na2CO3:10H2O
-	Nesquehonite     -0.51     -5.68   -5.17  MgCO3:3H2O
-	Pentahydrite     -0.57     -1.85   -1.28  MgSO4:5H2O
-	Pirssonite       -4.66    -13.90   -9.23  Na2Ca(CO3)2:2H2O
-	Polyhalite        0.00    -13.74  -13.74  K2MgCa2(SO4)4:2H2O
-	Portlandite      -9.74    -14.93   -5.19  Ca(OH)2
-	Schoenite        -1.59     -5.92   -4.33  K2Mg(SO4)2:6H2O
-	Sylvite          -0.78      0.12    0.90  KCl
-	Syngenite        -0.86     -8.31   -7.45  K2Ca(SO4)2:H2O
-	Trona            -7.59    -18.97  -11.38  Na3H(CO3)2:2H2O
-
-
-Reaction step 20.
-
-Using solution 1.	Black Sea water
-Using pure phase assemblage 1.	
-Using reaction 1.	
-
-Reaction 1.	
-
-	 3.000e-002 moles of the following reaction have been added:
-
-	                 Relative
-	Reactant            moles
-
-	H2O                 -1.00000
-
-	                 Relative
-	Element             moles
-	H                   -2.00000
-	O                   -1.00000
-
--------------------------------Phase assemblage--------------------------------
-
-                                                      Moles in assemblage
-Phase               SI  log IAP  log K(T, P)   Initial       Final       Delta
-
-Anhydrite        -0.02    -4.24     -4.22   0.000e+000           0  0.000e+000
-Bischofite       -2.28     2.17      4.46   0.000e+000           0  0.000e+000
-CO2(g)           -3.50    -4.96     -1.46   1.000e+001  1.000e+001  3.712e-007
-Calcite           0.00    -8.41     -8.41   3.523e-004  3.460e-004 -6.314e-006
-Carnallite       -2.07     2.26      4.33   0.000e+000           0  0.000e+000
-Epsomite         -0.26    -2.14     -1.88   0.000e+000           0  0.000e+000
-Glauberite        0.00    -5.25     -5.25   7.331e-004  2.896e-004 -4.435e-004
-Gypsum            0.00    -4.58     -4.58   2.493e-003  2.549e-003  5.643e-005
-Halite            0.00     1.57      1.57   2.279e-001  2.313e-001  3.455e-003
-Hexahydrite      -0.34    -1.97     -1.63   0.000e+000           0  0.000e+000
-Kieserite        -1.00    -1.12     -0.12   0.000e+000           0  0.000e+000
-Polyhalite        0.00   -13.74    -13.74   1.111e-003  1.310e-003  1.990e-004
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	Br               4.340e-002  4.401e-004
-	C                8.342e-003  8.460e-005
-	Ca               3.531e-003  3.580e-005
-	Cl               6.088e+000  6.174e-002
-	K                2.307e-001  2.339e-003
-	Mg               2.639e+000  2.676e-002
-	Na               2.216e+000  2.248e-002
-	S                6.806e-001  6.902e-003
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   7.408      Charge balance
-                                       pe  =   4.000      Adjusted to redox equilibrium
-       Specific Conductance (uS/cm, 25 oC) = 585693
-                          Density (g/cm3)  =   1.25922
-                               Volume (L)  =   0.01170
-                        Activity of water  =   0.676
-                           Ionic strength  =  1.092e+001
-                       Mass of water (kg)  =  1.014e-002
-                 Total alkalinity (eq/kg)  =  1.738e-002
-                       Total CO2 (mol/kg)  =  8.342e-003
-                      Temperature (deg C)  =  25.00
-                  Electrical balance (eq)  =  2.250e-003
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   1.46
-                               Iterations  =  29
-                         Gamma iterations  =   6
-                      Osmotic coefficient  =   1.82263
-                         Density of water  =   0.99706
-                                  Total H  = 1.125803e+000
-                                  Total O  = 5.907647e-001
-
-----------------------------Distribution of species----------------------------
-
-                                                    MacInnes  MacInnes
-                                MacInnes       Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
-
-   OH-            4.132e-006  1.742e-007    -5.384    -6.759    -1.375      9.10
-   H+             2.037e-009  3.913e-008    -8.691    -7.408     1.284      0.00
-   H2O            5.551e+001  6.765e-001     1.744    -0.170     0.000     18.07
-Br           4.340e-002
-   Br-            4.340e-002  5.706e-002    -1.363    -1.244     0.119     27.90
-C(4)         8.342e-003
-   MgCO3          6.424e-003  6.424e-003    -2.192    -2.192     0.000    -17.09
-   HCO3-          1.222e-003  8.633e-005    -2.913    -4.064    -1.151     47.13
-   CO3-2          6.939e-004  1.010e-007    -3.159    -6.996    -3.837     14.63
-   CO2            2.668e-006  1.096e-005    -5.574    -4.960     0.614     30.26
-Ca           3.531e-003
-   Ca+2           3.531e-003  3.885e-002    -2.452    -1.411     1.041    -12.42
-Cl           6.088e+000
-   Cl-            6.088e+000  4.537e+000     0.784     0.657    -0.128     20.69
-K            2.307e-001
-   K+             2.307e-001  2.701e-001    -0.637    -0.569     0.068     14.25
-Mg           2.639e+000
-   Mg+2           2.630e+000  7.504e+001     0.420     1.875     1.455    -15.67
-   MgCO3          6.424e-003  6.424e-003    -2.192    -2.192     0.000    -17.09
-   MgOH+          1.923e-003  2.014e-003    -2.716    -2.696     0.020     (0)  
-Na           2.216e+000
-   Na+            2.216e+000  8.188e+000     0.346     0.913     0.568      2.70
-S(6)         6.806e-001
-   SO4-2          6.806e-001  1.478e-003    -0.167    -2.830    -2.663     31.21
-   HSO4-          5.851e-009  5.509e-009    -8.233    -8.259    -0.026     42.42
-
-------------------------------Saturation indices-------------------------------
-
-	Phase               SI   log IAP   log K(298 K,   1 atm)
-
-	Anhydrite        -0.02     -4.24   -4.22  CaSO4
-	Aragonite        -0.19     -8.41   -8.22  CaCO3
-	Arcanite         -2.19     -3.97   -1.78  K2SO4
-	Bischofite       -2.28      2.17    4.46  MgCl2:6H2O
-	Bloedite         -0.29     -2.64   -2.35  Na2Mg(SO4)2:4H2O
-	Brucite          -0.76    -11.64  -10.88  Mg(OH)2
-	Burkeite         -6.41     -7.18   -0.77  Na6CO3(SO4)2
-	Calcite           0.00     -8.41   -8.41  CaCO3
-	Carnallite       -2.07      2.26    4.33  KMgCl3:6H2O
-	CO2(g)           -3.50     -4.96   -1.46  CO2	 Pressure   0.0 atm, phi 1.000.
-	Dolomite          3.56    -13.53  -17.08  CaMg(CO3)2
-	Epsomite         -0.26     -2.14   -1.88  MgSO4:7H2O
-	Gaylussite       -5.00    -14.42   -9.42  CaNa2(CO3)2:5H2O
-	Glaserite        -2.65     -6.45   -3.80  NaK3(SO4)2
-	Glauberite        0.00     -5.25   -5.25  Na2Ca(SO4)2
-	Gypsum            0.00     -4.58   -4.58  CaSO4:2H2O
-	H2O(g)           -1.67     -0.17    1.50  H2O
-	Halite            0.00      1.57    1.57  NaCl
-	Hexahydrite      -0.34     -1.97   -1.63  MgSO4:6H2O
-	Kainite          -1.18     -1.38   -0.19  KMgClSO4:3H2O
-	Kalicinite       -4.91    -14.97  -10.06  KHCO3
-	Kieserite        -1.00     -1.12   -0.12  MgSO4:H2O
-	Labile_S         -0.92     -6.59   -5.67  Na4Ca(SO4)3:2H2O
-	Leonhardite      -0.75     -1.63   -0.89  MgSO4:4H2O
-	Leonite          -1.62     -5.60   -3.98  K2Mg(SO4)2:4H2O
-	Magnesite         2.71     -5.12   -7.83  MgCO3
-	Mirabilite       -1.49     -2.70   -1.21  Na2SO4:10H2O
-	Misenite        -58.00    -68.81  -10.81  K8H6(SO4)7
-	Nahcolite        -2.75    -13.49  -10.74  NaHCO3
-	Natron           -6.04     -6.87   -0.82  Na2CO3:10H2O
-	Nesquehonite     -0.46     -5.63   -5.17  MgCO3:3H2O
-	Pentahydrite     -0.52     -1.80   -1.28  MgSO4:5H2O
-	Pirssonite       -4.68    -13.91   -9.23  Na2Ca(CO3)2:2H2O
-	Polyhalite        0.00    -13.74  -13.74  K2MgCa2(SO4)4:2H2O
-	Portlandite      -9.74    -14.93   -5.19  Ca(OH)2
-	Schoenite        -1.61     -5.94   -4.33  K2Mg(SO4)2:6H2O
-	Sylvite          -0.81      0.09    0.90  KCl
-	Syngenite        -0.93     -8.38   -7.45  K2Ca(SO4)2:H2O
-	Trona            -7.61    -19.00  -11.38  Na3H(CO3)2:2H2O
-
-
-Reaction step 21.
-
-x Na K Mg Ca Cl S 
- 1.0421e+002  2.0679e+000  2.0788e-001  2.7708e+000  3.2956e-003  6.0991e+000  7.1233e-001 
-Using solution 1.	Black Sea water
-Using pure phase assemblage 1.	
-Using reaction 1.	
-
-Reaction 1.	
-
-	 3.000e-002 moles of the following reaction have been added:
-
-	                 Relative
-	Reactant            moles
-
-	H2O                 -1.00000
-
-	                 Relative
-	Element             moles
-	H                   -2.00000
-	O                   -1.00000
-
--------------------------------Phase assemblage--------------------------------
-
-                                                      Moles in assemblage
-Phase               SI  log IAP  log K(T, P)   Initial       Final       Delta
-
-Anhydrite        -0.01    -4.23     -4.22   0.000e+000           0  0.000e+000
-Bischofite       -2.22     2.23      4.46   0.000e+000           0  0.000e+000
-CO2(g)           -3.50    -4.96     -1.46   1.000e+001  1.000e+001  4.575e-007
-Calcite           0.00    -8.41     -8.41   3.460e-004  3.391e-004 -6.885e-006
-Carnallite       -2.04     2.29      4.33   0.000e+000           0  0.000e+000
-Epsomite         -0.22    -2.10     -1.88   0.000e+000           0  0.000e+000
-Glauberite       -0.01    -5.26     -5.25   2.896e-004           0 -2.896e-004
-Gypsum            0.00    -4.58     -4.58   2.549e-003  2.505e-003 -4.397e-005
-Halite            0.00     1.57      1.57   2.313e-001  2.345e-001  3.211e-003
-Hexahydrite      -0.29    -1.93     -1.63   0.000e+000           0  0.000e+000
-Kieserite        -0.94    -1.06     -0.12   0.000e+000           0  0.000e+000
-Polyhalite        0.00   -13.74    -13.74   1.310e-003  1.483e-003  1.723e-004
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	Br               4.587e-002  4.401e-004
-	C                9.486e-003  9.102e-005
-	Ca               3.296e-003  3.162e-005
-	Cl               6.099e+000  5.853e-002
-	K                2.079e-001  1.995e-003
-	Mg               2.771e+000  2.659e-002
-	Na               2.068e+000  1.984e-002
-	S                7.123e-001  6.835e-003
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   7.401      Charge balance
-                                       pe  =   4.000      Adjusted to redox equilibrium
-       Specific Conductance (uS/cm, 25 oC) = 595226
-                          Density (g/cm3)  =   1.26243
-                               Volume (L)  =   0.01108
-                        Activity of water  =   0.671
-                           Ionic strength  =  1.117e+001
-                       Mass of water (kg)  =  9.596e-003
-                 Total alkalinity (eq/kg)  =  1.981e-002
-                       Total CO2 (mol/kg)  =  9.486e-003
-                      Temperature (deg C)  =  25.00
-                  Electrical balance (eq)  =  2.250e-003
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   1.52
-                               Iterations  =  32
-                         Gamma iterations  =   6
-                      Osmotic coefficient  =   1.86189
-                         Density of water  =   0.99706
-                                  Total H  = 1.065289e+000
-                                  Total O  = 5.602634e-001
-
-----------------------------Distribution of species----------------------------
-
-                                                    MacInnes  MacInnes
-                                MacInnes       Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
-
-   OH-            4.488e-006  1.703e-007    -5.348    -6.769    -1.421      9.36
-   H+             1.927e-009  3.968e-008    -8.715    -7.401     1.314      0.00
-   H2O            5.551e+001  6.707e-001     1.744    -0.173     0.000     18.07
-Br           4.587e-002
-   Br-            4.587e-002  6.158e-002    -1.339    -1.211     0.128     27.93
-C(4)         9.486e-003
-   MgCO3          7.371e-003  7.371e-003    -2.132    -2.132     0.000    -17.09
-   HCO3-          1.295e-003  8.439e-005    -2.888    -4.074    -1.186     47.60
-   CO3-2          8.171e-004  9.739e-008    -3.088    -7.011    -3.924     14.90
-   CO2            2.597e-006  1.096e-005    -5.585    -4.960     0.625     30.26
-Ca           3.296e-003
-   Ca+2           3.296e-003  4.029e-002    -2.482    -1.395     1.087    -12.33
-Cl           6.099e+000
-   Cl-            6.099e+000  4.594e+000     0.785     0.662    -0.123     20.71
-K            2.079e-001
-   K+             2.079e-001  2.502e-001    -0.682    -0.602     0.081     14.36
-Mg           2.771e+000
-   Mg+2           2.761e+000  8.931e+001     0.441     1.951     1.510    -15.57
-   MgCO3          7.371e-003  7.371e-003    -2.132    -2.132     0.000    -17.09
-   MgOH+          2.131e-003  2.344e-003    -2.671    -2.630     0.041     (0)  
-Na           2.068e+000
-   Na+            2.068e+000  8.088e+000     0.316     0.908     0.592      2.76
-S(6)         7.123e-001
-   SO4-2          7.123e-001  1.450e-003    -0.147    -2.839    -2.691     31.39
-   HSO4-          5.567e-009  5.479e-009    -8.254    -8.261    -0.007     42.44
-
-------------------------------Saturation indices-------------------------------
-
-	Phase               SI   log IAP   log K(298 K,   1 atm)
-
-	Anhydrite        -0.01     -4.23   -4.22  CaSO4
-	Aragonite        -0.19     -8.41   -8.22  CaCO3
-	Arcanite         -2.27     -4.04   -1.78  K2SO4
-	Bischofite       -2.22      2.23    4.46  MgCl2:6H2O
-	Bloedite         -0.26     -2.60   -2.35  Na2Mg(SO4)2:4H2O
-	Brucite          -0.71    -11.59  -10.88  Mg(OH)2
-	Burkeite         -6.47     -7.24   -0.77  Na6CO3(SO4)2
-	Calcite           0.00     -8.41   -8.41  CaCO3
-	Carnallite       -2.04      2.29    4.33  KMgCl3:6H2O
-	CO2(g)           -3.50     -4.96   -1.46  CO2	 Pressure   0.0 atm, phi 1.000.
-	Dolomite          3.62    -13.47  -17.08  CaMg(CO3)2
-	Epsomite         -0.22     -2.10   -1.88  MgSO4:7H2O
-	Gaylussite       -5.05    -14.47   -9.42  CaNa2(CO3)2:5H2O
-	Glaserite        -2.77     -6.57   -3.80  NaK3(SO4)2
-	Glauberite       -0.01     -5.26   -5.25  Na2Ca(SO4)2
-	Gypsum            0.00     -4.58   -4.58  CaSO4:2H2O
-	H2O(g)           -1.68     -0.17    1.50  H2O
-	Halite            0.00      1.57    1.57  NaCl
-	Hexahydrite      -0.29     -1.93   -1.63  MgSO4:6H2O
-	Kainite          -1.15     -1.35   -0.19  KMgClSO4:3H2O
-	Kalicinite       -4.96    -15.01  -10.06  KHCO3
-	Kieserite        -0.94     -1.06   -0.12  MgSO4:H2O
-	Labile_S         -0.95     -6.63   -5.67  Na4Ca(SO4)3:2H2O
-	Leonhardite      -0.69     -1.58   -0.89  MgSO4:4H2O
-	Leonite          -1.64     -5.62   -3.98  K2Mg(SO4)2:4H2O
-	Magnesite         2.77     -5.06   -7.83  MgCO3
-	Mirabilite       -1.54     -2.76   -1.21  Na2SO4:10H2O
-	Misenite        -58.29    -69.09  -10.81  K8H6(SO4)7
-	Nahcolite        -2.76    -13.51  -10.74  NaHCO3
-	Natron           -6.11     -6.93   -0.82  Na2CO3:10H2O
-	Nesquehonite     -0.41     -5.58   -5.17  MgCO3:3H2O
-	Pentahydrite     -0.47     -1.76   -1.28  MgSO4:5H2O
-	Pirssonite       -4.71    -13.95   -9.23  Na2Ca(CO3)2:2H2O
-	Polyhalite        0.00    -13.74  -13.74  K2MgCa2(SO4)4:2H2O
-	Portlandite      -9.74    -14.93   -5.19  Ca(OH)2
-	Schoenite        -1.64     -5.97   -4.33  K2Mg(SO4)2:6H2O
-	Sylvite          -0.84      0.06    0.90  KCl
-	Syngenite        -1.00     -8.45   -7.45  K2Ca(SO4)2:H2O
-	Trona            -7.66    -19.05  -11.38  Na3H(CO3)2:2H2O
-
-
-Reaction step 22.
-
-WARNING: Maximum iterations exceeded, 200
-
-WARNING: Numerical method failed with this set of convergence parameters.
-
-WARNING: Trying smaller step size, pe step size 10, 5 ... 
-
-x Na K Mg Ca Cl S 
- 1.0963e+002  1.9090e+000  1.9161e-001  2.9014e+000  3.1326e-003  6.1499e+000  7.2135e-001 
-Using solution 1.	Black Sea water
-Using pure phase assemblage 1.	
-Using reaction 1.	
-
-Reaction 1.	
-
-	 3.000e-002 moles of the following reaction have been added:
-
-	                 Relative
-	Reactant            moles
-
-	H2O                 -1.00000
-
-	                 Relative
-	Element             moles
-	H                   -2.00000
-	O                   -1.00000
-
--------------------------------Phase assemblage--------------------------------
-
-                                                      Moles in assemblage
-Phase               SI  log IAP  log K(T, P)   Initial       Final       Delta
-
-Anhydrite         0.00    -4.22     -4.22   0.000e+000  1.713e-003  1.713e-003
-Bischofite       -2.15     2.31      4.46   0.000e+000           0  0.000e+000
-CO2(g)           -3.50    -4.96     -1.46   1.000e+001  1.000e+001  5.226e-007
-Calcite           0.00    -8.41     -8.41   3.391e-004  3.334e-004 -5.702e-006
-Carnallite       -1.98     2.35      4.33   0.000e+000           0  0.000e+000
-Epsomite         -0.19    -2.07     -1.88   0.000e+000           0  0.000e+000
-Glauberite       -0.04    -5.29     -5.25   0.000e+000           0  0.000e+000
-Gypsum            0.00    -4.58     -4.58   2.505e-003  5.543e-004 -1.951e-003
-Halite            0.00     1.57      1.57   2.345e-001  2.370e-001  2.431e-003
-Hexahydrite      -0.26    -1.90     -1.63   0.000e+000           0  0.000e+000
-Kieserite        -0.88    -1.01     -0.12   0.000e+000           0  0.000e+000
-Polyhalite        0.00   -13.74    -13.74   1.483e-003  1.606e-003  1.235e-004
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	Br               4.825e-002  4.401e-004
-	C                1.055e-002  9.620e-005
-	Ca               3.133e-003  2.857e-005
-	Cl               6.150e+000  5.609e-002
-	K                1.916e-001  1.748e-003
-	Mg               2.901e+000  2.646e-002
-	Na               1.909e+000  1.741e-002
-	S                7.214e-001  6.580e-003
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   7.387      Charge balance
-                                       pe  =   4.000      Adjusted to redox equilibrium
-       Specific Conductance (uS/cm, 25 oC) = 605485
-                          Density (g/cm3)  =   1.26479
-                               Volume (L)  =   0.01053
-                        Activity of water  =   0.664
-                           Ionic strength  =  1.138e+001
-                       Mass of water (kg)  =  9.121e-003
-                 Total alkalinity (eq/kg)  =  2.209e-002
-                       Total CO2 (mol/kg)  =  1.055e-002
-                      Temperature (deg C)  =  25.00
-                  Electrical balance (eq)  =  2.250e-003
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   1.59
-                               Iterations  =  12
-                         Gamma iterations  =  12
-                      Osmotic coefficient  =   1.90536
-                         Density of water  =   0.99706
-                                  Total H  = 1.012599e+000
-                                  Total O  = 5.329111e-001
-
-----------------------------Distribution of species----------------------------
-
-                                                    MacInnes  MacInnes
-                                MacInnes       Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
-
-   OH-            4.792e-006  1.631e-007    -5.319    -6.787    -1.468      9.59
-   H+             1.844e-009  4.101e-008    -8.734    -7.387     1.347      0.00
-   H2O            5.551e+001  6.640e-001     1.744    -0.178     0.000     18.07
-Br           4.825e-002
-   Br-            4.825e-002  6.605e-002    -1.316    -1.180     0.136     27.96
-C(4)         1.055e-002
-   MgCO3          8.269e-003  8.269e-003    -2.083    -2.083     0.000    -17.09
-   HCO3-          1.345e-003  8.084e-005    -2.871    -4.092    -1.221     48.02
-   CO3-2          9.309e-004  9.026e-008    -3.031    -7.044    -4.013     15.14
-   CO2            2.543e-006  1.096e-005    -5.595    -4.960     0.635     30.26
-Ca           3.133e-003
-   Ca+2           3.133e-003  4.348e-002    -2.504    -1.362     1.142    -12.25
-Cl           6.150e+000
-   Cl-            6.150e+000  4.675e+000     0.789     0.670    -0.119     20.73
-K            1.916e-001
-   K+             1.916e-001  2.382e-001    -0.718    -0.623     0.095     14.45
-Mg           2.901e+000
-   Mg+2           2.891e+000  1.081e+002     0.461     2.034     1.573    -15.48
-   MgCO3          8.269e-003  8.269e-003    -2.083    -2.083     0.000    -17.09
-   MgOH+          2.339e-003  2.718e-003    -2.631    -2.566     0.065     (0)  
-Na           1.909e+000
-   Na+            1.909e+000  7.948e+000     0.281     0.900     0.619      2.81
-S(6)         7.214e-001
-   SO4-2          7.214e-001  1.370e-003    -0.142    -2.863    -2.721     31.56
-   HSO4-          5.196e-009  5.354e-009    -8.284    -8.271     0.013     42.45
-
-------------------------------Saturation indices-------------------------------
-
-	Phase               SI   log IAP   log K(298 K,   1 atm)
-
-	Anhydrite         0.00     -4.22   -4.22  CaSO4
-	Aragonite        -0.19     -8.41   -8.22  CaCO3
-	Arcanite         -2.33     -4.11   -1.78  K2SO4
-	Bischofite       -2.15      2.31    4.46  MgCl2:6H2O
-	Bloedite         -0.26     -2.60   -2.35  Na2Mg(SO4)2:4H2O
-	Brucite          -0.66    -11.54  -10.88  Mg(OH)2
-	Burkeite         -6.60     -7.37   -0.77  Na6CO3(SO4)2
-	Calcite           0.00     -8.41   -8.41  CaCO3
-	Carnallite       -1.98      2.35    4.33  KMgCl3:6H2O
-	CO2(g)           -3.50     -4.96   -1.46  CO2	 Pressure   0.0 atm, phi 1.000.
-	Dolomite          3.67    -13.42  -17.08  CaMg(CO3)2
-	Epsomite         -0.19     -2.07   -1.88  MgSO4:7H2O
-	Gaylussite       -5.12    -14.54   -9.42  CaNa2(CO3)2:5H2O
-	Glaserite        -2.89     -6.70   -3.80  NaK3(SO4)2
-	Glauberite       -0.04     -5.29   -5.25  Na2Ca(SO4)2
-	Gypsum            0.00     -4.58   -4.58  CaSO4:2H2O
-	H2O(g)           -1.68     -0.18    1.50  H2O
-	Halite            0.00      1.57    1.57  NaCl
-	Hexahydrite      -0.26     -1.90   -1.63  MgSO4:6H2O
-	Kainite          -1.12     -1.32   -0.19  KMgClSO4:3H2O
-	Kalicinite       -5.00    -15.05  -10.06  KHCO3
-	Kieserite        -0.88     -1.01   -0.12  MgSO4:H2O
-	Labile_S         -1.03     -6.71   -5.67  Na4Ca(SO4)3:2H2O
-	Leonhardite      -0.65     -1.54   -0.89  MgSO4:4H2O
-	Leonite          -1.67     -5.65   -3.98  K2Mg(SO4)2:4H2O
-	Magnesite         2.82     -5.01   -7.83  MgCO3
-	Mirabilite       -1.63     -2.84   -1.21  Na2SO4:10H2O
-	Misenite        -58.54    -69.35  -10.81  K8H6(SO4)7
-	Nahcolite        -2.79    -13.53  -10.74  NaHCO3
-	Natron           -6.20     -7.02   -0.82  Na2CO3:10H2O
-	Nesquehonite     -0.38     -5.54   -5.17  MgCO3:3H2O
-	Pentahydrite     -0.43     -1.72   -1.28  MgSO4:5H2O
-	Pirssonite       -4.77    -14.01   -9.23  Na2Ca(CO3)2:2H2O
-	Polyhalite        0.00    -13.74  -13.74  K2MgCa2(SO4)4:2H2O
-	Portlandite      -9.75    -14.94   -5.19  Ca(OH)2
-	Schoenite        -1.68     -6.01   -4.33  K2Mg(SO4)2:6H2O
-	Sylvite          -0.85      0.05    0.90  KCl
-	Syngenite        -1.06     -8.51   -7.45  K2Ca(SO4)2:H2O
-	Trona            -7.75    -19.13  -11.38  Na3H(CO3)2:2H2O
-
-
-Reaction step 23.
-
-x Na K Mg Ca Cl S 
- 1.1633e+002  1.7209e+000  1.7649e-001  3.0651e+000  2.8412e-003  6.2206e+000  7.3674e-001 
-Using solution 1.	Black Sea water
-Using pure phase assemblage 1.	
-Using reaction 1.	
-
-Reaction 1.	
-
-	 3.000e-002 moles of the following reaction have been added:
-
-	                 Relative
-	Reactant            moles
-
-	H2O                 -1.00000
-
-	                 Relative
-	Element             moles
-	H                   -2.00000
-	O                   -1.00000
-
--------------------------------Phase assemblage--------------------------------
-
-                                                      Moles in assemblage
-Phase               SI  log IAP  log K(T, P)   Initial       Final       Delta
-
-Anhydrite         0.00    -4.22     -4.22   1.713e-003  2.052e-003  3.394e-004
-Bischofite       -2.06     2.40      4.46   0.000e+000           0  0.000e+000
-CO2(g)           -3.50    -4.96     -1.46   1.000e+001  1.000e+001  7.772e-007
-Calcite           0.00    -8.41     -8.41   3.334e-004  3.219e-004 -1.151e-005
-Carnallite       -1.89     2.44      4.33   0.000e+000           0  0.000e+000
-Epsomite         -0.16    -2.04     -1.88   0.000e+000           0  0.000e+000
-Glauberite       -0.09    -5.34     -5.25   0.000e+000           0  0.000e+000
-Gypsum           -0.01    -4.59     -4.58   5.543e-004           0 -5.543e-004
-Halite            0.00     1.57      1.57   2.370e-001  2.396e-001  2.619e-003
-Hexahydrite      -0.22    -1.85     -1.63   0.000e+000           0  0.000e+000
-Kieserite        -0.81    -0.94     -0.12   0.000e+000           0  0.000e+000
-Polyhalite        0.00   -13.74    -13.74   1.606e-003  1.721e-003  1.152e-004
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	Br               5.120e-002  4.401e-004
-	C                1.244e-002  1.069e-004
-	Ca               2.841e-003  2.442e-005
-	Cl               6.221e+000  5.348e-002
-	K                1.765e-001  1.517e-003
-	Mg               3.065e+000  2.635e-002
-	Na               1.721e+000  1.479e-002
-	S                7.367e-001  6.333e-003
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   7.376      Charge balance
-                                       pe  =   4.000      Adjusted to redox equilibrium
-       Specific Conductance (uS/cm, 25 oC) = 620182
-                          Density (g/cm3)  =   1.26827
-                               Volume (L)  =   0.00993
-                        Activity of water  =   0.655
-                           Ionic strength  =  1.167e+001
-                       Mass of water (kg)  =  8.597e-003
-                 Total alkalinity (eq/kg)  =  2.611e-002
-                       Total CO2 (mol/kg)  =  1.244e-002
-                      Temperature (deg C)  =  25.00
-                  Electrical balance (eq)  =  2.250e-003
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   1.66
-                               Iterations  =  41
-                         Gamma iterations  =   7
-                      Osmotic coefficient  =   1.96085
-                         Density of water  =   0.99706
-                                  Total H  = 9.543554e-001
-                                  Total O  = 5.028376e-001
-
-----------------------------Distribution of species----------------------------
-
-                                                    MacInnes  MacInnes
-                                MacInnes       Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
-
-   OH-            5.262e-006  1.567e-007    -5.279    -6.805    -1.526      9.89
-   H+             1.708e-009  4.211e-008    -8.767    -7.376     1.392      0.00
-   H2O            5.551e+001  6.550e-001     1.744    -0.184     0.000     18.07
-Br           5.120e-002
-   Br-            5.120e-002  7.185e-002    -1.291    -1.144     0.147     28.00
-C(4)         1.244e-002
-   MgCO3          9.875e-003  9.875e-003    -2.005    -2.005     0.000    -17.09
-   HCO3-          1.440e-003  7.767e-005    -2.842    -4.110    -1.268     48.57
-   CO3-2          1.123e-003  8.445e-008    -2.950    -7.073    -4.124     15.46
-   CO2            2.469e-006  1.096e-005    -5.608    -4.960     0.647     30.26
-Ca           2.841e-003
-   Ca+2           2.841e-003  4.647e-002    -2.547    -1.333     1.214    -12.14
-Cl           6.221e+000
-   Cl-            6.221e+000  4.787e+000     0.794     0.680    -0.114     20.76
-K            1.765e-001
-   K+             1.765e-001  2.284e-001    -0.753    -0.641     0.112     14.58
-Mg           3.065e+000
-   Mg+2           3.053e+000  1.380e+002     0.485     2.140     1.655    -15.35
-   MgCO3          9.875e-003  9.875e-003    -2.005    -2.005     0.000    -17.09
-   MgOH+          2.675e-003  3.332e-003    -2.573    -2.477     0.095     (0)  
-Na           1.721e+000
-   Na+            1.721e+000  7.762e+000     0.236     0.890     0.654      2.88
-S(6)         7.367e-001
-   SO4-2          7.367e-001  1.282e-003    -0.133    -2.892    -2.759     31.77
-   HSO4-          4.725e-009  5.143e-009    -8.326    -8.289     0.037     42.47
-
-------------------------------Saturation indices-------------------------------
-
-	Phase               SI   log IAP   log K(298 K,   1 atm)
-
-	Anhydrite         0.00     -4.22   -4.22  CaSO4
-	Aragonite        -0.19     -8.41   -8.22  CaCO3
-	Arcanite         -2.40     -4.17   -1.78  K2SO4
-	Bischofite       -2.06      2.40    4.46  MgCl2:6H2O
-	Bloedite         -0.25     -2.60   -2.35  Na2Mg(SO4)2:4H2O
-	Brucite          -0.59    -11.47  -10.88  Mg(OH)2
-	Burkeite         -6.75     -7.52   -0.77  Na6CO3(SO4)2
-	Calcite           0.00     -8.41   -8.41  CaCO3
-	Carnallite       -1.89      2.44    4.33  KMgCl3:6H2O
-	CO2(g)           -3.50     -4.96   -1.46  CO2	 Pressure   0.0 atm, phi 1.000.
-	Dolomite          3.74    -13.34  -17.08  CaMg(CO3)2
-	Epsomite         -0.16     -2.04   -1.88  MgSO4:7H2O
-	Gaylussite       -5.20    -14.62   -9.42  CaNa2(CO3)2:5H2O
-	Glaserite        -3.01     -6.82   -3.80  NaK3(SO4)2
-	Glauberite       -0.09     -5.34   -5.25  Na2Ca(SO4)2
-	Gypsum           -0.01     -4.59   -4.58  CaSO4:2H2O
-	H2O(g)           -1.69     -0.18    1.50  H2O
-	Halite            0.00      1.57    1.57  NaCl
-	Hexahydrite      -0.22     -1.85   -1.63  MgSO4:6H2O
-	Kainite          -1.07     -1.26   -0.19  KMgClSO4:3H2O
-	Kalicinite       -5.03    -15.09  -10.06  KHCO3
-	Kieserite        -0.81     -0.94   -0.12  MgSO4:H2O
-	Labile_S         -1.14     -6.82   -5.67  Na4Ca(SO4)3:2H2O
-	Leonhardite      -0.60     -1.49   -0.89  MgSO4:4H2O
-	Leonite          -1.68     -5.66   -3.98  K2Mg(SO4)2:4H2O
-	Magnesite         2.90     -4.93   -7.83  MgCO3
-	Mirabilite       -1.74     -2.95   -1.21  Na2SO4:10H2O
-	Misenite        -58.82    -69.63  -10.81  K8H6(SO4)7
-	Nahcolite        -2.82    -13.56  -10.74  NaHCO3
-	Natron           -6.31     -7.13   -0.82  Na2CO3:10H2O
-	Nesquehonite     -0.32     -5.48   -5.17  MgCO3:3H2O
-	Pentahydrite     -0.39     -1.67   -1.28  MgSO4:5H2O
-	Pirssonite       -4.83    -14.07   -9.23  Na2Ca(CO3)2:2H2O
-	Polyhalite        0.00    -13.74  -13.74  K2MgCa2(SO4)4:2H2O
-	Portlandite      -9.75    -14.94   -5.19  Ca(OH)2
-	Schoenite        -1.70     -6.03   -4.33  K2Mg(SO4)2:6H2O
-	Sylvite          -0.86      0.04    0.90  KCl
-	Syngenite        -1.14     -8.58   -7.45  K2Ca(SO4)2:H2O
-	Trona            -7.84    -19.22  -11.38  Na3H(CO3)2:2H2O
-
-
-------------------
-End of simulation.
-------------------
-
-------------------------------------
-Reading input data for simulation 2.
-------------------------------------
-
--------------------------------
-End of Run after 1.377 Seconds.
--------------------------------
-
diff --git a/examples_pc/ex18.out b/examples_pc/ex18.out
deleted file mode 100644
index 2fefafbd..00000000
--- a/examples_pc/ex18.out
+++ /dev/null
@@ -1,560 +0,0 @@
-   Input file: ..\examples\ex18
-  Output file: ex18.out
-Database file: ..\database\phreeqc.dat
-
-------------------
-Reading data base.
-------------------
-
-	SOLUTION_MASTER_SPECIES
-	SOLUTION_SPECIES
-	PHASES
-	EXCHANGE_MASTER_SPECIES
-	EXCHANGE_SPECIES
-	SURFACE_MASTER_SPECIES
-	SURFACE_SPECIES
-	RATES
-	END
-------------------------------------
-Reading input data for simulation 1.
-------------------------------------
-
-	TITLE Example 18.--Inverse modeling of Madison aquifer
-	SOLUTION 1 Recharge number 3
-	        units   mmol/kgw
-	        temp    9.9
-	        pe      0.
-	        pH      7.55
-	        Ca      1.2
-	        Mg      1.01
-	        Na      0.02
-	        K       0.02
-	        Fe(2)   0.001
-	        Cl      0.02
-	        S(6)    0.16
-	        S(-2)   0
-	        C(4)    4.30
-	        isotope      13C     -7.0    1.4    
-	        isotope      34S     9.7     0.9    
-	SOLUTION 2 Mysse
-	        units   mmol/kgw
-	        temp    63.
-	        pH      6.61
-	        pe      0.      
-	        redox   S(6)/S(-2)
-	        Ca      11.28
-	        Mg      4.54
-	        Na      31.89
-	        K       2.54
-	        Fe(2)   0.0004
-	        Cl      17.85
-	        S(6)    19.86
-	        S(-2)   0.26
-	        C(4)    6.87
-	        isotope      13C     -2.3    0.2   
-	        isotope      34S(6)  16.3    1.5   
-	        isotope      34S(-2) -22.1   7     
-	INVERSE_MODELING 1
-	        solutions 1 2 
-	        uncertainty 0.05
-	        range
-	        isotopes
-	                13C
-	                34S
-	        balances
-	                Fe(2)   1.0
-	                ph      0.1
-	        phases
-	                Dolomite        dis     13C     3.0     2
-	                Calcite         pre     13C     -1.5    1
-	                Anhydrite       dis     34S     13.5    2
-	                CH2O            dis     13C     -25.0   5
-	                Goethite
-	                Pyrite          pre     34S     -22.    2
-	                CaX2            pre
-	                Ca.75Mg.25X2    pre
-	                MgX2            pre
-	                NaX
-	                Halite
-	                Sylvite
-	PHASES
-	   Sylvite
-	        KCl = K+ + Cl-
-	        log_k  0.0
-	   CH2O
-	        CH2O + H2O = CO2 + 4H+ + 4e-
-	        log_k  0.0
-	EXCHANGE_SPECIES
-	        0.75Ca+2 + 0.25Mg+2 + 2X- = Ca.75Mg.25X2
-	        log_k   0.0
-	END
------
-TITLE
------
-
- Example 18.--Inverse modeling of Madison aquifer
-
--------------------------------------------
-Beginning of initial solution calculations.
--------------------------------------------
-
-Initial solution 1.	Recharge number 3
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	C(4)             4.300e-003  4.300e-003
-	Ca               1.200e-003  1.200e-003
-	Cl               2.000e-005  2.000e-005
-	Fe(2)            1.000e-006  1.000e-006
-	K                2.000e-005  2.000e-005
-	Mg               1.010e-003  1.010e-003
-	Na               2.000e-005  2.000e-005
-	S(6)             1.600e-004  1.600e-004
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   7.550    
-                                       pe  =   0.000    
-       Specific Conductance (uS/cm, 9 oC) = 272
-                          Density (g/cm3)  =   0.99999
-                               Volume (L)  =   1.00057
-                        Activity of water  =   1.000
-                           Ionic strength  =  6.547e-003
-                       Mass of water (kg)  =  1.000e+000
-                 Total alkalinity (eq/kg)  =  4.016e-003
-                       Total CO2 (mol/kg)  =  4.300e-003
-                      Temperature (deg C)  =   9.90
-                  Electrical balance (eq)  =  1.061e-004
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   1.24
-                               Iterations  =   8
-                                  Total H  = 1.110164e+002
-                                  Total O  = 5.551946e+001
-
-----------------------------Distribution of species----------------------------
-
-                                               Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
-
-   OH-            1.126e-007  1.034e-007    -6.948    -6.985    -0.037     -4.98
-   H+             3.038e-008  2.818e-008    -7.517    -7.550    -0.033      0.00
-   H2O            5.551e+001  9.999e-001     1.744    -0.000     0.000     18.02
-C(4)         4.300e-003
-   HCO3-          3.929e-003  3.622e-003    -2.406    -2.441    -0.035     23.01
-   CO2            2.970e-004  2.974e-004    -3.527    -3.527     0.001     35.36
-   MgHCO3+        3.098e-005  2.848e-005    -4.509    -4.545    -0.036      4.93
-   CaHCO3+        3.026e-005  2.793e-005    -4.519    -4.554    -0.035      8.96
-   CO3-2          5.766e-006  4.167e-006    -5.239    -5.380    -0.141     -6.79
-   CaCO3          4.729e-006  4.736e-006    -5.325    -5.325     0.001    -14.66
-   MgCO3          2.207e-006  2.210e-006    -5.656    -5.656     0.001    -17.07
-   FeHCO3+        2.086e-007  1.919e-007    -6.681    -6.717    -0.036     (0)  
-   NaHCO3         1.719e-007  1.721e-007    -6.765    -6.764     0.001     19.41
-   FeCO3          5.287e-008  5.295e-008    -7.277    -7.276     0.001     (0)  
-   NaCO3-         3.459e-010  3.190e-010    -9.461    -9.496    -0.035     -2.67
-Ca           1.200e-003
-   Ca+2           1.152e-003  8.322e-004    -2.939    -3.080    -0.141    -18.31
-   CaHCO3+        3.026e-005  2.793e-005    -4.519    -4.554    -0.035      8.96
-   CaSO4          1.288e-005  1.290e-005    -4.890    -4.889     0.001      6.78
-   CaCO3          4.729e-006  4.736e-006    -5.325    -5.325     0.001    -14.66
-   CaOH+          5.327e-009  4.900e-009    -8.274    -8.310    -0.036     (0)  
-   CaHSO4+        2.152e-012  1.980e-012   -11.667   -11.703    -0.036     (0)  
-Cl           2.000e-005
-   Cl-            2.000e-005  1.838e-005    -4.699    -4.736    -0.037     17.40
-   FeCl+          1.461e-011  1.344e-011   -10.835   -10.872    -0.036     (0)  
-Fe(2)        1.000e-006
-   Fe+2           7.296e-007  5.297e-007    -6.137    -6.276    -0.139    -23.19
-   FeHCO3+        2.086e-007  1.919e-007    -6.681    -6.717    -0.036     (0)  
-   FeCO3          5.287e-008  5.295e-008    -7.277    -7.276     0.001     (0)  
-   FeSO4          6.907e-009  6.917e-009    -8.161    -8.160     0.001     (0)  
-   FeOH+          1.965e-009  1.811e-009    -8.707    -8.742    -0.036     (0)  
-   FeCl+          1.461e-011  1.344e-011   -10.835   -10.872    -0.036     (0)  
-   Fe(OH)2        1.369e-013  1.371e-013   -12.864   -12.863     0.001     (0)  
-   FeHSO4+        1.370e-015  1.260e-015   -14.863   -14.900    -0.036     (0)  
-   Fe(OH)3-       1.677e-016  1.545e-016   -15.775   -15.811    -0.036     (0)  
-H(0)         1.316e-018
-   H2             6.579e-019  6.588e-019   -18.182   -18.181     0.001     28.63
-K            2.000e-005
-   K+             1.999e-005  1.837e-005    -4.699    -4.736    -0.037      8.43
-   KSO4-          1.042e-008  9.604e-009    -7.982    -8.018    -0.035     (0)  
-Mg           1.010e-003
-   Mg+2           9.661e-004  7.009e-004    -3.015    -3.154    -0.139    -21.10
-   MgHCO3+        3.098e-005  2.848e-005    -4.509    -4.545    -0.036      4.93
-   MgSO4          1.070e-005  1.071e-005    -4.971    -4.970     0.001      5.11
-   MgCO3          2.207e-006  2.210e-006    -5.656    -5.656     0.001    -17.07
-   MgOH+          2.324e-008  2.147e-008    -7.634    -7.668    -0.034     (0)  
-Na           2.000e-005
-   Na+            1.982e-005  1.825e-005    -4.703    -4.739    -0.036     -2.33
-   NaHCO3         1.719e-007  1.721e-007    -6.765    -6.764     0.001     19.41
-   NaSO4-         8.809e-009  8.122e-009    -8.055    -8.090    -0.035     18.16
-   NaCO3-         3.459e-010  3.190e-010    -9.461    -9.496    -0.035     -2.67
-   NaOH           1.885e-022  1.888e-022   -21.725   -21.724     0.001     (0)  
-O(0)         0.000e+000
-   O2             0.000e+000  0.000e+000   -61.151   -61.151     0.001     28.94
-S(6)         1.600e-004
-   SO4-2          1.364e-004  9.822e-005    -3.865    -4.008    -0.143     11.51
-   CaSO4          1.288e-005  1.290e-005    -4.890    -4.889     0.001      6.78
-   MgSO4          1.070e-005  1.071e-005    -4.971    -4.970     0.001      5.11
-   KSO4-          1.042e-008  9.604e-009    -7.982    -8.018    -0.035     (0)  
-   NaSO4-         8.809e-009  8.122e-009    -8.055    -8.090    -0.035     18.16
-   FeSO4          6.907e-009  6.917e-009    -8.161    -8.160     0.001     (0)  
-   HSO4-          2.151e-010  1.978e-010    -9.667    -9.704    -0.036     38.92
-   CaHSO4+        2.152e-012  1.980e-012   -11.667   -11.703    -0.036     (0)  
-   FeHSO4+        1.370e-015  1.260e-015   -14.863   -14.900    -0.036     (0)  
-
-------------------------------Saturation indices-------------------------------
-
-	Phase               SI   log IAP   log K(283 K,   1 atm)
-
-	Anhydrite        -2.97     -7.09   -4.12  CaSO4
-	Aragonite        -0.21     -8.46   -8.25  CaCO3
-	Calcite          -0.05     -8.46   -8.41  CaCO3
-	CH2O            -33.73    -33.73    0.00  CH2O
-	CO2(g)           -2.26     -3.53   -1.27  CO2
-	Dolomite         -0.27    -16.99  -16.72  CaMg(CO3)2
-	Gypsum           -2.50     -7.09   -4.59  CaSO4:2H2O
-	H2(g)           -15.13    -18.18   -3.05  H2
-	H2O(g)           -1.91     -0.00    1.91  H2O
-	Halite          -11.01     -9.47    1.54  NaCl
-	Melanterite      -7.87    -10.28   -2.41  FeSO4:7H2O
-	O2(g)           -58.39    -61.15   -2.76  O2
-	Siderite         -0.86    -11.66  -10.79  FeCO3
-	Sylvite          -9.47     -9.47    0.00  KCl
-
-
-Initial solution 2.	Mysse
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	C(4)             6.870e-003  6.870e-003
-	Ca               1.128e-002  1.128e-002
-	Cl               1.785e-002  1.785e-002
-	Fe(2)            4.000e-007  4.000e-007
-	K                2.540e-003  2.540e-003
-	Mg               4.540e-003  4.540e-003
-	Na               3.189e-002  3.189e-002
-	S(-2)            2.600e-004  2.600e-004
-	S(6)             1.986e-002  1.986e-002
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   6.610    
-                                       pe  =   0.000    
-       Specific Conductance (uS/cm, 63 oC) = 10081
-                          Density (g/cm3)  =   0.98527
-                               Volume (L)  =   1.02100
-                        Activity of water  =   0.999
-                           Ionic strength  =  7.389e-002
-                       Mass of water (kg)  =  1.000e+000
-                 Total alkalinity (eq/kg)  =  5.299e-003
-                       Total CO2 (mol/kg)  =  6.870e-003
-                      Temperature (deg C)  =  63.00
-                  Electrical balance (eq)  =  3.202e-003
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   3.12
-                               Iterations  =   8
-                                  Total H  = 1.110179e+002
-                                  Total O  = 5.560453e+001
-
----------------------------------Redox couples---------------------------------
-
-	Redox couple             pe  Eh (volts)
-
-	S(-2)/S(6)          -3.6474     -0.2433
-
-----------------------------Distribution of species----------------------------
-
-                                               Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
-
-   OH-            5.980e-007  4.607e-007    -6.223    -6.337    -0.113     -3.62
-   H+             2.965e-007  2.455e-007    -6.528    -6.610    -0.082      0.00
-   H2O            5.551e+001  9.985e-001     1.744    -0.001     0.000     18.35
-C(4)         6.870e-003
-   HCO3-          4.604e-003  3.656e-003    -2.337    -2.437    -0.100     26.24
-   CO2            1.740e-003  1.770e-003    -2.759    -2.752     0.007     23.72
-   CaHCO3+        2.384e-004  1.909e-004    -3.623    -3.719    -0.097     10.66
-   NaHCO3         2.029e-004  2.064e-004    -3.693    -3.685     0.007     19.41
-   MgHCO3+        6.403e-005  4.976e-005    -4.194    -4.303    -0.109      6.11
-   CaCO3          1.595e-005  1.622e-005    -4.797    -4.790     0.007    -14.51
-   CO3-2          2.728e-006  1.085e-006    -5.564    -5.965    -0.401     -2.63
-   MgCO3          1.581e-006  1.608e-006    -5.801    -5.794     0.007    -17.09
-   NaCO3-         1.692e-007  1.343e-007    -6.772    -6.872    -0.100      1.12
-   FeHCO3+        1.149e-008  9.017e-009    -7.940    -8.045    -0.105     (0)  
-   FeCO3          6.311e-010  6.419e-010    -9.200    -9.193     0.007     (0)  
-Ca           1.128e-002
-   Ca+2           7.604e-003  3.039e-003    -2.119    -2.517    -0.398    -17.56
-   CaSO4          3.422e-003  3.481e-003    -2.466    -2.458     0.007      8.42
-   CaHCO3+        2.384e-004  1.909e-004    -3.623    -3.719    -0.097     10.66
-   CaCO3          1.595e-005  1.622e-005    -4.797    -4.790     0.007    -14.51
-   CaHSO4+        1.419e-008  1.113e-008    -7.848    -7.953    -0.105     (0)  
-   CaOH+          2.614e-009  2.051e-009    -8.583    -8.688    -0.105     (0)  
-Cl           1.785e-002
-   Cl-            1.785e-002  1.382e-002    -1.748    -1.859    -0.111     18.29
-   FeCl+          5.998e-010  4.707e-010    -9.222    -9.327    -0.105     (0)  
-Fe(2)        4.000e-007
-   Fe(HS)2        2.822e-007  2.871e-007    -6.549    -6.542     0.007     (0)  
-   Fe+2           6.004e-008  2.467e-008    -7.222    -7.608    -0.386    -19.91
-   FeSO4          3.995e-008  4.064e-008    -7.398    -7.391     0.007     (0)  
-   FeHCO3+        1.149e-008  9.017e-009    -7.940    -8.045    -0.105     (0)  
-   Fe(HS)3-       4.552e-009  3.572e-009    -8.342    -8.447    -0.105     (0)  
-   FeCO3          6.311e-010  6.419e-010    -9.200    -9.193     0.007     (0)  
-   FeCl+          5.998e-010  4.707e-010    -9.222    -9.327    -0.105     (0)  
-   FeOH+          4.987e-010  3.937e-010    -9.302    -9.405    -0.103     (0)  
-   Fe(OH)2        2.514e-013  2.557e-013   -12.600   -12.592     0.007     (0)  
-   FeHSO4+        1.151e-013  9.036e-014   -12.939   -13.044    -0.105     (0)  
-   Fe(OH)3-       6.814e-017  5.380e-017   -16.167   -16.269    -0.103     (0)  
-H(0)         1.182e-009
-   H2             5.912e-010  6.013e-010    -9.228    -9.221     0.007     28.58
-K            2.540e-003
-   K+             2.393e-003  1.848e-003    -2.621    -2.733    -0.112     10.02
-   KSO4-          1.473e-004  1.170e-004    -3.832    -3.932    -0.100     (0)  
-Mg           4.540e-003
-   MgSO4          2.380e-003  2.421e-003    -2.623    -2.616     0.007      6.77
-   Mg+2           2.094e-003  8.664e-004    -2.679    -3.062    -0.383    -22.47
-   MgHCO3+        6.403e-005  4.976e-005    -4.194    -4.303    -0.109      6.11
-   MgCO3          1.581e-006  1.608e-006    -5.801    -5.794     0.007    -17.09
-   MgOH+          3.332e-007  2.685e-007    -6.477    -6.571    -0.094     (0)  
-Na           3.189e-002
-   Na+            3.074e-002  2.426e-002    -1.512    -1.615    -0.103      0.16
-   NaSO4-         9.483e-004  7.531e-004    -3.023    -3.123    -0.100     17.89
-   NaHCO3         2.029e-004  2.064e-004    -3.693    -3.685     0.007     19.41
-   NaCO3-         1.692e-007  1.343e-007    -6.772    -6.872    -0.100      1.12
-   NaOH           1.099e-018  1.118e-018   -17.959   -17.952     0.007     (0)  
-O(0)         0.000e+000
-   O2             0.000e+000  0.000e+000   -63.070   -63.062     0.007     32.51
-S(-2)        2.600e-004
-   HS-            1.483e-004  1.143e-004    -3.829    -3.942    -0.113     21.39
-   H2S            1.111e-004  1.130e-004    -3.954    -3.947     0.007     37.26
-   Fe(HS)2        2.822e-007  2.871e-007    -6.549    -6.542     0.007     (0)  
-   Fe(HS)3-       4.552e-009  3.572e-009    -8.342    -8.447    -0.105     (0)  
-   S-2            1.456e-009  5.657e-010    -8.837    -9.247    -0.411     (0)  
-S(6)         1.986e-002
-   SO4-2          1.296e-002  5.003e-003    -1.887    -2.301    -0.413     16.30
-   CaSO4          3.422e-003  3.481e-003    -2.466    -2.458     0.007      8.42
-   MgSO4          2.380e-003  2.421e-003    -2.623    -2.616     0.007      6.77
-   NaSO4-         9.483e-004  7.531e-004    -3.023    -3.123    -0.100     17.89
-   KSO4-          1.473e-004  1.170e-004    -3.832    -3.932    -0.100     (0)  
-   HSO4-          3.883e-007  3.047e-007    -6.411    -6.516    -0.105     41.70
-   FeSO4          3.995e-008  4.064e-008    -7.398    -7.391     0.007     (0)  
-   CaHSO4+        1.419e-008  1.113e-008    -7.848    -7.953    -0.105     (0)  
-   FeHSO4+        1.151e-013  9.036e-014   -12.939   -13.044    -0.105     (0)  
-
-------------------------------Saturation indices-------------------------------
-
-	Phase               SI   log IAP   log K(336 K,   1 atm)
-
-	Anhydrite        -0.07     -4.82   -4.75  CaSO4
-	Aragonite         0.19     -8.48   -8.67  CaCO3
-	Calcite           0.31     -8.48   -8.79  CaCO3
-	CH2O            -14.60    -14.60    0.00  CH2O
-	CO2(g)           -0.97     -2.75   -1.79  CO2
-	Dolomite          0.36    -17.51  -17.87  CaMg(CO3)2
-	FeS(ppt)         -1.02     -4.94   -3.92  FeS
-	Gypsum           -0.15     -4.82   -4.67  CaSO4:2H2O
-	H2(g)            -6.08     -9.22   -3.14  H2
-	H2O(g)           -0.65     -0.00    0.65  H2O
-	H2S(g)           -2.62    -10.55   -7.94  H2S
-	Halite           -5.07     -3.47    1.59  NaCl
-	Mackinawite      -0.29     -4.94   -4.65  FeS
-	Melanterite      -8.06     -9.91   -1.85  FeSO4:7H2O
-	O2(g)           -59.99    -63.06   -3.07  O2
-	Pyrite            7.98     -9.57  -17.54  FeS2
-	Siderite         -2.48    -13.57  -11.10  FeCO3
-	Sulfur           -2.12      1.98    4.09  S
-	Sylvite          -4.59     -4.59    0.00  KCl
-
-
----------------------------------------------
-Beginning of inverse modeling 1 calculations.
----------------------------------------------
-
-Using Cl1 standard precision optimization routine.
-
-Solution 1: Recharge number 3
-
-                         Input          Delta    Input+Delta
-             pH     7.550e+000  +  0.000e+000  =  7.550e+000
-     Alkalinity     4.016e-003  +  1.061e-004  =  4.122e-003
-          C(-4)     0.000e+000  +  0.000e+000  =  0.000e+000
-           C(4)     4.300e-003  +  0.000e+000  =  4.300e-003
-             Ca     1.200e-003  +  0.000e+000  =  1.200e-003
-             Cl     2.000e-005  +  0.000e+000  =  2.000e-005
-          Fe(2)     1.000e-006  +  0.000e+000  =  1.000e-006
-          Fe(3)     0.000e+000  +  0.000e+000  =  0.000e+000
-           H(0)     0.000e+000  +  0.000e+000  =  0.000e+000
-              K     2.000e-005  +  0.000e+000  =  2.000e-005
-             Mg     1.010e-003  +  0.000e+000  =  1.010e-003
-             Na     2.000e-005  +  0.000e+000  =  2.000e-005
-           O(0)     0.000e+000  +  0.000e+000  =  0.000e+000
-          S(-2)     0.000e+000  +  0.000e+000  =  0.000e+000
-           S(6)     1.600e-004  +  0.000e+000  =  1.600e-004
-              X     0.000e+000  +  0.000e+000  =  0.000e+000
-        13C(-4)             -7  +           0  =          -7
-         13C(4)             -7  +           0  =          -7
-        34S(-2)            9.7  +           0  =         9.7
-         34S(6)            9.7  +           0  =         9.7
-
-Solution 2: Mysse
-
-                         Input          Delta    Input+Delta
-             pH     6.610e+000  +  0.000e+000  =  6.610e+000
-     Alkalinity     5.299e-003  +  0.000e+000  =  5.299e-003
-          C(-4)     0.000e+000  +  0.000e+000  =  0.000e+000
-           C(4)     6.870e-003  +  0.000e+000  =  6.870e-003
-             Ca     1.128e-002  +  0.000e+000  =  1.128e-002
-             Cl     1.785e-002  +  0.000e+000  =  1.785e-002
-          Fe(2)     4.000e-007  +  0.000e+000  =  4.000e-007
-          Fe(3)     0.000e+000  +  0.000e+000  =  0.000e+000
-           H(0)     1.182e-009  +  0.000e+000  =  1.182e-009
-              K     2.540e-003  +  0.000e+000  =  2.540e-003
-             Mg     4.540e-003  +  0.000e+000  =  4.540e-003
-             Na     3.189e-002  + -1.216e-003  =  3.067e-002
-           O(0)     0.000e+000  +  0.000e+000  =  0.000e+000
-          S(-2)     2.600e-004  +  0.000e+000  =  2.600e-004
-           S(6)     1.986e-002  +  9.930e-004  =  2.085e-002
-              X     0.000e+000  +  0.000e+000  =  0.000e+000
-        13C(-4)           -2.3  +           0  =        -2.3
-         13C(4)           -2.3  +           0  =        -2.3
-        34S(-2)          -22.1  +           0  =       -22.1
-         34S(6)           16.3  +           0  =        16.3
-
-Isotopic composition of phases:
-   13C Dolomite              3  +           0  =           3
-    13C Calcite           -1.5  +           0  =        -1.5
-  34S Anhydrite           13.5  +   -0.704733  =     12.7953
-       13C CH2O            -25  +     3.85425  =    -21.1457
-     34S Pyrite            -22  +           2  =         -20
-
-Solution fractions:                   Minimum        Maximum
-   Solution   1     1.000e+000     9.999e-001     1.000e+000
-   Solution   2     1.000e+000     1.000e+000     1.000e+000
-
-Phase mole transfers:                 Minimum        Maximum
-       Dolomite     1.120e-002     1.022e-002     1.195e-002   CaMg(CO3)2
-        Calcite    -2.404e-002    -2.597e-002    -2.111e-002   CaCO3
-      Anhydrite     2.292e-002     2.036e-002     2.377e-002   CaSO4
-           CH2O     4.208e-003     2.467e-003     5.795e-003   CH2O
-       Goethite     9.829e-004     5.106e-004     1.414e-003   FeOOH
-         Pyrite    -9.835e-004    -1.413e-003    -5.123e-004   FeS2
-           MgX2    -7.672e-003    -8.598e-003    -6.972e-003   MgX2
-            NaX     1.534e-002     1.394e-002     1.720e-002   NaX
-         Halite     1.531e-002     1.429e-002     1.633e-002   NaCl
-        Sylvite     2.520e-003     2.392e-003     2.648e-003   KCl
-
-Redox mole transfers:    
-          Fe(3)     9.829e-004
-           H(0)    -1.182e-009
-          S(-2)    -2.227e-003
-
-Sum of residuals (epsilons in documentation):        2.303e+000
-Sum of delta/uncertainty limit:                      4.414e+000
-Maximum fractional error in element concentration:   5.000e-002
-
-Model contains minimum number of phases.
-===============================================================================
-
-
-Solution 1: Recharge number 3
-
-                         Input          Delta    Input+Delta
-             pH     7.550e+000  +  0.000e+000  =  7.550e+000
-     Alkalinity     4.016e-003  +  1.061e-004  =  4.122e-003
-          C(-4)     0.000e+000  +  0.000e+000  =  0.000e+000
-           C(4)     4.300e-003  +  0.000e+000  =  4.300e-003
-             Ca     1.200e-003  +  0.000e+000  =  1.200e-003
-             Cl     2.000e-005  +  0.000e+000  =  2.000e-005
-          Fe(2)     1.000e-006  +  0.000e+000  =  1.000e-006
-          Fe(3)     0.000e+000  +  0.000e+000  =  0.000e+000
-           H(0)     0.000e+000  +  0.000e+000  =  0.000e+000
-              K     2.000e-005  +  0.000e+000  =  2.000e-005
-             Mg     1.010e-003  +  0.000e+000  =  1.010e-003
-             Na     2.000e-005  +  0.000e+000  =  2.000e-005
-           O(0)     0.000e+000  +  0.000e+000  =  0.000e+000
-          S(-2)     0.000e+000  +  0.000e+000  =  0.000e+000
-           S(6)     1.600e-004  +  0.000e+000  =  1.600e-004
-              X     0.000e+000  +  0.000e+000  =  0.000e+000
-        13C(-4)             -7  +           0  =          -7
-         13C(4)             -7  +           0  =          -7
-        34S(-2)            9.7  +           0  =         9.7
-         34S(6)            9.7  +           0  =         9.7
-
-Solution 2: Mysse
-
-                         Input          Delta    Input+Delta
-             pH     6.610e+000  +  0.000e+000  =  6.610e+000
-     Alkalinity     5.299e-003  +  0.000e+000  =  5.299e-003
-          C(-4)     0.000e+000  +  0.000e+000  =  0.000e+000
-           C(4)     6.870e-003  + -3.353e-004  =  6.535e-003
-             Ca     1.128e-002  +  0.000e+000  =  1.128e-002
-             Cl     1.785e-002  +  0.000e+000  =  1.785e-002
-          Fe(2)     4.000e-007  +  0.000e+000  =  4.000e-007
-          Fe(3)     0.000e+000  +  0.000e+000  =  0.000e+000
-           H(0)     1.182e-009  +  0.000e+000  =  1.182e-009
-              K     2.540e-003  +  0.000e+000  =  2.540e-003
-             Mg     4.540e-003  +  0.000e+000  =  4.540e-003
-             Na     3.189e-002  + -1.216e-003  =  3.067e-002
-           O(0)     0.000e+000  +  0.000e+000  =  0.000e+000
-          S(-2)     2.600e-004  +  0.000e+000  =  2.600e-004
-           S(6)     1.986e-002  +  9.930e-004  =  2.085e-002
-              X     0.000e+000  +  0.000e+000  =  0.000e+000
-        13C(-4)           -2.3  +           0  =        -2.3
-         13C(4)           -2.3  +           0  =        -2.3
-        34S(-2)          -22.1  +           0  =       -22.1
-         34S(6)           16.3  +           0  =        16.3
-
-Isotopic composition of phases:
-   13C Dolomite              3  +           2  =           5
-    13C Calcite           -1.5  +          -1  =        -2.5
-  34S Anhydrite           13.5  +   -0.147137  =     13.3529
-       13C CH2O            -25  +           5  =         -20
-     34S Pyrite            -22  +           2  =         -20
-
-Solution fractions:                   Minimum        Maximum
-   Solution   1     1.000e+000     1.000e+000     1.000e+000
-   Solution   2     1.000e+000     1.000e+000     1.000e+000
-
-Phase mole transfers:                 Minimum        Maximum
-       Dolomite     5.448e-003     4.995e-003     5.843e-003   CaMg(CO3)2
-        Calcite    -1.215e-002    -1.336e-002    -1.065e-002   CaCO3
-      Anhydrite     2.254e-002     2.036e-002     2.298e-002   CaSO4
-           CH2O     3.489e-003     2.467e-003     4.303e-003   CH2O
-       Goethite     7.913e-004     5.106e-004     1.016e-003   FeOOH
-         Pyrite    -7.919e-004    -1.016e-003    -5.123e-004   FeS2
-   Ca.75Mg.25X2    -7.672e-003    -8.598e-003    -6.972e-003   Ca.75Mg.25X2
-            NaX     1.534e-002     1.394e-002     1.720e-002   NaX
-         Halite     1.531e-002     1.429e-002     1.633e-002   NaCl
-        Sylvite     2.520e-003     2.392e-003     2.648e-003   KCl
-
-Redox mole transfers:    
-          Fe(3)     7.913e-004
-           H(0)    -1.182e-009
-          S(-2)    -1.844e-003
-
-Sum of residuals (epsilons in documentation):        3.290e+000
-Sum of delta/uncertainty limit:                      7.340e+000
-Maximum fractional error in element concentration:   5.000e-002
-
-Model contains minimum number of phases.
-===============================================================================
-
-
-Summary of inverse modeling:
-
-	Number of models found: 2
-	Number of minimal models found: 2
-	Number of infeasible sets of phases saved: 28
-	Number of calls to cl1: 80
-------------------
-End of simulation.
-------------------
-
-------------------------------------
-Reading input data for simulation 2.
-------------------------------------
-
--------------------------------
-End of Run after 0.657 Seconds.
--------------------------------
-
diff --git a/examples_pc/ex19.out b/examples_pc/ex19.out
deleted file mode 100644
index f323b4c2..00000000
--- a/examples_pc/ex19.out
+++ /dev/null
@@ -1,74 +0,0 @@
-   Input file: ..\examples\ex19
-  Output file: ex19.out
-Database file: ..\database\phreeqc.dat
-
-------------------
-Reading data base.
-------------------
-
-	SOLUTION_MASTER_SPECIES
-	SOLUTION_SPECIES
-	PHASES
-	EXCHANGE_MASTER_SPECIES
-	EXCHANGE_SPECIES
-	SURFACE_MASTER_SPECIES
-	SURFACE_SPECIES
-	RATES
-	END
-------------------------------------
-Reading input data for simulation 1.
-------------------------------------
-
-	TITLE Example 19.--Linear, Freundlich and Langmuir isotherms for
-	      Cd sorption on loamy sand. Calculates Example 7.1
-	      from Appelo and Postma, 2005. Data from Christensen, 1984.
-	SURFACE_MASTER_SPECIES
-	      Linear Linear
-	      Freundlich Freundlich
-	      Langmuir Langmuir
-	SURFACE_SPECIES
-	  Linear = Linear
-	  Linear + Cd+2 = LinearCd+2
-	      log_k -100.7         # log10(0.2) - 100
-	      mole_balance LinearCdCl2
-	  Freundlich = Freundlich
-	  Freundlich + 0.722 Cd+2 = FreundlichCd+2
-	      log_k -102.61        # log10(0.421) + (0.722 - 1) * log10(112.4e6) - 100
-	      no_check
-	      mole_balance FreundlichCdCl2
-	  Langmuir = Langmuir
-	  Langmuir + Cd+2 = LangmuirCd+2
-	      log_k 6.56           # log10(112.4 / 30.9e-6)
-	      mole_balance LangmuirCdCl2
-	SURFACE 1
-	      Linear 1e100 1 1
-	      Freundlich 1e100 1 1
-	      Langmuir 8.45e-8 1 1  # 9.5 / 112.4e6
-	      no_edl
-	SOLUTION 1
-	      pH  6
-	      Ca  1
-	      Cl  2
-	REACTION 1
-	      CdCl2 1
-	      0.7e-6 in 20
-	USER_GRAPH Example 19
-	      -headings Linear Freundlich Langmuir
-	      -chart_title "Sorption Isotherms"
-	      -axis_titles "Dissolved Cd, in micrograms per kilogram water"                     "Sorbed Cd, in micrograms per gram soil"
-	      -plot_tsv_file ex19_meas.tsv
-	      -axis_scale x_axis 0 40
-	      -axis_scale y_axis 0 6
-	      -initial_solutions true
-	  -start
-	10 x = act("Cd+2") * 112.4e6
-	20 PLOT_XY x, mol("LinearCd+2")*112e6, color = Green, symbol = None, line_width = 2
-	30 PLOT_XY x, mol("FreundlichCd+2")*112e6, color = Blue, symbol = None, line_width = 2
-	40 PLOT_XY x, mol("LangmuirCd+2")*112e6, color = Orange, symbol = None, line_width = 2
-	  -end
-	PRINT
-	     reset false
--------------------------------
-End of Run after 0.691 Seconds.
--------------------------------
-
diff --git a/examples_pc/ex19b.out b/examples_pc/ex19b.out
deleted file mode 100644
index f6ebae38..00000000
--- a/examples_pc/ex19b.out
+++ /dev/null
@@ -1,172 +0,0 @@
-   Input file: ..\examples\ex19b
-  Output file: ex19b.out
-Database file: ..\database\phreeqc.dat
-
-------------------
-Reading data base.
-------------------
-
-	SOLUTION_MASTER_SPECIES
-	SOLUTION_SPECIES
-	PHASES
-	EXCHANGE_MASTER_SPECIES
-	EXCHANGE_SPECIES
-	SURFACE_MASTER_SPECIES
-	SURFACE_SPECIES
-	RATES
-	END
-------------------------------------
-Reading input data for simulation 1.
-------------------------------------
-
-	TITLE Example 19B.--Cd sorption on X, Hfo and OC in loamy soil
-	PRINT
-	        reset false
-
- ug Cd/L =  1.1240e-001  ug Cd/g =             0  Kd (L/kg) =             0  ug Cd/g in DL =            0 
-Excess meq Ca in DL =            0 
-Excess meq Cl in DL =            0 
-Surface charge      =            0 
-Total Ca in/on organic matter =            0  CEC on OM = Zero divide in BASIC line
- 70  print 'Total Ca in/on organic matter =', H_Ca, ' CEC on OM =' H_Ca*200/TOT("X"),        '%.'.
-Value set to zero.
-           0 %. 
-
- ug Cd/L =  1.1240e-001  ug Cd/g =             0  Kd (L/kg) =             0  ug Cd/g in DL =            0 
-Excess meq Ca in DL =            0 
-Excess meq Cl in DL =            0 
-Surface charge      =            0 
-Total Ca in/on organic matter =            0  CEC on OM =            0 %. 
-
- ug Cd/L =  1.1240e-001  ug Cd/g =   2.0660e-001  Kd (L/kg) =   1.8381e+003  ug Cd/g in DL =  8.5947e-004 
-Excess meq Ca in DL =  1.3249e-005 
-Excess meq Cl in DL = -1.8095e-006 
-Surface charge      = -1.5062e-005 
-Total Ca in/on organic matter =  1.2741e-006  CEC on OM = Zero divide in BASIC line
- 70  print 'Total Ca in/on organic matter =', H_Ca, ' CEC on OM =' H_Ca*200/TOT("X"),        '%.'.
-Value set to zero.
-           0 %. 
-
- ug Cd/L =  4.1724e+000  ug Cd/g =   7.2867e+000  Kd (L/kg) =   1.7464e+003  ug Cd/g in DL =  3.1870e-002 
-Excess meq Ca in DL =  1.3232e-005 
-Excess meq Cl in DL = -1.8088e-006 
-Surface charge      = -1.5045e-005 
-Total Ca in/on organic matter =  1.2674e-006  CEC on OM =  4.5507e+000 %. 
-
- ug Cd/L =  8.4928e+000  ug Cd/g =   1.4100e+001  Kd (L/kg) =   1.6602e+003  ug Cd/g in DL =  6.4803e-002 
-Excess meq Ca in DL =  1.3215e-005 
-Excess meq Cl in DL = -1.8082e-006 
-Surface charge      = -1.5028e-005 
-Total Ca in/on organic matter =  1.2609e-006  CEC on OM =  4.5274e+000 %. 
-
- ug Cd/L =  1.3073e+001  ug Cd/g =   2.0647e+001  Kd (L/kg) =   1.5794e+003  ug Cd/g in DL =  9.9645e-002 
-Excess meq Ca in DL =  1.3197e-005 
-Excess meq Cl in DL = -1.8076e-006 
-Surface charge      = -1.5010e-005 
-Total Ca in/on organic matter =  1.2547e-006  CEC on OM =  4.5051e+000 %. 
-
- ug Cd/L =  1.7910e+001  ug Cd/g =   2.6932e+001  Kd (L/kg) =   1.5037e+003  ug Cd/g in DL =  1.3636e-001 
-Excess meq Ca in DL =  1.3180e-005 
-Excess meq Cl in DL = -1.8069e-006 
-Surface charge      = -1.4992e-005 
-Total Ca in/on organic matter =  1.2487e-006  CEC on OM =  4.4837e+000 %. 
-
- ug Cd/L =  2.2997e+001  ug Cd/g =   3.2959e+001  Kd (L/kg) =   1.4332e+003  ug Cd/g in DL =  1.7490e-001 
-Excess meq Ca in DL =  1.3162e-005 
-Excess meq Cl in DL = -1.8063e-006 
-Surface charge      = -1.4974e-005 
-Total Ca in/on organic matter =  1.2430e-006  CEC on OM =  4.4632e+000 %. 
-
- ug Cd/L =  2.8328e+001  ug Cd/g =   3.8738e+001  Kd (L/kg) =   1.3675e+003  ug Cd/g in DL =  2.1520e-001 
-Excess meq Ca in DL =  1.3144e-005 
-Excess meq Cl in DL = -1.8056e-006 
-Surface charge      = -1.4956e-005 
-Total Ca in/on organic matter =  1.2376e-006  CEC on OM =  4.4437e+000 %. 
-
- ug Cd/L =  3.3892e+001  ug Cd/g =   4.4277e+001  Kd (L/kg) =   1.3064e+003  ug Cd/g in DL =  2.5719e-001 
-Excess meq Ca in DL =  1.3125e-005 
-Excess meq Cl in DL = -1.8049e-006 
-Surface charge      = -1.4938e-005 
-Total Ca in/on organic matter =  1.2324e-006  CEC on OM =  4.4250e+000 %. 
-
- ug Cd/L =  3.9679e+001  ug Cd/g =   4.9588e+001  Kd (L/kg) =   1.2497e+003  ug Cd/g in DL =  3.0076e-001 
-Excess meq Ca in DL =  1.3107e-005 
-Excess meq Cl in DL = -1.8042e-006 
-Surface charge      = -1.4919e-005 
-Total Ca in/on organic matter =  1.2274e-006  CEC on OM =  4.4071e+000 %. 
-
- ug Cd/L =  4.5678e+001  ug Cd/g =   5.4682e+001  Kd (L/kg) =   1.1971e+003  ug Cd/g in DL =  3.4584e-001 
-Excess meq Ca in DL =  1.3089e-005 
-Excess meq Cl in DL = -1.8036e-006 
-Surface charge      = -1.4901e-005 
-Total Ca in/on organic matter =  1.2226e-006  CEC on OM =  4.3899e+000 %. 
-
- ug Cd/L =  5.1877e+001  ug Cd/g =   5.9571e+001  Kd (L/kg) =   1.1483e+003  ug Cd/g in DL =  3.9233e-001 
-Excess meq Ca in DL =  1.3070e-005 
-Excess meq Cl in DL = -1.8029e-006 
-Surface charge      = -1.4882e-005 
-Total Ca in/on organic matter =  1.2180e-006  CEC on OM =  4.3736e+000 %. 
-
- ug Cd/L =  5.8264e+001  ug Cd/g =   6.4268e+001  Kd (L/kg) =   1.1031e+003  ug Cd/g in DL =  4.4013e-001 
-Excess meq Ca in DL =  1.3052e-005 
-Excess meq Cl in DL = -1.8022e-006 
-Surface charge      = -1.4864e-005 
-Total Ca in/on organic matter =  1.2137e-006  CEC on OM =  4.3578e+000 %. 
-
- ug Cd/L =  6.4826e+001  ug Cd/g =   6.8784e+001  Kd (L/kg) =   1.0611e+003  ug Cd/g in DL =  4.8915e-001 
-Excess meq Ca in DL =  1.3033e-005 
-Excess meq Cl in DL = -1.8015e-006 
-Surface charge      = -1.4845e-005 
-Total Ca in/on organic matter =  1.2095e-006  CEC on OM =  4.3428e+000 %. 
-
- ug Cd/L =  7.1553e+001  ug Cd/g =   7.3133e+001  Kd (L/kg) =   1.0221e+003  ug Cd/g in DL =  5.3930e-001 
-Excess meq Ca in DL =  1.3015e-005 
-Excess meq Cl in DL = -1.8008e-006 
-Surface charge      = -1.4827e-005 
-Total Ca in/on organic matter =  1.2054e-006  CEC on OM =  4.3283e+000 %. 
-
- ug Cd/L =  7.8434e+001  ug Cd/g =   7.7323e+001  Kd (L/kg) =   9.8584e+002  ug Cd/g in DL =  5.9050e-001 
-Excess meq Ca in DL =  1.2996e-005 
-Excess meq Cl in DL = -1.8001e-006 
-Surface charge      = -1.4809e-005 
-Total Ca in/on organic matter =  1.2016e-006  CEC on OM =  4.3144e+000 %. 
-
- ug Cd/L =  8.5458e+001  ug Cd/g =   8.1368e+001  Kd (L/kg) =   9.5214e+002  ug Cd/g in DL =  6.4265e-001 
-Excess meq Ca in DL =  1.2978e-005 
-Excess meq Cl in DL = -1.7994e-006 
-Surface charge      = -1.4790e-005 
-Total Ca in/on organic matter =  1.1978e-006  CEC on OM =  4.3010e+000 %. 
-
- ug Cd/L =  9.2615e+001  ug Cd/g =   8.5276e+001  Kd (L/kg) =   9.2076e+002  ug Cd/g in DL =  6.9570e-001 
-Excess meq Ca in DL =  1.2960e-005 
-Excess meq Cl in DL = -1.7987e-006 
-Surface charge      = -1.4772e-005 
-Total Ca in/on organic matter =  1.1942e-006  CEC on OM =  4.2881e+000 %. 
-
- ug Cd/L =  9.9896e+001  ug Cd/g =   8.9056e+001  Kd (L/kg) =   8.9149e+002  ug Cd/g in DL =  7.4956e-001 
-Excess meq Ca in DL =  1.2942e-005 
-Excess meq Cl in DL = -1.7981e-006 
-Surface charge      = -1.4754e-005 
-Total Ca in/on organic matter =  1.1908e-006  CEC on OM =  4.2756e+000 %. 
-
- ug Cd/L =  1.0729e+002  ug Cd/g =   9.2718e+001  Kd (L/kg) =   8.6416e+002  ug Cd/g in DL =  8.0418e-001 
-Excess meq Ca in DL =  1.2924e-005 
-Excess meq Cl in DL = -1.7974e-006 
-Surface charge      = -1.4736e-005 
-Total Ca in/on organic matter =  1.1874e-006  CEC on OM =  4.2636e+000 %. 
-
- ug Cd/L =  1.1480e+002  ug Cd/g =   9.6270e+001  Kd (L/kg) =   8.3860e+002  ug Cd/g in DL =  8.5949e-001 
-Excess meq Ca in DL =  1.2906e-005 
-Excess meq Cl in DL = -1.7967e-006 
-Surface charge      = -1.4719e-005 
-Total Ca in/on organic matter =  1.1842e-006  CEC on OM =  4.2519e+000 %. 
-
- ug Cd/L =  1.2240e+002  ug Cd/g =   9.9718e+001  Kd (L/kg) =   8.1466e+002  ug Cd/g in DL =  9.1543e-001 
-Excess meq Ca in DL =  1.2888e-005 
-Excess meq Cl in DL = -1.7960e-006 
-Surface charge      = -1.4701e-005 
-Total Ca in/on organic matter =  1.1810e-006  CEC on OM =  4.2406e+000 %. 
--------------------------------
-End of Run after 0.876 Seconds.
--------------------------------
-
diff --git a/examples_pc/ex2.out b/examples_pc/ex2.out
deleted file mode 100644
index c017b2c9..00000000
--- a/examples_pc/ex2.out
+++ /dev/null
@@ -1,4255 +0,0 @@
-   Input file: ..\examples\ex2
-  Output file: ex2.out
-Database file: ..\database\phreeqc.dat
-
-------------------
-Reading data base.
-------------------
-
-	SOLUTION_MASTER_SPECIES
-	SOLUTION_SPECIES
-	PHASES
-	EXCHANGE_MASTER_SPECIES
-	EXCHANGE_SPECIES
-	SURFACE_MASTER_SPECIES
-	SURFACE_SPECIES
-	RATES
-	END
-------------------------------------
-Reading input data for simulation 1.
-------------------------------------
-
-	TITLE Example 2.--Temperature dependence of solubility
-	                  of gypsum and anhydrite
-	SOLUTION 1 Pure water
-	        pH      7.0
-	        temp    25.0                
-	EQUILIBRIUM_PHASES 1
-	        Gypsum          0.0     1.0
-	        Anhydrite       0.0     1.0
-	REACTION_TEMPERATURE 1
-	        25.0 75.0 in 51 steps
-	SELECTED_OUTPUT
-	        file   ex2.sel
-	        temperature
-	        si     anhydrite  gypsum
-	USER_GRAPH 1 Example 2
-	        -headings Temperature Gypsum Anhydrite
-	        -chart_title "Gypsum-Anhydrite Stability"
-	        -axis_scale x_axis 25 75 5 0
-	        -axis_scale y_axis auto 0.05 0.1
-	        -axis_titles "Temperature, in degrees celsius" "Saturation index"
-	        -initial_solutions false
-	  -start
-	  10 graph_x TC
-	  20 graph_y SI("Gypsum") SI("Anhydrite")
-	  -end
-	END
------
-TITLE
------
-
- Example 2.--Temperature dependence of solubility
-                  of gypsum and anhydrite
-
--------------------------------------------
-Beginning of initial solution calculations.
--------------------------------------------
-
-Initial solution 1.	Pure water
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	Pure water     
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   7.000    
-                                       pe  =   4.000    
-       Specific Conductance (uS/cm, 25 oC) = 0
-                          Density (g/cm3)  =   0.99704
-                               Volume (L)  =   1.00297
-                        Activity of water  =   1.000
-                           Ionic strength  =  1.007e-007
-                       Mass of water (kg)  =  1.000e+000
-                 Total alkalinity (eq/kg)  =  1.217e-009
-                    Total carbon (mol/kg)  =  0.000e+000
-                       Total CO2 (mol/kg)  =  0.000e+000
-                      Temperature (deg C)  =  25.00
-                  Electrical balance (eq)  = -1.217e-009
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.60
-                               Iterations  =   0
-                                  Total H  = 1.110124e+002
-                                  Total O  = 5.550622e+001
-
-----------------------------Distribution of species----------------------------
-
-                                               Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
-
-   OH-            1.013e-007  1.012e-007    -6.995    -6.995    -0.000     -4.14
-   H+             1.001e-007  1.000e-007    -7.000    -7.000    -0.000      0.00
-   H2O            5.551e+001  1.000e+000     1.744     0.000     0.000     18.07
-H(0)         1.416e-025
-   H2             7.079e-026  7.079e-026   -25.150   -25.150     0.000     28.61
-O(0)         0.000e+000
-   O2             0.000e+000  0.000e+000   -42.080   -42.080     0.000     30.40
-
-------------------------------Saturation indices-------------------------------
-
-	Phase               SI   log IAP   log K(298 K,   1 atm)
-
-	H2(g)           -22.05    -25.15   -3.10  H2
-	H2O(g)           -1.50      0.00    1.50  H2O
-	O2(g)           -39.19    -42.08   -2.89  O2
-
-
------------------------------------------
-Beginning of batch-reaction calculations.
------------------------------------------
-
-Reaction step 1.
-
-Using solution 1.	Pure water
-Using pure phase assemblage 1.	
-Using temperature 1.	
-
--------------------------------Phase assemblage--------------------------------
-
-                                                      Moles in assemblage
-Phase               SI  log IAP  log K(T, P)   Initial       Final       Delta
-
-Anhydrite        -0.30    -4.58     -4.28   1.000e+000           0 -1.000e+000
-Gypsum            0.00    -4.58     -4.58   1.000e+000  1.985e+000  9.855e-001
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	Ca               1.508e-002  1.455e-002
-	S                1.508e-002  1.455e-002
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   7.066      Charge balance
-                                       pe  =  10.745      Adjusted to redox equilibrium
-       Specific Conductance (uS/cm, 25 oC) = 2161
-                          Density (g/cm3)  =   0.99909
-                               Volume (L)  =   0.96829
-                        Activity of water  =   1.000
-                           Ionic strength  =  4.183e-002
-                       Mass of water (kg)  =  9.645e-001
-                 Total alkalinity (eq/kg)  =  1.261e-009
-                    Total carbon (mol/kg)  =  0.000e+000
-                       Total CO2 (mol/kg)  =  0.000e+000
-                      Temperature (deg C)  =  25.00
-                  Electrical balance (eq)  = -1.217e-009
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  19
-                                  Total H  = 1.070706e+002
-                                  Total O  = 5.359351e+001
-
-----------------------------Distribution of species----------------------------
-
-                                               Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
-
-   OH-            1.431e-007  1.178e-007    -6.844    -6.929    -0.084     -3.90
-   H+             9.974e-008  8.587e-008    -7.001    -7.066    -0.065      0.00
-   H2O            5.551e+001  9.996e-001     1.744    -0.000     0.000     18.07
-Ca           1.508e-002
-   Ca+2           1.046e-002  5.176e-003    -1.981    -2.286    -0.305    -17.66
-   CaSO4          4.627e-003  4.672e-003    -2.335    -2.331     0.004      7.50
-   CaOH+          1.203e-008  1.000e-008    -7.920    -8.000    -0.080     (0)  
-   CaHSO4+        3.172e-009  2.637e-009    -8.499    -8.579    -0.080     (0)  
-H(0)         3.354e-039
-   H2             1.677e-039  1.693e-039   -38.776   -38.771     0.004     28.61
-O(0)         2.878e-015
-   O2             1.439e-015  1.453e-015   -14.842   -14.838     0.004     30.40
-S(-2)        0.000e+000
-   HS-            0.000e+000  0.000e+000  -118.111  -118.195    -0.084     20.77
-   H2S            0.000e+000  0.000e+000  -118.324  -118.320     0.004     37.16
-   S-2            0.000e+000  0.000e+000  -123.735  -124.047    -0.312     (0)  
-S(6)         1.508e-002
-   SO4-2          1.046e-002  5.075e-003    -1.981    -2.295    -0.314     14.66
-   CaSO4          4.627e-003  4.672e-003    -2.335    -2.331     0.004      7.50
-   HSO4-          5.096e-008  4.237e-008    -7.293    -7.373    -0.080     40.44
-   CaHSO4+        3.172e-009  2.637e-009    -8.499    -8.579    -0.080     (0)  
-
-------------------------------Saturation indices-------------------------------
-
-	Phase               SI   log IAP   log K(298 K,   1 atm)
-
-	Anhydrite        -0.30     -4.58   -4.28  CaSO4
-	Gypsum            0.00     -4.58   -4.58  CaSO4:2H2O
-	H2(g)           -35.67    -38.77   -3.10  H2
-	H2O(g)           -1.50     -0.00    1.50  H2O
-	H2S(g)         -117.27   -125.26   -7.99  H2S
-	O2(g)           -11.95    -14.84   -2.89  O2
-	Sulfur          -87.58    -82.70    4.88  S
-
-
-Reaction step 2.
-
-Using solution 1.	Pure water
-Using pure phase assemblage 1.	
-Using temperature 1.	
-
--------------------------------Phase assemblage--------------------------------
-
-                                                      Moles in assemblage
-Phase               SI  log IAP  log K(T, P)   Initial       Final       Delta
-
-Anhydrite        -0.29    -4.58     -4.29   1.000e+000           0 -1.000e+000
-Gypsum            0.00    -4.58     -4.58   1.000e+000  1.985e+000  9.854e-001
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	Ca               1.513e-002  1.459e-002
-	S                1.513e-002  1.459e-002
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   7.052      Charge balance
-                                       pe  =  10.676      Adjusted to redox equilibrium
-       Specific Conductance (uS/cm, 26 oC) = 2212
-                          Density (g/cm3)  =   0.99883
-                               Volume (L)  =   0.96855
-                        Activity of water  =   1.000
-                           Ionic strength  =  4.188e-002
-                       Mass of water (kg)  =  9.645e-001
-                 Total alkalinity (eq/kg)  =  1.261e-009
-                    Total carbon (mol/kg)  =  0.000e+000
-                       Total CO2 (mol/kg)  =  0.000e+000
-                      Temperature (deg C)  =  26.00
-                  Electrical balance (eq)  = -1.217e-009
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  19
-                                  Total H  = 1.070708e+002
-                                  Total O  = 5.359376e+001
-
-----------------------------Distribution of species----------------------------
-
-                                               Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
-
-   OH-            1.497e-007  1.232e-007    -6.825    -6.910    -0.085     -3.86
-   H+             1.030e-007  8.862e-008    -6.987    -7.052    -0.065      0.00
-   H2O            5.551e+001  9.996e-001     1.744    -0.000     0.000     18.07
-Ca           1.513e-002
-   Ca+2           1.047e-002  5.174e-003    -1.980    -2.286    -0.306    -17.65
-   CaSO4          4.658e-003  4.703e-003    -2.332    -2.328     0.004      7.54
-   CaOH+          1.166e-008  9.686e-009    -7.933    -8.014    -0.080     (0)  
-   CaHSO4+        3.344e-009  2.779e-009    -8.476    -8.556    -0.080     (0)  
-H(0)         4.855e-039
-   H2             2.428e-039  2.451e-039   -38.615   -38.611     0.004     28.60
-O(0)         2.880e-015
-   O2             1.440e-015  1.454e-015   -14.842   -14.837     0.004     30.48
-S(-2)        0.000e+000
-   HS-            0.000e+000  0.000e+000  -117.585  -117.669    -0.085     20.81
-   H2S            0.000e+000  0.000e+000  -117.797  -117.793     0.004     37.17
-   S-2            0.000e+000  0.000e+000  -123.192  -123.505    -0.313     (0)  
-S(6)         1.513e-002
-   SO4-2          1.047e-002  5.073e-003    -1.980    -2.295    -0.315     14.78
-   CaSO4          4.658e-003  4.703e-003    -2.332    -2.328     0.004      7.54
-   HSO4-          5.376e-008  4.468e-008    -7.270    -7.350    -0.080     40.50
-   CaHSO4+        3.344e-009  2.779e-009    -8.476    -8.556    -0.080     (0)  
-
-------------------------------Saturation indices-------------------------------
-
-	Phase               SI   log IAP   log K(299 K,   1 atm)
-
-	Anhydrite        -0.29     -4.58   -4.29  CaSO4
-	Gypsum            0.00     -4.58   -4.58  CaSO4:2H2O
-	H2(g)           -35.51    -38.61   -3.10  H2
-	H2O(g)           -1.48     -0.00    1.48  H2O
-	H2S(g)         -116.73   -124.72   -7.99  H2S
-	O2(g)           -11.94    -14.84   -2.90  O2
-	Sulfur          -87.20    -82.34    4.86  S
-
-
-Reaction step 3.
-
-Using solution 1.	Pure water
-Using pure phase assemblage 1.	
-Using temperature 1.	
-
--------------------------------Phase assemblage--------------------------------
-
-                                                      Moles in assemblage
-Phase               SI  log IAP  log K(T, P)   Initial       Final       Delta
-
-Anhydrite        -0.28    -4.58     -4.30   1.000e+000           0 -1.000e+000
-Gypsum            0.00    -4.58     -4.58   1.000e+000  1.985e+000  9.854e-001
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	Ca               1.517e-002  1.463e-002
-	S                1.517e-002  1.463e-002
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   7.039      Charge balance
-                                       pe  =  10.607      Adjusted to redox equilibrium
-       Specific Conductance (uS/cm, 27 oC) = 2262
-                          Density (g/cm3)  =   0.99856
-                               Volume (L)  =   0.96882
-                        Activity of water  =   1.000
-                           Ionic strength  =  4.191e-002
-                       Mass of water (kg)  =  9.645e-001
-                 Total alkalinity (eq/kg)  =  1.261e-009
-                    Total carbon (mol/kg)  =  0.000e+000
-                       Total CO2 (mol/kg)  =  0.000e+000
-                      Temperature (deg C)  =  27.00
-                  Electrical balance (eq)  = -1.217e-009
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  17
-                                  Total H  = 1.070709e+002
-                                  Total O  = 5.359398e+001
-
-----------------------------Distribution of species----------------------------
-
-                                               Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
-
-   OH-            1.564e-007  1.287e-007    -6.806    -6.890    -0.085     -3.83
-   H+             1.063e-007  9.143e-008    -6.974    -7.039    -0.065      0.00
-   H2O            5.551e+001  9.996e-001     1.744    -0.000     0.000     18.08
-Ca           1.517e-002
-   Ca+2           1.048e-002  5.172e-003    -1.980    -2.286    -0.307    -17.64
-   CaSO4          4.688e-003  4.733e-003    -2.329    -2.325     0.004      7.57
-   CaOH+          1.130e-008  9.384e-009    -7.947    -8.028    -0.081     (0)  
-   CaHSO4+        3.525e-009  2.929e-009    -8.453    -8.533    -0.081     (0)  
-H(0)         7.015e-039
-   H2             3.507e-039  3.541e-039   -38.455   -38.451     0.004     28.60
-O(0)         2.879e-015
-   O2             1.439e-015  1.453e-015   -14.842   -14.838     0.004     30.55
-S(-2)        0.000e+000
-   HS-            0.000e+000  0.000e+000  -117.061  -117.146    -0.085     20.85
-   H2S            0.000e+000  0.000e+000  -117.273  -117.269     0.004     37.17
-   S-2            0.000e+000  0.000e+000  -122.652  -122.966    -0.314     (0)  
-S(6)         1.517e-002
-   SO4-2          1.048e-002  5.070e-003    -1.980    -2.295    -0.315     14.90
-   CaSO4          4.688e-003  4.733e-003    -2.329    -2.325     0.004      7.57
-   HSO4-          5.670e-008  4.710e-008    -7.246    -7.327    -0.081     40.57
-   CaHSO4+        3.525e-009  2.929e-009    -8.453    -8.533    -0.081     (0)  
-
-------------------------------Saturation indices-------------------------------
-
-	Phase               SI   log IAP   log K(300 K,   1 atm)
-
-	Anhydrite        -0.28     -4.58   -4.30  CaSO4
-	Gypsum            0.00     -4.58   -4.58  CaSO4:2H2O
-	H2(g)           -35.35    -38.45   -3.11  H2
-	H2O(g)           -1.45     -0.00    1.45  H2O
-	H2S(g)         -116.20   -124.18   -7.99  H2S
-	O2(g)           -11.93    -14.84   -2.91  O2
-	Sulfur          -86.81    -81.98    4.84  S
-
-
-Reaction step 4.
-
-Using solution 1.	Pure water
-Using pure phase assemblage 1.	
-Using temperature 1.	
-
--------------------------------Phase assemblage--------------------------------
-
-                                                      Moles in assemblage
-Phase               SI  log IAP  log K(T, P)   Initial       Final       Delta
-
-Anhydrite        -0.27    -4.58     -4.31   1.000e+000           0 -1.000e+000
-Gypsum            0.00    -4.58     -4.58   1.000e+000  1.985e+000  9.853e-001
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	Ca               1.520e-002  1.466e-002
-	S                1.520e-002  1.466e-002
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   7.025      Charge balance
-                                       pe  =  10.540      Adjusted to redox equilibrium
-       Specific Conductance (uS/cm, 28 oC) = 2313
-                          Density (g/cm3)  =   0.99828
-                               Volume (L)  =   0.96909
-                        Activity of water  =   1.000
-                           Ionic strength  =  4.194e-002
-                       Mass of water (kg)  =  9.645e-001
-                 Total alkalinity (eq/kg)  =  1.261e-009
-                    Total carbon (mol/kg)  =  0.000e+000
-                       Total CO2 (mol/kg)  =  0.000e+000
-                      Temperature (deg C)  =  28.00
-                  Electrical balance (eq)  = -1.217e-009
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  17
-                                  Total H  = 1.070711e+002
-                                  Total O  = 5.359419e+001
-
-----------------------------Distribution of species----------------------------
-
-                                               Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
-
-   OH-            1.634e-007  1.344e-007    -6.787    -6.872    -0.085     -3.79
-   H+             1.096e-007  9.431e-008    -6.960    -7.025    -0.065      0.00
-   H2O            5.551e+001  9.996e-001     1.744    -0.000     0.000     18.08
-Ca           1.520e-002
-   Ca+2           1.049e-002  5.168e-003    -1.979    -2.287    -0.307    -17.62
-   CaSO4          4.716e-003  4.762e-003    -2.326    -2.322     0.004      7.61
-   CaOH+          1.095e-008  9.091e-009    -7.961    -8.041    -0.081     (0)  
-   CaHSO4+        3.715e-009  3.085e-009    -8.430    -8.511    -0.081     (0)  
-H(0)         1.008e-038
-   H2             5.039e-039  5.088e-039   -38.298   -38.293     0.004     28.60
-O(0)         2.897e-015
-   O2             1.449e-015  1.463e-015   -14.839   -14.835     0.004     30.63
-S(-2)        0.000e+000
-   HS-            0.000e+000  0.000e+000  -116.547  -116.632    -0.085     20.89
-   H2S            0.000e+000  0.000e+000  -116.758  -116.753     0.004     37.18
-   S-2            0.000e+000  0.000e+000  -122.122  -122.436    -0.314     (0)  
-S(6)         1.520e-002
-   SO4-2          1.049e-002  5.067e-003    -1.979    -2.295    -0.316     15.00
-   CaSO4          4.716e-003  4.762e-003    -2.326    -2.322     0.004      7.61
-   HSO4-          5.978e-008  4.964e-008    -7.223    -7.304    -0.081     40.63
-   CaHSO4+        3.715e-009  3.085e-009    -8.430    -8.511    -0.081     (0)  
-
-------------------------------Saturation indices-------------------------------
-
-	Phase               SI   log IAP   log K(301 K,   1 atm)
-
-	Anhydrite        -0.27     -4.58   -4.31  CaSO4
-	Gypsum            0.00     -4.58   -4.58  CaSO4:2H2O
-	H2(g)           -35.19    -38.29   -3.11  H2
-	H2O(g)           -1.43     -0.00    1.43  H2O
-	H2S(g)         -115.67   -123.66   -7.99  H2S
-	O2(g)           -11.92    -14.83   -2.91  O2
-	Sulfur          -86.44    -81.62    4.81  S
-
-
-Reaction step 5.
-
-Using solution 1.	Pure water
-Using pure phase assemblage 1.	
-Using temperature 1.	
-
--------------------------------Phase assemblage--------------------------------
-
-                                                      Moles in assemblage
-Phase               SI  log IAP  log K(T, P)   Initial       Final       Delta
-
-Anhydrite        -0.26    -4.58     -4.32   1.000e+000           0 -1.000e+000
-Gypsum            0.00    -4.58     -4.58   1.000e+000  1.985e+000  9.853e-001
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	Ca               1.524e-002  1.469e-002
-	S                1.524e-002  1.469e-002
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   7.012      Charge balance
-                                       pe  =  10.471      Adjusted to redox equilibrium
-       Specific Conductance (uS/cm, 29 oC) = 2364
-                          Density (g/cm3)  =   0.99800
-                               Volume (L)  =   0.96938
-                        Activity of water  =   1.000
-                           Ionic strength  =  4.197e-002
-                       Mass of water (kg)  =  9.645e-001
-                 Total alkalinity (eq/kg)  =  1.261e-009
-                    Total carbon (mol/kg)  =  0.000e+000
-                       Total CO2 (mol/kg)  =  0.000e+000
-                      Temperature (deg C)  =  29.00
-                  Electrical balance (eq)  = -1.217e-009
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  22
-                                  Total H  = 1.070712e+002
-                                  Total O  = 5.359438e+001
-
-----------------------------Distribution of species----------------------------
-
-                                               Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
-
-   OH-            1.707e-007  1.403e-007    -6.768    -6.853    -0.085     -3.76
-   H+             1.131e-007  9.725e-008    -6.947    -7.012    -0.065      0.00
-   H2O            5.551e+001  9.996e-001     1.744    -0.000     0.000     18.09
-Ca           1.524e-002
-   Ca+2           1.049e-002  5.164e-003    -1.979    -2.287    -0.308    -17.61
-   CaSO4          4.744e-003  4.790e-003    -2.324    -2.320     0.004      7.64
-   CaOH+          1.061e-008  8.809e-009    -7.974    -8.055    -0.081     (0)  
-   CaHSO4+        3.913e-009  3.248e-009    -8.408    -8.488    -0.081     (0)  
-H(0)         1.457e-038
-   H2             7.284e-039  7.355e-039   -38.138   -38.133     0.004     28.60
-O(0)         2.865e-015
-   O2             1.433e-015  1.446e-015   -14.844   -14.840     0.004     30.70
-S(-2)        0.000e+000
-   HS-            0.000e+000  0.000e+000  -116.021  -116.106    -0.085     20.93
-   H2S            0.000e+000  0.000e+000  -116.231  -116.227     0.004     37.18
-   S-2            0.000e+000  0.000e+000  -121.580  -121.894    -0.315     (0)  
-S(6)         1.524e-002
-   SO4-2          1.049e-002  5.063e-003    -1.979    -2.296    -0.316     15.11
-   CaSO4          4.744e-003  4.790e-003    -2.324    -2.320     0.004      7.64
-   HSO4-          6.302e-008  5.231e-008    -7.201    -7.281    -0.081     40.69
-   CaHSO4+        3.913e-009  3.248e-009    -8.408    -8.488    -0.081     (0)  
-
-------------------------------Saturation indices-------------------------------
-
-	Phase               SI   log IAP   log K(302 K,   1 atm)
-
-	Anhydrite        -0.26     -4.58   -4.32  CaSO4
-	Gypsum            0.00     -4.58   -4.58  CaSO4:2H2O
-	H2(g)           -35.02    -38.13   -3.11  H2
-	H2O(g)           -1.40     -0.00    1.40  H2O
-	H2S(g)         -115.13   -123.12   -7.98  H2S
-	O2(g)           -11.92    -14.84   -2.92  O2
-	Sulfur          -86.05    -81.26    4.79  S
-
-
-Reaction step 6.
-
-Using solution 1.	Pure water
-Using pure phase assemblage 1.	
-Using temperature 1.	
-
--------------------------------Phase assemblage--------------------------------
-
-                                                      Moles in assemblage
-Phase               SI  log IAP  log K(T, P)   Initial       Final       Delta
-
-Anhydrite        -0.25    -4.58     -4.33   1.000e+000           0 -1.000e+000
-Gypsum            0.00    -4.58     -4.58   1.000e+000  1.985e+000  9.853e-001
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	Ca               1.527e-002  1.472e-002
-	S                1.527e-002  1.472e-002
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   6.999      Charge balance
-                                       pe  =  10.404      Adjusted to redox equilibrium
-       Specific Conductance (uS/cm, 30 oC) = 2415
-                          Density (g/cm3)  =   0.99770
-                               Volume (L)  =   0.96967
-                        Activity of water  =   1.000
-                           Ionic strength  =  4.198e-002
-                       Mass of water (kg)  =  9.645e-001
-                 Total alkalinity (eq/kg)  =  1.261e-009
-                    Total carbon (mol/kg)  =  0.000e+000
-                       Total CO2 (mol/kg)  =  0.000e+000
-                      Temperature (deg C)  =  30.00
-                  Electrical balance (eq)  = -1.217e-009
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  17
-                                  Total H  = 1.070713e+002
-                                  Total O  = 5.359456e+001
-
-----------------------------Distribution of species----------------------------
-
-                                               Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
-
-   OH-            1.781e-007  1.464e-007    -6.749    -6.835    -0.085     -3.73
-   H+             1.166e-007  1.003e-007    -6.933    -6.999    -0.066      0.00
-   H2O            5.551e+001  9.996e-001     1.744    -0.000     0.000     18.09
-Ca           1.527e-002
-   Ca+2           1.050e-002  5.160e-003    -1.979    -2.287    -0.308    -17.61
-   CaSO4          4.770e-003  4.816e-003    -2.322    -2.317     0.004      7.68
-   CaOH+          1.029e-008  8.537e-009    -7.988    -8.069    -0.081     (0)  
-   CaHSO4+        4.120e-009  3.419e-009    -8.385    -8.466    -0.081     (0)  
-H(0)         2.088e-038
-   H2             1.044e-038  1.054e-038   -37.981   -37.977     0.004     28.60
-O(0)         2.870e-015
-   O2             1.435e-015  1.449e-015   -14.843   -14.839     0.004     30.77
-S(-2)        0.000e+000
-   HS-            0.000e+000  0.000e+000  -115.510  -115.595    -0.085     20.97
-   H2S            0.000e+000  0.000e+000  -115.718  -115.714     0.004     37.18
-   S-2            0.000e+000  0.000e+000  -121.052  -121.368    -0.315     (0)  
-S(6)         1.527e-002
-   SO4-2          1.050e-002  5.059e-003    -1.979    -2.296    -0.317     15.20
-   CaSO4          4.770e-003  4.816e-003    -2.322    -2.317     0.004      7.68
-   HSO4-          6.642e-008  5.511e-008    -7.178    -7.259    -0.081     40.74
-   CaHSO4+        4.120e-009  3.419e-009    -8.385    -8.466    -0.081     (0)  
-
-------------------------------Saturation indices-------------------------------
-
-	Phase               SI   log IAP   log K(303 K,   1 atm)
-
-	Anhydrite        -0.25     -4.58   -4.33  CaSO4
-	Gypsum            0.00     -4.58   -4.58  CaSO4:2H2O
-	H2(g)           -34.87    -37.98   -3.11  H2
-	H2O(g)           -1.38     -0.00    1.38  H2O
-	H2S(g)         -114.61   -122.59   -7.98  H2S
-	O2(g)           -11.91    -14.84   -2.93  O2
-	Sulfur          -85.68    -80.91    4.77  S
-
-
-Reaction step 7.
-
-Using solution 1.	Pure water
-Using pure phase assemblage 1.	
-Using temperature 1.	
-
--------------------------------Phase assemblage--------------------------------
-
-                                                      Moles in assemblage
-Phase               SI  log IAP  log K(T, P)   Initial       Final       Delta
-
-Anhydrite        -0.24    -4.58     -4.35   1.000e+000           0 -1.000e+000
-Gypsum            0.00    -4.58     -4.58   1.000e+000  1.985e+000  9.853e-001
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	Ca               1.529e-002  1.475e-002
-	S                1.529e-002  1.475e-002
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   6.986      Charge balance
-                                       pe  =  10.337      Adjusted to redox equilibrium
-       Specific Conductance (uS/cm, 31 oC) = 2466
-                          Density (g/cm3)  =   0.99740
-                               Volume (L)  =   0.96998
-                        Activity of water  =   1.000
-                           Ionic strength  =  4.199e-002
-                       Mass of water (kg)  =  9.645e-001
-                 Total alkalinity (eq/kg)  =  1.261e-009
-                    Total carbon (mol/kg)  =  0.000e+000
-                       Total CO2 (mol/kg)  =  0.000e+000
-                      Temperature (deg C)  =  31.00
-                  Electrical balance (eq)  = -1.217e-009
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  20
-                                  Total H  = 1.070714e+002
-                                  Total O  = 5.359471e+001
-
-----------------------------Distribution of species----------------------------
-
-                                               Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
-
-   OH-            1.858e-007  1.526e-007    -6.731    -6.816    -0.085     -3.71
-   H+             1.202e-007  1.033e-007    -6.920    -6.986    -0.066      0.00
-   H2O            5.551e+001  9.996e-001     1.744    -0.000     0.000     18.10
-Ca           1.529e-002
-   Ca+2           1.050e-002  5.154e-003    -1.979    -2.288    -0.309    -17.60
-   CaSO4          4.794e-003  4.841e-003    -2.319    -2.315     0.004      7.71
-   CaOH+          9.975e-009  8.275e-009    -8.001    -8.082    -0.081     (0)  
-   CaHSO4+        4.337e-009  3.597e-009    -8.363    -8.444    -0.081     (0)  
-H(0)         2.989e-038
-   H2             1.494e-038  1.509e-038   -37.826   -37.821     0.004     28.60
-O(0)         2.866e-015
-   O2             1.433e-015  1.447e-015   -14.844   -14.840     0.004     30.84
-S(-2)        0.000e+000
-   HS-            0.000e+000  0.000e+000  -114.999  -115.085    -0.085     21.00
-   H2S            0.000e+000  0.000e+000  -115.207  -115.202     0.004     37.19
-   S-2            0.000e+000  0.000e+000  -120.526  -120.842    -0.316     (0)  
-S(6)         1.529e-002
-   SO4-2          1.050e-002  5.053e-003    -1.979    -2.296    -0.318     15.29
-   CaSO4          4.794e-003  4.841e-003    -2.319    -2.315     0.004      7.71
-   HSO4-          6.998e-008  5.805e-008    -7.155    -7.236    -0.081     40.80
-   CaHSO4+        4.337e-009  3.597e-009    -8.363    -8.444    -0.081     (0)  
-
-------------------------------Saturation indices-------------------------------
-
-	Phase               SI   log IAP   log K(304 K,   1 atm)
-
-	Anhydrite        -0.24     -4.58   -4.35  CaSO4
-	Gypsum            0.00     -4.58   -4.58  CaSO4:2H2O
-	H2(g)           -34.71    -37.82   -3.11  H2
-	H2O(g)           -1.35     -0.00    1.35  H2O
-	H2S(g)         -114.09   -122.07   -7.98  H2S
-	O2(g)           -11.91    -14.84   -2.93  O2
-	Sulfur          -85.30    -80.56    4.74  S
-
-
-Reaction step 8.
-
-Using solution 1.	Pure water
-Using pure phase assemblage 1.	
-Using temperature 1.	
-
--------------------------------Phase assemblage--------------------------------
-
-                                                      Moles in assemblage
-Phase               SI  log IAP  log K(T, P)   Initial       Final       Delta
-
-Anhydrite        -0.23    -4.59     -4.36   1.000e+000           0 -1.000e+000
-Gypsum            0.00    -4.59     -4.59   1.000e+000  1.985e+000  9.852e-001
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	Ca               1.532e-002  1.477e-002
-	S                1.532e-002  1.477e-002
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   6.973      Charge balance
-                                       pe  =  10.272      Adjusted to redox equilibrium
-       Specific Conductance (uS/cm, 32 oC) = 2517
-                          Density (g/cm3)  =   0.99708
-                               Volume (L)  =   0.97029
-                        Activity of water  =   1.000
-                           Ionic strength  =  4.200e-002
-                       Mass of water (kg)  =  9.645e-001
-                 Total alkalinity (eq/kg)  =  1.261e-009
-                    Total carbon (mol/kg)  =  0.000e+000
-                       Total CO2 (mol/kg)  =  0.000e+000
-                      Temperature (deg C)  =  32.00
-                  Electrical balance (eq)  = -1.217e-009
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  17
-                                  Total H  = 1.070715e+002
-                                  Total O  = 5.359485e+001
-
-----------------------------Distribution of species----------------------------
-
-                                               Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
-
-   OH-            1.938e-007  1.591e-007    -6.713    -6.798    -0.086     -3.68
-   H+             1.239e-007  1.065e-007    -6.907    -6.973    -0.066      0.00
-   H2O            5.551e+001  9.996e-001     1.744    -0.000     0.000     18.11
-Ca           1.532e-002
-   Ca+2           1.050e-002  5.148e-003    -1.979    -2.288    -0.309    -17.59
-   CaSO4          4.817e-003  4.864e-003    -2.317    -2.313     0.004      7.74
-   CaOH+          9.673e-009  8.021e-009    -8.014    -8.096    -0.081     (0)  
-   CaHSO4+        4.563e-009  3.784e-009    -8.341    -8.422    -0.081     (0)  
-H(0)         4.251e-038
-   H2             2.125e-038  2.146e-038   -37.673   -37.668     0.004     28.60
-O(0)         2.887e-015
-   O2             1.443e-015  1.457e-015   -14.841   -14.836     0.004     30.91
-S(-2)        0.000e+000
-   HS-            0.000e+000  0.000e+000  -114.500  -114.585    -0.086     21.04
-   H2S            0.000e+000  0.000e+000  -114.706  -114.702     0.004     37.19
-   S-2            0.000e+000  0.000e+000  -120.011  -120.327    -0.316     (0)  
-S(6)         1.532e-002
-   SO4-2          1.050e-002  5.047e-003    -1.979    -2.297    -0.318     15.38
-   CaSO4          4.817e-003  4.864e-003    -2.317    -2.313     0.004      7.74
-   HSO4-          7.371e-008  6.113e-008    -7.132    -7.214    -0.081     40.85
-   CaHSO4+        4.563e-009  3.784e-009    -8.341    -8.422    -0.081     (0)  
-
-------------------------------Saturation indices-------------------------------
-
-	Phase               SI   log IAP   log K(305 K,   1 atm)
-
-	Anhydrite        -0.23     -4.59   -4.36  CaSO4
-	Gypsum            0.00     -4.59   -4.59  CaSO4:2H2O
-	H2(g)           -34.55    -37.67   -3.12  H2
-	H2O(g)           -1.33     -0.00    1.33  H2O
-	H2S(g)         -113.58   -121.56   -7.98  H2S
-	O2(g)           -11.90    -14.84   -2.94  O2
-	Sulfur          -84.94    -80.21    4.72  S
-
-
-Reaction step 9.
-
-Using solution 1.	Pure water
-Using pure phase assemblage 1.	
-Using temperature 1.	
-
--------------------------------Phase assemblage--------------------------------
-
-                                                      Moles in assemblage
-Phase               SI  log IAP  log K(T, P)   Initial       Final       Delta
-
-Anhydrite        -0.22    -4.59     -4.37   1.000e+000           0 -1.000e+000
-Gypsum            0.00    -4.59     -4.59   1.000e+000  1.985e+000  9.852e-001
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	Ca               1.534e-002  1.479e-002
-	S                1.534e-002  1.479e-002
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   6.960      Charge balance
-                                       pe  =  10.206      Adjusted to redox equilibrium
-       Specific Conductance (uS/cm, 33 oC) = 2568
-                          Density (g/cm3)  =   0.99676
-                               Volume (L)  =   0.97060
-                        Activity of water  =   1.000
-                           Ionic strength  =  4.199e-002
-                       Mass of water (kg)  =  9.645e-001
-                 Total alkalinity (eq/kg)  =  1.261e-009
-                    Total carbon (mol/kg)  =  0.000e+000
-                       Total CO2 (mol/kg)  =  0.000e+000
-                      Temperature (deg C)  =  33.00
-                  Electrical balance (eq)  = -1.217e-009
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  17
-                                  Total H  = 1.070716e+002
-                                  Total O  = 5.359497e+001
-
-----------------------------Distribution of species----------------------------
-
-                                               Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
-
-   OH-            2.020e-007  1.658e-007    -6.695    -6.780    -0.086     -3.66
-   H+             1.277e-007  1.097e-007    -6.894    -6.960    -0.066      0.00
-   H2O            5.551e+001  9.996e-001     1.744    -0.000     0.000     18.11
-Ca           1.534e-002
-   Ca+2           1.050e-002  5.142e-003    -1.979    -2.289    -0.310    -17.58
-   CaSO4          4.839e-003  4.886e-003    -2.315    -2.311     0.004      7.77
-   CaOH+          9.381e-009  7.777e-009    -8.028    -8.109    -0.081     (0)  
-   CaHSO4+        4.799e-009  3.978e-009    -8.319    -8.400    -0.081     (0)  
-H(0)         6.054e-038
-   H2             3.027e-038  3.056e-038   -37.519   -37.515     0.004     28.60
-O(0)         2.887e-015
-   O2             1.443e-015  1.457e-015   -14.841   -14.836     0.004     30.97
-S(-2)        0.000e+000
-   HS-            0.000e+000  0.000e+000  -113.997  -114.083    -0.086     21.07
-   H2S            0.000e+000  0.000e+000  -114.202  -114.198     0.004     37.19
-   S-2            0.000e+000  0.000e+000  -119.492  -119.809    -0.317     (0)  
-S(6)         1.534e-002
-   SO4-2          1.050e-002  5.041e-003    -1.979    -2.298    -0.319     15.46
-   CaSO4          4.839e-003  4.886e-003    -2.315    -2.311     0.004      7.77
-   HSO4-          7.763e-008  6.435e-008    -7.110    -7.191    -0.081     40.90
-   CaHSO4+        4.799e-009  3.978e-009    -8.319    -8.400    -0.081     (0)  
-
-------------------------------Saturation indices-------------------------------
-
-	Phase               SI   log IAP   log K(306 K,   1 atm)
-
-	Anhydrite        -0.22     -4.59   -4.37  CaSO4
-	Gypsum            0.00     -4.59   -4.59  CaSO4:2H2O
-	H2(g)           -34.40    -37.51   -3.12  H2
-	H2O(g)           -1.30     -0.00    1.30  H2O
-	H2S(g)         -113.07   -121.04   -7.97  H2S
-	O2(g)           -11.89    -14.84   -2.95  O2
-	Sulfur          -84.57    -79.87    4.70  S
-
-
-Reaction step 10.
-
-Using solution 1.	Pure water
-Using pure phase assemblage 1.	
-Using temperature 1.	
-
--------------------------------Phase assemblage--------------------------------
-
-                                                      Moles in assemblage
-Phase               SI  log IAP  log K(T, P)   Initial       Final       Delta
-
-Anhydrite        -0.21    -4.59     -4.38   1.000e+000           0 -1.000e+000
-Gypsum            0.00    -4.59     -4.59   1.000e+000  1.985e+000  9.852e-001
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	Ca               1.536e-002  1.481e-002
-	S                1.536e-002  1.481e-002
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   6.947      Charge balance
-                                       pe  =  10.139      Adjusted to redox equilibrium
-       Specific Conductance (uS/cm, 34 oC) = 2619
-                          Density (g/cm3)  =   0.99643
-                               Volume (L)  =   0.97093
-                        Activity of water  =   1.000
-                           Ionic strength  =  4.198e-002
-                       Mass of water (kg)  =  9.645e-001
-                 Total alkalinity (eq/kg)  =  1.261e-009
-                    Total carbon (mol/kg)  =  0.000e+000
-                       Total CO2 (mol/kg)  =  0.000e+000
-                      Temperature (deg C)  =  34.00
-                  Electrical balance (eq)  = -1.207e-009
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  22
-                                  Total H  = 1.070717e+002
-                                  Total O  = 5.359508e+001
-
-----------------------------Distribution of species----------------------------
-
-                                               Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
-
-   OH-            2.104e-007  1.727e-007    -6.677    -6.763    -0.086     -3.64
-   H+             1.315e-007  1.129e-007    -6.881    -6.947    -0.066      0.00
-   H2O            5.551e+001  9.996e-001     1.744    -0.000     0.000     18.12
-Ca           1.536e-002
-   Ca+2           1.050e-002  5.134e-003    -1.979    -2.290    -0.311    -17.58
-   CaSO4          4.860e-003  4.907e-003    -2.313    -2.309     0.004      7.80
-   CaOH+          9.100e-009  7.541e-009    -8.041    -8.123    -0.082     (0)  
-   CaHSO4+        5.045e-009  4.181e-009    -8.297    -8.379    -0.082     (0)  
-H(0)         8.626e-038
-   H2             4.313e-038  4.355e-038   -37.365   -37.361     0.004     28.60
-O(0)         2.870e-015
-   O2             1.435e-015  1.449e-015   -14.843   -14.839     0.004     31.04
-S(-2)        0.000e+000
-   HS-            0.000e+000  0.000e+000  -113.493  -113.579    -0.086     21.10
-   H2S            0.000e+000  0.000e+000  -113.696  -113.692     0.004     37.20
-   S-2            0.000e+000  0.000e+000  -118.973  -119.290    -0.317     (0)  
-S(6)         1.536e-002
-   SO4-2          1.050e-002  5.034e-003    -1.979    -2.298    -0.319     15.53
-   CaSO4          4.860e-003  4.907e-003    -2.313    -2.309     0.004      7.80
-   HSO4-          8.173e-008  6.773e-008    -7.088    -7.169    -0.082     40.95
-   CaHSO4+        5.045e-009  4.181e-009    -8.297    -8.379    -0.082     (0)  
-
-------------------------------Saturation indices-------------------------------
-
-	Phase               SI   log IAP   log K(307 K,   1 atm)
-
-	Anhydrite        -0.21     -4.59   -4.38  CaSO4
-	Gypsum            0.00     -4.59   -4.59  CaSO4:2H2O
-	H2(g)           -34.24    -37.36   -3.12  H2
-	H2O(g)           -1.28     -0.00    1.28  H2O
-	H2S(g)         -112.55   -120.53   -7.97  H2S
-	O2(g)           -11.89    -14.84   -2.95  O2
-	Sulfur          -84.20    -79.52    4.68  S
-
-
-Reaction step 11.
-
-Using solution 1.	Pure water
-Using pure phase assemblage 1.	
-Using temperature 1.	
-
--------------------------------Phase assemblage--------------------------------
-
-                                                      Moles in assemblage
-Phase               SI  log IAP  log K(T, P)   Initial       Final       Delta
-
-Anhydrite        -0.20    -4.59     -4.39   1.000e+000           0 -1.000e+000
-Gypsum            0.00    -4.59     -4.59   1.000e+000  1.985e+000  9.852e-001
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	Ca               1.537e-002  1.482e-002
-	S                1.537e-002  1.482e-002
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   6.935      Charge balance
-                                       pe  =  -2.375      Adjusted to redox equilibrium
-       Specific Conductance (uS/cm, 35 oC) = 2670
-                          Density (g/cm3)  =   0.99609
-                               Volume (L)  =   0.97127
-                        Activity of water  =   1.000
-                           Ionic strength  =  4.197e-002
-                       Mass of water (kg)  =  9.645e-001
-                 Total alkalinity (eq/kg)  =  1.261e-009
-                    Total carbon (mol/kg)  =  0.000e+000
-                       Total CO2 (mol/kg)  =  0.000e+000
-                      Temperature (deg C)  =  35.00
-                  Electrical balance (eq)  = -1.167e-009
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  52
-                                  Total H  = 1.070717e+002
-                                  Total O  = 5.359517e+001
-
-----------------------------Distribution of species----------------------------
-
-                                               Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
-
-   OH-            2.191e-007  1.798e-007    -6.659    -6.745    -0.086     -3.62
-   H+             1.354e-007  1.163e-007    -6.868    -6.935    -0.066      0.00
-   H2O            5.551e+001  9.996e-001     1.744    -0.000     0.000     18.12
-Ca           1.537e-002
-   Ca+2           1.049e-002  5.126e-003    -1.979    -2.290    -0.311    -17.57
-   CaSO4          4.879e-003  4.927e-003    -2.312    -2.307     0.004      7.83
-   CaOH+          8.829e-009  7.314e-009    -8.054    -8.136    -0.082     (0)  
-   CaHSO4+        5.302e-009  4.392e-009    -8.276    -8.357    -0.082     (0)  
-H(0)         9.680e-013
-   H2             4.840e-013  4.887e-013   -12.315   -12.311     0.004     28.60
-O(0)         0.000e+000
-   O2             0.000e+000  0.000e+000   -64.640   -64.636     0.004     31.10
-S(-2)        6.431e-014
-   HS-            3.948e-014  3.239e-014   -13.404   -13.490    -0.086     21.12
-   H2S            2.483e-014  2.507e-014   -13.605   -13.601     0.004     37.20
-   S-2            1.357e-019  6.527e-020   -18.867   -19.185    -0.318     (0)  
-S(6)         1.537e-002
-   SO4-2          1.049e-002  5.026e-003    -1.979    -2.299    -0.320     15.60
-   CaSO4          4.879e-003  4.927e-003    -2.312    -2.307     0.004      7.83
-   HSO4-          8.602e-008  7.127e-008    -7.065    -7.147    -0.082     40.99
-   CaHSO4+        5.302e-009  4.392e-009    -8.276    -8.357    -0.082     (0)  
-
-------------------------------Saturation indices-------------------------------
-
-	Phase               SI   log IAP   log K(308 K,   1 atm)
-
-	Anhydrite        -0.20     -4.59   -4.39  CaSO4
-	Gypsum            0.00     -4.59   -4.59  CaSO4:2H2O
-	H2(g)            -9.19    -12.31   -3.12  H2
-	H2O(g)           -1.26     -0.00    1.26  H2O
-	H2S(g)          -12.45    -20.42   -7.97  H2S
-	O2(g)           -61.68    -64.64   -2.96  O2
-	Sulfur           -9.14     -4.48    4.66  S
-
-
-Reaction step 12.
-
-Using solution 1.	Pure water
-Using pure phase assemblage 1.	
-Using temperature 1.	
-
--------------------------------Phase assemblage--------------------------------
-
-                                                      Moles in assemblage
-Phase               SI  log IAP  log K(T, P)   Initial       Final       Delta
-
-Anhydrite        -0.19    -4.59     -4.40   1.000e+000           0 -1.000e+000
-Gypsum            0.00    -4.59     -4.59   1.000e+000  1.985e+000  9.852e-001
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	Ca               1.538e-002  1.484e-002
-	S                1.538e-002  1.484e-002
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   6.922      Charge balance
-                                       pe  =  10.010      Adjusted to redox equilibrium
-       Specific Conductance (uS/cm, 36 oC) = 2720
-                          Density (g/cm3)  =   0.99574
-                               Volume (L)  =   0.97161
-                        Activity of water  =   1.000
-                           Ionic strength  =  4.194e-002
-                       Mass of water (kg)  =  9.645e-001
-                 Total alkalinity (eq/kg)  =  1.261e-009
-                    Total carbon (mol/kg)  =  0.000e+000
-                       Total CO2 (mol/kg)  =  0.000e+000
-                      Temperature (deg C)  =  36.00
-                  Electrical balance (eq)  = -1.210e-009
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  22
-                                  Total H  = 1.070718e+002
-                                  Total O  = 5.359524e+001
-
-----------------------------Distribution of species----------------------------
-
-                                               Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
-
-   OH-            2.281e-007  1.871e-007    -6.642    -6.728    -0.086     -3.60
-   H+             1.394e-007  1.197e-007    -6.856    -6.922    -0.066      0.00
-   H2O            5.551e+001  9.996e-001     1.744    -0.000     0.000     18.13
-Ca           1.538e-002
-   Ca+2           1.049e-002  5.118e-003    -1.979    -2.291    -0.312    -17.57
-   CaSO4          4.897e-003  4.945e-003    -2.310    -2.306     0.004      7.86
-   CaOH+          8.567e-009  7.095e-009    -8.067    -8.149    -0.082     (0)  
-   CaHSO4+        5.570e-009  4.613e-009    -8.254    -8.336    -0.082     (0)  
-H(0)         1.727e-037
-   H2             8.637e-038  8.721e-038   -37.064   -37.059     0.004     28.60
-O(0)         2.877e-015
-   O2             1.439e-015  1.453e-015   -14.842   -14.838     0.004     31.16
-S(-2)        0.000e+000
-   HS-            0.000e+000  0.000e+000  -112.507  -112.594    -0.086     21.15
-   H2S            0.000e+000  0.000e+000  -112.707  -112.703     0.004     37.20
-   S-2            0.000e+000  0.000e+000  -117.955  -118.274    -0.318     (0)  
-S(6)         1.538e-002
-   SO4-2          1.049e-002  5.018e-003    -1.979    -2.300    -0.320     15.66
-   CaSO4          4.897e-003  4.945e-003    -2.310    -2.306     0.004      7.86
-   HSO4-          9.052e-008  7.497e-008    -7.043    -7.125    -0.082     41.04
-   CaHSO4+        5.570e-009  4.613e-009    -8.254    -8.336    -0.082     (0)  
-
-------------------------------Saturation indices-------------------------------
-
-	Phase               SI   log IAP   log K(309 K,   1 atm)
-
-	Anhydrite        -0.19     -4.59   -4.40  CaSO4
-	Gypsum            0.00     -4.59   -4.59  CaSO4:2H2O
-	H2(g)           -33.94    -37.06   -3.12  H2
-	H2O(g)           -1.23     -0.00    1.23  H2O
-	H2S(g)         -111.55   -119.52   -7.97  H2S
-	O2(g)           -11.87    -14.84   -2.96  O2
-	Sulfur          -83.47    -78.84    4.63  S
-
-
-Reaction step 13.
-
-Using solution 1.	Pure water
-Using pure phase assemblage 1.	
-Using temperature 1.	
-
--------------------------------Phase assemblage--------------------------------
-
-                                                      Moles in assemblage
-Phase               SI  log IAP  log K(T, P)   Initial       Final       Delta
-
-Anhydrite        -0.18    -4.59     -4.42   1.000e+000           0 -1.000e+000
-Gypsum            0.00    -4.59     -4.59   1.000e+000  1.985e+000  9.852e-001
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	Ca               1.539e-002  1.485e-002
-	S                1.539e-002  1.485e-002
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   6.910      Charge balance
-                                       pe  =   9.977      Adjusted to redox equilibrium
-       Specific Conductance (uS/cm, 37 oC) = 2771
-                          Density (g/cm3)  =   0.99539
-                               Volume (L)  =   0.97196
-                        Activity of water  =   1.000
-                           Ionic strength  =  4.191e-002
-                       Mass of water (kg)  =  9.645e-001
-                 Total alkalinity (eq/kg)  =  1.261e-009
-                    Total carbon (mol/kg)  =  0.000e+000
-                       Total CO2 (mol/kg)  =  0.000e+000
-                      Temperature (deg C)  =  37.00
-                  Electrical balance (eq)  = -1.209e-009
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  15
-                                  Total H  = 1.070718e+002
-                                  Total O  = 5.359529e+001
-
-----------------------------Distribution of species----------------------------
-
-                                               Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
-
-   OH-            2.374e-007  1.947e-007    -6.624    -6.711    -0.086     -3.59
-   H+             1.434e-007  1.231e-007    -6.843    -6.910    -0.066      0.00
-   H2O            5.551e+001  9.996e-001     1.744    -0.000     0.000     18.14
-Ca           1.539e-002
-   Ca+2           1.048e-002  5.109e-003    -1.980    -2.292    -0.312    -17.57
-   CaSO4          4.914e-003  4.961e-003    -2.309    -2.304     0.004      7.88
-   CaOH+          8.315e-009  6.884e-009    -8.080    -8.162    -0.082     (0)  
-   CaHSO4+        5.848e-009  4.842e-009    -8.233    -8.315    -0.082     (0)  
-H(0)         2.109e-037
-   H2             1.054e-037  1.065e-037   -36.977   -36.973     0.004     28.60
-O(0)         3.845e-015
-   O2             1.922e-015  1.941e-015   -14.716   -14.712     0.004     31.22
-S(-2)        0.000e+000
-   HS-            0.000e+000  0.000e+000  -112.270  -112.356    -0.086     21.17
-   H2S            0.000e+000  0.000e+000  -112.468  -112.464     0.004     37.20
-   S-2            0.000e+000  0.000e+000  -117.703  -118.022    -0.319     (0)  
-S(6)         1.539e-002
-   SO4-2          1.048e-002  5.009e-003    -1.980    -2.300    -0.321     15.72
-   CaSO4          4.914e-003  4.961e-003    -2.309    -2.304     0.004      7.88
-   HSO4-          9.522e-008  7.883e-008    -7.021    -7.103    -0.082     41.08
-   CaHSO4+        5.848e-009  4.842e-009    -8.233    -8.315    -0.082     (0)  
-
-------------------------------Saturation indices-------------------------------
-
-	Phase               SI   log IAP   log K(310 K,   1 atm)
-
-	Anhydrite        -0.18     -4.59   -4.42  CaSO4
-	Gypsum            0.00     -4.59   -4.59  CaSO4:2H2O
-	H2(g)           -33.85    -36.97   -3.12  H2
-	H2O(g)           -1.21     -0.00    1.21  H2O
-	H2S(g)         -111.30   -119.27   -7.97  H2S
-	O2(g)           -11.74    -14.71   -2.97  O2
-	Sulfur          -83.30    -78.69    4.61  S
-
-
-Reaction step 14.
-
-Using solution 1.	Pure water
-Using pure phase assemblage 1.	
-Using temperature 1.	
-
--------------------------------Phase assemblage--------------------------------
-
-                                                      Moles in assemblage
-Phase               SI  log IAP  log K(T, P)   Initial       Final       Delta
-
-Anhydrite        -0.17    -4.59     -4.43   1.000e+000           0 -1.000e+000
-Gypsum            0.00    -4.59     -4.59   1.000e+000  1.985e+000  9.851e-001
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	Ca               1.540e-002  1.485e-002
-	S                1.540e-002  1.485e-002
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   6.898      Charge balance
-                                       pe  =   9.881      Adjusted to redox equilibrium
-       Specific Conductance (uS/cm, 38 oC) = 2822
-                          Density (g/cm3)  =   0.99502
-                               Volume (L)  =   0.97232
-                        Activity of water  =   1.000
-                           Ionic strength  =  4.188e-002
-                       Mass of water (kg)  =  9.645e-001
-                 Total alkalinity (eq/kg)  =  1.261e-009
-                    Total carbon (mol/kg)  =  0.000e+000
-                       Total CO2 (mol/kg)  =  0.000e+000
-                      Temperature (deg C)  =  38.00
-                  Electrical balance (eq)  = -1.212e-009
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  18
-                                  Total H  = 1.070718e+002
-                                  Total O  = 5.359533e+001
-
-----------------------------Distribution of species----------------------------
-
-                                               Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
-
-   OH-            2.470e-007  2.024e-007    -6.607    -6.694    -0.086     -3.58
-   H+             1.475e-007  1.266e-007    -6.831    -6.898    -0.066      0.00
-   H2O            5.551e+001  9.996e-001     1.744    -0.000     0.000     18.14
-Ca           1.540e-002
-   Ca+2           1.047e-002  5.099e-003    -1.980    -2.293    -0.312    -17.57
-   CaSO4          4.929e-003  4.977e-003    -2.307    -2.303     0.004      7.91
-   CaOH+          8.072e-009  6.681e-009    -8.093    -8.175    -0.082     (0)  
-   CaHSO4+        6.139e-009  5.081e-009    -8.212    -8.294    -0.082     (0)  
-H(0)         3.435e-037
-   H2             1.718e-037  1.734e-037   -36.765   -36.761     0.004     28.59
-O(0)         2.873e-015
-   O2             1.437e-015  1.450e-015   -14.843   -14.838     0.004     31.28
-S(-2)        0.000e+000
-   HS-            0.000e+000  0.000e+000  -111.531  -111.618    -0.086     21.19
-   H2S            0.000e+000  0.000e+000  -111.727  -111.723     0.004     37.21
-   S-2            0.000e+000  0.000e+000  -116.948  -117.268    -0.319     (0)  
-S(6)         1.540e-002
-   SO4-2          1.047e-002  4.999e-003    -1.980    -2.301    -0.321     15.78
-   CaSO4          4.929e-003  4.977e-003    -2.307    -2.303     0.004      7.91
-   HSO4-          1.001e-007  8.288e-008    -6.999    -7.082    -0.082     41.12
-   CaHSO4+        6.139e-009  5.081e-009    -8.212    -8.294    -0.082     (0)  
-
-------------------------------Saturation indices-------------------------------
-
-	Phase               SI   log IAP   log K(311 K,   1 atm)
-
-	Anhydrite        -0.17     -4.59   -4.43  CaSO4
-	Gypsum            0.00     -4.59   -4.59  CaSO4:2H2O
-	H2(g)           -33.64    -36.76   -3.13  H2
-	H2O(g)           -1.18     -0.00    1.18  H2O
-	H2S(g)         -110.55   -118.52   -7.97  H2S
-	O2(g)           -11.86    -14.84   -2.97  O2
-	Sulfur          -82.76    -78.17    4.59  S
-
-
-Reaction step 15.
-
-Using solution 1.	Pure water
-Using pure phase assemblage 1.	
-Using temperature 1.	
-
--------------------------------Phase assemblage--------------------------------
-
-                                                      Moles in assemblage
-Phase               SI  log IAP  log K(T, P)   Initial       Final       Delta
-
-Anhydrite        -0.16    -4.60     -4.44   1.000e+000           0 -1.000e+000
-Gypsum            0.00    -4.60     -4.60   1.000e+000  1.985e+000  9.851e-001
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	Ca               1.540e-002  1.486e-002
-	S                1.540e-002  1.486e-002
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   6.885      Charge balance
-                                       pe  =   9.817      Adjusted to redox equilibrium
-       Specific Conductance (uS/cm, 39 oC) = 2872
-                          Density (g/cm3)  =   0.99465
-                               Volume (L)  =   0.97268
-                        Activity of water  =   1.000
-                           Ionic strength  =  4.184e-002
-                       Mass of water (kg)  =  9.645e-001
-                 Total alkalinity (eq/kg)  =  1.261e-009
-                    Total carbon (mol/kg)  =  0.000e+000
-                       Total CO2 (mol/kg)  =  0.000e+000
-                      Temperature (deg C)  =  39.00
-                  Electrical balance (eq)  = -1.211e-009
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  15
-                                  Total H  = 1.070719e+002
-                                  Total O  = 5.359535e+001
-
-----------------------------Distribution of species----------------------------
-
-                                               Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
-
-   OH-            2.569e-007  2.105e-007    -6.590    -6.677    -0.087     -3.56
-   H+             1.517e-007  1.302e-007    -6.819    -6.885    -0.067      0.00
-   H2O            5.551e+001  9.996e-001     1.744    -0.000     0.000     18.15
-Ca           1.540e-002
-   Ca+2           1.046e-002  5.089e-003    -1.981    -2.293    -0.313    -17.57
-   CaSO4          4.943e-003  4.991e-003    -2.306    -2.302     0.004      7.94
-   CaOH+          7.837e-009  6.484e-009    -8.106    -8.188    -0.082     (0)  
-   CaHSO4+        6.441e-009  5.329e-009    -8.191    -8.273    -0.082     (0)  
-H(0)         4.828e-037
-   H2             2.414e-037  2.437e-037   -36.617   -36.613     0.004     28.59
-O(0)         2.872e-015
-   O2             1.436e-015  1.450e-015   -14.843   -14.839     0.004     31.34
-S(-2)        0.000e+000
-   HS-            0.000e+000  0.000e+000  -111.048  -111.135    -0.087     21.21
-   H2S            0.000e+000  0.000e+000  -111.242  -111.238     0.004     37.21
-   S-2            0.000e+000  0.000e+000  -116.450  -116.770    -0.320     (0)  
-S(6)         1.540e-002
-   SO4-2          1.046e-002  4.989e-003    -1.981    -2.302    -0.321     15.83
-   CaSO4          4.943e-003  4.991e-003    -2.306    -2.302     0.004      7.94
-   HSO4-          1.053e-007  8.711e-008    -6.978    -7.060    -0.082     41.15
-   CaHSO4+        6.441e-009  5.329e-009    -8.191    -8.273    -0.082     (0)  
-
-------------------------------Saturation indices-------------------------------
-
-	Phase               SI   log IAP   log K(312 K,   1 atm)
-
-	Anhydrite        -0.16     -4.60   -4.44  CaSO4
-	Gypsum            0.00     -4.60   -4.60  CaSO4:2H2O
-	H2(g)           -33.49    -36.61   -3.13  H2
-	H2O(g)           -1.16     -0.00    1.16  H2O
-	H2S(g)         -110.06   -118.02   -7.96  H2S
-	O2(g)           -11.86    -14.84   -2.98  O2
-	Sulfur          -82.40    -77.83    4.57  S
-
-
-Reaction step 16.
-
-Using solution 1.	Pure water
-Using pure phase assemblage 1.	
-Using temperature 1.	
-
--------------------------------Phase assemblage--------------------------------
-
-                                                      Moles in assemblage
-Phase               SI  log IAP  log K(T, P)   Initial       Final       Delta
-
-Anhydrite        -0.15    -4.60     -4.45   1.000e+000           0 -1.000e+000
-Gypsum            0.00    -4.60     -4.60   1.000e+000  1.985e+000  9.851e-001
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	Ca               1.540e-002  1.486e-002
-	S                1.540e-002  1.486e-002
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   6.874      Charge balance
-                                       pe  =   9.754      Adjusted to redox equilibrium
-       Specific Conductance (uS/cm, 40 oC) = 2923
-                          Density (g/cm3)  =   0.99427
-                               Volume (L)  =   0.97305
-                        Activity of water  =   1.000
-                           Ionic strength  =  4.179e-002
-                       Mass of water (kg)  =  9.645e-001
-                 Total alkalinity (eq/kg)  =  1.261e-009
-                    Total carbon (mol/kg)  =  0.000e+000
-                       Total CO2 (mol/kg)  =  0.000e+000
-                      Temperature (deg C)  =  40.00
-                  Electrical balance (eq)  = -1.214e-009
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  18
-                                  Total H  = 1.070719e+002
-                                  Total O  = 5.359535e+001
-
-----------------------------Distribution of species----------------------------
-
-                                               Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
-
-   OH-            2.670e-007  2.187e-007    -6.573    -6.660    -0.087     -3.55
-   H+             1.560e-007  1.338e-007    -6.807    -6.874    -0.067      0.00
-   H2O            5.551e+001  9.996e-001     1.744    -0.000     0.000     18.16
-Ca           1.540e-002
-   Ca+2           1.045e-002  5.078e-003    -1.981    -2.294    -0.313    -17.57
-   CaSO4          4.956e-003  5.004e-003    -2.305    -2.301     0.004      7.96
-   CaOH+          7.610e-009  6.295e-009    -8.119    -8.201    -0.082     (0)  
-   CaHSO4+        6.755e-009  5.587e-009    -8.170    -8.253    -0.082     (0)  
-H(0)         6.772e-037
-   H2             3.386e-037  3.419e-037   -36.470   -36.466     0.004     28.59
-O(0)         2.869e-015
-   O2             1.434e-015  1.448e-015   -14.843   -14.839     0.004     31.40
-S(-2)        0.000e+000
-   HS-            0.000e+000  0.000e+000  -110.568  -110.655    -0.087     21.23
-   H2S            0.000e+000  0.000e+000  -110.760  -110.755     0.004     37.21
-   S-2            0.000e+000  0.000e+000  -115.954  -116.274    -0.320     (0)  
-S(6)         1.540e-002
-   SO4-2          1.045e-002  4.978e-003    -1.981    -2.303    -0.322     15.88
-   CaSO4          4.956e-003  5.004e-003    -2.305    -2.301     0.004      7.96
-   HSO4-          1.106e-007  9.153e-008    -6.956    -7.038    -0.082     41.19
-   CaHSO4+        6.755e-009  5.587e-009    -8.170    -8.253    -0.082     (0)  
-
-------------------------------Saturation indices-------------------------------
-
-	Phase               SI   log IAP   log K(313 K,   1 atm)
-
-	Anhydrite        -0.15     -4.60   -4.45  CaSO4
-	Gypsum            0.00     -4.60   -4.60  CaSO4:2H2O
-	H2(g)           -33.34    -36.47   -3.13  H2
-	H2O(g)           -1.14     -0.00    1.14  H2O
-	H2S(g)         -109.57   -117.53   -7.96  H2S
-	O2(g)           -11.85    -14.84   -2.98  O2
-	Sulfur          -82.05    -77.50    4.55  S
-
-
-Reaction step 17.
-
-Using solution 1.	Pure water
-Using pure phase assemblage 1.	
-Using temperature 1.	
-
--------------------------------Phase assemblage--------------------------------
-
-                                                      Moles in assemblage
-Phase               SI  log IAP  log K(T, P)   Initial       Final       Delta
-
-Anhydrite        -0.14    -4.60     -4.46   1.000e+000           0 -1.000e+000
-Gypsum            0.00    -4.60     -4.60   1.000e+000  1.985e+000  9.851e-001
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	Ca               1.540e-002  1.485e-002
-	S                1.540e-002  1.485e-002
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   6.862      Charge balance
-                                       pe  =   9.691      Adjusted to redox equilibrium
-       Specific Conductance (uS/cm, 41 oC) = 2973
-                          Density (g/cm3)  =   0.99388
-                               Volume (L)  =   0.97343
-                        Activity of water  =   1.000
-                           Ionic strength  =  4.174e-002
-                       Mass of water (kg)  =  9.645e-001
-                 Total alkalinity (eq/kg)  =  1.261e-009
-                    Total carbon (mol/kg)  =  0.000e+000
-                       Total CO2 (mol/kg)  =  0.000e+000
-                      Temperature (deg C)  =  41.00
-                  Electrical balance (eq)  = -1.213e-009
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  15
-                                  Total H  = 1.070719e+002
-                                  Total O  = 5.359534e+001
-
-----------------------------Distribution of species----------------------------
-
-                                               Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
-
-   OH-            2.775e-007  2.273e-007    -6.557    -6.643    -0.087     -3.55
-   H+             1.603e-007  1.375e-007    -6.795    -6.862    -0.067      0.00
-   H2O            5.551e+001  9.996e-001     1.744    -0.000     0.000     18.16
-Ca           1.540e-002
-   Ca+2           1.043e-002  5.066e-003    -1.982    -2.295    -0.314    -17.57
-   CaSO4          4.967e-003  5.015e-003    -2.304    -2.300     0.004      7.99
-   CaOH+          7.392e-009  6.113e-009    -8.131    -8.214    -0.083     (0)  
-   CaHSO4+        7.081e-009  5.856e-009    -8.150    -8.232    -0.083     (0)  
-H(0)         9.471e-037
-   H2             4.735e-037  4.781e-037   -36.325   -36.320     0.004     28.59
-O(0)         2.871e-015
-   O2             1.435e-015  1.449e-015   -14.843   -14.839     0.004     31.46
-S(-2)        0.000e+000
-   HS-            0.000e+000  0.000e+000  -110.093  -110.179    -0.087     21.25
-   H2S            0.000e+000  0.000e+000  -110.282  -110.278     0.004     37.22
-   S-2            0.000e+000  0.000e+000  -115.463  -115.784    -0.321     (0)  
-S(6)         1.540e-002
-   SO4-2          1.043e-002  4.967e-003    -1.982    -2.304    -0.322     15.92
-   CaSO4          4.967e-003  5.015e-003    -2.304    -2.300     0.004      7.99
-   HSO4-          1.163e-007  9.614e-008    -6.935    -7.017    -0.083     41.22
-   CaHSO4+        7.081e-009  5.856e-009    -8.150    -8.232    -0.083     (0)  
-
-------------------------------Saturation indices-------------------------------
-
-	Phase               SI   log IAP   log K(314 K,   1 atm)
-
-	Anhydrite        -0.14     -4.60   -4.46  CaSO4
-	Gypsum            0.00     -4.60   -4.60  CaSO4:2H2O
-	H2(g)           -33.19    -36.32   -3.13  H2
-	H2O(g)           -1.12     -0.00    1.12  H2O
-	H2S(g)         -109.08   -117.04   -7.96  H2S
-	O2(g)           -11.85    -14.84   -2.99  O2
-	Sulfur          -81.70    -77.17    4.53  S
-
-
-Reaction step 18.
-
-Using solution 1.	Pure water
-Using pure phase assemblage 1.	
-Using temperature 1.	
-
--------------------------------Phase assemblage--------------------------------
-
-                                                      Moles in assemblage
-Phase               SI  log IAP  log K(T, P)   Initial       Final       Delta
-
-Anhydrite        -0.13    -4.60     -4.48   1.000e+000           0 -1.000e+000
-Gypsum            0.00    -4.60     -4.60   1.000e+000  1.985e+000  9.852e-001
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	Ca               1.540e-002  1.485e-002
-	S                1.540e-002  1.485e-002
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   6.850      Charge balance
-                                       pe  =   9.629      Adjusted to redox equilibrium
-       Specific Conductance (uS/cm, 42 oC) = 3023
-                          Density (g/cm3)  =   0.99349
-                               Volume (L)  =   0.97382
-                        Activity of water  =   1.000
-                           Ionic strength  =  4.168e-002
-                       Mass of water (kg)  =  9.645e-001
-                 Total alkalinity (eq/kg)  =  1.261e-009
-                    Total carbon (mol/kg)  =  0.000e+000
-                       Total CO2 (mol/kg)  =  0.000e+000
-                      Temperature (deg C)  =  42.00
-                  Electrical balance (eq)  = -1.213e-009
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  15
-                                  Total H  = 1.070718e+002
-                                  Total O  = 5.359532e+001
-
-----------------------------Distribution of species----------------------------
-
-                                               Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
-
-   OH-            2.883e-007  2.360e-007    -6.540    -6.627    -0.087     -3.54
-   H+             1.647e-007  1.412e-007    -6.783    -6.850    -0.067      0.00
-   H2O            5.551e+001  9.996e-001     1.744    -0.000     0.000     18.17
-Ca           1.540e-002
-   Ca+2           1.042e-002  5.054e-003    -1.982    -2.296    -0.314    -17.57
-   CaSO4          4.977e-003  5.025e-003    -2.303    -2.299     0.004      8.01
-   CaHSO4+        7.420e-009  6.135e-009    -8.130    -8.212    -0.083     (0)  
-   CaOH+          7.181e-009  5.937e-009    -8.144    -8.226    -0.083     (0)  
-H(0)         1.318e-036
-   H2             6.592e-037  6.656e-037   -36.181   -36.177     0.004     28.59
-O(0)         2.887e-015
-   O2             1.443e-015  1.457e-015   -14.841   -14.836     0.004     31.51
-S(-2)        0.000e+000
-   HS-            0.000e+000  0.000e+000  -109.624  -109.711    -0.087     21.26
-   H2S            0.000e+000  0.000e+000  -109.811  -109.807     0.004     37.22
-   S-2            0.000e+000  0.000e+000  -114.980  -115.301    -0.321     (0)  
-S(6)         1.540e-002
-   SO4-2          1.042e-002  4.956e-003    -1.982    -2.305    -0.323     15.96
-   CaSO4          4.977e-003  5.025e-003    -2.303    -2.299     0.004      8.01
-   HSO4-          1.221e-007  1.010e-007    -6.913    -6.996    -0.083     41.26
-   CaHSO4+        7.420e-009  6.135e-009    -8.130    -8.212    -0.083     (0)  
-
-------------------------------Saturation indices-------------------------------
-
-	Phase               SI   log IAP   log K(315 K,   1 atm)
-
-	Anhydrite        -0.13     -4.60   -4.48  CaSO4
-	Gypsum            0.00     -4.60   -4.60  CaSO4:2H2O
-	H2(g)           -33.05    -36.18   -3.13  H2
-	H2O(g)           -1.09     -0.00    1.09  H2O
-	H2S(g)         -108.60   -116.56   -7.96  H2S
-	O2(g)           -11.84    -14.84   -2.99  O2
-	Sulfur          -81.36    -76.85    4.51  S
-
-
-Reaction step 19.
-
-Using solution 1.	Pure water
-Using pure phase assemblage 1.	
-Using temperature 1.	
-
--------------------------------Phase assemblage--------------------------------
-
-                                                      Moles in assemblage
-Phase               SI  log IAP  log K(T, P)   Initial       Final       Delta
-
-Anhydrite        -0.12    -4.60     -4.49   1.000e+000           0 -1.000e+000
-Gypsum            0.00    -4.60     -4.60   1.000e+000  1.985e+000  9.852e-001
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	Ca               1.539e-002  1.484e-002
-	S                1.539e-002  1.484e-002
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   6.839      Charge balance
-                                       pe  =   9.566      Adjusted to redox equilibrium
-       Specific Conductance (uS/cm, 43 oC) = 3073
-                          Density (g/cm3)  =   0.99308
-                               Volume (L)  =   0.97421
-                        Activity of water  =   1.000
-                           Ionic strength  =  4.161e-002
-                       Mass of water (kg)  =  9.645e-001
-                 Total alkalinity (eq/kg)  =  1.261e-009
-                    Total carbon (mol/kg)  =  0.000e+000
-                       Total CO2 (mol/kg)  =  0.000e+000
-                      Temperature (deg C)  =  43.00
-                  Electrical balance (eq)  = -1.214e-009
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  15
-                                  Total H  = 1.070718e+002
-                                  Total O  = 5.359527e+001
-
-----------------------------Distribution of species----------------------------
-
-                                               Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
-
-   OH-            2.994e-007  2.451e-007    -6.524    -6.611    -0.087     -3.54
-   H+             1.691e-007  1.450e-007    -6.772    -6.839    -0.067      0.00
-   H2O            5.551e+001  9.996e-001     1.744    -0.000     0.000     18.18
-Ca           1.539e-002
-   Ca+2           1.040e-002  5.042e-003    -1.983    -2.297    -0.315    -17.57
-   CaSO4          4.986e-003  5.034e-003    -2.302    -2.298     0.004      8.04
-   CaHSO4+        7.772e-009  6.424e-009    -8.109    -8.192    -0.083     (0)  
-   CaOH+          6.978e-009  5.768e-009    -8.156    -8.239    -0.083     (0)  
-H(0)         1.841e-036
-   H2             9.203e-037  9.292e-037   -36.036   -36.032     0.004     28.59
-O(0)         2.875e-015
-   O2             1.437e-015  1.451e-015   -14.842   -14.838     0.004     31.57
-S(-2)        0.000e+000
-   HS-            0.000e+000  0.000e+000  -109.151  -109.238    -0.087     21.28
-   H2S            0.000e+000  0.000e+000  -109.335  -109.331     0.004     37.22
-   S-2            0.000e+000  0.000e+000  -114.491  -114.812    -0.321     (0)  
-S(6)         1.539e-002
-   SO4-2          1.040e-002  4.943e-003    -1.983    -2.306    -0.323     15.99
-   CaSO4          4.986e-003  5.034e-003    -2.302    -2.298     0.004      8.04
-   HSO4-          1.282e-007  1.060e-007    -6.892    -6.975    -0.083     41.29
-   CaHSO4+        7.772e-009  6.424e-009    -8.109    -8.192    -0.083     (0)  
-
-------------------------------Saturation indices-------------------------------
-
-	Phase               SI   log IAP   log K(316 K,   1 atm)
-
-	Anhydrite        -0.12     -4.60   -4.49  CaSO4
-	Gypsum            0.00     -4.60   -4.60  CaSO4:2H2O
-	H2(g)           -32.90    -36.03   -3.13  H2
-	H2O(g)           -1.07     -0.00    1.07  H2O
-	H2S(g)         -108.12   -116.08   -7.96  H2S
-	O2(g)           -11.84    -14.84   -3.00  O2
-	Sulfur          -81.01    -76.52    4.49  S
-
-
-Reaction step 20.
-
-Using solution 1.	Pure water
-Using pure phase assemblage 1.	
-Using temperature 1.	
-
--------------------------------Phase assemblage--------------------------------
-
-                                                      Moles in assemblage
-Phase               SI  log IAP  log K(T, P)   Initial       Final       Delta
-
-Anhydrite        -0.11    -4.61     -4.50   1.000e+000           0 -1.000e+000
-Gypsum            0.00    -4.61     -4.61   1.000e+000  1.985e+000  9.852e-001
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	Ca               1.538e-002  1.483e-002
-	S                1.538e-002  1.483e-002
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   6.827      Charge balance
-                                       pe  =   9.504      Adjusted to redox equilibrium
-       Specific Conductance (uS/cm, 44 oC) = 3122
-                          Density (g/cm3)  =   0.99267
-                               Volume (L)  =   0.97461
-                        Activity of water  =   1.000
-                           Ionic strength  =  4.154e-002
-                       Mass of water (kg)  =  9.645e-001
-                 Total alkalinity (eq/kg)  =  1.261e-009
-                    Total carbon (mol/kg)  =  0.000e+000
-                       Total CO2 (mol/kg)  =  0.000e+000
-                      Temperature (deg C)  =  44.00
-                  Electrical balance (eq)  = -1.215e-009
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  15
-                                  Total H  = 1.070718e+002
-                                  Total O  = 5.359521e+001
-
-----------------------------Distribution of species----------------------------
-
-                                               Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
-
-   OH-            3.109e-007  2.544e-007    -6.507    -6.594    -0.087     -3.53
-   H+             1.737e-007  1.488e-007    -6.760    -6.827    -0.067      0.00
-   H2O            5.551e+001  9.996e-001     1.744    -0.000     0.000     18.19
-Ca           1.538e-002
-   Ca+2           1.039e-002  5.028e-003    -1.984    -2.299    -0.315    -17.58
-   CaSO4          4.993e-003  5.041e-003    -2.302    -2.297     0.004      8.06
-   CaHSO4+        8.138e-009  6.724e-009    -8.090    -8.172    -0.083     (0)  
-   CaOH+          6.782e-009  5.604e-009    -8.169    -8.251    -0.083     (0)  
-H(0)         2.554e-036
-   H2             1.277e-036  1.289e-036   -35.894   -35.890     0.004     28.59
-O(0)         2.886e-015
-   O2             1.443e-015  1.457e-015   -14.841   -14.837     0.004     31.62
-S(-2)        0.000e+000
-   HS-            0.000e+000  0.000e+000  -108.687  -108.774    -0.087     21.29
-   H2S            0.000e+000  0.000e+000  -108.869  -108.865     0.004     37.22
-   S-2            0.000e+000  0.000e+000  -114.012  -114.334    -0.322     (0)  
-S(6)         1.538e-002
-   SO4-2          1.039e-002  4.931e-003    -1.984    -2.307    -0.324     16.02
-   CaSO4          4.993e-003  5.041e-003    -2.302    -2.297     0.004      8.06
-   HSO4-          1.346e-007  1.112e-007    -6.871    -6.954    -0.083     41.32
-   CaHSO4+        8.138e-009  6.724e-009    -8.090    -8.172    -0.083     (0)  
-
-------------------------------Saturation indices-------------------------------
-
-	Phase               SI   log IAP   log K(317 K,   1 atm)
-
-	Anhydrite        -0.11     -4.61   -4.50  CaSO4
-	Gypsum            0.00     -4.61   -4.61  CaSO4:2H2O
-	H2(g)           -32.76    -35.89   -3.13  H2
-	H2O(g)           -1.05     -0.00    1.05  H2O
-	H2S(g)         -107.65   -115.60   -7.96  H2S
-	O2(g)           -11.83    -14.84   -3.00  O2
-	Sulfur          -80.67    -76.20    4.46  S
-
-
-Reaction step 21.
-
-Using solution 1.	Pure water
-Using pure phase assemblage 1.	
-Using temperature 1.	
-
--------------------------------Phase assemblage--------------------------------
-
-                                                      Moles in assemblage
-Phase               SI  log IAP  log K(T, P)   Initial       Final       Delta
-
-Anhydrite        -0.10    -4.61     -4.51   1.000e+000           0 -1.000e+000
-Gypsum            0.00    -4.61     -4.61   1.000e+000  1.985e+000  9.852e-001
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	Ca               1.537e-002  1.482e-002
-	S                1.537e-002  1.482e-002
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   6.816      Charge balance
-                                       pe  =   9.443      Adjusted to redox equilibrium
-       Specific Conductance (uS/cm, 45 oC) = 3171
-                          Density (g/cm3)  =   0.99225
-                               Volume (L)  =   0.97502
-                        Activity of water  =   1.000
-                           Ionic strength  =  4.147e-002
-                       Mass of water (kg)  =  9.645e-001
-                 Total alkalinity (eq/kg)  =  1.261e-009
-                    Total carbon (mol/kg)  =  0.000e+000
-                       Total CO2 (mol/kg)  =  0.000e+000
-                      Temperature (deg C)  =  45.00
-                  Electrical balance (eq)  = -1.216e-009
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  15
-                                  Total H  = 1.070717e+002
-                                  Total O  = 5.359514e+001
-
-----------------------------Distribution of species----------------------------
-
-                                               Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
-
-   OH-            3.227e-007  2.640e-007    -6.491    -6.578    -0.087     -3.53
-   H+             1.782e-007  1.527e-007    -6.749    -6.816    -0.067      0.00
-   H2O            5.551e+001  9.996e-001     1.744    -0.000     0.000     18.19
-Ca           1.537e-002
-   Ca+2           1.037e-002  5.015e-003    -1.984    -2.300    -0.315    -17.58
-   CaSO4          4.999e-003  5.047e-003    -2.301    -2.297     0.004      8.08
-   CaHSO4+        8.517e-009  7.036e-009    -8.070    -8.153    -0.083     (0)  
-   CaOH+          6.593e-009  5.446e-009    -8.181    -8.264    -0.083     (0)  
-H(0)         3.538e-036
-   H2             1.769e-036  1.786e-036   -35.752   -35.748     0.004     28.59
-O(0)         2.894e-015
-   O2             1.447e-015  1.461e-015   -14.839   -14.835     0.004     31.67
-S(-2)        0.000e+000
-   HS-            0.000e+000  0.000e+000  -108.226  -108.313    -0.087     21.30
-   H2S            0.000e+000  0.000e+000  -108.406  -108.402     0.004     37.23
-   S-2            0.000e+000  0.000e+000  -113.535  -113.857    -0.322     (0)  
-S(6)         1.537e-002
-   SO4-2          1.037e-002  4.918e-003    -1.984    -2.308    -0.324     16.05
-   CaSO4          4.999e-003  5.047e-003    -2.301    -2.297     0.004      8.08
-   HSO4-          1.413e-007  1.167e-007    -6.850    -6.933    -0.083     41.35
-   CaHSO4+        8.517e-009  7.036e-009    -8.070    -8.153    -0.083     (0)  
-
-------------------------------Saturation indices-------------------------------
-
-	Phase               SI   log IAP   log K(318 K,   1 atm)
-
-	Anhydrite        -0.10     -4.61   -4.51  CaSO4
-	Gypsum            0.00     -4.61   -4.61  CaSO4:2H2O
-	H2(g)           -32.62    -35.75   -3.13  H2
-	H2O(g)           -1.03     -0.00    1.03  H2O
-	H2S(g)         -107.18   -115.13   -7.95  H2S
-	O2(g)           -11.83    -14.84   -3.01  O2
-	Sulfur          -80.33    -75.88    4.44  S
-
-
-Reaction step 22.
-
-Using solution 1.	Pure water
-Using pure phase assemblage 1.	
-Using temperature 1.	
-
--------------------------------Phase assemblage--------------------------------
-
-                                                      Moles in assemblage
-Phase               SI  log IAP  log K(T, P)   Initial       Final       Delta
-
-Anhydrite        -0.09    -4.61     -4.53   1.000e+000           0 -1.000e+000
-Gypsum            0.00    -4.61     -4.61   1.000e+000  1.985e+000  9.852e-001
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	Ca               1.535e-002  1.481e-002
-	S                1.535e-002  1.481e-002
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   6.805      Charge balance
-                                       pe  =   9.382      Adjusted to redox equilibrium
-       Specific Conductance (uS/cm, 46 oC) = 3220
-                          Density (g/cm3)  =   0.99183
-                               Volume (L)  =   0.97543
-                        Activity of water  =   1.000
-                           Ionic strength  =  4.139e-002
-                       Mass of water (kg)  =  9.645e-001
-                 Total alkalinity (eq/kg)  =  1.261e-009
-                    Total carbon (mol/kg)  =  0.000e+000
-                       Total CO2 (mol/kg)  =  0.000e+000
-                      Temperature (deg C)  =  46.00
-                  Electrical balance (eq)  = -1.216e-009
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  17
-                                  Total H  = 1.070717e+002
-                                  Total O  = 5.359505e+001
-
-----------------------------Distribution of species----------------------------
-
-                                               Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
-
-   OH-            3.348e-007  2.739e-007    -6.475    -6.562    -0.087     -3.53
-   H+             1.829e-007  1.567e-007    -6.738    -6.805    -0.067      0.00
-   H2O            5.551e+001  9.996e-001     1.744    -0.000     0.000     18.20
-Ca           1.535e-002
-   Ca+2           1.035e-002  5.001e-003    -1.985    -2.301    -0.316    -17.58
-   CaSO4          5.004e-003  5.052e-003    -2.301    -2.297     0.004      8.11
-   CaHSO4+        8.910e-009  7.359e-009    -8.050    -8.133    -0.083     (0)  
-   CaOH+          6.410e-009  5.294e-009    -8.193    -8.276    -0.083     (0)  
-H(0)         4.886e-036
-   H2             2.443e-036  2.467e-036   -35.612   -35.608     0.004     28.59
-O(0)         2.908e-015
-   O2             1.454e-015  1.468e-015   -14.837   -14.833     0.004     31.72
-S(-2)        0.000e+000
-   HS-            0.000e+000  0.000e+000  -107.769  -107.856    -0.087     21.31
-   H2S            0.000e+000  0.000e+000  -107.946  -107.942     0.004     37.23
-   S-2            0.000e+000  0.000e+000  -113.063  -113.386    -0.323     (0)  
-S(6)         1.535e-002
-   SO4-2          1.035e-002  4.904e-003    -1.985    -2.309    -0.324     16.07
-   CaSO4          5.004e-003  5.052e-003    -2.301    -2.297     0.004      8.11
-   HSO4-          1.482e-007  1.224e-007    -6.829    -6.912    -0.083     41.37
-   CaHSO4+        8.910e-009  7.359e-009    -8.050    -8.133    -0.083     (0)  
-
-------------------------------Saturation indices-------------------------------
-
-	Phase               SI   log IAP   log K(319 K,   1 atm)
-
-	Anhydrite        -0.09     -4.61   -4.53  CaSO4
-	Gypsum            0.00     -4.61   -4.61  CaSO4:2H2O
-	H2(g)           -32.47    -35.61   -3.13  H2
-	H2O(g)           -1.00     -0.00    1.00  H2O
-	H2S(g)         -106.71   -114.66   -7.95  H2S
-	O2(g)           -11.82    -14.83   -3.01  O2
-	Sulfur          -79.99    -75.57    4.42  S
-
-
-Reaction step 23.
-
-Using solution 1.	Pure water
-Using pure phase assemblage 1.	
-Using temperature 1.	
-
--------------------------------Phase assemblage--------------------------------
-
-                                                      Moles in assemblage
-Phase               SI  log IAP  log K(T, P)   Initial       Final       Delta
-
-Anhydrite        -0.08    -4.61     -4.54   1.000e+000           0 -1.000e+000
-Gypsum            0.00    -4.61     -4.61   1.000e+000  1.985e+000  9.852e-001
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	Ca               1.533e-002  1.479e-002
-	S                1.533e-002  1.479e-002
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   6.794      Charge balance
-                                       pe  =   9.318      Adjusted to redox equilibrium
-       Specific Conductance (uS/cm, 47 oC) = 3269
-                          Density (g/cm3)  =   0.99140
-                               Volume (L)  =   0.97586
-                        Activity of water  =   1.000
-                           Ionic strength  =  4.130e-002
-                       Mass of water (kg)  =  9.645e-001
-                 Total alkalinity (eq/kg)  =  1.261e-009
-                    Total carbon (mol/kg)  =  0.000e+000
-                       Total CO2 (mol/kg)  =  0.000e+000
-                      Temperature (deg C)  =  47.00
-                  Electrical balance (eq)  = -1.217e-009
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  18
-                                  Total H  = 1.070716e+002
-                                  Total O  = 5.359495e+001
-
-----------------------------Distribution of species----------------------------
-
-                                               Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
-
-   OH-            3.473e-007  2.840e-007    -6.459    -6.547    -0.087     -3.53
-   H+             1.876e-007  1.607e-007    -6.727    -6.794    -0.067      0.00
-   H2O            5.551e+001  9.996e-001     1.744    -0.000     0.000     18.21
-Ca           1.533e-002
-   Ca+2           1.032e-002  4.986e-003    -1.986    -2.302    -0.316    -17.59
-   CaSO4          5.008e-003  5.056e-003    -2.300    -2.296     0.004      8.13
-   CaHSO4+        9.317e-009  7.693e-009    -8.031    -8.114    -0.083     (0)  
-   CaOH+          6.234e-009  5.148e-009    -8.205    -8.288    -0.083     (0)  
-H(0)         6.829e-036
-   H2             3.414e-036  3.447e-036   -35.467   -35.463     0.004     28.59
-O(0)         2.842e-015
-   O2             1.421e-015  1.435e-015   -14.847   -14.843     0.004     31.77
-S(-2)        0.000e+000
-   HS-            0.000e+000  0.000e+000  -107.292  -107.379    -0.087     21.32
-   H2S            0.000e+000  0.000e+000  -107.466  -107.462     0.004     37.23
-   S-2            0.000e+000  0.000e+000  -112.571  -112.894    -0.323     (0)  
-S(6)         1.533e-002
-   SO4-2          1.032e-002  4.890e-003    -1.986    -2.311    -0.325     16.08
-   CaSO4          5.008e-003  5.056e-003    -2.300    -2.296     0.004      8.13
-   HSO4-          1.554e-007  1.283e-007    -6.808    -6.892    -0.083     41.40
-   CaHSO4+        9.317e-009  7.693e-009    -8.031    -8.114    -0.083     (0)  
-
-------------------------------Saturation indices-------------------------------
-
-	Phase               SI   log IAP   log K(320 K,   1 atm)
-
-	Anhydrite        -0.08     -4.61   -4.54  CaSO4
-	Gypsum            0.00     -4.61   -4.61  CaSO4:2H2O
-	H2(g)           -32.33    -35.46   -3.13  H2
-	H2O(g)           -0.98     -0.00    0.98  H2O
-	H2S(g)         -106.22   -114.17   -7.95  H2S
-	O2(g)           -11.83    -14.84   -3.02  O2
-	Sulfur          -79.64    -75.24    4.40  S
-
-
-Reaction step 24.
-
-Using solution 1.	Pure water
-Using pure phase assemblage 1.	
-Using temperature 1.	
-
--------------------------------Phase assemblage--------------------------------
-
-                                                      Moles in assemblage
-Phase               SI  log IAP  log K(T, P)   Initial       Final       Delta
-
-Anhydrite        -0.07    -4.62     -4.55   1.000e+000           0 -1.000e+000
-Gypsum            0.00    -4.62     -4.62   1.000e+000  1.985e+000  9.852e-001
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	Ca               1.531e-002  1.477e-002
-	S                1.531e-002  1.477e-002
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   6.783      Charge balance
-                                       pe  =   9.258      Adjusted to redox equilibrium
-       Specific Conductance (uS/cm, 48 oC) = 3317
-                          Density (g/cm3)  =   0.99096
-                               Volume (L)  =   0.97628
-                        Activity of water  =   1.000
-                           Ionic strength  =  4.121e-002
-                       Mass of water (kg)  =  9.645e-001
-                 Total alkalinity (eq/kg)  =  1.261e-009
-                    Total carbon (mol/kg)  =  0.000e+000
-                       Total CO2 (mol/kg)  =  0.000e+000
-                      Temperature (deg C)  =  48.00
-                  Electrical balance (eq)  = -1.216e-009
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  19
-                                  Total H  = 1.070715e+002
-                                  Total O  = 5.359483e+001
-
-----------------------------Distribution of species----------------------------
-
-                                               Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
-
-   OH-            3.602e-007  2.945e-007    -6.443    -6.531    -0.087     -3.54
-   H+             1.923e-007  1.647e-007    -6.716    -6.783    -0.067      0.00
-   H2O            5.551e+001  9.996e-001     1.744    -0.000     0.000     18.22
-Ca           1.531e-002
-   Ca+2           1.030e-002  4.971e-003    -1.987    -2.304    -0.316    -17.60
-   CaSO4          5.010e-003  5.058e-003    -2.300    -2.296     0.004      8.15
-   CaHSO4+        9.739e-009  8.040e-009    -8.011    -8.095    -0.083     (0)  
-   CaOH+          6.064e-009  5.006e-009    -8.217    -8.300    -0.083     (0)  
-H(0)         9.367e-036
-   H2             4.683e-036  4.728e-036   -35.329   -35.325     0.004     28.59
-O(0)         2.872e-015
-   O2             1.436e-015  1.450e-015   -14.843   -14.839     0.004     31.83
-S(-2)        0.000e+000
-   HS-            0.000e+000  0.000e+000  -106.846  -106.933    -0.087     21.33
-   H2S            0.000e+000  0.000e+000  -107.018  -107.014     0.004     37.23
-   S-2            0.000e+000  0.000e+000  -112.110  -112.433    -0.323     (0)  
-S(6)         1.531e-002
-   SO4-2          1.030e-002  4.875e-003    -1.987    -2.312    -0.325     16.10
-   CaSO4          5.010e-003  5.058e-003    -2.300    -2.296     0.004      8.15
-   HSO4-          1.630e-007  1.345e-007    -6.788    -6.871    -0.083     41.42
-   CaHSO4+        9.739e-009  8.040e-009    -8.011    -8.095    -0.083     (0)  
-
-------------------------------Saturation indices-------------------------------
-
-	Phase               SI   log IAP   log K(321 K,   1 atm)
-
-	Anhydrite        -0.07     -4.62   -4.55  CaSO4
-	Gypsum            0.00     -4.62   -4.62  CaSO4:2H2O
-	H2(g)           -32.19    -35.33   -3.14  H2
-	H2O(g)           -0.96     -0.00    0.96  H2O
-	H2S(g)         -105.77   -113.72   -7.95  H2S
-	O2(g)           -11.82    -14.84   -3.02  O2
-	Sulfur          -79.31    -74.93    4.38  S
-
-
-Reaction step 25.
-
-Using solution 1.	Pure water
-Using pure phase assemblage 1.	
-Using temperature 1.	
-
--------------------------------Phase assemblage--------------------------------
-
-                                                      Moles in assemblage
-Phase               SI  log IAP  log K(T, P)   Initial       Final       Delta
-
-Anhydrite        -0.06    -4.62     -4.56   1.000e+000           0 -1.000e+000
-Gypsum            0.00    -4.62     -4.62   1.000e+000  1.985e+000  9.853e-001
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	Ca               1.529e-002  1.475e-002
-	S                1.529e-002  1.475e-002
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   6.773      Charge balance
-                                       pe  =   9.227      Adjusted to redox equilibrium
-       Specific Conductance (uS/cm, 49 oC) = 3365
-                          Density (g/cm3)  =   0.99051
-                               Volume (L)  =   0.97672
-                        Activity of water  =   1.000
-                           Ionic strength  =  4.111e-002
-                       Mass of water (kg)  =  9.645e-001
-                 Total alkalinity (eq/kg)  =  1.261e-009
-                    Total carbon (mol/kg)  =  0.000e+000
-                       Total CO2 (mol/kg)  =  0.000e+000
-                      Temperature (deg C)  =  49.00
-                  Electrical balance (eq)  = -1.217e-009
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  18
-                                  Total H  = 1.070714e+002
-                                  Total O  = 5.359470e+001
-
-----------------------------Distribution of species----------------------------
-
-                                               Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
-
-   OH-            3.734e-007  3.053e-007    -6.428    -6.515    -0.088     -3.54
-   H+             1.971e-007  1.688e-007    -6.705    -6.773    -0.067      0.00
-   H2O            5.551e+001  9.996e-001     1.744    -0.000     0.000     18.23
-Ca           1.529e-002
-   Ca+2           1.028e-002  4.955e-003    -1.988    -2.305    -0.317    -17.60
-   CaSO4          5.012e-003  5.059e-003    -2.300    -2.296     0.004      8.17
-   CaHSO4+        1.018e-008  8.399e-009    -7.992    -8.076    -0.083     (0)  
-   CaOH+          5.900e-009  4.870e-009    -8.229    -8.312    -0.083     (0)  
-H(0)         1.126e-035
-   H2             5.631e-036  5.685e-036   -35.249   -35.245     0.004     28.59
-O(0)         3.763e-015
-   O2             1.881e-015  1.899e-015   -14.726   -14.721     0.004     31.88
-S(-2)        0.000e+000
-   HS-            0.000e+000  0.000e+000  -106.629  -106.716    -0.088     21.33
-   H2S            0.000e+000  0.000e+000  -106.798  -106.794     0.004     37.23
-   S-2            0.000e+000  0.000e+000  -111.877  -112.201    -0.324     (0)  
-S(6)         1.529e-002
-   SO4-2          1.028e-002  4.860e-003    -1.988    -2.313    -0.325     16.11
-   CaSO4          5.012e-003  5.059e-003    -2.300    -2.296     0.004      8.17
-   HSO4-          1.708e-007  1.410e-007    -6.768    -6.851    -0.083     41.44
-   CaHSO4+        1.018e-008  8.399e-009    -7.992    -8.076    -0.083     (0)  
-
-------------------------------Saturation indices-------------------------------
-
-	Phase               SI   log IAP   log K(322 K,   1 atm)
-
-	Anhydrite        -0.06     -4.62   -4.56  CaSO4
-	Gypsum            0.00     -4.62   -4.62  CaSO4:2H2O
-	H2(g)           -32.11    -35.25   -3.14  H2
-	H2O(g)           -0.94     -0.00    0.94  H2O
-	H2S(g)         -105.54   -113.49   -7.95  H2S
-	O2(g)           -11.70    -14.72   -3.03  O2
-	Sulfur          -79.16    -74.79    4.36  S
-
-
-Reaction step 26.
-
-Using solution 1.	Pure water
-Using pure phase assemblage 1.	
-Using temperature 1.	
-
--------------------------------Phase assemblage--------------------------------
-
-                                                      Moles in assemblage
-Phase               SI  log IAP  log K(T, P)   Initial       Final       Delta
-
-Anhydrite        -0.05    -4.62     -4.58   1.000e+000           0 -1.000e+000
-Gypsum            0.00    -4.62     -4.62   1.000e+000  1.985e+000  9.853e-001
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	Ca               1.526e-002  1.472e-002
-	S                1.526e-002  1.472e-002
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   6.762      Charge balance
-                                       pe  =   9.136      Adjusted to redox equilibrium
-       Specific Conductance (uS/cm, 50 oC) = 3413
-                          Density (g/cm3)  =   0.99006
-                               Volume (L)  =   0.97716
-                        Activity of water  =   1.000
-                           Ionic strength  =  4.101e-002
-                       Mass of water (kg)  =  9.645e-001
-                 Total alkalinity (eq/kg)  =  1.261e-009
-                    Total carbon (mol/kg)  =  0.000e+000
-                       Total CO2 (mol/kg)  =  0.000e+000
-                      Temperature (deg C)  =  50.00
-                  Electrical balance (eq)  = -1.217e-009
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  18
-                                  Total H  = 1.070713e+002
-                                  Total O  = 5.359455e+001
-
-----------------------------Distribution of species----------------------------
-
-                                               Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
-
-   OH-            3.871e-007  3.164e-007    -6.412    -6.500    -0.088     -3.55
-   H+             2.020e-007  1.729e-007    -6.695    -6.762    -0.067      0.00
-   H2O            5.551e+001  9.996e-001     1.744    -0.000     0.000     18.23
-Ca           1.526e-002
-   Ca+2           1.025e-002  4.939e-003    -1.989    -2.306    -0.317    -17.61
-   CaSO4          5.012e-003  5.059e-003    -2.300    -2.296     0.004      8.19
-   CaHSO4+        1.063e-008  8.770e-009    -7.974    -8.057    -0.083     (0)  
-   CaOH+          5.742e-009  4.738e-009    -8.241    -8.324    -0.083     (0)  
-H(0)         1.779e-035
-   H2             8.897e-036  8.982e-036   -35.051   -35.047     0.004     28.59
-O(0)         2.843e-015
-   O2             1.421e-015  1.435e-015   -14.847   -14.843     0.004     31.92
-S(-2)        0.000e+000
-   HS-            0.000e+000  0.000e+000  -105.936  -106.024    -0.088     21.34
-   H2S            0.000e+000  0.000e+000  -106.103  -106.099     0.004     37.24
-   S-2            0.000e+000  0.000e+000  -111.170  -111.494    -0.324     (0)  
-S(6)         1.526e-002
-   SO4-2          1.025e-002  4.845e-003    -1.989    -2.315    -0.326     16.12
-   CaSO4          5.012e-003  5.059e-003    -2.300    -2.296     0.004      8.19
-   HSO4-          1.790e-007  1.477e-007    -6.747    -6.831    -0.083     41.46
-   CaHSO4+        1.063e-008  8.770e-009    -7.974    -8.057    -0.083     (0)  
-
-------------------------------Saturation indices-------------------------------
-
-	Phase               SI   log IAP   log K(323 K,   1 atm)
-
-	Anhydrite        -0.05     -4.62   -4.58  CaSO4
-	Gypsum            0.00     -4.62   -4.62  CaSO4:2H2O
-	H2(g)           -31.91    -35.05   -3.14  H2
-	H2O(g)           -0.92     -0.00    0.92  H2O
-	H2S(g)         -104.84   -112.79   -7.95  H2S
-	O2(g)           -11.81    -14.84   -3.03  O2
-	Sulfur          -78.65    -74.30    4.34  S
-
-
-Reaction step 27.
-
-Using solution 1.	Pure water
-Using pure phase assemblage 1.	
-Using temperature 1.	
-
--------------------------------Phase assemblage--------------------------------
-
-                                                      Moles in assemblage
-Phase               SI  log IAP  log K(T, P)   Initial       Final       Delta
-
-Anhydrite        -0.04    -4.62     -4.59   1.000e+000           0 -1.000e+000
-Gypsum            0.00    -4.62     -4.62   1.000e+000  1.985e+000  9.853e-001
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	Ca               1.524e-002  1.470e-002
-	S                1.524e-002  1.470e-002
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   6.752      Charge balance
-                                       pe  =   9.076      Adjusted to redox equilibrium
-       Specific Conductance (uS/cm, 51 oC) = 3460
-                          Density (g/cm3)  =   0.98960
-                               Volume (L)  =   0.97761
-                        Activity of water  =   1.000
-                           Ionic strength  =  4.090e-002
-                       Mass of water (kg)  =  9.645e-001
-                 Total alkalinity (eq/kg)  =  1.261e-009
-                    Total carbon (mol/kg)  =  0.000e+000
-                       Total CO2 (mol/kg)  =  0.000e+000
-                      Temperature (deg C)  =  51.00
-                  Electrical balance (eq)  = -1.217e-009
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  18
-                                  Total H  = 1.070712e+002
-                                  Total O  = 5.359439e+001
-
-----------------------------Distribution of species----------------------------
-
-                                               Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
-
-   OH-            4.011e-007  3.278e-007    -6.397    -6.484    -0.088     -3.56
-   H+             2.069e-007  1.771e-007    -6.684    -6.752    -0.067      0.00
-   H2O            5.551e+001  9.996e-001     1.744    -0.000     0.000     18.24
-Ca           1.524e-002
-   Ca+2           1.023e-002  4.923e-003    -1.990    -2.308    -0.317    -17.62
-   CaSO4          5.010e-003  5.058e-003    -2.300    -2.296     0.004      8.21
-   CaHSO4+        1.110e-008  9.154e-009    -7.955    -8.038    -0.084     (0)  
-   CaOH+          5.589e-009  4.611e-009    -8.253    -8.336    -0.084     (0)  
-H(0)         2.440e-035
-   H2             1.220e-035  1.232e-035   -34.914   -34.910     0.004     28.59
-O(0)         2.841e-015
-   O2             1.420e-015  1.434e-015   -14.848   -14.844     0.004     31.97
-S(-2)        0.000e+000
-   HS-            0.000e+000  0.000e+000  -105.490  -105.577    -0.088     21.34
-   H2S            0.000e+000  0.000e+000  -105.653  -105.649     0.004     37.24
-   S-2            0.000e+000  0.000e+000  -110.708  -111.032    -0.324     (0)  
-S(6)         1.524e-002
-   SO4-2          1.023e-002  4.829e-003    -1.990    -2.316    -0.326     16.12
-   CaSO4          5.010e-003  5.058e-003    -2.300    -2.296     0.004      8.21
-   HSO4-          1.875e-007  1.547e-007    -6.727    -6.811    -0.084     41.48
-   CaHSO4+        1.110e-008  9.154e-009    -7.955    -8.038    -0.084     (0)  
-
-------------------------------Saturation indices-------------------------------
-
-	Phase               SI   log IAP   log K(324 K,   1 atm)
-
-	Anhydrite        -0.04     -4.62   -4.59  CaSO4
-	Gypsum            0.00     -4.62   -4.62  CaSO4:2H2O
-	H2(g)           -31.77    -34.91   -3.14  H2
-	H2O(g)           -0.89     -0.00    0.89  H2O
-	H2S(g)         -104.38   -112.33   -7.95  H2S
-	O2(g)           -11.81    -14.84   -3.03  O2
-	Sulfur          -78.32    -73.99    4.32  S
-
-
-Reaction step 28.
-
-Using solution 1.	Pure water
-Using pure phase assemblage 1.	
-Using temperature 1.	
-
--------------------------------Phase assemblage--------------------------------
-
-                                                      Moles in assemblage
-Phase               SI  log IAP  log K(T, P)   Initial       Final       Delta
-
-Anhydrite        -0.03    -4.63     -4.60   1.000e+000           0 -1.000e+000
-Gypsum            0.00    -4.63     -4.63   1.000e+000  1.985e+000  9.853e-001
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	Ca               1.521e-002  1.467e-002
-	S                1.521e-002  1.467e-002
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   6.742      Charge balance
-                                       pe  =   9.019      Adjusted to redox equilibrium
-       Specific Conductance (uS/cm, 52 oC) = 3507
-                          Density (g/cm3)  =   0.98913
-                               Volume (L)  =   0.97806
-                        Activity of water  =   1.000
-                           Ionic strength  =  4.079e-002
-                       Mass of water (kg)  =  9.645e-001
-                 Total alkalinity (eq/kg)  =  1.261e-009
-                    Total carbon (mol/kg)  =  0.000e+000
-                       Total CO2 (mol/kg)  =  0.000e+000
-                      Temperature (deg C)  =  52.00
-                  Electrical balance (eq)  = -1.217e-009
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  21
-                                  Total H  = 1.070711e+002
-                                  Total O  = 5.359422e+001
-
-----------------------------Distribution of species----------------------------
-
-                                               Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
-
-   OH-            4.155e-007  3.395e-007    -6.381    -6.469    -0.088     -3.57
-   H+             2.118e-007  1.813e-007    -6.674    -6.742    -0.068      0.00
-   H2O            5.551e+001  9.996e-001     1.744    -0.000     0.000     18.25
-Ca           1.521e-002
-   Ca+2           1.020e-002  4.906e-003    -1.991    -2.309    -0.318    -17.63
-   CaSO4          5.008e-003  5.055e-003    -2.300    -2.296     0.004      8.23
-   CaHSO4+        1.158e-008  9.550e-009    -7.936    -8.020    -0.084     (0)  
-   CaOH+          5.441e-009  4.488e-009    -8.264    -8.348    -0.084     (0)  
-H(0)         3.310e-035
-   H2             1.655e-035  1.671e-035   -34.781   -34.777     0.004     28.59
-O(0)         2.890e-015
-   O2             1.445e-015  1.459e-015   -14.840   -14.836     0.004     32.02
-S(-2)        0.000e+000
-   HS-            0.000e+000  0.000e+000  -105.061  -105.149    -0.088     21.34
-   H2S            0.000e+000  0.000e+000  -105.222  -105.218     0.004     37.24
-   S-2            0.000e+000  0.000e+000  -110.265  -110.589    -0.325     (0)  
-S(6)         1.521e-002
-   SO4-2          1.020e-002  4.812e-003    -1.991    -2.318    -0.326     16.12
-   CaSO4          5.008e-003  5.055e-003    -2.300    -2.296     0.004      8.23
-   HSO4-          1.963e-007  1.619e-007    -6.707    -6.791    -0.084     41.50
-   CaHSO4+        1.158e-008  9.550e-009    -7.936    -8.020    -0.084     (0)  
-
-------------------------------Saturation indices-------------------------------
-
-	Phase               SI   log IAP   log K(325 K,   1 atm)
-
-	Anhydrite        -0.03     -4.63   -4.60  CaSO4
-	Gypsum            0.00     -4.63   -4.63  CaSO4:2H2O
-	H2(g)           -31.64    -34.78   -3.14  H2
-	H2O(g)           -0.87     -0.00    0.87  H2O
-	H2S(g)         -103.95   -111.89   -7.94  H2S
-	O2(g)           -11.80    -14.84   -3.04  O2
-	Sulfur          -78.00    -73.70    4.30  S
-
-
-Reaction step 29.
-
-Using solution 1.	Pure water
-Using pure phase assemblage 1.	
-Using temperature 1.	
-
--------------------------------Phase assemblage--------------------------------
-
-                                                      Moles in assemblage
-Phase               SI  log IAP  log K(T, P)   Initial       Final       Delta
-
-Anhydrite        -0.02    -4.63     -4.61   1.000e+000           0 -1.000e+000
-Gypsum            0.00    -4.63     -4.63   1.000e+000  1.985e+000  9.854e-001
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	Ca               1.517e-002  1.464e-002
-	S                1.517e-002  1.464e-002
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   6.731      Charge balance
-                                       pe  =   8.959      Adjusted to redox equilibrium
-       Specific Conductance (uS/cm, 53 oC) = 3554
-                          Density (g/cm3)  =   0.98866
-                               Volume (L)  =   0.97852
-                        Activity of water  =   1.000
-                           Ionic strength  =  4.068e-002
-                       Mass of water (kg)  =  9.645e-001
-                 Total alkalinity (eq/kg)  =  1.261e-009
-                    Total carbon (mol/kg)  =  0.000e+000
-                       Total CO2 (mol/kg)  =  0.000e+000
-                      Temperature (deg C)  =  53.00
-                  Electrical balance (eq)  = -1.217e-009
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  19
-                                  Total H  = 1.070710e+002
-                                  Total O  = 5.359403e+001
-
-----------------------------Distribution of species----------------------------
-
-                                               Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
-
-   OH-            4.304e-007  3.516e-007    -6.366    -6.454    -0.088     -3.58
-   H+             2.168e-007  1.856e-007    -6.664    -6.731    -0.068      0.00
-   H2O            5.551e+001  9.996e-001     1.744    -0.000     0.000     18.26
-Ca           1.517e-002
-   Ca+2           1.017e-002  4.889e-003    -1.993    -2.311    -0.318    -17.64
-   CaSO4          5.005e-003  5.052e-003    -2.301    -2.297     0.004      8.25
-   CaHSO4+        1.208e-008  9.960e-009    -7.918    -8.002    -0.084     (0)  
-   CaOH+          5.299e-009  4.370e-009    -8.276    -8.360    -0.084     (0)  
-H(0)         4.519e-035
-   H2             2.260e-035  2.281e-035   -34.646   -34.642     0.004     28.59
-O(0)         2.890e-015
-   O2             1.445e-015  1.458e-015   -14.840   -14.836     0.004     32.07
-S(-2)        0.000e+000
-   HS-            0.000e+000  0.000e+000  -104.621  -104.709    -0.088     21.34
-   H2S            0.000e+000  0.000e+000  -104.779  -104.775     0.004     37.24
-   S-2            0.000e+000  0.000e+000  -109.809  -110.134    -0.325     (0)  
-S(6)         1.517e-002
-   SO4-2          1.017e-002  4.796e-003    -1.993    -2.319    -0.326     16.12
-   CaSO4          5.005e-003  5.052e-003    -2.301    -2.297     0.004      8.25
-   HSO4-          2.055e-007  1.695e-007    -6.687    -6.771    -0.084     41.51
-   CaHSO4+        1.208e-008  9.960e-009    -7.918    -8.002    -0.084     (0)  
-
-------------------------------Saturation indices-------------------------------
-
-	Phase               SI   log IAP   log K(326 K,   1 atm)
-
-	Anhydrite        -0.02     -4.63   -4.61  CaSO4
-	Gypsum            0.00     -4.63   -4.63  CaSO4:2H2O
-	H2(g)           -31.50    -34.64   -3.14  H2
-	H2O(g)           -0.85     -0.00    0.85  H2O
-	H2S(g)         -103.50   -111.44   -7.94  H2S
-	O2(g)           -11.79    -14.84   -3.04  O2
-	Sulfur          -77.68    -73.39    4.28  S
-
-
-Reaction step 30.
-
-Using solution 1.	Pure water
-Using pure phase assemblage 1.	
-Using temperature 1.	
-
--------------------------------Phase assemblage--------------------------------
-
-                                                      Moles in assemblage
-Phase               SI  log IAP  log K(T, P)   Initial       Final       Delta
-
-Anhydrite        -0.01    -4.63     -4.63   1.000e+000           0 -1.000e+000
-Gypsum            0.00    -4.63     -4.63   1.000e+000  1.985e+000  9.854e-001
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	Ca               1.514e-002  1.460e-002
-	S                1.514e-002  1.460e-002
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   6.722      Charge balance
-                                       pe  =  -1.628      Adjusted to redox equilibrium
-       Specific Conductance (uS/cm, 54 oC) = 3600
-                          Density (g/cm3)  =   0.98818
-                               Volume (L)  =   0.97899
-                        Activity of water  =   1.000
-                           Ionic strength  =  4.056e-002
-                       Mass of water (kg)  =  9.645e-001
-                 Total alkalinity (eq/kg)  =  1.261e-009
-                    Total carbon (mol/kg)  =  0.000e+000
-                       Total CO2 (mol/kg)  =  0.000e+000
-                      Temperature (deg C)  =  54.00
-                  Electrical balance (eq)  = -1.216e-009
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  47
-                                  Total H  = 1.070708e+002
-                                  Total O  = 5.359383e+001
-
-----------------------------Distribution of species----------------------------
-
-                                               Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
-
-   OH-            4.456e-007  3.640e-007    -6.351    -6.439    -0.088     -3.59
-   H+             2.219e-007  1.899e-007    -6.654    -6.722    -0.068      0.00
-   H2O            5.551e+001  9.996e-001     1.744    -0.000     0.000     18.27
-Ca           1.514e-002
-   Ca+2           1.014e-002  4.871e-003    -1.994    -2.312    -0.318    -17.65
-   CaSO4          5.000e-003  5.047e-003    -2.301    -2.297     0.004      8.27
-   CaHSO4+        1.259e-008  1.038e-008    -7.900    -7.984    -0.084     (0)  
-   CaOH+          5.161e-009  4.256e-009    -8.287    -8.371    -0.084     (0)  
-H(0)         7.003e-014
-   H2             3.501e-014  3.534e-014   -13.456   -13.452     0.004     28.59
-O(0)         0.000e+000
-   O2             0.000e+000  0.000e+000   -56.952   -56.948     0.004     32.11
-S(-2)        1.861e-020
-   HS-            1.094e-020  8.939e-021   -19.961   -20.049    -0.088     21.34
-   H2S            7.664e-021  7.736e-021   -20.116   -20.112     0.004     37.24
-   S-2            7.347e-026  3.476e-026   -25.134   -25.459    -0.325     (0)  
-S(6)         1.514e-002
-   SO4-2          1.014e-002  4.779e-003    -1.994    -2.321    -0.327     16.11
-   CaSO4          5.000e-003  5.047e-003    -2.301    -2.297     0.004      8.27
-   HSO4-          2.150e-007  1.773e-007    -6.667    -6.751    -0.084     41.53
-   CaHSO4+        1.259e-008  1.038e-008    -7.900    -7.984    -0.084     (0)  
-
-------------------------------Saturation indices-------------------------------
-
-	Phase               SI   log IAP   log K(327 K,   1 atm)
-
-	Anhydrite        -0.01     -4.63   -4.63  CaSO4
-	Gypsum            0.00     -4.63   -4.63  CaSO4:2H2O
-	H2(g)           -10.31    -13.45   -3.14  H2
-	H2O(g)           -0.83     -0.00    0.83  H2O
-	H2S(g)          -18.83    -26.77   -7.94  H2S
-	O2(g)           -53.90    -56.95   -3.05  O2
-	Sulfur          -14.19     -9.92    4.26  S
-
-
-Reaction step 31.
-
-Using solution 1.	Pure water
-Using pure phase assemblage 1.	
-Using temperature 1.	
-
--------------------------------Phase assemblage--------------------------------
-
-                                                      Moles in assemblage
-Phase               SI  log IAP  log K(T, P)   Initial       Final       Delta
-
-Anhydrite         0.00    -4.64     -4.64   1.000e+000  1.984e+000  9.845e-001
-Gypsum           -0.00    -4.64     -4.64   1.000e+000           0 -1.000e+000
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	Ca               1.500e-002  1.554e-002
-	S                1.500e-002  1.554e-002
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   6.711      Charge balance
-                                       pe  =   8.790      Adjusted to redox equilibrium
-       Specific Conductance (uS/cm, 55 oC) = 3627
-                          Density (g/cm3)  =   0.98768
-                               Volume (L)  =   1.05211
-                        Activity of water  =   1.000
-                           Ionic strength  =  4.020e-002
-                       Mass of water (kg)  =  1.036e+000
-                 Total alkalinity (eq/kg)  =  1.174e-009
-                    Total carbon (mol/kg)  =  0.000e+000
-                       Total CO2 (mol/kg)  =  0.000e+000
-                      Temperature (deg C)  =  55.00
-                  Electrical balance (eq)  = -1.217e-009
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  18
-                                  Total H  = 1.150124e+002
-                                  Total O  = 5.756840e+001
-
-----------------------------Distribution of species----------------------------
-
-                                               Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
-
-   OH-            4.606e-007  3.763e-007    -6.337    -6.424    -0.088     -3.60
-   H+             2.272e-007  1.944e-007    -6.644    -6.711    -0.068      0.00
-   H2O            5.551e+001  9.996e-001     1.744    -0.000     0.000     18.28
-Ca           1.500e-002
-   Ca+2           1.005e-002  4.833e-003    -1.998    -2.316    -0.318    -17.67
-   CaSO4          4.953e-003  4.999e-003    -2.305    -2.301     0.004      8.29
-   CaHSO4+        1.303e-008  1.074e-008    -7.885    -7.969    -0.084     (0)  
-   CaOH+          5.000e-009  4.123e-009    -8.301    -8.385    -0.084     (0)  
-H(0)         1.064e-034
-   H2             5.319e-035  5.368e-035   -34.274   -34.270     0.004     28.58
-O(0)         1.793e-015
-   O2             8.964e-016  9.048e-016   -15.047   -15.043     0.004     32.16
-S(-2)        0.000e+000
-   HS-            0.000e+000  0.000e+000  -103.336  -103.424    -0.088     21.34
-   H2S            0.000e+000  0.000e+000  -103.487  -103.483     0.004     37.25
-   S-2            0.000e+000  0.000e+000  -108.495  -108.820    -0.325     (0)  
-S(6)         1.500e-002
-   SO4-2          1.005e-002  4.742e-003    -1.998    -2.324    -0.326     16.10
-   CaSO4          4.953e-003  4.999e-003    -2.305    -2.301     0.004      8.29
-   HSO4-          2.242e-007  1.849e-007    -6.649    -6.733    -0.084     41.54
-   CaHSO4+        1.303e-008  1.074e-008    -7.885    -7.969    -0.084     (0)  
-
-------------------------------Saturation indices-------------------------------
-
-	Phase               SI   log IAP   log K(328 K,   1 atm)
-
-	Anhydrite         0.00     -4.64   -4.64  CaSO4
-	Gypsum           -0.00     -4.64   -4.64  CaSO4:2H2O
-	H2(g)           -31.13    -34.27   -3.14  H2
-	H2O(g)           -0.81     -0.00    0.81  H2O
-	H2S(g)         -102.19   -110.13   -7.94  H2S
-	O2(g)           -11.99    -15.04   -3.05  O2
-	Sulfur          -76.73    -72.48    4.25  S
-
-
-Reaction step 32.
-
-Using solution 1.	Pure water
-Using pure phase assemblage 1.	
-Using temperature 1.	
-
--------------------------------Phase assemblage--------------------------------
-
-                                                      Moles in assemblage
-Phase               SI  log IAP  log K(T, P)   Initial       Final       Delta
-
-Anhydrite         0.00    -4.65     -4.65   1.000e+000  1.985e+000  9.848e-001
-Gypsum           -0.01    -4.65     -4.64   1.000e+000           0 -1.000e+000
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	Ca               1.470e-002  1.523e-002
-	S                1.470e-002  1.523e-002
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   6.700      Charge balance
-                                       pe  =   8.794      Adjusted to redox equilibrium
-       Specific Conductance (uS/cm, 56 oC) = 3623
-                          Density (g/cm3)  =   0.98715
-                               Volume (L)  =   1.05261
-                        Activity of water  =   1.000
-                           Ionic strength  =  3.946e-002
-                       Mass of water (kg)  =  1.036e+000
-                 Total alkalinity (eq/kg)  =  1.174e-009
-                    Total carbon (mol/kg)  =  0.000e+000
-                       Total CO2 (mol/kg)  =  0.000e+000
-                      Temperature (deg C)  =  56.00
-                  Electrical balance (eq)  = -1.236e-009
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  13
-                                  Total H  = 1.150124e+002
-                                  Total O  = 5.756715e+001
-
-----------------------------Distribution of species----------------------------
-
-                                               Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
-
-   OH-            4.748e-007  3.883e-007    -6.324    -6.411    -0.087     -3.62
-   H+             2.328e-007  1.993e-007    -6.633    -6.700    -0.067      0.00
-   H2O            5.551e+001  9.996e-001     1.744    -0.000     0.000     18.29
-Ca           1.470e-002
-   Ca+2           9.866e-003  4.760e-003    -2.006    -2.322    -0.317    -17.68
-   CaSO4          4.838e-003  4.882e-003    -2.315    -2.311     0.004      8.31
-   CaHSO4+        1.330e-008  1.098e-008    -7.876    -7.960    -0.083     (0)  
-   CaOH+          4.799e-009  3.961e-009    -8.319    -8.402    -0.083     (0)  
-H(0)         1.090e-034
-   H2             5.448e-035  5.497e-035   -34.264   -34.260     0.004     28.58
-O(0)         3.152e-015
-   O2             1.576e-015  1.591e-015   -14.802   -14.798     0.004     32.20
-S(-2)        0.000e+000
-   HS-            0.000e+000  0.000e+000  -103.398  -103.485    -0.087     21.34
-   H2S            0.000e+000  0.000e+000  -103.544  -103.540     0.004     37.25
-   S-2            0.000e+000  0.000e+000  -108.545  -108.868    -0.323     (0)  
-S(6)         1.470e-002
-   SO4-2          9.866e-003  4.672e-003    -2.006    -2.330    -0.325     16.07
-   CaSO4          4.838e-003  4.882e-003    -2.315    -2.311     0.004      8.31
-   HSO4-          2.323e-007  1.918e-007    -6.634    -6.717    -0.083     41.55
-   CaHSO4+        1.330e-008  1.098e-008    -7.876    -7.960    -0.083     (0)  
-
-------------------------------Saturation indices-------------------------------
-
-	Phase               SI   log IAP   log K(329 K,   1 atm)
-
-	Anhydrite         0.00     -4.65   -4.65  CaSO4
-	Gypsum           -0.01     -4.65   -4.64  CaSO4:2H2O
-	H2(g)           -31.12    -34.26   -3.14  H2
-	H2O(g)           -0.79     -0.00    0.79  H2O
-	H2S(g)         -102.25   -110.19   -7.94  H2S
-	O2(g)           -11.75    -14.80   -3.05  O2
-	Sulfur          -76.78    -72.55    4.23  S
-
-
-Reaction step 33.
-
-Using solution 1.	Pure water
-Using pure phase assemblage 1.	
-Using temperature 1.	
-
--------------------------------Phase assemblage--------------------------------
-
-                                                      Moles in assemblage
-Phase               SI  log IAP  log K(T, P)   Initial       Final       Delta
-
-Anhydrite         0.00    -4.67     -4.67   1.000e+000  1.985e+000  9.851e-001
-Gypsum           -0.02    -4.67     -4.64   1.000e+000           0 -1.000e+000
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	Ca               1.441e-002  1.493e-002
-	S                1.441e-002  1.493e-002
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   6.690      Charge balance
-                                       pe  =   8.719      Adjusted to redox equilibrium
-       Specific Conductance (uS/cm, 57 oC) = 3618
-                          Density (g/cm3)  =   0.98662
-                               Volume (L)  =   1.05312
-                        Activity of water  =   1.000
-                           Ionic strength  =  3.874e-002
-                       Mass of water (kg)  =  1.036e+000
-                 Total alkalinity (eq/kg)  =  1.174e-009
-                    Total carbon (mol/kg)  =  0.000e+000
-                       Total CO2 (mol/kg)  =  0.000e+000
-                      Temperature (deg C)  =  57.00
-                  Electrical balance (eq)  = -1.234e-009
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  13
-                                  Total H  = 1.150124e+002
-                                  Total O  = 5.756593e+001
-
-----------------------------Distribution of species----------------------------
-
-                                               Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
-
-   OH-            4.893e-007  4.006e-007    -6.310    -6.397    -0.087     -3.64
-   H+             2.385e-007  2.043e-007    -6.623    -6.690    -0.067      0.00
-   H2O            5.551e+001  9.996e-001     1.744    -0.000     0.000     18.30
-Ca           1.441e-002
-   Ca+2           9.684e-003  4.689e-003    -2.014    -2.329    -0.315    -17.70
-   CaSO4          4.725e-003  4.767e-003    -2.326    -2.322     0.004      8.32
-   CaHSO4+        1.357e-008  1.121e-008    -7.868    -7.950    -0.083     (0)  
-   CaOH+          4.607e-009  3.806e-009    -8.337    -8.419    -0.083     (0)  
-H(0)         1.603e-034
-   H2             8.013e-035  8.085e-035   -34.096   -34.092     0.004     28.58
-O(0)         2.677e-015
-   O2             1.339e-015  1.351e-015   -14.873   -14.869     0.004     32.25
-S(-2)        0.000e+000
-   HS-            0.000e+000  0.000e+000  -102.831  -102.918    -0.087     21.33
-   H2S            0.000e+000  0.000e+000  -102.972  -102.968     0.004     37.25
-   S-2            0.000e+000  0.000e+000  -107.965  -108.287    -0.321     (0)  
-S(6)         1.441e-002
-   SO4-2          9.684e-003  4.603e-003    -2.014    -2.337    -0.323     16.05
-   CaSO4          4.725e-003  4.767e-003    -2.326    -2.322     0.004      8.32
-   HSO4-          2.407e-007  1.989e-007    -6.619    -6.701    -0.083     41.56
-   CaHSO4+        1.357e-008  1.121e-008    -7.868    -7.950    -0.083     (0)  
-
-------------------------------Saturation indices-------------------------------
-
-	Phase               SI   log IAP   log K(330 K,   1 atm)
-
-	Anhydrite         0.00     -4.67   -4.67  CaSO4
-	Gypsum           -0.02     -4.67   -4.64  CaSO4:2H2O
-	H2(g)           -30.95    -34.09   -3.14  H2
-	H2O(g)           -0.77     -0.00    0.77  H2O
-	H2S(g)         -101.67   -109.61   -7.94  H2S
-	O2(g)           -11.81    -14.87   -3.06  O2
-	Sulfur          -76.36    -72.15    4.21  S
-
-
-Reaction step 34.
-
-Using solution 1.	Pure water
-Using pure phase assemblage 1.	
-Using temperature 1.	
-
--------------------------------Phase assemblage--------------------------------
-
-                                                      Moles in assemblage
-Phase               SI  log IAP  log K(T, P)   Initial       Final       Delta
-
-Anhydrite         0.00    -4.68     -4.68   1.000e+000  1.985e+000  9.854e-001
-Gypsum           -0.03    -4.68     -4.65   1.000e+000           0 -1.000e+000
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	Ca               1.412e-002  1.463e-002
-	S                1.412e-002  1.463e-002
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   6.679      Charge balance
-                                       pe  =   8.662      Adjusted to redox equilibrium
-       Specific Conductance (uS/cm, 58 oC) = 3612
-                          Density (g/cm3)  =   0.98608
-                               Volume (L)  =   1.05363
-                        Activity of water  =   1.000
-                           Ionic strength  =  3.802e-002
-                       Mass of water (kg)  =  1.036e+000
-                 Total alkalinity (eq/kg)  =  1.174e-009
-                    Total carbon (mol/kg)  =  0.000e+000
-                       Total CO2 (mol/kg)  =  0.000e+000
-                      Temperature (deg C)  =  58.00
-                  Electrical balance (eq)  = -1.232e-009
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  13
-                                  Total H  = 1.150124e+002
-                                  Total O  = 5.756472e+001
-
-----------------------------Distribution of species----------------------------
-
-                                               Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
-
-   OH-            5.041e-007  4.132e-007    -6.298    -6.384    -0.086     -3.66
-   H+             2.442e-007  2.094e-007    -6.612    -6.679    -0.067      0.00
-   H2O            5.551e+001  9.996e-001     1.744    -0.000     0.000     18.31
-Ca           1.412e-002
-   Ca+2           9.505e-003  4.618e-003    -2.022    -2.336    -0.314    -17.72
-   CaSO4          4.613e-003  4.654e-003    -2.336    -2.332     0.004      8.34
-   CaHSO4+        1.384e-008  1.144e-008    -7.859    -7.941    -0.082     (0)  
-   CaOH+          4.424e-009  3.658e-009    -8.354    -8.437    -0.082     (0)  
-H(0)         2.170e-034
-   H2             1.085e-034  1.095e-034   -33.965   -33.961     0.004     28.58
-O(0)         2.673e-015
-   O2             1.337e-015  1.348e-015   -14.874   -14.870     0.004     32.29
-S(-2)        0.000e+000
-   HS-            0.000e+000  0.000e+000  -102.407  -102.494    -0.086     21.32
-   H2S            0.000e+000  0.000e+000  -102.543  -102.540     0.004     37.25
-   S-2            0.000e+000  0.000e+000  -107.529  -107.849    -0.320     (0)  
-S(6)         1.412e-002
-   SO4-2          9.504e-003  4.535e-003    -2.022    -2.343    -0.321     16.02
-   CaSO4          4.613e-003  4.654e-003    -2.336    -2.332     0.004      8.34
-   HSO4-          2.493e-007  2.061e-007    -6.603    -6.686    -0.082     41.57
-   CaHSO4+        1.384e-008  1.144e-008    -7.859    -7.941    -0.082     (0)  
-
-------------------------------Saturation indices-------------------------------
-
-	Phase               SI   log IAP   log K(331 K,   1 atm)
-
-	Anhydrite         0.00     -4.68   -4.68  CaSO4
-	Gypsum           -0.03     -4.68   -4.65  CaSO4:2H2O
-	H2(g)           -30.82    -33.96   -3.14  H2
-	H2O(g)           -0.75     -0.00    0.75  H2O
-	H2S(g)         -101.23   -109.17   -7.94  H2S
-	O2(g)           -11.81    -14.87   -3.06  O2
-	Sulfur          -76.05    -71.86    4.19  S
-
-
-Reaction step 35.
-
-Using solution 1.	Pure water
-Using pure phase assemblage 1.	
-Using temperature 1.	
-
--------------------------------Phase assemblage--------------------------------
-
-                                                      Moles in assemblage
-Phase               SI  log IAP  log K(T, P)   Initial       Final       Delta
-
-Anhydrite         0.00    -4.69     -4.69   1.000e+000  1.986e+000  9.857e-001
-Gypsum           -0.04    -4.69     -4.65   1.000e+000           0 -1.000e+000
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	Ca               1.383e-002  1.433e-002
-	S                1.383e-002  1.433e-002
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   6.669      Charge balance
-                                       pe  =   8.606      Adjusted to redox equilibrium
-       Specific Conductance (uS/cm, 59 oC) = 3605
-                          Density (g/cm3)  =   0.98553
-                               Volume (L)  =   1.05415
-                        Activity of water  =   1.000
-                           Ionic strength  =  3.731e-002
-                       Mass of water (kg)  =  1.036e+000
-                 Total alkalinity (eq/kg)  =  1.174e-009
-                    Total carbon (mol/kg)  =  0.000e+000
-                       Total CO2 (mol/kg)  =  0.000e+000
-                      Temperature (deg C)  =  59.00
-                  Electrical balance (eq)  = -1.230e-009
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  13
-                                  Total H  = 1.150124e+002
-                                  Total O  = 5.756354e+001
-
-----------------------------Distribution of species----------------------------
-
-                                               Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
-
-   OH-            5.192e-007  4.261e-007    -6.285    -6.370    -0.086     -3.68
-   H+             2.500e-007  2.145e-007    -6.602    -6.669    -0.067      0.00
-   H2O            5.551e+001  9.996e-001     1.744    -0.000     0.000     18.31
-Ca           1.383e-002
-   Ca+2           9.328e-003  4.548e-003    -2.030    -2.342    -0.312    -17.74
-   CaSO4          4.504e-003  4.543e-003    -2.346    -2.343     0.004      8.36
-   CaHSO4+        1.411e-008  1.168e-008    -7.850    -7.932    -0.082     (0)  
-   CaOH+          4.249e-009  3.517e-009    -8.372    -8.454    -0.082     (0)  
-H(0)         2.930e-034
-   H2             1.465e-034  1.478e-034   -33.834   -33.830     0.004     28.58
-O(0)         2.675e-015
-   O2             1.337e-015  1.349e-015   -14.874   -14.870     0.004     32.34
-S(-2)        0.000e+000
-   HS-            0.000e+000  0.000e+000  -101.988  -102.074    -0.086     21.31
-   H2S            0.000e+000  0.000e+000  -102.119  -102.115     0.004     37.25
-   S-2            0.000e+000  0.000e+000  -107.097  -107.415    -0.318     (0)  
-S(6)         1.383e-002
-   SO4-2          9.328e-003  4.468e-003    -2.030    -2.350    -0.320     15.99
-   CaSO4          4.504e-003  4.543e-003    -2.346    -2.343     0.004      8.36
-   HSO4-          2.581e-007  2.137e-007    -6.588    -6.670    -0.082     41.58
-   CaHSO4+        1.411e-008  1.168e-008    -7.850    -7.932    -0.082     (0)  
-
-------------------------------Saturation indices-------------------------------
-
-	Phase               SI   log IAP   log K(332 K,   1 atm)
-
-	Anhydrite         0.00     -4.69   -4.69  CaSO4
-	Gypsum           -0.04     -4.69   -4.65  CaSO4:2H2O
-	H2(g)           -30.69    -33.83   -3.14  H2
-	H2O(g)           -0.73     -0.00    0.73  H2O
-	H2S(g)         -100.80   -108.74   -7.94  H2S
-	O2(g)           -11.81    -14.87   -3.06  O2
-	Sulfur          -75.74    -71.57    4.17  S
-
-
-Reaction step 36.
-
-Using solution 1.	Pure water
-Using pure phase assemblage 1.	
-Using temperature 1.	
-
--------------------------------Phase assemblage--------------------------------
-
-                                                      Moles in assemblage
-Phase               SI  log IAP  log K(T, P)   Initial       Final       Delta
-
-Anhydrite         0.00    -4.71     -4.71   1.000e+000  1.986e+000  9.860e-001
-Gypsum           -0.05    -4.71     -4.65   1.000e+000           0 -1.000e+000
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	Ca               1.355e-002  1.404e-002
-	S                1.355e-002  1.404e-002
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   6.658      Charge balance
-                                       pe  =   8.550      Adjusted to redox equilibrium
-       Specific Conductance (uS/cm, 60 oC) = 3597
-                          Density (g/cm3)  =   0.98498
-                               Volume (L)  =   1.05468
-                        Activity of water  =   1.000
-                           Ionic strength  =  3.662e-002
-                       Mass of water (kg)  =  1.036e+000
-                 Total alkalinity (eq/kg)  =  1.174e-009
-                    Total carbon (mol/kg)  =  0.000e+000
-                       Total CO2 (mol/kg)  =  0.000e+000
-                      Temperature (deg C)  =  60.00
-                  Electrical balance (eq)  = -1.228e-009
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  13
-                                  Total H  = 1.150124e+002
-                                  Total O  = 5.756238e+001
-
-----------------------------Distribution of species----------------------------
-
-                                               Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
-
-   OH-            5.346e-007  4.392e-007    -6.272    -6.357    -0.085     -3.70
-   H+             2.559e-007  2.197e-007    -6.592    -6.658    -0.066      0.00
-   H2O            5.551e+001  9.996e-001     1.744    -0.000     0.000     18.32
-Ca           1.355e-002
-   Ca+2           9.155e-003  4.478e-003    -2.038    -2.349    -0.311    -17.76
-   CaSO4          4.397e-003  4.434e-003    -2.357    -2.353     0.004      8.37
-   CaHSO4+        1.439e-008  1.192e-008    -7.842    -7.924    -0.082     (0)  
-   CaOH+          4.081e-009  3.382e-009    -8.389    -8.471    -0.082     (0)  
-H(0)         3.942e-034
-   H2             1.971e-034  1.988e-034   -33.705   -33.702     0.004     28.58
-O(0)         2.685e-015
-   O2             1.343e-015  1.354e-015   -14.872   -14.868     0.004     32.38
-S(-2)        0.000e+000
-   HS-            0.000e+000  0.000e+000  -101.574  -101.660    -0.085     21.30
-   H2S            0.000e+000  0.000e+000  -101.700  -101.696     0.004     37.26
-   S-2            0.000e+000  0.000e+000  -106.671  -106.988    -0.317     (0)  
-S(6)         1.355e-002
-   SO4-2          9.154e-003  4.402e-003    -2.038    -2.356    -0.318     15.95
-   CaSO4          4.397e-003  4.434e-003    -2.357    -2.353     0.004      8.37
-   HSO4-          2.672e-007  2.214e-007    -6.573    -6.655    -0.082     41.58
-   CaHSO4+        1.439e-008  1.192e-008    -7.842    -7.924    -0.082     (0)  
-
-------------------------------Saturation indices-------------------------------
-
-	Phase               SI   log IAP   log K(333 K,   1 atm)
-
-	Anhydrite         0.00     -4.71   -4.71  CaSO4
-	Gypsum           -0.05     -4.71   -4.65  CaSO4:2H2O
-	H2(g)           -30.56    -33.70   -3.14  H2
-	H2O(g)           -0.71     -0.00    0.71  H2O
-	H2S(g)         -100.38   -108.32   -7.94  H2S
-	O2(g)           -11.80    -14.87   -3.06  O2
-	Sulfur          -75.43    -71.28    4.15  S
-
-
-Reaction step 37.
-
-Using solution 1.	Pure water
-Using pure phase assemblage 1.	
-Using temperature 1.	
-
--------------------------------Phase assemblage--------------------------------
-
-                                                      Moles in assemblage
-Phase               SI  log IAP  log K(T, P)   Initial       Final       Delta
-
-Anhydrite         0.00    -4.72     -4.72   1.000e+000  1.986e+000  9.862e-001
-Gypsum           -0.06    -4.72     -4.66   1.000e+000           0 -1.000e+000
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	Ca               1.328e-002  1.375e-002
-	S                1.328e-002  1.375e-002
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   6.648      Charge balance
-                                       pe  =   8.494      Adjusted to redox equilibrium
-       Specific Conductance (uS/cm, 61 oC) = 3589
-                          Density (g/cm3)  =   0.98443
-                               Volume (L)  =   1.05521
-                        Activity of water  =   1.000
-                           Ionic strength  =  3.594e-002
-                       Mass of water (kg)  =  1.036e+000
-                 Total alkalinity (eq/kg)  =  1.174e-009
-                    Total carbon (mol/kg)  =  0.000e+000
-                       Total CO2 (mol/kg)  =  0.000e+000
-                      Temperature (deg C)  =  61.00
-                  Electrical balance (eq)  = -1.226e-009
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  13
-                                  Total H  = 1.150124e+002
-                                  Total O  = 5.756123e+001
-
-----------------------------Distribution of species----------------------------
-
-                                               Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
-
-   OH-            5.504e-007  4.527e-007    -6.259    -6.344    -0.085     -3.73
-   H+             2.619e-007  2.250e-007    -6.582    -6.648    -0.066      0.00
-   H2O            5.551e+001  9.996e-001     1.744    -0.000     0.000     18.33
-Ca           1.328e-002
-   Ca+2           8.984e-003  4.410e-003    -2.047    -2.356    -0.309    -17.78
-   CaSO4          4.291e-003  4.327e-003    -2.367    -2.364     0.004      8.39
-   CaHSO4+        1.466e-008  1.216e-008    -7.834    -7.915    -0.081     (0)  
-   CaOH+          3.922e-009  3.252e-009    -8.407    -8.488    -0.081     (0)  
-H(0)         5.308e-034
-   H2             2.654e-034  2.676e-034   -33.576   -33.572     0.004     28.58
-O(0)         2.682e-015
-   O2             1.341e-015  1.352e-015   -14.873   -14.869     0.004     32.42
-S(-2)        0.000e+000
-   HS-            0.000e+000  0.000e+000  -101.159  -101.244    -0.085     21.29
-   H2S            0.000e+000  0.000e+000  -101.279  -101.276     0.004     37.26
-   S-2            0.000e+000  0.000e+000  -106.243  -106.558    -0.315     (0)  
-S(6)         1.328e-002
-   SO4-2          8.984e-003  4.336e-003    -2.047    -2.363    -0.316     15.92
-   CaSO4          4.291e-003  4.327e-003    -2.367    -2.364     0.004      8.39
-   HSO4-          2.766e-007  2.294e-007    -6.558    -6.639    -0.081     41.59
-   CaHSO4+        1.466e-008  1.216e-008    -7.834    -7.915    -0.081     (0)  
-
-------------------------------Saturation indices-------------------------------
-
-	Phase               SI   log IAP   log K(334 K,   1 atm)
-
-	Anhydrite         0.00     -4.72   -4.72  CaSO4
-	Gypsum           -0.06     -4.72   -4.66  CaSO4:2H2O
-	H2(g)           -30.43    -33.57   -3.14  H2
-	H2O(g)           -0.69     -0.00    0.69  H2O
-	H2S(g)          -99.96   -107.89   -7.94  H2S
-	O2(g)           -11.80    -14.87   -3.07  O2
-	Sulfur          -75.12    -70.99    4.13  S
-
-
-Reaction step 38.
-
-Using solution 1.	Pure water
-Using pure phase assemblage 1.	
-Using temperature 1.	
-
--------------------------------Phase assemblage--------------------------------
-
-                                                      Moles in assemblage
-Phase               SI  log IAP  log K(T, P)   Initial       Final       Delta
-
-Anhydrite         0.00    -4.73     -4.73   1.000e+000  1.987e+000  9.865e-001
-Gypsum           -0.07    -4.73     -4.66   1.000e+000           0 -1.000e+000
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	Ca               1.300e-002  1.347e-002
-	S                1.300e-002  1.347e-002
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   6.638      Charge balance
-                                       pe  =   8.438      Adjusted to redox equilibrium
-       Specific Conductance (uS/cm, 62 oC) = 3580
-                          Density (g/cm3)  =   0.98387
-                               Volume (L)  =   1.05576
-                        Activity of water  =   1.000
-                           Ionic strength  =  3.526e-002
-                       Mass of water (kg)  =  1.036e+000
-                 Total alkalinity (eq/kg)  =  1.174e-009
-                    Total carbon (mol/kg)  =  0.000e+000
-                       Total CO2 (mol/kg)  =  0.000e+000
-                      Temperature (deg C)  =  62.00
-                  Electrical balance (eq)  = -1.225e-009
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  13
-                                  Total H  = 1.150124e+002
-                                  Total O  = 5.756010e+001
-
-----------------------------Distribution of species----------------------------
-
-                                               Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
-
-   OH-            5.665e-007  4.664e-007    -6.247    -6.331    -0.084     -3.75
-   H+             2.679e-007  2.303e-007    -6.572    -6.638    -0.066      0.00
-   H2O            5.551e+001  9.996e-001     1.744    -0.000     0.000     18.34
-Ca           1.300e-002
-   Ca+2           8.816e-003  4.343e-003    -2.055    -2.362    -0.308    -17.80
-   CaSO4          4.188e-003  4.222e-003    -2.378    -2.375     0.004      8.41
-   CaHSO4+        1.494e-008  1.240e-008    -7.826    -7.906    -0.081     (0)  
-   CaOH+          3.769e-009  3.128e-009    -8.424    -8.505    -0.081     (0)  
-H(0)         7.140e-034
-   H2             3.570e-034  3.599e-034   -33.447   -33.444     0.004     28.58
-O(0)         2.675e-015
-   O2             1.337e-015  1.348e-015   -14.874   -14.870     0.004     32.47
-S(-2)        0.000e+000
-   HS-            0.000e+000  0.000e+000  -100.745  -100.829    -0.084     21.28
-   H2S            0.000e+000  0.000e+000  -100.860  -100.856     0.004     37.26
-   S-2            0.000e+000  0.000e+000  -105.817  -106.130    -0.313     (0)  
-S(6)         1.300e-002
-   SO4-2          8.816e-003  4.271e-003    -2.055    -2.369    -0.315     15.87
-   CaSO4          4.188e-003  4.222e-003    -2.378    -2.375     0.004      8.41
-   HSO4-          2.862e-007  2.376e-007    -6.543    -6.624    -0.081     41.59
-   CaHSO4+        1.494e-008  1.240e-008    -7.826    -7.906    -0.081     (0)  
-
-------------------------------Saturation indices-------------------------------
-
-	Phase               SI   log IAP   log K(335 K,   1 atm)
-
-	Anhydrite         0.00     -4.73   -4.73  CaSO4
-	Gypsum           -0.07     -4.73   -4.66  CaSO4:2H2O
-	H2(g)           -30.31    -33.44   -3.14  H2
-	H2O(g)           -0.67     -0.00    0.67  H2O
-	H2S(g)          -99.53   -107.47   -7.94  H2S
-	O2(g)           -11.80    -14.87   -3.07  O2
-	Sulfur          -74.82    -70.70    4.11  S
-
-
-Reaction step 39.
-
-Using solution 1.	Pure water
-Using pure phase assemblage 1.	
-Using temperature 1.	
-
--------------------------------Phase assemblage--------------------------------
-
-                                                      Moles in assemblage
-Phase               SI  log IAP  log K(T, P)   Initial       Final       Delta
-
-Anhydrite         0.00    -4.75     -4.75   1.000e+000  1.987e+000  9.868e-001
-Gypsum           -0.08    -4.75     -4.67   1.000e+000           0 -1.000e+000
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	Ca               1.274e-002  1.320e-002
-	S                1.274e-002  1.320e-002
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   6.628      Charge balance
-                                       pe  =   8.383      Adjusted to redox equilibrium
-       Specific Conductance (uS/cm, 63 oC) = 3570
-                          Density (g/cm3)  =   0.98331
-                               Volume (L)  =   1.05631
-                        Activity of water  =   1.000
-                           Ionic strength  =  3.460e-002
-                       Mass of water (kg)  =  1.036e+000
-                 Total alkalinity (eq/kg)  =  1.174e-009
-                    Total carbon (mol/kg)  =  0.000e+000
-                       Total CO2 (mol/kg)  =  0.000e+000
-                      Temperature (deg C)  =  63.00
-                  Electrical balance (eq)  = -1.224e-009
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  13
-                                  Total H  = 1.150124e+002
-                                  Total O  = 5.755900e+001
-
-----------------------------Distribution of species----------------------------
-
-                                               Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
-
-   OH-            5.829e-007  4.805e-007    -6.234    -6.318    -0.084     -3.78
-   H+             2.740e-007  2.357e-007    -6.562    -6.628    -0.065      0.00
-   H2O            5.551e+001  9.996e-001     1.744    -0.000     0.000     18.35
-Ca           1.274e-002
-   Ca+2           8.650e-003  4.276e-003    -2.063    -2.369    -0.306    -17.82
-   CaSO4          4.086e-003  4.119e-003    -2.389    -2.385     0.003      8.42
-   CaHSO4+        1.522e-008  1.265e-008    -7.818    -7.898    -0.080     (0)  
-   CaOH+          3.623e-009  3.010e-009    -8.441    -8.521    -0.080     (0)  
-H(0)         9.570e-034
-   H2             4.785e-034  4.823e-034   -33.320   -33.317     0.003     28.58
-O(0)         2.678e-015
-   O2             1.339e-015  1.350e-015   -14.873   -14.870     0.003     32.51
-S(-2)        0.000e+000
-   HS-            0.000e+000  0.000e+000  -100.336  -100.420    -0.084     21.27
-   H2S            0.000e+000  0.000e+000  -100.446  -100.443     0.003     37.26
-   S-2            0.000e+000  0.000e+000  -105.396  -105.708    -0.312     (0)  
-S(6)         1.274e-002
-   SO4-2          8.650e-003  4.207e-003    -2.063    -2.376    -0.313     15.83
-   CaSO4          4.086e-003  4.119e-003    -2.389    -2.385     0.003      8.42
-   HSO4-          2.961e-007  2.460e-007    -6.529    -6.609    -0.080     41.59
-   CaHSO4+        1.522e-008  1.265e-008    -7.818    -7.898    -0.080     (0)  
-
-------------------------------Saturation indices-------------------------------
-
-	Phase               SI   log IAP   log K(336 K,   1 atm)
-
-	Anhydrite         0.00     -4.75   -4.75  CaSO4
-	Gypsum           -0.08     -4.75   -4.67  CaSO4:2H2O
-	H2(g)           -30.18    -33.32   -3.14  H2
-	H2O(g)           -0.65     -0.00    0.65  H2O
-	H2S(g)          -99.11   -107.05   -7.94  H2S
-	O2(g)           -11.80    -14.87   -3.07  O2
-	Sulfur          -74.52    -70.42    4.09  S
-
-
-Reaction step 40.
-
-Using solution 1.	Pure water
-Using pure phase assemblage 1.	
-Using temperature 1.	
-
--------------------------------Phase assemblage--------------------------------
-
-                                                      Moles in assemblage
-Phase               SI  log IAP  log K(T, P)   Initial       Final       Delta
-
-Anhydrite         0.00    -4.76     -4.76   1.000e+000  1.987e+000  9.871e-001
-Gypsum           -0.09    -4.76     -4.67   1.000e+000           0 -1.000e+000
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	Ca               1.247e-002  1.292e-002
-	S                1.247e-002  1.292e-002
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   6.618      Charge balance
-                                       pe  =   8.327      Adjusted to redox equilibrium
-       Specific Conductance (uS/cm, 64 oC) = 3560
-                          Density (g/cm3)  =   0.98274
-                               Volume (L)  =   1.05686
-                        Activity of water  =   1.000
-                           Ionic strength  =  3.395e-002
-                       Mass of water (kg)  =  1.036e+000
-                 Total alkalinity (eq/kg)  =  1.174e-009
-                    Total carbon (mol/kg)  =  0.000e+000
-                       Total CO2 (mol/kg)  =  0.000e+000
-                      Temperature (deg C)  =  64.00
-                  Electrical balance (eq)  = -1.222e-009
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  13
-                                  Total H  = 1.150124e+002
-                                  Total O  = 5.755791e+001
-
-----------------------------Distribution of species----------------------------
-
-                                               Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
-
-   OH-            5.996e-007  4.948e-007    -6.222    -6.306    -0.083     -3.81
-   H+             2.802e-007  2.411e-007    -6.553    -6.618    -0.065      0.00
-   H2O            5.551e+001  9.996e-001     1.744    -0.000     0.000     18.36
-Ca           1.247e-002
-   Ca+2           8.488e-003  4.210e-003    -2.071    -2.376    -0.305    -17.85
-   CaSO4          3.986e-003  4.018e-003    -2.399    -2.396     0.003      8.44
-   CaHSO4+        1.550e-008  1.289e-008    -7.810    -7.890    -0.080     (0)  
-   CaOH+          3.483e-009  2.897e-009    -8.458    -8.538    -0.080     (0)  
-H(0)         1.282e-033
-   H2             6.410e-034  6.460e-034   -33.193   -33.190     0.003     28.58
-O(0)         2.674e-015
-   O2             1.337e-015  1.347e-015   -14.874   -14.870     0.003     32.55
-S(-2)        0.000e+000
-   HS-            0.000e+000  0.000e+000   -99.928  -100.011    -0.083     21.25
-   H2S            0.000e+000  0.000e+000  -100.033  -100.029     0.003     37.26
-   S-2            0.000e+000  0.000e+000  -104.976  -105.286    -0.310     (0)  
-S(6)         1.247e-002
-   SO4-2          8.488e-003  4.143e-003    -2.071    -2.383    -0.311     15.78
-   CaSO4          3.986e-003  4.018e-003    -2.399    -2.396     0.003      8.44
-   HSO4-          3.062e-007  2.547e-007    -6.514    -6.594    -0.080     41.59
-   CaHSO4+        1.550e-008  1.289e-008    -7.810    -7.890    -0.080     (0)  
-
-------------------------------Saturation indices-------------------------------
-
-	Phase               SI   log IAP   log K(337 K,   1 atm)
-
-	Anhydrite         0.00     -4.76   -4.76  CaSO4
-	Gypsum           -0.09     -4.76   -4.67  CaSO4:2H2O
-	H2(g)           -30.05    -33.19   -3.14  H2
-	H2O(g)           -0.63     -0.00    0.63  H2O
-	H2S(g)          -98.69   -106.63   -7.93  H2S
-	O2(g)           -11.80    -14.87   -3.08  O2
-	Sulfur          -74.22    -70.14    4.08  S
-
-
-Reaction step 41.
-
-Using solution 1.	Pure water
-Using pure phase assemblage 1.	
-Using temperature 1.	
-
--------------------------------Phase assemblage--------------------------------
-
-                                                      Moles in assemblage
-Phase               SI  log IAP  log K(T, P)   Initial       Final       Delta
-
-Anhydrite         0.00    -4.77     -4.77   1.000e+000  1.987e+000  9.873e-001
-Gypsum           -0.10    -4.77     -4.67   1.000e+000           0 -1.000e+000
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	Ca               1.222e-002  1.266e-002
-	S                1.222e-002  1.266e-002
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   6.608      Charge balance
-                                       pe  =   8.273      Adjusted to redox equilibrium
-       Specific Conductance (uS/cm, 65 oC) = 3549
-                          Density (g/cm3)  =   0.98216
-                               Volume (L)  =   1.05743
-                        Activity of water  =   1.000
-                           Ionic strength  =  3.331e-002
-                       Mass of water (kg)  =  1.036e+000
-                 Total alkalinity (eq/kg)  =  1.174e-009
-                    Total carbon (mol/kg)  =  0.000e+000
-                       Total CO2 (mol/kg)  =  0.000e+000
-                      Temperature (deg C)  =  65.00
-                  Electrical balance (eq)  = -1.221e-009
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  13
-                                  Total H  = 1.150124e+002
-                                  Total O  = 5.755684e+001
-
-----------------------------Distribution of species----------------------------
-
-                                               Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
-
-   OH-            6.167e-007  5.095e-007    -6.210    -6.293    -0.083     -3.84
-   H+             2.864e-007  2.466e-007    -6.543    -6.608    -0.065      0.00
-   H2O            5.551e+001  9.997e-001     1.744    -0.000     0.000     18.37
-Ca           1.222e-002
-   Ca+2           8.328e-003  4.145e-003    -2.079    -2.382    -0.303    -17.87
-   CaSO4          3.888e-003  3.918e-003    -2.410    -2.407     0.003      8.45
-   CaHSO4+        1.578e-008  1.314e-008    -7.802    -7.881    -0.080     (0)  
-   CaOH+          3.350e-009  2.789e-009    -8.475    -8.555    -0.080     (0)  
-H(0)         1.711e-033
-   H2             8.553e-034  8.619e-034   -33.068   -33.065     0.003     28.58
-O(0)         2.682e-015
-   O2             1.341e-015  1.351e-015   -14.873   -14.869     0.003     32.59
-S(-2)        0.000e+000
-   HS-            0.000e+000  0.000e+000   -99.526   -99.609    -0.083     21.24
-   H2S            0.000e+000  0.000e+000   -99.625   -99.622     0.003     37.26
-   S-2            0.000e+000  0.000e+000  -104.562  -104.870    -0.308     (0)  
-S(6)         1.222e-002
-   SO4-2          8.328e-003  4.080e-003    -2.079    -2.389    -0.310     15.73
-   CaSO4          3.888e-003  3.918e-003    -2.410    -2.407     0.003      8.45
-   HSO4-          3.167e-007  2.636e-007    -6.499    -6.579    -0.080     41.59
-   CaHSO4+        1.578e-008  1.314e-008    -7.802    -7.881    -0.080     (0)  
-
-------------------------------Saturation indices-------------------------------
-
-	Phase               SI   log IAP   log K(338 K,   1 atm)
-
-	Anhydrite         0.00     -4.77   -4.77  CaSO4
-	Gypsum           -0.10     -4.77   -4.67  CaSO4:2H2O
-	H2(g)           -29.93    -33.06   -3.14  H2
-	H2O(g)           -0.61     -0.00    0.61  H2O
-	H2S(g)          -98.28   -106.22   -7.93  H2S
-	O2(g)           -11.79    -14.87   -3.08  O2
-	Sulfur          -73.92    -69.86    4.06  S
-
-
-Reaction step 42.
-
-Using solution 1.	Pure water
-Using pure phase assemblage 1.	
-Using temperature 1.	
-
--------------------------------Phase assemblage--------------------------------
-
-                                                      Moles in assemblage
-Phase               SI  log IAP  log K(T, P)   Initial       Final       Delta
-
-Anhydrite         0.00    -4.79     -4.79   1.000e+000  1.988e+000  9.876e-001
-Gypsum           -0.11    -4.79     -4.68   1.000e+000           0 -1.000e+000
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	Ca               1.196e-002  1.239e-002
-	S                1.196e-002  1.239e-002
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   6.598      Charge balance
-                                       pe  =   8.219      Adjusted to redox equilibrium
-       Specific Conductance (uS/cm, 66 oC) = 3537
-                          Density (g/cm3)  =   0.98158
-                               Volume (L)  =   1.05800
-                        Activity of water  =   1.000
-                           Ionic strength  =  3.268e-002
-                       Mass of water (kg)  =  1.036e+000
-                 Total alkalinity (eq/kg)  =  1.174e-009
-                    Total carbon (mol/kg)  =  0.000e+000
-                       Total CO2 (mol/kg)  =  0.000e+000
-                      Temperature (deg C)  =  66.00
-                  Electrical balance (eq)  = -1.220e-009
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  13
-                                  Total H  = 1.150124e+002
-                                  Total O  = 5.755579e+001
-
-----------------------------Distribution of species----------------------------
-
-                                               Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
-
-   OH-            6.341e-007  5.244e-007    -6.198    -6.280    -0.082     -3.87
-   H+             2.927e-007  2.522e-007    -6.534    -6.598    -0.065      0.00
-   H2O            5.551e+001  9.997e-001     1.744    -0.000     0.000     18.38
-Ca           1.196e-002
-   Ca+2           8.171e-003  4.081e-003    -2.088    -2.389    -0.301    -17.89
-   CaSO4          3.793e-003  3.821e-003    -2.421    -2.418     0.003      8.47
-   CaHSO4+        1.606e-008  1.338e-008    -7.794    -7.873    -0.079     (0)  
-   CaOH+          3.222e-009  2.685e-009    -8.492    -8.571    -0.079     (0)  
-H(0)         2.280e-033
-   H2             1.140e-033  1.149e-033   -32.943   -32.940     0.003     28.58
-O(0)         2.686e-015
-   O2             1.343e-015  1.353e-015   -14.872   -14.869     0.003     32.63
-S(-2)        0.000e+000
-   HS-            0.000e+000  0.000e+000   -99.126   -99.208    -0.082     21.22
-   H2S            0.000e+000  0.000e+000   -99.220   -99.216     0.003     37.27
-   S-2            0.000e+000  0.000e+000  -104.149  -104.456    -0.307     (0)  
-S(6)         1.196e-002
-   SO4-2          8.170e-003  4.018e-003    -2.088    -2.396    -0.308     15.68
-   CaSO4          3.793e-003  3.821e-003    -2.421    -2.418     0.003      8.47
-   HSO4-          3.274e-007  2.728e-007    -6.485    -6.564    -0.079     41.59
-   CaHSO4+        1.606e-008  1.338e-008    -7.794    -7.873    -0.079     (0)  
-
-------------------------------Saturation indices-------------------------------
-
-	Phase               SI   log IAP   log K(339 K,   1 atm)
-
-	Anhydrite         0.00     -4.79   -4.79  CaSO4
-	Gypsum           -0.11     -4.79   -4.68  CaSO4:2H2O
-	H2(g)           -29.80    -32.94   -3.14  H2
-	H2O(g)           -0.59     -0.00    0.59  H2O
-	H2S(g)          -97.87   -105.81   -7.93  H2S
-	O2(g)           -11.79    -14.87   -3.08  O2
-	Sulfur          -73.62    -69.58    4.04  S
-
-
-Reaction step 43.
-
-Using solution 1.	Pure water
-Using pure phase assemblage 1.	
-Using temperature 1.	
-
--------------------------------Phase assemblage--------------------------------
-
-                                                      Moles in assemblage
-Phase               SI  log IAP  log K(T, P)   Initial       Final       Delta
-
-Anhydrite         0.00    -4.80     -4.80   1.000e+000  1.988e+000  9.879e-001
-Gypsum           -0.12    -4.80     -4.68   1.000e+000           0 -1.000e+000
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	Ca               1.171e-002  1.214e-002
-	S                1.171e-002  1.214e-002
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   6.589      Charge balance
-                                       pe  =   8.164      Adjusted to redox equilibrium
-       Specific Conductance (uS/cm, 67 oC) = 3525
-                          Density (g/cm3)  =   0.98100
-                               Volume (L)  =   1.05858
-                        Activity of water  =   1.000
-                           Ionic strength  =  3.206e-002
-                       Mass of water (kg)  =  1.036e+000
-                 Total alkalinity (eq/kg)  =  1.174e-009
-                    Total carbon (mol/kg)  =  0.000e+000
-                       Total CO2 (mol/kg)  =  0.000e+000
-                      Temperature (deg C)  =  67.00
-                  Electrical balance (eq)  = -1.219e-009
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  13
-                                  Total H  = 1.150124e+002
-                                  Total O  = 5.755476e+001
-
-----------------------------Distribution of species----------------------------
-
-                                               Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
-
-   OH-            6.519e-007  5.397e-007    -6.186    -6.268    -0.082     -3.90
-   H+             2.990e-007  2.578e-007    -6.524    -6.589    -0.064      0.00
-   H2O            5.551e+001  9.997e-001     1.744    -0.000     0.000     18.39
-Ca           1.171e-002
-   Ca+2           8.016e-003  4.018e-003    -2.096    -2.396    -0.300    -17.92
-   CaSO4          3.699e-003  3.726e-003    -2.432    -2.429     0.003      8.48
-   CaHSO4+        1.635e-008  1.363e-008    -7.787    -7.865    -0.079     (0)  
-   CaOH+          3.100e-009  2.586e-009    -8.509    -8.587    -0.079     (0)  
-H(0)         3.043e-033
-   H2             1.522e-033  1.533e-033   -32.818   -32.814     0.003     28.58
-O(0)         2.675e-015
-   O2             1.337e-015  1.347e-015   -14.874   -14.871     0.003     32.67
-S(-2)        0.000e+000
-   HS-            0.000e+000  0.000e+000   -98.723   -98.805    -0.082     21.21
-   H2S            0.000e+000  0.000e+000   -98.811   -98.808     0.003     37.27
-   S-2            0.000e+000  0.000e+000  -103.734  -104.039    -0.305     (0)  
-S(6)         1.171e-002
-   SO4-2          8.015e-003  3.957e-003    -2.096    -2.403    -0.307     15.62
-   CaSO4          3.699e-003  3.726e-003    -2.432    -2.429     0.003      8.48
-   HSO4-          3.384e-007  2.823e-007    -6.471    -6.549    -0.079     41.59
-   CaHSO4+        1.635e-008  1.363e-008    -7.787    -7.865    -0.079     (0)  
-
-------------------------------Saturation indices-------------------------------
-
-	Phase               SI   log IAP   log K(340 K,   1 atm)
-
-	Anhydrite         0.00     -4.80   -4.80  CaSO4
-	Gypsum           -0.12     -4.80   -4.68  CaSO4:2H2O
-	H2(g)           -29.68    -32.81   -3.14  H2
-	H2O(g)           -0.57     -0.00    0.57  H2O
-	H2S(g)          -97.46   -105.39   -7.93  H2S
-	O2(g)           -11.79    -14.87   -3.08  O2
-	Sulfur          -73.32    -69.30    4.02  S
-
-
-Reaction step 44.
-
-Using solution 1.	Pure water
-Using pure phase assemblage 1.	
-Using temperature 1.	
-
--------------------------------Phase assemblage--------------------------------
-
-                                                      Moles in assemblage
-Phase               SI  log IAP  log K(T, P)   Initial       Final       Delta
-
-Anhydrite         0.00    -4.81     -4.81   1.000e+000  1.988e+000  9.881e-001
-Gypsum           -0.13    -4.81     -4.69   1.000e+000           0 -1.000e+000
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	Ca               1.147e-002  1.188e-002
-	S                1.147e-002  1.188e-002
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   6.579      Charge balance
-                                       pe  =   8.110      Adjusted to redox equilibrium
-       Specific Conductance (uS/cm, 68 oC) = 3512
-                          Density (g/cm3)  =   0.98041
-                               Volume (L)  =   1.05916
-                        Activity of water  =   1.000
-                           Ionic strength  =  3.145e-002
-                       Mass of water (kg)  =  1.036e+000
-                 Total alkalinity (eq/kg)  =  1.174e-009
-                    Total carbon (mol/kg)  =  0.000e+000
-                       Total CO2 (mol/kg)  =  0.000e+000
-                      Temperature (deg C)  =  68.00
-                  Electrical balance (eq)  = -1.218e-009
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  13
-                                  Total H  = 1.150124e+002
-                                  Total O  = 5.755375e+001
-
-----------------------------Distribution of species----------------------------
-
-                                               Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
-
-   OH-            6.700e-007  5.553e-007    -6.174    -6.255    -0.082     -3.93
-   H+             3.054e-007  2.634e-007    -6.515    -6.579    -0.064      0.00
-   H2O            5.551e+001  9.997e-001     1.744    -0.000     0.000     18.40
-Ca           1.147e-002
-   Ca+2           7.864e-003  3.955e-003    -2.104    -2.403    -0.298    -17.95
-   CaSO4          3.606e-003  3.633e-003    -2.443    -2.440     0.003      8.50
-   CaHSO4+        1.663e-008  1.388e-008    -7.779    -7.858    -0.078     (0)  
-   CaOH+          2.984e-009  2.491e-009    -8.525    -8.604    -0.078     (0)  
-H(0)         4.050e-033
-   H2             2.025e-033  2.040e-033   -32.694   -32.690     0.003     28.58
-O(0)         2.670e-015
-   O2             1.335e-015  1.345e-015   -14.874   -14.871     0.003     32.71
-S(-2)        0.000e+000
-   HS-            0.000e+000  0.000e+000   -98.325   -98.406    -0.082     21.19
-   H2S            0.000e+000  0.000e+000   -98.407   -98.404     0.003     37.27
-   S-2            0.000e+000  0.000e+000  -103.323  -103.627    -0.304     (0)  
-S(6)         1.147e-002
-   SO4-2          7.863e-003  3.896e-003    -2.104    -2.409    -0.305     15.56
-   CaSO4          3.606e-003  3.633e-003    -2.443    -2.440     0.003      8.50
-   HSO4-          3.498e-007  2.920e-007    -6.456    -6.535    -0.078     41.59
-   CaHSO4+        1.663e-008  1.388e-008    -7.779    -7.858    -0.078     (0)  
-
-------------------------------Saturation indices-------------------------------
-
-	Phase               SI   log IAP   log K(341 K,   1 atm)
-
-	Anhydrite         0.00     -4.81   -4.81  CaSO4
-	Gypsum           -0.13     -4.81   -4.69  CaSO4:2H2O
-	H2(g)           -29.55    -32.69   -3.14  H2
-	H2O(g)           -0.55     -0.00    0.55  H2O
-	H2S(g)          -97.05   -104.99   -7.93  H2S
-	O2(g)           -11.79    -14.87   -3.08  O2
-	Sulfur          -73.03    -69.03    4.00  S
-
-
-Reaction step 45.
-
-Using solution 1.	Pure water
-Using pure phase assemblage 1.	
-Using temperature 1.	
-
--------------------------------Phase assemblage--------------------------------
-
-                                                      Moles in assemblage
-Phase               SI  log IAP  log K(T, P)   Initial       Final       Delta
-
-Anhydrite         0.00    -4.83     -4.83   1.000e+000  1.988e+000  9.884e-001
-Gypsum           -0.14    -4.83     -4.69   1.000e+000           0 -1.000e+000
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	Ca               1.123e-002  1.163e-002
-	S                1.123e-002  1.163e-002
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   6.570      Charge balance
-                                       pe  =   8.057      Adjusted to redox equilibrium
-       Specific Conductance (uS/cm, 69 oC) = 3499
-                          Density (g/cm3)  =   0.97981
-                               Volume (L)  =   1.05975
-                        Activity of water  =   1.000
-                           Ionic strength  =  3.086e-002
-                       Mass of water (kg)  =  1.036e+000
-                 Total alkalinity (eq/kg)  =  1.174e-009
-                    Total carbon (mol/kg)  =  0.000e+000
-                       Total CO2 (mol/kg)  =  0.000e+000
-                      Temperature (deg C)  =  69.00
-                  Electrical balance (eq)  = -1.218e-009
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  13
-                                  Total H  = 1.150124e+002
-                                  Total O  = 5.755276e+001
-
-----------------------------Distribution of species----------------------------
-
-                                               Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
-
-   OH-            6.884e-007  5.712e-007    -6.162    -6.243    -0.081     -3.97
-   H+             3.118e-007  2.692e-007    -6.506    -6.570    -0.064      0.00
-   H2O            5.551e+001  9.997e-001     1.744    -0.000     0.000     18.42
-Ca           1.123e-002
-   Ca+2           7.714e-003  3.893e-003    -2.113    -2.410    -0.297    -17.97
-   CaSO4          3.516e-003  3.541e-003    -2.454    -2.451     0.003      8.51
-   CaHSO4+        1.692e-008  1.413e-008    -7.772    -7.850    -0.078     (0)  
-   CaOH+          2.872e-009  2.400e-009    -8.542    -8.620    -0.078     (0)  
-H(0)         5.355e-033
-   H2             2.677e-033  2.696e-033   -32.572   -32.569     0.003     28.58
-O(0)         2.691e-015
-   O2             1.345e-015  1.355e-015   -14.871   -14.868     0.003     32.75
-S(-2)        0.000e+000
-   HS-            0.000e+000  0.000e+000   -97.937   -98.018    -0.081     21.17
-   H2S            0.000e+000  0.000e+000   -98.014   -98.011     0.003     37.27
-   S-2            0.000e+000  0.000e+000  -102.923  -103.225    -0.302     (0)  
-S(6)         1.123e-002
-   SO4-2          7.714e-003  3.837e-003    -2.113    -2.416    -0.303     15.50
-   CaSO4          3.516e-003  3.541e-003    -2.454    -2.451     0.003      8.51
-   HSO4-          3.614e-007  3.019e-007    -6.442    -6.520    -0.078     41.58
-   CaHSO4+        1.692e-008  1.413e-008    -7.772    -7.850    -0.078     (0)  
-
-------------------------------Saturation indices-------------------------------
-
-	Phase               SI   log IAP   log K(342 K,   1 atm)
-
-	Anhydrite         0.00     -4.83   -4.83  CaSO4
-	Gypsum           -0.14     -4.83   -4.69  CaSO4:2H2O
-	H2(g)           -29.43    -32.57   -3.14  H2
-	H2O(g)           -0.53     -0.00    0.53  H2O
-	H2S(g)          -96.66   -104.59   -7.93  H2S
-	O2(g)           -11.78    -14.87   -3.09  O2
-	Sulfur          -72.74    -68.76    3.99  S
-
-
-Reaction step 46.
-
-Using solution 1.	Pure water
-Using pure phase assemblage 1.	
-Using temperature 1.	
-
--------------------------------Phase assemblage--------------------------------
-
-                                                      Moles in assemblage
-Phase               SI  log IAP  log K(T, P)   Initial       Final       Delta
-
-Anhydrite         0.00    -4.84     -4.84   1.000e+000  1.989e+000  9.886e-001
-Gypsum           -0.15    -4.84     -4.69   1.000e+000           0 -1.000e+000
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	Ca               1.099e-002  1.139e-002
-	S                1.099e-002  1.139e-002
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   6.561      Charge balance
-                                       pe  =   8.003      Adjusted to redox equilibrium
-       Specific Conductance (uS/cm, 70 oC) = 3485
-                          Density (g/cm3)  =   0.97921
-                               Volume (L)  =   1.06035
-                        Activity of water  =   1.000
-                           Ionic strength  =  3.027e-002
-                       Mass of water (kg)  =  1.036e+000
-                 Total alkalinity (eq/kg)  =  1.174e-009
-                    Total carbon (mol/kg)  =  0.000e+000
-                       Total CO2 (mol/kg)  =  0.000e+000
-                      Temperature (deg C)  =  70.00
-                  Electrical balance (eq)  = -1.217e-009
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  13
-                                  Total H  = 1.150124e+002
-                                  Total O  = 5.755178e+001
-
-----------------------------Distribution of species----------------------------
-
-                                               Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
-
-   OH-            7.072e-007  5.874e-007    -6.150    -6.231    -0.081     -4.00
-   H+             3.183e-007  2.749e-007    -6.497    -6.561    -0.064      0.00
-   H2O            5.551e+001  9.997e-001     1.744    -0.000     0.000     18.43
-Ca           1.099e-002
-   Ca+2           7.567e-003  3.832e-003    -2.121    -2.417    -0.295    -18.00
-   CaSO4          3.428e-003  3.452e-003    -2.465    -2.462     0.003      8.53
-   CaHSO4+        1.720e-008  1.438e-008    -7.764    -7.842    -0.078     (0)  
-   CaOH+          2.765e-009  2.312e-009    -8.558    -8.636    -0.078     (0)  
-H(0)         7.102e-033
-   H2             3.551e-033  3.576e-033   -32.450   -32.447     0.003     28.58
-O(0)         2.686e-015
-   O2             1.343e-015  1.353e-015   -14.872   -14.869     0.003     32.79
-S(-2)        0.000e+000
-   HS-            0.000e+000  0.000e+000   -97.543   -97.624    -0.081     21.15
-   H2S            0.000e+000  0.000e+000   -97.615   -97.612     0.003     37.27
-   S-2            0.000e+000  0.000e+000  -102.518  -102.818    -0.300     (0)  
-S(6)         1.099e-002
-   SO4-2          7.567e-003  3.778e-003    -2.121    -2.423    -0.302     15.43
-   CaSO4          3.428e-003  3.452e-003    -2.465    -2.462     0.003      8.53
-   HSO4-          3.733e-007  3.122e-007    -6.428    -6.506    -0.078     41.58
-   CaHSO4+        1.720e-008  1.438e-008    -7.764    -7.842    -0.078     (0)  
-
-------------------------------Saturation indices-------------------------------
-
-	Phase               SI   log IAP   log K(343 K,   1 atm)
-
-	Anhydrite         0.00     -4.84   -4.84  CaSO4
-	Gypsum           -0.15     -4.84   -4.69  CaSO4:2H2O
-	H2(g)           -29.31    -32.45   -3.14  H2
-	H2O(g)           -0.52     -0.00    0.51  H2O
-	H2S(g)          -96.25   -104.18   -7.93  H2S
-	O2(g)           -11.78    -14.87   -3.09  O2
-	Sulfur          -72.45    -68.48    3.97  S
-
-
-Reaction step 47.
-
-Using solution 1.	Pure water
-Using pure phase assemblage 1.	
-Using temperature 1.	
-
--------------------------------Phase assemblage--------------------------------
-
-                                                      Moles in assemblage
-Phase               SI  log IAP  log K(T, P)   Initial       Final       Delta
-
-Anhydrite         0.00    -4.85     -4.85   1.000e+000  1.989e+000  9.888e-001
-Gypsum           -0.15    -4.85     -4.70   1.000e+000           0 -1.000e+000
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	Ca               1.076e-002  1.115e-002
-	S                1.076e-002  1.115e-002
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   6.552      Charge balance
-                                       pe  =   7.948      Adjusted to redox equilibrium
-       Specific Conductance (uS/cm, 71 oC) = 3470
-                          Density (g/cm3)  =   0.97861
-                               Volume (L)  =   1.06096
-                        Activity of water  =   1.000
-                           Ionic strength  =  2.969e-002
-                       Mass of water (kg)  =  1.036e+000
-                 Total alkalinity (eq/kg)  =  1.174e-009
-                    Total carbon (mol/kg)  =  0.000e+000
-                       Total CO2 (mol/kg)  =  0.000e+000
-                      Temperature (deg C)  =  71.00
-                  Electrical balance (eq)  = -1.217e-009
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  17
-                                  Total H  = 1.150124e+002
-                                  Total O  = 5.755082e+001
-
-----------------------------Distribution of species----------------------------
-
-                                               Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
-
-   OH-            7.264e-007  6.040e-007    -6.139    -6.219    -0.080     -4.04
-   H+             3.249e-007  2.808e-007    -6.488    -6.552    -0.063      0.00
-   H2O            5.551e+001  9.997e-001     1.744    -0.000     0.000     18.44
-Ca           1.076e-002
-   Ca+2           7.423e-003  3.772e-003    -2.129    -2.423    -0.294    -18.03
-   CaSO4          3.341e-003  3.364e-003    -2.476    -2.473     0.003      8.54
-   CaHSO4+        1.748e-008  1.464e-008    -7.757    -7.835    -0.077     (0)  
-   CaOH+          2.663e-009  2.229e-009    -8.575    -8.652    -0.077     (0)  
-H(0)         9.463e-033
-   H2             4.731e-033  4.764e-033   -32.325   -32.322     0.003     28.58
-O(0)         2.648e-015
-   O2             1.324e-015  1.333e-015   -14.878   -14.875     0.003     32.83
-S(-2)        0.000e+000
-   HS-            0.000e+000  0.000e+000   -97.141   -97.222    -0.080     21.12
-   H2S            0.000e+000  0.000e+000   -97.207   -97.204     0.003     37.27
-   S-2            0.000e+000  0.000e+000  -102.104  -102.402    -0.299     (0)  
-S(6)         1.076e-002
-   SO4-2          7.422e-003  3.719e-003    -2.129    -2.430    -0.300     15.36
-   CaSO4          3.341e-003  3.364e-003    -2.476    -2.473     0.003      8.54
-   HSO4-          3.856e-007  3.227e-007    -6.414    -6.491    -0.077     41.57
-   CaHSO4+        1.748e-008  1.464e-008    -7.757    -7.835    -0.077     (0)  
-
-------------------------------Saturation indices-------------------------------
-
-	Phase               SI   log IAP   log K(344 K,   1 atm)
-
-	Anhydrite         0.00     -4.85   -4.85  CaSO4
-	Gypsum           -0.15     -4.85   -4.70  CaSO4:2H2O
-	H2(g)           -29.19    -32.32   -3.14  H2
-	H2O(g)           -0.50     -0.00    0.50  H2O
-	H2S(g)          -95.84   -103.77   -7.93  H2S
-	O2(g)           -11.78    -14.88   -3.09  O2
-	Sulfur          -72.16    -68.20    3.95  S
-
-
-Reaction step 48.
-
-Using solution 1.	Pure water
-Using pure phase assemblage 1.	
-Using temperature 1.	
-
--------------------------------Phase assemblage--------------------------------
-
-                                                      Moles in assemblage
-Phase               SI  log IAP  log K(T, P)   Initial       Final       Delta
-
-Anhydrite         0.00    -4.87     -4.87   1.000e+000  1.989e+000  9.891e-001
-Gypsum           -0.16    -4.87     -4.70   1.000e+000           0 -1.000e+000
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	Ca               1.054e-002  1.092e-002
-	S                1.054e-002  1.092e-002
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   6.543      Charge balance
-                                       pe  =   7.895      Adjusted to redox equilibrium
-       Specific Conductance (uS/cm, 72 oC) = 3455
-                          Density (g/cm3)  =   0.97800
-                               Volume (L)  =   1.06157
-                        Activity of water  =   1.000
-                           Ionic strength  =  2.912e-002
-                       Mass of water (kg)  =  1.036e+000
-                 Total alkalinity (eq/kg)  =  1.174e-009
-                    Total carbon (mol/kg)  =  0.000e+000
-                       Total CO2 (mol/kg)  =  0.000e+000
-                      Temperature (deg C)  =  72.00
-                  Electrical balance (eq)  = -1.217e-009
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  17
-                                  Total H  = 1.150124e+002
-                                  Total O  = 5.754988e+001
-
-----------------------------Distribution of species----------------------------
-
-                                               Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
-
-   OH-            7.459e-007  6.209e-007    -6.127    -6.207    -0.080     -4.08
-   H+             3.314e-007  2.866e-007    -6.480    -6.543    -0.063      0.00
-   H2O            5.551e+001  9.997e-001     1.744    -0.000     0.000     18.45
-Ca           1.054e-002
-   Ca+2           7.281e-003  3.713e-003    -2.138    -2.430    -0.292    -18.06
-   CaSO4          3.256e-003  3.278e-003    -2.487    -2.484     0.003      8.55
-   CaHSO4+        1.777e-008  1.489e-008    -7.750    -7.827    -0.077     (0)  
-   CaOH+          2.565e-009  2.149e-009    -8.591    -8.668    -0.077     (0)  
-H(0)         1.250e-032
-   H2             6.251e-033  6.293e-033   -32.204   -32.201     0.003     28.58
-O(0)         2.647e-015
-   O2             1.324e-015  1.332e-015   -14.878   -14.875     0.003     32.87
-S(-2)        0.000e+000
-   HS-            0.000e+000  0.000e+000   -96.754   -96.834    -0.080     21.10
-   H2S            0.000e+000  0.000e+000   -96.814   -96.811     0.003     37.27
-   S-2            0.000e+000  0.000e+000  -101.704  -102.001    -0.297     (0)  
-S(6)         1.054e-002
-   SO4-2          7.280e-003  3.662e-003    -2.138    -2.436    -0.298     15.29
-   CaSO4          3.256e-003  3.278e-003    -2.487    -2.484     0.003      8.55
-   HSO4-          3.981e-007  3.336e-007    -6.400    -6.477    -0.077     41.56
-   CaHSO4+        1.777e-008  1.489e-008    -7.750    -7.827    -0.077     (0)  
-
-------------------------------Saturation indices-------------------------------
-
-	Phase               SI   log IAP   log K(345 K,   1 atm)
-
-	Anhydrite         0.00     -4.87   -4.87  CaSO4
-	Gypsum           -0.16     -4.87   -4.70  CaSO4:2H2O
-	H2(g)           -29.07    -32.20   -3.13  H2
-	H2O(g)           -0.48     -0.00    0.48  H2O
-	H2S(g)          -95.44   -103.38   -7.93  H2S
-	O2(g)           -11.78    -14.88   -3.09  O2
-	Sulfur          -71.87    -67.94    3.93  S
-
-
-Reaction step 49.
-
-Using solution 1.	Pure water
-Using pure phase assemblage 1.	
-Using temperature 1.	
-
--------------------------------Phase assemblage--------------------------------
-
-                                                      Moles in assemblage
-Phase               SI  log IAP  log K(T, P)   Initial       Final       Delta
-
-Anhydrite         0.00    -4.88     -4.88   1.000e+000  1.989e+000  9.893e-001
-Gypsum           -0.17    -4.88     -4.71   1.000e+000           0 -1.000e+000
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	Ca               1.031e-002  1.069e-002
-	S                1.031e-002  1.069e-002
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   6.534      Charge balance
-                                       pe  =   7.843      Adjusted to redox equilibrium
-       Specific Conductance (uS/cm, 73 oC) = 3440
-                          Density (g/cm3)  =   0.97739
-                               Volume (L)  =   1.06219
-                        Activity of water  =   1.000
-                           Ionic strength  =  2.856e-002
-                       Mass of water (kg)  =  1.036e+000
-                 Total alkalinity (eq/kg)  =  1.174e-009
-                    Total carbon (mol/kg)  =  0.000e+000
-                       Total CO2 (mol/kg)  =  0.000e+000
-                      Temperature (deg C)  =  73.00
-                  Electrical balance (eq)  = -1.217e-009
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  17
-                                  Total H  = 1.150124e+002
-                                  Total O  = 5.754896e+001
-
-----------------------------Distribution of species----------------------------
-
-                                               Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
-
-   OH-            7.658e-007  6.382e-007    -6.116    -6.195    -0.079     -4.12
-   H+             3.381e-007  2.926e-007    -6.471    -6.534    -0.063      0.00
-   H2O            5.551e+001  9.997e-001     1.744    -0.000     0.000     18.46
-Ca           1.031e-002
-   Ca+2           7.141e-003  3.654e-003    -2.146    -2.437    -0.291    -18.09
-   CaSO4          3.173e-003  3.194e-003    -2.499    -2.496     0.003      8.57
-   CaHSO4+        1.806e-008  1.514e-008    -7.743    -7.820    -0.076     (0)  
-   CaOH+          2.471e-009  2.072e-009    -8.607    -8.684    -0.076     (0)  
-H(0)         1.648e-032
-   H2             8.238e-033  8.292e-033   -32.084   -32.081     0.003     28.58
-O(0)         2.650e-015
-   O2             1.325e-015  1.334e-015   -14.878   -14.875     0.003     32.91
-S(-2)        0.000e+000
-   HS-            0.000e+000  0.000e+000   -96.370   -96.449    -0.079     21.08
-   H2S            0.000e+000  0.000e+000   -96.424   -96.421     0.003     37.28
-   S-2            0.000e+000  0.000e+000  -101.308  -101.604    -0.296     (0)  
-S(6)         1.031e-002
-   SO4-2          7.141e-003  3.605e-003    -2.146    -2.443    -0.297     15.21
-   CaSO4          3.173e-003  3.194e-003    -2.499    -2.496     0.003      8.57
-   HSO4-          4.110e-007  3.447e-007    -6.386    -6.463    -0.076     41.55
-   CaHSO4+        1.806e-008  1.514e-008    -7.743    -7.820    -0.076     (0)  
-
-------------------------------Saturation indices-------------------------------
-
-	Phase               SI   log IAP   log K(346 K,   1 atm)
-
-	Anhydrite         0.00     -4.88   -4.88  CaSO4
-	Gypsum           -0.17     -4.88   -4.71  CaSO4:2H2O
-	H2(g)           -28.95    -32.08   -3.13  H2
-	H2O(g)           -0.46     -0.00    0.46  H2O
-	H2S(g)          -95.05   -102.98   -7.93  H2S
-	O2(g)           -11.78    -14.87   -3.09  O2
-	Sulfur          -71.58    -67.67    3.92  S
-
-
-Reaction step 50.
-
-Using solution 1.	Pure water
-Using pure phase assemblage 1.	
-Using temperature 1.	
-
--------------------------------Phase assemblage--------------------------------
-
-                                                      Moles in assemblage
-Phase               SI  log IAP  log K(T, P)   Initial       Final       Delta
-
-Anhydrite         0.00    -4.89     -4.89   1.000e+000  1.990e+000  9.895e-001
-Gypsum           -0.18    -4.89     -4.71   1.000e+000           0 -1.000e+000
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	Ca               1.010e-002  1.046e-002
-	S                1.010e-002  1.046e-002
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   6.525      Charge balance
-                                       pe  =   7.821      Adjusted to redox equilibrium
-       Specific Conductance (uS/cm, 74 oC) = 3423
-                          Density (g/cm3)  =   0.97677
-                               Volume (L)  =   1.06282
-                        Activity of water  =   1.000
-                           Ionic strength  =  2.802e-002
-                       Mass of water (kg)  =  1.036e+000
-                 Total alkalinity (eq/kg)  =  1.174e-009
-                    Total carbon (mol/kg)  =  0.000e+000
-                       Total CO2 (mol/kg)  =  0.000e+000
-                      Temperature (deg C)  =  74.00
-                  Electrical balance (eq)  = -1.217e-009
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  17
-                                  Total H  = 1.150124e+002
-                                  Total O  = 5.754806e+001
-
-----------------------------Distribution of species----------------------------
-
-                                               Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
-
-   OH-            7.861e-007  6.558e-007    -6.105    -6.183    -0.079     -4.16
-   H+             3.448e-007  2.985e-007    -6.462    -6.525    -0.063      0.00
-   H2O            5.551e+001  9.997e-001     1.744    -0.000     0.000     18.47
-Ca           1.010e-002
-   Ca+2           7.004e-003  3.596e-003    -2.155    -2.444    -0.289    -18.12
-   CaSO4          3.092e-003  3.112e-003    -2.510    -2.507     0.003      8.58
-   CaHSO4+        1.834e-008  1.540e-008    -7.737    -7.813    -0.076     (0)  
-   CaOH+          2.381e-009  1.999e-009    -8.623    -8.699    -0.076     (0)  
-H(0)         1.884e-032
-   H2             9.421e-033  9.482e-033   -32.026   -32.023     0.003     28.58
-O(0)         3.512e-015
-   O2             1.756e-015  1.767e-015   -14.755   -14.753     0.003     32.95
-S(-2)        0.000e+000
-   HS-            0.000e+000  0.000e+000   -96.232   -96.311    -0.079     21.05
-   H2S            0.000e+000  0.000e+000   -96.280   -96.277     0.003     37.28
-   S-2            0.000e+000  0.000e+000  -101.158  -101.452    -0.294     (0)  
-S(6)         1.010e-002
-   SO4-2          7.004e-003  3.549e-003    -2.155    -2.450    -0.295     15.13
-   CaSO4          3.092e-003  3.112e-003    -2.510    -2.507     0.003      8.58
-   HSO4-          4.242e-007  3.561e-007    -6.372    -6.448    -0.076     41.54
-   CaHSO4+        1.834e-008  1.540e-008    -7.737    -7.813    -0.076     (0)  
-
-------------------------------Saturation indices-------------------------------
-
-	Phase               SI   log IAP   log K(347 K,   1 atm)
-
-	Anhydrite         0.00     -4.89   -4.89  CaSO4
-	Gypsum           -0.18     -4.89   -4.71  CaSO4:2H2O
-	H2(g)           -28.89    -32.02   -3.13  H2
-	H2O(g)           -0.44     -0.00    0.44  H2O
-	H2S(g)          -94.90   -102.84   -7.93  H2S
-	O2(g)           -11.66    -14.75   -3.10  O2
-	Sulfur          -71.49    -67.59    3.90  S
-
-
-Reaction step 51.
-
-Using solution 1.	Pure water
-Using pure phase assemblage 1.	
-Using temperature 1.	
-
--------------------------------Phase assemblage--------------------------------
-
-                                                      Moles in assemblage
-Phase               SI  log IAP  log K(T, P)   Initial       Final       Delta
-
-Anhydrite         0.00    -4.91     -4.91   1.000e+000  1.990e+000  9.898e-001
-Gypsum           -0.19    -4.91     -4.72   1.000e+000           0 -1.000e+000
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	Ca               9.882e-003  1.024e-002
-	S                9.882e-003  1.024e-002
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   6.516      Charge balance
-                                       pe  =   7.763      Adjusted to redox equilibrium
-       Specific Conductance (uS/cm, 75 oC) = 3407
-                          Density (g/cm3)  =   0.97614
-                               Volume (L)  =   1.06345
-                        Activity of water  =   1.000
-                           Ionic strength  =  2.748e-002
-                       Mass of water (kg)  =  1.036e+000
-                 Total alkalinity (eq/kg)  =  1.174e-009
-                    Total carbon (mol/kg)  =  0.000e+000
-                       Total CO2 (mol/kg)  =  0.000e+000
-                      Temperature (deg C)  =  75.00
-                  Electrical balance (eq)  = -1.208e-009
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  13
-                                  Total H  = 1.150124e+002
-                                  Total O  = 5.754717e+001
-
-----------------------------Distribution of species----------------------------
-
-                                               Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
-
-   OH-            8.067e-007  6.737e-007    -6.093    -6.172    -0.078     -4.20
-   H+             3.515e-007  3.046e-007    -6.454    -6.516    -0.062      0.00
-   H2O            5.551e+001  9.997e-001     1.744    -0.000     0.000     18.48
-Ca           9.882e-003
-   Ca+2           6.869e-003  3.539e-003    -2.163    -2.451    -0.288    -18.15
-   CaSO4          3.012e-003  3.031e-003    -2.521    -2.518     0.003      8.59
-   CaHSO4+        1.863e-008  1.565e-008    -7.730    -7.805    -0.076     (0)  
-   CaOH+          2.295e-009  1.928e-009    -8.639    -8.715    -0.076     (0)  
-H(0)         2.533e-032
-   H2             1.266e-032  1.274e-032   -31.897   -31.895     0.003     28.58
-O(0)         3.359e-015
-   O2             1.680e-015  1.690e-015   -14.775   -14.772     0.003     32.99
-S(-2)        0.000e+000
-   HS-            0.000e+000  0.000e+000   -95.813   -95.892    -0.078     21.03
-   H2S            0.000e+000  0.000e+000   -95.855   -95.853     0.003     37.28
-   S-2            0.000e+000  0.000e+000  -100.727  -101.020    -0.293     (0)  
-S(6)         9.882e-003
-   SO4-2          6.869e-003  3.493e-003    -2.163    -2.457    -0.294     15.05
-   CaSO4          3.012e-003  3.031e-003    -2.521    -2.518     0.003      8.59
-   HSO4-          4.377e-007  3.678e-007    -6.359    -6.434    -0.076     41.53
-   CaHSO4+        1.863e-008  1.565e-008    -7.730    -7.805    -0.076     (0)  
-
-------------------------------Saturation indices-------------------------------
-
-	Phase               SI   log IAP   log K(348 K,   1 atm)
-
-	Anhydrite         0.00     -4.91   -4.91  CaSO4
-	Gypsum           -0.19     -4.91   -4.72  CaSO4:2H2O
-	H2(g)           -28.76    -31.89   -3.13  H2
-	H2O(g)           -0.42     -0.00    0.42  H2O
-	H2S(g)          -94.48   -102.41   -7.93  H2S
-	O2(g)           -11.67    -14.77   -3.10  O2
-	Sulfur          -71.18    -67.29    3.88  S
-
-
-------------------
-End of simulation.
-------------------
-
-------------------------------------
-Reading input data for simulation 2.
-------------------------------------
-
--------------------------------
-End of Run after 0.694 Seconds.
--------------------------------
-
diff --git a/examples_pc/ex2.sel b/examples_pc/ex2.sel
deleted file mode 100644
index 6e0ee831..00000000
--- a/examples_pc/ex2.sel
+++ /dev/null
@@ -1,53 +0,0 @@
-         sim	       state	        soln	      dist_x	        time	        step	          pH	          pe	        temp	si_anhydrite	   si_gypsum	
-           1	      i_soln	           1	         -99	         -99	         -99	           7	           4	      25.000	   -999.9990	   -999.9990	
-           1	       react	           1	         -99	           0	           1	     7.06615	     10.7445	      25.000	     -0.3030	      0.0000	
-           1	       react	           1	         -99	           0	           2	     7.05248	     10.6757	      26.000	     -0.2923	      0.0000	
-           1	       react	           1	         -99	           0	           3	     7.03891	     10.6072	      27.000	     -0.2815	      0.0000	
-           1	       react	           1	         -99	           0	           4	     7.02545	     10.5399	      28.000	     -0.2709	      0.0000	
-           1	       react	           1	         -99	           0	           5	      7.0121	     10.4711	      29.000	     -0.2602	      0.0000	
-           1	       react	           1	         -99	           0	           6	     6.99887	     10.4041	      30.000	     -0.2496	      0.0000	
-           1	       react	           1	         -99	           0	           7	     6.98575	     10.3372	      31.000	     -0.2391	      0.0000	
-           1	       react	           1	         -99	           0	           8	     6.97276	     10.2716	      32.000	     -0.2286	      0.0000	
-           1	       react	           1	         -99	           0	           9	     6.95989	     10.2057	      33.000	     -0.2181	      0.0000	
-           1	       react	           1	         -99	           0	          10	     6.94715	     10.1395	      34.000	     -0.2076	      0.0000	
-           1	       react	           1	         -99	           0	          11	     6.93455	    -2.37498	      35.000	     -0.1972	      0.0000	
-           1	       react	           1	         -99	           0	          12	     6.92207	     10.0097	      36.000	     -0.1868	      0.0000	
-           1	       react	           1	         -99	           0	          13	     6.90973	     9.97671	      37.000	     -0.1765	      0.0000	
-           1	       react	           1	         -99	           0	          14	     6.89753	     9.88097	      38.000	     -0.1662	      0.0000	
-           1	       react	           1	         -99	           0	          15	     6.88547	     9.81716	      39.000	     -0.1559	      0.0000	
-           1	       react	           1	         -99	           0	          16	     6.87354	     9.75364	      40.000	     -0.1457	      0.0000	
-           1	       react	           1	         -99	           0	          17	     6.86176	     9.69064	      41.000	     -0.1355	      0.0000	
-           1	       react	           1	         -99	           0	          18	     6.85012	      9.6285	      42.000	     -0.1254	      0.0000	
-           1	       react	           1	         -99	           0	          19	     6.83862	     9.56563	      43.000	     -0.1152	      0.0000	
-           1	       react	           1	         -99	           0	          20	     6.82726	     9.50396	      44.000	     -0.1052	      0.0000	
-           1	       react	           1	         -99	           0	          21	     6.81604	      9.4425	      45.000	     -0.0951	      0.0000	
-           1	       react	           1	         -99	           0	          22	     6.80497	     9.38156	      46.000	     -0.0851	      0.0000	
-           1	       react	           1	         -99	           0	          23	     6.79404	     9.31794	      47.000	     -0.0751	      0.0000	
-           1	       react	           1	         -99	           0	          24	     6.78325	     9.25824	      48.000	     -0.0651	      0.0000	
-           1	       react	           1	         -99	           0	          25	     6.77261	     9.22701	      49.000	     -0.0552	      0.0000	
-           1	       react	           1	         -99	           0	          26	     6.76211	     9.13633	      50.000	     -0.0453	      0.0000	
-           1	       react	           1	         -99	           0	          27	     6.75175	      9.0763	      51.000	     -0.0355	      0.0000	
-           1	       react	           1	         -99	           0	          28	     6.74153	     9.01851	      52.000	     -0.0257	      0.0000	
-           1	       react	           1	         -99	           0	          29	     6.73146	     8.95914	      53.000	     -0.0159	      0.0000	
-           1	       react	           1	         -99	           0	          30	     6.72153	    -1.62782	      54.000	     -0.0061	      0.0000	
-           1	       react	           1	         -99	           0	          31	     6.71125	     8.78989	      55.000	      0.0000	     -0.0036	
-           1	       react	           1	         -99	           0	          32	     6.70039	     8.79381	      56.000	      0.0000	     -0.0133	
-           1	       react	           1	         -99	           0	          33	     6.68965	     8.71903	      57.000	      0.0000	     -0.0229	
-           1	       react	           1	         -99	           0	          34	     6.67903	     8.66211	      58.000	      0.0000	     -0.0325	
-           1	       react	           1	         -99	           0	          35	     6.66853	     8.60569	      59.000	      0.0000	     -0.0421	
-           1	       react	           1	         -99	           0	          36	     6.65815	     8.54994	      60.000	      0.0000	     -0.0517	
-           1	       react	           1	         -99	           0	          37	     6.64789	     8.49391	      61.000	      0.0000	     -0.0612	
-           1	       react	           1	         -99	           0	          38	     6.63774	     8.43798	      62.000	      0.0000	     -0.0707	
-           1	       react	           1	         -99	           0	          39	     6.62771	     8.38274	      63.000	      0.0000	     -0.0802	
-           1	       react	           1	         -99	           0	          40	      6.6178	      8.3275	      64.000	      0.0000	     -0.0896	
-           1	       react	           1	         -99	           0	          41	       6.608	       8.273	      65.000	      0.0000	     -0.0990	
-           1	       react	           1	         -99	           0	          42	     6.59833	     8.21862	      66.000	      0.0000	     -0.1084	
-           1	       react	           1	         -99	           0	          43	     6.58876	     8.16388	      67.000	      0.0000	     -0.1177	
-           1	       react	           1	         -99	           0	          44	     6.57931	     8.10967	      68.000	      0.0000	     -0.1270	
-           1	       react	           1	         -99	           0	          45	     6.56998	     8.05673	      69.000	      0.0000	     -0.1363	
-           1	       react	           1	         -99	           0	          46	     6.56075	     8.00303	      70.000	      0.0000	     -0.1456	
-           1	       react	           1	         -99	           0	          47	     6.55165	     7.94821	      71.000	      0.0000	     -0.1548	
-           1	       react	           1	         -99	           0	          48	     6.54265	     7.89515	      72.000	      0.0000	     -0.1640	
-           1	       react	           1	         -99	           0	          49	     6.53376	      7.8425	      73.000	      0.0000	     -0.1732	
-           1	       react	           1	         -99	           0	          50	     6.52499	     7.82056	      74.000	      0.0000	     -0.1823	
-           1	       react	           1	         -99	           0	          51	     6.51633	     7.76344	      75.000	      0.0000	     -0.1914	
diff --git a/examples_pc/ex20a.out b/examples_pc/ex20a.out
deleted file mode 100644
index 3ae2f3e5..00000000
--- a/examples_pc/ex20a.out
+++ /dev/null
@@ -1,452 +0,0 @@
-   Input file: ..\examples\ex20a
-  Output file: ex20a.out
-Database file: ..\database\iso.dat
-
-------------------
-Reading data base.
-------------------
-
-	SOLUTION_MASTER_SPECIES
-	SOLUTION_SPECIES
-	PHASES
-	EXCHANGE_MASTER_SPECIES
-	EXCHANGE_SPECIES
-	SURFACE_MASTER_SPECIES
-	SURFACE_SPECIES
-	SOLUTION_MASTER_SPECIES
-	ISOTOPES
-	ISOTOPE_RATIOS
-	ISOTOPE_ALPHAS
-	NAMED_EXPRESSIONS
-	CALCULATE_VALUES
-	CALCULATE_VALUES
-	SOLUTION_SPECIES
-	PHASES
-------------------------------------
-Reading input data for simulation 1.
-------------------------------------
-
-	TITLE Example 20A.--Calculate carbonate solid solution
-	PRINT
-		censor_species        1e-006
-	SOLUTION 1 # water to find composition of marine carbonate
-		pH      8.2
-		Na	1       charge
-		Ca	10      Calcite        0
-		C	2	
-		[13C]	0       # permil
-		[14C]	0       # pmc
-		D	0       # permil
-		[18O]	0       # permil
-	END
------
-TITLE
------
-
- Example 20A.--Calculate carbonate solid solution
-
--------------------------------------------
-Beginning of initial solution calculations.
--------------------------------------------
-
-Initial solution 1.	
-
------------------------------------Isotopes------------------------------------
-
-   Isotope	    Molality	       Moles	       Ratio	       Units
-
-         H	1.10997e+002	1.10997e+002
-         D	1.72889e-002	1.72889e-002	0.00000e+000	      permil
-         T	0.00000e+000	0.00000e+000	0.00000e+000	          TU
-
-         C	1.97789e-003	1.97789e-003
-     [13C]	2.21132e-005	2.21132e-005	0.00000e+000	      permil
-     [14C]	0.00000e+000	0.00000e+000	0.00000e+000	         pmc
-
-         O	5.54011e+001	5.54011e+001
-     [18O]	1.11090e-001	1.11090e-001	0.00000e+000	      permil
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	C                2.000e-003  2.000e-003
-	Ca               3.091e-004  3.091e-004  Equilibrium with Calcite
-	Na               1.380e-003  1.380e-003  Charge balance
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   8.200    
-                                       pe  =   4.000    
-                        Activity of water  =   1.000
-                           Ionic strength  =  2.294e-003
-                       Mass of water (kg)  =  1.000e+000
-                 Total alkalinity (eq/kg)  =  1.998e-003
-                       Total CO2 (mol/kg)  =  2.000e-003
-                      Temperature (deg C)  =  25.00
-                  Electrical balance (eq)  =  1.667e-013
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
-                               Iterations  =   8
-                                  Total H  = 1.109971e+002
-                                  Total O  = 5.540110e+001
-
-----------------------------Distribution of species----------------------------
-
-                                               Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
-
-   OH-            1.673e-006  1.586e-006    -5.776    -5.800    -0.023     (0)  
-   H3O+           6.628e-009  6.310e-009    -8.179    -8.200    -0.021     (0)  
-   H2O            5.551e+001  9.999e-001     1.744    -0.000     0.000     18.07
-C(-4)        0.000e+000
-   CH4            0.000e+000  0.000e+000   -77.792   -77.792     0.000     (0)  
-C(4)         2.000e-003
-   HCO3-          1.944e-003  1.844e-003    -2.711    -2.734    -0.023     (0)  
-   CO2            2.615e-005  2.616e-005    -4.583    -4.582     0.000     (0)  
-   CO3-2          1.693e-005  1.371e-005    -4.771    -4.863    -0.092     (0)  
-   CaHCO3+        5.989e-006  5.687e-006    -5.223    -5.245    -0.023     (0)  
-   CaCO3          5.562e-006  5.565e-006    -5.255    -5.255     0.000     (0)  
-   NaHCO3         1.355e-006  1.356e-006    -5.868    -5.868     0.000     (0)  
-   NaCO3-         3.519e-007  3.338e-007    -6.454    -6.477    -0.023     (0)  
-Ca           3.091e-004
-   Ca+2           2.975e-004  2.417e-004    -3.527    -3.617    -0.090     (0)  
-   CaHCO3+        5.989e-006  5.687e-006    -5.223    -5.245    -0.023     (0)  
-   CaCO3          5.562e-006  5.565e-006    -5.255    -5.255     0.000     (0)  
-H(0)         5.634e-028
-   H2             2.817e-028  2.819e-028   -27.550   -27.550     0.000     (0)  
-Na           1.380e-003
-   Na+            1.379e-003  1.308e-003    -2.861    -2.883    -0.023     (0)  
-   NaHCO3         1.355e-006  1.356e-006    -5.868    -5.868     0.000     (0)  
-   NaCO3-         3.519e-007  3.338e-007    -6.454    -6.477    -0.023     (0)  
-O(0)         1.049e-037
-   O2             5.243e-038  5.246e-038   -37.280   -37.280     0.000     (0)  
-
-------------------------------Saturation indices-------------------------------
-
-	Phase               SI   log IAP   log K(298 K,   1 atm)
-
-	Calcite          -0.00     -8.48   -8.48  CaCO3
-	CH4(g)          -74.93    -77.79   -2.86  CH4
-	CO2(g)           -3.11     -4.58   -1.47  CO2
-	H2(g)           -24.40    -27.55   -3.15  H2
-	H2O(g)           -1.51     -0.00    1.51  H2O
-	O2(g)           -34.39    -37.28   -2.89  O2
-
-
-------------------
-End of simulation.
-------------------
-
-------------------------------------
-Reading input data for simulation 2.
-------------------------------------
-
-	SOLID_SOLUTION 1 No [14C]
-	Calcite 
-		component	Calcite                 0
-		component	CaCO2[18O](s)           0
-		component	CaCO[18O]2(s)           0
-		component	CaC[18O]3(s)            0
-		component 	Ca[13C]O3(s)            0
-		component	Ca[13C]O2[18O](s)       0
-		component	Ca[13C]O[18O]2(s)       0
-		component	Ca[13C][18O]3(s)        0
-	END 	
-------------------
-End of simulation.
-------------------
-
-------------------------------------
-Reading input data for simulation 3.
-------------------------------------
-
-	RUN_CELLS
-		-cells 1
-	USER_PRINT
-	start
-		10 PRINT pad("Component", 20), "Mole fraction"
-		20 t = LIST_S_S("Calcite", count, name$, moles)
-		30 for i = 1 to count
-		40   PRINT pad(name$(i),20), moles(i)/t
-		50 next i
-	end
-	END	
---------------------------
-Beginning of run as cells.
---------------------------
-
------------------------------------------
-Beginning of batch-reaction calculations.
------------------------------------------
-
-Reaction step 1.
-
-Using solution 1.	
-Using solid solution assemblage 1.	No [14C]
-
-----------------------------------User print-----------------------------------
-
-Component            Mole fraction 
-Calcite               9.8283e-001 
-Ca[13C]O3(s)          1.1011e-002 
-CaCO2[18O](s)         6.0825e-003 
-Ca[13C]O2[18O](s)     6.8147e-005 
-CaCO[18O]2(s)         1.2548e-005 
-Ca[13C]O[18O]2(s)     1.4058e-007 
-CaC[18O]3(s)          8.6284e-009 
-Ca[13C][18O]3(s)      9.6671e-011 
-
---------------------------------Solid solutions--------------------------------
-
-
-Solid solution                Component        Moles  Delta moles   Mole fract
-
-Calcite                                    2.54e-007
-                                Calcite    2.49e-007    2.49e-007    9.83e-001
-                          CaCO2[18O](s)    1.54e-009    1.54e-009    6.08e-003
-                          CaCO[18O]2(s)    3.18e-012    3.18e-012    1.25e-005
-                           CaC[18O]3(s)    2.19e-015    2.19e-015    8.63e-009
-                           Ca[13C]O3(s)    2.79e-009    2.79e-009    1.10e-002
-                      Ca[13C]O2[18O](s)    1.73e-011    1.73e-011    6.81e-005
-                      Ca[13C]O[18O]2(s)    3.56e-014    3.56e-014    1.41e-007
-                       Ca[13C][18O]3(s)    2.45e-017    2.45e-017    9.67e-011
-
---------------------------------Isotope Ratios---------------------------------
-
-            Isotope Ratio	       Ratio	    Input Units
-
-     R(D)                	1.55760e-004	    2.2204e-013  permil    
-     R(18O)              	2.00520e-003	   -3.9446e-007  permil    
-     R(13C)              	1.11802e-002	    -0.00026756  permil    
-     R(D) H2O(l)         	1.55760e-004	     1.138e-005  permil    
-     R(18O) H2O(l)       	2.00520e-003	   -3.9132e-005  permil    
-     R(D) OH-            	3.70888e-005	        -761.88  permil    
-     R(18O) OH-          	1.93086e-003	        -37.072  permil    
-     R(D) H3O+           	1.62250e-004	         41.665  permil    
-     R(18O) H3O+         	2.05157e-003	         23.123  permil    
-     R(D) H2(aq)         	1.55760e-004	     1.138e-005  permil    
-     R(13C) CO2(aq)      	1.10852e-002	        -8.4965  permil    
-     R(18O) CO2(aq)      	2.08959e-003	         42.084  permil    
-     R(D) HCO3-          	1.55760e-004	    1.1383e-005  permil    
-     R(18O) HCO3-        	2.00520e-003	   -3.9132e-005  permil    
-     R(13C) HCO3-        	1.11816e-002	        0.12942  permil    
-     R(18O) CO3-2        	2.00520e-003	   -3.9134e-005  permil    
-     R(13C) CO3-2        	1.11656e-002	        -1.3058  permil    
-     R(D) CH4(aq)        	1.55760e-004	    1.1377e-005  permil    
-     R(13C) CH4(aq)      	1.10852e-002	        -8.4965  permil    
-     R(18O) Calcite      	2.06293e-003	          28.79  permil    
-     R(13C) Calcite      	1.12038e-002	         2.1103  permil    
-
---------------------------------Isotope Alphas---------------------------------
-
-                                                              1000ln(Alpha)
-                                                         ----------------------
-     Isotope Ratio                   Solution alpha      Solution        25.0 C
-
-Alpha D OH-/H2O(l)                          0.23812         -1435         -1435
-Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
-Alpha D H3O+/H2O(l)                          1.0417         40.82         40.82
-Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
-Alpha D H2(aq)/H2O(l)                             1  -7.4385e-012             0
-Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha D HCO3-/H2O(l)                              1    2.254e-009             0
-Alpha 18O HCO3-/H2O(l)                            1  -2.1094e-012             0
-Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
-Alpha 18O CO3-2/H2O(l)                            1  -1.5682e-009             0
-Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
-Alpha D CH4(aq)/H2O(l)                            1  -3.7309e-009             0
-Alpha 13C CH4(aq)/CO2(aq)                         1  -7.9936e-012             0
-Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
-Alpha 13C Calcite/CO2(aq)                    1.0107        10.641        10.641
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	C                1.984e-003  1.978e-003
-	Ca               3.098e-004  3.088e-004
-	D                1.734e-002  1.729e-002
-	Na               1.385e-003  1.380e-003
-	[13C]            2.218e-005  2.211e-005
-	[18O]            1.114e-001  1.111e-001
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   8.199      Charge balance
-                                       pe  =  -2.404      Adjusted to redox equilibrium
-                        Activity of water  =   0.998
-                           Ionic strength  =  2.301e-003
-                       Mass of water (kg)  =  9.968e-001
-                 Total alkalinity (eq/kg)  =  2.004e-003
-                       Total CO2 (mol/kg)  =  1.984e-003
-                      Temperature (deg C)  =  25.00
-                  Electrical balance (eq)  =  1.667e-013
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
-                               Iterations  =  34
-                                  Total H  = 1.109971e+002
-                                  Total O  = 5.540110e+001
-
-----------------------------Distribution of species----------------------------
-
-                                               Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
-
-   OH-            1.661e-006  1.575e-006    -5.780    -5.803    -0.023     (0)  
-   H3O+           6.648e-009  6.328e-009    -8.177    -8.199    -0.021     (0)  
-   H2O            5.556e+001  9.977e-001     1.745    -0.001     0.000     18.07
-C(-4)        2.841e-027
-   CH4            2.839e-027  2.841e-027   -26.547   -26.547     0.000     (0)  
-   CH3D           1.769e-030  1.770e-030   -29.752   -29.752     0.000     (0)  
-C(4)         1.984e-003
-   HCO3-          1.916e-003  1.817e-003    -2.718    -2.741    -0.023     (0)  
-   CO2            2.597e-005  2.598e-005    -4.586    -4.585     0.000     (0)  
-   CO3-2          1.661e-005  1.344e-005    -4.780    -4.872    -0.092     (0)  
-   CaHCO3+        5.917e-006  5.618e-006    -5.228    -5.250    -0.023     (0)  
-   CaCO3          5.466e-006  5.469e-006    -5.262    -5.262     0.000     (0)  
-   HCO[18O]O-     3.842e-006  3.644e-006    -5.415    -5.438    -0.023     (0)  
-   HC[18O]O2-     3.842e-006  3.644e-006    -5.415    -5.438    -0.023     (0)  
-   HCO2[18O]-     3.842e-006  3.644e-006    -5.415    -5.438    -0.023     (0)  
-   NaHCO3         1.340e-006  1.341e-006    -5.873    -5.873     0.000     (0)  
-   NaCO3-         3.463e-007  3.284e-007    -6.461    -6.484    -0.023     (0)  
-   DCO3-          2.985e-007  2.831e-007    -6.525    -6.548    -0.023     (0)  
-   CO[18O]        1.085e-007  1.086e-007    -6.964    -6.964     0.000     (0)  
-   CO2[18O]-2     9.993e-008  8.086e-008    -7.000    -7.092    -0.092     (0)  
-   CaCO2[18O]     3.288e-008  3.290e-008    -7.483    -7.483     0.000     (0)  
-   CaHCO2[18O]+   1.186e-008  1.126e-008    -7.926    -7.948    -0.023     (0)  
-   CaHC[18O]O2+   1.186e-008  1.126e-008    -7.926    -7.948    -0.023     (0)  
-   CaHCO[18O]O+   1.186e-008  1.126e-008    -7.926    -7.948    -0.023     (0)  
-   HCO[18O]2-     7.705e-009  7.307e-009    -8.113    -8.136    -0.023     (0)  
-   HC[18O]2O-     7.705e-009  7.307e-009    -8.113    -8.136    -0.023     (0)  
-   HC[18O]O[18O]-  7.705e-009  7.307e-009    -8.113    -8.136    -0.023     (0)  
-   NaHC[18O]O2    2.687e-009  2.689e-009    -8.571    -8.570     0.000     (0)  
-   NaHCO2[18O]    2.687e-009  2.689e-009    -8.571    -8.570     0.000     (0)  
-   NaHCO[18O]O    2.687e-009  2.689e-009    -8.571    -8.570     0.000     (0)  
-   NaCO2[18O]-    2.083e-009  1.976e-009    -8.681    -8.704    -0.023     (0)  
-Ca           3.098e-004
-   Ca+2           2.982e-004  2.422e-004    -3.525    -3.616    -0.090     (0)  
-   CaHCO3+        5.917e-006  5.618e-006    -5.228    -5.250    -0.023     (0)  
-   CaCO3          5.466e-006  5.469e-006    -5.262    -5.262     0.000     (0)  
-   CaH[13C]O3+    6.616e-008  6.281e-008    -7.179    -7.202    -0.023     (0)  
-   Ca[13C]O3      6.104e-008  6.107e-008    -7.214    -7.214     0.000     (0)  
-   CaCO2[18O]     3.288e-008  3.290e-008    -7.483    -7.483     0.000     (0)  
-   CaHCO2[18O]+   1.186e-008  1.126e-008    -7.926    -7.948    -0.023     (0)  
-   CaHC[18O]O2+   1.186e-008  1.126e-008    -7.926    -7.948    -0.023     (0)  
-   CaHCO[18O]O+   1.186e-008  1.126e-008    -7.926    -7.948    -0.023     (0)  
-   CaDCO3+        9.216e-010  8.750e-010    -9.035    -9.058    -0.023     (0)  
-   Ca[13C]O2[18O]  3.672e-010  3.674e-010    -9.435    -9.435     0.000     (0)  
-D(0)         5.688e-019
-   HD             5.687e-019  5.690e-019   -18.245   -18.245     0.000     (0)  
-   D2             4.429e-023  4.431e-023   -22.354   -22.353     0.000     (0)  
-D(1)         1.734e-002
-   HDO            1.731e-002  3.108e-004    -1.762    -3.507    -1.746     (0)  
-   HD[18O]        3.470e-005  6.233e-007    -4.460    -6.205    -1.746     (0)  
-   D2O            1.348e-006  2.421e-008    -5.870    -7.616    -1.746     (0)  
-   DCO3-          2.985e-007  2.831e-007    -6.525    -6.548    -0.023     (0)  
-H(0)         3.652e-015
-   H2             1.826e-015  1.827e-015   -14.739   -14.738     0.000     (0)  
-   HD             5.687e-019  5.690e-019   -18.245   -18.245     0.000     (0)  
-Na           1.385e-003
-   Na+            1.383e-003  1.312e-003    -2.859    -2.882    -0.023     (0)  
-   NaHCO3         1.340e-006  1.341e-006    -5.873    -5.873     0.000     (0)  
-   NaCO3-         3.463e-007  3.284e-007    -6.461    -6.484    -0.023     (0)  
-   NaH[13C]O3     1.499e-008  1.499e-008    -7.824    -7.824     0.000     (0)  
-   Na[13C]O3-     3.866e-009  3.667e-009    -8.413    -8.436    -0.023     (0)  
-   NaHCO2[18O]    2.687e-009  2.689e-009    -8.571    -8.570     0.000     (0)  
-   NaHCO[18O]O    2.687e-009  2.689e-009    -8.571    -8.570     0.000     (0)  
-   NaHC[18O]O2    2.687e-009  2.689e-009    -8.571    -8.570     0.000     (0)  
-   NaCO2[18O]-    2.083e-009  1.976e-009    -8.681    -8.704    -0.023     (0)  
-O(0)         0.000e+000
-   O2             0.000e+000  0.000e+000   -62.905   -62.905     0.000     (0)  
-   O[18O]         0.000e+000  0.000e+000   -65.302   -65.302     0.000     (0)  
-[13C](-4)    3.149e-029
-   [13C]H4        3.147e-029  3.149e-029   -28.502   -28.502     0.000     (0)  
-   [13C]H3D       1.961e-032  1.962e-032   -31.708   -31.707     0.000     (0)  
-[13C](4)     2.218e-005
-   H[13C]O3-      2.143e-005  2.032e-005    -4.669    -4.692    -0.023     (0)  
-   [13C]O2        2.878e-007  2.880e-007    -6.541    -6.541     0.000     (0)  
-   [13C]O3-2      1.855e-007  1.501e-007    -6.732    -6.824    -0.092     (0)  
-   CaH[13C]O3+    6.616e-008  6.281e-008    -7.179    -7.202    -0.023     (0)  
-   Ca[13C]O3      6.104e-008  6.107e-008    -7.214    -7.214     0.000     (0)  
-   H[13C]O2[18O]-  4.296e-008  4.075e-008    -7.367    -7.390    -0.023     (0)  
-   H[13C][18O]O2-  4.296e-008  4.075e-008    -7.367    -7.390    -0.023     (0)  
-   H[13C]O[18O]O-  4.296e-008  4.075e-008    -7.367    -7.390    -0.023     (0)  
-   NaH[13C]O3     1.499e-008  1.499e-008    -7.824    -7.824     0.000     (0)  
-   Na[13C]O3-     3.866e-009  3.667e-009    -8.413    -8.436    -0.023     (0)  
-   D[13C]O3-      3.337e-009  3.165e-009    -8.477    -8.500    -0.023     (0)  
-   [13C]O[18O]    1.203e-009  1.204e-009    -8.920    -8.920     0.000     (0)  
-   [13C]O2[18O]-2  1.116e-009  9.028e-010    -8.952    -9.044    -0.092     (0)  
-   Ca[13C]O2[18O]  3.672e-010  3.674e-010    -9.435    -9.435     0.000     (0)  
-   CaH[13C][18O]O2+  1.327e-010  1.260e-010    -9.877    -9.900    -0.023     (0)  
-   CaH[13C]O[18O]O+  1.327e-010  1.260e-010    -9.877    -9.900    -0.023     (0)  
-   CaH[13C]O2[18O]+  1.327e-010  1.260e-010    -9.877    -9.900    -0.023     (0)  
-   H[13C][18O]2O-  8.615e-011  8.171e-011   -10.065   -10.088    -0.023     (0)  
-   H[13C][18O]O[18O]-  8.615e-011  8.171e-011   -10.065   -10.088    -0.023     (0)  
-   H[13C]O[18O]2-  8.615e-011  8.171e-011   -10.065   -10.088    -0.023     (0)  
-   NaH[13C]O2[18O]  3.005e-011  3.007e-011   -10.522   -10.522     0.000     (0)  
-   NaH[13C]O[18O]O  3.005e-011  3.007e-011   -10.522   -10.522     0.000     (0)  
-   NaH[13C][18O]O2  3.005e-011  3.007e-011   -10.522   -10.522     0.000     (0)  
-   Na[13C]O2[18O]-  2.326e-011  2.206e-011   -10.633   -10.656    -0.023     (0)  
-[18O](-2)    1.114e-001
-   H2[18O]        1.114e-001  2.001e-003    -0.953    -2.699    -1.746     (0)  
-   HD[18O]        3.470e-005  6.233e-007    -4.460    -6.205    -1.746     (0)  
-   HCO2[18O]-     3.842e-006  3.644e-006    -5.415    -5.438    -0.023     (0)  
-   HC[18O]O2-     3.842e-006  3.644e-006    -5.415    -5.438    -0.023     (0)  
-   HCO[18O]O-     3.842e-006  3.644e-006    -5.415    -5.438    -0.023     (0)  
-[18O](0)     0.000e+000
-   O[18O]         0.000e+000  0.000e+000   -65.302   -65.302     0.000     (0)  
-   [18O]2         0.000e+000  0.000e+000   -68.301   -68.301     0.000     (0)  
-
-------------------------------Saturation indices-------------------------------
-
-	Phase               SI   log IAP   log K(298 K,   1 atm)
-
-	[13C][18O]2(g)  -10.43    -11.94   -1.50  [13C][18O]2
-	[13C]D4(g)      -40.87    -43.73   -2.86  [13C]D4
-	[13C]H2D2(g)    -32.48    -36.12   -3.64  [13C]H2D2
-	[13C]H3D(g)     -28.85    -32.31   -3.46  [13C]H3D
-	[13C]H4(g)      -25.64    -28.50   -2.86  [13C]H4
-	[13C]HD3(g)     -36.46    -39.92   -3.46  [13C]HD3
-	[13C]O2(g)       -5.07     -6.54   -1.47  [13C]O2
-	[13C]O[18O](g)   -7.45     -9.24   -1.79  [13C]O[18O]
-	[18O]2(g)       -66.01    -68.30   -2.29  [18O]2
-	C[18O]2(g)       -8.48     -9.98   -1.50  C[18O]2
-	Ca[13C][18O]3(s) -10.01     -1.86    8.16  Ca[13C][18O]3
-	Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
-	Ca[13C]O3(s)     -1.96      6.24    8.20  Ca[13C]O3
-	Ca[13C]O[18O]2(s)  -6.85      0.84    7.69  Ca[13C]O[18O]2
-	CaC[18O]3(s)     -8.06      0.10    8.16  CaC[18O]3
-	CaCO2[18O](s)    -2.22      5.50    7.71  CaCO2[18O]
-	CaCO[18O]2(s)    -4.90      2.80    7.70  CaCO[18O]2
-	Calcite          -0.01     -8.49   -8.48  CaCO3
-	CD4(g)          -38.92    -41.78   -2.86  CD4
-	CH2D2(g)        -30.52    -34.16   -3.64  CH2D2
-	CH3D(g)         -26.89    -30.35   -3.46  CH3D
-	CH4(g)          -23.69    -26.55   -2.86  CH4
-	CHD3(g)         -34.51    -37.97   -3.46  CHD3
-	CO2(g)           -3.12     -4.59   -1.47  CO2
-	CO[18O](g)       -5.50     -7.28   -1.79  CO[18O]
-	D2(g)           -19.20    -22.35   -3.15  D2
-	D2[18O](g)      -11.89    -10.31    1.58  D2[18O]
-	D2O(g)           -9.19     -7.62    1.58  D2O
-	H2(g)           -11.59    -14.74   -3.15  H2
-	H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
-	H2O(g)           -1.51     -0.00    1.51  H2O
-	HD(g)           -15.09    -18.55   -3.45  HD
-	HD[18O](g)       -7.75     -6.51    1.25  HD[18O]
-	HDO(g)           -5.05     -3.81    1.24  HDO
-	O2(g)           -60.01    -62.91   -2.89  O2
-	O[18O](g)       -62.71    -65.60   -2.89  O[18O]
-
-
-------------------
-End of simulation.
-------------------
-
-------------------------------------
-Reading input data for simulation 4.
-------------------------------------
-
--------------------------------
-End of Run after 1.081 Seconds.
--------------------------------
-
diff --git a/examples_pc/ex20b.out b/examples_pc/ex20b.out
deleted file mode 100644
index 07654795..00000000
--- a/examples_pc/ex20b.out
+++ /dev/null
@@ -1,53202 +0,0 @@
-   Input file: ..\examples\ex20b
-  Output file: ex20b.out
-Database file: ..\database\iso.dat
-
-------------------
-Reading data base.
-------------------
-
-	SOLUTION_MASTER_SPECIES
-	SOLUTION_SPECIES
-	PHASES
-	EXCHANGE_MASTER_SPECIES
-	EXCHANGE_SPECIES
-	SURFACE_MASTER_SPECIES
-	SURFACE_SPECIES
-	SOLUTION_MASTER_SPECIES
-	ISOTOPES
-	ISOTOPE_RATIOS
-	ISOTOPE_ALPHAS
-	NAMED_EXPRESSIONS
-	CALCULATE_VALUES
-	CALCULATE_VALUES
-	SOLUTION_SPECIES
-	PHASES
-------------------------------------
-Reading input data for simulation 1.
-------------------------------------
-
-	TITLE Example 20B.--Isotope evolution.
-	PRINT
-		censor_species        1e-006
-	KNOBS
-		diagonal_scale
-		step_size 10
-		pe_step_size   5
-	SOLID_SOLUTION 1 With [14C]
-	Calcite 
-		component	Calcite                 0
-		component	CaCO2[18O](s)           0
-		component	CaCO[18O]2(s)           0
-		component	CaC[18O]3(s)            0
-		component 	Ca[13C]O3(s)            0
-		component	Ca[13C]O2[18O](s)       0
-		component	Ca[13C]O[18O]2(s)       0
-		component	Ca[13C][18O]3(s)        0
-		component 	Ca[14C]O3(s)            0
-		component	Ca[14C]O2[18O](s)       0
-		component	Ca[14C]O[18O]2(s)       0
-		component	Ca[14C][18O]3(s)        0
-	END
------
-TITLE
------
-
- Example 20B.--Isotope evolution.
-
-------------------
-End of simulation.
-------------------
-
-------------------------------------
-Reading input data for simulation 2.
-------------------------------------
-
-	REACTION 1
-		Calcite               9.8283e-001 
-		Ca[13C]O3(s)          1.1011e-002 
-		CaCO2[18O](s)         6.0825e-003 
-		Ca[13C]O2[18O](s)     6.8147e-005 
-		CaCO[18O]2(s)         1.2548e-005 
-		Ca[13C]O[18O]2(s)     1.4058e-007 
-		CaC[18O]3(s)          8.6284e-009 
-		Ca[13C][18O]3(s)      9.6671e-011 
-		0.0005 mole
-	END
-------------------
-End of simulation.
-------------------
-
-------------------------------------
-Reading input data for simulation 3.
-------------------------------------
-
-	USER_PRINT
-	10 PRINT "Calcite added: ", GET(0) * RXN
-	USER_GRAPH 1 Example 20
-	        -headings Open--Dissolved Open--Calcite
-	        -chart_title "Oxygen-18"
-	        -axis_titles "Marine calcite reacted, in moles" "Permil"
-	        -axis_scale x_axis 0 0.05 a a 
-	        -axis_scale y_axis -10 30 a a
-	   -start
-	10 PUT(GET(0) + 1, 0)   
-	20 PLOT_XY RXN*GET(0),ISO("R(18O)"), color=Red, line_w=2, symbol=None
-	30 PLOT_XY RXN*GET(0),ISO("R(18O)_Calcite"), color=Green, line_w=2, symbol=None
-	   -end
-	END
-------------------
-End of simulation.
-------------------
-
-------------------------------------
-Reading input data for simulation 4.
-------------------------------------
-
-	USER_GRAPH 2 Example 20
-	        -headings Open--Dissolved Open-Calcite
-	        -chart_title "Carbon-13"
-	        -axis_titles "Marine calcite reacted, in moles" "Permil"
-	        -axis_scale x_axis 0 0.05 a a 
-	        -axis_scale y_axis -25 5.0 a a
-	        -plot_tsv  ex20-c13.tsv
-	   -start
-	10 PLOT_XY RXN*GET(0),ISO("R(13C)"), color=Red, line_w=2, symbol=None
-	20 PLOT_XY RXN*GET(0),ISO("R(13C)_Calcite"), color=Green, line_w=2, symbol=None 
-	   -end
-	END
-------------------
-End of simulation.
-------------------
-
-------------------------------------
-Reading input data for simulation 5.
-------------------------------------
-
-	USER_GRAPH 3 Example 20
-	        -headings Open--Dissolved Open--Calcite
-	        -chart_title "Carbon-14"
-	        -axis_titles "Marine calcite reacted, in moles" "Percent modern carbon"
-	        -axis_scale x_axis 0 0.05 a a 
-	        -axis_scale y_axis 0 100 a a
-	        -plot_tsv  ex20-c14.tsv
-	   -start
-	10 PLOT_XY RXN*GET(0),ISO("R(14C)"), color=Red, line_w=2, symbol=None
-	20 PLOT_XY RXN*GET(0),ISO("R(14C)_Calcite"), color=Green, line_w=2, symbol=None 
-	   -end                                                                            
-	END
-------------------
-End of simulation.
-------------------
-
-------------------------------------
-Reading input data for simulation 6.
-------------------------------------
-
-	SOLUTION 1
-		pH	5  	charge
-		pe      10
-		C	2	CO2(g)  -1.0	
-		[13C]	-25	# permil
-		[14C]	100	# pmc
-		[18O]	-5	# permil
-	SELECTED_OUTPUT
-		reset false
-		file ex20_open
-	USER_PUNCH
-	start
-	10 FOR i = 1 to 100
-	20 PUNCH EOL$ + "USE solution 1"      
-	30 PUNCH EOL$ + "USE solid_solution 1"
-	40 PUNCH EOL$ + "USE reaction 1"      
-	50 PUNCH EOL$ + "SAVE solution 1"     
-	60 PUNCH EOL$ + "END"                 
-	70 NEXT i
-	end
-	END
--------------------------------------------
-Beginning of initial solution calculations.
--------------------------------------------
-
-Initial solution 1.	
-
-WARNING: USER_PUNCH: Headings count doesn't match number of calls to PUNCH.
-
-----------------------------------User print-----------------------------------
-
-Calcite added:             0 
-
------------------------------------Isotopes------------------------------------
-
-   Isotope	    Molality	       Moles	       Ratio	       Units
-
-         C	3.40658e-003	3.40658e-003
-     [13C]	3.71341e-005	3.71341e-005	-2.50000e+001	      permil
-     [14C]	4.04942e-015	4.04942e-015	1.00000e+002	         pmc
-
-         O	5.54026e+001	5.54026e+001
-     [18O]	1.10538e-001	1.10538e-001	-5.00000e+000	      permil
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	C                3.444e-003  3.444e-003  Equilibrium with CO2(g)
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   4.410      Charge balance
-                                       pe  =  10.000    
-                        Activity of water  =   1.000
-                           Ionic strength  =  3.919e-005
-                       Mass of water (kg)  =  1.000e+000
-                 Total alkalinity (eq/kg)  =  1.366e-018
-                       Total CO2 (mol/kg)  =  3.444e-003
-                      Temperature (deg C)  =  25.00
-                  Electrical balance (eq)  = -1.366e-018
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =   7
-                                  Total H  = 1.110126e+002
-                                  Total O  = 5.540264e+001
-
-----------------------------Distribution of species----------------------------
-
-                                               Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
-
-   H3O+           3.919e-005  3.891e-005    -4.407    -4.410    -0.003     (0)  
-   OH-            2.592e-010  2.573e-010    -9.586    -9.590    -0.003     (0)  
-   H2O            5.551e+001  9.999e-001     1.744    -0.000     0.000     18.07
-C(-4)        0.000e+000
-   CH4            0.000e+000  0.000e+000   -93.357   -93.357     0.000     (0)  
-C(4)         3.444e-003
-   CO2            3.405e-003  3.405e-003    -2.468    -2.468     0.000     (0)  
-   HCO3-          3.919e-005  3.890e-005    -4.407    -4.410    -0.003     (0)  
-H(0)         2.144e-032
-   H2             1.072e-032  1.072e-032   -31.970   -31.970     0.000     (0)  
-O(0)         7.256e-029
-   O2             3.628e-029  3.628e-029   -28.440   -28.440     0.000     (0)  
-
-------------------------------Saturation indices-------------------------------
-
-	Phase               SI   log IAP   log K(298 K,   1 atm)
-
-	CH4(g)          -90.50    -93.36   -2.86  CH4
-	CO2(g)           -1.00     -2.47   -1.47  CO2
-	H2(g)           -28.82    -31.97   -3.15  H2
-	H2O(g)           -1.51     -0.00    1.51  H2O
-	O2(g)           -25.55    -28.44   -2.89  O2
-
-
-------------------
-End of simulation.
-------------------
-
-------------------------------------
-Reading input data for simulation 7.
-------------------------------------
-
-	PRINT
-		selected_output false
-	END
-------------------
-End of simulation.
-------------------
-
-------------------------------------
-Reading input data for simulation 8.
-------------------------------------
-
-	USE solution 1	
-	USE solid_solution 1	
-	USE reaction 1	
-	SAVE solution 1	        
-	END	
------------------------------------------
-Beginning of batch-reaction calculations.
------------------------------------------
-
-Reaction step 1.
-
-Using solution 1.	
-Using solid solution assemblage 1.	With [14C]
-Using reaction 1.	
-
-Reaction 1.	
-
-	 5.000e-004 moles of the following reaction have been added:
-
-	                 Relative
-	Reactant            moles
-
-	CaCO2[18O](s)        0.00608
-	CaCO[18O]2(s)        0.00001
-	CaC[18O]3(s)         0.00000
-	Ca[13C]O2[18O](s)      0.00007
-	Ca[13C]O3(s)         0.01101
-	Ca[13C]O[18O]2(s)      0.00000
-	Ca[13C][18O]3(s)      0.00000
-	Calcite              0.98283
-
-	                 Relative
-	Element             moles
-	C                    0.98893
-	Ca                   1.00000
-	O                    2.99384
-	[13C]                0.01108
-	[18O]                0.00618
-
-----------------------------------User print-----------------------------------
-
-Calcite added:   5.0000e-004 
-
---------------------------------Solid solutions--------------------------------
-
-
-Solid solution                Component        Moles  Delta moles   Mole fract
-
-Calcite                                    0.00e+000
-                                Calcite    0.00e+000    0.00e+000    0.00e+000
-                          CaCO2[18O](s)    0.00e+000    0.00e+000    0.00e+000
-                          CaCO[18O]2(s)    0.00e+000    0.00e+000    0.00e+000
-                           CaC[18O]3(s)    0.00e+000    0.00e+000    0.00e+000
-                           Ca[13C]O3(s)    0.00e+000    0.00e+000    0.00e+000
-                      Ca[13C]O2[18O](s)    0.00e+000    0.00e+000    0.00e+000
-                      Ca[13C]O[18O]2(s)    0.00e+000    0.00e+000    0.00e+000
-                       Ca[13C][18O]3(s)    0.00e+000    0.00e+000    0.00e+000
-                           Ca[14C]O3(s)    0.00e+000    0.00e+000    0.00e+000
-                      Ca[14C]O2[18O](s)    0.00e+000    0.00e+000    0.00e+000
-                      Ca[14C]O[18O]2(s)    0.00e+000    0.00e+000    0.00e+000
-                       Ca[14C][18O]3(s)    0.00e+000    0.00e+000    0.00e+000
-
---------------------------------Isotope Ratios---------------------------------
-
-            Isotope Ratio	       Ratio	    Input Units
-
-     R(18O)              	1.99518e-003	        -4.9991  permil    
-     R(13C)              	1.09391e-002	        -21.569  permil    
-     R(14C)              	1.03804e-012	         88.277  pmc       
-     R(18O) H2O(l)       	1.99517e-003	        -5.0035  permil    
-     R(18O) OH-          	1.92120e-003	         -41.89  permil    
-     R(18O) H3O+         	2.04130e-003	         18.004  permil    
-     R(13C) CO2(aq)      	1.09149e-002	        -23.725  permil    
-     R(14C) CO2(aq)      	1.03345e-012	         87.887  pmc       
-     R(18O) CO2(aq)      	2.07913e-003	          36.87  permil    
-     R(18O) HCO3-        	1.99517e-003	        -5.0035  permil    
-     R(13C) HCO3-        	1.10099e-002	        -15.232  permil    
-     R(14C) HCO3-        	1.05151e-012	         89.423  pmc       
-     R(18O) CO3-2        	1.99517e-003	        -5.0035  permil    
-     R(13C) CO3-2        	1.09941e-002	        -16.645  permil    
-     R(14C) CO3-2        	1.04849e-012	         89.166  pmc       
-     R(13C) CH4(aq)      	1.09149e-002	        -23.725  permil    
-     R(14C) CH4(aq)      	1.03345e-012	         87.887  pmc       
-
---------------------------------Isotope Alphas---------------------------------
-
-                                                              1000ln(Alpha)
-                                                         ----------------------
-     Isotope Ratio                   Solution alpha      Solution        25.0 C
-
-Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
-Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
-Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1   3.1086e-012             0
-Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
-Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1   1.9633e-009             0
-Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
-Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
-Alpha 13C CH4(aq)/CO2(aq)                         1   3.1086e-012             0
-Alpha 14C CH4(aq)/CO2(aq)                         1   9.3259e-012             0
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	C                3.912e-003  3.901e-003
-	Ca               5.014e-004  5.000e-004
-	[13C]            4.280e-005  4.267e-005
-	[14C]            4.061e-015  4.049e-015
-	[18O]            1.109e-001  1.105e-001
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   5.863      Charge balance
-                                       pe  =   0.245      Adjusted to redox equilibrium
-                        Activity of water  =   0.998
-                           Ionic strength  =  1.495e-003
-                       Mass of water (kg)  =  9.971e-001
-                 Total alkalinity (eq/kg)  =  1.003e-003
-                       Total CO2 (mol/kg)  =  3.912e-003
-                      Temperature (deg C)  =  25.00
-                  Electrical balance (eq)  = -3.462e-016
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  19
-                                  Total H  = 1.110126e+002
-                                  Total O  = 5.540414e+001
-
-----------------------------Distribution of species----------------------------
-
-                                               Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
-
-   H3O+           1.426e-006  1.369e-006    -5.846    -5.863    -0.018     (0)  
-   OH-            7.606e-009  7.282e-009    -8.119    -8.138    -0.019     (0)  
-   H2O            5.556e+001  9.980e-001     1.745    -0.001     0.000     18.07
-C(-4)        9.958e-028
-   CH4            9.958e-028  9.961e-028   -27.002   -27.002     0.000     (0)  
-C(4)         3.912e-003
-   CO2            2.907e-003  2.908e-003    -2.537    -2.536     0.000     (0)  
-   HCO3-          9.821e-004  9.406e-004    -3.008    -3.027    -0.019     (0)  
-   CO[18O]        1.209e-005  1.209e-005    -4.918    -4.918     0.000     (0)  
-   CaHCO3+        5.241e-006  5.023e-006    -5.281    -5.299    -0.018     (0)  
-   HC[18O]O2-     1.959e-006  1.877e-006    -5.708    -5.727    -0.019     (0)  
-   HCO[18O]O-     1.959e-006  1.877e-006    -5.708    -5.727    -0.019     (0)  
-   HCO2[18O]-     1.959e-006  1.877e-006    -5.708    -5.727    -0.019     (0)  
-   CO3-2          3.822e-008  3.216e-008    -7.418    -7.493    -0.075     (0)  
-   CaCO3          2.260e-008  2.261e-008    -7.646    -7.646     0.000     (0)  
-   C[18O]2        1.257e-008  1.257e-008    -7.901    -7.901     0.000     (0)  
-   CaHCO2[18O]+   1.046e-008  1.002e-008    -7.981    -7.999    -0.018     (0)  
-   CaHC[18O]O2+   1.046e-008  1.002e-008    -7.981    -7.999    -0.018     (0)  
-   CaHCO[18O]O+   1.046e-008  1.002e-008    -7.981    -7.999    -0.018     (0)  
-Ca           5.014e-004
-   Ca+2           4.961e-004  4.184e-004    -3.304    -3.378    -0.074     (0)  
-   CaHCO3+        5.241e-006  5.023e-006    -5.281    -5.299    -0.018     (0)  
-   CaH[13C]O3+    5.770e-008  5.530e-008    -7.239    -7.257    -0.018     (0)  
-   CaCO3          2.260e-008  2.261e-008    -7.646    -7.646     0.000     (0)  
-   CaHCO2[18O]+   1.046e-008  1.002e-008    -7.981    -7.999    -0.018     (0)  
-   CaHC[18O]O2+   1.046e-008  1.002e-008    -7.981    -7.999    -0.018     (0)  
-   CaHCO[18O]O+   1.046e-008  1.002e-008    -7.981    -7.999    -0.018     (0)  
-H(0)         8.641e-016
-   H2             4.321e-016  4.322e-016   -15.364   -15.364     0.000     (0)  
-O(0)         0.000e+000
-   O2             0.000e+000  0.000e+000   -61.653   -61.653     0.000     (0)  
-   O[18O]         0.000e+000  0.000e+000   -64.052   -64.052     0.000     (0)  
-[13C](-4)    1.087e-029
-   [13C]H4        1.087e-029  1.087e-029   -28.964   -28.964     0.000     (0)  
-[13C](4)     4.280e-005
-   [13C]O2        3.173e-005  3.174e-005    -4.499    -4.498     0.000     (0)  
-   H[13C]O3-      1.081e-005  1.036e-005    -4.966    -4.985    -0.019     (0)  
-   [13C]O[18O]    1.319e-007  1.320e-007    -6.880    -6.879     0.000     (0)  
-   CaH[13C]O3+    5.770e-008  5.530e-008    -7.239    -7.257    -0.018     (0)  
-   H[13C]O[18O]O-  2.157e-008  2.066e-008    -7.666    -7.685    -0.019     (0)  
-   H[13C]O2[18O]-  2.157e-008  2.066e-008    -7.666    -7.685    -0.019     (0)  
-   H[13C][18O]O2-  2.157e-008  2.066e-008    -7.666    -7.685    -0.019     (0)  
-   [13C]O3-2      4.202e-010  3.535e-010    -9.377    -9.452    -0.075     (0)  
-   Ca[13C]O3      2.484e-010  2.485e-010    -9.605    -9.605     0.000     (0)  
-   [13C][18O]2    1.372e-010  1.372e-010    -9.863    -9.863     0.000     (0)  
-   CaH[13C]O2[18O]+  1.151e-010  1.103e-010    -9.939    -9.957    -0.018     (0)  
-   CaH[13C]O[18O]O+  1.151e-010  1.103e-010    -9.939    -9.957    -0.018     (0)  
-   CaH[13C][18O]O2+  1.151e-010  1.103e-010    -9.939    -9.957    -0.018     (0)  
-   H[13C][18O]2O-  4.304e-011  4.122e-011   -10.366   -10.385    -0.019     (0)  
-   H[13C][18O]O[18O]-  4.304e-011  4.122e-011   -10.366   -10.385    -0.019     (0)  
-   H[13C]O[18O]2-  4.304e-011  4.122e-011   -10.366   -10.385    -0.019     (0)  
-[14C](-4)    1.029e-039
-   [14C]H4        1.029e-039  1.029e-039   -38.988   -38.987     0.000     (0)  
-[14C](4)     4.061e-015
-   [14C]O2        3.004e-015  3.005e-015   -14.522   -14.522     0.000     (0)  
-   H[14C]O3-      1.033e-015  9.890e-016   -14.986   -15.005    -0.019     (0)  
-   [14C]O[18O]    1.249e-017  1.250e-017   -16.903   -16.903     0.000     (0)  
-   CaH[14C]O3+    5.511e-018  5.281e-018   -17.259   -17.277    -0.018     (0)  
-   H[14C][18O]O2-  2.060e-018  1.973e-018   -17.686   -17.705    -0.019     (0)  
-   H[14C]O[18O]O-  2.060e-018  1.973e-018   -17.686   -17.705    -0.019     (0)  
-   H[14C]O2[18O]-  2.060e-018  1.973e-018   -17.686   -17.705    -0.019     (0)  
-   [14C]O3-2      4.008e-020  3.372e-020   -19.397   -19.472    -0.075     (0)  
-   Ca[14C]O3      2.369e-020  2.370e-020   -19.625   -19.625     0.000     (0)  
-   [14C][18O]2    1.299e-020  1.299e-020   -19.887   -19.886     0.000     (0)  
-   CaH[14C]O2[18O]+  1.099e-020  1.054e-020   -19.959   -19.977    -0.018     (0)  
-   CaH[14C][18O]O2+  1.099e-020  1.054e-020   -19.959   -19.977    -0.018     (0)  
-   CaH[14C]O[18O]O+  1.099e-020  1.054e-020   -19.959   -19.977    -0.018     (0)  
-   H[14C]O[18O]2-  4.111e-021  3.937e-021   -20.386   -20.405    -0.019     (0)  
-   H[14C][18O]O[18O]-  4.111e-021  3.937e-021   -20.386   -20.405    -0.019     (0)  
-   H[14C][18O]2O-  4.111e-021  3.937e-021   -20.386   -20.405    -0.019     (0)  
-[18O](-2)    1.109e-001
-   H2[18O]        1.108e-001  1.991e-003    -0.955    -2.701    -1.746     (0)  
-   CO[18O]        1.209e-005  1.209e-005    -4.918    -4.918     0.000     (0)  
-   HCO[18O]O-     1.959e-006  1.877e-006    -5.708    -5.727    -0.019     (0)  
-   HCO2[18O]-     1.959e-006  1.877e-006    -5.708    -5.727    -0.019     (0)  
-   HC[18O]O2-     1.959e-006  1.877e-006    -5.708    -5.727    -0.019     (0)  
-   [13C]O[18O]    1.319e-007  1.320e-007    -6.880    -6.879     0.000     (0)  
-[18O](0)     0.000e+000
-   O[18O]         0.000e+000  0.000e+000   -64.052   -64.052     0.000     (0)  
-   [18O]2         0.000e+000  0.000e+000   -67.053   -67.053     0.000     (0)  
-
-------------------------------Saturation indices-------------------------------
-
-	Phase               SI   log IAP   log K(298 K,   1 atm)
-
-	[13C][18O]2(g)   -8.40     -9.90   -1.50  [13C][18O]2
-	[13C]H4(g)      -26.10    -28.96   -2.86  [13C]H4
-	[13C]O2(g)       -3.03     -4.50   -1.47  [13C]O2
-	[13C]O[18O](g)   -5.41     -7.20   -1.79  [13C]O[18O]
-	[14C][18O]2(g)  -18.42    -19.92   -1.50  [14C][18O]2
-	[14C]H4(g)      -36.13    -38.99   -2.86  [14C]H4
-	[14C]O2(g)      -13.05    -14.52   -1.47  [14C]O2
-	[14C]O[18O](g)  -15.44    -17.22   -1.79  [14C]O[18O]
-	[18O]2(g)       -64.76    -67.05   -2.29  [18O]2
-	C[18O]2(g)       -6.43     -7.94   -1.50  C[18O]2
-	Ca[13C][18O]3(s) -12.41     -4.25    8.16  Ca[13C][18O]3
-	Ca[13C]O2[18O](s)  -6.56      1.15    7.71  Ca[13C]O2[18O]
-	Ca[13C]O3(s)     -4.35      3.85    8.20  Ca[13C]O3
-	Ca[13C]O[18O]2(s)  -9.25     -1.55    7.69  Ca[13C]O[18O]2
-	Ca[14C][18O]3(s) -22.43    -14.28    8.15  Ca[14C][18O]3
-	Ca[14C]O2[18O](s) -16.58     -8.88    7.70  Ca[14C]O2[18O]
-	Ca[14C]O3(s)    -14.37     -6.18    8.19  Ca[14C]O3
-	Ca[14C]O[18O]2(s) -19.27    -11.58    7.69  Ca[14C]O[18O]2
-	CaC[18O]3(s)    -10.45     -2.29    8.16  CaC[18O]3
-	CaCO2[18O](s)    -4.60      3.11    7.71  CaCO2[18O]
-	CaCO[18O]2(s)    -7.29      0.41    7.70  CaCO[18O]2
-	Calcite          -2.39    -10.87   -8.48  CaCO3
-	CH4(g)          -24.14    -27.00   -2.86  CH4
-	CO2(g)           -1.07     -2.54   -1.47  CO2
-	CO[18O](g)       -3.45     -5.24   -1.79  CO[18O]
-	H2(g)           -12.21    -15.36   -3.15  H2
-	H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
-	H2O(g)           -1.51     -0.00    1.51  H2O
-	O2(g)           -58.76    -61.65   -2.89  O2
-	O[18O](g)       -61.46    -64.35   -2.89  O[18O]
-
-
-------------------
-End of simulation.
-------------------
-
-------------------------------------
-Reading input data for simulation 9.
-------------------------------------
-
-	USE solution 1	
-	USE solid_solution 1	
-	USE reaction 1	
-	SAVE solution 1	        
-	END	
------------------------------------------
-Beginning of batch-reaction calculations.
------------------------------------------
-
-Reaction step 1.
-
-Using solution 1.	Solution after simulation 8.
-Using solid solution assemblage 1.	With [14C]
-Using reaction 1.	
-
-Reaction 1.	
-
-	 5.000e-004 moles of the following reaction have been added:
-
-	                 Relative
-	Reactant            moles
-
-	CaCO2[18O](s)        0.00608
-	CaCO[18O]2(s)        0.00001
-	CaC[18O]3(s)         0.00000
-	Ca[13C]O2[18O](s)      0.00007
-	Ca[13C]O3(s)         0.01101
-	Ca[13C]O[18O]2(s)      0.00000
-	Ca[13C][18O]3(s)      0.00000
-	Calcite              0.98283
-
-	                 Relative
-	Element             moles
-	C                    0.98893
-	Ca                   1.00000
-	O                    2.99384
-	[13C]                0.01108
-	[18O]                0.00618
-
-----------------------------------User print-----------------------------------
-
-Calcite added:   1.0000e-003 
-
---------------------------------Solid solutions--------------------------------
-
-
-Solid solution                Component        Moles  Delta moles   Mole fract
-
-Calcite                                    0.00e+000
-                                Calcite    0.00e+000    0.00e+000    0.00e+000
-                          CaCO2[18O](s)    0.00e+000    0.00e+000    0.00e+000
-                          CaCO[18O]2(s)    0.00e+000    0.00e+000    0.00e+000
-                           CaC[18O]3(s)    0.00e+000    0.00e+000    0.00e+000
-                           Ca[13C]O3(s)    0.00e+000    0.00e+000    0.00e+000
-                      Ca[13C]O2[18O](s)    0.00e+000    0.00e+000    0.00e+000
-                      Ca[13C]O[18O]2(s)    0.00e+000    0.00e+000    0.00e+000
-                       Ca[13C][18O]3(s)    0.00e+000    0.00e+000    0.00e+000
-                           Ca[14C]O3(s)    0.00e+000    0.00e+000    0.00e+000
-                      Ca[14C]O2[18O](s)    0.00e+000    0.00e+000    0.00e+000
-                      Ca[14C]O[18O]2(s)    0.00e+000    0.00e+000    0.00e+000
-                       Ca[14C][18O]3(s)    0.00e+000    0.00e+000    0.00e+000
-
---------------------------------Isotope Ratios---------------------------------
-
-            Isotope Ratio	       Ratio	    Input Units
-
-     R(18O)              	1.99518e-003	        -4.9982  permil    
-     R(13C)              	1.09688e-002	        -18.909  permil    
-     R(14C)              	9.21264e-013	         78.346  pmc       
-     R(18O) H2O(l)       	1.99517e-003	        -5.0019  permil    
-     R(18O) OH-          	1.92120e-003	        -41.889  permil    
-     R(18O) H3O+         	2.04131e-003	         18.006  permil    
-     R(18O) O2(aq)       	1.99517e-003	        -5.0019  permil    
-     R(13C) CO2(aq)      	1.09260e-002	        -22.736  permil    
-     R(14C) CO2(aq)      	9.14074e-013	         77.735  pmc       
-     R(18O) CO2(aq)      	2.07914e-003	         36.872  permil    
-     R(18O) HCO3-        	1.99517e-003	        -5.0019  permil    
-     R(13C) HCO3-        	1.10211e-002	        -14.234  permil    
-     R(14C) HCO3-        	9.30048e-013	         79.093  pmc       
-     R(18O) CO3-2        	1.99517e-003	        -5.0019  permil    
-     R(13C) CO3-2        	1.10052e-002	        -15.648  permil    
-     R(14C) CO3-2        	9.27381e-013	         78.866  pmc       
-
---------------------------------Isotope Alphas---------------------------------
-
-                                                              1000ln(Alpha)
-                                                         ----------------------
-     Isotope Ratio                   Solution alpha      Solution        25.0 C
-
-Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
-Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
-Alpha 18O O2(aq)/H2O(l)                           1  -2.2402e-009             0
-Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1  -4.4409e-013             0
-Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
-Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1  -2.0765e-009             0
-Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
-Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	C                4.408e-003  4.396e-003
-	Ca               1.003e-003  1.000e-003
-	[13C]            4.835e-005  4.821e-005
-	[14C]            4.061e-015  4.049e-015
-	[18O]            1.109e-001  1.105e-001
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   6.235      Charge balance
-                                       pe  =  11.683      Adjusted to redox equilibrium
-                        Activity of water  =   0.998
-                           Ionic strength  =  2.970e-003
-                       Mass of water (kg)  =  9.971e-001
-                 Total alkalinity (eq/kg)  =  2.006e-003
-                       Total CO2 (mol/kg)  =  4.408e-003
-                      Temperature (deg C)  =  25.00
-                  Electrical balance (eq)  = -3.408e-016
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  19
-                                  Total H  = 1.110126e+002
-                                  Total O  = 5.540564e+001
-
-----------------------------Distribution of species----------------------------
-
-                                               Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
-
-   H3O+           6.146e-007  5.816e-007    -6.211    -6.235    -0.024     (0)  
-   OH-            1.821e-008  1.714e-008    -7.740    -7.766    -0.026     (0)  
-   H2O            5.556e+001  9.980e-001     1.745    -0.001     0.000     18.07
-C(-4)        0.000e+000
-   CH4            0.000e+000  0.000e+000  -121.566  -121.565     0.000     (0)  
-C(4)         4.408e-003
-   CO2            2.414e-003  2.416e-003    -2.617    -2.617     0.000     (0)  
-   HCO3-          1.953e-003  1.840e-003    -2.709    -2.735    -0.026     (0)  
-   CaHCO3+        1.936e-005  1.827e-005    -4.713    -4.738    -0.025     (0)  
-   CO[18O]        1.004e-005  1.005e-005    -4.998    -4.998     0.000     (0)  
-   HCO[18O]O-     3.896e-006  3.670e-006    -5.409    -5.435    -0.026     (0)  
-   HCO2[18O]-     3.896e-006  3.670e-006    -5.409    -5.435    -0.026     (0)  
-   HC[18O]O2-     3.896e-006  3.670e-006    -5.409    -5.435    -0.026     (0)  
-   CaCO3          1.934e-007  1.935e-007    -6.714    -6.713     0.000     (0)  
-   CO3-2          1.880e-007  1.481e-007    -6.726    -6.830    -0.104     (0)  
-   CaHCO2[18O]+   3.863e-008  3.644e-008    -7.413    -7.438    -0.025     (0)  
-   CaHC[18O]O2+   3.863e-008  3.644e-008    -7.413    -7.438    -0.025     (0)  
-   CaHCO[18O]O+   3.863e-008  3.644e-008    -7.413    -7.438    -0.025     (0)  
-   C[18O]2        1.044e-008  1.044e-008    -7.981    -7.981     0.000     (0)  
-   HCO[18O]2-     7.773e-009  7.323e-009    -8.109    -8.135    -0.026     (0)  
-   HC[18O]O[18O]-  7.773e-009  7.323e-009    -8.109    -8.135    -0.026     (0)  
-   HC[18O]2O-     7.773e-009  7.323e-009    -8.109    -8.135    -0.026     (0)  
-Ca           1.003e-003
-   Ca+2           9.830e-004  7.781e-004    -3.007    -3.109    -0.102     (0)  
-   CaHCO3+        1.936e-005  1.827e-005    -4.713    -4.738    -0.025     (0)  
-   CaH[13C]O3+    2.134e-007  2.013e-007    -6.671    -6.696    -0.025     (0)  
-   CaCO3          1.934e-007  1.935e-007    -6.714    -6.713     0.000     (0)  
-   CaHCO2[18O]+   3.863e-008  3.644e-008    -7.413    -7.438    -0.025     (0)  
-   CaHC[18O]O2+   3.863e-008  3.644e-008    -7.413    -7.438    -0.025     (0)  
-   CaHCO[18O]O+   3.863e-008  3.644e-008    -7.413    -7.438    -0.025     (0)  
-   Ca[13C]O3      2.128e-009  2.130e-009    -8.672    -8.672     0.000     (0)  
-   CaCO2[18O]     1.158e-009  1.158e-009    -8.936    -8.936     0.000     (0)  
-H(0)         2.068e-039
-   H2             1.034e-039  1.035e-039   -38.985   -38.985     0.000     (0)  
-O(0)         7.779e-015
-   O2             3.874e-015  3.877e-015   -14.412   -14.412     0.000     (0)  
-   O[18O]         1.546e-017  1.547e-017   -16.811   -16.811     0.000     (0)  
-[13C](-4)    0.000e+000
-   [13C]H4        0.000e+000  0.000e+000  -123.527  -123.527     0.000     (0)  
-[13C](4)     4.835e-005
-   [13C]O2        2.638e-005  2.639e-005    -4.579    -4.578     0.000     (0)  
-   H[13C]O3-      2.152e-005  2.027e-005    -4.667    -4.693    -0.026     (0)  
-   CaH[13C]O3+    2.134e-007  2.013e-007    -6.671    -6.696    -0.025     (0)  
-   [13C]O[18O]    1.097e-007  1.098e-007    -6.960    -6.960     0.000     (0)  
-   H[13C]O2[18O]-  4.294e-008  4.045e-008    -7.367    -7.393    -0.026     (0)  
-   H[13C][18O]O2-  4.294e-008  4.045e-008    -7.367    -7.393    -0.026     (0)  
-   H[13C]O[18O]O-  4.294e-008  4.045e-008    -7.367    -7.393    -0.026     (0)  
-   Ca[13C]O3      2.128e-009  2.130e-009    -8.672    -8.672     0.000     (0)  
-   [13C]O3-2      2.069e-009  1.629e-009    -8.684    -8.788    -0.104     (0)  
-   CaH[13C]O2[18O]+  4.258e-010  4.016e-010    -9.371    -9.396    -0.025     (0)  
-   CaH[13C]O[18O]O+  4.258e-010  4.016e-010    -9.371    -9.396    -0.025     (0)  
-   CaH[13C][18O]O2+  4.258e-010  4.016e-010    -9.371    -9.396    -0.025     (0)  
-   [13C][18O]2    1.140e-010  1.141e-010    -9.943    -9.943     0.000     (0)  
-   H[13C][18O]2O-  8.566e-011  8.070e-011   -10.067   -10.093    -0.026     (0)  
-   H[13C][18O]O[18O]-  8.566e-011  8.070e-011   -10.067   -10.093    -0.026     (0)  
-   H[13C]O[18O]2-  8.566e-011  8.070e-011   -10.067   -10.093    -0.026     (0)  
-[14C](-4)    0.000e+000
-   [14C]H4        0.000e+000  0.000e+000  -133.605  -133.604     0.000     (0)  
-[14C](4)     4.061e-015
-   [14C]O2        2.207e-015  2.208e-015   -14.656   -14.656     0.000     (0)  
-   H[14C]O3-      1.816e-015  1.711e-015   -14.741   -14.767    -0.026     (0)  
-   CaH[14C]O3+    1.801e-017  1.699e-017   -16.745   -16.770    -0.025     (0)  
-   [14C]O[18O]    9.176e-018  9.182e-018   -17.037   -17.037     0.000     (0)  
-   H[14C]O[18O]O-  3.623e-018  3.413e-018   -17.441   -17.467    -0.026     (0)  
-   H[14C]O2[18O]-  3.623e-018  3.413e-018   -17.441   -17.467    -0.026     (0)  
-   H[14C][18O]O2-  3.623e-018  3.413e-018   -17.441   -17.467    -0.026     (0)  
-   Ca[14C]O3      1.794e-019  1.795e-019   -18.746   -18.746     0.000     (0)  
-   [14C]O3-2      1.743e-019  1.373e-019   -18.759   -18.862    -0.104     (0)  
-   CaH[14C]O[18O]O+  3.593e-020  3.389e-020   -19.445   -19.470    -0.025     (0)  
-   CaH[14C]O2[18O]+  3.593e-020  3.389e-020   -19.445   -19.470    -0.025     (0)  
-   CaH[14C][18O]O2+  3.593e-020  3.389e-020   -19.445   -19.470    -0.025     (0)  
-   [14C][18O]2    9.539e-021  9.545e-021   -20.021   -20.020     0.000     (0)  
-   H[14C][18O]O[18O]-  7.229e-021  6.810e-021   -20.141   -20.167    -0.026     (0)  
-   H[14C][18O]2O-  7.229e-021  6.810e-021   -20.141   -20.167    -0.026     (0)  
-   H[14C]O[18O]2-  7.229e-021  6.810e-021   -20.141   -20.167    -0.026     (0)  
-[18O](-2)    1.109e-001
-   H2[18O]        1.108e-001  1.991e-003    -0.955    -2.701    -1.746     (0)  
-   CO[18O]        1.004e-005  1.005e-005    -4.998    -4.998     0.000     (0)  
-   HCO2[18O]-     3.896e-006  3.670e-006    -5.409    -5.435    -0.026     (0)  
-   HC[18O]O2-     3.896e-006  3.670e-006    -5.409    -5.435    -0.026     (0)  
-   HCO[18O]O-     3.896e-006  3.670e-006    -5.409    -5.435    -0.026     (0)  
-[18O](0)     1.549e-017
-   O[18O]         1.546e-017  1.547e-017   -16.811   -16.811     0.000     (0)  
-   [18O]2         1.542e-020  1.543e-020   -19.812   -19.812     0.000     (0)  
-
-------------------------------Saturation indices-------------------------------
-
-	Phase               SI   log IAP   log K(298 K,   1 atm)
-
-	[13C][18O]2(g)   -8.48     -9.98   -1.50  [13C][18O]2
-	[13C]H4(g)     -120.67   -123.53   -2.86  [13C]H4
-	[13C]O2(g)       -3.11     -4.58   -1.47  [13C]O2
-	[13C]O[18O](g)   -5.49     -7.28   -1.79  [13C]O[18O]
-	[14C][18O]2(g)  -18.55    -20.06   -1.50  [14C][18O]2
-	[14C]H4(g)     -130.74   -133.60   -2.86  [14C]H4
-	[14C]O2(g)      -13.19    -14.66   -1.47  [14C]O2
-	[14C]O[18O](g)  -15.57    -17.36   -1.79  [14C]O[18O]
-	[18O]2(g)       -17.52    -19.81   -2.29  [18O]2
-	C[18O]2(g)       -6.51     -8.02   -1.50  C[18O]2
-	Ca[13C][18O]3(s) -11.48     -3.32    8.16  Ca[13C][18O]3
-	Ca[13C]O2[18O](s)  -5.63      2.08    7.71  Ca[13C]O2[18O]
-	Ca[13C]O3(s)     -3.42      4.78    8.20  Ca[13C]O3
-	Ca[13C]O[18O]2(s)  -8.31     -0.62    7.69  Ca[13C]O[18O]2
-	Ca[14C][18O]3(s) -21.55    -13.40    8.15  Ca[14C][18O]3
-	Ca[14C]O2[18O](s) -15.70     -8.00    7.70  Ca[14C]O2[18O]
-	Ca[14C]O3(s)    -13.49     -5.30    8.19  Ca[14C]O3
-	Ca[14C]O[18O]2(s) -18.39    -10.70    7.69  Ca[14C]O[18O]2
-	CaC[18O]3(s)     -9.52     -1.36    8.16  CaC[18O]3
-	CaCO2[18O](s)    -3.67      4.04    7.71  CaCO2[18O]
-	CaCO[18O]2(s)    -6.36      1.34    7.70  CaCO[18O]2
-	Calcite          -1.46     -9.94   -8.48  CaCO3
-	CH4(g)         -118.71   -121.57   -2.86  CH4
-	CO2(g)           -1.15     -2.62   -1.47  CO2
-	CO[18O](g)       -3.53     -5.32   -1.79  CO[18O]
-	H2(g)           -35.84    -38.99   -3.15  H2
-	H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
-	H2O(g)           -1.51     -0.00    1.51  H2O
-	O2(g)           -11.52    -14.41   -2.89  O2
-	O[18O](g)       -14.22    -17.11   -2.89  O[18O]
-
-
-------------------
-End of simulation.
-------------------
-
--------------------------------------
-Reading input data for simulation 10.
--------------------------------------
-
-	USE solution 1	
-	USE solid_solution 1	
-	USE reaction 1	
-	SAVE solution 1	        
-	END	
------------------------------------------
-Beginning of batch-reaction calculations.
------------------------------------------
-
-Reaction step 1.
-
-Using solution 1.	Solution after simulation 9.
-Using solid solution assemblage 1.	With [14C]
-Using reaction 1.	
-
-Reaction 1.	
-
-	 5.000e-004 moles of the following reaction have been added:
-
-	                 Relative
-	Reactant            moles
-
-	CaCO2[18O](s)        0.00608
-	CaCO[18O]2(s)        0.00001
-	CaC[18O]3(s)         0.00000
-	Ca[13C]O2[18O](s)      0.00007
-	Ca[13C]O3(s)         0.01101
-	Ca[13C]O[18O]2(s)      0.00000
-	Ca[13C][18O]3(s)      0.00000
-	Calcite              0.98283
-
-	                 Relative
-	Element             moles
-	C                    0.98893
-	Ca                   1.00000
-	O                    2.99384
-	[13C]                0.01108
-	[18O]                0.00618
-
-----------------------------------User print-----------------------------------
-
-Calcite added:   1.5000e-003 
-
---------------------------------Solid solutions--------------------------------
-
-
-Solid solution                Component        Moles  Delta moles   Mole fract
-
-Calcite                                    0.00e+000
-                                Calcite    0.00e+000    0.00e+000    0.00e+000
-                          CaCO2[18O](s)    0.00e+000    0.00e+000    0.00e+000
-                          CaCO[18O]2(s)    0.00e+000    0.00e+000    0.00e+000
-                           CaC[18O]3(s)    0.00e+000    0.00e+000    0.00e+000
-                           Ca[13C]O3(s)    0.00e+000    0.00e+000    0.00e+000
-                      Ca[13C]O2[18O](s)    0.00e+000    0.00e+000    0.00e+000
-                      Ca[13C]O[18O]2(s)    0.00e+000    0.00e+000    0.00e+000
-                       Ca[13C][18O]3(s)    0.00e+000    0.00e+000    0.00e+000
-                           Ca[14C]O3(s)    0.00e+000    0.00e+000    0.00e+000
-                      Ca[14C]O2[18O](s)    0.00e+000    0.00e+000    0.00e+000
-                      Ca[14C]O[18O]2(s)    0.00e+000    0.00e+000    0.00e+000
-                       Ca[14C][18O]3(s)    0.00e+000    0.00e+000    0.00e+000
-
---------------------------------Isotope Ratios---------------------------------
-
-            Isotope Ratio	       Ratio	    Input Units
-
-     R(18O)              	1.99518e-003	        -4.9973  permil    
-     R(13C)              	1.09925e-002	        -16.788  permil    
-     R(14C)              	8.28108e-013	         70.424  pmc       
-     R(18O) H2O(l)       	1.99517e-003	        -5.0002  permil    
-     R(18O) OH-          	1.92121e-003	        -41.887  permil    
-     R(18O) H3O+         	2.04131e-003	         18.007  permil    
-     R(18O) O2(aq)       	1.99517e-003	        -5.0002  permil    
-     R(13C) CO2(aq)      	1.09348e-002	        -21.949  permil    
-     R(14C) CO2(aq)      	8.19422e-013	         69.685  pmc       
-     R(18O) CO2(aq)      	2.07914e-003	         36.873  permil    
-     R(18O) HCO3-        	1.99517e-003	        -5.0002  permil    
-     R(13C) HCO3-        	1.10299e-002	         -13.44  permil    
-     R(14C) HCO3-        	8.33742e-013	         70.903  pmc       
-     R(18O) CO3-2        	1.99517e-003	        -5.0002  permil    
-     R(13C) CO3-2        	1.10141e-002	        -14.856  permil    
-     R(14C) CO3-2        	8.31350e-013	           70.7  pmc       
-
---------------------------------Isotope Alphas---------------------------------
-
-                                                              1000ln(Alpha)
-                                                         ----------------------
-     Isotope Ratio                   Solution alpha      Solution        25.0 C
-
-Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
-Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
-Alpha 18O O2(aq)/H2O(l)                           1  -2.2421e-009             0
-Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1   -4.774e-012             0
-Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
-Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1   -2.095e-009             0
-Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
-Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	C                4.904e-003  4.890e-003
-	Ca               1.504e-003  1.500e-003
-	[13C]            5.391e-005  5.375e-005
-	[14C]            4.061e-015  4.049e-015
-	[18O]            1.109e-001  1.105e-001
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   6.503      Charge balance
-                                       pe  =  11.488      Adjusted to redox equilibrium
-                        Activity of water  =   0.998
-                           Ionic strength  =  4.428e-003
-                       Mass of water (kg)  =  9.971e-001
-                 Total alkalinity (eq/kg)  =  3.009e-003
-                       Total CO2 (mol/kg)  =  4.904e-003
-                      Temperature (deg C)  =  25.00
-                  Electrical balance (eq)  = -1.496e-015
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =   6
-                                  Total H  = 1.110126e+002
-                                  Total O  = 5.540714e+001
-
-----------------------------Distribution of species----------------------------
-
-                                               Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
-
-   H3O+           3.351e-007  3.139e-007    -6.475    -6.503    -0.028     (0)  
-   OH-            3.415e-008  3.176e-008    -7.467    -7.498    -0.032     (0)  
-   H2O            5.556e+001  9.980e-001     1.745    -0.001     0.000     18.07
-C(-4)        0.000e+000
-   CH4            0.000e+000  0.000e+000  -122.246  -122.246     0.000     (0)  
-C(4)         4.904e-003
-   HCO3-          2.915e-003  2.713e-003    -2.535    -2.567    -0.031     (0)  
-   CO2            1.921e-003  1.923e-003    -2.716    -2.716     0.000     (0)  
-   CaHCO3+        4.102e-005  3.825e-005    -4.387    -4.417    -0.030     (0)  
-   CO[18O]        7.989e-006  7.997e-006    -5.097    -5.097     0.000     (0)  
-   HCO2[18O]-     5.816e-006  5.413e-006    -5.235    -5.267    -0.031     (0)  
-   HC[18O]O2-     5.816e-006  5.413e-006    -5.235    -5.267    -0.031     (0)  
-   HCO[18O]O-     5.816e-006  5.413e-006    -5.235    -5.267    -0.031     (0)  
-   CaCO3          7.501e-007  7.509e-007    -6.125    -6.124     0.000     (0)  
-   CO3-2          5.390e-007  4.046e-007    -6.268    -6.393    -0.125     (0)  
-   CaHCO2[18O]+   8.184e-008  7.632e-008    -7.087    -7.117    -0.030     (0)  
-   CaHCO[18O]O+   8.184e-008  7.632e-008    -7.087    -7.117    -0.030     (0)  
-   CaHC[18O]O2+   8.184e-008  7.632e-008    -7.087    -7.117    -0.030     (0)  
-   HC[18O]2O-     1.160e-008  1.080e-008    -7.935    -7.967    -0.031     (0)  
-   HCO[18O]2-     1.160e-008  1.080e-008    -7.935    -7.967    -0.031     (0)  
-   HC[18O]O[18O]-  1.160e-008  1.080e-008    -7.935    -7.967    -0.031     (0)  
-   C[18O]2        8.305e-009  8.314e-009    -8.081    -8.080     0.000     (0)  
-Ca           1.504e-003
-   Ca+2           1.462e-003  1.105e-003    -2.835    -2.957    -0.122     (0)  
-   CaHCO3+        4.102e-005  3.825e-005    -4.387    -4.417    -0.030     (0)  
-   CaCO3          7.501e-007  7.509e-007    -6.125    -6.124     0.000     (0)  
-   CaH[13C]O3+    4.525e-007  4.219e-007    -6.344    -6.375    -0.030     (0)  
-   CaHCO2[18O]+   8.184e-008  7.632e-008    -7.087    -7.117    -0.030     (0)  
-   CaHC[18O]O2+   8.184e-008  7.632e-008    -7.087    -7.117    -0.030     (0)  
-   CaHCO[18O]O+   8.184e-008  7.632e-008    -7.087    -7.117    -0.030     (0)  
-   Ca[13C]O3      8.262e-009  8.270e-009    -8.083    -8.082     0.000     (0)  
-   CaCO2[18O]     4.490e-009  4.494e-009    -8.348    -8.347     0.000     (0)  
-H(0)         1.479e-039
-   H2             7.397e-040  7.405e-040   -39.131   -39.131     0.000     (0)  
-O(0)         1.519e-014
-   O2             7.565e-015  7.573e-015   -14.121   -14.121     0.000     (0)  
-   O[18O]         3.019e-017  3.022e-017   -16.520   -16.520     0.000     (0)  
-[13C](-4)    0.000e+000
-   [13C]H4        0.000e+000  0.000e+000  -124.208  -124.207     0.000     (0)  
-[13C](4)     5.391e-005
-   H[13C]O3-      3.215e-005  2.993e-005    -4.493    -4.524    -0.031     (0)  
-   [13C]O2        2.101e-005  2.103e-005    -4.678    -4.677     0.000     (0)  
-   CaH[13C]O3+    4.525e-007  4.219e-007    -6.344    -6.375    -0.030     (0)  
-   [13C]O[18O]    8.736e-008  8.745e-008    -7.059    -7.058     0.000     (0)  
-   H[13C]O2[18O]-  6.415e-008  5.971e-008    -7.193    -7.224    -0.031     (0)  
-   H[13C][18O]O2-  6.415e-008  5.971e-008    -7.193    -7.224    -0.031     (0)  
-   H[13C]O[18O]O-  6.415e-008  5.971e-008    -7.193    -7.224    -0.031     (0)  
-   Ca[13C]O3      8.262e-009  8.270e-009    -8.083    -8.082     0.000     (0)  
-   [13C]O3-2      5.937e-009  4.456e-009    -8.226    -8.351    -0.125     (0)  
-   CaH[13C]O[18O]O+  9.027e-010  8.418e-010    -9.044    -9.075    -0.030     (0)  
-   CaH[13C][18O]O2+  9.027e-010  8.418e-010    -9.044    -9.075    -0.030     (0)  
-   CaH[13C]O2[18O]+  9.027e-010  8.418e-010    -9.044    -9.075    -0.030     (0)  
-   H[13C]O[18O]2-  1.280e-010  1.191e-010    -9.893    -9.924    -0.031     (0)  
-   H[13C][18O]2O-  1.280e-010  1.191e-010    -9.893    -9.924    -0.031     (0)  
-   H[13C][18O]O[18O]-  1.280e-010  1.191e-010    -9.893    -9.924    -0.031     (0)  
-   [13C][18O]2    9.082e-011  9.091e-011   -10.042   -10.041     0.000     (0)  
-[14C](-4)    0.000e+000
-   [14C]H4        0.000e+000  0.000e+000  -134.333  -134.332     0.000     (0)  
-[14C](4)     4.061e-015
-   H[14C]O3-      2.430e-015  2.262e-015   -14.614   -14.645    -0.031     (0)  
-   [14C]O2        1.574e-015  1.576e-015   -14.803   -14.802     0.000     (0)  
-   CaH[14C]O3+    3.420e-017  3.189e-017   -16.466   -16.496    -0.030     (0)  
-   [14C]O[18O]    6.547e-018  6.553e-018   -17.184   -17.184     0.000     (0)  
-   H[14C]O[18O]O-  4.849e-018  4.513e-018   -17.314   -17.346    -0.031     (0)  
-   H[14C]O2[18O]-  4.849e-018  4.513e-018   -17.314   -17.346    -0.031     (0)  
-   H[14C][18O]O2-  4.849e-018  4.513e-018   -17.314   -17.346    -0.031     (0)  
-   Ca[14C]O3      6.236e-019  6.242e-019   -18.205   -18.205     0.000     (0)  
-   [14C]O3-2      4.481e-019  3.364e-019   -18.349   -18.473    -0.125     (0)  
-   CaH[14C]O2[18O]+  6.824e-020  6.363e-020   -19.166   -19.196    -0.030     (0)  
-   CaH[14C][18O]O2+  6.824e-020  6.363e-020   -19.166   -19.196    -0.030     (0)  
-   CaH[14C]O[18O]O+  6.824e-020  6.363e-020   -19.166   -19.196    -0.030     (0)  
-   H[14C]O[18O]2-  9.674e-021  9.005e-021   -20.014   -20.046    -0.031     (0)  
-   H[14C][18O]O[18O]-  9.674e-021  9.005e-021   -20.014   -20.046    -0.031     (0)  
-   H[14C][18O]2O-  9.674e-021  9.005e-021   -20.014   -20.046    -0.031     (0)  
-   [14C][18O]2    6.806e-021  6.813e-021   -20.167   -20.167     0.000     (0)  
-[18O](-2)    1.109e-001
-   H2[18O]        1.108e-001  1.991e-003    -0.955    -2.701    -1.746     (0)  
-   CO[18O]        7.989e-006  7.997e-006    -5.097    -5.097     0.000     (0)  
-   HC[18O]O2-     5.816e-006  5.413e-006    -5.235    -5.267    -0.031     (0)  
-   HCO[18O]O-     5.816e-006  5.413e-006    -5.235    -5.267    -0.031     (0)  
-   HCO2[18O]-     5.816e-006  5.413e-006    -5.235    -5.267    -0.031     (0)  
-[18O](0)     3.025e-017
-   O[18O]         3.019e-017  3.022e-017   -16.520   -16.520     0.000     (0)  
-   [18O]2         3.012e-020  3.015e-020   -19.521   -19.521     0.000     (0)  
-
-------------------------------Saturation indices-------------------------------
-
-	Phase               SI   log IAP   log K(298 K,   1 atm)
-
-	[13C][18O]2(g)   -8.57    -10.08   -1.50  [13C][18O]2
-	[13C]H4(g)     -121.35   -124.21   -2.86  [13C]H4
-	[13C]O2(g)       -3.21     -4.68   -1.47  [13C]O2
-	[13C]O[18O](g)   -5.59     -7.38   -1.79  [13C]O[18O]
-	[14C][18O]2(g)  -18.70    -20.20   -1.50  [14C][18O]2
-	[14C]H4(g)     -131.47   -134.33   -2.86  [14C]H4
-	[14C]O2(g)      -13.33    -14.80   -1.47  [14C]O2
-	[14C]O[18O](g)  -15.72    -17.50   -1.79  [14C]O[18O]
-	[18O]2(g)       -17.23    -19.52   -2.29  [18O]2
-	C[18O]2(g)       -6.61     -8.12   -1.50  C[18O]2
-	Ca[13C][18O]3(s) -10.89     -2.73    8.16  Ca[13C][18O]3
-	Ca[13C]O2[18O](s)  -5.04      2.67    7.71  Ca[13C]O2[18O]
-	Ca[13C]O3(s)     -2.83      5.37    8.20  Ca[13C]O3
-	Ca[13C]O[18O]2(s)  -7.72     -0.03    7.69  Ca[13C]O[18O]2
-	Ca[14C][18O]3(s) -21.01    -12.86    8.15  Ca[14C][18O]3
-	Ca[14C]O2[18O](s) -15.16     -7.46    7.70  Ca[14C]O2[18O]
-	Ca[14C]O3(s)    -12.95     -4.76    8.19  Ca[14C]O3
-	Ca[14C]O[18O]2(s) -17.85    -10.16    7.69  Ca[14C]O[18O]2
-	CaC[18O]3(s)     -8.93     -0.77    8.16  CaC[18O]3
-	CaCO2[18O](s)    -3.08      4.63    7.71  CaCO2[18O]
-	CaCO[18O]2(s)    -5.77      1.93    7.70  CaCO[18O]2
-	Calcite          -0.87     -9.35   -8.48  CaCO3
-	CH4(g)         -119.39   -122.25   -2.86  CH4
-	CO2(g)           -1.25     -2.72   -1.47  CO2
-	CO[18O](g)       -3.63     -5.42   -1.79  CO[18O]
-	H2(g)           -35.98    -39.13   -3.15  H2
-	H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
-	H2O(g)           -1.51     -0.00    1.51  H2O
-	O2(g)           -11.23    -14.12   -2.89  O2
-	O[18O](g)       -13.93    -16.82   -2.89  O[18O]
-
-
-------------------
-End of simulation.
-------------------
-
--------------------------------------
-Reading input data for simulation 11.
--------------------------------------
-
-	USE solution 1	
-	USE solid_solution 1	
-	USE reaction 1	
-	SAVE solution 1	        
-	END	
------------------------------------------
-Beginning of batch-reaction calculations.
------------------------------------------
-
-Reaction step 1.
-
-Using solution 1.	Solution after simulation 10.
-Using solid solution assemblage 1.	With [14C]
-Using reaction 1.	
-
-Reaction 1.	
-
-	 5.000e-004 moles of the following reaction have been added:
-
-	                 Relative
-	Reactant            moles
-
-	CaCO2[18O](s)        0.00608
-	CaCO[18O]2(s)        0.00001
-	CaC[18O]3(s)         0.00000
-	Ca[13C]O2[18O](s)      0.00007
-	Ca[13C]O3(s)         0.01101
-	Ca[13C]O[18O]2(s)      0.00000
-	Ca[13C][18O]3(s)      0.00000
-	Calcite              0.98283
-
-	                 Relative
-	Element             moles
-	C                    0.98893
-	Ca                   1.00000
-	O                    2.99384
-	[13C]                0.01108
-	[18O]                0.00618
-
-----------------------------------User print-----------------------------------
-
-Calcite added:   2.0000e-003 
-
---------------------------------Solid solutions--------------------------------
-
-
-Solid solution                Component        Moles  Delta moles   Mole fract
-
-Calcite                                    0.00e+000
-                                Calcite    0.00e+000    0.00e+000    0.00e+000
-                          CaCO2[18O](s)    0.00e+000    0.00e+000    0.00e+000
-                          CaCO[18O]2(s)    0.00e+000    0.00e+000    0.00e+000
-                           CaC[18O]3(s)    0.00e+000    0.00e+000    0.00e+000
-                           Ca[13C]O3(s)    0.00e+000    0.00e+000    0.00e+000
-                      Ca[13C]O2[18O](s)    0.00e+000    0.00e+000    0.00e+000
-                      Ca[13C]O[18O]2(s)    0.00e+000    0.00e+000    0.00e+000
-                       Ca[13C][18O]3(s)    0.00e+000    0.00e+000    0.00e+000
-                           Ca[14C]O3(s)    0.00e+000    0.00e+000    0.00e+000
-                      Ca[14C]O2[18O](s)    0.00e+000    0.00e+000    0.00e+000
-                      Ca[14C]O[18O]2(s)    0.00e+000    0.00e+000    0.00e+000
-                       Ca[14C][18O]3(s)    0.00e+000    0.00e+000    0.00e+000
-
---------------------------------Isotope Ratios---------------------------------
-
-            Isotope Ratio	       Ratio	    Input Units
-
-     R(18O)              	1.99518e-003	        -4.9963  permil    
-     R(13C)              	1.10119e-002	        -15.056  permil    
-     R(14C)              	7.52061e-013	         63.957  pmc       
-     R(18O) H2O(l)       	1.99518e-003	        -4.9985  permil    
-     R(18O) OH-          	1.92121e-003	        -41.886  permil    
-     R(18O) H3O+         	2.04131e-003	         18.009  permil    
-     R(18O) O2(aq)       	1.99518e-003	        -4.9985  permil    
-     R(13C) CO2(aq)      	1.09420e-002	        -21.306  permil    
-     R(14C) CO2(aq)      	7.42536e-013	         63.147  pmc       
-     R(18O) CO2(aq)      	2.07914e-003	         36.875  permil    
-     R(18O) HCO3-        	1.99518e-003	        -4.9985  permil    
-     R(13C) HCO3-        	1.10372e-002	        -12.791  permil    
-     R(14C) HCO3-        	7.55512e-013	          64.25  pmc       
-     R(18O) CO3-2        	1.99518e-003	        -4.9985  permil    
-     R(13C) CO3-2        	1.10214e-002	        -14.208  permil    
-     R(14C) CO3-2        	7.53345e-013	         64.066  pmc       
-
---------------------------------Isotope Alphas---------------------------------
-
-                                                              1000ln(Alpha)
-                                                         ----------------------
-     Isotope Ratio                   Solution alpha      Solution        25.0 C
-
-Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
-Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
-Alpha 18O O2(aq)/H2O(l)                           1  -2.2439e-009             0
-Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1  -5.6621e-012             0
-Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
-Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1  -1.7115e-009             0
-Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
-Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	C                5.400e-003  5.384e-003
-	Ca               2.006e-003  2.000e-003
-	[13C]            5.947e-005  5.929e-005
-	[14C]            4.061e-015  4.049e-015
-	[18O]            1.109e-001  1.106e-001
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   6.750      Charge balance
-                                       pe  =  11.260      Adjusted to redox equilibrium
-                        Activity of water  =   0.998
-                           Ionic strength  =  5.871e-003
-                       Mass of water (kg)  =  9.971e-001
-                 Total alkalinity (eq/kg)  =  4.012e-003
-                       Total CO2 (mol/kg)  =  5.400e-003
-                      Temperature (deg C)  =  25.00
-                  Electrical balance (eq)  = -3.025e-015
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =   6
-                                  Total H  = 1.110126e+002
-                                  Total O  = 5.540863e+001
-
-----------------------------Distribution of species----------------------------
-
-                                               Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
-
-   H3O+           1.914e-007  1.778e-007    -6.718    -6.750    -0.032     (0)  
-   OH-            6.090e-008  5.607e-008    -7.215    -7.251    -0.036     (0)  
-   H2O            5.556e+001  9.980e-001     1.745    -0.001     0.000     18.07
-C(-4)        0.000e+000
-   CH4            0.000e+000  0.000e+000  -122.525  -122.525     0.001     (0)  
-C(4)         5.400e-003
-   HCO3-          3.868e-003  3.565e-003    -2.413    -2.448    -0.035     (0)  
-   CO2            1.430e-003  1.432e-003    -2.845    -2.844     0.001     (0)  
-   CaHCO3+        6.931e-005  6.403e-005    -4.159    -4.194    -0.034     (0)  
-   HCO2[18O]-     7.717e-006  7.113e-006    -5.113    -5.148    -0.035     (0)  
-   HC[18O]O2-     7.717e-006  7.113e-006    -5.113    -5.148    -0.035     (0)  
-   HCO[18O]O-     7.717e-006  7.113e-006    -5.113    -5.148    -0.035     (0)  
-   CO[18O]        5.945e-006  5.953e-006    -5.226    -5.225     0.001     (0)  
-   CaCO3          2.216e-006  2.219e-006    -5.654    -5.654     0.001     (0)  
-   CO3-2          1.300e-006  9.385e-007    -5.886    -6.028    -0.142     (0)  
-   CaHCO2[18O]+   1.383e-007  1.277e-007    -6.859    -6.894    -0.034     (0)  
-   CaHC[18O]O2+   1.383e-007  1.277e-007    -6.859    -6.894    -0.034     (0)  
-   CaHCO[18O]O+   1.383e-007  1.277e-007    -6.859    -6.894    -0.034     (0)  
-   HC[18O]2O-     1.540e-008  1.419e-008    -7.813    -7.848    -0.035     (0)  
-   HCO[18O]2-     1.540e-008  1.419e-008    -7.813    -7.848    -0.035     (0)  
-   HC[18O]O[18O]-  1.540e-008  1.419e-008    -7.813    -7.848    -0.035     (0)  
-   CaCO2[18O]     1.326e-008  1.328e-008    -7.877    -7.877     0.001     (0)  
-   CO2[18O]-2     7.783e-009  5.618e-009    -8.109    -8.250    -0.142     (0)  
-   C[18O]2        6.180e-009  6.189e-009    -8.209    -8.208     0.001     (0)  
-Ca           2.006e-003
-   Ca+2           1.933e-003  1.407e-003    -2.714    -2.852    -0.138     (0)  
-   CaHCO3+        6.931e-005  6.403e-005    -4.159    -4.194    -0.034     (0)  
-   CaCO3          2.216e-006  2.219e-006    -5.654    -5.654     0.001     (0)  
-   CaH[13C]O3+    7.650e-007  7.067e-007    -6.116    -6.151    -0.034     (0)  
-   CaHCO2[18O]+   1.383e-007  1.277e-007    -6.859    -6.894    -0.034     (0)  
-   CaHC[18O]O2+   1.383e-007  1.277e-007    -6.859    -6.894    -0.034     (0)  
-   CaHCO[18O]O+   1.383e-007  1.277e-007    -6.859    -6.894    -0.034     (0)  
-   Ca[13C]O3      2.442e-008  2.445e-008    -7.612    -7.612     0.001     (0)  
-   CaCO2[18O]     1.326e-008  1.328e-008    -7.877    -7.877     0.001     (0)  
-H(0)         1.356e-039
-   H2             6.781e-040  6.790e-040   -39.169   -39.168     0.001     (0)  
-O(0)         1.806e-014
-   O2             8.993e-015  9.005e-015   -14.046   -14.046     0.001     (0)  
-   O[18O]         3.589e-017  3.593e-017   -16.445   -16.444     0.001     (0)  
-[13C](-4)    0.000e+000
-   [13C]H4        0.000e+000  0.000e+000  -124.486  -124.486     0.001     (0)  
-[13C](4)     5.947e-005
-   H[13C]O3-      4.269e-005  3.935e-005    -4.370    -4.405    -0.035     (0)  
-   [13C]O2        1.564e-005  1.566e-005    -4.806    -4.805     0.001     (0)  
-   CaH[13C]O3+    7.650e-007  7.067e-007    -6.116    -6.151    -0.034     (0)  
-   H[13C]O2[18O]-  8.518e-008  7.851e-008    -7.070    -7.105    -0.035     (0)  
-   H[13C][18O]O2-  8.518e-008  7.851e-008    -7.070    -7.105    -0.035     (0)  
-   H[13C]O[18O]O-  8.518e-008  7.851e-008    -7.070    -7.105    -0.035     (0)  
-   [13C]O[18O]    6.505e-008  6.514e-008    -7.187    -7.186     0.001     (0)  
-   Ca[13C]O3      2.442e-008  2.445e-008    -7.612    -7.612     0.001     (0)  
-   [13C]O3-2      1.433e-008  1.034e-008    -7.844    -7.985    -0.142     (0)  
-   CaH[13C][18O]O2+  1.526e-009  1.410e-009    -8.816    -8.851    -0.034     (0)  
-   CaH[13C]O2[18O]+  1.526e-009  1.410e-009    -8.816    -8.851    -0.034     (0)  
-   CaH[13C]O[18O]O+  1.526e-009  1.410e-009    -8.816    -8.851    -0.034     (0)  
-   H[13C]O[18O]2-  1.699e-010  1.566e-010    -9.770    -9.805    -0.035     (0)  
-   H[13C][18O]2O-  1.699e-010  1.566e-010    -9.770    -9.805    -0.035     (0)  
-   H[13C][18O]O[18O]-  1.699e-010  1.566e-010    -9.770    -9.805    -0.035     (0)  
-   Ca[13C]O2[18O]  1.462e-010  1.464e-010    -9.835    -9.835     0.001     (0)  
-   [13C]O2[18O]-2  8.578e-011  6.191e-011   -10.067   -10.208    -0.142     (0)  
-   [13C][18O]2    6.763e-011  6.772e-011   -10.170   -10.169     0.001     (0)  
-[14C](-4)    0.000e+000
-   [14C]H4        0.000e+000  0.000e+000  -134.654  -134.654     0.001     (0)  
-[14C](4)     4.061e-015
-   H[14C]O3-      2.922e-015  2.694e-015   -14.534   -14.570    -0.035     (0)  
-   [14C]O2        1.062e-015  1.063e-015   -14.974   -14.973     0.001     (0)  
-   CaH[14C]O3+    5.236e-017  4.837e-017   -16.281   -16.315    -0.034     (0)  
-   H[14C][18O]O2-  5.831e-018  5.374e-018   -17.234   -17.270    -0.035     (0)  
-   H[14C]O[18O]O-  5.831e-018  5.374e-018   -17.234   -17.270    -0.035     (0)  
-   H[14C]O2[18O]-  5.831e-018  5.374e-018   -17.234   -17.270    -0.035     (0)  
-   [14C]O[18O]    4.414e-018  4.420e-018   -17.355   -17.355     0.001     (0)  
-   Ca[14C]O3      1.669e-018  1.671e-018   -17.777   -17.777     0.001     (0)  
-   [14C]O3-2      9.796e-019  7.070e-019   -18.009   -18.151    -0.142     (0)  
-   CaH[14C]O2[18O]+  1.045e-019  9.651e-020   -18.981   -19.015    -0.034     (0)  
-   CaH[14C][18O]O2+  1.045e-019  9.651e-020   -18.981   -19.015    -0.034     (0)  
-   CaH[14C]O[18O]O+  1.045e-019  9.651e-020   -18.981   -19.015    -0.034     (0)  
-   H[14C][18O]O[18O]-  1.163e-020  1.072e-020   -19.934   -19.970    -0.035     (0)  
-   H[14C][18O]2O-  1.163e-020  1.072e-020   -19.934   -19.970    -0.035     (0)  
-   H[14C]O[18O]2-  1.163e-020  1.072e-020   -19.934   -19.970    -0.035     (0)  
-   Ca[14C]O2[18O]  9.991e-021  1.000e-020   -20.000   -20.000     0.001     (0)  
-   [14C]O2[18O]-2  5.863e-021  4.232e-021   -20.232   -20.373    -0.142     (0)  
-   [14C][18O]2    4.589e-021  4.595e-021   -20.338   -20.338     0.001     (0)  
-[18O](-2)    1.109e-001
-   H2[18O]        1.108e-001  1.991e-003    -0.955    -2.701    -1.746     (0)  
-   HCO2[18O]-     7.717e-006  7.113e-006    -5.113    -5.148    -0.035     (0)  
-   HC[18O]O2-     7.717e-006  7.113e-006    -5.113    -5.148    -0.035     (0)  
-   HCO[18O]O-     7.717e-006  7.113e-006    -5.113    -5.148    -0.035     (0)  
-   CO[18O]        5.945e-006  5.953e-006    -5.226    -5.225     0.001     (0)  
-   CaHCO2[18O]+   1.383e-007  1.277e-007    -6.859    -6.894    -0.034     (0)  
-   CaHCO[18O]O+   1.383e-007  1.277e-007    -6.859    -6.894    -0.034     (0)  
-   CaHC[18O]O2+   1.383e-007  1.277e-007    -6.859    -6.894    -0.034     (0)  
-[18O](0)     3.596e-017
-   O[18O]         3.589e-017  3.593e-017   -16.445   -16.444     0.001     (0)  
-   [18O]2         3.580e-020  3.585e-020   -19.446   -19.446     0.001     (0)  
-
-------------------------------Saturation indices-------------------------------
-
-	Phase               SI   log IAP   log K(298 K,   1 atm)
-
-	[13C][18O]2(g)   -8.70    -10.21   -1.50  [13C][18O]2
-	[13C]H4(g)     -121.63   -124.49   -2.86  [13C]H4
-	[13C]O2(g)       -3.34     -4.81   -1.47  [13C]O2
-	[13C]O[18O](g)   -5.72     -7.51   -1.79  [13C]O[18O]
-	[14C][18O]2(g)  -18.87    -20.37   -1.50  [14C][18O]2
-	[14C]H4(g)     -131.79   -134.65   -2.86  [14C]H4
-	[14C]O2(g)      -13.50    -14.97   -1.47  [14C]O2
-	[14C]O[18O](g)  -15.89    -17.67   -1.79  [14C]O[18O]
-	[18O]2(g)       -17.16    -19.45   -2.29  [18O]2
-	C[18O]2(g)       -6.74     -8.24   -1.50  C[18O]2
-	Ca[13C][18O]3(s) -10.42     -2.26    8.16  Ca[13C][18O]3
-	Ca[13C]O2[18O](s)  -4.57      3.14    7.71  Ca[13C]O2[18O]
-	Ca[13C]O3(s)     -2.36      5.84    8.20  Ca[13C]O3
-	Ca[13C]O[18O]2(s)  -7.25      0.44    7.69  Ca[13C]O[18O]2
-	Ca[14C][18O]3(s) -20.58    -12.43    8.15  Ca[14C][18O]3
-	Ca[14C]O2[18O](s) -14.73     -7.03    7.70  Ca[14C]O2[18O]
-	Ca[14C]O3(s)    -12.52     -4.33    8.19  Ca[14C]O3
-	Ca[14C]O[18O]2(s) -17.42     -9.73    7.69  Ca[14C]O[18O]2
-	CaC[18O]3(s)     -8.46     -0.30    8.16  CaC[18O]3
-	CaCO2[18O](s)    -2.61      5.10    7.71  CaCO2[18O]
-	CaCO[18O]2(s)    -5.30      2.40    7.70  CaCO[18O]2
-	Calcite          -0.40     -8.88   -8.48  CaCO3
-	CH4(g)         -119.66   -122.52   -2.86  CH4
-	CO2(g)           -1.38     -2.84   -1.47  CO2
-	CO[18O](g)       -3.76     -5.54   -1.79  CO[18O]
-	H2(g)           -36.02    -39.17   -3.15  H2
-	H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
-	H2O(g)           -1.51     -0.00    1.51  H2O
-	O2(g)           -11.15    -14.05   -2.89  O2
-	O[18O](g)       -13.85    -16.75   -2.89  O[18O]
-
-
-------------------
-End of simulation.
-------------------
-
--------------------------------------
-Reading input data for simulation 12.
--------------------------------------
-
-	USE solution 1	
-	USE solid_solution 1	
-	USE reaction 1	
-	SAVE solution 1	        
-	END	
------------------------------------------
-Beginning of batch-reaction calculations.
------------------------------------------
-
-Reaction step 1.
-
-Using solution 1.	Solution after simulation 11.
-Using solid solution assemblage 1.	With [14C]
-Using reaction 1.	
-
-Reaction 1.	
-
-	 5.000e-004 moles of the following reaction have been added:
-
-	                 Relative
-	Reactant            moles
-
-	CaCO2[18O](s)        0.00608
-	CaCO[18O]2(s)        0.00001
-	CaC[18O]3(s)         0.00000
-	Ca[13C]O2[18O](s)      0.00007
-	Ca[13C]O3(s)         0.01101
-	Ca[13C]O[18O]2(s)      0.00000
-	Ca[13C][18O]3(s)      0.00000
-	Calcite              0.98283
-
-	                 Relative
-	Element             moles
-	C                    0.98893
-	Ca                   1.00000
-	O                    2.99384
-	[13C]                0.01108
-	[18O]                0.00618
-
-----------------------------------User print-----------------------------------
-
-Calcite added:   2.5000e-003 
-
---------------------------------Solid solutions--------------------------------
-
-
-Solid solution                Component        Moles  Delta moles   Mole fract
-
-Calcite                                    5.60e-005
-                                Calcite    5.50e-005    5.50e-005    9.83e-001
-                          CaCO2[18O](s)    3.39e-007    3.39e-007    6.05e-003
-                          CaCO[18O]2(s)    6.96e-010    6.96e-010    1.24e-005
-                           CaC[18O]3(s)    4.76e-013    4.76e-013    8.50e-009
-                           Ca[13C]O3(s)    6.09e-007    6.09e-007    1.09e-002
-                      Ca[13C]O2[18O](s)    3.75e-009    3.75e-009    6.70e-005
-                      Ca[13C]O[18O]2(s)    7.70e-012    7.70e-012    1.37e-007
-                       Ca[13C][18O]3(s)    5.27e-015    5.27e-015    9.41e-011
-                           Ca[14C]O3(s)    3.82e-017    3.82e-017    6.82e-013
-                      Ca[14C]O2[18O](s)    2.35e-019    2.35e-019    4.20e-015
-                      Ca[14C]O[18O]2(s)    4.82e-022    4.82e-022    8.62e-018
-                       Ca[14C][18O]3(s)    3.30e-025    3.29e-025    5.90e-021
-
---------------------------------Isotope Ratios---------------------------------
-
-            Isotope Ratio	       Ratio	    Input Units
-
-     R(18O)              	1.99518e-003	        -4.9955  permil    
-     R(13C)              	1.10276e-002	        -13.647  permil    
-     R(14C)              	6.88762e-013	         58.574  pmc       
-     R(18O) H2O(l)       	1.99518e-003	         -4.997  permil    
-     R(18O) OH-          	1.92121e-003	        -41.884  permil    
-     R(18O) H3O+         	2.04132e-003	         18.011  permil    
-     R(18O) O2(aq)       	1.99518e-003	         -4.997  permil    
-     R(13C) CO2(aq)      	1.09487e-002	        -20.706  permil    
-     R(14C) CO2(aq)      	6.78931e-013	         57.738  pmc       
-     R(18O) CO2(aq)      	2.07915e-003	         36.877  permil    
-     R(18O) HCO3-        	1.99518e-003	         -4.997  permil    
-     R(13C) HCO3-        	1.10440e-002	        -12.187  permil    
-     R(14C) HCO3-        	6.90796e-013	         58.747  pmc       
-     R(18O) CO3-2        	1.99518e-003	         -4.997  permil    
-     R(13C) CO3-2        	1.10281e-002	        -13.604  permil    
-     R(14C) CO3-2        	6.88815e-013	         58.578  pmc       
-     R(18O) Calcite      	2.05262e-003	         23.649  permil    
-     R(13C) Calcite      	1.10658e-002	         -10.23  permil    
-     R(14C) Calcite      	6.93535e-013	          58.98  pmc       
-
---------------------------------Isotope Alphas---------------------------------
-
-                                                              1000ln(Alpha)
-                                                         ----------------------
-     Isotope Ratio                   Solution alpha      Solution        25.0 C
-
-Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
-Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
-Alpha 18O O2(aq)/H2O(l)                           1  -2.2732e-009             0
-Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1  -3.2196e-012             0
-Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
-Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1  -1.5742e-009             0
-Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
-Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
-Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
-Alpha 13C Calcite/CO2(aq)                    1.0107        10.641        10.641
-Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	C                5.841e-003  5.824e-003
-	Ca               2.451e-003  2.444e-003
-	[13C]            6.441e-005  6.422e-005
-	[14C]            4.023e-015  4.011e-015
-	[18O]            1.109e-001  1.106e-001
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   6.989      Charge balance
-                                       pe  =  11.089      Adjusted to redox equilibrium
-                        Activity of water  =   0.998
-                           Ionic strength  =  7.138e-003
-                       Mass of water (kg)  =  9.971e-001
-                 Total alkalinity (eq/kg)  =  4.902e-003
-                       Total CO2 (mol/kg)  =  5.841e-003
-                      Temperature (deg C)  =  25.00
-                  Electrical balance (eq)  = -3.015e-015
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  30
-                                  Total H  = 1.110126e+002
-                                  Total O  = 5.540996e+001
-
-----------------------------Distribution of species----------------------------
-
-                                               Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
-
-   H3O+           1.111e-007  1.027e-007    -6.954    -6.989    -0.034     (0)  
-   OH-            1.063e-007  9.713e-008    -6.973    -7.013    -0.039     (0)  
-   H2O            5.556e+001  9.980e-001     1.745    -0.001     0.000     18.07
-C(-4)        0.000e+000
-   CH4            0.000e+000  0.000e+000  -123.225  -123.224     0.001     (0)  
-C(4)         5.841e-003
-   HCO3-          4.704e-003  4.304e-003    -2.328    -2.366    -0.039     (0)  
-   CO2            9.959e-004  9.976e-004    -3.002    -3.001     0.001     (0)  
-   CaHCO3+        9.933e-005  9.112e-005    -4.003    -4.040    -0.037     (0)  
-   HC[18O]O2-     9.385e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-     9.385e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   HCO2[18O]-     9.385e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   CaCO3          5.461e-006  5.470e-006    -5.263    -5.262     0.001     (0)  
-   CO[18O]        4.141e-006  4.148e-006    -5.383    -5.382     0.001     (0)  
-   CO3-2          2.802e-006  1.963e-006    -5.553    -5.707    -0.155     (0)  
-   CaHCO2[18O]+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaCO2[18O]     3.269e-008  3.274e-008    -7.486    -7.485     0.001     (0)  
-   HC[18O]O[18O]-  1.873e-008  1.713e-008    -7.728    -7.766    -0.039     (0)  
-   HCO[18O]2-     1.873e-008  1.713e-008    -7.728    -7.766    -0.039     (0)  
-   HC[18O]2O-     1.873e-008  1.713e-008    -7.728    -7.766    -0.039     (0)  
-   CO2[18O]-2     1.677e-008  1.175e-008    -7.776    -7.930    -0.155     (0)  
-Ca           2.451e-003
-   Ca+2           2.345e-003  1.659e-003    -2.630    -2.780    -0.150     (0)  
-   CaHCO3+        9.933e-005  9.112e-005    -4.003    -4.040    -0.037     (0)  
-   CaCO3          5.461e-006  5.470e-006    -5.263    -5.262     0.001     (0)  
-   CaH[13C]O3+    1.097e-006  1.006e-006    -5.960    -5.997    -0.037     (0)  
-   CaHCO2[18O]+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   Ca[13C]O3      6.023e-008  6.033e-008    -7.220    -7.219     0.001     (0)  
-   CaCO2[18O]     3.269e-008  3.274e-008    -7.486    -7.485     0.001     (0)  
-H(0)         9.919e-040
-   H2             4.960e-040  4.968e-040   -39.305   -39.304     0.001     (0)  
-O(0)         3.372e-014
-   O2             1.680e-014  1.682e-014   -13.775   -13.774     0.001     (0)  
-   O[18O]         6.702e-017  6.713e-017   -16.174   -16.173     0.001     (0)  
-[13C](-4)    0.000e+000
-   [13C]H4        0.000e+000  0.000e+000  -125.186  -125.185     0.001     (0)  
-[13C](4)     6.441e-005
-   H[13C]O3-      5.195e-005  4.753e-005    -4.284    -4.323    -0.039     (0)  
-   [13C]O2        1.090e-005  1.092e-005    -4.962    -4.962     0.001     (0)  
-   CaH[13C]O3+    1.097e-006  1.006e-006    -5.960    -5.997    -0.037     (0)  
-   H[13C][18O]O2-  1.037e-007  9.483e-008    -6.984    -7.023    -0.039     (0)  
-   H[13C]O[18O]O-  1.037e-007  9.483e-008    -6.984    -7.023    -0.039     (0)  
-   H[13C]O2[18O]-  1.037e-007  9.483e-008    -6.984    -7.023    -0.039     (0)  
-   Ca[13C]O3      6.023e-008  6.033e-008    -7.220    -7.219     0.001     (0)  
-   [13C]O[18O]    4.534e-008  4.542e-008    -7.343    -7.343     0.001     (0)  
-   [13C]O3-2      3.090e-008  2.164e-008    -7.510    -7.665    -0.155     (0)  
-   CaH[13C][18O]O2+  2.189e-009  2.008e-009    -8.660    -8.697    -0.037     (0)  
-   CaH[13C]O2[18O]+  2.189e-009  2.008e-009    -8.660    -8.697    -0.037     (0)  
-   CaH[13C]O[18O]O+  2.189e-009  2.008e-009    -8.660    -8.697    -0.037     (0)  
-   Ca[13C]O2[18O]  3.605e-010  3.611e-010    -9.443    -9.442     0.001     (0)  
-   H[13C][18O]O[18O]-  2.068e-010  1.892e-010    -9.684    -9.723    -0.039     (0)  
-   H[13C][18O]2O-  2.068e-010  1.892e-010    -9.684    -9.723    -0.039     (0)  
-   H[13C]O[18O]2-  2.068e-010  1.892e-010    -9.684    -9.723    -0.039     (0)  
-   [13C]O2[18O]-2  1.849e-010  1.295e-010    -9.733    -9.888    -0.155     (0)  
-[14C](-4)    0.000e+000
-   [14C]H4        0.000e+000  0.000e+000  -135.393  -135.393     0.001     (0)  
-[14C](4)     4.023e-015
-   H[14C]O3-      3.250e-015  2.973e-015   -14.488   -14.527    -0.039     (0)  
-   [14C]O2        6.762e-016  6.773e-016   -15.170   -15.169     0.001     (0)  
-   CaH[14C]O3+    6.862e-017  6.295e-017   -16.164   -16.201    -0.037     (0)  
-   H[14C][18O]O2-  6.483e-018  5.931e-018   -17.188   -17.227    -0.039     (0)  
-   H[14C]O[18O]O-  6.483e-018  5.931e-018   -17.188   -17.227    -0.039     (0)  
-   H[14C]O2[18O]-  6.483e-018  5.931e-018   -17.188   -17.227    -0.039     (0)  
-   Ca[14C]O3      3.762e-018  3.768e-018   -17.425   -17.424     0.001     (0)  
-   [14C]O[18O]    2.812e-018  2.816e-018   -17.551   -17.550     0.001     (0)  
-   [14C]O3-2      1.930e-018  1.352e-018   -17.715   -17.869    -0.155     (0)  
-   CaH[14C]O2[18O]+  1.369e-019  1.256e-019   -18.864   -18.901    -0.037     (0)  
-   CaH[14C][18O]O2+  1.369e-019  1.256e-019   -18.864   -18.901    -0.037     (0)  
-   CaH[14C]O[18O]O+  1.369e-019  1.256e-019   -18.864   -18.901    -0.037     (0)  
-   Ca[14C]O2[18O]  2.252e-020  2.255e-020   -19.648   -19.647     0.001     (0)  
-   H[14C]O[18O]2-  1.294e-020  1.183e-020   -19.888   -19.927    -0.039     (0)  
-   H[14C][18O]2O-  1.294e-020  1.183e-020   -19.888   -19.927    -0.039     (0)  
-   H[14C][18O]O[18O]-  1.294e-020  1.183e-020   -19.888   -19.927    -0.039     (0)  
-   [14C]O2[18O]-2  1.155e-020  8.092e-021   -19.937   -20.092    -0.155     (0)  
-[18O](-2)    1.109e-001
-   H2[18O]        1.108e-001  1.991e-003    -0.955    -2.701    -1.746     (0)  
-   HCO2[18O]-     9.385e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   HC[18O]O2-     9.385e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-     9.385e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   CO[18O]        4.141e-006  4.148e-006    -5.383    -5.382     0.001     (0)  
-   CaHCO2[18O]+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-[18O](0)     6.715e-017
-   O[18O]         6.702e-017  6.713e-017   -16.174   -16.173     0.001     (0)  
-   [18O]2         6.686e-020  6.697e-020   -19.175   -19.174     0.001     (0)  
-
-------------------------------Saturation indices-------------------------------
-
-	Phase               SI   log IAP   log K(298 K,   1 atm)
-
-	[13C][18O]2(g)   -8.86    -10.36   -1.50  [13C][18O]2
-	[13C]H4(g)     -122.32   -125.18   -2.86  [13C]H4
-	[13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
-	[13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
-	[14C][18O]2(g)  -19.07    -20.57   -1.50  [14C][18O]2
-	[14C]H4(g)     -132.53   -135.39   -2.86  [14C]H4
-	[14C]O2(g)      -13.70    -15.17   -1.47  [14C]O2
-	[14C]O[18O](g)  -16.08    -17.87   -1.79  [14C]O[18O]
-	[18O]2(g)       -16.88    -19.17   -2.29  [18O]2
-	C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
-	Ca[13C][18O]3(s) -10.03     -1.87    8.16  Ca[13C][18O]3
-	Ca[13C]O2[18O](s)  -4.17      3.53    7.71  Ca[13C]O2[18O]
-	Ca[13C]O3(s)     -1.96      6.23    8.20  Ca[13C]O3
-	Ca[13C]O[18O]2(s)  -6.86      0.83    7.69  Ca[13C]O[18O]2
-	Ca[14C][18O]3(s) -20.23    -12.07    8.15  Ca[14C][18O]3
-	Ca[14C]O2[18O](s) -14.38     -6.67    7.70  Ca[14C]O2[18O]
-	Ca[14C]O3(s)    -12.17     -3.97    8.19  Ca[14C]O3
-	Ca[14C]O[18O]2(s) -17.06     -9.37    7.69  Ca[14C]O[18O]2
-	CaC[18O]3(s)     -8.07      0.09    8.16  CaC[18O]3
-	CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
-	CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
-	Calcite          -0.01     -8.49   -8.48  CaCO3
-	CH4(g)         -120.36   -123.22   -2.86  CH4
-	CO2(g)           -1.53     -3.00   -1.47  CO2
-	CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-	H2(g)           -36.15    -39.30   -3.15  H2
-	H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
-	H2O(g)           -1.51     -0.00    1.51  H2O
-	O2(g)           -10.88    -13.77   -2.89  O2
-	O[18O](g)       -13.58    -16.47   -2.89  O[18O]
-
-
-------------------
-End of simulation.
-------------------
-
--------------------------------------
-Reading input data for simulation 13.
--------------------------------------
-
-	USE solution 1	
-	USE solid_solution 1	
-	USE reaction 1	
-	SAVE solution 1	        
-	END	
------------------------------------------
-Beginning of batch-reaction calculations.
------------------------------------------
-
-Reaction step 1.
-
-Using solution 1.	Solution after simulation 12.
-Using solid solution assemblage 1.	With [14C]
-Using reaction 1.	
-
-Reaction 1.	
-
-	 5.000e-004 moles of the following reaction have been added:
-
-	                 Relative
-	Reactant            moles
-
-	CaCO2[18O](s)        0.00608
-	CaCO[18O]2(s)        0.00001
-	CaC[18O]3(s)         0.00000
-	Ca[13C]O2[18O](s)      0.00007
-	Ca[13C]O3(s)         0.01101
-	Ca[13C]O[18O]2(s)      0.00000
-	Ca[13C][18O]3(s)      0.00000
-	Calcite              0.98283
-
-	                 Relative
-	Element             moles
-	C                    0.98893
-	Ca                   1.00000
-	O                    2.99384
-	[13C]                0.01108
-	[18O]                0.00618
-
-----------------------------------User print-----------------------------------
-
-Calcite added:   3.0000e-003 
-
---------------------------------Solid solutions--------------------------------
-
-
-Solid solution                Component        Moles  Delta moles   Mole fract
-
-Calcite                                    5.00e-004
-                                Calcite    4.91e-004    4.91e-004    9.83e-001
-                          CaCO2[18O](s)    3.03e-006    3.03e-006    6.05e-003
-                          CaCO[18O]2(s)    6.21e-009    6.21e-009    1.24e-005
-                           CaC[18O]3(s)    4.25e-012    4.25e-012    8.50e-009
-                           Ca[13C]O3(s)    5.44e-006    5.44e-006    1.09e-002
-                      Ca[13C]O2[18O](s)    3.35e-008    3.35e-008    6.70e-005
-                      Ca[13C]O[18O]2(s)    6.88e-011    6.88e-011    1.38e-007
-                       Ca[13C][18O]3(s)    4.71e-014    4.71e-014    9.42e-011
-                           Ca[14C]O3(s)    3.14e-016    3.14e-016    6.28e-013
-                      Ca[14C]O2[18O](s)    1.93e-018    1.93e-018    3.87e-015
-                      Ca[14C]O[18O]2(s)    3.97e-021    3.97e-021    7.94e-018
-                       Ca[14C][18O]3(s)    2.72e-024    2.71e-024    5.43e-021
-
---------------------------------Isotope Ratios---------------------------------
-
-            Isotope Ratio	       Ratio	    Input Units
-
-     R(18O)              	1.99518e-003	        -4.9954  permil    
-     R(13C)              	1.10384e-002	        -12.685  permil    
-     R(14C)              	6.34513e-013	          53.96  pmc       
-     R(18O) H2O(l)       	1.99518e-003	        -4.9969  permil    
-     R(18O) OH-          	1.92121e-003	        -41.884  permil    
-     R(18O) H3O+         	2.04132e-003	         18.011  permil    
-     R(18O) O2(aq)       	1.99518e-003	        -4.9969  permil    
-     R(13C) CO2(aq)      	1.09594e-002	        -19.751  permil    
-     R(14C) CO2(aq)      	6.25457e-013	          53.19  pmc       
-     R(18O) CO2(aq)      	2.07915e-003	         36.877  permil    
-     R(18O) HCO3-        	1.99518e-003	        -4.9969  permil    
-     R(13C) HCO3-        	1.10547e-002	        -11.223  permil    
-     R(14C) HCO3-        	6.36387e-013	          54.12  pmc       
-     R(18O) CO3-2        	1.99518e-003	        -4.9969  permil    
-     R(13C) CO3-2        	1.10389e-002	        -12.642  permil    
-     R(14C) CO3-2        	6.34562e-013	         53.964  pmc       
-     R(18O) Calcite      	2.05262e-003	         23.649  permil    
-     R(13C) Calcite      	1.10766e-002	        -9.2642  permil    
-     R(14C) Calcite      	6.38911e-013	         54.334  pmc       
-
---------------------------------Isotope Alphas---------------------------------
-
-                                                              1000ln(Alpha)
-                                                         ----------------------
-     Isotope Ratio                   Solution alpha      Solution        25.0 C
-
-Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
-Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
-Alpha 18O O2(aq)/H2O(l)                           1  -2.2852e-009             0
-Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1  -2.7756e-012             0
-Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
-Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1  -1.7063e-009             0
-Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
-Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
-Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
-Alpha 13C Calcite/CO2(aq)                    1.0107        10.641        10.641
-Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	C                5.841e-003  5.823e-003
-	Ca               2.451e-003  2.444e-003
-	[13C]            6.447e-005  6.428e-005
-	[14C]            3.706e-015  3.695e-015
-	[18O]            1.109e-001  1.106e-001
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   6.989      Charge balance
-                                       pe  =  11.126      Adjusted to redox equilibrium
-                        Activity of water  =   0.998
-                           Ionic strength  =  7.138e-003
-                       Mass of water (kg)  =  9.971e-001
-                 Total alkalinity (eq/kg)  =  4.902e-003
-                       Total CO2 (mol/kg)  =  5.841e-003
-                      Temperature (deg C)  =  25.00
-                  Electrical balance (eq)  = -3.009e-015
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  25
-                                  Total H  = 1.110126e+002
-                                  Total O  = 5.540996e+001
-
-----------------------------Distribution of species----------------------------
-
-                                               Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
-
-   H3O+           1.111e-007  1.027e-007    -6.954    -6.989    -0.034     (0)  
-   OH-            1.063e-007  9.713e-008    -6.973    -7.013    -0.039     (0)  
-   H2O            5.556e+001  9.980e-001     1.745    -0.001     0.000     18.07
-C(-4)        0.000e+000
-   CH4            0.000e+000  0.000e+000  -123.523  -123.523     0.001     (0)  
-C(4)         5.841e-003
-   HCO3-          4.704e-003  4.304e-003    -2.328    -2.366    -0.039     (0)  
-   CO2            9.959e-004  9.975e-004    -3.002    -3.001     0.001     (0)  
-   CaHCO3+        9.933e-005  9.112e-005    -4.003    -4.040    -0.037     (0)  
-   HCO[18O]O-     9.385e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   HCO2[18O]-     9.385e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   HC[18O]O2-     9.385e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   CaCO3          5.461e-006  5.470e-006    -5.263    -5.262     0.001     (0)  
-   CO[18O]        4.141e-006  4.148e-006    -5.383    -5.382     0.001     (0)  
-   CO3-2          2.801e-006  1.963e-006    -5.553    -5.707    -0.155     (0)  
-   CaHCO2[18O]+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaCO2[18O]     3.269e-008  3.274e-008    -7.486    -7.485     0.001     (0)  
-   HC[18O]O[18O]-  1.873e-008  1.713e-008    -7.728    -7.766    -0.039     (0)  
-   HCO[18O]2-     1.873e-008  1.713e-008    -7.728    -7.766    -0.039     (0)  
-   HC[18O]2O-     1.873e-008  1.713e-008    -7.728    -7.766    -0.039     (0)  
-   CO2[18O]-2     1.677e-008  1.175e-008    -7.776    -7.930    -0.155     (0)  
-Ca           2.451e-003
-   Ca+2           2.345e-003  1.659e-003    -2.630    -2.780    -0.150     (0)  
-   CaHCO3+        9.933e-005  9.112e-005    -4.003    -4.040    -0.037     (0)  
-   CaCO3          5.461e-006  5.470e-006    -5.263    -5.262     0.001     (0)  
-   CaH[13C]O3+    1.098e-006  1.007e-006    -5.959    -5.997    -0.037     (0)  
-   CaHCO2[18O]+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   Ca[13C]O3      6.028e-008  6.038e-008    -7.220    -7.219     0.001     (0)  
-   CaCO2[18O]     3.269e-008  3.274e-008    -7.486    -7.485     0.001     (0)  
-H(0)         8.355e-040
-   H2             4.177e-040  4.184e-040   -39.379   -39.378     0.001     (0)  
-O(0)         4.754e-014
-   O2             2.367e-014  2.371e-014   -13.626   -13.625     0.001     (0)  
-   O[18O]         9.447e-017  9.462e-017   -16.025   -16.024     0.001     (0)  
-[13C](-4)    0.000e+000
-   [13C]H4        0.000e+000  0.000e+000  -125.483  -125.483     0.001     (0)  
-[13C](4)     6.447e-005
-   H[13C]O3-      5.200e-005  4.757e-005    -4.284    -4.323    -0.039     (0)  
-   [13C]O2        1.091e-005  1.093e-005    -4.962    -4.961     0.001     (0)  
-   CaH[13C]O3+    1.098e-006  1.007e-006    -5.959    -5.997    -0.037     (0)  
-   H[13C]O[18O]O-  1.038e-007  9.492e-008    -6.984    -7.023    -0.039     (0)  
-   H[13C]O2[18O]-  1.038e-007  9.492e-008    -6.984    -7.023    -0.039     (0)  
-   H[13C][18O]O2-  1.038e-007  9.492e-008    -6.984    -7.023    -0.039     (0)  
-   Ca[13C]O3      6.028e-008  6.038e-008    -7.220    -7.219     0.001     (0)  
-   [13C]O[18O]    4.539e-008  4.546e-008    -7.343    -7.342     0.001     (0)  
-   [13C]O3-2      3.093e-008  2.166e-008    -7.510    -7.664    -0.155     (0)  
-   CaH[13C]O2[18O]+  2.191e-009  2.010e-009    -8.659    -8.697    -0.037     (0)  
-   CaH[13C]O[18O]O+  2.191e-009  2.010e-009    -8.659    -8.697    -0.037     (0)  
-   CaH[13C][18O]O2+  2.191e-009  2.010e-009    -8.659    -8.697    -0.037     (0)  
-   Ca[13C]O2[18O]  3.608e-010  3.614e-010    -9.443    -9.442     0.001     (0)  
-   H[13C][18O]O[18O]-  2.070e-010  1.894e-010    -9.684    -9.723    -0.039     (0)  
-   H[13C][18O]2O-  2.070e-010  1.894e-010    -9.684    -9.723    -0.039     (0)  
-   H[13C]O[18O]2-  2.070e-010  1.894e-010    -9.684    -9.723    -0.039     (0)  
-   [13C]O2[18O]-2  1.851e-010  1.297e-010    -9.733    -9.887    -0.155     (0)  
-[14C](-4)    0.000e+000
-   [14C]H4        0.000e+000  0.000e+000  -135.727  -135.726     0.001     (0)  
-[14C](4)     3.706e-015
-   H[14C]O3-      2.994e-015  2.739e-015   -14.524   -14.562    -0.039     (0)  
-   [14C]O2        6.229e-016  6.239e-016   -15.206   -15.205     0.001     (0)  
-   CaH[14C]O3+    6.321e-017  5.799e-017   -16.199   -16.237    -0.037     (0)  
-   H[14C][18O]O2-  5.973e-018  5.464e-018   -17.224   -17.262    -0.039     (0)  
-   H[14C]O[18O]O-  5.973e-018  5.464e-018   -17.224   -17.262    -0.039     (0)  
-   H[14C]O2[18O]-  5.973e-018  5.464e-018   -17.224   -17.262    -0.039     (0)  
-   Ca[14C]O3      3.465e-018  3.471e-018   -17.460   -17.460     0.001     (0)  
-   [14C]O[18O]    2.590e-018  2.594e-018   -17.587   -17.586     0.001     (0)  
-   [14C]O3-2      1.778e-018  1.245e-018   -17.750   -17.905    -0.155     (0)  
-   CaH[14C]O2[18O]+  1.261e-019  1.157e-019   -18.899   -18.937    -0.037     (0)  
-   CaH[14C][18O]O2+  1.261e-019  1.157e-019   -18.899   -18.937    -0.037     (0)  
-   CaH[14C]O[18O]O+  1.261e-019  1.157e-019   -18.899   -18.937    -0.037     (0)  
-   Ca[14C]O2[18O]  2.074e-020  2.078e-020   -19.683   -19.682     0.001     (0)  
-   H[14C][18O]2O-  1.192e-020  1.090e-020   -19.924   -19.962    -0.039     (0)  
-   H[14C][18O]O[18O]-  1.192e-020  1.090e-020   -19.924   -19.962    -0.039     (0)  
-   H[14C]O[18O]2-  1.192e-020  1.090e-020   -19.924   -19.962    -0.039     (0)  
-   [14C]O2[18O]-2  1.064e-020  7.454e-021   -19.973   -20.128    -0.155     (0)  
-[18O](-2)    1.109e-001
-   H2[18O]        1.108e-001  1.991e-003    -0.955    -2.701    -1.746     (0)  
-   HCO2[18O]-     9.385e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   HC[18O]O2-     9.385e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-     9.385e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   CO[18O]        4.141e-006  4.148e-006    -5.383    -5.382     0.001     (0)  
-   CaHCO2[18O]+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-[18O](0)     9.466e-017
-   O[18O]         9.447e-017  9.462e-017   -16.025   -16.024     0.001     (0)  
-   [18O]2         9.424e-020  9.440e-020   -19.026   -19.025     0.001     (0)  
-
-------------------------------Saturation indices-------------------------------
-
-	Phase               SI   log IAP   log K(298 K,   1 atm)
-
-	[13C][18O]2(g)   -8.86    -10.36   -1.50  [13C][18O]2
-	[13C]H4(g)     -122.62   -125.48   -2.86  [13C]H4
-	[13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
-	[13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
-	[14C][18O]2(g)  -19.10    -20.60   -1.50  [14C][18O]2
-	[14C]H4(g)     -132.87   -135.73   -2.86  [14C]H4
-	[14C]O2(g)      -13.74    -15.20   -1.47  [14C]O2
-	[14C]O[18O](g)  -16.12    -17.90   -1.79  [14C]O[18O]
-	[18O]2(g)       -16.73    -19.03   -2.29  [18O]2
-	C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
-	Ca[13C][18O]3(s) -10.03     -1.87    8.16  Ca[13C][18O]3
-	Ca[13C]O2[18O](s)  -4.17      3.53    7.71  Ca[13C]O2[18O]
-	Ca[13C]O3(s)     -1.96      6.23    8.20  Ca[13C]O3
-	Ca[13C]O[18O]2(s)  -6.86      0.83    7.69  Ca[13C]O[18O]2
-	Ca[14C][18O]3(s) -20.27    -12.11    8.15  Ca[14C][18O]3
-	Ca[14C]O2[18O](s) -14.41     -6.71    7.70  Ca[14C]O2[18O]
-	Ca[14C]O3(s)    -12.20     -4.01    8.19  Ca[14C]O3
-	Ca[14C]O[18O]2(s) -17.10     -9.41    7.69  Ca[14C]O[18O]2
-	CaC[18O]3(s)     -8.07      0.09    8.16  CaC[18O]3
-	CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
-	CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
-	Calcite          -0.01     -8.49   -8.48  CaCO3
-	CH4(g)         -120.66   -123.52   -2.86  CH4
-	CO2(g)           -1.53     -3.00   -1.47  CO2
-	CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-	H2(g)           -36.23    -39.38   -3.15  H2
-	H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
-	H2O(g)           -1.51     -0.00    1.51  H2O
-	O2(g)           -10.73    -13.63   -2.89  O2
-	O[18O](g)       -13.43    -16.33   -2.89  O[18O]
-
-
-------------------
-End of simulation.
-------------------
-
--------------------------------------
-Reading input data for simulation 14.
--------------------------------------
-
-	USE solution 1	
-	USE solid_solution 1	
-	USE reaction 1	
-	SAVE solution 1	        
-	END	
------------------------------------------
-Beginning of batch-reaction calculations.
------------------------------------------
-
-Reaction step 1.
-
-Using solution 1.	Solution after simulation 13.
-Using solid solution assemblage 1.	With [14C]
-Using reaction 1.	
-
-Reaction 1.	
-
-	 5.000e-004 moles of the following reaction have been added:
-
-	                 Relative
-	Reactant            moles
-
-	CaCO2[18O](s)        0.00608
-	CaCO[18O]2(s)        0.00001
-	CaC[18O]3(s)         0.00000
-	Ca[13C]O2[18O](s)      0.00007
-	Ca[13C]O3(s)         0.01101
-	Ca[13C]O[18O]2(s)      0.00000
-	Ca[13C][18O]3(s)      0.00000
-	Calcite              0.98283
-
-	                 Relative
-	Element             moles
-	C                    0.98893
-	Ca                   1.00000
-	O                    2.99384
-	[13C]                0.01108
-	[18O]                0.00618
-
-----------------------------------User print-----------------------------------
-
-Calcite added:   3.5000e-003 
-
---------------------------------Solid solutions--------------------------------
-
-
-Solid solution                Component        Moles  Delta moles   Mole fract
-
-Calcite                                    5.00e-004
-                                Calcite    4.91e-004    4.91e-004    9.83e-001
-                          CaCO2[18O](s)    3.03e-006    3.03e-006    6.05e-003
-                          CaCO[18O]2(s)    6.21e-009    6.21e-009    1.24e-005
-                           CaC[18O]3(s)    4.25e-012    4.25e-012    8.50e-009
-                           Ca[13C]O3(s)    5.45e-006    5.45e-006    1.09e-002
-                      Ca[13C]O2[18O](s)    3.36e-008    3.36e-008    6.71e-005
-                      Ca[13C]O[18O]2(s)    6.89e-011    6.89e-011    1.38e-007
-                       Ca[13C][18O]3(s)    4.71e-014    4.71e-014    9.42e-011
-                           Ca[14C]O3(s)    2.89e-016    2.89e-016    5.79e-013
-                      Ca[14C]O2[18O](s)    1.78e-018    1.78e-018    3.56e-015
-                      Ca[14C]O[18O]2(s)    3.66e-021    3.66e-021    7.31e-018
-                       Ca[14C][18O]3(s)    2.50e-024    2.50e-024    5.00e-021
-
---------------------------------Isotope Ratios---------------------------------
-
-            Isotope Ratio	       Ratio	    Input Units
-
-     R(18O)              	1.99518e-003	        -4.9952  permil    
-     R(13C)              	1.10483e-002	        -11.798  permil    
-     R(14C)              	5.84537e-013	          49.71  pmc       
-     R(18O) H2O(l)       	1.99518e-003	        -4.9968  permil    
-     R(18O) OH-          	1.92121e-003	        -41.884  permil    
-     R(18O) H3O+         	2.04132e-003	         18.011  permil    
-     R(18O) O2(aq)       	1.99518e-003	        -4.9968  permil    
-     R(13C) CO2(aq)      	1.09692e-002	         -18.87  permil    
-     R(14C) CO2(aq)      	5.76194e-013	         49.001  pmc       
-     R(18O) CO2(aq)      	2.07915e-003	         36.877  permil    
-     R(18O) HCO3-        	1.99518e-003	        -4.9968  permil    
-     R(13C) HCO3-        	1.10647e-002	        -10.334  permil    
-     R(14C) HCO3-        	5.86263e-013	         49.857  pmc       
-     R(18O) CO3-2        	1.99518e-003	        -4.9968  permil    
-     R(13C) CO3-2        	1.10488e-002	        -11.755  permil    
-     R(14C) CO3-2        	5.84582e-013	         49.714  pmc       
-     R(18O) Calcite      	2.05262e-003	         23.649  permil    
-     R(13C) Calcite      	1.10866e-002	        -8.3742  permil    
-     R(14C) Calcite      	5.88588e-013	         50.055  pmc       
-
---------------------------------Isotope Alphas---------------------------------
-
-                                                              1000ln(Alpha)
-                                                         ----------------------
-     Isotope Ratio                   Solution alpha      Solution        25.0 C
-
-Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
-Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
-Alpha 18O O2(aq)/H2O(l)                           1  -2.2577e-009             0
-Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1  -3.6637e-012             0
-Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
-Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1   -1.724e-009             0
-Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
-Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
-Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
-Alpha 13C Calcite/CO2(aq)                    1.0107        10.641        10.641
-Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	C                5.840e-003  5.823e-003
-	Ca               2.451e-003  2.444e-003
-	[13C]            6.453e-005  6.434e-005
-	[14C]            3.414e-015  3.404e-015
-	[18O]            1.109e-001  1.106e-001
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   6.989      Charge balance
-                                       pe  =  11.086      Adjusted to redox equilibrium
-                        Activity of water  =   0.998
-                           Ionic strength  =  7.138e-003
-                       Mass of water (kg)  =  9.971e-001
-                 Total alkalinity (eq/kg)  =  4.902e-003
-                       Total CO2 (mol/kg)  =  5.840e-003
-                      Temperature (deg C)  =  25.00
-                  Electrical balance (eq)  = -3.005e-015
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  30
-                                  Total H  = 1.110126e+002
-                                  Total O  = 5.540996e+001
-
-----------------------------Distribution of species----------------------------
-
-                                               Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
-
-   H3O+           1.111e-007  1.027e-007    -6.954    -6.989    -0.034     (0)  
-   OH-            1.063e-007  9.713e-008    -6.973    -7.013    -0.039     (0)  
-   H2O            5.556e+001  9.980e-001     1.745    -0.001     0.000     18.07
-C(-4)        0.000e+000
-   CH4            0.000e+000  0.000e+000  -123.197  -123.196     0.001     (0)  
-C(4)         5.840e-003
-   HCO3-          4.704e-003  4.304e-003    -2.328    -2.366    -0.039     (0)  
-   CO2            9.959e-004  9.975e-004    -3.002    -3.001     0.001     (0)  
-   CaHCO3+        9.933e-005  9.112e-005    -4.003    -4.040    -0.037     (0)  
-   HCO2[18O]-     9.385e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   HC[18O]O2-     9.385e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-     9.385e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   CaCO3          5.461e-006  5.470e-006    -5.263    -5.262     0.001     (0)  
-   CO[18O]        4.141e-006  4.148e-006    -5.383    -5.382     0.001     (0)  
-   CO3-2          2.801e-006  1.963e-006    -5.553    -5.707    -0.155     (0)  
-   CaHCO2[18O]+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaCO2[18O]     3.269e-008  3.274e-008    -7.486    -7.485     0.001     (0)  
-   HC[18O]O[18O]-  1.873e-008  1.713e-008    -7.728    -7.766    -0.039     (0)  
-   HCO[18O]2-     1.873e-008  1.713e-008    -7.728    -7.766    -0.039     (0)  
-   HC[18O]2O-     1.873e-008  1.713e-008    -7.728    -7.766    -0.039     (0)  
-   CO2[18O]-2     1.677e-008  1.175e-008    -7.776    -7.930    -0.155     (0)  
-Ca           2.451e-003
-   Ca+2           2.345e-003  1.659e-003    -2.630    -2.780    -0.150     (0)  
-   CaHCO3+        9.933e-005  9.112e-005    -4.003    -4.040    -0.037     (0)  
-   CaCO3          5.461e-006  5.470e-006    -5.263    -5.262     0.001     (0)  
-   CaH[13C]O3+    1.099e-006  1.008e-006    -5.959    -5.996    -0.037     (0)  
-   CaHCO2[18O]+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   Ca[13C]O3      6.034e-008  6.044e-008    -7.219    -7.219     0.001     (0)  
-   CaCO2[18O]     3.269e-008  3.274e-008    -7.486    -7.485     0.001     (0)  
-H(0)         1.008e-039
-   H2             5.040e-040  5.048e-040   -39.298   -39.297     0.001     (0)  
-O(0)         3.266e-014
-   O2             1.626e-014  1.629e-014   -13.789   -13.788     0.001     (0)  
-   O[18O]         6.490e-017  6.501e-017   -16.188   -16.187     0.001     (0)  
-[13C](-4)    0.000e+000
-   [13C]H4        0.000e+000  0.000e+000  -125.157  -125.156     0.001     (0)  
-[13C](4)     6.453e-005
-   H[13C]O3-      5.205e-005  4.762e-005    -4.284    -4.322    -0.039     (0)  
-   [13C]O2        1.092e-005  1.094e-005    -4.962    -4.961     0.001     (0)  
-   CaH[13C]O3+    1.099e-006  1.008e-006    -5.959    -5.996    -0.037     (0)  
-   H[13C]O2[18O]-  1.038e-007  9.500e-008    -6.984    -7.022    -0.039     (0)  
-   H[13C][18O]O2-  1.038e-007  9.500e-008    -6.984    -7.022    -0.039     (0)  
-   H[13C]O[18O]O-  1.038e-007  9.500e-008    -6.984    -7.022    -0.039     (0)  
-   Ca[13C]O3      6.034e-008  6.044e-008    -7.219    -7.219     0.001     (0)  
-   [13C]O[18O]    4.543e-008  4.550e-008    -7.343    -7.342     0.001     (0)  
-   [13C]O3-2      3.095e-008  2.168e-008    -7.509    -7.664    -0.155     (0)  
-   CaH[13C]O[18O]O+  2.193e-009  2.012e-009    -8.659    -8.696    -0.037     (0)  
-   CaH[13C][18O]O2+  2.193e-009  2.012e-009    -8.659    -8.696    -0.037     (0)  
-   CaH[13C]O2[18O]+  2.193e-009  2.012e-009    -8.659    -8.696    -0.037     (0)  
-   Ca[13C]O2[18O]  3.612e-010  3.618e-010    -9.442    -9.442     0.001     (0)  
-   H[13C][18O]O[18O]-  2.072e-010  1.896e-010    -9.684    -9.722    -0.039     (0)  
-   H[13C][18O]2O-  2.072e-010  1.896e-010    -9.684    -9.722    -0.039     (0)  
-   H[13C]O[18O]2-  2.072e-010  1.896e-010    -9.684    -9.722    -0.039     (0)  
-   [13C]O2[18O]-2  1.853e-010  1.298e-010    -9.732    -9.887    -0.155     (0)  
-[14C](-4)    0.000e+000
-   [14C]H4        0.000e+000  0.000e+000  -135.437  -135.436     0.001     (0)  
-[14C](4)     3.414e-015
-   H[14C]O3-      2.758e-015  2.523e-015   -14.559   -14.598    -0.039     (0)  
-   [14C]O2        5.738e-016  5.748e-016   -15.241   -15.241     0.001     (0)  
-   CaH[14C]O3+    5.823e-017  5.342e-017   -16.235   -16.272    -0.037     (0)  
-   H[14C][18O]O2-  5.502e-018  5.034e-018   -17.259   -17.298    -0.039     (0)  
-   H[14C]O[18O]O-  5.502e-018  5.034e-018   -17.259   -17.298    -0.039     (0)  
-   H[14C]O2[18O]-  5.502e-018  5.034e-018   -17.259   -17.298    -0.039     (0)  
-   Ca[14C]O3      3.192e-018  3.198e-018   -17.496   -17.495     0.001     (0)  
-   [14C]O[18O]    2.386e-018  2.390e-018   -17.622   -17.622     0.001     (0)  
-   [14C]O3-2      1.638e-018  1.147e-018   -17.786   -17.940    -0.155     (0)  
-   CaH[14C]O2[18O]+  1.162e-019  1.066e-019   -18.935   -18.972    -0.037     (0)  
-   CaH[14C][18O]O2+  1.162e-019  1.066e-019   -18.935   -18.972    -0.037     (0)  
-   CaH[14C]O[18O]O+  1.162e-019  1.066e-019   -18.935   -18.972    -0.037     (0)  
-   Ca[14C]O2[18O]  1.911e-020  1.914e-020   -19.719   -19.718     0.001     (0)  
-   H[14C][18O]O[18O]-  1.098e-020  1.004e-020   -19.959   -19.998    -0.039     (0)  
-   H[14C]O[18O]2-  1.098e-020  1.004e-020   -19.959   -19.998    -0.039     (0)  
-   H[14C][18O]2O-  1.098e-020  1.004e-020   -19.959   -19.998    -0.039     (0)  
-   [14C]O2[18O]-2  9.802e-021  6.867e-021   -20.009   -20.163    -0.155     (0)  
-[18O](-2)    1.109e-001
-   H2[18O]        1.108e-001  1.991e-003    -0.955    -2.701    -1.746     (0)  
-   HCO2[18O]-     9.385e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   HC[18O]O2-     9.385e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-     9.385e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   CO[18O]        4.141e-006  4.148e-006    -5.383    -5.382     0.001     (0)  
-   CaHCO2[18O]+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-[18O](0)     6.503e-017
-   O[18O]         6.490e-017  6.501e-017   -16.188   -16.187     0.001     (0)  
-   [18O]2         6.474e-020  6.485e-020   -19.189   -19.188     0.001     (0)  
-
-------------------------------Saturation indices-------------------------------
-
-	Phase               SI   log IAP   log K(298 K,   1 atm)
-
-	[13C][18O]2(g)   -8.86    -10.36   -1.50  [13C][18O]2
-	[13C]H4(g)     -122.30   -125.16   -2.86  [13C]H4
-	[13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
-	[13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
-	[14C][18O]2(g)  -19.14    -20.64   -1.50  [14C][18O]2
-	[14C]H4(g)     -132.58   -135.44   -2.86  [14C]H4
-	[14C]O2(g)      -13.77    -15.24   -1.47  [14C]O2
-	[14C]O[18O](g)  -16.15    -17.94   -1.79  [14C]O[18O]
-	[18O]2(g)       -16.90    -19.19   -2.29  [18O]2
-	C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
-	Ca[13C][18O]3(s) -10.03     -1.87    8.16  Ca[13C][18O]3
-	Ca[13C]O2[18O](s)  -4.17      3.53    7.71  Ca[13C]O2[18O]
-	Ca[13C]O3(s)     -1.96      6.23    8.20  Ca[13C]O3
-	Ca[13C]O[18O]2(s)  -6.86      0.83    7.69  Ca[13C]O[18O]2
-	Ca[14C][18O]3(s) -20.30    -12.15    8.15  Ca[14C][18O]3
-	Ca[14C]O2[18O](s) -14.45     -6.75    7.70  Ca[14C]O2[18O]
-	Ca[14C]O3(s)    -12.24     -4.05    8.19  Ca[14C]O3
-	Ca[14C]O[18O]2(s) -17.14     -9.45    7.69  Ca[14C]O[18O]2
-	CaC[18O]3(s)     -8.07      0.09    8.16  CaC[18O]3
-	CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
-	CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
-	Calcite          -0.01     -8.49   -8.48  CaCO3
-	CH4(g)         -120.34   -123.20   -2.86  CH4
-	CO2(g)           -1.53     -3.00   -1.47  CO2
-	CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-	H2(g)           -36.15    -39.30   -3.15  H2
-	H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
-	H2O(g)           -1.51     -0.00    1.51  H2O
-	O2(g)           -10.90    -13.79   -2.89  O2
-	O[18O](g)       -13.60    -16.49   -2.89  O[18O]
-
-
-------------------
-End of simulation.
-------------------
-
--------------------------------------
-Reading input data for simulation 15.
--------------------------------------
-
-	USE solution 1	
-	USE solid_solution 1	
-	USE reaction 1	
-	SAVE solution 1	        
-	END	
------------------------------------------
-Beginning of batch-reaction calculations.
------------------------------------------
-
-Reaction step 1.
-
-Using solution 1.	Solution after simulation 14.
-Using solid solution assemblage 1.	With [14C]
-Using reaction 1.	
-
-Reaction 1.	
-
-	 5.000e-004 moles of the following reaction have been added:
-
-	                 Relative
-	Reactant            moles
-
-	CaCO2[18O](s)        0.00608
-	CaCO[18O]2(s)        0.00001
-	CaC[18O]3(s)         0.00000
-	Ca[13C]O2[18O](s)      0.00007
-	Ca[13C]O3(s)         0.01101
-	Ca[13C]O[18O]2(s)      0.00000
-	Ca[13C][18O]3(s)      0.00000
-	Calcite              0.98283
-
-	                 Relative
-	Element             moles
-	C                    0.98893
-	Ca                   1.00000
-	O                    2.99384
-	[13C]                0.01108
-	[18O]                0.00618
-
-----------------------------------User print-----------------------------------
-
-Calcite added:   4.0000e-003 
-
---------------------------------Solid solutions--------------------------------
-
-
-Solid solution                Component        Moles  Delta moles   Mole fract
-
-Calcite                                    5.00e-004
-                                Calcite    4.91e-004    4.91e-004    9.83e-001
-                          CaCO2[18O](s)    3.03e-006    3.03e-006    6.05e-003
-                          CaCO[18O]2(s)    6.21e-009    6.21e-009    1.24e-005
-                           CaC[18O]3(s)    4.25e-012    4.25e-012    8.50e-009
-                           Ca[13C]O3(s)    5.45e-006    5.45e-006    1.09e-002
-                      Ca[13C]O2[18O](s)    3.36e-008    3.36e-008    6.72e-005
-                      Ca[13C]O[18O]2(s)    6.89e-011    6.89e-011    1.38e-007
-                       Ca[13C][18O]3(s)    4.72e-014    4.72e-014    9.43e-011
-                           Ca[14C]O3(s)    2.66e-016    2.66e-016    5.33e-013
-                      Ca[14C]O2[18O](s)    1.64e-018    1.64e-018    3.28e-015
-                      Ca[14C]O[18O]2(s)    3.37e-021    3.37e-021    6.74e-018
-                       Ca[14C][18O]3(s)    2.30e-024    2.30e-024    4.61e-021
-
---------------------------------Isotope Ratios---------------------------------
-
-            Isotope Ratio	       Ratio	    Input Units
-
-     R(18O)              	1.99518e-003	        -4.9951  permil    
-     R(13C)              	1.10574e-002	        -10.981  permil    
-     R(14C)              	5.38496e-013	         45.795  pmc       
-     R(18O) H2O(l)       	1.99518e-003	        -4.9966  permil    
-     R(18O) OH-          	1.92121e-003	        -41.884  permil    
-     R(18O) H3O+         	2.04132e-003	         18.011  permil    
-     R(18O) O2(aq)       	1.99518e-003	        -4.9966  permil    
-     R(13C) CO2(aq)      	1.09783e-002	        -18.059  permil    
-     R(14C) CO2(aq)      	5.30811e-013	         45.141  pmc       
-     R(18O) CO2(aq)      	2.07915e-003	         36.877  permil    
-     R(18O) HCO3-        	1.99518e-003	        -4.9966  permil    
-     R(13C) HCO3-        	1.10738e-002	        -9.5159  permil    
-     R(14C) HCO3-        	5.40087e-013	          45.93  pmc       
-     R(18O) CO3-2        	1.99518e-003	        -4.9966  permil    
-     R(13C) CO3-2        	1.10579e-002	        -10.937  permil    
-     R(14C) CO3-2        	5.38538e-013	         45.798  pmc       
-     R(18O) Calcite      	2.05262e-003	          23.65  permil    
-     R(13C) Calcite      	1.10957e-002	         -7.554  permil    
-     R(14C) Calcite      	5.42228e-013	         46.112  pmc       
-
---------------------------------Isotope Alphas---------------------------------
-
-                                                              1000ln(Alpha)
-                                                         ----------------------
-     Isotope Ratio                   Solution alpha      Solution        25.0 C
-
-Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
-Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
-Alpha 18O O2(aq)/H2O(l)                           1  -2.2545e-009             0
-Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1  -4.1078e-012             0
-Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
-Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1  -1.8298e-009             0
-Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
-Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
-Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
-Alpha 13C Calcite/CO2(aq)                    1.0107        10.641        10.641
-Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	C                5.840e-003  5.823e-003
-	Ca               2.451e-003  2.444e-003
-	[13C]            6.458e-005  6.439e-005
-	[14C]            3.145e-015  3.136e-015
-	[18O]            1.109e-001  1.106e-001
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   6.989      Charge balance
-                                       pe  =  11.042      Adjusted to redox equilibrium
-                        Activity of water  =   0.998
-                           Ionic strength  =  7.138e-003
-                       Mass of water (kg)  =  9.971e-001
-                 Total alkalinity (eq/kg)  =  4.902e-003
-                       Total CO2 (mol/kg)  =  5.840e-003
-                      Temperature (deg C)  =  25.00
-                  Electrical balance (eq)  = -2.990e-015
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  28
-                                  Total H  = 1.110126e+002
-                                  Total O  = 5.540996e+001
-
-----------------------------Distribution of species----------------------------
-
-                                               Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
-
-   H3O+           1.111e-007  1.027e-007    -6.954    -6.989    -0.034     (0)  
-   OH-            1.063e-007  9.713e-008    -6.973    -7.013    -0.039     (0)  
-   H2O            5.556e+001  9.980e-001     1.745    -0.001     0.000     18.07
-C(-4)        0.000e+000
-   CH4            0.000e+000  0.000e+000  -122.851  -122.850     0.001     (0)  
-C(4)         5.840e-003
-   HCO3-          4.704e-003  4.303e-003    -2.328    -2.366    -0.039     (0)  
-   CO2            9.959e-004  9.975e-004    -3.002    -3.001     0.001     (0)  
-   CaHCO3+        9.933e-005  9.112e-005    -4.003    -4.040    -0.037     (0)  
-   HC[18O]O2-     9.385e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-     9.385e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   HCO2[18O]-     9.385e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   CaCO3          5.461e-006  5.470e-006    -5.263    -5.262     0.001     (0)  
-   CO[18O]        4.141e-006  4.148e-006    -5.383    -5.382     0.001     (0)  
-   CO3-2          2.801e-006  1.963e-006    -5.553    -5.707    -0.155     (0)  
-   CaHCO2[18O]+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaCO2[18O]     3.269e-008  3.274e-008    -7.486    -7.485     0.001     (0)  
-   HC[18O]O[18O]-  1.873e-008  1.713e-008    -7.728    -7.766    -0.039     (0)  
-   HCO[18O]2-     1.873e-008  1.713e-008    -7.728    -7.766    -0.039     (0)  
-   HC[18O]2O-     1.873e-008  1.713e-008    -7.728    -7.766    -0.039     (0)  
-   CO2[18O]-2     1.677e-008  1.175e-008    -7.776    -7.930    -0.155     (0)  
-Ca           2.451e-003
-   Ca+2           2.345e-003  1.659e-003    -2.630    -2.780    -0.150     (0)  
-   CaHCO3+        9.933e-005  9.112e-005    -4.003    -4.040    -0.037     (0)  
-   CaCO3          5.461e-006  5.470e-006    -5.263    -5.262     0.001     (0)  
-   CaH[13C]O3+    1.100e-006  1.009e-006    -5.959    -5.996    -0.037     (0)  
-   CaHCO2[18O]+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   Ca[13C]O3      6.039e-008  6.049e-008    -7.219    -7.218     0.001     (0)  
-   CaCO2[18O]     3.269e-008  3.274e-008    -7.486    -7.485     0.001     (0)  
-H(0)         1.230e-039
-   H2             6.152e-040  6.162e-040   -39.211   -39.210     0.001     (0)  
-O(0)         2.192e-014
-   O2             1.092e-014  1.093e-014   -13.962   -13.961     0.001     (0)  
-   O[18O]         4.356e-017  4.363e-017   -16.361   -16.360     0.001     (0)  
-[13C](-4)    0.000e+000
-   [13C]H4        0.000e+000  0.000e+000  -124.810  -124.810     0.001     (0)  
-[13C](4)     6.458e-005
-   H[13C]O3-      5.209e-005  4.766e-005    -4.283    -4.322    -0.039     (0)  
-   [13C]O2        1.093e-005  1.095e-005    -4.961    -4.961     0.001     (0)  
-   CaH[13C]O3+    1.100e-006  1.009e-006    -5.959    -5.996    -0.037     (0)  
-   H[13C][18O]O2-  1.039e-007  9.508e-008    -6.983    -7.022    -0.039     (0)  
-   H[13C]O[18O]O-  1.039e-007  9.508e-008    -6.983    -7.022    -0.039     (0)  
-   H[13C]O2[18O]-  1.039e-007  9.508e-008    -6.983    -7.022    -0.039     (0)  
-   Ca[13C]O3      6.039e-008  6.049e-008    -7.219    -7.218     0.001     (0)  
-   [13C]O[18O]    4.546e-008  4.554e-008    -7.342    -7.342     0.001     (0)  
-   [13C]O3-2      3.098e-008  2.170e-008    -7.509    -7.664    -0.155     (0)  
-   CaH[13C][18O]O2+  2.195e-009  2.013e-009    -8.659    -8.696    -0.037     (0)  
-   CaH[13C]O2[18O]+  2.195e-009  2.013e-009    -8.659    -8.696    -0.037     (0)  
-   CaH[13C]O[18O]O+  2.195e-009  2.013e-009    -8.659    -8.696    -0.037     (0)  
-   Ca[13C]O2[18O]  3.615e-010  3.620e-010    -9.442    -9.441     0.001     (0)  
-   H[13C][18O]O[18O]-  2.074e-010  1.897e-010    -9.683    -9.722    -0.039     (0)  
-   H[13C][18O]2O-  2.074e-010  1.897e-010    -9.683    -9.722    -0.039     (0)  
-   H[13C]O[18O]2-  2.074e-010  1.897e-010    -9.683    -9.722    -0.039     (0)  
-   [13C]O2[18O]-2  1.854e-010  1.299e-010    -9.732    -9.886    -0.155     (0)  
-[14C](-4)    0.000e+000
-   [14C]H4        0.000e+000  0.000e+000  -135.126  -135.125     0.001     (0)  
-[14C](4)     3.145e-015
-   H[14C]O3-      2.541e-015  2.324e-015   -14.595   -14.634    -0.039     (0)  
-   [14C]O2        5.286e-016  5.295e-016   -15.277   -15.276     0.001     (0)  
-   CaH[14C]O3+    5.365e-017  4.921e-017   -16.270   -16.308    -0.037     (0)  
-   H[14C][18O]O2-  5.069e-018  4.637e-018   -17.295   -17.334    -0.039     (0)  
-   H[14C]O[18O]O-  5.069e-018  4.637e-018   -17.295   -17.334    -0.039     (0)  
-   H[14C]O2[18O]-  5.069e-018  4.637e-018   -17.295   -17.334    -0.039     (0)  
-   Ca[14C]O3      2.941e-018  2.946e-018   -17.532   -17.531     0.001     (0)  
-   [14C]O[18O]    2.198e-018  2.202e-018   -17.658   -17.657     0.001     (0)  
-   [14C]O3-2      1.509e-018  1.057e-018   -17.821   -17.976    -0.155     (0)  
-   CaH[14C]O2[18O]+  1.070e-019  9.819e-020   -18.970   -19.008    -0.037     (0)  
-   CaH[14C][18O]O2+  1.070e-019  9.819e-020   -18.970   -19.008    -0.037     (0)  
-   CaH[14C]O[18O]O+  1.070e-019  9.819e-020   -18.970   -19.008    -0.037     (0)  
-   Ca[14C]O2[18O]  1.760e-020  1.763e-020   -19.754   -19.754     0.001     (0)  
-   H[14C]O[18O]2-  1.011e-020  9.252e-021   -19.995   -20.034    -0.039     (0)  
-   H[14C][18O]2O-  1.011e-020  9.252e-021   -19.995   -20.034    -0.039     (0)  
-   H[14C][18O]O[18O]-  1.011e-020  9.252e-021   -19.995   -20.034    -0.039     (0)  
-   [14C]O2[18O]-2  9.030e-021  6.326e-021   -20.044   -20.199    -0.155     (0)  
-[18O](-2)    1.109e-001
-   H2[18O]        1.108e-001  1.991e-003    -0.955    -2.701    -1.746     (0)  
-   HCO2[18O]-     9.385e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   HC[18O]O2-     9.385e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-     9.385e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   CO[18O]        4.141e-006  4.148e-006    -5.383    -5.382     0.001     (0)  
-   CaHCO2[18O]+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-[18O](0)     4.365e-017
-   O[18O]         4.356e-017  4.363e-017   -16.361   -16.360     0.001     (0)  
-   [18O]2         4.346e-020  4.353e-020   -19.362   -19.361     0.001     (0)  
-
-------------------------------Saturation indices-------------------------------
-
-	Phase               SI   log IAP   log K(298 K,   1 atm)
-
-	[13C][18O]2(g)   -8.86    -10.36   -1.50  [13C][18O]2
-	[13C]H4(g)     -121.95   -124.81   -2.86  [13C]H4
-	[13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
-	[13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
-	[14C][18O]2(g)  -19.17    -20.68   -1.50  [14C][18O]2
-	[14C]H4(g)     -132.27   -135.13   -2.86  [14C]H4
-	[14C]O2(g)      -13.81    -15.28   -1.47  [14C]O2
-	[14C]O[18O](g)  -16.19    -17.98   -1.79  [14C]O[18O]
-	[18O]2(g)       -17.07    -19.36   -2.29  [18O]2
-	C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
-	Ca[13C][18O]3(s) -10.03     -1.87    8.16  Ca[13C][18O]3
-	Ca[13C]O2[18O](s)  -4.17      3.53    7.71  Ca[13C]O2[18O]
-	Ca[13C]O3(s)     -1.96      6.23    8.20  Ca[13C]O3
-	Ca[13C]O[18O]2(s)  -6.86      0.83    7.69  Ca[13C]O[18O]2
-	Ca[14C][18O]3(s) -20.34    -12.18    8.15  Ca[14C][18O]3
-	Ca[14C]O2[18O](s) -14.48     -6.78    7.70  Ca[14C]O2[18O]
-	Ca[14C]O3(s)    -12.27     -4.08    8.19  Ca[14C]O3
-	Ca[14C]O[18O]2(s) -17.17     -9.48    7.69  Ca[14C]O[18O]2
-	CaC[18O]3(s)     -8.07      0.09    8.16  CaC[18O]3
-	CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
-	CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
-	Calcite          -0.01     -8.49   -8.48  CaCO3
-	CH4(g)         -119.99   -122.85   -2.86  CH4
-	CO2(g)           -1.53     -3.00   -1.47  CO2
-	CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-	H2(g)           -36.06    -39.21   -3.15  H2
-	H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
-	H2O(g)           -1.51     -0.00    1.51  H2O
-	O2(g)           -11.07    -13.96   -2.89  O2
-	O[18O](g)       -13.77    -16.66   -2.89  O[18O]
-
-
-------------------
-End of simulation.
-------------------
-
--------------------------------------
-Reading input data for simulation 16.
--------------------------------------
-
-	USE solution 1	
-	USE solid_solution 1	
-	USE reaction 1	
-	SAVE solution 1	        
-	END	
------------------------------------------
-Beginning of batch-reaction calculations.
------------------------------------------
-
-Reaction step 1.
-
-Using solution 1.	Solution after simulation 15.
-Using solid solution assemblage 1.	With [14C]
-Using reaction 1.	
-
-Reaction 1.	
-
-	 5.000e-004 moles of the following reaction have been added:
-
-	                 Relative
-	Reactant            moles
-
-	CaCO2[18O](s)        0.00608
-	CaCO[18O]2(s)        0.00001
-	CaC[18O]3(s)         0.00000
-	Ca[13C]O2[18O](s)      0.00007
-	Ca[13C]O3(s)         0.01101
-	Ca[13C]O[18O]2(s)      0.00000
-	Ca[13C][18O]3(s)      0.00000
-	Calcite              0.98283
-
-	                 Relative
-	Element             moles
-	C                    0.98893
-	Ca                   1.00000
-	O                    2.99384
-	[13C]                0.01108
-	[18O]                0.00618
-
-----------------------------------User print-----------------------------------
-
-Calcite added:   4.5000e-003 
-
---------------------------------Solid solutions--------------------------------
-
-
-Solid solution                Component        Moles  Delta moles   Mole fract
-
-Calcite                                    5.00e-004
-                                Calcite    4.91e-004    4.91e-004    9.83e-001
-                          CaCO2[18O](s)    3.03e-006    3.03e-006    6.05e-003
-                          CaCO[18O]2(s)    6.21e-009    6.21e-009    1.24e-005
-                           CaC[18O]3(s)    4.25e-012    4.25e-012    8.50e-009
-                           Ca[13C]O3(s)    5.46e-006    5.46e-006    1.09e-002
-                      Ca[13C]O2[18O](s)    3.36e-008    3.36e-008    6.72e-005
-                      Ca[13C]O[18O]2(s)    6.90e-011    6.90e-011    1.38e-007
-                       Ca[13C][18O]3(s)    4.72e-014    4.72e-014    9.44e-011
-                           Ca[14C]O3(s)    2.46e-016    2.46e-016    4.91e-013
-                      Ca[14C]O2[18O](s)    1.51e-018    1.51e-018    3.02e-015
-                      Ca[14C]O[18O]2(s)    3.10e-021    3.10e-021    6.21e-018
-                       Ca[14C][18O]3(s)    2.12e-024    2.12e-024    4.25e-021
-
---------------------------------Isotope Ratios---------------------------------
-
-            Isotope Ratio	       Ratio	    Input Units
-
-     R(18O)              	1.99518e-003	         -4.995  permil    
-     R(13C)              	1.10659e-002	        -10.227  permil    
-     R(14C)              	4.96082e-013	         42.188  pmc       
-     R(18O) H2O(l)       	1.99518e-003	        -4.9965  permil    
-     R(18O) OH-          	1.92121e-003	        -41.884  permil    
-     R(18O) H3O+         	2.04132e-003	         18.011  permil    
-     R(18O) O2(aq)       	1.99518e-003	        -4.9965  permil    
-     R(13C) CO2(aq)      	1.09867e-002	        -17.311  permil    
-     R(14C) CO2(aq)      	4.89002e-013	         41.586  pmc       
-     R(18O) CO2(aq)      	2.07915e-003	         36.877  permil    
-     R(18O) HCO3-        	1.99518e-003	        -4.9965  permil    
-     R(13C) HCO3-        	1.10822e-002	        -8.7616  permil    
-     R(14C) HCO3-        	4.97547e-013	         42.312  pmc       
-     R(18O) CO3-2        	1.99518e-003	        -4.9965  permil    
-     R(13C) CO3-2        	1.10663e-002	        -10.184  permil    
-     R(14C) CO3-2        	4.96120e-013	         42.191  pmc       
-     R(18O) Calcite      	2.05262e-003	          23.65  permil    
-     R(13C) Calcite      	1.11042e-002	        -6.7983  permil    
-     R(14C) Calcite      	4.99520e-013	          42.48  pmc       
-
---------------------------------Isotope Alphas---------------------------------
-
-                                                              1000ln(Alpha)
-                                                         ----------------------
-     Isotope Ratio                   Solution alpha      Solution        25.0 C
-
-Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
-Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
-Alpha 18O O2(aq)/H2O(l)                           1  -2.2436e-009             0
-Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1  -5.8842e-012             0
-Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
-Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1  -1.6693e-009             0
-Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
-Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
-Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
-Alpha 13C Calcite/CO2(aq)                    1.0107        10.641        10.641
-Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	C                5.840e-003  5.823e-003
-	Ca               2.451e-003  2.444e-003
-	[13C]            6.463e-005  6.444e-005
-	[14C]            2.897e-015  2.889e-015
-	[18O]            1.109e-001  1.106e-001
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   6.989      Charge balance
-                                       pe  =  11.105      Adjusted to redox equilibrium
-                        Activity of water  =   0.998
-                           Ionic strength  =  7.138e-003
-                       Mass of water (kg)  =  9.971e-001
-                 Total alkalinity (eq/kg)  =  4.902e-003
-                       Total CO2 (mol/kg)  =  5.840e-003
-                      Temperature (deg C)  =  25.00
-                  Electrical balance (eq)  = -2.983e-015
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  37
-                                  Total H  = 1.110126e+002
-                                  Total O  = 5.540996e+001
-
-----------------------------Distribution of species----------------------------
-
-                                               Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
-
-   H3O+           1.111e-007  1.027e-007    -6.954    -6.989    -0.034     (0)  
-   OH-            1.063e-007  9.713e-008    -6.973    -7.013    -0.039     (0)  
-   H2O            5.556e+001  9.980e-001     1.745    -0.001     0.000     18.07
-C(-4)        0.000e+000
-   CH4            0.000e+000  0.000e+000  -123.351  -123.351     0.001     (0)  
-C(4)         5.840e-003
-   HCO3-          4.704e-003  4.303e-003    -2.328    -2.366    -0.039     (0)  
-   CO2            9.959e-004  9.975e-004    -3.002    -3.001     0.001     (0)  
-   CaHCO3+        9.933e-005  9.112e-005    -4.003    -4.040    -0.037     (0)  
-   HCO[18O]O-     9.385e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   HCO2[18O]-     9.385e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   HC[18O]O2-     9.385e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   CaCO3          5.461e-006  5.470e-006    -5.263    -5.262     0.001     (0)  
-   CO[18O]        4.141e-006  4.148e-006    -5.383    -5.382     0.001     (0)  
-   CO3-2          2.801e-006  1.963e-006    -5.553    -5.707    -0.155     (0)  
-   CaHCO2[18O]+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaCO2[18O]     3.269e-008  3.274e-008    -7.486    -7.485     0.001     (0)  
-   HC[18O]O[18O]-  1.872e-008  1.713e-008    -7.728    -7.766    -0.039     (0)  
-   HCO[18O]2-     1.872e-008  1.713e-008    -7.728    -7.766    -0.039     (0)  
-   HC[18O]2O-     1.872e-008  1.713e-008    -7.728    -7.766    -0.039     (0)  
-   CO2[18O]-2     1.677e-008  1.175e-008    -7.776    -7.930    -0.155     (0)  
-Ca           2.451e-003
-   Ca+2           2.345e-003  1.659e-003    -2.630    -2.780    -0.150     (0)  
-   CaHCO3+        9.933e-005  9.112e-005    -4.003    -4.040    -0.037     (0)  
-   CaCO3          5.461e-006  5.470e-006    -5.263    -5.262     0.001     (0)  
-   CaH[13C]O3+    1.101e-006  1.010e-006    -5.958    -5.996    -0.037     (0)  
-   CaHCO2[18O]+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   Ca[13C]O3      6.043e-008  6.053e-008    -7.219    -7.218     0.001     (0)  
-   CaCO2[18O]     3.269e-008  3.274e-008    -7.486    -7.485     0.001     (0)  
-H(0)         9.225e-040
-   H2             4.612e-040  4.620e-040   -39.336   -39.335     0.001     (0)  
-O(0)         3.900e-014
-   O2             1.942e-014  1.945e-014   -13.712   -13.711     0.001     (0)  
-   O[18O]         7.749e-017  7.762e-017   -16.111   -16.110     0.001     (0)  
-[13C](-4)    0.000e+000
-   [13C]H4        0.000e+000  0.000e+000  -125.310  -125.310     0.001     (0)  
-[13C](4)     6.463e-005
-   H[13C]O3-      5.213e-005  4.769e-005    -4.283    -4.322    -0.039     (0)  
-   [13C]O2        1.094e-005  1.096e-005    -4.961    -4.960     0.001     (0)  
-   CaH[13C]O3+    1.101e-006  1.010e-006    -5.958    -5.996    -0.037     (0)  
-   H[13C]O[18O]O-  1.040e-007  9.515e-008    -6.983    -7.022    -0.039     (0)  
-   H[13C]O2[18O]-  1.040e-007  9.515e-008    -6.983    -7.022    -0.039     (0)  
-   H[13C][18O]O2-  1.040e-007  9.515e-008    -6.983    -7.022    -0.039     (0)  
-   Ca[13C]O3      6.043e-008  6.053e-008    -7.219    -7.218     0.001     (0)  
-   [13C]O[18O]    4.550e-008  4.557e-008    -7.342    -7.341     0.001     (0)  
-   [13C]O3-2      3.100e-008  2.172e-008    -7.509    -7.663    -0.155     (0)  
-   CaH[13C]O2[18O]+  2.196e-009  2.015e-009    -8.658    -8.696    -0.037     (0)  
-   CaH[13C]O[18O]O+  2.196e-009  2.015e-009    -8.658    -8.696    -0.037     (0)  
-   CaH[13C][18O]O2+  2.196e-009  2.015e-009    -8.658    -8.696    -0.037     (0)  
-   Ca[13C]O2[18O]  3.617e-010  3.623e-010    -9.442    -9.441     0.001     (0)  
-   H[13C][18O]O[18O]-  2.075e-010  1.898e-010    -9.683    -9.722    -0.039     (0)  
-   H[13C][18O]2O-  2.075e-010  1.898e-010    -9.683    -9.722    -0.039     (0)  
-   H[13C]O[18O]2-  2.075e-010  1.898e-010    -9.683    -9.722    -0.039     (0)  
-   [13C]O2[18O]-2  1.856e-010  1.300e-010    -9.732    -9.886    -0.155     (0)  
-[14C](-4)    0.000e+000
-   [14C]H4        0.000e+000  0.000e+000  -135.662  -135.661     0.001     (0)  
-[14C](4)     2.897e-015
-   H[14C]O3-      2.340e-015  2.141e-015   -14.631   -14.669    -0.039     (0)  
-   [14C]O2        4.870e-016  4.878e-016   -15.312   -15.312     0.001     (0)  
-   CaH[14C]O3+    4.942e-017  4.534e-017   -16.306   -16.344    -0.037     (0)  
-   H[14C][18O]O2-  4.670e-018  4.272e-018   -17.331   -17.369    -0.039     (0)  
-   H[14C]O[18O]O-  4.670e-018  4.272e-018   -17.331   -17.369    -0.039     (0)  
-   H[14C]O2[18O]-  4.670e-018  4.272e-018   -17.331   -17.369    -0.039     (0)  
-   Ca[14C]O3      2.709e-018  2.714e-018   -17.567   -17.566     0.001     (0)  
-   [14C]O[18O]    2.025e-018  2.028e-018   -17.694   -17.693     0.001     (0)  
-   [14C]O3-2      1.390e-018  9.736e-019   -17.857   -18.012    -0.155     (0)  
-   CaH[14C]O2[18O]+  9.861e-020  9.045e-020   -19.006   -19.044    -0.037     (0)  
-   CaH[14C][18O]O2+  9.861e-020  9.045e-020   -19.006   -19.044    -0.037     (0)  
-   CaH[14C]O[18O]O+  9.861e-020  9.045e-020   -19.006   -19.044    -0.037     (0)  
-   Ca[14C]O2[18O]  1.622e-020  1.624e-020   -19.790   -19.789     0.001     (0)  
-   H[14C][18O]2O-  9.317e-021  8.523e-021   -20.031   -20.069    -0.039     (0)  
-   H[14C][18O]O[18O]-  9.317e-021  8.523e-021   -20.031   -20.069    -0.039     (0)  
-   H[14C]O[18O]2-  9.317e-021  8.523e-021   -20.031   -20.069    -0.039     (0)  
-   [14C]O2[18O]-2  8.319e-021  5.828e-021   -20.080   -20.234    -0.155     (0)  
-[18O](-2)    1.109e-001
-   H2[18O]        1.108e-001  1.991e-003    -0.955    -2.701    -1.746     (0)  
-   HCO2[18O]-     9.385e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   HC[18O]O2-     9.385e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-     9.385e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   CO[18O]        4.141e-006  4.148e-006    -5.383    -5.382     0.001     (0)  
-   CaHCO2[18O]+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-[18O](0)     7.765e-017
-   O[18O]         7.749e-017  7.762e-017   -16.111   -16.110     0.001     (0)  
-   [18O]2         7.731e-020  7.744e-020   -19.112   -19.111     0.001     (0)  
-
-------------------------------Saturation indices-------------------------------
-
-	Phase               SI   log IAP   log K(298 K,   1 atm)
-
-	[13C][18O]2(g)   -8.86    -10.36   -1.50  [13C][18O]2
-	[13C]H4(g)     -122.45   -125.31   -2.86  [13C]H4
-	[13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
-	[13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
-	[14C][18O]2(g)  -19.21    -20.71   -1.50  [14C][18O]2
-	[14C]H4(g)     -132.80   -135.66   -2.86  [14C]H4
-	[14C]O2(g)      -13.84    -15.31   -1.47  [14C]O2
-	[14C]O[18O](g)  -16.22    -18.01   -1.79  [14C]O[18O]
-	[18O]2(g)       -16.82    -19.11   -2.29  [18O]2
-	C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
-	Ca[13C][18O]3(s) -10.03     -1.87    8.16  Ca[13C][18O]3
-	Ca[13C]O2[18O](s)  -4.17      3.53    7.71  Ca[13C]O2[18O]
-	Ca[13C]O3(s)     -1.96      6.23    8.20  Ca[13C]O3
-	Ca[13C]O[18O]2(s)  -6.86      0.83    7.69  Ca[13C]O[18O]2
-	Ca[14C][18O]3(s) -20.37    -12.22    8.15  Ca[14C][18O]3
-	Ca[14C]O2[18O](s) -14.52     -6.82    7.70  Ca[14C]O2[18O]
-	Ca[14C]O3(s)    -12.31     -4.12    8.19  Ca[14C]O3
-	Ca[14C]O[18O]2(s) -17.21     -9.52    7.69  Ca[14C]O[18O]2
-	CaC[18O]3(s)     -8.07      0.09    8.16  CaC[18O]3
-	CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
-	CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
-	Calcite          -0.01     -8.49   -8.48  CaCO3
-	CH4(g)         -120.49   -123.35   -2.86  CH4
-	CO2(g)           -1.53     -3.00   -1.47  CO2
-	CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-	H2(g)           -36.19    -39.34   -3.15  H2
-	H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
-	H2O(g)           -1.51     -0.00    1.51  H2O
-	O2(g)           -10.82    -13.71   -2.89  O2
-	O[18O](g)       -13.52    -16.41   -2.89  O[18O]
-
-
-------------------
-End of simulation.
-------------------
-
--------------------------------------
-Reading input data for simulation 17.
--------------------------------------
-
-	USE solution 1	
-	USE solid_solution 1	
-	USE reaction 1	
-	SAVE solution 1	        
-	END	
------------------------------------------
-Beginning of batch-reaction calculations.
------------------------------------------
-
-Reaction step 1.
-
-Using solution 1.	Solution after simulation 16.
-Using solid solution assemblage 1.	With [14C]
-Using reaction 1.	
-
-Reaction 1.	
-
-	 5.000e-004 moles of the following reaction have been added:
-
-	                 Relative
-	Reactant            moles
-
-	CaCO2[18O](s)        0.00608
-	CaCO[18O]2(s)        0.00001
-	CaC[18O]3(s)         0.00000
-	Ca[13C]O2[18O](s)      0.00007
-	Ca[13C]O3(s)         0.01101
-	Ca[13C]O[18O]2(s)      0.00000
-	Ca[13C][18O]3(s)      0.00000
-	Calcite              0.98283
-
-	                 Relative
-	Element             moles
-	C                    0.98893
-	Ca                   1.00000
-	O                    2.99384
-	[13C]                0.01108
-	[18O]                0.00618
-
-----------------------------------User print-----------------------------------
-
-Calcite added:   5.0000e-003 
-
---------------------------------Solid solutions--------------------------------
-
-
-Solid solution                Component        Moles  Delta moles   Mole fract
-
-Calcite                                    5.00e-004
-                                Calcite    4.91e-004    4.91e-004    9.83e-001
-                          CaCO2[18O](s)    3.03e-006    3.03e-006    6.05e-003
-                          CaCO[18O]2(s)    6.21e-009    6.21e-009    1.24e-005
-                           CaC[18O]3(s)    4.25e-012    4.25e-012    8.50e-009
-                           Ca[13C]O3(s)    5.46e-006    5.46e-006    1.09e-002
-                      Ca[13C]O2[18O](s)    3.36e-008    3.36e-008    6.73e-005
-                      Ca[13C]O[18O]2(s)    6.90e-011    6.90e-011    1.38e-007
-                       Ca[13C][18O]3(s)    4.72e-014    4.72e-014    9.45e-011
-                           Ca[14C]O3(s)    2.26e-016    2.26e-016    4.52e-013
-                      Ca[14C]O2[18O](s)    1.39e-018    1.39e-018    2.79e-015
-                      Ca[14C]O[18O]2(s)    2.86e-021    2.86e-021    5.72e-018
-                       Ca[14C][18O]3(s)    1.96e-024    1.95e-024    3.91e-021
-
---------------------------------Isotope Ratios---------------------------------
-
-            Isotope Ratio	       Ratio	    Input Units
-
-     R(18O)              	1.99518e-003	        -4.9948  permil    
-     R(13C)              	1.10736e-002	        -9.5335  permil    
-     R(14C)              	4.57008e-013	         38.865  pmc       
-     R(18O) H2O(l)       	1.99518e-003	        -4.9963  permil    
-     R(18O) OH-          	1.92122e-003	        -41.883  permil    
-     R(18O) H3O+         	2.04132e-003	         18.011  permil    
-     R(18O) O2(aq)       	1.99518e-003	        -4.9963  permil    
-     R(13C) CO2(aq)      	1.09944e-002	        -16.622  permil    
-     R(14C) CO2(aq)      	4.50485e-013	          38.31  pmc       
-     R(18O) CO2(aq)      	2.07915e-003	         36.877  permil    
-     R(18O) HCO3-        	1.99518e-003	        -4.9963  permil    
-     R(13C) HCO3-        	1.10900e-002	        -8.0665  permil    
-     R(14C) HCO3-        	4.58358e-013	          38.98  pmc       
-     R(18O) CO3-2        	1.99518e-003	        -4.9963  permil    
-     R(13C) CO3-2        	1.10741e-002	        -9.4901  permil    
-     R(14C) CO3-2        	4.57043e-013	         38.868  pmc       
-     R(18O) Calcite      	2.05262e-003	          23.65  permil    
-     R(13C) Calcite      	1.11120e-002	        -6.1019  permil    
-     R(14C) Calcite      	4.60175e-013	         39.134  pmc       
-
---------------------------------Isotope Alphas---------------------------------
-
-                                                              1000ln(Alpha)
-                                                         ----------------------
-     Isotope Ratio                   Solution alpha      Solution        25.0 C
-
-Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
-Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
-Alpha 18O O2(aq)/H2O(l)                           1  -2.2577e-009             0
-Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1             0             0
-Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
-Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1  -1.6761e-009             0
-Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
-Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
-Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
-Alpha 13C Calcite/CO2(aq)                    1.0107        10.641        10.641
-Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	C                5.840e-003  5.823e-003
-	Ca               2.451e-003  2.444e-003
-	[13C]            6.467e-005  6.448e-005
-	[14C]            2.669e-015  2.661e-015
-	[18O]            1.109e-001  1.106e-001
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   6.989      Charge balance
-                                       pe  =  11.064      Adjusted to redox equilibrium
-                        Activity of water  =   0.998
-                           Ionic strength  =  7.138e-003
-                       Mass of water (kg)  =  9.971e-001
-                 Total alkalinity (eq/kg)  =  4.902e-003
-                       Total CO2 (mol/kg)  =  5.840e-003
-                      Temperature (deg C)  =  25.00
-                  Electrical balance (eq)  = -2.986e-015
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  26
-                                  Total H  = 1.110126e+002
-                                  Total O  = 5.540996e+001
-
-----------------------------Distribution of species----------------------------
-
-                                               Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
-
-   H3O+           1.111e-007  1.027e-007    -6.954    -6.989    -0.034     (0)  
-   OH-            1.063e-007  9.713e-008    -6.973    -7.013    -0.039     (0)  
-   H2O            5.556e+001  9.980e-001     1.745    -0.001     0.000     18.07
-C(-4)        0.000e+000
-   CH4            0.000e+000  0.000e+000  -123.024  -123.023     0.001     (0)  
-C(4)         5.840e-003
-   HCO3-          4.704e-003  4.303e-003    -2.328    -2.366    -0.039     (0)  
-   CO2            9.959e-004  9.975e-004    -3.002    -3.001     0.001     (0)  
-   CaHCO3+        9.933e-005  9.112e-005    -4.003    -4.040    -0.037     (0)  
-   HCO2[18O]-     9.385e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   HC[18O]O2-     9.385e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-     9.385e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   CaCO3          5.461e-006  5.470e-006    -5.263    -5.262     0.001     (0)  
-   CO[18O]        4.141e-006  4.148e-006    -5.383    -5.382     0.001     (0)  
-   CO3-2          2.801e-006  1.963e-006    -5.553    -5.707    -0.155     (0)  
-   CaHCO2[18O]+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaCO2[18O]     3.269e-008  3.274e-008    -7.486    -7.485     0.001     (0)  
-   HC[18O]O[18O]-  1.872e-008  1.713e-008    -7.728    -7.766    -0.039     (0)  
-   HCO[18O]2-     1.872e-008  1.713e-008    -7.728    -7.766    -0.039     (0)  
-   HC[18O]2O-     1.872e-008  1.713e-008    -7.728    -7.766    -0.039     (0)  
-   CO2[18O]-2     1.677e-008  1.175e-008    -7.776    -7.930    -0.155     (0)  
-Ca           2.451e-003
-   Ca+2           2.345e-003  1.659e-003    -2.630    -2.780    -0.150     (0)  
-   CaHCO3+        9.933e-005  9.112e-005    -4.003    -4.040    -0.037     (0)  
-   CaCO3          5.461e-006  5.470e-006    -5.263    -5.262     0.001     (0)  
-   CaH[13C]O3+    1.102e-006  1.011e-006    -5.958    -5.995    -0.037     (0)  
-   CaHCO2[18O]+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   Ca[13C]O3      6.048e-008  6.057e-008    -7.218    -7.218     0.001     (0)  
-   CaCO2[18O]     3.269e-008  3.274e-008    -7.486    -7.485     0.001     (0)  
-H(0)         1.114e-039
-   H2             5.568e-040  5.577e-040   -39.254   -39.254     0.001     (0)  
-O(0)         2.676e-014
-   O2             1.333e-014  1.335e-014   -13.875   -13.875     0.001     (0)  
-   O[18O]         5.318e-017  5.327e-017   -16.274   -16.274     0.001     (0)  
-[13C](-4)    0.000e+000
-   [13C]H4        0.000e+000  0.000e+000  -124.983  -124.982     0.001     (0)  
-[13C](4)     6.467e-005
-   H[13C]O3-      5.217e-005  4.772e-005    -4.283    -4.321    -0.039     (0)  
-   [13C]O2        1.095e-005  1.097e-005    -4.961    -4.960     0.001     (0)  
-   CaH[13C]O3+    1.102e-006  1.011e-006    -5.958    -5.995    -0.037     (0)  
-   H[13C]O2[18O]-  1.041e-007  9.522e-008    -6.983    -7.021    -0.039     (0)  
-   H[13C][18O]O2-  1.041e-007  9.522e-008    -6.983    -7.021    -0.039     (0)  
-   H[13C]O[18O]O-  1.041e-007  9.522e-008    -6.983    -7.021    -0.039     (0)  
-   Ca[13C]O3      6.048e-008  6.057e-008    -7.218    -7.218     0.001     (0)  
-   [13C]O[18O]    4.553e-008  4.560e-008    -7.342    -7.341     0.001     (0)  
-   [13C]O3-2      3.102e-008  2.173e-008    -7.508    -7.663    -0.155     (0)  
-   CaH[13C]O[18O]O+  2.198e-009  2.016e-009    -8.658    -8.695    -0.037     (0)  
-   CaH[13C][18O]O2+  2.198e-009  2.016e-009    -8.658    -8.695    -0.037     (0)  
-   CaH[13C]O2[18O]+  2.198e-009  2.016e-009    -8.658    -8.695    -0.037     (0)  
-   Ca[13C]O2[18O]  3.620e-010  3.626e-010    -9.441    -9.441     0.001     (0)  
-   H[13C][18O]O[18O]-  2.077e-010  1.900e-010    -9.683    -9.721    -0.039     (0)  
-   H[13C][18O]2O-  2.077e-010  1.900e-010    -9.683    -9.721    -0.039     (0)  
-   H[13C]O[18O]2-  2.077e-010  1.900e-010    -9.683    -9.721    -0.039     (0)  
-   [13C]O2[18O]-2  1.857e-010  1.301e-010    -9.731    -9.886    -0.155     (0)  
-[14C](-4)    0.000e+000
-   [14C]H4        0.000e+000  0.000e+000  -135.371  -135.370     0.001     (0)  
-[14C](4)     2.669e-015
-   H[14C]O3-      2.156e-015  1.972e-015   -14.666   -14.705    -0.039     (0)  
-   [14C]O2        4.486e-016  4.494e-016   -15.348   -15.347     0.001     (0)  
-   CaH[14C]O3+    4.553e-017  4.176e-017   -16.342   -16.379    -0.037     (0)  
-   H[14C][18O]O2-  4.302e-018  3.935e-018   -17.366   -17.405    -0.039     (0)  
-   H[14C]O[18O]O-  4.302e-018  3.935e-018   -17.366   -17.405    -0.039     (0)  
-   H[14C]O2[18O]-  4.302e-018  3.935e-018   -17.366   -17.405    -0.039     (0)  
-   Ca[14C]O3      2.496e-018  2.500e-018   -17.603   -17.602     0.001     (0)  
-   [14C]O[18O]    1.866e-018  1.869e-018   -17.729   -17.728     0.001     (0)  
-   [14C]O3-2      1.280e-018  8.969e-019   -17.893   -18.047    -0.155     (0)  
-   CaH[14C]O2[18O]+  9.084e-020  8.333e-020   -19.042   -19.079    -0.037     (0)  
-   CaH[14C][18O]O2+  9.084e-020  8.333e-020   -19.042   -19.079    -0.037     (0)  
-   CaH[14C]O[18O]O+  9.084e-020  8.333e-020   -19.042   -19.079    -0.037     (0)  
-   Ca[14C]O2[18O]  1.494e-020  1.496e-020   -19.826   -19.825     0.001     (0)  
-   H[14C][18O]O[18O]-  8.583e-021  7.852e-021   -20.066   -20.105    -0.039     (0)  
-   H[14C]O[18O]2-  8.583e-021  7.852e-021   -20.066   -20.105    -0.039     (0)  
-   H[14C][18O]2O-  8.583e-021  7.852e-021   -20.066   -20.105    -0.039     (0)  
-   [14C]O2[18O]-2  7.664e-021  5.369e-021   -20.116   -20.270    -0.155     (0)  
-[18O](-2)    1.109e-001
-   H2[18O]        1.108e-001  1.991e-003    -0.955    -2.701    -1.746     (0)  
-   HCO2[18O]-     9.385e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   HC[18O]O2-     9.385e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-     9.385e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   CO[18O]        4.141e-006  4.148e-006    -5.383    -5.382     0.001     (0)  
-   CaHCO2[18O]+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-[18O](0)     5.329e-017
-   O[18O]         5.318e-017  5.327e-017   -16.274   -16.274     0.001     (0)  
-   [18O]2         5.305e-020  5.314e-020   -19.275   -19.275     0.001     (0)  
-
-------------------------------Saturation indices-------------------------------
-
-	Phase               SI   log IAP   log K(298 K,   1 atm)
-
-	[13C][18O]2(g)   -8.86    -10.36   -1.50  [13C][18O]2
-	[13C]H4(g)     -122.12   -124.98   -2.86  [13C]H4
-	[13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
-	[13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
-	[14C][18O]2(g)  -19.24    -20.75   -1.50  [14C][18O]2
-	[14C]H4(g)     -132.51   -135.37   -2.86  [14C]H4
-	[14C]O2(g)      -13.88    -15.35   -1.47  [14C]O2
-	[14C]O[18O](g)  -16.26    -18.05   -1.79  [14C]O[18O]
-	[18O]2(g)       -16.98    -19.27   -2.29  [18O]2
-	C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
-	Ca[13C][18O]3(s) -10.02     -1.87    8.16  Ca[13C][18O]3
-	Ca[13C]O2[18O](s)  -4.17      3.53    7.71  Ca[13C]O2[18O]
-	Ca[13C]O3(s)     -1.96      6.23    8.20  Ca[13C]O3
-	Ca[13C]O[18O]2(s)  -6.86      0.83    7.69  Ca[13C]O[18O]2
-	Ca[14C][18O]3(s) -20.41    -12.25    8.15  Ca[14C][18O]3
-	Ca[14C]O2[18O](s) -14.56     -6.85    7.70  Ca[14C]O2[18O]
-	Ca[14C]O3(s)    -12.34     -4.15    8.19  Ca[14C]O3
-	Ca[14C]O[18O]2(s) -17.24     -9.55    7.69  Ca[14C]O[18O]2
-	CaC[18O]3(s)     -8.07      0.09    8.16  CaC[18O]3
-	CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
-	CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
-	Calcite          -0.01     -8.49   -8.48  CaCO3
-	CH4(g)         -120.16   -123.02   -2.86  CH4
-	CO2(g)           -1.53     -3.00   -1.47  CO2
-	CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-	H2(g)           -36.10    -39.25   -3.15  H2
-	H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
-	H2O(g)           -1.51     -0.00    1.51  H2O
-	O2(g)           -10.98    -13.87   -2.89  O2
-	O[18O](g)       -13.68    -16.57   -2.89  O[18O]
-
-
-------------------
-End of simulation.
-------------------
-
--------------------------------------
-Reading input data for simulation 18.
--------------------------------------
-
-	USE solution 1	
-	USE solid_solution 1	
-	USE reaction 1	
-	SAVE solution 1	        
-	END	
------------------------------------------
-Beginning of batch-reaction calculations.
------------------------------------------
-
-Reaction step 1.
-
-Using solution 1.	Solution after simulation 17.
-Using solid solution assemblage 1.	With [14C]
-Using reaction 1.	
-
-Reaction 1.	
-
-	 5.000e-004 moles of the following reaction have been added:
-
-	                 Relative
-	Reactant            moles
-
-	CaCO2[18O](s)        0.00608
-	CaCO[18O]2(s)        0.00001
-	CaC[18O]3(s)         0.00000
-	Ca[13C]O2[18O](s)      0.00007
-	Ca[13C]O3(s)         0.01101
-	Ca[13C]O[18O]2(s)      0.00000
-	Ca[13C][18O]3(s)      0.00000
-	Calcite              0.98283
-
-	                 Relative
-	Element             moles
-	C                    0.98893
-	Ca                   1.00000
-	O                    2.99384
-	[13C]                0.01108
-	[18O]                0.00618
-
-----------------------------------User print-----------------------------------
-
-Calcite added:   5.5000e-003 
-
---------------------------------Solid solutions--------------------------------
-
-
-Solid solution                Component        Moles  Delta moles   Mole fract
-
-Calcite                                    5.00e-004
-                                Calcite    4.91e-004    4.91e-004    9.83e-001
-                          CaCO2[18O](s)    3.03e-006    3.03e-006    6.05e-003
-                          CaCO[18O]2(s)    6.21e-009    6.21e-009    1.24e-005
-                           CaC[18O]3(s)    4.25e-012    4.25e-012    8.50e-009
-                           Ca[13C]O3(s)    5.46e-006    5.46e-006    1.09e-002
-                      Ca[13C]O2[18O](s)    3.37e-008    3.37e-008    6.73e-005
-                      Ca[13C]O[18O]2(s)    6.91e-011    6.91e-011    1.38e-007
-                       Ca[13C][18O]3(s)    4.73e-014    4.73e-014    9.45e-011
-                           Ca[14C]O3(s)    2.08e-016    2.08e-016    4.17e-013
-                      Ca[14C]O2[18O](s)    1.28e-018    1.28e-018    2.57e-015
-                      Ca[14C]O[18O]2(s)    2.63e-021    2.63e-021    5.27e-018
-                       Ca[14C][18O]3(s)    1.80e-024    1.80e-024    3.60e-021
-
---------------------------------Isotope Ratios---------------------------------
-
-            Isotope Ratio	       Ratio	    Input Units
-
-     R(18O)              	1.99518e-003	        -4.9947  permil    
-     R(13C)              	1.10808e-002	        -8.8939  permil    
-     R(14C)              	4.21011e-013	         35.804  pmc       
-     R(18O) H2O(l)       	1.99518e-003	        -4.9962  permil    
-     R(18O) OH-          	1.92122e-003	        -41.883  permil    
-     R(18O) H3O+         	2.04132e-003	         18.012  permil    
-     R(18O) O2(aq)       	1.99518e-003	        -4.9962  permil    
-     R(13C) CO2(aq)      	1.10015e-002	        -15.987  permil    
-     R(14C) CO2(aq)      	4.15002e-013	         35.293  pmc       
-     R(18O) CO2(aq)      	2.07915e-003	         36.878  permil    
-     R(18O) HCO3-        	1.99518e-003	        -4.9962  permil    
-     R(13C) HCO3-        	1.10972e-002	        -7.4261  permil    
-     R(14C) HCO3-        	4.22255e-013	         35.909  pmc       
-     R(18O) CO3-2        	1.99518e-003	        -4.9962  permil    
-     R(13C) CO3-2        	1.10812e-002	        -8.8505  permil    
-     R(14C) CO3-2        	4.21044e-013	         35.806  pmc       
-     R(18O) Calcite      	2.05262e-003	          23.65  permil    
-     R(13C) Calcite      	1.11192e-002	        -5.4601  permil    
-     R(14C) Calcite      	4.23929e-013	         36.052  pmc       
-
---------------------------------Isotope Alphas---------------------------------
-
-                                                              1000ln(Alpha)
-                                                         ----------------------
-     Isotope Ratio                   Solution alpha      Solution        25.0 C
-
-Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
-Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
-Alpha 18O O2(aq)/H2O(l)                           1  -2.2661e-009             0
-Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1  -3.8858e-012             0
-Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
-Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1  -1.7324e-009             0
-Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
-Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
-Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
-Alpha 13C Calcite/CO2(aq)                    1.0107        10.641        10.641
-Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	C                5.840e-003  5.823e-003
-	Ca               2.451e-003  2.444e-003
-	[13C]            6.471e-005  6.453e-005
-	[14C]            2.459e-015  2.452e-015
-	[18O]            1.109e-001  1.106e-001
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   6.989      Charge balance
-                                       pe  =  11.117      Adjusted to redox equilibrium
-                        Activity of water  =   0.998
-                           Ionic strength  =  7.138e-003
-                       Mass of water (kg)  =  9.971e-001
-                 Total alkalinity (eq/kg)  =  4.902e-003
-                       Total CO2 (mol/kg)  =  5.840e-003
-                      Temperature (deg C)  =  25.00
-                  Electrical balance (eq)  = -2.985e-015
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  24
-                                  Total H  = 1.110126e+002
-                                  Total O  = 5.540996e+001
-
-----------------------------Distribution of species----------------------------
-
-                                               Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
-
-   H3O+           1.111e-007  1.027e-007    -6.954    -6.989    -0.034     (0)  
-   OH-            1.063e-007  9.713e-008    -6.973    -7.013    -0.039     (0)  
-   H2O            5.556e+001  9.980e-001     1.745    -0.001     0.000     18.07
-C(-4)        0.000e+000
-   CH4            0.000e+000  0.000e+000  -123.445  -123.445     0.001     (0)  
-C(4)         5.840e-003
-   HCO3-          4.704e-003  4.303e-003    -2.328    -2.366    -0.039     (0)  
-   CO2            9.959e-004  9.975e-004    -3.002    -3.001     0.001     (0)  
-   CaHCO3+        9.933e-005  9.112e-005    -4.003    -4.040    -0.037     (0)  
-   HC[18O]O2-     9.385e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-     9.385e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   HCO2[18O]-     9.385e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   CaCO3          5.461e-006  5.470e-006    -5.263    -5.262     0.001     (0)  
-   CO[18O]        4.141e-006  4.148e-006    -5.383    -5.382     0.001     (0)  
-   CO3-2          2.801e-006  1.962e-006    -5.553    -5.707    -0.155     (0)  
-   CaHCO2[18O]+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaCO2[18O]     3.269e-008  3.274e-008    -7.486    -7.485     0.001     (0)  
-   HC[18O]O[18O]-  1.872e-008  1.713e-008    -7.728    -7.766    -0.039     (0)  
-   HCO[18O]2-     1.872e-008  1.713e-008    -7.728    -7.766    -0.039     (0)  
-   HC[18O]2O-     1.872e-008  1.713e-008    -7.728    -7.766    -0.039     (0)  
-   CO2[18O]-2     1.677e-008  1.175e-008    -7.776    -7.930    -0.155     (0)  
-Ca           2.451e-003
-   Ca+2           2.345e-003  1.659e-003    -2.630    -2.780    -0.150     (0)  
-   CaHCO3+        9.933e-005  9.112e-005    -4.003    -4.040    -0.037     (0)  
-   CaCO3          5.461e-006  5.470e-006    -5.263    -5.262     0.001     (0)  
-   CaH[13C]O3+    1.102e-006  1.011e-006    -5.958    -5.995    -0.037     (0)  
-   CaHCO2[18O]+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   Ca[13C]O3      6.051e-008  6.061e-008    -7.218    -7.217     0.001     (0)  
-   CaCO2[18O]     3.269e-008  3.274e-008    -7.486    -7.485     0.001     (0)  
-H(0)         8.738e-040
-   H2             4.369e-040  4.376e-040   -39.360   -39.359     0.001     (0)  
-O(0)         4.346e-014
-   O2             2.165e-014  2.168e-014   -13.665   -13.664     0.001     (0)  
-   O[18O]         8.637e-017  8.652e-017   -16.064   -16.063     0.001     (0)  
-[13C](-4)    0.000e+000
-   [13C]H4        0.000e+000  0.000e+000  -125.404  -125.403     0.001     (0)  
-[13C](4)     6.471e-005
-   H[13C]O3-      5.220e-005  4.776e-005    -4.282    -4.321    -0.039     (0)  
-   [13C]O2        1.096e-005  1.097e-005    -4.960    -4.960     0.001     (0)  
-   CaH[13C]O3+    1.102e-006  1.011e-006    -5.958    -5.995    -0.037     (0)  
-   H[13C][18O]O2-  1.041e-007  9.528e-008    -6.982    -7.021    -0.039     (0)  
-   H[13C]O[18O]O-  1.041e-007  9.528e-008    -6.982    -7.021    -0.039     (0)  
-   H[13C]O2[18O]-  1.041e-007  9.528e-008    -6.982    -7.021    -0.039     (0)  
-   Ca[13C]O3      6.051e-008  6.061e-008    -7.218    -7.217     0.001     (0)  
-   [13C]O[18O]    4.556e-008  4.563e-008    -7.341    -7.341     0.001     (0)  
-   [13C]O3-2      3.104e-008  2.175e-008    -7.508    -7.663    -0.155     (0)  
-   CaH[13C][18O]O2+  2.199e-009  2.017e-009    -8.658    -8.695    -0.037     (0)  
-   CaH[13C]O2[18O]+  2.199e-009  2.017e-009    -8.658    -8.695    -0.037     (0)  
-   CaH[13C]O[18O]O+  2.199e-009  2.017e-009    -8.658    -8.695    -0.037     (0)  
-   Ca[13C]O2[18O]  3.622e-010  3.628e-010    -9.441    -9.440     0.001     (0)  
-   H[13C][18O]O[18O]-  2.078e-010  1.901e-010    -9.682    -9.721    -0.039     (0)  
-   H[13C][18O]2O-  2.078e-010  1.901e-010    -9.682    -9.721    -0.039     (0)  
-   H[13C]O[18O]2-  2.078e-010  1.901e-010    -9.682    -9.721    -0.039     (0)  
-   [13C]O2[18O]-2  1.858e-010  1.302e-010    -9.731    -9.886    -0.155     (0)  
-[14C](-4)    0.000e+000
-   [14C]H4        0.000e+000  0.000e+000  -135.827  -135.827     0.001     (0)  
-[14C](4)     2.459e-015
-   H[14C]O3-      1.986e-015  1.817e-015   -14.702   -14.741    -0.039     (0)  
-   [14C]O2        4.133e-016  4.140e-016   -15.384   -15.383     0.001     (0)  
-   CaH[14C]O3+    4.194e-017  3.847e-017   -16.377   -16.415    -0.037     (0)  
-   H[14C][18O]O2-  3.963e-018  3.625e-018   -17.402   -17.441    -0.039     (0)  
-   H[14C]O[18O]O-  3.963e-018  3.625e-018   -17.402   -17.441    -0.039     (0)  
-   H[14C]O2[18O]-  3.963e-018  3.625e-018   -17.402   -17.441    -0.039     (0)  
-   Ca[14C]O3      2.299e-018  2.303e-018   -17.638   -17.638     0.001     (0)  
-   [14C]O[18O]    1.719e-018  1.721e-018   -17.765   -17.764     0.001     (0)  
-   [14C]O3-2      1.179e-018  8.263e-019   -17.928   -18.083    -0.155     (0)  
-   CaH[14C]O2[18O]+  8.368e-020  7.676e-020   -19.077   -19.115    -0.037     (0)  
-   CaH[14C][18O]O2+  8.368e-020  7.676e-020   -19.077   -19.115    -0.037     (0)  
-   CaH[14C]O[18O]O+  8.368e-020  7.676e-020   -19.077   -19.115    -0.037     (0)  
-   Ca[14C]O2[18O]  1.376e-020  1.379e-020   -19.861   -19.861     0.001     (0)  
-   H[14C]O[18O]2-  7.907e-021  7.233e-021   -20.102   -20.141    -0.039     (0)  
-   H[14C][18O]2O-  7.907e-021  7.233e-021   -20.102   -20.141    -0.039     (0)  
-   H[14C][18O]O[18O]-  7.907e-021  7.233e-021   -20.102   -20.141    -0.039     (0)  
-   [14C]O2[18O]-2  7.060e-021  4.946e-021   -20.151   -20.306    -0.155     (0)  
-[18O](-2)    1.109e-001
-   H2[18O]        1.108e-001  1.991e-003    -0.955    -2.701    -1.746     (0)  
-   HCO2[18O]-     9.385e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   HC[18O]O2-     9.385e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-     9.385e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   CO[18O]        4.141e-006  4.148e-006    -5.383    -5.382     0.001     (0)  
-   CaHCO2[18O]+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-[18O](0)     8.655e-017
-   O[18O]         8.637e-017  8.652e-017   -16.064   -16.063     0.001     (0)  
-   [18O]2         8.616e-020  8.631e-020   -19.065   -19.064     0.001     (0)  
-
-------------------------------Saturation indices-------------------------------
-
-	Phase               SI   log IAP   log K(298 K,   1 atm)
-
-	[13C][18O]2(g)   -8.86    -10.36   -1.50  [13C][18O]2
-	[13C]H4(g)     -122.54   -125.40   -2.86  [13C]H4
-	[13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
-	[13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
-	[14C][18O]2(g)  -19.28    -20.78   -1.50  [14C][18O]2
-	[14C]H4(g)     -132.97   -135.83   -2.86  [14C]H4
-	[14C]O2(g)      -13.91    -15.38   -1.47  [14C]O2
-	[14C]O[18O](g)  -16.30    -18.08   -1.79  [14C]O[18O]
-	[18O]2(g)       -16.77    -19.06   -2.29  [18O]2
-	C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
-	Ca[13C][18O]3(s) -10.02     -1.87    8.16  Ca[13C][18O]3
-	Ca[13C]O2[18O](s)  -4.17      3.53    7.71  Ca[13C]O2[18O]
-	Ca[13C]O3(s)     -1.96      6.23    8.20  Ca[13C]O3
-	Ca[13C]O[18O]2(s)  -6.86      0.83    7.69  Ca[13C]O[18O]2
-	Ca[14C][18O]3(s) -20.44    -12.29    8.15  Ca[14C][18O]3
-	Ca[14C]O2[18O](s) -14.59     -6.89    7.70  Ca[14C]O2[18O]
-	Ca[14C]O3(s)    -12.38     -4.19    8.19  Ca[14C]O3
-	Ca[14C]O[18O]2(s) -17.28     -9.59    7.69  Ca[14C]O[18O]2
-	CaC[18O]3(s)     -8.07      0.09    8.16  CaC[18O]3
-	CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
-	CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
-	Calcite          -0.01     -8.49   -8.48  CaCO3
-	CH4(g)         -120.58   -123.44   -2.86  CH4
-	CO2(g)           -1.53     -3.00   -1.47  CO2
-	CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-	H2(g)           -36.21    -39.36   -3.15  H2
-	H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
-	H2O(g)           -1.51     -0.00    1.51  H2O
-	O2(g)           -10.77    -13.66   -2.89  O2
-	O[18O](g)       -13.47    -16.36   -2.89  O[18O]
-
-
-------------------
-End of simulation.
-------------------
-
--------------------------------------
-Reading input data for simulation 19.
--------------------------------------
-
-	USE solution 1	
-	USE solid_solution 1	
-	USE reaction 1	
-	SAVE solution 1	        
-	END	
------------------------------------------
-Beginning of batch-reaction calculations.
------------------------------------------
-
-Reaction step 1.
-
-Using solution 1.	Solution after simulation 18.
-Using solid solution assemblage 1.	With [14C]
-Using reaction 1.	
-
-Reaction 1.	
-
-	 5.000e-004 moles of the following reaction have been added:
-
-	                 Relative
-	Reactant            moles
-
-	CaCO2[18O](s)        0.00608
-	CaCO[18O]2(s)        0.00001
-	CaC[18O]3(s)         0.00000
-	Ca[13C]O2[18O](s)      0.00007
-	Ca[13C]O3(s)         0.01101
-	Ca[13C]O[18O]2(s)      0.00000
-	Ca[13C][18O]3(s)      0.00000
-	Calcite              0.98283
-
-	                 Relative
-	Element             moles
-	C                    0.98893
-	Ca                   1.00000
-	O                    2.99384
-	[13C]                0.01108
-	[18O]                0.00618
-
-----------------------------------User print-----------------------------------
-
-Calcite added:   6.0000e-003 
-
---------------------------------Solid solutions--------------------------------
-
-
-Solid solution                Component        Moles  Delta moles   Mole fract
-
-Calcite                                    5.00e-004
-                                Calcite    4.91e-004    4.91e-004    9.83e-001
-                          CaCO2[18O](s)    3.03e-006    3.03e-006    6.05e-003
-                          CaCO[18O]2(s)    6.21e-009    6.21e-009    1.24e-005
-                           CaC[18O]3(s)    4.25e-012    4.25e-012    8.50e-009
-                           Ca[13C]O3(s)    5.47e-006    5.47e-006    1.09e-002
-                      Ca[13C]O2[18O](s)    3.37e-008    3.37e-008    6.73e-005
-                      Ca[13C]O[18O]2(s)    6.91e-011    6.91e-011    1.38e-007
-                       Ca[13C][18O]3(s)    4.73e-014    4.73e-014    9.46e-011
-                           Ca[14C]O3(s)    1.92e-016    1.92e-016    3.84e-013
-                      Ca[14C]O2[18O](s)    1.18e-018    1.18e-018    2.36e-015
-                      Ca[14C]O[18O]2(s)    2.43e-021    2.43e-021    4.85e-018
-                       Ca[14C][18O]3(s)    1.66e-024    1.66e-024    3.32e-021
-
---------------------------------Isotope Ratios---------------------------------
-
-            Isotope Ratio	       Ratio	    Input Units
-
-     R(18O)              	1.99518e-003	        -4.9946  permil    
-     R(13C)              	1.10874e-002	        -8.3046  permil    
-     R(14C)              	3.87850e-013	         32.984  pmc       
-     R(18O) H2O(l)       	1.99518e-003	        -4.9961  permil    
-     R(18O) OH-          	1.92122e-003	        -41.883  permil    
-     R(18O) H3O+         	2.04132e-003	         18.012  permil    
-     R(18O) O2(aq)       	1.99518e-003	        -4.9961  permil    
-     R(13C) CO2(aq)      	1.10080e-002	        -15.402  permil    
-     R(14C) CO2(aq)      	3.82314e-013	         32.513  pmc       
-     R(18O) CO2(aq)      	2.07915e-003	         36.878  permil    
-     R(18O) HCO3-        	1.99518e-003	        -4.9961  permil    
-     R(13C) HCO3-        	1.11038e-002	        -6.8359  permil    
-     R(14C) HCO3-        	3.88995e-013	         33.081  pmc       
-     R(18O) CO3-2        	1.99518e-003	        -4.9961  permil    
-     R(13C) CO3-2        	1.10878e-002	        -8.2611  permil    
-     R(14C) CO3-2        	3.87880e-013	         32.986  pmc       
-     R(18O) Calcite      	2.05262e-003	          23.65  permil    
-     R(13C) Calcite      	1.11258e-002	        -4.8688  permil    
-     R(14C) Calcite      	3.90538e-013	         33.212  pmc       
-
---------------------------------Isotope Alphas---------------------------------
-
-                                                              1000ln(Alpha)
-                                                         ----------------------
-     Isotope Ratio                   Solution alpha      Solution        25.0 C
-
-Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
-Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
-Alpha 18O O2(aq)/H2O(l)                           1  -2.2677e-009             0
-Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1  -5.6621e-012             0
-Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
-Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1  -1.5596e-009             0
-Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
-Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
-Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
-Alpha 13C Calcite/CO2(aq)                    1.0107        10.641        10.641
-Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	C                5.840e-003  5.823e-003
-	Ca               2.451e-003  2.444e-003
-	[13C]            6.475e-005  6.456e-005
-	[14C]            2.265e-015  2.259e-015
-	[18O]            1.109e-001  1.106e-001
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   6.989      Charge balance
-                                       pe  =  11.123      Adjusted to redox equilibrium
-                        Activity of water  =   0.998
-                           Ionic strength  =  7.138e-003
-                       Mass of water (kg)  =  9.971e-001
-                 Total alkalinity (eq/kg)  =  4.902e-003
-                       Total CO2 (mol/kg)  =  5.840e-003
-                      Temperature (deg C)  =  25.00
-                  Electrical balance (eq)  = -2.983e-015
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  23
-                                  Total H  = 1.110126e+002
-                                  Total O  = 5.540996e+001
-
-----------------------------Distribution of species----------------------------
-
-                                               Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
-
-   H3O+           1.111e-007  1.027e-007    -6.954    -6.989    -0.034     (0)  
-   OH-            1.063e-007  9.713e-008    -6.973    -7.013    -0.039     (0)  
-   H2O            5.556e+001  9.980e-001     1.745    -0.001     0.000     18.07
-C(-4)        0.000e+000
-   CH4            0.000e+000  0.000e+000  -123.499  -123.498     0.001     (0)  
-C(4)         5.840e-003
-   HCO3-          4.704e-003  4.303e-003    -2.328    -2.366    -0.039     (0)  
-   CO2            9.959e-004  9.975e-004    -3.002    -3.001     0.001     (0)  
-   CaHCO3+        9.933e-005  9.112e-005    -4.003    -4.040    -0.037     (0)  
-   HCO[18O]O-     9.385e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   HCO2[18O]-     9.385e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   HC[18O]O2-     9.385e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   CaCO3          5.461e-006  5.470e-006    -5.263    -5.262     0.001     (0)  
-   CO[18O]        4.141e-006  4.148e-006    -5.383    -5.382     0.001     (0)  
-   CO3-2          2.801e-006  1.962e-006    -5.553    -5.707    -0.155     (0)  
-   CaHCO2[18O]+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaCO2[18O]     3.269e-008  3.274e-008    -7.486    -7.485     0.001     (0)  
-   HC[18O]O[18O]-  1.872e-008  1.713e-008    -7.728    -7.766    -0.039     (0)  
-   HCO[18O]2-     1.872e-008  1.713e-008    -7.728    -7.766    -0.039     (0)  
-   HC[18O]2O-     1.872e-008  1.713e-008    -7.728    -7.766    -0.039     (0)  
-   CO2[18O]-2     1.677e-008  1.175e-008    -7.776    -7.930    -0.155     (0)  
-Ca           2.451e-003
-   Ca+2           2.345e-003  1.659e-003    -2.630    -2.780    -0.150     (0)  
-   CaHCO3+        9.933e-005  9.112e-005    -4.003    -4.040    -0.037     (0)  
-   CaCO3          5.461e-006  5.470e-006    -5.263    -5.262     0.001     (0)  
-   CaH[13C]O3+    1.103e-006  1.012e-006    -5.957    -5.995    -0.037     (0)  
-   CaHCO2[18O]+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   Ca[13C]O3      6.055e-008  6.065e-008    -7.218    -7.217     0.001     (0)  
-   CaCO2[18O]     3.269e-008  3.274e-008    -7.486    -7.485     0.001     (0)  
-H(0)         8.474e-040
-   H2             4.237e-040  4.244e-040   -39.373   -39.372     0.001     (0)  
-O(0)         4.621e-014
-   O2             2.301e-014  2.305e-014   -13.638   -13.637     0.001     (0)  
-   O[18O]         9.183e-017  9.198e-017   -16.037   -16.036     0.001     (0)  
-[13C](-4)    0.000e+000
-   [13C]H4        0.000e+000  0.000e+000  -125.457  -125.456     0.001     (0)  
-[13C](4)     6.475e-005
-   H[13C]O3-      5.223e-005  4.778e-005    -4.282    -4.321    -0.039     (0)  
-   [13C]O2        1.096e-005  1.098e-005    -4.960    -4.959     0.001     (0)  
-   CaH[13C]O3+    1.103e-006  1.012e-006    -5.957    -5.995    -0.037     (0)  
-   H[13C]O[18O]O-  1.042e-007  9.534e-008    -6.982    -7.021    -0.039     (0)  
-   H[13C]O2[18O]-  1.042e-007  9.534e-008    -6.982    -7.021    -0.039     (0)  
-   H[13C][18O]O2-  1.042e-007  9.534e-008    -6.982    -7.021    -0.039     (0)  
-   Ca[13C]O3      6.055e-008  6.065e-008    -7.218    -7.217     0.001     (0)  
-   [13C]O[18O]    4.559e-008  4.566e-008    -7.341    -7.340     0.001     (0)  
-   [13C]O3-2      3.106e-008  2.176e-008    -7.508    -7.662    -0.155     (0)  
-   CaH[13C]O2[18O]+  2.201e-009  2.019e-009    -8.657    -8.695    -0.037     (0)  
-   CaH[13C]O[18O]O+  2.201e-009  2.019e-009    -8.657    -8.695    -0.037     (0)  
-   CaH[13C][18O]O2+  2.201e-009  2.019e-009    -8.657    -8.695    -0.037     (0)  
-   Ca[13C]O2[18O]  3.624e-010  3.630e-010    -9.441    -9.440     0.001     (0)  
-   H[13C][18O]O[18O]-  2.079e-010  1.902e-010    -9.682    -9.721    -0.039     (0)  
-   H[13C][18O]2O-  2.079e-010  1.902e-010    -9.682    -9.721    -0.039     (0)  
-   H[13C]O[18O]2-  2.079e-010  1.902e-010    -9.682    -9.721    -0.039     (0)  
-   [13C]O2[18O]-2  1.859e-010  1.302e-010    -9.731    -9.885    -0.155     (0)  
-[14C](-4)    0.000e+000
-   [14C]H4        0.000e+000  0.000e+000  -135.916  -135.916     0.001     (0)  
-[14C](4)     2.265e-015
-   H[14C]O3-      1.830e-015  1.674e-015   -14.738   -14.776    -0.039     (0)  
-   [14C]O2        3.807e-016  3.814e-016   -15.419   -15.419     0.001     (0)  
-   CaH[14C]O3+    3.864e-017  3.544e-017   -16.413   -16.450    -0.037     (0)  
-   H[14C][18O]O2-  3.651e-018  3.340e-018   -17.438   -17.476    -0.039     (0)  
-   H[14C]O[18O]O-  3.651e-018  3.340e-018   -17.438   -17.476    -0.039     (0)  
-   H[14C]O2[18O]-  3.651e-018  3.340e-018   -17.438   -17.476    -0.039     (0)  
-   Ca[14C]O3      2.118e-018  2.122e-018   -17.674   -17.673     0.001     (0)  
-   [14C]O[18O]    1.583e-018  1.586e-018   -17.800   -17.800     0.001     (0)  
-   [14C]O3-2      1.087e-018  7.612e-019   -17.964   -18.118    -0.155     (0)  
-   CaH[14C]O2[18O]+  7.709e-020  7.072e-020   -19.113   -19.150    -0.037     (0)  
-   CaH[14C][18O]O2+  7.709e-020  7.072e-020   -19.113   -19.150    -0.037     (0)  
-   CaH[14C]O[18O]O+  7.709e-020  7.072e-020   -19.113   -19.150    -0.037     (0)  
-   Ca[14C]O2[18O]  1.268e-020  1.270e-020   -19.897   -19.896     0.001     (0)  
-   H[14C][18O]2O-  7.284e-021  6.664e-021   -20.138   -20.176    -0.039     (0)  
-   H[14C][18O]O[18O]-  7.284e-021  6.664e-021   -20.138   -20.176    -0.039     (0)  
-   H[14C]O[18O]2-  7.284e-021  6.664e-021   -20.138   -20.176    -0.039     (0)  
-   [14C]O2[18O]-2  6.504e-021  4.556e-021   -20.187   -20.341    -0.155     (0)  
-[18O](-2)    1.109e-001
-   H2[18O]        1.108e-001  1.991e-003    -0.955    -2.701    -1.746     (0)  
-   HCO2[18O]-     9.385e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   HC[18O]O2-     9.385e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-     9.385e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   CO[18O]        4.141e-006  4.148e-006    -5.383    -5.382     0.001     (0)  
-   CaHCO2[18O]+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-[18O](0)     9.201e-017
-   O[18O]         9.183e-017  9.198e-017   -16.037   -16.036     0.001     (0)  
-   [18O]2         9.161e-020  9.176e-020   -19.038   -19.037     0.001     (0)  
-
-------------------------------Saturation indices-------------------------------
-
-	Phase               SI   log IAP   log K(298 K,   1 atm)
-
-	[13C][18O]2(g)   -8.86    -10.36   -1.50  [13C][18O]2
-	[13C]H4(g)     -122.60   -125.46   -2.86  [13C]H4
-	[13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
-	[13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
-	[14C][18O]2(g)  -19.32    -20.82   -1.50  [14C][18O]2
-	[14C]H4(g)     -133.06   -135.92   -2.86  [14C]H4
-	[14C]O2(g)      -13.95    -15.42   -1.47  [14C]O2
-	[14C]O[18O](g)  -16.33    -18.12   -1.79  [14C]O[18O]
-	[18O]2(g)       -16.75    -19.04   -2.29  [18O]2
-	C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
-	Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
-	Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
-	Ca[13C]O3(s)     -1.96      6.24    8.20  Ca[13C]O3
-	Ca[13C]O[18O]2(s)  -6.86      0.84    7.69  Ca[13C]O[18O]2
-	Ca[14C][18O]3(s) -20.48    -12.32    8.15  Ca[14C][18O]3
-	Ca[14C]O2[18O](s) -14.63     -6.92    7.70  Ca[14C]O2[18O]
-	Ca[14C]O3(s)    -12.42     -4.22    8.19  Ca[14C]O3
-	Ca[14C]O[18O]2(s) -17.31     -9.62    7.69  Ca[14C]O[18O]2
-	CaC[18O]3(s)     -8.07      0.09    8.16  CaC[18O]3
-	CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
-	CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
-	Calcite          -0.01     -8.49   -8.48  CaCO3
-	CH4(g)         -120.64   -123.50   -2.86  CH4
-	CO2(g)           -1.53     -3.00   -1.47  CO2
-	CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-	H2(g)           -36.22    -39.37   -3.15  H2
-	H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
-	H2O(g)           -1.51     -0.00    1.51  H2O
-	O2(g)           -10.74    -13.64   -2.89  O2
-	O[18O](g)       -13.44    -16.34   -2.89  O[18O]
-
-
-------------------
-End of simulation.
-------------------
-
--------------------------------------
-Reading input data for simulation 20.
--------------------------------------
-
-	USE solution 1	
-	USE solid_solution 1	
-	USE reaction 1	
-	SAVE solution 1	        
-	END	
------------------------------------------
-Beginning of batch-reaction calculations.
------------------------------------------
-
-Reaction step 1.
-
-Using solution 1.	Solution after simulation 19.
-Using solid solution assemblage 1.	With [14C]
-Using reaction 1.	
-
-Reaction 1.	
-
-	 5.000e-004 moles of the following reaction have been added:
-
-	                 Relative
-	Reactant            moles
-
-	CaCO2[18O](s)        0.00608
-	CaCO[18O]2(s)        0.00001
-	CaC[18O]3(s)         0.00000
-	Ca[13C]O2[18O](s)      0.00007
-	Ca[13C]O3(s)         0.01101
-	Ca[13C]O[18O]2(s)      0.00000
-	Ca[13C][18O]3(s)      0.00000
-	Calcite              0.98283
-
-	                 Relative
-	Element             moles
-	C                    0.98893
-	Ca                   1.00000
-	O                    2.99384
-	[13C]                0.01108
-	[18O]                0.00618
-
-----------------------------------User print-----------------------------------
-
-Calcite added:   6.5000e-003 
-
---------------------------------Solid solutions--------------------------------
-
-
-Solid solution                Component        Moles  Delta moles   Mole fract
-
-Calcite                                    5.00e-004
-                                Calcite    4.91e-004    4.91e-004    9.83e-001
-                          CaCO2[18O](s)    3.03e-006    3.03e-006    6.05e-003
-                          CaCO[18O]2(s)    6.21e-009    6.21e-009    1.24e-005
-                           CaC[18O]3(s)    4.25e-012    4.25e-012    8.50e-009
-                           Ca[13C]O3(s)    5.47e-006    5.47e-006    1.09e-002
-                      Ca[13C]O2[18O](s)    3.37e-008    3.37e-008    6.74e-005
-                      Ca[13C]O[18O]2(s)    6.92e-011    6.92e-011    1.38e-007
-                       Ca[13C][18O]3(s)    4.73e-014    4.73e-014    9.46e-011
-                           Ca[14C]O3(s)    1.77e-016    1.77e-016    3.54e-013
-                      Ca[14C]O2[18O](s)    1.09e-018    1.09e-018    2.18e-015
-                      Ca[14C]O[18O]2(s)    2.23e-021    2.23e-021    4.47e-018
-                       Ca[14C][18O]3(s)    1.53e-024    1.53e-024    3.06e-021
-
---------------------------------Isotope Ratios---------------------------------
-
-            Isotope Ratio	       Ratio	    Input Units
-
-     R(18O)              	1.99519e-003	        -4.9944  permil    
-     R(13C)              	1.10934e-002	        -7.7616  permil    
-     R(14C)              	3.57300e-013	         30.386  pmc       
-     R(18O) H2O(l)       	1.99518e-003	        -4.9959  permil    
-     R(18O) OH-          	1.92122e-003	        -41.883  permil    
-     R(18O) H3O+         	2.04132e-003	         18.012  permil    
-     R(18O) O2(aq)       	1.99518e-003	        -4.9959  permil    
-     R(13C) CO2(aq)      	1.10140e-002	        -14.863  permil    
-     R(14C) CO2(aq)      	3.52201e-013	         29.952  pmc       
-     R(18O) CO2(aq)      	2.07915e-003	         36.878  permil    
-     R(18O) HCO3-        	1.99518e-003	        -4.9959  permil    
-     R(13C) HCO3-        	1.11099e-002	         -6.292  permil    
-     R(14C) HCO3-        	3.58355e-013	         30.475  pmc       
-     R(18O) CO3-2        	1.99518e-003	        -4.9959  permil    
-     R(13C) CO3-2        	1.10939e-002	        -7.7181  permil    
-     R(14C) CO3-2        	3.57328e-013	         30.388  pmc       
-     R(18O) Calcite      	2.05262e-003	          23.65  permil    
-     R(13C) Calcite      	1.11319e-002	        -4.3238  permil    
-     R(14C) Calcite      	3.59776e-013	         30.596  pmc       
-
---------------------------------Isotope Alphas---------------------------------
-
-                                                              1000ln(Alpha)
-                                                         ----------------------
-     Isotope Ratio                   Solution alpha      Solution        25.0 C
-
-Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
-Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
-Alpha 18O O2(aq)/H2O(l)                           1  -2.2654e-009             0
-Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1   1.1102e-012             0
-Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
-Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1  -1.7163e-009             0
-Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
-Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
-Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
-Alpha 13C Calcite/CO2(aq)                    1.0107        10.641        10.641
-Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	C                5.840e-003  5.823e-003
-	Ca               2.451e-003  2.444e-003
-	[13C]            6.479e-005  6.460e-005
-	[14C]            2.087e-015  2.081e-015
-	[18O]            1.109e-001  1.106e-001
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   6.989      Charge balance
-                                       pe  =  11.116      Adjusted to redox equilibrium
-                        Activity of water  =   0.998
-                           Ionic strength  =  7.138e-003
-                       Mass of water (kg)  =  9.971e-001
-                 Total alkalinity (eq/kg)  =  4.902e-003
-                       Total CO2 (mol/kg)  =  5.840e-003
-                      Temperature (deg C)  =  25.00
-                  Electrical balance (eq)  = -3.000e-015
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  26
-                                  Total H  = 1.110126e+002
-                                  Total O  = 5.540996e+001
-
-----------------------------Distribution of species----------------------------
-
-                                               Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
-
-   H3O+           1.111e-007  1.027e-007    -6.954    -6.989    -0.034     (0)  
-   OH-            1.063e-007  9.713e-008    -6.973    -7.013    -0.039     (0)  
-   H2O            5.556e+001  9.980e-001     1.745    -0.001     0.000     18.07
-C(-4)        0.000e+000
-   CH4            0.000e+000  0.000e+000  -123.443  -123.442     0.001     (0)  
-C(4)         5.840e-003
-   HCO3-          4.704e-003  4.303e-003    -2.328    -2.366    -0.039     (0)  
-   CO2            9.959e-004  9.975e-004    -3.002    -3.001     0.001     (0)  
-   CaHCO3+        9.933e-005  9.112e-005    -4.003    -4.040    -0.037     (0)  
-   HCO2[18O]-     9.385e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   HC[18O]O2-     9.385e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-     9.385e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   CaCO3          5.461e-006  5.470e-006    -5.263    -5.262     0.001     (0)  
-   CO[18O]        4.141e-006  4.148e-006    -5.383    -5.382     0.001     (0)  
-   CO3-2          2.801e-006  1.962e-006    -5.553    -5.707    -0.155     (0)  
-   CaHCO2[18O]+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaCO2[18O]     3.269e-008  3.274e-008    -7.486    -7.485     0.001     (0)  
-   HC[18O]O[18O]-  1.872e-008  1.713e-008    -7.728    -7.766    -0.039     (0)  
-   HCO[18O]2-     1.872e-008  1.713e-008    -7.728    -7.766    -0.039     (0)  
-   HC[18O]2O-     1.872e-008  1.713e-008    -7.728    -7.766    -0.039     (0)  
-   CO2[18O]-2     1.677e-008  1.175e-008    -7.776    -7.930    -0.155     (0)  
-Ca           2.451e-003
-   Ca+2           2.345e-003  1.659e-003    -2.630    -2.780    -0.150     (0)  
-   CaHCO3+        9.933e-005  9.112e-005    -4.003    -4.040    -0.037     (0)  
-   CaCO3          5.461e-006  5.470e-006    -5.263    -5.262     0.001     (0)  
-   CaH[13C]O3+    1.104e-006  1.012e-006    -5.957    -5.995    -0.037     (0)  
-   CaHCO2[18O]+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   Ca[13C]O3      6.058e-008  6.068e-008    -7.218    -7.217     0.001     (0)  
-   CaCO2[18O]     3.269e-008  3.274e-008    -7.486    -7.485     0.001     (0)  
-H(0)         8.749e-040
-   H2             4.374e-040  4.382e-040   -39.359   -39.358     0.001     (0)  
-O(0)         4.335e-014
-   O2             2.159e-014  2.163e-014   -13.666   -13.665     0.001     (0)  
-   O[18O]         8.615e-017  8.629e-017   -16.065   -16.064     0.001     (0)  
-[13C](-4)    0.000e+000
-   [13C]H4        0.000e+000  0.000e+000  -125.401  -125.401     0.001     (0)  
-[13C](4)     6.479e-005
-   H[13C]O3-      5.226e-005  4.781e-005    -4.282    -4.320    -0.039     (0)  
-   [13C]O2        1.097e-005  1.099e-005    -4.960    -4.959     0.001     (0)  
-   CaH[13C]O3+    1.104e-006  1.012e-006    -5.957    -5.995    -0.037     (0)  
-   H[13C]O2[18O]-  1.043e-007  9.539e-008    -6.982    -7.021    -0.039     (0)  
-   H[13C][18O]O2-  1.043e-007  9.539e-008    -6.982    -7.021    -0.039     (0)  
-   H[13C]O[18O]O-  1.043e-007  9.539e-008    -6.982    -7.021    -0.039     (0)  
-   Ca[13C]O3      6.058e-008  6.068e-008    -7.218    -7.217     0.001     (0)  
-   [13C]O[18O]    4.561e-008  4.568e-008    -7.341    -7.340     0.001     (0)  
-   [13C]O3-2      3.108e-008  2.177e-008    -7.508    -7.662    -0.155     (0)  
-   CaH[13C]O[18O]O+  2.202e-009  2.020e-009    -8.657    -8.695    -0.037     (0)  
-   CaH[13C][18O]O2+  2.202e-009  2.020e-009    -8.657    -8.695    -0.037     (0)  
-   CaH[13C]O2[18O]+  2.202e-009  2.020e-009    -8.657    -8.695    -0.037     (0)  
-   Ca[13C]O2[18O]  3.626e-010  3.632e-010    -9.441    -9.440     0.001     (0)  
-   H[13C][18O]O[18O]-  2.080e-010  1.903e-010    -9.682    -9.721    -0.039     (0)  
-   H[13C][18O]2O-  2.080e-010  1.903e-010    -9.682    -9.721    -0.039     (0)  
-   H[13C]O[18O]2-  2.080e-010  1.903e-010    -9.682    -9.721    -0.039     (0)  
-   [13C]O2[18O]-2  1.860e-010  1.303e-010    -9.730    -9.885    -0.155     (0)  
-[14C](-4)    0.000e+000
-   [14C]H4        0.000e+000  0.000e+000  -135.896  -135.896     0.001     (0)  
-[14C](4)     2.087e-015
-   H[14C]O3-      1.686e-015  1.542e-015   -14.773   -14.812    -0.039     (0)  
-   [14C]O2        3.507e-016  3.513e-016   -15.455   -15.454     0.001     (0)  
-   CaH[14C]O3+    3.559e-017  3.265e-017   -16.449   -16.486    -0.037     (0)  
-   H[14C][18O]O2-  3.363e-018  3.077e-018   -17.473   -17.512    -0.039     (0)  
-   H[14C]O[18O]O-  3.363e-018  3.077e-018   -17.473   -17.512    -0.039     (0)  
-   H[14C]O2[18O]-  3.363e-018  3.077e-018   -17.473   -17.512    -0.039     (0)  
-   Ca[14C]O3      1.951e-018  1.955e-018   -17.710   -17.709     0.001     (0)  
-   [14C]O[18O]    1.458e-018  1.461e-018   -17.836   -17.835     0.001     (0)  
-   [14C]O3-2      1.001e-018  7.012e-019   -18.000   -18.154    -0.155     (0)  
-   CaH[14C]O2[18O]+  7.102e-020  6.515e-020   -19.149   -19.186    -0.037     (0)  
-   CaH[14C][18O]O2+  7.102e-020  6.515e-020   -19.149   -19.186    -0.037     (0)  
-   CaH[14C]O[18O]O+  7.102e-020  6.515e-020   -19.149   -19.186    -0.037     (0)  
-   Ca[14C]O2[18O]  1.168e-020  1.170e-020   -19.933   -19.932     0.001     (0)  
-   H[14C][18O]O[18O]-  6.710e-021  6.139e-021   -20.173   -20.212    -0.039     (0)  
-   H[14C]O[18O]2-  6.710e-021  6.139e-021   -20.173   -20.212    -0.039     (0)  
-   H[14C][18O]2O-  6.710e-021  6.139e-021   -20.173   -20.212    -0.039     (0)  
-   [14C]O2[18O]-2  5.991e-021  4.197e-021   -20.222   -20.377    -0.155     (0)  
-[18O](-2)    1.109e-001
-   H2[18O]        1.108e-001  1.991e-003    -0.955    -2.701    -1.746     (0)  
-   HCO2[18O]-     9.385e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   HC[18O]O2-     9.385e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-     9.385e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   CO[18O]        4.141e-006  4.148e-006    -5.383    -5.382     0.001     (0)  
-   CaHCO2[18O]+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-[18O](0)     8.632e-017
-   O[18O]         8.615e-017  8.629e-017   -16.065   -16.064     0.001     (0)  
-   [18O]2         8.594e-020  8.608e-020   -19.066   -19.065     0.001     (0)  
-
-------------------------------Saturation indices-------------------------------
-
-	Phase               SI   log IAP   log K(298 K,   1 atm)
-
-	[13C][18O]2(g)   -8.86    -10.36   -1.50  [13C][18O]2
-	[13C]H4(g)     -122.54   -125.40   -2.86  [13C]H4
-	[13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
-	[13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
-	[14C][18O]2(g)  -19.35    -20.85   -1.50  [14C][18O]2
-	[14C]H4(g)     -133.04   -135.90   -2.86  [14C]H4
-	[14C]O2(g)      -13.99    -15.45   -1.47  [14C]O2
-	[14C]O[18O](g)  -16.37    -18.15   -1.79  [14C]O[18O]
-	[18O]2(g)       -16.77    -19.07   -2.29  [18O]2
-	C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
-	Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
-	Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
-	Ca[13C]O3(s)     -1.96      6.24    8.20  Ca[13C]O3
-	Ca[13C]O[18O]2(s)  -6.86      0.84    7.69  Ca[13C]O[18O]2
-	Ca[14C][18O]3(s) -20.51    -12.36    8.15  Ca[14C][18O]3
-	Ca[14C]O2[18O](s) -14.66     -6.96    7.70  Ca[14C]O2[18O]
-	Ca[14C]O3(s)    -12.45     -4.26    8.19  Ca[14C]O3
-	Ca[14C]O[18O]2(s) -17.35     -9.66    7.69  Ca[14C]O[18O]2
-	CaC[18O]3(s)     -8.07      0.09    8.16  CaC[18O]3
-	CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
-	CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
-	Calcite          -0.01     -8.49   -8.48  CaCO3
-	CH4(g)         -120.58   -123.44   -2.86  CH4
-	CO2(g)           -1.53     -3.00   -1.47  CO2
-	CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-	H2(g)           -36.21    -39.36   -3.15  H2
-	H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
-	H2O(g)           -1.51     -0.00    1.51  H2O
-	O2(g)           -10.77    -13.67   -2.89  O2
-	O[18O](g)       -13.47    -16.37   -2.89  O[18O]
-
-
-------------------
-End of simulation.
-------------------
-
--------------------------------------
-Reading input data for simulation 21.
--------------------------------------
-
-	USE solution 1	
-	USE solid_solution 1	
-	USE reaction 1	
-	SAVE solution 1	        
-	END	
------------------------------------------
-Beginning of batch-reaction calculations.
------------------------------------------
-
-Reaction step 1.
-
-Using solution 1.	Solution after simulation 20.
-Using solid solution assemblage 1.	With [14C]
-Using reaction 1.	
-
-Reaction 1.	
-
-	 5.000e-004 moles of the following reaction have been added:
-
-	                 Relative
-	Reactant            moles
-
-	CaCO2[18O](s)        0.00608
-	CaCO[18O]2(s)        0.00001
-	CaC[18O]3(s)         0.00000
-	Ca[13C]O2[18O](s)      0.00007
-	Ca[13C]O3(s)         0.01101
-	Ca[13C]O[18O]2(s)      0.00000
-	Ca[13C][18O]3(s)      0.00000
-	Calcite              0.98283
-
-	                 Relative
-	Element             moles
-	C                    0.98893
-	Ca                   1.00000
-	O                    2.99384
-	[13C]                0.01108
-	[18O]                0.00618
-
-----------------------------------User print-----------------------------------
-
-Calcite added:   7.0000e-003 
-
---------------------------------Solid solutions--------------------------------
-
-
-Solid solution                Component        Moles  Delta moles   Mole fract
-
-Calcite                                    5.00e-004
-                                Calcite    4.91e-004    4.91e-004    9.83e-001
-                          CaCO2[18O](s)    3.03e-006    3.03e-006    6.05e-003
-                          CaCO[18O]2(s)    6.21e-009    6.21e-009    1.24e-005
-                           CaC[18O]3(s)    4.25e-012    4.25e-012    8.50e-009
-                           Ca[13C]O3(s)    5.47e-006    5.47e-006    1.09e-002
-                      Ca[13C]O2[18O](s)    3.37e-008    3.37e-008    6.74e-005
-                      Ca[13C]O[18O]2(s)    6.92e-011    6.92e-011    1.38e-007
-                       Ca[13C][18O]3(s)    4.73e-014    4.73e-014    9.47e-011
-                           Ca[14C]O3(s)    1.63e-016    1.63e-016    3.26e-013
-                      Ca[14C]O2[18O](s)    1.00e-018    1.00e-018    2.01e-015
-                      Ca[14C]O[18O]2(s)    2.06e-021    2.06e-021    4.12e-018
-                       Ca[14C][18O]3(s)    1.41e-024    1.41e-024    2.82e-021
-
---------------------------------Isotope Ratios---------------------------------
-
-            Isotope Ratio	       Ratio	    Input Units
-
-     R(18O)              	1.99519e-003	        -4.9943  permil    
-     R(13C)              	1.10990e-002	        -7.2611  permil    
-     R(14C)              	3.29157e-013	         27.992  pmc       
-     R(18O) H2O(l)       	1.99518e-003	        -4.9958  permil    
-     R(18O) OH-          	1.92122e-003	        -41.883  permil    
-     R(18O) H3O+         	2.04132e-003	         18.012  permil    
-     R(18O) O2(aq)       	1.99518e-003	        -4.9958  permil    
-     R(13C) CO2(aq)      	1.10196e-002	        -14.366  permil    
-     R(14C) CO2(aq)      	3.24459e-013	         27.593  pmc       
-     R(18O) CO2(aq)      	2.07915e-003	         36.878  permil    
-     R(18O) HCO3-        	1.99518e-003	        -4.9958  permil    
-     R(13C) HCO3-        	1.11155e-002	        -5.7908  permil    
-     R(14C) HCO3-        	3.30129e-013	         28.075  pmc       
-     R(18O) CO3-2        	1.99518e-003	        -4.9958  permil    
-     R(13C) CO3-2        	1.10995e-002	        -7.2176  permil    
-     R(14C) CO3-2        	3.29182e-013	         27.994  pmc       
-     R(18O) Calcite      	2.05262e-003	          23.65  permil    
-     R(13C) Calcite      	1.11375e-002	        -3.8217  permil    
-     R(14C) Calcite      	3.31438e-013	         28.186  pmc       
-
---------------------------------Isotope Alphas---------------------------------
-
-                                                              1000ln(Alpha)
-                                                         ----------------------
-     Isotope Ratio                   Solution alpha      Solution        25.0 C
-
-Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
-Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
-Alpha 18O O2(aq)/H2O(l)                           1  -2.2371e-009             0
-Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1   8.8818e-013             0
-Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
-Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1   -1.771e-009             0
-Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
-Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
-Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
-Alpha 13C Calcite/CO2(aq)                    1.0107        10.641        10.641
-Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	C                5.840e-003  5.823e-003
-	Ca               2.451e-003  2.444e-003
-	[13C]            6.482e-005  6.463e-005
-	[14C]            1.922e-015  1.917e-015
-	[18O]            1.109e-001  1.106e-001
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   6.989      Charge balance
-                                       pe  =  11.093      Adjusted to redox equilibrium
-                        Activity of water  =   0.998
-                           Ionic strength  =  7.138e-003
-                       Mass of water (kg)  =  9.971e-001
-                 Total alkalinity (eq/kg)  =  4.902e-003
-                       Total CO2 (mol/kg)  =  5.840e-003
-                      Temperature (deg C)  =  25.00
-                  Electrical balance (eq)  = -2.996e-015
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  18
-                                  Total H  = 1.110126e+002
-                                  Total O  = 5.540996e+001
-
-----------------------------Distribution of species----------------------------
-
-                                               Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
-
-   H3O+           1.111e-007  1.027e-007    -6.954    -6.989    -0.034     (0)  
-   OH-            1.063e-007  9.713e-008    -6.973    -7.013    -0.039     (0)  
-   H2O            5.556e+001  9.980e-001     1.745    -0.001     0.000     18.07
-C(-4)        0.000e+000
-   CH4            0.000e+000  0.000e+000  -123.258  -123.258     0.001     (0)  
-C(4)         5.840e-003
-   HCO3-          4.704e-003  4.303e-003    -2.328    -2.366    -0.039     (0)  
-   CO2            9.958e-004  9.975e-004    -3.002    -3.001     0.001     (0)  
-   CaHCO3+        9.933e-005  9.112e-005    -4.003    -4.040    -0.037     (0)  
-   HC[18O]O2-     9.385e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-     9.385e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   HCO2[18O]-     9.385e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   CaCO3          5.461e-006  5.470e-006    -5.263    -5.262     0.001     (0)  
-   CO[18O]        4.141e-006  4.148e-006    -5.383    -5.382     0.001     (0)  
-   CO3-2          2.801e-006  1.962e-006    -5.553    -5.707    -0.155     (0)  
-   CaHCO2[18O]+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaCO2[18O]     3.269e-008  3.274e-008    -7.486    -7.485     0.001     (0)  
-   HC[18O]O[18O]-  1.872e-008  1.713e-008    -7.728    -7.766    -0.039     (0)  
-   HCO[18O]2-     1.872e-008  1.713e-008    -7.728    -7.766    -0.039     (0)  
-   HC[18O]2O-     1.872e-008  1.713e-008    -7.728    -7.766    -0.039     (0)  
-   CO2[18O]-2     1.677e-008  1.175e-008    -7.776    -7.930    -0.155     (0)  
-Ca           2.451e-003
-   Ca+2           2.345e-003  1.659e-003    -2.630    -2.780    -0.150     (0)  
-   CaHCO3+        9.933e-005  9.112e-005    -4.003    -4.040    -0.037     (0)  
-   CaCO3          5.461e-006  5.470e-006    -5.263    -5.262     0.001     (0)  
-   CaH[13C]O3+    1.104e-006  1.013e-006    -5.957    -5.994    -0.037     (0)  
-   CaHCO2[18O]+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   Ca[13C]O3      6.061e-008  6.071e-008    -7.217    -7.217     0.001     (0)  
-   CaCO2[18O]     3.269e-008  3.274e-008    -7.486    -7.485     0.001     (0)  
-H(0)         9.732e-040
-   H2             4.866e-040  4.874e-040   -39.313   -39.312     0.001     (0)  
-O(0)         3.504e-014
-   O2             1.745e-014  1.748e-014   -13.758   -13.758     0.001     (0)  
-   O[18O]         6.963e-017  6.974e-017   -16.157   -16.157     0.001     (0)  
-[13C](-4)    0.000e+000
-   [13C]H4        0.000e+000  0.000e+000  -125.216  -125.215     0.001     (0)  
-[13C](4)     6.482e-005
-   H[13C]O3-      5.228e-005  4.783e-005    -4.282    -4.320    -0.039     (0)  
-   [13C]O2        1.097e-005  1.099e-005    -4.960    -4.959     0.001     (0)  
-   CaH[13C]O3+    1.104e-006  1.013e-006    -5.957    -5.994    -0.037     (0)  
-   H[13C][18O]O2-  1.043e-007  9.544e-008    -6.982    -7.020    -0.039     (0)  
-   H[13C]O[18O]O-  1.043e-007  9.544e-008    -6.982    -7.020    -0.039     (0)  
-   H[13C]O2[18O]-  1.043e-007  9.544e-008    -6.982    -7.020    -0.039     (0)  
-   Ca[13C]O3      6.061e-008  6.071e-008    -7.217    -7.217     0.001     (0)  
-   [13C]O[18O]    4.563e-008  4.571e-008    -7.341    -7.340     0.001     (0)  
-   [13C]O3-2      3.109e-008  2.178e-008    -7.507    -7.662    -0.155     (0)  
-   CaH[13C][18O]O2+  2.203e-009  2.021e-009    -8.657    -8.694    -0.037     (0)  
-   CaH[13C]O2[18O]+  2.203e-009  2.021e-009    -8.657    -8.694    -0.037     (0)  
-   CaH[13C]O[18O]O+  2.203e-009  2.021e-009    -8.657    -8.694    -0.037     (0)  
-   Ca[13C]O2[18O]  3.628e-010  3.634e-010    -9.440    -9.440     0.001     (0)  
-   H[13C][18O]O[18O]-  2.081e-010  1.904e-010    -9.682    -9.720    -0.039     (0)  
-   H[13C][18O]2O-  2.081e-010  1.904e-010    -9.682    -9.720    -0.039     (0)  
-   H[13C]O[18O]2-  2.081e-010  1.904e-010    -9.682    -9.720    -0.039     (0)  
-   [13C]O2[18O]-2  1.861e-010  1.304e-010    -9.730    -9.885    -0.155     (0)  
-[14C](-4)    0.000e+000
-   [14C]H4        0.000e+000  0.000e+000  -135.747  -135.746     0.001     (0)  
-[14C](4)     1.922e-015
-   H[14C]O3-      1.553e-015  1.421e-015   -14.809   -14.848    -0.039     (0)  
-   [14C]O2        3.231e-016  3.236e-016   -15.491   -15.490     0.001     (0)  
-   CaH[14C]O3+    3.279e-017  3.008e-017   -16.484   -16.522    -0.037     (0)  
-   H[14C][18O]O2-  3.098e-018  2.834e-018   -17.509   -17.548    -0.039     (0)  
-   H[14C]O[18O]O-  3.098e-018  2.834e-018   -17.509   -17.548    -0.039     (0)  
-   H[14C]O2[18O]-  3.098e-018  2.834e-018   -17.509   -17.548    -0.039     (0)  
-   Ca[14C]O3      1.798e-018  1.801e-018   -17.745   -17.745     0.001     (0)  
-   [14C]O[18O]    1.344e-018  1.346e-018   -17.872   -17.871     0.001     (0)  
-   [14C]O3-2      9.221e-019  6.460e-019   -18.035   -18.190    -0.155     (0)  
-   CaH[14C]O2[18O]+  6.542e-020  6.002e-020   -19.184   -19.222    -0.037     (0)  
-   CaH[14C][18O]O2+  6.542e-020  6.002e-020   -19.184   -19.222    -0.037     (0)  
-   CaH[14C]O[18O]O+  6.542e-020  6.002e-020   -19.184   -19.222    -0.037     (0)  
-   Ca[14C]O2[18O]  1.076e-020  1.078e-020   -19.968   -19.967     0.001     (0)  
-   H[14C]O[18O]2-  6.181e-021  5.655e-021   -20.209   -20.248    -0.039     (0)  
-   H[14C][18O]2O-  6.181e-021  5.655e-021   -20.209   -20.248    -0.039     (0)  
-   H[14C][18O]O[18O]-  6.181e-021  5.655e-021   -20.209   -20.248    -0.039     (0)  
-   [14C]O2[18O]-2  5.520e-021  3.867e-021   -20.258   -20.413    -0.155     (0)  
-[18O](-2)    1.109e-001
-   H2[18O]        1.108e-001  1.991e-003    -0.955    -2.701    -1.746     (0)  
-   HCO2[18O]-     9.385e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   HC[18O]O2-     9.385e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-     9.385e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   CO[18O]        4.141e-006  4.148e-006    -5.383    -5.382     0.001     (0)  
-   CaHCO2[18O]+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-[18O](0)     6.976e-017
-   O[18O]         6.963e-017  6.974e-017   -16.157   -16.157     0.001     (0)  
-   [18O]2         6.946e-020  6.957e-020   -19.158   -19.158     0.001     (0)  
-
-------------------------------Saturation indices-------------------------------
-
-	Phase               SI   log IAP   log K(298 K,   1 atm)
-
-	[13C][18O]2(g)   -8.86    -10.36   -1.50  [13C][18O]2
-	[13C]H4(g)     -122.36   -125.22   -2.86  [13C]H4
-	[13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
-	[13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
-	[14C][18O]2(g)  -19.39    -20.89   -1.50  [14C][18O]2
-	[14C]H4(g)     -132.89   -135.75   -2.86  [14C]H4
-	[14C]O2(g)      -14.02    -15.49   -1.47  [14C]O2
-	[14C]O[18O](g)  -16.40    -18.19   -1.79  [14C]O[18O]
-	[18O]2(g)       -16.87    -19.16   -2.29  [18O]2
-	C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
-	Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
-	Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
-	Ca[13C]O3(s)     -1.96      6.24    8.20  Ca[13C]O3
-	Ca[13C]O[18O]2(s)  -6.86      0.84    7.69  Ca[13C]O[18O]2
-	Ca[14C][18O]3(s) -20.55    -12.40    8.15  Ca[14C][18O]3
-	Ca[14C]O2[18O](s) -14.70     -7.00    7.70  Ca[14C]O2[18O]
-	Ca[14C]O3(s)    -12.49     -4.30    8.19  Ca[14C]O3
-	Ca[14C]O[18O]2(s) -17.39     -9.70    7.69  Ca[14C]O[18O]2
-	CaC[18O]3(s)     -8.07      0.09    8.16  CaC[18O]3
-	CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
-	CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
-	Calcite          -0.01     -8.49   -8.48  CaCO3
-	CH4(g)         -120.40   -123.26   -2.86  CH4
-	CO2(g)           -1.53     -3.00   -1.47  CO2
-	CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-	H2(g)           -36.16    -39.31   -3.15  H2
-	H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
-	H2O(g)           -1.51     -0.00    1.51  H2O
-	O2(g)           -10.87    -13.76   -2.89  O2
-	O[18O](g)       -13.57    -16.46   -2.89  O[18O]
-
-
-------------------
-End of simulation.
-------------------
-
--------------------------------------
-Reading input data for simulation 22.
--------------------------------------
-
-	USE solution 1	
-	USE solid_solution 1	
-	USE reaction 1	
-	SAVE solution 1	        
-	END	
------------------------------------------
-Beginning of batch-reaction calculations.
------------------------------------------
-
-Reaction step 1.
-
-Using solution 1.	Solution after simulation 21.
-Using solid solution assemblage 1.	With [14C]
-Using reaction 1.	
-
-Reaction 1.	
-
-	 5.000e-004 moles of the following reaction have been added:
-
-	                 Relative
-	Reactant            moles
-
-	CaCO2[18O](s)        0.00608
-	CaCO[18O]2(s)        0.00001
-	CaC[18O]3(s)         0.00000
-	Ca[13C]O2[18O](s)      0.00007
-	Ca[13C]O3(s)         0.01101
-	Ca[13C]O[18O]2(s)      0.00000
-	Ca[13C][18O]3(s)      0.00000
-	Calcite              0.98283
-
-	                 Relative
-	Element             moles
-	C                    0.98893
-	Ca                   1.00000
-	O                    2.99384
-	[13C]                0.01108
-	[18O]                0.00618
-
-----------------------------------User print-----------------------------------
-
-Calcite added:   7.5000e-003 
-
---------------------------------Solid solutions--------------------------------
-
-
-Solid solution                Component        Moles  Delta moles   Mole fract
-
-Calcite                                    5.00e-004
-                                Calcite    4.91e-004    4.91e-004    9.83e-001
-                          CaCO2[18O](s)    3.03e-006    3.03e-006    6.05e-003
-                          CaCO[18O]2(s)    6.21e-009    6.21e-009    1.24e-005
-                           CaC[18O]3(s)    4.25e-012    4.25e-012    8.50e-009
-                           Ca[13C]O3(s)    5.48e-006    5.48e-006    1.10e-002
-                      Ca[13C]O2[18O](s)    3.37e-008    3.37e-008    6.74e-005
-                      Ca[13C]O[18O]2(s)    6.92e-011    6.92e-011    1.38e-007
-                       Ca[13C][18O]3(s)    4.74e-014    4.74e-014    9.47e-011
-                           Ca[14C]O3(s)    1.50e-016    1.50e-016    3.00e-013
-                      Ca[14C]O2[18O](s)    9.24e-019    9.24e-019    1.85e-015
-                      Ca[14C]O[18O]2(s)    1.90e-021    1.90e-021    3.79e-018
-                       Ca[14C][18O]3(s)    1.30e-024    1.30e-024    2.60e-021
-
---------------------------------Isotope Ratios---------------------------------
-
-            Isotope Ratio	       Ratio	    Input Units
-
-     R(18O)              	1.99519e-003	        -4.9941  permil    
-     R(13C)              	1.11042e-002	           -6.8  permil    
-     R(14C)              	3.03230e-013	         25.787  pmc       
-     R(18O) H2O(l)       	1.99518e-003	        -4.9957  permil    
-     R(18O) OH-          	1.92122e-003	        -41.883  permil    
-     R(18O) H3O+         	2.04132e-003	         18.012  permil    
-     R(18O) O2(aq)       	1.99518e-003	        -4.9957  permil    
-     R(13C) CO2(aq)      	1.10247e-002	        -13.908  permil    
-     R(14C) CO2(aq)      	2.98902e-013	         25.419  pmc       
-     R(18O) CO2(aq)      	2.07915e-003	         36.878  permil    
-     R(18O) HCO3-        	1.99518e-003	        -4.9957  permil    
-     R(13C) HCO3-        	1.11206e-002	         -5.329  permil    
-     R(14C) HCO3-        	3.04125e-013	         25.863  pmc       
-     R(18O) CO3-2        	1.99518e-003	        -4.9957  permil    
-     R(13C) CO3-2        	1.11047e-002	        -6.7565  permil    
-     R(14C) CO3-2        	3.03253e-013	         25.789  pmc       
-     R(18O) Calcite      	2.05262e-003	         23.651  permil    
-     R(13C) Calcite      	1.11426e-002	        -3.3589  permil    
-     R(14C) Calcite      	3.05331e-013	         25.966  pmc       
-
---------------------------------Isotope Alphas---------------------------------
-
-                                                              1000ln(Alpha)
-                                                         ----------------------
-     Isotope Ratio                   Solution alpha      Solution        25.0 C
-
-Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
-Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
-Alpha 18O O2(aq)/H2O(l)                           1  -2.2577e-009             0
-Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1   4.4409e-013             0
-Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
-Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1  -1.6789e-009             0
-Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
-Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
-Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
-Alpha 13C Calcite/CO2(aq)                    1.0107        10.641        10.641
-Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	C                5.840e-003  5.823e-003
-	Ca               2.451e-003  2.444e-003
-	[13C]            6.485e-005  6.466e-005
-	[14C]            1.771e-015  1.766e-015
-	[18O]            1.109e-001  1.106e-001
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   6.989      Charge balance
-                                       pe  =  11.135      Adjusted to redox equilibrium
-                        Activity of water  =   0.998
-                           Ionic strength  =  7.138e-003
-                       Mass of water (kg)  =  9.971e-001
-                 Total alkalinity (eq/kg)  =  4.902e-003
-                       Total CO2 (mol/kg)  =  5.840e-003
-                      Temperature (deg C)  =  25.00
-                  Electrical balance (eq)  = -2.982e-015
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  22
-                                  Total H  = 1.110126e+002
-                                  Total O  = 5.540996e+001
-
-----------------------------Distribution of species----------------------------
-
-                                               Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
-
-   H3O+           1.111e-007  1.027e-007    -6.954    -6.989    -0.034     (0)  
-   OH-            1.063e-007  9.713e-008    -6.973    -7.013    -0.039     (0)  
-   H2O            5.556e+001  9.980e-001     1.745    -0.001     0.000     18.07
-C(-4)        0.000e+000
-   CH4            0.000e+000  0.000e+000  -123.591  -123.590     0.001     (0)  
-C(4)         5.840e-003
-   HCO3-          4.704e-003  4.303e-003    -2.328    -2.366    -0.039     (0)  
-   CO2            9.958e-004  9.975e-004    -3.002    -3.001     0.001     (0)  
-   CaHCO3+        9.933e-005  9.112e-005    -4.003    -4.040    -0.037     (0)  
-   HCO[18O]O-     9.385e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   HCO2[18O]-     9.385e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   HC[18O]O2-     9.385e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   CaCO3          5.461e-006  5.470e-006    -5.263    -5.262     0.001     (0)  
-   CO[18O]        4.141e-006  4.148e-006    -5.383    -5.382     0.001     (0)  
-   CO3-2          2.801e-006  1.962e-006    -5.553    -5.707    -0.155     (0)  
-   CaHCO2[18O]+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaCO2[18O]     3.269e-008  3.274e-008    -7.486    -7.485     0.001     (0)  
-   HC[18O]O[18O]-  1.872e-008  1.713e-008    -7.728    -7.766    -0.039     (0)  
-   HCO[18O]2-     1.872e-008  1.713e-008    -7.728    -7.766    -0.039     (0)  
-   HC[18O]2O-     1.872e-008  1.713e-008    -7.728    -7.766    -0.039     (0)  
-   CO2[18O]-2     1.677e-008  1.175e-008    -7.776    -7.930    -0.155     (0)  
-Ca           2.451e-003
-   Ca+2           2.345e-003  1.659e-003    -2.630    -2.780    -0.150     (0)  
-   CaHCO3+        9.933e-005  9.112e-005    -4.003    -4.040    -0.037     (0)  
-   CaCO3          5.461e-006  5.470e-006    -5.263    -5.262     0.001     (0)  
-   CaH[13C]O3+    1.105e-006  1.013e-006    -5.957    -5.994    -0.037     (0)  
-   CaHCO2[18O]+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   Ca[13C]O3      6.064e-008  6.074e-008    -7.217    -7.217     0.001     (0)  
-   CaCO2[18O]     3.269e-008  3.274e-008    -7.486    -7.485     0.001     (0)  
-H(0)         8.036e-040
-   H2             4.018e-040  4.025e-040   -39.396   -39.395     0.001     (0)  
-O(0)         5.138e-014
-   O2             2.559e-014  2.563e-014   -13.592   -13.591     0.001     (0)  
-   O[18O]         1.021e-016  1.023e-016   -15.991   -15.990     0.001     (0)  
-[13C](-4)    0.000e+000
-   [13C]H4        0.000e+000  0.000e+000  -125.548  -125.548     0.001     (0)  
-[13C](4)     6.485e-005
-   H[13C]O3-      5.231e-005  4.786e-005    -4.281    -4.320    -0.039     (0)  
-   [13C]O2        1.098e-005  1.100e-005    -4.959    -4.959     0.001     (0)  
-   CaH[13C]O3+    1.105e-006  1.013e-006    -5.957    -5.994    -0.037     (0)  
-   H[13C]O[18O]O-  1.044e-007  9.548e-008    -6.981    -7.020    -0.039     (0)  
-   H[13C]O2[18O]-  1.044e-007  9.548e-008    -6.981    -7.020    -0.039     (0)  
-   H[13C][18O]O2-  1.044e-007  9.548e-008    -6.981    -7.020    -0.039     (0)  
-   Ca[13C]O3      6.064e-008  6.074e-008    -7.217    -7.217     0.001     (0)  
-   [13C]O[18O]    4.565e-008  4.573e-008    -7.341    -7.340     0.001     (0)  
-   [13C]O3-2      3.111e-008  2.179e-008    -7.507    -7.662    -0.155     (0)  
-   CaH[13C]O2[18O]+  2.204e-009  2.022e-009    -8.657    -8.694    -0.037     (0)  
-   CaH[13C]O[18O]O+  2.204e-009  2.022e-009    -8.657    -8.694    -0.037     (0)  
-   CaH[13C][18O]O2+  2.204e-009  2.022e-009    -8.657    -8.694    -0.037     (0)  
-   Ca[13C]O2[18O]  3.630e-010  3.636e-010    -9.440    -9.439     0.001     (0)  
-   H[13C][18O]O[18O]-  2.082e-010  1.905e-010    -9.681    -9.720    -0.039     (0)  
-   H[13C][18O]2O-  2.082e-010  1.905e-010    -9.681    -9.720    -0.039     (0)  
-   H[13C]O[18O]2-  2.082e-010  1.905e-010    -9.681    -9.720    -0.039     (0)  
-   [13C]O2[18O]-2  1.862e-010  1.304e-010    -9.730    -9.885    -0.155     (0)  
-[14C](-4)    0.000e+000
-   [14C]H4        0.000e+000  0.000e+000  -136.115  -136.115     0.001     (0)  
-[14C](4)     1.771e-015
-   H[14C]O3-      1.431e-015  1.309e-015   -14.845   -14.883    -0.039     (0)  
-   [14C]O2        2.977e-016  2.981e-016   -15.526   -15.526     0.001     (0)  
-   CaH[14C]O3+    3.021e-017  2.771e-017   -16.520   -16.557    -0.037     (0)  
-   H[14C][18O]O2-  2.854e-018  2.611e-018   -17.545   -17.583    -0.039     (0)  
-   H[14C]O[18O]O-  2.854e-018  2.611e-018   -17.545   -17.583    -0.039     (0)  
-   H[14C]O2[18O]-  2.854e-018  2.611e-018   -17.545   -17.583    -0.039     (0)  
-   Ca[14C]O3      1.656e-018  1.659e-018   -17.781   -17.780     0.001     (0)  
-   [14C]O[18O]    1.238e-018  1.240e-018   -17.907   -17.907     0.001     (0)  
-   [14C]O3-2      8.495e-019  5.951e-019   -18.071   -18.225    -0.155     (0)  
-   CaH[14C]O2[18O]+  6.027e-020  5.529e-020   -19.220   -19.257    -0.037     (0)  
-   CaH[14C][18O]O2+  6.027e-020  5.529e-020   -19.220   -19.257    -0.037     (0)  
-   CaH[14C]O[18O]O+  6.027e-020  5.529e-020   -19.220   -19.257    -0.037     (0)  
-   Ca[14C]O2[18O]  9.912e-021  9.928e-021   -20.004   -20.003     0.001     (0)  
-   H[14C][18O]2O-  5.695e-021  5.210e-021   -20.245   -20.283    -0.039     (0)  
-   H[14C][18O]O[18O]-  5.695e-021  5.210e-021   -20.245   -20.283    -0.039     (0)  
-   H[14C]O[18O]2-  5.695e-021  5.210e-021   -20.245   -20.283    -0.039     (0)  
-   [14C]O2[18O]-2  5.085e-021  3.562e-021   -20.294   -20.448    -0.155     (0)  
-[18O](-2)    1.109e-001
-   H2[18O]        1.108e-001  1.991e-003    -0.955    -2.701    -1.746     (0)  
-   HCO2[18O]-     9.385e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   HC[18O]O2-     9.385e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-     9.385e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   CO[18O]        4.141e-006  4.148e-006    -5.383    -5.382     0.001     (0)  
-   CaHCO2[18O]+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-[18O](0)     1.023e-016
-   O[18O]         1.021e-016  1.023e-016   -15.991   -15.990     0.001     (0)  
-   [18O]2         1.019e-019  1.020e-019   -18.992   -18.991     0.001     (0)  
-
-------------------------------Saturation indices-------------------------------
-
-	Phase               SI   log IAP   log K(298 K,   1 atm)
-
-	[13C][18O]2(g)   -8.86    -10.36   -1.50  [13C][18O]2
-	[13C]H4(g)     -122.69   -125.55   -2.86  [13C]H4
-	[13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
-	[13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
-	[14C][18O]2(g)  -19.42    -20.93   -1.50  [14C][18O]2
-	[14C]H4(g)     -133.25   -136.11   -2.86  [14C]H4
-	[14C]O2(g)      -14.06    -15.53   -1.47  [14C]O2
-	[14C]O[18O](g)  -16.44    -18.23   -1.79  [14C]O[18O]
-	[18O]2(g)       -16.70    -18.99   -2.29  [18O]2
-	C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
-	Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
-	Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
-	Ca[13C]O3(s)     -1.96      6.24    8.20  Ca[13C]O3
-	Ca[13C]O[18O]2(s)  -6.86      0.84    7.69  Ca[13C]O[18O]2
-	Ca[14C][18O]3(s) -20.59    -12.43    8.15  Ca[14C][18O]3
-	Ca[14C]O2[18O](s) -14.73     -7.03    7.70  Ca[14C]O2[18O]
-	Ca[14C]O3(s)    -12.52     -4.33    8.19  Ca[14C]O3
-	Ca[14C]O[18O]2(s) -17.42     -9.73    7.69  Ca[14C]O[18O]2
-	CaC[18O]3(s)     -8.07      0.09    8.16  CaC[18O]3
-	CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
-	CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
-	Calcite          -0.01     -8.49   -8.48  CaCO3
-	CH4(g)         -120.73   -123.59   -2.86  CH4
-	CO2(g)           -1.53     -3.00   -1.47  CO2
-	CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-	H2(g)           -36.25    -39.40   -3.15  H2
-	H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
-	H2O(g)           -1.51     -0.00    1.51  H2O
-	O2(g)           -10.70    -13.59   -2.89  O2
-	O[18O](g)       -13.40    -16.29   -2.89  O[18O]
-
-
-------------------
-End of simulation.
-------------------
-
--------------------------------------
-Reading input data for simulation 23.
--------------------------------------
-
-	USE solution 1	
-	USE solid_solution 1	
-	USE reaction 1	
-	SAVE solution 1	        
-	END	
------------------------------------------
-Beginning of batch-reaction calculations.
------------------------------------------
-
-Reaction step 1.
-
-Using solution 1.	Solution after simulation 22.
-Using solid solution assemblage 1.	With [14C]
-Using reaction 1.	
-
-Reaction 1.	
-
-	 5.000e-004 moles of the following reaction have been added:
-
-	                 Relative
-	Reactant            moles
-
-	CaCO2[18O](s)        0.00608
-	CaCO[18O]2(s)        0.00001
-	CaC[18O]3(s)         0.00000
-	Ca[13C]O2[18O](s)      0.00007
-	Ca[13C]O3(s)         0.01101
-	Ca[13C]O[18O]2(s)      0.00000
-	Ca[13C][18O]3(s)      0.00000
-	Calcite              0.98283
-
-	                 Relative
-	Element             moles
-	C                    0.98893
-	Ca                   1.00000
-	O                    2.99384
-	[13C]                0.01108
-	[18O]                0.00618
-
-----------------------------------User print-----------------------------------
-
-Calcite added:   8.0000e-003 
-
---------------------------------Solid solutions--------------------------------
-
-
-Solid solution                Component        Moles  Delta moles   Mole fract
-
-Calcite                                    5.00e-004
-                                Calcite    4.91e-004    4.91e-004    9.83e-001
-                          CaCO2[18O](s)    3.03e-006    3.03e-006    6.05e-003
-                          CaCO[18O]2(s)    6.21e-009    6.21e-009    1.24e-005
-                           CaC[18O]3(s)    4.25e-012    4.25e-012    8.50e-009
-                           Ca[13C]O3(s)    5.48e-006    5.48e-006    1.10e-002
-                      Ca[13C]O2[18O](s)    3.37e-008    3.37e-008    6.75e-005
-                      Ca[13C]O[18O]2(s)    6.92e-011    6.92e-011    1.38e-007
-                       Ca[13C][18O]3(s)    4.74e-014    4.74e-014    9.48e-011
-                           Ca[14C]O3(s)    1.38e-016    1.38e-016    2.76e-013
-                      Ca[14C]O2[18O](s)    8.51e-019    8.51e-019    1.70e-015
-                      Ca[14C]O[18O]2(s)    1.75e-021    1.75e-021    3.49e-018
-                       Ca[14C][18O]3(s)    1.20e-024    1.19e-024    2.39e-021
-
---------------------------------Isotope Ratios---------------------------------
-
-            Isotope Ratio	       Ratio	    Input Units
-
-     R(18O)              	1.99519e-003	         -4.994  permil    
-     R(13C)              	1.11089e-002	        -6.3751  permil    
-     R(14C)              	2.79345e-013	         23.756  pmc       
-     R(18O) H2O(l)       	1.99518e-003	        -4.9955  permil    
-     R(18O) OH-          	1.92122e-003	        -41.883  permil    
-     R(18O) H3O+         	2.04132e-003	         18.012  permil    
-     R(18O) O2(aq)       	1.99518e-003	        -4.9955  permil    
-     R(13C) CO2(aq)      	1.10294e-002	        -13.486  permil    
-     R(14C) CO2(aq)      	2.75358e-013	         23.417  pmc       
-     R(18O) CO2(aq)      	2.07915e-003	         36.878  permil    
-     R(18O) HCO3-        	1.99518e-003	        -4.9955  permil    
-     R(13C) HCO3-        	1.11254e-002	        -4.9035  permil    
-     R(14C) HCO3-        	2.80170e-013	         23.826  pmc       
-     R(18O) CO3-2        	1.99518e-003	        -4.9955  permil    
-     R(13C) CO3-2        	1.11094e-002	        -6.3315  permil    
-     R(14C) CO3-2        	2.79366e-013	         23.758  pmc       
-     R(18O) Calcite      	2.05262e-003	         23.651  permil    
-     R(13C) Calcite      	1.11474e-002	        -2.9325  permil    
-     R(14C) Calcite      	2.81281e-013	         23.921  pmc       
-
---------------------------------Isotope Alphas---------------------------------
-
-                                                              1000ln(Alpha)
-                                                         ----------------------
-     Isotope Ratio                   Solution alpha      Solution        25.0 C
-
-Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
-Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
-Alpha 18O O2(aq)/H2O(l)                           1  -2.2736e-009             0
-Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1  -3.4417e-012             0
-Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
-Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1   -1.625e-009             0
-Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
-Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
-Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
-Alpha 13C Calcite/CO2(aq)                    1.0107        10.641        10.641
-Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	C                5.840e-003  5.823e-003
-	Ca               2.451e-003  2.444e-003
-	[13C]            6.488e-005  6.469e-005
-	[14C]            1.631e-015  1.627e-015
-	[18O]            1.109e-001  1.106e-001
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   6.989      Charge balance
-                                       pe  =  11.173      Adjusted to redox equilibrium
-                        Activity of water  =   0.998
-                           Ionic strength  =  7.138e-003
-                       Mass of water (kg)  =  9.971e-001
-                 Total alkalinity (eq/kg)  =  4.902e-003
-                       Total CO2 (mol/kg)  =  5.840e-003
-                      Temperature (deg C)  =  25.00
-                  Electrical balance (eq)  = -2.983e-015
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  26
-                                  Total H  = 1.110126e+002
-                                  Total O  = 5.540996e+001
-
-----------------------------Distribution of species----------------------------
-
-                                               Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
-
-   H3O+           1.111e-007  1.027e-007    -6.954    -6.989    -0.034     (0)  
-   OH-            1.063e-007  9.713e-008    -6.973    -7.013    -0.039     (0)  
-   H2O            5.556e+001  9.980e-001     1.745    -0.001     0.000     18.07
-C(-4)        0.000e+000
-   CH4            0.000e+000  0.000e+000  -123.897  -123.896     0.001     (0)  
-C(4)         5.840e-003
-   HCO3-          4.704e-003  4.303e-003    -2.328    -2.366    -0.039     (0)  
-   CO2            9.958e-004  9.975e-004    -3.002    -3.001     0.001     (0)  
-   CaHCO3+        9.933e-005  9.112e-005    -4.003    -4.040    -0.037     (0)  
-   HCO2[18O]-     9.385e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   HC[18O]O2-     9.385e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-     9.385e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   CaCO3          5.461e-006  5.470e-006    -5.263    -5.262     0.001     (0)  
-   CO[18O]        4.141e-006  4.148e-006    -5.383    -5.382     0.001     (0)  
-   CO3-2          2.801e-006  1.962e-006    -5.553    -5.707    -0.155     (0)  
-   CaHCO2[18O]+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaCO2[18O]     3.269e-008  3.274e-008    -7.486    -7.485     0.001     (0)  
-   HC[18O]O[18O]-  1.872e-008  1.713e-008    -7.728    -7.766    -0.039     (0)  
-   HCO[18O]2-     1.872e-008  1.713e-008    -7.728    -7.766    -0.039     (0)  
-   HC[18O]2O-     1.872e-008  1.713e-008    -7.728    -7.766    -0.039     (0)  
-   CO2[18O]-2     1.677e-008  1.175e-008    -7.776    -7.930    -0.155     (0)  
-Ca           2.451e-003
-   Ca+2           2.345e-003  1.659e-003    -2.630    -2.780    -0.150     (0)  
-   CaHCO3+        9.933e-005  9.112e-005    -4.003    -4.040    -0.037     (0)  
-   CaCO3          5.461e-006  5.470e-006    -5.263    -5.262     0.001     (0)  
-   CaH[13C]O3+    1.105e-006  1.014e-006    -5.957    -5.994    -0.037     (0)  
-   CaHCO2[18O]+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   Ca[13C]O3      6.067e-008  6.077e-008    -7.217    -7.216     0.001     (0)  
-   CaCO2[18O]     3.269e-008  3.274e-008    -7.486    -7.485     0.001     (0)  
-H(0)         6.739e-040
-   H2             3.369e-040  3.375e-040   -39.472   -39.472     0.001     (0)  
-O(0)         7.308e-014
-   O2             3.639e-014  3.645e-014   -13.439   -13.438     0.001     (0)  
-   O[18O]         1.452e-016  1.455e-016   -15.838   -15.837     0.001     (0)  
-[13C](-4)    0.000e+000
-   [13C]H4        0.000e+000  0.000e+000  -125.854  -125.854     0.001     (0)  
-[13C](4)     6.488e-005
-   H[13C]O3-      5.233e-005  4.788e-005    -4.281    -4.320    -0.039     (0)  
-   [13C]O2        1.098e-005  1.100e-005    -4.959    -4.959     0.001     (0)  
-   CaH[13C]O3+    1.105e-006  1.014e-006    -5.957    -5.994    -0.037     (0)  
-   H[13C]O2[18O]-  1.044e-007  9.552e-008    -6.981    -7.020    -0.039     (0)  
-   H[13C][18O]O2-  1.044e-007  9.552e-008    -6.981    -7.020    -0.039     (0)  
-   H[13C]O[18O]O-  1.044e-007  9.552e-008    -6.981    -7.020    -0.039     (0)  
-   Ca[13C]O3      6.067e-008  6.077e-008    -7.217    -7.216     0.001     (0)  
-   [13C]O[18O]    4.567e-008  4.575e-008    -7.340    -7.340     0.001     (0)  
-   [13C]O3-2      3.112e-008  2.180e-008    -7.507    -7.662    -0.155     (0)  
-   CaH[13C]O[18O]O+  2.205e-009  2.022e-009    -8.657    -8.694    -0.037     (0)  
-   CaH[13C][18O]O2+  2.205e-009  2.022e-009    -8.657    -8.694    -0.037     (0)  
-   CaH[13C]O2[18O]+  2.205e-009  2.022e-009    -8.657    -8.694    -0.037     (0)  
-   Ca[13C]O2[18O]  3.631e-010  3.637e-010    -9.440    -9.439     0.001     (0)  
-   H[13C][18O]O[18O]-  2.083e-010  1.906e-010    -9.681    -9.720    -0.039     (0)  
-   H[13C][18O]2O-  2.083e-010  1.906e-010    -9.681    -9.720    -0.039     (0)  
-   H[13C]O[18O]2-  2.083e-010  1.906e-010    -9.681    -9.720    -0.039     (0)  
-   [13C]O2[18O]-2  1.863e-010  1.305e-010    -9.730    -9.884    -0.155     (0)  
-[14C](-4)    0.000e+000
-   [14C]H4        0.000e+000  0.000e+000  -136.457  -136.456     0.001     (0)  
-[14C](4)     1.631e-015
-   H[14C]O3-      1.318e-015  1.206e-015   -14.880   -14.919    -0.039     (0)  
-   [14C]O2        2.742e-016  2.747e-016   -15.562   -15.561     0.001     (0)  
-   CaH[14C]O3+    2.783e-017  2.553e-017   -16.556   -16.593    -0.037     (0)  
-   H[14C][18O]O2-  2.629e-018  2.405e-018   -17.580   -17.619    -0.039     (0)  
-   H[14C]O[18O]O-  2.629e-018  2.405e-018   -17.580   -17.619    -0.039     (0)  
-   H[14C]O2[18O]-  2.629e-018  2.405e-018   -17.580   -17.619    -0.039     (0)  
-   Ca[14C]O3      1.526e-018  1.528e-018   -17.817   -17.816     0.001     (0)  
-   [14C]O[18O]    1.140e-018  1.142e-018   -17.943   -17.942     0.001     (0)  
-   [14C]O3-2      7.826e-019  5.482e-019   -18.106   -18.261    -0.155     (0)  
-   CaH[14C]O2[18O]+  5.552e-020  5.093e-020   -19.256   -19.293    -0.037     (0)  
-   CaH[14C][18O]O2+  5.552e-020  5.093e-020   -19.256   -19.293    -0.037     (0)  
-   CaH[14C]O[18O]O+  5.552e-020  5.093e-020   -19.256   -19.293    -0.037     (0)  
-   Ca[14C]O2[18O]  9.131e-021  9.146e-021   -20.039   -20.039     0.001     (0)  
-   H[14C][18O]O[18O]-  5.246e-021  4.799e-021   -20.280   -20.319    -0.039     (0)  
-   H[14C]O[18O]2-  5.246e-021  4.799e-021   -20.280   -20.319    -0.039     (0)  
-   H[14C][18O]2O-  5.246e-021  4.799e-021   -20.280   -20.319    -0.039     (0)  
-   [14C]O2[18O]-2  4.684e-021  3.282e-021   -20.329   -20.484    -0.155     (0)  
-[18O](-2)    1.109e-001
-   H2[18O]        1.108e-001  1.991e-003    -0.955    -2.701    -1.746     (0)  
-   HCO2[18O]-     9.385e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   HC[18O]O2-     9.385e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-     9.385e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   CO[18O]        4.141e-006  4.148e-006    -5.383    -5.382     0.001     (0)  
-   CaHCO2[18O]+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-[18O](0)     1.455e-016
-   O[18O]         1.452e-016  1.455e-016   -15.838   -15.837     0.001     (0)  
-   [18O]2         1.449e-019  1.451e-019   -18.839   -18.838     0.001     (0)  
-
-------------------------------Saturation indices-------------------------------
-
-	Phase               SI   log IAP   log K(298 K,   1 atm)
-
-	[13C][18O]2(g)   -8.86    -10.36   -1.50  [13C][18O]2
-	[13C]H4(g)     -122.99   -125.85   -2.86  [13C]H4
-	[13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
-	[13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
-	[14C][18O]2(g)  -19.46    -20.96   -1.50  [14C][18O]2
-	[14C]H4(g)     -133.60   -136.46   -2.86  [14C]H4
-	[14C]O2(g)      -14.09    -15.56   -1.47  [14C]O2
-	[14C]O[18O](g)  -16.47    -18.26   -1.79  [14C]O[18O]
-	[18O]2(g)       -16.55    -18.84   -2.29  [18O]2
-	C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
-	Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
-	Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
-	Ca[13C]O3(s)     -1.96      6.24    8.20  Ca[13C]O3
-	Ca[13C]O[18O]2(s)  -6.86      0.84    7.69  Ca[13C]O[18O]2
-	Ca[14C][18O]3(s) -20.62    -12.47    8.15  Ca[14C][18O]3
-	Ca[14C]O2[18O](s) -14.77     -7.07    7.70  Ca[14C]O2[18O]
-	Ca[14C]O3(s)    -12.56     -4.37    8.19  Ca[14C]O3
-	Ca[14C]O[18O]2(s) -17.46     -9.77    7.69  Ca[14C]O[18O]2
-	CaC[18O]3(s)     -8.07      0.09    8.16  CaC[18O]3
-	CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
-	CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
-	Calcite          -0.01     -8.49   -8.48  CaCO3
-	CH4(g)         -121.04   -123.90   -2.86  CH4
-	CO2(g)           -1.53     -3.00   -1.47  CO2
-	CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-	H2(g)           -36.32    -39.47   -3.15  H2
-	H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
-	H2O(g)           -1.51     -0.00    1.51  H2O
-	O2(g)           -10.55    -13.44   -2.89  O2
-	O[18O](g)       -13.25    -16.14   -2.89  O[18O]
-
-
-------------------
-End of simulation.
-------------------
-
--------------------------------------
-Reading input data for simulation 24.
--------------------------------------
-
-	USE solution 1	
-	USE solid_solution 1	
-	USE reaction 1	
-	SAVE solution 1	        
-	END	
------------------------------------------
-Beginning of batch-reaction calculations.
------------------------------------------
-
-Reaction step 1.
-
-Using solution 1.	Solution after simulation 23.
-Using solid solution assemblage 1.	With [14C]
-Using reaction 1.	
-
-Reaction 1.	
-
-	 5.000e-004 moles of the following reaction have been added:
-
-	                 Relative
-	Reactant            moles
-
-	CaCO2[18O](s)        0.00608
-	CaCO[18O]2(s)        0.00001
-	CaC[18O]3(s)         0.00000
-	Ca[13C]O2[18O](s)      0.00007
-	Ca[13C]O3(s)         0.01101
-	Ca[13C]O[18O]2(s)      0.00000
-	Ca[13C][18O]3(s)      0.00000
-	Calcite              0.98283
-
-	                 Relative
-	Element             moles
-	C                    0.98893
-	Ca                   1.00000
-	O                    2.99384
-	[13C]                0.01108
-	[18O]                0.00618
-
-----------------------------------User print-----------------------------------
-
-Calcite added:   8.5000e-003 
-
---------------------------------Solid solutions--------------------------------
-
-
-Solid solution                Component        Moles  Delta moles   Mole fract
-
-Calcite                                    5.00e-004
-                                Calcite    4.91e-004    4.91e-004    9.83e-001
-                          CaCO2[18O](s)    3.03e-006    3.03e-006    6.05e-003
-                          CaCO[18O]2(s)    6.21e-009    6.21e-009    1.24e-005
-                           CaC[18O]3(s)    4.25e-012    4.25e-012    8.50e-009
-                           Ca[13C]O3(s)    5.48e-006    5.48e-006    1.10e-002
-                      Ca[13C]O2[18O](s)    3.37e-008    3.37e-008    6.75e-005
-                      Ca[13C]O[18O]2(s)    6.93e-011    6.93e-011    1.39e-007
-                       Ca[13C][18O]3(s)    4.74e-014    4.74e-014    9.48e-011
-                           Ca[14C]O3(s)    1.27e-016    1.27e-016    2.55e-013
-                      Ca[14C]O2[18O](s)    7.84e-019    7.84e-019    1.57e-015
-                      Ca[14C]O[18O]2(s)    1.61e-021    1.61e-021    3.22e-018
-                       Ca[14C][18O]3(s)    1.10e-024    1.10e-024    2.20e-021
-
---------------------------------Isotope Ratios---------------------------------
-
-            Isotope Ratio	       Ratio	    Input Units
-
-     R(18O)              	1.99519e-003	        -4.9939  permil    
-     R(13C)              	1.11133e-002	        -5.9835  permil    
-     R(14C)              	2.57341e-013	         21.885  pmc       
-     R(18O) H2O(l)       	1.99518e-003	        -4.9954  permil    
-     R(18O) OH-          	1.92122e-003	        -41.883  permil    
-     R(18O) H3O+         	2.04132e-003	         18.012  permil    
-     R(18O) O2(aq)       	1.99518e-003	        -4.9954  permil    
-     R(13C) CO2(aq)      	1.10338e-002	        -13.097  permil    
-     R(14C) CO2(aq)      	2.53668e-013	         21.573  pmc       
-     R(18O) CO2(aq)      	2.07915e-003	         36.878  permil    
-     R(18O) HCO3-        	1.99518e-003	        -4.9954  permil    
-     R(13C) HCO3-        	1.11298e-002	        -4.5113  permil    
-     R(14C) HCO3-        	2.58101e-013	         21.949  pmc       
-     R(18O) CO3-2        	1.99518e-003	        -4.9954  permil    
-     R(13C) CO3-2        	1.11138e-002	        -5.9399  permil    
-     R(14C) CO3-2        	2.57361e-013	         21.887  pmc       
-     R(18O) Calcite      	2.05262e-003	         23.651  permil    
-     R(13C) Calcite      	1.11518e-002	        -2.5396  permil    
-     R(14C) Calcite      	2.59125e-013	         22.037  pmc       
-
---------------------------------Isotope Alphas---------------------------------
-
-                                                              1000ln(Alpha)
-                                                         ----------------------
-     Isotope Ratio                   Solution alpha      Solution        25.0 C
-
-Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
-Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
-Alpha 18O O2(aq)/H2O(l)                           1  -2.2543e-009             0
-Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1  -3.8858e-012             0
-Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
-Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1  -1.6815e-009             0
-Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
-Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
-Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
-Alpha 13C Calcite/CO2(aq)                    1.0107        10.641        10.641
-Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	C                5.840e-003  5.823e-003
-	Ca               2.451e-003  2.444e-003
-	[13C]            6.490e-005  6.471e-005
-	[14C]            1.503e-015  1.499e-015
-	[18O]            1.109e-001  1.106e-001
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   6.989      Charge balance
-                                       pe  =  11.161      Adjusted to redox equilibrium
-                        Activity of water  =   0.998
-                           Ionic strength  =  7.138e-003
-                       Mass of water (kg)  =  9.971e-001
-                 Total alkalinity (eq/kg)  =  4.902e-003
-                       Total CO2 (mol/kg)  =  5.840e-003
-                      Temperature (deg C)  =  25.00
-                  Electrical balance (eq)  = -3.001e-015
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  26
-                                  Total H  = 1.110126e+002
-                                  Total O  = 5.540996e+001
-
-----------------------------Distribution of species----------------------------
-
-                                               Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
-
-   H3O+           1.111e-007  1.027e-007    -6.954    -6.989    -0.034     (0)  
-   OH-            1.063e-007  9.713e-008    -6.973    -7.013    -0.039     (0)  
-   H2O            5.556e+001  9.980e-001     1.745    -0.001     0.000     18.07
-C(-4)        0.000e+000
-   CH4            0.000e+000  0.000e+000  -123.797  -123.796     0.001     (0)  
-C(4)         5.840e-003
-   HCO3-          4.704e-003  4.303e-003    -2.328    -2.366    -0.039     (0)  
-   CO2            9.958e-004  9.975e-004    -3.002    -3.001     0.001     (0)  
-   CaHCO3+        9.933e-005  9.111e-005    -4.003    -4.040    -0.037     (0)  
-   HC[18O]O2-     9.385e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-     9.385e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   HCO2[18O]-     9.385e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   CaCO3          5.461e-006  5.470e-006    -5.263    -5.262     0.001     (0)  
-   CO[18O]        4.141e-006  4.148e-006    -5.383    -5.382     0.001     (0)  
-   CO3-2          2.801e-006  1.962e-006    -5.553    -5.707    -0.155     (0)  
-   CaHCO2[18O]+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaCO2[18O]     3.269e-008  3.274e-008    -7.486    -7.485     0.001     (0)  
-   HC[18O]O[18O]-  1.872e-008  1.713e-008    -7.728    -7.766    -0.039     (0)  
-   HCO[18O]2-     1.872e-008  1.713e-008    -7.728    -7.766    -0.039     (0)  
-   HC[18O]2O-     1.872e-008  1.713e-008    -7.728    -7.766    -0.039     (0)  
-   CO2[18O]-2     1.677e-008  1.175e-008    -7.776    -7.930    -0.155     (0)  
-Ca           2.451e-003
-   Ca+2           2.345e-003  1.659e-003    -2.630    -2.780    -0.150     (0)  
-   CaHCO3+        9.933e-005  9.111e-005    -4.003    -4.040    -0.037     (0)  
-   CaCO3          5.461e-006  5.470e-006    -5.263    -5.262     0.001     (0)  
-   CaH[13C]O3+    1.105e-006  1.014e-006    -5.956    -5.994    -0.037     (0)  
-   CaHCO2[18O]+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   Ca[13C]O3      6.069e-008  6.079e-008    -7.217    -7.216     0.001     (0)  
-   CaCO2[18O]     3.269e-008  3.274e-008    -7.486    -7.485     0.001     (0)  
-H(0)         7.137e-040
-   H2             3.568e-040  3.574e-040   -39.448   -39.447     0.001     (0)  
-O(0)         6.515e-014
-   O2             3.245e-014  3.250e-014   -13.489   -13.488     0.001     (0)  
-   O[18O]         1.295e-016  1.297e-016   -15.888   -15.887     0.001     (0)  
-[13C](-4)    0.000e+000
-   [13C]H4        0.000e+000  0.000e+000  -125.754  -125.754     0.001     (0)  
-[13C](4)     6.490e-005
-   H[13C]O3-      5.235e-005  4.789e-005    -4.281    -4.320    -0.039     (0)  
-   [13C]O2        1.099e-005  1.101e-005    -4.959    -4.958     0.001     (0)  
-   CaH[13C]O3+    1.105e-006  1.014e-006    -5.956    -5.994    -0.037     (0)  
-   H[13C][18O]O2-  1.044e-007  9.556e-008    -6.981    -7.020    -0.039     (0)  
-   H[13C]O[18O]O-  1.044e-007  9.556e-008    -6.981    -7.020    -0.039     (0)  
-   H[13C]O2[18O]-  1.044e-007  9.556e-008    -6.981    -7.020    -0.039     (0)  
-   Ca[13C]O3      6.069e-008  6.079e-008    -7.217    -7.216     0.001     (0)  
-   [13C]O[18O]    4.569e-008  4.577e-008    -7.340    -7.339     0.001     (0)  
-   [13C]O3-2      3.113e-008  2.181e-008    -7.507    -7.661    -0.155     (0)  
-   CaH[13C][18O]O2+  2.206e-009  2.023e-009    -8.656    -8.694    -0.037     (0)  
-   CaH[13C]O2[18O]+  2.206e-009  2.023e-009    -8.656    -8.694    -0.037     (0)  
-   CaH[13C]O[18O]O+  2.206e-009  2.023e-009    -8.656    -8.694    -0.037     (0)  
-   Ca[13C]O2[18O]  3.633e-010  3.639e-010    -9.440    -9.439     0.001     (0)  
-   H[13C][18O]O[18O]-  2.084e-010  1.907e-010    -9.681    -9.720    -0.039     (0)  
-   H[13C][18O]2O-  2.084e-010  1.907e-010    -9.681    -9.720    -0.039     (0)  
-   H[13C]O[18O]2-  2.084e-010  1.907e-010    -9.681    -9.720    -0.039     (0)  
-   [13C]O2[18O]-2  1.863e-010  1.305e-010    -9.730    -9.884    -0.155     (0)  
-[14C](-4)    0.000e+000
-   [14C]H4        0.000e+000  0.000e+000  -136.393  -136.392     0.001     (0)  
-[14C](4)     1.503e-015
-   H[14C]O3-      1.214e-015  1.111e-015   -14.916   -14.954    -0.039     (0)  
-   [14C]O2        2.526e-016  2.530e-016   -15.598   -15.597     0.001     (0)  
-   CaH[14C]O3+    2.564e-017  2.352e-017   -16.591   -16.629    -0.037     (0)  
-   H[14C][18O]O2-  2.422e-018  2.216e-018   -17.616   -17.654    -0.039     (0)  
-   H[14C]O[18O]O-  2.422e-018  2.216e-018   -17.616   -17.654    -0.039     (0)  
-   H[14C]O2[18O]-  2.422e-018  2.216e-018   -17.616   -17.654    -0.039     (0)  
-   Ca[14C]O3      1.405e-018  1.408e-018   -17.852   -17.851     0.001     (0)  
-   [14C]O[18O]    1.050e-018  1.052e-018   -17.979   -17.978     0.001     (0)  
-   [14C]O3-2      7.209e-019  5.051e-019   -18.142   -18.297    -0.155     (0)  
-   CaH[14C]O2[18O]+  5.115e-020  4.692e-020   -19.291   -19.329    -0.037     (0)  
-   CaH[14C][18O]O2+  5.115e-020  4.692e-020   -19.291   -19.329    -0.037     (0)  
-   CaH[14C]O[18O]O+  5.115e-020  4.692e-020   -19.291   -19.329    -0.037     (0)  
-   Ca[14C]O2[18O]  8.412e-021  8.426e-021   -20.075   -20.074     0.001     (0)  
-   H[14C]O[18O]2-  4.833e-021  4.421e-021   -20.316   -20.354    -0.039     (0)  
-   H[14C][18O]2O-  4.833e-021  4.421e-021   -20.316   -20.354    -0.039     (0)  
-   H[14C][18O]O[18O]-  4.833e-021  4.421e-021   -20.316   -20.354    -0.039     (0)  
-   [14C]O2[18O]-2  4.315e-021  3.023e-021   -20.365   -20.520    -0.155     (0)  
-[18O](-2)    1.109e-001
-   H2[18O]        1.108e-001  1.991e-003    -0.955    -2.701    -1.746     (0)  
-   HCO2[18O]-     9.385e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   HC[18O]O2-     9.385e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-     9.385e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   CO[18O]        4.141e-006  4.148e-006    -5.383    -5.382     0.001     (0)  
-   CaHCO2[18O]+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-[18O](0)     1.297e-016
-   O[18O]         1.295e-016  1.297e-016   -15.888   -15.887     0.001     (0)  
-   [18O]2         1.292e-019  1.294e-019   -18.889   -18.888     0.001     (0)  
-
-------------------------------Saturation indices-------------------------------
-
-	Phase               SI   log IAP   log K(298 K,   1 atm)
-
-	[13C][18O]2(g)   -8.86    -10.36   -1.50  [13C][18O]2
-	[13C]H4(g)     -122.89   -125.75   -2.86  [13C]H4
-	[13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
-	[13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
-	[14C][18O]2(g)  -19.49    -21.00   -1.50  [14C][18O]2
-	[14C]H4(g)     -133.53   -136.39   -2.86  [14C]H4
-	[14C]O2(g)      -14.13    -15.60   -1.47  [14C]O2
-	[14C]O[18O](g)  -16.51    -18.30   -1.79  [14C]O[18O]
-	[18O]2(g)       -16.60    -18.89   -2.29  [18O]2
-	C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
-	Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
-	Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
-	Ca[13C]O3(s)     -1.96      6.24    8.20  Ca[13C]O3
-	Ca[13C]O[18O]2(s)  -6.86      0.84    7.69  Ca[13C]O[18O]2
-	Ca[14C][18O]3(s) -20.66    -12.50    8.15  Ca[14C][18O]3
-	Ca[14C]O2[18O](s) -14.80     -7.10    7.70  Ca[14C]O2[18O]
-	Ca[14C]O3(s)    -12.59     -4.40    8.19  Ca[14C]O3
-	Ca[14C]O[18O]2(s) -17.49     -9.80    7.69  Ca[14C]O[18O]2
-	CaC[18O]3(s)     -8.07      0.09    8.16  CaC[18O]3
-	CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
-	CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
-	Calcite          -0.01     -8.49   -8.48  CaCO3
-	CH4(g)         -120.94   -123.80   -2.86  CH4
-	CO2(g)           -1.53     -3.00   -1.47  CO2
-	CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-	H2(g)           -36.30    -39.45   -3.15  H2
-	H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
-	H2O(g)           -1.51     -0.00    1.51  H2O
-	O2(g)           -10.60    -13.49   -2.89  O2
-	O[18O](g)       -13.30    -16.19   -2.89  O[18O]
-
-
-------------------
-End of simulation.
-------------------
-
--------------------------------------
-Reading input data for simulation 25.
--------------------------------------
-
-	USE solution 1	
-	USE solid_solution 1	
-	USE reaction 1	
-	SAVE solution 1	        
-	END	
------------------------------------------
-Beginning of batch-reaction calculations.
------------------------------------------
-
-Reaction step 1.
-
-Using solution 1.	Solution after simulation 24.
-Using solid solution assemblage 1.	With [14C]
-Using reaction 1.	
-
-Reaction 1.	
-
-	 5.000e-004 moles of the following reaction have been added:
-
-	                 Relative
-	Reactant            moles
-
-	CaCO2[18O](s)        0.00608
-	CaCO[18O]2(s)        0.00001
-	CaC[18O]3(s)         0.00000
-	Ca[13C]O2[18O](s)      0.00007
-	Ca[13C]O3(s)         0.01101
-	Ca[13C]O[18O]2(s)      0.00000
-	Ca[13C][18O]3(s)      0.00000
-	Calcite              0.98283
-
-	                 Relative
-	Element             moles
-	C                    0.98893
-	Ca                   1.00000
-	O                    2.99384
-	[13C]                0.01108
-	[18O]                0.00618
-
-----------------------------------User print-----------------------------------
-
-Calcite added:   9.0000e-003 
-
---------------------------------Solid solutions--------------------------------
-
-
-Solid solution                Component        Moles  Delta moles   Mole fract
-
-Calcite                                    5.00e-004
-                                Calcite    4.91e-004    4.91e-004    9.83e-001
-                          CaCO2[18O](s)    3.03e-006    3.03e-006    6.05e-003
-                          CaCO[18O]2(s)    6.21e-009    6.21e-009    1.24e-005
-                           CaC[18O]3(s)    4.25e-012    4.25e-012    8.50e-009
-                           Ca[13C]O3(s)    5.48e-006    5.48e-006    1.10e-002
-                      Ca[13C]O2[18O](s)    3.38e-008    3.38e-008    6.75e-005
-                      Ca[13C]O[18O]2(s)    6.93e-011    6.93e-011    1.39e-007
-                       Ca[13C][18O]3(s)    4.74e-014    4.74e-014    9.48e-011
-                           Ca[14C]O3(s)    1.17e-016    1.17e-016    2.35e-013
-                      Ca[14C]O2[18O](s)    7.22e-019    7.22e-019    1.44e-015
-                      Ca[14C]O[18O]2(s)    1.48e-021    1.48e-021    2.97e-018
-                       Ca[14C][18O]3(s)    1.01e-024    1.01e-024    2.03e-021
-
---------------------------------Isotope Ratios---------------------------------
-
-            Isotope Ratio	       Ratio	    Input Units
-
-     R(18O)              	1.99519e-003	        -4.9937  permil    
-     R(13C)              	1.11173e-002	        -5.6227  permil    
-     R(14C)              	2.37071e-013	         20.161  pmc       
-     R(18O) H2O(l)       	1.99518e-003	        -4.9952  permil    
-     R(18O) OH-          	1.92122e-003	        -41.882  permil    
-     R(18O) H3O+         	2.04132e-003	         18.013  permil    
-     R(18O) O2(aq)       	1.99518e-003	        -4.9952  permil    
-     R(13C) CO2(aq)      	1.10378e-002	        -12.739  permil    
-     R(14C) CO2(aq)      	2.33687e-013	         19.873  pmc       
-     R(18O) CO2(aq)      	2.07915e-003	         36.879  permil    
-     R(18O) HCO3-        	1.99518e-003	        -4.9952  permil    
-     R(13C) HCO3-        	1.11338e-002	          -4.15  permil    
-     R(14C) HCO3-        	2.37771e-013	         20.221  pmc       
-     R(18O) CO3-2        	1.99518e-003	        -4.9952  permil    
-     R(13C) CO3-2        	1.11178e-002	        -5.5791  permil    
-     R(14C) CO3-2        	2.37089e-013	         20.163  pmc       
-     R(18O) Calcite      	2.05262e-003	         23.651  permil    
-     R(13C) Calcite      	1.11559e-002	        -2.1775  permil    
-     R(14C) Calcite      	2.38714e-013	         20.301  pmc       
-
---------------------------------Isotope Alphas---------------------------------
-
-                                                              1000ln(Alpha)
-                                                         ----------------------
-     Isotope Ratio                   Solution alpha      Solution        25.0 C
-
-Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
-Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
-Alpha 18O O2(aq)/H2O(l)                           1  -2.2973e-009             0
-Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1   1.9984e-012             0
-Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
-Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1  -1.8339e-009             0
-Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
-Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
-Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
-Alpha 13C Calcite/CO2(aq)                    1.0107        10.641        10.641
-Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	C                5.840e-003  5.823e-003
-	Ca               2.451e-003  2.444e-003
-	[13C]            6.493e-005  6.474e-005
-	[14C]            1.385e-015  1.380e-015
-	[18O]            1.109e-001  1.106e-001
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   6.989      Charge balance
-                                       pe  =  11.153      Adjusted to redox equilibrium
-                        Activity of water  =   0.998
-                           Ionic strength  =  7.138e-003
-                       Mass of water (kg)  =  9.971e-001
-                 Total alkalinity (eq/kg)  =  4.902e-003
-                       Total CO2 (mol/kg)  =  5.840e-003
-                      Temperature (deg C)  =  25.00
-                  Electrical balance (eq)  = -3.004e-015
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  28
-                                  Total H  = 1.110126e+002
-                                  Total O  = 5.540996e+001
-
-----------------------------Distribution of species----------------------------
-
-                                               Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
-
-   H3O+           1.111e-007  1.027e-007    -6.954    -6.989    -0.034     (0)  
-   OH-            1.063e-007  9.713e-008    -6.973    -7.013    -0.039     (0)  
-   H2O            5.556e+001  9.980e-001     1.745    -0.001     0.000     18.07
-C(-4)        0.000e+000
-   CH4            0.000e+000  0.000e+000  -123.739  -123.739     0.001     (0)  
-C(4)         5.840e-003
-   HCO3-          4.704e-003  4.303e-003    -2.328    -2.366    -0.039     (0)  
-   CO2            9.958e-004  9.975e-004    -3.002    -3.001     0.001     (0)  
-   CaHCO3+        9.933e-005  9.111e-005    -4.003    -4.040    -0.037     (0)  
-   HCO[18O]O-     9.385e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   HCO2[18O]-     9.385e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   HC[18O]O2-     9.385e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   CaCO3          5.461e-006  5.470e-006    -5.263    -5.262     0.001     (0)  
-   CO[18O]        4.141e-006  4.148e-006    -5.383    -5.382     0.001     (0)  
-   CO3-2          2.801e-006  1.962e-006    -5.553    -5.707    -0.155     (0)  
-   CaHCO2[18O]+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaCO2[18O]     3.269e-008  3.274e-008    -7.486    -7.485     0.001     (0)  
-   HC[18O]O[18O]-  1.872e-008  1.713e-008    -7.728    -7.766    -0.039     (0)  
-   HCO[18O]2-     1.872e-008  1.713e-008    -7.728    -7.766    -0.039     (0)  
-   HC[18O]2O-     1.872e-008  1.713e-008    -7.728    -7.766    -0.039     (0)  
-   CO2[18O]-2     1.677e-008  1.175e-008    -7.776    -7.930    -0.155     (0)  
-Ca           2.451e-003
-   Ca+2           2.345e-003  1.659e-003    -2.630    -2.780    -0.150     (0)  
-   CaHCO3+        9.933e-005  9.111e-005    -4.003    -4.040    -0.037     (0)  
-   CaCO3          5.461e-006  5.470e-006    -5.263    -5.262     0.001     (0)  
-   CaH[13C]O3+    1.106e-006  1.014e-006    -5.956    -5.994    -0.037     (0)  
-   CaHCO2[18O]+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   Ca[13C]O3      6.071e-008  6.081e-008    -7.217    -7.216     0.001     (0)  
-   CaCO2[18O]     3.269e-008  3.274e-008    -7.486    -7.485     0.001     (0)  
-H(0)         7.377e-040
-   H2             3.689e-040  3.695e-040   -39.433   -39.432     0.001     (0)  
-O(0)         6.097e-014
-   O2             3.036e-014  3.041e-014   -13.518   -13.517     0.001     (0)  
-   O[18O]         1.212e-016  1.214e-016   -15.917   -15.916     0.001     (0)  
-[13C](-4)    0.000e+000
-   [13C]H4        0.000e+000  0.000e+000  -125.697  -125.696     0.001     (0)  
-[13C](4)     6.493e-005
-   H[13C]O3-      5.237e-005  4.791e-005    -4.281    -4.320    -0.039     (0)  
-   [13C]O2        1.099e-005  1.101e-005    -4.959    -4.958     0.001     (0)  
-   CaH[13C]O3+    1.106e-006  1.014e-006    -5.956    -5.994    -0.037     (0)  
-   H[13C]O[18O]O-  1.045e-007  9.559e-008    -6.981    -7.020    -0.039     (0)  
-   H[13C]O2[18O]-  1.045e-007  9.559e-008    -6.981    -7.020    -0.039     (0)  
-   H[13C][18O]O2-  1.045e-007  9.559e-008    -6.981    -7.020    -0.039     (0)  
-   Ca[13C]O3      6.071e-008  6.081e-008    -7.217    -7.216     0.001     (0)  
-   [13C]O[18O]    4.571e-008  4.578e-008    -7.340    -7.339     0.001     (0)  
-   [13C]O3-2      3.114e-008  2.182e-008    -7.507    -7.661    -0.155     (0)  
-   CaH[13C]O2[18O]+  2.206e-009  2.024e-009    -8.656    -8.694    -0.037     (0)  
-   CaH[13C]O[18O]O+  2.206e-009  2.024e-009    -8.656    -8.694    -0.037     (0)  
-   CaH[13C][18O]O2+  2.206e-009  2.024e-009    -8.656    -8.694    -0.037     (0)  
-   Ca[13C]O2[18O]  3.634e-010  3.640e-010    -9.440    -9.439     0.001     (0)  
-   H[13C][18O]O[18O]-  2.085e-010  1.907e-010    -9.681    -9.720    -0.039     (0)  
-   H[13C][18O]2O-  2.085e-010  1.907e-010    -9.681    -9.720    -0.039     (0)  
-   H[13C]O[18O]2-  2.085e-010  1.907e-010    -9.681    -9.720    -0.039     (0)  
-   [13C]O2[18O]-2  1.864e-010  1.306e-010    -9.730    -9.884    -0.155     (0)  
-[14C](-4)    0.000e+000
-   [14C]H4        0.000e+000  0.000e+000  -136.371  -136.370     0.001     (0)  
-[14C](4)     1.385e-015
-   H[14C]O3-      1.118e-015  1.023e-015   -14.951   -14.990    -0.039     (0)  
-   [14C]O2        2.327e-016  2.331e-016   -15.633   -15.632     0.001     (0)  
-   CaH[14C]O3+    2.362e-017  2.166e-017   -16.627   -16.664    -0.037     (0)  
-   H[14C][18O]O2-  2.231e-018  2.041e-018   -17.651   -17.690    -0.039     (0)  
-   H[14C]O[18O]O-  2.231e-018  2.041e-018   -17.651   -17.690    -0.039     (0)  
-   H[14C]O2[18O]-  2.231e-018  2.041e-018   -17.651   -17.690    -0.039     (0)  
-   Ca[14C]O3      1.295e-018  1.297e-018   -17.888   -17.887     0.001     (0)  
-   [14C]O[18O]    9.677e-019  9.693e-019   -18.014   -18.014     0.001     (0)  
-   [14C]O3-2      6.641e-019  4.653e-019   -18.178   -18.332    -0.155     (0)  
-   CaH[14C]O2[18O]+  4.712e-020  4.322e-020   -19.327   -19.364    -0.037     (0)  
-   CaH[14C][18O]O2+  4.712e-020  4.322e-020   -19.327   -19.364    -0.037     (0)  
-   CaH[14C]O[18O]O+  4.712e-020  4.322e-020   -19.327   -19.364    -0.037     (0)  
-   Ca[14C]O2[18O]  7.749e-021  7.762e-021   -20.111   -20.110     0.001     (0)  
-   H[14C][18O]2O-  4.452e-021  4.073e-021   -20.351   -20.390    -0.039     (0)  
-   H[14C][18O]O[18O]-  4.452e-021  4.073e-021   -20.351   -20.390    -0.039     (0)  
-   H[14C]O[18O]2-  4.452e-021  4.073e-021   -20.351   -20.390    -0.039     (0)  
-   [14C]O2[18O]-2  3.975e-021  2.785e-021   -20.401   -20.555    -0.155     (0)  
-[18O](-2)    1.109e-001
-   H2[18O]        1.108e-001  1.991e-003    -0.955    -2.701    -1.746     (0)  
-   HCO2[18O]-     9.385e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   HC[18O]O2-     9.385e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-     9.385e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   CO[18O]        4.141e-006  4.148e-006    -5.383    -5.382     0.001     (0)  
-   CaHCO2[18O]+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-[18O](0)     1.214e-016
-   O[18O]         1.212e-016  1.214e-016   -15.917   -15.916     0.001     (0)  
-   [18O]2         1.209e-019  1.211e-019   -18.918   -18.917     0.001     (0)  
-
-------------------------------Saturation indices-------------------------------
-
-	Phase               SI   log IAP   log K(298 K,   1 atm)
-
-	[13C][18O]2(g)   -8.86    -10.36   -1.50  [13C][18O]2
-	[13C]H4(g)     -122.84   -125.70   -2.86  [13C]H4
-	[13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
-	[13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
-	[14C][18O]2(g)  -19.53    -21.03   -1.50  [14C][18O]2
-	[14C]H4(g)     -133.51   -136.37   -2.86  [14C]H4
-	[14C]O2(g)      -14.16    -15.63   -1.47  [14C]O2
-	[14C]O[18O](g)  -16.55    -18.33   -1.79  [14C]O[18O]
-	[18O]2(g)       -16.63    -18.92   -2.29  [18O]2
-	C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
-	Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
-	Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
-	Ca[13C]O3(s)     -1.96      6.24    8.20  Ca[13C]O3
-	Ca[13C]O[18O]2(s)  -6.86      0.84    7.69  Ca[13C]O[18O]2
-	Ca[14C][18O]3(s) -20.69    -12.54    8.15  Ca[14C][18O]3
-	Ca[14C]O2[18O](s) -14.84     -7.14    7.70  Ca[14C]O2[18O]
-	Ca[14C]O3(s)    -12.63     -4.44    8.19  Ca[14C]O3
-	Ca[14C]O[18O]2(s) -17.53     -9.84    7.69  Ca[14C]O[18O]2
-	CaC[18O]3(s)     -8.07      0.09    8.16  CaC[18O]3
-	CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
-	CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
-	Calcite          -0.01     -8.49   -8.48  CaCO3
-	CH4(g)         -120.88   -123.74   -2.86  CH4
-	CO2(g)           -1.53     -3.00   -1.47  CO2
-	CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-	H2(g)           -36.28    -39.43   -3.15  H2
-	H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
-	H2O(g)           -1.51     -0.00    1.51  H2O
-	O2(g)           -10.62    -13.52   -2.89  O2
-	O[18O](g)       -13.32    -16.22   -2.89  O[18O]
-
-
-------------------
-End of simulation.
-------------------
-
--------------------------------------
-Reading input data for simulation 26.
--------------------------------------
-
-	USE solution 1	
-	USE solid_solution 1	
-	USE reaction 1	
-	SAVE solution 1	        
-	END	
------------------------------------------
-Beginning of batch-reaction calculations.
------------------------------------------
-
-Reaction step 1.
-
-Using solution 1.	Solution after simulation 25.
-Using solid solution assemblage 1.	With [14C]
-Using reaction 1.	
-
-Reaction 1.	
-
-	 5.000e-004 moles of the following reaction have been added:
-
-	                 Relative
-	Reactant            moles
-
-	CaCO2[18O](s)        0.00608
-	CaCO[18O]2(s)        0.00001
-	CaC[18O]3(s)         0.00000
-	Ca[13C]O2[18O](s)      0.00007
-	Ca[13C]O3(s)         0.01101
-	Ca[13C]O[18O]2(s)      0.00000
-	Ca[13C][18O]3(s)      0.00000
-	Calcite              0.98283
-
-	                 Relative
-	Element             moles
-	C                    0.98893
-	Ca                   1.00000
-	O                    2.99384
-	[13C]                0.01108
-	[18O]                0.00618
-
-----------------------------------User print-----------------------------------
-
-Calcite added:   9.5000e-003 
-
---------------------------------Solid solutions--------------------------------
-
-
-Solid solution                Component        Moles  Delta moles   Mole fract
-
-Calcite                                    5.00e-004
-                                Calcite    4.91e-004    4.91e-004    9.83e-001
-                          CaCO2[18O](s)    3.03e-006    3.03e-006    6.05e-003
-                          CaCO[18O]2(s)    6.21e-009    6.21e-009    1.24e-005
-                           CaC[18O]3(s)    4.25e-012    4.25e-012    8.50e-009
-                           Ca[13C]O3(s)    5.48e-006    5.48e-006    1.10e-002
-                      Ca[13C]O2[18O](s)    3.38e-008    3.38e-008    6.75e-005
-                      Ca[13C]O[18O]2(s)    6.93e-011    6.93e-011    1.39e-007
-                       Ca[13C][18O]3(s)    4.74e-014    4.74e-014    9.49e-011
-                           Ca[14C]O3(s)    1.08e-016    1.08e-016    2.16e-013
-                      Ca[14C]O2[18O](s)    6.66e-019    6.66e-019    1.33e-015
-                      Ca[14C]O[18O]2(s)    1.37e-021    1.37e-021    2.73e-018
-                       Ca[14C][18O]3(s)    9.35e-025    9.34e-025    1.87e-021
-
---------------------------------Isotope Ratios---------------------------------
-
-            Isotope Ratio	       Ratio	    Input Units
-
-     R(18O)              	1.99519e-003	        -4.9936  permil    
-     R(13C)              	1.11211e-002	        -5.2902  permil    
-     R(14C)              	2.18397e-013	         18.573  pmc       
-     R(18O) H2O(l)       	1.99518e-003	        -4.9951  permil    
-     R(18O) OH-          	1.92122e-003	        -41.882  permil    
-     R(18O) H3O+         	2.04132e-003	         18.013  permil    
-     R(18O) O2(aq)       	1.99518e-003	        -4.9951  permil    
-     R(13C) CO2(aq)      	1.10415e-002	        -12.409  permil    
-     R(14C) CO2(aq)      	2.15280e-013	         18.308  pmc       
-     R(18O) CO2(aq)      	2.07915e-003	         36.879  permil    
-     R(18O) HCO3-        	1.99518e-003	        -4.9951  permil    
-     R(13C) HCO3-        	1.11375e-002	         -3.817  permil    
-     R(14C) HCO3-        	2.19042e-013	         18.628  pmc       
-     R(18O) CO3-2        	1.99518e-003	        -4.9951  permil    
-     R(13C) CO3-2        	1.11215e-002	        -5.2466  permil    
-     R(14C) CO3-2        	2.18414e-013	         18.574  pmc       
-     R(18O) Calcite      	2.05263e-003	         23.651  permil    
-     R(13C) Calcite      	1.11596e-002	        -1.8439  permil    
-     R(14C) Calcite      	2.19911e-013	         18.702  pmc       
-
---------------------------------Isotope Alphas---------------------------------
-
-                                                              1000ln(Alpha)
-                                                         ----------------------
-     Isotope Ratio                   Solution alpha      Solution        25.0 C
-
-Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
-Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
-Alpha 18O O2(aq)/H2O(l)                           1  -2.2389e-009             0
-Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1  -5.4401e-012             0
-Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
-Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1   -1.642e-009             0
-Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
-Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
-Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
-Alpha 13C Calcite/CO2(aq)                    1.0107        10.641        10.641
-Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	C                5.840e-003  5.823e-003
-	Ca               2.451e-003  2.444e-003
-	[13C]            6.495e-005  6.476e-005
-	[14C]            1.275e-015  1.272e-015
-	[18O]            1.109e-001  1.106e-001
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   6.989      Charge balance
-                                       pe  =  11.184      Adjusted to redox equilibrium
-                        Activity of water  =   0.998
-                           Ionic strength  =  7.138e-003
-                       Mass of water (kg)  =  9.971e-001
-                 Total alkalinity (eq/kg)  =  4.902e-003
-                       Total CO2 (mol/kg)  =  5.840e-003
-                      Temperature (deg C)  =  25.00
-                  Electrical balance (eq)  = -3.010e-015
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  22
-                                  Total H  = 1.110126e+002
-                                  Total O  = 5.540996e+001
-
-----------------------------Distribution of species----------------------------
-
-                                               Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
-
-   H3O+           1.111e-007  1.027e-007    -6.954    -6.989    -0.034     (0)  
-   OH-            1.063e-007  9.713e-008    -6.973    -7.013    -0.039     (0)  
-   H2O            5.556e+001  9.980e-001     1.745    -0.001     0.000     18.07
-C(-4)        0.000e+000
-   CH4            0.000e+000  0.000e+000  -123.987  -123.986     0.001     (0)  
-C(4)         5.840e-003
-   HCO3-          4.704e-003  4.303e-003    -2.328    -2.366    -0.039     (0)  
-   CO2            9.958e-004  9.975e-004    -3.002    -3.001     0.001     (0)  
-   CaHCO3+        9.933e-005  9.111e-005    -4.003    -4.040    -0.037     (0)  
-   HCO2[18O]-     9.385e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   HC[18O]O2-     9.385e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-     9.385e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   CaCO3          5.461e-006  5.470e-006    -5.263    -5.262     0.001     (0)  
-   CO[18O]        4.141e-006  4.148e-006    -5.383    -5.382     0.001     (0)  
-   CO3-2          2.801e-006  1.962e-006    -5.553    -5.707    -0.155     (0)  
-   CaHCO2[18O]+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaCO2[18O]     3.269e-008  3.274e-008    -7.486    -7.485     0.001     (0)  
-   HC[18O]O[18O]-  1.872e-008  1.713e-008    -7.728    -7.766    -0.039     (0)  
-   HCO[18O]2-     1.872e-008  1.713e-008    -7.728    -7.766    -0.039     (0)  
-   HC[18O]2O-     1.872e-008  1.713e-008    -7.728    -7.766    -0.039     (0)  
-   CO2[18O]-2     1.677e-008  1.175e-008    -7.776    -7.930    -0.155     (0)  
-Ca           2.451e-003
-   Ca+2           2.345e-003  1.659e-003    -2.630    -2.780    -0.150     (0)  
-   CaHCO3+        9.933e-005  9.111e-005    -4.003    -4.040    -0.037     (0)  
-   CaCO3          5.461e-006  5.470e-006    -5.263    -5.262     0.001     (0)  
-   CaH[13C]O3+    1.106e-006  1.015e-006    -5.956    -5.994    -0.037     (0)  
-   CaHCO2[18O]+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   Ca[13C]O3      6.073e-008  6.083e-008    -7.217    -7.216     0.001     (0)  
-   CaCO2[18O]     3.269e-008  3.274e-008    -7.486    -7.485     0.001     (0)  
-H(0)         6.399e-040
-   H2             3.199e-040  3.205e-040   -39.495   -39.494     0.001     (0)  
-O(0)         8.104e-014
-   O2             4.036e-014  4.043e-014   -13.394   -13.393     0.001     (0)  
-   O[18O]         1.611e-016  1.613e-016   -15.793   -15.792     0.001     (0)  
-[13C](-4)    0.000e+000
-   [13C]H4        0.000e+000  0.000e+000  -125.944  -125.943     0.001     (0)  
-[13C](4)     6.495e-005
-   H[13C]O3-      5.239e-005  4.793e-005    -4.281    -4.319    -0.039     (0)  
-   [13C]O2        1.100e-005  1.101e-005    -4.959    -4.958     0.001     (0)  
-   CaH[13C]O3+    1.106e-006  1.015e-006    -5.956    -5.994    -0.037     (0)  
-   H[13C]O2[18O]-  1.045e-007  9.562e-008    -6.981    -7.019    -0.039     (0)  
-   H[13C][18O]O2-  1.045e-007  9.562e-008    -6.981    -7.019    -0.039     (0)  
-   H[13C]O[18O]O-  1.045e-007  9.562e-008    -6.981    -7.019    -0.039     (0)  
-   Ca[13C]O3      6.073e-008  6.083e-008    -7.217    -7.216     0.001     (0)  
-   [13C]O[18O]    4.572e-008  4.580e-008    -7.340    -7.339     0.001     (0)  
-   [13C]O3-2      3.115e-008  2.183e-008    -7.506    -7.661    -0.155     (0)  
-   CaH[13C]O[18O]O+  2.207e-009  2.025e-009    -8.656    -8.694    -0.037     (0)  
-   CaH[13C][18O]O2+  2.207e-009  2.025e-009    -8.656    -8.694    -0.037     (0)  
-   CaH[13C]O2[18O]+  2.207e-009  2.025e-009    -8.656    -8.694    -0.037     (0)  
-   Ca[13C]O2[18O]  3.635e-010  3.641e-010    -9.439    -9.439     0.001     (0)  
-   H[13C][18O]O[18O]-  2.085e-010  1.908e-010    -9.681    -9.719    -0.039     (0)  
-   H[13C][18O]2O-  2.085e-010  1.908e-010    -9.681    -9.719    -0.039     (0)  
-   H[13C]O[18O]2-  2.085e-010  1.908e-010    -9.681    -9.719    -0.039     (0)  
-   [13C]O2[18O]-2  1.865e-010  1.306e-010    -9.729    -9.884    -0.155     (0)  
-[14C](-4)    0.000e+000
-   [14C]H4        0.000e+000  0.000e+000  -136.654  -136.653     0.001     (0)  
-[14C](4)     1.275e-015
-   H[14C]O3-      1.030e-015  9.426e-016   -14.987   -15.026    -0.039     (0)  
-   [14C]O2        2.144e-016  2.147e-016   -15.669   -15.668     0.001     (0)  
-   CaH[14C]O3+    2.176e-017  1.996e-017   -16.662   -16.700    -0.037     (0)  
-   H[14C][18O]O2-  2.056e-018  1.881e-018   -17.687   -17.726    -0.039     (0)  
-   H[14C]O[18O]O-  2.056e-018  1.881e-018   -17.687   -17.726    -0.039     (0)  
-   H[14C]O2[18O]-  2.056e-018  1.881e-018   -17.687   -17.726    -0.039     (0)  
-   Ca[14C]O3      1.193e-018  1.195e-018   -17.923   -17.923     0.001     (0)  
-   [14C]O[18O]    8.915e-019  8.929e-019   -18.050   -18.049     0.001     (0)  
-   [14C]O3-2      6.118e-019  4.286e-019   -18.213   -18.368    -0.155     (0)  
-   CaH[14C]O2[18O]+  4.341e-020  3.982e-020   -19.362   -19.400    -0.037     (0)  
-   CaH[14C][18O]O2+  4.341e-020  3.982e-020   -19.362   -19.400    -0.037     (0)  
-   CaH[14C]O[18O]O+  4.341e-020  3.982e-020   -19.362   -19.400    -0.037     (0)  
-   Ca[14C]O2[18O]  7.139e-021  7.151e-021   -20.146   -20.146     0.001     (0)  
-   H[14C][18O]O[18O]-  4.101e-021  3.752e-021   -20.387   -20.426    -0.039     (0)  
-   H[14C]O[18O]2-  4.101e-021  3.752e-021   -20.387   -20.426    -0.039     (0)  
-   H[14C][18O]2O-  4.101e-021  3.752e-021   -20.387   -20.426    -0.039     (0)  
-   [14C]O2[18O]-2  3.662e-021  2.566e-021   -20.436   -20.591    -0.155     (0)  
-[18O](-2)    1.109e-001
-   H2[18O]        1.108e-001  1.991e-003    -0.955    -2.701    -1.746     (0)  
-   HCO2[18O]-     9.385e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   HC[18O]O2-     9.385e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-     9.385e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   CO[18O]        4.141e-006  4.148e-006    -5.383    -5.382     0.001     (0)  
-   CaHCO2[18O]+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-[18O](0)     1.614e-016
-   O[18O]         1.611e-016  1.613e-016   -15.793   -15.792     0.001     (0)  
-   [18O]2         1.607e-019  1.609e-019   -18.794   -18.793     0.001     (0)  
-
-------------------------------Saturation indices-------------------------------
-
-	Phase               SI   log IAP   log K(298 K,   1 atm)
-
-	[13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
-	[13C]H4(g)     -123.08   -125.94   -2.86  [13C]H4
-	[13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
-	[13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
-	[14C][18O]2(g)  -19.56    -21.07   -1.50  [14C][18O]2
-	[14C]H4(g)     -133.79   -136.65   -2.86  [14C]H4
-	[14C]O2(g)      -14.20    -15.67   -1.47  [14C]O2
-	[14C]O[18O](g)  -16.58    -18.37   -1.79  [14C]O[18O]
-	[18O]2(g)       -16.50    -18.79   -2.29  [18O]2
-	C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
-	Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
-	Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
-	Ca[13C]O3(s)     -1.96      6.24    8.20  Ca[13C]O3
-	Ca[13C]O[18O]2(s)  -6.86      0.84    7.69  Ca[13C]O[18O]2
-	Ca[14C][18O]3(s) -20.73    -12.57    8.15  Ca[14C][18O]3
-	Ca[14C]O2[18O](s) -14.88     -7.17    7.70  Ca[14C]O2[18O]
-	Ca[14C]O3(s)    -12.67     -4.47    8.19  Ca[14C]O3
-	Ca[14C]O[18O]2(s) -17.56     -9.87    7.69  Ca[14C]O[18O]2
-	CaC[18O]3(s)     -8.07      0.09    8.16  CaC[18O]3
-	CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
-	CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
-	Calcite          -0.01     -8.49   -8.48  CaCO3
-	CH4(g)         -121.13   -123.99   -2.86  CH4
-	CO2(g)           -1.53     -3.00   -1.47  CO2
-	CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-	H2(g)           -36.34    -39.49   -3.15  H2
-	H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
-	H2O(g)           -1.51     -0.00    1.51  H2O
-	O2(g)           -10.50    -13.39   -2.89  O2
-	O[18O](g)       -13.20    -16.09   -2.89  O[18O]
-
-
-------------------
-End of simulation.
-------------------
-
--------------------------------------
-Reading input data for simulation 27.
--------------------------------------
-
-	USE solution 1	
-	USE solid_solution 1	
-	USE reaction 1	
-	SAVE solution 1	        
-	END	
------------------------------------------
-Beginning of batch-reaction calculations.
------------------------------------------
-
-Reaction step 1.
-
-Using solution 1.	Solution after simulation 26.
-Using solid solution assemblage 1.	With [14C]
-Using reaction 1.	
-
-Reaction 1.	
-
-	 5.000e-004 moles of the following reaction have been added:
-
-	                 Relative
-	Reactant            moles
-
-	CaCO2[18O](s)        0.00608
-	CaCO[18O]2(s)        0.00001
-	CaC[18O]3(s)         0.00000
-	Ca[13C]O2[18O](s)      0.00007
-	Ca[13C]O3(s)         0.01101
-	Ca[13C]O[18O]2(s)      0.00000
-	Ca[13C][18O]3(s)      0.00000
-	Calcite              0.98283
-
-	                 Relative
-	Element             moles
-	C                    0.98893
-	Ca                   1.00000
-	O                    2.99384
-	[13C]                0.01108
-	[18O]                0.00618
-
-----------------------------------User print-----------------------------------
-
-Calcite added:   1.0000e-002 
-
---------------------------------Solid solutions--------------------------------
-
-
-Solid solution                Component        Moles  Delta moles   Mole fract
-
-Calcite                                    5.00e-004
-                                Calcite    4.91e-004    4.91e-004    9.83e-001
-                          CaCO2[18O](s)    3.03e-006    3.03e-006    6.05e-003
-                          CaCO[18O]2(s)    6.21e-009    6.21e-009    1.24e-005
-                           CaC[18O]3(s)    4.25e-012    4.25e-012    8.50e-009
-                           Ca[13C]O3(s)    5.49e-006    5.49e-006    1.10e-002
-                      Ca[13C]O2[18O](s)    3.38e-008    3.38e-008    6.76e-005
-                      Ca[13C]O[18O]2(s)    6.93e-011    6.93e-011    1.39e-007
-                       Ca[13C][18O]3(s)    4.74e-014    4.74e-014    9.49e-011
-                           Ca[14C]O3(s)    9.96e-017    9.96e-017    1.99e-013
-                      Ca[14C]O2[18O](s)    6.13e-019    6.13e-019    1.23e-015
-                      Ca[14C]O[18O]2(s)    1.26e-021    1.26e-021    2.52e-018
-                       Ca[14C][18O]3(s)    8.61e-025    8.60e-025    1.72e-021
-
---------------------------------Isotope Ratios---------------------------------
-
-            Isotope Ratio	       Ratio	    Input Units
-
-     R(18O)              	1.99519e-003	        -4.9934  permil    
-     R(13C)              	1.11245e-002	        -4.9838  permil    
-     R(14C)              	2.01194e-013	          17.11  pmc       
-     R(18O) H2O(l)       	1.99518e-003	         -4.995  permil    
-     R(18O) OH-          	1.92122e-003	        -41.882  permil    
-     R(18O) H3O+         	2.04132e-003	         18.013  permil    
-     R(18O) O2(aq)       	1.99518e-003	         -4.995  permil    
-     R(13C) CO2(aq)      	1.10449e-002	        -12.105  permil    
-     R(14C) CO2(aq)      	1.98323e-013	         16.866  pmc       
-     R(18O) CO2(aq)      	2.07915e-003	         36.879  permil    
-     R(18O) HCO3-        	1.99518e-003	         -4.995  permil    
-     R(13C) HCO3-        	1.11410e-002	        -3.5101  permil    
-     R(14C) HCO3-        	2.01788e-013	         17.161  pmc       
-     R(18O) CO3-2        	1.99518e-003	         -4.995  permil    
-     R(13C) CO3-2        	1.11250e-002	        -4.9402  permil    
-     R(14C) CO3-2        	2.01210e-013	         17.111  pmc       
-     R(18O) Calcite      	2.05263e-003	         23.651  permil    
-     R(13C) Calcite      	1.11630e-002	        -1.5364  permil    
-     R(14C) Calcite      	2.02589e-013	         17.229  pmc       
-
---------------------------------Isotope Alphas---------------------------------
-
-                                                              1000ln(Alpha)
-                                                         ----------------------
-     Isotope Ratio                   Solution alpha      Solution        25.0 C
-
-Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
-Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
-Alpha 18O O2(aq)/H2O(l)                           1  -2.2761e-009             0
-Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1  -1.5543e-012             0
-Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
-Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1   -1.647e-009             0
-Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
-Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
-Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
-Alpha 13C Calcite/CO2(aq)                    1.0107        10.641        10.641
-Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	C                5.840e-003  5.823e-003
-	Ca               2.451e-003  2.444e-003
-	[13C]            6.497e-005  6.478e-005
-	[14C]            1.175e-015  1.172e-015
-	[18O]            1.109e-001  1.106e-001
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   6.989      Charge balance
-                                       pe  =  11.199      Adjusted to redox equilibrium
-                        Activity of water  =   0.998
-                           Ionic strength  =  7.138e-003
-                       Mass of water (kg)  =  9.971e-001
-                 Total alkalinity (eq/kg)  =  4.902e-003
-                       Total CO2 (mol/kg)  =  5.840e-003
-                      Temperature (deg C)  =  25.00
-                  Electrical balance (eq)  = -3.023e-015
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  19
-                                  Total H  = 1.110126e+002
-                                  Total O  = 5.540996e+001
-
-----------------------------Distribution of species----------------------------
-
-                                               Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
-
-   H3O+           1.111e-007  1.027e-007    -6.954    -6.989    -0.034     (0)  
-   OH-            1.063e-007  9.713e-008    -6.973    -7.013    -0.039     (0)  
-   H2O            5.556e+001  9.980e-001     1.745    -0.001     0.000     18.07
-C(-4)        0.000e+000
-   CH4            0.000e+000  0.000e+000  -124.106  -124.106     0.001     (0)  
-C(4)         5.840e-003
-   HCO3-          4.704e-003  4.303e-003    -2.328    -2.366    -0.039     (0)  
-   CO2            9.958e-004  9.975e-004    -3.002    -3.001     0.001     (0)  
-   CaHCO3+        9.932e-005  9.111e-005    -4.003    -4.040    -0.037     (0)  
-   HC[18O]O2-     9.385e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-     9.385e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   HCO2[18O]-     9.385e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   CaCO3          5.461e-006  5.470e-006    -5.263    -5.262     0.001     (0)  
-   CO[18O]        4.141e-006  4.148e-006    -5.383    -5.382     0.001     (0)  
-   CO3-2          2.801e-006  1.962e-006    -5.553    -5.707    -0.155     (0)  
-   CaHCO2[18O]+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaCO2[18O]     3.269e-008  3.274e-008    -7.486    -7.485     0.001     (0)  
-   HC[18O]O[18O]-  1.872e-008  1.713e-008    -7.728    -7.766    -0.039     (0)  
-   HCO[18O]2-     1.872e-008  1.713e-008    -7.728    -7.766    -0.039     (0)  
-   HC[18O]2O-     1.872e-008  1.713e-008    -7.728    -7.766    -0.039     (0)  
-   CO2[18O]-2     1.677e-008  1.175e-008    -7.776    -7.930    -0.155     (0)  
-Ca           2.451e-003
-   Ca+2           2.345e-003  1.659e-003    -2.630    -2.780    -0.150     (0)  
-   CaHCO3+        9.932e-005  9.111e-005    -4.003    -4.040    -0.037     (0)  
-   CaCO3          5.461e-006  5.470e-006    -5.263    -5.262     0.001     (0)  
-   CaH[13C]O3+    1.107e-006  1.015e-006    -5.956    -5.993    -0.037     (0)  
-   CaHCO2[18O]+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   Ca[13C]O3      6.075e-008  6.085e-008    -7.216    -7.216     0.001     (0)  
-   CaCO2[18O]     3.269e-008  3.274e-008    -7.486    -7.485     0.001     (0)  
-H(0)         5.972e-040
-   H2             2.986e-040  2.991e-040   -39.525   -39.524     0.001     (0)  
-O(0)         9.303e-014
-   O2             4.633e-014  4.641e-014   -13.334   -13.333     0.001     (0)  
-   O[18O]         1.849e-016  1.852e-016   -15.733   -15.732     0.001     (0)  
-[13C](-4)    0.000e+000
-   [13C]H4        0.000e+000  0.000e+000  -126.063  -126.063     0.001     (0)  
-[13C](4)     6.497e-005
-   H[13C]O3-      5.240e-005  4.794e-005    -4.281    -4.319    -0.039     (0)  
-   [13C]O2        1.100e-005  1.102e-005    -4.959    -4.958     0.001     (0)  
-   CaH[13C]O3+    1.107e-006  1.015e-006    -5.956    -5.993    -0.037     (0)  
-   H[13C][18O]O2-  1.046e-007  9.565e-008    -6.981    -7.019    -0.039     (0)  
-   H[13C]O[18O]O-  1.046e-007  9.565e-008    -6.981    -7.019    -0.039     (0)  
-   H[13C]O2[18O]-  1.046e-007  9.565e-008    -6.981    -7.019    -0.039     (0)  
-   Ca[13C]O3      6.075e-008  6.085e-008    -7.216    -7.216     0.001     (0)  
-   [13C]O[18O]    4.574e-008  4.581e-008    -7.340    -7.339     0.001     (0)  
-   [13C]O3-2      3.116e-008  2.183e-008    -7.506    -7.661    -0.155     (0)  
-   CaH[13C][18O]O2+  2.208e-009  2.025e-009    -8.656    -8.694    -0.037     (0)  
-   CaH[13C]O2[18O]+  2.208e-009  2.025e-009    -8.656    -8.694    -0.037     (0)  
-   CaH[13C]O[18O]O+  2.208e-009  2.025e-009    -8.656    -8.694    -0.037     (0)  
-   Ca[13C]O2[18O]  3.636e-010  3.642e-010    -9.439    -9.439     0.001     (0)  
-   H[13C][18O]O[18O]-  2.086e-010  1.908e-010    -9.681    -9.719    -0.039     (0)  
-   H[13C][18O]2O-  2.086e-010  1.908e-010    -9.681    -9.719    -0.039     (0)  
-   H[13C]O[18O]2-  2.086e-010  1.908e-010    -9.681    -9.719    -0.039     (0)  
-   [13C]O2[18O]-2  1.865e-010  1.307e-010    -9.729    -9.884    -0.155     (0)  
-[14C](-4)    0.000e+000
-   [14C]H4        0.000e+000  0.000e+000  -136.809  -136.808     0.001     (0)  
-[14C](4)     1.175e-015
-   H[14C]O3-      9.491e-016  8.683e-016   -15.023   -15.061    -0.039     (0)  
-   [14C]O2        1.975e-016  1.978e-016   -15.704   -15.704     0.001     (0)  
-   CaH[14C]O3+    2.004e-017  1.839e-017   -16.698   -16.736    -0.037     (0)  
-   H[14C][18O]O2-  1.894e-018  1.732e-018   -17.723   -17.761    -0.039     (0)  
-   H[14C]O[18O]O-  1.894e-018  1.732e-018   -17.723   -17.761    -0.039     (0)  
-   H[14C]O2[18O]-  1.894e-018  1.732e-018   -17.723   -17.761    -0.039     (0)  
-   Ca[14C]O3      1.099e-018  1.101e-018   -17.959   -17.958     0.001     (0)  
-   [14C]O[18O]    8.212e-019  8.226e-019   -18.086   -18.085     0.001     (0)  
-   [14C]O3-2      5.636e-019  3.949e-019   -18.249   -18.404    -0.155     (0)  
-   CaH[14C]O2[18O]+  3.999e-020  3.668e-020   -19.398   -19.436    -0.037     (0)  
-   CaH[14C][18O]O2+  3.999e-020  3.668e-020   -19.398   -19.436    -0.037     (0)  
-   CaH[14C]O[18O]O+  3.999e-020  3.668e-020   -19.398   -19.436    -0.037     (0)  
-   Ca[14C]O2[18O]  6.577e-021  6.587e-021   -20.182   -20.181     0.001     (0)  
-   H[14C]O[18O]2-  3.778e-021  3.457e-021   -20.423   -20.461    -0.039     (0)  
-   H[14C][18O]2O-  3.778e-021  3.457e-021   -20.423   -20.461    -0.039     (0)  
-   H[14C][18O]O[18O]-  3.778e-021  3.457e-021   -20.423   -20.461    -0.039     (0)  
-   [14C]O2[18O]-2  3.374e-021  2.363e-021   -20.472   -20.626    -0.155     (0)  
-[18O](-2)    1.109e-001
-   H2[18O]        1.108e-001  1.991e-003    -0.955    -2.701    -1.746     (0)  
-   HCO2[18O]-     9.385e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   HC[18O]O2-     9.385e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-     9.385e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   CO[18O]        4.141e-006  4.148e-006    -5.383    -5.382     0.001     (0)  
-   CaHCO2[18O]+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-[18O](0)     1.852e-016
-   O[18O]         1.849e-016  1.852e-016   -15.733   -15.732     0.001     (0)  
-   [18O]2         1.844e-019  1.847e-019   -18.734   -18.733     0.001     (0)  
-
-------------------------------Saturation indices-------------------------------
-
-	Phase               SI   log IAP   log K(298 K,   1 atm)
-
-	[13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
-	[13C]H4(g)     -123.20   -126.06   -2.86  [13C]H4
-	[13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
-	[13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
-	[14C][18O]2(g)  -19.60    -21.10   -1.50  [14C][18O]2
-	[14C]H4(g)     -133.95   -136.81   -2.86  [14C]H4
-	[14C]O2(g)      -14.24    -15.70   -1.47  [14C]O2
-	[14C]O[18O](g)  -16.62    -18.40   -1.79  [14C]O[18O]
-	[18O]2(g)       -16.44    -18.73   -2.29  [18O]2
-	C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
-	Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
-	Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
-	Ca[13C]O3(s)     -1.96      6.24    8.20  Ca[13C]O3
-	Ca[13C]O[18O]2(s)  -6.86      0.84    7.69  Ca[13C]O[18O]2
-	Ca[14C][18O]3(s) -20.76    -12.61    8.15  Ca[14C][18O]3
-	Ca[14C]O2[18O](s) -14.91     -7.21    7.70  Ca[14C]O2[18O]
-	Ca[14C]O3(s)    -12.70     -4.51    8.19  Ca[14C]O3
-	Ca[14C]O[18O]2(s) -17.60     -9.91    7.69  Ca[14C]O[18O]2
-	CaC[18O]3(s)     -8.07      0.09    8.16  CaC[18O]3
-	CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
-	CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
-	Calcite          -0.01     -8.49   -8.48  CaCO3
-	CH4(g)         -121.25   -124.11   -2.86  CH4
-	CO2(g)           -1.53     -3.00   -1.47  CO2
-	CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-	H2(g)           -36.37    -39.52   -3.15  H2
-	H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
-	H2O(g)           -1.51     -0.00    1.51  H2O
-	O2(g)           -10.44    -13.33   -2.89  O2
-	O[18O](g)       -13.14    -16.03   -2.89  O[18O]
-
-
-------------------
-End of simulation.
-------------------
-
--------------------------------------
-Reading input data for simulation 28.
--------------------------------------
-
-	USE solution 1	
-	USE solid_solution 1	
-	USE reaction 1	
-	SAVE solution 1	        
-	END	
------------------------------------------
-Beginning of batch-reaction calculations.
------------------------------------------
-
-Reaction step 1.
-
-Using solution 1.	Solution after simulation 27.
-Using solid solution assemblage 1.	With [14C]
-Using reaction 1.	
-
-Reaction 1.	
-
-	 5.000e-004 moles of the following reaction have been added:
-
-	                 Relative
-	Reactant            moles
-
-	CaCO2[18O](s)        0.00608
-	CaCO[18O]2(s)        0.00001
-	CaC[18O]3(s)         0.00000
-	Ca[13C]O2[18O](s)      0.00007
-	Ca[13C]O3(s)         0.01101
-	Ca[13C]O[18O]2(s)      0.00000
-	Ca[13C][18O]3(s)      0.00000
-	Calcite              0.98283
-
-	                 Relative
-	Element             moles
-	C                    0.98893
-	Ca                   1.00000
-	O                    2.99384
-	[13C]                0.01108
-	[18O]                0.00618
-
-----------------------------------User print-----------------------------------
-
-Calcite added:   1.0500e-002 
-
---------------------------------Solid solutions--------------------------------
-
-
-Solid solution                Component        Moles  Delta moles   Mole fract
-
-Calcite                                    5.00e-004
-                                Calcite    4.91e-004    4.91e-004    9.83e-001
-                          CaCO2[18O](s)    3.03e-006    3.03e-006    6.05e-003
-                          CaCO[18O]2(s)    6.21e-009    6.21e-009    1.24e-005
-                           CaC[18O]3(s)    4.25e-012    4.25e-012    8.50e-009
-                           Ca[13C]O3(s)    5.49e-006    5.49e-006    1.10e-002
-                      Ca[13C]O2[18O](s)    3.38e-008    3.38e-008    6.76e-005
-                      Ca[13C]O[18O]2(s)    6.94e-011    6.94e-011    1.39e-007
-                       Ca[13C][18O]3(s)    4.75e-014    4.75e-014    9.49e-011
-                           Ca[14C]O3(s)    9.17e-017    9.17e-017    1.83e-013
-                      Ca[14C]O2[18O](s)    5.65e-019    5.65e-019    1.13e-015
-                      Ca[14C]O[18O]2(s)    1.16e-021    1.16e-021    2.32e-018
-                       Ca[14C][18O]3(s)    7.93e-025    7.92e-025    1.59e-021
-
---------------------------------Isotope Ratios---------------------------------
-
-            Isotope Ratio	       Ratio	    Input Units
-
-     R(18O)              	1.99519e-003	        -4.9933  permil    
-     R(13C)              	1.11276e-002	        -4.7014  permil    
-     R(14C)              	1.85346e-013	         15.762  pmc       
-     R(18O) H2O(l)       	1.99518e-003	        -4.9948  permil    
-     R(18O) OH-          	1.92122e-003	        -41.882  permil    
-     R(18O) H3O+         	2.04132e-003	         18.013  permil    
-     R(18O) O2(aq)       	1.99518e-003	        -4.9948  permil    
-     R(13C) CO2(aq)      	1.10480e-002	        -11.824  permil    
-     R(14C) CO2(aq)      	1.82701e-013	         15.537  pmc       
-     R(18O) CO2(aq)      	2.07915e-003	         36.879  permil    
-     R(18O) HCO3-        	1.99518e-003	        -4.9948  permil    
-     R(13C) HCO3-        	1.11441e-002	        -3.2274  permil    
-     R(14C) HCO3-        	1.85894e-013	         15.809  pmc       
-     R(18O) CO3-2        	1.99518e-003	        -4.9948  permil    
-     R(13C) CO3-2        	1.11281e-002	        -4.6578  permil    
-     R(14C) CO3-2        	1.85360e-013	         15.763  pmc       
-     R(18O) Calcite      	2.05263e-003	         23.651  permil    
-     R(13C) Calcite      	1.11662e-002	        -1.2531  permil    
-     R(14C) Calcite      	1.86631e-013	         15.871  pmc       
-
---------------------------------Isotope Alphas---------------------------------
-
-                                                              1000ln(Alpha)
-                                                         ----------------------
-     Isotope Ratio                   Solution alpha      Solution        25.0 C
-
-Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
-Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
-Alpha 18O O2(aq)/H2O(l)                           1  -2.2453e-009             0
-Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1   2.2204e-013             0
-Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
-Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1   -1.714e-009             0
-Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
-Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
-Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
-Alpha 13C Calcite/CO2(aq)                    1.0107        10.641        10.641
-Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	C                5.840e-003  5.823e-003
-	Ca               2.451e-003  2.444e-003
-	[13C]            6.499e-005  6.480e-005
-	[14C]            1.082e-015  1.079e-015
-	[18O]            1.109e-001  1.106e-001
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   6.989      Charge balance
-                                       pe  =  11.204      Adjusted to redox equilibrium
-                        Activity of water  =   0.998
-                           Ionic strength  =  7.138e-003
-                       Mass of water (kg)  =  9.971e-001
-                 Total alkalinity (eq/kg)  =  4.902e-003
-                       Total CO2 (mol/kg)  =  5.840e-003
-                      Temperature (deg C)  =  25.00
-                  Electrical balance (eq)  = -3.027e-015
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  26
-                                  Total H  = 1.110126e+002
-                                  Total O  = 5.540996e+001
-
-----------------------------Distribution of species----------------------------
-
-                                               Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
-
-   H3O+           1.111e-007  1.027e-007    -6.954    -6.989    -0.034     (0)  
-   OH-            1.063e-007  9.713e-008    -6.973    -7.013    -0.039     (0)  
-   H2O            5.556e+001  9.980e-001     1.745    -0.001     0.000     18.07
-C(-4)        0.000e+000
-   CH4            0.000e+000  0.000e+000  -124.145  -124.144     0.001     (0)  
-C(4)         5.840e-003
-   HCO3-          4.704e-003  4.303e-003    -2.328    -2.366    -0.039     (0)  
-   CO2            9.958e-004  9.975e-004    -3.002    -3.001     0.001     (0)  
-   CaHCO3+        9.932e-005  9.111e-005    -4.003    -4.040    -0.037     (0)  
-   HCO[18O]O-     9.385e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   HCO2[18O]-     9.385e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   HC[18O]O2-     9.385e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   CaCO3          5.461e-006  5.470e-006    -5.263    -5.262     0.001     (0)  
-   CO[18O]        4.141e-006  4.148e-006    -5.383    -5.382     0.001     (0)  
-   CO3-2          2.801e-006  1.962e-006    -5.553    -5.707    -0.155     (0)  
-   CaHCO2[18O]+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaCO2[18O]     3.269e-008  3.274e-008    -7.486    -7.485     0.001     (0)  
-   HC[18O]O[18O]-  1.872e-008  1.713e-008    -7.728    -7.766    -0.039     (0)  
-   HCO[18O]2-     1.872e-008  1.713e-008    -7.728    -7.766    -0.039     (0)  
-   HC[18O]2O-     1.872e-008  1.713e-008    -7.728    -7.766    -0.039     (0)  
-   CO2[18O]-2     1.677e-008  1.175e-008    -7.776    -7.930    -0.155     (0)  
-Ca           2.451e-003
-   Ca+2           2.345e-003  1.659e-003    -2.630    -2.780    -0.150     (0)  
-   CaHCO3+        9.932e-005  9.111e-005    -4.003    -4.040    -0.037     (0)  
-   CaCO3          5.461e-006  5.470e-006    -5.263    -5.262     0.001     (0)  
-   CaH[13C]O3+    1.107e-006  1.015e-006    -5.956    -5.993    -0.037     (0)  
-   CaHCO2[18O]+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   Ca[13C]O3      6.077e-008  6.087e-008    -7.216    -7.216     0.001     (0)  
-   CaCO2[18O]     3.269e-008  3.274e-008    -7.486    -7.485     0.001     (0)  
-H(0)         5.842e-040
-   H2             2.921e-040  2.926e-040   -39.534   -39.534     0.001     (0)  
-O(0)         9.724e-014
-   O2             4.843e-014  4.850e-014   -13.315   -13.314     0.001     (0)  
-   O[18O]         1.932e-016  1.936e-016   -15.714   -15.713     0.001     (0)  
-[13C](-4)    0.000e+000
-   [13C]H4        0.000e+000  0.000e+000  -126.102  -126.101     0.001     (0)  
-[13C](4)     6.499e-005
-   H[13C]O3-      5.242e-005  4.796e-005    -4.281    -4.319    -0.039     (0)  
-   [13C]O2        1.100e-005  1.102e-005    -4.959    -4.958     0.001     (0)  
-   CaH[13C]O3+    1.107e-006  1.015e-006    -5.956    -5.993    -0.037     (0)  
-   H[13C]O[18O]O-  1.046e-007  9.568e-008    -6.981    -7.019    -0.039     (0)  
-   H[13C]O2[18O]-  1.046e-007  9.568e-008    -6.981    -7.019    -0.039     (0)  
-   H[13C][18O]O2-  1.046e-007  9.568e-008    -6.981    -7.019    -0.039     (0)  
-   Ca[13C]O3      6.077e-008  6.087e-008    -7.216    -7.216     0.001     (0)  
-   [13C]O[18O]    4.575e-008  4.582e-008    -7.340    -7.339     0.001     (0)  
-   [13C]O3-2      3.117e-008  2.184e-008    -7.506    -7.661    -0.155     (0)  
-   CaH[13C]O2[18O]+  2.208e-009  2.026e-009    -8.656    -8.693    -0.037     (0)  
-   CaH[13C]O[18O]O+  2.208e-009  2.026e-009    -8.656    -8.693    -0.037     (0)  
-   CaH[13C][18O]O2+  2.208e-009  2.026e-009    -8.656    -8.693    -0.037     (0)  
-   Ca[13C]O2[18O]  3.637e-010  3.643e-010    -9.439    -9.439     0.001     (0)  
-   H[13C][18O]O[18O]-  2.087e-010  1.909e-010    -9.681    -9.719    -0.039     (0)  
-   H[13C][18O]2O-  2.087e-010  1.909e-010    -9.681    -9.719    -0.039     (0)  
-   H[13C]O[18O]2-  2.087e-010  1.909e-010    -9.681    -9.719    -0.039     (0)  
-   [13C]O2[18O]-2  1.866e-010  1.307e-010    -9.729    -9.884    -0.155     (0)  
-[14C](-4)    0.000e+000
-   [14C]H4        0.000e+000  0.000e+000  -136.883  -136.882     0.001     (0)  
-[14C](4)     1.082e-015
-   H[14C]O3-      8.744e-016  7.999e-016   -15.058   -15.097    -0.039     (0)  
-   [14C]O2        1.819e-016  1.822e-016   -15.740   -15.739     0.001     (0)  
-   CaH[14C]O3+    1.846e-017  1.694e-017   -16.734   -16.771    -0.037     (0)  
-   H[14C][18O]O2-  1.745e-018  1.596e-018   -17.758   -17.797    -0.039     (0)  
-   H[14C]O[18O]O-  1.745e-018  1.596e-018   -17.758   -17.797    -0.039     (0)  
-   H[14C]O2[18O]-  1.745e-018  1.596e-018   -17.758   -17.797    -0.039     (0)  
-   Ca[14C]O3      1.012e-018  1.014e-018   -17.995   -17.994     0.001     (0)  
-   [14C]O[18O]    7.565e-019  7.578e-019   -18.121   -18.120     0.001     (0)  
-   [14C]O3-2      5.192e-019  3.638e-019   -18.285   -18.439    -0.155     (0)  
-   CaH[14C]O2[18O]+  3.684e-020  3.379e-020   -19.434   -19.471    -0.037     (0)  
-   CaH[14C][18O]O2+  3.684e-020  3.379e-020   -19.434   -19.471    -0.037     (0)  
-   CaH[14C]O[18O]O+  3.684e-020  3.379e-020   -19.434   -19.471    -0.037     (0)  
-   Ca[14C]O2[18O]  6.059e-021  6.068e-021   -20.218   -20.217     0.001     (0)  
-   H[14C][18O]2O-  3.481e-021  3.184e-021   -20.458   -20.497    -0.039     (0)  
-   H[14C][18O]O[18O]-  3.481e-021  3.184e-021   -20.458   -20.497    -0.039     (0)  
-   H[14C]O[18O]2-  3.481e-021  3.184e-021   -20.458   -20.497    -0.039     (0)  
-   [14C]O2[18O]-2  3.108e-021  2.177e-021   -20.508   -20.662    -0.155     (0)  
-[18O](-2)    1.109e-001
-   H2[18O]        1.108e-001  1.991e-003    -0.955    -2.701    -1.746     (0)  
-   HCO2[18O]-     9.385e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   HC[18O]O2-     9.385e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-     9.385e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   CO[18O]        4.141e-006  4.148e-006    -5.383    -5.382     0.001     (0)  
-   CaHCO2[18O]+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-[18O](0)     1.936e-016
-   O[18O]         1.932e-016  1.936e-016   -15.714   -15.713     0.001     (0)  
-   [18O]2         1.928e-019  1.931e-019   -18.715   -18.714     0.001     (0)  
-
-------------------------------Saturation indices-------------------------------
-
-	Phase               SI   log IAP   log K(298 K,   1 atm)
-
-	[13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
-	[13C]H4(g)     -123.24   -126.10   -2.86  [13C]H4
-	[13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
-	[13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
-	[14C][18O]2(g)  -19.64    -21.14   -1.50  [14C][18O]2
-	[14C]H4(g)     -134.02   -136.88   -2.86  [14C]H4
-	[14C]O2(g)      -14.27    -15.74   -1.47  [14C]O2
-	[14C]O[18O](g)  -16.65    -18.44   -1.79  [14C]O[18O]
-	[18O]2(g)       -16.42    -18.71   -2.29  [18O]2
-	C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
-	Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
-	Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
-	Ca[13C]O3(s)     -1.96      6.24    8.20  Ca[13C]O3
-	Ca[13C]O[18O]2(s)  -6.86      0.84    7.69  Ca[13C]O[18O]2
-	Ca[14C][18O]3(s) -20.80    -12.64    8.15  Ca[14C][18O]3
-	Ca[14C]O2[18O](s) -14.95     -7.24    7.70  Ca[14C]O2[18O]
-	Ca[14C]O3(s)    -12.74     -4.54    8.19  Ca[14C]O3
-	Ca[14C]O[18O]2(s) -17.63     -9.94    7.69  Ca[14C]O[18O]2
-	CaC[18O]3(s)     -8.07      0.09    8.16  CaC[18O]3
-	CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
-	CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
-	Calcite          -0.01     -8.49   -8.48  CaCO3
-	CH4(g)         -121.28   -124.14   -2.86  CH4
-	CO2(g)           -1.53     -3.00   -1.47  CO2
-	CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-	H2(g)           -36.38    -39.53   -3.15  H2
-	H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
-	H2O(g)           -1.51     -0.00    1.51  H2O
-	O2(g)           -10.42    -13.31   -2.89  O2
-	O[18O](g)       -13.12    -16.01   -2.89  O[18O]
-
-
-------------------
-End of simulation.
-------------------
-
--------------------------------------
-Reading input data for simulation 29.
--------------------------------------
-
-	USE solution 1	
-	USE solid_solution 1	
-	USE reaction 1	
-	SAVE solution 1	        
-	END	
------------------------------------------
-Beginning of batch-reaction calculations.
------------------------------------------
-
-Reaction step 1.
-
-Using solution 1.	Solution after simulation 28.
-Using solid solution assemblage 1.	With [14C]
-Using reaction 1.	
-
-Reaction 1.	
-
-	 5.000e-004 moles of the following reaction have been added:
-
-	                 Relative
-	Reactant            moles
-
-	CaCO2[18O](s)        0.00608
-	CaCO[18O]2(s)        0.00001
-	CaC[18O]3(s)         0.00000
-	Ca[13C]O2[18O](s)      0.00007
-	Ca[13C]O3(s)         0.01101
-	Ca[13C]O[18O]2(s)      0.00000
-	Ca[13C][18O]3(s)      0.00000
-	Calcite              0.98283
-
-	                 Relative
-	Element             moles
-	C                    0.98893
-	Ca                   1.00000
-	O                    2.99384
-	[13C]                0.01108
-	[18O]                0.00618
-
-----------------------------------User print-----------------------------------
-
-Calcite added:   1.1000e-002 
-
---------------------------------Solid solutions--------------------------------
-
-
-Solid solution                Component        Moles  Delta moles   Mole fract
-
-Calcite                                    5.00e-004
-                                Calcite    4.91e-004    4.91e-004    9.83e-001
-                          CaCO2[18O](s)    3.03e-006    3.03e-006    6.05e-003
-                          CaCO[18O]2(s)    6.21e-009    6.21e-009    1.24e-005
-                           CaC[18O]3(s)    4.25e-012    4.25e-012    8.50e-009
-                           Ca[13C]O3(s)    5.49e-006    5.49e-006    1.10e-002
-                      Ca[13C]O2[18O](s)    3.38e-008    3.38e-008    6.76e-005
-                      Ca[13C]O[18O]2(s)    6.94e-011    6.94e-011    1.39e-007
-                       Ca[13C][18O]3(s)    4.75e-014    4.75e-014    9.49e-011
-                           Ca[14C]O3(s)    8.45e-017    8.45e-017    1.69e-013
-                      Ca[14C]O2[18O](s)    5.20e-019    5.20e-019    1.04e-015
-                      Ca[14C]O[18O]2(s)    1.07e-021    1.07e-021    2.14e-018
-                       Ca[14C][18O]3(s)    7.31e-025    7.30e-025    1.46e-021
-
---------------------------------Isotope Ratios---------------------------------
-
-            Isotope Ratio	       Ratio	    Input Units
-
-     R(18O)              	1.99519e-003	        -4.9932  permil    
-     R(13C)              	1.11305e-002	        -4.4413  permil    
-     R(14C)              	1.70747e-013	         14.521  pmc       
-     R(18O) H2O(l)       	1.99518e-003	        -4.9947  permil    
-     R(18O) OH-          	1.92122e-003	        -41.882  permil    
-     R(18O) H3O+         	2.04132e-003	         18.013  permil    
-     R(18O) O2(aq)       	1.99518e-003	        -4.9947  permil    
-     R(13C) CO2(aq)      	1.10509e-002	        -11.566  permil    
-     R(14C) CO2(aq)      	1.68310e-013	         14.313  pmc       
-     R(18O) CO2(aq)      	2.07915e-003	         36.879  permil    
-     R(18O) HCO3-        	1.99518e-003	        -4.9947  permil    
-     R(13C) HCO3-        	1.11470e-002	        -2.9668  permil    
-     R(14C) HCO3-        	1.71251e-013	         14.564  pmc       
-     R(18O) CO3-2        	1.99518e-003	        -4.9947  permil    
-     R(13C) CO3-2        	1.11310e-002	        -4.3976  permil    
-     R(14C) CO3-2        	1.70760e-013	         14.522  pmc       
-     R(18O) Calcite      	2.05263e-003	         23.652  permil    
-     R(13C) Calcite      	1.11691e-002	       -0.99203  permil    
-     R(14C) Calcite      	1.71930e-013	         14.621  pmc       
-
---------------------------------Isotope Alphas---------------------------------
-
-                                                              1000ln(Alpha)
-                                                         ----------------------
-     Isotope Ratio                   Solution alpha      Solution        25.0 C
-
-Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
-Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
-Alpha 18O O2(aq)/H2O(l)                           1  -2.2452e-009             0
-Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1  -2.7756e-012             0
-Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
-Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1  -1.5965e-009             0
-Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
-Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
-Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
-Alpha 13C Calcite/CO2(aq)                    1.0107        10.641        10.641
-Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	C                5.840e-003  5.823e-003
-	Ca               2.451e-003  2.444e-003
-	[13C]            6.500e-005  6.481e-005
-	[14C]            9.972e-016  9.942e-016
-	[18O]            1.109e-001  1.106e-001
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   6.989      Charge balance
-                                       pe  =  11.211      Adjusted to redox equilibrium
-                        Activity of water  =   0.998
-                           Ionic strength  =  7.138e-003
-                       Mass of water (kg)  =  9.971e-001
-                 Total alkalinity (eq/kg)  =  4.902e-003
-                       Total CO2 (mol/kg)  =  5.840e-003
-                      Temperature (deg C)  =  25.00
-                  Electrical balance (eq)  = -3.027e-015
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  28
-                                  Total H  = 1.110126e+002
-                                  Total O  = 5.540996e+001
-
-----------------------------Distribution of species----------------------------
-
-                                               Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
-
-   H3O+           1.111e-007  1.027e-007    -6.954    -6.989    -0.034     (0)  
-   OH-            1.063e-007  9.713e-008    -6.973    -7.013    -0.039     (0)  
-   H2O            5.556e+001  9.980e-001     1.745    -0.001     0.000     18.07
-C(-4)        0.000e+000
-   CH4            0.000e+000  0.000e+000  -124.203  -124.202     0.001     (0)  
-C(4)         5.840e-003
-   HCO3-          4.704e-003  4.303e-003    -2.328    -2.366    -0.039     (0)  
-   CO2            9.958e-004  9.975e-004    -3.002    -3.001     0.001     (0)  
-   CaHCO3+        9.932e-005  9.111e-005    -4.003    -4.040    -0.037     (0)  
-   HCO2[18O]-     9.384e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   HC[18O]O2-     9.384e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-     9.384e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   CaCO3          5.461e-006  5.470e-006    -5.263    -5.262     0.001     (0)  
-   CO[18O]        4.141e-006  4.148e-006    -5.383    -5.382     0.001     (0)  
-   CO3-2          2.801e-006  1.962e-006    -5.553    -5.707    -0.155     (0)  
-   CaHCO2[18O]+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaCO2[18O]     3.269e-008  3.274e-008    -7.486    -7.485     0.001     (0)  
-   HC[18O]O[18O]-  1.872e-008  1.713e-008    -7.728    -7.766    -0.039     (0)  
-   HCO[18O]2-     1.872e-008  1.713e-008    -7.728    -7.766    -0.039     (0)  
-   HC[18O]2O-     1.872e-008  1.713e-008    -7.728    -7.766    -0.039     (0)  
-   CO2[18O]-2     1.677e-008  1.175e-008    -7.776    -7.930    -0.155     (0)  
-Ca           2.451e-003
-   Ca+2           2.345e-003  1.659e-003    -2.630    -2.780    -0.150     (0)  
-   CaHCO3+        9.932e-005  9.111e-005    -4.003    -4.040    -0.037     (0)  
-   CaCO3          5.461e-006  5.470e-006    -5.263    -5.262     0.001     (0)  
-   CaH[13C]O3+    1.107e-006  1.016e-006    -5.956    -5.993    -0.037     (0)  
-   CaHCO2[18O]+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   Ca[13C]O3      6.078e-008  6.088e-008    -7.216    -7.216     0.001     (0)  
-   CaCO2[18O]     3.269e-008  3.274e-008    -7.486    -7.485     0.001     (0)  
-H(0)         5.649e-040
-   H2             2.825e-040  2.829e-040   -39.549   -39.548     0.001     (0)  
-O(0)         1.040e-013
-   O2             5.178e-014  5.186e-014   -13.286   -13.285     0.001     (0)  
-   O[18O]         2.066e-016  2.070e-016   -15.685   -15.684     0.001     (0)  
-[13C](-4)    0.000e+000
-   [13C]H4        0.000e+000  0.000e+000  -126.160  -126.159     0.001     (0)  
-[13C](4)     6.500e-005
-   H[13C]O3-      5.243e-005  4.797e-005    -4.280    -4.319    -0.039     (0)  
-   [13C]O2        1.100e-005  1.102e-005    -4.958    -4.958     0.001     (0)  
-   CaH[13C]O3+    1.107e-006  1.016e-006    -5.956    -5.993    -0.037     (0)  
-   H[13C]O2[18O]-  1.046e-007  9.570e-008    -6.980    -7.019    -0.039     (0)  
-   H[13C][18O]O2-  1.046e-007  9.570e-008    -6.980    -7.019    -0.039     (0)  
-   H[13C]O[18O]O-  1.046e-007  9.570e-008    -6.980    -7.019    -0.039     (0)  
-   Ca[13C]O3      6.078e-008  6.088e-008    -7.216    -7.216     0.001     (0)  
-   [13C]O[18O]    4.576e-008  4.584e-008    -7.340    -7.339     0.001     (0)  
-   [13C]O3-2      3.118e-008  2.184e-008    -7.506    -7.661    -0.155     (0)  
-   CaH[13C]O[18O]O+  2.209e-009  2.026e-009    -8.656    -8.693    -0.037     (0)  
-   CaH[13C][18O]O2+  2.209e-009  2.026e-009    -8.656    -8.693    -0.037     (0)  
-   CaH[13C]O2[18O]+  2.209e-009  2.026e-009    -8.656    -8.693    -0.037     (0)  
-   Ca[13C]O2[18O]  3.638e-010  3.644e-010    -9.439    -9.438     0.001     (0)  
-   H[13C][18O]O[18O]-  2.087e-010  1.909e-010    -9.680    -9.719    -0.039     (0)  
-   H[13C][18O]2O-  2.087e-010  1.909e-010    -9.680    -9.719    -0.039     (0)  
-   H[13C]O[18O]2-  2.087e-010  1.909e-010    -9.680    -9.719    -0.039     (0)  
-   [13C]O2[18O]-2  1.866e-010  1.307e-010    -9.729    -9.884    -0.155     (0)  
-[14C](-4)    0.000e+000
-   [14C]H4        0.000e+000  0.000e+000  -136.977  -136.976     0.001     (0)  
-[14C](4)     9.972e-016
-   H[14C]O3-      8.055e-016  7.369e-016   -15.094   -15.133    -0.039     (0)  
-   [14C]O2        1.676e-016  1.679e-016   -15.776   -15.775     0.001     (0)  
-   CaH[14C]O3+    1.701e-017  1.560e-017   -16.769   -16.807    -0.037     (0)  
-   H[14C][18O]O2-  1.607e-018  1.470e-018   -17.794   -17.833    -0.039     (0)  
-   H[14C]O[18O]O-  1.607e-018  1.470e-018   -17.794   -17.833    -0.039     (0)  
-   H[14C]O2[18O]-  1.607e-018  1.470e-018   -17.794   -17.833    -0.039     (0)  
-   Ca[14C]O3      9.325e-019  9.340e-019   -18.030   -18.030     0.001     (0)  
-   [14C]O[18O]    6.970e-019  6.981e-019   -18.157   -18.156     0.001     (0)  
-   [14C]O3-2      4.783e-019  3.351e-019   -18.320   -18.475    -0.155     (0)  
-   CaH[14C]O2[18O]+  3.394e-020  3.113e-020   -19.469   -19.507    -0.037     (0)  
-   CaH[14C][18O]O2+  3.394e-020  3.113e-020   -19.469   -19.507    -0.037     (0)  
-   CaH[14C]O[18O]O+  3.394e-020  3.113e-020   -19.469   -19.507    -0.037     (0)  
-   Ca[14C]O2[18O]  5.581e-021  5.590e-021   -20.253   -20.253     0.001     (0)  
-   H[14C][18O]O[18O]-  3.206e-021  2.934e-021   -20.494   -20.533    -0.039     (0)  
-   H[14C]O[18O]2-  3.206e-021  2.934e-021   -20.494   -20.533    -0.039     (0)  
-   H[14C][18O]2O-  3.206e-021  2.934e-021   -20.494   -20.533    -0.039     (0)  
-   [14C]O2[18O]-2  2.863e-021  2.006e-021   -20.543   -20.698    -0.155     (0)  
-[18O](-2)    1.109e-001
-   H2[18O]        1.108e-001  1.991e-003    -0.955    -2.701    -1.746     (0)  
-   HCO2[18O]-     9.384e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   HC[18O]O2-     9.384e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-     9.384e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   CO[18O]        4.141e-006  4.148e-006    -5.383    -5.382     0.001     (0)  
-   CaHCO2[18O]+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-[18O](0)     2.070e-016
-   O[18O]         2.066e-016  2.070e-016   -15.685   -15.684     0.001     (0)  
-   [18O]2         2.061e-019  2.065e-019   -18.686   -18.685     0.001     (0)  
-
-------------------------------Saturation indices-------------------------------
-
-	Phase               SI   log IAP   log K(298 K,   1 atm)
-
-	[13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
-	[13C]H4(g)     -123.30   -126.16   -2.86  [13C]H4
-	[13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
-	[13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
-	[14C][18O]2(g)  -19.67    -21.18   -1.50  [14C][18O]2
-	[14C]H4(g)     -134.12   -136.98   -2.86  [14C]H4
-	[14C]O2(g)      -14.31    -15.77   -1.47  [14C]O2
-	[14C]O[18O](g)  -16.69    -18.48   -1.79  [14C]O[18O]
-	[18O]2(g)       -16.39    -18.69   -2.29  [18O]2
-	C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
-	Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
-	Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
-	Ca[13C]O3(s)     -1.96      6.24    8.20  Ca[13C]O3
-	Ca[13C]O[18O]2(s)  -6.86      0.84    7.69  Ca[13C]O[18O]2
-	Ca[14C][18O]3(s) -20.84    -12.68    8.15  Ca[14C][18O]3
-	Ca[14C]O2[18O](s) -14.98     -7.28    7.70  Ca[14C]O2[18O]
-	Ca[14C]O3(s)    -12.77     -4.58    8.19  Ca[14C]O3
-	Ca[14C]O[18O]2(s) -17.67     -9.98    7.69  Ca[14C]O[18O]2
-	CaC[18O]3(s)     -8.07      0.09    8.16  CaC[18O]3
-	CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
-	CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
-	Calcite          -0.01     -8.49   -8.48  CaCO3
-	CH4(g)         -121.34   -124.20   -2.86  CH4
-	CO2(g)           -1.53     -3.00   -1.47  CO2
-	CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-	H2(g)           -36.40    -39.55   -3.15  H2
-	H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
-	H2O(g)           -1.51     -0.00    1.51  H2O
-	O2(g)           -10.39    -13.29   -2.89  O2
-	O[18O](g)       -13.09    -15.99   -2.89  O[18O]
-
-
-------------------
-End of simulation.
-------------------
-
--------------------------------------
-Reading input data for simulation 30.
--------------------------------------
-
-	USE solution 1	
-	USE solid_solution 1	
-	USE reaction 1	
-	SAVE solution 1	        
-	END	
------------------------------------------
-Beginning of batch-reaction calculations.
------------------------------------------
-
-Reaction step 1.
-
-Using solution 1.	Solution after simulation 29.
-Using solid solution assemblage 1.	With [14C]
-Using reaction 1.	
-
-Reaction 1.	
-
-	 5.000e-004 moles of the following reaction have been added:
-
-	                 Relative
-	Reactant            moles
-
-	CaCO2[18O](s)        0.00608
-	CaCO[18O]2(s)        0.00001
-	CaC[18O]3(s)         0.00000
-	Ca[13C]O2[18O](s)      0.00007
-	Ca[13C]O3(s)         0.01101
-	Ca[13C]O[18O]2(s)      0.00000
-	Ca[13C][18O]3(s)      0.00000
-	Calcite              0.98283
-
-	                 Relative
-	Element             moles
-	C                    0.98893
-	Ca                   1.00000
-	O                    2.99384
-	[13C]                0.01108
-	[18O]                0.00618
-
-----------------------------------User print-----------------------------------
-
-Calcite added:   1.1500e-002 
-
---------------------------------Solid solutions--------------------------------
-
-
-Solid solution                Component        Moles  Delta moles   Mole fract
-
-Calcite                                    5.00e-004
-                                Calcite    4.91e-004    4.91e-004    9.83e-001
-                          CaCO2[18O](s)    3.03e-006    3.03e-006    6.05e-003
-                          CaCO[18O]2(s)    6.21e-009    6.21e-009    1.24e-005
-                           CaC[18O]3(s)    4.25e-012    4.25e-012    8.50e-009
-                           Ca[13C]O3(s)    5.49e-006    5.49e-006    1.10e-002
-                      Ca[13C]O2[18O](s)    3.38e-008    3.38e-008    6.76e-005
-                      Ca[13C]O[18O]2(s)    6.94e-011    6.94e-011    1.39e-007
-                       Ca[13C][18O]3(s)    4.75e-014    4.75e-014    9.50e-011
-                           Ca[14C]O3(s)    7.78e-017    7.78e-017    1.56e-013
-                      Ca[14C]O2[18O](s)    4.79e-019    4.79e-019    9.59e-016
-                      Ca[14C]O[18O]2(s)    9.84e-022    9.84e-022    1.97e-018
-                       Ca[14C][18O]3(s)    6.73e-025    6.72e-025    1.35e-021
-
---------------------------------Isotope Ratios---------------------------------
-
-            Isotope Ratio	       Ratio	    Input Units
-
-     R(18O)              	1.99519e-003	         -4.993  permil    
-     R(13C)              	1.11332e-002	        -4.2015  permil    
-     R(14C)              	1.57297e-013	         13.377  pmc       
-     R(18O) H2O(l)       	1.99518e-003	        -4.9945  permil    
-     R(18O) OH-          	1.92122e-003	        -41.882  permil    
-     R(18O) H3O+         	2.04132e-003	         18.013  permil    
-     R(18O) O2(aq)       	1.99518e-003	        -4.9945  permil    
-     R(13C) CO2(aq)      	1.10536e-002	        -11.328  permil    
-     R(14C) CO2(aq)      	1.55052e-013	         13.186  pmc       
-     R(18O) CO2(aq)      	2.07915e-003	         36.879  permil    
-     R(18O) HCO3-        	1.99518e-003	        -4.9945  permil    
-     R(13C) HCO3-        	1.11497e-002	        -2.7267  permil    
-     R(14C) HCO3-        	1.57761e-013	         13.416  pmc       
-     R(18O) CO3-2        	1.99518e-003	        -4.9945  permil    
-     R(13C) CO3-2        	1.11337e-002	        -4.1579  permil    
-     R(14C) CO3-2        	1.57309e-013	         13.378  pmc       
-     R(18O) Calcite      	2.05263e-003	         23.652  permil    
-     R(13C) Calcite      	1.11718e-002	       -0.75146  permil    
-     R(14C) Calcite      	1.58387e-013	          13.47  pmc       
-
---------------------------------Isotope Alphas---------------------------------
-
-                                                              1000ln(Alpha)
-                                                         ----------------------
-     Isotope Ratio                   Solution alpha      Solution        25.0 C
-
-Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
-Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
-Alpha 18O O2(aq)/H2O(l)                           1  -2.2784e-009             0
-Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1  -3.4417e-012             0
-Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
-Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1  -1.7863e-009             0
-Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
-Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
-Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
-Alpha 13C Calcite/CO2(aq)                    1.0107        10.641        10.641
-Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	C                5.840e-003  5.823e-003
-	Ca               2.451e-003  2.444e-003
-	[13C]            6.502e-005  6.483e-005
-	[14C]            9.186e-016  9.159e-016
-	[18O]            1.109e-001  1.106e-001
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   6.989      Charge balance
-                                       pe  =  11.207      Adjusted to redox equilibrium
-                        Activity of water  =   0.998
-                           Ionic strength  =  7.138e-003
-                       Mass of water (kg)  =  9.971e-001
-                 Total alkalinity (eq/kg)  =  4.902e-003
-                       Total CO2 (mol/kg)  =  5.840e-003
-                      Temperature (deg C)  =  25.00
-                  Electrical balance (eq)  = -3.040e-015
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  24
-                                  Total H  = 1.110126e+002
-                                  Total O  = 5.540996e+001
-
-----------------------------Distribution of species----------------------------
-
-                                               Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
-
-   H3O+           1.111e-007  1.027e-007    -6.954    -6.989    -0.034     (0)  
-   OH-            1.063e-007  9.713e-008    -6.973    -7.013    -0.039     (0)  
-   H2O            5.556e+001  9.980e-001     1.745    -0.001     0.000     18.07
-C(-4)        0.000e+000
-   CH4            0.000e+000  0.000e+000  -124.169  -124.168     0.001     (0)  
-C(4)         5.840e-003
-   HCO3-          4.704e-003  4.303e-003    -2.328    -2.366    -0.039     (0)  
-   CO2            9.958e-004  9.975e-004    -3.002    -3.001     0.001     (0)  
-   CaHCO3+        9.932e-005  9.111e-005    -4.003    -4.040    -0.037     (0)  
-   HC[18O]O2-     9.384e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-     9.384e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   HCO2[18O]-     9.384e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   CaCO3          5.461e-006  5.470e-006    -5.263    -5.262     0.001     (0)  
-   CO[18O]        4.141e-006  4.148e-006    -5.383    -5.382     0.001     (0)  
-   CO3-2          2.801e-006  1.962e-006    -5.553    -5.707    -0.155     (0)  
-   CaHCO2[18O]+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaCO2[18O]     3.268e-008  3.274e-008    -7.486    -7.485     0.001     (0)  
-   HC[18O]O[18O]-  1.872e-008  1.713e-008    -7.728    -7.766    -0.039     (0)  
-   HCO[18O]2-     1.872e-008  1.713e-008    -7.728    -7.766    -0.039     (0)  
-   HC[18O]2O-     1.872e-008  1.713e-008    -7.728    -7.766    -0.039     (0)  
-   CO2[18O]-2     1.677e-008  1.175e-008    -7.776    -7.930    -0.155     (0)  
-Ca           2.451e-003
-   Ca+2           2.345e-003  1.659e-003    -2.630    -2.780    -0.150     (0)  
-   CaHCO3+        9.932e-005  9.111e-005    -4.003    -4.040    -0.037     (0)  
-   CaCO3          5.461e-006  5.470e-006    -5.263    -5.262     0.001     (0)  
-   CaH[13C]O3+    1.107e-006  1.016e-006    -5.956    -5.993    -0.037     (0)  
-   CaHCO2[18O]+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   Ca[13C]O3      6.080e-008  6.090e-008    -7.216    -7.215     0.001     (0)  
-   CaCO2[18O]     3.268e-008  3.274e-008    -7.486    -7.485     0.001     (0)  
-H(0)         5.761e-040
-   H2             2.880e-040  2.885e-040   -39.541   -39.540     0.001     (0)  
-O(0)         9.999e-014
-   O2             4.979e-014  4.988e-014   -13.303   -13.302     0.001     (0)  
-   O[18O]         1.987e-016  1.990e-016   -15.702   -15.701     0.001     (0)  
-[13C](-4)    0.000e+000
-   [13C]H4        0.000e+000  0.000e+000  -126.126  -126.125     0.001     (0)  
-[13C](4)     6.502e-005
-   H[13C]O3-      5.244e-005  4.798e-005    -4.280    -4.319    -0.039     (0)  
-   [13C]O2        1.101e-005  1.103e-005    -4.958    -4.958     0.001     (0)  
-   CaH[13C]O3+    1.107e-006  1.016e-006    -5.956    -5.993    -0.037     (0)  
-   H[13C][18O]O2-  1.046e-007  9.573e-008    -6.980    -7.019    -0.039     (0)  
-   H[13C]O[18O]O-  1.046e-007  9.573e-008    -6.980    -7.019    -0.039     (0)  
-   H[13C]O2[18O]-  1.046e-007  9.573e-008    -6.980    -7.019    -0.039     (0)  
-   Ca[13C]O3      6.080e-008  6.090e-008    -7.216    -7.215     0.001     (0)  
-   [13C]O[18O]    4.577e-008  4.585e-008    -7.339    -7.339     0.001     (0)  
-   [13C]O3-2      3.119e-008  2.185e-008    -7.506    -7.661    -0.155     (0)  
-   CaH[13C][18O]O2+  2.210e-009  2.027e-009    -8.656    -8.693    -0.037     (0)  
-   CaH[13C]O2[18O]+  2.210e-009  2.027e-009    -8.656    -8.693    -0.037     (0)  
-   CaH[13C]O[18O]O+  2.210e-009  2.027e-009    -8.656    -8.693    -0.037     (0)  
-   Ca[13C]O2[18O]  3.639e-010  3.645e-010    -9.439    -9.438     0.001     (0)  
-   H[13C][18O]O[18O]-  2.088e-010  1.910e-010    -9.680    -9.719    -0.039     (0)  
-   H[13C][18O]2O-  2.088e-010  1.910e-010    -9.680    -9.719    -0.039     (0)  
-   H[13C]O[18O]2-  2.088e-010  1.910e-010    -9.680    -9.719    -0.039     (0)  
-   [13C]O2[18O]-2  1.867e-010  1.308e-010    -9.729    -9.883    -0.155     (0)  
-[14C](-4)    0.000e+000
-   [14C]H4        0.000e+000  0.000e+000  -136.979  -136.978     0.001     (0)  
-[14C](4)     9.186e-016
-   H[14C]O3-      7.420e-016  6.789e-016   -15.130   -15.168    -0.039     (0)  
-   [14C]O2        1.544e-016  1.547e-016   -15.811   -15.811     0.001     (0)  
-   CaH[14C]O3+    1.567e-017  1.437e-017   -16.805   -16.842    -0.037     (0)  
-   H[14C][18O]O2-  1.481e-018  1.354e-018   -17.830   -17.868    -0.039     (0)  
-   H[14C]O[18O]O-  1.481e-018  1.354e-018   -17.830   -17.868    -0.039     (0)  
-   H[14C]O2[18O]-  1.481e-018  1.354e-018   -17.830   -17.868    -0.039     (0)  
-   Ca[14C]O3      8.590e-019  8.604e-019   -18.066   -18.065     0.001     (0)  
-   [14C]O[18O]    6.421e-019  6.431e-019   -18.192   -18.192     0.001     (0)  
-   [14C]O3-2      4.407e-019  3.087e-019   -18.356   -18.510    -0.155     (0)  
-   CaH[14C]O2[18O]+  3.126e-020  2.868e-020   -19.505   -19.542    -0.037     (0)  
-   CaH[14C][18O]O2+  3.126e-020  2.868e-020   -19.505   -19.542    -0.037     (0)  
-   CaH[14C]O[18O]O+  3.126e-020  2.868e-020   -19.505   -19.542    -0.037     (0)  
-   Ca[14C]O2[18O]  5.142e-021  5.150e-021   -20.289   -20.288     0.001     (0)  
-   H[14C]O[18O]2-  2.954e-021  2.702e-021   -20.530   -20.568    -0.039     (0)  
-   H[14C][18O]2O-  2.954e-021  2.702e-021   -20.530   -20.568    -0.039     (0)  
-   H[14C][18O]O[18O]-  2.954e-021  2.702e-021   -20.530   -20.568    -0.039     (0)  
-   [14C]O2[18O]-2  2.638e-021  1.848e-021   -20.579   -20.733    -0.155     (0)  
-[18O](-2)    1.109e-001
-   H2[18O]        1.108e-001  1.991e-003    -0.955    -2.701    -1.746     (0)  
-   HCO2[18O]-     9.384e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   HC[18O]O2-     9.384e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-     9.384e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   CO[18O]        4.141e-006  4.148e-006    -5.383    -5.382     0.001     (0)  
-   CaHCO2[18O]+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-[18O](0)     1.991e-016
-   O[18O]         1.987e-016  1.990e-016   -15.702   -15.701     0.001     (0)  
-   [18O]2         1.982e-019  1.985e-019   -18.703   -18.702     0.001     (0)  
-
-------------------------------Saturation indices-------------------------------
-
-	Phase               SI   log IAP   log K(298 K,   1 atm)
-
-	[13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
-	[13C]H4(g)     -123.26   -126.12   -2.86  [13C]H4
-	[13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
-	[13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
-	[14C][18O]2(g)  -19.71    -21.21   -1.50  [14C][18O]2
-	[14C]H4(g)     -134.12   -136.98   -2.86  [14C]H4
-	[14C]O2(g)      -14.34    -15.81   -1.47  [14C]O2
-	[14C]O[18O](g)  -16.72    -18.51   -1.79  [14C]O[18O]
-	[18O]2(g)       -16.41    -18.70   -2.29  [18O]2
-	C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
-	Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
-	Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
-	Ca[13C]O3(s)     -1.96      6.24    8.20  Ca[13C]O3
-	Ca[13C]O[18O]2(s)  -6.86      0.84    7.69  Ca[13C]O[18O]2
-	Ca[14C][18O]3(s) -20.87    -12.72    8.15  Ca[14C][18O]3
-	Ca[14C]O2[18O](s) -15.02     -7.32    7.70  Ca[14C]O2[18O]
-	Ca[14C]O3(s)    -12.81     -4.62    8.19  Ca[14C]O3
-	Ca[14C]O[18O]2(s) -17.71    -10.02    7.69  Ca[14C]O[18O]2
-	CaC[18O]3(s)     -8.07      0.09    8.16  CaC[18O]3
-	CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
-	CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
-	Calcite          -0.01     -8.49   -8.48  CaCO3
-	CH4(g)         -121.31   -124.17   -2.86  CH4
-	CO2(g)           -1.53     -3.00   -1.47  CO2
-	CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-	H2(g)           -36.39    -39.54   -3.15  H2
-	H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
-	H2O(g)           -1.51     -0.00    1.51  H2O
-	O2(g)           -10.41    -13.30   -2.89  O2
-	O[18O](g)       -13.11    -16.00   -2.89  O[18O]
-
-
-------------------
-End of simulation.
-------------------
-
--------------------------------------
-Reading input data for simulation 31.
--------------------------------------
-
-	USE solution 1	
-	USE solid_solution 1	
-	USE reaction 1	
-	SAVE solution 1	        
-	END	
------------------------------------------
-Beginning of batch-reaction calculations.
------------------------------------------
-
-Reaction step 1.
-
-Using solution 1.	Solution after simulation 30.
-Using solid solution assemblage 1.	With [14C]
-Using reaction 1.	
-
-Reaction 1.	
-
-	 5.000e-004 moles of the following reaction have been added:
-
-	                 Relative
-	Reactant            moles
-
-	CaCO2[18O](s)        0.00608
-	CaCO[18O]2(s)        0.00001
-	CaC[18O]3(s)         0.00000
-	Ca[13C]O2[18O](s)      0.00007
-	Ca[13C]O3(s)         0.01101
-	Ca[13C]O[18O]2(s)      0.00000
-	Ca[13C][18O]3(s)      0.00000
-	Calcite              0.98283
-
-	                 Relative
-	Element             moles
-	C                    0.98893
-	Ca                   1.00000
-	O                    2.99384
-	[13C]                0.01108
-	[18O]                0.00618
-
-----------------------------------User print-----------------------------------
-
-Calcite added:   1.2000e-002 
-
---------------------------------Solid solutions--------------------------------
-
-
-Solid solution                Component        Moles  Delta moles   Mole fract
-
-Calcite                                    5.00e-004
-                                Calcite    4.91e-004    4.91e-004    9.83e-001
-                          CaCO2[18O](s)    3.03e-006    3.03e-006    6.05e-003
-                          CaCO[18O]2(s)    6.21e-009    6.21e-009    1.24e-005
-                           CaC[18O]3(s)    4.25e-012    4.25e-012    8.50e-009
-                           Ca[13C]O3(s)    5.49e-006    5.49e-006    1.10e-002
-                      Ca[13C]O2[18O](s)    3.38e-008    3.38e-008    6.76e-005
-                      Ca[13C]O[18O]2(s)    6.94e-011    6.94e-011    1.39e-007
-                       Ca[13C][18O]3(s)    4.75e-014    4.75e-014    9.50e-011
-                           Ca[14C]O3(s)    7.17e-017    7.17e-017    1.43e-013
-                      Ca[14C]O2[18O](s)    4.42e-019    4.42e-019    8.83e-016
-                      Ca[14C]O[18O]2(s)    9.06e-022    9.06e-022    1.81e-018
-                       Ca[14C][18O]3(s)    6.20e-025    6.19e-025    1.24e-021
-
---------------------------------Isotope Ratios---------------------------------
-
-            Isotope Ratio	       Ratio	    Input Units
-
-     R(18O)              	1.99519e-003	        -4.9929  permil    
-     R(13C)              	1.11357e-002	        -3.9806  permil    
-     R(14C)              	1.44907e-013	         12.323  pmc       
-     R(18O) H2O(l)       	1.99519e-003	        -4.9944  permil    
-     R(18O) OH-          	1.92122e-003	        -41.882  permil    
-     R(18O) H3O+         	2.04132e-003	         18.013  permil    
-     R(18O) O2(aq)       	1.99519e-003	        -4.9944  permil    
-     R(13C) CO2(aq)      	1.10560e-002	        -11.109  permil    
-     R(14C) CO2(aq)      	1.42838e-013	         12.147  pmc       
-     R(18O) CO2(aq)      	2.07915e-003	         36.879  permil    
-     R(18O) HCO3-        	1.99519e-003	        -4.9944  permil    
-     R(13C) HCO3-        	1.11522e-002	        -2.5055  permil    
-     R(14C) HCO3-        	1.45335e-013	          12.36  pmc       
-     R(18O) CO3-2        	1.99519e-003	        -4.9944  permil    
-     R(13C) CO3-2        	1.11362e-002	         -3.937  permil    
-     R(14C) CO3-2        	1.44918e-013	         12.324  pmc       
-     R(18O) Calcite      	2.05263e-003	         23.652  permil    
-     R(13C) Calcite      	1.11743e-002	       -0.52978  permil    
-     R(14C) Calcite      	1.45911e-013	         12.409  pmc       
-
---------------------------------Isotope Alphas---------------------------------
-
-                                                              1000ln(Alpha)
-                                                         ----------------------
-     Isotope Ratio                   Solution alpha      Solution        25.0 C
-
-Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
-Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
-Alpha 18O O2(aq)/H2O(l)                           1  -2.2761e-009             0
-Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1   -5.218e-012             0
-Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
-Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1  -1.5696e-009             0
-Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
-Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
-Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
-Alpha 13C Calcite/CO2(aq)                    1.0107        10.641        10.641
-Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	C                5.840e-003  5.823e-003
-	Ca               2.451e-003  2.444e-003
-	[13C]            6.503e-005  6.484e-005
-	[14C]            8.462e-016  8.438e-016
-	[18O]            1.109e-001  1.106e-001
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   6.989      Charge balance
-                                       pe  =  11.218      Adjusted to redox equilibrium
-                        Activity of water  =   0.998
-                           Ionic strength  =  7.138e-003
-                       Mass of water (kg)  =  9.971e-001
-                 Total alkalinity (eq/kg)  =  4.902e-003
-                       Total CO2 (mol/kg)  =  5.840e-003
-                      Temperature (deg C)  =  25.00
-                  Electrical balance (eq)  = -3.041e-015
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  23
-                                  Total H  = 1.110126e+002
-                                  Total O  = 5.540996e+001
-
-----------------------------Distribution of species----------------------------
-
-                                               Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
-
-   H3O+           1.111e-007  1.027e-007    -6.954    -6.989    -0.034     (0)  
-   OH-            1.063e-007  9.713e-008    -6.973    -7.013    -0.039     (0)  
-   H2O            5.556e+001  9.980e-001     1.745    -0.001     0.000     18.07
-C(-4)        0.000e+000
-   CH4            0.000e+000  0.000e+000  -124.254  -124.253     0.001     (0)  
-C(4)         5.840e-003
-   HCO3-          4.704e-003  4.303e-003    -2.328    -2.366    -0.039     (0)  
-   CO2            9.958e-004  9.975e-004    -3.002    -3.001     0.001     (0)  
-   CaHCO3+        9.932e-005  9.111e-005    -4.003    -4.040    -0.037     (0)  
-   HCO[18O]O-     9.384e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   HCO2[18O]-     9.384e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   HC[18O]O2-     9.384e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   CaCO3          5.461e-006  5.470e-006    -5.263    -5.262     0.001     (0)  
-   CO[18O]        4.141e-006  4.148e-006    -5.383    -5.382     0.001     (0)  
-   CO3-2          2.801e-006  1.962e-006    -5.553    -5.707    -0.155     (0)  
-   CaHCO2[18O]+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaCO2[18O]     3.268e-008  3.274e-008    -7.486    -7.485     0.001     (0)  
-   HC[18O]O[18O]-  1.872e-008  1.713e-008    -7.728    -7.766    -0.039     (0)  
-   HCO[18O]2-     1.872e-008  1.713e-008    -7.728    -7.766    -0.039     (0)  
-   HC[18O]2O-     1.872e-008  1.713e-008    -7.728    -7.766    -0.039     (0)  
-   CO2[18O]-2     1.677e-008  1.175e-008    -7.776    -7.930    -0.155     (0)  
-Ca           2.451e-003
-   Ca+2           2.345e-003  1.659e-003    -2.630    -2.780    -0.150     (0)  
-   CaHCO3+        9.932e-005  9.111e-005    -4.003    -4.040    -0.037     (0)  
-   CaCO3          5.461e-006  5.470e-006    -5.263    -5.262     0.001     (0)  
-   CaH[13C]O3+    1.108e-006  1.016e-006    -5.956    -5.993    -0.037     (0)  
-   CaHCO2[18O]+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   Ca[13C]O3      6.081e-008  6.091e-008    -7.216    -7.215     0.001     (0)  
-   CaCO2[18O]     3.268e-008  3.274e-008    -7.486    -7.485     0.001     (0)  
-H(0)         5.487e-040
-   H2             2.743e-040  2.748e-040   -39.562   -39.561     0.001     (0)  
-O(0)         1.102e-013
-   O2             5.489e-014  5.498e-014   -13.261   -13.260     0.001     (0)  
-   O[18O]         2.190e-016  2.194e-016   -15.659   -15.659     0.001     (0)  
-[13C](-4)    0.000e+000
-   [13C]H4        0.000e+000  0.000e+000  -126.210  -126.209     0.001     (0)  
-[13C](4)     6.503e-005
-   H[13C]O3-      5.245e-005  4.799e-005    -4.280    -4.319    -0.039     (0)  
-   [13C]O2        1.101e-005  1.103e-005    -4.958    -4.958     0.001     (0)  
-   CaH[13C]O3+    1.108e-006  1.016e-006    -5.956    -5.993    -0.037     (0)  
-   H[13C]O[18O]O-  1.047e-007  9.575e-008    -6.980    -7.019    -0.039     (0)  
-   H[13C]O2[18O]-  1.047e-007  9.575e-008    -6.980    -7.019    -0.039     (0)  
-   H[13C][18O]O2-  1.047e-007  9.575e-008    -6.980    -7.019    -0.039     (0)  
-   Ca[13C]O3      6.081e-008  6.091e-008    -7.216    -7.215     0.001     (0)  
-   [13C]O[18O]    4.578e-008  4.586e-008    -7.339    -7.339     0.001     (0)  
-   [13C]O3-2      3.119e-008  2.185e-008    -7.506    -7.660    -0.155     (0)  
-   CaH[13C]O2[18O]+  2.210e-009  2.027e-009    -8.656    -8.693    -0.037     (0)  
-   CaH[13C]O[18O]O+  2.210e-009  2.027e-009    -8.656    -8.693    -0.037     (0)  
-   CaH[13C][18O]O2+  2.210e-009  2.027e-009    -8.656    -8.693    -0.037     (0)  
-   Ca[13C]O2[18O]  3.640e-010  3.646e-010    -9.439    -9.438     0.001     (0)  
-   H[13C][18O]O[18O]-  2.088e-010  1.910e-010    -9.680    -9.719    -0.039     (0)  
-   H[13C][18O]2O-  2.088e-010  1.910e-010    -9.680    -9.719    -0.039     (0)  
-   H[13C]O[18O]2-  2.088e-010  1.910e-010    -9.680    -9.719    -0.039     (0)  
-   [13C]O2[18O]-2  1.867e-010  1.308e-010    -9.729    -9.883    -0.155     (0)  
-[14C](-4)    0.000e+000
-   [14C]H4        0.000e+000  0.000e+000  -137.099  -137.098     0.001     (0)  
-[14C](4)     8.462e-016
-   H[14C]O3-      6.836e-016  6.254e-016   -15.165   -15.204    -0.039     (0)  
-   [14C]O2        1.422e-016  1.425e-016   -15.847   -15.846     0.001     (0)  
-   CaH[14C]O3+    1.444e-017  1.324e-017   -16.841   -16.878    -0.037     (0)  
-   H[14C][18O]O2-  1.364e-018  1.248e-018   -17.865   -17.904    -0.039     (0)  
-   H[14C]O[18O]O-  1.364e-018  1.248e-018   -17.865   -17.904    -0.039     (0)  
-   H[14C]O2[18O]-  1.364e-018  1.248e-018   -17.865   -17.904    -0.039     (0)  
-   Ca[14C]O3      7.913e-019  7.926e-019   -18.102   -18.101     0.001     (0)  
-   [14C]O[18O]    5.915e-019  5.925e-019   -18.228   -18.227     0.001     (0)  
-   [14C]O3-2      4.059e-019  2.844e-019   -18.392   -18.546    -0.155     (0)  
-   CaH[14C]O2[18O]+  2.880e-020  2.642e-020   -19.541   -19.578    -0.037     (0)  
-   CaH[14C][18O]O2+  2.880e-020  2.642e-020   -19.541   -19.578    -0.037     (0)  
-   CaH[14C]O[18O]O+  2.880e-020  2.642e-020   -19.541   -19.578    -0.037     (0)  
-   Ca[14C]O2[18O]  4.737e-021  4.744e-021   -20.325   -20.324     0.001     (0)  
-   H[14C][18O]2O-  2.721e-021  2.490e-021   -20.565   -20.604    -0.039     (0)  
-   H[14C][18O]O[18O]-  2.721e-021  2.490e-021   -20.565   -20.604    -0.039     (0)  
-   H[14C]O[18O]2-  2.721e-021  2.490e-021   -20.565   -20.604    -0.039     (0)  
-   [14C]O2[18O]-2  2.430e-021  1.702e-021   -20.614   -20.769    -0.155     (0)  
-[18O](-2)    1.109e-001
-   H2[18O]        1.108e-001  1.991e-003    -0.955    -2.701    -1.746     (0)  
-   HCO2[18O]-     9.384e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   HC[18O]O2-     9.384e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-     9.384e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   CO[18O]        4.141e-006  4.148e-006    -5.383    -5.382     0.001     (0)  
-   CaHCO2[18O]+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-[18O](0)     2.195e-016
-   O[18O]         2.190e-016  2.194e-016   -15.659   -15.659     0.001     (0)  
-   [18O]2         2.185e-019  2.189e-019   -18.661   -18.660     0.001     (0)  
-
-------------------------------Saturation indices-------------------------------
-
-	Phase               SI   log IAP   log K(298 K,   1 atm)
-
-	[13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
-	[13C]H4(g)     -123.35   -126.21   -2.86  [13C]H4
-	[13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
-	[13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
-	[14C][18O]2(g)  -19.74    -21.25   -1.50  [14C][18O]2
-	[14C]H4(g)     -134.24   -137.10   -2.86  [14C]H4
-	[14C]O2(g)      -14.38    -15.85   -1.47  [14C]O2
-	[14C]O[18O](g)  -16.76    -18.55   -1.79  [14C]O[18O]
-	[18O]2(g)       -16.37    -18.66   -2.29  [18O]2
-	C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
-	Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
-	Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
-	Ca[13C]O3(s)     -1.96      6.24    8.20  Ca[13C]O3
-	Ca[13C]O[18O]2(s)  -6.86      0.84    7.69  Ca[13C]O[18O]2
-	Ca[14C][18O]3(s) -20.91    -12.75    8.15  Ca[14C][18O]3
-	Ca[14C]O2[18O](s) -15.05     -7.35    7.70  Ca[14C]O2[18O]
-	Ca[14C]O3(s)    -12.84     -4.65    8.19  Ca[14C]O3
-	Ca[14C]O[18O]2(s) -17.74    -10.05    7.69  Ca[14C]O[18O]2
-	CaC[18O]3(s)     -8.07      0.09    8.16  CaC[18O]3
-	CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
-	CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
-	Calcite          -0.01     -8.49   -8.48  CaCO3
-	CH4(g)         -121.39   -124.25   -2.86  CH4
-	CO2(g)           -1.53     -3.00   -1.47  CO2
-	CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-	H2(g)           -36.41    -39.56   -3.15  H2
-	H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
-	H2O(g)           -1.51     -0.00    1.51  H2O
-	O2(g)           -10.37    -13.26   -2.89  O2
-	O[18O](g)       -13.07    -15.96   -2.89  O[18O]
-
-
-------------------
-End of simulation.
-------------------
-
--------------------------------------
-Reading input data for simulation 32.
--------------------------------------
-
-	USE solution 1	
-	USE solid_solution 1	
-	USE reaction 1	
-	SAVE solution 1	        
-	END	
------------------------------------------
-Beginning of batch-reaction calculations.
------------------------------------------
-
-Reaction step 1.
-
-Using solution 1.	Solution after simulation 31.
-Using solid solution assemblage 1.	With [14C]
-Using reaction 1.	
-
-Reaction 1.	
-
-	 5.000e-004 moles of the following reaction have been added:
-
-	                 Relative
-	Reactant            moles
-
-	CaCO2[18O](s)        0.00608
-	CaCO[18O]2(s)        0.00001
-	CaC[18O]3(s)         0.00000
-	Ca[13C]O2[18O](s)      0.00007
-	Ca[13C]O3(s)         0.01101
-	Ca[13C]O[18O]2(s)      0.00000
-	Ca[13C][18O]3(s)      0.00000
-	Calcite              0.98283
-
-	                 Relative
-	Element             moles
-	C                    0.98893
-	Ca                   1.00000
-	O                    2.99384
-	[13C]                0.01108
-	[18O]                0.00618
-
-----------------------------------User print-----------------------------------
-
-Calcite added:   1.2500e-002 
-
---------------------------------Solid solutions--------------------------------
-
-
-Solid solution                Component        Moles  Delta moles   Mole fract
-
-Calcite                                    5.00e-004
-                                Calcite    4.91e-004    4.91e-004    9.83e-001
-                          CaCO2[18O](s)    3.03e-006    3.03e-006    6.05e-003
-                          CaCO[18O]2(s)    6.21e-009    6.21e-009    1.24e-005
-                           CaC[18O]3(s)    4.25e-012    4.25e-012    8.50e-009
-                           Ca[13C]O3(s)    5.49e-006    5.49e-006    1.10e-002
-                      Ca[13C]O2[18O](s)    3.38e-008    3.38e-008    6.76e-005
-                      Ca[13C]O[18O]2(s)    6.94e-011    6.94e-011    1.39e-007
-                       Ca[13C][18O]3(s)    4.75e-014    4.75e-014    9.50e-011
-                           Ca[14C]O3(s)    6.61e-017    6.61e-017    1.32e-013
-                      Ca[14C]O2[18O](s)    4.07e-019    4.07e-019    8.14e-016
-                      Ca[14C]O[18O]2(s)    8.35e-022    8.35e-022    1.67e-018
-                       Ca[14C][18O]3(s)    5.71e-025    5.70e-025    1.14e-021
-
---------------------------------Isotope Ratios---------------------------------
-
-            Isotope Ratio	       Ratio	    Input Units
-
-     R(18O)              	1.99519e-003	        -4.9927  permil    
-     R(13C)              	1.11380e-002	         -3.777  permil    
-     R(14C)              	1.33492e-013	         11.352  pmc       
-     R(18O) H2O(l)       	1.99519e-003	        -4.9943  permil    
-     R(18O) OH-          	1.92122e-003	        -41.881  permil    
-     R(18O) H3O+         	2.04132e-003	         18.014  permil    
-     R(18O) O2(aq)       	1.99519e-003	        -4.9943  permil    
-     R(13C) CO2(aq)      	1.10583e-002	        -10.907  permil    
-     R(14C) CO2(aq)      	1.31587e-013	          11.19  pmc       
-     R(18O) CO2(aq)      	2.07915e-003	          36.88  permil    
-     R(18O) HCO3-        	1.99519e-003	        -4.9943  permil    
-     R(13C) HCO3-        	1.11545e-002	        -2.3016  permil    
-     R(14C) HCO3-        	1.33887e-013	         11.386  pmc       
-     R(18O) CO3-2        	1.99519e-003	        -4.9943  permil    
-     R(13C) CO3-2        	1.11385e-002	        -3.7334  permil    
-     R(14C) CO3-2        	1.33503e-013	         11.353  pmc       
-     R(18O) Calcite      	2.05263e-003	         23.652  permil    
-     R(13C) Calcite      	1.11766e-002	        -0.3255  permil    
-     R(14C) Calcite      	1.34417e-013	         11.431  pmc       
-
---------------------------------Isotope Alphas---------------------------------
-
-                                                              1000ln(Alpha)
-                                                         ----------------------
-     Isotope Ratio                   Solution alpha      Solution        25.0 C
-
-Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
-Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
-Alpha 18O O2(aq)/H2O(l)                           1  -2.2401e-009             0
-Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1  -6.7724e-012             0
-Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
-Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1  -1.4952e-009             0
-Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
-Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
-Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
-Alpha 13C Calcite/CO2(aq)                    1.0107        10.641        10.641
-Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	C                5.840e-003  5.823e-003
-	Ca               2.451e-003  2.444e-003
-	[13C]            6.505e-005  6.486e-005
-	[14C]            7.796e-016  7.773e-016
-	[18O]            1.109e-001  1.106e-001
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   6.989      Charge balance
-                                       pe  =  11.208      Adjusted to redox equilibrium
-                        Activity of water  =   0.998
-                           Ionic strength  =  7.138e-003
-                       Mass of water (kg)  =  9.971e-001
-                 Total alkalinity (eq/kg)  =  4.902e-003
-                       Total CO2 (mol/kg)  =  5.840e-003
-                      Temperature (deg C)  =  25.00
-                  Electrical balance (eq)  = -3.047e-015
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  33
-                                  Total H  = 1.110126e+002
-                                  Total O  = 5.540996e+001
-
-----------------------------Distribution of species----------------------------
-
-                                               Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
-
-   H3O+           1.111e-007  1.027e-007    -6.954    -6.989    -0.034     (0)  
-   OH-            1.063e-007  9.713e-008    -6.973    -7.013    -0.039     (0)  
-   H2O            5.556e+001  9.980e-001     1.745    -0.001     0.000     18.07
-C(-4)        0.000e+000
-   CH4            0.000e+000  0.000e+000  -124.173  -124.172     0.001     (0)  
-C(4)         5.840e-003
-   HCO3-          4.704e-003  4.303e-003    -2.328    -2.366    -0.039     (0)  
-   CO2            9.958e-004  9.974e-004    -3.002    -3.001     0.001     (0)  
-   CaHCO3+        9.932e-005  9.111e-005    -4.003    -4.040    -0.037     (0)  
-   HCO2[18O]-     9.384e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   HC[18O]O2-     9.384e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-     9.384e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   CaCO3          5.461e-006  5.470e-006    -5.263    -5.262     0.001     (0)  
-   CO[18O]        4.141e-006  4.148e-006    -5.383    -5.382     0.001     (0)  
-   CO3-2          2.801e-006  1.962e-006    -5.553    -5.707    -0.155     (0)  
-   CaHCO2[18O]+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaCO2[18O]     3.268e-008  3.274e-008    -7.486    -7.485     0.001     (0)  
-   HC[18O]O[18O]-  1.872e-008  1.713e-008    -7.728    -7.766    -0.039     (0)  
-   HCO[18O]2-     1.872e-008  1.713e-008    -7.728    -7.766    -0.039     (0)  
-   HC[18O]2O-     1.872e-008  1.713e-008    -7.728    -7.766    -0.039     (0)  
-   CO2[18O]-2     1.677e-008  1.175e-008    -7.776    -7.930    -0.155     (0)  
-Ca           2.451e-003
-   Ca+2           2.345e-003  1.659e-003    -2.630    -2.780    -0.150     (0)  
-   CaHCO3+        9.932e-005  9.111e-005    -4.003    -4.040    -0.037     (0)  
-   CaCO3          5.461e-006  5.470e-006    -5.263    -5.262     0.001     (0)  
-   CaH[13C]O3+    1.108e-006  1.016e-006    -5.955    -5.993    -0.037     (0)  
-   CaHCO2[18O]+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   Ca[13C]O3      6.082e-008  6.092e-008    -7.216    -7.215     0.001     (0)  
-   CaCO2[18O]     3.268e-008  3.274e-008    -7.486    -7.485     0.001     (0)  
-H(0)         5.748e-040
-   H2             2.874e-040  2.879e-040   -39.542   -39.541     0.001     (0)  
-O(0)         1.004e-013
-   O2             5.002e-014  5.010e-014   -13.301   -13.300     0.001     (0)  
-   O[18O]         1.996e-016  1.999e-016   -15.700   -15.699     0.001     (0)  
-[13C](-4)    0.000e+000
-   [13C]H4        0.000e+000  0.000e+000  -126.129  -126.129     0.001     (0)  
-[13C](4)     6.505e-005
-   H[13C]O3-      5.247e-005  4.800e-005    -4.280    -4.319    -0.039     (0)  
-   [13C]O2        1.101e-005  1.103e-005    -4.958    -4.957     0.001     (0)  
-   CaH[13C]O3+    1.108e-006  1.016e-006    -5.955    -5.993    -0.037     (0)  
-   H[13C]O2[18O]-  1.047e-007  9.577e-008    -6.980    -7.019    -0.039     (0)  
-   H[13C][18O]O2-  1.047e-007  9.577e-008    -6.980    -7.019    -0.039     (0)  
-   H[13C]O[18O]O-  1.047e-007  9.577e-008    -6.980    -7.019    -0.039     (0)  
-   Ca[13C]O3      6.082e-008  6.092e-008    -7.216    -7.215     0.001     (0)  
-   [13C]O[18O]    4.579e-008  4.587e-008    -7.339    -7.339     0.001     (0)  
-   [13C]O3-2      3.120e-008  2.186e-008    -7.506    -7.660    -0.155     (0)  
-   CaH[13C]O[18O]O+  2.210e-009  2.028e-009    -8.656    -8.693    -0.037     (0)  
-   CaH[13C][18O]O2+  2.210e-009  2.028e-009    -8.656    -8.693    -0.037     (0)  
-   CaH[13C]O2[18O]+  2.210e-009  2.028e-009    -8.656    -8.693    -0.037     (0)  
-   Ca[13C]O2[18O]  3.641e-010  3.647e-010    -9.439    -9.438     0.001     (0)  
-   H[13C][18O]O[18O]-  2.089e-010  1.911e-010    -9.680    -9.719    -0.039     (0)  
-   H[13C][18O]2O-  2.089e-010  1.911e-010    -9.680    -9.719    -0.039     (0)  
-   H[13C]O[18O]2-  2.089e-010  1.911e-010    -9.680    -9.719    -0.039     (0)  
-   [13C]O2[18O]-2  1.868e-010  1.308e-010    -9.729    -9.883    -0.155     (0)  
-[14C](-4)    0.000e+000
-   [14C]H4        0.000e+000  0.000e+000  -137.054  -137.053     0.001     (0)  
-[14C](4)     7.796e-016
-   H[14C]O3-      6.297e-016  5.761e-016   -15.201   -15.239    -0.039     (0)  
-   [14C]O2        1.310e-016  1.313e-016   -15.883   -15.882     0.001     (0)  
-   CaH[14C]O3+    1.330e-017  1.220e-017   -16.876   -16.914    -0.037     (0)  
-   H[14C][18O]O2-  1.256e-018  1.149e-018   -17.901   -17.939    -0.039     (0)  
-   H[14C]O[18O]O-  1.256e-018  1.149e-018   -17.901   -17.939    -0.039     (0)  
-   H[14C]O2[18O]-  1.256e-018  1.149e-018   -17.901   -17.939    -0.039     (0)  
-   Ca[14C]O3      7.290e-019  7.302e-019   -18.137   -18.137     0.001     (0)  
-   [14C]O[18O]    5.449e-019  5.458e-019   -18.264   -18.263     0.001     (0)  
-   [14C]O3-2      3.740e-019  2.620e-019   -18.427   -18.582    -0.155     (0)  
-   CaH[14C]O2[18O]+  2.653e-020  2.434e-020   -19.576   -19.614    -0.037     (0)  
-   CaH[14C][18O]O2+  2.653e-020  2.434e-020   -19.576   -19.614    -0.037     (0)  
-   CaH[14C]O[18O]O+  2.653e-020  2.434e-020   -19.576   -19.614    -0.037     (0)  
-   Ca[14C]O2[18O]  4.364e-021  4.371e-021   -20.360   -20.359     0.001     (0)  
-   H[14C][18O]O[18O]-  2.507e-021  2.293e-021   -20.601   -20.640    -0.039     (0)  
-   H[14C]O[18O]2-  2.507e-021  2.293e-021   -20.601   -20.640    -0.039     (0)  
-   H[14C][18O]2O-  2.507e-021  2.293e-021   -20.601   -20.640    -0.039     (0)  
-   [14C]O2[18O]-2  2.238e-021  1.568e-021   -20.650   -20.805    -0.155     (0)  
-[18O](-2)    1.109e-001
-   H2[18O]        1.108e-001  1.991e-003    -0.955    -2.701    -1.746     (0)  
-   HCO2[18O]-     9.384e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   HC[18O]O2-     9.384e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-     9.384e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   CO[18O]        4.141e-006  4.148e-006    -5.383    -5.382     0.001     (0)  
-   CaHCO2[18O]+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-[18O](0)     2.000e-016
-   O[18O]         1.996e-016  1.999e-016   -15.700   -15.699     0.001     (0)  
-   [18O]2         1.991e-019  1.994e-019   -18.701   -18.700     0.001     (0)  
-
-------------------------------Saturation indices-------------------------------
-
-	Phase               SI   log IAP   log K(298 K,   1 atm)
-
-	[13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
-	[13C]H4(g)     -123.27   -126.13   -2.86  [13C]H4
-	[13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
-	[13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
-	[14C][18O]2(g)  -19.78    -21.28   -1.50  [14C][18O]2
-	[14C]H4(g)     -134.19   -137.05   -2.86  [14C]H4
-	[14C]O2(g)      -14.41    -15.88   -1.47  [14C]O2
-	[14C]O[18O](g)  -16.79    -18.58   -1.79  [14C]O[18O]
-	[18O]2(g)       -16.41    -18.70   -2.29  [18O]2
-	C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
-	Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
-	Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
-	Ca[13C]O3(s)     -1.96      6.24    8.20  Ca[13C]O3
-	Ca[13C]O[18O]2(s)  -6.86      0.84    7.69  Ca[13C]O[18O]2
-	Ca[14C][18O]3(s) -20.94    -12.79    8.15  Ca[14C][18O]3
-	Ca[14C]O2[18O](s) -15.09     -7.39    7.70  Ca[14C]O2[18O]
-	Ca[14C]O3(s)    -12.88     -4.69    8.19  Ca[14C]O3
-	Ca[14C]O[18O]2(s) -17.78    -10.09    7.69  Ca[14C]O[18O]2
-	CaC[18O]3(s)     -8.07      0.09    8.16  CaC[18O]3
-	CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
-	CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
-	Calcite          -0.01     -8.49   -8.48  CaCO3
-	CH4(g)         -121.31   -124.17   -2.86  CH4
-	CO2(g)           -1.53     -3.00   -1.47  CO2
-	CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-	H2(g)           -36.39    -39.54   -3.15  H2
-	H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
-	H2O(g)           -1.51     -0.00    1.51  H2O
-	O2(g)           -10.41    -13.30   -2.89  O2
-	O[18O](g)       -13.11    -16.00   -2.89  O[18O]
-
-
-------------------
-End of simulation.
-------------------
-
--------------------------------------
-Reading input data for simulation 33.
--------------------------------------
-
-	USE solution 1	
-	USE solid_solution 1	
-	USE reaction 1	
-	SAVE solution 1	        
-	END	
------------------------------------------
-Beginning of batch-reaction calculations.
------------------------------------------
-
-Reaction step 1.
-
-Using solution 1.	Solution after simulation 32.
-Using solid solution assemblage 1.	With [14C]
-Using reaction 1.	
-
-Reaction 1.	
-
-	 5.000e-004 moles of the following reaction have been added:
-
-	                 Relative
-	Reactant            moles
-
-	CaCO2[18O](s)        0.00608
-	CaCO[18O]2(s)        0.00001
-	CaC[18O]3(s)         0.00000
-	Ca[13C]O2[18O](s)      0.00007
-	Ca[13C]O3(s)         0.01101
-	Ca[13C]O[18O]2(s)      0.00000
-	Ca[13C][18O]3(s)      0.00000
-	Calcite              0.98283
-
-	                 Relative
-	Element             moles
-	C                    0.98893
-	Ca                   1.00000
-	O                    2.99384
-	[13C]                0.01108
-	[18O]                0.00618
-
-----------------------------------User print-----------------------------------
-
-Calcite added:   1.3000e-002 
-
---------------------------------Solid solutions--------------------------------
-
-
-Solid solution                Component        Moles  Delta moles   Mole fract
-
-Calcite                                    5.00e-004
-                                Calcite    4.91e-004    4.91e-004    9.83e-001
-                          CaCO2[18O](s)    3.03e-006    3.03e-006    6.05e-003
-                          CaCO[18O]2(s)    6.21e-009    6.21e-009    1.24e-005
-                           CaC[18O]3(s)    4.25e-012    4.25e-012    8.50e-009
-                           Ca[13C]O3(s)    5.49e-006    5.49e-006    1.10e-002
-                      Ca[13C]O2[18O](s)    3.38e-008    3.38e-008    6.77e-005
-                      Ca[13C]O[18O]2(s)    6.94e-011    6.94e-011    1.39e-007
-                       Ca[13C][18O]3(s)    4.75e-014    4.75e-014    9.50e-011
-                           Ca[14C]O3(s)    6.09e-017    6.09e-017    1.22e-013
-                      Ca[14C]O2[18O](s)    3.75e-019    3.75e-019    7.49e-016
-                      Ca[14C]O[18O]2(s)    7.69e-022    7.69e-022    1.54e-018
-                       Ca[14C][18O]3(s)    5.26e-025    5.25e-025    1.05e-021
-
---------------------------------Isotope Ratios---------------------------------
-
-            Isotope Ratio	       Ratio	    Input Units
-
-     R(18O)              	1.99519e-003	        -4.9926  permil    
-     R(13C)              	1.11401e-002	        -3.5895  permil    
-     R(14C)              	1.22977e-013	         10.458  pmc       
-     R(18O) H2O(l)       	1.99519e-003	        -4.9941  permil    
-     R(18O) OH-          	1.92122e-003	        -41.881  permil    
-     R(18O) H3O+         	2.04132e-003	         18.014  permil    
-     R(18O) O2(aq)       	1.99519e-003	        -4.9941  permil    
-     R(13C) CO2(aq)      	1.10603e-002	         -10.72  permil    
-     R(14C) CO2(aq)      	1.21222e-013	         10.309  pmc       
-     R(18O) CO2(aq)      	2.07915e-003	          36.88  permil    
-     R(18O) HCO3-        	1.99519e-003	        -4.9941  permil    
-     R(13C) HCO3-        	1.11566e-002	        -2.1137  permil    
-     R(14C) HCO3-        	1.23340e-013	         10.489  pmc       
-     R(18O) CO3-2        	1.99519e-003	        -4.9941  permil    
-     R(13C) CO3-2        	1.11406e-002	        -3.5458  permil    
-     R(14C) CO3-2        	1.22986e-013	         10.459  pmc       
-     R(18O) Calcite      	2.05263e-003	         23.652  permil    
-     R(13C) Calcite      	1.11787e-002	       -0.13726  permil    
-     R(14C) Calcite      	1.23829e-013	         10.531  pmc       
-
---------------------------------Isotope Alphas---------------------------------
-
-                                                              1000ln(Alpha)
-                                                         ----------------------
-     Isotope Ratio                   Solution alpha      Solution        25.0 C
-
-Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
-Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
-Alpha 18O O2(aq)/H2O(l)                           1  -2.2378e-009             0
-Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1  -3.6637e-012             0
-Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
-Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1  -1.6852e-009             0
-Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
-Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
-Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
-Alpha 13C Calcite/CO2(aq)                    1.0107        10.641        10.641
-Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	C                5.840e-003  5.823e-003
-	Ca               2.451e-003  2.444e-003
-	[13C]            6.506e-005  6.487e-005
-	[14C]            7.182e-016  7.161e-016
-	[18O]            1.109e-001  1.106e-001
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   6.989      Charge balance
-                                       pe  =  11.208      Adjusted to redox equilibrium
-                        Activity of water  =   0.998
-                           Ionic strength  =  7.138e-003
-                       Mass of water (kg)  =  9.971e-001
-                 Total alkalinity (eq/kg)  =  4.902e-003
-                       Total CO2 (mol/kg)  =  5.840e-003
-                      Temperature (deg C)  =  25.00
-                  Electrical balance (eq)  = -3.051e-015
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  28
-                                  Total H  = 1.110126e+002
-                                  Total O  = 5.540996e+001
-
-----------------------------Distribution of species----------------------------
-
-                                               Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
-
-   H3O+           1.111e-007  1.027e-007    -6.954    -6.989    -0.034     (0)  
-   OH-            1.063e-007  9.713e-008    -6.973    -7.013    -0.039     (0)  
-   H2O            5.556e+001  9.980e-001     1.745    -0.001     0.000     18.07
-C(-4)        0.000e+000
-   CH4            0.000e+000  0.000e+000  -124.176  -124.175     0.001     (0)  
-C(4)         5.840e-003
-   HCO3-          4.704e-003  4.303e-003    -2.328    -2.366    -0.039     (0)  
-   CO2            9.958e-004  9.974e-004    -3.002    -3.001     0.001     (0)  
-   CaHCO3+        9.932e-005  9.111e-005    -4.003    -4.040    -0.037     (0)  
-   HC[18O]O2-     9.384e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-     9.384e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   HCO2[18O]-     9.384e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   CaCO3          5.461e-006  5.470e-006    -5.263    -5.262     0.001     (0)  
-   CO[18O]        4.141e-006  4.148e-006    -5.383    -5.382     0.001     (0)  
-   CO3-2          2.801e-006  1.962e-006    -5.553    -5.707    -0.155     (0)  
-   CaHCO2[18O]+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaCO2[18O]     3.268e-008  3.274e-008    -7.486    -7.485     0.001     (0)  
-   HC[18O]O[18O]-  1.872e-008  1.713e-008    -7.728    -7.766    -0.039     (0)  
-   HCO[18O]2-     1.872e-008  1.713e-008    -7.728    -7.766    -0.039     (0)  
-   HC[18O]2O-     1.872e-008  1.713e-008    -7.728    -7.766    -0.039     (0)  
-   CO2[18O]-2     1.677e-008  1.175e-008    -7.776    -7.930    -0.155     (0)  
-Ca           2.451e-003
-   Ca+2           2.345e-003  1.659e-003    -2.630    -2.780    -0.150     (0)  
-   CaHCO3+        9.932e-005  9.111e-005    -4.003    -4.040    -0.037     (0)  
-   CaCO3          5.461e-006  5.470e-006    -5.263    -5.262     0.001     (0)  
-   CaH[13C]O3+    1.108e-006  1.017e-006    -5.955    -5.993    -0.037     (0)  
-   CaHCO2[18O]+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   Ca[13C]O3      6.083e-008  6.093e-008    -7.216    -7.215     0.001     (0)  
-   CaCO2[18O]     3.268e-008  3.274e-008    -7.486    -7.485     0.001     (0)  
-H(0)         5.740e-040
-   H2             2.870e-040  2.874e-040   -39.542   -39.541     0.001     (0)  
-O(0)         1.007e-013
-   O2             5.017e-014  5.025e-014   -13.300   -13.299     0.001     (0)  
-   O[18O]         2.002e-016  2.005e-016   -15.699   -15.698     0.001     (0)  
-[13C](-4)    0.000e+000
-   [13C]H4        0.000e+000  0.000e+000  -126.132  -126.131     0.001     (0)  
-[13C](4)     6.506e-005
-   H[13C]O3-      5.248e-005  4.801e-005    -4.280    -4.319    -0.039     (0)  
-   [13C]O2        1.101e-005  1.103e-005    -4.958    -4.957     0.001     (0)  
-   CaH[13C]O3+    1.108e-006  1.017e-006    -5.955    -5.993    -0.037     (0)  
-   H[13C][18O]O2-  1.047e-007  9.578e-008    -6.980    -7.019    -0.039     (0)  
-   H[13C]O[18O]O-  1.047e-007  9.578e-008    -6.980    -7.019    -0.039     (0)  
-   H[13C]O2[18O]-  1.047e-007  9.578e-008    -6.980    -7.019    -0.039     (0)  
-   Ca[13C]O3      6.083e-008  6.093e-008    -7.216    -7.215     0.001     (0)  
-   [13C]O[18O]    4.580e-008  4.587e-008    -7.339    -7.338     0.001     (0)  
-   [13C]O3-2      3.121e-008  2.186e-008    -7.506    -7.660    -0.155     (0)  
-   CaH[13C][18O]O2+  2.211e-009  2.028e-009    -8.655    -8.693    -0.037     (0)  
-   CaH[13C]O2[18O]+  2.211e-009  2.028e-009    -8.655    -8.693    -0.037     (0)  
-   CaH[13C]O[18O]O+  2.211e-009  2.028e-009    -8.655    -8.693    -0.037     (0)  
-   Ca[13C]O2[18O]  3.641e-010  3.647e-010    -9.439    -9.438     0.001     (0)  
-   H[13C][18O]O[18O]-  2.089e-010  1.911e-010    -9.680    -9.719    -0.039     (0)  
-   H[13C][18O]2O-  2.089e-010  1.911e-010    -9.680    -9.719    -0.039     (0)  
-   H[13C]O[18O]2-  2.089e-010  1.911e-010    -9.680    -9.719    -0.039     (0)  
-   [13C]O2[18O]-2  1.868e-010  1.309e-010    -9.729    -9.883    -0.155     (0)  
-[14C](-4)    0.000e+000
-   [14C]H4        0.000e+000  0.000e+000  -137.092  -137.091     0.001     (0)  
-[14C](4)     7.182e-016
-   H[14C]O3-      5.801e-016  5.307e-016   -15.236   -15.275    -0.039     (0)  
-   [14C]O2        1.207e-016  1.209e-016   -15.918   -15.918     0.001     (0)  
-   CaH[14C]O3+    1.225e-017  1.124e-017   -16.912   -16.949    -0.037     (0)  
-   H[14C][18O]O2-  1.157e-018  1.059e-018   -17.936   -17.975    -0.039     (0)  
-   H[14C]O[18O]O-  1.157e-018  1.059e-018   -17.936   -17.975    -0.039     (0)  
-   H[14C]O2[18O]-  1.157e-018  1.059e-018   -17.936   -17.975    -0.039     (0)  
-   Ca[14C]O3      6.716e-019  6.727e-019   -18.173   -18.172     0.001     (0)  
-   [14C]O[18O]    5.020e-019  5.028e-019   -18.299   -18.299     0.001     (0)  
-   [14C]O3-2      3.445e-019  2.413e-019   -18.463   -18.617    -0.155     (0)  
-   CaH[14C]O2[18O]+  2.444e-020  2.242e-020   -19.612   -19.649    -0.037     (0)  
-   CaH[14C][18O]O2+  2.444e-020  2.242e-020   -19.612   -19.649    -0.037     (0)  
-   CaH[14C]O[18O]O+  2.444e-020  2.242e-020   -19.612   -19.649    -0.037     (0)  
-   Ca[14C]O2[18O]  4.020e-021  4.026e-021   -20.396   -20.395     0.001     (0)  
-   H[14C]O[18O]2-  2.309e-021  2.113e-021   -20.637   -20.675    -0.039     (0)  
-   H[14C][18O]2O-  2.309e-021  2.113e-021   -20.637   -20.675    -0.039     (0)  
-   H[14C][18O]O[18O]-  2.309e-021  2.113e-021   -20.637   -20.675    -0.039     (0)  
-   [14C]O2[18O]-2  2.062e-021  1.445e-021   -20.686   -20.840    -0.155     (0)  
-[18O](-2)    1.109e-001
-   H2[18O]        1.108e-001  1.991e-003    -0.955    -2.701    -1.746     (0)  
-   HCO2[18O]-     9.384e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   HC[18O]O2-     9.384e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-     9.384e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   CO[18O]        4.141e-006  4.148e-006    -5.383    -5.382     0.001     (0)  
-   CaHCO2[18O]+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-[18O](0)     2.006e-016
-   O[18O]         2.002e-016  2.005e-016   -15.699   -15.698     0.001     (0)  
-   [18O]2         1.997e-019  2.000e-019   -18.700   -18.699     0.001     (0)  
-
-------------------------------Saturation indices-------------------------------
-
-	Phase               SI   log IAP   log K(298 K,   1 atm)
-
-	[13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
-	[13C]H4(g)     -123.27   -126.13   -2.86  [13C]H4
-	[13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
-	[13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
-	[14C][18O]2(g)  -19.81    -21.32   -1.50  [14C][18O]2
-	[14C]H4(g)     -134.23   -137.09   -2.86  [14C]H4
-	[14C]O2(g)      -14.45    -15.92   -1.47  [14C]O2
-	[14C]O[18O](g)  -16.83    -18.62   -1.79  [14C]O[18O]
-	[18O]2(g)       -16.41    -18.70   -2.29  [18O]2
-	C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
-	Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
-	Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
-	Ca[13C]O3(s)     -1.96      6.24    8.20  Ca[13C]O3
-	Ca[13C]O[18O]2(s)  -6.86      0.84    7.69  Ca[13C]O[18O]2
-	Ca[14C][18O]3(s) -20.98    -12.82    8.15  Ca[14C][18O]3
-	Ca[14C]O2[18O](s) -15.13     -7.42    7.70  Ca[14C]O2[18O]
-	Ca[14C]O3(s)    -12.91     -4.72    8.19  Ca[14C]O3
-	Ca[14C]O[18O]2(s) -17.81    -10.12    7.69  Ca[14C]O[18O]2
-	CaC[18O]3(s)     -8.07      0.09    8.16  CaC[18O]3
-	CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
-	CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
-	Calcite          -0.01     -8.49   -8.48  CaCO3
-	CH4(g)         -121.31   -124.17   -2.86  CH4
-	CO2(g)           -1.53     -3.00   -1.47  CO2
-	CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-	H2(g)           -36.39    -39.54   -3.15  H2
-	H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
-	H2O(g)           -1.51     -0.00    1.51  H2O
-	O2(g)           -10.41    -13.30   -2.89  O2
-	O[18O](g)       -13.11    -16.00   -2.89  O[18O]
-
-
-------------------
-End of simulation.
-------------------
-
--------------------------------------
-Reading input data for simulation 34.
--------------------------------------
-
-	USE solution 1	
-	USE solid_solution 1	
-	USE reaction 1	
-	SAVE solution 1	        
-	END	
------------------------------------------
-Beginning of batch-reaction calculations.
------------------------------------------
-
-Reaction step 1.
-
-Using solution 1.	Solution after simulation 33.
-Using solid solution assemblage 1.	With [14C]
-Using reaction 1.	
-
-Reaction 1.	
-
-	 5.000e-004 moles of the following reaction have been added:
-
-	                 Relative
-	Reactant            moles
-
-	CaCO2[18O](s)        0.00608
-	CaCO[18O]2(s)        0.00001
-	CaC[18O]3(s)         0.00000
-	Ca[13C]O2[18O](s)      0.00007
-	Ca[13C]O3(s)         0.01101
-	Ca[13C]O[18O]2(s)      0.00000
-	Ca[13C][18O]3(s)      0.00000
-	Calcite              0.98283
-
-	                 Relative
-	Element             moles
-	C                    0.98893
-	Ca                   1.00000
-	O                    2.99384
-	[13C]                0.01108
-	[18O]                0.00618
-
-----------------------------------User print-----------------------------------
-
-Calcite added:   1.3500e-002 
-
---------------------------------Solid solutions--------------------------------
-
-
-Solid solution                Component        Moles  Delta moles   Mole fract
-
-Calcite                                    5.00e-004
-                                Calcite    4.91e-004    4.91e-004    9.83e-001
-                          CaCO2[18O](s)    3.03e-006    3.03e-006    6.05e-003
-                          CaCO[18O]2(s)    6.21e-009    6.21e-009    1.24e-005
-                           CaC[18O]3(s)    4.25e-012    4.25e-012    8.50e-009
-                           Ca[13C]O3(s)    5.49e-006    5.49e-006    1.10e-002
-                      Ca[13C]O2[18O](s)    3.38e-008    3.38e-008    6.77e-005
-                      Ca[13C]O[18O]2(s)    6.95e-011    6.95e-011    1.39e-007
-                       Ca[13C][18O]3(s)    4.75e-014    4.75e-014    9.50e-011
-                           Ca[14C]O3(s)    5.61e-017    5.61e-017    1.12e-013
-                      Ca[14C]O2[18O](s)    3.45e-019    3.45e-019    6.90e-016
-                      Ca[14C]O[18O]2(s)    7.09e-022    7.09e-022    1.42e-018
-                       Ca[14C][18O]3(s)    4.85e-025    4.84e-025    9.70e-022
-
---------------------------------Isotope Ratios---------------------------------
-
-            Isotope Ratio	       Ratio	    Input Units
-
-     R(18O)              	1.99519e-003	        -4.9925  permil    
-     R(13C)              	1.11420e-002	        -3.4166  permil    
-     R(14C)              	1.13290e-013	         9.6344  pmc       
-     R(18O) H2O(l)       	1.99519e-003	         -4.994  permil    
-     R(18O) OH-          	1.92122e-003	        -41.881  permil    
-     R(18O) H3O+         	2.04132e-003	         18.014  permil    
-     R(18O) O2(aq)       	1.99519e-003	         -4.994  permil    
-     R(13C) CO2(aq)      	1.10623e-002	        -10.549  permil    
-     R(14C) CO2(aq)      	1.11673e-013	         9.4969  pmc       
-     R(18O) CO2(aq)      	2.07915e-003	          36.88  permil    
-     R(18O) HCO3-        	1.99519e-003	         -4.994  permil    
-     R(13C) HCO3-        	1.11585e-002	        -1.9406  permil    
-     R(14C) HCO3-        	1.13625e-013	         9.6629  pmc       
-     R(18O) CO3-2        	1.99519e-003	         -4.994  permil    
-     R(13C) CO3-2        	1.11425e-002	        -3.3729  permil    
-     R(14C) CO3-2        	1.13299e-013	         9.6352  pmc       
-     R(18O) Calcite      	2.05263e-003	         23.652  permil    
-     R(13C) Calcite      	1.11806e-002	       0.036198  permil    
-     R(14C) Calcite      	1.14075e-013	         9.7012  pmc       
-
---------------------------------Isotope Alphas---------------------------------
-
-                                                              1000ln(Alpha)
-                                                         ----------------------
-     Isotope Ratio                   Solution alpha      Solution        25.0 C
-
-Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
-Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
-Alpha 18O O2(aq)/H2O(l)                           1  -2.2343e-009             0
-Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1   -4.774e-012             0
-Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
-Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1    -1.67e-009             0
-Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
-Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
-Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
-Alpha 13C Calcite/CO2(aq)                    1.0107        10.641        10.641
-Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	C                5.840e-003  5.823e-003
-	Ca               2.451e-003  2.444e-003
-	[13C]            6.507e-005  6.488e-005
-	[14C]            6.616e-016  6.597e-016
-	[18O]            1.109e-001  1.106e-001
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   6.989      Charge balance
-                                       pe  =  11.180      Adjusted to redox equilibrium
-                        Activity of water  =   0.998
-                           Ionic strength  =  7.138e-003
-                       Mass of water (kg)  =  9.971e-001
-                 Total alkalinity (eq/kg)  =  4.902e-003
-                       Total CO2 (mol/kg)  =  5.840e-003
-                      Temperature (deg C)  =  25.00
-                  Electrical balance (eq)  = -3.057e-015
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  27
-                                  Total H  = 1.110126e+002
-                                  Total O  = 5.540996e+001
-
-----------------------------Distribution of species----------------------------
-
-                                               Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
-
-   H3O+           1.111e-007  1.027e-007    -6.954    -6.989    -0.034     (0)  
-   OH-            1.063e-007  9.713e-008    -6.973    -7.013    -0.039     (0)  
-   H2O            5.556e+001  9.980e-001     1.745    -0.001     0.000     18.07
-C(-4)        0.000e+000
-   CH4            0.000e+000  0.000e+000  -123.950  -123.949     0.001     (0)  
-C(4)         5.840e-003
-   HCO3-          4.704e-003  4.303e-003    -2.328    -2.366    -0.039     (0)  
-   CO2            9.958e-004  9.974e-004    -3.002    -3.001     0.001     (0)  
-   CaHCO3+        9.932e-005  9.111e-005    -4.003    -4.040    -0.037     (0)  
-   HCO[18O]O-     9.384e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   HCO2[18O]-     9.384e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   HC[18O]O2-     9.384e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   CaCO3          5.461e-006  5.470e-006    -5.263    -5.262     0.001     (0)  
-   CO[18O]        4.141e-006  4.148e-006    -5.383    -5.382     0.001     (0)  
-   CO3-2          2.801e-006  1.962e-006    -5.553    -5.707    -0.155     (0)  
-   CaHCO2[18O]+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaCO2[18O]     3.268e-008  3.274e-008    -7.486    -7.485     0.001     (0)  
-   HC[18O]O[18O]-  1.872e-008  1.713e-008    -7.728    -7.766    -0.039     (0)  
-   HCO[18O]2-     1.872e-008  1.713e-008    -7.728    -7.766    -0.039     (0)  
-   HC[18O]2O-     1.872e-008  1.713e-008    -7.728    -7.766    -0.039     (0)  
-   CO2[18O]-2     1.677e-008  1.175e-008    -7.776    -7.930    -0.155     (0)  
-Ca           2.451e-003
-   Ca+2           2.345e-003  1.659e-003    -2.630    -2.780    -0.150     (0)  
-   CaHCO3+        9.932e-005  9.111e-005    -4.003    -4.040    -0.037     (0)  
-   CaCO3          5.461e-006  5.470e-006    -5.263    -5.262     0.001     (0)  
-   CaH[13C]O3+    1.108e-006  1.017e-006    -5.955    -5.993    -0.037     (0)  
-   CaHCO2[18O]+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   Ca[13C]O3      6.084e-008  6.094e-008    -7.216    -7.215     0.001     (0)  
-   CaCO2[18O]     3.268e-008  3.274e-008    -7.486    -7.485     0.001     (0)  
-H(0)         6.537e-040
-   H2             3.268e-040  3.274e-040   -39.486   -39.485     0.001     (0)  
-O(0)         7.765e-014
-   O2             3.867e-014  3.874e-014   -13.413   -13.412     0.001     (0)  
-   O[18O]         1.543e-016  1.546e-016   -15.812   -15.811     0.001     (0)  
-[13C](-4)    0.000e+000
-   [13C]H4        0.000e+000  0.000e+000  -125.906  -125.905     0.001     (0)  
-[13C](4)     6.507e-005
-   H[13C]O3-      5.248e-005  4.802e-005    -4.280    -4.319    -0.039     (0)  
-   [13C]O2        1.102e-005  1.103e-005    -4.958    -4.957     0.001     (0)  
-   CaH[13C]O3+    1.108e-006  1.017e-006    -5.955    -5.993    -0.037     (0)  
-   H[13C]O[18O]O-  1.047e-007  9.580e-008    -6.980    -7.019    -0.039     (0)  
-   H[13C]O2[18O]-  1.047e-007  9.580e-008    -6.980    -7.019    -0.039     (0)  
-   H[13C][18O]O2-  1.047e-007  9.580e-008    -6.980    -7.019    -0.039     (0)  
-   Ca[13C]O3      6.084e-008  6.094e-008    -7.216    -7.215     0.001     (0)  
-   [13C]O[18O]    4.581e-008  4.588e-008    -7.339    -7.338     0.001     (0)  
-   [13C]O3-2      3.121e-008  2.187e-008    -7.506    -7.660    -0.155     (0)  
-   CaH[13C]O2[18O]+  2.211e-009  2.028e-009    -8.655    -8.693    -0.037     (0)  
-   CaH[13C]O[18O]O+  2.211e-009  2.028e-009    -8.655    -8.693    -0.037     (0)  
-   CaH[13C][18O]O2+  2.211e-009  2.028e-009    -8.655    -8.693    -0.037     (0)  
-   Ca[13C]O2[18O]  3.642e-010  3.648e-010    -9.439    -9.438     0.001     (0)  
-   H[13C][18O]O[18O]-  2.089e-010  1.911e-010    -9.680    -9.719    -0.039     (0)  
-   H[13C][18O]2O-  2.089e-010  1.911e-010    -9.680    -9.719    -0.039     (0)  
-   H[13C]O[18O]2-  2.089e-010  1.911e-010    -9.680    -9.719    -0.039     (0)  
-   [13C]O2[18O]-2  1.868e-010  1.309e-010    -9.729    -9.883    -0.155     (0)  
-[14C](-4)    0.000e+000
-   [14C]H4        0.000e+000  0.000e+000  -136.902  -136.901     0.001     (0)  
-[14C](4)     6.616e-016
-   H[14C]O3-      5.344e-016  4.889e-016   -15.272   -15.311    -0.039     (0)  
-   [14C]O2        1.112e-016  1.114e-016   -15.954   -15.953     0.001     (0)  
-   CaH[14C]O3+    1.129e-017  1.035e-017   -16.947   -16.985    -0.037     (0)  
-   H[14C][18O]O2-  1.066e-018  9.755e-019   -17.972   -18.011    -0.039     (0)  
-   H[14C]O[18O]O-  1.066e-018  9.755e-019   -17.972   -18.011    -0.039     (0)  
-   H[14C]O2[18O]-  1.066e-018  9.755e-019   -17.972   -18.011    -0.039     (0)  
-   Ca[14C]O3      6.187e-019  6.197e-019   -18.209   -18.208     0.001     (0)  
-   [14C]O[18O]    4.624e-019  4.632e-019   -18.335   -18.334     0.001     (0)  
-   [14C]O3-2      3.174e-019  2.223e-019   -18.498   -18.653    -0.155     (0)  
-   CaH[14C]O2[18O]+  2.252e-020  2.066e-020   -19.647   -19.685    -0.037     (0)  
-   CaH[14C][18O]O2+  2.252e-020  2.066e-020   -19.647   -19.685    -0.037     (0)  
-   CaH[14C]O[18O]O+  2.252e-020  2.066e-020   -19.647   -19.685    -0.037     (0)  
-   Ca[14C]O2[18O]  3.703e-021  3.709e-021   -20.431   -20.431     0.001     (0)  
-   H[14C][18O]2O-  2.127e-021  1.946e-021   -20.672   -20.711    -0.039     (0)  
-   H[14C][18O]O[18O]-  2.127e-021  1.946e-021   -20.672   -20.711    -0.039     (0)  
-   H[14C]O[18O]2-  2.127e-021  1.946e-021   -20.672   -20.711    -0.039     (0)  
-   [14C]O2[18O]-2  1.900e-021  1.331e-021   -20.721   -20.876    -0.155     (0)  
-[18O](-2)    1.109e-001
-   H2[18O]        1.108e-001  1.991e-003    -0.955    -2.701    -1.746     (0)  
-   HCO2[18O]-     9.384e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   HC[18O]O2-     9.384e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-     9.384e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   CO[18O]        4.141e-006  4.148e-006    -5.383    -5.382     0.001     (0)  
-   CaHCO2[18O]+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-[18O](0)     1.546e-016
-   O[18O]         1.543e-016  1.546e-016   -15.812   -15.811     0.001     (0)  
-   [18O]2         1.539e-019  1.542e-019   -18.813   -18.812     0.001     (0)  
-
-------------------------------Saturation indices-------------------------------
-
-	Phase               SI   log IAP   log K(298 K,   1 atm)
-
-	[13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
-	[13C]H4(g)     -123.04   -125.90   -2.86  [13C]H4
-	[13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
-	[13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
-	[14C][18O]2(g)  -19.85    -21.35   -1.50  [14C][18O]2
-	[14C]H4(g)     -134.04   -136.90   -2.86  [14C]H4
-	[14C]O2(g)      -14.48    -15.95   -1.47  [14C]O2
-	[14C]O[18O](g)  -16.87    -18.65   -1.79  [14C]O[18O]
-	[18O]2(g)       -16.52    -18.81   -2.29  [18O]2
-	C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
-	Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
-	Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
-	Ca[13C]O3(s)     -1.96      6.24    8.20  Ca[13C]O3
-	Ca[13C]O[18O]2(s)  -6.86      0.84    7.69  Ca[13C]O[18O]2
-	Ca[14C][18O]3(s) -21.01    -12.86    8.15  Ca[14C][18O]3
-	Ca[14C]O2[18O](s) -15.16     -7.46    7.70  Ca[14C]O2[18O]
-	Ca[14C]O3(s)    -12.95     -4.76    8.19  Ca[14C]O3
-	Ca[14C]O[18O]2(s) -17.85    -10.16    7.69  Ca[14C]O[18O]2
-	CaC[18O]3(s)     -8.07      0.09    8.16  CaC[18O]3
-	CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
-	CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
-	Calcite          -0.01     -8.49   -8.48  CaCO3
-	CH4(g)         -121.09   -123.95   -2.86  CH4
-	CO2(g)           -1.53     -3.00   -1.47  CO2
-	CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-	H2(g)           -36.33    -39.48   -3.15  H2
-	H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
-	H2O(g)           -1.51     -0.00    1.51  H2O
-	O2(g)           -10.52    -13.41   -2.89  O2
-	O[18O](g)       -13.22    -16.11   -2.89  O[18O]
-
-
-------------------
-End of simulation.
-------------------
-
--------------------------------------
-Reading input data for simulation 35.
--------------------------------------
-
-	USE solution 1	
-	USE solid_solution 1	
-	USE reaction 1	
-	SAVE solution 1	        
-	END	
------------------------------------------
-Beginning of batch-reaction calculations.
------------------------------------------
-
-Reaction step 1.
-
-Using solution 1.	Solution after simulation 34.
-Using solid solution assemblage 1.	With [14C]
-Using reaction 1.	
-
-Reaction 1.	
-
-	 5.000e-004 moles of the following reaction have been added:
-
-	                 Relative
-	Reactant            moles
-
-	CaCO2[18O](s)        0.00608
-	CaCO[18O]2(s)        0.00001
-	CaC[18O]3(s)         0.00000
-	Ca[13C]O2[18O](s)      0.00007
-	Ca[13C]O3(s)         0.01101
-	Ca[13C]O[18O]2(s)      0.00000
-	Ca[13C][18O]3(s)      0.00000
-	Calcite              0.98283
-
-	                 Relative
-	Element             moles
-	C                    0.98893
-	Ca                   1.00000
-	O                    2.99384
-	[13C]                0.01108
-	[18O]                0.00618
-
-----------------------------------User print-----------------------------------
-
-Calcite added:   1.4000e-002 
-
---------------------------------Solid solutions--------------------------------
-
-
-Solid solution                Component        Moles  Delta moles   Mole fract
-
-Calcite                                    5.00e-004
-                                Calcite    4.91e-004    4.91e-004    9.83e-001
-                          CaCO2[18O](s)    3.03e-006    3.03e-006    6.05e-003
-                          CaCO[18O]2(s)    6.21e-009    6.21e-009    1.24e-005
-                           CaC[18O]3(s)    4.25e-012    4.25e-012    8.50e-009
-                           Ca[13C]O3(s)    5.50e-006    5.50e-006    1.10e-002
-                      Ca[13C]O2[18O](s)    3.38e-008    3.38e-008    6.77e-005
-                      Ca[13C]O[18O]2(s)    6.95e-011    6.95e-011    1.39e-007
-                       Ca[13C][18O]3(s)    4.75e-014    4.75e-014    9.51e-011
-                           Ca[14C]O3(s)    5.16e-017    5.16e-017    1.03e-013
-                      Ca[14C]O2[18O](s)    3.18e-019    3.18e-019    6.36e-016
-                      Ca[14C]O[18O]2(s)    6.53e-022    6.53e-022    1.31e-018
-                       Ca[14C][18O]3(s)    4.47e-025    4.46e-025    8.93e-022
-
---------------------------------Isotope Ratios---------------------------------
-
-            Isotope Ratio	       Ratio	    Input Units
-
-     R(18O)              	1.99519e-003	        -4.9923  permil    
-     R(13C)              	1.11438e-002	        -3.2573  permil    
-     R(14C)              	1.04366e-013	         8.8755  pmc       
-     R(18O) H2O(l)       	1.99519e-003	        -4.9939  permil    
-     R(18O) OH-          	1.92122e-003	        -41.881  permil    
-     R(18O) H3O+         	2.04132e-003	         18.014  permil    
-     R(18O) O2(aq)       	1.99519e-003	        -4.9939  permil    
-     R(13C) CO2(aq)      	1.10640e-002	        -10.391  permil    
-     R(14C) CO2(aq)      	1.02877e-013	         8.7488  pmc       
-     R(18O) CO2(aq)      	2.07915e-003	          36.88  permil    
-     R(18O) HCO3-        	1.99519e-003	        -4.9939  permil    
-     R(13C) HCO3-        	1.11603e-002	        -1.7811  permil    
-     R(14C) HCO3-        	1.04674e-013	         8.9017  pmc       
-     R(18O) CO3-2        	1.99519e-003	        -4.9939  permil    
-     R(13C) CO3-2        	1.11443e-002	        -3.2136  permil    
-     R(14C) CO3-2        	1.04374e-013	         8.8762  pmc       
-     R(18O) Calcite      	2.05263e-003	         23.652  permil    
-     R(13C) Calcite      	1.11824e-002	        0.19604  permil    
-     R(14C) Calcite      	1.05089e-013	          8.937  pmc       
-
---------------------------------Isotope Alphas---------------------------------
-
-                                                              1000ln(Alpha)
-                                                         ----------------------
-     Isotope Ratio                   Solution alpha      Solution        25.0 C
-
-Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
-Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
-Alpha 18O O2(aq)/H2O(l)                           1  -2.2616e-009             0
-Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1  -3.2196e-012             0
-Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
-Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1  -1.6133e-009             0
-Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
-Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
-Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
-Alpha 13C Calcite/CO2(aq)                    1.0107        10.641        10.641
-Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	C                5.840e-003  5.823e-003
-	Ca               2.451e-003  2.444e-003
-	[13C]            6.508e-005  6.489e-005
-	[14C]            6.095e-016  6.077e-016
-	[18O]            1.109e-001  1.106e-001
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   6.989      Charge balance
-                                       pe  =  11.183      Adjusted to redox equilibrium
-                        Activity of water  =   0.998
-                           Ionic strength  =  7.138e-003
-                       Mass of water (kg)  =  9.971e-001
-                 Total alkalinity (eq/kg)  =  4.902e-003
-                       Total CO2 (mol/kg)  =  5.840e-003
-                      Temperature (deg C)  =  25.00
-                  Electrical balance (eq)  = -3.077e-015
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  35
-                                  Total H  = 1.110126e+002
-                                  Total O  = 5.540996e+001
-
-----------------------------Distribution of species----------------------------
-
-                                               Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
-
-   H3O+           1.111e-007  1.027e-007    -6.954    -6.989    -0.034     (0)  
-   OH-            1.063e-007  9.713e-008    -6.973    -7.013    -0.039     (0)  
-   H2O            5.556e+001  9.980e-001     1.745    -0.001     0.000     18.07
-C(-4)        0.000e+000
-   CH4            0.000e+000  0.000e+000  -123.976  -123.975     0.001     (0)  
-C(4)         5.840e-003
-   HCO3-          4.704e-003  4.303e-003    -2.328    -2.366    -0.039     (0)  
-   CO2            9.958e-004  9.974e-004    -3.002    -3.001     0.001     (0)  
-   CaHCO3+        9.932e-005  9.111e-005    -4.003    -4.040    -0.037     (0)  
-   HCO2[18O]-     9.384e-006  8.585e-006    -5.028    -5.066    -0.039     (0)  
-   HC[18O]O2-     9.384e-006  8.585e-006    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-     9.384e-006  8.585e-006    -5.028    -5.066    -0.039     (0)  
-   CaCO3          5.461e-006  5.470e-006    -5.263    -5.262     0.001     (0)  
-   CO[18O]        4.141e-006  4.148e-006    -5.383    -5.382     0.001     (0)  
-   CO3-2          2.801e-006  1.962e-006    -5.553    -5.707    -0.155     (0)  
-   CaHCO2[18O]+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaCO2[18O]     3.268e-008  3.274e-008    -7.486    -7.485     0.001     (0)  
-   HC[18O]O[18O]-  1.872e-008  1.713e-008    -7.728    -7.766    -0.039     (0)  
-   HCO[18O]2-     1.872e-008  1.713e-008    -7.728    -7.766    -0.039     (0)  
-   HC[18O]2O-     1.872e-008  1.713e-008    -7.728    -7.766    -0.039     (0)  
-   CO2[18O]-2     1.677e-008  1.175e-008    -7.776    -7.930    -0.155     (0)  
-Ca           2.451e-003
-   Ca+2           2.345e-003  1.659e-003    -2.630    -2.780    -0.150     (0)  
-   CaHCO3+        9.932e-005  9.111e-005    -4.003    -4.040    -0.037     (0)  
-   CaCO3          5.461e-006  5.470e-006    -5.263    -5.262     0.001     (0)  
-   CaH[13C]O3+    1.108e-006  1.017e-006    -5.955    -5.993    -0.037     (0)  
-   CaHCO2[18O]+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   Ca[13C]O3      6.085e-008  6.095e-008    -7.216    -7.215     0.001     (0)  
-   CaCO2[18O]     3.268e-008  3.274e-008    -7.486    -7.485     0.001     (0)  
-H(0)         6.439e-040
-   H2             3.220e-040  3.225e-040   -39.492   -39.491     0.001     (0)  
-O(0)         8.003e-014
-   O2             3.986e-014  3.992e-014   -13.399   -13.399     0.001     (0)  
-   O[18O]         1.590e-016  1.593e-016   -15.798   -15.798     0.001     (0)  
-[13C](-4)    0.000e+000
-   [13C]H4        0.000e+000  0.000e+000  -125.932  -125.931     0.001     (0)  
-[13C](4)     6.508e-005
-   H[13C]O3-      5.249e-005  4.802e-005    -4.280    -4.319    -0.039     (0)  
-   [13C]O2        1.102e-005  1.104e-005    -4.958    -4.957     0.001     (0)  
-   CaH[13C]O3+    1.108e-006  1.017e-006    -5.955    -5.993    -0.037     (0)  
-   H[13C]O2[18O]-  1.047e-007  9.582e-008    -6.980    -7.019    -0.039     (0)  
-   H[13C][18O]O2-  1.047e-007  9.582e-008    -6.980    -7.019    -0.039     (0)  
-   H[13C]O[18O]O-  1.047e-007  9.582e-008    -6.980    -7.019    -0.039     (0)  
-   Ca[13C]O3      6.085e-008  6.095e-008    -7.216    -7.215     0.001     (0)  
-   [13C]O[18O]    4.581e-008  4.589e-008    -7.339    -7.338     0.001     (0)  
-   [13C]O3-2      3.122e-008  2.187e-008    -7.506    -7.660    -0.155     (0)  
-   CaH[13C]O[18O]O+  2.212e-009  2.029e-009    -8.655    -8.693    -0.037     (0)  
-   CaH[13C][18O]O2+  2.212e-009  2.029e-009    -8.655    -8.693    -0.037     (0)  
-   CaH[13C]O2[18O]+  2.212e-009  2.029e-009    -8.655    -8.693    -0.037     (0)  
-   Ca[13C]O2[18O]  3.642e-010  3.648e-010    -9.439    -9.438     0.001     (0)  
-   H[13C][18O]O[18O]-  2.090e-010  1.912e-010    -9.680    -9.719    -0.039     (0)  
-   H[13C][18O]2O-  2.090e-010  1.912e-010    -9.680    -9.719    -0.039     (0)  
-   H[13C]O[18O]2-  2.090e-010  1.912e-010    -9.680    -9.719    -0.039     (0)  
-   [13C]O2[18O]-2  1.869e-010  1.309e-010    -9.729    -9.883    -0.155     (0)  
-[14C](-4)    0.000e+000
-   [14C]H4        0.000e+000  0.000e+000  -136.963  -136.963     0.001     (0)  
-[14C](4)     6.095e-016
-   H[14C]O3-      4.923e-016  4.504e-016   -15.308   -15.346    -0.039     (0)  
-   [14C]O2        1.024e-016  1.026e-016   -15.990   -15.989     0.001     (0)  
-   CaH[14C]O3+    1.040e-017  9.537e-018   -16.983   -17.021    -0.037     (0)  
-   H[14C][18O]O2-  9.823e-019  8.987e-019   -18.008   -18.046    -0.039     (0)  
-   H[14C]O[18O]O-  9.823e-019  8.987e-019   -18.008   -18.046    -0.039     (0)  
-   H[14C]O2[18O]-  9.823e-019  8.987e-019   -18.008   -18.046    -0.039     (0)  
-   Ca[14C]O3      5.699e-019  5.709e-019   -18.244   -18.243     0.001     (0)  
-   [14C]O[18O]    4.260e-019  4.267e-019   -18.371   -18.370     0.001     (0)  
-   [14C]O3-2      2.924e-019  2.048e-019   -18.534   -18.689    -0.155     (0)  
-   CaH[14C]O2[18O]+  2.074e-020  1.903e-020   -19.683   -19.721    -0.037     (0)  
-   CaH[14C][18O]O2+  2.074e-020  1.903e-020   -19.683   -19.721    -0.037     (0)  
-   CaH[14C]O[18O]O+  2.074e-020  1.903e-020   -19.683   -19.721    -0.037     (0)  
-   Ca[14C]O2[18O]  3.411e-021  3.417e-021   -20.467   -20.466     0.001     (0)  
-   H[14C][18O]O[18O]-  1.960e-021  1.793e-021   -20.708   -20.746    -0.039     (0)  
-   H[14C]O[18O]2-  1.960e-021  1.793e-021   -20.708   -20.746    -0.039     (0)  
-   H[14C][18O]2O-  1.960e-021  1.793e-021   -20.708   -20.746    -0.039     (0)  
-   [14C]O2[18O]-2  1.750e-021  1.226e-021   -20.757   -20.912    -0.155     (0)  
-[18O](-2)    1.109e-001
-   H2[18O]        1.108e-001  1.991e-003    -0.955    -2.701    -1.746     (0)  
-   HCO2[18O]-     9.384e-006  8.585e-006    -5.028    -5.066    -0.039     (0)  
-   HC[18O]O2-     9.384e-006  8.585e-006    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-     9.384e-006  8.585e-006    -5.028    -5.066    -0.039     (0)  
-   CO[18O]        4.141e-006  4.148e-006    -5.383    -5.382     0.001     (0)  
-   CaHCO2[18O]+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-[18O](0)     1.594e-016
-   O[18O]         1.590e-016  1.593e-016   -15.798   -15.798     0.001     (0)  
-   [18O]2         1.587e-019  1.589e-019   -18.800   -18.799     0.001     (0)  
-
-------------------------------Saturation indices-------------------------------
-
-	Phase               SI   log IAP   log K(298 K,   1 atm)
-
-	[13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
-	[13C]H4(g)     -123.07   -125.93   -2.86  [13C]H4
-	[13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
-	[13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
-	[14C][18O]2(g)  -19.89    -21.39   -1.50  [14C][18O]2
-	[14C]H4(g)     -134.10   -136.96   -2.86  [14C]H4
-	[14C]O2(g)      -14.52    -15.99   -1.47  [14C]O2
-	[14C]O[18O](g)  -16.90    -18.69   -1.79  [14C]O[18O]
-	[18O]2(g)       -16.51    -18.80   -2.29  [18O]2
-	C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
-	Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
-	Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
-	Ca[13C]O3(s)     -1.96      6.24    8.20  Ca[13C]O3
-	Ca[13C]O[18O]2(s)  -6.86      0.84    7.69  Ca[13C]O[18O]2
-	Ca[14C][18O]3(s) -21.05    -12.89    8.15  Ca[14C][18O]3
-	Ca[14C]O2[18O](s) -15.20     -7.49    7.70  Ca[14C]O2[18O]
-	Ca[14C]O3(s)    -12.99     -4.79    8.19  Ca[14C]O3
-	Ca[14C]O[18O]2(s) -17.88    -10.19    7.69  Ca[14C]O[18O]2
-	CaC[18O]3(s)     -8.07      0.09    8.16  CaC[18O]3
-	CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
-	CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
-	Calcite          -0.01     -8.49   -8.48  CaCO3
-	CH4(g)         -121.12   -123.98   -2.86  CH4
-	CO2(g)           -1.53     -3.00   -1.47  CO2
-	CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-	H2(g)           -36.34    -39.49   -3.15  H2
-	H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
-	H2O(g)           -1.51     -0.00    1.51  H2O
-	O2(g)           -10.51    -13.40   -2.89  O2
-	O[18O](g)       -13.21    -16.10   -2.89  O[18O]
-
-
-------------------
-End of simulation.
-------------------
-
--------------------------------------
-Reading input data for simulation 36.
--------------------------------------
-
-	USE solution 1	
-	USE solid_solution 1	
-	USE reaction 1	
-	SAVE solution 1	        
-	END	
------------------------------------------
-Beginning of batch-reaction calculations.
------------------------------------------
-
-Reaction step 1.
-
-Using solution 1.	Solution after simulation 35.
-Using solid solution assemblage 1.	With [14C]
-Using reaction 1.	
-
-Reaction 1.	
-
-	 5.000e-004 moles of the following reaction have been added:
-
-	                 Relative
-	Reactant            moles
-
-	CaCO2[18O](s)        0.00608
-	CaCO[18O]2(s)        0.00001
-	CaC[18O]3(s)         0.00000
-	Ca[13C]O2[18O](s)      0.00007
-	Ca[13C]O3(s)         0.01101
-	Ca[13C]O[18O]2(s)      0.00000
-	Ca[13C][18O]3(s)      0.00000
-	Calcite              0.98283
-
-	                 Relative
-	Element             moles
-	C                    0.98893
-	Ca                   1.00000
-	O                    2.99384
-	[13C]                0.01108
-	[18O]                0.00618
-
-----------------------------------User print-----------------------------------
-
-Calcite added:   1.4500e-002 
-
---------------------------------Solid solutions--------------------------------
-
-
-Solid solution                Component        Moles  Delta moles   Mole fract
-
-Calcite                                    5.00e-004
-                                Calcite    4.91e-004    4.91e-004    9.83e-001
-                          CaCO2[18O](s)    3.03e-006    3.03e-006    6.05e-003
-                          CaCO[18O]2(s)    6.21e-009    6.21e-009    1.24e-005
-                           CaC[18O]3(s)    4.25e-012    4.25e-012    8.50e-009
-                           Ca[13C]O3(s)    5.50e-006    5.50e-006    1.10e-002
-                      Ca[13C]O2[18O](s)    3.38e-008    3.38e-008    6.77e-005
-                      Ca[13C]O[18O]2(s)    6.95e-011    6.95e-011    1.39e-007
-                       Ca[13C][18O]3(s)    4.75e-014    4.75e-014    9.51e-011
-                           Ca[14C]O3(s)    4.76e-017    4.76e-017    9.52e-014
-                      Ca[14C]O2[18O](s)    2.93e-019    2.93e-019    5.86e-016
-                      Ca[14C]O[18O]2(s)    6.01e-022    6.01e-022    1.20e-018
-                       Ca[14C][18O]3(s)    4.11e-025    4.10e-025    8.23e-022
-
---------------------------------Isotope Ratios---------------------------------
-
-            Isotope Ratio	       Ratio	    Input Units
-
-     R(18O)              	1.99519e-003	        -4.9922  permil    
-     R(13C)              	1.11454e-002	        -3.1105  permil    
-     R(14C)              	9.61451e-014	         8.1764  pmc       
-     R(18O) H2O(l)       	1.99519e-003	        -4.9937  permil    
-     R(18O) OH-          	1.92122e-003	        -41.881  permil    
-     R(18O) H3O+         	2.04132e-003	         18.014  permil    
-     R(18O) O2(aq)       	1.99519e-003	        -4.9937  permil    
-     R(13C) CO2(aq)      	1.10657e-002	        -10.245  permil    
-     R(14C) CO2(aq)      	9.47729e-014	         8.0597  pmc       
-     R(18O) CO2(aq)      	2.07915e-003	          36.88  permil    
-     R(18O) HCO3-        	1.99519e-003	        -4.9937  permil    
-     R(13C) HCO3-        	1.11619e-002	        -1.6341  permil    
-     R(14C) HCO3-        	9.64291e-014	         8.2005  pmc       
-     R(18O) CO3-2        	1.99519e-003	        -4.9937  permil    
-     R(13C) CO3-2        	1.11459e-002	        -3.0668  permil    
-     R(14C) CO3-2        	9.61525e-014	          8.177  pmc       
-     R(18O) Calcite      	2.05263e-003	         23.653  permil    
-     R(13C) Calcite      	1.11840e-002	        0.34333  permil    
-     R(14C) Calcite      	9.68115e-014	         8.2331  pmc       
-
---------------------------------Isotope Alphas---------------------------------
-
-                                                              1000ln(Alpha)
-                                                         ----------------------
-     Isotope Ratio                   Solution alpha      Solution        25.0 C
-
-Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
-Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
-Alpha 18O O2(aq)/H2O(l)                           1  -2.2564e-009             0
-Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1  -2.7756e-012             0
-Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
-Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1  -1.6827e-009             0
-Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
-Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
-Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
-Alpha 13C Calcite/CO2(aq)                    1.0107        10.641        10.641
-Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	C                5.840e-003  5.823e-003
-	Ca               2.451e-003  2.444e-003
-	[13C]            6.509e-005  6.490e-005
-	[14C]            5.615e-016  5.598e-016
-	[18O]            1.109e-001  1.106e-001
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   6.989      Charge balance
-                                       pe  =  11.194      Adjusted to redox equilibrium
-                        Activity of water  =   0.998
-                           Ionic strength  =  7.138e-003
-                       Mass of water (kg)  =  9.971e-001
-                 Total alkalinity (eq/kg)  =  4.902e-003
-                       Total CO2 (mol/kg)  =  5.840e-003
-                      Temperature (deg C)  =  25.00
-                  Electrical balance (eq)  = -3.088e-015
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  31
-                                  Total H  = 1.110126e+002
-                                  Total O  = 5.540996e+001
-
-----------------------------Distribution of species----------------------------
-
-                                               Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
-
-   H3O+           1.111e-007  1.027e-007    -6.954    -6.989    -0.034     (0)  
-   OH-            1.063e-007  9.713e-008    -6.973    -7.013    -0.039     (0)  
-   H2O            5.556e+001  9.980e-001     1.745    -0.001     0.000     18.07
-C(-4)        0.000e+000
-   CH4            0.000e+000  0.000e+000  -124.067  -124.066     0.001     (0)  
-C(4)         5.840e-003
-   HCO3-          4.704e-003  4.303e-003    -2.328    -2.366    -0.039     (0)  
-   CO2            9.958e-004  9.974e-004    -3.002    -3.001     0.001     (0)  
-   CaHCO3+        9.932e-005  9.111e-005    -4.003    -4.040    -0.037     (0)  
-   HC[18O]O2-     9.384e-006  8.585e-006    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-     9.384e-006  8.585e-006    -5.028    -5.066    -0.039     (0)  
-   HCO2[18O]-     9.384e-006  8.585e-006    -5.028    -5.066    -0.039     (0)  
-   CaCO3          5.461e-006  5.470e-006    -5.263    -5.262     0.001     (0)  
-   CO[18O]        4.141e-006  4.148e-006    -5.383    -5.382     0.001     (0)  
-   CO3-2          2.801e-006  1.962e-006    -5.553    -5.707    -0.155     (0)  
-   CaHCO2[18O]+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaCO2[18O]     3.268e-008  3.274e-008    -7.486    -7.485     0.001     (0)  
-   HC[18O]O[18O]-  1.872e-008  1.713e-008    -7.728    -7.766    -0.039     (0)  
-   HCO[18O]2-     1.872e-008  1.713e-008    -7.728    -7.766    -0.039     (0)  
-   HC[18O]2O-     1.872e-008  1.713e-008    -7.728    -7.766    -0.039     (0)  
-   CO2[18O]-2     1.677e-008  1.175e-008    -7.776    -7.930    -0.155     (0)  
-Ca           2.451e-003
-   Ca+2           2.345e-003  1.659e-003    -2.630    -2.780    -0.150     (0)  
-   CaHCO3+        9.932e-005  9.111e-005    -4.003    -4.040    -0.037     (0)  
-   CaCO3          5.461e-006  5.470e-006    -5.263    -5.262     0.001     (0)  
-   CaH[13C]O3+    1.109e-006  1.017e-006    -5.955    -5.993    -0.037     (0)  
-   CaHCO2[18O]+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   Ca[13C]O3      6.086e-008  6.096e-008    -7.216    -7.215     0.001     (0)  
-   CaCO2[18O]     3.268e-008  3.274e-008    -7.486    -7.485     0.001     (0)  
-H(0)         6.110e-040
-   H2             3.055e-040  3.060e-040   -39.515   -39.514     0.001     (0)  
-O(0)         8.888e-014
-   O2             4.426e-014  4.433e-014   -13.354   -13.353     0.001     (0)  
-   O[18O]         1.766e-016  1.769e-016   -15.753   -15.752     0.001     (0)  
-[13C](-4)    0.000e+000
-   [13C]H4        0.000e+000  0.000e+000  -126.023  -126.022     0.001     (0)  
-[13C](4)     6.509e-005
-   H[13C]O3-      5.250e-005  4.803e-005    -4.280    -4.318    -0.039     (0)  
-   [13C]O2        1.102e-005  1.104e-005    -4.958    -4.957     0.001     (0)  
-   CaH[13C]O3+    1.109e-006  1.017e-006    -5.955    -5.993    -0.037     (0)  
-   H[13C][18O]O2-  1.047e-007  9.583e-008    -6.980    -7.018    -0.039     (0)  
-   H[13C]O[18O]O-  1.047e-007  9.583e-008    -6.980    -7.018    -0.039     (0)  
-   H[13C]O2[18O]-  1.047e-007  9.583e-008    -6.980    -7.018    -0.039     (0)  
-   Ca[13C]O3      6.086e-008  6.096e-008    -7.216    -7.215     0.001     (0)  
-   [13C]O[18O]    4.582e-008  4.590e-008    -7.339    -7.338     0.001     (0)  
-   [13C]O3-2      3.122e-008  2.187e-008    -7.506    -7.660    -0.155     (0)  
-   CaH[13C][18O]O2+  2.212e-009  2.029e-009    -8.655    -8.693    -0.037     (0)  
-   CaH[13C]O2[18O]+  2.212e-009  2.029e-009    -8.655    -8.693    -0.037     (0)  
-   CaH[13C]O[18O]O+  2.212e-009  2.029e-009    -8.655    -8.693    -0.037     (0)  
-   Ca[13C]O2[18O]  3.643e-010  3.649e-010    -9.439    -9.438     0.001     (0)  
-   H[13C][18O]O[18O]-  2.090e-010  1.912e-010    -9.680    -9.719    -0.039     (0)  
-   H[13C][18O]2O-  2.090e-010  1.912e-010    -9.680    -9.719    -0.039     (0)  
-   H[13C]O[18O]2-  2.090e-010  1.912e-010    -9.680    -9.719    -0.039     (0)  
-   [13C]O2[18O]-2  1.869e-010  1.309e-010    -9.728    -9.883    -0.155     (0)  
-[14C](-4)    0.000e+000
-   [14C]H4        0.000e+000  0.000e+000  -137.090  -137.089     0.001     (0)  
-[14C](4)     5.615e-016
-   H[14C]O3-      4.536e-016  4.149e-016   -15.343   -15.382    -0.039     (0)  
-   [14C]O2        9.438e-017  9.453e-017   -16.025   -16.024     0.001     (0)  
-   CaH[14C]O3+    9.578e-018  8.786e-018   -17.019   -17.056    -0.037     (0)  
-   H[14C][18O]O2-  9.049e-019  8.279e-019   -18.043   -18.082    -0.039     (0)  
-   H[14C]O[18O]O-  9.049e-019  8.279e-019   -18.043   -18.082    -0.039     (0)  
-   H[14C]O2[18O]-  9.049e-019  8.279e-019   -18.043   -18.082    -0.039     (0)  
-   Ca[14C]O3      5.250e-019  5.259e-019   -18.280   -18.279     0.001     (0)  
-   [14C]O[18O]    3.924e-019  3.931e-019   -18.406   -18.406     0.001     (0)  
-   [14C]O3-2      2.693e-019  1.887e-019   -18.570   -18.724    -0.155     (0)  
-   CaH[14C]O2[18O]+  1.911e-020  1.753e-020   -19.719   -19.756    -0.037     (0)  
-   CaH[14C][18O]O2+  1.911e-020  1.753e-020   -19.719   -19.756    -0.037     (0)  
-   CaH[14C]O[18O]O+  1.911e-020  1.753e-020   -19.719   -19.756    -0.037     (0)  
-   Ca[14C]O2[18O]  3.143e-021  3.148e-021   -20.503   -20.502     0.001     (0)  
-   H[14C]O[18O]2-  1.805e-021  1.652e-021   -20.743   -20.782    -0.039     (0)  
-   H[14C][18O]2O-  1.805e-021  1.652e-021   -20.743   -20.782    -0.039     (0)  
-   H[14C][18O]O[18O]-  1.805e-021  1.652e-021   -20.743   -20.782    -0.039     (0)  
-   [14C]O2[18O]-2  1.612e-021  1.129e-021   -20.793   -20.947    -0.155     (0)  
-[18O](-2)    1.109e-001
-   H2[18O]        1.108e-001  1.991e-003    -0.955    -2.701    -1.746     (0)  
-   HCO2[18O]-     9.384e-006  8.585e-006    -5.028    -5.066    -0.039     (0)  
-   HC[18O]O2-     9.384e-006  8.585e-006    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-     9.384e-006  8.585e-006    -5.028    -5.066    -0.039     (0)  
-   CO[18O]        4.141e-006  4.148e-006    -5.383    -5.382     0.001     (0)  
-   CaHCO2[18O]+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-[18O](0)     1.770e-016
-   O[18O]         1.766e-016  1.769e-016   -15.753   -15.752     0.001     (0)  
-   [18O]2         1.762e-019  1.765e-019   -18.754   -18.753     0.001     (0)  
-
-------------------------------Saturation indices-------------------------------
-
-	Phase               SI   log IAP   log K(298 K,   1 atm)
-
-	[13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
-	[13C]H4(g)     -123.16   -126.02   -2.86  [13C]H4
-	[13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
-	[13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
-	[14C][18O]2(g)  -19.92    -21.42   -1.50  [14C][18O]2
-	[14C]H4(g)     -134.23   -137.09   -2.86  [14C]H4
-	[14C]O2(g)      -14.56    -16.02   -1.47  [14C]O2
-	[14C]O[18O](g)  -16.94    -18.72   -1.79  [14C]O[18O]
-	[18O]2(g)       -16.46    -18.75   -2.29  [18O]2
-	C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
-	Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
-	Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
-	Ca[13C]O3(s)     -1.96      6.24    8.20  Ca[13C]O3
-	Ca[13C]O[18O]2(s)  -6.86      0.84    7.69  Ca[13C]O[18O]2
-	Ca[14C][18O]3(s) -21.08    -12.93    8.15  Ca[14C][18O]3
-	Ca[14C]O2[18O](s) -15.23     -7.53    7.70  Ca[14C]O2[18O]
-	Ca[14C]O3(s)    -13.02     -4.83    8.19  Ca[14C]O3
-	Ca[14C]O[18O]2(s) -17.92    -10.23    7.69  Ca[14C]O[18O]2
-	CaC[18O]3(s)     -8.07      0.09    8.16  CaC[18O]3
-	CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
-	CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
-	Calcite          -0.01     -8.49   -8.48  CaCO3
-	CH4(g)         -121.21   -124.07   -2.86  CH4
-	CO2(g)           -1.53     -3.00   -1.47  CO2
-	CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-	H2(g)           -36.36    -39.51   -3.15  H2
-	H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
-	H2O(g)           -1.51     -0.00    1.51  H2O
-	O2(g)           -10.46    -13.35   -2.89  O2
-	O[18O](g)       -13.16    -16.05   -2.89  O[18O]
-
-
-------------------
-End of simulation.
-------------------
-
--------------------------------------
-Reading input data for simulation 37.
--------------------------------------
-
-	USE solution 1	
-	USE solid_solution 1	
-	USE reaction 1	
-	SAVE solution 1	        
-	END	
------------------------------------------
-Beginning of batch-reaction calculations.
------------------------------------------
-
-Reaction step 1.
-
-Using solution 1.	Solution after simulation 36.
-Using solid solution assemblage 1.	With [14C]
-Using reaction 1.	
-
-Reaction 1.	
-
-	 5.000e-004 moles of the following reaction have been added:
-
-	                 Relative
-	Reactant            moles
-
-	CaCO2[18O](s)        0.00608
-	CaCO[18O]2(s)        0.00001
-	CaC[18O]3(s)         0.00000
-	Ca[13C]O2[18O](s)      0.00007
-	Ca[13C]O3(s)         0.01101
-	Ca[13C]O[18O]2(s)      0.00000
-	Ca[13C][18O]3(s)      0.00000
-	Calcite              0.98283
-
-	                 Relative
-	Element             moles
-	C                    0.98893
-	Ca                   1.00000
-	O                    2.99384
-	[13C]                0.01108
-	[18O]                0.00618
-
-----------------------------------User print-----------------------------------
-
-Calcite added:   1.5000e-002 
-
---------------------------------Solid solutions--------------------------------
-
-
-Solid solution                Component        Moles  Delta moles   Mole fract
-
-Calcite                                    5.00e-004
-                                Calcite    4.91e-004    4.91e-004    9.83e-001
-                          CaCO2[18O](s)    3.03e-006    3.03e-006    6.05e-003
-                          CaCO[18O]2(s)    6.21e-009    6.21e-009    1.24e-005
-                           CaC[18O]3(s)    4.25e-012    4.25e-012    8.50e-009
-                           Ca[13C]O3(s)    5.50e-006    5.50e-006    1.10e-002
-                      Ca[13C]O2[18O](s)    3.38e-008    3.38e-008    6.77e-005
-                      Ca[13C]O[18O]2(s)    6.95e-011    6.95e-011    1.39e-007
-                       Ca[13C][18O]3(s)    4.75e-014    4.75e-014    9.51e-011
-                           Ca[14C]O3(s)    4.38e-017    4.38e-017    8.77e-014
-                      Ca[14C]O2[18O](s)    2.70e-019    2.70e-019    5.40e-016
-                      Ca[14C]O[18O]2(s)    5.54e-022    5.54e-022    1.11e-018
-                       Ca[14C][18O]3(s)    3.79e-025    3.78e-025    7.58e-022
-
---------------------------------Isotope Ratios---------------------------------
-
-            Isotope Ratio	       Ratio	    Input Units
-
-     R(18O)              	1.99519e-003	        -4.9921  permil    
-     R(13C)              	1.11469e-002	        -2.9753  permil    
-     R(14C)              	8.85717e-014	         7.5323  pmc       
-     R(18O) H2O(l)       	1.99519e-003	        -4.9936  permil    
-     R(18O) OH-          	1.92122e-003	        -41.881  permil    
-     R(18O) H3O+         	2.04132e-003	         18.014  permil    
-     R(18O) O2(aq)       	1.99519e-003	        -4.9936  permil    
-     R(13C) CO2(aq)      	1.10672e-002	        -10.111  permil    
-     R(14C) CO2(aq)      	8.73076e-014	         7.4248  pmc       
-     R(18O) CO2(aq)      	2.07915e-003	          36.88  permil    
-     R(18O) HCO3-        	1.99519e-003	        -4.9936  permil    
-     R(13C) HCO3-        	1.11634e-002	        -1.4986  permil    
-     R(14C) HCO3-        	8.88333e-014	         7.5546  pmc       
-     R(18O) CO3-2        	1.99519e-003	        -4.9936  permil    
-     R(13C) CO3-2        	1.11474e-002	        -2.9316  permil    
-     R(14C) CO3-2        	8.85785e-014	         7.5329  pmc       
-     R(18O) Calcite      	2.05263e-003	         23.653  permil    
-     R(13C) Calcite      	1.11856e-002	        0.47905  permil    
-     R(14C) Calcite      	8.91855e-014	         7.5845  pmc       
-
---------------------------------Isotope Alphas---------------------------------
-
-                                                              1000ln(Alpha)
-                                                         ----------------------
-     Isotope Ratio                   Solution alpha      Solution        25.0 C
-
-Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
-Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
-Alpha 18O O2(aq)/H2O(l)                           1  -2.2534e-009             0
-Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1  -3.4417e-012             0
-Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
-Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1  -1.6528e-009             0
-Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
-Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
-Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
-Alpha 13C Calcite/CO2(aq)                    1.0107        10.641        10.641
-Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	C                5.840e-003  5.823e-003
-	Ca               2.451e-003  2.444e-003
-	[13C]            6.510e-005  6.491e-005
-	[14C]            5.172e-016  5.157e-016
-	[18O]            1.109e-001  1.106e-001
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   6.989      Charge balance
-                                       pe  =  11.183      Adjusted to redox equilibrium
-                        Activity of water  =   0.998
-                           Ionic strength  =  7.138e-003
-                       Mass of water (kg)  =  9.971e-001
-                 Total alkalinity (eq/kg)  =  4.902e-003
-                       Total CO2 (mol/kg)  =  5.840e-003
-                      Temperature (deg C)  =  25.00
-                  Electrical balance (eq)  = -3.090e-015
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  38
-                                  Total H  = 1.110126e+002
-                                  Total O  = 5.540996e+001
-
-----------------------------Distribution of species----------------------------
-
-                                               Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
-
-   H3O+           1.111e-007  1.027e-007    -6.954    -6.989    -0.034     (0)  
-   OH-            1.063e-007  9.713e-008    -6.973    -7.013    -0.039     (0)  
-   H2O            5.556e+001  9.980e-001     1.745    -0.001     0.000     18.07
-C(-4)        0.000e+000
-   CH4            0.000e+000  0.000e+000  -123.975  -123.974     0.001     (0)  
-C(4)         5.840e-003
-   HCO3-          4.703e-003  4.303e-003    -2.328    -2.366    -0.039     (0)  
-   CO2            9.958e-004  9.974e-004    -3.002    -3.001     0.001     (0)  
-   CaHCO3+        9.932e-005  9.111e-005    -4.003    -4.040    -0.037     (0)  
-   HCO[18O]O-     9.384e-006  8.585e-006    -5.028    -5.066    -0.039     (0)  
-   HCO2[18O]-     9.384e-006  8.585e-006    -5.028    -5.066    -0.039     (0)  
-   HC[18O]O2-     9.384e-006  8.585e-006    -5.028    -5.066    -0.039     (0)  
-   CaCO3          5.461e-006  5.470e-006    -5.263    -5.262     0.001     (0)  
-   CO[18O]        4.141e-006  4.148e-006    -5.383    -5.382     0.001     (0)  
-   CO3-2          2.801e-006  1.962e-006    -5.553    -5.707    -0.155     (0)  
-   CaHCO2[18O]+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaCO2[18O]     3.268e-008  3.274e-008    -7.486    -7.485     0.001     (0)  
-   HC[18O]O[18O]-  1.872e-008  1.713e-008    -7.728    -7.766    -0.039     (0)  
-   HCO[18O]2-     1.872e-008  1.713e-008    -7.728    -7.766    -0.039     (0)  
-   HC[18O]2O-     1.872e-008  1.713e-008    -7.728    -7.766    -0.039     (0)  
-   CO2[18O]-2     1.677e-008  1.175e-008    -7.776    -7.930    -0.155     (0)  
-Ca           2.451e-003
-   Ca+2           2.345e-003  1.659e-003    -2.630    -2.780    -0.150     (0)  
-   CaHCO3+        9.932e-005  9.111e-005    -4.003    -4.040    -0.037     (0)  
-   CaCO3          5.461e-006  5.470e-006    -5.263    -5.262     0.001     (0)  
-   CaH[13C]O3+    1.109e-006  1.017e-006    -5.955    -5.993    -0.037     (0)  
-   CaHCO2[18O]+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   Ca[13C]O3      6.087e-008  6.097e-008    -7.216    -7.215     0.001     (0)  
-   CaCO2[18O]     3.268e-008  3.274e-008    -7.486    -7.485     0.001     (0)  
-H(0)         6.441e-040
-   H2             3.221e-040  3.226e-040   -39.492   -39.491     0.001     (0)  
-O(0)         7.998e-014
-   O2             3.983e-014  3.989e-014   -13.400   -13.399     0.001     (0)  
-   O[18O]         1.589e-016  1.592e-016   -15.799   -15.798     0.001     (0)  
-[13C](-4)    0.000e+000
-   [13C]H4        0.000e+000  0.000e+000  -125.931  -125.930     0.001     (0)  
-[13C](4)     6.510e-005
-   H[13C]O3-      5.251e-005  4.804e-005    -4.280    -4.318    -0.039     (0)  
-   [13C]O2        1.102e-005  1.104e-005    -4.958    -4.957     0.001     (0)  
-   CaH[13C]O3+    1.109e-006  1.017e-006    -5.955    -5.993    -0.037     (0)  
-   H[13C]O[18O]O-  1.048e-007  9.584e-008    -6.980    -7.018    -0.039     (0)  
-   H[13C]O2[18O]-  1.048e-007  9.584e-008    -6.980    -7.018    -0.039     (0)  
-   H[13C][18O]O2-  1.048e-007  9.584e-008    -6.980    -7.018    -0.039     (0)  
-   Ca[13C]O3      6.087e-008  6.097e-008    -7.216    -7.215     0.001     (0)  
-   [13C]O[18O]    4.583e-008  4.590e-008    -7.339    -7.338     0.001     (0)  
-   [13C]O3-2      3.123e-008  2.188e-008    -7.505    -7.660    -0.155     (0)  
-   CaH[13C]O2[18O]+  2.212e-009  2.029e-009    -8.655    -8.693    -0.037     (0)  
-   CaH[13C]O[18O]O+  2.212e-009  2.029e-009    -8.655    -8.693    -0.037     (0)  
-   CaH[13C][18O]O2+  2.212e-009  2.029e-009    -8.655    -8.693    -0.037     (0)  
-   Ca[13C]O2[18O]  3.643e-010  3.649e-010    -9.438    -9.438     0.001     (0)  
-   H[13C][18O]O[18O]-  2.090e-010  1.912e-010    -9.680    -9.718    -0.039     (0)  
-   H[13C][18O]2O-  2.090e-010  1.912e-010    -9.680    -9.718    -0.039     (0)  
-   H[13C]O[18O]2-  2.090e-010  1.912e-010    -9.680    -9.718    -0.039     (0)  
-   [13C]O2[18O]-2  1.869e-010  1.309e-010    -9.728    -9.883    -0.155     (0)  
-[14C](-4)    0.000e+000
-   [14C]H4        0.000e+000  0.000e+000  -137.034  -137.033     0.001     (0)  
-[14C](4)     5.172e-016
-   H[14C]O3-      4.178e-016  3.823e-016   -15.379   -15.418    -0.039     (0)  
-   [14C]O2        8.694e-017  8.708e-017   -16.061   -16.060     0.001     (0)  
-   CaH[14C]O3+    8.823e-018  8.094e-018   -17.054   -17.092    -0.037     (0)  
-   H[14C][18O]O2-  8.336e-019  7.627e-019   -18.079   -18.118    -0.039     (0)  
-   H[14C]O[18O]O-  8.336e-019  7.627e-019   -18.079   -18.118    -0.039     (0)  
-   H[14C]O2[18O]-  8.336e-019  7.627e-019   -18.079   -18.118    -0.039     (0)  
-   Ca[14C]O3      4.837e-019  4.845e-019   -18.315   -18.315     0.001     (0)  
-   [14C]O[18O]    3.615e-019  3.621e-019   -18.442   -18.441     0.001     (0)  
-   [14C]O3-2      2.481e-019  1.738e-019   -18.605   -18.760    -0.155     (0)  
-   CaH[14C]O2[18O]+  1.760e-020  1.615e-020   -19.754   -19.792    -0.037     (0)  
-   CaH[14C][18O]O2+  1.760e-020  1.615e-020   -19.754   -19.792    -0.037     (0)  
-   CaH[14C]O[18O]O+  1.760e-020  1.615e-020   -19.754   -19.792    -0.037     (0)  
-   Ca[14C]O2[18O]  2.895e-021  2.900e-021   -20.538   -20.538     0.001     (0)  
-   H[14C][18O]2O-  1.663e-021  1.522e-021   -20.779   -20.818    -0.039     (0)  
-   H[14C][18O]O[18O]-  1.663e-021  1.522e-021   -20.779   -20.818    -0.039     (0)  
-   H[14C]O[18O]2-  1.663e-021  1.522e-021   -20.779   -20.818    -0.039     (0)  
-   [14C]O2[18O]-2  1.485e-021  1.040e-021   -20.828   -20.983    -0.155     (0)  
-[18O](-2)    1.109e-001
-   H2[18O]        1.108e-001  1.991e-003    -0.955    -2.701    -1.746     (0)  
-   HCO2[18O]-     9.384e-006  8.585e-006    -5.028    -5.066    -0.039     (0)  
-   HC[18O]O2-     9.384e-006  8.585e-006    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-     9.384e-006  8.585e-006    -5.028    -5.066    -0.039     (0)  
-   CO[18O]        4.141e-006  4.148e-006    -5.383    -5.382     0.001     (0)  
-   CaHCO2[18O]+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-[18O](0)     1.592e-016
-   O[18O]         1.589e-016  1.592e-016   -15.799   -15.798     0.001     (0)  
-   [18O]2         1.585e-019  1.588e-019   -18.800   -18.799     0.001     (0)  
-
-------------------------------Saturation indices-------------------------------
-
-	Phase               SI   log IAP   log K(298 K,   1 atm)
-
-	[13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
-	[13C]H4(g)     -123.07   -125.93   -2.86  [13C]H4
-	[13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
-	[13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
-	[14C][18O]2(g)  -19.96    -21.46   -1.50  [14C][18O]2
-	[14C]H4(g)     -134.17   -137.03   -2.86  [14C]H4
-	[14C]O2(g)      -14.59    -16.06   -1.47  [14C]O2
-	[14C]O[18O](g)  -16.97    -18.76   -1.79  [14C]O[18O]
-	[18O]2(g)       -16.51    -18.80   -2.29  [18O]2
-	C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
-	Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
-	Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
-	Ca[13C]O3(s)     -1.96      6.24    8.20  Ca[13C]O3
-	Ca[13C]O[18O]2(s)  -6.86      0.84    7.69  Ca[13C]O[18O]2
-	Ca[14C][18O]3(s) -21.12    -12.97    8.15  Ca[14C][18O]3
-	Ca[14C]O2[18O](s) -15.27     -7.57    7.70  Ca[14C]O2[18O]
-	Ca[14C]O3(s)    -13.06     -4.87    8.19  Ca[14C]O3
-	Ca[14C]O[18O]2(s) -17.96    -10.27    7.69  Ca[14C]O[18O]2
-	CaC[18O]3(s)     -8.07      0.09    8.16  CaC[18O]3
-	CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
-	CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
-	Calcite          -0.01     -8.49   -8.48  CaCO3
-	CH4(g)         -121.11   -123.97   -2.86  CH4
-	CO2(g)           -1.53     -3.00   -1.47  CO2
-	CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-	H2(g)           -36.34    -39.49   -3.15  H2
-	H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
-	H2O(g)           -1.51     -0.00    1.51  H2O
-	O2(g)           -10.51    -13.40   -2.89  O2
-	O[18O](g)       -13.21    -16.10   -2.89  O[18O]
-
-
-------------------
-End of simulation.
-------------------
-
--------------------------------------
-Reading input data for simulation 38.
--------------------------------------
-
-	USE solution 1	
-	USE solid_solution 1	
-	USE reaction 1	
-	SAVE solution 1	        
-	END	
------------------------------------------
-Beginning of batch-reaction calculations.
------------------------------------------
-
-Reaction step 1.
-
-Using solution 1.	Solution after simulation 37.
-Using solid solution assemblage 1.	With [14C]
-Using reaction 1.	
-
-Reaction 1.	
-
-	 5.000e-004 moles of the following reaction have been added:
-
-	                 Relative
-	Reactant            moles
-
-	CaCO2[18O](s)        0.00608
-	CaCO[18O]2(s)        0.00001
-	CaC[18O]3(s)         0.00000
-	Ca[13C]O2[18O](s)      0.00007
-	Ca[13C]O3(s)         0.01101
-	Ca[13C]O[18O]2(s)      0.00000
-	Ca[13C][18O]3(s)      0.00000
-	Calcite              0.98283
-
-	                 Relative
-	Element             moles
-	C                    0.98893
-	Ca                   1.00000
-	O                    2.99384
-	[13C]                0.01108
-	[18O]                0.00618
-
-----------------------------------User print-----------------------------------
-
-Calcite added:   1.5500e-002 
-
---------------------------------Solid solutions--------------------------------
-
-
-Solid solution                Component        Moles  Delta moles   Mole fract
-
-Calcite                                    5.00e-004
-                                Calcite    4.91e-004    4.91e-004    9.83e-001
-                          CaCO2[18O](s)    3.03e-006    3.03e-006    6.05e-003
-                          CaCO[18O]2(s)    6.21e-009    6.21e-009    1.24e-005
-                           CaC[18O]3(s)    4.25e-012    4.25e-012    8.50e-009
-                           Ca[13C]O3(s)    5.50e-006    5.50e-006    1.10e-002
-                      Ca[13C]O2[18O](s)    3.39e-008    3.39e-008    6.77e-005
-                      Ca[13C]O[18O]2(s)    6.95e-011    6.95e-011    1.39e-007
-                       Ca[13C][18O]3(s)    4.75e-014    4.75e-014    9.51e-011
-                           Ca[14C]O3(s)    4.04e-017    4.04e-017    8.08e-014
-                      Ca[14C]O2[18O](s)    2.49e-019    2.49e-019    4.97e-016
-                      Ca[14C]O[18O]2(s)    5.10e-022    5.10e-022    1.02e-018
-                       Ca[14C][18O]3(s)    3.49e-025    3.48e-025    6.98e-022
-
---------------------------------Isotope Ratios---------------------------------
-
-            Isotope Ratio	       Ratio	    Input Units
-
-     R(18O)              	1.99519e-003	        -4.9919  permil    
-     R(13C)              	1.11483e-002	        -2.8506  permil    
-     R(14C)              	8.15948e-014	          6.939  pmc       
-     R(18O) H2O(l)       	1.99519e-003	        -4.9934  permil    
-     R(18O) OH-          	1.92122e-003	        -41.881  permil    
-     R(18O) H3O+         	2.04132e-003	         18.014  permil    
-     R(18O) O2(aq)       	1.99519e-003	        -4.9934  permil    
-     R(13C) CO2(aq)      	1.10685e-002	        -9.9868  permil    
-     R(14C) CO2(aq)      	8.04302e-014	           6.84  pmc       
-     R(18O) CO2(aq)      	2.07915e-003	          36.88  permil    
-     R(18O) HCO3-        	1.99519e-003	        -4.9934  permil    
-     R(13C) HCO3-        	1.11648e-002	        -1.3738  permil    
-     R(14C) HCO3-        	8.18358e-014	         6.9595  pmc       
-     R(18O) CO3-2        	1.99519e-003	        -4.9934  permil    
-     R(13C) CO3-2        	1.11488e-002	        -2.8069  permil    
-     R(14C) CO3-2        	8.16011e-014	         6.9395  pmc       
-     R(18O) Calcite      	2.05263e-003	         23.653  permil    
-     R(13C) Calcite      	1.11870e-002	        0.60412  permil    
-     R(14C) Calcite      	8.21603e-014	         6.9871  pmc       
-
---------------------------------Isotope Alphas---------------------------------
-
-                                                              1000ln(Alpha)
-                                                         ----------------------
-     Isotope Ratio                   Solution alpha      Solution        25.0 C
-
-Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
-Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
-Alpha 18O O2(aq)/H2O(l)                           1  -2.2505e-009             0
-Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1   -4.774e-012             0
-Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
-Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1  -1.8996e-009             0
-Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
-Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
-Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
-Alpha 13C Calcite/CO2(aq)                    1.0107        10.641        10.641
-Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	C                5.840e-003  5.823e-003
-	Ca               2.451e-003  2.444e-003
-	[13C]            6.510e-005  6.491e-005
-	[14C]            4.765e-016  4.751e-016
-	[18O]            1.109e-001  1.106e-001
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   6.989      Charge balance
-                                       pe  =  11.193      Adjusted to redox equilibrium
-                        Activity of water  =   0.998
-                           Ionic strength  =  7.138e-003
-                       Mass of water (kg)  =  9.971e-001
-                 Total alkalinity (eq/kg)  =  4.902e-003
-                       Total CO2 (mol/kg)  =  5.840e-003
-                      Temperature (deg C)  =  25.00
-                  Electrical balance (eq)  = -3.094e-015
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  44
-                                  Total H  = 1.110126e+002
-                                  Total O  = 5.540996e+001
-
-----------------------------Distribution of species----------------------------
-
-                                               Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
-
-   H3O+           1.111e-007  1.027e-007    -6.954    -6.989    -0.034     (0)  
-   OH-            1.063e-007  9.713e-008    -6.973    -7.013    -0.039     (0)  
-   H2O            5.556e+001  9.980e-001     1.745    -0.001     0.000     18.07
-C(-4)        0.000e+000
-   CH4            0.000e+000  0.000e+000  -124.053  -124.052     0.001     (0)  
-C(4)         5.840e-003
-   HCO3-          4.703e-003  4.303e-003    -2.328    -2.366    -0.039     (0)  
-   CO2            9.958e-004  9.974e-004    -3.002    -3.001     0.001     (0)  
-   CaHCO3+        9.932e-005  9.111e-005    -4.003    -4.040    -0.037     (0)  
-   HCO2[18O]-     9.384e-006  8.585e-006    -5.028    -5.066    -0.039     (0)  
-   HC[18O]O2-     9.384e-006  8.585e-006    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-     9.384e-006  8.585e-006    -5.028    -5.066    -0.039     (0)  
-   CaCO3          5.461e-006  5.470e-006    -5.263    -5.262     0.001     (0)  
-   CO[18O]        4.141e-006  4.148e-006    -5.383    -5.382     0.001     (0)  
-   CO3-2          2.801e-006  1.962e-006    -5.553    -5.707    -0.155     (0)  
-   CaHCO2[18O]+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaCO2[18O]     3.268e-008  3.274e-008    -7.486    -7.485     0.001     (0)  
-   HC[18O]O[18O]-  1.872e-008  1.713e-008    -7.728    -7.766    -0.039     (0)  
-   HCO[18O]2-     1.872e-008  1.713e-008    -7.728    -7.766    -0.039     (0)  
-   HC[18O]2O-     1.872e-008  1.713e-008    -7.728    -7.766    -0.039     (0)  
-   CO2[18O]-2     1.677e-008  1.175e-008    -7.776    -7.930    -0.155     (0)  
-Ca           2.451e-003
-   Ca+2           2.345e-003  1.659e-003    -2.630    -2.780    -0.150     (0)  
-   CaHCO3+        9.932e-005  9.111e-005    -4.003    -4.040    -0.037     (0)  
-   CaCO3          5.461e-006  5.470e-006    -5.263    -5.262     0.001     (0)  
-   CaH[13C]O3+    1.109e-006  1.017e-006    -5.955    -5.993    -0.037     (0)  
-   CaHCO2[18O]+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   Ca[13C]O3      6.088e-008  6.098e-008    -7.216    -7.215     0.001     (0)  
-   CaCO2[18O]     3.268e-008  3.274e-008    -7.486    -7.485     0.001     (0)  
-H(0)         6.160e-040
-   H2             3.080e-040  3.085e-040   -39.511   -39.511     0.001     (0)  
-O(0)         8.746e-014
-   O2             4.356e-014  4.363e-014   -13.361   -13.360     0.001     (0)  
-   O[18O]         1.738e-016  1.741e-016   -15.760   -15.759     0.001     (0)  
-[13C](-4)    0.000e+000
-   [13C]H4        0.000e+000  0.000e+000  -126.009  -126.008     0.001     (0)  
-[13C](4)     6.510e-005
-   H[13C]O3-      5.251e-005  4.804e-005    -4.280    -4.318    -0.039     (0)  
-   [13C]O2        1.102e-005  1.104e-005    -4.958    -4.957     0.001     (0)  
-   CaH[13C]O3+    1.109e-006  1.017e-006    -5.955    -5.993    -0.037     (0)  
-   H[13C]O2[18O]-  1.048e-007  9.586e-008    -6.980    -7.018    -0.039     (0)  
-   H[13C][18O]O2-  1.048e-007  9.586e-008    -6.980    -7.018    -0.039     (0)  
-   H[13C]O[18O]O-  1.048e-007  9.586e-008    -6.980    -7.018    -0.039     (0)  
-   Ca[13C]O3      6.088e-008  6.098e-008    -7.216    -7.215     0.001     (0)  
-   [13C]O[18O]    4.583e-008  4.591e-008    -7.339    -7.338     0.001     (0)  
-   [13C]O3-2      3.123e-008  2.188e-008    -7.505    -7.660    -0.155     (0)  
-   CaH[13C]O[18O]O+  2.213e-009  2.030e-009    -8.655    -8.693    -0.037     (0)  
-   CaH[13C][18O]O2+  2.213e-009  2.030e-009    -8.655    -8.693    -0.037     (0)  
-   CaH[13C]O2[18O]+  2.213e-009  2.030e-009    -8.655    -8.693    -0.037     (0)  
-   Ca[13C]O2[18O]  3.644e-010  3.650e-010    -9.438    -9.438     0.001     (0)  
-   H[13C][18O]O[18O]-  2.090e-010  1.912e-010    -9.680    -9.718    -0.039     (0)  
-   H[13C][18O]2O-  2.090e-010  1.912e-010    -9.680    -9.718    -0.039     (0)  
-   H[13C]O[18O]2-  2.090e-010  1.912e-010    -9.680    -9.718    -0.039     (0)  
-   [13C]O2[18O]-2  1.869e-010  1.310e-010    -9.728    -9.883    -0.155     (0)  
-[14C](-4)    0.000e+000
-   [14C]H4        0.000e+000  0.000e+000  -137.147  -137.147     0.001     (0)  
-[14C](4)     4.765e-016
-   H[14C]O3-      3.849e-016  3.521e-016   -15.415   -15.453    -0.039     (0)  
-   [14C]O2        8.009e-017  8.022e-017   -16.096   -16.096     0.001     (0)  
-   CaH[14C]O3+    8.128e-018  7.456e-018   -17.090   -17.127    -0.037     (0)  
-   H[14C][18O]O2-  7.680e-019  7.026e-019   -18.115   -18.153    -0.039     (0)  
-   H[14C]O[18O]O-  7.680e-019  7.026e-019   -18.115   -18.153    -0.039     (0)  
-   H[14C]O2[18O]-  7.680e-019  7.026e-019   -18.115   -18.153    -0.039     (0)  
-   Ca[14C]O3      4.456e-019  4.463e-019   -18.351   -18.350     0.001     (0)  
-   [14C]O[18O]    3.330e-019  3.336e-019   -18.477   -18.477     0.001     (0)  
-   [14C]O3-2      2.286e-019  1.601e-019   -18.641   -18.796    -0.155     (0)  
-   CaH[14C]O2[18O]+  1.622e-020  1.488e-020   -19.790   -19.827    -0.037     (0)  
-   CaH[14C][18O]O2+  1.622e-020  1.488e-020   -19.790   -19.827    -0.037     (0)  
-   CaH[14C]O[18O]O+  1.622e-020  1.488e-020   -19.790   -19.827    -0.037     (0)  
-   Ca[14C]O2[18O]  2.667e-021  2.671e-021   -20.574   -20.573     0.001     (0)  
-   H[14C][18O]O[18O]-  1.532e-021  1.402e-021   -20.815   -20.853    -0.039     (0)  
-   H[14C]O[18O]2-  1.532e-021  1.402e-021   -20.815   -20.853    -0.039     (0)  
-   H[14C][18O]2O-  1.532e-021  1.402e-021   -20.815   -20.853    -0.039     (0)  
-   [14C]O2[18O]-2  1.368e-021  9.585e-022   -20.864   -21.018    -0.155     (0)  
-[18O](-2)    1.109e-001
-   H2[18O]        1.108e-001  1.991e-003    -0.955    -2.701    -1.746     (0)  
-   HCO2[18O]-     9.384e-006  8.585e-006    -5.028    -5.066    -0.039     (0)  
-   HC[18O]O2-     9.384e-006  8.585e-006    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-     9.384e-006  8.585e-006    -5.028    -5.066    -0.039     (0)  
-   CO[18O]        4.141e-006  4.148e-006    -5.383    -5.382     0.001     (0)  
-   CaHCO2[18O]+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-[18O](0)     1.742e-016
-   O[18O]         1.738e-016  1.741e-016   -15.760   -15.759     0.001     (0)  
-   [18O]2         1.734e-019  1.737e-019   -18.761   -18.760     0.001     (0)  
-
-------------------------------Saturation indices-------------------------------
-
-	Phase               SI   log IAP   log K(298 K,   1 atm)
-
-	[13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
-	[13C]H4(g)     -123.15   -126.01   -2.86  [13C]H4
-	[13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
-	[13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
-	[14C][18O]2(g)  -19.99    -21.50   -1.50  [14C][18O]2
-	[14C]H4(g)     -134.29   -137.15   -2.86  [14C]H4
-	[14C]O2(g)      -14.63    -16.10   -1.47  [14C]O2
-	[14C]O[18O](g)  -17.01    -18.80   -1.79  [14C]O[18O]
-	[18O]2(g)       -16.47    -18.76   -2.29  [18O]2
-	C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
-	Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
-	Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
-	Ca[13C]O3(s)     -1.96      6.24    8.20  Ca[13C]O3
-	Ca[13C]O[18O]2(s)  -6.86      0.84    7.69  Ca[13C]O[18O]2
-	Ca[14C][18O]3(s) -21.16    -13.00    8.15  Ca[14C][18O]3
-	Ca[14C]O2[18O](s) -15.30     -7.60    7.70  Ca[14C]O2[18O]
-	Ca[14C]O3(s)    -13.09     -4.90    8.19  Ca[14C]O3
-	Ca[14C]O[18O]2(s) -17.99    -10.30    7.69  Ca[14C]O[18O]2
-	CaC[18O]3(s)     -8.07      0.09    8.16  CaC[18O]3
-	CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
-	CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
-	Calcite          -0.01     -8.49   -8.48  CaCO3
-	CH4(g)         -121.19   -124.05   -2.86  CH4
-	CO2(g)           -1.53     -3.00   -1.47  CO2
-	CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-	H2(g)           -36.36    -39.51   -3.15  H2
-	H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
-	H2O(g)           -1.51     -0.00    1.51  H2O
-	O2(g)           -10.47    -13.36   -2.89  O2
-	O[18O](g)       -13.17    -16.06   -2.89  O[18O]
-
-
-------------------
-End of simulation.
-------------------
-
--------------------------------------
-Reading input data for simulation 39.
--------------------------------------
-
-	USE solution 1	
-	USE solid_solution 1	
-	USE reaction 1	
-	SAVE solution 1	        
-	END	
------------------------------------------
-Beginning of batch-reaction calculations.
------------------------------------------
-
-Reaction step 1.
-
-Using solution 1.	Solution after simulation 38.
-Using solid solution assemblage 1.	With [14C]
-Using reaction 1.	
-
-Reaction 1.	
-
-	 5.000e-004 moles of the following reaction have been added:
-
-	                 Relative
-	Reactant            moles
-
-	CaCO2[18O](s)        0.00608
-	CaCO[18O]2(s)        0.00001
-	CaC[18O]3(s)         0.00000
-	Ca[13C]O2[18O](s)      0.00007
-	Ca[13C]O3(s)         0.01101
-	Ca[13C]O[18O]2(s)      0.00000
-	Ca[13C][18O]3(s)      0.00000
-	Calcite              0.98283
-
-	                 Relative
-	Element             moles
-	C                    0.98893
-	Ca                   1.00000
-	O                    2.99384
-	[13C]                0.01108
-	[18O]                0.00618
-
-----------------------------------User print-----------------------------------
-
-Calcite added:   1.6000e-002 
-
---------------------------------Solid solutions--------------------------------
-
-
-Solid solution                Component        Moles  Delta moles   Mole fract
-
-Calcite                                    5.00e-004
-                                Calcite    4.91e-004    4.91e-004    9.83e-001
-                          CaCO2[18O](s)    3.03e-006    3.03e-006    6.05e-003
-                          CaCO[18O]2(s)    6.21e-009    6.21e-009    1.24e-005
-                           CaC[18O]3(s)    4.25e-012    4.25e-012    8.50e-009
-                           Ca[13C]O3(s)    5.50e-006    5.50e-006    1.10e-002
-                      Ca[13C]O2[18O](s)    3.39e-008    3.39e-008    6.77e-005
-                      Ca[13C]O[18O]2(s)    6.95e-011    6.95e-011    1.39e-007
-                       Ca[13C][18O]3(s)    4.76e-014    4.76e-014    9.51e-011
-                           Ca[14C]O3(s)    3.72e-017    3.72e-017    7.44e-014
-                      Ca[14C]O2[18O](s)    2.29e-019    2.29e-019    4.58e-016
-                      Ca[14C]O[18O]2(s)    4.70e-022    4.70e-022    9.40e-019
-                       Ca[14C][18O]3(s)    3.22e-025    3.21e-025    6.43e-022
-
---------------------------------Isotope Ratios---------------------------------
-
-            Isotope Ratio	       Ratio	    Input Units
-
-     R(18O)              	1.99519e-003	        -4.9918  permil    
-     R(13C)              	1.11496e-002	        -2.7358  permil    
-     R(14C)              	7.51675e-014	         6.3924  pmc       
-     R(18O) H2O(l)       	1.99519e-003	        -4.9933  permil    
-     R(18O) OH-          	1.92122e-003	        -41.881  permil    
-     R(18O) H3O+         	2.04132e-003	         18.015  permil    
-     R(18O) O2(aq)       	1.99519e-003	        -4.9933  permil    
-     R(13C) CO2(aq)      	1.10698e-002	        -9.8728  permil    
-     R(14C) CO2(aq)      	7.40947e-014	         6.3012  pmc       
-     R(18O) CO2(aq)      	2.07915e-003	         36.881  permil    
-     R(18O) HCO3-        	1.99519e-003	        -4.9933  permil    
-     R(13C) HCO3-        	1.11661e-002	        -1.2588  permil    
-     R(14C) HCO3-        	7.53895e-014	         6.4113  pmc       
-     R(18O) CO3-2        	1.99519e-003	        -4.9933  permil    
-     R(13C) CO3-2        	1.11501e-002	        -2.6921  permil    
-     R(14C) CO3-2        	7.51733e-014	         6.3929  pmc       
-     R(18O) Calcite      	2.05263e-003	         23.653  permil    
-     R(13C) Calcite      	1.11882e-002	        0.71937  permil    
-     R(14C) Calcite      	7.56884e-014	         6.4367  pmc       
-
---------------------------------Isotope Alphas---------------------------------
-
-                                                              1000ln(Alpha)
-                                                         ----------------------
-     Isotope Ratio                   Solution alpha      Solution        25.0 C
-
-Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
-Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
-Alpha 18O O2(aq)/H2O(l)                           1  -2.2802e-009             0
-Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1  -1.5543e-012             0
-Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
-Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1  -1.7474e-009             0
-Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
-Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
-Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
-Alpha 13C Calcite/CO2(aq)                    1.0107        10.641        10.641
-Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	C                5.840e-003  5.823e-003
-	Ca               2.451e-003  2.444e-003
-	[13C]            6.511e-005  6.492e-005
-	[14C]            4.390e-016  4.377e-016
-	[18O]            1.109e-001  1.106e-001
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   6.989      Charge balance
-                                       pe  =  11.232      Adjusted to redox equilibrium
-                        Activity of water  =   0.998
-                           Ionic strength  =  7.138e-003
-                       Mass of water (kg)  =  9.971e-001
-                 Total alkalinity (eq/kg)  =  4.902e-003
-                       Total CO2 (mol/kg)  =  5.840e-003
-                      Temperature (deg C)  =  25.00
-                  Electrical balance (eq)  = -3.096e-015
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  24
-                                  Total H  = 1.110126e+002
-                                  Total O  = 5.540996e+001
-
-----------------------------Distribution of species----------------------------
-
-                                               Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
-
-   H3O+           1.111e-007  1.027e-007    -6.954    -6.989    -0.034     (0)  
-   OH-            1.063e-007  9.713e-008    -6.973    -7.013    -0.039     (0)  
-   H2O            5.556e+001  9.980e-001     1.745    -0.001     0.000     18.07
-C(-4)        0.000e+000
-   CH4            0.000e+000  0.000e+000  -124.366  -124.365     0.001     (0)  
-C(4)         5.840e-003
-   HCO3-          4.703e-003  4.303e-003    -2.328    -2.366    -0.039     (0)  
-   CO2            9.958e-004  9.974e-004    -3.002    -3.001     0.001     (0)  
-   CaHCO3+        9.932e-005  9.111e-005    -4.003    -4.040    -0.037     (0)  
-   HC[18O]O2-     9.384e-006  8.585e-006    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-     9.384e-006  8.585e-006    -5.028    -5.066    -0.039     (0)  
-   HCO2[18O]-     9.384e-006  8.585e-006    -5.028    -5.066    -0.039     (0)  
-   CaCO3          5.461e-006  5.470e-006    -5.263    -5.262     0.001     (0)  
-   CO[18O]        4.141e-006  4.148e-006    -5.383    -5.382     0.001     (0)  
-   CO3-2          2.801e-006  1.962e-006    -5.553    -5.707    -0.155     (0)  
-   CaHCO2[18O]+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaCO2[18O]     3.268e-008  3.274e-008    -7.486    -7.485     0.001     (0)  
-   HC[18O]O[18O]-  1.872e-008  1.713e-008    -7.728    -7.766    -0.039     (0)  
-   HCO[18O]2-     1.872e-008  1.713e-008    -7.728    -7.766    -0.039     (0)  
-   HC[18O]2O-     1.872e-008  1.713e-008    -7.728    -7.766    -0.039     (0)  
-   CO2[18O]-2     1.677e-008  1.175e-008    -7.776    -7.930    -0.155     (0)  
-Ca           2.451e-003
-   Ca+2           2.345e-003  1.659e-003    -2.630    -2.780    -0.150     (0)  
-   CaHCO3+        9.932e-005  9.111e-005    -4.003    -4.040    -0.037     (0)  
-   CaCO3          5.461e-006  5.470e-006    -5.263    -5.262     0.001     (0)  
-   CaH[13C]O3+    1.109e-006  1.017e-006    -5.955    -5.993    -0.037     (0)  
-   CaHCO2[18O]+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   Ca[13C]O3      6.089e-008  6.099e-008    -7.215    -7.215     0.001     (0)  
-   CaCO2[18O]     3.268e-008  3.274e-008    -7.486    -7.485     0.001     (0)  
-H(0)         5.145e-040
-   H2             2.572e-040  2.577e-040   -39.590   -39.589     0.001     (0)  
-O(0)         1.254e-013
-   O2             6.243e-014  6.253e-014   -13.205   -13.204     0.001     (0)  
-   O[18O]         2.491e-016  2.495e-016   -15.604   -15.603     0.001     (0)  
-[13C](-4)    0.000e+000
-   [13C]H4        0.000e+000  0.000e+000  -126.321  -126.321     0.001     (0)  
-[13C](4)     6.511e-005
-   H[13C]O3-      5.252e-005  4.805e-005    -4.280    -4.318    -0.039     (0)  
-   [13C]O2        1.102e-005  1.104e-005    -4.958    -4.957     0.001     (0)  
-   CaH[13C]O3+    1.109e-006  1.017e-006    -5.955    -5.993    -0.037     (0)  
-   H[13C][18O]O2-  1.048e-007  9.587e-008    -6.980    -7.018    -0.039     (0)  
-   H[13C]O[18O]O-  1.048e-007  9.587e-008    -6.980    -7.018    -0.039     (0)  
-   H[13C]O2[18O]-  1.048e-007  9.587e-008    -6.980    -7.018    -0.039     (0)  
-   Ca[13C]O3      6.089e-008  6.099e-008    -7.215    -7.215     0.001     (0)  
-   [13C]O[18O]    4.584e-008  4.591e-008    -7.339    -7.338     0.001     (0)  
-   [13C]O3-2      3.123e-008  2.188e-008    -7.505    -7.660    -0.155     (0)  
-   CaH[13C][18O]O2+  2.213e-009  2.030e-009    -8.655    -8.693    -0.037     (0)  
-   CaH[13C]O2[18O]+  2.213e-009  2.030e-009    -8.655    -8.693    -0.037     (0)  
-   CaH[13C]O[18O]O+  2.213e-009  2.030e-009    -8.655    -8.693    -0.037     (0)  
-   Ca[13C]O2[18O]  3.644e-010  3.650e-010    -9.438    -9.438     0.001     (0)  
-   H[13C][18O]O[18O]-  2.091e-010  1.913e-010    -9.680    -9.718    -0.039     (0)  
-   H[13C][18O]2O-  2.091e-010  1.913e-010    -9.680    -9.718    -0.039     (0)  
-   H[13C]O[18O]2-  2.091e-010  1.913e-010    -9.680    -9.718    -0.039     (0)  
-   [13C]O2[18O]-2  1.869e-010  1.310e-010    -9.728    -9.883    -0.155     (0)  
-[14C](-4)    0.000e+000
-   [14C]H4        0.000e+000  0.000e+000  -137.496  -137.495     0.001     (0)  
-[14C](4)     4.390e-016
-   H[14C]O3-      3.546e-016  3.244e-016   -15.450   -15.489    -0.039     (0)  
-   [14C]O2        7.378e-017  7.390e-017   -16.132   -16.131     0.001     (0)  
-   CaH[14C]O3+    7.488e-018  6.869e-018   -17.126   -17.163    -0.037     (0)  
-   H[14C][18O]O2-  7.075e-019  6.473e-019   -18.150   -18.189    -0.039     (0)  
-   H[14C]O[18O]O-  7.075e-019  6.473e-019   -18.150   -18.189    -0.039     (0)  
-   H[14C]O2[18O]-  7.075e-019  6.473e-019   -18.150   -18.189    -0.039     (0)  
-   Ca[14C]O3      4.105e-019  4.112e-019   -18.387   -18.386     0.001     (0)  
-   [14C]O[18O]    3.068e-019  3.073e-019   -18.513   -18.512     0.001     (0)  
-   [14C]O3-2      2.106e-019  1.475e-019   -18.677   -18.831    -0.155     (0)  
-   CaH[14C]O2[18O]+  1.494e-020  1.370e-020   -19.826   -19.863    -0.037     (0)  
-   CaH[14C][18O]O2+  1.494e-020  1.370e-020   -19.826   -19.863    -0.037     (0)  
-   CaH[14C]O[18O]O+  1.494e-020  1.370e-020   -19.826   -19.863    -0.037     (0)  
-   Ca[14C]O2[18O]  2.457e-021  2.461e-021   -20.610   -20.609     0.001     (0)  
-   H[14C]O[18O]2-  1.412e-021  1.291e-021   -20.850   -20.889    -0.039     (0)  
-   H[14C][18O]2O-  1.412e-021  1.291e-021   -20.850   -20.889    -0.039     (0)  
-   H[14C][18O]O[18O]-  1.412e-021  1.291e-021   -20.850   -20.889    -0.039     (0)  
-   [14C]O2[18O]-2  1.260e-021  8.830e-022   -20.899   -21.054    -0.155     (0)  
-[18O](-2)    1.109e-001
-   H2[18O]        1.108e-001  1.991e-003    -0.955    -2.701    -1.746     (0)  
-   HCO2[18O]-     9.384e-006  8.585e-006    -5.028    -5.066    -0.039     (0)  
-   HC[18O]O2-     9.384e-006  8.585e-006    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-     9.384e-006  8.585e-006    -5.028    -5.066    -0.039     (0)  
-   CO[18O]        4.141e-006  4.148e-006    -5.383    -5.382     0.001     (0)  
-   CaHCO2[18O]+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-[18O](0)     2.496e-016
-   O[18O]         2.491e-016  2.495e-016   -15.604   -15.603     0.001     (0)  
-   [18O]2         2.485e-019  2.489e-019   -18.605   -18.604     0.001     (0)  
-
-------------------------------Saturation indices-------------------------------
-
-	Phase               SI   log IAP   log K(298 K,   1 atm)
-
-	[13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
-	[13C]H4(g)     -123.46   -126.32   -2.86  [13C]H4
-	[13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
-	[13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
-	[14C][18O]2(g)  -20.03    -21.53   -1.50  [14C][18O]2
-	[14C]H4(g)     -134.64   -137.50   -2.86  [14C]H4
-	[14C]O2(g)      -14.66    -16.13   -1.47  [14C]O2
-	[14C]O[18O](g)  -17.04    -18.83   -1.79  [14C]O[18O]
-	[18O]2(g)       -16.31    -18.60   -2.29  [18O]2
-	C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
-	Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
-	Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
-	Ca[13C]O3(s)     -1.96      6.24    8.20  Ca[13C]O3
-	Ca[13C]O[18O]2(s)  -6.86      0.84    7.69  Ca[13C]O[18O]2
-	Ca[14C][18O]3(s) -21.19    -13.04    8.15  Ca[14C][18O]3
-	Ca[14C]O2[18O](s) -15.34     -7.64    7.70  Ca[14C]O2[18O]
-	Ca[14C]O3(s)    -13.13     -4.94    8.19  Ca[14C]O3
-	Ca[14C]O[18O]2(s) -18.03    -10.34    7.69  Ca[14C]O[18O]2
-	CaC[18O]3(s)     -8.07      0.09    8.16  CaC[18O]3
-	CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
-	CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
-	Calcite          -0.01     -8.49   -8.48  CaCO3
-	CH4(g)         -121.50   -124.36   -2.86  CH4
-	CO2(g)           -1.53     -3.00   -1.47  CO2
-	CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-	H2(g)           -36.44    -39.59   -3.15  H2
-	H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
-	H2O(g)           -1.51     -0.00    1.51  H2O
-	O2(g)           -10.31    -13.20   -2.89  O2
-	O[18O](g)       -13.01    -15.90   -2.89  O[18O]
-
-
-------------------
-End of simulation.
-------------------
-
--------------------------------------
-Reading input data for simulation 40.
--------------------------------------
-
-	USE solution 1	
-	USE solid_solution 1	
-	USE reaction 1	
-	SAVE solution 1	        
-	END	
------------------------------------------
-Beginning of batch-reaction calculations.
------------------------------------------
-
-Reaction step 1.
-
-Using solution 1.	Solution after simulation 39.
-Using solid solution assemblage 1.	With [14C]
-Using reaction 1.	
-
-Reaction 1.	
-
-	 5.000e-004 moles of the following reaction have been added:
-
-	                 Relative
-	Reactant            moles
-
-	CaCO2[18O](s)        0.00608
-	CaCO[18O]2(s)        0.00001
-	CaC[18O]3(s)         0.00000
-	Ca[13C]O2[18O](s)      0.00007
-	Ca[13C]O3(s)         0.01101
-	Ca[13C]O[18O]2(s)      0.00000
-	Ca[13C][18O]3(s)      0.00000
-	Calcite              0.98283
-
-	                 Relative
-	Element             moles
-	C                    0.98893
-	Ca                   1.00000
-	O                    2.99384
-	[13C]                0.01108
-	[18O]                0.00618
-
-----------------------------------User print-----------------------------------
-
-Calcite added:   1.6500e-002 
-
---------------------------------Solid solutions--------------------------------
-
-
-Solid solution                Component        Moles  Delta moles   Mole fract
-
-Calcite                                    5.00e-004
-                                Calcite    4.91e-004    4.91e-004    9.83e-001
-                          CaCO2[18O](s)    3.03e-006    3.03e-006    6.05e-003
-                          CaCO[18O]2(s)    6.21e-009    6.21e-009    1.24e-005
-                           CaC[18O]3(s)    4.25e-012    4.25e-012    8.50e-009
-                           Ca[13C]O3(s)    5.50e-006    5.50e-006    1.10e-002
-                      Ca[13C]O2[18O](s)    3.39e-008    3.39e-008    6.77e-005
-                      Ca[13C]O[18O]2(s)    6.95e-011    6.95e-011    1.39e-007
-                       Ca[13C][18O]3(s)    4.76e-014    4.76e-014    9.51e-011
-                           Ca[14C]O3(s)    3.43e-017    3.43e-017    6.85e-014
-                      Ca[14C]O2[18O](s)    2.11e-019    2.11e-019    4.22e-016
-                      Ca[14C]O[18O]2(s)    4.33e-022    4.33e-022    8.66e-019
-                       Ca[14C][18O]3(s)    2.96e-025    2.95e-025    5.93e-022
-
---------------------------------Isotope Ratios---------------------------------
-
-            Isotope Ratio	       Ratio	    Input Units
-
-     R(18O)              	1.99519e-003	        -4.9916  permil    
-     R(13C)              	1.11508e-002	        -2.6299  permil    
-     R(14C)              	6.92465e-014	         5.8889  pmc       
-     R(18O) H2O(l)       	1.99519e-003	        -4.9932  permil    
-     R(18O) OH-          	1.92122e-003	         -41.88  permil    
-     R(18O) H3O+         	2.04132e-003	         18.015  permil    
-     R(18O) O2(aq)       	1.99519e-003	        -4.9932  permil    
-     R(13C) CO2(aq)      	1.10710e-002	        -9.7677  permil    
-     R(14C) CO2(aq)      	6.82581e-014	         5.8048  pmc       
-     R(18O) CO2(aq)      	2.07915e-003	         36.881  permil    
-     R(18O) HCO3-        	1.99519e-003	        -4.9932  permil    
-     R(13C) HCO3-        	1.11673e-002	        -1.1528  permil    
-     R(14C) HCO3-        	6.94510e-014	         5.9063  pmc       
-     R(18O) CO3-2        	1.99519e-003	        -4.9932  permil    
-     R(13C) CO3-2        	1.11513e-002	        -2.5862  permil    
-     R(14C) CO3-2        	6.92518e-014	         5.8893  pmc       
-     R(18O) Calcite      	2.05263e-003	         23.653  permil    
-     R(13C) Calcite      	1.11894e-002	        0.82557  permil    
-     R(14C) Calcite      	6.97264e-014	         5.9297  pmc       
-
---------------------------------Isotope Alphas---------------------------------
-
-                                                              1000ln(Alpha)
-                                                         ----------------------
-     Isotope Ratio                   Solution alpha      Solution        25.0 C
-
-Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
-Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
-Alpha 18O O2(aq)/H2O(l)                           1  -2.2773e-009             0
-Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1  -2.4425e-012             0
-Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
-Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1  -1.6598e-009             0
-Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
-Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
-Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
-Alpha 13C Calcite/CO2(aq)                    1.0107        10.641        10.641
-Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	C                5.840e-003  5.823e-003
-	Ca               2.451e-003  2.444e-003
-	[13C]            6.512e-005  6.493e-005
-	[14C]            4.044e-016  4.032e-016
-	[18O]            1.109e-001  1.106e-001
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   6.989      Charge balance
-                                       pe  =  11.249      Adjusted to redox equilibrium
-                        Activity of water  =   0.998
-                           Ionic strength  =  7.138e-003
-                       Mass of water (kg)  =  9.971e-001
-                 Total alkalinity (eq/kg)  =  4.902e-003
-                       Total CO2 (mol/kg)  =  5.840e-003
-                      Temperature (deg C)  =  25.00
-                  Electrical balance (eq)  = -3.093e-015
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  33
-                                  Total H  = 1.110126e+002
-                                  Total O  = 5.540996e+001
-
-----------------------------Distribution of species----------------------------
-
-                                               Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
-
-   H3O+           1.111e-007  1.027e-007    -6.954    -6.989    -0.034     (0)  
-   OH-            1.063e-007  9.713e-008    -6.973    -7.013    -0.039     (0)  
-   H2O            5.556e+001  9.980e-001     1.745    -0.001     0.000     18.07
-C(-4)        0.000e+000
-   CH4            0.000e+000  0.000e+000  -124.502  -124.501     0.001     (0)  
-C(4)         5.840e-003
-   HCO3-          4.703e-003  4.303e-003    -2.328    -2.366    -0.039     (0)  
-   CO2            9.958e-004  9.974e-004    -3.002    -3.001     0.001     (0)  
-   CaHCO3+        9.932e-005  9.111e-005    -4.003    -4.040    -0.037     (0)  
-   HCO[18O]O-     9.384e-006  8.585e-006    -5.028    -5.066    -0.039     (0)  
-   HCO2[18O]-     9.384e-006  8.585e-006    -5.028    -5.066    -0.039     (0)  
-   HC[18O]O2-     9.384e-006  8.585e-006    -5.028    -5.066    -0.039     (0)  
-   CaCO3          5.461e-006  5.470e-006    -5.263    -5.262     0.001     (0)  
-   CO[18O]        4.141e-006  4.148e-006    -5.383    -5.382     0.001     (0)  
-   CO3-2          2.801e-006  1.962e-006    -5.553    -5.707    -0.155     (0)  
-   CaHCO2[18O]+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaCO2[18O]     3.268e-008  3.274e-008    -7.486    -7.485     0.001     (0)  
-   HC[18O]O[18O]-  1.872e-008  1.713e-008    -7.728    -7.766    -0.039     (0)  
-   HCO[18O]2-     1.872e-008  1.713e-008    -7.728    -7.766    -0.039     (0)  
-   HC[18O]2O-     1.872e-008  1.713e-008    -7.728    -7.766    -0.039     (0)  
-   CO2[18O]-2     1.677e-008  1.175e-008    -7.776    -7.930    -0.155     (0)  
-Ca           2.451e-003
-   Ca+2           2.345e-003  1.659e-003    -2.630    -2.780    -0.150     (0)  
-   CaHCO3+        9.932e-005  9.111e-005    -4.003    -4.040    -0.037     (0)  
-   CaCO3          5.461e-006  5.470e-006    -5.263    -5.262     0.001     (0)  
-   CaH[13C]O3+    1.109e-006  1.017e-006    -5.955    -5.992    -0.037     (0)  
-   CaHCO2[18O]+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   Ca[13C]O3      6.089e-008  6.099e-008    -7.215    -7.215     0.001     (0)  
-   CaCO2[18O]     3.268e-008  3.274e-008    -7.486    -7.485     0.001     (0)  
-H(0)         4.756e-040
-   H2             2.378e-040  2.382e-040   -39.624   -39.623     0.001     (0)  
-O(0)         1.467e-013
-   O2             7.306e-014  7.318e-014   -13.136   -13.136     0.001     (0)  
-   O[18O]         2.916e-016  2.920e-016   -15.535   -15.535     0.001     (0)  
-[13C](-4)    0.000e+000
-   [13C]H4        0.000e+000  0.000e+000  -126.458  -126.457     0.001     (0)  
-[13C](4)     6.512e-005
-   H[13C]O3-      5.253e-005  4.805e-005    -4.280    -4.318    -0.039     (0)  
-   [13C]O2        1.102e-005  1.104e-005    -4.958    -4.957     0.001     (0)  
-   CaH[13C]O3+    1.109e-006  1.017e-006    -5.955    -5.992    -0.037     (0)  
-   H[13C]O[18O]O-  1.048e-007  9.588e-008    -6.980    -7.018    -0.039     (0)  
-   H[13C]O2[18O]-  1.048e-007  9.588e-008    -6.980    -7.018    -0.039     (0)  
-   H[13C][18O]O2-  1.048e-007  9.588e-008    -6.980    -7.018    -0.039     (0)  
-   Ca[13C]O3      6.089e-008  6.099e-008    -7.215    -7.215     0.001     (0)  
-   [13C]O[18O]    4.584e-008  4.592e-008    -7.339    -7.338     0.001     (0)  
-   [13C]O3-2      3.124e-008  2.188e-008    -7.505    -7.660    -0.155     (0)  
-   CaH[13C]O2[18O]+  2.213e-009  2.030e-009    -8.655    -8.692    -0.037     (0)  
-   CaH[13C]O[18O]O+  2.213e-009  2.030e-009    -8.655    -8.692    -0.037     (0)  
-   CaH[13C][18O]O2+  2.213e-009  2.030e-009    -8.655    -8.692    -0.037     (0)  
-   Ca[13C]O2[18O]  3.645e-010  3.651e-010    -9.438    -9.438     0.001     (0)  
-   H[13C][18O]O[18O]-  2.091e-010  1.913e-010    -9.680    -9.718    -0.039     (0)  
-   H[13C][18O]2O-  2.091e-010  1.913e-010    -9.680    -9.718    -0.039     (0)  
-   H[13C]O[18O]2-  2.091e-010  1.913e-010    -9.680    -9.718    -0.039     (0)  
-   [13C]O2[18O]-2  1.870e-010  1.310e-010    -9.728    -9.883    -0.155     (0)  
-[14C](-4)    0.000e+000
-   [14C]H4        0.000e+000  0.000e+000  -137.668  -137.667     0.001     (0)  
-[14C](4)     4.044e-016
-   H[14C]O3-      3.267e-016  2.989e-016   -15.486   -15.525    -0.039     (0)  
-   [14C]O2        6.797e-017  6.808e-017   -16.168   -16.167     0.001     (0)  
-   CaH[14C]O3+    6.898e-018  6.328e-018   -17.161   -17.199    -0.037     (0)  
-   H[14C][18O]O2-  6.518e-019  5.963e-019   -18.186   -18.225    -0.039     (0)  
-   H[14C]O[18O]O-  6.518e-019  5.963e-019   -18.186   -18.225    -0.039     (0)  
-   H[14C]O2[18O]-  6.518e-019  5.963e-019   -18.186   -18.225    -0.039     (0)  
-   Ca[14C]O3      3.782e-019  3.788e-019   -18.422   -18.422     0.001     (0)  
-   [14C]O[18O]    2.826e-019  2.831e-019   -18.549   -18.548     0.001     (0)  
-   [14C]O3-2      1.940e-019  1.359e-019   -18.712   -18.867    -0.155     (0)  
-   CaH[14C]O2[18O]+  1.376e-020  1.263e-020   -19.861   -19.899    -0.037     (0)  
-   CaH[14C][18O]O2+  1.376e-020  1.263e-020   -19.861   -19.899    -0.037     (0)  
-   CaH[14C]O[18O]O+  1.376e-020  1.263e-020   -19.861   -19.899    -0.037     (0)  
-   Ca[14C]O2[18O]  2.263e-021  2.267e-021   -20.645   -20.645     0.001     (0)  
-   H[14C][18O]2O-  1.300e-021  1.190e-021   -20.886   -20.925    -0.039     (0)  
-   H[14C][18O]O[18O]-  1.300e-021  1.190e-021   -20.886   -20.925    -0.039     (0)  
-   H[14C]O[18O]2-  1.300e-021  1.190e-021   -20.886   -20.925    -0.039     (0)  
-   [14C]O2[18O]-2  1.161e-021  8.134e-022   -20.935   -21.090    -0.155     (0)  
-[18O](-2)    1.109e-001
-   H2[18O]        1.108e-001  1.991e-003    -0.955    -2.701    -1.746     (0)  
-   HCO2[18O]-     9.384e-006  8.585e-006    -5.028    -5.066    -0.039     (0)  
-   HC[18O]O2-     9.384e-006  8.585e-006    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-     9.384e-006  8.585e-006    -5.028    -5.066    -0.039     (0)  
-   CO[18O]        4.141e-006  4.148e-006    -5.383    -5.382     0.001     (0)  
-   CaHCO2[18O]+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-[18O](0)     2.921e-016
-   O[18O]         2.916e-016  2.920e-016   -15.535   -15.535     0.001     (0)  
-   [18O]2         2.908e-019  2.913e-019   -18.536   -18.536     0.001     (0)  
-
-------------------------------Saturation indices-------------------------------
-
-	Phase               SI   log IAP   log K(298 K,   1 atm)
-
-	[13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
-	[13C]H4(g)     -123.60   -126.46   -2.86  [13C]H4
-	[13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
-	[13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
-	[14C][18O]2(g)  -20.06    -21.57   -1.50  [14C][18O]2
-	[14C]H4(g)     -134.81   -137.67   -2.86  [14C]H4
-	[14C]O2(g)      -14.70    -16.17   -1.47  [14C]O2
-	[14C]O[18O](g)  -17.08    -18.87   -1.79  [14C]O[18O]
-	[18O]2(g)       -16.25    -18.54   -2.29  [18O]2
-	C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
-	Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
-	Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
-	Ca[13C]O3(s)     -1.96      6.24    8.20  Ca[13C]O3
-	Ca[13C]O[18O]2(s)  -6.86      0.84    7.69  Ca[13C]O[18O]2
-	Ca[14C][18O]3(s) -21.23    -13.07    8.15  Ca[14C][18O]3
-	Ca[14C]O2[18O](s) -15.37     -7.67    7.70  Ca[14C]O2[18O]
-	Ca[14C]O3(s)    -13.16     -4.97    8.19  Ca[14C]O3
-	Ca[14C]O[18O]2(s) -18.06    -10.37    7.69  Ca[14C]O[18O]2
-	CaC[18O]3(s)     -8.07      0.09    8.16  CaC[18O]3
-	CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
-	CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
-	Calcite          -0.01     -8.49   -8.48  CaCO3
-	CH4(g)         -121.64   -124.50   -2.86  CH4
-	CO2(g)           -1.53     -3.00   -1.47  CO2
-	CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-	H2(g)           -36.47    -39.62   -3.15  H2
-	H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
-	H2O(g)           -1.51     -0.00    1.51  H2O
-	O2(g)           -10.24    -13.14   -2.89  O2
-	O[18O](g)       -12.94    -15.84   -2.89  O[18O]
-
-
-------------------
-End of simulation.
-------------------
-
--------------------------------------
-Reading input data for simulation 41.
--------------------------------------
-
-	USE solution 1	
-	USE solid_solution 1	
-	USE reaction 1	
-	SAVE solution 1	        
-	END	
------------------------------------------
-Beginning of batch-reaction calculations.
------------------------------------------
-
-Reaction step 1.
-
-Using solution 1.	Solution after simulation 40.
-Using solid solution assemblage 1.	With [14C]
-Using reaction 1.	
-
-Reaction 1.	
-
-	 5.000e-004 moles of the following reaction have been added:
-
-	                 Relative
-	Reactant            moles
-
-	CaCO2[18O](s)        0.00608
-	CaCO[18O]2(s)        0.00001
-	CaC[18O]3(s)         0.00000
-	Ca[13C]O2[18O](s)      0.00007
-	Ca[13C]O3(s)         0.01101
-	Ca[13C]O[18O]2(s)      0.00000
-	Ca[13C][18O]3(s)      0.00000
-	Calcite              0.98283
-
-	                 Relative
-	Element             moles
-	C                    0.98893
-	Ca                   1.00000
-	O                    2.99384
-	[13C]                0.01108
-	[18O]                0.00618
-
-----------------------------------User print-----------------------------------
-
-Calcite added:   1.7000e-002 
-
---------------------------------Solid solutions--------------------------------
-
-
-Solid solution                Component        Moles  Delta moles   Mole fract
-
-Calcite                                    5.00e-004
-                                Calcite    4.91e-004    4.91e-004    9.83e-001
-                          CaCO2[18O](s)    3.03e-006    3.03e-006    6.05e-003
-                          CaCO[18O]2(s)    6.21e-009    6.21e-009    1.24e-005
-                           CaC[18O]3(s)    4.25e-012    4.25e-012    8.50e-009
-                           Ca[13C]O3(s)    5.50e-006    5.50e-006    1.10e-002
-                      Ca[13C]O2[18O](s)    3.39e-008    3.39e-008    6.77e-005
-                      Ca[13C]O[18O]2(s)    6.95e-011    6.95e-011    1.39e-007
-                       Ca[13C][18O]3(s)    4.76e-014    4.76e-014    9.51e-011
-                           Ca[14C]O3(s)    3.16e-017    3.16e-017    6.31e-014
-                      Ca[14C]O2[18O](s)    1.94e-019    1.94e-019    3.89e-016
-                      Ca[14C]O[18O]2(s)    3.99e-022    3.99e-022    7.98e-019
-                       Ca[14C][18O]3(s)    2.73e-025    2.72e-025    5.46e-022
-
---------------------------------Isotope Ratios---------------------------------
-
-            Isotope Ratio	       Ratio	    Input Units
-
-     R(18O)              	1.99519e-003	        -4.9915  permil    
-     R(13C)              	1.11519e-002	        -2.5324  permil    
-     R(14C)              	6.37918e-014	          5.425  pmc       
-     R(18O) H2O(l)       	1.99519e-003	         -4.993  permil    
-     R(18O) OH-          	1.92122e-003	         -41.88  permil    
-     R(18O) H3O+         	2.04132e-003	         18.015  permil    
-     R(18O) O2(aq)       	1.99519e-003	         -4.993  permil    
-     R(13C) CO2(aq)      	1.10721e-002	        -9.6709  permil    
-     R(14C) CO2(aq)      	6.28814e-014	         5.3476  pmc       
-     R(18O) CO2(aq)      	2.07915e-003	         36.881  permil    
-     R(18O) HCO3-        	1.99519e-003	         -4.993  permil    
-     R(13C) HCO3-        	1.11684e-002	        -1.0551  permil    
-     R(14C) HCO3-        	6.39802e-014	          5.441  pmc       
-     R(18O) CO3-2        	1.99519e-003	         -4.993  permil    
-     R(13C) CO3-2        	1.11524e-002	        -2.4887  permil    
-     R(14C) CO3-2        	6.37967e-014	         5.4254  pmc       
-     R(18O) Calcite      	2.05263e-003	         23.653  permil    
-     R(13C) Calcite      	1.11905e-002	        0.92343  permil    
-     R(14C) Calcite      	6.42339e-014	         5.4626  pmc       
-
---------------------------------Isotope Alphas---------------------------------
-
-                                                              1000ln(Alpha)
-                                                         ----------------------
-     Isotope Ratio                   Solution alpha      Solution        25.0 C
-
-Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
-Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
-Alpha 18O O2(aq)/H2O(l)                           1  -2.2441e-009             0
-Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1  -1.7764e-012             0
-Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
-Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1  -1.6843e-009             0
-Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
-Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
-Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
-Alpha 13C Calcite/CO2(aq)                    1.0107        10.641        10.641
-Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	C                5.840e-003  5.823e-003
-	Ca               2.451e-003  2.444e-003
-	[13C]            6.513e-005  6.494e-005
-	[14C]            3.725e-016  3.714e-016
-	[18O]            1.109e-001  1.106e-001
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   6.989      Charge balance
-                                       pe  =  11.237      Adjusted to redox equilibrium
-                        Activity of water  =   0.998
-                           Ionic strength  =  7.138e-003
-                       Mass of water (kg)  =  9.971e-001
-                 Total alkalinity (eq/kg)  =  4.902e-003
-                       Total CO2 (mol/kg)  =  5.840e-003
-                      Temperature (deg C)  =  25.00
-                  Electrical balance (eq)  = -3.103e-015
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  20
-                                  Total H  = 1.110126e+002
-                                  Total O  = 5.540996e+001
-
-----------------------------Distribution of species----------------------------
-
-                                               Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
-
-   H3O+           1.111e-007  1.027e-007    -6.954    -6.989    -0.034     (0)  
-   OH-            1.063e-007  9.713e-008    -6.973    -7.013    -0.039     (0)  
-   H2O            5.556e+001  9.980e-001     1.745    -0.001     0.000     18.07
-C(-4)        0.000e+000
-   CH4            0.000e+000  0.000e+000  -124.406  -124.406     0.001     (0)  
-C(4)         5.840e-003
-   HCO3-          4.703e-003  4.303e-003    -2.328    -2.366    -0.039     (0)  
-   CO2            9.958e-004  9.974e-004    -3.002    -3.001     0.001     (0)  
-   CaHCO3+        9.932e-005  9.111e-005    -4.003    -4.040    -0.037     (0)  
-   HCO2[18O]-     9.384e-006  8.585e-006    -5.028    -5.066    -0.039     (0)  
-   HC[18O]O2-     9.384e-006  8.585e-006    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-     9.384e-006  8.585e-006    -5.028    -5.066    -0.039     (0)  
-   CaCO3          5.461e-006  5.470e-006    -5.263    -5.262     0.001     (0)  
-   CO[18O]        4.141e-006  4.148e-006    -5.383    -5.382     0.001     (0)  
-   CO3-2          2.801e-006  1.962e-006    -5.553    -5.707    -0.155     (0)  
-   CaHCO2[18O]+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaCO2[18O]     3.268e-008  3.274e-008    -7.486    -7.485     0.001     (0)  
-   HC[18O]O[18O]-  1.872e-008  1.713e-008    -7.728    -7.766    -0.039     (0)  
-   HCO[18O]2-     1.872e-008  1.713e-008    -7.728    -7.766    -0.039     (0)  
-   HC[18O]2O-     1.872e-008  1.713e-008    -7.728    -7.766    -0.039     (0)  
-   CO2[18O]-2     1.677e-008  1.175e-008    -7.776    -7.930    -0.155     (0)  
-Ca           2.451e-003
-   Ca+2           2.345e-003  1.659e-003    -2.630    -2.780    -0.150     (0)  
-   CaHCO3+        9.932e-005  9.111e-005    -4.003    -4.040    -0.037     (0)  
-   CaCO3          5.461e-006  5.470e-006    -5.263    -5.262     0.001     (0)  
-   CaH[13C]O3+    1.109e-006  1.018e-006    -5.955    -5.992    -0.037     (0)  
-   CaHCO2[18O]+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   Ca[13C]O3      6.090e-008  6.100e-008    -7.215    -7.215     0.001     (0)  
-   CaCO2[18O]     3.268e-008  3.274e-008    -7.486    -7.485     0.001     (0)  
-H(0)         5.026e-040
-   H2             2.513e-040  2.517e-040   -39.600   -39.599     0.001     (0)  
-O(0)         1.314e-013
-   O2             6.543e-014  6.554e-014   -13.184   -13.184     0.001     (0)  
-   O[18O]         2.611e-016  2.615e-016   -15.583   -15.583     0.001     (0)  
-[13C](-4)    0.000e+000
-   [13C]H4        0.000e+000  0.000e+000  -126.362  -126.361     0.001     (0)  
-[13C](4)     6.513e-005
-   H[13C]O3-      5.253e-005  4.806e-005    -4.280    -4.318    -0.039     (0)  
-   [13C]O2        1.103e-005  1.104e-005    -4.958    -4.957     0.001     (0)  
-   CaH[13C]O3+    1.109e-006  1.018e-006    -5.955    -5.992    -0.037     (0)  
-   H[13C]O2[18O]-  1.048e-007  9.589e-008    -6.980    -7.018    -0.039     (0)  
-   H[13C][18O]O2-  1.048e-007  9.589e-008    -6.980    -7.018    -0.039     (0)  
-   H[13C]O[18O]O-  1.048e-007  9.589e-008    -6.980    -7.018    -0.039     (0)  
-   Ca[13C]O3      6.090e-008  6.100e-008    -7.215    -7.215     0.001     (0)  
-   [13C]O[18O]    4.585e-008  4.592e-008    -7.339    -7.338     0.001     (0)  
-   [13C]O3-2      3.124e-008  2.188e-008    -7.505    -7.660    -0.155     (0)  
-   CaH[13C]O[18O]O+  2.213e-009  2.030e-009    -8.655    -8.692    -0.037     (0)  
-   CaH[13C][18O]O2+  2.213e-009  2.030e-009    -8.655    -8.692    -0.037     (0)  
-   CaH[13C]O2[18O]+  2.213e-009  2.030e-009    -8.655    -8.692    -0.037     (0)  
-   Ca[13C]O2[18O]  3.645e-010  3.651e-010    -9.438    -9.438     0.001     (0)  
-   H[13C][18O]O[18O]-  2.091e-010  1.913e-010    -9.680    -9.718    -0.039     (0)  
-   H[13C][18O]2O-  2.091e-010  1.913e-010    -9.680    -9.718    -0.039     (0)  
-   H[13C]O[18O]2-  2.091e-010  1.913e-010    -9.680    -9.718    -0.039     (0)  
-   [13C]O2[18O]-2  1.870e-010  1.310e-010    -9.728    -9.883    -0.155     (0)  
-[14C](-4)    0.000e+000
-   [14C]H4        0.000e+000  0.000e+000  -137.608  -137.607     0.001     (0)  
-[14C](4)     3.725e-016
-   H[14C]O3-      3.009e-016  2.753e-016   -15.522   -15.560    -0.039     (0)  
-   [14C]O2        6.262e-017  6.272e-017   -16.203   -16.203     0.001     (0)  
-   CaH[14C]O3+    6.355e-018  5.829e-018   -17.197   -17.234    -0.037     (0)  
-   H[14C][18O]O2-  6.004e-019  5.493e-019   -18.222   -18.260    -0.039     (0)  
-   H[14C]O[18O]O-  6.004e-019  5.493e-019   -18.222   -18.260    -0.039     (0)  
-   H[14C]O2[18O]-  6.004e-019  5.493e-019   -18.222   -18.260    -0.039     (0)  
-   Ca[14C]O3      3.484e-019  3.489e-019   -18.458   -18.457     0.001     (0)  
-   [14C]O[18O]    2.604e-019  2.608e-019   -18.584   -18.584     0.001     (0)  
-   [14C]O3-2      1.787e-019  1.252e-019   -18.748   -18.902    -0.155     (0)  
-   CaH[14C]O2[18O]+  1.268e-020  1.163e-020   -19.897   -19.934    -0.037     (0)  
-   CaH[14C][18O]O2+  1.268e-020  1.163e-020   -19.897   -19.934    -0.037     (0)  
-   CaH[14C]O[18O]O+  1.268e-020  1.163e-020   -19.897   -19.934    -0.037     (0)  
-   Ca[14C]O2[18O]  2.085e-021  2.089e-021   -20.681   -20.680     0.001     (0)  
-   H[14C][18O]O[18O]-  1.198e-021  1.096e-021   -20.922   -20.960    -0.039     (0)  
-   H[14C]O[18O]2-  1.198e-021  1.096e-021   -20.922   -20.960    -0.039     (0)  
-   H[14C][18O]2O-  1.198e-021  1.096e-021   -20.922   -20.960    -0.039     (0)  
-   [14C]O2[18O]-2  1.070e-021  7.493e-022   -20.971   -21.125    -0.155     (0)  
-[18O](-2)    1.109e-001
-   H2[18O]        1.108e-001  1.991e-003    -0.955    -2.701    -1.746     (0)  
-   HCO2[18O]-     9.384e-006  8.585e-006    -5.028    -5.066    -0.039     (0)  
-   HC[18O]O2-     9.384e-006  8.585e-006    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-     9.384e-006  8.585e-006    -5.028    -5.066    -0.039     (0)  
-   CO[18O]        4.141e-006  4.148e-006    -5.383    -5.382     0.001     (0)  
-   CaHCO2[18O]+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-[18O](0)     2.616e-016
-   O[18O]         2.611e-016  2.615e-016   -15.583   -15.583     0.001     (0)  
-   [18O]2         2.605e-019  2.609e-019   -18.584   -18.584     0.001     (0)  
-
-------------------------------Saturation indices-------------------------------
-
-	Phase               SI   log IAP   log K(298 K,   1 atm)
-
-	[13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
-	[13C]H4(g)     -123.50   -126.36   -2.86  [13C]H4
-	[13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
-	[13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
-	[14C][18O]2(g)  -20.10    -21.60   -1.50  [14C][18O]2
-	[14C]H4(g)     -134.75   -137.61   -2.86  [14C]H4
-	[14C]O2(g)      -14.73    -16.20   -1.47  [14C]O2
-	[14C]O[18O](g)  -17.12    -18.90   -1.79  [14C]O[18O]
-	[18O]2(g)       -16.29    -18.58   -2.29  [18O]2
-	C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
-	Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
-	Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
-	Ca[13C]O3(s)     -1.96      6.24    8.20  Ca[13C]O3
-	Ca[13C]O[18O]2(s)  -6.86      0.84    7.69  Ca[13C]O[18O]2
-	Ca[14C][18O]3(s) -21.26    -13.11    8.15  Ca[14C][18O]3
-	Ca[14C]O2[18O](s) -15.41     -7.71    7.70  Ca[14C]O2[18O]
-	Ca[14C]O3(s)    -13.20     -5.01    8.19  Ca[14C]O3
-	Ca[14C]O[18O]2(s) -18.10    -10.41    7.69  Ca[14C]O[18O]2
-	CaC[18O]3(s)     -8.07      0.09    8.16  CaC[18O]3
-	CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
-	CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
-	Calcite          -0.01     -8.49   -8.48  CaCO3
-	CH4(g)         -121.55   -124.41   -2.86  CH4
-	CO2(g)           -1.53     -3.00   -1.47  CO2
-	CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-	H2(g)           -36.45    -39.60   -3.15  H2
-	H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
-	H2O(g)           -1.51     -0.00    1.51  H2O
-	O2(g)           -10.29    -13.18   -2.89  O2
-	O[18O](g)       -12.99    -15.88   -2.89  O[18O]
-
-
-------------------
-End of simulation.
-------------------
-
--------------------------------------
-Reading input data for simulation 42.
--------------------------------------
-
-	USE solution 1	
-	USE solid_solution 1	
-	USE reaction 1	
-	SAVE solution 1	        
-	END	
------------------------------------------
-Beginning of batch-reaction calculations.
------------------------------------------
-
-Reaction step 1.
-
-Using solution 1.	Solution after simulation 41.
-Using solid solution assemblage 1.	With [14C]
-Using reaction 1.	
-
-Reaction 1.	
-
-	 5.000e-004 moles of the following reaction have been added:
-
-	                 Relative
-	Reactant            moles
-
-	CaCO2[18O](s)        0.00608
-	CaCO[18O]2(s)        0.00001
-	CaC[18O]3(s)         0.00000
-	Ca[13C]O2[18O](s)      0.00007
-	Ca[13C]O3(s)         0.01101
-	Ca[13C]O[18O]2(s)      0.00000
-	Ca[13C][18O]3(s)      0.00000
-	Calcite              0.98283
-
-	                 Relative
-	Element             moles
-	C                    0.98893
-	Ca                   1.00000
-	O                    2.99384
-	[13C]                0.01108
-	[18O]                0.00618
-
-----------------------------------User print-----------------------------------
-
-Calcite added:   1.7500e-002 
-
---------------------------------Solid solutions--------------------------------
-
-
-Solid solution                Component        Moles  Delta moles   Mole fract
-
-Calcite                                    5.00e-004
-                                Calcite    4.91e-004    4.91e-004    9.83e-001
-                          CaCO2[18O](s)    3.03e-006    3.03e-006    6.05e-003
-                          CaCO[18O]2(s)    6.21e-009    6.21e-009    1.24e-005
-                           CaC[18O]3(s)    4.25e-012    4.25e-012    8.50e-009
-                           Ca[13C]O3(s)    5.50e-006    5.50e-006    1.10e-002
-                      Ca[13C]O2[18O](s)    3.39e-008    3.39e-008    6.77e-005
-                      Ca[13C]O[18O]2(s)    6.95e-011    6.95e-011    1.39e-007
-                       Ca[13C][18O]3(s)    4.76e-014    4.76e-014    9.51e-011
-                           Ca[14C]O3(s)    2.91e-017    2.91e-017    5.82e-014
-                      Ca[14C]O2[18O](s)    1.79e-019    1.79e-019    3.58e-016
-                      Ca[14C]O[18O]2(s)    3.68e-022    3.68e-022    7.35e-019
-                       Ca[14C][18O]3(s)    2.51e-025    2.50e-025    5.03e-022
-
---------------------------------Isotope Ratios---------------------------------
-
-            Isotope Ratio	       Ratio	    Input Units
-
-     R(18O)              	1.99519e-003	        -4.9914  permil    
-     R(13C)              	1.11529e-002	        -2.4426  permil    
-     R(14C)              	5.87669e-014	         4.9977  pmc       
-     R(18O) H2O(l)       	1.99519e-003	        -4.9929  permil    
-     R(18O) OH-          	1.92122e-003	         -41.88  permil    
-     R(18O) H3O+         	2.04132e-003	         18.015  permil    
-     R(18O) O2(aq)       	1.99519e-003	        -4.9929  permil    
-     R(13C) CO2(aq)      	1.10731e-002	        -9.5817  permil    
-     R(14C) CO2(aq)      	5.79281e-014	         4.9263  pmc       
-     R(18O) CO2(aq)      	2.07915e-003	         36.881  permil    
-     R(18O) HCO3-        	1.99519e-003	        -4.9929  permil    
-     R(13C) HCO3-        	1.11694e-002	       -0.96514  permil    
-     R(14C) HCO3-        	5.89404e-014	         5.0124  pmc       
-     R(18O) CO3-2        	1.99519e-003	        -4.9929  permil    
-     R(13C) CO3-2        	1.11534e-002	        -2.3988  permil    
-     R(14C) CO3-2        	5.87714e-014	          4.998  pmc       
-     R(18O) Calcite      	2.05263e-003	         23.653  permil    
-     R(13C) Calcite      	1.11915e-002	         1.0136  permil    
-     R(14C) Calcite      	5.91741e-014	         5.0323  pmc       
-
---------------------------------Isotope Alphas---------------------------------
-
-                                                              1000ln(Alpha)
-                                                         ----------------------
-     Isotope Ratio                   Solution alpha      Solution        25.0 C
-
-Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
-Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
-Alpha 18O O2(aq)/H2O(l)                           1  -2.2764e-009             0
-Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1  -6.3283e-012             0
-Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
-Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1  -1.7104e-009             0
-Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
-Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
-Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
-Alpha 13C Calcite/CO2(aq)                    1.0107        10.641        10.641
-Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	C                5.840e-003  5.823e-003
-	Ca               2.451e-003  2.444e-003
-	[13C]            6.513e-005  6.494e-005
-	[14C]            3.432e-016  3.422e-016
-	[18O]            1.109e-001  1.106e-001
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   6.989      Charge balance
-                                       pe  =  11.223      Adjusted to redox equilibrium
-                        Activity of water  =   0.998
-                           Ionic strength  =  7.138e-003
-                       Mass of water (kg)  =  9.971e-001
-                 Total alkalinity (eq/kg)  =  4.902e-003
-                       Total CO2 (mol/kg)  =  5.840e-003
-                      Temperature (deg C)  =  25.00
-                  Electrical balance (eq)  = -3.092e-015
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  32
-                                  Total H  = 1.110126e+002
-                                  Total O  = 5.540996e+001
-
-----------------------------Distribution of species----------------------------
-
-                                               Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
-
-   H3O+           1.111e-007  1.027e-007    -6.954    -6.989    -0.034     (0)  
-   OH-            1.063e-007  9.713e-008    -6.973    -7.013    -0.039     (0)  
-   H2O            5.556e+001  9.980e-001     1.745    -0.001     0.000     18.07
-C(-4)        0.000e+000
-   CH4            0.000e+000  0.000e+000  -124.296  -124.296     0.001     (0)  
-C(4)         5.840e-003
-   HCO3-          4.703e-003  4.303e-003    -2.328    -2.366    -0.039     (0)  
-   CO2            9.958e-004  9.974e-004    -3.002    -3.001     0.001     (0)  
-   CaHCO3+        9.932e-005  9.111e-005    -4.003    -4.040    -0.037     (0)  
-   HC[18O]O2-     9.384e-006  8.585e-006    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-     9.384e-006  8.585e-006    -5.028    -5.066    -0.039     (0)  
-   HCO2[18O]-     9.384e-006  8.585e-006    -5.028    -5.066    -0.039     (0)  
-   CaCO3          5.461e-006  5.470e-006    -5.263    -5.262     0.001     (0)  
-   CO[18O]        4.141e-006  4.148e-006    -5.383    -5.382     0.001     (0)  
-   CO3-2          2.801e-006  1.962e-006    -5.553    -5.707    -0.155     (0)  
-   CaHCO2[18O]+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaCO2[18O]     3.268e-008  3.274e-008    -7.486    -7.485     0.001     (0)  
-   HC[18O]O[18O]-  1.872e-008  1.713e-008    -7.728    -7.766    -0.039     (0)  
-   HCO[18O]2-     1.872e-008  1.713e-008    -7.728    -7.766    -0.039     (0)  
-   HC[18O]2O-     1.872e-008  1.713e-008    -7.728    -7.766    -0.039     (0)  
-   CO2[18O]-2     1.677e-008  1.175e-008    -7.776    -7.930    -0.155     (0)  
-Ca           2.451e-003
-   Ca+2           2.345e-003  1.659e-003    -2.630    -2.780    -0.150     (0)  
-   CaHCO3+        9.932e-005  9.111e-005    -4.003    -4.040    -0.037     (0)  
-   CaCO3          5.461e-006  5.470e-006    -5.263    -5.262     0.001     (0)  
-   CaH[13C]O3+    1.109e-006  1.018e-006    -5.955    -5.992    -0.037     (0)  
-   CaHCO2[18O]+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   Ca[13C]O3      6.090e-008  6.100e-008    -7.215    -7.215     0.001     (0)  
-   CaCO2[18O]     3.268e-008  3.274e-008    -7.486    -7.485     0.001     (0)  
-H(0)         5.354e-040
-   H2             2.677e-040  2.681e-040   -39.572   -39.572     0.001     (0)  
-O(0)         1.158e-013
-   O2             5.766e-014  5.775e-014   -13.239   -13.238     0.001     (0)  
-   O[18O]         2.301e-016  2.304e-016   -15.638   -15.637     0.001     (0)  
-[13C](-4)    0.000e+000
-   [13C]H4        0.000e+000  0.000e+000  -126.252  -126.251     0.001     (0)  
-[13C](4)     6.513e-005
-   H[13C]O3-      5.253e-005  4.806e-005    -4.280    -4.318    -0.039     (0)  
-   [13C]O2        1.103e-005  1.104e-005    -4.958    -4.957     0.001     (0)  
-   CaH[13C]O3+    1.109e-006  1.018e-006    -5.955    -5.992    -0.037     (0)  
-   H[13C][18O]O2-  1.048e-007  9.589e-008    -6.980    -7.018    -0.039     (0)  
-   H[13C]O[18O]O-  1.048e-007  9.589e-008    -6.980    -7.018    -0.039     (0)  
-   H[13C]O2[18O]-  1.048e-007  9.589e-008    -6.980    -7.018    -0.039     (0)  
-   Ca[13C]O3      6.090e-008  6.100e-008    -7.215    -7.215     0.001     (0)  
-   [13C]O[18O]    4.585e-008  4.593e-008    -7.339    -7.338     0.001     (0)  
-   [13C]O3-2      3.124e-008  2.189e-008    -7.505    -7.660    -0.155     (0)  
-   CaH[13C][18O]O2+  2.213e-009  2.030e-009    -8.655    -8.692    -0.037     (0)  
-   CaH[13C]O2[18O]+  2.213e-009  2.030e-009    -8.655    -8.692    -0.037     (0)  
-   CaH[13C]O[18O]O+  2.213e-009  2.030e-009    -8.655    -8.692    -0.037     (0)  
-   Ca[13C]O2[18O]  3.645e-010  3.651e-010    -9.438    -9.438     0.001     (0)  
-   H[13C][18O]O[18O]-  2.091e-010  1.913e-010    -9.680    -9.718    -0.039     (0)  
-   H[13C][18O]2O-  2.091e-010  1.913e-010    -9.680    -9.718    -0.039     (0)  
-   H[13C]O[18O]2-  2.091e-010  1.913e-010    -9.680    -9.718    -0.039     (0)  
-   [13C]O2[18O]-2  1.870e-010  1.310e-010    -9.728    -9.883    -0.155     (0)  
-[14C](-4)    0.000e+000
-   [14C]H4        0.000e+000  0.000e+000  -137.534  -137.533     0.001     (0)  
-[14C](4)     3.432e-016
-   H[14C]O3-      2.772e-016  2.536e-016   -15.557   -15.596    -0.039     (0)  
-   [14C]O2        5.768e-017  5.778e-017   -16.239   -16.238     0.001     (0)  
-   CaH[14C]O3+    5.854e-018  5.370e-018   -17.233   -17.270    -0.037     (0)  
-   H[14C][18O]O2-  5.531e-019  5.060e-019   -18.257   -18.296    -0.039     (0)  
-   H[14C]O[18O]O-  5.531e-019  5.060e-019   -18.257   -18.296    -0.039     (0)  
-   H[14C]O2[18O]-  5.531e-019  5.060e-019   -18.257   -18.296    -0.039     (0)  
-   Ca[14C]O3      3.209e-019  3.215e-019   -18.494   -18.493     0.001     (0)  
-   [14C]O[18O]    2.399e-019  2.403e-019   -18.620   -18.619     0.001     (0)  
-   [14C]O3-2      1.646e-019  1.153e-019   -18.783   -18.938    -0.155     (0)  
-   CaH[14C]O2[18O]+  1.168e-020  1.071e-020   -19.933   -19.970    -0.037     (0)  
-   CaH[14C][18O]O2+  1.168e-020  1.071e-020   -19.933   -19.970    -0.037     (0)  
-   CaH[14C]O[18O]O+  1.168e-020  1.071e-020   -19.933   -19.970    -0.037     (0)  
-   Ca[14C]O2[18O]  1.921e-021  1.924e-021   -20.716   -20.716     0.001     (0)  
-   H[14C]O[18O]2-  1.104e-021  1.010e-021   -20.957   -20.996    -0.039     (0)  
-   H[14C][18O]2O-  1.104e-021  1.010e-021   -20.957   -20.996    -0.039     (0)  
-   H[14C][18O]O[18O]-  1.104e-021  1.010e-021   -20.957   -20.996    -0.039     (0)  
-   [14C]O2[18O]-2  9.854e-022  6.903e-022   -21.006   -21.161    -0.155     (0)  
-[18O](-2)    1.109e-001
-   H2[18O]        1.108e-001  1.991e-003    -0.955    -2.701    -1.746     (0)  
-   HCO2[18O]-     9.384e-006  8.585e-006    -5.028    -5.066    -0.039     (0)  
-   HC[18O]O2-     9.384e-006  8.585e-006    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-     9.384e-006  8.585e-006    -5.028    -5.066    -0.039     (0)  
-   CO[18O]        4.141e-006  4.148e-006    -5.383    -5.382     0.001     (0)  
-   CaHCO2[18O]+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-[18O](0)     2.305e-016
-   O[18O]         2.301e-016  2.304e-016   -15.638   -15.637     0.001     (0)  
-   [18O]2         2.295e-019  2.299e-019   -18.639   -18.638     0.001     (0)  
-
-------------------------------Saturation indices-------------------------------
-
-	Phase               SI   log IAP   log K(298 K,   1 atm)
-
-	[13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
-	[13C]H4(g)     -123.39   -126.25   -2.86  [13C]H4
-	[13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
-	[13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
-	[14C][18O]2(g)  -20.13    -21.64   -1.50  [14C][18O]2
-	[14C]H4(g)     -134.67   -137.53   -2.86  [14C]H4
-	[14C]O2(g)      -14.77    -16.24   -1.47  [14C]O2
-	[14C]O[18O](g)  -17.15    -18.94   -1.79  [14C]O[18O]
-	[18O]2(g)       -16.35    -18.64   -2.29  [18O]2
-	C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
-	Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
-	Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
-	Ca[13C]O3(s)     -1.96      6.24    8.20  Ca[13C]O3
-	Ca[13C]O[18O]2(s)  -6.86      0.84    7.69  Ca[13C]O[18O]2
-	Ca[14C][18O]3(s) -21.30    -13.14    8.15  Ca[14C][18O]3
-	Ca[14C]O2[18O](s) -15.45     -7.74    7.70  Ca[14C]O2[18O]
-	Ca[14C]O3(s)    -13.24     -5.04    8.19  Ca[14C]O3
-	Ca[14C]O[18O]2(s) -18.13    -10.44    7.69  Ca[14C]O[18O]2
-	CaC[18O]3(s)     -8.07      0.09    8.16  CaC[18O]3
-	CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
-	CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
-	Calcite          -0.01     -8.49   -8.48  CaCO3
-	CH4(g)         -121.44   -124.30   -2.86  CH4
-	CO2(g)           -1.53     -3.00   -1.47  CO2
-	CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-	H2(g)           -36.42    -39.57   -3.15  H2
-	H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
-	H2O(g)           -1.51     -0.00    1.51  H2O
-	O2(g)           -10.35    -13.24   -2.89  O2
-	O[18O](g)       -13.05    -15.94   -2.89  O[18O]
-
-
-------------------
-End of simulation.
-------------------
-
--------------------------------------
-Reading input data for simulation 43.
--------------------------------------
-
-	USE solution 1	
-	USE solid_solution 1	
-	USE reaction 1	
-	SAVE solution 1	        
-	END	
------------------------------------------
-Beginning of batch-reaction calculations.
------------------------------------------
-
-Reaction step 1.
-
-Using solution 1.	Solution after simulation 42.
-Using solid solution assemblage 1.	With [14C]
-Using reaction 1.	
-
-Reaction 1.	
-
-	 5.000e-004 moles of the following reaction have been added:
-
-	                 Relative
-	Reactant            moles
-
-	CaCO2[18O](s)        0.00608
-	CaCO[18O]2(s)        0.00001
-	CaC[18O]3(s)         0.00000
-	Ca[13C]O2[18O](s)      0.00007
-	Ca[13C]O3(s)         0.01101
-	Ca[13C]O[18O]2(s)      0.00000
-	Ca[13C][18O]3(s)      0.00000
-	Calcite              0.98283
-
-	                 Relative
-	Element             moles
-	C                    0.98893
-	Ca                   1.00000
-	O                    2.99384
-	[13C]                0.01108
-	[18O]                0.00618
-
-----------------------------------User print-----------------------------------
-
-Calcite added:   1.8000e-002 
-
---------------------------------Solid solutions--------------------------------
-
-
-Solid solution                Component        Moles  Delta moles   Mole fract
-
-Calcite                                    5.00e-004
-                                Calcite    4.91e-004    4.91e-004    9.83e-001
-                          CaCO2[18O](s)    3.03e-006    3.03e-006    6.05e-003
-                          CaCO[18O]2(s)    6.21e-009    6.21e-009    1.24e-005
-                           CaC[18O]3(s)    4.25e-012    4.25e-012    8.50e-009
-                           Ca[13C]O3(s)    5.50e-006    5.50e-006    1.10e-002
-                      Ca[13C]O2[18O](s)    3.39e-008    3.39e-008    6.77e-005
-                      Ca[13C]O[18O]2(s)    6.95e-011    6.95e-011    1.39e-007
-                       Ca[13C][18O]3(s)    4.76e-014    4.76e-014    9.51e-011
-                           Ca[14C]O3(s)    2.68e-017    2.68e-017    5.36e-014
-                      Ca[14C]O2[18O](s)    1.65e-019    1.65e-019    3.30e-016
-                      Ca[14C]O[18O]2(s)    3.39e-022    3.39e-022    6.77e-019
-                       Ca[14C][18O]3(s)    2.32e-025    2.31e-025    4.63e-022
-
---------------------------------Isotope Ratios---------------------------------
-
-            Isotope Ratio	       Ratio	    Input Units
-
-     R(18O)              	1.99519e-003	        -4.9912  permil    
-     R(13C)              	1.11538e-002	        -2.3598  permil    
-     R(14C)              	5.41377e-014	          4.604  pmc       
-     R(18O) H2O(l)       	1.99519e-003	        -4.9927  permil    
-     R(18O) OH-          	1.92122e-003	         -41.88  permil    
-     R(18O) H3O+         	2.04132e-003	         18.015  permil    
-     R(18O) O2(aq)       	1.99519e-003	        -4.9927  permil    
-     R(13C) CO2(aq)      	1.10740e-002	        -9.4994  permil    
-     R(14C) CO2(aq)      	5.33650e-014	         4.5383  pmc       
-     R(18O) CO2(aq)      	2.07915e-003	         36.881  permil    
-     R(18O) HCO3-        	1.99519e-003	        -4.9927  permil    
-     R(13C) HCO3-        	1.11703e-002	       -0.88221  permil    
-     R(14C) HCO3-        	5.42976e-014	         4.6176  pmc       
-     R(18O) CO3-2        	1.99519e-003	        -4.9927  permil    
-     R(13C) CO3-2        	1.11543e-002	         -2.316  permil    
-     R(14C) CO3-2        	5.41419e-014	         4.6043  pmc       
-     R(18O) Calcite      	2.05263e-003	         23.654  permil    
-     R(13C) Calcite      	1.11925e-002	         1.0967  permil    
-     R(14C) Calcite      	5.45129e-014	         4.6359  pmc       
-
---------------------------------Isotope Alphas---------------------------------
-
-                                                              1000ln(Alpha)
-                                                         ----------------------
-     Isotope Ratio                   Solution alpha      Solution        25.0 C
-
-Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
-Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
-Alpha 18O O2(aq)/H2O(l)                           1   -2.245e-009             0
-Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1  -2.7756e-012             0
-Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
-Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1  -1.6691e-009             0
-Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
-Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
-Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
-Alpha 13C Calcite/CO2(aq)                    1.0107        10.641        10.641
-Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	C                5.840e-003  5.823e-003
-	Ca               2.451e-003  2.444e-003
-	[13C]            6.514e-005  6.495e-005
-	[14C]            3.162e-016  3.152e-016
-	[18O]            1.109e-001  1.106e-001
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   6.989      Charge balance
-                                       pe  =  11.216      Adjusted to redox equilibrium
-                        Activity of water  =   0.998
-                           Ionic strength  =  7.138e-003
-                       Mass of water (kg)  =  9.971e-001
-                 Total alkalinity (eq/kg)  =  4.902e-003
-                       Total CO2 (mol/kg)  =  5.840e-003
-                      Temperature (deg C)  =  25.00
-                  Electrical balance (eq)  = -3.092e-015
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  28
-                                  Total H  = 1.110126e+002
-                                  Total O  = 5.540996e+001
-
-----------------------------Distribution of species----------------------------
-
-                                               Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
-
-   H3O+           1.111e-007  1.027e-007    -6.954    -6.989    -0.034     (0)  
-   OH-            1.063e-007  9.713e-008    -6.973    -7.013    -0.039     (0)  
-   H2O            5.556e+001  9.980e-001     1.745    -0.001     0.000     18.07
-C(-4)        0.000e+000
-   CH4            0.000e+000  0.000e+000  -124.240  -124.240     0.001     (0)  
-C(4)         5.840e-003
-   HCO3-          4.703e-003  4.303e-003    -2.328    -2.366    -0.039     (0)  
-   CO2            9.958e-004  9.974e-004    -3.002    -3.001     0.001     (0)  
-   CaHCO3+        9.932e-005  9.111e-005    -4.003    -4.040    -0.037     (0)  
-   HCO[18O]O-     9.384e-006  8.585e-006    -5.028    -5.066    -0.039     (0)  
-   HCO2[18O]-     9.384e-006  8.585e-006    -5.028    -5.066    -0.039     (0)  
-   HC[18O]O2-     9.384e-006  8.585e-006    -5.028    -5.066    -0.039     (0)  
-   CaCO3          5.461e-006  5.470e-006    -5.263    -5.262     0.001     (0)  
-   CO[18O]        4.141e-006  4.148e-006    -5.383    -5.382     0.001     (0)  
-   CO3-2          2.801e-006  1.962e-006    -5.553    -5.707    -0.155     (0)  
-   CaHCO2[18O]+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaCO2[18O]     3.268e-008  3.274e-008    -7.486    -7.485     0.001     (0)  
-   HC[18O]O[18O]-  1.872e-008  1.713e-008    -7.728    -7.766    -0.039     (0)  
-   HCO[18O]2-     1.872e-008  1.713e-008    -7.728    -7.766    -0.039     (0)  
-   HC[18O]2O-     1.872e-008  1.713e-008    -7.728    -7.766    -0.039     (0)  
-   CO2[18O]-2     1.677e-008  1.175e-008    -7.776    -7.930    -0.155     (0)  
-Ca           2.451e-003
-   Ca+2           2.345e-003  1.659e-003    -2.630    -2.780    -0.150     (0)  
-   CaHCO3+        9.932e-005  9.111e-005    -4.003    -4.040    -0.037     (0)  
-   CaCO3          5.461e-006  5.470e-006    -5.263    -5.262     0.001     (0)  
-   CaH[13C]O3+    1.109e-006  1.018e-006    -5.955    -5.992    -0.037     (0)  
-   CaHCO2[18O]+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   Ca[13C]O3      6.091e-008  6.101e-008    -7.215    -7.215     0.001     (0)  
-   CaCO2[18O]     3.268e-008  3.274e-008    -7.486    -7.485     0.001     (0)  
-H(0)         5.529e-040
-   H2             2.765e-040  2.769e-040   -39.558   -39.558     0.001     (0)  
-O(0)         1.085e-013
-   O2             5.405e-014  5.414e-014   -13.267   -13.266     0.001     (0)  
-   O[18O]         2.157e-016  2.160e-016   -15.666   -15.665     0.001     (0)  
-[13C](-4)    0.000e+000
-   [13C]H4        0.000e+000  0.000e+000  -126.196  -126.195     0.001     (0)  
-[13C](4)     6.514e-005
-   H[13C]O3-      5.254e-005  4.807e-005    -4.280    -4.318    -0.039     (0)  
-   [13C]O2        1.103e-005  1.105e-005    -4.958    -4.957     0.001     (0)  
-   CaH[13C]O3+    1.109e-006  1.018e-006    -5.955    -5.992    -0.037     (0)  
-   H[13C]O[18O]O-  1.048e-007  9.590e-008    -6.980    -7.018    -0.039     (0)  
-   H[13C]O2[18O]-  1.048e-007  9.590e-008    -6.980    -7.018    -0.039     (0)  
-   H[13C][18O]O2-  1.048e-007  9.590e-008    -6.980    -7.018    -0.039     (0)  
-   Ca[13C]O3      6.091e-008  6.101e-008    -7.215    -7.215     0.001     (0)  
-   [13C]O[18O]    4.586e-008  4.593e-008    -7.339    -7.338     0.001     (0)  
-   [13C]O3-2      3.124e-008  2.189e-008    -7.505    -7.660    -0.155     (0)  
-   CaH[13C]O2[18O]+  2.214e-009  2.031e-009    -8.655    -8.692    -0.037     (0)  
-   CaH[13C]O[18O]O+  2.214e-009  2.031e-009    -8.655    -8.692    -0.037     (0)  
-   CaH[13C][18O]O2+  2.214e-009  2.031e-009    -8.655    -8.692    -0.037     (0)  
-   Ca[13C]O2[18O]  3.646e-010  3.652e-010    -9.438    -9.438     0.001     (0)  
-   H[13C][18O]O[18O]-  2.091e-010  1.913e-010    -9.680    -9.718    -0.039     (0)  
-   H[13C][18O]2O-  2.091e-010  1.913e-010    -9.680    -9.718    -0.039     (0)  
-   H[13C]O[18O]2-  2.091e-010  1.913e-010    -9.680    -9.718    -0.039     (0)  
-   [13C]O2[18O]-2  1.870e-010  1.310e-010    -9.728    -9.883    -0.155     (0)  
-[14C](-4)    0.000e+000
-   [14C]H4        0.000e+000  0.000e+000  -137.513  -137.512     0.001     (0)  
-[14C](4)     3.162e-016
-   H[14C]O3-      2.554e-016  2.336e-016   -15.593   -15.631    -0.039     (0)  
-   [14C]O2        5.314e-017  5.323e-017   -16.275   -16.274     0.001     (0)  
-   CaH[14C]O3+    5.393e-018  4.947e-018   -17.268   -17.306    -0.037     (0)  
-   H[14C][18O]O2-  5.095e-019  4.662e-019   -18.293   -18.331    -0.039     (0)  
-   H[14C]O[18O]O-  5.095e-019  4.662e-019   -18.293   -18.331    -0.039     (0)  
-   H[14C]O2[18O]-  5.095e-019  4.662e-019   -18.293   -18.331    -0.039     (0)  
-   Ca[14C]O3      2.956e-019  2.961e-019   -18.529   -18.529     0.001     (0)  
-   [14C]O[18O]    2.210e-019  2.213e-019   -18.656   -18.655     0.001     (0)  
-   [14C]O3-2      1.517e-019  1.062e-019   -18.819   -18.974    -0.155     (0)  
-   CaH[14C]O2[18O]+  1.076e-020  9.870e-021   -19.968   -20.006    -0.037     (0)  
-   CaH[14C][18O]O2+  1.076e-020  9.870e-021   -19.968   -20.006    -0.037     (0)  
-   CaH[14C]O[18O]O+  1.076e-020  9.870e-021   -19.968   -20.006    -0.037     (0)  
-   Ca[14C]O2[18O]  1.770e-021  1.773e-021   -20.752   -20.751     0.001     (0)  
-   H[14C][18O]2O-  1.017e-021  9.301e-022   -20.993   -21.031    -0.039     (0)  
-   H[14C][18O]O[18O]-  1.017e-021  9.301e-022   -20.993   -21.031    -0.039     (0)  
-   H[14C]O[18O]2-  1.017e-021  9.301e-022   -20.993   -21.031    -0.039     (0)  
-   [14C]O2[18O]-2  9.078e-022  6.359e-022   -21.042   -21.197    -0.155     (0)  
-[18O](-2)    1.109e-001
-   H2[18O]        1.108e-001  1.991e-003    -0.955    -2.701    -1.746     (0)  
-   HCO2[18O]-     9.384e-006  8.585e-006    -5.028    -5.066    -0.039     (0)  
-   HC[18O]O2-     9.384e-006  8.585e-006    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-     9.384e-006  8.585e-006    -5.028    -5.066    -0.039     (0)  
-   CO[18O]        4.141e-006  4.148e-006    -5.383    -5.382     0.001     (0)  
-   CaHCO2[18O]+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-[18O](0)     2.161e-016
-   O[18O]         2.157e-016  2.160e-016   -15.666   -15.665     0.001     (0)  
-   [18O]2         2.152e-019  2.155e-019   -18.667   -18.667     0.001     (0)  
-
-------------------------------Saturation indices-------------------------------
-
-	Phase               SI   log IAP   log K(298 K,   1 atm)
-
-	[13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
-	[13C]H4(g)     -123.34   -126.20   -2.86  [13C]H4
-	[13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
-	[13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
-	[14C][18O]2(g)  -20.17    -21.67   -1.50  [14C][18O]2
-	[14C]H4(g)     -134.65   -137.51   -2.86  [14C]H4
-	[14C]O2(g)      -14.81    -16.27   -1.47  [14C]O2
-	[14C]O[18O](g)  -17.19    -18.97   -1.79  [14C]O[18O]
-	[18O]2(g)       -16.38    -18.67   -2.29  [18O]2
-	C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
-	Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
-	Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
-	Ca[13C]O3(s)     -1.96      6.24    8.20  Ca[13C]O3
-	Ca[13C]O[18O]2(s)  -6.86      0.84    7.69  Ca[13C]O[18O]2
-	Ca[14C][18O]3(s) -21.33    -13.18    8.15  Ca[14C][18O]3
-	Ca[14C]O2[18O](s) -15.48     -7.78    7.70  Ca[14C]O2[18O]
-	Ca[14C]O3(s)    -13.27     -5.08    8.19  Ca[14C]O3
-	Ca[14C]O[18O]2(s) -18.17    -10.48    7.69  Ca[14C]O[18O]2
-	CaC[18O]3(s)     -8.07      0.09    8.16  CaC[18O]3
-	CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
-	CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
-	Calcite          -0.01     -8.49   -8.48  CaCO3
-	CH4(g)         -121.38   -124.24   -2.86  CH4
-	CO2(g)           -1.53     -3.00   -1.47  CO2
-	CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-	H2(g)           -36.41    -39.56   -3.15  H2
-	H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
-	H2O(g)           -1.51     -0.00    1.51  H2O
-	O2(g)           -10.37    -13.27   -2.89  O2
-	O[18O](g)       -13.07    -15.97   -2.89  O[18O]
-
-
-------------------
-End of simulation.
-------------------
-
--------------------------------------
-Reading input data for simulation 44.
--------------------------------------
-
-	USE solution 1	
-	USE solid_solution 1	
-	USE reaction 1	
-	SAVE solution 1	        
-	END	
------------------------------------------
-Beginning of batch-reaction calculations.
------------------------------------------
-
-Reaction step 1.
-
-Using solution 1.	Solution after simulation 43.
-Using solid solution assemblage 1.	With [14C]
-Using reaction 1.	
-
-Reaction 1.	
-
-	 5.000e-004 moles of the following reaction have been added:
-
-	                 Relative
-	Reactant            moles
-
-	CaCO2[18O](s)        0.00608
-	CaCO[18O]2(s)        0.00001
-	CaC[18O]3(s)         0.00000
-	Ca[13C]O2[18O](s)      0.00007
-	Ca[13C]O3(s)         0.01101
-	Ca[13C]O[18O]2(s)      0.00000
-	Ca[13C][18O]3(s)      0.00000
-	Calcite              0.98283
-
-	                 Relative
-	Element             moles
-	C                    0.98893
-	Ca                   1.00000
-	O                    2.99384
-	[13C]                0.01108
-	[18O]                0.00618
-
-----------------------------------User print-----------------------------------
-
-Calcite added:   1.8500e-002 
-
---------------------------------Solid solutions--------------------------------
-
-
-Solid solution                Component        Moles  Delta moles   Mole fract
-
-Calcite                                    5.00e-004
-                                Calcite    4.91e-004    4.91e-004    9.83e-001
-                          CaCO2[18O](s)    3.03e-006    3.03e-006    6.05e-003
-                          CaCO[18O]2(s)    6.21e-009    6.21e-009    1.24e-005
-                           CaC[18O]3(s)    4.25e-012    4.25e-012    8.50e-009
-                           Ca[13C]O3(s)    5.50e-006    5.50e-006    1.10e-002
-                      Ca[13C]O2[18O](s)    3.39e-008    3.39e-008    6.77e-005
-                      Ca[13C]O[18O]2(s)    6.95e-011    6.95e-011    1.39e-007
-                       Ca[13C][18O]3(s)    4.76e-014    4.76e-014    9.51e-011
-                           Ca[14C]O3(s)    2.47e-017    2.47e-017    4.94e-014
-                      Ca[14C]O2[18O](s)    1.52e-019    1.52e-019    3.04e-016
-                      Ca[14C]O[18O]2(s)    3.12e-022    3.12e-022    6.24e-019
-                       Ca[14C][18O]3(s)    2.13e-025    2.12e-025    4.27e-022
-
---------------------------------Isotope Ratios---------------------------------
-
-            Isotope Ratio	       Ratio	    Input Units
-
-     R(18O)              	1.99519e-003	        -4.9911  permil    
-     R(13C)              	1.11547e-002	        -2.2834  permil    
-     R(14C)              	4.98732e-014	         4.2413  pmc       
-     R(18O) H2O(l)       	1.99519e-003	        -4.9926  permil    
-     R(18O) OH-          	1.92122e-003	         -41.88  permil    
-     R(18O) H3O+         	2.04132e-003	         18.015  permil    
-     R(18O) O2(aq)       	1.99519e-003	        -4.9926  permil    
-     R(13C) CO2(aq)      	1.10748e-002	        -9.4237  permil    
-     R(14C) CO2(aq)      	4.91614e-014	         4.1808  pmc       
-     R(18O) CO2(aq)      	2.07915e-003	         36.881  permil    
-     R(18O) HCO3-        	1.99519e-003	        -4.9926  permil    
-     R(13C) HCO3-        	1.11712e-002	       -0.80578  permil    
-     R(14C) HCO3-        	5.00205e-014	         4.2539  pmc       
-     R(18O) CO3-2        	1.99519e-003	        -4.9926  permil    
-     R(13C) CO3-2        	1.11552e-002	        -2.2397  permil    
-     R(14C) CO3-2        	4.98770e-014	         4.2416  pmc       
-     R(18O) Calcite      	2.05263e-003	         23.654  permil    
-     R(13C) Calcite      	1.11933e-002	         1.1733  permil    
-     R(14C) Calcite      	5.02188e-014	         4.2707  pmc       
-
---------------------------------Isotope Alphas---------------------------------
-
-                                                              1000ln(Alpha)
-                                                         ----------------------
-     Isotope Ratio                   Solution alpha      Solution        25.0 C
-
-Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
-Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
-Alpha 18O O2(aq)/H2O(l)                           1  -2.2821e-009             0
-Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1   2.2204e-013             0
-Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
-Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1  -1.7663e-009             0
-Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
-Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
-Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
-Alpha 13C Calcite/CO2(aq)                    1.0107        10.641        10.641
-Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	C                5.840e-003  5.823e-003
-	Ca               2.451e-003  2.444e-003
-	[13C]            6.514e-005  6.495e-005
-	[14C]            2.913e-016  2.904e-016
-	[18O]            1.109e-001  1.106e-001
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   6.989      Charge balance
-                                       pe  =  11.190      Adjusted to redox equilibrium
-                        Activity of water  =   0.998
-                           Ionic strength  =  7.138e-003
-                       Mass of water (kg)  =  9.971e-001
-                 Total alkalinity (eq/kg)  =  4.902e-003
-                       Total CO2 (mol/kg)  =  5.840e-003
-                      Temperature (deg C)  =  25.00
-                  Electrical balance (eq)  = -3.107e-015
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  24
-                                  Total H  = 1.110126e+002
-                                  Total O  = 5.540996e+001
-
-----------------------------Distribution of species----------------------------
-
-                                               Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
-
-   H3O+           1.111e-007  1.027e-007    -6.954    -6.989    -0.034     (0)  
-   OH-            1.063e-007  9.713e-008    -6.973    -7.013    -0.039     (0)  
-   H2O            5.556e+001  9.980e-001     1.745    -0.001     0.000     18.07
-C(-4)        0.000e+000
-   CH4            0.000e+000  0.000e+000  -124.034  -124.033     0.001     (0)  
-C(4)         5.840e-003
-   HCO3-          4.703e-003  4.303e-003    -2.328    -2.366    -0.039     (0)  
-   CO2            9.958e-004  9.974e-004    -3.002    -3.001     0.001     (0)  
-   CaHCO3+        9.932e-005  9.111e-005    -4.003    -4.040    -0.037     (0)  
-   HCO2[18O]-     9.384e-006  8.585e-006    -5.028    -5.066    -0.039     (0)  
-   HC[18O]O2-     9.384e-006  8.585e-006    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-     9.384e-006  8.585e-006    -5.028    -5.066    -0.039     (0)  
-   CaCO3          5.461e-006  5.470e-006    -5.263    -5.262     0.001     (0)  
-   CO[18O]        4.141e-006  4.148e-006    -5.383    -5.382     0.001     (0)  
-   CO3-2          2.801e-006  1.962e-006    -5.553    -5.707    -0.155     (0)  
-   CaHCO2[18O]+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaCO2[18O]     3.268e-008  3.274e-008    -7.486    -7.485     0.001     (0)  
-   HC[18O]O[18O]-  1.872e-008  1.713e-008    -7.728    -7.766    -0.039     (0)  
-   HCO[18O]2-     1.872e-008  1.713e-008    -7.728    -7.766    -0.039     (0)  
-   HC[18O]2O-     1.872e-008  1.713e-008    -7.728    -7.766    -0.039     (0)  
-   CO2[18O]-2     1.677e-008  1.175e-008    -7.776    -7.930    -0.155     (0)  
-Ca           2.451e-003
-   Ca+2           2.345e-003  1.659e-003    -2.630    -2.780    -0.150     (0)  
-   CaHCO3+        9.932e-005  9.111e-005    -4.003    -4.040    -0.037     (0)  
-   CaCO3          5.461e-006  5.470e-006    -5.263    -5.262     0.001     (0)  
-   CaH[13C]O3+    1.110e-006  1.018e-006    -5.955    -5.992    -0.037     (0)  
-   CaHCO2[18O]+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   Ca[13C]O3      6.091e-008  6.101e-008    -7.215    -7.215     0.001     (0)  
-   CaCO2[18O]     3.268e-008  3.274e-008    -7.486    -7.485     0.001     (0)  
-H(0)         6.228e-040
-   H2             3.114e-040  3.119e-040   -39.507   -39.506     0.001     (0)  
-O(0)         8.554e-014
-   O2             4.260e-014  4.267e-014   -13.371   -13.370     0.001     (0)  
-   O[18O]         1.700e-016  1.703e-016   -15.770   -15.769     0.001     (0)  
-[13C](-4)    0.000e+000
-   [13C]H4        0.000e+000  0.000e+000  -125.989  -125.989     0.001     (0)  
-[13C](4)     6.514e-005
-   H[13C]O3-      5.254e-005  4.807e-005    -4.279    -4.318    -0.039     (0)  
-   [13C]O2        1.103e-005  1.105e-005    -4.957    -4.957     0.001     (0)  
-   CaH[13C]O3+    1.110e-006  1.018e-006    -5.955    -5.992    -0.037     (0)  
-   H[13C]O2[18O]-  1.048e-007  9.591e-008    -6.979    -7.018    -0.039     (0)  
-   H[13C][18O]O2-  1.048e-007  9.591e-008    -6.979    -7.018    -0.039     (0)  
-   H[13C]O[18O]O-  1.048e-007  9.591e-008    -6.979    -7.018    -0.039     (0)  
-   Ca[13C]O3      6.091e-008  6.101e-008    -7.215    -7.215     0.001     (0)  
-   [13C]O[18O]    4.586e-008  4.593e-008    -7.339    -7.338     0.001     (0)  
-   [13C]O3-2      3.125e-008  2.189e-008    -7.505    -7.660    -0.155     (0)  
-   CaH[13C]O[18O]O+  2.214e-009  2.031e-009    -8.655    -8.692    -0.037     (0)  
-   CaH[13C][18O]O2+  2.214e-009  2.031e-009    -8.655    -8.692    -0.037     (0)  
-   CaH[13C]O2[18O]+  2.214e-009  2.031e-009    -8.655    -8.692    -0.037     (0)  
-   Ca[13C]O2[18O]  3.646e-010  3.652e-010    -9.438    -9.437     0.001     (0)  
-   H[13C][18O]O[18O]-  2.092e-010  1.914e-010    -9.680    -9.718    -0.039     (0)  
-   H[13C][18O]2O-  2.092e-010  1.914e-010    -9.680    -9.718    -0.039     (0)  
-   H[13C]O[18O]2-  2.092e-010  1.914e-010    -9.680    -9.718    -0.039     (0)  
-   [13C]O2[18O]-2  1.870e-010  1.310e-010    -9.728    -9.883    -0.155     (0)  
-[14C](-4)    0.000e+000
-   [14C]H4        0.000e+000  0.000e+000  -137.342  -137.341     0.001     (0)  
-[14C](4)     2.913e-016
-   H[14C]O3-      2.353e-016  2.152e-016   -15.628   -15.667    -0.039     (0)  
-   [14C]O2        4.895e-017  4.904e-017   -16.310   -16.309     0.001     (0)  
-   CaH[14C]O3+    4.968e-018  4.557e-018   -17.304   -17.341    -0.037     (0)  
-   H[14C][18O]O2-  4.694e-019  4.294e-019   -18.328   -18.367    -0.039     (0)  
-   H[14C]O[18O]O-  4.694e-019  4.294e-019   -18.328   -18.367    -0.039     (0)  
-   H[14C]O2[18O]-  4.694e-019  4.294e-019   -18.328   -18.367    -0.039     (0)  
-   Ca[14C]O3      2.724e-019  2.728e-019   -18.565   -18.564     0.001     (0)  
-   [14C]O[18O]    2.036e-019  2.039e-019   -18.691   -18.691     0.001     (0)  
-   [14C]O3-2      1.397e-019  9.788e-020   -18.855   -19.009    -0.155     (0)  
-   CaH[14C]O2[18O]+  9.912e-021  9.093e-021   -20.004   -20.041    -0.037     (0)  
-   CaH[14C][18O]O2+  9.912e-021  9.093e-021   -20.004   -20.041    -0.037     (0)  
-   CaH[14C]O[18O]O+  9.912e-021  9.093e-021   -20.004   -20.041    -0.037     (0)  
-   Ca[14C]O2[18O]  1.630e-021  1.633e-021   -20.788   -20.787     0.001     (0)  
-   H[14C][18O]O[18O]-  9.366e-022  8.568e-022   -21.028   -21.067    -0.039     (0)  
-   H[14C]O[18O]2-  9.366e-022  8.568e-022   -21.028   -21.067    -0.039     (0)  
-   H[14C][18O]2O-  9.366e-022  8.568e-022   -21.028   -21.067    -0.039     (0)  
-   [14C]O2[18O]-2  8.363e-022  5.858e-022   -21.078   -21.232    -0.155     (0)  
-[18O](-2)    1.109e-001
-   H2[18O]        1.108e-001  1.991e-003    -0.955    -2.701    -1.746     (0)  
-   HCO2[18O]-     9.384e-006  8.585e-006    -5.028    -5.066    -0.039     (0)  
-   HC[18O]O2-     9.384e-006  8.585e-006    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-     9.384e-006  8.585e-006    -5.028    -5.066    -0.039     (0)  
-   CO[18O]        4.141e-006  4.148e-006    -5.383    -5.382     0.001     (0)  
-   CaHCO2[18O]+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-[18O](0)     1.703e-016
-   O[18O]         1.700e-016  1.703e-016   -15.770   -15.769     0.001     (0)  
-   [18O]2         1.696e-019  1.699e-019   -18.771   -18.770     0.001     (0)  
-
-------------------------------Saturation indices-------------------------------
-
-	Phase               SI   log IAP   log K(298 K,   1 atm)
-
-	[13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
-	[13C]H4(g)     -123.13   -125.99   -2.86  [13C]H4
-	[13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
-	[13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
-	[14C][18O]2(g)  -20.21    -21.71   -1.50  [14C][18O]2
-	[14C]H4(g)     -134.48   -137.34   -2.86  [14C]H4
-	[14C]O2(g)      -14.84    -16.31   -1.47  [14C]O2
-	[14C]O[18O](g)  -17.22    -19.01   -1.79  [14C]O[18O]
-	[18O]2(g)       -16.48    -18.77   -2.29  [18O]2
-	C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
-	Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
-	Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
-	Ca[13C]O3(s)     -1.96      6.24    8.20  Ca[13C]O3
-	Ca[13C]O[18O]2(s)  -6.86      0.84    7.69  Ca[13C]O[18O]2
-	Ca[14C][18O]3(s) -21.37    -13.22    8.15  Ca[14C][18O]3
-	Ca[14C]O2[18O](s) -15.52     -7.82    7.70  Ca[14C]O2[18O]
-	Ca[14C]O3(s)    -13.31     -5.11    8.19  Ca[14C]O3
-	Ca[14C]O[18O]2(s) -18.20    -10.52    7.69  Ca[14C]O[18O]2
-	CaC[18O]3(s)     -8.07      0.09    8.16  CaC[18O]3
-	CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
-	CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
-	Calcite          -0.01     -8.49   -8.48  CaCO3
-	CH4(g)         -121.17   -124.03   -2.86  CH4
-	CO2(g)           -1.53     -3.00   -1.47  CO2
-	CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-	H2(g)           -36.36    -39.51   -3.15  H2
-	H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
-	H2O(g)           -1.51     -0.00    1.51  H2O
-	O2(g)           -10.48    -13.37   -2.89  O2
-	O[18O](g)       -13.18    -16.07   -2.89  O[18O]
-
-
-------------------
-End of simulation.
-------------------
-
--------------------------------------
-Reading input data for simulation 45.
--------------------------------------
-
-	USE solution 1	
-	USE solid_solution 1	
-	USE reaction 1	
-	SAVE solution 1	        
-	END	
------------------------------------------
-Beginning of batch-reaction calculations.
------------------------------------------
-
-Reaction step 1.
-
-Using solution 1.	Solution after simulation 44.
-Using solid solution assemblage 1.	With [14C]
-Using reaction 1.	
-
-Reaction 1.	
-
-	 5.000e-004 moles of the following reaction have been added:
-
-	                 Relative
-	Reactant            moles
-
-	CaCO2[18O](s)        0.00608
-	CaCO[18O]2(s)        0.00001
-	CaC[18O]3(s)         0.00000
-	Ca[13C]O2[18O](s)      0.00007
-	Ca[13C]O3(s)         0.01101
-	Ca[13C]O[18O]2(s)      0.00000
-	Ca[13C][18O]3(s)      0.00000
-	Calcite              0.98283
-
-	                 Relative
-	Element             moles
-	C                    0.98893
-	Ca                   1.00000
-	O                    2.99384
-	[13C]                0.01108
-	[18O]                0.00618
-
-----------------------------------User print-----------------------------------
-
-Calcite added:   1.9000e-002 
-
---------------------------------Solid solutions--------------------------------
-
-
-Solid solution                Component        Moles  Delta moles   Mole fract
-
-Calcite                                    5.00e-004
-                                Calcite    4.91e-004    4.91e-004    9.83e-001
-                          CaCO2[18O](s)    3.03e-006    3.03e-006    6.05e-003
-                          CaCO[18O]2(s)    6.21e-009    6.21e-009    1.24e-005
-                           CaC[18O]3(s)    4.25e-012    4.25e-012    8.50e-009
-                           Ca[13C]O3(s)    5.50e-006    5.50e-006    1.10e-002
-                      Ca[13C]O2[18O](s)    3.39e-008    3.39e-008    6.78e-005
-                      Ca[13C]O[18O]2(s)    6.95e-011    6.95e-011    1.39e-007
-                       Ca[13C][18O]3(s)    4.76e-014    4.76e-014    9.52e-011
-                           Ca[14C]O3(s)    2.27e-017    2.27e-017    4.55e-014
-                      Ca[14C]O2[18O](s)    1.40e-019    1.40e-019    2.80e-016
-                      Ca[14C]O[18O]2(s)    2.87e-022    2.87e-022    5.75e-019
-                       Ca[14C][18O]3(s)    1.97e-025    1.96e-025    3.93e-022
-
---------------------------------Isotope Ratios---------------------------------
-
-            Isotope Ratio	       Ratio	    Input Units
-
-     R(18O)              	1.99519e-003	        -4.9909  permil    
-     R(13C)              	1.11555e-002	        -2.2131  permil    
-     R(14C)              	4.59446e-014	         3.9072  pmc       
-     R(18O) H2O(l)       	1.99519e-003	        -4.9925  permil    
-     R(18O) OH-          	1.92122e-003	         -41.88  permil    
-     R(18O) H3O+         	2.04132e-003	         18.015  permil    
-     R(18O) O2(aq)       	1.99519e-003	        -4.9925  permil    
-     R(13C) CO2(aq)      	1.10756e-002	        -9.3539  permil    
-     R(14C) CO2(aq)      	4.52889e-014	         3.8515  pmc       
-     R(18O) CO2(aq)      	2.07915e-003	         36.881  permil    
-     R(18O) HCO3-        	1.99519e-003	        -4.9925  permil    
-     R(13C) HCO3-        	1.11720e-002	       -0.73536  permil    
-     R(14C) HCO3-        	4.60803e-014	         3.9188  pmc       
-     R(18O) CO3-2        	1.99519e-003	        -4.9925  permil    
-     R(13C) CO3-2        	1.11559e-002	        -2.1694  permil    
-     R(14C) CO3-2        	4.59481e-014	         3.9075  pmc       
-     R(18O) Calcite      	2.05263e-003	         23.654  permil    
-     R(13C) Calcite      	1.11941e-002	         1.2438  permil    
-     R(14C) Calcite      	4.62630e-014	         3.9343  pmc       
-
---------------------------------Isotope Alphas---------------------------------
-
-                                                              1000ln(Alpha)
-                                                         ----------------------
-     Isotope Ratio                   Solution alpha      Solution        25.0 C
-
-Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
-Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
-Alpha 18O O2(aq)/H2O(l)                           1  -2.2858e-009             0
-Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1   1.1102e-012             0
-Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
-Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1  -1.5585e-009             0
-Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
-Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
-Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
-Alpha 13C Calcite/CO2(aq)                    1.0107        10.641        10.641
-Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	C                5.840e-003  5.823e-003
-	Ca               2.451e-003  2.444e-003
-	[13C]            6.515e-005  6.496e-005
-	[14C]            2.683e-016  2.675e-016
-	[18O]            1.109e-001  1.106e-001
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   6.989      Charge balance
-                                       pe  =  11.195      Adjusted to redox equilibrium
-                        Activity of water  =   0.998
-                           Ionic strength  =  7.138e-003
-                       Mass of water (kg)  =  9.971e-001
-                 Total alkalinity (eq/kg)  =  4.902e-003
-                       Total CO2 (mol/kg)  =  5.840e-003
-                      Temperature (deg C)  =  25.00
-                  Electrical balance (eq)  = -3.109e-015
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  55
-                                  Total H  = 1.110126e+002
-                                  Total O  = 5.540996e+001
-
-----------------------------Distribution of species----------------------------
-
-                                               Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
-
-   H3O+           1.111e-007  1.027e-007    -6.954    -6.989    -0.034     (0)  
-   OH-            1.063e-007  9.713e-008    -6.973    -7.013    -0.039     (0)  
-   H2O            5.556e+001  9.980e-001     1.745    -0.001     0.000     18.07
-C(-4)        0.000e+000
-   CH4            0.000e+000  0.000e+000  -124.070  -124.070     0.001     (0)  
-C(4)         5.840e-003
-   HCO3-          4.703e-003  4.303e-003    -2.328    -2.366    -0.039     (0)  
-   CO2            9.958e-004  9.974e-004    -3.002    -3.001     0.001     (0)  
-   CaHCO3+        9.932e-005  9.111e-005    -4.003    -4.040    -0.037     (0)  
-   HC[18O]O2-     9.384e-006  8.585e-006    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-     9.384e-006  8.585e-006    -5.028    -5.066    -0.039     (0)  
-   HCO2[18O]-     9.384e-006  8.585e-006    -5.028    -5.066    -0.039     (0)  
-   CaCO3          5.461e-006  5.469e-006    -5.263    -5.262     0.001     (0)  
-   CO[18O]        4.141e-006  4.148e-006    -5.383    -5.382     0.001     (0)  
-   CO3-2          2.801e-006  1.962e-006    -5.553    -5.707    -0.155     (0)  
-   CaHCO2[18O]+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaCO2[18O]     3.268e-008  3.274e-008    -7.486    -7.485     0.001     (0)  
-   HC[18O]O[18O]-  1.872e-008  1.713e-008    -7.728    -7.766    -0.039     (0)  
-   HCO[18O]2-     1.872e-008  1.713e-008    -7.728    -7.766    -0.039     (0)  
-   HC[18O]2O-     1.872e-008  1.713e-008    -7.728    -7.766    -0.039     (0)  
-   CO2[18O]-2     1.677e-008  1.175e-008    -7.776    -7.930    -0.155     (0)  
-Ca           2.451e-003
-   Ca+2           2.345e-003  1.659e-003    -2.630    -2.780    -0.150     (0)  
-   CaHCO3+        9.932e-005  9.111e-005    -4.003    -4.040    -0.037     (0)  
-   CaCO3          5.461e-006  5.469e-006    -5.263    -5.262     0.001     (0)  
-   CaH[13C]O3+    1.110e-006  1.018e-006    -5.955    -5.992    -0.037     (0)  
-   CaHCO2[18O]+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   Ca[13C]O3      6.092e-008  6.102e-008    -7.215    -7.215     0.001     (0)  
-   CaCO2[18O]     3.268e-008  3.274e-008    -7.486    -7.485     0.001     (0)  
-H(0)         6.098e-040
-   H2             3.049e-040  3.054e-040   -39.516   -39.515     0.001     (0)  
-O(0)         8.924e-014
-   O2             4.444e-014  4.452e-014   -13.352   -13.351     0.001     (0)  
-   O[18O]         1.774e-016  1.776e-016   -15.751   -15.750     0.001     (0)  
-[13C](-4)    0.000e+000
-   [13C]H4        0.000e+000  0.000e+000  -126.026  -126.025     0.001     (0)  
-[13C](4)     6.515e-005
-   H[13C]O3-      5.255e-005  4.807e-005    -4.279    -4.318    -0.039     (0)  
-   [13C]O2        1.103e-005  1.105e-005    -4.957    -4.957     0.001     (0)  
-   CaH[13C]O3+    1.110e-006  1.018e-006    -5.955    -5.992    -0.037     (0)  
-   H[13C][18O]O2-  1.048e-007  9.592e-008    -6.979    -7.018    -0.039     (0)  
-   H[13C]O[18O]O-  1.048e-007  9.592e-008    -6.979    -7.018    -0.039     (0)  
-   H[13C]O2[18O]-  1.048e-007  9.592e-008    -6.979    -7.018    -0.039     (0)  
-   Ca[13C]O3      6.092e-008  6.102e-008    -7.215    -7.215     0.001     (0)  
-   [13C]O[18O]    4.586e-008  4.594e-008    -7.339    -7.338     0.001     (0)  
-   [13C]O3-2      3.125e-008  2.189e-008    -7.505    -7.660    -0.155     (0)  
-   CaH[13C][18O]O2+  2.214e-009  2.031e-009    -8.655    -8.692    -0.037     (0)  
-   CaH[13C]O2[18O]+  2.214e-009  2.031e-009    -8.655    -8.692    -0.037     (0)  
-   CaH[13C]O[18O]O+  2.214e-009  2.031e-009    -8.655    -8.692    -0.037     (0)  
-   Ca[13C]O2[18O]  3.646e-010  3.652e-010    -9.438    -9.437     0.001     (0)  
-   H[13C][18O]O[18O]-  2.092e-010  1.914e-010    -9.679    -9.718    -0.039     (0)  
-   H[13C][18O]2O-  2.092e-010  1.914e-010    -9.679    -9.718    -0.039     (0)  
-   H[13C]O[18O]2-  2.092e-010  1.914e-010    -9.679    -9.718    -0.039     (0)  
-   [13C]O2[18O]-2  1.870e-010  1.310e-010    -9.728    -9.883    -0.155     (0)  
-[14C](-4)    0.000e+000
-   [14C]H4        0.000e+000  0.000e+000  -137.414  -137.414     0.001     (0)  
-[14C](4)     2.683e-016
-   H[14C]O3-      2.167e-016  1.983e-016   -15.664   -15.703    -0.039     (0)  
-   [14C]O2        4.510e-017  4.517e-017   -16.346   -16.345     0.001     (0)  
-   CaH[14C]O3+    4.577e-018  4.198e-018   -17.339   -17.377    -0.037     (0)  
-   H[14C][18O]O2-  4.324e-019  3.956e-019   -18.364   -18.403    -0.039     (0)  
-   H[14C]O[18O]O-  4.324e-019  3.956e-019   -18.364   -18.403    -0.039     (0)  
-   H[14C]O2[18O]-  4.324e-019  3.956e-019   -18.364   -18.403    -0.039     (0)  
-   Ca[14C]O3      2.509e-019  2.513e-019   -18.600   -18.600     0.001     (0)  
-   [14C]O[18O]    1.875e-019  1.878e-019   -18.727   -18.726     0.001     (0)  
-   [14C]O3-2      1.287e-019  9.017e-020   -18.890   -19.045    -0.155     (0)  
-   CaH[14C]O2[18O]+  9.132e-021  8.377e-021   -20.039   -20.077    -0.037     (0)  
-   CaH[14C][18O]O2+  9.132e-021  8.377e-021   -20.039   -20.077    -0.037     (0)  
-   CaH[14C]O[18O]O+  9.132e-021  8.377e-021   -20.039   -20.077    -0.037     (0)  
-   Ca[14C]O2[18O]  1.502e-021  1.504e-021   -20.823   -20.823     0.001     (0)  
-   H[14C]O[18O]2-  8.628e-022  7.893e-022   -21.064   -21.103    -0.039     (0)  
-   H[14C][18O]2O-  8.628e-022  7.893e-022   -21.064   -21.103    -0.039     (0)  
-   H[14C][18O]O[18O]-  8.628e-022  7.893e-022   -21.064   -21.103    -0.039     (0)  
-   [14C]O2[18O]-2  7.704e-022  5.397e-022   -21.113   -21.268    -0.155     (0)  
-[18O](-2)    1.109e-001
-   H2[18O]        1.108e-001  1.991e-003    -0.955    -2.701    -1.746     (0)  
-   HCO2[18O]-     9.384e-006  8.585e-006    -5.028    -5.066    -0.039     (0)  
-   HC[18O]O2-     9.384e-006  8.585e-006    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-     9.384e-006  8.585e-006    -5.028    -5.066    -0.039     (0)  
-   CO[18O]        4.141e-006  4.148e-006    -5.383    -5.382     0.001     (0)  
-   CaHCO2[18O]+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-[18O](0)     1.777e-016
-   O[18O]         1.774e-016  1.776e-016   -15.751   -15.750     0.001     (0)  
-   [18O]2         1.769e-019  1.772e-019   -18.752   -18.751     0.001     (0)  
-
-------------------------------Saturation indices-------------------------------
-
-	Phase               SI   log IAP   log K(298 K,   1 atm)
-
-	[13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
-	[13C]H4(g)     -123.17   -126.03   -2.86  [13C]H4
-	[13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
-	[13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
-	[14C][18O]2(g)  -20.24    -21.75   -1.50  [14C][18O]2
-	[14C]H4(g)     -134.55   -137.41   -2.86  [14C]H4
-	[14C]O2(g)      -14.88    -16.35   -1.47  [14C]O2
-	[14C]O[18O](g)  -17.26    -19.05   -1.79  [14C]O[18O]
-	[18O]2(g)       -16.46    -18.75   -2.29  [18O]2
-	C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
-	Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
-	Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
-	Ca[13C]O3(s)     -1.96      6.24    8.20  Ca[13C]O3
-	Ca[13C]O[18O]2(s)  -6.86      0.84    7.69  Ca[13C]O[18O]2
-	Ca[14C][18O]3(s) -21.41    -13.25    8.15  Ca[14C][18O]3
-	Ca[14C]O2[18O](s) -15.55     -7.85    7.70  Ca[14C]O2[18O]
-	Ca[14C]O3(s)    -13.34     -5.15    8.19  Ca[14C]O3
-	Ca[14C]O[18O]2(s) -18.24    -10.55    7.69  Ca[14C]O[18O]2
-	CaC[18O]3(s)     -8.07      0.09    8.16  CaC[18O]3
-	CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
-	CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
-	Calcite          -0.01     -8.49   -8.48  CaCO3
-	CH4(g)         -121.21   -124.07   -2.86  CH4
-	CO2(g)           -1.53     -3.00   -1.47  CO2
-	CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-	H2(g)           -36.37    -39.52   -3.15  H2
-	H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
-	H2O(g)           -1.51     -0.00    1.51  H2O
-	O2(g)           -10.46    -13.35   -2.89  O2
-	O[18O](g)       -13.16    -16.05   -2.89  O[18O]
-
-
-------------------
-End of simulation.
-------------------
-
--------------------------------------
-Reading input data for simulation 46.
--------------------------------------
-
-	USE solution 1	
-	USE solid_solution 1	
-	USE reaction 1	
-	SAVE solution 1	        
-	END	
------------------------------------------
-Beginning of batch-reaction calculations.
------------------------------------------
-
-Reaction step 1.
-
-Using solution 1.	Solution after simulation 45.
-Using solid solution assemblage 1.	With [14C]
-Using reaction 1.	
-
-Reaction 1.	
-
-	 5.000e-004 moles of the following reaction have been added:
-
-	                 Relative
-	Reactant            moles
-
-	CaCO2[18O](s)        0.00608
-	CaCO[18O]2(s)        0.00001
-	CaC[18O]3(s)         0.00000
-	Ca[13C]O2[18O](s)      0.00007
-	Ca[13C]O3(s)         0.01101
-	Ca[13C]O[18O]2(s)      0.00000
-	Ca[13C][18O]3(s)      0.00000
-	Calcite              0.98283
-
-	                 Relative
-	Element             moles
-	C                    0.98893
-	Ca                   1.00000
-	O                    2.99384
-	[13C]                0.01108
-	[18O]                0.00618
-
-----------------------------------User print-----------------------------------
-
-Calcite added:   1.9500e-002 
-
---------------------------------Solid solutions--------------------------------
-
-
-Solid solution                Component        Moles  Delta moles   Mole fract
-
-Calcite                                    5.00e-004
-                                Calcite    4.91e-004    4.91e-004    9.83e-001
-                          CaCO2[18O](s)    3.03e-006    3.03e-006    6.05e-003
-                          CaCO[18O]2(s)    6.21e-009    6.21e-009    1.24e-005
-                           CaC[18O]3(s)    4.25e-012    4.25e-012    8.50e-009
-                           Ca[13C]O3(s)    5.50e-006    5.50e-006    1.10e-002
-                      Ca[13C]O2[18O](s)    3.39e-008    3.39e-008    6.78e-005
-                      Ca[13C]O[18O]2(s)    6.95e-011    6.95e-011    1.39e-007
-                       Ca[13C][18O]3(s)    4.76e-014    4.76e-014    9.52e-011
-                           Ca[14C]O3(s)    2.09e-017    2.09e-017    4.19e-014
-                      Ca[14C]O2[18O](s)    1.29e-019    1.29e-019    2.58e-016
-                      Ca[14C]O[18O]2(s)    2.65e-022    2.65e-022    5.29e-019
-                       Ca[14C][18O]3(s)    1.81e-025    1.80e-025    3.62e-022
-
---------------------------------Isotope Ratios---------------------------------
-
-            Isotope Ratio	       Ratio	    Input Units
-
-     R(18O)              	1.99519e-003	        -4.9908  permil    
-     R(13C)              	1.11562e-002	        -2.1483  permil    
-     R(14C)              	4.23255e-014	         3.5994  pmc       
-     R(18O) H2O(l)       	1.99519e-003	        -4.9923  permil    
-     R(18O) OH-          	1.92122e-003	         -41.88  permil    
-     R(18O) H3O+         	2.04132e-003	         18.016  permil    
-     R(18O) O2(aq)       	1.99519e-003	        -4.9923  permil    
-     R(13C) CO2(aq)      	1.10763e-002	        -9.2895  permil    
-     R(14C) CO2(aq)      	4.17214e-014	         3.5481  pmc       
-     R(18O) CO2(aq)      	2.07916e-003	         36.882  permil    
-     R(18O) HCO3-        	1.99519e-003	        -4.9923  permil    
-     R(13C) HCO3-        	1.11727e-002	       -0.67047  permil    
-     R(14C) HCO3-        	4.24505e-014	         3.6101  pmc       
-     R(18O) CO3-2        	1.99519e-003	        -4.9923  permil    
-     R(13C) CO3-2        	1.11567e-002	        -2.1046  permil    
-     R(14C) CO3-2        	4.23287e-014	         3.5997  pmc       
-     R(18O) Calcite      	2.05263e-003	         23.654  permil    
-     R(13C) Calcite      	1.11948e-002	         1.3089  permil    
-     R(14C) Calcite      	4.26188e-014	         3.6244  pmc       
-
---------------------------------Isotope Alphas---------------------------------
-
-                                                              1000ln(Alpha)
-                                                         ----------------------
-     Isotope Ratio                   Solution alpha      Solution        25.0 C
-
-Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
-Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
-Alpha 18O O2(aq)/H2O(l)                           1  -2.2577e-009             0
-Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1  -3.4417e-012             0
-Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
-Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1  -1.7297e-009             0
-Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
-Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
-Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
-Alpha 13C Calcite/CO2(aq)                    1.0107        10.641        10.641
-Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	C                5.840e-003  5.823e-003
-	Ca               2.451e-003  2.444e-003
-	[13C]            6.515e-005  6.496e-005
-	[14C]            2.472e-016  2.465e-016
-	[18O]            1.109e-001  1.106e-001
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   6.989      Charge balance
-                                       pe  =  11.175      Adjusted to redox equilibrium
-                        Activity of water  =   0.998
-                           Ionic strength  =  7.138e-003
-                       Mass of water (kg)  =  9.971e-001
-                 Total alkalinity (eq/kg)  =  4.902e-003
-                       Total CO2 (mol/kg)  =  5.840e-003
-                      Temperature (deg C)  =  25.00
-                  Electrical balance (eq)  = -3.091e-015
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  29
-                                  Total H  = 1.110126e+002
-                                  Total O  = 5.540996e+001
-
-----------------------------Distribution of species----------------------------
-
-                                               Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
-
-   H3O+           1.111e-007  1.027e-007    -6.954    -6.989    -0.034     (0)  
-   OH-            1.063e-007  9.713e-008    -6.973    -7.013    -0.039     (0)  
-   H2O            5.556e+001  9.980e-001     1.745    -0.001     0.000     18.07
-C(-4)        0.000e+000
-   CH4            0.000e+000  0.000e+000  -123.912  -123.912     0.001     (0)  
-C(4)         5.840e-003
-   HCO3-          4.703e-003  4.303e-003    -2.328    -2.366    -0.039     (0)  
-   CO2            9.958e-004  9.974e-004    -3.002    -3.001     0.001     (0)  
-   CaHCO3+        9.932e-005  9.111e-005    -4.003    -4.040    -0.037     (0)  
-   HCO[18O]O-     9.384e-006  8.585e-006    -5.028    -5.066    -0.039     (0)  
-   HCO2[18O]-     9.384e-006  8.585e-006    -5.028    -5.066    -0.039     (0)  
-   HC[18O]O2-     9.384e-006  8.585e-006    -5.028    -5.066    -0.039     (0)  
-   CaCO3          5.461e-006  5.469e-006    -5.263    -5.262     0.001     (0)  
-   CO[18O]        4.141e-006  4.148e-006    -5.383    -5.382     0.001     (0)  
-   CO3-2          2.801e-006  1.962e-006    -5.553    -5.707    -0.155     (0)  
-   CaHCO2[18O]+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaCO2[18O]     3.268e-008  3.274e-008    -7.486    -7.485     0.001     (0)  
-   HC[18O]O[18O]-  1.872e-008  1.713e-008    -7.728    -7.766    -0.039     (0)  
-   HCO[18O]2-     1.872e-008  1.713e-008    -7.728    -7.766    -0.039     (0)  
-   HC[18O]2O-     1.872e-008  1.713e-008    -7.728    -7.766    -0.039     (0)  
-   CO2[18O]-2     1.677e-008  1.175e-008    -7.776    -7.930    -0.155     (0)  
-Ca           2.451e-003
-   Ca+2           2.345e-003  1.659e-003    -2.630    -2.780    -0.150     (0)  
-   CaHCO3+        9.932e-005  9.111e-005    -4.003    -4.040    -0.037     (0)  
-   CaCO3          5.461e-006  5.469e-006    -5.263    -5.262     0.001     (0)  
-   CaH[13C]O3+    1.110e-006  1.018e-006    -5.955    -5.992    -0.037     (0)  
-   CaHCO2[18O]+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   Ca[13C]O3      6.092e-008  6.102e-008    -7.215    -7.215     0.001     (0)  
-   CaCO2[18O]     3.268e-008  3.274e-008    -7.486    -7.485     0.001     (0)  
-H(0)         6.678e-040
-   H2             3.339e-040  3.345e-040   -39.476   -39.476     0.001     (0)  
-O(0)         7.441e-014
-   O2             3.706e-014  3.712e-014   -13.431   -13.430     0.001     (0)  
-   O[18O]         1.479e-016  1.481e-016   -15.830   -15.829     0.001     (0)  
-[13C](-4)    0.000e+000
-   [13C]H4        0.000e+000  0.000e+000  -125.868  -125.867     0.001     (0)  
-[13C](4)     6.515e-005
-   H[13C]O3-      5.255e-005  4.808e-005    -4.279    -4.318    -0.039     (0)  
-   [13C]O2        1.103e-005  1.105e-005    -4.957    -4.957     0.001     (0)  
-   CaH[13C]O3+    1.110e-006  1.018e-006    -5.955    -5.992    -0.037     (0)  
-   H[13C]O[18O]O-  1.048e-007  9.592e-008    -6.979    -7.018    -0.039     (0)  
-   H[13C]O2[18O]-  1.048e-007  9.592e-008    -6.979    -7.018    -0.039     (0)  
-   H[13C][18O]O2-  1.048e-007  9.592e-008    -6.979    -7.018    -0.039     (0)  
-   Ca[13C]O3      6.092e-008  6.102e-008    -7.215    -7.215     0.001     (0)  
-   [13C]O[18O]    4.587e-008  4.594e-008    -7.339    -7.338     0.001     (0)  
-   [13C]O3-2      3.125e-008  2.189e-008    -7.505    -7.660    -0.155     (0)  
-   CaH[13C]O2[18O]+  2.214e-009  2.031e-009    -8.655    -8.692    -0.037     (0)  
-   CaH[13C]O[18O]O+  2.214e-009  2.031e-009    -8.655    -8.692    -0.037     (0)  
-   CaH[13C][18O]O2+  2.214e-009  2.031e-009    -8.655    -8.692    -0.037     (0)  
-   Ca[13C]O2[18O]  3.646e-010  3.652e-010    -9.438    -9.437     0.001     (0)  
-   H[13C][18O]O[18O]-  2.092e-010  1.914e-010    -9.679    -9.718    -0.039     (0)  
-   H[13C][18O]2O-  2.092e-010  1.914e-010    -9.679    -9.718    -0.039     (0)  
-   H[13C]O[18O]2-  2.092e-010  1.914e-010    -9.679    -9.718    -0.039     (0)  
-   [13C]O2[18O]-2  1.871e-010  1.310e-010    -9.728    -9.883    -0.155     (0)  
-[14C](-4)    0.000e+000
-   [14C]H4        0.000e+000  0.000e+000  -137.292  -137.291     0.001     (0)  
-[14C](4)     2.472e-016
-   H[14C]O3-      1.997e-016  1.827e-016   -15.700   -15.738    -0.039     (0)  
-   [14C]O2        4.155e-017  4.161e-017   -16.381   -16.381     0.001     (0)  
-   CaH[14C]O3+    4.216e-018  3.868e-018   -17.375   -17.413    -0.037     (0)  
-   H[14C][18O]O2-  3.984e-019  3.645e-019   -18.400   -18.438    -0.039     (0)  
-   H[14C]O[18O]O-  3.984e-019  3.645e-019   -18.400   -18.438    -0.039     (0)  
-   H[14C]O2[18O]-  3.984e-019  3.645e-019   -18.400   -18.438    -0.039     (0)  
-   Ca[14C]O3      2.311e-019  2.315e-019   -18.636   -18.635     0.001     (0)  
-   [14C]O[18O]    1.728e-019  1.730e-019   -18.763   -18.762     0.001     (0)  
-   [14C]O3-2      1.186e-019  8.306e-020   -18.926   -19.081    -0.155     (0)  
-   CaH[14C]O2[18O]+  8.412e-021  7.717e-021   -20.075   -20.113    -0.037     (0)  
-   CaH[14C][18O]O2+  8.412e-021  7.717e-021   -20.075   -20.113    -0.037     (0)  
-   CaH[14C]O[18O]O+  8.412e-021  7.717e-021   -20.075   -20.113    -0.037     (0)  
-   Ca[14C]O2[18O]  1.383e-021  1.386e-021   -20.859   -20.858     0.001     (0)  
-   H[14C][18O]2O-  7.948e-022  7.272e-022   -21.100   -21.138    -0.039     (0)  
-   H[14C][18O]O[18O]-  7.948e-022  7.272e-022   -21.100   -21.138    -0.039     (0)  
-   H[14C]O[18O]2-  7.948e-022  7.272e-022   -21.100   -21.138    -0.039     (0)  
-   [14C]O2[18O]-2  7.097e-022  4.972e-022   -21.149   -21.303    -0.155     (0)  
-[18O](-2)    1.109e-001
-   H2[18O]        1.108e-001  1.991e-003    -0.955    -2.701    -1.746     (0)  
-   HCO2[18O]-     9.384e-006  8.585e-006    -5.028    -5.066    -0.039     (0)  
-   HC[18O]O2-     9.384e-006  8.585e-006    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-     9.384e-006  8.585e-006    -5.028    -5.066    -0.039     (0)  
-   CO[18O]        4.141e-006  4.148e-006    -5.383    -5.382     0.001     (0)  
-   CaHCO2[18O]+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-[18O](0)     1.482e-016
-   O[18O]         1.479e-016  1.481e-016   -15.830   -15.829     0.001     (0)  
-   [18O]2         1.475e-019  1.478e-019   -18.831   -18.830     0.001     (0)  
-
-------------------------------Saturation indices-------------------------------
-
-	Phase               SI   log IAP   log K(298 K,   1 atm)
-
-	[13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
-	[13C]H4(g)     -123.01   -125.87   -2.86  [13C]H4
-	[13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
-	[13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
-	[14C][18O]2(g)  -20.28    -21.78   -1.50  [14C][18O]2
-	[14C]H4(g)     -134.43   -137.29   -2.86  [14C]H4
-	[14C]O2(g)      -14.91    -16.38   -1.47  [14C]O2
-	[14C]O[18O](g)  -17.29    -19.08   -1.79  [14C]O[18O]
-	[18O]2(g)       -16.54    -18.83   -2.29  [18O]2
-	C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
-	Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
-	Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
-	Ca[13C]O3(s)     -1.96      6.24    8.20  Ca[13C]O3
-	Ca[13C]O[18O]2(s)  -6.86      0.84    7.69  Ca[13C]O[18O]2
-	Ca[14C][18O]3(s) -21.44    -13.29    8.15  Ca[14C][18O]3
-	Ca[14C]O2[18O](s) -15.59     -7.89    7.70  Ca[14C]O2[18O]
-	Ca[14C]O3(s)    -13.38     -5.19    8.19  Ca[14C]O3
-	Ca[14C]O[18O]2(s) -18.28    -10.59    7.69  Ca[14C]O[18O]2
-	CaC[18O]3(s)     -8.07      0.09    8.16  CaC[18O]3
-	CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
-	CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
-	Calcite          -0.01     -8.49   -8.48  CaCO3
-	CH4(g)         -121.05   -123.91   -2.86  CH4
-	CO2(g)           -1.53     -3.00   -1.47  CO2
-	CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-	H2(g)           -36.33    -39.48   -3.15  H2
-	H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
-	H2O(g)           -1.51     -0.00    1.51  H2O
-	O2(g)           -10.54    -13.43   -2.89  O2
-	O[18O](g)       -13.24    -16.13   -2.89  O[18O]
-
-
-------------------
-End of simulation.
-------------------
-
--------------------------------------
-Reading input data for simulation 47.
--------------------------------------
-
-	USE solution 1	
-	USE solid_solution 1	
-	USE reaction 1	
-	SAVE solution 1	        
-	END	
------------------------------------------
-Beginning of batch-reaction calculations.
------------------------------------------
-
-Reaction step 1.
-
-Using solution 1.	Solution after simulation 46.
-Using solid solution assemblage 1.	With [14C]
-Using reaction 1.	
-
-Reaction 1.	
-
-	 5.000e-004 moles of the following reaction have been added:
-
-	                 Relative
-	Reactant            moles
-
-	CaCO2[18O](s)        0.00608
-	CaCO[18O]2(s)        0.00001
-	CaC[18O]3(s)         0.00000
-	Ca[13C]O2[18O](s)      0.00007
-	Ca[13C]O3(s)         0.01101
-	Ca[13C]O[18O]2(s)      0.00000
-	Ca[13C][18O]3(s)      0.00000
-	Calcite              0.98283
-
-	                 Relative
-	Element             moles
-	C                    0.98893
-	Ca                   1.00000
-	O                    2.99384
-	[13C]                0.01108
-	[18O]                0.00618
-
-----------------------------------User print-----------------------------------
-
-Calcite added:   2.0000e-002 
-
---------------------------------Solid solutions--------------------------------
-
-
-Solid solution                Component        Moles  Delta moles   Mole fract
-
-Calcite                                    5.00e-004
-                                Calcite    4.91e-004    4.91e-004    9.83e-001
-                          CaCO2[18O](s)    3.03e-006    3.03e-006    6.05e-003
-                          CaCO[18O]2(s)    6.21e-009    6.21e-009    1.24e-005
-                           CaC[18O]3(s)    4.25e-012    4.25e-012    8.50e-009
-                           Ca[13C]O3(s)    5.50e-006    5.50e-006    1.10e-002
-                      Ca[13C]O2[18O](s)    3.39e-008    3.39e-008    6.78e-005
-                      Ca[13C]O[18O]2(s)    6.95e-011    6.95e-011    1.39e-007
-                       Ca[13C][18O]3(s)    4.76e-014    4.76e-014    9.52e-011
-                           Ca[14C]O3(s)    1.93e-017    1.93e-017    3.86e-014
-                      Ca[14C]O2[18O](s)    1.19e-019    1.19e-019    2.38e-016
-                      Ca[14C]O[18O]2(s)    2.44e-022    2.44e-022    4.88e-019
-                       Ca[14C][18O]3(s)    1.67e-025    1.66e-025    3.34e-022
-
---------------------------------Isotope Ratios---------------------------------
-
-            Isotope Ratio	       Ratio	    Input Units
-
-     R(18O)              	1.99519e-003	        -4.9907  permil    
-     R(13C)              	1.11568e-002	        -2.0886  permil    
-     R(14C)              	3.89914e-014	         3.3159  pmc       
-     R(18O) H2O(l)       	1.99519e-003	        -4.9922  permil    
-     R(18O) OH-          	1.92122e-003	        -41.879  permil    
-     R(18O) H3O+         	2.04133e-003	         18.016  permil    
-     R(18O) O2(aq)       	1.99519e-003	        -4.9922  permil    
-     R(13C) CO2(aq)      	1.10770e-002	        -9.2303  permil    
-     R(14C) CO2(aq)      	3.84349e-014	         3.2686  pmc       
-     R(18O) CO2(aq)      	2.07916e-003	         36.882  permil    
-     R(18O) HCO3-        	1.99519e-003	        -4.9922  permil    
-     R(13C) HCO3-        	1.11734e-002	       -0.61068  permil    
-     R(14C) HCO3-        	3.91066e-014	         3.3257  pmc       
-     R(18O) CO3-2        	1.99519e-003	        -4.9922  permil    
-     R(13C) CO3-2        	1.11573e-002	        -2.0449  permil    
-     R(14C) CO3-2        	3.89944e-014	         3.3162  pmc       
-     R(18O) Calcite      	2.05263e-003	         23.654  permil    
-     R(13C) Calcite      	1.11955e-002	         1.3688  permil    
-     R(14C) Calcite      	3.92617e-014	         3.3389  pmc       
-
---------------------------------Isotope Alphas---------------------------------
-
-                                                              1000ln(Alpha)
-                                                         ----------------------
-     Isotope Ratio                   Solution alpha      Solution        25.0 C
-
-Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
-Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
-Alpha 18O O2(aq)/H2O(l)                           1  -2.2666e-009             0
-Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1  -2.2204e-013             0
-Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
-Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1  -1.7081e-009             0
-Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
-Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
-Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
-Alpha 13C Calcite/CO2(aq)                    1.0107        10.641        10.641
-Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	C                5.840e-003  5.823e-003
-	Ca               2.451e-003  2.444e-003
-	[13C]            6.515e-005  6.496e-005
-	[14C]            2.277e-016  2.270e-016
-	[18O]            1.109e-001  1.106e-001
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   6.989      Charge balance
-                                       pe  =  11.159      Adjusted to redox equilibrium
-                        Activity of water  =   0.998
-                           Ionic strength  =  7.138e-003
-                       Mass of water (kg)  =  9.971e-001
-                 Total alkalinity (eq/kg)  =  4.902e-003
-                       Total CO2 (mol/kg)  =  5.840e-003
-                      Temperature (deg C)  =  25.00
-                  Electrical balance (eq)  = -3.105e-015
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  26
-                                  Total H  = 1.110126e+002
-                                  Total O  = 5.540996e+001
-
-----------------------------Distribution of species----------------------------
-
-                                               Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
-
-   H3O+           1.111e-007  1.027e-007    -6.954    -6.989    -0.034     (0)  
-   OH-            1.063e-007  9.713e-008    -6.973    -7.013    -0.039     (0)  
-   H2O            5.556e+001  9.980e-001     1.745    -0.001     0.000     18.07
-C(-4)        0.000e+000
-   CH4            0.000e+000  0.000e+000  -123.785  -123.784     0.001     (0)  
-C(4)         5.840e-003
-   HCO3-          4.703e-003  4.303e-003    -2.328    -2.366    -0.039     (0)  
-   CO2            9.958e-004  9.974e-004    -3.002    -3.001     0.001     (0)  
-   CaHCO3+        9.932e-005  9.111e-005    -4.003    -4.040    -0.037     (0)  
-   HCO2[18O]-     9.384e-006  8.585e-006    -5.028    -5.066    -0.039     (0)  
-   HC[18O]O2-     9.384e-006  8.585e-006    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-     9.384e-006  8.585e-006    -5.028    -5.066    -0.039     (0)  
-   CaCO3          5.461e-006  5.469e-006    -5.263    -5.262     0.001     (0)  
-   CO[18O]        4.141e-006  4.148e-006    -5.383    -5.382     0.001     (0)  
-   CO3-2          2.801e-006  1.962e-006    -5.553    -5.707    -0.155     (0)  
-   CaHCO2[18O]+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaCO2[18O]     3.268e-008  3.274e-008    -7.486    -7.485     0.001     (0)  
-   HC[18O]O[18O]-  1.872e-008  1.713e-008    -7.728    -7.766    -0.039     (0)  
-   HCO[18O]2-     1.872e-008  1.713e-008    -7.728    -7.766    -0.039     (0)  
-   HC[18O]2O-     1.872e-008  1.713e-008    -7.728    -7.766    -0.039     (0)  
-   CO2[18O]-2     1.677e-008  1.175e-008    -7.776    -7.930    -0.155     (0)  
-Ca           2.451e-003
-   Ca+2           2.345e-003  1.659e-003    -2.630    -2.780    -0.150     (0)  
-   CaHCO3+        9.932e-005  9.111e-005    -4.003    -4.040    -0.037     (0)  
-   CaCO3          5.461e-006  5.469e-006    -5.263    -5.262     0.001     (0)  
-   CaH[13C]O3+    1.110e-006  1.018e-006    -5.955    -5.992    -0.037     (0)  
-   CaHCO2[18O]+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   Ca[13C]O3      6.092e-008  6.102e-008    -7.215    -7.214     0.001     (0)  
-   CaCO2[18O]     3.268e-008  3.274e-008    -7.486    -7.485     0.001     (0)  
-H(0)         7.187e-040
-   H2             3.594e-040  3.599e-040   -39.444   -39.444     0.001     (0)  
-O(0)         6.424e-014
-   O2             3.199e-014  3.204e-014   -13.495   -13.494     0.001     (0)  
-   O[18O]         1.277e-016  1.279e-016   -15.894   -15.893     0.001     (0)  
-[13C](-4)    0.000e+000
-   [13C]H4        0.000e+000  0.000e+000  -125.740  -125.740     0.001     (0)  
-[13C](4)     6.515e-005
-   H[13C]O3-      5.255e-005  4.808e-005    -4.279    -4.318    -0.039     (0)  
-   [13C]O2        1.103e-005  1.105e-005    -4.957    -4.957     0.001     (0)  
-   CaH[13C]O3+    1.110e-006  1.018e-006    -5.955    -5.992    -0.037     (0)  
-   H[13C]O2[18O]-  1.049e-007  9.593e-008    -6.979    -7.018    -0.039     (0)  
-   H[13C][18O]O2-  1.049e-007  9.593e-008    -6.979    -7.018    -0.039     (0)  
-   H[13C]O[18O]O-  1.049e-007  9.593e-008    -6.979    -7.018    -0.039     (0)  
-   Ca[13C]O3      6.092e-008  6.102e-008    -7.215    -7.214     0.001     (0)  
-   [13C]O[18O]    4.587e-008  4.594e-008    -7.338    -7.338     0.001     (0)  
-   [13C]O3-2      3.125e-008  2.189e-008    -7.505    -7.660    -0.155     (0)  
-   CaH[13C]O[18O]O+  2.214e-009  2.031e-009    -8.655    -8.692    -0.037     (0)  
-   CaH[13C][18O]O2+  2.214e-009  2.031e-009    -8.655    -8.692    -0.037     (0)  
-   CaH[13C]O2[18O]+  2.214e-009  2.031e-009    -8.655    -8.692    -0.037     (0)  
-   Ca[13C]O2[18O]  3.647e-010  3.653e-010    -9.438    -9.437     0.001     (0)  
-   H[13C][18O]O[18O]-  2.092e-010  1.914e-010    -9.679    -9.718    -0.039     (0)  
-   H[13C][18O]2O-  2.092e-010  1.914e-010    -9.679    -9.718    -0.039     (0)  
-   H[13C]O[18O]2-  2.092e-010  1.914e-010    -9.679    -9.718    -0.039     (0)  
-   [13C]O2[18O]-2  1.871e-010  1.311e-010    -9.728    -9.883    -0.155     (0)  
-[14C](-4)    0.000e+000
-   [14C]H4        0.000e+000  0.000e+000  -137.200  -137.199     0.001     (0)  
-[14C](4)     2.277e-016
-   H[14C]O3-      1.839e-016  1.683e-016   -15.735   -15.774    -0.039     (0)  
-   [14C]O2        3.827e-017  3.834e-017   -16.417   -16.416     0.001     (0)  
-   CaH[14C]O3+    3.884e-018  3.563e-018   -17.411   -17.448    -0.037     (0)  
-   H[14C][18O]O2-  3.670e-019  3.357e-019   -18.435   -18.474    -0.039     (0)  
-   H[14C]O[18O]O-  3.670e-019  3.357e-019   -18.435   -18.474    -0.039     (0)  
-   H[14C]O2[18O]-  3.670e-019  3.357e-019   -18.435   -18.474    -0.039     (0)  
-   Ca[14C]O3      2.129e-019  2.133e-019   -18.672   -18.671     0.001     (0)  
-   [14C]O[18O]    1.592e-019  1.594e-019   -18.798   -18.797     0.001     (0)  
-   [14C]O3-2      1.092e-019  7.652e-020   -18.962   -19.116    -0.155     (0)  
-   CaH[14C]O2[18O]+  7.750e-021  7.109e-021   -20.111   -20.148    -0.037     (0)  
-   CaH[14C][18O]O2+  7.750e-021  7.109e-021   -20.111   -20.148    -0.037     (0)  
-   CaH[14C]O[18O]O+  7.750e-021  7.109e-021   -20.111   -20.148    -0.037     (0)  
-   Ca[14C]O2[18O]  1.275e-021  1.277e-021   -20.895   -20.894     0.001     (0)  
-   H[14C][18O]O[18O]-  7.322e-022  6.699e-022   -21.135   -21.174    -0.039     (0)  
-   H[14C]O[18O]2-  7.322e-022  6.699e-022   -21.135   -21.174    -0.039     (0)  
-   H[14C][18O]2O-  7.322e-022  6.699e-022   -21.135   -21.174    -0.039     (0)  
-   [14C]O2[18O]-2  6.538e-022  4.580e-022   -21.185   -21.339    -0.155     (0)  
-[18O](-2)    1.109e-001
-   H2[18O]        1.108e-001  1.991e-003    -0.955    -2.701    -1.746     (0)  
-   HCO2[18O]-     9.384e-006  8.585e-006    -5.028    -5.066    -0.039     (0)  
-   HC[18O]O2-     9.384e-006  8.585e-006    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-     9.384e-006  8.585e-006    -5.028    -5.066    -0.039     (0)  
-   CO[18O]        4.141e-006  4.148e-006    -5.383    -5.382     0.001     (0)  
-   CaHCO2[18O]+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-[18O](0)     1.279e-016
-   O[18O]         1.277e-016  1.279e-016   -15.894   -15.893     0.001     (0)  
-   [18O]2         1.274e-019  1.276e-019   -18.895   -18.894     0.001     (0)  
-
-------------------------------Saturation indices-------------------------------
-
-	Phase               SI   log IAP   log K(298 K,   1 atm)
-
-	[13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
-	[13C]H4(g)     -122.88   -125.74   -2.86  [13C]H4
-	[13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
-	[13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
-	[14C][18O]2(g)  -20.31    -21.82   -1.50  [14C][18O]2
-	[14C]H4(g)     -134.34   -137.20   -2.86  [14C]H4
-	[14C]O2(g)      -14.95    -16.42   -1.47  [14C]O2
-	[14C]O[18O](g)  -17.33    -19.12   -1.79  [14C]O[18O]
-	[18O]2(g)       -16.60    -18.89   -2.29  [18O]2
-	C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
-	Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
-	Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
-	Ca[13C]O3(s)     -1.96      6.24    8.20  Ca[13C]O3
-	Ca[13C]O[18O]2(s)  -6.86      0.84    7.69  Ca[13C]O[18O]2
-	Ca[14C][18O]3(s) -21.48    -13.32    8.15  Ca[14C][18O]3
-	Ca[14C]O2[18O](s) -15.62     -7.92    7.70  Ca[14C]O2[18O]
-	Ca[14C]O3(s)    -13.41     -5.22    8.19  Ca[14C]O3
-	Ca[14C]O[18O]2(s) -18.31    -10.62    7.69  Ca[14C]O[18O]2
-	CaC[18O]3(s)     -8.07      0.09    8.16  CaC[18O]3
-	CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
-	CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
-	Calcite          -0.01     -8.49   -8.48  CaCO3
-	CH4(g)         -120.92   -123.78   -2.86  CH4
-	CO2(g)           -1.53     -3.00   -1.47  CO2
-	CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-	H2(g)           -36.29    -39.44   -3.15  H2
-	H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
-	H2O(g)           -1.51     -0.00    1.51  H2O
-	O2(g)           -10.60    -13.49   -2.89  O2
-	O[18O](g)       -13.30    -16.19   -2.89  O[18O]
-
-
-------------------
-End of simulation.
-------------------
-
--------------------------------------
-Reading input data for simulation 48.
--------------------------------------
-
-	USE solution 1	
-	USE solid_solution 1	
-	USE reaction 1	
-	SAVE solution 1	        
-	END	
------------------------------------------
-Beginning of batch-reaction calculations.
------------------------------------------
-
-Reaction step 1.
-
-Using solution 1.	Solution after simulation 47.
-Using solid solution assemblage 1.	With [14C]
-Using reaction 1.	
-
-Reaction 1.	
-
-	 5.000e-004 moles of the following reaction have been added:
-
-	                 Relative
-	Reactant            moles
-
-	CaCO2[18O](s)        0.00608
-	CaCO[18O]2(s)        0.00001
-	CaC[18O]3(s)         0.00000
-	Ca[13C]O2[18O](s)      0.00007
-	Ca[13C]O3(s)         0.01101
-	Ca[13C]O[18O]2(s)      0.00000
-	Ca[13C][18O]3(s)      0.00000
-	Calcite              0.98283
-
-	                 Relative
-	Element             moles
-	C                    0.98893
-	Ca                   1.00000
-	O                    2.99384
-	[13C]                0.01108
-	[18O]                0.00618
-
-----------------------------------User print-----------------------------------
-
-Calcite added:   2.0500e-002 
-
---------------------------------Solid solutions--------------------------------
-
-
-Solid solution                Component        Moles  Delta moles   Mole fract
-
-Calcite                                    5.00e-004
-                                Calcite    4.91e-004    4.91e-004    9.83e-001
-                          CaCO2[18O](s)    3.03e-006    3.03e-006    6.05e-003
-                          CaCO[18O]2(s)    6.21e-009    6.21e-009    1.24e-005
-                           CaC[18O]3(s)    4.25e-012    4.25e-012    8.50e-009
-                           Ca[13C]O3(s)    5.50e-006    5.50e-006    1.10e-002
-                      Ca[13C]O2[18O](s)    3.39e-008    3.39e-008    6.78e-005
-                      Ca[13C]O[18O]2(s)    6.95e-011    6.95e-011    1.39e-007
-                       Ca[13C][18O]3(s)    4.76e-014    4.76e-014    9.52e-011
-                           Ca[14C]O3(s)    1.78e-017    1.78e-017    3.55e-014
-                      Ca[14C]O2[18O](s)    1.09e-019    1.09e-019    2.19e-016
-                      Ca[14C]O[18O]2(s)    2.25e-022    2.25e-022    4.49e-019
-                       Ca[14C][18O]3(s)    1.54e-025    1.53e-025    3.07e-022
-
---------------------------------Isotope Ratios---------------------------------
-
-            Isotope Ratio	       Ratio	    Input Units
-
-     R(18O)              	1.99519e-003	        -4.9905  permil    
-     R(13C)              	1.11575e-002	        -2.0336  permil    
-     R(14C)              	3.59200e-014	         3.0547  pmc       
-     R(18O) H2O(l)       	1.99519e-003	        -4.9921  permil    
-     R(18O) OH-          	1.92122e-003	        -41.879  permil    
-     R(18O) H3O+         	2.04133e-003	         18.016  permil    
-     R(18O) O2(aq)       	1.99519e-003	        -4.9921  permil    
-     R(13C) CO2(aq)      	1.10776e-002	        -9.1756  permil    
-     R(14C) CO2(aq)      	3.54073e-014	         3.0111  pmc       
-     R(18O) CO2(aq)      	2.07916e-003	         36.882  permil    
-     R(18O) HCO3-        	1.99519e-003	        -4.9921  permil    
-     R(13C) HCO3-        	1.11740e-002	       -0.55558  permil    
-     R(14C) HCO3-        	3.60261e-014	         3.0637  pmc       
-     R(18O) CO3-2        	1.99519e-003	        -4.9921  permil    
-     R(13C) CO3-2        	1.11580e-002	        -1.9899  permil    
-     R(14C) CO3-2        	3.59228e-014	         3.0549  pmc       
-     R(18O) Calcite      	2.05263e-003	         23.654  permil    
-     R(13C) Calcite      	1.11961e-002	          1.424  permil    
-     R(14C) Calcite      	3.61689e-014	         3.0759  pmc       
-
---------------------------------Isotope Alphas---------------------------------
-
-                                                              1000ln(Alpha)
-                                                         ----------------------
-     Isotope Ratio                   Solution alpha      Solution        25.0 C
-
-Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
-Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
-Alpha 18O O2(aq)/H2O(l)                           1  -2.2448e-009             0
-Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1  -2.9976e-012             0
-Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
-Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1  -1.6244e-009             0
-Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
-Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
-Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
-Alpha 13C Calcite/CO2(aq)                    1.0107        10.641        10.641
-Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	C                5.840e-003  5.823e-003
-	Ca               2.451e-003  2.444e-003
-	[13C]            6.516e-005  6.497e-005
-	[14C]            2.098e-016  2.092e-016
-	[18O]            1.109e-001  1.106e-001
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   6.989      Charge balance
-                                       pe  =  11.158      Adjusted to redox equilibrium
-                        Activity of water  =   0.998
-                           Ionic strength  =  7.138e-003
-                       Mass of water (kg)  =  9.971e-001
-                 Total alkalinity (eq/kg)  =  4.902e-003
-                       Total CO2 (mol/kg)  =  5.840e-003
-                      Temperature (deg C)  =  25.00
-                  Electrical balance (eq)  = -3.099e-015
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  25
-                                  Total H  = 1.110126e+002
-                                  Total O  = 5.540996e+001
-
-----------------------------Distribution of species----------------------------
-
-                                               Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
-
-   H3O+           1.111e-007  1.027e-007    -6.954    -6.989    -0.034     (0)  
-   OH-            1.063e-007  9.713e-008    -6.973    -7.013    -0.039     (0)  
-   H2O            5.556e+001  9.980e-001     1.745    -0.001     0.000     18.07
-C(-4)        0.000e+000
-   CH4            0.000e+000  0.000e+000  -123.777  -123.776     0.001     (0)  
-C(4)         5.840e-003
-   HCO3-          4.703e-003  4.303e-003    -2.328    -2.366    -0.039     (0)  
-   CO2            9.958e-004  9.974e-004    -3.002    -3.001     0.001     (0)  
-   CaHCO3+        9.932e-005  9.111e-005    -4.003    -4.040    -0.037     (0)  
-   HC[18O]O2-     9.384e-006  8.585e-006    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-     9.384e-006  8.585e-006    -5.028    -5.066    -0.039     (0)  
-   HCO2[18O]-     9.384e-006  8.585e-006    -5.028    -5.066    -0.039     (0)  
-   CaCO3          5.461e-006  5.469e-006    -5.263    -5.262     0.001     (0)  
-   CO[18O]        4.141e-006  4.148e-006    -5.383    -5.382     0.001     (0)  
-   CO3-2          2.801e-006  1.962e-006    -5.553    -5.707    -0.155     (0)  
-   CaHCO2[18O]+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaCO2[18O]     3.268e-008  3.274e-008    -7.486    -7.485     0.001     (0)  
-   HC[18O]O[18O]-  1.872e-008  1.713e-008    -7.728    -7.766    -0.039     (0)  
-   HCO[18O]2-     1.872e-008  1.713e-008    -7.728    -7.766    -0.039     (0)  
-   HC[18O]2O-     1.872e-008  1.713e-008    -7.728    -7.766    -0.039     (0)  
-   CO2[18O]-2     1.677e-008  1.175e-008    -7.776    -7.930    -0.155     (0)  
-Ca           2.451e-003
-   Ca+2           2.345e-003  1.659e-003    -2.630    -2.780    -0.150     (0)  
-   CaHCO3+        9.932e-005  9.111e-005    -4.003    -4.040    -0.037     (0)  
-   CaCO3          5.461e-006  5.469e-006    -5.263    -5.262     0.001     (0)  
-   CaH[13C]O3+    1.110e-006  1.018e-006    -5.955    -5.992    -0.037     (0)  
-   CaHCO2[18O]+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   Ca[13C]O3      6.093e-008  6.103e-008    -7.215    -7.214     0.001     (0)  
-   CaCO2[18O]     3.268e-008  3.274e-008    -7.486    -7.485     0.001     (0)  
-H(0)         7.219e-040
-   H2             3.610e-040  3.615e-040   -39.443   -39.442     0.001     (0)  
-O(0)         6.367e-014
-   O2             3.171e-014  3.176e-014   -13.499   -13.498     0.001     (0)  
-   O[18O]         1.265e-016  1.267e-016   -15.898   -15.897     0.001     (0)  
-[13C](-4)    0.000e+000
-   [13C]H4        0.000e+000  0.000e+000  -125.733  -125.732     0.001     (0)  
-[13C](4)     6.516e-005
-   H[13C]O3-      5.256e-005  4.808e-005    -4.279    -4.318    -0.039     (0)  
-   [13C]O2        1.103e-005  1.105e-005    -4.957    -4.957     0.001     (0)  
-   CaH[13C]O3+    1.110e-006  1.018e-006    -5.955    -5.992    -0.037     (0)  
-   H[13C][18O]O2-  1.049e-007  9.593e-008    -6.979    -7.018    -0.039     (0)  
-   H[13C]O[18O]O-  1.049e-007  9.593e-008    -6.979    -7.018    -0.039     (0)  
-   H[13C]O2[18O]-  1.049e-007  9.593e-008    -6.979    -7.018    -0.039     (0)  
-   Ca[13C]O3      6.093e-008  6.103e-008    -7.215    -7.214     0.001     (0)  
-   [13C]O[18O]    4.587e-008  4.595e-008    -7.338    -7.338     0.001     (0)  
-   [13C]O3-2      3.126e-008  2.190e-008    -7.505    -7.660    -0.155     (0)  
-   CaH[13C][18O]O2+  2.214e-009  2.031e-009    -8.655    -8.692    -0.037     (0)  
-   CaH[13C]O2[18O]+  2.214e-009  2.031e-009    -8.655    -8.692    -0.037     (0)  
-   CaH[13C]O[18O]O+  2.214e-009  2.031e-009    -8.655    -8.692    -0.037     (0)  
-   Ca[13C]O2[18O]  3.647e-010  3.653e-010    -9.438    -9.437     0.001     (0)  
-   H[13C][18O]O[18O]-  2.092e-010  1.914e-010    -9.679    -9.718    -0.039     (0)  
-   H[13C][18O]2O-  2.092e-010  1.914e-010    -9.679    -9.718    -0.039     (0)  
-   H[13C]O[18O]2-  2.092e-010  1.914e-010    -9.679    -9.718    -0.039     (0)  
-   [13C]O2[18O]-2  1.871e-010  1.311e-010    -9.728    -9.883    -0.155     (0)  
-[14C](-4)    0.000e+000
-   [14C]H4        0.000e+000  0.000e+000  -137.228  -137.227     0.001     (0)  
-[14C](4)     2.098e-016
-   H[14C]O3-      1.694e-016  1.550e-016   -15.771   -15.810    -0.039     (0)  
-   [14C]O2        3.526e-017  3.532e-017   -16.453   -16.452     0.001     (0)  
-   CaH[14C]O3+    3.578e-018  3.282e-018   -17.446   -17.484    -0.037     (0)  
-   H[14C][18O]O2-  3.381e-019  3.093e-019   -18.471   -18.510    -0.039     (0)  
-   H[14C]O[18O]O-  3.381e-019  3.093e-019   -18.471   -18.510    -0.039     (0)  
-   H[14C]O2[18O]-  3.381e-019  3.093e-019   -18.471   -18.510    -0.039     (0)  
-   Ca[14C]O3      1.962e-019  1.965e-019   -18.707   -18.707     0.001     (0)  
-   [14C]O[18O]    1.466e-019  1.469e-019   -18.834   -18.833     0.001     (0)  
-   [14C]O3-2      1.006e-019  7.049e-020   -18.997   -19.152    -0.155     (0)  
-   CaH[14C]O2[18O]+  7.139e-021  6.549e-021   -20.146   -20.184    -0.037     (0)  
-   CaH[14C][18O]O2+  7.139e-021  6.549e-021   -20.146   -20.184    -0.037     (0)  
-   CaH[14C]O[18O]O+  7.139e-021  6.549e-021   -20.146   -20.184    -0.037     (0)  
-   Ca[14C]O2[18O]  1.174e-021  1.176e-021   -20.930   -20.930     0.001     (0)  
-   H[14C]O[18O]2-  6.745e-022  6.171e-022   -21.171   -21.210    -0.039     (0)  
-   H[14C][18O]2O-  6.745e-022  6.171e-022   -21.171   -21.210    -0.039     (0)  
-   H[14C][18O]O[18O]-  6.745e-022  6.171e-022   -21.171   -21.210    -0.039     (0)  
-   [14C]O2[18O]-2  6.023e-022  4.219e-022   -21.220   -21.375    -0.155     (0)  
-[18O](-2)    1.109e-001
-   H2[18O]        1.108e-001  1.991e-003    -0.955    -2.701    -1.746     (0)  
-   HCO2[18O]-     9.384e-006  8.585e-006    -5.028    -5.066    -0.039     (0)  
-   HC[18O]O2-     9.384e-006  8.585e-006    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-     9.384e-006  8.585e-006    -5.028    -5.066    -0.039     (0)  
-   CO[18O]        4.141e-006  4.148e-006    -5.383    -5.382     0.001     (0)  
-   CaHCO2[18O]+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-[18O](0)     1.268e-016
-   O[18O]         1.265e-016  1.267e-016   -15.898   -15.897     0.001     (0)  
-   [18O]2         1.262e-019  1.264e-019   -18.899   -18.898     0.001     (0)  
-
-------------------------------Saturation indices-------------------------------
-
-	Phase               SI   log IAP   log K(298 K,   1 atm)
-
-	[13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
-	[13C]H4(g)     -122.87   -125.73   -2.86  [13C]H4
-	[13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
-	[13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
-	[14C][18O]2(g)  -20.35    -21.85   -1.50  [14C][18O]2
-	[14C]H4(g)     -134.37   -137.23   -2.86  [14C]H4
-	[14C]O2(g)      -14.98    -16.45   -1.47  [14C]O2
-	[14C]O[18O](g)  -17.36    -19.15   -1.79  [14C]O[18O]
-	[18O]2(g)       -16.61    -18.90   -2.29  [18O]2
-	C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
-	Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
-	Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
-	Ca[13C]O3(s)     -1.96      6.24    8.20  Ca[13C]O3
-	Ca[13C]O[18O]2(s)  -6.86      0.84    7.69  Ca[13C]O[18O]2
-	Ca[14C][18O]3(s) -21.51    -13.36    8.15  Ca[14C][18O]3
-	Ca[14C]O2[18O](s) -15.66     -7.96    7.70  Ca[14C]O2[18O]
-	Ca[14C]O3(s)    -13.45     -5.26    8.19  Ca[14C]O3
-	Ca[14C]O[18O]2(s) -18.35    -10.66    7.69  Ca[14C]O[18O]2
-	CaC[18O]3(s)     -8.07      0.09    8.16  CaC[18O]3
-	CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
-	CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
-	Calcite          -0.01     -8.49   -8.48  CaCO3
-	CH4(g)         -120.92   -123.78   -2.86  CH4
-	CO2(g)           -1.53     -3.00   -1.47  CO2
-	CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-	H2(g)           -36.29    -39.44   -3.15  H2
-	H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
-	H2O(g)           -1.51     -0.00    1.51  H2O
-	O2(g)           -10.61    -13.50   -2.89  O2
-	O[18O](g)       -13.31    -16.20   -2.89  O[18O]
-
-
-------------------
-End of simulation.
-------------------
-
--------------------------------------
-Reading input data for simulation 49.
--------------------------------------
-
-	USE solution 1	
-	USE solid_solution 1	
-	USE reaction 1	
-	SAVE solution 1	        
-	END	
------------------------------------------
-Beginning of batch-reaction calculations.
------------------------------------------
-
-Reaction step 1.
-
-Using solution 1.	Solution after simulation 48.
-Using solid solution assemblage 1.	With [14C]
-Using reaction 1.	
-
-Reaction 1.	
-
-	 5.000e-004 moles of the following reaction have been added:
-
-	                 Relative
-	Reactant            moles
-
-	CaCO2[18O](s)        0.00608
-	CaCO[18O]2(s)        0.00001
-	CaC[18O]3(s)         0.00000
-	Ca[13C]O2[18O](s)      0.00007
-	Ca[13C]O3(s)         0.01101
-	Ca[13C]O[18O]2(s)      0.00000
-	Ca[13C][18O]3(s)      0.00000
-	Calcite              0.98283
-
-	                 Relative
-	Element             moles
-	C                    0.98893
-	Ca                   1.00000
-	O                    2.99384
-	[13C]                0.01108
-	[18O]                0.00618
-
-----------------------------------User print-----------------------------------
-
-Calcite added:   2.1000e-002 
-
---------------------------------Solid solutions--------------------------------
-
-
-Solid solution                Component        Moles  Delta moles   Mole fract
-
-Calcite                                    5.00e-004
-                                Calcite    4.91e-004    4.91e-004    9.83e-001
-                          CaCO2[18O](s)    3.03e-006    3.03e-006    6.05e-003
-                          CaCO[18O]2(s)    6.21e-009    6.21e-009    1.24e-005
-                           CaC[18O]3(s)    4.25e-012    4.25e-012    8.50e-009
-                           Ca[13C]O3(s)    5.50e-006    5.50e-006    1.10e-002
-                      Ca[13C]O2[18O](s)    3.39e-008    3.39e-008    6.78e-005
-                      Ca[13C]O[18O]2(s)    6.96e-011    6.96e-011    1.39e-007
-                       Ca[13C][18O]3(s)    4.76e-014    4.76e-014    9.52e-011
-                           Ca[14C]O3(s)    1.64e-017    1.64e-017    3.27e-014
-                      Ca[14C]O2[18O](s)    1.01e-019    1.01e-019    2.02e-016
-                      Ca[14C]O[18O]2(s)    2.07e-022    2.07e-022    4.14e-019
-                       Ca[14C][18O]3(s)    1.42e-025    1.41e-025    2.83e-022
-
---------------------------------Isotope Ratios---------------------------------
-
-            Isotope Ratio	       Ratio	    Input Units
-
-     R(18O)              	1.99519e-003	        -4.9904  permil    
-     R(13C)              	1.11580e-002	        -1.9829  permil    
-     R(14C)              	3.30905e-014	         2.8141  pmc       
-     R(18O) H2O(l)       	1.99519e-003	        -4.9919  permil    
-     R(18O) OH-          	1.92122e-003	        -41.879  permil    
-     R(18O) H3O+         	2.04133e-003	         18.016  permil    
-     R(18O) O2(aq)       	1.99519e-003	        -4.9919  permil    
-     R(13C) CO2(aq)      	1.10782e-002	        -9.1253  permil    
-     R(14C) CO2(aq)      	3.26182e-014	         2.7739  pmc       
-     R(18O) CO2(aq)      	2.07916e-003	         36.882  permil    
-     R(18O) HCO3-        	1.99519e-003	        -4.9919  permil    
-     R(13C) HCO3-        	1.11746e-002	        -0.5048  permil    
-     R(14C) HCO3-        	3.31883e-014	         2.8224  pmc       
-     R(18O) CO3-2        	1.99519e-003	        -4.9919  permil    
-     R(13C) CO3-2        	1.11585e-002	        -1.9392  permil    
-     R(14C) CO3-2        	3.30931e-014	         2.8143  pmc       
-     R(18O) Calcite      	2.05263e-003	         23.654  permil    
-     R(13C) Calcite      	1.11967e-002	         1.4749  permil    
-     R(14C) Calcite      	3.33199e-014	         2.8336  pmc       
-
---------------------------------Isotope Alphas---------------------------------
-
-                                                              1000ln(Alpha)
-                                                         ----------------------
-     Isotope Ratio                   Solution alpha      Solution        25.0 C
-
-Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
-Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
-Alpha 18O O2(aq)/H2O(l)                           1  -2.2861e-009             0
-Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1  -3.2196e-012             0
-Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
-Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1  -1.5647e-009             0
-Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
-Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
-Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
-Alpha 13C Calcite/CO2(aq)                    1.0107        10.641        10.641
-Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	C                5.840e-003  5.823e-003
-	Ca               2.451e-003  2.444e-003
-	[13C]            6.516e-005  6.497e-005
-	[14C]            1.932e-016  1.927e-016
-	[18O]            1.109e-001  1.106e-001
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   6.989      Charge balance
-                                       pe  =  11.123      Adjusted to redox equilibrium
-                        Activity of water  =   0.998
-                           Ionic strength  =  7.138e-003
-                       Mass of water (kg)  =  9.971e-001
-                 Total alkalinity (eq/kg)  =  4.902e-003
-                       Total CO2 (mol/kg)  =  5.840e-003
-                      Temperature (deg C)  =  25.00
-                  Electrical balance (eq)  = -3.095e-015
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  60
-                                  Total H  = 1.110126e+002
-                                  Total O  = 5.540996e+001
-
-----------------------------Distribution of species----------------------------
-
-                                               Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
-
-   H3O+           1.111e-007  1.027e-007    -6.954    -6.989    -0.034     (0)  
-   OH-            1.063e-007  9.713e-008    -6.973    -7.013    -0.039     (0)  
-   H2O            5.556e+001  9.980e-001     1.745    -0.001     0.000     18.07
-C(-4)        0.000e+000
-   CH4            0.000e+000  0.000e+000  -123.493  -123.492     0.001     (0)  
-C(4)         5.840e-003
-   HCO3-          4.703e-003  4.303e-003    -2.328    -2.366    -0.039     (0)  
-   CO2            9.958e-004  9.974e-004    -3.002    -3.001     0.001     (0)  
-   CaHCO3+        9.932e-005  9.111e-005    -4.003    -4.040    -0.037     (0)  
-   HCO[18O]O-     9.384e-006  8.585e-006    -5.028    -5.066    -0.039     (0)  
-   HCO2[18O]-     9.384e-006  8.585e-006    -5.028    -5.066    -0.039     (0)  
-   HC[18O]O2-     9.384e-006  8.585e-006    -5.028    -5.066    -0.039     (0)  
-   CaCO3          5.461e-006  5.469e-006    -5.263    -5.262     0.001     (0)  
-   CO[18O]        4.141e-006  4.148e-006    -5.383    -5.382     0.001     (0)  
-   CO3-2          2.801e-006  1.962e-006    -5.553    -5.707    -0.155     (0)  
-   CaHCO2[18O]+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaCO2[18O]     3.268e-008  3.274e-008    -7.486    -7.485     0.001     (0)  
-   HC[18O]O[18O]-  1.872e-008  1.713e-008    -7.728    -7.766    -0.039     (0)  
-   HCO[18O]2-     1.872e-008  1.713e-008    -7.728    -7.766    -0.039     (0)  
-   HC[18O]2O-     1.872e-008  1.713e-008    -7.728    -7.766    -0.039     (0)  
-   CO2[18O]-2     1.677e-008  1.175e-008    -7.776    -7.930    -0.155     (0)  
-Ca           2.451e-003
-   Ca+2           2.345e-003  1.659e-003    -2.630    -2.780    -0.150     (0)  
-   CaHCO3+        9.932e-005  9.111e-005    -4.003    -4.040    -0.037     (0)  
-   CaCO3          5.461e-006  5.469e-006    -5.263    -5.262     0.001     (0)  
-   CaH[13C]O3+    1.110e-006  1.018e-006    -5.955    -5.992    -0.037     (0)  
-   CaHCO2[18O]+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   Ca[13C]O3      6.093e-008  6.103e-008    -7.215    -7.214     0.001     (0)  
-   CaCO2[18O]     3.268e-008  3.274e-008    -7.486    -7.485     0.001     (0)  
-H(0)         8.504e-040
-   H2             4.252e-040  4.259e-040   -39.371   -39.371     0.001     (0)  
-O(0)         4.588e-014
-   O2             2.285e-014  2.289e-014   -13.641   -13.640     0.001     (0)  
-   O[18O]         9.118e-017  9.133e-017   -16.040   -16.039     0.001     (0)  
-[13C](-4)    0.000e+000
-   [13C]H4        0.000e+000  0.000e+000  -125.448  -125.447     0.001     (0)  
-[13C](4)     6.516e-005
-   H[13C]O3-      5.256e-005  4.808e-005    -4.279    -4.318    -0.039     (0)  
-   [13C]O2        1.103e-005  1.105e-005    -4.957    -4.957     0.001     (0)  
-   CaH[13C]O3+    1.110e-006  1.018e-006    -5.955    -5.992    -0.037     (0)  
-   H[13C]O[18O]O-  1.049e-007  9.594e-008    -6.979    -7.018    -0.039     (0)  
-   H[13C]O2[18O]-  1.049e-007  9.594e-008    -6.979    -7.018    -0.039     (0)  
-   H[13C][18O]O2-  1.049e-007  9.594e-008    -6.979    -7.018    -0.039     (0)  
-   Ca[13C]O3      6.093e-008  6.103e-008    -7.215    -7.214     0.001     (0)  
-   [13C]O[18O]    4.587e-008  4.595e-008    -7.338    -7.338     0.001     (0)  
-   [13C]O3-2      3.126e-008  2.190e-008    -7.505    -7.660    -0.155     (0)  
-   CaH[13C]O2[18O]+  2.214e-009  2.031e-009    -8.655    -8.692    -0.037     (0)  
-   CaH[13C]O[18O]O+  2.214e-009  2.031e-009    -8.655    -8.692    -0.037     (0)  
-   CaH[13C][18O]O2+  2.214e-009  2.031e-009    -8.655    -8.692    -0.037     (0)  
-   Ca[13C]O2[18O]  3.647e-010  3.653e-010    -9.438    -9.437     0.001     (0)  
-   H[13C][18O]O[18O]-  2.092e-010  1.914e-010    -9.679    -9.718    -0.039     (0)  
-   H[13C][18O]2O-  2.092e-010  1.914e-010    -9.679    -9.718    -0.039     (0)  
-   H[13C]O[18O]2-  2.092e-010  1.914e-010    -9.679    -9.718    -0.039     (0)  
-   [13C]O2[18O]-2  1.871e-010  1.311e-010    -9.728    -9.883    -0.155     (0)  
-[14C](-4)    0.000e+000
-   [14C]H4        0.000e+000  0.000e+000  -136.979  -136.978     0.001     (0)  
-[14C](4)     1.932e-016
-   H[14C]O3-      1.561e-016  1.428e-016   -15.807   -15.845    -0.039     (0)  
-   [14C]O2        3.248e-017  3.253e-017   -16.488   -16.488     0.001     (0)  
-   CaH[14C]O3+    3.296e-018  3.024e-018   -17.482   -17.519    -0.037     (0)  
-   H[14C][18O]O2-  3.114e-019  2.849e-019   -18.507   -18.545    -0.039     (0)  
-   H[14C]O[18O]O-  3.114e-019  2.849e-019   -18.507   -18.545    -0.039     (0)  
-   H[14C]O2[18O]-  3.114e-019  2.849e-019   -18.507   -18.545    -0.039     (0)  
-   Ca[14C]O3      1.807e-019  1.810e-019   -18.743   -18.742     0.001     (0)  
-   [14C]O[18O]    1.351e-019  1.353e-019   -18.869   -18.869     0.001     (0)  
-   [14C]O3-2      9.270e-020  6.494e-020   -19.033   -19.187    -0.155     (0)  
-   CaH[14C]O2[18O]+  6.577e-021  6.033e-021   -20.182   -20.219    -0.037     (0)  
-   CaH[14C][18O]O2+  6.577e-021  6.033e-021   -20.182   -20.219    -0.037     (0)  
-   CaH[14C]O[18O]O+  6.577e-021  6.033e-021   -20.182   -20.219    -0.037     (0)  
-   Ca[14C]O2[18O]  1.082e-021  1.083e-021   -20.966   -20.965     0.001     (0)  
-   H[14C][18O]2O-  6.214e-022  5.685e-022   -21.207   -21.245    -0.039     (0)  
-   H[14C][18O]O[18O]-  6.214e-022  5.685e-022   -21.207   -21.245    -0.039     (0)  
-   H[14C]O[18O]2-  6.214e-022  5.685e-022   -21.207   -21.245    -0.039     (0)  
-   [14C]O2[18O]-2  5.549e-022  3.887e-022   -21.256   -21.410    -0.155     (0)  
-[18O](-2)    1.109e-001
-   H2[18O]        1.108e-001  1.991e-003    -0.955    -2.701    -1.746     (0)  
-   HCO2[18O]-     9.384e-006  8.585e-006    -5.028    -5.066    -0.039     (0)  
-   HC[18O]O2-     9.384e-006  8.585e-006    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-     9.384e-006  8.585e-006    -5.028    -5.066    -0.039     (0)  
-   CO[18O]        4.141e-006  4.148e-006    -5.383    -5.382     0.001     (0)  
-   CaHCO2[18O]+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-[18O](0)     9.136e-017
-   O[18O]         9.118e-017  9.133e-017   -16.040   -16.039     0.001     (0)  
-   [18O]2         9.096e-020  9.111e-020   -19.041   -19.040     0.001     (0)  
-
-------------------------------Saturation indices-------------------------------
-
-	Phase               SI   log IAP   log K(298 K,   1 atm)
-
-	[13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
-	[13C]H4(g)     -122.59   -125.45   -2.86  [13C]H4
-	[13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
-	[13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
-	[14C][18O]2(g)  -20.38    -21.89   -1.50  [14C][18O]2
-	[14C]H4(g)     -134.12   -136.98   -2.86  [14C]H4
-	[14C]O2(g)      -15.02    -16.49   -1.47  [14C]O2
-	[14C]O[18O](g)  -17.40    -19.19   -1.79  [14C]O[18O]
-	[18O]2(g)       -16.75    -19.04   -2.29  [18O]2
-	C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
-	Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
-	Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
-	Ca[13C]O3(s)     -1.96      6.24    8.20  Ca[13C]O3
-	Ca[13C]O[18O]2(s)  -6.86      0.84    7.69  Ca[13C]O[18O]2
-	Ca[14C][18O]3(s) -21.55    -13.39    8.15  Ca[14C][18O]3
-	Ca[14C]O2[18O](s) -15.70     -7.99    7.70  Ca[14C]O2[18O]
-	Ca[14C]O3(s)    -13.48     -5.29    8.19  Ca[14C]O3
-	Ca[14C]O[18O]2(s) -18.38    -10.69    7.69  Ca[14C]O[18O]2
-	CaC[18O]3(s)     -8.07      0.09    8.16  CaC[18O]3
-	CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
-	CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
-	Calcite          -0.01     -8.49   -8.48  CaCO3
-	CH4(g)         -120.63   -123.49   -2.86  CH4
-	CO2(g)           -1.53     -3.00   -1.47  CO2
-	CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-	H2(g)           -36.22    -39.37   -3.15  H2
-	H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
-	H2O(g)           -1.51     -0.00    1.51  H2O
-	O2(g)           -10.75    -13.64   -2.89  O2
-	O[18O](g)       -13.45    -16.34   -2.89  O[18O]
-
-
-------------------
-End of simulation.
-------------------
-
--------------------------------------
-Reading input data for simulation 50.
--------------------------------------
-
-	USE solution 1	
-	USE solid_solution 1	
-	USE reaction 1	
-	SAVE solution 1	        
-	END	
------------------------------------------
-Beginning of batch-reaction calculations.
------------------------------------------
-
-Reaction step 1.
-
-Using solution 1.	Solution after simulation 49.
-Using solid solution assemblage 1.	With [14C]
-Using reaction 1.	
-
-Reaction 1.	
-
-	 5.000e-004 moles of the following reaction have been added:
-
-	                 Relative
-	Reactant            moles
-
-	CaCO2[18O](s)        0.00608
-	CaCO[18O]2(s)        0.00001
-	CaC[18O]3(s)         0.00000
-	Ca[13C]O2[18O](s)      0.00007
-	Ca[13C]O3(s)         0.01101
-	Ca[13C]O[18O]2(s)      0.00000
-	Ca[13C][18O]3(s)      0.00000
-	Calcite              0.98283
-
-	                 Relative
-	Element             moles
-	C                    0.98893
-	Ca                   1.00000
-	O                    2.99384
-	[13C]                0.01108
-	[18O]                0.00618
-
-----------------------------------User print-----------------------------------
-
-Calcite added:   2.1500e-002 
-
---------------------------------Solid solutions--------------------------------
-
-
-Solid solution                Component        Moles  Delta moles   Mole fract
-
-Calcite                                    5.00e-004
-                                Calcite    4.91e-004    4.91e-004    9.83e-001
-                          CaCO2[18O](s)    3.03e-006    3.03e-006    6.05e-003
-                          CaCO[18O]2(s)    6.21e-009    6.21e-009    1.24e-005
-                           CaC[18O]3(s)    4.25e-012    4.25e-012    8.50e-009
-                           Ca[13C]O3(s)    5.50e-006    5.50e-006    1.10e-002
-                      Ca[13C]O2[18O](s)    3.39e-008    3.39e-008    6.78e-005
-                      Ca[13C]O[18O]2(s)    6.96e-011    6.96e-011    1.39e-007
-                       Ca[13C][18O]3(s)    4.76e-014    4.76e-014    9.52e-011
-                           Ca[14C]O3(s)    1.51e-017    1.51e-017    3.02e-014
-                      Ca[14C]O2[18O](s)    9.29e-020    9.29e-020    1.86e-016
-                      Ca[14C]O[18O]2(s)    1.91e-022    1.91e-022    3.81e-019
-                       Ca[14C][18O]3(s)    1.30e-025    1.29e-025    2.61e-022
-
---------------------------------Isotope Ratios---------------------------------
-
-            Isotope Ratio	       Ratio	    Input Units
-
-     R(18O)              	1.99519e-003	        -4.9903  permil    
-     R(13C)              	1.11586e-002	        -1.9362  permil    
-     R(14C)              	3.04839e-014	         2.5924  pmc       
-     R(18O) H2O(l)       	1.99519e-003	        -4.9918  permil    
-     R(18O) OH-          	1.92122e-003	        -41.879  permil    
-     R(18O) H3O+         	2.04133e-003	         18.016  permil    
-     R(18O) O2(aq)       	1.99519e-003	        -4.9918  permil    
-     R(13C) CO2(aq)      	1.10787e-002	        -9.0789  permil    
-     R(14C) CO2(aq)      	3.00488e-014	         2.5554  pmc       
-     R(18O) CO2(aq)      	2.07916e-003	         36.882  permil    
-     R(18O) HCO3-        	1.99519e-003	        -4.9918  permil    
-     R(13C) HCO3-        	1.11751e-002	       -0.45802  permil    
-     R(14C) HCO3-        	3.05740e-014	         2.6001  pmc       
-     R(18O) CO3-2        	1.99519e-003	        -4.9918  permil    
-     R(13C) CO3-2        	1.11590e-002	        -1.8924  permil    
-     R(14C) CO3-2        	3.04863e-014	         2.5926  pmc       
-     R(18O) Calcite      	2.05263e-003	         23.655  permil    
-     R(13C) Calcite      	1.11972e-002	         1.5217  permil    
-     R(14C) Calcite      	3.06952e-014	         2.6104  pmc       
-
---------------------------------Isotope Alphas---------------------------------
-
-                                                              1000ln(Alpha)
-                                                         ----------------------
-     Isotope Ratio                   Solution alpha      Solution        25.0 C
-
-Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
-Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
-Alpha 18O O2(aq)/H2O(l)                           1  -2.2373e-009             0
-Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1  -7.6605e-012             0
-Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
-Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1   -1.655e-009             0
-Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
-Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
-Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
-Alpha 13C Calcite/CO2(aq)                    1.0107        10.641        10.641
-Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	C                5.840e-003  5.823e-003
-	Ca               2.451e-003  2.444e-003
-	[13C]            6.516e-005  6.497e-005
-	[14C]            1.780e-016  1.775e-016
-	[18O]            1.109e-001  1.106e-001
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   6.989      Charge balance
-                                       pe  =  11.134      Adjusted to redox equilibrium
-                        Activity of water  =   0.998
-                           Ionic strength  =  7.138e-003
-                       Mass of water (kg)  =  9.971e-001
-                 Total alkalinity (eq/kg)  =  4.902e-003
-                       Total CO2 (mol/kg)  =  5.840e-003
-                      Temperature (deg C)  =  25.00
-                  Electrical balance (eq)  = -3.089e-015
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  29
-                                  Total H  = 1.110126e+002
-                                  Total O  = 5.540996e+001
-
-----------------------------Distribution of species----------------------------
-
-                                               Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
-
-   H3O+           1.111e-007  1.027e-007    -6.954    -6.989    -0.034     (0)  
-   OH-            1.063e-007  9.713e-008    -6.973    -7.013    -0.039     (0)  
-   H2O            5.556e+001  9.980e-001     1.745    -0.001     0.000     18.07
-C(-4)        0.000e+000
-   CH4            0.000e+000  0.000e+000  -123.584  -123.583     0.001     (0)  
-C(4)         5.840e-003
-   HCO3-          4.703e-003  4.303e-003    -2.328    -2.366    -0.039     (0)  
-   CO2            9.958e-004  9.974e-004    -3.002    -3.001     0.001     (0)  
-   CaHCO3+        9.932e-005  9.111e-005    -4.003    -4.040    -0.037     (0)  
-   HCO2[18O]-     9.384e-006  8.585e-006    -5.028    -5.066    -0.039     (0)  
-   HC[18O]O2-     9.384e-006  8.585e-006    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-     9.384e-006  8.585e-006    -5.028    -5.066    -0.039     (0)  
-   CaCO3          5.460e-006  5.469e-006    -5.263    -5.262     0.001     (0)  
-   CO[18O]        4.141e-006  4.148e-006    -5.383    -5.382     0.001     (0)  
-   CO3-2          2.801e-006  1.962e-006    -5.553    -5.707    -0.155     (0)  
-   CaHCO2[18O]+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaCO2[18O]     3.268e-008  3.274e-008    -7.486    -7.485     0.001     (0)  
-   HC[18O]O[18O]-  1.872e-008  1.713e-008    -7.728    -7.766    -0.039     (0)  
-   HCO[18O]2-     1.872e-008  1.713e-008    -7.728    -7.766    -0.039     (0)  
-   HC[18O]2O-     1.872e-008  1.713e-008    -7.728    -7.766    -0.039     (0)  
-   CO2[18O]-2     1.677e-008  1.175e-008    -7.776    -7.930    -0.155     (0)  
-Ca           2.451e-003
-   Ca+2           2.345e-003  1.659e-003    -2.630    -2.780    -0.150     (0)  
-   CaHCO3+        9.932e-005  9.111e-005    -4.003    -4.040    -0.037     (0)  
-   CaCO3          5.460e-006  5.469e-006    -5.263    -5.262     0.001     (0)  
-   CaH[13C]O3+    1.110e-006  1.018e-006    -5.955    -5.992    -0.037     (0)  
-   CaHCO2[18O]+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   Ca[13C]O3      6.093e-008  6.103e-008    -7.215    -7.214     0.001     (0)  
-   CaCO2[18O]     3.268e-008  3.274e-008    -7.486    -7.485     0.001     (0)  
-H(0)         8.070e-040
-   H2             4.035e-040  4.042e-040   -39.394   -39.393     0.001     (0)  
-O(0)         5.095e-014
-   O2             2.538e-014  2.542e-014   -13.596   -13.595     0.001     (0)  
-   O[18O]         1.013e-016  1.014e-016   -15.995   -15.994     0.001     (0)  
-[13C](-4)    0.000e+000
-   [13C]H4        0.000e+000  0.000e+000  -125.539  -125.538     0.001     (0)  
-[13C](4)     6.516e-005
-   H[13C]O3-      5.256e-005  4.809e-005    -4.279    -4.318    -0.039     (0)  
-   [13C]O2        1.103e-005  1.105e-005    -4.957    -4.957     0.001     (0)  
-   CaH[13C]O3+    1.110e-006  1.018e-006    -5.955    -5.992    -0.037     (0)  
-   H[13C]O2[18O]-  1.049e-007  9.594e-008    -6.979    -7.018    -0.039     (0)  
-   H[13C][18O]O2-  1.049e-007  9.594e-008    -6.979    -7.018    -0.039     (0)  
-   H[13C]O[18O]O-  1.049e-007  9.594e-008    -6.979    -7.018    -0.039     (0)  
-   Ca[13C]O3      6.093e-008  6.103e-008    -7.215    -7.214     0.001     (0)  
-   [13C]O[18O]    4.587e-008  4.595e-008    -7.338    -7.338     0.001     (0)  
-   [13C]O3-2      3.126e-008  2.190e-008    -7.505    -7.660    -0.155     (0)  
-   CaH[13C]O[18O]O+  2.215e-009  2.031e-009    -8.655    -8.692    -0.037     (0)  
-   CaH[13C][18O]O2+  2.215e-009  2.031e-009    -8.655    -8.692    -0.037     (0)  
-   CaH[13C]O2[18O]+  2.215e-009  2.031e-009    -8.655    -8.692    -0.037     (0)  
-   Ca[13C]O2[18O]  3.647e-010  3.653e-010    -9.438    -9.437     0.001     (0)  
-   H[13C][18O]O[18O]-  2.092e-010  1.914e-010    -9.679    -9.718    -0.039     (0)  
-   H[13C][18O]2O-  2.092e-010  1.914e-010    -9.679    -9.718    -0.039     (0)  
-   H[13C]O[18O]2-  2.092e-010  1.914e-010    -9.679    -9.718    -0.039     (0)  
-   [13C]O2[18O]-2  1.871e-010  1.311e-010    -9.728    -9.882    -0.155     (0)  
-[14C](-4)    0.000e+000
-   [14C]H4        0.000e+000  0.000e+000  -137.106  -137.105     0.001     (0)  
-[14C](4)     1.780e-016
-   H[14C]O3-      1.438e-016  1.316e-016   -15.842   -15.881    -0.039     (0)  
-   [14C]O2        2.992e-017  2.997e-017   -16.524   -16.523     0.001     (0)  
-   CaH[14C]O3+    3.037e-018  2.786e-018   -17.518   -17.555    -0.037     (0)  
-   H[14C][18O]O2-  2.869e-019  2.625e-019   -18.542   -18.581    -0.039     (0)  
-   H[14C]O[18O]O-  2.869e-019  2.625e-019   -18.542   -18.581    -0.039     (0)  
-   H[14C]O2[18O]-  2.869e-019  2.625e-019   -18.542   -18.581    -0.039     (0)  
-   Ca[14C]O3      1.665e-019  1.667e-019   -18.779   -18.778     0.001     (0)  
-   [14C]O[18O]    1.244e-019  1.246e-019   -18.905   -18.904     0.001     (0)  
-   [14C]O3-2      8.540e-020  5.982e-020   -19.069   -19.223    -0.155     (0)  
-   CaH[14C]O2[18O]+  6.059e-021  5.558e-021   -20.218   -20.255    -0.037     (0)  
-   CaH[14C][18O]O2+  6.059e-021  5.558e-021   -20.218   -20.255    -0.037     (0)  
-   CaH[14C]O[18O]O+  6.059e-021  5.558e-021   -20.218   -20.255    -0.037     (0)  
-   Ca[14C]O2[18O]  9.964e-022  9.981e-022   -21.002   -21.001     0.001     (0)  
-   H[14C][18O]O[18O]-  5.724e-022  5.237e-022   -21.242   -21.281    -0.039     (0)  
-   H[14C]O[18O]2-  5.724e-022  5.237e-022   -21.242   -21.281    -0.039     (0)  
-   H[14C][18O]2O-  5.724e-022  5.237e-022   -21.242   -21.281    -0.039     (0)  
-   [14C]O2[18O]-2  5.111e-022  3.581e-022   -21.291   -21.446    -0.155     (0)  
-[18O](-2)    1.109e-001
-   H2[18O]        1.108e-001  1.991e-003    -0.955    -2.701    -1.746     (0)  
-   HCO2[18O]-     9.384e-006  8.585e-006    -5.028    -5.066    -0.039     (0)  
-   HC[18O]O2-     9.384e-006  8.585e-006    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-     9.384e-006  8.585e-006    -5.028    -5.066    -0.039     (0)  
-   CO[18O]        4.141e-006  4.148e-006    -5.383    -5.382     0.001     (0)  
-   CaHCO2[18O]+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-[18O](0)     1.015e-016
-   O[18O]         1.013e-016  1.014e-016   -15.995   -15.994     0.001     (0)  
-   [18O]2         1.010e-019  1.012e-019   -18.996   -18.995     0.001     (0)  
-
-------------------------------Saturation indices-------------------------------
-
-	Phase               SI   log IAP   log K(298 K,   1 atm)
-
-	[13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
-	[13C]H4(g)     -122.68   -125.54   -2.86  [13C]H4
-	[13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
-	[13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
-	[14C][18O]2(g)  -20.42    -21.92   -1.50  [14C][18O]2
-	[14C]H4(g)     -134.25   -137.11   -2.86  [14C]H4
-	[14C]O2(g)      -15.05    -16.52   -1.47  [14C]O2
-	[14C]O[18O](g)  -17.44    -19.22   -1.79  [14C]O[18O]
-	[18O]2(g)       -16.70    -18.99   -2.29  [18O]2
-	C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
-	Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
-	Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
-	Ca[13C]O3(s)     -1.96      6.24    8.20  Ca[13C]O3
-	Ca[13C]O[18O]2(s)  -6.86      0.84    7.69  Ca[13C]O[18O]2
-	Ca[14C][18O]3(s) -21.58    -13.43    8.15  Ca[14C][18O]3
-	Ca[14C]O2[18O](s) -15.73     -8.03    7.70  Ca[14C]O2[18O]
-	Ca[14C]O3(s)    -13.52     -5.33    8.19  Ca[14C]O3
-	Ca[14C]O[18O]2(s) -18.42    -10.73    7.69  Ca[14C]O[18O]2
-	CaC[18O]3(s)     -8.07      0.09    8.16  CaC[18O]3
-	CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
-	CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
-	Calcite          -0.01     -8.49   -8.48  CaCO3
-	CH4(g)         -120.72   -123.58   -2.86  CH4
-	CO2(g)           -1.53     -3.00   -1.47  CO2
-	CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-	H2(g)           -36.24    -39.39   -3.15  H2
-	H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
-	H2O(g)           -1.51     -0.00    1.51  H2O
-	O2(g)           -10.70    -13.59   -2.89  O2
-	O[18O](g)       -13.40    -16.29   -2.89  O[18O]
-
-
-------------------
-End of simulation.
-------------------
-
--------------------------------------
-Reading input data for simulation 51.
--------------------------------------
-
-	USE solution 1	
-	USE solid_solution 1	
-	USE reaction 1	
-	SAVE solution 1	        
-	END	
------------------------------------------
-Beginning of batch-reaction calculations.
------------------------------------------
-
-Reaction step 1.
-
-Using solution 1.	Solution after simulation 50.
-Using solid solution assemblage 1.	With [14C]
-Using reaction 1.	
-
-Reaction 1.	
-
-	 5.000e-004 moles of the following reaction have been added:
-
-	                 Relative
-	Reactant            moles
-
-	CaCO2[18O](s)        0.00608
-	CaCO[18O]2(s)        0.00001
-	CaC[18O]3(s)         0.00000
-	Ca[13C]O2[18O](s)      0.00007
-	Ca[13C]O3(s)         0.01101
-	Ca[13C]O[18O]2(s)      0.00000
-	Ca[13C][18O]3(s)      0.00000
-	Calcite              0.98283
-
-	                 Relative
-	Element             moles
-	C                    0.98893
-	Ca                   1.00000
-	O                    2.99384
-	[13C]                0.01108
-	[18O]                0.00618
-
-----------------------------------User print-----------------------------------
-
-Calcite added:   2.2000e-002 
-
---------------------------------Solid solutions--------------------------------
-
-
-Solid solution                Component        Moles  Delta moles   Mole fract
-
-Calcite                                    5.00e-004
-                                Calcite    4.91e-004    4.91e-004    9.83e-001
-                          CaCO2[18O](s)    3.03e-006    3.03e-006    6.05e-003
-                          CaCO[18O]2(s)    6.21e-009    6.21e-009    1.24e-005
-                           CaC[18O]3(s)    4.25e-012    4.25e-012    8.50e-009
-                           Ca[13C]O3(s)    5.50e-006    5.50e-006    1.10e-002
-                      Ca[13C]O2[18O](s)    3.39e-008    3.39e-008    6.78e-005
-                      Ca[13C]O[18O]2(s)    6.96e-011    6.96e-011    1.39e-007
-                       Ca[13C][18O]3(s)    4.76e-014    4.76e-014    9.52e-011
-                           Ca[14C]O3(s)    1.39e-017    1.39e-017    2.78e-014
-                      Ca[14C]O2[18O](s)    8.56e-020    8.56e-020    1.71e-016
-                      Ca[14C]O[18O]2(s)    1.76e-022    1.76e-022    3.51e-019
-                       Ca[14C][18O]3(s)    1.20e-025    1.19e-025    2.40e-022
-
---------------------------------Isotope Ratios---------------------------------
-
-            Isotope Ratio	       Ratio	    Input Units
-
-     R(18O)              	1.99519e-003	        -4.9901  permil    
-     R(13C)              	1.11590e-002	        -1.8931  permil    
-     R(14C)              	2.80826e-014	         2.3882  pmc       
-     R(18O) H2O(l)       	1.99519e-003	        -4.9916  permil    
-     R(18O) OH-          	1.92122e-003	        -41.879  permil    
-     R(18O) H3O+         	2.04133e-003	         18.016  permil    
-     R(18O) O2(aq)       	1.99519e-003	        -4.9916  permil    
-     R(13C) CO2(aq)      	1.10792e-002	        -9.0362  permil    
-     R(14C) CO2(aq)      	2.76818e-014	         2.3541  pmc       
-     R(18O) CO2(aq)      	2.07916e-003	         36.882  permil    
-     R(18O) HCO3-        	1.99519e-003	        -4.9916  permil    
-     R(13C) HCO3-        	1.11756e-002	        -0.4149  permil    
-     R(14C) HCO3-        	2.81656e-014	         2.3953  pmc       
-     R(18O) CO3-2        	1.99519e-003	        -4.9916  permil    
-     R(13C) CO3-2        	1.11595e-002	        -1.8494  permil    
-     R(14C) CO3-2        	2.80848e-014	         2.3884  pmc       
-     R(18O) Calcite      	2.05263e-003	         23.655  permil    
-     R(13C) Calcite      	1.11977e-002	         1.5649  permil    
-     R(14C) Calcite      	2.82773e-014	         2.4048  pmc       
-
---------------------------------Isotope Alphas---------------------------------
-
-                                                              1000ln(Alpha)
-                                                         ----------------------
-     Isotope Ratio                   Solution alpha      Solution        25.0 C
-
-Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
-Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
-Alpha 18O O2(aq)/H2O(l)                           1   -2.255e-009             0
-Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1  -8.8818e-013             0
-Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
-Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1  -1.6209e-009             0
-Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
-Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
-Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
-Alpha 13C Calcite/CO2(aq)                    1.0107        10.641        10.641
-Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	C                5.840e-003  5.823e-003
-	Ca               2.451e-003  2.444e-003
-	[13C]            6.517e-005  6.498e-005
-	[14C]            1.640e-016  1.635e-016
-	[18O]            1.109e-001  1.106e-001
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   6.989      Charge balance
-                                       pe  =  11.184      Adjusted to redox equilibrium
-                        Activity of water  =   0.998
-                           Ionic strength  =  7.138e-003
-                       Mass of water (kg)  =  9.971e-001
-                 Total alkalinity (eq/kg)  =  4.902e-003
-                       Total CO2 (mol/kg)  =  5.840e-003
-                      Temperature (deg C)  =  25.00
-                  Electrical balance (eq)  = -3.107e-015
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  28
-                                  Total H  = 1.110126e+002
-                                  Total O  = 5.540996e+001
-
-----------------------------Distribution of species----------------------------
-
-                                               Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
-
-   H3O+           1.111e-007  1.027e-007    -6.954    -6.989    -0.034     (0)  
-   OH-            1.063e-007  9.713e-008    -6.973    -7.013    -0.039     (0)  
-   H2O            5.556e+001  9.980e-001     1.745    -0.001     0.000     18.07
-C(-4)        0.000e+000
-   CH4            0.000e+000  0.000e+000  -123.982  -123.981     0.001     (0)  
-C(4)         5.840e-003
-   HCO3-          4.703e-003  4.303e-003    -2.328    -2.366    -0.039     (0)  
-   CO2            9.958e-004  9.974e-004    -3.002    -3.001     0.001     (0)  
-   CaHCO3+        9.932e-005  9.111e-005    -4.003    -4.040    -0.037     (0)  
-   HC[18O]O2-     9.384e-006  8.585e-006    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-     9.384e-006  8.585e-006    -5.028    -5.066    -0.039     (0)  
-   HCO2[18O]-     9.384e-006  8.585e-006    -5.028    -5.066    -0.039     (0)  
-   CaCO3          5.460e-006  5.469e-006    -5.263    -5.262     0.001     (0)  
-   CO[18O]        4.141e-006  4.148e-006    -5.383    -5.382     0.001     (0)  
-   CO3-2          2.801e-006  1.962e-006    -5.553    -5.707    -0.155     (0)  
-   CaHCO2[18O]+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaCO2[18O]     3.268e-008  3.274e-008    -7.486    -7.485     0.001     (0)  
-   HC[18O]O[18O]-  1.872e-008  1.713e-008    -7.728    -7.766    -0.039     (0)  
-   HCO[18O]2-     1.872e-008  1.713e-008    -7.728    -7.766    -0.039     (0)  
-   HC[18O]2O-     1.872e-008  1.713e-008    -7.728    -7.766    -0.039     (0)  
-   CO2[18O]-2     1.677e-008  1.175e-008    -7.776    -7.930    -0.155     (0)  
-Ca           2.451e-003
-   Ca+2           2.345e-003  1.659e-003    -2.630    -2.780    -0.150     (0)  
-   CaHCO3+        9.932e-005  9.111e-005    -4.003    -4.040    -0.037     (0)  
-   CaCO3          5.460e-006  5.469e-006    -5.263    -5.262     0.001     (0)  
-   CaH[13C]O3+    1.110e-006  1.018e-006    -5.955    -5.992    -0.037     (0)  
-   CaHCO2[18O]+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   Ca[13C]O3      6.094e-008  6.104e-008    -7.215    -7.214     0.001     (0)  
-   CaCO2[18O]     3.268e-008  3.274e-008    -7.486    -7.485     0.001     (0)  
-H(0)         6.417e-040
-   H2             3.209e-040  3.214e-040   -39.494   -39.493     0.001     (0)  
-O(0)         8.058e-014
-   O2             4.013e-014  4.019e-014   -13.397   -13.396     0.001     (0)  
-   O[18O]         1.601e-016  1.604e-016   -15.796   -15.795     0.001     (0)  
-[13C](-4)    0.000e+000
-   [13C]H4        0.000e+000  0.000e+000  -125.937  -125.936     0.001     (0)  
-[13C](4)     6.517e-005
-   H[13C]O3-      5.256e-005  4.809e-005    -4.279    -4.318    -0.039     (0)  
-   [13C]O2        1.103e-005  1.105e-005    -4.957    -4.957     0.001     (0)  
-   CaH[13C]O3+    1.110e-006  1.018e-006    -5.955    -5.992    -0.037     (0)  
-   H[13C][18O]O2-  1.049e-007  9.595e-008    -6.979    -7.018    -0.039     (0)  
-   H[13C]O[18O]O-  1.049e-007  9.595e-008    -6.979    -7.018    -0.039     (0)  
-   H[13C]O2[18O]-  1.049e-007  9.595e-008    -6.979    -7.018    -0.039     (0)  
-   Ca[13C]O3      6.094e-008  6.104e-008    -7.215    -7.214     0.001     (0)  
-   [13C]O[18O]    4.588e-008  4.595e-008    -7.338    -7.338     0.001     (0)  
-   [13C]O3-2      3.126e-008  2.190e-008    -7.505    -7.660    -0.155     (0)  
-   CaH[13C][18O]O2+  2.215e-009  2.032e-009    -8.655    -8.692    -0.037     (0)  
-   CaH[13C]O2[18O]+  2.215e-009  2.032e-009    -8.655    -8.692    -0.037     (0)  
-   CaH[13C]O[18O]O+  2.215e-009  2.032e-009    -8.655    -8.692    -0.037     (0)  
-   Ca[13C]O2[18O]  3.647e-010  3.653e-010    -9.438    -9.437     0.001     (0)  
-   H[13C][18O]O[18O]-  2.092e-010  1.914e-010    -9.679    -9.718    -0.039     (0)  
-   H[13C][18O]2O-  2.092e-010  1.914e-010    -9.679    -9.718    -0.039     (0)  
-   H[13C]O[18O]2-  2.092e-010  1.914e-010    -9.679    -9.718    -0.039     (0)  
-   [13C]O2[18O]-2  1.871e-010  1.311e-010    -9.728    -9.882    -0.155     (0)  
-[14C](-4)    0.000e+000
-   [14C]H4        0.000e+000  0.000e+000  -137.539  -137.539     0.001     (0)  
-[14C](4)     1.640e-016
-   H[14C]O3-      1.325e-016  1.212e-016   -15.878   -15.917    -0.039     (0)  
-   [14C]O2        2.757e-017  2.761e-017   -16.560   -16.559     0.001     (0)  
-   CaH[14C]O3+    2.797e-018  2.566e-018   -17.553   -17.591    -0.037     (0)  
-   H[14C][18O]O2-  2.643e-019  2.418e-019   -18.578   -18.617    -0.039     (0)  
-   H[14C]O[18O]O-  2.643e-019  2.418e-019   -18.578   -18.617    -0.039     (0)  
-   H[14C]O2[18O]-  2.643e-019  2.418e-019   -18.578   -18.617    -0.039     (0)  
-   Ca[14C]O3      1.534e-019  1.536e-019   -18.814   -18.814     0.001     (0)  
-   [14C]O[18O]    1.146e-019  1.148e-019   -18.941   -18.940     0.001     (0)  
-   [14C]O3-2      7.867e-020  5.511e-020   -19.104   -19.259    -0.155     (0)  
-   CaH[14C]O2[18O]+  5.581e-021  5.120e-021   -20.253   -20.291    -0.037     (0)  
-   CaH[14C][18O]O2+  5.581e-021  5.120e-021   -20.253   -20.291    -0.037     (0)  
-   CaH[14C]O[18O]O+  5.581e-021  5.120e-021   -20.253   -20.291    -0.037     (0)  
-   Ca[14C]O2[18O]  9.179e-022  9.194e-022   -21.037   -21.036     0.001     (0)  
-   H[14C]O[18O]2-  5.274e-022  4.825e-022   -21.278   -21.317    -0.039     (0)  
-   H[14C][18O]2O-  5.274e-022  4.825e-022   -21.278   -21.317    -0.039     (0)  
-   H[14C][18O]O[18O]-  5.274e-022  4.825e-022   -21.278   -21.317    -0.039     (0)  
-   [14C]O2[18O]-2  4.709e-022  3.299e-022   -21.327   -21.482    -0.155     (0)  
-[18O](-2)    1.109e-001
-   H2[18O]        1.108e-001  1.991e-003    -0.955    -2.701    -1.746     (0)  
-   HCO2[18O]-     9.384e-006  8.585e-006    -5.028    -5.066    -0.039     (0)  
-   HC[18O]O2-     9.384e-006  8.585e-006    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-     9.384e-006  8.585e-006    -5.028    -5.066    -0.039     (0)  
-   CO[18O]        4.141e-006  4.148e-006    -5.383    -5.382     0.001     (0)  
-   CaHCO2[18O]+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-[18O](0)     1.604e-016
-   O[18O]         1.601e-016  1.604e-016   -15.796   -15.795     0.001     (0)  
-   [18O]2         1.597e-019  1.600e-019   -18.797   -18.796     0.001     (0)  
-
-------------------------------Saturation indices-------------------------------
-
-	Phase               SI   log IAP   log K(298 K,   1 atm)
-
-	[13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
-	[13C]H4(g)     -123.08   -125.94   -2.86  [13C]H4
-	[13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
-	[13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
-	[14C][18O]2(g)  -20.46    -21.96   -1.50  [14C][18O]2
-	[14C]H4(g)     -134.68   -137.54   -2.86  [14C]H4
-	[14C]O2(g)      -15.09    -16.56   -1.47  [14C]O2
-	[14C]O[18O](g)  -17.47    -19.26   -1.79  [14C]O[18O]
-	[18O]2(g)       -16.51    -18.80   -2.29  [18O]2
-	C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
-	Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
-	Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
-	Ca[13C]O3(s)     -1.96      6.24    8.20  Ca[13C]O3
-	Ca[13C]O[18O]2(s)  -6.86      0.84    7.69  Ca[13C]O[18O]2
-	Ca[14C][18O]3(s) -21.62    -13.46    8.15  Ca[14C][18O]3
-	Ca[14C]O2[18O](s) -15.77     -8.06    7.70  Ca[14C]O2[18O]
-	Ca[14C]O3(s)    -13.56     -5.36    8.19  Ca[14C]O3
-	Ca[14C]O[18O]2(s) -18.45    -10.76    7.69  Ca[14C]O[18O]2
-	CaC[18O]3(s)     -8.07      0.09    8.16  CaC[18O]3
-	CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
-	CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
-	Calcite          -0.01     -8.49   -8.48  CaCO3
-	CH4(g)         -121.12   -123.98   -2.86  CH4
-	CO2(g)           -1.53     -3.00   -1.47  CO2
-	CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-	H2(g)           -36.34    -39.49   -3.15  H2
-	H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
-	H2O(g)           -1.51     -0.00    1.51  H2O
-	O2(g)           -10.50    -13.40   -2.89  O2
-	O[18O](g)       -13.20    -16.10   -2.89  O[18O]
-
-
-------------------
-End of simulation.
-------------------
-
--------------------------------------
-Reading input data for simulation 52.
--------------------------------------
-
-	USE solution 1	
-	USE solid_solution 1	
-	USE reaction 1	
-	SAVE solution 1	        
-	END	
------------------------------------------
-Beginning of batch-reaction calculations.
------------------------------------------
-
-Reaction step 1.
-
-Using solution 1.	Solution after simulation 51.
-Using solid solution assemblage 1.	With [14C]
-Using reaction 1.	
-
-Reaction 1.	
-
-	 5.000e-004 moles of the following reaction have been added:
-
-	                 Relative
-	Reactant            moles
-
-	CaCO2[18O](s)        0.00608
-	CaCO[18O]2(s)        0.00001
-	CaC[18O]3(s)         0.00000
-	Ca[13C]O2[18O](s)      0.00007
-	Ca[13C]O3(s)         0.01101
-	Ca[13C]O[18O]2(s)      0.00000
-	Ca[13C][18O]3(s)      0.00000
-	Calcite              0.98283
-
-	                 Relative
-	Element             moles
-	C                    0.98893
-	Ca                   1.00000
-	O                    2.99384
-	[13C]                0.01108
-	[18O]                0.00618
-
-----------------------------------User print-----------------------------------
-
-Calcite added:   2.2500e-002 
-
---------------------------------Solid solutions--------------------------------
-
-
-Solid solution                Component        Moles  Delta moles   Mole fract
-
-Calcite                                    5.00e-004
-                                Calcite    4.91e-004    4.91e-004    9.83e-001
-                          CaCO2[18O](s)    3.03e-006    3.03e-006    6.05e-003
-                          CaCO[18O]2(s)    6.21e-009    6.21e-009    1.24e-005
-                           CaC[18O]3(s)    4.25e-012    4.25e-012    8.50e-009
-                           Ca[13C]O3(s)    5.50e-006    5.50e-006    1.10e-002
-                      Ca[13C]O2[18O](s)    3.39e-008    3.39e-008    6.78e-005
-                      Ca[13C]O[18O]2(s)    6.96e-011    6.96e-011    1.39e-007
-                       Ca[13C][18O]3(s)    4.76e-014    4.76e-014    9.52e-011
-                           Ca[14C]O3(s)    1.28e-017    1.28e-017    2.56e-014
-                      Ca[14C]O2[18O](s)    7.88e-020    7.88e-020    1.58e-016
-                      Ca[14C]O[18O]2(s)    1.62e-022    1.62e-022    3.24e-019
-                       Ca[14C][18O]3(s)    1.11e-025    1.10e-025    2.21e-022
-
---------------------------------Isotope Ratios---------------------------------
-
-            Isotope Ratio	       Ratio	    Input Units
-
-     R(18O)              	1.99519e-003	          -4.99  permil    
-     R(13C)              	1.11595e-002	        -1.8535  permil    
-     R(14C)              	2.58705e-014	         2.2001  pmc       
-     R(18O) H2O(l)       	1.99519e-003	        -4.9915  permil    
-     R(18O) OH-          	1.92122e-003	        -41.879  permil    
-     R(18O) H3O+         	2.04133e-003	         18.016  permil    
-     R(18O) O2(aq)       	1.99519e-003	        -4.9915  permil    
-     R(13C) CO2(aq)      	1.10796e-002	        -8.9968  permil    
-     R(14C) CO2(aq)      	2.55013e-014	         2.1687  pmc       
-     R(18O) CO2(aq)      	2.07916e-003	         36.882  permil    
-     R(18O) HCO3-        	1.99519e-003	        -4.9915  permil    
-     R(13C) HCO3-        	1.11760e-002	       -0.37517  permil    
-     R(14C) HCO3-        	2.59469e-014	         2.2066  pmc       
-     R(18O) CO3-2        	1.99519e-003	        -4.9915  permil    
-     R(13C) CO3-2        	1.11600e-002	        -1.8097  permil    
-     R(14C) CO3-2        	2.58725e-014	         2.2003  pmc       
-     R(18O) Calcite      	2.05263e-003	         23.655  permil    
-     R(13C) Calcite      	1.11981e-002	         1.6047  permil    
-     R(14C) Calcite      	2.60498e-014	         2.2153  pmc       
-
---------------------------------Isotope Alphas---------------------------------
-
-                                                              1000ln(Alpha)
-                                                         ----------------------
-     Isotope Ratio                   Solution alpha      Solution        25.0 C
-
-Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
-Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
-Alpha 18O O2(aq)/H2O(l)                           1  -2.2421e-009             0
-Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1   4.4409e-013             0
-Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
-Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1  -1.7585e-009             0
-Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
-Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
-Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
-Alpha 13C Calcite/CO2(aq)                    1.0107        10.641        10.641
-Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	C                5.840e-003  5.823e-003
-	Ca               2.451e-003  2.444e-003
-	[13C]            6.517e-005  6.498e-005
-	[14C]            1.511e-016  1.506e-016
-	[18O]            1.109e-001  1.106e-001
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   6.989      Charge balance
-                                       pe  =  11.162      Adjusted to redox equilibrium
-                        Activity of water  =   0.998
-                           Ionic strength  =  7.138e-003
-                       Mass of water (kg)  =  9.971e-001
-                 Total alkalinity (eq/kg)  =  4.902e-003
-                       Total CO2 (mol/kg)  =  5.840e-003
-                      Temperature (deg C)  =  25.00
-                  Electrical balance (eq)  = -3.112e-015
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  29
-                                  Total H  = 1.110126e+002
-                                  Total O  = 5.540996e+001
-
-----------------------------Distribution of species----------------------------
-
-                                               Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
-
-   H3O+           1.111e-007  1.027e-007    -6.954    -6.989    -0.034     (0)  
-   OH-            1.063e-007  9.713e-008    -6.973    -7.013    -0.039     (0)  
-   H2O            5.556e+001  9.980e-001     1.745    -0.001     0.000     18.07
-C(-4)        0.000e+000
-   CH4            0.000e+000  0.000e+000  -123.811  -123.811     0.001     (0)  
-C(4)         5.840e-003
-   HCO3-          4.703e-003  4.303e-003    -2.328    -2.366    -0.039     (0)  
-   CO2            9.958e-004  9.974e-004    -3.002    -3.001     0.001     (0)  
-   CaHCO3+        9.932e-005  9.111e-005    -4.003    -4.040    -0.037     (0)  
-   HCO[18O]O-     9.384e-006  8.585e-006    -5.028    -5.066    -0.039     (0)  
-   HCO2[18O]-     9.384e-006  8.585e-006    -5.028    -5.066    -0.039     (0)  
-   HC[18O]O2-     9.384e-006  8.585e-006    -5.028    -5.066    -0.039     (0)  
-   CaCO3          5.460e-006  5.469e-006    -5.263    -5.262     0.001     (0)  
-   CO[18O]        4.141e-006  4.148e-006    -5.383    -5.382     0.001     (0)  
-   CO3-2          2.801e-006  1.962e-006    -5.553    -5.707    -0.155     (0)  
-   CaHCO2[18O]+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaCO2[18O]     3.268e-008  3.274e-008    -7.486    -7.485     0.001     (0)  
-   HC[18O]O[18O]-  1.872e-008  1.713e-008    -7.728    -7.766    -0.039     (0)  
-   HCO[18O]2-     1.872e-008  1.713e-008    -7.728    -7.766    -0.039     (0)  
-   HC[18O]2O-     1.872e-008  1.713e-008    -7.728    -7.766    -0.039     (0)  
-   CO2[18O]-2     1.677e-008  1.175e-008    -7.776    -7.930    -0.155     (0)  
-Ca           2.451e-003
-   Ca+2           2.345e-003  1.659e-003    -2.630    -2.780    -0.150     (0)  
-   CaHCO3+        9.932e-005  9.111e-005    -4.003    -4.040    -0.037     (0)  
-   CaCO3          5.460e-006  5.469e-006    -5.263    -5.262     0.001     (0)  
-   CaH[13C]O3+    1.110e-006  1.018e-006    -5.955    -5.992    -0.037     (0)  
-   CaHCO2[18O]+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   Ca[13C]O3      6.094e-008  6.104e-008    -7.215    -7.214     0.001     (0)  
-   CaCO2[18O]     3.268e-008  3.274e-008    -7.486    -7.485     0.001     (0)  
-H(0)         7.078e-040
-   H2             3.539e-040  3.545e-040   -39.451   -39.450     0.001     (0)  
-O(0)         6.623e-014
-   O2             3.298e-014  3.304e-014   -13.482   -13.481     0.001     (0)  
-   O[18O]         1.316e-016  1.318e-016   -15.881   -15.880     0.001     (0)  
-[13C](-4)    0.000e+000
-   [13C]H4        0.000e+000  0.000e+000  -125.767  -125.766     0.001     (0)  
-[13C](4)     6.517e-005
-   H[13C]O3-      5.257e-005  4.809e-005    -4.279    -4.318    -0.039     (0)  
-   [13C]O2        1.103e-005  1.105e-005    -4.957    -4.957     0.001     (0)  
-   CaH[13C]O3+    1.110e-006  1.018e-006    -5.955    -5.992    -0.037     (0)  
-   H[13C]O[18O]O-  1.049e-007  9.595e-008    -6.979    -7.018    -0.039     (0)  
-   H[13C]O2[18O]-  1.049e-007  9.595e-008    -6.979    -7.018    -0.039     (0)  
-   H[13C][18O]O2-  1.049e-007  9.595e-008    -6.979    -7.018    -0.039     (0)  
-   Ca[13C]O3      6.094e-008  6.104e-008    -7.215    -7.214     0.001     (0)  
-   [13C]O[18O]    4.588e-008  4.595e-008    -7.338    -7.338     0.001     (0)  
-   [13C]O3-2      3.126e-008  2.190e-008    -7.505    -7.660    -0.155     (0)  
-   CaH[13C]O2[18O]+  2.215e-009  2.032e-009    -8.655    -8.692    -0.037     (0)  
-   CaH[13C]O[18O]O+  2.215e-009  2.032e-009    -8.655    -8.692    -0.037     (0)  
-   CaH[13C][18O]O2+  2.215e-009  2.032e-009    -8.655    -8.692    -0.037     (0)  
-   Ca[13C]O2[18O]  3.648e-010  3.654e-010    -9.438    -9.437     0.001     (0)  
-   H[13C][18O]O[18O]-  2.093e-010  1.914e-010    -9.679    -9.718    -0.039     (0)  
-   H[13C][18O]2O-  2.093e-010  1.914e-010    -9.679    -9.718    -0.039     (0)  
-   H[13C]O[18O]2-  2.093e-010  1.914e-010    -9.679    -9.718    -0.039     (0)  
-   [13C]O2[18O]-2  1.871e-010  1.311e-010    -9.728    -9.882    -0.155     (0)  
-[14C](-4)    0.000e+000
-   [14C]H4        0.000e+000  0.000e+000  -137.405  -137.404     0.001     (0)  
-[14C](4)     1.511e-016
-   H[14C]O3-      1.220e-016  1.117e-016   -15.913   -15.952    -0.039     (0)  
-   [14C]O2        2.539e-017  2.544e-017   -16.595   -16.595     0.001     (0)  
-   CaH[14C]O3+    2.577e-018  2.364e-018   -17.589   -17.626    -0.037     (0)  
-   H[14C][18O]O2-  2.435e-019  2.228e-019   -18.614   -18.652    -0.039     (0)  
-   H[14C]O[18O]O-  2.435e-019  2.228e-019   -18.614   -18.652    -0.039     (0)  
-   H[14C]O2[18O]-  2.435e-019  2.228e-019   -18.614   -18.652    -0.039     (0)  
-   Ca[14C]O3      1.413e-019  1.415e-019   -18.850   -18.849     0.001     (0)  
-   [14C]O[18O]    1.056e-019  1.058e-019   -18.976   -18.976     0.001     (0)  
-   [14C]O3-2      7.247e-020  5.077e-020   -19.140   -19.294    -0.155     (0)  
-   CaH[14C]O2[18O]+  5.142e-021  4.717e-021   -20.289   -20.326    -0.037     (0)  
-   CaH[14C][18O]O2+  5.142e-021  4.717e-021   -20.289   -20.326    -0.037     (0)  
-   CaH[14C]O[18O]O+  5.142e-021  4.717e-021   -20.289   -20.326    -0.037     (0)  
-   Ca[14C]O2[18O]  8.456e-022  8.470e-022   -21.073   -21.072     0.001     (0)  
-   H[14C][18O]2O-  4.858e-022  4.445e-022   -21.314   -21.352    -0.039     (0)  
-   H[14C][18O]O[18O]-  4.858e-022  4.445e-022   -21.314   -21.352    -0.039     (0)  
-   H[14C]O[18O]2-  4.858e-022  4.445e-022   -21.314   -21.352    -0.039     (0)  
-   [14C]O2[18O]-2  4.338e-022  3.039e-022   -21.363   -21.517    -0.155     (0)  
-[18O](-2)    1.109e-001
-   H2[18O]        1.108e-001  1.991e-003    -0.955    -2.701    -1.746     (0)  
-   HCO2[18O]-     9.384e-006  8.585e-006    -5.028    -5.066    -0.039     (0)  
-   HC[18O]O2-     9.384e-006  8.585e-006    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-     9.384e-006  8.585e-006    -5.028    -5.066    -0.039     (0)  
-   CO[18O]        4.141e-006  4.148e-006    -5.383    -5.382     0.001     (0)  
-   CaHCO2[18O]+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-[18O](0)     1.319e-016
-   O[18O]         1.316e-016  1.318e-016   -15.881   -15.880     0.001     (0)  
-   [18O]2         1.313e-019  1.315e-019   -18.882   -18.881     0.001     (0)  
-
-------------------------------Saturation indices-------------------------------
-
-	Phase               SI   log IAP   log K(298 K,   1 atm)
-
-	[13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
-	[13C]H4(g)     -122.91   -125.77   -2.86  [13C]H4
-	[13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
-	[13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
-	[14C][18O]2(g)  -20.49    -21.99   -1.50  [14C][18O]2
-	[14C]H4(g)     -134.54   -137.40   -2.86  [14C]H4
-	[14C]O2(g)      -15.13    -16.59   -1.47  [14C]O2
-	[14C]O[18O](g)  -17.51    -19.29   -1.79  [14C]O[18O]
-	[18O]2(g)       -16.59    -18.88   -2.29  [18O]2
-	C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
-	Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
-	Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
-	Ca[13C]O3(s)     -1.96      6.24    8.20  Ca[13C]O3
-	Ca[13C]O[18O]2(s)  -6.86      0.84    7.69  Ca[13C]O[18O]2
-	Ca[14C][18O]3(s) -21.65    -13.50    8.15  Ca[14C][18O]3
-	Ca[14C]O2[18O](s) -15.80     -8.10    7.70  Ca[14C]O2[18O]
-	Ca[14C]O3(s)    -13.59     -5.40    8.19  Ca[14C]O3
-	Ca[14C]O[18O]2(s) -18.49    -10.80    7.69  Ca[14C]O[18O]2
-	CaC[18O]3(s)     -8.07      0.09    8.16  CaC[18O]3
-	CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
-	CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
-	Calcite          -0.01     -8.49   -8.48  CaCO3
-	CH4(g)         -120.95   -123.81   -2.86  CH4
-	CO2(g)           -1.53     -3.00   -1.47  CO2
-	CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-	H2(g)           -36.30    -39.45   -3.15  H2
-	H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
-	H2O(g)           -1.51     -0.00    1.51  H2O
-	O2(g)           -10.59    -13.48   -2.89  O2
-	O[18O](g)       -13.29    -16.18   -2.89  O[18O]
-
-
-------------------
-End of simulation.
-------------------
-
--------------------------------------
-Reading input data for simulation 53.
--------------------------------------
-
-	USE solution 1	
-	USE solid_solution 1	
-	USE reaction 1	
-	SAVE solution 1	        
-	END	
------------------------------------------
-Beginning of batch-reaction calculations.
------------------------------------------
-
-Reaction step 1.
-
-Using solution 1.	Solution after simulation 52.
-Using solid solution assemblage 1.	With [14C]
-Using reaction 1.	
-
-Reaction 1.	
-
-	 5.000e-004 moles of the following reaction have been added:
-
-	                 Relative
-	Reactant            moles
-
-	CaCO2[18O](s)        0.00608
-	CaCO[18O]2(s)        0.00001
-	CaC[18O]3(s)         0.00000
-	Ca[13C]O2[18O](s)      0.00007
-	Ca[13C]O3(s)         0.01101
-	Ca[13C]O[18O]2(s)      0.00000
-	Ca[13C][18O]3(s)      0.00000
-	Calcite              0.98283
-
-	                 Relative
-	Element             moles
-	C                    0.98893
-	Ca                   1.00000
-	O                    2.99384
-	[13C]                0.01108
-	[18O]                0.00618
-
-----------------------------------User print-----------------------------------
-
-Calcite added:   2.3000e-002 
-
---------------------------------Solid solutions--------------------------------
-
-
-Solid solution                Component        Moles  Delta moles   Mole fract
-
-Calcite                                    5.00e-004
-                                Calcite    4.91e-004    4.91e-004    9.83e-001
-                          CaCO2[18O](s)    3.03e-006    3.03e-006    6.05e-003
-                          CaCO[18O]2(s)    6.21e-009    6.21e-009    1.24e-005
-                           CaC[18O]3(s)    4.25e-012    4.25e-012    8.50e-009
-                           Ca[13C]O3(s)    5.50e-006    5.50e-006    1.10e-002
-                      Ca[13C]O2[18O](s)    3.39e-008    3.39e-008    6.78e-005
-                      Ca[13C]O[18O]2(s)    6.96e-011    6.96e-011    1.39e-007
-                       Ca[13C][18O]3(s)    4.76e-014    4.76e-014    9.52e-011
-                           Ca[14C]O3(s)    1.18e-017    1.18e-017    2.36e-014
-                      Ca[14C]O2[18O](s)    7.26e-020    7.26e-020    1.45e-016
-                      Ca[14C]O[18O]2(s)    1.49e-022    1.49e-022    2.98e-019
-                       Ca[14C][18O]3(s)    1.02e-025    1.01e-025    2.04e-022
-
---------------------------------Isotope Ratios---------------------------------
-
-            Isotope Ratio	       Ratio	    Input Units
-
-     R(18O)              	1.99519e-003	        -4.9898  permil    
-     R(13C)              	1.11599e-002	        -1.8169  permil    
-     R(14C)              	2.38327e-014	         2.0268  pmc       
-     R(18O) H2O(l)       	1.99519e-003	        -4.9914  permil    
-     R(18O) OH-          	1.92122e-003	        -41.879  permil    
-     R(18O) H3O+         	2.04133e-003	         18.017  permil    
-     R(18O) O2(aq)       	1.99519e-003	        -4.9914  permil    
-     R(13C) CO2(aq)      	1.10800e-002	        -8.9605  permil    
-     R(14C) CO2(aq)      	2.34925e-014	         1.9979  pmc       
-     R(18O) CO2(aq)      	2.07916e-003	         36.883  permil    
-     R(18O) HCO3-        	1.99519e-003	        -4.9914  permil    
-     R(13C) HCO3-        	1.11764e-002	       -0.33856  permil    
-     R(14C) HCO3-        	2.39030e-014	         2.0328  pmc       
-     R(18O) CO3-2        	1.99519e-003	        -4.9914  permil    
-     R(13C) CO3-2        	1.11604e-002	        -1.7732  permil    
-     R(14C) CO3-2        	2.38345e-014	         2.0269  pmc       
-     R(18O) Calcite      	2.05263e-003	         23.655  permil    
-     R(13C) Calcite      	1.11986e-002	         1.6414  permil    
-     R(14C) Calcite      	2.39978e-014	         2.0408  pmc       
-
---------------------------------Isotope Alphas---------------------------------
-
-                                                              1000ln(Alpha)
-                                                         ----------------------
-     Isotope Ratio                   Solution alpha      Solution        25.0 C
-
-Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
-Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
-Alpha 18O O2(aq)/H2O(l)                           1  -2.2652e-009             0
-Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1  -2.9976e-012             0
-Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
-Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1  -1.5715e-009             0
-Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
-Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
-Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
-Alpha 13C Calcite/CO2(aq)                    1.0107        10.641        10.641
-Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	C                5.840e-003  5.823e-003
-	Ca               2.451e-003  2.444e-003
-	[13C]            6.517e-005  6.498e-005
-	[14C]            1.392e-016  1.388e-016
-	[18O]            1.109e-001  1.106e-001
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   6.989      Charge balance
-                                       pe  =  11.159      Adjusted to redox equilibrium
-                        Activity of water  =   0.998
-                           Ionic strength  =  7.138e-003
-                       Mass of water (kg)  =  9.971e-001
-                 Total alkalinity (eq/kg)  =  4.902e-003
-                       Total CO2 (mol/kg)  =  5.840e-003
-                      Temperature (deg C)  =  25.00
-                  Electrical balance (eq)  = -3.111e-015
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  39
-                                  Total H  = 1.110126e+002
-                                  Total O  = 5.540996e+001
-
-----------------------------Distribution of species----------------------------
-
-                                               Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
-
-   H3O+           1.111e-007  1.027e-007    -6.954    -6.989    -0.034     (0)  
-   OH-            1.063e-007  9.713e-008    -6.973    -7.013    -0.039     (0)  
-   H2O            5.556e+001  9.980e-001     1.745    -0.001     0.000     18.07
-C(-4)        0.000e+000
-   CH4            0.000e+000  0.000e+000  -123.785  -123.784     0.001     (0)  
-C(4)         5.840e-003
-   HCO3-          4.703e-003  4.303e-003    -2.328    -2.366    -0.039     (0)  
-   CO2            9.958e-004  9.974e-004    -3.002    -3.001     0.001     (0)  
-   CaHCO3+        9.932e-005  9.111e-005    -4.003    -4.040    -0.037     (0)  
-   HCO2[18O]-     9.384e-006  8.585e-006    -5.028    -5.066    -0.039     (0)  
-   HC[18O]O2-     9.384e-006  8.585e-006    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-     9.384e-006  8.585e-006    -5.028    -5.066    -0.039     (0)  
-   CaCO3          5.460e-006  5.469e-006    -5.263    -5.262     0.001     (0)  
-   CO[18O]        4.141e-006  4.148e-006    -5.383    -5.382     0.001     (0)  
-   CO3-2          2.801e-006  1.962e-006    -5.553    -5.707    -0.155     (0)  
-   CaHCO2[18O]+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaCO2[18O]     3.268e-008  3.274e-008    -7.486    -7.485     0.001     (0)  
-   HC[18O]O[18O]-  1.872e-008  1.713e-008    -7.728    -7.766    -0.039     (0)  
-   HCO[18O]2-     1.872e-008  1.713e-008    -7.728    -7.766    -0.039     (0)  
-   HC[18O]2O-     1.872e-008  1.713e-008    -7.728    -7.766    -0.039     (0)  
-   CO2[18O]-2     1.677e-008  1.175e-008    -7.776    -7.930    -0.155     (0)  
-Ca           2.451e-003
-   Ca+2           2.345e-003  1.659e-003    -2.630    -2.780    -0.150     (0)  
-   CaHCO3+        9.932e-005  9.111e-005    -4.003    -4.040    -0.037     (0)  
-   CaCO3          5.460e-006  5.469e-006    -5.263    -5.262     0.001     (0)  
-   CaH[13C]O3+    1.110e-006  1.018e-006    -5.955    -5.992    -0.037     (0)  
-   CaHCO2[18O]+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   Ca[13C]O3      6.094e-008  6.104e-008    -7.215    -7.214     0.001     (0)  
-   CaCO2[18O]     3.268e-008  3.274e-008    -7.486    -7.485     0.001     (0)  
-H(0)         7.186e-040
-   H2             3.593e-040  3.599e-040   -39.445   -39.444     0.001     (0)  
-O(0)         6.426e-014
-   O2             3.200e-014  3.206e-014   -13.495   -13.494     0.001     (0)  
-   O[18O]         1.277e-016  1.279e-016   -15.894   -15.893     0.001     (0)  
-[13C](-4)    0.000e+000
-   [13C]H4        0.000e+000  0.000e+000  -125.741  -125.740     0.001     (0)  
-[13C](4)     6.517e-005
-   H[13C]O3-      5.257e-005  4.809e-005    -4.279    -4.318    -0.039     (0)  
-   [13C]O2        1.103e-005  1.105e-005    -4.957    -4.957     0.001     (0)  
-   CaH[13C]O3+    1.110e-006  1.018e-006    -5.955    -5.992    -0.037     (0)  
-   H[13C]O2[18O]-  1.049e-007  9.595e-008    -6.979    -7.018    -0.039     (0)  
-   H[13C][18O]O2-  1.049e-007  9.595e-008    -6.979    -7.018    -0.039     (0)  
-   H[13C]O[18O]O-  1.049e-007  9.595e-008    -6.979    -7.018    -0.039     (0)  
-   Ca[13C]O3      6.094e-008  6.104e-008    -7.215    -7.214     0.001     (0)  
-   [13C]O[18O]    4.588e-008  4.596e-008    -7.338    -7.338     0.001     (0)  
-   [13C]O3-2      3.126e-008  2.190e-008    -7.505    -7.660    -0.155     (0)  
-   CaH[13C]O[18O]O+  2.215e-009  2.032e-009    -8.655    -8.692    -0.037     (0)  
-   CaH[13C][18O]O2+  2.215e-009  2.032e-009    -8.655    -8.692    -0.037     (0)  
-   CaH[13C]O2[18O]+  2.215e-009  2.032e-009    -8.655    -8.692    -0.037     (0)  
-   Ca[13C]O2[18O]  3.648e-010  3.654e-010    -9.438    -9.437     0.001     (0)  
-   H[13C][18O]O[18O]-  2.093e-010  1.914e-010    -9.679    -9.718    -0.039     (0)  
-   H[13C][18O]2O-  2.093e-010  1.914e-010    -9.679    -9.718    -0.039     (0)  
-   H[13C]O[18O]2-  2.093e-010  1.914e-010    -9.679    -9.718    -0.039     (0)  
-   [13C]O2[18O]-2  1.871e-010  1.311e-010    -9.728    -9.882    -0.155     (0)  
-[14C](-4)    0.000e+000
-   [14C]H4        0.000e+000  0.000e+000  -137.414  -137.413     0.001     (0)  
-[14C](4)     1.392e-016
-   H[14C]O3-      1.124e-016  1.029e-016   -15.949   -15.988    -0.039     (0)  
-   [14C]O2        2.339e-017  2.343e-017   -16.631   -16.630     0.001     (0)  
-   CaH[14C]O3+    2.374e-018  2.178e-018   -17.625   -17.662    -0.037     (0)  
-   H[14C][18O]O2-  2.243e-019  2.052e-019   -18.649   -18.688    -0.039     (0)  
-   H[14C]O[18O]O-  2.243e-019  2.052e-019   -18.649   -18.688    -0.039     (0)  
-   H[14C]O2[18O]-  2.243e-019  2.052e-019   -18.649   -18.688    -0.039     (0)  
-   Ca[14C]O3      1.301e-019  1.304e-019   -18.886   -18.885     0.001     (0)  
-   [14C]O[18O]    9.728e-020  9.744e-020   -19.012   -19.011     0.001     (0)  
-   [14C]O3-2      6.676e-020  4.677e-020   -19.175   -19.330    -0.155     (0)  
-   CaH[14C]O2[18O]+  4.737e-021  4.345e-021   -20.325   -20.362    -0.037     (0)  
-   CaH[14C][18O]O2+  4.737e-021  4.345e-021   -20.325   -20.362    -0.037     (0)  
-   CaH[14C]O[18O]O+  4.737e-021  4.345e-021   -20.325   -20.362    -0.037     (0)  
-   Ca[14C]O2[18O]  7.790e-022  7.803e-022   -21.108   -21.108     0.001     (0)  
-   H[14C][18O]O[18O]-  4.475e-022  4.094e-022   -21.349   -21.388    -0.039     (0)  
-   H[14C]O[18O]2-  4.475e-022  4.094e-022   -21.349   -21.388    -0.039     (0)  
-   H[14C][18O]2O-  4.475e-022  4.094e-022   -21.349   -21.388    -0.039     (0)  
-   [14C]O2[18O]-2  3.996e-022  2.800e-022   -21.398   -21.553    -0.155     (0)  
-[18O](-2)    1.109e-001
-   H2[18O]        1.108e-001  1.991e-003    -0.955    -2.701    -1.746     (0)  
-   HCO2[18O]-     9.384e-006  8.585e-006    -5.028    -5.066    -0.039     (0)  
-   HC[18O]O2-     9.384e-006  8.585e-006    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-     9.384e-006  8.585e-006    -5.028    -5.066    -0.039     (0)  
-   CO[18O]        4.141e-006  4.148e-006    -5.383    -5.382     0.001     (0)  
-   CaHCO2[18O]+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-[18O](0)     1.280e-016
-   O[18O]         1.277e-016  1.279e-016   -15.894   -15.893     0.001     (0)  
-   [18O]2         1.274e-019  1.276e-019   -18.895   -18.894     0.001     (0)  
-
-------------------------------Saturation indices-------------------------------
-
-	Phase               SI   log IAP   log K(298 K,   1 atm)
-
-	[13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
-	[13C]H4(g)     -122.88   -125.74   -2.86  [13C]H4
-	[13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
-	[13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
-	[14C][18O]2(g)  -20.53    -22.03   -1.50  [14C][18O]2
-	[14C]H4(g)     -134.55   -137.41   -2.86  [14C]H4
-	[14C]O2(g)      -15.16    -16.63   -1.47  [14C]O2
-	[14C]O[18O](g)  -17.54    -19.33   -1.79  [14C]O[18O]
-	[18O]2(g)       -16.60    -18.89   -2.29  [18O]2
-	C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
-	Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
-	Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
-	Ca[13C]O3(s)     -1.96      6.24    8.20  Ca[13C]O3
-	Ca[13C]O[18O]2(s)  -6.86      0.84    7.69  Ca[13C]O[18O]2
-	Ca[14C][18O]3(s) -21.69    -13.54    8.15  Ca[14C][18O]3
-	Ca[14C]O2[18O](s) -15.84     -8.14    7.70  Ca[14C]O2[18O]
-	Ca[14C]O3(s)    -13.63     -5.44    8.19  Ca[14C]O3
-	Ca[14C]O[18O]2(s) -18.53    -10.84    7.69  Ca[14C]O[18O]2
-	CaC[18O]3(s)     -8.07      0.09    8.16  CaC[18O]3
-	CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
-	CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
-	Calcite          -0.01     -8.49   -8.48  CaCO3
-	CH4(g)         -120.92   -123.78   -2.86  CH4
-	CO2(g)           -1.53     -3.00   -1.47  CO2
-	CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-	H2(g)           -36.29    -39.44   -3.15  H2
-	H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
-	H2O(g)           -1.51     -0.00    1.51  H2O
-	O2(g)           -10.60    -13.49   -2.89  O2
-	O[18O](g)       -13.30    -16.19   -2.89  O[18O]
-
-
-------------------
-End of simulation.
-------------------
-
--------------------------------------
-Reading input data for simulation 54.
--------------------------------------
-
-	USE solution 1	
-	USE solid_solution 1	
-	USE reaction 1	
-	SAVE solution 1	        
-	END	
------------------------------------------
-Beginning of batch-reaction calculations.
------------------------------------------
-
-Reaction step 1.
-
-Using solution 1.	Solution after simulation 53.
-Using solid solution assemblage 1.	With [14C]
-Using reaction 1.	
-
-Reaction 1.	
-
-	 5.000e-004 moles of the following reaction have been added:
-
-	                 Relative
-	Reactant            moles
-
-	CaCO2[18O](s)        0.00608
-	CaCO[18O]2(s)        0.00001
-	CaC[18O]3(s)         0.00000
-	Ca[13C]O2[18O](s)      0.00007
-	Ca[13C]O3(s)         0.01101
-	Ca[13C]O[18O]2(s)      0.00000
-	Ca[13C][18O]3(s)      0.00000
-	Calcite              0.98283
-
-	                 Relative
-	Element             moles
-	C                    0.98893
-	Ca                   1.00000
-	O                    2.99384
-	[13C]                0.01108
-	[18O]                0.00618
-
-----------------------------------User print-----------------------------------
-
-Calcite added:   2.3500e-002 
-
---------------------------------Solid solutions--------------------------------
-
-
-Solid solution                Component        Moles  Delta moles   Mole fract
-
-Calcite                                    5.00e-004
-                                Calcite    4.91e-004    4.91e-004    9.83e-001
-                          CaCO2[18O](s)    3.03e-006    3.03e-006    6.05e-003
-                          CaCO[18O]2(s)    6.21e-009    6.21e-009    1.24e-005
-                           CaC[18O]3(s)    4.25e-012    4.25e-012    8.50e-009
-                           Ca[13C]O3(s)    5.50e-006    5.50e-006    1.10e-002
-                      Ca[13C]O2[18O](s)    3.39e-008    3.39e-008    6.78e-005
-                      Ca[13C]O[18O]2(s)    6.96e-011    6.96e-011    1.39e-007
-                       Ca[13C][18O]3(s)    4.76e-014    4.76e-014    9.52e-011
-                           Ca[14C]O3(s)    1.09e-017    1.09e-017    2.17e-014
-                      Ca[14C]O2[18O](s)    6.69e-020    6.69e-020    1.34e-016
-                      Ca[14C]O[18O]2(s)    1.37e-022    1.37e-022    2.75e-019
-                       Ca[14C][18O]3(s)    9.40e-026    9.30e-026    1.88e-022
-
---------------------------------Isotope Ratios---------------------------------
-
-            Isotope Ratio	       Ratio	    Input Units
-
-     R(18O)              	1.99519e-003	        -4.9897  permil    
-     R(13C)              	1.11603e-002	        -1.7832  permil    
-     R(14C)              	2.19553e-014	         1.8671  pmc       
-     R(18O) H2O(l)       	1.99519e-003	        -4.9912  permil    
-     R(18O) OH-          	1.92123e-003	        -41.879  permil    
-     R(18O) H3O+         	2.04133e-003	         18.017  permil    
-     R(18O) O2(aq)       	1.99519e-003	        -4.9912  permil    
-     R(13C) CO2(aq)      	1.10804e-002	         -8.927  permil    
-     R(14C) CO2(aq)      	2.16420e-014	         1.8405  pmc       
-     R(18O) CO2(aq)      	2.07916e-003	         36.883  permil    
-     R(18O) HCO3-        	1.99519e-003	        -4.9912  permil    
-     R(13C) HCO3-        	1.11768e-002	       -0.30483  permil    
-     R(14C) HCO3-        	2.20202e-014	         1.8726  pmc       
-     R(18O) CO3-2        	1.99519e-003	        -4.9912  permil    
-     R(13C) CO3-2        	1.11608e-002	        -1.7395  permil    
-     R(14C) CO3-2        	2.19570e-014	         1.8673  pmc       
-     R(18O) Calcite      	2.05263e-003	         23.655  permil    
-     R(13C) Calcite      	1.11989e-002	         1.6752  permil    
-     R(14C) Calcite      	2.21075e-014	         1.8801  pmc       
-
---------------------------------Isotope Alphas---------------------------------
-
-                                                              1000ln(Alpha)
-                                                         ----------------------
-     Isotope Ratio                   Solution alpha      Solution        25.0 C
-
-Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
-Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
-Alpha 18O O2(aq)/H2O(l)                           1  -2.2586e-009             0
-Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1  -4.5519e-012             0
-Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
-Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1  -1.7326e-009             0
-Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
-Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
-Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
-Alpha 13C Calcite/CO2(aq)                    1.0107        10.641        10.641
-Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	C                5.840e-003  5.823e-003
-	Ca               2.451e-003  2.444e-003
-	[13C]            6.517e-005  6.498e-005
-	[14C]            1.282e-016  1.278e-016
-	[18O]            1.109e-001  1.106e-001
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   6.989      Charge balance
-                                       pe  =  11.154      Adjusted to redox equilibrium
-                        Activity of water  =   0.998
-                           Ionic strength  =  7.138e-003
-                       Mass of water (kg)  =  9.971e-001
-                 Total alkalinity (eq/kg)  =  4.902e-003
-                       Total CO2 (mol/kg)  =  5.840e-003
-                      Temperature (deg C)  =  25.00
-                  Electrical balance (eq)  = -3.102e-015
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  25
-                                  Total H  = 1.110126e+002
-                                  Total O  = 5.540996e+001
-
-----------------------------Distribution of species----------------------------
-
-                                               Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
-
-   H3O+           1.111e-007  1.027e-007    -6.954    -6.989    -0.034     (0)  
-   OH-            1.063e-007  9.713e-008    -6.973    -7.013    -0.039     (0)  
-   H2O            5.556e+001  9.980e-001     1.745    -0.001     0.000     18.07
-C(-4)        0.000e+000
-   CH4            0.000e+000  0.000e+000  -123.740  -123.740     0.001     (0)  
-C(4)         5.840e-003
-   HCO3-          4.703e-003  4.303e-003    -2.328    -2.366    -0.039     (0)  
-   CO2            9.958e-004  9.974e-004    -3.002    -3.001     0.001     (0)  
-   CaHCO3+        9.932e-005  9.111e-005    -4.003    -4.040    -0.037     (0)  
-   HC[18O]O2-     9.384e-006  8.585e-006    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-     9.384e-006  8.585e-006    -5.028    -5.066    -0.039     (0)  
-   HCO2[18O]-     9.384e-006  8.585e-006    -5.028    -5.066    -0.039     (0)  
-   CaCO3          5.460e-006  5.469e-006    -5.263    -5.262     0.001     (0)  
-   CO[18O]        4.141e-006  4.148e-006    -5.383    -5.382     0.001     (0)  
-   CO3-2          2.801e-006  1.962e-006    -5.553    -5.707    -0.155     (0)  
-   CaHCO2[18O]+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaCO2[18O]     3.268e-008  3.274e-008    -7.486    -7.485     0.001     (0)  
-   HC[18O]O[18O]-  1.872e-008  1.713e-008    -7.728    -7.766    -0.039     (0)  
-   HCO[18O]2-     1.872e-008  1.713e-008    -7.728    -7.766    -0.039     (0)  
-   HC[18O]2O-     1.872e-008  1.713e-008    -7.728    -7.766    -0.039     (0)  
-   CO2[18O]-2     1.677e-008  1.175e-008    -7.776    -7.930    -0.155     (0)  
-Ca           2.451e-003
-   Ca+2           2.345e-003  1.659e-003    -2.630    -2.780    -0.150     (0)  
-   CaHCO3+        9.932e-005  9.111e-005    -4.003    -4.040    -0.037     (0)  
-   CaCO3          5.460e-006  5.469e-006    -5.263    -5.262     0.001     (0)  
-   CaH[13C]O3+    1.110e-006  1.018e-006    -5.955    -5.992    -0.037     (0)  
-   CaHCO2[18O]+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   Ca[13C]O3      6.094e-008  6.104e-008    -7.215    -7.214     0.001     (0)  
-   CaCO2[18O]     3.268e-008  3.274e-008    -7.486    -7.485     0.001     (0)  
-H(0)         7.373e-040
-   H2             3.686e-040  3.693e-040   -39.433   -39.433     0.001     (0)  
-O(0)         6.104e-014
-   O2             3.040e-014  3.045e-014   -13.517   -13.516     0.001     (0)  
-   O[18O]         1.213e-016  1.215e-016   -15.916   -15.915     0.001     (0)  
-[13C](-4)    0.000e+000
-   [13C]H4        0.000e+000  0.000e+000  -125.696  -125.695     0.001     (0)  
-[13C](4)     6.517e-005
-   H[13C]O3-      5.257e-005  4.809e-005    -4.279    -4.318    -0.039     (0)  
-   [13C]O2        1.103e-005  1.105e-005    -4.957    -4.957     0.001     (0)  
-   CaH[13C]O3+    1.110e-006  1.018e-006    -5.955    -5.992    -0.037     (0)  
-   H[13C][18O]O2-  1.049e-007  9.596e-008    -6.979    -7.018    -0.039     (0)  
-   H[13C]O[18O]O-  1.049e-007  9.596e-008    -6.979    -7.018    -0.039     (0)  
-   H[13C]O2[18O]-  1.049e-007  9.596e-008    -6.979    -7.018    -0.039     (0)  
-   Ca[13C]O3      6.094e-008  6.104e-008    -7.215    -7.214     0.001     (0)  
-   [13C]O[18O]    4.588e-008  4.596e-008    -7.338    -7.338     0.001     (0)  
-   [13C]O3-2      3.126e-008  2.190e-008    -7.505    -7.660    -0.155     (0)  
-   CaH[13C][18O]O2+  2.215e-009  2.032e-009    -8.655    -8.692    -0.037     (0)  
-   CaH[13C]O2[18O]+  2.215e-009  2.032e-009    -8.655    -8.692    -0.037     (0)  
-   CaH[13C]O[18O]O+  2.215e-009  2.032e-009    -8.655    -8.692    -0.037     (0)  
-   Ca[13C]O2[18O]  3.648e-010  3.654e-010    -9.438    -9.437     0.001     (0)  
-   H[13C][18O]O[18O]-  2.093e-010  1.915e-010    -9.679    -9.718    -0.039     (0)  
-   H[13C][18O]2O-  2.093e-010  1.915e-010    -9.679    -9.718    -0.039     (0)  
-   H[13C]O[18O]2-  2.093e-010  1.915e-010    -9.679    -9.718    -0.039     (0)  
-   [13C]O2[18O]-2  1.871e-010  1.311e-010    -9.728    -9.882    -0.155     (0)  
-[14C](-4)    0.000e+000
-   [14C]H4        0.000e+000  0.000e+000  -137.405  -137.404     0.001     (0)  
-[14C](4)     1.282e-016
-   H[14C]O3-      1.036e-016  9.475e-017   -15.985   -16.023    -0.039     (0)  
-   [14C]O2        2.155e-017  2.159e-017   -16.667   -16.666     0.001     (0)  
-   CaH[14C]O3+    2.187e-018  2.006e-018   -17.660   -17.698    -0.037     (0)  
-   H[14C][18O]O2-  2.066e-019  1.891e-019   -18.685   -18.723    -0.039     (0)  
-   H[14C]O[18O]O-  2.066e-019  1.891e-019   -18.685   -18.723    -0.039     (0)  
-   H[14C]O2[18O]-  2.066e-019  1.891e-019   -18.685   -18.723    -0.039     (0)  
-   Ca[14C]O3      1.199e-019  1.201e-019   -18.921   -18.920     0.001     (0)  
-   [14C]O[18O]    8.962e-020  8.976e-020   -19.048   -19.047     0.001     (0)  
-   [14C]O3-2      6.150e-020  4.309e-020   -19.211   -19.366    -0.155     (0)  
-   CaH[14C]O2[18O]+  4.364e-021  4.003e-021   -20.360   -20.398    -0.037     (0)  
-   CaH[14C][18O]O2+  4.364e-021  4.003e-021   -20.360   -20.398    -0.037     (0)  
-   CaH[14C]O[18O]O+  4.364e-021  4.003e-021   -20.360   -20.398    -0.037     (0)  
-   Ca[14C]O2[18O]  7.176e-022  7.188e-022   -21.144   -21.143     0.001     (0)  
-   H[14C]O[18O]2-  4.123e-022  3.772e-022   -21.385   -21.423    -0.039     (0)  
-   H[14C][18O]2O-  4.123e-022  3.772e-022   -21.385   -21.423    -0.039     (0)  
-   H[14C][18O]O[18O]-  4.123e-022  3.772e-022   -21.385   -21.423    -0.039     (0)  
-   [14C]O2[18O]-2  3.681e-022  2.579e-022   -21.434   -21.589    -0.155     (0)  
-[18O](-2)    1.109e-001
-   H2[18O]        1.108e-001  1.991e-003    -0.955    -2.701    -1.746     (0)  
-   HCO2[18O]-     9.384e-006  8.585e-006    -5.028    -5.066    -0.039     (0)  
-   HC[18O]O2-     9.384e-006  8.585e-006    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-     9.384e-006  8.585e-006    -5.028    -5.066    -0.039     (0)  
-   CO[18O]        4.141e-006  4.148e-006    -5.383    -5.382     0.001     (0)  
-   CaHCO2[18O]+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-[18O](0)     1.216e-016
-   O[18O]         1.213e-016  1.215e-016   -15.916   -15.915     0.001     (0)  
-   [18O]2         1.210e-019  1.212e-019   -18.917   -18.916     0.001     (0)  
-
-------------------------------Saturation indices-------------------------------
-
-	Phase               SI   log IAP   log K(298 K,   1 atm)
-
-	[13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
-	[13C]H4(g)     -122.84   -125.70   -2.86  [13C]H4
-	[13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
-	[13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
-	[14C][18O]2(g)  -20.56    -22.07   -1.50  [14C][18O]2
-	[14C]H4(g)     -134.54   -137.40   -2.86  [14C]H4
-	[14C]O2(g)      -15.20    -16.67   -1.47  [14C]O2
-	[14C]O[18O](g)  -17.58    -19.37   -1.79  [14C]O[18O]
-	[18O]2(g)       -16.63    -18.92   -2.29  [18O]2
-	C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
-	Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
-	Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
-	Ca[13C]O3(s)     -1.96      6.24    8.20  Ca[13C]O3
-	Ca[13C]O[18O]2(s)  -6.86      0.84    7.69  Ca[13C]O[18O]2
-	Ca[14C][18O]3(s) -21.73    -13.57    8.15  Ca[14C][18O]3
-	Ca[14C]O2[18O](s) -15.87     -8.17    7.70  Ca[14C]O2[18O]
-	Ca[14C]O3(s)    -13.66     -5.47    8.19  Ca[14C]O3
-	Ca[14C]O[18O]2(s) -18.56    -10.87    7.69  Ca[14C]O[18O]2
-	CaC[18O]3(s)     -8.07      0.09    8.16  CaC[18O]3
-	CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
-	CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
-	Calcite          -0.01     -8.49   -8.48  CaCO3
-	CH4(g)         -120.88   -123.74   -2.86  CH4
-	CO2(g)           -1.53     -3.00   -1.47  CO2
-	CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-	H2(g)           -36.28    -39.43   -3.15  H2
-	H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
-	H2O(g)           -1.51     -0.00    1.51  H2O
-	O2(g)           -10.62    -13.52   -2.89  O2
-	O[18O](g)       -13.32    -16.22   -2.89  O[18O]
-
-
-------------------
-End of simulation.
-------------------
-
--------------------------------------
-Reading input data for simulation 55.
--------------------------------------
-
-	USE solution 1	
-	USE solid_solution 1	
-	USE reaction 1	
-	SAVE solution 1	        
-	END	
------------------------------------------
-Beginning of batch-reaction calculations.
------------------------------------------
-
-Reaction step 1.
-
-Using solution 1.	Solution after simulation 54.
-Using solid solution assemblage 1.	With [14C]
-Using reaction 1.	
-
-Reaction 1.	
-
-	 5.000e-004 moles of the following reaction have been added:
-
-	                 Relative
-	Reactant            moles
-
-	CaCO2[18O](s)        0.00608
-	CaCO[18O]2(s)        0.00001
-	CaC[18O]3(s)         0.00000
-	Ca[13C]O2[18O](s)      0.00007
-	Ca[13C]O3(s)         0.01101
-	Ca[13C]O[18O]2(s)      0.00000
-	Ca[13C][18O]3(s)      0.00000
-	Calcite              0.98283
-
-	                 Relative
-	Element             moles
-	C                    0.98893
-	Ca                   1.00000
-	O                    2.99384
-	[13C]                0.01108
-	[18O]                0.00618
-
-----------------------------------User print-----------------------------------
-
-Calcite added:   2.4000e-002 
-
---------------------------------Solid solutions--------------------------------
-
-
-Solid solution                Component        Moles  Delta moles   Mole fract
-
-Calcite                                    5.00e-004
-                                Calcite    4.91e-004    4.91e-004    9.83e-001
-                          CaCO2[18O](s)    3.03e-006    3.03e-006    6.05e-003
-                          CaCO[18O]2(s)    6.21e-009    6.21e-009    1.24e-005
-                           CaC[18O]3(s)    4.25e-012    4.25e-012    8.50e-009
-                           Ca[13C]O3(s)    5.50e-006    5.50e-006    1.10e-002
-                      Ca[13C]O2[18O](s)    3.39e-008    3.39e-008    6.78e-005
-                      Ca[13C]O[18O]2(s)    6.96e-011    6.96e-011    1.39e-007
-                       Ca[13C][18O]3(s)    4.76e-014    4.76e-014    9.52e-011
-                           Ca[14C]O3(s)    1.00e-017    1.00e-017    2.00e-014
-                      Ca[14C]O2[18O](s)    6.16e-020    6.16e-020    1.23e-016
-                      Ca[14C]O[18O]2(s)    1.27e-022    1.27e-022    2.53e-019
-                       Ca[14C][18O]3(s)    8.66e-026    8.56e-026    1.73e-022
-
---------------------------------Isotope Ratios---------------------------------
-
-            Isotope Ratio	       Ratio	    Input Units
-
-     R(18O)              	1.99519e-003	        -4.9896  permil    
-     R(13C)              	1.11606e-002	        -1.7522  permil    
-     R(14C)              	2.02258e-014	           1.72  pmc       
-     R(18O) H2O(l)       	1.99519e-003	        -4.9911  permil    
-     R(18O) OH-          	1.92123e-003	        -41.878  permil    
-     R(18O) H3O+         	2.04133e-003	         18.017  permil    
-     R(18O) O2(aq)       	1.99519e-003	        -4.9911  permil    
-     R(13C) CO2(aq)      	1.10807e-002	        -8.8962  permil    
-     R(14C) CO2(aq)      	1.99372e-014	         1.6955  pmc       
-     R(18O) CO2(aq)      	2.07916e-003	         36.883  permil    
-     R(18O) HCO3-        	1.99519e-003	        -4.9911  permil    
-     R(13C) HCO3-        	1.11771e-002	       -0.27374  permil    
-     R(14C) HCO3-        	2.02856e-014	         1.7251  pmc       
-     R(18O) CO3-2        	1.99519e-003	        -4.9911  permil    
-     R(13C) CO3-2        	1.11611e-002	        -1.7084  permil    
-     R(14C) CO3-2        	2.02274e-014	         1.7202  pmc       
-     R(18O) Calcite      	2.05263e-003	         23.655  permil    
-     R(13C) Calcite      	1.11993e-002	         1.7064  permil    
-     R(14C) Calcite      	2.03660e-014	          1.732  pmc       
-
---------------------------------Isotope Alphas---------------------------------
-
-                                                              1000ln(Alpha)
-                                                         ----------------------
-     Isotope Ratio                   Solution alpha      Solution        25.0 C
-
-Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
-Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
-Alpha 18O O2(aq)/H2O(l)                           1  -2.2555e-009             0
-Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1   -4.774e-012             0
-Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
-Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1  -1.7719e-009             0
-Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
-Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
-Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
-Alpha 13C Calcite/CO2(aq)                    1.0107        10.641        10.641
-Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	C                5.840e-003  5.823e-003
-	Ca               2.451e-003  2.444e-003
-	[13C]            6.518e-005  6.499e-005
-	[14C]            1.181e-016  1.178e-016
-	[18O]            1.109e-001  1.106e-001
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   6.989      Charge balance
-                                       pe  =  11.139      Adjusted to redox equilibrium
-                        Activity of water  =   0.998
-                           Ionic strength  =  7.138e-003
-                       Mass of water (kg)  =  9.971e-001
-                 Total alkalinity (eq/kg)  =  4.902e-003
-                       Total CO2 (mol/kg)  =  5.840e-003
-                      Temperature (deg C)  =  25.00
-                  Electrical balance (eq)  = -3.098e-015
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  20
-                                  Total H  = 1.110126e+002
-                                  Total O  = 5.540996e+001
-
-----------------------------Distribution of species----------------------------
-
-                                               Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
-
-   H3O+           1.111e-007  1.027e-007    -6.954    -6.989    -0.034     (0)  
-   OH-            1.063e-007  9.713e-008    -6.973    -7.013    -0.039     (0)  
-   H2O            5.556e+001  9.980e-001     1.745    -0.001     0.000     18.07
-C(-4)        0.000e+000
-   CH4            0.000e+000  0.000e+000  -123.623  -123.623     0.001     (0)  
-C(4)         5.840e-003
-   HCO3-          4.703e-003  4.303e-003    -2.328    -2.366    -0.039     (0)  
-   CO2            9.958e-004  9.974e-004    -3.002    -3.001     0.001     (0)  
-   CaHCO3+        9.932e-005  9.111e-005    -4.003    -4.040    -0.037     (0)  
-   HCO[18O]O-     9.384e-006  8.585e-006    -5.028    -5.066    -0.039     (0)  
-   HCO2[18O]-     9.384e-006  8.585e-006    -5.028    -5.066    -0.039     (0)  
-   HC[18O]O2-     9.384e-006  8.585e-006    -5.028    -5.066    -0.039     (0)  
-   CaCO3          5.460e-006  5.469e-006    -5.263    -5.262     0.001     (0)  
-   CO[18O]        4.141e-006  4.148e-006    -5.383    -5.382     0.001     (0)  
-   CO3-2          2.801e-006  1.962e-006    -5.553    -5.707    -0.155     (0)  
-   CaHCO2[18O]+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaCO2[18O]     3.268e-008  3.274e-008    -7.486    -7.485     0.001     (0)  
-   HC[18O]O[18O]-  1.872e-008  1.713e-008    -7.728    -7.766    -0.039     (0)  
-   HCO[18O]2-     1.872e-008  1.713e-008    -7.728    -7.766    -0.039     (0)  
-   HC[18O]2O-     1.872e-008  1.713e-008    -7.728    -7.766    -0.039     (0)  
-   CO2[18O]-2     1.677e-008  1.175e-008    -7.776    -7.930    -0.155     (0)  
-Ca           2.451e-003
-   Ca+2           2.345e-003  1.659e-003    -2.630    -2.780    -0.150     (0)  
-   CaHCO3+        9.932e-005  9.111e-005    -4.003    -4.040    -0.037     (0)  
-   CaCO3          5.460e-006  5.469e-006    -5.263    -5.262     0.001     (0)  
-   CaH[13C]O3+    1.110e-006  1.018e-006    -5.955    -5.992    -0.037     (0)  
-   CaHCO2[18O]+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   Ca[13C]O3      6.095e-008  6.105e-008    -7.215    -7.214     0.001     (0)  
-   CaCO2[18O]     3.268e-008  3.274e-008    -7.486    -7.485     0.001     (0)  
-H(0)         7.888e-040
-   H2             3.944e-040  3.950e-040   -39.404   -39.403     0.001     (0)  
-O(0)         5.333e-014
-   O2             2.656e-014  2.660e-014   -13.576   -13.575     0.001     (0)  
-   O[18O]         1.060e-016  1.062e-016   -15.975   -15.974     0.001     (0)  
-[13C](-4)    0.000e+000
-   [13C]H4        0.000e+000  0.000e+000  -125.579  -125.578     0.001     (0)  
-[13C](4)     6.518e-005
-   H[13C]O3-      5.257e-005  4.810e-005    -4.279    -4.318    -0.039     (0)  
-   [13C]O2        1.103e-005  1.105e-005    -4.957    -4.957     0.001     (0)  
-   CaH[13C]O3+    1.110e-006  1.018e-006    -5.955    -5.992    -0.037     (0)  
-   H[13C]O[18O]O-  1.049e-007  9.596e-008    -6.979    -7.018    -0.039     (0)  
-   H[13C]O2[18O]-  1.049e-007  9.596e-008    -6.979    -7.018    -0.039     (0)  
-   H[13C][18O]O2-  1.049e-007  9.596e-008    -6.979    -7.018    -0.039     (0)  
-   Ca[13C]O3      6.095e-008  6.105e-008    -7.215    -7.214     0.001     (0)  
-   [13C]O[18O]    4.588e-008  4.596e-008    -7.338    -7.338     0.001     (0)  
-   [13C]O3-2      3.126e-008  2.190e-008    -7.505    -7.660    -0.155     (0)  
-   CaH[13C]O2[18O]+  2.215e-009  2.032e-009    -8.655    -8.692    -0.037     (0)  
-   CaH[13C]O[18O]O+  2.215e-009  2.032e-009    -8.655    -8.692    -0.037     (0)  
-   CaH[13C][18O]O2+  2.215e-009  2.032e-009    -8.655    -8.692    -0.037     (0)  
-   Ca[13C]O2[18O]  3.648e-010  3.654e-010    -9.438    -9.437     0.001     (0)  
-   H[13C][18O]O[18O]-  2.093e-010  1.915e-010    -9.679    -9.718    -0.039     (0)  
-   H[13C][18O]2O-  2.093e-010  1.915e-010    -9.679    -9.718    -0.039     (0)  
-   H[13C]O[18O]2-  2.093e-010  1.915e-010    -9.679    -9.718    -0.039     (0)  
-   [13C]O2[18O]-2  1.871e-010  1.311e-010    -9.728    -9.882    -0.155     (0)  
-[14C](-4)    0.000e+000
-   [14C]H4        0.000e+000  0.000e+000  -137.324  -137.323     0.001     (0)  
-[14C](4)     1.181e-016
-   H[14C]O3-      9.541e-017  8.729e-017   -16.020   -16.059    -0.039     (0)  
-   [14C]O2        1.985e-017  1.989e-017   -16.702   -16.701     0.001     (0)  
-   CaH[14C]O3+    2.015e-018  1.848e-018   -17.696   -17.733    -0.037     (0)  
-   H[14C][18O]O2-  1.904e-019  1.742e-019   -18.720   -18.759    -0.039     (0)  
-   H[14C]O[18O]O-  1.904e-019  1.742e-019   -18.720   -18.759    -0.039     (0)  
-   H[14C]O2[18O]-  1.904e-019  1.742e-019   -18.720   -18.759    -0.039     (0)  
-   Ca[14C]O3      1.105e-019  1.106e-019   -18.957   -18.956     0.001     (0)  
-   [14C]O[18O]    8.256e-020  8.269e-020   -19.083   -19.083     0.001     (0)  
-   [14C]O3-2      5.666e-020  3.969e-020   -19.247   -19.401    -0.155     (0)  
-   CaH[14C]O2[18O]+  4.020e-021  3.688e-021   -20.396   -20.433    -0.037     (0)  
-   CaH[14C][18O]O2+  4.020e-021  3.688e-021   -20.396   -20.433    -0.037     (0)  
-   CaH[14C]O[18O]O+  4.020e-021  3.688e-021   -20.396   -20.433    -0.037     (0)  
-   Ca[14C]O2[18O]  6.611e-022  6.622e-022   -21.180   -21.179     0.001     (0)  
-   H[14C][18O]2O-  3.798e-022  3.475e-022   -21.420   -21.459    -0.039     (0)  
-   H[14C][18O]O[18O]-  3.798e-022  3.475e-022   -21.420   -21.459    -0.039     (0)  
-   H[14C]O[18O]2-  3.798e-022  3.475e-022   -21.420   -21.459    -0.039     (0)  
-   [14C]O2[18O]-2  3.391e-022  2.376e-022   -21.470   -21.624    -0.155     (0)  
-[18O](-2)    1.109e-001
-   H2[18O]        1.108e-001  1.991e-003    -0.955    -2.701    -1.746     (0)  
-   HCO2[18O]-     9.384e-006  8.585e-006    -5.028    -5.066    -0.039     (0)  
-   HC[18O]O2-     9.384e-006  8.585e-006    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-     9.384e-006  8.585e-006    -5.028    -5.066    -0.039     (0)  
-   CO[18O]        4.141e-006  4.148e-006    -5.383    -5.382     0.001     (0)  
-   CaHCO2[18O]+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-[18O](0)     1.062e-016
-   O[18O]         1.060e-016  1.062e-016   -15.975   -15.974     0.001     (0)  
-   [18O]2         1.057e-019  1.059e-019   -18.976   -18.975     0.001     (0)  
-
-------------------------------Saturation indices-------------------------------
-
-	Phase               SI   log IAP   log K(298 K,   1 atm)
-
-	[13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
-	[13C]H4(g)     -122.72   -125.58   -2.86  [13C]H4
-	[13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
-	[13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
-	[14C][18O]2(g)  -20.60    -22.10   -1.50  [14C][18O]2
-	[14C]H4(g)     -134.46   -137.32   -2.86  [14C]H4
-	[14C]O2(g)      -15.23    -16.70   -1.47  [14C]O2
-	[14C]O[18O](g)  -17.61    -19.40   -1.79  [14C]O[18O]
-	[18O]2(g)       -16.68    -18.98   -2.29  [18O]2
-	C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
-	Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
-	Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
-	Ca[13C]O3(s)     -1.96      6.24    8.20  Ca[13C]O3
-	Ca[13C]O[18O]2(s)  -6.86      0.84    7.69  Ca[13C]O[18O]2
-	Ca[14C][18O]3(s) -21.76    -13.61    8.15  Ca[14C][18O]3
-	Ca[14C]O2[18O](s) -15.91     -8.21    7.70  Ca[14C]O2[18O]
-	Ca[14C]O3(s)    -13.70     -5.51    8.19  Ca[14C]O3
-	Ca[14C]O[18O]2(s) -18.60    -10.91    7.69  Ca[14C]O[18O]2
-	CaC[18O]3(s)     -8.07      0.09    8.16  CaC[18O]3
-	CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
-	CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
-	Calcite          -0.01     -8.49   -8.48  CaCO3
-	CH4(g)         -120.76   -123.62   -2.86  CH4
-	CO2(g)           -1.53     -3.00   -1.47  CO2
-	CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-	H2(g)           -36.25    -39.40   -3.15  H2
-	H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
-	H2O(g)           -1.51     -0.00    1.51  H2O
-	O2(g)           -10.68    -13.58   -2.89  O2
-	O[18O](g)       -13.38    -16.28   -2.89  O[18O]
-
-
-------------------
-End of simulation.
-------------------
-
--------------------------------------
-Reading input data for simulation 56.
--------------------------------------
-
-	USE solution 1	
-	USE solid_solution 1	
-	USE reaction 1	
-	SAVE solution 1	        
-	END	
------------------------------------------
-Beginning of batch-reaction calculations.
------------------------------------------
-
-Reaction step 1.
-
-Using solution 1.	Solution after simulation 55.
-Using solid solution assemblage 1.	With [14C]
-Using reaction 1.	
-
-Reaction 1.	
-
-	 5.000e-004 moles of the following reaction have been added:
-
-	                 Relative
-	Reactant            moles
-
-	CaCO2[18O](s)        0.00608
-	CaCO[18O]2(s)        0.00001
-	CaC[18O]3(s)         0.00000
-	Ca[13C]O2[18O](s)      0.00007
-	Ca[13C]O3(s)         0.01101
-	Ca[13C]O[18O]2(s)      0.00000
-	Ca[13C][18O]3(s)      0.00000
-	Calcite              0.98283
-
-	                 Relative
-	Element             moles
-	C                    0.98893
-	Ca                   1.00000
-	O                    2.99384
-	[13C]                0.01108
-	[18O]                0.00618
-
-----------------------------------User print-----------------------------------
-
-Calcite added:   2.4500e-002 
-
---------------------------------Solid solutions--------------------------------
-
-
-Solid solution                Component        Moles  Delta moles   Mole fract
-
-Calcite                                    5.00e-004
-                                Calcite    4.91e-004    4.91e-004    9.83e-001
-                          CaCO2[18O](s)    3.03e-006    3.03e-006    6.05e-003
-                          CaCO[18O]2(s)    6.21e-009    6.21e-009    1.24e-005
-                           CaC[18O]3(s)    4.25e-012    4.25e-012    8.50e-009
-                           Ca[13C]O3(s)    5.50e-006    5.50e-006    1.10e-002
-                      Ca[13C]O2[18O](s)    3.39e-008    3.39e-008    6.78e-005
-                      Ca[13C]O[18O]2(s)    6.96e-011    6.96e-011    1.39e-007
-                       Ca[13C][18O]3(s)    4.76e-014    4.76e-014    9.52e-011
-                           Ca[14C]O3(s)    9.22e-018    9.22e-018    1.84e-014
-                      Ca[14C]O2[18O](s)    5.68e-020    5.68e-020    1.14e-016
-                      Ca[14C]O[18O]2(s)    1.17e-022    1.17e-022    2.33e-019
-                       Ca[14C][18O]3(s)    7.97e-026    7.87e-026    1.59e-022
-
---------------------------------Isotope Ratios---------------------------------
-
-            Isotope Ratio	       Ratio	    Input Units
-
-     R(18O)              	1.99520e-003	        -4.9894  permil    
-     R(13C)              	1.11609e-002	        -1.7236  permil    
-     R(14C)              	1.86326e-014	         1.5846  pmc       
-     R(18O) H2O(l)       	1.99519e-003	        -4.9909  permil    
-     R(18O) OH-          	1.92123e-003	        -41.878  permil    
-     R(18O) H3O+         	2.04133e-003	         18.017  permil    
-     R(18O) O2(aq)       	1.99519e-003	        -4.9909  permil    
-     R(13C) CO2(aq)      	1.10811e-002	        -8.8678  permil    
-     R(14C) CO2(aq)      	1.83667e-014	         1.5619  pmc       
-     R(18O) CO2(aq)      	2.07916e-003	         36.883  permil    
-     R(18O) HCO3-        	1.99519e-003	        -4.9909  permil    
-     R(13C) HCO3-        	1.11775e-002	        -0.2451  permil    
-     R(14C) HCO3-        	1.86876e-014	         1.5892  pmc       
-     R(18O) CO3-2        	1.99519e-003	        -4.9909  permil    
-     R(13C) CO3-2        	1.11614e-002	        -1.6798  permil    
-     R(14C) CO3-2        	1.86341e-014	         1.5847  pmc       
-     R(18O) Calcite      	2.05263e-003	         23.655  permil    
-     R(13C) Calcite      	1.11996e-002	         1.7351  permil    
-     R(14C) Calcite      	1.87617e-014	         1.5955  pmc       
-
---------------------------------Isotope Alphas---------------------------------
-
-                                                              1000ln(Alpha)
-                                                         ----------------------
-     Isotope Ratio                   Solution alpha      Solution        25.0 C
-
-Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
-Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
-Alpha 18O O2(aq)/H2O(l)                           1  -2.2516e-009             0
-Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1  -5.4401e-012             0
-Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
-Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1  -1.6463e-009             0
-Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
-Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
-Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
-Alpha 13C Calcite/CO2(aq)                    1.0107        10.641        10.641
-Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	C                5.840e-003  5.823e-003
-	Ca               2.451e-003  2.444e-003
-	[13C]            6.518e-005  6.499e-005
-	[14C]            1.088e-016  1.085e-016
-	[18O]            1.109e-001  1.106e-001
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   6.989      Charge balance
-                                       pe  =  11.139      Adjusted to redox equilibrium
-                        Activity of water  =   0.998
-                           Ionic strength  =  7.138e-003
-                       Mass of water (kg)  =  9.971e-001
-                 Total alkalinity (eq/kg)  =  4.902e-003
-                       Total CO2 (mol/kg)  =  5.840e-003
-                      Temperature (deg C)  =  25.00
-                  Electrical balance (eq)  = -2.542e-015
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  27
-                                  Total H  = 1.110126e+002
-                                  Total O  = 5.540996e+001
-
-----------------------------Distribution of species----------------------------
-
-                                               Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
-
-   H3O+           1.111e-007  1.027e-007    -6.954    -6.989    -0.034     (0)  
-   OH-            1.063e-007  9.713e-008    -6.973    -7.013    -0.039     (0)  
-   H2O            5.556e+001  9.980e-001     1.745    -0.001     0.000     18.07
-C(-4)        0.000e+000
-   CH4            0.000e+000  0.000e+000  -123.624  -123.623     0.001     (0)  
-C(4)         5.840e-003
-   HCO3-          4.703e-003  4.303e-003    -2.328    -2.366    -0.039     (0)  
-   CO2            9.958e-004  9.974e-004    -3.002    -3.001     0.001     (0)  
-   CaHCO3+        9.932e-005  9.111e-005    -4.003    -4.040    -0.037     (0)  
-   HCO2[18O]-     9.384e-006  8.585e-006    -5.028    -5.066    -0.039     (0)  
-   HC[18O]O2-     9.384e-006  8.585e-006    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-     9.384e-006  8.585e-006    -5.028    -5.066    -0.039     (0)  
-   CaCO3          5.460e-006  5.469e-006    -5.263    -5.262     0.001     (0)  
-   CO[18O]        4.141e-006  4.148e-006    -5.383    -5.382     0.001     (0)  
-   CO3-2          2.801e-006  1.962e-006    -5.553    -5.707    -0.155     (0)  
-   CaHCO2[18O]+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaCO2[18O]     3.268e-008  3.274e-008    -7.486    -7.485     0.001     (0)  
-   HC[18O]O[18O]-  1.872e-008  1.713e-008    -7.728    -7.766    -0.039     (0)  
-   HCO[18O]2-     1.872e-008  1.713e-008    -7.728    -7.766    -0.039     (0)  
-   HC[18O]2O-     1.872e-008  1.713e-008    -7.728    -7.766    -0.039     (0)  
-   CO2[18O]-2     1.677e-008  1.175e-008    -7.776    -7.930    -0.155     (0)  
-Ca           2.451e-003
-   Ca+2           2.345e-003  1.659e-003    -2.630    -2.780    -0.150     (0)  
-   CaHCO3+        9.932e-005  9.111e-005    -4.003    -4.040    -0.037     (0)  
-   CaCO3          5.460e-006  5.469e-006    -5.263    -5.262     0.001     (0)  
-   CaH[13C]O3+    1.110e-006  1.018e-006    -5.955    -5.992    -0.037     (0)  
-   CaHCO2[18O]+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   Ca[13C]O3      6.095e-008  6.105e-008    -7.215    -7.214     0.001     (0)  
-   CaCO2[18O]     3.268e-008  3.274e-008    -7.486    -7.485     0.001     (0)  
-H(0)         7.884e-040
-   H2             3.942e-040  3.949e-040   -39.404   -39.404     0.001     (0)  
-O(0)         5.338e-014
-   O2             2.659e-014  2.663e-014   -13.575   -13.575     0.001     (0)  
-   O[18O]         1.061e-016  1.063e-016   -15.974   -15.974     0.001     (0)  
-[13C](-4)    0.000e+000
-   [13C]H4        0.000e+000  0.000e+000  -125.579  -125.579     0.001     (0)  
-[13C](4)     6.518e-005
-   H[13C]O3-      5.257e-005  4.810e-005    -4.279    -4.318    -0.039     (0)  
-   [13C]O2        1.103e-005  1.105e-005    -4.957    -4.957     0.001     (0)  
-   CaH[13C]O3+    1.110e-006  1.018e-006    -5.955    -5.992    -0.037     (0)  
-   H[13C]O2[18O]-  1.049e-007  9.596e-008    -6.979    -7.018    -0.039     (0)  
-   H[13C][18O]O2-  1.049e-007  9.596e-008    -6.979    -7.018    -0.039     (0)  
-   H[13C]O[18O]O-  1.049e-007  9.596e-008    -6.979    -7.018    -0.039     (0)  
-   Ca[13C]O3      6.095e-008  6.105e-008    -7.215    -7.214     0.001     (0)  
-   [13C]O[18O]    4.588e-008  4.596e-008    -7.338    -7.338     0.001     (0)  
-   [13C]O3-2      3.126e-008  2.190e-008    -7.505    -7.660    -0.155     (0)  
-   CaH[13C]O[18O]O+  2.215e-009  2.032e-009    -8.655    -8.692    -0.037     (0)  
-   CaH[13C][18O]O2+  2.215e-009  2.032e-009    -8.655    -8.692    -0.037     (0)  
-   CaH[13C]O2[18O]+  2.215e-009  2.032e-009    -8.655    -8.692    -0.037     (0)  
-   Ca[13C]O2[18O]  3.648e-010  3.654e-010    -9.438    -9.437     0.001     (0)  
-   H[13C][18O]O[18O]-  2.093e-010  1.915e-010    -9.679    -9.718    -0.039     (0)  
-   H[13C][18O]2O-  2.093e-010  1.915e-010    -9.679    -9.718    -0.039     (0)  
-   H[13C]O[18O]2-  2.093e-010  1.915e-010    -9.679    -9.718    -0.039     (0)  
-   [13C]O2[18O]-2  1.871e-010  1.311e-010    -9.728    -9.882    -0.155     (0)  
-[14C](-4)    0.000e+000
-   [14C]H4        0.000e+000  0.000e+000  -137.360  -137.359     0.001     (0)  
-[14C](4)     1.088e-016
-   H[14C]O3-      8.790e-017  8.041e-017   -16.056   -16.095    -0.039     (0)  
-   [14C]O2        1.829e-017  1.832e-017   -16.738   -16.737     0.001     (0)  
-   CaH[14C]O3+    1.856e-018  1.703e-018   -17.731   -17.769    -0.037     (0)  
-   H[14C][18O]O2-  1.754e-019  1.604e-019   -18.756   -18.795    -0.039     (0)  
-   H[14C]O[18O]O-  1.754e-019  1.604e-019   -18.756   -18.795    -0.039     (0)  
-   H[14C]O2[18O]-  1.754e-019  1.604e-019   -18.756   -18.795    -0.039     (0)  
-   Ca[14C]O3      1.018e-019  1.019e-019   -18.992   -18.992     0.001     (0)  
-   [14C]O[18O]    7.605e-020  7.618e-020   -19.119   -19.118     0.001     (0)  
-   [14C]O3-2      5.220e-020  3.657e-020   -19.282   -19.437    -0.155     (0)  
-   CaH[14C]O2[18O]+  3.703e-021  3.397e-021   -20.431   -20.469    -0.037     (0)  
-   CaH[14C][18O]O2+  3.703e-021  3.397e-021   -20.431   -20.469    -0.037     (0)  
-   CaH[14C]O[18O]O+  3.703e-021  3.397e-021   -20.431   -20.469    -0.037     (0)  
-   Ca[14C]O2[18O]  6.090e-022  6.100e-022   -21.215   -21.215     0.001     (0)  
-   H[14C][18O]O[18O]-  3.499e-022  3.201e-022   -21.456   -21.495    -0.039     (0)  
-   H[14C]O[18O]2-  3.499e-022  3.201e-022   -21.456   -21.495    -0.039     (0)  
-   H[14C][18O]2O-  3.499e-022  3.201e-022   -21.456   -21.495    -0.039     (0)  
-   [14C]O2[18O]-2  3.124e-022  2.189e-022   -21.505   -21.660    -0.155     (0)  
-[18O](-2)    1.109e-001
-   H2[18O]        1.108e-001  1.991e-003    -0.955    -2.701    -1.746     (0)  
-   HCO2[18O]-     9.384e-006  8.585e-006    -5.028    -5.066    -0.039     (0)  
-   HC[18O]O2-     9.384e-006  8.585e-006    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-     9.384e-006  8.585e-006    -5.028    -5.066    -0.039     (0)  
-   CO[18O]        4.141e-006  4.148e-006    -5.383    -5.382     0.001     (0)  
-   CaHCO2[18O]+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-[18O](0)     1.063e-016
-   O[18O]         1.061e-016  1.063e-016   -15.974   -15.974     0.001     (0)  
-   [18O]2         1.058e-019  1.060e-019   -18.975   -18.975     0.001     (0)  
-
-------------------------------Saturation indices-------------------------------
-
-	Phase               SI   log IAP   log K(298 K,   1 atm)
-
-	[13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
-	[13C]H4(g)     -122.72   -125.58   -2.86  [13C]H4
-	[13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
-	[13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
-	[14C][18O]2(g)  -20.63    -22.14   -1.50  [14C][18O]2
-	[14C]H4(g)     -134.50   -137.36   -2.86  [14C]H4
-	[14C]O2(g)      -15.27    -16.74   -1.47  [14C]O2
-	[14C]O[18O](g)  -17.65    -19.44   -1.79  [14C]O[18O]
-	[18O]2(g)       -16.68    -18.97   -2.29  [18O]2
-	C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
-	Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
-	Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
-	Ca[13C]O3(s)     -1.96      6.24    8.20  Ca[13C]O3
-	Ca[13C]O[18O]2(s)  -6.86      0.84    7.69  Ca[13C]O[18O]2
-	Ca[14C][18O]3(s) -21.80    -13.64    8.15  Ca[14C][18O]3
-	Ca[14C]O2[18O](s) -15.94     -8.24    7.70  Ca[14C]O2[18O]
-	Ca[14C]O3(s)    -13.73     -5.54    8.19  Ca[14C]O3
-	Ca[14C]O[18O]2(s) -18.63    -10.94    7.69  Ca[14C]O[18O]2
-	CaC[18O]3(s)     -8.07      0.09    8.16  CaC[18O]3
-	CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
-	CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
-	Calcite          -0.01     -8.49   -8.48  CaCO3
-	CH4(g)         -120.76   -123.62   -2.86  CH4
-	CO2(g)           -1.53     -3.00   -1.47  CO2
-	CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-	H2(g)           -36.25    -39.40   -3.15  H2
-	H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
-	H2O(g)           -1.51     -0.00    1.51  H2O
-	O2(g)           -10.68    -13.57   -2.89  O2
-	O[18O](g)       -13.38    -16.27   -2.89  O[18O]
-
-
-------------------
-End of simulation.
-------------------
-
--------------------------------------
-Reading input data for simulation 57.
--------------------------------------
-
-	USE solution 1	
-	USE solid_solution 1	
-	USE reaction 1	
-	SAVE solution 1	        
-	END	
------------------------------------------
-Beginning of batch-reaction calculations.
------------------------------------------
-
-Reaction step 1.
-
-Using solution 1.	Solution after simulation 56.
-Using solid solution assemblage 1.	With [14C]
-Using reaction 1.	
-
-Reaction 1.	
-
-	 5.000e-004 moles of the following reaction have been added:
-
-	                 Relative
-	Reactant            moles
-
-	CaCO2[18O](s)        0.00608
-	CaCO[18O]2(s)        0.00001
-	CaC[18O]3(s)         0.00000
-	Ca[13C]O2[18O](s)      0.00007
-	Ca[13C]O3(s)         0.01101
-	Ca[13C]O[18O]2(s)      0.00000
-	Ca[13C][18O]3(s)      0.00000
-	Calcite              0.98283
-
-	                 Relative
-	Element             moles
-	C                    0.98893
-	Ca                   1.00000
-	O                    2.99384
-	[13C]                0.01108
-	[18O]                0.00618
-
-----------------------------------User print-----------------------------------
-
-Calcite added:   2.5000e-002 
-
---------------------------------Solid solutions--------------------------------
-
-
-Solid solution                Component        Moles  Delta moles   Mole fract
-
-Calcite                                    5.00e-004
-                                Calcite    4.91e-004    4.91e-004    9.83e-001
-                          CaCO2[18O](s)    3.03e-006    3.03e-006    6.05e-003
-                          CaCO[18O]2(s)    6.21e-009    6.21e-009    1.24e-005
-                           CaC[18O]3(s)    4.25e-012    4.25e-012    8.50e-009
-                           Ca[13C]O3(s)    5.50e-006    5.50e-006    1.10e-002
-                      Ca[13C]O2[18O](s)    3.39e-008    3.39e-008    6.78e-005
-                      Ca[13C]O[18O]2(s)    6.96e-011    6.96e-011    1.39e-007
-                       Ca[13C][18O]3(s)    4.76e-014    4.76e-014    9.52e-011
-                           Ca[14C]O3(s)    8.49e-018    8.49e-018    1.70e-014
-                      Ca[14C]O2[18O](s)    5.23e-020    5.23e-020    1.05e-016
-                      Ca[14C]O[18O]2(s)    1.07e-022    1.07e-022    2.15e-019
-                       Ca[14C][18O]3(s)    7.35e-026    7.25e-026    1.47e-022
-
---------------------------------Isotope Ratios---------------------------------
-
-            Isotope Ratio	       Ratio	    Input Units
-
-     R(18O)              	1.99520e-003	        -4.9893  permil    
-     R(13C)              	1.11612e-002	        -1.6972  permil    
-     R(14C)              	1.71649e-014	         1.4597  pmc       
-     R(18O) H2O(l)       	1.99519e-003	        -4.9908  permil    
-     R(18O) OH-          	1.92123e-003	        -41.878  permil    
-     R(18O) H3O+         	2.04133e-003	         18.017  permil    
-     R(18O) O2(aq)       	1.99519e-003	        -4.9908  permil    
-     R(13C) CO2(aq)      	1.10813e-002	        -8.8417  permil    
-     R(14C) CO2(aq)      	1.69199e-014	         1.4389  pmc       
-     R(18O) CO2(aq)      	2.07916e-003	         36.883  permil    
-     R(18O) HCO3-        	1.99519e-003	        -4.9908  permil    
-     R(13C) HCO3-        	1.11778e-002	        -0.2187  permil    
-     R(14C) HCO3-        	1.72156e-014	         1.4641  pmc       
-     R(18O) CO3-2        	1.99519e-003	        -4.9908  permil    
-     R(13C) CO3-2        	1.11617e-002	        -1.6535  permil    
-     R(14C) CO3-2        	1.71662e-014	         1.4599  pmc       
-     R(18O) Calcite      	2.05263e-003	         23.656  permil    
-     R(13C) Calcite      	1.11999e-002	         1.7615  permil    
-     R(14C) Calcite      	1.72838e-014	         1.4699  pmc       
-
---------------------------------Isotope Alphas---------------------------------
-
-                                                              1000ln(Alpha)
-                                                         ----------------------
-     Isotope Ratio                   Solution alpha      Solution        25.0 C
-
-Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
-Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
-Alpha 18O O2(aq)/H2O(l)                           1  -2.2558e-009             0
-Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1  -5.6621e-012             0
-Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
-Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1  -1.5835e-009             0
-Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
-Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
-Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
-Alpha 13C Calcite/CO2(aq)                    1.0107        10.641        10.641
-Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	C                5.840e-003  5.823e-003
-	Ca               2.451e-003  2.444e-003
-	[13C]            6.518e-005  6.499e-005
-	[14C]            1.002e-016  9.995e-017
-	[18O]            1.109e-001  1.106e-001
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   6.989      Charge balance
-                                       pe  =  11.088      Adjusted to redox equilibrium
-                        Activity of water  =   0.998
-                           Ionic strength  =  7.138e-003
-                       Mass of water (kg)  =  9.971e-001
-                 Total alkalinity (eq/kg)  =  4.902e-003
-                       Total CO2 (mol/kg)  =  5.840e-003
-                      Temperature (deg C)  =  25.00
-                  Electrical balance (eq)  = -2.542e-015
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  32
-                                  Total H  = 1.110126e+002
-                                  Total O  = 5.540996e+001
-
-----------------------------Distribution of species----------------------------
-
-                                               Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
-
-   H3O+           1.111e-007  1.027e-007    -6.954    -6.989    -0.034     (0)  
-   OH-            1.063e-007  9.713e-008    -6.973    -7.013    -0.039     (0)  
-   H2O            5.556e+001  9.980e-001     1.745    -0.001     0.000     18.07
-C(-4)        0.000e+000
-   CH4            0.000e+000  0.000e+000  -123.217  -123.217     0.001     (0)  
-C(4)         5.840e-003
-   HCO3-          4.703e-003  4.303e-003    -2.328    -2.366    -0.039     (0)  
-   CO2            9.958e-004  9.974e-004    -3.002    -3.001     0.001     (0)  
-   CaHCO3+        9.932e-005  9.111e-005    -4.003    -4.040    -0.037     (0)  
-   HC[18O]O2-     9.384e-006  8.585e-006    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-     9.384e-006  8.585e-006    -5.028    -5.066    -0.039     (0)  
-   HCO2[18O]-     9.384e-006  8.585e-006    -5.028    -5.066    -0.039     (0)  
-   CaCO3          5.460e-006  5.469e-006    -5.263    -5.262     0.001     (0)  
-   CO[18O]        4.141e-006  4.148e-006    -5.383    -5.382     0.001     (0)  
-   CO3-2          2.801e-006  1.962e-006    -5.553    -5.707    -0.155     (0)  
-   CaHCO2[18O]+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaCO2[18O]     3.268e-008  3.274e-008    -7.486    -7.485     0.001     (0)  
-   HC[18O]O[18O]-  1.872e-008  1.713e-008    -7.728    -7.766    -0.039     (0)  
-   HCO[18O]2-     1.872e-008  1.713e-008    -7.728    -7.766    -0.039     (0)  
-   HC[18O]2O-     1.872e-008  1.713e-008    -7.728    -7.766    -0.039     (0)  
-   CO2[18O]-2     1.677e-008  1.175e-008    -7.776    -7.930    -0.155     (0)  
-Ca           2.451e-003
-   Ca+2           2.345e-003  1.659e-003    -2.630    -2.780    -0.150     (0)  
-   CaHCO3+        9.932e-005  9.111e-005    -4.003    -4.040    -0.037     (0)  
-   CaCO3          5.460e-006  5.469e-006    -5.263    -5.262     0.001     (0)  
-   CaH[13C]O3+    1.110e-006  1.018e-006    -5.955    -5.992    -0.037     (0)  
-   CaHCO2[18O]+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   Ca[13C]O3      6.095e-008  6.105e-008    -7.215    -7.214     0.001     (0)  
-   CaCO2[18O]     3.268e-008  3.274e-008    -7.486    -7.485     0.001     (0)  
-H(0)         9.964e-040
-   H2             4.982e-040  4.990e-040   -39.303   -39.302     0.001     (0)  
-O(0)         3.342e-014
-   O2             1.665e-014  1.667e-014   -13.779   -13.778     0.001     (0)  
-   O[18O]         6.642e-017  6.653e-017   -16.178   -16.177     0.001     (0)  
-[13C](-4)    0.000e+000
-   [13C]H4        0.000e+000  0.000e+000  -125.173  -125.172     0.001     (0)  
-[13C](4)     6.518e-005
-   H[13C]O3-      5.257e-005  4.810e-005    -4.279    -4.318    -0.039     (0)  
-   [13C]O2        1.103e-005  1.105e-005    -4.957    -4.957     0.001     (0)  
-   CaH[13C]O3+    1.110e-006  1.018e-006    -5.955    -5.992    -0.037     (0)  
-   H[13C][18O]O2-  1.049e-007  9.597e-008    -6.979    -7.018    -0.039     (0)  
-   H[13C]O[18O]O-  1.049e-007  9.597e-008    -6.979    -7.018    -0.039     (0)  
-   H[13C]O2[18O]-  1.049e-007  9.597e-008    -6.979    -7.018    -0.039     (0)  
-   Ca[13C]O3      6.095e-008  6.105e-008    -7.215    -7.214     0.001     (0)  
-   [13C]O[18O]    4.589e-008  4.596e-008    -7.338    -7.338     0.001     (0)  
-   [13C]O3-2      3.127e-008  2.190e-008    -7.505    -7.659    -0.155     (0)  
-   CaH[13C][18O]O2+  2.215e-009  2.032e-009    -8.655    -8.692    -0.037     (0)  
-   CaH[13C]O2[18O]+  2.215e-009  2.032e-009    -8.655    -8.692    -0.037     (0)  
-   CaH[13C]O[18O]O+  2.215e-009  2.032e-009    -8.655    -8.692    -0.037     (0)  
-   Ca[13C]O2[18O]  3.648e-010  3.654e-010    -9.438    -9.437     0.001     (0)  
-   H[13C][18O]O[18O]-  2.093e-010  1.915e-010    -9.679    -9.718    -0.039     (0)  
-   H[13C][18O]2O-  2.093e-010  1.915e-010    -9.679    -9.718    -0.039     (0)  
-   H[13C]O[18O]2-  2.093e-010  1.915e-010    -9.679    -9.718    -0.039     (0)  
-   [13C]O2[18O]-2  1.871e-010  1.311e-010    -9.728    -9.882    -0.155     (0)  
-[14C](-4)    0.000e+000
-   [14C]H4        0.000e+000  0.000e+000  -136.989  -136.988     0.001     (0)  
-[14C](4)     1.002e-016
-   H[14C]O3-      8.097e-017  7.408e-017   -16.092   -16.130    -0.039     (0)  
-   [14C]O2        1.685e-017  1.688e-017   -16.773   -16.773     0.001     (0)  
-   CaH[14C]O3+    1.710e-018  1.569e-018   -17.767   -17.805    -0.037     (0)  
-   H[14C][18O]O2-  1.616e-019  1.478e-019   -18.792   -18.830    -0.039     (0)  
-   H[14C]O[18O]O-  1.616e-019  1.478e-019   -18.792   -18.830    -0.039     (0)  
-   H[14C]O2[18O]-  1.616e-019  1.478e-019   -18.792   -18.830    -0.039     (0)  
-   Ca[14C]O3      9.374e-020  9.389e-020   -19.028   -19.027     0.001     (0)  
-   [14C]O[18O]    7.006e-020  7.018e-020   -19.155   -19.154     0.001     (0)  
-   [14C]O3-2      4.808e-020  3.369e-020   -19.318   -19.473    -0.155     (0)  
-   CaH[14C]O2[18O]+  3.412e-021  3.129e-021   -20.467   -20.505    -0.037     (0)  
-   CaH[14C][18O]O2+  3.412e-021  3.129e-021   -20.467   -20.505    -0.037     (0)  
-   CaH[14C]O[18O]O+  3.412e-021  3.129e-021   -20.467   -20.505    -0.037     (0)  
-   Ca[14C]O2[18O]  5.611e-022  5.620e-022   -21.251   -21.250     0.001     (0)  
-   H[14C]O[18O]2-  3.223e-022  2.949e-022   -21.492   -21.530    -0.039     (0)  
-   H[14C][18O]2O-  3.223e-022  2.949e-022   -21.492   -21.530    -0.039     (0)  
-   H[14C][18O]O[18O]-  3.223e-022  2.949e-022   -21.492   -21.530    -0.039     (0)  
-   [14C]O2[18O]-2  2.878e-022  2.016e-022   -21.541   -21.695    -0.155     (0)  
-[18O](-2)    1.109e-001
-   H2[18O]        1.108e-001  1.991e-003    -0.955    -2.701    -1.746     (0)  
-   HCO2[18O]-     9.384e-006  8.585e-006    -5.028    -5.066    -0.039     (0)  
-   HC[18O]O2-     9.384e-006  8.585e-006    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-     9.384e-006  8.585e-006    -5.028    -5.066    -0.039     (0)  
-   CO[18O]        4.141e-006  4.148e-006    -5.383    -5.382     0.001     (0)  
-   CaHCO2[18O]+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-[18O](0)     6.656e-017
-   O[18O]         6.642e-017  6.653e-017   -16.178   -16.177     0.001     (0)  
-   [18O]2         6.626e-020  6.637e-020   -19.179   -19.178     0.001     (0)  
-
-------------------------------Saturation indices-------------------------------
-
-	Phase               SI   log IAP   log K(298 K,   1 atm)
-
-	[13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
-	[13C]H4(g)     -122.31   -125.17   -2.86  [13C]H4
-	[13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
-	[13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
-	[14C][18O]2(g)  -20.67    -22.17   -1.50  [14C][18O]2
-	[14C]H4(g)     -134.13   -136.99   -2.86  [14C]H4
-	[14C]O2(g)      -15.30    -16.77   -1.47  [14C]O2
-	[14C]O[18O](g)  -17.69    -19.47   -1.79  [14C]O[18O]
-	[18O]2(g)       -16.89    -19.18   -2.29  [18O]2
-	C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
-	Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
-	Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
-	Ca[13C]O3(s)     -1.96      6.24    8.20  Ca[13C]O3
-	Ca[13C]O[18O]2(s)  -6.86      0.84    7.69  Ca[13C]O[18O]2
-	Ca[14C][18O]3(s) -21.83    -13.68    8.15  Ca[14C][18O]3
-	Ca[14C]O2[18O](s) -15.98     -8.28    7.70  Ca[14C]O2[18O]
-	Ca[14C]O3(s)    -13.77     -5.58    8.19  Ca[14C]O3
-	Ca[14C]O[18O]2(s) -18.67    -10.98    7.69  Ca[14C]O[18O]2
-	CaC[18O]3(s)     -8.07      0.09    8.16  CaC[18O]3
-	CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
-	CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
-	Calcite          -0.01     -8.49   -8.48  CaCO3
-	CH4(g)         -120.36   -123.22   -2.86  CH4
-	CO2(g)           -1.53     -3.00   -1.47  CO2
-	CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-	H2(g)           -36.15    -39.30   -3.15  H2
-	H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
-	H2O(g)           -1.51     -0.00    1.51  H2O
-	O2(g)           -10.89    -13.78   -2.89  O2
-	O[18O](g)       -13.59    -16.48   -2.89  O[18O]
-
-
-------------------
-End of simulation.
-------------------
-
--------------------------------------
-Reading input data for simulation 58.
--------------------------------------
-
-	USE solution 1	
-	USE solid_solution 1	
-	USE reaction 1	
-	SAVE solution 1	        
-	END	
------------------------------------------
-Beginning of batch-reaction calculations.
------------------------------------------
-
-Reaction step 1.
-
-Using solution 1.	Solution after simulation 57.
-Using solid solution assemblage 1.	With [14C]
-Using reaction 1.	
-
-Reaction 1.	
-
-	 5.000e-004 moles of the following reaction have been added:
-
-	                 Relative
-	Reactant            moles
-
-	CaCO2[18O](s)        0.00608
-	CaCO[18O]2(s)        0.00001
-	CaC[18O]3(s)         0.00000
-	Ca[13C]O2[18O](s)      0.00007
-	Ca[13C]O3(s)         0.01101
-	Ca[13C]O[18O]2(s)      0.00000
-	Ca[13C][18O]3(s)      0.00000
-	Calcite              0.98283
-
-	                 Relative
-	Element             moles
-	C                    0.98893
-	Ca                   1.00000
-	O                    2.99384
-	[13C]                0.01108
-	[18O]                0.00618
-
-----------------------------------User print-----------------------------------
-
-Calcite added:   2.5500e-002 
-
---------------------------------Solid solutions--------------------------------
-
-
-Solid solution                Component        Moles  Delta moles   Mole fract
-
-Calcite                                    5.00e-004
-                                Calcite    4.91e-004    4.91e-004    9.83e-001
-                          CaCO2[18O](s)    3.03e-006    3.03e-006    6.05e-003
-                          CaCO[18O]2(s)    6.21e-009    6.21e-009    1.24e-005
-                           CaC[18O]3(s)    4.25e-012    4.25e-012    8.50e-009
-                           Ca[13C]O3(s)    5.50e-006    5.50e-006    1.10e-002
-                      Ca[13C]O2[18O](s)    3.39e-008    3.39e-008    6.78e-005
-                      Ca[13C]O[18O]2(s)    6.96e-011    6.96e-011    1.39e-007
-                       Ca[13C][18O]3(s)    4.76e-014    4.76e-014    9.52e-011
-                           Ca[14C]O3(s)    7.82e-018    7.82e-018    1.56e-014
-                      Ca[14C]O2[18O](s)    4.82e-020    4.82e-020    9.64e-017
-                      Ca[14C]O[18O]2(s)    9.89e-023    9.89e-023    1.98e-019
-                       Ca[14C][18O]3(s)    6.77e-026    6.67e-026    1.35e-022
-
---------------------------------Isotope Ratios---------------------------------
-
-            Isotope Ratio	       Ratio	    Input Units
-
-     R(18O)              	1.99520e-003	        -4.9891  permil    
-     R(13C)              	1.11615e-002	        -1.6729  permil    
-     R(14C)              	1.58128e-014	         1.3448  pmc       
-     R(18O) H2O(l)       	1.99519e-003	        -4.9907  permil    
-     R(18O) OH-          	1.92123e-003	        -41.878  permil    
-     R(18O) H3O+         	2.04133e-003	         18.017  permil    
-     R(18O) O2(aq)       	1.99519e-003	        -4.9907  permil    
-     R(13C) CO2(aq)      	1.10816e-002	        -8.8175  permil    
-     R(14C) CO2(aq)      	1.55871e-014	         1.3256  pmc       
-     R(18O) CO2(aq)      	2.07916e-003	         36.883  permil    
-     R(18O) HCO3-        	1.99519e-003	        -4.9907  permil    
-     R(13C) HCO3-        	1.11780e-002	       -0.19438  permil    
-     R(14C) HCO3-        	1.58595e-014	         1.3487  pmc       
-     R(18O) CO3-2        	1.99519e-003	        -4.9907  permil    
-     R(13C) CO3-2        	1.11620e-002	        -1.6292  permil    
-     R(14C) CO3-2        	1.58140e-014	         1.3449  pmc       
-     R(18O) Calcite      	2.05263e-003	         23.656  permil    
-     R(13C) Calcite      	1.12002e-002	         1.7859  permil    
-     R(14C) Calcite      	1.59224e-014	         1.3541  pmc       
-
---------------------------------Isotope Alphas---------------------------------
-
-                                                              1000ln(Alpha)
-                                                         ----------------------
-     Isotope Ratio                   Solution alpha      Solution        25.0 C
-
-Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
-Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
-Alpha 18O O2(aq)/H2O(l)                           1  -2.2575e-009             0
-Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1  -3.2196e-012             0
-Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
-Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1  -1.8472e-009             0
-Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
-Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
-Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
-Alpha 13C Calcite/CO2(aq)                    1.0107        10.641        10.641
-Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	C                5.840e-003  5.823e-003
-	Ca               2.451e-003  2.444e-003
-	[13C]            6.518e-005  6.499e-005
-	[14C]            9.234e-017  9.207e-017
-	[18O]            1.109e-001  1.106e-001
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   6.989      Charge balance
-                                       pe  =  11.089      Adjusted to redox equilibrium
-                        Activity of water  =   0.998
-                           Ionic strength  =  7.138e-003
-                       Mass of water (kg)  =  9.971e-001
-                 Total alkalinity (eq/kg)  =  4.902e-003
-                       Total CO2 (mol/kg)  =  5.840e-003
-                      Temperature (deg C)  =  25.00
-                  Electrical balance (eq)  = -2.537e-015
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  27
-                                  Total H  = 1.110126e+002
-                                  Total O  = 5.540996e+001
-
-----------------------------Distribution of species----------------------------
-
-                                               Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
-
-   H3O+           1.111e-007  1.027e-007    -6.954    -6.989    -0.034     (0)  
-   OH-            1.063e-007  9.713e-008    -6.973    -7.013    -0.039     (0)  
-   H2O            5.556e+001  9.980e-001     1.745    -0.001     0.000     18.07
-C(-4)        0.000e+000
-   CH4            0.000e+000  0.000e+000  -123.222  -123.222     0.001     (0)  
-C(4)         5.840e-003
-   HCO3-          4.703e-003  4.303e-003    -2.328    -2.366    -0.039     (0)  
-   CO2            9.958e-004  9.974e-004    -3.002    -3.001     0.001     (0)  
-   CaHCO3+        9.932e-005  9.111e-005    -4.003    -4.040    -0.037     (0)  
-   HCO[18O]O-     9.384e-006  8.585e-006    -5.028    -5.066    -0.039     (0)  
-   HCO2[18O]-     9.384e-006  8.585e-006    -5.028    -5.066    -0.039     (0)  
-   HC[18O]O2-     9.384e-006  8.585e-006    -5.028    -5.066    -0.039     (0)  
-   CaCO3          5.460e-006  5.469e-006    -5.263    -5.262     0.001     (0)  
-   CO[18O]        4.141e-006  4.148e-006    -5.383    -5.382     0.001     (0)  
-   CO3-2          2.801e-006  1.962e-006    -5.553    -5.707    -0.155     (0)  
-   CaHCO2[18O]+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaCO2[18O]     3.268e-008  3.274e-008    -7.486    -7.485     0.001     (0)  
-   HC[18O]O[18O]-  1.872e-008  1.713e-008    -7.728    -7.766    -0.039     (0)  
-   HCO[18O]2-     1.872e-008  1.713e-008    -7.728    -7.766    -0.039     (0)  
-   HC[18O]2O-     1.872e-008  1.713e-008    -7.728    -7.766    -0.039     (0)  
-   CO2[18O]-2     1.677e-008  1.175e-008    -7.776    -7.930    -0.155     (0)  
-Ca           2.451e-003
-   Ca+2           2.345e-003  1.659e-003    -2.630    -2.780    -0.150     (0)  
-   CaHCO3+        9.932e-005  9.111e-005    -4.003    -4.040    -0.037     (0)  
-   CaCO3          5.460e-006  5.469e-006    -5.263    -5.262     0.001     (0)  
-   CaH[13C]O3+    1.110e-006  1.018e-006    -5.955    -5.992    -0.037     (0)  
-   CaHCO2[18O]+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   Ca[13C]O3      6.095e-008  6.105e-008    -7.215    -7.214     0.001     (0)  
-   CaCO2[18O]     3.268e-008  3.274e-008    -7.486    -7.485     0.001     (0)  
-H(0)         9.934e-040
-   H2             4.967e-040  4.975e-040   -39.304   -39.303     0.001     (0)  
-O(0)         3.362e-014
-   O2             1.674e-014  1.677e-014   -13.776   -13.775     0.001     (0)  
-   O[18O]         6.682e-017  6.693e-017   -16.175   -16.174     0.001     (0)  
-[13C](-4)    0.000e+000
-   [13C]H4        0.000e+000  0.000e+000  -125.178  -125.177     0.001     (0)  
-[13C](4)     6.518e-005
-   H[13C]O3-      5.258e-005  4.810e-005    -4.279    -4.318    -0.039     (0)  
-   [13C]O2        1.103e-005  1.105e-005    -4.957    -4.957     0.001     (0)  
-   CaH[13C]O3+    1.110e-006  1.018e-006    -5.955    -5.992    -0.037     (0)  
-   H[13C]O[18O]O-  1.049e-007  9.597e-008    -6.979    -7.018    -0.039     (0)  
-   H[13C]O2[18O]-  1.049e-007  9.597e-008    -6.979    -7.018    -0.039     (0)  
-   H[13C][18O]O2-  1.049e-007  9.597e-008    -6.979    -7.018    -0.039     (0)  
-   Ca[13C]O3      6.095e-008  6.105e-008    -7.215    -7.214     0.001     (0)  
-   [13C]O[18O]    4.589e-008  4.596e-008    -7.338    -7.338     0.001     (0)  
-   [13C]O3-2      3.127e-008  2.190e-008    -7.505    -7.659    -0.155     (0)  
-   CaH[13C]O2[18O]+  2.215e-009  2.032e-009    -8.655    -8.692    -0.037     (0)  
-   CaH[13C]O[18O]O+  2.215e-009  2.032e-009    -8.655    -8.692    -0.037     (0)  
-   CaH[13C][18O]O2+  2.215e-009  2.032e-009    -8.655    -8.692    -0.037     (0)  
-   Ca[13C]O2[18O]  3.648e-010  3.654e-010    -9.438    -9.437     0.001     (0)  
-   H[13C][18O]O[18O]-  2.093e-010  1.915e-010    -9.679    -9.718    -0.039     (0)  
-   H[13C][18O]2O-  2.093e-010  1.915e-010    -9.679    -9.718    -0.039     (0)  
-   H[13C]O[18O]2-  2.093e-010  1.915e-010    -9.679    -9.718    -0.039     (0)  
-   [13C]O2[18O]-2  1.871e-010  1.311e-010    -9.728    -9.882    -0.155     (0)  
-[14C](-4)    0.000e+000
-   [14C]H4        0.000e+000  0.000e+000  -137.030  -137.029     0.001     (0)  
-[14C](4)     9.234e-017
-   H[14C]O3-      7.459e-017  6.824e-017   -16.127   -16.166    -0.039     (0)  
-   [14C]O2        1.552e-017  1.555e-017   -16.809   -16.808     0.001     (0)  
-   CaH[14C]O3+    1.575e-018  1.445e-018   -17.803   -17.840    -0.037     (0)  
-   H[14C][18O]O2-  1.488e-019  1.362e-019   -18.827   -18.866    -0.039     (0)  
-   H[14C]O[18O]O-  1.488e-019  1.362e-019   -18.827   -18.866    -0.039     (0)  
-   H[14C]O2[18O]-  1.488e-019  1.362e-019   -18.827   -18.866    -0.039     (0)  
-   Ca[14C]O3      8.635e-020  8.649e-020   -19.064   -19.063     0.001     (0)  
-   [14C]O[18O]    6.454e-020  6.465e-020   -19.190   -19.189     0.001     (0)  
-   [14C]O3-2      4.430e-020  3.103e-020   -19.354   -19.508    -0.155     (0)  
-   CaH[14C]O2[18O]+  3.143e-021  2.883e-021   -20.503   -20.540    -0.037     (0)  
-   CaH[14C][18O]O2+  3.143e-021  2.883e-021   -20.503   -20.540    -0.037     (0)  
-   CaH[14C]O[18O]O+  3.143e-021  2.883e-021   -20.503   -20.540    -0.037     (0)  
-   Ca[14C]O2[18O]  5.169e-022  5.177e-022   -21.287   -21.286     0.001     (0)  
-   H[14C][18O]2O-  2.969e-022  2.717e-022   -21.527   -21.566    -0.039     (0)  
-   H[14C][18O]O[18O]-  2.969e-022  2.717e-022   -21.527   -21.566    -0.039     (0)  
-   H[14C]O[18O]2-  2.969e-022  2.717e-022   -21.527   -21.566    -0.039     (0)  
-   [14C]O2[18O]-2  2.651e-022  1.857e-022   -21.577   -21.731    -0.155     (0)  
-[18O](-2)    1.109e-001
-   H2[18O]        1.108e-001  1.991e-003    -0.955    -2.701    -1.746     (0)  
-   HCO2[18O]-     9.384e-006  8.585e-006    -5.028    -5.066    -0.039     (0)  
-   HC[18O]O2-     9.384e-006  8.585e-006    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-     9.384e-006  8.585e-006    -5.028    -5.066    -0.039     (0)  
-   CO[18O]        4.141e-006  4.148e-006    -5.383    -5.382     0.001     (0)  
-   CaHCO2[18O]+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-[18O](0)     6.695e-017
-   O[18O]         6.682e-017  6.693e-017   -16.175   -16.174     0.001     (0)  
-   [18O]2         6.666e-020  6.677e-020   -19.176   -19.175     0.001     (0)  
-
-------------------------------Saturation indices-------------------------------
-
-	Phase               SI   log IAP   log K(298 K,   1 atm)
-
-	[13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
-	[13C]H4(g)     -122.32   -125.18   -2.86  [13C]H4
-	[13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
-	[13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
-	[14C][18O]2(g)  -20.70    -22.21   -1.50  [14C][18O]2
-	[14C]H4(g)     -134.17   -137.03   -2.86  [14C]H4
-	[14C]O2(g)      -15.34    -16.81   -1.47  [14C]O2
-	[14C]O[18O](g)  -17.72    -19.51   -1.79  [14C]O[18O]
-	[18O]2(g)       -16.89    -19.18   -2.29  [18O]2
-	C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
-	Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
-	Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
-	Ca[13C]O3(s)     -1.96      6.24    8.20  Ca[13C]O3
-	Ca[13C]O[18O]2(s)  -6.86      0.84    7.69  Ca[13C]O[18O]2
-	Ca[14C][18O]3(s) -21.87    -13.71    8.15  Ca[14C][18O]3
-	Ca[14C]O2[18O](s) -16.02     -8.31    7.70  Ca[14C]O2[18O]
-	Ca[14C]O3(s)    -13.81     -5.61    8.19  Ca[14C]O3
-	Ca[14C]O[18O]2(s) -18.70    -11.01    7.69  Ca[14C]O[18O]2
-	CaC[18O]3(s)     -8.07      0.09    8.16  CaC[18O]3
-	CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
-	CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
-	Calcite          -0.01     -8.49   -8.48  CaCO3
-	CH4(g)         -120.36   -123.22   -2.86  CH4
-	CO2(g)           -1.53     -3.00   -1.47  CO2
-	CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-	H2(g)           -36.15    -39.30   -3.15  H2
-	H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
-	H2O(g)           -1.51     -0.00    1.51  H2O
-	O2(g)           -10.88    -13.78   -2.89  O2
-	O[18O](g)       -13.58    -16.48   -2.89  O[18O]
-
-
-------------------
-End of simulation.
-------------------
-
--------------------------------------
-Reading input data for simulation 59.
--------------------------------------
-
-	USE solution 1	
-	USE solid_solution 1	
-	USE reaction 1	
-	SAVE solution 1	        
-	END	
------------------------------------------
-Beginning of batch-reaction calculations.
------------------------------------------
-
-Reaction step 1.
-
-Using solution 1.	Solution after simulation 58.
-Using solid solution assemblage 1.	With [14C]
-Using reaction 1.	
-
-Reaction 1.	
-
-	 5.000e-004 moles of the following reaction have been added:
-
-	                 Relative
-	Reactant            moles
-
-	CaCO2[18O](s)        0.00608
-	CaCO[18O]2(s)        0.00001
-	CaC[18O]3(s)         0.00000
-	Ca[13C]O2[18O](s)      0.00007
-	Ca[13C]O3(s)         0.01101
-	Ca[13C]O[18O]2(s)      0.00000
-	Ca[13C][18O]3(s)      0.00000
-	Calcite              0.98283
-
-	                 Relative
-	Element             moles
-	C                    0.98893
-	Ca                   1.00000
-	O                    2.99384
-	[13C]                0.01108
-	[18O]                0.00618
-
-----------------------------------User print-----------------------------------
-
-Calcite added:   2.6000e-002 
-
---------------------------------Solid solutions--------------------------------
-
-
-Solid solution                Component        Moles  Delta moles   Mole fract
-
-Calcite                                    5.00e-004
-                                Calcite    4.91e-004    4.91e-004    9.83e-001
-                          CaCO2[18O](s)    3.03e-006    3.03e-006    6.05e-003
-                          CaCO[18O]2(s)    6.21e-009    6.21e-009    1.24e-005
-                           CaC[18O]3(s)    4.25e-012    4.25e-012    8.50e-009
-                           Ca[13C]O3(s)    5.50e-006    5.50e-006    1.10e-002
-                      Ca[13C]O2[18O](s)    3.39e-008    3.39e-008    6.78e-005
-                      Ca[13C]O[18O]2(s)    6.96e-011    6.96e-011    1.39e-007
-                       Ca[13C][18O]3(s)    4.76e-014    4.76e-014    9.52e-011
-                           Ca[14C]O3(s)    7.21e-018    7.21e-018    1.44e-014
-                      Ca[14C]O2[18O](s)    4.44e-020    4.44e-020    8.88e-017
-                      Ca[14C]O[18O]2(s)    9.11e-023    9.11e-023    1.82e-019
-                       Ca[14C][18O]3(s)    6.23e-026    6.13e-026    1.25e-022
-
---------------------------------Isotope Ratios---------------------------------
-
-            Isotope Ratio	       Ratio	    Input Units
-
-     R(18O)              	1.99520e-003	         -4.989  permil    
-     R(13C)              	1.11617e-002	        -1.6506  permil    
-     R(14C)              	1.45672e-014	         1.2388  pmc       
-     R(18O) H2O(l)       	1.99519e-003	        -4.9905  permil    
-     R(18O) OH-          	1.92123e-003	        -41.878  permil    
-     R(18O) H3O+         	2.04133e-003	         18.017  permil    
-     R(13C) CO2(aq)      	1.10819e-002	        -8.7953  permil    
-     R(14C) CO2(aq)      	1.43593e-014	         1.2211  pmc       
-     R(18O) CO2(aq)      	2.07916e-003	         36.883  permil    
-     R(18O) HCO3-        	1.99519e-003	        -4.9905  permil    
-     R(13C) HCO3-        	1.11783e-002	       -0.17197  permil    
-     R(14C) HCO3-        	1.46102e-014	         1.2425  pmc       
-     R(18O) CO3-2        	1.99519e-003	        -4.9905  permil    
-     R(13C) CO3-2        	1.11622e-002	        -1.6068  permil    
-     R(14C) CO3-2        	1.45683e-014	         1.2389  pmc       
-     R(13C) CH4(aq)      	1.10819e-002	        -8.7953  permil    
-     R(14C) CH4(aq)      	1.43593e-014	         1.2211  pmc       
-     R(18O) Calcite      	2.05263e-003	         23.656  permil    
-     R(13C) Calcite      	1.12004e-002	         1.8083  permil    
-     R(14C) Calcite      	1.46681e-014	         1.2474  pmc       
-
---------------------------------Isotope Alphas---------------------------------
-
-                                                              1000ln(Alpha)
-                                                         ----------------------
-     Isotope Ratio                   Solution alpha      Solution        25.0 C
-
-Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
-Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
-Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1  -2.9976e-012             0
-Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
-Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1  -1.6003e-009             0
-Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
-Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
-Alpha 13C CH4(aq)/CO2(aq)                         1  -1.1324e-011             0
-Alpha 14C CH4(aq)/CO2(aq)                         1  -8.9928e-012             0
-Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
-Alpha 13C Calcite/CO2(aq)                    1.0107        10.641        10.641
-Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	C                5.840e-003  5.823e-003
-	Ca               2.451e-003  2.444e-003
-	[13C]            6.518e-005  6.499e-005
-	[14C]            8.507e-017  8.482e-017
-	[18O]            1.109e-001  1.106e-001
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   6.989      Charge balance
-                                       pe  =  -1.600      Adjusted to redox equilibrium
-                        Activity of water  =   0.998
-                           Ionic strength  =  7.138e-003
-                       Mass of water (kg)  =  9.971e-001
-                 Total alkalinity (eq/kg)  =  4.902e-003
-                       Total CO2 (mol/kg)  =  5.840e-003
-                      Temperature (deg C)  =  25.00
-                  Electrical balance (eq)  = -2.535e-015
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  56
-                                  Total H  = 1.110126e+002
-                                  Total O  = 5.540996e+001
-
-----------------------------Distribution of species----------------------------
-
-                                               Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
-
-   H3O+           1.111e-007  1.027e-007    -6.954    -6.989    -0.034     (0)  
-   OH-            1.063e-007  9.713e-008    -6.973    -7.013    -0.039     (0)  
-   H2O            5.556e+001  9.980e-001     1.745    -0.001     0.000     18.07
-C(-4)        1.960e-022
-   CH4            1.960e-022  1.963e-022   -21.708   -21.707     0.001     (0)  
-C(4)         5.840e-003
-   HCO3-          4.703e-003  4.303e-003    -2.328    -2.366    -0.039     (0)  
-   CO2            9.958e-004  9.974e-004    -3.002    -3.001     0.001     (0)  
-   CaHCO3+        9.932e-005  9.111e-005    -4.003    -4.040    -0.037     (0)  
-   HCO2[18O]-     9.384e-006  8.585e-006    -5.028    -5.066    -0.039     (0)  
-   HC[18O]O2-     9.384e-006  8.585e-006    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-     9.384e-006  8.585e-006    -5.028    -5.066    -0.039     (0)  
-   CaCO3          5.460e-006  5.469e-006    -5.263    -5.262     0.001     (0)  
-   CO[18O]        4.141e-006  4.148e-006    -5.383    -5.382     0.001     (0)  
-   CO3-2          2.801e-006  1.962e-006    -5.553    -5.707    -0.155     (0)  
-   CaHCO2[18O]+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaCO2[18O]     3.268e-008  3.274e-008    -7.486    -7.485     0.001     (0)  
-   HC[18O]O[18O]-  1.872e-008  1.713e-008    -7.728    -7.766    -0.039     (0)  
-   HCO[18O]2-     1.872e-008  1.713e-008    -7.728    -7.766    -0.039     (0)  
-   HC[18O]2O-     1.872e-008  1.713e-008    -7.728    -7.766    -0.039     (0)  
-   CO2[18O]-2     1.677e-008  1.175e-008    -7.776    -7.930    -0.155     (0)  
-Ca           2.451e-003
-   Ca+2           2.345e-003  1.659e-003    -2.630    -2.780    -0.150     (0)  
-   CaHCO3+        9.932e-005  9.111e-005    -4.003    -4.040    -0.037     (0)  
-   CaCO3          5.460e-006  5.469e-006    -5.263    -5.262     0.001     (0)  
-   CaH[13C]O3+    1.110e-006  1.018e-006    -5.955    -5.992    -0.037     (0)  
-   CaHCO2[18O]+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   Ca[13C]O3      6.095e-008  6.105e-008    -7.215    -7.214     0.001     (0)  
-   CaCO2[18O]     3.268e-008  3.274e-008    -7.486    -7.485     0.001     (0)  
-H(0)         2.376e-014
-   H2             1.188e-014  1.190e-014   -13.925   -13.925     0.001     (0)  
-O(0)         0.000e+000
-   O2             0.000e+000  0.000e+000   -64.533   -64.533     0.001     (0)  
-   O[18O]         0.000e+000  0.000e+000   -66.932   -66.932     0.001     (0)  
-[13C](-4)    2.172e-024
-   [13C]H4        2.172e-024  2.175e-024   -23.663   -23.663     0.001     (0)  
-[13C](4)     6.518e-005
-   H[13C]O3-      5.258e-005  4.810e-005    -4.279    -4.318    -0.039     (0)  
-   [13C]O2        1.104e-005  1.105e-005    -4.957    -4.957     0.001     (0)  
-   CaH[13C]O3+    1.110e-006  1.018e-006    -5.955    -5.992    -0.037     (0)  
-   H[13C]O2[18O]-  1.049e-007  9.597e-008    -6.979    -7.018    -0.039     (0)  
-   H[13C][18O]O2-  1.049e-007  9.597e-008    -6.979    -7.018    -0.039     (0)  
-   H[13C]O[18O]O-  1.049e-007  9.597e-008    -6.979    -7.018    -0.039     (0)  
-   Ca[13C]O3      6.095e-008  6.105e-008    -7.215    -7.214     0.001     (0)  
-   [13C]O[18O]    4.589e-008  4.596e-008    -7.338    -7.338     0.001     (0)  
-   [13C]O3-2      3.127e-008  2.190e-008    -7.505    -7.659    -0.155     (0)  
-   CaH[13C]O[18O]O+  2.215e-009  2.032e-009    -8.655    -8.692    -0.037     (0)  
-   CaH[13C][18O]O2+  2.215e-009  2.032e-009    -8.655    -8.692    -0.037     (0)  
-   CaH[13C]O2[18O]+  2.215e-009  2.032e-009    -8.655    -8.692    -0.037     (0)  
-   Ca[13C]O2[18O]  3.648e-010  3.654e-010    -9.438    -9.437     0.001     (0)  
-   H[13C][18O]O[18O]-  2.093e-010  1.915e-010    -9.679    -9.718    -0.039     (0)  
-   H[13C][18O]2O-  2.093e-010  1.915e-010    -9.679    -9.718    -0.039     (0)  
-   H[13C]O[18O]2-  2.093e-010  1.915e-010    -9.679    -9.718    -0.039     (0)  
-   [13C]O2[18O]-2  1.872e-010  1.311e-010    -9.728    -9.882    -0.155     (0)  
-[14C](-4)    2.814e-036
-   [14C]H4        2.814e-036  2.818e-036   -35.551   -35.550     0.001     (0)  
-[14C](4)     8.507e-017
-   H[14C]O3-      6.872e-017  6.287e-017   -16.163   -16.202    -0.039     (0)  
-   [14C]O2        1.430e-017  1.432e-017   -16.845   -16.844     0.001     (0)  
-   CaH[14C]O3+    1.451e-018  1.331e-018   -17.838   -17.876    -0.037     (0)  
-   H[14C][18O]O2-  1.371e-019  1.254e-019   -18.863   -18.902    -0.039     (0)  
-   H[14C]O[18O]O-  1.371e-019  1.254e-019   -18.863   -18.902    -0.039     (0)  
-   H[14C]O2[18O]-  1.371e-019  1.254e-019   -18.863   -18.902    -0.039     (0)  
-   Ca[14C]O3      7.955e-020  7.968e-020   -19.099   -19.099     0.001     (0)  
-   [14C]O[18O]    5.946e-020  5.956e-020   -19.226   -19.225     0.001     (0)  
-   [14C]O3-2      4.081e-020  2.859e-020   -19.389   -19.544    -0.155     (0)  
-   CaH[14C]O2[18O]+  2.895e-021  2.656e-021   -20.538   -20.576    -0.037     (0)  
-   CaH[14C][18O]O2+  2.895e-021  2.656e-021   -20.538   -20.576    -0.037     (0)  
-   CaH[14C]O[18O]O+  2.895e-021  2.656e-021   -20.538   -20.576    -0.037     (0)  
-   Ca[14C]O2[18O]  4.762e-022  4.769e-022   -21.322   -21.322     0.001     (0)  
-   H[14C][18O]O[18O]-  2.736e-022  2.503e-022   -21.563   -21.602    -0.039     (0)  
-   H[14C]O[18O]2-  2.736e-022  2.503e-022   -21.563   -21.602    -0.039     (0)  
-   H[14C][18O]2O-  2.736e-022  2.503e-022   -21.563   -21.602    -0.039     (0)  
-   [14C]O2[18O]-2  2.443e-022  1.711e-022   -21.612   -21.767    -0.155     (0)  
-[18O](-2)    1.109e-001
-   H2[18O]        1.108e-001  1.991e-003    -0.955    -2.701    -1.746     (0)  
-   HCO2[18O]-     9.384e-006  8.585e-006    -5.028    -5.066    -0.039     (0)  
-   HC[18O]O2-     9.384e-006  8.585e-006    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-     9.384e-006  8.585e-006    -5.028    -5.066    -0.039     (0)  
-   CO[18O]        4.141e-006  4.148e-006    -5.383    -5.382     0.001     (0)  
-   CaHCO2[18O]+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-[18O](0)     0.000e+000
-   O[18O]         0.000e+000  0.000e+000   -66.932   -66.932     0.001     (0)  
-   [18O]2         0.000e+000  0.000e+000   -69.933   -69.933     0.001     (0)  
-
-------------------------------Saturation indices-------------------------------
-
-	Phase               SI   log IAP   log K(298 K,   1 atm)
-
-	[13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
-	[13C]H4(g)      -20.80    -23.66   -2.86  [13C]H4
-	[13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
-	[13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
-	[14C][18O]2(g)  -20.74    -22.24   -1.50  [14C][18O]2
-	[14C]H4(g)      -32.69    -35.55   -2.86  [14C]H4
-	[14C]O2(g)      -15.38    -16.84   -1.47  [14C]O2
-	[14C]O[18O](g)  -17.76    -19.54   -1.79  [14C]O[18O]
-	[18O]2(g)       -67.64    -69.93   -2.29  [18O]2
-	C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
-	Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
-	Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
-	Ca[13C]O3(s)     -1.96      6.24    8.20  Ca[13C]O3
-	Ca[13C]O[18O]2(s)  -6.86      0.84    7.69  Ca[13C]O[18O]2
-	Ca[14C][18O]3(s) -21.90    -13.75    8.15  Ca[14C][18O]3
-	Ca[14C]O2[18O](s) -16.05     -8.35    7.70  Ca[14C]O2[18O]
-	Ca[14C]O3(s)    -13.84     -5.65    8.19  Ca[14C]O3
-	Ca[14C]O[18O]2(s) -18.74    -11.05    7.69  Ca[14C]O[18O]2
-	CaC[18O]3(s)     -8.07      0.09    8.16  CaC[18O]3
-	CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
-	CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
-	Calcite          -0.01     -8.49   -8.48  CaCO3
-	CH4(g)          -18.85    -21.71   -2.86  CH4
-	CO2(g)           -1.53     -3.00   -1.47  CO2
-	CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-	H2(g)           -10.77    -13.92   -3.15  H2
-	H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
-	H2O(g)           -1.51     -0.00    1.51  H2O
-	O2(g)           -61.64    -64.53   -2.89  O2
-	O[18O](g)       -64.34    -67.23   -2.89  O[18O]
-
-
-------------------
-End of simulation.
-------------------
-
--------------------------------------
-Reading input data for simulation 60.
--------------------------------------
-
-	USE solution 1	
-	USE solid_solution 1	
-	USE reaction 1	
-	SAVE solution 1	        
-	END	
------------------------------------------
-Beginning of batch-reaction calculations.
------------------------------------------
-
-Reaction step 1.
-
-Using solution 1.	Solution after simulation 59.
-Using solid solution assemblage 1.	With [14C]
-Using reaction 1.	
-
-Reaction 1.	
-
-	 5.000e-004 moles of the following reaction have been added:
-
-	                 Relative
-	Reactant            moles
-
-	CaCO2[18O](s)        0.00608
-	CaCO[18O]2(s)        0.00001
-	CaC[18O]3(s)         0.00000
-	Ca[13C]O2[18O](s)      0.00007
-	Ca[13C]O3(s)         0.01101
-	Ca[13C]O[18O]2(s)      0.00000
-	Ca[13C][18O]3(s)      0.00000
-	Calcite              0.98283
-
-	                 Relative
-	Element             moles
-	C                    0.98893
-	Ca                   1.00000
-	O                    2.99384
-	[13C]                0.01108
-	[18O]                0.00618
-
-----------------------------------User print-----------------------------------
-
-Calcite added:   2.6500e-002 
-
---------------------------------Solid solutions--------------------------------
-
-
-Solid solution                Component        Moles  Delta moles   Mole fract
-
-Calcite                                    5.00e-004
-                                Calcite    4.91e-004    4.91e-004    9.83e-001
-                          CaCO2[18O](s)    3.03e-006    3.03e-006    6.05e-003
-                          CaCO[18O]2(s)    6.21e-009    6.21e-009    1.24e-005
-                           CaC[18O]3(s)    4.25e-012    4.25e-012    8.50e-009
-                           Ca[13C]O3(s)    5.50e-006    5.50e-006    1.10e-002
-                      Ca[13C]O2[18O](s)    3.39e-008    3.39e-008    6.78e-005
-                      Ca[13C]O[18O]2(s)    6.96e-011    6.96e-011    1.39e-007
-                       Ca[13C][18O]3(s)    4.76e-014    4.76e-014    9.52e-011
-                           Ca[14C]O3(s)    6.64e-018    6.64e-018    1.33e-014
-                      Ca[14C]O2[18O](s)    4.09e-020    4.09e-020    8.18e-017
-                      Ca[14C]O[18O]2(s)    8.39e-023    8.39e-023    1.68e-019
-                       Ca[14C][18O]3(s)    5.74e-026    5.64e-026    1.15e-022
-
---------------------------------Isotope Ratios---------------------------------
-
-            Isotope Ratio	       Ratio	    Input Units
-
-     R(18O)              	1.99520e-003	        -4.9889  permil    
-     R(13C)              	1.11620e-002	        -1.6299  permil    
-     R(14C)              	1.34197e-014	         1.1412  pmc       
-     R(18O) H2O(l)       	1.99519e-003	        -4.9904  permil    
-     R(18O) OH-          	1.92123e-003	        -41.878  permil    
-     R(18O) H3O+         	2.04133e-003	         18.018  permil    
-     R(13C) CO2(aq)      	1.10821e-002	        -8.7748  permil    
-     R(14C) CO2(aq)      	1.32282e-014	          1.125  pmc       
-     R(18O) CO2(aq)      	2.07916e-003	         36.884  permil    
-     R(18O) HCO3-        	1.99519e-003	        -4.9904  permil    
-     R(13C) HCO3-        	1.11785e-002	       -0.15131  permil    
-     R(14C) HCO3-        	1.34593e-014	         1.1446  pmc       
-     R(18O) CO3-2        	1.99519e-003	        -4.9904  permil    
-     R(13C) CO3-2        	1.11625e-002	        -1.5862  permil    
-     R(14C) CO3-2        	1.34207e-014	         1.1413  pmc       
-     R(13C) CH4(aq)      	1.10821e-002	        -8.7748  permil    
-     R(14C) CH4(aq)      	1.32282e-014	          1.125  pmc       
-     R(18O) Calcite      	2.05263e-003	         23.656  permil    
-     R(13C) Calcite      	1.12006e-002	          1.829  permil    
-     R(14C) Calcite      	1.35127e-014	         1.1491  pmc       
-
---------------------------------Isotope Alphas---------------------------------
-
-                                                              1000ln(Alpha)
-                                                         ----------------------
-     Isotope Ratio                   Solution alpha      Solution        25.0 C
-
-Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
-Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
-Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1  -5.6621e-012             0
-Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
-Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1  -1.7639e-009             0
-Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
-Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
-Alpha 13C CH4(aq)/CO2(aq)                         1  -1.1102e-012             0
-Alpha 14C CH4(aq)/CO2(aq)                         1   1.3545e-011             0
-Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
-Alpha 13C Calcite/CO2(aq)                    1.0107        10.641        10.641
-Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	C                5.840e-003  5.823e-003
-	Ca               2.451e-003  2.444e-003
-	[13C]            6.518e-005  6.499e-005
-	[14C]            7.837e-017  7.814e-017
-	[18O]            1.109e-001  1.106e-001
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   6.989      Charge balance
-                                       pe  =  -1.839      Adjusted to redox equilibrium
-                        Activity of water  =   0.998
-                           Ionic strength  =  7.138e-003
-                       Mass of water (kg)  =  9.971e-001
-                 Total alkalinity (eq/kg)  =  4.902e-003
-                       Total CO2 (mol/kg)  =  5.840e-003
-                      Temperature (deg C)  =  25.00
-                  Electrical balance (eq)  = -2.530e-015
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  33
-                                  Total H  = 1.110126e+002
-                                  Total O  = 5.540996e+001
-
-----------------------------Distribution of species----------------------------
-
-                                               Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
-
-   H3O+           1.111e-007  1.027e-007    -6.954    -6.989    -0.034     (0)  
-   OH-            1.063e-007  9.713e-008    -6.973    -7.013    -0.039     (0)  
-   H2O            5.556e+001  9.980e-001     1.745    -0.001     0.000     18.07
-C(-4)        1.594e-020
-   CH4            1.594e-020  1.596e-020   -19.798   -19.797     0.001     (0)  
-C(4)         5.840e-003
-   HCO3-          4.703e-003  4.303e-003    -2.328    -2.366    -0.039     (0)  
-   CO2            9.958e-004  9.974e-004    -3.002    -3.001     0.001     (0)  
-   CaHCO3+        9.932e-005  9.111e-005    -4.003    -4.040    -0.037     (0)  
-   HC[18O]O2-     9.384e-006  8.585e-006    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-     9.384e-006  8.585e-006    -5.028    -5.066    -0.039     (0)  
-   HCO2[18O]-     9.384e-006  8.585e-006    -5.028    -5.066    -0.039     (0)  
-   CaCO3          5.460e-006  5.469e-006    -5.263    -5.262     0.001     (0)  
-   CO[18O]        4.141e-006  4.148e-006    -5.383    -5.382     0.001     (0)  
-   CO3-2          2.801e-006  1.962e-006    -5.553    -5.707    -0.155     (0)  
-   CaHCO2[18O]+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaCO2[18O]     3.268e-008  3.274e-008    -7.486    -7.485     0.001     (0)  
-   HC[18O]O[18O]-  1.872e-008  1.713e-008    -7.728    -7.766    -0.039     (0)  
-   HCO[18O]2-     1.872e-008  1.713e-008    -7.728    -7.766    -0.039     (0)  
-   HC[18O]2O-     1.872e-008  1.713e-008    -7.728    -7.766    -0.039     (0)  
-   CO2[18O]-2     1.677e-008  1.175e-008    -7.776    -7.930    -0.155     (0)  
-Ca           2.451e-003
-   Ca+2           2.345e-003  1.659e-003    -2.630    -2.780    -0.150     (0)  
-   CaHCO3+        9.932e-005  9.111e-005    -4.003    -4.040    -0.037     (0)  
-   CaCO3          5.460e-006  5.469e-006    -5.263    -5.262     0.001     (0)  
-   CaH[13C]O3+    1.110e-006  1.018e-006    -5.955    -5.992    -0.037     (0)  
-   CaHCO2[18O]+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   Ca[13C]O3      6.095e-008  6.105e-008    -7.215    -7.214     0.001     (0)  
-   CaCO2[18O]     3.268e-008  3.274e-008    -7.486    -7.485     0.001     (0)  
-H(0)         7.135e-014
-   H2             3.567e-014  3.573e-014   -13.448   -13.447     0.001     (0)  
-O(0)         0.000e+000
-   O2             0.000e+000  0.000e+000   -65.489   -65.488     0.001     (0)  
-   O[18O]         0.000e+000  0.000e+000   -67.888   -67.887     0.001     (0)  
-[13C](-4)    1.766e-022
-   [13C]H4        1.766e-022  1.769e-022   -21.753   -21.752     0.001     (0)  
-[13C](4)     6.518e-005
-   H[13C]O3-      5.258e-005  4.810e-005    -4.279    -4.318    -0.039     (0)  
-   [13C]O2        1.104e-005  1.105e-005    -4.957    -4.956     0.001     (0)  
-   CaH[13C]O3+    1.110e-006  1.018e-006    -5.955    -5.992    -0.037     (0)  
-   H[13C][18O]O2-  1.049e-007  9.597e-008    -6.979    -7.018    -0.039     (0)  
-   H[13C]O[18O]O-  1.049e-007  9.597e-008    -6.979    -7.018    -0.039     (0)  
-   H[13C]O2[18O]-  1.049e-007  9.597e-008    -6.979    -7.018    -0.039     (0)  
-   Ca[13C]O3      6.095e-008  6.105e-008    -7.215    -7.214     0.001     (0)  
-   [13C]O[18O]    4.589e-008  4.596e-008    -7.338    -7.338     0.001     (0)  
-   [13C]O3-2      3.127e-008  2.190e-008    -7.505    -7.659    -0.155     (0)  
-   CaH[13C][18O]O2+  2.215e-009  2.032e-009    -8.655    -8.692    -0.037     (0)  
-   CaH[13C]O2[18O]+  2.215e-009  2.032e-009    -8.655    -8.692    -0.037     (0)  
-   CaH[13C]O[18O]O+  2.215e-009  2.032e-009    -8.655    -8.692    -0.037     (0)  
-   Ca[13C]O2[18O]  3.648e-010  3.654e-010    -9.438    -9.437     0.001     (0)  
-   H[13C][18O]O[18O]-  2.093e-010  1.915e-010    -9.679    -9.718    -0.039     (0)  
-   H[13C][18O]2O-  2.093e-010  1.915e-010    -9.679    -9.718    -0.039     (0)  
-   H[13C]O[18O]2-  2.093e-010  1.915e-010    -9.679    -9.718    -0.039     (0)  
-   [13C]O2[18O]-2  1.872e-010  1.311e-010    -9.728    -9.882    -0.155     (0)  
-[14C](-4)    2.108e-034
-   [14C]H4        2.108e-034  2.112e-034   -33.676   -33.675     0.001     (0)  
-[14C](4)     7.837e-017
-   H[14C]O3-      6.330e-017  5.792e-017   -16.199   -16.237    -0.039     (0)  
-   [14C]O2        1.317e-017  1.319e-017   -16.880   -16.880     0.001     (0)  
-   CaH[14C]O3+    1.337e-018  1.226e-018   -17.874   -17.911    -0.037     (0)  
-   H[14C][18O]O2-  1.263e-019  1.156e-019   -18.899   -18.937    -0.039     (0)  
-   H[14C]O[18O]O-  1.263e-019  1.156e-019   -18.899   -18.937    -0.039     (0)  
-   H[14C]O2[18O]-  1.263e-019  1.156e-019   -18.899   -18.937    -0.039     (0)  
-   Ca[14C]O3      7.328e-020  7.340e-020   -19.135   -19.134     0.001     (0)  
-   [14C]O[18O]    5.478e-020  5.487e-020   -19.261   -19.261     0.001     (0)  
-   [14C]O3-2      3.759e-020  2.634e-020   -19.425   -19.579    -0.155     (0)  
-   CaH[14C]O2[18O]+  2.667e-021  2.447e-021   -20.574   -20.611    -0.037     (0)  
-   CaH[14C][18O]O2+  2.667e-021  2.447e-021   -20.574   -20.611    -0.037     (0)  
-   CaH[14C]O[18O]O+  2.667e-021  2.447e-021   -20.574   -20.611    -0.037     (0)  
-   Ca[14C]O2[18O]  4.386e-022  4.394e-022   -21.358   -21.357     0.001     (0)  
-   H[14C]O[18O]2-  2.520e-022  2.306e-022   -21.599   -21.637    -0.039     (0)  
-   H[14C][18O]2O-  2.520e-022  2.306e-022   -21.599   -21.637    -0.039     (0)  
-   H[14C][18O]O[18O]-  2.520e-022  2.306e-022   -21.599   -21.637    -0.039     (0)  
-   [14C]O2[18O]-2  2.250e-022  1.576e-022   -21.648   -21.802    -0.155     (0)  
-[18O](-2)    1.109e-001
-   H2[18O]        1.108e-001  1.991e-003    -0.955    -2.701    -1.746     (0)  
-   HCO2[18O]-     9.384e-006  8.585e-006    -5.028    -5.066    -0.039     (0)  
-   HC[18O]O2-     9.384e-006  8.585e-006    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-     9.384e-006  8.585e-006    -5.028    -5.066    -0.039     (0)  
-   CO[18O]        4.141e-006  4.148e-006    -5.383    -5.382     0.001     (0)  
-   CaHCO2[18O]+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-[18O](0)     0.000e+000
-   O[18O]         0.000e+000  0.000e+000   -67.888   -67.887     0.001     (0)  
-   [18O]2         0.000e+000  0.000e+000   -70.889   -70.888     0.001     (0)  
-
-------------------------------Saturation indices-------------------------------
-
-	Phase               SI   log IAP   log K(298 K,   1 atm)
-
-	[13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
-	[13C]H4(g)      -18.89    -21.75   -2.86  [13C]H4
-	[13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
-	[13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
-	[14C][18O]2(g)  -20.78    -22.28   -1.50  [14C][18O]2
-	[14C]H4(g)      -30.82    -33.68   -2.86  [14C]H4
-	[14C]O2(g)      -15.41    -16.88   -1.47  [14C]O2
-	[14C]O[18O](g)  -17.79    -19.58   -1.79  [14C]O[18O]
-	[18O]2(g)       -68.60    -70.89   -2.29  [18O]2
-	C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
-	Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
-	Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
-	Ca[13C]O3(s)     -1.96      6.24    8.20  Ca[13C]O3
-	Ca[13C]O[18O]2(s)  -6.86      0.84    7.69  Ca[13C]O[18O]2
-	Ca[14C][18O]3(s) -21.94    -13.79    8.15  Ca[14C][18O]3
-	Ca[14C]O2[18O](s) -16.09     -8.39    7.70  Ca[14C]O2[18O]
-	Ca[14C]O3(s)    -13.88     -5.69    8.19  Ca[14C]O3
-	Ca[14C]O[18O]2(s) -18.78    -11.09    7.69  Ca[14C]O[18O]2
-	CaC[18O]3(s)     -8.07      0.09    8.16  CaC[18O]3
-	CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
-	CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
-	Calcite          -0.01     -8.49   -8.48  CaCO3
-	CH4(g)          -16.94    -19.80   -2.86  CH4
-	CO2(g)           -1.53     -3.00   -1.47  CO2
-	CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-	H2(g)           -10.30    -13.45   -3.15  H2
-	H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
-	H2O(g)           -1.51     -0.00    1.51  H2O
-	O2(g)           -62.60    -65.49   -2.89  O2
-	O[18O](g)       -65.30    -68.19   -2.89  O[18O]
-
-
-------------------
-End of simulation.
-------------------
-
--------------------------------------
-Reading input data for simulation 61.
--------------------------------------
-
-	USE solution 1	
-	USE solid_solution 1	
-	USE reaction 1	
-	SAVE solution 1	        
-	END	
------------------------------------------
-Beginning of batch-reaction calculations.
------------------------------------------
-
-Reaction step 1.
-
-Using solution 1.	Solution after simulation 60.
-Using solid solution assemblage 1.	With [14C]
-Using reaction 1.	
-
-Reaction 1.	
-
-	 5.000e-004 moles of the following reaction have been added:
-
-	                 Relative
-	Reactant            moles
-
-	CaCO2[18O](s)        0.00608
-	CaCO[18O]2(s)        0.00001
-	CaC[18O]3(s)         0.00000
-	Ca[13C]O2[18O](s)      0.00007
-	Ca[13C]O3(s)         0.01101
-	Ca[13C]O[18O]2(s)      0.00000
-	Ca[13C][18O]3(s)      0.00000
-	Calcite              0.98283
-
-	                 Relative
-	Element             moles
-	C                    0.98893
-	Ca                   1.00000
-	O                    2.99384
-	[13C]                0.01108
-	[18O]                0.00618
-
-----------------------------------User print-----------------------------------
-
-Calcite added:   2.7000e-002 
-
---------------------------------Solid solutions--------------------------------
-
-
-Solid solution                Component        Moles  Delta moles   Mole fract
-
-Calcite                                    5.00e-004
-                                Calcite    4.91e-004    4.91e-004    9.83e-001
-                          CaCO2[18O](s)    3.03e-006    3.03e-006    6.05e-003
-                          CaCO[18O]2(s)    6.21e-009    6.21e-009    1.24e-005
-                           CaC[18O]3(s)    4.25e-012    4.25e-012    8.50e-009
-                           Ca[13C]O3(s)    5.50e-006    5.50e-006    1.10e-002
-                      Ca[13C]O2[18O](s)    3.39e-008    3.39e-008    6.78e-005
-                      Ca[13C]O[18O]2(s)    6.96e-011    6.96e-011    1.39e-007
-                       Ca[13C][18O]3(s)    4.76e-014    4.76e-014    9.52e-011
-                           Ca[14C]O3(s)    6.12e-018    6.12e-018    1.22e-014
-                      Ca[14C]O2[18O](s)    3.77e-020    3.77e-020    7.53e-017
-                      Ca[14C]O[18O]2(s)    7.73e-023    7.73e-023    1.55e-019
-                       Ca[14C][18O]3(s)    5.29e-026    5.19e-026    1.06e-022
-
---------------------------------Isotope Ratios---------------------------------
-
-            Isotope Ratio	       Ratio	    Input Units
-
-     R(18O)              	1.99520e-003	        -4.9887  permil    
-     R(13C)              	1.11622e-002	        -1.6109  permil    
-     R(14C)              	1.23626e-014	         1.0513  pmc       
-     R(18O) H2O(l)       	1.99519e-003	        -4.9902  permil    
-     R(18O) OH-          	1.92123e-003	        -41.878  permil    
-     R(18O) H3O+         	2.04133e-003	         18.018  permil    
-     R(13C) CO2(aq)      	1.10823e-002	         -8.756  permil    
-     R(14C) CO2(aq)      	1.21861e-014	         1.0363  pmc       
-     R(18O) CO2(aq)      	2.07916e-003	         36.884  permil    
-     R(18O) HCO3-        	1.99519e-003	        -4.9902  permil    
-     R(13C) HCO3-        	1.11787e-002	       -0.13228  permil    
-     R(14C) HCO3-        	1.23991e-014	         1.0544  pmc       
-     R(18O) CO3-2        	1.99519e-003	        -4.9902  permil    
-     R(13C) CO3-2        	1.11627e-002	        -1.5672  permil    
-     R(14C) CO3-2        	1.23635e-014	         1.0514  pmc       
-     R(13C) CH4(aq)      	1.10823e-002	         -8.756  permil    
-     R(14C) CH4(aq)      	1.21861e-014	         1.0363  pmc       
-     R(18O) Calcite      	2.05264e-003	         23.656  permil    
-     R(13C) Calcite      	1.12009e-002	         1.8481  permil    
-     R(14C) Calcite      	1.24483e-014	         1.0586  pmc       
-
---------------------------------Isotope Alphas---------------------------------
-
-                                                              1000ln(Alpha)
-                                                         ----------------------
-     Isotope Ratio                   Solution alpha      Solution        25.0 C
-
-Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
-Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
-Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1  -4.3299e-012             0
-Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
-Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1  -1.5989e-009             0
-Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
-Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
-Alpha 13C CH4(aq)/CO2(aq)                         1   5.9952e-012             0
-Alpha 14C CH4(aq)/CO2(aq)                         1  -6.2172e-012             0
-Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
-Alpha 13C Calcite/CO2(aq)                    1.0107        10.641        10.641
-Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	C                5.840e-003  5.823e-003
-	Ca               2.451e-003  2.444e-003
-	[13C]            6.518e-005  6.499e-005
-	[14C]            7.219e-017  7.198e-017
-	[18O]            1.109e-001  1.106e-001
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   6.989      Charge balance
-                                       pe  =  -1.882      Adjusted to redox equilibrium
-                        Activity of water  =   0.998
-                           Ionic strength  =  7.138e-003
-                       Mass of water (kg)  =  9.971e-001
-                 Total alkalinity (eq/kg)  =  4.902e-003
-                       Total CO2 (mol/kg)  =  5.840e-003
-                      Temperature (deg C)  =  25.00
-                  Electrical balance (eq)  = -2.519e-015
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  28
-                                  Total H  = 1.110126e+002
-                                  Total O  = 5.540996e+001
-
-----------------------------Distribution of species----------------------------
-
-                                               Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
-
-   H3O+           1.111e-007  1.027e-007    -6.954    -6.989    -0.034     (0)  
-   OH-            1.063e-007  9.713e-008    -6.973    -7.013    -0.039     (0)  
-   H2O            5.556e+001  9.980e-001     1.745    -0.001     0.000     18.07
-C(-4)        3.517e-020
-   CH4            3.517e-020  3.523e-020   -19.454   -19.453     0.001     (0)  
-C(4)         5.840e-003
-   HCO3-          4.703e-003  4.303e-003    -2.328    -2.366    -0.039     (0)  
-   CO2            9.958e-004  9.974e-004    -3.002    -3.001     0.001     (0)  
-   CaHCO3+        9.932e-005  9.111e-005    -4.003    -4.040    -0.037     (0)  
-   HCO[18O]O-     9.384e-006  8.585e-006    -5.028    -5.066    -0.039     (0)  
-   HCO2[18O]-     9.384e-006  8.585e-006    -5.028    -5.066    -0.039     (0)  
-   HC[18O]O2-     9.384e-006  8.585e-006    -5.028    -5.066    -0.039     (0)  
-   CaCO3          5.460e-006  5.469e-006    -5.263    -5.262     0.001     (0)  
-   CO[18O]        4.141e-006  4.148e-006    -5.383    -5.382     0.001     (0)  
-   CO3-2          2.801e-006  1.962e-006    -5.553    -5.707    -0.155     (0)  
-   CaHCO2[18O]+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaCO2[18O]     3.268e-008  3.274e-008    -7.486    -7.485     0.001     (0)  
-   HC[18O]O[18O]-  1.872e-008  1.713e-008    -7.728    -7.766    -0.039     (0)  
-   HCO[18O]2-     1.872e-008  1.713e-008    -7.728    -7.766    -0.039     (0)  
-   HC[18O]2O-     1.872e-008  1.713e-008    -7.728    -7.766    -0.039     (0)  
-   CO2[18O]-2     1.677e-008  1.175e-008    -7.776    -7.930    -0.155     (0)  
-Ca           2.451e-003
-   Ca+2           2.345e-003  1.659e-003    -2.630    -2.780    -0.150     (0)  
-   CaHCO3+        9.932e-005  9.111e-005    -4.003    -4.040    -0.037     (0)  
-   CaCO3          5.460e-006  5.469e-006    -5.263    -5.262     0.001     (0)  
-   CaH[13C]O3+    1.110e-006  1.018e-006    -5.955    -5.992    -0.037     (0)  
-   CaHCO2[18O]+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   Ca[13C]O3      6.095e-008  6.105e-008    -7.215    -7.214     0.001     (0)  
-   CaCO2[18O]     3.268e-008  3.274e-008    -7.486    -7.485     0.001     (0)  
-H(0)         8.696e-014
-   H2             4.348e-014  4.355e-014   -13.362   -13.361     0.001     (0)  
-O(0)         0.000e+000
-   O2             0.000e+000  0.000e+000   -65.660   -65.660     0.001     (0)  
-   O[18O]         0.000e+000  0.000e+000   -68.059   -68.059     0.001     (0)  
-[13C](-4)    3.898e-022
-   [13C]H4        3.898e-022  3.904e-022   -21.409   -21.408     0.001     (0)  
-[13C](4)     6.518e-005
-   H[13C]O3-      5.258e-005  4.810e-005    -4.279    -4.318    -0.039     (0)  
-   [13C]O2        1.104e-005  1.105e-005    -4.957    -4.956     0.001     (0)  
-   CaH[13C]O3+    1.110e-006  1.018e-006    -5.955    -5.992    -0.037     (0)  
-   H[13C]O[18O]O-  1.049e-007  9.597e-008    -6.979    -7.018    -0.039     (0)  
-   H[13C]O2[18O]-  1.049e-007  9.597e-008    -6.979    -7.018    -0.039     (0)  
-   H[13C][18O]O2-  1.049e-007  9.597e-008    -6.979    -7.018    -0.039     (0)  
-   Ca[13C]O3      6.095e-008  6.105e-008    -7.215    -7.214     0.001     (0)  
-   [13C]O[18O]    4.589e-008  4.597e-008    -7.338    -7.338     0.001     (0)  
-   [13C]O3-2      3.127e-008  2.190e-008    -7.505    -7.659    -0.155     (0)  
-   CaH[13C]O2[18O]+  2.215e-009  2.032e-009    -8.655    -8.692    -0.037     (0)  
-   CaH[13C]O[18O]O+  2.215e-009  2.032e-009    -8.655    -8.692    -0.037     (0)  
-   CaH[13C][18O]O2+  2.215e-009  2.032e-009    -8.655    -8.692    -0.037     (0)  
-   Ca[13C]O2[18O]  3.648e-010  3.654e-010    -9.438    -9.437     0.001     (0)  
-   H[13C][18O]O[18O]-  2.093e-010  1.915e-010    -9.679    -9.718    -0.039     (0)  
-   H[13C][18O]2O-  2.093e-010  1.915e-010    -9.679    -9.718    -0.039     (0)  
-   H[13C]O[18O]2-  2.093e-010  1.915e-010    -9.679    -9.718    -0.039     (0)  
-   [13C]O2[18O]-2  1.872e-010  1.311e-010    -9.728    -9.882    -0.155     (0)  
-[14C](-4)    4.286e-034
-   [14C]H4        4.286e-034  4.293e-034   -33.368   -33.367     0.001     (0)  
-[14C](4)     7.219e-017
-   H[14C]O3-      5.832e-017  5.335e-017   -16.234   -16.273    -0.039     (0)  
-   [14C]O2        1.213e-017  1.215e-017   -16.916   -16.915     0.001     (0)  
-   CaH[14C]O3+    1.231e-018  1.130e-018   -17.910   -17.947    -0.037     (0)  
-   H[14C][18O]O2-  1.164e-019  1.065e-019   -18.934   -18.973    -0.039     (0)  
-   H[14C]O[18O]O-  1.164e-019  1.065e-019   -18.934   -18.973    -0.039     (0)  
-   H[14C]O2[18O]-  1.164e-019  1.065e-019   -18.934   -18.973    -0.039     (0)  
-   Ca[14C]O3      6.751e-020  6.762e-020   -19.171   -19.170     0.001     (0)  
-   [14C]O[18O]    5.046e-020  5.054e-020   -19.297   -19.296     0.001     (0)  
-   [14C]O3-2      3.463e-020  2.426e-020   -19.461   -19.615    -0.155     (0)  
-   CaH[14C]O2[18O]+  2.457e-021  2.254e-021   -20.610   -20.647    -0.037     (0)  
-   CaH[14C][18O]O2+  2.457e-021  2.254e-021   -20.610   -20.647    -0.037     (0)  
-   CaH[14C]O[18O]O+  2.457e-021  2.254e-021   -20.610   -20.647    -0.037     (0)  
-   Ca[14C]O2[18O]  4.041e-022  4.048e-022   -21.394   -21.393     0.001     (0)  
-   H[14C][18O]2O-  2.322e-022  2.124e-022   -21.634   -21.673    -0.039     (0)  
-   H[14C][18O]O[18O]-  2.322e-022  2.124e-022   -21.634   -21.673    -0.039     (0)  
-   H[14C]O[18O]2-  2.322e-022  2.124e-022   -21.634   -21.673    -0.039     (0)  
-   [14C]O2[18O]-2  2.073e-022  1.452e-022   -21.683   -21.838    -0.155     (0)  
-[18O](-2)    1.109e-001
-   H2[18O]        1.108e-001  1.991e-003    -0.955    -2.701    -1.746     (0)  
-   HCO2[18O]-     9.384e-006  8.585e-006    -5.028    -5.066    -0.039     (0)  
-   HC[18O]O2-     9.384e-006  8.585e-006    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-     9.384e-006  8.585e-006    -5.028    -5.066    -0.039     (0)  
-   CO[18O]        4.141e-006  4.148e-006    -5.383    -5.382     0.001     (0)  
-   CaHCO2[18O]+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-[18O](0)     0.000e+000
-   O[18O]         0.000e+000  0.000e+000   -68.059   -68.059     0.001     (0)  
-   [18O]2         0.000e+000  0.000e+000   -71.061   -71.060     0.001     (0)  
-
-------------------------------Saturation indices-------------------------------
-
-	Phase               SI   log IAP   log K(298 K,   1 atm)
-
-	[13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
-	[13C]H4(g)      -18.55    -21.41   -2.86  [13C]H4
-	[13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
-	[13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
-	[14C][18O]2(g)  -20.81    -22.32   -1.50  [14C][18O]2
-	[14C]H4(g)      -30.51    -33.37   -2.86  [14C]H4
-	[14C]O2(g)      -15.45    -16.92   -1.47  [14C]O2
-	[14C]O[18O](g)  -17.83    -19.62   -1.79  [14C]O[18O]
-	[18O]2(g)       -68.77    -71.06   -2.29  [18O]2
-	C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
-	Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
-	Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
-	Ca[13C]O3(s)     -1.96      6.24    8.20  Ca[13C]O3
-	Ca[13C]O[18O]2(s)  -6.86      0.84    7.69  Ca[13C]O[18O]2
-	Ca[14C][18O]3(s) -21.98    -13.82    8.15  Ca[14C][18O]3
-	Ca[14C]O2[18O](s) -16.12     -8.42    7.70  Ca[14C]O2[18O]
-	Ca[14C]O3(s)    -13.91     -5.72    8.19  Ca[14C]O3
-	Ca[14C]O[18O]2(s) -18.81    -11.12    7.69  Ca[14C]O[18O]2
-	CaC[18O]3(s)     -8.07      0.09    8.16  CaC[18O]3
-	CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
-	CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
-	Calcite          -0.01     -8.49   -8.48  CaCO3
-	CH4(g)          -16.59    -19.45   -2.86  CH4
-	CO2(g)           -1.53     -3.00   -1.47  CO2
-	CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-	H2(g)           -10.21    -13.36   -3.15  H2
-	H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
-	H2O(g)           -1.51     -0.00    1.51  H2O
-	O2(g)           -62.77    -65.66   -2.89  O2
-	O[18O](g)       -65.47    -68.36   -2.89  O[18O]
-
-
-------------------
-End of simulation.
-------------------
-
--------------------------------------
-Reading input data for simulation 62.
--------------------------------------
-
-	USE solution 1	
-	USE solid_solution 1	
-	USE reaction 1	
-	SAVE solution 1	        
-	END	
------------------------------------------
-Beginning of batch-reaction calculations.
------------------------------------------
-
-Reaction step 1.
-
-Using solution 1.	Solution after simulation 61.
-Using solid solution assemblage 1.	With [14C]
-Using reaction 1.	
-
-Reaction 1.	
-
-	 5.000e-004 moles of the following reaction have been added:
-
-	                 Relative
-	Reactant            moles
-
-	CaCO2[18O](s)        0.00608
-	CaCO[18O]2(s)        0.00001
-	CaC[18O]3(s)         0.00000
-	Ca[13C]O2[18O](s)      0.00007
-	Ca[13C]O3(s)         0.01101
-	Ca[13C]O[18O]2(s)      0.00000
-	Ca[13C][18O]3(s)      0.00000
-	Calcite              0.98283
-
-	                 Relative
-	Element             moles
-	C                    0.98893
-	Ca                   1.00000
-	O                    2.99384
-	[13C]                0.01108
-	[18O]                0.00618
-
-----------------------------------User print-----------------------------------
-
-Calcite added:   2.7500e-002 
-
---------------------------------Solid solutions--------------------------------
-
-
-Solid solution                Component        Moles  Delta moles   Mole fract
-
-Calcite                                    5.00e-004
-                                Calcite    4.91e-004    4.91e-004    9.83e-001
-                          CaCO2[18O](s)    3.03e-006    3.03e-006    6.05e-003
-                          CaCO[18O]2(s)    6.21e-009    6.21e-009    1.24e-005
-                           CaC[18O]3(s)    4.25e-012    4.25e-012    8.50e-009
-                           Ca[13C]O3(s)    5.50e-006    5.50e-006    1.10e-002
-                      Ca[13C]O2[18O](s)    3.39e-008    3.39e-008    6.78e-005
-                      Ca[13C]O[18O]2(s)    6.96e-011    6.96e-011    1.39e-007
-                       Ca[13C][18O]3(s)    4.76e-014    4.76e-014    9.52e-011
-                           Ca[14C]O3(s)    5.64e-018    5.64e-018    1.13e-014
-                      Ca[14C]O2[18O](s)    3.47e-020    3.47e-020    6.94e-017
-                      Ca[14C]O[18O]2(s)    7.12e-023    7.12e-023    1.42e-019
-                       Ca[14C][18O]3(s)    4.87e-026    4.77e-026    9.75e-023
-
---------------------------------Isotope Ratios---------------------------------
-
-            Isotope Ratio	       Ratio	    Input Units
-
-     R(18O)              	1.99520e-003	        -4.9886  permil    
-     R(13C)              	1.11624e-002	        -1.5934  permil    
-     R(14C)              	1.13888e-014	        0.96852  pmc       
-     R(18O) H2O(l)       	1.99519e-003	        -4.9901  permil    
-     R(18O) OH-          	1.92123e-003	        -41.877  permil    
-     R(18O) H3O+         	2.04133e-003	         18.018  permil    
-     R(13C) CO2(aq)      	1.10825e-002	        -8.7386  permil    
-     R(14C) CO2(aq)      	1.12262e-014	         0.9547  pmc       
-     R(18O) CO2(aq)      	2.07916e-003	         36.884  permil    
-     R(18O) HCO3-        	1.99519e-003	        -4.9901  permil    
-     R(13C) HCO3-        	1.11789e-002	       -0.11474  permil    
-     R(14C) HCO3-        	1.14224e-014	        0.97139  pmc       
-     R(18O) CO3-2        	1.99519e-003	        -4.9901  permil    
-     R(13C) CO3-2        	1.11629e-002	        -1.5497  permil    
-     R(14C) CO3-2        	1.13896e-014	         0.9686  pmc       
-     R(13C) CH4(aq)      	1.10825e-002	        -8.7386  permil    
-     R(14C) CH4(aq)      	1.12262e-014	         0.9547  pmc       
-     R(18O) Calcite      	2.05264e-003	         23.656  permil    
-     R(13C) Calcite      	1.12011e-002	         1.8657  permil    
-     R(14C) Calcite      	1.14677e-014	        0.97524  pmc       
-
---------------------------------Isotope Alphas---------------------------------
-
-                                                              1000ln(Alpha)
-                                                         ----------------------
-     Isotope Ratio                   Solution alpha      Solution        25.0 C
-
-Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
-Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
-Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1  -1.7764e-012             0
-Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
-Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1  -1.7324e-009             0
-Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
-Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
-Alpha 13C CH4(aq)/CO2(aq)                         1   6.2172e-012             0
-Alpha 14C CH4(aq)/CO2(aq)                         1   1.4655e-011             0
-Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
-Alpha 13C Calcite/CO2(aq)                    1.0107        10.641        10.641
-Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	C                5.840e-003  5.823e-003
-	Ca               2.451e-003  2.444e-003
-	[13C]            6.519e-005  6.500e-005
-	[14C]            6.651e-017  6.631e-017
-	[18O]            1.109e-001  1.106e-001
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   6.989      Charge balance
-                                       pe  =  -1.730      Adjusted to redox equilibrium
-                        Activity of water  =   0.998
-                           Ionic strength  =  7.138e-003
-                       Mass of water (kg)  =  9.971e-001
-                 Total alkalinity (eq/kg)  =  4.902e-003
-                       Total CO2 (mol/kg)  =  5.840e-003
-                      Temperature (deg C)  =  25.00
-                  Electrical balance (eq)  = -2.509e-015
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  33
-                                  Total H  = 1.110126e+002
-                                  Total O  = 5.540996e+001
-
-----------------------------Distribution of species----------------------------
-
-                                               Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
-
-   H3O+           1.111e-007  1.027e-007    -6.954    -6.989    -0.034     (0)  
-   OH-            1.063e-007  9.713e-008    -6.973    -7.013    -0.039     (0)  
-   H2O            5.556e+001  9.980e-001     1.745    -0.001     0.000     18.07
-C(-4)        2.140e-021
-   CH4            2.140e-021  2.144e-021   -20.670   -20.669     0.001     (0)  
-C(4)         5.840e-003
-   HCO3-          4.703e-003  4.303e-003    -2.328    -2.366    -0.039     (0)  
-   CO2            9.958e-004  9.974e-004    -3.002    -3.001     0.001     (0)  
-   CaHCO3+        9.932e-005  9.111e-005    -4.003    -4.040    -0.037     (0)  
-   HCO2[18O]-     9.384e-006  8.585e-006    -5.028    -5.066    -0.039     (0)  
-   HC[18O]O2-     9.384e-006  8.585e-006    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-     9.384e-006  8.585e-006    -5.028    -5.066    -0.039     (0)  
-   CaCO3          5.460e-006  5.469e-006    -5.263    -5.262     0.001     (0)  
-   CO[18O]        4.141e-006  4.148e-006    -5.383    -5.382     0.001     (0)  
-   CO3-2          2.801e-006  1.962e-006    -5.553    -5.707    -0.155     (0)  
-   CaHCO2[18O]+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaCO2[18O]     3.268e-008  3.274e-008    -7.486    -7.485     0.001     (0)  
-   HC[18O]O[18O]-  1.872e-008  1.713e-008    -7.728    -7.766    -0.039     (0)  
-   HCO[18O]2-     1.872e-008  1.713e-008    -7.728    -7.766    -0.039     (0)  
-   HC[18O]2O-     1.872e-008  1.713e-008    -7.728    -7.766    -0.039     (0)  
-   CO2[18O]-2     1.677e-008  1.175e-008    -7.776    -7.930    -0.155     (0)  
-Ca           2.451e-003
-   Ca+2           2.345e-003  1.659e-003    -2.630    -2.780    -0.150     (0)  
-   CaHCO3+        9.932e-005  9.111e-005    -4.003    -4.040    -0.037     (0)  
-   CaCO3          5.460e-006  5.469e-006    -5.263    -5.262     0.001     (0)  
-   CaH[13C]O3+    1.110e-006  1.019e-006    -5.955    -5.992    -0.037     (0)  
-   CaHCO2[18O]+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   Ca[13C]O3      6.095e-008  6.105e-008    -7.215    -7.214     0.001     (0)  
-   CaCO2[18O]     3.268e-008  3.274e-008    -7.486    -7.485     0.001     (0)  
-H(0)         4.319e-014
-   H2             2.160e-014  2.163e-014   -13.666   -13.665     0.001     (0)  
-O(0)         0.000e+000
-   O2             0.000e+000  0.000e+000   -65.053   -65.052     0.001     (0)  
-   O[18O]         0.000e+000  0.000e+000   -67.452   -67.451     0.001     (0)  
-[13C](-4)    2.372e-023
-   [13C]H4        2.372e-023  2.376e-023   -22.625   -22.624     0.001     (0)  
-[13C](4)     6.519e-005
-   H[13C]O3-      5.258e-005  4.810e-005    -4.279    -4.318    -0.039     (0)  
-   [13C]O2        1.104e-005  1.105e-005    -4.957    -4.956     0.001     (0)  
-   CaH[13C]O3+    1.110e-006  1.019e-006    -5.955    -5.992    -0.037     (0)  
-   H[13C]O2[18O]-  1.049e-007  9.598e-008    -6.979    -7.018    -0.039     (0)  
-   H[13C][18O]O2-  1.049e-007  9.598e-008    -6.979    -7.018    -0.039     (0)  
-   H[13C]O[18O]O-  1.049e-007  9.598e-008    -6.979    -7.018    -0.039     (0)  
-   Ca[13C]O3      6.095e-008  6.105e-008    -7.215    -7.214     0.001     (0)  
-   [13C]O[18O]    4.589e-008  4.597e-008    -7.338    -7.338     0.001     (0)  
-   [13C]O3-2      3.127e-008  2.191e-008    -7.505    -7.659    -0.155     (0)  
-   CaH[13C]O[18O]O+  2.215e-009  2.032e-009    -8.655    -8.692    -0.037     (0)  
-   CaH[13C][18O]O2+  2.215e-009  2.032e-009    -8.655    -8.692    -0.037     (0)  
-   CaH[13C]O2[18O]+  2.215e-009  2.032e-009    -8.655    -8.692    -0.037     (0)  
-   Ca[13C]O2[18O]  3.648e-010  3.654e-010    -9.438    -9.437     0.001     (0)  
-   H[13C][18O]O[18O]-  2.093e-010  1.915e-010    -9.679    -9.718    -0.039     (0)  
-   H[13C][18O]2O-  2.093e-010  1.915e-010    -9.679    -9.718    -0.039     (0)  
-   H[13C]O[18O]2-  2.093e-010  1.915e-010    -9.679    -9.718    -0.039     (0)  
-   [13C]O2[18O]-2  1.872e-010  1.311e-010    -9.728    -9.882    -0.155     (0)  
-[14C](-4)    2.403e-035
-   [14C]H4        2.403e-035  2.407e-035   -34.619   -34.619     0.001     (0)  
-[14C](4)     6.651e-017
-   H[14C]O3-      5.372e-017  4.915e-017   -16.270   -16.308    -0.039     (0)  
-   [14C]O2        1.118e-017  1.120e-017   -16.952   -16.951     0.001     (0)  
-   CaH[14C]O3+    1.134e-018  1.041e-018   -17.945   -17.983    -0.037     (0)  
-   H[14C][18O]O2-  1.072e-019  9.807e-020   -18.970   -19.008    -0.039     (0)  
-   H[14C]O[18O]O-  1.072e-019  9.807e-020   -18.970   -19.008    -0.039     (0)  
-   H[14C]O2[18O]-  1.072e-019  9.807e-020   -18.970   -19.008    -0.039     (0)  
-   Ca[14C]O3      6.219e-020  6.230e-020   -19.206   -19.206     0.001     (0)  
-   [14C]O[18O]    4.649e-020  4.656e-020   -19.333   -19.332     0.001     (0)  
-   [14C]O3-2      3.190e-020  2.235e-020   -19.496   -19.651    -0.155     (0)  
-   CaH[14C]O2[18O]+  2.264e-021  2.076e-021   -20.645   -20.683    -0.037     (0)  
-   CaH[14C][18O]O2+  2.264e-021  2.076e-021   -20.645   -20.683    -0.037     (0)  
-   CaH[14C]O[18O]O+  2.264e-021  2.076e-021   -20.645   -20.683    -0.037     (0)  
-   Ca[14C]O2[18O]  3.723e-022  3.729e-022   -21.429   -21.428     0.001     (0)  
-   H[14C][18O]O[18O]-  2.139e-022  1.957e-022   -21.670   -21.708    -0.039     (0)  
-   H[14C]O[18O]2-  2.139e-022  1.957e-022   -21.670   -21.708    -0.039     (0)  
-   H[14C][18O]2O-  2.139e-022  1.957e-022   -21.670   -21.708    -0.039     (0)  
-   [14C]O2[18O]-2  1.910e-022  1.338e-022   -21.719   -21.874    -0.155     (0)  
-[18O](-2)    1.109e-001
-   H2[18O]        1.108e-001  1.991e-003    -0.955    -2.701    -1.746     (0)  
-   HCO2[18O]-     9.384e-006  8.585e-006    -5.028    -5.066    -0.039     (0)  
-   HC[18O]O2-     9.384e-006  8.585e-006    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-     9.384e-006  8.585e-006    -5.028    -5.066    -0.039     (0)  
-   CO[18O]        4.141e-006  4.148e-006    -5.383    -5.382     0.001     (0)  
-   CaHCO2[18O]+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-[18O](0)     0.000e+000
-   O[18O]         0.000e+000  0.000e+000   -67.452   -67.451     0.001     (0)  
-   [18O]2         0.000e+000  0.000e+000   -70.453   -70.452     0.001     (0)  
-
-------------------------------Saturation indices-------------------------------
-
-	Phase               SI   log IAP   log K(298 K,   1 atm)
-
-	[13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
-	[13C]H4(g)      -19.76    -22.62   -2.86  [13C]H4
-	[13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
-	[13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
-	[14C][18O]2(g)  -20.85    -22.35   -1.50  [14C][18O]2
-	[14C]H4(g)      -31.76    -34.62   -2.86  [14C]H4
-	[14C]O2(g)      -15.48    -16.95   -1.47  [14C]O2
-	[14C]O[18O](g)  -17.86    -19.65   -1.79  [14C]O[18O]
-	[18O]2(g)       -68.16    -70.45   -2.29  [18O]2
-	C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
-	Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
-	Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
-	Ca[13C]O3(s)     -1.96      6.24    8.20  Ca[13C]O3
-	Ca[13C]O[18O]2(s)  -6.86      0.84    7.69  Ca[13C]O[18O]2
-	Ca[14C][18O]3(s) -22.01    -13.86    8.15  Ca[14C][18O]3
-	Ca[14C]O2[18O](s) -16.16     -8.46    7.70  Ca[14C]O2[18O]
-	Ca[14C]O3(s)    -13.95     -5.76    8.19  Ca[14C]O3
-	Ca[14C]O[18O]2(s) -18.85    -11.16    7.69  Ca[14C]O[18O]2
-	CaC[18O]3(s)     -8.07      0.09    8.16  CaC[18O]3
-	CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
-	CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
-	Calcite          -0.01     -8.49   -8.48  CaCO3
-	CH4(g)          -17.81    -20.67   -2.86  CH4
-	CO2(g)           -1.53     -3.00   -1.47  CO2
-	CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-	H2(g)           -10.51    -13.66   -3.15  H2
-	H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
-	H2O(g)           -1.51     -0.00    1.51  H2O
-	O2(g)           -62.16    -65.05   -2.89  O2
-	O[18O](g)       -64.86    -67.75   -2.89  O[18O]
-
-
-------------------
-End of simulation.
-------------------
-
--------------------------------------
-Reading input data for simulation 63.
--------------------------------------
-
-	USE solution 1	
-	USE solid_solution 1	
-	USE reaction 1	
-	SAVE solution 1	        
-	END	
------------------------------------------
-Beginning of batch-reaction calculations.
------------------------------------------
-
-Reaction step 1.
-
-Using solution 1.	Solution after simulation 62.
-Using solid solution assemblage 1.	With [14C]
-Using reaction 1.	
-
-Reaction 1.	
-
-	 5.000e-004 moles of the following reaction have been added:
-
-	                 Relative
-	Reactant            moles
-
-	CaCO2[18O](s)        0.00608
-	CaCO[18O]2(s)        0.00001
-	CaC[18O]3(s)         0.00000
-	Ca[13C]O2[18O](s)      0.00007
-	Ca[13C]O3(s)         0.01101
-	Ca[13C]O[18O]2(s)      0.00000
-	Ca[13C][18O]3(s)      0.00000
-	Calcite              0.98283
-
-	                 Relative
-	Element             moles
-	C                    0.98893
-	Ca                   1.00000
-	O                    2.99384
-	[13C]                0.01108
-	[18O]                0.00618
-
-----------------------------------User print-----------------------------------
-
-Calcite added:   2.8000e-002 
-
---------------------------------Solid solutions--------------------------------
-
-
-Solid solution                Component        Moles  Delta moles   Mole fract
-
-Calcite                                    5.00e-004
-                                Calcite    4.91e-004    4.91e-004    9.83e-001
-                          CaCO2[18O](s)    3.03e-006    3.03e-006    6.05e-003
-                          CaCO[18O]2(s)    6.21e-009    6.21e-009    1.24e-005
-                           CaC[18O]3(s)    4.25e-012    4.25e-012    8.50e-009
-                           Ca[13C]O3(s)    5.50e-006    5.50e-006    1.10e-002
-                      Ca[13C]O2[18O](s)    3.39e-008    3.39e-008    6.78e-005
-                      Ca[13C]O[18O]2(s)    6.96e-011    6.96e-011    1.39e-007
-                       Ca[13C][18O]3(s)    4.76e-014    4.76e-014    9.52e-011
-                           Ca[14C]O3(s)    5.19e-018    5.19e-018    1.04e-014
-                      Ca[14C]O2[18O](s)    3.20e-020    3.20e-020    6.39e-017
-                      Ca[14C]O[18O]2(s)    6.56e-023    6.56e-023    1.31e-019
-                       Ca[14C][18O]3(s)    4.49e-026    4.39e-026    8.98e-023
-
---------------------------------Isotope Ratios---------------------------------
-
-            Isotope Ratio	       Ratio	    Input Units
-
-     R(18O)              	1.99520e-003	        -4.9885  permil    
-     R(13C)              	1.11626e-002	        -1.5773  permil    
-     R(14C)              	1.04916e-014	        0.89223  pmc       
-     R(18O) H2O(l)       	1.99519e-003	          -4.99  permil    
-     R(18O) OH-          	1.92123e-003	        -41.877  permil    
-     R(18O) H3O+         	2.04133e-003	         18.018  permil    
-     R(13C) CO2(aq)      	1.10827e-002	        -8.7226  permil    
-     R(14C) CO2(aq)      	1.03419e-014	         0.8795  pmc       
-     R(18O) CO2(aq)      	2.07916e-003	         36.884  permil    
-     R(18O) HCO3-        	1.99519e-003	          -4.99  permil    
-     R(13C) HCO3-        	1.11791e-002	      -0.098584  permil    
-     R(14C) HCO3-        	1.05226e-014	        0.89487  pmc       
-     R(18O) CO3-2        	1.99519e-003	          -4.99  permil    
-     R(13C) CO3-2        	1.11631e-002	        -1.5335  permil    
-     R(14C) CO3-2        	1.04925e-014	         0.8923  pmc       
-     R(13C) CH4(aq)      	1.10827e-002	        -8.7226  permil    
-     R(14C) CH4(aq)      	1.03419e-014	         0.8795  pmc       
-     R(18O) Calcite      	2.05264e-003	         23.656  permil    
-     R(13C) Calcite      	1.12012e-002	         1.8819  permil    
-     R(14C) Calcite      	1.05644e-014	        0.89842  pmc       
-
---------------------------------Isotope Alphas---------------------------------
-
-                                                              1000ln(Alpha)
-                                                         ----------------------
-     Isotope Ratio                   Solution alpha      Solution        25.0 C
-
-Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
-Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
-Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1  -2.7756e-012             0
-Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
-Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1  -1.7732e-009             0
-Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
-Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
-Alpha 13C CH4(aq)/CO2(aq)                         1    5.107e-012             0
-Alpha 14C CH4(aq)/CO2(aq)                         1    4.885e-012             0
-Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
-Alpha 13C Calcite/CO2(aq)                    1.0107        10.641        10.641
-Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	C                5.840e-003  5.823e-003
-	Ca               2.451e-003  2.444e-003
-	[13C]            6.519e-005  6.500e-005
-	[14C]            6.127e-017  6.109e-017
-	[18O]            1.109e-001  1.106e-001
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   6.989      Charge balance
-                                       pe  =  -1.472      Adjusted to redox equilibrium
-                        Activity of water  =   0.998
-                           Ionic strength  =  7.138e-003
-                       Mass of water (kg)  =  9.971e-001
-                 Total alkalinity (eq/kg)  =  4.902e-003
-                       Total CO2 (mol/kg)  =  5.840e-003
-                      Temperature (deg C)  =  25.00
-                  Electrical balance (eq)  = -2.513e-015
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  22
-                                  Total H  = 1.110126e+002
-                                  Total O  = 5.540996e+001
-
-----------------------------Distribution of species----------------------------
-
-                                               Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
-
-   H3O+           1.111e-007  1.027e-007    -6.954    -6.989    -0.034     (0)  
-   OH-            1.063e-007  9.713e-008    -6.973    -7.013    -0.039     (0)  
-   H2O            5.556e+001  9.980e-001     1.745    -0.001     0.000     18.07
-C(-4)        1.845e-023
-   CH4            1.845e-023  1.848e-023   -22.734   -22.733     0.001     (0)  
-C(4)         5.840e-003
-   HCO3-          4.703e-003  4.303e-003    -2.328    -2.366    -0.039     (0)  
-   CO2            9.958e-004  9.974e-004    -3.002    -3.001     0.001     (0)  
-   CaHCO3+        9.932e-005  9.111e-005    -4.003    -4.040    -0.037     (0)  
-   HC[18O]O2-     9.384e-006  8.585e-006    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-     9.384e-006  8.585e-006    -5.028    -5.066    -0.039     (0)  
-   HCO2[18O]-     9.384e-006  8.585e-006    -5.028    -5.066    -0.039     (0)  
-   CaCO3          5.460e-006  5.469e-006    -5.263    -5.262     0.001     (0)  
-   CO[18O]        4.141e-006  4.148e-006    -5.383    -5.382     0.001     (0)  
-   CO3-2          2.801e-006  1.962e-006    -5.553    -5.707    -0.155     (0)  
-   CaHCO2[18O]+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaCO2[18O]     3.268e-008  3.274e-008    -7.486    -7.485     0.001     (0)  
-   HC[18O]O[18O]-  1.872e-008  1.713e-008    -7.728    -7.766    -0.039     (0)  
-   HCO[18O]2-     1.872e-008  1.713e-008    -7.728    -7.766    -0.039     (0)  
-   HC[18O]2O-     1.872e-008  1.713e-008    -7.728    -7.766    -0.039     (0)  
-   CO2[18O]-2     1.677e-008  1.175e-008    -7.776    -7.930    -0.155     (0)  
-Ca           2.451e-003
-   Ca+2           2.345e-003  1.659e-003    -2.630    -2.780    -0.150     (0)  
-   CaHCO3+        9.932e-005  9.111e-005    -4.003    -4.040    -0.037     (0)  
-   CaCO3          5.460e-006  5.469e-006    -5.263    -5.262     0.001     (0)  
-   CaH[13C]O3+    1.110e-006  1.019e-006    -5.955    -5.992    -0.037     (0)  
-   CaHCO2[18O]+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   Ca[13C]O3      6.096e-008  6.106e-008    -7.215    -7.214     0.001     (0)  
-   CaCO2[18O]     3.268e-008  3.274e-008    -7.486    -7.485     0.001     (0)  
-H(0)         1.316e-014
-   H2             6.580e-015  6.591e-015   -14.182   -14.181     0.001     (0)  
-O(0)         0.000e+000
-   O2             0.000e+000  0.000e+000   -64.020   -64.020     0.001     (0)  
-   O[18O]         0.000e+000  0.000e+000   -66.419   -66.419     0.001     (0)  
-[13C](-4)    2.045e-025
-   [13C]H4        2.045e-025  2.048e-025   -24.689   -24.689     0.001     (0)  
-[13C](4)     6.519e-005
-   H[13C]O3-      5.258e-005  4.810e-005    -4.279    -4.318    -0.039     (0)  
-   [13C]O2        1.104e-005  1.105e-005    -4.957    -4.956     0.001     (0)  
-   CaH[13C]O3+    1.110e-006  1.019e-006    -5.955    -5.992    -0.037     (0)  
-   H[13C][18O]O2-  1.049e-007  9.598e-008    -6.979    -7.018    -0.039     (0)  
-   H[13C]O[18O]O-  1.049e-007  9.598e-008    -6.979    -7.018    -0.039     (0)  
-   H[13C]O2[18O]-  1.049e-007  9.598e-008    -6.979    -7.018    -0.039     (0)  
-   Ca[13C]O3      6.096e-008  6.106e-008    -7.215    -7.214     0.001     (0)  
-   [13C]O[18O]    4.589e-008  4.597e-008    -7.338    -7.338     0.001     (0)  
-   [13C]O3-2      3.127e-008  2.191e-008    -7.505    -7.659    -0.155     (0)  
-   CaH[13C][18O]O2+  2.215e-009  2.032e-009    -8.655    -8.692    -0.037     (0)  
-   CaH[13C]O2[18O]+  2.215e-009  2.032e-009    -8.655    -8.692    -0.037     (0)  
-   CaH[13C]O[18O]O+  2.215e-009  2.032e-009    -8.655    -8.692    -0.037     (0)  
-   Ca[13C]O2[18O]  3.649e-010  3.655e-010    -9.438    -9.437     0.001     (0)  
-   H[13C][18O]O[18O]-  2.093e-010  1.915e-010    -9.679    -9.718    -0.039     (0)  
-   H[13C][18O]2O-  2.093e-010  1.915e-010    -9.679    -9.718    -0.039     (0)  
-   H[13C]O[18O]2-  2.093e-010  1.915e-010    -9.679    -9.718    -0.039     (0)  
-   [13C]O2[18O]-2  1.872e-010  1.311e-010    -9.728    -9.882    -0.155     (0)  
-[14C](-4)    1.908e-037
-   [14C]H4        1.908e-037  1.911e-037   -36.719   -36.719     0.001     (0)  
-[14C](4)     6.127e-017
-   H[14C]O3-      4.949e-017  4.528e-017   -16.305   -16.344    -0.039     (0)  
-   [14C]O2        1.030e-017  1.032e-017   -16.987   -16.987     0.001     (0)  
-   CaH[14C]O3+    1.045e-018  9.587e-019   -17.981   -18.018    -0.037     (0)  
-   H[14C][18O]O2-  9.875e-020  9.034e-020   -19.005   -19.044    -0.039     (0)  
-   H[14C]O[18O]O-  9.875e-020  9.034e-020   -19.005   -19.044    -0.039     (0)  
-   H[14C]O2[18O]-  9.875e-020  9.034e-020   -19.005   -19.044    -0.039     (0)  
-   Ca[14C]O3      5.729e-020  5.739e-020   -19.242   -19.241     0.001     (0)  
-   [14C]O[18O]    4.282e-020  4.289e-020   -19.368   -19.368     0.001     (0)  
-   [14C]O3-2      2.939e-020  2.059e-020   -19.532   -19.686    -0.155     (0)  
-   CaH[14C]O2[18O]+  2.085e-021  1.913e-021   -20.681   -20.718    -0.037     (0)  
-   CaH[14C][18O]O2+  2.085e-021  1.913e-021   -20.681   -20.718    -0.037     (0)  
-   CaH[14C]O[18O]O+  2.085e-021  1.913e-021   -20.681   -20.718    -0.037     (0)  
-   Ca[14C]O2[18O]  3.429e-022  3.435e-022   -21.465   -21.464     0.001     (0)  
-   H[14C]O[18O]2-  1.970e-022  1.802e-022   -21.705   -21.744    -0.039     (0)  
-   H[14C][18O]2O-  1.970e-022  1.802e-022   -21.705   -21.744    -0.039     (0)  
-   H[14C][18O]O[18O]-  1.970e-022  1.802e-022   -21.705   -21.744    -0.039     (0)  
-   [14C]O2[18O]-2  1.759e-022  1.232e-022   -21.755   -21.909    -0.155     (0)  
-[18O](-2)    1.109e-001
-   H2[18O]        1.108e-001  1.991e-003    -0.955    -2.701    -1.746     (0)  
-   HCO2[18O]-     9.384e-006  8.585e-006    -5.028    -5.066    -0.039     (0)  
-   HC[18O]O2-     9.384e-006  8.585e-006    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-     9.384e-006  8.585e-006    -5.028    -5.066    -0.039     (0)  
-   CO[18O]        4.141e-006  4.148e-006    -5.383    -5.382     0.001     (0)  
-   CaHCO2[18O]+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-[18O](0)     0.000e+000
-   O[18O]         0.000e+000  0.000e+000   -66.419   -66.419     0.001     (0)  
-   [18O]2         0.000e+000  0.000e+000   -69.420   -69.420     0.001     (0)  
-
-------------------------------Saturation indices-------------------------------
-
-	Phase               SI   log IAP   log K(298 K,   1 atm)
-
-	[13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
-	[13C]H4(g)      -21.83    -24.69   -2.86  [13C]H4
-	[13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
-	[13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
-	[14C][18O]2(g)  -20.88    -22.39   -1.50  [14C][18O]2
-	[14C]H4(g)      -33.86    -36.72   -2.86  [14C]H4
-	[14C]O2(g)      -15.52    -16.99   -1.47  [14C]O2
-	[14C]O[18O](g)  -17.90    -19.69   -1.79  [14C]O[18O]
-	[18O]2(g)       -67.13    -69.42   -2.29  [18O]2
-	C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
-	Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
-	Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
-	Ca[13C]O3(s)     -1.96      6.24    8.20  Ca[13C]O3
-	Ca[13C]O[18O]2(s)  -6.86      0.84    7.69  Ca[13C]O[18O]2
-	Ca[14C][18O]3(s) -22.05    -13.89    8.15  Ca[14C][18O]3
-	Ca[14C]O2[18O](s) -16.19     -8.49    7.70  Ca[14C]O2[18O]
-	Ca[14C]O3(s)    -13.98     -5.79    8.19  Ca[14C]O3
-	Ca[14C]O[18O]2(s) -18.88    -11.19    7.69  Ca[14C]O[18O]2
-	CaC[18O]3(s)     -8.07      0.09    8.16  CaC[18O]3
-	CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
-	CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
-	Calcite          -0.01     -8.49   -8.48  CaCO3
-	CH4(g)          -19.87    -22.73   -2.86  CH4
-	CO2(g)           -1.53     -3.00   -1.47  CO2
-	CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-	H2(g)           -11.03    -14.18   -3.15  H2
-	H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
-	H2O(g)           -1.51     -0.00    1.51  H2O
-	O2(g)           -61.13    -64.02   -2.89  O2
-	O[18O](g)       -63.83    -66.72   -2.89  O[18O]
-
-
-------------------
-End of simulation.
-------------------
-
--------------------------------------
-Reading input data for simulation 64.
--------------------------------------
-
-	USE solution 1	
-	USE solid_solution 1	
-	USE reaction 1	
-	SAVE solution 1	        
-	END	
------------------------------------------
-Beginning of batch-reaction calculations.
------------------------------------------
-
-Reaction step 1.
-
-Using solution 1.	Solution after simulation 63.
-Using solid solution assemblage 1.	With [14C]
-Using reaction 1.	
-
-Reaction 1.	
-
-	 5.000e-004 moles of the following reaction have been added:
-
-	                 Relative
-	Reactant            moles
-
-	CaCO2[18O](s)        0.00608
-	CaCO[18O]2(s)        0.00001
-	CaC[18O]3(s)         0.00000
-	Ca[13C]O2[18O](s)      0.00007
-	Ca[13C]O3(s)         0.01101
-	Ca[13C]O[18O]2(s)      0.00000
-	Ca[13C][18O]3(s)      0.00000
-	Calcite              0.98283
-
-	                 Relative
-	Element             moles
-	C                    0.98893
-	Ca                   1.00000
-	O                    2.99384
-	[13C]                0.01108
-	[18O]                0.00618
-
-----------------------------------User print-----------------------------------
-
-Calcite added:   2.8500e-002 
-
---------------------------------Solid solutions--------------------------------
-
-
-Solid solution                Component        Moles  Delta moles   Mole fract
-
-Calcite                                    5.00e-004
-                                Calcite    4.91e-004    4.91e-004    9.83e-001
-                          CaCO2[18O](s)    3.03e-006    3.03e-006    6.05e-003
-                          CaCO[18O]2(s)    6.21e-009    6.21e-009    1.24e-005
-                           CaC[18O]3(s)    4.25e-012    4.25e-012    8.50e-009
-                           Ca[13C]O3(s)    5.50e-006    5.50e-006    1.10e-002
-                      Ca[13C]O2[18O](s)    3.39e-008    3.39e-008    6.78e-005
-                      Ca[13C]O[18O]2(s)    6.96e-011    6.96e-011    1.39e-007
-                       Ca[13C][18O]3(s)    4.76e-014    4.76e-014    9.52e-011
-                           Ca[14C]O3(s)    4.78e-018    4.78e-018    9.57e-015
-                      Ca[14C]O2[18O](s)    2.95e-020    2.95e-020    5.89e-017
-                      Ca[14C]O[18O]2(s)    6.05e-023    6.05e-023    1.21e-019
-                       Ca[14C][18O]3(s)    4.14e-026    4.04e-026    8.27e-023
-
---------------------------------Isotope Ratios---------------------------------
-
-            Isotope Ratio	       Ratio	    Input Units
-
-     R(18O)              	1.99520e-003	        -4.9883  permil    
-     R(13C)              	1.11627e-002	        -1.5624  permil    
-     R(14C)              	9.66519e-015	        0.82195  pmc       
-     R(18O) H2O(l)       	1.99519e-003	        -4.9898  permil    
-     R(18O) OH-          	1.92123e-003	        -41.877  permil    
-     R(18O) H3O+         	2.04133e-003	         18.018  permil    
-     R(13C) CO2(aq)      	1.10828e-002	        -8.7078  permil    
-     R(14C) CO2(aq)      	9.52725e-015	        0.81022  pmc       
-     R(18O) CO2(aq)      	2.07916e-003	         36.884  permil    
-     R(18O) HCO3-        	1.99519e-003	        -4.9898  permil    
-     R(13C) HCO3-        	1.11793e-002	      -0.083693  permil    
-     R(14C) HCO3-        	9.69374e-015	        0.82438  pmc       
-     R(18O) CO3-2        	1.99519e-003	        -4.9898  permil    
-     R(13C) CO3-2        	1.11632e-002	        -1.5187  permil    
-     R(14C) CO3-2        	9.66594e-015	        0.82201  pmc       
-     R(13C) CH4(aq)      	1.10828e-002	        -8.7078  permil    
-     R(14C) CH4(aq)      	9.52725e-015	        0.81022  pmc       
-     R(18O) Calcite      	2.05264e-003	         23.657  permil    
-     R(13C) Calcite      	1.12014e-002	         1.8968  permil    
-     R(14C) Calcite      	9.73218e-015	        0.82765  pmc       
-
---------------------------------Isotope Alphas---------------------------------
-
-                                                              1000ln(Alpha)
-                                                         ----------------------
-     Isotope Ratio                   Solution alpha      Solution        25.0 C
-
-Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
-Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
-Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1   -5.218e-012             0
-Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
-Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1   -1.667e-009             0
-Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
-Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
-Alpha 13C CH4(aq)/CO2(aq)                         1   6.2172e-012             0
-Alpha 14C CH4(aq)/CO2(aq)                         1   5.9952e-012             0
-Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
-Alpha 13C Calcite/CO2(aq)                    1.0107        10.641        10.641
-Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	C                5.840e-003  5.823e-003
-	Ca               2.451e-003  2.444e-003
-	[13C]            6.519e-005  6.500e-005
-	[14C]            5.644e-017  5.628e-017
-	[18O]            1.109e-001  1.106e-001
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   6.989      Charge balance
-                                       pe  =  -1.692      Adjusted to redox equilibrium
-                        Activity of water  =   0.998
-                           Ionic strength  =  7.138e-003
-                       Mass of water (kg)  =  9.971e-001
-                 Total alkalinity (eq/kg)  =  4.902e-003
-                       Total CO2 (mol/kg)  =  5.840e-003
-                      Temperature (deg C)  =  25.00
-                  Electrical balance (eq)  = -2.514e-015
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  30
-                                  Total H  = 1.110126e+002
-                                  Total O  = 5.540996e+001
-
-----------------------------Distribution of species----------------------------
-
-                                               Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
-
-   H3O+           1.111e-007  1.027e-007    -6.954    -6.989    -0.034     (0)  
-   OH-            1.063e-007  9.713e-008    -6.973    -7.013    -0.039     (0)  
-   H2O            5.556e+001  9.980e-001     1.745    -0.001     0.000     18.07
-C(-4)        1.063e-021
-   CH4            1.063e-021  1.065e-021   -20.973   -20.973     0.001     (0)  
-C(4)         5.840e-003
-   HCO3-          4.703e-003  4.303e-003    -2.328    -2.366    -0.039     (0)  
-   CO2            9.958e-004  9.974e-004    -3.002    -3.001     0.001     (0)  
-   CaHCO3+        9.932e-005  9.111e-005    -4.003    -4.040    -0.037     (0)  
-   HCO[18O]O-     9.384e-006  8.585e-006    -5.028    -5.066    -0.039     (0)  
-   HCO2[18O]-     9.384e-006  8.585e-006    -5.028    -5.066    -0.039     (0)  
-   HC[18O]O2-     9.384e-006  8.585e-006    -5.028    -5.066    -0.039     (0)  
-   CaCO3          5.460e-006  5.469e-006    -5.263    -5.262     0.001     (0)  
-   CO[18O]        4.141e-006  4.148e-006    -5.383    -5.382     0.001     (0)  
-   CO3-2          2.801e-006  1.962e-006    -5.553    -5.707    -0.155     (0)  
-   CaHCO2[18O]+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaCO2[18O]     3.268e-008  3.274e-008    -7.486    -7.485     0.001     (0)  
-   HC[18O]O[18O]-  1.872e-008  1.713e-008    -7.728    -7.766    -0.039     (0)  
-   HCO[18O]2-     1.872e-008  1.713e-008    -7.728    -7.766    -0.039     (0)  
-   HC[18O]2O-     1.872e-008  1.713e-008    -7.728    -7.766    -0.039     (0)  
-   CO2[18O]-2     1.677e-008  1.175e-008    -7.776    -7.930    -0.155     (0)  
-Ca           2.451e-003
-   Ca+2           2.345e-003  1.659e-003    -2.630    -2.780    -0.150     (0)  
-   CaHCO3+        9.932e-005  9.111e-005    -4.003    -4.040    -0.037     (0)  
-   CaCO3          5.460e-006  5.469e-006    -5.263    -5.262     0.001     (0)  
-   CaH[13C]O3+    1.110e-006  1.019e-006    -5.955    -5.992    -0.037     (0)  
-   CaHCO2[18O]+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   Ca[13C]O3      6.096e-008  6.106e-008    -7.215    -7.214     0.001     (0)  
-   CaCO2[18O]     3.268e-008  3.274e-008    -7.486    -7.485     0.001     (0)  
-H(0)         3.626e-014
-   H2             1.813e-014  1.816e-014   -13.742   -13.741     0.001     (0)  
-O(0)         0.000e+000
-   O2             0.000e+000  0.000e+000   -64.901   -64.900     0.001     (0)  
-   O[18O]         0.000e+000  0.000e+000   -67.300   -67.299     0.001     (0)  
-[13C](-4)    1.178e-023
-   [13C]H4        1.178e-023  1.180e-023   -22.929   -22.928     0.001     (0)  
-[13C](4)     6.519e-005
-   H[13C]O3-      5.258e-005  4.810e-005    -4.279    -4.318    -0.039     (0)  
-   [13C]O2        1.104e-005  1.105e-005    -4.957    -4.956     0.001     (0)  
-   CaH[13C]O3+    1.110e-006  1.019e-006    -5.955    -5.992    -0.037     (0)  
-   H[13C]O[18O]O-  1.049e-007  9.598e-008    -6.979    -7.018    -0.039     (0)  
-   H[13C]O2[18O]-  1.049e-007  9.598e-008    -6.979    -7.018    -0.039     (0)  
-   H[13C][18O]O2-  1.049e-007  9.598e-008    -6.979    -7.018    -0.039     (0)  
-   Ca[13C]O3      6.096e-008  6.106e-008    -7.215    -7.214     0.001     (0)  
-   [13C]O[18O]    4.589e-008  4.597e-008    -7.338    -7.338     0.001     (0)  
-   [13C]O3-2      3.127e-008  2.191e-008    -7.505    -7.659    -0.155     (0)  
-   CaH[13C]O2[18O]+  2.215e-009  2.032e-009    -8.655    -8.692    -0.037     (0)  
-   CaH[13C]O[18O]O+  2.215e-009  2.032e-009    -8.655    -8.692    -0.037     (0)  
-   CaH[13C][18O]O2+  2.215e-009  2.032e-009    -8.655    -8.692    -0.037     (0)  
-   Ca[13C]O2[18O]  3.649e-010  3.655e-010    -9.438    -9.437     0.001     (0)  
-   H[13C][18O]O[18O]-  2.093e-010  1.915e-010    -9.679    -9.718    -0.039     (0)  
-   H[13C][18O]2O-  2.093e-010  1.915e-010    -9.679    -9.718    -0.039     (0)  
-   H[13C]O[18O]2-  2.093e-010  1.915e-010    -9.679    -9.718    -0.039     (0)  
-   [13C]O2[18O]-2  1.872e-010  1.311e-010    -9.728    -9.882    -0.155     (0)  
-[14C](-4)    1.013e-035
-   [14C]H4        1.013e-035  1.014e-035   -34.994   -34.994     0.001     (0)  
-[14C](4)     5.644e-017
-   H[14C]O3-      4.559e-017  4.171e-017   -16.341   -16.380    -0.039     (0)  
-   [14C]O2        9.487e-018  9.503e-018   -17.023   -17.022     0.001     (0)  
-   CaH[14C]O3+    9.628e-019  8.832e-019   -18.016   -18.054    -0.037     (0)  
-   H[14C][18O]O2-  9.097e-020  8.322e-020   -19.041   -19.080    -0.039     (0)  
-   H[14C]O[18O]O-  9.097e-020  8.322e-020   -19.041   -19.080    -0.039     (0)  
-   H[14C]O2[18O]-  9.097e-020  8.322e-020   -19.041   -19.080    -0.039     (0)  
-   Ca[14C]O3      5.278e-020  5.287e-020   -19.278   -19.277     0.001     (0)  
-   [14C]O[18O]    3.945e-020  3.952e-020   -19.404   -19.403     0.001     (0)  
-   [14C]O3-2      2.708e-020  1.897e-020   -19.567   -19.722    -0.155     (0)  
-   CaH[14C]O2[18O]+  1.921e-021  1.762e-021   -20.716   -20.754    -0.037     (0)  
-   CaH[14C][18O]O2+  1.921e-021  1.762e-021   -20.716   -20.754    -0.037     (0)  
-   CaH[14C]O[18O]O+  1.921e-021  1.762e-021   -20.716   -20.754    -0.037     (0)  
-   Ca[14C]O2[18O]  3.159e-022  3.164e-022   -21.500   -21.500     0.001     (0)  
-   H[14C][18O]2O-  1.815e-022  1.660e-022   -21.741   -21.780    -0.039     (0)  
-   H[14C][18O]O[18O]-  1.815e-022  1.660e-022   -21.741   -21.780    -0.039     (0)  
-   H[14C]O[18O]2-  1.815e-022  1.660e-022   -21.741   -21.780    -0.039     (0)  
-   [14C]O2[18O]-2  1.621e-022  1.135e-022   -21.790   -21.945    -0.155     (0)  
-[18O](-2)    1.109e-001
-   H2[18O]        1.108e-001  1.991e-003    -0.955    -2.701    -1.746     (0)  
-   HCO2[18O]-     9.384e-006  8.585e-006    -5.028    -5.066    -0.039     (0)  
-   HC[18O]O2-     9.384e-006  8.585e-006    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-     9.384e-006  8.585e-006    -5.028    -5.066    -0.039     (0)  
-   CO[18O]        4.141e-006  4.148e-006    -5.383    -5.382     0.001     (0)  
-   CaHCO2[18O]+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-[18O](0)     0.000e+000
-   O[18O]         0.000e+000  0.000e+000   -67.300   -67.299     0.001     (0)  
-   [18O]2         0.000e+000  0.000e+000   -70.301   -70.300     0.001     (0)  
-
-------------------------------Saturation indices-------------------------------
-
-	Phase               SI   log IAP   log K(298 K,   1 atm)
-
-	[13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
-	[13C]H4(g)      -20.07    -22.93   -2.86  [13C]H4
-	[13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
-	[13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
-	[14C][18O]2(g)  -20.92    -22.42   -1.50  [14C][18O]2
-	[14C]H4(g)      -32.13    -34.99   -2.86  [14C]H4
-	[14C]O2(g)      -15.55    -17.02   -1.47  [14C]O2
-	[14C]O[18O](g)  -17.94    -19.72   -1.79  [14C]O[18O]
-	[18O]2(g)       -68.01    -70.30   -2.29  [18O]2
-	C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
-	Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
-	Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
-	Ca[13C]O3(s)     -1.96      6.24    8.20  Ca[13C]O3
-	Ca[13C]O[18O]2(s)  -6.86      0.84    7.69  Ca[13C]O[18O]2
-	Ca[14C][18O]3(s) -22.08    -13.93    8.15  Ca[14C][18O]3
-	Ca[14C]O2[18O](s) -16.23     -8.53    7.70  Ca[14C]O2[18O]
-	Ca[14C]O3(s)    -14.02     -5.83    8.19  Ca[14C]O3
-	Ca[14C]O[18O]2(s) -18.92    -11.23    7.69  Ca[14C]O[18O]2
-	CaC[18O]3(s)     -8.07      0.09    8.16  CaC[18O]3
-	CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
-	CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
-	Calcite          -0.01     -8.49   -8.48  CaCO3
-	CH4(g)          -18.11    -20.97   -2.86  CH4
-	CO2(g)           -1.53     -3.00   -1.47  CO2
-	CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-	H2(g)           -10.59    -13.74   -3.15  H2
-	H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
-	H2O(g)           -1.51     -0.00    1.51  H2O
-	O2(g)           -62.01    -64.90   -2.89  O2
-	O[18O](g)       -64.71    -67.60   -2.89  O[18O]
-
-
-------------------
-End of simulation.
-------------------
-
--------------------------------------
-Reading input data for simulation 65.
--------------------------------------
-
-	USE solution 1	
-	USE solid_solution 1	
-	USE reaction 1	
-	SAVE solution 1	        
-	END	
------------------------------------------
-Beginning of batch-reaction calculations.
------------------------------------------
-
-Reaction step 1.
-
-Using solution 1.	Solution after simulation 64.
-Using solid solution assemblage 1.	With [14C]
-Using reaction 1.	
-
-Reaction 1.	
-
-	 5.000e-004 moles of the following reaction have been added:
-
-	                 Relative
-	Reactant            moles
-
-	CaCO2[18O](s)        0.00608
-	CaCO[18O]2(s)        0.00001
-	CaC[18O]3(s)         0.00000
-	Ca[13C]O2[18O](s)      0.00007
-	Ca[13C]O3(s)         0.01101
-	Ca[13C]O[18O]2(s)      0.00000
-	Ca[13C][18O]3(s)      0.00000
-	Calcite              0.98283
-
-	                 Relative
-	Element             moles
-	C                    0.98893
-	Ca                   1.00000
-	O                    2.99384
-	[13C]                0.01108
-	[18O]                0.00618
-
-----------------------------------User print-----------------------------------
-
-Calcite added:   2.9000e-002 
-
---------------------------------Solid solutions--------------------------------
-
-
-Solid solution                Component        Moles  Delta moles   Mole fract
-
-Calcite                                    5.00e-004
-                                Calcite    4.91e-004    4.91e-004    9.83e-001
-                          CaCO2[18O](s)    3.03e-006    3.03e-006    6.05e-003
-                          CaCO[18O]2(s)    6.21e-009    6.21e-009    1.24e-005
-                           CaC[18O]3(s)    4.25e-012    4.25e-012    8.50e-009
-                           Ca[13C]O3(s)    5.50e-006    5.50e-006    1.10e-002
-                      Ca[13C]O2[18O](s)    3.39e-008    3.39e-008    6.78e-005
-                      Ca[13C]O[18O]2(s)    6.96e-011    6.96e-011    1.39e-007
-                       Ca[13C][18O]3(s)    4.76e-014    4.76e-014    9.52e-011
-                           Ca[14C]O3(s)    4.41e-018    4.41e-018    8.81e-015
-                      Ca[14C]O2[18O](s)    2.71e-020    2.71e-020    5.43e-017
-                      Ca[14C]O[18O]2(s)    5.57e-023    5.57e-023    1.11e-019
-                       Ca[14C][18O]3(s)    3.81e-026    3.71e-026    7.62e-023
-
---------------------------------Isotope Ratios---------------------------------
-
-            Isotope Ratio	       Ratio	    Input Units
-
-     R(18O)              	1.99520e-003	        -4.9882  permil    
-     R(13C)              	1.11629e-002	        -1.5487  permil    
-     R(14C)              	8.90384e-015	         0.7572  pmc       
-     R(18O) H2O(l)       	1.99519e-003	        -4.9897  permil    
-     R(18O) OH-          	1.92123e-003	        -41.877  permil    
-     R(18O) H3O+         	2.04133e-003	         18.018  permil    
-     R(13C) CO2(aq)      	1.10830e-002	        -8.6942  permil    
-     R(14C) CO2(aq)      	8.77677e-015	        0.74639  pmc       
-     R(18O) CO2(aq)      	2.07916e-003	         36.884  permil    
-     R(18O) HCO3-        	1.99519e-003	        -4.9897  permil    
-     R(13C) HCO3-        	1.11794e-002	       -0.06997  permil    
-     R(14C) HCO3-        	8.93014e-015	        0.75944  pmc       
-     R(18O) CO3-2        	1.99519e-003	        -4.9897  permil    
-     R(13C) CO3-2        	1.11634e-002	         -1.505  permil    
-     R(14C) CO3-2        	8.90453e-015	        0.75726  pmc       
-     R(13C) CH4(aq)      	1.10830e-002	        -8.6942  permil    
-     R(14C) CH4(aq)      	8.77677e-015	        0.74639  pmc       
-     R(18O) Calcite      	2.05264e-003	         23.657  permil    
-     R(13C) Calcite      	1.12016e-002	         1.9105  permil    
-     R(14C) Calcite      	8.96555e-015	        0.76245  pmc       
-
---------------------------------Isotope Alphas---------------------------------
-
-                                                              1000ln(Alpha)
-                                                         ----------------------
-     Isotope Ratio                   Solution alpha      Solution        25.0 C
-
-Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
-Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
-Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1   -5.218e-012             0
-Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
-Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1  -1.7339e-009             0
-Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
-Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
-Alpha 13C CH4(aq)/CO2(aq)                         1  -1.8874e-012             0
-Alpha 14C CH4(aq)/CO2(aq)                         1  -1.2434e-011             0
-Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
-Alpha 13C Calcite/CO2(aq)                    1.0107        10.641        10.641
-Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	C                5.840e-003  5.823e-003
-	Ca               2.451e-003  2.444e-003
-	[13C]            6.519e-005  6.500e-005
-	[14C]            5.200e-017  5.184e-017
-	[18O]            1.109e-001  1.106e-001
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   6.989      Charge balance
-                                       pe  =  -1.965      Adjusted to redox equilibrium
-                        Activity of water  =   0.998
-                           Ionic strength  =  7.138e-003
-                       Mass of water (kg)  =  9.971e-001
-                 Total alkalinity (eq/kg)  =  4.902e-003
-                       Total CO2 (mol/kg)  =  5.840e-003
-                      Temperature (deg C)  =  25.00
-                  Electrical balance (eq)  = -2.515e-015
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  27
-                                  Total H  = 1.110126e+002
-                                  Total O  = 5.540996e+001
-
-----------------------------Distribution of species----------------------------
-
-                                               Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
-
-   H3O+           1.111e-007  1.027e-007    -6.954    -6.989    -0.034     (0)  
-   OH-            1.063e-007  9.713e-008    -6.973    -7.013    -0.039     (0)  
-   H2O            5.556e+001  9.980e-001     1.745    -0.001     0.000     18.07
-C(-4)        1.624e-019
-   CH4            1.624e-019  1.626e-019   -18.790   -18.789     0.001     (0)  
-C(4)         5.840e-003
-   HCO3-          4.703e-003  4.303e-003    -2.328    -2.366    -0.039     (0)  
-   CO2            9.958e-004  9.974e-004    -3.002    -3.001     0.001     (0)  
-   CaHCO3+        9.932e-005  9.111e-005    -4.003    -4.040    -0.037     (0)  
-   HCO2[18O]-     9.384e-006  8.585e-006    -5.028    -5.066    -0.039     (0)  
-   HC[18O]O2-     9.384e-006  8.585e-006    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-     9.384e-006  8.585e-006    -5.028    -5.066    -0.039     (0)  
-   CaCO3          5.460e-006  5.469e-006    -5.263    -5.262     0.001     (0)  
-   CO[18O]        4.141e-006  4.148e-006    -5.383    -5.382     0.001     (0)  
-   CO3-2          2.801e-006  1.962e-006    -5.553    -5.707    -0.155     (0)  
-   CaHCO2[18O]+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaCO2[18O]     3.268e-008  3.274e-008    -7.486    -7.485     0.001     (0)  
-   HC[18O]O[18O]-  1.872e-008  1.713e-008    -7.728    -7.766    -0.039     (0)  
-   HCO[18O]2-     1.872e-008  1.713e-008    -7.728    -7.766    -0.039     (0)  
-   HC[18O]2O-     1.872e-008  1.713e-008    -7.728    -7.766    -0.039     (0)  
-   CO2[18O]-2     1.677e-008  1.175e-008    -7.776    -7.930    -0.155     (0)  
-Ca           2.451e-003
-   Ca+2           2.345e-003  1.659e-003    -2.630    -2.780    -0.150     (0)  
-   CaHCO3+        9.932e-005  9.111e-005    -4.003    -4.040    -0.037     (0)  
-   CaCO3          5.460e-006  5.469e-006    -5.263    -5.262     0.001     (0)  
-   CaH[13C]O3+    1.110e-006  1.019e-006    -5.955    -5.992    -0.037     (0)  
-   CaHCO2[18O]+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   Ca[13C]O3      6.096e-008  6.106e-008    -7.215    -7.214     0.001     (0)  
-   CaCO2[18O]     3.268e-008  3.274e-008    -7.486    -7.485     0.001     (0)  
-H(0)         1.275e-013
-   H2             6.373e-014  6.384e-014   -13.196   -13.195     0.001     (0)  
-O(0)         0.000e+000
-   O2             0.000e+000  0.000e+000   -65.993   -65.992     0.001     (0)  
-   O[18O]         0.000e+000  0.000e+000   -68.392   -68.391     0.001     (0)  
-[13C](-4)    1.799e-021
-   [13C]H4        1.799e-021  1.802e-021   -20.745   -20.744     0.001     (0)  
-[13C](4)     6.519e-005
-   H[13C]O3-      5.258e-005  4.811e-005    -4.279    -4.318    -0.039     (0)  
-   [13C]O2        1.104e-005  1.105e-005    -4.957    -4.956     0.001     (0)  
-   CaH[13C]O3+    1.110e-006  1.019e-006    -5.955    -5.992    -0.037     (0)  
-   H[13C]O2[18O]-  1.049e-007  9.598e-008    -6.979    -7.018    -0.039     (0)  
-   H[13C][18O]O2-  1.049e-007  9.598e-008    -6.979    -7.018    -0.039     (0)  
-   H[13C]O[18O]O-  1.049e-007  9.598e-008    -6.979    -7.018    -0.039     (0)  
-   Ca[13C]O3      6.096e-008  6.106e-008    -7.215    -7.214     0.001     (0)  
-   [13C]O[18O]    4.589e-008  4.597e-008    -7.338    -7.338     0.001     (0)  
-   [13C]O3-2      3.127e-008  2.191e-008    -7.505    -7.659    -0.155     (0)  
-   CaH[13C]O[18O]O+  2.215e-009  2.032e-009    -8.655    -8.692    -0.037     (0)  
-   CaH[13C][18O]O2+  2.215e-009  2.032e-009    -8.655    -8.692    -0.037     (0)  
-   CaH[13C]O2[18O]+  2.215e-009  2.032e-009    -8.655    -8.692    -0.037     (0)  
-   Ca[13C]O2[18O]  3.649e-010  3.655e-010    -9.438    -9.437     0.001     (0)  
-   H[13C][18O]O[18O]-  2.093e-010  1.915e-010    -9.679    -9.718    -0.039     (0)  
-   H[13C][18O]2O-  2.093e-010  1.915e-010    -9.679    -9.718    -0.039     (0)  
-   H[13C]O[18O]2-  2.093e-010  1.915e-010    -9.679    -9.718    -0.039     (0)  
-   [13C]O2[18O]-2  1.872e-010  1.311e-010    -9.728    -9.882    -0.155     (0)  
-[14C](-4)    1.425e-033
-   [14C]H4        1.425e-033  1.427e-033   -32.846   -32.845     0.001     (0)  
-[14C](4)     5.200e-017
-   H[14C]O3-      4.200e-017  3.843e-017   -16.377   -16.415    -0.039     (0)  
-   [14C]O2        8.740e-018  8.754e-018   -17.058   -17.058     0.001     (0)  
-   CaH[14C]O3+    8.870e-019  8.136e-019   -18.052   -18.090    -0.037     (0)  
-   H[14C][18O]O2-  8.380e-020  7.667e-020   -19.077   -19.115    -0.039     (0)  
-   H[14C]O[18O]O-  8.380e-020  7.667e-020   -19.077   -19.115    -0.039     (0)  
-   H[14C]O2[18O]-  8.380e-020  7.667e-020   -19.077   -19.115    -0.039     (0)  
-   Ca[14C]O3      4.862e-020  4.870e-020   -19.313   -19.312     0.001     (0)  
-   [14C]O[18O]    3.634e-020  3.640e-020   -19.440   -19.439     0.001     (0)  
-   [14C]O3-2      2.494e-020  1.747e-020   -19.603   -19.758    -0.155     (0)  
-   CaH[14C]O2[18O]+  1.770e-021  1.623e-021   -20.752   -20.790    -0.037     (0)  
-   CaH[14C][18O]O2+  1.770e-021  1.623e-021   -20.752   -20.790    -0.037     (0)  
-   CaH[14C]O[18O]O+  1.770e-021  1.623e-021   -20.752   -20.790    -0.037     (0)  
-   Ca[14C]O2[18O]  2.910e-022  2.915e-022   -21.536   -21.535     0.001     (0)  
-   H[14C][18O]O[18O]-  1.672e-022  1.530e-022   -21.777   -21.815    -0.039     (0)  
-   H[14C]O[18O]2-  1.672e-022  1.530e-022   -21.777   -21.815    -0.039     (0)  
-   H[14C][18O]2O-  1.672e-022  1.530e-022   -21.777   -21.815    -0.039     (0)  
-   [14C]O2[18O]-2  1.493e-022  1.046e-022   -21.826   -21.981    -0.155     (0)  
-[18O](-2)    1.109e-001
-   H2[18O]        1.108e-001  1.991e-003    -0.955    -2.701    -1.746     (0)  
-   HCO2[18O]-     9.384e-006  8.585e-006    -5.028    -5.066    -0.039     (0)  
-   HC[18O]O2-     9.384e-006  8.585e-006    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-     9.384e-006  8.585e-006    -5.028    -5.066    -0.039     (0)  
-   CO[18O]        4.141e-006  4.148e-006    -5.383    -5.382     0.001     (0)  
-   CaHCO2[18O]+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-[18O](0)     0.000e+000
-   O[18O]         0.000e+000  0.000e+000   -68.392   -68.391     0.001     (0)  
-   [18O]2         0.000e+000  0.000e+000   -71.393   -71.392     0.001     (0)  
-
-------------------------------Saturation indices-------------------------------
-
-	Phase               SI   log IAP   log K(298 K,   1 atm)
-
-	[13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
-	[13C]H4(g)      -17.88    -20.74   -2.86  [13C]H4
-	[13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
-	[13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
-	[14C][18O]2(g)  -20.95    -22.46   -1.50  [14C][18O]2
-	[14C]H4(g)      -29.99    -32.85   -2.86  [14C]H4
-	[14C]O2(g)      -15.59    -17.06   -1.47  [14C]O2
-	[14C]O[18O](g)  -17.97    -19.76   -1.79  [14C]O[18O]
-	[18O]2(g)       -69.10    -71.39   -2.29  [18O]2
-	C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
-	Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
-	Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
-	Ca[13C]O3(s)     -1.96      6.24    8.20  Ca[13C]O3
-	Ca[13C]O[18O]2(s)  -6.86      0.84    7.69  Ca[13C]O[18O]2
-	Ca[14C][18O]3(s) -22.12    -13.96    8.15  Ca[14C][18O]3
-	Ca[14C]O2[18O](s) -16.27     -8.56    7.70  Ca[14C]O2[18O]
-	Ca[14C]O3(s)    -14.05     -5.86    8.19  Ca[14C]O3
-	Ca[14C]O[18O]2(s) -18.95    -11.26    7.69  Ca[14C]O[18O]2
-	CaC[18O]3(s)     -8.07      0.09    8.16  CaC[18O]3
-	CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
-	CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
-	Calcite          -0.01     -8.49   -8.48  CaCO3
-	CH4(g)          -15.93    -18.79   -2.86  CH4
-	CO2(g)           -1.53     -3.00   -1.47  CO2
-	CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-	H2(g)           -10.04    -13.19   -3.15  H2
-	H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
-	H2O(g)           -1.51     -0.00    1.51  H2O
-	O2(g)           -63.10    -65.99   -2.89  O2
-	O[18O](g)       -65.80    -68.69   -2.89  O[18O]
-
-
-------------------
-End of simulation.
-------------------
-
--------------------------------------
-Reading input data for simulation 66.
--------------------------------------
-
-	USE solution 1	
-	USE solid_solution 1	
-	USE reaction 1	
-	SAVE solution 1	        
-	END	
------------------------------------------
-Beginning of batch-reaction calculations.
------------------------------------------
-
-Reaction step 1.
-
-Using solution 1.	Solution after simulation 65.
-Using solid solution assemblage 1.	With [14C]
-Using reaction 1.	
-
-Reaction 1.	
-
-	 5.000e-004 moles of the following reaction have been added:
-
-	                 Relative
-	Reactant            moles
-
-	CaCO2[18O](s)        0.00608
-	CaCO[18O]2(s)        0.00001
-	CaC[18O]3(s)         0.00000
-	Ca[13C]O2[18O](s)      0.00007
-	Ca[13C]O3(s)         0.01101
-	Ca[13C]O[18O]2(s)      0.00000
-	Ca[13C][18O]3(s)      0.00000
-	Calcite              0.98283
-
-	                 Relative
-	Element             moles
-	C                    0.98893
-	Ca                   1.00000
-	O                    2.99384
-	[13C]                0.01108
-	[18O]                0.00618
-
-----------------------------------User print-----------------------------------
-
-Calcite added:   2.9500e-002 
-
---------------------------------Solid solutions--------------------------------
-
-
-Solid solution                Component        Moles  Delta moles   Mole fract
-
-Calcite                                    5.00e-004
-                                Calcite    4.91e-004    4.91e-004    9.83e-001
-                          CaCO2[18O](s)    3.03e-006    3.03e-006    6.05e-003
-                          CaCO[18O]2(s)    6.21e-009    6.21e-009    1.24e-005
-                           CaC[18O]3(s)    4.25e-012    4.25e-012    8.50e-009
-                           Ca[13C]O3(s)    5.50e-006    5.50e-006    1.10e-002
-                      Ca[13C]O2[18O](s)    3.39e-008    3.39e-008    6.78e-005
-                      Ca[13C]O[18O]2(s)    6.96e-011    6.96e-011    1.39e-007
-                       Ca[13C][18O]3(s)    4.76e-014    4.76e-014    9.52e-011
-                           Ca[14C]O3(s)    4.06e-018    4.06e-018    8.12e-015
-                      Ca[14C]O2[18O](s)    2.50e-020    2.50e-020    5.00e-017
-                      Ca[14C]O[18O]2(s)    5.13e-023    5.13e-023    1.03e-019
-                       Ca[14C][18O]3(s)    3.51e-026    3.41e-026    7.02e-023
-
---------------------------------Isotope Ratios---------------------------------
-
-            Isotope Ratio	       Ratio	    Input Units
-
-     R(18O)              	1.99520e-003	         -4.988  permil    
-     R(13C)              	1.11630e-002	        -1.5361  permil    
-     R(14C)              	8.20247e-015	        0.69756  pmc       
-     R(18O) H2O(l)       	1.99519e-003	        -4.9896  permil    
-     R(18O) OH-          	1.92123e-003	        -41.877  permil    
-     R(18O) H3O+         	2.04133e-003	         18.018  permil    
-     R(13C) CO2(aq)      	1.10831e-002	        -8.6817  permil    
-     R(14C) CO2(aq)      	8.08540e-015	         0.6876  pmc       
-     R(18O) CO2(aq)      	2.07916e-003	         36.885  permil    
-     R(18O) HCO3-        	1.99519e-003	        -4.9896  permil    
-     R(13C) HCO3-        	1.11796e-002	      -0.057326  permil    
-     R(14C) HCO3-        	8.22670e-015	        0.69962  pmc       
-     R(18O) CO3-2        	1.99519e-003	        -4.9896  permil    
-     R(13C) CO3-2        	1.11635e-002	        -1.4923  permil    
-     R(14C) CO3-2        	8.20310e-015	        0.69761  pmc       
-     R(13C) CH4(aq)      	1.10831e-002	        -8.6817  permil    
-     R(14C) CH4(aq)      	8.08540e-015	         0.6876  pmc       
-     R(18O) Calcite      	2.05264e-003	         23.657  permil    
-     R(13C) Calcite      	1.12017e-002	         1.9232  permil    
-     R(14C) Calcite      	8.25932e-015	        0.70239  pmc       
-
---------------------------------Isotope Alphas---------------------------------
-
-                                                              1000ln(Alpha)
-                                                         ----------------------
-     Isotope Ratio                   Solution alpha      Solution        25.0 C
-
-Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
-Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
-Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1   -4.774e-012             0
-Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
-Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1   -1.705e-009             0
-Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
-Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
-Alpha 13C CH4(aq)/CO2(aq)                         1  -7.7716e-013             0
-Alpha 14C CH4(aq)/CO2(aq)                         1  -6.8834e-012             0
-Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
-Alpha 13C Calcite/CO2(aq)                    1.0107        10.641        10.641
-Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	C                5.840e-003  5.823e-003
-	Ca               2.451e-003  2.444e-003
-	[13C]            6.519e-005  6.500e-005
-	[14C]            4.790e-017  4.776e-017
-	[18O]            1.109e-001  1.106e-001
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   6.989      Charge balance
-                                       pe  =  -1.692      Adjusted to redox equilibrium
-                        Activity of water  =   0.998
-                           Ionic strength  =  7.138e-003
-                       Mass of water (kg)  =  9.971e-001
-                 Total alkalinity (eq/kg)  =  4.902e-003
-                       Total CO2 (mol/kg)  =  5.840e-003
-                      Temperature (deg C)  =  25.00
-                  Electrical balance (eq)  = -2.510e-015
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  20
-                                  Total H  = 1.110126e+002
-                                  Total O  = 5.540996e+001
-
-----------------------------Distribution of species----------------------------
-
-                                               Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
-
-   H3O+           1.111e-007  1.027e-007    -6.954    -6.989    -0.034     (0)  
-   OH-            1.063e-007  9.713e-008    -6.973    -7.013    -0.039     (0)  
-   H2O            5.556e+001  9.980e-001     1.745    -0.001     0.000     18.07
-C(-4)        1.064e-021
-   CH4            1.064e-021  1.066e-021   -20.973   -20.972     0.001     (0)  
-C(4)         5.840e-003
-   HCO3-          4.703e-003  4.303e-003    -2.328    -2.366    -0.039     (0)  
-   CO2            9.958e-004  9.974e-004    -3.002    -3.001     0.001     (0)  
-   CaHCO3+        9.932e-005  9.111e-005    -4.003    -4.040    -0.037     (0)  
-   HC[18O]O2-     9.384e-006  8.585e-006    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-     9.384e-006  8.585e-006    -5.028    -5.066    -0.039     (0)  
-   HCO2[18O]-     9.384e-006  8.585e-006    -5.028    -5.066    -0.039     (0)  
-   CaCO3          5.460e-006  5.469e-006    -5.263    -5.262     0.001     (0)  
-   CO[18O]        4.141e-006  4.148e-006    -5.383    -5.382     0.001     (0)  
-   CO3-2          2.801e-006  1.962e-006    -5.553    -5.707    -0.155     (0)  
-   CaHCO2[18O]+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaCO2[18O]     3.268e-008  3.274e-008    -7.486    -7.485     0.001     (0)  
-   HC[18O]O[18O]-  1.872e-008  1.713e-008    -7.728    -7.766    -0.039     (0)  
-   HCO[18O]2-     1.872e-008  1.713e-008    -7.728    -7.766    -0.039     (0)  
-   HC[18O]2O-     1.872e-008  1.713e-008    -7.728    -7.766    -0.039     (0)  
-   CO2[18O]-2     1.677e-008  1.175e-008    -7.776    -7.930    -0.155     (0)  
-Ca           2.451e-003
-   Ca+2           2.345e-003  1.659e-003    -2.630    -2.780    -0.150     (0)  
-   CaHCO3+        9.932e-005  9.111e-005    -4.003    -4.040    -0.037     (0)  
-   CaCO3          5.460e-006  5.469e-006    -5.263    -5.262     0.001     (0)  
-   CaH[13C]O3+    1.110e-006  1.019e-006    -5.955    -5.992    -0.037     (0)  
-   CaHCO2[18O]+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   Ca[13C]O3      6.096e-008  6.106e-008    -7.215    -7.214     0.001     (0)  
-   CaCO2[18O]     3.268e-008  3.274e-008    -7.486    -7.485     0.001     (0)  
-H(0)         3.627e-014
-   H2             1.813e-014  1.816e-014   -13.742   -13.741     0.001     (0)  
-O(0)         0.000e+000
-   O2             0.000e+000  0.000e+000   -64.901   -64.900     0.001     (0)  
-   O[18O]         0.000e+000  0.000e+000   -67.300   -67.299     0.001     (0)  
-[13C](-4)    1.179e-023
-   [13C]H4        1.179e-023  1.181e-023   -22.928   -22.928     0.001     (0)  
-[13C](4)     6.519e-005
-   H[13C]O3-      5.258e-005  4.811e-005    -4.279    -4.318    -0.039     (0)  
-   [13C]O2        1.104e-005  1.105e-005    -4.957    -4.956     0.001     (0)  
-   CaH[13C]O3+    1.110e-006  1.019e-006    -5.955    -5.992    -0.037     (0)  
-   H[13C][18O]O2-  1.049e-007  9.598e-008    -6.979    -7.018    -0.039     (0)  
-   H[13C]O[18O]O-  1.049e-007  9.598e-008    -6.979    -7.018    -0.039     (0)  
-   H[13C]O2[18O]-  1.049e-007  9.598e-008    -6.979    -7.018    -0.039     (0)  
-   Ca[13C]O3      6.096e-008  6.106e-008    -7.215    -7.214     0.001     (0)  
-   [13C]O[18O]    4.589e-008  4.597e-008    -7.338    -7.338     0.001     (0)  
-   [13C]O3-2      3.127e-008  2.191e-008    -7.505    -7.659    -0.155     (0)  
-   CaH[13C][18O]O2+  2.215e-009  2.032e-009    -8.655    -8.692    -0.037     (0)  
-   CaH[13C]O2[18O]+  2.215e-009  2.032e-009    -8.655    -8.692    -0.037     (0)  
-   CaH[13C]O[18O]O+  2.215e-009  2.032e-009    -8.655    -8.692    -0.037     (0)  
-   Ca[13C]O2[18O]  3.649e-010  3.655e-010    -9.438    -9.437     0.001     (0)  
-   H[13C][18O]O[18O]-  2.093e-010  1.915e-010    -9.679    -9.718    -0.039     (0)  
-   H[13C][18O]2O-  2.093e-010  1.915e-010    -9.679    -9.718    -0.039     (0)  
-   H[13C]O[18O]2-  2.093e-010  1.915e-010    -9.679    -9.718    -0.039     (0)  
-   [13C]O2[18O]-2  1.872e-010  1.311e-010    -9.728    -9.882    -0.155     (0)  
-[14C](-4)    8.604e-036
-   [14C]H4        8.604e-036  8.618e-036   -35.065   -35.065     0.001     (0)  
-[14C](4)     4.790e-017
-   H[14C]O3-      3.869e-017  3.540e-017   -16.412   -16.451    -0.039     (0)  
-   [14C]O2        8.051e-018  8.065e-018   -17.094   -17.093     0.001     (0)  
-   CaH[14C]O3+    8.171e-019  7.495e-019   -18.088   -18.125    -0.037     (0)  
-   H[14C][18O]O2-  7.720e-020  7.063e-020   -19.112   -19.151    -0.039     (0)  
-   H[14C]O[18O]O-  7.720e-020  7.063e-020   -19.112   -19.151    -0.039     (0)  
-   H[14C]O2[18O]-  7.720e-020  7.063e-020   -19.112   -19.151    -0.039     (0)  
-   Ca[14C]O3      4.479e-020  4.487e-020   -19.349   -19.348     0.001     (0)  
-   [14C]O[18O]    3.348e-020  3.354e-020   -19.475   -19.475     0.001     (0)  
-   [14C]O3-2      2.298e-020  1.610e-020   -19.639   -19.793    -0.155     (0)  
-   CaH[14C]O2[18O]+  1.630e-021  1.495e-021   -20.788   -20.825    -0.037     (0)  
-   CaH[14C][18O]O2+  1.630e-021  1.495e-021   -20.788   -20.825    -0.037     (0)  
-   CaH[14C]O[18O]O+  1.630e-021  1.495e-021   -20.788   -20.825    -0.037     (0)  
-   Ca[14C]O2[18O]  2.681e-022  2.686e-022   -21.572   -21.571     0.001     (0)  
-   H[14C]O[18O]2-  1.540e-022  1.409e-022   -21.812   -21.851    -0.039     (0)  
-   H[14C][18O]2O-  1.540e-022  1.409e-022   -21.812   -21.851    -0.039     (0)  
-   H[14C][18O]O[18O]-  1.540e-022  1.409e-022   -21.812   -21.851    -0.039     (0)  
-   [14C]O2[18O]-2  1.375e-022  9.635e-023   -21.862   -22.016    -0.155     (0)  
-[18O](-2)    1.109e-001
-   H2[18O]        1.108e-001  1.991e-003    -0.955    -2.701    -1.746     (0)  
-   HCO2[18O]-     9.384e-006  8.585e-006    -5.028    -5.066    -0.039     (0)  
-   HC[18O]O2-     9.384e-006  8.585e-006    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-     9.384e-006  8.585e-006    -5.028    -5.066    -0.039     (0)  
-   CO[18O]        4.141e-006  4.148e-006    -5.383    -5.382     0.001     (0)  
-   CaHCO2[18O]+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-[18O](0)     0.000e+000
-   O[18O]         0.000e+000  0.000e+000   -67.300   -67.299     0.001     (0)  
-   [18O]2         0.000e+000  0.000e+000   -70.301   -70.300     0.001     (0)  
-
-------------------------------Saturation indices-------------------------------
-
-	Phase               SI   log IAP   log K(298 K,   1 atm)
-
-	[13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
-	[13C]H4(g)      -20.07    -22.93   -2.86  [13C]H4
-	[13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
-	[13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
-	[14C][18O]2(g)  -20.99    -22.49   -1.50  [14C][18O]2
-	[14C]H4(g)      -32.20    -35.06   -2.86  [14C]H4
-	[14C]O2(g)      -15.62    -17.09   -1.47  [14C]O2
-	[14C]O[18O](g)  -18.01    -19.79   -1.79  [14C]O[18O]
-	[18O]2(g)       -68.01    -70.30   -2.29  [18O]2
-	C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
-	Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
-	Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
-	Ca[13C]O3(s)     -1.96      6.24    8.20  Ca[13C]O3
-	Ca[13C]O[18O]2(s)  -6.86      0.84    7.69  Ca[13C]O[18O]2
-	Ca[14C][18O]3(s) -22.15    -14.00    8.15  Ca[14C][18O]3
-	Ca[14C]O2[18O](s) -16.30     -8.60    7.70  Ca[14C]O2[18O]
-	Ca[14C]O3(s)    -14.09     -5.90    8.19  Ca[14C]O3
-	Ca[14C]O[18O]2(s) -18.99    -11.30    7.69  Ca[14C]O[18O]2
-	CaC[18O]3(s)     -8.07      0.09    8.16  CaC[18O]3
-	CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
-	CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
-	Calcite          -0.01     -8.49   -8.48  CaCO3
-	CH4(g)          -18.11    -20.97   -2.86  CH4
-	CO2(g)           -1.53     -3.00   -1.47  CO2
-	CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-	H2(g)           -10.59    -13.74   -3.15  H2
-	H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
-	H2O(g)           -1.51     -0.00    1.51  H2O
-	O2(g)           -62.01    -64.90   -2.89  O2
-	O[18O](g)       -64.71    -67.60   -2.89  O[18O]
-
-
-------------------
-End of simulation.
-------------------
-
--------------------------------------
-Reading input data for simulation 67.
--------------------------------------
-
-	USE solution 1	
-	USE solid_solution 1	
-	USE reaction 1	
-	SAVE solution 1	        
-	END	
------------------------------------------
-Beginning of batch-reaction calculations.
------------------------------------------
-
-Reaction step 1.
-
-Using solution 1.	Solution after simulation 66.
-Using solid solution assemblage 1.	With [14C]
-Using reaction 1.	
-
-Reaction 1.	
-
-	 5.000e-004 moles of the following reaction have been added:
-
-	                 Relative
-	Reactant            moles
-
-	CaCO2[18O](s)        0.00608
-	CaCO[18O]2(s)        0.00001
-	CaC[18O]3(s)         0.00000
-	Ca[13C]O2[18O](s)      0.00007
-	Ca[13C]O3(s)         0.01101
-	Ca[13C]O[18O]2(s)      0.00000
-	Ca[13C][18O]3(s)      0.00000
-	Calcite              0.98283
-
-	                 Relative
-	Element             moles
-	C                    0.98893
-	Ca                   1.00000
-	O                    2.99384
-	[13C]                0.01108
-	[18O]                0.00618
-
-----------------------------------User print-----------------------------------
-
-Calcite added:   3.0000e-002 
-
---------------------------------Solid solutions--------------------------------
-
-
-Solid solution                Component        Moles  Delta moles   Mole fract
-
-Calcite                                    5.00e-004
-                                Calcite    4.91e-004    4.91e-004    9.83e-001
-                          CaCO2[18O](s)    3.03e-006    3.03e-006    6.05e-003
-                          CaCO[18O]2(s)    6.21e-009    6.21e-009    1.24e-005
-                           CaC[18O]3(s)    4.25e-012    4.25e-012    8.50e-009
-                           Ca[13C]O3(s)    5.50e-006    5.50e-006    1.10e-002
-                      Ca[13C]O2[18O](s)    3.39e-008    3.39e-008    6.78e-005
-                      Ca[13C]O[18O]2(s)    6.96e-011    6.96e-011    1.39e-007
-                       Ca[13C][18O]3(s)    4.76e-014    4.76e-014    9.52e-011
-                           Ca[14C]O3(s)    3.74e-018    3.74e-018    7.48e-015
-                      Ca[14C]O2[18O](s)    2.30e-020    2.30e-020    4.61e-017
-                      Ca[14C]O[18O]2(s)    4.73e-023    4.73e-023    9.45e-020
-                       Ca[14C][18O]3(s)    3.23e-026    3.13e-026    6.47e-023
-
---------------------------------Isotope Ratios---------------------------------
-
-            Isotope Ratio	       Ratio	    Input Units
-
-     R(18O)              	1.99520e-003	        -4.9879  permil    
-     R(13C)              	1.11632e-002	        -1.5245  permil    
-     R(14C)              	7.55634e-015	        0.64261  pmc       
-     R(18O) H2O(l)       	1.99520e-003	        -4.9894  permil    
-     R(18O) OH-          	1.92123e-003	        -41.877  permil    
-     R(18O) H3O+         	2.04133e-003	         18.019  permil    
-     R(13C) CO2(aq)      	1.10833e-002	        -8.6701  permil    
-     R(14C) CO2(aq)      	7.44850e-015	        0.63344  pmc       
-     R(18O) CO2(aq)      	2.07916e-003	         36.885  permil    
-     R(18O) HCO3-        	1.99520e-003	        -4.9894  permil    
-     R(13C) HCO3-        	1.11797e-002	      -0.045674  permil    
-     R(14C) HCO3-        	7.57866e-015	        0.64451  pmc       
-     R(18O) CO3-2        	1.99520e-003	        -4.9894  permil    
-     R(13C) CO3-2        	1.11636e-002	        -1.4807  permil    
-     R(14C) CO3-2        	7.55693e-015	        0.64266  pmc       
-     R(13C) CH4(aq)      	1.10833e-002	        -8.6701  permil    
-     R(14C) CH4(aq)      	7.44850e-015	        0.63344  pmc       
-     R(18O) Calcite      	2.05264e-003	         23.657  permil    
-     R(13C) Calcite      	1.12018e-002	         1.9349  permil    
-     R(14C) Calcite      	7.60871e-015	        0.64706  pmc       
-
---------------------------------Isotope Alphas---------------------------------
-
-                                                              1000ln(Alpha)
-                                                         ----------------------
-     Isotope Ratio                   Solution alpha      Solution        25.0 C
-
-Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
-Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
-Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1  -7.9936e-012             0
-Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
-Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1  -1.6926e-009             0
-Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
-Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
-Alpha 13C CH4(aq)/CO2(aq)                         1  -7.3275e-012             0
-Alpha 14C CH4(aq)/CO2(aq)                         1  -2.9976e-012             0
-Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
-Alpha 13C Calcite/CO2(aq)                    1.0107        10.641        10.641
-Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	C                5.840e-003  5.823e-003
-	Ca               2.451e-003  2.444e-003
-	[13C]            6.519e-005  6.500e-005
-	[14C]            4.413e-017  4.400e-017
-	[18O]            1.109e-001  1.106e-001
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   6.989      Charge balance
-                                       pe  =  -1.828      Adjusted to redox equilibrium
-                        Activity of water  =   0.998
-                           Ionic strength  =  7.138e-003
-                       Mass of water (kg)  =  9.971e-001
-                 Total alkalinity (eq/kg)  =  4.902e-003
-                       Total CO2 (mol/kg)  =  5.840e-003
-                      Temperature (deg C)  =  25.00
-                  Electrical balance (eq)  = -2.529e-015
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  31
-                                  Total H  = 1.110126e+002
-                                  Total O  = 5.540996e+001
-
-----------------------------Distribution of species----------------------------
-
-                                               Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
-
-   H3O+           1.111e-007  1.027e-007    -6.954    -6.989    -0.034     (0)  
-   OH-            1.063e-007  9.713e-008    -6.973    -7.013    -0.039     (0)  
-   H2O            5.556e+001  9.980e-001     1.745    -0.001     0.000     18.07
-C(-4)        1.284e-020
-   CH4            1.284e-020  1.286e-020   -19.891   -19.891     0.001     (0)  
-C(4)         5.840e-003
-   HCO3-          4.703e-003  4.303e-003    -2.328    -2.366    -0.039     (0)  
-   CO2            9.958e-004  9.974e-004    -3.002    -3.001     0.001     (0)  
-   CaHCO3+        9.932e-005  9.111e-005    -4.003    -4.040    -0.037     (0)  
-   HCO[18O]O-     9.384e-006  8.585e-006    -5.028    -5.066    -0.039     (0)  
-   HCO2[18O]-     9.384e-006  8.585e-006    -5.028    -5.066    -0.039     (0)  
-   HC[18O]O2-     9.384e-006  8.585e-006    -5.028    -5.066    -0.039     (0)  
-   CaCO3          5.460e-006  5.469e-006    -5.263    -5.262     0.001     (0)  
-   CO[18O]        4.141e-006  4.148e-006    -5.383    -5.382     0.001     (0)  
-   CO3-2          2.801e-006  1.962e-006    -5.553    -5.707    -0.155     (0)  
-   CaHCO2[18O]+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaCO2[18O]     3.268e-008  3.274e-008    -7.486    -7.485     0.001     (0)  
-   HC[18O]O[18O]-  1.872e-008  1.713e-008    -7.728    -7.766    -0.039     (0)  
-   HCO[18O]2-     1.872e-008  1.713e-008    -7.728    -7.766    -0.039     (0)  
-   HC[18O]2O-     1.872e-008  1.713e-008    -7.728    -7.766    -0.039     (0)  
-   CO2[18O]-2     1.677e-008  1.175e-008    -7.776    -7.930    -0.155     (0)  
-Ca           2.451e-003
-   Ca+2           2.345e-003  1.659e-003    -2.630    -2.780    -0.150     (0)  
-   CaHCO3+        9.932e-005  9.111e-005    -4.003    -4.040    -0.037     (0)  
-   CaCO3          5.460e-006  5.469e-006    -5.263    -5.262     0.001     (0)  
-   CaH[13C]O3+    1.110e-006  1.019e-006    -5.955    -5.992    -0.037     (0)  
-   CaHCO2[18O]+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   Ca[13C]O3      6.096e-008  6.106e-008    -7.215    -7.214     0.001     (0)  
-   CaCO2[18O]     3.268e-008  3.274e-008    -7.486    -7.485     0.001     (0)  
-H(0)         6.759e-014
-   H2             3.380e-014  3.385e-014   -13.471   -13.470     0.001     (0)  
-O(0)         0.000e+000
-   O2             0.000e+000  0.000e+000   -65.442   -65.441     0.001     (0)  
-   O[18O]         0.000e+000  0.000e+000   -67.841   -67.840     0.001     (0)  
-[13C](-4)    1.423e-022
-   [13C]H4        1.423e-022  1.425e-022   -21.847   -21.846     0.001     (0)  
-[13C](4)     6.519e-005
-   H[13C]O3-      5.258e-005  4.811e-005    -4.279    -4.318    -0.039     (0)  
-   [13C]O2        1.104e-005  1.105e-005    -4.957    -4.956     0.001     (0)  
-   CaH[13C]O3+    1.110e-006  1.019e-006    -5.955    -5.992    -0.037     (0)  
-   H[13C]O[18O]O-  1.049e-007  9.598e-008    -6.979    -7.018    -0.039     (0)  
-   H[13C]O2[18O]-  1.049e-007  9.598e-008    -6.979    -7.018    -0.039     (0)  
-   H[13C][18O]O2-  1.049e-007  9.598e-008    -6.979    -7.018    -0.039     (0)  
-   Ca[13C]O3      6.096e-008  6.106e-008    -7.215    -7.214     0.001     (0)  
-   [13C]O[18O]    4.589e-008  4.597e-008    -7.338    -7.338     0.001     (0)  
-   [13C]O3-2      3.127e-008  2.191e-008    -7.505    -7.659    -0.155     (0)  
-   CaH[13C]O2[18O]+  2.215e-009  2.032e-009    -8.655    -8.692    -0.037     (0)  
-   CaH[13C]O[18O]O+  2.215e-009  2.032e-009    -8.655    -8.692    -0.037     (0)  
-   CaH[13C][18O]O2+  2.215e-009  2.032e-009    -8.655    -8.692    -0.037     (0)  
-   Ca[13C]O2[18O]  3.649e-010  3.655e-010    -9.438    -9.437     0.001     (0)  
-   H[13C][18O]O[18O]-  2.093e-010  1.915e-010    -9.679    -9.718    -0.039     (0)  
-   H[13C][18O]2O-  2.093e-010  1.915e-010    -9.679    -9.718    -0.039     (0)  
-   H[13C]O[18O]2-  2.093e-010  1.915e-010    -9.679    -9.718    -0.039     (0)  
-   [13C]O2[18O]-2  1.872e-010  1.311e-010    -9.728    -9.882    -0.155     (0)  
-[14C](-4)    9.564e-035
-   [14C]H4        9.564e-035  9.579e-035   -34.019   -34.019     0.001     (0)  
-[14C](4)     4.413e-017
-   H[14C]O3-      3.565e-017  3.261e-017   -16.448   -16.487    -0.039     (0)  
-   [14C]O2        7.417e-018  7.429e-018   -17.130   -17.129     0.001     (0)  
-   CaH[14C]O3+    7.527e-019  6.905e-019   -18.123   -18.161    -0.037     (0)  
-   H[14C][18O]O2-  7.112e-020  6.507e-020   -19.148   -19.187    -0.039     (0)  
-   H[14C]O[18O]O-  7.112e-020  6.507e-020   -19.148   -19.187    -0.039     (0)  
-   H[14C]O2[18O]-  7.112e-020  6.507e-020   -19.148   -19.187    -0.039     (0)  
-   Ca[14C]O3      4.126e-020  4.133e-020   -19.384   -19.384     0.001     (0)  
-   [14C]O[18O]    3.084e-020  3.089e-020   -19.511   -19.510     0.001     (0)  
-   [14C]O3-2      2.117e-020  1.483e-020   -19.674   -19.829    -0.155     (0)  
-   CaH[14C]O2[18O]+  1.502e-021  1.378e-021   -20.823   -20.861    -0.037     (0)  
-   CaH[14C][18O]O2+  1.502e-021  1.378e-021   -20.823   -20.861    -0.037     (0)  
-   CaH[14C]O[18O]O+  1.502e-021  1.378e-021   -20.823   -20.861    -0.037     (0)  
-   Ca[14C]O2[18O]  2.470e-022  2.474e-022   -21.607   -21.607     0.001     (0)  
-   H[14C][18O]2O-  1.419e-022  1.298e-022   -21.848   -21.887    -0.039     (0)  
-   H[14C][18O]O[18O]-  1.419e-022  1.298e-022   -21.848   -21.887    -0.039     (0)  
-   H[14C]O[18O]2-  1.419e-022  1.298e-022   -21.848   -21.887    -0.039     (0)  
-   [14C]O2[18O]-2  1.267e-022  8.876e-023   -21.897   -22.052    -0.155     (0)  
-[18O](-2)    1.109e-001
-   H2[18O]        1.108e-001  1.991e-003    -0.955    -2.701    -1.746     (0)  
-   HCO2[18O]-     9.384e-006  8.585e-006    -5.028    -5.066    -0.039     (0)  
-   HC[18O]O2-     9.384e-006  8.585e-006    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-     9.384e-006  8.585e-006    -5.028    -5.066    -0.039     (0)  
-   CO[18O]        4.141e-006  4.148e-006    -5.383    -5.382     0.001     (0)  
-   CaHCO2[18O]+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-[18O](0)     0.000e+000
-   O[18O]         0.000e+000  0.000e+000   -67.841   -67.840     0.001     (0)  
-   [18O]2         0.000e+000  0.000e+000   -70.842   -70.841     0.001     (0)  
-
-------------------------------Saturation indices-------------------------------
-
-	Phase               SI   log IAP   log K(298 K,   1 atm)
-
-	[13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
-	[13C]H4(g)      -18.99    -21.85   -2.86  [13C]H4
-	[13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
-	[13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
-	[14C][18O]2(g)  -21.03    -22.53   -1.50  [14C][18O]2
-	[14C]H4(g)      -31.16    -34.02   -2.86  [14C]H4
-	[14C]O2(g)      -15.66    -17.13   -1.47  [14C]O2
-	[14C]O[18O](g)  -18.04    -19.83   -1.79  [14C]O[18O]
-	[18O]2(g)       -68.55    -70.84   -2.29  [18O]2
-	C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
-	Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
-	Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
-	Ca[13C]O3(s)     -1.96      6.24    8.20  Ca[13C]O3
-	Ca[13C]O[18O]2(s)  -6.86      0.84    7.69  Ca[13C]O[18O]2
-	Ca[14C][18O]3(s) -22.19    -14.03    8.15  Ca[14C][18O]3
-	Ca[14C]O2[18O](s) -16.34     -8.63    7.70  Ca[14C]O2[18O]
-	Ca[14C]O3(s)    -14.13     -5.93    8.19  Ca[14C]O3
-	Ca[14C]O[18O]2(s) -19.02    -11.33    7.69  Ca[14C]O[18O]2
-	CaC[18O]3(s)     -8.07      0.09    8.16  CaC[18O]3
-	CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
-	CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
-	Calcite          -0.01     -8.49   -8.48  CaCO3
-	CH4(g)          -17.03    -19.89   -2.86  CH4
-	CO2(g)           -1.53     -3.00   -1.47  CO2
-	CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-	H2(g)           -10.32    -13.47   -3.15  H2
-	H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
-	H2O(g)           -1.51     -0.00    1.51  H2O
-	O2(g)           -62.55    -65.44   -2.89  O2
-	O[18O](g)       -65.25    -68.14   -2.89  O[18O]
-
-
-------------------
-End of simulation.
-------------------
-
--------------------------------------
-Reading input data for simulation 68.
--------------------------------------
-
-	USE solution 1	
-	USE solid_solution 1	
-	USE reaction 1	
-	SAVE solution 1	        
-	END	
------------------------------------------
-Beginning of batch-reaction calculations.
------------------------------------------
-
-Reaction step 1.
-
-Using solution 1.	Solution after simulation 67.
-Using solid solution assemblage 1.	With [14C]
-Using reaction 1.	
-
-Reaction 1.	
-
-	 5.000e-004 moles of the following reaction have been added:
-
-	                 Relative
-	Reactant            moles
-
-	CaCO2[18O](s)        0.00608
-	CaCO[18O]2(s)        0.00001
-	CaC[18O]3(s)         0.00000
-	Ca[13C]O2[18O](s)      0.00007
-	Ca[13C]O3(s)         0.01101
-	Ca[13C]O[18O]2(s)      0.00000
-	Ca[13C][18O]3(s)      0.00000
-	Calcite              0.98283
-
-	                 Relative
-	Element             moles
-	C                    0.98893
-	Ca                   1.00000
-	O                    2.99384
-	[13C]                0.01108
-	[18O]                0.00618
-
-----------------------------------User print-----------------------------------
-
-Calcite added:   3.0500e-002 
-
---------------------------------Solid solutions--------------------------------
-
-
-Solid solution                Component        Moles  Delta moles   Mole fract
-
-Calcite                                    5.00e-004
-                                Calcite    4.91e-004    4.91e-004    9.83e-001
-                          CaCO2[18O](s)    3.03e-006    3.03e-006    6.05e-003
-                          CaCO[18O]2(s)    6.21e-009    6.21e-009    1.24e-005
-                           CaC[18O]3(s)    4.25e-012    4.25e-012    8.50e-009
-                           Ca[13C]O3(s)    5.50e-006    5.50e-006    1.10e-002
-                      Ca[13C]O2[18O](s)    3.39e-008    3.39e-008    6.78e-005
-                      Ca[13C]O[18O]2(s)    6.96e-011    6.96e-011    1.39e-007
-                       Ca[13C][18O]3(s)    4.76e-014    4.76e-014    9.52e-011
-                           Ca[14C]O3(s)    3.44e-018    3.44e-018    6.89e-015
-                      Ca[14C]O2[18O](s)    2.12e-020    2.12e-020    4.24e-017
-                      Ca[14C]O[18O]2(s)    4.35e-023    4.35e-023    8.71e-020
-                       Ca[14C][18O]3(s)    2.98e-026    2.88e-026    5.96e-023
-
---------------------------------Isotope Ratios---------------------------------
-
-            Isotope Ratio	       Ratio	    Input Units
-
-     R(18O)              	1.99520e-003	        -4.9878  permil    
-     R(13C)              	1.11633e-002	        -1.5137  permil    
-     R(14C)              	6.96111e-015	        0.59199  pmc       
-     R(18O) H2O(l)       	1.99520e-003	        -4.9893  permil    
-     R(18O) OH-          	1.92123e-003	        -41.877  permil    
-     R(18O) H3O+         	2.04133e-003	         18.019  permil    
-     R(13C) CO2(aq)      	1.10834e-002	        -8.6595  permil    
-     R(14C) CO2(aq)      	6.86176e-015	        0.58354  pmc       
-     R(18O) CO2(aq)      	2.07916e-003	         36.885  permil    
-     R(18O) HCO3-        	1.99520e-003	        -4.9893  permil    
-     R(13C) HCO3-        	1.11798e-002	      -0.034937  permil    
-     R(14C) HCO3-        	6.98167e-015	        0.59374  pmc       
-     R(18O) CO3-2        	1.99520e-003	        -4.9893  permil    
-     R(13C) CO3-2        	1.11638e-002	          -1.47  permil    
-     R(14C) CO3-2        	6.96165e-015	        0.59203  pmc       
-     R(13C) CH4(aq)      	1.10834e-002	        -8.6595  permil    
-     R(14C) CH4(aq)      	6.86176e-015	        0.58354  pmc       
-     R(18O) Calcite      	2.05264e-003	         23.657  permil    
-     R(13C) Calcite      	1.12020e-002	         1.9456  permil    
-     R(14C) Calcite      	7.00936e-015	        0.59609  pmc       
-
---------------------------------Isotope Alphas---------------------------------
-
-                                                              1000ln(Alpha)
-                                                         ----------------------
-     Isotope Ratio                   Solution alpha      Solution        25.0 C
-
-Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
-Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
-Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1  -1.1102e-012             0
-Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
-Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1  -1.7079e-009             0
-Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
-Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
-Alpha 13C CH4(aq)/CO2(aq)                         1   8.2157e-012             0
-Alpha 14C CH4(aq)/CO2(aq)                         1  -3.9968e-012             0
-Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
-Alpha 13C Calcite/CO2(aq)                    1.0107        10.641        10.641
-Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	C                5.840e-003  5.823e-003
-	Ca               2.451e-003  2.444e-003
-	[13C]            6.519e-005  6.500e-005
-	[14C]            4.065e-017  4.053e-017
-	[18O]            1.109e-001  1.106e-001
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   6.989      Charge balance
-                                       pe  =  -2.004      Adjusted to redox equilibrium
-                        Activity of water  =   0.998
-                           Ionic strength  =  7.138e-003
-                       Mass of water (kg)  =  9.971e-001
-                 Total alkalinity (eq/kg)  =  4.902e-003
-                       Total CO2 (mol/kg)  =  5.840e-003
-                      Temperature (deg C)  =  25.00
-                  Electrical balance (eq)  = -2.546e-015
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  36
-                                  Total H  = 1.110126e+002
-                                  Total O  = 5.540996e+001
-
-----------------------------Distribution of species----------------------------
-
-                                               Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
-
-   H3O+           1.111e-007  1.027e-007    -6.954    -6.989    -0.034     (0)  
-   OH-            1.063e-007  9.713e-008    -6.973    -7.013    -0.039     (0)  
-   H2O            5.556e+001  9.980e-001     1.745    -0.001     0.000     18.07
-C(-4)        3.331e-019
-   CH4            3.331e-019  3.337e-019   -18.477   -18.477     0.001     (0)  
-C(4)         5.840e-003
-   HCO3-          4.703e-003  4.303e-003    -2.328    -2.366    -0.039     (0)  
-   CO2            9.958e-004  9.974e-004    -3.002    -3.001     0.001     (0)  
-   CaHCO3+        9.932e-005  9.111e-005    -4.003    -4.040    -0.037     (0)  
-   HCO2[18O]-     9.384e-006  8.585e-006    -5.028    -5.066    -0.039     (0)  
-   HC[18O]O2-     9.384e-006  8.585e-006    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-     9.384e-006  8.585e-006    -5.028    -5.066    -0.039     (0)  
-   CaCO3          5.460e-006  5.469e-006    -5.263    -5.262     0.001     (0)  
-   CO[18O]        4.141e-006  4.148e-006    -5.383    -5.382     0.001     (0)  
-   CO3-2          2.801e-006  1.962e-006    -5.553    -5.707    -0.155     (0)  
-   CaHCO2[18O]+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaCO2[18O]     3.268e-008  3.274e-008    -7.486    -7.485     0.001     (0)  
-   HC[18O]O[18O]-  1.872e-008  1.713e-008    -7.728    -7.766    -0.039     (0)  
-   HCO[18O]2-     1.872e-008  1.713e-008    -7.728    -7.766    -0.039     (0)  
-   HC[18O]2O-     1.872e-008  1.713e-008    -7.728    -7.766    -0.039     (0)  
-   CO2[18O]-2     1.677e-008  1.175e-008    -7.776    -7.930    -0.155     (0)  
-Ca           2.451e-003
-   Ca+2           2.345e-003  1.659e-003    -2.630    -2.780    -0.150     (0)  
-   CaHCO3+        9.932e-005  9.111e-005    -4.003    -4.040    -0.037     (0)  
-   CaCO3          5.460e-006  5.469e-006    -5.263    -5.262     0.001     (0)  
-   CaH[13C]O3+    1.110e-006  1.019e-006    -5.955    -5.992    -0.037     (0)  
-   CaHCO2[18O]+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   Ca[13C]O3      6.096e-008  6.106e-008    -7.215    -7.214     0.001     (0)  
-   CaCO2[18O]     3.268e-008  3.274e-008    -7.486    -7.485     0.001     (0)  
-H(0)         1.526e-013
-   H2             7.628e-014  7.640e-014   -13.118   -13.117     0.001     (0)  
-O(0)         0.000e+000
-   O2             0.000e+000  0.000e+000   -66.149   -66.148     0.001     (0)  
-   O[18O]         0.000e+000  0.000e+000   -68.548   -68.547     0.001     (0)  
-[13C](-4)    3.692e-021
-   [13C]H4        3.692e-021  3.698e-021   -20.433   -20.432     0.001     (0)  
-[13C](4)     6.519e-005
-   H[13C]O3-      5.258e-005  4.811e-005    -4.279    -4.318    -0.039     (0)  
-   [13C]O2        1.104e-005  1.105e-005    -4.957    -4.956     0.001     (0)  
-   CaH[13C]O3+    1.110e-006  1.019e-006    -5.955    -5.992    -0.037     (0)  
-   H[13C]O2[18O]-  1.049e-007  9.598e-008    -6.979    -7.018    -0.039     (0)  
-   H[13C][18O]O2-  1.049e-007  9.598e-008    -6.979    -7.018    -0.039     (0)  
-   H[13C]O[18O]O-  1.049e-007  9.598e-008    -6.979    -7.018    -0.039     (0)  
-   Ca[13C]O3      6.096e-008  6.106e-008    -7.215    -7.214     0.001     (0)  
-   [13C]O[18O]    4.589e-008  4.597e-008    -7.338    -7.338     0.001     (0)  
-   [13C]O3-2      3.127e-008  2.191e-008    -7.505    -7.659    -0.155     (0)  
-   CaH[13C]O[18O]O+  2.215e-009  2.032e-009    -8.655    -8.692    -0.037     (0)  
-   CaH[13C][18O]O2+  2.215e-009  2.032e-009    -8.655    -8.692    -0.037     (0)  
-   CaH[13C]O2[18O]+  2.215e-009  2.032e-009    -8.655    -8.692    -0.037     (0)  
-   Ca[13C]O2[18O]  3.649e-010  3.655e-010    -9.438    -9.437     0.001     (0)  
-   H[13C][18O]O[18O]-  2.093e-010  1.915e-010    -9.679    -9.718    -0.039     (0)  
-   H[13C][18O]2O-  2.093e-010  1.915e-010    -9.679    -9.718    -0.039     (0)  
-   H[13C]O[18O]2-  2.093e-010  1.915e-010    -9.679    -9.718    -0.039     (0)  
-   [13C]O2[18O]-2  1.872e-010  1.311e-010    -9.728    -9.882    -0.155     (0)  
-[14C](-4)    2.286e-033
-   [14C]H4        2.286e-033  2.290e-033   -32.641   -32.640     0.001     (0)  
-[14C](4)     4.065e-017
-   H[14C]O3-      3.284e-017  3.004e-017   -16.484   -16.522    -0.039     (0)  
-   [14C]O2        6.833e-018  6.844e-018   -17.165   -17.165     0.001     (0)  
-   CaH[14C]O3+    6.934e-019  6.361e-019   -18.159   -18.196    -0.037     (0)  
-   H[14C][18O]O2-  6.552e-020  5.994e-020   -19.184   -19.222    -0.039     (0)  
-   H[14C]O[18O]O-  6.552e-020  5.994e-020   -19.184   -19.222    -0.039     (0)  
-   H[14C]O2[18O]-  6.552e-020  5.994e-020   -19.184   -19.222    -0.039     (0)  
-   Ca[14C]O3      3.801e-020  3.808e-020   -19.420   -19.419     0.001     (0)  
-   [14C]O[18O]    2.841e-020  2.846e-020   -19.546   -19.546     0.001     (0)  
-   [14C]O3-2      1.950e-020  1.366e-020   -19.710   -19.865    -0.155     (0)  
-   CaH[14C]O2[18O]+  1.384e-021  1.269e-021   -20.859   -20.896    -0.037     (0)  
-   CaH[14C][18O]O2+  1.384e-021  1.269e-021   -20.859   -20.896    -0.037     (0)  
-   CaH[14C]O[18O]O+  1.384e-021  1.269e-021   -20.859   -20.896    -0.037     (0)  
-   Ca[14C]O2[18O]  2.275e-022  2.279e-022   -21.643   -21.642     0.001     (0)  
-   H[14C][18O]O[18O]-  1.307e-022  1.196e-022   -21.884   -21.922    -0.039     (0)  
-   H[14C]O[18O]2-  1.307e-022  1.196e-022   -21.884   -21.922    -0.039     (0)  
-   H[14C][18O]2O-  1.307e-022  1.196e-022   -21.884   -21.922    -0.039     (0)  
-   [14C]O2[18O]-2  1.167e-022  8.177e-023   -21.933   -22.087    -0.155     (0)  
-[18O](-2)    1.109e-001
-   H2[18O]        1.108e-001  1.991e-003    -0.955    -2.701    -1.746     (0)  
-   HCO2[18O]-     9.384e-006  8.585e-006    -5.028    -5.066    -0.039     (0)  
-   HC[18O]O2-     9.384e-006  8.585e-006    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-     9.384e-006  8.585e-006    -5.028    -5.066    -0.039     (0)  
-   CO[18O]        4.141e-006  4.148e-006    -5.383    -5.382     0.001     (0)  
-   CaHCO2[18O]+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-[18O](0)     0.000e+000
-   O[18O]         0.000e+000  0.000e+000   -68.548   -68.547     0.001     (0)  
-   [18O]2         0.000e+000  0.000e+000   -71.549   -71.548     0.001     (0)  
-
-------------------------------Saturation indices-------------------------------
-
-	Phase               SI   log IAP   log K(298 K,   1 atm)
-
-	[13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
-	[13C]H4(g)      -17.57    -20.43   -2.86  [13C]H4
-	[13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
-	[13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
-	[14C][18O]2(g)  -21.06    -22.56   -1.50  [14C][18O]2
-	[14C]H4(g)      -29.78    -32.64   -2.86  [14C]H4
-	[14C]O2(g)      -15.70    -17.16   -1.47  [14C]O2
-	[14C]O[18O](g)  -18.08    -19.86   -1.79  [14C]O[18O]
-	[18O]2(g)       -69.26    -71.55   -2.29  [18O]2
-	C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
-	Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
-	Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
-	Ca[13C]O3(s)     -1.96      6.24    8.20  Ca[13C]O3
-	Ca[13C]O[18O]2(s)  -6.86      0.84    7.69  Ca[13C]O[18O]2
-	Ca[14C][18O]3(s) -22.22    -14.07    8.15  Ca[14C][18O]3
-	Ca[14C]O2[18O](s) -16.37     -8.67    7.70  Ca[14C]O2[18O]
-	Ca[14C]O3(s)    -14.16     -5.97    8.19  Ca[14C]O3
-	Ca[14C]O[18O]2(s) -19.06    -11.37    7.69  Ca[14C]O[18O]2
-	CaC[18O]3(s)     -8.07      0.09    8.16  CaC[18O]3
-	CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
-	CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
-	Calcite          -0.01     -8.49   -8.48  CaCO3
-	CH4(g)          -15.62    -18.48   -2.86  CH4
-	CO2(g)           -1.53     -3.00   -1.47  CO2
-	CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-	H2(g)            -9.97    -13.12   -3.15  H2
-	H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
-	H2O(g)           -1.51     -0.00    1.51  H2O
-	O2(g)           -63.26    -66.15   -2.89  O2
-	O[18O](g)       -65.96    -68.85   -2.89  O[18O]
-
-
-------------------
-End of simulation.
-------------------
-
--------------------------------------
-Reading input data for simulation 69.
--------------------------------------
-
-	USE solution 1	
-	USE solid_solution 1	
-	USE reaction 1	
-	SAVE solution 1	        
-	END	
------------------------------------------
-Beginning of batch-reaction calculations.
------------------------------------------
-
-Reaction step 1.
-
-Using solution 1.	Solution after simulation 68.
-Using solid solution assemblage 1.	With [14C]
-Using reaction 1.	
-
-Reaction 1.	
-
-	 5.000e-004 moles of the following reaction have been added:
-
-	                 Relative
-	Reactant            moles
-
-	CaCO2[18O](s)        0.00608
-	CaCO[18O]2(s)        0.00001
-	CaC[18O]3(s)         0.00000
-	Ca[13C]O2[18O](s)      0.00007
-	Ca[13C]O3(s)         0.01101
-	Ca[13C]O[18O]2(s)      0.00000
-	Ca[13C][18O]3(s)      0.00000
-	Calcite              0.98283
-
-	                 Relative
-	Element             moles
-	C                    0.98893
-	Ca                   1.00000
-	O                    2.99384
-	[13C]                0.01108
-	[18O]                0.00618
-
-----------------------------------User print-----------------------------------
-
-Calcite added:   3.1000e-002 
-
---------------------------------Solid solutions--------------------------------
-
-
-Solid solution                Component        Moles  Delta moles   Mole fract
-
-Calcite                                    5.00e-004
-                                Calcite    4.91e-004    4.91e-004    9.83e-001
-                          CaCO2[18O](s)    3.03e-006    3.03e-006    6.05e-003
-                          CaCO[18O]2(s)    6.21e-009    6.21e-009    1.24e-005
-                           CaC[18O]3(s)    4.25e-012    4.25e-012    8.50e-009
-                           Ca[13C]O3(s)    5.51e-006    5.51e-006    1.10e-002
-                      Ca[13C]O2[18O](s)    3.39e-008    3.39e-008    6.78e-005
-                      Ca[13C]O[18O]2(s)    6.96e-011    6.96e-011    1.39e-007
-                       Ca[13C][18O]3(s)    4.76e-014    4.76e-014    9.52e-011
-                           Ca[14C]O3(s)    3.17e-018    3.17e-018    6.35e-015
-                      Ca[14C]O2[18O](s)    1.95e-020    1.95e-020    3.91e-017
-                      Ca[14C]O[18O]2(s)    4.01e-023    4.01e-023    8.02e-020
-                       Ca[14C][18O]3(s)    2.74e-026    2.64e-026    5.49e-023
-
---------------------------------Isotope Ratios---------------------------------
-
-            Isotope Ratio	       Ratio	    Input Units
-
-     R(18O)              	1.99520e-003	        -4.9876  permil    
-     R(13C)              	1.11634e-002	        -1.5039  permil    
-     R(14C)              	6.41277e-015	        0.54536  pmc       
-     R(18O) H2O(l)       	1.99520e-003	        -4.9891  permil    
-     R(18O) OH-          	1.92123e-003	        -41.877  permil    
-     R(18O) H3O+         	2.04133e-003	         18.019  permil    
-     R(13C) CO2(aq)      	1.10835e-002	        -8.6497  permil    
-     R(14C) CO2(aq)      	6.32125e-015	        0.53757  pmc       
-     R(18O) CO2(aq)      	2.07916e-003	         36.885  permil    
-     R(18O) HCO3-        	1.99520e-003	        -4.9891  permil    
-     R(13C) HCO3-        	1.11799e-002	      -0.025043  permil    
-     R(14C) HCO3-        	6.43171e-015	        0.54697  pmc       
-     R(18O) CO3-2        	1.99520e-003	        -4.9891  permil    
-     R(13C) CO3-2        	1.11639e-002	        -1.4601  permil    
-     R(14C) CO3-2        	6.41327e-015	         0.5454  pmc       
-     R(13C) CH4(aq)      	1.10835e-002	        -8.6497  permil    
-     R(14C) CH4(aq)      	6.32125e-015	        0.53757  pmc       
-     R(18O) Calcite      	2.05264e-003	         23.657  permil    
-     R(13C) Calcite      	1.12021e-002	         1.9556  permil    
-     R(14C) Calcite      	6.45722e-015	        0.54914  pmc       
-
---------------------------------Isotope Alphas---------------------------------
-
-                                                              1000ln(Alpha)
-                                                         ----------------------
-     Isotope Ratio                   Solution alpha      Solution        25.0 C
-
-Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
-Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
-Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1  -3.8858e-012             0
-Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
-Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1  -1.6187e-009             0
-Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
-Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
-Alpha 13C CH4(aq)/CO2(aq)                         1   -1.521e-011             0
-Alpha 14C CH4(aq)/CO2(aq)                         1  -1.5099e-011             0
-Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
-Alpha 13C Calcite/CO2(aq)                    1.0107        10.641        10.641
-Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	C                5.840e-003  5.823e-003
-	Ca               2.451e-003  2.444e-003
-	[13C]            6.519e-005  6.500e-005
-	[14C]            3.745e-017  3.734e-017
-	[18O]            1.109e-001  1.106e-001
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   6.989      Charge balance
-                                       pe  =  -2.021      Adjusted to redox equilibrium
-                        Activity of water  =   0.998
-                           Ionic strength  =  7.138e-003
-                       Mass of water (kg)  =  9.971e-001
-                 Total alkalinity (eq/kg)  =  4.902e-003
-                       Total CO2 (mol/kg)  =  5.840e-003
-                      Temperature (deg C)  =  25.00
-                  Electrical balance (eq)  = -2.535e-015
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  22
-                                  Total H  = 1.110126e+002
-                                  Total O  = 5.540996e+001
-
-----------------------------Distribution of species----------------------------
-
-                                               Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
-
-   H3O+           1.111e-007  1.027e-007    -6.954    -6.989    -0.034     (0)  
-   OH-            1.063e-007  9.713e-008    -6.973    -7.013    -0.039     (0)  
-   H2O            5.556e+001  9.980e-001     1.745    -0.001     0.000     18.07
-C(-4)        4.562e-019
-   CH4            4.562e-019  4.569e-019   -18.341   -18.340     0.001     (0)  
-C(4)         5.840e-003
-   HCO3-          4.703e-003  4.303e-003    -2.328    -2.366    -0.039     (0)  
-   CO2            9.958e-004  9.974e-004    -3.002    -3.001     0.001     (0)  
-   CaHCO3+        9.932e-005  9.111e-005    -4.003    -4.040    -0.037     (0)  
-   HC[18O]O2-     9.384e-006  8.585e-006    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-     9.384e-006  8.585e-006    -5.028    -5.066    -0.039     (0)  
-   HCO2[18O]-     9.384e-006  8.585e-006    -5.028    -5.066    -0.039     (0)  
-   CaCO3          5.460e-006  5.469e-006    -5.263    -5.262     0.001     (0)  
-   CO[18O]        4.141e-006  4.148e-006    -5.383    -5.382     0.001     (0)  
-   CO3-2          2.801e-006  1.962e-006    -5.553    -5.707    -0.155     (0)  
-   CaHCO2[18O]+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaCO2[18O]     3.268e-008  3.274e-008    -7.486    -7.485     0.001     (0)  
-   HC[18O]O[18O]-  1.872e-008  1.713e-008    -7.728    -7.766    -0.039     (0)  
-   HCO[18O]2-     1.872e-008  1.713e-008    -7.728    -7.766    -0.039     (0)  
-   HC[18O]2O-     1.872e-008  1.713e-008    -7.728    -7.766    -0.039     (0)  
-   CO2[18O]-2     1.677e-008  1.175e-008    -7.776    -7.930    -0.155     (0)  
-Ca           2.451e-003
-   Ca+2           2.345e-003  1.659e-003    -2.630    -2.780    -0.150     (0)  
-   CaHCO3+        9.932e-005  9.111e-005    -4.003    -4.040    -0.037     (0)  
-   CaCO3          5.460e-006  5.469e-006    -5.263    -5.262     0.001     (0)  
-   CaH[13C]O3+    1.110e-006  1.019e-006    -5.955    -5.992    -0.037     (0)  
-   CaHCO2[18O]+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   Ca[13C]O3      6.096e-008  6.106e-008    -7.215    -7.214     0.001     (0)  
-   CaCO2[18O]     3.268e-008  3.274e-008    -7.486    -7.485     0.001     (0)  
-H(0)         1.650e-013
-   H2             8.251e-014  8.265e-014   -13.083   -13.083     0.001     (0)  
-O(0)         0.000e+000
-   O2             0.000e+000  0.000e+000   -66.217   -66.216     0.001     (0)  
-   O[18O]         0.000e+000  0.000e+000   -68.616   -68.615     0.001     (0)  
-[13C](-4)    5.056e-021
-   [13C]H4        5.056e-021  5.065e-021   -20.296   -20.295     0.001     (0)  
-[13C](4)     6.519e-005
-   H[13C]O3-      5.258e-005  4.811e-005    -4.279    -4.318    -0.039     (0)  
-   [13C]O2        1.104e-005  1.105e-005    -4.957    -4.956     0.001     (0)  
-   CaH[13C]O3+    1.110e-006  1.019e-006    -5.955    -5.992    -0.037     (0)  
-   H[13C][18O]O2-  1.049e-007  9.598e-008    -6.979    -7.018    -0.039     (0)  
-   H[13C]O[18O]O-  1.049e-007  9.598e-008    -6.979    -7.018    -0.039     (0)  
-   H[13C]O2[18O]-  1.049e-007  9.598e-008    -6.979    -7.018    -0.039     (0)  
-   Ca[13C]O3      6.096e-008  6.106e-008    -7.215    -7.214     0.001     (0)  
-   [13C]O[18O]    4.589e-008  4.597e-008    -7.338    -7.338     0.001     (0)  
-   [13C]O3-2      3.127e-008  2.191e-008    -7.505    -7.659    -0.155     (0)  
-   CaH[13C][18O]O2+  2.215e-009  2.032e-009    -8.655    -8.692    -0.037     (0)  
-   CaH[13C]O2[18O]+  2.215e-009  2.032e-009    -8.655    -8.692    -0.037     (0)  
-   CaH[13C]O[18O]O+  2.215e-009  2.032e-009    -8.655    -8.692    -0.037     (0)  
-   Ca[13C]O2[18O]  3.649e-010  3.655e-010    -9.438    -9.437     0.001     (0)  
-   H[13C][18O]O[18O]-  2.093e-010  1.915e-010    -9.679    -9.718    -0.039     (0)  
-   H[13C][18O]2O-  2.093e-010  1.915e-010    -9.679    -9.718    -0.039     (0)  
-   H[13C]O[18O]2-  2.093e-010  1.915e-010    -9.679    -9.718    -0.039     (0)  
-   [13C]O2[18O]-2  1.872e-010  1.311e-010    -9.728    -9.882    -0.155     (0)  
-[14C](-4)    2.884e-033
-   [14C]H4        2.884e-033  2.888e-033   -32.540   -32.539     0.001     (0)  
-[14C](4)     3.745e-017
-   H[14C]O3-      3.025e-017  2.768e-017   -16.519   -16.558    -0.039     (0)  
-   [14C]O2        6.295e-018  6.305e-018   -17.201   -17.200     0.001     (0)  
-   CaH[14C]O3+    6.388e-019  5.860e-019   -18.195   -18.232    -0.037     (0)  
-   H[14C][18O]O2-  6.036e-020  5.522e-020   -19.219   -19.258    -0.039     (0)  
-   H[14C]O[18O]O-  6.036e-020  5.522e-020   -19.219   -19.258    -0.039     (0)  
-   H[14C]O2[18O]-  6.036e-020  5.522e-020   -19.219   -19.258    -0.039     (0)  
-   Ca[14C]O3      3.502e-020  3.508e-020   -19.456   -19.455     0.001     (0)  
-   [14C]O[18O]    2.618e-020  2.622e-020   -19.582   -19.581     0.001     (0)  
-   [14C]O3-2      1.796e-020  1.258e-020   -19.746   -19.900    -0.155     (0)  
-   CaH[14C]O2[18O]+  1.275e-021  1.169e-021   -20.895   -20.932    -0.037     (0)  
-   CaH[14C][18O]O2+  1.275e-021  1.169e-021   -20.895   -20.932    -0.037     (0)  
-   CaH[14C]O[18O]O+  1.275e-021  1.169e-021   -20.895   -20.932    -0.037     (0)  
-   Ca[14C]O2[18O]  2.096e-022  2.100e-022   -21.679   -21.678     0.001     (0)  
-   H[14C]O[18O]2-  1.204e-022  1.102e-022   -21.919   -21.958    -0.039     (0)  
-   H[14C][18O]2O-  1.204e-022  1.102e-022   -21.919   -21.958    -0.039     (0)  
-   H[14C][18O]O[18O]-  1.204e-022  1.102e-022   -21.919   -21.958    -0.039     (0)  
-   [14C]O2[18O]-2  1.075e-022  7.533e-023   -21.968   -22.123    -0.155     (0)  
-[18O](-2)    1.109e-001
-   H2[18O]        1.108e-001  1.991e-003    -0.955    -2.701    -1.746     (0)  
-   HCO2[18O]-     9.384e-006  8.585e-006    -5.028    -5.066    -0.039     (0)  
-   HC[18O]O2-     9.384e-006  8.585e-006    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-     9.384e-006  8.585e-006    -5.028    -5.066    -0.039     (0)  
-   CO[18O]        4.141e-006  4.148e-006    -5.383    -5.382     0.001     (0)  
-   CaHCO2[18O]+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-[18O](0)     0.000e+000
-   O[18O]         0.000e+000  0.000e+000   -68.616   -68.615     0.001     (0)  
-   [18O]2         0.000e+000  0.000e+000   -71.617   -71.616     0.001     (0)  
-
-------------------------------Saturation indices-------------------------------
-
-	Phase               SI   log IAP   log K(298 K,   1 atm)
-
-	[13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
-	[13C]H4(g)      -17.44    -20.30   -2.86  [13C]H4
-	[13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
-	[13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
-	[14C][18O]2(g)  -21.10    -22.60   -1.50  [14C][18O]2
-	[14C]H4(g)      -29.68    -32.54   -2.86  [14C]H4
-	[14C]O2(g)      -15.73    -17.20   -1.47  [14C]O2
-	[14C]O[18O](g)  -18.11    -19.90   -1.79  [14C]O[18O]
-	[18O]2(g)       -69.33    -71.62   -2.29  [18O]2
-	C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
-	Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
-	Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
-	Ca[13C]O3(s)     -1.96      6.24    8.20  Ca[13C]O3
-	Ca[13C]O[18O]2(s)  -6.86      0.84    7.69  Ca[13C]O[18O]2
-	Ca[14C][18O]3(s) -22.26    -14.11    8.15  Ca[14C][18O]3
-	Ca[14C]O2[18O](s) -16.41     -8.71    7.70  Ca[14C]O2[18O]
-	Ca[14C]O3(s)    -14.20     -6.01    8.19  Ca[14C]O3
-	Ca[14C]O[18O]2(s) -19.10    -11.41    7.69  Ca[14C]O[18O]2
-	CaC[18O]3(s)     -8.07      0.09    8.16  CaC[18O]3
-	CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
-	CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
-	Calcite          -0.01     -8.49   -8.48  CaCO3
-	CH4(g)          -15.48    -18.34   -2.86  CH4
-	CO2(g)           -1.53     -3.00   -1.47  CO2
-	CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-	H2(g)            -9.93    -13.08   -3.15  H2
-	H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
-	H2O(g)           -1.51     -0.00    1.51  H2O
-	O2(g)           -63.32    -66.22   -2.89  O2
-	O[18O](g)       -66.02    -68.92   -2.89  O[18O]
-
-
-------------------
-End of simulation.
-------------------
-
--------------------------------------
-Reading input data for simulation 70.
--------------------------------------
-
-	USE solution 1	
-	USE solid_solution 1	
-	USE reaction 1	
-	SAVE solution 1	        
-	END	
------------------------------------------
-Beginning of batch-reaction calculations.
------------------------------------------
-
-Reaction step 1.
-
-Using solution 1.	Solution after simulation 69.
-Using solid solution assemblage 1.	With [14C]
-Using reaction 1.	
-
-Reaction 1.	
-
-	 5.000e-004 moles of the following reaction have been added:
-
-	                 Relative
-	Reactant            moles
-
-	CaCO2[18O](s)        0.00608
-	CaCO[18O]2(s)        0.00001
-	CaC[18O]3(s)         0.00000
-	Ca[13C]O2[18O](s)      0.00007
-	Ca[13C]O3(s)         0.01101
-	Ca[13C]O[18O]2(s)      0.00000
-	Ca[13C][18O]3(s)      0.00000
-	Calcite              0.98283
-
-	                 Relative
-	Element             moles
-	C                    0.98893
-	Ca                   1.00000
-	O                    2.99384
-	[13C]                0.01108
-	[18O]                0.00618
-
-----------------------------------User print-----------------------------------
-
-Calcite added:   3.1500e-002 
-
---------------------------------Solid solutions--------------------------------
-
-
-Solid solution                Component        Moles  Delta moles   Mole fract
-
-Calcite                                    5.00e-004
-                                Calcite    4.91e-004    4.91e-004    9.83e-001
-                          CaCO2[18O](s)    3.03e-006    3.03e-006    6.05e-003
-                          CaCO[18O]2(s)    6.21e-009    6.21e-009    1.24e-005
-                           CaC[18O]3(s)    4.25e-012    4.25e-012    8.50e-009
-                           Ca[13C]O3(s)    5.51e-006    5.51e-006    1.10e-002
-                      Ca[13C]O2[18O](s)    3.39e-008    3.39e-008    6.78e-005
-                      Ca[13C]O[18O]2(s)    6.96e-011    6.96e-011    1.39e-007
-                       Ca[13C][18O]3(s)    4.76e-014    4.76e-014    9.52e-011
-                           Ca[14C]O3(s)    2.92e-018    2.92e-018    5.85e-015
-                      Ca[14C]O2[18O](s)    1.80e-020    1.80e-020    3.60e-017
-                      Ca[14C]O[18O]2(s)    3.70e-023    3.69e-023    7.39e-020
-                       Ca[14C][18O]3(s)    2.53e-026    2.43e-026    5.06e-023
-
---------------------------------Isotope Ratios---------------------------------
-
-            Isotope Ratio	       Ratio	    Input Units
-
-     R(18O)              	1.99520e-003	        -4.9875  permil    
-     R(13C)              	1.11635e-002	        -1.4948  permil    
-     R(14C)              	5.90762e-015	         0.5024  pmc       
-     R(18O) H2O(l)       	1.99520e-003	         -4.989  permil    
-     R(18O) OH-          	1.92123e-003	        -41.876  permil    
-     R(18O) H3O+         	2.04133e-003	         18.019  permil    
-     R(13C) CO2(aq)      	1.10836e-002	        -8.6406  permil    
-     R(14C) CO2(aq)      	5.82331e-015	        0.49523  pmc       
-     R(18O) CO2(aq)      	2.07916e-003	         36.885  permil    
-     R(18O) HCO3-        	1.99520e-003	         -4.989  permil    
-     R(13C) HCO3-        	1.11800e-002	      -0.015926  permil    
-     R(14C) HCO3-        	5.92507e-015	        0.50388  pmc       
-     R(18O) CO3-2        	1.99520e-003	         -4.989  permil    
-     R(13C) CO3-2        	1.11640e-002	         -1.451  permil    
-     R(14C) CO3-2        	5.90808e-015	        0.50244  pmc       
-     R(13C) CH4(aq)      	1.10836e-002	        -8.6406  permil    
-     R(14C) CH4(aq)      	5.82331e-015	        0.49523  pmc       
-     R(18O) Calcite      	2.05264e-003	         23.657  permil    
-     R(13C) Calcite      	1.12022e-002	         1.9647  permil    
-     R(14C) Calcite      	5.94857e-015	        0.50588  pmc       
-
---------------------------------Isotope Alphas---------------------------------
-
-                                                              1000ln(Alpha)
-                                                         ----------------------
-     Isotope Ratio                   Solution alpha      Solution        25.0 C
-
-Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
-Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
-Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1  -3.4417e-012             0
-Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
-Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1  -1.6468e-009             0
-Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
-Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
-Alpha 13C CH4(aq)/CO2(aq)                         1   1.9318e-011             0
-Alpha 14C CH4(aq)/CO2(aq)                         1   1.1102e-011             0
-Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
-Alpha 13C Calcite/CO2(aq)                    1.0107        10.641        10.641
-Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	C                5.840e-003  5.823e-003
-	Ca               2.451e-003  2.444e-003
-	[13C]            6.519e-005  6.500e-005
-	[14C]            3.450e-017  3.440e-017
-	[18O]            1.109e-001  1.106e-001
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   6.989      Charge balance
-                                       pe  =  -2.097      Adjusted to redox equilibrium
-                        Activity of water  =   0.998
-                           Ionic strength  =  7.138e-003
-                       Mass of water (kg)  =  9.971e-001
-                 Total alkalinity (eq/kg)  =  4.902e-003
-                       Total CO2 (mol/kg)  =  5.840e-003
-                      Temperature (deg C)  =  25.00
-                  Electrical balance (eq)  = -2.529e-015
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  25
-                                  Total H  = 1.110126e+002
-                                  Total O  = 5.540996e+001
-
-----------------------------Distribution of species----------------------------
-
-                                               Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
-
-   H3O+           1.111e-007  1.027e-007    -6.954    -6.989    -0.034     (0)  
-   OH-            1.063e-007  9.713e-008    -6.973    -7.013    -0.039     (0)  
-   H2O            5.556e+001  9.980e-001     1.745    -0.001     0.000     18.07
-C(-4)        1.822e-018
-   CH4            1.822e-018  1.825e-018   -17.739   -17.739     0.001     (0)  
-C(4)         5.840e-003
-   HCO3-          4.703e-003  4.303e-003    -2.328    -2.366    -0.039     (0)  
-   CO2            9.958e-004  9.974e-004    -3.002    -3.001     0.001     (0)  
-   CaHCO3+        9.932e-005  9.111e-005    -4.003    -4.040    -0.037     (0)  
-   HCO[18O]O-     9.384e-006  8.585e-006    -5.028    -5.066    -0.039     (0)  
-   HCO2[18O]-     9.384e-006  8.585e-006    -5.028    -5.066    -0.039     (0)  
-   HC[18O]O2-     9.384e-006  8.585e-006    -5.028    -5.066    -0.039     (0)  
-   CaCO3          5.460e-006  5.469e-006    -5.263    -5.262     0.001     (0)  
-   CO[18O]        4.141e-006  4.148e-006    -5.383    -5.382     0.001     (0)  
-   CO3-2          2.801e-006  1.962e-006    -5.553    -5.707    -0.155     (0)  
-   CaHCO2[18O]+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaCO2[18O]     3.268e-008  3.274e-008    -7.486    -7.485     0.001     (0)  
-   HC[18O]O[18O]-  1.872e-008  1.713e-008    -7.728    -7.766    -0.039     (0)  
-   HCO[18O]2-     1.872e-008  1.713e-008    -7.728    -7.766    -0.039     (0)  
-   HC[18O]2O-     1.872e-008  1.713e-008    -7.728    -7.766    -0.039     (0)  
-   CO2[18O]-2     1.677e-008  1.175e-008    -7.776    -7.930    -0.155     (0)  
-Ca           2.451e-003
-   Ca+2           2.345e-003  1.659e-003    -2.630    -2.780    -0.150     (0)  
-   CaHCO3+        9.932e-005  9.111e-005    -4.003    -4.040    -0.037     (0)  
-   CaCO3          5.460e-006  5.469e-006    -5.263    -5.262     0.001     (0)  
-   CaH[13C]O3+    1.110e-006  1.019e-006    -5.955    -5.992    -0.037     (0)  
-   CaHCO2[18O]+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   Ca[13C]O3      6.096e-008  6.106e-008    -7.215    -7.214     0.001     (0)  
-   CaCO2[18O]     3.268e-008  3.274e-008    -7.486    -7.485     0.001     (0)  
-H(0)         2.333e-013
-   H2             1.166e-013  1.168e-013   -12.933   -12.932     0.001     (0)  
-O(0)         0.000e+000
-   O2             0.000e+000  0.000e+000   -66.518   -66.517     0.001     (0)  
-   O[18O]         0.000e+000  0.000e+000   -68.917   -68.916     0.001     (0)  
-[13C](-4)    2.020e-020
-   [13C]H4        2.020e-020  2.023e-020   -19.695   -19.694     0.001     (0)  
-[13C](4)     6.519e-005
-   H[13C]O3-      5.258e-005  4.811e-005    -4.279    -4.318    -0.039     (0)  
-   [13C]O2        1.104e-005  1.106e-005    -4.957    -4.956     0.001     (0)  
-   CaH[13C]O3+    1.110e-006  1.019e-006    -5.955    -5.992    -0.037     (0)  
-   H[13C]O[18O]O-  1.049e-007  9.598e-008    -6.979    -7.018    -0.039     (0)  
-   H[13C]O2[18O]-  1.049e-007  9.598e-008    -6.979    -7.018    -0.039     (0)  
-   H[13C][18O]O2-  1.049e-007  9.598e-008    -6.979    -7.018    -0.039     (0)  
-   Ca[13C]O3      6.096e-008  6.106e-008    -7.215    -7.214     0.001     (0)  
-   [13C]O[18O]    4.589e-008  4.597e-008    -7.338    -7.338     0.001     (0)  
-   [13C]O3-2      3.127e-008  2.191e-008    -7.505    -7.659    -0.155     (0)  
-   CaH[13C]O2[18O]+  2.215e-009  2.032e-009    -8.655    -8.692    -0.037     (0)  
-   CaH[13C]O[18O]O+  2.215e-009  2.032e-009    -8.655    -8.692    -0.037     (0)  
-   CaH[13C][18O]O2+  2.215e-009  2.032e-009    -8.655    -8.692    -0.037     (0)  
-   Ca[13C]O2[18O]  3.649e-010  3.655e-010    -9.438    -9.437     0.001     (0)  
-   H[13C][18O]O[18O]-  2.093e-010  1.915e-010    -9.679    -9.718    -0.039     (0)  
-   H[13C][18O]2O-  2.093e-010  1.915e-010    -9.679    -9.718    -0.039     (0)  
-   H[13C]O[18O]2-  2.093e-010  1.915e-010    -9.679    -9.718    -0.039     (0)  
-   [13C]O2[18O]-2  1.872e-010  1.311e-010    -9.728    -9.882    -0.155     (0)  
-[14C](-4)    1.061e-032
-   [14C]H4        1.061e-032  1.063e-032   -31.974   -31.974     0.001     (0)  
-[14C](4)     3.450e-017
-   H[14C]O3-      2.787e-017  2.550e-017   -16.555   -16.594    -0.039     (0)  
-   [14C]O2        5.799e-018  5.808e-018   -17.237   -17.236     0.001     (0)  
-   CaH[14C]O3+    5.885e-019  5.398e-019   -18.230   -18.268    -0.037     (0)  
-   H[14C][18O]O2-  5.560e-020  5.087e-020   -19.255   -19.294    -0.039     (0)  
-   H[14C]O[18O]O-  5.560e-020  5.087e-020   -19.255   -19.294    -0.039     (0)  
-   H[14C]O2[18O]-  5.560e-020  5.087e-020   -19.255   -19.294    -0.039     (0)  
-   Ca[14C]O3      3.226e-020  3.231e-020   -19.491   -19.491     0.001     (0)  
-   [14C]O[18O]    2.411e-020  2.415e-020   -19.618   -19.617     0.001     (0)  
-   [14C]O3-2      1.655e-020  1.159e-020   -19.781   -19.936    -0.155     (0)  
-   CaH[14C]O2[18O]+  1.174e-021  1.077e-021   -20.930   -20.968    -0.037     (0)  
-   CaH[14C][18O]O2+  1.174e-021  1.077e-021   -20.930   -20.968    -0.037     (0)  
-   CaH[14C]O[18O]O+  1.174e-021  1.077e-021   -20.930   -20.968    -0.037     (0)  
-   Ca[14C]O2[18O]  1.931e-022  1.934e-022   -21.714   -21.714     0.001     (0)  
-   H[14C][18O]2O-  1.109e-022  1.015e-022   -21.955   -21.994    -0.039     (0)  
-   H[14C][18O]O[18O]-  1.109e-022  1.015e-022   -21.955   -21.994    -0.039     (0)  
-   H[14C]O[18O]2-  1.109e-022  1.015e-022   -21.955   -21.994    -0.039     (0)  
-   [14C]O2[18O]-2  9.906e-023  6.939e-023   -22.004   -22.159    -0.155     (0)  
-[18O](-2)    1.109e-001
-   H2[18O]        1.108e-001  1.991e-003    -0.955    -2.701    -1.746     (0)  
-   HCO2[18O]-     9.384e-006  8.585e-006    -5.028    -5.066    -0.039     (0)  
-   HC[18O]O2-     9.384e-006  8.585e-006    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-     9.384e-006  8.585e-006    -5.028    -5.066    -0.039     (0)  
-   CO[18O]        4.141e-006  4.148e-006    -5.383    -5.382     0.001     (0)  
-   CaHCO2[18O]+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-[18O](0)     0.000e+000
-   O[18O]         0.000e+000  0.000e+000   -68.917   -68.916     0.001     (0)  
-   [18O]2         0.000e+000  0.000e+000   -71.918   -71.917     0.001     (0)  
-
-------------------------------Saturation indices-------------------------------
-
-	Phase               SI   log IAP   log K(298 K,   1 atm)
-
-	[13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
-	[13C]H4(g)      -16.83    -19.69   -2.86  [13C]H4
-	[13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
-	[13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
-	[14C][18O]2(g)  -21.13    -22.64   -1.50  [14C][18O]2
-	[14C]H4(g)      -29.11    -31.97   -2.86  [14C]H4
-	[14C]O2(g)      -15.77    -17.24   -1.47  [14C]O2
-	[14C]O[18O](g)  -18.15    -19.94   -1.79  [14C]O[18O]
-	[18O]2(g)       -69.63    -71.92   -2.29  [18O]2
-	C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
-	Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
-	Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
-	Ca[13C]O3(s)     -1.96      6.24    8.20  Ca[13C]O3
-	Ca[13C]O[18O]2(s)  -6.86      0.84    7.69  Ca[13C]O[18O]2
-	Ca[14C][18O]3(s) -22.30    -14.14    8.15  Ca[14C][18O]3
-	Ca[14C]O2[18O](s) -16.44     -8.74    7.70  Ca[14C]O2[18O]
-	Ca[14C]O3(s)    -14.23     -6.04    8.19  Ca[14C]O3
-	Ca[14C]O[18O]2(s) -19.13    -11.44    7.69  Ca[14C]O[18O]2
-	CaC[18O]3(s)     -8.07      0.09    8.16  CaC[18O]3
-	CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
-	CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
-	Calcite          -0.01     -8.49   -8.48  CaCO3
-	CH4(g)          -14.88    -17.74   -2.86  CH4
-	CO2(g)           -1.53     -3.00   -1.47  CO2
-	CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-	H2(g)            -9.78    -12.93   -3.15  H2
-	H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
-	H2O(g)           -1.51     -0.00    1.51  H2O
-	O2(g)           -63.62    -66.52   -2.89  O2
-	O[18O](g)       -66.32    -69.22   -2.89  O[18O]
-
-
-------------------
-End of simulation.
-------------------
-
--------------------------------------
-Reading input data for simulation 71.
--------------------------------------
-
-	USE solution 1	
-	USE solid_solution 1	
-	USE reaction 1	
-	SAVE solution 1	        
-	END	
------------------------------------------
-Beginning of batch-reaction calculations.
------------------------------------------
-
-Reaction step 1.
-
-Using solution 1.	Solution after simulation 70.
-Using solid solution assemblage 1.	With [14C]
-Using reaction 1.	
-
-Reaction 1.	
-
-	 5.000e-004 moles of the following reaction have been added:
-
-	                 Relative
-	Reactant            moles
-
-	CaCO2[18O](s)        0.00608
-	CaCO[18O]2(s)        0.00001
-	CaC[18O]3(s)         0.00000
-	Ca[13C]O2[18O](s)      0.00007
-	Ca[13C]O3(s)         0.01101
-	Ca[13C]O[18O]2(s)      0.00000
-	Ca[13C][18O]3(s)      0.00000
-	Calcite              0.98283
-
-	                 Relative
-	Element             moles
-	C                    0.98893
-	Ca                   1.00000
-	O                    2.99384
-	[13C]                0.01108
-	[18O]                0.00618
-
-----------------------------------User print-----------------------------------
-
-Calcite added:   3.2000e-002 
-
---------------------------------Solid solutions--------------------------------
-
-
-Solid solution                Component        Moles  Delta moles   Mole fract
-
-Calcite                                    5.00e-004
-                                Calcite    4.91e-004    4.91e-004    9.83e-001
-                          CaCO2[18O](s)    3.03e-006    3.03e-006    6.05e-003
-                          CaCO[18O]2(s)    6.21e-009    6.21e-009    1.24e-005
-                           CaC[18O]3(s)    4.25e-012    4.25e-012    8.50e-009
-                           Ca[13C]O3(s)    5.51e-006    5.51e-006    1.10e-002
-                      Ca[13C]O2[18O](s)    3.39e-008    3.39e-008    6.78e-005
-                      Ca[13C]O[18O]2(s)    6.96e-011    6.96e-011    1.39e-007
-                       Ca[13C][18O]3(s)    4.76e-014    4.76e-014    9.52e-011
-                           Ca[14C]O3(s)    2.69e-018    2.69e-018    5.39e-015
-                      Ca[14C]O2[18O](s)    1.66e-020    1.66e-020    3.32e-017
-                      Ca[14C]O[18O]2(s)    3.40e-023    3.40e-023    6.81e-020
-                       Ca[14C][18O]3(s)    2.33e-026    2.23e-026    4.66e-023
-
---------------------------------Isotope Ratios---------------------------------
-
-            Isotope Ratio	       Ratio	    Input Units
-
-     R(18O)              	1.99520e-003	        -4.9873  permil    
-     R(13C)              	1.11636e-002	        -1.4864  permil    
-     R(14C)              	5.44227e-015	        0.46282  pmc       
-     R(18O) H2O(l)       	1.99520e-003	        -4.9889  permil    
-     R(18O) OH-          	1.92123e-003	        -41.876  permil    
-     R(18O) H3O+         	2.04133e-003	         18.019  permil    
-     R(13C) CO2(aq)      	1.10837e-002	        -8.6323  permil    
-     R(14C) CO2(aq)      	5.36459e-015	        0.45622  pmc       
-     R(18O) CO2(aq)      	2.07916e-003	         36.885  permil    
-     R(18O) HCO3-        	1.99520e-003	        -4.9889  permil    
-     R(13C) HCO3-        	1.11801e-002	     -0.0075245  permil    
-     R(14C) HCO3-        	5.45834e-015	        0.46419  pmc       
-     R(18O) CO3-2        	1.99520e-003	        -4.9889  permil    
-     R(13C) CO3-2        	1.11641e-002	        -1.4426  permil    
-     R(14C) CO3-2        	5.44269e-015	        0.46286  pmc       
-     R(13C) CH4(aq)      	1.10837e-002	        -8.6323  permil    
-     R(14C) CH4(aq)      	5.36459e-015	        0.45622  pmc       
-     R(18O) Calcite      	2.05264e-003	         23.658  permil    
-     R(13C) Calcite      	1.12023e-002	         1.9731  permil    
-     R(14C) Calcite      	5.47999e-015	        0.46603  pmc       
-
---------------------------------Isotope Alphas---------------------------------
-
-                                                              1000ln(Alpha)
-                                                         ----------------------
-     Isotope Ratio                   Solution alpha      Solution        25.0 C
-
-Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
-Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
-Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1  -5.4401e-012             0
-Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
-Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1  -1.5928e-009             0
-Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
-Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
-Alpha 13C CH4(aq)/CO2(aq)                         1  -1.1102e-011             0
-Alpha 14C CH4(aq)/CO2(aq)                         1   3.3307e-012             0
-Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
-Alpha 13C Calcite/CO2(aq)                    1.0107        10.641        10.641
-Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	C                5.840e-003  5.823e-003
-	Ca               2.451e-003  2.444e-003
-	[13C]            6.519e-005  6.500e-005
-	[14C]            3.178e-017  3.169e-017
-	[18O]            1.109e-001  1.106e-001
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   6.989      Charge balance
-                                       pe  =  -2.106      Adjusted to redox equilibrium
-                        Activity of water  =   0.998
-                           Ionic strength  =  7.138e-003
-                       Mass of water (kg)  =  9.971e-001
-                 Total alkalinity (eq/kg)  =  4.902e-003
-                       Total CO2 (mol/kg)  =  5.840e-003
-                      Temperature (deg C)  =  25.00
-                  Electrical balance (eq)  = -2.509e-015
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  25
-                                  Total H  = 1.110126e+002
-                                  Total O  = 5.540996e+001
-
-----------------------------Distribution of species----------------------------
-
-                                               Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
-
-   H3O+           1.111e-007  1.027e-007    -6.954    -6.989    -0.034     (0)  
-   OH-            1.063e-007  9.713e-008    -6.973    -7.013    -0.039     (0)  
-   H2O            5.556e+001  9.980e-001     1.745    -0.001     0.000     18.07
-C(-4)        2.149e-018
-   CH4            2.149e-018  2.153e-018   -17.668   -17.667     0.001     (0)  
-C(4)         5.840e-003
-   HCO3-          4.703e-003  4.303e-003    -2.328    -2.366    -0.039     (0)  
-   CO2            9.958e-004  9.974e-004    -3.002    -3.001     0.001     (0)  
-   CaHCO3+        9.932e-005  9.111e-005    -4.003    -4.040    -0.037     (0)  
-   HCO2[18O]-     9.384e-006  8.585e-006    -5.028    -5.066    -0.039     (0)  
-   HC[18O]O2-     9.384e-006  8.585e-006    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-     9.384e-006  8.585e-006    -5.028    -5.066    -0.039     (0)  
-   CaCO3          5.460e-006  5.469e-006    -5.263    -5.262     0.001     (0)  
-   CO[18O]        4.141e-006  4.148e-006    -5.383    -5.382     0.001     (0)  
-   CO3-2          2.801e-006  1.962e-006    -5.553    -5.707    -0.155     (0)  
-   CaHCO2[18O]+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaCO2[18O]     3.268e-008  3.274e-008    -7.486    -7.485     0.001     (0)  
-   HC[18O]O[18O]-  1.872e-008  1.713e-008    -7.728    -7.766    -0.039     (0)  
-   HCO[18O]2-     1.872e-008  1.713e-008    -7.728    -7.766    -0.039     (0)  
-   HC[18O]2O-     1.872e-008  1.713e-008    -7.728    -7.766    -0.039     (0)  
-   CO2[18O]-2     1.677e-008  1.175e-008    -7.776    -7.930    -0.155     (0)  
-Ca           2.451e-003
-   Ca+2           2.345e-003  1.659e-003    -2.630    -2.780    -0.150     (0)  
-   CaHCO3+        9.932e-005  9.111e-005    -4.003    -4.040    -0.037     (0)  
-   CaCO3          5.460e-006  5.469e-006    -5.263    -5.262     0.001     (0)  
-   CaH[13C]O3+    1.110e-006  1.019e-006    -5.955    -5.992    -0.037     (0)  
-   CaHCO2[18O]+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   Ca[13C]O3      6.096e-008  6.106e-008    -7.215    -7.214     0.001     (0)  
-   CaCO2[18O]     3.268e-008  3.274e-008    -7.486    -7.485     0.001     (0)  
-H(0)         2.431e-013
-   H2             1.216e-013  1.218e-013   -12.915   -12.914     0.001     (0)  
-O(0)         0.000e+000
-   O2             0.000e+000  0.000e+000   -66.554   -66.553     0.001     (0)  
-   O[18O]         0.000e+000  0.000e+000   -68.953   -68.952     0.001     (0)  
-[13C](-4)    2.382e-020
-   [13C]H4        2.382e-020  2.386e-020   -19.623   -19.622     0.001     (0)  
-[13C](4)     6.519e-005
-   H[13C]O3-      5.258e-005  4.811e-005    -4.279    -4.318    -0.039     (0)  
-   [13C]O2        1.104e-005  1.106e-005    -4.957    -4.956     0.001     (0)  
-   CaH[13C]O3+    1.110e-006  1.019e-006    -5.955    -5.992    -0.037     (0)  
-   H[13C]O2[18O]-  1.049e-007  9.599e-008    -6.979    -7.018    -0.039     (0)  
-   H[13C][18O]O2-  1.049e-007  9.599e-008    -6.979    -7.018    -0.039     (0)  
-   H[13C]O[18O]O-  1.049e-007  9.599e-008    -6.979    -7.018    -0.039     (0)  
-   Ca[13C]O3      6.096e-008  6.106e-008    -7.215    -7.214     0.001     (0)  
-   [13C]O[18O]    4.590e-008  4.597e-008    -7.338    -7.338     0.001     (0)  
-   [13C]O3-2      3.127e-008  2.191e-008    -7.505    -7.659    -0.155     (0)  
-   CaH[13C]O[18O]O+  2.216e-009  2.032e-009    -8.655    -8.692    -0.037     (0)  
-   CaH[13C][18O]O2+  2.216e-009  2.032e-009    -8.655    -8.692    -0.037     (0)  
-   CaH[13C]O2[18O]+  2.216e-009  2.032e-009    -8.655    -8.692    -0.037     (0)  
-   Ca[13C]O2[18O]  3.649e-010  3.655e-010    -9.438    -9.437     0.001     (0)  
-   H[13C][18O]O[18O]-  2.093e-010  1.915e-010    -9.679    -9.718    -0.039     (0)  
-   H[13C][18O]2O-  2.093e-010  1.915e-010    -9.679    -9.718    -0.039     (0)  
-   H[13C]O[18O]2-  2.093e-010  1.915e-010    -9.679    -9.718    -0.039     (0)  
-   [13C]O2[18O]-2  1.872e-010  1.311e-010    -9.728    -9.882    -0.155     (0)  
-[14C](-4)    1.153e-032
-   [14C]H4        1.153e-032  1.155e-032   -31.938   -31.937     0.001     (0)  
-[14C](4)     3.178e-017
-   H[14C]O3-      2.567e-017  2.349e-017   -16.591   -16.629    -0.039     (0)  
-   [14C]O2        5.342e-018  5.351e-018   -17.272   -17.272     0.001     (0)  
-   CaH[14C]O3+    5.421e-019  4.973e-019   -18.266   -18.303    -0.037     (0)  
-   H[14C][18O]O2-  5.122e-020  4.686e-020   -19.291   -19.329    -0.039     (0)  
-   H[14C]O[18O]O-  5.122e-020  4.686e-020   -19.291   -19.329    -0.039     (0)  
-   H[14C]O2[18O]-  5.122e-020  4.686e-020   -19.291   -19.329    -0.039     (0)  
-   Ca[14C]O3      2.972e-020  2.977e-020   -19.527   -19.526     0.001     (0)  
-   [14C]O[18O]    2.221e-020  2.225e-020   -19.653   -19.653     0.001     (0)  
-   [14C]O3-2      1.525e-020  1.068e-020   -19.817   -19.971    -0.155     (0)  
-   CaH[14C]O2[18O]+  1.082e-021  9.922e-022   -20.966   -21.003    -0.037     (0)  
-   CaH[14C][18O]O2+  1.082e-021  9.922e-022   -20.966   -21.003    -0.037     (0)  
-   CaH[14C]O[18O]O+  1.082e-021  9.922e-022   -20.966   -21.003    -0.037     (0)  
-   Ca[14C]O2[18O]  1.779e-022  1.782e-022   -21.750   -21.749     0.001     (0)  
-   H[14C][18O]O[18O]-  1.022e-022  9.350e-023   -21.991   -22.029    -0.039     (0)  
-   H[14C]O[18O]2-  1.022e-022  9.350e-023   -21.991   -22.029    -0.039     (0)  
-   H[14C][18O]2O-  1.022e-022  9.350e-023   -21.991   -22.029    -0.039     (0)  
-   [14C]O2[18O]-2  9.125e-023  6.393e-023   -22.040   -22.194    -0.155     (0)  
-[18O](-2)    1.109e-001
-   H2[18O]        1.108e-001  1.991e-003    -0.955    -2.701    -1.746     (0)  
-   HCO2[18O]-     9.384e-006  8.585e-006    -5.028    -5.066    -0.039     (0)  
-   HC[18O]O2-     9.384e-006  8.585e-006    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-     9.384e-006  8.585e-006    -5.028    -5.066    -0.039     (0)  
-   CO[18O]        4.141e-006  4.148e-006    -5.383    -5.382     0.001     (0)  
-   CaHCO2[18O]+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-[18O](0)     0.000e+000
-   O[18O]         0.000e+000  0.000e+000   -68.953   -68.952     0.001     (0)  
-   [18O]2         0.000e+000  0.000e+000   -71.954   -71.953     0.001     (0)  
-
-------------------------------Saturation indices-------------------------------
-
-	Phase               SI   log IAP   log K(298 K,   1 atm)
-
-	[13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
-	[13C]H4(g)      -16.76    -19.62   -2.86  [13C]H4
-	[13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
-	[13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
-	[14C][18O]2(g)  -21.17    -22.67   -1.50  [14C][18O]2
-	[14C]H4(g)      -29.08    -31.94   -2.86  [14C]H4
-	[14C]O2(g)      -15.80    -17.27   -1.47  [14C]O2
-	[14C]O[18O](g)  -18.18    -19.97   -1.79  [14C]O[18O]
-	[18O]2(g)       -69.66    -71.95   -2.29  [18O]2
-	C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
-	Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
-	Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
-	Ca[13C]O3(s)     -1.96      6.24    8.20  Ca[13C]O3
-	Ca[13C]O[18O]2(s)  -6.86      0.84    7.69  Ca[13C]O[18O]2
-	Ca[14C][18O]3(s) -22.33    -14.18    8.15  Ca[14C][18O]3
-	Ca[14C]O2[18O](s) -16.48     -8.78    7.70  Ca[14C]O2[18O]
-	Ca[14C]O3(s)    -14.27     -6.08    8.19  Ca[14C]O3
-	Ca[14C]O[18O]2(s) -19.17    -11.48    7.69  Ca[14C]O[18O]2
-	CaC[18O]3(s)     -8.07      0.09    8.16  CaC[18O]3
-	CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
-	CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
-	Calcite          -0.01     -8.49   -8.48  CaCO3
-	CH4(g)          -14.81    -17.67   -2.86  CH4
-	CO2(g)           -1.53     -3.00   -1.47  CO2
-	CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-	H2(g)            -9.76    -12.91   -3.15  H2
-	H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
-	H2O(g)           -1.51     -0.00    1.51  H2O
-	O2(g)           -63.66    -66.55   -2.89  O2
-	O[18O](g)       -66.36    -69.25   -2.89  O[18O]
-
-
-------------------
-End of simulation.
-------------------
-
--------------------------------------
-Reading input data for simulation 72.
--------------------------------------
-
-	USE solution 1	
-	USE solid_solution 1	
-	USE reaction 1	
-	SAVE solution 1	        
-	END	
------------------------------------------
-Beginning of batch-reaction calculations.
------------------------------------------
-
-Reaction step 1.
-
-Using solution 1.	Solution after simulation 71.
-Using solid solution assemblage 1.	With [14C]
-Using reaction 1.	
-
-Reaction 1.	
-
-	 5.000e-004 moles of the following reaction have been added:
-
-	                 Relative
-	Reactant            moles
-
-	CaCO2[18O](s)        0.00608
-	CaCO[18O]2(s)        0.00001
-	CaC[18O]3(s)         0.00000
-	Ca[13C]O2[18O](s)      0.00007
-	Ca[13C]O3(s)         0.01101
-	Ca[13C]O[18O]2(s)      0.00000
-	Ca[13C][18O]3(s)      0.00000
-	Calcite              0.98283
-
-	                 Relative
-	Element             moles
-	C                    0.98893
-	Ca                   1.00000
-	O                    2.99384
-	[13C]                0.01108
-	[18O]                0.00618
-
-----------------------------------User print-----------------------------------
-
-Calcite added:   3.2500e-002 
-
---------------------------------Solid solutions--------------------------------
-
-
-Solid solution                Component        Moles  Delta moles   Mole fract
-
-Calcite                                    5.00e-004
-                                Calcite    4.91e-004    4.91e-004    9.83e-001
-                          CaCO2[18O](s)    3.03e-006    3.03e-006    6.05e-003
-                          CaCO[18O]2(s)    6.21e-009    6.21e-009    1.24e-005
-                           CaC[18O]3(s)    4.25e-012    4.25e-012    8.50e-009
-                           Ca[13C]O3(s)    5.51e-006    5.51e-006    1.10e-002
-                      Ca[13C]O2[18O](s)    3.39e-008    3.39e-008    6.78e-005
-                      Ca[13C]O[18O]2(s)    6.96e-011    6.96e-011    1.39e-007
-                       Ca[13C][18O]3(s)    4.76e-014    4.76e-014    9.52e-011
-                           Ca[14C]O3(s)    2.48e-018    2.48e-018    4.96e-015
-                      Ca[14C]O2[18O](s)    1.53e-020    1.53e-020    3.06e-017
-                      Ca[14C]O[18O]2(s)    3.14e-023    3.14e-023    6.27e-020
-                       Ca[14C][18O]3(s)    2.15e-026    2.05e-026    4.29e-023
-
---------------------------------Isotope Ratios---------------------------------
-
-            Isotope Ratio	       Ratio	    Input Units
-
-     R(18O)              	1.99520e-003	        -4.9872  permil    
-     R(13C)              	1.11637e-002	        -1.4786  permil    
-     R(14C)              	5.01357e-015	        0.42636  pmc       
-     R(18O) H2O(l)       	1.99520e-003	        -4.9887  permil    
-     R(18O) OH-          	1.92123e-003	        -41.876  permil    
-     R(18O) H3O+         	2.04133e-003	         18.019  permil    
-     R(13C) CO2(aq)      	1.10838e-002	        -8.6246  permil    
-     R(14C) CO2(aq)      	4.94201e-015	        0.42028  pmc       
-     R(18O) CO2(aq)      	2.07916e-003	         36.885  permil    
-     R(18O) HCO3-        	1.99520e-003	        -4.9887  permil    
-     R(13C) HCO3-        	1.11802e-002	     0.00021708  permil    
-     R(14C) HCO3-        	5.02838e-015	        0.42762  pmc       
-     R(18O) CO3-2        	1.99520e-003	        -4.9887  permil    
-     R(13C) CO3-2        	1.11642e-002	        -1.4349  permil    
-     R(14C) CO3-2        	5.01395e-015	         0.4264  pmc       
-     R(13C) CH4(aq)      	1.10838e-002	        -8.6246  permil    
-     R(14C) CH4(aq)      	4.94201e-015	        0.42028  pmc       
-     R(18O) Calcite      	2.05264e-003	         23.658  permil    
-     R(13C) Calcite      	1.12023e-002	         1.9809  permil    
-     R(14C) Calcite      	5.04831e-015	        0.42932  pmc       
-
---------------------------------Isotope Alphas---------------------------------
-
-                                                              1000ln(Alpha)
-                                                         ----------------------
-     Isotope Ratio                   Solution alpha      Solution        25.0 C
-
-Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
-Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
-Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1   -5.218e-012             0
-Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
-Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1  -1.6877e-009             0
-Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
-Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
-Alpha 13C CH4(aq)/CO2(aq)                         1   3.9968e-012             0
-Alpha 14C CH4(aq)/CO2(aq)                         1  -1.1102e-013             0
-Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
-Alpha 13C Calcite/CO2(aq)                    1.0107        10.641        10.641
-Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	C                5.840e-003  5.823e-003
-	Ca               2.451e-003  2.444e-003
-	[13C]            6.519e-005  6.500e-005
-	[14C]            2.928e-017  2.919e-017
-	[18O]            1.109e-001  1.106e-001
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   6.989      Charge balance
-                                       pe  =  -2.099      Adjusted to redox equilibrium
-                        Activity of water  =   0.998
-                           Ionic strength  =  7.138e-003
-                       Mass of water (kg)  =  9.971e-001
-                 Total alkalinity (eq/kg)  =  4.902e-003
-                       Total CO2 (mol/kg)  =  5.840e-003
-                      Temperature (deg C)  =  25.00
-                  Electrical balance (eq)  = -2.507e-015
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  25
-                                  Total H  = 1.110126e+002
-                                  Total O  = 5.540996e+001
-
-----------------------------Distribution of species----------------------------
-
-                                               Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
-
-   H3O+           1.111e-007  1.027e-007    -6.954    -6.989    -0.034     (0)  
-   OH-            1.063e-007  9.713e-008    -6.973    -7.013    -0.039     (0)  
-   H2O            5.556e+001  9.980e-001     1.745    -0.001     0.000     18.07
-C(-4)        1.889e-018
-   CH4            1.889e-018  1.892e-018   -17.724   -17.723     0.001     (0)  
-C(4)         5.840e-003
-   HCO3-          4.703e-003  4.303e-003    -2.328    -2.366    -0.039     (0)  
-   CO2            9.958e-004  9.974e-004    -3.002    -3.001     0.001     (0)  
-   CaHCO3+        9.932e-005  9.111e-005    -4.003    -4.040    -0.037     (0)  
-   HC[18O]O2-     9.384e-006  8.585e-006    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-     9.384e-006  8.585e-006    -5.028    -5.066    -0.039     (0)  
-   HCO2[18O]-     9.384e-006  8.585e-006    -5.028    -5.066    -0.039     (0)  
-   CaCO3          5.460e-006  5.469e-006    -5.263    -5.262     0.001     (0)  
-   CO[18O]        4.141e-006  4.148e-006    -5.383    -5.382     0.001     (0)  
-   CO3-2          2.801e-006  1.962e-006    -5.553    -5.707    -0.155     (0)  
-   CaHCO2[18O]+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaCO2[18O]     3.268e-008  3.274e-008    -7.486    -7.485     0.001     (0)  
-   HC[18O]O[18O]-  1.872e-008  1.713e-008    -7.728    -7.766    -0.039     (0)  
-   HCO[18O]2-     1.872e-008  1.713e-008    -7.728    -7.766    -0.039     (0)  
-   HC[18O]2O-     1.872e-008  1.713e-008    -7.728    -7.766    -0.039     (0)  
-   CO2[18O]-2     1.677e-008  1.175e-008    -7.776    -7.930    -0.155     (0)  
-Ca           2.451e-003
-   Ca+2           2.345e-003  1.659e-003    -2.630    -2.780    -0.150     (0)  
-   CaHCO3+        9.932e-005  9.111e-005    -4.003    -4.040    -0.037     (0)  
-   CaCO3          5.460e-006  5.469e-006    -5.263    -5.262     0.001     (0)  
-   CaH[13C]O3+    1.110e-006  1.019e-006    -5.955    -5.992    -0.037     (0)  
-   CaHCO2[18O]+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   Ca[13C]O3      6.096e-008  6.106e-008    -7.215    -7.214     0.001     (0)  
-   CaCO2[18O]     3.268e-008  3.274e-008    -7.486    -7.485     0.001     (0)  
-H(0)         2.354e-013
-   H2             1.177e-013  1.179e-013   -12.929   -12.928     0.001     (0)  
-O(0)         0.000e+000
-   O2             0.000e+000  0.000e+000   -66.526   -66.525     0.001     (0)  
-   O[18O]         0.000e+000  0.000e+000   -68.924   -68.924     0.001     (0)  
-[13C](-4)    2.094e-020
-   [13C]H4        2.094e-020  2.097e-020   -19.679   -19.678     0.001     (0)  
-[13C](4)     6.519e-005
-   H[13C]O3-      5.259e-005  4.811e-005    -4.279    -4.318    -0.039     (0)  
-   [13C]O2        1.104e-005  1.106e-005    -4.957    -4.956     0.001     (0)  
-   CaH[13C]O3+    1.110e-006  1.019e-006    -5.955    -5.992    -0.037     (0)  
-   H[13C][18O]O2-  1.049e-007  9.599e-008    -6.979    -7.018    -0.039     (0)  
-   H[13C]O[18O]O-  1.049e-007  9.599e-008    -6.979    -7.018    -0.039     (0)  
-   H[13C]O2[18O]-  1.049e-007  9.599e-008    -6.979    -7.018    -0.039     (0)  
-   Ca[13C]O3      6.096e-008  6.106e-008    -7.215    -7.214     0.001     (0)  
-   [13C]O[18O]    4.590e-008  4.597e-008    -7.338    -7.338     0.001     (0)  
-   [13C]O3-2      3.127e-008  2.191e-008    -7.505    -7.659    -0.155     (0)  
-   CaH[13C][18O]O2+  2.216e-009  2.032e-009    -8.655    -8.692    -0.037     (0)  
-   CaH[13C]O2[18O]+  2.216e-009  2.032e-009    -8.655    -8.692    -0.037     (0)  
-   CaH[13C]O[18O]O+  2.216e-009  2.032e-009    -8.655    -8.692    -0.037     (0)  
-   Ca[13C]O2[18O]  3.649e-010  3.655e-010    -9.438    -9.437     0.001     (0)  
-   H[13C][18O]O[18O]-  2.093e-010  1.915e-010    -9.679    -9.718    -0.039     (0)  
-   H[13C][18O]2O-  2.093e-010  1.915e-010    -9.679    -9.718    -0.039     (0)  
-   H[13C]O[18O]2-  2.093e-010  1.915e-010    -9.679    -9.718    -0.039     (0)  
-   [13C]O2[18O]-2  1.872e-010  1.311e-010    -9.728    -9.882    -0.155     (0)  
-[14C](-4)    9.336e-033
-   [14C]H4        9.336e-033  9.352e-033   -32.030   -32.029     0.001     (0)  
-[14C](4)     2.928e-017
-   H[14C]O3-      2.365e-017  2.164e-017   -16.626   -16.665    -0.039     (0)  
-   [14C]O2        4.921e-018  4.929e-018   -17.308   -17.307     0.001     (0)  
-   CaH[14C]O3+    4.994e-019  4.581e-019   -18.302   -18.339    -0.037     (0)  
-   H[14C][18O]O2-  4.719e-020  4.317e-020   -19.326   -19.365    -0.039     (0)  
-   H[14C]O[18O]O-  4.719e-020  4.317e-020   -19.326   -19.365    -0.039     (0)  
-   H[14C]O2[18O]-  4.719e-020  4.317e-020   -19.326   -19.365    -0.039     (0)  
-   Ca[14C]O3      2.738e-020  2.742e-020   -19.563   -19.562     0.001     (0)  
-   [14C]O[18O]    2.046e-020  2.050e-020   -19.689   -19.688     0.001     (0)  
-   [14C]O3-2      1.404e-020  9.839e-021   -19.852   -20.007    -0.155     (0)  
-   CaH[14C]O2[18O]+  9.964e-022  9.141e-022   -21.002   -21.039    -0.037     (0)  
-   CaH[14C][18O]O2+  9.964e-022  9.141e-022   -21.002   -21.039    -0.037     (0)  
-   CaH[14C]O[18O]O+  9.964e-022  9.141e-022   -21.002   -21.039    -0.037     (0)  
-   Ca[14C]O2[18O]  1.639e-022  1.641e-022   -21.785   -21.785     0.001     (0)  
-   H[14C]O[18O]2-  9.415e-023  8.613e-023   -22.026   -22.065    -0.039     (0)  
-   H[14C][18O]2O-  9.415e-023  8.613e-023   -22.026   -22.065    -0.039     (0)  
-   H[14C][18O]O[18O]-  9.415e-023  8.613e-023   -22.026   -22.065    -0.039     (0)  
-   [14C]O2[18O]-2  8.407e-023  5.889e-023   -22.075   -22.230    -0.155     (0)  
-[18O](-2)    1.109e-001
-   H2[18O]        1.108e-001  1.991e-003    -0.955    -2.701    -1.746     (0)  
-   HCO2[18O]-     9.384e-006  8.585e-006    -5.028    -5.066    -0.039     (0)  
-   HC[18O]O2-     9.384e-006  8.585e-006    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-     9.384e-006  8.585e-006    -5.028    -5.066    -0.039     (0)  
-   CO[18O]        4.141e-006  4.148e-006    -5.383    -5.382     0.001     (0)  
-   CaHCO2[18O]+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-[18O](0)     0.000e+000
-   O[18O]         0.000e+000  0.000e+000   -68.924   -68.924     0.001     (0)  
-   [18O]2         0.000e+000  0.000e+000   -71.926   -71.925     0.001     (0)  
-
-------------------------------Saturation indices-------------------------------
-
-	Phase               SI   log IAP   log K(298 K,   1 atm)
-
-	[13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
-	[13C]H4(g)      -16.82    -19.68   -2.86  [13C]H4
-	[13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
-	[13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
-	[14C][18O]2(g)  -21.20    -22.71   -1.50  [14C][18O]2
-	[14C]H4(g)      -29.17    -32.03   -2.86  [14C]H4
-	[14C]O2(g)      -15.84    -17.31   -1.47  [14C]O2
-	[14C]O[18O](g)  -18.22    -20.01   -1.79  [14C]O[18O]
-	[18O]2(g)       -69.63    -71.92   -2.29  [18O]2
-	C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
-	Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
-	Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
-	Ca[13C]O3(s)     -1.96      6.24    8.20  Ca[13C]O3
-	Ca[13C]O[18O]2(s)  -6.86      0.84    7.69  Ca[13C]O[18O]2
-	Ca[14C][18O]3(s) -22.37    -14.21    8.15  Ca[14C][18O]3
-	Ca[14C]O2[18O](s) -16.51     -8.81    7.70  Ca[14C]O2[18O]
-	Ca[14C]O3(s)    -14.30     -6.11    8.19  Ca[14C]O3
-	Ca[14C]O[18O]2(s) -19.20    -11.51    7.69  Ca[14C]O[18O]2
-	CaC[18O]3(s)     -8.07      0.09    8.16  CaC[18O]3
-	CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
-	CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
-	Calcite          -0.01     -8.49   -8.48  CaCO3
-	CH4(g)          -14.86    -17.72   -2.86  CH4
-	CO2(g)           -1.53     -3.00   -1.47  CO2
-	CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-	H2(g)            -9.78    -12.93   -3.15  H2
-	H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
-	H2O(g)           -1.51     -0.00    1.51  H2O
-	O2(g)           -63.63    -66.52   -2.89  O2
-	O[18O](g)       -66.33    -69.22   -2.89  O[18O]
-
-
-------------------
-End of simulation.
-------------------
-
--------------------------------------
-Reading input data for simulation 73.
--------------------------------------
-
-	USE solution 1	
-	USE solid_solution 1	
-	USE reaction 1	
-	SAVE solution 1	        
-	END	
------------------------------------------
-Beginning of batch-reaction calculations.
------------------------------------------
-
-Reaction step 1.
-
-Using solution 1.	Solution after simulation 72.
-Using solid solution assemblage 1.	With [14C]
-Using reaction 1.	
-
-Reaction 1.	
-
-	 5.000e-004 moles of the following reaction have been added:
-
-	                 Relative
-	Reactant            moles
-
-	CaCO2[18O](s)        0.00608
-	CaCO[18O]2(s)        0.00001
-	CaC[18O]3(s)         0.00000
-	Ca[13C]O2[18O](s)      0.00007
-	Ca[13C]O3(s)         0.01101
-	Ca[13C]O[18O]2(s)      0.00000
-	Ca[13C][18O]3(s)      0.00000
-	Calcite              0.98283
-
-	                 Relative
-	Element             moles
-	C                    0.98893
-	Ca                   1.00000
-	O                    2.99384
-	[13C]                0.01108
-	[18O]                0.00618
-
-----------------------------------User print-----------------------------------
-
-Calcite added:   3.3000e-002 
-
---------------------------------Solid solutions--------------------------------
-
-
-Solid solution                Component        Moles  Delta moles   Mole fract
-
-Calcite                                    5.00e-004
-                                Calcite    4.91e-004    4.91e-004    9.83e-001
-                          CaCO2[18O](s)    3.03e-006    3.03e-006    6.05e-003
-                          CaCO[18O]2(s)    6.21e-009    6.21e-009    1.24e-005
-                           CaC[18O]3(s)    4.25e-012    4.25e-012    8.50e-009
-                           Ca[13C]O3(s)    5.51e-006    5.51e-006    1.10e-002
-                      Ca[13C]O2[18O](s)    3.39e-008    3.39e-008    6.78e-005
-                      Ca[13C]O[18O]2(s)    6.96e-011    6.96e-011    1.39e-007
-                       Ca[13C][18O]3(s)    4.76e-014    4.76e-014    9.52e-011
-                           Ca[14C]O3(s)    2.29e-018    2.29e-018    4.57e-015
-                      Ca[14C]O2[18O](s)    1.41e-020    1.41e-020    2.81e-017
-                      Ca[14C]O[18O]2(s)    2.89e-023    2.89e-023    5.78e-020
-                       Ca[14C][18O]3(s)    1.98e-026    1.88e-026    3.95e-023
-
---------------------------------Isotope Ratios---------------------------------
-
-            Isotope Ratio	       Ratio	    Input Units
-
-     R(18O)              	1.99520e-003	        -4.9871  permil    
-     R(13C)              	1.11637e-002	        -1.4715  permil    
-     R(14C)              	4.61864e-015	        0.39278  pmc       
-     R(18O) H2O(l)       	1.99520e-003	        -4.9886  permil    
-     R(18O) OH-          	1.92123e-003	        -41.876  permil    
-     R(18O) H3O+         	2.04133e-003	         18.019  permil    
-     R(13C) CO2(aq)      	1.10839e-002	        -8.6176  permil    
-     R(14C) CO2(aq)      	4.55272e-015	        0.38717  pmc       
-     R(18O) CO2(aq)      	2.07916e-003	         36.886  permil    
-     R(18O) HCO3-        	1.99520e-003	        -4.9886  permil    
-     R(13C) HCO3-        	1.11803e-002	      0.0073508  permil    
-     R(14C) HCO3-        	4.63228e-015	        0.39394  pmc       
-     R(18O) CO3-2        	1.99520e-003	        -4.9886  permil    
-     R(13C) CO3-2        	1.11642e-002	        -1.4277  permil    
-     R(14C) CO3-2        	4.61899e-015	        0.39281  pmc       
-     R(13C) CH4(aq)      	1.10839e-002	        -8.6176  permil    
-     R(14C) CH4(aq)      	4.55272e-015	        0.38717  pmc       
-     R(18O) Calcite      	2.05264e-003	         23.658  permil    
-     R(13C) Calcite      	1.12024e-002	          1.988  permil    
-     R(14C) Calcite      	4.65065e-015	         0.3955  pmc       
-
---------------------------------Isotope Alphas---------------------------------
-
-                                                              1000ln(Alpha)
-                                                         ----------------------
-     Isotope Ratio                   Solution alpha      Solution        25.0 C
-
-Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
-Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
-Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1  -1.7764e-012             0
-Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
-Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1  -1.6815e-009             0
-Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
-Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
-Alpha 13C CH4(aq)/CO2(aq)                         1   4.2188e-012             0
-Alpha 14C CH4(aq)/CO2(aq)                         1  -1.2101e-011             0
-Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
-Alpha 13C Calcite/CO2(aq)                    1.0107        10.641        10.641
-Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	C                5.840e-003  5.823e-003
-	Ca               2.451e-003  2.444e-003
-	[13C]            6.519e-005  6.500e-005
-	[14C]            2.697e-017  2.689e-017
-	[18O]            1.109e-001  1.106e-001
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   6.989      Charge balance
-                                       pe  =  -2.071      Adjusted to redox equilibrium
-                        Activity of water  =   0.998
-                           Ionic strength  =  7.138e-003
-                       Mass of water (kg)  =  9.971e-001
-                 Total alkalinity (eq/kg)  =  4.902e-003
-                       Total CO2 (mol/kg)  =  5.840e-003
-                      Temperature (deg C)  =  25.00
-                  Electrical balance (eq)  = -2.510e-015
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  26
-                                  Total H  = 1.110126e+002
-                                  Total O  = 5.540996e+001
-
-----------------------------Distribution of species----------------------------
-
-                                               Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
-
-   H3O+           1.111e-007  1.027e-007    -6.954    -6.989    -0.034     (0)  
-   OH-            1.063e-007  9.713e-008    -6.973    -7.013    -0.039     (0)  
-   H2O            5.556e+001  9.980e-001     1.745    -0.001     0.000     18.07
-C(-4)        1.132e-018
-   CH4            1.132e-018  1.134e-018   -17.946   -17.945     0.001     (0)  
-C(4)         5.840e-003
-   HCO3-          4.703e-003  4.303e-003    -2.328    -2.366    -0.039     (0)  
-   CO2            9.958e-004  9.974e-004    -3.002    -3.001     0.001     (0)  
-   CaHCO3+        9.932e-005  9.111e-005    -4.003    -4.040    -0.037     (0)  
-   HCO[18O]O-     9.384e-006  8.585e-006    -5.028    -5.066    -0.039     (0)  
-   HCO2[18O]-     9.384e-006  8.585e-006    -5.028    -5.066    -0.039     (0)  
-   HC[18O]O2-     9.384e-006  8.585e-006    -5.028    -5.066    -0.039     (0)  
-   CaCO3          5.460e-006  5.469e-006    -5.263    -5.262     0.001     (0)  
-   CO[18O]        4.141e-006  4.148e-006    -5.383    -5.382     0.001     (0)  
-   CO3-2          2.801e-006  1.962e-006    -5.553    -5.707    -0.155     (0)  
-   CaHCO2[18O]+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaCO2[18O]     3.268e-008  3.274e-008    -7.486    -7.485     0.001     (0)  
-   HC[18O]O[18O]-  1.872e-008  1.713e-008    -7.728    -7.766    -0.039     (0)  
-   HCO[18O]2-     1.872e-008  1.713e-008    -7.728    -7.766    -0.039     (0)  
-   HC[18O]2O-     1.872e-008  1.713e-008    -7.728    -7.766    -0.039     (0)  
-   CO2[18O]-2     1.677e-008  1.175e-008    -7.776    -7.930    -0.155     (0)  
-Ca           2.451e-003
-   Ca+2           2.345e-003  1.659e-003    -2.630    -2.780    -0.150     (0)  
-   CaHCO3+        9.932e-005  9.111e-005    -4.003    -4.040    -0.037     (0)  
-   CaCO3          5.460e-006  5.469e-006    -5.263    -5.262     0.001     (0)  
-   CaH[13C]O3+    1.110e-006  1.019e-006    -5.955    -5.992    -0.037     (0)  
-   CaHCO2[18O]+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   Ca[13C]O3      6.096e-008  6.106e-008    -7.215    -7.214     0.001     (0)  
-   CaCO2[18O]     3.268e-008  3.274e-008    -7.486    -7.485     0.001     (0)  
-H(0)         2.071e-013
-   H2             1.036e-013  1.037e-013   -12.985   -12.984     0.001     (0)  
-O(0)         0.000e+000
-   O2             0.000e+000  0.000e+000   -66.414   -66.414     0.001     (0)  
-   O[18O]         0.000e+000  0.000e+000   -68.813   -68.813     0.001     (0)  
-[13C](-4)    1.255e-020
-   [13C]H4        1.255e-020  1.257e-020   -19.901   -19.901     0.001     (0)  
-[13C](4)     6.519e-005
-   H[13C]O3-      5.259e-005  4.811e-005    -4.279    -4.318    -0.039     (0)  
-   [13C]O2        1.104e-005  1.106e-005    -4.957    -4.956     0.001     (0)  
-   CaH[13C]O3+    1.110e-006  1.019e-006    -5.955    -5.992    -0.037     (0)  
-   H[13C]O[18O]O-  1.049e-007  9.599e-008    -6.979    -7.018    -0.039     (0)  
-   H[13C]O2[18O]-  1.049e-007  9.599e-008    -6.979    -7.018    -0.039     (0)  
-   H[13C][18O]O2-  1.049e-007  9.599e-008    -6.979    -7.018    -0.039     (0)  
-   Ca[13C]O3      6.096e-008  6.106e-008    -7.215    -7.214     0.001     (0)  
-   [13C]O[18O]    4.590e-008  4.597e-008    -7.338    -7.338     0.001     (0)  
-   [13C]O3-2      3.127e-008  2.191e-008    -7.505    -7.659    -0.155     (0)  
-   CaH[13C]O2[18O]+  2.216e-009  2.032e-009    -8.655    -8.692    -0.037     (0)  
-   CaH[13C]O[18O]O+  2.216e-009  2.032e-009    -8.655    -8.692    -0.037     (0)  
-   CaH[13C][18O]O2+  2.216e-009  2.032e-009    -8.655    -8.692    -0.037     (0)  
-   Ca[13C]O2[18O]  3.649e-010  3.655e-010    -9.438    -9.437     0.001     (0)  
-   H[13C][18O]O[18O]-  2.093e-010  1.915e-010    -9.679    -9.718    -0.039     (0)  
-   H[13C][18O]2O-  2.093e-010  1.915e-010    -9.679    -9.718    -0.039     (0)  
-   H[13C]O[18O]2-  2.093e-010  1.915e-010    -9.679    -9.718    -0.039     (0)  
-   [13C]O2[18O]-2  1.872e-010  1.311e-010    -9.728    -9.882    -0.155     (0)  
-[14C](-4)    5.154e-033
-   [14C]H4        5.154e-033  5.162e-033   -32.288   -32.287     0.001     (0)  
-[14C](4)     2.697e-017
-   H[14C]O3-      2.179e-017  1.993e-017   -16.662   -16.700    -0.039     (0)  
-   [14C]O2        4.534e-018  4.541e-018   -17.344   -17.343     0.001     (0)  
-   CaH[14C]O3+    4.601e-019  4.220e-019   -18.337   -18.375    -0.037     (0)  
-   H[14C][18O]O2-  4.347e-020  3.977e-020   -19.362   -19.400    -0.039     (0)  
-   H[14C]O[18O]O-  4.347e-020  3.977e-020   -19.362   -19.400    -0.039     (0)  
-   H[14C]O2[18O]-  4.347e-020  3.977e-020   -19.362   -19.400    -0.039     (0)  
-   Ca[14C]O3      2.522e-020  2.526e-020   -19.598   -19.598     0.001     (0)  
-   [14C]O[18O]    1.885e-020  1.888e-020   -19.725   -19.724     0.001     (0)  
-   [14C]O3-2      1.294e-020  9.064e-021   -19.888   -20.043    -0.155     (0)  
-   CaH[14C]O2[18O]+  9.180e-022  8.421e-022   -21.037   -21.075    -0.037     (0)  
-   CaH[14C][18O]O2+  9.180e-022  8.421e-022   -21.037   -21.075    -0.037     (0)  
-   CaH[14C]O[18O]O+  9.180e-022  8.421e-022   -21.037   -21.075    -0.037     (0)  
-   Ca[14C]O2[18O]  1.510e-022  1.512e-022   -21.821   -21.820     0.001     (0)  
-   H[14C][18O]2O-  8.673e-023  7.935e-023   -22.062   -22.100    -0.039     (0)  
-   H[14C][18O]O[18O]-  8.673e-023  7.935e-023   -22.062   -22.100    -0.039     (0)  
-   H[14C]O[18O]2-  8.673e-023  7.935e-023   -22.062   -22.100    -0.039     (0)  
-   [14C]O2[18O]-2  7.744e-023  5.425e-023   -22.111   -22.266    -0.155     (0)  
-[18O](-2)    1.109e-001
-   H2[18O]        1.108e-001  1.991e-003    -0.955    -2.701    -1.746     (0)  
-   HCO2[18O]-     9.384e-006  8.585e-006    -5.028    -5.066    -0.039     (0)  
-   HC[18O]O2-     9.384e-006  8.585e-006    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-     9.384e-006  8.585e-006    -5.028    -5.066    -0.039     (0)  
-   CO[18O]        4.141e-006  4.148e-006    -5.383    -5.382     0.001     (0)  
-   CaHCO2[18O]+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-[18O](0)     0.000e+000
-   O[18O]         0.000e+000  0.000e+000   -68.813   -68.813     0.001     (0)  
-   [18O]2         0.000e+000  0.000e+000   -71.814   -71.814     0.001     (0)  
-
-------------------------------Saturation indices-------------------------------
-
-	Phase               SI   log IAP   log K(298 K,   1 atm)
-
-	[13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
-	[13C]H4(g)      -17.04    -19.90   -2.86  [13C]H4
-	[13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
-	[13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
-	[14C][18O]2(g)  -21.24    -22.74   -1.50  [14C][18O]2
-	[14C]H4(g)      -29.43    -32.29   -2.86  [14C]H4
-	[14C]O2(g)      -15.87    -17.34   -1.47  [14C]O2
-	[14C]O[18O](g)  -18.26    -20.04   -1.79  [14C]O[18O]
-	[18O]2(g)       -69.52    -71.81   -2.29  [18O]2
-	C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
-	Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
-	Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
-	Ca[13C]O3(s)     -1.96      6.24    8.20  Ca[13C]O3
-	Ca[13C]O[18O]2(s)  -6.86      0.84    7.69  Ca[13C]O[18O]2
-	Ca[14C][18O]3(s) -22.40    -14.25    8.15  Ca[14C][18O]3
-	Ca[14C]O2[18O](s) -16.55     -8.85    7.70  Ca[14C]O2[18O]
-	Ca[14C]O3(s)    -14.34     -6.15    8.19  Ca[14C]O3
-	Ca[14C]O[18O]2(s) -19.24    -11.55    7.69  Ca[14C]O[18O]2
-	CaC[18O]3(s)     -8.07      0.09    8.16  CaC[18O]3
-	CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
-	CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
-	Calcite          -0.01     -8.49   -8.48  CaCO3
-	CH4(g)          -15.09    -17.95   -2.86  CH4
-	CO2(g)           -1.53     -3.00   -1.47  CO2
-	CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-	H2(g)            -9.83    -12.98   -3.15  H2
-	H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
-	H2O(g)           -1.51     -0.00    1.51  H2O
-	O2(g)           -63.52    -66.41   -2.89  O2
-	O[18O](g)       -66.22    -69.11   -2.89  O[18O]
-
-
-------------------
-End of simulation.
-------------------
-
--------------------------------------
-Reading input data for simulation 74.
--------------------------------------
-
-	USE solution 1	
-	USE solid_solution 1	
-	USE reaction 1	
-	SAVE solution 1	        
-	END	
------------------------------------------
-Beginning of batch-reaction calculations.
------------------------------------------
-
-Reaction step 1.
-
-Using solution 1.	Solution after simulation 73.
-Using solid solution assemblage 1.	With [14C]
-Using reaction 1.	
-
-Reaction 1.	
-
-	 5.000e-004 moles of the following reaction have been added:
-
-	                 Relative
-	Reactant            moles
-
-	CaCO2[18O](s)        0.00608
-	CaCO[18O]2(s)        0.00001
-	CaC[18O]3(s)         0.00000
-	Ca[13C]O2[18O](s)      0.00007
-	Ca[13C]O3(s)         0.01101
-	Ca[13C]O[18O]2(s)      0.00000
-	Ca[13C][18O]3(s)      0.00000
-	Calcite              0.98283
-
-	                 Relative
-	Element             moles
-	C                    0.98893
-	Ca                   1.00000
-	O                    2.99384
-	[13C]                0.01108
-	[18O]                0.00618
-
-----------------------------------User print-----------------------------------
-
-Calcite added:   3.3500e-002 
-
---------------------------------Solid solutions--------------------------------
-
-
-Solid solution                Component        Moles  Delta moles   Mole fract
-
-Calcite                                    5.00e-004
-                                Calcite    4.91e-004    4.91e-004    9.83e-001
-                          CaCO2[18O](s)    3.03e-006    3.03e-006    6.05e-003
-                          CaCO[18O]2(s)    6.21e-009    6.21e-009    1.24e-005
-                           CaC[18O]3(s)    4.25e-012    4.25e-012    8.50e-009
-                           Ca[13C]O3(s)    5.51e-006    5.51e-006    1.10e-002
-                      Ca[13C]O2[18O](s)    3.39e-008    3.39e-008    6.78e-005
-                      Ca[13C]O[18O]2(s)    6.96e-011    6.96e-011    1.39e-007
-                       Ca[13C][18O]3(s)    4.76e-014    4.76e-014    9.52e-011
-                           Ca[14C]O3(s)    2.11e-018    2.11e-018    4.21e-015
-                      Ca[14C]O2[18O](s)    1.30e-020    1.30e-020    2.59e-017
-                      Ca[14C]O[18O]2(s)    2.66e-023    2.66e-023    5.32e-020
-                       Ca[14C][18O]3(s)    1.82e-026    1.72e-026    3.64e-023
-
---------------------------------Isotope Ratios---------------------------------
-
-            Isotope Ratio	       Ratio	    Input Units
-
-     R(18O)              	1.99520e-003	        -4.9869  permil    
-     R(13C)              	1.11638e-002	        -1.4649  permil    
-     R(14C)              	4.25482e-015	        0.36184  pmc       
-     R(18O) H2O(l)       	1.99520e-003	        -4.9884  permil    
-     R(18O) OH-          	1.92123e-003	        -41.876  permil    
-     R(18O) H3O+         	2.04133e-003	         18.019  permil    
-     R(13C) CO2(aq)      	1.10839e-002	         -8.611  permil    
-     R(14C) CO2(aq)      	4.19409e-015	        0.35667  pmc       
-     R(18O) CO2(aq)      	2.07916e-003	         36.886  permil    
-     R(18O) HCO3-        	1.99520e-003	        -4.9884  permil    
-     R(13C) HCO3-        	1.11804e-002	       0.013924  permil    
-     R(14C) HCO3-        	4.26738e-015	        0.36291  pmc       
-     R(18O) CO3-2        	1.99520e-003	        -4.9884  permil    
-     R(13C) CO3-2        	1.11643e-002	        -1.4212  permil    
-     R(14C) CO3-2        	4.25515e-015	        0.36187  pmc       
-     R(13C) CH4(aq)      	1.10839e-002	         -8.611  permil    
-     R(14C) CH4(aq)      	4.19409e-015	        0.35667  pmc       
-     R(18O) Calcite      	2.05264e-003	         23.658  permil    
-     R(13C) Calcite      	1.12025e-002	         1.9946  permil    
-     R(14C) Calcite      	4.28431e-015	        0.36435  pmc       
-
---------------------------------Isotope Alphas---------------------------------
-
-                                                              1000ln(Alpha)
-                                                         ----------------------
-     Isotope Ratio                   Solution alpha      Solution        25.0 C
-
-Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
-Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
-Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1  -8.8818e-012             0
-Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
-Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1  -1.5331e-009             0
-Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
-Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
-Alpha 13C CH4(aq)/CO2(aq)                         1   -4.996e-012             0
-Alpha 14C CH4(aq)/CO2(aq)                         1  -2.9976e-012             0
-Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
-Alpha 13C Calcite/CO2(aq)                    1.0107        10.641        10.641
-Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	C                5.840e-003  5.823e-003
-	Ca               2.451e-003  2.444e-003
-	[13C]            6.519e-005  6.500e-005
-	[14C]            2.485e-017  2.477e-017
-	[18O]            1.109e-001  1.106e-001
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   6.989      Charge balance
-                                       pe  =  -2.008      Adjusted to redox equilibrium
-                        Activity of water  =   0.998
-                           Ionic strength  =  7.138e-003
-                       Mass of water (kg)  =  9.971e-001
-                 Total alkalinity (eq/kg)  =  4.902e-003
-                       Total CO2 (mol/kg)  =  5.840e-003
-                      Temperature (deg C)  =  25.00
-                  Electrical balance (eq)  = -2.534e-015
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  25
-                                  Total H  = 1.110126e+002
-                                  Total O  = 5.540996e+001
-
-----------------------------Distribution of species----------------------------
-
-                                               Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
-
-   H3O+           1.111e-007  1.027e-007    -6.954    -6.989    -0.034     (0)  
-   OH-            1.063e-007  9.713e-008    -6.973    -7.013    -0.039     (0)  
-   H2O            5.556e+001  9.980e-001     1.745    -0.001     0.000     18.07
-C(-4)        3.542e-019
-   CH4            3.542e-019  3.548e-019   -18.451   -18.450     0.001     (0)  
-C(4)         5.840e-003
-   HCO3-          4.703e-003  4.303e-003    -2.328    -2.366    -0.039     (0)  
-   CO2            9.958e-004  9.974e-004    -3.002    -3.001     0.001     (0)  
-   CaHCO3+        9.932e-005  9.111e-005    -4.003    -4.040    -0.037     (0)  
-   HCO2[18O]-     9.384e-006  8.585e-006    -5.028    -5.066    -0.039     (0)  
-   HC[18O]O2-     9.384e-006  8.585e-006    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-     9.384e-006  8.585e-006    -5.028    -5.066    -0.039     (0)  
-   CaCO3          5.460e-006  5.469e-006    -5.263    -5.262     0.001     (0)  
-   CO[18O]        4.141e-006  4.148e-006    -5.383    -5.382     0.001     (0)  
-   CO3-2          2.801e-006  1.962e-006    -5.553    -5.707    -0.155     (0)  
-   CaHCO2[18O]+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaCO2[18O]     3.268e-008  3.274e-008    -7.486    -7.485     0.001     (0)  
-   HC[18O]O[18O]-  1.872e-008  1.713e-008    -7.728    -7.766    -0.039     (0)  
-   HCO[18O]2-     1.872e-008  1.713e-008    -7.728    -7.766    -0.039     (0)  
-   HC[18O]2O-     1.872e-008  1.713e-008    -7.728    -7.766    -0.039     (0)  
-   CO2[18O]-2     1.677e-008  1.175e-008    -7.776    -7.930    -0.155     (0)  
-Ca           2.451e-003
-   Ca+2           2.345e-003  1.659e-003    -2.630    -2.780    -0.150     (0)  
-   CaHCO3+        9.932e-005  9.111e-005    -4.003    -4.040    -0.037     (0)  
-   CaCO3          5.460e-006  5.469e-006    -5.263    -5.262     0.001     (0)  
-   CaH[13C]O3+    1.110e-006  1.019e-006    -5.955    -5.992    -0.037     (0)  
-   CaHCO2[18O]+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   Ca[13C]O3      6.096e-008  6.106e-008    -7.215    -7.214     0.001     (0)  
-   CaCO2[18O]     3.268e-008  3.274e-008    -7.486    -7.485     0.001     (0)  
-H(0)         1.549e-013
-   H2             7.745e-014  7.758e-014   -13.111   -13.110     0.001     (0)  
-O(0)         0.000e+000
-   O2             0.000e+000  0.000e+000   -66.162   -66.161     0.001     (0)  
-   O[18O]         0.000e+000  0.000e+000   -68.561   -68.560     0.001     (0)  
-[13C](-4)    3.926e-021
-   [13C]H4        3.926e-021  3.932e-021   -20.406   -20.405     0.001     (0)  
-[13C](4)     6.519e-005
-   H[13C]O3-      5.259e-005  4.811e-005    -4.279    -4.318    -0.039     (0)  
-   [13C]O2        1.104e-005  1.106e-005    -4.957    -4.956     0.001     (0)  
-   CaH[13C]O3+    1.110e-006  1.019e-006    -5.955    -5.992    -0.037     (0)  
-   H[13C]O2[18O]-  1.049e-007  9.599e-008    -6.979    -7.018    -0.039     (0)  
-   H[13C][18O]O2-  1.049e-007  9.599e-008    -6.979    -7.018    -0.039     (0)  
-   H[13C]O[18O]O-  1.049e-007  9.599e-008    -6.979    -7.018    -0.039     (0)  
-   Ca[13C]O3      6.096e-008  6.106e-008    -7.215    -7.214     0.001     (0)  
-   [13C]O[18O]    4.590e-008  4.597e-008    -7.338    -7.338     0.001     (0)  
-   [13C]O3-2      3.127e-008  2.191e-008    -7.505    -7.659    -0.155     (0)  
-   CaH[13C]O[18O]O+  2.216e-009  2.032e-009    -8.655    -8.692    -0.037     (0)  
-   CaH[13C][18O]O2+  2.216e-009  2.032e-009    -8.655    -8.692    -0.037     (0)  
-   CaH[13C]O2[18O]+  2.216e-009  2.032e-009    -8.655    -8.692    -0.037     (0)  
-   Ca[13C]O2[18O]  3.649e-010  3.655e-010    -9.438    -9.437     0.001     (0)  
-   H[13C][18O]O[18O]-  2.093e-010  1.915e-010    -9.679    -9.718    -0.039     (0)  
-   H[13C][18O]2O-  2.093e-010  1.915e-010    -9.679    -9.718    -0.039     (0)  
-   H[13C]O[18O]2-  2.093e-010  1.915e-010    -9.679    -9.718    -0.039     (0)  
-   [13C]O2[18O]-2  1.872e-010  1.311e-010    -9.728    -9.882    -0.155     (0)  
-[14C](-4)    1.485e-033
-   [14C]H4        1.485e-033  1.488e-033   -32.828   -32.827     0.001     (0)  
-[14C](4)     2.485e-017
-   H[14C]O3-      2.007e-017  1.836e-017   -16.697   -16.736    -0.039     (0)  
-   [14C]O2        4.176e-018  4.183e-018   -17.379   -17.378     0.001     (0)  
-   CaH[14C]O3+    4.238e-019  3.888e-019   -18.373   -18.410    -0.037     (0)  
-   H[14C][18O]O2-  4.005e-020  3.664e-020   -19.397   -19.436    -0.039     (0)  
-   H[14C]O[18O]O-  4.005e-020  3.664e-020   -19.397   -19.436    -0.039     (0)  
-   H[14C]O2[18O]-  4.005e-020  3.664e-020   -19.397   -19.436    -0.039     (0)  
-   Ca[14C]O3      2.324e-020  2.327e-020   -19.634   -19.633     0.001     (0)  
-   [14C]O[18O]    1.737e-020  1.740e-020   -19.760   -19.760     0.001     (0)  
-   [14C]O3-2      1.192e-020  8.350e-021   -19.924   -20.078    -0.155     (0)  
-   CaH[14C]O2[18O]+  8.456e-022  7.757e-022   -21.073   -21.110    -0.037     (0)  
-   CaH[14C][18O]O2+  8.456e-022  7.757e-022   -21.073   -21.110    -0.037     (0)  
-   CaH[14C]O[18O]O+  8.456e-022  7.757e-022   -21.073   -21.110    -0.037     (0)  
-   Ca[14C]O2[18O]  1.391e-022  1.393e-022   -21.857   -21.856     0.001     (0)  
-   H[14C][18O]O[18O]-  7.990e-023  7.310e-023   -22.097   -22.136    -0.039     (0)  
-   H[14C]O[18O]2-  7.990e-023  7.310e-023   -22.097   -22.136    -0.039     (0)  
-   H[14C][18O]2O-  7.990e-023  7.310e-023   -22.097   -22.136    -0.039     (0)  
-   [14C]O2[18O]-2  7.134e-023  4.998e-023   -22.147   -22.301    -0.155     (0)  
-[18O](-2)    1.109e-001
-   H2[18O]        1.108e-001  1.991e-003    -0.955    -2.701    -1.746     (0)  
-   HCO2[18O]-     9.384e-006  8.585e-006    -5.028    -5.066    -0.039     (0)  
-   HC[18O]O2-     9.384e-006  8.585e-006    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-     9.384e-006  8.585e-006    -5.028    -5.066    -0.039     (0)  
-   CO[18O]        4.141e-006  4.148e-006    -5.383    -5.382     0.001     (0)  
-   CaHCO2[18O]+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-[18O](0)     0.000e+000
-   O[18O]         0.000e+000  0.000e+000   -68.561   -68.560     0.001     (0)  
-   [18O]2         0.000e+000  0.000e+000   -71.562   -71.561     0.001     (0)  
-
-------------------------------Saturation indices-------------------------------
-
-	Phase               SI   log IAP   log K(298 K,   1 atm)
-
-	[13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
-	[13C]H4(g)      -17.55    -20.41   -2.86  [13C]H4
-	[13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
-	[13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
-	[14C][18O]2(g)  -21.27    -22.78   -1.50  [14C][18O]2
-	[14C]H4(g)      -29.97    -32.83   -2.86  [14C]H4
-	[14C]O2(g)      -15.91    -17.38   -1.47  [14C]O2
-	[14C]O[18O](g)  -18.29    -20.08   -1.79  [14C]O[18O]
-	[18O]2(g)       -69.27    -71.56   -2.29  [18O]2
-	C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
-	Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
-	Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
-	Ca[13C]O3(s)     -1.96      6.24    8.20  Ca[13C]O3
-	Ca[13C]O[18O]2(s)  -6.86      0.84    7.69  Ca[13C]O[18O]2
-	Ca[14C][18O]3(s) -22.44    -14.28    8.15  Ca[14C][18O]3
-	Ca[14C]O2[18O](s) -16.59     -8.88    7.70  Ca[14C]O2[18O]
-	Ca[14C]O3(s)    -14.38     -6.18    8.19  Ca[14C]O3
-	Ca[14C]O[18O]2(s) -19.27    -11.58    7.69  Ca[14C]O[18O]2
-	CaC[18O]3(s)     -8.07      0.09    8.16  CaC[18O]3
-	CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
-	CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
-	Calcite          -0.01     -8.49   -8.48  CaCO3
-	CH4(g)          -15.59    -18.45   -2.86  CH4
-	CO2(g)           -1.53     -3.00   -1.47  CO2
-	CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-	H2(g)            -9.96    -13.11   -3.15  H2
-	H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
-	H2O(g)           -1.51     -0.00    1.51  H2O
-	O2(g)           -63.27    -66.16   -2.89  O2
-	O[18O](g)       -65.97    -68.86   -2.89  O[18O]
-
-
-------------------
-End of simulation.
-------------------
-
--------------------------------------
-Reading input data for simulation 75.
--------------------------------------
-
-	USE solution 1	
-	USE solid_solution 1	
-	USE reaction 1	
-	SAVE solution 1	        
-	END	
------------------------------------------
-Beginning of batch-reaction calculations.
------------------------------------------
-
-Reaction step 1.
-
-Using solution 1.	Solution after simulation 74.
-Using solid solution assemblage 1.	With [14C]
-Using reaction 1.	
-
-Reaction 1.	
-
-	 5.000e-004 moles of the following reaction have been added:
-
-	                 Relative
-	Reactant            moles
-
-	CaCO2[18O](s)        0.00608
-	CaCO[18O]2(s)        0.00001
-	CaC[18O]3(s)         0.00000
-	Ca[13C]O2[18O](s)      0.00007
-	Ca[13C]O3(s)         0.01101
-	Ca[13C]O[18O]2(s)      0.00000
-	Ca[13C][18O]3(s)      0.00000
-	Calcite              0.98283
-
-	                 Relative
-	Element             moles
-	C                    0.98893
-	Ca                   1.00000
-	O                    2.99384
-	[13C]                0.01108
-	[18O]                0.00618
-
-----------------------------------User print-----------------------------------
-
-Calcite added:   3.4000e-002 
-
---------------------------------Solid solutions--------------------------------
-
-
-Solid solution                Component        Moles  Delta moles   Mole fract
-
-Calcite                                    5.00e-004
-                                Calcite    4.91e-004    4.91e-004    9.83e-001
-                          CaCO2[18O](s)    3.03e-006    3.03e-006    6.05e-003
-                          CaCO[18O]2(s)    6.21e-009    6.21e-009    1.24e-005
-                           CaC[18O]3(s)    4.25e-012    4.25e-012    8.50e-009
-                           Ca[13C]O3(s)    5.51e-006    5.51e-006    1.10e-002
-                      Ca[13C]O2[18O](s)    3.39e-008    3.39e-008    6.78e-005
-                      Ca[13C]O[18O]2(s)    6.96e-011    6.96e-011    1.39e-007
-                       Ca[13C][18O]3(s)    4.76e-014    4.76e-014    9.52e-011
-                           Ca[14C]O3(s)    1.94e-018    1.94e-018    3.88e-015
-                      Ca[14C]O2[18O](s)    1.19e-020    1.19e-020    2.39e-017
-                      Ca[14C]O[18O]2(s)    2.45e-023    2.45e-023    4.90e-020
-                       Ca[14C][18O]3(s)    1.68e-026    1.58e-026    3.35e-023
-
---------------------------------Isotope Ratios---------------------------------
-
-            Isotope Ratio	       Ratio	    Input Units
-
-     R(18O)              	1.99520e-003	        -4.9868  permil    
-     R(13C)              	1.11639e-002	        -1.4589  permil    
-     R(14C)              	3.91966e-015	        0.33334  pmc       
-     R(18O) H2O(l)       	1.99520e-003	        -4.9883  permil    
-     R(18O) OH-          	1.92123e-003	        -41.876  permil    
-     R(18O) H3O+         	2.04133e-003	          18.02  permil    
-     R(13C) CO2(aq)      	1.10840e-002	         -8.605  permil    
-     R(14C) CO2(aq)      	3.86371e-015	        0.32858  pmc       
-     R(18O) CO2(aq)      	2.07916e-003	         36.886  permil    
-     R(18O) HCO3-        	1.99520e-003	        -4.9883  permil    
-     R(13C) HCO3-        	1.11804e-002	       0.019982  permil    
-     R(14C) HCO3-        	3.93123e-015	        0.33432  pmc       
-     R(18O) CO3-2        	1.99520e-003	        -4.9883  permil    
-     R(13C) CO3-2        	1.11644e-002	        -1.4151  permil    
-     R(14C) CO3-2        	3.91996e-015	        0.33336  pmc       
-     R(13C) CH4(aq)      	1.10840e-002	         -8.605  permil    
-     R(14C) CH4(aq)      	3.86371e-015	        0.32858  pmc       
-     R(18O) Calcite      	2.05264e-003	         23.658  permil    
-     R(13C) Calcite      	1.12026e-002	         2.0007  permil    
-     R(14C) Calcite      	3.94682e-015	        0.33565  pmc       
-
---------------------------------Isotope Alphas---------------------------------
-
-                                                              1000ln(Alpha)
-                                                         ----------------------
-     Isotope Ratio                   Solution alpha      Solution        25.0 C
-
-Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
-Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
-Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1  -4.4409e-013             0
-Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
-Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1  -1.6157e-009             0
-Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
-Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
-Alpha 13C CH4(aq)/CO2(aq)                         1   2.8866e-012             0
-Alpha 14C CH4(aq)/CO2(aq)                         1   2.8866e-012             0
-Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
-Alpha 13C Calcite/CO2(aq)                    1.0107        10.641        10.641
-Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	C                5.840e-003  5.823e-003
-	Ca               2.451e-003  2.444e-003
-	[13C]            6.519e-005  6.500e-005
-	[14C]            2.289e-017  2.282e-017
-	[18O]            1.109e-001  1.106e-001
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   6.989      Charge balance
-                                       pe  =  -2.066      Adjusted to redox equilibrium
-                        Activity of water  =   0.998
-                           Ionic strength  =  7.138e-003
-                       Mass of water (kg)  =  9.971e-001
-                 Total alkalinity (eq/kg)  =  4.902e-003
-                       Total CO2 (mol/kg)  =  5.840e-003
-                      Temperature (deg C)  =  25.00
-                  Electrical balance (eq)  = -2.542e-015
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  27
-                                  Total H  = 1.110126e+002
-                                  Total O  = 5.540996e+001
-
-----------------------------Distribution of species----------------------------
-
-                                               Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
-
-   H3O+           1.111e-007  1.027e-007    -6.954    -6.989    -0.034     (0)  
-   OH-            1.063e-007  9.713e-008    -6.973    -7.013    -0.039     (0)  
-   H2O            5.556e+001  9.980e-001     1.745    -0.001     0.000     18.07
-C(-4)        1.037e-018
-   CH4            1.037e-018  1.039e-018   -17.984   -17.983     0.001     (0)  
-C(4)         5.840e-003
-   HCO3-          4.703e-003  4.303e-003    -2.328    -2.366    -0.039     (0)  
-   CO2            9.958e-004  9.974e-004    -3.002    -3.001     0.001     (0)  
-   CaHCO3+        9.932e-005  9.111e-005    -4.003    -4.040    -0.037     (0)  
-   HC[18O]O2-     9.384e-006  8.585e-006    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-     9.384e-006  8.585e-006    -5.028    -5.066    -0.039     (0)  
-   HCO2[18O]-     9.384e-006  8.585e-006    -5.028    -5.066    -0.039     (0)  
-   CaCO3          5.460e-006  5.469e-006    -5.263    -5.262     0.001     (0)  
-   CO[18O]        4.141e-006  4.148e-006    -5.383    -5.382     0.001     (0)  
-   CO3-2          2.801e-006  1.962e-006    -5.553    -5.707    -0.155     (0)  
-   CaHCO2[18O]+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaCO2[18O]     3.268e-008  3.274e-008    -7.486    -7.485     0.001     (0)  
-   HC[18O]O[18O]-  1.872e-008  1.713e-008    -7.728    -7.766    -0.039     (0)  
-   HCO[18O]2-     1.872e-008  1.713e-008    -7.728    -7.766    -0.039     (0)  
-   HC[18O]2O-     1.872e-008  1.713e-008    -7.728    -7.766    -0.039     (0)  
-   CO2[18O]-2     1.677e-008  1.175e-008    -7.776    -7.930    -0.155     (0)  
-Ca           2.451e-003
-   Ca+2           2.345e-003  1.659e-003    -2.630    -2.780    -0.150     (0)  
-   CaHCO3+        9.932e-005  9.111e-005    -4.003    -4.040    -0.037     (0)  
-   CaCO3          5.460e-006  5.469e-006    -5.263    -5.262     0.001     (0)  
-   CaH[13C]O3+    1.110e-006  1.019e-006    -5.955    -5.992    -0.037     (0)  
-   CaHCO2[18O]+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   Ca[13C]O3      6.096e-008  6.106e-008    -7.215    -7.214     0.001     (0)  
-   CaCO2[18O]     3.268e-008  3.274e-008    -7.486    -7.485     0.001     (0)  
-H(0)         2.026e-013
-   H2             1.013e-013  1.015e-013   -12.994   -12.994     0.001     (0)  
-O(0)         0.000e+000
-   O2             0.000e+000  0.000e+000   -66.395   -66.395     0.001     (0)  
-   O[18O]         0.000e+000  0.000e+000   -68.794   -68.794     0.001     (0)  
-[13C](-4)    1.150e-020
-   [13C]H4        1.150e-020  1.152e-020   -19.939   -19.939     0.001     (0)  
-[13C](4)     6.519e-005
-   H[13C]O3-      5.259e-005  4.811e-005    -4.279    -4.318    -0.039     (0)  
-   [13C]O2        1.104e-005  1.106e-005    -4.957    -4.956     0.001     (0)  
-   CaH[13C]O3+    1.110e-006  1.019e-006    -5.955    -5.992    -0.037     (0)  
-   H[13C][18O]O2-  1.049e-007  9.599e-008    -6.979    -7.018    -0.039     (0)  
-   H[13C]O[18O]O-  1.049e-007  9.599e-008    -6.979    -7.018    -0.039     (0)  
-   H[13C]O2[18O]-  1.049e-007  9.599e-008    -6.979    -7.018    -0.039     (0)  
-   Ca[13C]O3      6.096e-008  6.106e-008    -7.215    -7.214     0.001     (0)  
-   [13C]O[18O]    4.590e-008  4.597e-008    -7.338    -7.338     0.001     (0)  
-   [13C]O3-2      3.127e-008  2.191e-008    -7.505    -7.659    -0.155     (0)  
-   CaH[13C][18O]O2+  2.216e-009  2.032e-009    -8.655    -8.692    -0.037     (0)  
-   CaH[13C]O2[18O]+  2.216e-009  2.032e-009    -8.655    -8.692    -0.037     (0)  
-   CaH[13C]O[18O]O+  2.216e-009  2.032e-009    -8.655    -8.692    -0.037     (0)  
-   Ca[13C]O2[18O]  3.649e-010  3.655e-010    -9.438    -9.437     0.001     (0)  
-   H[13C][18O]O[18O]-  2.093e-010  1.915e-010    -9.679    -9.718    -0.039     (0)  
-   H[13C][18O]2O-  2.093e-010  1.915e-010    -9.679    -9.718    -0.039     (0)  
-   H[13C]O[18O]2-  2.093e-010  1.915e-010    -9.679    -9.718    -0.039     (0)  
-   [13C]O2[18O]-2  1.872e-010  1.311e-010    -9.728    -9.882    -0.155     (0)  
-[14C](-4)    4.008e-033
-   [14C]H4        4.008e-033  4.014e-033   -32.397   -32.396     0.001     (0)  
-[14C](4)     2.289e-017
-   H[14C]O3-      1.849e-017  1.692e-017   -16.733   -16.772    -0.039     (0)  
-   [14C]O2        3.847e-018  3.854e-018   -17.415   -17.414     0.001     (0)  
-   CaH[14C]O3+    3.905e-019  3.582e-019   -18.408   -18.446    -0.037     (0)  
-   H[14C][18O]O2-  3.689e-020  3.375e-020   -19.433   -19.472    -0.039     (0)  
-   H[14C]O[18O]O-  3.689e-020  3.375e-020   -19.433   -19.472    -0.039     (0)  
-   H[14C]O2[18O]-  3.689e-020  3.375e-020   -19.433   -19.472    -0.039     (0)  
-   Ca[14C]O3      2.140e-020  2.144e-020   -19.669   -19.669     0.001     (0)  
-   [14C]O[18O]    1.600e-020  1.603e-020   -19.796   -19.795     0.001     (0)  
-   [14C]O3-2      1.098e-020  7.692e-021   -19.959   -20.114    -0.155     (0)  
-   CaH[14C]O2[18O]+  7.790e-022  7.146e-022   -21.108   -21.146    -0.037     (0)  
-   CaH[14C][18O]O2+  7.790e-022  7.146e-022   -21.108   -21.146    -0.037     (0)  
-   CaH[14C]O[18O]O+  7.790e-022  7.146e-022   -21.108   -21.146    -0.037     (0)  
-   Ca[14C]O2[18O]  1.281e-022  1.283e-022   -21.892   -21.892     0.001     (0)  
-   H[14C]O[18O]2-  7.361e-023  6.734e-023   -22.133   -22.172    -0.039     (0)  
-   H[14C][18O]2O-  7.361e-023  6.734e-023   -22.133   -22.172    -0.039     (0)  
-   H[14C][18O]O[18O]-  7.361e-023  6.734e-023   -22.133   -22.172    -0.039     (0)  
-   [14C]O2[18O]-2  6.572e-023  4.604e-023   -22.182   -22.337    -0.155     (0)  
-[18O](-2)    1.109e-001
-   H2[18O]        1.108e-001  1.991e-003    -0.955    -2.701    -1.746     (0)  
-   HCO2[18O]-     9.384e-006  8.585e-006    -5.028    -5.066    -0.039     (0)  
-   HC[18O]O2-     9.384e-006  8.585e-006    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-     9.384e-006  8.585e-006    -5.028    -5.066    -0.039     (0)  
-   CO[18O]        4.141e-006  4.148e-006    -5.383    -5.382     0.001     (0)  
-   CaHCO2[18O]+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-[18O](0)     0.000e+000
-   O[18O]         0.000e+000  0.000e+000   -68.794   -68.794     0.001     (0)  
-   [18O]2         0.000e+000  0.000e+000   -71.795   -71.795     0.001     (0)  
-
-------------------------------Saturation indices-------------------------------
-
-	Phase               SI   log IAP   log K(298 K,   1 atm)
-
-	[13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
-	[13C]H4(g)      -17.08    -19.94   -2.86  [13C]H4
-	[13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
-	[13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
-	[14C][18O]2(g)  -21.31    -22.81   -1.50  [14C][18O]2
-	[14C]H4(g)      -29.54    -32.40   -2.86  [14C]H4
-	[14C]O2(g)      -15.95    -17.41   -1.47  [14C]O2
-	[14C]O[18O](g)  -18.33    -20.11   -1.79  [14C]O[18O]
-	[18O]2(g)       -69.50    -71.79   -2.29  [18O]2
-	C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
-	Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
-	Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
-	Ca[13C]O3(s)     -1.96      6.24    8.20  Ca[13C]O3
-	Ca[13C]O[18O]2(s)  -6.86      0.84    7.69  Ca[13C]O[18O]2
-	Ca[14C][18O]3(s) -22.47    -14.32    8.15  Ca[14C][18O]3
-	Ca[14C]O2[18O](s) -16.62     -8.92    7.70  Ca[14C]O2[18O]
-	Ca[14C]O3(s)    -14.41     -6.22    8.19  Ca[14C]O3
-	Ca[14C]O[18O]2(s) -19.31    -11.62    7.69  Ca[14C]O[18O]2
-	CaC[18O]3(s)     -8.07      0.09    8.16  CaC[18O]3
-	CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
-	CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
-	Calcite          -0.01     -8.49   -8.48  CaCO3
-	CH4(g)          -15.12    -17.98   -2.86  CH4
-	CO2(g)           -1.53     -3.00   -1.47  CO2
-	CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-	H2(g)            -9.84    -12.99   -3.15  H2
-	H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
-	H2O(g)           -1.51     -0.00    1.51  H2O
-	O2(g)           -63.50    -66.39   -2.89  O2
-	O[18O](g)       -66.20    -69.09   -2.89  O[18O]
-
-
-------------------
-End of simulation.
-------------------
-
--------------------------------------
-Reading input data for simulation 76.
--------------------------------------
-
-	USE solution 1	
-	USE solid_solution 1	
-	USE reaction 1	
-	SAVE solution 1	        
-	END	
------------------------------------------
-Beginning of batch-reaction calculations.
------------------------------------------
-
-Reaction step 1.
-
-Using solution 1.	Solution after simulation 75.
-Using solid solution assemblage 1.	With [14C]
-Using reaction 1.	
-
-Reaction 1.	
-
-	 5.000e-004 moles of the following reaction have been added:
-
-	                 Relative
-	Reactant            moles
-
-	CaCO2[18O](s)        0.00608
-	CaCO[18O]2(s)        0.00001
-	CaC[18O]3(s)         0.00000
-	Ca[13C]O2[18O](s)      0.00007
-	Ca[13C]O3(s)         0.01101
-	Ca[13C]O[18O]2(s)      0.00000
-	Ca[13C][18O]3(s)      0.00000
-	Calcite              0.98283
-
-	                 Relative
-	Element             moles
-	C                    0.98893
-	Ca                   1.00000
-	O                    2.99384
-	[13C]                0.01108
-	[18O]                0.00618
-
-----------------------------------User print-----------------------------------
-
-Calcite added:   3.4500e-002 
-
---------------------------------Solid solutions--------------------------------
-
-
-Solid solution                Component        Moles  Delta moles   Mole fract
-
-Calcite                                    5.00e-004
-                                Calcite    4.91e-004    4.91e-004    9.83e-001
-                          CaCO2[18O](s)    3.03e-006    3.03e-006    6.05e-003
-                          CaCO[18O]2(s)    6.21e-009    6.21e-009    1.24e-005
-                           CaC[18O]3(s)    4.25e-012    4.25e-012    8.50e-009
-                           Ca[13C]O3(s)    5.51e-006    5.51e-006    1.10e-002
-                      Ca[13C]O2[18O](s)    3.39e-008    3.39e-008    6.78e-005
-                      Ca[13C]O[18O]2(s)    6.96e-011    6.96e-011    1.39e-007
-                       Ca[13C][18O]3(s)    4.76e-014    4.76e-014    9.52e-011
-                           Ca[14C]O3(s)    1.79e-018    1.79e-018    3.57e-015
-                      Ca[14C]O2[18O](s)    1.10e-020    1.10e-020    2.20e-017
-                      Ca[14C]O[18O]2(s)    2.26e-023    2.26e-023    4.52e-020
-                       Ca[14C][18O]3(s)    1.55e-026    1.45e-026    3.09e-023
-
---------------------------------Isotope Ratios---------------------------------
-
-            Isotope Ratio	       Ratio	    Input Units
-
-     R(18O)              	1.99520e-003	        -4.9867  permil    
-     R(13C)              	1.11640e-002	        -1.4533  permil    
-     R(14C)              	3.61090e-015	        0.30708  pmc       
-     R(18O) H2O(l)       	1.99520e-003	        -4.9882  permil    
-     R(18O) OH-          	1.92123e-003	        -41.876  permil    
-     R(18O) H3O+         	2.04133e-003	          18.02  permil    
-     R(13C) CO2(aq)      	1.10841e-002	        -8.5995  permil    
-     R(14C) CO2(aq)      	3.55936e-015	         0.3027  pmc       
-     R(18O) CO2(aq)      	2.07916e-003	         36.886  permil    
-     R(18O) HCO3-        	1.99520e-003	        -4.9882  permil    
-     R(13C) HCO3-        	1.11805e-002	       0.025563  permil    
-     R(14C) HCO3-        	3.62156e-015	        0.30799  pmc       
-     R(18O) CO3-2        	1.99520e-003	        -4.9882  permil    
-     R(13C) CO3-2        	1.11644e-002	        -1.4096  permil    
-     R(14C) CO3-2        	3.61117e-015	         0.3071  pmc       
-     R(13C) CH4(aq)      	1.10841e-002	        -8.5995  permil    
-     R(14C) CH4(aq)      	3.55936e-015	         0.3027  pmc       
-     R(18O) Calcite      	2.05264e-003	         23.658  permil    
-     R(13C) Calcite      	1.12026e-002	         2.0063  permil    
-     R(14C) Calcite      	3.63592e-015	        0.30921  pmc       
-
---------------------------------Isotope Alphas---------------------------------
-
-                                                              1000ln(Alpha)
-                                                         ----------------------
-     Isotope Ratio                   Solution alpha      Solution        25.0 C
-
-Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
-Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
-Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1  -2.5535e-012             0
-Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
-Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1  -1.6863e-009             0
-Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
-Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
-Alpha 13C CH4(aq)/CO2(aq)                         1  -1.2212e-012             0
-Alpha 14C CH4(aq)/CO2(aq)                         1    4.885e-012             0
-Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
-Alpha 13C Calcite/CO2(aq)                    1.0107        10.641        10.641
-Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	C                5.840e-003  5.823e-003
-	Ca               2.451e-003  2.444e-003
-	[13C]            6.520e-005  6.500e-005
-	[14C]            2.109e-017  2.103e-017
-	[18O]            1.109e-001  1.106e-001
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   6.989      Charge balance
-                                       pe  =  -2.107      Adjusted to redox equilibrium
-                        Activity of water  =   0.998
-                           Ionic strength  =  7.138e-003
-                       Mass of water (kg)  =  9.971e-001
-                 Total alkalinity (eq/kg)  =  4.902e-003
-                       Total CO2 (mol/kg)  =  5.840e-003
-                      Temperature (deg C)  =  25.00
-                  Electrical balance (eq)  = -2.551e-015
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  27
-                                  Total H  = 1.110126e+002
-                                  Total O  = 5.540996e+001
-
-----------------------------Distribution of species----------------------------
-
-                                               Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
-
-   H3O+           1.111e-007  1.027e-007    -6.954    -6.989    -0.034     (0)  
-   OH-            1.063e-007  9.713e-008    -6.973    -7.013    -0.039     (0)  
-   H2O            5.556e+001  9.980e-001     1.745    -0.001     0.000     18.07
-C(-4)        2.211e-018
-   CH4            2.211e-018  2.215e-018   -17.655   -17.655     0.001     (0)  
-C(4)         5.840e-003
-   HCO3-          4.703e-003  4.303e-003    -2.328    -2.366    -0.039     (0)  
-   CO2            9.958e-004  9.974e-004    -3.002    -3.001     0.001     (0)  
-   CaHCO3+        9.932e-005  9.111e-005    -4.003    -4.040    -0.037     (0)  
-   HCO[18O]O-     9.384e-006  8.585e-006    -5.028    -5.066    -0.039     (0)  
-   HCO2[18O]-     9.384e-006  8.585e-006    -5.028    -5.066    -0.039     (0)  
-   HC[18O]O2-     9.384e-006  8.585e-006    -5.028    -5.066    -0.039     (0)  
-   CaCO3          5.460e-006  5.469e-006    -5.263    -5.262     0.001     (0)  
-   CO[18O]        4.141e-006  4.148e-006    -5.383    -5.382     0.001     (0)  
-   CO3-2          2.801e-006  1.962e-006    -5.553    -5.707    -0.155     (0)  
-   CaHCO2[18O]+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaCO2[18O]     3.268e-008  3.274e-008    -7.486    -7.485     0.001     (0)  
-   HC[18O]O[18O]-  1.872e-008  1.713e-008    -7.728    -7.766    -0.039     (0)  
-   HCO[18O]2-     1.872e-008  1.713e-008    -7.728    -7.766    -0.039     (0)  
-   HC[18O]2O-     1.872e-008  1.713e-008    -7.728    -7.766    -0.039     (0)  
-   CO2[18O]-2     1.677e-008  1.175e-008    -7.776    -7.930    -0.155     (0)  
-Ca           2.451e-003
-   Ca+2           2.345e-003  1.659e-003    -2.630    -2.780    -0.150     (0)  
-   CaHCO3+        9.932e-005  9.111e-005    -4.003    -4.040    -0.037     (0)  
-   CaCO3          5.460e-006  5.469e-006    -5.263    -5.262     0.001     (0)  
-   CaH[13C]O3+    1.110e-006  1.019e-006    -5.954    -5.992    -0.037     (0)  
-   CaHCO2[18O]+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   Ca[13C]O3      6.096e-008  6.106e-008    -7.215    -7.214     0.001     (0)  
-   CaCO2[18O]     3.268e-008  3.274e-008    -7.486    -7.485     0.001     (0)  
-H(0)         2.449e-013
-   H2             1.224e-013  1.226e-013   -12.912   -12.911     0.001     (0)  
-O(0)         0.000e+000
-   O2             0.000e+000  0.000e+000   -66.560   -66.559     0.001     (0)  
-   O[18O]         0.000e+000  0.000e+000   -68.959   -68.958     0.001     (0)  
-[13C](-4)    2.451e-020
-   [13C]H4        2.451e-020  2.455e-020   -19.611   -19.610     0.001     (0)  
-[13C](4)     6.520e-005
-   H[13C]O3-      5.259e-005  4.811e-005    -4.279    -4.318    -0.039     (0)  
-   [13C]O2        1.104e-005  1.106e-005    -4.957    -4.956     0.001     (0)  
-   CaH[13C]O3+    1.110e-006  1.019e-006    -5.954    -5.992    -0.037     (0)  
-   H[13C]O[18O]O-  1.049e-007  9.599e-008    -6.979    -7.018    -0.039     (0)  
-   H[13C]O2[18O]-  1.049e-007  9.599e-008    -6.979    -7.018    -0.039     (0)  
-   H[13C][18O]O2-  1.049e-007  9.599e-008    -6.979    -7.018    -0.039     (0)  
-   Ca[13C]O3      6.096e-008  6.106e-008    -7.215    -7.214     0.001     (0)  
-   [13C]O[18O]    4.590e-008  4.597e-008    -7.338    -7.338     0.001     (0)  
-   [13C]O3-2      3.127e-008  2.191e-008    -7.505    -7.659    -0.155     (0)  
-   CaH[13C]O2[18O]+  2.216e-009  2.032e-009    -8.655    -8.692    -0.037     (0)  
-   CaH[13C]O[18O]O+  2.216e-009  2.032e-009    -8.655    -8.692    -0.037     (0)  
-   CaH[13C][18O]O2+  2.216e-009  2.032e-009    -8.655    -8.692    -0.037     (0)  
-   Ca[13C]O2[18O]  3.649e-010  3.655e-010    -9.438    -9.437     0.001     (0)  
-   H[13C][18O]O[18O]-  2.093e-010  1.915e-010    -9.679    -9.718    -0.039     (0)  
-   H[13C][18O]2O-  2.093e-010  1.915e-010    -9.679    -9.718    -0.039     (0)  
-   H[13C]O[18O]2-  2.093e-010  1.915e-010    -9.679    -9.718    -0.039     (0)  
-   [13C]O2[18O]-2  1.872e-010  1.311e-010    -9.728    -9.882    -0.155     (0)  
-[14C](-4)    7.869e-033
-   [14C]H4        7.869e-033  7.882e-033   -32.104   -32.103     0.001     (0)  
-[14C](4)     2.109e-017
-   H[14C]O3-      1.703e-017  1.558e-017   -16.769   -16.807    -0.039     (0)  
-   [14C]O2        3.544e-018  3.550e-018   -17.450   -17.450     0.001     (0)  
-   CaH[14C]O3+    3.597e-019  3.300e-019   -18.444   -18.482    -0.037     (0)  
-   H[14C][18O]O2-  3.399e-020  3.109e-020   -19.469   -19.507    -0.039     (0)  
-   H[14C]O[18O]O-  3.399e-020  3.109e-020   -19.469   -19.507    -0.039     (0)  
-   H[14C]O2[18O]-  3.399e-020  3.109e-020   -19.469   -19.507    -0.039     (0)  
-   Ca[14C]O3      1.972e-020  1.975e-020   -19.705   -19.704     0.001     (0)  
-   [14C]O[18O]    1.474e-020  1.476e-020   -19.832   -19.831     0.001     (0)  
-   [14C]O3-2      1.012e-020  7.086e-021   -19.995   -20.150    -0.155     (0)  
-   CaH[14C]O2[18O]+  7.177e-022  6.583e-022   -21.144   -21.182    -0.037     (0)  
-   CaH[14C][18O]O2+  7.177e-022  6.583e-022   -21.144   -21.182    -0.037     (0)  
-   CaH[14C]O[18O]O+  7.177e-022  6.583e-022   -21.144   -21.182    -0.037     (0)  
-   Ca[14C]O2[18O]  1.180e-022  1.182e-022   -21.928   -21.927     0.001     (0)  
-   H[14C][18O]2O-  6.781e-023  6.204e-023   -22.169   -22.207    -0.039     (0)  
-   H[14C][18O]O[18O]-  6.781e-023  6.204e-023   -22.169   -22.207    -0.039     (0)  
-   H[14C]O[18O]2-  6.781e-023  6.204e-023   -22.169   -22.207    -0.039     (0)  
-   [14C]O2[18O]-2  6.055e-023  4.242e-023   -22.218   -22.372    -0.155     (0)  
-[18O](-2)    1.109e-001
-   H2[18O]        1.108e-001  1.991e-003    -0.955    -2.701    -1.746     (0)  
-   HCO2[18O]-     9.384e-006  8.585e-006    -5.028    -5.066    -0.039     (0)  
-   HC[18O]O2-     9.384e-006  8.585e-006    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-     9.384e-006  8.585e-006    -5.028    -5.066    -0.039     (0)  
-   CO[18O]        4.141e-006  4.148e-006    -5.383    -5.382     0.001     (0)  
-   CaHCO2[18O]+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-[18O](0)     0.000e+000
-   O[18O]         0.000e+000  0.000e+000   -68.959   -68.958     0.001     (0)  
-   [18O]2         0.000e+000  0.000e+000   -71.960   -71.959     0.001     (0)  
-
-------------------------------Saturation indices-------------------------------
-
-	Phase               SI   log IAP   log K(298 K,   1 atm)
-
-	[13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
-	[13C]H4(g)      -16.75    -19.61   -2.86  [13C]H4
-	[13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
-	[13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
-	[14C][18O]2(g)  -21.35    -22.85   -1.50  [14C][18O]2
-	[14C]H4(g)      -29.24    -32.10   -2.86  [14C]H4
-	[14C]O2(g)      -15.98    -17.45   -1.47  [14C]O2
-	[14C]O[18O](g)  -18.36    -20.15   -1.79  [14C]O[18O]
-	[18O]2(g)       -69.67    -71.96   -2.29  [18O]2
-	C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
-	Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
-	Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
-	Ca[13C]O3(s)     -1.96      6.24    8.20  Ca[13C]O3
-	Ca[13C]O[18O]2(s)  -6.86      0.84    7.69  Ca[13C]O[18O]2
-	Ca[14C][18O]3(s) -22.51    -14.36    8.15  Ca[14C][18O]3
-	Ca[14C]O2[18O](s) -16.66     -8.96    7.70  Ca[14C]O2[18O]
-	Ca[14C]O3(s)    -14.45     -6.26    8.19  Ca[14C]O3
-	Ca[14C]O[18O]2(s) -19.35    -11.66    7.69  Ca[14C]O[18O]2
-	CaC[18O]3(s)     -8.07      0.09    8.16  CaC[18O]3
-	CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
-	CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
-	Calcite          -0.01     -8.49   -8.48  CaCO3
-	CH4(g)          -14.79    -17.65   -2.86  CH4
-	CO2(g)           -1.53     -3.00   -1.47  CO2
-	CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-	H2(g)            -9.76    -12.91   -3.15  H2
-	H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
-	H2O(g)           -1.51     -0.00    1.51  H2O
-	O2(g)           -63.67    -66.56   -2.89  O2
-	O[18O](g)       -66.37    -69.26   -2.89  O[18O]
-
-
-------------------
-End of simulation.
-------------------
-
--------------------------------------
-Reading input data for simulation 77.
--------------------------------------
-
-	USE solution 1	
-	USE solid_solution 1	
-	USE reaction 1	
-	SAVE solution 1	        
-	END	
------------------------------------------
-Beginning of batch-reaction calculations.
------------------------------------------
-
-Reaction step 1.
-
-Using solution 1.	Solution after simulation 76.
-Using solid solution assemblage 1.	With [14C]
-Using reaction 1.	
-
-Reaction 1.	
-
-	 5.000e-004 moles of the following reaction have been added:
-
-	                 Relative
-	Reactant            moles
-
-	CaCO2[18O](s)        0.00608
-	CaCO[18O]2(s)        0.00001
-	CaC[18O]3(s)         0.00000
-	Ca[13C]O2[18O](s)      0.00007
-	Ca[13C]O3(s)         0.01101
-	Ca[13C]O[18O]2(s)      0.00000
-	Ca[13C][18O]3(s)      0.00000
-	Calcite              0.98283
-
-	                 Relative
-	Element             moles
-	C                    0.98893
-	Ca                   1.00000
-	O                    2.99384
-	[13C]                0.01108
-	[18O]                0.00618
-
-----------------------------------User print-----------------------------------
-
-Calcite added:   3.5000e-002 
-
---------------------------------Solid solutions--------------------------------
-
-
-Solid solution                Component        Moles  Delta moles   Mole fract
-
-Calcite                                    5.00e-004
-                                Calcite    4.91e-004    4.91e-004    9.83e-001
-                          CaCO2[18O](s)    3.03e-006    3.03e-006    6.05e-003
-                          CaCO[18O]2(s)    6.21e-009    6.21e-009    1.24e-005
-                           CaC[18O]3(s)    4.25e-012    4.25e-012    8.50e-009
-                           Ca[13C]O3(s)    5.51e-006    5.51e-006    1.10e-002
-                      Ca[13C]O2[18O](s)    3.39e-008    3.39e-008    6.78e-005
-                      Ca[13C]O[18O]2(s)    6.96e-011    6.96e-011    1.39e-007
-                       Ca[13C][18O]3(s)    4.76e-014    4.76e-014    9.52e-011
-                           Ca[14C]O3(s)    1.65e-018    1.65e-018    3.29e-015
-                      Ca[14C]O2[18O](s)    1.01e-020    1.01e-020    2.03e-017
-                      Ca[14C]O[18O]2(s)    2.08e-023    2.08e-023    4.16e-020
-                       Ca[14C][18O]3(s)    1.42e-026    1.32e-026    2.85e-023
-
---------------------------------Isotope Ratios---------------------------------
-
-            Isotope Ratio	       Ratio	    Input Units
-
-     R(18O)              	1.99520e-003	        -4.9865  permil    
-     R(13C)              	1.11640e-002	        -1.4482  permil    
-     R(14C)              	3.32646e-015	        0.28289  pmc       
-     R(18O) H2O(l)       	1.99520e-003	         -4.988  permil    
-     R(18O) OH-          	1.92123e-003	        -41.875  permil    
-     R(18O) H3O+         	2.04133e-003	          18.02  permil    
-     R(13C) CO2(aq)      	1.10841e-002	        -8.5944  permil    
-     R(14C) CO2(aq)      	3.27898e-015	        0.27885  pmc       
-     R(18O) CO2(aq)      	2.07916e-003	         36.886  permil    
-     R(18O) HCO3-        	1.99520e-003	         -4.988  permil    
-     R(13C) HCO3-        	1.11805e-002	       0.030707  permil    
-     R(14C) HCO3-        	3.33628e-015	        0.28372  pmc       
-     R(18O) CO3-2        	1.99520e-003	         -4.988  permil    
-     R(13C) CO3-2        	1.11645e-002	        -1.4044  permil    
-     R(14C) CO3-2        	3.32671e-015	        0.28291  pmc       
-     R(13C) CH4(aq)      	1.10841e-002	        -8.5944  permil    
-     R(14C) CH4(aq)      	3.27898e-015	        0.27885  pmc       
-     R(18O) Calcite      	2.05264e-003	         23.658  permil    
-     R(13C) Calcite      	1.12027e-002	         2.0114  permil    
-     R(14C) Calcite      	3.34951e-015	        0.28485  pmc       
-
---------------------------------Isotope Alphas---------------------------------
-
-                                                              1000ln(Alpha)
-                                                         ----------------------
-     Isotope Ratio                   Solution alpha      Solution        25.0 C
-
-Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
-Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
-Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1   -5.218e-012             0
-Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
-Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1  -1.7828e-009             0
-Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
-Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
-Alpha 13C CH4(aq)/CO2(aq)                         1   1.4211e-011             0
-Alpha 14C CH4(aq)/CO2(aq)                         1   1.0436e-011             0
-Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
-Alpha 13C Calcite/CO2(aq)                    1.0107        10.641        10.641
-Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	C                5.840e-003  5.823e-003
-	Ca               2.451e-003  2.444e-003
-	[13C]            6.520e-005  6.501e-005
-	[14C]            1.943e-017  1.937e-017
-	[18O]            1.109e-001  1.106e-001
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   6.989      Charge balance
-                                       pe  =  -2.122      Adjusted to redox equilibrium
-                        Activity of water  =   0.998
-                           Ionic strength  =  7.138e-003
-                       Mass of water (kg)  =  9.971e-001
-                 Total alkalinity (eq/kg)  =  4.902e-003
-                       Total CO2 (mol/kg)  =  5.840e-003
-                      Temperature (deg C)  =  25.00
-                  Electrical balance (eq)  = -2.551e-015
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  24
-                                  Total H  = 1.110126e+002
-                                  Total O  = 5.540996e+001
-
-----------------------------Distribution of species----------------------------
-
-                                               Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
-
-   H3O+           1.111e-007  1.027e-007    -6.954    -6.989    -0.034     (0)  
-   OH-            1.063e-007  9.713e-008    -6.973    -7.013    -0.039     (0)  
-   H2O            5.556e+001  9.980e-001     1.745    -0.001     0.000     18.07
-C(-4)        2.905e-018
-   CH4            2.905e-018  2.910e-018   -17.537   -17.536     0.001     (0)  
-C(4)         5.840e-003
-   HCO3-          4.703e-003  4.303e-003    -2.328    -2.366    -0.039     (0)  
-   CO2            9.958e-004  9.974e-004    -3.002    -3.001     0.001     (0)  
-   CaHCO3+        9.932e-005  9.111e-005    -4.003    -4.040    -0.037     (0)  
-   HCO2[18O]-     9.384e-006  8.585e-006    -5.028    -5.066    -0.039     (0)  
-   HC[18O]O2-     9.384e-006  8.585e-006    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-     9.384e-006  8.585e-006    -5.028    -5.066    -0.039     (0)  
-   CaCO3          5.460e-006  5.469e-006    -5.263    -5.262     0.001     (0)  
-   CO[18O]        4.141e-006  4.148e-006    -5.383    -5.382     0.001     (0)  
-   CO3-2          2.801e-006  1.962e-006    -5.553    -5.707    -0.155     (0)  
-   CaHCO2[18O]+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaCO2[18O]     3.268e-008  3.274e-008    -7.486    -7.485     0.001     (0)  
-   HC[18O]O[18O]-  1.872e-008  1.713e-008    -7.728    -7.766    -0.039     (0)  
-   HCO[18O]2-     1.872e-008  1.713e-008    -7.728    -7.766    -0.039     (0)  
-   HC[18O]2O-     1.872e-008  1.713e-008    -7.728    -7.766    -0.039     (0)  
-   CO2[18O]-2     1.677e-008  1.175e-008    -7.776    -7.930    -0.155     (0)  
-Ca           2.451e-003
-   Ca+2           2.345e-003  1.659e-003    -2.630    -2.780    -0.150     (0)  
-   CaHCO3+        9.932e-005  9.111e-005    -4.003    -4.040    -0.037     (0)  
-   CaCO3          5.460e-006  5.469e-006    -5.263    -5.262     0.001     (0)  
-   CaH[13C]O3+    1.110e-006  1.019e-006    -5.954    -5.992    -0.037     (0)  
-   CaHCO2[18O]+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   Ca[13C]O3      6.096e-008  6.106e-008    -7.215    -7.214     0.001     (0)  
-   CaCO2[18O]     3.268e-008  3.274e-008    -7.486    -7.485     0.001     (0)  
-H(0)         2.621e-013
-   H2             1.311e-013  1.313e-013   -12.882   -12.882     0.001     (0)  
-O(0)         0.000e+000
-   O2             0.000e+000  0.000e+000   -66.619   -66.618     0.001     (0)  
-   O[18O]         0.000e+000  0.000e+000   -69.018   -69.017     0.001     (0)  
-[13C](-4)    3.220e-020
-   [13C]H4        3.220e-020  3.225e-020   -19.492   -19.491     0.001     (0)  
-[13C](4)     6.520e-005
-   H[13C]O3-      5.259e-005  4.811e-005    -4.279    -4.318    -0.039     (0)  
-   [13C]O2        1.104e-005  1.106e-005    -4.957    -4.956     0.001     (0)  
-   CaH[13C]O3+    1.110e-006  1.019e-006    -5.954    -5.992    -0.037     (0)  
-   H[13C]O2[18O]-  1.049e-007  9.599e-008    -6.979    -7.018    -0.039     (0)  
-   H[13C][18O]O2-  1.049e-007  9.599e-008    -6.979    -7.018    -0.039     (0)  
-   H[13C]O[18O]O-  1.049e-007  9.599e-008    -6.979    -7.018    -0.039     (0)  
-   Ca[13C]O3      6.096e-008  6.106e-008    -7.215    -7.214     0.001     (0)  
-   [13C]O[18O]    4.590e-008  4.597e-008    -7.338    -7.338     0.001     (0)  
-   [13C]O3-2      3.127e-008  2.191e-008    -7.505    -7.659    -0.155     (0)  
-   CaH[13C]O[18O]O+  2.216e-009  2.032e-009    -8.655    -8.692    -0.037     (0)  
-   CaH[13C][18O]O2+  2.216e-009  2.032e-009    -8.655    -8.692    -0.037     (0)  
-   CaH[13C]O2[18O]+  2.216e-009  2.032e-009    -8.655    -8.692    -0.037     (0)  
-   Ca[13C]O2[18O]  3.649e-010  3.655e-010    -9.438    -9.437     0.001     (0)  
-   H[13C][18O]O[18O]-  2.093e-010  1.915e-010    -9.679    -9.718    -0.039     (0)  
-   H[13C][18O]2O-  2.093e-010  1.915e-010    -9.679    -9.718    -0.039     (0)  
-   H[13C]O[18O]2-  2.093e-010  1.915e-010    -9.679    -9.718    -0.039     (0)  
-   [13C]O2[18O]-2  1.872e-010  1.311e-010    -9.728    -9.882    -0.155     (0)  
-[14C](-4)    9.525e-033
-   [14C]H4        9.525e-033  9.540e-033   -32.021   -32.020     0.001     (0)  
-[14C](4)     1.943e-017
-   H[14C]O3-      1.569e-017  1.436e-017   -16.804   -16.843    -0.039     (0)  
-   [14C]O2        3.265e-018  3.271e-018   -17.486   -17.485     0.001     (0)  
-   CaH[14C]O3+    3.314e-019  3.040e-019   -18.480   -18.517    -0.037     (0)  
-   H[14C][18O]O2-  3.131e-020  2.864e-020   -19.504   -19.543    -0.039     (0)  
-   H[14C]O[18O]O-  3.131e-020  2.864e-020   -19.504   -19.543    -0.039     (0)  
-   H[14C]O2[18O]-  3.131e-020  2.864e-020   -19.504   -19.543    -0.039     (0)  
-   Ca[14C]O3      1.817e-020  1.820e-020   -19.741   -19.740     0.001     (0)  
-   [14C]O[18O]    1.358e-020  1.360e-020   -19.867   -19.866     0.001     (0)  
-   [14C]O3-2      9.319e-021  6.528e-021   -20.031   -20.185    -0.155     (0)  
-   CaH[14C]O2[18O]+  6.611e-022  6.065e-022   -21.180   -21.217    -0.037     (0)  
-   CaH[14C][18O]O2+  6.611e-022  6.065e-022   -21.180   -21.217    -0.037     (0)  
-   CaH[14C]O[18O]O+  6.611e-022  6.065e-022   -21.180   -21.217    -0.037     (0)  
-   Ca[14C]O2[18O]  1.087e-022  1.089e-022   -21.964   -21.963     0.001     (0)  
-   H[14C][18O]O[18O]-  6.247e-023  5.715e-023   -22.204   -22.243    -0.039     (0)  
-   H[14C]O[18O]2-  6.247e-023  5.715e-023   -22.204   -22.243    -0.039     (0)  
-   H[14C][18O]2O-  6.247e-023  5.715e-023   -22.204   -22.243    -0.039     (0)  
-   [14C]O2[18O]-2  5.578e-023  3.907e-023   -22.254   -22.408    -0.155     (0)  
-[18O](-2)    1.109e-001
-   H2[18O]        1.108e-001  1.991e-003    -0.955    -2.701    -1.746     (0)  
-   HCO2[18O]-     9.384e-006  8.585e-006    -5.028    -5.066    -0.039     (0)  
-   HC[18O]O2-     9.384e-006  8.585e-006    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-     9.384e-006  8.585e-006    -5.028    -5.066    -0.039     (0)  
-   CO[18O]        4.141e-006  4.148e-006    -5.383    -5.382     0.001     (0)  
-   CaHCO2[18O]+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-[18O](0)     0.000e+000
-   O[18O]         0.000e+000  0.000e+000   -69.018   -69.017     0.001     (0)  
-   [18O]2         0.000e+000  0.000e+000   -72.019   -72.018     0.001     (0)  
-
-------------------------------Saturation indices-------------------------------
-
-	Phase               SI   log IAP   log K(298 K,   1 atm)
-
-	[13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
-	[13C]H4(g)      -16.63    -19.49   -2.86  [13C]H4
-	[13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
-	[13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
-	[14C][18O]2(g)  -21.38    -22.89   -1.50  [14C][18O]2
-	[14C]H4(g)      -29.16    -32.02   -2.86  [14C]H4
-	[14C]O2(g)      -16.02    -17.49   -1.47  [14C]O2
-	[14C]O[18O](g)  -18.40    -20.19   -1.79  [14C]O[18O]
-	[18O]2(g)       -69.73    -72.02   -2.29  [18O]2
-	C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
-	Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
-	Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
-	Ca[13C]O3(s)     -1.96      6.24    8.20  Ca[13C]O3
-	Ca[13C]O[18O]2(s)  -6.86      0.84    7.69  Ca[13C]O[18O]2
-	Ca[14C][18O]3(s) -22.55    -14.39    8.15  Ca[14C][18O]3
-	Ca[14C]O2[18O](s) -16.69     -8.99    7.70  Ca[14C]O2[18O]
-	Ca[14C]O3(s)    -14.48     -6.29    8.19  Ca[14C]O3
-	Ca[14C]O[18O]2(s) -19.38    -11.69    7.69  Ca[14C]O[18O]2
-	CaC[18O]3(s)     -8.07      0.09    8.16  CaC[18O]3
-	CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
-	CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
-	Calcite          -0.01     -8.49   -8.48  CaCO3
-	CH4(g)          -14.68    -17.54   -2.86  CH4
-	CO2(g)           -1.53     -3.00   -1.47  CO2
-	CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-	H2(g)            -9.73    -12.88   -3.15  H2
-	H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
-	H2O(g)           -1.51     -0.00    1.51  H2O
-	O2(g)           -63.73    -66.62   -2.89  O2
-	O[18O](g)       -66.43    -69.32   -2.89  O[18O]
-
-
-------------------
-End of simulation.
-------------------
-
--------------------------------------
-Reading input data for simulation 78.
--------------------------------------
-
-	USE solution 1	
-	USE solid_solution 1	
-	USE reaction 1	
-	SAVE solution 1	        
-	END	
------------------------------------------
-Beginning of batch-reaction calculations.
------------------------------------------
-
-Reaction step 1.
-
-Using solution 1.	Solution after simulation 77.
-Using solid solution assemblage 1.	With [14C]
-Using reaction 1.	
-
-Reaction 1.	
-
-	 5.000e-004 moles of the following reaction have been added:
-
-	                 Relative
-	Reactant            moles
-
-	CaCO2[18O](s)        0.00608
-	CaCO[18O]2(s)        0.00001
-	CaC[18O]3(s)         0.00000
-	Ca[13C]O2[18O](s)      0.00007
-	Ca[13C]O3(s)         0.01101
-	Ca[13C]O[18O]2(s)      0.00000
-	Ca[13C][18O]3(s)      0.00000
-	Calcite              0.98283
-
-	                 Relative
-	Element             moles
-	C                    0.98893
-	Ca                   1.00000
-	O                    2.99384
-	[13C]                0.01108
-	[18O]                0.00618
-
-----------------------------------User print-----------------------------------
-
-Calcite added:   3.5500e-002 
-
---------------------------------Solid solutions--------------------------------
-
-
-Solid solution                Component        Moles  Delta moles   Mole fract
-
-Calcite                                    5.00e-004
-                                Calcite    4.91e-004    4.91e-004    9.83e-001
-                          CaCO2[18O](s)    3.03e-006    3.03e-006    6.05e-003
-                          CaCO[18O]2(s)    6.21e-009    6.21e-009    1.24e-005
-                           CaC[18O]3(s)    4.25e-012    4.25e-012    8.50e-009
-                           Ca[13C]O3(s)    5.51e-006    5.51e-006    1.10e-002
-                      Ca[13C]O2[18O](s)    3.39e-008    3.39e-008    6.78e-005
-                      Ca[13C]O[18O]2(s)    6.96e-011    6.96e-011    1.39e-007
-                       Ca[13C][18O]3(s)    4.76e-014    4.76e-014    9.52e-011
-                           Ca[14C]O3(s)    1.52e-018    1.52e-018    3.03e-015
-                      Ca[14C]O2[18O](s)    9.34e-021    9.34e-021    1.87e-017
-                      Ca[14C]O[18O]2(s)    1.92e-023    1.92e-023    3.83e-020
-                       Ca[14C][18O]3(s)    1.31e-026    1.21e-026    2.62e-023
-
---------------------------------Isotope Ratios---------------------------------
-
-            Isotope Ratio	       Ratio	    Input Units
-
-     R(18O)              	1.99520e-003	        -4.9864  permil    
-     R(13C)              	1.11641e-002	        -1.4435  permil    
-     R(14C)              	3.06443e-015	        0.26061  pmc       
-     R(18O) H2O(l)       	1.99520e-003	        -4.9879  permil    
-     R(18O) OH-          	1.92123e-003	        -41.875  permil    
-     R(18O) H3O+         	2.04133e-003	          18.02  permil    
-     R(13C) CO2(aq)      	1.10842e-002	        -8.5897  permil    
-     R(14C) CO2(aq)      	3.02069e-015	        0.25689  pmc       
-     R(18O) CO2(aq)      	2.07916e-003	         36.886  permil    
-     R(18O) HCO3-        	1.99520e-003	        -4.9879  permil    
-     R(13C) HCO3-        	1.11806e-002	       0.035447  permil    
-     R(14C) HCO3-        	3.07348e-015	        0.26138  pmc       
-     R(18O) CO3-2        	1.99520e-003	        -4.9879  permil    
-     R(13C) CO3-2        	1.11646e-002	        -1.3997  permil    
-     R(14C) CO3-2        	3.06466e-015	        0.26063  pmc       
-     R(13C) CH4(aq)      	1.10842e-002	        -8.5897  permil    
-     R(14C) CH4(aq)      	3.02069e-015	        0.25689  pmc       
-     R(18O) Calcite      	2.05264e-003	         23.659  permil    
-     R(13C) Calcite      	1.12027e-002	         2.0162  permil    
-     R(14C) Calcite      	3.08566e-015	        0.26241  pmc       
-
---------------------------------Isotope Alphas---------------------------------
-
-                                                              1000ln(Alpha)
-                                                         ----------------------
-     Isotope Ratio                   Solution alpha      Solution        25.0 C
-
-Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
-Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
-Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1  -4.3299e-012             0
-Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
-Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1  -1.6711e-009             0
-Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
-Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
-Alpha 13C CH4(aq)/CO2(aq)                         1   2.8866e-012             0
-Alpha 14C CH4(aq)/CO2(aq)                         1  -8.8818e-013             0
-Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
-Alpha 13C Calcite/CO2(aq)                    1.0107        10.641        10.641
-Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	C                5.840e-003  5.823e-003
-	Ca               2.451e-003  2.444e-003
-	[13C]            6.520e-005  6.501e-005
-	[14C]            1.790e-017  1.784e-017
-	[18O]            1.109e-001  1.106e-001
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   6.989      Charge balance
-                                       pe  =  -2.192      Adjusted to redox equilibrium
-                        Activity of water  =   0.998
-                           Ionic strength  =  7.138e-003
-                       Mass of water (kg)  =  9.971e-001
-                 Total alkalinity (eq/kg)  =  4.902e-003
-                       Total CO2 (mol/kg)  =  5.840e-003
-                      Temperature (deg C)  =  25.00
-                  Electrical balance (eq)  = -2.555e-015
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  26
-                                  Total H  = 1.110126e+002
-                                  Total O  = 5.540996e+001
-
-----------------------------Distribution of species----------------------------
-
-                                               Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
-
-   H3O+           1.111e-007  1.027e-007    -6.954    -6.989    -0.034     (0)  
-   OH-            1.063e-007  9.713e-008    -6.973    -7.013    -0.039     (0)  
-   H2O            5.556e+001  9.980e-001     1.745    -0.001     0.000     18.07
-C(-4)        1.049e-017
-   CH4            1.049e-017  1.050e-017   -16.979   -16.979     0.001     (0)  
-C(4)         5.840e-003
-   HCO3-          4.703e-003  4.303e-003    -2.328    -2.366    -0.039     (0)  
-   CO2            9.958e-004  9.974e-004    -3.002    -3.001     0.001     (0)  
-   CaHCO3+        9.932e-005  9.111e-005    -4.003    -4.040    -0.037     (0)  
-   HC[18O]O2-     9.384e-006  8.585e-006    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-     9.384e-006  8.585e-006    -5.028    -5.066    -0.039     (0)  
-   HCO2[18O]-     9.384e-006  8.585e-006    -5.028    -5.066    -0.039     (0)  
-   CaCO3          5.460e-006  5.469e-006    -5.263    -5.262     0.001     (0)  
-   CO[18O]        4.141e-006  4.148e-006    -5.383    -5.382     0.001     (0)  
-   CO3-2          2.801e-006  1.962e-006    -5.553    -5.707    -0.155     (0)  
-   CaHCO2[18O]+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaCO2[18O]     3.268e-008  3.274e-008    -7.486    -7.485     0.001     (0)  
-   HC[18O]O[18O]-  1.872e-008  1.713e-008    -7.728    -7.766    -0.039     (0)  
-   HCO[18O]2-     1.872e-008  1.713e-008    -7.728    -7.766    -0.039     (0)  
-   HC[18O]2O-     1.872e-008  1.713e-008    -7.728    -7.766    -0.039     (0)  
-   CO2[18O]-2     1.677e-008  1.175e-008    -7.776    -7.930    -0.155     (0)  
-Ca           2.451e-003
-   Ca+2           2.345e-003  1.659e-003    -2.630    -2.780    -0.150     (0)  
-   CaHCO3+        9.932e-005  9.111e-005    -4.003    -4.040    -0.037     (0)  
-   CaCO3          5.460e-006  5.469e-006    -5.263    -5.262     0.001     (0)  
-   CaH[13C]O3+    1.110e-006  1.019e-006    -5.954    -5.992    -0.037     (0)  
-   CaHCO2[18O]+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   Ca[13C]O3      6.096e-008  6.106e-008    -7.215    -7.214     0.001     (0)  
-   CaCO2[18O]     3.268e-008  3.274e-008    -7.486    -7.485     0.001     (0)  
-H(0)         3.613e-013
-   H2             1.807e-013  1.810e-013   -12.743   -12.742     0.001     (0)  
-O(0)         0.000e+000
-   O2             0.000e+000  0.000e+000   -66.898   -66.897     0.001     (0)  
-   O[18O]         0.000e+000  0.000e+000   -69.297   -69.296     0.001     (0)  
-[13C](-4)    1.162e-019
-   [13C]H4        1.162e-019  1.164e-019   -18.935   -18.934     0.001     (0)  
-[13C](4)     6.520e-005
-   H[13C]O3-      5.259e-005  4.811e-005    -4.279    -4.318    -0.039     (0)  
-   [13C]O2        1.104e-005  1.106e-005    -4.957    -4.956     0.001     (0)  
-   CaH[13C]O3+    1.110e-006  1.019e-006    -5.954    -5.992    -0.037     (0)  
-   H[13C][18O]O2-  1.049e-007  9.599e-008    -6.979    -7.018    -0.039     (0)  
-   H[13C]O[18O]O-  1.049e-007  9.599e-008    -6.979    -7.018    -0.039     (0)  
-   H[13C]O2[18O]-  1.049e-007  9.599e-008    -6.979    -7.018    -0.039     (0)  
-   Ca[13C]O3      6.096e-008  6.106e-008    -7.215    -7.214     0.001     (0)  
-   [13C]O[18O]    4.590e-008  4.597e-008    -7.338    -7.337     0.001     (0)  
-   [13C]O3-2      3.127e-008  2.191e-008    -7.505    -7.659    -0.155     (0)  
-   CaH[13C][18O]O2+  2.216e-009  2.032e-009    -8.655    -8.692    -0.037     (0)  
-   CaH[13C]O2[18O]+  2.216e-009  2.032e-009    -8.655    -8.692    -0.037     (0)  
-   CaH[13C]O[18O]O+  2.216e-009  2.032e-009    -8.655    -8.692    -0.037     (0)  
-   Ca[13C]O2[18O]  3.649e-010  3.655e-010    -9.438    -9.437     0.001     (0)  
-   H[13C][18O]O[18O]-  2.093e-010  1.915e-010    -9.679    -9.718    -0.039     (0)  
-   H[13C][18O]2O-  2.093e-010  1.915e-010    -9.679    -9.718    -0.039     (0)  
-   H[13C]O[18O]2-  2.093e-010  1.915e-010    -9.679    -9.718    -0.039     (0)  
-   [13C]O2[18O]-2  1.872e-010  1.311e-010    -9.728    -9.882    -0.155     (0)  
-[14C](-4)    3.167e-032
-   [14C]H4        3.167e-032  3.173e-032   -31.499   -31.499     0.001     (0)  
-[14C](4)     1.790e-017
-   H[14C]O3-      1.446e-017  1.323e-017   -16.840   -16.879    -0.039     (0)  
-   [14C]O2        3.008e-018  3.013e-018   -17.522   -17.521     0.001     (0)  
-   CaH[14C]O3+    3.053e-019  2.800e-019   -18.515   -18.553    -0.037     (0)  
-   H[14C][18O]O2-  2.884e-020  2.639e-020   -19.540   -19.579    -0.039     (0)  
-   H[14C]O[18O]O-  2.884e-020  2.639e-020   -19.540   -19.579    -0.039     (0)  
-   H[14C]O2[18O]-  2.884e-020  2.639e-020   -19.540   -19.579    -0.039     (0)  
-   Ca[14C]O3      1.673e-020  1.676e-020   -19.776   -19.776     0.001     (0)  
-   [14C]O[18O]    1.251e-020  1.253e-020   -19.903   -19.902     0.001     (0)  
-   [14C]O3-2      8.585e-021  6.014e-021   -20.066   -20.221    -0.155     (0)  
-   CaH[14C]O2[18O]+  6.091e-022  5.587e-022   -21.215   -21.253    -0.037     (0)  
-   CaH[14C][18O]O2+  6.091e-022  5.587e-022   -21.215   -21.253    -0.037     (0)  
-   CaH[14C]O[18O]O+  6.091e-022  5.587e-022   -21.215   -21.253    -0.037     (0)  
-   Ca[14C]O2[18O]  1.002e-022  1.003e-022   -21.999   -21.999     0.001     (0)  
-   H[14C]O[18O]2-  5.755e-023  5.265e-023   -22.240   -22.279    -0.039     (0)  
-   H[14C][18O]2O-  5.755e-023  5.265e-023   -22.240   -22.279    -0.039     (0)  
-   H[14C][18O]O[18O]-  5.755e-023  5.265e-023   -22.240   -22.279    -0.039     (0)  
-   [14C]O2[18O]-2  5.138e-023  3.600e-023   -22.289   -22.444    -0.155     (0)  
-[18O](-2)    1.109e-001
-   H2[18O]        1.108e-001  1.991e-003    -0.955    -2.701    -1.746     (0)  
-   HCO2[18O]-     9.384e-006  8.585e-006    -5.028    -5.066    -0.039     (0)  
-   HC[18O]O2-     9.384e-006  8.585e-006    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-     9.384e-006  8.585e-006    -5.028    -5.066    -0.039     (0)  
-   CO[18O]        4.141e-006  4.148e-006    -5.383    -5.382     0.001     (0)  
-   CaHCO2[18O]+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-[18O](0)     0.000e+000
-   O[18O]         0.000e+000  0.000e+000   -69.297   -69.296     0.001     (0)  
-   [18O]2         0.000e+000  0.000e+000   -72.298   -72.297     0.001     (0)  
-
-------------------------------Saturation indices-------------------------------
-
-	Phase               SI   log IAP   log K(298 K,   1 atm)
-
-	[13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
-	[13C]H4(g)      -16.07    -18.93   -2.86  [13C]H4
-	[13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
-	[13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
-	[14C][18O]2(g)  -21.42    -22.92   -1.50  [14C][18O]2
-	[14C]H4(g)      -28.64    -31.50   -2.86  [14C]H4
-	[14C]O2(g)      -16.05    -17.52   -1.47  [14C]O2
-	[14C]O[18O](g)  -18.43    -20.22   -1.79  [14C]O[18O]
-	[18O]2(g)       -70.01    -72.30   -2.29  [18O]2
-	C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
-	Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
-	Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
-	Ca[13C]O3(s)     -1.96      6.24    8.20  Ca[13C]O3
-	Ca[13C]O[18O]2(s)  -6.86      0.84    7.69  Ca[13C]O[18O]2
-	Ca[14C][18O]3(s) -22.58    -14.43    8.15  Ca[14C][18O]3
-	Ca[14C]O2[18O](s) -16.73     -9.03    7.70  Ca[14C]O2[18O]
-	Ca[14C]O3(s)    -14.52     -6.33    8.19  Ca[14C]O3
-	Ca[14C]O[18O]2(s) -19.42    -11.73    7.69  Ca[14C]O[18O]2
-	CaC[18O]3(s)     -8.07      0.09    8.16  CaC[18O]3
-	CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
-	CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
-	Calcite          -0.01     -8.49   -8.48  CaCO3
-	CH4(g)          -14.12    -16.98   -2.86  CH4
-	CO2(g)           -1.53     -3.00   -1.47  CO2
-	CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-	H2(g)            -9.59    -12.74   -3.15  H2
-	H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
-	H2O(g)           -1.51     -0.00    1.51  H2O
-	O2(g)           -64.00    -66.90   -2.89  O2
-	O[18O](g)       -66.70    -69.60   -2.89  O[18O]
-
-
-------------------
-End of simulation.
-------------------
-
--------------------------------------
-Reading input data for simulation 79.
--------------------------------------
-
-	USE solution 1	
-	USE solid_solution 1	
-	USE reaction 1	
-	SAVE solution 1	        
-	END	
------------------------------------------
-Beginning of batch-reaction calculations.
------------------------------------------
-
-Reaction step 1.
-
-Using solution 1.	Solution after simulation 78.
-Using solid solution assemblage 1.	With [14C]
-Using reaction 1.	
-
-Reaction 1.	
-
-	 5.000e-004 moles of the following reaction have been added:
-
-	                 Relative
-	Reactant            moles
-
-	CaCO2[18O](s)        0.00608
-	CaCO[18O]2(s)        0.00001
-	CaC[18O]3(s)         0.00000
-	Ca[13C]O2[18O](s)      0.00007
-	Ca[13C]O3(s)         0.01101
-	Ca[13C]O[18O]2(s)      0.00000
-	Ca[13C][18O]3(s)      0.00000
-	Calcite              0.98283
-
-	                 Relative
-	Element             moles
-	C                    0.98893
-	Ca                   1.00000
-	O                    2.99384
-	[13C]                0.01108
-	[18O]                0.00618
-
-----------------------------------User print-----------------------------------
-
-Calcite added:   3.6000e-002 
-
---------------------------------Solid solutions--------------------------------
-
-
-Solid solution                Component        Moles  Delta moles   Mole fract
-
-Calcite                                    5.00e-004
-                                Calcite    4.91e-004    4.91e-004    9.83e-001
-                          CaCO2[18O](s)    3.03e-006    3.03e-006    6.05e-003
-                          CaCO[18O]2(s)    6.21e-009    6.21e-009    1.24e-005
-                           CaC[18O]3(s)    4.25e-012    4.25e-012    8.50e-009
-                           Ca[13C]O3(s)    5.51e-006    5.51e-006    1.10e-002
-                      Ca[13C]O2[18O](s)    3.39e-008    3.39e-008    6.78e-005
-                      Ca[13C]O[18O]2(s)    6.96e-011    6.96e-011    1.39e-007
-                       Ca[13C][18O]3(s)    4.76e-014    4.76e-014    9.52e-011
-                           Ca[14C]O3(s)    1.40e-018    1.40e-018    2.79e-015
-                      Ca[14C]O2[18O](s)    8.60e-021    8.60e-021    1.72e-017
-                      Ca[14C]O[18O]2(s)    1.77e-023    1.77e-023    3.53e-020
-                       Ca[14C][18O]3(s)    1.21e-026    1.11e-026    2.42e-023
-
---------------------------------Isotope Ratios---------------------------------
-
-            Isotope Ratio	       Ratio	    Input Units
-
-     R(18O)              	1.99520e-003	        -4.9862  permil    
-     R(13C)              	1.11641e-002	        -1.4391  permil    
-     R(14C)              	2.82303e-015	        0.24008  pmc       
-     R(18O) H2O(l)       	1.99520e-003	        -4.9878  permil    
-     R(18O) OH-          	1.92123e-003	        -41.875  permil    
-     R(18O) H3O+         	2.04133e-003	          18.02  permil    
-     R(13C) CO2(aq)      	1.10842e-002	        -8.5854  permil    
-     R(14C) CO2(aq)      	2.78274e-015	        0.23665  pmc       
-     R(18O) CO2(aq)      	2.07916e-003	         36.886  permil    
-     R(18O) HCO3-        	1.99520e-003	        -4.9878  permil    
-     R(13C) HCO3-        	1.11806e-002	       0.039814  permil    
-     R(14C) HCO3-        	2.83137e-015	        0.24079  pmc       
-     R(18O) CO3-2        	1.99520e-003	        -4.9878  permil    
-     R(13C) CO3-2        	1.11646e-002	        -1.3953  permil    
-     R(14C) CO3-2        	2.82325e-015	         0.2401  pmc       
-     R(13C) CH4(aq)      	1.10842e-002	        -8.5854  permil    
-     R(14C) CH4(aq)      	2.78274e-015	        0.23665  pmc       
-     R(18O) Calcite      	2.05264e-003	         23.659  permil    
-     R(13C) Calcite      	1.12028e-002	         2.0205  permil    
-     R(14C) Calcite      	2.84260e-015	        0.24174  pmc       
-
---------------------------------Isotope Alphas---------------------------------
-
-                                                              1000ln(Alpha)
-                                                         ----------------------
-     Isotope Ratio                   Solution alpha      Solution        25.0 C
-
-Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
-Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
-Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1  -3.6637e-012             0
-Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
-Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1  -1.7358e-009             0
-Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
-Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
-Alpha 13C CH4(aq)/CO2(aq)                         1  -6.4393e-012             0
-Alpha 14C CH4(aq)/CO2(aq)                         1  -8.3267e-012             0
-Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
-Alpha 13C Calcite/CO2(aq)                    1.0107        10.641        10.641
-Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	C                5.840e-003  5.823e-003
-	Ca               2.451e-003  2.444e-003
-	[13C]            6.520e-005  6.501e-005
-	[14C]            1.649e-017  1.644e-017
-	[18O]            1.109e-001  1.106e-001
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   6.989      Charge balance
-                                       pe  =  -2.210      Adjusted to redox equilibrium
-                        Activity of water  =   0.998
-                           Ionic strength  =  7.138e-003
-                       Mass of water (kg)  =  9.971e-001
-                 Total alkalinity (eq/kg)  =  4.902e-003
-                       Total CO2 (mol/kg)  =  5.840e-003
-                      Temperature (deg C)  =  25.00
-                  Electrical balance (eq)  = -2.563e-015
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  25
-                                  Total H  = 1.110126e+002
-                                  Total O  = 5.540996e+001
-
-----------------------------Distribution of species----------------------------
-
-                                               Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
-
-   H3O+           1.111e-007  1.027e-007    -6.954    -6.989    -0.034     (0)  
-   OH-            1.063e-007  9.713e-008    -6.973    -7.013    -0.039     (0)  
-   H2O            5.556e+001  9.980e-001     1.745    -0.001     0.000     18.07
-C(-4)        1.462e-017
-   CH4            1.462e-017  1.465e-017   -16.835   -16.834     0.001     (0)  
-C(4)         5.840e-003
-   HCO3-          4.703e-003  4.303e-003    -2.328    -2.366    -0.039     (0)  
-   CO2            9.958e-004  9.974e-004    -3.002    -3.001     0.001     (0)  
-   CaHCO3+        9.932e-005  9.111e-005    -4.003    -4.040    -0.037     (0)  
-   HCO[18O]O-     9.384e-006  8.585e-006    -5.028    -5.066    -0.039     (0)  
-   HCO2[18O]-     9.384e-006  8.585e-006    -5.028    -5.066    -0.039     (0)  
-   HC[18O]O2-     9.384e-006  8.585e-006    -5.028    -5.066    -0.039     (0)  
-   CaCO3          5.460e-006  5.469e-006    -5.263    -5.262     0.001     (0)  
-   CO[18O]        4.141e-006  4.148e-006    -5.383    -5.382     0.001     (0)  
-   CO3-2          2.801e-006  1.962e-006    -5.553    -5.707    -0.155     (0)  
-   CaHCO2[18O]+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaCO2[18O]     3.268e-008  3.274e-008    -7.486    -7.485     0.001     (0)  
-   HC[18O]O[18O]-  1.872e-008  1.713e-008    -7.728    -7.766    -0.039     (0)  
-   HCO[18O]2-     1.872e-008  1.713e-008    -7.728    -7.766    -0.039     (0)  
-   HC[18O]2O-     1.872e-008  1.713e-008    -7.728    -7.766    -0.039     (0)  
-   CO2[18O]-2     1.677e-008  1.175e-008    -7.776    -7.930    -0.155     (0)  
-Ca           2.451e-003
-   Ca+2           2.345e-003  1.659e-003    -2.630    -2.780    -0.150     (0)  
-   CaHCO3+        9.932e-005  9.111e-005    -4.003    -4.040    -0.037     (0)  
-   CaCO3          5.460e-006  5.469e-006    -5.263    -5.262     0.001     (0)  
-   CaH[13C]O3+    1.110e-006  1.019e-006    -5.954    -5.992    -0.037     (0)  
-   CaHCO2[18O]+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   Ca[13C]O3      6.096e-008  6.106e-008    -7.215    -7.214     0.001     (0)  
-   CaCO2[18O]     3.268e-008  3.274e-008    -7.486    -7.485     0.001     (0)  
-H(0)         3.927e-013
-   H2             1.963e-013  1.967e-013   -12.707   -12.706     0.001     (0)  
-O(0)         0.000e+000
-   O2             0.000e+000  0.000e+000   -66.970   -66.969     0.001     (0)  
-   O[18O]         0.000e+000  0.000e+000   -69.369   -69.368     0.001     (0)  
-[13C](-4)    1.621e-019
-   [13C]H4        1.621e-019  1.624e-019   -18.790   -18.790     0.001     (0)  
-[13C](4)     6.520e-005
-   H[13C]O3-      5.259e-005  4.811e-005    -4.279    -4.318    -0.039     (0)  
-   [13C]O2        1.104e-005  1.106e-005    -4.957    -4.956     0.001     (0)  
-   CaH[13C]O3+    1.110e-006  1.019e-006    -5.954    -5.992    -0.037     (0)  
-   H[13C]O[18O]O-  1.049e-007  9.599e-008    -6.979    -7.018    -0.039     (0)  
-   H[13C]O2[18O]-  1.049e-007  9.599e-008    -6.979    -7.018    -0.039     (0)  
-   H[13C][18O]O2-  1.049e-007  9.599e-008    -6.979    -7.018    -0.039     (0)  
-   Ca[13C]O3      6.096e-008  6.106e-008    -7.215    -7.214     0.001     (0)  
-   [13C]O[18O]    4.590e-008  4.597e-008    -7.338    -7.337     0.001     (0)  
-   [13C]O3-2      3.127e-008  2.191e-008    -7.505    -7.659    -0.155     (0)  
-   CaH[13C]O2[18O]+  2.216e-009  2.032e-009    -8.655    -8.692    -0.037     (0)  
-   CaH[13C]O[18O]O+  2.216e-009  2.032e-009    -8.655    -8.692    -0.037     (0)  
-   CaH[13C][18O]O2+  2.216e-009  2.032e-009    -8.655    -8.692    -0.037     (0)  
-   Ca[13C]O2[18O]  3.649e-010  3.655e-010    -9.438    -9.437     0.001     (0)  
-   H[13C][18O]O[18O]-  2.093e-010  1.915e-010    -9.679    -9.718    -0.039     (0)  
-   H[13C][18O]2O-  2.093e-010  1.915e-010    -9.679    -9.718    -0.039     (0)  
-   H[13C]O[18O]2-  2.093e-010  1.915e-010    -9.679    -9.718    -0.039     (0)  
-   [13C]O2[18O]-2  1.872e-010  1.311e-010    -9.728    -9.882    -0.155     (0)  
-[14C](-4)    4.069e-032
-   [14C]H4        4.069e-032  4.076e-032   -31.390   -31.390     0.001     (0)  
-[14C](4)     1.649e-017
-   H[14C]O3-      1.332e-017  1.218e-017   -16.876   -16.914    -0.039     (0)  
-   [14C]O2        2.771e-018  2.776e-018   -17.557   -17.557     0.001     (0)  
-   CaH[14C]O3+    2.812e-019  2.580e-019   -18.551   -18.588    -0.037     (0)  
-   H[14C][18O]O2-  2.657e-020  2.431e-020   -19.576   -19.614    -0.039     (0)  
-   H[14C]O[18O]O-  2.657e-020  2.431e-020   -19.576   -19.614    -0.039     (0)  
-   H[14C]O2[18O]-  2.657e-020  2.431e-020   -19.576   -19.614    -0.039     (0)  
-   Ca[14C]O3      1.542e-020  1.544e-020   -19.812   -19.811     0.001     (0)  
-   [14C]O[18O]    1.152e-020  1.154e-020   -19.938   -19.938     0.001     (0)  
-   [14C]O3-2      7.908e-021  5.540e-021   -20.102   -20.256    -0.155     (0)  
-   CaH[14C]O2[18O]+  5.611e-022  5.147e-022   -21.251   -21.288    -0.037     (0)  
-   CaH[14C][18O]O2+  5.611e-022  5.147e-022   -21.251   -21.288    -0.037     (0)  
-   CaH[14C]O[18O]O+  5.611e-022  5.147e-022   -21.251   -21.288    -0.037     (0)  
-   Ca[14C]O2[18O]  9.228e-023  9.243e-023   -22.035   -22.034     0.001     (0)  
-   H[14C][18O]2O-  5.301e-023  4.850e-023   -22.276   -22.314    -0.039     (0)  
-   H[14C][18O]O[18O]-  5.301e-023  4.850e-023   -22.276   -22.314    -0.039     (0)  
-   H[14C]O[18O]2-  5.301e-023  4.850e-023   -22.276   -22.314    -0.039     (0)  
-   [14C]O2[18O]-2  4.734e-023  3.316e-023   -22.325   -22.479    -0.155     (0)  
-[18O](-2)    1.109e-001
-   H2[18O]        1.108e-001  1.991e-003    -0.955    -2.701    -1.746     (0)  
-   HCO2[18O]-     9.384e-006  8.585e-006    -5.028    -5.066    -0.039     (0)  
-   HC[18O]O2-     9.384e-006  8.585e-006    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-     9.384e-006  8.585e-006    -5.028    -5.066    -0.039     (0)  
-   CO[18O]        4.141e-006  4.148e-006    -5.383    -5.382     0.001     (0)  
-   CaHCO2[18O]+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-[18O](0)     0.000e+000
-   O[18O]         0.000e+000  0.000e+000   -69.369   -69.368     0.001     (0)  
-   [18O]2         0.000e+000  0.000e+000   -72.370   -72.369     0.001     (0)  
-
-------------------------------Saturation indices-------------------------------
-
-	Phase               SI   log IAP   log K(298 K,   1 atm)
-
-	[13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
-	[13C]H4(g)      -15.93    -18.79   -2.86  [13C]H4
-	[13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
-	[13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
-	[14C][18O]2(g)  -21.45    -22.96   -1.50  [14C][18O]2
-	[14C]H4(g)      -28.53    -31.39   -2.86  [14C]H4
-	[14C]O2(g)      -16.09    -17.56   -1.47  [14C]O2
-	[14C]O[18O](g)  -18.47    -20.26   -1.79  [14C]O[18O]
-	[18O]2(g)       -70.08    -72.37   -2.29  [18O]2
-	C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
-	Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
-	Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
-	Ca[13C]O3(s)     -1.96      6.24    8.20  Ca[13C]O3
-	Ca[13C]O[18O]2(s)  -6.86      0.84    7.69  Ca[13C]O[18O]2
-	Ca[14C][18O]3(s) -22.62    -14.46    8.15  Ca[14C][18O]3
-	Ca[14C]O2[18O](s) -16.76     -9.06    7.70  Ca[14C]O2[18O]
-	Ca[14C]O3(s)    -14.55     -6.36    8.19  Ca[14C]O3
-	Ca[14C]O[18O]2(s) -19.45    -11.76    7.69  Ca[14C]O[18O]2
-	CaC[18O]3(s)     -8.07      0.09    8.16  CaC[18O]3
-	CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
-	CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
-	Calcite          -0.01     -8.49   -8.48  CaCO3
-	CH4(g)          -13.97    -16.83   -2.86  CH4
-	CO2(g)           -1.53     -3.00   -1.47  CO2
-	CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-	H2(g)            -9.56    -12.71   -3.15  H2
-	H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
-	H2O(g)           -1.51     -0.00    1.51  H2O
-	O2(g)           -64.08    -66.97   -2.89  O2
-	O[18O](g)       -66.78    -69.67   -2.89  O[18O]
-
-
-------------------
-End of simulation.
-------------------
-
--------------------------------------
-Reading input data for simulation 80.
--------------------------------------
-
-	USE solution 1	
-	USE solid_solution 1	
-	USE reaction 1	
-	SAVE solution 1	        
-	END	
------------------------------------------
-Beginning of batch-reaction calculations.
------------------------------------------
-
-Reaction step 1.
-
-Using solution 1.	Solution after simulation 79.
-Using solid solution assemblage 1.	With [14C]
-Using reaction 1.	
-
-Reaction 1.	
-
-	 5.000e-004 moles of the following reaction have been added:
-
-	                 Relative
-	Reactant            moles
-
-	CaCO2[18O](s)        0.00608
-	CaCO[18O]2(s)        0.00001
-	CaC[18O]3(s)         0.00000
-	Ca[13C]O2[18O](s)      0.00007
-	Ca[13C]O3(s)         0.01101
-	Ca[13C]O[18O]2(s)      0.00000
-	Ca[13C][18O]3(s)      0.00000
-	Calcite              0.98283
-
-	                 Relative
-	Element             moles
-	C                    0.98893
-	Ca                   1.00000
-	O                    2.99384
-	[13C]                0.01108
-	[18O]                0.00618
-
-----------------------------------User print-----------------------------------
-
-Calcite added:   3.6500e-002 
-
---------------------------------Solid solutions--------------------------------
-
-
-Solid solution                Component        Moles  Delta moles   Mole fract
-
-Calcite                                    5.00e-004
-                                Calcite    4.91e-004    4.91e-004    9.83e-001
-                          CaCO2[18O](s)    3.03e-006    3.03e-006    6.05e-003
-                          CaCO[18O]2(s)    6.21e-009    6.21e-009    1.24e-005
-                           CaC[18O]3(s)    4.25e-012    4.25e-012    8.50e-009
-                           Ca[13C]O3(s)    5.51e-006    5.51e-006    1.10e-002
-                      Ca[13C]O2[18O](s)    3.39e-008    3.39e-008    6.78e-005
-                      Ca[13C]O[18O]2(s)    6.96e-011    6.96e-011    1.39e-007
-                       Ca[13C][18O]3(s)    4.76e-014    4.76e-014    9.52e-011
-                           Ca[14C]O3(s)    1.29e-018    1.29e-018    2.57e-015
-                      Ca[14C]O2[18O](s)    7.92e-021    7.92e-021    1.58e-017
-                      Ca[14C]O[18O]2(s)    1.63e-023    1.63e-023    3.25e-020
-                       Ca[14C][18O]3(s)    1.11e-026    1.01e-026    2.23e-023
-
---------------------------------Isotope Ratios---------------------------------
-
-            Isotope Ratio	       Ratio	    Input Units
-
-     R(18O)              	1.99520e-003	        -4.9861  permil    
-     R(13C)              	1.11642e-002	        -1.4351  permil    
-     R(14C)              	2.60066e-015	        0.22117  pmc       
-     R(18O) H2O(l)       	1.99520e-003	        -4.9876  permil    
-     R(18O) OH-          	1.92123e-003	        -41.875  permil    
-     R(18O) H3O+         	2.04133e-003	          18.02  permil    
-     R(13C) CO2(aq)      	1.10843e-002	        -8.5814  permil    
-     R(14C) CO2(aq)      	2.56354e-015	        0.21801  pmc       
-     R(18O) CO2(aq)      	2.07916e-003	         36.887  permil    
-     R(18O) HCO3-        	1.99520e-003	        -4.9876  permil    
-     R(13C) HCO3-        	1.11807e-002	       0.043839  permil    
-     R(14C) HCO3-        	2.60834e-015	        0.22182  pmc       
-     R(18O) CO3-2        	1.99520e-003	        -4.9876  permil    
-     R(13C) CO3-2        	1.11646e-002	        -1.3913  permil    
-     R(14C) CO3-2        	2.60086e-015	        0.22118  pmc       
-     R(13C) CH4(aq)      	1.10843e-002	        -8.5814  permil    
-     R(14C) CH4(aq)      	2.56354e-015	        0.21801  pmc       
-     R(18O) Calcite      	2.05264e-003	         23.659  permil    
-     R(13C) Calcite      	1.12028e-002	         2.0246  permil    
-     R(14C) Calcite      	2.61868e-015	         0.2227  pmc       
-
---------------------------------Isotope Alphas---------------------------------
-
-                                                              1000ln(Alpha)
-                                                         ----------------------
-     Isotope Ratio                   Solution alpha      Solution        25.0 C
-
-Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
-Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
-Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1  -4.5519e-012             0
-Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
-Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1   -1.537e-009             0
-Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
-Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
-Alpha 13C CH4(aq)/CO2(aq)                         1   7.7716e-012             0
-Alpha 14C CH4(aq)/CO2(aq)                         1   1.7764e-012             0
-Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
-Alpha 13C Calcite/CO2(aq)                    1.0107        10.641        10.641
-Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	C                5.840e-003  5.823e-003
-	Ca               2.451e-003  2.444e-003
-	[13C]            6.520e-005  6.501e-005
-	[14C]            1.519e-017  1.514e-017
-	[18O]            1.109e-001  1.106e-001
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   6.989      Charge balance
-                                       pe  =  -2.209      Adjusted to redox equilibrium
-                        Activity of water  =   0.998
-                           Ionic strength  =  7.138e-003
-                       Mass of water (kg)  =  9.971e-001
-                 Total alkalinity (eq/kg)  =  4.902e-003
-                       Total CO2 (mol/kg)  =  5.840e-003
-                      Temperature (deg C)  =  25.00
-                  Electrical balance (eq)  = -2.559e-015
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  32
-                                  Total H  = 1.110126e+002
-                                  Total O  = 5.540996e+001
-
-----------------------------Distribution of species----------------------------
-
-                                               Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
-
-   H3O+           1.111e-007  1.027e-007    -6.954    -6.989    -0.034     (0)  
-   OH-            1.063e-007  9.713e-008    -6.973    -7.013    -0.039     (0)  
-   H2O            5.556e+001  9.980e-001     1.745    -0.001     0.000     18.07
-C(-4)        1.442e-017
-   CH4            1.442e-017  1.444e-017   -16.841   -16.840     0.001     (0)  
-C(4)         5.840e-003
-   HCO3-          4.703e-003  4.303e-003    -2.328    -2.366    -0.039     (0)  
-   CO2            9.958e-004  9.974e-004    -3.002    -3.001     0.001     (0)  
-   CaHCO3+        9.932e-005  9.111e-005    -4.003    -4.040    -0.037     (0)  
-   HCO2[18O]-     9.384e-006  8.585e-006    -5.028    -5.066    -0.039     (0)  
-   HC[18O]O2-     9.384e-006  8.585e-006    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-     9.384e-006  8.585e-006    -5.028    -5.066    -0.039     (0)  
-   CaCO3          5.460e-006  5.469e-006    -5.263    -5.262     0.001     (0)  
-   CO[18O]        4.141e-006  4.148e-006    -5.383    -5.382     0.001     (0)  
-   CO3-2          2.801e-006  1.962e-006    -5.553    -5.707    -0.155     (0)  
-   CaHCO2[18O]+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaCO2[18O]     3.268e-008  3.274e-008    -7.486    -7.485     0.001     (0)  
-   HC[18O]O[18O]-  1.872e-008  1.713e-008    -7.728    -7.766    -0.039     (0)  
-   HCO[18O]2-     1.872e-008  1.713e-008    -7.728    -7.766    -0.039     (0)  
-   HC[18O]2O-     1.872e-008  1.713e-008    -7.728    -7.766    -0.039     (0)  
-   CO2[18O]-2     1.677e-008  1.175e-008    -7.776    -7.930    -0.155     (0)  
-Ca           2.451e-003
-   Ca+2           2.345e-003  1.659e-003    -2.630    -2.780    -0.150     (0)  
-   CaHCO3+        9.932e-005  9.111e-005    -4.003    -4.040    -0.037     (0)  
-   CaCO3          5.460e-006  5.469e-006    -5.263    -5.262     0.001     (0)  
-   CaH[13C]O3+    1.110e-006  1.019e-006    -5.954    -5.992    -0.037     (0)  
-   CaHCO2[18O]+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   Ca[13C]O3      6.096e-008  6.106e-008    -7.215    -7.214     0.001     (0)  
-   CaCO2[18O]     3.268e-008  3.274e-008    -7.486    -7.485     0.001     (0)  
-H(0)         3.913e-013
-   H2             1.956e-013  1.960e-013   -12.709   -12.708     0.001     (0)  
-O(0)         0.000e+000
-   O2             0.000e+000  0.000e+000   -66.967   -66.966     0.001     (0)  
-   O[18O]         0.000e+000  0.000e+000   -69.366   -69.365     0.001     (0)  
-[13C](-4)    1.598e-019
-   [13C]H4        1.598e-019  1.600e-019   -18.796   -18.796     0.001     (0)  
-[13C](4)     6.520e-005
-   H[13C]O3-      5.259e-005  4.811e-005    -4.279    -4.318    -0.039     (0)  
-   [13C]O2        1.104e-005  1.106e-005    -4.957    -4.956     0.001     (0)  
-   CaH[13C]O3+    1.110e-006  1.019e-006    -5.954    -5.992    -0.037     (0)  
-   H[13C]O2[18O]-  1.049e-007  9.599e-008    -6.979    -7.018    -0.039     (0)  
-   H[13C][18O]O2-  1.049e-007  9.599e-008    -6.979    -7.018    -0.039     (0)  
-   H[13C]O[18O]O-  1.049e-007  9.599e-008    -6.979    -7.018    -0.039     (0)  
-   Ca[13C]O3      6.096e-008  6.106e-008    -7.215    -7.214     0.001     (0)  
-   [13C]O[18O]    4.590e-008  4.597e-008    -7.338    -7.337     0.001     (0)  
-   [13C]O3-2      3.127e-008  2.191e-008    -7.505    -7.659    -0.155     (0)  
-   CaH[13C]O[18O]O+  2.216e-009  2.032e-009    -8.655    -8.692    -0.037     (0)  
-   CaH[13C][18O]O2+  2.216e-009  2.032e-009    -8.655    -8.692    -0.037     (0)  
-   CaH[13C]O2[18O]+  2.216e-009  2.032e-009    -8.655    -8.692    -0.037     (0)  
-   Ca[13C]O2[18O]  3.649e-010  3.655e-010    -9.438    -9.437     0.001     (0)  
-   H[13C][18O]O[18O]-  2.093e-010  1.915e-010    -9.679    -9.718    -0.039     (0)  
-   H[13C][18O]2O-  2.093e-010  1.915e-010    -9.679    -9.718    -0.039     (0)  
-   H[13C]O[18O]2-  2.093e-010  1.915e-010    -9.679    -9.718    -0.039     (0)  
-   [13C]O2[18O]-2  1.872e-010  1.311e-010    -9.728    -9.882    -0.155     (0)  
-[14C](-4)    3.695e-032
-   [14C]H4        3.695e-032  3.702e-032   -31.432   -31.432     0.001     (0)  
-[14C](4)     1.519e-017
-   H[14C]O3-      1.227e-017  1.122e-017   -16.911   -16.950    -0.039     (0)  
-   [14C]O2        2.553e-018  2.557e-018   -17.593   -17.592     0.001     (0)  
-   CaH[14C]O3+    2.591e-019  2.376e-019   -18.587   -18.624    -0.037     (0)  
-   H[14C][18O]O2-  2.448e-020  2.239e-020   -19.611   -19.650    -0.039     (0)  
-   H[14C]O[18O]O-  2.448e-020  2.239e-020   -19.611   -19.650    -0.039     (0)  
-   H[14C]O2[18O]-  2.448e-020  2.239e-020   -19.611   -19.650    -0.039     (0)  
-   Ca[14C]O3      1.420e-020  1.423e-020   -19.848   -19.847     0.001     (0)  
-   [14C]O[18O]    1.062e-020  1.063e-020   -19.974   -19.973     0.001     (0)  
-   [14C]O3-2      7.285e-021  5.104e-021   -20.138   -20.292    -0.155     (0)  
-   CaH[14C]O2[18O]+  5.169e-022  4.742e-022   -21.287   -21.324    -0.037     (0)  
-   CaH[14C][18O]O2+  5.169e-022  4.742e-022   -21.287   -21.324    -0.037     (0)  
-   CaH[14C]O[18O]O+  5.169e-022  4.742e-022   -21.287   -21.324    -0.037     (0)  
-   Ca[14C]O2[18O]  8.501e-023  8.515e-023   -22.071   -22.070     0.001     (0)  
-   H[14C][18O]O[18O]-  4.884e-023  4.468e-023   -22.311   -22.350    -0.039     (0)  
-   H[14C]O[18O]2-  4.884e-023  4.468e-023   -22.311   -22.350    -0.039     (0)  
-   H[14C][18O]2O-  4.884e-023  4.468e-023   -22.311   -22.350    -0.039     (0)  
-   [14C]O2[18O]-2  4.361e-023  3.055e-023   -22.360   -22.515    -0.155     (0)  
-[18O](-2)    1.109e-001
-   H2[18O]        1.108e-001  1.991e-003    -0.955    -2.701    -1.746     (0)  
-   HCO2[18O]-     9.384e-006  8.585e-006    -5.028    -5.066    -0.039     (0)  
-   HC[18O]O2-     9.384e-006  8.585e-006    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-     9.384e-006  8.585e-006    -5.028    -5.066    -0.039     (0)  
-   CO[18O]        4.141e-006  4.148e-006    -5.383    -5.382     0.001     (0)  
-   CaHCO2[18O]+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-[18O](0)     0.000e+000
-   O[18O]         0.000e+000  0.000e+000   -69.366   -69.365     0.001     (0)  
-   [18O]2         0.000e+000  0.000e+000   -72.367   -72.366     0.001     (0)  
-
-------------------------------Saturation indices-------------------------------
-
-	Phase               SI   log IAP   log K(298 K,   1 atm)
-
-	[13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
-	[13C]H4(g)      -15.94    -18.80   -2.86  [13C]H4
-	[13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
-	[13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
-	[14C][18O]2(g)  -21.49    -22.99   -1.50  [14C][18O]2
-	[14C]H4(g)      -28.57    -31.43   -2.86  [14C]H4
-	[14C]O2(g)      -16.12    -17.59   -1.47  [14C]O2
-	[14C]O[18O](g)  -18.51    -20.29   -1.79  [14C]O[18O]
-	[18O]2(g)       -70.08    -72.37   -2.29  [18O]2
-	C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
-	Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
-	Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
-	Ca[13C]O3(s)     -1.96      6.24    8.20  Ca[13C]O3
-	Ca[13C]O[18O]2(s)  -6.86      0.84    7.69  Ca[13C]O[18O]2
-	Ca[14C][18O]3(s) -22.65    -14.50    8.15  Ca[14C][18O]3
-	Ca[14C]O2[18O](s) -16.80     -9.10    7.70  Ca[14C]O2[18O]
-	Ca[14C]O3(s)    -14.59     -6.40    8.19  Ca[14C]O3
-	Ca[14C]O[18O]2(s) -19.49    -11.80    7.69  Ca[14C]O[18O]2
-	CaC[18O]3(s)     -8.07      0.09    8.16  CaC[18O]3
-	CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
-	CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
-	Calcite          -0.01     -8.49   -8.48  CaCO3
-	CH4(g)          -13.98    -16.84   -2.86  CH4
-	CO2(g)           -1.53     -3.00   -1.47  CO2
-	CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-	H2(g)            -9.56    -12.71   -3.15  H2
-	H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
-	H2O(g)           -1.51     -0.00    1.51  H2O
-	O2(g)           -64.07    -66.97   -2.89  O2
-	O[18O](g)       -66.77    -69.67   -2.89  O[18O]
-
-
-------------------
-End of simulation.
-------------------
-
--------------------------------------
-Reading input data for simulation 81.
--------------------------------------
-
-	USE solution 1	
-	USE solid_solution 1	
-	USE reaction 1	
-	SAVE solution 1	        
-	END	
------------------------------------------
-Beginning of batch-reaction calculations.
------------------------------------------
-
-Reaction step 1.
-
-Using solution 1.	Solution after simulation 80.
-Using solid solution assemblage 1.	With [14C]
-Using reaction 1.	
-
-Reaction 1.	
-
-	 5.000e-004 moles of the following reaction have been added:
-
-	                 Relative
-	Reactant            moles
-
-	CaCO2[18O](s)        0.00608
-	CaCO[18O]2(s)        0.00001
-	CaC[18O]3(s)         0.00000
-	Ca[13C]O2[18O](s)      0.00007
-	Ca[13C]O3(s)         0.01101
-	Ca[13C]O[18O]2(s)      0.00000
-	Ca[13C][18O]3(s)      0.00000
-	Calcite              0.98283
-
-	                 Relative
-	Element             moles
-	C                    0.98893
-	Ca                   1.00000
-	O                    2.99384
-	[13C]                0.01108
-	[18O]                0.00618
-
-----------------------------------User print-----------------------------------
-
-Calcite added:   3.7000e-002 
-
---------------------------------Solid solutions--------------------------------
-
-
-Solid solution                Component        Moles  Delta moles   Mole fract
-
-Calcite                                    5.00e-004
-                                Calcite    4.91e-004    4.91e-004    9.83e-001
-                          CaCO2[18O](s)    3.03e-006    3.03e-006    6.05e-003
-                          CaCO[18O]2(s)    6.21e-009    6.21e-009    1.24e-005
-                           CaC[18O]3(s)    4.25e-012    4.25e-012    8.50e-009
-                           Ca[13C]O3(s)    5.51e-006    5.51e-006    1.10e-002
-                      Ca[13C]O2[18O](s)    3.39e-008    3.39e-008    6.78e-005
-                      Ca[13C]O[18O]2(s)    6.96e-011    6.96e-011    1.39e-007
-                       Ca[13C][18O]3(s)    4.76e-014    4.76e-014    9.52e-011
-                           Ca[14C]O3(s)    1.19e-018    1.19e-018    2.37e-015
-                      Ca[14C]O2[18O](s)    7.30e-021    7.30e-021    1.46e-017
-                      Ca[14C]O[18O]2(s)    1.50e-023    1.50e-023    3.00e-020
-                       Ca[14C][18O]3(s)    1.03e-026    9.25e-027    2.05e-023
-
---------------------------------Isotope Ratios---------------------------------
-
-            Isotope Ratio	       Ratio	    Input Units
-
-     R(18O)              	1.99520e-003	         -4.986  permil    
-     R(13C)              	1.11642e-002	        -1.4314  permil    
-     R(14C)              	2.39580e-015	        0.20374  pmc       
-     R(18O) H2O(l)       	1.99520e-003	        -4.9875  permil    
-     R(18O) OH-          	1.92123e-003	        -41.875  permil    
-     R(18O) H3O+         	2.04133e-003	          18.02  permil    
-     R(13C) CO2(aq)      	1.10843e-002	        -8.5777  permil    
-     R(14C) CO2(aq)      	2.36160e-015	        0.20084  pmc       
-     R(18O) CO2(aq)      	2.07917e-003	         36.887  permil    
-     R(18O) HCO3-        	1.99520e-003	        -4.9875  permil    
-     R(13C) HCO3-        	1.11807e-002	       0.047547  permil    
-     R(14C) HCO3-        	2.40287e-015	        0.20435  pmc       
-     R(18O) CO3-2        	1.99520e-003	        -4.9875  permil    
-     R(13C) CO3-2        	1.11647e-002	        -1.3876  permil    
-     R(14C) CO3-2        	2.39598e-015	        0.20376  pmc       
-     R(13C) CH4(aq)      	1.10843e-002	        -8.5777  permil    
-     R(14C) CH4(aq)      	2.36160e-015	        0.20084  pmc       
-     R(18O) Calcite      	2.05264e-003	         23.659  permil    
-     R(13C) Calcite      	1.12029e-002	         2.0283  permil    
-     R(14C) Calcite      	2.41240e-015	        0.20516  pmc       
-
---------------------------------Isotope Alphas---------------------------------
-
-                                                              1000ln(Alpha)
-                                                         ----------------------
-     Isotope Ratio                   Solution alpha      Solution        25.0 C
-
-Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
-Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
-Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1   8.8818e-013             0
-Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
-Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1  -1.6707e-009             0
-Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
-Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
-Alpha 13C CH4(aq)/CO2(aq)                         1   1.0214e-011             0
-Alpha 14C CH4(aq)/CO2(aq)                         1             0             0
-Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
-Alpha 13C Calcite/CO2(aq)                    1.0107        10.641        10.641
-Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	C                5.840e-003  5.823e-003
-	Ca               2.451e-003  2.444e-003
-	[13C]            6.520e-005  6.501e-005
-	[14C]            1.399e-017  1.395e-017
-	[18O]            1.109e-001  1.106e-001
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   6.989      Charge balance
-                                       pe  =  -2.201      Adjusted to redox equilibrium
-                        Activity of water  =   0.998
-                           Ionic strength  =  7.138e-003
-                       Mass of water (kg)  =  9.971e-001
-                 Total alkalinity (eq/kg)  =  4.902e-003
-                       Total CO2 (mol/kg)  =  5.840e-003
-                      Temperature (deg C)  =  25.00
-                  Electrical balance (eq)  = -2.577e-015
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  24
-                                  Total H  = 1.110126e+002
-                                  Total O  = 5.540996e+001
-
-----------------------------Distribution of species----------------------------
-
-                                               Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
-
-   H3O+           1.111e-007  1.027e-007    -6.954    -6.989    -0.034     (0)  
-   OH-            1.063e-007  9.713e-008    -6.973    -7.013    -0.039     (0)  
-   H2O            5.556e+001  9.980e-001     1.745    -0.001     0.000     18.07
-C(-4)        1.254e-017
-   CH4            1.254e-017  1.256e-017   -16.902   -16.901     0.001     (0)  
-C(4)         5.840e-003
-   HCO3-          4.703e-003  4.303e-003    -2.328    -2.366    -0.039     (0)  
-   CO2            9.958e-004  9.974e-004    -3.002    -3.001     0.001     (0)  
-   CaHCO3+        9.932e-005  9.111e-005    -4.003    -4.040    -0.037     (0)  
-   HC[18O]O2-     9.384e-006  8.585e-006    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-     9.384e-006  8.585e-006    -5.028    -5.066    -0.039     (0)  
-   HCO2[18O]-     9.384e-006  8.585e-006    -5.028    -5.066    -0.039     (0)  
-   CaCO3          5.460e-006  5.469e-006    -5.263    -5.262     0.001     (0)  
-   CO[18O]        4.141e-006  4.148e-006    -5.383    -5.382     0.001     (0)  
-   CO3-2          2.801e-006  1.962e-006    -5.553    -5.707    -0.155     (0)  
-   CaHCO2[18O]+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaCO2[18O]     3.268e-008  3.274e-008    -7.486    -7.485     0.001     (0)  
-   HC[18O]O[18O]-  1.872e-008  1.713e-008    -7.728    -7.766    -0.039     (0)  
-   HCO[18O]2-     1.872e-008  1.713e-008    -7.728    -7.766    -0.039     (0)  
-   HC[18O]2O-     1.872e-008  1.713e-008    -7.728    -7.766    -0.039     (0)  
-   CO2[18O]-2     1.677e-008  1.175e-008    -7.776    -7.930    -0.155     (0)  
-Ca           2.451e-003
-   Ca+2           2.345e-003  1.659e-003    -2.630    -2.780    -0.150     (0)  
-   CaHCO3+        9.932e-005  9.111e-005    -4.003    -4.040    -0.037     (0)  
-   CaCO3          5.460e-006  5.469e-006    -5.263    -5.262     0.001     (0)  
-   CaH[13C]O3+    1.110e-006  1.019e-006    -5.954    -5.992    -0.037     (0)  
-   CaHCO2[18O]+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   Ca[13C]O3      6.096e-008  6.106e-008    -7.215    -7.214     0.001     (0)  
-   CaCO2[18O]     3.268e-008  3.274e-008    -7.486    -7.485     0.001     (0)  
-H(0)         3.779e-013
-   H2             1.889e-013  1.892e-013   -12.724   -12.723     0.001     (0)  
-O(0)         0.000e+000
-   O2             0.000e+000  0.000e+000   -66.937   -66.936     0.001     (0)  
-   O[18O]         0.000e+000  0.000e+000   -69.335   -69.335     0.001     (0)  
-[13C](-4)    1.390e-019
-   [13C]H4        1.390e-019  1.392e-019   -18.857   -18.856     0.001     (0)  
-[13C](4)     6.520e-005
-   H[13C]O3-      5.259e-005  4.811e-005    -4.279    -4.318    -0.039     (0)  
-   [13C]O2        1.104e-005  1.106e-005    -4.957    -4.956     0.001     (0)  
-   CaH[13C]O3+    1.110e-006  1.019e-006    -5.954    -5.992    -0.037     (0)  
-   H[13C][18O]O2-  1.049e-007  9.599e-008    -6.979    -7.018    -0.039     (0)  
-   H[13C]O[18O]O-  1.049e-007  9.599e-008    -6.979    -7.018    -0.039     (0)  
-   H[13C]O2[18O]-  1.049e-007  9.599e-008    -6.979    -7.018    -0.039     (0)  
-   Ca[13C]O3      6.096e-008  6.106e-008    -7.215    -7.214     0.001     (0)  
-   [13C]O[18O]    4.590e-008  4.597e-008    -7.338    -7.337     0.001     (0)  
-   [13C]O3-2      3.127e-008  2.191e-008    -7.505    -7.659    -0.155     (0)  
-   CaH[13C][18O]O2+  2.216e-009  2.032e-009    -8.655    -8.692    -0.037     (0)  
-   CaH[13C]O2[18O]+  2.216e-009  2.032e-009    -8.655    -8.692    -0.037     (0)  
-   CaH[13C]O[18O]O+  2.216e-009  2.032e-009    -8.655    -8.692    -0.037     (0)  
-   Ca[13C]O2[18O]  3.649e-010  3.655e-010    -9.438    -9.437     0.001     (0)  
-   H[13C][18O]O[18O]-  2.093e-010  1.915e-010    -9.679    -9.718    -0.039     (0)  
-   H[13C][18O]2O-  2.093e-010  1.915e-010    -9.679    -9.718    -0.039     (0)  
-   H[13C]O[18O]2-  2.093e-010  1.915e-010    -9.679    -9.718    -0.039     (0)  
-   [13C]O2[18O]-2  1.872e-010  1.311e-010    -9.728    -9.882    -0.155     (0)  
-[14C](-4)    2.961e-032
-   [14C]H4        2.961e-032  2.966e-032   -31.529   -31.528     0.001     (0)  
-[14C](4)     1.399e-017
-   H[14C]O3-      1.130e-017  1.034e-017   -16.947   -16.985    -0.039     (0)  
-   [14C]O2        2.352e-018  2.356e-018   -17.629   -17.628     0.001     (0)  
-   CaH[14C]O3+    2.387e-019  2.189e-019   -18.622   -18.660    -0.037     (0)  
-   H[14C][18O]O2-  2.255e-020  2.063e-020   -19.647   -19.686    -0.039     (0)  
-   H[14C]O[18O]O-  2.255e-020  2.063e-020   -19.647   -19.686    -0.039     (0)  
-   H[14C]O2[18O]-  2.255e-020  2.063e-020   -19.647   -19.686    -0.039     (0)  
-   Ca[14C]O3      1.308e-020  1.310e-020   -19.883   -19.883     0.001     (0)  
-   [14C]O[18O]    9.779e-021  9.795e-021   -20.010   -20.009     0.001     (0)  
-   [14C]O3-2      6.711e-021  4.702e-021   -20.173   -20.328    -0.155     (0)  
-   CaH[14C]O2[18O]+  4.762e-022  4.368e-022   -21.322   -21.360    -0.037     (0)  
-   CaH[14C][18O]O2+  4.762e-022  4.368e-022   -21.322   -21.360    -0.037     (0)  
-   CaH[14C]O[18O]O+  4.762e-022  4.368e-022   -21.322   -21.360    -0.037     (0)  
-   Ca[14C]O2[18O]  7.831e-023  7.844e-023   -22.106   -22.105     0.001     (0)  
-   H[14C]O[18O]2-  4.499e-023  4.116e-023   -22.347   -22.386    -0.039     (0)  
-   H[14C][18O]2O-  4.499e-023  4.116e-023   -22.347   -22.386    -0.039     (0)  
-   H[14C][18O]O[18O]-  4.499e-023  4.116e-023   -22.347   -22.386    -0.039     (0)  
-   [14C]O2[18O]-2  4.017e-023  2.814e-023   -22.396   -22.551    -0.155     (0)  
-[18O](-2)    1.109e-001
-   H2[18O]        1.108e-001  1.991e-003    -0.955    -2.701    -1.746     (0)  
-   HCO2[18O]-     9.384e-006  8.585e-006    -5.028    -5.066    -0.039     (0)  
-   HC[18O]O2-     9.384e-006  8.585e-006    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-     9.384e-006  8.585e-006    -5.028    -5.066    -0.039     (0)  
-   CO[18O]        4.141e-006  4.148e-006    -5.383    -5.382     0.001     (0)  
-   CaHCO2[18O]+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-[18O](0)     0.000e+000
-   O[18O]         0.000e+000  0.000e+000   -69.335   -69.335     0.001     (0)  
-   [18O]2         0.000e+000  0.000e+000   -72.337   -72.336     0.001     (0)  
-
-------------------------------Saturation indices-------------------------------
-
-	Phase               SI   log IAP   log K(298 K,   1 atm)
-
-	[13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
-	[13C]H4(g)      -16.00    -18.86   -2.86  [13C]H4
-	[13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
-	[13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
-	[14C][18O]2(g)  -21.52    -23.03   -1.50  [14C][18O]2
-	[14C]H4(g)      -28.67    -31.53   -2.86  [14C]H4
-	[14C]O2(g)      -16.16    -17.63   -1.47  [14C]O2
-	[14C]O[18O](g)  -18.54    -20.33   -1.79  [14C]O[18O]
-	[18O]2(g)       -70.05    -72.34   -2.29  [18O]2
-	C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
-	Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
-	Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
-	Ca[13C]O3(s)     -1.96      6.24    8.20  Ca[13C]O3
-	Ca[13C]O[18O]2(s)  -6.86      0.84    7.69  Ca[13C]O[18O]2
-	Ca[14C][18O]3(s) -22.69    -14.53    8.15  Ca[14C][18O]3
-	Ca[14C]O2[18O](s) -16.84     -9.13    7.70  Ca[14C]O2[18O]
-	Ca[14C]O3(s)    -14.63     -6.43    8.19  Ca[14C]O3
-	Ca[14C]O[18O]2(s) -19.52    -11.83    7.69  Ca[14C]O[18O]2
-	CaC[18O]3(s)     -8.07      0.09    8.16  CaC[18O]3
-	CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
-	CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
-	Calcite          -0.01     -8.49   -8.48  CaCO3
-	CH4(g)          -14.04    -16.90   -2.86  CH4
-	CO2(g)           -1.53     -3.00   -1.47  CO2
-	CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-	H2(g)            -9.57    -12.72   -3.15  H2
-	H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
-	H2O(g)           -1.51     -0.00    1.51  H2O
-	O2(g)           -64.04    -66.94   -2.89  O2
-	O[18O](g)       -66.74    -69.64   -2.89  O[18O]
-
-
-------------------
-End of simulation.
-------------------
-
--------------------------------------
-Reading input data for simulation 82.
--------------------------------------
-
-	USE solution 1	
-	USE solid_solution 1	
-	USE reaction 1	
-	SAVE solution 1	        
-	END	
------------------------------------------
-Beginning of batch-reaction calculations.
------------------------------------------
-
-Reaction step 1.
-
-Using solution 1.	Solution after simulation 81.
-Using solid solution assemblage 1.	With [14C]
-Using reaction 1.	
-
-Reaction 1.	
-
-	 5.000e-004 moles of the following reaction have been added:
-
-	                 Relative
-	Reactant            moles
-
-	CaCO2[18O](s)        0.00608
-	CaCO[18O]2(s)        0.00001
-	CaC[18O]3(s)         0.00000
-	Ca[13C]O2[18O](s)      0.00007
-	Ca[13C]O3(s)         0.01101
-	Ca[13C]O[18O]2(s)      0.00000
-	Ca[13C][18O]3(s)      0.00000
-	Calcite              0.98283
-
-	                 Relative
-	Element             moles
-	C                    0.98893
-	Ca                   1.00000
-	O                    2.99384
-	[13C]                0.01108
-	[18O]                0.00618
-
-----------------------------------User print-----------------------------------
-
-Calcite added:   3.7500e-002 
-
---------------------------------Solid solutions--------------------------------
-
-
-Solid solution                Component        Moles  Delta moles   Mole fract
-
-Calcite                                    5.00e-004
-                                Calcite    4.91e-004    4.91e-004    9.83e-001
-                          CaCO2[18O](s)    3.03e-006    3.03e-006    6.05e-003
-                          CaCO[18O]2(s)    6.21e-009    6.21e-009    1.24e-005
-                           CaC[18O]3(s)    4.25e-012    4.25e-012    8.50e-009
-                           Ca[13C]O3(s)    5.51e-006    5.51e-006    1.10e-002
-                      Ca[13C]O2[18O](s)    3.39e-008    3.39e-008    6.78e-005
-                      Ca[13C]O[18O]2(s)    6.96e-011    6.96e-011    1.39e-007
-                       Ca[13C][18O]3(s)    4.76e-014    4.76e-014    9.52e-011
-                           Ca[14C]O3(s)    1.09e-018    1.09e-018    2.18e-015
-                      Ca[14C]O2[18O](s)    6.73e-021    6.73e-021    1.35e-017
-                      Ca[14C]O[18O]2(s)    1.38e-023    1.38e-023    2.76e-020
-                       Ca[14C][18O]3(s)    9.45e-027    8.45e-027    1.89e-023
-
---------------------------------Isotope Ratios---------------------------------
-
-            Isotope Ratio	       Ratio	    Input Units
-
-     R(18O)              	1.99520e-003	        -4.9858  permil    
-     R(13C)              	1.11642e-002	         -1.428  permil    
-     R(14C)              	2.20708e-015	        0.18769  pmc       
-     R(18O) H2O(l)       	1.99520e-003	        -4.9873  permil    
-     R(18O) OH-          	1.92123e-003	        -41.875  permil    
-     R(18O) H3O+         	2.04133e-003	         18.021  permil    
-     R(13C) CO2(aq)      	1.10843e-002	        -8.5743  permil    
-     R(14C) CO2(aq)      	2.17557e-015	        0.18502  pmc       
-     R(18O) CO2(aq)      	2.07917e-003	         36.887  permil    
-     R(18O) HCO3-        	1.99520e-003	        -4.9873  permil    
-     R(13C) HCO3-        	1.11808e-002	       0.050964  permil    
-     R(14C) HCO3-        	2.21359e-015	        0.18825  pmc       
-     R(18O) CO3-2        	1.99520e-003	        -4.9873  permil    
-     R(13C) CO3-2        	1.11647e-002	        -1.3842  permil    
-     R(14C) CO3-2        	2.20725e-015	        0.18771  pmc       
-     R(13C) CH4(aq)      	1.10843e-002	        -8.5743  permil    
-     R(14C) CH4(aq)      	2.17557e-015	        0.18502  pmc       
-     R(18O) Calcite      	2.05264e-003	         23.659  permil    
-     R(13C) Calcite      	1.12029e-002	         2.0317  permil    
-     R(14C) Calcite      	2.22237e-015	          0.189  pmc       
-
---------------------------------Isotope Alphas---------------------------------
-
-                                                              1000ln(Alpha)
-                                                         ----------------------
-     Isotope Ratio                   Solution alpha      Solution        25.0 C
-
-Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
-Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
-Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1  -8.6597e-012             0
-Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
-Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1  -1.7054e-009             0
-Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
-Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
-Alpha 13C CH4(aq)/CO2(aq)                         1  -9.4369e-012             0
-Alpha 14C CH4(aq)/CO2(aq)                         1   2.8866e-012             0
-Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
-Alpha 13C Calcite/CO2(aq)                    1.0107        10.641        10.641
-Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	C                5.840e-003  5.823e-003
-	Ca               2.451e-003  2.444e-003
-	[13C]            6.520e-005  6.501e-005
-	[14C]            1.289e-017  1.285e-017
-	[18O]            1.109e-001  1.106e-001
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   6.989      Charge balance
-                                       pe  =  -2.198      Adjusted to redox equilibrium
-                        Activity of water  =   0.998
-                           Ionic strength  =  7.138e-003
-                       Mass of water (kg)  =  9.971e-001
-                 Total alkalinity (eq/kg)  =  4.902e-003
-                       Total CO2 (mol/kg)  =  5.840e-003
-                      Temperature (deg C)  =  25.00
-                  Electrical balance (eq)  = -2.592e-015
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  37
-                                  Total H  = 1.110126e+002
-                                  Total O  = 5.540996e+001
-
-----------------------------Distribution of species----------------------------
-
-                                               Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
-
-   H3O+           1.111e-007  1.027e-007    -6.954    -6.989    -0.034     (0)  
-   OH-            1.063e-007  9.713e-008    -6.973    -7.013    -0.039     (0)  
-   H2O            5.556e+001  9.980e-001     1.745    -0.001     0.000     18.07
-C(-4)        1.170e-017
-   CH4            1.170e-017  1.172e-017   -16.932   -16.931     0.001     (0)  
-C(4)         5.840e-003
-   HCO3-          4.703e-003  4.303e-003    -2.328    -2.366    -0.039     (0)  
-   CO2            9.958e-004  9.974e-004    -3.002    -3.001     0.001     (0)  
-   CaHCO3+        9.932e-005  9.111e-005    -4.003    -4.040    -0.037     (0)  
-   HCO[18O]O-     9.384e-006  8.585e-006    -5.028    -5.066    -0.039     (0)  
-   HCO2[18O]-     9.384e-006  8.585e-006    -5.028    -5.066    -0.039     (0)  
-   HC[18O]O2-     9.384e-006  8.585e-006    -5.028    -5.066    -0.039     (0)  
-   CaCO3          5.460e-006  5.469e-006    -5.263    -5.262     0.001     (0)  
-   CO[18O]        4.141e-006  4.148e-006    -5.383    -5.382     0.001     (0)  
-   CO3-2          2.801e-006  1.962e-006    -5.553    -5.707    -0.155     (0)  
-   CaHCO2[18O]+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaCO2[18O]     3.268e-008  3.274e-008    -7.486    -7.485     0.001     (0)  
-   HC[18O]O[18O]-  1.872e-008  1.713e-008    -7.728    -7.766    -0.039     (0)  
-   HCO[18O]2-     1.872e-008  1.713e-008    -7.728    -7.766    -0.039     (0)  
-   HC[18O]2O-     1.872e-008  1.713e-008    -7.728    -7.766    -0.039     (0)  
-   CO2[18O]-2     1.677e-008  1.175e-008    -7.776    -7.930    -0.155     (0)  
-Ca           2.451e-003
-   Ca+2           2.345e-003  1.659e-003    -2.630    -2.780    -0.150     (0)  
-   CaHCO3+        9.932e-005  9.111e-005    -4.003    -4.040    -0.037     (0)  
-   CaCO3          5.460e-006  5.469e-006    -5.263    -5.262     0.001     (0)  
-   CaH[13C]O3+    1.110e-006  1.019e-006    -5.954    -5.992    -0.037     (0)  
-   CaHCO2[18O]+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   Ca[13C]O3      6.096e-008  6.106e-008    -7.215    -7.214     0.001     (0)  
-   CaCO2[18O]     3.268e-008  3.274e-008    -7.486    -7.485     0.001     (0)  
-H(0)         3.714e-013
-   H2             1.857e-013  1.860e-013   -12.731   -12.730     0.001     (0)  
-O(0)         0.000e+000
-   O2             0.000e+000  0.000e+000   -66.922   -66.921     0.001     (0)  
-   O[18O]         0.000e+000  0.000e+000   -69.321   -69.320     0.001     (0)  
-[13C](-4)    1.297e-019
-   [13C]H4        1.297e-019  1.299e-019   -18.887   -18.886     0.001     (0)  
-[13C](4)     6.520e-005
-   H[13C]O3-      5.259e-005  4.811e-005    -4.279    -4.318    -0.039     (0)  
-   [13C]O2        1.104e-005  1.106e-005    -4.957    -4.956     0.001     (0)  
-   CaH[13C]O3+    1.110e-006  1.019e-006    -5.954    -5.992    -0.037     (0)  
-   H[13C]O[18O]O-  1.049e-007  9.599e-008    -6.979    -7.018    -0.039     (0)  
-   H[13C]O2[18O]-  1.049e-007  9.599e-008    -6.979    -7.018    -0.039     (0)  
-   H[13C][18O]O2-  1.049e-007  9.599e-008    -6.979    -7.018    -0.039     (0)  
-   Ca[13C]O3      6.096e-008  6.106e-008    -7.215    -7.214     0.001     (0)  
-   [13C]O[18O]    4.590e-008  4.597e-008    -7.338    -7.337     0.001     (0)  
-   [13C]O3-2      3.127e-008  2.191e-008    -7.505    -7.659    -0.155     (0)  
-   CaH[13C]O2[18O]+  2.216e-009  2.032e-009    -8.655    -8.692    -0.037     (0)  
-   CaH[13C]O[18O]O+  2.216e-009  2.032e-009    -8.655    -8.692    -0.037     (0)  
-   CaH[13C][18O]O2+  2.216e-009  2.032e-009    -8.655    -8.692    -0.037     (0)  
-   Ca[13C]O2[18O]  3.649e-010  3.655e-010    -9.438    -9.437     0.001     (0)  
-   H[13C][18O]O[18O]-  2.093e-010  1.915e-010    -9.679    -9.718    -0.039     (0)  
-   H[13C][18O]2O-  2.093e-010  1.915e-010    -9.679    -9.718    -0.039     (0)  
-   H[13C]O[18O]2-  2.093e-010  1.915e-010    -9.679    -9.718    -0.039     (0)  
-   [13C]O2[18O]-2  1.872e-010  1.311e-010    -9.728    -9.882    -0.155     (0)  
-[14C](-4)    2.546e-032
-   [14C]H4        2.546e-032  2.550e-032   -31.594   -31.593     0.001     (0)  
-[14C](4)     1.289e-017
-   H[14C]O3-      1.041e-017  9.525e-018   -16.982   -17.021    -0.039     (0)  
-   [14C]O2        2.166e-018  2.170e-018   -17.664   -17.664     0.001     (0)  
-   CaH[14C]O3+    2.199e-019  2.017e-019   -18.658   -18.695    -0.037     (0)  
-   H[14C][18O]O2-  2.077e-020  1.900e-020   -19.683   -19.721    -0.039     (0)  
-   H[14C]O[18O]O-  2.077e-020  1.900e-020   -19.683   -19.721    -0.039     (0)  
-   H[14C]O2[18O]-  2.077e-020  1.900e-020   -19.683   -19.721    -0.039     (0)  
-   Ca[14C]O3      1.205e-020  1.207e-020   -19.919   -19.918     0.001     (0)  
-   [14C]O[18O]    9.009e-021  9.023e-021   -20.045   -20.045     0.001     (0)  
-   [14C]O3-2      6.183e-021  4.331e-021   -20.209   -20.363    -0.155     (0)  
-   CaH[14C]O2[18O]+  4.387e-022  4.024e-022   -21.358   -21.395    -0.037     (0)  
-   CaH[14C][18O]O2+  4.387e-022  4.024e-022   -21.358   -21.395    -0.037     (0)  
-   CaH[14C]O[18O]O+  4.387e-022  4.024e-022   -21.358   -21.395    -0.037     (0)  
-   Ca[14C]O2[18O]  7.214e-023  7.226e-023   -22.142   -22.141     0.001     (0)  
-   H[14C][18O]2O-  4.145e-023  3.792e-023   -22.383   -22.421    -0.039     (0)  
-   H[14C][18O]O[18O]-  4.145e-023  3.792e-023   -22.383   -22.421    -0.039     (0)  
-   H[14C]O[18O]2-  4.145e-023  3.792e-023   -22.383   -22.421    -0.039     (0)  
-   [14C]O2[18O]-2  3.701e-023  2.593e-023   -22.432   -22.586    -0.155     (0)  
-[18O](-2)    1.109e-001
-   H2[18O]        1.108e-001  1.991e-003    -0.955    -2.701    -1.746     (0)  
-   HCO2[18O]-     9.384e-006  8.585e-006    -5.028    -5.066    -0.039     (0)  
-   HC[18O]O2-     9.384e-006  8.585e-006    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-     9.384e-006  8.585e-006    -5.028    -5.066    -0.039     (0)  
-   CO[18O]        4.141e-006  4.148e-006    -5.383    -5.382     0.001     (0)  
-   CaHCO2[18O]+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-[18O](0)     0.000e+000
-   O[18O]         0.000e+000  0.000e+000   -69.321   -69.320     0.001     (0)  
-   [18O]2         0.000e+000  0.000e+000   -72.322   -72.321     0.001     (0)  
-
-------------------------------Saturation indices-------------------------------
-
-	Phase               SI   log IAP   log K(298 K,   1 atm)
-
-	[13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
-	[13C]H4(g)      -16.03    -18.89   -2.86  [13C]H4
-	[13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
-	[13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
-	[14C][18O]2(g)  -21.56    -23.06   -1.50  [14C][18O]2
-	[14C]H4(g)      -28.73    -31.59   -2.86  [14C]H4
-	[14C]O2(g)      -16.19    -17.66   -1.47  [14C]O2
-	[14C]O[18O](g)  -18.58    -20.36   -1.79  [14C]O[18O]
-	[18O]2(g)       -70.03    -72.32   -2.29  [18O]2
-	C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
-	Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
-	Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
-	Ca[13C]O3(s)     -1.96      6.24    8.20  Ca[13C]O3
-	Ca[13C]O[18O]2(s)  -6.86      0.84    7.69  Ca[13C]O[18O]2
-	Ca[14C][18O]3(s) -22.72    -14.57    8.15  Ca[14C][18O]3
-	Ca[14C]O2[18O](s) -16.87     -9.17    7.70  Ca[14C]O2[18O]
-	Ca[14C]O3(s)    -14.66     -6.47    8.19  Ca[14C]O3
-	Ca[14C]O[18O]2(s) -19.56    -11.87    7.69  Ca[14C]O[18O]2
-	CaC[18O]3(s)     -8.07      0.09    8.16  CaC[18O]3
-	CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
-	CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
-	Calcite          -0.01     -8.49   -8.48  CaCO3
-	CH4(g)          -14.07    -16.93   -2.86  CH4
-	CO2(g)           -1.53     -3.00   -1.47  CO2
-	CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-	H2(g)            -9.58    -12.73   -3.15  H2
-	H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
-	H2O(g)           -1.51     -0.00    1.51  H2O
-	O2(g)           -64.03    -66.92   -2.89  O2
-	O[18O](g)       -66.73    -69.62   -2.89  O[18O]
-
-
-------------------
-End of simulation.
-------------------
-
--------------------------------------
-Reading input data for simulation 83.
--------------------------------------
-
-	USE solution 1	
-	USE solid_solution 1	
-	USE reaction 1	
-	SAVE solution 1	        
-	END	
------------------------------------------
-Beginning of batch-reaction calculations.
------------------------------------------
-
-Reaction step 1.
-
-Using solution 1.	Solution after simulation 82.
-Using solid solution assemblage 1.	With [14C]
-Using reaction 1.	
-
-Reaction 1.	
-
-	 5.000e-004 moles of the following reaction have been added:
-
-	                 Relative
-	Reactant            moles
-
-	CaCO2[18O](s)        0.00608
-	CaCO[18O]2(s)        0.00001
-	CaC[18O]3(s)         0.00000
-	Ca[13C]O2[18O](s)      0.00007
-	Ca[13C]O3(s)         0.01101
-	Ca[13C]O[18O]2(s)      0.00000
-	Ca[13C][18O]3(s)      0.00000
-	Calcite              0.98283
-
-	                 Relative
-	Element             moles
-	C                    0.98893
-	Ca                   1.00000
-	O                    2.99384
-	[13C]                0.01108
-	[18O]                0.00618
-
-----------------------------------User print-----------------------------------
-
-Calcite added:   3.8000e-002 
-
---------------------------------Solid solutions--------------------------------
-
-
-Solid solution                Component        Moles  Delta moles   Mole fract
-
-Calcite                                    5.00e-004
-                                Calcite    4.91e-004    4.91e-004    9.83e-001
-                          CaCO2[18O](s)    3.03e-006    3.03e-006    6.05e-003
-                          CaCO[18O]2(s)    6.21e-009    6.21e-009    1.24e-005
-                           CaC[18O]3(s)    4.25e-012    4.25e-012    8.50e-009
-                           Ca[13C]O3(s)    5.51e-006    5.51e-006    1.10e-002
-                      Ca[13C]O2[18O](s)    3.39e-008    3.39e-008    6.78e-005
-                      Ca[13C]O[18O]2(s)    6.96e-011    6.96e-011    1.39e-007
-                       Ca[13C][18O]3(s)    4.76e-014    4.76e-014    9.52e-011
-                           Ca[14C]O3(s)    1.01e-018    1.01e-018    2.01e-015
-                      Ca[14C]O2[18O](s)    6.20e-021    6.20e-021    1.24e-017
-                      Ca[14C]O[18O]2(s)    1.27e-023    1.27e-023    2.54e-020
-                       Ca[14C][18O]3(s)    8.70e-027    7.70e-027    1.74e-023
-
---------------------------------Isotope Ratios---------------------------------
-
-            Isotope Ratio	       Ratio	    Input Units
-
-     R(18O)              	1.99520e-003	        -4.9857  permil    
-     R(13C)              	1.11643e-002	        -1.4248  permil    
-     R(14C)              	2.03322e-015	        0.17291  pmc       
-     R(18O) H2O(l)       	1.99520e-003	        -4.9872  permil    
-     R(18O) OH-          	1.92123e-003	        -41.875  permil    
-     R(18O) H3O+         	2.04134e-003	         18.021  permil    
-     R(13C) CO2(aq)      	1.10844e-002	        -8.5712  permil    
-     R(14C) CO2(aq)      	2.00420e-015	        0.17044  pmc       
-     R(18O) CO2(aq)      	2.07917e-003	         36.887  permil    
-     R(18O) HCO3-        	1.99520e-003	        -4.9872  permil    
-     R(13C) HCO3-        	1.11808e-002	       0.054114  permil    
-     R(14C) HCO3-        	2.03922e-015	        0.17342  pmc       
-     R(18O) CO3-2        	1.99520e-003	        -4.9872  permil    
-     R(13C) CO3-2        	1.11648e-002	        -1.3811  permil    
-     R(14C) CO3-2        	2.03338e-015	        0.17292  pmc       
-     R(13C) CH4(aq)      	1.10844e-002	        -8.5712  permil    
-     R(14C) CH4(aq)      	2.00420e-015	        0.17044  pmc       
-     R(18O) Calcite      	2.05264e-003	         23.659  permil    
-     R(13C) Calcite      	1.12030e-002	         2.0349  permil    
-     R(14C) Calcite      	2.04731e-015	        0.17411  pmc       
-
---------------------------------Isotope Alphas---------------------------------
-
-                                                              1000ln(Alpha)
-                                                         ----------------------
-     Isotope Ratio                   Solution alpha      Solution        25.0 C
-
-Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
-Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
-Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1  -6.3283e-012             0
-Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
-Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1  -1.6598e-009             0
-Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
-Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
-Alpha 13C CH4(aq)/CO2(aq)                         1  -4.1078e-012             0
-Alpha 14C CH4(aq)/CO2(aq)                         1  -4.1078e-012             0
-Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
-Alpha 13C Calcite/CO2(aq)                    1.0107        10.641        10.641
-Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	C                5.840e-003  5.823e-003
-	Ca               2.451e-003  2.444e-003
-	[13C]            6.520e-005  6.501e-005
-	[14C]            1.187e-017  1.184e-017
-	[18O]            1.109e-001  1.106e-001
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   6.989      Charge balance
-                                       pe  =  -2.201      Adjusted to redox equilibrium
-                        Activity of water  =   0.998
-                           Ionic strength  =  7.138e-003
-                       Mass of water (kg)  =  9.971e-001
-                 Total alkalinity (eq/kg)  =  4.902e-003
-                       Total CO2 (mol/kg)  =  5.840e-003
-                      Temperature (deg C)  =  25.00
-                  Electrical balance (eq)  = -2.613e-015
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  36
-                                  Total H  = 1.110126e+002
-                                  Total O  = 5.540996e+001
-
-----------------------------Distribution of species----------------------------
-
-                                               Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
-
-   H3O+           1.111e-007  1.027e-007    -6.954    -6.989    -0.034     (0)  
-   OH-            1.063e-007  9.713e-008    -6.973    -7.013    -0.039     (0)  
-   H2O            5.556e+001  9.980e-001     1.745    -0.001     0.000     18.07
-C(-4)        1.247e-017
-   CH4            1.247e-017  1.249e-017   -16.904   -16.903     0.001     (0)  
-C(4)         5.840e-003
-   HCO3-          4.703e-003  4.303e-003    -2.328    -2.366    -0.039     (0)  
-   CO2            9.958e-004  9.974e-004    -3.002    -3.001     0.001     (0)  
-   CaHCO3+        9.932e-005  9.111e-005    -4.003    -4.040    -0.037     (0)  
-   HCO2[18O]-     9.384e-006  8.585e-006    -5.028    -5.066    -0.039     (0)  
-   HC[18O]O2-     9.384e-006  8.585e-006    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-     9.384e-006  8.585e-006    -5.028    -5.066    -0.039     (0)  
-   CaCO3          5.460e-006  5.469e-006    -5.263    -5.262     0.001     (0)  
-   CO[18O]        4.141e-006  4.148e-006    -5.383    -5.382     0.001     (0)  
-   CO3-2          2.801e-006  1.962e-006    -5.553    -5.707    -0.155     (0)  
-   CaHCO2[18O]+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaCO2[18O]     3.268e-008  3.274e-008    -7.486    -7.485     0.001     (0)  
-   HC[18O]O[18O]-  1.872e-008  1.713e-008    -7.728    -7.766    -0.039     (0)  
-   HCO[18O]2-     1.872e-008  1.713e-008    -7.728    -7.766    -0.039     (0)  
-   HC[18O]2O-     1.872e-008  1.713e-008    -7.728    -7.766    -0.039     (0)  
-   CO2[18O]-2     1.677e-008  1.175e-008    -7.776    -7.930    -0.155     (0)  
-Ca           2.451e-003
-   Ca+2           2.345e-003  1.659e-003    -2.630    -2.780    -0.150     (0)  
-   CaHCO3+        9.932e-005  9.111e-005    -4.003    -4.040    -0.037     (0)  
-   CaCO3          5.460e-006  5.469e-006    -5.263    -5.262     0.001     (0)  
-   CaH[13C]O3+    1.110e-006  1.019e-006    -5.954    -5.992    -0.037     (0)  
-   CaHCO2[18O]+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   Ca[13C]O3      6.096e-008  6.107e-008    -7.215    -7.214     0.001     (0)  
-   CaCO2[18O]     3.268e-008  3.274e-008    -7.486    -7.485     0.001     (0)  
-H(0)         3.774e-013
-   H2             1.887e-013  1.890e-013   -12.724   -12.724     0.001     (0)  
-O(0)         0.000e+000
-   O2             0.000e+000  0.000e+000   -66.935   -66.935     0.001     (0)  
-   O[18O]         0.000e+000  0.000e+000   -69.334   -69.334     0.001     (0)  
-[13C](-4)    1.383e-019
-   [13C]H4        1.383e-019  1.385e-019   -18.859   -18.859     0.001     (0)  
-[13C](4)     6.520e-005
-   H[13C]O3-      5.259e-005  4.811e-005    -4.279    -4.318    -0.039     (0)  
-   [13C]O2        1.104e-005  1.106e-005    -4.957    -4.956     0.001     (0)  
-   CaH[13C]O3+    1.110e-006  1.019e-006    -5.954    -5.992    -0.037     (0)  
-   H[13C]O2[18O]-  1.049e-007  9.599e-008    -6.979    -7.018    -0.039     (0)  
-   H[13C][18O]O2-  1.049e-007  9.599e-008    -6.979    -7.018    -0.039     (0)  
-   H[13C]O[18O]O-  1.049e-007  9.599e-008    -6.979    -7.018    -0.039     (0)  
-   Ca[13C]O3      6.096e-008  6.107e-008    -7.215    -7.214     0.001     (0)  
-   [13C]O[18O]    4.590e-008  4.597e-008    -7.338    -7.337     0.001     (0)  
-   [13C]O3-2      3.127e-008  2.191e-008    -7.505    -7.659    -0.155     (0)  
-   CaH[13C]O[18O]O+  2.216e-009  2.032e-009    -8.655    -8.692    -0.037     (0)  
-   CaH[13C][18O]O2+  2.216e-009  2.032e-009    -8.655    -8.692    -0.037     (0)  
-   CaH[13C]O2[18O]+  2.216e-009  2.032e-009    -8.655    -8.692    -0.037     (0)  
-   Ca[13C]O2[18O]  3.649e-010  3.655e-010    -9.438    -9.437     0.001     (0)  
-   H[13C][18O]O[18O]-  2.093e-010  1.915e-010    -9.679    -9.718    -0.039     (0)  
-   H[13C][18O]2O-  2.093e-010  1.915e-010    -9.679    -9.718    -0.039     (0)  
-   H[13C]O[18O]2-  2.093e-010  1.915e-010    -9.679    -9.718    -0.039     (0)  
-   [13C]O2[18O]-2  1.872e-010  1.311e-010    -9.728    -9.882    -0.155     (0)  
-[14C](-4)    2.500e-032
-   [14C]H4        2.500e-032  2.504e-032   -31.602   -31.601     0.001     (0)  
-[14C](4)     1.187e-017
-   H[14C]O3-      9.591e-018  8.775e-018   -17.018   -17.057    -0.039     (0)  
-   [14C]O2        1.996e-018  1.999e-018   -17.700   -17.699     0.001     (0)  
-   CaH[14C]O3+    2.025e-019  1.858e-019   -18.693   -18.731    -0.037     (0)  
-   H[14C][18O]O2-  1.914e-020  1.751e-020   -19.718   -19.757    -0.039     (0)  
-   H[14C]O[18O]O-  1.914e-020  1.751e-020   -19.718   -19.757    -0.039     (0)  
-   H[14C]O2[18O]-  1.914e-020  1.751e-020   -19.718   -19.757    -0.039     (0)  
-   Ca[14C]O3      1.110e-020  1.112e-020   -19.955   -19.954     0.001     (0)  
-   [14C]O[18O]    8.299e-021  8.313e-021   -20.081   -20.080     0.001     (0)  
-   [14C]O3-2      5.696e-021  3.990e-021   -20.244   -20.399    -0.155     (0)  
-   CaH[14C]O2[18O]+  4.041e-022  3.707e-022   -21.394   -21.431    -0.037     (0)  
-   CaH[14C][18O]O2+  4.041e-022  3.707e-022   -21.394   -21.431    -0.037     (0)  
-   CaH[14C]O[18O]O+  4.041e-022  3.707e-022   -21.394   -21.431    -0.037     (0)  
-   Ca[14C]O2[18O]  6.646e-023  6.657e-023   -22.177   -22.177     0.001     (0)  
-   H[14C][18O]O[18O]-  3.818e-023  3.493e-023   -22.418   -22.457    -0.039     (0)  
-   H[14C]O[18O]2-  3.818e-023  3.493e-023   -22.418   -22.457    -0.039     (0)  
-   H[14C][18O]2O-  3.818e-023  3.493e-023   -22.418   -22.457    -0.039     (0)  
-   [14C]O2[18O]-2  3.409e-023  2.388e-023   -22.467   -22.622    -0.155     (0)  
-[18O](-2)    1.109e-001
-   H2[18O]        1.108e-001  1.991e-003    -0.955    -2.701    -1.746     (0)  
-   HCO2[18O]-     9.384e-006  8.585e-006    -5.028    -5.066    -0.039     (0)  
-   HC[18O]O2-     9.384e-006  8.585e-006    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-     9.384e-006  8.585e-006    -5.028    -5.066    -0.039     (0)  
-   CO[18O]        4.141e-006  4.148e-006    -5.383    -5.382     0.001     (0)  
-   CaHCO2[18O]+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-[18O](0)     0.000e+000
-   O[18O]         0.000e+000  0.000e+000   -69.334   -69.334     0.001     (0)  
-   [18O]2         0.000e+000  0.000e+000   -72.335   -72.335     0.001     (0)  
-
-------------------------------Saturation indices-------------------------------
-
-	Phase               SI   log IAP   log K(298 K,   1 atm)
-
-	[13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
-	[13C]H4(g)      -16.00    -18.86   -2.86  [13C]H4
-	[13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
-	[13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
-	[14C][18O]2(g)  -21.60    -23.10   -1.50  [14C][18O]2
-	[14C]H4(g)      -28.74    -31.60   -2.86  [14C]H4
-	[14C]O2(g)      -16.23    -17.70   -1.47  [14C]O2
-	[14C]O[18O](g)  -18.61    -20.40   -1.79  [14C]O[18O]
-	[18O]2(g)       -70.04    -72.33   -2.29  [18O]2
-	C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
-	Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
-	Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
-	Ca[13C]O3(s)     -1.96      6.24    8.20  Ca[13C]O3
-	Ca[13C]O[18O]2(s)  -6.86      0.84    7.69  Ca[13C]O[18O]2
-	Ca[14C][18O]3(s) -22.76    -14.60    8.15  Ca[14C][18O]3
-	Ca[14C]O2[18O](s) -16.91     -9.20    7.70  Ca[14C]O2[18O]
-	Ca[14C]O3(s)    -14.70     -6.50    8.19  Ca[14C]O3
-	Ca[14C]O[18O]2(s) -19.59    -11.90    7.69  Ca[14C]O[18O]2
-	CaC[18O]3(s)     -8.07      0.09    8.16  CaC[18O]3
-	CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
-	CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
-	Calcite          -0.01     -8.49   -8.48  CaCO3
-	CH4(g)          -14.04    -16.90   -2.86  CH4
-	CO2(g)           -1.53     -3.00   -1.47  CO2
-	CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-	H2(g)            -9.57    -12.72   -3.15  H2
-	H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
-	H2O(g)           -1.51     -0.00    1.51  H2O
-	O2(g)           -64.04    -66.93   -2.89  O2
-	O[18O](g)       -66.74    -69.63   -2.89  O[18O]
-
-
-------------------
-End of simulation.
-------------------
-
--------------------------------------
-Reading input data for simulation 84.
--------------------------------------
-
-	USE solution 1	
-	USE solid_solution 1	
-	USE reaction 1	
-	SAVE solution 1	        
-	END	
------------------------------------------
-Beginning of batch-reaction calculations.
------------------------------------------
-
-Reaction step 1.
-
-Using solution 1.	Solution after simulation 83.
-Using solid solution assemblage 1.	With [14C]
-Using reaction 1.	
-
-Reaction 1.	
-
-	 5.000e-004 moles of the following reaction have been added:
-
-	                 Relative
-	Reactant            moles
-
-	CaCO2[18O](s)        0.00608
-	CaCO[18O]2(s)        0.00001
-	CaC[18O]3(s)         0.00000
-	Ca[13C]O2[18O](s)      0.00007
-	Ca[13C]O3(s)         0.01101
-	Ca[13C]O[18O]2(s)      0.00000
-	Ca[13C][18O]3(s)      0.00000
-	Calcite              0.98283
-
-	                 Relative
-	Element             moles
-	C                    0.98893
-	Ca                   1.00000
-	O                    2.99384
-	[13C]                0.01108
-	[18O]                0.00618
-
-----------------------------------User print-----------------------------------
-
-Calcite added:   3.8500e-002 
-
---------------------------------Solid solutions--------------------------------
-
-
-Solid solution                Component        Moles  Delta moles   Mole fract
-
-Calcite                                    5.00e-004
-                                Calcite    4.91e-004    4.91e-004    9.83e-001
-                          CaCO2[18O](s)    3.03e-006    3.03e-006    6.05e-003
-                          CaCO[18O]2(s)    6.21e-009    6.21e-009    1.24e-005
-                           CaC[18O]3(s)    4.25e-012    4.25e-012    8.50e-009
-                           Ca[13C]O3(s)    5.51e-006    5.51e-006    1.10e-002
-                      Ca[13C]O2[18O](s)    3.39e-008    3.39e-008    6.78e-005
-                      Ca[13C]O[18O]2(s)    6.96e-011    6.96e-011    1.39e-007
-                       Ca[13C][18O]3(s)    4.76e-014    4.76e-014    9.52e-011
-                           Ca[14C]O3(s)    9.27e-019    9.27e-019    1.85e-015
-                      Ca[14C]O2[18O](s)    5.71e-021    5.71e-021    1.14e-017
-                      Ca[14C]O[18O]2(s)    1.17e-023    1.17e-023    2.34e-020
-                       Ca[14C][18O]3(s)    8.02e-027    7.02e-027    1.60e-023
-
---------------------------------Isotope Ratios---------------------------------
-
-            Isotope Ratio	       Ratio	    Input Units
-
-     R(18O)              	1.99520e-003	        -4.9855  permil    
-     R(13C)              	1.11643e-002	        -1.4219  permil    
-     R(14C)              	1.87306e-015	        0.15929  pmc       
-     R(18O) H2O(l)       	1.99520e-003	        -4.9871  permil    
-     R(18O) OH-          	1.92123e-003	        -41.875  permil    
-     R(18O) H3O+         	2.04134e-003	         18.021  permil    
-     R(13C) CO2(aq)      	1.10844e-002	        -8.5683  permil    
-     R(14C) CO2(aq)      	1.84632e-015	        0.15702  pmc       
-     R(18O) CO2(aq)      	2.07917e-003	         36.887  permil    
-     R(18O) HCO3-        	1.99520e-003	        -4.9871  permil    
-     R(13C) HCO3-        	1.11808e-002	       0.057015  permil    
-     R(14C) HCO3-        	1.87859e-015	        0.15976  pmc       
-     R(18O) CO3-2        	1.99520e-003	        -4.9871  permil    
-     R(13C) CO3-2        	1.11648e-002	        -1.3782  permil    
-     R(14C) CO3-2        	1.87320e-015	         0.1593  pmc       
-     R(13C) CH4(aq)      	1.10844e-002	        -8.5683  permil    
-     R(14C) CH4(aq)      	1.84632e-015	        0.15702  pmc       
-     R(18O) Calcite      	2.05264e-003	         23.659  permil    
-     R(13C) Calcite      	1.12030e-002	         2.0378  permil    
-     R(14C) Calcite      	1.88604e-015	        0.16039  pmc       
-
---------------------------------Isotope Alphas---------------------------------
-
-                                                              1000ln(Alpha)
-                                                         ----------------------
-     Isotope Ratio                   Solution alpha      Solution        25.0 C
-
-Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
-Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
-Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1  -1.9984e-012             0
-Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
-Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1  -1.6337e-009             0
-Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
-Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
-Alpha 13C CH4(aq)/CO2(aq)                         1   1.9984e-012             0
-Alpha 14C CH4(aq)/CO2(aq)                         1  -2.2204e-013             0
-Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
-Alpha 13C Calcite/CO2(aq)                    1.0107        10.641        10.641
-Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	C                5.840e-003  5.823e-003
-	Ca               2.451e-003  2.444e-003
-	[13C]            6.520e-005  6.501e-005
-	[14C]            1.094e-017  1.091e-017
-	[18O]            1.109e-001  1.106e-001
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   6.989      Charge balance
-                                       pe  =  -2.241      Adjusted to redox equilibrium
-                        Activity of water  =   0.998
-                           Ionic strength  =  7.138e-003
-                       Mass of water (kg)  =  9.971e-001
-                 Total alkalinity (eq/kg)  =  4.902e-003
-                       Total CO2 (mol/kg)  =  5.840e-003
-                      Temperature (deg C)  =  25.00
-                  Electrical balance (eq)  = -2.619e-015
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  36
-                                  Total H  = 1.110126e+002
-                                  Total O  = 5.540996e+001
-
-----------------------------Distribution of species----------------------------
-
-                                               Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
-
-   H3O+           1.111e-007  1.027e-007    -6.954    -6.989    -0.034     (0)  
-   OH-            1.063e-007  9.713e-008    -6.973    -7.013    -0.039     (0)  
-   H2O            5.556e+001  9.980e-001     1.745    -0.001     0.000     18.07
-C(-4)        2.590e-017
-   CH4            2.590e-017  2.594e-017   -16.587   -16.586     0.001     (0)  
-C(4)         5.840e-003
-   HCO3-          4.703e-003  4.303e-003    -2.328    -2.366    -0.039     (0)  
-   CO2            9.958e-004  9.974e-004    -3.002    -3.001     0.001     (0)  
-   CaHCO3+        9.932e-005  9.111e-005    -4.003    -4.040    -0.037     (0)  
-   HC[18O]O2-     9.384e-006  8.585e-006    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-     9.384e-006  8.585e-006    -5.028    -5.066    -0.039     (0)  
-   HCO2[18O]-     9.384e-006  8.585e-006    -5.028    -5.066    -0.039     (0)  
-   CaCO3          5.460e-006  5.469e-006    -5.263    -5.262     0.001     (0)  
-   CO[18O]        4.141e-006  4.148e-006    -5.383    -5.382     0.001     (0)  
-   CO3-2          2.801e-006  1.962e-006    -5.553    -5.707    -0.155     (0)  
-   CaHCO2[18O]+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaCO2[18O]     3.268e-008  3.274e-008    -7.486    -7.485     0.001     (0)  
-   HC[18O]O[18O]-  1.872e-008  1.713e-008    -7.728    -7.766    -0.039     (0)  
-   HCO[18O]2-     1.872e-008  1.713e-008    -7.728    -7.766    -0.039     (0)  
-   HC[18O]2O-     1.872e-008  1.713e-008    -7.728    -7.766    -0.039     (0)  
-   CO2[18O]-2     1.677e-008  1.175e-008    -7.776    -7.930    -0.155     (0)  
-Ca           2.451e-003
-   Ca+2           2.345e-003  1.659e-003    -2.630    -2.780    -0.150     (0)  
-   CaHCO3+        9.932e-005  9.111e-005    -4.003    -4.040    -0.037     (0)  
-   CaCO3          5.460e-006  5.469e-006    -5.263    -5.262     0.001     (0)  
-   CaH[13C]O3+    1.110e-006  1.019e-006    -5.954    -5.992    -0.037     (0)  
-   CaHCO2[18O]+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   Ca[13C]O3      6.096e-008  6.107e-008    -7.215    -7.214     0.001     (0)  
-   CaCO2[18O]     3.268e-008  3.274e-008    -7.486    -7.485     0.001     (0)  
-H(0)         4.530e-013
-   H2             2.265e-013  2.269e-013   -12.645   -12.644     0.001     (0)  
-O(0)         0.000e+000
-   O2             0.000e+000  0.000e+000   -67.094   -67.093     0.001     (0)  
-   O[18O]         0.000e+000  0.000e+000   -69.493   -69.492     0.001     (0)  
-[13C](-4)    2.871e-019
-   [13C]H4        2.871e-019  2.876e-019   -18.542   -18.541     0.001     (0)  
-[13C](4)     6.520e-005
-   H[13C]O3-      5.259e-005  4.811e-005    -4.279    -4.318    -0.039     (0)  
-   [13C]O2        1.104e-005  1.106e-005    -4.957    -4.956     0.001     (0)  
-   CaH[13C]O3+    1.110e-006  1.019e-006    -5.954    -5.992    -0.037     (0)  
-   H[13C][18O]O2-  1.049e-007  9.599e-008    -6.979    -7.018    -0.039     (0)  
-   H[13C]O[18O]O-  1.049e-007  9.599e-008    -6.979    -7.018    -0.039     (0)  
-   H[13C]O2[18O]-  1.049e-007  9.599e-008    -6.979    -7.018    -0.039     (0)  
-   Ca[13C]O3      6.096e-008  6.107e-008    -7.215    -7.214     0.001     (0)  
-   [13C]O[18O]    4.590e-008  4.597e-008    -7.338    -7.337     0.001     (0)  
-   [13C]O3-2      3.127e-008  2.191e-008    -7.505    -7.659    -0.155     (0)  
-   CaH[13C][18O]O2+  2.216e-009  2.032e-009    -8.654    -8.692    -0.037     (0)  
-   CaH[13C]O2[18O]+  2.216e-009  2.032e-009    -8.654    -8.692    -0.037     (0)  
-   CaH[13C]O[18O]O+  2.216e-009  2.032e-009    -8.654    -8.692    -0.037     (0)  
-   Ca[13C]O2[18O]  3.649e-010  3.655e-010    -9.438    -9.437     0.001     (0)  
-   H[13C][18O]O[18O]-  2.093e-010  1.915e-010    -9.679    -9.718    -0.039     (0)  
-   H[13C][18O]2O-  2.093e-010  1.915e-010    -9.679    -9.718    -0.039     (0)  
-   H[13C]O[18O]2-  2.093e-010  1.915e-010    -9.679    -9.718    -0.039     (0)  
-   [13C]O2[18O]-2  1.872e-010  1.311e-010    -9.728    -9.882    -0.155     (0)  
-[14C](-4)    4.782e-032
-   [14C]H4        4.782e-032  4.790e-032   -31.320   -31.320     0.001     (0)  
-[14C](4)     1.094e-017
-   H[14C]O3-      8.836e-018  8.084e-018   -17.054   -17.092    -0.039     (0)  
-   [14C]O2        1.839e-018  1.842e-018   -17.736   -17.735     0.001     (0)  
-   CaH[14C]O3+    1.866e-019  1.712e-019   -18.729   -18.767    -0.037     (0)  
-   H[14C][18O]O2-  1.763e-020  1.613e-020   -19.754   -19.792    -0.039     (0)  
-   H[14C]O[18O]O-  1.763e-020  1.613e-020   -19.754   -19.792    -0.039     (0)  
-   H[14C]O2[18O]-  1.763e-020  1.613e-020   -19.754   -19.792    -0.039     (0)  
-   Ca[14C]O3      1.023e-020  1.025e-020   -19.990   -19.989     0.001     (0)  
-   [14C]O[18O]    7.645e-021  7.658e-021   -20.117   -20.116     0.001     (0)  
-   [14C]O3-2      5.247e-021  3.676e-021   -20.280   -20.435    -0.155     (0)  
-   CaH[14C]O2[18O]+  3.723e-022  3.415e-022   -21.429   -21.467    -0.037     (0)  
-   CaH[14C][18O]O2+  3.723e-022  3.415e-022   -21.429   -21.467    -0.037     (0)  
-   CaH[14C]O[18O]O+  3.723e-022  3.415e-022   -21.429   -21.467    -0.037     (0)  
-   Ca[14C]O2[18O]  6.122e-023  6.132e-023   -22.213   -22.212     0.001     (0)  
-   H[14C]O[18O]2-  3.517e-023  3.218e-023   -22.454   -22.492    -0.039     (0)  
-   H[14C][18O]2O-  3.517e-023  3.218e-023   -22.454   -22.492    -0.039     (0)  
-   H[14C][18O]O[18O]-  3.517e-023  3.218e-023   -22.454   -22.492    -0.039     (0)  
-   [14C]O2[18O]-2  3.141e-023  2.200e-023   -22.503   -22.658    -0.155     (0)  
-[18O](-2)    1.109e-001
-   H2[18O]        1.108e-001  1.991e-003    -0.955    -2.701    -1.746     (0)  
-   HCO2[18O]-     9.384e-006  8.585e-006    -5.028    -5.066    -0.039     (0)  
-   HC[18O]O2-     9.384e-006  8.585e-006    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-     9.384e-006  8.585e-006    -5.028    -5.066    -0.039     (0)  
-   CO[18O]        4.141e-006  4.148e-006    -5.383    -5.382     0.001     (0)  
-   CaHCO2[18O]+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-[18O](0)     0.000e+000
-   O[18O]         0.000e+000  0.000e+000   -69.493   -69.492     0.001     (0)  
-   [18O]2         0.000e+000  0.000e+000   -72.494   -72.493     0.001     (0)  
-
-------------------------------Saturation indices-------------------------------
-
-	Phase               SI   log IAP   log K(298 K,   1 atm)
-
-	[13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
-	[13C]H4(g)      -15.68    -18.54   -2.86  [13C]H4
-	[13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
-	[13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
-	[14C][18O]2(g)  -21.63    -23.13   -1.50  [14C][18O]2
-	[14C]H4(g)      -28.46    -31.32   -2.86  [14C]H4
-	[14C]O2(g)      -16.27    -17.73   -1.47  [14C]O2
-	[14C]O[18O](g)  -18.65    -20.43   -1.79  [14C]O[18O]
-	[18O]2(g)       -70.20    -72.49   -2.29  [18O]2
-	C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
-	Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
-	Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
-	Ca[13C]O3(s)     -1.96      6.24    8.20  Ca[13C]O3
-	Ca[13C]O[18O]2(s)  -6.86      0.84    7.69  Ca[13C]O[18O]2
-	Ca[14C][18O]3(s) -22.80    -14.64    8.15  Ca[14C][18O]3
-	Ca[14C]O2[18O](s) -16.94     -9.24    7.70  Ca[14C]O2[18O]
-	Ca[14C]O3(s)    -14.73     -6.54    8.19  Ca[14C]O3
-	Ca[14C]O[18O]2(s) -19.63    -11.94    7.69  Ca[14C]O[18O]2
-	CaC[18O]3(s)     -8.07      0.09    8.16  CaC[18O]3
-	CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
-	CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
-	Calcite          -0.01     -8.49   -8.48  CaCO3
-	CH4(g)          -13.73    -16.59   -2.86  CH4
-	CO2(g)           -1.53     -3.00   -1.47  CO2
-	CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-	H2(g)            -9.49    -12.64   -3.15  H2
-	H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
-	H2O(g)           -1.51     -0.00    1.51  H2O
-	O2(g)           -64.20    -67.09   -2.89  O2
-	O[18O](g)       -66.90    -69.79   -2.89  O[18O]
-
-
-------------------
-End of simulation.
-------------------
-
--------------------------------------
-Reading input data for simulation 85.
--------------------------------------
-
-	USE solution 1	
-	USE solid_solution 1	
-	USE reaction 1	
-	SAVE solution 1	        
-	END	
------------------------------------------
-Beginning of batch-reaction calculations.
------------------------------------------
-
-Reaction step 1.
-
-Using solution 1.	Solution after simulation 84.
-Using solid solution assemblage 1.	With [14C]
-Using reaction 1.	
-
-Reaction 1.	
-
-	 5.000e-004 moles of the following reaction have been added:
-
-	                 Relative
-	Reactant            moles
-
-	CaCO2[18O](s)        0.00608
-	CaCO[18O]2(s)        0.00001
-	CaC[18O]3(s)         0.00000
-	Ca[13C]O2[18O](s)      0.00007
-	Ca[13C]O3(s)         0.01101
-	Ca[13C]O[18O]2(s)      0.00000
-	Ca[13C][18O]3(s)      0.00000
-	Calcite              0.98283
-
-	                 Relative
-	Element             moles
-	C                    0.98893
-	Ca                   1.00000
-	O                    2.99384
-	[13C]                0.01108
-	[18O]                0.00618
-
-----------------------------------User print-----------------------------------
-
-Calcite added:   3.9000e-002 
-
---------------------------------Solid solutions--------------------------------
-
-
-Solid solution                Component        Moles  Delta moles   Mole fract
-
-Calcite                                    5.00e-004
-                                Calcite    4.91e-004    4.91e-004    9.83e-001
-                          CaCO2[18O](s)    3.03e-006    3.03e-006    6.05e-003
-                          CaCO[18O]2(s)    6.21e-009    6.21e-009    1.24e-005
-                           CaC[18O]3(s)    4.25e-012    4.25e-012    8.50e-009
-                           Ca[13C]O3(s)    5.51e-006    5.51e-006    1.10e-002
-                      Ca[13C]O2[18O](s)    3.39e-008    3.39e-008    6.78e-005
-                      Ca[13C]O[18O]2(s)    6.96e-011    6.96e-011    1.39e-007
-                       Ca[13C][18O]3(s)    4.76e-014    4.76e-014    9.52e-011
-                           Ca[14C]O3(s)    8.54e-019    8.54e-019    1.71e-015
-                      Ca[14C]O2[18O](s)    5.26e-021    5.26e-021    1.05e-017
-                      Ca[14C]O[18O]2(s)    1.08e-023    1.08e-023    2.16e-020
-                       Ca[14C][18O]3(s)    7.38e-027    6.38e-027    1.48e-023
-
---------------------------------Isotope Ratios---------------------------------
-
-            Isotope Ratio	       Ratio	    Input Units
-
-     R(18O)              	1.99520e-003	        -4.9854  permil    
-     R(13C)              	1.11643e-002	        -1.4192  permil    
-     R(14C)              	1.72551e-015	        0.14674  pmc       
-     R(18O) H2O(l)       	1.99520e-003	        -4.9869  permil    
-     R(18O) OH-          	1.92123e-003	        -41.874  permil    
-     R(18O) H3O+         	2.04134e-003	         18.021  permil    
-     R(13C) CO2(aq)      	1.10844e-002	        -8.5657  permil    
-     R(14C) CO2(aq)      	1.70089e-015	        0.14465  pmc       
-     R(18O) CO2(aq)      	2.07917e-003	         36.887  permil    
-     R(18O) HCO3-        	1.99520e-003	        -4.9869  permil    
-     R(13C) HCO3-        	1.11809e-002	       0.059689  permil    
-     R(14C) HCO3-        	1.73061e-015	        0.14717  pmc       
-     R(18O) CO3-2        	1.99520e-003	        -4.9869  permil    
-     R(13C) CO3-2        	1.11648e-002	        -1.3755  permil    
-     R(14C) CO3-2        	1.72565e-015	        0.14675  pmc       
-     R(13C) CH4(aq)      	1.10844e-002	        -8.5657  permil    
-     R(14C) CH4(aq)      	1.70089e-015	        0.14465  pmc       
-     R(18O) Calcite      	2.05264e-003	          23.66  permil    
-     R(13C) Calcite      	1.12030e-002	         2.0405  permil    
-     R(14C) Calcite      	1.73747e-015	        0.14776  pmc       
-
---------------------------------Isotope Alphas---------------------------------
-
-                                                              1000ln(Alpha)
-                                                         ----------------------
-     Isotope Ratio                   Solution alpha      Solution        25.0 C
-
-Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
-Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
-Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1   -4.774e-012             0
-Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
-Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1  -1.6709e-009             0
-Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
-Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
-Alpha 13C CH4(aq)/CO2(aq)                         1   8.8818e-013             0
-Alpha 14C CH4(aq)/CO2(aq)                         1   6.8834e-012             0
-Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
-Alpha 13C Calcite/CO2(aq)                    1.0107        10.641        10.641
-Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	C                5.840e-003  5.823e-003
-	Ca               2.451e-003  2.444e-003
-	[13C]            6.520e-005  6.501e-005
-	[14C]            1.008e-017  1.005e-017
-	[18O]            1.109e-001  1.106e-001
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   6.989      Charge balance
-                                       pe  =  -2.204      Adjusted to redox equilibrium
-                        Activity of water  =   0.998
-                           Ionic strength  =  7.138e-003
-                       Mass of water (kg)  =  9.971e-001
-                 Total alkalinity (eq/kg)  =  4.902e-003
-                       Total CO2 (mol/kg)  =  5.840e-003
-                      Temperature (deg C)  =  25.00
-                  Electrical balance (eq)  = -2.639e-015
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  20
-                                  Total H  = 1.110126e+002
-                                  Total O  = 5.540996e+001
-
-----------------------------Distribution of species----------------------------
-
-                                               Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
-
-   H3O+           1.111e-007  1.027e-007    -6.954    -6.989    -0.034     (0)  
-   OH-            1.063e-007  9.713e-008    -6.973    -7.013    -0.039     (0)  
-   H2O            5.556e+001  9.980e-001     1.745    -0.001     0.000     18.07
-C(-4)        1.315e-017
-   CH4            1.315e-017  1.318e-017   -16.881   -16.880     0.001     (0)  
-C(4)         5.840e-003
-   HCO3-          4.703e-003  4.303e-003    -2.328    -2.366    -0.039     (0)  
-   CO2            9.958e-004  9.974e-004    -3.002    -3.001     0.001     (0)  
-   CaHCO3+        9.932e-005  9.111e-005    -4.003    -4.040    -0.037     (0)  
-   HCO[18O]O-     9.384e-006  8.585e-006    -5.028    -5.066    -0.039     (0)  
-   HCO2[18O]-     9.384e-006  8.585e-006    -5.028    -5.066    -0.039     (0)  
-   HC[18O]O2-     9.384e-006  8.585e-006    -5.028    -5.066    -0.039     (0)  
-   CaCO3          5.460e-006  5.469e-006    -5.263    -5.262     0.001     (0)  
-   CO[18O]        4.141e-006  4.148e-006    -5.383    -5.382     0.001     (0)  
-   CO3-2          2.801e-006  1.962e-006    -5.553    -5.707    -0.155     (0)  
-   CaHCO2[18O]+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaCO2[18O]     3.268e-008  3.274e-008    -7.486    -7.485     0.001     (0)  
-   HC[18O]O[18O]-  1.872e-008  1.713e-008    -7.728    -7.766    -0.039     (0)  
-   HCO[18O]2-     1.872e-008  1.713e-008    -7.728    -7.766    -0.039     (0)  
-   HC[18O]2O-     1.872e-008  1.713e-008    -7.728    -7.766    -0.039     (0)  
-   CO2[18O]-2     1.677e-008  1.175e-008    -7.776    -7.930    -0.155     (0)  
-Ca           2.451e-003
-   Ca+2           2.345e-003  1.659e-003    -2.630    -2.780    -0.150     (0)  
-   CaHCO3+        9.932e-005  9.111e-005    -4.003    -4.040    -0.037     (0)  
-   CaCO3          5.460e-006  5.469e-006    -5.263    -5.262     0.001     (0)  
-   CaH[13C]O3+    1.110e-006  1.019e-006    -5.954    -5.992    -0.037     (0)  
-   CaHCO2[18O]+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   Ca[13C]O3      6.097e-008  6.107e-008    -7.215    -7.214     0.001     (0)  
-   CaCO2[18O]     3.268e-008  3.274e-008    -7.486    -7.485     0.001     (0)  
-H(0)         3.824e-013
-   H2             1.912e-013  1.915e-013   -12.718   -12.718     0.001     (0)  
-O(0)         0.000e+000
-   O2             0.000e+000  0.000e+000   -66.947   -66.946     0.001     (0)  
-   O[18O]         0.000e+000  0.000e+000   -69.346   -69.345     0.001     (0)  
-[13C](-4)    1.458e-019
-   [13C]H4        1.458e-019  1.461e-019   -18.836   -18.835     0.001     (0)  
-[13C](4)     6.520e-005
-   H[13C]O3-      5.259e-005  4.811e-005    -4.279    -4.318    -0.039     (0)  
-   [13C]O2        1.104e-005  1.106e-005    -4.957    -4.956     0.001     (0)  
-   CaH[13C]O3+    1.110e-006  1.019e-006    -5.954    -5.992    -0.037     (0)  
-   H[13C]O[18O]O-  1.049e-007  9.599e-008    -6.979    -7.018    -0.039     (0)  
-   H[13C]O2[18O]-  1.049e-007  9.599e-008    -6.979    -7.018    -0.039     (0)  
-   H[13C][18O]O2-  1.049e-007  9.599e-008    -6.979    -7.018    -0.039     (0)  
-   Ca[13C]O3      6.097e-008  6.107e-008    -7.215    -7.214     0.001     (0)  
-   [13C]O[18O]    4.590e-008  4.597e-008    -7.338    -7.337     0.001     (0)  
-   [13C]O3-2      3.127e-008  2.191e-008    -7.505    -7.659    -0.155     (0)  
-   CaH[13C]O2[18O]+  2.216e-009  2.032e-009    -8.654    -8.692    -0.037     (0)  
-   CaH[13C]O[18O]O+  2.216e-009  2.032e-009    -8.654    -8.692    -0.037     (0)  
-   CaH[13C][18O]O2+  2.216e-009  2.032e-009    -8.654    -8.692    -0.037     (0)  
-   Ca[13C]O2[18O]  3.649e-010  3.655e-010    -9.438    -9.437     0.001     (0)  
-   H[13C][18O]O[18O]-  2.093e-010  1.915e-010    -9.679    -9.718    -0.039     (0)  
-   H[13C][18O]2O-  2.093e-010  1.915e-010    -9.679    -9.718    -0.039     (0)  
-   H[13C]O[18O]2-  2.093e-010  1.915e-010    -9.679    -9.718    -0.039     (0)  
-   [13C]O2[18O]-2  1.872e-010  1.311e-010    -9.728    -9.882    -0.155     (0)  
-[14C](-4)    2.238e-032
-   [14C]H4        2.238e-032  2.241e-032   -31.650   -31.650     0.001     (0)  
-[14C](4)     1.008e-017
-   H[14C]O3-      8.140e-018  7.447e-018   -17.089   -17.128    -0.039     (0)  
-   [14C]O2        1.694e-018  1.697e-018   -17.771   -17.770     0.001     (0)  
-   CaH[14C]O3+    1.719e-019  1.577e-019   -18.765   -18.802    -0.037     (0)  
-   H[14C][18O]O2-  1.624e-020  1.486e-020   -19.789   -19.828    -0.039     (0)  
-   H[14C]O[18O]O-  1.624e-020  1.486e-020   -19.789   -19.828    -0.039     (0)  
-   H[14C]O2[18O]-  1.624e-020  1.486e-020   -19.789   -19.828    -0.039     (0)  
-   Ca[14C]O3      9.423e-021  9.438e-021   -20.026   -20.025     0.001     (0)  
-   [14C]O[18O]    7.043e-021  7.055e-021   -20.152   -20.152     0.001     (0)  
-   [14C]O3-2      4.834e-021  3.386e-021   -20.316   -20.470    -0.155     (0)  
-   CaH[14C]O2[18O]+  3.429e-022  3.146e-022   -21.465   -21.502    -0.037     (0)  
-   CaH[14C][18O]O2+  3.429e-022  3.146e-022   -21.465   -21.502    -0.037     (0)  
-   CaH[14C]O[18O]O+  3.429e-022  3.146e-022   -21.465   -21.502    -0.037     (0)  
-   Ca[14C]O2[18O]  5.640e-023  5.649e-023   -22.249   -22.248     0.001     (0)  
-   H[14C][18O]2O-  3.240e-023  2.964e-023   -22.489   -22.528    -0.039     (0)  
-   H[14C][18O]O[18O]-  3.240e-023  2.964e-023   -22.489   -22.528    -0.039     (0)  
-   H[14C]O[18O]2-  3.240e-023  2.964e-023   -22.489   -22.528    -0.039     (0)  
-   [14C]O2[18O]-2  2.893e-023  2.027e-023   -22.539   -22.693    -0.155     (0)  
-[18O](-2)    1.109e-001
-   H2[18O]        1.108e-001  1.991e-003    -0.955    -2.701    -1.746     (0)  
-   HCO2[18O]-     9.384e-006  8.585e-006    -5.028    -5.066    -0.039     (0)  
-   HC[18O]O2-     9.384e-006  8.585e-006    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-     9.384e-006  8.585e-006    -5.028    -5.066    -0.039     (0)  
-   CO[18O]        4.141e-006  4.148e-006    -5.383    -5.382     0.001     (0)  
-   CaHCO2[18O]+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-[18O](0)     0.000e+000
-   O[18O]         0.000e+000  0.000e+000   -69.346   -69.345     0.001     (0)  
-   [18O]2         0.000e+000  0.000e+000   -72.347   -72.346     0.001     (0)  
-
-------------------------------Saturation indices-------------------------------
-
-	Phase               SI   log IAP   log K(298 K,   1 atm)
-
-	[13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
-	[13C]H4(g)      -15.98    -18.84   -2.86  [13C]H4
-	[13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
-	[13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
-	[14C][18O]2(g)  -21.67    -23.17   -1.50  [14C][18O]2
-	[14C]H4(g)      -28.79    -31.65   -2.86  [14C]H4
-	[14C]O2(g)      -16.30    -17.77   -1.47  [14C]O2
-	[14C]O[18O](g)  -18.68    -20.47   -1.79  [14C]O[18O]
-	[18O]2(g)       -70.06    -72.35   -2.29  [18O]2
-	C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
-	Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
-	Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
-	Ca[13C]O3(s)     -1.96      6.24    8.20  Ca[13C]O3
-	Ca[13C]O[18O]2(s)  -6.86      0.84    7.69  Ca[13C]O[18O]2
-	Ca[14C][18O]3(s) -22.83    -14.68    8.15  Ca[14C][18O]3
-	Ca[14C]O2[18O](s) -16.98     -9.28    7.70  Ca[14C]O2[18O]
-	Ca[14C]O3(s)    -14.77     -6.58    8.19  Ca[14C]O3
-	Ca[14C]O[18O]2(s) -19.67    -11.98    7.69  Ca[14C]O[18O]2
-	CaC[18O]3(s)     -8.07      0.09    8.16  CaC[18O]3
-	CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
-	CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
-	Calcite          -0.01     -8.49   -8.48  CaCO3
-	CH4(g)          -14.02    -16.88   -2.86  CH4
-	CO2(g)           -1.53     -3.00   -1.47  CO2
-	CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-	H2(g)            -9.57    -12.72   -3.15  H2
-	H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
-	H2O(g)           -1.51     -0.00    1.51  H2O
-	O2(g)           -64.05    -66.95   -2.89  O2
-	O[18O](g)       -66.75    -69.65   -2.89  O[18O]
-
-
-------------------
-End of simulation.
-------------------
-
--------------------------------------
-Reading input data for simulation 86.
--------------------------------------
-
-	USE solution 1	
-	USE solid_solution 1	
-	USE reaction 1	
-	SAVE solution 1	        
-	END	
------------------------------------------
-Beginning of batch-reaction calculations.
------------------------------------------
-
-Reaction step 1.
-
-Using solution 1.	Solution after simulation 85.
-Using solid solution assemblage 1.	With [14C]
-Using reaction 1.	
-
-Reaction 1.	
-
-	 5.000e-004 moles of the following reaction have been added:
-
-	                 Relative
-	Reactant            moles
-
-	CaCO2[18O](s)        0.00608
-	CaCO[18O]2(s)        0.00001
-	CaC[18O]3(s)         0.00000
-	Ca[13C]O2[18O](s)      0.00007
-	Ca[13C]O3(s)         0.01101
-	Ca[13C]O[18O]2(s)      0.00000
-	Ca[13C][18O]3(s)      0.00000
-	Calcite              0.98283
-
-	                 Relative
-	Element             moles
-	C                    0.98893
-	Ca                   1.00000
-	O                    2.99384
-	[13C]                0.01108
-	[18O]                0.00618
-
-----------------------------------User print-----------------------------------
-
-Calcite added:   3.9500e-002 
-
---------------------------------Solid solutions--------------------------------
-
-
-Solid solution                Component        Moles  Delta moles   Mole fract
-
-Calcite                                    5.00e-004
-                                Calcite    4.91e-004    4.91e-004    9.83e-001
-                          CaCO2[18O](s)    3.03e-006    3.03e-006    6.05e-003
-                          CaCO[18O]2(s)    6.21e-009    6.21e-009    1.24e-005
-                           CaC[18O]3(s)    4.25e-012    4.25e-012    8.50e-009
-                           Ca[13C]O3(s)    5.51e-006    5.51e-006    1.10e-002
-                      Ca[13C]O2[18O](s)    3.39e-008    3.39e-008    6.78e-005
-                      Ca[13C]O[18O]2(s)    6.96e-011    6.96e-011    1.39e-007
-                       Ca[13C][18O]3(s)    4.76e-014    4.76e-014    9.52e-011
-                           Ca[14C]O3(s)    7.87e-019    7.87e-019    1.57e-015
-                      Ca[14C]O2[18O](s)    4.84e-021    4.84e-021    9.69e-018
-                      Ca[14C]O[18O]2(s)    9.94e-024    9.94e-024    1.99e-020
-                       Ca[14C][18O]3(s)    6.80e-027    5.80e-027    1.36e-023
-
---------------------------------Isotope Ratios---------------------------------
-
-            Isotope Ratio	       Ratio	    Input Units
-
-     R(18O)              	1.99520e-003	        -4.9853  permil    
-     R(13C)              	1.11644e-002	        -1.4168  permil    
-     R(14C)              	1.58959e-015	        0.13518  pmc       
-     R(18O) H2O(l)       	1.99520e-003	        -4.9868  permil    
-     R(18O) OH-          	1.92123e-003	        -41.874  permil    
-     R(18O) H3O+         	2.04134e-003	         18.021  permil    
-     R(13C) CO2(aq)      	1.10845e-002	        -8.5632  permil    
-     R(14C) CO2(aq)      	1.56690e-015	        0.13325  pmc       
-     R(18O) CO2(aq)      	2.07917e-003	         36.887  permil    
-     R(18O) HCO3-        	1.99520e-003	        -4.9868  permil    
-     R(13C) HCO3-        	1.11809e-002	       0.062153  permil    
-     R(14C) HCO3-        	1.59429e-015	        0.13558  pmc       
-     R(18O) CO3-2        	1.99520e-003	        -4.9868  permil    
-     R(13C) CO3-2        	1.11648e-002	         -1.373  permil    
-     R(14C) CO3-2        	1.58971e-015	        0.13519  pmc       
-     R(13C) CH4(aq)      	1.10845e-002	        -8.5632  permil    
-     R(14C) CH4(aq)      	1.56690e-015	        0.13325  pmc       
-     R(18O) Calcite      	2.05264e-003	          23.66  permil    
-     R(13C) Calcite      	1.12030e-002	         2.0429  permil    
-     R(14C) Calcite      	1.60061e-015	        0.13612  pmc       
-
---------------------------------Isotope Alphas---------------------------------
-
-                                                              1000ln(Alpha)
-                                                         ----------------------
-     Isotope Ratio                   Solution alpha      Solution        25.0 C
-
-Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
-Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
-Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1  -4.4409e-013             0
-Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
-Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1   -1.605e-009             0
-Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
-Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
-Alpha 13C CH4(aq)/CO2(aq)                         1  -1.1102e-013             0
-Alpha 14C CH4(aq)/CO2(aq)                         1  -4.1078e-012             0
-Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
-Alpha 13C Calcite/CO2(aq)                    1.0107        10.641        10.641
-Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	C                5.840e-003  5.823e-003
-	Ca               2.451e-003  2.444e-003
-	[13C]            6.520e-005  6.501e-005
-	[14C]            9.283e-018  9.256e-018
-	[18O]            1.109e-001  1.106e-001
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   6.989      Charge balance
-                                       pe  =  -2.219      Adjusted to redox equilibrium
-                        Activity of water  =   0.998
-                           Ionic strength  =  7.138e-003
-                       Mass of water (kg)  =  9.971e-001
-                 Total alkalinity (eq/kg)  =  4.902e-003
-                       Total CO2 (mol/kg)  =  5.840e-003
-                      Temperature (deg C)  =  25.00
-                  Electrical balance (eq)  = -2.637e-015
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  26
-                                  Total H  = 1.110126e+002
-                                  Total O  = 5.540996e+001
-
-----------------------------Distribution of species----------------------------
-
-                                               Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
-
-   H3O+           1.111e-007  1.027e-007    -6.954    -6.989    -0.034     (0)  
-   OH-            1.063e-007  9.713e-008    -6.973    -7.013    -0.039     (0)  
-   H2O            5.556e+001  9.980e-001     1.745    -0.001     0.000     18.07
-C(-4)        1.749e-017
-   CH4            1.749e-017  1.751e-017   -16.757   -16.757     0.001     (0)  
-C(4)         5.840e-003
-   HCO3-          4.703e-003  4.303e-003    -2.328    -2.366    -0.039     (0)  
-   CO2            9.958e-004  9.974e-004    -3.002    -3.001     0.001     (0)  
-   CaHCO3+        9.932e-005  9.111e-005    -4.003    -4.040    -0.037     (0)  
-   HCO2[18O]-     9.384e-006  8.585e-006    -5.028    -5.066    -0.039     (0)  
-   HC[18O]O2-     9.384e-006  8.585e-006    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-     9.384e-006  8.585e-006    -5.028    -5.066    -0.039     (0)  
-   CaCO3          5.460e-006  5.469e-006    -5.263    -5.262     0.001     (0)  
-   CO[18O]        4.141e-006  4.148e-006    -5.383    -5.382     0.001     (0)  
-   CO3-2          2.801e-006  1.962e-006    -5.553    -5.707    -0.155     (0)  
-   CaHCO2[18O]+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaCO2[18O]     3.268e-008  3.274e-008    -7.486    -7.485     0.001     (0)  
-   HC[18O]O[18O]-  1.872e-008  1.713e-008    -7.728    -7.766    -0.039     (0)  
-   HCO[18O]2-     1.872e-008  1.713e-008    -7.728    -7.766    -0.039     (0)  
-   HC[18O]2O-     1.872e-008  1.713e-008    -7.728    -7.766    -0.039     (0)  
-   CO2[18O]-2     1.677e-008  1.175e-008    -7.776    -7.930    -0.155     (0)  
-Ca           2.451e-003
-   Ca+2           2.345e-003  1.659e-003    -2.630    -2.780    -0.150     (0)  
-   CaHCO3+        9.932e-005  9.111e-005    -4.003    -4.040    -0.037     (0)  
-   CaCO3          5.460e-006  5.469e-006    -5.263    -5.262     0.001     (0)  
-   CaH[13C]O3+    1.110e-006  1.019e-006    -5.954    -5.992    -0.037     (0)  
-   CaHCO2[18O]+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   Ca[13C]O3      6.097e-008  6.107e-008    -7.215    -7.214     0.001     (0)  
-   CaCO2[18O]     3.268e-008  3.274e-008    -7.486    -7.485     0.001     (0)  
-H(0)         4.106e-013
-   H2             2.053e-013  2.056e-013   -12.688   -12.687     0.001     (0)  
-O(0)         0.000e+000
-   O2             0.000e+000  0.000e+000   -67.009   -67.008     0.001     (0)  
-   O[18O]         0.000e+000  0.000e+000   -69.408   -69.407     0.001     (0)  
-[13C](-4)    1.938e-019
-   [13C]H4        1.938e-019  1.941e-019   -18.713   -18.712     0.001     (0)  
-[13C](4)     6.520e-005
-   H[13C]O3-      5.259e-005  4.811e-005    -4.279    -4.318    -0.039     (0)  
-   [13C]O2        1.104e-005  1.106e-005    -4.957    -4.956     0.001     (0)  
-   CaH[13C]O3+    1.110e-006  1.019e-006    -5.954    -5.992    -0.037     (0)  
-   H[13C]O2[18O]-  1.049e-007  9.599e-008    -6.979    -7.018    -0.039     (0)  
-   H[13C][18O]O2-  1.049e-007  9.599e-008    -6.979    -7.018    -0.039     (0)  
-   H[13C]O[18O]O-  1.049e-007  9.599e-008    -6.979    -7.018    -0.039     (0)  
-   Ca[13C]O3      6.097e-008  6.107e-008    -7.215    -7.214     0.001     (0)  
-   [13C]O[18O]    4.590e-008  4.597e-008    -7.338    -7.337     0.001     (0)  
-   [13C]O3-2      3.127e-008  2.191e-008    -7.505    -7.659    -0.155     (0)  
-   CaH[13C]O[18O]O+  2.216e-009  2.032e-009    -8.654    -8.692    -0.037     (0)  
-   CaH[13C][18O]O2+  2.216e-009  2.032e-009    -8.654    -8.692    -0.037     (0)  
-   CaH[13C]O2[18O]+  2.216e-009  2.032e-009    -8.654    -8.692    -0.037     (0)  
-   Ca[13C]O2[18O]  3.649e-010  3.655e-010    -9.438    -9.437     0.001     (0)  
-   H[13C][18O]O[18O]-  2.093e-010  1.915e-010    -9.679    -9.718    -0.039     (0)  
-   H[13C][18O]2O-  2.093e-010  1.915e-010    -9.679    -9.718    -0.039     (0)  
-   H[13C]O[18O]2-  2.093e-010  1.915e-010    -9.679    -9.718    -0.039     (0)  
-   [13C]O2[18O]-2  1.872e-010  1.311e-010    -9.728    -9.882    -0.155     (0)  
-[14C](-4)    2.740e-032
-   [14C]H4        2.740e-032  2.744e-032   -31.562   -31.562     0.001     (0)  
-[14C](4)     9.283e-018
-   H[14C]O3-      7.499e-018  6.860e-018   -17.125   -17.164    -0.039     (0)  
-   [14C]O2        1.560e-018  1.563e-018   -17.807   -17.806     0.001     (0)  
-   CaH[14C]O3+    1.583e-019  1.453e-019   -18.800   -18.838    -0.037     (0)  
-   H[14C][18O]O2-  1.496e-020  1.369e-020   -19.825   -19.864    -0.039     (0)  
-   H[14C]O[18O]O-  1.496e-020  1.369e-020   -19.825   -19.864    -0.039     (0)  
-   H[14C]O2[18O]-  1.496e-020  1.369e-020   -19.825   -19.864    -0.039     (0)  
-   Ca[14C]O3      8.681e-021  8.695e-021   -20.061   -20.061     0.001     (0)  
-   [14C]O[18O]    6.488e-021  6.499e-021   -20.188   -20.187     0.001     (0)  
-   [14C]O3-2      4.453e-021  3.120e-021   -20.351   -20.506    -0.155     (0)  
-   CaH[14C]O2[18O]+  3.159e-022  2.898e-022   -21.500   -21.538    -0.037     (0)  
-   CaH[14C][18O]O2+  3.159e-022  2.898e-022   -21.500   -21.538    -0.037     (0)  
-   CaH[14C]O[18O]O+  3.159e-022  2.898e-022   -21.500   -21.538    -0.037     (0)  
-   Ca[14C]O2[18O]  5.196e-023  5.204e-023   -22.284   -22.284     0.001     (0)  
-   H[14C][18O]O[18O]-  2.985e-023  2.731e-023   -22.525   -22.564    -0.039     (0)  
-   H[14C]O[18O]2-  2.985e-023  2.731e-023   -22.525   -22.564    -0.039     (0)  
-   H[14C][18O]2O-  2.985e-023  2.731e-023   -22.525   -22.564    -0.039     (0)  
-   [14C]O2[18O]-2  2.665e-023  1.867e-023   -22.574   -22.729    -0.155     (0)  
-[18O](-2)    1.109e-001
-   H2[18O]        1.108e-001  1.991e-003    -0.955    -2.701    -1.746     (0)  
-   HCO2[18O]-     9.384e-006  8.585e-006    -5.028    -5.066    -0.039     (0)  
-   HC[18O]O2-     9.384e-006  8.585e-006    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-     9.384e-006  8.585e-006    -5.028    -5.066    -0.039     (0)  
-   CO[18O]        4.141e-006  4.148e-006    -5.383    -5.382     0.001     (0)  
-   CaHCO2[18O]+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-[18O](0)     0.000e+000
-   O[18O]         0.000e+000  0.000e+000   -69.408   -69.407     0.001     (0)  
-   [18O]2         0.000e+000  0.000e+000   -72.409   -72.408     0.001     (0)  
-
-------------------------------Saturation indices-------------------------------
-
-	Phase               SI   log IAP   log K(298 K,   1 atm)
-
-	[13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
-	[13C]H4(g)      -15.85    -18.71   -2.86  [13C]H4
-	[13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
-	[13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
-	[14C][18O]2(g)  -21.70    -23.21   -1.50  [14C][18O]2
-	[14C]H4(g)      -28.70    -31.56   -2.86  [14C]H4
-	[14C]O2(g)      -16.34    -17.81   -1.47  [14C]O2
-	[14C]O[18O](g)  -18.72    -20.51   -1.79  [14C]O[18O]
-	[18O]2(g)       -70.12    -72.41   -2.29  [18O]2
-	C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
-	Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
-	Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
-	Ca[13C]O3(s)     -1.96      6.24    8.20  Ca[13C]O3
-	Ca[13C]O[18O]2(s)  -6.86      0.84    7.69  Ca[13C]O[18O]2
-	Ca[14C][18O]3(s) -22.87    -14.71    8.15  Ca[14C][18O]3
-	Ca[14C]O2[18O](s) -17.01     -9.31    7.70  Ca[14C]O2[18O]
-	Ca[14C]O3(s)    -14.80     -6.61    8.19  Ca[14C]O3
-	Ca[14C]O[18O]2(s) -19.70    -12.01    7.69  Ca[14C]O[18O]2
-	CaC[18O]3(s)     -8.07      0.09    8.16  CaC[18O]3
-	CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
-	CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
-	Calcite          -0.01     -8.49   -8.48  CaCO3
-	CH4(g)          -13.90    -16.76   -2.86  CH4
-	CO2(g)           -1.53     -3.00   -1.47  CO2
-	CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-	H2(g)            -9.54    -12.69   -3.15  H2
-	H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
-	H2O(g)           -1.51     -0.00    1.51  H2O
-	O2(g)           -64.12    -67.01   -2.89  O2
-	O[18O](g)       -66.82    -69.71   -2.89  O[18O]
-
-
-------------------
-End of simulation.
-------------------
-
--------------------------------------
-Reading input data for simulation 87.
--------------------------------------
-
-	USE solution 1	
-	USE solid_solution 1	
-	USE reaction 1	
-	SAVE solution 1	        
-	END	
------------------------------------------
-Beginning of batch-reaction calculations.
------------------------------------------
-
-Reaction step 1.
-
-Using solution 1.	Solution after simulation 86.
-Using solid solution assemblage 1.	With [14C]
-Using reaction 1.	
-
-Reaction 1.	
-
-	 5.000e-004 moles of the following reaction have been added:
-
-	                 Relative
-	Reactant            moles
-
-	CaCO2[18O](s)        0.00608
-	CaCO[18O]2(s)        0.00001
-	CaC[18O]3(s)         0.00000
-	Ca[13C]O2[18O](s)      0.00007
-	Ca[13C]O3(s)         0.01101
-	Ca[13C]O[18O]2(s)      0.00000
-	Ca[13C][18O]3(s)      0.00000
-	Calcite              0.98283
-
-	                 Relative
-	Element             moles
-	C                    0.98893
-	Ca                   1.00000
-	O                    2.99384
-	[13C]                0.01108
-	[18O]                0.00618
-
-----------------------------------User print-----------------------------------
-
-Calcite added:   4.0000e-002 
-
---------------------------------Solid solutions--------------------------------
-
-
-Solid solution                Component        Moles  Delta moles   Mole fract
-
-Calcite                                    5.00e-004
-                                Calcite    4.91e-004    4.91e-004    9.83e-001
-                          CaCO2[18O](s)    3.03e-006    3.03e-006    6.05e-003
-                          CaCO[18O]2(s)    6.21e-009    6.21e-009    1.24e-005
-                           CaC[18O]3(s)    4.25e-012    4.25e-012    8.50e-009
-                           Ca[13C]O3(s)    5.51e-006    5.51e-006    1.10e-002
-                      Ca[13C]O2[18O](s)    3.39e-008    3.39e-008    6.78e-005
-                      Ca[13C]O[18O]2(s)    6.96e-011    6.96e-011    1.39e-007
-                       Ca[13C][18O]3(s)    4.76e-014    4.76e-014    9.52e-011
-                           Ca[14C]O3(s)    7.25e-019    7.25e-019    1.45e-015
-                      Ca[14C]O2[18O](s)    4.46e-021    4.46e-021    8.92e-018
-                      Ca[14C]O[18O]2(s)    9.16e-024    9.16e-024    1.83e-020
-                       Ca[14C][18O]3(s)    6.27e-027    5.27e-027    1.25e-023
-
---------------------------------Isotope Ratios---------------------------------
-
-            Isotope Ratio	       Ratio	    Input Units
-
-     R(18O)              	1.99520e-003	        -4.9851  permil    
-     R(13C)              	1.11644e-002	        -1.4145  permil    
-     R(14C)              	1.46437e-015	        0.12453  pmc       
-     R(18O) H2O(l)       	1.99520e-003	        -4.9866  permil    
-     R(18O) OH-          	1.92123e-003	        -41.874  permil    
-     R(18O) H3O+         	2.04134e-003	         18.021  permil    
-     R(13C) CO2(aq)      	1.10845e-002	         -8.561  permil    
-     R(14C) CO2(aq)      	1.44347e-015	        0.12276  pmc       
-     R(18O) CO2(aq)      	2.07917e-003	         36.888  permil    
-     R(18O) HCO3-        	1.99520e-003	        -4.9866  permil    
-     R(13C) HCO3-        	1.11809e-002	       0.064424  permil    
-     R(14C) HCO3-        	1.46870e-015	         0.1249  pmc       
-     R(18O) CO3-2        	1.99520e-003	        -4.9866  permil    
-     R(13C) CO3-2        	1.11649e-002	        -1.3708  permil    
-     R(14C) CO3-2        	1.46449e-015	        0.12454  pmc       
-     R(13C) CH4(aq)      	1.10845e-002	         -8.561  permil    
-     R(14C) CH4(aq)      	1.44347e-015	        0.12276  pmc       
-     R(18O) Calcite      	2.05264e-003	          23.66  permil    
-     R(13C) Calcite      	1.12031e-002	         2.0452  permil    
-     R(14C) Calcite      	1.47452e-015	         0.1254  pmc       
-
---------------------------------Isotope Alphas---------------------------------
-
-                                                              1000ln(Alpha)
-                                                         ----------------------
-     Isotope Ratio                   Solution alpha      Solution        25.0 C
-
-Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
-Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
-Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1  -5.6621e-012             0
-Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
-Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1  -1.6857e-009             0
-Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
-Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
-Alpha 13C CH4(aq)/CO2(aq)                         1  -8.8818e-013             0
-Alpha 14C CH4(aq)/CO2(aq)                         1   1.1102e-012             0
-Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
-Alpha 13C Calcite/CO2(aq)                    1.0107        10.641        10.641
-Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	C                5.840e-003  5.823e-003
-	Ca               2.451e-003  2.444e-003
-	[13C]            6.520e-005  6.501e-005
-	[14C]            8.552e-018  8.527e-018
-	[18O]            1.109e-001  1.106e-001
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   6.989      Charge balance
-                                       pe  =  -2.200      Adjusted to redox equilibrium
-                        Activity of water  =   0.998
-                           Ionic strength  =  7.138e-003
-                       Mass of water (kg)  =  9.971e-001
-                 Total alkalinity (eq/kg)  =  4.902e-003
-                       Total CO2 (mol/kg)  =  5.840e-003
-                      Temperature (deg C)  =  25.00
-                  Electrical balance (eq)  = -2.638e-015
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  24
-                                  Total H  = 1.110126e+002
-                                  Total O  = 5.540996e+001
-
-----------------------------Distribution of species----------------------------
-
-                                               Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
-
-   H3O+           1.111e-007  1.027e-007    -6.954    -6.989    -0.034     (0)  
-   OH-            1.063e-007  9.713e-008    -6.973    -7.013    -0.039     (0)  
-   H2O            5.556e+001  9.980e-001     1.745    -0.001     0.000     18.07
-C(-4)        1.228e-017
-   CH4            1.228e-017  1.230e-017   -16.911   -16.910     0.001     (0)  
-C(4)         5.840e-003
-   HCO3-          4.703e-003  4.303e-003    -2.328    -2.366    -0.039     (0)  
-   CO2            9.958e-004  9.974e-004    -3.002    -3.001     0.001     (0)  
-   CaHCO3+        9.932e-005  9.111e-005    -4.003    -4.040    -0.037     (0)  
-   HC[18O]O2-     9.384e-006  8.585e-006    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-     9.384e-006  8.585e-006    -5.028    -5.066    -0.039     (0)  
-   HCO2[18O]-     9.384e-006  8.585e-006    -5.028    -5.066    -0.039     (0)  
-   CaCO3          5.460e-006  5.469e-006    -5.263    -5.262     0.001     (0)  
-   CO[18O]        4.141e-006  4.148e-006    -5.383    -5.382     0.001     (0)  
-   CO3-2          2.801e-006  1.962e-006    -5.553    -5.707    -0.155     (0)  
-   CaHCO2[18O]+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaCO2[18O]     3.268e-008  3.274e-008    -7.486    -7.485     0.001     (0)  
-   HC[18O]O[18O]-  1.872e-008  1.713e-008    -7.728    -7.766    -0.039     (0)  
-   HCO[18O]2-     1.872e-008  1.713e-008    -7.728    -7.766    -0.039     (0)  
-   HC[18O]2O-     1.872e-008  1.713e-008    -7.728    -7.766    -0.039     (0)  
-   CO2[18O]-2     1.677e-008  1.175e-008    -7.776    -7.930    -0.155     (0)  
-Ca           2.451e-003
-   Ca+2           2.345e-003  1.659e-003    -2.630    -2.780    -0.150     (0)  
-   CaHCO3+        9.932e-005  9.111e-005    -4.003    -4.040    -0.037     (0)  
-   CaCO3          5.460e-006  5.469e-006    -5.263    -5.262     0.001     (0)  
-   CaH[13C]O3+    1.110e-006  1.019e-006    -5.954    -5.992    -0.037     (0)  
-   CaHCO2[18O]+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   Ca[13C]O3      6.097e-008  6.107e-008    -7.215    -7.214     0.001     (0)  
-   CaCO2[18O]     3.268e-008  3.274e-008    -7.486    -7.485     0.001     (0)  
-H(0)         3.759e-013
-   H2             1.880e-013  1.883e-013   -12.726   -12.725     0.001     (0)  
-O(0)         0.000e+000
-   O2             0.000e+000  0.000e+000   -66.932   -66.931     0.001     (0)  
-   O[18O]         0.000e+000  0.000e+000   -69.331   -69.330     0.001     (0)  
-[13C](-4)    1.361e-019
-   [13C]H4        1.361e-019  1.364e-019   -18.866   -18.865     0.001     (0)  
-[13C](4)     6.520e-005
-   H[13C]O3-      5.259e-005  4.811e-005    -4.279    -4.318    -0.039     (0)  
-   [13C]O2        1.104e-005  1.106e-005    -4.957    -4.956     0.001     (0)  
-   CaH[13C]O3+    1.110e-006  1.019e-006    -5.954    -5.992    -0.037     (0)  
-   H[13C][18O]O2-  1.049e-007  9.599e-008    -6.979    -7.018    -0.039     (0)  
-   H[13C]O[18O]O-  1.049e-007  9.599e-008    -6.979    -7.018    -0.039     (0)  
-   H[13C]O2[18O]-  1.049e-007  9.599e-008    -6.979    -7.018    -0.039     (0)  
-   Ca[13C]O3      6.097e-008  6.107e-008    -7.215    -7.214     0.001     (0)  
-   [13C]O[18O]    4.590e-008  4.597e-008    -7.338    -7.337     0.001     (0)  
-   [13C]O3-2      3.127e-008  2.191e-008    -7.505    -7.659    -0.155     (0)  
-   CaH[13C][18O]O2+  2.216e-009  2.033e-009    -8.654    -8.692    -0.037     (0)  
-   CaH[13C]O2[18O]+  2.216e-009  2.033e-009    -8.654    -8.692    -0.037     (0)  
-   CaH[13C]O[18O]O+  2.216e-009  2.033e-009    -8.654    -8.692    -0.037     (0)  
-   Ca[13C]O2[18O]  3.649e-010  3.655e-010    -9.438    -9.437     0.001     (0)  
-   H[13C][18O]O[18O]-  2.093e-010  1.915e-010    -9.679    -9.718    -0.039     (0)  
-   H[13C][18O]2O-  2.093e-010  1.915e-010    -9.679    -9.718    -0.039     (0)  
-   H[13C]O[18O]2-  2.093e-010  1.915e-010    -9.679    -9.718    -0.039     (0)  
-   [13C]O2[18O]-2  1.872e-010  1.311e-010    -9.728    -9.882    -0.155     (0)  
-[14C](-4)    1.773e-032
-   [14C]H4        1.773e-032  1.776e-032   -31.751   -31.751     0.001     (0)  
-[14C](4)     8.552e-018
-   H[14C]O3-      6.908e-018  6.320e-018   -17.161   -17.199    -0.039     (0)  
-   [14C]O2        1.437e-018  1.440e-018   -17.842   -17.842     0.001     (0)  
-   CaH[14C]O3+    1.459e-019  1.338e-019   -18.836   -18.874    -0.037     (0)  
-   H[14C][18O]O2-  1.378e-020  1.261e-020   -19.861   -19.899    -0.039     (0)  
-   H[14C]O[18O]O-  1.378e-020  1.261e-020   -19.861   -19.899    -0.039     (0)  
-   H[14C]O2[18O]-  1.378e-020  1.261e-020   -19.861   -19.899    -0.039     (0)  
-   Ca[14C]O3      7.997e-021  8.010e-021   -20.097   -20.096     0.001     (0)  
-   [14C]O[18O]    5.977e-021  5.987e-021   -20.224   -20.223     0.001     (0)  
-   [14C]O3-2      4.102e-021  2.874e-021   -20.387   -20.542    -0.155     (0)  
-   CaH[14C]O2[18O]+  2.910e-022  2.670e-022   -21.536   -21.574    -0.037     (0)  
-   CaH[14C][18O]O2+  2.910e-022  2.670e-022   -21.536   -21.574    -0.037     (0)  
-   CaH[14C]O[18O]O+  2.910e-022  2.670e-022   -21.536   -21.574    -0.037     (0)  
-   Ca[14C]O2[18O]  4.787e-023  4.794e-023   -22.320   -22.319     0.001     (0)  
-   H[14C]O[18O]2-  2.750e-023  2.516e-023   -22.561   -22.599    -0.039     (0)  
-   H[14C][18O]2O-  2.750e-023  2.516e-023   -22.561   -22.599    -0.039     (0)  
-   H[14C][18O]O[18O]-  2.750e-023  2.516e-023   -22.561   -22.599    -0.039     (0)  
-   [14C]O2[18O]-2  2.455e-023  1.720e-023   -22.610   -22.764    -0.155     (0)  
-[18O](-2)    1.109e-001
-   H2[18O]        1.108e-001  1.991e-003    -0.955    -2.701    -1.746     (0)  
-   HCO2[18O]-     9.384e-006  8.585e-006    -5.028    -5.066    -0.039     (0)  
-   HC[18O]O2-     9.384e-006  8.585e-006    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-     9.384e-006  8.585e-006    -5.028    -5.066    -0.039     (0)  
-   CO[18O]        4.141e-006  4.148e-006    -5.383    -5.382     0.001     (0)  
-   CaHCO2[18O]+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-[18O](0)     0.000e+000
-   O[18O]         0.000e+000  0.000e+000   -69.331   -69.330     0.001     (0)  
-   [18O]2         0.000e+000  0.000e+000   -72.332   -72.331     0.001     (0)  
-
-------------------------------Saturation indices-------------------------------
-
-	Phase               SI   log IAP   log K(298 K,   1 atm)
-
-	[13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
-	[13C]H4(g)      -16.01    -18.87   -2.86  [13C]H4
-	[13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
-	[13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
-	[14C][18O]2(g)  -21.74    -23.24   -1.50  [14C][18O]2
-	[14C]H4(g)      -28.89    -31.75   -2.86  [14C]H4
-	[14C]O2(g)      -16.37    -17.84   -1.47  [14C]O2
-	[14C]O[18O](g)  -18.75    -20.54   -1.79  [14C]O[18O]
-	[18O]2(g)       -70.04    -72.33   -2.29  [18O]2
-	C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
-	Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
-	Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
-	Ca[13C]O3(s)     -1.96      6.24    8.20  Ca[13C]O3
-	Ca[13C]O[18O]2(s)  -6.86      0.84    7.69  Ca[13C]O[18O]2
-	Ca[14C][18O]3(s) -22.90    -14.75    8.15  Ca[14C][18O]3
-	Ca[14C]O2[18O](s) -17.05     -9.35    7.70  Ca[14C]O2[18O]
-	Ca[14C]O3(s)    -14.84     -6.65    8.19  Ca[14C]O3
-	Ca[14C]O[18O]2(s) -19.74    -12.05    7.69  Ca[14C]O[18O]2
-	CaC[18O]3(s)     -8.07      0.09    8.16  CaC[18O]3
-	CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
-	CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
-	Calcite          -0.01     -8.49   -8.48  CaCO3
-	CH4(g)          -14.05    -16.91   -2.86  CH4
-	CO2(g)           -1.53     -3.00   -1.47  CO2
-	CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-	H2(g)            -9.58    -12.73   -3.15  H2
-	H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
-	H2O(g)           -1.51     -0.00    1.51  H2O
-	O2(g)           -64.04    -66.93   -2.89  O2
-	O[18O](g)       -66.74    -69.63   -2.89  O[18O]
-
-
-------------------
-End of simulation.
-------------------
-
--------------------------------------
-Reading input data for simulation 88.
--------------------------------------
-
-	USE solution 1	
-	USE solid_solution 1	
-	USE reaction 1	
-	SAVE solution 1	        
-	END	
------------------------------------------
-Beginning of batch-reaction calculations.
------------------------------------------
-
-Reaction step 1.
-
-Using solution 1.	Solution after simulation 87.
-Using solid solution assemblage 1.	With [14C]
-Using reaction 1.	
-
-Reaction 1.	
-
-	 5.000e-004 moles of the following reaction have been added:
-
-	                 Relative
-	Reactant            moles
-
-	CaCO2[18O](s)        0.00608
-	CaCO[18O]2(s)        0.00001
-	CaC[18O]3(s)         0.00000
-	Ca[13C]O2[18O](s)      0.00007
-	Ca[13C]O3(s)         0.01101
-	Ca[13C]O[18O]2(s)      0.00000
-	Ca[13C][18O]3(s)      0.00000
-	Calcite              0.98283
-
-	                 Relative
-	Element             moles
-	C                    0.98893
-	Ca                   1.00000
-	O                    2.99384
-	[13C]                0.01108
-	[18O]                0.00618
-
-----------------------------------User print-----------------------------------
-
-Calcite added:   4.0500e-002 
-
---------------------------------Solid solutions--------------------------------
-
-
-Solid solution                Component        Moles  Delta moles   Mole fract
-
-Calcite                                    5.00e-004
-                                Calcite    4.91e-004    4.91e-004    9.83e-001
-                          CaCO2[18O](s)    3.03e-006    3.03e-006    6.05e-003
-                          CaCO[18O]2(s)    6.21e-009    6.21e-009    1.24e-005
-                           CaC[18O]3(s)    4.25e-012    4.25e-012    8.50e-009
-                           Ca[13C]O3(s)    5.51e-006    5.51e-006    1.10e-002
-                      Ca[13C]O2[18O](s)    3.39e-008    3.39e-008    6.78e-005
-                      Ca[13C]O[18O]2(s)    6.96e-011    6.96e-011    1.39e-007
-                       Ca[13C][18O]3(s)    4.76e-014    4.76e-014    9.52e-011
-                           Ca[14C]O3(s)    6.68e-019    6.68e-019    1.34e-015
-                      Ca[14C]O2[18O](s)    4.11e-021    4.11e-021    8.22e-018
-                      Ca[14C]O[18O]2(s)    8.44e-024    8.44e-024    1.69e-020
-                       Ca[14C][18O]3(s)    5.77e-027    4.77e-027    1.15e-023
-
---------------------------------Isotope Ratios---------------------------------
-
-            Isotope Ratio	       Ratio	    Input Units
-
-     R(18O)              	1.99520e-003	         -4.985  permil    
-     R(13C)              	1.11644e-002	        -1.4124  permil    
-     R(14C)              	1.34902e-015	        0.11472  pmc       
-     R(18O) H2O(l)       	1.99520e-003	        -4.9865  permil    
-     R(18O) OH-          	1.92123e-003	        -41.874  permil    
-     R(18O) H3O+         	2.04134e-003	         18.021  permil    
-     R(13C) CO2(aq)      	1.10845e-002	        -8.5589  permil    
-     R(14C) CO2(aq)      	1.32977e-015	        0.11309  pmc       
-     R(18O) CO2(aq)      	2.07917e-003	         36.888  permil    
-     R(18O) HCO3-        	1.99520e-003	        -4.9865  permil    
-     R(13C) HCO3-        	1.11809e-002	       0.066516  permil    
-     R(14C) HCO3-        	1.35301e-015	        0.11506  pmc       
-     R(18O) CO3-2        	1.99520e-003	        -4.9865  permil    
-     R(13C) CO3-2        	1.11649e-002	        -1.3687  permil    
-     R(14C) CO3-2        	1.34913e-015	        0.11473  pmc       
-     R(13C) CH4(aq)      	1.10845e-002	        -8.5589  permil    
-     R(14C) CH4(aq)      	1.32977e-015	        0.11309  pmc       
-     R(18O) Calcite      	2.05264e-003	          23.66  permil    
-     R(13C) Calcite      	1.12031e-002	         2.0473  permil    
-     R(14C) Calcite      	1.35837e-015	        0.11552  pmc       
-
---------------------------------Isotope Alphas---------------------------------
-
-                                                              1000ln(Alpha)
-                                                         ----------------------
-     Isotope Ratio                   Solution alpha      Solution        25.0 C
-
-Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
-Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
-Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1  -2.4425e-012             0
-Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
-Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1  -1.6437e-009             0
-Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
-Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
-Alpha 13C CH4(aq)/CO2(aq)                         1   9.3259e-012             0
-Alpha 14C CH4(aq)/CO2(aq)                         1   1.7542e-011             0
-Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
-Alpha 13C Calcite/CO2(aq)                    1.0107        10.641        10.641
-Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	C                5.840e-003  5.823e-003
-	Ca               2.451e-003  2.444e-003
-	[13C]            6.520e-005  6.501e-005
-	[14C]            7.878e-018  7.855e-018
-	[18O]            1.109e-001  1.106e-001
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   6.989      Charge balance
-                                       pe  =  -2.179      Adjusted to redox equilibrium
-                        Activity of water  =   0.998
-                           Ionic strength  =  7.138e-003
-                       Mass of water (kg)  =  9.971e-001
-                 Total alkalinity (eq/kg)  =  4.902e-003
-                       Total CO2 (mol/kg)  =  5.840e-003
-                      Temperature (deg C)  =  25.00
-                  Electrical balance (eq)  = -2.638e-015
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  22
-                                  Total H  = 1.110126e+002
-                                  Total O  = 5.540996e+001
-
-----------------------------Distribution of species----------------------------
-
-                                               Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
-
-   H3O+           1.111e-007  1.027e-007    -6.954    -6.989    -0.034     (0)  
-   OH-            1.063e-007  9.713e-008    -6.973    -7.013    -0.039     (0)  
-   H2O            5.556e+001  9.980e-001     1.745    -0.001     0.000     18.07
-C(-4)        8.342e-018
-   CH4            8.342e-018  8.356e-018   -17.079   -17.078     0.001     (0)  
-C(4)         5.840e-003
-   HCO3-          4.703e-003  4.303e-003    -2.328    -2.366    -0.039     (0)  
-   CO2            9.958e-004  9.974e-004    -3.002    -3.001     0.001     (0)  
-   CaHCO3+        9.932e-005  9.111e-005    -4.003    -4.040    -0.037     (0)  
-   HCO[18O]O-     9.384e-006  8.585e-006    -5.028    -5.066    -0.039     (0)  
-   HCO2[18O]-     9.384e-006  8.585e-006    -5.028    -5.066    -0.039     (0)  
-   HC[18O]O2-     9.384e-006  8.585e-006    -5.028    -5.066    -0.039     (0)  
-   CaCO3          5.460e-006  5.469e-006    -5.263    -5.262     0.001     (0)  
-   CO[18O]        4.141e-006  4.148e-006    -5.383    -5.382     0.001     (0)  
-   CO3-2          2.801e-006  1.962e-006    -5.553    -5.707    -0.155     (0)  
-   CaHCO2[18O]+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaCO2[18O]     3.268e-008  3.274e-008    -7.486    -7.485     0.001     (0)  
-   HC[18O]O[18O]-  1.872e-008  1.713e-008    -7.728    -7.766    -0.039     (0)  
-   HCO[18O]2-     1.872e-008  1.713e-008    -7.728    -7.766    -0.039     (0)  
-   HC[18O]2O-     1.872e-008  1.713e-008    -7.728    -7.766    -0.039     (0)  
-   CO2[18O]-2     1.677e-008  1.175e-008    -7.776    -7.930    -0.155     (0)  
-Ca           2.451e-003
-   Ca+2           2.345e-003  1.659e-003    -2.630    -2.780    -0.150     (0)  
-   CaHCO3+        9.932e-005  9.111e-005    -4.003    -4.040    -0.037     (0)  
-   CaCO3          5.460e-006  5.469e-006    -5.263    -5.262     0.001     (0)  
-   CaH[13C]O3+    1.111e-006  1.019e-006    -5.954    -5.992    -0.037     (0)  
-   CaHCO2[18O]+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   Ca[13C]O3      6.097e-008  6.107e-008    -7.215    -7.214     0.001     (0)  
-   CaCO2[18O]     3.268e-008  3.274e-008    -7.486    -7.485     0.001     (0)  
-H(0)         3.413e-013
-   H2             1.706e-013  1.709e-013   -12.768   -12.767     0.001     (0)  
-O(0)         0.000e+000
-   O2             0.000e+000  0.000e+000   -66.848   -66.847     0.001     (0)  
-   O[18O]         0.000e+000  0.000e+000   -69.247   -69.246     0.001     (0)  
-[13C](-4)    9.247e-020
-   [13C]H4        9.247e-020  9.262e-020   -19.034   -19.033     0.001     (0)  
-[13C](4)     6.520e-005
-   H[13C]O3-      5.259e-005  4.811e-005    -4.279    -4.318    -0.039     (0)  
-   [13C]O2        1.104e-005  1.106e-005    -4.957    -4.956     0.001     (0)  
-   CaH[13C]O3+    1.111e-006  1.019e-006    -5.954    -5.992    -0.037     (0)  
-   H[13C]O[18O]O-  1.049e-007  9.599e-008    -6.979    -7.018    -0.039     (0)  
-   H[13C]O2[18O]-  1.049e-007  9.599e-008    -6.979    -7.018    -0.039     (0)  
-   H[13C][18O]O2-  1.049e-007  9.599e-008    -6.979    -7.018    -0.039     (0)  
-   Ca[13C]O3      6.097e-008  6.107e-008    -7.215    -7.214     0.001     (0)  
-   [13C]O[18O]    4.590e-008  4.597e-008    -7.338    -7.337     0.001     (0)  
-   [13C]O3-2      3.127e-008  2.191e-008    -7.505    -7.659    -0.155     (0)  
-   CaH[13C]O2[18O]+  2.216e-009  2.033e-009    -8.654    -8.692    -0.037     (0)  
-   CaH[13C]O[18O]O+  2.216e-009  2.033e-009    -8.654    -8.692    -0.037     (0)  
-   CaH[13C][18O]O2+  2.216e-009  2.033e-009    -8.654    -8.692    -0.037     (0)  
-   Ca[13C]O2[18O]  3.649e-010  3.655e-010    -9.438    -9.437     0.001     (0)  
-   H[13C][18O]O[18O]-  2.093e-010  1.915e-010    -9.679    -9.718    -0.039     (0)  
-   H[13C][18O]2O-  2.093e-010  1.915e-010    -9.679    -9.718    -0.039     (0)  
-   H[13C]O[18O]2-  2.093e-010  1.915e-010    -9.679    -9.718    -0.039     (0)  
-   [13C]O2[18O]-2  1.872e-010  1.311e-010    -9.728    -9.882    -0.155     (0)  
-[14C](-4)    1.109e-032
-   [14C]H4        1.109e-032  1.111e-032   -31.955   -31.954     0.001     (0)  
-[14C](4)     7.878e-018
-   H[14C]O3-      6.364e-018  5.822e-018   -17.196   -17.235    -0.039     (0)  
-   [14C]O2        1.324e-018  1.326e-018   -17.878   -17.877     0.001     (0)  
-   CaH[14C]O3+    1.344e-019  1.233e-019   -18.872   -18.909    -0.037     (0)  
-   H[14C][18O]O2-  1.270e-020  1.162e-020   -19.896   -19.935    -0.039     (0)  
-   H[14C]O[18O]O-  1.270e-020  1.162e-020   -19.896   -19.935    -0.039     (0)  
-   H[14C]O2[18O]-  1.270e-020  1.162e-020   -19.896   -19.935    -0.039     (0)  
-   Ca[14C]O3      7.367e-021  7.379e-021   -20.133   -20.132     0.001     (0)  
-   [14C]O[18O]    5.506e-021  5.515e-021   -20.259   -20.258     0.001     (0)  
-   [14C]O3-2      3.779e-021  2.647e-021   -20.423   -20.577    -0.155     (0)  
-   CaH[14C]O2[18O]+  2.681e-022  2.460e-022   -21.572   -21.609    -0.037     (0)  
-   CaH[14C][18O]O2+  2.681e-022  2.460e-022   -21.572   -21.609    -0.037     (0)  
-   CaH[14C]O[18O]O+  2.681e-022  2.460e-022   -21.572   -21.609    -0.037     (0)  
-   Ca[14C]O2[18O]  4.410e-023  4.417e-023   -22.356   -22.355     0.001     (0)  
-   H[14C][18O]2O-  2.533e-023  2.318e-023   -22.596   -22.635    -0.039     (0)  
-   H[14C][18O]O[18O]-  2.533e-023  2.318e-023   -22.596   -22.635    -0.039     (0)  
-   H[14C]O[18O]2-  2.533e-023  2.318e-023   -22.596   -22.635    -0.039     (0)  
-   [14C]O2[18O]-2  2.262e-023  1.585e-023   -22.646   -22.800    -0.155     (0)  
-[18O](-2)    1.109e-001
-   H2[18O]        1.108e-001  1.991e-003    -0.955    -2.701    -1.746     (0)  
-   HCO2[18O]-     9.384e-006  8.585e-006    -5.028    -5.066    -0.039     (0)  
-   HC[18O]O2-     9.384e-006  8.585e-006    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-     9.384e-006  8.585e-006    -5.028    -5.066    -0.039     (0)  
-   CO[18O]        4.141e-006  4.148e-006    -5.383    -5.382     0.001     (0)  
-   CaHCO2[18O]+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-[18O](0)     0.000e+000
-   O[18O]         0.000e+000  0.000e+000   -69.247   -69.246     0.001     (0)  
-   [18O]2         0.000e+000  0.000e+000   -72.248   -72.247     0.001     (0)  
-
-------------------------------Saturation indices-------------------------------
-
-	Phase               SI   log IAP   log K(298 K,   1 atm)
-
-	[13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
-	[13C]H4(g)      -16.17    -19.03   -2.86  [13C]H4
-	[13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
-	[13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
-	[14C][18O]2(g)  -21.77    -23.28   -1.50  [14C][18O]2
-	[14C]H4(g)      -29.09    -31.95   -2.86  [14C]H4
-	[14C]O2(g)      -16.41    -17.88   -1.47  [14C]O2
-	[14C]O[18O](g)  -18.79    -20.58   -1.79  [14C]O[18O]
-	[18O]2(g)       -69.96    -72.25   -2.29  [18O]2
-	C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
-	Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
-	Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
-	Ca[13C]O3(s)     -1.96      6.24    8.20  Ca[13C]O3
-	Ca[13C]O[18O]2(s)  -6.86      0.84    7.69  Ca[13C]O[18O]2
-	Ca[14C][18O]3(s) -22.94    -14.78    8.15  Ca[14C][18O]3
-	Ca[14C]O2[18O](s) -17.09     -9.38    7.70  Ca[14C]O2[18O]
-	Ca[14C]O3(s)    -14.87     -6.68    8.19  Ca[14C]O3
-	Ca[14C]O[18O]2(s) -19.77    -12.08    7.69  Ca[14C]O[18O]2
-	CaC[18O]3(s)     -8.07      0.09    8.16  CaC[18O]3
-	CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
-	CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
-	Calcite          -0.01     -8.49   -8.48  CaCO3
-	CH4(g)          -14.22    -17.08   -2.86  CH4
-	CO2(g)           -1.53     -3.00   -1.47  CO2
-	CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-	H2(g)            -9.62    -12.77   -3.15  H2
-	H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
-	H2O(g)           -1.51     -0.00    1.51  H2O
-	O2(g)           -63.95    -66.85   -2.89  O2
-	O[18O](g)       -66.65    -69.55   -2.89  O[18O]
-
-
-------------------
-End of simulation.
-------------------
-
--------------------------------------
-Reading input data for simulation 89.
--------------------------------------
-
-	USE solution 1	
-	USE solid_solution 1	
-	USE reaction 1	
-	SAVE solution 1	        
-	END	
------------------------------------------
-Beginning of batch-reaction calculations.
------------------------------------------
-
-Reaction step 1.
-
-Using solution 1.	Solution after simulation 88.
-Using solid solution assemblage 1.	With [14C]
-Using reaction 1.	
-
-Reaction 1.	
-
-	 5.000e-004 moles of the following reaction have been added:
-
-	                 Relative
-	Reactant            moles
-
-	CaCO2[18O](s)        0.00608
-	CaCO[18O]2(s)        0.00001
-	CaC[18O]3(s)         0.00000
-	Ca[13C]O2[18O](s)      0.00007
-	Ca[13C]O3(s)         0.01101
-	Ca[13C]O[18O]2(s)      0.00000
-	Ca[13C][18O]3(s)      0.00000
-	Calcite              0.98283
-
-	                 Relative
-	Element             moles
-	C                    0.98893
-	Ca                   1.00000
-	O                    2.99384
-	[13C]                0.01108
-	[18O]                0.00618
-
-----------------------------------User print-----------------------------------
-
-Calcite added:   4.1000e-002 
-
---------------------------------Solid solutions--------------------------------
-
-
-Solid solution                Component        Moles  Delta moles   Mole fract
-
-Calcite                                    5.00e-004
-                                Calcite    4.91e-004    4.91e-004    9.83e-001
-                          CaCO2[18O](s)    3.03e-006    3.03e-006    6.05e-003
-                          CaCO[18O]2(s)    6.21e-009    6.21e-009    1.24e-005
-                           CaC[18O]3(s)    4.25e-012    4.25e-012    8.50e-009
-                           Ca[13C]O3(s)    5.51e-006    5.51e-006    1.10e-002
-                      Ca[13C]O2[18O](s)    3.39e-008    3.39e-008    6.78e-005
-                      Ca[13C]O[18O]2(s)    6.96e-011    6.96e-011    1.39e-007
-                       Ca[13C][18O]3(s)    4.76e-014    4.76e-014    9.52e-011
-                           Ca[14C]O3(s)    6.15e-019    6.15e-019    1.23e-015
-                      Ca[14C]O2[18O](s)    3.79e-021    3.79e-021    7.57e-018
-                      Ca[14C]O[18O]2(s)    7.77e-024    7.77e-024    1.55e-020
-                       Ca[14C][18O]3(s)    5.32e-027    4.32e-027    1.06e-023
-
---------------------------------Isotope Ratios---------------------------------
-
-            Isotope Ratio	       Ratio	    Input Units
-
-     R(18O)              	1.99520e-003	        -4.9848  permil    
-     R(13C)              	1.11644e-002	        -1.4105  permil    
-     R(14C)              	1.24276e-015	        0.10569  pmc       
-     R(18O) H2O(l)       	1.99520e-003	        -4.9864  permil    
-     R(18O) OH-          	1.92123e-003	        -41.874  permil    
-     R(18O) H3O+         	2.04134e-003	         18.022  permil    
-     R(13C) CO2(aq)      	1.10845e-002	         -8.557  permil    
-     R(14C) CO2(aq)      	1.22502e-015	        0.10418  pmc       
-     R(18O) CO2(aq)      	2.07917e-003	         36.888  permil    
-     R(18O) HCO3-        	1.99520e-003	        -4.9864  permil    
-     R(13C) HCO3-        	1.11810e-002	       0.068444  permil    
-     R(14C) HCO3-        	1.24643e-015	          0.106  pmc       
-     R(18O) CO3-2        	1.99520e-003	        -4.9864  permil    
-     R(13C) CO3-2        	1.11649e-002	        -1.3667  permil    
-     R(14C) CO3-2        	1.24285e-015	        0.10569  pmc       
-     R(13C) CH4(aq)      	1.10845e-002	         -8.557  permil    
-     R(14C) CH4(aq)      	1.22502e-015	        0.10418  pmc       
-     R(18O) Calcite      	2.05264e-003	          23.66  permil    
-     R(13C) Calcite      	1.12031e-002	         2.0492  permil    
-     R(14C) Calcite      	1.25137e-015	        0.10642  pmc       
-
---------------------------------Isotope Alphas---------------------------------
-
-                                                              1000ln(Alpha)
-                                                         ----------------------
-     Isotope Ratio                   Solution alpha      Solution        25.0 C
-
-Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
-Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
-Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1   -5.218e-012             0
-Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
-Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1  -1.5926e-009             0
-Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
-Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
-Alpha 13C CH4(aq)/CO2(aq)                         1  -7.9936e-012             0
-Alpha 14C CH4(aq)/CO2(aq)                         1  -1.7764e-012             0
-Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
-Alpha 13C Calcite/CO2(aq)                    1.0107        10.641        10.641
-Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	C                5.840e-003  5.823e-003
-	Ca               2.451e-003  2.444e-003
-	[13C]            6.520e-005  6.501e-005
-	[14C]            7.257e-018  7.236e-018
-	[18O]            1.109e-001  1.106e-001
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   6.989      Charge balance
-                                       pe  =  -2.176      Adjusted to redox equilibrium
-                        Activity of water  =   0.998
-                           Ionic strength  =  7.138e-003
-                       Mass of water (kg)  =  9.971e-001
-                 Total alkalinity (eq/kg)  =  4.902e-003
-                       Total CO2 (mol/kg)  =  5.840e-003
-                      Temperature (deg C)  =  25.00
-                  Electrical balance (eq)  = -2.635e-015
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  29
-                                  Total H  = 1.110126e+002
-                                  Total O  = 5.540996e+001
-
-----------------------------Distribution of species----------------------------
-
-                                               Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
-
-   H3O+           1.111e-007  1.027e-007    -6.954    -6.989    -0.034     (0)  
-   OH-            1.063e-007  9.713e-008    -6.973    -7.013    -0.039     (0)  
-   H2O            5.556e+001  9.980e-001     1.745    -0.001     0.000     18.07
-C(-4)        7.929e-018
-   CH4            7.929e-018  7.942e-018   -17.101   -17.100     0.001     (0)  
-C(4)         5.840e-003
-   HCO3-          4.703e-003  4.303e-003    -2.328    -2.366    -0.039     (0)  
-   CO2            9.958e-004  9.974e-004    -3.002    -3.001     0.001     (0)  
-   CaHCO3+        9.932e-005  9.111e-005    -4.003    -4.040    -0.037     (0)  
-   HCO2[18O]-     9.384e-006  8.585e-006    -5.028    -5.066    -0.039     (0)  
-   HC[18O]O2-     9.384e-006  8.585e-006    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-     9.384e-006  8.585e-006    -5.028    -5.066    -0.039     (0)  
-   CaCO3          5.460e-006  5.469e-006    -5.263    -5.262     0.001     (0)  
-   CO[18O]        4.141e-006  4.148e-006    -5.383    -5.382     0.001     (0)  
-   CO3-2          2.801e-006  1.962e-006    -5.553    -5.707    -0.155     (0)  
-   CaHCO2[18O]+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaCO2[18O]     3.268e-008  3.274e-008    -7.486    -7.485     0.001     (0)  
-   HC[18O]O[18O]-  1.872e-008  1.713e-008    -7.728    -7.766    -0.039     (0)  
-   HCO[18O]2-     1.872e-008  1.713e-008    -7.728    -7.766    -0.039     (0)  
-   HC[18O]2O-     1.872e-008  1.713e-008    -7.728    -7.766    -0.039     (0)  
-   CO2[18O]-2     1.677e-008  1.175e-008    -7.776    -7.930    -0.155     (0)  
-Ca           2.451e-003
-   Ca+2           2.345e-003  1.659e-003    -2.630    -2.780    -0.150     (0)  
-   CaHCO3+        9.932e-005  9.111e-005    -4.003    -4.040    -0.037     (0)  
-   CaCO3          5.460e-006  5.469e-006    -5.263    -5.262     0.001     (0)  
-   CaH[13C]O3+    1.111e-006  1.019e-006    -5.954    -5.992    -0.037     (0)  
-   CaHCO2[18O]+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   Ca[13C]O3      6.097e-008  6.107e-008    -7.215    -7.214     0.001     (0)  
-   CaCO2[18O]     3.268e-008  3.274e-008    -7.486    -7.485     0.001     (0)  
-H(0)         3.369e-013
-   H2             1.685e-013  1.688e-013   -12.773   -12.773     0.001     (0)  
-O(0)         0.000e+000
-   O2             0.000e+000  0.000e+000   -66.837   -66.836     0.001     (0)  
-   O[18O]         0.000e+000  0.000e+000   -69.236   -69.235     0.001     (0)  
-[13C](-4)    8.788e-020
-   [13C]H4        8.788e-020  8.803e-020   -19.056   -19.055     0.001     (0)  
-[13C](4)     6.520e-005
-   H[13C]O3-      5.259e-005  4.811e-005    -4.279    -4.318    -0.039     (0)  
-   [13C]O2        1.104e-005  1.106e-005    -4.957    -4.956     0.001     (0)  
-   CaH[13C]O3+    1.111e-006  1.019e-006    -5.954    -5.992    -0.037     (0)  
-   H[13C]O2[18O]-  1.049e-007  9.599e-008    -6.979    -7.018    -0.039     (0)  
-   H[13C][18O]O2-  1.049e-007  9.599e-008    -6.979    -7.018    -0.039     (0)  
-   H[13C]O[18O]O-  1.049e-007  9.599e-008    -6.979    -7.018    -0.039     (0)  
-   Ca[13C]O3      6.097e-008  6.107e-008    -7.215    -7.214     0.001     (0)  
-   [13C]O[18O]    4.590e-008  4.597e-008    -7.338    -7.337     0.001     (0)  
-   [13C]O3-2      3.127e-008  2.191e-008    -7.505    -7.659    -0.155     (0)  
-   CaH[13C]O[18O]O+  2.216e-009  2.033e-009    -8.654    -8.692    -0.037     (0)  
-   CaH[13C][18O]O2+  2.216e-009  2.033e-009    -8.654    -8.692    -0.037     (0)  
-   CaH[13C]O2[18O]+  2.216e-009  2.033e-009    -8.654    -8.692    -0.037     (0)  
-   Ca[13C]O2[18O]  3.649e-010  3.655e-010    -9.438    -9.437     0.001     (0)  
-   H[13C][18O]O[18O]-  2.093e-010  1.915e-010    -9.679    -9.718    -0.039     (0)  
-   H[13C][18O]2O-  2.093e-010  1.915e-010    -9.679    -9.718    -0.039     (0)  
-   H[13C]O[18O]2-  2.093e-010  1.915e-010    -9.679    -9.718    -0.039     (0)  
-   [13C]O2[18O]-2  1.872e-010  1.311e-010    -9.728    -9.882    -0.155     (0)  
-[14C](-4)    9.713e-033
-   [14C]H4        9.713e-033  9.729e-033   -32.013   -32.012     0.001     (0)  
-[14C](4)     7.257e-018
-   H[14C]O3-      5.862e-018  5.363e-018   -17.232   -17.271    -0.039     (0)  
-   [14C]O2        1.220e-018  1.222e-018   -17.914   -17.913     0.001     (0)  
-   CaH[14C]O3+    1.238e-019  1.136e-019   -18.907   -18.945    -0.037     (0)  
-   H[14C][18O]O2-  1.170e-020  1.070e-020   -19.932   -19.971    -0.039     (0)  
-   H[14C]O[18O]O-  1.170e-020  1.070e-020   -19.932   -19.971    -0.039     (0)  
-   H[14C]O2[18O]-  1.170e-020  1.070e-020   -19.932   -19.971    -0.039     (0)  
-   Ca[14C]O3      6.787e-021  6.798e-021   -20.168   -20.168     0.001     (0)  
-   [14C]O[18O]    5.073e-021  5.081e-021   -20.295   -20.294     0.001     (0)  
-   [14C]O3-2      3.481e-021  2.439e-021   -20.458   -20.613    -0.155     (0)  
-   CaH[14C]O2[18O]+  2.470e-022  2.266e-022   -21.607   -21.645    -0.037     (0)  
-   CaH[14C][18O]O2+  2.470e-022  2.266e-022   -21.607   -21.645    -0.037     (0)  
-   CaH[14C]O[18O]O+  2.470e-022  2.266e-022   -21.607   -21.645    -0.037     (0)  
-   Ca[14C]O2[18O]  4.062e-023  4.069e-023   -22.391   -22.391     0.001     (0)  
-   H[14C][18O]O[18O]-  2.334e-023  2.135e-023   -22.632   -22.671    -0.039     (0)  
-   H[14C]O[18O]2-  2.334e-023  2.135e-023   -22.632   -22.671    -0.039     (0)  
-   H[14C][18O]2O-  2.334e-023  2.135e-023   -22.632   -22.671    -0.039     (0)  
-   [14C]O2[18O]-2  2.084e-023  1.460e-023   -22.681   -22.836    -0.155     (0)  
-[18O](-2)    1.109e-001
-   H2[18O]        1.108e-001  1.991e-003    -0.955    -2.701    -1.746     (0)  
-   HCO2[18O]-     9.384e-006  8.585e-006    -5.028    -5.066    -0.039     (0)  
-   HC[18O]O2-     9.384e-006  8.585e-006    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-     9.384e-006  8.585e-006    -5.028    -5.066    -0.039     (0)  
-   CO[18O]        4.141e-006  4.148e-006    -5.383    -5.382     0.001     (0)  
-   CaHCO2[18O]+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-[18O](0)     0.000e+000
-   O[18O]         0.000e+000  0.000e+000   -69.236   -69.235     0.001     (0)  
-   [18O]2         0.000e+000  0.000e+000   -72.237   -72.236     0.001     (0)  
-
-------------------------------Saturation indices-------------------------------
-
-	Phase               SI   log IAP   log K(298 K,   1 atm)
-
-	[13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
-	[13C]H4(g)      -16.20    -19.06   -2.86  [13C]H4
-	[13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
-	[13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
-	[14C][18O]2(g)  -21.81    -23.31   -1.50  [14C][18O]2
-	[14C]H4(g)      -29.15    -32.01   -2.86  [14C]H4
-	[14C]O2(g)      -16.44    -17.91   -1.47  [14C]O2
-	[14C]O[18O](g)  -18.83    -20.61   -1.79  [14C]O[18O]
-	[18O]2(g)       -69.95    -72.24   -2.29  [18O]2
-	C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
-	Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
-	Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
-	Ca[13C]O3(s)     -1.96      6.24    8.20  Ca[13C]O3
-	Ca[13C]O[18O]2(s)  -6.86      0.84    7.69  Ca[13C]O[18O]2
-	Ca[14C][18O]3(s) -22.97    -14.82    8.15  Ca[14C][18O]3
-	Ca[14C]O2[18O](s) -17.12     -9.42    7.70  Ca[14C]O2[18O]
-	Ca[14C]O3(s)    -14.91     -6.72    8.19  Ca[14C]O3
-	Ca[14C]O[18O]2(s) -19.81    -12.12    7.69  Ca[14C]O[18O]2
-	CaC[18O]3(s)     -8.07      0.09    8.16  CaC[18O]3
-	CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
-	CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
-	Calcite          -0.01     -8.49   -8.48  CaCO3
-	CH4(g)          -14.24    -17.10   -2.86  CH4
-	CO2(g)           -1.53     -3.00   -1.47  CO2
-	CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-	H2(g)            -9.62    -12.77   -3.15  H2
-	H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
-	H2O(g)           -1.51     -0.00    1.51  H2O
-	O2(g)           -63.94    -66.84   -2.89  O2
-	O[18O](g)       -66.64    -69.54   -2.89  O[18O]
-
-
-------------------
-End of simulation.
-------------------
-
--------------------------------------
-Reading input data for simulation 90.
--------------------------------------
-
-	USE solution 1	
-	USE solid_solution 1	
-	USE reaction 1	
-	SAVE solution 1	        
-	END	
------------------------------------------
-Beginning of batch-reaction calculations.
------------------------------------------
-
-Reaction step 1.
-
-Using solution 1.	Solution after simulation 89.
-Using solid solution assemblage 1.	With [14C]
-Using reaction 1.	
-
-Reaction 1.	
-
-	 5.000e-004 moles of the following reaction have been added:
-
-	                 Relative
-	Reactant            moles
-
-	CaCO2[18O](s)        0.00608
-	CaCO[18O]2(s)        0.00001
-	CaC[18O]3(s)         0.00000
-	Ca[13C]O2[18O](s)      0.00007
-	Ca[13C]O3(s)         0.01101
-	Ca[13C]O[18O]2(s)      0.00000
-	Ca[13C][18O]3(s)      0.00000
-	Calcite              0.98283
-
-	                 Relative
-	Element             moles
-	C                    0.98893
-	Ca                   1.00000
-	O                    2.99384
-	[13C]                0.01108
-	[18O]                0.00618
-
-----------------------------------User print-----------------------------------
-
-Calcite added:   4.1500e-002 
-
---------------------------------Solid solutions--------------------------------
-
-
-Solid solution                Component        Moles  Delta moles   Mole fract
-
-Calcite                                    5.00e-004
-                                Calcite    4.91e-004    4.91e-004    9.83e-001
-                          CaCO2[18O](s)    3.03e-006    3.03e-006    6.05e-003
-                          CaCO[18O]2(s)    6.21e-009    6.21e-009    1.24e-005
-                           CaC[18O]3(s)    4.25e-012    4.25e-012    8.50e-009
-                           Ca[13C]O3(s)    5.51e-006    5.51e-006    1.10e-002
-                      Ca[13C]O2[18O](s)    3.39e-008    3.39e-008    6.78e-005
-                      Ca[13C]O[18O]2(s)    6.96e-011    6.96e-011    1.39e-007
-                       Ca[13C][18O]3(s)    4.76e-014    4.76e-014    9.52e-011
-                           Ca[14C]O3(s)    5.67e-019    5.67e-019    1.13e-015
-                      Ca[14C]O2[18O](s)    3.49e-021    3.49e-021    6.98e-018
-                      Ca[14C]O[18O]2(s)    7.16e-024    7.16e-024    1.43e-020
-                       Ca[14C][18O]3(s)    4.90e-027    3.90e-027    9.80e-024
-
---------------------------------Isotope Ratios---------------------------------
-
-            Isotope Ratio	       Ratio	    Input Units
-
-     R(18O)              	1.99520e-003	        -4.9847  permil    
-     R(13C)              	1.11645e-002	        -1.4087  permil    
-     R(14C)              	1.14486e-015	       0.097362  pmc       
-     R(18O) H2O(l)       	1.99520e-003	        -4.9862  permil    
-     R(18O) OH-          	1.92123e-003	        -41.874  permil    
-     R(18O) H3O+         	2.04134e-003	         18.022  permil    
-     R(13C) CO2(aq)      	1.10846e-002	        -8.5552  permil    
-     R(14C) CO2(aq)      	1.12852e-015	       0.095972  pmc       
-     R(18O) CO2(aq)      	2.07917e-003	         36.888  permil    
-     R(18O) HCO3-        	1.99520e-003	        -4.9862  permil    
-     R(13C) HCO3-        	1.11810e-002	        0.07022  permil    
-     R(14C) HCO3-        	1.14824e-015	       0.097649  pmc       
-     R(18O) CO3-2        	1.99520e-003	        -4.9862  permil    
-     R(13C) CO3-2        	1.11649e-002	         -1.365  permil    
-     R(14C) CO3-2        	1.14495e-015	       0.097369  pmc       
-     R(13C) CH4(aq)      	1.10846e-002	        -8.5552  permil    
-     R(14C) CH4(aq)      	1.12852e-015	       0.095972  pmc       
-     R(18O) Calcite      	2.05264e-003	          23.66  permil    
-     R(13C) Calcite      	1.12031e-002	          2.051  permil    
-     R(14C) Calcite      	1.15280e-015	       0.098036  pmc       
-
---------------------------------Isotope Alphas---------------------------------
-
-                                                              1000ln(Alpha)
-                                                         ----------------------
-     Isotope Ratio                   Solution alpha      Solution        25.0 C
-
-Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
-Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
-Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1  -4.5519e-012             0
-Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
-Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1  -1.6726e-009             0
-Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
-Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
-Alpha 13C CH4(aq)/CO2(aq)                         1   1.1102e-011             0
-Alpha 14C CH4(aq)/CO2(aq)                         1    5.107e-012             0
-Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
-Alpha 13C Calcite/CO2(aq)                    1.0107        10.641        10.641
-Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	C                5.840e-003  5.823e-003
-	Ca               2.451e-003  2.444e-003
-	[13C]            6.520e-005  6.501e-005
-	[14C]            6.686e-018  6.666e-018
-	[18O]            1.109e-001  1.106e-001
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   6.989      Charge balance
-                                       pe  =  -2.170      Adjusted to redox equilibrium
-                        Activity of water  =   0.998
-                           Ionic strength  =  7.138e-003
-                       Mass of water (kg)  =  9.971e-001
-                 Total alkalinity (eq/kg)  =  4.902e-003
-                       Total CO2 (mol/kg)  =  5.840e-003
-                      Temperature (deg C)  =  25.00
-                  Electrical balance (eq)  = -2.623e-015
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  48
-                                  Total H  = 1.110126e+002
-                                  Total O  = 5.540996e+001
-
-----------------------------Distribution of species----------------------------
-
-                                               Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
-
-   H3O+           1.111e-007  1.027e-007    -6.954    -6.989    -0.034     (0)  
-   OH-            1.063e-007  9.713e-008    -6.973    -7.013    -0.039     (0)  
-   H2O            5.556e+001  9.980e-001     1.745    -0.001     0.000     18.07
-C(-4)        7.013e-018
-   CH4            7.013e-018  7.025e-018   -17.154   -17.153     0.001     (0)  
-C(4)         5.840e-003
-   HCO3-          4.703e-003  4.303e-003    -2.328    -2.366    -0.039     (0)  
-   CO2            9.958e-004  9.974e-004    -3.002    -3.001     0.001     (0)  
-   CaHCO3+        9.932e-005  9.111e-005    -4.003    -4.040    -0.037     (0)  
-   HC[18O]O2-     9.384e-006  8.585e-006    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-     9.384e-006  8.585e-006    -5.028    -5.066    -0.039     (0)  
-   HCO2[18O]-     9.384e-006  8.585e-006    -5.028    -5.066    -0.039     (0)  
-   CaCO3          5.460e-006  5.469e-006    -5.263    -5.262     0.001     (0)  
-   CO[18O]        4.141e-006  4.148e-006    -5.383    -5.382     0.001     (0)  
-   CO3-2          2.801e-006  1.962e-006    -5.553    -5.707    -0.155     (0)  
-   CaHCO2[18O]+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaCO2[18O]     3.268e-008  3.274e-008    -7.486    -7.485     0.001     (0)  
-   HC[18O]O[18O]-  1.872e-008  1.713e-008    -7.728    -7.766    -0.039     (0)  
-   HCO[18O]2-     1.872e-008  1.713e-008    -7.728    -7.766    -0.039     (0)  
-   HC[18O]2O-     1.872e-008  1.713e-008    -7.728    -7.766    -0.039     (0)  
-   CO2[18O]-2     1.677e-008  1.175e-008    -7.776    -7.930    -0.155     (0)  
-Ca           2.451e-003
-   Ca+2           2.345e-003  1.659e-003    -2.630    -2.780    -0.150     (0)  
-   CaHCO3+        9.932e-005  9.111e-005    -4.003    -4.040    -0.037     (0)  
-   CaCO3          5.460e-006  5.469e-006    -5.263    -5.262     0.001     (0)  
-   CaH[13C]O3+    1.111e-006  1.019e-006    -5.954    -5.992    -0.037     (0)  
-   CaHCO2[18O]+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   Ca[13C]O3      6.097e-008  6.107e-008    -7.215    -7.214     0.001     (0)  
-   CaCO2[18O]     3.268e-008  3.274e-008    -7.486    -7.485     0.001     (0)  
-H(0)         3.268e-013
-   H2             1.634e-013  1.637e-013   -12.787   -12.786     0.001     (0)  
-O(0)         0.000e+000
-   O2             0.000e+000  0.000e+000   -66.810   -66.810     0.001     (0)  
-   O[18O]         0.000e+000  0.000e+000   -69.209   -69.209     0.001     (0)  
-[13C](-4)    7.774e-020
-   [13C]H4        7.774e-020  7.787e-020   -19.109   -19.109     0.001     (0)  
-[13C](4)     6.520e-005
-   H[13C]O3-      5.259e-005  4.811e-005    -4.279    -4.318    -0.039     (0)  
-   [13C]O2        1.104e-005  1.106e-005    -4.957    -4.956     0.001     (0)  
-   CaH[13C]O3+    1.111e-006  1.019e-006    -5.954    -5.992    -0.037     (0)  
-   H[13C][18O]O2-  1.049e-007  9.599e-008    -6.979    -7.018    -0.039     (0)  
-   H[13C]O[18O]O-  1.049e-007  9.599e-008    -6.979    -7.018    -0.039     (0)  
-   H[13C]O2[18O]-  1.049e-007  9.599e-008    -6.979    -7.018    -0.039     (0)  
-   Ca[13C]O3      6.097e-008  6.107e-008    -7.215    -7.214     0.001     (0)  
-   [13C]O[18O]    4.590e-008  4.597e-008    -7.338    -7.337     0.001     (0)  
-   [13C]O3-2      3.127e-008  2.191e-008    -7.505    -7.659    -0.155     (0)  
-   CaH[13C][18O]O2+  2.216e-009  2.033e-009    -8.654    -8.692    -0.037     (0)  
-   CaH[13C]O2[18O]+  2.216e-009  2.033e-009    -8.654    -8.692    -0.037     (0)  
-   CaH[13C]O[18O]O+  2.216e-009  2.033e-009    -8.654    -8.692    -0.037     (0)  
-   Ca[13C]O2[18O]  3.649e-010  3.655e-010    -9.438    -9.437     0.001     (0)  
-   H[13C][18O]O[18O]-  2.093e-010  1.915e-010    -9.679    -9.718    -0.039     (0)  
-   H[13C][18O]2O-  2.093e-010  1.915e-010    -9.679    -9.718    -0.039     (0)  
-   H[13C]O[18O]2-  2.093e-010  1.915e-010    -9.679    -9.718    -0.039     (0)  
-   [13C]O2[18O]-2  1.872e-010  1.311e-010    -9.728    -9.882    -0.155     (0)  
-[14C](-4)    7.915e-033
-   [14C]H4        7.915e-033  7.928e-033   -32.102   -32.101     0.001     (0)  
-[14C](4)     6.686e-018
-   H[14C]O3-      5.401e-018  4.941e-018   -17.268   -17.306    -0.039     (0)  
-   [14C]O2        1.124e-018  1.126e-018   -17.949   -17.949     0.001     (0)  
-   CaH[14C]O3+    1.140e-019  1.046e-019   -18.943   -18.980    -0.037     (0)  
-   H[14C][18O]O2-  1.078e-020  9.858e-021   -19.968   -20.006    -0.039     (0)  
-   H[14C]O[18O]O-  1.078e-020  9.858e-021   -19.968   -20.006    -0.039     (0)  
-   H[14C]O2[18O]-  1.078e-020  9.858e-021   -19.968   -20.006    -0.039     (0)  
-   Ca[14C]O3      6.252e-021  6.262e-021   -20.204   -20.203     0.001     (0)  
-   [14C]O[18O]    4.673e-021  4.681e-021   -20.330   -20.330     0.001     (0)  
-   [14C]O3-2      3.207e-021  2.247e-021   -20.494   -20.648    -0.155     (0)  
-   CaH[14C]O2[18O]+  2.275e-022  2.087e-022   -21.643   -21.680    -0.037     (0)  
-   CaH[14C][18O]O2+  2.275e-022  2.087e-022   -21.643   -21.680    -0.037     (0)  
-   CaH[14C]O[18O]O+  2.275e-022  2.087e-022   -21.643   -21.680    -0.037     (0)  
-   Ca[14C]O2[18O]  3.742e-023  3.748e-023   -22.427   -22.426     0.001     (0)  
-   H[14C]O[18O]2-  2.150e-023  1.967e-023   -22.668   -22.706    -0.039     (0)  
-   H[14C][18O]2O-  2.150e-023  1.967e-023   -22.668   -22.706    -0.039     (0)  
-   H[14C][18O]O[18O]-  2.150e-023  1.967e-023   -22.668   -22.706    -0.039     (0)  
-   [14C]O2[18O]-2  1.920e-023  1.345e-023   -22.717   -22.871    -0.155     (0)  
-[18O](-2)    1.109e-001
-   H2[18O]        1.108e-001  1.991e-003    -0.955    -2.701    -1.746     (0)  
-   HCO2[18O]-     9.384e-006  8.585e-006    -5.028    -5.066    -0.039     (0)  
-   HC[18O]O2-     9.384e-006  8.585e-006    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-     9.384e-006  8.585e-006    -5.028    -5.066    -0.039     (0)  
-   CO[18O]        4.141e-006  4.148e-006    -5.383    -5.382     0.001     (0)  
-   CaHCO2[18O]+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-[18O](0)     0.000e+000
-   O[18O]         0.000e+000  0.000e+000   -69.209   -69.209     0.001     (0)  
-   [18O]2         0.000e+000  0.000e+000   -72.210   -72.210     0.001     (0)  
-
-------------------------------Saturation indices-------------------------------
-
-	Phase               SI   log IAP   log K(298 K,   1 atm)
-
-	[13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
-	[13C]H4(g)      -16.25    -19.11   -2.86  [13C]H4
-	[13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
-	[13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
-	[14C][18O]2(g)  -21.85    -23.35   -1.50  [14C][18O]2
-	[14C]H4(g)      -29.24    -32.10   -2.86  [14C]H4
-	[14C]O2(g)      -16.48    -17.95   -1.47  [14C]O2
-	[14C]O[18O](g)  -18.86    -20.65   -1.79  [14C]O[18O]
-	[18O]2(g)       -69.92    -72.21   -2.29  [18O]2
-	C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
-	Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
-	Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
-	Ca[13C]O3(s)     -1.96      6.24    8.20  Ca[13C]O3
-	Ca[13C]O[18O]2(s)  -6.86      0.84    7.69  Ca[13C]O[18O]2
-	Ca[14C][18O]3(s) -23.01    -14.85    8.15  Ca[14C][18O]3
-	Ca[14C]O2[18O](s) -17.16     -9.45    7.70  Ca[14C]O2[18O]
-	Ca[14C]O3(s)    -14.95     -6.75    8.19  Ca[14C]O3
-	Ca[14C]O[18O]2(s) -19.84    -12.15    7.69  Ca[14C]O[18O]2
-	CaC[18O]3(s)     -8.07      0.09    8.16  CaC[18O]3
-	CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
-	CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
-	Calcite          -0.01     -8.49   -8.48  CaCO3
-	CH4(g)          -14.29    -17.15   -2.86  CH4
-	CO2(g)           -1.53     -3.00   -1.47  CO2
-	CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-	H2(g)            -9.64    -12.79   -3.15  H2
-	H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
-	H2O(g)           -1.51     -0.00    1.51  H2O
-	O2(g)           -63.92    -66.81   -2.89  O2
-	O[18O](g)       -66.62    -69.51   -2.89  O[18O]
-
-
-------------------
-End of simulation.
-------------------
-
--------------------------------------
-Reading input data for simulation 91.
--------------------------------------
-
-	USE solution 1	
-	USE solid_solution 1	
-	USE reaction 1	
-	SAVE solution 1	        
-	END	
------------------------------------------
-Beginning of batch-reaction calculations.
------------------------------------------
-
-Reaction step 1.
-
-Using solution 1.	Solution after simulation 90.
-Using solid solution assemblage 1.	With [14C]
-Using reaction 1.	
-
-Reaction 1.	
-
-	 5.000e-004 moles of the following reaction have been added:
-
-	                 Relative
-	Reactant            moles
-
-	CaCO2[18O](s)        0.00608
-	CaCO[18O]2(s)        0.00001
-	CaC[18O]3(s)         0.00000
-	Ca[13C]O2[18O](s)      0.00007
-	Ca[13C]O3(s)         0.01101
-	Ca[13C]O[18O]2(s)      0.00000
-	Ca[13C][18O]3(s)      0.00000
-	Calcite              0.98283
-
-	                 Relative
-	Element             moles
-	C                    0.98893
-	Ca                   1.00000
-	O                    2.99384
-	[13C]                0.01108
-	[18O]                0.00618
-
-----------------------------------User print-----------------------------------
-
-Calcite added:   4.2000e-002 
-
---------------------------------Solid solutions--------------------------------
-
-
-Solid solution                Component        Moles  Delta moles   Mole fract
-
-Calcite                                    5.00e-004
-                                Calcite    4.91e-004    4.91e-004    9.83e-001
-                          CaCO2[18O](s)    3.03e-006    3.03e-006    6.05e-003
-                          CaCO[18O]2(s)    6.21e-009    6.21e-009    1.24e-005
-                           CaC[18O]3(s)    4.25e-012    4.25e-012    8.50e-009
-                           Ca[13C]O3(s)    5.51e-006    5.51e-006    1.10e-002
-                      Ca[13C]O2[18O](s)    3.39e-008    3.39e-008    6.78e-005
-                      Ca[13C]O[18O]2(s)    6.96e-011    6.96e-011    1.39e-007
-                       Ca[13C][18O]3(s)    4.76e-014    4.76e-014    9.52e-011
-                           Ca[14C]O3(s)    5.22e-019    5.22e-019    1.04e-015
-                      Ca[14C]O2[18O](s)    3.21e-021    3.21e-021    6.43e-018
-                      Ca[14C]O[18O]2(s)    6.60e-024    6.60e-024    1.32e-020
-                       Ca[14C][18O]3(s)    4.51e-027    3.51e-027    9.03e-024
-
---------------------------------Isotope Ratios---------------------------------
-
-            Isotope Ratio	       Ratio	    Input Units
-
-     R(18O)              	1.99520e-003	        -4.9846  permil    
-     R(13C)              	1.11645e-002	        -1.4071  permil    
-     R(14C)              	1.05468e-015	       0.089692  pmc       
-     R(18O) H2O(l)       	1.99520e-003	        -4.9861  permil    
-     R(18O) OH-          	1.92124e-003	        -41.874  permil    
-     R(18O) H3O+         	2.04134e-003	         18.022  permil    
-     R(13C) CO2(aq)      	1.10846e-002	        -8.5536  permil    
-     R(14C) CO2(aq)      	1.03963e-015	       0.088412  pmc       
-     R(18O) CO2(aq)      	2.07917e-003	         36.888  permil    
-     R(18O) HCO3-        	1.99520e-003	        -4.9861  permil    
-     R(13C) HCO3-        	1.11810e-002	       0.071857  permil    
-     R(14C) HCO3-        	1.05779e-015	       0.089957  pmc       
-     R(18O) CO3-2        	1.99520e-003	        -4.9861  permil    
-     R(13C) CO3-2        	1.11650e-002	        -1.3633  permil    
-     R(14C) CO3-2        	1.05476e-015	       0.089699  pmc       
-     R(13C) CH4(aq)      	1.10846e-002	        -8.5536  permil    
-     R(14C) CH4(aq)      	1.03963e-015	       0.088412  pmc       
-     R(18O) Calcite      	2.05264e-003	          23.66  permil    
-     R(13C) Calcite      	1.12031e-002	         2.0527  permil    
-     R(14C) Calcite      	1.06199e-015	       0.090314  pmc       
-
---------------------------------Isotope Alphas---------------------------------
-
-                                                              1000ln(Alpha)
-                                                         ----------------------
-     Isotope Ratio                   Solution alpha      Solution        25.0 C
-
-Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
-Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
-Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1  -4.4409e-013             0
-Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
-Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1  -1.7188e-009             0
-Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
-Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
-Alpha 13C CH4(aq)/CO2(aq)                         1  -7.7716e-013             0
-Alpha 14C CH4(aq)/CO2(aq)                         1   1.3323e-012             0
-Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
-Alpha 13C Calcite/CO2(aq)                    1.0107        10.641        10.641
-Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	C                5.840e-003  5.823e-003
-	Ca               2.451e-003  2.444e-003
-	[13C]            6.520e-005  6.501e-005
-	[14C]            6.159e-018  6.141e-018
-	[18O]            1.109e-001  1.106e-001
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   6.989      Charge balance
-                                       pe  =  -2.108      Adjusted to redox equilibrium
-                        Activity of water  =   0.998
-                           Ionic strength  =  7.138e-003
-                       Mass of water (kg)  =  9.971e-001
-                 Total alkalinity (eq/kg)  =  4.902e-003
-                       Total CO2 (mol/kg)  =  5.840e-003
-                      Temperature (deg C)  =  25.00
-                  Electrical balance (eq)  = -2.606e-015
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  36
-                                  Total H  = 1.110126e+002
-                                  Total O  = 5.540996e+001
-
-----------------------------Distribution of species----------------------------
-
-                                               Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
-
-   H3O+           1.111e-007  1.027e-007    -6.954    -6.989    -0.034     (0)  
-   OH-            1.063e-007  9.713e-008    -6.973    -7.013    -0.039     (0)  
-   H2O            5.556e+001  9.980e-001     1.745    -0.001     0.000     18.07
-C(-4)        2.261e-018
-   CH4            2.261e-018  2.264e-018   -17.646   -17.645     0.001     (0)  
-C(4)         5.840e-003
-   HCO3-          4.703e-003  4.303e-003    -2.328    -2.366    -0.039     (0)  
-   CO2            9.958e-004  9.974e-004    -3.002    -3.001     0.001     (0)  
-   CaHCO3+        9.932e-005  9.111e-005    -4.003    -4.040    -0.037     (0)  
-   HCO[18O]O-     9.384e-006  8.585e-006    -5.028    -5.066    -0.039     (0)  
-   HCO2[18O]-     9.384e-006  8.585e-006    -5.028    -5.066    -0.039     (0)  
-   HC[18O]O2-     9.384e-006  8.585e-006    -5.028    -5.066    -0.039     (0)  
-   CaCO3          5.460e-006  5.469e-006    -5.263    -5.262     0.001     (0)  
-   CO[18O]        4.141e-006  4.148e-006    -5.383    -5.382     0.001     (0)  
-   CO3-2          2.801e-006  1.962e-006    -5.553    -5.707    -0.155     (0)  
-   CaHCO2[18O]+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaCO2[18O]     3.268e-008  3.274e-008    -7.486    -7.485     0.001     (0)  
-   HC[18O]O[18O]-  1.872e-008  1.713e-008    -7.728    -7.766    -0.039     (0)  
-   HCO[18O]2-     1.872e-008  1.713e-008    -7.728    -7.766    -0.039     (0)  
-   HC[18O]2O-     1.872e-008  1.713e-008    -7.728    -7.766    -0.039     (0)  
-   CO2[18O]-2     1.677e-008  1.175e-008    -7.776    -7.930    -0.155     (0)  
-Ca           2.451e-003
-   Ca+2           2.345e-003  1.659e-003    -2.630    -2.780    -0.150     (0)  
-   CaHCO3+        9.932e-005  9.111e-005    -4.003    -4.040    -0.037     (0)  
-   CaCO3          5.460e-006  5.469e-006    -5.263    -5.262     0.001     (0)  
-   CaH[13C]O3+    1.111e-006  1.019e-006    -5.954    -5.992    -0.037     (0)  
-   CaHCO2[18O]+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   Ca[13C]O3      6.097e-008  6.107e-008    -7.215    -7.214     0.001     (0)  
-   CaCO2[18O]     3.268e-008  3.274e-008    -7.486    -7.485     0.001     (0)  
-H(0)         2.462e-013
-   H2             1.231e-013  1.233e-013   -12.910   -12.909     0.001     (0)  
-O(0)         0.000e+000
-   O2             0.000e+000  0.000e+000   -66.564   -66.564     0.001     (0)  
-   O[18O]         0.000e+000  0.000e+000   -68.963   -68.963     0.001     (0)  
-[13C](-4)    2.506e-020
-   [13C]H4        2.506e-020  2.510e-020   -19.601   -19.600     0.001     (0)  
-[13C](4)     6.520e-005
-   H[13C]O3-      5.259e-005  4.811e-005    -4.279    -4.318    -0.039     (0)  
-   [13C]O2        1.104e-005  1.106e-005    -4.957    -4.956     0.001     (0)  
-   CaH[13C]O3+    1.111e-006  1.019e-006    -5.954    -5.992    -0.037     (0)  
-   H[13C]O[18O]O-  1.049e-007  9.599e-008    -6.979    -7.018    -0.039     (0)  
-   H[13C]O2[18O]-  1.049e-007  9.599e-008    -6.979    -7.018    -0.039     (0)  
-   H[13C][18O]O2-  1.049e-007  9.599e-008    -6.979    -7.018    -0.039     (0)  
-   Ca[13C]O3      6.097e-008  6.107e-008    -7.215    -7.214     0.001     (0)  
-   [13C]O[18O]    4.590e-008  4.597e-008    -7.338    -7.337     0.001     (0)  
-   [13C]O3-2      3.127e-008  2.191e-008    -7.505    -7.659    -0.155     (0)  
-   CaH[13C]O2[18O]+  2.216e-009  2.033e-009    -8.654    -8.692    -0.037     (0)  
-   CaH[13C]O[18O]O+  2.216e-009  2.033e-009    -8.654    -8.692    -0.037     (0)  
-   CaH[13C][18O]O2+  2.216e-009  2.033e-009    -8.654    -8.692    -0.037     (0)  
-   Ca[13C]O2[18O]  3.649e-010  3.655e-010    -9.438    -9.437     0.001     (0)  
-   H[13C][18O]O[18O]-  2.093e-010  1.915e-010    -9.679    -9.718    -0.039     (0)  
-   H[13C][18O]2O-  2.093e-010  1.915e-010    -9.679    -9.718    -0.039     (0)  
-   H[13C]O[18O]2-  2.093e-010  1.915e-010    -9.679    -9.718    -0.039     (0)  
-   [13C]O2[18O]-2  1.872e-010  1.311e-010    -9.728    -9.882    -0.155     (0)  
-[14C](-4)    2.350e-033
-   [14C]H4        2.350e-033  2.354e-033   -32.629   -32.628     0.001     (0)  
-[14C](4)     6.159e-018
-   H[14C]O3-      4.975e-018  4.552e-018   -17.303   -17.342    -0.039     (0)  
-   [14C]O2        1.035e-018  1.037e-018   -17.985   -17.984     0.001     (0)  
-   CaH[14C]O3+    1.051e-019  9.638e-020   -18.979   -19.016    -0.037     (0)  
-   H[14C][18O]O2-  9.927e-021  9.082e-021   -20.003   -20.042    -0.039     (0)  
-   H[14C]O[18O]O-  9.927e-021  9.082e-021   -20.003   -20.042    -0.039     (0)  
-   H[14C]O2[18O]-  9.927e-021  9.082e-021   -20.003   -20.042    -0.039     (0)  
-   Ca[14C]O3      5.759e-021  5.769e-021   -20.240   -20.239     0.001     (0)  
-   [14C]O[18O]    4.305e-021  4.312e-021   -20.366   -20.365     0.001     (0)  
-   [14C]O3-2      2.955e-021  2.070e-021   -20.530   -20.684    -0.155     (0)  
-   CaH[14C]O2[18O]+  2.096e-022  1.923e-022   -21.679   -21.716    -0.037     (0)  
-   CaH[14C][18O]O2+  2.096e-022  1.923e-022   -21.679   -21.716    -0.037     (0)  
-   CaH[14C]O[18O]O+  2.096e-022  1.923e-022   -21.679   -21.716    -0.037     (0)  
-   Ca[14C]O2[18O]  3.447e-023  3.453e-023   -22.463   -22.462     0.001     (0)  
-   H[14C][18O]2O-  1.981e-023  1.812e-023   -22.703   -22.742    -0.039     (0)  
-   H[14C][18O]O[18O]-  1.981e-023  1.812e-023   -22.703   -22.742    -0.039     (0)  
-   H[14C]O[18O]2-  1.981e-023  1.812e-023   -22.703   -22.742    -0.039     (0)  
-   [14C]O2[18O]-2  1.768e-023  1.239e-023   -22.752   -22.907    -0.155     (0)  
-[18O](-2)    1.109e-001
-   H2[18O]        1.108e-001  1.991e-003    -0.955    -2.701    -1.746     (0)  
-   HCO2[18O]-     9.384e-006  8.585e-006    -5.028    -5.066    -0.039     (0)  
-   HC[18O]O2-     9.384e-006  8.585e-006    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-     9.384e-006  8.585e-006    -5.028    -5.066    -0.039     (0)  
-   CO[18O]        4.141e-006  4.148e-006    -5.383    -5.382     0.001     (0)  
-   CaHCO2[18O]+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-[18O](0)     0.000e+000
-   O[18O]         0.000e+000  0.000e+000   -68.963   -68.963     0.001     (0)  
-   [18O]2         0.000e+000  0.000e+000   -71.965   -71.964     0.001     (0)  
-
-------------------------------Saturation indices-------------------------------
-
-	Phase               SI   log IAP   log K(298 K,   1 atm)
-
-	[13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
-	[13C]H4(g)      -16.74    -19.60   -2.86  [13C]H4
-	[13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
-	[13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
-	[14C][18O]2(g)  -21.88    -23.38   -1.50  [14C][18O]2
-	[14C]H4(g)      -29.77    -32.63   -2.86  [14C]H4
-	[14C]O2(g)      -16.52    -17.98   -1.47  [14C]O2
-	[14C]O[18O](g)  -18.90    -20.68   -1.79  [14C]O[18O]
-	[18O]2(g)       -69.67    -71.96   -2.29  [18O]2
-	C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
-	Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
-	Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
-	Ca[13C]O3(s)     -1.96      6.24    8.20  Ca[13C]O3
-	Ca[13C]O[18O]2(s)  -6.86      0.84    7.69  Ca[13C]O[18O]2
-	Ca[14C][18O]3(s) -23.04    -14.89    8.15  Ca[14C][18O]3
-	Ca[14C]O2[18O](s) -17.19     -9.49    7.70  Ca[14C]O2[18O]
-	Ca[14C]O3(s)    -14.98     -6.79    8.19  Ca[14C]O3
-	Ca[14C]O[18O]2(s) -19.88    -12.19    7.69  Ca[14C]O[18O]2
-	CaC[18O]3(s)     -8.07      0.09    8.16  CaC[18O]3
-	CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
-	CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
-	Calcite          -0.01     -8.49   -8.48  CaCO3
-	CH4(g)          -14.79    -17.65   -2.86  CH4
-	CO2(g)           -1.53     -3.00   -1.47  CO2
-	CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-	H2(g)            -9.76    -12.91   -3.15  H2
-	H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
-	H2O(g)           -1.51     -0.00    1.51  H2O
-	O2(g)           -63.67    -66.56   -2.89  O2
-	O[18O](g)       -66.37    -69.26   -2.89  O[18O]
-
-
-------------------
-End of simulation.
-------------------
-
--------------------------------------
-Reading input data for simulation 92.
--------------------------------------
-
-	USE solution 1	
-	USE solid_solution 1	
-	USE reaction 1	
-	SAVE solution 1	        
-	END	
------------------------------------------
-Beginning of batch-reaction calculations.
------------------------------------------
-
-Reaction step 1.
-
-Using solution 1.	Solution after simulation 91.
-Using solid solution assemblage 1.	With [14C]
-Using reaction 1.	
-
-Reaction 1.	
-
-	 5.000e-004 moles of the following reaction have been added:
-
-	                 Relative
-	Reactant            moles
-
-	CaCO2[18O](s)        0.00608
-	CaCO[18O]2(s)        0.00001
-	CaC[18O]3(s)         0.00000
-	Ca[13C]O2[18O](s)      0.00007
-	Ca[13C]O3(s)         0.01101
-	Ca[13C]O[18O]2(s)      0.00000
-	Ca[13C][18O]3(s)      0.00000
-	Calcite              0.98283
-
-	                 Relative
-	Element             moles
-	C                    0.98893
-	Ca                   1.00000
-	O                    2.99384
-	[13C]                0.01108
-	[18O]                0.00618
-
-----------------------------------User print-----------------------------------
-
-Calcite added:   4.2500e-002 
-
---------------------------------Solid solutions--------------------------------
-
-
-Solid solution                Component        Moles  Delta moles   Mole fract
-
-Calcite                                    5.00e-004
-                                Calcite    4.91e-004    4.91e-004    9.83e-001
-                          CaCO2[18O](s)    3.03e-006    3.03e-006    6.05e-003
-                          CaCO[18O]2(s)    6.21e-009    6.21e-009    1.24e-005
-                           CaC[18O]3(s)    4.25e-012    4.25e-012    8.50e-009
-                           Ca[13C]O3(s)    5.51e-006    5.51e-006    1.10e-002
-                      Ca[13C]O2[18O](s)    3.39e-008    3.39e-008    6.78e-005
-                      Ca[13C]O[18O]2(s)    6.96e-011    6.96e-011    1.39e-007
-                       Ca[13C][18O]3(s)    4.76e-014    4.76e-014    9.52e-011
-                           Ca[14C]O3(s)    4.81e-019    4.81e-019    9.62e-016
-                      Ca[14C]O2[18O](s)    2.96e-021    2.96e-021    5.92e-018
-                      Ca[14C]O[18O]2(s)    6.08e-024    6.08e-024    1.22e-020
-                       Ca[14C][18O]3(s)    4.16e-027    3.16e-027    8.32e-024
-
---------------------------------Isotope Ratios---------------------------------
-
-            Isotope Ratio	       Ratio	    Input Units
-
-     R(18O)              	1.99521e-003	        -4.9844  permil    
-     R(13C)              	1.11645e-002	        -1.4056  permil    
-     R(14C)              	9.71599e-016	       0.082627  pmc       
-     R(18O) H2O(l)       	1.99520e-003	         -4.986  permil    
-     R(18O) OH-          	1.92124e-003	        -41.873  permil    
-     R(18O) H3O+         	2.04134e-003	         18.022  permil    
-     R(13C) CO2(aq)      	1.10846e-002	        -8.5521  permil    
-     R(14C) CO2(aq)      	9.57732e-016	       0.081448  pmc       
-     R(18O) CO2(aq)      	2.07917e-003	         36.888  permil    
-     R(18O) HCO3-        	1.99520e-003	         -4.986  permil    
-     R(13C) HCO3-        	1.11810e-002	       0.073366  permil    
-     R(14C) HCO3-        	9.74469e-016	       0.082871  pmc       
-     R(18O) CO3-2        	1.99520e-003	         -4.986  permil    
-     R(13C) CO3-2        	1.11650e-002	        -1.3618  permil    
-     R(14C) CO3-2        	9.71674e-016	       0.082633  pmc       
-     R(13C) CH4(aq)      	1.10846e-002	        -8.5521  permil    
-     R(14C) CH4(aq)      	9.57732e-016	       0.081448  pmc       
-     R(18O) Calcite      	2.05264e-003	         23.661  permil    
-     R(13C) Calcite      	1.12032e-002	         2.0542  permil    
-     R(14C) Calcite      	9.78333e-016	         0.0832  pmc       
-
---------------------------------Isotope Alphas---------------------------------
-
-                                                              1000ln(Alpha)
-                                                         ----------------------
-     Isotope Ratio                   Solution alpha      Solution        25.0 C
-
-Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
-Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
-Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1  -1.9984e-012             0
-Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
-Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1  -1.5282e-009             0
-Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
-Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
-Alpha 13C CH4(aq)/CO2(aq)                         1  -1.4211e-011             0
-Alpha 14C CH4(aq)/CO2(aq)                         1    9.992e-012             0
-Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
-Alpha 13C Calcite/CO2(aq)                    1.0107        10.641        10.641
-Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	C                5.840e-003  5.823e-003
-	Ca               2.451e-003  2.444e-003
-	[13C]            6.520e-005  6.501e-005
-	[14C]            5.674e-018  5.657e-018
-	[18O]            1.109e-001  1.106e-001
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   6.989      Charge balance
-                                       pe  =  -2.125      Adjusted to redox equilibrium
-                        Activity of water  =   0.998
-                           Ionic strength  =  7.138e-003
-                       Mass of water (kg)  =  9.971e-001
-                 Total alkalinity (eq/kg)  =  4.902e-003
-                       Total CO2 (mol/kg)  =  5.840e-003
-                      Temperature (deg C)  =  25.00
-                  Electrical balance (eq)  = -2.589e-015
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  26
-                                  Total H  = 1.110126e+002
-                                  Total O  = 5.540996e+001
-
-----------------------------Distribution of species----------------------------
-
-                                               Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
-
-   H3O+           1.111e-007  1.027e-007    -6.954    -6.989    -0.034     (0)  
-   OH-            1.063e-007  9.713e-008    -6.973    -7.013    -0.039     (0)  
-   H2O            5.556e+001  9.980e-001     1.745    -0.001     0.000     18.07
-C(-4)        3.077e-018
-   CH4            3.077e-018  3.082e-018   -17.512   -17.511     0.001     (0)  
-C(4)         5.840e-003
-   HCO3-          4.703e-003  4.303e-003    -2.328    -2.366    -0.039     (0)  
-   CO2            9.958e-004  9.974e-004    -3.002    -3.001     0.001     (0)  
-   CaHCO3+        9.932e-005  9.111e-005    -4.003    -4.040    -0.037     (0)  
-   HCO2[18O]-     9.384e-006  8.585e-006    -5.028    -5.066    -0.039     (0)  
-   HC[18O]O2-     9.384e-006  8.585e-006    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-     9.384e-006  8.585e-006    -5.028    -5.066    -0.039     (0)  
-   CaCO3          5.460e-006  5.469e-006    -5.263    -5.262     0.001     (0)  
-   CO[18O]        4.141e-006  4.148e-006    -5.383    -5.382     0.001     (0)  
-   CO3-2          2.801e-006  1.962e-006    -5.553    -5.707    -0.155     (0)  
-   CaHCO2[18O]+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaCO2[18O]     3.268e-008  3.274e-008    -7.486    -7.485     0.001     (0)  
-   HC[18O]O[18O]-  1.872e-008  1.713e-008    -7.728    -7.766    -0.039     (0)  
-   HCO[18O]2-     1.872e-008  1.713e-008    -7.728    -7.766    -0.039     (0)  
-   HC[18O]2O-     1.872e-008  1.713e-008    -7.728    -7.766    -0.039     (0)  
-   CO2[18O]-2     1.677e-008  1.175e-008    -7.776    -7.930    -0.155     (0)  
-Ca           2.451e-003
-   Ca+2           2.345e-003  1.659e-003    -2.630    -2.780    -0.150     (0)  
-   CaHCO3+        9.932e-005  9.111e-005    -4.003    -4.040    -0.037     (0)  
-   CaCO3          5.460e-006  5.469e-006    -5.263    -5.262     0.001     (0)  
-   CaH[13C]O3+    1.111e-006  1.019e-006    -5.954    -5.992    -0.037     (0)  
-   CaHCO2[18O]+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   Ca[13C]O3      6.097e-008  6.107e-008    -7.215    -7.214     0.001     (0)  
-   CaCO2[18O]     3.268e-008  3.274e-008    -7.486    -7.485     0.001     (0)  
-H(0)         2.659e-013
-   H2             1.330e-013  1.332e-013   -12.876   -12.876     0.001     (0)  
-O(0)         0.000e+000
-   O2             0.000e+000  0.000e+000   -66.631   -66.631     0.001     (0)  
-   O[18O]         0.000e+000  0.000e+000   -69.030   -69.030     0.001     (0)  
-[13C](-4)    3.410e-020
-   [13C]H4        3.410e-020  3.416e-020   -19.467   -19.466     0.001     (0)  
-[13C](4)     6.520e-005
-   H[13C]O3-      5.259e-005  4.811e-005    -4.279    -4.318    -0.039     (0)  
-   [13C]O2        1.104e-005  1.106e-005    -4.957    -4.956     0.001     (0)  
-   CaH[13C]O3+    1.111e-006  1.019e-006    -5.954    -5.992    -0.037     (0)  
-   H[13C]O2[18O]-  1.049e-007  9.599e-008    -6.979    -7.018    -0.039     (0)  
-   H[13C][18O]O2-  1.049e-007  9.599e-008    -6.979    -7.018    -0.039     (0)  
-   H[13C]O[18O]O-  1.049e-007  9.599e-008    -6.979    -7.018    -0.039     (0)  
-   Ca[13C]O3      6.097e-008  6.107e-008    -7.215    -7.214     0.001     (0)  
-   [13C]O[18O]    4.590e-008  4.597e-008    -7.338    -7.337     0.001     (0)  
-   [13C]O3-2      3.127e-008  2.191e-008    -7.505    -7.659    -0.155     (0)  
-   CaH[13C]O[18O]O+  2.216e-009  2.033e-009    -8.654    -8.692    -0.037     (0)  
-   CaH[13C][18O]O2+  2.216e-009  2.033e-009    -8.654    -8.692    -0.037     (0)  
-   CaH[13C]O2[18O]+  2.216e-009  2.033e-009    -8.654    -8.692    -0.037     (0)  
-   Ca[13C]O2[18O]  3.649e-010  3.655e-010    -9.438    -9.437     0.001     (0)  
-   H[13C][18O]O[18O]-  2.093e-010  1.915e-010    -9.679    -9.718    -0.039     (0)  
-   H[13C][18O]2O-  2.093e-010  1.915e-010    -9.679    -9.718    -0.039     (0)  
-   H[13C]O[18O]2-  2.093e-010  1.915e-010    -9.679    -9.718    -0.039     (0)  
-   [13C]O2[18O]-2  1.872e-010  1.311e-010    -9.728    -9.882    -0.155     (0)  
-[14C](-4)    2.947e-033
-   [14C]H4        2.947e-033  2.952e-033   -32.531   -32.530     0.001     (0)  
-[14C](4)     5.674e-018
-   H[14C]O3-      4.583e-018  4.193e-018   -17.339   -17.377    -0.039     (0)  
-   [14C]O2        9.537e-019  9.553e-019   -18.021   -18.020     0.001     (0)  
-   CaH[14C]O3+    9.679e-020  8.878e-020   -19.014   -19.052    -0.037     (0)  
-   H[14C][18O]O2-  9.145e-021  8.366e-021   -20.039   -20.077    -0.039     (0)  
-   H[14C]O[18O]O-  9.145e-021  8.366e-021   -20.039   -20.077    -0.039     (0)  
-   H[14C]O2[18O]-  9.145e-021  8.366e-021   -20.039   -20.077    -0.039     (0)  
-   Ca[14C]O3      5.306e-021  5.315e-021   -20.275   -20.275     0.001     (0)  
-   [14C]O[18O]    3.966e-021  3.972e-021   -20.402   -20.401     0.001     (0)  
-   [14C]O3-2      2.722e-021  1.907e-021   -20.565   -20.720    -0.155     (0)  
-   CaH[14C]O2[18O]+  1.931e-022  1.771e-022   -21.714   -21.752    -0.037     (0)  
-   CaH[14C][18O]O2+  1.931e-022  1.771e-022   -21.714   -21.752    -0.037     (0)  
-   CaH[14C]O[18O]O+  1.931e-022  1.771e-022   -21.714   -21.752    -0.037     (0)  
-   Ca[14C]O2[18O]  3.176e-023  3.181e-023   -22.498   -22.497     0.001     (0)  
-   H[14C][18O]O[18O]-  1.825e-023  1.669e-023   -22.739   -22.777    -0.039     (0)  
-   H[14C]O[18O]2-  1.825e-023  1.669e-023   -22.739   -22.777    -0.039     (0)  
-   H[14C][18O]2O-  1.825e-023  1.669e-023   -22.739   -22.777    -0.039     (0)  
-   [14C]O2[18O]-2  1.629e-023  1.141e-023   -22.788   -22.943    -0.155     (0)  
-[18O](-2)    1.109e-001
-   H2[18O]        1.108e-001  1.991e-003    -0.955    -2.701    -1.746     (0)  
-   HCO2[18O]-     9.384e-006  8.585e-006    -5.028    -5.066    -0.039     (0)  
-   HC[18O]O2-     9.384e-006  8.585e-006    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-     9.384e-006  8.585e-006    -5.028    -5.066    -0.039     (0)  
-   CO[18O]        4.141e-006  4.148e-006    -5.383    -5.382     0.001     (0)  
-   CaHCO2[18O]+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-[18O](0)     0.000e+000
-   O[18O]         0.000e+000  0.000e+000   -69.030   -69.030     0.001     (0)  
-   [18O]2         0.000e+000  0.000e+000   -72.031   -72.031     0.001     (0)  
-
-------------------------------Saturation indices-------------------------------
-
-	Phase               SI   log IAP   log K(298 K,   1 atm)
-
-	[13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
-	[13C]H4(g)      -16.61    -19.47   -2.86  [13C]H4
-	[13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
-	[13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
-	[14C][18O]2(g)  -21.92    -23.42   -1.50  [14C][18O]2
-	[14C]H4(g)      -29.67    -32.53   -2.86  [14C]H4
-	[14C]O2(g)      -16.55    -18.02   -1.47  [14C]O2
-	[14C]O[18O](g)  -18.93    -20.72   -1.79  [14C]O[18O]
-	[18O]2(g)       -69.74    -72.03   -2.29  [18O]2
-	C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
-	Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
-	Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
-	Ca[13C]O3(s)     -1.96      6.24    8.20  Ca[13C]O3
-	Ca[13C]O[18O]2(s)  -6.86      0.84    7.69  Ca[13C]O[18O]2
-	Ca[14C][18O]3(s) -23.08    -14.93    8.15  Ca[14C][18O]3
-	Ca[14C]O2[18O](s) -17.23     -9.53    7.70  Ca[14C]O2[18O]
-	Ca[14C]O3(s)    -15.02     -6.83    8.19  Ca[14C]O3
-	Ca[14C]O[18O]2(s) -19.92    -12.23    7.69  Ca[14C]O[18O]2
-	CaC[18O]3(s)     -8.07      0.09    8.16  CaC[18O]3
-	CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
-	CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
-	Calcite          -0.01     -8.49   -8.48  CaCO3
-	CH4(g)          -14.65    -17.51   -2.86  CH4
-	CO2(g)           -1.53     -3.00   -1.47  CO2
-	CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-	H2(g)            -9.73    -12.88   -3.15  H2
-	H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
-	H2O(g)           -1.51     -0.00    1.51  H2O
-	O2(g)           -63.74    -66.63   -2.89  O2
-	O[18O](g)       -66.44    -69.33   -2.89  O[18O]
-
-
-------------------
-End of simulation.
-------------------
-
--------------------------------------
-Reading input data for simulation 93.
--------------------------------------
-
-	USE solution 1	
-	USE solid_solution 1	
-	USE reaction 1	
-	SAVE solution 1	        
-	END	
------------------------------------------
-Beginning of batch-reaction calculations.
------------------------------------------
-
-Reaction step 1.
-
-Using solution 1.	Solution after simulation 92.
-Using solid solution assemblage 1.	With [14C]
-Using reaction 1.	
-
-Reaction 1.	
-
-	 5.000e-004 moles of the following reaction have been added:
-
-	                 Relative
-	Reactant            moles
-
-	CaCO2[18O](s)        0.00608
-	CaCO[18O]2(s)        0.00001
-	CaC[18O]3(s)         0.00000
-	Ca[13C]O2[18O](s)      0.00007
-	Ca[13C]O3(s)         0.01101
-	Ca[13C]O[18O]2(s)      0.00000
-	Ca[13C][18O]3(s)      0.00000
-	Calcite              0.98283
-
-	                 Relative
-	Element             moles
-	C                    0.98893
-	Ca                   1.00000
-	O                    2.99384
-	[13C]                0.01108
-	[18O]                0.00618
-
-----------------------------------User print-----------------------------------
-
-Calcite added:   4.3000e-002 
-
---------------------------------Solid solutions--------------------------------
-
-
-Solid solution                Component        Moles  Delta moles   Mole fract
-
-Calcite                                    5.00e-004
-                                Calcite    4.91e-004    4.91e-004    9.83e-001
-                          CaCO2[18O](s)    3.03e-006    3.03e-006    6.05e-003
-                          CaCO[18O]2(s)    6.21e-009    6.21e-009    1.24e-005
-                           CaC[18O]3(s)    4.25e-012    4.25e-012    8.50e-009
-                           Ca[13C]O3(s)    5.51e-006    5.51e-006    1.10e-002
-                      Ca[13C]O2[18O](s)    3.39e-008    3.39e-008    6.78e-005
-                      Ca[13C]O[18O]2(s)    6.96e-011    6.96e-011    1.39e-007
-                       Ca[13C][18O]3(s)    4.76e-014    4.76e-014    9.52e-011
-                           Ca[14C]O3(s)    4.43e-019    4.43e-019    8.86e-016
-                      Ca[14C]O2[18O](s)    2.73e-021    2.73e-021    5.45e-018
-                      Ca[14C]O[18O]2(s)    5.60e-024    5.60e-024    1.12e-020
-                       Ca[14C][18O]3(s)    3.83e-027    2.83e-027    7.66e-024
-
---------------------------------Isotope Ratios---------------------------------
-
-            Isotope Ratio	       Ratio	    Input Units
-
-     R(18O)              	1.99521e-003	        -4.9843  permil    
-     R(13C)              	1.11645e-002	        -1.4042  permil    
-     R(14C)              	8.95064e-016	       0.076118  pmc       
-     R(18O) H2O(l)       	1.99520e-003	        -4.9858  permil    
-     R(18O) OH-          	1.92124e-003	        -41.873  permil    
-     R(18O) H3O+         	2.04134e-003	         18.022  permil    
-     R(13C) CO2(aq)      	1.10846e-002	        -8.5507  permil    
-     R(14C) CO2(aq)      	8.82290e-016	       0.075032  pmc       
-     R(18O) CO2(aq)      	2.07917e-003	         36.888  permil    
-     R(18O) HCO3-        	1.99520e-003	        -4.9858  permil    
-     R(13C) HCO3-        	1.11810e-002	       0.074756  permil    
-     R(14C) HCO3-        	8.97708e-016	       0.076343  pmc       
-     R(18O) CO3-2        	1.99520e-003	        -4.9858  permil    
-     R(13C) CO3-2        	1.11650e-002	        -1.3604  permil    
-     R(14C) CO3-2        	8.95133e-016	       0.076124  pmc       
-     R(13C) CH4(aq)      	1.10846e-002	        -8.5507  permil    
-     R(14C) CH4(aq)      	8.82290e-016	       0.075032  pmc       
-     R(18O) Calcite      	2.05264e-003	         23.661  permil    
-     R(13C) Calcite      	1.12032e-002	         2.0556  permil    
-     R(14C) Calcite      	9.01268e-016	       0.076646  pmc       
-
---------------------------------Isotope Alphas---------------------------------
-
-                                                              1000ln(Alpha)
-                                                         ----------------------
-     Isotope Ratio                   Solution alpha      Solution        25.0 C
-
-Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
-Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
-Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1  -4.3299e-012             0
-Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
-Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1  -1.6671e-009             0
-Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
-Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
-Alpha 13C CH4(aq)/CO2(aq)                         1   1.4433e-011             0
-Alpha 14C CH4(aq)/CO2(aq)                         1   8.4377e-012             0
-Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
-Alpha 13C Calcite/CO2(aq)                    1.0107        10.641        10.641
-Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	C                5.840e-003  5.823e-003
-	Ca               2.451e-003  2.444e-003
-	[13C]            6.520e-005  6.501e-005
-	[14C]            5.227e-018  5.212e-018
-	[18O]            1.109e-001  1.106e-001
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   6.989      Charge balance
-                                       pe  =  -2.130      Adjusted to redox equilibrium
-                        Activity of water  =   0.998
-                           Ionic strength  =  7.138e-003
-                       Mass of water (kg)  =  9.971e-001
-                 Total alkalinity (eq/kg)  =  4.902e-003
-                       Total CO2 (mol/kg)  =  5.840e-003
-                      Temperature (deg C)  =  25.00
-                  Electrical balance (eq)  = -2.568e-015
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  24
-                                  Total H  = 1.110126e+002
-                                  Total O  = 5.540996e+001
-
-----------------------------Distribution of species----------------------------
-
-                                               Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
-
-   H3O+           1.111e-007  1.027e-007    -6.954    -6.989    -0.034     (0)  
-   OH-            1.063e-007  9.713e-008    -6.973    -7.013    -0.039     (0)  
-   H2O            5.556e+001  9.980e-001     1.745    -0.001     0.000     18.07
-C(-4)        3.404e-018
-   CH4            3.404e-018  3.409e-018   -17.468   -17.467     0.001     (0)  
-C(4)         5.840e-003
-   HCO3-          4.703e-003  4.303e-003    -2.328    -2.366    -0.039     (0)  
-   CO2            9.958e-004  9.974e-004    -3.002    -3.001     0.001     (0)  
-   CaHCO3+        9.932e-005  9.111e-005    -4.003    -4.040    -0.037     (0)  
-   HC[18O]O2-     9.384e-006  8.585e-006    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-     9.384e-006  8.585e-006    -5.028    -5.066    -0.039     (0)  
-   HCO2[18O]-     9.384e-006  8.585e-006    -5.028    -5.066    -0.039     (0)  
-   CaCO3          5.460e-006  5.469e-006    -5.263    -5.262     0.001     (0)  
-   CO[18O]        4.141e-006  4.148e-006    -5.383    -5.382     0.001     (0)  
-   CO3-2          2.801e-006  1.962e-006    -5.553    -5.707    -0.155     (0)  
-   CaHCO2[18O]+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaCO2[18O]     3.268e-008  3.274e-008    -7.486    -7.485     0.001     (0)  
-   HC[18O]O[18O]-  1.872e-008  1.713e-008    -7.728    -7.766    -0.039     (0)  
-   HCO[18O]2-     1.872e-008  1.713e-008    -7.728    -7.766    -0.039     (0)  
-   HC[18O]2O-     1.872e-008  1.713e-008    -7.728    -7.766    -0.039     (0)  
-   CO2[18O]-2     1.677e-008  1.175e-008    -7.776    -7.930    -0.155     (0)  
-Ca           2.451e-003
-   Ca+2           2.345e-003  1.659e-003    -2.630    -2.780    -0.150     (0)  
-   CaHCO3+        9.932e-005  9.111e-005    -4.003    -4.040    -0.037     (0)  
-   CaCO3          5.460e-006  5.469e-006    -5.263    -5.262     0.001     (0)  
-   CaH[13C]O3+    1.111e-006  1.019e-006    -5.954    -5.992    -0.037     (0)  
-   CaHCO2[18O]+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   Ca[13C]O3      6.097e-008  6.107e-008    -7.215    -7.214     0.001     (0)  
-   CaCO2[18O]     3.268e-008  3.274e-008    -7.486    -7.485     0.001     (0)  
-H(0)         2.727e-013
-   H2             1.364e-013  1.366e-013   -12.865   -12.865     0.001     (0)  
-O(0)         0.000e+000
-   O2             0.000e+000  0.000e+000   -66.653   -66.653     0.001     (0)  
-   O[18O]         0.000e+000  0.000e+000   -69.052   -69.052     0.001     (0)  
-[13C](-4)    3.773e-020
-   [13C]H4        3.773e-020  3.779e-020   -19.423   -19.423     0.001     (0)  
-[13C](4)     6.520e-005
-   H[13C]O3-      5.259e-005  4.811e-005    -4.279    -4.318    -0.039     (0)  
-   [13C]O2        1.104e-005  1.106e-005    -4.957    -4.956     0.001     (0)  
-   CaH[13C]O3+    1.111e-006  1.019e-006    -5.954    -5.992    -0.037     (0)  
-   H[13C][18O]O2-  1.049e-007  9.599e-008    -6.979    -7.018    -0.039     (0)  
-   H[13C]O[18O]O-  1.049e-007  9.599e-008    -6.979    -7.018    -0.039     (0)  
-   H[13C]O2[18O]-  1.049e-007  9.599e-008    -6.979    -7.018    -0.039     (0)  
-   Ca[13C]O3      6.097e-008  6.107e-008    -7.215    -7.214     0.001     (0)  
-   [13C]O[18O]    4.590e-008  4.597e-008    -7.338    -7.337     0.001     (0)  
-   [13C]O3-2      3.127e-008  2.191e-008    -7.505    -7.659    -0.155     (0)  
-   CaH[13C][18O]O2+  2.216e-009  2.033e-009    -8.654    -8.692    -0.037     (0)  
-   CaH[13C]O2[18O]+  2.216e-009  2.033e-009    -8.654    -8.692    -0.037     (0)  
-   CaH[13C]O[18O]O+  2.216e-009  2.033e-009    -8.654    -8.692    -0.037     (0)  
-   Ca[13C]O2[18O]  3.649e-010  3.655e-010    -9.438    -9.437     0.001     (0)  
-   H[13C][18O]O[18O]-  2.093e-010  1.915e-010    -9.679    -9.718    -0.039     (0)  
-   H[13C][18O]2O-  2.093e-010  1.915e-010    -9.679    -9.718    -0.039     (0)  
-   H[13C]O[18O]2-  2.093e-010  1.915e-010    -9.679    -9.718    -0.039     (0)  
-   [13C]O2[18O]-2  1.872e-010  1.311e-010    -9.728    -9.882    -0.155     (0)  
-[14C](-4)    3.003e-033
-   [14C]H4        3.003e-033  3.008e-033   -32.522   -32.522     0.001     (0)  
-[14C](4)     5.227e-018
-   H[14C]O3-      4.222e-018  3.863e-018   -17.374   -17.413    -0.039     (0)  
-   [14C]O2        8.786e-019  8.800e-019   -18.056   -18.056     0.001     (0)  
-   CaH[14C]O3+    8.916e-020  8.179e-020   -19.050   -19.087    -0.037     (0)  
-   H[14C][18O]O2-  8.424e-021  7.707e-021   -20.074   -20.113    -0.039     (0)  
-   H[14C]O[18O]O-  8.424e-021  7.707e-021   -20.074   -20.113    -0.039     (0)  
-   H[14C]O2[18O]-  8.424e-021  7.707e-021   -20.074   -20.113    -0.039     (0)  
-   Ca[14C]O3      4.888e-021  4.896e-021   -20.311   -20.310     0.001     (0)  
-   [14C]O[18O]    3.653e-021  3.659e-021   -20.437   -20.437     0.001     (0)  
-   [14C]O3-2      2.507e-021  1.757e-021   -20.601   -20.755    -0.155     (0)  
-   CaH[14C]O2[18O]+  1.779e-022  1.632e-022   -21.750   -21.787    -0.037     (0)  
-   CaH[14C][18O]O2+  1.779e-022  1.632e-022   -21.750   -21.787    -0.037     (0)  
-   CaH[14C]O[18O]O+  1.779e-022  1.632e-022   -21.750   -21.787    -0.037     (0)  
-   Ca[14C]O2[18O]  2.926e-023  2.930e-023   -22.534   -22.533     0.001     (0)  
-   H[14C]O[18O]2-  1.681e-023  1.538e-023   -22.774   -22.813    -0.039     (0)  
-   H[14C][18O]2O-  1.681e-023  1.538e-023   -22.774   -22.813    -0.039     (0)  
-   H[14C][18O]O[18O]-  1.681e-023  1.538e-023   -22.774   -22.813    -0.039     (0)  
-   [14C]O2[18O]-2  1.501e-023  1.051e-023   -22.824   -22.978    -0.155     (0)  
-[18O](-2)    1.109e-001
-   H2[18O]        1.108e-001  1.991e-003    -0.955    -2.701    -1.746     (0)  
-   HCO2[18O]-     9.384e-006  8.585e-006    -5.028    -5.066    -0.039     (0)  
-   HC[18O]O2-     9.384e-006  8.585e-006    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-     9.384e-006  8.585e-006    -5.028    -5.066    -0.039     (0)  
-   CO[18O]        4.141e-006  4.148e-006    -5.383    -5.382     0.001     (0)  
-   CaHCO2[18O]+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-[18O](0)     0.000e+000
-   O[18O]         0.000e+000  0.000e+000   -69.052   -69.052     0.001     (0)  
-   [18O]2         0.000e+000  0.000e+000   -72.053   -72.053     0.001     (0)  
-
-------------------------------Saturation indices-------------------------------
-
-	Phase               SI   log IAP   log K(298 K,   1 atm)
-
-	[13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
-	[13C]H4(g)      -16.56    -19.42   -2.86  [13C]H4
-	[13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
-	[13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
-	[14C][18O]2(g)  -21.95    -23.46   -1.50  [14C][18O]2
-	[14C]H4(g)      -29.66    -32.52   -2.86  [14C]H4
-	[14C]O2(g)      -16.59    -18.06   -1.47  [14C]O2
-	[14C]O[18O](g)  -18.97    -20.76   -1.79  [14C]O[18O]
-	[18O]2(g)       -69.76    -72.05   -2.29  [18O]2
-	C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
-	Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
-	Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
-	Ca[13C]O3(s)     -1.96      6.24    8.20  Ca[13C]O3
-	Ca[13C]O[18O]2(s)  -6.86      0.84    7.69  Ca[13C]O[18O]2
-	Ca[14C][18O]3(s) -23.12    -14.96    8.15  Ca[14C][18O]3
-	Ca[14C]O2[18O](s) -17.26     -9.56    7.70  Ca[14C]O2[18O]
-	Ca[14C]O3(s)    -15.05     -6.86    8.19  Ca[14C]O3
-	Ca[14C]O[18O]2(s) -19.95    -12.26    7.69  Ca[14C]O[18O]2
-	CaC[18O]3(s)     -8.07      0.09    8.16  CaC[18O]3
-	CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
-	CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
-	Calcite          -0.01     -8.49   -8.48  CaCO3
-	CH4(g)          -14.61    -17.47   -2.86  CH4
-	CO2(g)           -1.53     -3.00   -1.47  CO2
-	CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-	H2(g)            -9.71    -12.86   -3.15  H2
-	H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
-	H2O(g)           -1.51     -0.00    1.51  H2O
-	O2(g)           -63.76    -66.65   -2.89  O2
-	O[18O](g)       -66.46    -69.35   -2.89  O[18O]
-
-
-------------------
-End of simulation.
-------------------
-
--------------------------------------
-Reading input data for simulation 94.
--------------------------------------
-
-	USE solution 1	
-	USE solid_solution 1	
-	USE reaction 1	
-	SAVE solution 1	        
-	END	
------------------------------------------
-Beginning of batch-reaction calculations.
------------------------------------------
-
-Reaction step 1.
-
-Using solution 1.	Solution after simulation 93.
-Using solid solution assemblage 1.	With [14C]
-Using reaction 1.	
-
-Reaction 1.	
-
-	 5.000e-004 moles of the following reaction have been added:
-
-	                 Relative
-	Reactant            moles
-
-	CaCO2[18O](s)        0.00608
-	CaCO[18O]2(s)        0.00001
-	CaC[18O]3(s)         0.00000
-	Ca[13C]O2[18O](s)      0.00007
-	Ca[13C]O3(s)         0.01101
-	Ca[13C]O[18O]2(s)      0.00000
-	Ca[13C][18O]3(s)      0.00000
-	Calcite              0.98283
-
-	                 Relative
-	Element             moles
-	C                    0.98893
-	Ca                   1.00000
-	O                    2.99384
-	[13C]                0.01108
-	[18O]                0.00618
-
-----------------------------------User print-----------------------------------
-
-Calcite added:   4.3500e-002 
-
---------------------------------Solid solutions--------------------------------
-
-
-Solid solution                Component        Moles  Delta moles   Mole fract
-
-Calcite                                    5.00e-004
-                                Calcite    4.91e-004    4.91e-004    9.83e-001
-                          CaCO2[18O](s)    3.03e-006    3.03e-006    6.05e-003
-                          CaCO[18O]2(s)    6.21e-009    6.21e-009    1.24e-005
-                           CaC[18O]3(s)    4.25e-012    4.25e-012    8.50e-009
-                           Ca[13C]O3(s)    5.51e-006    5.51e-006    1.10e-002
-                      Ca[13C]O2[18O](s)    3.39e-008    3.39e-008    6.78e-005
-                      Ca[13C]O[18O]2(s)    6.96e-011    6.96e-011    1.39e-007
-                       Ca[13C][18O]3(s)    4.76e-014    4.76e-014    9.52e-011
-                           Ca[14C]O3(s)    4.08e-019    4.08e-019    8.16e-016
-                      Ca[14C]O2[18O](s)    2.51e-021    2.51e-021    5.03e-018
-                      Ca[14C]O[18O]2(s)    5.16e-024    5.16e-024    1.03e-020
-                       Ca[14C][18O]3(s)    3.53e-027    2.53e-027    7.06e-024
-
---------------------------------Isotope Ratios---------------------------------
-
-            Isotope Ratio	       Ratio	    Input Units
-
-     R(18O)              	1.99521e-003	        -4.9842  permil    
-     R(13C)              	1.11645e-002	        -1.4029  permil    
-     R(14C)              	8.24558e-016	       0.070122  pmc       
-     R(18O) H2O(l)       	1.99520e-003	        -4.9857  permil    
-     R(18O) OH-          	1.92124e-003	        -41.873  permil    
-     R(18O) H3O+         	2.04134e-003	         18.022  permil    
-     R(13C) CO2(aq)      	1.10846e-002	        -8.5495  permil    
-     R(14C) CO2(aq)      	8.12790e-016	       0.069121  pmc       
-     R(18O) CO2(aq)      	2.07917e-003	         36.889  permil    
-     R(18O) HCO3-        	1.99520e-003	        -4.9857  permil    
-     R(13C) HCO3-        	1.11811e-002	       0.076037  permil    
-     R(14C) HCO3-        	8.26993e-016	       0.070329  pmc       
-     R(18O) CO3-2        	1.99520e-003	        -4.9857  permil    
-     R(13C) CO3-2        	1.11650e-002	        -1.3592  permil    
-     R(14C) CO3-2        	8.24621e-016	       0.070128  pmc       
-     R(13C) CH4(aq)      	1.10846e-002	        -8.5495  permil    
-     R(14C) CH4(aq)      	8.12790e-016	       0.069121  pmc       
-     R(18O) Calcite      	2.05264e-003	         23.661  permil    
-     R(13C) Calcite      	1.12032e-002	         2.0568  permil    
-     R(14C) Calcite      	8.30273e-016	       0.070608  pmc       
-
---------------------------------Isotope Alphas---------------------------------
-
-                                                              1000ln(Alpha)
-                                                         ----------------------
-     Isotope Ratio                   Solution alpha      Solution        25.0 C
-
-Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
-Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
-Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1  -7.9936e-012             0
-Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
-Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1  -1.6557e-009             0
-Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
-Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
-Alpha 13C CH4(aq)/CO2(aq)                         1   9.3259e-012             0
-Alpha 14C CH4(aq)/CO2(aq)                         1   1.7542e-011             0
-Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
-Alpha 13C Calcite/CO2(aq)                    1.0107        10.641        10.641
-Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	C                5.840e-003  5.823e-003
-	Ca               2.451e-003  2.444e-003
-	[13C]            6.520e-005  6.501e-005
-	[14C]            4.815e-018  4.801e-018
-	[18O]            1.109e-001  1.106e-001
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   6.989      Charge balance
-                                       pe  =  -2.140      Adjusted to redox equilibrium
-                        Activity of water  =   0.998
-                           Ionic strength  =  7.138e-003
-                       Mass of water (kg)  =  9.971e-001
-                 Total alkalinity (eq/kg)  =  4.902e-003
-                       Total CO2 (mol/kg)  =  5.840e-003
-                      Temperature (deg C)  =  25.00
-                  Electrical balance (eq)  = -2.583e-015
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  24
-                                  Total H  = 1.110126e+002
-                                  Total O  = 5.540996e+001
-
-----------------------------Distribution of species----------------------------
-
-                                               Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
-
-   H3O+           1.111e-007  1.027e-007    -6.954    -6.989    -0.034     (0)  
-   OH-            1.063e-007  9.713e-008    -6.973    -7.013    -0.039     (0)  
-   H2O            5.556e+001  9.980e-001     1.745    -0.001     0.000     18.07
-C(-4)        4.027e-018
-   CH4            4.027e-018  4.034e-018   -17.395   -17.394     0.001     (0)  
-C(4)         5.840e-003
-   HCO3-          4.703e-003  4.303e-003    -2.328    -2.366    -0.039     (0)  
-   CO2            9.958e-004  9.974e-004    -3.002    -3.001     0.001     (0)  
-   CaHCO3+        9.932e-005  9.111e-005    -4.003    -4.040    -0.037     (0)  
-   HCO[18O]O-     9.384e-006  8.585e-006    -5.028    -5.066    -0.039     (0)  
-   HCO2[18O]-     9.384e-006  8.585e-006    -5.028    -5.066    -0.039     (0)  
-   HC[18O]O2-     9.384e-006  8.585e-006    -5.028    -5.066    -0.039     (0)  
-   CaCO3          5.460e-006  5.469e-006    -5.263    -5.262     0.001     (0)  
-   CO[18O]        4.141e-006  4.148e-006    -5.383    -5.382     0.001     (0)  
-   CO3-2          2.801e-006  1.962e-006    -5.553    -5.707    -0.155     (0)  
-   CaHCO2[18O]+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaCO2[18O]     3.268e-008  3.274e-008    -7.486    -7.485     0.001     (0)  
-   HC[18O]O[18O]-  1.872e-008  1.713e-008    -7.728    -7.766    -0.039     (0)  
-   HCO[18O]2-     1.872e-008  1.713e-008    -7.728    -7.766    -0.039     (0)  
-   HC[18O]2O-     1.872e-008  1.713e-008    -7.728    -7.766    -0.039     (0)  
-   CO2[18O]-2     1.677e-008  1.175e-008    -7.776    -7.930    -0.155     (0)  
-Ca           2.451e-003
-   Ca+2           2.345e-003  1.659e-003    -2.630    -2.780    -0.150     (0)  
-   CaHCO3+        9.932e-005  9.111e-005    -4.003    -4.040    -0.037     (0)  
-   CaCO3          5.460e-006  5.469e-006    -5.263    -5.262     0.001     (0)  
-   CaH[13C]O3+    1.111e-006  1.019e-006    -5.954    -5.992    -0.037     (0)  
-   CaHCO2[18O]+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   Ca[13C]O3      6.097e-008  6.107e-008    -7.215    -7.214     0.001     (0)  
-   CaCO2[18O]     3.268e-008  3.274e-008    -7.486    -7.485     0.001     (0)  
-H(0)         2.845e-013
-   H2             1.422e-013  1.425e-013   -12.847   -12.846     0.001     (0)  
-O(0)         0.000e+000
-   O2             0.000e+000  0.000e+000   -66.690   -66.689     0.001     (0)  
-   O[18O]         0.000e+000  0.000e+000   -69.089   -69.088     0.001     (0)  
-[13C](-4)    4.464e-020
-   [13C]H4        4.464e-020  4.472e-020   -19.350   -19.350     0.001     (0)  
-[13C](4)     6.520e-005
-   H[13C]O3-      5.259e-005  4.811e-005    -4.279    -4.318    -0.039     (0)  
-   [13C]O2        1.104e-005  1.106e-005    -4.957    -4.956     0.001     (0)  
-   CaH[13C]O3+    1.111e-006  1.019e-006    -5.954    -5.992    -0.037     (0)  
-   H[13C]O[18O]O-  1.049e-007  9.599e-008    -6.979    -7.018    -0.039     (0)  
-   H[13C]O2[18O]-  1.049e-007  9.599e-008    -6.979    -7.018    -0.039     (0)  
-   H[13C][18O]O2-  1.049e-007  9.599e-008    -6.979    -7.018    -0.039     (0)  
-   Ca[13C]O3      6.097e-008  6.107e-008    -7.215    -7.214     0.001     (0)  
-   [13C]O[18O]    4.590e-008  4.597e-008    -7.338    -7.337     0.001     (0)  
-   [13C]O3-2      3.127e-008  2.191e-008    -7.505    -7.659    -0.155     (0)  
-   CaH[13C]O2[18O]+  2.216e-009  2.033e-009    -8.654    -8.692    -0.037     (0)  
-   CaH[13C]O[18O]O+  2.216e-009  2.033e-009    -8.654    -8.692    -0.037     (0)  
-   CaH[13C][18O]O2+  2.216e-009  2.033e-009    -8.654    -8.692    -0.037     (0)  
-   Ca[13C]O2[18O]  3.649e-010  3.655e-010    -9.438    -9.437     0.001     (0)  
-   H[13C][18O]O[18O]-  2.093e-010  1.915e-010    -9.679    -9.718    -0.039     (0)  
-   H[13C][18O]2O-  2.093e-010  1.915e-010    -9.679    -9.718    -0.039     (0)  
-   H[13C]O[18O]2-  2.093e-010  1.915e-010    -9.679    -9.718    -0.039     (0)  
-   [13C]O2[18O]-2  1.872e-010  1.311e-010    -9.728    -9.882    -0.155     (0)  
-[14C](-4)    3.273e-033
-   [14C]H4        3.273e-033  3.279e-033   -32.485   -32.484     0.001     (0)  
-[14C](4)     4.815e-018
-   H[14C]O3-      3.890e-018  3.559e-018   -17.410   -17.449    -0.039     (0)  
-   [14C]O2        8.094e-019  8.107e-019   -18.092   -18.091     0.001     (0)  
-   CaH[14C]O3+    8.214e-020  7.535e-020   -19.085   -19.123    -0.037     (0)  
-   H[14C][18O]O2-  7.761e-021  7.100e-021   -20.110   -20.149    -0.039     (0)  
-   H[14C]O[18O]O-  7.761e-021  7.100e-021   -20.110   -20.149    -0.039     (0)  
-   H[14C]O2[18O]-  7.761e-021  7.100e-021   -20.110   -20.149    -0.039     (0)  
-   Ca[14C]O3      4.503e-021  4.510e-021   -20.347   -20.346     0.001     (0)  
-   [14C]O[18O]    3.366e-021  3.371e-021   -20.473   -20.472     0.001     (0)  
-   [14C]O3-2      2.310e-021  1.618e-021   -20.636   -20.791    -0.155     (0)  
-   CaH[14C]O2[18O]+  1.639e-022  1.503e-022   -21.785   -21.823    -0.037     (0)  
-   CaH[14C][18O]O2+  1.639e-022  1.503e-022   -21.785   -21.823    -0.037     (0)  
-   CaH[14C]O[18O]O+  1.639e-022  1.503e-022   -21.785   -21.823    -0.037     (0)  
-   Ca[14C]O2[18O]  2.695e-023  2.700e-023   -22.569   -22.569     0.001     (0)  
-   H[14C][18O]2O-  1.548e-023  1.417e-023   -22.810   -22.849    -0.039     (0)  
-   H[14C][18O]O[18O]-  1.548e-023  1.417e-023   -22.810   -22.849    -0.039     (0)  
-   H[14C]O[18O]2-  1.548e-023  1.417e-023   -22.810   -22.849    -0.039     (0)  
-   [14C]O2[18O]-2  1.383e-023  9.686e-024   -22.859   -23.014    -0.155     (0)  
-[18O](-2)    1.109e-001
-   H2[18O]        1.108e-001  1.991e-003    -0.955    -2.701    -1.746     (0)  
-   HCO2[18O]-     9.384e-006  8.585e-006    -5.028    -5.066    -0.039     (0)  
-   HC[18O]O2-     9.384e-006  8.585e-006    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-     9.384e-006  8.585e-006    -5.028    -5.066    -0.039     (0)  
-   CO[18O]        4.141e-006  4.148e-006    -5.383    -5.382     0.001     (0)  
-   CaHCO2[18O]+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-[18O](0)     0.000e+000
-   O[18O]         0.000e+000  0.000e+000   -69.089   -69.088     0.001     (0)  
-   [18O]2         0.000e+000  0.000e+000   -72.090   -72.089     0.001     (0)  
-
-------------------------------Saturation indices-------------------------------
-
-	Phase               SI   log IAP   log K(298 K,   1 atm)
-
-	[13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
-	[13C]H4(g)      -16.49    -19.35   -2.86  [13C]H4
-	[13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
-	[13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
-	[14C][18O]2(g)  -21.99    -23.49   -1.50  [14C][18O]2
-	[14C]H4(g)      -29.62    -32.48   -2.86  [14C]H4
-	[14C]O2(g)      -16.62    -18.09   -1.47  [14C]O2
-	[14C]O[18O](g)  -19.00    -20.79   -1.79  [14C]O[18O]
-	[18O]2(g)       -69.80    -72.09   -2.29  [18O]2
-	C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
-	Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
-	Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
-	Ca[13C]O3(s)     -1.96      6.24    8.20  Ca[13C]O3
-	Ca[13C]O[18O]2(s)  -6.86      0.84    7.69  Ca[13C]O[18O]2
-	Ca[14C][18O]3(s) -23.15    -15.00    8.15  Ca[14C][18O]3
-	Ca[14C]O2[18O](s) -17.30     -9.60    7.70  Ca[14C]O2[18O]
-	Ca[14C]O3(s)    -15.09     -6.90    8.19  Ca[14C]O3
-	Ca[14C]O[18O]2(s) -19.99    -12.30    7.69  Ca[14C]O[18O]2
-	CaC[18O]3(s)     -8.07      0.09    8.16  CaC[18O]3
-	CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
-	CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
-	Calcite          -0.01     -8.49   -8.48  CaCO3
-	CH4(g)          -14.53    -17.39   -2.86  CH4
-	CO2(g)           -1.53     -3.00   -1.47  CO2
-	CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-	H2(g)            -9.70    -12.85   -3.15  H2
-	H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
-	H2O(g)           -1.51     -0.00    1.51  H2O
-	O2(g)           -63.80    -66.69   -2.89  O2
-	O[18O](g)       -66.50    -69.39   -2.89  O[18O]
-
-
-------------------
-End of simulation.
-------------------
-
--------------------------------------
-Reading input data for simulation 95.
--------------------------------------
-
-	USE solution 1	
-	USE solid_solution 1	
-	USE reaction 1	
-	SAVE solution 1	        
-	END	
------------------------------------------
-Beginning of batch-reaction calculations.
------------------------------------------
-
-Reaction step 1.
-
-Using solution 1.	Solution after simulation 94.
-Using solid solution assemblage 1.	With [14C]
-Using reaction 1.	
-
-Reaction 1.	
-
-	 5.000e-004 moles of the following reaction have been added:
-
-	                 Relative
-	Reactant            moles
-
-	CaCO2[18O](s)        0.00608
-	CaCO[18O]2(s)        0.00001
-	CaC[18O]3(s)         0.00000
-	Ca[13C]O2[18O](s)      0.00007
-	Ca[13C]O3(s)         0.01101
-	Ca[13C]O[18O]2(s)      0.00000
-	Ca[13C][18O]3(s)      0.00000
-	Calcite              0.98283
-
-	                 Relative
-	Element             moles
-	C                    0.98893
-	Ca                   1.00000
-	O                    2.99384
-	[13C]                0.01108
-	[18O]                0.00618
-
-----------------------------------User print-----------------------------------
-
-Calcite added:   4.4000e-002 
-
---------------------------------Solid solutions--------------------------------
-
-
-Solid solution                Component        Moles  Delta moles   Mole fract
-
-Calcite                                    5.00e-004
-                                Calcite    4.91e-004    4.91e-004    9.83e-001
-                          CaCO2[18O](s)    3.03e-006    3.03e-006    6.05e-003
-                          CaCO[18O]2(s)    6.21e-009    6.21e-009    1.24e-005
-                           CaC[18O]3(s)    4.25e-012    4.25e-012    8.50e-009
-                           Ca[13C]O3(s)    5.51e-006    5.51e-006    1.10e-002
-                      Ca[13C]O2[18O](s)    3.39e-008    3.39e-008    6.78e-005
-                      Ca[13C]O[18O]2(s)    6.96e-011    6.96e-011    1.39e-007
-                       Ca[13C][18O]3(s)    4.76e-014    4.76e-014    9.52e-011
-                           Ca[14C]O3(s)    3.76e-019    3.76e-019    7.52e-016
-                      Ca[14C]O2[18O](s)    2.31e-021    2.31e-021    4.63e-018
-                      Ca[14C]O[18O]2(s)    4.75e-024    4.75e-024    9.50e-021
-                       Ca[14C][18O]3(s)    3.25e-027    2.25e-027    6.50e-024
-
---------------------------------Isotope Ratios---------------------------------
-
-            Isotope Ratio	       Ratio	    Input Units
-
-     R(18O)              	1.99521e-003	         -4.984  permil    
-     R(13C)              	1.11645e-002	        -1.4017  permil    
-     R(14C)              	7.59606e-016	       0.064598  pmc       
-     R(18O) H2O(l)       	1.99520e-003	        -4.9855  permil    
-     R(18O) OH-          	1.92124e-003	        -41.873  permil    
-     R(18O) H3O+         	2.04134e-003	         18.022  permil    
-     R(13C) CO2(aq)      	1.10846e-002	        -8.5483  permil    
-     R(14C) CO2(aq)      	7.48764e-016	       0.063677  pmc       
-     R(18O) CO2(aq)      	2.07917e-003	         36.889  permil    
-     R(18O) HCO3-        	1.99520e-003	        -4.9855  permil    
-     R(13C) HCO3-        	1.11811e-002	       0.077217  permil    
-     R(14C) HCO3-        	7.61849e-016	       0.064789  pmc       
-     R(18O) CO3-2        	1.99520e-003	        -4.9855  permil    
-     R(13C) CO3-2        	1.11650e-002	         -1.358  permil    
-     R(14C) CO3-2        	7.59664e-016	       0.064603  pmc       
-     R(13C) CH4(aq)      	1.10846e-002	        -8.5483  permil    
-     R(14C) CH4(aq)      	7.48764e-016	       0.063677  pmc       
-     R(18O) Calcite      	2.05264e-003	         23.661  permil    
-     R(13C) Calcite      	1.12032e-002	          2.058  permil    
-     R(14C) Calcite      	7.64870e-016	       0.065046  pmc       
-
---------------------------------Isotope Alphas---------------------------------
-
-                                                              1000ln(Alpha)
-                                                         ----------------------
-     Isotope Ratio                   Solution alpha      Solution        25.0 C
-
-Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
-Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
-Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1  -4.4409e-013             0
-Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
-Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1  -1.7565e-009             0
-Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
-Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
-Alpha 13C CH4(aq)/CO2(aq)                         1  -1.1102e-011             0
-Alpha 14C CH4(aq)/CO2(aq)                         1  -2.1316e-011             0
-Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
-Alpha 13C Calcite/CO2(aq)                    1.0107        10.641        10.641
-Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	C                5.840e-003  5.823e-003
-	Ca               2.451e-003  2.444e-003
-	[13C]            6.520e-005  6.501e-005
-	[14C]            4.436e-018  4.423e-018
-	[18O]            1.109e-001  1.106e-001
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   6.989      Charge balance
-                                       pe  =  -2.173      Adjusted to redox equilibrium
-                        Activity of water  =   0.998
-                           Ionic strength  =  7.138e-003
-                       Mass of water (kg)  =  9.971e-001
-                 Total alkalinity (eq/kg)  =  4.902e-003
-                       Total CO2 (mol/kg)  =  5.840e-003
-                      Temperature (deg C)  =  25.00
-                  Electrical balance (eq)  = -2.530e-015
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  25
-                                  Total H  = 1.110126e+002
-                                  Total O  = 5.540996e+001
-
-----------------------------Distribution of species----------------------------
-
-                                               Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
-
-   H3O+           1.111e-007  1.027e-007    -6.954    -6.989    -0.034     (0)  
-   OH-            1.063e-007  9.713e-008    -6.973    -7.013    -0.039     (0)  
-   H2O            5.556e+001  9.980e-001     1.745    -0.001     0.000     18.07
-C(-4)        7.437e-018
-   CH4            7.437e-018  7.449e-018   -17.129   -17.128     0.001     (0)  
-C(4)         5.840e-003
-   HCO3-          4.703e-003  4.303e-003    -2.328    -2.366    -0.039     (0)  
-   CO2            9.958e-004  9.974e-004    -3.002    -3.001     0.001     (0)  
-   CaHCO3+        9.932e-005  9.111e-005    -4.003    -4.040    -0.037     (0)  
-   HCO2[18O]-     9.384e-006  8.585e-006    -5.028    -5.066    -0.039     (0)  
-   HC[18O]O2-     9.384e-006  8.585e-006    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-     9.384e-006  8.585e-006    -5.028    -5.066    -0.039     (0)  
-   CaCO3          5.460e-006  5.469e-006    -5.263    -5.262     0.001     (0)  
-   CO[18O]        4.141e-006  4.148e-006    -5.383    -5.382     0.001     (0)  
-   CO3-2          2.801e-006  1.962e-006    -5.553    -5.707    -0.155     (0)  
-   CaHCO2[18O]+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaCO2[18O]     3.268e-008  3.274e-008    -7.486    -7.485     0.001     (0)  
-   HC[18O]O[18O]-  1.872e-008  1.713e-008    -7.728    -7.766    -0.039     (0)  
-   HCO[18O]2-     1.872e-008  1.713e-008    -7.728    -7.766    -0.039     (0)  
-   HC[18O]2O-     1.872e-008  1.713e-008    -7.728    -7.766    -0.039     (0)  
-   CO2[18O]-2     1.677e-008  1.175e-008    -7.776    -7.930    -0.155     (0)  
-Ca           2.451e-003
-   Ca+2           2.345e-003  1.659e-003    -2.630    -2.780    -0.150     (0)  
-   CaHCO3+        9.932e-005  9.111e-005    -4.003    -4.040    -0.037     (0)  
-   CaCO3          5.460e-006  5.469e-006    -5.263    -5.262     0.001     (0)  
-   CaH[13C]O3+    1.111e-006  1.019e-006    -5.954    -5.992    -0.037     (0)  
-   CaHCO2[18O]+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   Ca[13C]O3      6.097e-008  6.107e-008    -7.215    -7.214     0.001     (0)  
-   CaCO2[18O]     3.268e-008  3.274e-008    -7.486    -7.485     0.001     (0)  
-H(0)         3.316e-013
-   H2             1.658e-013  1.661e-013   -12.780   -12.780     0.001     (0)  
-O(0)         0.000e+000
-   O2             0.000e+000  0.000e+000   -66.823   -66.822     0.001     (0)  
-   O[18O]         0.000e+000  0.000e+000   -69.222   -69.221     0.001     (0)  
-[13C](-4)    8.243e-020
-   [13C]H4        8.243e-020  8.257e-020   -19.084   -19.083     0.001     (0)  
-[13C](4)     6.520e-005
-   H[13C]O3-      5.259e-005  4.811e-005    -4.279    -4.318    -0.039     (0)  
-   [13C]O2        1.104e-005  1.106e-005    -4.957    -4.956     0.001     (0)  
-   CaH[13C]O3+    1.111e-006  1.019e-006    -5.954    -5.992    -0.037     (0)  
-   H[13C]O2[18O]-  1.049e-007  9.599e-008    -6.979    -7.018    -0.039     (0)  
-   H[13C][18O]O2-  1.049e-007  9.599e-008    -6.979    -7.018    -0.039     (0)  
-   H[13C]O[18O]O-  1.049e-007  9.599e-008    -6.979    -7.018    -0.039     (0)  
-   Ca[13C]O3      6.097e-008  6.107e-008    -7.215    -7.214     0.001     (0)  
-   [13C]O[18O]    4.590e-008  4.597e-008    -7.338    -7.337     0.001     (0)  
-   [13C]O3-2      3.127e-008  2.191e-008    -7.505    -7.659    -0.155     (0)  
-   CaH[13C]O[18O]O+  2.216e-009  2.033e-009    -8.654    -8.692    -0.037     (0)  
-   CaH[13C][18O]O2+  2.216e-009  2.033e-009    -8.654    -8.692    -0.037     (0)  
-   CaH[13C]O2[18O]+  2.216e-009  2.033e-009    -8.654    -8.692    -0.037     (0)  
-   Ca[13C]O2[18O]  3.649e-010  3.655e-010    -9.438    -9.437     0.001     (0)  
-   H[13C][18O]O[18O]-  2.093e-010  1.915e-010    -9.679    -9.718    -0.039     (0)  
-   H[13C][18O]2O-  2.093e-010  1.915e-010    -9.679    -9.718    -0.039     (0)  
-   H[13C]O[18O]2-  2.093e-010  1.915e-010    -9.679    -9.718    -0.039     (0)  
-   [13C]O2[18O]-2  1.872e-010  1.311e-010    -9.728    -9.882    -0.155     (0)  
-[14C](-4)    5.568e-033
-   [14C]H4        5.568e-033  5.577e-033   -32.254   -32.254     0.001     (0)  
-[14C](4)     4.436e-018
-   H[14C]O3-      3.583e-018  3.278e-018   -17.446   -17.484    -0.039     (0)  
-   [14C]O2        7.456e-019  7.468e-019   -18.127   -18.127     0.001     (0)  
-   CaH[14C]O3+    7.567e-020  6.941e-020   -19.121   -19.159    -0.037     (0)  
-   H[14C][18O]O2-  7.149e-021  6.541e-021   -20.146   -20.184    -0.039     (0)  
-   H[14C]O[18O]O-  7.149e-021  6.541e-021   -20.146   -20.184    -0.039     (0)  
-   H[14C]O2[18O]-  7.149e-021  6.541e-021   -20.146   -20.184    -0.039     (0)  
-   Ca[14C]O3      4.148e-021  4.155e-021   -20.382   -20.381     0.001     (0)  
-   [14C]O[18O]    3.100e-021  3.106e-021   -20.509   -20.508     0.001     (0)  
-   [14C]O3-2      2.128e-021  1.491e-021   -20.672   -20.827    -0.155     (0)  
-   CaH[14C]O2[18O]+  1.510e-022  1.385e-022   -21.821   -21.859    -0.037     (0)  
-   CaH[14C][18O]O2+  1.510e-022  1.385e-022   -21.821   -21.859    -0.037     (0)  
-   CaH[14C]O[18O]O+  1.510e-022  1.385e-022   -21.821   -21.859    -0.037     (0)  
-   Ca[14C]O2[18O]  2.483e-023  2.487e-023   -22.605   -22.604     0.001     (0)  
-   H[14C][18O]O[18O]-  1.426e-023  1.305e-023   -22.846   -22.884    -0.039     (0)  
-   H[14C]O[18O]2-  1.426e-023  1.305e-023   -22.846   -22.884    -0.039     (0)  
-   H[14C][18O]2O-  1.426e-023  1.305e-023   -22.846   -22.884    -0.039     (0)  
-   [14C]O2[18O]-2  1.274e-023  8.923e-024   -22.895   -23.049    -0.155     (0)  
-[18O](-2)    1.109e-001
-   H2[18O]        1.108e-001  1.991e-003    -0.955    -2.701    -1.746     (0)  
-   HCO2[18O]-     9.384e-006  8.585e-006    -5.028    -5.066    -0.039     (0)  
-   HC[18O]O2-     9.384e-006  8.585e-006    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-     9.384e-006  8.585e-006    -5.028    -5.066    -0.039     (0)  
-   CO[18O]        4.141e-006  4.148e-006    -5.383    -5.382     0.001     (0)  
-   CaHCO2[18O]+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-[18O](0)     0.000e+000
-   O[18O]         0.000e+000  0.000e+000   -69.222   -69.221     0.001     (0)  
-   [18O]2         0.000e+000  0.000e+000   -72.223   -72.222     0.001     (0)  
-
-------------------------------Saturation indices-------------------------------
-
-	Phase               SI   log IAP   log K(298 K,   1 atm)
-
-	[13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
-	[13C]H4(g)      -16.22    -19.08   -2.86  [13C]H4
-	[13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
-	[13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
-	[14C][18O]2(g)  -22.02    -23.53   -1.50  [14C][18O]2
-	[14C]H4(g)      -29.39    -32.25   -2.86  [14C]H4
-	[14C]O2(g)      -16.66    -18.13   -1.47  [14C]O2
-	[14C]O[18O](g)  -19.04    -20.83   -1.79  [14C]O[18O]
-	[18O]2(g)       -69.93    -72.22   -2.29  [18O]2
-	C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
-	Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
-	Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
-	Ca[13C]O3(s)     -1.96      6.24    8.20  Ca[13C]O3
-	Ca[13C]O[18O]2(s)  -6.86      0.84    7.69  Ca[13C]O[18O]2
-	Ca[14C][18O]3(s) -23.19    -15.03    8.15  Ca[14C][18O]3
-	Ca[14C]O2[18O](s) -17.33     -9.63    7.70  Ca[14C]O2[18O]
-	Ca[14C]O3(s)    -15.12     -6.93    8.19  Ca[14C]O3
-	Ca[14C]O[18O]2(s) -20.02    -12.33    7.69  Ca[14C]O[18O]2
-	CaC[18O]3(s)     -8.07      0.09    8.16  CaC[18O]3
-	CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
-	CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
-	Calcite          -0.01     -8.49   -8.48  CaCO3
-	CH4(g)          -14.27    -17.13   -2.86  CH4
-	CO2(g)           -1.53     -3.00   -1.47  CO2
-	CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-	H2(g)            -9.63    -12.78   -3.15  H2
-	H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
-	H2O(g)           -1.51     -0.00    1.51  H2O
-	O2(g)           -63.93    -66.82   -2.89  O2
-	O[18O](g)       -66.63    -69.52   -2.89  O[18O]
-
-
-------------------
-End of simulation.
-------------------
-
--------------------------------------
-Reading input data for simulation 96.
--------------------------------------
-
-	USE solution 1	
-	USE solid_solution 1	
-	USE reaction 1	
-	SAVE solution 1	        
-	END	
------------------------------------------
-Beginning of batch-reaction calculations.
------------------------------------------
-
-Reaction step 1.
-
-Using solution 1.	Solution after simulation 95.
-Using solid solution assemblage 1.	With [14C]
-Using reaction 1.	
-
-Reaction 1.	
-
-	 5.000e-004 moles of the following reaction have been added:
-
-	                 Relative
-	Reactant            moles
-
-	CaCO2[18O](s)        0.00608
-	CaCO[18O]2(s)        0.00001
-	CaC[18O]3(s)         0.00000
-	Ca[13C]O2[18O](s)      0.00007
-	Ca[13C]O3(s)         0.01101
-	Ca[13C]O[18O]2(s)      0.00000
-	Ca[13C][18O]3(s)      0.00000
-	Calcite              0.98283
-
-	                 Relative
-	Element             moles
-	C                    0.98893
-	Ca                   1.00000
-	O                    2.99384
-	[13C]                0.01108
-	[18O]                0.00618
-
-----------------------------------User print-----------------------------------
-
-Calcite added:   4.4500e-002 
-
---------------------------------Solid solutions--------------------------------
-
-
-Solid solution                Component        Moles  Delta moles   Mole fract
-
-Calcite                                    5.00e-004
-                                Calcite    4.91e-004    4.91e-004    9.83e-001
-                          CaCO2[18O](s)    3.03e-006    3.03e-006    6.05e-003
-                          CaCO[18O]2(s)    6.21e-009    6.21e-009    1.24e-005
-                           CaC[18O]3(s)    4.25e-012    4.25e-012    8.50e-009
-                           Ca[13C]O3(s)    5.51e-006    5.51e-006    1.10e-002
-                      Ca[13C]O2[18O](s)    3.39e-008    3.39e-008    6.78e-005
-                      Ca[13C]O[18O]2(s)    6.96e-011    6.96e-011    1.39e-007
-                       Ca[13C][18O]3(s)    4.76e-014    4.76e-014    9.52e-011
-                           Ca[14C]O3(s)    3.46e-019    3.46e-019    6.93e-016
-                      Ca[14C]O2[18O](s)    2.13e-021    2.13e-021    4.26e-018
-                      Ca[14C]O[18O]2(s)    4.38e-024    4.38e-024    8.75e-021
-                       Ca[14C][18O]3(s)    2.99e-027    1.99e-027    5.99e-024
-
---------------------------------Isotope Ratios---------------------------------
-
-            Isotope Ratio	       Ratio	    Input Units
-
-     R(18O)              	1.99521e-003	        -4.9839  permil    
-     R(13C)              	1.11645e-002	        -1.4007  permil    
-     R(14C)              	6.99770e-016	        0.05951  pmc       
-     R(18O) H2O(l)       	1.99520e-003	        -4.9854  permil    
-     R(18O) OH-          	1.92124e-003	        -41.873  permil    
-     R(18O) H3O+         	2.04134e-003	         18.023  permil    
-     R(13C) CO2(aq)      	1.10846e-002	        -8.5472  permil    
-     R(14C) CO2(aq)      	6.89782e-016	       0.058661  pmc       
-     R(18O) CO2(aq)      	2.07917e-003	         36.889  permil    
-     R(18O) HCO3-        	1.99520e-003	        -4.9854  permil    
-     R(13C) HCO3-        	1.11811e-002	       0.078305  permil    
-     R(14C) HCO3-        	7.01837e-016	       0.059686  pmc       
-     R(18O) CO3-2        	1.99520e-003	        -4.9854  permil    
-     R(13C) CO3-2        	1.11650e-002	        -1.3569  permil    
-     R(14C) CO3-2        	6.99824e-016	       0.059515  pmc       
-     R(13C) CH4(aq)      	1.10846e-002	        -8.5472  permil    
-     R(14C) CH4(aq)      	6.89782e-016	       0.058661  pmc       
-     R(18O) Calcite      	2.05265e-003	         23.661  permil    
-     R(13C) Calcite      	1.12032e-002	         2.0591  permil    
-     R(14C) Calcite      	7.04620e-016	       0.059922  pmc       
-
---------------------------------Isotope Alphas---------------------------------
-
-                                                              1000ln(Alpha)
-                                                         ----------------------
-     Isotope Ratio                   Solution alpha      Solution        25.0 C
-
-Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
-Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
-Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1   2.2204e-013             0
-Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
-Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1  -1.6153e-009             0
-Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
-Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
-Alpha 13C CH4(aq)/CO2(aq)                         1   2.2204e-013             0
-Alpha 14C CH4(aq)/CO2(aq)                         1   4.2188e-012             0
-Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
-Alpha 13C Calcite/CO2(aq)                    1.0107        10.641        10.641
-Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	C                5.840e-003  5.823e-003
-	Ca               2.451e-003  2.444e-003
-	[13C]            6.520e-005  6.501e-005
-	[14C]            4.087e-018  4.075e-018
-	[18O]            1.109e-001  1.106e-001
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   6.989      Charge balance
-                                       pe  =  -2.207      Adjusted to redox equilibrium
-                        Activity of water  =   0.998
-                           Ionic strength  =  7.138e-003
-                       Mass of water (kg)  =  9.971e-001
-                 Total alkalinity (eq/kg)  =  4.902e-003
-                       Total CO2 (mol/kg)  =  5.840e-003
-                      Temperature (deg C)  =  25.00
-                  Electrical balance (eq)  = -2.534e-015
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  27
-                                  Total H  = 1.110126e+002
-                                  Total O  = 5.540996e+001
-
-----------------------------Distribution of species----------------------------
-
-                                               Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
-
-   H3O+           1.111e-007  1.027e-007    -6.954    -6.989    -0.034     (0)  
-   OH-            1.063e-007  9.713e-008    -6.973    -7.013    -0.039     (0)  
-   H2O            5.556e+001  9.980e-001     1.745    -0.001     0.000     18.07
-C(-4)        1.383e-017
-   CH4            1.383e-017  1.385e-017   -16.859   -16.859     0.001     (0)  
-C(4)         5.840e-003
-   HCO3-          4.703e-003  4.303e-003    -2.328    -2.366    -0.039     (0)  
-   CO2            9.958e-004  9.974e-004    -3.002    -3.001     0.001     (0)  
-   CaHCO3+        9.932e-005  9.111e-005    -4.003    -4.040    -0.037     (0)  
-   HC[18O]O2-     9.384e-006  8.585e-006    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-     9.384e-006  8.585e-006    -5.028    -5.066    -0.039     (0)  
-   HCO2[18O]-     9.384e-006  8.585e-006    -5.028    -5.066    -0.039     (0)  
-   CaCO3          5.460e-006  5.469e-006    -5.263    -5.262     0.001     (0)  
-   CO[18O]        4.141e-006  4.148e-006    -5.383    -5.382     0.001     (0)  
-   CO3-2          2.801e-006  1.962e-006    -5.553    -5.707    -0.155     (0)  
-   CaHCO2[18O]+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaCO2[18O]     3.268e-008  3.274e-008    -7.486    -7.485     0.001     (0)  
-   HC[18O]O[18O]-  1.872e-008  1.713e-008    -7.728    -7.766    -0.039     (0)  
-   HCO[18O]2-     1.872e-008  1.713e-008    -7.728    -7.766    -0.039     (0)  
-   HC[18O]2O-     1.872e-008  1.713e-008    -7.728    -7.766    -0.039     (0)  
-   CO2[18O]-2     1.677e-008  1.175e-008    -7.776    -7.930    -0.155     (0)  
-Ca           2.451e-003
-   Ca+2           2.345e-003  1.659e-003    -2.630    -2.780    -0.150     (0)  
-   CaHCO3+        9.932e-005  9.111e-005    -4.003    -4.040    -0.037     (0)  
-   CaCO3          5.460e-006  5.469e-006    -5.263    -5.262     0.001     (0)  
-   CaH[13C]O3+    1.111e-006  1.019e-006    -5.954    -5.992    -0.037     (0)  
-   CaHCO2[18O]+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   Ca[13C]O3      6.097e-008  6.107e-008    -7.215    -7.214     0.001     (0)  
-   CaCO2[18O]     3.268e-008  3.274e-008    -7.486    -7.485     0.001     (0)  
-H(0)         3.872e-013
-   H2             1.936e-013  1.939e-013   -12.713   -12.712     0.001     (0)  
-O(0)         0.000e+000
-   O2             0.000e+000  0.000e+000   -66.958   -66.957     0.001     (0)  
-   O[18O]         0.000e+000  0.000e+000   -69.357   -69.356     0.001     (0)  
-[13C](-4)    1.533e-019
-   [13C]H4        1.533e-019  1.535e-019   -18.815   -18.814     0.001     (0)  
-[13C](4)     6.520e-005
-   H[13C]O3-      5.259e-005  4.811e-005    -4.279    -4.318    -0.039     (0)  
-   [13C]O2        1.104e-005  1.106e-005    -4.957    -4.956     0.001     (0)  
-   CaH[13C]O3+    1.111e-006  1.019e-006    -5.954    -5.992    -0.037     (0)  
-   H[13C][18O]O2-  1.049e-007  9.599e-008    -6.979    -7.018    -0.039     (0)  
-   H[13C]O[18O]O-  1.049e-007  9.599e-008    -6.979    -7.018    -0.039     (0)  
-   H[13C]O2[18O]-  1.049e-007  9.599e-008    -6.979    -7.018    -0.039     (0)  
-   Ca[13C]O3      6.097e-008  6.107e-008    -7.215    -7.214     0.001     (0)  
-   [13C]O[18O]    4.590e-008  4.597e-008    -7.338    -7.337     0.001     (0)  
-   [13C]O3-2      3.127e-008  2.191e-008    -7.505    -7.659    -0.155     (0)  
-   CaH[13C][18O]O2+  2.216e-009  2.033e-009    -8.654    -8.692    -0.037     (0)  
-   CaH[13C]O2[18O]+  2.216e-009  2.033e-009    -8.654    -8.692    -0.037     (0)  
-   CaH[13C]O[18O]O+  2.216e-009  2.033e-009    -8.654    -8.692    -0.037     (0)  
-   Ca[13C]O2[18O]  3.649e-010  3.655e-010    -9.438    -9.437     0.001     (0)  
-   H[13C][18O]O[18O]-  2.093e-010  1.915e-010    -9.679    -9.718    -0.039     (0)  
-   H[13C][18O]2O-  2.093e-010  1.915e-010    -9.679    -9.718    -0.039     (0)  
-   H[13C]O[18O]2-  2.093e-010  1.915e-010    -9.679    -9.718    -0.039     (0)  
-   [13C]O2[18O]-2  1.872e-010  1.311e-010    -9.728    -9.882    -0.155     (0)  
-[14C](-4)    9.538e-033
-   [14C]H4        9.538e-033  9.554e-033   -32.021   -32.020     0.001     (0)  
-[14C](4)     4.087e-018
-   H[14C]O3-      3.301e-018  3.020e-018   -17.481   -17.520    -0.039     (0)  
-   [14C]O2        6.869e-019  6.880e-019   -18.163   -18.162     0.001     (0)  
-   CaH[14C]O3+    6.971e-020  6.394e-020   -19.157   -19.194    -0.037     (0)  
-   H[14C][18O]O2-  6.586e-021  6.026e-021   -20.181   -20.220    -0.039     (0)  
-   H[14C]O[18O]O-  6.586e-021  6.026e-021   -20.181   -20.220    -0.039     (0)  
-   H[14C]O2[18O]-  6.586e-021  6.026e-021   -20.181   -20.220    -0.039     (0)  
-   Ca[14C]O3      3.821e-021  3.828e-021   -20.418   -20.417     0.001     (0)  
-   [14C]O[18O]    2.856e-021  2.861e-021   -20.544   -20.543     0.001     (0)  
-   [14C]O3-2      1.960e-021  1.373e-021   -20.708   -20.862    -0.155     (0)  
-   CaH[14C]O2[18O]+  1.391e-022  1.276e-022   -21.857   -21.894    -0.037     (0)  
-   CaH[14C][18O]O2+  1.391e-022  1.276e-022   -21.857   -21.894    -0.037     (0)  
-   CaH[14C]O[18O]O+  1.391e-022  1.276e-022   -21.857   -21.894    -0.037     (0)  
-   Ca[14C]O2[18O]  2.287e-023  2.291e-023   -22.641   -22.640     0.001     (0)  
-   H[14C]O[18O]2-  1.314e-023  1.202e-023   -22.881   -22.920    -0.039     (0)  
-   H[14C][18O]2O-  1.314e-023  1.202e-023   -22.881   -22.920    -0.039     (0)  
-   H[14C][18O]O[18O]-  1.314e-023  1.202e-023   -22.881   -22.920    -0.039     (0)  
-   [14C]O2[18O]-2  1.173e-023  8.220e-024   -22.931   -23.085    -0.155     (0)  
-[18O](-2)    1.109e-001
-   H2[18O]        1.108e-001  1.991e-003    -0.955    -2.701    -1.746     (0)  
-   HCO2[18O]-     9.384e-006  8.585e-006    -5.028    -5.066    -0.039     (0)  
-   HC[18O]O2-     9.384e-006  8.585e-006    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-     9.384e-006  8.585e-006    -5.028    -5.066    -0.039     (0)  
-   CO[18O]        4.141e-006  4.148e-006    -5.383    -5.382     0.001     (0)  
-   CaHCO2[18O]+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-[18O](0)     0.000e+000
-   O[18O]         0.000e+000  0.000e+000   -69.357   -69.356     0.001     (0)  
-   [18O]2         0.000e+000  0.000e+000   -72.358   -72.357     0.001     (0)  
-
-------------------------------Saturation indices-------------------------------
-
-	Phase               SI   log IAP   log K(298 K,   1 atm)
-
-	[13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
-	[13C]H4(g)      -15.95    -18.81   -2.86  [13C]H4
-	[13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
-	[13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
-	[14C][18O]2(g)  -22.06    -23.56   -1.50  [14C][18O]2
-	[14C]H4(g)      -29.16    -32.02   -2.86  [14C]H4
-	[14C]O2(g)      -16.69    -18.16   -1.47  [14C]O2
-	[14C]O[18O](g)  -19.08    -20.86   -1.79  [14C]O[18O]
-	[18O]2(g)       -70.07    -72.36   -2.29  [18O]2
-	C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
-	Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
-	Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
-	Ca[13C]O3(s)     -1.96      6.24    8.20  Ca[13C]O3
-	Ca[13C]O[18O]2(s)  -6.86      0.84    7.69  Ca[13C]O[18O]2
-	Ca[14C][18O]3(s) -23.22    -15.07    8.15  Ca[14C][18O]3
-	Ca[14C]O2[18O](s) -17.37     -9.67    7.70  Ca[14C]O2[18O]
-	Ca[14C]O3(s)    -15.16     -6.97    8.19  Ca[14C]O3
-	Ca[14C]O[18O]2(s) -20.06    -12.37    7.69  Ca[14C]O[18O]2
-	CaC[18O]3(s)     -8.07      0.09    8.16  CaC[18O]3
-	CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
-	CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
-	Calcite          -0.01     -8.49   -8.48  CaCO3
-	CH4(g)          -14.00    -16.86   -2.86  CH4
-	CO2(g)           -1.53     -3.00   -1.47  CO2
-	CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-	H2(g)            -9.56    -12.71   -3.15  H2
-	H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
-	H2O(g)           -1.51     -0.00    1.51  H2O
-	O2(g)           -64.06    -66.96   -2.89  O2
-	O[18O](g)       -66.76    -69.66   -2.89  O[18O]
-
-
-------------------
-End of simulation.
-------------------
-
--------------------------------------
-Reading input data for simulation 97.
--------------------------------------
-
-	USE solution 1	
-	USE solid_solution 1	
-	USE reaction 1	
-	SAVE solution 1	        
-	END	
------------------------------------------
-Beginning of batch-reaction calculations.
------------------------------------------
-
-Reaction step 1.
-
-Using solution 1.	Solution after simulation 96.
-Using solid solution assemblage 1.	With [14C]
-Using reaction 1.	
-
-Reaction 1.	
-
-	 5.000e-004 moles of the following reaction have been added:
-
-	                 Relative
-	Reactant            moles
-
-	CaCO2[18O](s)        0.00608
-	CaCO[18O]2(s)        0.00001
-	CaC[18O]3(s)         0.00000
-	Ca[13C]O2[18O](s)      0.00007
-	Ca[13C]O3(s)         0.01101
-	Ca[13C]O[18O]2(s)      0.00000
-	Ca[13C][18O]3(s)      0.00000
-	Calcite              0.98283
-
-	                 Relative
-	Element             moles
-	C                    0.98893
-	Ca                   1.00000
-	O                    2.99384
-	[13C]                0.01108
-	[18O]                0.00618
-
-----------------------------------User print-----------------------------------
-
-Calcite added:   4.5000e-002 
-
---------------------------------Solid solutions--------------------------------
-
-
-Solid solution                Component        Moles  Delta moles   Mole fract
-
-Calcite                                    5.00e-004
-                                Calcite    4.91e-004    4.91e-004    9.83e-001
-                          CaCO2[18O](s)    3.03e-006    3.03e-006    6.05e-003
-                          CaCO[18O]2(s)    6.21e-009    6.21e-009    1.24e-005
-                           CaC[18O]3(s)    4.25e-012    4.25e-012    8.50e-009
-                           Ca[13C]O3(s)    5.51e-006    5.51e-006    1.10e-002
-                      Ca[13C]O2[18O](s)    3.39e-008    3.39e-008    6.78e-005
-                      Ca[13C]O[18O]2(s)    6.96e-011    6.96e-011    1.39e-007
-                       Ca[13C][18O]3(s)    4.76e-014    4.76e-014    9.52e-011
-                           Ca[14C]O3(s)    3.19e-019    3.19e-019    6.38e-016
-                      Ca[14C]O2[18O](s)    1.96e-021    1.96e-021    3.93e-018
-                      Ca[14C]O[18O]2(s)    4.03e-024    4.03e-024    8.06e-021
-                       Ca[14C][18O]3(s)    2.76e-027    1.76e-027    5.52e-024
-
---------------------------------Isotope Ratios---------------------------------
-
-            Isotope Ratio	       Ratio	    Input Units
-
-     R(18O)              	1.99521e-003	        -4.9837  permil    
-     R(13C)              	1.11646e-002	        -1.3997  permil    
-     R(14C)              	6.44647e-016	       0.054822  pmc       
-     R(18O) H2O(l)       	1.99520e-003	        -4.9853  permil    
-     R(18O) OH-          	1.92124e-003	        -41.873  permil    
-     R(18O) H3O+         	2.04134e-003	         18.023  permil    
-     R(13C) CO2(aq)      	1.10847e-002	        -8.5462  permil    
-     R(14C) CO2(aq)      	6.35447e-016	        0.05404  pmc       
-     R(18O) CO2(aq)      	2.07917e-003	         36.889  permil    
-     R(18O) HCO3-        	1.99520e-003	        -4.9853  permil    
-     R(13C) HCO3-        	1.11811e-002	       0.079307  permil    
-     R(14C) HCO3-        	6.46551e-016	       0.054984  pmc       
-     R(18O) CO3-2        	1.99520e-003	        -4.9853  permil    
-     R(13C) CO3-2        	1.11650e-002	        -1.3559  permil    
-     R(14C) CO3-2        	6.44697e-016	       0.054826  pmc       
-     R(13C) CH4(aq)      	1.10847e-002	        -8.5462  permil    
-     R(14C) CH4(aq)      	6.35447e-016	        0.05404  pmc       
-     R(18O) Calcite      	2.05265e-003	         23.661  permil    
-     R(13C) Calcite      	1.12032e-002	         2.0601  permil    
-     R(14C) Calcite      	6.49115e-016	       0.055202  pmc       
-
---------------------------------Isotope Alphas---------------------------------
-
-                                                              1000ln(Alpha)
-                                                         ----------------------
-     Isotope Ratio                   Solution alpha      Solution        25.0 C
-
-Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
-Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
-Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1  -3.8858e-012             0
-Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
-Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1  -1.6922e-009             0
-Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
-Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
-Alpha 13C CH4(aq)/CO2(aq)                         1   3.9968e-012             0
-Alpha 14C CH4(aq)/CO2(aq)                         1   1.6431e-011             0
-Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
-Alpha 13C Calcite/CO2(aq)                    1.0107        10.641        10.641
-Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	C                5.840e-003  5.823e-003
-	Ca               2.451e-003  2.444e-003
-	[13C]            6.520e-005  6.501e-005
-	[14C]            3.765e-018  3.754e-018
-	[18O]            1.109e-001  1.106e-001
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   6.989      Charge balance
-                                       pe  =  -2.203      Adjusted to redox equilibrium
-                        Activity of water  =   0.998
-                           Ionic strength  =  7.138e-003
-                       Mass of water (kg)  =  9.971e-001
-                 Total alkalinity (eq/kg)  =  4.902e-003
-                       Total CO2 (mol/kg)  =  5.840e-003
-                      Temperature (deg C)  =  25.00
-                  Electrical balance (eq)  = -2.521e-015
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  26
-                                  Total H  = 1.110126e+002
-                                  Total O  = 5.540996e+001
-
-----------------------------Distribution of species----------------------------
-
-                                               Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
-
-   H3O+           1.111e-007  1.027e-007    -6.954    -6.989    -0.034     (0)  
-   OH-            1.063e-007  9.713e-008    -6.973    -7.013    -0.039     (0)  
-   H2O            5.556e+001  9.980e-001     1.745    -0.001     0.000     18.07
-C(-4)        1.294e-017
-   CH4            1.294e-017  1.296e-017   -16.888   -16.888     0.001     (0)  
-C(4)         5.840e-003
-   HCO3-          4.703e-003  4.303e-003    -2.328    -2.366    -0.039     (0)  
-   CO2            9.958e-004  9.974e-004    -3.002    -3.001     0.001     (0)  
-   CaHCO3+        9.932e-005  9.111e-005    -4.003    -4.040    -0.037     (0)  
-   HCO[18O]O-     9.384e-006  8.585e-006    -5.028    -5.066    -0.039     (0)  
-   HCO2[18O]-     9.384e-006  8.585e-006    -5.028    -5.066    -0.039     (0)  
-   HC[18O]O2-     9.384e-006  8.585e-006    -5.028    -5.066    -0.039     (0)  
-   CaCO3          5.460e-006  5.469e-006    -5.263    -5.262     0.001     (0)  
-   CO[18O]        4.141e-006  4.148e-006    -5.383    -5.382     0.001     (0)  
-   CO3-2          2.801e-006  1.962e-006    -5.553    -5.707    -0.155     (0)  
-   CaHCO2[18O]+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaCO2[18O]     3.268e-008  3.274e-008    -7.486    -7.485     0.001     (0)  
-   HC[18O]O[18O]-  1.872e-008  1.713e-008    -7.728    -7.766    -0.039     (0)  
-   HCO[18O]2-     1.872e-008  1.713e-008    -7.728    -7.766    -0.039     (0)  
-   HC[18O]2O-     1.872e-008  1.713e-008    -7.728    -7.766    -0.039     (0)  
-   CO2[18O]-2     1.677e-008  1.175e-008    -7.776    -7.930    -0.155     (0)  
-Ca           2.451e-003
-   Ca+2           2.345e-003  1.659e-003    -2.630    -2.780    -0.150     (0)  
-   CaHCO3+        9.932e-005  9.111e-005    -4.003    -4.040    -0.037     (0)  
-   CaCO3          5.460e-006  5.469e-006    -5.263    -5.262     0.001     (0)  
-   CaH[13C]O3+    1.111e-006  1.019e-006    -5.954    -5.992    -0.037     (0)  
-   CaHCO2[18O]+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   Ca[13C]O3      6.097e-008  6.107e-008    -7.215    -7.214     0.001     (0)  
-   CaCO2[18O]     3.268e-008  3.274e-008    -7.486    -7.485     0.001     (0)  
-H(0)         3.808e-013
-   H2             1.904e-013  1.907e-013   -12.720   -12.720     0.001     (0)  
-O(0)         0.000e+000
-   O2             0.000e+000  0.000e+000   -66.943   -66.943     0.001     (0)  
-   O[18O]         0.000e+000  0.000e+000   -69.342   -69.342     0.001     (0)  
-[13C](-4)    1.434e-019
-   [13C]H4        1.434e-019  1.436e-019   -18.844   -18.843     0.001     (0)  
-[13C](4)     6.520e-005
-   H[13C]O3-      5.259e-005  4.811e-005    -4.279    -4.318    -0.039     (0)  
-   [13C]O2        1.104e-005  1.106e-005    -4.957    -4.956     0.001     (0)  
-   CaH[13C]O3+    1.111e-006  1.019e-006    -5.954    -5.992    -0.037     (0)  
-   H[13C]O[18O]O-  1.049e-007  9.599e-008    -6.979    -7.018    -0.039     (0)  
-   H[13C]O2[18O]-  1.049e-007  9.599e-008    -6.979    -7.018    -0.039     (0)  
-   H[13C][18O]O2-  1.049e-007  9.599e-008    -6.979    -7.018    -0.039     (0)  
-   Ca[13C]O3      6.097e-008  6.107e-008    -7.215    -7.214     0.001     (0)  
-   [13C]O[18O]    4.590e-008  4.597e-008    -7.338    -7.337     0.001     (0)  
-   [13C]O3-2      3.127e-008  2.191e-008    -7.505    -7.659    -0.155     (0)  
-   CaH[13C]O2[18O]+  2.216e-009  2.033e-009    -8.654    -8.692    -0.037     (0)  
-   CaH[13C]O[18O]O+  2.216e-009  2.033e-009    -8.654    -8.692    -0.037     (0)  
-   CaH[13C][18O]O2+  2.216e-009  2.033e-009    -8.654    -8.692    -0.037     (0)  
-   Ca[13C]O2[18O]  3.649e-010  3.655e-010    -9.438    -9.437     0.001     (0)  
-   H[13C][18O]O[18O]-  2.093e-010  1.915e-010    -9.679    -9.718    -0.039     (0)  
-   H[13C][18O]2O-  2.093e-010  1.915e-010    -9.679    -9.718    -0.039     (0)  
-   H[13C]O[18O]2-  2.093e-010  1.915e-010    -9.679    -9.718    -0.039     (0)  
-   [13C]O2[18O]-2  1.872e-010  1.311e-010    -9.728    -9.882    -0.155     (0)  
-[14C](-4)    8.220e-033
-   [14C]H4        8.220e-033  8.233e-033   -32.085   -32.084     0.001     (0)  
-[14C](4)     3.765e-018
-   H[14C]O3-      3.041e-018  2.782e-018   -17.517   -17.556    -0.039     (0)  
-   [14C]O2        6.328e-019  6.338e-019   -18.199   -18.198     0.001     (0)  
-   CaH[14C]O3+    6.422e-020  5.891e-020   -19.192   -19.230    -0.037     (0)  
-   H[14C][18O]O2-  6.067e-021  5.551e-021   -20.217   -20.256    -0.039     (0)  
-   H[14C]O[18O]O-  6.067e-021  5.551e-021   -20.217   -20.256    -0.039     (0)  
-   H[14C]O2[18O]-  6.067e-021  5.551e-021   -20.217   -20.256    -0.039     (0)  
-   Ca[14C]O3      3.520e-021  3.526e-021   -20.453   -20.453     0.001     (0)  
-   [14C]O[18O]    2.631e-021  2.636e-021   -20.580   -20.579     0.001     (0)  
-   [14C]O3-2      1.806e-021  1.265e-021   -20.743   -20.898    -0.155     (0)  
-   CaH[14C]O2[18O]+  1.281e-022  1.175e-022   -21.892   -21.930    -0.037     (0)  
-   CaH[14C][18O]O2+  1.281e-022  1.175e-022   -21.892   -21.930    -0.037     (0)  
-   CaH[14C]O[18O]O+  1.281e-022  1.175e-022   -21.892   -21.930    -0.037     (0)  
-   Ca[14C]O2[18O]  2.107e-023  2.111e-023   -22.676   -22.676     0.001     (0)  
-   H[14C][18O]2O-  1.211e-023  1.108e-023   -22.917   -22.956    -0.039     (0)  
-   H[14C][18O]O[18O]-  1.211e-023  1.108e-023   -22.917   -22.956    -0.039     (0)  
-   H[14C]O[18O]2-  1.211e-023  1.108e-023   -22.917   -22.956    -0.039     (0)  
-   [14C]O2[18O]-2  1.081e-023  7.572e-024   -22.966   -23.121    -0.155     (0)  
-[18O](-2)    1.109e-001
-   H2[18O]        1.108e-001  1.991e-003    -0.955    -2.701    -1.746     (0)  
-   HCO2[18O]-     9.384e-006  8.585e-006    -5.028    -5.066    -0.039     (0)  
-   HC[18O]O2-     9.384e-006  8.585e-006    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-     9.384e-006  8.585e-006    -5.028    -5.066    -0.039     (0)  
-   CO[18O]        4.141e-006  4.148e-006    -5.383    -5.382     0.001     (0)  
-   CaHCO2[18O]+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-[18O](0)     0.000e+000
-   O[18O]         0.000e+000  0.000e+000   -69.342   -69.342     0.001     (0)  
-   [18O]2         0.000e+000  0.000e+000   -72.343   -72.343     0.001     (0)  
-
-------------------------------Saturation indices-------------------------------
-
-	Phase               SI   log IAP   log K(298 K,   1 atm)
-
-	[13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
-	[13C]H4(g)      -15.98    -18.84   -2.86  [13C]H4
-	[13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
-	[13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
-	[14C][18O]2(g)  -22.09    -23.60   -1.50  [14C][18O]2
-	[14C]H4(g)      -29.22    -32.08   -2.86  [14C]H4
-	[14C]O2(g)      -16.73    -18.20   -1.47  [14C]O2
-	[14C]O[18O](g)  -19.11    -20.90   -1.79  [14C]O[18O]
-	[18O]2(g)       -70.05    -72.34   -2.29  [18O]2
-	C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
-	Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
-	Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
-	Ca[13C]O3(s)     -1.96      6.24    8.20  Ca[13C]O3
-	Ca[13C]O[18O]2(s)  -6.86      0.84    7.69  Ca[13C]O[18O]2
-	Ca[14C][18O]3(s) -23.26    -15.10    8.15  Ca[14C][18O]3
-	Ca[14C]O2[18O](s) -17.41     -9.70    7.70  Ca[14C]O2[18O]
-	Ca[14C]O3(s)    -15.20     -7.00    8.19  Ca[14C]O3
-	Ca[14C]O[18O]2(s) -20.09    -12.40    7.69  Ca[14C]O[18O]2
-	CaC[18O]3(s)     -8.07      0.09    8.16  CaC[18O]3
-	CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
-	CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
-	Calcite          -0.01     -8.49   -8.48  CaCO3
-	CH4(g)          -14.03    -16.89   -2.86  CH4
-	CO2(g)           -1.53     -3.00   -1.47  CO2
-	CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-	H2(g)            -9.57    -12.72   -3.15  H2
-	H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
-	H2O(g)           -1.51     -0.00    1.51  H2O
-	O2(g)           -64.05    -66.94   -2.89  O2
-	O[18O](g)       -66.75    -69.64   -2.89  O[18O]
-
-
-------------------
-End of simulation.
-------------------
-
--------------------------------------
-Reading input data for simulation 98.
--------------------------------------
-
-	USE solution 1	
-	USE solid_solution 1	
-	USE reaction 1	
-	SAVE solution 1	        
-	END	
------------------------------------------
-Beginning of batch-reaction calculations.
------------------------------------------
-
-Reaction step 1.
-
-Using solution 1.	Solution after simulation 97.
-Using solid solution assemblage 1.	With [14C]
-Using reaction 1.	
-
-Reaction 1.	
-
-	 5.000e-004 moles of the following reaction have been added:
-
-	                 Relative
-	Reactant            moles
-
-	CaCO2[18O](s)        0.00608
-	CaCO[18O]2(s)        0.00001
-	CaC[18O]3(s)         0.00000
-	Ca[13C]O2[18O](s)      0.00007
-	Ca[13C]O3(s)         0.01101
-	Ca[13C]O[18O]2(s)      0.00000
-	Ca[13C][18O]3(s)      0.00000
-	Calcite              0.98283
-
-	                 Relative
-	Element             moles
-	C                    0.98893
-	Ca                   1.00000
-	O                    2.99384
-	[13C]                0.01108
-	[18O]                0.00618
-
-----------------------------------User print-----------------------------------
-
-Calcite added:   4.5500e-002 
-
---------------------------------Solid solutions--------------------------------
-
-
-Solid solution                Component        Moles  Delta moles   Mole fract
-
-Calcite                                    5.00e-004
-                                Calcite    4.91e-004    4.91e-004    9.83e-001
-                          CaCO2[18O](s)    3.03e-006    3.03e-006    6.05e-003
-                          CaCO[18O]2(s)    6.21e-009    6.21e-009    1.24e-005
-                           CaC[18O]3(s)    4.25e-012    4.25e-012    8.50e-009
-                           Ca[13C]O3(s)    5.51e-006    5.51e-006    1.10e-002
-                      Ca[13C]O2[18O](s)    3.39e-008    3.39e-008    6.78e-005
-                      Ca[13C]O[18O]2(s)    6.96e-011    6.96e-011    1.39e-007
-                       Ca[13C][18O]3(s)    4.76e-014    4.76e-014    9.52e-011
-                           Ca[14C]O3(s)    2.94e-019    2.94e-019    5.88e-016
-                      Ca[14C]O2[18O](s)    1.81e-021    1.81e-021    3.62e-018
-                      Ca[14C]O[18O]2(s)    3.71e-024    3.71e-024    7.43e-021
-                       Ca[14C][18O]3(s)    2.54e-027    1.54e-027    5.08e-024
-
---------------------------------Isotope Ratios---------------------------------
-
-            Isotope Ratio	       Ratio	    Input Units
-
-     R(18O)              	1.99521e-003	        -4.9836  permil    
-     R(13C)              	1.11646e-002	        -1.3987  permil    
-     R(14C)              	5.93867e-016	       0.050504  pmc       
-     R(18O) H2O(l)       	1.99520e-003	        -4.9851  permil    
-     R(18O) OH-          	1.92124e-003	        -41.873  permil    
-     R(18O) H3O+         	2.04134e-003	         18.023  permil    
-     R(13C) CO2(aq)      	1.10847e-002	        -8.5453  permil    
-     R(14C) CO2(aq)      	5.85391e-016	       0.049783  pmc       
-     R(18O) CO2(aq)      	2.07917e-003	         36.889  permil    
-     R(18O) HCO3-        	1.99520e-003	        -4.9851  permil    
-     R(13C) HCO3-        	1.11811e-002	       0.080231  permil    
-     R(14C) HCO3-        	5.95621e-016	       0.050653  pmc       
-     R(18O) CO3-2        	1.99520e-003	        -4.9851  permil    
-     R(13C) CO3-2        	1.11651e-002	         -1.355  permil    
-     R(14C) CO3-2        	5.93913e-016	       0.050508  pmc       
-     R(13C) CH4(aq)      	1.10847e-002	        -8.5453  permil    
-     R(14C) CH4(aq)      	5.85391e-016	       0.049783  pmc       
-     R(18O) Calcite      	2.05265e-003	         23.661  permil    
-     R(13C) Calcite      	1.12032e-002	          2.061  permil    
-     R(14C) Calcite      	5.97983e-016	       0.050854  pmc       
-
---------------------------------Isotope Alphas---------------------------------
-
-                                                              1000ln(Alpha)
-                                                         ----------------------
-     Isotope Ratio                   Solution alpha      Solution        25.0 C
-
-Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
-Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
-Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1  -2.2204e-012             0
-Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
-Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1  -1.6072e-009             0
-Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
-Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
-Alpha 13C CH4(aq)/CO2(aq)                         1             0             0
-Alpha 14C CH4(aq)/CO2(aq)                         1  -6.1062e-012             0
-Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
-Alpha 13C Calcite/CO2(aq)                    1.0107        10.641        10.641
-Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	C                5.840e-003  5.823e-003
-	Ca               2.451e-003  2.444e-003
-	[13C]            6.520e-005  6.501e-005
-	[14C]            3.468e-018  3.458e-018
-	[18O]            1.109e-001  1.106e-001
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   6.989      Charge balance
-                                       pe  =  -2.223      Adjusted to redox equilibrium
-                        Activity of water  =   0.998
-                           Ionic strength  =  7.138e-003
-                       Mass of water (kg)  =  9.971e-001
-                 Total alkalinity (eq/kg)  =  4.902e-003
-                       Total CO2 (mol/kg)  =  5.840e-003
-                      Temperature (deg C)  =  25.00
-                  Electrical balance (eq)  = -2.521e-015
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  29
-                                  Total H  = 1.110126e+002
-                                  Total O  = 5.540996e+001
-
-----------------------------Distribution of species----------------------------
-
-                                               Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
-
-   H3O+           1.111e-007  1.027e-007    -6.954    -6.989    -0.034     (0)  
-   OH-            1.063e-007  9.713e-008    -6.973    -7.013    -0.039     (0)  
-   H2O            5.556e+001  9.980e-001     1.745    -0.001     0.000     18.07
-C(-4)        1.877e-017
-   CH4            1.877e-017  1.880e-017   -16.727   -16.726     0.001     (0)  
-C(4)         5.840e-003
-   HCO3-          4.703e-003  4.303e-003    -2.328    -2.366    -0.039     (0)  
-   CO2            9.958e-004  9.974e-004    -3.002    -3.001     0.001     (0)  
-   CaHCO3+        9.932e-005  9.111e-005    -4.003    -4.040    -0.037     (0)  
-   HCO2[18O]-     9.384e-006  8.585e-006    -5.028    -5.066    -0.039     (0)  
-   HC[18O]O2-     9.384e-006  8.585e-006    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-     9.384e-006  8.585e-006    -5.028    -5.066    -0.039     (0)  
-   CaCO3          5.460e-006  5.469e-006    -5.263    -5.262     0.001     (0)  
-   CO[18O]        4.141e-006  4.148e-006    -5.383    -5.382     0.001     (0)  
-   CO3-2          2.801e-006  1.962e-006    -5.553    -5.707    -0.155     (0)  
-   CaHCO2[18O]+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaCO2[18O]     3.268e-008  3.274e-008    -7.486    -7.485     0.001     (0)  
-   HC[18O]O[18O]-  1.872e-008  1.713e-008    -7.728    -7.766    -0.039     (0)  
-   HCO[18O]2-     1.872e-008  1.713e-008    -7.728    -7.766    -0.039     (0)  
-   HC[18O]2O-     1.872e-008  1.713e-008    -7.728    -7.766    -0.039     (0)  
-   CO2[18O]-2     1.677e-008  1.175e-008    -7.776    -7.930    -0.155     (0)  
-Ca           2.451e-003
-   Ca+2           2.345e-003  1.659e-003    -2.630    -2.780    -0.150     (0)  
-   CaHCO3+        9.932e-005  9.111e-005    -4.003    -4.040    -0.037     (0)  
-   CaCO3          5.460e-006  5.469e-006    -5.263    -5.262     0.001     (0)  
-   CaH[13C]O3+    1.111e-006  1.019e-006    -5.954    -5.992    -0.037     (0)  
-   CaHCO2[18O]+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   Ca[13C]O3      6.097e-008  6.107e-008    -7.215    -7.214     0.001     (0)  
-   CaCO2[18O]     3.268e-008  3.274e-008    -7.486    -7.485     0.001     (0)  
-H(0)         4.180e-013
-   H2             2.090e-013  2.093e-013   -12.680   -12.679     0.001     (0)  
-O(0)         0.000e+000
-   O2             0.000e+000  0.000e+000   -67.024   -67.023     0.001     (0)  
-   O[18O]         0.000e+000  0.000e+000   -69.423   -69.422     0.001     (0)  
-[13C](-4)    2.081e-019
-   [13C]H4        2.081e-019  2.084e-019   -18.682   -18.681     0.001     (0)  
-[13C](4)     6.520e-005
-   H[13C]O3-      5.259e-005  4.811e-005    -4.279    -4.318    -0.039     (0)  
-   [13C]O2        1.104e-005  1.106e-005    -4.957    -4.956     0.001     (0)  
-   CaH[13C]O3+    1.111e-006  1.019e-006    -5.954    -5.992    -0.037     (0)  
-   H[13C]O2[18O]-  1.049e-007  9.599e-008    -6.979    -7.018    -0.039     (0)  
-   H[13C][18O]O2-  1.049e-007  9.599e-008    -6.979    -7.018    -0.039     (0)  
-   H[13C]O[18O]O-  1.049e-007  9.599e-008    -6.979    -7.018    -0.039     (0)  
-   Ca[13C]O3      6.097e-008  6.107e-008    -7.215    -7.214     0.001     (0)  
-   [13C]O[18O]    4.590e-008  4.597e-008    -7.338    -7.337     0.001     (0)  
-   [13C]O3-2      3.127e-008  2.191e-008    -7.505    -7.659    -0.155     (0)  
-   CaH[13C]O[18O]O+  2.216e-009  2.033e-009    -8.654    -8.692    -0.037     (0)  
-   CaH[13C][18O]O2+  2.216e-009  2.033e-009    -8.654    -8.692    -0.037     (0)  
-   CaH[13C]O2[18O]+  2.216e-009  2.033e-009    -8.654    -8.692    -0.037     (0)  
-   Ca[13C]O2[18O]  3.649e-010  3.655e-010    -9.438    -9.437     0.001     (0)  
-   H[13C][18O]O[18O]-  2.093e-010  1.915e-010    -9.679    -9.718    -0.039     (0)  
-   H[13C][18O]2O-  2.093e-010  1.915e-010    -9.679    -9.718    -0.039     (0)  
-   H[13C]O[18O]2-  2.093e-010  1.915e-010    -9.679    -9.718    -0.039     (0)  
-   [13C]O2[18O]-2  1.872e-010  1.311e-010    -9.728    -9.882    -0.155     (0)  
-[14C](-4)    1.099e-032
-   [14C]H4        1.099e-032  1.101e-032   -31.959   -31.958     0.001     (0)  
-[14C](4)     3.468e-018
-   H[14C]O3-      2.801e-018  2.563e-018   -17.553   -17.591    -0.039     (0)  
-   [14C]O2        5.829e-019  5.839e-019   -18.234   -18.234     0.001     (0)  
-   CaH[14C]O3+    5.916e-020  5.427e-020   -19.228   -19.265    -0.037     (0)  
-   H[14C][18O]O2-  5.589e-021  5.114e-021   -20.253   -20.291    -0.039     (0)  
-   H[14C]O[18O]O-  5.589e-021  5.114e-021   -20.253   -20.291    -0.039     (0)  
-   H[14C]O2[18O]-  5.589e-021  5.114e-021   -20.253   -20.291    -0.039     (0)  
-   Ca[14C]O3      3.243e-021  3.248e-021   -20.489   -20.488     0.001     (0)  
-   [14C]O[18O]    2.424e-021  2.428e-021   -20.615   -20.615     0.001     (0)  
-   [14C]O3-2      1.664e-021  1.165e-021   -20.779   -20.934    -0.155     (0)  
-   CaH[14C]O2[18O]+  1.180e-022  1.083e-022   -21.928   -21.965    -0.037     (0)  
-   CaH[14C][18O]O2+  1.180e-022  1.083e-022   -21.928   -21.965    -0.037     (0)  
-   CaH[14C]O[18O]O+  1.180e-022  1.083e-022   -21.928   -21.965    -0.037     (0)  
-   Ca[14C]O2[18O]  1.941e-023  1.944e-023   -22.712   -22.711     0.001     (0)  
-   H[14C][18O]O[18O]-  1.115e-023  1.020e-023   -22.953   -22.991    -0.039     (0)  
-   H[14C]O[18O]2-  1.115e-023  1.020e-023   -22.953   -22.991    -0.039     (0)  
-   H[14C][18O]2O-  1.115e-023  1.020e-023   -22.953   -22.991    -0.039     (0)  
-   [14C]O2[18O]-2  9.958e-024  6.976e-024   -23.002   -23.156    -0.155     (0)  
-[18O](-2)    1.109e-001
-   H2[18O]        1.108e-001  1.991e-003    -0.955    -2.701    -1.746     (0)  
-   HCO2[18O]-     9.384e-006  8.585e-006    -5.028    -5.066    -0.039     (0)  
-   HC[18O]O2-     9.384e-006  8.585e-006    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-     9.384e-006  8.585e-006    -5.028    -5.066    -0.039     (0)  
-   CO[18O]        4.141e-006  4.148e-006    -5.383    -5.382     0.001     (0)  
-   CaHCO2[18O]+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-[18O](0)     0.000e+000
-   O[18O]         0.000e+000  0.000e+000   -69.423   -69.422     0.001     (0)  
-   [18O]2         0.000e+000  0.000e+000   -72.424   -72.423     0.001     (0)  
-
-------------------------------Saturation indices-------------------------------
-
-	Phase               SI   log IAP   log K(298 K,   1 atm)
-
-	[13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
-	[13C]H4(g)      -15.82    -18.68   -2.86  [13C]H4
-	[13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
-	[13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
-	[14C][18O]2(g)  -22.13    -23.63   -1.50  [14C][18O]2
-	[14C]H4(g)      -29.10    -31.96   -2.86  [14C]H4
-	[14C]O2(g)      -16.77    -18.23   -1.47  [14C]O2
-	[14C]O[18O](g)  -19.15    -20.93   -1.79  [14C]O[18O]
-	[18O]2(g)       -70.13    -72.42   -2.29  [18O]2
-	C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
-	Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
-	Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
-	Ca[13C]O3(s)     -1.96      6.24    8.20  Ca[13C]O3
-	Ca[13C]O[18O]2(s)  -6.86      0.84    7.69  Ca[13C]O[18O]2
-	Ca[14C][18O]3(s) -23.29    -15.14    8.15  Ca[14C][18O]3
-	Ca[14C]O2[18O](s) -17.44     -9.74    7.70  Ca[14C]O2[18O]
-	Ca[14C]O3(s)    -15.23     -7.04    8.19  Ca[14C]O3
-	Ca[14C]O[18O]2(s) -20.13    -12.44    7.69  Ca[14C]O[18O]2
-	CaC[18O]3(s)     -8.07      0.09    8.16  CaC[18O]3
-	CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
-	CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
-	Calcite          -0.01     -8.49   -8.48  CaCO3
-	CH4(g)          -13.87    -16.73   -2.86  CH4
-	CO2(g)           -1.53     -3.00   -1.47  CO2
-	CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-	H2(g)            -9.53    -12.68   -3.15  H2
-	H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
-	H2O(g)           -1.51     -0.00    1.51  H2O
-	O2(g)           -64.13    -67.02   -2.89  O2
-	O[18O](g)       -66.83    -69.72   -2.89  O[18O]
-
-
-------------------
-End of simulation.
-------------------
-
--------------------------------------
-Reading input data for simulation 99.
--------------------------------------
-
-	USE solution 1	
-	USE solid_solution 1	
-	USE reaction 1	
-	SAVE solution 1	        
-	END	
------------------------------------------
-Beginning of batch-reaction calculations.
------------------------------------------
-
-Reaction step 1.
-
-Using solution 1.	Solution after simulation 98.
-Using solid solution assemblage 1.	With [14C]
-Using reaction 1.	
-
-Reaction 1.	
-
-	 5.000e-004 moles of the following reaction have been added:
-
-	                 Relative
-	Reactant            moles
-
-	CaCO2[18O](s)        0.00608
-	CaCO[18O]2(s)        0.00001
-	CaC[18O]3(s)         0.00000
-	Ca[13C]O2[18O](s)      0.00007
-	Ca[13C]O3(s)         0.01101
-	Ca[13C]O[18O]2(s)      0.00000
-	Ca[13C][18O]3(s)      0.00000
-	Calcite              0.98283
-
-	                 Relative
-	Element             moles
-	C                    0.98893
-	Ca                   1.00000
-	O                    2.99384
-	[13C]                0.01108
-	[18O]                0.00618
-
-----------------------------------User print-----------------------------------
-
-Calcite added:   4.6000e-002 
-
---------------------------------Solid solutions--------------------------------
-
-
-Solid solution                Component        Moles  Delta moles   Mole fract
-
-Calcite                                    5.00e-004
-                                Calcite    4.91e-004    4.91e-004    9.83e-001
-                          CaCO2[18O](s)    3.03e-006    3.03e-006    6.05e-003
-                          CaCO[18O]2(s)    6.21e-009    6.21e-009    1.24e-005
-                           CaC[18O]3(s)    4.25e-012    4.25e-012    8.50e-009
-                           Ca[13C]O3(s)    5.51e-006    5.51e-006    1.10e-002
-                      Ca[13C]O2[18O](s)    3.39e-008    3.39e-008    6.78e-005
-                      Ca[13C]O[18O]2(s)    6.96e-011    6.96e-011    1.39e-007
-                       Ca[13C][18O]3(s)    4.76e-014    4.76e-014    9.52e-011
-                           Ca[14C]O3(s)    2.71e-019    2.71e-019    5.41e-016
-                      Ca[14C]O2[18O](s)    1.67e-021    1.67e-021    3.33e-018
-                      Ca[14C]O[18O]2(s)    3.42e-024    3.42e-024    6.84e-021
-                       Ca[14C][18O]3(s)    2.34e-027    1.34e-027    4.68e-024
-
---------------------------------Isotope Ratios---------------------------------
-
-            Isotope Ratio	       Ratio	    Input Units
-
-     R(18O)              	1.99521e-003	        -4.9835  permil    
-     R(13C)              	1.11646e-002	        -1.3979  permil    
-     R(14C)              	5.47087e-016	       0.046525  pmc       
-     R(18O) H2O(l)       	1.99520e-003	         -4.985  permil    
-     R(18O) OH-          	1.92124e-003	        -41.873  permil    
-     R(18O) H3O+         	2.04134e-003	         18.023  permil    
-     R(13C) CO2(aq)      	1.10847e-002	        -8.5445  permil    
-     R(14C) CO2(aq)      	5.39279e-016	       0.045861  pmc       
-     R(18O) CO2(aq)      	2.07917e-003	         36.889  permil    
-     R(18O) HCO3-        	1.99520e-003	         -4.985  permil    
-     R(13C) HCO3-        	1.11811e-002	       0.081082  permil    
-     R(14C) HCO3-        	5.48703e-016	       0.046663  pmc       
-     R(18O) CO3-2        	1.99520e-003	         -4.985  permil    
-     R(13C) CO3-2        	1.11651e-002	        -1.3541  permil    
-     R(14C) CO3-2        	5.47129e-016	       0.046529  pmc       
-     R(13C) CH4(aq)      	1.10847e-002	        -8.5445  permil    
-     R(14C) CH4(aq)      	5.39279e-016	       0.045861  pmc       
-     R(18O) Calcite      	2.05265e-003	         23.662  permil    
-     R(13C) Calcite      	1.12033e-002	         2.0619  permil    
-     R(14C) Calcite      	5.50878e-016	       0.046848  pmc       
-
---------------------------------Isotope Alphas---------------------------------
-
-                                                              1000ln(Alpha)
-                                                         ----------------------
-     Isotope Ratio                   Solution alpha      Solution        25.0 C
-
-Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
-Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
-Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1  -1.9984e-012             0
-Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
-Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1  -1.6555e-009             0
-Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
-Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
-Alpha 13C CH4(aq)/CO2(aq)                         1   1.1102e-012             0
-Alpha 14C CH4(aq)/CO2(aq)                         1   1.5321e-011             0
-Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
-Alpha 13C Calcite/CO2(aq)                    1.0107        10.641        10.641
-Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	C                5.840e-003  5.823e-003
-	Ca               2.451e-003  2.444e-003
-	[13C]            6.520e-005  6.501e-005
-	[14C]            3.195e-018  3.186e-018
-	[18O]            1.109e-001  1.106e-001
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   6.989      Charge balance
-                                       pe  =  -2.245      Adjusted to redox equilibrium
-                        Activity of water  =   0.998
-                           Ionic strength  =  7.138e-003
-                       Mass of water (kg)  =  9.971e-001
-                 Total alkalinity (eq/kg)  =  4.902e-003
-                       Total CO2 (mol/kg)  =  5.840e-003
-                      Temperature (deg C)  =  25.00
-                  Electrical balance (eq)  = -2.500e-015
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  28
-                                  Total H  = 1.110126e+002
-                                  Total O  = 5.540996e+001
-
-----------------------------Distribution of species----------------------------
-
-                                               Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
-
-   H3O+           1.111e-007  1.027e-007    -6.954    -6.989    -0.034     (0)  
-   OH-            1.063e-007  9.713e-008    -6.973    -7.013    -0.039     (0)  
-   H2O            5.556e+001  9.980e-001     1.745    -0.001     0.000     18.07
-C(-4)        2.817e-017
-   CH4            2.817e-017  2.821e-017   -16.550   -16.550     0.001     (0)  
-C(4)         5.840e-003
-   HCO3-          4.703e-003  4.303e-003    -2.328    -2.366    -0.039     (0)  
-   CO2            9.958e-004  9.974e-004    -3.002    -3.001     0.001     (0)  
-   CaHCO3+        9.932e-005  9.111e-005    -4.003    -4.040    -0.037     (0)  
-   HC[18O]O2-     9.384e-006  8.585e-006    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-     9.384e-006  8.585e-006    -5.028    -5.066    -0.039     (0)  
-   HCO2[18O]-     9.384e-006  8.585e-006    -5.028    -5.066    -0.039     (0)  
-   CaCO3          5.460e-006  5.469e-006    -5.263    -5.262     0.001     (0)  
-   CO[18O]        4.141e-006  4.148e-006    -5.383    -5.382     0.001     (0)  
-   CO3-2          2.801e-006  1.962e-006    -5.553    -5.707    -0.155     (0)  
-   CaHCO2[18O]+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaCO2[18O]     3.268e-008  3.274e-008    -7.486    -7.485     0.001     (0)  
-   HC[18O]O[18O]-  1.872e-008  1.713e-008    -7.728    -7.766    -0.039     (0)  
-   HCO[18O]2-     1.872e-008  1.713e-008    -7.728    -7.766    -0.039     (0)  
-   HC[18O]2O-     1.872e-008  1.713e-008    -7.728    -7.766    -0.039     (0)  
-   CO2[18O]-2     1.677e-008  1.175e-008    -7.776    -7.930    -0.155     (0)  
-Ca           2.451e-003
-   Ca+2           2.345e-003  1.659e-003    -2.630    -2.780    -0.150     (0)  
-   CaHCO3+        9.932e-005  9.111e-005    -4.003    -4.040    -0.037     (0)  
-   CaCO3          5.460e-006  5.469e-006    -5.263    -5.262     0.001     (0)  
-   CaH[13C]O3+    1.111e-006  1.019e-006    -5.954    -5.992    -0.037     (0)  
-   CaHCO2[18O]+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   Ca[13C]O3      6.097e-008  6.107e-008    -7.215    -7.214     0.001     (0)  
-   CaCO2[18O]     3.268e-008  3.274e-008    -7.486    -7.485     0.001     (0)  
-H(0)         4.626e-013
-   H2             2.313e-013  2.317e-013   -12.636   -12.635     0.001     (0)  
-O(0)         0.000e+000
-   O2             0.000e+000  0.000e+000   -67.112   -67.112     0.001     (0)  
-   O[18O]         0.000e+000  0.000e+000   -69.511   -69.510     0.001     (0)  
-[13C](-4)    3.122e-019
-   [13C]H4        3.122e-019  3.127e-019   -18.506   -18.505     0.001     (0)  
-[13C](4)     6.520e-005
-   H[13C]O3-      5.259e-005  4.811e-005    -4.279    -4.318    -0.039     (0)  
-   [13C]O2        1.104e-005  1.106e-005    -4.957    -4.956     0.001     (0)  
-   CaH[13C]O3+    1.111e-006  1.019e-006    -5.954    -5.992    -0.037     (0)  
-   H[13C][18O]O2-  1.049e-007  9.599e-008    -6.979    -7.018    -0.039     (0)  
-   H[13C]O[18O]O-  1.049e-007  9.599e-008    -6.979    -7.018    -0.039     (0)  
-   H[13C]O2[18O]-  1.049e-007  9.599e-008    -6.979    -7.018    -0.039     (0)  
-   Ca[13C]O3      6.097e-008  6.107e-008    -7.215    -7.214     0.001     (0)  
-   [13C]O[18O]    4.590e-008  4.598e-008    -7.338    -7.337     0.001     (0)  
-   [13C]O3-2      3.127e-008  2.191e-008    -7.505    -7.659    -0.155     (0)  
-   CaH[13C][18O]O2+  2.216e-009  2.033e-009    -8.654    -8.692    -0.037     (0)  
-   CaH[13C]O2[18O]+  2.216e-009  2.033e-009    -8.654    -8.692    -0.037     (0)  
-   CaH[13C]O[18O]O+  2.216e-009  2.033e-009    -8.654    -8.692    -0.037     (0)  
-   Ca[13C]O2[18O]  3.649e-010  3.655e-010    -9.438    -9.437     0.001     (0)  
-   H[13C][18O]O[18O]-  2.093e-010  1.915e-010    -9.679    -9.718    -0.039     (0)  
-   H[13C][18O]2O-  2.093e-010  1.915e-010    -9.679    -9.718    -0.039     (0)  
-   H[13C]O[18O]2-  2.093e-010  1.915e-010    -9.679    -9.718    -0.039     (0)  
-   [13C]O2[18O]-2  1.872e-010  1.311e-010    -9.728    -9.882    -0.155     (0)  
-[14C](-4)    1.519e-032
-   [14C]H4        1.519e-032  1.521e-032   -31.818   -31.818     0.001     (0)  
-[14C](4)     3.195e-018
-   H[14C]O3-      2.581e-018  2.361e-018   -17.588   -17.627    -0.039     (0)  
-   [14C]O2        5.370e-019  5.379e-019   -18.270   -18.269     0.001     (0)  
-   CaH[14C]O3+    5.450e-020  4.999e-020   -19.264   -19.301    -0.037     (0)  
-   H[14C][18O]O2-  5.149e-021  4.711e-021   -20.288   -20.327    -0.039     (0)  
-   H[14C]O[18O]O-  5.149e-021  4.711e-021   -20.288   -20.327    -0.039     (0)  
-   H[14C]O2[18O]-  5.149e-021  4.711e-021   -20.288   -20.327    -0.039     (0)  
-   Ca[14C]O3      2.988e-021  2.992e-021   -20.525   -20.524     0.001     (0)  
-   [14C]O[18O]    2.233e-021  2.237e-021   -20.651   -20.650     0.001     (0)  
-   [14C]O3-2      1.533e-021  1.074e-021   -20.815   -20.969    -0.155     (0)  
-   CaH[14C]O2[18O]+  1.087e-022  9.974e-023   -21.964   -22.001    -0.037     (0)  
-   CaH[14C][18O]O2+  1.087e-022  9.974e-023   -21.964   -22.001    -0.037     (0)  
-   CaH[14C]O[18O]O+  1.087e-022  9.974e-023   -21.964   -22.001    -0.037     (0)  
-   Ca[14C]O2[18O]  1.788e-023  1.791e-023   -22.748   -22.747     0.001     (0)  
-   H[14C]O[18O]2-  1.027e-023  9.399e-024   -22.988   -23.027    -0.039     (0)  
-   H[14C][18O]2O-  1.027e-023  9.399e-024   -22.988   -23.027    -0.039     (0)  
-   H[14C][18O]O[18O]-  1.027e-023  9.399e-024   -22.988   -23.027    -0.039     (0)  
-   [14C]O2[18O]-2  9.173e-024  6.426e-024   -23.037   -23.192    -0.155     (0)  
-[18O](-2)    1.109e-001
-   H2[18O]        1.108e-001  1.991e-003    -0.955    -2.701    -1.746     (0)  
-   HCO2[18O]-     9.384e-006  8.585e-006    -5.028    -5.066    -0.039     (0)  
-   HC[18O]O2-     9.384e-006  8.585e-006    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-     9.384e-006  8.585e-006    -5.028    -5.066    -0.039     (0)  
-   CO[18O]        4.141e-006  4.148e-006    -5.383    -5.382     0.001     (0)  
-   CaHCO2[18O]+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-[18O](0)     0.000e+000
-   O[18O]         0.000e+000  0.000e+000   -69.511   -69.510     0.001     (0)  
-   [18O]2         0.000e+000  0.000e+000   -72.512   -72.512     0.001     (0)  
-
-------------------------------Saturation indices-------------------------------
-
-	Phase               SI   log IAP   log K(298 K,   1 atm)
-
-	[13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
-	[13C]H4(g)      -15.64    -18.50   -2.86  [13C]H4
-	[13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
-	[13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
-	[14C][18O]2(g)  -22.17    -23.67   -1.50  [14C][18O]2
-	[14C]H4(g)      -28.96    -31.82   -2.86  [14C]H4
-	[14C]O2(g)      -16.80    -18.27   -1.47  [14C]O2
-	[14C]O[18O](g)  -19.18    -20.97   -1.79  [14C]O[18O]
-	[18O]2(g)       -70.22    -72.51   -2.29  [18O]2
-	C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
-	Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
-	Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
-	Ca[13C]O3(s)     -1.96      6.24    8.20  Ca[13C]O3
-	Ca[13C]O[18O]2(s)  -6.86      0.84    7.69  Ca[13C]O[18O]2
-	Ca[14C][18O]3(s) -23.33    -15.17    8.15  Ca[14C][18O]3
-	Ca[14C]O2[18O](s) -17.48     -9.77    7.70  Ca[14C]O2[18O]
-	Ca[14C]O3(s)    -15.27     -7.07    8.19  Ca[14C]O3
-	Ca[14C]O[18O]2(s) -20.16    -12.47    7.69  Ca[14C]O[18O]2
-	CaC[18O]3(s)     -8.07      0.09    8.16  CaC[18O]3
-	CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
-	CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
-	Calcite          -0.01     -8.49   -8.48  CaCO3
-	CH4(g)          -13.69    -16.55   -2.86  CH4
-	CO2(g)           -1.53     -3.00   -1.47  CO2
-	CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-	H2(g)            -9.49    -12.64   -3.15  H2
-	H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
-	H2O(g)           -1.51     -0.00    1.51  H2O
-	O2(g)           -64.22    -67.11   -2.89  O2
-	O[18O](g)       -66.92    -69.81   -2.89  O[18O]
-
-
-------------------
-End of simulation.
-------------------
-
---------------------------------------
-Reading input data for simulation 100.
---------------------------------------
-
-	USE solution 1	
-	USE solid_solution 1	
-	USE reaction 1	
-	SAVE solution 1	        
-	END	
------------------------------------------
-Beginning of batch-reaction calculations.
------------------------------------------
-
-Reaction step 1.
-
-Using solution 1.	Solution after simulation 99.
-Using solid solution assemblage 1.	With [14C]
-Using reaction 1.	
-
-Reaction 1.	
-
-	 5.000e-004 moles of the following reaction have been added:
-
-	                 Relative
-	Reactant            moles
-
-	CaCO2[18O](s)        0.00608
-	CaCO[18O]2(s)        0.00001
-	CaC[18O]3(s)         0.00000
-	Ca[13C]O2[18O](s)      0.00007
-	Ca[13C]O3(s)         0.01101
-	Ca[13C]O[18O]2(s)      0.00000
-	Ca[13C][18O]3(s)      0.00000
-	Calcite              0.98283
-
-	                 Relative
-	Element             moles
-	C                    0.98893
-	Ca                   1.00000
-	O                    2.99384
-	[13C]                0.01108
-	[18O]                0.00618
-
-----------------------------------User print-----------------------------------
-
-Calcite added:   4.6500e-002 
-
---------------------------------Solid solutions--------------------------------
-
-
-Solid solution                Component        Moles  Delta moles   Mole fract
-
-Calcite                                    5.00e-004
-                                Calcite    4.91e-004    4.91e-004    9.83e-001
-                          CaCO2[18O](s)    3.03e-006    3.03e-006    6.05e-003
-                          CaCO[18O]2(s)    6.21e-009    6.21e-009    1.24e-005
-                           CaC[18O]3(s)    4.25e-012    4.25e-012    8.50e-009
-                           Ca[13C]O3(s)    5.51e-006    5.51e-006    1.10e-002
-                      Ca[13C]O2[18O](s)    3.39e-008    3.39e-008    6.78e-005
-                      Ca[13C]O[18O]2(s)    6.96e-011    6.96e-011    1.39e-007
-                       Ca[13C][18O]3(s)    4.76e-014    4.76e-014    9.52e-011
-                           Ca[14C]O3(s)    2.49e-019    2.49e-019    4.99e-016
-                      Ca[14C]O2[18O](s)    1.54e-021    1.54e-021    3.07e-018
-                      Ca[14C]O[18O]2(s)    3.15e-024    3.15e-024    6.30e-021
-                       Ca[14C][18O]3(s)    2.16e-027    1.16e-027    4.31e-024
-
---------------------------------Isotope Ratios---------------------------------
-
-            Isotope Ratio	       Ratio	    Input Units
-
-     R(18O)              	1.99521e-003	        -4.9833  permil    
-     R(13C)              	1.11646e-002	        -1.3971  permil    
-     R(14C)              	5.03991e-016	       0.042861  pmc       
-     R(18O) H2O(l)       	1.99520e-003	        -4.9848  permil    
-     R(18O) OH-          	1.92124e-003	        -41.872  permil    
-     R(18O) H3O+         	2.04134e-003	         18.023  permil    
-     R(13C) CO2(aq)      	1.10847e-002	        -8.5437  permil    
-     R(14C) CO2(aq)      	4.96798e-016	       0.042249  pmc       
-     R(18O) CO2(aq)      	2.07917e-003	         36.889  permil    
-     R(18O) HCO3-        	1.99520e-003	        -4.9848  permil    
-     R(13C) HCO3-        	1.11811e-002	       0.081866  permil    
-     R(14C) HCO3-        	5.05480e-016	       0.042987  pmc       
-     R(18O) CO3-2        	1.99520e-003	        -4.9848  permil    
-     R(13C) CO3-2        	1.11651e-002	        -1.3533  permil    
-     R(14C) CO3-2        	5.04030e-016	       0.042864  pmc       
-     R(13C) CH4(aq)      	1.10847e-002	        -8.5437  permil    
-     R(14C) CH4(aq)      	4.96798e-016	       0.042249  pmc       
-     R(18O) Calcite      	2.05265e-003	         23.662  permil    
-     R(13C) Calcite      	1.12033e-002	         2.0627  permil    
-     R(14C) Calcite      	5.07484e-016	       0.043158  pmc       
-
---------------------------------Isotope Alphas---------------------------------
-
-                                                              1000ln(Alpha)
-                                                         ----------------------
-     Isotope Ratio                   Solution alpha      Solution        25.0 C
-
-Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
-Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
-Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1  -1.9984e-012             0
-Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
-Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1  -1.5459e-009             0
-Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
-Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
-Alpha 13C CH4(aq)/CO2(aq)                         1   3.5527e-012             0
-Alpha 14C CH4(aq)/CO2(aq)                         1   -4.996e-012             0
-Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
-Alpha 13C Calcite/CO2(aq)                    1.0107        10.641        10.641
-Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	C                5.840e-003  5.823e-003
-	Ca               2.451e-003  2.444e-003
-	[13C]            6.520e-005  6.501e-005
-	[14C]            2.943e-018  2.935e-018
-	[18O]            1.109e-001  1.106e-001
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   6.989      Charge balance
-                                       pe  =  -2.266      Adjusted to redox equilibrium
-                        Activity of water  =   0.998
-                           Ionic strength  =  7.138e-003
-                       Mass of water (kg)  =  9.971e-001
-                 Total alkalinity (eq/kg)  =  4.902e-003
-                       Total CO2 (mol/kg)  =  5.840e-003
-                      Temperature (deg C)  =  25.00
-                  Electrical balance (eq)  = -2.501e-015
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  28
-                                  Total H  = 1.110126e+002
-                                  Total O  = 5.540996e+001
-
-----------------------------Distribution of species----------------------------
-
-                                               Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
-
-   H3O+           1.111e-007  1.027e-007    -6.954    -6.989    -0.034     (0)  
-   OH-            1.063e-007  9.713e-008    -6.973    -7.013    -0.039     (0)  
-   H2O            5.556e+001  9.980e-001     1.745    -0.001     0.000     18.07
-C(-4)        4.159e-017
-   CH4            4.159e-017  4.165e-017   -16.381   -16.380     0.001     (0)  
-C(4)         5.840e-003
-   HCO3-          4.703e-003  4.303e-003    -2.328    -2.366    -0.039     (0)  
-   CO2            9.958e-004  9.974e-004    -3.002    -3.001     0.001     (0)  
-   CaHCO3+        9.932e-005  9.111e-005    -4.003    -4.040    -0.037     (0)  
-   HCO[18O]O-     9.384e-006  8.585e-006    -5.028    -5.066    -0.039     (0)  
-   HCO2[18O]-     9.384e-006  8.585e-006    -5.028    -5.066    -0.039     (0)  
-   HC[18O]O2-     9.384e-006  8.585e-006    -5.028    -5.066    -0.039     (0)  
-   CaCO3          5.460e-006  5.469e-006    -5.263    -5.262     0.001     (0)  
-   CO[18O]        4.141e-006  4.148e-006    -5.383    -5.382     0.001     (0)  
-   CO3-2          2.801e-006  1.962e-006    -5.553    -5.707    -0.155     (0)  
-   CaHCO2[18O]+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaCO2[18O]     3.268e-008  3.274e-008    -7.486    -7.485     0.001     (0)  
-   HC[18O]O[18O]-  1.872e-008  1.713e-008    -7.728    -7.766    -0.039     (0)  
-   HCO[18O]2-     1.872e-008  1.713e-008    -7.728    -7.766    -0.039     (0)  
-   HC[18O]2O-     1.872e-008  1.713e-008    -7.728    -7.766    -0.039     (0)  
-   CO2[18O]-2     1.677e-008  1.175e-008    -7.776    -7.930    -0.155     (0)  
-Ca           2.451e-003
-   Ca+2           2.345e-003  1.659e-003    -2.630    -2.780    -0.150     (0)  
-   CaHCO3+        9.932e-005  9.111e-005    -4.003    -4.040    -0.037     (0)  
-   CaCO3          5.460e-006  5.469e-006    -5.263    -5.262     0.001     (0)  
-   CaH[13C]O3+    1.111e-006  1.019e-006    -5.954    -5.992    -0.037     (0)  
-   CaHCO2[18O]+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   Ca[13C]O3      6.097e-008  6.107e-008    -7.215    -7.214     0.001     (0)  
-   CaCO2[18O]     3.268e-008  3.274e-008    -7.486    -7.485     0.001     (0)  
-H(0)         5.099e-013
-   H2             2.550e-013  2.554e-013   -12.594   -12.593     0.001     (0)  
-O(0)         0.000e+000
-   O2             0.000e+000  0.000e+000   -67.197   -67.196     0.001     (0)  
-   O[18O]         0.000e+000  0.000e+000   -69.596   -69.595     0.001     (0)  
-[13C](-4)    4.610e-019
-   [13C]H4        4.610e-019  4.617e-019   -18.336   -18.336     0.001     (0)  
-[13C](4)     6.520e-005
-   H[13C]O3-      5.259e-005  4.811e-005    -4.279    -4.318    -0.039     (0)  
-   [13C]O2        1.104e-005  1.106e-005    -4.957    -4.956     0.001     (0)  
-   CaH[13C]O3+    1.111e-006  1.019e-006    -5.954    -5.992    -0.037     (0)  
-   H[13C]O[18O]O-  1.049e-007  9.599e-008    -6.979    -7.018    -0.039     (0)  
-   H[13C]O2[18O]-  1.049e-007  9.599e-008    -6.979    -7.018    -0.039     (0)  
-   H[13C][18O]O2-  1.049e-007  9.599e-008    -6.979    -7.018    -0.039     (0)  
-   Ca[13C]O3      6.097e-008  6.107e-008    -7.215    -7.214     0.001     (0)  
-   [13C]O[18O]    4.590e-008  4.598e-008    -7.338    -7.337     0.001     (0)  
-   [13C]O3-2      3.127e-008  2.191e-008    -7.505    -7.659    -0.155     (0)  
-   CaH[13C]O2[18O]+  2.216e-009  2.033e-009    -8.654    -8.692    -0.037     (0)  
-   CaH[13C]O[18O]O+  2.216e-009  2.033e-009    -8.654    -8.692    -0.037     (0)  
-   CaH[13C][18O]O2+  2.216e-009  2.033e-009    -8.654    -8.692    -0.037     (0)  
-   Ca[13C]O2[18O]  3.649e-010  3.655e-010    -9.438    -9.437     0.001     (0)  
-   H[13C][18O]O[18O]-  2.094e-010  1.915e-010    -9.679    -9.718    -0.039     (0)  
-   H[13C][18O]2O-  2.094e-010  1.915e-010    -9.679    -9.718    -0.039     (0)  
-   H[13C]O[18O]2-  2.094e-010  1.915e-010    -9.679    -9.718    -0.039     (0)  
-   [13C]O2[18O]-2  1.872e-010  1.311e-010    -9.728    -9.882    -0.155     (0)  
-[14C](-4)    2.066e-032
-   [14C]H4        2.066e-032  2.069e-032   -31.685   -31.684     0.001     (0)  
-[14C](4)     2.943e-018
-   H[14C]O3-      2.377e-018  2.175e-018   -17.624   -17.663    -0.039     (0)  
-   [14C]O2        4.947e-019  4.955e-019   -18.306   -18.305     0.001     (0)  
-   CaH[14C]O3+    5.020e-020  4.605e-020   -19.299   -19.337    -0.037     (0)  
-   H[14C][18O]O2-  4.744e-021  4.340e-021   -20.324   -20.363    -0.039     (0)  
-   H[14C]O[18O]O-  4.744e-021  4.340e-021   -20.324   -20.363    -0.039     (0)  
-   H[14C]O2[18O]-  4.744e-021  4.340e-021   -20.324   -20.363    -0.039     (0)  
-   Ca[14C]O3      2.752e-021  2.757e-021   -20.560   -20.560     0.001     (0)  
-   [14C]O[18O]    2.057e-021  2.061e-021   -20.687   -20.686     0.001     (0)  
-   [14C]O3-2      1.412e-021  9.891e-022   -20.850   -21.005    -0.155     (0)  
-   CaH[14C]O2[18O]+  1.002e-022  9.189e-023   -21.999   -22.037    -0.037     (0)  
-   CaH[14C][18O]O2+  1.002e-022  9.189e-023   -21.999   -22.037    -0.037     (0)  
-   CaH[14C]O[18O]O+  1.002e-022  9.189e-023   -21.999   -22.037    -0.037     (0)  
-   Ca[14C]O2[18O]  1.647e-023  1.650e-023   -22.783   -22.782     0.001     (0)  
-   H[14C][18O]2O-  9.464e-024  8.659e-024   -23.024   -23.063    -0.039     (0)  
-   H[14C][18O]O[18O]-  9.464e-024  8.659e-024   -23.024   -23.063    -0.039     (0)  
-   H[14C]O[18O]2-  9.464e-024  8.659e-024   -23.024   -23.063    -0.039     (0)  
-   [14C]O2[18O]-2  8.451e-024  5.920e-024   -23.073   -23.228    -0.155     (0)  
-[18O](-2)    1.109e-001
-   H2[18O]        1.108e-001  1.991e-003    -0.955    -2.701    -1.746     (0)  
-   HCO2[18O]-     9.384e-006  8.585e-006    -5.028    -5.066    -0.039     (0)  
-   HC[18O]O2-     9.384e-006  8.585e-006    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-     9.384e-006  8.585e-006    -5.028    -5.066    -0.039     (0)  
-   CO[18O]        4.141e-006  4.148e-006    -5.383    -5.382     0.001     (0)  
-   CaHCO2[18O]+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-[18O](0)     0.000e+000
-   O[18O]         0.000e+000  0.000e+000   -69.596   -69.595     0.001     (0)  
-   [18O]2         0.000e+000  0.000e+000   -72.597   -72.596     0.001     (0)  
-
-------------------------------Saturation indices-------------------------------
-
-	Phase               SI   log IAP   log K(298 K,   1 atm)
-
-	[13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
-	[13C]H4(g)      -15.48    -18.34   -2.86  [13C]H4
-	[13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
-	[13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
-	[14C][18O]2(g)  -22.20    -23.70   -1.50  [14C][18O]2
-	[14C]H4(g)      -28.82    -31.68   -2.86  [14C]H4
-	[14C]O2(g)      -16.84    -18.30   -1.47  [14C]O2
-	[14C]O[18O](g)  -19.22    -21.00   -1.79  [14C]O[18O]
-	[18O]2(g)       -70.31    -72.60   -2.29  [18O]2
-	C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
-	Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
-	Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
-	Ca[13C]O3(s)     -1.96      6.24    8.20  Ca[13C]O3
-	Ca[13C]O[18O]2(s)  -6.86      0.84    7.69  Ca[13C]O[18O]2
-	Ca[14C][18O]3(s) -23.37    -15.21    8.15  Ca[14C][18O]3
-	Ca[14C]O2[18O](s) -17.51     -9.81    7.70  Ca[14C]O2[18O]
-	Ca[14C]O3(s)    -15.30     -7.11    8.19  Ca[14C]O3
-	Ca[14C]O[18O]2(s) -20.20    -12.51    7.69  Ca[14C]O[18O]2
-	CaC[18O]3(s)     -8.07      0.09    8.16  CaC[18O]3
-	CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
-	CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
-	Calcite          -0.01     -8.49   -8.48  CaCO3
-	CH4(g)          -13.52    -16.38   -2.86  CH4
-	CO2(g)           -1.53     -3.00   -1.47  CO2
-	CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-	H2(g)            -9.44    -12.59   -3.15  H2
-	H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
-	H2O(g)           -1.51     -0.00    1.51  H2O
-	O2(g)           -64.30    -67.20   -2.89  O2
-	O[18O](g)       -67.00    -69.90   -2.89  O[18O]
-
-
-------------------
-End of simulation.
-------------------
-
---------------------------------------
-Reading input data for simulation 101.
---------------------------------------
-
-	USE solution 1	
-	USE solid_solution 1	
-	USE reaction 1	
-	SAVE solution 1	        
-	END	
------------------------------------------
-Beginning of batch-reaction calculations.
------------------------------------------
-
-Reaction step 1.
-
-Using solution 1.	Solution after simulation 100.
-Using solid solution assemblage 1.	With [14C]
-Using reaction 1.	
-
-Reaction 1.	
-
-	 5.000e-004 moles of the following reaction have been added:
-
-	                 Relative
-	Reactant            moles
-
-	CaCO2[18O](s)        0.00608
-	CaCO[18O]2(s)        0.00001
-	CaC[18O]3(s)         0.00000
-	Ca[13C]O2[18O](s)      0.00007
-	Ca[13C]O3(s)         0.01101
-	Ca[13C]O[18O]2(s)      0.00000
-	Ca[13C][18O]3(s)      0.00000
-	Calcite              0.98283
-
-	                 Relative
-	Element             moles
-	C                    0.98893
-	Ca                   1.00000
-	O                    2.99384
-	[13C]                0.01108
-	[18O]                0.00618
-
-----------------------------------User print-----------------------------------
-
-Calcite added:   4.7000e-002 
-
---------------------------------Solid solutions--------------------------------
-
-
-Solid solution                Component        Moles  Delta moles   Mole fract
-
-Calcite                                    5.00e-004
-                                Calcite    4.91e-004    4.91e-004    9.83e-001
-                          CaCO2[18O](s)    3.03e-006    3.03e-006    6.05e-003
-                          CaCO[18O]2(s)    6.21e-009    6.21e-009    1.24e-005
-                           CaC[18O]3(s)    4.25e-012    4.25e-012    8.50e-009
-                           Ca[13C]O3(s)    5.51e-006    5.51e-006    1.10e-002
-                      Ca[13C]O2[18O](s)    3.39e-008    3.39e-008    6.78e-005
-                      Ca[13C]O[18O]2(s)    6.96e-011    6.96e-011    1.39e-007
-                       Ca[13C][18O]3(s)    4.76e-014    4.76e-014    9.52e-011
-                           Ca[14C]O3(s)    2.30e-019    2.30e-019    4.59e-016
-                      Ca[14C]O2[18O](s)    1.41e-021    1.41e-021    2.83e-018
-                      Ca[14C]O[18O]2(s)    2.90e-024    2.90e-024    5.81e-021
-                       Ca[14C][18O]3(s)    1.99e-027    9.87e-028    3.97e-024
-
---------------------------------Isotope Ratios---------------------------------
-
-            Isotope Ratio	       Ratio	    Input Units
-
-     R(18O)              	1.99521e-003	        -4.9832  permil    
-     R(13C)              	1.11646e-002	        -1.3964  permil    
-     R(14C)              	4.64291e-016	       0.039484  pmc       
-     R(18O) H2O(l)       	1.99520e-003	        -4.9847  permil    
-     R(18O) OH-          	1.92124e-003	        -41.872  permil    
-     R(18O) H3O+         	2.04134e-003	         18.023  permil    
-     R(13C) CO2(aq)      	1.10847e-002	         -8.543  permil    
-     R(14C) CO2(aq)      	4.57664e-016	       0.038921  pmc       
-     R(18O) CO2(aq)      	2.07917e-003	          36.89  permil    
-     R(18O) HCO3-        	1.99520e-003	        -4.9847  permil    
-     R(13C) HCO3-        	1.11811e-002	       0.082589  permil    
-     R(14C) HCO3-        	4.65662e-016	       0.039601  pmc       
-     R(18O) CO3-2        	1.99520e-003	        -4.9847  permil    
-     R(13C) CO3-2        	1.11651e-002	        -1.3526  permil    
-     R(14C) CO3-2        	4.64327e-016	       0.039487  pmc       
-     R(13C) CH4(aq)      	1.10847e-002	         -8.543  permil    
-     R(14C) CH4(aq)      	4.57664e-016	       0.038921  pmc       
-     R(18O) Calcite      	2.05265e-003	         23.662  permil    
-     R(13C) Calcite      	1.12033e-002	         2.0634  permil    
-     R(14C) Calcite      	4.67509e-016	       0.039758  pmc       
-
---------------------------------Isotope Alphas---------------------------------
-
-                                                              1000ln(Alpha)
-                                                         ----------------------
-     Isotope Ratio                   Solution alpha      Solution        25.0 C
-
-Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
-Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
-Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1  -3.2196e-012             0
-Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
-Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1  -1.7537e-009             0
-Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
-Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
-Alpha 13C CH4(aq)/CO2(aq)                         1  -1.0991e-011             0
-Alpha 14C CH4(aq)/CO2(aq)                         1  -1.1435e-011             0
-Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
-Alpha 13C Calcite/CO2(aq)                    1.0107        10.641        10.641
-Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	C                5.840e-003  5.823e-003
-	Ca               2.451e-003  2.444e-003
-	[13C]            6.520e-005  6.501e-005
-	[14C]            2.711e-018  2.703e-018
-	[18O]            1.109e-001  1.106e-001
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   6.989      Charge balance
-                                       pe  =  -2.256      Adjusted to redox equilibrium
-                        Activity of water  =   0.998
-                           Ionic strength  =  7.138e-003
-                       Mass of water (kg)  =  9.971e-001
-                 Total alkalinity (eq/kg)  =  4.902e-003
-                       Total CO2 (mol/kg)  =  5.840e-003
-                      Temperature (deg C)  =  25.00
-                  Electrical balance (eq)  = -2.482e-015
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  25
-                                  Total H  = 1.110126e+002
-                                  Total O  = 5.540996e+001
-
-----------------------------Distribution of species----------------------------
-
-                                               Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
-
-   H3O+           1.111e-007  1.027e-007    -6.954    -6.989    -0.034     (0)  
-   OH-            1.063e-007  9.713e-008    -6.973    -7.013    -0.039     (0)  
-   H2O            5.556e+001  9.980e-001     1.745    -0.001     0.000     18.07
-C(-4)        3.467e-017
-   CH4            3.467e-017  3.473e-017   -16.460   -16.459     0.001     (0)  
-C(4)         5.840e-003
-   HCO3-          4.703e-003  4.303e-003    -2.328    -2.366    -0.039     (0)  
-   CO2            9.958e-004  9.974e-004    -3.002    -3.001     0.001     (0)  
-   CaHCO3+        9.932e-005  9.111e-005    -4.003    -4.040    -0.037     (0)  
-   HCO2[18O]-     9.384e-006  8.585e-006    -5.028    -5.066    -0.039     (0)  
-   HC[18O]O2-     9.384e-006  8.585e-006    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-     9.384e-006  8.585e-006    -5.028    -5.066    -0.039     (0)  
-   CaCO3          5.460e-006  5.469e-006    -5.263    -5.262     0.001     (0)  
-   CO[18O]        4.141e-006  4.148e-006    -5.383    -5.382     0.001     (0)  
-   CO3-2          2.801e-006  1.962e-006    -5.553    -5.707    -0.155     (0)  
-   CaHCO2[18O]+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaCO2[18O]     3.268e-008  3.274e-008    -7.486    -7.485     0.001     (0)  
-   HC[18O]O[18O]-  1.872e-008  1.713e-008    -7.728    -7.766    -0.039     (0)  
-   HCO[18O]2-     1.872e-008  1.713e-008    -7.728    -7.766    -0.039     (0)  
-   HC[18O]2O-     1.872e-008  1.713e-008    -7.728    -7.766    -0.039     (0)  
-   CO2[18O]-2     1.677e-008  1.175e-008    -7.776    -7.930    -0.155     (0)  
-Ca           2.451e-003
-   Ca+2           2.345e-003  1.659e-003    -2.630    -2.780    -0.150     (0)  
-   CaHCO3+        9.932e-005  9.111e-005    -4.003    -4.040    -0.037     (0)  
-   CaCO3          5.460e-006  5.469e-006    -5.263    -5.262     0.001     (0)  
-   CaH[13C]O3+    1.111e-006  1.019e-006    -5.954    -5.992    -0.037     (0)  
-   CaHCO2[18O]+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   Ca[13C]O3      6.097e-008  6.107e-008    -7.215    -7.214     0.001     (0)  
-   CaCO2[18O]     3.268e-008  3.274e-008    -7.486    -7.485     0.001     (0)  
-H(0)         4.872e-013
-   H2             2.436e-013  2.440e-013   -12.613   -12.613     0.001     (0)  
-O(0)         0.000e+000
-   O2             0.000e+000  0.000e+000   -67.157   -67.157     0.001     (0)  
-   O[18O]         0.000e+000  0.000e+000   -69.556   -69.556     0.001     (0)  
-[13C](-4)    3.843e-019
-   [13C]H4        3.843e-019  3.849e-019   -18.415   -18.415     0.001     (0)  
-[13C](4)     6.520e-005
-   H[13C]O3-      5.259e-005  4.811e-005    -4.279    -4.318    -0.039     (0)  
-   [13C]O2        1.104e-005  1.106e-005    -4.957    -4.956     0.001     (0)  
-   CaH[13C]O3+    1.111e-006  1.019e-006    -5.954    -5.992    -0.037     (0)  
-   H[13C]O2[18O]-  1.049e-007  9.599e-008    -6.979    -7.018    -0.039     (0)  
-   H[13C][18O]O2-  1.049e-007  9.599e-008    -6.979    -7.018    -0.039     (0)  
-   H[13C]O[18O]O-  1.049e-007  9.599e-008    -6.979    -7.018    -0.039     (0)  
-   Ca[13C]O3      6.097e-008  6.107e-008    -7.215    -7.214     0.001     (0)  
-   [13C]O[18O]    4.590e-008  4.598e-008    -7.338    -7.337     0.001     (0)  
-   [13C]O3-2      3.127e-008  2.191e-008    -7.505    -7.659    -0.155     (0)  
-   CaH[13C]O[18O]O+  2.216e-009  2.033e-009    -8.654    -8.692    -0.037     (0)  
-   CaH[13C][18O]O2+  2.216e-009  2.033e-009    -8.654    -8.692    -0.037     (0)  
-   CaH[13C]O2[18O]+  2.216e-009  2.033e-009    -8.654    -8.692    -0.037     (0)  
-   Ca[13C]O2[18O]  3.649e-010  3.655e-010    -9.438    -9.437     0.001     (0)  
-   H[13C][18O]O[18O]-  2.094e-010  1.915e-010    -9.679    -9.718    -0.039     (0)  
-   H[13C][18O]2O-  2.094e-010  1.915e-010    -9.679    -9.718    -0.039     (0)  
-   H[13C]O[18O]2-  2.094e-010  1.915e-010    -9.679    -9.718    -0.039     (0)  
-   [13C]O2[18O]-2  1.872e-010  1.311e-010    -9.728    -9.882    -0.155     (0)  
-[14C](-4)    1.587e-032
-   [14C]H4        1.587e-032  1.589e-032   -31.800   -31.799     0.001     (0)  
-[14C](4)     2.711e-018
-   H[14C]O3-      2.190e-018  2.004e-018   -17.660   -17.698    -0.039     (0)  
-   [14C]O2        4.557e-019  4.565e-019   -18.341   -18.341     0.001     (0)  
-   CaH[14C]O3+    4.625e-020  4.243e-020   -19.335   -19.372    -0.037     (0)  
-   H[14C][18O]O2-  4.370e-021  3.998e-021   -20.360   -20.398    -0.039     (0)  
-   H[14C]O[18O]O-  4.370e-021  3.998e-021   -20.360   -20.398    -0.039     (0)  
-   H[14C]O2[18O]-  4.370e-021  3.998e-021   -20.360   -20.398    -0.039     (0)  
-   Ca[14C]O3      2.535e-021  2.540e-021   -20.596   -20.595     0.001     (0)  
-   [14C]O[18O]    1.895e-021  1.898e-021   -20.722   -20.722     0.001     (0)  
-   [14C]O3-2      1.301e-021  9.112e-022   -20.886   -21.040    -0.155     (0)  
-   CaH[14C]O2[18O]+  9.228e-023  8.465e-023   -22.035   -22.072    -0.037     (0)  
-   CaH[14C][18O]O2+  9.228e-023  8.465e-023   -22.035   -22.072    -0.037     (0)  
-   CaH[14C]O[18O]O+  9.228e-023  8.465e-023   -22.035   -22.072    -0.037     (0)  
-   Ca[14C]O2[18O]  1.518e-023  1.520e-023   -22.819   -22.818     0.001     (0)  
-   H[14C][18O]O[18O]-  8.719e-024  7.977e-024   -23.060   -23.098    -0.039     (0)  
-   H[14C]O[18O]2-  8.719e-024  7.977e-024   -23.060   -23.098    -0.039     (0)  
-   H[14C][18O]2O-  8.719e-024  7.977e-024   -23.060   -23.098    -0.039     (0)  
-   [14C]O2[18O]-2  7.785e-024  5.454e-024   -23.109   -23.263    -0.155     (0)  
-[18O](-2)    1.109e-001
-   H2[18O]        1.108e-001  1.991e-003    -0.955    -2.701    -1.746     (0)  
-   HCO2[18O]-     9.384e-006  8.585e-006    -5.028    -5.066    -0.039     (0)  
-   HC[18O]O2-     9.384e-006  8.585e-006    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-     9.384e-006  8.585e-006    -5.028    -5.066    -0.039     (0)  
-   CO[18O]        4.141e-006  4.148e-006    -5.383    -5.382     0.001     (0)  
-   CaHCO2[18O]+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-[18O](0)     0.000e+000
-   O[18O]         0.000e+000  0.000e+000   -69.556   -69.556     0.001     (0)  
-   [18O]2         0.000e+000  0.000e+000   -72.557   -72.557     0.001     (0)  
-
-------------------------------Saturation indices-------------------------------
-
-	Phase               SI   log IAP   log K(298 K,   1 atm)
-
-	[13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
-	[13C]H4(g)      -15.55    -18.41   -2.86  [13C]H4
-	[13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
-	[13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
-	[14C][18O]2(g)  -22.24    -23.74   -1.50  [14C][18O]2
-	[14C]H4(g)      -28.94    -31.80   -2.86  [14C]H4
-	[14C]O2(g)      -16.87    -18.34   -1.47  [14C]O2
-	[14C]O[18O](g)  -19.25    -21.04   -1.79  [14C]O[18O]
-	[18O]2(g)       -70.27    -72.56   -2.29  [18O]2
-	C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
-	Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
-	Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
-	Ca[13C]O3(s)     -1.96      6.24    8.20  Ca[13C]O3
-	Ca[13C]O[18O]2(s)  -6.86      0.84    7.69  Ca[13C]O[18O]2
-	Ca[14C][18O]3(s) -23.40    -15.25    8.15  Ca[14C][18O]3
-	Ca[14C]O2[18O](s) -17.55     -9.85    7.70  Ca[14C]O2[18O]
-	Ca[14C]O3(s)    -15.34     -7.15    8.19  Ca[14C]O3
-	Ca[14C]O[18O]2(s) -20.24    -12.55    7.69  Ca[14C]O[18O]2
-	CaC[18O]3(s)     -8.07      0.09    8.16  CaC[18O]3
-	CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
-	CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
-	Calcite          -0.01     -8.49   -8.48  CaCO3
-	CH4(g)          -13.60    -16.46   -2.86  CH4
-	CO2(g)           -1.53     -3.00   -1.47  CO2
-	CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-	H2(g)            -9.46    -12.61   -3.15  H2
-	H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
-	H2O(g)           -1.51     -0.00    1.51  H2O
-	O2(g)           -64.26    -67.16   -2.89  O2
-	O[18O](g)       -66.96    -69.86   -2.89  O[18O]
-
-
-------------------
-End of simulation.
-------------------
-
---------------------------------------
-Reading input data for simulation 102.
---------------------------------------
-
-	USE solution 1	
-	USE solid_solution 1	
-	USE reaction 1	
-	SAVE solution 1	        
-	END	
------------------------------------------
-Beginning of batch-reaction calculations.
------------------------------------------
-
-Reaction step 1.
-
-Using solution 1.	Solution after simulation 101.
-Using solid solution assemblage 1.	With [14C]
-Using reaction 1.	
-
-Reaction 1.	
-
-	 5.000e-004 moles of the following reaction have been added:
-
-	                 Relative
-	Reactant            moles
-
-	CaCO2[18O](s)        0.00608
-	CaCO[18O]2(s)        0.00001
-	CaC[18O]3(s)         0.00000
-	Ca[13C]O2[18O](s)      0.00007
-	Ca[13C]O3(s)         0.01101
-	Ca[13C]O[18O]2(s)      0.00000
-	Ca[13C][18O]3(s)      0.00000
-	Calcite              0.98283
-
-	                 Relative
-	Element             moles
-	C                    0.98893
-	Ca                   1.00000
-	O                    2.99384
-	[13C]                0.01108
-	[18O]                0.00618
-
-----------------------------------User print-----------------------------------
-
-Calcite added:   4.7500e-002 
-
---------------------------------Solid solutions--------------------------------
-
-
-Solid solution                Component        Moles  Delta moles   Mole fract
-
-Calcite                                    5.00e-004
-                                Calcite    4.91e-004    4.91e-004    9.83e-001
-                          CaCO2[18O](s)    3.03e-006    3.03e-006    6.05e-003
-                          CaCO[18O]2(s)    6.21e-009    6.21e-009    1.24e-005
-                           CaC[18O]3(s)    4.25e-012    4.25e-012    8.50e-009
-                           Ca[13C]O3(s)    5.51e-006    5.51e-006    1.10e-002
-                      Ca[13C]O2[18O](s)    3.39e-008    3.39e-008    6.78e-005
-                      Ca[13C]O[18O]2(s)    6.96e-011    6.96e-011    1.39e-007
-                       Ca[13C][18O]3(s)    4.76e-014    4.76e-014    9.52e-011
-                           Ca[14C]O3(s)    2.12e-019    2.12e-019    4.23e-016
-                      Ca[14C]O2[18O](s)    1.30e-021    1.30e-021    2.61e-018
-                      Ca[14C]O[18O]2(s)    2.68e-024    2.67e-024    5.35e-021
-                       Ca[14C][18O]3(s)    1.83e-027    8.30e-028    3.66e-024
-
---------------------------------Isotope Ratios---------------------------------
-
-            Isotope Ratio	       Ratio	    Input Units
-
-     R(18O)              	1.99521e-003	        -4.9831  permil    
-     R(13C)              	1.11646e-002	        -1.3957  permil    
-     R(14C)              	4.27718e-016	       0.036374  pmc       
-     R(18O) H2O(l)       	1.99520e-003	        -4.9846  permil    
-     R(18O) OH-          	1.92124e-003	        -41.872  permil    
-     R(18O) H3O+         	2.04134e-003	         18.023  permil    
-     R(13C) CO2(aq)      	1.10847e-002	        -8.5423  permil    
-     R(14C) CO2(aq)      	4.21613e-016	       0.035855  pmc       
-     R(18O) CO2(aq)      	2.07917e-003	          36.89  permil    
-     R(18O) HCO3-        	1.99520e-003	        -4.9846  permil    
-     R(13C) HCO3-        	1.11811e-002	       0.083254  permil    
-     R(14C) HCO3-        	4.28981e-016	       0.036481  pmc       
-     R(18O) CO3-2        	1.99520e-003	        -4.9846  permil    
-     R(13C) CO3-2        	1.11651e-002	         -1.352  permil    
-     R(14C) CO3-2        	4.27751e-016	       0.036377  pmc       
-     R(13C) CH4(aq)      	1.10847e-002	        -8.5423  permil    
-     R(14C) CH4(aq)      	4.21613e-016	       0.035855  pmc       
-     R(18O) Calcite      	2.05265e-003	         23.662  permil    
-     R(13C) Calcite      	1.12033e-002	         2.0641  permil    
-     R(14C) Calcite      	4.30682e-016	       0.036626  pmc       
-
---------------------------------Isotope Alphas---------------------------------
-
-                                                              1000ln(Alpha)
-                                                         ----------------------
-     Isotope Ratio                   Solution alpha      Solution        25.0 C
-
-Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
-Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
-Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1  -3.4417e-012             0
-Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
-Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1  -1.7728e-009             0
-Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
-Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
-Alpha 13C CH4(aq)/CO2(aq)                         1   5.5511e-012             0
-Alpha 14C CH4(aq)/CO2(aq)                         1   -1.521e-011             0
-Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
-Alpha 13C Calcite/CO2(aq)                    1.0107        10.641        10.641
-Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	C                5.840e-003  5.823e-003
-	Ca               2.451e-003  2.444e-003
-	[13C]            6.520e-005  6.501e-005
-	[14C]            2.498e-018  2.490e-018
-	[18O]            1.109e-001  1.106e-001
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   6.989      Charge balance
-                                       pe  =  -2.278      Adjusted to redox equilibrium
-                        Activity of water  =   0.998
-                           Ionic strength  =  7.138e-003
-                       Mass of water (kg)  =  9.971e-001
-                 Total alkalinity (eq/kg)  =  4.902e-003
-                       Total CO2 (mol/kg)  =  5.840e-003
-                      Temperature (deg C)  =  25.00
-                  Electrical balance (eq)  = -2.464e-015
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  20
-                                  Total H  = 1.110126e+002
-                                  Total O  = 5.540996e+001
-
-----------------------------Distribution of species----------------------------
-
-                                               Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
-
-   H3O+           1.111e-007  1.027e-007    -6.954    -6.989    -0.034     (0)  
-   OH-            1.063e-007  9.713e-008    -6.973    -7.013    -0.039     (0)  
-   H2O            5.556e+001  9.980e-001     1.745    -0.001     0.000     18.07
-C(-4)        5.155e-017
-   CH4            5.155e-017  5.163e-017   -16.288   -16.287     0.001     (0)  
-C(4)         5.840e-003
-   HCO3-          4.703e-003  4.303e-003    -2.328    -2.366    -0.039     (0)  
-   CO2            9.958e-004  9.974e-004    -3.002    -3.001     0.001     (0)  
-   CaHCO3+        9.932e-005  9.111e-005    -4.003    -4.040    -0.037     (0)  
-   HC[18O]O2-     9.384e-006  8.585e-006    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-     9.384e-006  8.585e-006    -5.028    -5.066    -0.039     (0)  
-   HCO2[18O]-     9.384e-006  8.585e-006    -5.028    -5.066    -0.039     (0)  
-   CaCO3          5.460e-006  5.469e-006    -5.263    -5.262     0.001     (0)  
-   CO[18O]        4.141e-006  4.148e-006    -5.383    -5.382     0.001     (0)  
-   CO3-2          2.801e-006  1.962e-006    -5.553    -5.707    -0.155     (0)  
-   CaHCO2[18O]+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaCO2[18O]     3.268e-008  3.274e-008    -7.486    -7.485     0.001     (0)  
-   HC[18O]O[18O]-  1.872e-008  1.713e-008    -7.728    -7.766    -0.039     (0)  
-   HCO[18O]2-     1.872e-008  1.713e-008    -7.728    -7.766    -0.039     (0)  
-   HC[18O]2O-     1.872e-008  1.713e-008    -7.728    -7.766    -0.039     (0)  
-   CO2[18O]-2     1.677e-008  1.175e-008    -7.776    -7.930    -0.155     (0)  
-Ca           2.451e-003
-   Ca+2           2.345e-003  1.659e-003    -2.630    -2.780    -0.150     (0)  
-   CaHCO3+        9.932e-005  9.111e-005    -4.003    -4.040    -0.037     (0)  
-   CaCO3          5.460e-006  5.469e-006    -5.263    -5.262     0.001     (0)  
-   CaH[13C]O3+    1.111e-006  1.019e-006    -5.954    -5.992    -0.037     (0)  
-   CaHCO2[18O]+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   Ca[13C]O3      6.097e-008  6.107e-008    -7.215    -7.214     0.001     (0)  
-   CaCO2[18O]     3.268e-008  3.274e-008    -7.486    -7.485     0.001     (0)  
-H(0)         5.380e-013
-   H2             2.690e-013  2.695e-013   -12.570   -12.569     0.001     (0)  
-O(0)         0.000e+000
-   O2             0.000e+000  0.000e+000   -67.243   -67.243     0.001     (0)  
-   O[18O]         0.000e+000  0.000e+000   -69.642   -69.642     0.001     (0)  
-[13C](-4)    5.714e-019
-   [13C]H4        5.714e-019  5.724e-019   -18.243   -18.242     0.001     (0)  
-[13C](4)     6.520e-005
-   H[13C]O3-      5.259e-005  4.811e-005    -4.279    -4.318    -0.039     (0)  
-   [13C]O2        1.104e-005  1.106e-005    -4.957    -4.956     0.001     (0)  
-   CaH[13C]O3+    1.111e-006  1.019e-006    -5.954    -5.992    -0.037     (0)  
-   H[13C][18O]O2-  1.049e-007  9.599e-008    -6.979    -7.018    -0.039     (0)  
-   H[13C]O[18O]O-  1.049e-007  9.599e-008    -6.979    -7.018    -0.039     (0)  
-   H[13C]O2[18O]-  1.049e-007  9.599e-008    -6.979    -7.018    -0.039     (0)  
-   Ca[13C]O3      6.097e-008  6.107e-008    -7.215    -7.214     0.001     (0)  
-   [13C]O[18O]    4.590e-008  4.598e-008    -7.338    -7.337     0.001     (0)  
-   [13C]O3-2      3.127e-008  2.191e-008    -7.505    -7.659    -0.155     (0)  
-   CaH[13C][18O]O2+  2.216e-009  2.033e-009    -8.654    -8.692    -0.037     (0)  
-   CaH[13C]O2[18O]+  2.216e-009  2.033e-009    -8.654    -8.692    -0.037     (0)  
-   CaH[13C]O[18O]O+  2.216e-009  2.033e-009    -8.654    -8.692    -0.037     (0)  
-   Ca[13C]O2[18O]  3.649e-010  3.655e-010    -9.438    -9.437     0.001     (0)  
-   H[13C][18O]O[18O]-  2.094e-010  1.915e-010    -9.679    -9.718    -0.039     (0)  
-   H[13C][18O]2O-  2.094e-010  1.915e-010    -9.679    -9.718    -0.039     (0)  
-   H[13C]O[18O]2-  2.094e-010  1.915e-010    -9.679    -9.718    -0.039     (0)  
-   [13C]O2[18O]-2  1.872e-010  1.311e-010    -9.728    -9.882    -0.155     (0)  
-[14C](-4)    2.173e-032
-   [14C]H4        2.173e-032  2.177e-032   -31.663   -31.662     0.001     (0)  
-[14C](4)     2.498e-018
-   H[14C]O3-      2.018e-018  1.846e-018   -17.695   -17.734    -0.039     (0)  
-   [14C]O2        4.198e-019  4.205e-019   -18.377   -18.376     0.001     (0)  
-   CaH[14C]O3+    4.261e-020  3.908e-020   -19.371   -19.408    -0.037     (0)  
-   H[14C][18O]O2-  4.026e-021  3.683e-021   -20.395   -20.434    -0.039     (0)  
-   H[14C]O[18O]O-  4.026e-021  3.683e-021   -20.395   -20.434    -0.039     (0)  
-   H[14C]O2[18O]-  4.026e-021  3.683e-021   -20.395   -20.434    -0.039     (0)  
-   Ca[14C]O3      2.336e-021  2.340e-021   -20.632   -20.631     0.001     (0)  
-   [14C]O[18O]    1.746e-021  1.749e-021   -20.758   -20.757     0.001     (0)  
-   [14C]O3-2      1.198e-021  8.394e-022   -20.921   -21.076    -0.155     (0)  
-   CaH[14C]O2[18O]+  8.501e-023  7.798e-023   -22.071   -22.108    -0.037     (0)  
-   CaH[14C][18O]O2+  8.501e-023  7.798e-023   -22.071   -22.108    -0.037     (0)  
-   CaH[14C]O[18O]O+  8.501e-023  7.798e-023   -22.071   -22.108    -0.037     (0)  
-   Ca[14C]O2[18O]  1.398e-023  1.400e-023   -22.854   -22.854     0.001     (0)  
-   H[14C]O[18O]2-  8.032e-024  7.348e-024   -23.095   -23.134    -0.039     (0)  
-   H[14C][18O]2O-  8.032e-024  7.348e-024   -23.095   -23.134    -0.039     (0)  
-   H[14C][18O]O[18O]-  8.032e-024  7.348e-024   -23.095   -23.134    -0.039     (0)  
-   [14C]O2[18O]-2  7.172e-024  5.024e-024   -23.144   -23.299    -0.155     (0)  
-[18O](-2)    1.109e-001
-   H2[18O]        1.108e-001  1.991e-003    -0.955    -2.701    -1.746     (0)  
-   HCO2[18O]-     9.384e-006  8.585e-006    -5.028    -5.066    -0.039     (0)  
-   HC[18O]O2-     9.384e-006  8.585e-006    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-     9.384e-006  8.585e-006    -5.028    -5.066    -0.039     (0)  
-   CO[18O]        4.141e-006  4.148e-006    -5.383    -5.382     0.001     (0)  
-   CaHCO2[18O]+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-[18O](0)     0.000e+000
-   O[18O]         0.000e+000  0.000e+000   -69.642   -69.642     0.001     (0)  
-   [18O]2         0.000e+000  0.000e+000   -72.644   -72.643     0.001     (0)  
-
-------------------------------Saturation indices-------------------------------
-
-	Phase               SI   log IAP   log K(298 K,   1 atm)
-
-	[13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
-	[13C]H4(g)      -15.38    -18.24   -2.86  [13C]H4
-	[13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
-	[13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
-	[14C][18O]2(g)  -22.27    -23.78   -1.50  [14C][18O]2
-	[14C]H4(g)      -28.80    -31.66   -2.86  [14C]H4
-	[14C]O2(g)      -16.91    -18.38   -1.47  [14C]O2
-	[14C]O[18O](g)  -19.29    -21.08   -1.79  [14C]O[18O]
-	[18O]2(g)       -70.35    -72.64   -2.29  [18O]2
-	C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
-	Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
-	Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
-	Ca[13C]O3(s)     -1.96      6.24    8.20  Ca[13C]O3
-	Ca[13C]O[18O]2(s)  -6.86      0.84    7.69  Ca[13C]O[18O]2
-	Ca[14C][18O]3(s) -23.44    -15.28    8.15  Ca[14C][18O]3
-	Ca[14C]O2[18O](s) -17.58     -9.88    7.70  Ca[14C]O2[18O]
-	Ca[14C]O3(s)    -15.37     -7.18    8.19  Ca[14C]O3
-	Ca[14C]O[18O]2(s) -20.27    -12.58    7.69  Ca[14C]O[18O]2
-	CaC[18O]3(s)     -8.07      0.09    8.16  CaC[18O]3
-	CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
-	CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
-	Calcite          -0.01     -8.49   -8.48  CaCO3
-	CH4(g)          -13.43    -16.29   -2.86  CH4
-	CO2(g)           -1.53     -3.00   -1.47  CO2
-	CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-	H2(g)            -9.42    -12.57   -3.15  H2
-	H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
-	H2O(g)           -1.51     -0.00    1.51  H2O
-	O2(g)           -64.35    -67.24   -2.89  O2
-	O[18O](g)       -67.05    -69.94   -2.89  O[18O]
-
-
-------------------
-End of simulation.
-------------------
-
---------------------------------------
-Reading input data for simulation 103.
---------------------------------------
-
-	USE solution 1	
-	USE solid_solution 1	
-	USE reaction 1	
-	SAVE solution 1	        
-	END	
------------------------------------------
-Beginning of batch-reaction calculations.
------------------------------------------
-
-Reaction step 1.
-
-Using solution 1.	Solution after simulation 102.
-Using solid solution assemblage 1.	With [14C]
-Using reaction 1.	
-
-Reaction 1.	
-
-	 5.000e-004 moles of the following reaction have been added:
-
-	                 Relative
-	Reactant            moles
-
-	CaCO2[18O](s)        0.00608
-	CaCO[18O]2(s)        0.00001
-	CaC[18O]3(s)         0.00000
-	Ca[13C]O2[18O](s)      0.00007
-	Ca[13C]O3(s)         0.01101
-	Ca[13C]O[18O]2(s)      0.00000
-	Ca[13C][18O]3(s)      0.00000
-	Calcite              0.98283
-
-	                 Relative
-	Element             moles
-	C                    0.98893
-	Ca                   1.00000
-	O                    2.99384
-	[13C]                0.01108
-	[18O]                0.00618
-
-----------------------------------User print-----------------------------------
-
-Calcite added:   4.8000e-002 
-
---------------------------------Solid solutions--------------------------------
-
-
-Solid solution                Component        Moles  Delta moles   Mole fract
-
-Calcite                                    5.00e-004
-                                Calcite    4.91e-004    4.91e-004    9.83e-001
-                          CaCO2[18O](s)    3.03e-006    3.03e-006    6.05e-003
-                          CaCO[18O]2(s)    6.21e-009    6.21e-009    1.24e-005
-                           CaC[18O]3(s)    4.25e-012    4.25e-012    8.50e-009
-                           Ca[13C]O3(s)    5.51e-006    5.51e-006    1.10e-002
-                      Ca[13C]O2[18O](s)    3.39e-008    3.39e-008    6.78e-005
-                      Ca[13C]O[18O]2(s)    6.96e-011    6.96e-011    1.39e-007
-                       Ca[13C][18O]3(s)    4.76e-014    4.76e-014    9.52e-011
-                           Ca[14C]O3(s)    1.95e-019    1.95e-019    3.90e-016
-                      Ca[14C]O2[18O](s)    1.20e-021    1.20e-021    2.40e-018
-                      Ca[14C]O[18O]2(s)    2.46e-024    2.46e-024    4.93e-021
-                       Ca[14C][18O]3(s)    1.69e-027    6.86e-028    3.37e-024
-
---------------------------------Isotope Ratios---------------------------------
-
-            Isotope Ratio	       Ratio	    Input Units
-
-     R(18O)              	1.99521e-003	        -4.9829  permil    
-     R(13C)              	1.11646e-002	        -1.3951  permil    
-     R(14C)              	3.94025e-016	       0.033509  pmc       
-     R(18O) H2O(l)       	1.99521e-003	        -4.9844  permil    
-     R(18O) OH-          	1.92124e-003	        -41.872  permil    
-     R(18O) H3O+         	2.04134e-003	         18.024  permil    
-     R(13C) CO2(aq)      	1.10847e-002	        -8.5417  permil    
-     R(14C) CO2(aq)      	3.88402e-016	       0.033031  pmc       
-     R(18O) CO2(aq)      	2.07917e-003	          36.89  permil    
-     R(18O) HCO3-        	1.99521e-003	        -4.9844  permil    
-     R(13C) HCO3-        	1.11811e-002	       0.083868  permil    
-     R(14C) HCO3-        	3.95189e-016	       0.033608  pmc       
-     R(18O) CO3-2        	1.99521e-003	        -4.9844  permil    
-     R(13C) CO3-2        	1.11651e-002	        -1.3513  permil    
-     R(14C) CO3-2        	3.94056e-016	       0.033511  pmc       
-     R(13C) CH4(aq)      	1.10847e-002	        -8.5417  permil    
-     R(14C) CH4(aq)      	3.88402e-016	       0.033031  pmc       
-     R(18O) Calcite      	2.05265e-003	         23.662  permil    
-     R(13C) Calcite      	1.12033e-002	         2.0647  permil    
-     R(14C) Calcite      	3.96756e-016	       0.033741  pmc       
-
---------------------------------Isotope Alphas---------------------------------
-
-                                                              1000ln(Alpha)
-                                                         ----------------------
-     Isotope Ratio                   Solution alpha      Solution        25.0 C
-
-Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
-Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
-Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1  -2.7756e-012             0
-Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
-Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1  -1.6791e-009             0
-Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
-Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
-Alpha 13C CH4(aq)/CO2(aq)                         1   -5.218e-012             0
-Alpha 14C CH4(aq)/CO2(aq)                         1  -9.5479e-012             0
-Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
-Alpha 13C Calcite/CO2(aq)                    1.0107        10.641        10.641
-Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	C                5.840e-003  5.823e-003
-	Ca               2.451e-003  2.444e-003
-	[13C]            6.520e-005  6.501e-005
-	[14C]            2.301e-018  2.294e-018
-	[18O]            1.109e-001  1.106e-001
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   6.989      Charge balance
-                                       pe  =  -2.311      Adjusted to redox equilibrium
-                        Activity of water  =   0.998
-                           Ionic strength  =  7.138e-003
-                       Mass of water (kg)  =  9.971e-001
-                 Total alkalinity (eq/kg)  =  4.902e-003
-                       Total CO2 (mol/kg)  =  5.840e-003
-                      Temperature (deg C)  =  25.00
-                  Electrical balance (eq)  = -2.467e-015
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  31
-                                  Total H  = 1.110126e+002
-                                  Total O  = 5.540996e+001
-
-----------------------------Distribution of species----------------------------
-
-                                               Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
-
-   H3O+           1.111e-007  1.027e-007    -6.954    -6.989    -0.034     (0)  
-   OH-            1.063e-007  9.713e-008    -6.973    -7.013    -0.039     (0)  
-   H2O            5.556e+001  9.980e-001     1.745    -0.001     0.000     18.07
-C(-4)        9.434e-017
-   CH4            9.434e-017  9.450e-017   -16.025   -16.025     0.001     (0)  
-C(4)         5.840e-003
-   HCO3-          4.703e-003  4.303e-003    -2.328    -2.366    -0.039     (0)  
-   CO2            9.958e-004  9.974e-004    -3.002    -3.001     0.001     (0)  
-   CaHCO3+        9.932e-005  9.111e-005    -4.003    -4.040    -0.037     (0)  
-   HCO[18O]O-     9.384e-006  8.585e-006    -5.028    -5.066    -0.039     (0)  
-   HCO2[18O]-     9.384e-006  8.585e-006    -5.028    -5.066    -0.039     (0)  
-   HC[18O]O2-     9.384e-006  8.585e-006    -5.028    -5.066    -0.039     (0)  
-   CaCO3          5.460e-006  5.469e-006    -5.263    -5.262     0.001     (0)  
-   CO[18O]        4.141e-006  4.148e-006    -5.383    -5.382     0.001     (0)  
-   CO3-2          2.801e-006  1.962e-006    -5.553    -5.707    -0.155     (0)  
-   CaHCO2[18O]+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaCO2[18O]     3.268e-008  3.274e-008    -7.486    -7.485     0.001     (0)  
-   HC[18O]O[18O]-  1.872e-008  1.713e-008    -7.728    -7.766    -0.039     (0)  
-   HCO[18O]2-     1.872e-008  1.713e-008    -7.728    -7.766    -0.039     (0)  
-   HC[18O]2O-     1.872e-008  1.713e-008    -7.728    -7.766    -0.039     (0)  
-   CO2[18O]-2     1.677e-008  1.175e-008    -7.776    -7.930    -0.155     (0)  
-Ca           2.451e-003
-   Ca+2           2.345e-003  1.659e-003    -2.630    -2.780    -0.150     (0)  
-   CaHCO3+        9.932e-005  9.111e-005    -4.003    -4.040    -0.037     (0)  
-   CaCO3          5.460e-006  5.469e-006    -5.263    -5.262     0.001     (0)  
-   CaH[13C]O3+    1.111e-006  1.019e-006    -5.954    -5.992    -0.037     (0)  
-   CaHCO2[18O]+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   Ca[13C]O3      6.097e-008  6.107e-008    -7.215    -7.214     0.001     (0)  
-   CaCO2[18O]     3.268e-008  3.274e-008    -7.486    -7.485     0.001     (0)  
-H(0)         6.258e-013
-   H2             3.129e-013  3.134e-013   -12.505   -12.504     0.001     (0)  
-O(0)         0.000e+000
-   O2             0.000e+000  0.000e+000   -67.375   -67.374     0.001     (0)  
-   O[18O]         0.000e+000  0.000e+000   -69.774   -69.773     0.001     (0)  
-[13C](-4)    1.046e-018
-   [13C]H4        1.046e-018  1.047e-018   -17.981   -17.980     0.001     (0)  
-[13C](4)     6.520e-005
-   H[13C]O3-      5.259e-005  4.811e-005    -4.279    -4.318    -0.039     (0)  
-   [13C]O2        1.104e-005  1.106e-005    -4.957    -4.956     0.001     (0)  
-   CaH[13C]O3+    1.111e-006  1.019e-006    -5.954    -5.992    -0.037     (0)  
-   H[13C]O[18O]O-  1.049e-007  9.599e-008    -6.979    -7.018    -0.039     (0)  
-   H[13C]O2[18O]-  1.049e-007  9.599e-008    -6.979    -7.018    -0.039     (0)  
-   H[13C][18O]O2-  1.049e-007  9.599e-008    -6.979    -7.018    -0.039     (0)  
-   Ca[13C]O3      6.097e-008  6.107e-008    -7.215    -7.214     0.001     (0)  
-   [13C]O[18O]    4.590e-008  4.598e-008    -7.338    -7.337     0.001     (0)  
-   [13C]O3-2      3.127e-008  2.191e-008    -7.505    -7.659    -0.155     (0)  
-   CaH[13C]O2[18O]+  2.216e-009  2.033e-009    -8.654    -8.692    -0.037     (0)  
-   CaH[13C]O[18O]O+  2.216e-009  2.033e-009    -8.654    -8.692    -0.037     (0)  
-   CaH[13C][18O]O2+  2.216e-009  2.033e-009    -8.654    -8.692    -0.037     (0)  
-   Ca[13C]O2[18O]  3.649e-010  3.655e-010    -9.438    -9.437     0.001     (0)  
-   H[13C][18O]O[18O]-  2.094e-010  1.915e-010    -9.679    -9.718    -0.039     (0)  
-   H[13C][18O]2O-  2.094e-010  1.915e-010    -9.679    -9.718    -0.039     (0)  
-   H[13C]O[18O]2-  2.094e-010  1.915e-010    -9.679    -9.718    -0.039     (0)  
-   [13C]O2[18O]-2  1.872e-010  1.311e-010    -9.728    -9.882    -0.155     (0)  
-[14C](-4)    3.664e-032
-   [14C]H4        3.664e-032  3.670e-032   -31.436   -31.435     0.001     (0)  
-[14C](4)     2.301e-018
-   H[14C]O3-      1.859e-018  1.701e-018   -17.731   -17.769    -0.039     (0)  
-   [14C]O2        3.868e-019  3.874e-019   -18.413   -18.412     0.001     (0)  
-   CaH[14C]O3+    3.925e-020  3.601e-020   -19.406   -19.444    -0.037     (0)  
-   H[14C][18O]O2-  3.709e-021  3.393e-021   -20.431   -20.469    -0.039     (0)  
-   H[14C]O[18O]O-  3.709e-021  3.393e-021   -20.431   -20.469    -0.039     (0)  
-   H[14C]O2[18O]-  3.709e-021  3.393e-021   -20.431   -20.469    -0.039     (0)  
-   Ca[14C]O3      2.152e-021  2.155e-021   -20.667   -20.666     0.001     (0)  
-   [14C]O[18O]    1.608e-021  1.611e-021   -20.794   -20.793     0.001     (0)  
-   [14C]O3-2      1.104e-021  7.733e-022   -20.957   -21.112    -0.155     (0)  
-   CaH[14C]O2[18O]+  7.831e-023  7.184e-023   -22.106   -22.144    -0.037     (0)  
-   CaH[14C][18O]O2+  7.831e-023  7.184e-023   -22.106   -22.144    -0.037     (0)  
-   CaH[14C]O[18O]O+  7.831e-023  7.184e-023   -22.106   -22.144    -0.037     (0)  
-   Ca[14C]O2[18O]  1.288e-023  1.290e-023   -22.890   -22.889     0.001     (0)  
-   H[14C][18O]2O-  7.399e-024  6.769e-024   -23.131   -23.169    -0.039     (0)  
-   H[14C][18O]O[18O]-  7.399e-024  6.769e-024   -23.131   -23.169    -0.039     (0)  
-   H[14C]O[18O]2-  7.399e-024  6.769e-024   -23.131   -23.169    -0.039     (0)  
-   [14C]O2[18O]-2  6.607e-024  4.628e-024   -23.180   -23.335    -0.155     (0)  
-[18O](-2)    1.109e-001
-   H2[18O]        1.108e-001  1.991e-003    -0.955    -2.701    -1.746     (0)  
-   HCO2[18O]-     9.384e-006  8.585e-006    -5.028    -5.066    -0.039     (0)  
-   HC[18O]O2-     9.384e-006  8.585e-006    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-     9.384e-006  8.585e-006    -5.028    -5.066    -0.039     (0)  
-   CO[18O]        4.141e-006  4.148e-006    -5.383    -5.382     0.001     (0)  
-   CaHCO2[18O]+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-[18O](0)     0.000e+000
-   O[18O]         0.000e+000  0.000e+000   -69.774   -69.773     0.001     (0)  
-   [18O]2         0.000e+000  0.000e+000   -72.775   -72.774     0.001     (0)  
-
-------------------------------Saturation indices-------------------------------
-
-	Phase               SI   log IAP   log K(298 K,   1 atm)
-
-	[13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
-	[13C]H4(g)      -15.12    -17.98   -2.86  [13C]H4
-	[13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
-	[13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
-	[14C][18O]2(g)  -22.31    -23.81   -1.50  [14C][18O]2
-	[14C]H4(g)      -28.58    -31.44   -2.86  [14C]H4
-	[14C]O2(g)      -16.94    -18.41   -1.47  [14C]O2
-	[14C]O[18O](g)  -19.32    -21.11   -1.79  [14C]O[18O]
-	[18O]2(g)       -70.48    -72.77   -2.29  [18O]2
-	C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
-	Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
-	Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
-	Ca[13C]O3(s)     -1.96      6.24    8.20  Ca[13C]O3
-	Ca[13C]O[18O]2(s)  -6.86      0.84    7.69  Ca[13C]O[18O]2
-	Ca[14C][18O]3(s) -23.47    -15.32    8.15  Ca[14C][18O]3
-	Ca[14C]O2[18O](s) -17.62     -9.92    7.70  Ca[14C]O2[18O]
-	Ca[14C]O3(s)    -15.41     -7.22    8.19  Ca[14C]O3
-	Ca[14C]O[18O]2(s) -20.31    -12.62    7.69  Ca[14C]O[18O]2
-	CaC[18O]3(s)     -8.07      0.09    8.16  CaC[18O]3
-	CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
-	CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
-	Calcite          -0.01     -8.49   -8.48  CaCO3
-	CH4(g)          -13.16    -16.02   -2.86  CH4
-	CO2(g)           -1.53     -3.00   -1.47  CO2
-	CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-	H2(g)            -9.35    -12.50   -3.15  H2
-	H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
-	H2O(g)           -1.51     -0.00    1.51  H2O
-	O2(g)           -64.48    -67.37   -2.89  O2
-	O[18O](g)       -67.18    -70.07   -2.89  O[18O]
-
-
-------------------
-End of simulation.
-------------------
-
---------------------------------------
-Reading input data for simulation 104.
---------------------------------------
-
-	USE solution 1	
-	USE solid_solution 1	
-	USE reaction 1	
-	SAVE solution 1	        
-	END	
------------------------------------------
-Beginning of batch-reaction calculations.
------------------------------------------
-
-Reaction step 1.
-
-Using solution 1.	Solution after simulation 103.
-Using solid solution assemblage 1.	With [14C]
-Using reaction 1.	
-
-Reaction 1.	
-
-	 5.000e-004 moles of the following reaction have been added:
-
-	                 Relative
-	Reactant            moles
-
-	CaCO2[18O](s)        0.00608
-	CaCO[18O]2(s)        0.00001
-	CaC[18O]3(s)         0.00000
-	Ca[13C]O2[18O](s)      0.00007
-	Ca[13C]O3(s)         0.01101
-	Ca[13C]O[18O]2(s)      0.00000
-	Ca[13C][18O]3(s)      0.00000
-	Calcite              0.98283
-
-	                 Relative
-	Element             moles
-	C                    0.98893
-	Ca                   1.00000
-	O                    2.99384
-	[13C]                0.01108
-	[18O]                0.00618
-
-----------------------------------User print-----------------------------------
-
-Calcite added:   4.8500e-002 
-
---------------------------------Solid solutions--------------------------------
-
-
-Solid solution                Component        Moles  Delta moles   Mole fract
-
-Calcite                                    5.00e-004
-                                Calcite    4.91e-004    4.91e-004    9.83e-001
-                          CaCO2[18O](s)    3.03e-006    3.03e-006    6.05e-003
-                          CaCO[18O]2(s)    6.21e-009    6.21e-009    1.24e-005
-                           CaC[18O]3(s)    4.25e-012    4.25e-012    8.50e-009
-                           Ca[13C]O3(s)    5.51e-006    5.51e-006    1.10e-002
-                      Ca[13C]O2[18O](s)    3.39e-008    3.39e-008    6.78e-005
-                      Ca[13C]O[18O]2(s)    6.96e-011    6.96e-011    1.39e-007
-                       Ca[13C][18O]3(s)    4.76e-014    4.76e-014    9.52e-011
-                           Ca[14C]O3(s)    1.80e-019    1.80e-019    3.59e-016
-                      Ca[14C]O2[18O](s)    1.11e-021    1.11e-021    2.21e-018
-                      Ca[14C]O[18O]2(s)    2.27e-024    2.27e-024    4.54e-021
-                       Ca[14C][18O]3(s)    1.55e-027    5.53e-028    3.11e-024
-
---------------------------------Isotope Ratios---------------------------------
-
-            Isotope Ratio	       Ratio	    Input Units
-
-     R(18O)              	1.99521e-003	        -4.9828  permil    
-     R(13C)              	1.11646e-002	        -1.3945  permil    
-     R(14C)              	3.62987e-016	       0.030869  pmc       
-     R(18O) H2O(l)       	1.99521e-003	        -4.9843  permil    
-     R(18O) OH-          	1.92124e-003	        -41.872  permil    
-     R(18O) H3O+         	2.04134e-003	         18.024  permil    
-     R(13C) CO2(aq)      	1.10847e-002	        -8.5411  permil    
-     R(14C) CO2(aq)      	3.57806e-016	       0.030429  pmc       
-     R(18O) CO2(aq)      	2.07917e-003	          36.89  permil    
-     R(18O) HCO3-        	1.99521e-003	        -4.9843  permil    
-     R(13C) HCO3-        	1.11811e-002	       0.084434  permil    
-     R(14C) HCO3-        	3.64059e-016	        0.03096  pmc       
-     R(18O) CO3-2        	1.99521e-003	        -4.9843  permil    
-     R(13C) CO3-2        	1.11651e-002	        -1.3508  permil    
-     R(14C) CO3-2        	3.63015e-016	       0.030872  pmc       
-     R(13C) CH4(aq)      	1.10847e-002	        -8.5411  permil    
-     R(14C) CH4(aq)      	3.57806e-016	       0.030429  pmc       
-     R(18O) Calcite      	2.05265e-003	         23.662  permil    
-     R(13C) Calcite      	1.12033e-002	         2.0653  permil    
-     R(14C) Calcite      	3.65503e-016	       0.031083  pmc       
-
---------------------------------Isotope Alphas---------------------------------
-
-                                                              1000ln(Alpha)
-                                                         ----------------------
-     Isotope Ratio                   Solution alpha      Solution        25.0 C
-
-Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
-Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
-Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1  -2.4425e-012             0
-Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
-Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1  -1.6412e-009             0
-Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
-Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
-Alpha 13C CH4(aq)/CO2(aq)                         1  -4.1078e-012             0
-Alpha 14C CH4(aq)/CO2(aq)                         1   5.9952e-012             0
-Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
-Alpha 13C Calcite/CO2(aq)                    1.0107        10.641        10.641
-Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	C                5.840e-003  5.823e-003
-	Ca               2.451e-003  2.444e-003
-	[13C]            6.520e-005  6.501e-005
-	[14C]            2.120e-018  2.114e-018
-	[18O]            1.109e-001  1.106e-001
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   6.989      Charge balance
-                                       pe  =  -2.337      Adjusted to redox equilibrium
-                        Activity of water  =   0.998
-                           Ionic strength  =  7.138e-003
-                       Mass of water (kg)  =  9.971e-001
-                 Total alkalinity (eq/kg)  =  4.902e-003
-                       Total CO2 (mol/kg)  =  5.840e-003
-                      Temperature (deg C)  =  25.00
-                  Electrical balance (eq)  = -2.471e-015
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  26
-                                  Total H  = 1.110126e+002
-                                  Total O  = 5.540996e+001
-
-----------------------------Distribution of species----------------------------
-
-                                               Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
-
-   H3O+           1.111e-007  1.027e-007    -6.954    -6.989    -0.034     (0)  
-   OH-            1.063e-007  9.713e-008    -6.973    -7.013    -0.039     (0)  
-   H2O            5.556e+001  9.980e-001     1.745    -0.001     0.000     18.07
-C(-4)        1.525e-016
-   CH4            1.525e-016  1.528e-016   -15.817   -15.816     0.001     (0)  
-C(4)         5.840e-003
-   HCO3-          4.703e-003  4.303e-003    -2.328    -2.366    -0.039     (0)  
-   CO2            9.958e-004  9.974e-004    -3.002    -3.001     0.001     (0)  
-   CaHCO3+        9.932e-005  9.111e-005    -4.003    -4.040    -0.037     (0)  
-   HCO2[18O]-     9.384e-006  8.585e-006    -5.028    -5.066    -0.039     (0)  
-   HC[18O]O2-     9.384e-006  8.585e-006    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-     9.384e-006  8.585e-006    -5.028    -5.066    -0.039     (0)  
-   CaCO3          5.460e-006  5.469e-006    -5.263    -5.262     0.001     (0)  
-   CO[18O]        4.141e-006  4.148e-006    -5.383    -5.382     0.001     (0)  
-   CO3-2          2.801e-006  1.962e-006    -5.553    -5.707    -0.155     (0)  
-   CaHCO2[18O]+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaCO2[18O]     3.268e-008  3.274e-008    -7.486    -7.485     0.001     (0)  
-   HC[18O]O[18O]-  1.872e-008  1.713e-008    -7.728    -7.766    -0.039     (0)  
-   HCO[18O]2-     1.872e-008  1.713e-008    -7.728    -7.766    -0.039     (0)  
-   HC[18O]2O-     1.872e-008  1.713e-008    -7.728    -7.766    -0.039     (0)  
-   CO2[18O]-2     1.677e-008  1.175e-008    -7.776    -7.930    -0.155     (0)  
-Ca           2.451e-003
-   Ca+2           2.345e-003  1.659e-003    -2.630    -2.780    -0.150     (0)  
-   CaHCO3+        9.932e-005  9.111e-005    -4.003    -4.040    -0.037     (0)  
-   CaCO3          5.460e-006  5.469e-006    -5.263    -5.262     0.001     (0)  
-   CaH[13C]O3+    1.111e-006  1.019e-006    -5.954    -5.992    -0.037     (0)  
-   CaHCO2[18O]+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   Ca[13C]O3      6.097e-008  6.107e-008    -7.215    -7.214     0.001     (0)  
-   CaCO2[18O]     3.268e-008  3.274e-008    -7.486    -7.485     0.001     (0)  
-H(0)         7.057e-013
-   H2             3.528e-013  3.534e-013   -12.452   -12.452     0.001     (0)  
-O(0)         0.000e+000
-   O2             0.000e+000  0.000e+000   -67.479   -67.478     0.001     (0)  
-   O[18O]         0.000e+000  0.000e+000   -69.878   -69.877     0.001     (0)  
-[13C](-4)    1.691e-018
-   [13C]H4        1.691e-018  1.694e-018   -17.772   -17.771     0.001     (0)  
-[13C](4)     6.520e-005
-   H[13C]O3-      5.259e-005  4.811e-005    -4.279    -4.318    -0.039     (0)  
-   [13C]O2        1.104e-005  1.106e-005    -4.957    -4.956     0.001     (0)  
-   CaH[13C]O3+    1.111e-006  1.019e-006    -5.954    -5.992    -0.037     (0)  
-   H[13C]O2[18O]-  1.049e-007  9.599e-008    -6.979    -7.018    -0.039     (0)  
-   H[13C][18O]O2-  1.049e-007  9.599e-008    -6.979    -7.018    -0.039     (0)  
-   H[13C]O[18O]O-  1.049e-007  9.599e-008    -6.979    -7.018    -0.039     (0)  
-   Ca[13C]O3      6.097e-008  6.107e-008    -7.215    -7.214     0.001     (0)  
-   [13C]O[18O]    4.590e-008  4.598e-008    -7.338    -7.337     0.001     (0)  
-   [13C]O3-2      3.127e-008  2.191e-008    -7.505    -7.659    -0.155     (0)  
-   CaH[13C]O[18O]O+  2.216e-009  2.033e-009    -8.654    -8.692    -0.037     (0)  
-   CaH[13C][18O]O2+  2.216e-009  2.033e-009    -8.654    -8.692    -0.037     (0)  
-   CaH[13C]O2[18O]+  2.216e-009  2.033e-009    -8.654    -8.692    -0.037     (0)  
-   Ca[13C]O2[18O]  3.649e-010  3.655e-010    -9.438    -9.437     0.001     (0)  
-   H[13C][18O]O[18O]-  2.094e-010  1.915e-010    -9.679    -9.718    -0.039     (0)  
-   H[13C][18O]2O-  2.094e-010  1.915e-010    -9.679    -9.718    -0.039     (0)  
-   H[13C]O[18O]2-  2.094e-010  1.915e-010    -9.679    -9.718    -0.039     (0)  
-   [13C]O2[18O]-2  1.872e-010  1.311e-010    -9.728    -9.882    -0.155     (0)  
-[14C](-4)    5.458e-032
-   [14C]H4        5.458e-032  5.467e-032   -31.263   -31.262     0.001     (0)  
-[14C](4)     2.120e-018
-   H[14C]O3-      1.712e-018  1.567e-018   -17.766   -17.805    -0.039     (0)  
-   [14C]O2        3.563e-019  3.569e-019   -18.448   -18.447     0.001     (0)  
-   CaH[14C]O3+    3.616e-020  3.317e-020   -19.442   -19.479    -0.037     (0)  
-   H[14C][18O]O2-  3.416e-021  3.126e-021   -20.466   -20.505    -0.039     (0)  
-   H[14C]O[18O]O-  3.416e-021  3.126e-021   -20.466   -20.505    -0.039     (0)  
-   H[14C]O2[18O]-  3.416e-021  3.126e-021   -20.466   -20.505    -0.039     (0)  
-   Ca[14C]O3      1.982e-021  1.985e-021   -20.703   -20.702     0.001     (0)  
-   [14C]O[18O]    1.482e-021  1.484e-021   -20.829   -20.829     0.001     (0)  
-   [14C]O3-2      1.017e-021  7.124e-022   -20.993   -21.147    -0.155     (0)  
-   CaH[14C]O2[18O]+  7.214e-023  6.618e-023   -22.142   -22.179    -0.037     (0)  
-   CaH[14C][18O]O2+  7.214e-023  6.618e-023   -22.142   -22.179    -0.037     (0)  
-   CaH[14C]O[18O]O+  7.214e-023  6.618e-023   -22.142   -22.179    -0.037     (0)  
-   Ca[14C]O2[18O]  1.186e-023  1.188e-023   -22.926   -22.925     0.001     (0)  
-   H[14C][18O]O[18O]-  6.816e-024  6.236e-024   -23.166   -23.205    -0.039     (0)  
-   H[14C]O[18O]2-  6.816e-024  6.236e-024   -23.166   -23.205    -0.039     (0)  
-   H[14C][18O]2O-  6.816e-024  6.236e-024   -23.166   -23.205    -0.039     (0)  
-   [14C]O2[18O]-2  6.086e-024  4.264e-024   -23.216   -23.370    -0.155     (0)  
-[18O](-2)    1.109e-001
-   H2[18O]        1.108e-001  1.991e-003    -0.955    -2.701    -1.746     (0)  
-   HCO2[18O]-     9.384e-006  8.585e-006    -5.028    -5.066    -0.039     (0)  
-   HC[18O]O2-     9.384e-006  8.585e-006    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-     9.384e-006  8.585e-006    -5.028    -5.066    -0.039     (0)  
-   CO[18O]        4.141e-006  4.148e-006    -5.383    -5.382     0.001     (0)  
-   CaHCO2[18O]+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-[18O](0)     0.000e+000
-   O[18O]         0.000e+000  0.000e+000   -69.878   -69.877     0.001     (0)  
-   [18O]2         0.000e+000  0.000e+000   -72.879   -72.878     0.001     (0)  
-
-------------------------------Saturation indices-------------------------------
-
-	Phase               SI   log IAP   log K(298 K,   1 atm)
-
-	[13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
-	[13C]H4(g)      -14.91    -17.77   -2.86  [13C]H4
-	[13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
-	[13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
-	[14C][18O]2(g)  -22.34    -23.85   -1.50  [14C][18O]2
-	[14C]H4(g)      -28.40    -31.26   -2.86  [14C]H4
-	[14C]O2(g)      -16.98    -18.45   -1.47  [14C]O2
-	[14C]O[18O](g)  -19.36    -21.15   -1.79  [14C]O[18O]
-	[18O]2(g)       -70.59    -72.88   -2.29  [18O]2
-	C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
-	Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
-	Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
-	Ca[13C]O3(s)     -1.96      6.24    8.20  Ca[13C]O3
-	Ca[13C]O[18O]2(s)  -6.86      0.84    7.69  Ca[13C]O[18O]2
-	Ca[14C][18O]3(s) -23.51    -15.35    8.15  Ca[14C][18O]3
-	Ca[14C]O2[18O](s) -17.66     -9.95    7.70  Ca[14C]O2[18O]
-	Ca[14C]O3(s)    -15.44     -7.25    8.19  Ca[14C]O3
-	Ca[14C]O[18O]2(s) -20.34    -12.65    7.69  Ca[14C]O[18O]2
-	CaC[18O]3(s)     -8.07      0.09    8.16  CaC[18O]3
-	CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
-	CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
-	Calcite          -0.01     -8.49   -8.48  CaCO3
-	CH4(g)          -12.96    -15.82   -2.86  CH4
-	CO2(g)           -1.53     -3.00   -1.47  CO2
-	CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-	H2(g)            -9.30    -12.45   -3.15  H2
-	H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
-	H2O(g)           -1.51     -0.00    1.51  H2O
-	O2(g)           -64.59    -67.48   -2.89  O2
-	O[18O](g)       -67.29    -70.18   -2.89  O[18O]
-
-
-------------------
-End of simulation.
-------------------
-
---------------------------------------
-Reading input data for simulation 105.
---------------------------------------
-
-	USE solution 1	
-	USE solid_solution 1	
-	USE reaction 1	
-	SAVE solution 1	        
-	END	
------------------------------------------
-Beginning of batch-reaction calculations.
------------------------------------------
-
-Reaction step 1.
-
-Using solution 1.	Solution after simulation 104.
-Using solid solution assemblage 1.	With [14C]
-Using reaction 1.	
-
-Reaction 1.	
-
-	 5.000e-004 moles of the following reaction have been added:
-
-	                 Relative
-	Reactant            moles
-
-	CaCO2[18O](s)        0.00608
-	CaCO[18O]2(s)        0.00001
-	CaC[18O]3(s)         0.00000
-	Ca[13C]O2[18O](s)      0.00007
-	Ca[13C]O3(s)         0.01101
-	Ca[13C]O[18O]2(s)      0.00000
-	Ca[13C][18O]3(s)      0.00000
-	Calcite              0.98283
-
-	                 Relative
-	Element             moles
-	C                    0.98893
-	Ca                   1.00000
-	O                    2.99384
-	[13C]                0.01108
-	[18O]                0.00618
-
-----------------------------------User print-----------------------------------
-
-Calcite added:   4.9000e-002 
-
---------------------------------Solid solutions--------------------------------
-
-
-Solid solution                Component        Moles  Delta moles   Mole fract
-
-Calcite                                    5.00e-004
-                                Calcite    4.91e-004    4.91e-004    9.83e-001
-                          CaCO2[18O](s)    3.03e-006    3.03e-006    6.05e-003
-                          CaCO[18O]2(s)    6.21e-009    6.21e-009    1.24e-005
-                           CaC[18O]3(s)    4.25e-012    4.25e-012    8.50e-009
-                           Ca[13C]O3(s)    5.51e-006    5.51e-006    1.10e-002
-                      Ca[13C]O2[18O](s)    3.39e-008    3.39e-008    6.78e-005
-                      Ca[13C]O[18O]2(s)    6.96e-011    6.96e-011    1.39e-007
-                       Ca[13C][18O]3(s)    4.76e-014    4.76e-014    9.52e-011
-                           Ca[14C]O3(s)    1.65e-019    1.65e-019    3.31e-016
-                      Ca[14C]O2[18O](s)    1.02e-021    1.02e-021    2.04e-018
-                      Ca[14C]O[18O]2(s)    2.09e-024    2.09e-024    4.18e-021
-                       Ca[14C][18O]3(s)    1.43e-027    4.31e-028    2.86e-024
-
---------------------------------Isotope Ratios---------------------------------
-
-            Isotope Ratio	       Ratio	    Input Units
-
-     R(18O)              	1.99521e-003	        -4.9826  permil    
-     R(13C)              	1.11646e-002	         -1.394  permil    
-     R(14C)              	3.34394e-016	       0.028438  pmc       
-     R(18O) H2O(l)       	1.99521e-003	        -4.9842  permil    
-     R(18O) OH-          	1.92124e-003	        -41.872  permil    
-     R(18O) H3O+         	2.04134e-003	         18.024  permil    
-     R(13C) CO2(aq)      	1.10847e-002	        -8.5406  permil    
-     R(14C) CO2(aq)      	3.29621e-016	       0.028032  pmc       
-     R(18O) CO2(aq)      	2.07917e-003	          36.89  permil    
-     R(18O) HCO3-        	1.99521e-003	        -4.9842  permil    
-     R(13C) HCO3-        	1.11811e-002	       0.084955  permil    
-     R(14C) HCO3-        	3.35381e-016	       0.028522  pmc       
-     R(18O) CO3-2        	1.99521e-003	        -4.9842  permil    
-     R(13C) CO3-2        	1.11651e-002	        -1.3503  permil    
-     R(14C) CO3-2        	3.34420e-016	        0.02844  pmc       
-     R(13C) CH4(aq)      	1.10847e-002	        -8.5406  permil    
-     R(14C) CH4(aq)      	3.29621e-016	       0.028032  pmc       
-     R(18O) Calcite      	2.05265e-003	         23.662  permil    
-     R(13C) Calcite      	1.12033e-002	         2.0658  permil    
-     R(14C) Calcite      	3.36711e-016	       0.028635  pmc       
-
---------------------------------Isotope Alphas---------------------------------
-
-                                                              1000ln(Alpha)
-                                                         ----------------------
-     Isotope Ratio                   Solution alpha      Solution        25.0 C
-
-Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
-Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
-Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1  -2.4425e-012             0
-Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
-Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1  -1.6507e-009             0
-Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
-Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
-Alpha 13C CH4(aq)/CO2(aq)                         1   1.3323e-011             0
-Alpha 14C CH4(aq)/CO2(aq)                         1   9.3259e-012             0
-Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
-Alpha 13C Calcite/CO2(aq)                    1.0107        10.641        10.641
-Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	C                5.840e-003  5.823e-003
-	Ca               2.451e-003  2.444e-003
-	[13C]            6.520e-005  6.501e-005
-	[14C]            1.953e-018  1.947e-018
-	[18O]            1.109e-001  1.106e-001
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   6.989      Charge balance
-                                       pe  =  -2.322      Adjusted to redox equilibrium
-                        Activity of water  =   0.998
-                           Ionic strength  =  7.138e-003
-                       Mass of water (kg)  =  9.971e-001
-                 Total alkalinity (eq/kg)  =  4.902e-003
-                       Total CO2 (mol/kg)  =  5.840e-003
-                      Temperature (deg C)  =  25.00
-                  Electrical balance (eq)  = -2.460e-015
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  22
-                                  Total H  = 1.110126e+002
-                                  Total O  = 5.540996e+001
-
-----------------------------Distribution of species----------------------------
-
-                                               Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
-
-   H3O+           1.111e-007  1.027e-007    -6.954    -6.989    -0.034     (0)  
-   OH-            1.063e-007  9.713e-008    -6.973    -7.013    -0.039     (0)  
-   H2O            5.556e+001  9.980e-001     1.745    -0.001     0.000     18.07
-C(-4)        1.155e-016
-   CH4            1.155e-016  1.157e-016   -15.938   -15.937     0.001     (0)  
-C(4)         5.840e-003
-   HCO3-          4.703e-003  4.303e-003    -2.328    -2.366    -0.039     (0)  
-   CO2            9.958e-004  9.974e-004    -3.002    -3.001     0.001     (0)  
-   CaHCO3+        9.932e-005  9.111e-005    -4.003    -4.040    -0.037     (0)  
-   HC[18O]O2-     9.384e-006  8.585e-006    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-     9.384e-006  8.585e-006    -5.028    -5.066    -0.039     (0)  
-   HCO2[18O]-     9.384e-006  8.585e-006    -5.028    -5.066    -0.039     (0)  
-   CaCO3          5.460e-006  5.469e-006    -5.263    -5.262     0.001     (0)  
-   CO[18O]        4.141e-006  4.148e-006    -5.383    -5.382     0.001     (0)  
-   CO3-2          2.801e-006  1.962e-006    -5.553    -5.707    -0.155     (0)  
-   CaHCO2[18O]+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaCO2[18O]     3.268e-008  3.274e-008    -7.486    -7.485     0.001     (0)  
-   HC[18O]O[18O]-  1.872e-008  1.713e-008    -7.728    -7.766    -0.039     (0)  
-   HCO[18O]2-     1.872e-008  1.713e-008    -7.728    -7.766    -0.039     (0)  
-   HC[18O]2O-     1.872e-008  1.713e-008    -7.728    -7.766    -0.039     (0)  
-   CO2[18O]-2     1.677e-008  1.175e-008    -7.776    -7.930    -0.155     (0)  
-Ca           2.451e-003
-   Ca+2           2.345e-003  1.659e-003    -2.630    -2.780    -0.150     (0)  
-   CaHCO3+        9.932e-005  9.111e-005    -4.003    -4.040    -0.037     (0)  
-   CaCO3          5.460e-006  5.469e-006    -5.263    -5.262     0.001     (0)  
-   CaH[13C]O3+    1.111e-006  1.019e-006    -5.954    -5.992    -0.037     (0)  
-   CaHCO2[18O]+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   Ca[13C]O3      6.097e-008  6.107e-008    -7.215    -7.214     0.001     (0)  
-   CaCO2[18O]     3.268e-008  3.274e-008    -7.486    -7.485     0.001     (0)  
-H(0)         6.582e-013
-   H2             3.291e-013  3.297e-013   -12.483   -12.482     0.001     (0)  
-O(0)         0.000e+000
-   O2             0.000e+000  0.000e+000   -67.419   -67.418     0.001     (0)  
-   O[18O]         0.000e+000  0.000e+000   -69.818   -69.817     0.001     (0)  
-[13C](-4)    1.280e-018
-   [13C]H4        1.280e-018  1.282e-018   -17.893   -17.892     0.001     (0)  
-[13C](4)     6.520e-005
-   H[13C]O3-      5.259e-005  4.811e-005    -4.279    -4.318    -0.039     (0)  
-   [13C]O2        1.104e-005  1.106e-005    -4.957    -4.956     0.001     (0)  
-   CaH[13C]O3+    1.111e-006  1.019e-006    -5.954    -5.992    -0.037     (0)  
-   H[13C][18O]O2-  1.049e-007  9.599e-008    -6.979    -7.018    -0.039     (0)  
-   H[13C]O[18O]O-  1.049e-007  9.599e-008    -6.979    -7.018    -0.039     (0)  
-   H[13C]O2[18O]-  1.049e-007  9.599e-008    -6.979    -7.018    -0.039     (0)  
-   Ca[13C]O3      6.097e-008  6.107e-008    -7.215    -7.214     0.001     (0)  
-   [13C]O[18O]    4.590e-008  4.598e-008    -7.338    -7.337     0.001     (0)  
-   [13C]O3-2      3.127e-008  2.191e-008    -7.505    -7.659    -0.155     (0)  
-   CaH[13C][18O]O2+  2.216e-009  2.033e-009    -8.654    -8.692    -0.037     (0)  
-   CaH[13C]O2[18O]+  2.216e-009  2.033e-009    -8.654    -8.692    -0.037     (0)  
-   CaH[13C]O[18O]O+  2.216e-009  2.033e-009    -8.654    -8.692    -0.037     (0)  
-   Ca[13C]O2[18O]  3.649e-010  3.655e-010    -9.438    -9.437     0.001     (0)  
-   H[13C][18O]O[18O]-  2.094e-010  1.915e-010    -9.679    -9.718    -0.039     (0)  
-   H[13C][18O]2O-  2.094e-010  1.915e-010    -9.679    -9.718    -0.039     (0)  
-   H[13C]O[18O]2-  2.094e-010  1.915e-010    -9.679    -9.718    -0.039     (0)  
-   [13C]O2[18O]-2  1.872e-010  1.311e-010    -9.728    -9.882    -0.155     (0)  
-[14C](-4)    3.806e-032
-   [14C]H4        3.806e-032  3.813e-032   -31.419   -31.419     0.001     (0)  
-[14C](4)     1.953e-018
-   H[14C]O3-      1.577e-018  1.443e-018   -17.802   -17.841    -0.039     (0)  
-   [14C]O2        3.282e-019  3.288e-019   -18.484   -18.483     0.001     (0)  
-   CaH[14C]O3+    3.331e-020  3.056e-020   -19.477   -19.515    -0.037     (0)  
-   H[14C][18O]O2-  3.147e-021  2.879e-021   -20.502   -20.541    -0.039     (0)  
-   H[14C]O[18O]O-  3.147e-021  2.879e-021   -20.502   -20.541    -0.039     (0)  
-   H[14C]O2[18O]-  3.147e-021  2.879e-021   -20.502   -20.541    -0.039     (0)  
-   Ca[14C]O3      1.826e-021  1.829e-021   -20.738   -20.738     0.001     (0)  
-   [14C]O[18O]    1.365e-021  1.367e-021   -20.865   -20.864     0.001     (0)  
-   [14C]O3-2      9.368e-022  6.562e-022   -21.028   -21.183    -0.155     (0)  
-   CaH[14C]O2[18O]+  6.646e-023  6.097e-023   -22.177   -22.215    -0.037     (0)  
-   CaH[14C][18O]O2+  6.646e-023  6.097e-023   -22.177   -22.215    -0.037     (0)  
-   CaH[14C]O[18O]O+  6.646e-023  6.097e-023   -22.177   -22.215    -0.037     (0)  
-   Ca[14C]O2[18O]  1.093e-023  1.095e-023   -22.961   -22.961     0.001     (0)  
-   H[14C]O[18O]2-  6.280e-024  5.745e-024   -23.202   -23.241    -0.039     (0)  
-   H[14C][18O]2O-  6.280e-024  5.745e-024   -23.202   -23.241    -0.039     (0)  
-   H[14C][18O]O[18O]-  6.280e-024  5.745e-024   -23.202   -23.241    -0.039     (0)  
-   [14C]O2[18O]-2  5.607e-024  3.928e-024   -23.251   -23.406    -0.155     (0)  
-[18O](-2)    1.109e-001
-   H2[18O]        1.108e-001  1.991e-003    -0.955    -2.701    -1.746     (0)  
-   HCO2[18O]-     9.384e-006  8.585e-006    -5.028    -5.066    -0.039     (0)  
-   HC[18O]O2-     9.384e-006  8.585e-006    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-     9.384e-006  8.585e-006    -5.028    -5.066    -0.039     (0)  
-   CO[18O]        4.141e-006  4.148e-006    -5.383    -5.382     0.001     (0)  
-   CaHCO2[18O]+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-[18O](0)     0.000e+000
-   O[18O]         0.000e+000  0.000e+000   -69.818   -69.817     0.001     (0)  
-   [18O]2         0.000e+000  0.000e+000   -72.819   -72.818     0.001     (0)  
-
-------------------------------Saturation indices-------------------------------
-
-	Phase               SI   log IAP   log K(298 K,   1 atm)
-
-	[13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
-	[13C]H4(g)      -15.03    -17.89   -2.86  [13C]H4
-	[13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
-	[13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
-	[14C][18O]2(g)  -22.38    -23.88   -1.50  [14C][18O]2
-	[14C]H4(g)      -28.56    -31.42   -2.86  [14C]H4
-	[14C]O2(g)      -17.01    -18.48   -1.47  [14C]O2
-	[14C]O[18O](g)  -19.40    -21.18   -1.79  [14C]O[18O]
-	[18O]2(g)       -70.53    -72.82   -2.29  [18O]2
-	C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
-	Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
-	Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
-	Ca[13C]O3(s)     -1.96      6.24    8.20  Ca[13C]O3
-	Ca[13C]O[18O]2(s)  -6.86      0.84    7.69  Ca[13C]O[18O]2
-	Ca[14C][18O]3(s) -23.54    -15.39    8.15  Ca[14C][18O]3
-	Ca[14C]O2[18O](s) -17.69     -9.99    7.70  Ca[14C]O2[18O]
-	Ca[14C]O3(s)    -15.48     -7.29    8.19  Ca[14C]O3
-	Ca[14C]O[18O]2(s) -20.38    -12.69    7.69  Ca[14C]O[18O]2
-	CaC[18O]3(s)     -8.07      0.09    8.16  CaC[18O]3
-	CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
-	CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
-	Calcite          -0.01     -8.49   -8.48  CaCO3
-	CH4(g)          -13.08    -15.94   -2.86  CH4
-	CO2(g)           -1.53     -3.00   -1.47  CO2
-	CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-	H2(g)            -9.33    -12.48   -3.15  H2
-	H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
-	H2O(g)           -1.51     -0.00    1.51  H2O
-	O2(g)           -64.53    -67.42   -2.89  O2
-	O[18O](g)       -67.23    -70.12   -2.89  O[18O]
-
-
-------------------
-End of simulation.
-------------------
-
---------------------------------------
-Reading input data for simulation 106.
---------------------------------------
-
-	USE solution 1	
-	USE solid_solution 1	
-	USE reaction 1	
-	SAVE solution 1	        
-	END	
------------------------------------------
-Beginning of batch-reaction calculations.
------------------------------------------
-
-Reaction step 1.
-
-Using solution 1.	Solution after simulation 105.
-Using solid solution assemblage 1.	With [14C]
-Using reaction 1.	
-
-Reaction 1.	
-
-	 5.000e-004 moles of the following reaction have been added:
-
-	                 Relative
-	Reactant            moles
-
-	CaCO2[18O](s)        0.00608
-	CaCO[18O]2(s)        0.00001
-	CaC[18O]3(s)         0.00000
-	Ca[13C]O2[18O](s)      0.00007
-	Ca[13C]O3(s)         0.01101
-	Ca[13C]O[18O]2(s)      0.00000
-	Ca[13C][18O]3(s)      0.00000
-	Calcite              0.98283
-
-	                 Relative
-	Element             moles
-	C                    0.98893
-	Ca                   1.00000
-	O                    2.99384
-	[13C]                0.01108
-	[18O]                0.00618
-
-----------------------------------User print-----------------------------------
-
-Calcite added:   4.9500e-002 
-
---------------------------------Solid solutions--------------------------------
-
-
-Solid solution                Component        Moles  Delta moles   Mole fract
-
-Calcite                                    5.00e-004
-                                Calcite    4.91e-004    4.91e-004    9.83e-001
-                          CaCO2[18O](s)    3.03e-006    3.03e-006    6.05e-003
-                          CaCO[18O]2(s)    6.21e-009    6.21e-009    1.24e-005
-                           CaC[18O]3(s)    4.25e-012    4.25e-012    8.50e-009
-                           Ca[13C]O3(s)    5.51e-006    5.51e-006    1.10e-002
-                      Ca[13C]O2[18O](s)    3.39e-008    3.39e-008    6.78e-005
-                      Ca[13C]O[18O]2(s)    6.96e-011    6.96e-011    1.39e-007
-                       Ca[13C][18O]3(s)    4.76e-014    4.76e-014    9.52e-011
-                           Ca[14C]O3(s)    1.52e-019    1.52e-019    3.05e-016
-                      Ca[14C]O2[18O](s)    9.39e-022    9.39e-022    1.88e-018
-                      Ca[14C]O[18O]2(s)    1.93e-024    1.93e-024    3.85e-021
-                       Ca[14C][18O]3(s)    1.32e-027    3.18e-028    2.64e-024
-
---------------------------------Isotope Ratios---------------------------------
-
-            Isotope Ratio	       Ratio	    Input Units
-
-     R(18O)              	1.99521e-003	        -4.9825  permil    
-     R(13C)              	1.11646e-002	        -1.3935  permil    
-     R(14C)              	3.08053e-016	       0.026197  pmc       
-     R(18O) H2O(l)       	1.99521e-003	         -4.984  permil    
-     R(18O) OH-          	1.92124e-003	        -41.872  permil    
-     R(18O) H3O+         	2.04134e-003	         18.024  permil    
-     R(13C) CO2(aq)      	1.10847e-002	        -8.5401  permil    
-     R(14C) CO2(aq)      	3.03656e-016	       0.025824  pmc       
-     R(18O) CO2(aq)      	2.07917e-003	          36.89  permil    
-     R(18O) HCO3-        	1.99521e-003	         -4.984  permil    
-     R(13C) HCO3-        	1.11812e-002	       0.085435  permil    
-     R(14C) HCO3-        	3.08963e-016	       0.026275  pmc       
-     R(18O) CO3-2        	1.99521e-003	         -4.984  permil    
-     R(13C) CO3-2        	1.11651e-002	        -1.3498  permil    
-     R(14C) CO3-2        	3.08077e-016	       0.026199  pmc       
-     R(13C) CH4(aq)      	1.10847e-002	        -8.5401  permil    
-     R(14C) CH4(aq)      	3.03656e-016	       0.025824  pmc       
-     R(18O) Calcite      	2.05265e-003	         23.663  permil    
-     R(13C) Calcite      	1.12033e-002	         2.0663  permil    
-     R(14C) Calcite      	3.10188e-016	       0.026379  pmc       
-
---------------------------------Isotope Alphas---------------------------------
-
-                                                              1000ln(Alpha)
-                                                         ----------------------
-     Isotope Ratio                   Solution alpha      Solution        25.0 C
-
-Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
-Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
-Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1   -4.774e-012             0
-Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
-Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1  -1.6537e-009             0
-Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
-Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
-Alpha 13C CH4(aq)/CO2(aq)                         1  -1.8208e-011             0
-Alpha 14C CH4(aq)/CO2(aq)                         1   -1.199e-011             0
-Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
-Alpha 13C Calcite/CO2(aq)                    1.0107        10.641        10.641
-Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	C                5.840e-003  5.823e-003
-	Ca               2.451e-003  2.444e-003
-	[13C]            6.520e-005  6.501e-005
-	[14C]            1.799e-018  1.794e-018
-	[18O]            1.109e-001  1.106e-001
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   6.989      Charge balance
-                                       pe  =  -2.339      Adjusted to redox equilibrium
-                        Activity of water  =   0.998
-                           Ionic strength  =  7.138e-003
-                       Mass of water (kg)  =  9.971e-001
-                 Total alkalinity (eq/kg)  =  4.902e-003
-                       Total CO2 (mol/kg)  =  5.840e-003
-                      Temperature (deg C)  =  25.00
-                  Electrical balance (eq)  = -2.460e-015
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  36
-                                  Total H  = 1.110126e+002
-                                  Total O  = 5.540996e+001
-
-----------------------------Distribution of species----------------------------
-
-                                               Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
-
-   H3O+           1.111e-007  1.027e-007    -6.954    -6.989    -0.034     (0)  
-   OH-            1.063e-007  9.713e-008    -6.973    -7.013    -0.039     (0)  
-   H2O            5.556e+001  9.980e-001     1.745    -0.001     0.000     18.07
-C(-4)        1.581e-016
-   CH4            1.581e-016  1.583e-016   -15.801   -15.800     0.001     (0)  
-C(4)         5.840e-003
-   HCO3-          4.703e-003  4.303e-003    -2.328    -2.366    -0.039     (0)  
-   CO2            9.958e-004  9.974e-004    -3.002    -3.001     0.001     (0)  
-   CaHCO3+        9.932e-005  9.111e-005    -4.003    -4.040    -0.037     (0)  
-   HCO[18O]O-     9.384e-006  8.585e-006    -5.028    -5.066    -0.039     (0)  
-   HCO2[18O]-     9.384e-006  8.585e-006    -5.028    -5.066    -0.039     (0)  
-   HC[18O]O2-     9.384e-006  8.585e-006    -5.028    -5.066    -0.039     (0)  
-   CaCO3          5.460e-006  5.469e-006    -5.263    -5.262     0.001     (0)  
-   CO[18O]        4.141e-006  4.148e-006    -5.383    -5.382     0.001     (0)  
-   CO3-2          2.801e-006  1.962e-006    -5.553    -5.707    -0.155     (0)  
-   CaHCO2[18O]+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaCO2[18O]     3.268e-008  3.274e-008    -7.486    -7.485     0.001     (0)  
-   HC[18O]O[18O]-  1.872e-008  1.713e-008    -7.728    -7.766    -0.039     (0)  
-   HCO[18O]2-     1.872e-008  1.713e-008    -7.728    -7.766    -0.039     (0)  
-   HC[18O]2O-     1.872e-008  1.713e-008    -7.728    -7.766    -0.039     (0)  
-   CO2[18O]-2     1.677e-008  1.175e-008    -7.776    -7.930    -0.155     (0)  
-Ca           2.451e-003
-   Ca+2           2.345e-003  1.659e-003    -2.630    -2.780    -0.150     (0)  
-   CaHCO3+        9.932e-005  9.111e-005    -4.003    -4.040    -0.037     (0)  
-   CaCO3          5.460e-006  5.469e-006    -5.263    -5.262     0.001     (0)  
-   CaH[13C]O3+    1.111e-006  1.019e-006    -5.954    -5.992    -0.037     (0)  
-   CaHCO2[18O]+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   Ca[13C]O3      6.097e-008  6.107e-008    -7.215    -7.214     0.001     (0)  
-   CaCO2[18O]     3.268e-008  3.274e-008    -7.486    -7.485     0.001     (0)  
-H(0)         7.120e-013
-   H2             3.560e-013  3.566e-013   -12.449   -12.448     0.001     (0)  
-O(0)         0.000e+000
-   O2             0.000e+000  0.000e+000   -67.487   -67.486     0.001     (0)  
-   O[18O]         0.000e+000  0.000e+000   -69.886   -69.885     0.001     (0)  
-[13C](-4)    1.752e-018
-   [13C]H4        1.752e-018  1.755e-018   -17.756   -17.756     0.001     (0)  
-[13C](4)     6.520e-005
-   H[13C]O3-      5.259e-005  4.811e-005    -4.279    -4.318    -0.039     (0)  
-   [13C]O2        1.104e-005  1.106e-005    -4.957    -4.956     0.001     (0)  
-   CaH[13C]O3+    1.111e-006  1.019e-006    -5.954    -5.992    -0.037     (0)  
-   H[13C]O[18O]O-  1.049e-007  9.599e-008    -6.979    -7.018    -0.039     (0)  
-   H[13C]O2[18O]-  1.049e-007  9.599e-008    -6.979    -7.018    -0.039     (0)  
-   H[13C][18O]O2-  1.049e-007  9.599e-008    -6.979    -7.018    -0.039     (0)  
-   Ca[13C]O3      6.097e-008  6.107e-008    -7.215    -7.214     0.001     (0)  
-   [13C]O[18O]    4.590e-008  4.598e-008    -7.338    -7.337     0.001     (0)  
-   [13C]O3-2      3.127e-008  2.191e-008    -7.505    -7.659    -0.155     (0)  
-   CaH[13C]O2[18O]+  2.216e-009  2.033e-009    -8.654    -8.692    -0.037     (0)  
-   CaH[13C]O[18O]O+  2.216e-009  2.033e-009    -8.654    -8.692    -0.037     (0)  
-   CaH[13C][18O]O2+  2.216e-009  2.033e-009    -8.654    -8.692    -0.037     (0)  
-   Ca[13C]O2[18O]  3.649e-010  3.655e-010    -9.438    -9.437     0.001     (0)  
-   H[13C][18O]O[18O]-  2.094e-010  1.915e-010    -9.679    -9.718    -0.039     (0)  
-   H[13C][18O]2O-  2.094e-010  1.915e-010    -9.679    -9.718    -0.039     (0)  
-   H[13C]O[18O]2-  2.094e-010  1.915e-010    -9.679    -9.718    -0.039     (0)  
-   [13C]O2[18O]-2  1.872e-010  1.311e-010    -9.728    -9.882    -0.155     (0)  
-[14C](-4)    4.799e-032
-   [14C]H4        4.799e-032  4.807e-032   -31.319   -31.318     0.001     (0)  
-[14C](4)     1.799e-018
-   H[14C]O3-      1.453e-018  1.329e-018   -17.838   -17.876    -0.039     (0)  
-   [14C]O2        3.024e-019  3.029e-019   -18.519   -18.519     0.001     (0)  
-   CaH[14C]O3+    3.069e-020  2.815e-020   -19.513   -19.551    -0.037     (0)  
-   H[14C][18O]O2-  2.899e-021  2.653e-021   -20.538   -20.576    -0.039     (0)  
-   H[14C]O[18O]O-  2.899e-021  2.653e-021   -20.538   -20.576    -0.039     (0)  
-   H[14C]O2[18O]-  2.899e-021  2.653e-021   -20.538   -20.576    -0.039     (0)  
-   Ca[14C]O3      1.682e-021  1.685e-021   -20.774   -20.773     0.001     (0)  
-   [14C]O[18O]    1.257e-021  1.259e-021   -20.901   -20.900     0.001     (0)  
-   [14C]O3-2      8.630e-022  6.045e-022   -21.064   -21.219    -0.155     (0)  
-   CaH[14C]O2[18O]+  6.123e-023  5.616e-023   -22.213   -22.251    -0.037     (0)  
-   CaH[14C][18O]O2+  6.123e-023  5.616e-023   -22.213   -22.251    -0.037     (0)  
-   CaH[14C]O[18O]O+  6.123e-023  5.616e-023   -22.213   -22.251    -0.037     (0)  
-   Ca[14C]O2[18O]  1.007e-023  1.009e-023   -22.997   -22.996     0.001     (0)  
-   H[14C][18O]2O-  5.785e-024  5.292e-024   -23.238   -23.276    -0.039     (0)  
-   H[14C][18O]O[18O]-  5.785e-024  5.292e-024   -23.238   -23.276    -0.039     (0)  
-   H[14C]O[18O]2-  5.785e-024  5.292e-024   -23.238   -23.276    -0.039     (0)  
-   [14C]O2[18O]-2  5.165e-024  3.619e-024   -23.287   -23.441    -0.155     (0)  
-[18O](-2)    1.109e-001
-   H2[18O]        1.108e-001  1.991e-003    -0.955    -2.701    -1.746     (0)  
-   HCO2[18O]-     9.384e-006  8.585e-006    -5.028    -5.066    -0.039     (0)  
-   HC[18O]O2-     9.384e-006  8.585e-006    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-     9.384e-006  8.585e-006    -5.028    -5.066    -0.039     (0)  
-   CO[18O]        4.141e-006  4.148e-006    -5.383    -5.382     0.001     (0)  
-   CaHCO2[18O]+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-[18O](0)     0.000e+000
-   O[18O]         0.000e+000  0.000e+000   -69.886   -69.885     0.001     (0)  
-   [18O]2         0.000e+000  0.000e+000   -72.887   -72.886     0.001     (0)  
-
-------------------------------Saturation indices-------------------------------
-
-	Phase               SI   log IAP   log K(298 K,   1 atm)
-
-	[13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
-	[13C]H4(g)      -14.90    -17.76   -2.86  [13C]H4
-	[13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
-	[13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
-	[14C][18O]2(g)  -22.42    -23.92   -1.50  [14C][18O]2
-	[14C]H4(g)      -28.46    -31.32   -2.86  [14C]H4
-	[14C]O2(g)      -17.05    -18.52   -1.47  [14C]O2
-	[14C]O[18O](g)  -19.43    -21.22   -1.79  [14C]O[18O]
-	[18O]2(g)       -70.60    -72.89   -2.29  [18O]2
-	C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
-	Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
-	Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
-	Ca[13C]O3(s)     -1.96      6.24    8.20  Ca[13C]O3
-	Ca[13C]O[18O]2(s)  -6.86      0.84    7.69  Ca[13C]O[18O]2
-	Ca[14C][18O]3(s) -23.58    -15.42    8.15  Ca[14C][18O]3
-	Ca[14C]O2[18O](s) -17.73    -10.02    7.70  Ca[14C]O2[18O]
-	Ca[14C]O3(s)    -15.52     -7.32    8.19  Ca[14C]O3
-	Ca[14C]O[18O]2(s) -20.41    -12.72    7.69  Ca[14C]O[18O]2
-	CaC[18O]3(s)     -8.07      0.09    8.16  CaC[18O]3
-	CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
-	CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
-	Calcite          -0.01     -8.49   -8.48  CaCO3
-	CH4(g)          -12.94    -15.80   -2.86  CH4
-	CO2(g)           -1.53     -3.00   -1.47  CO2
-	CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-	H2(g)            -9.30    -12.45   -3.15  H2
-	H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
-	H2O(g)           -1.51     -0.00    1.51  H2O
-	O2(g)           -64.59    -67.49   -2.89  O2
-	O[18O](g)       -67.29    -70.19   -2.89  O[18O]
-
-
-------------------
-End of simulation.
-------------------
-
---------------------------------------
-Reading input data for simulation 107.
---------------------------------------
-
-	USE solution 1	
-	USE solid_solution 1	
-	USE reaction 1	
-	SAVE solution 1	        
-	END	
------------------------------------------
-Beginning of batch-reaction calculations.
------------------------------------------
-
-Reaction step 1.
-
-Using solution 1.	Solution after simulation 106.
-Using solid solution assemblage 1.	With [14C]
-Using reaction 1.	
-
-Reaction 1.	
-
-	 5.000e-004 moles of the following reaction have been added:
-
-	                 Relative
-	Reactant            moles
-
-	CaCO2[18O](s)        0.00608
-	CaCO[18O]2(s)        0.00001
-	CaC[18O]3(s)         0.00000
-	Ca[13C]O2[18O](s)      0.00007
-	Ca[13C]O3(s)         0.01101
-	Ca[13C]O[18O]2(s)      0.00000
-	Ca[13C][18O]3(s)      0.00000
-	Calcite              0.98283
-
-	                 Relative
-	Element             moles
-	C                    0.98893
-	Ca                   1.00000
-	O                    2.99384
-	[13C]                0.01108
-	[18O]                0.00618
-
-----------------------------------User print-----------------------------------
-
-Calcite added:   5.0000e-002 
-
---------------------------------Solid solutions--------------------------------
-
-
-Solid solution                Component        Moles  Delta moles   Mole fract
-
-Calcite                                    5.00e-004
-                                Calcite    4.91e-004    4.91e-004    9.83e-001
-                          CaCO2[18O](s)    3.03e-006    3.03e-006    6.05e-003
-                          CaCO[18O]2(s)    6.21e-009    6.21e-009    1.24e-005
-                           CaC[18O]3(s)    4.25e-012    4.25e-012    8.50e-009
-                           Ca[13C]O3(s)    5.51e-006    5.51e-006    1.10e-002
-                      Ca[13C]O2[18O](s)    3.39e-008    3.39e-008    6.78e-005
-                      Ca[13C]O[18O]2(s)    6.96e-011    6.96e-011    1.39e-007
-                       Ca[13C][18O]3(s)    4.76e-014    4.76e-014    9.52e-011
-                           Ca[14C]O3(s)    1.40e-019    1.40e-019    2.81e-016
-                      Ca[14C]O2[18O](s)    8.65e-022    8.65e-022    1.73e-018
-                      Ca[14C]O[18O]2(s)    1.78e-024    1.77e-024    3.55e-021
-                       Ca[14C][18O]3(s)    1.21e-027    2.14e-028    2.43e-024
-
---------------------------------Isotope Ratios---------------------------------
-
-            Isotope Ratio	       Ratio	    Input Units
-
-     R(18O)              	1.99521e-003	        -4.9824  permil    
-     R(13C)              	1.11646e-002	        -1.3931  permil    
-     R(14C)              	2.83787e-016	       0.024134  pmc       
-     R(18O) H2O(l)       	1.99521e-003	        -4.9839  permil    
-     R(18O) OH-          	1.92124e-003	        -41.871  permil    
-     R(18O) H3O+         	2.04134e-003	         18.024  permil    
-     R(13C) CO2(aq)      	1.10847e-002	        -8.5397  permil    
-     R(14C) CO2(aq)      	2.79736e-016	       0.023789  pmc       
-     R(18O) CO2(aq)      	2.07917e-003	          36.89  permil    
-     R(18O) HCO3-        	1.99521e-003	        -4.9839  permil    
-     R(13C) HCO3-        	1.11812e-002	       0.085877  permil    
-     R(14C) HCO3-        	2.84625e-016	       0.024205  pmc       
-     R(18O) CO3-2        	1.99521e-003	        -4.9839  permil    
-     R(13C) CO3-2        	1.11651e-002	        -1.3493  permil    
-     R(14C) CO3-2        	2.83809e-016	       0.024136  pmc       
-     R(13C) CH4(aq)      	1.10847e-002	        -8.5397  permil    
-     R(14C) CH4(aq)      	2.79736e-016	       0.023789  pmc       
-     R(18O) Calcite      	2.05265e-003	         23.663  permil    
-     R(13C) Calcite      	1.12033e-002	         2.0667  permil    
-     R(14C) Calcite      	2.85754e-016	       0.024301  pmc       
-
---------------------------------Isotope Alphas---------------------------------
-
-                                                              1000ln(Alpha)
-                                                         ----------------------
-     Isotope Ratio                   Solution alpha      Solution        25.0 C
-
-Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
-Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
-Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1  -2.5535e-012             0
-Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
-Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1  -1.6206e-009             0
-Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
-Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
-Alpha 13C CH4(aq)/CO2(aq)                         1   1.0214e-011             0
-Alpha 14C CH4(aq)/CO2(aq)                         1   6.4393e-012             0
-Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
-Alpha 13C Calcite/CO2(aq)                    1.0107        10.641        10.641
-Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	C                5.840e-003  5.823e-003
-	Ca               2.451e-003  2.444e-003
-	[13C]            6.520e-005  6.501e-005
-	[14C]            1.657e-018  1.652e-018
-	[18O]            1.109e-001  1.106e-001
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   6.989      Charge balance
-                                       pe  =  -2.352      Adjusted to redox equilibrium
-                        Activity of water  =   0.998
-                           Ionic strength  =  7.138e-003
-                       Mass of water (kg)  =  9.971e-001
-                 Total alkalinity (eq/kg)  =  4.902e-003
-                       Total CO2 (mol/kg)  =  5.840e-003
-                      Temperature (deg C)  =  25.00
-                  Electrical balance (eq)  = -2.471e-015
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  26
-                                  Total H  = 1.110126e+002
-                                  Total O  = 5.540996e+001
-
-----------------------------Distribution of species----------------------------
-
-                                               Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
-
-   H3O+           1.111e-007  1.027e-007    -6.954    -6.989    -0.034     (0)  
-   OH-            1.063e-007  9.713e-008    -6.973    -7.013    -0.039     (0)  
-   H2O            5.556e+001  9.980e-001     1.745    -0.001     0.000     18.07
-C(-4)        2.003e-016
-   CH4            2.003e-016  2.006e-016   -15.698   -15.698     0.001     (0)  
-C(4)         5.840e-003
-   HCO3-          4.703e-003  4.303e-003    -2.328    -2.366    -0.039     (0)  
-   CO2            9.958e-004  9.974e-004    -3.002    -3.001     0.001     (0)  
-   CaHCO3+        9.932e-005  9.111e-005    -4.003    -4.040    -0.037     (0)  
-   HCO2[18O]-     9.384e-006  8.585e-006    -5.028    -5.066    -0.039     (0)  
-   HC[18O]O2-     9.384e-006  8.585e-006    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-     9.384e-006  8.585e-006    -5.028    -5.066    -0.039     (0)  
-   CaCO3          5.460e-006  5.469e-006    -5.263    -5.262     0.001     (0)  
-   CO[18O]        4.141e-006  4.148e-006    -5.383    -5.382     0.001     (0)  
-   CO3-2          2.801e-006  1.962e-006    -5.553    -5.707    -0.155     (0)  
-   CaHCO2[18O]+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaCO2[18O]     3.268e-008  3.274e-008    -7.486    -7.485     0.001     (0)  
-   HC[18O]O[18O]-  1.872e-008  1.713e-008    -7.728    -7.766    -0.039     (0)  
-   HCO[18O]2-     1.872e-008  1.713e-008    -7.728    -7.766    -0.039     (0)  
-   HC[18O]2O-     1.872e-008  1.713e-008    -7.728    -7.766    -0.039     (0)  
-   CO2[18O]-2     1.677e-008  1.175e-008    -7.776    -7.930    -0.155     (0)  
-Ca           2.451e-003
-   Ca+2           2.345e-003  1.659e-003    -2.630    -2.780    -0.150     (0)  
-   CaHCO3+        9.932e-005  9.111e-005    -4.003    -4.040    -0.037     (0)  
-   CaCO3          5.460e-006  5.469e-006    -5.263    -5.262     0.001     (0)  
-   CaH[13C]O3+    1.111e-006  1.019e-006    -5.954    -5.992    -0.037     (0)  
-   CaHCO2[18O]+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   Ca[13C]O3      6.097e-008  6.107e-008    -7.215    -7.214     0.001     (0)  
-   CaCO2[18O]     3.268e-008  3.274e-008    -7.486    -7.485     0.001     (0)  
-H(0)         7.554e-013
-   H2             3.777e-013  3.783e-013   -12.423   -12.422     0.001     (0)  
-O(0)         0.000e+000
-   O2             0.000e+000  0.000e+000   -67.538   -67.537     0.001     (0)  
-   O[18O]         0.000e+000  0.000e+000   -69.937   -69.936     0.001     (0)  
-[13C](-4)    2.220e-018
-   [13C]H4        2.220e-018  2.224e-018   -17.654   -17.653     0.001     (0)  
-[13C](4)     6.520e-005
-   H[13C]O3-      5.259e-005  4.811e-005    -4.279    -4.318    -0.039     (0)  
-   [13C]O2        1.104e-005  1.106e-005    -4.957    -4.956     0.001     (0)  
-   CaH[13C]O3+    1.111e-006  1.019e-006    -5.954    -5.992    -0.037     (0)  
-   H[13C]O2[18O]-  1.049e-007  9.599e-008    -6.979    -7.018    -0.039     (0)  
-   H[13C][18O]O2-  1.049e-007  9.599e-008    -6.979    -7.018    -0.039     (0)  
-   H[13C]O[18O]O-  1.049e-007  9.599e-008    -6.979    -7.018    -0.039     (0)  
-   Ca[13C]O3      6.097e-008  6.107e-008    -7.215    -7.214     0.001     (0)  
-   [13C]O[18O]    4.590e-008  4.598e-008    -7.338    -7.337     0.001     (0)  
-   [13C]O3-2      3.127e-008  2.191e-008    -7.505    -7.659    -0.155     (0)  
-   CaH[13C]O[18O]O+  2.216e-009  2.033e-009    -8.654    -8.692    -0.037     (0)  
-   CaH[13C][18O]O2+  2.216e-009  2.033e-009    -8.654    -8.692    -0.037     (0)  
-   CaH[13C]O2[18O]+  2.216e-009  2.033e-009    -8.654    -8.692    -0.037     (0)  
-   Ca[13C]O2[18O]  3.649e-010  3.655e-010    -9.438    -9.437     0.001     (0)  
-   H[13C][18O]O[18O]-  2.094e-010  1.915e-010    -9.679    -9.718    -0.039     (0)  
-   H[13C][18O]2O-  2.094e-010  1.915e-010    -9.679    -9.718    -0.039     (0)  
-   H[13C]O[18O]2-  2.094e-010  1.915e-010    -9.679    -9.718    -0.039     (0)  
-   [13C]O2[18O]-2  1.872e-010  1.311e-010    -9.728    -9.882    -0.155     (0)  
-[14C](-4)    5.603e-032
-   [14C]H4        5.603e-032  5.612e-032   -31.252   -31.251     0.001     (0)  
-[14C](4)     1.657e-018
-   H[14C]O3-      1.339e-018  1.225e-018   -17.873   -17.912    -0.039     (0)  
-   [14C]O2        2.786e-019  2.790e-019   -18.555   -18.554     0.001     (0)  
-   CaH[14C]O3+    2.827e-020  2.593e-020   -19.549   -19.586    -0.037     (0)  
-   H[14C][18O]O2-  2.671e-021  2.444e-021   -20.573   -20.612    -0.039     (0)  
-   H[14C]O[18O]O-  2.671e-021  2.444e-021   -20.573   -20.612    -0.039     (0)  
-   H[14C]O2[18O]-  2.671e-021  2.444e-021   -20.573   -20.612    -0.039     (0)  
-   Ca[14C]O3      1.550e-021  1.552e-021   -20.810   -20.809     0.001     (0)  
-   [14C]O[18O]    1.158e-021  1.160e-021   -20.936   -20.935     0.001     (0)  
-   [14C]O3-2      7.950e-022  5.569e-022   -21.100   -21.254    -0.155     (0)  
-   CaH[14C]O2[18O]+  5.640e-023  5.174e-023   -22.249   -22.286    -0.037     (0)  
-   CaH[14C][18O]O2+  5.640e-023  5.174e-023   -22.249   -22.286    -0.037     (0)  
-   CaH[14C]O[18O]O+  5.640e-023  5.174e-023   -22.249   -22.286    -0.037     (0)  
-   Ca[14C]O2[18O]  9.276e-024  9.291e-024   -23.033   -23.032     0.001     (0)  
-   H[14C][18O]O[18O]-  5.329e-024  4.876e-024   -23.273   -23.312    -0.039     (0)  
-   H[14C]O[18O]2-  5.329e-024  4.876e-024   -23.273   -23.312    -0.039     (0)  
-   H[14C][18O]2O-  5.329e-024  4.876e-024   -23.273   -23.312    -0.039     (0)  
-   [14C]O2[18O]-2  4.758e-024  3.334e-024   -23.323   -23.477    -0.155     (0)  
-[18O](-2)    1.109e-001
-   H2[18O]        1.108e-001  1.991e-003    -0.955    -2.701    -1.746     (0)  
-   HCO2[18O]-     9.384e-006  8.585e-006    -5.028    -5.066    -0.039     (0)  
-   HC[18O]O2-     9.384e-006  8.585e-006    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-     9.384e-006  8.585e-006    -5.028    -5.066    -0.039     (0)  
-   CO[18O]        4.141e-006  4.148e-006    -5.383    -5.382     0.001     (0)  
-   CaHCO2[18O]+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-[18O](0)     0.000e+000
-   O[18O]         0.000e+000  0.000e+000   -69.937   -69.936     0.001     (0)  
-   [18O]2         0.000e+000  0.000e+000   -72.938   -72.938     0.001     (0)  
-
-------------------------------Saturation indices-------------------------------
-
-	Phase               SI   log IAP   log K(298 K,   1 atm)
-
-	[13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
-	[13C]H4(g)      -14.79    -17.65   -2.86  [13C]H4
-	[13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
-	[13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
-	[14C][18O]2(g)  -22.45    -23.95   -1.50  [14C][18O]2
-	[14C]H4(g)      -28.39    -31.25   -2.86  [14C]H4
-	[14C]O2(g)      -17.09    -18.55   -1.47  [14C]O2
-	[14C]O[18O](g)  -19.47    -21.25   -1.79  [14C]O[18O]
-	[18O]2(g)       -70.65    -72.94   -2.29  [18O]2
-	C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
-	Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
-	Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
-	Ca[13C]O3(s)     -1.96      6.24    8.20  Ca[13C]O3
-	Ca[13C]O[18O]2(s)  -6.86      0.84    7.69  Ca[13C]O[18O]2
-	Ca[14C][18O]3(s) -23.61    -15.46    8.15  Ca[14C][18O]3
-	Ca[14C]O2[18O](s) -17.76    -10.06    7.70  Ca[14C]O2[18O]
-	Ca[14C]O3(s)    -15.55     -7.36    8.19  Ca[14C]O3
-	Ca[14C]O[18O]2(s) -20.45    -12.76    7.69  Ca[14C]O[18O]2
-	CaC[18O]3(s)     -8.07      0.09    8.16  CaC[18O]3
-	CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
-	CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
-	Calcite          -0.01     -8.49   -8.48  CaCO3
-	CH4(g)          -12.84    -15.70   -2.86  CH4
-	CO2(g)           -1.53     -3.00   -1.47  CO2
-	CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-	H2(g)            -9.27    -12.42   -3.15  H2
-	H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
-	H2O(g)           -1.51     -0.00    1.51  H2O
-	O2(g)           -64.65    -67.54   -2.89  O2
-	O[18O](g)       -67.35    -70.24   -2.89  O[18O]
-
-
-------------------
-End of simulation.
-------------------
-
---------------------------------------
-Reading input data for simulation 108.
---------------------------------------
-
-	END
-------------------
-End of simulation.
-------------------
-
---------------------------------------
-Reading input data for simulation 109.
---------------------------------------
-
-	USER_GRAPH 1 Oxygen-18
-	        -headings Closed--Dissolved Closed--Calcite
-	   -start
-	10 PUT(GET(1) + 1, 1)   
-	20 PLOT_XY RXN*GET(1),ISO("R(18O)"), color=Blue, line_w=0, symbol=Circle
-	30 PLOT_XY RXN*GET(1),ISO("R(18O)_Calcite"), color=Black, line_w=0, symbol=Circle
-	   -end
-	END
-------------------
-End of simulation.
-------------------
-
---------------------------------------
-Reading input data for simulation 110.
---------------------------------------
-
-	USER_GRAPH 2 Carbon-13
-	        -headings Closed--Dissolved Closed--Calcite
-	   -start
-	10 PLOT_XY RXN*GET(1),ISO("R(13C)"), color=Blue, line_w=2, symbol=None
-	20 PLOT_XY RXN*GET(1),ISO("R(13C)_Calcite"), color=Black, line_w=2, symbol=None 
-	   -end
-	END
-------------------
-End of simulation.
-------------------
-
---------------------------------------
-Reading input data for simulation 111.
---------------------------------------
-
-	USER_GRAPH 3 Carbon-14
-	        -headings Closed--Dissolved Closed--Calcite
-	   -start
-	10 PLOT_XY RXN*GET(1),ISO("R(14C)"), color=Blue, line_w=2, symbol=None
-	20 PLOT_XY RXN*GET(1),ISO("R(14C)_Calcite"), color=Black, line_w=2, symbol=None 
-	   -end
-	END
-------------------
-End of simulation.
-------------------
-
---------------------------------------
-Reading input data for simulation 112.
---------------------------------------
-
-	USER_PRINT
-	10 PRINT "Calcite added: ", GET(1), GET(1)*0.0005, RXN
-	SOLUTION 1
-		pH	5  	charge
-		pe      10
-		C	2	CO2(g)  -1.0	
-		[13C]	-25	# permil
-		[14C]	100	# pmc
-		[18O]	-5	# permil
-	END	
--------------------------------------------
-Beginning of initial solution calculations.
--------------------------------------------
-
-Initial solution 1.	
-
-----------------------------------User print-----------------------------------
-
-Calcite added:             0            0            0 
-
------------------------------------Isotopes------------------------------------
-
-   Isotope	    Molality	       Moles	       Ratio	       Units
-
-         C	3.40658e-003	3.40658e-003
-     [13C]	3.71341e-005	3.71341e-005	-2.50000e+001	      permil
-     [14C]	4.04942e-015	4.04942e-015	1.00000e+002	         pmc
-
-         O	5.54026e+001	5.54026e+001
-     [18O]	1.10538e-001	1.10538e-001	-5.00000e+000	      permil
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	C                3.444e-003  3.444e-003  Equilibrium with CO2(g)
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   4.410      Charge balance
-                                       pe  =  10.000    
-                        Activity of water  =   1.000
-                           Ionic strength  =  3.919e-005
-                       Mass of water (kg)  =  1.000e+000
-                 Total alkalinity (eq/kg)  =  1.366e-018
-                       Total CO2 (mol/kg)  =  3.444e-003
-                      Temperature (deg C)  =  25.00
-                  Electrical balance (eq)  = -1.366e-018
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =   7
-                                  Total H  = 1.110126e+002
-                                  Total O  = 5.540264e+001
-
-----------------------------Distribution of species----------------------------
-
-                                               Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
-
-   H3O+           3.919e-005  3.891e-005    -4.407    -4.410    -0.003     (0)  
-   OH-            2.592e-010  2.573e-010    -9.586    -9.590    -0.003     (0)  
-   H2O            5.551e+001  9.999e-001     1.744    -0.000     0.000     18.07
-C(-4)        0.000e+000
-   CH4            0.000e+000  0.000e+000   -93.357   -93.357     0.000     (0)  
-C(4)         3.444e-003
-   CO2            3.405e-003  3.405e-003    -2.468    -2.468     0.000     (0)  
-   HCO3-          3.919e-005  3.890e-005    -4.407    -4.410    -0.003     (0)  
-H(0)         2.144e-032
-   H2             1.072e-032  1.072e-032   -31.970   -31.970     0.000     (0)  
-O(0)         7.256e-029
-   O2             3.628e-029  3.628e-029   -28.440   -28.440     0.000     (0)  
-
-------------------------------Saturation indices-------------------------------
-
-	Phase               SI   log IAP   log K(298 K,   1 atm)
-
-	CH4(g)          -90.50    -93.36   -2.86  CH4
-	CO2(g)           -1.00     -2.47   -1.47  CO2
-	H2(g)           -28.82    -31.97   -3.15  H2
-	H2O(g)           -1.51     -0.00    1.51  H2O
-	O2(g)           -25.55    -28.44   -2.89  O2
-
-
-------------------
-End of simulation.
-------------------
-
---------------------------------------
-Reading input data for simulation 113.
---------------------------------------
-
-	INCREMENTAL_REACTIONS true
-	REACTION 1
-		Calcite               9.8283e-001 
-		Ca[13C]O3(s)          1.1011e-002 
-		CaCO2[18O](s)         6.0825e-003 
-		Ca[13C]O2[18O](s)     6.8147e-005 
-		CaCO[18O]2(s)         1.2548e-005 
-		Ca[13C]O[18O]2(s)     1.4058e-007 
-		CaC[18O]3(s)          8.6284e-009 
-		Ca[13C][18O]3(s)      9.6671e-011 
-		0.05 mole in 100 steps
-	RUN_CELLS
-		-cells 1
-	END	
---------------------------
-Beginning of run as cells.
---------------------------
-
------------------------------------------
-Beginning of batch-reaction calculations.
------------------------------------------
-
-Reaction step 1.
-
-Using solution 1.	
-Using solid solution assemblage 1.	With [14C]
-Using reaction 1.	
-
-Reaction 1.	
-
-	 5.000e-004 moles of the following reaction have been added:
-
-	                 Relative
-	Reactant            moles
-
-	CaCO2[18O](s)        0.00608
-	CaCO[18O]2(s)        0.00001
-	CaC[18O]3(s)         0.00000
-	Ca[13C]O2[18O](s)      0.00007
-	Ca[13C]O3(s)         0.01101
-	Ca[13C]O[18O]2(s)      0.00000
-	Ca[13C][18O]3(s)      0.00000
-	Calcite              0.98283
-
-	                 Relative
-	Element             moles
-	C                    0.98893
-	Ca                   1.00000
-	O                    2.99384
-	[13C]                0.01108
-	[18O]                0.00618
-
-----------------------------------User print-----------------------------------
-
-Calcite added:             1  5.0000e-004  5.0000e-004 
-
---------------------------------Solid solutions--------------------------------
-
-
-Solid solution                Component        Moles  Delta moles   Mole fract
-
-Calcite                                    0.00e+000
-                                Calcite    0.00e+000    0.00e+000    0.00e+000
-                          CaCO2[18O](s)    0.00e+000    0.00e+000    0.00e+000
-                          CaCO[18O]2(s)    0.00e+000    0.00e+000    0.00e+000
-                           CaC[18O]3(s)    0.00e+000    0.00e+000    0.00e+000
-                           Ca[13C]O3(s)    0.00e+000    0.00e+000    0.00e+000
-                      Ca[13C]O2[18O](s)    0.00e+000    0.00e+000    0.00e+000
-                      Ca[13C]O[18O]2(s)    0.00e+000    0.00e+000    0.00e+000
-                       Ca[13C][18O]3(s)    0.00e+000    0.00e+000    0.00e+000
-                           Ca[14C]O3(s)    0.00e+000    0.00e+000    0.00e+000
-                      Ca[14C]O2[18O](s)    0.00e+000    0.00e+000    0.00e+000
-                      Ca[14C]O[18O]2(s)    0.00e+000    0.00e+000    0.00e+000
-                       Ca[14C][18O]3(s)    0.00e+000    0.00e+000    0.00e+000
-
---------------------------------Isotope Ratios---------------------------------
-
-            Isotope Ratio	       Ratio	    Input Units
-
-     R(18O)              	1.99518e-003	        -4.9991  permil    
-     R(13C)              	1.09391e-002	        -21.569  permil    
-     R(14C)              	1.03804e-012	         88.277  pmc       
-     R(18O) H2O(l)       	1.99517e-003	        -5.0035  permil    
-     R(18O) OH-          	1.92120e-003	         -41.89  permil    
-     R(18O) H3O+         	2.04130e-003	         18.004  permil    
-     R(13C) CO2(aq)      	1.09149e-002	        -23.725  permil    
-     R(14C) CO2(aq)      	1.03345e-012	         87.887  pmc       
-     R(18O) CO2(aq)      	2.07913e-003	          36.87  permil    
-     R(18O) HCO3-        	1.99517e-003	        -5.0035  permil    
-     R(13C) HCO3-        	1.10099e-002	        -15.232  permil    
-     R(14C) HCO3-        	1.05151e-012	         89.423  pmc       
-     R(18O) CO3-2        	1.99517e-003	        -5.0035  permil    
-     R(13C) CO3-2        	1.09941e-002	        -16.645  permil    
-     R(14C) CO3-2        	1.04849e-012	         89.166  pmc       
-     R(13C) CH4(aq)      	1.09149e-002	        -23.725  permil    
-     R(14C) CH4(aq)      	1.03345e-012	         87.887  pmc       
-
---------------------------------Isotope Alphas---------------------------------
-
-                                                              1000ln(Alpha)
-                                                         ----------------------
-     Isotope Ratio                   Solution alpha      Solution        25.0 C
-
-Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
-Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
-Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1   3.1086e-012             0
-Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
-Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1   1.9633e-009             0
-Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
-Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
-Alpha 13C CH4(aq)/CO2(aq)                         1   3.1086e-012             0
-Alpha 14C CH4(aq)/CO2(aq)                         1   9.3259e-012             0
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	C                3.912e-003  3.901e-003
-	Ca               5.014e-004  5.000e-004
-	[13C]            4.280e-005  4.267e-005
-	[14C]            4.061e-015  4.049e-015
-	[18O]            1.109e-001  1.105e-001
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   5.863      Charge balance
-                                       pe  =   0.245      Adjusted to redox equilibrium
-                        Activity of water  =   0.998
-                           Ionic strength  =  1.495e-003
-                       Mass of water (kg)  =  9.971e-001
-                 Total alkalinity (eq/kg)  =  1.003e-003
-                       Total CO2 (mol/kg)  =  3.912e-003
-                      Temperature (deg C)  =  25.00
-                  Electrical balance (eq)  = -3.462e-016
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  19
-                                  Total H  = 1.110126e+002
-                                  Total O  = 5.540414e+001
-
-----------------------------Distribution of species----------------------------
-
-                                               Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
-
-   H3O+           1.426e-006  1.369e-006    -5.846    -5.863    -0.018     (0)  
-   OH-            7.606e-009  7.282e-009    -8.119    -8.138    -0.019     (0)  
-   H2O            5.556e+001  9.980e-001     1.745    -0.001     0.000     18.07
-C(-4)        9.958e-028
-   CH4            9.958e-028  9.961e-028   -27.002   -27.002     0.000     (0)  
-C(4)         3.912e-003
-   CO2            2.907e-003  2.908e-003    -2.537    -2.536     0.000     (0)  
-   HCO3-          9.821e-004  9.406e-004    -3.008    -3.027    -0.019     (0)  
-   CO[18O]        1.209e-005  1.209e-005    -4.918    -4.918     0.000     (0)  
-   CaHCO3+        5.241e-006  5.023e-006    -5.281    -5.299    -0.018     (0)  
-   HC[18O]O2-     1.959e-006  1.877e-006    -5.708    -5.727    -0.019     (0)  
-   HCO[18O]O-     1.959e-006  1.877e-006    -5.708    -5.727    -0.019     (0)  
-   HCO2[18O]-     1.959e-006  1.877e-006    -5.708    -5.727    -0.019     (0)  
-   CO3-2          3.822e-008  3.216e-008    -7.418    -7.493    -0.075     (0)  
-   CaCO3          2.260e-008  2.261e-008    -7.646    -7.646     0.000     (0)  
-   C[18O]2        1.257e-008  1.257e-008    -7.901    -7.901     0.000     (0)  
-   CaHCO2[18O]+   1.046e-008  1.002e-008    -7.981    -7.999    -0.018     (0)  
-   CaHC[18O]O2+   1.046e-008  1.002e-008    -7.981    -7.999    -0.018     (0)  
-   CaHCO[18O]O+   1.046e-008  1.002e-008    -7.981    -7.999    -0.018     (0)  
-Ca           5.014e-004
-   Ca+2           4.961e-004  4.184e-004    -3.304    -3.378    -0.074     (0)  
-   CaHCO3+        5.241e-006  5.023e-006    -5.281    -5.299    -0.018     (0)  
-   CaH[13C]O3+    5.770e-008  5.530e-008    -7.239    -7.257    -0.018     (0)  
-   CaCO3          2.260e-008  2.261e-008    -7.646    -7.646     0.000     (0)  
-   CaHCO2[18O]+   1.046e-008  1.002e-008    -7.981    -7.999    -0.018     (0)  
-   CaHC[18O]O2+   1.046e-008  1.002e-008    -7.981    -7.999    -0.018     (0)  
-   CaHCO[18O]O+   1.046e-008  1.002e-008    -7.981    -7.999    -0.018     (0)  
-H(0)         8.641e-016
-   H2             4.321e-016  4.322e-016   -15.364   -15.364     0.000     (0)  
-O(0)         0.000e+000
-   O2             0.000e+000  0.000e+000   -61.653   -61.653     0.000     (0)  
-   O[18O]         0.000e+000  0.000e+000   -64.052   -64.052     0.000     (0)  
-[13C](-4)    1.087e-029
-   [13C]H4        1.087e-029  1.087e-029   -28.964   -28.964     0.000     (0)  
-[13C](4)     4.280e-005
-   [13C]O2        3.173e-005  3.174e-005    -4.499    -4.498     0.000     (0)  
-   H[13C]O3-      1.081e-005  1.036e-005    -4.966    -4.985    -0.019     (0)  
-   [13C]O[18O]    1.319e-007  1.320e-007    -6.880    -6.879     0.000     (0)  
-   CaH[13C]O3+    5.770e-008  5.530e-008    -7.239    -7.257    -0.018     (0)  
-   H[13C]O[18O]O-  2.157e-008  2.066e-008    -7.666    -7.685    -0.019     (0)  
-   H[13C]O2[18O]-  2.157e-008  2.066e-008    -7.666    -7.685    -0.019     (0)  
-   H[13C][18O]O2-  2.157e-008  2.066e-008    -7.666    -7.685    -0.019     (0)  
-   [13C]O3-2      4.202e-010  3.535e-010    -9.377    -9.452    -0.075     (0)  
-   Ca[13C]O3      2.484e-010  2.485e-010    -9.605    -9.605     0.000     (0)  
-   [13C][18O]2    1.372e-010  1.372e-010    -9.863    -9.863     0.000     (0)  
-   CaH[13C]O2[18O]+  1.151e-010  1.103e-010    -9.939    -9.957    -0.018     (0)  
-   CaH[13C]O[18O]O+  1.151e-010  1.103e-010    -9.939    -9.957    -0.018     (0)  
-   CaH[13C][18O]O2+  1.151e-010  1.103e-010    -9.939    -9.957    -0.018     (0)  
-   H[13C][18O]2O-  4.304e-011  4.122e-011   -10.366   -10.385    -0.019     (0)  
-   H[13C][18O]O[18O]-  4.304e-011  4.122e-011   -10.366   -10.385    -0.019     (0)  
-   H[13C]O[18O]2-  4.304e-011  4.122e-011   -10.366   -10.385    -0.019     (0)  
-[14C](-4)    1.029e-039
-   [14C]H4        1.029e-039  1.029e-039   -38.988   -38.987     0.000     (0)  
-[14C](4)     4.061e-015
-   [14C]O2        3.004e-015  3.005e-015   -14.522   -14.522     0.000     (0)  
-   H[14C]O3-      1.033e-015  9.890e-016   -14.986   -15.005    -0.019     (0)  
-   [14C]O[18O]    1.249e-017  1.250e-017   -16.903   -16.903     0.000     (0)  
-   CaH[14C]O3+    5.511e-018  5.281e-018   -17.259   -17.277    -0.018     (0)  
-   H[14C][18O]O2-  2.060e-018  1.973e-018   -17.686   -17.705    -0.019     (0)  
-   H[14C]O[18O]O-  2.060e-018  1.973e-018   -17.686   -17.705    -0.019     (0)  
-   H[14C]O2[18O]-  2.060e-018  1.973e-018   -17.686   -17.705    -0.019     (0)  
-   [14C]O3-2      4.008e-020  3.372e-020   -19.397   -19.472    -0.075     (0)  
-   Ca[14C]O3      2.369e-020  2.370e-020   -19.625   -19.625     0.000     (0)  
-   [14C][18O]2    1.299e-020  1.299e-020   -19.887   -19.886     0.000     (0)  
-   CaH[14C]O2[18O]+  1.099e-020  1.054e-020   -19.959   -19.977    -0.018     (0)  
-   CaH[14C][18O]O2+  1.099e-020  1.054e-020   -19.959   -19.977    -0.018     (0)  
-   CaH[14C]O[18O]O+  1.099e-020  1.054e-020   -19.959   -19.977    -0.018     (0)  
-   H[14C]O[18O]2-  4.111e-021  3.937e-021   -20.386   -20.405    -0.019     (0)  
-   H[14C][18O]O[18O]-  4.111e-021  3.937e-021   -20.386   -20.405    -0.019     (0)  
-   H[14C][18O]2O-  4.111e-021  3.937e-021   -20.386   -20.405    -0.019     (0)  
-[18O](-2)    1.109e-001
-   H2[18O]        1.108e-001  1.991e-003    -0.955    -2.701    -1.746     (0)  
-   CO[18O]        1.209e-005  1.209e-005    -4.918    -4.918     0.000     (0)  
-   HCO[18O]O-     1.959e-006  1.877e-006    -5.708    -5.727    -0.019     (0)  
-   HCO2[18O]-     1.959e-006  1.877e-006    -5.708    -5.727    -0.019     (0)  
-   HC[18O]O2-     1.959e-006  1.877e-006    -5.708    -5.727    -0.019     (0)  
-   [13C]O[18O]    1.319e-007  1.320e-007    -6.880    -6.879     0.000     (0)  
-[18O](0)     0.000e+000
-   O[18O]         0.000e+000  0.000e+000   -64.052   -64.052     0.000     (0)  
-   [18O]2         0.000e+000  0.000e+000   -67.053   -67.053     0.000     (0)  
-
-------------------------------Saturation indices-------------------------------
-
-	Phase               SI   log IAP   log K(298 K,   1 atm)
-
-	[13C][18O]2(g)   -8.40     -9.90   -1.50  [13C][18O]2
-	[13C]H4(g)      -26.10    -28.96   -2.86  [13C]H4
-	[13C]O2(g)       -3.03     -4.50   -1.47  [13C]O2
-	[13C]O[18O](g)   -5.41     -7.20   -1.79  [13C]O[18O]
-	[14C][18O]2(g)  -18.42    -19.92   -1.50  [14C][18O]2
-	[14C]H4(g)      -36.13    -38.99   -2.86  [14C]H4
-	[14C]O2(g)      -13.05    -14.52   -1.47  [14C]O2
-	[14C]O[18O](g)  -15.44    -17.22   -1.79  [14C]O[18O]
-	[18O]2(g)       -64.76    -67.05   -2.29  [18O]2
-	C[18O]2(g)       -6.43     -7.94   -1.50  C[18O]2
-	Ca[13C][18O]3(s) -12.41     -4.25    8.16  Ca[13C][18O]3
-	Ca[13C]O2[18O](s)  -6.56      1.15    7.71  Ca[13C]O2[18O]
-	Ca[13C]O3(s)     -4.35      3.85    8.20  Ca[13C]O3
-	Ca[13C]O[18O]2(s)  -9.25     -1.55    7.69  Ca[13C]O[18O]2
-	Ca[14C][18O]3(s) -22.43    -14.28    8.15  Ca[14C][18O]3
-	Ca[14C]O2[18O](s) -16.58     -8.88    7.70  Ca[14C]O2[18O]
-	Ca[14C]O3(s)    -14.37     -6.18    8.19  Ca[14C]O3
-	Ca[14C]O[18O]2(s) -19.27    -11.58    7.69  Ca[14C]O[18O]2
-	CaC[18O]3(s)    -10.45     -2.29    8.16  CaC[18O]3
-	CaCO2[18O](s)    -4.60      3.11    7.71  CaCO2[18O]
-	CaCO[18O]2(s)    -7.29      0.41    7.70  CaCO[18O]2
-	Calcite          -2.39    -10.87   -8.48  CaCO3
-	CH4(g)          -24.14    -27.00   -2.86  CH4
-	CO2(g)           -1.07     -2.54   -1.47  CO2
-	CO[18O](g)       -3.45     -5.24   -1.79  CO[18O]
-	H2(g)           -12.21    -15.36   -3.15  H2
-	H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
-	H2O(g)           -1.51     -0.00    1.51  H2O
-	O2(g)           -58.76    -61.65   -2.89  O2
-	O[18O](g)       -61.46    -64.35   -2.89  O[18O]
-
-
-Reaction step 2.
-
-Using solution 1.	
-Using solid solution assemblage 1.	With [14C]
-Using reaction 1.	
-
-Reaction 1.	
-
-	 5.000e-004 moles of the following reaction have been added:
-
-	                 Relative
-	Reactant            moles
-
-	CaCO2[18O](s)        0.00608
-	CaCO[18O]2(s)        0.00001
-	CaC[18O]3(s)         0.00000
-	Ca[13C]O2[18O](s)      0.00007
-	Ca[13C]O3(s)         0.01101
-	Ca[13C]O[18O]2(s)      0.00000
-	Ca[13C][18O]3(s)      0.00000
-	Calcite              0.98283
-
-	                 Relative
-	Element             moles
-	C                    0.98893
-	Ca                   1.00000
-	O                    2.99384
-	[13C]                0.01108
-	[18O]                0.00618
-
-----------------------------------User print-----------------------------------
-
-Calcite added:             2  1.0000e-003  5.0000e-004 
-
---------------------------------Solid solutions--------------------------------
-
-
-Solid solution                Component        Moles  Delta moles   Mole fract
-
-Calcite                                    0.00e+000
-                                Calcite    0.00e+000    0.00e+000    0.00e+000
-                          CaCO2[18O](s)    0.00e+000    0.00e+000    0.00e+000
-                          CaCO[18O]2(s)    0.00e+000    0.00e+000    0.00e+000
-                           CaC[18O]3(s)    0.00e+000    0.00e+000    0.00e+000
-                           Ca[13C]O3(s)    0.00e+000    0.00e+000    0.00e+000
-                      Ca[13C]O2[18O](s)    0.00e+000    0.00e+000    0.00e+000
-                      Ca[13C]O[18O]2(s)    0.00e+000    0.00e+000    0.00e+000
-                       Ca[13C][18O]3(s)    0.00e+000    0.00e+000    0.00e+000
-                           Ca[14C]O3(s)    0.00e+000    0.00e+000    0.00e+000
-                      Ca[14C]O2[18O](s)    0.00e+000    0.00e+000    0.00e+000
-                      Ca[14C]O[18O]2(s)    0.00e+000    0.00e+000    0.00e+000
-                       Ca[14C][18O]3(s)    0.00e+000    0.00e+000    0.00e+000
-
---------------------------------Isotope Ratios---------------------------------
-
-            Isotope Ratio	       Ratio	    Input Units
-
-     R(18O)              	1.99518e-003	        -4.9982  permil    
-     R(13C)              	1.09688e-002	        -18.909  permil    
-     R(14C)              	9.21264e-013	         78.346  pmc       
-     R(18O) H2O(l)       	1.99517e-003	        -5.0019  permil    
-     R(18O) OH-          	1.92120e-003	        -41.889  permil    
-     R(18O) H3O+         	2.04131e-003	         18.006  permil    
-     R(18O) O2(aq)       	1.99517e-003	        -5.0019  permil    
-     R(13C) CO2(aq)      	1.09260e-002	        -22.736  permil    
-     R(14C) CO2(aq)      	9.14074e-013	         77.735  pmc       
-     R(18O) CO2(aq)      	2.07914e-003	         36.872  permil    
-     R(18O) HCO3-        	1.99517e-003	        -5.0019  permil    
-     R(13C) HCO3-        	1.10211e-002	        -14.234  permil    
-     R(14C) HCO3-        	9.30048e-013	         79.093  pmc       
-     R(18O) CO3-2        	1.99517e-003	        -5.0019  permil    
-     R(13C) CO3-2        	1.10052e-002	        -15.648  permil    
-     R(14C) CO3-2        	9.27381e-013	         78.866  pmc       
-
---------------------------------Isotope Alphas---------------------------------
-
-                                                              1000ln(Alpha)
-                                                         ----------------------
-     Isotope Ratio                   Solution alpha      Solution        25.0 C
-
-Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
-Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
-Alpha 18O O2(aq)/H2O(l)                           1  -2.2402e-009             0
-Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1  -4.4409e-013             0
-Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
-Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1  -2.0765e-009             0
-Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
-Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	C                4.408e-003  4.396e-003
-	Ca               1.003e-003  1.000e-003
-	[13C]            4.835e-005  4.821e-005
-	[14C]            4.061e-015  4.049e-015
-	[18O]            1.109e-001  1.105e-001
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   6.235      Charge balance
-                                       pe  =  11.683      Adjusted to redox equilibrium
-                        Activity of water  =   0.998
-                           Ionic strength  =  2.970e-003
-                       Mass of water (kg)  =  9.971e-001
-                 Total alkalinity (eq/kg)  =  2.006e-003
-                       Total CO2 (mol/kg)  =  4.408e-003
-                      Temperature (deg C)  =  25.00
-                  Electrical balance (eq)  = -3.408e-016
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  19
-                                  Total H  = 1.110126e+002
-                                  Total O  = 5.540564e+001
-
-----------------------------Distribution of species----------------------------
-
-                                               Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
-
-   H3O+           6.146e-007  5.816e-007    -6.211    -6.235    -0.024     (0)  
-   OH-            1.821e-008  1.714e-008    -7.740    -7.766    -0.026     (0)  
-   H2O            5.556e+001  9.980e-001     1.745    -0.001     0.000     18.07
-C(-4)        0.000e+000
-   CH4            0.000e+000  0.000e+000  -121.566  -121.565     0.000     (0)  
-C(4)         4.408e-003
-   CO2            2.414e-003  2.416e-003    -2.617    -2.617     0.000     (0)  
-   HCO3-          1.953e-003  1.840e-003    -2.709    -2.735    -0.026     (0)  
-   CaHCO3+        1.936e-005  1.827e-005    -4.713    -4.738    -0.025     (0)  
-   CO[18O]        1.004e-005  1.005e-005    -4.998    -4.998     0.000     (0)  
-   HCO[18O]O-     3.896e-006  3.670e-006    -5.409    -5.435    -0.026     (0)  
-   HCO2[18O]-     3.896e-006  3.670e-006    -5.409    -5.435    -0.026     (0)  
-   HC[18O]O2-     3.896e-006  3.670e-006    -5.409    -5.435    -0.026     (0)  
-   CaCO3          1.934e-007  1.935e-007    -6.714    -6.713     0.000     (0)  
-   CO3-2          1.880e-007  1.481e-007    -6.726    -6.830    -0.104     (0)  
-   CaHCO2[18O]+   3.863e-008  3.644e-008    -7.413    -7.438    -0.025     (0)  
-   CaHC[18O]O2+   3.863e-008  3.644e-008    -7.413    -7.438    -0.025     (0)  
-   CaHCO[18O]O+   3.863e-008  3.644e-008    -7.413    -7.438    -0.025     (0)  
-   C[18O]2        1.044e-008  1.044e-008    -7.981    -7.981     0.000     (0)  
-   HCO[18O]2-     7.773e-009  7.323e-009    -8.109    -8.135    -0.026     (0)  
-   HC[18O]O[18O]-  7.773e-009  7.323e-009    -8.109    -8.135    -0.026     (0)  
-   HC[18O]2O-     7.773e-009  7.323e-009    -8.109    -8.135    -0.026     (0)  
-Ca           1.003e-003
-   Ca+2           9.830e-004  7.781e-004    -3.007    -3.109    -0.102     (0)  
-   CaHCO3+        1.936e-005  1.827e-005    -4.713    -4.738    -0.025     (0)  
-   CaH[13C]O3+    2.134e-007  2.013e-007    -6.671    -6.696    -0.025     (0)  
-   CaCO3          1.934e-007  1.935e-007    -6.714    -6.713     0.000     (0)  
-   CaHCO2[18O]+   3.863e-008  3.644e-008    -7.413    -7.438    -0.025     (0)  
-   CaHC[18O]O2+   3.863e-008  3.644e-008    -7.413    -7.438    -0.025     (0)  
-   CaHCO[18O]O+   3.863e-008  3.644e-008    -7.413    -7.438    -0.025     (0)  
-   Ca[13C]O3      2.128e-009  2.130e-009    -8.672    -8.672     0.000     (0)  
-   CaCO2[18O]     1.158e-009  1.158e-009    -8.936    -8.936     0.000     (0)  
-H(0)         2.068e-039
-   H2             1.034e-039  1.035e-039   -38.985   -38.985     0.000     (0)  
-O(0)         7.779e-015
-   O2             3.874e-015  3.877e-015   -14.412   -14.412     0.000     (0)  
-   O[18O]         1.546e-017  1.547e-017   -16.811   -16.811     0.000     (0)  
-[13C](-4)    0.000e+000
-   [13C]H4        0.000e+000  0.000e+000  -123.527  -123.527     0.000     (0)  
-[13C](4)     4.835e-005
-   [13C]O2        2.638e-005  2.639e-005    -4.579    -4.578     0.000     (0)  
-   H[13C]O3-      2.152e-005  2.027e-005    -4.667    -4.693    -0.026     (0)  
-   CaH[13C]O3+    2.134e-007  2.013e-007    -6.671    -6.696    -0.025     (0)  
-   [13C]O[18O]    1.097e-007  1.098e-007    -6.960    -6.960     0.000     (0)  
-   H[13C]O2[18O]-  4.294e-008  4.045e-008    -7.367    -7.393    -0.026     (0)  
-   H[13C][18O]O2-  4.294e-008  4.045e-008    -7.367    -7.393    -0.026     (0)  
-   H[13C]O[18O]O-  4.294e-008  4.045e-008    -7.367    -7.393    -0.026     (0)  
-   Ca[13C]O3      2.128e-009  2.130e-009    -8.672    -8.672     0.000     (0)  
-   [13C]O3-2      2.069e-009  1.629e-009    -8.684    -8.788    -0.104     (0)  
-   CaH[13C]O2[18O]+  4.258e-010  4.016e-010    -9.371    -9.396    -0.025     (0)  
-   CaH[13C]O[18O]O+  4.258e-010  4.016e-010    -9.371    -9.396    -0.025     (0)  
-   CaH[13C][18O]O2+  4.258e-010  4.016e-010    -9.371    -9.396    -0.025     (0)  
-   [13C][18O]2    1.140e-010  1.141e-010    -9.943    -9.943     0.000     (0)  
-   H[13C][18O]2O-  8.566e-011  8.070e-011   -10.067   -10.093    -0.026     (0)  
-   H[13C][18O]O[18O]-  8.566e-011  8.070e-011   -10.067   -10.093    -0.026     (0)  
-   H[13C]O[18O]2-  8.566e-011  8.070e-011   -10.067   -10.093    -0.026     (0)  
-[14C](-4)    0.000e+000
-   [14C]H4        0.000e+000  0.000e+000  -133.605  -133.604     0.000     (0)  
-[14C](4)     4.061e-015
-   [14C]O2        2.207e-015  2.208e-015   -14.656   -14.656     0.000     (0)  
-   H[14C]O3-      1.816e-015  1.711e-015   -14.741   -14.767    -0.026     (0)  
-   CaH[14C]O3+    1.801e-017  1.699e-017   -16.745   -16.770    -0.025     (0)  
-   [14C]O[18O]    9.176e-018  9.182e-018   -17.037   -17.037     0.000     (0)  
-   H[14C]O[18O]O-  3.623e-018  3.413e-018   -17.441   -17.467    -0.026     (0)  
-   H[14C]O2[18O]-  3.623e-018  3.413e-018   -17.441   -17.467    -0.026     (0)  
-   H[14C][18O]O2-  3.623e-018  3.413e-018   -17.441   -17.467    -0.026     (0)  
-   Ca[14C]O3      1.794e-019  1.795e-019   -18.746   -18.746     0.000     (0)  
-   [14C]O3-2      1.743e-019  1.373e-019   -18.759   -18.862    -0.104     (0)  
-   CaH[14C]O[18O]O+  3.593e-020  3.389e-020   -19.445   -19.470    -0.025     (0)  
-   CaH[14C]O2[18O]+  3.593e-020  3.389e-020   -19.445   -19.470    -0.025     (0)  
-   CaH[14C][18O]O2+  3.593e-020  3.389e-020   -19.445   -19.470    -0.025     (0)  
-   [14C][18O]2    9.539e-021  9.545e-021   -20.021   -20.020     0.000     (0)  
-   H[14C][18O]O[18O]-  7.229e-021  6.810e-021   -20.141   -20.167    -0.026     (0)  
-   H[14C][18O]2O-  7.229e-021  6.810e-021   -20.141   -20.167    -0.026     (0)  
-   H[14C]O[18O]2-  7.229e-021  6.810e-021   -20.141   -20.167    -0.026     (0)  
-[18O](-2)    1.109e-001
-   H2[18O]        1.108e-001  1.991e-003    -0.955    -2.701    -1.746     (0)  
-   CO[18O]        1.004e-005  1.005e-005    -4.998    -4.998     0.000     (0)  
-   HCO2[18O]-     3.896e-006  3.670e-006    -5.409    -5.435    -0.026     (0)  
-   HC[18O]O2-     3.896e-006  3.670e-006    -5.409    -5.435    -0.026     (0)  
-   HCO[18O]O-     3.896e-006  3.670e-006    -5.409    -5.435    -0.026     (0)  
-[18O](0)     1.549e-017
-   O[18O]         1.546e-017  1.547e-017   -16.811   -16.811     0.000     (0)  
-   [18O]2         1.542e-020  1.543e-020   -19.812   -19.812     0.000     (0)  
-
-------------------------------Saturation indices-------------------------------
-
-	Phase               SI   log IAP   log K(298 K,   1 atm)
-
-	[13C][18O]2(g)   -8.48     -9.98   -1.50  [13C][18O]2
-	[13C]H4(g)     -120.67   -123.53   -2.86  [13C]H4
-	[13C]O2(g)       -3.11     -4.58   -1.47  [13C]O2
-	[13C]O[18O](g)   -5.49     -7.28   -1.79  [13C]O[18O]
-	[14C][18O]2(g)  -18.55    -20.06   -1.50  [14C][18O]2
-	[14C]H4(g)     -130.74   -133.60   -2.86  [14C]H4
-	[14C]O2(g)      -13.19    -14.66   -1.47  [14C]O2
-	[14C]O[18O](g)  -15.57    -17.36   -1.79  [14C]O[18O]
-	[18O]2(g)       -17.52    -19.81   -2.29  [18O]2
-	C[18O]2(g)       -6.51     -8.02   -1.50  C[18O]2
-	Ca[13C][18O]3(s) -11.48     -3.32    8.16  Ca[13C][18O]3
-	Ca[13C]O2[18O](s)  -5.63      2.08    7.71  Ca[13C]O2[18O]
-	Ca[13C]O3(s)     -3.42      4.78    8.20  Ca[13C]O3
-	Ca[13C]O[18O]2(s)  -8.31     -0.62    7.69  Ca[13C]O[18O]2
-	Ca[14C][18O]3(s) -21.55    -13.40    8.15  Ca[14C][18O]3
-	Ca[14C]O2[18O](s) -15.70     -8.00    7.70  Ca[14C]O2[18O]
-	Ca[14C]O3(s)    -13.49     -5.30    8.19  Ca[14C]O3
-	Ca[14C]O[18O]2(s) -18.39    -10.70    7.69  Ca[14C]O[18O]2
-	CaC[18O]3(s)     -9.52     -1.36    8.16  CaC[18O]3
-	CaCO2[18O](s)    -3.67      4.04    7.71  CaCO2[18O]
-	CaCO[18O]2(s)    -6.36      1.34    7.70  CaCO[18O]2
-	Calcite          -1.46     -9.94   -8.48  CaCO3
-	CH4(g)         -118.71   -121.57   -2.86  CH4
-	CO2(g)           -1.15     -2.62   -1.47  CO2
-	CO[18O](g)       -3.53     -5.32   -1.79  CO[18O]
-	H2(g)           -35.84    -38.99   -3.15  H2
-	H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
-	H2O(g)           -1.51     -0.00    1.51  H2O
-	O2(g)           -11.52    -14.41   -2.89  O2
-	O[18O](g)       -14.22    -17.11   -2.89  O[18O]
-
-
-Reaction step 3.
-
-Using solution 1.	
-Using solid solution assemblage 1.	With [14C]
-Using reaction 1.	
-
-Reaction 1.	
-
-	 5.000e-004 moles of the following reaction have been added:
-
-	                 Relative
-	Reactant            moles
-
-	CaCO2[18O](s)        0.00608
-	CaCO[18O]2(s)        0.00001
-	CaC[18O]3(s)         0.00000
-	Ca[13C]O2[18O](s)      0.00007
-	Ca[13C]O3(s)         0.01101
-	Ca[13C]O[18O]2(s)      0.00000
-	Ca[13C][18O]3(s)      0.00000
-	Calcite              0.98283
-
-	                 Relative
-	Element             moles
-	C                    0.98893
-	Ca                   1.00000
-	O                    2.99384
-	[13C]                0.01108
-	[18O]                0.00618
-
-----------------------------------User print-----------------------------------
-
-Calcite added:             3  1.5000e-003  5.0000e-004 
-
---------------------------------Solid solutions--------------------------------
-
-
-Solid solution                Component        Moles  Delta moles   Mole fract
-
-Calcite                                    0.00e+000
-                                Calcite    0.00e+000    0.00e+000    0.00e+000
-                          CaCO2[18O](s)    0.00e+000    0.00e+000    0.00e+000
-                          CaCO[18O]2(s)    0.00e+000    0.00e+000    0.00e+000
-                           CaC[18O]3(s)    0.00e+000    0.00e+000    0.00e+000
-                           Ca[13C]O3(s)    0.00e+000    0.00e+000    0.00e+000
-                      Ca[13C]O2[18O](s)    0.00e+000    0.00e+000    0.00e+000
-                      Ca[13C]O[18O]2(s)    0.00e+000    0.00e+000    0.00e+000
-                       Ca[13C][18O]3(s)    0.00e+000    0.00e+000    0.00e+000
-                           Ca[14C]O3(s)    0.00e+000    0.00e+000    0.00e+000
-                      Ca[14C]O2[18O](s)    0.00e+000    0.00e+000    0.00e+000
-                      Ca[14C]O[18O]2(s)    0.00e+000    0.00e+000    0.00e+000
-                       Ca[14C][18O]3(s)    0.00e+000    0.00e+000    0.00e+000
-
---------------------------------Isotope Ratios---------------------------------
-
-            Isotope Ratio	       Ratio	    Input Units
-
-     R(18O)              	1.99518e-003	        -4.9973  permil    
-     R(13C)              	1.09925e-002	        -16.788  permil    
-     R(14C)              	8.28108e-013	         70.424  pmc       
-     R(18O) H2O(l)       	1.99517e-003	        -5.0002  permil    
-     R(18O) OH-          	1.92121e-003	        -41.887  permil    
-     R(18O) H3O+         	2.04131e-003	         18.007  permil    
-     R(18O) O2(aq)       	1.99517e-003	        -5.0002  permil    
-     R(13C) CO2(aq)      	1.09348e-002	        -21.949  permil    
-     R(14C) CO2(aq)      	8.19422e-013	         69.685  pmc       
-     R(18O) CO2(aq)      	2.07914e-003	         36.873  permil    
-     R(18O) HCO3-        	1.99517e-003	        -5.0002  permil    
-     R(13C) HCO3-        	1.10299e-002	         -13.44  permil    
-     R(14C) HCO3-        	8.33742e-013	         70.903  pmc       
-     R(18O) CO3-2        	1.99517e-003	        -5.0002  permil    
-     R(13C) CO3-2        	1.10141e-002	        -14.856  permil    
-     R(14C) CO3-2        	8.31350e-013	           70.7  pmc       
-
---------------------------------Isotope Alphas---------------------------------
-
-                                                              1000ln(Alpha)
-                                                         ----------------------
-     Isotope Ratio                   Solution alpha      Solution        25.0 C
-
-Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
-Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
-Alpha 18O O2(aq)/H2O(l)                           1  -2.2421e-009             0
-Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1   -4.774e-012             0
-Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
-Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1   -2.095e-009             0
-Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
-Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	C                4.904e-003  4.890e-003
-	Ca               1.504e-003  1.500e-003
-	[13C]            5.391e-005  5.375e-005
-	[14C]            4.061e-015  4.049e-015
-	[18O]            1.109e-001  1.105e-001
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   6.503      Charge balance
-                                       pe  =  11.488      Adjusted to redox equilibrium
-                        Activity of water  =   0.998
-                           Ionic strength  =  4.428e-003
-                       Mass of water (kg)  =  9.971e-001
-                 Total alkalinity (eq/kg)  =  3.009e-003
-                       Total CO2 (mol/kg)  =  4.904e-003
-                      Temperature (deg C)  =  25.00
-                  Electrical balance (eq)  = -1.496e-015
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =   6
-                                  Total H  = 1.110126e+002
-                                  Total O  = 5.540714e+001
-
-----------------------------Distribution of species----------------------------
-
-                                               Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
-
-   H3O+           3.351e-007  3.139e-007    -6.475    -6.503    -0.028     (0)  
-   OH-            3.415e-008  3.176e-008    -7.467    -7.498    -0.032     (0)  
-   H2O            5.556e+001  9.980e-001     1.745    -0.001     0.000     18.07
-C(-4)        0.000e+000
-   CH4            0.000e+000  0.000e+000  -122.246  -122.246     0.000     (0)  
-C(4)         4.904e-003
-   HCO3-          2.915e-003  2.713e-003    -2.535    -2.567    -0.031     (0)  
-   CO2            1.921e-003  1.923e-003    -2.716    -2.716     0.000     (0)  
-   CaHCO3+        4.102e-005  3.825e-005    -4.387    -4.417    -0.030     (0)  
-   CO[18O]        7.989e-006  7.997e-006    -5.097    -5.097     0.000     (0)  
-   HCO2[18O]-     5.816e-006  5.413e-006    -5.235    -5.267    -0.031     (0)  
-   HC[18O]O2-     5.816e-006  5.413e-006    -5.235    -5.267    -0.031     (0)  
-   HCO[18O]O-     5.816e-006  5.413e-006    -5.235    -5.267    -0.031     (0)  
-   CaCO3          7.501e-007  7.509e-007    -6.125    -6.124     0.000     (0)  
-   CO3-2          5.390e-007  4.046e-007    -6.268    -6.393    -0.125     (0)  
-   CaHCO2[18O]+   8.184e-008  7.632e-008    -7.087    -7.117    -0.030     (0)  
-   CaHCO[18O]O+   8.184e-008  7.632e-008    -7.087    -7.117    -0.030     (0)  
-   CaHC[18O]O2+   8.184e-008  7.632e-008    -7.087    -7.117    -0.030     (0)  
-   HC[18O]2O-     1.160e-008  1.080e-008    -7.935    -7.967    -0.031     (0)  
-   HCO[18O]2-     1.160e-008  1.080e-008    -7.935    -7.967    -0.031     (0)  
-   HC[18O]O[18O]-  1.160e-008  1.080e-008    -7.935    -7.967    -0.031     (0)  
-   C[18O]2        8.305e-009  8.314e-009    -8.081    -8.080     0.000     (0)  
-Ca           1.504e-003
-   Ca+2           1.462e-003  1.105e-003    -2.835    -2.957    -0.122     (0)  
-   CaHCO3+        4.102e-005  3.825e-005    -4.387    -4.417    -0.030     (0)  
-   CaCO3          7.501e-007  7.509e-007    -6.125    -6.124     0.000     (0)  
-   CaH[13C]O3+    4.525e-007  4.219e-007    -6.344    -6.375    -0.030     (0)  
-   CaHCO2[18O]+   8.184e-008  7.632e-008    -7.087    -7.117    -0.030     (0)  
-   CaHC[18O]O2+   8.184e-008  7.632e-008    -7.087    -7.117    -0.030     (0)  
-   CaHCO[18O]O+   8.184e-008  7.632e-008    -7.087    -7.117    -0.030     (0)  
-   Ca[13C]O3      8.262e-009  8.270e-009    -8.083    -8.082     0.000     (0)  
-   CaCO2[18O]     4.490e-009  4.494e-009    -8.348    -8.347     0.000     (0)  
-H(0)         1.479e-039
-   H2             7.397e-040  7.405e-040   -39.131   -39.131     0.000     (0)  
-O(0)         1.519e-014
-   O2             7.565e-015  7.573e-015   -14.121   -14.121     0.000     (0)  
-   O[18O]         3.019e-017  3.022e-017   -16.520   -16.520     0.000     (0)  
-[13C](-4)    0.000e+000
-   [13C]H4        0.000e+000  0.000e+000  -124.208  -124.207     0.000     (0)  
-[13C](4)     5.391e-005
-   H[13C]O3-      3.215e-005  2.993e-005    -4.493    -4.524    -0.031     (0)  
-   [13C]O2        2.101e-005  2.103e-005    -4.678    -4.677     0.000     (0)  
-   CaH[13C]O3+    4.525e-007  4.219e-007    -6.344    -6.375    -0.030     (0)  
-   [13C]O[18O]    8.736e-008  8.745e-008    -7.059    -7.058     0.000     (0)  
-   H[13C]O2[18O]-  6.415e-008  5.971e-008    -7.193    -7.224    -0.031     (0)  
-   H[13C][18O]O2-  6.415e-008  5.971e-008    -7.193    -7.224    -0.031     (0)  
-   H[13C]O[18O]O-  6.415e-008  5.971e-008    -7.193    -7.224    -0.031     (0)  
-   Ca[13C]O3      8.262e-009  8.270e-009    -8.083    -8.082     0.000     (0)  
-   [13C]O3-2      5.937e-009  4.456e-009    -8.226    -8.351    -0.125     (0)  
-   CaH[13C]O[18O]O+  9.027e-010  8.418e-010    -9.044    -9.075    -0.030     (0)  
-   CaH[13C][18O]O2+  9.027e-010  8.418e-010    -9.044    -9.075    -0.030     (0)  
-   CaH[13C]O2[18O]+  9.027e-010  8.418e-010    -9.044    -9.075    -0.030     (0)  
-   H[13C]O[18O]2-  1.280e-010  1.191e-010    -9.893    -9.924    -0.031     (0)  
-   H[13C][18O]2O-  1.280e-010  1.191e-010    -9.893    -9.924    -0.031     (0)  
-   H[13C][18O]O[18O]-  1.280e-010  1.191e-010    -9.893    -9.924    -0.031     (0)  
-   [13C][18O]2    9.082e-011  9.091e-011   -10.042   -10.041     0.000     (0)  
-[14C](-4)    0.000e+000
-   [14C]H4        0.000e+000  0.000e+000  -134.333  -134.332     0.000     (0)  
-[14C](4)     4.061e-015
-   H[14C]O3-      2.430e-015  2.262e-015   -14.614   -14.645    -0.031     (0)  
-   [14C]O2        1.574e-015  1.576e-015   -14.803   -14.802     0.000     (0)  
-   CaH[14C]O3+    3.420e-017  3.189e-017   -16.466   -16.496    -0.030     (0)  
-   [14C]O[18O]    6.547e-018  6.553e-018   -17.184   -17.184     0.000     (0)  
-   H[14C]O[18O]O-  4.849e-018  4.513e-018   -17.314   -17.346    -0.031     (0)  
-   H[14C]O2[18O]-  4.849e-018  4.513e-018   -17.314   -17.346    -0.031     (0)  
-   H[14C][18O]O2-  4.849e-018  4.513e-018   -17.314   -17.346    -0.031     (0)  
-   Ca[14C]O3      6.236e-019  6.242e-019   -18.205   -18.205     0.000     (0)  
-   [14C]O3-2      4.481e-019  3.364e-019   -18.349   -18.473    -0.125     (0)  
-   CaH[14C]O2[18O]+  6.824e-020  6.363e-020   -19.166   -19.196    -0.030     (0)  
-   CaH[14C][18O]O2+  6.824e-020  6.363e-020   -19.166   -19.196    -0.030     (0)  
-   CaH[14C]O[18O]O+  6.824e-020  6.363e-020   -19.166   -19.196    -0.030     (0)  
-   H[14C]O[18O]2-  9.674e-021  9.005e-021   -20.014   -20.046    -0.031     (0)  
-   H[14C][18O]O[18O]-  9.674e-021  9.005e-021   -20.014   -20.046    -0.031     (0)  
-   H[14C][18O]2O-  9.674e-021  9.005e-021   -20.014   -20.046    -0.031     (0)  
-   [14C][18O]2    6.806e-021  6.813e-021   -20.167   -20.167     0.000     (0)  
-[18O](-2)    1.109e-001
-   H2[18O]        1.108e-001  1.991e-003    -0.955    -2.701    -1.746     (0)  
-   CO[18O]        7.989e-006  7.997e-006    -5.097    -5.097     0.000     (0)  
-   HC[18O]O2-     5.816e-006  5.413e-006    -5.235    -5.267    -0.031     (0)  
-   HCO[18O]O-     5.816e-006  5.413e-006    -5.235    -5.267    -0.031     (0)  
-   HCO2[18O]-     5.816e-006  5.413e-006    -5.235    -5.267    -0.031     (0)  
-[18O](0)     3.025e-017
-   O[18O]         3.019e-017  3.022e-017   -16.520   -16.520     0.000     (0)  
-   [18O]2         3.012e-020  3.015e-020   -19.521   -19.521     0.000     (0)  
-
-------------------------------Saturation indices-------------------------------
-
-	Phase               SI   log IAP   log K(298 K,   1 atm)
-
-	[13C][18O]2(g)   -8.57    -10.08   -1.50  [13C][18O]2
-	[13C]H4(g)     -121.35   -124.21   -2.86  [13C]H4
-	[13C]O2(g)       -3.21     -4.68   -1.47  [13C]O2
-	[13C]O[18O](g)   -5.59     -7.38   -1.79  [13C]O[18O]
-	[14C][18O]2(g)  -18.70    -20.20   -1.50  [14C][18O]2
-	[14C]H4(g)     -131.47   -134.33   -2.86  [14C]H4
-	[14C]O2(g)      -13.33    -14.80   -1.47  [14C]O2
-	[14C]O[18O](g)  -15.72    -17.50   -1.79  [14C]O[18O]
-	[18O]2(g)       -17.23    -19.52   -2.29  [18O]2
-	C[18O]2(g)       -6.61     -8.12   -1.50  C[18O]2
-	Ca[13C][18O]3(s) -10.89     -2.73    8.16  Ca[13C][18O]3
-	Ca[13C]O2[18O](s)  -5.04      2.67    7.71  Ca[13C]O2[18O]
-	Ca[13C]O3(s)     -2.83      5.37    8.20  Ca[13C]O3
-	Ca[13C]O[18O]2(s)  -7.72     -0.03    7.69  Ca[13C]O[18O]2
-	Ca[14C][18O]3(s) -21.01    -12.86    8.15  Ca[14C][18O]3
-	Ca[14C]O2[18O](s) -15.16     -7.46    7.70  Ca[14C]O2[18O]
-	Ca[14C]O3(s)    -12.95     -4.76    8.19  Ca[14C]O3
-	Ca[14C]O[18O]2(s) -17.85    -10.16    7.69  Ca[14C]O[18O]2
-	CaC[18O]3(s)     -8.93     -0.77    8.16  CaC[18O]3
-	CaCO2[18O](s)    -3.08      4.63    7.71  CaCO2[18O]
-	CaCO[18O]2(s)    -5.77      1.93    7.70  CaCO[18O]2
-	Calcite          -0.87     -9.35   -8.48  CaCO3
-	CH4(g)         -119.39   -122.25   -2.86  CH4
-	CO2(g)           -1.25     -2.72   -1.47  CO2
-	CO[18O](g)       -3.63     -5.42   -1.79  CO[18O]
-	H2(g)           -35.98    -39.13   -3.15  H2
-	H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
-	H2O(g)           -1.51     -0.00    1.51  H2O
-	O2(g)           -11.23    -14.12   -2.89  O2
-	O[18O](g)       -13.93    -16.82   -2.89  O[18O]
-
-
-Reaction step 4.
-
-Using solution 1.	
-Using solid solution assemblage 1.	With [14C]
-Using reaction 1.	
-
-Reaction 1.	
-
-	 5.000e-004 moles of the following reaction have been added:
-
-	                 Relative
-	Reactant            moles
-
-	CaCO2[18O](s)        0.00608
-	CaCO[18O]2(s)        0.00001
-	CaC[18O]3(s)         0.00000
-	Ca[13C]O2[18O](s)      0.00007
-	Ca[13C]O3(s)         0.01101
-	Ca[13C]O[18O]2(s)      0.00000
-	Ca[13C][18O]3(s)      0.00000
-	Calcite              0.98283
-
-	                 Relative
-	Element             moles
-	C                    0.98893
-	Ca                   1.00000
-	O                    2.99384
-	[13C]                0.01108
-	[18O]                0.00618
-
-----------------------------------User print-----------------------------------
-
-Calcite added:             4  2.0000e-003  5.0000e-004 
-
---------------------------------Solid solutions--------------------------------
-
-
-Solid solution                Component        Moles  Delta moles   Mole fract
-
-Calcite                                    0.00e+000
-                                Calcite    0.00e+000    0.00e+000    0.00e+000
-                          CaCO2[18O](s)    0.00e+000    0.00e+000    0.00e+000
-                          CaCO[18O]2(s)    0.00e+000    0.00e+000    0.00e+000
-                           CaC[18O]3(s)    0.00e+000    0.00e+000    0.00e+000
-                           Ca[13C]O3(s)    0.00e+000    0.00e+000    0.00e+000
-                      Ca[13C]O2[18O](s)    0.00e+000    0.00e+000    0.00e+000
-                      Ca[13C]O[18O]2(s)    0.00e+000    0.00e+000    0.00e+000
-                       Ca[13C][18O]3(s)    0.00e+000    0.00e+000    0.00e+000
-                           Ca[14C]O3(s)    0.00e+000    0.00e+000    0.00e+000
-                      Ca[14C]O2[18O](s)    0.00e+000    0.00e+000    0.00e+000
-                      Ca[14C]O[18O]2(s)    0.00e+000    0.00e+000    0.00e+000
-                       Ca[14C][18O]3(s)    0.00e+000    0.00e+000    0.00e+000
-
---------------------------------Isotope Ratios---------------------------------
-
-            Isotope Ratio	       Ratio	    Input Units
-
-     R(18O)              	1.99518e-003	        -4.9963  permil    
-     R(13C)              	1.10119e-002	        -15.056  permil    
-     R(14C)              	7.52061e-013	         63.957  pmc       
-     R(18O) H2O(l)       	1.99518e-003	        -4.9985  permil    
-     R(18O) OH-          	1.92121e-003	        -41.886  permil    
-     R(18O) H3O+         	2.04131e-003	         18.009  permil    
-     R(18O) O2(aq)       	1.99518e-003	        -4.9985  permil    
-     R(13C) CO2(aq)      	1.09420e-002	        -21.306  permil    
-     R(14C) CO2(aq)      	7.42536e-013	         63.147  pmc       
-     R(18O) CO2(aq)      	2.07914e-003	         36.875  permil    
-     R(18O) HCO3-        	1.99518e-003	        -4.9985  permil    
-     R(13C) HCO3-        	1.10372e-002	        -12.791  permil    
-     R(14C) HCO3-        	7.55512e-013	          64.25  pmc       
-     R(18O) CO3-2        	1.99518e-003	        -4.9985  permil    
-     R(13C) CO3-2        	1.10214e-002	        -14.208  permil    
-     R(14C) CO3-2        	7.53345e-013	         64.066  pmc       
-
---------------------------------Isotope Alphas---------------------------------
-
-                                                              1000ln(Alpha)
-                                                         ----------------------
-     Isotope Ratio                   Solution alpha      Solution        25.0 C
-
-Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
-Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
-Alpha 18O O2(aq)/H2O(l)                           1  -2.2439e-009             0
-Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1  -5.6621e-012             0
-Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
-Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1  -1.7115e-009             0
-Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
-Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	C                5.400e-003  5.384e-003
-	Ca               2.006e-003  2.000e-003
-	[13C]            5.947e-005  5.929e-005
-	[14C]            4.061e-015  4.049e-015
-	[18O]            1.109e-001  1.106e-001
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   6.750      Charge balance
-                                       pe  =  11.260      Adjusted to redox equilibrium
-                        Activity of water  =   0.998
-                           Ionic strength  =  5.871e-003
-                       Mass of water (kg)  =  9.971e-001
-                 Total alkalinity (eq/kg)  =  4.012e-003
-                       Total CO2 (mol/kg)  =  5.400e-003
-                      Temperature (deg C)  =  25.00
-                  Electrical balance (eq)  = -3.025e-015
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =   6
-                                  Total H  = 1.110126e+002
-                                  Total O  = 5.540863e+001
-
-----------------------------Distribution of species----------------------------
-
-                                               Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
-
-   H3O+           1.914e-007  1.778e-007    -6.718    -6.750    -0.032     (0)  
-   OH-            6.090e-008  5.607e-008    -7.215    -7.251    -0.036     (0)  
-   H2O            5.556e+001  9.980e-001     1.745    -0.001     0.000     18.07
-C(-4)        0.000e+000
-   CH4            0.000e+000  0.000e+000  -122.525  -122.525     0.001     (0)  
-C(4)         5.400e-003
-   HCO3-          3.868e-003  3.565e-003    -2.413    -2.448    -0.035     (0)  
-   CO2            1.430e-003  1.432e-003    -2.845    -2.844     0.001     (0)  
-   CaHCO3+        6.931e-005  6.403e-005    -4.159    -4.194    -0.034     (0)  
-   HCO2[18O]-     7.717e-006  7.113e-006    -5.113    -5.148    -0.035     (0)  
-   HC[18O]O2-     7.717e-006  7.113e-006    -5.113    -5.148    -0.035     (0)  
-   HCO[18O]O-     7.717e-006  7.113e-006    -5.113    -5.148    -0.035     (0)  
-   CO[18O]        5.945e-006  5.953e-006    -5.226    -5.225     0.001     (0)  
-   CaCO3          2.216e-006  2.219e-006    -5.654    -5.654     0.001     (0)  
-   CO3-2          1.300e-006  9.385e-007    -5.886    -6.028    -0.142     (0)  
-   CaHCO2[18O]+   1.383e-007  1.277e-007    -6.859    -6.894    -0.034     (0)  
-   CaHC[18O]O2+   1.383e-007  1.277e-007    -6.859    -6.894    -0.034     (0)  
-   CaHCO[18O]O+   1.383e-007  1.277e-007    -6.859    -6.894    -0.034     (0)  
-   HC[18O]2O-     1.540e-008  1.419e-008    -7.813    -7.848    -0.035     (0)  
-   HCO[18O]2-     1.540e-008  1.419e-008    -7.813    -7.848    -0.035     (0)  
-   HC[18O]O[18O]-  1.540e-008  1.419e-008    -7.813    -7.848    -0.035     (0)  
-   CaCO2[18O]     1.326e-008  1.328e-008    -7.877    -7.877     0.001     (0)  
-   CO2[18O]-2     7.783e-009  5.618e-009    -8.109    -8.250    -0.142     (0)  
-   C[18O]2        6.180e-009  6.189e-009    -8.209    -8.208     0.001     (0)  
-Ca           2.006e-003
-   Ca+2           1.933e-003  1.407e-003    -2.714    -2.852    -0.138     (0)  
-   CaHCO3+        6.931e-005  6.403e-005    -4.159    -4.194    -0.034     (0)  
-   CaCO3          2.216e-006  2.219e-006    -5.654    -5.654     0.001     (0)  
-   CaH[13C]O3+    7.650e-007  7.067e-007    -6.116    -6.151    -0.034     (0)  
-   CaHCO2[18O]+   1.383e-007  1.277e-007    -6.859    -6.894    -0.034     (0)  
-   CaHC[18O]O2+   1.383e-007  1.277e-007    -6.859    -6.894    -0.034     (0)  
-   CaHCO[18O]O+   1.383e-007  1.277e-007    -6.859    -6.894    -0.034     (0)  
-   Ca[13C]O3      2.442e-008  2.445e-008    -7.612    -7.612     0.001     (0)  
-   CaCO2[18O]     1.326e-008  1.328e-008    -7.877    -7.877     0.001     (0)  
-H(0)         1.356e-039
-   H2             6.781e-040  6.790e-040   -39.169   -39.168     0.001     (0)  
-O(0)         1.806e-014
-   O2             8.993e-015  9.005e-015   -14.046   -14.046     0.001     (0)  
-   O[18O]         3.589e-017  3.593e-017   -16.445   -16.444     0.001     (0)  
-[13C](-4)    0.000e+000
-   [13C]H4        0.000e+000  0.000e+000  -124.486  -124.486     0.001     (0)  
-[13C](4)     5.947e-005
-   H[13C]O3-      4.269e-005  3.935e-005    -4.370    -4.405    -0.035     (0)  
-   [13C]O2        1.564e-005  1.566e-005    -4.806    -4.805     0.001     (0)  
-   CaH[13C]O3+    7.650e-007  7.067e-007    -6.116    -6.151    -0.034     (0)  
-   H[13C]O2[18O]-  8.518e-008  7.851e-008    -7.070    -7.105    -0.035     (0)  
-   H[13C][18O]O2-  8.518e-008  7.851e-008    -7.070    -7.105    -0.035     (0)  
-   H[13C]O[18O]O-  8.518e-008  7.851e-008    -7.070    -7.105    -0.035     (0)  
-   [13C]O[18O]    6.505e-008  6.514e-008    -7.187    -7.186     0.001     (0)  
-   Ca[13C]O3      2.442e-008  2.445e-008    -7.612    -7.612     0.001     (0)  
-   [13C]O3-2      1.433e-008  1.034e-008    -7.844    -7.985    -0.142     (0)  
-   CaH[13C][18O]O2+  1.526e-009  1.410e-009    -8.816    -8.851    -0.034     (0)  
-   CaH[13C]O2[18O]+  1.526e-009  1.410e-009    -8.816    -8.851    -0.034     (0)  
-   CaH[13C]O[18O]O+  1.526e-009  1.410e-009    -8.816    -8.851    -0.034     (0)  
-   H[13C]O[18O]2-  1.699e-010  1.566e-010    -9.770    -9.805    -0.035     (0)  
-   H[13C][18O]2O-  1.699e-010  1.566e-010    -9.770    -9.805    -0.035     (0)  
-   H[13C][18O]O[18O]-  1.699e-010  1.566e-010    -9.770    -9.805    -0.035     (0)  
-   Ca[13C]O2[18O]  1.462e-010  1.464e-010    -9.835    -9.835     0.001     (0)  
-   [13C]O2[18O]-2  8.578e-011  6.191e-011   -10.067   -10.208    -0.142     (0)  
-   [13C][18O]2    6.763e-011  6.772e-011   -10.170   -10.169     0.001     (0)  
-[14C](-4)    0.000e+000
-   [14C]H4        0.000e+000  0.000e+000  -134.654  -134.654     0.001     (0)  
-[14C](4)     4.061e-015
-   H[14C]O3-      2.922e-015  2.694e-015   -14.534   -14.570    -0.035     (0)  
-   [14C]O2        1.062e-015  1.063e-015   -14.974   -14.973     0.001     (0)  
-   CaH[14C]O3+    5.236e-017  4.837e-017   -16.281   -16.315    -0.034     (0)  
-   H[14C][18O]O2-  5.831e-018  5.374e-018   -17.234   -17.270    -0.035     (0)  
-   H[14C]O[18O]O-  5.831e-018  5.374e-018   -17.234   -17.270    -0.035     (0)  
-   H[14C]O2[18O]-  5.831e-018  5.374e-018   -17.234   -17.270    -0.035     (0)  
-   [14C]O[18O]    4.414e-018  4.420e-018   -17.355   -17.355     0.001     (0)  
-   Ca[14C]O3      1.669e-018  1.671e-018   -17.777   -17.777     0.001     (0)  
-   [14C]O3-2      9.796e-019  7.070e-019   -18.009   -18.151    -0.142     (0)  
-   CaH[14C]O2[18O]+  1.045e-019  9.651e-020   -18.981   -19.015    -0.034     (0)  
-   CaH[14C][18O]O2+  1.045e-019  9.651e-020   -18.981   -19.015    -0.034     (0)  
-   CaH[14C]O[18O]O+  1.045e-019  9.651e-020   -18.981   -19.015    -0.034     (0)  
-   H[14C][18O]O[18O]-  1.163e-020  1.072e-020   -19.934   -19.970    -0.035     (0)  
-   H[14C][18O]2O-  1.163e-020  1.072e-020   -19.934   -19.970    -0.035     (0)  
-   H[14C]O[18O]2-  1.163e-020  1.072e-020   -19.934   -19.970    -0.035     (0)  
-   Ca[14C]O2[18O]  9.991e-021  1.000e-020   -20.000   -20.000     0.001     (0)  
-   [14C]O2[18O]-2  5.863e-021  4.232e-021   -20.232   -20.373    -0.142     (0)  
-   [14C][18O]2    4.589e-021  4.595e-021   -20.338   -20.338     0.001     (0)  
-[18O](-2)    1.109e-001
-   H2[18O]        1.108e-001  1.991e-003    -0.955    -2.701    -1.746     (0)  
-   HCO2[18O]-     7.717e-006  7.113e-006    -5.113    -5.148    -0.035     (0)  
-   HC[18O]O2-     7.717e-006  7.113e-006    -5.113    -5.148    -0.035     (0)  
-   HCO[18O]O-     7.717e-006  7.113e-006    -5.113    -5.148    -0.035     (0)  
-   CO[18O]        5.945e-006  5.953e-006    -5.226    -5.225     0.001     (0)  
-   CaHCO2[18O]+   1.383e-007  1.277e-007    -6.859    -6.894    -0.034     (0)  
-   CaHCO[18O]O+   1.383e-007  1.277e-007    -6.859    -6.894    -0.034     (0)  
-   CaHC[18O]O2+   1.383e-007  1.277e-007    -6.859    -6.894    -0.034     (0)  
-[18O](0)     3.596e-017
-   O[18O]         3.589e-017  3.593e-017   -16.445   -16.444     0.001     (0)  
-   [18O]2         3.580e-020  3.585e-020   -19.446   -19.446     0.001     (0)  
-
-------------------------------Saturation indices-------------------------------
-
-	Phase               SI   log IAP   log K(298 K,   1 atm)
-
-	[13C][18O]2(g)   -8.70    -10.21   -1.50  [13C][18O]2
-	[13C]H4(g)     -121.63   -124.49   -2.86  [13C]H4
-	[13C]O2(g)       -3.34     -4.81   -1.47  [13C]O2
-	[13C]O[18O](g)   -5.72     -7.51   -1.79  [13C]O[18O]
-	[14C][18O]2(g)  -18.87    -20.37   -1.50  [14C][18O]2
-	[14C]H4(g)     -131.79   -134.65   -2.86  [14C]H4
-	[14C]O2(g)      -13.50    -14.97   -1.47  [14C]O2
-	[14C]O[18O](g)  -15.89    -17.67   -1.79  [14C]O[18O]
-	[18O]2(g)       -17.16    -19.45   -2.29  [18O]2
-	C[18O]2(g)       -6.74     -8.24   -1.50  C[18O]2
-	Ca[13C][18O]3(s) -10.42     -2.26    8.16  Ca[13C][18O]3
-	Ca[13C]O2[18O](s)  -4.57      3.14    7.71  Ca[13C]O2[18O]
-	Ca[13C]O3(s)     -2.36      5.84    8.20  Ca[13C]O3
-	Ca[13C]O[18O]2(s)  -7.25      0.44    7.69  Ca[13C]O[18O]2
-	Ca[14C][18O]3(s) -20.58    -12.43    8.15  Ca[14C][18O]3
-	Ca[14C]O2[18O](s) -14.73     -7.03    7.70  Ca[14C]O2[18O]
-	Ca[14C]O3(s)    -12.52     -4.33    8.19  Ca[14C]O3
-	Ca[14C]O[18O]2(s) -17.42     -9.73    7.69  Ca[14C]O[18O]2
-	CaC[18O]3(s)     -8.46     -0.30    8.16  CaC[18O]3
-	CaCO2[18O](s)    -2.61      5.10    7.71  CaCO2[18O]
-	CaCO[18O]2(s)    -5.30      2.40    7.70  CaCO[18O]2
-	Calcite          -0.40     -8.88   -8.48  CaCO3
-	CH4(g)         -119.66   -122.52   -2.86  CH4
-	CO2(g)           -1.38     -2.84   -1.47  CO2
-	CO[18O](g)       -3.76     -5.54   -1.79  CO[18O]
-	H2(g)           -36.02    -39.17   -3.15  H2
-	H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
-	H2O(g)           -1.51     -0.00    1.51  H2O
-	O2(g)           -11.15    -14.05   -2.89  O2
-	O[18O](g)       -13.85    -16.75   -2.89  O[18O]
-
-
-Reaction step 5.
-
-Using solution 1.	
-Using solid solution assemblage 1.	With [14C]
-Using reaction 1.	
-
-Reaction 1.	
-
-	 5.000e-004 moles of the following reaction have been added:
-
-	                 Relative
-	Reactant            moles
-
-	CaCO2[18O](s)        0.00608
-	CaCO[18O]2(s)        0.00001
-	CaC[18O]3(s)         0.00000
-	Ca[13C]O2[18O](s)      0.00007
-	Ca[13C]O3(s)         0.01101
-	Ca[13C]O[18O]2(s)      0.00000
-	Ca[13C][18O]3(s)      0.00000
-	Calcite              0.98283
-
-	                 Relative
-	Element             moles
-	C                    0.98893
-	Ca                   1.00000
-	O                    2.99384
-	[13C]                0.01108
-	[18O]                0.00618
-
-----------------------------------User print-----------------------------------
-
-Calcite added:             5  2.5000e-003  5.0000e-004 
-
---------------------------------Solid solutions--------------------------------
-
-
-Solid solution                Component        Moles  Delta moles   Mole fract
-
-Calcite                                    5.60e-005
-                                Calcite    5.50e-005    5.50e-005    9.83e-001
-                          CaCO2[18O](s)    3.39e-007    3.39e-007    6.05e-003
-                          CaCO[18O]2(s)    6.96e-010    6.96e-010    1.24e-005
-                           CaC[18O]3(s)    4.76e-013    4.76e-013    8.50e-009
-                           Ca[13C]O3(s)    6.09e-007    6.09e-007    1.09e-002
-                      Ca[13C]O2[18O](s)    3.75e-009    3.75e-009    6.70e-005
-                      Ca[13C]O[18O]2(s)    7.70e-012    7.70e-012    1.37e-007
-                       Ca[13C][18O]3(s)    5.27e-015    5.27e-015    9.41e-011
-                           Ca[14C]O3(s)    3.82e-017    3.82e-017    6.82e-013
-                      Ca[14C]O2[18O](s)    2.35e-019    2.35e-019    4.20e-015
-                      Ca[14C]O[18O]2(s)    4.82e-022    4.82e-022    8.62e-018
-                       Ca[14C][18O]3(s)    3.30e-025    3.29e-025    5.90e-021
-
---------------------------------Isotope Ratios---------------------------------
-
-            Isotope Ratio	       Ratio	    Input Units
-
-     R(18O)              	1.99518e-003	        -4.9955  permil    
-     R(13C)              	1.10276e-002	        -13.647  permil    
-     R(14C)              	6.88762e-013	         58.574  pmc       
-     R(18O) H2O(l)       	1.99518e-003	         -4.997  permil    
-     R(18O) OH-          	1.92121e-003	        -41.884  permil    
-     R(18O) H3O+         	2.04132e-003	         18.011  permil    
-     R(18O) O2(aq)       	1.99518e-003	         -4.997  permil    
-     R(13C) CO2(aq)      	1.09487e-002	        -20.706  permil    
-     R(14C) CO2(aq)      	6.78931e-013	         57.738  pmc       
-     R(18O) CO2(aq)      	2.07915e-003	         36.877  permil    
-     R(18O) HCO3-        	1.99518e-003	         -4.997  permil    
-     R(13C) HCO3-        	1.10440e-002	        -12.187  permil    
-     R(14C) HCO3-        	6.90796e-013	         58.747  pmc       
-     R(18O) CO3-2        	1.99518e-003	         -4.997  permil    
-     R(13C) CO3-2        	1.10281e-002	        -13.604  permil    
-     R(14C) CO3-2        	6.88815e-013	         58.578  pmc       
-     R(18O) Calcite      	2.05262e-003	         23.649  permil    
-     R(13C) Calcite      	1.10658e-002	         -10.23  permil    
-     R(14C) Calcite      	6.93535e-013	          58.98  pmc       
-
---------------------------------Isotope Alphas---------------------------------
-
-                                                              1000ln(Alpha)
-                                                         ----------------------
-     Isotope Ratio                   Solution alpha      Solution        25.0 C
-
-Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
-Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
-Alpha 18O O2(aq)/H2O(l)                           1  -2.2741e-009             0
-Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1             0             0
-Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
-Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1  -1.7106e-009             0
-Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
-Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
-Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
-Alpha 13C Calcite/CO2(aq)                    1.0107        10.641        10.641
-Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	C                5.841e-003  5.824e-003
-	Ca               2.451e-003  2.444e-003
-	[13C]            6.441e-005  6.422e-005
-	[14C]            4.023e-015  4.011e-015
-	[18O]            1.109e-001  1.106e-001
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   6.989      Charge balance
-                                       pe  =  11.089      Adjusted to redox equilibrium
-                        Activity of water  =   0.998
-                           Ionic strength  =  7.138e-003
-                       Mass of water (kg)  =  9.971e-001
-                 Total alkalinity (eq/kg)  =  4.902e-003
-                       Total CO2 (mol/kg)  =  5.841e-003
-                      Temperature (deg C)  =  25.00
-                  Electrical balance (eq)  = -3.025e-015
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  26
-                                  Total H  = 1.110126e+002
-                                  Total O  = 5.540996e+001
-
-----------------------------Distribution of species----------------------------
-
-                                               Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
-
-   H3O+           1.111e-007  1.027e-007    -6.954    -6.989    -0.034     (0)  
-   OH-            1.063e-007  9.713e-008    -6.973    -7.013    -0.039     (0)  
-   H2O            5.556e+001  9.980e-001     1.745    -0.001     0.000     18.07
-C(-4)        0.000e+000
-   CH4            0.000e+000  0.000e+000  -123.223  -123.223     0.001     (0)  
-C(4)         5.841e-003
-   HCO3-          4.704e-003  4.304e-003    -2.328    -2.366    -0.039     (0)  
-   CO2            9.959e-004  9.976e-004    -3.002    -3.001     0.001     (0)  
-   CaHCO3+        9.933e-005  9.112e-005    -4.003    -4.040    -0.037     (0)  
-   HC[18O]O2-     9.385e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-     9.385e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   HCO2[18O]-     9.385e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   CaCO3          5.461e-006  5.470e-006    -5.263    -5.262     0.001     (0)  
-   CO[18O]        4.141e-006  4.148e-006    -5.383    -5.382     0.001     (0)  
-   CO3-2          2.802e-006  1.963e-006    -5.553    -5.707    -0.155     (0)  
-   CaHCO2[18O]+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaCO2[18O]     3.269e-008  3.274e-008    -7.486    -7.485     0.001     (0)  
-   HC[18O]O[18O]-  1.873e-008  1.713e-008    -7.728    -7.766    -0.039     (0)  
-   HCO[18O]2-     1.873e-008  1.713e-008    -7.728    -7.766    -0.039     (0)  
-   HC[18O]2O-     1.873e-008  1.713e-008    -7.728    -7.766    -0.039     (0)  
-   CO2[18O]-2     1.677e-008  1.175e-008    -7.776    -7.930    -0.155     (0)  
-Ca           2.451e-003
-   Ca+2           2.345e-003  1.659e-003    -2.630    -2.780    -0.150     (0)  
-   CaHCO3+        9.933e-005  9.112e-005    -4.003    -4.040    -0.037     (0)  
-   CaCO3          5.461e-006  5.470e-006    -5.263    -5.262     0.001     (0)  
-   CaH[13C]O3+    1.097e-006  1.006e-006    -5.960    -5.997    -0.037     (0)  
-   CaHCO2[18O]+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   Ca[13C]O3      6.023e-008  6.033e-008    -7.220    -7.219     0.001     (0)  
-   CaCO2[18O]     3.269e-008  3.274e-008    -7.486    -7.485     0.001     (0)  
-H(0)         9.929e-040
-   H2             4.965e-040  4.973e-040   -39.304   -39.303     0.001     (0)  
-O(0)         3.366e-014
-   O2             1.676e-014  1.679e-014   -13.776   -13.775     0.001     (0)  
-   O[18O]         6.689e-017  6.700e-017   -16.175   -16.174     0.001     (0)  
-[13C](-4)    0.000e+000
-   [13C]H4        0.000e+000  0.000e+000  -125.184  -125.183     0.001     (0)  
-[13C](4)     6.441e-005
-   H[13C]O3-      5.195e-005  4.753e-005    -4.284    -4.323    -0.039     (0)  
-   [13C]O2        1.090e-005  1.092e-005    -4.962    -4.962     0.001     (0)  
-   CaH[13C]O3+    1.097e-006  1.006e-006    -5.960    -5.997    -0.037     (0)  
-   H[13C][18O]O2-  1.037e-007  9.483e-008    -6.984    -7.023    -0.039     (0)  
-   H[13C]O[18O]O-  1.037e-007  9.483e-008    -6.984    -7.023    -0.039     (0)  
-   H[13C]O2[18O]-  1.037e-007  9.483e-008    -6.984    -7.023    -0.039     (0)  
-   Ca[13C]O3      6.023e-008  6.033e-008    -7.220    -7.219     0.001     (0)  
-   [13C]O[18O]    4.534e-008  4.542e-008    -7.343    -7.343     0.001     (0)  
-   [13C]O3-2      3.090e-008  2.164e-008    -7.510    -7.665    -0.155     (0)  
-   CaH[13C][18O]O2+  2.189e-009  2.008e-009    -8.660    -8.697    -0.037     (0)  
-   CaH[13C]O2[18O]+  2.189e-009  2.008e-009    -8.660    -8.697    -0.037     (0)  
-   CaH[13C]O[18O]O+  2.189e-009  2.008e-009    -8.660    -8.697    -0.037     (0)  
-   Ca[13C]O2[18O]  3.605e-010  3.611e-010    -9.443    -9.442     0.001     (0)  
-   H[13C][18O]O[18O]-  2.068e-010  1.892e-010    -9.684    -9.723    -0.039     (0)  
-   H[13C][18O]2O-  2.068e-010  1.892e-010    -9.684    -9.723    -0.039     (0)  
-   H[13C]O[18O]2-  2.068e-010  1.892e-010    -9.684    -9.723    -0.039     (0)  
-   [13C]O2[18O]-2  1.849e-010  1.295e-010    -9.733    -9.888    -0.155     (0)  
-[14C](-4)    0.000e+000
-   [14C]H4        0.000e+000  0.000e+000  -135.392  -135.391     0.001     (0)  
-[14C](4)     4.023e-015
-   H[14C]O3-      3.250e-015  2.973e-015   -14.488   -14.527    -0.039     (0)  
-   [14C]O2        6.762e-016  6.773e-016   -15.170   -15.169     0.001     (0)  
-   CaH[14C]O3+    6.862e-017  6.295e-017   -16.164   -16.201    -0.037     (0)  
-   H[14C][18O]O2-  6.483e-018  5.931e-018   -17.188   -17.227    -0.039     (0)  
-   H[14C]O[18O]O-  6.483e-018  5.931e-018   -17.188   -17.227    -0.039     (0)  
-   H[14C]O2[18O]-  6.483e-018  5.931e-018   -17.188   -17.227    -0.039     (0)  
-   Ca[14C]O3      3.762e-018  3.768e-018   -17.425   -17.424     0.001     (0)  
-   [14C]O[18O]    2.812e-018  2.816e-018   -17.551   -17.550     0.001     (0)  
-   [14C]O3-2      1.930e-018  1.352e-018   -17.715   -17.869    -0.155     (0)  
-   CaH[14C]O2[18O]+  1.369e-019  1.256e-019   -18.864   -18.901    -0.037     (0)  
-   CaH[14C][18O]O2+  1.369e-019  1.256e-019   -18.864   -18.901    -0.037     (0)  
-   CaH[14C]O[18O]O+  1.369e-019  1.256e-019   -18.864   -18.901    -0.037     (0)  
-   Ca[14C]O2[18O]  2.252e-020  2.255e-020   -19.648   -19.647     0.001     (0)  
-   H[14C]O[18O]2-  1.294e-020  1.183e-020   -19.888   -19.927    -0.039     (0)  
-   H[14C][18O]2O-  1.294e-020  1.183e-020   -19.888   -19.927    -0.039     (0)  
-   H[14C][18O]O[18O]-  1.294e-020  1.183e-020   -19.888   -19.927    -0.039     (0)  
-   [14C]O2[18O]-2  1.155e-020  8.092e-021   -19.937   -20.092    -0.155     (0)  
-[18O](-2)    1.109e-001
-   H2[18O]        1.108e-001  1.991e-003    -0.955    -2.701    -1.746     (0)  
-   HCO2[18O]-     9.385e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   HC[18O]O2-     9.385e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-     9.385e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   CO[18O]        4.141e-006  4.148e-006    -5.383    -5.382     0.001     (0)  
-   CaHCO2[18O]+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-[18O](0)     6.702e-017
-   O[18O]         6.689e-017  6.700e-017   -16.175   -16.174     0.001     (0)  
-   [18O]2         6.673e-020  6.684e-020   -19.176   -19.175     0.001     (0)  
-
-------------------------------Saturation indices-------------------------------
-
-	Phase               SI   log IAP   log K(298 K,   1 atm)
-
-	[13C][18O]2(g)   -8.86    -10.36   -1.50  [13C][18O]2
-	[13C]H4(g)     -122.32   -125.18   -2.86  [13C]H4
-	[13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
-	[13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
-	[14C][18O]2(g)  -19.07    -20.57   -1.50  [14C][18O]2
-	[14C]H4(g)     -132.53   -135.39   -2.86  [14C]H4
-	[14C]O2(g)      -13.70    -15.17   -1.47  [14C]O2
-	[14C]O[18O](g)  -16.08    -17.87   -1.79  [14C]O[18O]
-	[18O]2(g)       -16.88    -19.17   -2.29  [18O]2
-	C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
-	Ca[13C][18O]3(s) -10.03     -1.87    8.16  Ca[13C][18O]3
-	Ca[13C]O2[18O](s)  -4.17      3.53    7.71  Ca[13C]O2[18O]
-	Ca[13C]O3(s)     -1.96      6.23    8.20  Ca[13C]O3
-	Ca[13C]O[18O]2(s)  -6.86      0.83    7.69  Ca[13C]O[18O]2
-	Ca[14C][18O]3(s) -20.23    -12.07    8.15  Ca[14C][18O]3
-	Ca[14C]O2[18O](s) -14.38     -6.67    7.70  Ca[14C]O2[18O]
-	Ca[14C]O3(s)    -12.17     -3.97    8.19  Ca[14C]O3
-	Ca[14C]O[18O]2(s) -17.06     -9.37    7.69  Ca[14C]O[18O]2
-	CaC[18O]3(s)     -8.07      0.09    8.16  CaC[18O]3
-	CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
-	CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
-	Calcite          -0.01     -8.49   -8.48  CaCO3
-	CH4(g)         -120.36   -123.22   -2.86  CH4
-	CO2(g)           -1.53     -3.00   -1.47  CO2
-	CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-	H2(g)           -36.15    -39.30   -3.15  H2
-	H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
-	H2O(g)           -1.51     -0.00    1.51  H2O
-	O2(g)           -10.88    -13.77   -2.89  O2
-	O[18O](g)       -13.58    -16.47   -2.89  O[18O]
-
-
-Reaction step 6.
-
-Using solution 1.	
-Using solid solution assemblage 1.	With [14C]
-Using reaction 1.	
-
-Reaction 1.	
-
-	 5.000e-004 moles of the following reaction have been added:
-
-	                 Relative
-	Reactant            moles
-
-	CaCO2[18O](s)        0.00608
-	CaCO[18O]2(s)        0.00001
-	CaC[18O]3(s)         0.00000
-	Ca[13C]O2[18O](s)      0.00007
-	Ca[13C]O3(s)         0.01101
-	Ca[13C]O[18O]2(s)      0.00000
-	Ca[13C][18O]3(s)      0.00000
-	Calcite              0.98283
-
-	                 Relative
-	Element             moles
-	C                    0.98893
-	Ca                   1.00000
-	O                    2.99384
-	[13C]                0.01108
-	[18O]                0.00618
-
-----------------------------------User print-----------------------------------
-
-Calcite added:             6  3.0000e-003  5.0000e-004 
-
---------------------------------Solid solutions--------------------------------
-
-
-Solid solution                Component        Moles  Delta moles   Mole fract
-
-Calcite                                    5.56e-004
-                                Calcite    5.47e-004    4.91e-004    9.83e-001
-                          CaCO2[18O](s)    3.37e-006    3.03e-006    6.05e-003
-                          CaCO[18O]2(s)    6.91e-009    6.21e-009    1.24e-005
-                           CaC[18O]3(s)    4.73e-012    4.25e-012    8.50e-009
-                           Ca[13C]O3(s)    6.05e-006    5.44e-006    1.09e-002
-                      Ca[13C]O2[18O](s)    3.73e-008    3.35e-008    6.70e-005
-                      Ca[13C]O[18O]2(s)    7.65e-011    6.88e-011    1.38e-007
-                       Ca[13C][18O]3(s)    5.24e-014    4.71e-014    9.42e-011
-                           Ca[14C]O3(s)    3.49e-016    3.11e-016    6.29e-013
-                      Ca[14C]O2[18O](s)    2.15e-018    1.92e-018    3.87e-015
-                      Ca[14C]O[18O]2(s)    4.42e-021    3.93e-021    7.94e-018
-                       Ca[14C][18O]3(s)    3.02e-024    2.69e-024    5.44e-021
-
---------------------------------Isotope Ratios---------------------------------
-
-            Isotope Ratio	       Ratio	    Input Units
-
-     R(18O)              	1.99518e-003	        -4.9954  permil    
-     R(13C)              	1.10383e-002	        -12.693  permil    
-     R(14C)              	6.34987e-013	         54.001  pmc       
-     R(18O) H2O(l)       	1.99518e-003	        -4.9969  permil    
-     R(18O) OH-          	1.92121e-003	        -41.884  permil    
-     R(18O) H3O+         	2.04132e-003	         18.011  permil    
-     R(18O) O2(aq)       	1.99518e-003	        -4.9969  permil    
-     R(13C) CO2(aq)      	1.09593e-002	        -19.759  permil    
-     R(14C) CO2(aq)      	6.25925e-013	          53.23  pmc       
-     R(18O) CO2(aq)      	2.07915e-003	         36.877  permil    
-     R(18O) HCO3-        	1.99518e-003	        -4.9969  permil    
-     R(13C) HCO3-        	1.10546e-002	        -11.231  permil    
-     R(14C) HCO3-        	6.36863e-013	          54.16  pmc       
-     R(18O) CO3-2        	1.99518e-003	        -4.9969  permil    
-     R(13C) CO3-2        	1.10388e-002	         -12.65  permil    
-     R(14C) CO3-2        	6.35036e-013	         54.005  pmc       
-     R(18O) Calcite      	2.05262e-003	         23.649  permil    
-     R(13C) Calcite      	1.10765e-002	        -9.2726  permil    
-     R(14C) Calcite      	6.39388e-013	         54.375  pmc       
-
---------------------------------Isotope Alphas---------------------------------
-
-                                                              1000ln(Alpha)
-                                                         ----------------------
-     Isotope Ratio                   Solution alpha      Solution        25.0 C
-
-Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
-Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
-Alpha 18O O2(aq)/H2O(l)                           1  -2.2656e-009             0
-Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1  -3.2196e-012             0
-Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
-Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1  -1.6852e-009             0
-Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
-Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
-Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
-Alpha 13C Calcite/CO2(aq)                    1.0107        10.641        10.641
-Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	C                5.841e-003  5.823e-003
-	Ca               2.451e-003  2.444e-003
-	[13C]            6.447e-005  6.428e-005
-	[14C]            3.709e-015  3.698e-015
-	[18O]            1.109e-001  1.106e-001
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   6.989      Charge balance
-                                       pe  =  11.127      Adjusted to redox equilibrium
-                        Activity of water  =   0.998
-                           Ionic strength  =  7.138e-003
-                       Mass of water (kg)  =  9.971e-001
-                 Total alkalinity (eq/kg)  =  4.902e-003
-                       Total CO2 (mol/kg)  =  5.841e-003
-                      Temperature (deg C)  =  25.00
-                  Electrical balance (eq)  = -4.790e-015
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =   6
-                                  Total H  = 1.110126e+002
-                                  Total O  = 5.540996e+001
-
-----------------------------Distribution of species----------------------------
-
-                                               Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
-
-   H3O+           1.111e-007  1.027e-007    -6.954    -6.989    -0.034     (0)  
-   OH-            1.063e-007  9.713e-008    -6.973    -7.013    -0.039     (0)  
-   H2O            5.556e+001  9.980e-001     1.745    -0.001     0.000     18.07
-C(-4)        0.000e+000
-   CH4            0.000e+000  0.000e+000  -123.529  -123.528     0.001     (0)  
-C(4)         5.841e-003
-   HCO3-          4.704e-003  4.304e-003    -2.328    -2.366    -0.039     (0)  
-   CO2            9.959e-004  9.975e-004    -3.002    -3.001     0.001     (0)  
-   CaHCO3+        9.933e-005  9.112e-005    -4.003    -4.040    -0.037     (0)  
-   HCO[18O]O-     9.385e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   HCO2[18O]-     9.385e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   HC[18O]O2-     9.385e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   CaCO3          5.461e-006  5.470e-006    -5.263    -5.262     0.001     (0)  
-   CO[18O]        4.141e-006  4.148e-006    -5.383    -5.382     0.001     (0)  
-   CO3-2          2.801e-006  1.963e-006    -5.553    -5.707    -0.155     (0)  
-   CaHCO2[18O]+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaCO2[18O]     3.269e-008  3.274e-008    -7.486    -7.485     0.001     (0)  
-   HC[18O]O[18O]-  1.873e-008  1.713e-008    -7.728    -7.766    -0.039     (0)  
-   HCO[18O]2-     1.873e-008  1.713e-008    -7.728    -7.766    -0.039     (0)  
-   HC[18O]2O-     1.873e-008  1.713e-008    -7.728    -7.766    -0.039     (0)  
-   CO2[18O]-2     1.677e-008  1.175e-008    -7.776    -7.930    -0.155     (0)  
-Ca           2.451e-003
-   Ca+2           2.345e-003  1.659e-003    -2.630    -2.780    -0.150     (0)  
-   CaHCO3+        9.933e-005  9.112e-005    -4.003    -4.040    -0.037     (0)  
-   CaCO3          5.461e-006  5.470e-006    -5.263    -5.262     0.001     (0)  
-   CaH[13C]O3+    1.098e-006  1.007e-006    -5.959    -5.997    -0.037     (0)  
-   CaHCO2[18O]+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   Ca[13C]O3      6.028e-008  6.038e-008    -7.220    -7.219     0.001     (0)  
-   CaCO2[18O]     3.269e-008  3.274e-008    -7.486    -7.485     0.001     (0)  
-H(0)         8.327e-040
-   H2             4.163e-040  4.170e-040   -39.381   -39.380     0.001     (0)  
-O(0)         4.786e-014
-   O2             2.383e-014  2.387e-014   -13.623   -13.622     0.001     (0)  
-   O[18O]         9.511e-017  9.526e-017   -16.022   -16.021     0.001     (0)  
-[13C](-4)    0.000e+000
-   [13C]H4        0.000e+000  0.000e+000  -125.489  -125.489     0.001     (0)  
-[13C](4)     6.447e-005
-   H[13C]O3-      5.200e-005  4.757e-005    -4.284    -4.323    -0.039     (0)  
-   [13C]O2        1.091e-005  1.093e-005    -4.962    -4.961     0.001     (0)  
-   CaH[13C]O3+    1.098e-006  1.007e-006    -5.959    -5.997    -0.037     (0)  
-   H[13C]O[18O]O-  1.038e-007  9.492e-008    -6.984    -7.023    -0.039     (0)  
-   H[13C]O2[18O]-  1.038e-007  9.492e-008    -6.984    -7.023    -0.039     (0)  
-   H[13C][18O]O2-  1.038e-007  9.492e-008    -6.984    -7.023    -0.039     (0)  
-   Ca[13C]O3      6.028e-008  6.038e-008    -7.220    -7.219     0.001     (0)  
-   [13C]O[18O]    4.539e-008  4.546e-008    -7.343    -7.342     0.001     (0)  
-   [13C]O3-2      3.092e-008  2.166e-008    -7.510    -7.664    -0.155     (0)  
-   CaH[13C]O2[18O]+  2.191e-009  2.010e-009    -8.659    -8.697    -0.037     (0)  
-   CaH[13C]O[18O]O+  2.191e-009  2.010e-009    -8.659    -8.697    -0.037     (0)  
-   CaH[13C][18O]O2+  2.191e-009  2.010e-009    -8.659    -8.697    -0.037     (0)  
-   Ca[13C]O2[18O]  3.608e-010  3.614e-010    -9.443    -9.442     0.001     (0)  
-   H[13C][18O]O[18O]-  2.070e-010  1.894e-010    -9.684    -9.723    -0.039     (0)  
-   H[13C][18O]2O-  2.070e-010  1.894e-010    -9.684    -9.723    -0.039     (0)  
-   H[13C]O[18O]2-  2.070e-010  1.894e-010    -9.684    -9.723    -0.039     (0)  
-   [13C]O2[18O]-2  1.851e-010  1.297e-010    -9.733    -9.887    -0.155     (0)  
-[14C](-4)    0.000e+000
-   [14C]H4        0.000e+000  0.000e+000  -135.733  -135.732     0.001     (0)  
-[14C](4)     3.709e-015
-   H[14C]O3-      2.996e-015  2.741e-015   -14.523   -14.562    -0.039     (0)  
-   [14C]O2        6.234e-016  6.244e-016   -15.205   -15.205     0.001     (0)  
-   CaH[14C]O3+    6.326e-017  5.803e-017   -16.199   -16.236    -0.037     (0)  
-   H[14C][18O]O2-  5.977e-018  5.468e-018   -17.224   -17.262    -0.039     (0)  
-   H[14C]O[18O]O-  5.977e-018  5.468e-018   -17.224   -17.262    -0.039     (0)  
-   H[14C]O2[18O]-  5.977e-018  5.468e-018   -17.224   -17.262    -0.039     (0)  
-   Ca[14C]O3      3.468e-018  3.474e-018   -17.460   -17.459     0.001     (0)  
-   [14C]O[18O]    2.592e-018  2.596e-018   -17.586   -17.586     0.001     (0)  
-   [14C]O3-2      1.779e-018  1.246e-018   -17.750   -17.904    -0.155     (0)  
-   CaH[14C]O2[18O]+  1.262e-019  1.158e-019   -18.899   -18.936    -0.037     (0)  
-   CaH[14C][18O]O2+  1.262e-019  1.158e-019   -18.899   -18.936    -0.037     (0)  
-   CaH[14C]O[18O]O+  1.262e-019  1.158e-019   -18.899   -18.936    -0.037     (0)  
-   Ca[14C]O2[18O]  2.076e-020  2.079e-020   -19.683   -19.682     0.001     (0)  
-   H[14C][18O]2O-  1.193e-020  1.091e-020   -19.924   -19.962    -0.039     (0)  
-   H[14C][18O]O[18O]-  1.193e-020  1.091e-020   -19.924   -19.962    -0.039     (0)  
-   H[14C]O[18O]2-  1.193e-020  1.091e-020   -19.924   -19.962    -0.039     (0)  
-   [14C]O2[18O]-2  1.065e-020  7.460e-021   -19.973   -20.127    -0.155     (0)  
-[18O](-2)    1.109e-001
-   H2[18O]        1.108e-001  1.991e-003    -0.955    -2.701    -1.746     (0)  
-   HCO2[18O]-     9.385e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   HC[18O]O2-     9.385e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-     9.385e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   CO[18O]        4.141e-006  4.148e-006    -5.383    -5.382     0.001     (0)  
-   CaHCO2[18O]+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-[18O](0)     9.530e-017
-   O[18O]         9.511e-017  9.526e-017   -16.022   -16.021     0.001     (0)  
-   [18O]2         9.488e-020  9.503e-020   -19.023   -19.022     0.001     (0)  
-
-------------------------------Saturation indices-------------------------------
-
-	Phase               SI   log IAP   log K(298 K,   1 atm)
-
-	[13C][18O]2(g)   -8.86    -10.36   -1.50  [13C][18O]2
-	[13C]H4(g)     -122.63   -125.49   -2.86  [13C]H4
-	[13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
-	[13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
-	[14C][18O]2(g)  -19.10    -20.60   -1.50  [14C][18O]2
-	[14C]H4(g)     -132.87   -135.73   -2.86  [14C]H4
-	[14C]O2(g)      -13.74    -15.20   -1.47  [14C]O2
-	[14C]O[18O](g)  -16.12    -17.90   -1.79  [14C]O[18O]
-	[18O]2(g)       -16.73    -19.02   -2.29  [18O]2
-	C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
-	Ca[13C][18O]3(s) -10.03     -1.87    8.16  Ca[13C][18O]3
-	Ca[13C]O2[18O](s)  -4.17      3.53    7.71  Ca[13C]O2[18O]
-	Ca[13C]O3(s)     -1.96      6.23    8.20  Ca[13C]O3
-	Ca[13C]O[18O]2(s)  -6.86      0.83    7.69  Ca[13C]O[18O]2
-	Ca[14C][18O]3(s) -20.26    -12.11    8.15  Ca[14C][18O]3
-	Ca[14C]O2[18O](s) -14.41     -6.71    7.70  Ca[14C]O2[18O]
-	Ca[14C]O3(s)    -12.20     -4.01    8.19  Ca[14C]O3
-	Ca[14C]O[18O]2(s) -17.10     -9.41    7.69  Ca[14C]O[18O]2
-	CaC[18O]3(s)     -8.07      0.09    8.16  CaC[18O]3
-	CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
-	CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
-	Calcite          -0.01     -8.49   -8.48  CaCO3
-	CH4(g)         -120.67   -123.53   -2.86  CH4
-	CO2(g)           -1.53     -3.00   -1.47  CO2
-	CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-	H2(g)           -36.23    -39.38   -3.15  H2
-	H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
-	H2O(g)           -1.51     -0.00    1.51  H2O
-	O2(g)           -10.73    -13.62   -2.89  O2
-	O[18O](g)       -13.43    -16.32   -2.89  O[18O]
-
-
-Reaction step 7.
-
-Using solution 1.	
-Using solid solution assemblage 1.	With [14C]
-Using reaction 1.	
-
-Reaction 1.	
-
-	 5.000e-004 moles of the following reaction have been added:
-
-	                 Relative
-	Reactant            moles
-
-	CaCO2[18O](s)        0.00608
-	CaCO[18O]2(s)        0.00001
-	CaC[18O]3(s)         0.00000
-	Ca[13C]O2[18O](s)      0.00007
-	Ca[13C]O3(s)         0.01101
-	Ca[13C]O[18O]2(s)      0.00000
-	Ca[13C][18O]3(s)      0.00000
-	Calcite              0.98283
-
-	                 Relative
-	Element             moles
-	C                    0.98893
-	Ca                   1.00000
-	O                    2.99384
-	[13C]                0.01108
-	[18O]                0.00618
-
-----------------------------------User print-----------------------------------
-
-Calcite added:             7  3.5000e-003  5.0000e-004 
-
---------------------------------Solid solutions--------------------------------
-
-
-Solid solution                Component        Moles  Delta moles   Mole fract
-
-Calcite                                    1.06e-003
-                                Calcite    1.04e-003    4.91e-004    9.83e-001
-                          CaCO2[18O](s)    6.39e-006    3.03e-006    6.05e-003
-                          CaCO[18O]2(s)    1.31e-008    6.21e-009    1.24e-005
-                           CaC[18O]3(s)    8.98e-012    4.25e-012    8.50e-009
-                           Ca[13C]O3(s)    1.15e-005    5.45e-006    1.09e-002
-                      Ca[13C]O2[18O](s)    7.09e-008    3.36e-008    6.71e-005
-                      Ca[13C]O[18O]2(s)    1.45e-010    6.89e-011    1.38e-007
-                       Ca[13C][18O]3(s)    9.95e-014    4.72e-014    9.42e-011
-                           Ca[14C]O3(s)    6.16e-016    2.66e-016    5.83e-013
-                      Ca[14C]O2[18O](s)    3.79e-018    1.64e-018    3.59e-015
-                      Ca[14C]O[18O]2(s)    7.78e-021    3.36e-021    7.37e-018
-                       Ca[14C][18O]3(s)    5.32e-024    2.30e-024    5.04e-021
-
---------------------------------Isotope Ratios---------------------------------
-
-            Isotope Ratio	       Ratio	    Input Units
-
-     R(18O)              	1.99518e-003	        -4.9952  permil    
-     R(13C)              	1.10474e-002	        -11.877  permil    
-     R(14C)              	5.89002e-013	          50.09  pmc       
-     R(18O) H2O(l)       	1.99518e-003	        -4.9968  permil    
-     R(18O) OH-          	1.92121e-003	        -41.884  permil    
-     R(18O) H3O+         	2.04132e-003	         18.011  permil    
-     R(18O) O2(aq)       	1.99518e-003	        -4.9968  permil    
-     R(13C) CO2(aq)      	1.09684e-002	        -18.949  permil    
-     R(14C) CO2(aq)      	5.80595e-013	         49.375  pmc       
-     R(18O) CO2(aq)      	2.07915e-003	         36.877  permil    
-     R(18O) HCO3-        	1.99518e-003	        -4.9968  permil    
-     R(13C) HCO3-        	1.10638e-002	        -10.413  permil    
-     R(14C) HCO3-        	5.90741e-013	         50.238  pmc       
-     R(18O) CO3-2        	1.99518e-003	        -4.9968  permil    
-     R(13C) CO3-2        	1.10479e-002	        -11.834  permil    
-     R(14C) CO3-2        	5.89047e-013	         50.094  pmc       
-     R(18O) Calcite      	2.05262e-003	         23.649  permil    
-     R(13C) Calcite      	1.10857e-002	        -8.4535  permil    
-     R(14C) Calcite      	5.93084e-013	         50.437  pmc       
-
---------------------------------Isotope Alphas---------------------------------
-
-                                                              1000ln(Alpha)
-                                                         ----------------------
-     Isotope Ratio                   Solution alpha      Solution        25.0 C
-
-Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
-Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
-Alpha 18O O2(aq)/H2O(l)                           1  -2.2364e-009             0
-Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1  -6.5503e-012             0
-Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
-Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1  -1.5794e-009             0
-Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
-Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
-Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
-Alpha 13C Calcite/CO2(aq)                    1.0107        10.641        10.641
-Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	C                5.840e-003  5.823e-003
-	Ca               2.451e-003  2.444e-003
-	[13C]            6.452e-005  6.433e-005
-	[14C]            3.440e-015  3.430e-015
-	[18O]            1.109e-001  1.106e-001
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   6.989      Charge balance
-                                       pe  =  11.169      Adjusted to redox equilibrium
-                        Activity of water  =   0.998
-                           Ionic strength  =  7.138e-003
-                       Mass of water (kg)  =  9.971e-001
-                 Total alkalinity (eq/kg)  =  4.902e-003
-                       Total CO2 (mol/kg)  =  5.840e-003
-                      Temperature (deg C)  =  25.00
-                  Electrical balance (eq)  = -4.806e-015
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =   8
-                                  Total H  = 1.110126e+002
-                                  Total O  = 5.540996e+001
-
-----------------------------Distribution of species----------------------------
-
-                                               Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
-
-   H3O+           1.111e-007  1.027e-007    -6.954    -6.989    -0.034     (0)  
-   OH-            1.063e-007  9.713e-008    -6.973    -7.013    -0.039     (0)  
-   H2O            5.556e+001  9.980e-001     1.745    -0.001     0.000     18.07
-C(-4)        0.000e+000
-   CH4            0.000e+000  0.000e+000  -123.866  -123.865     0.001     (0)  
-C(4)         5.840e-003
-   HCO3-          4.704e-003  4.304e-003    -2.328    -2.366    -0.039     (0)  
-   CO2            9.959e-004  9.975e-004    -3.002    -3.001     0.001     (0)  
-   CaHCO3+        9.933e-005  9.112e-005    -4.003    -4.040    -0.037     (0)  
-   HCO2[18O]-     9.385e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   HC[18O]O2-     9.385e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-     9.385e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   CaCO3          5.461e-006  5.470e-006    -5.263    -5.262     0.001     (0)  
-   CO[18O]        4.141e-006  4.148e-006    -5.383    -5.382     0.001     (0)  
-   CO3-2          2.801e-006  1.963e-006    -5.553    -5.707    -0.155     (0)  
-   CaHCO2[18O]+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaCO2[18O]     3.269e-008  3.274e-008    -7.486    -7.485     0.001     (0)  
-   HC[18O]O[18O]-  1.873e-008  1.713e-008    -7.728    -7.766    -0.039     (0)  
-   HCO[18O]2-     1.873e-008  1.713e-008    -7.728    -7.766    -0.039     (0)  
-   HC[18O]2O-     1.873e-008  1.713e-008    -7.728    -7.766    -0.039     (0)  
-   CO2[18O]-2     1.677e-008  1.175e-008    -7.776    -7.930    -0.155     (0)  
-Ca           2.451e-003
-   Ca+2           2.345e-003  1.659e-003    -2.630    -2.780    -0.150     (0)  
-   CaHCO3+        9.933e-005  9.112e-005    -4.003    -4.040    -0.037     (0)  
-   CaCO3          5.461e-006  5.470e-006    -5.263    -5.262     0.001     (0)  
-   CaH[13C]O3+    1.099e-006  1.008e-006    -5.959    -5.996    -0.037     (0)  
-   CaHCO2[18O]+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   Ca[13C]O3      6.033e-008  6.043e-008    -7.219    -7.219     0.001     (0)  
-   CaCO2[18O]     3.269e-008  3.274e-008    -7.486    -7.485     0.001     (0)  
-H(0)         6.860e-040
-   H2             3.430e-040  3.436e-040   -39.465   -39.464     0.001     (0)  
-O(0)         7.050e-014
-   O2             3.511e-014  3.517e-014   -13.455   -13.454     0.001     (0)  
-   O[18O]         1.401e-016  1.403e-016   -15.854   -15.853     0.001     (0)  
-[13C](-4)    0.000e+000
-   [13C]H4        0.000e+000  0.000e+000  -125.825  -125.825     0.001     (0)  
-[13C](4)     6.452e-005
-   H[13C]O3-      5.204e-005  4.761e-005    -4.284    -4.322    -0.039     (0)  
-   [13C]O2        1.092e-005  1.094e-005    -4.962    -4.961     0.001     (0)  
-   CaH[13C]O3+    1.099e-006  1.008e-006    -5.959    -5.996    -0.037     (0)  
-   H[13C]O2[18O]-  1.038e-007  9.500e-008    -6.984    -7.022    -0.039     (0)  
-   H[13C][18O]O2-  1.038e-007  9.500e-008    -6.984    -7.022    -0.039     (0)  
-   H[13C]O[18O]O-  1.038e-007  9.500e-008    -6.984    -7.022    -0.039     (0)  
-   Ca[13C]O3      6.033e-008  6.043e-008    -7.219    -7.219     0.001     (0)  
-   [13C]O[18O]    4.542e-008  4.550e-008    -7.343    -7.342     0.001     (0)  
-   [13C]O3-2      3.095e-008  2.168e-008    -7.509    -7.664    -0.155     (0)  
-   CaH[13C]O[18O]O+  2.193e-009  2.011e-009    -8.659    -8.696    -0.037     (0)  
-   CaH[13C][18O]O2+  2.193e-009  2.011e-009    -8.659    -8.696    -0.037     (0)  
-   CaH[13C]O2[18O]+  2.193e-009  2.011e-009    -8.659    -8.696    -0.037     (0)  
-   Ca[13C]O2[18O]  3.611e-010  3.617e-010    -9.442    -9.442     0.001     (0)  
-   H[13C][18O]O[18O]-  2.072e-010  1.895e-010    -9.684    -9.722    -0.039     (0)  
-   H[13C][18O]2O-  2.072e-010  1.895e-010    -9.684    -9.722    -0.039     (0)  
-   H[13C]O[18O]2-  2.072e-010  1.895e-010    -9.684    -9.722    -0.039     (0)  
-   [13C]O2[18O]-2  1.853e-010  1.298e-010    -9.732    -9.887    -0.155     (0)  
-[14C](-4)    0.000e+000
-   [14C]H4        0.000e+000  0.000e+000  -136.102  -136.101     0.001     (0)  
-[14C](4)     3.440e-015
-   H[14C]O3-      2.779e-015  2.542e-015   -14.556   -14.595    -0.039     (0)  
-   [14C]O2        5.782e-016  5.792e-016   -15.238   -15.237     0.001     (0)  
-   CaH[14C]O3+    5.868e-017  5.383e-017   -16.232   -16.269    -0.037     (0)  
-   H[14C][18O]O2-  5.544e-018  5.072e-018   -17.256   -17.295    -0.039     (0)  
-   H[14C]O[18O]O-  5.544e-018  5.072e-018   -17.256   -17.295    -0.039     (0)  
-   H[14C]O2[18O]-  5.544e-018  5.072e-018   -17.256   -17.295    -0.039     (0)  
-   Ca[14C]O3      3.217e-018  3.222e-018   -17.493   -17.492     0.001     (0)  
-   [14C]O[18O]    2.404e-018  2.408e-018   -17.619   -17.618     0.001     (0)  
-   [14C]O3-2      1.650e-018  1.156e-018   -17.782   -17.937    -0.155     (0)  
-   CaH[14C]O2[18O]+  1.171e-019  1.074e-019   -18.932   -18.969    -0.037     (0)  
-   CaH[14C][18O]O2+  1.171e-019  1.074e-019   -18.932   -18.969    -0.037     (0)  
-   CaH[14C]O[18O]O+  1.171e-019  1.074e-019   -18.932   -18.969    -0.037     (0)  
-   Ca[14C]O2[18O]  1.925e-020  1.929e-020   -19.715   -19.715     0.001     (0)  
-   H[14C][18O]O[18O]-  1.106e-020  1.012e-020   -19.956   -19.995    -0.039     (0)  
-   H[14C]O[18O]2-  1.106e-020  1.012e-020   -19.956   -19.995    -0.039     (0)  
-   H[14C][18O]2O-  1.106e-020  1.012e-020   -19.956   -19.995    -0.039     (0)  
-   [14C]O2[18O]-2  9.877e-021  6.919e-021   -20.005   -20.160    -0.155     (0)  
-[18O](-2)    1.109e-001
-   H2[18O]        1.108e-001  1.991e-003    -0.955    -2.701    -1.746     (0)  
-   HCO2[18O]-     9.385e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   HC[18O]O2-     9.385e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-     9.385e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   CO[18O]        4.141e-006  4.148e-006    -5.383    -5.382     0.001     (0)  
-   CaHCO2[18O]+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-[18O](0)     1.404e-016
-   O[18O]         1.401e-016  1.403e-016   -15.854   -15.853     0.001     (0)  
-   [18O]2         1.398e-019  1.400e-019   -18.855   -18.854     0.001     (0)  
-
-------------------------------Saturation indices-------------------------------
-
-	Phase               SI   log IAP   log K(298 K,   1 atm)
-
-	[13C][18O]2(g)   -8.86    -10.36   -1.50  [13C][18O]2
-	[13C]H4(g)     -122.96   -125.82   -2.86  [13C]H4
-	[13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
-	[13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
-	[14C][18O]2(g)  -19.13    -20.64   -1.50  [14C][18O]2
-	[14C]H4(g)     -133.24   -136.10   -2.86  [14C]H4
-	[14C]O2(g)      -13.77    -15.24   -1.47  [14C]O2
-	[14C]O[18O](g)  -16.15    -17.94   -1.79  [14C]O[18O]
-	[18O]2(g)       -16.56    -18.85   -2.29  [18O]2
-	C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
-	Ca[13C][18O]3(s) -10.03     -1.87    8.16  Ca[13C][18O]3
-	Ca[13C]O2[18O](s)  -4.17      3.53    7.71  Ca[13C]O2[18O]
-	Ca[13C]O3(s)     -1.96      6.23    8.20  Ca[13C]O3
-	Ca[13C]O[18O]2(s)  -6.86      0.83    7.69  Ca[13C]O[18O]2
-	Ca[14C][18O]3(s) -20.30    -12.14    8.15  Ca[14C][18O]3
-	Ca[14C]O2[18O](s) -14.44     -6.74    7.70  Ca[14C]O2[18O]
-	Ca[14C]O3(s)    -12.23     -4.04    8.19  Ca[14C]O3
-	Ca[14C]O[18O]2(s) -17.13     -9.44    7.69  Ca[14C]O[18O]2
-	CaC[18O]3(s)     -8.07      0.09    8.16  CaC[18O]3
-	CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
-	CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
-	Calcite          -0.01     -8.49   -8.48  CaCO3
-	CH4(g)         -121.00   -123.86   -2.86  CH4
-	CO2(g)           -1.53     -3.00   -1.47  CO2
-	CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-	H2(g)           -36.31    -39.46   -3.15  H2
-	H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
-	H2O(g)           -1.51     -0.00    1.51  H2O
-	O2(g)           -10.56    -13.45   -2.89  O2
-	O[18O](g)       -13.26    -16.15   -2.89  O[18O]
-
-
-Reaction step 8.
-
-Using solution 1.	
-Using solid solution assemblage 1.	With [14C]
-Using reaction 1.	
-
-Reaction 1.	
-
-	 5.000e-004 moles of the following reaction have been added:
-
-	                 Relative
-	Reactant            moles
-
-	CaCO2[18O](s)        0.00608
-	CaCO[18O]2(s)        0.00001
-	CaC[18O]3(s)         0.00000
-	Ca[13C]O2[18O](s)      0.00007
-	Ca[13C]O3(s)         0.01101
-	Ca[13C]O[18O]2(s)      0.00000
-	Ca[13C][18O]3(s)      0.00000
-	Calcite              0.98283
-
-	                 Relative
-	Element             moles
-	C                    0.98893
-	Ca                   1.00000
-	O                    2.99384
-	[13C]                0.01108
-	[18O]                0.00618
-
-----------------------------------User print-----------------------------------
-
-Calcite added:             8  4.0000e-003  5.0000e-004 
-
---------------------------------Solid solutions--------------------------------
-
-
-Solid solution                Component        Moles  Delta moles   Mole fract
-
-Calcite                                    1.56e-003
-                                Calcite    1.53e-003    4.91e-004    9.83e-001
-                          CaCO2[18O](s)    9.42e-006    3.03e-006    6.05e-003
-                          CaCO[18O]2(s)    1.93e-008    6.21e-009    1.24e-005
-                           CaC[18O]3(s)    1.32e-011    4.25e-012    8.50e-009
-                           Ca[13C]O3(s)    1.70e-005    5.46e-006    1.09e-002
-                      Ca[13C]O2[18O](s)    1.04e-007    3.36e-008    6.71e-005
-                      Ca[13C]O[18O]2(s)    2.14e-010    6.90e-011    1.38e-007
-                       Ca[13C][18O]3(s)    1.47e-013    4.72e-014    9.43e-011
-                           Ca[14C]O3(s)    8.46e-016    2.30e-016    5.44e-013
-                      Ca[14C]O2[18O](s)    5.21e-018    1.42e-018    3.35e-015
-                      Ca[14C]O[18O]2(s)    1.07e-020    2.91e-021    6.87e-018
-                       Ca[14C][18O]3(s)    7.32e-024    1.99e-024    4.70e-021
-
---------------------------------Isotope Ratios---------------------------------
-
-            Isotope Ratio	       Ratio	    Input Units
-
-     R(18O)              	1.99518e-003	        -4.9951  permil    
-     R(13C)              	1.10553e-002	        -11.171  permil    
-     R(14C)              	5.49227e-013	         46.707  pmc       
-     R(18O) H2O(l)       	1.99518e-003	        -4.9966  permil    
-     R(18O) OH-          	1.92121e-003	        -41.884  permil    
-     R(18O) H3O+         	2.04132e-003	         18.011  permil    
-     R(18O) O2(aq)       	1.99518e-003	        -4.9966  permil    
-     R(13C) CO2(aq)      	1.09762e-002	        -18.247  permil    
-     R(14C) CO2(aq)      	5.41388e-013	         46.041  pmc       
-     R(18O) CO2(aq)      	2.07915e-003	         36.877  permil    
-     R(18O) HCO3-        	1.99518e-003	        -4.9966  permil    
-     R(13C) HCO3-        	1.10717e-002	        -9.7061  permil    
-     R(14C) HCO3-        	5.50849e-013	         46.845  pmc       
-     R(18O) CO3-2        	1.99518e-003	        -4.9966  permil    
-     R(13C) CO3-2        	1.10558e-002	        -11.127  permil    
-     R(14C) CO3-2        	5.49269e-013	         46.711  pmc       
-     R(18O) Calcite      	2.05262e-003	          23.65  permil    
-     R(13C) Calcite      	1.10936e-002	        -7.7446  permil    
-     R(14C) Calcite      	5.53033e-013	         47.031  pmc       
-
---------------------------------Isotope Alphas---------------------------------
-
-                                                              1000ln(Alpha)
-                                                         ----------------------
-     Isotope Ratio                   Solution alpha      Solution        25.0 C
-
-Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
-Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
-Alpha 18O O2(aq)/H2O(l)                           1  -2.2811e-009             0
-Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1  -6.3283e-012             0
-Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
-Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1  -1.6763e-009             0
-Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
-Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
-Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
-Alpha 13C Calcite/CO2(aq)                    1.0107        10.641        10.641
-Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	C                5.840e-003  5.823e-003
-	Ca               2.451e-003  2.444e-003
-	[13C]            6.457e-005  6.438e-005
-	[14C]            3.208e-015  3.198e-015
-	[18O]            1.109e-001  1.106e-001
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   6.989      Charge balance
-                                       pe  =  11.196      Adjusted to redox equilibrium
-                        Activity of water  =   0.998
-                           Ionic strength  =  7.138e-003
-                       Mass of water (kg)  =  9.971e-001
-                 Total alkalinity (eq/kg)  =  4.902e-003
-                       Total CO2 (mol/kg)  =  5.840e-003
-                      Temperature (deg C)  =  25.00
-                  Electrical balance (eq)  = -4.803e-015
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =   9
-                                  Total H  = 1.110126e+002
-                                  Total O  = 5.540996e+001
-
-----------------------------Distribution of species----------------------------
-
-                                               Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
-
-   H3O+           1.111e-007  1.027e-007    -6.954    -6.989    -0.034     (0)  
-   OH-            1.063e-007  9.713e-008    -6.973    -7.013    -0.039     (0)  
-   H2O            5.556e+001  9.980e-001     1.745    -0.001     0.000     18.07
-C(-4)        0.000e+000
-   CH4            0.000e+000  0.000e+000  -124.078  -124.077     0.001     (0)  
-C(4)         5.840e-003
-   HCO3-          4.704e-003  4.303e-003    -2.328    -2.366    -0.039     (0)  
-   CO2            9.959e-004  9.975e-004    -3.002    -3.001     0.001     (0)  
-   CaHCO3+        9.933e-005  9.112e-005    -4.003    -4.040    -0.037     (0)  
-   HC[18O]O2-     9.385e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-     9.385e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   HCO2[18O]-     9.385e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   CaCO3          5.461e-006  5.470e-006    -5.263    -5.262     0.001     (0)  
-   CO[18O]        4.141e-006  4.148e-006    -5.383    -5.382     0.001     (0)  
-   CO3-2          2.801e-006  1.963e-006    -5.553    -5.707    -0.155     (0)  
-   CaHCO2[18O]+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaCO2[18O]     3.269e-008  3.274e-008    -7.486    -7.485     0.001     (0)  
-   HC[18O]O[18O]-  1.873e-008  1.713e-008    -7.728    -7.766    -0.039     (0)  
-   HCO[18O]2-     1.873e-008  1.713e-008    -7.728    -7.766    -0.039     (0)  
-   HC[18O]2O-     1.873e-008  1.713e-008    -7.728    -7.766    -0.039     (0)  
-   CO2[18O]-2     1.677e-008  1.175e-008    -7.776    -7.930    -0.155     (0)  
-Ca           2.451e-003
-   Ca+2           2.345e-003  1.659e-003    -2.630    -2.780    -0.150     (0)  
-   CaHCO3+        9.933e-005  9.112e-005    -4.003    -4.040    -0.037     (0)  
-   CaCO3          5.461e-006  5.470e-006    -5.263    -5.262     0.001     (0)  
-   CaH[13C]O3+    1.100e-006  1.009e-006    -5.959    -5.996    -0.037     (0)  
-   CaHCO2[18O]+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   Ca[13C]O3      6.038e-008  6.048e-008    -7.219    -7.218     0.001     (0)  
-   CaCO2[18O]     3.269e-008  3.274e-008    -7.486    -7.485     0.001     (0)  
-H(0)         6.072e-040
-   H2             3.036e-040  3.041e-040   -39.518   -39.517     0.001     (0)  
-O(0)         9.001e-014
-   O2             4.483e-014  4.490e-014   -13.348   -13.348     0.001     (0)  
-   O[18O]         1.789e-016  1.792e-016   -15.747   -15.747     0.001     (0)  
-[13C](-4)    0.000e+000
-   [13C]H4        0.000e+000  0.000e+000  -126.037  -126.037     0.001     (0)  
-[13C](4)     6.457e-005
-   H[13C]O3-      5.208e-005  4.765e-005    -4.283    -4.322    -0.039     (0)  
-   [13C]O2        1.093e-005  1.095e-005    -4.961    -4.961     0.001     (0)  
-   CaH[13C]O3+    1.100e-006  1.009e-006    -5.959    -5.996    -0.037     (0)  
-   H[13C][18O]O2-  1.039e-007  9.506e-008    -6.983    -7.022    -0.039     (0)  
-   H[13C]O[18O]O-  1.039e-007  9.506e-008    -6.983    -7.022    -0.039     (0)  
-   H[13C]O2[18O]-  1.039e-007  9.506e-008    -6.983    -7.022    -0.039     (0)  
-   Ca[13C]O3      6.038e-008  6.048e-008    -7.219    -7.218     0.001     (0)  
-   [13C]O[18O]    4.545e-008  4.553e-008    -7.342    -7.342     0.001     (0)  
-   [13C]O3-2      3.097e-008  2.170e-008    -7.509    -7.664    -0.155     (0)  
-   CaH[13C][18O]O2+  2.194e-009  2.013e-009    -8.659    -8.696    -0.037     (0)  
-   CaH[13C]O2[18O]+  2.194e-009  2.013e-009    -8.659    -8.696    -0.037     (0)  
-   CaH[13C]O[18O]O+  2.194e-009  2.013e-009    -8.659    -8.696    -0.037     (0)  
-   Ca[13C]O2[18O]  3.614e-010  3.620e-010    -9.442    -9.441     0.001     (0)  
-   H[13C][18O]O[18O]-  2.073e-010  1.897e-010    -9.683    -9.722    -0.039     (0)  
-   H[13C][18O]2O-  2.073e-010  1.897e-010    -9.683    -9.722    -0.039     (0)  
-   H[13C]O[18O]2-  2.073e-010  1.897e-010    -9.683    -9.722    -0.039     (0)  
-   [13C]O2[18O]-2  1.854e-010  1.299e-010    -9.732    -9.886    -0.155     (0)  
-[14C](-4)    0.000e+000
-   [14C]H4        0.000e+000  0.000e+000  -136.344  -136.344     0.001     (0)  
-[14C](4)     3.208e-015
-   H[14C]O3-      2.591e-015  2.371e-015   -14.587   -14.625    -0.039     (0)  
-   [14C]O2        5.392e-016  5.401e-016   -15.268   -15.268     0.001     (0)  
-   CaH[14C]O3+    5.472e-017  5.019e-017   -16.262   -16.299    -0.037     (0)  
-   H[14C][18O]O2-  5.170e-018  4.730e-018   -17.287   -17.325    -0.039     (0)  
-   H[14C]O[18O]O-  5.170e-018  4.730e-018   -17.287   -17.325    -0.039     (0)  
-   H[14C]O2[18O]-  5.170e-018  4.730e-018   -17.287   -17.325    -0.039     (0)  
-   Ca[14C]O3      3.000e-018  3.005e-018   -17.523   -17.522     0.001     (0)  
-   [14C]O[18O]    2.242e-018  2.246e-018   -17.649   -17.649     0.001     (0)  
-   [14C]O3-2      1.539e-018  1.078e-018   -17.813   -17.967    -0.155     (0)  
-   CaH[14C]O2[18O]+  1.092e-019  1.001e-019   -18.962   -18.999    -0.037     (0)  
-   CaH[14C][18O]O2+  1.092e-019  1.001e-019   -18.962   -18.999    -0.037     (0)  
-   CaH[14C]O[18O]O+  1.092e-019  1.001e-019   -18.962   -18.999    -0.037     (0)  
-   Ca[14C]O2[18O]  1.795e-020  1.798e-020   -19.746   -19.745     0.001     (0)  
-   H[14C]O[18O]2-  1.031e-020  9.437e-021   -19.987   -20.025    -0.039     (0)  
-   H[14C][18O]2O-  1.031e-020  9.437e-021   -19.987   -20.025    -0.039     (0)  
-   H[14C][18O]O[18O]-  1.031e-020  9.437e-021   -19.987   -20.025    -0.039     (0)  
-   [14C]O2[18O]-2  9.210e-021  6.452e-021   -20.036   -20.190    -0.155     (0)  
-[18O](-2)    1.109e-001
-   H2[18O]        1.108e-001  1.991e-003    -0.955    -2.701    -1.746     (0)  
-   HCO2[18O]-     9.385e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   HC[18O]O2-     9.385e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-     9.385e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   CO[18O]        4.141e-006  4.148e-006    -5.383    -5.382     0.001     (0)  
-   CaHCO2[18O]+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-[18O](0)     1.792e-016
-   O[18O]         1.789e-016  1.792e-016   -15.747   -15.747     0.001     (0)  
-   [18O]2         1.784e-019  1.787e-019   -18.748   -18.748     0.001     (0)  
-
-------------------------------Saturation indices-------------------------------
-
-	Phase               SI   log IAP   log K(298 K,   1 atm)
-
-	[13C][18O]2(g)   -8.86    -10.36   -1.50  [13C][18O]2
-	[13C]H4(g)     -123.18   -126.04   -2.86  [13C]H4
-	[13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
-	[13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
-	[14C][18O]2(g)  -19.16    -20.67   -1.50  [14C][18O]2
-	[14C]H4(g)     -133.48   -136.34   -2.86  [14C]H4
-	[14C]O2(g)      -13.80    -15.27   -1.47  [14C]O2
-	[14C]O[18O](g)  -16.18    -17.97   -1.79  [14C]O[18O]
-	[18O]2(g)       -16.46    -18.75   -2.29  [18O]2
-	C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
-	Ca[13C][18O]3(s) -10.03     -1.87    8.16  Ca[13C][18O]3
-	Ca[13C]O2[18O](s)  -4.17      3.53    7.71  Ca[13C]O2[18O]
-	Ca[13C]O3(s)     -1.96      6.23    8.20  Ca[13C]O3
-	Ca[13C]O[18O]2(s)  -6.86      0.83    7.69  Ca[13C]O[18O]2
-	Ca[14C][18O]3(s) -20.33    -12.17    8.15  Ca[14C][18O]3
-	Ca[14C]O2[18O](s) -14.48     -6.77    7.70  Ca[14C]O2[18O]
-	Ca[14C]O3(s)    -12.26     -4.07    8.19  Ca[14C]O3
-	Ca[14C]O[18O]2(s) -17.16     -9.47    7.69  Ca[14C]O[18O]2
-	CaC[18O]3(s)     -8.07      0.09    8.16  CaC[18O]3
-	CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
-	CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
-	Calcite          -0.01     -8.49   -8.48  CaCO3
-	CH4(g)         -121.22   -124.08   -2.86  CH4
-	CO2(g)           -1.53     -3.00   -1.47  CO2
-	CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-	H2(g)           -36.37    -39.52   -3.15  H2
-	H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
-	H2O(g)           -1.51     -0.00    1.51  H2O
-	O2(g)           -10.46    -13.35   -2.89  O2
-	O[18O](g)       -13.16    -16.05   -2.89  O[18O]
-
-
-Reaction step 9.
-
-Using solution 1.	
-Using solid solution assemblage 1.	With [14C]
-Using reaction 1.	
-
-Reaction 1.	
-
-	 5.000e-004 moles of the following reaction have been added:
-
-	                 Relative
-	Reactant            moles
-
-	CaCO2[18O](s)        0.00608
-	CaCO[18O]2(s)        0.00001
-	CaC[18O]3(s)         0.00000
-	Ca[13C]O2[18O](s)      0.00007
-	Ca[13C]O3(s)         0.01101
-	Ca[13C]O[18O]2(s)      0.00000
-	Ca[13C][18O]3(s)      0.00000
-	Calcite              0.98283
-
-	                 Relative
-	Element             moles
-	C                    0.98893
-	Ca                   1.00000
-	O                    2.99384
-	[13C]                0.01108
-	[18O]                0.00618
-
-----------------------------------User print-----------------------------------
-
-Calcite added:             9  4.5000e-003  5.0000e-004 
-
---------------------------------Solid solutions--------------------------------
-
-
-Solid solution                Component        Moles  Delta moles   Mole fract
-
-Calcite                                    2.06e-003
-                                Calcite    2.02e-003    4.91e-004    9.83e-001
-                          CaCO2[18O](s)    1.24e-005    3.03e-006    6.05e-003
-                          CaCO[18O]2(s)    2.55e-008    6.21e-009    1.24e-005
-                           CaC[18O]3(s)    1.75e-011    4.25e-012    8.50e-009
-                           Ca[13C]O3(s)    2.24e-005    5.47e-006    1.09e-002
-                      Ca[13C]O2[18O](s)    1.38e-007    3.37e-008    6.72e-005
-                      Ca[13C]O[18O]2(s)    2.84e-010    6.91e-011    1.38e-007
-                       Ca[13C][18O]3(s)    1.94e-013    4.73e-014    9.44e-011
-                           Ca[14C]O3(s)    1.05e-015    2.01e-016    5.09e-013
-                      Ca[14C]O2[18O](s)    6.45e-018    1.24e-018    3.14e-015
-                      Ca[14C]O[18O]2(s)    1.32e-020    2.54e-021    6.44e-018
-                       Ca[14C][18O]3(s)    9.05e-024    1.74e-024    4.40e-021
-
---------------------------------Isotope Ratios---------------------------------
-
-            Isotope Ratio	       Ratio	    Input Units
-
-     R(18O)              	1.99518e-003	         -4.995  permil    
-     R(13C)              	1.10622e-002	        -10.553  permil    
-     R(14C)              	5.14484e-013	         43.753  pmc       
-     R(18O) H2O(l)       	1.99518e-003	        -4.9965  permil    
-     R(18O) OH-          	1.92121e-003	        -41.884  permil    
-     R(18O) H3O+         	2.04132e-003	         18.011  permil    
-     R(18O) O2(aq)       	1.99518e-003	        -4.9965  permil    
-     R(13C) CO2(aq)      	1.09830e-002	        -17.634  permil    
-     R(14C) CO2(aq)      	5.07141e-013	         43.128  pmc       
-     R(18O) CO2(aq)      	2.07915e-003	         36.877  permil    
-     R(18O) HCO3-        	1.99518e-003	        -4.9965  permil    
-     R(13C) HCO3-        	1.10786e-002	        -9.0879  permil    
-     R(14C) HCO3-        	5.16004e-013	         43.882  pmc       
-     R(18O) CO3-2        	1.99518e-003	        -4.9965  permil    
-     R(13C) CO3-2        	1.10627e-002	         -10.51  permil    
-     R(14C) CO3-2        	5.14524e-013	         43.756  pmc       
-     R(18O) Calcite      	2.05262e-003	          23.65  permil    
-     R(13C) Calcite      	1.11005e-002	        -7.1253  permil    
-     R(14C) Calcite      	5.18050e-013	         44.056  pmc       
-
---------------------------------Isotope Alphas---------------------------------
-
-                                                              1000ln(Alpha)
-                                                         ----------------------
-     Isotope Ratio                   Solution alpha      Solution        25.0 C
-
-Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
-Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
-Alpha 18O O2(aq)/H2O(l)                           1  -2.2375e-009             0
-Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1  -4.5519e-012             0
-Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
-Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1  -1.6167e-009             0
-Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
-Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
-Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
-Alpha 13C Calcite/CO2(aq)                    1.0107        10.641        10.641
-Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	C                5.840e-003  5.823e-003
-	Ca               2.451e-003  2.444e-003
-	[13C]            6.461e-005  6.442e-005
-	[14C]            3.005e-015  2.996e-015
-	[18O]            1.109e-001  1.106e-001
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   6.989      Charge balance
-                                       pe  =  11.152      Adjusted to redox equilibrium
-                        Activity of water  =   0.998
-                           Ionic strength  =  7.138e-003
-                       Mass of water (kg)  =  9.971e-001
-                 Total alkalinity (eq/kg)  =  4.902e-003
-                       Total CO2 (mol/kg)  =  5.840e-003
-                      Temperature (deg C)  =  25.00
-                  Electrical balance (eq)  = -4.790e-015
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =   9
-                                  Total H  = 1.110126e+002
-                                  Total O  = 5.540996e+001
-
-----------------------------Distribution of species----------------------------
-
-                                               Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
-
-   H3O+           1.111e-007  1.027e-007    -6.954    -6.989    -0.034     (0)  
-   OH-            1.063e-007  9.713e-008    -6.973    -7.013    -0.039     (0)  
-   H2O            5.556e+001  9.980e-001     1.745    -0.001     0.000     18.07
-C(-4)        0.000e+000
-   CH4            0.000e+000  0.000e+000  -123.731  -123.730     0.001     (0)  
-C(4)         5.840e-003
-   HCO3-          4.704e-003  4.303e-003    -2.328    -2.366    -0.039     (0)  
-   CO2            9.959e-004  9.975e-004    -3.002    -3.001     0.001     (0)  
-   CaHCO3+        9.933e-005  9.112e-005    -4.003    -4.040    -0.037     (0)  
-   HCO[18O]O-     9.385e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   HCO2[18O]-     9.385e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   HC[18O]O2-     9.385e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   CaCO3          5.461e-006  5.470e-006    -5.263    -5.262     0.001     (0)  
-   CO[18O]        4.141e-006  4.148e-006    -5.383    -5.382     0.001     (0)  
-   CO3-2          2.801e-006  1.963e-006    -5.553    -5.707    -0.155     (0)  
-   CaHCO2[18O]+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaCO2[18O]     3.269e-008  3.274e-008    -7.486    -7.485     0.001     (0)  
-   HC[18O]O[18O]-  1.872e-008  1.713e-008    -7.728    -7.766    -0.039     (0)  
-   HCO[18O]2-     1.872e-008  1.713e-008    -7.728    -7.766    -0.039     (0)  
-   HC[18O]2O-     1.872e-008  1.713e-008    -7.728    -7.766    -0.039     (0)  
-   CO2[18O]-2     1.677e-008  1.175e-008    -7.776    -7.930    -0.155     (0)  
-Ca           2.451e-003
-   Ca+2           2.345e-003  1.659e-003    -2.630    -2.780    -0.150     (0)  
-   CaHCO3+        9.933e-005  9.112e-005    -4.003    -4.040    -0.037     (0)  
-   CaCO3          5.461e-006  5.470e-006    -5.263    -5.262     0.001     (0)  
-   CaH[13C]O3+    1.100e-006  1.009e-006    -5.958    -5.996    -0.037     (0)  
-   CaHCO2[18O]+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   Ca[13C]O3      6.041e-008  6.051e-008    -7.219    -7.218     0.001     (0)  
-   CaCO2[18O]     3.269e-008  3.274e-008    -7.486    -7.485     0.001     (0)  
-H(0)         7.413e-040
-   H2             3.706e-040  3.712e-040   -39.431   -39.430     0.001     (0)  
-O(0)         6.039e-014
-   O2             3.007e-014  3.012e-014   -13.522   -13.521     0.001     (0)  
-   O[18O]         1.200e-016  1.202e-016   -15.921   -15.920     0.001     (0)  
-[13C](-4)    0.000e+000
-   [13C]H4        0.000e+000  0.000e+000  -125.690  -125.690     0.001     (0)  
-[13C](4)     6.461e-005
-   H[13C]O3-      5.211e-005  4.768e-005    -4.283    -4.322    -0.039     (0)  
-   [13C]O2        1.094e-005  1.096e-005    -4.961    -4.960     0.001     (0)  
-   CaH[13C]O3+    1.100e-006  1.009e-006    -5.958    -5.996    -0.037     (0)  
-   H[13C]O[18O]O-  1.040e-007  9.512e-008    -6.983    -7.022    -0.039     (0)  
-   H[13C]O2[18O]-  1.040e-007  9.512e-008    -6.983    -7.022    -0.039     (0)  
-   H[13C][18O]O2-  1.040e-007  9.512e-008    -6.983    -7.022    -0.039     (0)  
-   Ca[13C]O3      6.041e-008  6.051e-008    -7.219    -7.218     0.001     (0)  
-   [13C]O[18O]    4.548e-008  4.556e-008    -7.342    -7.341     0.001     (0)  
-   [13C]O3-2      3.099e-008  2.171e-008    -7.509    -7.663    -0.155     (0)  
-   CaH[13C]O2[18O]+  2.196e-009  2.014e-009    -8.658    -8.696    -0.037     (0)  
-   CaH[13C]O[18O]O+  2.196e-009  2.014e-009    -8.658    -8.696    -0.037     (0)  
-   CaH[13C][18O]O2+  2.196e-009  2.014e-009    -8.658    -8.696    -0.037     (0)  
-   Ca[13C]O2[18O]  3.616e-010  3.622e-010    -9.442    -9.441     0.001     (0)  
-   H[13C][18O]O[18O]-  2.074e-010  1.898e-010    -9.683    -9.722    -0.039     (0)  
-   H[13C][18O]2O-  2.074e-010  1.898e-010    -9.683    -9.722    -0.039     (0)  
-   H[13C]O[18O]2-  2.074e-010  1.898e-010    -9.683    -9.722    -0.039     (0)  
-   [13C]O2[18O]-2  1.855e-010  1.300e-010    -9.732    -9.886    -0.155     (0)  
-[14C](-4)    0.000e+000
-   [14C]H4        0.000e+000  0.000e+000  -136.026  -136.025     0.001     (0)  
-[14C](4)     3.005e-015
-   H[14C]O3-      2.427e-015  2.221e-015   -14.615   -14.654    -0.039     (0)  
-   [14C]O2        5.051e-016  5.059e-016   -15.297   -15.296     0.001     (0)  
-   CaH[14C]O3+    5.126e-017  4.702e-017   -16.290   -16.328    -0.037     (0)  
-   H[14C][18O]O2-  4.843e-018  4.430e-018   -17.315   -17.354    -0.039     (0)  
-   H[14C]O[18O]O-  4.843e-018  4.430e-018   -17.315   -17.354    -0.039     (0)  
-   H[14C]O2[18O]-  4.843e-018  4.430e-018   -17.315   -17.354    -0.039     (0)  
-   Ca[14C]O3      2.810e-018  2.814e-018   -17.551   -17.551     0.001     (0)  
-   [14C]O[18O]    2.100e-018  2.104e-018   -17.678   -17.677     0.001     (0)  
-   [14C]O3-2      1.441e-018  1.010e-018   -17.841   -17.996    -0.155     (0)  
-   CaH[14C]O2[18O]+  1.023e-019  9.381e-020   -18.990   -19.028    -0.037     (0)  
-   CaH[14C][18O]O2+  1.023e-019  9.381e-020   -18.990   -19.028    -0.037     (0)  
-   CaH[14C]O[18O]O+  1.023e-019  9.381e-020   -18.990   -19.028    -0.037     (0)  
-   Ca[14C]O2[18O]  1.682e-020  1.685e-020   -19.774   -19.774     0.001     (0)  
-   H[14C][18O]2O-  9.662e-021  8.840e-021   -20.015   -20.054    -0.039     (0)  
-   H[14C][18O]O[18O]-  9.662e-021  8.840e-021   -20.015   -20.054    -0.039     (0)  
-   H[14C]O[18O]2-  9.662e-021  8.840e-021   -20.015   -20.054    -0.039     (0)  
-   [14C]O2[18O]-2  8.628e-021  6.044e-021   -20.064   -20.219    -0.155     (0)  
-[18O](-2)    1.109e-001
-   H2[18O]        1.108e-001  1.991e-003    -0.955    -2.701    -1.746     (0)  
-   HCO2[18O]-     9.385e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   HC[18O]O2-     9.385e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-     9.385e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   CO[18O]        4.141e-006  4.148e-006    -5.383    -5.382     0.001     (0)  
-   CaHCO2[18O]+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-[18O](0)     1.202e-016
-   O[18O]         1.200e-016  1.202e-016   -15.921   -15.920     0.001     (0)  
-   [18O]2         1.197e-019  1.199e-019   -18.922   -18.921     0.001     (0)  
-
-------------------------------Saturation indices-------------------------------
-
-	Phase               SI   log IAP   log K(298 K,   1 atm)
-
-	[13C][18O]2(g)   -8.86    -10.36   -1.50  [13C][18O]2
-	[13C]H4(g)     -122.83   -125.69   -2.86  [13C]H4
-	[13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
-	[13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
-	[14C][18O]2(g)  -19.19    -20.70   -1.50  [14C][18O]2
-	[14C]H4(g)     -133.17   -136.03   -2.86  [14C]H4
-	[14C]O2(g)      -13.83    -15.30   -1.47  [14C]O2
-	[14C]O[18O](g)  -16.21    -18.00   -1.79  [14C]O[18O]
-	[18O]2(g)       -16.63    -18.92   -2.29  [18O]2
-	C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
-	Ca[13C][18O]3(s) -10.03     -1.87    8.16  Ca[13C][18O]3
-	Ca[13C]O2[18O](s)  -4.17      3.53    7.71  Ca[13C]O2[18O]
-	Ca[13C]O3(s)     -1.96      6.23    8.20  Ca[13C]O3
-	Ca[13C]O[18O]2(s)  -6.86      0.83    7.69  Ca[13C]O[18O]2
-	Ca[14C][18O]3(s) -20.36    -12.20    8.15  Ca[14C][18O]3
-	Ca[14C]O2[18O](s) -14.50     -6.80    7.70  Ca[14C]O2[18O]
-	Ca[14C]O3(s)    -12.29     -4.10    8.19  Ca[14C]O3
-	Ca[14C]O[18O]2(s) -17.19     -9.50    7.69  Ca[14C]O[18O]2
-	CaC[18O]3(s)     -8.07      0.09    8.16  CaC[18O]3
-	CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
-	CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
-	Calcite          -0.01     -8.49   -8.48  CaCO3
-	CH4(g)         -120.87   -123.73   -2.86  CH4
-	CO2(g)           -1.53     -3.00   -1.47  CO2
-	CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-	H2(g)           -36.28    -39.43   -3.15  H2
-	H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
-	H2O(g)           -1.51     -0.00    1.51  H2O
-	O2(g)           -10.63    -13.52   -2.89  O2
-	O[18O](g)       -13.33    -16.22   -2.89  O[18O]
-
-
-Reaction step 10.
-
-Using solution 1.	
-Using solid solution assemblage 1.	With [14C]
-Using reaction 1.	
-
-Reaction 1.	
-
-	 5.000e-004 moles of the following reaction have been added:
-
-	                 Relative
-	Reactant            moles
-
-	CaCO2[18O](s)        0.00608
-	CaCO[18O]2(s)        0.00001
-	CaC[18O]3(s)         0.00000
-	Ca[13C]O2[18O](s)      0.00007
-	Ca[13C]O3(s)         0.01101
-	Ca[13C]O[18O]2(s)      0.00000
-	Ca[13C][18O]3(s)      0.00000
-	Calcite              0.98283
-
-	                 Relative
-	Element             moles
-	C                    0.98893
-	Ca                   1.00000
-	O                    2.99384
-	[13C]                0.01108
-	[18O]                0.00618
-
-----------------------------------User print-----------------------------------
-
-Calcite added:            10  5.0000e-003  5.0000e-004 
-
---------------------------------Solid solutions--------------------------------
-
-
-Solid solution                Component        Moles  Delta moles   Mole fract
-
-Calcite                                    2.56e-003
-                                Calcite    2.51e-003    4.91e-004    9.83e-001
-                          CaCO2[18O](s)    1.55e-005    3.03e-006    6.05e-003
-                          CaCO[18O]2(s)    3.18e-008    6.21e-009    1.24e-005
-                           CaC[18O]3(s)    2.17e-011    4.25e-012    8.50e-009
-                           Ca[13C]O3(s)    2.79e-005    5.47e-006    1.09e-002
-                      Ca[13C]O2[18O](s)    1.72e-007    3.37e-008    6.72e-005
-                      Ca[13C]O[18O]2(s)    3.53e-010    6.92e-011    1.38e-007
-                       Ca[13C][18O]3(s)    2.41e-013    4.73e-014    9.44e-011
-                           Ca[14C]O3(s)    1.22e-015    1.77e-016    4.79e-013
-                      Ca[14C]O2[18O](s)    7.54e-018    1.09e-018    2.95e-015
-                      Ca[14C]O[18O]2(s)    1.55e-020    2.24e-021    6.05e-018
-                       Ca[14C][18O]3(s)    1.06e-023    1.53e-024    4.14e-021
-
---------------------------------Isotope Ratios---------------------------------
-
-            Isotope Ratio	       Ratio	    Input Units
-
-     R(18O)              	1.99518e-003	        -4.9948  permil    
-     R(13C)              	1.10683e-002	        -10.009  permil    
-     R(14C)              	4.83875e-013	          41.15  pmc       
-     R(18O) H2O(l)       	1.99518e-003	        -4.9963  permil    
-     R(18O) OH-          	1.92122e-003	        -41.883  permil    
-     R(18O) H3O+         	2.04132e-003	         18.011  permil    
-     R(18O) O2(aq)       	1.99518e-003	        -4.9963  permil    
-     R(13C) CO2(aq)      	1.09891e-002	        -17.094  permil    
-     R(14C) CO2(aq)      	4.76969e-013	         40.562  pmc       
-     R(18O) CO2(aq)      	2.07915e-003	         36.877  permil    
-     R(18O) HCO3-        	1.99518e-003	        -4.9963  permil    
-     R(13C) HCO3-        	1.10847e-002	        -8.5432  permil    
-     R(14C) HCO3-        	4.85304e-013	         41.271  pmc       
-     R(18O) CO3-2        	1.99518e-003	        -4.9963  permil    
-     R(13C) CO3-2        	1.10688e-002	         -9.966  permil    
-     R(14C) CO3-2        	4.83913e-013	         41.153  pmc       
-     R(18O) Calcite      	2.05262e-003	          23.65  permil    
-     R(13C) Calcite      	1.11066e-002	        -6.5794  permil    
-     R(14C) Calcite      	4.87229e-013	         41.435  pmc       
-
---------------------------------Isotope Alphas---------------------------------
-
-                                                              1000ln(Alpha)
-                                                         ----------------------
-     Isotope Ratio                   Solution alpha      Solution        25.0 C
-
-Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
-Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
-Alpha 18O O2(aq)/H2O(l)                           1    -2.27e-009             0
-Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1  -3.8858e-012             0
-Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
-Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1  -1.6913e-009             0
-Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
-Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
-Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
-Alpha 13C Calcite/CO2(aq)                    1.0107        10.641        10.641
-Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	C                5.840e-003  5.823e-003
-	Ca               2.451e-003  2.444e-003
-	[13C]            6.464e-005  6.445e-005
-	[14C]            2.826e-015  2.818e-015
-	[18O]            1.109e-001  1.106e-001
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   6.989      Charge balance
-                                       pe  =  11.188      Adjusted to redox equilibrium
-                        Activity of water  =   0.998
-                           Ionic strength  =  7.138e-003
-                       Mass of water (kg)  =  9.971e-001
-                 Total alkalinity (eq/kg)  =  4.902e-003
-                       Total CO2 (mol/kg)  =  5.840e-003
-                      Temperature (deg C)  =  25.00
-                  Electrical balance (eq)  = -4.783e-015
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =   9
-                                  Total H  = 1.110126e+002
-                                  Total O  = 5.540996e+001
-
-----------------------------Distribution of species----------------------------
-
-                                               Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
-
-   H3O+           1.111e-007  1.027e-007    -6.954    -6.989    -0.034     (0)  
-   OH-            1.063e-007  9.713e-008    -6.973    -7.013    -0.039     (0)  
-   H2O            5.556e+001  9.980e-001     1.745    -0.001     0.000     18.07
-C(-4)        0.000e+000
-   CH4            0.000e+000  0.000e+000  -124.016  -124.015     0.001     (0)  
-C(4)         5.840e-003
-   HCO3-          4.704e-003  4.303e-003    -2.328    -2.366    -0.039     (0)  
-   CO2            9.959e-004  9.975e-004    -3.002    -3.001     0.001     (0)  
-   CaHCO3+        9.933e-005  9.112e-005    -4.003    -4.040    -0.037     (0)  
-   HCO2[18O]-     9.385e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   HC[18O]O2-     9.385e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-     9.385e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   CaCO3          5.461e-006  5.470e-006    -5.263    -5.262     0.001     (0)  
-   CO[18O]        4.141e-006  4.148e-006    -5.383    -5.382     0.001     (0)  
-   CO3-2          2.801e-006  1.963e-006    -5.553    -5.707    -0.155     (0)  
-   CaHCO2[18O]+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaCO2[18O]     3.269e-008  3.274e-008    -7.486    -7.485     0.001     (0)  
-   HC[18O]O[18O]-  1.872e-008  1.713e-008    -7.728    -7.766    -0.039     (0)  
-   HCO[18O]2-     1.872e-008  1.713e-008    -7.728    -7.766    -0.039     (0)  
-   HC[18O]2O-     1.872e-008  1.713e-008    -7.728    -7.766    -0.039     (0)  
-   CO2[18O]-2     1.677e-008  1.175e-008    -7.776    -7.930    -0.155     (0)  
-Ca           2.451e-003
-   Ca+2           2.345e-003  1.659e-003    -2.630    -2.780    -0.150     (0)  
-   CaHCO3+        9.933e-005  9.112e-005    -4.003    -4.040    -0.037     (0)  
-   CaCO3          5.461e-006  5.470e-006    -5.263    -5.262     0.001     (0)  
-   CaH[13C]O3+    1.101e-006  1.010e-006    -5.958    -5.996    -0.037     (0)  
-   CaHCO2[18O]+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   Ca[13C]O3      6.045e-008  6.055e-008    -7.219    -7.218     0.001     (0)  
-   CaCO2[18O]     3.269e-008  3.274e-008    -7.486    -7.485     0.001     (0)  
-H(0)         6.292e-040
-   H2             3.146e-040  3.151e-040   -39.502   -39.502     0.001     (0)  
-O(0)         8.383e-014
-   O2             4.175e-014  4.182e-014   -13.379   -13.379     0.001     (0)  
-   O[18O]         1.666e-016  1.669e-016   -15.778   -15.778     0.001     (0)  
-[13C](-4)    0.000e+000
-   [13C]H4        0.000e+000  0.000e+000  -125.975  -125.974     0.001     (0)  
-[13C](4)     6.464e-005
-   H[13C]O3-      5.214e-005  4.770e-005    -4.283    -4.321    -0.039     (0)  
-   [13C]O2        1.094e-005  1.096e-005    -4.961    -4.960     0.001     (0)  
-   CaH[13C]O3+    1.101e-006  1.010e-006    -5.958    -5.996    -0.037     (0)  
-   H[13C]O2[18O]-  1.040e-007  9.517e-008    -6.983    -7.021    -0.039     (0)  
-   H[13C][18O]O2-  1.040e-007  9.517e-008    -6.983    -7.021    -0.039     (0)  
-   H[13C]O[18O]O-  1.040e-007  9.517e-008    -6.983    -7.021    -0.039     (0)  
-   Ca[13C]O3      6.045e-008  6.055e-008    -7.219    -7.218     0.001     (0)  
-   [13C]O[18O]    4.551e-008  4.558e-008    -7.342    -7.341     0.001     (0)  
-   [13C]O3-2      3.101e-008  2.172e-008    -7.509    -7.663    -0.155     (0)  
-   CaH[13C]O[18O]O+  2.197e-009  2.015e-009    -8.658    -8.696    -0.037     (0)  
-   CaH[13C][18O]O2+  2.197e-009  2.015e-009    -8.658    -8.696    -0.037     (0)  
-   CaH[13C]O2[18O]+  2.197e-009  2.015e-009    -8.658    -8.696    -0.037     (0)  
-   Ca[13C]O2[18O]  3.618e-010  3.624e-010    -9.442    -9.441     0.001     (0)  
-   H[13C][18O]O[18O]-  2.076e-010  1.899e-010    -9.683    -9.721    -0.039     (0)  
-   H[13C][18O]2O-  2.076e-010  1.899e-010    -9.683    -9.721    -0.039     (0)  
-   H[13C]O[18O]2-  2.076e-010  1.899e-010    -9.683    -9.721    -0.039     (0)  
-   [13C]O2[18O]-2  1.856e-010  1.300e-010    -9.731    -9.886    -0.155     (0)  
-[14C](-4)    0.000e+000
-   [14C]H4        0.000e+000  0.000e+000  -136.337  -136.337     0.001     (0)  
-[14C](4)     2.826e-015
-   H[14C]O3-      2.283e-015  2.088e-015   -14.642   -14.680    -0.039     (0)  
-   [14C]O2        4.750e-016  4.758e-016   -15.323   -15.323     0.001     (0)  
-   CaH[14C]O3+    4.821e-017  4.422e-017   -16.317   -16.354    -0.037     (0)  
-   H[14C][18O]O2-  4.555e-018  4.167e-018   -17.342   -17.380    -0.039     (0)  
-   H[14C]O[18O]O-  4.555e-018  4.167e-018   -17.342   -17.380    -0.039     (0)  
-   H[14C]O2[18O]-  4.555e-018  4.167e-018   -17.342   -17.380    -0.039     (0)  
-   Ca[14C]O3      2.643e-018  2.647e-018   -17.578   -17.577     0.001     (0)  
-   [14C]O[18O]    1.975e-018  1.978e-018   -17.704   -17.704     0.001     (0)  
-   [14C]O3-2      1.356e-018  9.497e-019   -17.868   -18.022    -0.155     (0)  
-   CaH[14C]O2[18O]+  9.618e-020  8.823e-020   -19.017   -19.054    -0.037     (0)  
-   CaH[14C][18O]O2+  9.618e-020  8.823e-020   -19.017   -19.054    -0.037     (0)  
-   CaH[14C]O[18O]O+  9.618e-020  8.823e-020   -19.017   -19.054    -0.037     (0)  
-   Ca[14C]O2[18O]  1.582e-020  1.584e-020   -19.801   -19.800     0.001     (0)  
-   H[14C][18O]O[18O]-  9.087e-021  8.314e-021   -20.042   -20.080    -0.039     (0)  
-   H[14C]O[18O]2-  9.087e-021  8.314e-021   -20.042   -20.080    -0.039     (0)  
-   H[14C][18O]2O-  9.087e-021  8.314e-021   -20.042   -20.080    -0.039     (0)  
-   [14C]O2[18O]-2  8.114e-021  5.684e-021   -20.091   -20.245    -0.155     (0)  
-[18O](-2)    1.109e-001
-   H2[18O]        1.108e-001  1.991e-003    -0.955    -2.701    -1.746     (0)  
-   HCO2[18O]-     9.385e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   HC[18O]O2-     9.385e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-     9.385e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   CO[18O]        4.141e-006  4.148e-006    -5.383    -5.382     0.001     (0)  
-   CaHCO2[18O]+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-[18O](0)     1.669e-016
-   O[18O]         1.666e-016  1.669e-016   -15.778   -15.778     0.001     (0)  
-   [18O]2         1.662e-019  1.665e-019   -18.779   -18.779     0.001     (0)  
-
-------------------------------Saturation indices-------------------------------
-
-	Phase               SI   log IAP   log K(298 K,   1 atm)
-
-	[13C][18O]2(g)   -8.86    -10.36   -1.50  [13C][18O]2
-	[13C]H4(g)     -123.11   -125.97   -2.86  [13C]H4
-	[13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
-	[13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
-	[14C][18O]2(g)  -19.22    -20.72   -1.50  [14C][18O]2
-	[14C]H4(g)     -133.48   -136.34   -2.86  [14C]H4
-	[14C]O2(g)      -13.85    -15.32   -1.47  [14C]O2
-	[14C]O[18O](g)  -16.24    -18.02   -1.79  [14C]O[18O]
-	[18O]2(g)       -16.49    -18.78   -2.29  [18O]2
-	C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
-	Ca[13C][18O]3(s) -10.02     -1.87    8.16  Ca[13C][18O]3
-	Ca[13C]O2[18O](s)  -4.17      3.53    7.71  Ca[13C]O2[18O]
-	Ca[13C]O3(s)     -1.96      6.23    8.20  Ca[13C]O3
-	Ca[13C]O[18O]2(s)  -6.86      0.83    7.69  Ca[13C]O[18O]2
-	Ca[14C][18O]3(s) -20.38    -12.23    8.15  Ca[14C][18O]3
-	Ca[14C]O2[18O](s) -14.53     -6.83    7.70  Ca[14C]O2[18O]
-	Ca[14C]O3(s)    -12.32     -4.13    8.19  Ca[14C]O3
-	Ca[14C]O[18O]2(s) -17.22     -9.53    7.69  Ca[14C]O[18O]2
-	CaC[18O]3(s)     -8.07      0.09    8.16  CaC[18O]3
-	CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
-	CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
-	Calcite          -0.01     -8.49   -8.48  CaCO3
-	CH4(g)         -121.16   -124.02   -2.86  CH4
-	CO2(g)           -1.53     -3.00   -1.47  CO2
-	CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-	H2(g)           -36.35    -39.50   -3.15  H2
-	H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
-	H2O(g)           -1.51     -0.00    1.51  H2O
-	O2(g)           -10.49    -13.38   -2.89  O2
-	O[18O](g)       -13.19    -16.08   -2.89  O[18O]
-
-
-Reaction step 11.
-
-Using solution 1.	
-Using solid solution assemblage 1.	With [14C]
-Using reaction 1.	
-
-Reaction 1.	
-
-	 5.000e-004 moles of the following reaction have been added:
-
-	                 Relative
-	Reactant            moles
-
-	CaCO2[18O](s)        0.00608
-	CaCO[18O]2(s)        0.00001
-	CaC[18O]3(s)         0.00000
-	Ca[13C]O2[18O](s)      0.00007
-	Ca[13C]O3(s)         0.01101
-	Ca[13C]O[18O]2(s)      0.00000
-	Ca[13C][18O]3(s)      0.00000
-	Calcite              0.98283
-
-	                 Relative
-	Element             moles
-	C                    0.98893
-	Ca                   1.00000
-	O                    2.99384
-	[13C]                0.01108
-	[18O]                0.00618
-
-----------------------------------User print-----------------------------------
-
-Calcite added:            11  5.5000e-003  5.0000e-004 
-
---------------------------------Solid solutions--------------------------------
-
-
-Solid solution                Component        Moles  Delta moles   Mole fract
-
-Calcite                                    3.06e-003
-                                Calcite    3.00e-003    4.91e-004    9.83e-001
-                          CaCO2[18O](s)    1.85e-005    3.03e-006    6.05e-003
-                          CaCO[18O]2(s)    3.80e-008    6.21e-009    1.24e-005
-                           CaC[18O]3(s)    2.60e-011    4.25e-012    8.50e-009
-                           Ca[13C]O3(s)    3.34e-005    5.47e-006    1.09e-002
-                      Ca[13C]O2[18O](s)    2.06e-007    3.37e-008    6.73e-005
-                      Ca[13C]O[18O]2(s)    4.22e-010    6.92e-011    1.38e-007
-                       Ca[13C][18O]3(s)    2.89e-013    4.73e-014    9.45e-011
-                           Ca[14C]O3(s)    1.38e-015    1.57e-016    4.52e-013
-                      Ca[14C]O2[18O](s)    8.51e-018    9.68e-019    2.78e-015
-                      Ca[14C]O[18O]2(s)    1.75e-020    1.99e-021    5.71e-018
-                       Ca[14C][18O]3(s)    1.19e-023    1.36e-024    3.91e-021
-
---------------------------------Isotope Ratios---------------------------------
-
-            Isotope Ratio	       Ratio	    Input Units
-
-     R(18O)              	1.99518e-003	        -4.9947  permil    
-     R(13C)              	1.10737e-002	        -9.5264  permil    
-     R(14C)              	4.56704e-013	         38.839  pmc       
-     R(18O) H2O(l)       	1.99518e-003	        -4.9962  permil    
-     R(18O) OH-          	1.92122e-003	        -41.883  permil    
-     R(18O) H3O+         	2.04132e-003	         18.012  permil    
-     R(18O) O2(aq)       	1.99518e-003	        -4.9962  permil    
-     R(13C) CO2(aq)      	1.09944e-002	        -16.615  permil    
-     R(14C) CO2(aq)      	4.50186e-013	         38.285  pmc       
-     R(18O) CO2(aq)      	2.07915e-003	         36.878  permil    
-     R(18O) HCO3-        	1.99518e-003	        -4.9962  permil    
-     R(13C) HCO3-        	1.10901e-002	        -8.0594  permil    
-     R(14C) HCO3-        	4.58053e-013	         38.954  pmc       
-     R(18O) CO3-2        	1.99518e-003	        -4.9962  permil    
-     R(13C) CO3-2        	1.10742e-002	        -9.4829  permil    
-     R(14C) CO3-2        	4.56739e-013	         38.842  pmc       
-     R(18O) Calcite      	2.05262e-003	          23.65  permil    
-     R(13C) Calcite      	1.11121e-002	        -6.0947  permil    
-     R(14C) Calcite      	4.59869e-013	         39.108  pmc       
-
---------------------------------Isotope Alphas---------------------------------
-
-                                                              1000ln(Alpha)
-                                                         ----------------------
-     Isotope Ratio                   Solution alpha      Solution        25.0 C
-
-Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
-Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
-Alpha 18O O2(aq)/H2O(l)                           1  -2.2505e-009             0
-Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1   -4.996e-012             0
-Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
-Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1  -1.7165e-009             0
-Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
-Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
-Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
-Alpha 13C Calcite/CO2(aq)                    1.0107        10.641        10.641
-Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	C                5.840e-003  5.823e-003
-	Ca               2.451e-003  2.444e-003
-	[13C]            6.467e-005  6.448e-005
-	[14C]            2.667e-015  2.660e-015
-	[18O]            1.109e-001  1.106e-001
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   6.989      Charge balance
-                                       pe  =  11.192      Adjusted to redox equilibrium
-                        Activity of water  =   0.998
-                           Ionic strength  =  7.138e-003
-                       Mass of water (kg)  =  9.971e-001
-                 Total alkalinity (eq/kg)  =  4.902e-003
-                       Total CO2 (mol/kg)  =  5.840e-003
-                      Temperature (deg C)  =  25.00
-                  Electrical balance (eq)  = -4.785e-015
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =   9
-                                  Total H  = 1.110126e+002
-                                  Total O  = 5.540996e+001
-
-----------------------------Distribution of species----------------------------
-
-                                               Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
-
-   H3O+           1.111e-007  1.027e-007    -6.954    -6.989    -0.034     (0)  
-   OH-            1.063e-007  9.713e-008    -6.973    -7.013    -0.039     (0)  
-   H2O            5.556e+001  9.980e-001     1.745    -0.001     0.000     18.07
-C(-4)        0.000e+000
-   CH4            0.000e+000  0.000e+000  -124.047  -124.047     0.001     (0)  
-C(4)         5.840e-003
-   HCO3-          4.704e-003  4.303e-003    -2.328    -2.366    -0.039     (0)  
-   CO2            9.959e-004  9.975e-004    -3.002    -3.001     0.001     (0)  
-   CaHCO3+        9.933e-005  9.112e-005    -4.003    -4.040    -0.037     (0)  
-   HC[18O]O2-     9.385e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-     9.385e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   HCO2[18O]-     9.385e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   CaCO3          5.461e-006  5.470e-006    -5.263    -5.262     0.001     (0)  
-   CO[18O]        4.141e-006  4.148e-006    -5.383    -5.382     0.001     (0)  
-   CO3-2          2.801e-006  1.963e-006    -5.553    -5.707    -0.155     (0)  
-   CaHCO2[18O]+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaCO2[18O]     3.269e-008  3.274e-008    -7.486    -7.485     0.001     (0)  
-   HC[18O]O[18O]-  1.872e-008  1.713e-008    -7.728    -7.766    -0.039     (0)  
-   HCO[18O]2-     1.872e-008  1.713e-008    -7.728    -7.766    -0.039     (0)  
-   HC[18O]2O-     1.872e-008  1.713e-008    -7.728    -7.766    -0.039     (0)  
-   CO2[18O]-2     1.677e-008  1.175e-008    -7.776    -7.930    -0.155     (0)  
-Ca           2.451e-003
-   Ca+2           2.345e-003  1.659e-003    -2.630    -2.780    -0.150     (0)  
-   CaHCO3+        9.933e-005  9.112e-005    -4.003    -4.040    -0.037     (0)  
-   CaCO3          5.461e-006  5.470e-006    -5.263    -5.262     0.001     (0)  
-   CaH[13C]O3+    1.102e-006  1.011e-006    -5.958    -5.995    -0.037     (0)  
-   CaHCO2[18O]+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   Ca[13C]O3      6.048e-008  6.058e-008    -7.218    -7.218     0.001     (0)  
-   CaCO2[18O]     3.269e-008  3.274e-008    -7.486    -7.485     0.001     (0)  
-H(0)         6.179e-040
-   H2             3.089e-040  3.094e-040   -39.510   -39.509     0.001     (0)  
-O(0)         8.692e-014
-   O2             4.329e-014  4.336e-014   -13.364   -13.363     0.001     (0)  
-   O[18O]         1.727e-016  1.730e-016   -15.763   -15.762     0.001     (0)  
-[13C](-4)    0.000e+000
-   [13C]H4        0.000e+000  0.000e+000  -126.006  -126.006     0.001     (0)  
-[13C](4)     6.467e-005
-   H[13C]O3-      5.217e-005  4.773e-005    -4.283    -4.321    -0.039     (0)  
-   [13C]O2        1.095e-005  1.097e-005    -4.961    -4.960     0.001     (0)  
-   CaH[13C]O3+    1.102e-006  1.011e-006    -5.958    -5.995    -0.037     (0)  
-   H[13C][18O]O2-  1.041e-007  9.522e-008    -6.983    -7.021    -0.039     (0)  
-   H[13C]O[18O]O-  1.041e-007  9.522e-008    -6.983    -7.021    -0.039     (0)  
-   H[13C]O2[18O]-  1.041e-007  9.522e-008    -6.983    -7.021    -0.039     (0)  
-   Ca[13C]O3      6.048e-008  6.058e-008    -7.218    -7.218     0.001     (0)  
-   [13C]O[18O]    4.553e-008  4.560e-008    -7.342    -7.341     0.001     (0)  
-   [13C]O3-2      3.102e-008  2.173e-008    -7.508    -7.663    -0.155     (0)  
-   CaH[13C][18O]O2+  2.198e-009  2.016e-009    -8.658    -8.695    -0.037     (0)  
-   CaH[13C]O2[18O]+  2.198e-009  2.016e-009    -8.658    -8.695    -0.037     (0)  
-   CaH[13C]O[18O]O+  2.198e-009  2.016e-009    -8.658    -8.695    -0.037     (0)  
-   Ca[13C]O2[18O]  3.620e-010  3.626e-010    -9.441    -9.441     0.001     (0)  
-   H[13C][18O]O[18O]-  2.077e-010  1.900e-010    -9.683    -9.721    -0.039     (0)  
-   H[13C][18O]2O-  2.077e-010  1.900e-010    -9.683    -9.721    -0.039     (0)  
-   H[13C]O[18O]2-  2.077e-010  1.900e-010    -9.683    -9.721    -0.039     (0)  
-   [13C]O2[18O]-2  1.857e-010  1.301e-010    -9.731    -9.886    -0.155     (0)  
-[14C](-4)    0.000e+000
-   [14C]H4        0.000e+000  0.000e+000  -136.394  -136.393     0.001     (0)  
-[14C](4)     2.667e-015
-   H[14C]O3-      2.155e-015  1.971e-015   -14.667   -14.705    -0.039     (0)  
-   [14C]O2        4.483e-016  4.491e-016   -15.348   -15.348     0.001     (0)  
-   CaH[14C]O3+    4.550e-017  4.174e-017   -16.342   -16.379    -0.037     (0)  
-   H[14C][18O]O2-  4.299e-018  3.933e-018   -17.367   -17.405    -0.039     (0)  
-   H[14C]O[18O]O-  4.299e-018  3.933e-018   -17.367   -17.405    -0.039     (0)  
-   H[14C]O2[18O]-  4.299e-018  3.933e-018   -17.367   -17.405    -0.039     (0)  
-   Ca[14C]O3      2.494e-018  2.498e-018   -17.603   -17.602     0.001     (0)  
-   [14C]O[18O]    1.864e-018  1.867e-018   -17.729   -17.729     0.001     (0)  
-   [14C]O3-2      1.280e-018  8.964e-019   -17.893   -18.048    -0.155     (0)  
-   CaH[14C]O2[18O]+  9.078e-020  8.327e-020   -19.042   -19.079    -0.037     (0)  
-   CaH[14C][18O]O2+  9.078e-020  8.327e-020   -19.042   -19.079    -0.037     (0)  
-   CaH[14C]O[18O]O+  9.078e-020  8.327e-020   -19.042   -19.079    -0.037     (0)  
-   Ca[14C]O2[18O]  1.493e-020  1.495e-020   -19.826   -19.825     0.001     (0)  
-   H[14C]O[18O]2-  8.577e-021  7.847e-021   -20.067   -20.105    -0.039     (0)  
-   H[14C][18O]2O-  8.577e-021  7.847e-021   -20.067   -20.105    -0.039     (0)  
-   H[14C][18O]O[18O]-  8.577e-021  7.847e-021   -20.067   -20.105    -0.039     (0)  
-   [14C]O2[18O]-2  7.659e-021  5.365e-021   -20.116   -20.270    -0.155     (0)  
-[18O](-2)    1.109e-001
-   H2[18O]        1.108e-001  1.991e-003    -0.955    -2.701    -1.746     (0)  
-   HCO2[18O]-     9.385e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   HC[18O]O2-     9.385e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-     9.385e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   CO[18O]        4.141e-006  4.148e-006    -5.383    -5.382     0.001     (0)  
-   CaHCO2[18O]+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-[18O](0)     1.731e-016
-   O[18O]         1.727e-016  1.730e-016   -15.763   -15.762     0.001     (0)  
-   [18O]2         1.723e-019  1.726e-019   -18.764   -18.763     0.001     (0)  
-
-------------------------------Saturation indices-------------------------------
-
-	Phase               SI   log IAP   log K(298 K,   1 atm)
-
-	[13C][18O]2(g)   -8.86    -10.36   -1.50  [13C][18O]2
-	[13C]H4(g)     -123.15   -126.01   -2.86  [13C]H4
-	[13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
-	[13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
-	[14C][18O]2(g)  -19.24    -20.75   -1.50  [14C][18O]2
-	[14C]H4(g)     -133.53   -136.39   -2.86  [14C]H4
-	[14C]O2(g)      -13.88    -15.35   -1.47  [14C]O2
-	[14C]O[18O](g)  -16.26    -18.05   -1.79  [14C]O[18O]
-	[18O]2(g)       -16.47    -18.76   -2.29  [18O]2
-	C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
-	Ca[13C][18O]3(s) -10.02     -1.87    8.16  Ca[13C][18O]3
-	Ca[13C]O2[18O](s)  -4.17      3.53    7.71  Ca[13C]O2[18O]
-	Ca[13C]O3(s)     -1.96      6.23    8.20  Ca[13C]O3
-	Ca[13C]O[18O]2(s)  -6.86      0.83    7.69  Ca[13C]O[18O]2
-	Ca[14C][18O]3(s) -20.41    -12.25    8.15  Ca[14C][18O]3
-	Ca[14C]O2[18O](s) -14.56     -6.85    7.70  Ca[14C]O2[18O]
-	Ca[14C]O3(s)    -12.34     -4.15    8.19  Ca[14C]O3
-	Ca[14C]O[18O]2(s) -17.24     -9.55    7.69  Ca[14C]O[18O]2
-	CaC[18O]3(s)     -8.07      0.09    8.16  CaC[18O]3
-	CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
-	CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
-	Calcite          -0.01     -8.49   -8.48  CaCO3
-	CH4(g)         -121.19   -124.05   -2.86  CH4
-	CO2(g)           -1.53     -3.00   -1.47  CO2
-	CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-	H2(g)           -36.36    -39.51   -3.15  H2
-	H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
-	H2O(g)           -1.51     -0.00    1.51  H2O
-	O2(g)           -10.47    -13.36   -2.89  O2
-	O[18O](g)       -13.17    -16.06   -2.89  O[18O]
-
-
-Reaction step 12.
-
-Using solution 1.	
-Using solid solution assemblage 1.	With [14C]
-Using reaction 1.	
-
-Reaction 1.	
-
-	 5.000e-004 moles of the following reaction have been added:
-
-	                 Relative
-	Reactant            moles
-
-	CaCO2[18O](s)        0.00608
-	CaCO[18O]2(s)        0.00001
-	CaC[18O]3(s)         0.00000
-	Ca[13C]O2[18O](s)      0.00007
-	Ca[13C]O3(s)         0.01101
-	Ca[13C]O[18O]2(s)      0.00000
-	Ca[13C][18O]3(s)      0.00000
-	Calcite              0.98283
-
-	                 Relative
-	Element             moles
-	C                    0.98893
-	Ca                   1.00000
-	O                    2.99384
-	[13C]                0.01108
-	[18O]                0.00618
-
-----------------------------------User print-----------------------------------
-
-Calcite added:            12  6.0000e-003  5.0000e-004 
-
---------------------------------Solid solutions--------------------------------
-
-
-Solid solution                Component        Moles  Delta moles   Mole fract
-
-Calcite                                    3.56e-003
-                                Calcite    3.50e-003    4.91e-004    9.83e-001
-                          CaCO2[18O](s)    2.15e-005    3.03e-006    6.05e-003
-                          CaCO[18O]2(s)    4.42e-008    6.21e-009    1.24e-005
-                           CaC[18O]3(s)    3.02e-011    4.25e-012    8.50e-009
-                           Ca[13C]O3(s)    3.89e-005    5.48e-006    1.09e-002
-                      Ca[13C]O2[18O](s)    2.39e-007    3.37e-008    6.73e-005
-                      Ca[13C]O[18O]2(s)    4.91e-010    6.92e-011    1.38e-007
-                       Ca[13C][18O]3(s)    3.36e-013    4.74e-014    9.45e-011
-                           Ca[14C]O3(s)    1.52e-015    1.41e-016    4.28e-013
-                      Ca[14C]O2[18O](s)    9.37e-018    8.65e-019    2.64e-015
-                      Ca[14C]O[18O]2(s)    1.92e-020    1.78e-021    5.41e-018
-                       Ca[14C][18O]3(s)    1.32e-023    1.22e-024    3.70e-021
-
---------------------------------Isotope Ratios---------------------------------
-
-            Isotope Ratio	       Ratio	    Input Units
-
-     R(18O)              	1.99518e-003	        -4.9946  permil    
-     R(13C)              	1.10785e-002	        -9.0946  permil    
-     R(14C)              	4.32422e-013	         36.774  pmc       
-     R(18O) H2O(l)       	1.99518e-003	        -4.9961  permil    
-     R(18O) OH-          	1.92122e-003	        -41.883  permil    
-     R(18O) H3O+         	2.04132e-003	         18.012  permil    
-     R(18O) O2(aq)       	1.99518e-003	        -4.9961  permil    
-     R(13C) CO2(aq)      	1.09992e-002	        -16.186  permil    
-     R(14C) CO2(aq)      	4.26250e-013	         36.249  pmc       
-     R(18O) CO2(aq)      	2.07915e-003	         36.878  permil    
-     R(18O) HCO3-        	1.99518e-003	        -4.9961  permil    
-     R(13C) HCO3-        	1.10949e-002	         -7.627  permil    
-     R(14C) HCO3-        	4.33699e-013	         36.883  pmc       
-     R(18O) CO3-2        	1.99518e-003	        -4.9961  permil    
-     R(13C) CO3-2        	1.10790e-002	        -9.0512  permil    
-     R(14C) CO3-2        	4.32455e-013	         36.777  pmc       
-     R(18O) Calcite      	2.05262e-003	          23.65  permil    
-     R(13C) Calcite      	1.11169e-002	        -5.6615  permil    
-     R(14C) Calcite      	4.35419e-013	         37.029  pmc       
-
---------------------------------Isotope Alphas---------------------------------
-
-                                                              1000ln(Alpha)
-                                                         ----------------------
-     Isotope Ratio                   Solution alpha      Solution        25.0 C
-
-Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
-Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
-Alpha 18O O2(aq)/H2O(l)                           1  -2.2462e-009             0
-Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1   -4.774e-012             0
-Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
-Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1  -1.6473e-009             0
-Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
-Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
-Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
-Alpha 13C Calcite/CO2(aq)                    1.0107        10.641        10.641
-Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	C                5.840e-003  5.823e-003
-	Ca               2.451e-003  2.444e-003
-	[13C]            6.470e-005  6.451e-005
-	[14C]            2.525e-015  2.518e-015
-	[18O]            1.109e-001  1.106e-001
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   6.989      Charge balance
-                                       pe  =  11.198      Adjusted to redox equilibrium
-                        Activity of water  =   0.998
-                           Ionic strength  =  7.138e-003
-                       Mass of water (kg)  =  9.971e-001
-                 Total alkalinity (eq/kg)  =  4.902e-003
-                       Total CO2 (mol/kg)  =  5.840e-003
-                      Temperature (deg C)  =  25.00
-                  Electrical balance (eq)  = -4.780e-015
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =   9
-                                  Total H  = 1.110126e+002
-                                  Total O  = 5.540996e+001
-
-----------------------------Distribution of species----------------------------
-
-                                               Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
-
-   H3O+           1.111e-007  1.027e-007    -6.954    -6.989    -0.034     (0)  
-   OH-            1.063e-007  9.713e-008    -6.973    -7.013    -0.039     (0)  
-   H2O            5.556e+001  9.980e-001     1.745    -0.001     0.000     18.07
-C(-4)        0.000e+000
-   CH4            0.000e+000  0.000e+000  -124.092  -124.091     0.001     (0)  
-C(4)         5.840e-003
-   HCO3-          4.704e-003  4.303e-003    -2.328    -2.366    -0.039     (0)  
-   CO2            9.959e-004  9.975e-004    -3.002    -3.001     0.001     (0)  
-   CaHCO3+        9.933e-005  9.112e-005    -4.003    -4.040    -0.037     (0)  
-   HCO[18O]O-     9.385e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   HCO2[18O]-     9.385e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   HC[18O]O2-     9.385e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   CaCO3          5.461e-006  5.470e-006    -5.263    -5.262     0.001     (0)  
-   CO[18O]        4.141e-006  4.148e-006    -5.383    -5.382     0.001     (0)  
-   CO3-2          2.801e-006  1.962e-006    -5.553    -5.707    -0.155     (0)  
-   CaHCO2[18O]+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaCO2[18O]     3.269e-008  3.274e-008    -7.486    -7.485     0.001     (0)  
-   HC[18O]O[18O]-  1.872e-008  1.713e-008    -7.728    -7.766    -0.039     (0)  
-   HCO[18O]2-     1.872e-008  1.713e-008    -7.728    -7.766    -0.039     (0)  
-   HC[18O]2O-     1.872e-008  1.713e-008    -7.728    -7.766    -0.039     (0)  
-   CO2[18O]-2     1.677e-008  1.175e-008    -7.776    -7.930    -0.155     (0)  
-Ca           2.451e-003
-   Ca+2           2.345e-003  1.659e-003    -2.630    -2.780    -0.150     (0)  
-   CaHCO3+        9.933e-005  9.112e-005    -4.003    -4.040    -0.037     (0)  
-   CaCO3          5.461e-006  5.470e-006    -5.263    -5.262     0.001     (0)  
-   CaH[13C]O3+    1.102e-006  1.011e-006    -5.958    -5.995    -0.037     (0)  
-   CaHCO2[18O]+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   Ca[13C]O3      6.050e-008  6.060e-008    -7.218    -7.218     0.001     (0)  
-   CaCO2[18O]     3.269e-008  3.274e-008    -7.486    -7.485     0.001     (0)  
-H(0)         6.022e-040
-   H2             3.011e-040  3.016e-040   -39.521   -39.521     0.001     (0)  
-O(0)         9.151e-014
-   O2             4.557e-014  4.565e-014   -13.341   -13.341     0.001     (0)  
-   O[18O]         1.819e-016  1.822e-016   -15.740   -15.740     0.001     (0)  
-[13C](-4)    0.000e+000
-   [13C]H4        0.000e+000  0.000e+000  -126.051  -126.050     0.001     (0)  
-[13C](4)     6.470e-005
-   H[13C]O3-      5.219e-005  4.775e-005    -4.282    -4.321    -0.039     (0)  
-   [13C]O2        1.095e-005  1.097e-005    -4.960    -4.960     0.001     (0)  
-   CaH[13C]O3+    1.102e-006  1.011e-006    -5.958    -5.995    -0.037     (0)  
-   H[13C]O[18O]O-  1.041e-007  9.526e-008    -6.982    -7.021    -0.039     (0)  
-   H[13C]O2[18O]-  1.041e-007  9.526e-008    -6.982    -7.021    -0.039     (0)  
-   H[13C][18O]O2-  1.041e-007  9.526e-008    -6.982    -7.021    -0.039     (0)  
-   Ca[13C]O3      6.050e-008  6.060e-008    -7.218    -7.218     0.001     (0)  
-   [13C]O[18O]    4.555e-008  4.562e-008    -7.342    -7.341     0.001     (0)  
-   [13C]O3-2      3.104e-008  2.174e-008    -7.508    -7.663    -0.155     (0)  
-   CaH[13C]O2[18O]+  2.199e-009  2.017e-009    -8.658    -8.695    -0.037     (0)  
-   CaH[13C]O[18O]O+  2.199e-009  2.017e-009    -8.658    -8.695    -0.037     (0)  
-   CaH[13C][18O]O2+  2.199e-009  2.017e-009    -8.658    -8.695    -0.037     (0)  
-   Ca[13C]O2[18O]  3.621e-010  3.627e-010    -9.441    -9.440     0.001     (0)  
-   H[13C][18O]O[18O]-  2.077e-010  1.901e-010    -9.682    -9.721    -0.039     (0)  
-   H[13C][18O]2O-  2.077e-010  1.901e-010    -9.682    -9.721    -0.039     (0)  
-   H[13C]O[18O]2-  2.077e-010  1.901e-010    -9.682    -9.721    -0.039     (0)  
-   [13C]O2[18O]-2  1.858e-010  1.301e-010    -9.731    -9.886    -0.155     (0)  
-[14C](-4)    0.000e+000
-   [14C]H4        0.000e+000  0.000e+000  -136.462  -136.462     0.001     (0)  
-[14C](4)     2.525e-015
-   H[14C]O3-      2.040e-015  1.866e-015   -14.690   -14.729    -0.039     (0)  
-   [14C]O2        4.245e-016  4.252e-016   -15.372   -15.371     0.001     (0)  
-   CaH[14C]O3+    4.308e-017  3.952e-017   -16.366   -16.403    -0.037     (0)  
-   H[14C][18O]O2-  4.070e-018  3.724e-018   -17.390   -17.429    -0.039     (0)  
-   H[14C]O[18O]O-  4.070e-018  3.724e-018   -17.390   -17.429    -0.039     (0)  
-   H[14C]O2[18O]-  4.070e-018  3.724e-018   -17.390   -17.429    -0.039     (0)  
-   Ca[14C]O3      2.362e-018  2.365e-018   -17.627   -17.626     0.001     (0)  
-   [14C]O[18O]    1.765e-018  1.768e-018   -17.753   -17.753     0.001     (0)  
-   [14C]O3-2      1.211e-018  8.487e-019   -17.917   -18.071    -0.155     (0)  
-   CaH[14C]O2[18O]+  8.595e-020  7.885e-020   -19.066   -19.103    -0.037     (0)  
-   CaH[14C][18O]O2+  8.595e-020  7.885e-020   -19.066   -19.103    -0.037     (0)  
-   CaH[14C]O[18O]O+  8.595e-020  7.885e-020   -19.066   -19.103    -0.037     (0)  
-   Ca[14C]O2[18O]  1.414e-020  1.416e-020   -19.850   -19.849     0.001     (0)  
-   H[14C][18O]2O-  8.121e-021  7.430e-021   -20.090   -20.129    -0.039     (0)  
-   H[14C][18O]O[18O]-  8.121e-021  7.430e-021   -20.090   -20.129    -0.039     (0)  
-   H[14C]O[18O]2-  8.121e-021  7.430e-021   -20.090   -20.129    -0.039     (0)  
-   [14C]O2[18O]-2  7.251e-021  5.080e-021   -20.140   -20.294    -0.155     (0)  
-[18O](-2)    1.109e-001
-   H2[18O]        1.108e-001  1.991e-003    -0.955    -2.701    -1.746     (0)  
-   HCO2[18O]-     9.385e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   HC[18O]O2-     9.385e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-     9.385e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   CO[18O]        4.141e-006  4.148e-006    -5.383    -5.382     0.001     (0)  
-   CaHCO2[18O]+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-[18O](0)     1.822e-016
-   O[18O]         1.819e-016  1.822e-016   -15.740   -15.740     0.001     (0)  
-   [18O]2         1.814e-019  1.817e-019   -18.741   -18.741     0.001     (0)  
-
-------------------------------Saturation indices-------------------------------
-
-	Phase               SI   log IAP   log K(298 K,   1 atm)
-
-	[13C][18O]2(g)   -8.86    -10.36   -1.50  [13C][18O]2
-	[13C]H4(g)     -123.19   -126.05   -2.86  [13C]H4
-	[13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
-	[13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
-	[14C][18O]2(g)  -19.27    -20.77   -1.50  [14C][18O]2
-	[14C]H4(g)     -133.60   -136.46   -2.86  [14C]H4
-	[14C]O2(g)      -13.90    -15.37   -1.47  [14C]O2
-	[14C]O[18O](g)  -16.28    -18.07   -1.79  [14C]O[18O]
-	[18O]2(g)       -16.45    -18.74   -2.29  [18O]2
-	C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
-	Ca[13C][18O]3(s) -10.02     -1.87    8.16  Ca[13C][18O]3
-	Ca[13C]O2[18O](s)  -4.17      3.53    7.71  Ca[13C]O2[18O]
-	Ca[13C]O3(s)     -1.96      6.23    8.20  Ca[13C]O3
-	Ca[13C]O[18O]2(s)  -6.86      0.83    7.69  Ca[13C]O[18O]2
-	Ca[14C][18O]3(s) -20.43    -12.28    8.15  Ca[14C][18O]3
-	Ca[14C]O2[18O](s) -14.58     -6.88    7.70  Ca[14C]O2[18O]
-	Ca[14C]O3(s)    -12.37     -4.18    8.19  Ca[14C]O3
-	Ca[14C]O[18O]2(s) -17.27     -9.58    7.69  Ca[14C]O[18O]2
-	CaC[18O]3(s)     -8.07      0.09    8.16  CaC[18O]3
-	CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
-	CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
-	Calcite          -0.01     -8.49   -8.48  CaCO3
-	CH4(g)         -121.23   -124.09   -2.86  CH4
-	CO2(g)           -1.53     -3.00   -1.47  CO2
-	CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-	H2(g)           -36.37    -39.52   -3.15  H2
-	H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
-	H2O(g)           -1.51     -0.00    1.51  H2O
-	O2(g)           -10.45    -13.34   -2.89  O2
-	O[18O](g)       -13.15    -16.04   -2.89  O[18O]
-
-
-Reaction step 13.
-
-Using solution 1.	
-Using solid solution assemblage 1.	With [14C]
-Using reaction 1.	
-
-Reaction 1.	
-
-	 5.000e-004 moles of the following reaction have been added:
-
-	                 Relative
-	Reactant            moles
-
-	CaCO2[18O](s)        0.00608
-	CaCO[18O]2(s)        0.00001
-	CaC[18O]3(s)         0.00000
-	Ca[13C]O2[18O](s)      0.00007
-	Ca[13C]O3(s)         0.01101
-	Ca[13C]O[18O]2(s)      0.00000
-	Ca[13C][18O]3(s)      0.00000
-	Calcite              0.98283
-
-	                 Relative
-	Element             moles
-	C                    0.98893
-	Ca                   1.00000
-	O                    2.99384
-	[13C]                0.01108
-	[18O]                0.00618
-
-----------------------------------User print-----------------------------------
-
-Calcite added:            13  6.5000e-003  5.0000e-004 
-
---------------------------------Solid solutions--------------------------------
-
-
-Solid solution                Component        Moles  Delta moles   Mole fract
-
-Calcite                                    4.06e-003
-                                Calcite    3.99e-003    4.91e-004    9.83e-001
-                          CaCO2[18O](s)    2.46e-005    3.03e-006    6.05e-003
-                          CaCO[18O]2(s)    5.04e-008    6.21e-009    1.24e-005
-                           CaC[18O]3(s)    3.45e-011    4.25e-012    8.50e-009
-                           Ca[13C]O3(s)    4.43e-005    5.48e-006    1.09e-002
-                      Ca[13C]O2[18O](s)    2.73e-007    3.38e-008    6.73e-005
-                      Ca[13C]O[18O]2(s)    5.60e-010    6.93e-011    1.38e-007
-                       Ca[13C][18O]3(s)    3.83e-013    4.74e-014    9.45e-011
-                           Ca[14C]O3(s)    1.65e-015    1.26e-016    4.06e-013
-                      Ca[14C]O2[18O](s)    1.01e-017    7.78e-019    2.50e-015
-                      Ca[14C]O[18O]2(s)    2.08e-020    1.60e-021    5.14e-018
-                       Ca[14C][18O]3(s)    1.43e-023    1.09e-024    3.51e-021
-
---------------------------------Isotope Ratios---------------------------------
-
-            Isotope Ratio	       Ratio	    Input Units
-
-     R(18O)              	1.99519e-003	        -4.9944  permil    
-     R(13C)              	1.10829e-002	        -8.7063  permil    
-     R(14C)              	4.10592e-013	         34.918  pmc       
-     R(18O) H2O(l)       	1.99518e-003	        -4.9959  permil    
-     R(18O) OH-          	1.92122e-003	        -41.883  permil    
-     R(18O) H3O+         	2.04132e-003	         18.012  permil    
-     R(18O) O2(aq)       	1.99518e-003	        -4.9959  permil    
-     R(13C) CO2(aq)      	1.10035e-002	        -15.801  permil    
-     R(14C) CO2(aq)      	4.04732e-013	         34.419  pmc       
-     R(18O) CO2(aq)      	2.07915e-003	         36.878  permil    
-     R(18O) HCO3-        	1.99518e-003	        -4.9959  permil    
-     R(13C) HCO3-        	1.10993e-002	        -7.2382  permil    
-     R(14C) HCO3-        	4.11805e-013	         35.021  pmc       
-     R(18O) CO3-2        	1.99518e-003	        -4.9959  permil    
-     R(13C) CO3-2        	1.10833e-002	        -8.6629  permil    
-     R(14C) CO3-2        	4.10624e-013	          34.92  pmc       
-     R(18O) Calcite      	2.05262e-003	          23.65  permil    
-     R(13C) Calcite      	1.11213e-002	        -5.2719  permil    
-     R(14C) Calcite      	4.13438e-013	          35.16  pmc       
-
---------------------------------Isotope Alphas---------------------------------
-
-                                                              1000ln(Alpha)
-                                                         ----------------------
-     Isotope Ratio                   Solution alpha      Solution        25.0 C
-
-Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
-Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
-Alpha 18O O2(aq)/H2O(l)                           1  -2.2595e-009             0
-Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1  -5.4401e-012             0
-Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
-Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1  -1.7596e-009             0
-Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
-Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
-Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
-Alpha 13C Calcite/CO2(aq)                    1.0107        10.641        10.641
-Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	C                5.840e-003  5.823e-003
-	Ca               2.451e-003  2.444e-003
-	[13C]            6.473e-005  6.454e-005
-	[14C]            2.398e-015  2.391e-015
-	[18O]            1.109e-001  1.106e-001
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   6.989      Charge balance
-                                       pe  =  11.232      Adjusted to redox equilibrium
-                        Activity of water  =   0.998
-                           Ionic strength  =  7.138e-003
-                       Mass of water (kg)  =  9.971e-001
-                 Total alkalinity (eq/kg)  =  4.902e-003
-                       Total CO2 (mol/kg)  =  5.840e-003
-                      Temperature (deg C)  =  25.00
-                  Electrical balance (eq)  = -4.790e-015
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =   9
-                                  Total H  = 1.110126e+002
-                                  Total O  = 5.540996e+001
-
-----------------------------Distribution of species----------------------------
-
-                                               Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
-
-   H3O+           1.111e-007  1.027e-007    -6.954    -6.989    -0.034     (0)  
-   OH-            1.063e-007  9.713e-008    -6.973    -7.013    -0.039     (0)  
-   H2O            5.556e+001  9.980e-001     1.745    -0.001     0.000     18.07
-C(-4)        0.000e+000
-   CH4            0.000e+000  0.000e+000  -124.366  -124.366     0.001     (0)  
-C(4)         5.840e-003
-   HCO3-          4.704e-003  4.303e-003    -2.328    -2.366    -0.039     (0)  
-   CO2            9.959e-004  9.975e-004    -3.002    -3.001     0.001     (0)  
-   CaHCO3+        9.933e-005  9.112e-005    -4.003    -4.040    -0.037     (0)  
-   HCO2[18O]-     9.385e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   HC[18O]O2-     9.385e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-     9.385e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   CaCO3          5.461e-006  5.470e-006    -5.263    -5.262     0.001     (0)  
-   CO[18O]        4.141e-006  4.148e-006    -5.383    -5.382     0.001     (0)  
-   CO3-2          2.801e-006  1.962e-006    -5.553    -5.707    -0.155     (0)  
-   CaHCO2[18O]+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaCO2[18O]     3.269e-008  3.274e-008    -7.486    -7.485     0.001     (0)  
-   HC[18O]O[18O]-  1.872e-008  1.713e-008    -7.728    -7.766    -0.039     (0)  
-   HCO[18O]2-     1.872e-008  1.713e-008    -7.728    -7.766    -0.039     (0)  
-   HC[18O]2O-     1.872e-008  1.713e-008    -7.728    -7.766    -0.039     (0)  
-   CO2[18O]-2     1.677e-008  1.175e-008    -7.776    -7.930    -0.155     (0)  
-Ca           2.451e-003
-   Ca+2           2.345e-003  1.659e-003    -2.630    -2.780    -0.150     (0)  
-   CaHCO3+        9.933e-005  9.112e-005    -4.003    -4.040    -0.037     (0)  
-   CaCO3          5.461e-006  5.470e-006    -5.263    -5.262     0.001     (0)  
-   CaH[13C]O3+    1.102e-006  1.011e-006    -5.958    -5.995    -0.037     (0)  
-   CaHCO2[18O]+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   Ca[13C]O3      6.053e-008  6.062e-008    -7.218    -7.217     0.001     (0)  
-   CaCO2[18O]     3.269e-008  3.274e-008    -7.486    -7.485     0.001     (0)  
-H(0)         5.142e-040
-   H2             2.571e-040  2.575e-040   -39.590   -39.589     0.001     (0)  
-O(0)         1.255e-013
-   O2             6.249e-014  6.259e-014   -13.204   -13.203     0.001     (0)  
-   O[18O]         2.494e-016  2.498e-016   -15.603   -15.602     0.001     (0)  
-[13C](-4)    0.000e+000
-   [13C]H4        0.000e+000  0.000e+000  -126.325  -126.324     0.001     (0)  
-[13C](4)     6.473e-005
-   H[13C]O3-      5.221e-005  4.776e-005    -4.282    -4.321    -0.039     (0)  
-   [13C]O2        1.096e-005  1.098e-005    -4.960    -4.960     0.001     (0)  
-   CaH[13C]O3+    1.102e-006  1.011e-006    -5.958    -5.995    -0.037     (0)  
-   H[13C]O2[18O]-  1.042e-007  9.530e-008    -6.982    -7.021    -0.039     (0)  
-   H[13C][18O]O2-  1.042e-007  9.530e-008    -6.982    -7.021    -0.039     (0)  
-   H[13C]O[18O]O-  1.042e-007  9.530e-008    -6.982    -7.021    -0.039     (0)  
-   Ca[13C]O3      6.053e-008  6.062e-008    -7.218    -7.217     0.001     (0)  
-   [13C]O[18O]    4.557e-008  4.564e-008    -7.341    -7.341     0.001     (0)  
-   [13C]O3-2      3.105e-008  2.175e-008    -7.508    -7.663    -0.155     (0)  
-   CaH[13C]O[18O]O+  2.200e-009  2.018e-009    -8.658    -8.695    -0.037     (0)  
-   CaH[13C][18O]O2+  2.200e-009  2.018e-009    -8.658    -8.695    -0.037     (0)  
-   CaH[13C]O2[18O]+  2.200e-009  2.018e-009    -8.658    -8.695    -0.037     (0)  
-   Ca[13C]O2[18O]  3.623e-010  3.629e-010    -9.441    -9.440     0.001     (0)  
-   H[13C][18O]O[18O]-  2.078e-010  1.901e-010    -9.682    -9.721    -0.039     (0)  
-   H[13C][18O]2O-  2.078e-010  1.901e-010    -9.682    -9.721    -0.039     (0)  
-   H[13C]O[18O]2-  2.078e-010  1.901e-010    -9.682    -9.721    -0.039     (0)  
-   [13C]O2[18O]-2  1.858e-010  1.302e-010    -9.731    -9.885    -0.155     (0)  
-[14C](-4)    0.000e+000
-   [14C]H4        0.000e+000  0.000e+000  -136.759  -136.758     0.001     (0)  
-[14C](4)     2.398e-015
-   H[14C]O3-      1.937e-015  1.772e-015   -14.713   -14.752    -0.039     (0)  
-   [14C]O2        4.031e-016  4.037e-016   -15.395   -15.394     0.001     (0)  
-   CaH[14C]O3+    4.090e-017  3.752e-017   -16.388   -16.426    -0.037     (0)  
-   H[14C][18O]O2-  3.865e-018  3.536e-018   -17.413   -17.452    -0.039     (0)  
-   H[14C]O[18O]O-  3.865e-018  3.536e-018   -17.413   -17.452    -0.039     (0)  
-   H[14C]O2[18O]-  3.865e-018  3.536e-018   -17.413   -17.452    -0.039     (0)  
-   Ca[14C]O3      2.242e-018  2.246e-018   -17.649   -17.649     0.001     (0)  
-   [14C]O[18O]    1.676e-018  1.679e-018   -17.776   -17.775     0.001     (0)  
-   [14C]O3-2      1.150e-018  8.058e-019   -17.939   -18.094    -0.155     (0)  
-   CaH[14C]O2[18O]+  8.161e-020  7.486e-020   -19.088   -19.126    -0.037     (0)  
-   CaH[14C][18O]O2+  8.161e-020  7.486e-020   -19.088   -19.126    -0.037     (0)  
-   CaH[14C]O[18O]O+  8.161e-020  7.486e-020   -19.088   -19.126    -0.037     (0)  
-   Ca[14C]O2[18O]  1.342e-020  1.344e-020   -19.872   -19.871     0.001     (0)  
-   H[14C][18O]O[18O]-  7.711e-021  7.054e-021   -20.113   -20.152    -0.039     (0)  
-   H[14C]O[18O]2-  7.711e-021  7.054e-021   -20.113   -20.152    -0.039     (0)  
-   H[14C][18O]2O-  7.711e-021  7.054e-021   -20.113   -20.152    -0.039     (0)  
-   [14C]O2[18O]-2  6.885e-021  4.823e-021   -20.162   -20.317    -0.155     (0)  
-[18O](-2)    1.109e-001
-   H2[18O]        1.108e-001  1.991e-003    -0.955    -2.701    -1.746     (0)  
-   HCO2[18O]-     9.385e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   HC[18O]O2-     9.385e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-     9.385e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   CO[18O]        4.141e-006  4.148e-006    -5.383    -5.382     0.001     (0)  
-   CaHCO2[18O]+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-[18O](0)     2.499e-016
-   O[18O]         2.494e-016  2.498e-016   -15.603   -15.602     0.001     (0)  
-   [18O]2         2.488e-019  2.492e-019   -18.604   -18.604     0.001     (0)  
-
-------------------------------Saturation indices-------------------------------
-
-	Phase               SI   log IAP   log K(298 K,   1 atm)
-
-	[13C][18O]2(g)   -8.86    -10.36   -1.50  [13C][18O]2
-	[13C]H4(g)     -123.46   -126.32   -2.86  [13C]H4
-	[13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
-	[13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
-	[14C][18O]2(g)  -19.29    -20.79   -1.50  [14C][18O]2
-	[14C]H4(g)     -133.90   -136.76   -2.86  [14C]H4
-	[14C]O2(g)      -13.93    -15.39   -1.47  [14C]O2
-	[14C]O[18O](g)  -16.31    -18.09   -1.79  [14C]O[18O]
-	[18O]2(g)       -16.31    -18.60   -2.29  [18O]2
-	C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
-	Ca[13C][18O]3(s) -10.02     -1.87    8.16  Ca[13C][18O]3
-	Ca[13C]O2[18O](s)  -4.17      3.53    7.71  Ca[13C]O2[18O]
-	Ca[13C]O3(s)     -1.96      6.23    8.20  Ca[13C]O3
-	Ca[13C]O[18O]2(s)  -6.86      0.83    7.69  Ca[13C]O[18O]2
-	Ca[14C][18O]3(s) -20.45    -12.30    8.15  Ca[14C][18O]3
-	Ca[14C]O2[18O](s) -14.60     -6.90    7.70  Ca[14C]O2[18O]
-	Ca[14C]O3(s)    -12.39     -4.20    8.19  Ca[14C]O3
-	Ca[14C]O[18O]2(s) -17.29     -9.60    7.69  Ca[14C]O[18O]2
-	CaC[18O]3(s)     -8.07      0.09    8.16  CaC[18O]3
-	CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
-	CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
-	Calcite          -0.01     -8.49   -8.48  CaCO3
-	CH4(g)         -121.51   -124.37   -2.86  CH4
-	CO2(g)           -1.53     -3.00   -1.47  CO2
-	CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-	H2(g)           -36.44    -39.59   -3.15  H2
-	H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
-	H2O(g)           -1.51     -0.00    1.51  H2O
-	O2(g)           -10.31    -13.20   -2.89  O2
-	O[18O](g)       -13.01    -15.90   -2.89  O[18O]
-
-
-Reaction step 14.
-
-Using solution 1.	
-Using solid solution assemblage 1.	With [14C]
-Using reaction 1.	
-
-Reaction 1.	
-
-	 5.000e-004 moles of the following reaction have been added:
-
-	                 Relative
-	Reactant            moles
-
-	CaCO2[18O](s)        0.00608
-	CaCO[18O]2(s)        0.00001
-	CaC[18O]3(s)         0.00000
-	Ca[13C]O2[18O](s)      0.00007
-	Ca[13C]O3(s)         0.01101
-	Ca[13C]O[18O]2(s)      0.00000
-	Ca[13C][18O]3(s)      0.00000
-	Calcite              0.98283
-
-	                 Relative
-	Element             moles
-	C                    0.98893
-	Ca                   1.00000
-	O                    2.99384
-	[13C]                0.01108
-	[18O]                0.00618
-
-----------------------------------User print-----------------------------------
-
-Calcite added:            14  7.0000e-003  5.0000e-004 
-
---------------------------------Solid solutions--------------------------------
-
-
-Solid solution                Component        Moles  Delta moles   Mole fract
-
-Calcite                                    4.56e-003
-                                Calcite    4.48e-003    4.91e-004    9.83e-001
-                          CaCO2[18O](s)    2.76e-005    3.03e-006    6.05e-003
-                          CaCO[18O]2(s)    5.66e-008    6.21e-009    1.24e-005
-                           CaC[18O]3(s)    3.87e-011    4.25e-012    8.50e-009
-                           Ca[13C]O3(s)    4.98e-005    5.48e-006    1.09e-002
-                      Ca[13C]O2[18O](s)    3.07e-007    3.38e-008    6.73e-005
-                      Ca[13C]O[18O]2(s)    6.30e-010    6.93e-011    1.38e-007
-                       Ca[13C][18O]3(s)    4.31e-013    4.74e-014    9.46e-011
-                           Ca[14C]O3(s)    1.76e-015    1.14e-016    3.87e-013
-                      Ca[14C]O2[18O](s)    1.09e-017    7.03e-019    2.38e-015
-                      Ca[14C]O[18O]2(s)    2.23e-020    1.44e-021    4.89e-018
-                       Ca[14C][18O]3(s)    1.52e-023    9.88e-025    3.35e-021
-
---------------------------------Isotope Ratios---------------------------------
-
-            Isotope Ratio	       Ratio	    Input Units
-
-     R(18O)              	1.99519e-003	        -4.9943  permil    
-     R(13C)              	1.10868e-002	        -8.3553  permil    
-     R(14C)              	3.90860e-013	          33.24  pmc       
-     R(18O) H2O(l)       	1.99518e-003	        -4.9958  permil    
-     R(18O) OH-          	1.92122e-003	        -41.883  permil    
-     R(18O) H3O+         	2.04132e-003	         18.012  permil    
-     R(18O) O2(aq)       	1.99518e-003	        -4.9958  permil    
-     R(13C) CO2(aq)      	1.10074e-002	        -15.452  permil    
-     R(14C) CO2(aq)      	3.85281e-013	         32.765  pmc       
-     R(18O) CO2(aq)      	2.07915e-003	         36.878  permil    
-     R(18O) HCO3-        	1.99518e-003	        -4.9958  permil    
-     R(13C) HCO3-        	1.11032e-002	        -6.8866  permil    
-     R(14C) HCO3-        	3.92014e-013	         33.338  pmc       
-     R(18O) CO3-2        	1.99518e-003	        -4.9958  permil    
-     R(13C) CO3-2        	1.10873e-002	        -8.3119  permil    
-     R(14C) CO3-2        	3.90890e-013	         33.242  pmc       
-     R(18O) Calcite      	2.05262e-003	          23.65  permil    
-     R(13C) Calcite      	1.11252e-002	        -4.9196  permil    
-     R(14C) Calcite      	3.93569e-013	          33.47  pmc       
-
---------------------------------Isotope Alphas---------------------------------
-
-                                                              1000ln(Alpha)
-                                                         ----------------------
-     Isotope Ratio                   Solution alpha      Solution        25.0 C
-
-Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
-Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
-Alpha 18O O2(aq)/H2O(l)                           1  -2.2895e-009             0
-Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1  -6.7724e-012             0
-Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
-Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1  -1.6314e-009             0
-Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
-Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
-Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
-Alpha 13C Calcite/CO2(aq)                    1.0107        10.641        10.641
-Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	C                5.840e-003  5.823e-003
-	Ca               2.451e-003  2.444e-003
-	[13C]            6.475e-005  6.456e-005
-	[14C]            2.283e-015  2.276e-015
-	[18O]            1.109e-001  1.106e-001
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   6.989      Charge balance
-                                       pe  =  11.225      Adjusted to redox equilibrium
-                        Activity of water  =   0.998
-                           Ionic strength  =  7.138e-003
-                       Mass of water (kg)  =  9.971e-001
-                 Total alkalinity (eq/kg)  =  4.902e-003
-                       Total CO2 (mol/kg)  =  5.840e-003
-                      Temperature (deg C)  =  25.00
-                  Electrical balance (eq)  = -4.784e-015
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =   9
-                                  Total H  = 1.110126e+002
-                                  Total O  = 5.540996e+001
-
-----------------------------Distribution of species----------------------------
-
-                                               Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
-
-   H3O+           1.111e-007  1.027e-007    -6.954    -6.989    -0.034     (0)  
-   OH-            1.063e-007  9.713e-008    -6.973    -7.013    -0.039     (0)  
-   H2O            5.556e+001  9.980e-001     1.745    -0.001     0.000     18.07
-C(-4)        0.000e+000
-   CH4            0.000e+000  0.000e+000  -124.312  -124.311     0.001     (0)  
-C(4)         5.840e-003
-   HCO3-          4.704e-003  4.303e-003    -2.328    -2.366    -0.039     (0)  
-   CO2            9.959e-004  9.975e-004    -3.002    -3.001     0.001     (0)  
-   CaHCO3+        9.933e-005  9.112e-005    -4.003    -4.040    -0.037     (0)  
-   HC[18O]O2-     9.385e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-     9.385e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   HCO2[18O]-     9.385e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   CaCO3          5.461e-006  5.470e-006    -5.263    -5.262     0.001     (0)  
-   CO[18O]        4.141e-006  4.148e-006    -5.383    -5.382     0.001     (0)  
-   CO3-2          2.801e-006  1.962e-006    -5.553    -5.707    -0.155     (0)  
-   CaHCO2[18O]+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaCO2[18O]     3.269e-008  3.274e-008    -7.486    -7.485     0.001     (0)  
-   HC[18O]O[18O]-  1.872e-008  1.713e-008    -7.728    -7.766    -0.039     (0)  
-   HCO[18O]2-     1.872e-008  1.713e-008    -7.728    -7.766    -0.039     (0)  
-   HC[18O]2O-     1.872e-008  1.713e-008    -7.728    -7.766    -0.039     (0)  
-   CO2[18O]-2     1.677e-008  1.175e-008    -7.776    -7.930    -0.155     (0)  
-Ca           2.451e-003
-   Ca+2           2.345e-003  1.659e-003    -2.630    -2.780    -0.150     (0)  
-   CaHCO3+        9.933e-005  9.112e-005    -4.003    -4.040    -0.037     (0)  
-   CaCO3          5.461e-006  5.470e-006    -5.263    -5.262     0.001     (0)  
-   CaH[13C]O3+    1.103e-006  1.012e-006    -5.957    -5.995    -0.037     (0)  
-   CaHCO2[18O]+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   Ca[13C]O3      6.055e-008  6.065e-008    -7.218    -7.217     0.001     (0)  
-   CaCO2[18O]     3.269e-008  3.274e-008    -7.486    -7.485     0.001     (0)  
-H(0)         5.307e-040
-   H2             2.653e-040  2.658e-040   -39.576   -39.575     0.001     (0)  
-O(0)         1.178e-013
-   O2             5.868e-014  5.878e-014   -13.231   -13.231     0.001     (0)  
-   O[18O]         2.342e-016  2.346e-016   -15.630   -15.630     0.001     (0)  
-[13C](-4)    0.000e+000
-   [13C]H4        0.000e+000  0.000e+000  -126.270  -126.269     0.001     (0)  
-[13C](4)     6.475e-005
-   H[13C]O3-      5.223e-005  4.778e-005    -4.282    -4.321    -0.039     (0)  
-   [13C]O2        1.096e-005  1.098e-005    -4.960    -4.959     0.001     (0)  
-   CaH[13C]O3+    1.103e-006  1.012e-006    -5.957    -5.995    -0.037     (0)  
-   H[13C][18O]O2-  1.042e-007  9.533e-008    -6.982    -7.021    -0.039     (0)  
-   H[13C]O[18O]O-  1.042e-007  9.533e-008    -6.982    -7.021    -0.039     (0)  
-   H[13C]O2[18O]-  1.042e-007  9.533e-008    -6.982    -7.021    -0.039     (0)  
-   Ca[13C]O3      6.055e-008  6.065e-008    -7.218    -7.217     0.001     (0)  
-   [13C]O[18O]    4.558e-008  4.566e-008    -7.341    -7.340     0.001     (0)  
-   [13C]O3-2      3.106e-008  2.176e-008    -7.508    -7.662    -0.155     (0)  
-   CaH[13C][18O]O2+  2.200e-009  2.019e-009    -8.657    -8.695    -0.037     (0)  
-   CaH[13C]O2[18O]+  2.200e-009  2.019e-009    -8.657    -8.695    -0.037     (0)  
-   CaH[13C]O[18O]O+  2.200e-009  2.019e-009    -8.657    -8.695    -0.037     (0)  
-   Ca[13C]O2[18O]  3.624e-010  3.630e-010    -9.441    -9.440     0.001     (0)  
-   H[13C][18O]O[18O]-  2.079e-010  1.902e-010    -9.682    -9.721    -0.039     (0)  
-   H[13C][18O]2O-  2.079e-010  1.902e-010    -9.682    -9.721    -0.039     (0)  
-   H[13C]O[18O]2-  2.079e-010  1.902e-010    -9.682    -9.721    -0.039     (0)  
-   [13C]O2[18O]-2  1.859e-010  1.302e-010    -9.731    -9.885    -0.155     (0)  
-[14C](-4)    0.000e+000
-   [14C]H4        0.000e+000  0.000e+000  -136.726  -136.725     0.001     (0)  
-[14C](4)     2.283e-015
-   H[14C]O3-      1.844e-015  1.687e-015   -14.734   -14.773    -0.039     (0)  
-   [14C]O2        3.837e-016  3.843e-016   -15.416   -15.415     0.001     (0)  
-   CaH[14C]O3+    3.894e-017  3.572e-017   -16.410   -16.447    -0.037     (0)  
-   H[14C][18O]O2-  3.679e-018  3.366e-018   -17.434   -17.473    -0.039     (0)  
-   H[14C]O[18O]O-  3.679e-018  3.366e-018   -17.434   -17.473    -0.039     (0)  
-   H[14C]O2[18O]-  3.679e-018  3.366e-018   -17.434   -17.473    -0.039     (0)  
-   Ca[14C]O3      2.135e-018  2.138e-018   -17.671   -17.670     0.001     (0)  
-   [14C]O[18O]    1.595e-018  1.598e-018   -17.797   -17.796     0.001     (0)  
-   [14C]O3-2      1.095e-018  7.671e-019   -17.961   -18.115    -0.155     (0)  
-   CaH[14C]O2[18O]+  7.769e-020  7.127e-020   -19.110   -19.147    -0.037     (0)  
-   CaH[14C][18O]O2+  7.769e-020  7.127e-020   -19.110   -19.147    -0.037     (0)  
-   CaH[14C]O[18O]O+  7.769e-020  7.127e-020   -19.110   -19.147    -0.037     (0)  
-   Ca[14C]O2[18O]  1.278e-020  1.280e-020   -19.894   -19.893     0.001     (0)  
-   H[14C]O[18O]2-  7.340e-021  6.715e-021   -20.134   -20.173    -0.039     (0)  
-   H[14C][18O]2O-  7.340e-021  6.715e-021   -20.134   -20.173    -0.039     (0)  
-   H[14C][18O]O[18O]-  7.340e-021  6.715e-021   -20.134   -20.173    -0.039     (0)  
-   [14C]O2[18O]-2  6.554e-021  4.592e-021   -20.183   -20.338    -0.155     (0)  
-[18O](-2)    1.109e-001
-   H2[18O]        1.108e-001  1.991e-003    -0.955    -2.701    -1.746     (0)  
-   HCO2[18O]-     9.385e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   HC[18O]O2-     9.385e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-     9.385e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   CO[18O]        4.141e-006  4.148e-006    -5.383    -5.382     0.001     (0)  
-   CaHCO2[18O]+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-[18O](0)     2.346e-016
-   O[18O]         2.342e-016  2.346e-016   -15.630   -15.630     0.001     (0)  
-   [18O]2         2.336e-019  2.340e-019   -18.632   -18.631     0.001     (0)  
-
-------------------------------Saturation indices-------------------------------
-
-	Phase               SI   log IAP   log K(298 K,   1 atm)
-
-	[13C][18O]2(g)   -8.86    -10.36   -1.50  [13C][18O]2
-	[13C]H4(g)     -123.41   -126.27   -2.86  [13C]H4
-	[13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
-	[13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
-	[14C][18O]2(g)  -19.31    -20.82   -1.50  [14C][18O]2
-	[14C]H4(g)     -133.87   -136.73   -2.86  [14C]H4
-	[14C]O2(g)      -13.95    -15.42   -1.47  [14C]O2
-	[14C]O[18O](g)  -16.33    -18.12   -1.79  [14C]O[18O]
-	[18O]2(g)       -16.34    -18.63   -2.29  [18O]2
-	C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
-	Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
-	Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
-	Ca[13C]O3(s)     -1.96      6.24    8.20  Ca[13C]O3
-	Ca[13C]O[18O]2(s)  -6.86      0.84    7.69  Ca[13C]O[18O]2
-	Ca[14C][18O]3(s) -20.48    -12.32    8.15  Ca[14C][18O]3
-	Ca[14C]O2[18O](s) -14.62     -6.92    7.70  Ca[14C]O2[18O]
-	Ca[14C]O3(s)    -12.41     -4.22    8.19  Ca[14C]O3
-	Ca[14C]O[18O]2(s) -17.31     -9.62    7.69  Ca[14C]O[18O]2
-	CaC[18O]3(s)     -8.07      0.09    8.16  CaC[18O]3
-	CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
-	CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
-	Calcite          -0.01     -8.49   -8.48  CaCO3
-	CH4(g)         -121.45   -124.31   -2.86  CH4
-	CO2(g)           -1.53     -3.00   -1.47  CO2
-	CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-	H2(g)           -36.43    -39.58   -3.15  H2
-	H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
-	H2O(g)           -1.51     -0.00    1.51  H2O
-	O2(g)           -10.34    -13.23   -2.89  O2
-	O[18O](g)       -13.04    -15.93   -2.89  O[18O]
-
-
-Reaction step 15.
-
-Using solution 1.	
-Using solid solution assemblage 1.	With [14C]
-Using reaction 1.	
-
-Reaction 1.	
-
-	 5.000e-004 moles of the following reaction have been added:
-
-	                 Relative
-	Reactant            moles
-
-	CaCO2[18O](s)        0.00608
-	CaCO[18O]2(s)        0.00001
-	CaC[18O]3(s)         0.00000
-	Ca[13C]O2[18O](s)      0.00007
-	Ca[13C]O3(s)         0.01101
-	Ca[13C]O[18O]2(s)      0.00000
-	Ca[13C][18O]3(s)      0.00000
-	Calcite              0.98283
-
-	                 Relative
-	Element             moles
-	C                    0.98893
-	Ca                   1.00000
-	O                    2.99384
-	[13C]                0.01108
-	[18O]                0.00618
-
-----------------------------------User print-----------------------------------
-
-Calcite added:            15  7.5000e-003  5.0000e-004 
-
---------------------------------Solid solutions--------------------------------
-
-
-Solid solution                Component        Moles  Delta moles   Mole fract
-
-Calcite                                    5.06e-003
-                                Calcite    4.97e-003    4.91e-004    9.83e-001
-                          CaCO2[18O](s)    3.06e-005    3.03e-006    6.05e-003
-                          CaCO[18O]2(s)    6.28e-008    6.21e-009    1.24e-005
-                           CaC[18O]3(s)    4.30e-011    4.25e-012    8.50e-009
-                           Ca[13C]O3(s)    5.53e-005    5.49e-006    1.09e-002
-                      Ca[13C]O2[18O](s)    3.41e-007    3.38e-008    6.74e-005
-                      Ca[13C]O[18O]2(s)    6.99e-010    6.93e-011    1.38e-007
-                       Ca[13C][18O]3(s)    4.78e-013    4.74e-014    9.46e-011
-                           Ca[14C]O3(s)    1.87e-015    1.04e-016    3.69e-013
-                      Ca[14C]O2[18O](s)    1.15e-017    6.39e-019    2.27e-015
-                      Ca[14C]O[18O]2(s)    2.36e-020    1.31e-021    4.67e-018
-                       Ca[14C][18O]3(s)    1.61e-023    8.97e-025    3.19e-021
-
---------------------------------Isotope Ratios---------------------------------
-
-            Isotope Ratio	       Ratio	    Input Units
-
-     R(18O)              	1.99519e-003	        -4.9941  permil    
-     R(13C)              	1.10904e-002	        -8.0364  permil    
-     R(14C)              	3.72937e-013	         31.715  pmc       
-     R(18O) H2O(l)       	1.99518e-003	        -4.9957  permil    
-     R(18O) OH-          	1.92122e-003	        -41.883  permil    
-     R(18O) H3O+         	2.04132e-003	         18.012  permil    
-     R(18O) O2(aq)       	1.99518e-003	        -4.9957  permil    
-     R(13C) CO2(aq)      	1.10110e-002	        -15.135  permil    
-     R(14C) CO2(aq)      	3.67615e-013	         31.263  pmc       
-     R(18O) CO2(aq)      	2.07915e-003	         36.878  permil    
-     R(18O) HCO3-        	1.99518e-003	        -4.9957  permil    
-     R(13C) HCO3-        	1.11068e-002	        -6.5673  permil    
-     R(14C) HCO3-        	3.74039e-013	         31.809  pmc       
-     R(18O) CO3-2        	1.99518e-003	        -4.9957  permil    
-     R(13C) CO3-2        	1.10908e-002	         -7.993  permil    
-     R(14C) CO3-2        	3.72966e-013	         31.718  pmc       
-     R(18O) Calcite      	2.05262e-003	         23.651  permil    
-     R(13C) Calcite      	1.11288e-002	        -4.5996  permil    
-     R(14C) Calcite      	3.75522e-013	         31.935  pmc       
-
---------------------------------Isotope Alphas---------------------------------
-
-                                                              1000ln(Alpha)
-                                                         ----------------------
-     Isotope Ratio                   Solution alpha      Solution        25.0 C
-
-Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
-Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
-Alpha 18O O2(aq)/H2O(l)                           1  -2.2761e-009             0
-Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1  -5.4401e-012             0
-Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
-Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1  -1.6998e-009             0
-Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
-Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
-Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
-Alpha 13C Calcite/CO2(aq)                    1.0107        10.641        10.641
-Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	C                5.840e-003  5.823e-003
-	Ca               2.451e-003  2.444e-003
-	[13C]            6.477e-005  6.458e-005
-	[14C]            2.178e-015  2.172e-015
-	[18O]            1.109e-001  1.106e-001
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   6.989      Charge balance
-                                       pe  =  11.183      Adjusted to redox equilibrium
-                        Activity of water  =   0.998
-                           Ionic strength  =  7.138e-003
-                       Mass of water (kg)  =  9.971e-001
-                 Total alkalinity (eq/kg)  =  4.902e-003
-                       Total CO2 (mol/kg)  =  5.840e-003
-                      Temperature (deg C)  =  25.00
-                  Electrical balance (eq)  = -4.800e-015
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =   9
-                                  Total H  = 1.110126e+002
-                                  Total O  = 5.540996e+001
-
-----------------------------Distribution of species----------------------------
-
-                                               Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
-
-   H3O+           1.111e-007  1.027e-007    -6.954    -6.989    -0.034     (0)  
-   OH-            1.063e-007  9.713e-008    -6.973    -7.013    -0.039     (0)  
-   H2O            5.556e+001  9.980e-001     1.745    -0.001     0.000     18.07
-C(-4)        0.000e+000
-   CH4            0.000e+000  0.000e+000  -123.976  -123.975     0.001     (0)  
-C(4)         5.840e-003
-   HCO3-          4.704e-003  4.303e-003    -2.328    -2.366    -0.039     (0)  
-   CO2            9.959e-004  9.975e-004    -3.002    -3.001     0.001     (0)  
-   CaHCO3+        9.933e-005  9.112e-005    -4.003    -4.040    -0.037     (0)  
-   HCO[18O]O-     9.385e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   HCO2[18O]-     9.385e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   HC[18O]O2-     9.385e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   CaCO3          5.461e-006  5.470e-006    -5.263    -5.262     0.001     (0)  
-   CO[18O]        4.141e-006  4.148e-006    -5.383    -5.382     0.001     (0)  
-   CO3-2          2.801e-006  1.962e-006    -5.553    -5.707    -0.155     (0)  
-   CaHCO2[18O]+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaCO2[18O]     3.269e-008  3.274e-008    -7.486    -7.485     0.001     (0)  
-   HC[18O]O[18O]-  1.872e-008  1.713e-008    -7.728    -7.766    -0.039     (0)  
-   HCO[18O]2-     1.872e-008  1.713e-008    -7.728    -7.766    -0.039     (0)  
-   HC[18O]2O-     1.872e-008  1.713e-008    -7.728    -7.766    -0.039     (0)  
-   CO2[18O]-2     1.677e-008  1.175e-008    -7.776    -7.930    -0.155     (0)  
-Ca           2.451e-003
-   Ca+2           2.345e-003  1.659e-003    -2.630    -2.780    -0.150     (0)  
-   CaHCO3+        9.933e-005  9.112e-005    -4.003    -4.040    -0.037     (0)  
-   CaCO3          5.461e-006  5.470e-006    -5.263    -5.262     0.001     (0)  
-   CaH[13C]O3+    1.103e-006  1.012e-006    -5.957    -5.995    -0.037     (0)  
-   CaHCO2[18O]+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   Ca[13C]O3      6.057e-008  6.067e-008    -7.218    -7.217     0.001     (0)  
-   CaCO2[18O]     3.269e-008  3.274e-008    -7.486    -7.485     0.001     (0)  
-H(0)         6.438e-040
-   H2             3.219e-040  3.224e-040   -39.492   -39.492     0.001     (0)  
-O(0)         8.006e-014
-   O2             3.987e-014  3.994e-014   -13.399   -13.399     0.001     (0)  
-   O[18O]         1.591e-016  1.594e-016   -15.798   -15.798     0.001     (0)  
-[13C](-4)    0.000e+000
-   [13C]H4        0.000e+000  0.000e+000  -125.934  -125.934     0.001     (0)  
-[13C](4)     6.477e-005
-   H[13C]O3-      5.224e-005  4.780e-005    -4.282    -4.321    -0.039     (0)  
-   [13C]O2        1.097e-005  1.098e-005    -4.960    -4.959     0.001     (0)  
-   CaH[13C]O3+    1.103e-006  1.012e-006    -5.957    -5.995    -0.037     (0)  
-   H[13C]O[18O]O-  1.042e-007  9.536e-008    -6.982    -7.021    -0.039     (0)  
-   H[13C]O2[18O]-  1.042e-007  9.536e-008    -6.982    -7.021    -0.039     (0)  
-   H[13C][18O]O2-  1.042e-007  9.536e-008    -6.982    -7.021    -0.039     (0)  
-   Ca[13C]O3      6.057e-008  6.067e-008    -7.218    -7.217     0.001     (0)  
-   [13C]O[18O]    4.560e-008  4.567e-008    -7.341    -7.340     0.001     (0)  
-   [13C]O3-2      3.107e-008  2.177e-008    -7.508    -7.662    -0.155     (0)  
-   CaH[13C]O2[18O]+  2.201e-009  2.019e-009    -8.657    -8.695    -0.037     (0)  
-   CaH[13C]O[18O]O+  2.201e-009  2.019e-009    -8.657    -8.695    -0.037     (0)  
-   CaH[13C][18O]O2+  2.201e-009  2.019e-009    -8.657    -8.695    -0.037     (0)  
-   Ca[13C]O2[18O]  3.625e-010  3.631e-010    -9.441    -9.440     0.001     (0)  
-   H[13C][18O]O[18O]-  2.080e-010  1.903e-010    -9.682    -9.721    -0.039     (0)  
-   H[13C][18O]2O-  2.080e-010  1.903e-010    -9.682    -9.721    -0.039     (0)  
-   H[13C]O[18O]2-  2.080e-010  1.903e-010    -9.682    -9.721    -0.039     (0)  
-   [13C]O2[18O]-2  1.860e-010  1.303e-010    -9.731    -9.885    -0.155     (0)  
-[14C](-4)    0.000e+000
-   [14C]H4        0.000e+000  0.000e+000  -136.411  -136.410     0.001     (0)  
-[14C](4)     2.178e-015
-   H[14C]O3-      1.759e-015  1.610e-015   -14.755   -14.793    -0.039     (0)  
-   [14C]O2        3.661e-016  3.667e-016   -15.436   -15.436     0.001     (0)  
-   CaH[14C]O3+    3.715e-017  3.408e-017   -16.430   -16.467    -0.037     (0)  
-   H[14C][18O]O2-  3.510e-018  3.211e-018   -17.455   -17.493    -0.039     (0)  
-   H[14C]O[18O]O-  3.510e-018  3.211e-018   -17.455   -17.493    -0.039     (0)  
-   H[14C]O2[18O]-  3.510e-018  3.211e-018   -17.455   -17.493    -0.039     (0)  
-   Ca[14C]O3      2.037e-018  2.040e-018   -17.691   -17.690     0.001     (0)  
-   [14C]O[18O]    1.522e-018  1.525e-018   -17.817   -17.817     0.001     (0)  
-   [14C]O3-2      1.045e-018  7.319e-019   -17.981   -18.136    -0.155     (0)  
-   CaH[14C]O2[18O]+  7.413e-020  6.800e-020   -19.130   -19.168    -0.037     (0)  
-   CaH[14C][18O]O2+  7.413e-020  6.800e-020   -19.130   -19.168    -0.037     (0)  
-   CaH[14C]O[18O]O+  7.413e-020  6.800e-020   -19.130   -19.168    -0.037     (0)  
-   Ca[14C]O2[18O]  1.219e-020  1.221e-020   -19.914   -19.913     0.001     (0)  
-   H[14C][18O]2O-  7.004e-021  6.407e-021   -20.155   -20.193    -0.039     (0)  
-   H[14C][18O]O[18O]-  7.004e-021  6.407e-021   -20.155   -20.193    -0.039     (0)  
-   H[14C]O[18O]2-  7.004e-021  6.407e-021   -20.155   -20.193    -0.039     (0)  
-   [14C]O2[18O]-2  6.254e-021  4.381e-021   -20.204   -20.358    -0.155     (0)  
-[18O](-2)    1.109e-001
-   H2[18O]        1.108e-001  1.991e-003    -0.955    -2.701    -1.746     (0)  
-   HCO2[18O]-     9.385e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   HC[18O]O2-     9.385e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-     9.385e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   CO[18O]        4.141e-006  4.148e-006    -5.383    -5.382     0.001     (0)  
-   CaHCO2[18O]+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-[18O](0)     1.594e-016
-   O[18O]         1.591e-016  1.594e-016   -15.798   -15.798     0.001     (0)  
-   [18O]2         1.587e-019  1.590e-019   -18.799   -18.799     0.001     (0)  
-
-------------------------------Saturation indices-------------------------------
-
-	Phase               SI   log IAP   log K(298 K,   1 atm)
-
-	[13C][18O]2(g)   -8.86    -10.36   -1.50  [13C][18O]2
-	[13C]H4(g)     -123.07   -125.93   -2.86  [13C]H4
-	[13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
-	[13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
-	[14C][18O]2(g)  -19.33    -20.84   -1.50  [14C][18O]2
-	[14C]H4(g)     -133.55   -136.41   -2.86  [14C]H4
-	[14C]O2(g)      -13.97    -15.44   -1.47  [14C]O2
-	[14C]O[18O](g)  -16.35    -18.14   -1.79  [14C]O[18O]
-	[18O]2(g)       -16.51    -18.80   -2.29  [18O]2
-	C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
-	Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
-	Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
-	Ca[13C]O3(s)     -1.96      6.24    8.20  Ca[13C]O3
-	Ca[13C]O[18O]2(s)  -6.86      0.84    7.69  Ca[13C]O[18O]2
-	Ca[14C][18O]3(s) -20.50    -12.34    8.15  Ca[14C][18O]3
-	Ca[14C]O2[18O](s) -14.64     -6.94    7.70  Ca[14C]O2[18O]
-	Ca[14C]O3(s)    -12.43     -4.24    8.19  Ca[14C]O3
-	Ca[14C]O[18O]2(s) -17.33     -9.64    7.69  Ca[14C]O[18O]2
-	CaC[18O]3(s)     -8.07      0.09    8.16  CaC[18O]3
-	CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
-	CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
-	Calcite          -0.01     -8.49   -8.48  CaCO3
-	CH4(g)         -121.12   -123.98   -2.86  CH4
-	CO2(g)           -1.53     -3.00   -1.47  CO2
-	CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-	H2(g)           -36.34    -39.49   -3.15  H2
-	H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
-	H2O(g)           -1.51     -0.00    1.51  H2O
-	O2(g)           -10.51    -13.40   -2.89  O2
-	O[18O](g)       -13.21    -16.10   -2.89  O[18O]
-
-
-Reaction step 16.
-
-Using solution 1.	
-Using solid solution assemblage 1.	With [14C]
-Using reaction 1.	
-
-Reaction 1.	
-
-	 5.000e-004 moles of the following reaction have been added:
-
-	                 Relative
-	Reactant            moles
-
-	CaCO2[18O](s)        0.00608
-	CaCO[18O]2(s)        0.00001
-	CaC[18O]3(s)         0.00000
-	Ca[13C]O2[18O](s)      0.00007
-	Ca[13C]O3(s)         0.01101
-	Ca[13C]O[18O]2(s)      0.00000
-	Ca[13C][18O]3(s)      0.00000
-	Calcite              0.98283
-
-	                 Relative
-	Element             moles
-	C                    0.98893
-	Ca                   1.00000
-	O                    2.99384
-	[13C]                0.01108
-	[18O]                0.00618
-
-----------------------------------User print-----------------------------------
-
-Calcite added:            16  8.0000e-003  5.0000e-004 
-
---------------------------------Solid solutions--------------------------------
-
-
-Solid solution                Component        Moles  Delta moles   Mole fract
-
-Calcite                                    5.56e-003
-                                Calcite    5.46e-003    4.91e-004    9.83e-001
-                          CaCO2[18O](s)    3.36e-005    3.03e-006    6.05e-003
-                          CaCO[18O]2(s)    6.90e-008    6.21e-009    1.24e-005
-                           CaC[18O]3(s)    4.72e-011    4.25e-012    8.50e-009
-                           Ca[13C]O3(s)    6.08e-005    5.49e-006    1.09e-002
-                      Ca[13C]O2[18O](s)    3.74e-007    3.38e-008    6.74e-005
-                      Ca[13C]O[18O]2(s)    7.68e-010    6.94e-011    1.38e-007
-                       Ca[13C][18O]3(s)    5.26e-013    4.75e-014    9.46e-011
-                           Ca[14C]O3(s)    1.96e-015    9.46e-017    3.53e-013
-                      Ca[14C]O2[18O](s)    1.21e-017    5.83e-019    2.17e-015
-                      Ca[14C]O[18O]2(s)    2.48e-020    1.20e-021    4.46e-018
-                       Ca[14C][18O]3(s)    1.70e-023    8.18e-025    3.05e-021
-
---------------------------------Isotope Ratios---------------------------------
-
-            Isotope Ratio	       Ratio	    Input Units
-
-     R(18O)              	1.99519e-003	         -4.994  permil    
-     R(13C)              	1.10936e-002	        -7.7455  permil    
-     R(14C)              	3.56587e-013	         30.325  pmc       
-     R(18O) H2O(l)       	1.99518e-003	        -4.9955  permil    
-     R(18O) OH-          	1.92122e-003	        -41.883  permil    
-     R(18O) H3O+         	2.04132e-003	         18.012  permil    
-     R(18O) O2(aq)       	1.99518e-003	        -4.9955  permil    
-     R(13C) CO2(aq)      	1.10142e-002	        -14.847  permil    
-     R(14C) CO2(aq)      	3.51497e-013	         29.892  pmc       
-     R(18O) CO2(aq)      	2.07915e-003	         36.878  permil    
-     R(18O) HCO3-        	1.99518e-003	        -4.9955  permil    
-     R(13C) HCO3-        	1.11100e-002	        -6.2759  permil    
-     R(14C) HCO3-        	3.57640e-013	         30.414  pmc       
-     R(18O) CO3-2        	1.99518e-003	        -4.9955  permil    
-     R(13C) CO3-2        	1.10941e-002	         -7.702  permil    
-     R(14C) CO3-2        	3.56614e-013	         30.327  pmc       
-     R(18O) Calcite      	2.05262e-003	         23.651  permil    
-     R(13C) Calcite      	1.11320e-002	        -4.3077  permil    
-     R(14C) Calcite      	3.59058e-013	         30.535  pmc       
-
---------------------------------Isotope Alphas---------------------------------
-
-                                                              1000ln(Alpha)
-                                                         ----------------------
-     Isotope Ratio                   Solution alpha      Solution        25.0 C
-
-Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
-Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
-Alpha 18O O2(aq)/H2O(l)                           1  -2.2491e-009             0
-Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1   1.1102e-012             0
-Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
-Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1  -1.6652e-009             0
-Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
-Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
-Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
-Alpha 13C Calcite/CO2(aq)                    1.0107        10.641        10.641
-Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	C                5.840e-003  5.823e-003
-	Ca               2.451e-003  2.444e-003
-	[13C]            6.479e-005  6.460e-005
-	[14C]            2.083e-015  2.076e-015
-	[18O]            1.109e-001  1.106e-001
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   6.989      Charge balance
-                                       pe  =  11.227      Adjusted to redox equilibrium
-                        Activity of water  =   0.998
-                           Ionic strength  =  7.138e-003
-                       Mass of water (kg)  =  9.971e-001
-                 Total alkalinity (eq/kg)  =  4.902e-003
-                       Total CO2 (mol/kg)  =  5.840e-003
-                      Temperature (deg C)  =  25.00
-                  Electrical balance (eq)  = -4.815e-015
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =   9
-                                  Total H  = 1.110126e+002
-                                  Total O  = 5.540996e+001
-
-----------------------------Distribution of species----------------------------
-
-                                               Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
-
-   H3O+           1.111e-007  1.027e-007    -6.954    -6.989    -0.034     (0)  
-   OH-            1.063e-007  9.713e-008    -6.973    -7.013    -0.039     (0)  
-   H2O            5.556e+001  9.980e-001     1.745    -0.001     0.000     18.07
-C(-4)        0.000e+000
-   CH4            0.000e+000  0.000e+000  -124.327  -124.326     0.001     (0)  
-C(4)         5.840e-003
-   HCO3-          4.704e-003  4.303e-003    -2.328    -2.366    -0.039     (0)  
-   CO2            9.959e-004  9.975e-004    -3.002    -3.001     0.001     (0)  
-   CaHCO3+        9.933e-005  9.112e-005    -4.003    -4.040    -0.037     (0)  
-   HCO2[18O]-     9.385e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   HC[18O]O2-     9.385e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-     9.385e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   CaCO3          5.461e-006  5.470e-006    -5.263    -5.262     0.001     (0)  
-   CO[18O]        4.141e-006  4.148e-006    -5.383    -5.382     0.001     (0)  
-   CO3-2          2.801e-006  1.962e-006    -5.553    -5.707    -0.155     (0)  
-   CaHCO2[18O]+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaCO2[18O]     3.269e-008  3.274e-008    -7.486    -7.485     0.001     (0)  
-   HC[18O]O[18O]-  1.872e-008  1.713e-008    -7.728    -7.766    -0.039     (0)  
-   HCO[18O]2-     1.872e-008  1.713e-008    -7.728    -7.766    -0.039     (0)  
-   HC[18O]2O-     1.872e-008  1.713e-008    -7.728    -7.766    -0.039     (0)  
-   CO2[18O]-2     1.677e-008  1.175e-008    -7.776    -7.930    -0.155     (0)  
-Ca           2.451e-003
-   Ca+2           2.345e-003  1.659e-003    -2.630    -2.780    -0.150     (0)  
-   CaHCO3+        9.933e-005  9.112e-005    -4.003    -4.040    -0.037     (0)  
-   CaCO3          5.461e-006  5.470e-006    -5.263    -5.262     0.001     (0)  
-   CaH[13C]O3+    1.104e-006  1.012e-006    -5.957    -5.995    -0.037     (0)  
-   CaHCO2[18O]+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   Ca[13C]O3      6.058e-008  6.068e-008    -7.218    -7.217     0.001     (0)  
-   CaCO2[18O]     3.269e-008  3.274e-008    -7.486    -7.485     0.001     (0)  
-H(0)         5.260e-040
-   H2             2.630e-040  2.634e-040   -39.580   -39.579     0.001     (0)  
-O(0)         1.199e-013
-   O2             5.974e-014  5.983e-014   -13.224   -13.223     0.001     (0)  
-   O[18O]         2.384e-016  2.388e-016   -15.623   -15.622     0.001     (0)  
-[13C](-4)    0.000e+000
-   [13C]H4        0.000e+000  0.000e+000  -126.285  -126.285     0.001     (0)  
-[13C](4)     6.479e-005
-   H[13C]O3-      5.226e-005  4.781e-005    -4.282    -4.320    -0.039     (0)  
-   [13C]O2        1.097e-005  1.099e-005    -4.960    -4.959     0.001     (0)  
-   CaH[13C]O3+    1.104e-006  1.012e-006    -5.957    -5.995    -0.037     (0)  
-   H[13C]O2[18O]-  1.043e-007  9.539e-008    -6.982    -7.020    -0.039     (0)  
-   H[13C][18O]O2-  1.043e-007  9.539e-008    -6.982    -7.020    -0.039     (0)  
-   H[13C]O[18O]O-  1.043e-007  9.539e-008    -6.982    -7.020    -0.039     (0)  
-   Ca[13C]O3      6.058e-008  6.068e-008    -7.218    -7.217     0.001     (0)  
-   [13C]O[18O]    4.561e-008  4.569e-008    -7.341    -7.340     0.001     (0)  
-   [13C]O3-2      3.108e-008  2.177e-008    -7.508    -7.662    -0.155     (0)  
-   CaH[13C]O[18O]O+  2.202e-009  2.020e-009    -8.657    -8.695    -0.037     (0)  
-   CaH[13C][18O]O2+  2.202e-009  2.020e-009    -8.657    -8.695    -0.037     (0)  
-   CaH[13C]O2[18O]+  2.202e-009  2.020e-009    -8.657    -8.695    -0.037     (0)  
-   Ca[13C]O2[18O]  3.626e-010  3.632e-010    -9.441    -9.440     0.001     (0)  
-   H[13C][18O]O[18O]-  2.080e-010  1.903e-010    -9.682    -9.721    -0.039     (0)  
-   H[13C][18O]2O-  2.080e-010  1.903e-010    -9.682    -9.721    -0.039     (0)  
-   H[13C]O[18O]2-  2.080e-010  1.903e-010    -9.682    -9.721    -0.039     (0)  
-   [13C]O2[18O]-2  1.860e-010  1.303e-010    -9.730    -9.885    -0.155     (0)  
-[14C](-4)    0.000e+000
-   [14C]H4        0.000e+000  0.000e+000  -136.781  -136.781     0.001     (0)  
-[14C](4)     2.083e-015
-   H[14C]O3-      1.682e-015  1.539e-015   -14.774   -14.813    -0.039     (0)  
-   [14C]O2        3.500e-016  3.506e-016   -15.456   -15.455     0.001     (0)  
-   CaH[14C]O3+    3.552e-017  3.259e-017   -16.449   -16.487    -0.037     (0)  
-   H[14C][18O]O2-  3.356e-018  3.071e-018   -17.474   -17.513    -0.039     (0)  
-   H[14C]O[18O]O-  3.356e-018  3.071e-018   -17.474   -17.513    -0.039     (0)  
-   H[14C]O2[18O]-  3.356e-018  3.071e-018   -17.474   -17.513    -0.039     (0)  
-   Ca[14C]O3      1.947e-018  1.951e-018   -17.711   -17.710     0.001     (0)  
-   [14C]O[18O]    1.456e-018  1.458e-018   -17.837   -17.836     0.001     (0)  
-   [14C]O3-2      9.990e-019  6.998e-019   -18.000   -18.155    -0.155     (0)  
-   CaH[14C]O2[18O]+  7.088e-020  6.502e-020   -19.150   -19.187    -0.037     (0)  
-   CaH[14C][18O]O2+  7.088e-020  6.502e-020   -19.150   -19.187    -0.037     (0)  
-   CaH[14C]O[18O]O+  7.088e-020  6.502e-020   -19.150   -19.187    -0.037     (0)  
-   Ca[14C]O2[18O]  1.166e-020  1.168e-020   -19.933   -19.933     0.001     (0)  
-   H[14C][18O]O[18O]-  6.697e-021  6.127e-021   -20.174   -20.213    -0.039     (0)  
-   H[14C]O[18O]2-  6.697e-021  6.127e-021   -20.174   -20.213    -0.039     (0)  
-   H[14C][18O]2O-  6.697e-021  6.127e-021   -20.174   -20.213    -0.039     (0)  
-   [14C]O2[18O]-2  5.980e-021  4.189e-021   -20.223   -20.378    -0.155     (0)  
-[18O](-2)    1.109e-001
-   H2[18O]        1.108e-001  1.991e-003    -0.955    -2.701    -1.746     (0)  
-   HCO2[18O]-     9.385e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   HC[18O]O2-     9.385e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-     9.385e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   CO[18O]        4.141e-006  4.148e-006    -5.383    -5.382     0.001     (0)  
-   CaHCO2[18O]+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-[18O](0)     2.388e-016
-   O[18O]         2.384e-016  2.388e-016   -15.623   -15.622     0.001     (0)  
-   [18O]2         2.378e-019  2.382e-019   -18.624   -18.623     0.001     (0)  
-
-------------------------------Saturation indices-------------------------------
-
-	Phase               SI   log IAP   log K(298 K,   1 atm)
-
-	[13C][18O]2(g)   -8.86    -10.36   -1.50  [13C][18O]2
-	[13C]H4(g)     -123.42   -126.28   -2.86  [13C]H4
-	[13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
-	[13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
-	[14C][18O]2(g)  -19.35    -20.86   -1.50  [14C][18O]2
-	[14C]H4(g)     -133.92   -136.78   -2.86  [14C]H4
-	[14C]O2(g)      -13.99    -15.46   -1.47  [14C]O2
-	[14C]O[18O](g)  -16.37    -18.16   -1.79  [14C]O[18O]
-	[18O]2(g)       -16.33    -18.62   -2.29  [18O]2
-	C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
-	Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
-	Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
-	Ca[13C]O3(s)     -1.96      6.24    8.20  Ca[13C]O3
-	Ca[13C]O[18O]2(s)  -6.86      0.84    7.69  Ca[13C]O[18O]2
-	Ca[14C][18O]3(s) -20.52    -12.36    8.15  Ca[14C][18O]3
-	Ca[14C]O2[18O](s) -14.66     -6.96    7.70  Ca[14C]O2[18O]
-	Ca[14C]O3(s)    -12.45     -4.26    8.19  Ca[14C]O3
-	Ca[14C]O[18O]2(s) -17.35     -9.66    7.69  Ca[14C]O[18O]2
-	CaC[18O]3(s)     -8.07      0.09    8.16  CaC[18O]3
-	CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
-	CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
-	Calcite          -0.01     -8.49   -8.48  CaCO3
-	CH4(g)         -121.47   -124.33   -2.86  CH4
-	CO2(g)           -1.53     -3.00   -1.47  CO2
-	CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-	H2(g)           -36.43    -39.58   -3.15  H2
-	H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
-	H2O(g)           -1.51     -0.00    1.51  H2O
-	O2(g)           -10.33    -13.22   -2.89  O2
-	O[18O](g)       -13.03    -15.92   -2.89  O[18O]
-
-
-Reaction step 17.
-
-Using solution 1.	
-Using solid solution assemblage 1.	With [14C]
-Using reaction 1.	
-
-Reaction 1.	
-
-	 5.000e-004 moles of the following reaction have been added:
-
-	                 Relative
-	Reactant            moles
-
-	CaCO2[18O](s)        0.00608
-	CaCO[18O]2(s)        0.00001
-	CaC[18O]3(s)         0.00000
-	Ca[13C]O2[18O](s)      0.00007
-	Ca[13C]O3(s)         0.01101
-	Ca[13C]O[18O]2(s)      0.00000
-	Ca[13C][18O]3(s)      0.00000
-	Calcite              0.98283
-
-	                 Relative
-	Element             moles
-	C                    0.98893
-	Ca                   1.00000
-	O                    2.99384
-	[13C]                0.01108
-	[18O]                0.00618
-
-----------------------------------User print-----------------------------------
-
-Calcite added:            17  8.5000e-003  5.0000e-004 
-
---------------------------------Solid solutions--------------------------------
-
-
-Solid solution                Component        Moles  Delta moles   Mole fract
-
-Calcite                                    6.06e-003
-                                Calcite    5.95e-003    4.91e-004    9.83e-001
-                          CaCO2[18O](s)    3.67e-005    3.03e-006    6.05e-003
-                          CaCO[18O]2(s)    7.52e-008    6.21e-009    1.24e-005
-                           CaC[18O]3(s)    5.15e-011    4.25e-012    8.50e-009
-                           Ca[13C]O3(s)    6.63e-005    5.49e-006    1.09e-002
-                      Ca[13C]O2[18O](s)    4.08e-007    3.38e-008    6.74e-005
-                      Ca[13C]O[18O]2(s)    8.38e-010    6.94e-011    1.38e-007
-                       Ca[13C][18O]3(s)    5.73e-013    4.75e-014    9.47e-011
-                           Ca[14C]O3(s)    2.05e-015    8.67e-017    3.38e-013
-                      Ca[14C]O2[18O](s)    1.26e-017    5.34e-019    2.08e-015
-                      Ca[14C]O[18O]2(s)    2.59e-020    1.10e-021    4.27e-018
-                       Ca[14C][18O]3(s)    1.77e-023    7.50e-025    2.92e-021
-
---------------------------------Isotope Ratios---------------------------------
-
-            Isotope Ratio	       Ratio	    Input Units
-
-     R(18O)              	1.99519e-003	        -4.9939  permil    
-     R(13C)              	1.10966e-002	        -7.4789  permil    
-     R(14C)              	3.41609e-013	         29.051  pmc       
-     R(18O) H2O(l)       	1.99518e-003	        -4.9954  permil    
-     R(18O) OH-          	1.92122e-003	        -41.883  permil    
-     R(18O) H3O+         	2.04132e-003	         18.012  permil    
-     R(18O) O2(aq)       	1.99518e-003	        -4.9954  permil    
-     R(13C) CO2(aq)      	1.10172e-002	        -14.582  permil    
-     R(14C) CO2(aq)      	3.36734e-013	         28.637  pmc       
-     R(18O) CO2(aq)      	2.07915e-003	         36.878  permil    
-     R(18O) HCO3-        	1.99518e-003	        -4.9954  permil    
-     R(13C) HCO3-        	1.11130e-002	        -6.0089  permil    
-     R(14C) HCO3-        	3.42618e-013	         29.137  pmc       
-     R(18O) CO3-2        	1.99518e-003	        -4.9954  permil    
-     R(13C) CO3-2        	1.10971e-002	        -7.4354  permil    
-     R(14C) CO3-2        	3.41636e-013	         29.053  pmc       
-     R(18O) Calcite      	2.05262e-003	         23.651  permil    
-     R(13C) Calcite      	1.11350e-002	        -4.0402  permil    
-     R(14C) Calcite      	3.43977e-013	         29.253  pmc       
-
---------------------------------Isotope Alphas---------------------------------
-
-                                                              1000ln(Alpha)
-                                                         ----------------------
-     Isotope Ratio                   Solution alpha      Solution        25.0 C
-
-Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
-Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
-Alpha 18O O2(aq)/H2O(l)                           1  -2.2423e-009             0
-Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1  -8.8818e-013             0
-Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
-Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1  -1.7072e-009             0
-Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
-Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
-Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
-Alpha 13C Calcite/CO2(aq)                    1.0107        10.641        10.641
-Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	C                5.840e-003  5.823e-003
-	Ca               2.451e-003  2.444e-003
-	[13C]            6.481e-005  6.462e-005
-	[14C]            1.995e-015  1.989e-015
-	[18O]            1.109e-001  1.106e-001
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   6.989      Charge balance
-                                       pe  =  11.230      Adjusted to redox equilibrium
-                        Activity of water  =   0.998
-                           Ionic strength  =  7.138e-003
-                       Mass of water (kg)  =  9.971e-001
-                 Total alkalinity (eq/kg)  =  4.902e-003
-                       Total CO2 (mol/kg)  =  5.840e-003
-                      Temperature (deg C)  =  25.00
-                  Electrical balance (eq)  = -4.822e-015
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =   9
-                                  Total H  = 1.110126e+002
-                                  Total O  = 5.540996e+001
-
-----------------------------Distribution of species----------------------------
-
-                                               Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
-
-   H3O+           1.111e-007  1.027e-007    -6.954    -6.989    -0.034     (0)  
-   OH-            1.063e-007  9.713e-008    -6.973    -7.013    -0.039     (0)  
-   H2O            5.556e+001  9.980e-001     1.745    -0.001     0.000     18.07
-C(-4)        0.000e+000
-   CH4            0.000e+000  0.000e+000  -124.354  -124.353     0.001     (0)  
-C(4)         5.840e-003
-   HCO3-          4.704e-003  4.303e-003    -2.328    -2.366    -0.039     (0)  
-   CO2            9.959e-004  9.975e-004    -3.002    -3.001     0.001     (0)  
-   CaHCO3+        9.933e-005  9.112e-005    -4.003    -4.040    -0.037     (0)  
-   HC[18O]O2-     9.385e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-     9.385e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   HCO2[18O]-     9.385e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   CaCO3          5.461e-006  5.470e-006    -5.263    -5.262     0.001     (0)  
-   CO[18O]        4.141e-006  4.148e-006    -5.383    -5.382     0.001     (0)  
-   CO3-2          2.801e-006  1.962e-006    -5.553    -5.707    -0.155     (0)  
-   CaHCO2[18O]+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaCO2[18O]     3.269e-008  3.274e-008    -7.486    -7.485     0.001     (0)  
-   HC[18O]O[18O]-  1.872e-008  1.713e-008    -7.728    -7.766    -0.039     (0)  
-   HCO[18O]2-     1.872e-008  1.713e-008    -7.728    -7.766    -0.039     (0)  
-   HC[18O]2O-     1.872e-008  1.713e-008    -7.728    -7.766    -0.039     (0)  
-   CO2[18O]-2     1.677e-008  1.175e-008    -7.776    -7.930    -0.155     (0)  
-Ca           2.451e-003
-   Ca+2           2.345e-003  1.659e-003    -2.630    -2.780    -0.150     (0)  
-   CaHCO3+        9.933e-005  9.112e-005    -4.003    -4.040    -0.037     (0)  
-   CaCO3          5.461e-006  5.470e-006    -5.263    -5.262     0.001     (0)  
-   CaH[13C]O3+    1.104e-006  1.013e-006    -5.957    -5.995    -0.037     (0)  
-   CaHCO2[18O]+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   Ca[13C]O3      6.060e-008  6.070e-008    -7.218    -7.217     0.001     (0)  
-   CaCO2[18O]     3.269e-008  3.274e-008    -7.486    -7.485     0.001     (0)  
-H(0)         5.180e-040
-   H2             2.590e-040  2.594e-040   -39.587   -39.586     0.001     (0)  
-O(0)         1.237e-013
-   O2             6.158e-014  6.168e-014   -13.211   -13.210     0.001     (0)  
-   O[18O]         2.457e-016  2.461e-016   -15.610   -15.609     0.001     (0)  
-[13C](-4)    0.000e+000
-   [13C]H4        0.000e+000  0.000e+000  -126.312  -126.311     0.001     (0)  
-[13C](4)     6.481e-005
-   H[13C]O3-      5.227e-005  4.782e-005    -4.282    -4.320    -0.039     (0)  
-   [13C]O2        1.097e-005  1.099e-005    -4.960    -4.959     0.001     (0)  
-   CaH[13C]O3+    1.104e-006  1.013e-006    -5.957    -5.995    -0.037     (0)  
-   H[13C][18O]O2-  1.043e-007  9.541e-008    -6.982    -7.020    -0.039     (0)  
-   H[13C]O[18O]O-  1.043e-007  9.541e-008    -6.982    -7.020    -0.039     (0)  
-   H[13C]O2[18O]-  1.043e-007  9.541e-008    -6.982    -7.020    -0.039     (0)  
-   Ca[13C]O3      6.060e-008  6.070e-008    -7.218    -7.217     0.001     (0)  
-   [13C]O[18O]    4.562e-008  4.570e-008    -7.341    -7.340     0.001     (0)  
-   [13C]O3-2      3.109e-008  2.178e-008    -7.507    -7.662    -0.155     (0)  
-   CaH[13C][18O]O2+  2.202e-009  2.020e-009    -8.657    -8.695    -0.037     (0)  
-   CaH[13C]O2[18O]+  2.202e-009  2.020e-009    -8.657    -8.695    -0.037     (0)  
-   CaH[13C]O[18O]O+  2.202e-009  2.020e-009    -8.657    -8.695    -0.037     (0)  
-   Ca[13C]O2[18O]  3.627e-010  3.633e-010    -9.440    -9.440     0.001     (0)  
-   H[13C][18O]O[18O]-  2.081e-010  1.904e-010    -9.682    -9.720    -0.039     (0)  
-   H[13C][18O]2O-  2.081e-010  1.904e-010    -9.682    -9.720    -0.039     (0)  
-   H[13C]O[18O]2-  2.081e-010  1.904e-010    -9.682    -9.720    -0.039     (0)  
-   [13C]O2[18O]-2  1.861e-010  1.304e-010    -9.730    -9.885    -0.155     (0)  
-[14C](-4)    0.000e+000
-   [14C]H4        0.000e+000  0.000e+000  -136.826  -136.826     0.001     (0)  
-[14C](4)     1.995e-015
-   H[14C]O3-      1.612e-015  1.474e-015   -14.793   -14.831    -0.039     (0)  
-   [14C]O2        3.353e-016  3.359e-016   -15.475   -15.474     0.001     (0)  
-   CaH[14C]O3+    3.403e-017  3.122e-017   -16.468   -16.506    -0.037     (0)  
-   H[14C][18O]O2-  3.215e-018  2.942e-018   -17.493   -17.531    -0.039     (0)  
-   H[14C]O[18O]O-  3.215e-018  2.942e-018   -17.493   -17.531    -0.039     (0)  
-   H[14C]O2[18O]-  3.215e-018  2.942e-018   -17.493   -17.531    -0.039     (0)  
-   Ca[14C]O3      1.866e-018  1.869e-018   -17.729   -17.728     0.001     (0)  
-   [14C]O[18O]    1.394e-018  1.397e-018   -17.856   -17.855     0.001     (0)  
-   [14C]O3-2      9.570e-019  6.704e-019   -18.019   -18.174    -0.155     (0)  
-   CaH[14C]O2[18O]+  6.790e-020  6.229e-020   -19.168   -19.206    -0.037     (0)  
-   CaH[14C][18O]O2+  6.790e-020  6.229e-020   -19.168   -19.206    -0.037     (0)  
-   CaH[14C]O[18O]O+  6.790e-020  6.229e-020   -19.168   -19.206    -0.037     (0)  
-   Ca[14C]O2[18O]  1.117e-020  1.119e-020   -19.952   -19.951     0.001     (0)  
-   H[14C]O[18O]2-  6.415e-021  5.869e-021   -20.193   -20.231    -0.039     (0)  
-   H[14C][18O]2O-  6.415e-021  5.869e-021   -20.193   -20.231    -0.039     (0)  
-   H[14C][18O]O[18O]-  6.415e-021  5.869e-021   -20.193   -20.231    -0.039     (0)  
-   [14C]O2[18O]-2  5.728e-021  4.013e-021   -20.242   -20.397    -0.155     (0)  
-[18O](-2)    1.109e-001
-   H2[18O]        1.108e-001  1.991e-003    -0.955    -2.701    -1.746     (0)  
-   HCO2[18O]-     9.385e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   HC[18O]O2-     9.385e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-     9.385e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   CO[18O]        4.141e-006  4.148e-006    -5.383    -5.382     0.001     (0)  
-   CaHCO2[18O]+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-[18O](0)     2.462e-016
-   O[18O]         2.457e-016  2.461e-016   -15.610   -15.609     0.001     (0)  
-   [18O]2         2.451e-019  2.455e-019   -18.611   -18.610     0.001     (0)  
-
-------------------------------Saturation indices-------------------------------
-
-	Phase               SI   log IAP   log K(298 K,   1 atm)
-
-	[13C][18O]2(g)   -8.86    -10.36   -1.50  [13C][18O]2
-	[13C]H4(g)     -123.45   -126.31   -2.86  [13C]H4
-	[13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
-	[13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
-	[14C][18O]2(g)  -19.37    -20.87   -1.50  [14C][18O]2
-	[14C]H4(g)     -133.97   -136.83   -2.86  [14C]H4
-	[14C]O2(g)      -14.01    -15.47   -1.47  [14C]O2
-	[14C]O[18O](g)  -16.39    -18.17   -1.79  [14C]O[18O]
-	[18O]2(g)       -16.32    -18.61   -2.29  [18O]2
-	C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
-	Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
-	Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
-	Ca[13C]O3(s)     -1.96      6.24    8.20  Ca[13C]O3
-	Ca[13C]O[18O]2(s)  -6.86      0.84    7.69  Ca[13C]O[18O]2
-	Ca[14C][18O]3(s) -20.53    -12.38    8.15  Ca[14C][18O]3
-	Ca[14C]O2[18O](s) -14.68     -6.98    7.70  Ca[14C]O2[18O]
-	Ca[14C]O3(s)    -12.47     -4.28    8.19  Ca[14C]O3
-	Ca[14C]O[18O]2(s) -17.37     -9.68    7.69  Ca[14C]O[18O]2
-	CaC[18O]3(s)     -8.07      0.09    8.16  CaC[18O]3
-	CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
-	CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
-	Calcite          -0.01     -8.49   -8.48  CaCO3
-	CH4(g)         -121.49   -124.35   -2.86  CH4
-	CO2(g)           -1.53     -3.00   -1.47  CO2
-	CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-	H2(g)           -36.44    -39.59   -3.15  H2
-	H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
-	H2O(g)           -1.51     -0.00    1.51  H2O
-	O2(g)           -10.32    -13.21   -2.89  O2
-	O[18O](g)       -13.02    -15.91   -2.89  O[18O]
-
-
-Reaction step 18.
-
-Using solution 1.	
-Using solid solution assemblage 1.	With [14C]
-Using reaction 1.	
-
-Reaction 1.	
-
-	 5.000e-004 moles of the following reaction have been added:
-
-	                 Relative
-	Reactant            moles
-
-	CaCO2[18O](s)        0.00608
-	CaCO[18O]2(s)        0.00001
-	CaC[18O]3(s)         0.00000
-	Ca[13C]O2[18O](s)      0.00007
-	Ca[13C]O3(s)         0.01101
-	Ca[13C]O[18O]2(s)      0.00000
-	Ca[13C][18O]3(s)      0.00000
-	Calcite              0.98283
-
-	                 Relative
-	Element             moles
-	C                    0.98893
-	Ca                   1.00000
-	O                    2.99384
-	[13C]                0.01108
-	[18O]                0.00618
-
-----------------------------------User print-----------------------------------
-
-Calcite added:            18  9.0000e-003  5.0000e-004 
-
---------------------------------Solid solutions--------------------------------
-
-
-Solid solution                Component        Moles  Delta moles   Mole fract
-
-Calcite                                    6.56e-003
-                                Calcite    6.44e-003    4.91e-004    9.83e-001
-                          CaCO2[18O](s)    3.97e-005    3.03e-006    6.05e-003
-                          CaCO[18O]2(s)    8.15e-008    6.21e-009    1.24e-005
-                           CaC[18O]3(s)    5.57e-011    4.25e-012    8.50e-009
-                           Ca[13C]O3(s)    7.18e-005    5.49e-006    1.09e-002
-                      Ca[13C]O2[18O](s)    4.42e-007    3.38e-008    6.74e-005
-                      Ca[13C]O[18O]2(s)    9.07e-010    6.94e-011    1.38e-007
-                       Ca[13C][18O]3(s)    6.21e-013    4.75e-014    9.47e-011
-                           Ca[14C]O3(s)    2.13e-015    7.97e-017    3.24e-013
-                      Ca[14C]O2[18O](s)    1.31e-017    4.91e-019    2.00e-015
-                      Ca[14C]O[18O]2(s)    2.69e-020    1.01e-021    4.10e-018
-                       Ca[14C][18O]3(s)    1.84e-023    6.89e-025    2.81e-021
-
---------------------------------Isotope Ratios---------------------------------
-
-            Isotope Ratio	       Ratio	    Input Units
-
-     R(18O)              	1.99519e-003	        -4.9937  permil    
-     R(13C)              	1.10993e-002	        -7.2338  permil    
-     R(14C)              	3.27839e-013	          27.88  pmc       
-     R(18O) H2O(l)       	1.99518e-003	        -4.9952  permil    
-     R(18O) OH-          	1.92122e-003	        -41.882  permil    
-     R(18O) H3O+         	2.04132e-003	         18.013  permil    
-     R(18O) O2(aq)       	1.99518e-003	        -4.9952  permil    
-     R(13C) CO2(aq)      	1.10199e-002	        -14.339  permil    
-     R(14C) CO2(aq)      	3.23160e-013	         27.482  pmc       
-     R(18O) CO2(aq)      	2.07915e-003	         36.879  permil    
-     R(18O) HCO3-        	1.99518e-003	        -4.9952  permil    
-     R(13C) HCO3-        	1.11158e-002	        -5.7634  permil    
-     R(14C) HCO3-        	3.28808e-013	         27.963  pmc       
-     R(18O) CO3-2        	1.99518e-003	        -4.9952  permil    
-     R(13C) CO3-2        	1.10998e-002	        -7.1903  permil    
-     R(14C) CO3-2        	3.27865e-013	         27.882  pmc       
-     R(18O) Calcite      	2.05262e-003	         23.651  permil    
-     R(13C) Calcite      	1.11378e-002	        -3.7942  permil    
-     R(14C) Calcite      	3.30111e-013	         28.073  pmc       
-
---------------------------------Isotope Alphas---------------------------------
-
-                                                              1000ln(Alpha)
-                                                         ----------------------
-     Isotope Ratio                   Solution alpha      Solution        25.0 C
-
-Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
-Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
-Alpha 18O O2(aq)/H2O(l)                           1  -2.2586e-009             0
-Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1  -8.8818e-012             0
-Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
-Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1  -1.6039e-009             0
-Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
-Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
-Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
-Alpha 13C Calcite/CO2(aq)                    1.0107        10.641        10.641
-Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	C                5.840e-003  5.823e-003
-	Ca               2.451e-003  2.444e-003
-	[13C]            6.482e-005  6.463e-005
-	[14C]            1.915e-015  1.909e-015
-	[18O]            1.109e-001  1.106e-001
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   6.989      Charge balance
-                                       pe  =  11.241      Adjusted to redox equilibrium
-                        Activity of water  =   0.998
-                           Ionic strength  =  7.138e-003
-                       Mass of water (kg)  =  9.971e-001
-                 Total alkalinity (eq/kg)  =  4.902e-003
-                       Total CO2 (mol/kg)  =  5.840e-003
-                      Temperature (deg C)  =  25.00
-                  Electrical balance (eq)  = -4.839e-015
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =   9
-                                  Total H  = 1.110126e+002
-                                  Total O  = 5.540996e+001
-
-----------------------------Distribution of species----------------------------
-
-                                               Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
-
-   H3O+           1.111e-007  1.027e-007    -6.954    -6.989    -0.034     (0)  
-   OH-            1.063e-007  9.713e-008    -6.973    -7.013    -0.039     (0)  
-   H2O            5.556e+001  9.980e-001     1.745    -0.001     0.000     18.07
-C(-4)        0.000e+000
-   CH4            0.000e+000  0.000e+000  -124.438  -124.437     0.001     (0)  
-C(4)         5.840e-003
-   HCO3-          4.704e-003  4.303e-003    -2.328    -2.366    -0.039     (0)  
-   CO2            9.958e-004  9.975e-004    -3.002    -3.001     0.001     (0)  
-   CaHCO3+        9.933e-005  9.112e-005    -4.003    -4.040    -0.037     (0)  
-   HCO[18O]O-     9.385e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   HCO2[18O]-     9.385e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   HC[18O]O2-     9.385e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   CaCO3          5.461e-006  5.470e-006    -5.263    -5.262     0.001     (0)  
-   CO[18O]        4.141e-006  4.148e-006    -5.383    -5.382     0.001     (0)  
-   CO3-2          2.801e-006  1.962e-006    -5.553    -5.707    -0.155     (0)  
-   CaHCO2[18O]+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaCO2[18O]     3.269e-008  3.274e-008    -7.486    -7.485     0.001     (0)  
-   HC[18O]O[18O]-  1.872e-008  1.713e-008    -7.728    -7.766    -0.039     (0)  
-   HCO[18O]2-     1.872e-008  1.713e-008    -7.728    -7.766    -0.039     (0)  
-   HC[18O]2O-     1.872e-008  1.713e-008    -7.728    -7.766    -0.039     (0)  
-   CO2[18O]-2     1.677e-008  1.175e-008    -7.776    -7.930    -0.155     (0)  
-Ca           2.451e-003
-   Ca+2           2.345e-003  1.659e-003    -2.630    -2.780    -0.150     (0)  
-   CaHCO3+        9.933e-005  9.112e-005    -4.003    -4.040    -0.037     (0)  
-   CaCO3          5.461e-006  5.470e-006    -5.263    -5.262     0.001     (0)  
-   CaH[13C]O3+    1.104e-006  1.013e-006    -5.957    -5.994    -0.037     (0)  
-   CaHCO2[18O]+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   Ca[13C]O3      6.061e-008  6.071e-008    -7.217    -7.217     0.001     (0)  
-   CaCO2[18O]     3.269e-008  3.274e-008    -7.486    -7.485     0.001     (0)  
-H(0)         4.935e-040
-   H2             2.467e-040  2.472e-040   -39.608   -39.607     0.001     (0)  
-O(0)         1.363e-013
-   O2             6.786e-014  6.797e-014   -13.168   -13.168     0.001     (0)  
-   O[18O]         2.708e-016  2.712e-016   -15.567   -15.567     0.001     (0)  
-[13C](-4)    0.000e+000
-   [13C]H4        0.000e+000  0.000e+000  -126.396  -126.395     0.001     (0)  
-[13C](4)     6.482e-005
-   H[13C]O3-      5.229e-005  4.783e-005    -4.282    -4.320    -0.039     (0)  
-   [13C]O2        1.097e-005  1.099e-005    -4.960    -4.959     0.001     (0)  
-   CaH[13C]O3+    1.104e-006  1.013e-006    -5.957    -5.994    -0.037     (0)  
-   H[13C]O[18O]O-  1.043e-007  9.544e-008    -6.982    -7.020    -0.039     (0)  
-   H[13C]O2[18O]-  1.043e-007  9.544e-008    -6.982    -7.020    -0.039     (0)  
-   H[13C][18O]O2-  1.043e-007  9.544e-008    -6.982    -7.020    -0.039     (0)  
-   Ca[13C]O3      6.061e-008  6.071e-008    -7.217    -7.217     0.001     (0)  
-   [13C]O[18O]    4.563e-008  4.571e-008    -7.341    -7.340     0.001     (0)  
-   [13C]O3-2      3.109e-008  2.178e-008    -7.507    -7.662    -0.155     (0)  
-   CaH[13C]O2[18O]+  2.203e-009  2.021e-009    -8.657    -8.694    -0.037     (0)  
-   CaH[13C]O[18O]O+  2.203e-009  2.021e-009    -8.657    -8.694    -0.037     (0)  
-   CaH[13C][18O]O2+  2.203e-009  2.021e-009    -8.657    -8.694    -0.037     (0)  
-   Ca[13C]O2[18O]  3.628e-010  3.634e-010    -9.440    -9.440     0.001     (0)  
-   H[13C][18O]O[18O]-  2.081e-010  1.904e-010    -9.682    -9.720    -0.039     (0)  
-   H[13C][18O]2O-  2.081e-010  1.904e-010    -9.682    -9.720    -0.039     (0)  
-   H[13C]O[18O]2-  2.081e-010  1.904e-010    -9.682    -9.720    -0.039     (0)  
-   [13C]O2[18O]-2  1.861e-010  1.304e-010    -9.730    -9.885    -0.155     (0)  
-[14C](-4)    0.000e+000
-   [14C]H4        0.000e+000  0.000e+000  -136.929  -136.928     0.001     (0)  
-[14C](4)     1.915e-015
-   H[14C]O3-      1.547e-015  1.415e-015   -14.811   -14.849    -0.039     (0)  
-   [14C]O2        3.218e-016  3.223e-016   -15.492   -15.492     0.001     (0)  
-   CaH[14C]O3+    3.266e-017  2.996e-017   -16.486   -16.523    -0.037     (0)  
-   H[14C][18O]O2-  3.086e-018  2.823e-018   -17.511   -17.549    -0.039     (0)  
-   H[14C]O[18O]O-  3.086e-018  2.823e-018   -17.511   -17.549    -0.039     (0)  
-   H[14C]O2[18O]-  3.086e-018  2.823e-018   -17.511   -17.549    -0.039     (0)  
-   Ca[14C]O3      1.790e-018  1.793e-018   -17.747   -17.746     0.001     (0)  
-   [14C]O[18O]    1.338e-018  1.340e-018   -17.873   -17.873     0.001     (0)  
-   [14C]O3-2      9.185e-019  6.434e-019   -18.037   -18.192    -0.155     (0)  
-   CaH[14C]O2[18O]+  6.516e-020  5.977e-020   -19.186   -19.223    -0.037     (0)  
-   CaH[14C][18O]O2+  6.516e-020  5.977e-020   -19.186   -19.223    -0.037     (0)  
-   CaH[14C]O[18O]O+  6.516e-020  5.977e-020   -19.186   -19.223    -0.037     (0)  
-   Ca[14C]O2[18O]  1.072e-020  1.073e-020   -19.970   -19.969     0.001     (0)  
-   H[14C][18O]2O-  6.157e-021  5.633e-021   -20.211   -20.249    -0.039     (0)  
-   H[14C][18O]O[18O]-  6.157e-021  5.633e-021   -20.211   -20.249    -0.039     (0)  
-   H[14C]O[18O]2-  6.157e-021  5.633e-021   -20.211   -20.249    -0.039     (0)  
-   [14C]O2[18O]-2  5.497e-021  3.851e-021   -20.260   -20.414    -0.155     (0)  
-[18O](-2)    1.109e-001
-   H2[18O]        1.108e-001  1.991e-003    -0.955    -2.701    -1.746     (0)  
-   HCO2[18O]-     9.385e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   HC[18O]O2-     9.385e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-     9.385e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   CO[18O]        4.141e-006  4.148e-006    -5.383    -5.382     0.001     (0)  
-   CaHCO2[18O]+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-[18O](0)     2.713e-016
-   O[18O]         2.708e-016  2.712e-016   -15.567   -15.567     0.001     (0)  
-   [18O]2         2.701e-019  2.706e-019   -18.568   -18.568     0.001     (0)  
-
-------------------------------Saturation indices-------------------------------
-
-	Phase               SI   log IAP   log K(298 K,   1 atm)
-
-	[13C][18O]2(g)   -8.86    -10.36   -1.50  [13C][18O]2
-	[13C]H4(g)     -123.54   -126.40   -2.86  [13C]H4
-	[13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
-	[13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
-	[14C][18O]2(g)  -19.39    -20.89   -1.50  [14C][18O]2
-	[14C]H4(g)     -134.07   -136.93   -2.86  [14C]H4
-	[14C]O2(g)      -14.02    -15.49   -1.47  [14C]O2
-	[14C]O[18O](g)  -16.40    -18.19   -1.79  [14C]O[18O]
-	[18O]2(g)       -16.28    -18.57   -2.29  [18O]2
-	C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
-	Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
-	Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
-	Ca[13C]O3(s)     -1.96      6.24    8.20  Ca[13C]O3
-	Ca[13C]O[18O]2(s)  -6.86      0.84    7.69  Ca[13C]O[18O]2
-	Ca[14C][18O]3(s) -20.55    -12.40    8.15  Ca[14C][18O]3
-	Ca[14C]O2[18O](s) -14.70     -7.00    7.70  Ca[14C]O2[18O]
-	Ca[14C]O3(s)    -12.49     -4.30    8.19  Ca[14C]O3
-	Ca[14C]O[18O]2(s) -17.39     -9.70    7.69  Ca[14C]O[18O]2
-	CaC[18O]3(s)     -8.07      0.09    8.16  CaC[18O]3
-	CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
-	CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
-	Calcite          -0.01     -8.49   -8.48  CaCO3
-	CH4(g)         -121.58   -124.44   -2.86  CH4
-	CO2(g)           -1.53     -3.00   -1.47  CO2
-	CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-	H2(g)           -36.46    -39.61   -3.15  H2
-	H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
-	H2O(g)           -1.51     -0.00    1.51  H2O
-	O2(g)           -10.28    -13.17   -2.89  O2
-	O[18O](g)       -12.98    -15.87   -2.89  O[18O]
-
-
-Reaction step 19.
-
-Using solution 1.	
-Using solid solution assemblage 1.	With [14C]
-Using reaction 1.	
-
-Reaction 1.	
-
-	 5.000e-004 moles of the following reaction have been added:
-
-	                 Relative
-	Reactant            moles
-
-	CaCO2[18O](s)        0.00608
-	CaCO[18O]2(s)        0.00001
-	CaC[18O]3(s)         0.00000
-	Ca[13C]O2[18O](s)      0.00007
-	Ca[13C]O3(s)         0.01101
-	Ca[13C]O[18O]2(s)      0.00000
-	Ca[13C][18O]3(s)      0.00000
-	Calcite              0.98283
-
-	                 Relative
-	Element             moles
-	C                    0.98893
-	Ca                   1.00000
-	O                    2.99384
-	[13C]                0.01108
-	[18O]                0.00618
-
-----------------------------------User print-----------------------------------
-
-Calcite added:            19  9.5000e-003  5.0000e-004 
-
---------------------------------Solid solutions--------------------------------
-
-
-Solid solution                Component        Moles  Delta moles   Mole fract
-
-Calcite                                    7.06e-003
-                                Calcite    6.94e-003    4.91e-004    9.83e-001
-                          CaCO2[18O](s)    4.27e-005    3.03e-006    6.05e-003
-                          CaCO[18O]2(s)    8.77e-008    6.21e-009    1.24e-005
-                           CaC[18O]3(s)    6.00e-011    4.25e-012    8.50e-009
-                           Ca[13C]O3(s)    7.73e-005    5.49e-006    1.10e-002
-                      Ca[13C]O2[18O](s)    4.76e-007    3.38e-008    6.74e-005
-                      Ca[13C]O[18O]2(s)    9.77e-010    6.94e-011    1.38e-007
-                       Ca[13C][18O]3(s)    6.68e-013    4.75e-014    9.47e-011
-                           Ca[14C]O3(s)    2.20e-015    7.35e-017    3.12e-013
-                      Ca[14C]O2[18O](s)    1.36e-017    4.53e-019    1.92e-015
-                      Ca[14C]O[18O]2(s)    2.78e-020    9.29e-022    3.94e-018
-                       Ca[14C][18O]3(s)    1.90e-023    6.36e-025    2.70e-021
-
---------------------------------Isotope Ratios---------------------------------
-
-            Isotope Ratio	       Ratio	    Input Units
-
-     R(18O)              	1.99519e-003	        -4.9936  permil    
-     R(13C)              	1.11019e-002	        -7.0076  permil    
-     R(14C)              	3.15136e-013	           26.8  pmc       
-     R(18O) H2O(l)       	1.99518e-003	        -4.9951  permil    
-     R(18O) OH-          	1.92122e-003	        -41.882  permil    
-     R(18O) H3O+         	2.04132e-003	         18.013  permil    
-     R(18O) O2(aq)       	1.99518e-003	        -4.9951  permil    
-     R(13C) CO2(aq)      	1.10224e-002	        -14.114  permil    
-     R(14C) CO2(aq)      	3.10639e-013	         26.417  pmc       
-     R(18O) CO2(aq)      	2.07915e-003	         36.879  permil    
-     R(18O) HCO3-        	1.99518e-003	        -4.9951  permil    
-     R(13C) HCO3-        	1.11183e-002	         -5.537  permil    
-     R(14C) HCO3-        	3.16067e-013	         26.879  pmc       
-     R(18O) CO3-2        	1.99518e-003	        -4.9951  permil    
-     R(13C) CO3-2        	1.11023e-002	        -6.9641  permil    
-     R(14C) CO3-2        	3.15161e-013	         26.802  pmc       
-     R(18O) Calcite      	2.05263e-003	         23.651  permil    
-     R(13C) Calcite      	1.11403e-002	        -3.5673  permil    
-     R(14C) Calcite      	3.17321e-013	         26.986  pmc       
-
---------------------------------Isotope Alphas---------------------------------
-
-                                                              1000ln(Alpha)
-                                                         ----------------------
-     Isotope Ratio                   Solution alpha      Solution        25.0 C
-
-Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
-Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
-Alpha 18O O2(aq)/H2O(l)                           1  -2.2337e-009             0
-Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1             0             0
-Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
-Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1  -1.7356e-009             0
-Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
-Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
-Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
-Alpha 13C Calcite/CO2(aq)                    1.0107        10.641        10.641
-Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	C                5.840e-003  5.823e-003
-	Ca               2.451e-003  2.444e-003
-	[13C]            6.484e-005  6.465e-005
-	[14C]            1.840e-015  1.835e-015
-	[18O]            1.109e-001  1.106e-001
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   6.989      Charge balance
-                                       pe  =  11.254      Adjusted to redox equilibrium
-                        Activity of water  =   0.998
-                           Ionic strength  =  7.138e-003
-                       Mass of water (kg)  =  9.971e-001
-                 Total alkalinity (eq/kg)  =  4.902e-003
-                       Total CO2 (mol/kg)  =  5.840e-003
-                      Temperature (deg C)  =  25.00
-                  Electrical balance (eq)  = -4.835e-015
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =   9
-                                  Total H  = 1.110126e+002
-                                  Total O  = 5.540996e+001
-
-----------------------------Distribution of species----------------------------
-
-                                               Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
-
-   H3O+           1.111e-007  1.027e-007    -6.954    -6.989    -0.034     (0)  
-   OH-            1.063e-007  9.713e-008    -6.973    -7.013    -0.039     (0)  
-   H2O            5.556e+001  9.980e-001     1.745    -0.001     0.000     18.07
-C(-4)        0.000e+000
-   CH4            0.000e+000  0.000e+000  -124.542  -124.542     0.001     (0)  
-C(4)         5.840e-003
-   HCO3-          4.704e-003  4.303e-003    -2.328    -2.366    -0.039     (0)  
-   CO2            9.958e-004  9.975e-004    -3.002    -3.001     0.001     (0)  
-   CaHCO3+        9.933e-005  9.112e-005    -4.003    -4.040    -0.037     (0)  
-   HCO2[18O]-     9.385e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   HC[18O]O2-     9.385e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-     9.385e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   CaCO3          5.461e-006  5.470e-006    -5.263    -5.262     0.001     (0)  
-   CO[18O]        4.141e-006  4.148e-006    -5.383    -5.382     0.001     (0)  
-   CO3-2          2.801e-006  1.962e-006    -5.553    -5.707    -0.155     (0)  
-   CaHCO2[18O]+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaCO2[18O]     3.269e-008  3.274e-008    -7.486    -7.485     0.001     (0)  
-   HC[18O]O[18O]-  1.872e-008  1.713e-008    -7.728    -7.766    -0.039     (0)  
-   HCO[18O]2-     1.872e-008  1.713e-008    -7.728    -7.766    -0.039     (0)  
-   HC[18O]2O-     1.872e-008  1.713e-008    -7.728    -7.766    -0.039     (0)  
-   CO2[18O]-2     1.677e-008  1.175e-008    -7.776    -7.930    -0.155     (0)  
-Ca           2.451e-003
-   Ca+2           2.345e-003  1.659e-003    -2.630    -2.780    -0.150     (0)  
-   CaHCO3+        9.933e-005  9.112e-005    -4.003    -4.040    -0.037     (0)  
-   CaCO3          5.461e-006  5.470e-006    -5.263    -5.262     0.001     (0)  
-   CaH[13C]O3+    1.104e-006  1.013e-006    -5.957    -5.994    -0.037     (0)  
-   CaHCO2[18O]+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   Ca[13C]O3      6.063e-008  6.073e-008    -7.217    -7.217     0.001     (0)  
-   CaCO2[18O]     3.269e-008  3.274e-008    -7.486    -7.485     0.001     (0)  
-H(0)         4.647e-040
-   H2             2.323e-040  2.327e-040   -39.634   -39.633     0.001     (0)  
-O(0)         1.537e-013
-   O2             7.653e-014  7.666e-014   -13.116   -13.115     0.001     (0)  
-   O[18O]         3.054e-016  3.059e-016   -15.515   -15.514     0.001     (0)  
-[13C](-4)    0.000e+000
-   [13C]H4        0.000e+000  0.000e+000  -126.500  -126.499     0.001     (0)  
-[13C](4)     6.484e-005
-   H[13C]O3-      5.230e-005  4.785e-005    -4.282    -4.320    -0.039     (0)  
-   [13C]O2        1.098e-005  1.099e-005    -4.960    -4.959     0.001     (0)  
-   CaH[13C]O3+    1.104e-006  1.013e-006    -5.957    -5.994    -0.037     (0)  
-   H[13C]O2[18O]-  1.043e-007  9.546e-008    -6.982    -7.020    -0.039     (0)  
-   H[13C][18O]O2-  1.043e-007  9.546e-008    -6.982    -7.020    -0.039     (0)  
-   H[13C]O[18O]O-  1.043e-007  9.546e-008    -6.982    -7.020    -0.039     (0)  
-   Ca[13C]O3      6.063e-008  6.073e-008    -7.217    -7.217     0.001     (0)  
-   [13C]O[18O]    4.564e-008  4.572e-008    -7.341    -7.340     0.001     (0)  
-   [13C]O3-2      3.110e-008  2.179e-008    -7.507    -7.662    -0.155     (0)  
-   CaH[13C]O[18O]O+  2.203e-009  2.021e-009    -8.657    -8.694    -0.037     (0)  
-   CaH[13C][18O]O2+  2.203e-009  2.021e-009    -8.657    -8.694    -0.037     (0)  
-   CaH[13C]O2[18O]+  2.203e-009  2.021e-009    -8.657    -8.694    -0.037     (0)  
-   Ca[13C]O2[18O]  3.629e-010  3.635e-010    -9.440    -9.440     0.001     (0)  
-   H[13C][18O]O[18O]-  2.082e-010  1.905e-010    -9.682    -9.720    -0.039     (0)  
-   H[13C][18O]2O-  2.082e-010  1.905e-010    -9.682    -9.720    -0.039     (0)  
-   H[13C]O[18O]2-  2.082e-010  1.905e-010    -9.682    -9.720    -0.039     (0)  
-   [13C]O2[18O]-2  1.862e-010  1.304e-010    -9.730    -9.885    -0.155     (0)  
-[14C](-4)    0.000e+000
-   [14C]H4        0.000e+000  0.000e+000  -137.050  -137.049     0.001     (0)  
-[14C](4)     1.840e-015
-   H[14C]O3-      1.487e-015  1.360e-015   -14.828   -14.866    -0.039     (0)  
-   [14C]O2        3.093e-016  3.099e-016   -15.510   -15.509     0.001     (0)  
-   CaH[14C]O3+    3.139e-017  2.880e-017   -16.503   -16.541    -0.037     (0)  
-   H[14C][18O]O2-  2.966e-018  2.714e-018   -17.528   -17.566    -0.039     (0)  
-   H[14C]O[18O]O-  2.966e-018  2.714e-018   -17.528   -17.566    -0.039     (0)  
-   H[14C]O2[18O]-  2.966e-018  2.714e-018   -17.528   -17.566    -0.039     (0)  
-   Ca[14C]O3      1.721e-018  1.724e-018   -17.764   -17.763     0.001     (0)  
-   [14C]O[18O]    1.286e-018  1.288e-018   -17.891   -17.890     0.001     (0)  
-   [14C]O3-2      8.829e-019  6.185e-019   -18.054   -18.209    -0.155     (0)  
-   CaH[14C]O2[18O]+  6.264e-020  5.746e-020   -19.203   -19.241    -0.037     (0)  
-   CaH[14C][18O]O2+  6.264e-020  5.746e-020   -19.203   -19.241    -0.037     (0)  
-   CaH[14C]O[18O]O+  6.264e-020  5.746e-020   -19.203   -19.241    -0.037     (0)  
-   Ca[14C]O2[18O]  1.030e-020  1.032e-020   -19.987   -19.986     0.001     (0)  
-   H[14C][18O]O[18O]-  5.918e-021  5.414e-021   -20.228   -20.266    -0.039     (0)  
-   H[14C]O[18O]2-  5.918e-021  5.414e-021   -20.228   -20.266    -0.039     (0)  
-   H[14C][18O]2O-  5.918e-021  5.414e-021   -20.228   -20.266    -0.039     (0)  
-   [14C]O2[18O]-2  5.284e-021  3.702e-021   -20.277   -20.432    -0.155     (0)  
-[18O](-2)    1.109e-001
-   H2[18O]        1.108e-001  1.991e-003    -0.955    -2.701    -1.746     (0)  
-   HCO2[18O]-     9.385e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   HC[18O]O2-     9.385e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-     9.385e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   CO[18O]        4.141e-006  4.148e-006    -5.383    -5.382     0.001     (0)  
-   CaHCO2[18O]+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-[18O](0)     3.060e-016
-   O[18O]         3.054e-016  3.059e-016   -15.515   -15.514     0.001     (0)  
-   [18O]2         3.047e-019  3.052e-019   -18.516   -18.515     0.001     (0)  
-
-------------------------------Saturation indices-------------------------------
-
-	Phase               SI   log IAP   log K(298 K,   1 atm)
-
-	[13C][18O]2(g)   -8.86    -10.36   -1.50  [13C][18O]2
-	[13C]H4(g)     -123.64   -126.50   -2.86  [13C]H4
-	[13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
-	[13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
-	[14C][18O]2(g)  -19.41    -20.91   -1.50  [14C][18O]2
-	[14C]H4(g)     -134.19   -137.05   -2.86  [14C]H4
-	[14C]O2(g)      -14.04    -15.51   -1.47  [14C]O2
-	[14C]O[18O](g)  -16.42    -18.21   -1.79  [14C]O[18O]
-	[18O]2(g)       -16.23    -18.52   -2.29  [18O]2
-	C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
-	Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
-	Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
-	Ca[13C]O3(s)     -1.96      6.24    8.20  Ca[13C]O3
-	Ca[13C]O[18O]2(s)  -6.86      0.84    7.69  Ca[13C]O[18O]2
-	Ca[14C][18O]3(s) -20.57    -12.41    8.15  Ca[14C][18O]3
-	Ca[14C]O2[18O](s) -14.72     -7.01    7.70  Ca[14C]O2[18O]
-	Ca[14C]O3(s)    -12.51     -4.31    8.19  Ca[14C]O3
-	Ca[14C]O[18O]2(s) -17.40     -9.71    7.69  Ca[14C]O[18O]2
-	CaC[18O]3(s)     -8.07      0.09    8.16  CaC[18O]3
-	CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
-	CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
-	Calcite          -0.01     -8.49   -8.48  CaCO3
-	CH4(g)         -121.68   -124.54   -2.86  CH4
-	CO2(g)           -1.53     -3.00   -1.47  CO2
-	CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-	H2(g)           -36.48    -39.63   -3.15  H2
-	H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
-	H2O(g)           -1.51     -0.00    1.51  H2O
-	O2(g)           -10.22    -13.12   -2.89  O2
-	O[18O](g)       -12.92    -15.82   -2.89  O[18O]
-
-
-Reaction step 20.
-
-Using solution 1.	
-Using solid solution assemblage 1.	With [14C]
-Using reaction 1.	
-
-Reaction 1.	
-
-	 5.000e-004 moles of the following reaction have been added:
-
-	                 Relative
-	Reactant            moles
-
-	CaCO2[18O](s)        0.00608
-	CaCO[18O]2(s)        0.00001
-	CaC[18O]3(s)         0.00000
-	Ca[13C]O2[18O](s)      0.00007
-	Ca[13C]O3(s)         0.01101
-	Ca[13C]O[18O]2(s)      0.00000
-	Ca[13C][18O]3(s)      0.00000
-	Calcite              0.98283
-
-	                 Relative
-	Element             moles
-	C                    0.98893
-	Ca                   1.00000
-	O                    2.99384
-	[13C]                0.01108
-	[18O]                0.00618
-
-----------------------------------User print-----------------------------------
-
-Calcite added:            20  1.0000e-002  5.0000e-004 
-
---------------------------------Solid solutions--------------------------------
-
-
-Solid solution                Component        Moles  Delta moles   Mole fract
-
-Calcite                                    7.56e-003
-                                Calcite    7.43e-003    4.91e-004    9.83e-001
-                          CaCO2[18O](s)    4.57e-005    3.03e-006    6.05e-003
-                          CaCO[18O]2(s)    9.39e-008    6.21e-009    1.24e-005
-                           CaC[18O]3(s)    6.42e-011    4.25e-012    8.50e-009
-                           Ca[13C]O3(s)    8.28e-005    5.49e-006    1.10e-002
-                      Ca[13C]O2[18O](s)    5.10e-007    3.38e-008    6.74e-005
-                      Ca[13C]O[18O]2(s)    1.05e-009    6.94e-011    1.38e-007
-                       Ca[13C][18O]3(s)    7.16e-013    4.75e-014    9.47e-011
-                           Ca[14C]O3(s)    2.27e-015    6.80e-017    3.00e-013
-                      Ca[14C]O2[18O](s)    1.40e-017    4.19e-019    1.85e-015
-                      Ca[14C]O[18O]2(s)    2.87e-020    8.60e-022    3.80e-018
-                       Ca[14C][18O]3(s)    1.96e-023    5.88e-025    2.60e-021
-
---------------------------------Isotope Ratios---------------------------------
-
-            Isotope Ratio	       Ratio	    Input Units
-
-     R(18O)              	1.99519e-003	        -4.9934  permil    
-     R(13C)              	1.11042e-002	        -6.7983  permil    
-     R(14C)              	3.03381e-013	           25.8  pmc       
-     R(18O) H2O(l)       	1.99518e-003	         -4.995  permil    
-     R(18O) OH-          	1.92122e-003	        -41.882  permil    
-     R(18O) H3O+         	2.04132e-003	         18.013  permil    
-     R(18O) O2(aq)       	1.99518e-003	         -4.995  permil    
-     R(13C) CO2(aq)      	1.10247e-002	        -13.906  permil    
-     R(14C) CO2(aq)      	2.99051e-013	         25.432  pmc       
-     R(18O) CO2(aq)      	2.07915e-003	         36.879  permil    
-     R(18O) HCO3-        	1.99518e-003	         -4.995  permil    
-     R(13C) HCO3-        	1.11206e-002	        -5.3273  permil    
-     R(14C) HCO3-        	3.04277e-013	         25.876  pmc       
-     R(18O) CO3-2        	1.99518e-003	         -4.995  permil    
-     R(13C) CO3-2        	1.11047e-002	        -6.7548  permil    
-     R(14C) CO3-2        	3.03405e-013	         25.802  pmc       
-     R(18O) Calcite      	2.05263e-003	         23.651  permil    
-     R(13C) Calcite      	1.11427e-002	        -3.3572  permil    
-     R(14C) Calcite      	3.05484e-013	         25.979  pmc       
-
---------------------------------Isotope Alphas---------------------------------
-
-                                                              1000ln(Alpha)
-                                                         ----------------------
-     Isotope Ratio                   Solution alpha      Solution        25.0 C
-
-Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
-Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
-Alpha 18O O2(aq)/H2O(l)                           1  -2.2654e-009             0
-Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1  -2.7756e-012             0
-Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
-Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1  -1.7041e-009             0
-Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
-Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
-Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
-Alpha 13C Calcite/CO2(aq)                    1.0107        10.641        10.641
-Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	C                5.840e-003  5.823e-003
-	Ca               2.451e-003  2.444e-003
-	[13C]            6.485e-005  6.466e-005
-	[14C]            1.772e-015  1.767e-015
-	[18O]            1.109e-001  1.106e-001
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   6.989      Charge balance
-                                       pe  =  11.277      Adjusted to redox equilibrium
-                        Activity of water  =   0.998
-                           Ionic strength  =  7.138e-003
-                       Mass of water (kg)  =  9.971e-001
-                 Total alkalinity (eq/kg)  =  4.902e-003
-                       Total CO2 (mol/kg)  =  5.840e-003
-                      Temperature (deg C)  =  25.00
-                  Electrical balance (eq)  = -4.849e-015
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =   9
-                                  Total H  = 1.110126e+002
-                                  Total O  = 5.540996e+001
-
-----------------------------Distribution of species----------------------------
-
-                                               Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
-
-   H3O+           1.111e-007  1.027e-007    -6.954    -6.989    -0.034     (0)  
-   OH-            1.063e-007  9.713e-008    -6.973    -7.013    -0.039     (0)  
-   H2O            5.556e+001  9.980e-001     1.745    -0.001     0.000     18.07
-C(-4)        0.000e+000
-   CH4            0.000e+000  0.000e+000  -124.730  -124.729     0.001     (0)  
-C(4)         5.840e-003
-   HCO3-          4.704e-003  4.303e-003    -2.328    -2.366    -0.039     (0)  
-   CO2            9.958e-004  9.975e-004    -3.002    -3.001     0.001     (0)  
-   CaHCO3+        9.933e-005  9.112e-005    -4.003    -4.040    -0.037     (0)  
-   HC[18O]O2-     9.385e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-     9.385e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   HCO2[18O]-     9.385e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   CaCO3          5.461e-006  5.470e-006    -5.263    -5.262     0.001     (0)  
-   CO[18O]        4.141e-006  4.148e-006    -5.383    -5.382     0.001     (0)  
-   CO3-2          2.801e-006  1.962e-006    -5.553    -5.707    -0.155     (0)  
-   CaHCO2[18O]+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaCO2[18O]     3.269e-008  3.274e-008    -7.486    -7.485     0.001     (0)  
-   HC[18O]O[18O]-  1.872e-008  1.713e-008    -7.728    -7.766    -0.039     (0)  
-   HCO[18O]2-     1.872e-008  1.713e-008    -7.728    -7.766    -0.039     (0)  
-   HC[18O]2O-     1.872e-008  1.713e-008    -7.728    -7.766    -0.039     (0)  
-   CO2[18O]-2     1.677e-008  1.175e-008    -7.776    -7.930    -0.155     (0)  
-Ca           2.451e-003
-   Ca+2           2.345e-003  1.659e-003    -2.630    -2.780    -0.150     (0)  
-   CaHCO3+        9.933e-005  9.112e-005    -4.003    -4.040    -0.037     (0)  
-   CaCO3          5.461e-006  5.470e-006    -5.263    -5.262     0.001     (0)  
-   CaH[13C]O3+    1.105e-006  1.013e-006    -5.957    -5.994    -0.037     (0)  
-   CaHCO2[18O]+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   Ca[13C]O3      6.064e-008  6.074e-008    -7.217    -7.217     0.001     (0)  
-   CaCO2[18O]     3.269e-008  3.274e-008    -7.486    -7.485     0.001     (0)  
-H(0)         4.171e-040
-   H2             2.086e-040  2.089e-040   -39.681   -39.680     0.001     (0)  
-O(0)         1.907e-013
-   O2             9.497e-014  9.513e-014   -13.022   -13.022     0.001     (0)  
-   O[18O]         3.790e-016  3.796e-016   -15.421   -15.421     0.001     (0)  
-[13C](-4)    0.000e+000
-   [13C]H4        0.000e+000  0.000e+000  -126.688  -126.687     0.001     (0)  
-[13C](4)     6.485e-005
-   H[13C]O3-      5.231e-005  4.786e-005    -4.281    -4.320    -0.039     (0)  
-   [13C]O2        1.098e-005  1.100e-005    -4.959    -4.959     0.001     (0)  
-   CaH[13C]O3+    1.105e-006  1.013e-006    -5.957    -5.994    -0.037     (0)  
-   H[13C][18O]O2-  1.044e-007  9.548e-008    -6.981    -7.020    -0.039     (0)  
-   H[13C]O[18O]O-  1.044e-007  9.548e-008    -6.981    -7.020    -0.039     (0)  
-   H[13C]O2[18O]-  1.044e-007  9.548e-008    -6.981    -7.020    -0.039     (0)  
-   Ca[13C]O3      6.064e-008  6.074e-008    -7.217    -7.217     0.001     (0)  
-   [13C]O[18O]    4.565e-008  4.573e-008    -7.341    -7.340     0.001     (0)  
-   [13C]O3-2      3.111e-008  2.179e-008    -7.507    -7.662    -0.155     (0)  
-   CaH[13C][18O]O2+  2.204e-009  2.022e-009    -8.657    -8.694    -0.037     (0)  
-   CaH[13C]O2[18O]+  2.204e-009  2.022e-009    -8.657    -8.694    -0.037     (0)  
-   CaH[13C]O[18O]O+  2.204e-009  2.022e-009    -8.657    -8.694    -0.037     (0)  
-   Ca[13C]O2[18O]  3.630e-010  3.636e-010    -9.440    -9.439     0.001     (0)  
-   H[13C][18O]O[18O]-  2.082e-010  1.905e-010    -9.681    -9.720    -0.039     (0)  
-   H[13C][18O]2O-  2.082e-010  1.905e-010    -9.681    -9.720    -0.039     (0)  
-   H[13C]O[18O]2-  2.082e-010  1.905e-010    -9.681    -9.720    -0.039     (0)  
-   [13C]O2[18O]-2  1.862e-010  1.304e-010    -9.730    -9.885    -0.155     (0)  
-[14C](-4)    0.000e+000
-   [14C]H4        0.000e+000  0.000e+000  -137.254  -137.253     0.001     (0)  
-[14C](4)     1.772e-015
-   H[14C]O3-      1.431e-015  1.309e-015   -14.844   -14.883    -0.039     (0)  
-   [14C]O2        2.978e-016  2.983e-016   -15.526   -15.525     0.001     (0)  
-   CaH[14C]O3+    3.022e-017  2.772e-017   -16.520   -16.557    -0.037     (0)  
-   H[14C][18O]O2-  2.856e-018  2.612e-018   -17.544   -17.583    -0.039     (0)  
-   H[14C]O[18O]O-  2.856e-018  2.612e-018   -17.544   -17.583    -0.039     (0)  
-   H[14C]O2[18O]-  2.856e-018  2.612e-018   -17.544   -17.583    -0.039     (0)  
-   Ca[14C]O3      1.657e-018  1.660e-018   -17.781   -17.780     0.001     (0)  
-   [14C]O[18O]    1.238e-018  1.240e-018   -17.907   -17.906     0.001     (0)  
-   [14C]O3-2      8.499e-019  5.954e-019   -18.071   -18.225    -0.155     (0)  
-   CaH[14C]O2[18O]+  6.030e-020  5.532e-020   -19.220   -19.257    -0.037     (0)  
-   CaH[14C][18O]O2+  6.030e-020  5.532e-020   -19.220   -19.257    -0.037     (0)  
-   CaH[14C]O[18O]O+  6.030e-020  5.532e-020   -19.220   -19.257    -0.037     (0)  
-   Ca[14C]O2[18O]  9.917e-021  9.933e-021   -20.004   -20.003     0.001     (0)  
-   H[14C]O[18O]2-  5.697e-021  5.212e-021   -20.244   -20.283    -0.039     (0)  
-   H[14C][18O]2O-  5.697e-021  5.212e-021   -20.244   -20.283    -0.039     (0)  
-   H[14C][18O]O[18O]-  5.697e-021  5.212e-021   -20.244   -20.283    -0.039     (0)  
-   [14C]O2[18O]-2  5.087e-021  3.564e-021   -20.294   -20.448    -0.155     (0)  
-[18O](-2)    1.109e-001
-   H2[18O]        1.108e-001  1.991e-003    -0.955    -2.701    -1.746     (0)  
-   HCO2[18O]-     9.385e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   HC[18O]O2-     9.385e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-     9.385e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   CO[18O]        4.141e-006  4.148e-006    -5.383    -5.382     0.001     (0)  
-   CaHCO2[18O]+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-[18O](0)     3.797e-016
-   O[18O]         3.790e-016  3.796e-016   -15.421   -15.421     0.001     (0)  
-   [18O]2         3.781e-019  3.787e-019   -18.422   -18.422     0.001     (0)  
-
-------------------------------Saturation indices-------------------------------
-
-	Phase               SI   log IAP   log K(298 K,   1 atm)
-
-	[13C][18O]2(g)   -8.86    -10.36   -1.50  [13C][18O]2
-	[13C]H4(g)     -123.83   -126.69   -2.86  [13C]H4
-	[13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
-	[13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
-	[14C][18O]2(g)  -19.42    -20.93   -1.50  [14C][18O]2
-	[14C]H4(g)     -134.39   -137.25   -2.86  [14C]H4
-	[14C]O2(g)      -14.06    -15.53   -1.47  [14C]O2
-	[14C]O[18O](g)  -16.44    -18.23   -1.79  [14C]O[18O]
-	[18O]2(g)       -16.13    -18.42   -2.29  [18O]2
-	C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
-	Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
-	Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
-	Ca[13C]O3(s)     -1.96      6.24    8.20  Ca[13C]O3
-	Ca[13C]O[18O]2(s)  -6.86      0.84    7.69  Ca[13C]O[18O]2
-	Ca[14C][18O]3(s) -20.59    -12.43    8.15  Ca[14C][18O]3
-	Ca[14C]O2[18O](s) -14.73     -7.03    7.70  Ca[14C]O2[18O]
-	Ca[14C]O3(s)    -12.52     -4.33    8.19  Ca[14C]O3
-	Ca[14C]O[18O]2(s) -17.42     -9.73    7.69  Ca[14C]O[18O]2
-	CaC[18O]3(s)     -8.07      0.09    8.16  CaC[18O]3
-	CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
-	CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
-	Calcite          -0.01     -8.49   -8.48  CaCO3
-	CH4(g)         -121.87   -124.73   -2.86  CH4
-	CO2(g)           -1.53     -3.00   -1.47  CO2
-	CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-	H2(g)           -36.53    -39.68   -3.15  H2
-	H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
-	H2O(g)           -1.51     -0.00    1.51  H2O
-	O2(g)           -10.13    -13.02   -2.89  O2
-	O[18O](g)       -12.83    -15.72   -2.89  O[18O]
-
-
-Reaction step 21.
-
-Using solution 1.	
-Using solid solution assemblage 1.	With [14C]
-Using reaction 1.	
-
-Reaction 1.	
-
-	 5.000e-004 moles of the following reaction have been added:
-
-	                 Relative
-	Reactant            moles
-
-	CaCO2[18O](s)        0.00608
-	CaCO[18O]2(s)        0.00001
-	CaC[18O]3(s)         0.00000
-	Ca[13C]O2[18O](s)      0.00007
-	Ca[13C]O3(s)         0.01101
-	Ca[13C]O[18O]2(s)      0.00000
-	Ca[13C][18O]3(s)      0.00000
-	Calcite              0.98283
-
-	                 Relative
-	Element             moles
-	C                    0.98893
-	Ca                   1.00000
-	O                    2.99384
-	[13C]                0.01108
-	[18O]                0.00618
-
-----------------------------------User print-----------------------------------
-
-Calcite added:            21  1.0500e-002  5.0000e-004 
-
---------------------------------Solid solutions--------------------------------
-
-
-Solid solution                Component        Moles  Delta moles   Mole fract
-
-Calcite                                    8.06e-003
-                                Calcite    7.92e-003    4.91e-004    9.83e-001
-                          CaCO2[18O](s)    4.88e-005    3.03e-006    6.05e-003
-                          CaCO[18O]2(s)    1.00e-007    6.21e-009    1.24e-005
-                           CaC[18O]3(s)    6.85e-011    4.25e-012    8.50e-009
-                           Ca[13C]O3(s)    8.82e-005    5.49e-006    1.10e-002
-                      Ca[13C]O2[18O](s)    5.43e-007    3.38e-008    6.75e-005
-                      Ca[13C]O[18O]2(s)    1.12e-009    6.94e-011    1.38e-007
-                       Ca[13C][18O]3(s)    7.63e-013    4.75e-014    9.47e-011
-                           Ca[14C]O3(s)    2.33e-015    6.31e-017    2.89e-013
-                      Ca[14C]O2[18O](s)    1.44e-017    3.89e-019    1.78e-015
-                      Ca[14C]O[18O]2(s)    2.95e-020    7.98e-022    3.66e-018
-                       Ca[14C][18O]3(s)    2.02e-023    5.46e-025    2.50e-021
-
---------------------------------Isotope Ratios---------------------------------
-
-            Isotope Ratio	       Ratio	    Input Units
-
-     R(18O)              	1.99519e-003	        -4.9933  permil    
-     R(13C)              	1.11064e-002	         -6.604  permil    
-     R(14C)              	2.92472e-013	         24.872  pmc       
-     R(18O) H2O(l)       	1.99518e-003	        -4.9948  permil    
-     R(18O) OH-          	1.92122e-003	        -41.882  permil    
-     R(18O) H3O+         	2.04132e-003	         18.013  permil    
-     R(18O) O2(aq)       	1.99518e-003	        -4.9948  permil    
-     R(13C) CO2(aq)      	1.10269e-002	        -13.713  permil    
-     R(14C) CO2(aq)      	2.88297e-013	         24.517  pmc       
-     R(18O) CO2(aq)      	2.07915e-003	         36.879  permil    
-     R(18O) HCO3-        	1.99518e-003	        -4.9948  permil    
-     R(13C) HCO3-        	1.11228e-002	        -5.1328  permil    
-     R(14C) HCO3-        	2.93335e-013	         24.946  pmc       
-     R(18O) CO3-2        	1.99518e-003	        -4.9948  permil    
-     R(13C) CO3-2        	1.11069e-002	        -6.5605  permil    
-     R(14C) CO3-2        	2.92494e-013	         24.874  pmc       
-     R(18O) Calcite      	2.05263e-003	         23.651  permil    
-     R(13C) Calcite      	1.11448e-002	        -3.1623  permil    
-     R(14C) Calcite      	2.94499e-013	         25.045  pmc       
-
---------------------------------Isotope Alphas---------------------------------
-
-                                                              1000ln(Alpha)
-                                                         ----------------------
-     Isotope Ratio                   Solution alpha      Solution        25.0 C
-
-Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
-Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
-Alpha 18O O2(aq)/H2O(l)                           1  -2.2571e-009             0
-Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1  -3.4417e-012             0
-Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
-Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1    -1.72e-009             0
-Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
-Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
-Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
-Alpha 13C Calcite/CO2(aq)                    1.0107        10.641        10.641
-Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	C                5.840e-003  5.823e-003
-	Ca               2.451e-003  2.444e-003
-	[13C]            6.486e-005  6.467e-005
-	[14C]            1.708e-015  1.703e-015
-	[18O]            1.109e-001  1.106e-001
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   6.989      Charge balance
-                                       pe  =  11.266      Adjusted to redox equilibrium
-                        Activity of water  =   0.998
-                           Ionic strength  =  7.138e-003
-                       Mass of water (kg)  =  9.971e-001
-                 Total alkalinity (eq/kg)  =  4.902e-003
-                       Total CO2 (mol/kg)  =  5.840e-003
-                      Temperature (deg C)  =  25.00
-                  Electrical balance (eq)  = -4.842e-015
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =   9
-                                  Total H  = 1.110126e+002
-                                  Total O  = 5.540996e+001
-
-----------------------------Distribution of species----------------------------
-
-                                               Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
-
-   H3O+           1.111e-007  1.027e-007    -6.954    -6.989    -0.034     (0)  
-   OH-            1.063e-007  9.713e-008    -6.973    -7.013    -0.039     (0)  
-   H2O            5.556e+001  9.980e-001     1.745    -0.001     0.000     18.07
-C(-4)        0.000e+000
-   CH4            0.000e+000  0.000e+000  -124.638  -124.637     0.001     (0)  
-C(4)         5.840e-003
-   HCO3-          4.704e-003  4.303e-003    -2.328    -2.366    -0.039     (0)  
-   CO2            9.958e-004  9.975e-004    -3.002    -3.001     0.001     (0)  
-   CaHCO3+        9.933e-005  9.112e-005    -4.003    -4.040    -0.037     (0)  
-   HCO[18O]O-     9.385e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   HCO2[18O]-     9.385e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   HC[18O]O2-     9.385e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   CaCO3          5.461e-006  5.470e-006    -5.263    -5.262     0.001     (0)  
-   CO[18O]        4.141e-006  4.148e-006    -5.383    -5.382     0.001     (0)  
-   CO3-2          2.801e-006  1.962e-006    -5.553    -5.707    -0.155     (0)  
-   CaHCO2[18O]+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaCO2[18O]     3.269e-008  3.274e-008    -7.486    -7.485     0.001     (0)  
-   HC[18O]O[18O]-  1.872e-008  1.713e-008    -7.728    -7.766    -0.039     (0)  
-   HCO[18O]2-     1.872e-008  1.713e-008    -7.728    -7.766    -0.039     (0)  
-   HC[18O]2O-     1.872e-008  1.713e-008    -7.728    -7.766    -0.039     (0)  
-   CO2[18O]-2     1.677e-008  1.175e-008    -7.776    -7.930    -0.155     (0)  
-Ca           2.451e-003
-   Ca+2           2.345e-003  1.659e-003    -2.630    -2.780    -0.150     (0)  
-   CaHCO3+        9.933e-005  9.112e-005    -4.003    -4.040    -0.037     (0)  
-   CaCO3          5.461e-006  5.470e-006    -5.263    -5.262     0.001     (0)  
-   CaH[13C]O3+    1.105e-006  1.013e-006    -5.957    -5.994    -0.037     (0)  
-   CaHCO2[18O]+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   Ca[13C]O3      6.065e-008  6.075e-008    -7.217    -7.216     0.001     (0)  
-   CaCO2[18O]     3.269e-008  3.274e-008    -7.486    -7.485     0.001     (0)  
-H(0)         4.399e-040
-   H2             2.200e-040  2.203e-040   -39.658   -39.657     0.001     (0)  
-O(0)         1.715e-013
-   O2             8.539e-014  8.553e-014   -13.069   -13.068     0.001     (0)  
-   O[18O]         3.408e-016  3.413e-016   -15.468   -15.467     0.001     (0)  
-[13C](-4)    0.000e+000
-   [13C]H4        0.000e+000  0.000e+000  -126.595  -126.594     0.001     (0)  
-[13C](4)     6.486e-005
-   H[13C]O3-      5.232e-005  4.786e-005    -4.281    -4.320    -0.039     (0)  
-   [13C]O2        1.098e-005  1.100e-005    -4.959    -4.959     0.001     (0)  
-   CaH[13C]O3+    1.105e-006  1.013e-006    -5.957    -5.994    -0.037     (0)  
-   H[13C]O[18O]O-  1.044e-007  9.550e-008    -6.981    -7.020    -0.039     (0)  
-   H[13C]O2[18O]-  1.044e-007  9.550e-008    -6.981    -7.020    -0.039     (0)  
-   H[13C][18O]O2-  1.044e-007  9.550e-008    -6.981    -7.020    -0.039     (0)  
-   Ca[13C]O3      6.065e-008  6.075e-008    -7.217    -7.216     0.001     (0)  
-   [13C]O[18O]    4.566e-008  4.574e-008    -7.340    -7.340     0.001     (0)  
-   [13C]O3-2      3.111e-008  2.180e-008    -7.507    -7.662    -0.155     (0)  
-   CaH[13C]O2[18O]+  2.204e-009  2.022e-009    -8.657    -8.694    -0.037     (0)  
-   CaH[13C]O[18O]O+  2.204e-009  2.022e-009    -8.657    -8.694    -0.037     (0)  
-   CaH[13C][18O]O2+  2.204e-009  2.022e-009    -8.657    -8.694    -0.037     (0)  
-   Ca[13C]O2[18O]  3.630e-010  3.636e-010    -9.440    -9.439     0.001     (0)  
-   H[13C][18O]O[18O]-  2.083e-010  1.905e-010    -9.681    -9.720    -0.039     (0)  
-   H[13C][18O]2O-  2.083e-010  1.905e-010    -9.681    -9.720    -0.039     (0)  
-   H[13C]O[18O]2-  2.083e-010  1.905e-010    -9.681    -9.720    -0.039     (0)  
-   [13C]O2[18O]-2  1.862e-010  1.305e-010    -9.730    -9.885    -0.155     (0)  
-[14C](-4)    0.000e+000
-   [14C]H4        0.000e+000  0.000e+000  -137.178  -137.177     0.001     (0)  
-[14C](4)     1.708e-015
-   H[14C]O3-      1.380e-015  1.262e-015   -14.860   -14.899    -0.039     (0)  
-   [14C]O2        2.871e-016  2.876e-016   -15.542   -15.541     0.001     (0)  
-   CaH[14C]O3+    2.914e-017  2.673e-017   -16.536   -16.573    -0.037     (0)  
-   H[14C][18O]O2-  2.753e-018  2.519e-018   -17.560   -17.599    -0.039     (0)  
-   H[14C]O[18O]O-  2.753e-018  2.519e-018   -17.560   -17.599    -0.039     (0)  
-   H[14C]O2[18O]-  2.753e-018  2.519e-018   -17.560   -17.599    -0.039     (0)  
-   Ca[14C]O3      1.597e-018  1.600e-018   -17.797   -17.796     0.001     (0)  
-   [14C]O[18O]    1.194e-018  1.196e-018   -17.923   -17.922     0.001     (0)  
-   [14C]O3-2      8.194e-019  5.740e-019   -18.087   -18.241    -0.155     (0)  
-   CaH[14C]O2[18O]+  5.813e-020  5.333e-020   -19.236   -19.273    -0.037     (0)  
-   CaH[14C][18O]O2+  5.813e-020  5.333e-020   -19.236   -19.273    -0.037     (0)  
-   CaH[14C]O[18O]O+  5.813e-020  5.333e-020   -19.236   -19.273    -0.037     (0)  
-   Ca[14C]O2[18O]  9.560e-021  9.576e-021   -20.020   -20.019     0.001     (0)  
-   H[14C][18O]2O-  5.492e-021  5.025e-021   -20.260   -20.299    -0.039     (0)  
-   H[14C][18O]O[18O]-  5.492e-021  5.025e-021   -20.260   -20.299    -0.039     (0)  
-   H[14C]O[18O]2-  5.492e-021  5.025e-021   -20.260   -20.299    -0.039     (0)  
-   [14C]O2[18O]-2  4.904e-021  3.436e-021   -20.309   -20.464    -0.155     (0)  
-[18O](-2)    1.109e-001
-   H2[18O]        1.108e-001  1.991e-003    -0.955    -2.701    -1.746     (0)  
-   HCO2[18O]-     9.385e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   HC[18O]O2-     9.385e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-     9.385e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   CO[18O]        4.141e-006  4.148e-006    -5.383    -5.382     0.001     (0)  
-   CaHCO2[18O]+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-[18O](0)     3.414e-016
-   O[18O]         3.408e-016  3.413e-016   -15.468   -15.467     0.001     (0)  
-   [18O]2         3.399e-019  3.405e-019   -18.469   -18.468     0.001     (0)  
-
-------------------------------Saturation indices-------------------------------
-
-	Phase               SI   log IAP   log K(298 K,   1 atm)
-
-	[13C][18O]2(g)   -8.86    -10.36   -1.50  [13C][18O]2
-	[13C]H4(g)     -123.73   -126.59   -2.86  [13C]H4
-	[13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
-	[13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
-	[14C][18O]2(g)  -19.44    -20.94   -1.50  [14C][18O]2
-	[14C]H4(g)     -134.32   -137.18   -2.86  [14C]H4
-	[14C]O2(g)      -14.07    -15.54   -1.47  [14C]O2
-	[14C]O[18O](g)  -16.45    -18.24   -1.79  [14C]O[18O]
-	[18O]2(g)       -16.18    -18.47   -2.29  [18O]2
-	C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
-	Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
-	Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
-	Ca[13C]O3(s)     -1.96      6.24    8.20  Ca[13C]O3
-	Ca[13C]O[18O]2(s)  -6.86      0.84    7.69  Ca[13C]O[18O]2
-	Ca[14C][18O]3(s) -20.60    -12.45    8.15  Ca[14C][18O]3
-	Ca[14C]O2[18O](s) -14.75     -7.05    7.70  Ca[14C]O2[18O]
-	Ca[14C]O3(s)    -12.54     -4.35    8.19  Ca[14C]O3
-	Ca[14C]O[18O]2(s) -17.44     -9.75    7.69  Ca[14C]O[18O]2
-	CaC[18O]3(s)     -8.07      0.09    8.16  CaC[18O]3
-	CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
-	CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
-	Calcite          -0.01     -8.49   -8.48  CaCO3
-	CH4(g)         -121.78   -124.64   -2.86  CH4
-	CO2(g)           -1.53     -3.00   -1.47  CO2
-	CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-	H2(g)           -36.51    -39.66   -3.15  H2
-	H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
-	H2O(g)           -1.51     -0.00    1.51  H2O
-	O2(g)           -10.18    -13.07   -2.89  O2
-	O[18O](g)       -12.88    -15.77   -2.89  O[18O]
-
-
-Reaction step 22.
-
-Using solution 1.	
-Using solid solution assemblage 1.	With [14C]
-Using reaction 1.	
-
-Reaction 1.	
-
-	 5.000e-004 moles of the following reaction have been added:
-
-	                 Relative
-	Reactant            moles
-
-	CaCO2[18O](s)        0.00608
-	CaCO[18O]2(s)        0.00001
-	CaC[18O]3(s)         0.00000
-	Ca[13C]O2[18O](s)      0.00007
-	Ca[13C]O3(s)         0.01101
-	Ca[13C]O[18O]2(s)      0.00000
-	Ca[13C][18O]3(s)      0.00000
-	Calcite              0.98283
-
-	                 Relative
-	Element             moles
-	C                    0.98893
-	Ca                   1.00000
-	O                    2.99384
-	[13C]                0.01108
-	[18O]                0.00618
-
-----------------------------------User print-----------------------------------
-
-Calcite added:            22  1.1000e-002  5.0000e-004 
-
---------------------------------Solid solutions--------------------------------
-
-
-Solid solution                Component        Moles  Delta moles   Mole fract
-
-Calcite                                    8.56e-003
-                                Calcite    8.41e-003    4.91e-004    9.83e-001
-                          CaCO2[18O](s)    5.18e-005    3.03e-006    6.05e-003
-                          CaCO[18O]2(s)    1.06e-007    6.21e-009    1.24e-005
-                           CaC[18O]3(s)    7.27e-011    4.25e-012    8.50e-009
-                           Ca[13C]O3(s)    9.37e-005    5.49e-006    1.10e-002
-                      Ca[13C]O2[18O](s)    5.77e-007    3.38e-008    6.75e-005
-                      Ca[13C]O[18O]2(s)    1.18e-009    6.94e-011    1.38e-007
-                       Ca[13C][18O]3(s)    8.11e-013    4.75e-014    9.48e-011
-                           Ca[14C]O3(s)    2.39e-015    5.88e-017    2.79e-013
-                      Ca[14C]O2[18O](s)    1.47e-017    3.62e-019    1.72e-015
-                      Ca[14C]O[18O]2(s)    3.02e-020    7.43e-022    3.53e-018
-                       Ca[14C][18O]3(s)    2.07e-023    5.08e-025    2.42e-021
-
---------------------------------Isotope Ratios---------------------------------
-
-            Isotope Ratio	       Ratio	    Input Units
-
-     R(18O)              	1.99519e-003	        -4.9932  permil    
-     R(13C)              	1.11084e-002	        -6.4232  permil    
-     R(14C)              	2.82319e-013	         24.009  pmc       
-     R(18O) H2O(l)       	1.99518e-003	        -4.9947  permil    
-     R(18O) OH-          	1.92122e-003	        -41.882  permil    
-     R(18O) H3O+         	2.04132e-003	         18.013  permil    
-     R(18O) O2(aq)       	1.99518e-003	        -4.9947  permil    
-     R(13C) CO2(aq)      	1.10289e-002	        -13.534  permil    
-     R(14C) CO2(aq)      	2.78290e-013	         23.666  pmc       
-     R(18O) CO2(aq)      	2.07915e-003	         36.879  permil    
-     R(18O) HCO3-        	1.99518e-003	        -4.9947  permil    
-     R(13C) HCO3-        	1.11248e-002	        -4.9517  permil    
-     R(14C) HCO3-        	2.83153e-013	          24.08  pmc       
-     R(18O) CO3-2        	1.99518e-003	        -4.9947  permil    
-     R(13C) CO3-2        	1.11089e-002	        -6.3797  permil    
-     R(14C) CO3-2        	2.82341e-013	         24.011  pmc       
-     R(18O) Calcite      	2.05263e-003	         23.652  permil    
-     R(13C) Calcite      	1.11469e-002	        -2.9809  permil    
-     R(14C) Calcite      	2.84276e-013	         24.175  pmc       
-
---------------------------------Isotope Alphas---------------------------------
-
-                                                              1000ln(Alpha)
-                                                         ----------------------
-     Isotope Ratio                   Solution alpha      Solution        25.0 C
-
-Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
-Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
-Alpha 18O O2(aq)/H2O(l)                           1  -2.2738e-009             0
-Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1  -3.4417e-012             0
-Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
-Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1   -1.663e-009             0
-Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
-Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
-Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
-Alpha 13C Calcite/CO2(aq)                    1.0107        10.641        10.641
-Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	C                5.840e-003  5.823e-003
-	Ca               2.451e-003  2.444e-003
-	[13C]            6.487e-005  6.468e-005
-	[14C]            1.649e-015  1.644e-015
-	[18O]            1.109e-001  1.106e-001
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   6.989      Charge balance
-                                       pe  =  11.279      Adjusted to redox equilibrium
-                        Activity of water  =   0.998
-                           Ionic strength  =  7.138e-003
-                       Mass of water (kg)  =  9.971e-001
-                 Total alkalinity (eq/kg)  =  4.902e-003
-                       Total CO2 (mol/kg)  =  5.840e-003
-                      Temperature (deg C)  =  25.00
-                  Electrical balance (eq)  = -4.851e-015
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =   9
-                                  Total H  = 1.110126e+002
-                                  Total O  = 5.540996e+001
-
-----------------------------Distribution of species----------------------------
-
-                                               Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
-
-   H3O+           1.111e-007  1.027e-007    -6.954    -6.989    -0.034     (0)  
-   OH-            1.063e-007  9.713e-008    -6.973    -7.013    -0.039     (0)  
-   H2O            5.556e+001  9.980e-001     1.745    -0.001     0.000     18.07
-C(-4)        0.000e+000
-   CH4            0.000e+000  0.000e+000  -124.746  -124.746     0.001     (0)  
-C(4)         5.840e-003
-   HCO3-          4.704e-003  4.303e-003    -2.328    -2.366    -0.039     (0)  
-   CO2            9.958e-004  9.975e-004    -3.002    -3.001     0.001     (0)  
-   CaHCO3+        9.933e-005  9.112e-005    -4.003    -4.040    -0.037     (0)  
-   HCO2[18O]-     9.385e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   HC[18O]O2-     9.385e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-     9.385e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   CaCO3          5.461e-006  5.470e-006    -5.263    -5.262     0.001     (0)  
-   CO[18O]        4.141e-006  4.148e-006    -5.383    -5.382     0.001     (0)  
-   CO3-2          2.801e-006  1.962e-006    -5.553    -5.707    -0.155     (0)  
-   CaHCO2[18O]+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaCO2[18O]     3.269e-008  3.274e-008    -7.486    -7.485     0.001     (0)  
-   HC[18O]O[18O]-  1.872e-008  1.713e-008    -7.728    -7.766    -0.039     (0)  
-   HCO[18O]2-     1.872e-008  1.713e-008    -7.728    -7.766    -0.039     (0)  
-   HC[18O]2O-     1.872e-008  1.713e-008    -7.728    -7.766    -0.039     (0)  
-   CO2[18O]-2     1.677e-008  1.175e-008    -7.776    -7.930    -0.155     (0)  
-Ca           2.451e-003
-   Ca+2           2.345e-003  1.659e-003    -2.630    -2.780    -0.150     (0)  
-   CaHCO3+        9.933e-005  9.112e-005    -4.003    -4.040    -0.037     (0)  
-   CaCO3          5.461e-006  5.470e-006    -5.263    -5.262     0.001     (0)  
-   CaH[13C]O3+    1.105e-006  1.014e-006    -5.957    -5.994    -0.037     (0)  
-   CaHCO2[18O]+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   Ca[13C]O3      6.066e-008  6.076e-008    -7.217    -7.216     0.001     (0)  
-   CaCO2[18O]     3.269e-008  3.274e-008    -7.486    -7.485     0.001     (0)  
-H(0)         4.132e-040
-   H2             2.066e-040  2.069e-040   -39.685   -39.684     0.001     (0)  
-O(0)         1.944e-013
-   O2             9.679e-014  9.695e-014   -13.014   -13.013     0.001     (0)  
-   O[18O]         3.862e-016  3.869e-016   -15.413   -15.412     0.001     (0)  
-[13C](-4)    0.000e+000
-   [13C]H4        0.000e+000  0.000e+000  -126.704  -126.703     0.001     (0)  
-[13C](4)     6.487e-005
-   H[13C]O3-      5.233e-005  4.787e-005    -4.281    -4.320    -0.039     (0)  
-   [13C]O2        1.098e-005  1.100e-005    -4.959    -4.959     0.001     (0)  
-   CaH[13C]O3+    1.105e-006  1.014e-006    -5.957    -5.994    -0.037     (0)  
-   H[13C]O2[18O]-  1.044e-007  9.552e-008    -6.981    -7.020    -0.039     (0)  
-   H[13C][18O]O2-  1.044e-007  9.552e-008    -6.981    -7.020    -0.039     (0)  
-   H[13C]O[18O]O-  1.044e-007  9.552e-008    -6.981    -7.020    -0.039     (0)  
-   Ca[13C]O3      6.066e-008  6.076e-008    -7.217    -7.216     0.001     (0)  
-   [13C]O[18O]    4.567e-008  4.575e-008    -7.340    -7.340     0.001     (0)  
-   [13C]O3-2      3.112e-008  2.180e-008    -7.507    -7.662    -0.155     (0)  
-   CaH[13C]O[18O]O+  2.205e-009  2.022e-009    -8.657    -8.694    -0.037     (0)  
-   CaH[13C][18O]O2+  2.205e-009  2.022e-009    -8.657    -8.694    -0.037     (0)  
-   CaH[13C]O2[18O]+  2.205e-009  2.022e-009    -8.657    -8.694    -0.037     (0)  
-   Ca[13C]O2[18O]  3.631e-010  3.637e-010    -9.440    -9.439     0.001     (0)  
-   H[13C][18O]O[18O]-  2.083e-010  1.906e-010    -9.681    -9.720    -0.039     (0)  
-   H[13C][18O]2O-  2.083e-010  1.906e-010    -9.681    -9.720    -0.039     (0)  
-   H[13C]O[18O]2-  2.083e-010  1.906e-010    -9.681    -9.720    -0.039     (0)  
-   [13C]O2[18O]-2  1.863e-010  1.305e-010    -9.730    -9.884    -0.155     (0)  
-[14C](-4)    0.000e+000
-   [14C]H4        0.000e+000  0.000e+000  -137.302  -137.301     0.001     (0)  
-[14C](4)     1.649e-015
-   H[14C]O3-      1.332e-015  1.218e-015   -14.876   -14.914    -0.039     (0)  
-   [14C]O2        2.771e-016  2.776e-016   -15.557   -15.557     0.001     (0)  
-   CaH[14C]O3+    2.812e-017  2.580e-017   -16.551   -16.588    -0.037     (0)  
-   H[14C][18O]O2-  2.657e-018  2.431e-018   -17.576   -17.614    -0.039     (0)  
-   H[14C]O[18O]O-  2.657e-018  2.431e-018   -17.576   -17.614    -0.039     (0)  
-   H[14C]O2[18O]-  2.657e-018  2.431e-018   -17.576   -17.614    -0.039     (0)  
-   Ca[14C]O3      1.542e-018  1.544e-018   -17.812   -17.811     0.001     (0)  
-   [14C]O[18O]    1.152e-018  1.154e-018   -17.938   -17.938     0.001     (0)  
-   [14C]O3-2      7.909e-019  5.541e-019   -18.102   -18.256    -0.155     (0)  
-   CaH[14C]O2[18O]+  5.611e-020  5.147e-020   -19.251   -19.288    -0.037     (0)  
-   CaH[14C][18O]O2+  5.611e-020  5.147e-020   -19.251   -19.288    -0.037     (0)  
-   CaH[14C]O[18O]O+  5.611e-020  5.147e-020   -19.251   -19.288    -0.037     (0)  
-   Ca[14C]O2[18O]  9.229e-021  9.244e-021   -20.035   -20.034     0.001     (0)  
-   H[14C][18O]O[18O]-  5.302e-021  4.850e-021   -20.276   -20.314    -0.039     (0)  
-   H[14C]O[18O]2-  5.302e-021  4.850e-021   -20.276   -20.314    -0.039     (0)  
-   H[14C][18O]2O-  5.302e-021  4.850e-021   -20.276   -20.314    -0.039     (0)  
-   [14C]O2[18O]-2  4.734e-021  3.316e-021   -20.325   -20.479    -0.155     (0)  
-[18O](-2)    1.109e-001
-   H2[18O]        1.108e-001  1.991e-003    -0.955    -2.701    -1.746     (0)  
-   HCO2[18O]-     9.385e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   HC[18O]O2-     9.385e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-     9.385e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   CO[18O]        4.141e-006  4.148e-006    -5.383    -5.382     0.001     (0)  
-   CaHCO2[18O]+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-[18O](0)     3.870e-016
-   O[18O]         3.862e-016  3.869e-016   -15.413   -15.412     0.001     (0)  
-   [18O]2         3.853e-019  3.859e-019   -18.414   -18.413     0.001     (0)  
-
-------------------------------Saturation indices-------------------------------
-
-	Phase               SI   log IAP   log K(298 K,   1 atm)
-
-	[13C][18O]2(g)   -8.86    -10.36   -1.50  [13C][18O]2
-	[13C]H4(g)     -123.84   -126.70   -2.86  [13C]H4
-	[13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
-	[13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
-	[14C][18O]2(g)  -19.45    -20.96   -1.50  [14C][18O]2
-	[14C]H4(g)     -134.44   -137.30   -2.86  [14C]H4
-	[14C]O2(g)      -14.09    -15.56   -1.47  [14C]O2
-	[14C]O[18O](g)  -16.47    -18.26   -1.79  [14C]O[18O]
-	[18O]2(g)       -16.12    -18.41   -2.29  [18O]2
-	C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
-	Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
-	Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
-	Ca[13C]O3(s)     -1.96      6.24    8.20  Ca[13C]O3
-	Ca[13C]O[18O]2(s)  -6.86      0.84    7.69  Ca[13C]O[18O]2
-	Ca[14C][18O]3(s) -20.62    -12.46    8.15  Ca[14C][18O]3
-	Ca[14C]O2[18O](s) -14.76     -7.06    7.70  Ca[14C]O2[18O]
-	Ca[14C]O3(s)    -12.55     -4.36    8.19  Ca[14C]O3
-	Ca[14C]O[18O]2(s) -17.45     -9.76    7.69  Ca[14C]O[18O]2
-	CaC[18O]3(s)     -8.07      0.09    8.16  CaC[18O]3
-	CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
-	CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
-	Calcite          -0.01     -8.49   -8.48  CaCO3
-	CH4(g)         -121.89   -124.75   -2.86  CH4
-	CO2(g)           -1.53     -3.00   -1.47  CO2
-	CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-	H2(g)           -36.53    -39.68   -3.15  H2
-	H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
-	H2O(g)           -1.51     -0.00    1.51  H2O
-	O2(g)           -10.12    -13.01   -2.89  O2
-	O[18O](g)       -12.82    -15.71   -2.89  O[18O]
-
-
-Reaction step 23.
-
-Using solution 1.	
-Using solid solution assemblage 1.	With [14C]
-Using reaction 1.	
-
-Reaction 1.	
-
-	 5.000e-004 moles of the following reaction have been added:
-
-	                 Relative
-	Reactant            moles
-
-	CaCO2[18O](s)        0.00608
-	CaCO[18O]2(s)        0.00001
-	CaC[18O]3(s)         0.00000
-	Ca[13C]O2[18O](s)      0.00007
-	Ca[13C]O3(s)         0.01101
-	Ca[13C]O[18O]2(s)      0.00000
-	Ca[13C][18O]3(s)      0.00000
-	Calcite              0.98283
-
-	                 Relative
-	Element             moles
-	C                    0.98893
-	Ca                   1.00000
-	O                    2.99384
-	[13C]                0.01108
-	[18O]                0.00618
-
-----------------------------------User print-----------------------------------
-
-Calcite added:            23  1.1500e-002  5.0000e-004 
-
---------------------------------Solid solutions--------------------------------
-
-
-Solid solution                Component        Moles  Delta moles   Mole fract
-
-Calcite                                    9.06e-003
-                                Calcite    8.90e-003    4.91e-004    9.83e-001
-                          CaCO2[18O](s)    5.48e-005    3.03e-006    6.05e-003
-                          CaCO[18O]2(s)    1.13e-007    6.21e-009    1.24e-005
-                           CaC[18O]3(s)    7.70e-011    4.25e-012    8.50e-009
-                           Ca[13C]O3(s)    9.92e-005    5.49e-006    1.10e-002
-                      Ca[13C]O2[18O](s)    6.11e-007    3.38e-008    6.75e-005
-                      Ca[13C]O[18O]2(s)    1.25e-009    6.95e-011    1.39e-007
-                       Ca[13C][18O]3(s)    8.58e-013    4.75e-014    9.48e-011
-                           Ca[14C]O3(s)    2.45e-015    5.48e-017    2.70e-013
-                      Ca[14C]O2[18O](s)    1.51e-017    3.38e-019    1.66e-015
-                      Ca[14C]O[18O]2(s)    3.09e-020    6.93e-022    3.41e-018
-                       Ca[14C][18O]3(s)    2.11e-023    4.74e-025    2.34e-021
-
---------------------------------Isotope Ratios---------------------------------
-
-            Isotope Ratio	       Ratio	    Input Units
-
-     R(18O)              	1.99519e-003	         -4.993  permil    
-     R(13C)              	1.11103e-002	        -6.2545  permil    
-     R(14C)              	2.72848e-013	         23.204  pmc       
-     R(18O) H2O(l)       	1.99518e-003	        -4.9945  permil    
-     R(18O) OH-          	1.92122e-003	        -41.882  permil    
-     R(18O) H3O+         	2.04132e-003	         18.013  permil    
-     R(18O) O2(aq)       	1.99518e-003	        -4.9945  permil    
-     R(13C) CO2(aq)      	1.10308e-002	        -13.366  permil    
-     R(14C) CO2(aq)      	2.68954e-013	         22.872  pmc       
-     R(18O) CO2(aq)      	2.07915e-003	         36.879  permil    
-     R(18O) HCO3-        	1.99518e-003	        -4.9945  permil    
-     R(13C) HCO3-        	1.11267e-002	        -4.7828  permil    
-     R(14C) HCO3-        	2.73654e-013	         23.272  pmc       
-     R(18O) CO3-2        	1.99518e-003	        -4.9945  permil    
-     R(13C) CO3-2        	1.11108e-002	         -6.211  permil    
-     R(14C) CO3-2        	2.72869e-013	         23.205  pmc       
-     R(18O) Calcite      	2.05263e-003	         23.652  permil    
-     R(13C) Calcite      	1.11488e-002	        -2.8116  permil    
-     R(14C) Calcite      	2.74739e-013	         23.364  pmc       
-
---------------------------------Isotope Alphas---------------------------------
-
-                                                              1000ln(Alpha)
-                                                         ----------------------
-     Isotope Ratio                   Solution alpha      Solution        25.0 C
-
-Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
-Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
-Alpha 18O O2(aq)/H2O(l)                           1  -2.2832e-009             0
-Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1  -8.8818e-013             0
-Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
-Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1   -1.729e-009             0
-Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
-Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
-Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
-Alpha 13C Calcite/CO2(aq)                    1.0107        10.641        10.641
-Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	C                5.840e-003  5.823e-003
-	Ca               2.451e-003  2.444e-003
-	[13C]            6.489e-005  6.470e-005
-	[14C]            1.593e-015  1.589e-015
-	[18O]            1.109e-001  1.106e-001
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   6.989      Charge balance
-                                       pe  =  11.296      Adjusted to redox equilibrium
-                        Activity of water  =   0.998
-                           Ionic strength  =  7.138e-003
-                       Mass of water (kg)  =  9.971e-001
-                 Total alkalinity (eq/kg)  =  4.902e-003
-                       Total CO2 (mol/kg)  =  5.840e-003
-                      Temperature (deg C)  =  25.00
-                  Electrical balance (eq)  = -4.853e-015
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =   9
-                                  Total H  = 1.110126e+002
-                                  Total O  = 5.540996e+001
-
-----------------------------Distribution of species----------------------------
-
-                                               Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
-
-   H3O+           1.111e-007  1.027e-007    -6.954    -6.989    -0.034     (0)  
-   OH-            1.063e-007  9.713e-008    -6.973    -7.013    -0.039     (0)  
-   H2O            5.556e+001  9.980e-001     1.745    -0.001     0.000     18.07
-C(-4)        0.000e+000
-   CH4            0.000e+000  0.000e+000  -124.880  -124.879     0.001     (0)  
-C(4)         5.840e-003
-   HCO3-          4.704e-003  4.303e-003    -2.328    -2.366    -0.039     (0)  
-   CO2            9.958e-004  9.975e-004    -3.002    -3.001     0.001     (0)  
-   CaHCO3+        9.933e-005  9.111e-005    -4.003    -4.040    -0.037     (0)  
-   HC[18O]O2-     9.385e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-     9.385e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   HCO2[18O]-     9.385e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   CaCO3          5.461e-006  5.470e-006    -5.263    -5.262     0.001     (0)  
-   CO[18O]        4.141e-006  4.148e-006    -5.383    -5.382     0.001     (0)  
-   CO3-2          2.801e-006  1.962e-006    -5.553    -5.707    -0.155     (0)  
-   CaHCO2[18O]+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaCO2[18O]     3.269e-008  3.274e-008    -7.486    -7.485     0.001     (0)  
-   HC[18O]O[18O]-  1.872e-008  1.713e-008    -7.728    -7.766    -0.039     (0)  
-   HCO[18O]2-     1.872e-008  1.713e-008    -7.728    -7.766    -0.039     (0)  
-   HC[18O]2O-     1.872e-008  1.713e-008    -7.728    -7.766    -0.039     (0)  
-   CO2[18O]-2     1.677e-008  1.175e-008    -7.776    -7.930    -0.155     (0)  
-Ca           2.451e-003
-   Ca+2           2.345e-003  1.659e-003    -2.630    -2.780    -0.150     (0)  
-   CaHCO3+        9.933e-005  9.111e-005    -4.003    -4.040    -0.037     (0)  
-   CaCO3          5.461e-006  5.470e-006    -5.263    -5.262     0.001     (0)  
-   CaH[13C]O3+    1.105e-006  1.014e-006    -5.957    -5.994    -0.037     (0)  
-   CaHCO2[18O]+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   Ca[13C]O3      6.067e-008  6.077e-008    -7.217    -7.216     0.001     (0)  
-   CaCO2[18O]     3.269e-008  3.274e-008    -7.486    -7.485     0.001     (0)  
-H(0)         3.826e-040
-   H2             1.913e-040  1.916e-040   -39.718   -39.718     0.001     (0)  
-O(0)         2.266e-013
-   O2             1.129e-013  1.131e-013   -12.947   -12.947     0.001     (0)  
-   O[18O]         4.504e-016  4.511e-016   -15.346   -15.346     0.001     (0)  
-[13C](-4)    0.000e+000
-   [13C]H4        0.000e+000  0.000e+000  -126.837  -126.837     0.001     (0)  
-[13C](4)     6.489e-005
-   H[13C]O3-      5.234e-005  4.788e-005    -4.281    -4.320    -0.039     (0)  
-   [13C]O2        1.098e-005  1.100e-005    -4.959    -4.958     0.001     (0)  
-   CaH[13C]O3+    1.105e-006  1.014e-006    -5.957    -5.994    -0.037     (0)  
-   H[13C][18O]O2-  1.044e-007  9.553e-008    -6.981    -7.020    -0.039     (0)  
-   H[13C]O[18O]O-  1.044e-007  9.553e-008    -6.981    -7.020    -0.039     (0)  
-   H[13C]O2[18O]-  1.044e-007  9.553e-008    -6.981    -7.020    -0.039     (0)  
-   Ca[13C]O3      6.067e-008  6.077e-008    -7.217    -7.216     0.001     (0)  
-   [13C]O[18O]    4.568e-008  4.575e-008    -7.340    -7.340     0.001     (0)  
-   [13C]O3-2      3.112e-008  2.180e-008    -7.507    -7.661    -0.155     (0)  
-   CaH[13C][18O]O2+  2.205e-009  2.023e-009    -8.657    -8.694    -0.037     (0)  
-   CaH[13C]O2[18O]+  2.205e-009  2.023e-009    -8.657    -8.694    -0.037     (0)  
-   CaH[13C]O[18O]O+  2.205e-009  2.023e-009    -8.657    -8.694    -0.037     (0)  
-   Ca[13C]O2[18O]  3.632e-010  3.638e-010    -9.440    -9.439     0.001     (0)  
-   H[13C][18O]O[18O]-  2.083e-010  1.906e-010    -9.681    -9.720    -0.039     (0)  
-   H[13C][18O]2O-  2.083e-010  1.906e-010    -9.681    -9.720    -0.039     (0)  
-   H[13C]O[18O]2-  2.083e-010  1.906e-010    -9.681    -9.720    -0.039     (0)  
-   [13C]O2[18O]-2  1.863e-010  1.305e-010    -9.730    -9.884    -0.155     (0)  
-[14C](-4)    0.000e+000
-   [14C]H4        0.000e+000  0.000e+000  -137.450  -137.450     0.001     (0)  
-[14C](4)     1.593e-015
-   H[14C]O3-      1.287e-015  1.178e-015   -14.890   -14.929    -0.039     (0)  
-   [14C]O2        2.678e-016  2.683e-016   -15.572   -15.571     0.001     (0)  
-   CaH[14C]O3+    2.718e-017  2.493e-017   -16.566   -16.603    -0.037     (0)  
-   H[14C][18O]O2-  2.568e-018  2.350e-018   -17.590   -17.629    -0.039     (0)  
-   H[14C]O[18O]O-  2.568e-018  2.350e-018   -17.590   -17.629    -0.039     (0)  
-   H[14C]O2[18O]-  2.568e-018  2.350e-018   -17.590   -17.629    -0.039     (0)  
-   Ca[14C]O3      1.490e-018  1.493e-018   -17.827   -17.826     0.001     (0)  
-   [14C]O[18O]    1.114e-018  1.116e-018   -17.953   -17.953     0.001     (0)  
-   [14C]O3-2      7.644e-019  5.355e-019   -18.117   -18.271    -0.155     (0)  
-   CaH[14C]O2[18O]+  5.423e-020  4.975e-020   -19.266   -19.303    -0.037     (0)  
-   CaH[14C][18O]O2+  5.423e-020  4.975e-020   -19.266   -19.303    -0.037     (0)  
-   CaH[14C]O[18O]O+  5.423e-020  4.975e-020   -19.266   -19.303    -0.037     (0)  
-   Ca[14C]O2[18O]  8.919e-021  8.934e-021   -20.050   -20.049     0.001     (0)  
-   H[14C]O[18O]2-  5.124e-021  4.688e-021   -20.290   -20.329    -0.039     (0)  
-   H[14C][18O]2O-  5.124e-021  4.688e-021   -20.290   -20.329    -0.039     (0)  
-   H[14C][18O]O[18O]-  5.124e-021  4.688e-021   -20.290   -20.329    -0.039     (0)  
-   [14C]O2[18O]-2  4.575e-021  3.205e-021   -20.340   -20.494    -0.155     (0)  
-[18O](-2)    1.109e-001
-   H2[18O]        1.108e-001  1.991e-003    -0.955    -2.701    -1.746     (0)  
-   HCO2[18O]-     9.385e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   HC[18O]O2-     9.385e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-     9.385e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   CO[18O]        4.141e-006  4.148e-006    -5.383    -5.382     0.001     (0)  
-   CaHCO2[18O]+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-[18O](0)     4.513e-016
-   O[18O]         4.504e-016  4.511e-016   -15.346   -15.346     0.001     (0)  
-   [18O]2         4.493e-019  4.501e-019   -18.347   -18.347     0.001     (0)  
-
-------------------------------Saturation indices-------------------------------
-
-	Phase               SI   log IAP   log K(298 K,   1 atm)
-
-	[13C][18O]2(g)   -8.86    -10.36   -1.50  [13C][18O]2
-	[13C]H4(g)     -123.98   -126.84   -2.86  [13C]H4
-	[13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
-	[13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
-	[14C][18O]2(g)  -19.47    -20.97   -1.50  [14C][18O]2
-	[14C]H4(g)     -134.59   -137.45   -2.86  [14C]H4
-	[14C]O2(g)      -14.10    -15.57   -1.47  [14C]O2
-	[14C]O[18O](g)  -16.48    -18.27   -1.79  [14C]O[18O]
-	[18O]2(g)       -16.06    -18.35   -2.29  [18O]2
-	C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
-	Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
-	Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
-	Ca[13C]O3(s)     -1.96      6.24    8.20  Ca[13C]O3
-	Ca[13C]O[18O]2(s)  -6.86      0.84    7.69  Ca[13C]O[18O]2
-	Ca[14C][18O]3(s) -20.63    -12.48    8.15  Ca[14C][18O]3
-	Ca[14C]O2[18O](s) -14.78     -7.08    7.70  Ca[14C]O2[18O]
-	Ca[14C]O3(s)    -12.57     -4.38    8.19  Ca[14C]O3
-	Ca[14C]O[18O]2(s) -17.47     -9.78    7.69  Ca[14C]O[18O]2
-	CaC[18O]3(s)     -8.07      0.09    8.16  CaC[18O]3
-	CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
-	CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
-	Calcite          -0.01     -8.49   -8.48  CaCO3
-	CH4(g)         -122.02   -124.88   -2.86  CH4
-	CO2(g)           -1.53     -3.00   -1.47  CO2
-	CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-	H2(g)           -36.57    -39.72   -3.15  H2
-	H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
-	H2O(g)           -1.51     -0.00    1.51  H2O
-	O2(g)           -10.05    -12.95   -2.89  O2
-	O[18O](g)       -12.75    -15.65   -2.89  O[18O]
-
-
-Reaction step 24.
-
-Using solution 1.	
-Using solid solution assemblage 1.	With [14C]
-Using reaction 1.	
-
-Reaction 1.	
-
-	 5.000e-004 moles of the following reaction have been added:
-
-	                 Relative
-	Reactant            moles
-
-	CaCO2[18O](s)        0.00608
-	CaCO[18O]2(s)        0.00001
-	CaC[18O]3(s)         0.00000
-	Ca[13C]O2[18O](s)      0.00007
-	Ca[13C]O3(s)         0.01101
-	Ca[13C]O[18O]2(s)      0.00000
-	Ca[13C][18O]3(s)      0.00000
-	Calcite              0.98283
-
-	                 Relative
-	Element             moles
-	C                    0.98893
-	Ca                   1.00000
-	O                    2.99384
-	[13C]                0.01108
-	[18O]                0.00618
-
-----------------------------------User print-----------------------------------
-
-Calcite added:            24  1.2000e-002  5.0000e-004 
-
---------------------------------Solid solutions--------------------------------
-
-
-Solid solution                Component        Moles  Delta moles   Mole fract
-
-Calcite                                    9.56e-003
-                                Calcite    9.39e-003    4.91e-004    9.83e-001
-                          CaCO2[18O](s)    5.78e-005    3.03e-006    6.05e-003
-                          CaCO[18O]2(s)    1.19e-007    6.21e-009    1.24e-005
-                           CaC[18O]3(s)    8.12e-011    4.25e-012    8.50e-009
-                           Ca[13C]O3(s)    1.05e-004    5.50e-006    1.10e-002
-                      Ca[13C]O2[18O](s)    6.45e-007    3.38e-008    6.75e-005
-                      Ca[13C]O[18O]2(s)    1.32e-009    6.95e-011    1.39e-007
-                       Ca[13C][18O]3(s)    9.06e-013    4.75e-014    9.48e-011
-                           Ca[14C]O3(s)    2.50e-015    5.13e-017    2.61e-013
-                      Ca[14C]O2[18O](s)    1.54e-017    3.16e-019    1.61e-015
-                      Ca[14C]O[18O]2(s)    3.16e-020    6.48e-022    3.30e-018
-                       Ca[14C][18O]3(s)    2.16e-023    4.43e-025    2.26e-021
-
---------------------------------Isotope Ratios---------------------------------
-
-            Isotope Ratio	       Ratio	    Input Units
-
-     R(18O)              	1.99519e-003	        -4.9929  permil    
-     R(13C)              	1.11120e-002	        -6.0968  permil    
-     R(14C)              	2.63992e-013	          22.45  pmc       
-     R(18O) H2O(l)       	1.99519e-003	        -4.9944  permil    
-     R(18O) OH-          	1.92122e-003	        -41.882  permil    
-     R(18O) H3O+         	2.04132e-003	         18.013  permil    
-     R(18O) O2(aq)       	1.99519e-003	        -4.9944  permil    
-     R(13C) CO2(aq)      	1.10325e-002	         -13.21  permil    
-     R(14C) CO2(aq)      	2.60224e-013	          22.13  pmc       
-     R(18O) CO2(aq)      	2.07915e-003	         36.879  permil    
-     R(18O) HCO3-        	1.99519e-003	        -4.9944  permil    
-     R(13C) HCO3-        	1.11285e-002	        -4.6248  permil    
-     R(14C) HCO3-        	2.64772e-013	         22.517  pmc       
-     R(18O) CO3-2        	1.99519e-003	        -4.9944  permil    
-     R(13C) CO3-2        	1.11125e-002	        -6.0532  permil    
-     R(14C) CO3-2        	2.64012e-013	         22.452  pmc       
-     R(18O) Calcite      	2.05263e-003	         23.652  permil    
-     R(13C) Calcite      	1.11505e-002	        -2.6533  permil    
-     R(14C) Calcite      	2.65822e-013	         22.606  pmc       
-
---------------------------------Isotope Alphas---------------------------------
-
-                                                              1000ln(Alpha)
-                                                         ----------------------
-     Isotope Ratio                   Solution alpha      Solution        25.0 C
-
-Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
-Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
-Alpha 18O O2(aq)/H2O(l)                           1   -2.255e-009             0
-Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1   -4.996e-012             0
-Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
-Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1   -1.652e-009             0
-Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
-Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
-Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
-Alpha 13C Calcite/CO2(aq)                    1.0107        10.641        10.641
-Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	C                5.840e-003  5.823e-003
-	Ca               2.451e-003  2.444e-003
-	[13C]            6.490e-005  6.471e-005
-	[14C]            1.542e-015  1.537e-015
-	[18O]            1.109e-001  1.106e-001
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   6.989      Charge balance
-                                       pe  =  11.294      Adjusted to redox equilibrium
-                        Activity of water  =   0.998
-                           Ionic strength  =  7.138e-003
-                       Mass of water (kg)  =  9.971e-001
-                 Total alkalinity (eq/kg)  =  4.902e-003
-                       Total CO2 (mol/kg)  =  5.840e-003
-                      Temperature (deg C)  =  25.00
-                  Electrical balance (eq)  = -4.854e-015
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =   9
-                                  Total H  = 1.110126e+002
-                                  Total O  = 5.540996e+001
-
-----------------------------Distribution of species----------------------------
-
-                                               Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
-
-   H3O+           1.111e-007  1.027e-007    -6.954    -6.989    -0.034     (0)  
-   OH-            1.063e-007  9.713e-008    -6.973    -7.013    -0.039     (0)  
-   H2O            5.556e+001  9.980e-001     1.745    -0.001     0.000     18.07
-C(-4)        0.000e+000
-   CH4            0.000e+000  0.000e+000  -124.862  -124.861     0.001     (0)  
-C(4)         5.840e-003
-   HCO3-          4.704e-003  4.303e-003    -2.328    -2.366    -0.039     (0)  
-   CO2            9.958e-004  9.975e-004    -3.002    -3.001     0.001     (0)  
-   CaHCO3+        9.933e-005  9.111e-005    -4.003    -4.040    -0.037     (0)  
-   HCO[18O]O-     9.385e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   HCO2[18O]-     9.385e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   HC[18O]O2-     9.385e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   CaCO3          5.461e-006  5.470e-006    -5.263    -5.262     0.001     (0)  
-   CO[18O]        4.141e-006  4.148e-006    -5.383    -5.382     0.001     (0)  
-   CO3-2          2.801e-006  1.962e-006    -5.553    -5.707    -0.155     (0)  
-   CaHCO2[18O]+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaCO2[18O]     3.269e-008  3.274e-008    -7.486    -7.485     0.001     (0)  
-   HC[18O]O[18O]-  1.872e-008  1.713e-008    -7.728    -7.766    -0.039     (0)  
-   HCO[18O]2-     1.872e-008  1.713e-008    -7.728    -7.766    -0.039     (0)  
-   HC[18O]2O-     1.872e-008  1.713e-008    -7.728    -7.766    -0.039     (0)  
-   CO2[18O]-2     1.677e-008  1.175e-008    -7.776    -7.930    -0.155     (0)  
-Ca           2.451e-003
-   Ca+2           2.345e-003  1.659e-003    -2.630    -2.780    -0.150     (0)  
-   CaHCO3+        9.933e-005  9.111e-005    -4.003    -4.040    -0.037     (0)  
-   CaCO3          5.461e-006  5.470e-006    -5.263    -5.262     0.001     (0)  
-   CaH[13C]O3+    1.105e-006  1.014e-006    -5.957    -5.994    -0.037     (0)  
-   CaHCO2[18O]+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   Ca[13C]O3      6.068e-008  6.078e-008    -7.217    -7.216     0.001     (0)  
-   CaCO2[18O]     3.269e-008  3.274e-008    -7.486    -7.485     0.001     (0)  
-H(0)         3.866e-040
-   H2             1.933e-040  1.936e-040   -39.714   -39.713     0.001     (0)  
-O(0)         2.220e-013
-   O2             1.106e-013  1.108e-013   -12.956   -12.956     0.001     (0)  
-   O[18O]         4.412e-016  4.419e-016   -15.355   -15.355     0.001     (0)  
-[13C](-4)    0.000e+000
-   [13C]H4        0.000e+000  0.000e+000  -126.819  -126.819     0.001     (0)  
-[13C](4)     6.490e-005
-   H[13C]O3-      5.234e-005  4.789e-005    -4.281    -4.320    -0.039     (0)  
-   [13C]O2        1.099e-005  1.100e-005    -4.959    -4.958     0.001     (0)  
-   CaH[13C]O3+    1.105e-006  1.014e-006    -5.957    -5.994    -0.037     (0)  
-   H[13C]O[18O]O-  1.044e-007  9.555e-008    -6.981    -7.020    -0.039     (0)  
-   H[13C]O2[18O]-  1.044e-007  9.555e-008    -6.981    -7.020    -0.039     (0)  
-   H[13C][18O]O2-  1.044e-007  9.555e-008    -6.981    -7.020    -0.039     (0)  
-   Ca[13C]O3      6.068e-008  6.078e-008    -7.217    -7.216     0.001     (0)  
-   [13C]O[18O]    4.569e-008  4.576e-008    -7.340    -7.340     0.001     (0)  
-   [13C]O3-2      3.113e-008  2.181e-008    -7.507    -7.661    -0.155     (0)  
-   CaH[13C]O2[18O]+  2.205e-009  2.023e-009    -8.657    -8.694    -0.037     (0)  
-   CaH[13C]O[18O]O+  2.205e-009  2.023e-009    -8.657    -8.694    -0.037     (0)  
-   CaH[13C][18O]O2+  2.205e-009  2.023e-009    -8.657    -8.694    -0.037     (0)  
-   Ca[13C]O2[18O]  3.632e-010  3.638e-010    -9.440    -9.439     0.001     (0)  
-   H[13C][18O]O[18O]-  2.084e-010  1.906e-010    -9.681    -9.720    -0.039     (0)  
-   H[13C][18O]2O-  2.084e-010  1.906e-010    -9.681    -9.720    -0.039     (0)  
-   H[13C]O[18O]2-  2.084e-010  1.906e-010    -9.681    -9.720    -0.039     (0)  
-   [13C]O2[18O]-2  1.863e-010  1.305e-010    -9.730    -9.884    -0.155     (0)  
-[14C](-4)    0.000e+000
-   [14C]H4        0.000e+000  0.000e+000  -137.447  -137.446     0.001     (0)  
-[14C](4)     1.542e-015
-   H[14C]O3-      1.245e-015  1.139e-015   -14.905   -14.943    -0.039     (0)  
-   [14C]O2        2.591e-016  2.596e-016   -15.586   -15.586     0.001     (0)  
-   CaH[14C]O3+    2.630e-017  2.412e-017   -16.580   -16.618    -0.037     (0)  
-   H[14C][18O]O2-  2.485e-018  2.273e-018   -17.605   -17.643    -0.039     (0)  
-   H[14C]O[18O]O-  2.485e-018  2.273e-018   -17.605   -17.643    -0.039     (0)  
-   H[14C]O2[18O]-  2.485e-018  2.273e-018   -17.605   -17.643    -0.039     (0)  
-   Ca[14C]O3      1.442e-018  1.444e-018   -17.841   -17.840     0.001     (0)  
-   [14C]O[18O]    1.078e-018  1.079e-018   -17.968   -17.967     0.001     (0)  
-   [14C]O3-2      7.396e-019  5.181e-019   -18.131   -18.286    -0.155     (0)  
-   CaH[14C]O2[18O]+  5.247e-020  4.813e-020   -19.280   -19.318    -0.037     (0)  
-   CaH[14C][18O]O2+  5.247e-020  4.813e-020   -19.280   -19.318    -0.037     (0)  
-   CaH[14C]O[18O]O+  5.247e-020  4.813e-020   -19.280   -19.318    -0.037     (0)  
-   Ca[14C]O2[18O]  8.629e-021  8.644e-021   -20.064   -20.063     0.001     (0)  
-   H[14C][18O]2O-  4.958e-021  4.536e-021   -20.305   -20.343    -0.039     (0)  
-   H[14C][18O]O[18O]-  4.958e-021  4.536e-021   -20.305   -20.343    -0.039     (0)  
-   H[14C]O[18O]2-  4.958e-021  4.536e-021   -20.305   -20.343    -0.039     (0)  
-   [14C]O2[18O]-2  4.427e-021  3.101e-021   -20.354   -20.508    -0.155     (0)  
-[18O](-2)    1.109e-001
-   H2[18O]        1.108e-001  1.991e-003    -0.955    -2.701    -1.746     (0)  
-   HCO2[18O]-     9.385e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   HC[18O]O2-     9.385e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-     9.385e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   CO[18O]        4.141e-006  4.148e-006    -5.383    -5.382     0.001     (0)  
-   CaHCO2[18O]+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-[18O](0)     4.421e-016
-   O[18O]         4.412e-016  4.419e-016   -15.355   -15.355     0.001     (0)  
-   [18O]2         4.401e-019  4.409e-019   -18.356   -18.356     0.001     (0)  
-
-------------------------------Saturation indices-------------------------------
-
-	Phase               SI   log IAP   log K(298 K,   1 atm)
-
-	[13C][18O]2(g)   -8.86    -10.36   -1.50  [13C][18O]2
-	[13C]H4(g)     -123.96   -126.82   -2.86  [13C]H4
-	[13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
-	[13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
-	[14C][18O]2(g)  -19.48    -20.99   -1.50  [14C][18O]2
-	[14C]H4(g)     -134.59   -137.45   -2.86  [14C]H4
-	[14C]O2(g)      -14.12    -15.59   -1.47  [14C]O2
-	[14C]O[18O](g)  -16.50    -18.29   -1.79  [14C]O[18O]
-	[18O]2(g)       -16.07    -18.36   -2.29  [18O]2
-	C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
-	Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
-	Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
-	Ca[13C]O3(s)     -1.96      6.24    8.20  Ca[13C]O3
-	Ca[13C]O[18O]2(s)  -6.86      0.84    7.69  Ca[13C]O[18O]2
-	Ca[14C][18O]3(s) -20.65    -12.49    8.15  Ca[14C][18O]3
-	Ca[14C]O2[18O](s) -14.79     -7.09    7.70  Ca[14C]O2[18O]
-	Ca[14C]O3(s)    -12.58     -4.39    8.19  Ca[14C]O3
-	Ca[14C]O[18O]2(s) -17.48     -9.79    7.69  Ca[14C]O[18O]2
-	CaC[18O]3(s)     -8.07      0.09    8.16  CaC[18O]3
-	CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
-	CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
-	Calcite          -0.01     -8.49   -8.48  CaCO3
-	CH4(g)         -122.00   -124.86   -2.86  CH4
-	CO2(g)           -1.53     -3.00   -1.47  CO2
-	CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-	H2(g)           -36.56    -39.71   -3.15  H2
-	H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
-	H2O(g)           -1.51     -0.00    1.51  H2O
-	O2(g)           -10.06    -12.96   -2.89  O2
-	O[18O](g)       -12.76    -15.66   -2.89  O[18O]
-
-
-Reaction step 25.
-
-Using solution 1.	
-Using solid solution assemblage 1.	With [14C]
-Using reaction 1.	
-
-Reaction 1.	
-
-	 5.000e-004 moles of the following reaction have been added:
-
-	                 Relative
-	Reactant            moles
-
-	CaCO2[18O](s)        0.00608
-	CaCO[18O]2(s)        0.00001
-	CaC[18O]3(s)         0.00000
-	Ca[13C]O2[18O](s)      0.00007
-	Ca[13C]O3(s)         0.01101
-	Ca[13C]O[18O]2(s)      0.00000
-	Ca[13C][18O]3(s)      0.00000
-	Calcite              0.98283
-
-	                 Relative
-	Element             moles
-	C                    0.98893
-	Ca                   1.00000
-	O                    2.99384
-	[13C]                0.01108
-	[18O]                0.00618
-
-----------------------------------User print-----------------------------------
-
-Calcite added:            25  1.2500e-002  5.0000e-004 
-
---------------------------------Solid solutions--------------------------------
-
-
-Solid solution                Component        Moles  Delta moles   Mole fract
-
-Calcite                                    1.01e-002
-                                Calcite    9.88e-003    4.91e-004    9.83e-001
-                          CaCO2[18O](s)    6.09e-005    3.03e-006    6.05e-003
-                          CaCO[18O]2(s)    1.25e-007    6.21e-009    1.24e-005
-                           CaC[18O]3(s)    8.55e-011    4.25e-012    8.50e-009
-                           Ca[13C]O3(s)    1.10e-004    5.50e-006    1.10e-002
-                      Ca[13C]O2[18O](s)    6.79e-007    3.38e-008    6.75e-005
-                      Ca[13C]O[18O]2(s)    1.39e-009    6.95e-011    1.39e-007
-                       Ca[13C][18O]3(s)    9.53e-013    4.75e-014    9.48e-011
-                           Ca[14C]O3(s)    2.54e-015    4.80e-017    2.53e-013
-                      Ca[14C]O2[18O](s)    1.57e-017    2.96e-019    1.56e-015
-                      Ca[14C]O[18O]2(s)    3.22e-020    6.07e-022    3.20e-018
-                       Ca[14C][18O]3(s)    2.20e-023    4.15e-025    2.19e-021
-
---------------------------------Isotope Ratios---------------------------------
-
-            Isotope Ratio	       Ratio	    Input Units
-
-     R(18O)              	1.99519e-003	        -4.9927  permil    
-     R(13C)              	1.11137e-002	        -5.9489  permil    
-     R(14C)              	2.55692e-013	         21.745  pmc       
-     R(18O) H2O(l)       	1.99519e-003	        -4.9943  permil    
-     R(18O) OH-          	1.92122e-003	        -41.881  permil    
-     R(18O) H3O+         	2.04132e-003	         18.014  permil    
-     R(18O) O2(aq)       	1.99519e-003	        -4.9943  permil    
-     R(13C) CO2(aq)      	1.10342e-002	        -13.063  permil    
-     R(14C) CO2(aq)      	2.52043e-013	         21.434  pmc       
-     R(18O) CO2(aq)      	2.07915e-003	          36.88  permil    
-     R(18O) HCO3-        	1.99519e-003	        -4.9943  permil    
-     R(13C) HCO3-        	1.11301e-002	        -4.4767  permil    
-     R(14C) HCO3-        	2.56448e-013	         21.809  pmc       
-     R(18O) CO3-2        	1.99519e-003	        -4.9943  permil    
-     R(13C) CO3-2        	1.11142e-002	        -5.9054  permil    
-     R(14C) CO3-2        	2.55712e-013	         21.746  pmc       
-     R(18O) Calcite      	2.05263e-003	         23.652  permil    
-     R(13C) Calcite      	1.11522e-002	        -2.5049  permil    
-     R(14C) Calcite      	2.57465e-013	         21.895  pmc       
-
---------------------------------Isotope Alphas---------------------------------
-
-                                                              1000ln(Alpha)
-                                                         ----------------------
-     Isotope Ratio                   Solution alpha      Solution        25.0 C
-
-Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
-Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
-Alpha 18O O2(aq)/H2O(l)                           1  -2.2539e-009             0
-Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1  -7.6605e-012             0
-Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
-Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1  -1.6398e-009             0
-Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
-Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
-Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
-Alpha 13C Calcite/CO2(aq)                    1.0107        10.641        10.641
-Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	C                5.840e-003  5.823e-003
-	Ca               2.451e-003  2.444e-003
-	[13C]            6.490e-005  6.472e-005
-	[14C]            1.493e-015  1.489e-015
-	[18O]            1.109e-001  1.106e-001
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   6.989      Charge balance
-                                       pe  =  11.301      Adjusted to redox equilibrium
-                        Activity of water  =   0.998
-                           Ionic strength  =  7.138e-003
-                       Mass of water (kg)  =  9.971e-001
-                 Total alkalinity (eq/kg)  =  4.902e-003
-                       Total CO2 (mol/kg)  =  5.840e-003
-                      Temperature (deg C)  =  25.00
-                  Electrical balance (eq)  = -4.858e-015
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =   9
-                                  Total H  = 1.110126e+002
-                                  Total O  = 5.540996e+001
-
-----------------------------Distribution of species----------------------------
-
-                                               Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
-
-   H3O+           1.111e-007  1.027e-007    -6.954    -6.989    -0.034     (0)  
-   OH-            1.063e-007  9.713e-008    -6.973    -7.013    -0.039     (0)  
-   H2O            5.556e+001  9.980e-001     1.745    -0.001     0.000     18.07
-C(-4)        0.000e+000
-   CH4            0.000e+000  0.000e+000  -124.919  -124.918     0.001     (0)  
-C(4)         5.840e-003
-   HCO3-          4.704e-003  4.303e-003    -2.328    -2.366    -0.039     (0)  
-   CO2            9.958e-004  9.975e-004    -3.002    -3.001     0.001     (0)  
-   CaHCO3+        9.933e-005  9.111e-005    -4.003    -4.040    -0.037     (0)  
-   HCO2[18O]-     9.385e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   HC[18O]O2-     9.385e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-     9.385e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   CaCO3          5.461e-006  5.470e-006    -5.263    -5.262     0.001     (0)  
-   CO[18O]        4.141e-006  4.148e-006    -5.383    -5.382     0.001     (0)  
-   CO3-2          2.801e-006  1.962e-006    -5.553    -5.707    -0.155     (0)  
-   CaHCO2[18O]+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaCO2[18O]     3.269e-008  3.274e-008    -7.486    -7.485     0.001     (0)  
-   HC[18O]O[18O]-  1.872e-008  1.713e-008    -7.728    -7.766    -0.039     (0)  
-   HCO[18O]2-     1.872e-008  1.713e-008    -7.728    -7.766    -0.039     (0)  
-   HC[18O]2O-     1.872e-008  1.713e-008    -7.728    -7.766    -0.039     (0)  
-   CO2[18O]-2     1.677e-008  1.175e-008    -7.776    -7.930    -0.155     (0)  
-Ca           2.451e-003
-   Ca+2           2.345e-003  1.659e-003    -2.630    -2.780    -0.150     (0)  
-   CaHCO3+        9.933e-005  9.111e-005    -4.003    -4.040    -0.037     (0)  
-   CaCO3          5.461e-006  5.470e-006    -5.263    -5.262     0.001     (0)  
-   CaH[13C]O3+    1.106e-006  1.014e-006    -5.956    -5.994    -0.037     (0)  
-   CaHCO2[18O]+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   Ca[13C]O3      6.069e-008  6.079e-008    -7.217    -7.216     0.001     (0)  
-   CaCO2[18O]     3.269e-008  3.274e-008    -7.486    -7.485     0.001     (0)  
-H(0)         3.741e-040
-   H2             1.871e-040  1.874e-040   -39.728   -39.727     0.001     (0)  
-O(0)         2.371e-013
-   O2             1.181e-013  1.183e-013   -12.928   -12.927     0.001     (0)  
-   O[18O]         4.712e-016  4.719e-016   -15.327   -15.326     0.001     (0)  
-[13C](-4)    0.000e+000
-   [13C]H4        0.000e+000  0.000e+000  -126.876  -126.876     0.001     (0)  
-[13C](4)     6.490e-005
-   H[13C]O3-      5.235e-005  4.790e-005    -4.281    -4.320    -0.039     (0)  
-   [13C]O2        1.099e-005  1.101e-005    -4.959    -4.958     0.001     (0)  
-   CaH[13C]O3+    1.106e-006  1.014e-006    -5.956    -5.994    -0.037     (0)  
-   H[13C]O2[18O]-  1.045e-007  9.556e-008    -6.981    -7.020    -0.039     (0)  
-   H[13C][18O]O2-  1.045e-007  9.556e-008    -6.981    -7.020    -0.039     (0)  
-   H[13C]O[18O]O-  1.045e-007  9.556e-008    -6.981    -7.020    -0.039     (0)  
-   Ca[13C]O3      6.069e-008  6.079e-008    -7.217    -7.216     0.001     (0)  
-   [13C]O[18O]    4.569e-008  4.577e-008    -7.340    -7.339     0.001     (0)  
-   [13C]O3-2      3.113e-008  2.181e-008    -7.507    -7.661    -0.155     (0)  
-   CaH[13C]O[18O]O+  2.206e-009  2.023e-009    -8.656    -8.694    -0.037     (0)  
-   CaH[13C][18O]O2+  2.206e-009  2.023e-009    -8.656    -8.694    -0.037     (0)  
-   CaH[13C]O2[18O]+  2.206e-009  2.023e-009    -8.656    -8.694    -0.037     (0)  
-   Ca[13C]O2[18O]  3.633e-010  3.639e-010    -9.440    -9.439     0.001     (0)  
-   H[13C][18O]O[18O]-  2.084e-010  1.907e-010    -9.681    -9.720    -0.039     (0)  
-   H[13C][18O]2O-  2.084e-010  1.907e-010    -9.681    -9.720    -0.039     (0)  
-   H[13C]O[18O]2-  2.084e-010  1.907e-010    -9.681    -9.720    -0.039     (0)  
-   [13C]O2[18O]-2  1.864e-010  1.305e-010    -9.730    -9.884    -0.155     (0)  
-[14C](-4)    0.000e+000
-   [14C]H4        0.000e+000  0.000e+000  -137.518  -137.517     0.001     (0)  
-[14C](4)     1.493e-015
-   H[14C]O3-      1.206e-015  1.104e-015   -14.919   -14.957    -0.039     (0)  
-   [14C]O2        2.510e-016  2.514e-016   -15.600   -15.600     0.001     (0)  
-   CaH[14C]O3+    2.547e-017  2.337e-017   -16.594   -16.631    -0.037     (0)  
-   H[14C][18O]O2-  2.407e-018  2.202e-018   -17.619   -17.657    -0.039     (0)  
-   H[14C]O[18O]O-  2.407e-018  2.202e-018   -17.619   -17.657    -0.039     (0)  
-   H[14C]O2[18O]-  2.407e-018  2.202e-018   -17.619   -17.657    -0.039     (0)  
-   Ca[14C]O3      1.396e-018  1.399e-018   -17.855   -17.854     0.001     (0)  
-   [14C]O[18O]    1.044e-018  1.045e-018   -17.981   -17.981     0.001     (0)  
-   [14C]O3-2      7.163e-019  5.018e-019   -18.145   -18.299    -0.155     (0)  
-   CaH[14C]O2[18O]+  5.082e-020  4.662e-020   -19.294   -19.331    -0.037     (0)  
-   CaH[14C][18O]O2+  5.082e-020  4.662e-020   -19.294   -19.331    -0.037     (0)  
-   CaH[14C]O[18O]O+  5.082e-020  4.662e-020   -19.294   -19.331    -0.037     (0)  
-   Ca[14C]O2[18O]  8.358e-021  8.372e-021   -20.078   -20.077     0.001     (0)  
-   H[14C][18O]O[18O]-  4.802e-021  4.393e-021   -20.319   -20.357    -0.039     (0)  
-   H[14C]O[18O]2-  4.802e-021  4.393e-021   -20.319   -20.357    -0.039     (0)  
-   H[14C][18O]2O-  4.802e-021  4.393e-021   -20.319   -20.357    -0.039     (0)  
-   [14C]O2[18O]-2  4.288e-021  3.004e-021   -20.368   -20.522    -0.155     (0)  
-[18O](-2)    1.109e-001
-   H2[18O]        1.108e-001  1.991e-003    -0.955    -2.701    -1.746     (0)  
-   HCO2[18O]-     9.385e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   HC[18O]O2-     9.385e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-     9.385e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   CO[18O]        4.141e-006  4.148e-006    -5.383    -5.382     0.001     (0)  
-   CaHCO2[18O]+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-[18O](0)     4.721e-016
-   O[18O]         4.712e-016  4.719e-016   -15.327   -15.326     0.001     (0)  
-   [18O]2         4.700e-019  4.708e-019   -18.328   -18.327     0.001     (0)  
-
-------------------------------Saturation indices-------------------------------
-
-	Phase               SI   log IAP   log K(298 K,   1 atm)
-
-	[13C][18O]2(g)   -8.86    -10.36   -1.50  [13C][18O]2
-	[13C]H4(g)     -124.02   -126.88   -2.86  [13C]H4
-	[13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
-	[13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
-	[14C][18O]2(g)  -19.50    -21.00   -1.50  [14C][18O]2
-	[14C]H4(g)     -134.66   -137.52   -2.86  [14C]H4
-	[14C]O2(g)      -14.13    -15.60   -1.47  [14C]O2
-	[14C]O[18O](g)  -16.51    -18.30   -1.79  [14C]O[18O]
-	[18O]2(g)       -16.04    -18.33   -2.29  [18O]2
-	C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
-	Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
-	Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
-	Ca[13C]O3(s)     -1.96      6.24    8.20  Ca[13C]O3
-	Ca[13C]O[18O]2(s)  -6.86      0.84    7.69  Ca[13C]O[18O]2
-	Ca[14C][18O]3(s) -20.66    -12.51    8.15  Ca[14C][18O]3
-	Ca[14C]O2[18O](s) -14.81     -7.11    7.70  Ca[14C]O2[18O]
-	Ca[14C]O3(s)    -12.60     -4.41    8.19  Ca[14C]O3
-	Ca[14C]O[18O]2(s) -17.50     -9.81    7.69  Ca[14C]O[18O]2
-	CaC[18O]3(s)     -8.07      0.09    8.16  CaC[18O]3
-	CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
-	CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
-	Calcite          -0.01     -8.49   -8.48  CaCO3
-	CH4(g)         -122.06   -124.92   -2.86  CH4
-	CO2(g)           -1.53     -3.00   -1.47  CO2
-	CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-	H2(g)           -36.58    -39.73   -3.15  H2
-	H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
-	H2O(g)           -1.51     -0.00    1.51  H2O
-	O2(g)           -10.03    -12.93   -2.89  O2
-	O[18O](g)       -12.73    -15.63   -2.89  O[18O]
-
-
-Reaction step 26.
-
-Using solution 1.	
-Using solid solution assemblage 1.	With [14C]
-Using reaction 1.	
-
-Reaction 1.	
-
-	 5.000e-004 moles of the following reaction have been added:
-
-	                 Relative
-	Reactant            moles
-
-	CaCO2[18O](s)        0.00608
-	CaCO[18O]2(s)        0.00001
-	CaC[18O]3(s)         0.00000
-	Ca[13C]O2[18O](s)      0.00007
-	Ca[13C]O3(s)         0.01101
-	Ca[13C]O[18O]2(s)      0.00000
-	Ca[13C][18O]3(s)      0.00000
-	Calcite              0.98283
-
-	                 Relative
-	Element             moles
-	C                    0.98893
-	Ca                   1.00000
-	O                    2.99384
-	[13C]                0.01108
-	[18O]                0.00618
-
-----------------------------------User print-----------------------------------
-
-Calcite added:            26  1.3000e-002  5.0000e-004 
-
---------------------------------Solid solutions--------------------------------
-
-
-Solid solution                Component        Moles  Delta moles   Mole fract
-
-Calcite                                    1.06e-002
-                                Calcite    1.04e-002    4.91e-004    9.83e-001
-                          CaCO2[18O](s)    6.39e-005    3.03e-006    6.05e-003
-                          CaCO[18O]2(s)    1.31e-007    6.21e-009    1.24e-005
-                           CaC[18O]3(s)    8.97e-011    4.25e-012    8.50e-009
-                           Ca[13C]O3(s)    1.16e-004    5.50e-006    1.10e-002
-                      Ca[13C]O2[18O](s)    7.13e-007    3.38e-008    6.75e-005
-                      Ca[13C]O[18O]2(s)    1.46e-009    6.95e-011    1.39e-007
-                       Ca[13C][18O]3(s)    1.00e-012    4.75e-014    9.48e-011
-                           Ca[14C]O3(s)    2.59e-015    4.51e-017    2.45e-013
-                      Ca[14C]O2[18O](s)    1.59e-017    2.78e-019    1.51e-015
-                      Ca[14C]O[18O]2(s)    3.27e-020    5.70e-022    3.10e-018
-                       Ca[14C][18O]3(s)    2.24e-023    3.90e-025    2.12e-021
-
---------------------------------Isotope Ratios---------------------------------
-
-            Isotope Ratio	       Ratio	    Input Units
-
-     R(18O)              	1.99519e-003	        -4.9926  permil    
-     R(13C)              	1.11152e-002	        -5.8101  permil    
-     R(14C)              	2.47899e-013	         21.082  pmc       
-     R(18O) H2O(l)       	1.99519e-003	        -4.9941  permil    
-     R(18O) OH-          	1.92122e-003	        -41.881  permil    
-     R(18O) H3O+         	2.04132e-003	         18.014  permil    
-     R(18O) O2(aq)       	1.99519e-003	        -4.9941  permil    
-     R(13C) CO2(aq)      	1.10357e-002	        -12.925  permil    
-     R(14C) CO2(aq)      	2.44361e-013	         20.781  pmc       
-     R(18O) CO2(aq)      	2.07915e-003	          36.88  permil    
-     R(18O) HCO3-        	1.99519e-003	        -4.9941  permil    
-     R(13C) HCO3-        	1.11317e-002	        -4.3377  permil    
-     R(14C) HCO3-        	2.48631e-013	         21.144  pmc       
-     R(18O) CO3-2        	1.99519e-003	        -4.9941  permil    
-     R(13C) CO3-2        	1.11157e-002	        -5.7665  permil    
-     R(14C) CO3-2        	2.47918e-013	         21.083  pmc       
-     R(18O) Calcite      	2.05263e-003	         23.652  permil    
-     R(13C) Calcite      	1.11538e-002	        -2.3656  permil    
-     R(14C) Calcite      	2.49617e-013	         21.228  pmc       
-
---------------------------------Isotope Alphas---------------------------------
-
-                                                              1000ln(Alpha)
-                                                         ----------------------
-     Isotope Ratio                   Solution alpha      Solution        25.0 C
-
-Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
-Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
-Alpha 18O O2(aq)/H2O(l)                           1  -2.2498e-009             0
-Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1  -3.6637e-012             0
-Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
-Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1  -1.6596e-009             0
-Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
-Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
-Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
-Alpha 13C Calcite/CO2(aq)                    1.0107        10.641        10.641
-Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	C                5.840e-003  5.823e-003
-	Ca               2.451e-003  2.444e-003
-	[13C]            6.491e-005  6.472e-005
-	[14C]            1.448e-015  1.444e-015
-	[18O]            1.109e-001  1.106e-001
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   6.989      Charge balance
-                                       pe  =  11.294      Adjusted to redox equilibrium
-                        Activity of water  =   0.998
-                           Ionic strength  =  7.138e-003
-                       Mass of water (kg)  =  9.971e-001
-                 Total alkalinity (eq/kg)  =  4.902e-003
-                       Total CO2 (mol/kg)  =  5.840e-003
-                      Temperature (deg C)  =  25.00
-                  Electrical balance (eq)  = -4.867e-015
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =   9
-                                  Total H  = 1.110126e+002
-                                  Total O  = 5.540996e+001
-
-----------------------------Distribution of species----------------------------
-
-                                               Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
-
-   H3O+           1.111e-007  1.027e-007    -6.954    -6.989    -0.034     (0)  
-   OH-            1.063e-007  9.713e-008    -6.973    -7.013    -0.039     (0)  
-   H2O            5.556e+001  9.980e-001     1.745    -0.001     0.000     18.07
-C(-4)        0.000e+000
-   CH4            0.000e+000  0.000e+000  -124.866  -124.865     0.001     (0)  
-C(4)         5.840e-003
-   HCO3-          4.704e-003  4.303e-003    -2.328    -2.366    -0.039     (0)  
-   CO2            9.958e-004  9.975e-004    -3.002    -3.001     0.001     (0)  
-   CaHCO3+        9.933e-005  9.111e-005    -4.003    -4.040    -0.037     (0)  
-   HC[18O]O2-     9.385e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-     9.385e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   HCO2[18O]-     9.385e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   CaCO3          5.461e-006  5.470e-006    -5.263    -5.262     0.001     (0)  
-   CO[18O]        4.141e-006  4.148e-006    -5.383    -5.382     0.001     (0)  
-   CO3-2          2.801e-006  1.962e-006    -5.553    -5.707    -0.155     (0)  
-   CaHCO2[18O]+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaCO2[18O]     3.269e-008  3.274e-008    -7.486    -7.485     0.001     (0)  
-   HC[18O]O[18O]-  1.872e-008  1.713e-008    -7.728    -7.766    -0.039     (0)  
-   HCO[18O]2-     1.872e-008  1.713e-008    -7.728    -7.766    -0.039     (0)  
-   HC[18O]2O-     1.872e-008  1.713e-008    -7.728    -7.766    -0.039     (0)  
-   CO2[18O]-2     1.677e-008  1.175e-008    -7.776    -7.930    -0.155     (0)  
-Ca           2.451e-003
-   Ca+2           2.345e-003  1.659e-003    -2.630    -2.780    -0.150     (0)  
-   CaHCO3+        9.933e-005  9.111e-005    -4.003    -4.040    -0.037     (0)  
-   CaCO3          5.461e-006  5.470e-006    -5.263    -5.262     0.001     (0)  
-   CaH[13C]O3+    1.106e-006  1.014e-006    -5.956    -5.994    -0.037     (0)  
-   CaHCO2[18O]+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   Ca[13C]O3      6.070e-008  6.080e-008    -7.217    -7.216     0.001     (0)  
-   CaCO2[18O]     3.269e-008  3.274e-008    -7.486    -7.485     0.001     (0)  
-H(0)         3.857e-040
-   H2             1.929e-040  1.932e-040   -39.715   -39.714     0.001     (0)  
-O(0)         2.231e-013
-   O2             1.111e-013  1.113e-013   -12.954   -12.954     0.001     (0)  
-   O[18O]         4.433e-016  4.440e-016   -15.353   -15.353     0.001     (0)  
-[13C](-4)    0.000e+000
-   [13C]H4        0.000e+000  0.000e+000  -126.823  -126.823     0.001     (0)  
-[13C](4)     6.491e-005
-   H[13C]O3-      5.236e-005  4.790e-005    -4.281    -4.320    -0.039     (0)  
-   [13C]O2        1.099e-005  1.101e-005    -4.959    -4.958     0.001     (0)  
-   CaH[13C]O3+    1.106e-006  1.014e-006    -5.956    -5.994    -0.037     (0)  
-   H[13C][18O]O2-  1.045e-007  9.557e-008    -6.981    -7.020    -0.039     (0)  
-   H[13C]O[18O]O-  1.045e-007  9.557e-008    -6.981    -7.020    -0.039     (0)  
-   H[13C]O2[18O]-  1.045e-007  9.557e-008    -6.981    -7.020    -0.039     (0)  
-   Ca[13C]O3      6.070e-008  6.080e-008    -7.217    -7.216     0.001     (0)  
-   [13C]O[18O]    4.570e-008  4.577e-008    -7.340    -7.339     0.001     (0)  
-   [13C]O3-2      3.114e-008  2.181e-008    -7.507    -7.661    -0.155     (0)  
-   CaH[13C][18O]O2+  2.206e-009  2.024e-009    -8.656    -8.694    -0.037     (0)  
-   CaH[13C]O2[18O]+  2.206e-009  2.024e-009    -8.656    -8.694    -0.037     (0)  
-   CaH[13C]O[18O]O+  2.206e-009  2.024e-009    -8.656    -8.694    -0.037     (0)  
-   Ca[13C]O2[18O]  3.633e-010  3.639e-010    -9.440    -9.439     0.001     (0)  
-   H[13C][18O]O[18O]-  2.084e-010  1.907e-010    -9.681    -9.720    -0.039     (0)  
-   H[13C][18O]2O-  2.084e-010  1.907e-010    -9.681    -9.720    -0.039     (0)  
-   H[13C]O[18O]2-  2.084e-010  1.907e-010    -9.681    -9.720    -0.039     (0)  
-   [13C]O2[18O]-2  1.864e-010  1.306e-010    -9.730    -9.884    -0.155     (0)  
-[14C](-4)    0.000e+000
-   [14C]H4        0.000e+000  0.000e+000  -137.478  -137.477     0.001     (0)  
-[14C](4)     1.448e-015
-   H[14C]O3-      1.169e-015  1.070e-015   -14.932   -14.971    -0.039     (0)  
-   [14C]O2        2.433e-016  2.437e-016   -15.614   -15.613     0.001     (0)  
-   CaH[14C]O3+    2.470e-017  2.265e-017   -16.607   -16.645    -0.037     (0)  
-   H[14C][18O]O2-  2.333e-018  2.135e-018   -17.632   -17.671    -0.039     (0)  
-   H[14C]O[18O]O-  2.333e-018  2.135e-018   -17.632   -17.671    -0.039     (0)  
-   H[14C]O2[18O]-  2.333e-018  2.135e-018   -17.632   -17.671    -0.039     (0)  
-   Ca[14C]O3      1.354e-018  1.356e-018   -17.868   -17.868     0.001     (0)  
-   [14C]O[18O]    1.012e-018  1.014e-018   -17.995   -17.994     0.001     (0)  
-   [14C]O3-2      6.945e-019  4.865e-019   -18.158   -18.313    -0.155     (0)  
-   CaH[14C]O2[18O]+  4.927e-020  4.520e-020   -19.307   -19.345    -0.037     (0)  
-   CaH[14C][18O]O2+  4.927e-020  4.520e-020   -19.307   -19.345    -0.037     (0)  
-   CaH[14C]O[18O]O+  4.927e-020  4.520e-020   -19.307   -19.345    -0.037     (0)  
-   Ca[14C]O2[18O]  8.103e-021  8.117e-021   -20.091   -20.091     0.001     (0)  
-   H[14C]O[18O]2-  4.655e-021  4.259e-021   -20.332   -20.371    -0.039     (0)  
-   H[14C][18O]2O-  4.655e-021  4.259e-021   -20.332   -20.371    -0.039     (0)  
-   H[14C][18O]O[18O]-  4.655e-021  4.259e-021   -20.332   -20.371    -0.039     (0)  
-   [14C]O2[18O]-2  4.157e-021  2.912e-021   -20.381   -20.536    -0.155     (0)  
-[18O](-2)    1.109e-001
-   H2[18O]        1.108e-001  1.991e-003    -0.955    -2.701    -1.746     (0)  
-   HCO2[18O]-     9.385e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   HC[18O]O2-     9.385e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-     9.385e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   CO[18O]        4.141e-006  4.148e-006    -5.383    -5.382     0.001     (0)  
-   CaHCO2[18O]+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-[18O](0)     4.442e-016
-   O[18O]         4.433e-016  4.440e-016   -15.353   -15.353     0.001     (0)  
-   [18O]2         4.422e-019  4.429e-019   -18.354   -18.354     0.001     (0)  
-
-------------------------------Saturation indices-------------------------------
-
-	Phase               SI   log IAP   log K(298 K,   1 atm)
-
-	[13C][18O]2(g)   -8.86    -10.36   -1.50  [13C][18O]2
-	[13C]H4(g)     -123.96   -126.82   -2.86  [13C]H4
-	[13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
-	[13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
-	[14C][18O]2(g)  -19.51    -21.01   -1.50  [14C][18O]2
-	[14C]H4(g)     -134.62   -137.48   -2.86  [14C]H4
-	[14C]O2(g)      -14.14    -15.61   -1.47  [14C]O2
-	[14C]O[18O](g)  -16.53    -18.31   -1.79  [14C]O[18O]
-	[18O]2(g)       -16.06    -18.35   -2.29  [18O]2
-	C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
-	Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
-	Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
-	Ca[13C]O3(s)     -1.96      6.24    8.20  Ca[13C]O3
-	Ca[13C]O[18O]2(s)  -6.86      0.84    7.69  Ca[13C]O[18O]2
-	Ca[14C][18O]3(s) -20.67    -12.52    8.15  Ca[14C][18O]3
-	Ca[14C]O2[18O](s) -14.82     -7.12    7.70  Ca[14C]O2[18O]
-	Ca[14C]O3(s)    -12.61     -4.42    8.19  Ca[14C]O3
-	Ca[14C]O[18O]2(s) -17.51     -9.82    7.69  Ca[14C]O[18O]2
-	CaC[18O]3(s)     -8.07      0.09    8.16  CaC[18O]3
-	CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
-	CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
-	Calcite          -0.01     -8.49   -8.48  CaCO3
-	CH4(g)         -122.01   -124.87   -2.86  CH4
-	CO2(g)           -1.53     -3.00   -1.47  CO2
-	CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-	H2(g)           -36.56    -39.71   -3.15  H2
-	H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
-	H2O(g)           -1.51     -0.00    1.51  H2O
-	O2(g)           -10.06    -12.95   -2.89  O2
-	O[18O](g)       -12.76    -15.65   -2.89  O[18O]
-
-
-Reaction step 27.
-
-Using solution 1.	
-Using solid solution assemblage 1.	With [14C]
-Using reaction 1.	
-
-Reaction 1.	
-
-	 5.000e-004 moles of the following reaction have been added:
-
-	                 Relative
-	Reactant            moles
-
-	CaCO2[18O](s)        0.00608
-	CaCO[18O]2(s)        0.00001
-	CaC[18O]3(s)         0.00000
-	Ca[13C]O2[18O](s)      0.00007
-	Ca[13C]O3(s)         0.01101
-	Ca[13C]O[18O]2(s)      0.00000
-	Ca[13C][18O]3(s)      0.00000
-	Calcite              0.98283
-
-	                 Relative
-	Element             moles
-	C                    0.98893
-	Ca                   1.00000
-	O                    2.99384
-	[13C]                0.01108
-	[18O]                0.00618
-
-----------------------------------User print-----------------------------------
-
-Calcite added:            27  1.3500e-002  5.0000e-004 
-
---------------------------------Solid solutions--------------------------------
-
-
-Solid solution                Component        Moles  Delta moles   Mole fract
-
-Calcite                                    1.11e-002
-                                Calcite    1.09e-002    4.91e-004    9.83e-001
-                          CaCO2[18O](s)    6.69e-005    3.03e-006    6.05e-003
-                          CaCO[18O]2(s)    1.37e-007    6.21e-009    1.24e-005
-                           CaC[18O]3(s)    9.40e-011    4.25e-012    8.50e-009
-                           Ca[13C]O3(s)    1.21e-004    5.50e-006    1.10e-002
-                      Ca[13C]O2[18O](s)    7.46e-007    3.39e-008    6.75e-005
-                      Ca[13C]O[18O]2(s)    1.53e-009    6.95e-011    1.39e-007
-                       Ca[13C][18O]3(s)    1.05e-012    4.75e-014    9.48e-011
-                           Ca[14C]O3(s)    2.63e-015    4.24e-017    2.38e-013
-                      Ca[14C]O2[18O](s)    1.62e-017    2.61e-019    1.47e-015
-                      Ca[14C]O[18O]2(s)    3.33e-020    5.36e-022    3.01e-018
-                       Ca[14C][18O]3(s)    2.28e-023    3.67e-025    2.06e-021
-
---------------------------------Isotope Ratios---------------------------------
-
-            Isotope Ratio	       Ratio	    Input Units
-
-     R(18O)              	1.99519e-003	        -4.9925  permil    
-     R(13C)              	1.11167e-002	        -5.6794  permil    
-     R(14C)              	2.40566e-013	         20.458  pmc       
-     R(18O) H2O(l)       	1.99519e-003	         -4.994  permil    
-     R(18O) OH-          	1.92122e-003	        -41.881  permil    
-     R(18O) H3O+         	2.04132e-003	         18.014  permil    
-     R(18O) O2(aq)       	1.99519e-003	         -4.994  permil    
-     R(13C) CO2(aq)      	1.10371e-002	        -12.795  permil    
-     R(14C) CO2(aq)      	2.37133e-013	         20.166  pmc       
-     R(18O) CO2(aq)      	2.07915e-003	          36.88  permil    
-     R(18O) HCO3-        	1.99519e-003	         -4.994  permil    
-     R(13C) HCO3-        	1.11332e-002	        -4.2068  permil    
-     R(14C) HCO3-        	2.41277e-013	         20.519  pmc       
-     R(18O) CO3-2        	1.99519e-003	         -4.994  permil    
-     R(13C) CO3-2        	1.11172e-002	        -5.6359  permil    
-     R(14C) CO3-2        	2.40585e-013	          20.46  pmc       
-     R(18O) Calcite      	2.05263e-003	         23.652  permil    
-     R(13C) Calcite      	1.11552e-002	        -2.2345  permil    
-     R(14C) Calcite      	2.42234e-013	           20.6  pmc       
-
---------------------------------Isotope Alphas---------------------------------
-
-                                                              1000ln(Alpha)
-                                                         ----------------------
-     Isotope Ratio                   Solution alpha      Solution        25.0 C
-
-Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
-Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
-Alpha 18O O2(aq)/H2O(l)                           1  -2.2754e-009             0
-Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1   -5.218e-012             0
-Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
-Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1  -1.5735e-009             0
-Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
-Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
-Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
-Alpha 13C Calcite/CO2(aq)                    1.0107        10.641        10.641
-Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	C                5.840e-003  5.823e-003
-	Ca               2.451e-003  2.444e-003
-	[13C]            6.492e-005  6.473e-005
-	[14C]            1.405e-015  1.401e-015
-	[18O]            1.109e-001  1.106e-001
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   6.989      Charge balance
-                                       pe  =  11.290      Adjusted to redox equilibrium
-                        Activity of water  =   0.998
-                           Ionic strength  =  7.138e-003
-                       Mass of water (kg)  =  9.971e-001
-                 Total alkalinity (eq/kg)  =  4.902e-003
-                       Total CO2 (mol/kg)  =  5.840e-003
-                      Temperature (deg C)  =  25.00
-                  Electrical balance (eq)  = -4.880e-015
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =   9
-                                  Total H  = 1.110126e+002
-                                  Total O  = 5.540996e+001
-
-----------------------------Distribution of species----------------------------
-
-                                               Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
-
-   H3O+           1.111e-007  1.027e-007    -6.954    -6.989    -0.034     (0)  
-   OH-            1.063e-007  9.713e-008    -6.973    -7.013    -0.039     (0)  
-   H2O            5.556e+001  9.980e-001     1.745    -0.001     0.000     18.07
-C(-4)        0.000e+000
-   CH4            0.000e+000  0.000e+000  -124.835  -124.834     0.001     (0)  
-C(4)         5.840e-003
-   HCO3-          4.704e-003  4.303e-003    -2.328    -2.366    -0.039     (0)  
-   CO2            9.958e-004  9.975e-004    -3.002    -3.001     0.001     (0)  
-   CaHCO3+        9.933e-005  9.111e-005    -4.003    -4.040    -0.037     (0)  
-   HCO[18O]O-     9.385e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   HCO2[18O]-     9.385e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   HC[18O]O2-     9.385e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   CaCO3          5.461e-006  5.470e-006    -5.263    -5.262     0.001     (0)  
-   CO[18O]        4.141e-006  4.148e-006    -5.383    -5.382     0.001     (0)  
-   CO3-2          2.801e-006  1.962e-006    -5.553    -5.707    -0.155     (0)  
-   CaHCO2[18O]+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaCO2[18O]     3.269e-008  3.274e-008    -7.486    -7.485     0.001     (0)  
-   HC[18O]O[18O]-  1.872e-008  1.713e-008    -7.728    -7.766    -0.039     (0)  
-   HCO[18O]2-     1.872e-008  1.713e-008    -7.728    -7.766    -0.039     (0)  
-   HC[18O]2O-     1.872e-008  1.713e-008    -7.728    -7.766    -0.039     (0)  
-   CO2[18O]-2     1.677e-008  1.175e-008    -7.776    -7.930    -0.155     (0)  
-Ca           2.451e-003
-   Ca+2           2.345e-003  1.659e-003    -2.630    -2.780    -0.150     (0)  
-   CaHCO3+        9.933e-005  9.111e-005    -4.003    -4.040    -0.037     (0)  
-   CaCO3          5.461e-006  5.470e-006    -5.263    -5.262     0.001     (0)  
-   CaH[13C]O3+    1.106e-006  1.014e-006    -5.956    -5.994    -0.037     (0)  
-   CaHCO2[18O]+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   Ca[13C]O3      6.071e-008  6.081e-008    -7.217    -7.216     0.001     (0)  
-   CaCO2[18O]     3.269e-008  3.274e-008    -7.486    -7.485     0.001     (0)  
-H(0)         3.927e-040
-   H2             1.963e-040  1.967e-040   -39.707   -39.706     0.001     (0)  
-O(0)         2.152e-013
-   O2             1.072e-013  1.074e-013   -12.970   -12.969     0.001     (0)  
-   O[18O]         4.277e-016  4.284e-016   -15.369   -15.368     0.001     (0)  
-[13C](-4)    0.000e+000
-   [13C]H4        0.000e+000  0.000e+000  -126.792  -126.791     0.001     (0)  
-[13C](4)     6.492e-005
-   H[13C]O3-      5.237e-005  4.791e-005    -4.281    -4.320    -0.039     (0)  
-   [13C]O2        1.099e-005  1.101e-005    -4.959    -4.958     0.001     (0)  
-   CaH[13C]O3+    1.106e-006  1.014e-006    -5.956    -5.994    -0.037     (0)  
-   H[13C]O[18O]O-  1.045e-007  9.559e-008    -6.981    -7.020    -0.039     (0)  
-   H[13C]O2[18O]-  1.045e-007  9.559e-008    -6.981    -7.020    -0.039     (0)  
-   H[13C][18O]O2-  1.045e-007  9.559e-008    -6.981    -7.020    -0.039     (0)  
-   Ca[13C]O3      6.071e-008  6.081e-008    -7.217    -7.216     0.001     (0)  
-   [13C]O[18O]    4.570e-008  4.578e-008    -7.340    -7.339     0.001     (0)  
-   [13C]O3-2      3.114e-008  2.182e-008    -7.507    -7.661    -0.155     (0)  
-   CaH[13C]O2[18O]+  2.206e-009  2.024e-009    -8.656    -8.694    -0.037     (0)  
-   CaH[13C]O[18O]O+  2.206e-009  2.024e-009    -8.656    -8.694    -0.037     (0)  
-   CaH[13C][18O]O2+  2.206e-009  2.024e-009    -8.656    -8.694    -0.037     (0)  
-   Ca[13C]O2[18O]  3.634e-010  3.640e-010    -9.440    -9.439     0.001     (0)  
-   H[13C][18O]O[18O]-  2.085e-010  1.907e-010    -9.681    -9.720    -0.039     (0)  
-   H[13C][18O]2O-  2.085e-010  1.907e-010    -9.681    -9.720    -0.039     (0)  
-   H[13C]O[18O]2-  2.085e-010  1.907e-010    -9.681    -9.720    -0.039     (0)  
-   [13C]O2[18O]-2  1.864e-010  1.306e-010    -9.730    -9.884    -0.155     (0)  
-[14C](-4)    0.000e+000
-   [14C]H4        0.000e+000  0.000e+000  -137.460  -137.459     0.001     (0)  
-[14C](4)     1.405e-015
-   H[14C]O3-      1.135e-015  1.038e-015   -14.945   -14.984    -0.039     (0)  
-   [14C]O2        2.361e-016  2.365e-016   -15.627   -15.626     0.001     (0)  
-   CaH[14C]O3+    2.396e-017  2.198e-017   -16.620   -16.658    -0.037     (0)  
-   H[14C][18O]O2-  2.264e-018  2.072e-018   -17.645   -17.684    -0.039     (0)  
-   H[14C]O[18O]O-  2.264e-018  2.072e-018   -17.645   -17.684    -0.039     (0)  
-   H[14C]O2[18O]-  2.264e-018  2.072e-018   -17.645   -17.684    -0.039     (0)  
-   Ca[14C]O3      1.314e-018  1.316e-018   -17.881   -17.881     0.001     (0)  
-   [14C]O[18O]    9.820e-019  9.836e-019   -18.008   -18.007     0.001     (0)  
-   [14C]O3-2      6.739e-019  4.721e-019   -18.171   -18.326    -0.155     (0)  
-   CaH[14C]O2[18O]+  4.781e-020  4.386e-020   -19.320   -19.358    -0.037     (0)  
-   CaH[14C][18O]O2+  4.781e-020  4.386e-020   -19.320   -19.358    -0.037     (0)  
-   CaH[14C]O[18O]O+  4.781e-020  4.386e-020   -19.320   -19.358    -0.037     (0)  
-   Ca[14C]O2[18O]  7.864e-021  7.877e-021   -20.104   -20.104     0.001     (0)  
-   H[14C][18O]2O-  4.518e-021  4.133e-021   -20.345   -20.384    -0.039     (0)  
-   H[14C][18O]O[18O]-  4.518e-021  4.133e-021   -20.345   -20.384    -0.039     (0)  
-   H[14C]O[18O]2-  4.518e-021  4.133e-021   -20.345   -20.384    -0.039     (0)  
-   [14C]O2[18O]-2  4.034e-021  2.826e-021   -20.394   -20.549    -0.155     (0)  
-[18O](-2)    1.109e-001
-   H2[18O]        1.108e-001  1.991e-003    -0.955    -2.701    -1.746     (0)  
-   HCO2[18O]-     9.385e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   HC[18O]O2-     9.385e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-     9.385e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   CO[18O]        4.141e-006  4.148e-006    -5.383    -5.382     0.001     (0)  
-   CaHCO2[18O]+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-[18O](0)     4.286e-016
-   O[18O]         4.277e-016  4.284e-016   -15.369   -15.368     0.001     (0)  
-   [18O]2         4.267e-019  4.274e-019   -18.370   -18.369     0.001     (0)  
-
-------------------------------Saturation indices-------------------------------
-
-	Phase               SI   log IAP   log K(298 K,   1 atm)
-
-	[13C][18O]2(g)   -8.86    -10.36   -1.50  [13C][18O]2
-	[13C]H4(g)     -123.93   -126.79   -2.86  [13C]H4
-	[13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
-	[13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
-	[14C][18O]2(g)  -19.52    -21.03   -1.50  [14C][18O]2
-	[14C]H4(g)     -134.60   -137.46   -2.86  [14C]H4
-	[14C]O2(g)      -14.16    -15.63   -1.47  [14C]O2
-	[14C]O[18O](g)  -16.54    -18.33   -1.79  [14C]O[18O]
-	[18O]2(g)       -16.08    -18.37   -2.29  [18O]2
-	C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
-	Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
-	Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
-	Ca[13C]O3(s)     -1.96      6.24    8.20  Ca[13C]O3
-	Ca[13C]O[18O]2(s)  -6.86      0.84    7.69  Ca[13C]O[18O]2
-	Ca[14C][18O]3(s) -20.69    -12.53    8.15  Ca[14C][18O]3
-	Ca[14C]O2[18O](s) -14.83     -7.13    7.70  Ca[14C]O2[18O]
-	Ca[14C]O3(s)    -12.62     -4.43    8.19  Ca[14C]O3
-	Ca[14C]O[18O]2(s) -17.52     -9.83    7.69  Ca[14C]O[18O]2
-	CaC[18O]3(s)     -8.07      0.09    8.16  CaC[18O]3
-	CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
-	CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
-	Calcite          -0.01     -8.49   -8.48  CaCO3
-	CH4(g)         -121.97   -124.83   -2.86  CH4
-	CO2(g)           -1.53     -3.00   -1.47  CO2
-	CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-	H2(g)           -36.56    -39.71   -3.15  H2
-	H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
-	H2O(g)           -1.51     -0.00    1.51  H2O
-	O2(g)           -10.08    -12.97   -2.89  O2
-	O[18O](g)       -12.78    -15.67   -2.89  O[18O]
-
-
-Reaction step 28.
-
-Using solution 1.	
-Using solid solution assemblage 1.	With [14C]
-Using reaction 1.	
-
-Reaction 1.	
-
-	 5.000e-004 moles of the following reaction have been added:
-
-	                 Relative
-	Reactant            moles
-
-	CaCO2[18O](s)        0.00608
-	CaCO[18O]2(s)        0.00001
-	CaC[18O]3(s)         0.00000
-	Ca[13C]O2[18O](s)      0.00007
-	Ca[13C]O3(s)         0.01101
-	Ca[13C]O[18O]2(s)      0.00000
-	Ca[13C][18O]3(s)      0.00000
-	Calcite              0.98283
-
-	                 Relative
-	Element             moles
-	C                    0.98893
-	Ca                   1.00000
-	O                    2.99384
-	[13C]                0.01108
-	[18O]                0.00618
-
-----------------------------------User print-----------------------------------
-
-Calcite added:            28  1.4000e-002  5.0000e-004 
-
---------------------------------Solid solutions--------------------------------
-
-
-Solid solution                Component        Moles  Delta moles   Mole fract
-
-Calcite                                    1.16e-002
-                                Calcite    1.14e-002    4.91e-004    9.83e-001
-                          CaCO2[18O](s)    6.99e-005    3.03e-006    6.05e-003
-                          CaCO[18O]2(s)    1.44e-007    6.21e-009    1.24e-005
-                           CaC[18O]3(s)    9.82e-011    4.25e-012    8.50e-009
-                           Ca[13C]O3(s)    1.27e-004    5.50e-006    1.10e-002
-                      Ca[13C]O2[18O](s)    7.80e-007    3.39e-008    6.75e-005
-                      Ca[13C]O[18O]2(s)    1.60e-009    6.95e-011    1.39e-007
-                       Ca[13C][18O]3(s)    1.10e-012    4.75e-014    9.48e-011
-                           Ca[14C]O3(s)    2.67e-015    4.00e-017    2.31e-013
-                      Ca[14C]O2[18O](s)    1.65e-017    2.46e-019    1.42e-015
-                      Ca[14C]O[18O]2(s)    3.38e-020    5.06e-022    2.92e-018
-                       Ca[14C][18O]3(s)    2.31e-023    3.46e-025    2.00e-021
-
---------------------------------Isotope Ratios---------------------------------
-
-            Isotope Ratio	       Ratio	    Input Units
-
-     R(18O)              	1.99519e-003	        -4.9923  permil    
-     R(13C)              	1.11181e-002	        -5.5563  permil    
-     R(14C)              	2.33655e-013	         19.871  pmc       
-     R(18O) H2O(l)       	1.99519e-003	        -4.9939  permil    
-     R(18O) OH-          	1.92122e-003	        -41.881  permil    
-     R(18O) H3O+         	2.04132e-003	         18.014  permil    
-     R(18O) O2(aq)       	1.99519e-003	        -4.9939  permil    
-     R(13C) CO2(aq)      	1.10385e-002	        -12.673  permil    
-     R(14C) CO2(aq)      	2.30320e-013	         19.587  pmc       
-     R(18O) CO2(aq)      	2.07915e-003	          36.88  permil    
-     R(18O) HCO3-        	1.99519e-003	        -4.9939  permil    
-     R(13C) HCO3-        	1.11345e-002	        -4.0835  permil    
-     R(14C) HCO3-        	2.34345e-013	         19.929  pmc       
-     R(18O) CO3-2        	1.99519e-003	        -4.9939  permil    
-     R(13C) CO3-2        	1.11186e-002	        -5.5127  permil    
-     R(14C) CO3-2        	2.33673e-013	         19.872  pmc       
-     R(18O) Calcite      	2.05263e-003	         23.652  permil    
-     R(13C) Calcite      	1.11566e-002	        -2.1109  permil    
-     R(14C) Calcite      	2.35275e-013	         20.008  pmc       
-
---------------------------------Isotope Alphas---------------------------------
-
-                                                              1000ln(Alpha)
-                                                         ----------------------
-     Isotope Ratio                   Solution alpha      Solution        25.0 C
-
-Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
-Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
-Alpha 18O O2(aq)/H2O(l)                           1   -2.266e-009             0
-Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1  -3.8858e-012             0
-Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
-Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1  -1.5883e-009             0
-Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
-Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
-Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
-Alpha 13C Calcite/CO2(aq)                    1.0107        10.641        10.641
-Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	C                5.840e-003  5.823e-003
-	Ca               2.451e-003  2.444e-003
-	[13C]            6.493e-005  6.474e-005
-	[14C]            1.365e-015  1.361e-015
-	[18O]            1.109e-001  1.106e-001
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   6.989      Charge balance
-                                       pe  =  11.280      Adjusted to redox equilibrium
-                        Activity of water  =   0.998
-                           Ionic strength  =  7.138e-003
-                       Mass of water (kg)  =  9.971e-001
-                 Total alkalinity (eq/kg)  =  4.902e-003
-                       Total CO2 (mol/kg)  =  5.840e-003
-                      Temperature (deg C)  =  25.00
-                  Electrical balance (eq)  = -4.878e-015
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =   9
-                                  Total H  = 1.110126e+002
-                                  Total O  = 5.540996e+001
-
-----------------------------Distribution of species----------------------------
-
-                                               Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
-
-   H3O+           1.111e-007  1.027e-007    -6.954    -6.989    -0.034     (0)  
-   OH-            1.063e-007  9.713e-008    -6.973    -7.013    -0.039     (0)  
-   H2O            5.556e+001  9.980e-001     1.745    -0.001     0.000     18.07
-C(-4)        0.000e+000
-   CH4            0.000e+000  0.000e+000  -124.752  -124.751     0.001     (0)  
-C(4)         5.840e-003
-   HCO3-          4.704e-003  4.303e-003    -2.328    -2.366    -0.039     (0)  
-   CO2            9.958e-004  9.975e-004    -3.002    -3.001     0.001     (0)  
-   CaHCO3+        9.933e-005  9.111e-005    -4.003    -4.040    -0.037     (0)  
-   HCO2[18O]-     9.385e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   HC[18O]O2-     9.385e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-     9.385e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   CaCO3          5.461e-006  5.470e-006    -5.263    -5.262     0.001     (0)  
-   CO[18O]        4.141e-006  4.148e-006    -5.383    -5.382     0.001     (0)  
-   CO3-2          2.801e-006  1.962e-006    -5.553    -5.707    -0.155     (0)  
-   CaHCO2[18O]+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaCO2[18O]     3.269e-008  3.274e-008    -7.486    -7.485     0.001     (0)  
-   HC[18O]O[18O]-  1.872e-008  1.713e-008    -7.728    -7.766    -0.039     (0)  
-   HCO[18O]2-     1.872e-008  1.713e-008    -7.728    -7.766    -0.039     (0)  
-   HC[18O]2O-     1.872e-008  1.713e-008    -7.728    -7.766    -0.039     (0)  
-   CO2[18O]-2     1.677e-008  1.175e-008    -7.776    -7.930    -0.155     (0)  
-Ca           2.451e-003
-   Ca+2           2.345e-003  1.659e-003    -2.630    -2.780    -0.150     (0)  
-   CaHCO3+        9.933e-005  9.111e-005    -4.003    -4.040    -0.037     (0)  
-   CaCO3          5.461e-006  5.470e-006    -5.263    -5.262     0.001     (0)  
-   CaH[13C]O3+    1.106e-006  1.015e-006    -5.956    -5.994    -0.037     (0)  
-   CaHCO2[18O]+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   Ca[13C]O3      6.072e-008  6.082e-008    -7.217    -7.216     0.001     (0)  
-   CaCO2[18O]     3.269e-008  3.274e-008    -7.486    -7.485     0.001     (0)  
-H(0)         4.120e-040
-   H2             2.060e-040  2.063e-040   -39.686   -39.685     0.001     (0)  
-O(0)         1.955e-013
-   O2             9.738e-014  9.754e-014   -13.012   -13.011     0.001     (0)  
-   O[18O]         3.886e-016  3.892e-016   -15.411   -15.410     0.001     (0)  
-[13C](-4)    0.000e+000
-   [13C]H4        0.000e+000  0.000e+000  -126.709  -126.708     0.001     (0)  
-[13C](4)     6.493e-005
-   H[13C]O3-      5.237e-005  4.791e-005    -4.281    -4.320    -0.039     (0)  
-   [13C]O2        1.099e-005  1.101e-005    -4.959    -4.958     0.001     (0)  
-   CaH[13C]O3+    1.106e-006  1.015e-006    -5.956    -5.994    -0.037     (0)  
-   H[13C]O2[18O]-  1.045e-007  9.560e-008    -6.981    -7.020    -0.039     (0)  
-   H[13C][18O]O2-  1.045e-007  9.560e-008    -6.981    -7.020    -0.039     (0)  
-   H[13C]O[18O]O-  1.045e-007  9.560e-008    -6.981    -7.020    -0.039     (0)  
-   Ca[13C]O3      6.072e-008  6.082e-008    -7.217    -7.216     0.001     (0)  
-   [13C]O[18O]    4.571e-008  4.579e-008    -7.340    -7.339     0.001     (0)  
-   [13C]O3-2      3.115e-008  2.182e-008    -7.507    -7.661    -0.155     (0)  
-   CaH[13C]O[18O]O+  2.207e-009  2.024e-009    -8.656    -8.694    -0.037     (0)  
-   CaH[13C][18O]O2+  2.207e-009  2.024e-009    -8.656    -8.694    -0.037     (0)  
-   CaH[13C]O2[18O]+  2.207e-009  2.024e-009    -8.656    -8.694    -0.037     (0)  
-   Ca[13C]O2[18O]  3.634e-010  3.640e-010    -9.440    -9.439     0.001     (0)  
-   H[13C][18O]O[18O]-  2.085e-010  1.907e-010    -9.681    -9.720    -0.039     (0)  
-   H[13C][18O]2O-  2.085e-010  1.907e-010    -9.681    -9.720    -0.039     (0)  
-   H[13C]O[18O]2-  2.085e-010  1.907e-010    -9.681    -9.720    -0.039     (0)  
-   [13C]O2[18O]-2  1.864e-010  1.306e-010    -9.729    -9.884    -0.155     (0)  
-[14C](-4)    0.000e+000
-   [14C]H4        0.000e+000  0.000e+000  -137.389  -137.389     0.001     (0)  
-[14C](4)     1.365e-015
-   H[14C]O3-      1.102e-015  1.008e-015   -14.958   -14.996    -0.039     (0)  
-   [14C]O2        2.294e-016  2.297e-016   -15.639   -15.639     0.001     (0)  
-   CaH[14C]O3+    2.328e-017  2.135e-017   -16.633   -16.671    -0.037     (0)  
-   H[14C][18O]O2-  2.199e-018  2.012e-018   -17.658   -17.696    -0.039     (0)  
-   H[14C]O[18O]O-  2.199e-018  2.012e-018   -17.658   -17.696    -0.039     (0)  
-   H[14C]O2[18O]-  2.199e-018  2.012e-018   -17.658   -17.696    -0.039     (0)  
-   Ca[14C]O3      1.276e-018  1.278e-018   -17.894   -17.893     0.001     (0)  
-   [14C]O[18O]    9.537e-019  9.553e-019   -18.021   -18.020     0.001     (0)  
-   [14C]O3-2      6.546e-019  4.586e-019   -18.184   -18.339    -0.155     (0)  
-   CaH[14C]O2[18O]+  4.644e-020  4.260e-020   -19.333   -19.371    -0.037     (0)  
-   CaH[14C][18O]O2+  4.644e-020  4.260e-020   -19.333   -19.371    -0.037     (0)  
-   CaH[14C]O[18O]O+  4.644e-020  4.260e-020   -19.333   -19.371    -0.037     (0)  
-   Ca[14C]O2[18O]  7.638e-021  7.650e-021   -20.117   -20.116     0.001     (0)  
-   H[14C][18O]O[18O]-  4.388e-021  4.014e-021   -20.358   -20.396    -0.039     (0)  
-   H[14C]O[18O]2-  4.388e-021  4.014e-021   -20.358   -20.396    -0.039     (0)  
-   H[14C][18O]2O-  4.388e-021  4.014e-021   -20.358   -20.396    -0.039     (0)  
-   [14C]O2[18O]-2  3.918e-021  2.745e-021   -20.407   -20.561    -0.155     (0)  
-[18O](-2)    1.109e-001
-   H2[18O]        1.108e-001  1.991e-003    -0.955    -2.701    -1.746     (0)  
-   HCO2[18O]-     9.385e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   HC[18O]O2-     9.385e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-     9.385e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   CO[18O]        4.141e-006  4.148e-006    -5.383    -5.382     0.001     (0)  
-   CaHCO2[18O]+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-[18O](0)     3.893e-016
-   O[18O]         3.886e-016  3.892e-016   -15.411   -15.410     0.001     (0)  
-   [18O]2         3.876e-019  3.883e-019   -18.412   -18.411     0.001     (0)  
-
-------------------------------Saturation indices-------------------------------
-
-	Phase               SI   log IAP   log K(298 K,   1 atm)
-
-	[13C][18O]2(g)   -8.86    -10.36   -1.50  [13C][18O]2
-	[13C]H4(g)     -123.85   -126.71   -2.86  [13C]H4
-	[13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
-	[13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
-	[14C][18O]2(g)  -19.54    -21.04   -1.50  [14C][18O]2
-	[14C]H4(g)     -134.53   -137.39   -2.86  [14C]H4
-	[14C]O2(g)      -14.17    -15.64   -1.47  [14C]O2
-	[14C]O[18O](g)  -16.55    -18.34   -1.79  [14C]O[18O]
-	[18O]2(g)       -16.12    -18.41   -2.29  [18O]2
-	C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
-	Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
-	Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
-	Ca[13C]O3(s)     -1.96      6.24    8.20  Ca[13C]O3
-	Ca[13C]O[18O]2(s)  -6.86      0.84    7.69  Ca[13C]O[18O]2
-	Ca[14C][18O]3(s) -20.70    -12.54    8.15  Ca[14C][18O]3
-	Ca[14C]O2[18O](s) -14.85     -7.14    7.70  Ca[14C]O2[18O]
-	Ca[14C]O3(s)    -12.64     -4.44    8.19  Ca[14C]O3
-	Ca[14C]O[18O]2(s) -17.53     -9.84    7.69  Ca[14C]O[18O]2
-	CaC[18O]3(s)     -8.07      0.09    8.16  CaC[18O]3
-	CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
-	CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
-	Calcite          -0.01     -8.49   -8.48  CaCO3
-	CH4(g)         -121.89   -124.75   -2.86  CH4
-	CO2(g)           -1.53     -3.00   -1.47  CO2
-	CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-	H2(g)           -36.54    -39.69   -3.15  H2
-	H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
-	H2O(g)           -1.51     -0.00    1.51  H2O
-	O2(g)           -10.12    -13.01   -2.89  O2
-	O[18O](g)       -12.82    -15.71   -2.89  O[18O]
-
-
-Reaction step 29.
-
-Using solution 1.	
-Using solid solution assemblage 1.	With [14C]
-Using reaction 1.	
-
-Reaction 1.	
-
-	 5.000e-004 moles of the following reaction have been added:
-
-	                 Relative
-	Reactant            moles
-
-	CaCO2[18O](s)        0.00608
-	CaCO[18O]2(s)        0.00001
-	CaC[18O]3(s)         0.00000
-	Ca[13C]O2[18O](s)      0.00007
-	Ca[13C]O3(s)         0.01101
-	Ca[13C]O[18O]2(s)      0.00000
-	Ca[13C][18O]3(s)      0.00000
-	Calcite              0.98283
-
-	                 Relative
-	Element             moles
-	C                    0.98893
-	Ca                   1.00000
-	O                    2.99384
-	[13C]                0.01108
-	[18O]                0.00618
-
-----------------------------------User print-----------------------------------
-
-Calcite added:            29  1.4500e-002  5.0000e-004 
-
---------------------------------Solid solutions--------------------------------
-
-
-Solid solution                Component        Moles  Delta moles   Mole fract
-
-Calcite                                    1.21e-002
-                                Calcite    1.18e-002    4.91e-004    9.83e-001
-                          CaCO2[18O](s)    7.30e-005    3.03e-006    6.05e-003
-                          CaCO[18O]2(s)    1.50e-007    6.21e-009    1.24e-005
-                           CaC[18O]3(s)    1.02e-010    4.25e-012    8.50e-009
-                           Ca[13C]O3(s)    1.32e-004    5.50e-006    1.10e-002
-                      Ca[13C]O2[18O](s)    8.14e-007    3.39e-008    6.75e-005
-                      Ca[13C]O[18O]2(s)    1.67e-009    6.95e-011    1.39e-007
-                       Ca[13C][18O]3(s)    1.14e-012    4.76e-014    9.48e-011
-                           Ca[14C]O3(s)    2.71e-015    3.78e-017    2.25e-013
-                      Ca[14C]O2[18O](s)    1.67e-017    2.33e-019    1.38e-015
-                      Ca[14C]O[18O]2(s)    3.43e-020    4.77e-022    2.84e-018
-                       Ca[14C][18O]3(s)    2.34e-023    3.27e-025    1.94e-021
-
---------------------------------Isotope Ratios---------------------------------
-
-            Isotope Ratio	       Ratio	    Input Units
-
-     R(18O)              	1.99519e-003	        -4.9922  permil    
-     R(13C)              	1.11194e-002	          -5.44  permil    
-     R(14C)              	2.27130e-013	         19.316  pmc       
-     R(18O) H2O(l)       	1.99519e-003	        -4.9937  permil    
-     R(18O) OH-          	1.92122e-003	        -41.881  permil    
-     R(18O) H3O+         	2.04132e-003	         18.014  permil    
-     R(18O) O2(aq)       	1.99519e-003	        -4.9937  permil    
-     R(13C) CO2(aq)      	1.10398e-002	        -12.558  permil    
-     R(14C) CO2(aq)      	2.23888e-013	          19.04  pmc       
-     R(18O) CO2(aq)      	2.07915e-003	          36.88  permil    
-     R(18O) HCO3-        	1.99519e-003	        -4.9937  permil    
-     R(13C) HCO3-        	1.11358e-002	         -3.967  permil    
-     R(14C) HCO3-        	2.27801e-013	         19.373  pmc       
-     R(18O) CO3-2        	1.99519e-003	        -4.9937  permil    
-     R(13C) CO3-2        	1.11199e-002	        -5.3964  permil    
-     R(14C) CO3-2        	2.27148e-013	         19.317  pmc       
-     R(18O) Calcite      	2.05263e-003	         23.653  permil    
-     R(13C) Calcite      	1.11579e-002	        -1.9942  permil    
-     R(14C) Calcite      	2.28704e-013	          19.45  pmc       
-
---------------------------------Isotope Alphas---------------------------------
-
-                                                              1000ln(Alpha)
-                                                         ----------------------
-     Isotope Ratio                   Solution alpha      Solution        25.0 C
-
-Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
-Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
-Alpha 18O O2(aq)/H2O(l)                           1  -2.2552e-009             0
-Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1  -1.1102e-012             0
-Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
-Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1  -1.7109e-009             0
-Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
-Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
-Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
-Alpha 13C Calcite/CO2(aq)                    1.0107        10.641        10.641
-Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	C                5.840e-003  5.823e-003
-	Ca               2.451e-003  2.444e-003
-	[13C]            6.494e-005  6.475e-005
-	[14C]            1.326e-015  1.323e-015
-	[18O]            1.109e-001  1.106e-001
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   6.989      Charge balance
-                                       pe  =  11.274      Adjusted to redox equilibrium
-                        Activity of water  =   0.998
-                           Ionic strength  =  7.138e-003
-                       Mass of water (kg)  =  9.971e-001
-                 Total alkalinity (eq/kg)  =  4.902e-003
-                       Total CO2 (mol/kg)  =  5.840e-003
-                      Temperature (deg C)  =  25.00
-                  Electrical balance (eq)  = -4.861e-015
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =   8
-                                  Total H  = 1.110126e+002
-                                  Total O  = 5.540996e+001
-
-----------------------------Distribution of species----------------------------
-
-                                               Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
-
-   H3O+           1.111e-007  1.027e-007    -6.954    -6.989    -0.034     (0)  
-   OH-            1.063e-007  9.713e-008    -6.973    -7.013    -0.039     (0)  
-   H2O            5.556e+001  9.980e-001     1.745    -0.001     0.000     18.07
-C(-4)        0.000e+000
-   CH4            0.000e+000  0.000e+000  -124.700  -124.700     0.001     (0)  
-C(4)         5.840e-003
-   HCO3-          4.704e-003  4.303e-003    -2.328    -2.366    -0.039     (0)  
-   CO2            9.958e-004  9.975e-004    -3.002    -3.001     0.001     (0)  
-   CaHCO3+        9.933e-005  9.111e-005    -4.003    -4.040    -0.037     (0)  
-   HC[18O]O2-     9.385e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-     9.385e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   HCO2[18O]-     9.385e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   CaCO3          5.461e-006  5.470e-006    -5.263    -5.262     0.001     (0)  
-   CO[18O]        4.141e-006  4.148e-006    -5.383    -5.382     0.001     (0)  
-   CO3-2          2.801e-006  1.962e-006    -5.553    -5.707    -0.155     (0)  
-   CaHCO2[18O]+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaCO2[18O]     3.269e-008  3.274e-008    -7.486    -7.485     0.001     (0)  
-   HC[18O]O[18O]-  1.872e-008  1.713e-008    -7.728    -7.766    -0.039     (0)  
-   HCO[18O]2-     1.872e-008  1.713e-008    -7.728    -7.766    -0.039     (0)  
-   HC[18O]2O-     1.872e-008  1.713e-008    -7.728    -7.766    -0.039     (0)  
-   CO2[18O]-2     1.677e-008  1.175e-008    -7.776    -7.930    -0.155     (0)  
-Ca           2.451e-003
-   Ca+2           2.345e-003  1.659e-003    -2.630    -2.780    -0.150     (0)  
-   CaHCO3+        9.933e-005  9.111e-005    -4.003    -4.040    -0.037     (0)  
-   CaCO3          5.461e-006  5.470e-006    -5.263    -5.262     0.001     (0)  
-   CaH[13C]O3+    1.106e-006  1.015e-006    -5.956    -5.994    -0.037     (0)  
-   CaHCO2[18O]+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   Ca[13C]O3      6.072e-008  6.082e-008    -7.217    -7.216     0.001     (0)  
-   CaCO2[18O]     3.269e-008  3.274e-008    -7.486    -7.485     0.001     (0)  
-H(0)         4.243e-040
-   H2             2.121e-040  2.125e-040   -39.673   -39.673     0.001     (0)  
-O(0)         1.843e-013
-   O2             9.180e-014  9.195e-014   -13.037   -13.036     0.001     (0)  
-   O[18O]         3.663e-016  3.669e-016   -15.436   -15.435     0.001     (0)  
-[13C](-4)    0.000e+000
-   [13C]H4        0.000e+000  0.000e+000  -126.657  -126.657     0.001     (0)  
-[13C](4)     6.494e-005
-   H[13C]O3-      5.238e-005  4.792e-005    -4.281    -4.319    -0.039     (0)  
-   [13C]O2        1.099e-005  1.101e-005    -4.959    -4.958     0.001     (0)  
-   CaH[13C]O3+    1.106e-006  1.015e-006    -5.956    -5.994    -0.037     (0)  
-   H[13C][18O]O2-  1.045e-007  9.561e-008    -6.981    -7.020    -0.039     (0)  
-   H[13C]O[18O]O-  1.045e-007  9.561e-008    -6.981    -7.020    -0.039     (0)  
-   H[13C]O2[18O]-  1.045e-007  9.561e-008    -6.981    -7.020    -0.039     (0)  
-   Ca[13C]O3      6.072e-008  6.082e-008    -7.217    -7.216     0.001     (0)  
-   [13C]O[18O]    4.572e-008  4.579e-008    -7.340    -7.339     0.001     (0)  
-   [13C]O3-2      3.115e-008  2.182e-008    -7.507    -7.661    -0.155     (0)  
-   CaH[13C][18O]O2+  2.207e-009  2.024e-009    -8.656    -8.694    -0.037     (0)  
-   CaH[13C]O2[18O]+  2.207e-009  2.024e-009    -8.656    -8.694    -0.037     (0)  
-   CaH[13C]O[18O]O+  2.207e-009  2.024e-009    -8.656    -8.694    -0.037     (0)  
-   Ca[13C]O2[18O]  3.635e-010  3.641e-010    -9.440    -9.439     0.001     (0)  
-   H[13C][18O]O[18O]-  2.085e-010  1.908e-010    -9.681    -9.720    -0.039     (0)  
-   H[13C][18O]2O-  2.085e-010  1.908e-010    -9.681    -9.720    -0.039     (0)  
-   H[13C]O[18O]2-  2.085e-010  1.908e-010    -9.681    -9.720    -0.039     (0)  
-   [13C]O2[18O]-2  1.864e-010  1.306e-010    -9.729    -9.884    -0.155     (0)  
-[14C](-4)    0.000e+000
-   [14C]H4        0.000e+000  0.000e+000  -137.350  -137.350     0.001     (0)  
-[14C](4)     1.326e-015
-   H[14C]O3-      1.071e-015  9.803e-016   -14.970   -15.009    -0.039     (0)  
-   [14C]O2        2.230e-016  2.233e-016   -15.652   -15.651     0.001     (0)  
-   CaH[14C]O3+    2.263e-017  2.076e-017   -16.645   -16.683    -0.037     (0)  
-   H[14C][18O]O2-  2.138e-018  1.956e-018   -17.670   -17.709    -0.039     (0)  
-   H[14C]O[18O]O-  2.138e-018  1.956e-018   -17.670   -17.709    -0.039     (0)  
-   H[14C]O2[18O]-  2.138e-018  1.956e-018   -17.670   -17.709    -0.039     (0)  
-   Ca[14C]O3      1.240e-018  1.242e-018   -17.906   -17.906     0.001     (0)  
-   [14C]O[18O]    9.271e-019  9.286e-019   -18.033   -18.032     0.001     (0)  
-   [14C]O3-2      6.363e-019  4.458e-019   -18.196   -18.351    -0.155     (0)  
-   CaH[14C]O2[18O]+  4.514e-020  4.141e-020   -19.345   -19.383    -0.037     (0)  
-   CaH[14C][18O]O2+  4.514e-020  4.141e-020   -19.345   -19.383    -0.037     (0)  
-   CaH[14C]O[18O]O+  4.514e-020  4.141e-020   -19.345   -19.383    -0.037     (0)  
-   Ca[14C]O2[18O]  7.424e-021  7.437e-021   -20.129   -20.129     0.001     (0)  
-   H[14C]O[18O]2-  4.265e-021  3.902e-021   -20.370   -20.409    -0.039     (0)  
-   H[14C][18O]2O-  4.265e-021  3.902e-021   -20.370   -20.409    -0.039     (0)  
-   H[14C][18O]O[18O]-  4.265e-021  3.902e-021   -20.370   -20.409    -0.039     (0)  
-   [14C]O2[18O]-2  3.809e-021  2.668e-021   -20.419   -20.574    -0.155     (0)  
-[18O](-2)    1.109e-001
-   H2[18O]        1.108e-001  1.991e-003    -0.955    -2.701    -1.746     (0)  
-   HCO2[18O]-     9.385e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   HC[18O]O2-     9.385e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-     9.385e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   CO[18O]        4.141e-006  4.148e-006    -5.383    -5.382     0.001     (0)  
-   CaHCO2[18O]+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-[18O](0)     3.670e-016
-   O[18O]         3.663e-016  3.669e-016   -15.436   -15.435     0.001     (0)  
-   [18O]2         3.654e-019  3.660e-019   -18.437   -18.436     0.001     (0)  
-
-------------------------------Saturation indices-------------------------------
-
-	Phase               SI   log IAP   log K(298 K,   1 atm)
-
-	[13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
-	[13C]H4(g)     -123.80   -126.66   -2.86  [13C]H4
-	[13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
-	[13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
-	[14C][18O]2(g)  -19.55    -21.05   -1.50  [14C][18O]2
-	[14C]H4(g)     -134.49   -137.35   -2.86  [14C]H4
-	[14C]O2(g)      -14.18    -15.65   -1.47  [14C]O2
-	[14C]O[18O](g)  -16.56    -18.35   -1.79  [14C]O[18O]
-	[18O]2(g)       -16.15    -18.44   -2.29  [18O]2
-	C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
-	Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
-	Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
-	Ca[13C]O3(s)     -1.96      6.24    8.20  Ca[13C]O3
-	Ca[13C]O[18O]2(s)  -6.86      0.84    7.69  Ca[13C]O[18O]2
-	Ca[14C][18O]3(s) -20.71    -12.56    8.15  Ca[14C][18O]3
-	Ca[14C]O2[18O](s) -14.86     -7.16    7.70  Ca[14C]O2[18O]
-	Ca[14C]O3(s)    -12.65     -4.46    8.19  Ca[14C]O3
-	Ca[14C]O[18O]2(s) -17.55     -9.86    7.69  Ca[14C]O[18O]2
-	CaC[18O]3(s)     -8.07      0.09    8.16  CaC[18O]3
-	CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
-	CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
-	Calcite          -0.01     -8.49   -8.48  CaCO3
-	CH4(g)         -121.84   -124.70   -2.86  CH4
-	CO2(g)           -1.53     -3.00   -1.47  CO2
-	CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-	H2(g)           -36.52    -39.67   -3.15  H2
-	H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
-	H2O(g)           -1.51     -0.00    1.51  H2O
-	O2(g)           -10.14    -13.04   -2.89  O2
-	O[18O](g)       -12.84    -15.74   -2.89  O[18O]
-
-
-Reaction step 30.
-
-Using solution 1.	
-Using solid solution assemblage 1.	With [14C]
-Using reaction 1.	
-
-Reaction 1.	
-
-	 5.000e-004 moles of the following reaction have been added:
-
-	                 Relative
-	Reactant            moles
-
-	CaCO2[18O](s)        0.00608
-	CaCO[18O]2(s)        0.00001
-	CaC[18O]3(s)         0.00000
-	Ca[13C]O2[18O](s)      0.00007
-	Ca[13C]O3(s)         0.01101
-	Ca[13C]O[18O]2(s)      0.00000
-	Ca[13C][18O]3(s)      0.00000
-	Calcite              0.98283
-
-	                 Relative
-	Element             moles
-	C                    0.98893
-	Ca                   1.00000
-	O                    2.99384
-	[13C]                0.01108
-	[18O]                0.00618
-
-----------------------------------User print-----------------------------------
-
-Calcite added:            30  1.5000e-002  5.0000e-004 
-
---------------------------------Solid solutions--------------------------------
-
-
-Solid solution                Component        Moles  Delta moles   Mole fract
-
-Calcite                                    1.26e-002
-                                Calcite    1.23e-002    4.91e-004    9.83e-001
-                          CaCO2[18O](s)    7.60e-005    3.03e-006    6.05e-003
-                          CaCO[18O]2(s)    1.56e-007    6.21e-009    1.24e-005
-                           CaC[18O]3(s)    1.07e-010    4.25e-012    8.50e-009
-                           Ca[13C]O3(s)    1.38e-004    5.50e-006    1.10e-002
-                      Ca[13C]O2[18O](s)    8.48e-007    3.39e-008    6.75e-005
-                      Ca[13C]O[18O]2(s)    1.74e-009    6.95e-011    1.39e-007
-                       Ca[13C][18O]3(s)    1.19e-012    4.76e-014    9.49e-011
-                           Ca[14C]O3(s)    2.75e-015    3.57e-017    2.19e-013
-                      Ca[14C]O2[18O](s)    1.69e-017    2.20e-019    1.35e-015
-                      Ca[14C]O[18O]2(s)    3.47e-020    4.51e-022    2.76e-018
-                       Ca[14C][18O]3(s)    2.37e-023    3.09e-025    1.89e-021
-
---------------------------------Isotope Ratios---------------------------------
-
-            Isotope Ratio	       Ratio	    Input Units
-
-     R(18O)              	1.99519e-003	        -4.9921  permil    
-     R(13C)              	1.11206e-002	        -5.3301  permil    
-     R(14C)              	2.20960e-013	         18.791  pmc       
-     R(18O) H2O(l)       	1.99519e-003	        -4.9936  permil    
-     R(18O) OH-          	1.92122e-003	        -41.881  permil    
-     R(18O) H3O+         	2.04132e-003	         18.014  permil    
-     R(18O) O2(aq)       	1.99519e-003	        -4.9936  permil    
-     R(13C) CO2(aq)      	1.10410e-002	        -12.448  permil    
-     R(14C) CO2(aq)      	2.17806e-013	         18.523  pmc       
-     R(18O) CO2(aq)      	2.07915e-003	          36.88  permil    
-     R(18O) HCO3-        	1.99519e-003	        -4.9936  permil    
-     R(13C) HCO3-        	1.11371e-002	        -3.8569  permil    
-     R(14C) HCO3-        	2.21612e-013	         18.846  pmc       
-     R(18O) CO3-2        	1.99519e-003	        -4.9936  permil    
-     R(13C) CO3-2        	1.11211e-002	        -5.2865  permil    
-     R(14C) CO3-2        	2.20977e-013	         18.792  pmc       
-     R(18O) Calcite      	2.05263e-003	         23.653  permil    
-     R(13C) Calcite      	1.11591e-002	        -1.8839  permil    
-     R(14C) Calcite      	2.22491e-013	         18.921  pmc       
-
---------------------------------Isotope Alphas---------------------------------
-
-                                                              1000ln(Alpha)
-                                                         ----------------------
-     Isotope Ratio                   Solution alpha      Solution        25.0 C
-
-Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
-Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
-Alpha 18O O2(aq)/H2O(l)                           1  -2.2408e-009             0
-Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1  -2.9976e-012             0
-Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
-Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1  -1.5933e-009             0
-Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
-Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
-Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
-Alpha 13C Calcite/CO2(aq)                    1.0107        10.641        10.641
-Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	C                5.840e-003  5.823e-003
-	Ca               2.451e-003  2.444e-003
-	[13C]            6.494e-005  6.476e-005
-	[14C]            1.290e-015  1.287e-015
-	[18O]            1.109e-001  1.106e-001
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   6.989      Charge balance
-                                       pe  =  11.267      Adjusted to redox equilibrium
-                        Activity of water  =   0.998
-                           Ionic strength  =  7.138e-003
-                       Mass of water (kg)  =  9.971e-001
-                 Total alkalinity (eq/kg)  =  4.902e-003
-                       Total CO2 (mol/kg)  =  5.840e-003
-                      Temperature (deg C)  =  25.00
-                  Electrical balance (eq)  = -4.858e-015
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =   9
-                                  Total H  = 1.110126e+002
-                                  Total O  = 5.540996e+001
-
-----------------------------Distribution of species----------------------------
-
-                                               Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
-
-   H3O+           1.111e-007  1.027e-007    -6.954    -6.989    -0.034     (0)  
-   OH-            1.063e-007  9.713e-008    -6.973    -7.013    -0.039     (0)  
-   H2O            5.556e+001  9.980e-001     1.745    -0.001     0.000     18.07
-C(-4)        0.000e+000
-   CH4            0.000e+000  0.000e+000  -124.647  -124.646     0.001     (0)  
-C(4)         5.840e-003
-   HCO3-          4.704e-003  4.303e-003    -2.328    -2.366    -0.039     (0)  
-   CO2            9.958e-004  9.975e-004    -3.002    -3.001     0.001     (0)  
-   CaHCO3+        9.933e-005  9.111e-005    -4.003    -4.040    -0.037     (0)  
-   HCO[18O]O-     9.385e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   HCO2[18O]-     9.385e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   HC[18O]O2-     9.385e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   CaCO3          5.461e-006  5.470e-006    -5.263    -5.262     0.001     (0)  
-   CO[18O]        4.141e-006  4.148e-006    -5.383    -5.382     0.001     (0)  
-   CO3-2          2.801e-006  1.962e-006    -5.553    -5.707    -0.155     (0)  
-   CaHCO2[18O]+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaCO2[18O]     3.269e-008  3.274e-008    -7.486    -7.485     0.001     (0)  
-   HC[18O]O[18O]-  1.872e-008  1.713e-008    -7.728    -7.766    -0.039     (0)  
-   HCO[18O]2-     1.872e-008  1.713e-008    -7.728    -7.766    -0.039     (0)  
-   HC[18O]2O-     1.872e-008  1.713e-008    -7.728    -7.766    -0.039     (0)  
-   CO2[18O]-2     1.677e-008  1.175e-008    -7.776    -7.930    -0.155     (0)  
-Ca           2.451e-003
-   Ca+2           2.345e-003  1.659e-003    -2.630    -2.780    -0.150     (0)  
-   CaHCO3+        9.933e-005  9.111e-005    -4.003    -4.040    -0.037     (0)  
-   CaCO3          5.461e-006  5.470e-006    -5.263    -5.262     0.001     (0)  
-   CaH[13C]O3+    1.106e-006  1.015e-006    -5.956    -5.994    -0.037     (0)  
-   CaHCO2[18O]+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   Ca[13C]O3      6.073e-008  6.083e-008    -7.217    -7.216     0.001     (0)  
-   CaCO2[18O]     3.269e-008  3.274e-008    -7.486    -7.485     0.001     (0)  
-H(0)         4.375e-040
-   H2             2.188e-040  2.191e-040   -39.660   -39.659     0.001     (0)  
-O(0)         1.733e-013
-   O2             8.633e-014  8.647e-014   -13.064   -13.063     0.001     (0)  
-   O[18O]         3.445e-016  3.450e-016   -15.463   -15.462     0.001     (0)  
-[13C](-4)    0.000e+000
-   [13C]H4        0.000e+000  0.000e+000  -126.604  -126.603     0.001     (0)  
-[13C](4)     6.494e-005
-   H[13C]O3-      5.238e-005  4.793e-005    -4.281    -4.319    -0.039     (0)  
-   [13C]O2        1.099e-005  1.101e-005    -4.959    -4.958     0.001     (0)  
-   CaH[13C]O3+    1.106e-006  1.015e-006    -5.956    -5.994    -0.037     (0)  
-   H[13C]O[18O]O-  1.045e-007  9.562e-008    -6.981    -7.019    -0.039     (0)  
-   H[13C]O2[18O]-  1.045e-007  9.562e-008    -6.981    -7.019    -0.039     (0)  
-   H[13C][18O]O2-  1.045e-007  9.562e-008    -6.981    -7.019    -0.039     (0)  
-   Ca[13C]O3      6.073e-008  6.083e-008    -7.217    -7.216     0.001     (0)  
-   [13C]O[18O]    4.572e-008  4.580e-008    -7.340    -7.339     0.001     (0)  
-   [13C]O3-2      3.115e-008  2.182e-008    -7.507    -7.661    -0.155     (0)  
-   CaH[13C]O2[18O]+  2.207e-009  2.025e-009    -8.656    -8.694    -0.037     (0)  
-   CaH[13C]O[18O]O+  2.207e-009  2.025e-009    -8.656    -8.694    -0.037     (0)  
-   CaH[13C][18O]O2+  2.207e-009  2.025e-009    -8.656    -8.694    -0.037     (0)  
-   Ca[13C]O2[18O]  3.635e-010  3.641e-010    -9.439    -9.439     0.001     (0)  
-   H[13C][18O]O[18O]-  2.085e-010  1.908e-010    -9.681    -9.719    -0.039     (0)  
-   H[13C][18O]2O-  2.085e-010  1.908e-010    -9.681    -9.719    -0.039     (0)  
-   H[13C]O[18O]2-  2.085e-010  1.908e-010    -9.681    -9.719    -0.039     (0)  
-   [13C]O2[18O]-2  1.865e-010  1.306e-010    -9.729    -9.884    -0.155     (0)  
-[14C](-4)    0.000e+000
-   [14C]H4        0.000e+000  0.000e+000  -137.309  -137.308     0.001     (0)  
-[14C](4)     1.290e-015
-   H[14C]O3-      1.042e-015  9.536e-016   -14.982   -15.021    -0.039     (0)  
-   [14C]O2        2.169e-016  2.173e-016   -15.664   -15.663     0.001     (0)  
-   CaH[14C]O3+    2.201e-017  2.019e-017   -16.657   -16.695    -0.037     (0)  
-   H[14C][18O]O2-  2.080e-018  1.903e-018   -17.682   -17.721    -0.039     (0)  
-   H[14C]O[18O]O-  2.080e-018  1.903e-018   -17.682   -17.721    -0.039     (0)  
-   H[14C]O2[18O]-  2.080e-018  1.903e-018   -17.682   -17.721    -0.039     (0)  
-   Ca[14C]O3      1.207e-018  1.209e-018   -17.918   -17.918     0.001     (0)  
-   [14C]O[18O]    9.019e-019  9.034e-019   -18.045   -18.044     0.001     (0)  
-   [14C]O3-2      6.190e-019  4.336e-019   -18.208   -18.363    -0.155     (0)  
-   CaH[14C]O2[18O]+  4.392e-020  4.029e-020   -19.357   -19.395    -0.037     (0)  
-   CaH[14C][18O]O2+  4.392e-020  4.029e-020   -19.357   -19.395    -0.037     (0)  
-   CaH[14C]O[18O]O+  4.392e-020  4.029e-020   -19.357   -19.395    -0.037     (0)  
-   Ca[14C]O2[18O]  7.223e-021  7.235e-021   -20.141   -20.141     0.001     (0)  
-   H[14C][18O]2O-  4.149e-021  3.796e-021   -20.382   -20.421    -0.039     (0)  
-   H[14C][18O]O[18O]-  4.149e-021  3.796e-021   -20.382   -20.421    -0.039     (0)  
-   H[14C]O[18O]2-  4.149e-021  3.796e-021   -20.382   -20.421    -0.039     (0)  
-   [14C]O2[18O]-2  3.705e-021  2.596e-021   -20.431   -20.586    -0.155     (0)  
-[18O](-2)    1.109e-001
-   H2[18O]        1.108e-001  1.991e-003    -0.955    -2.701    -1.746     (0)  
-   HCO2[18O]-     9.385e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   HC[18O]O2-     9.385e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-     9.385e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   CO[18O]        4.141e-006  4.148e-006    -5.383    -5.382     0.001     (0)  
-   CaHCO2[18O]+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-[18O](0)     3.452e-016
-   O[18O]         3.445e-016  3.450e-016   -15.463   -15.462     0.001     (0)  
-   [18O]2         3.436e-019  3.442e-019   -18.464   -18.463     0.001     (0)  
-
-------------------------------Saturation indices-------------------------------
-
-	Phase               SI   log IAP   log K(298 K,   1 atm)
-
-	[13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
-	[13C]H4(g)     -123.74   -126.60   -2.86  [13C]H4
-	[13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
-	[13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
-	[14C][18O]2(g)  -19.56    -21.06   -1.50  [14C][18O]2
-	[14C]H4(g)     -134.45   -137.31   -2.86  [14C]H4
-	[14C]O2(g)      -14.19    -15.66   -1.47  [14C]O2
-	[14C]O[18O](g)  -16.58    -18.36   -1.79  [14C]O[18O]
-	[18O]2(g)       -16.17    -18.46   -2.29  [18O]2
-	C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
-	Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
-	Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
-	Ca[13C]O3(s)     -1.96      6.24    8.20  Ca[13C]O3
-	Ca[13C]O[18O]2(s)  -6.86      0.84    7.69  Ca[13C]O[18O]2
-	Ca[14C][18O]3(s) -20.72    -12.57    8.15  Ca[14C][18O]3
-	Ca[14C]O2[18O](s) -14.87     -7.17    7.70  Ca[14C]O2[18O]
-	Ca[14C]O3(s)    -12.66     -4.47    8.19  Ca[14C]O3
-	Ca[14C]O[18O]2(s) -17.56     -9.87    7.69  Ca[14C]O[18O]2
-	CaC[18O]3(s)     -8.07      0.09    8.16  CaC[18O]3
-	CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
-	CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
-	Calcite          -0.01     -8.49   -8.48  CaCO3
-	CH4(g)         -121.79   -124.65   -2.86  CH4
-	CO2(g)           -1.53     -3.00   -1.47  CO2
-	CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-	H2(g)           -36.51    -39.66   -3.15  H2
-	H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
-	H2O(g)           -1.51     -0.00    1.51  H2O
-	O2(g)           -10.17    -13.06   -2.89  O2
-	O[18O](g)       -12.87    -15.76   -2.89  O[18O]
-
-
-Reaction step 31.
-
-Using solution 1.	
-Using solid solution assemblage 1.	With [14C]
-Using reaction 1.	
-
-Reaction 1.	
-
-	 5.000e-004 moles of the following reaction have been added:
-
-	                 Relative
-	Reactant            moles
-
-	CaCO2[18O](s)        0.00608
-	CaCO[18O]2(s)        0.00001
-	CaC[18O]3(s)         0.00000
-	Ca[13C]O2[18O](s)      0.00007
-	Ca[13C]O3(s)         0.01101
-	Ca[13C]O[18O]2(s)      0.00000
-	Ca[13C][18O]3(s)      0.00000
-	Calcite              0.98283
-
-	                 Relative
-	Element             moles
-	C                    0.98893
-	Ca                   1.00000
-	O                    2.99384
-	[13C]                0.01108
-	[18O]                0.00618
-
-----------------------------------User print-----------------------------------
-
-Calcite added:            31  1.5500e-002  5.0000e-004 
-
---------------------------------Solid solutions--------------------------------
-
-
-Solid solution                Component        Moles  Delta moles   Mole fract
-
-Calcite                                    1.31e-002
-                                Calcite    1.28e-002    4.91e-004    9.83e-001
-                          CaCO2[18O](s)    7.90e-005    3.03e-006    6.05e-003
-                          CaCO[18O]2(s)    1.62e-007    6.21e-009    1.24e-005
-                           CaC[18O]3(s)    1.11e-010    4.25e-012    8.50e-009
-                           Ca[13C]O3(s)    1.43e-004    5.50e-006    1.10e-002
-                      Ca[13C]O2[18O](s)    8.82e-007    3.39e-008    6.75e-005
-                      Ca[13C]O[18O]2(s)    1.81e-009    6.95e-011    1.39e-007
-                       Ca[13C][18O]3(s)    1.24e-012    4.76e-014    9.49e-011
-                           Ca[14C]O3(s)    2.78e-015    3.38e-017    2.13e-013
-                      Ca[14C]O2[18O](s)    1.71e-017    2.08e-019    1.31e-015
-                      Ca[14C]O[18O]2(s)    3.51e-020    4.28e-022    2.69e-018
-                       Ca[14C][18O]3(s)    2.40e-023    2.93e-025    1.84e-021
-
---------------------------------Isotope Ratios---------------------------------
-
-            Isotope Ratio	       Ratio	    Input Units
-
-     R(18O)              	1.99519e-003	        -4.9919  permil    
-     R(13C)              	1.11218e-002	        -5.2259  permil    
-     R(14C)              	2.15115e-013	         18.294  pmc       
-     R(18O) H2O(l)       	1.99519e-003	        -4.9934  permil    
-     R(18O) OH-          	1.92122e-003	        -41.881  permil    
-     R(18O) H3O+         	2.04132e-003	         18.014  permil    
-     R(18O) O2(aq)       	1.99519e-003	        -4.9934  permil    
-     R(13C) CO2(aq)      	1.10422e-002	        -12.345  permil    
-     R(14C) CO2(aq)      	2.12045e-013	         18.033  pmc       
-     R(18O) CO2(aq)      	2.07915e-003	          36.88  permil    
-     R(18O) HCO3-        	1.99519e-003	        -4.9934  permil    
-     R(13C) HCO3-        	1.11382e-002	        -3.7526  permil    
-     R(14C) HCO3-        	2.15751e-013	         18.348  pmc       
-     R(18O) CO3-2        	1.99519e-003	        -4.9934  permil    
-     R(13C) CO3-2        	1.11223e-002	        -5.1823  permil    
-     R(14C) CO3-2        	2.15132e-013	         18.295  pmc       
-     R(18O) Calcite      	2.05263e-003	         23.653  permil    
-     R(13C) Calcite      	1.11603e-002	        -1.7794  permil    
-     R(14C) Calcite      	2.16606e-013	         18.421  pmc       
-
---------------------------------Isotope Alphas---------------------------------
-
-                                                              1000ln(Alpha)
-                                                         ----------------------
-     Isotope Ratio                   Solution alpha      Solution        25.0 C
-
-Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
-Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
-Alpha 18O O2(aq)/H2O(l)                           1  -2.2619e-009             0
-Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1  -3.6637e-012             0
-Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
-Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1  -1.7621e-009             0
-Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
-Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
-Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
-Alpha 13C Calcite/CO2(aq)                    1.0107        10.641        10.641
-Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	C                5.840e-003  5.823e-003
-	Ca               2.451e-003  2.444e-003
-	[13C]            6.495e-005  6.476e-005
-	[14C]            1.256e-015  1.253e-015
-	[18O]            1.109e-001  1.106e-001
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   6.989      Charge balance
-                                       pe  =  11.245      Adjusted to redox equilibrium
-                        Activity of water  =   0.998
-                           Ionic strength  =  7.138e-003
-                       Mass of water (kg)  =  9.971e-001
-                 Total alkalinity (eq/kg)  =  4.902e-003
-                       Total CO2 (mol/kg)  =  5.840e-003
-                      Temperature (deg C)  =  25.00
-                  Electrical balance (eq)  = -4.847e-015
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =   9
-                                  Total H  = 1.110126e+002
-                                  Total O  = 5.540996e+001
-
-----------------------------Distribution of species----------------------------
-
-                                               Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
-
-   H3O+           1.111e-007  1.027e-007    -6.954    -6.989    -0.034     (0)  
-   OH-            1.063e-007  9.713e-008    -6.973    -7.013    -0.039     (0)  
-   H2O            5.556e+001  9.980e-001     1.745    -0.001     0.000     18.07
-C(-4)        0.000e+000
-   CH4            0.000e+000  0.000e+000  -124.470  -124.470     0.001     (0)  
-C(4)         5.840e-003
-   HCO3-          4.704e-003  4.303e-003    -2.328    -2.366    -0.039     (0)  
-   CO2            9.958e-004  9.975e-004    -3.002    -3.001     0.001     (0)  
-   CaHCO3+        9.932e-005  9.111e-005    -4.003    -4.040    -0.037     (0)  
-   HCO2[18O]-     9.385e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   HC[18O]O2-     9.385e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-     9.385e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   CaCO3          5.461e-006  5.470e-006    -5.263    -5.262     0.001     (0)  
-   CO[18O]        4.141e-006  4.148e-006    -5.383    -5.382     0.001     (0)  
-   CO3-2          2.801e-006  1.962e-006    -5.553    -5.707    -0.155     (0)  
-   CaHCO2[18O]+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaCO2[18O]     3.269e-008  3.274e-008    -7.486    -7.485     0.001     (0)  
-   HC[18O]O[18O]-  1.872e-008  1.713e-008    -7.728    -7.766    -0.039     (0)  
-   HCO[18O]2-     1.872e-008  1.713e-008    -7.728    -7.766    -0.039     (0)  
-   HC[18O]2O-     1.872e-008  1.713e-008    -7.728    -7.766    -0.039     (0)  
-   CO2[18O]-2     1.677e-008  1.175e-008    -7.776    -7.930    -0.155     (0)  
-Ca           2.451e-003
-   Ca+2           2.345e-003  1.659e-003    -2.630    -2.780    -0.150     (0)  
-   CaHCO3+        9.932e-005  9.111e-005    -4.003    -4.040    -0.037     (0)  
-   CaCO3          5.461e-006  5.470e-006    -5.263    -5.262     0.001     (0)  
-   CaH[13C]O3+    1.106e-006  1.015e-006    -5.956    -5.994    -0.037     (0)  
-   CaHCO2[18O]+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   Ca[13C]O3      6.074e-008  6.084e-008    -7.217    -7.216     0.001     (0)  
-   CaCO2[18O]     3.269e-008  3.274e-008    -7.486    -7.485     0.001     (0)  
-H(0)         4.844e-040
-   H2             2.422e-040  2.426e-040   -39.616   -39.615     0.001     (0)  
-O(0)         1.414e-013
-   O2             7.043e-014  7.055e-014   -13.152   -13.152     0.001     (0)  
-   O[18O]         2.811e-016  2.815e-016   -15.551   -15.551     0.001     (0)  
-[13C](-4)    0.000e+000
-   [13C]H4        0.000e+000  0.000e+000  -126.427  -126.426     0.001     (0)  
-[13C](4)     6.495e-005
-   H[13C]O3-      5.239e-005  4.793e-005    -4.281    -4.319    -0.039     (0)  
-   [13C]O2        1.100e-005  1.101e-005    -4.959    -4.958     0.001     (0)  
-   CaH[13C]O3+    1.106e-006  1.015e-006    -5.956    -5.994    -0.037     (0)  
-   H[13C]O2[18O]-  1.045e-007  9.563e-008    -6.981    -7.019    -0.039     (0)  
-   H[13C][18O]O2-  1.045e-007  9.563e-008    -6.981    -7.019    -0.039     (0)  
-   H[13C]O[18O]O-  1.045e-007  9.563e-008    -6.981    -7.019    -0.039     (0)  
-   Ca[13C]O3      6.074e-008  6.084e-008    -7.217    -7.216     0.001     (0)  
-   [13C]O[18O]    4.573e-008  4.580e-008    -7.340    -7.339     0.001     (0)  
-   [13C]O3-2      3.116e-008  2.183e-008    -7.506    -7.661    -0.155     (0)  
-   CaH[13C]O[18O]O+  2.207e-009  2.025e-009    -8.656    -8.694    -0.037     (0)  
-   CaH[13C][18O]O2+  2.207e-009  2.025e-009    -8.656    -8.694    -0.037     (0)  
-   CaH[13C]O2[18O]+  2.207e-009  2.025e-009    -8.656    -8.694    -0.037     (0)  
-   Ca[13C]O2[18O]  3.635e-010  3.641e-010    -9.439    -9.439     0.001     (0)  
-   H[13C][18O]O[18O]-  2.086e-010  1.908e-010    -9.681    -9.719    -0.039     (0)  
-   H[13C][18O]2O-  2.086e-010  1.908e-010    -9.681    -9.719    -0.039     (0)  
-   H[13C]O[18O]2-  2.086e-010  1.908e-010    -9.681    -9.719    -0.039     (0)  
-   [13C]O2[18O]-2  1.865e-010  1.306e-010    -9.729    -9.884    -0.155     (0)  
-[14C](-4)    0.000e+000
-   [14C]H4        0.000e+000  0.000e+000  -137.144  -137.143     0.001     (0)  
-[14C](4)     1.256e-015
-   H[14C]O3-      1.015e-015  9.284e-016   -14.994   -15.032    -0.039     (0)  
-   [14C]O2        2.112e-016  2.115e-016   -15.675   -15.675     0.001     (0)  
-   CaH[14C]O3+    2.143e-017  1.966e-017   -16.669   -16.706    -0.037     (0)  
-   H[14C][18O]O2-  2.025e-018  1.852e-018   -17.694   -17.732    -0.039     (0)  
-   H[14C]O[18O]O-  2.025e-018  1.852e-018   -17.694   -17.732    -0.039     (0)  
-   H[14C]O2[18O]-  2.025e-018  1.852e-018   -17.694   -17.732    -0.039     (0)  
-   Ca[14C]O3      1.175e-018  1.177e-018   -17.930   -17.929     0.001     (0)  
-   [14C]O[18O]    8.781e-019  8.795e-019   -18.056   -18.056     0.001     (0)  
-   [14C]O3-2      6.026e-019  4.222e-019   -18.220   -18.375    -0.155     (0)  
-   CaH[14C]O2[18O]+  4.276e-020  3.922e-020   -19.369   -19.406    -0.037     (0)  
-   CaH[14C][18O]O2+  4.276e-020  3.922e-020   -19.369   -19.406    -0.037     (0)  
-   CaH[14C]O[18O]O+  4.276e-020  3.922e-020   -19.369   -19.406    -0.037     (0)  
-   Ca[14C]O2[18O]  7.032e-021  7.043e-021   -20.153   -20.152     0.001     (0)  
-   H[14C][18O]O[18O]-  4.040e-021  3.696e-021   -20.394   -20.432    -0.039     (0)  
-   H[14C]O[18O]2-  4.040e-021  3.696e-021   -20.394   -20.432    -0.039     (0)  
-   H[14C][18O]2O-  4.040e-021  3.696e-021   -20.394   -20.432    -0.039     (0)  
-   [14C]O2[18O]-2  3.607e-021  2.527e-021   -20.443   -20.597    -0.155     (0)  
-[18O](-2)    1.109e-001
-   H2[18O]        1.108e-001  1.991e-003    -0.955    -2.701    -1.746     (0)  
-   HCO2[18O]-     9.385e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   HC[18O]O2-     9.385e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-     9.385e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   CO[18O]        4.141e-006  4.148e-006    -5.383    -5.382     0.001     (0)  
-   CaHCO2[18O]+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-[18O](0)     2.816e-016
-   O[18O]         2.811e-016  2.815e-016   -15.551   -15.551     0.001     (0)  
-   [18O]2         2.804e-019  2.808e-019   -18.552   -18.552     0.001     (0)  
-
-------------------------------Saturation indices-------------------------------
-
-	Phase               SI   log IAP   log K(298 K,   1 atm)
-
-	[13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
-	[13C]H4(g)     -123.57   -126.43   -2.86  [13C]H4
-	[13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
-	[13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
-	[14C][18O]2(g)  -19.57    -21.07   -1.50  [14C][18O]2
-	[14C]H4(g)     -134.28   -137.14   -2.86  [14C]H4
-	[14C]O2(g)      -14.21    -15.67   -1.47  [14C]O2
-	[14C]O[18O](g)  -16.59    -18.37   -1.79  [14C]O[18O]
-	[18O]2(g)       -16.26    -18.55   -2.29  [18O]2
-	C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
-	Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
-	Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
-	Ca[13C]O3(s)     -1.96      6.24    8.20  Ca[13C]O3
-	Ca[13C]O[18O]2(s)  -6.86      0.84    7.69  Ca[13C]O[18O]2
-	Ca[14C][18O]3(s) -20.73    -12.58    8.15  Ca[14C][18O]3
-	Ca[14C]O2[18O](s) -14.88     -7.18    7.70  Ca[14C]O2[18O]
-	Ca[14C]O3(s)    -12.67     -4.48    8.19  Ca[14C]O3
-	Ca[14C]O[18O]2(s) -17.57     -9.88    7.69  Ca[14C]O[18O]2
-	CaC[18O]3(s)     -8.07      0.09    8.16  CaC[18O]3
-	CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
-	CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
-	Calcite          -0.01     -8.49   -8.48  CaCO3
-	CH4(g)         -121.61   -124.47   -2.86  CH4
-	CO2(g)           -1.53     -3.00   -1.47  CO2
-	CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-	H2(g)           -36.47    -39.62   -3.15  H2
-	H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
-	H2O(g)           -1.51     -0.00    1.51  H2O
-	O2(g)           -10.26    -13.15   -2.89  O2
-	O[18O](g)       -12.96    -15.85   -2.89  O[18O]
-
-
-Reaction step 32.
-
-Using solution 1.	
-Using solid solution assemblage 1.	With [14C]
-Using reaction 1.	
-
-Reaction 1.	
-
-	 5.000e-004 moles of the following reaction have been added:
-
-	                 Relative
-	Reactant            moles
-
-	CaCO2[18O](s)        0.00608
-	CaCO[18O]2(s)        0.00001
-	CaC[18O]3(s)         0.00000
-	Ca[13C]O2[18O](s)      0.00007
-	Ca[13C]O3(s)         0.01101
-	Ca[13C]O[18O]2(s)      0.00000
-	Ca[13C][18O]3(s)      0.00000
-	Calcite              0.98283
-
-	                 Relative
-	Element             moles
-	C                    0.98893
-	Ca                   1.00000
-	O                    2.99384
-	[13C]                0.01108
-	[18O]                0.00618
-
-----------------------------------User print-----------------------------------
-
-Calcite added:            32  1.6000e-002  5.0000e-004 
-
---------------------------------Solid solutions--------------------------------
-
-
-Solid solution                Component        Moles  Delta moles   Mole fract
-
-Calcite                                    1.36e-002
-                                Calcite    1.33e-002    4.91e-004    9.83e-001
-                          CaCO2[18O](s)    8.20e-005    3.03e-006    6.05e-003
-                          CaCO[18O]2(s)    1.68e-007    6.21e-009    1.24e-005
-                           CaC[18O]3(s)    1.15e-010    4.25e-012    8.50e-009
-                           Ca[13C]O3(s)    1.49e-004    5.50e-006    1.10e-002
-                      Ca[13C]O2[18O](s)    9.16e-007    3.39e-008    6.76e-005
-                      Ca[13C]O[18O]2(s)    1.88e-009    6.95e-011    1.39e-007
-                       Ca[13C][18O]3(s)    1.29e-012    4.76e-014    9.49e-011
-                           Ca[14C]O3(s)    2.81e-015    3.21e-017    2.07e-013
-                      Ca[14C]O2[18O](s)    1.73e-017    1.98e-019    1.28e-015
-                      Ca[14C]O[18O]2(s)    3.55e-020    4.05e-022    2.62e-018
-                       Ca[14C][18O]3(s)    2.43e-023    2.77e-025    1.79e-021
-
---------------------------------Isotope Ratios---------------------------------
-
-            Isotope Ratio	       Ratio	    Input Units
-
-     R(18O)              	1.99519e-003	        -4.9918  permil    
-     R(13C)              	1.11229e-002	        -5.1271  permil    
-     R(14C)              	2.09572e-013	         17.822  pmc       
-     R(18O) H2O(l)       	1.99519e-003	        -4.9933  permil    
-     R(18O) OH-          	1.92122e-003	        -41.881  permil    
-     R(18O) H3O+         	2.04132e-003	         18.015  permil    
-     R(18O) O2(aq)       	1.99519e-003	        -4.9933  permil    
-     R(13C) CO2(aq)      	1.10433e-002	        -12.247  permil    
-     R(14C) CO2(aq)      	2.06581e-013	         17.568  pmc       
-     R(18O) CO2(aq)      	2.07915e-003	         36.881  permil    
-     R(18O) HCO3-        	1.99519e-003	        -4.9933  permil    
-     R(13C) HCO3-        	1.11394e-002	        -3.6537  permil    
-     R(14C) HCO3-        	2.10191e-013	         17.875  pmc       
-     R(18O) CO3-2        	1.99519e-003	        -4.9933  permil    
-     R(13C) CO3-2        	1.11234e-002	        -5.0835  permil    
-     R(14C) CO3-2        	2.09588e-013	         17.824  pmc       
-     R(18O) Calcite      	2.05263e-003	         23.653  permil    
-     R(13C) Calcite      	1.11614e-002	        -1.6802  permil    
-     R(14C) Calcite      	2.11025e-013	         17.946  pmc       
-
---------------------------------Isotope Alphas---------------------------------
-
-                                                              1000ln(Alpha)
-                                                         ----------------------
-     Isotope Ratio                   Solution alpha      Solution        25.0 C
-
-Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
-Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
-Alpha 18O O2(aq)/H2O(l)                           1  -2.2816e-009             0
-Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1  -2.7756e-012             0
-Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
-Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1  -1.7646e-009             0
-Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
-Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
-Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
-Alpha 13C Calcite/CO2(aq)                    1.0107        10.641        10.641
-Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	C                5.840e-003  5.823e-003
-	Ca               2.451e-003  2.444e-003
-	[13C]            6.496e-005  6.477e-005
-	[14C]            1.224e-015  1.220e-015
-	[18O]            1.109e-001  1.106e-001
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   6.989      Charge balance
-                                       pe  =  11.235      Adjusted to redox equilibrium
-                        Activity of water  =   0.998
-                           Ionic strength  =  7.138e-003
-                       Mass of water (kg)  =  9.971e-001
-                 Total alkalinity (eq/kg)  =  4.902e-003
-                       Total CO2 (mol/kg)  =  5.840e-003
-                      Temperature (deg C)  =  25.00
-                  Electrical balance (eq)  = -4.833e-015
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =   9
-                                  Total H  = 1.110126e+002
-                                  Total O  = 5.540996e+001
-
-----------------------------Distribution of species----------------------------
-
-                                               Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
-
-   H3O+           1.111e-007  1.027e-007    -6.954    -6.989    -0.034     (0)  
-   OH-            1.063e-007  9.713e-008    -6.973    -7.013    -0.039     (0)  
-   H2O            5.556e+001  9.980e-001     1.745    -0.001     0.000     18.07
-C(-4)        0.000e+000
-   CH4            0.000e+000  0.000e+000  -124.394  -124.394     0.001     (0)  
-C(4)         5.840e-003
-   HCO3-          4.704e-003  4.303e-003    -2.328    -2.366    -0.039     (0)  
-   CO2            9.958e-004  9.975e-004    -3.002    -3.001     0.001     (0)  
-   CaHCO3+        9.932e-005  9.111e-005    -4.003    -4.040    -0.037     (0)  
-   HC[18O]O2-     9.385e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-     9.385e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   HCO2[18O]-     9.385e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   CaCO3          5.461e-006  5.470e-006    -5.263    -5.262     0.001     (0)  
-   CO[18O]        4.141e-006  4.148e-006    -5.383    -5.382     0.001     (0)  
-   CO3-2          2.801e-006  1.962e-006    -5.553    -5.707    -0.155     (0)  
-   CaHCO2[18O]+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaCO2[18O]     3.269e-008  3.274e-008    -7.486    -7.485     0.001     (0)  
-   HC[18O]O[18O]-  1.872e-008  1.713e-008    -7.728    -7.766    -0.039     (0)  
-   HCO[18O]2-     1.872e-008  1.713e-008    -7.728    -7.766    -0.039     (0)  
-   HC[18O]2O-     1.872e-008  1.713e-008    -7.728    -7.766    -0.039     (0)  
-   CO2[18O]-2     1.677e-008  1.175e-008    -7.776    -7.930    -0.155     (0)  
-Ca           2.451e-003
-   Ca+2           2.345e-003  1.659e-003    -2.630    -2.780    -0.150     (0)  
-   CaHCO3+        9.932e-005  9.111e-005    -4.003    -4.040    -0.037     (0)  
-   CaCO3          5.461e-006  5.470e-006    -5.263    -5.262     0.001     (0)  
-   CaH[13C]O3+    1.106e-006  1.015e-006    -5.956    -5.994    -0.037     (0)  
-   CaHCO2[18O]+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   Ca[13C]O3      6.074e-008  6.084e-008    -7.217    -7.216     0.001     (0)  
-   CaCO2[18O]     3.269e-008  3.274e-008    -7.486    -7.485     0.001     (0)  
-H(0)         5.060e-040
-   H2             2.530e-040  2.534e-040   -39.597   -39.596     0.001     (0)  
-O(0)         1.296e-013
-   O2             6.454e-014  6.465e-014   -13.190   -13.189     0.001     (0)  
-   O[18O]         2.575e-016  2.580e-016   -15.589   -15.588     0.001     (0)  
-[13C](-4)    0.000e+000
-   [13C]H4        0.000e+000  0.000e+000  -126.351  -126.351     0.001     (0)  
-[13C](4)     6.496e-005
-   H[13C]O3-      5.240e-005  4.793e-005    -4.281    -4.319    -0.039     (0)  
-   [13C]O2        1.100e-005  1.102e-005    -4.959    -4.958     0.001     (0)  
-   CaH[13C]O3+    1.106e-006  1.015e-006    -5.956    -5.994    -0.037     (0)  
-   H[13C][18O]O2-  1.045e-007  9.564e-008    -6.981    -7.019    -0.039     (0)  
-   H[13C]O[18O]O-  1.045e-007  9.564e-008    -6.981    -7.019    -0.039     (0)  
-   H[13C]O2[18O]-  1.045e-007  9.564e-008    -6.981    -7.019    -0.039     (0)  
-   Ca[13C]O3      6.074e-008  6.084e-008    -7.217    -7.216     0.001     (0)  
-   [13C]O[18O]    4.573e-008  4.580e-008    -7.340    -7.339     0.001     (0)  
-   [13C]O3-2      3.116e-008  2.183e-008    -7.506    -7.661    -0.155     (0)  
-   CaH[13C][18O]O2+  2.208e-009  2.025e-009    -8.656    -8.694    -0.037     (0)  
-   CaH[13C]O2[18O]+  2.208e-009  2.025e-009    -8.656    -8.694    -0.037     (0)  
-   CaH[13C]O[18O]O+  2.208e-009  2.025e-009    -8.656    -8.694    -0.037     (0)  
-   Ca[13C]O2[18O]  3.636e-010  3.642e-010    -9.439    -9.439     0.001     (0)  
-   H[13C][18O]O[18O]-  2.086e-010  1.908e-010    -9.681    -9.719    -0.039     (0)  
-   H[13C][18O]2O-  2.086e-010  1.908e-010    -9.681    -9.719    -0.039     (0)  
-   H[13C]O[18O]2-  2.086e-010  1.908e-010    -9.681    -9.719    -0.039     (0)  
-   [13C]O2[18O]-2  1.865e-010  1.307e-010    -9.729    -9.884    -0.155     (0)  
-[14C](-4)    0.000e+000
-   [14C]H4        0.000e+000  0.000e+000  -137.079  -137.079     0.001     (0)  
-[14C](4)     1.224e-015
-   H[14C]O3-      9.887e-016  9.045e-016   -15.005   -15.044    -0.039     (0)  
-   [14C]O2        2.057e-016  2.061e-016   -15.687   -15.686     0.001     (0)  
-   CaH[14C]O3+    2.088e-017  1.915e-017   -16.680   -16.718    -0.037     (0)  
-   H[14C][18O]O2-  1.973e-018  1.805e-018   -17.705   -17.744    -0.039     (0)  
-   H[14C]O[18O]O-  1.973e-018  1.805e-018   -17.705   -17.744    -0.039     (0)  
-   H[14C]O2[18O]-  1.973e-018  1.805e-018   -17.705   -17.744    -0.039     (0)  
-   Ca[14C]O3      1.144e-018  1.146e-018   -17.941   -17.941     0.001     (0)  
-   [14C]O[18O]    8.554e-019  8.568e-019   -18.068   -18.067     0.001     (0)  
-   [14C]O3-2      5.871e-019  4.113e-019   -18.231   -18.386    -0.155     (0)  
-   CaH[14C]O2[18O]+  4.165e-020  3.821e-020   -19.380   -19.418    -0.037     (0)  
-   CaH[14C][18O]O2+  4.165e-020  3.821e-020   -19.380   -19.418    -0.037     (0)  
-   CaH[14C]O[18O]O+  4.165e-020  3.821e-020   -19.380   -19.418    -0.037     (0)  
-   Ca[14C]O2[18O]  6.850e-021  6.862e-021   -20.164   -20.164     0.001     (0)  
-   H[14C]O[18O]2-  3.936e-021  3.601e-021   -20.405   -20.444    -0.039     (0)  
-   H[14C][18O]2O-  3.936e-021  3.601e-021   -20.405   -20.444    -0.039     (0)  
-   H[14C][18O]O[18O]-  3.936e-021  3.601e-021   -20.405   -20.444    -0.039     (0)  
-   [14C]O2[18O]-2  3.514e-021  2.462e-021   -20.454   -20.609    -0.155     (0)  
-[18O](-2)    1.109e-001
-   H2[18O]        1.108e-001  1.991e-003    -0.955    -2.701    -1.746     (0)  
-   HCO2[18O]-     9.385e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   HC[18O]O2-     9.385e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-     9.385e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   CO[18O]        4.141e-006  4.148e-006    -5.383    -5.382     0.001     (0)  
-   CaHCO2[18O]+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-[18O](0)     2.581e-016
-   O[18O]         2.575e-016  2.580e-016   -15.589   -15.588     0.001     (0)  
-   [18O]2         2.569e-019  2.573e-019   -18.590   -18.589     0.001     (0)  
-
-------------------------------Saturation indices-------------------------------
-
-	Phase               SI   log IAP   log K(298 K,   1 atm)
-
-	[13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
-	[13C]H4(g)     -123.49   -126.35   -2.86  [13C]H4
-	[13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
-	[13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
-	[14C][18O]2(g)  -19.58    -21.09   -1.50  [14C][18O]2
-	[14C]H4(g)     -134.22   -137.08   -2.86  [14C]H4
-	[14C]O2(g)      -14.22    -15.69   -1.47  [14C]O2
-	[14C]O[18O](g)  -16.60    -18.39   -1.79  [14C]O[18O]
-	[18O]2(g)       -16.30    -18.59   -2.29  [18O]2
-	C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
-	Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
-	Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
-	Ca[13C]O3(s)     -1.96      6.24    8.20  Ca[13C]O3
-	Ca[13C]O[18O]2(s)  -6.86      0.84    7.69  Ca[13C]O[18O]2
-	Ca[14C][18O]3(s) -20.75    -12.59    8.15  Ca[14C][18O]3
-	Ca[14C]O2[18O](s) -14.89     -7.19    7.70  Ca[14C]O2[18O]
-	Ca[14C]O3(s)    -12.68     -4.49    8.19  Ca[14C]O3
-	Ca[14C]O[18O]2(s) -17.58     -9.89    7.69  Ca[14C]O[18O]2
-	CaC[18O]3(s)     -8.07      0.09    8.16  CaC[18O]3
-	CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
-	CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
-	Calcite          -0.01     -8.49   -8.48  CaCO3
-	CH4(g)         -121.53   -124.39   -2.86  CH4
-	CO2(g)           -1.53     -3.00   -1.47  CO2
-	CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-	H2(g)           -36.45    -39.60   -3.15  H2
-	H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
-	H2O(g)           -1.51     -0.00    1.51  H2O
-	O2(g)           -10.30    -13.19   -2.89  O2
-	O[18O](g)       -13.00    -15.89   -2.89  O[18O]
-
-
-Reaction step 33.
-
-Using solution 1.	
-Using solid solution assemblage 1.	With [14C]
-Using reaction 1.	
-
-Reaction 1.	
-
-	 5.000e-004 moles of the following reaction have been added:
-
-	                 Relative
-	Reactant            moles
-
-	CaCO2[18O](s)        0.00608
-	CaCO[18O]2(s)        0.00001
-	CaC[18O]3(s)         0.00000
-	Ca[13C]O2[18O](s)      0.00007
-	Ca[13C]O3(s)         0.01101
-	Ca[13C]O[18O]2(s)      0.00000
-	Ca[13C][18O]3(s)      0.00000
-	Calcite              0.98283
-
-	                 Relative
-	Element             moles
-	C                    0.98893
-	Ca                   1.00000
-	O                    2.99384
-	[13C]                0.01108
-	[18O]                0.00618
-
-----------------------------------User print-----------------------------------
-
-Calcite added:            33  1.6500e-002  5.0000e-004 
-
---------------------------------Solid solutions--------------------------------
-
-
-Solid solution                Component        Moles  Delta moles   Mole fract
-
-Calcite                                    1.41e-002
-                                Calcite    1.38e-002    4.91e-004    9.83e-001
-                          CaCO2[18O](s)    8.51e-005    3.03e-006    6.05e-003
-                          CaCO[18O]2(s)    1.75e-007    6.21e-009    1.24e-005
-                           CaC[18O]3(s)    1.19e-010    4.25e-012    8.50e-009
-                           Ca[13C]O3(s)    1.54e-004    5.50e-006    1.10e-002
-                      Ca[13C]O2[18O](s)    9.50e-007    3.39e-008    6.76e-005
-                      Ca[13C]O[18O]2(s)    1.95e-009    6.95e-011    1.39e-007
-                       Ca[13C][18O]3(s)    1.33e-012    4.76e-014    9.49e-011
-                           Ca[14C]O3(s)    2.84e-015    3.05e-017    2.02e-013
-                      Ca[14C]O2[18O](s)    1.75e-017    1.88e-019    1.25e-015
-                      Ca[14C]O[18O]2(s)    3.59e-020    3.85e-022    2.56e-018
-                       Ca[14C][18O]3(s)    2.46e-023    2.64e-025    1.75e-021
-
---------------------------------Isotope Ratios---------------------------------
-
-            Isotope Ratio	       Ratio	    Input Units
-
-     R(18O)              	1.99519e-003	        -4.9916  permil    
-     R(13C)              	1.11239e-002	        -5.0333  permil    
-     R(14C)              	2.04308e-013	         17.375  pmc       
-     R(18O) H2O(l)       	1.99519e-003	        -4.9932  permil    
-     R(18O) OH-          	1.92122e-003	         -41.88  permil    
-     R(18O) H3O+         	2.04132e-003	         18.015  permil    
-     R(18O) O2(aq)       	1.99519e-003	        -4.9932  permil    
-     R(13C) CO2(aq)      	1.10443e-002	        -12.154  permil    
-     R(14C) CO2(aq)      	2.01392e-013	         17.127  pmc       
-     R(18O) CO2(aq)      	2.07915e-003	         36.881  permil    
-     R(18O) HCO3-        	1.99519e-003	        -4.9932  permil    
-     R(13C) HCO3-        	1.11404e-002	        -3.5597  permil    
-     R(14C) HCO3-        	2.04911e-013	         17.426  pmc       
-     R(18O) CO3-2        	1.99519e-003	        -4.9932  permil    
-     R(13C) CO3-2        	1.11244e-002	        -4.9897  permil    
-     R(14C) CO3-2        	2.04324e-013	         17.376  pmc       
-     R(18O) Calcite      	2.05263e-003	         23.653  permil    
-     R(13C) Calcite      	1.11625e-002	        -1.5861  permil    
-     R(14C) Calcite      	2.05724e-013	         17.495  pmc       
-
---------------------------------Isotope Alphas---------------------------------
-
-                                                              1000ln(Alpha)
-                                                         ----------------------
-     Isotope Ratio                   Solution alpha      Solution        25.0 C
-
-Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
-Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
-Alpha 18O O2(aq)/H2O(l)                           1  -2.2391e-009             0
-Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1  -1.1102e-012             0
-Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
-Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1  -1.6591e-009             0
-Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
-Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
-Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
-Alpha 13C Calcite/CO2(aq)                    1.0107        10.641        10.641
-Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	C                5.840e-003  5.823e-003
-	Ca               2.451e-003  2.444e-003
-	[13C]            6.496e-005  6.477e-005
-	[14C]            1.193e-015  1.190e-015
-	[18O]            1.109e-001  1.106e-001
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   6.989      Charge balance
-                                       pe  =  11.227      Adjusted to redox equilibrium
-                        Activity of water  =   0.998
-                           Ionic strength  =  7.138e-003
-                       Mass of water (kg)  =  9.971e-001
-                 Total alkalinity (eq/kg)  =  4.902e-003
-                       Total CO2 (mol/kg)  =  5.840e-003
-                      Temperature (deg C)  =  25.00
-                  Electrical balance (eq)  = -4.816e-015
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =   9
-                                  Total H  = 1.110126e+002
-                                  Total O  = 5.540996e+001
-
-----------------------------Distribution of species----------------------------
-
-                                               Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
-
-   H3O+           1.111e-007  1.027e-007    -6.954    -6.989    -0.034     (0)  
-   OH-            1.063e-007  9.713e-008    -6.973    -7.013    -0.039     (0)  
-   H2O            5.556e+001  9.980e-001     1.745    -0.001     0.000     18.07
-C(-4)        0.000e+000
-   CH4            0.000e+000  0.000e+000  -124.329  -124.328     0.001     (0)  
-C(4)         5.840e-003
-   HCO3-          4.704e-003  4.303e-003    -2.328    -2.366    -0.039     (0)  
-   CO2            9.958e-004  9.975e-004    -3.002    -3.001     0.001     (0)  
-   CaHCO3+        9.932e-005  9.111e-005    -4.003    -4.040    -0.037     (0)  
-   HCO[18O]O-     9.385e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   HCO2[18O]-     9.385e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   HC[18O]O2-     9.385e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   CaCO3          5.461e-006  5.470e-006    -5.263    -5.262     0.001     (0)  
-   CO[18O]        4.141e-006  4.148e-006    -5.383    -5.382     0.001     (0)  
-   CO3-2          2.801e-006  1.962e-006    -5.553    -5.707    -0.155     (0)  
-   CaHCO2[18O]+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaCO2[18O]     3.269e-008  3.274e-008    -7.486    -7.485     0.001     (0)  
-   HC[18O]O[18O]-  1.872e-008  1.713e-008    -7.728    -7.766    -0.039     (0)  
-   HCO[18O]2-     1.872e-008  1.713e-008    -7.728    -7.766    -0.039     (0)  
-   HC[18O]2O-     1.872e-008  1.713e-008    -7.728    -7.766    -0.039     (0)  
-   CO2[18O]-2     1.677e-008  1.175e-008    -7.776    -7.930    -0.155     (0)  
-Ca           2.451e-003
-   Ca+2           2.345e-003  1.659e-003    -2.630    -2.780    -0.150     (0)  
-   CaHCO3+        9.932e-005  9.111e-005    -4.003    -4.040    -0.037     (0)  
-   CaCO3          5.461e-006  5.470e-006    -5.263    -5.262     0.001     (0)  
-   CaH[13C]O3+    1.107e-006  1.015e-006    -5.956    -5.994    -0.037     (0)  
-   CaHCO2[18O]+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   Ca[13C]O3      6.075e-008  6.085e-008    -7.216    -7.216     0.001     (0)  
-   CaCO2[18O]     3.269e-008  3.274e-008    -7.486    -7.485     0.001     (0)  
-H(0)         5.254e-040
-   H2             2.627e-040  2.632e-040   -39.581   -39.580     0.001     (0)  
-O(0)         1.202e-013
-   O2             5.986e-014  5.995e-014   -13.223   -13.222     0.001     (0)  
-   O[18O]         2.388e-016  2.392e-016   -15.622   -15.621     0.001     (0)  
-[13C](-4)    0.000e+000
-   [13C]H4        0.000e+000  0.000e+000  -126.286  -126.285     0.001     (0)  
-[13C](4)     6.496e-005
-   H[13C]O3-      5.240e-005  4.794e-005    -4.281    -4.319    -0.039     (0)  
-   [13C]O2        1.100e-005  1.102e-005    -4.959    -4.958     0.001     (0)  
-   CaH[13C]O3+    1.107e-006  1.015e-006    -5.956    -5.994    -0.037     (0)  
-   H[13C]O[18O]O-  1.045e-007  9.565e-008    -6.981    -7.019    -0.039     (0)  
-   H[13C]O2[18O]-  1.045e-007  9.565e-008    -6.981    -7.019    -0.039     (0)  
-   H[13C][18O]O2-  1.045e-007  9.565e-008    -6.981    -7.019    -0.039     (0)  
-   Ca[13C]O3      6.075e-008  6.085e-008    -7.216    -7.216     0.001     (0)  
-   [13C]O[18O]    4.573e-008  4.581e-008    -7.340    -7.339     0.001     (0)  
-   [13C]O3-2      3.116e-008  2.183e-008    -7.506    -7.661    -0.155     (0)  
-   CaH[13C]O2[18O]+  2.208e-009  2.025e-009    -8.656    -8.694    -0.037     (0)  
-   CaH[13C]O[18O]O+  2.208e-009  2.025e-009    -8.656    -8.694    -0.037     (0)  
-   CaH[13C][18O]O2+  2.208e-009  2.025e-009    -8.656    -8.694    -0.037     (0)  
-   Ca[13C]O2[18O]  3.636e-010  3.642e-010    -9.439    -9.439     0.001     (0)  
-   H[13C][18O]O[18O]-  2.086e-010  1.908e-010    -9.681    -9.719    -0.039     (0)  
-   H[13C][18O]2O-  2.086e-010  1.908e-010    -9.681    -9.719    -0.039     (0)  
-   H[13C]O[18O]2-  2.086e-010  1.908e-010    -9.681    -9.719    -0.039     (0)  
-   [13C]O2[18O]-2  1.865e-010  1.307e-010    -9.729    -9.884    -0.155     (0)  
-[14C](-4)    0.000e+000
-   [14C]H4        0.000e+000  0.000e+000  -137.025  -137.024     0.001     (0)  
-[14C](4)     1.193e-015
-   H[14C]O3-      9.638e-016  8.818e-016   -15.016   -15.055    -0.039     (0)  
-   [14C]O2        2.006e-016  2.009e-016   -15.698   -15.697     0.001     (0)  
-   CaH[14C]O3+    2.035e-017  1.867e-017   -16.691   -16.729    -0.037     (0)  
-   H[14C][18O]O2-  1.923e-018  1.759e-018   -17.716   -17.755    -0.039     (0)  
-   H[14C]O[18O]O-  1.923e-018  1.759e-018   -17.716   -17.755    -0.039     (0)  
-   H[14C]O2[18O]-  1.923e-018  1.759e-018   -17.716   -17.755    -0.039     (0)  
-   Ca[14C]O3      1.116e-018  1.118e-018   -17.952   -17.952     0.001     (0)  
-   [14C]O[18O]    8.340e-019  8.353e-019   -18.079   -18.078     0.001     (0)  
-   [14C]O3-2      5.724e-019  4.010e-019   -18.242   -18.397    -0.155     (0)  
-   CaH[14C]O2[18O]+  4.061e-020  3.725e-020   -19.391   -19.429    -0.037     (0)  
-   CaH[14C][18O]O2+  4.061e-020  3.725e-020   -19.391   -19.429    -0.037     (0)  
-   CaH[14C]O[18O]O+  4.061e-020  3.725e-020   -19.391   -19.429    -0.037     (0)  
-   Ca[14C]O2[18O]  6.678e-021  6.689e-021   -20.175   -20.175     0.001     (0)  
-   H[14C][18O]2O-  3.837e-021  3.510e-021   -20.416   -20.455    -0.039     (0)  
-   H[14C][18O]O[18O]-  3.837e-021  3.510e-021   -20.416   -20.455    -0.039     (0)  
-   H[14C]O[18O]2-  3.837e-021  3.510e-021   -20.416   -20.455    -0.039     (0)  
-   [14C]O2[18O]-2  3.426e-021  2.400e-021   -20.465   -20.620    -0.155     (0)  
-[18O](-2)    1.109e-001
-   H2[18O]        1.108e-001  1.991e-003    -0.955    -2.701    -1.746     (0)  
-   HCO2[18O]-     9.385e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   HC[18O]O2-     9.385e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-     9.385e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   CO[18O]        4.141e-006  4.148e-006    -5.383    -5.382     0.001     (0)  
-   CaHCO2[18O]+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-[18O](0)     2.393e-016
-   O[18O]         2.388e-016  2.392e-016   -15.622   -15.621     0.001     (0)  
-   [18O]2         2.383e-019  2.387e-019   -18.623   -18.622     0.001     (0)  
-
-------------------------------Saturation indices-------------------------------
-
-	Phase               SI   log IAP   log K(298 K,   1 atm)
-
-	[13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
-	[13C]H4(g)     -123.43   -126.29   -2.86  [13C]H4
-	[13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
-	[13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
-	[14C][18O]2(g)  -19.59    -21.10   -1.50  [14C][18O]2
-	[14C]H4(g)     -134.16   -137.02   -2.86  [14C]H4
-	[14C]O2(g)      -14.23    -15.70   -1.47  [14C]O2
-	[14C]O[18O](g)  -16.61    -18.40   -1.79  [14C]O[18O]
-	[18O]2(g)       -16.33    -18.62   -2.29  [18O]2
-	C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
-	Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
-	Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
-	Ca[13C]O3(s)     -1.96      6.24    8.20  Ca[13C]O3
-	Ca[13C]O[18O]2(s)  -6.86      0.84    7.69  Ca[13C]O[18O]2
-	Ca[14C][18O]3(s) -20.76    -12.60    8.15  Ca[14C][18O]3
-	Ca[14C]O2[18O](s) -14.90     -7.20    7.70  Ca[14C]O2[18O]
-	Ca[14C]O3(s)    -12.69     -4.50    8.19  Ca[14C]O3
-	Ca[14C]O[18O]2(s) -17.59     -9.90    7.69  Ca[14C]O[18O]2
-	CaC[18O]3(s)     -8.07      0.09    8.16  CaC[18O]3
-	CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
-	CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
-	Calcite          -0.01     -8.49   -8.48  CaCO3
-	CH4(g)         -121.47   -124.33   -2.86  CH4
-	CO2(g)           -1.53     -3.00   -1.47  CO2
-	CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-	H2(g)           -36.43    -39.58   -3.15  H2
-	H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
-	H2O(g)           -1.51     -0.00    1.51  H2O
-	O2(g)           -10.33    -13.22   -2.89  O2
-	O[18O](g)       -13.03    -15.92   -2.89  O[18O]
-
-
-Reaction step 34.
-
-Using solution 1.	
-Using solid solution assemblage 1.	With [14C]
-Using reaction 1.	
-
-Reaction 1.	
-
-	 5.000e-004 moles of the following reaction have been added:
-
-	                 Relative
-	Reactant            moles
-
-	CaCO2[18O](s)        0.00608
-	CaCO[18O]2(s)        0.00001
-	CaC[18O]3(s)         0.00000
-	Ca[13C]O2[18O](s)      0.00007
-	Ca[13C]O3(s)         0.01101
-	Ca[13C]O[18O]2(s)      0.00000
-	Ca[13C][18O]3(s)      0.00000
-	Calcite              0.98283
-
-	                 Relative
-	Element             moles
-	C                    0.98893
-	Ca                   1.00000
-	O                    2.99384
-	[13C]                0.01108
-	[18O]                0.00618
-
-----------------------------------User print-----------------------------------
-
-Calcite added:            34  1.7000e-002  5.0000e-004 
-
---------------------------------Solid solutions--------------------------------
-
-
-Solid solution                Component        Moles  Delta moles   Mole fract
-
-Calcite                                    1.46e-002
-                                Calcite    1.43e-002    4.91e-004    9.83e-001
-                          CaCO2[18O](s)    8.81e-005    3.03e-006    6.05e-003
-                          CaCO[18O]2(s)    1.81e-007    6.21e-009    1.24e-005
-                           CaC[18O]3(s)    1.24e-010    4.25e-012    8.50e-009
-                           Ca[13C]O3(s)    1.60e-004    5.50e-006    1.10e-002
-                      Ca[13C]O2[18O](s)    9.84e-007    3.39e-008    6.76e-005
-                      Ca[13C]O[18O]2(s)    2.02e-009    6.95e-011    1.39e-007
-                       Ca[13C][18O]3(s)    1.38e-012    4.76e-014    9.49e-011
-                           Ca[14C]O3(s)    2.87e-015    2.90e-017    1.97e-013
-                      Ca[14C]O2[18O](s)    1.77e-017    1.78e-019    1.21e-015
-                      Ca[14C]O[18O]2(s)    3.63e-020    3.66e-022    2.49e-018
-                       Ca[14C][18O]3(s)    2.48e-023    2.51e-025    1.71e-021
-
---------------------------------Isotope Ratios---------------------------------
-
-            Isotope Ratio	       Ratio	    Input Units
-
-     R(18O)              	1.99519e-003	        -4.9915  permil    
-     R(13C)              	1.11249e-002	         -4.944  permil    
-     R(14C)              	1.99301e-013	         16.949  pmc       
-     R(18O) H2O(l)       	1.99519e-003	         -4.993  permil    
-     R(18O) OH-          	1.92122e-003	         -41.88  permil    
-     R(18O) H3O+         	2.04132e-003	         18.015  permil    
-     R(18O) O2(aq)       	1.99519e-003	         -4.993  permil    
-     R(13C) CO2(aq)      	1.10453e-002	        -12.065  permil    
-     R(14C) CO2(aq)      	1.96457e-013	         16.707  pmc       
-     R(18O) CO2(aq)      	2.07915e-003	         36.881  permil    
-     R(18O) HCO3-        	1.99519e-003	         -4.993  permil    
-     R(13C) HCO3-        	1.11414e-002	        -3.4703  permil    
-     R(14C) HCO3-        	1.99890e-013	         16.999  pmc       
-     R(18O) CO3-2        	1.99519e-003	         -4.993  permil    
-     R(13C) CO3-2        	1.11254e-002	        -4.9004  permil    
-     R(14C) CO3-2        	1.99317e-013	          16.95  pmc       
-     R(18O) Calcite      	2.05263e-003	         23.653  permil    
-     R(13C) Calcite      	1.11635e-002	        -1.4965  permil    
-     R(14C) Calcite      	2.00683e-013	         17.066  pmc       
-
---------------------------------Isotope Alphas---------------------------------
-
-                                                              1000ln(Alpha)
-                                                         ----------------------
-     Isotope Ratio                   Solution alpha      Solution        25.0 C
-
-Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
-Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
-Alpha 18O O2(aq)/H2O(l)                           1  -2.2625e-009             0
-Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1  -4.5519e-012             0
-Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
-Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1  -1.6798e-009             0
-Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
-Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
-Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
-Alpha 13C Calcite/CO2(aq)                    1.0107        10.641        10.641
-Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	C                5.840e-003  5.823e-003
-	Ca               2.451e-003  2.444e-003
-	[13C]            6.497e-005  6.478e-005
-	[14C]            1.164e-015  1.161e-015
-	[18O]            1.109e-001  1.106e-001
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   6.989      Charge balance
-                                       pe  =  11.200      Adjusted to redox equilibrium
-                        Activity of water  =   0.998
-                           Ionic strength  =  7.138e-003
-                       Mass of water (kg)  =  9.971e-001
-                 Total alkalinity (eq/kg)  =  4.902e-003
-                       Total CO2 (mol/kg)  =  5.840e-003
-                      Temperature (deg C)  =  25.00
-                  Electrical balance (eq)  = -4.802e-015
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =   9
-                                  Total H  = 1.110126e+002
-                                  Total O  = 5.540996e+001
-
-----------------------------Distribution of species----------------------------
-
-                                               Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
-
-   H3O+           1.111e-007  1.027e-007    -6.954    -6.989    -0.034     (0)  
-   OH-            1.063e-007  9.713e-008    -6.973    -7.013    -0.039     (0)  
-   H2O            5.556e+001  9.980e-001     1.745    -0.001     0.000     18.07
-C(-4)        0.000e+000
-   CH4            0.000e+000  0.000e+000  -124.108  -124.107     0.001     (0)  
-C(4)         5.840e-003
-   HCO3-          4.704e-003  4.303e-003    -2.328    -2.366    -0.039     (0)  
-   CO2            9.958e-004  9.975e-004    -3.002    -3.001     0.001     (0)  
-   CaHCO3+        9.932e-005  9.111e-005    -4.003    -4.040    -0.037     (0)  
-   HCO2[18O]-     9.385e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   HC[18O]O2-     9.385e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-     9.385e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   CaCO3          5.461e-006  5.470e-006    -5.263    -5.262     0.001     (0)  
-   CO[18O]        4.141e-006  4.148e-006    -5.383    -5.382     0.001     (0)  
-   CO3-2          2.801e-006  1.962e-006    -5.553    -5.707    -0.155     (0)  
-   CaHCO2[18O]+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaCO2[18O]     3.269e-008  3.274e-008    -7.486    -7.485     0.001     (0)  
-   HC[18O]O[18O]-  1.872e-008  1.713e-008    -7.728    -7.766    -0.039     (0)  
-   HCO[18O]2-     1.872e-008  1.713e-008    -7.728    -7.766    -0.039     (0)  
-   HC[18O]2O-     1.872e-008  1.713e-008    -7.728    -7.766    -0.039     (0)  
-   CO2[18O]-2     1.677e-008  1.175e-008    -7.776    -7.930    -0.155     (0)  
-Ca           2.451e-003
-   Ca+2           2.345e-003  1.659e-003    -2.630    -2.780    -0.150     (0)  
-   CaHCO3+        9.932e-005  9.111e-005    -4.003    -4.040    -0.037     (0)  
-   CaCO3          5.461e-006  5.470e-006    -5.263    -5.262     0.001     (0)  
-   CaH[13C]O3+    1.107e-006  1.015e-006    -5.956    -5.993    -0.037     (0)  
-   CaHCO2[18O]+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   Ca[13C]O3      6.075e-008  6.085e-008    -7.216    -7.216     0.001     (0)  
-   CaCO2[18O]     3.269e-008  3.274e-008    -7.486    -7.485     0.001     (0)  
-H(0)         5.968e-040
-   H2             2.984e-040  2.989e-040   -39.525   -39.524     0.001     (0)  
-O(0)         9.317e-014
-   O2             4.640e-014  4.648e-014   -13.333   -13.333     0.001     (0)  
-   O[18O]         1.852e-016  1.855e-016   -15.732   -15.732     0.001     (0)  
-[13C](-4)    0.000e+000
-   [13C]H4        0.000e+000  0.000e+000  -126.065  -126.064     0.001     (0)  
-[13C](4)     6.497e-005
-   H[13C]O3-      5.240e-005  4.794e-005    -4.281    -4.319    -0.039     (0)  
-   [13C]O2        1.100e-005  1.102e-005    -4.959    -4.958     0.001     (0)  
-   CaH[13C]O3+    1.107e-006  1.015e-006    -5.956    -5.993    -0.037     (0)  
-   H[13C]O2[18O]-  1.046e-007  9.566e-008    -6.981    -7.019    -0.039     (0)  
-   H[13C][18O]O2-  1.046e-007  9.566e-008    -6.981    -7.019    -0.039     (0)  
-   H[13C]O[18O]O-  1.046e-007  9.566e-008    -6.981    -7.019    -0.039     (0)  
-   Ca[13C]O3      6.075e-008  6.085e-008    -7.216    -7.216     0.001     (0)  
-   [13C]O[18O]    4.574e-008  4.581e-008    -7.340    -7.339     0.001     (0)  
-   [13C]O3-2      3.116e-008  2.183e-008    -7.506    -7.661    -0.155     (0)  
-   CaH[13C]O[18O]O+  2.208e-009  2.025e-009    -8.656    -8.693    -0.037     (0)  
-   CaH[13C][18O]O2+  2.208e-009  2.025e-009    -8.656    -8.693    -0.037     (0)  
-   CaH[13C]O2[18O]+  2.208e-009  2.025e-009    -8.656    -8.693    -0.037     (0)  
-   Ca[13C]O2[18O]  3.636e-010  3.642e-010    -9.439    -9.439     0.001     (0)  
-   H[13C][18O]O[18O]-  2.086e-010  1.909e-010    -9.681    -9.719    -0.039     (0)  
-   H[13C][18O]2O-  2.086e-010  1.909e-010    -9.681    -9.719    -0.039     (0)  
-   H[13C]O[18O]2-  2.086e-010  1.909e-010    -9.681    -9.719    -0.039     (0)  
-   [13C]O2[18O]-2  1.865e-010  1.307e-010    -9.729    -9.884    -0.155     (0)  
-[14C](-4)    0.000e+000
-   [14C]H4        0.000e+000  0.000e+000  -136.814  -136.814     0.001     (0)  
-[14C](4)     1.164e-015
-   H[14C]O3-      9.402e-016  8.602e-016   -15.027   -15.065    -0.039     (0)  
-   [14C]O2        1.956e-016  1.960e-016   -15.709   -15.708     0.001     (0)  
-   CaH[14C]O3+    1.985e-017  1.821e-017   -16.702   -16.740    -0.037     (0)  
-   H[14C][18O]O2-  1.876e-018  1.716e-018   -17.727   -17.765    -0.039     (0)  
-   H[14C]O[18O]O-  1.876e-018  1.716e-018   -17.727   -17.765    -0.039     (0)  
-   H[14C]O2[18O]-  1.876e-018  1.716e-018   -17.727   -17.765    -0.039     (0)  
-   Ca[14C]O3      1.088e-018  1.090e-018   -17.963   -17.962     0.001     (0)  
-   [14C]O[18O]    8.135e-019  8.149e-019   -18.090   -18.089     0.001     (0)  
-   [14C]O3-2      5.583e-019  3.911e-019   -18.253   -18.408    -0.155     (0)  
-   CaH[14C]O2[18O]+  3.961e-020  3.634e-020   -19.402   -19.440    -0.037     (0)  
-   CaH[14C][18O]O2+  3.961e-020  3.634e-020   -19.402   -19.440    -0.037     (0)  
-   CaH[14C]O[18O]O+  3.961e-020  3.634e-020   -19.402   -19.440    -0.037     (0)  
-   Ca[14C]O2[18O]  6.515e-021  6.525e-021   -20.186   -20.185     0.001     (0)  
-   H[14C][18O]O[18O]-  3.743e-021  3.424e-021   -20.427   -20.465    -0.039     (0)  
-   H[14C]O[18O]2-  3.743e-021  3.424e-021   -20.427   -20.465    -0.039     (0)  
-   H[14C][18O]2O-  3.743e-021  3.424e-021   -20.427   -20.465    -0.039     (0)  
-   [14C]O2[18O]-2  3.342e-021  2.341e-021   -20.476   -20.631    -0.155     (0)  
-[18O](-2)    1.109e-001
-   H2[18O]        1.108e-001  1.991e-003    -0.955    -2.701    -1.746     (0)  
-   HCO2[18O]-     9.385e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   HC[18O]O2-     9.385e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-     9.385e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   CO[18O]        4.141e-006  4.148e-006    -5.383    -5.382     0.001     (0)  
-   CaHCO2[18O]+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-[18O](0)     1.855e-016
-   O[18O]         1.852e-016  1.855e-016   -15.732   -15.732     0.001     (0)  
-   [18O]2         1.847e-019  1.850e-019   -18.734   -18.733     0.001     (0)  
-
-------------------------------Saturation indices-------------------------------
-
-	Phase               SI   log IAP   log K(298 K,   1 atm)
-
-	[13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
-	[13C]H4(g)     -123.20   -126.06   -2.86  [13C]H4
-	[13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
-	[13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
-	[14C][18O]2(g)  -19.60    -21.11   -1.50  [14C][18O]2
-	[14C]H4(g)     -133.95   -136.81   -2.86  [14C]H4
-	[14C]O2(g)      -14.24    -15.71   -1.47  [14C]O2
-	[14C]O[18O](g)  -16.62    -18.41   -1.79  [14C]O[18O]
-	[18O]2(g)       -16.44    -18.73   -2.29  [18O]2
-	C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
-	Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
-	Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
-	Ca[13C]O3(s)     -1.96      6.24    8.20  Ca[13C]O3
-	Ca[13C]O[18O]2(s)  -6.86      0.84    7.69  Ca[13C]O[18O]2
-	Ca[14C][18O]3(s) -20.77    -12.61    8.15  Ca[14C][18O]3
-	Ca[14C]O2[18O](s) -14.92     -7.21    7.70  Ca[14C]O2[18O]
-	Ca[14C]O3(s)    -12.70     -4.51    8.19  Ca[14C]O3
-	Ca[14C]O[18O]2(s) -17.60     -9.91    7.69  Ca[14C]O[18O]2
-	CaC[18O]3(s)     -8.07      0.09    8.16  CaC[18O]3
-	CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
-	CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
-	Calcite          -0.01     -8.49   -8.48  CaCO3
-	CH4(g)         -121.25   -124.11   -2.86  CH4
-	CO2(g)           -1.53     -3.00   -1.47  CO2
-	CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-	H2(g)           -36.37    -39.52   -3.15  H2
-	H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
-	H2O(g)           -1.51     -0.00    1.51  H2O
-	O2(g)           -10.44    -13.33   -2.89  O2
-	O[18O](g)       -13.14    -16.03   -2.89  O[18O]
-
-
-Reaction step 35.
-
-Using solution 1.	
-Using solid solution assemblage 1.	With [14C]
-Using reaction 1.	
-
-Reaction 1.	
-
-	 5.000e-004 moles of the following reaction have been added:
-
-	                 Relative
-	Reactant            moles
-
-	CaCO2[18O](s)        0.00608
-	CaCO[18O]2(s)        0.00001
-	CaC[18O]3(s)         0.00000
-	Ca[13C]O2[18O](s)      0.00007
-	Ca[13C]O3(s)         0.01101
-	Ca[13C]O[18O]2(s)      0.00000
-	Ca[13C][18O]3(s)      0.00000
-	Calcite              0.98283
-
-	                 Relative
-	Element             moles
-	C                    0.98893
-	Ca                   1.00000
-	O                    2.99384
-	[13C]                0.01108
-	[18O]                0.00618
-
-----------------------------------User print-----------------------------------
-
-Calcite added:            35  1.7500e-002  5.0000e-004 
-
---------------------------------Solid solutions--------------------------------
-
-
-Solid solution                Component        Moles  Delta moles   Mole fract
-
-Calcite                                    1.51e-002
-                                Calcite    1.48e-002    4.91e-004    9.83e-001
-                          CaCO2[18O](s)    9.11e-005    3.03e-006    6.05e-003
-                          CaCO[18O]2(s)    1.87e-007    6.21e-009    1.24e-005
-                           CaC[18O]3(s)    1.28e-010    4.25e-012    8.50e-009
-                           Ca[13C]O3(s)    1.65e-004    5.50e-006    1.10e-002
-                      Ca[13C]O2[18O](s)    1.02e-006    3.39e-008    6.76e-005
-                      Ca[13C]O[18O]2(s)    2.09e-009    6.95e-011    1.39e-007
-                       Ca[13C][18O]3(s)    1.43e-012    4.76e-014    9.49e-011
-                           Ca[14C]O3(s)    2.90e-015    2.76e-017    1.93e-013
-                      Ca[14C]O2[18O](s)    1.79e-017    1.70e-019    1.19e-015
-                      Ca[14C]O[18O]2(s)    3.66e-020    3.49e-022    2.43e-018
-                       Ca[14C][18O]3(s)    2.51e-023    2.39e-025    1.67e-021
-
---------------------------------Isotope Ratios---------------------------------
-
-            Isotope Ratio	       Ratio	    Input Units
-
-     R(18O)              	1.99519e-003	        -4.9914  permil    
-     R(13C)              	1.11259e-002	        -4.8591  permil    
-     R(14C)              	1.94534e-013	         16.544  pmc       
-     R(18O) H2O(l)       	1.99519e-003	        -4.9929  permil    
-     R(18O) OH-          	1.92122e-003	         -41.88  permil    
-     R(18O) H3O+         	2.04132e-003	         18.015  permil    
-     R(18O) O2(aq)       	1.99519e-003	        -4.9929  permil    
-     R(13C) CO2(aq)      	1.10463e-002	        -11.981  permil    
-     R(14C) CO2(aq)      	1.91758e-013	         16.307  pmc       
-     R(18O) CO2(aq)      	2.07915e-003	         36.881  permil    
-     R(18O) HCO3-        	1.99519e-003	        -4.9929  permil    
-     R(13C) HCO3-        	1.11424e-002	        -3.3852  permil    
-     R(14C) HCO3-        	1.95109e-013	         16.592  pmc       
-     R(18O) CO3-2        	1.99519e-003	        -4.9929  permil    
-     R(13C) CO3-2        	1.11264e-002	        -4.8155  permil    
-     R(14C) CO3-2        	1.94549e-013	         16.545  pmc       
-     R(18O) Calcite      	2.05263e-003	         23.653  permil    
-     R(13C) Calcite      	1.11644e-002	        -1.4113  permil    
-     R(14C) Calcite      	1.95883e-013	         16.658  pmc       
-
---------------------------------Isotope Alphas---------------------------------
-
-                                                              1000ln(Alpha)
-                                                         ----------------------
-     Isotope Ratio                   Solution alpha      Solution        25.0 C
-
-Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
-Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
-Alpha 18O O2(aq)/H2O(l)                           1  -2.2562e-009             0
-Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1  -2.2204e-012             0
-Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
-Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1   -1.745e-009             0
-Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
-Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
-Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
-Alpha 13C Calcite/CO2(aq)                    1.0107        10.641        10.641
-Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	C                5.840e-003  5.823e-003
-	Ca               2.451e-003  2.444e-003
-	[13C]            6.498e-005  6.479e-005
-	[14C]            1.136e-015  1.133e-015
-	[18O]            1.109e-001  1.106e-001
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   6.989      Charge balance
-                                       pe  =  11.203      Adjusted to redox equilibrium
-                        Activity of water  =   0.998
-                           Ionic strength  =  7.138e-003
-                       Mass of water (kg)  =  9.971e-001
-                 Total alkalinity (eq/kg)  =  4.902e-003
-                       Total CO2 (mol/kg)  =  5.840e-003
-                      Temperature (deg C)  =  25.00
-                  Electrical balance (eq)  = -4.808e-015
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  18
-                                  Total H  = 1.110126e+002
-                                  Total O  = 5.540996e+001
-
-----------------------------Distribution of species----------------------------
-
-                                               Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
-
-   H3O+           1.111e-007  1.027e-007    -6.954    -6.989    -0.034     (0)  
-   OH-            1.063e-007  9.713e-008    -6.973    -7.013    -0.039     (0)  
-   H2O            5.556e+001  9.980e-001     1.745    -0.001     0.000     18.07
-C(-4)        0.000e+000
-   CH4            0.000e+000  0.000e+000  -124.138  -124.138     0.001     (0)  
-C(4)         5.840e-003
-   HCO3-          4.704e-003  4.303e-003    -2.328    -2.366    -0.039     (0)  
-   CO2            9.958e-004  9.975e-004    -3.002    -3.001     0.001     (0)  
-   CaHCO3+        9.932e-005  9.111e-005    -4.003    -4.040    -0.037     (0)  
-   HC[18O]O2-     9.385e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-     9.385e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   HCO2[18O]-     9.385e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   CaCO3          5.461e-006  5.470e-006    -5.263    -5.262     0.001     (0)  
-   CO[18O]        4.141e-006  4.148e-006    -5.383    -5.382     0.001     (0)  
-   CO3-2          2.801e-006  1.962e-006    -5.553    -5.707    -0.155     (0)  
-   CaHCO2[18O]+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaCO2[18O]     3.269e-008  3.274e-008    -7.486    -7.485     0.001     (0)  
-   HC[18O]O[18O]-  1.872e-008  1.713e-008    -7.728    -7.766    -0.039     (0)  
-   HCO[18O]2-     1.872e-008  1.713e-008    -7.728    -7.766    -0.039     (0)  
-   HC[18O]2O-     1.872e-008  1.713e-008    -7.728    -7.766    -0.039     (0)  
-   CO2[18O]-2     1.677e-008  1.175e-008    -7.776    -7.930    -0.155     (0)  
-Ca           2.451e-003
-   Ca+2           2.345e-003  1.659e-003    -2.630    -2.780    -0.150     (0)  
-   CaHCO3+        9.932e-005  9.111e-005    -4.003    -4.040    -0.037     (0)  
-   CaCO3          5.461e-006  5.470e-006    -5.263    -5.262     0.001     (0)  
-   CaH[13C]O3+    1.107e-006  1.015e-006    -5.956    -5.993    -0.037     (0)  
-   CaHCO2[18O]+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   Ca[13C]O3      6.076e-008  6.086e-008    -7.216    -7.216     0.001     (0)  
-   CaCO2[18O]     3.269e-008  3.274e-008    -7.486    -7.485     0.001     (0)  
-H(0)         5.864e-040
-   H2             2.932e-040  2.937e-040   -39.533   -39.532     0.001     (0)  
-O(0)         9.650e-014
-   O2             4.806e-014  4.814e-014   -13.318   -13.318     0.001     (0)  
-   O[18O]         1.918e-016  1.921e-016   -15.717   -15.717     0.001     (0)  
-[13C](-4)    0.000e+000
-   [13C]H4        0.000e+000  0.000e+000  -126.095  -126.094     0.001     (0)  
-[13C](4)     6.498e-005
-   H[13C]O3-      5.241e-005  4.795e-005    -4.281    -4.319    -0.039     (0)  
-   [13C]O2        1.100e-005  1.102e-005    -4.959    -4.958     0.001     (0)  
-   CaH[13C]O3+    1.107e-006  1.015e-006    -5.956    -5.993    -0.037     (0)  
-   H[13C][18O]O2-  1.046e-007  9.566e-008    -6.981    -7.019    -0.039     (0)  
-   H[13C]O[18O]O-  1.046e-007  9.566e-008    -6.981    -7.019    -0.039     (0)  
-   H[13C]O2[18O]-  1.046e-007  9.566e-008    -6.981    -7.019    -0.039     (0)  
-   Ca[13C]O3      6.076e-008  6.086e-008    -7.216    -7.216     0.001     (0)  
-   [13C]O[18O]    4.574e-008  4.582e-008    -7.340    -7.339     0.001     (0)  
-   [13C]O3-2      3.117e-008  2.183e-008    -7.506    -7.661    -0.155     (0)  
-   CaH[13C][18O]O2+  2.208e-009  2.026e-009    -8.656    -8.693    -0.037     (0)  
-   CaH[13C]O2[18O]+  2.208e-009  2.026e-009    -8.656    -8.693    -0.037     (0)  
-   CaH[13C]O[18O]O+  2.208e-009  2.026e-009    -8.656    -8.693    -0.037     (0)  
-   Ca[13C]O2[18O]  3.637e-010  3.643e-010    -9.439    -9.439     0.001     (0)  
-   H[13C][18O]O[18O]-  2.086e-010  1.909e-010    -9.681    -9.719    -0.039     (0)  
-   H[13C][18O]2O-  2.086e-010  1.909e-010    -9.681    -9.719    -0.039     (0)  
-   H[13C]O[18O]2-  2.086e-010  1.909e-010    -9.681    -9.719    -0.039     (0)  
-   [13C]O2[18O]-2  1.866e-010  1.307e-010    -9.729    -9.884    -0.155     (0)  
-[14C](-4)    0.000e+000
-   [14C]H4        0.000e+000  0.000e+000  -136.856  -136.855     0.001     (0)  
-[14C](4)     1.136e-015
-   H[14C]O3-      9.177e-016  8.396e-016   -15.037   -15.076    -0.039     (0)  
-   [14C]O2        1.910e-016  1.913e-016   -15.719   -15.718     0.001     (0)  
-   CaH[14C]O3+    1.938e-017  1.778e-017   -16.713   -16.750    -0.037     (0)  
-   H[14C][18O]O2-  1.831e-018  1.675e-018   -17.737   -17.776    -0.039     (0)  
-   H[14C]O[18O]O-  1.831e-018  1.675e-018   -17.737   -17.776    -0.039     (0)  
-   H[14C]O2[18O]-  1.831e-018  1.675e-018   -17.737   -17.776    -0.039     (0)  
-   Ca[14C]O3      1.062e-018  1.064e-018   -17.974   -17.973     0.001     (0)  
-   [14C]O[18O]    7.941e-019  7.954e-019   -18.100   -18.099     0.001     (0)  
-   [14C]O3-2      5.450e-019  3.818e-019   -18.264   -18.418    -0.155     (0)  
-   CaH[14C]O2[18O]+  3.866e-020  3.547e-020   -19.413   -19.450    -0.037     (0)  
-   CaH[14C][18O]O2+  3.866e-020  3.547e-020   -19.413   -19.450    -0.037     (0)  
-   CaH[14C]O[18O]O+  3.866e-020  3.547e-020   -19.413   -19.450    -0.037     (0)  
-   Ca[14C]O2[18O]  6.359e-021  6.369e-021   -20.197   -20.196     0.001     (0)  
-   H[14C]O[18O]2-  3.653e-021  3.342e-021   -20.437   -20.476    -0.039     (0)  
-   H[14C][18O]2O-  3.653e-021  3.342e-021   -20.437   -20.476    -0.039     (0)  
-   H[14C][18O]O[18O]-  3.653e-021  3.342e-021   -20.437   -20.476    -0.039     (0)  
-   [14C]O2[18O]-2  3.262e-021  2.285e-021   -20.487   -20.641    -0.155     (0)  
-[18O](-2)    1.109e-001
-   H2[18O]        1.108e-001  1.991e-003    -0.955    -2.701    -1.746     (0)  
-   HCO2[18O]-     9.385e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   HC[18O]O2-     9.385e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-     9.385e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   CO[18O]        4.141e-006  4.148e-006    -5.383    -5.382     0.001     (0)  
-   CaHCO2[18O]+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-[18O](0)     1.922e-016
-   O[18O]         1.918e-016  1.921e-016   -15.717   -15.717     0.001     (0)  
-   [18O]2         1.913e-019  1.916e-019   -18.718   -18.718     0.001     (0)  
-
-------------------------------Saturation indices-------------------------------
-
-	Phase               SI   log IAP   log K(298 K,   1 atm)
-
-	[13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
-	[13C]H4(g)     -123.23   -126.09   -2.86  [13C]H4
-	[13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
-	[13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
-	[14C][18O]2(g)  -19.61    -21.12   -1.50  [14C][18O]2
-	[14C]H4(g)     -133.99   -136.85   -2.86  [14C]H4
-	[14C]O2(g)      -14.25    -15.72   -1.47  [14C]O2
-	[14C]O[18O](g)  -16.63    -18.42   -1.79  [14C]O[18O]
-	[18O]2(g)       -16.43    -18.72   -2.29  [18O]2
-	C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
-	Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
-	Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
-	Ca[13C]O3(s)     -1.96      6.24    8.20  Ca[13C]O3
-	Ca[13C]O[18O]2(s)  -6.86      0.84    7.69  Ca[13C]O[18O]2
-	Ca[14C][18O]3(s) -20.78    -12.62    8.15  Ca[14C][18O]3
-	Ca[14C]O2[18O](s) -14.93     -7.22    7.70  Ca[14C]O2[18O]
-	Ca[14C]O3(s)    -12.72     -4.52    8.19  Ca[14C]O3
-	Ca[14C]O[18O]2(s) -17.61     -9.92    7.69  Ca[14C]O[18O]2
-	CaC[18O]3(s)     -8.07      0.09    8.16  CaC[18O]3
-	CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
-	CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
-	Calcite          -0.01     -8.49   -8.48  CaCO3
-	CH4(g)         -121.28   -124.14   -2.86  CH4
-	CO2(g)           -1.53     -3.00   -1.47  CO2
-	CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-	H2(g)           -36.38    -39.53   -3.15  H2
-	H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
-	H2O(g)           -1.51     -0.00    1.51  H2O
-	O2(g)           -10.43    -13.32   -2.89  O2
-	O[18O](g)       -13.13    -16.02   -2.89  O[18O]
-
-
-Reaction step 36.
-
-Using solution 1.	
-Using solid solution assemblage 1.	With [14C]
-Using reaction 1.	
-
-Reaction 1.	
-
-	 5.000e-004 moles of the following reaction have been added:
-
-	                 Relative
-	Reactant            moles
-
-	CaCO2[18O](s)        0.00608
-	CaCO[18O]2(s)        0.00001
-	CaC[18O]3(s)         0.00000
-	Ca[13C]O2[18O](s)      0.00007
-	Ca[13C]O3(s)         0.01101
-	Ca[13C]O[18O]2(s)      0.00000
-	Ca[13C][18O]3(s)      0.00000
-	Calcite              0.98283
-
-	                 Relative
-	Element             moles
-	C                    0.98893
-	Ca                   1.00000
-	O                    2.99384
-	[13C]                0.01108
-	[18O]                0.00618
-
-----------------------------------User print-----------------------------------
-
-Calcite added:            36  1.8000e-002  5.0000e-004 
-
---------------------------------Solid solutions--------------------------------
-
-
-Solid solution                Component        Moles  Delta moles   Mole fract
-
-Calcite                                    1.56e-002
-                                Calcite    1.53e-002    4.91e-004    9.83e-001
-                          CaCO2[18O](s)    9.42e-005    3.03e-006    6.05e-003
-                          CaCO[18O]2(s)    1.93e-007    6.21e-009    1.24e-005
-                           CaC[18O]3(s)    1.32e-010    4.25e-012    8.50e-009
-                           Ca[13C]O3(s)    1.71e-004    5.50e-006    1.10e-002
-                      Ca[13C]O2[18O](s)    1.05e-006    3.39e-008    6.76e-005
-                      Ca[13C]O[18O]2(s)    2.16e-009    6.95e-011    1.39e-007
-                       Ca[13C][18O]3(s)    1.48e-012    4.76e-014    9.49e-011
-                           Ca[14C]O3(s)    2.93e-015    2.63e-017    1.88e-013
-                      Ca[14C]O2[18O](s)    1.80e-017    1.62e-019    1.16e-015
-                      Ca[14C]O[18O]2(s)    3.70e-020    3.32e-022    2.38e-018
-                       Ca[14C][18O]3(s)    2.53e-023    2.27e-025    1.63e-021
-
---------------------------------Isotope Ratios---------------------------------
-
-            Isotope Ratio	       Ratio	    Input Units
-
-     R(18O)              	1.99519e-003	        -4.9912  permil    
-     R(13C)              	1.11268e-002	        -4.7781  permil    
-     R(14C)              	1.89990e-013	         16.157  pmc       
-     R(18O) H2O(l)       	1.99519e-003	        -4.9927  permil    
-     R(18O) OH-          	1.92122e-003	         -41.88  permil    
-     R(18O) H3O+         	2.04132e-003	         18.015  permil    
-     R(18O) O2(aq)       	1.99519e-003	        -4.9927  permil    
-     R(13C) CO2(aq)      	1.10472e-002	          -11.9  permil    
-     R(14C) CO2(aq)      	1.87278e-013	         15.927  pmc       
-     R(18O) CO2(aq)      	2.07915e-003	         36.881  permil    
-     R(18O) HCO3-        	1.99519e-003	        -4.9927  permil    
-     R(13C) HCO3-        	1.11433e-002	        -3.3041  permil    
-     R(14C) HCO3-        	1.90551e-013	         16.205  pmc       
-     R(18O) CO3-2        	1.99519e-003	        -4.9927  permil    
-     R(13C) CO3-2        	1.11273e-002	        -4.7344  permil    
-     R(14C) CO3-2        	1.90005e-013	         16.158  pmc       
-     R(18O) Calcite      	2.05263e-003	         23.654  permil    
-     R(13C) Calcite      	1.11653e-002	          -1.33  permil    
-     R(14C) Calcite      	1.91307e-013	         16.269  pmc       
-
---------------------------------Isotope Alphas---------------------------------
-
-                                                              1000ln(Alpha)
-                                                         ----------------------
-     Isotope Ratio                   Solution alpha      Solution        25.0 C
-
-Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
-Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
-Alpha 18O O2(aq)/H2O(l)                           1  -2.2214e-009             0
-Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1  -4.1078e-012             0
-Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
-Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1  -1.6727e-009             0
-Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
-Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
-Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
-Alpha 13C Calcite/CO2(aq)                    1.0107        10.641        10.641
-Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	C                5.840e-003  5.823e-003
-	Ca               2.451e-003  2.444e-003
-	[13C]            6.498e-005  6.479e-005
-	[14C]            1.110e-015  1.106e-015
-	[18O]            1.109e-001  1.106e-001
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   6.989      Charge balance
-                                       pe  =  11.176      Adjusted to redox equilibrium
-                        Activity of water  =   0.998
-                           Ionic strength  =  7.138e-003
-                       Mass of water (kg)  =  9.971e-001
-                 Total alkalinity (eq/kg)  =  4.902e-003
-                       Total CO2 (mol/kg)  =  5.840e-003
-                      Temperature (deg C)  =  25.00
-                  Electrical balance (eq)  = -4.795e-015
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =   9
-                                  Total H  = 1.110126e+002
-                                  Total O  = 5.540996e+001
-
-----------------------------Distribution of species----------------------------
-
-                                               Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
-
-   H3O+           1.111e-007  1.027e-007    -6.954    -6.989    -0.034     (0)  
-   OH-            1.063e-007  9.713e-008    -6.973    -7.013    -0.039     (0)  
-   H2O            5.556e+001  9.980e-001     1.745    -0.001     0.000     18.07
-C(-4)        0.000e+000
-   CH4            0.000e+000  0.000e+000  -123.921  -123.920     0.001     (0)  
-C(4)         5.840e-003
-   HCO3-          4.704e-003  4.303e-003    -2.328    -2.366    -0.039     (0)  
-   CO2            9.958e-004  9.975e-004    -3.002    -3.001     0.001     (0)  
-   CaHCO3+        9.932e-005  9.111e-005    -4.003    -4.040    -0.037     (0)  
-   HCO[18O]O-     9.385e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   HCO2[18O]-     9.385e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   HC[18O]O2-     9.385e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   CaCO3          5.461e-006  5.470e-006    -5.263    -5.262     0.001     (0)  
-   CO[18O]        4.141e-006  4.148e-006    -5.383    -5.382     0.001     (0)  
-   CO3-2          2.801e-006  1.962e-006    -5.553    -5.707    -0.155     (0)  
-   CaHCO2[18O]+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaCO2[18O]     3.269e-008  3.274e-008    -7.486    -7.485     0.001     (0)  
-   HC[18O]O[18O]-  1.872e-008  1.713e-008    -7.728    -7.766    -0.039     (0)  
-   HCO[18O]2-     1.872e-008  1.713e-008    -7.728    -7.766    -0.039     (0)  
-   HC[18O]2O-     1.872e-008  1.713e-008    -7.728    -7.766    -0.039     (0)  
-   CO2[18O]-2     1.677e-008  1.175e-008    -7.776    -7.930    -0.155     (0)  
-Ca           2.451e-003
-   Ca+2           2.345e-003  1.659e-003    -2.630    -2.780    -0.150     (0)  
-   CaHCO3+        9.932e-005  9.111e-005    -4.003    -4.040    -0.037     (0)  
-   CaCO3          5.461e-006  5.470e-006    -5.263    -5.262     0.001     (0)  
-   CaH[13C]O3+    1.107e-006  1.015e-006    -5.956    -5.993    -0.037     (0)  
-   CaHCO2[18O]+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   Ca[13C]O3      6.076e-008  6.086e-008    -7.216    -7.216     0.001     (0)  
-   CaCO2[18O]     3.269e-008  3.274e-008    -7.486    -7.485     0.001     (0)  
-H(0)         6.646e-040
-   H2             3.323e-040  3.328e-040   -39.478   -39.478     0.001     (0)  
-O(0)         7.513e-014
-   O2             3.742e-014  3.748e-014   -13.427   -13.426     0.001     (0)  
-   O[18O]         1.493e-016  1.496e-016   -15.826   -15.825     0.001     (0)  
-[13C](-4)    0.000e+000
-   [13C]H4        0.000e+000  0.000e+000  -125.878  -125.877     0.001     (0)  
-[13C](4)     6.498e-005
-   H[13C]O3-      5.241e-005  4.795e-005    -4.281    -4.319    -0.039     (0)  
-   [13C]O2        1.100e-005  1.102e-005    -4.959    -4.958     0.001     (0)  
-   CaH[13C]O3+    1.107e-006  1.015e-006    -5.956    -5.993    -0.037     (0)  
-   H[13C]O[18O]O-  1.046e-007  9.567e-008    -6.981    -7.019    -0.039     (0)  
-   H[13C]O2[18O]-  1.046e-007  9.567e-008    -6.981    -7.019    -0.039     (0)  
-   H[13C][18O]O2-  1.046e-007  9.567e-008    -6.981    -7.019    -0.039     (0)  
-   Ca[13C]O3      6.076e-008  6.086e-008    -7.216    -7.216     0.001     (0)  
-   [13C]O[18O]    4.575e-008  4.582e-008    -7.340    -7.339     0.001     (0)  
-   [13C]O3-2      3.117e-008  2.184e-008    -7.506    -7.661    -0.155     (0)  
-   CaH[13C]O2[18O]+  2.208e-009  2.026e-009    -8.656    -8.693    -0.037     (0)  
-   CaH[13C]O[18O]O+  2.208e-009  2.026e-009    -8.656    -8.693    -0.037     (0)  
-   CaH[13C][18O]O2+  2.208e-009  2.026e-009    -8.656    -8.693    -0.037     (0)  
-   Ca[13C]O2[18O]  3.637e-010  3.643e-010    -9.439    -9.439     0.001     (0)  
-   H[13C][18O]O[18O]-  2.086e-010  1.909e-010    -9.681    -9.719    -0.039     (0)  
-   H[13C][18O]2O-  2.086e-010  1.909e-010    -9.681    -9.719    -0.039     (0)  
-   H[13C]O[18O]2-  2.086e-010  1.909e-010    -9.681    -9.719    -0.039     (0)  
-   [13C]O2[18O]-2  1.866e-010  1.307e-010    -9.729    -9.884    -0.155     (0)  
-[14C](-4)    0.000e+000
-   [14C]H4        0.000e+000  0.000e+000  -136.648  -136.648     0.001     (0)  
-[14C](4)     1.110e-015
-   H[14C]O3-      8.963e-016  8.200e-016   -15.048   -15.086    -0.039     (0)  
-   [14C]O2        1.865e-016  1.868e-016   -15.729   -15.729     0.001     (0)  
-   CaH[14C]O3+    1.893e-017  1.736e-017   -16.723   -16.760    -0.037     (0)  
-   H[14C][18O]O2-  1.788e-018  1.636e-018   -17.748   -17.786    -0.039     (0)  
-   H[14C]O[18O]O-  1.788e-018  1.636e-018   -17.748   -17.786    -0.039     (0)  
-   H[14C]O2[18O]-  1.788e-018  1.636e-018   -17.748   -17.786    -0.039     (0)  
-   Ca[14C]O3      1.038e-018  1.039e-018   -17.984   -17.983     0.001     (0)  
-   [14C]O[18O]    7.755e-019  7.768e-019   -18.110   -18.110     0.001     (0)  
-   [14C]O3-2      5.322e-019  3.729e-019   -18.274   -18.428    -0.155     (0)  
-   CaH[14C]O2[18O]+  3.776e-020  3.464e-020   -19.423   -19.460    -0.037     (0)  
-   CaH[14C][18O]O2+  3.776e-020  3.464e-020   -19.423   -19.460    -0.037     (0)  
-   CaH[14C]O[18O]O+  3.776e-020  3.464e-020   -19.423   -19.460    -0.037     (0)  
-   Ca[14C]O2[18O]  6.210e-021  6.221e-021   -20.207   -20.206     0.001     (0)  
-   H[14C][18O]2O-  3.568e-021  3.264e-021   -20.448   -20.486    -0.039     (0)  
-   H[14C][18O]O[18O]-  3.568e-021  3.264e-021   -20.448   -20.486    -0.039     (0)  
-   H[14C]O[18O]2-  3.568e-021  3.264e-021   -20.448   -20.486    -0.039     (0)  
-   [14C]O2[18O]-2  3.186e-021  2.232e-021   -20.497   -20.651    -0.155     (0)  
-[18O](-2)    1.109e-001
-   H2[18O]        1.108e-001  1.991e-003    -0.955    -2.701    -1.746     (0)  
-   HCO2[18O]-     9.385e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   HC[18O]O2-     9.385e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-     9.385e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   CO[18O]        4.141e-006  4.148e-006    -5.383    -5.382     0.001     (0)  
-   CaHCO2[18O]+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-[18O](0)     1.496e-016
-   O[18O]         1.493e-016  1.496e-016   -15.826   -15.825     0.001     (0)  
-   [18O]2         1.490e-019  1.492e-019   -18.827   -18.826     0.001     (0)  
-
-------------------------------Saturation indices-------------------------------
-
-	Phase               SI   log IAP   log K(298 K,   1 atm)
-
-	[13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
-	[13C]H4(g)     -123.02   -125.88   -2.86  [13C]H4
-	[13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
-	[13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
-	[14C][18O]2(g)  -19.63    -21.13   -1.50  [14C][18O]2
-	[14C]H4(g)     -133.79   -136.65   -2.86  [14C]H4
-	[14C]O2(g)      -14.26    -15.73   -1.47  [14C]O2
-	[14C]O[18O](g)  -16.64    -18.43   -1.79  [14C]O[18O]
-	[18O]2(g)       -16.54    -18.83   -2.29  [18O]2
-	C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
-	Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
-	Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
-	Ca[13C]O3(s)     -1.96      6.24    8.20  Ca[13C]O3
-	Ca[13C]O[18O]2(s)  -6.86      0.84    7.69  Ca[13C]O[18O]2
-	Ca[14C][18O]3(s) -20.79    -12.63    8.15  Ca[14C][18O]3
-	Ca[14C]O2[18O](s) -14.94     -7.23    7.70  Ca[14C]O2[18O]
-	Ca[14C]O3(s)    -12.73     -4.53    8.19  Ca[14C]O3
-	Ca[14C]O[18O]2(s) -17.62     -9.93    7.69  Ca[14C]O[18O]2
-	CaC[18O]3(s)     -8.07      0.09    8.16  CaC[18O]3
-	CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
-	CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
-	Calcite          -0.01     -8.49   -8.48  CaCO3
-	CH4(g)         -121.06   -123.92   -2.86  CH4
-	CO2(g)           -1.53     -3.00   -1.47  CO2
-	CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-	H2(g)           -36.33    -39.48   -3.15  H2
-	H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
-	H2O(g)           -1.51     -0.00    1.51  H2O
-	O2(g)           -10.53    -13.43   -2.89  O2
-	O[18O](g)       -13.23    -16.13   -2.89  O[18O]
-
-
-Reaction step 37.
-
-Using solution 1.	
-Using solid solution assemblage 1.	With [14C]
-Using reaction 1.	
-
-Reaction 1.	
-
-	 5.000e-004 moles of the following reaction have been added:
-
-	                 Relative
-	Reactant            moles
-
-	CaCO2[18O](s)        0.00608
-	CaCO[18O]2(s)        0.00001
-	CaC[18O]3(s)         0.00000
-	Ca[13C]O2[18O](s)      0.00007
-	Ca[13C]O3(s)         0.01101
-	Ca[13C]O[18O]2(s)      0.00000
-	Ca[13C][18O]3(s)      0.00000
-	Calcite              0.98283
-
-	                 Relative
-	Element             moles
-	C                    0.98893
-	Ca                   1.00000
-	O                    2.99384
-	[13C]                0.01108
-	[18O]                0.00618
-
-----------------------------------User print-----------------------------------
-
-Calcite added:            37  1.8500e-002  5.0000e-004 
-
---------------------------------Solid solutions--------------------------------
-
-
-Solid solution                Component        Moles  Delta moles   Mole fract
-
-Calcite                                    1.61e-002
-                                Calcite    1.58e-002    4.91e-004    9.83e-001
-                          CaCO2[18O](s)    9.72e-005    3.03e-006    6.05e-003
-                          CaCO[18O]2(s)    1.99e-007    6.21e-009    1.24e-005
-                           CaC[18O]3(s)    1.36e-010    4.25e-012    8.50e-009
-                           Ca[13C]O3(s)    1.76e-004    5.50e-006    1.10e-002
-                      Ca[13C]O2[18O](s)    1.09e-006    3.39e-008    6.76e-005
-                      Ca[13C]O[18O]2(s)    2.23e-009    6.95e-011    1.39e-007
-                       Ca[13C][18O]3(s)    1.52e-012    4.76e-014    9.49e-011
-                           Ca[14C]O3(s)    2.95e-015    2.51e-017    1.84e-013
-                      Ca[14C]O2[18O](s)    1.82e-017    1.55e-019    1.13e-015
-                      Ca[14C]O[18O]2(s)    3.73e-020    3.17e-022    2.32e-018
-                       Ca[14C][18O]3(s)    2.55e-023    2.17e-025    1.59e-021
-
---------------------------------Isotope Ratios---------------------------------
-
-            Isotope Ratio	       Ratio	    Input Units
-
-     R(18O)              	1.99519e-003	        -4.9911  permil    
-     R(13C)              	1.11276e-002	        -4.7007  permil    
-     R(14C)              	1.85653e-013	         15.788  pmc       
-     R(18O) H2O(l)       	1.99519e-003	        -4.9926  permil    
-     R(18O) OH-          	1.92122e-003	         -41.88  permil    
-     R(18O) H3O+         	2.04132e-003	         18.015  permil    
-     R(18O) O2(aq)       	1.99519e-003	        -4.9926  permil    
-     R(13C) CO2(aq)      	1.10480e-002	        -11.824  permil    
-     R(14C) CO2(aq)      	1.83003e-013	         15.563  pmc       
-     R(18O) CO2(aq)      	2.07915e-003	         36.881  permil    
-     R(18O) HCO3-        	1.99519e-003	        -4.9926  permil    
-     R(13C) HCO3-        	1.11441e-002	        -3.2267  permil    
-     R(14C) HCO3-        	1.86202e-013	         15.835  pmc       
-     R(18O) CO3-2        	1.99519e-003	        -4.9926  permil    
-     R(13C) CO3-2        	1.11281e-002	        -4.6571  permil    
-     R(14C) CO3-2        	1.85667e-013	          15.79  pmc       
-     R(18O) Calcite      	2.05263e-003	         23.654  permil    
-     R(13C) Calcite      	1.11662e-002	        -1.2524  permil    
-     R(14C) Calcite      	1.86940e-013	         15.898  pmc       
-
---------------------------------Isotope Alphas---------------------------------
-
-                                                              1000ln(Alpha)
-                                                         ----------------------
-     Isotope Ratio                   Solution alpha      Solution        25.0 C
-
-Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
-Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
-Alpha 18O O2(aq)/H2O(l)                           1  -2.2548e-009             0
-Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1  -8.8818e-013             0
-Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
-Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1  -1.7013e-009             0
-Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
-Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
-Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
-Alpha 13C Calcite/CO2(aq)                    1.0107        10.641        10.641
-Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	C                5.840e-003  5.823e-003
-	Ca               2.451e-003  2.444e-003
-	[13C]            6.499e-005  6.480e-005
-	[14C]            1.084e-015  1.081e-015
-	[18O]            1.109e-001  1.106e-001
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   6.989      Charge balance
-                                       pe  =  11.205      Adjusted to redox equilibrium
-                        Activity of water  =   0.998
-                           Ionic strength  =  7.138e-003
-                       Mass of water (kg)  =  9.971e-001
-                 Total alkalinity (eq/kg)  =  4.902e-003
-                       Total CO2 (mol/kg)  =  5.840e-003
-                      Temperature (deg C)  =  25.00
-                  Electrical balance (eq)  = -4.783e-015
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =   9
-                                  Total H  = 1.110126e+002
-                                  Total O  = 5.540996e+001
-
-----------------------------Distribution of species----------------------------
-
-                                               Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
-
-   H3O+           1.111e-007  1.027e-007    -6.954    -6.989    -0.034     (0)  
-   OH-            1.063e-007  9.713e-008    -6.973    -7.013    -0.039     (0)  
-   H2O            5.556e+001  9.980e-001     1.745    -0.001     0.000     18.07
-C(-4)        0.000e+000
-   CH4            0.000e+000  0.000e+000  -124.152  -124.151     0.001     (0)  
-C(4)         5.840e-003
-   HCO3-          4.704e-003  4.303e-003    -2.328    -2.366    -0.039     (0)  
-   CO2            9.958e-004  9.975e-004    -3.002    -3.001     0.001     (0)  
-   CaHCO3+        9.932e-005  9.111e-005    -4.003    -4.040    -0.037     (0)  
-   HCO2[18O]-     9.385e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   HC[18O]O2-     9.385e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-     9.385e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   CaCO3          5.461e-006  5.470e-006    -5.263    -5.262     0.001     (0)  
-   CO[18O]        4.141e-006  4.148e-006    -5.383    -5.382     0.001     (0)  
-   CO3-2          2.801e-006  1.962e-006    -5.553    -5.707    -0.155     (0)  
-   CaHCO2[18O]+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaCO2[18O]     3.269e-008  3.274e-008    -7.486    -7.485     0.001     (0)  
-   HC[18O]O[18O]-  1.872e-008  1.713e-008    -7.728    -7.766    -0.039     (0)  
-   HCO[18O]2-     1.872e-008  1.713e-008    -7.728    -7.766    -0.039     (0)  
-   HC[18O]2O-     1.872e-008  1.713e-008    -7.728    -7.766    -0.039     (0)  
-   CO2[18O]-2     1.677e-008  1.175e-008    -7.776    -7.930    -0.155     (0)  
-Ca           2.451e-003
-   Ca+2           2.345e-003  1.659e-003    -2.630    -2.780    -0.150     (0)  
-   CaHCO3+        9.932e-005  9.111e-005    -4.003    -4.040    -0.037     (0)  
-   CaCO3          5.461e-006  5.470e-006    -5.263    -5.262     0.001     (0)  
-   CaH[13C]O3+    1.107e-006  1.015e-006    -5.956    -5.993    -0.037     (0)  
-   CaHCO2[18O]+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   Ca[13C]O3      6.077e-008  6.087e-008    -7.216    -7.216     0.001     (0)  
-   CaCO2[18O]     3.269e-008  3.274e-008    -7.486    -7.485     0.001     (0)  
-H(0)         5.818e-040
-   H2             2.909e-040  2.914e-040   -39.536   -39.536     0.001     (0)  
-O(0)         9.803e-014
-   O2             4.882e-014  4.890e-014   -13.311   -13.311     0.001     (0)  
-   O[18O]         1.948e-016  1.951e-016   -15.710   -15.710     0.001     (0)  
-[13C](-4)    0.000e+000
-   [13C]H4        0.000e+000  0.000e+000  -126.109  -126.108     0.001     (0)  
-[13C](4)     6.499e-005
-   H[13C]O3-      5.242e-005  4.796e-005    -4.281    -4.319    -0.039     (0)  
-   [13C]O2        1.100e-005  1.102e-005    -4.959    -4.958     0.001     (0)  
-   CaH[13C]O3+    1.107e-006  1.015e-006    -5.956    -5.993    -0.037     (0)  
-   H[13C]O2[18O]-  1.046e-007  9.568e-008    -6.981    -7.019    -0.039     (0)  
-   H[13C][18O]O2-  1.046e-007  9.568e-008    -6.981    -7.019    -0.039     (0)  
-   H[13C]O[18O]O-  1.046e-007  9.568e-008    -6.981    -7.019    -0.039     (0)  
-   Ca[13C]O3      6.077e-008  6.087e-008    -7.216    -7.216     0.001     (0)  
-   [13C]O[18O]    4.575e-008  4.582e-008    -7.340    -7.339     0.001     (0)  
-   [13C]O3-2      3.117e-008  2.184e-008    -7.506    -7.661    -0.155     (0)  
-   CaH[13C]O[18O]O+  2.208e-009  2.026e-009    -8.656    -8.693    -0.037     (0)  
-   CaH[13C][18O]O2+  2.208e-009  2.026e-009    -8.656    -8.693    -0.037     (0)  
-   CaH[13C]O2[18O]+  2.208e-009  2.026e-009    -8.656    -8.693    -0.037     (0)  
-   Ca[13C]O2[18O]  3.637e-010  3.643e-010    -9.439    -9.439     0.001     (0)  
-   H[13C][18O]O[18O]-  2.087e-010  1.909e-010    -9.681    -9.719    -0.039     (0)  
-   H[13C][18O]2O-  2.087e-010  1.909e-010    -9.681    -9.719    -0.039     (0)  
-   H[13C]O[18O]2-  2.087e-010  1.909e-010    -9.681    -9.719    -0.039     (0)  
-   [13C]O2[18O]-2  1.866e-010  1.307e-010    -9.729    -9.884    -0.155     (0)  
-[14C](-4)    0.000e+000
-   [14C]H4        0.000e+000  0.000e+000  -136.889  -136.889     0.001     (0)  
-[14C](4)     1.084e-015
-   H[14C]O3-      8.758e-016  8.013e-016   -15.058   -15.096    -0.039     (0)  
-   [14C]O2        1.822e-016  1.825e-016   -15.739   -15.739     0.001     (0)  
-   CaH[14C]O3+    1.849e-017  1.697e-017   -16.733   -16.770    -0.037     (0)  
-   H[14C][18O]O2-  1.747e-018  1.599e-018   -17.758   -17.796    -0.039     (0)  
-   H[14C]O[18O]O-  1.747e-018  1.599e-018   -17.758   -17.796    -0.039     (0)  
-   H[14C]O2[18O]-  1.747e-018  1.599e-018   -17.758   -17.796    -0.039     (0)  
-   Ca[14C]O3      1.014e-018  1.016e-018   -17.994   -17.993     0.001     (0)  
-   [14C]O[18O]    7.578e-019  7.591e-019   -18.120   -18.120     0.001     (0)  
-   [14C]O3-2      5.201e-019  3.644e-019   -18.284   -18.438    -0.155     (0)  
-   CaH[14C]O2[18O]+  3.690e-020  3.385e-020   -19.433   -19.470    -0.037     (0)  
-   CaH[14C][18O]O2+  3.690e-020  3.385e-020   -19.433   -19.470    -0.037     (0)  
-   CaH[14C]O[18O]O+  3.690e-020  3.385e-020   -19.433   -19.470    -0.037     (0)  
-   Ca[14C]O2[18O]  6.069e-021  6.079e-021   -20.217   -20.216     0.001     (0)  
-   H[14C][18O]O[18O]-  3.486e-021  3.190e-021   -20.458   -20.496    -0.039     (0)  
-   H[14C]O[18O]2-  3.486e-021  3.190e-021   -20.458   -20.496    -0.039     (0)  
-   H[14C][18O]2O-  3.486e-021  3.190e-021   -20.458   -20.496    -0.039     (0)  
-   [14C]O2[18O]-2  3.113e-021  2.181e-021   -20.507   -20.661    -0.155     (0)  
-[18O](-2)    1.109e-001
-   H2[18O]        1.108e-001  1.991e-003    -0.955    -2.701    -1.746     (0)  
-   HCO2[18O]-     9.385e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   HC[18O]O2-     9.385e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-     9.385e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   CO[18O]        4.141e-006  4.148e-006    -5.383    -5.382     0.001     (0)  
-   CaHCO2[18O]+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-[18O](0)     1.952e-016
-   O[18O]         1.948e-016  1.951e-016   -15.710   -15.710     0.001     (0)  
-   [18O]2         1.943e-019  1.947e-019   -18.711   -18.711     0.001     (0)  
-
-------------------------------Saturation indices-------------------------------
-
-	Phase               SI   log IAP   log K(298 K,   1 atm)
-
-	[13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
-	[13C]H4(g)     -123.25   -126.11   -2.86  [13C]H4
-	[13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
-	[13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
-	[14C][18O]2(g)  -19.64    -21.14   -1.50  [14C][18O]2
-	[14C]H4(g)     -134.03   -136.89   -2.86  [14C]H4
-	[14C]O2(g)      -14.27    -15.74   -1.47  [14C]O2
-	[14C]O[18O](g)  -16.65    -18.44   -1.79  [14C]O[18O]
-	[18O]2(g)       -16.42    -18.71   -2.29  [18O]2
-	C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
-	Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
-	Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
-	Ca[13C]O3(s)     -1.96      6.24    8.20  Ca[13C]O3
-	Ca[13C]O[18O]2(s)  -6.86      0.84    7.69  Ca[13C]O[18O]2
-	Ca[14C][18O]3(s) -20.80    -12.64    8.15  Ca[14C][18O]3
-	Ca[14C]O2[18O](s) -14.95     -7.24    7.70  Ca[14C]O2[18O]
-	Ca[14C]O3(s)    -12.74     -4.54    8.19  Ca[14C]O3
-	Ca[14C]O[18O]2(s) -17.63     -9.94    7.69  Ca[14C]O[18O]2
-	CaC[18O]3(s)     -8.07      0.09    8.16  CaC[18O]3
-	CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
-	CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
-	Calcite          -0.01     -8.49   -8.48  CaCO3
-	CH4(g)         -121.29   -124.15   -2.86  CH4
-	CO2(g)           -1.53     -3.00   -1.47  CO2
-	CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-	H2(g)           -36.39    -39.54   -3.15  H2
-	H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
-	H2O(g)           -1.51     -0.00    1.51  H2O
-	O2(g)           -10.42    -13.31   -2.89  O2
-	O[18O](g)       -13.12    -16.01   -2.89  O[18O]
-
-
-Reaction step 38.
-
-Using solution 1.	
-Using solid solution assemblage 1.	With [14C]
-Using reaction 1.	
-
-Reaction 1.	
-
-	 5.000e-004 moles of the following reaction have been added:
-
-	                 Relative
-	Reactant            moles
-
-	CaCO2[18O](s)        0.00608
-	CaCO[18O]2(s)        0.00001
-	CaC[18O]3(s)         0.00000
-	Ca[13C]O2[18O](s)      0.00007
-	Ca[13C]O3(s)         0.01101
-	Ca[13C]O[18O]2(s)      0.00000
-	Ca[13C][18O]3(s)      0.00000
-	Calcite              0.98283
-
-	                 Relative
-	Element             moles
-	C                    0.98893
-	Ca                   1.00000
-	O                    2.99384
-	[13C]                0.01108
-	[18O]                0.00618
-
-----------------------------------User print-----------------------------------
-
-Calcite added:            38  1.9000e-002  5.0000e-004 
-
---------------------------------Solid solutions--------------------------------
-
-
-Solid solution                Component        Moles  Delta moles   Mole fract
-
-Calcite                                    1.66e-002
-                                Calcite    1.63e-002    4.91e-004    9.83e-001
-                          CaCO2[18O](s)    1.00e-004    3.03e-006    6.05e-003
-                          CaCO[18O]2(s)    2.06e-007    6.21e-009    1.24e-005
-                           CaC[18O]3(s)    1.41e-010    4.25e-012    8.50e-009
-                           Ca[13C]O3(s)    1.82e-004    5.50e-006    1.10e-002
-                      Ca[13C]O2[18O](s)    1.12e-006    3.39e-008    6.76e-005
-                      Ca[13C]O[18O]2(s)    2.30e-009    6.95e-011    1.39e-007
-                       Ca[13C][18O]3(s)    1.57e-012    4.76e-014    9.49e-011
-                           Ca[14C]O3(s)    2.97e-015    2.40e-017    1.80e-013
-                      Ca[14C]O2[18O](s)    1.83e-017    1.48e-019    1.11e-015
-                      Ca[14C]O[18O]2(s)    3.76e-020    3.03e-022    2.27e-018
-                       Ca[14C][18O]3(s)    2.57e-023    2.07e-025    1.55e-021
-
---------------------------------Isotope Ratios---------------------------------
-
-            Isotope Ratio	       Ratio	    Input Units
-
-     R(18O)              	1.99519e-003	        -4.9909  permil    
-     R(13C)              	1.11285e-002	        -4.6269  permil    
-     R(14C)              	1.81510e-013	         15.436  pmc       
-     R(18O) H2O(l)       	1.99519e-003	        -4.9925  permil    
-     R(18O) OH-          	1.92122e-003	         -41.88  permil    
-     R(18O) H3O+         	2.04132e-003	         18.015  permil    
-     R(18O) O2(aq)       	1.99519e-003	        -4.9925  permil    
-     R(13C) CO2(aq)      	1.10488e-002	         -11.75  permil    
-     R(14C) CO2(aq)      	1.78919e-013	         15.216  pmc       
-     R(18O) CO2(aq)      	2.07915e-003	         36.881  permil    
-     R(18O) HCO3-        	1.99519e-003	        -4.9925  permil    
-     R(13C) HCO3-        	1.11450e-002	        -3.1527  permil    
-     R(14C) HCO3-        	1.82046e-013	         15.482  pmc       
-     R(18O) CO3-2        	1.99519e-003	        -4.9925  permil    
-     R(13C) CO3-2        	1.11290e-002	        -4.5833  permil    
-     R(14C) CO3-2        	1.81524e-013	         15.437  pmc       
-     R(18O) Calcite      	2.05263e-003	         23.654  permil    
-     R(13C) Calcite      	1.11670e-002	        -1.1783  permil    
-     R(14C) Calcite      	1.82768e-013	         15.543  pmc       
-
---------------------------------Isotope Alphas---------------------------------
-
-                                                              1000ln(Alpha)
-                                                         ----------------------
-     Isotope Ratio                   Solution alpha      Solution        25.0 C
-
-Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
-Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
-Alpha 18O O2(aq)/H2O(l)                           1   -2.261e-009             0
-Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1  -2.7756e-012             0
-Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
-Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1  -1.8243e-009             0
-Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
-Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
-Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
-Alpha 13C Calcite/CO2(aq)                    1.0107        10.641        10.641
-Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	C                5.840e-003  5.823e-003
-	Ca               2.451e-003  2.444e-003
-	[13C]            6.499e-005  6.480e-005
-	[14C]            1.060e-015  1.057e-015
-	[18O]            1.109e-001  1.106e-001
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   6.989      Charge balance
-                                       pe  =  11.242      Adjusted to redox equilibrium
-                        Activity of water  =   0.998
-                           Ionic strength  =  7.138e-003
-                       Mass of water (kg)  =  9.971e-001
-                 Total alkalinity (eq/kg)  =  4.902e-003
-                       Total CO2 (mol/kg)  =  5.840e-003
-                      Temperature (deg C)  =  25.00
-                  Electrical balance (eq)  = -4.768e-015
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =   9
-                                  Total H  = 1.110126e+002
-                                  Total O  = 5.540996e+001
-
-----------------------------Distribution of species----------------------------
-
-                                               Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
-
-   H3O+           1.111e-007  1.027e-007    -6.954    -6.989    -0.034     (0)  
-   OH-            1.063e-007  9.713e-008    -6.973    -7.013    -0.039     (0)  
-   H2O            5.556e+001  9.980e-001     1.745    -0.001     0.000     18.07
-C(-4)        0.000e+000
-   CH4            0.000e+000  0.000e+000  -124.446  -124.445     0.001     (0)  
-C(4)         5.840e-003
-   HCO3-          4.704e-003  4.303e-003    -2.328    -2.366    -0.039     (0)  
-   CO2            9.958e-004  9.975e-004    -3.002    -3.001     0.001     (0)  
-   CaHCO3+        9.932e-005  9.111e-005    -4.003    -4.040    -0.037     (0)  
-   HC[18O]O2-     9.385e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-     9.385e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   HCO2[18O]-     9.385e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   CaCO3          5.461e-006  5.470e-006    -5.263    -5.262     0.001     (0)  
-   CO[18O]        4.141e-006  4.148e-006    -5.383    -5.382     0.001     (0)  
-   CO3-2          2.801e-006  1.962e-006    -5.553    -5.707    -0.155     (0)  
-   CaHCO2[18O]+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaCO2[18O]     3.269e-008  3.274e-008    -7.486    -7.485     0.001     (0)  
-   HC[18O]O[18O]-  1.872e-008  1.713e-008    -7.728    -7.766    -0.039     (0)  
-   HCO[18O]2-     1.872e-008  1.713e-008    -7.728    -7.766    -0.039     (0)  
-   HC[18O]2O-     1.872e-008  1.713e-008    -7.728    -7.766    -0.039     (0)  
-   CO2[18O]-2     1.677e-008  1.175e-008    -7.776    -7.930    -0.155     (0)  
-Ca           2.451e-003
-   Ca+2           2.345e-003  1.659e-003    -2.630    -2.780    -0.150     (0)  
-   CaHCO3+        9.932e-005  9.111e-005    -4.003    -4.040    -0.037     (0)  
-   CaCO3          5.461e-006  5.470e-006    -5.263    -5.262     0.001     (0)  
-   CaH[13C]O3+    1.107e-006  1.015e-006    -5.956    -5.993    -0.037     (0)  
-   CaHCO2[18O]+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   Ca[13C]O3      6.077e-008  6.087e-008    -7.216    -7.216     0.001     (0)  
-   CaCO2[18O]     3.269e-008  3.274e-008    -7.486    -7.485     0.001     (0)  
-H(0)         4.913e-040
-   H2             2.457e-040  2.461e-040   -39.610   -39.609     0.001     (0)  
-O(0)         1.375e-013
-   O2             6.845e-014  6.857e-014   -13.165   -13.164     0.001     (0)  
-   O[18O]         2.732e-016  2.736e-016   -15.564   -15.563     0.001     (0)  
-[13C](-4)    0.000e+000
-   [13C]H4        0.000e+000  0.000e+000  -126.402  -126.401     0.001     (0)  
-[13C](4)     6.499e-005
-   H[13C]O3-      5.242e-005  4.796e-005    -4.280    -4.319    -0.039     (0)  
-   [13C]O2        1.100e-005  1.102e-005    -4.959    -4.958     0.001     (0)  
-   CaH[13C]O3+    1.107e-006  1.015e-006    -5.956    -5.993    -0.037     (0)  
-   H[13C][18O]O2-  1.046e-007  9.569e-008    -6.981    -7.019    -0.039     (0)  
-   H[13C]O[18O]O-  1.046e-007  9.569e-008    -6.981    -7.019    -0.039     (0)  
-   H[13C]O2[18O]-  1.046e-007  9.569e-008    -6.981    -7.019    -0.039     (0)  
-   Ca[13C]O3      6.077e-008  6.087e-008    -7.216    -7.216     0.001     (0)  
-   [13C]O[18O]    4.575e-008  4.583e-008    -7.340    -7.339     0.001     (0)  
-   [13C]O3-2      3.117e-008  2.184e-008    -7.506    -7.661    -0.155     (0)  
-   CaH[13C][18O]O2+  2.209e-009  2.026e-009    -8.656    -8.693    -0.037     (0)  
-   CaH[13C]O2[18O]+  2.209e-009  2.026e-009    -8.656    -8.693    -0.037     (0)  
-   CaH[13C]O[18O]O+  2.209e-009  2.026e-009    -8.656    -8.693    -0.037     (0)  
-   Ca[13C]O2[18O]  3.638e-010  3.644e-010    -9.439    -9.438     0.001     (0)  
-   H[13C][18O]O[18O]-  2.087e-010  1.909e-010    -9.681    -9.719    -0.039     (0)  
-   H[13C][18O]2O-  2.087e-010  1.909e-010    -9.681    -9.719    -0.039     (0)  
-   H[13C]O[18O]2-  2.087e-010  1.909e-010    -9.681    -9.719    -0.039     (0)  
-   [13C]O2[18O]-2  1.866e-010  1.307e-010    -9.729    -9.884    -0.155     (0)  
-[14C](-4)    0.000e+000
-   [14C]H4        0.000e+000  0.000e+000  -137.193  -137.192     0.001     (0)  
-[14C](4)     1.060e-015
-   H[14C]O3-      8.563e-016  7.834e-016   -15.067   -15.106    -0.039     (0)  
-   [14C]O2        1.782e-016  1.785e-016   -15.749   -15.748     0.001     (0)  
-   CaH[14C]O3+    1.808e-017  1.659e-017   -16.743   -16.780    -0.037     (0)  
-   H[14C][18O]O2-  1.708e-018  1.563e-018   -17.767   -17.806    -0.039     (0)  
-   H[14C]O[18O]O-  1.708e-018  1.563e-018   -17.767   -17.806    -0.039     (0)  
-   H[14C]O2[18O]-  1.708e-018  1.563e-018   -17.767   -17.806    -0.039     (0)  
-   Ca[14C]O3      9.912e-019  9.929e-019   -18.004   -18.003     0.001     (0)  
-   [14C]O[18O]    7.409e-019  7.421e-019   -18.130   -18.130     0.001     (0)  
-   [14C]O3-2      5.085e-019  3.562e-019   -18.294   -18.448    -0.155     (0)  
-   CaH[14C]O2[18O]+  3.608e-020  3.309e-020   -19.443   -19.480    -0.037     (0)  
-   CaH[14C][18O]O2+  3.608e-020  3.309e-020   -19.443   -19.480    -0.037     (0)  
-   CaH[14C]O[18O]O+  3.608e-020  3.309e-020   -19.443   -19.480    -0.037     (0)  
-   Ca[14C]O2[18O]  5.933e-021  5.943e-021   -20.227   -20.226     0.001     (0)  
-   H[14C]O[18O]2-  3.409e-021  3.118e-021   -20.467   -20.506    -0.039     (0)  
-   H[14C][18O]2O-  3.409e-021  3.118e-021   -20.467   -20.506    -0.039     (0)  
-   H[14C][18O]O[18O]-  3.409e-021  3.118e-021   -20.467   -20.506    -0.039     (0)  
-   [14C]O2[18O]-2  3.044e-021  2.132e-021   -20.517   -20.671    -0.155     (0)  
-[18O](-2)    1.109e-001
-   H2[18O]        1.108e-001  1.991e-003    -0.955    -2.701    -1.746     (0)  
-   HCO2[18O]-     9.385e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   HC[18O]O2-     9.385e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-     9.385e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   CO[18O]        4.141e-006  4.148e-006    -5.383    -5.382     0.001     (0)  
-   CaHCO2[18O]+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-[18O](0)     2.737e-016
-   O[18O]         2.732e-016  2.736e-016   -15.564   -15.563     0.001     (0)  
-   [18O]2         2.725e-019  2.729e-019   -18.565   -18.564     0.001     (0)  
-
-------------------------------Saturation indices-------------------------------
-
-	Phase               SI   log IAP   log K(298 K,   1 atm)
-
-	[13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
-	[13C]H4(g)     -123.54   -126.40   -2.86  [13C]H4
-	[13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
-	[13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
-	[14C][18O]2(g)  -19.64    -21.15   -1.50  [14C][18O]2
-	[14C]H4(g)     -134.33   -137.19   -2.86  [14C]H4
-	[14C]O2(g)      -14.28    -15.75   -1.47  [14C]O2
-	[14C]O[18O](g)  -16.66    -18.45   -1.79  [14C]O[18O]
-	[18O]2(g)       -16.27    -18.56   -2.29  [18O]2
-	C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
-	Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
-	Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
-	Ca[13C]O3(s)     -1.96      6.24    8.20  Ca[13C]O3
-	Ca[13C]O[18O]2(s)  -6.86      0.84    7.69  Ca[13C]O[18O]2
-	Ca[14C][18O]3(s) -20.81    -12.65    8.15  Ca[14C][18O]3
-	Ca[14C]O2[18O](s) -14.96     -7.25    7.70  Ca[14C]O2[18O]
-	Ca[14C]O3(s)    -12.75     -4.55    8.19  Ca[14C]O3
-	Ca[14C]O[18O]2(s) -17.64     -9.95    7.69  Ca[14C]O[18O]2
-	CaC[18O]3(s)     -8.07      0.09    8.16  CaC[18O]3
-	CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
-	CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
-	Calcite          -0.01     -8.49   -8.48  CaCO3
-	CH4(g)         -121.58   -124.44   -2.86  CH4
-	CO2(g)           -1.53     -3.00   -1.47  CO2
-	CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-	H2(g)           -36.46    -39.61   -3.15  H2
-	H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
-	H2O(g)           -1.51     -0.00    1.51  H2O
-	O2(g)           -10.27    -13.16   -2.89  O2
-	O[18O](g)       -12.97    -15.86   -2.89  O[18O]
-
-
-Reaction step 39.
-
-Using solution 1.	
-Using solid solution assemblage 1.	With [14C]
-Using reaction 1.	
-
-Reaction 1.	
-
-	 5.000e-004 moles of the following reaction have been added:
-
-	                 Relative
-	Reactant            moles
-
-	CaCO2[18O](s)        0.00608
-	CaCO[18O]2(s)        0.00001
-	CaC[18O]3(s)         0.00000
-	Ca[13C]O2[18O](s)      0.00007
-	Ca[13C]O3(s)         0.01101
-	Ca[13C]O[18O]2(s)      0.00000
-	Ca[13C][18O]3(s)      0.00000
-	Calcite              0.98283
-
-	                 Relative
-	Element             moles
-	C                    0.98893
-	Ca                   1.00000
-	O                    2.99384
-	[13C]                0.01108
-	[18O]                0.00618
-
-----------------------------------User print-----------------------------------
-
-Calcite added:            39  1.9500e-002  5.0000e-004 
-
---------------------------------Solid solutions--------------------------------
-
-
-Solid solution                Component        Moles  Delta moles   Mole fract
-
-Calcite                                    1.71e-002
-                                Calcite    1.68e-002    4.91e-004    9.83e-001
-                          CaCO2[18O](s)    1.03e-004    3.03e-006    6.05e-003
-                          CaCO[18O]2(s)    2.12e-007    6.21e-009    1.24e-005
-                           CaC[18O]3(s)    1.45e-010    4.25e-012    8.50e-009
-                           Ca[13C]O3(s)    1.87e-004    5.50e-006    1.10e-002
-                      Ca[13C]O2[18O](s)    1.15e-006    3.39e-008    6.76e-005
-                      Ca[13C]O[18O]2(s)    2.37e-009    6.95e-011    1.39e-007
-                       Ca[13C][18O]3(s)    1.62e-012    4.76e-014    9.49e-011
-                           Ca[14C]O3(s)    3.00e-015    2.29e-017    1.76e-013
-                      Ca[14C]O2[18O](s)    1.85e-017    1.41e-019    1.08e-015
-                      Ca[14C]O[18O]2(s)    3.79e-020    2.90e-022    2.22e-018
-                       Ca[14C][18O]3(s)    2.59e-023    1.98e-025    1.52e-021
-
---------------------------------Isotope Ratios---------------------------------
-
-            Isotope Ratio	       Ratio	    Input Units
-
-     R(18O)              	1.99519e-003	        -4.9908  permil    
-     R(13C)              	1.11293e-002	        -4.5562  permil    
-     R(14C)              	1.77548e-013	         15.099  pmc       
-     R(18O) H2O(l)       	1.99519e-003	        -4.9923  permil    
-     R(18O) OH-          	1.92122e-003	         -41.88  permil    
-     R(18O) H3O+         	2.04132e-003	         18.016  permil    
-     R(18O) O2(aq)       	1.99519e-003	        -4.9923  permil    
-     R(13C) CO2(aq)      	1.10496e-002	         -11.68  permil    
-     R(14C) CO2(aq)      	1.75013e-013	         14.884  pmc       
-     R(18O) CO2(aq)      	2.07916e-003	         36.882  permil    
-     R(18O) HCO3-        	1.99519e-003	        -4.9923  permil    
-     R(13C) HCO3-        	1.11457e-002	        -3.0819  permil    
-     R(14C) HCO3-        	1.78072e-013	         15.144  pmc       
-     R(18O) CO3-2        	1.99519e-003	        -4.9923  permil    
-     R(13C) CO3-2        	1.11297e-002	        -4.5126  permil    
-     R(14C) CO3-2        	1.77561e-013	           15.1  pmc       
-     R(18O) Calcite      	2.05263e-003	         23.654  permil    
-     R(13C) Calcite      	1.11678e-002	        -1.1074  permil    
-     R(14C) Calcite      	1.78778e-013	         15.204  pmc       
-
---------------------------------Isotope Alphas---------------------------------
-
-                                                              1000ln(Alpha)
-                                                         ----------------------
-     Isotope Ratio                   Solution alpha      Solution        25.0 C
-
-Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
-Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
-Alpha 18O O2(aq)/H2O(l)                           1  -2.3027e-009             0
-Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1  -3.8858e-012             0
-Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
-Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1  -1.7083e-009             0
-Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
-Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
-Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
-Alpha 13C Calcite/CO2(aq)                    1.0107        10.641        10.641
-Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	C                5.840e-003  5.823e-003
-	Ca               2.451e-003  2.444e-003
-	[13C]            6.499e-005  6.480e-005
-	[14C]            1.037e-015  1.034e-015
-	[18O]            1.109e-001  1.106e-001
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   6.989      Charge balance
-                                       pe  =  11.263      Adjusted to redox equilibrium
-                        Activity of water  =   0.998
-                           Ionic strength  =  7.138e-003
-                       Mass of water (kg)  =  9.971e-001
-                 Total alkalinity (eq/kg)  =  4.902e-003
-                       Total CO2 (mol/kg)  =  5.840e-003
-                      Temperature (deg C)  =  25.00
-                  Electrical balance (eq)  = -4.777e-015
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =   9
-                                  Total H  = 1.110126e+002
-                                  Total O  = 5.540996e+001
-
-----------------------------Distribution of species----------------------------
-
-                                               Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
-
-   H3O+           1.111e-007  1.027e-007    -6.954    -6.989    -0.034     (0)  
-   OH-            1.063e-007  9.713e-008    -6.973    -7.013    -0.039     (0)  
-   H2O            5.556e+001  9.980e-001     1.745    -0.001     0.000     18.07
-C(-4)        0.000e+000
-   CH4            0.000e+000  0.000e+000  -124.619  -124.618     0.001     (0)  
-C(4)         5.840e-003
-   HCO3-          4.704e-003  4.303e-003    -2.328    -2.366    -0.039     (0)  
-   CO2            9.958e-004  9.975e-004    -3.002    -3.001     0.001     (0)  
-   CaHCO3+        9.932e-005  9.111e-005    -4.003    -4.040    -0.037     (0)  
-   HCO[18O]O-     9.385e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   HCO2[18O]-     9.385e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   HC[18O]O2-     9.385e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   CaCO3          5.461e-006  5.470e-006    -5.263    -5.262     0.001     (0)  
-   CO[18O]        4.141e-006  4.148e-006    -5.383    -5.382     0.001     (0)  
-   CO3-2          2.801e-006  1.962e-006    -5.553    -5.707    -0.155     (0)  
-   CaHCO2[18O]+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaCO2[18O]     3.269e-008  3.274e-008    -7.486    -7.485     0.001     (0)  
-   HC[18O]O[18O]-  1.872e-008  1.713e-008    -7.728    -7.766    -0.039     (0)  
-   HCO[18O]2-     1.872e-008  1.713e-008    -7.728    -7.766    -0.039     (0)  
-   HC[18O]2O-     1.872e-008  1.713e-008    -7.728    -7.766    -0.039     (0)  
-   CO2[18O]-2     1.677e-008  1.175e-008    -7.776    -7.930    -0.155     (0)  
-Ca           2.451e-003
-   Ca+2           2.345e-003  1.659e-003    -2.630    -2.780    -0.150     (0)  
-   CaHCO3+        9.932e-005  9.111e-005    -4.003    -4.040    -0.037     (0)  
-   CaCO3          5.461e-006  5.470e-006    -5.263    -5.262     0.001     (0)  
-   CaH[13C]O3+    1.107e-006  1.016e-006    -5.956    -5.993    -0.037     (0)  
-   CaHCO2[18O]+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   Ca[13C]O3      6.078e-008  6.088e-008    -7.216    -7.216     0.001     (0)  
-   CaCO2[18O]     3.269e-008  3.274e-008    -7.486    -7.485     0.001     (0)  
-H(0)         4.446e-040
-   H2             2.223e-040  2.227e-040   -39.653   -39.652     0.001     (0)  
-O(0)         1.679e-013
-   O2             8.360e-014  8.374e-014   -13.078   -13.077     0.001     (0)  
-   O[18O]         3.336e-016  3.342e-016   -15.477   -15.476     0.001     (0)  
-[13C](-4)    0.000e+000
-   [13C]H4        0.000e+000  0.000e+000  -126.576  -126.575     0.001     (0)  
-[13C](4)     6.499e-005
-   H[13C]O3-      5.242e-005  4.796e-005    -4.280    -4.319    -0.039     (0)  
-   [13C]O2        1.100e-005  1.102e-005    -4.958    -4.958     0.001     (0)  
-   CaH[13C]O3+    1.107e-006  1.016e-006    -5.956    -5.993    -0.037     (0)  
-   H[13C]O[18O]O-  1.046e-007  9.569e-008    -6.980    -7.019    -0.039     (0)  
-   H[13C]O2[18O]-  1.046e-007  9.569e-008    -6.980    -7.019    -0.039     (0)  
-   H[13C][18O]O2-  1.046e-007  9.569e-008    -6.980    -7.019    -0.039     (0)  
-   Ca[13C]O3      6.078e-008  6.088e-008    -7.216    -7.216     0.001     (0)  
-   [13C]O[18O]    4.576e-008  4.583e-008    -7.340    -7.339     0.001     (0)  
-   [13C]O3-2      3.118e-008  2.184e-008    -7.506    -7.661    -0.155     (0)  
-   CaH[13C]O2[18O]+  2.209e-009  2.026e-009    -8.656    -8.693    -0.037     (0)  
-   CaH[13C]O[18O]O+  2.209e-009  2.026e-009    -8.656    -8.693    -0.037     (0)  
-   CaH[13C][18O]O2+  2.209e-009  2.026e-009    -8.656    -8.693    -0.037     (0)  
-   Ca[13C]O2[18O]  3.638e-010  3.644e-010    -9.439    -9.438     0.001     (0)  
-   H[13C][18O]O[18O]-  2.087e-010  1.909e-010    -9.680    -9.719    -0.039     (0)  
-   H[13C][18O]2O-  2.087e-010  1.909e-010    -9.680    -9.719    -0.039     (0)  
-   H[13C]O[18O]2-  2.087e-010  1.909e-010    -9.680    -9.719    -0.039     (0)  
-   [13C]O2[18O]-2  1.866e-010  1.307e-010    -9.729    -9.884    -0.155     (0)  
-[14C](-4)    0.000e+000
-   [14C]H4        0.000e+000  0.000e+000  -137.376  -137.375     0.001     (0)  
-[14C](4)     1.037e-015
-   H[14C]O3-      8.376e-016  7.663e-016   -15.077   -15.116    -0.039     (0)  
-   [14C]O2        1.743e-016  1.746e-016   -15.759   -15.758     0.001     (0)  
-   CaH[14C]O3+    1.769e-017  1.622e-017   -16.752   -16.790    -0.037     (0)  
-   H[14C][18O]O2-  1.671e-018  1.529e-018   -17.777   -17.816    -0.039     (0)  
-   H[14C]O[18O]O-  1.671e-018  1.529e-018   -17.777   -17.816    -0.039     (0)  
-   H[14C]O2[18O]-  1.671e-018  1.529e-018   -17.777   -17.816    -0.039     (0)  
-   Ca[14C]O3      9.696e-019  9.712e-019   -18.013   -18.013     0.001     (0)  
-   [14C]O[18O]    7.247e-019  7.259e-019   -18.140   -18.139     0.001     (0)  
-   [14C]O3-2      4.974e-019  3.484e-019   -18.303   -18.458    -0.155     (0)  
-   CaH[14C]O2[18O]+  3.529e-020  3.237e-020   -19.452   -19.490    -0.037     (0)  
-   CaH[14C][18O]O2+  3.529e-020  3.237e-020   -19.452   -19.490    -0.037     (0)  
-   CaH[14C]O[18O]O+  3.529e-020  3.237e-020   -19.452   -19.490    -0.037     (0)  
-   Ca[14C]O2[18O]  5.804e-021  5.813e-021   -20.236   -20.236     0.001     (0)  
-   H[14C][18O]2O-  3.334e-021  3.050e-021   -20.477   -20.516    -0.039     (0)  
-   H[14C][18O]O[18O]-  3.334e-021  3.050e-021   -20.477   -20.516    -0.039     (0)  
-   H[14C]O[18O]2-  3.334e-021  3.050e-021   -20.477   -20.516    -0.039     (0)  
-   [14C]O2[18O]-2  2.977e-021  2.086e-021   -20.526   -20.681    -0.155     (0)  
-[18O](-2)    1.109e-001
-   H2[18O]        1.108e-001  1.991e-003    -0.955    -2.701    -1.746     (0)  
-   HCO2[18O]-     9.385e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   HC[18O]O2-     9.385e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-     9.385e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   CO[18O]        4.141e-006  4.148e-006    -5.383    -5.382     0.001     (0)  
-   CaHCO2[18O]+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-[18O](0)     3.343e-016
-   O[18O]         3.336e-016  3.342e-016   -15.477   -15.476     0.001     (0)  
-   [18O]2         3.328e-019  3.333e-019   -18.478   -18.477     0.001     (0)  
-
-------------------------------Saturation indices-------------------------------
-
-	Phase               SI   log IAP   log K(298 K,   1 atm)
-
-	[13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
-	[13C]H4(g)     -123.72   -126.58   -2.86  [13C]H4
-	[13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
-	[13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
-	[14C][18O]2(g)  -19.65    -21.16   -1.50  [14C][18O]2
-	[14C]H4(g)     -134.52   -137.38   -2.86  [14C]H4
-	[14C]O2(g)      -14.29    -15.76   -1.47  [14C]O2
-	[14C]O[18O](g)  -16.67    -18.46   -1.79  [14C]O[18O]
-	[18O]2(g)       -16.19    -18.48   -2.29  [18O]2
-	C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
-	Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
-	Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
-	Ca[13C]O3(s)     -1.96      6.24    8.20  Ca[13C]O3
-	Ca[13C]O[18O]2(s)  -6.86      0.84    7.69  Ca[13C]O[18O]2
-	Ca[14C][18O]3(s) -20.82    -12.66    8.15  Ca[14C][18O]3
-	Ca[14C]O2[18O](s) -14.97     -7.26    7.70  Ca[14C]O2[18O]
-	Ca[14C]O3(s)    -12.76     -4.56    8.19  Ca[14C]O3
-	Ca[14C]O[18O]2(s) -17.65     -9.96    7.69  Ca[14C]O[18O]2
-	CaC[18O]3(s)     -8.07      0.09    8.16  CaC[18O]3
-	CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
-	CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
-	Calcite          -0.01     -8.49   -8.48  CaCO3
-	CH4(g)         -121.76   -124.62   -2.86  CH4
-	CO2(g)           -1.53     -3.00   -1.47  CO2
-	CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-	H2(g)           -36.50    -39.65   -3.15  H2
-	H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
-	H2O(g)           -1.51     -0.00    1.51  H2O
-	O2(g)           -10.18    -13.08   -2.89  O2
-	O[18O](g)       -12.88    -15.78   -2.89  O[18O]
-
-
-Reaction step 40.
-
-Using solution 1.	
-Using solid solution assemblage 1.	With [14C]
-Using reaction 1.	
-
-Reaction 1.	
-
-	 5.000e-004 moles of the following reaction have been added:
-
-	                 Relative
-	Reactant            moles
-
-	CaCO2[18O](s)        0.00608
-	CaCO[18O]2(s)        0.00001
-	CaC[18O]3(s)         0.00000
-	Ca[13C]O2[18O](s)      0.00007
-	Ca[13C]O3(s)         0.01101
-	Ca[13C]O[18O]2(s)      0.00000
-	Ca[13C][18O]3(s)      0.00000
-	Calcite              0.98283
-
-	                 Relative
-	Element             moles
-	C                    0.98893
-	Ca                   1.00000
-	O                    2.99384
-	[13C]                0.01108
-	[18O]                0.00618
-
-----------------------------------User print-----------------------------------
-
-Calcite added:            40  2.0000e-002  5.0000e-004 
-
---------------------------------Solid solutions--------------------------------
-
-
-Solid solution                Component        Moles  Delta moles   Mole fract
-
-Calcite                                    1.76e-002
-                                Calcite    1.73e-002    4.91e-004    9.83e-001
-                          CaCO2[18O](s)    1.06e-004    3.03e-006    6.05e-003
-                          CaCO[18O]2(s)    2.18e-007    6.21e-009    1.24e-005
-                           CaC[18O]3(s)    1.49e-010    4.25e-012    8.50e-009
-                           Ca[13C]O3(s)    1.93e-004    5.50e-006    1.10e-002
-                      Ca[13C]O2[18O](s)    1.19e-006    3.39e-008    6.76e-005
-                      Ca[13C]O[18O]2(s)    2.44e-009    6.95e-011    1.39e-007
-                       Ca[13C][18O]3(s)    1.67e-012    4.76e-014    9.49e-011
-                           Ca[14C]O3(s)    3.02e-015    2.20e-017    1.72e-013
-                      Ca[14C]O2[18O](s)    1.86e-017    1.35e-019    1.06e-015
-                      Ca[14C]O[18O]2(s)    3.82e-020    2.77e-022    2.17e-018
-                       Ca[14C][18O]3(s)    2.61e-023    1.90e-025    1.49e-021
-
---------------------------------Isotope Ratios---------------------------------
-
-            Isotope Ratio	       Ratio	    Input Units
-
-     R(18O)              	1.99519e-003	        -4.9907  permil    
-     R(13C)              	1.11300e-002	        -4.4886  permil    
-     R(14C)              	1.73754e-013	         14.776  pmc       
-     R(18O) H2O(l)       	1.99519e-003	        -4.9922  permil    
-     R(18O) OH-          	1.92122e-003	        -41.879  permil    
-     R(18O) H3O+         	2.04133e-003	         18.016  permil    
-     R(18O) O2(aq)       	1.99519e-003	        -4.9922  permil    
-     R(13C) CO2(aq)      	1.10504e-002	        -11.613  permil    
-     R(14C) CO2(aq)      	1.71275e-013	         14.566  pmc       
-     R(18O) CO2(aq)      	2.07916e-003	         36.882  permil    
-     R(18O) HCO3-        	1.99519e-003	        -4.9922  permil    
-     R(13C) HCO3-        	1.11465e-002	        -3.0142  permil    
-     R(14C) HCO3-        	1.74268e-013	          14.82  pmc       
-     R(18O) CO3-2        	1.99519e-003	        -4.9922  permil    
-     R(13C) CO3-2        	1.11305e-002	         -4.445  permil    
-     R(14C) CO3-2        	1.73768e-013	         14.778  pmc       
-     R(18O) Calcite      	2.05263e-003	         23.654  permil    
-     R(13C) Calcite      	1.11686e-002	        -1.0395  permil    
-     R(14C) Calcite      	1.74959e-013	         14.879  pmc       
-
---------------------------------Isotope Alphas---------------------------------
-
-                                                              1000ln(Alpha)
-                                                         ----------------------
-     Isotope Ratio                   Solution alpha      Solution        25.0 C
-
-Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
-Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
-Alpha 18O O2(aq)/H2O(l)                           1  -2.2521e-009             0
-Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1  -2.4425e-012             0
-Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
-Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1  -1.7919e-009             0
-Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
-Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
-Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
-Alpha 13C Calcite/CO2(aq)                    1.0107        10.641        10.641
-Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	C                5.840e-003  5.823e-003
-	Ca               2.451e-003  2.444e-003
-	[13C]            6.500e-005  6.481e-005
-	[14C]            1.015e-015  1.012e-015
-	[18O]            1.109e-001  1.106e-001
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   6.989      Charge balance
-                                       pe  =  11.247      Adjusted to redox equilibrium
-                        Activity of water  =   0.998
-                           Ionic strength  =  7.138e-003
-                       Mass of water (kg)  =  9.971e-001
-                 Total alkalinity (eq/kg)  =  4.902e-003
-                       Total CO2 (mol/kg)  =  5.840e-003
-                      Temperature (deg C)  =  25.00
-                  Electrical balance (eq)  = -4.770e-015
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =   9
-                                  Total H  = 1.110126e+002
-                                  Total O  = 5.540996e+001
-
-----------------------------Distribution of species----------------------------
-
-                                               Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
-
-   H3O+           1.111e-007  1.027e-007    -6.954    -6.989    -0.034     (0)  
-   OH-            1.063e-007  9.713e-008    -6.973    -7.013    -0.039     (0)  
-   H2O            5.556e+001  9.980e-001     1.745    -0.001     0.000     18.07
-C(-4)        0.000e+000
-   CH4            0.000e+000  0.000e+000  -124.490  -124.489     0.001     (0)  
-C(4)         5.840e-003
-   HCO3-          4.704e-003  4.303e-003    -2.328    -2.366    -0.039     (0)  
-   CO2            9.958e-004  9.975e-004    -3.002    -3.001     0.001     (0)  
-   CaHCO3+        9.932e-005  9.111e-005    -4.003    -4.040    -0.037     (0)  
-   HCO2[18O]-     9.385e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   HC[18O]O2-     9.385e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-     9.385e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   CaCO3          5.461e-006  5.470e-006    -5.263    -5.262     0.001     (0)  
-   CO[18O]        4.141e-006  4.148e-006    -5.383    -5.382     0.001     (0)  
-   CO3-2          2.801e-006  1.962e-006    -5.553    -5.707    -0.155     (0)  
-   CaHCO2[18O]+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaCO2[18O]     3.269e-008  3.274e-008    -7.486    -7.485     0.001     (0)  
-   HC[18O]O[18O]-  1.872e-008  1.713e-008    -7.728    -7.766    -0.039     (0)  
-   HCO[18O]2-     1.872e-008  1.713e-008    -7.728    -7.766    -0.039     (0)  
-   HC[18O]2O-     1.872e-008  1.713e-008    -7.728    -7.766    -0.039     (0)  
-   CO2[18O]-2     1.677e-008  1.175e-008    -7.776    -7.930    -0.155     (0)  
-Ca           2.451e-003
-   Ca+2           2.345e-003  1.659e-003    -2.630    -2.780    -0.150     (0)  
-   CaHCO3+        9.932e-005  9.111e-005    -4.003    -4.040    -0.037     (0)  
-   CaCO3          5.461e-006  5.470e-006    -5.263    -5.262     0.001     (0)  
-   CaH[13C]O3+    1.107e-006  1.016e-006    -5.956    -5.993    -0.037     (0)  
-   CaHCO2[18O]+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   Ca[13C]O3      6.078e-008  6.088e-008    -7.216    -7.216     0.001     (0)  
-   CaCO2[18O]     3.269e-008  3.274e-008    -7.486    -7.485     0.001     (0)  
-H(0)         4.789e-040
-   H2             2.394e-040  2.398e-040   -39.621   -39.620     0.001     (0)  
-O(0)         1.447e-013
-   O2             7.206e-014  7.218e-014   -13.142   -13.142     0.001     (0)  
-   O[18O]         2.875e-016  2.880e-016   -15.541   -15.541     0.001     (0)  
-[13C](-4)    0.000e+000
-   [13C]H4        0.000e+000  0.000e+000  -126.447  -126.446     0.001     (0)  
-[13C](4)     6.500e-005
-   H[13C]O3-      5.243e-005  4.797e-005    -4.280    -4.319    -0.039     (0)  
-   [13C]O2        1.100e-005  1.102e-005    -4.958    -4.958     0.001     (0)  
-   CaH[13C]O3+    1.107e-006  1.016e-006    -5.956    -5.993    -0.037     (0)  
-   H[13C]O2[18O]-  1.046e-007  9.570e-008    -6.980    -7.019    -0.039     (0)  
-   H[13C][18O]O2-  1.046e-007  9.570e-008    -6.980    -7.019    -0.039     (0)  
-   H[13C]O[18O]O-  1.046e-007  9.570e-008    -6.980    -7.019    -0.039     (0)  
-   Ca[13C]O3      6.078e-008  6.088e-008    -7.216    -7.216     0.001     (0)  
-   [13C]O[18O]    4.576e-008  4.583e-008    -7.340    -7.339     0.001     (0)  
-   [13C]O3-2      3.118e-008  2.184e-008    -7.506    -7.661    -0.155     (0)  
-   CaH[13C]O[18O]O+  2.209e-009  2.026e-009    -8.656    -8.693    -0.037     (0)  
-   CaH[13C][18O]O2+  2.209e-009  2.026e-009    -8.656    -8.693    -0.037     (0)  
-   CaH[13C]O2[18O]+  2.209e-009  2.026e-009    -8.656    -8.693    -0.037     (0)  
-   Ca[13C]O2[18O]  3.638e-010  3.644e-010    -9.439    -9.438     0.001     (0)  
-   H[13C][18O]O[18O]-  2.087e-010  1.909e-010    -9.680    -9.719    -0.039     (0)  
-   H[13C][18O]2O-  2.087e-010  1.909e-010    -9.680    -9.719    -0.039     (0)  
-   H[13C]O[18O]2-  2.087e-010  1.909e-010    -9.680    -9.719    -0.039     (0)  
-   [13C]O2[18O]-2  1.866e-010  1.307e-010    -9.729    -9.884    -0.155     (0)  
-[14C](-4)    0.000e+000
-   [14C]H4        0.000e+000  0.000e+000  -137.256  -137.256     0.001     (0)  
-[14C](4)     1.015e-015
-   H[14C]O3-      8.197e-016  7.499e-016   -15.086   -15.125    -0.039     (0)  
-   [14C]O2        1.706e-016  1.708e-016   -15.768   -15.767     0.001     (0)  
-   CaH[14C]O3+    1.731e-017  1.588e-017   -16.762   -16.799    -0.037     (0)  
-   H[14C][18O]O2-  1.635e-018  1.496e-018   -17.786   -17.825    -0.039     (0)  
-   H[14C]O[18O]O-  1.635e-018  1.496e-018   -17.786   -17.825    -0.039     (0)  
-   H[14C]O2[18O]-  1.635e-018  1.496e-018   -17.786   -17.825    -0.039     (0)  
-   Ca[14C]O3      9.489e-019  9.504e-019   -18.023   -18.022     0.001     (0)  
-   [14C]O[18O]    7.092e-019  7.104e-019   -18.149   -18.148     0.001     (0)  
-   [14C]O3-2      4.868e-019  3.410e-019   -18.313   -18.467    -0.155     (0)  
-   CaH[14C]O2[18O]+  3.453e-020  3.168e-020   -19.462   -19.499    -0.037     (0)  
-   CaH[14C][18O]O2+  3.453e-020  3.168e-020   -19.462   -19.499    -0.037     (0)  
-   CaH[14C]O[18O]O+  3.453e-020  3.168e-020   -19.462   -19.499    -0.037     (0)  
-   Ca[14C]O2[18O]  5.680e-021  5.689e-021   -20.246   -20.245     0.001     (0)  
-   H[14C][18O]O[18O]-  3.263e-021  2.985e-021   -20.486   -20.525    -0.039     (0)  
-   H[14C]O[18O]2-  3.263e-021  2.985e-021   -20.486   -20.525    -0.039     (0)  
-   H[14C][18O]2O-  3.263e-021  2.985e-021   -20.486   -20.525    -0.039     (0)  
-   [14C]O2[18O]-2  2.914e-021  2.041e-021   -20.536   -20.690    -0.155     (0)  
-[18O](-2)    1.109e-001
-   H2[18O]        1.108e-001  1.991e-003    -0.955    -2.701    -1.746     (0)  
-   HCO2[18O]-     9.385e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   HC[18O]O2-     9.385e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-     9.385e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   CO[18O]        4.141e-006  4.148e-006    -5.383    -5.382     0.001     (0)  
-   CaHCO2[18O]+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-[18O](0)     2.881e-016
-   O[18O]         2.875e-016  2.880e-016   -15.541   -15.541     0.001     (0)  
-   [18O]2         2.868e-019  2.873e-019   -18.542   -18.542     0.001     (0)  
-
-------------------------------Saturation indices-------------------------------
-
-	Phase               SI   log IAP   log K(298 K,   1 atm)
-
-	[13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
-	[13C]H4(g)     -123.59   -126.45   -2.86  [13C]H4
-	[13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
-	[13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
-	[14C][18O]2(g)  -19.66    -21.17   -1.50  [14C][18O]2
-	[14C]H4(g)     -134.40   -137.26   -2.86  [14C]H4
-	[14C]O2(g)      -14.30    -15.77   -1.47  [14C]O2
-	[14C]O[18O](g)  -16.68    -18.47   -1.79  [14C]O[18O]
-	[18O]2(g)       -16.25    -18.54   -2.29  [18O]2
-	C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
-	Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
-	Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
-	Ca[13C]O3(s)     -1.96      6.24    8.20  Ca[13C]O3
-	Ca[13C]O[18O]2(s)  -6.86      0.84    7.69  Ca[13C]O[18O]2
-	Ca[14C][18O]3(s) -20.83    -12.67    8.15  Ca[14C][18O]3
-	Ca[14C]O2[18O](s) -14.98     -7.27    7.70  Ca[14C]O2[18O]
-	Ca[14C]O3(s)    -12.76     -4.57    8.19  Ca[14C]O3
-	Ca[14C]O[18O]2(s) -17.66     -9.97    7.69  Ca[14C]O[18O]2
-	CaC[18O]3(s)     -8.07      0.09    8.16  CaC[18O]3
-	CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
-	CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
-	Calcite          -0.01     -8.49   -8.48  CaCO3
-	CH4(g)         -121.63   -124.49   -2.86  CH4
-	CO2(g)           -1.53     -3.00   -1.47  CO2
-	CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-	H2(g)           -36.47    -39.62   -3.15  H2
-	H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
-	H2O(g)           -1.51     -0.00    1.51  H2O
-	O2(g)           -10.25    -13.14   -2.89  O2
-	O[18O](g)       -12.95    -15.84   -2.89  O[18O]
-
-
-Reaction step 41.
-
-Using solution 1.	
-Using solid solution assemblage 1.	With [14C]
-Using reaction 1.	
-
-Reaction 1.	
-
-	 5.000e-004 moles of the following reaction have been added:
-
-	                 Relative
-	Reactant            moles
-
-	CaCO2[18O](s)        0.00608
-	CaCO[18O]2(s)        0.00001
-	CaC[18O]3(s)         0.00000
-	Ca[13C]O2[18O](s)      0.00007
-	Ca[13C]O3(s)         0.01101
-	Ca[13C]O[18O]2(s)      0.00000
-	Ca[13C][18O]3(s)      0.00000
-	Calcite              0.98283
-
-	                 Relative
-	Element             moles
-	C                    0.98893
-	Ca                   1.00000
-	O                    2.99384
-	[13C]                0.01108
-	[18O]                0.00618
-
-----------------------------------User print-----------------------------------
-
-Calcite added:            41  2.0500e-002  5.0000e-004 
-
---------------------------------Solid solutions--------------------------------
-
-
-Solid solution                Component        Moles  Delta moles   Mole fract
-
-Calcite                                    1.81e-002
-                                Calcite    1.77e-002    4.91e-004    9.83e-001
-                          CaCO2[18O](s)    1.09e-004    3.03e-006    6.05e-003
-                          CaCO[18O]2(s)    2.24e-007    6.21e-009    1.24e-005
-                           CaC[18O]3(s)    1.53e-010    4.25e-012    8.50e-009
-                           Ca[13C]O3(s)    1.98e-004    5.50e-006    1.10e-002
-                      Ca[13C]O2[18O](s)    1.22e-006    3.39e-008    6.76e-005
-                      Ca[13C]O[18O]2(s)    2.51e-009    6.95e-011    1.39e-007
-                       Ca[13C][18O]3(s)    1.71e-012    4.76e-014    9.49e-011
-                           Ca[14C]O3(s)    3.04e-015    2.10e-017    1.68e-013
-                      Ca[14C]O2[18O](s)    1.87e-017    1.30e-019    1.04e-015
-                      Ca[14C]O[18O]2(s)    3.84e-020    2.66e-022    2.13e-018
-                       Ca[14C][18O]3(s)    2.63e-023    1.82e-025    1.46e-021
-
---------------------------------Isotope Ratios---------------------------------
-
-            Isotope Ratio	       Ratio	    Input Units
-
-     R(18O)              	1.99519e-003	        -4.9905  permil    
-     R(13C)              	1.11307e-002	        -4.4238  permil    
-     R(14C)              	1.70120e-013	         14.467  pmc       
-     R(18O) H2O(l)       	1.99519e-003	        -4.9921  permil    
-     R(18O) OH-          	1.92122e-003	        -41.879  permil    
-     R(18O) H3O+         	2.04133e-003	         18.016  permil    
-     R(18O) O2(aq)       	1.99519e-003	        -4.9921  permil    
-     R(13C) CO2(aq)      	1.10511e-002	        -11.549  permil    
-     R(14C) CO2(aq)      	1.67692e-013	         14.261  pmc       
-     R(18O) CO2(aq)      	2.07916e-003	         36.882  permil    
-     R(18O) HCO3-        	1.99519e-003	        -4.9921  permil    
-     R(13C) HCO3-        	1.11472e-002	        -2.9493  permil    
-     R(14C) HCO3-        	1.70623e-013	          14.51  pmc       
-     R(18O) CO3-2        	1.99519e-003	        -4.9921  permil    
-     R(13C) CO3-2        	1.11312e-002	        -4.3802  permil    
-     R(14C) CO3-2        	1.70133e-013	         14.468  pmc       
-     R(18O) Calcite      	2.05263e-003	         23.654  permil    
-     R(13C) Calcite      	1.11693e-002	        -0.9745  permil    
-     R(14C) Calcite      	1.71299e-013	         14.568  pmc       
-
---------------------------------Isotope Alphas---------------------------------
-
-                                                              1000ln(Alpha)
-                                                         ----------------------
-     Isotope Ratio                   Solution alpha      Solution        25.0 C
-
-Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
-Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
-Alpha 18O O2(aq)/H2O(l)                           1  -2.2745e-009             0
-Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1  -6.6613e-013             0
-Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
-Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1  -1.5772e-009             0
-Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
-Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
-Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
-Alpha 13C Calcite/CO2(aq)                    1.0107        10.641        10.641
-Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	C                5.840e-003  5.823e-003
-	Ca               2.451e-003  2.444e-003
-	[13C]            6.500e-005  6.481e-005
-	[14C]            9.935e-016  9.906e-016
-	[18O]            1.109e-001  1.106e-001
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   6.989      Charge balance
-                                       pe  =  11.259      Adjusted to redox equilibrium
-                        Activity of water  =   0.998
-                           Ionic strength  =  7.138e-003
-                       Mass of water (kg)  =  9.971e-001
-                 Total alkalinity (eq/kg)  =  4.902e-003
-                       Total CO2 (mol/kg)  =  5.840e-003
-                      Temperature (deg C)  =  25.00
-                  Electrical balance (eq)  = -4.767e-015
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =   9
-                                  Total H  = 1.110126e+002
-                                  Total O  = 5.540996e+001
-
-----------------------------Distribution of species----------------------------
-
-                                               Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
-
-   H3O+           1.111e-007  1.027e-007    -6.954    -6.989    -0.034     (0)  
-   OH-            1.063e-007  9.713e-008    -6.973    -7.013    -0.039     (0)  
-   H2O            5.556e+001  9.980e-001     1.745    -0.001     0.000     18.07
-C(-4)        0.000e+000
-   CH4            0.000e+000  0.000e+000  -124.584  -124.583     0.001     (0)  
-C(4)         5.840e-003
-   HCO3-          4.704e-003  4.303e-003    -2.328    -2.366    -0.039     (0)  
-   CO2            9.958e-004  9.975e-004    -3.002    -3.001     0.001     (0)  
-   CaHCO3+        9.932e-005  9.111e-005    -4.003    -4.040    -0.037     (0)  
-   HC[18O]O2-     9.385e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-     9.385e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   HCO2[18O]-     9.385e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   CaCO3          5.461e-006  5.470e-006    -5.263    -5.262     0.001     (0)  
-   CO[18O]        4.141e-006  4.148e-006    -5.383    -5.382     0.001     (0)  
-   CO3-2          2.801e-006  1.962e-006    -5.553    -5.707    -0.155     (0)  
-   CaHCO2[18O]+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaCO2[18O]     3.269e-008  3.274e-008    -7.486    -7.485     0.001     (0)  
-   HC[18O]O[18O]-  1.872e-008  1.713e-008    -7.728    -7.766    -0.039     (0)  
-   HCO[18O]2-     1.872e-008  1.713e-008    -7.728    -7.766    -0.039     (0)  
-   HC[18O]2O-     1.872e-008  1.713e-008    -7.728    -7.766    -0.039     (0)  
-   CO2[18O]-2     1.677e-008  1.175e-008    -7.776    -7.930    -0.155     (0)  
-Ca           2.451e-003
-   Ca+2           2.345e-003  1.659e-003    -2.630    -2.780    -0.150     (0)  
-   CaHCO3+        9.932e-005  9.111e-005    -4.003    -4.040    -0.037     (0)  
-   CaCO3          5.461e-006  5.470e-006    -5.263    -5.262     0.001     (0)  
-   CaH[13C]O3+    1.107e-006  1.016e-006    -5.956    -5.993    -0.037     (0)  
-   CaHCO2[18O]+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   Ca[13C]O3      6.078e-008  6.088e-008    -7.216    -7.215     0.001     (0)  
-   CaCO2[18O]     3.269e-008  3.274e-008    -7.486    -7.485     0.001     (0)  
-H(0)         4.538e-040
-   H2             2.269e-040  2.273e-040   -39.644   -39.643     0.001     (0)  
-O(0)         1.611e-013
-   O2             8.025e-014  8.038e-014   -13.096   -13.095     0.001     (0)  
-   O[18O]         3.202e-016  3.207e-016   -15.495   -15.494     0.001     (0)  
-[13C](-4)    0.000e+000
-   [13C]H4        0.000e+000  0.000e+000  -126.540  -126.539     0.001     (0)  
-[13C](4)     6.500e-005
-   H[13C]O3-      5.243e-005  4.797e-005    -4.280    -4.319    -0.039     (0)  
-   [13C]O2        1.100e-005  1.102e-005    -4.958    -4.958     0.001     (0)  
-   CaH[13C]O3+    1.107e-006  1.016e-006    -5.956    -5.993    -0.037     (0)  
-   H[13C][18O]O2-  1.046e-007  9.571e-008    -6.980    -7.019    -0.039     (0)  
-   H[13C]O[18O]O-  1.046e-007  9.571e-008    -6.980    -7.019    -0.039     (0)  
-   H[13C]O2[18O]-  1.046e-007  9.571e-008    -6.980    -7.019    -0.039     (0)  
-   Ca[13C]O3      6.078e-008  6.088e-008    -7.216    -7.215     0.001     (0)  
-   [13C]O[18O]    4.576e-008  4.584e-008    -7.339    -7.339     0.001     (0)  
-   [13C]O3-2      3.118e-008  2.184e-008    -7.506    -7.661    -0.155     (0)  
-   CaH[13C][18O]O2+  2.209e-009  2.026e-009    -8.656    -8.693    -0.037     (0)  
-   CaH[13C]O2[18O]+  2.209e-009  2.026e-009    -8.656    -8.693    -0.037     (0)  
-   CaH[13C]O[18O]O+  2.209e-009  2.026e-009    -8.656    -8.693    -0.037     (0)  
-   Ca[13C]O2[18O]  3.638e-010  3.644e-010    -9.439    -9.438     0.001     (0)  
-   H[13C][18O]O[18O]-  2.087e-010  1.910e-010    -9.680    -9.719    -0.039     (0)  
-   H[13C][18O]2O-  2.087e-010  1.910e-010    -9.680    -9.719    -0.039     (0)  
-   H[13C]O[18O]2-  2.087e-010  1.910e-010    -9.680    -9.719    -0.039     (0)  
-   [13C]O2[18O]-2  1.866e-010  1.307e-010    -9.729    -9.884    -0.155     (0)  
-[14C](-4)    0.000e+000
-   [14C]H4        0.000e+000  0.000e+000  -137.359  -137.358     0.001     (0)  
-[14C](4)     9.935e-016
-   H[14C]O3-      8.025e-016  7.342e-016   -15.096   -15.134    -0.039     (0)  
-   [14C]O2        1.670e-016  1.673e-016   -15.777   -15.777     0.001     (0)  
-   CaH[14C]O3+    1.695e-017  1.555e-017   -16.771   -16.808    -0.037     (0)  
-   H[14C][18O]O2-  1.601e-018  1.465e-018   -17.796   -17.834    -0.039     (0)  
-   H[14C]O[18O]O-  1.601e-018  1.465e-018   -17.796   -17.834    -0.039     (0)  
-   H[14C]O2[18O]-  1.601e-018  1.465e-018   -17.796   -17.834    -0.039     (0)  
-   Ca[14C]O3      9.290e-019  9.306e-019   -18.032   -18.031     0.001     (0)  
-   [14C]O[18O]    6.944e-019  6.955e-019   -18.158   -18.158     0.001     (0)  
-   [14C]O3-2      4.766e-019  3.339e-019   -18.322   -18.476    -0.155     (0)  
-   CaH[14C]O2[18O]+  3.381e-020  3.102e-020   -19.471   -19.508    -0.037     (0)  
-   CaH[14C][18O]O2+  3.381e-020  3.102e-020   -19.471   -19.508    -0.037     (0)  
-   CaH[14C]O[18O]O+  3.381e-020  3.102e-020   -19.471   -19.508    -0.037     (0)  
-   Ca[14C]O2[18O]  5.561e-021  5.570e-021   -20.255   -20.254     0.001     (0)  
-   H[14C]O[18O]2-  3.195e-021  2.923e-021   -20.496   -20.534    -0.039     (0)  
-   H[14C][18O]2O-  3.195e-021  2.923e-021   -20.496   -20.534    -0.039     (0)  
-   H[14C][18O]O[18O]-  3.195e-021  2.923e-021   -20.496   -20.534    -0.039     (0)  
-   [14C]O2[18O]-2  2.853e-021  1.998e-021   -20.545   -20.699    -0.155     (0)  
-[18O](-2)    1.109e-001
-   H2[18O]        1.108e-001  1.991e-003    -0.955    -2.701    -1.746     (0)  
-   HCO2[18O]-     9.385e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   HC[18O]O2-     9.385e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-     9.385e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   CO[18O]        4.141e-006  4.148e-006    -5.383    -5.382     0.001     (0)  
-   CaHCO2[18O]+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-[18O](0)     3.209e-016
-   O[18O]         3.202e-016  3.207e-016   -15.495   -15.494     0.001     (0)  
-   [18O]2         3.195e-019  3.200e-019   -18.496   -18.495     0.001     (0)  
-
-------------------------------Saturation indices-------------------------------
-
-	Phase               SI   log IAP   log K(298 K,   1 atm)
-
-	[13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
-	[13C]H4(g)     -123.68   -126.54   -2.86  [13C]H4
-	[13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
-	[13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
-	[14C][18O]2(g)  -19.67    -21.18   -1.50  [14C][18O]2
-	[14C]H4(g)     -134.50   -137.36   -2.86  [14C]H4
-	[14C]O2(g)      -14.31    -15.78   -1.47  [14C]O2
-	[14C]O[18O](g)  -16.69    -18.48   -1.79  [14C]O[18O]
-	[18O]2(g)       -16.20    -18.49   -2.29  [18O]2
-	C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
-	Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
-	Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
-	Ca[13C]O3(s)     -1.96      6.24    8.20  Ca[13C]O3
-	Ca[13C]O[18O]2(s)  -6.86      0.84    7.69  Ca[13C]O[18O]2
-	Ca[14C][18O]3(s) -20.84    -12.68    8.15  Ca[14C][18O]3
-	Ca[14C]O2[18O](s) -14.98     -7.28    7.70  Ca[14C]O2[18O]
-	Ca[14C]O3(s)    -12.77     -4.58    8.19  Ca[14C]O3
-	Ca[14C]O[18O]2(s) -17.67     -9.98    7.69  Ca[14C]O[18O]2
-	CaC[18O]3(s)     -8.07      0.09    8.16  CaC[18O]3
-	CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
-	CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
-	Calcite          -0.01     -8.49   -8.48  CaCO3
-	CH4(g)         -121.72   -124.58   -2.86  CH4
-	CO2(g)           -1.53     -3.00   -1.47  CO2
-	CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-	H2(g)           -36.49    -39.64   -3.15  H2
-	H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
-	H2O(g)           -1.51     -0.00    1.51  H2O
-	O2(g)           -10.20    -13.09   -2.89  O2
-	O[18O](g)       -12.90    -15.79   -2.89  O[18O]
-
-
-Reaction step 42.
-
-Using solution 1.	
-Using solid solution assemblage 1.	With [14C]
-Using reaction 1.	
-
-Reaction 1.	
-
-	 5.000e-004 moles of the following reaction have been added:
-
-	                 Relative
-	Reactant            moles
-
-	CaCO2[18O](s)        0.00608
-	CaCO[18O]2(s)        0.00001
-	CaC[18O]3(s)         0.00000
-	Ca[13C]O2[18O](s)      0.00007
-	Ca[13C]O3(s)         0.01101
-	Ca[13C]O[18O]2(s)      0.00000
-	Ca[13C][18O]3(s)      0.00000
-	Calcite              0.98283
-
-	                 Relative
-	Element             moles
-	C                    0.98893
-	Ca                   1.00000
-	O                    2.99384
-	[13C]                0.01108
-	[18O]                0.00618
-
-----------------------------------User print-----------------------------------
-
-Calcite added:            42  2.1000e-002  5.0000e-004 
-
---------------------------------Solid solutions--------------------------------
-
-
-Solid solution                Component        Moles  Delta moles   Mole fract
-
-Calcite                                    1.86e-002
-                                Calcite    1.82e-002    4.91e-004    9.83e-001
-                          CaCO2[18O](s)    1.12e-004    3.03e-006    6.05e-003
-                          CaCO[18O]2(s)    2.31e-007    6.21e-009    1.24e-005
-                           CaC[18O]3(s)    1.58e-010    4.25e-012    8.50e-009
-                           Ca[13C]O3(s)    2.04e-004    5.50e-006    1.10e-002
-                      Ca[13C]O2[18O](s)    1.25e-006    3.39e-008    6.76e-005
-                      Ca[13C]O[18O]2(s)    2.58e-009    6.95e-011    1.39e-007
-                       Ca[13C][18O]3(s)    1.76e-012    4.76e-014    9.49e-011
-                           Ca[14C]O3(s)    3.06e-015    2.02e-017    1.65e-013
-                      Ca[14C]O2[18O](s)    1.88e-017    1.24e-019    1.02e-015
-                      Ca[14C]O[18O]2(s)    3.87e-020    2.55e-022    2.08e-018
-                       Ca[14C][18O]3(s)    2.65e-023    1.74e-025    1.43e-021
-
---------------------------------Isotope Ratios---------------------------------
-
-            Isotope Ratio	       Ratio	    Input Units
-
-     R(18O)              	1.99519e-003	        -4.9904  permil    
-     R(13C)              	1.11314e-002	        -4.3617  permil    
-     R(14C)              	1.66635e-013	         14.171  pmc       
-     R(18O) H2O(l)       	1.99519e-003	        -4.9919  permil    
-     R(18O) OH-          	1.92122e-003	        -41.879  permil    
-     R(18O) H3O+         	2.04133e-003	         18.016  permil    
-     R(18O) O2(aq)       	1.99519e-003	        -4.9919  permil    
-     R(13C) CO2(aq)      	1.10518e-002	        -11.487  permil    
-     R(14C) CO2(aq)      	1.64256e-013	         13.969  pmc       
-     R(18O) CO2(aq)      	2.07916e-003	         36.882  permil    
-     R(18O) HCO3-        	1.99519e-003	        -4.9919  permil    
-     R(13C) HCO3-        	1.11479e-002	        -2.8871  permil    
-     R(14C) HCO3-        	1.67127e-013	         14.213  pmc       
-     R(18O) CO3-2        	1.99519e-003	        -4.9919  permil    
-     R(13C) CO3-2        	1.11319e-002	         -4.318  permil    
-     R(14C) CO3-2        	1.66647e-013	         14.172  pmc       
-     R(18O) Calcite      	2.05263e-003	         23.654  permil    
-     R(13C) Calcite      	1.11700e-002	       -0.91214  permil    
-     R(14C) Calcite      	1.67789e-013	         14.269  pmc       
-
---------------------------------Isotope Alphas---------------------------------
-
-                                                              1000ln(Alpha)
-                                                         ----------------------
-     Isotope Ratio                   Solution alpha      Solution        25.0 C
-
-Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
-Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
-Alpha 18O O2(aq)/H2O(l)                           1  -2.2712e-009             0
-Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1  -8.8818e-013             0
-Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
-Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1  -1.7263e-009             0
-Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
-Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
-Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
-Alpha 13C Calcite/CO2(aq)                    1.0107        10.641        10.641
-Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	C                5.840e-003  5.823e-003
-	Ca               2.451e-003  2.444e-003
-	[13C]            6.501e-005  6.482e-005
-	[14C]            9.731e-016  9.703e-016
-	[18O]            1.109e-001  1.106e-001
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   6.989      Charge balance
-                                       pe  =  11.254      Adjusted to redox equilibrium
-                        Activity of water  =   0.998
-                           Ionic strength  =  7.138e-003
-                       Mass of water (kg)  =  9.971e-001
-                 Total alkalinity (eq/kg)  =  4.902e-003
-                       Total CO2 (mol/kg)  =  5.840e-003
-                      Temperature (deg C)  =  25.00
-                  Electrical balance (eq)  = -4.757e-015
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =   9
-                                  Total H  = 1.110126e+002
-                                  Total O  = 5.540996e+001
-
-----------------------------Distribution of species----------------------------
-
-                                               Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
-
-   H3O+           1.111e-007  1.027e-007    -6.954    -6.989    -0.034     (0)  
-   OH-            1.063e-007  9.713e-008    -6.973    -7.013    -0.039     (0)  
-   H2O            5.556e+001  9.980e-001     1.745    -0.001     0.000     18.07
-C(-4)        0.000e+000
-   CH4            0.000e+000  0.000e+000  -124.548  -124.547     0.001     (0)  
-C(4)         5.840e-003
-   HCO3-          4.704e-003  4.303e-003    -2.328    -2.366    -0.039     (0)  
-   CO2            9.958e-004  9.975e-004    -3.002    -3.001     0.001     (0)  
-   CaHCO3+        9.932e-005  9.111e-005    -4.003    -4.040    -0.037     (0)  
-   HCO[18O]O-     9.385e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   HCO2[18O]-     9.385e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   HC[18O]O2-     9.385e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   CaCO3          5.461e-006  5.470e-006    -5.263    -5.262     0.001     (0)  
-   CO[18O]        4.141e-006  4.148e-006    -5.383    -5.382     0.001     (0)  
-   CO3-2          2.801e-006  1.962e-006    -5.553    -5.707    -0.155     (0)  
-   CaHCO2[18O]+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaCO2[18O]     3.269e-008  3.274e-008    -7.486    -7.485     0.001     (0)  
-   HC[18O]O[18O]-  1.872e-008  1.713e-008    -7.728    -7.766    -0.039     (0)  
-   HCO[18O]2-     1.872e-008  1.713e-008    -7.728    -7.766    -0.039     (0)  
-   HC[18O]2O-     1.872e-008  1.713e-008    -7.728    -7.766    -0.039     (0)  
-   CO2[18O]-2     1.677e-008  1.175e-008    -7.776    -7.930    -0.155     (0)  
-Ca           2.451e-003
-   Ca+2           2.345e-003  1.659e-003    -2.630    -2.780    -0.150     (0)  
-   CaHCO3+        9.932e-005  9.111e-005    -4.003    -4.040    -0.037     (0)  
-   CaCO3          5.461e-006  5.470e-006    -5.263    -5.262     0.001     (0)  
-   CaH[13C]O3+    1.107e-006  1.016e-006    -5.956    -5.993    -0.037     (0)  
-   CaHCO2[18O]+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   Ca[13C]O3      6.079e-008  6.089e-008    -7.216    -7.215     0.001     (0)  
-   CaCO2[18O]     3.269e-008  3.274e-008    -7.486    -7.485     0.001     (0)  
-H(0)         4.633e-040
-   H2             2.316e-040  2.320e-040   -39.635   -39.634     0.001     (0)  
-O(0)         1.546e-013
-   O2             7.699e-014  7.712e-014   -13.114   -13.113     0.001     (0)  
-   O[18O]         3.072e-016  3.077e-016   -15.513   -15.512     0.001     (0)  
-[13C](-4)    0.000e+000
-   [13C]H4        0.000e+000  0.000e+000  -126.504  -126.503     0.001     (0)  
-[13C](4)     6.501e-005
-   H[13C]O3-      5.244e-005  4.797e-005    -4.280    -4.319    -0.039     (0)  
-   [13C]O2        1.101e-005  1.102e-005    -4.958    -4.958     0.001     (0)  
-   CaH[13C]O3+    1.107e-006  1.016e-006    -5.956    -5.993    -0.037     (0)  
-   H[13C]O[18O]O-  1.046e-007  9.571e-008    -6.980    -7.019    -0.039     (0)  
-   H[13C]O2[18O]-  1.046e-007  9.571e-008    -6.980    -7.019    -0.039     (0)  
-   H[13C][18O]O2-  1.046e-007  9.571e-008    -6.980    -7.019    -0.039     (0)  
-   Ca[13C]O3      6.079e-008  6.089e-008    -7.216    -7.215     0.001     (0)  
-   [13C]O[18O]    4.576e-008  4.584e-008    -7.339    -7.339     0.001     (0)  
-   [13C]O3-2      3.118e-008  2.185e-008    -7.506    -7.661    -0.155     (0)  
-   CaH[13C]O2[18O]+  2.209e-009  2.027e-009    -8.656    -8.693    -0.037     (0)  
-   CaH[13C]O[18O]O+  2.209e-009  2.027e-009    -8.656    -8.693    -0.037     (0)  
-   CaH[13C][18O]O2+  2.209e-009  2.027e-009    -8.656    -8.693    -0.037     (0)  
-   Ca[13C]O2[18O]  3.638e-010  3.644e-010    -9.439    -9.438     0.001     (0)  
-   H[13C][18O]O[18O]-  2.087e-010  1.910e-010    -9.680    -9.719    -0.039     (0)  
-   H[13C][18O]2O-  2.087e-010  1.910e-010    -9.680    -9.719    -0.039     (0)  
-   H[13C]O[18O]2-  2.087e-010  1.910e-010    -9.680    -9.719    -0.039     (0)  
-   [13C]O2[18O]-2  1.866e-010  1.308e-010    -9.729    -9.884    -0.155     (0)  
-[14C](-4)    0.000e+000
-   [14C]H4        0.000e+000  0.000e+000  -137.332  -137.331     0.001     (0)  
-[14C](4)     9.731e-016
-   H[14C]O3-      7.861e-016  7.192e-016   -15.105   -15.143    -0.039     (0)  
-   [14C]O2        1.636e-016  1.638e-016   -15.786   -15.786     0.001     (0)  
-   CaH[14C]O3+    1.660e-017  1.523e-017   -16.780   -16.817    -0.037     (0)  
-   H[14C][18O]O2-  1.568e-018  1.435e-018   -17.805   -17.843    -0.039     (0)  
-   H[14C]O[18O]O-  1.568e-018  1.435e-018   -17.805   -17.843    -0.039     (0)  
-   H[14C]O2[18O]-  1.568e-018  1.435e-018   -17.805   -17.843    -0.039     (0)  
-   Ca[14C]O3      9.100e-019  9.115e-019   -18.041   -18.040     0.001     (0)  
-   [14C]O[18O]    6.802e-019  6.813e-019   -18.167   -18.167     0.001     (0)  
-   [14C]O3-2      4.668e-019  3.270e-019   -18.331   -18.485    -0.155     (0)  
-   CaH[14C]O2[18O]+  3.312e-020  3.038e-020   -19.480   -19.517    -0.037     (0)  
-   CaH[14C][18O]O2+  3.312e-020  3.038e-020   -19.480   -19.517    -0.037     (0)  
-   CaH[14C]O[18O]O+  3.312e-020  3.038e-020   -19.480   -19.517    -0.037     (0)  
-   Ca[14C]O2[18O]  5.447e-021  5.456e-021   -20.264   -20.263     0.001     (0)  
-   H[14C][18O]2O-  3.129e-021  2.863e-021   -20.505   -20.543    -0.039     (0)  
-   H[14C][18O]O[18O]-  3.129e-021  2.863e-021   -20.505   -20.543    -0.039     (0)  
-   H[14C]O[18O]2-  3.129e-021  2.863e-021   -20.505   -20.543    -0.039     (0)  
-   [14C]O2[18O]-2  2.794e-021  1.957e-021   -20.554   -20.708    -0.155     (0)  
-[18O](-2)    1.109e-001
-   H2[18O]        1.108e-001  1.991e-003    -0.955    -2.701    -1.746     (0)  
-   HCO2[18O]-     9.385e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   HC[18O]O2-     9.385e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-     9.385e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   CO[18O]        4.141e-006  4.148e-006    -5.383    -5.382     0.001     (0)  
-   CaHCO2[18O]+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-[18O](0)     3.078e-016
-   O[18O]         3.072e-016  3.077e-016   -15.513   -15.512     0.001     (0)  
-   [18O]2         3.065e-019  3.070e-019   -18.514   -18.513     0.001     (0)  
-
-------------------------------Saturation indices-------------------------------
-
-	Phase               SI   log IAP   log K(298 K,   1 atm)
-
-	[13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
-	[13C]H4(g)     -123.64   -126.50   -2.86  [13C]H4
-	[13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
-	[13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
-	[14C][18O]2(g)  -19.68    -21.19   -1.50  [14C][18O]2
-	[14C]H4(g)     -134.47   -137.33   -2.86  [14C]H4
-	[14C]O2(g)      -14.32    -15.79   -1.47  [14C]O2
-	[14C]O[18O](g)  -16.70    -18.49   -1.79  [14C]O[18O]
-	[18O]2(g)       -16.22    -18.51   -2.29  [18O]2
-	C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
-	Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
-	Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
-	Ca[13C]O3(s)     -1.96      6.24    8.20  Ca[13C]O3
-	Ca[13C]O[18O]2(s)  -6.86      0.84    7.69  Ca[13C]O[18O]2
-	Ca[14C][18O]3(s) -20.85    -12.69    8.15  Ca[14C][18O]3
-	Ca[14C]O2[18O](s) -14.99     -7.29    7.70  Ca[14C]O2[18O]
-	Ca[14C]O3(s)    -12.78     -4.59    8.19  Ca[14C]O3
-	Ca[14C]O[18O]2(s) -17.68     -9.99    7.69  Ca[14C]O[18O]2
-	CaC[18O]3(s)     -8.07      0.09    8.16  CaC[18O]3
-	CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
-	CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
-	Calcite          -0.01     -8.49   -8.48  CaCO3
-	CH4(g)         -121.69   -124.55   -2.86  CH4
-	CO2(g)           -1.53     -3.00   -1.47  CO2
-	CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-	H2(g)           -36.48    -39.63   -3.15  H2
-	H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
-	H2O(g)           -1.51     -0.00    1.51  H2O
-	O2(g)           -10.22    -13.11   -2.89  O2
-	O[18O](g)       -12.92    -15.81   -2.89  O[18O]
-
-
-Reaction step 43.
-
-Using solution 1.	
-Using solid solution assemblage 1.	With [14C]
-Using reaction 1.	
-
-Reaction 1.	
-
-	 5.000e-004 moles of the following reaction have been added:
-
-	                 Relative
-	Reactant            moles
-
-	CaCO2[18O](s)        0.00608
-	CaCO[18O]2(s)        0.00001
-	CaC[18O]3(s)         0.00000
-	Ca[13C]O2[18O](s)      0.00007
-	Ca[13C]O3(s)         0.01101
-	Ca[13C]O[18O]2(s)      0.00000
-	Ca[13C][18O]3(s)      0.00000
-	Calcite              0.98283
-
-	                 Relative
-	Element             moles
-	C                    0.98893
-	Ca                   1.00000
-	O                    2.99384
-	[13C]                0.01108
-	[18O]                0.00618
-
-----------------------------------User print-----------------------------------
-
-Calcite added:            43  2.1500e-002  5.0000e-004 
-
---------------------------------Solid solutions--------------------------------
-
-
-Solid solution                Component        Moles  Delta moles   Mole fract
-
-Calcite                                    1.91e-002
-                                Calcite    1.87e-002    4.91e-004    9.83e-001
-                          CaCO2[18O](s)    1.15e-004    3.03e-006    6.05e-003
-                          CaCO[18O]2(s)    2.37e-007    6.21e-009    1.24e-005
-                           CaC[18O]3(s)    1.62e-010    4.25e-012    8.50e-009
-                           Ca[13C]O3(s)    2.09e-004    5.50e-006    1.10e-002
-                      Ca[13C]O2[18O](s)    1.29e-006    3.39e-008    6.76e-005
-                      Ca[13C]O[18O]2(s)    2.64e-009    6.95e-011    1.39e-007
-                       Ca[13C][18O]3(s)    1.81e-012    4.76e-014    9.50e-011
-                           Ca[14C]O3(s)    3.08e-015    1.94e-017    1.62e-013
-                      Ca[14C]O2[18O](s)    1.90e-017    1.19e-019    9.95e-016
-                      Ca[14C]O[18O]2(s)    3.89e-020    2.45e-022    2.04e-018
-                       Ca[14C][18O]3(s)    2.66e-023    1.67e-025    1.40e-021
-
---------------------------------Isotope Ratios---------------------------------
-
-            Isotope Ratio	       Ratio	    Input Units
-
-     R(18O)              	1.99519e-003	        -4.9903  permil    
-     R(13C)              	1.11321e-002	         -4.302  permil    
-     R(14C)              	1.63289e-013	         13.886  pmc       
-     R(18O) H2O(l)       	1.99519e-003	        -4.9918  permil    
-     R(18O) OH-          	1.92122e-003	        -41.879  permil    
-     R(18O) H3O+         	2.04133e-003	         18.016  permil    
-     R(18O) O2(aq)       	1.99519e-003	        -4.9918  permil    
-     R(13C) CO2(aq)      	1.10524e-002	        -11.428  permil    
-     R(14C) CO2(aq)      	1.60959e-013	         13.688  pmc       
-     R(18O) CO2(aq)      	2.07916e-003	         36.882  permil    
-     R(18O) HCO3-        	1.99519e-003	        -4.9918  permil    
-     R(13C) HCO3-        	1.11486e-002	        -2.8273  permil    
-     R(14C) HCO3-        	1.63771e-013	         13.927  pmc       
-     R(18O) CO3-2        	1.99519e-003	        -4.9918  permil    
-     R(13C) CO3-2        	1.11326e-002	        -4.2584  permil    
-     R(14C) CO3-2        	1.63302e-013	         13.888  pmc       
-     R(18O) Calcite      	2.05263e-003	         23.655  permil    
-     R(13C) Calcite      	1.11707e-002	       -0.85228  permil    
-     R(14C) Calcite      	1.64421e-013	         13.983  pmc       
-
---------------------------------Isotope Alphas---------------------------------
-
-                                                              1000ln(Alpha)
-                                                         ----------------------
-     Isotope Ratio                   Solution alpha      Solution        25.0 C
-
-Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
-Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
-Alpha 18O O2(aq)/H2O(l)                           1  -2.2441e-009             0
-Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1  -2.4425e-012             0
-Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
-Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1  -1.6983e-009             0
-Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
-Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
-Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
-Alpha 13C Calcite/CO2(aq)                    1.0107        10.641        10.641
-Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	C                5.840e-003  5.823e-003
-	Ca               2.451e-003  2.444e-003
-	[13C]            6.501e-005  6.482e-005
-	[14C]            9.536e-016  9.508e-016
-	[18O]            1.109e-001  1.106e-001
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   6.989      Charge balance
-                                       pe  =  11.275      Adjusted to redox equilibrium
-                        Activity of water  =   0.998
-                           Ionic strength  =  7.138e-003
-                       Mass of water (kg)  =  9.971e-001
-                 Total alkalinity (eq/kg)  =  4.902e-003
-                       Total CO2 (mol/kg)  =  5.840e-003
-                      Temperature (deg C)  =  25.00
-                  Electrical balance (eq)  = -4.770e-015
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =   9
-                                  Total H  = 1.110126e+002
-                                  Total O  = 5.540996e+001
-
-----------------------------Distribution of species----------------------------
-
-                                               Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
-
-   H3O+           1.111e-007  1.027e-007    -6.954    -6.989    -0.034     (0)  
-   OH-            1.063e-007  9.713e-008    -6.973    -7.013    -0.039     (0)  
-   H2O            5.556e+001  9.980e-001     1.745    -0.001     0.000     18.07
-C(-4)        0.000e+000
-   CH4            0.000e+000  0.000e+000  -124.708  -124.708     0.001     (0)  
-C(4)         5.840e-003
-   HCO3-          4.704e-003  4.303e-003    -2.328    -2.366    -0.039     (0)  
-   CO2            9.958e-004  9.975e-004    -3.002    -3.001     0.001     (0)  
-   CaHCO3+        9.932e-005  9.111e-005    -4.003    -4.040    -0.037     (0)  
-   HCO2[18O]-     9.385e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   HC[18O]O2-     9.385e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-     9.385e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   CaCO3          5.461e-006  5.470e-006    -5.263    -5.262     0.001     (0)  
-   CO[18O]        4.141e-006  4.148e-006    -5.383    -5.382     0.001     (0)  
-   CO3-2          2.801e-006  1.962e-006    -5.553    -5.707    -0.155     (0)  
-   CaHCO2[18O]+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaCO2[18O]     3.269e-008  3.274e-008    -7.486    -7.485     0.001     (0)  
-   HC[18O]O[18O]-  1.872e-008  1.713e-008    -7.728    -7.766    -0.039     (0)  
-   HCO[18O]2-     1.872e-008  1.713e-008    -7.728    -7.766    -0.039     (0)  
-   HC[18O]2O-     1.872e-008  1.713e-008    -7.728    -7.766    -0.039     (0)  
-   CO2[18O]-2     1.677e-008  1.175e-008    -7.776    -7.930    -0.155     (0)  
-Ca           2.451e-003
-   Ca+2           2.345e-003  1.659e-003    -2.630    -2.780    -0.150     (0)  
-   CaHCO3+        9.932e-005  9.111e-005    -4.003    -4.040    -0.037     (0)  
-   CaCO3          5.461e-006  5.470e-006    -5.263    -5.262     0.001     (0)  
-   CaH[13C]O3+    1.107e-006  1.016e-006    -5.956    -5.993    -0.037     (0)  
-   CaHCO2[18O]+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   Ca[13C]O3      6.079e-008  6.089e-008    -7.216    -7.215     0.001     (0)  
-   CaCO2[18O]     3.269e-008  3.274e-008    -7.486    -7.485     0.001     (0)  
-H(0)         4.224e-040
-   H2             2.112e-040  2.115e-040   -39.675   -39.675     0.001     (0)  
-O(0)         1.860e-013
-   O2             9.263e-014  9.278e-014   -13.033   -13.033     0.001     (0)  
-   O[18O]         3.696e-016  3.702e-016   -15.432   -15.432     0.001     (0)  
-[13C](-4)    0.000e+000
-   [13C]H4        0.000e+000  0.000e+000  -126.665  -126.664     0.001     (0)  
-[13C](4)     6.501e-005
-   H[13C]O3-      5.244e-005  4.797e-005    -4.280    -4.319    -0.039     (0)  
-   [13C]O2        1.101e-005  1.102e-005    -4.958    -4.958     0.001     (0)  
-   CaH[13C]O3+    1.107e-006  1.016e-006    -5.956    -5.993    -0.037     (0)  
-   H[13C]O2[18O]-  1.046e-007  9.572e-008    -6.980    -7.019    -0.039     (0)  
-   H[13C][18O]O2-  1.046e-007  9.572e-008    -6.980    -7.019    -0.039     (0)  
-   H[13C]O[18O]O-  1.046e-007  9.572e-008    -6.980    -7.019    -0.039     (0)  
-   Ca[13C]O3      6.079e-008  6.089e-008    -7.216    -7.215     0.001     (0)  
-   [13C]O[18O]    4.577e-008  4.584e-008    -7.339    -7.339     0.001     (0)  
-   [13C]O3-2      3.118e-008  2.185e-008    -7.506    -7.661    -0.155     (0)  
-   CaH[13C]O[18O]O+  2.209e-009  2.027e-009    -8.656    -8.693    -0.037     (0)  
-   CaH[13C][18O]O2+  2.209e-009  2.027e-009    -8.656    -8.693    -0.037     (0)  
-   CaH[13C]O2[18O]+  2.209e-009  2.027e-009    -8.656    -8.693    -0.037     (0)  
-   Ca[13C]O2[18O]  3.639e-010  3.645e-010    -9.439    -9.438     0.001     (0)  
-   H[13C][18O]O[18O]-  2.087e-010  1.910e-010    -9.680    -9.719    -0.039     (0)  
-   H[13C][18O]2O-  2.087e-010  1.910e-010    -9.680    -9.719    -0.039     (0)  
-   H[13C]O[18O]2-  2.087e-010  1.910e-010    -9.680    -9.719    -0.039     (0)  
-   [13C]O2[18O]-2  1.867e-010  1.308e-010    -9.729    -9.884    -0.155     (0)  
-[14C](-4)    0.000e+000
-   [14C]H4        0.000e+000  0.000e+000  -137.502  -137.501     0.001     (0)  
-[14C](4)     9.536e-016
-   H[14C]O3-      7.703e-016  7.047e-016   -15.113   -15.152    -0.039     (0)  
-   [14C]O2        1.603e-016  1.605e-016   -15.795   -15.794     0.001     (0)  
-   CaH[14C]O3+    1.627e-017  1.492e-017   -16.789   -16.826    -0.037     (0)  
-   H[14C][18O]O2-  1.537e-018  1.406e-018   -17.813   -17.852    -0.039     (0)  
-   H[14C]O[18O]O-  1.537e-018  1.406e-018   -17.813   -17.852    -0.039     (0)  
-   H[14C]O2[18O]-  1.537e-018  1.406e-018   -17.813   -17.852    -0.039     (0)  
-   Ca[14C]O3      8.917e-019  8.932e-019   -18.050   -18.049     0.001     (0)  
-   [14C]O[18O]    6.665e-019  6.676e-019   -18.176   -18.175     0.001     (0)  
-   [14C]O3-2      4.574e-019  3.205e-019   -18.340   -18.494    -0.155     (0)  
-   CaH[14C]O2[18O]+  3.245e-020  2.977e-020   -19.489   -19.526    -0.037     (0)  
-   CaH[14C][18O]O2+  3.245e-020  2.977e-020   -19.489   -19.526    -0.037     (0)  
-   CaH[14C]O[18O]O+  3.245e-020  2.977e-020   -19.489   -19.526    -0.037     (0)  
-   Ca[14C]O2[18O]  5.338e-021  5.346e-021   -20.273   -20.272     0.001     (0)  
-   H[14C][18O]O[18O]-  3.066e-021  2.805e-021   -20.513   -20.552    -0.039     (0)  
-   H[14C]O[18O]2-  3.066e-021  2.805e-021   -20.513   -20.552    -0.039     (0)  
-   H[14C][18O]2O-  3.066e-021  2.805e-021   -20.513   -20.552    -0.039     (0)  
-   [14C]O2[18O]-2  2.738e-021  1.918e-021   -20.563   -20.717    -0.155     (0)  
-[18O](-2)    1.109e-001
-   H2[18O]        1.108e-001  1.991e-003    -0.955    -2.701    -1.746     (0)  
-   HCO2[18O]-     9.385e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   HC[18O]O2-     9.385e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-     9.385e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   CO[18O]        4.141e-006  4.148e-006    -5.383    -5.382     0.001     (0)  
-   CaHCO2[18O]+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-[18O](0)     3.704e-016
-   O[18O]         3.696e-016  3.702e-016   -15.432   -15.432     0.001     (0)  
-   [18O]2         3.687e-019  3.693e-019   -18.433   -18.433     0.001     (0)  
-
-------------------------------Saturation indices-------------------------------
-
-	Phase               SI   log IAP   log K(298 K,   1 atm)
-
-	[13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
-	[13C]H4(g)     -123.80   -126.66   -2.86  [13C]H4
-	[13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
-	[13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
-	[14C][18O]2(g)  -19.69    -21.19   -1.50  [14C][18O]2
-	[14C]H4(g)     -134.64   -137.50   -2.86  [14C]H4
-	[14C]O2(g)      -14.33    -15.79   -1.47  [14C]O2
-	[14C]O[18O](g)  -16.71    -18.49   -1.79  [14C]O[18O]
-	[18O]2(g)       -16.14    -18.43   -2.29  [18O]2
-	C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
-	Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
-	Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
-	Ca[13C]O3(s)     -1.96      6.24    8.20  Ca[13C]O3
-	Ca[13C]O[18O]2(s)  -6.86      0.84    7.69  Ca[13C]O[18O]2
-	Ca[14C][18O]3(s) -20.85    -12.70    8.15  Ca[14C][18O]3
-	Ca[14C]O2[18O](s) -15.00     -7.30    7.70  Ca[14C]O2[18O]
-	Ca[14C]O3(s)    -12.79     -4.60    8.19  Ca[14C]O3
-	Ca[14C]O[18O]2(s) -17.69    -10.00    7.69  Ca[14C]O[18O]2
-	CaC[18O]3(s)     -8.07      0.09    8.16  CaC[18O]3
-	CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
-	CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
-	Calcite          -0.01     -8.49   -8.48  CaCO3
-	CH4(g)         -121.85   -124.71   -2.86  CH4
-	CO2(g)           -1.53     -3.00   -1.47  CO2
-	CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-	H2(g)           -36.52    -39.67   -3.15  H2
-	H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
-	H2O(g)           -1.51     -0.00    1.51  H2O
-	O2(g)           -10.14    -13.03   -2.89  O2
-	O[18O](g)       -12.84    -15.73   -2.89  O[18O]
-
-
-Reaction step 44.
-
-Using solution 1.	
-Using solid solution assemblage 1.	With [14C]
-Using reaction 1.	
-
-Reaction 1.	
-
-	 5.000e-004 moles of the following reaction have been added:
-
-	                 Relative
-	Reactant            moles
-
-	CaCO2[18O](s)        0.00608
-	CaCO[18O]2(s)        0.00001
-	CaC[18O]3(s)         0.00000
-	Ca[13C]O2[18O](s)      0.00007
-	Ca[13C]O3(s)         0.01101
-	Ca[13C]O[18O]2(s)      0.00000
-	Ca[13C][18O]3(s)      0.00000
-	Calcite              0.98283
-
-	                 Relative
-	Element             moles
-	C                    0.98893
-	Ca                   1.00000
-	O                    2.99384
-	[13C]                0.01108
-	[18O]                0.00618
-
-----------------------------------User print-----------------------------------
-
-Calcite added:            44  2.2000e-002  5.0000e-004 
-
---------------------------------Solid solutions--------------------------------
-
-
-Solid solution                Component        Moles  Delta moles   Mole fract
-
-Calcite                                    1.96e-002
-                                Calcite    1.92e-002    4.91e-004    9.83e-001
-                          CaCO2[18O](s)    1.18e-004    3.03e-006    6.05e-003
-                          CaCO[18O]2(s)    2.43e-007    6.21e-009    1.24e-005
-                           CaC[18O]3(s)    1.66e-010    4.25e-012    8.50e-009
-                           Ca[13C]O3(s)    2.15e-004    5.50e-006    1.10e-002
-                      Ca[13C]O2[18O](s)    1.32e-006    3.39e-008    6.76e-005
-                      Ca[13C]O[18O]2(s)    2.71e-009    6.95e-011    1.39e-007
-                       Ca[13C][18O]3(s)    1.86e-012    4.76e-014    9.50e-011
-                           Ca[14C]O3(s)    3.10e-015    1.86e-017    1.58e-013
-                      Ca[14C]O2[18O](s)    1.91e-017    1.15e-019    9.76e-016
-                      Ca[14C]O[18O]2(s)    3.92e-020    2.35e-022    2.00e-018
-                       Ca[14C][18O]3(s)    2.68e-023    1.61e-025    1.37e-021
-
---------------------------------Isotope Ratios---------------------------------
-
-            Isotope Ratio	       Ratio	    Input Units
-
-     R(18O)              	1.99519e-003	        -4.9901  permil    
-     R(13C)              	1.11327e-002	        -4.2447  permil    
-     R(14C)              	1.60075e-013	         13.613  pmc       
-     R(18O) H2O(l)       	1.99519e-003	        -4.9916  permil    
-     R(18O) OH-          	1.92122e-003	        -41.879  permil    
-     R(18O) H3O+         	2.04133e-003	         18.016  permil    
-     R(18O) O2(aq)       	1.99519e-003	        -4.9916  permil    
-     R(13C) CO2(aq)      	1.10531e-002	        -11.371  permil    
-     R(14C) CO2(aq)      	1.57791e-013	         13.419  pmc       
-     R(18O) CO2(aq)      	2.07916e-003	         36.882  permil    
-     R(18O) HCO3-        	1.99519e-003	        -4.9916  permil    
-     R(13C) HCO3-        	1.11492e-002	        -2.7699  permil    
-     R(14C) HCO3-        	1.60548e-013	         13.653  pmc       
-     R(18O) CO3-2        	1.99519e-003	        -4.9916  permil    
-     R(13C) CO3-2        	1.11332e-002	        -4.2011  permil    
-     R(14C) CO3-2        	1.60088e-013	         13.614  pmc       
-     R(18O) Calcite      	2.05263e-003	         23.655  permil    
-     R(13C) Calcite      	1.11713e-002	       -0.79477  permil    
-     R(14C) Calcite      	1.61185e-013	         13.707  pmc       
-
---------------------------------Isotope Alphas---------------------------------
-
-                                                              1000ln(Alpha)
-                                                         ----------------------
-     Isotope Ratio                   Solution alpha      Solution        25.0 C
-
-Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
-Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
-Alpha 18O O2(aq)/H2O(l)                           1  -2.2586e-009             0
-Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1   -4.774e-012             0
-Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
-Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1  -1.6361e-009             0
-Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
-Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
-Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
-Alpha 13C Calcite/CO2(aq)                    1.0107        10.641        10.641
-Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	C                5.840e-003  5.823e-003
-	Ca               2.451e-003  2.444e-003
-	[13C]            6.501e-005  6.482e-005
-	[14C]            9.348e-016  9.321e-016
-	[18O]            1.109e-001  1.106e-001
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   6.989      Charge balance
-                                       pe  =  11.268      Adjusted to redox equilibrium
-                        Activity of water  =   0.998
-                           Ionic strength  =  7.138e-003
-                       Mass of water (kg)  =  9.971e-001
-                 Total alkalinity (eq/kg)  =  4.902e-003
-                       Total CO2 (mol/kg)  =  5.840e-003
-                      Temperature (deg C)  =  25.00
-                  Electrical balance (eq)  = -4.766e-015
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  17
-                                  Total H  = 1.110126e+002
-                                  Total O  = 5.540996e+001
-
-----------------------------Distribution of species----------------------------
-
-                                               Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
-
-   H3O+           1.111e-007  1.027e-007    -6.954    -6.989    -0.034     (0)  
-   OH-            1.063e-007  9.713e-008    -6.973    -7.013    -0.039     (0)  
-   H2O            5.556e+001  9.980e-001     1.745    -0.001     0.000     18.07
-C(-4)        0.000e+000
-   CH4            0.000e+000  0.000e+000  -124.655  -124.654     0.001     (0)  
-C(4)         5.840e-003
-   HCO3-          4.704e-003  4.303e-003    -2.328    -2.366    -0.039     (0)  
-   CO2            9.958e-004  9.975e-004    -3.002    -3.001     0.001     (0)  
-   CaHCO3+        9.932e-005  9.111e-005    -4.003    -4.040    -0.037     (0)  
-   HC[18O]O2-     9.385e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-     9.385e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   HCO2[18O]-     9.385e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   CaCO3          5.461e-006  5.470e-006    -5.263    -5.262     0.001     (0)  
-   CO[18O]        4.141e-006  4.148e-006    -5.383    -5.382     0.001     (0)  
-   CO3-2          2.801e-006  1.962e-006    -5.553    -5.707    -0.155     (0)  
-   CaHCO2[18O]+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaCO2[18O]     3.269e-008  3.274e-008    -7.486    -7.485     0.001     (0)  
-   HC[18O]O[18O]-  1.872e-008  1.713e-008    -7.728    -7.766    -0.039     (0)  
-   HCO[18O]2-     1.872e-008  1.713e-008    -7.728    -7.766    -0.039     (0)  
-   HC[18O]2O-     1.872e-008  1.713e-008    -7.728    -7.766    -0.039     (0)  
-   CO2[18O]-2     1.677e-008  1.175e-008    -7.776    -7.930    -0.155     (0)  
-Ca           2.451e-003
-   Ca+2           2.345e-003  1.659e-003    -2.630    -2.780    -0.150     (0)  
-   CaHCO3+        9.932e-005  9.111e-005    -4.003    -4.040    -0.037     (0)  
-   CaCO3          5.461e-006  5.470e-006    -5.263    -5.262     0.001     (0)  
-   CaH[13C]O3+    1.107e-006  1.016e-006    -5.956    -5.993    -0.037     (0)  
-   CaHCO2[18O]+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   Ca[13C]O3      6.079e-008  6.089e-008    -7.216    -7.215     0.001     (0)  
-   CaCO2[18O]     3.269e-008  3.274e-008    -7.486    -7.485     0.001     (0)  
-H(0)         4.355e-040
-   H2             2.177e-040  2.181e-040   -39.662   -39.661     0.001     (0)  
-O(0)         1.750e-013
-   O2             8.714e-014  8.728e-014   -13.060   -13.059     0.001     (0)  
-   O[18O]         3.477e-016  3.483e-016   -15.459   -15.458     0.001     (0)  
-[13C](-4)    0.000e+000
-   [13C]H4        0.000e+000  0.000e+000  -126.612  -126.611     0.001     (0)  
-[13C](4)     6.501e-005
-   H[13C]O3-      5.244e-005  4.798e-005    -4.280    -4.319    -0.039     (0)  
-   [13C]O2        1.101e-005  1.102e-005    -4.958    -4.958     0.001     (0)  
-   CaH[13C]O3+    1.107e-006  1.016e-006    -5.956    -5.993    -0.037     (0)  
-   H[13C][18O]O2-  1.046e-007  9.572e-008    -6.980    -7.019    -0.039     (0)  
-   H[13C]O[18O]O-  1.046e-007  9.572e-008    -6.980    -7.019    -0.039     (0)  
-   H[13C]O2[18O]-  1.046e-007  9.572e-008    -6.980    -7.019    -0.039     (0)  
-   Ca[13C]O3      6.079e-008  6.089e-008    -7.216    -7.215     0.001     (0)  
-   [13C]O[18O]    4.577e-008  4.585e-008    -7.339    -7.339     0.001     (0)  
-   [13C]O3-2      3.119e-008  2.185e-008    -7.506    -7.661    -0.155     (0)  
-   CaH[13C][18O]O2+  2.209e-009  2.027e-009    -8.656    -8.693    -0.037     (0)  
-   CaH[13C]O2[18O]+  2.209e-009  2.027e-009    -8.656    -8.693    -0.037     (0)  
-   CaH[13C]O[18O]O+  2.209e-009  2.027e-009    -8.656    -8.693    -0.037     (0)  
-   Ca[13C]O2[18O]  3.639e-010  3.645e-010    -9.439    -9.438     0.001     (0)  
-   H[13C][18O]O[18O]-  2.088e-010  1.910e-010    -9.680    -9.719    -0.039     (0)  
-   H[13C][18O]2O-  2.088e-010  1.910e-010    -9.680    -9.719    -0.039     (0)  
-   H[13C]O[18O]2-  2.088e-010  1.910e-010    -9.680    -9.719    -0.039     (0)  
-   [13C]O2[18O]-2  1.867e-010  1.308e-010    -9.729    -9.883    -0.155     (0)  
-[14C](-4)    0.000e+000
-   [14C]H4        0.000e+000  0.000e+000  -137.457  -137.456     0.001     (0)  
-[14C](4)     9.348e-016
-   H[14C]O3-      7.551e-016  6.909e-016   -15.122   -15.161    -0.039     (0)  
-   [14C]O2        1.571e-016  1.574e-016   -15.804   -15.803     0.001     (0)  
-   CaH[14C]O3+    1.595e-017  1.463e-017   -16.797   -16.835    -0.037     (0)  
-   H[14C][18O]O2-  1.507e-018  1.378e-018   -17.822   -17.861    -0.039     (0)  
-   H[14C]O[18O]O-  1.507e-018  1.378e-018   -17.822   -17.861    -0.039     (0)  
-   H[14C]O2[18O]-  1.507e-018  1.378e-018   -17.822   -17.861    -0.039     (0)  
-   Ca[14C]O3      8.742e-019  8.756e-019   -18.058   -18.058     0.001     (0)  
-   [14C]O[18O]    6.534e-019  6.545e-019   -18.185   -18.184     0.001     (0)  
-   [14C]O3-2      4.484e-019  3.142e-019   -18.348   -18.503    -0.155     (0)  
-   CaH[14C]O2[18O]+  3.182e-020  2.919e-020   -19.497   -19.535    -0.037     (0)  
-   CaH[14C][18O]O2+  3.182e-020  2.919e-020   -19.497   -19.535    -0.037     (0)  
-   CaH[14C]O[18O]O+  3.182e-020  2.919e-020   -19.497   -19.535    -0.037     (0)  
-   Ca[14C]O2[18O]  5.232e-021  5.241e-021   -20.281   -20.281     0.001     (0)  
-   H[14C]O[18O]2-  3.006e-021  2.750e-021   -20.522   -20.561    -0.039     (0)  
-   H[14C][18O]2O-  3.006e-021  2.750e-021   -20.522   -20.561    -0.039     (0)  
-   H[14C][18O]O[18O]-  3.006e-021  2.750e-021   -20.522   -20.561    -0.039     (0)  
-   [14C]O2[18O]-2  2.684e-021  1.880e-021   -20.571   -20.726    -0.155     (0)  
-[18O](-2)    1.109e-001
-   H2[18O]        1.108e-001  1.991e-003    -0.955    -2.701    -1.746     (0)  
-   HCO2[18O]-     9.385e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   HC[18O]O2-     9.385e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-     9.385e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   CO[18O]        4.141e-006  4.148e-006    -5.383    -5.382     0.001     (0)  
-   CaHCO2[18O]+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-[18O](0)     3.484e-016
-   O[18O]         3.477e-016  3.483e-016   -15.459   -15.458     0.001     (0)  
-   [18O]2         3.469e-019  3.474e-019   -18.460   -18.459     0.001     (0)  
-
-------------------------------Saturation indices-------------------------------
-
-	Phase               SI   log IAP   log K(298 K,   1 atm)
-
-	[13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
-	[13C]H4(g)     -123.75   -126.61   -2.86  [13C]H4
-	[13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
-	[13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
-	[14C][18O]2(g)  -19.70    -21.20   -1.50  [14C][18O]2
-	[14C]H4(g)     -134.60   -137.46   -2.86  [14C]H4
-	[14C]O2(g)      -14.33    -15.80   -1.47  [14C]O2
-	[14C]O[18O](g)  -16.72    -18.50   -1.79  [14C]O[18O]
-	[18O]2(g)       -16.17    -18.46   -2.29  [18O]2
-	C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
-	Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
-	Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
-	Ca[13C]O3(s)     -1.96      6.24    8.20  Ca[13C]O3
-	Ca[13C]O[18O]2(s)  -6.86      0.84    7.69  Ca[13C]O[18O]2
-	Ca[14C][18O]3(s) -20.86    -12.71    8.15  Ca[14C][18O]3
-	Ca[14C]O2[18O](s) -15.01     -7.31    7.70  Ca[14C]O2[18O]
-	Ca[14C]O3(s)    -12.80     -4.61    8.19  Ca[14C]O3
-	Ca[14C]O[18O]2(s) -17.70    -10.01    7.69  Ca[14C]O[18O]2
-	CaC[18O]3(s)     -8.07      0.09    8.16  CaC[18O]3
-	CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
-	CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
-	Calcite          -0.01     -8.49   -8.48  CaCO3
-	CH4(g)         -121.79   -124.65   -2.86  CH4
-	CO2(g)           -1.53     -3.00   -1.47  CO2
-	CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-	H2(g)           -36.51    -39.66   -3.15  H2
-	H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
-	H2O(g)           -1.51     -0.00    1.51  H2O
-	O2(g)           -10.17    -13.06   -2.89  O2
-	O[18O](g)       -12.87    -15.76   -2.89  O[18O]
-
-
-Reaction step 45.
-
-Using solution 1.	
-Using solid solution assemblage 1.	With [14C]
-Using reaction 1.	
-
-Reaction 1.	
-
-	 5.000e-004 moles of the following reaction have been added:
-
-	                 Relative
-	Reactant            moles
-
-	CaCO2[18O](s)        0.00608
-	CaCO[18O]2(s)        0.00001
-	CaC[18O]3(s)         0.00000
-	Ca[13C]O2[18O](s)      0.00007
-	Ca[13C]O3(s)         0.01101
-	Ca[13C]O[18O]2(s)      0.00000
-	Ca[13C][18O]3(s)      0.00000
-	Calcite              0.98283
-
-	                 Relative
-	Element             moles
-	C                    0.98893
-	Ca                   1.00000
-	O                    2.99384
-	[13C]                0.01108
-	[18O]                0.00618
-
-----------------------------------User print-----------------------------------
-
-Calcite added:            45  2.2500e-002  5.0000e-004 
-
---------------------------------Solid solutions--------------------------------
-
-
-Solid solution                Component        Moles  Delta moles   Mole fract
-
-Calcite                                    2.01e-002
-                                Calcite    1.97e-002    4.91e-004    9.83e-001
-                          CaCO2[18O](s)    1.21e-004    3.03e-006    6.05e-003
-                          CaCO[18O]2(s)    2.49e-007    6.21e-009    1.24e-005
-                           CaC[18O]3(s)    1.70e-010    4.25e-012    8.50e-009
-                           Ca[13C]O3(s)    2.20e-004    5.50e-006    1.10e-002
-                      Ca[13C]O2[18O](s)    1.36e-006    3.39e-008    6.76e-005
-                      Ca[13C]O[18O]2(s)    2.78e-009    6.95e-011    1.39e-007
-                       Ca[13C][18O]3(s)    1.90e-012    4.76e-014    9.50e-011
-                           Ca[14C]O3(s)    3.12e-015    1.79e-017    1.55e-013
-                      Ca[14C]O2[18O](s)    1.92e-017    1.10e-019    9.57e-016
-                      Ca[14C]O[18O]2(s)    3.94e-020    2.26e-022    1.96e-018
-                       Ca[14C][18O]3(s)    2.69e-023    1.55e-025    1.34e-021
-
---------------------------------Isotope Ratios---------------------------------
-
-            Isotope Ratio	       Ratio	    Input Units
-
-     R(18O)              	1.99519e-003	          -4.99  permil    
-     R(13C)              	1.11334e-002	        -4.1896  permil    
-     R(14C)              	1.56985e-013	          13.35  pmc       
-     R(18O) H2O(l)       	1.99519e-003	        -4.9915  permil    
-     R(18O) OH-          	1.92122e-003	        -41.879  permil    
-     R(18O) H3O+         	2.04133e-003	         18.016  permil    
-     R(18O) O2(aq)       	1.99519e-003	        -4.9915  permil    
-     R(13C) CO2(aq)      	1.10537e-002	        -11.316  permil    
-     R(14C) CO2(aq)      	1.54745e-013	          13.16  pmc       
-     R(18O) CO2(aq)      	2.07916e-003	         36.882  permil    
-     R(18O) HCO3-        	1.99519e-003	        -4.9915  permil    
-     R(13C) HCO3-        	1.11498e-002	        -2.7148  permil    
-     R(14C) HCO3-        	1.57449e-013	          13.39  pmc       
-     R(18O) CO3-2        	1.99519e-003	        -4.9915  permil    
-     R(13C) CO3-2        	1.11338e-002	         -4.146  permil    
-     R(14C) CO3-2        	1.56998e-013	         13.351  pmc       
-     R(18O) Calcite      	2.05263e-003	         23.655  permil    
-     R(13C) Calcite      	1.11719e-002	       -0.73948  permil    
-     R(14C) Calcite      	1.58073e-013	         13.443  pmc       
-
---------------------------------Isotope Alphas---------------------------------
-
-                                                              1000ln(Alpha)
-                                                         ----------------------
-     Isotope Ratio                   Solution alpha      Solution        25.0 C
-
-Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
-Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
-Alpha 18O O2(aq)/H2O(l)                           1  -2.2814e-009             0
-Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1   1.3323e-012             0
-Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
-Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1  -1.7665e-009             0
-Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
-Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
-Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
-Alpha 13C Calcite/CO2(aq)                    1.0107        10.641        10.641
-Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	C                5.840e-003  5.823e-003
-	Ca               2.451e-003  2.444e-003
-	[13C]            6.502e-005  6.483e-005
-	[14C]            9.168e-016  9.141e-016
-	[18O]            1.109e-001  1.106e-001
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   6.989      Charge balance
-                                       pe  =  11.240      Adjusted to redox equilibrium
-                        Activity of water  =   0.998
-                           Ionic strength  =  7.138e-003
-                       Mass of water (kg)  =  9.971e-001
-                 Total alkalinity (eq/kg)  =  4.902e-003
-                       Total CO2 (mol/kg)  =  5.840e-003
-                      Temperature (deg C)  =  25.00
-                  Electrical balance (eq)  = -4.764e-015
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =   9
-                                  Total H  = 1.110126e+002
-                                  Total O  = 5.540996e+001
-
-----------------------------Distribution of species----------------------------
-
-                                               Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
-
-   H3O+           1.111e-007  1.027e-007    -6.954    -6.989    -0.034     (0)  
-   OH-            1.063e-007  9.713e-008    -6.973    -7.013    -0.039     (0)  
-   H2O            5.556e+001  9.980e-001     1.745    -0.001     0.000     18.07
-C(-4)        0.000e+000
-   CH4            0.000e+000  0.000e+000  -124.428  -124.427     0.001     (0)  
-C(4)         5.840e-003
-   HCO3-          4.704e-003  4.303e-003    -2.328    -2.366    -0.039     (0)  
-   CO2            9.958e-004  9.975e-004    -3.002    -3.001     0.001     (0)  
-   CaHCO3+        9.932e-005  9.111e-005    -4.003    -4.040    -0.037     (0)  
-   HCO[18O]O-     9.384e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   HCO2[18O]-     9.384e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   HC[18O]O2-     9.384e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   CaCO3          5.461e-006  5.470e-006    -5.263    -5.262     0.001     (0)  
-   CO[18O]        4.141e-006  4.148e-006    -5.383    -5.382     0.001     (0)  
-   CO3-2          2.801e-006  1.962e-006    -5.553    -5.707    -0.155     (0)  
-   CaHCO2[18O]+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaCO2[18O]     3.269e-008  3.274e-008    -7.486    -7.485     0.001     (0)  
-   HC[18O]O[18O]-  1.872e-008  1.713e-008    -7.728    -7.766    -0.039     (0)  
-   HCO[18O]2-     1.872e-008  1.713e-008    -7.728    -7.766    -0.039     (0)  
-   HC[18O]2O-     1.872e-008  1.713e-008    -7.728    -7.766    -0.039     (0)  
-   CO2[18O]-2     1.677e-008  1.175e-008    -7.776    -7.930    -0.155     (0)  
-Ca           2.451e-003
-   Ca+2           2.345e-003  1.659e-003    -2.630    -2.780    -0.150     (0)  
-   CaHCO3+        9.932e-005  9.111e-005    -4.003    -4.040    -0.037     (0)  
-   CaCO3          5.461e-006  5.470e-006    -5.263    -5.262     0.001     (0)  
-   CaH[13C]O3+    1.107e-006  1.016e-006    -5.956    -5.993    -0.037     (0)  
-   CaHCO2[18O]+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   Ca[13C]O3      6.080e-008  6.090e-008    -7.216    -7.215     0.001     (0)  
-   CaCO2[18O]     3.269e-008  3.274e-008    -7.486    -7.485     0.001     (0)  
-H(0)         4.963e-040
-   H2             2.482e-040  2.486e-040   -39.605   -39.605     0.001     (0)  
-O(0)         1.347e-013
-   O2             6.709e-014  6.720e-014   -13.173   -13.173     0.001     (0)  
-   O[18O]         2.677e-016  2.682e-016   -15.572   -15.572     0.001     (0)  
-[13C](-4)    0.000e+000
-   [13C]H4        0.000e+000  0.000e+000  -126.385  -126.384     0.001     (0)  
-[13C](4)     6.502e-005
-   H[13C]O3-      5.244e-005  4.798e-005    -4.280    -4.319    -0.039     (0)  
-   [13C]O2        1.101e-005  1.103e-005    -4.958    -4.958     0.001     (0)  
-   CaH[13C]O3+    1.107e-006  1.016e-006    -5.956    -5.993    -0.037     (0)  
-   H[13C]O[18O]O-  1.046e-007  9.573e-008    -6.980    -7.019    -0.039     (0)  
-   H[13C]O2[18O]-  1.046e-007  9.573e-008    -6.980    -7.019    -0.039     (0)  
-   H[13C][18O]O2-  1.046e-007  9.573e-008    -6.980    -7.019    -0.039     (0)  
-   Ca[13C]O3      6.080e-008  6.090e-008    -7.216    -7.215     0.001     (0)  
-   [13C]O[18O]    4.577e-008  4.585e-008    -7.339    -7.339     0.001     (0)  
-   [13C]O3-2      3.119e-008  2.185e-008    -7.506    -7.661    -0.155     (0)  
-   CaH[13C]O2[18O]+  2.210e-009  2.027e-009    -8.656    -8.693    -0.037     (0)  
-   CaH[13C]O[18O]O+  2.210e-009  2.027e-009    -8.656    -8.693    -0.037     (0)  
-   CaH[13C][18O]O2+  2.210e-009  2.027e-009    -8.656    -8.693    -0.037     (0)  
-   Ca[13C]O2[18O]  3.639e-010  3.645e-010    -9.439    -9.438     0.001     (0)  
-   H[13C][18O]O[18O]-  2.088e-010  1.910e-010    -9.680    -9.719    -0.039     (0)  
-   H[13C][18O]2O-  2.088e-010  1.910e-010    -9.680    -9.719    -0.039     (0)  
-   H[13C]O[18O]2-  2.088e-010  1.910e-010    -9.680    -9.719    -0.039     (0)  
-   [13C]O2[18O]-2  1.867e-010  1.308e-010    -9.729    -9.883    -0.155     (0)  
-[14C](-4)    0.000e+000
-   [14C]H4        0.000e+000  0.000e+000  -137.238  -137.238     0.001     (0)  
-[14C](4)     9.168e-016
-   H[14C]O3-      7.406e-016  6.775e-016   -15.130   -15.169    -0.039     (0)  
-   [14C]O2        1.541e-016  1.544e-016   -15.812   -15.811     0.001     (0)  
-   CaH[14C]O3+    1.564e-017  1.435e-017   -16.806   -16.843    -0.037     (0)  
-   H[14C][18O]O2-  1.478e-018  1.352e-018   -17.830   -17.869    -0.039     (0)  
-   H[14C]O[18O]O-  1.478e-018  1.352e-018   -17.830   -17.869    -0.039     (0)  
-   H[14C]O2[18O]-  1.478e-018  1.352e-018   -17.830   -17.869    -0.039     (0)  
-   Ca[14C]O3      8.573e-019  8.587e-019   -18.067   -18.066     0.001     (0)  
-   [14C]O[18O]    6.408e-019  6.418e-019   -18.193   -18.193     0.001     (0)  
-   [14C]O3-2      4.398e-019  3.081e-019   -18.357   -18.511    -0.155     (0)  
-   CaH[14C]O2[18O]+  3.120e-020  2.862e-020   -19.506   -19.543    -0.037     (0)  
-   CaH[14C][18O]O2+  3.120e-020  2.862e-020   -19.506   -19.543    -0.037     (0)  
-   CaH[14C]O[18O]O+  3.120e-020  2.862e-020   -19.506   -19.543    -0.037     (0)  
-   Ca[14C]O2[18O]  5.131e-021  5.140e-021   -20.290   -20.289     0.001     (0)  
-   H[14C][18O]2O-  2.948e-021  2.697e-021   -20.530   -20.569    -0.039     (0)  
-   H[14C][18O]O[18O]-  2.948e-021  2.697e-021   -20.530   -20.569    -0.039     (0)  
-   H[14C]O[18O]2-  2.948e-021  2.697e-021   -20.530   -20.569    -0.039     (0)  
-   [14C]O2[18O]-2  2.632e-021  1.844e-021   -20.580   -20.734    -0.155     (0)  
-[18O](-2)    1.109e-001
-   H2[18O]        1.108e-001  1.991e-003    -0.955    -2.701    -1.746     (0)  
-   HCO2[18O]-     9.384e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   HC[18O]O2-     9.384e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-     9.384e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   CO[18O]        4.141e-006  4.148e-006    -5.383    -5.382     0.001     (0)  
-   CaHCO2[18O]+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-[18O](0)     2.683e-016
-   O[18O]         2.677e-016  2.682e-016   -15.572   -15.572     0.001     (0)  
-   [18O]2         2.671e-019  2.675e-019   -18.573   -18.573     0.001     (0)  
-
-------------------------------Saturation indices-------------------------------
-
-	Phase               SI   log IAP   log K(298 K,   1 atm)
-
-	[13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
-	[13C]H4(g)     -123.52   -126.38   -2.86  [13C]H4
-	[13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
-	[13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
-	[14C][18O]2(g)  -19.71    -21.21   -1.50  [14C][18O]2
-	[14C]H4(g)     -134.38   -137.24   -2.86  [14C]H4
-	[14C]O2(g)      -14.34    -15.81   -1.47  [14C]O2
-	[14C]O[18O](g)  -16.72    -18.51   -1.79  [14C]O[18O]
-	[18O]2(g)       -16.28    -18.57   -2.29  [18O]2
-	C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
-	Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
-	Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
-	Ca[13C]O3(s)     -1.96      6.24    8.20  Ca[13C]O3
-	Ca[13C]O[18O]2(s)  -6.86      0.84    7.69  Ca[13C]O[18O]2
-	Ca[14C][18O]3(s) -20.87    -12.72    8.15  Ca[14C][18O]3
-	Ca[14C]O2[18O](s) -15.02     -7.32    7.70  Ca[14C]O2[18O]
-	Ca[14C]O3(s)    -12.81     -4.62    8.19  Ca[14C]O3
-	Ca[14C]O[18O]2(s) -17.71    -10.02    7.69  Ca[14C]O[18O]2
-	CaC[18O]3(s)     -8.07      0.09    8.16  CaC[18O]3
-	CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
-	CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
-	Calcite          -0.01     -8.49   -8.48  CaCO3
-	CH4(g)         -121.57   -124.43   -2.86  CH4
-	CO2(g)           -1.53     -3.00   -1.47  CO2
-	CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-	H2(g)           -36.45    -39.60   -3.15  H2
-	H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
-	H2O(g)           -1.51     -0.00    1.51  H2O
-	O2(g)           -10.28    -13.17   -2.89  O2
-	O[18O](g)       -12.98    -15.87   -2.89  O[18O]
-
-
-Reaction step 46.
-
-Using solution 1.	
-Using solid solution assemblage 1.	With [14C]
-Using reaction 1.	
-
-Reaction 1.	
-
-	 5.000e-004 moles of the following reaction have been added:
-
-	                 Relative
-	Reactant            moles
-
-	CaCO2[18O](s)        0.00608
-	CaCO[18O]2(s)        0.00001
-	CaC[18O]3(s)         0.00000
-	Ca[13C]O2[18O](s)      0.00007
-	Ca[13C]O3(s)         0.01101
-	Ca[13C]O[18O]2(s)      0.00000
-	Ca[13C][18O]3(s)      0.00000
-	Calcite              0.98283
-
-	                 Relative
-	Element             moles
-	C                    0.98893
-	Ca                   1.00000
-	O                    2.99384
-	[13C]                0.01108
-	[18O]                0.00618
-
-----------------------------------User print-----------------------------------
-
-Calcite added:            46  2.3000e-002  5.0000e-004 
-
---------------------------------Solid solutions--------------------------------
-
-
-Solid solution                Component        Moles  Delta moles   Mole fract
-
-Calcite                                    2.06e-002
-                                Calcite    2.02e-002    4.91e-004    9.83e-001
-                          CaCO2[18O](s)    1.24e-004    3.03e-006    6.05e-003
-                          CaCO[18O]2(s)    2.55e-007    6.21e-009    1.24e-005
-                           CaC[18O]3(s)    1.75e-010    4.25e-012    8.50e-009
-                           Ca[13C]O3(s)    2.26e-004    5.50e-006    1.10e-002
-                      Ca[13C]O2[18O](s)    1.39e-006    3.39e-008    6.76e-005
-                      Ca[13C]O[18O]2(s)    2.85e-009    6.95e-011    1.39e-007
-                       Ca[13C][18O]3(s)    1.95e-012    4.76e-014    9.50e-011
-                           Ca[14C]O3(s)    3.13e-015    1.72e-017    1.52e-013
-                      Ca[14C]O2[18O](s)    1.93e-017    1.06e-019    9.39e-016
-                      Ca[14C]O[18O]2(s)    3.96e-020    2.17e-022    1.93e-018
-                       Ca[14C][18O]3(s)    2.71e-023    1.49e-025    1.32e-021
-
---------------------------------Isotope Ratios---------------------------------
-
-            Isotope Ratio	       Ratio	    Input Units
-
-     R(18O)              	1.99519e-003	        -4.9898  permil    
-     R(13C)              	1.11340e-002	        -4.1366  permil    
-     R(14C)              	1.54013e-013	         13.098  pmc       
-     R(18O) H2O(l)       	1.99519e-003	        -4.9914  permil    
-     R(18O) OH-          	1.92122e-003	        -41.879  permil    
-     R(18O) H3O+         	2.04133e-003	         18.017  permil    
-     R(18O) O2(aq)       	1.99519e-003	        -4.9914  permil    
-     R(13C) CO2(aq)      	1.10543e-002	        -11.264  permil    
-     R(14C) CO2(aq)      	1.51815e-013	         12.911  pmc       
-     R(18O) CO2(aq)      	2.07916e-003	         36.883  permil    
-     R(18O) HCO3-        	1.99519e-003	        -4.9914  permil    
-     R(13C) HCO3-        	1.11504e-002	        -2.6617  permil    
-     R(14C) HCO3-        	1.54468e-013	         13.136  pmc       
-     R(18O) CO3-2        	1.99519e-003	        -4.9914  permil    
-     R(13C) CO3-2        	1.11344e-002	        -4.0929  permil    
-     R(14C) CO3-2        	1.54025e-013	         13.099  pmc       
-     R(18O) Calcite      	2.05263e-003	         23.655  permil    
-     R(13C) Calcite      	1.11725e-002	       -0.68629  permil    
-     R(14C) Calcite      	1.55080e-013	         13.188  pmc       
-
---------------------------------Isotope Alphas---------------------------------
-
-                                                              1000ln(Alpha)
-                                                         ----------------------
-     Isotope Ratio                   Solution alpha      Solution        25.0 C
-
-Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
-Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
-Alpha 18O O2(aq)/H2O(l)                           1  -2.2816e-009             0
-Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1  -6.7724e-012             0
-Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
-Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1  -1.6407e-009             0
-Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
-Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
-Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
-Alpha 13C Calcite/CO2(aq)                    1.0107        10.641        10.641
-Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	C                5.840e-003  5.823e-003
-	Ca               2.451e-003  2.444e-003
-	[13C]            6.502e-005  6.483e-005
-	[14C]            8.994e-016  8.968e-016
-	[18O]            1.109e-001  1.106e-001
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   6.989      Charge balance
-                                       pe  =  11.241      Adjusted to redox equilibrium
-                        Activity of water  =   0.998
-                           Ionic strength  =  7.138e-003
-                       Mass of water (kg)  =  9.971e-001
-                 Total alkalinity (eq/kg)  =  4.902e-003
-                       Total CO2 (mol/kg)  =  5.840e-003
-                      Temperature (deg C)  =  25.00
-                  Electrical balance (eq)  = -4.764e-015
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  18
-                                  Total H  = 1.110126e+002
-                                  Total O  = 5.540996e+001
-
-----------------------------Distribution of species----------------------------
-
-                                               Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
-
-   H3O+           1.111e-007  1.027e-007    -6.954    -6.989    -0.034     (0)  
-   OH-            1.063e-007  9.713e-008    -6.973    -7.013    -0.039     (0)  
-   H2O            5.556e+001  9.980e-001     1.745    -0.001     0.000     18.07
-C(-4)        0.000e+000
-   CH4            0.000e+000  0.000e+000  -124.441  -124.441     0.001     (0)  
-C(4)         5.840e-003
-   HCO3-          4.704e-003  4.303e-003    -2.328    -2.366    -0.039     (0)  
-   CO2            9.958e-004  9.975e-004    -3.002    -3.001     0.001     (0)  
-   CaHCO3+        9.932e-005  9.111e-005    -4.003    -4.040    -0.037     (0)  
-   HCO2[18O]-     9.384e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   HC[18O]O2-     9.384e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-     9.384e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   CaCO3          5.461e-006  5.470e-006    -5.263    -5.262     0.001     (0)  
-   CO[18O]        4.141e-006  4.148e-006    -5.383    -5.382     0.001     (0)  
-   CO3-2          2.801e-006  1.962e-006    -5.553    -5.707    -0.155     (0)  
-   CaHCO2[18O]+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaCO2[18O]     3.269e-008  3.274e-008    -7.486    -7.485     0.001     (0)  
-   HC[18O]O[18O]-  1.872e-008  1.713e-008    -7.728    -7.766    -0.039     (0)  
-   HCO[18O]2-     1.872e-008  1.713e-008    -7.728    -7.766    -0.039     (0)  
-   HC[18O]2O-     1.872e-008  1.713e-008    -7.728    -7.766    -0.039     (0)  
-   CO2[18O]-2     1.677e-008  1.175e-008    -7.776    -7.930    -0.155     (0)  
-Ca           2.451e-003
-   Ca+2           2.345e-003  1.659e-003    -2.630    -2.780    -0.150     (0)  
-   CaHCO3+        9.932e-005  9.111e-005    -4.003    -4.040    -0.037     (0)  
-   CaCO3          5.461e-006  5.470e-006    -5.263    -5.262     0.001     (0)  
-   CaH[13C]O3+    1.108e-006  1.016e-006    -5.956    -5.993    -0.037     (0)  
-   CaHCO2[18O]+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   Ca[13C]O3      6.080e-008  6.090e-008    -7.216    -7.215     0.001     (0)  
-   CaCO2[18O]     3.269e-008  3.274e-008    -7.486    -7.485     0.001     (0)  
-H(0)         4.926e-040
-   H2             2.463e-040  2.467e-040   -39.609   -39.608     0.001     (0)  
-O(0)         1.368e-013
-   O2             6.812e-014  6.823e-014   -13.167   -13.166     0.001     (0)  
-   O[18O]         2.718e-016  2.723e-016   -15.566   -15.565     0.001     (0)  
-[13C](-4)    0.000e+000
-   [13C]H4        0.000e+000  0.000e+000  -126.398  -126.397     0.001     (0)  
-[13C](4)     6.502e-005
-   H[13C]O3-      5.245e-005  4.798e-005    -4.280    -4.319    -0.039     (0)  
-   [13C]O2        1.101e-005  1.103e-005    -4.958    -4.958     0.001     (0)  
-   CaH[13C]O3+    1.108e-006  1.016e-006    -5.956    -5.993    -0.037     (0)  
-   H[13C]O2[18O]-  1.046e-007  9.573e-008    -6.980    -7.019    -0.039     (0)  
-   H[13C][18O]O2-  1.046e-007  9.573e-008    -6.980    -7.019    -0.039     (0)  
-   H[13C]O[18O]O-  1.046e-007  9.573e-008    -6.980    -7.019    -0.039     (0)  
-   Ca[13C]O3      6.080e-008  6.090e-008    -7.216    -7.215     0.001     (0)  
-   [13C]O[18O]    4.577e-008  4.585e-008    -7.339    -7.339     0.001     (0)  
-   [13C]O3-2      3.119e-008  2.185e-008    -7.506    -7.661    -0.155     (0)  
-   CaH[13C]O[18O]O+  2.210e-009  2.027e-009    -8.656    -8.693    -0.037     (0)  
-   CaH[13C][18O]O2+  2.210e-009  2.027e-009    -8.656    -8.693    -0.037     (0)  
-   CaH[13C]O2[18O]+  2.210e-009  2.027e-009    -8.656    -8.693    -0.037     (0)  
-   Ca[13C]O2[18O]  3.639e-010  3.645e-010    -9.439    -9.438     0.001     (0)  
-   H[13C][18O]O[18O]-  2.088e-010  1.910e-010    -9.680    -9.719    -0.039     (0)  
-   H[13C][18O]2O-  2.088e-010  1.910e-010    -9.680    -9.719    -0.039     (0)  
-   H[13C]O[18O]2-  2.088e-010  1.910e-010    -9.680    -9.719    -0.039     (0)  
-   [13C]O2[18O]-2  1.867e-010  1.308e-010    -9.729    -9.883    -0.155     (0)  
-[14C](-4)    0.000e+000
-   [14C]H4        0.000e+000  0.000e+000  -137.260  -137.259     0.001     (0)  
-[14C](4)     8.994e-016
-   H[14C]O3-      7.265e-016  6.647e-016   -15.139   -15.177    -0.039     (0)  
-   [14C]O2        1.512e-016  1.514e-016   -15.821   -15.820     0.001     (0)  
-   CaH[14C]O3+    1.534e-017  1.407e-017   -16.814   -16.852    -0.037     (0)  
-   H[14C][18O]O2-  1.450e-018  1.326e-018   -17.839   -17.877    -0.039     (0)  
-   H[14C]O[18O]O-  1.450e-018  1.326e-018   -17.839   -17.877    -0.039     (0)  
-   H[14C]O2[18O]-  1.450e-018  1.326e-018   -17.839   -17.877    -0.039     (0)  
-   Ca[14C]O3      8.411e-019  8.425e-019   -18.075   -18.074     0.001     (0)  
-   [14C]O[18O]    6.287e-019  6.297e-019   -18.202   -18.201     0.001     (0)  
-   [14C]O3-2      4.315e-019  3.023e-019   -18.365   -18.520    -0.155     (0)  
-   CaH[14C]O2[18O]+  3.061e-020  2.808e-020   -19.514   -19.552    -0.037     (0)  
-   CaH[14C][18O]O2+  3.061e-020  2.808e-020   -19.514   -19.552    -0.037     (0)  
-   CaH[14C]O[18O]O+  3.061e-020  2.808e-020   -19.514   -19.552    -0.037     (0)  
-   Ca[14C]O2[18O]  5.034e-021  5.043e-021   -20.298   -20.297     0.001     (0)  
-   H[14C][18O]O[18O]-  2.892e-021  2.646e-021   -20.539   -20.577    -0.039     (0)  
-   H[14C]O[18O]2-  2.892e-021  2.646e-021   -20.539   -20.577    -0.039     (0)  
-   H[14C][18O]2O-  2.892e-021  2.646e-021   -20.539   -20.577    -0.039     (0)  
-   [14C]O2[18O]-2  2.583e-021  1.809e-021   -20.588   -20.743    -0.155     (0)  
-[18O](-2)    1.109e-001
-   H2[18O]        1.108e-001  1.991e-003    -0.955    -2.701    -1.746     (0)  
-   HCO2[18O]-     9.384e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   HC[18O]O2-     9.384e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-     9.384e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   CO[18O]        4.141e-006  4.148e-006    -5.383    -5.382     0.001     (0)  
-   CaHCO2[18O]+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-[18O](0)     2.724e-016
-   O[18O]         2.718e-016  2.723e-016   -15.566   -15.565     0.001     (0)  
-   [18O]2         2.712e-019  2.716e-019   -18.567   -18.566     0.001     (0)  
-
-------------------------------Saturation indices-------------------------------
-
-	Phase               SI   log IAP   log K(298 K,   1 atm)
-
-	[13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
-	[13C]H4(g)     -123.54   -126.40   -2.86  [13C]H4
-	[13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
-	[13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
-	[14C][18O]2(g)  -19.72    -21.22   -1.50  [14C][18O]2
-	[14C]H4(g)     -134.40   -137.26   -2.86  [14C]H4
-	[14C]O2(g)      -14.35    -15.82   -1.47  [14C]O2
-	[14C]O[18O](g)  -16.73    -18.52   -1.79  [14C]O[18O]
-	[18O]2(g)       -16.28    -18.57   -2.29  [18O]2
-	C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
-	Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
-	Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
-	Ca[13C]O3(s)     -1.96      6.24    8.20  Ca[13C]O3
-	Ca[13C]O[18O]2(s)  -6.86      0.84    7.69  Ca[13C]O[18O]2
-	Ca[14C][18O]3(s) -20.88    -12.73    8.15  Ca[14C][18O]3
-	Ca[14C]O2[18O](s) -15.03     -7.33    7.70  Ca[14C]O2[18O]
-	Ca[14C]O3(s)    -12.82     -4.63    8.19  Ca[14C]O3
-	Ca[14C]O[18O]2(s) -17.72    -10.03    7.69  Ca[14C]O[18O]2
-	CaC[18O]3(s)     -8.07      0.09    8.16  CaC[18O]3
-	CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
-	CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
-	Calcite          -0.01     -8.49   -8.48  CaCO3
-	CH4(g)         -121.58   -124.44   -2.86  CH4
-	CO2(g)           -1.53     -3.00   -1.47  CO2
-	CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-	H2(g)           -36.46    -39.61   -3.15  H2
-	H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
-	H2O(g)           -1.51     -0.00    1.51  H2O
-	O2(g)           -10.27    -13.17   -2.89  O2
-	O[18O](g)       -12.97    -15.87   -2.89  O[18O]
-
-
-Reaction step 47.
-
-Using solution 1.	
-Using solid solution assemblage 1.	With [14C]
-Using reaction 1.	
-
-Reaction 1.	
-
-	 5.000e-004 moles of the following reaction have been added:
-
-	                 Relative
-	Reactant            moles
-
-	CaCO2[18O](s)        0.00608
-	CaCO[18O]2(s)        0.00001
-	CaC[18O]3(s)         0.00000
-	Ca[13C]O2[18O](s)      0.00007
-	Ca[13C]O3(s)         0.01101
-	Ca[13C]O[18O]2(s)      0.00000
-	Ca[13C][18O]3(s)      0.00000
-	Calcite              0.98283
-
-	                 Relative
-	Element             moles
-	C                    0.98893
-	Ca                   1.00000
-	O                    2.99384
-	[13C]                0.01108
-	[18O]                0.00618
-
-----------------------------------User print-----------------------------------
-
-Calcite added:            47  2.3500e-002  5.0000e-004 
-
---------------------------------Solid solutions--------------------------------
-
-
-Solid solution                Component        Moles  Delta moles   Mole fract
-
-Calcite                                    2.11e-002
-                                Calcite    2.07e-002    4.91e-004    9.83e-001
-                          CaCO2[18O](s)    1.27e-004    3.03e-006    6.05e-003
-                          CaCO[18O]2(s)    2.62e-007    6.21e-009    1.24e-005
-                           CaC[18O]3(s)    1.79e-010    4.25e-012    8.50e-009
-                           Ca[13C]O3(s)    2.31e-004    5.50e-006    1.10e-002
-                      Ca[13C]O2[18O](s)    1.42e-006    3.39e-008    6.76e-005
-                      Ca[13C]O[18O]2(s)    2.92e-009    6.96e-011    1.39e-007
-                       Ca[13C][18O]3(s)    2.00e-012    4.76e-014    9.50e-011
-                           Ca[14C]O3(s)    3.15e-015    1.66e-017    1.50e-013
-                      Ca[14C]O2[18O](s)    1.94e-017    1.02e-019    9.21e-016
-                      Ca[14C]O[18O]2(s)    3.98e-020    2.09e-022    1.89e-018
-                       Ca[14C][18O]3(s)    2.72e-023    1.43e-025    1.29e-021
-
---------------------------------Isotope Ratios---------------------------------
-
-            Isotope Ratio	       Ratio	    Input Units
-
-     R(18O)              	1.99519e-003	        -4.9897  permil    
-     R(13C)              	1.11345e-002	        -4.0855  permil    
-     R(14C)              	1.51151e-013	         12.854  pmc       
-     R(18O) H2O(l)       	1.99519e-003	        -4.9912  permil    
-     R(18O) OH-          	1.92123e-003	        -41.879  permil    
-     R(18O) H3O+         	2.04133e-003	         18.017  permil    
-     R(18O) O2(aq)       	1.99519e-003	        -4.9912  permil    
-     R(13C) CO2(aq)      	1.10548e-002	        -11.213  permil    
-     R(14C) CO2(aq)      	1.48993e-013	         12.671  pmc       
-     R(18O) CO2(aq)      	2.07916e-003	         36.883  permil    
-     R(18O) HCO3-        	1.99519e-003	        -4.9912  permil    
-     R(13C) HCO3-        	1.11510e-002	        -2.6105  permil    
-     R(14C) HCO3-        	1.51597e-013	         12.892  pmc       
-     R(18O) CO3-2        	1.99519e-003	        -4.9912  permil    
-     R(13C) CO3-2        	1.11350e-002	        -4.0419  permil    
-     R(14C) CO3-2        	1.51162e-013	         12.855  pmc       
-     R(18O) Calcite      	2.05263e-003	         23.655  permil    
-     R(13C) Calcite      	1.11731e-002	       -0.63507  permil    
-     R(14C) Calcite      	1.52198e-013	         12.943  pmc       
-
---------------------------------Isotope Alphas---------------------------------
-
-                                                              1000ln(Alpha)
-                                                         ----------------------
-     Isotope Ratio                   Solution alpha      Solution        25.0 C
-
-Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
-Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
-Alpha 18O O2(aq)/H2O(l)                           1  -2.2911e-009             0
-Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1  -4.5519e-012             0
-Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
-Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1  -1.6326e-009             0
-Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
-Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
-Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
-Alpha 13C Calcite/CO2(aq)                    1.0107        10.641        10.641
-Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	C                5.840e-003  5.823e-003
-	Ca               2.451e-003  2.444e-003
-	[13C]            6.503e-005  6.484e-005
-	[14C]            8.827e-016  8.801e-016
-	[18O]            1.109e-001  1.106e-001
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   6.989      Charge balance
-                                       pe  =  11.232      Adjusted to redox equilibrium
-                        Activity of water  =   0.998
-                           Ionic strength  =  7.138e-003
-                       Mass of water (kg)  =  9.971e-001
-                 Total alkalinity (eq/kg)  =  4.902e-003
-                       Total CO2 (mol/kg)  =  5.840e-003
-                      Temperature (deg C)  =  25.00
-                  Electrical balance (eq)  = -4.767e-015
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =   9
-                                  Total H  = 1.110126e+002
-                                  Total O  = 5.540996e+001
-
-----------------------------Distribution of species----------------------------
-
-                                               Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
-
-   H3O+           1.111e-007  1.027e-007    -6.954    -6.989    -0.034     (0)  
-   OH-            1.063e-007  9.713e-008    -6.973    -7.013    -0.039     (0)  
-   H2O            5.556e+001  9.980e-001     1.745    -0.001     0.000     18.07
-C(-4)        0.000e+000
-   CH4            0.000e+000  0.000e+000  -124.368  -124.367     0.001     (0)  
-C(4)         5.840e-003
-   HCO3-          4.704e-003  4.303e-003    -2.328    -2.366    -0.039     (0)  
-   CO2            9.958e-004  9.975e-004    -3.002    -3.001     0.001     (0)  
-   CaHCO3+        9.932e-005  9.111e-005    -4.003    -4.040    -0.037     (0)  
-   HC[18O]O2-     9.384e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-     9.384e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   HCO2[18O]-     9.384e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   CaCO3          5.461e-006  5.470e-006    -5.263    -5.262     0.001     (0)  
-   CO[18O]        4.141e-006  4.148e-006    -5.383    -5.382     0.001     (0)  
-   CO3-2          2.801e-006  1.962e-006    -5.553    -5.707    -0.155     (0)  
-   CaHCO2[18O]+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaCO2[18O]     3.269e-008  3.274e-008    -7.486    -7.485     0.001     (0)  
-   HC[18O]O[18O]-  1.872e-008  1.713e-008    -7.728    -7.766    -0.039     (0)  
-   HCO[18O]2-     1.872e-008  1.713e-008    -7.728    -7.766    -0.039     (0)  
-   HC[18O]2O-     1.872e-008  1.713e-008    -7.728    -7.766    -0.039     (0)  
-   CO2[18O]-2     1.677e-008  1.175e-008    -7.776    -7.930    -0.155     (0)  
-Ca           2.451e-003
-   Ca+2           2.345e-003  1.659e-003    -2.630    -2.780    -0.150     (0)  
-   CaHCO3+        9.932e-005  9.111e-005    -4.003    -4.040    -0.037     (0)  
-   CaCO3          5.461e-006  5.470e-006    -5.263    -5.262     0.001     (0)  
-   CaH[13C]O3+    1.108e-006  1.016e-006    -5.956    -5.993    -0.037     (0)  
-   CaHCO2[18O]+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   Ca[13C]O3      6.080e-008  6.090e-008    -7.216    -7.215     0.001     (0)  
-   CaCO2[18O]     3.269e-008  3.274e-008    -7.486    -7.485     0.001     (0)  
-H(0)         5.139e-040
-   H2             2.569e-040  2.574e-040   -39.590   -39.589     0.001     (0)  
-O(0)         1.257e-013
-   O2             6.258e-014  6.268e-014   -13.204   -13.203     0.001     (0)  
-   O[18O]         2.497e-016  2.501e-016   -15.603   -15.602     0.001     (0)  
-[13C](-4)    0.000e+000
-   [13C]H4        0.000e+000  0.000e+000  -126.324  -126.323     0.001     (0)  
-[13C](4)     6.503e-005
-   H[13C]O3-      5.245e-005  4.798e-005    -4.280    -4.319    -0.039     (0)  
-   [13C]O2        1.101e-005  1.103e-005    -4.958    -4.958     0.001     (0)  
-   CaH[13C]O3+    1.108e-006  1.016e-006    -5.956    -5.993    -0.037     (0)  
-   H[13C][18O]O2-  1.046e-007  9.574e-008    -6.980    -7.019    -0.039     (0)  
-   H[13C]O[18O]O-  1.046e-007  9.574e-008    -6.980    -7.019    -0.039     (0)  
-   H[13C]O2[18O]-  1.046e-007  9.574e-008    -6.980    -7.019    -0.039     (0)  
-   Ca[13C]O3      6.080e-008  6.090e-008    -7.216    -7.215     0.001     (0)  
-   [13C]O[18O]    4.578e-008  4.585e-008    -7.339    -7.339     0.001     (0)  
-   [13C]O3-2      3.119e-008  2.185e-008    -7.506    -7.661    -0.155     (0)  
-   CaH[13C][18O]O2+  2.210e-009  2.027e-009    -8.656    -8.693    -0.037     (0)  
-   CaH[13C]O2[18O]+  2.210e-009  2.027e-009    -8.656    -8.693    -0.037     (0)  
-   CaH[13C]O[18O]O+  2.210e-009  2.027e-009    -8.656    -8.693    -0.037     (0)  
-   Ca[13C]O2[18O]  3.639e-010  3.645e-010    -9.439    -9.438     0.001     (0)  
-   H[13C][18O]O[18O]-  2.088e-010  1.910e-010    -9.680    -9.719    -0.039     (0)  
-   H[13C][18O]2O-  2.088e-010  1.910e-010    -9.680    -9.719    -0.039     (0)  
-   H[13C]O[18O]2-  2.088e-010  1.910e-010    -9.680    -9.719    -0.039     (0)  
-   [13C]O2[18O]-2  1.867e-010  1.308e-010    -9.729    -9.883    -0.155     (0)  
-[14C](-4)    0.000e+000
-   [14C]H4        0.000e+000  0.000e+000  -137.194  -137.194     0.001     (0)  
-[14C](4)     8.827e-016
-   H[14C]O3-      7.130e-016  6.523e-016   -15.147   -15.186    -0.039     (0)  
-   [14C]O2        1.484e-016  1.486e-016   -15.829   -15.828     0.001     (0)  
-   CaH[14C]O3+    1.506e-017  1.381e-017   -16.822   -16.860    -0.037     (0)  
-   H[14C][18O]O2-  1.423e-018  1.302e-018   -17.847   -17.886    -0.039     (0)  
-   H[14C]O[18O]O-  1.423e-018  1.302e-018   -17.847   -17.886    -0.039     (0)  
-   H[14C]O2[18O]-  1.423e-018  1.302e-018   -17.847   -17.886    -0.039     (0)  
-   Ca[14C]O3      8.254e-019  8.268e-019   -18.083   -18.083     0.001     (0)  
-   [14C]O[18O]    6.170e-019  6.180e-019   -18.210   -18.209     0.001     (0)  
-   [14C]O3-2      4.234e-019  2.966e-019   -18.373   -18.528    -0.155     (0)  
-   CaH[14C]O2[18O]+  3.004e-020  2.756e-020   -19.522   -19.560    -0.037     (0)  
-   CaH[14C][18O]O2+  3.004e-020  2.756e-020   -19.522   -19.560    -0.037     (0)  
-   CaH[14C]O[18O]O+  3.004e-020  2.756e-020   -19.522   -19.560    -0.037     (0)  
-   Ca[14C]O2[18O]  4.941e-021  4.949e-021   -20.306   -20.305     0.001     (0)  
-   H[14C]O[18O]2-  2.838e-021  2.597e-021   -20.547   -20.586    -0.039     (0)  
-   H[14C][18O]2O-  2.838e-021  2.597e-021   -20.547   -20.586    -0.039     (0)  
-   H[14C][18O]O[18O]-  2.838e-021  2.597e-021   -20.547   -20.586    -0.039     (0)  
-   [14C]O2[18O]-2  2.535e-021  1.776e-021   -20.596   -20.751    -0.155     (0)  
-[18O](-2)    1.109e-001
-   H2[18O]        1.108e-001  1.991e-003    -0.955    -2.701    -1.746     (0)  
-   HCO2[18O]-     9.384e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   HC[18O]O2-     9.384e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-     9.384e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   CO[18O]        4.141e-006  4.148e-006    -5.383    -5.382     0.001     (0)  
-   CaHCO2[18O]+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-[18O](0)     2.502e-016
-   O[18O]         2.497e-016  2.501e-016   -15.603   -15.602     0.001     (0)  
-   [18O]2         2.491e-019  2.495e-019   -18.604   -18.603     0.001     (0)  
-
-------------------------------Saturation indices-------------------------------
-
-	Phase               SI   log IAP   log K(298 K,   1 atm)
-
-	[13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
-	[13C]H4(g)     -123.46   -126.32   -2.86  [13C]H4
-	[13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
-	[13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
-	[14C][18O]2(g)  -19.72    -21.23   -1.50  [14C][18O]2
-	[14C]H4(g)     -134.33   -137.19   -2.86  [14C]H4
-	[14C]O2(g)      -14.36    -15.83   -1.47  [14C]O2
-	[14C]O[18O](g)  -16.74    -18.53   -1.79  [14C]O[18O]
-	[18O]2(g)       -16.31    -18.60   -2.29  [18O]2
-	C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
-	Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
-	Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
-	Ca[13C]O3(s)     -1.96      6.24    8.20  Ca[13C]O3
-	Ca[13C]O[18O]2(s)  -6.86      0.84    7.69  Ca[13C]O[18O]2
-	Ca[14C][18O]3(s) -20.89    -12.73    8.15  Ca[14C][18O]3
-	Ca[14C]O2[18O](s) -15.04     -7.33    7.70  Ca[14C]O2[18O]
-	Ca[14C]O3(s)    -12.83     -4.63    8.19  Ca[14C]O3
-	Ca[14C]O[18O]2(s) -17.72    -10.03    7.69  Ca[14C]O[18O]2
-	CaC[18O]3(s)     -8.07      0.09    8.16  CaC[18O]3
-	CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
-	CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
-	Calcite          -0.01     -8.49   -8.48  CaCO3
-	CH4(g)         -121.51   -124.37   -2.86  CH4
-	CO2(g)           -1.53     -3.00   -1.47  CO2
-	CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-	H2(g)           -36.44    -39.59   -3.15  H2
-	H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
-	H2O(g)           -1.51     -0.00    1.51  H2O
-	O2(g)           -10.31    -13.20   -2.89  O2
-	O[18O](g)       -13.01    -15.90   -2.89  O[18O]
-
-
-Reaction step 48.
-
-Using solution 1.	
-Using solid solution assemblage 1.	With [14C]
-Using reaction 1.	
-
-Reaction 1.	
-
-	 5.000e-004 moles of the following reaction have been added:
-
-	                 Relative
-	Reactant            moles
-
-	CaCO2[18O](s)        0.00608
-	CaCO[18O]2(s)        0.00001
-	CaC[18O]3(s)         0.00000
-	Ca[13C]O2[18O](s)      0.00007
-	Ca[13C]O3(s)         0.01101
-	Ca[13C]O[18O]2(s)      0.00000
-	Ca[13C][18O]3(s)      0.00000
-	Calcite              0.98283
-
-	                 Relative
-	Element             moles
-	C                    0.98893
-	Ca                   1.00000
-	O                    2.99384
-	[13C]                0.01108
-	[18O]                0.00618
-
-----------------------------------User print-----------------------------------
-
-Calcite added:            48  2.4000e-002  5.0000e-004 
-
---------------------------------Solid solutions--------------------------------
-
-
-Solid solution                Component        Moles  Delta moles   Mole fract
-
-Calcite                                    2.16e-002
-                                Calcite    2.12e-002    4.91e-004    9.83e-001
-                          CaCO2[18O](s)    1.30e-004    3.03e-006    6.05e-003
-                          CaCO[18O]2(s)    2.68e-007    6.21e-009    1.24e-005
-                           CaC[18O]3(s)    1.83e-010    4.25e-012    8.50e-009
-                           Ca[13C]O3(s)    2.37e-004    5.50e-006    1.10e-002
-                      Ca[13C]O2[18O](s)    1.46e-006    3.39e-008    6.76e-005
-                      Ca[13C]O[18O]2(s)    2.99e-009    6.96e-011    1.39e-007
-                       Ca[13C][18O]3(s)    2.05e-012    4.76e-014    9.50e-011
-                           Ca[14C]O3(s)    3.17e-015    1.60e-017    1.47e-013
-                      Ca[14C]O2[18O](s)    1.95e-017    9.83e-020    9.04e-016
-                      Ca[14C]O[18O]2(s)    4.00e-020    2.02e-022    1.86e-018
-                       Ca[14C][18O]3(s)    2.74e-023    1.38e-025    1.27e-021
-
---------------------------------Isotope Ratios---------------------------------
-
-            Isotope Ratio	       Ratio	    Input Units
-
-     R(18O)              	1.99519e-003	        -4.9896  permil    
-     R(13C)              	1.11351e-002	        -4.0364  permil    
-     R(14C)              	1.48393e-013	          12.62  pmc       
-     R(18O) H2O(l)       	1.99519e-003	        -4.9911  permil    
-     R(18O) OH-          	1.92123e-003	        -41.878  permil    
-     R(18O) H3O+         	2.04133e-003	         18.017  permil    
-     R(18O) O2(aq)       	1.99519e-003	        -4.9911  permil    
-     R(13C) CO2(aq)      	1.10554e-002	        -11.164  permil    
-     R(14C) CO2(aq)      	1.46275e-013	          12.44  pmc       
-     R(18O) CO2(aq)      	2.07916e-003	         36.883  permil    
-     R(18O) HCO3-        	1.99519e-003	        -4.9911  permil    
-     R(13C) HCO3-        	1.11516e-002	        -2.5613  permil    
-     R(14C) HCO3-        	1.48831e-013	         12.657  pmc       
-     R(18O) CO3-2        	1.99519e-003	        -4.9911  permil    
-     R(13C) CO3-2        	1.11356e-002	        -3.9927  permil    
-     R(14C) CO3-2        	1.48404e-013	         12.621  pmc       
-     R(18O) Calcite      	2.05263e-003	         23.655  permil    
-     R(13C) Calcite      	1.11737e-002	       -0.58571  permil    
-     R(14C) Calcite      	1.49421e-013	         12.707  pmc       
-
---------------------------------Isotope Alphas---------------------------------
-
-                                                              1000ln(Alpha)
-                                                         ----------------------
-     Isotope Ratio                   Solution alpha      Solution        25.0 C
-
-Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
-Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
-Alpha 18O O2(aq)/H2O(l)                           1  -2.2458e-009             0
-Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1  -4.3299e-012             0
-Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
-Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1  -1.7222e-009             0
-Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
-Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
-Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
-Alpha 13C Calcite/CO2(aq)                    1.0107        10.641        10.641
-Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	C                5.840e-003  5.823e-003
-	Ca               2.451e-003  2.444e-003
-	[13C]            6.503e-005  6.484e-005
-	[14C]            8.666e-016  8.641e-016
-	[18O]            1.109e-001  1.106e-001
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   6.989      Charge balance
-                                       pe  =  11.225      Adjusted to redox equilibrium
-                        Activity of water  =   0.998
-                           Ionic strength  =  7.138e-003
-                       Mass of water (kg)  =  9.971e-001
-                 Total alkalinity (eq/kg)  =  4.902e-003
-                       Total CO2 (mol/kg)  =  5.840e-003
-                      Temperature (deg C)  =  25.00
-                  Electrical balance (eq)  = -4.753e-015
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =   9
-                                  Total H  = 1.110126e+002
-                                  Total O  = 5.540996e+001
-
-----------------------------Distribution of species----------------------------
-
-                                               Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
-
-   H3O+           1.111e-007  1.027e-007    -6.954    -6.989    -0.034     (0)  
-   OH-            1.063e-007  9.713e-008    -6.973    -7.013    -0.039     (0)  
-   H2O            5.556e+001  9.980e-001     1.745    -0.001     0.000     18.07
-C(-4)        0.000e+000
-   CH4            0.000e+000  0.000e+000  -124.310  -124.310     0.001     (0)  
-C(4)         5.840e-003
-   HCO3-          4.704e-003  4.303e-003    -2.328    -2.366    -0.039     (0)  
-   CO2            9.958e-004  9.975e-004    -3.002    -3.001     0.001     (0)  
-   CaHCO3+        9.932e-005  9.111e-005    -4.003    -4.040    -0.037     (0)  
-   HCO[18O]O-     9.384e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   HCO2[18O]-     9.384e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   HC[18O]O2-     9.384e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   CaCO3          5.461e-006  5.470e-006    -5.263    -5.262     0.001     (0)  
-   CO[18O]        4.141e-006  4.148e-006    -5.383    -5.382     0.001     (0)  
-   CO3-2          2.801e-006  1.962e-006    -5.553    -5.707    -0.155     (0)  
-   CaHCO2[18O]+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaCO2[18O]     3.268e-008  3.274e-008    -7.486    -7.485     0.001     (0)  
-   HC[18O]O[18O]-  1.872e-008  1.713e-008    -7.728    -7.766    -0.039     (0)  
-   HCO[18O]2-     1.872e-008  1.713e-008    -7.728    -7.766    -0.039     (0)  
-   HC[18O]2O-     1.872e-008  1.713e-008    -7.728    -7.766    -0.039     (0)  
-   CO2[18O]-2     1.677e-008  1.175e-008    -7.776    -7.930    -0.155     (0)  
-Ca           2.451e-003
-   Ca+2           2.345e-003  1.659e-003    -2.630    -2.780    -0.150     (0)  
-   CaHCO3+        9.932e-005  9.111e-005    -4.003    -4.040    -0.037     (0)  
-   CaCO3          5.461e-006  5.470e-006    -5.263    -5.262     0.001     (0)  
-   CaH[13C]O3+    1.108e-006  1.016e-006    -5.956    -5.993    -0.037     (0)  
-   CaHCO2[18O]+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   Ca[13C]O3      6.081e-008  6.091e-008    -7.216    -7.215     0.001     (0)  
-   CaCO2[18O]     3.268e-008  3.274e-008    -7.486    -7.485     0.001     (0)  
-H(0)         5.311e-040
-   H2             2.655e-040  2.660e-040   -39.576   -39.575     0.001     (0)  
-O(0)         1.177e-013
-   O2             5.860e-014  5.869e-014   -13.232   -13.231     0.001     (0)  
-   O[18O]         2.338e-016  2.342e-016   -15.631   -15.630     0.001     (0)  
-[13C](-4)    0.000e+000
-   [13C]H4        0.000e+000  0.000e+000  -126.267  -126.266     0.001     (0)  
-[13C](4)     6.503e-005
-   H[13C]O3-      5.245e-005  4.799e-005    -4.280    -4.319    -0.039     (0)  
-   [13C]O2        1.101e-005  1.103e-005    -4.958    -4.958     0.001     (0)  
-   CaH[13C]O3+    1.108e-006  1.016e-006    -5.956    -5.993    -0.037     (0)  
-   H[13C]O[18O]O-  1.047e-007  9.574e-008    -6.980    -7.019    -0.039     (0)  
-   H[13C]O2[18O]-  1.047e-007  9.574e-008    -6.980    -7.019    -0.039     (0)  
-   H[13C][18O]O2-  1.047e-007  9.574e-008    -6.980    -7.019    -0.039     (0)  
-   Ca[13C]O3      6.081e-008  6.091e-008    -7.216    -7.215     0.001     (0)  
-   [13C]O[18O]    4.578e-008  4.585e-008    -7.339    -7.339     0.001     (0)  
-   [13C]O3-2      3.119e-008  2.185e-008    -7.506    -7.661    -0.155     (0)  
-   CaH[13C]O2[18O]+  2.210e-009  2.027e-009    -8.656    -8.693    -0.037     (0)  
-   CaH[13C]O[18O]O+  2.210e-009  2.027e-009    -8.656    -8.693    -0.037     (0)  
-   CaH[13C][18O]O2+  2.210e-009  2.027e-009    -8.656    -8.693    -0.037     (0)  
-   Ca[13C]O2[18O]  3.640e-010  3.646e-010    -9.439    -9.438     0.001     (0)  
-   H[13C][18O]O[18O]-  2.088e-010  1.910e-010    -9.680    -9.719    -0.039     (0)  
-   H[13C][18O]2O-  2.088e-010  1.910e-010    -9.680    -9.719    -0.039     (0)  
-   H[13C]O[18O]2-  2.088e-010  1.910e-010    -9.680    -9.719    -0.039     (0)  
-   [13C]O2[18O]-2  1.867e-010  1.308e-010    -9.729    -9.883    -0.155     (0)  
-[14C](-4)    0.000e+000
-   [14C]H4        0.000e+000  0.000e+000  -137.145  -137.145     0.001     (0)  
-[14C](4)     8.666e-016
-   H[14C]O3-      7.000e-016  6.404e-016   -15.155   -15.194    -0.039     (0)  
-   [14C]O2        1.457e-016  1.459e-016   -15.837   -15.836     0.001     (0)  
-   CaH[14C]O3+    1.478e-017  1.356e-017   -16.830   -16.868    -0.037     (0)  
-   H[14C][18O]O2-  1.397e-018  1.278e-018   -17.855   -17.894    -0.039     (0)  
-   H[14C]O[18O]O-  1.397e-018  1.278e-018   -17.855   -17.894    -0.039     (0)  
-   H[14C]O2[18O]-  1.397e-018  1.278e-018   -17.855   -17.894    -0.039     (0)  
-   Ca[14C]O3      8.104e-019  8.117e-019   -18.091   -18.091     0.001     (0)  
-   [14C]O[18O]    6.057e-019  6.067e-019   -18.218   -18.217     0.001     (0)  
-   [14C]O3-2      4.157e-019  2.912e-019   -18.381   -18.536    -0.155     (0)  
-   CaH[14C]O2[18O]+  2.949e-020  2.706e-020   -19.530   -19.568    -0.037     (0)  
-   CaH[14C][18O]O2+  2.949e-020  2.706e-020   -19.530   -19.568    -0.037     (0)  
-   CaH[14C]O[18O]O+  2.949e-020  2.706e-020   -19.530   -19.568    -0.037     (0)  
-   Ca[14C]O2[18O]  4.851e-021  4.859e-021   -20.314   -20.313     0.001     (0)  
-   H[14C][18O]2O-  2.787e-021  2.549e-021   -20.555   -20.594    -0.039     (0)  
-   H[14C][18O]O[18O]-  2.787e-021  2.549e-021   -20.555   -20.594    -0.039     (0)  
-   H[14C]O[18O]2-  2.787e-021  2.549e-021   -20.555   -20.594    -0.039     (0)  
-   [14C]O2[18O]-2  2.488e-021  1.743e-021   -20.604   -20.759    -0.155     (0)  
-[18O](-2)    1.109e-001
-   H2[18O]        1.108e-001  1.991e-003    -0.955    -2.701    -1.746     (0)  
-   HCO2[18O]-     9.384e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   HC[18O]O2-     9.384e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-     9.384e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   CO[18O]        4.141e-006  4.148e-006    -5.383    -5.382     0.001     (0)  
-   CaHCO2[18O]+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-[18O](0)     2.343e-016
-   O[18O]         2.338e-016  2.342e-016   -15.631   -15.630     0.001     (0)  
-   [18O]2         2.333e-019  2.336e-019   -18.632   -18.631     0.001     (0)  
-
-------------------------------Saturation indices-------------------------------
-
-	Phase               SI   log IAP   log K(298 K,   1 atm)
-
-	[13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
-	[13C]H4(g)     -123.41   -126.27   -2.86  [13C]H4
-	[13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
-	[13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
-	[14C][18O]2(g)  -19.73    -21.24   -1.50  [14C][18O]2
-	[14C]H4(g)     -134.28   -137.14   -2.86  [14C]H4
-	[14C]O2(g)      -14.37    -15.84   -1.47  [14C]O2
-	[14C]O[18O](g)  -16.75    -18.54   -1.79  [14C]O[18O]
-	[18O]2(g)       -16.34    -18.63   -2.29  [18O]2
-	C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
-	Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
-	Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
-	Ca[13C]O3(s)     -1.96      6.24    8.20  Ca[13C]O3
-	Ca[13C]O[18O]2(s)  -6.86      0.84    7.69  Ca[13C]O[18O]2
-	Ca[14C][18O]3(s) -20.90    -12.74    8.15  Ca[14C][18O]3
-	Ca[14C]O2[18O](s) -15.04     -7.34    7.70  Ca[14C]O2[18O]
-	Ca[14C]O3(s)    -12.83     -4.64    8.19  Ca[14C]O3
-	Ca[14C]O[18O]2(s) -17.73    -10.04    7.69  Ca[14C]O[18O]2
-	CaC[18O]3(s)     -8.07      0.09    8.16  CaC[18O]3
-	CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
-	CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
-	Calcite          -0.01     -8.49   -8.48  CaCO3
-	CH4(g)         -121.45   -124.31   -2.86  CH4
-	CO2(g)           -1.53     -3.00   -1.47  CO2
-	CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-	H2(g)           -36.43    -39.58   -3.15  H2
-	H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
-	H2O(g)           -1.51     -0.00    1.51  H2O
-	O2(g)           -10.34    -13.23   -2.89  O2
-	O[18O](g)       -13.04    -15.93   -2.89  O[18O]
-
-
-Reaction step 49.
-
-Using solution 1.	
-Using solid solution assemblage 1.	With [14C]
-Using reaction 1.	
-
-Reaction 1.	
-
-	 5.000e-004 moles of the following reaction have been added:
-
-	                 Relative
-	Reactant            moles
-
-	CaCO2[18O](s)        0.00608
-	CaCO[18O]2(s)        0.00001
-	CaC[18O]3(s)         0.00000
-	Ca[13C]O2[18O](s)      0.00007
-	Ca[13C]O3(s)         0.01101
-	Ca[13C]O[18O]2(s)      0.00000
-	Ca[13C][18O]3(s)      0.00000
-	Calcite              0.98283
-
-	                 Relative
-	Element             moles
-	C                    0.98893
-	Ca                   1.00000
-	O                    2.99384
-	[13C]                0.01108
-	[18O]                0.00618
-
-----------------------------------User print-----------------------------------
-
-Calcite added:            49  2.4500e-002  5.0000e-004 
-
---------------------------------Solid solutions--------------------------------
-
-
-Solid solution                Component        Moles  Delta moles   Mole fract
-
-Calcite                                    2.21e-002
-                                Calcite    2.17e-002    4.91e-004    9.83e-001
-                          CaCO2[18O](s)    1.33e-004    3.03e-006    6.05e-003
-                          CaCO[18O]2(s)    2.74e-007    6.21e-009    1.24e-005
-                           CaC[18O]3(s)    1.87e-010    4.25e-012    8.50e-009
-                           Ca[13C]O3(s)    2.42e-004    5.50e-006    1.10e-002
-                      Ca[13C]O2[18O](s)    1.49e-006    3.39e-008    6.76e-005
-                      Ca[13C]O[18O]2(s)    3.06e-009    6.96e-011    1.39e-007
-                       Ca[13C][18O]3(s)    2.09e-012    4.76e-014    9.50e-011
-                           Ca[14C]O3(s)    3.18e-015    1.54e-017    1.44e-013
-                      Ca[14C]O2[18O](s)    1.96e-017    9.48e-020    8.88e-016
-                      Ca[14C]O[18O]2(s)    4.02e-020    1.95e-022    1.82e-018
-                       Ca[14C][18O]3(s)    2.75e-023    1.33e-025    1.25e-021
-
---------------------------------Isotope Ratios---------------------------------
-
-            Isotope Ratio	       Ratio	    Input Units
-
-     R(18O)              	1.99520e-003	        -4.9894  permil    
-     R(13C)              	1.11356e-002	        -3.9889  permil    
-     R(14C)              	1.45734e-013	         12.394  pmc       
-     R(18O) H2O(l)       	1.99519e-003	        -4.9909  permil    
-     R(18O) OH-          	1.92123e-003	        -41.878  permil    
-     R(18O) H3O+         	2.04133e-003	         18.017  permil    
-     R(18O) O2(aq)       	1.99519e-003	        -4.9909  permil    
-     R(13C) CO2(aq)      	1.10559e-002	        -11.117  permil    
-     R(14C) CO2(aq)      	1.43654e-013	         12.217  pmc       
-     R(18O) CO2(aq)      	2.07916e-003	         36.883  permil    
-     R(18O) HCO3-        	1.99519e-003	        -4.9909  permil    
-     R(13C) HCO3-        	1.11521e-002	        -2.5138  permil    
-     R(14C) HCO3-        	1.46164e-013	          12.43  pmc       
-     R(18O) CO3-2        	1.99519e-003	        -4.9909  permil    
-     R(13C) CO3-2        	1.11361e-002	        -3.9453  permil    
-     R(14C) CO3-2        	1.45745e-013	         12.394  pmc       
-     R(18O) Calcite      	2.05263e-003	         23.655  permil    
-     R(13C) Calcite      	1.11742e-002	       -0.53813  permil    
-     R(14C) Calcite      	1.46744e-013	         12.479  pmc       
-
---------------------------------Isotope Alphas---------------------------------
-
-                                                              1000ln(Alpha)
-                                                         ----------------------
-     Isotope Ratio                   Solution alpha      Solution        25.0 C
-
-Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
-Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
-Alpha 18O O2(aq)/H2O(l)                           1  -2.2453e-009             0
-Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1  -3.2196e-012             0
-Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
-Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1  -1.7544e-009             0
-Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
-Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
-Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
-Alpha 13C Calcite/CO2(aq)                    1.0107        10.641        10.641
-Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	C                5.840e-003  5.823e-003
-	Ca               2.451e-003  2.444e-003
-	[13C]            6.503e-005  6.484e-005
-	[14C]            8.511e-016  8.486e-016
-	[18O]            1.109e-001  1.106e-001
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   6.989      Charge balance
-                                       pe  =  11.236      Adjusted to redox equilibrium
-                        Activity of water  =   0.998
-                           Ionic strength  =  7.138e-003
-                       Mass of water (kg)  =  9.971e-001
-                 Total alkalinity (eq/kg)  =  4.902e-003
-                       Total CO2 (mol/kg)  =  5.840e-003
-                      Temperature (deg C)  =  25.00
-                  Electrical balance (eq)  = -4.755e-015
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =   9
-                                  Total H  = 1.110126e+002
-                                  Total O  = 5.540996e+001
-
-----------------------------Distribution of species----------------------------
-
-                                               Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
-
-   H3O+           1.111e-007  1.027e-007    -6.954    -6.989    -0.034     (0)  
-   OH-            1.063e-007  9.713e-008    -6.973    -7.013    -0.039     (0)  
-   H2O            5.556e+001  9.980e-001     1.745    -0.001     0.000     18.07
-C(-4)        0.000e+000
-   CH4            0.000e+000  0.000e+000  -124.402  -124.401     0.001     (0)  
-C(4)         5.840e-003
-   HCO3-          4.704e-003  4.303e-003    -2.328    -2.366    -0.039     (0)  
-   CO2            9.958e-004  9.975e-004    -3.002    -3.001     0.001     (0)  
-   CaHCO3+        9.932e-005  9.111e-005    -4.003    -4.040    -0.037     (0)  
-   HCO2[18O]-     9.384e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   HC[18O]O2-     9.384e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-     9.384e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   CaCO3          5.461e-006  5.470e-006    -5.263    -5.262     0.001     (0)  
-   CO[18O]        4.141e-006  4.148e-006    -5.383    -5.382     0.001     (0)  
-   CO3-2          2.801e-006  1.962e-006    -5.553    -5.707    -0.155     (0)  
-   CaHCO2[18O]+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaCO2[18O]     3.268e-008  3.274e-008    -7.486    -7.485     0.001     (0)  
-   HC[18O]O[18O]-  1.872e-008  1.713e-008    -7.728    -7.766    -0.039     (0)  
-   HCO[18O]2-     1.872e-008  1.713e-008    -7.728    -7.766    -0.039     (0)  
-   HC[18O]2O-     1.872e-008  1.713e-008    -7.728    -7.766    -0.039     (0)  
-   CO2[18O]-2     1.677e-008  1.175e-008    -7.776    -7.930    -0.155     (0)  
-Ca           2.451e-003
-   Ca+2           2.345e-003  1.659e-003    -2.630    -2.780    -0.150     (0)  
-   CaHCO3+        9.932e-005  9.111e-005    -4.003    -4.040    -0.037     (0)  
-   CaCO3          5.461e-006  5.470e-006    -5.263    -5.262     0.001     (0)  
-   CaH[13C]O3+    1.108e-006  1.016e-006    -5.956    -5.993    -0.037     (0)  
-   CaHCO2[18O]+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   Ca[13C]O3      6.081e-008  6.091e-008    -7.216    -7.215     0.001     (0)  
-   CaCO2[18O]     3.268e-008  3.274e-008    -7.486    -7.485     0.001     (0)  
-H(0)         5.038e-040
-   H2             2.519e-040  2.523e-040   -39.599   -39.598     0.001     (0)  
-O(0)         1.307e-013
-   O2             6.510e-014  6.521e-014   -13.186   -13.186     0.001     (0)  
-   O[18O]         2.598e-016  2.602e-016   -15.585   -15.585     0.001     (0)  
-[13C](-4)    0.000e+000
-   [13C]H4        0.000e+000  0.000e+000  -126.358  -126.358     0.001     (0)  
-[13C](4)     6.503e-005
-   H[13C]O3-      5.245e-005  4.799e-005    -4.280    -4.319    -0.039     (0)  
-   [13C]O2        1.101e-005  1.103e-005    -4.958    -4.958     0.001     (0)  
-   CaH[13C]O3+    1.108e-006  1.016e-006    -5.956    -5.993    -0.037     (0)  
-   H[13C]O2[18O]-  1.047e-007  9.575e-008    -6.980    -7.019    -0.039     (0)  
-   H[13C][18O]O2-  1.047e-007  9.575e-008    -6.980    -7.019    -0.039     (0)  
-   H[13C]O[18O]O-  1.047e-007  9.575e-008    -6.980    -7.019    -0.039     (0)  
-   Ca[13C]O3      6.081e-008  6.091e-008    -7.216    -7.215     0.001     (0)  
-   [13C]O[18O]    4.578e-008  4.586e-008    -7.339    -7.339     0.001     (0)  
-   [13C]O3-2      3.119e-008  2.185e-008    -7.506    -7.660    -0.155     (0)  
-   CaH[13C]O[18O]O+  2.210e-009  2.027e-009    -8.656    -8.693    -0.037     (0)  
-   CaH[13C][18O]O2+  2.210e-009  2.027e-009    -8.656    -8.693    -0.037     (0)  
-   CaH[13C]O2[18O]+  2.210e-009  2.027e-009    -8.656    -8.693    -0.037     (0)  
-   Ca[13C]O2[18O]  3.640e-010  3.646e-010    -9.439    -9.438     0.001     (0)  
-   H[13C][18O]O[18O]-  2.088e-010  1.910e-010    -9.680    -9.719    -0.039     (0)  
-   H[13C][18O]2O-  2.088e-010  1.910e-010    -9.680    -9.719    -0.039     (0)  
-   H[13C]O[18O]2-  2.088e-010  1.910e-010    -9.680    -9.719    -0.039     (0)  
-   [13C]O2[18O]-2  1.867e-010  1.308e-010    -9.729    -9.883    -0.155     (0)  
-[14C](-4)    0.000e+000
-   [14C]H4        0.000e+000  0.000e+000  -137.245  -137.244     0.001     (0)  
-[14C](4)     8.511e-016
-   H[14C]O3-      6.875e-016  6.290e-016   -15.163   -15.201    -0.039     (0)  
-   [14C]O2        1.431e-016  1.433e-016   -15.845   -15.844     0.001     (0)  
-   CaH[14C]O3+    1.452e-017  1.332e-017   -16.838   -16.876    -0.037     (0)  
-   H[14C][18O]O2-  1.372e-018  1.255e-018   -17.863   -17.901    -0.039     (0)  
-   H[14C]O[18O]O-  1.372e-018  1.255e-018   -17.863   -17.901    -0.039     (0)  
-   H[14C]O2[18O]-  1.372e-018  1.255e-018   -17.863   -17.901    -0.039     (0)  
-   Ca[14C]O3      7.959e-019  7.972e-019   -18.099   -18.098     0.001     (0)  
-   [14C]O[18O]    5.949e-019  5.958e-019   -18.226   -18.225     0.001     (0)  
-   [14C]O3-2      4.083e-019  2.860e-019   -18.389   -18.544    -0.155     (0)  
-   CaH[14C]O2[18O]+  2.897e-020  2.657e-020   -19.538   -19.576    -0.037     (0)  
-   CaH[14C][18O]O2+  2.897e-020  2.657e-020   -19.538   -19.576    -0.037     (0)  
-   CaH[14C]O[18O]O+  2.897e-020  2.657e-020   -19.538   -19.576    -0.037     (0)  
-   Ca[14C]O2[18O]  4.764e-021  4.772e-021   -20.322   -20.321     0.001     (0)  
-   H[14C][18O]O[18O]-  2.737e-021  2.504e-021   -20.563   -20.601    -0.039     (0)  
-   H[14C]O[18O]2-  2.737e-021  2.504e-021   -20.563   -20.601    -0.039     (0)  
-   H[14C][18O]2O-  2.737e-021  2.504e-021   -20.563   -20.601    -0.039     (0)  
-   [14C]O2[18O]-2  2.444e-021  1.712e-021   -20.612   -20.767    -0.155     (0)  
-[18O](-2)    1.109e-001
-   H2[18O]        1.108e-001  1.991e-003    -0.955    -2.701    -1.746     (0)  
-   HCO2[18O]-     9.384e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   HC[18O]O2-     9.384e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-     9.384e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   CO[18O]        4.141e-006  4.148e-006    -5.383    -5.382     0.001     (0)  
-   CaHCO2[18O]+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-[18O](0)     2.603e-016
-   O[18O]         2.598e-016  2.602e-016   -15.585   -15.585     0.001     (0)  
-   [18O]2         2.591e-019  2.596e-019   -18.586   -18.586     0.001     (0)  
-
-------------------------------Saturation indices-------------------------------
-
-	Phase               SI   log IAP   log K(298 K,   1 atm)
-
-	[13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
-	[13C]H4(g)     -123.50   -126.36   -2.86  [13C]H4
-	[13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
-	[13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
-	[14C][18O]2(g)  -19.74    -21.24   -1.50  [14C][18O]2
-	[14C]H4(g)     -134.38   -137.24   -2.86  [14C]H4
-	[14C]O2(g)      -14.38    -15.84   -1.47  [14C]O2
-	[14C]O[18O](g)  -16.76    -18.54   -1.79  [14C]O[18O]
-	[18O]2(g)       -16.30    -18.59   -2.29  [18O]2
-	C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
-	Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
-	Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
-	Ca[13C]O3(s)     -1.96      6.24    8.20  Ca[13C]O3
-	Ca[13C]O[18O]2(s)  -6.86      0.84    7.69  Ca[13C]O[18O]2
-	Ca[14C][18O]3(s) -20.90    -12.75    8.15  Ca[14C][18O]3
-	Ca[14C]O2[18O](s) -15.05     -7.35    7.70  Ca[14C]O2[18O]
-	Ca[14C]O3(s)    -12.84     -4.65    8.19  Ca[14C]O3
-	Ca[14C]O[18O]2(s) -17.74    -10.05    7.69  Ca[14C]O[18O]2
-	CaC[18O]3(s)     -8.07      0.09    8.16  CaC[18O]3
-	CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
-	CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
-	Calcite          -0.01     -8.49   -8.48  CaCO3
-	CH4(g)         -121.54   -124.40   -2.86  CH4
-	CO2(g)           -1.53     -3.00   -1.47  CO2
-	CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-	H2(g)           -36.45    -39.60   -3.15  H2
-	H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
-	H2O(g)           -1.51     -0.00    1.51  H2O
-	O2(g)           -10.29    -13.19   -2.89  O2
-	O[18O](g)       -12.99    -15.89   -2.89  O[18O]
-
-
-Reaction step 50.
-
-Using solution 1.	
-Using solid solution assemblage 1.	With [14C]
-Using reaction 1.	
-
-Reaction 1.	
-
-	 5.000e-004 moles of the following reaction have been added:
-
-	                 Relative
-	Reactant            moles
-
-	CaCO2[18O](s)        0.00608
-	CaCO[18O]2(s)        0.00001
-	CaC[18O]3(s)         0.00000
-	Ca[13C]O2[18O](s)      0.00007
-	Ca[13C]O3(s)         0.01101
-	Ca[13C]O[18O]2(s)      0.00000
-	Ca[13C][18O]3(s)      0.00000
-	Calcite              0.98283
-
-	                 Relative
-	Element             moles
-	C                    0.98893
-	Ca                   1.00000
-	O                    2.99384
-	[13C]                0.01108
-	[18O]                0.00618
-
-----------------------------------User print-----------------------------------
-
-Calcite added:            50  2.5000e-002  5.0000e-004 
-
---------------------------------Solid solutions--------------------------------
-
-
-Solid solution                Component        Moles  Delta moles   Mole fract
-
-Calcite                                    2.26e-002
-                                Calcite    2.22e-002    4.91e-004    9.83e-001
-                          CaCO2[18O](s)    1.37e-004    3.03e-006    6.05e-003
-                          CaCO[18O]2(s)    2.80e-007    6.21e-009    1.24e-005
-                           CaC[18O]3(s)    1.92e-010    4.25e-012    8.50e-009
-                           Ca[13C]O3(s)    2.48e-004    5.50e-006    1.10e-002
-                      Ca[13C]O2[18O](s)    1.53e-006    3.39e-008    6.76e-005
-                      Ca[13C]O[18O]2(s)    3.13e-009    6.96e-011    1.39e-007
-                       Ca[13C][18O]3(s)    2.14e-012    4.76e-014    9.50e-011
-                           Ca[14C]O3(s)    3.20e-015    1.48e-017    1.42e-013
-                      Ca[14C]O2[18O](s)    1.97e-017    9.14e-020    8.73e-016
-                      Ca[14C]O[18O]2(s)    4.04e-020    1.88e-022    1.79e-018
-                       Ca[14C][18O]3(s)    2.76e-023    1.28e-025    1.23e-021
-
---------------------------------Isotope Ratios---------------------------------
-
-            Isotope Ratio	       Ratio	    Input Units
-
-     R(18O)              	1.99520e-003	        -4.9893  permil    
-     R(13C)              	1.11361e-002	        -3.9432  permil    
-     R(14C)              	1.43168e-013	         12.175  pmc       
-     R(18O) H2O(l)       	1.99519e-003	        -4.9908  permil    
-     R(18O) OH-          	1.92123e-003	        -41.878  permil    
-     R(18O) H3O+         	2.04133e-003	         18.017  permil    
-     R(18O) O2(aq)       	1.99519e-003	        -4.9908  permil    
-     R(13C) CO2(aq)      	1.10564e-002	        -11.072  permil    
-     R(14C) CO2(aq)      	1.41125e-013	         12.002  pmc       
-     R(18O) CO2(aq)      	2.07916e-003	         36.883  permil    
-     R(18O) HCO3-        	1.99519e-003	        -4.9908  permil    
-     R(13C) HCO3-        	1.11526e-002	         -2.468  permil    
-     R(14C) HCO3-        	1.43591e-013	         12.211  pmc       
-     R(18O) CO3-2        	1.99519e-003	        -4.9908  permil    
-     R(13C) CO3-2        	1.11366e-002	        -3.8995  permil    
-     R(14C) CO3-2        	1.43179e-013	         12.176  pmc       
-     R(18O) Calcite      	2.05263e-003	         23.656  permil    
-     R(13C) Calcite      	1.11747e-002	       -0.49222  permil    
-     R(14C) Calcite      	1.44161e-013	          12.26  pmc       
-
---------------------------------Isotope Alphas---------------------------------
-
-                                                              1000ln(Alpha)
-                                                         ----------------------
-     Isotope Ratio                   Solution alpha      Solution        25.0 C
-
-Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
-Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
-Alpha 18O O2(aq)/H2O(l)                           1  -2.2577e-009             0
-Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1  -3.4417e-012             0
-Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
-Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1  -1.7867e-009             0
-Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
-Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
-Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
-Alpha 13C Calcite/CO2(aq)                    1.0107        10.641        10.641
-Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	C                5.840e-003  5.823e-003
-	Ca               2.451e-003  2.444e-003
-	[13C]            6.503e-005  6.484e-005
-	[14C]            8.361e-016  8.337e-016
-	[18O]            1.109e-001  1.106e-001
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   6.989      Charge balance
-                                       pe  =  11.244      Adjusted to redox equilibrium
-                        Activity of water  =   0.998
-                           Ionic strength  =  7.138e-003
-                       Mass of water (kg)  =  9.971e-001
-                 Total alkalinity (eq/kg)  =  4.902e-003
-                       Total CO2 (mol/kg)  =  5.840e-003
-                      Temperature (deg C)  =  25.00
-                  Electrical balance (eq)  = -4.770e-015
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =   9
-                                  Total H  = 1.110126e+002
-                                  Total O  = 5.540996e+001
-
-----------------------------Distribution of species----------------------------
-
-                                               Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
-
-   H3O+           1.111e-007  1.027e-007    -6.954    -6.989    -0.034     (0)  
-   OH-            1.063e-007  9.713e-008    -6.973    -7.013    -0.039     (0)  
-   H2O            5.556e+001  9.980e-001     1.745    -0.001     0.000     18.07
-C(-4)        0.000e+000
-   CH4            0.000e+000  0.000e+000  -124.462  -124.462     0.001     (0)  
-C(4)         5.840e-003
-   HCO3-          4.704e-003  4.303e-003    -2.328    -2.366    -0.039     (0)  
-   CO2            9.958e-004  9.975e-004    -3.002    -3.001     0.001     (0)  
-   CaHCO3+        9.932e-005  9.111e-005    -4.003    -4.040    -0.037     (0)  
-   HC[18O]O2-     9.384e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-     9.384e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   HCO2[18O]-     9.384e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   CaCO3          5.461e-006  5.470e-006    -5.263    -5.262     0.001     (0)  
-   CO[18O]        4.141e-006  4.148e-006    -5.383    -5.382     0.001     (0)  
-   CO3-2          2.801e-006  1.962e-006    -5.553    -5.707    -0.155     (0)  
-   CaHCO2[18O]+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaCO2[18O]     3.268e-008  3.274e-008    -7.486    -7.485     0.001     (0)  
-   HC[18O]O[18O]-  1.872e-008  1.713e-008    -7.728    -7.766    -0.039     (0)  
-   HCO[18O]2-     1.872e-008  1.713e-008    -7.728    -7.766    -0.039     (0)  
-   HC[18O]2O-     1.872e-008  1.713e-008    -7.728    -7.766    -0.039     (0)  
-   CO2[18O]-2     1.677e-008  1.175e-008    -7.776    -7.930    -0.155     (0)  
-Ca           2.451e-003
-   Ca+2           2.345e-003  1.659e-003    -2.630    -2.780    -0.150     (0)  
-   CaHCO3+        9.932e-005  9.111e-005    -4.003    -4.040    -0.037     (0)  
-   CaCO3          5.461e-006  5.470e-006    -5.263    -5.262     0.001     (0)  
-   CaH[13C]O3+    1.108e-006  1.016e-006    -5.956    -5.993    -0.037     (0)  
-   CaHCO2[18O]+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   Ca[13C]O3      6.081e-008  6.091e-008    -7.216    -7.215     0.001     (0)  
-   CaCO2[18O]     3.268e-008  3.274e-008    -7.486    -7.485     0.001     (0)  
-H(0)         4.866e-040
-   H2             2.433e-040  2.437e-040   -39.614   -39.613     0.001     (0)  
-O(0)         1.401e-013
-   O2             6.979e-014  6.991e-014   -13.156   -13.155     0.001     (0)  
-   O[18O]         2.785e-016  2.790e-016   -15.555   -15.554     0.001     (0)  
-[13C](-4)    0.000e+000
-   [13C]H4        0.000e+000  0.000e+000  -126.419  -126.418     0.001     (0)  
-[13C](4)     6.503e-005
-   H[13C]O3-      5.246e-005  4.799e-005    -4.280    -4.319    -0.039     (0)  
-   [13C]O2        1.101e-005  1.103e-005    -4.958    -4.957     0.001     (0)  
-   CaH[13C]O3+    1.108e-006  1.016e-006    -5.956    -5.993    -0.037     (0)  
-   H[13C][18O]O2-  1.047e-007  9.575e-008    -6.980    -7.019    -0.039     (0)  
-   H[13C]O[18O]O-  1.047e-007  9.575e-008    -6.980    -7.019    -0.039     (0)  
-   H[13C]O2[18O]-  1.047e-007  9.575e-008    -6.980    -7.019    -0.039     (0)  
-   Ca[13C]O3      6.081e-008  6.091e-008    -7.216    -7.215     0.001     (0)  
-   [13C]O[18O]    4.578e-008  4.586e-008    -7.339    -7.339     0.001     (0)  
-   [13C]O3-2      3.120e-008  2.185e-008    -7.506    -7.660    -0.155     (0)  
-   CaH[13C][18O]O2+  2.210e-009  2.027e-009    -8.656    -8.693    -0.037     (0)  
-   CaH[13C]O2[18O]+  2.210e-009  2.027e-009    -8.656    -8.693    -0.037     (0)  
-   CaH[13C]O[18O]O+  2.210e-009  2.027e-009    -8.656    -8.693    -0.037     (0)  
-   Ca[13C]O2[18O]  3.640e-010  3.646e-010    -9.439    -9.438     0.001     (0)  
-   H[13C][18O]O[18O]-  2.088e-010  1.910e-010    -9.680    -9.719    -0.039     (0)  
-   H[13C][18O]2O-  2.088e-010  1.910e-010    -9.680    -9.719    -0.039     (0)  
-   H[13C]O[18O]2-  2.088e-010  1.910e-010    -9.680    -9.719    -0.039     (0)  
-   [13C]O2[18O]-2  1.867e-010  1.308e-010    -9.729    -9.883    -0.155     (0)  
-[14C](-4)    0.000e+000
-   [14C]H4        0.000e+000  0.000e+000  -137.313  -137.312     0.001     (0)  
-[14C](4)     8.361e-016
-   H[14C]O3-      6.754e-016  6.179e-016   -15.170   -15.209    -0.039     (0)  
-   [14C]O2        1.405e-016  1.408e-016   -15.852   -15.852     0.001     (0)  
-   CaH[14C]O3+    1.426e-017  1.308e-017   -16.846   -16.883    -0.037     (0)  
-   H[14C][18O]O2-  1.348e-018  1.233e-018   -17.870   -17.909    -0.039     (0)  
-   H[14C]O[18O]O-  1.348e-018  1.233e-018   -17.870   -17.909    -0.039     (0)  
-   H[14C]O2[18O]-  1.348e-018  1.233e-018   -17.870   -17.909    -0.039     (0)  
-   Ca[14C]O3      7.818e-019  7.831e-019   -18.107   -18.106     0.001     (0)  
-   [14C]O[18O]    5.844e-019  5.853e-019   -18.233   -18.233     0.001     (0)  
-   [14C]O3-2      4.011e-019  2.810e-019   -18.397   -18.551    -0.155     (0)  
-   CaH[14C]O2[18O]+  2.846e-020  2.610e-020   -19.546   -19.583    -0.037     (0)  
-   CaH[14C][18O]O2+  2.846e-020  2.610e-020   -19.546   -19.583    -0.037     (0)  
-   CaH[14C]O[18O]O+  2.846e-020  2.610e-020   -19.546   -19.583    -0.037     (0)  
-   Ca[14C]O2[18O]  4.680e-021  4.688e-021   -20.330   -20.329     0.001     (0)  
-   H[14C]O[18O]2-  2.689e-021  2.460e-021   -20.570   -20.609    -0.039     (0)  
-   H[14C][18O]2O-  2.689e-021  2.460e-021   -20.570   -20.609    -0.039     (0)  
-   H[14C][18O]O[18O]-  2.689e-021  2.460e-021   -20.570   -20.609    -0.039     (0)  
-   [14C]O2[18O]-2  2.401e-021  1.682e-021   -20.620   -20.774    -0.155     (0)  
-[18O](-2)    1.109e-001
-   H2[18O]        1.108e-001  1.991e-003    -0.955    -2.701    -1.746     (0)  
-   HCO2[18O]-     9.384e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   HC[18O]O2-     9.384e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-     9.384e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   CO[18O]        4.141e-006  4.148e-006    -5.383    -5.382     0.001     (0)  
-   CaHCO2[18O]+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-[18O](0)     2.791e-016
-   O[18O]         2.785e-016  2.790e-016   -15.555   -15.554     0.001     (0)  
-   [18O]2         2.778e-019  2.783e-019   -18.556   -18.556     0.001     (0)  
-
-------------------------------Saturation indices-------------------------------
-
-	Phase               SI   log IAP   log K(298 K,   1 atm)
-
-	[13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
-	[13C]H4(g)     -123.56   -126.42   -2.86  [13C]H4
-	[13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
-	[13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
-	[14C][18O]2(g)  -19.75    -21.25   -1.50  [14C][18O]2
-	[14C]H4(g)     -134.45   -137.31   -2.86  [14C]H4
-	[14C]O2(g)      -14.38    -15.85   -1.47  [14C]O2
-	[14C]O[18O](g)  -16.76    -18.55   -1.79  [14C]O[18O]
-	[18O]2(g)       -16.27    -18.56   -2.29  [18O]2
-	C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
-	Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
-	Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
-	Ca[13C]O3(s)     -1.96      6.24    8.20  Ca[13C]O3
-	Ca[13C]O[18O]2(s)  -6.86      0.84    7.69  Ca[13C]O[18O]2
-	Ca[14C][18O]3(s) -20.91    -12.76    8.15  Ca[14C][18O]3
-	Ca[14C]O2[18O](s) -15.06     -7.36    7.70  Ca[14C]O2[18O]
-	Ca[14C]O3(s)    -12.85     -4.66    8.19  Ca[14C]O3
-	Ca[14C]O[18O]2(s) -17.75    -10.06    7.69  Ca[14C]O[18O]2
-	CaC[18O]3(s)     -8.07      0.09    8.16  CaC[18O]3
-	CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
-	CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
-	Calcite          -0.01     -8.49   -8.48  CaCO3
-	CH4(g)         -121.60   -124.46   -2.86  CH4
-	CO2(g)           -1.53     -3.00   -1.47  CO2
-	CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-	H2(g)           -36.46    -39.61   -3.15  H2
-	H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
-	H2O(g)           -1.51     -0.00    1.51  H2O
-	O2(g)           -10.26    -13.16   -2.89  O2
-	O[18O](g)       -12.96    -15.86   -2.89  O[18O]
-
-
-Reaction step 51.
-
-Using solution 1.	
-Using solid solution assemblage 1.	With [14C]
-Using reaction 1.	
-
-Reaction 1.	
-
-	 5.000e-004 moles of the following reaction have been added:
-
-	                 Relative
-	Reactant            moles
-
-	CaCO2[18O](s)        0.00608
-	CaCO[18O]2(s)        0.00001
-	CaC[18O]3(s)         0.00000
-	Ca[13C]O2[18O](s)      0.00007
-	Ca[13C]O3(s)         0.01101
-	Ca[13C]O[18O]2(s)      0.00000
-	Ca[13C][18O]3(s)      0.00000
-	Calcite              0.98283
-
-	                 Relative
-	Element             moles
-	C                    0.98893
-	Ca                   1.00000
-	O                    2.99384
-	[13C]                0.01108
-	[18O]                0.00618
-
-----------------------------------User print-----------------------------------
-
-Calcite added:            51  2.5500e-002  5.0000e-004 
-
---------------------------------Solid solutions--------------------------------
-
-
-Solid solution                Component        Moles  Delta moles   Mole fract
-
-Calcite                                    2.31e-002
-                                Calcite    2.27e-002    4.91e-004    9.83e-001
-                          CaCO2[18O](s)    1.40e-004    3.03e-006    6.05e-003
-                          CaCO[18O]2(s)    2.86e-007    6.21e-009    1.24e-005
-                           CaC[18O]3(s)    1.96e-010    4.25e-012    8.50e-009
-                           Ca[13C]O3(s)    2.53e-004    5.50e-006    1.10e-002
-                      Ca[13C]O2[18O](s)    1.56e-006    3.39e-008    6.76e-005
-                      Ca[13C]O[18O]2(s)    3.20e-009    6.96e-011    1.39e-007
-                       Ca[13C][18O]3(s)    2.19e-012    4.76e-014    9.50e-011
-                           Ca[14C]O3(s)    3.21e-015    1.43e-017    1.39e-013
-                      Ca[14C]O2[18O](s)    1.98e-017    8.83e-020    8.57e-016
-                      Ca[14C]O[18O]2(s)    4.06e-020    1.81e-022    1.76e-018
-                       Ca[14C][18O]3(s)    2.78e-023    1.24e-025    1.20e-021
-
---------------------------------Isotope Ratios---------------------------------
-
-            Isotope Ratio	       Ratio	    Input Units
-
-     R(18O)              	1.99520e-003	        -4.9891  permil    
-     R(13C)              	1.11366e-002	         -3.899  permil    
-     R(14C)              	1.40692e-013	         11.965  pmc       
-     R(18O) H2O(l)       	1.99519e-003	        -4.9907  permil    
-     R(18O) OH-          	1.92123e-003	        -41.878  permil    
-     R(18O) H3O+         	2.04133e-003	         18.017  permil    
-     R(18O) O2(aq)       	1.99519e-003	        -4.9907  permil    
-     R(13C) CO2(aq)      	1.10569e-002	        -11.028  permil    
-     R(14C) CO2(aq)      	1.38684e-013	         11.794  pmc       
-     R(18O) CO2(aq)      	2.07916e-003	         36.883  permil    
-     R(18O) HCO3-        	1.99519e-003	        -4.9907  permil    
-     R(13C) HCO3-        	1.11531e-002	        -2.4237  permil    
-     R(14C) HCO3-        	1.41107e-013	             12  pmc       
-     R(18O) CO3-2        	1.99519e-003	        -4.9907  permil    
-     R(13C) CO3-2        	1.11371e-002	        -3.8554  permil    
-     R(14C) CO3-2        	1.40703e-013	         11.966  pmc       
-     R(18O) Calcite      	2.05263e-003	         23.656  permil    
-     R(13C) Calcite      	1.11752e-002	       -0.44789  permil    
-     R(14C) Calcite      	1.41667e-013	         12.048  pmc       
-
---------------------------------Isotope Alphas---------------------------------
-
-                                                              1000ln(Alpha)
-                                                         ----------------------
-     Isotope Ratio                   Solution alpha      Solution        25.0 C
-
-Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
-Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
-Alpha 18O O2(aq)/H2O(l)                           1  -2.2171e-009             0
-Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1  -4.3299e-012             0
-Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
-Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1   -1.746e-009             0
-Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
-Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
-Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
-Alpha 13C Calcite/CO2(aq)                    1.0107        10.641        10.641
-Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	C                5.840e-003  5.823e-003
-	Ca               2.451e-003  2.444e-003
-	[13C]            6.504e-005  6.485e-005
-	[14C]            8.216e-016  8.192e-016
-	[18O]            1.109e-001  1.106e-001
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   6.989      Charge balance
-                                       pe  =  11.246      Adjusted to redox equilibrium
-                        Activity of water  =   0.998
-                           Ionic strength  =  7.138e-003
-                       Mass of water (kg)  =  9.971e-001
-                 Total alkalinity (eq/kg)  =  4.902e-003
-                       Total CO2 (mol/kg)  =  5.840e-003
-                      Temperature (deg C)  =  25.00
-                  Electrical balance (eq)  = -4.777e-015
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =   9
-                                  Total H  = 1.110126e+002
-                                  Total O  = 5.540996e+001
-
-----------------------------Distribution of species----------------------------
-
-                                               Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
-
-   H3O+           1.111e-007  1.027e-007    -6.954    -6.989    -0.034     (0)  
-   OH-            1.063e-007  9.713e-008    -6.973    -7.013    -0.039     (0)  
-   H2O            5.556e+001  9.980e-001     1.745    -0.001     0.000     18.07
-C(-4)        0.000e+000
-   CH4            0.000e+000  0.000e+000  -124.484  -124.483     0.001     (0)  
-C(4)         5.840e-003
-   HCO3-          4.704e-003  4.303e-003    -2.328    -2.366    -0.039     (0)  
-   CO2            9.958e-004  9.974e-004    -3.002    -3.001     0.001     (0)  
-   CaHCO3+        9.932e-005  9.111e-005    -4.003    -4.040    -0.037     (0)  
-   HCO[18O]O-     9.384e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   HCO2[18O]-     9.384e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   HC[18O]O2-     9.384e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   CaCO3          5.461e-006  5.470e-006    -5.263    -5.262     0.001     (0)  
-   CO[18O]        4.141e-006  4.148e-006    -5.383    -5.382     0.001     (0)  
-   CO3-2          2.801e-006  1.962e-006    -5.553    -5.707    -0.155     (0)  
-   CaHCO2[18O]+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaCO2[18O]     3.268e-008  3.274e-008    -7.486    -7.485     0.001     (0)  
-   HC[18O]O[18O]-  1.872e-008  1.713e-008    -7.728    -7.766    -0.039     (0)  
-   HCO[18O]2-     1.872e-008  1.713e-008    -7.728    -7.766    -0.039     (0)  
-   HC[18O]2O-     1.872e-008  1.713e-008    -7.728    -7.766    -0.039     (0)  
-   CO2[18O]-2     1.677e-008  1.175e-008    -7.776    -7.930    -0.155     (0)  
-Ca           2.451e-003
-   Ca+2           2.345e-003  1.659e-003    -2.630    -2.780    -0.150     (0)  
-   CaHCO3+        9.932e-005  9.111e-005    -4.003    -4.040    -0.037     (0)  
-   CaCO3          5.461e-006  5.470e-006    -5.263    -5.262     0.001     (0)  
-   CaH[13C]O3+    1.108e-006  1.016e-006    -5.956    -5.993    -0.037     (0)  
-   CaHCO2[18O]+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   Ca[13C]O3      6.082e-008  6.092e-008    -7.216    -7.215     0.001     (0)  
-   CaCO2[18O]     3.268e-008  3.274e-008    -7.486    -7.485     0.001     (0)  
-H(0)         4.807e-040
-   H2             2.403e-040  2.407e-040   -39.619   -39.618     0.001     (0)  
-O(0)         1.436e-013
-   O2             7.152e-014  7.164e-014   -13.146   -13.145     0.001     (0)  
-   O[18O]         2.854e-016  2.859e-016   -15.545   -15.544     0.001     (0)  
-[13C](-4)    0.000e+000
-   [13C]H4        0.000e+000  0.000e+000  -126.440  -126.439     0.001     (0)  
-[13C](4)     6.504e-005
-   H[13C]O3-      5.246e-005  4.799e-005    -4.280    -4.319    -0.039     (0)  
-   [13C]O2        1.101e-005  1.103e-005    -4.958    -4.957     0.001     (0)  
-   CaH[13C]O3+    1.108e-006  1.016e-006    -5.956    -5.993    -0.037     (0)  
-   H[13C]O[18O]O-  1.047e-007  9.576e-008    -6.980    -7.019    -0.039     (0)  
-   H[13C]O2[18O]-  1.047e-007  9.576e-008    -6.980    -7.019    -0.039     (0)  
-   H[13C][18O]O2-  1.047e-007  9.576e-008    -6.980    -7.019    -0.039     (0)  
-   Ca[13C]O3      6.082e-008  6.092e-008    -7.216    -7.215     0.001     (0)  
-   [13C]O[18O]    4.579e-008  4.586e-008    -7.339    -7.339     0.001     (0)  
-   [13C]O3-2      3.120e-008  2.186e-008    -7.506    -7.660    -0.155     (0)  
-   CaH[13C]O2[18O]+  2.210e-009  2.027e-009    -8.656    -8.693    -0.037     (0)  
-   CaH[13C]O[18O]O+  2.210e-009  2.027e-009    -8.656    -8.693    -0.037     (0)  
-   CaH[13C][18O]O2+  2.210e-009  2.027e-009    -8.656    -8.693    -0.037     (0)  
-   Ca[13C]O2[18O]  3.640e-010  3.646e-010    -9.439    -9.438     0.001     (0)  
-   H[13C][18O]O[18O]-  2.088e-010  1.911e-010    -9.680    -9.719    -0.039     (0)  
-   H[13C][18O]2O-  2.088e-010  1.911e-010    -9.680    -9.719    -0.039     (0)  
-   H[13C]O[18O]2-  2.088e-010  1.911e-010    -9.680    -9.719    -0.039     (0)  
-   [13C]O2[18O]-2  1.867e-010  1.308e-010    -9.729    -9.883    -0.155     (0)  
-[14C](-4)    0.000e+000
-   [14C]H4        0.000e+000  0.000e+000  -137.342  -137.341     0.001     (0)  
-[14C](4)     8.216e-016
-   H[14C]O3-      6.637e-016  6.072e-016   -15.178   -15.217    -0.039     (0)  
-   [14C]O2        1.381e-016  1.383e-016   -15.860   -15.859     0.001     (0)  
-   CaH[14C]O3+    1.402e-017  1.286e-017   -16.853   -16.891    -0.037     (0)  
-   H[14C][18O]O2-  1.324e-018  1.211e-018   -17.878   -17.917    -0.039     (0)  
-   H[14C]O[18O]O-  1.324e-018  1.211e-018   -17.878   -17.917    -0.039     (0)  
-   H[14C]O2[18O]-  1.324e-018  1.211e-018   -17.878   -17.917    -0.039     (0)  
-   Ca[14C]O3      7.683e-019  7.696e-019   -18.114   -18.114     0.001     (0)  
-   [14C]O[18O]    5.743e-019  5.752e-019   -18.241   -18.240     0.001     (0)  
-   [14C]O3-2      3.941e-019  2.761e-019   -18.404   -18.559    -0.155     (0)  
-   CaH[14C]O2[18O]+  2.796e-020  2.565e-020   -19.553   -19.591    -0.037     (0)  
-   CaH[14C][18O]O2+  2.796e-020  2.565e-020   -19.553   -19.591    -0.037     (0)  
-   CaH[14C]O[18O]O+  2.796e-020  2.565e-020   -19.553   -19.591    -0.037     (0)  
-   Ca[14C]O2[18O]  4.599e-021  4.606e-021   -20.337   -20.337     0.001     (0)  
-   H[14C][18O]2O-  2.642e-021  2.417e-021   -20.578   -20.617    -0.039     (0)  
-   H[14C][18O]O[18O]-  2.642e-021  2.417e-021   -20.578   -20.617    -0.039     (0)  
-   H[14C]O[18O]2-  2.642e-021  2.417e-021   -20.578   -20.617    -0.039     (0)  
-   [14C]O2[18O]-2  2.359e-021  1.653e-021   -20.627   -20.782    -0.155     (0)  
-[18O](-2)    1.109e-001
-   H2[18O]        1.108e-001  1.991e-003    -0.955    -2.701    -1.746     (0)  
-   HCO2[18O]-     9.384e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   HC[18O]O2-     9.384e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-     9.384e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   CO[18O]        4.141e-006  4.148e-006    -5.383    -5.382     0.001     (0)  
-   CaHCO2[18O]+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-[18O](0)     2.860e-016
-   O[18O]         2.854e-016  2.859e-016   -15.545   -15.544     0.001     (0)  
-   [18O]2         2.847e-019  2.852e-019   -18.546   -18.545     0.001     (0)  
-
-------------------------------Saturation indices-------------------------------
-
-	Phase               SI   log IAP   log K(298 K,   1 atm)
-
-	[13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
-	[13C]H4(g)     -123.58   -126.44   -2.86  [13C]H4
-	[13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
-	[13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
-	[14C][18O]2(g)  -19.76    -21.26   -1.50  [14C][18O]2
-	[14C]H4(g)     -134.48   -137.34   -2.86  [14C]H4
-	[14C]O2(g)      -14.39    -15.86   -1.47  [14C]O2
-	[14C]O[18O](g)  -16.77    -18.56   -1.79  [14C]O[18O]
-	[18O]2(g)       -16.25    -18.54   -2.29  [18O]2
-	C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
-	Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
-	Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
-	Ca[13C]O3(s)     -1.96      6.24    8.20  Ca[13C]O3
-	Ca[13C]O[18O]2(s)  -6.86      0.84    7.69  Ca[13C]O[18O]2
-	Ca[14C][18O]3(s) -20.92    -12.76    8.15  Ca[14C][18O]3
-	Ca[14C]O2[18O](s) -15.07     -7.36    7.70  Ca[14C]O2[18O]
-	Ca[14C]O3(s)    -12.86     -4.66    8.19  Ca[14C]O3
-	Ca[14C]O[18O]2(s) -17.75    -10.06    7.69  Ca[14C]O[18O]2
-	CaC[18O]3(s)     -8.07      0.09    8.16  CaC[18O]3
-	CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
-	CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
-	Calcite          -0.01     -8.49   -8.48  CaCO3
-	CH4(g)         -121.62   -124.48   -2.86  CH4
-	CO2(g)           -1.53     -3.00   -1.47  CO2
-	CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-	H2(g)           -36.47    -39.62   -3.15  H2
-	H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
-	H2O(g)           -1.51     -0.00    1.51  H2O
-	O2(g)           -10.25    -13.14   -2.89  O2
-	O[18O](g)       -12.95    -15.84   -2.89  O[18O]
-
-
-Reaction step 52.
-
-Using solution 1.	
-Using solid solution assemblage 1.	With [14C]
-Using reaction 1.	
-
-Reaction 1.	
-
-	 5.000e-004 moles of the following reaction have been added:
-
-	                 Relative
-	Reactant            moles
-
-	CaCO2[18O](s)        0.00608
-	CaCO[18O]2(s)        0.00001
-	CaC[18O]3(s)         0.00000
-	Ca[13C]O2[18O](s)      0.00007
-	Ca[13C]O3(s)         0.01101
-	Ca[13C]O[18O]2(s)      0.00000
-	Ca[13C][18O]3(s)      0.00000
-	Calcite              0.98283
-
-	                 Relative
-	Element             moles
-	C                    0.98893
-	Ca                   1.00000
-	O                    2.99384
-	[13C]                0.01108
-	[18O]                0.00618
-
-----------------------------------User print-----------------------------------
-
-Calcite added:            52  2.6000e-002  5.0000e-004 
-
---------------------------------Solid solutions--------------------------------
-
-
-Solid solution                Component        Moles  Delta moles   Mole fract
-
-Calcite                                    2.36e-002
-                                Calcite    2.32e-002    4.91e-004    9.83e-001
-                          CaCO2[18O](s)    1.43e-004    3.03e-006    6.05e-003
-                          CaCO[18O]2(s)    2.93e-007    6.21e-009    1.24e-005
-                           CaC[18O]3(s)    2.00e-010    4.25e-012    8.50e-009
-                           Ca[13C]O3(s)    2.59e-004    5.50e-006    1.10e-002
-                      Ca[13C]O2[18O](s)    1.59e-006    3.39e-008    6.76e-005
-                      Ca[13C]O[18O]2(s)    3.27e-009    6.96e-011    1.39e-007
-                       Ca[13C][18O]3(s)    2.24e-012    4.76e-014    9.50e-011
-                           Ca[14C]O3(s)    3.22e-015    1.38e-017    1.37e-013
-                      Ca[14C]O2[18O](s)    1.99e-017    8.53e-020    8.43e-016
-                      Ca[14C]O[18O]2(s)    4.08e-020    1.75e-022    1.73e-018
-                       Ca[14C][18O]3(s)    2.79e-023    1.20e-025    1.18e-021
-
---------------------------------Isotope Ratios---------------------------------
-
-            Isotope Ratio	       Ratio	    Input Units
-
-     R(18O)              	1.99520e-003	         -4.989  permil    
-     R(13C)              	1.11371e-002	        -3.8563  permil    
-     R(14C)              	1.38299e-013	         11.761  pmc       
-     R(18O) H2O(l)       	1.99519e-003	        -4.9905  permil    
-     R(18O) OH-          	1.92123e-003	        -41.878  permil    
-     R(18O) H3O+         	2.04133e-003	         18.017  permil    
-     R(18O) O2(aq)       	1.99519e-003	        -4.9905  permil    
-     R(13C) CO2(aq)      	1.10574e-002	        -10.985  permil    
-     R(14C) CO2(aq)      	1.36326e-013	         11.593  pmc       
-     R(18O) CO2(aq)      	2.07916e-003	         36.883  permil    
-     R(18O) HCO3-        	1.99519e-003	        -4.9905  permil    
-     R(13C) HCO3-        	1.11536e-002	         -2.381  permil    
-     R(14C) HCO3-        	1.38708e-013	         11.796  pmc       
-     R(18O) CO3-2        	1.99519e-003	        -4.9905  permil    
-     R(13C) CO3-2        	1.11376e-002	        -3.8127  permil    
-     R(14C) CO3-2        	1.38310e-013	         11.762  pmc       
-     R(18O) Calcite      	2.05263e-003	         23.656  permil    
-     R(13C) Calcite      	1.11757e-002	       -0.40507  permil    
-     R(14C) Calcite      	1.39258e-013	         11.843  pmc       
-
---------------------------------Isotope Alphas---------------------------------
-
-                                                              1000ln(Alpha)
-                                                         ----------------------
-     Isotope Ratio                   Solution alpha      Solution        25.0 C
-
-Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
-Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
-Alpha 18O O2(aq)/H2O(l)                           1  -2.2562e-009             0
-Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1  -1.9984e-012             0
-Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
-Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1  -1.6303e-009             0
-Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
-Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
-Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
-Alpha 13C Calcite/CO2(aq)                    1.0107        10.641        10.641
-Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	C                5.840e-003  5.823e-003
-	Ca               2.451e-003  2.444e-003
-	[13C]            6.504e-005  6.485e-005
-	[14C]            8.077e-016  8.053e-016
-	[18O]            1.109e-001  1.106e-001
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   6.989      Charge balance
-                                       pe  =  11.254      Adjusted to redox equilibrium
-                        Activity of water  =   0.998
-                           Ionic strength  =  7.138e-003
-                       Mass of water (kg)  =  9.971e-001
-                 Total alkalinity (eq/kg)  =  4.902e-003
-                       Total CO2 (mol/kg)  =  5.840e-003
-                      Temperature (deg C)  =  25.00
-                  Electrical balance (eq)  = -4.796e-015
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =   9
-                                  Total H  = 1.110126e+002
-                                  Total O  = 5.540996e+001
-
-----------------------------Distribution of species----------------------------
-
-                                               Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
-
-   H3O+           1.111e-007  1.027e-007    -6.954    -6.989    -0.034     (0)  
-   OH-            1.063e-007  9.713e-008    -6.973    -7.013    -0.039     (0)  
-   H2O            5.556e+001  9.980e-001     1.745    -0.001     0.000     18.07
-C(-4)        0.000e+000
-   CH4            0.000e+000  0.000e+000  -124.543  -124.542     0.001     (0)  
-C(4)         5.840e-003
-   HCO3-          4.704e-003  4.303e-003    -2.328    -2.366    -0.039     (0)  
-   CO2            9.958e-004  9.974e-004    -3.002    -3.001     0.001     (0)  
-   CaHCO3+        9.932e-005  9.111e-005    -4.003    -4.040    -0.037     (0)  
-   HCO2[18O]-     9.384e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   HC[18O]O2-     9.384e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-     9.384e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   CaCO3          5.461e-006  5.470e-006    -5.263    -5.262     0.001     (0)  
-   CO[18O]        4.141e-006  4.148e-006    -5.383    -5.382     0.001     (0)  
-   CO3-2          2.801e-006  1.962e-006    -5.553    -5.707    -0.155     (0)  
-   CaHCO2[18O]+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaCO2[18O]     3.268e-008  3.274e-008    -7.486    -7.485     0.001     (0)  
-   HC[18O]O[18O]-  1.872e-008  1.713e-008    -7.728    -7.766    -0.039     (0)  
-   HCO[18O]2-     1.872e-008  1.713e-008    -7.728    -7.766    -0.039     (0)  
-   HC[18O]2O-     1.872e-008  1.713e-008    -7.728    -7.766    -0.039     (0)  
-   CO2[18O]-2     1.677e-008  1.175e-008    -7.776    -7.930    -0.155     (0)  
-Ca           2.451e-003
-   Ca+2           2.345e-003  1.659e-003    -2.630    -2.780    -0.150     (0)  
-   CaHCO3+        9.932e-005  9.111e-005    -4.003    -4.040    -0.037     (0)  
-   CaCO3          5.461e-006  5.470e-006    -5.263    -5.262     0.001     (0)  
-   CaH[13C]O3+    1.108e-006  1.016e-006    -5.956    -5.993    -0.037     (0)  
-   CaHCO2[18O]+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   Ca[13C]O3      6.082e-008  6.092e-008    -7.216    -7.215     0.001     (0)  
-   CaCO2[18O]     3.268e-008  3.274e-008    -7.486    -7.485     0.001     (0)  
-H(0)         4.645e-040
-   H2             2.323e-040  2.326e-040   -39.634   -39.633     0.001     (0)  
-O(0)         1.538e-013
-   O2             7.659e-014  7.672e-014   -13.116   -13.115     0.001     (0)  
-   O[18O]         3.056e-016  3.061e-016   -15.515   -15.514     0.001     (0)  
-[13C](-4)    0.000e+000
-   [13C]H4        0.000e+000  0.000e+000  -126.499  -126.499     0.001     (0)  
-[13C](4)     6.504e-005
-   H[13C]O3-      5.246e-005  4.800e-005    -4.280    -4.319    -0.039     (0)  
-   [13C]O2        1.101e-005  1.103e-005    -4.958    -4.957     0.001     (0)  
-   CaH[13C]O3+    1.108e-006  1.016e-006    -5.956    -5.993    -0.037     (0)  
-   H[13C]O2[18O]-  1.047e-007  9.576e-008    -6.980    -7.019    -0.039     (0)  
-   H[13C][18O]O2-  1.047e-007  9.576e-008    -6.980    -7.019    -0.039     (0)  
-   H[13C]O[18O]O-  1.047e-007  9.576e-008    -6.980    -7.019    -0.039     (0)  
-   Ca[13C]O3      6.082e-008  6.092e-008    -7.216    -7.215     0.001     (0)  
-   [13C]O[18O]    4.579e-008  4.586e-008    -7.339    -7.339     0.001     (0)  
-   [13C]O3-2      3.120e-008  2.186e-008    -7.506    -7.660    -0.155     (0)  
-   CaH[13C]O[18O]O+  2.210e-009  2.028e-009    -8.656    -8.693    -0.037     (0)  
-   CaH[13C][18O]O2+  2.210e-009  2.028e-009    -8.656    -8.693    -0.037     (0)  
-   CaH[13C]O2[18O]+  2.210e-009  2.028e-009    -8.656    -8.693    -0.037     (0)  
-   Ca[13C]O2[18O]  3.640e-010  3.646e-010    -9.439    -9.438     0.001     (0)  
-   H[13C][18O]O[18O]-  2.088e-010  1.911e-010    -9.680    -9.719    -0.039     (0)  
-   H[13C][18O]2O-  2.088e-010  1.911e-010    -9.680    -9.719    -0.039     (0)  
-   H[13C]O[18O]2-  2.088e-010  1.911e-010    -9.680    -9.719    -0.039     (0)  
-   [13C]O2[18O]-2  1.867e-010  1.308e-010    -9.729    -9.883    -0.155     (0)  
-[14C](-4)    0.000e+000
-   [14C]H4        0.000e+000  0.000e+000  -137.409  -137.408     0.001     (0)  
-[14C](4)     8.077e-016
-   H[14C]O3-      6.524e-016  5.969e-016   -15.185   -15.224    -0.039     (0)  
-   [14C]O2        1.358e-016  1.360e-016   -15.867   -15.867     0.001     (0)  
-   CaH[14C]O3+    1.378e-017  1.264e-017   -16.861   -16.898    -0.037     (0)  
-   H[14C][18O]O2-  1.302e-018  1.191e-018   -17.885   -17.924    -0.039     (0)  
-   H[14C]O[18O]O-  1.302e-018  1.191e-018   -17.885   -17.924    -0.039     (0)  
-   H[14C]O2[18O]-  1.302e-018  1.191e-018   -17.885   -17.924    -0.039     (0)  
-   Ca[14C]O3      7.553e-019  7.565e-019   -18.122   -18.121     0.001     (0)  
-   [14C]O[18O]    5.645e-019  5.654e-019   -18.248   -18.248     0.001     (0)  
-   [14C]O3-2      3.874e-019  2.714e-019   -18.412   -18.566    -0.155     (0)  
-   CaH[14C]O2[18O]+  2.749e-020  2.522e-020   -19.561   -19.598    -0.037     (0)  
-   CaH[14C][18O]O2+  2.749e-020  2.522e-020   -19.561   -19.598    -0.037     (0)  
-   CaH[14C]O[18O]O+  2.749e-020  2.522e-020   -19.561   -19.598    -0.037     (0)  
-   Ca[14C]O2[18O]  4.521e-021  4.528e-021   -20.345   -20.344     0.001     (0)  
-   H[14C][18O]O[18O]-  2.597e-021  2.376e-021   -20.586   -20.624    -0.039     (0)  
-   H[14C]O[18O]2-  2.597e-021  2.376e-021   -20.586   -20.624    -0.039     (0)  
-   H[14C][18O]2O-  2.597e-021  2.376e-021   -20.586   -20.624    -0.039     (0)  
-   [14C]O2[18O]-2  2.319e-021  1.625e-021   -20.635   -20.789    -0.155     (0)  
-[18O](-2)    1.109e-001
-   H2[18O]        1.108e-001  1.991e-003    -0.955    -2.701    -1.746     (0)  
-   HCO2[18O]-     9.384e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   HC[18O]O2-     9.384e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-     9.384e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   CO[18O]        4.141e-006  4.148e-006    -5.383    -5.382     0.001     (0)  
-   CaHCO2[18O]+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-[18O](0)     3.062e-016
-   O[18O]         3.056e-016  3.061e-016   -15.515   -15.514     0.001     (0)  
-   [18O]2         3.049e-019  3.054e-019   -18.516   -18.515     0.001     (0)  
-
-------------------------------Saturation indices-------------------------------
-
-	Phase               SI   log IAP   log K(298 K,   1 atm)
-
-	[13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
-	[13C]H4(g)     -123.64   -126.50   -2.86  [13C]H4
-	[13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
-	[13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
-	[14C][18O]2(g)  -19.76    -21.27   -1.50  [14C][18O]2
-	[14C]H4(g)     -134.55   -137.41   -2.86  [14C]H4
-	[14C]O2(g)      -14.40    -15.87   -1.47  [14C]O2
-	[14C]O[18O](g)  -16.78    -18.57   -1.79  [14C]O[18O]
-	[18O]2(g)       -16.22    -18.52   -2.29  [18O]2
-	C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
-	Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
-	Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
-	Ca[13C]O3(s)     -1.96      6.24    8.20  Ca[13C]O3
-	Ca[13C]O[18O]2(s)  -6.86      0.84    7.69  Ca[13C]O[18O]2
-	Ca[14C][18O]3(s) -20.93    -12.77    8.15  Ca[14C][18O]3
-	Ca[14C]O2[18O](s) -15.07     -7.37    7.70  Ca[14C]O2[18O]
-	Ca[14C]O3(s)    -12.86     -4.67    8.19  Ca[14C]O3
-	Ca[14C]O[18O]2(s) -17.76    -10.07    7.69  Ca[14C]O[18O]2
-	CaC[18O]3(s)     -8.07      0.09    8.16  CaC[18O]3
-	CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
-	CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
-	Calcite          -0.01     -8.49   -8.48  CaCO3
-	CH4(g)         -121.68   -124.54   -2.86  CH4
-	CO2(g)           -1.53     -3.00   -1.47  CO2
-	CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-	H2(g)           -36.48    -39.63   -3.15  H2
-	H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
-	H2O(g)           -1.51     -0.00    1.51  H2O
-	O2(g)           -10.22    -13.12   -2.89  O2
-	O[18O](g)       -12.92    -15.82   -2.89  O[18O]
-
-
-Reaction step 53.
-
-Using solution 1.	
-Using solid solution assemblage 1.	With [14C]
-Using reaction 1.	
-
-Reaction 1.	
-
-	 5.000e-004 moles of the following reaction have been added:
-
-	                 Relative
-	Reactant            moles
-
-	CaCO2[18O](s)        0.00608
-	CaCO[18O]2(s)        0.00001
-	CaC[18O]3(s)         0.00000
-	Ca[13C]O2[18O](s)      0.00007
-	Ca[13C]O3(s)         0.01101
-	Ca[13C]O[18O]2(s)      0.00000
-	Ca[13C][18O]3(s)      0.00000
-	Calcite              0.98283
-
-	                 Relative
-	Element             moles
-	C                    0.98893
-	Ca                   1.00000
-	O                    2.99384
-	[13C]                0.01108
-	[18O]                0.00618
-
-----------------------------------User print-----------------------------------
-
-Calcite added:            53  2.6500e-002  5.0000e-004 
-
---------------------------------Solid solutions--------------------------------
-
-
-Solid solution                Component        Moles  Delta moles   Mole fract
-
-Calcite                                    2.41e-002
-                                Calcite    2.36e-002    4.91e-004    9.83e-001
-                          CaCO2[18O](s)    1.46e-004    3.03e-006    6.05e-003
-                          CaCO[18O]2(s)    2.99e-007    6.21e-009    1.24e-005
-                           CaC[18O]3(s)    2.04e-010    4.25e-012    8.50e-009
-                           Ca[13C]O3(s)    2.64e-004    5.50e-006    1.10e-002
-                      Ca[13C]O2[18O](s)    1.63e-006    3.39e-008    6.76e-005
-                      Ca[13C]O[18O]2(s)    3.34e-009    6.96e-011    1.39e-007
-                       Ca[13C][18O]3(s)    2.29e-012    4.76e-014    9.50e-011
-                           Ca[14C]O3(s)    3.24e-015    1.34e-017    1.35e-013
-                      Ca[14C]O2[18O](s)    1.99e-017    8.24e-020    8.29e-016
-                      Ca[14C]O[18O]2(s)    4.09e-020    1.69e-022    1.70e-018
-                       Ca[14C][18O]3(s)    2.80e-023    1.16e-025    1.16e-021
-
---------------------------------Isotope Ratios---------------------------------
-
-            Isotope Ratio	       Ratio	    Input Units
-
-     R(18O)              	1.99520e-003	        -4.9889  permil    
-     R(13C)              	1.11375e-002	        -3.8151  permil    
-     R(14C)              	1.35987e-013	         11.565  pmc       
-     R(18O) H2O(l)       	1.99519e-003	        -4.9904  permil    
-     R(18O) OH-          	1.92123e-003	        -41.878  permil    
-     R(18O) H3O+         	2.04133e-003	         18.018  permil    
-     R(18O) O2(aq)       	1.99519e-003	        -4.9904  permil    
-     R(13C) CO2(aq)      	1.10578e-002	        -10.944  permil    
-     R(14C) CO2(aq)      	1.34046e-013	           11.4  pmc       
-     R(18O) CO2(aq)      	2.07916e-003	         36.884  permil    
-     R(18O) HCO3-        	1.99519e-003	        -4.9904  permil    
-     R(13C) HCO3-        	1.11540e-002	        -2.3397  permil    
-     R(14C) HCO3-        	1.36389e-013	         11.599  pmc       
-     R(18O) CO3-2        	1.99519e-003	        -4.9904  permil    
-     R(13C) CO3-2        	1.11380e-002	        -3.7714  permil    
-     R(14C) CO3-2        	1.35998e-013	         11.566  pmc       
-     R(18O) Calcite      	2.05263e-003	         23.656  permil    
-     R(13C) Calcite      	1.11761e-002	       -0.36369  permil    
-     R(14C) Calcite      	1.36930e-013	         11.645  pmc       
-
---------------------------------Isotope Alphas---------------------------------
-
-                                                              1000ln(Alpha)
-                                                         ----------------------
-     Isotope Ratio                   Solution alpha      Solution        25.0 C
-
-Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
-Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
-Alpha 18O O2(aq)/H2O(l)                           1  -2.2775e-009             0
-Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1  -2.4425e-012             0
-Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
-Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1   -1.648e-009             0
-Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
-Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
-Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
-Alpha 13C Calcite/CO2(aq)                    1.0107        10.641        10.641
-Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	C                5.840e-003  5.823e-003
-	Ca               2.451e-003  2.444e-003
-	[13C]            6.504e-005  6.485e-005
-	[14C]            7.942e-016  7.918e-016
-	[18O]            1.109e-001  1.106e-001
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   6.989      Charge balance
-                                       pe  =  11.213      Adjusted to redox equilibrium
-                        Activity of water  =   0.998
-                           Ionic strength  =  7.138e-003
-                       Mass of water (kg)  =  9.971e-001
-                 Total alkalinity (eq/kg)  =  4.902e-003
-                       Total CO2 (mol/kg)  =  5.840e-003
-                      Temperature (deg C)  =  25.00
-                  Electrical balance (eq)  = -4.790e-015
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =   9
-                                  Total H  = 1.110126e+002
-                                  Total O  = 5.540996e+001
-
-----------------------------Distribution of species----------------------------
-
-                                               Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
-
-   H3O+           1.111e-007  1.027e-007    -6.954    -6.989    -0.034     (0)  
-   OH-            1.063e-007  9.713e-008    -6.973    -7.013    -0.039     (0)  
-   H2O            5.556e+001  9.980e-001     1.745    -0.001     0.000     18.07
-C(-4)        0.000e+000
-   CH4            0.000e+000  0.000e+000  -124.213  -124.212     0.001     (0)  
-C(4)         5.840e-003
-   HCO3-          4.704e-003  4.303e-003    -2.328    -2.366    -0.039     (0)  
-   CO2            9.958e-004  9.974e-004    -3.002    -3.001     0.001     (0)  
-   CaHCO3+        9.932e-005  9.111e-005    -4.003    -4.040    -0.037     (0)  
-   HC[18O]O2-     9.384e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-     9.384e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   HCO2[18O]-     9.384e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   CaCO3          5.461e-006  5.470e-006    -5.263    -5.262     0.001     (0)  
-   CO[18O]        4.141e-006  4.148e-006    -5.383    -5.382     0.001     (0)  
-   CO3-2          2.801e-006  1.962e-006    -5.553    -5.707    -0.155     (0)  
-   CaHCO2[18O]+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaCO2[18O]     3.268e-008  3.274e-008    -7.486    -7.485     0.001     (0)  
-   HC[18O]O[18O]-  1.872e-008  1.713e-008    -7.728    -7.766    -0.039     (0)  
-   HCO[18O]2-     1.872e-008  1.713e-008    -7.728    -7.766    -0.039     (0)  
-   HC[18O]2O-     1.872e-008  1.713e-008    -7.728    -7.766    -0.039     (0)  
-   CO2[18O]-2     1.677e-008  1.175e-008    -7.776    -7.930    -0.155     (0)  
-Ca           2.451e-003
-   Ca+2           2.345e-003  1.659e-003    -2.630    -2.780    -0.150     (0)  
-   CaHCO3+        9.932e-005  9.111e-005    -4.003    -4.040    -0.037     (0)  
-   CaCO3          5.461e-006  5.470e-006    -5.263    -5.262     0.001     (0)  
-   CaH[13C]O3+    1.108e-006  1.016e-006    -5.956    -5.993    -0.037     (0)  
-   CaHCO2[18O]+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   Ca[13C]O3      6.082e-008  6.092e-008    -7.216    -7.215     0.001     (0)  
-   CaCO2[18O]     3.268e-008  3.274e-008    -7.486    -7.485     0.001     (0)  
-H(0)         5.617e-040
-   H2             2.808e-040  2.813e-040   -39.552   -39.551     0.001     (0)  
-O(0)         1.052e-013
-   O2             5.238e-014  5.247e-014   -13.281   -13.280     0.001     (0)  
-   O[18O]         2.090e-016  2.094e-016   -15.680   -15.679     0.001     (0)  
-[13C](-4)    0.000e+000
-   [13C]H4        0.000e+000  0.000e+000  -126.169  -126.169     0.001     (0)  
-[13C](4)     6.504e-005
-   H[13C]O3-      5.246e-005  4.800e-005    -4.280    -4.319    -0.039     (0)  
-   [13C]O2        1.101e-005  1.103e-005    -4.958    -4.957     0.001     (0)  
-   CaH[13C]O3+    1.108e-006  1.016e-006    -5.956    -5.993    -0.037     (0)  
-   H[13C][18O]O2-  1.047e-007  9.576e-008    -6.980    -7.019    -0.039     (0)  
-   H[13C]O[18O]O-  1.047e-007  9.576e-008    -6.980    -7.019    -0.039     (0)  
-   H[13C]O2[18O]-  1.047e-007  9.576e-008    -6.980    -7.019    -0.039     (0)  
-   Ca[13C]O3      6.082e-008  6.092e-008    -7.216    -7.215     0.001     (0)  
-   [13C]O[18O]    4.579e-008  4.586e-008    -7.339    -7.339     0.001     (0)  
-   [13C]O3-2      3.120e-008  2.186e-008    -7.506    -7.660    -0.155     (0)  
-   CaH[13C][18O]O2+  2.210e-009  2.028e-009    -8.656    -8.693    -0.037     (0)  
-   CaH[13C]O2[18O]+  2.210e-009  2.028e-009    -8.656    -8.693    -0.037     (0)  
-   CaH[13C]O[18O]O+  2.210e-009  2.028e-009    -8.656    -8.693    -0.037     (0)  
-   Ca[13C]O2[18O]  3.640e-010  3.646e-010    -9.439    -9.438     0.001     (0)  
-   H[13C][18O]O[18O]-  2.088e-010  1.911e-010    -9.680    -9.719    -0.039     (0)  
-   H[13C][18O]2O-  2.088e-010  1.911e-010    -9.680    -9.719    -0.039     (0)  
-   H[13C]O[18O]2-  2.088e-010  1.911e-010    -9.680    -9.719    -0.039     (0)  
-   [13C]O2[18O]-2  1.867e-010  1.308e-010    -9.729    -9.883    -0.155     (0)  
-[14C](-4)    0.000e+000
-   [14C]H4        0.000e+000  0.000e+000  -137.086  -137.085     0.001     (0)  
-[14C](4)     7.942e-016
-   H[14C]O3-      6.415e-016  5.869e-016   -15.193   -15.231    -0.039     (0)  
-   [14C]O2        1.335e-016  1.337e-016   -15.875   -15.874     0.001     (0)  
-   CaH[14C]O3+    1.355e-017  1.243e-017   -16.868   -16.906    -0.037     (0)  
-   H[14C][18O]O2-  1.280e-018  1.171e-018   -17.893   -17.931    -0.039     (0)  
-   H[14C]O[18O]O-  1.280e-018  1.171e-018   -17.893   -17.931    -0.039     (0)  
-   H[14C]O2[18O]-  1.280e-018  1.171e-018   -17.893   -17.931    -0.039     (0)  
-   Ca[14C]O3      7.426e-019  7.439e-019   -18.129   -18.129     0.001     (0)  
-   [14C]O[18O]    5.551e-019  5.560e-019   -18.256   -18.255     0.001     (0)  
-   [14C]O3-2      3.810e-019  2.669e-019   -18.419   -18.574    -0.155     (0)  
-   CaH[14C]O2[18O]+  2.703e-020  2.479e-020   -19.568   -19.606    -0.037     (0)  
-   CaH[14C][18O]O2+  2.703e-020  2.479e-020   -19.568   -19.606    -0.037     (0)  
-   CaH[14C]O[18O]O+  2.703e-020  2.479e-020   -19.568   -19.606    -0.037     (0)  
-   Ca[14C]O2[18O]  4.445e-021  4.452e-021   -20.352   -20.351     0.001     (0)  
-   H[14C]O[18O]2-  2.554e-021  2.336e-021   -20.593   -20.631    -0.039     (0)  
-   H[14C][18O]2O-  2.554e-021  2.336e-021   -20.593   -20.631    -0.039     (0)  
-   H[14C][18O]O[18O]-  2.554e-021  2.336e-021   -20.593   -20.631    -0.039     (0)  
-   [14C]O2[18O]-2  2.280e-021  1.597e-021   -20.642   -20.797    -0.155     (0)  
-[18O](-2)    1.109e-001
-   H2[18O]        1.108e-001  1.991e-003    -0.955    -2.701    -1.746     (0)  
-   HCO2[18O]-     9.384e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   HC[18O]O2-     9.384e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-     9.384e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   CO[18O]        4.141e-006  4.148e-006    -5.383    -5.382     0.001     (0)  
-   CaHCO2[18O]+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-[18O](0)     2.095e-016
-   O[18O]         2.090e-016  2.094e-016   -15.680   -15.679     0.001     (0)  
-   [18O]2         2.085e-019  2.089e-019   -18.681   -18.680     0.001     (0)  
-
-------------------------------Saturation indices-------------------------------
-
-	Phase               SI   log IAP   log K(298 K,   1 atm)
-
-	[13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
-	[13C]H4(g)     -123.31   -126.17   -2.86  [13C]H4
-	[13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
-	[13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
-	[14C][18O]2(g)  -19.77    -21.27   -1.50  [14C][18O]2
-	[14C]H4(g)     -134.23   -137.09   -2.86  [14C]H4
-	[14C]O2(g)      -14.41    -15.87   -1.47  [14C]O2
-	[14C]O[18O](g)  -16.79    -18.57   -1.79  [14C]O[18O]
-	[18O]2(g)       -16.39    -18.68   -2.29  [18O]2
-	C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
-	Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
-	Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
-	Ca[13C]O3(s)     -1.96      6.24    8.20  Ca[13C]O3
-	Ca[13C]O[18O]2(s)  -6.86      0.84    7.69  Ca[13C]O[18O]2
-	Ca[14C][18O]3(s) -20.93    -12.78    8.15  Ca[14C][18O]3
-	Ca[14C]O2[18O](s) -15.08     -7.38    7.70  Ca[14C]O2[18O]
-	Ca[14C]O3(s)    -12.87     -4.68    8.19  Ca[14C]O3
-	Ca[14C]O[18O]2(s) -17.77    -10.08    7.69  Ca[14C]O[18O]2
-	CaC[18O]3(s)     -8.07      0.09    8.16  CaC[18O]3
-	CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
-	CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
-	Calcite          -0.01     -8.49   -8.48  CaCO3
-	CH4(g)         -121.35   -124.21   -2.86  CH4
-	CO2(g)           -1.53     -3.00   -1.47  CO2
-	CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-	H2(g)           -36.40    -39.55   -3.15  H2
-	H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
-	H2O(g)           -1.51     -0.00    1.51  H2O
-	O2(g)           -10.39    -13.28   -2.89  O2
-	O[18O](g)       -13.09    -15.98   -2.89  O[18O]
-
-
-Reaction step 54.
-
-Using solution 1.	
-Using solid solution assemblage 1.	With [14C]
-Using reaction 1.	
-
-Reaction 1.	
-
-	 5.000e-004 moles of the following reaction have been added:
-
-	                 Relative
-	Reactant            moles
-
-	CaCO2[18O](s)        0.00608
-	CaCO[18O]2(s)        0.00001
-	CaC[18O]3(s)         0.00000
-	Ca[13C]O2[18O](s)      0.00007
-	Ca[13C]O3(s)         0.01101
-	Ca[13C]O[18O]2(s)      0.00000
-	Ca[13C][18O]3(s)      0.00000
-	Calcite              0.98283
-
-	                 Relative
-	Element             moles
-	C                    0.98893
-	Ca                   1.00000
-	O                    2.99384
-	[13C]                0.01108
-	[18O]                0.00618
-
-----------------------------------User print-----------------------------------
-
-Calcite added:            54  2.7000e-002  5.0000e-004 
-
---------------------------------Solid solutions--------------------------------
-
-
-Solid solution                Component        Moles  Delta moles   Mole fract
-
-Calcite                                    2.46e-002
-                                Calcite    2.41e-002    4.91e-004    9.83e-001
-                          CaCO2[18O](s)    1.49e-004    3.03e-006    6.05e-003
-                          CaCO[18O]2(s)    3.05e-007    6.21e-009    1.24e-005
-                           CaC[18O]3(s)    2.09e-010    4.25e-012    8.50e-009
-                           Ca[13C]O3(s)    2.70e-004    5.50e-006    1.10e-002
-                      Ca[13C]O2[18O](s)    1.66e-006    3.39e-008    6.76e-005
-                      Ca[13C]O[18O]2(s)    3.41e-009    6.96e-011    1.39e-007
-                       Ca[13C][18O]3(s)    2.33e-012    4.76e-014    9.50e-011
-                           Ca[14C]O3(s)    3.25e-015    1.29e-017    1.32e-013
-                      Ca[14C]O2[18O](s)    2.00e-017    7.97e-020    8.15e-016
-                      Ca[14C]O[18O]2(s)    4.11e-020    1.64e-022    1.67e-018
-                       Ca[14C][18O]3(s)    2.81e-023    1.12e-025    1.14e-021
-
---------------------------------Isotope Ratios---------------------------------
-
-            Isotope Ratio	       Ratio	    Input Units
-
-     R(18O)              	1.99520e-003	        -4.9887  permil    
-     R(13C)              	1.11380e-002	        -3.7752  permil    
-     R(14C)              	1.33751e-013	         11.374  pmc       
-     R(18O) H2O(l)       	1.99519e-003	        -4.9903  permil    
-     R(18O) OH-          	1.92123e-003	        -41.878  permil    
-     R(18O) H3O+         	2.04133e-003	         18.018  permil    
-     R(18O) O2(aq)       	1.99519e-003	        -4.9903  permil    
-     R(13C) CO2(aq)      	1.10583e-002	        -10.905  permil    
-     R(14C) CO2(aq)      	1.31842e-013	         11.212  pmc       
-     R(18O) CO2(aq)      	2.07916e-003	         36.884  permil    
-     R(18O) HCO3-        	1.99519e-003	        -4.9903  permil    
-     R(13C) HCO3-        	1.11545e-002	        -2.2998  permil    
-     R(14C) HCO3-        	1.34146e-013	         11.408  pmc       
-     R(18O) CO3-2        	1.99519e-003	        -4.9903  permil    
-     R(13C) CO3-2        	1.11385e-002	        -3.7315  permil    
-     R(14C) CO3-2        	1.33761e-013	         11.375  pmc       
-     R(18O) Calcite      	2.05264e-003	         23.656  permil    
-     R(13C) Calcite      	1.11766e-002	       -0.32366  permil    
-     R(14C) Calcite      	1.34678e-013	         11.453  pmc       
-
---------------------------------Isotope Alphas---------------------------------
-
-                                                              1000ln(Alpha)
-                                                         ----------------------
-     Isotope Ratio                   Solution alpha      Solution        25.0 C
-
-Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
-Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
-Alpha 18O O2(aq)/H2O(l)                           1  -2.2482e-009             0
-Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1  -1.9984e-012             0
-Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
-Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1  -1.6832e-009             0
-Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
-Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
-Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
-Alpha 13C Calcite/CO2(aq)                    1.0107        10.641        10.641
-Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	C                5.840e-003  5.823e-003
-	Ca               2.451e-003  2.444e-003
-	[13C]            6.505e-005  6.486e-005
-	[14C]            7.811e-016  7.788e-016
-	[18O]            1.109e-001  1.106e-001
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   6.989      Charge balance
-                                       pe  =  11.244      Adjusted to redox equilibrium
-                        Activity of water  =   0.998
-                           Ionic strength  =  7.138e-003
-                       Mass of water (kg)  =  9.971e-001
-                 Total alkalinity (eq/kg)  =  4.902e-003
-                       Total CO2 (mol/kg)  =  5.840e-003
-                      Temperature (deg C)  =  25.00
-                  Electrical balance (eq)  = -4.795e-015
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  16
-                                  Total H  = 1.110126e+002
-                                  Total O  = 5.540996e+001
-
-----------------------------Distribution of species----------------------------
-
-                                               Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
-
-   H3O+           1.111e-007  1.027e-007    -6.954    -6.989    -0.034     (0)  
-   OH-            1.063e-007  9.713e-008    -6.973    -7.013    -0.039     (0)  
-   H2O            5.556e+001  9.980e-001     1.745    -0.001     0.000     18.07
-C(-4)        0.000e+000
-   CH4            0.000e+000  0.000e+000  -124.462  -124.461     0.001     (0)  
-C(4)         5.840e-003
-   HCO3-          4.704e-003  4.303e-003    -2.328    -2.366    -0.039     (0)  
-   CO2            9.958e-004  9.974e-004    -3.002    -3.001     0.001     (0)  
-   CaHCO3+        9.932e-005  9.111e-005    -4.003    -4.040    -0.037     (0)  
-   HCO[18O]O-     9.384e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   HCO2[18O]-     9.384e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   HC[18O]O2-     9.384e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   CaCO3          5.461e-006  5.470e-006    -5.263    -5.262     0.001     (0)  
-   CO[18O]        4.141e-006  4.148e-006    -5.383    -5.382     0.001     (0)  
-   CO3-2          2.801e-006  1.962e-006    -5.553    -5.707    -0.155     (0)  
-   CaHCO2[18O]+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaCO2[18O]     3.268e-008  3.274e-008    -7.486    -7.485     0.001     (0)  
-   HC[18O]O[18O]-  1.872e-008  1.713e-008    -7.728    -7.766    -0.039     (0)  
-   HCO[18O]2-     1.872e-008  1.713e-008    -7.728    -7.766    -0.039     (0)  
-   HC[18O]2O-     1.872e-008  1.713e-008    -7.728    -7.766    -0.039     (0)  
-   CO2[18O]-2     1.677e-008  1.175e-008    -7.776    -7.930    -0.155     (0)  
-Ca           2.451e-003
-   Ca+2           2.345e-003  1.659e-003    -2.630    -2.780    -0.150     (0)  
-   CaHCO3+        9.932e-005  9.111e-005    -4.003    -4.040    -0.037     (0)  
-   CaCO3          5.461e-006  5.470e-006    -5.263    -5.262     0.001     (0)  
-   CaH[13C]O3+    1.108e-006  1.016e-006    -5.955    -5.993    -0.037     (0)  
-   CaHCO2[18O]+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   Ca[13C]O3      6.082e-008  6.092e-008    -7.216    -7.215     0.001     (0)  
-   CaCO2[18O]     3.268e-008  3.274e-008    -7.486    -7.485     0.001     (0)  
-H(0)         4.868e-040
-   H2             2.434e-040  2.438e-040   -39.614   -39.613     0.001     (0)  
-O(0)         1.400e-013
-   O2             6.974e-014  6.986e-014   -13.157   -13.156     0.001     (0)  
-   O[18O]         2.783e-016  2.788e-016   -15.555   -15.555     0.001     (0)  
-[13C](-4)    0.000e+000
-   [13C]H4        0.000e+000  0.000e+000  -126.418  -126.417     0.001     (0)  
-[13C](4)     6.505e-005
-   H[13C]O3-      5.247e-005  4.800e-005    -4.280    -4.319    -0.039     (0)  
-   [13C]O2        1.101e-005  1.103e-005    -4.958    -4.957     0.001     (0)  
-   CaH[13C]O3+    1.108e-006  1.016e-006    -5.955    -5.993    -0.037     (0)  
-   H[13C]O[18O]O-  1.047e-007  9.577e-008    -6.980    -7.019    -0.039     (0)  
-   H[13C]O2[18O]-  1.047e-007  9.577e-008    -6.980    -7.019    -0.039     (0)  
-   H[13C][18O]O2-  1.047e-007  9.577e-008    -6.980    -7.019    -0.039     (0)  
-   Ca[13C]O3      6.082e-008  6.092e-008    -7.216    -7.215     0.001     (0)  
-   [13C]O[18O]    4.579e-008  4.587e-008    -7.339    -7.339     0.001     (0)  
-   [13C]O3-2      3.120e-008  2.186e-008    -7.506    -7.660    -0.155     (0)  
-   CaH[13C]O2[18O]+  2.210e-009  2.028e-009    -8.656    -8.693    -0.037     (0)  
-   CaH[13C]O[18O]O+  2.210e-009  2.028e-009    -8.656    -8.693    -0.037     (0)  
-   CaH[13C][18O]O2+  2.210e-009  2.028e-009    -8.656    -8.693    -0.037     (0)  
-   Ca[13C]O2[18O]  3.641e-010  3.647e-010    -9.439    -9.438     0.001     (0)  
-   H[13C][18O]O[18O]-  2.089e-010  1.911e-010    -9.680    -9.719    -0.039     (0)  
-   H[13C][18O]2O-  2.089e-010  1.911e-010    -9.680    -9.719    -0.039     (0)  
-   H[13C]O[18O]2-  2.089e-010  1.911e-010    -9.680    -9.719    -0.039     (0)  
-   [13C]O2[18O]-2  1.868e-010  1.308e-010    -9.729    -9.883    -0.155     (0)  
-[14C](-4)    0.000e+000
-   [14C]H4        0.000e+000  0.000e+000  -137.342  -137.341     0.001     (0)  
-[14C](4)     7.811e-016
-   H[14C]O3-      6.310e-016  5.772e-016   -15.200   -15.239    -0.039     (0)  
-   [14C]O2        1.313e-016  1.315e-016   -15.882   -15.881     0.001     (0)  
-   CaH[14C]O3+    1.332e-017  1.222e-017   -16.875   -16.913    -0.037     (0)  
-   H[14C][18O]O2-  1.259e-018  1.152e-018   -17.900   -17.939    -0.039     (0)  
-   H[14C]O[18O]O-  1.259e-018  1.152e-018   -17.900   -17.939    -0.039     (0)  
-   H[14C]O2[18O]-  1.259e-018  1.152e-018   -17.900   -17.939    -0.039     (0)  
-   Ca[14C]O3      7.304e-019  7.316e-019   -18.136   -18.136     0.001     (0)  
-   [14C]O[18O]    5.459e-019  5.468e-019   -18.263   -18.262     0.001     (0)  
-   [14C]O3-2      3.747e-019  2.625e-019   -18.426   -18.581    -0.155     (0)  
-   CaH[14C]O2[18O]+  2.658e-020  2.439e-020   -19.575   -19.613    -0.037     (0)  
-   CaH[14C][18O]O2+  2.658e-020  2.439e-020   -19.575   -19.613    -0.037     (0)  
-   CaH[14C]O[18O]O+  2.658e-020  2.439e-020   -19.575   -19.613    -0.037     (0)  
-   Ca[14C]O2[18O]  4.372e-021  4.379e-021   -20.359   -20.359     0.001     (0)  
-   H[14C][18O]2O-  2.512e-021  2.298e-021   -20.600   -20.639    -0.039     (0)  
-   H[14C][18O]O[18O]-  2.512e-021  2.298e-021   -20.600   -20.639    -0.039     (0)  
-   H[14C]O[18O]2-  2.512e-021  2.298e-021   -20.600   -20.639    -0.039     (0)  
-   [14C]O2[18O]-2  2.243e-021  1.571e-021   -20.649   -20.804    -0.155     (0)  
-[18O](-2)    1.109e-001
-   H2[18O]        1.108e-001  1.991e-003    -0.955    -2.701    -1.746     (0)  
-   HCO2[18O]-     9.384e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   HC[18O]O2-     9.384e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-     9.384e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   CO[18O]        4.141e-006  4.148e-006    -5.383    -5.382     0.001     (0)  
-   CaHCO2[18O]+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-[18O](0)     2.789e-016
-   O[18O]         2.783e-016  2.788e-016   -15.555   -15.555     0.001     (0)  
-   [18O]2         2.776e-019  2.781e-019   -18.557   -18.556     0.001     (0)  
-
-------------------------------Saturation indices-------------------------------
-
-	Phase               SI   log IAP   log K(298 K,   1 atm)
-
-	[13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
-	[13C]H4(g)     -123.56   -126.42   -2.86  [13C]H4
-	[13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
-	[13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
-	[14C][18O]2(g)  -19.78    -21.28   -1.50  [14C][18O]2
-	[14C]H4(g)     -134.48   -137.34   -2.86  [14C]H4
-	[14C]O2(g)      -14.41    -15.88   -1.47  [14C]O2
-	[14C]O[18O](g)  -16.79    -18.58   -1.79  [14C]O[18O]
-	[18O]2(g)       -16.27    -18.56   -2.29  [18O]2
-	C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
-	Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
-	Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
-	Ca[13C]O3(s)     -1.96      6.24    8.20  Ca[13C]O3
-	Ca[13C]O[18O]2(s)  -6.86      0.84    7.69  Ca[13C]O[18O]2
-	Ca[14C][18O]3(s) -20.94    -12.79    8.15  Ca[14C][18O]3
-	Ca[14C]O2[18O](s) -15.09     -7.39    7.70  Ca[14C]O2[18O]
-	Ca[14C]O3(s)    -12.88     -4.69    8.19  Ca[14C]O3
-	Ca[14C]O[18O]2(s) -17.78    -10.09    7.69  Ca[14C]O[18O]2
-	CaC[18O]3(s)     -8.07      0.09    8.16  CaC[18O]3
-	CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
-	CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
-	Calcite          -0.01     -8.49   -8.48  CaCO3
-	CH4(g)         -121.60   -124.46   -2.86  CH4
-	CO2(g)           -1.53     -3.00   -1.47  CO2
-	CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-	H2(g)           -36.46    -39.61   -3.15  H2
-	H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
-	H2O(g)           -1.51     -0.00    1.51  H2O
-	O2(g)           -10.26    -13.16   -2.89  O2
-	O[18O](g)       -12.96    -15.86   -2.89  O[18O]
-
-
-Reaction step 55.
-
-Using solution 1.	
-Using solid solution assemblage 1.	With [14C]
-Using reaction 1.	
-
-Reaction 1.	
-
-	 5.000e-004 moles of the following reaction have been added:
-
-	                 Relative
-	Reactant            moles
-
-	CaCO2[18O](s)        0.00608
-	CaCO[18O]2(s)        0.00001
-	CaC[18O]3(s)         0.00000
-	Ca[13C]O2[18O](s)      0.00007
-	Ca[13C]O3(s)         0.01101
-	Ca[13C]O[18O]2(s)      0.00000
-	Ca[13C][18O]3(s)      0.00000
-	Calcite              0.98283
-
-	                 Relative
-	Element             moles
-	C                    0.98893
-	Ca                   1.00000
-	O                    2.99384
-	[13C]                0.01108
-	[18O]                0.00618
-
-----------------------------------User print-----------------------------------
-
-Calcite added:            55  2.7500e-002  5.0000e-004 
-
---------------------------------Solid solutions--------------------------------
-
-
-Solid solution                Component        Moles  Delta moles   Mole fract
-
-Calcite                                    2.51e-002
-                                Calcite    2.46e-002    4.91e-004    9.83e-001
-                          CaCO2[18O](s)    1.52e-004    3.03e-006    6.05e-003
-                          CaCO[18O]2(s)    3.11e-007    6.21e-009    1.24e-005
-                           CaC[18O]3(s)    2.13e-010    4.25e-012    8.50e-009
-                           Ca[13C]O3(s)    2.75e-004    5.50e-006    1.10e-002
-                      Ca[13C]O2[18O](s)    1.70e-006    3.39e-008    6.76e-005
-                      Ca[13C]O[18O]2(s)    3.48e-009    6.96e-011    1.39e-007
-                       Ca[13C][18O]3(s)    2.38e-012    4.76e-014    9.50e-011
-                           Ca[14C]O3(s)    3.26e-015    1.25e-017    1.30e-013
-                      Ca[14C]O2[18O](s)    2.01e-017    7.71e-020    8.02e-016
-                      Ca[14C]O[18O]2(s)    4.12e-020    1.58e-022    1.65e-018
-                       Ca[14C][18O]3(s)    2.82e-023    1.08e-025    1.13e-021
-
---------------------------------Isotope Ratios---------------------------------
-
-            Isotope Ratio	       Ratio	    Input Units
-
-     R(18O)              	1.99520e-003	        -4.9886  permil    
-     R(13C)              	1.11384e-002	        -3.7366  permil    
-     R(14C)              	1.31587e-013	          11.19  pmc       
-     R(18O) H2O(l)       	1.99519e-003	        -4.9901  permil    
-     R(18O) OH-          	1.92123e-003	        -41.877  permil    
-     R(18O) H3O+         	2.04133e-003	         18.018  permil    
-     R(18O) O2(aq)       	1.99519e-003	        -4.9901  permil    
-     R(13C) CO2(aq)      	1.10587e-002	        -10.866  permil    
-     R(14C) CO2(aq)      	1.29709e-013	         11.031  pmc       
-     R(18O) CO2(aq)      	2.07916e-003	         36.884  permil    
-     R(18O) HCO3-        	1.99519e-003	        -4.9901  permil    
-     R(13C) HCO3-        	1.11549e-002	        -2.2611  permil    
-     R(14C) HCO3-        	1.31975e-013	         11.223  pmc       
-     R(18O) CO3-2        	1.99519e-003	        -4.9901  permil    
-     R(13C) CO3-2        	1.11389e-002	        -3.6929  permil    
-     R(14C) CO3-2        	1.31597e-013	         11.191  pmc       
-     R(18O) Calcite      	2.05264e-003	         23.656  permil    
-     R(13C) Calcite      	1.11770e-002	       -0.28493  permil    
-     R(14C) Calcite      	1.32499e-013	         11.268  pmc       
-
---------------------------------Isotope Alphas---------------------------------
-
-                                                              1000ln(Alpha)
-                                                         ----------------------
-     Isotope Ratio                   Solution alpha      Solution        25.0 C
-
-Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
-Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
-Alpha 18O O2(aq)/H2O(l)                           1  -2.2362e-009             0
-Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1  -6.7724e-012             0
-Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
-Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1  -1.6489e-009             0
-Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
-Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
-Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
-Alpha 13C Calcite/CO2(aq)                    1.0107        10.641        10.641
-Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	C                5.840e-003  5.823e-003
-	Ca               2.451e-003  2.444e-003
-	[13C]            6.505e-005  6.486e-005
-	[14C]            7.685e-016  7.662e-016
-	[18O]            1.109e-001  1.106e-001
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   6.989      Charge balance
-                                       pe  =  11.214      Adjusted to redox equilibrium
-                        Activity of water  =   0.998
-                           Ionic strength  =  7.138e-003
-                       Mass of water (kg)  =  9.971e-001
-                 Total alkalinity (eq/kg)  =  4.902e-003
-                       Total CO2 (mol/kg)  =  5.840e-003
-                      Temperature (deg C)  =  25.00
-                  Electrical balance (eq)  = -4.797e-015
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  18
-                                  Total H  = 1.110126e+002
-                                  Total O  = 5.540996e+001
-
-----------------------------Distribution of species----------------------------
-
-                                               Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
-
-   H3O+           1.111e-007  1.027e-007    -6.954    -6.989    -0.034     (0)  
-   OH-            1.063e-007  9.713e-008    -6.973    -7.013    -0.039     (0)  
-   H2O            5.556e+001  9.980e-001     1.745    -0.001     0.000     18.07
-C(-4)        0.000e+000
-   CH4            0.000e+000  0.000e+000  -124.225  -124.224     0.001     (0)  
-C(4)         5.840e-003
-   HCO3-          4.704e-003  4.303e-003    -2.328    -2.366    -0.039     (0)  
-   CO2            9.958e-004  9.974e-004    -3.002    -3.001     0.001     (0)  
-   CaHCO3+        9.932e-005  9.111e-005    -4.003    -4.040    -0.037     (0)  
-   HCO2[18O]-     9.384e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   HC[18O]O2-     9.384e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-     9.384e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   CaCO3          5.461e-006  5.470e-006    -5.263    -5.262     0.001     (0)  
-   CO[18O]        4.141e-006  4.148e-006    -5.383    -5.382     0.001     (0)  
-   CO3-2          2.801e-006  1.962e-006    -5.553    -5.707    -0.155     (0)  
-   CaHCO2[18O]+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaCO2[18O]     3.268e-008  3.274e-008    -7.486    -7.485     0.001     (0)  
-   HC[18O]O[18O]-  1.872e-008  1.713e-008    -7.728    -7.766    -0.039     (0)  
-   HCO[18O]2-     1.872e-008  1.713e-008    -7.728    -7.766    -0.039     (0)  
-   HC[18O]2O-     1.872e-008  1.713e-008    -7.728    -7.766    -0.039     (0)  
-   CO2[18O]-2     1.677e-008  1.175e-008    -7.776    -7.930    -0.155     (0)  
-Ca           2.451e-003
-   Ca+2           2.345e-003  1.659e-003    -2.630    -2.780    -0.150     (0)  
-   CaHCO3+        9.932e-005  9.111e-005    -4.003    -4.040    -0.037     (0)  
-   CaCO3          5.461e-006  5.470e-006    -5.263    -5.262     0.001     (0)  
-   CaH[13C]O3+    1.108e-006  1.016e-006    -5.955    -5.993    -0.037     (0)  
-   CaHCO2[18O]+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   Ca[13C]O3      6.083e-008  6.093e-008    -7.216    -7.215     0.001     (0)  
-   CaCO2[18O]     3.268e-008  3.274e-008    -7.486    -7.485     0.001     (0)  
-H(0)         5.580e-040
-   H2             2.790e-040  2.794e-040   -39.554   -39.554     0.001     (0)  
-O(0)         1.066e-013
-   O2             5.308e-014  5.317e-014   -13.275   -13.274     0.001     (0)  
-   O[18O]         2.118e-016  2.122e-016   -15.674   -15.673     0.001     (0)  
-[13C](-4)    0.000e+000
-   [13C]H4        0.000e+000  0.000e+000  -126.181  -126.180     0.001     (0)  
-[13C](4)     6.505e-005
-   H[13C]O3-      5.247e-005  4.800e-005    -4.280    -4.319    -0.039     (0)  
-   [13C]O2        1.101e-005  1.103e-005    -4.958    -4.957     0.001     (0)  
-   CaH[13C]O3+    1.108e-006  1.016e-006    -5.955    -5.993    -0.037     (0)  
-   H[13C]O2[18O]-  1.047e-007  9.577e-008    -6.980    -7.019    -0.039     (0)  
-   H[13C][18O]O2-  1.047e-007  9.577e-008    -6.980    -7.019    -0.039     (0)  
-   H[13C]O[18O]O-  1.047e-007  9.577e-008    -6.980    -7.019    -0.039     (0)  
-   Ca[13C]O3      6.083e-008  6.093e-008    -7.216    -7.215     0.001     (0)  
-   [13C]O[18O]    4.579e-008  4.587e-008    -7.339    -7.338     0.001     (0)  
-   [13C]O3-2      3.120e-008  2.186e-008    -7.506    -7.660    -0.155     (0)  
-   CaH[13C]O[18O]O+  2.211e-009  2.028e-009    -8.655    -8.693    -0.037     (0)  
-   CaH[13C][18O]O2+  2.211e-009  2.028e-009    -8.655    -8.693    -0.037     (0)  
-   CaH[13C]O2[18O]+  2.211e-009  2.028e-009    -8.655    -8.693    -0.037     (0)  
-   Ca[13C]O2[18O]  3.641e-010  3.647e-010    -9.439    -9.438     0.001     (0)  
-   H[13C][18O]O[18O]-  2.089e-010  1.911e-010    -9.680    -9.719    -0.039     (0)  
-   H[13C][18O]2O-  2.089e-010  1.911e-010    -9.680    -9.719    -0.039     (0)  
-   H[13C]O[18O]2-  2.089e-010  1.911e-010    -9.680    -9.719    -0.039     (0)  
-   [13C]O2[18O]-2  1.868e-010  1.308e-010    -9.729    -9.883    -0.155     (0)  
-[14C](-4)    0.000e+000
-   [14C]H4        0.000e+000  0.000e+000  -137.112  -137.111     0.001     (0)  
-[14C](4)     7.685e-016
-   H[14C]O3-      6.208e-016  5.679e-016   -15.207   -15.246    -0.039     (0)  
-   [14C]O2        1.292e-016  1.294e-016   -15.889   -15.888     0.001     (0)  
-   CaH[14C]O3+    1.311e-017  1.202e-017   -16.882   -16.920    -0.037     (0)  
-   H[14C][18O]O2-  1.239e-018  1.133e-018   -17.907   -17.946    -0.039     (0)  
-   H[14C]O[18O]O-  1.239e-018  1.133e-018   -17.907   -17.946    -0.039     (0)  
-   H[14C]O2[18O]-  1.239e-018  1.133e-018   -17.907   -17.946    -0.039     (0)  
-   Ca[14C]O3      7.186e-019  7.198e-019   -18.144   -18.143     0.001     (0)  
-   [14C]O[18O]    5.371e-019  5.380e-019   -18.270   -18.269     0.001     (0)  
-   [14C]O3-2      3.686e-019  2.582e-019   -18.433   -18.588    -0.155     (0)  
-   CaH[14C]O2[18O]+  2.615e-020  2.399e-020   -19.582   -19.620    -0.037     (0)  
-   CaH[14C][18O]O2+  2.615e-020  2.399e-020   -19.582   -19.620    -0.037     (0)  
-   CaH[14C]O[18O]O+  2.615e-020  2.399e-020   -19.582   -19.620    -0.037     (0)  
-   Ca[14C]O2[18O]  4.301e-021  4.308e-021   -20.366   -20.366     0.001     (0)  
-   H[14C][18O]O[18O]-  2.471e-021  2.261e-021   -20.607   -20.646    -0.039     (0)  
-   H[14C]O[18O]2-  2.471e-021  2.261e-021   -20.607   -20.646    -0.039     (0)  
-   H[14C][18O]2O-  2.471e-021  2.261e-021   -20.607   -20.646    -0.039     (0)  
-   [14C]O2[18O]-2  2.206e-021  1.546e-021   -20.656   -20.811    -0.155     (0)  
-[18O](-2)    1.109e-001
-   H2[18O]        1.108e-001  1.991e-003    -0.955    -2.701    -1.746     (0)  
-   HCO2[18O]-     9.384e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   HC[18O]O2-     9.384e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-     9.384e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   CO[18O]        4.141e-006  4.148e-006    -5.383    -5.382     0.001     (0)  
-   CaHCO2[18O]+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-[18O](0)     2.122e-016
-   O[18O]         2.118e-016  2.122e-016   -15.674   -15.673     0.001     (0)  
-   [18O]2         2.113e-019  2.117e-019   -18.675   -18.674     0.001     (0)  
-
-------------------------------Saturation indices-------------------------------
-
-	Phase               SI   log IAP   log K(298 K,   1 atm)
-
-	[13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
-	[13C]H4(g)     -123.32   -126.18   -2.86  [13C]H4
-	[13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
-	[13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
-	[14C][18O]2(g)  -19.78    -21.29   -1.50  [14C][18O]2
-	[14C]H4(g)     -134.25   -137.11   -2.86  [14C]H4
-	[14C]O2(g)      -14.42    -15.89   -1.47  [14C]O2
-	[14C]O[18O](g)  -16.80    -18.59   -1.79  [14C]O[18O]
-	[18O]2(g)       -16.38    -18.67   -2.29  [18O]2
-	C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
-	Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
-	Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
-	Ca[13C]O3(s)     -1.96      6.24    8.20  Ca[13C]O3
-	Ca[13C]O[18O]2(s)  -6.86      0.84    7.69  Ca[13C]O[18O]2
-	Ca[14C][18O]3(s) -20.95    -12.79    8.15  Ca[14C][18O]3
-	Ca[14C]O2[18O](s) -15.10     -7.39    7.70  Ca[14C]O2[18O]
-	Ca[14C]O3(s)    -12.89     -4.69    8.19  Ca[14C]O3
-	Ca[14C]O[18O]2(s) -17.78    -10.09    7.69  Ca[14C]O[18O]2
-	CaC[18O]3(s)     -8.07      0.09    8.16  CaC[18O]3
-	CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
-	CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
-	Calcite          -0.01     -8.49   -8.48  CaCO3
-	CH4(g)         -121.36   -124.22   -2.86  CH4
-	CO2(g)           -1.53     -3.00   -1.47  CO2
-	CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-	H2(g)           -36.40    -39.55   -3.15  H2
-	H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
-	H2O(g)           -1.51     -0.00    1.51  H2O
-	O2(g)           -10.38    -13.27   -2.89  O2
-	O[18O](g)       -13.08    -15.97   -2.89  O[18O]
-
-
-Reaction step 56.
-
-Using solution 1.	
-Using solid solution assemblage 1.	With [14C]
-Using reaction 1.	
-
-Reaction 1.	
-
-	 5.000e-004 moles of the following reaction have been added:
-
-	                 Relative
-	Reactant            moles
-
-	CaCO2[18O](s)        0.00608
-	CaCO[18O]2(s)        0.00001
-	CaC[18O]3(s)         0.00000
-	Ca[13C]O2[18O](s)      0.00007
-	Ca[13C]O3(s)         0.01101
-	Ca[13C]O[18O]2(s)      0.00000
-	Ca[13C][18O]3(s)      0.00000
-	Calcite              0.98283
-
-	                 Relative
-	Element             moles
-	C                    0.98893
-	Ca                   1.00000
-	O                    2.99384
-	[13C]                0.01108
-	[18O]                0.00618
-
-----------------------------------User print-----------------------------------
-
-Calcite added:            56  2.8000e-002  5.0000e-004 
-
---------------------------------Solid solutions--------------------------------
-
-
-Solid solution                Component        Moles  Delta moles   Mole fract
-
-Calcite                                    2.56e-002
-                                Calcite    2.51e-002    4.91e-004    9.83e-001
-                          CaCO2[18O](s)    1.55e-004    3.03e-006    6.05e-003
-                          CaCO[18O]2(s)    3.17e-007    6.21e-009    1.24e-005
-                           CaC[18O]3(s)    2.17e-010    4.25e-012    8.50e-009
-                           Ca[13C]O3(s)    2.81e-004    5.50e-006    1.10e-002
-                      Ca[13C]O2[18O](s)    1.73e-006    3.39e-008    6.77e-005
-                      Ca[13C]O[18O]2(s)    3.55e-009    6.96e-011    1.39e-007
-                       Ca[13C][18O]3(s)    2.43e-012    4.76e-014    9.50e-011
-                           Ca[14C]O3(s)    3.28e-015    1.21e-017    1.28e-013
-                      Ca[14C]O2[18O](s)    2.02e-017    7.47e-020    7.89e-016
-                      Ca[14C]O[18O]2(s)    4.14e-020    1.53e-022    1.62e-018
-                       Ca[14C][18O]3(s)    2.83e-023    1.05e-025    1.11e-021
-
---------------------------------Isotope Ratios---------------------------------
-
-            Isotope Ratio	       Ratio	    Input Units
-
-     R(18O)              	1.99520e-003	        -4.9885  permil    
-     R(13C)              	1.11388e-002	        -3.6992  permil    
-     R(14C)              	1.29492e-013	         11.012  pmc       
-     R(18O) H2O(l)       	1.99519e-003	          -4.99  permil    
-     R(18O) OH-          	1.92123e-003	        -41.877  permil    
-     R(18O) H3O+         	2.04133e-003	         18.018  permil    
-     R(18O) O2(aq)       	1.99519e-003	          -4.99  permil    
-     R(13C) CO2(aq)      	1.10591e-002	        -10.829  permil    
-     R(14C) CO2(aq)      	1.27644e-013	         10.855  pmc       
-     R(18O) CO2(aq)      	2.07916e-003	         36.884  permil    
-     R(18O) HCO3-        	1.99519e-003	          -4.99  permil    
-     R(13C) HCO3-        	1.11553e-002	        -2.2237  permil    
-     R(14C) HCO3-        	1.29874e-013	         11.045  pmc       
-     R(18O) CO3-2        	1.99519e-003	          -4.99  permil    
-     R(13C) CO3-2        	1.11393e-002	        -3.6556  permil    
-     R(14C) CO3-2        	1.29502e-013	         11.013  pmc       
-     R(18O) Calcite      	2.05264e-003	         23.656  permil    
-     R(13C) Calcite      	1.11774e-002	       -0.24743  permil    
-     R(14C) Calcite      	1.30389e-013	         11.089  pmc       
-
---------------------------------Isotope Alphas---------------------------------
-
-                                                              1000ln(Alpha)
-                                                         ----------------------
-     Isotope Ratio                   Solution alpha      Solution        25.0 C
-
-Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
-Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
-Alpha 18O O2(aq)/H2O(l)                           1  -2.2716e-009             0
-Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1  -4.4409e-013             0
-Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
-Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1  -1.7242e-009             0
-Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
-Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
-Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
-Alpha 13C Calcite/CO2(aq)                    1.0107        10.641        10.641
-Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	C                5.840e-003  5.823e-003
-	Ca               2.451e-003  2.444e-003
-	[13C]            6.505e-005  6.486e-005
-	[14C]            7.562e-016  7.540e-016
-	[18O]            1.109e-001  1.106e-001
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   6.989      Charge balance
-                                       pe  =  11.204      Adjusted to redox equilibrium
-                        Activity of water  =   0.998
-                           Ionic strength  =  7.138e-003
-                       Mass of water (kg)  =  9.971e-001
-                 Total alkalinity (eq/kg)  =  4.902e-003
-                       Total CO2 (mol/kg)  =  5.840e-003
-                      Temperature (deg C)  =  25.00
-                  Electrical balance (eq)  = -4.810e-015
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =   9
-                                  Total H  = 1.110126e+002
-                                  Total O  = 5.540996e+001
-
-----------------------------Distribution of species----------------------------
-
-                                               Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
-
-   H3O+           1.111e-007  1.027e-007    -6.954    -6.989    -0.034     (0)  
-   OH-            1.063e-007  9.713e-008    -6.973    -7.013    -0.039     (0)  
-   H2O            5.556e+001  9.980e-001     1.745    -0.001     0.000     18.07
-C(-4)        0.000e+000
-   CH4            0.000e+000  0.000e+000  -124.142  -124.142     0.001     (0)  
-C(4)         5.840e-003
-   HCO3-          4.704e-003  4.303e-003    -2.328    -2.366    -0.039     (0)  
-   CO2            9.958e-004  9.974e-004    -3.002    -3.001     0.001     (0)  
-   CaHCO3+        9.932e-005  9.111e-005    -4.003    -4.040    -0.037     (0)  
-   HC[18O]O2-     9.384e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-     9.384e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   HCO2[18O]-     9.384e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   CaCO3          5.461e-006  5.470e-006    -5.263    -5.262     0.001     (0)  
-   CO[18O]        4.141e-006  4.148e-006    -5.383    -5.382     0.001     (0)  
-   CO3-2          2.801e-006  1.962e-006    -5.553    -5.707    -0.155     (0)  
-   CaHCO2[18O]+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaCO2[18O]     3.268e-008  3.274e-008    -7.486    -7.485     0.001     (0)  
-   HC[18O]O[18O]-  1.872e-008  1.713e-008    -7.728    -7.766    -0.039     (0)  
-   HCO[18O]2-     1.872e-008  1.713e-008    -7.728    -7.766    -0.039     (0)  
-   HC[18O]2O-     1.872e-008  1.713e-008    -7.728    -7.766    -0.039     (0)  
-   CO2[18O]-2     1.677e-008  1.175e-008    -7.776    -7.930    -0.155     (0)  
-Ca           2.451e-003
-   Ca+2           2.345e-003  1.659e-003    -2.630    -2.780    -0.150     (0)  
-   CaHCO3+        9.932e-005  9.111e-005    -4.003    -4.040    -0.037     (0)  
-   CaCO3          5.461e-006  5.470e-006    -5.263    -5.262     0.001     (0)  
-   CaH[13C]O3+    1.108e-006  1.016e-006    -5.955    -5.993    -0.037     (0)  
-   CaHCO2[18O]+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   Ca[13C]O3      6.083e-008  6.093e-008    -7.216    -7.215     0.001     (0)  
-   CaCO2[18O]     3.268e-008  3.274e-008    -7.486    -7.485     0.001     (0)  
-H(0)         5.851e-040
-   H2             2.925e-040  2.930e-040   -39.534   -39.533     0.001     (0)  
-O(0)         9.694e-014
-   O2             4.828e-014  4.836e-014   -13.316   -13.316     0.001     (0)  
-   O[18O]         1.926e-016  1.930e-016   -15.715   -15.715     0.001     (0)  
-[13C](-4)    0.000e+000
-   [13C]H4        0.000e+000  0.000e+000  -126.099  -126.098     0.001     (0)  
-[13C](4)     6.505e-005
-   H[13C]O3-      5.247e-005  4.800e-005    -4.280    -4.319    -0.039     (0)  
-   [13C]O2        1.101e-005  1.103e-005    -4.958    -4.957     0.001     (0)  
-   CaH[13C]O3+    1.108e-006  1.016e-006    -5.955    -5.993    -0.037     (0)  
-   H[13C][18O]O2-  1.047e-007  9.577e-008    -6.980    -7.019    -0.039     (0)  
-   H[13C]O[18O]O-  1.047e-007  9.577e-008    -6.980    -7.019    -0.039     (0)  
-   H[13C]O2[18O]-  1.047e-007  9.577e-008    -6.980    -7.019    -0.039     (0)  
-   Ca[13C]O3      6.083e-008  6.093e-008    -7.216    -7.215     0.001     (0)  
-   [13C]O[18O]    4.579e-008  4.587e-008    -7.339    -7.338     0.001     (0)  
-   [13C]O3-2      3.120e-008  2.186e-008    -7.506    -7.660    -0.155     (0)  
-   CaH[13C][18O]O2+  2.211e-009  2.028e-009    -8.655    -8.693    -0.037     (0)  
-   CaH[13C]O2[18O]+  2.211e-009  2.028e-009    -8.655    -8.693    -0.037     (0)  
-   CaH[13C]O[18O]O+  2.211e-009  2.028e-009    -8.655    -8.693    -0.037     (0)  
-   Ca[13C]O2[18O]  3.641e-010  3.647e-010    -9.439    -9.438     0.001     (0)  
-   H[13C][18O]O[18O]-  2.089e-010  1.911e-010    -9.680    -9.719    -0.039     (0)  
-   H[13C][18O]2O-  2.089e-010  1.911e-010    -9.680    -9.719    -0.039     (0)  
-   H[13C]O[18O]2-  2.089e-010  1.911e-010    -9.680    -9.719    -0.039     (0)  
-   [13C]O2[18O]-2  1.868e-010  1.308e-010    -9.729    -9.883    -0.155     (0)  
-[14C](-4)    0.000e+000
-   [14C]H4        0.000e+000  0.000e+000  -137.036  -137.036     0.001     (0)  
-[14C](4)     7.562e-016
-   H[14C]O3-      6.109e-016  5.589e-016   -15.214   -15.253    -0.039     (0)  
-   [14C]O2        1.271e-016  1.273e-016   -15.896   -15.895     0.001     (0)  
-   CaH[14C]O3+    1.290e-017  1.183e-017   -16.889   -16.927    -0.037     (0)  
-   H[14C][18O]O2-  1.219e-018  1.115e-018   -17.914   -17.953    -0.039     (0)  
-   H[14C]O[18O]O-  1.219e-018  1.115e-018   -17.914   -17.953    -0.039     (0)  
-   H[14C]O2[18O]-  1.219e-018  1.115e-018   -17.914   -17.953    -0.039     (0)  
-   Ca[14C]O3      7.072e-019  7.083e-019   -18.150   -18.150     0.001     (0)  
-   [14C]O[18O]    5.286e-019  5.294e-019   -18.277   -18.276     0.001     (0)  
-   [14C]O3-2      3.628e-019  2.541e-019   -18.440   -18.595    -0.155     (0)  
-   CaH[14C]O2[18O]+  2.574e-020  2.361e-020   -19.589   -19.627    -0.037     (0)  
-   CaH[14C][18O]O2+  2.574e-020  2.361e-020   -19.589   -19.627    -0.037     (0)  
-   CaH[14C]O[18O]O+  2.574e-020  2.361e-020   -19.589   -19.627    -0.037     (0)  
-   Ca[14C]O2[18O]  4.233e-021  4.240e-021   -20.373   -20.373     0.001     (0)  
-   H[14C]O[18O]2-  2.432e-021  2.225e-021   -20.614   -20.653    -0.039     (0)  
-   H[14C][18O]2O-  2.432e-021  2.225e-021   -20.614   -20.653    -0.039     (0)  
-   H[14C][18O]O[18O]-  2.432e-021  2.225e-021   -20.614   -20.653    -0.039     (0)  
-   [14C]O2[18O]-2  2.171e-021  1.521e-021   -20.663   -20.818    -0.155     (0)  
-[18O](-2)    1.109e-001
-   H2[18O]        1.108e-001  1.991e-003    -0.955    -2.701    -1.746     (0)  
-   HCO2[18O]-     9.384e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   HC[18O]O2-     9.384e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-     9.384e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   CO[18O]        4.141e-006  4.148e-006    -5.383    -5.382     0.001     (0)  
-   CaHCO2[18O]+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-[18O](0)     1.930e-016
-   O[18O]         1.926e-016  1.930e-016   -15.715   -15.715     0.001     (0)  
-   [18O]2         1.922e-019  1.925e-019   -18.716   -18.716     0.001     (0)  
-
-------------------------------Saturation indices-------------------------------
-
-	Phase               SI   log IAP   log K(298 K,   1 atm)
-
-	[13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
-	[13C]H4(g)     -123.24   -126.10   -2.86  [13C]H4
-	[13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
-	[13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
-	[14C][18O]2(g)  -19.79    -21.30   -1.50  [14C][18O]2
-	[14C]H4(g)     -134.18   -137.04   -2.86  [14C]H4
-	[14C]O2(g)      -14.43    -15.90   -1.47  [14C]O2
-	[14C]O[18O](g)  -16.81    -18.60   -1.79  [14C]O[18O]
-	[18O]2(g)       -16.43    -18.72   -2.29  [18O]2
-	C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
-	Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
-	Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
-	Ca[13C]O3(s)     -1.96      6.24    8.20  Ca[13C]O3
-	Ca[13C]O[18O]2(s)  -6.86      0.84    7.69  Ca[13C]O[18O]2
-	Ca[14C][18O]3(s) -20.96    -12.80    8.15  Ca[14C][18O]3
-	Ca[14C]O2[18O](s) -15.10     -7.40    7.70  Ca[14C]O2[18O]
-	Ca[14C]O3(s)    -12.89     -4.70    8.19  Ca[14C]O3
-	Ca[14C]O[18O]2(s) -17.79    -10.10    7.69  Ca[14C]O[18O]2
-	CaC[18O]3(s)     -8.07      0.09    8.16  CaC[18O]3
-	CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
-	CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
-	Calcite          -0.01     -8.49   -8.48  CaCO3
-	CH4(g)         -121.28   -124.14   -2.86  CH4
-	CO2(g)           -1.53     -3.00   -1.47  CO2
-	CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-	H2(g)           -36.38    -39.53   -3.15  H2
-	H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
-	H2O(g)           -1.51     -0.00    1.51  H2O
-	O2(g)           -10.42    -13.32   -2.89  O2
-	O[18O](g)       -13.12    -16.02   -2.89  O[18O]
-
-
-Reaction step 57.
-
-Using solution 1.	
-Using solid solution assemblage 1.	With [14C]
-Using reaction 1.	
-
-Reaction 1.	
-
-	 5.000e-004 moles of the following reaction have been added:
-
-	                 Relative
-	Reactant            moles
-
-	CaCO2[18O](s)        0.00608
-	CaCO[18O]2(s)        0.00001
-	CaC[18O]3(s)         0.00000
-	Ca[13C]O2[18O](s)      0.00007
-	Ca[13C]O3(s)         0.01101
-	Ca[13C]O[18O]2(s)      0.00000
-	Ca[13C][18O]3(s)      0.00000
-	Calcite              0.98283
-
-	                 Relative
-	Element             moles
-	C                    0.98893
-	Ca                   1.00000
-	O                    2.99384
-	[13C]                0.01108
-	[18O]                0.00618
-
-----------------------------------User print-----------------------------------
-
-Calcite added:            57  2.8500e-002  5.0000e-004 
-
---------------------------------Solid solutions--------------------------------
-
-
-Solid solution                Component        Moles  Delta moles   Mole fract
-
-Calcite                                    2.61e-002
-                                Calcite    2.56e-002    4.91e-004    9.83e-001
-                          CaCO2[18O](s)    1.58e-004    3.03e-006    6.05e-003
-                          CaCO[18O]2(s)    3.24e-007    6.21e-009    1.24e-005
-                           CaC[18O]3(s)    2.21e-010    4.25e-012    8.50e-009
-                           Ca[13C]O3(s)    2.86e-004    5.50e-006    1.10e-002
-                      Ca[13C]O2[18O](s)    1.76e-006    3.39e-008    6.77e-005
-                      Ca[13C]O[18O]2(s)    3.62e-009    6.96e-011    1.39e-007
-                       Ca[13C][18O]3(s)    2.48e-012    4.76e-014    9.50e-011
-                           Ca[14C]O3(s)    3.29e-015    1.17e-017    1.26e-013
-                      Ca[14C]O2[18O](s)    2.02e-017    7.23e-020    7.77e-016
-                      Ca[14C]O[18O]2(s)    4.15e-020    1.48e-022    1.59e-018
-                       Ca[14C][18O]3(s)    2.84e-023    1.02e-025    1.09e-021
-
---------------------------------Isotope Ratios---------------------------------
-
-            Isotope Ratio	       Ratio	    Input Units
-
-     R(18O)              	1.99520e-003	        -4.9883  permil    
-     R(13C)              	1.11392e-002	         -3.663  permil    
-     R(14C)              	1.27462e-013	          10.84  pmc       
-     R(18O) H2O(l)       	1.99519e-003	        -4.9898  permil    
-     R(18O) OH-          	1.92123e-003	        -41.877  permil    
-     R(18O) H3O+         	2.04133e-003	         18.018  permil    
-     R(18O) O2(aq)       	1.99519e-003	        -4.9898  permil    
-     R(13C) CO2(aq)      	1.10595e-002	        -10.793  permil    
-     R(14C) CO2(aq)      	1.25643e-013	         10.685  pmc       
-     R(18O) CO2(aq)      	2.07916e-003	         36.884  permil    
-     R(18O) HCO3-        	1.99519e-003	        -4.9898  permil    
-     R(13C) HCO3-        	1.11557e-002	        -2.1874  permil    
-     R(14C) HCO3-        	1.27839e-013	         10.872  pmc       
-     R(18O) CO3-2        	1.99519e-003	        -4.9898  permil    
-     R(13C) CO3-2        	1.11397e-002	        -3.6194  permil    
-     R(14C) CO3-2        	1.27472e-013	         10.841  pmc       
-     R(18O) Calcite      	2.05264e-003	         23.657  permil    
-     R(13C) Calcite      	1.11778e-002	        -0.2111  permil    
-     R(14C) Calcite      	1.28346e-013	         10.915  pmc       
-
---------------------------------Isotope Alphas---------------------------------
-
-                                                              1000ln(Alpha)
-                                                         ----------------------
-     Isotope Ratio                   Solution alpha      Solution        25.0 C
-
-Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
-Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
-Alpha 18O O2(aq)/H2O(l)                           1   -2.258e-009             0
-Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1  -3.8858e-012             0
-Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
-Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1  -1.7939e-009             0
-Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
-Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
-Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
-Alpha 13C Calcite/CO2(aq)                    1.0107        10.641        10.641
-Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	C                5.840e-003  5.823e-003
-	Ca               2.451e-003  2.444e-003
-	[13C]            6.505e-005  6.486e-005
-	[14C]            7.444e-016  7.422e-016
-	[18O]            1.109e-001  1.106e-001
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   6.989      Charge balance
-                                       pe  =  11.197      Adjusted to redox equilibrium
-                        Activity of water  =   0.998
-                           Ionic strength  =  7.138e-003
-                       Mass of water (kg)  =  9.971e-001
-                 Total alkalinity (eq/kg)  =  4.902e-003
-                       Total CO2 (mol/kg)  =  5.840e-003
-                      Temperature (deg C)  =  25.00
-                  Electrical balance (eq)  = -4.793e-015
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  16
-                                  Total H  = 1.110126e+002
-                                  Total O  = 5.540996e+001
-
-----------------------------Distribution of species----------------------------
-
-                                               Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
-
-   H3O+           1.111e-007  1.027e-007    -6.954    -6.989    -0.034     (0)  
-   OH-            1.063e-007  9.713e-008    -6.973    -7.013    -0.039     (0)  
-   H2O            5.556e+001  9.980e-001     1.745    -0.001     0.000     18.07
-C(-4)        0.000e+000
-   CH4            0.000e+000  0.000e+000  -124.087  -124.086     0.001     (0)  
-C(4)         5.840e-003
-   HCO3-          4.704e-003  4.303e-003    -2.328    -2.366    -0.039     (0)  
-   CO2            9.958e-004  9.974e-004    -3.002    -3.001     0.001     (0)  
-   CaHCO3+        9.932e-005  9.111e-005    -4.003    -4.040    -0.037     (0)  
-   HCO[18O]O-     9.384e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   HCO2[18O]-     9.384e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   HC[18O]O2-     9.384e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   CaCO3          5.461e-006  5.470e-006    -5.263    -5.262     0.001     (0)  
-   CO[18O]        4.141e-006  4.148e-006    -5.383    -5.382     0.001     (0)  
-   CO3-2          2.801e-006  1.962e-006    -5.553    -5.707    -0.155     (0)  
-   CaHCO2[18O]+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaCO2[18O]     3.268e-008  3.274e-008    -7.486    -7.485     0.001     (0)  
-   HC[18O]O[18O]-  1.872e-008  1.713e-008    -7.728    -7.766    -0.039     (0)  
-   HCO[18O]2-     1.872e-008  1.713e-008    -7.728    -7.766    -0.039     (0)  
-   HC[18O]2O-     1.872e-008  1.713e-008    -7.728    -7.766    -0.039     (0)  
-   CO2[18O]-2     1.677e-008  1.175e-008    -7.776    -7.930    -0.155     (0)  
-Ca           2.451e-003
-   Ca+2           2.345e-003  1.659e-003    -2.630    -2.780    -0.150     (0)  
-   CaHCO3+        9.932e-005  9.111e-005    -4.003    -4.040    -0.037     (0)  
-   CaCO3          5.461e-006  5.470e-006    -5.263    -5.262     0.001     (0)  
-   CaH[13C]O3+    1.108e-006  1.016e-006    -5.955    -5.993    -0.037     (0)  
-   CaHCO2[18O]+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   Ca[13C]O3      6.083e-008  6.093e-008    -7.216    -7.215     0.001     (0)  
-   CaCO2[18O]     3.268e-008  3.274e-008    -7.486    -7.485     0.001     (0)  
-H(0)         6.039e-040
-   H2             3.019e-040  3.024e-040   -39.520   -39.519     0.001     (0)  
-O(0)         9.099e-014
-   O2             4.531e-014  4.539e-014   -13.344   -13.343     0.001     (0)  
-   O[18O]         1.808e-016  1.811e-016   -15.743   -15.742     0.001     (0)  
-[13C](-4)    0.000e+000
-   [13C]H4        0.000e+000  0.000e+000  -126.043  -126.043     0.001     (0)  
-[13C](4)     6.505e-005
-   H[13C]O3-      5.247e-005  4.800e-005    -4.280    -4.319    -0.039     (0)  
-   [13C]O2        1.101e-005  1.103e-005    -4.958    -4.957     0.001     (0)  
-   CaH[13C]O3+    1.108e-006  1.016e-006    -5.955    -5.993    -0.037     (0)  
-   H[13C]O[18O]O-  1.047e-007  9.578e-008    -6.980    -7.019    -0.039     (0)  
-   H[13C]O2[18O]-  1.047e-007  9.578e-008    -6.980    -7.019    -0.039     (0)  
-   H[13C][18O]O2-  1.047e-007  9.578e-008    -6.980    -7.019    -0.039     (0)  
-   Ca[13C]O3      6.083e-008  6.093e-008    -7.216    -7.215     0.001     (0)  
-   [13C]O[18O]    4.580e-008  4.587e-008    -7.339    -7.338     0.001     (0)  
-   [13C]O3-2      3.120e-008  2.186e-008    -7.506    -7.660    -0.155     (0)  
-   CaH[13C]O2[18O]+  2.211e-009  2.028e-009    -8.655    -8.693    -0.037     (0)  
-   CaH[13C]O[18O]O+  2.211e-009  2.028e-009    -8.655    -8.693    -0.037     (0)  
-   CaH[13C][18O]O2+  2.211e-009  2.028e-009    -8.655    -8.693    -0.037     (0)  
-   Ca[13C]O2[18O]  3.641e-010  3.647e-010    -9.439    -9.438     0.001     (0)  
-   H[13C][18O]O[18O]-  2.089e-010  1.911e-010    -9.680    -9.719    -0.039     (0)  
-   H[13C][18O]2O-  2.089e-010  1.911e-010    -9.680    -9.719    -0.039     (0)  
-   H[13C]O[18O]2-  2.089e-010  1.911e-010    -9.680    -9.719    -0.039     (0)  
-   [13C]O2[18O]-2  1.868e-010  1.308e-010    -9.729    -9.883    -0.155     (0)  
-[14C](-4)    0.000e+000
-   [14C]H4        0.000e+000  0.000e+000  -136.988  -136.987     0.001     (0)  
-[14C](4)     7.444e-016
-   H[14C]O3-      6.013e-016  5.501e-016   -15.221   -15.260    -0.039     (0)  
-   [14C]O2        1.251e-016  1.253e-016   -15.903   -15.902     0.001     (0)  
-   CaH[14C]O3+    1.270e-017  1.165e-017   -16.896   -16.934    -0.037     (0)  
-   H[14C][18O]O2-  1.200e-018  1.098e-018   -17.921   -17.960    -0.039     (0)  
-   H[14C]O[18O]O-  1.200e-018  1.098e-018   -17.921   -17.960    -0.039     (0)  
-   H[14C]O2[18O]-  1.200e-018  1.098e-018   -17.921   -17.960    -0.039     (0)  
-   Ca[14C]O3      6.961e-019  6.972e-019   -18.157   -18.157     0.001     (0)  
-   [14C]O[18O]    5.203e-019  5.211e-019   -18.284   -18.283     0.001     (0)  
-   [14C]O3-2      3.571e-019  2.501e-019   -18.447   -18.602    -0.155     (0)  
-   CaH[14C]O2[18O]+  2.533e-020  2.324e-020   -19.596   -19.634    -0.037     (0)  
-   CaH[14C][18O]O2+  2.533e-020  2.324e-020   -19.596   -19.634    -0.037     (0)  
-   CaH[14C]O[18O]O+  2.533e-020  2.324e-020   -19.596   -19.634    -0.037     (0)  
-   Ca[14C]O2[18O]  4.166e-021  4.173e-021   -20.380   -20.380     0.001     (0)  
-   H[14C][18O]2O-  2.394e-021  2.190e-021   -20.621   -20.660    -0.039     (0)  
-   H[14C][18O]O[18O]-  2.394e-021  2.190e-021   -20.621   -20.660    -0.039     (0)  
-   H[14C]O[18O]2-  2.394e-021  2.190e-021   -20.621   -20.660    -0.039     (0)  
-   [14C]O2[18O]-2  2.137e-021  1.497e-021   -20.670   -20.825    -0.155     (0)  
-[18O](-2)    1.109e-001
-   H2[18O]        1.108e-001  1.991e-003    -0.955    -2.701    -1.746     (0)  
-   HCO2[18O]-     9.384e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   HC[18O]O2-     9.384e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-     9.384e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   CO[18O]        4.141e-006  4.148e-006    -5.383    -5.382     0.001     (0)  
-   CaHCO2[18O]+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-[18O](0)     1.812e-016
-   O[18O]         1.808e-016  1.811e-016   -15.743   -15.742     0.001     (0)  
-   [18O]2         1.804e-019  1.807e-019   -18.744   -18.743     0.001     (0)  
-
-------------------------------Saturation indices-------------------------------
-
-	Phase               SI   log IAP   log K(298 K,   1 atm)
-
-	[13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
-	[13C]H4(g)     -123.18   -126.04   -2.86  [13C]H4
-	[13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
-	[13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
-	[14C][18O]2(g)  -19.80    -21.30   -1.50  [14C][18O]2
-	[14C]H4(g)     -134.13   -136.99   -2.86  [14C]H4
-	[14C]O2(g)      -14.43    -15.90   -1.47  [14C]O2
-	[14C]O[18O](g)  -16.81    -18.60   -1.79  [14C]O[18O]
-	[18O]2(g)       -16.45    -18.74   -2.29  [18O]2
-	C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
-	Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
-	Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
-	Ca[13C]O3(s)     -1.96      6.24    8.20  Ca[13C]O3
-	Ca[13C]O[18O]2(s)  -6.86      0.84    7.69  Ca[13C]O[18O]2
-	Ca[14C][18O]3(s) -20.96    -12.81    8.15  Ca[14C][18O]3
-	Ca[14C]O2[18O](s) -15.11     -7.41    7.70  Ca[14C]O2[18O]
-	Ca[14C]O3(s)    -12.90     -4.71    8.19  Ca[14C]O3
-	Ca[14C]O[18O]2(s) -17.80    -10.11    7.69  Ca[14C]O[18O]2
-	CaC[18O]3(s)     -8.07      0.09    8.16  CaC[18O]3
-	CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
-	CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
-	Calcite          -0.01     -8.49   -8.48  CaCO3
-	CH4(g)         -121.23   -124.09   -2.86  CH4
-	CO2(g)           -1.53     -3.00   -1.47  CO2
-	CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-	H2(g)           -36.37    -39.52   -3.15  H2
-	H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
-	H2O(g)           -1.51     -0.00    1.51  H2O
-	O2(g)           -10.45    -13.34   -2.89  O2
-	O[18O](g)       -13.15    -16.04   -2.89  O[18O]
-
-
-Reaction step 58.
-
-Using solution 1.	
-Using solid solution assemblage 1.	With [14C]
-Using reaction 1.	
-
-Reaction 1.	
-
-	 5.000e-004 moles of the following reaction have been added:
-
-	                 Relative
-	Reactant            moles
-
-	CaCO2[18O](s)        0.00608
-	CaCO[18O]2(s)        0.00001
-	CaC[18O]3(s)         0.00000
-	Ca[13C]O2[18O](s)      0.00007
-	Ca[13C]O3(s)         0.01101
-	Ca[13C]O[18O]2(s)      0.00000
-	Ca[13C][18O]3(s)      0.00000
-	Calcite              0.98283
-
-	                 Relative
-	Element             moles
-	C                    0.98893
-	Ca                   1.00000
-	O                    2.99384
-	[13C]                0.01108
-	[18O]                0.00618
-
-----------------------------------User print-----------------------------------
-
-Calcite added:            58  2.9000e-002  5.0000e-004 
-
---------------------------------Solid solutions--------------------------------
-
-
-Solid solution                Component        Moles  Delta moles   Mole fract
-
-Calcite                                    2.66e-002
-                                Calcite    2.61e-002    4.91e-004    9.83e-001
-                          CaCO2[18O](s)    1.61e-004    3.03e-006    6.05e-003
-                          CaCO[18O]2(s)    3.30e-007    6.21e-009    1.24e-005
-                           CaC[18O]3(s)    2.26e-010    4.25e-012    8.50e-009
-                           Ca[13C]O3(s)    2.92e-004    5.50e-006    1.10e-002
-                      Ca[13C]O2[18O](s)    1.80e-006    3.39e-008    6.77e-005
-                      Ca[13C]O[18O]2(s)    3.69e-009    6.96e-011    1.39e-007
-                       Ca[13C][18O]3(s)    2.52e-012    4.76e-014    9.50e-011
-                           Ca[14C]O3(s)    3.30e-015    1.14e-017    1.24e-013
-                      Ca[14C]O2[18O](s)    2.03e-017    7.01e-020    7.65e-016
-                      Ca[14C]O[18O]2(s)    4.17e-020    1.44e-022    1.57e-018
-                       Ca[14C][18O]3(s)    2.85e-023    9.84e-026    1.07e-021
-
---------------------------------Isotope Ratios---------------------------------
-
-            Isotope Ratio	       Ratio	    Input Units
-
-     R(18O)              	1.99520e-003	        -4.9882  permil    
-     R(13C)              	1.11396e-002	         -3.628  permil    
-     R(14C)              	1.25496e-013	         10.672  pmc       
-     R(18O) H2O(l)       	1.99519e-003	        -4.9897  permil    
-     R(18O) OH-          	1.92123e-003	        -41.877  permil    
-     R(18O) H3O+         	2.04133e-003	         18.018  permil    
-     R(18O) O2(aq)       	1.99519e-003	        -4.9897  permil    
-     R(13C) CO2(aq)      	1.10599e-002	        -10.759  permil    
-     R(14C) CO2(aq)      	1.23704e-013	          10.52  pmc       
-     R(18O) CO2(aq)      	2.07916e-003	         36.884  permil    
-     R(18O) HCO3-        	1.99519e-003	        -4.9897  permil    
-     R(13C) HCO3-        	1.11561e-002	        -2.1523  permil    
-     R(14C) HCO3-        	1.25866e-013	         10.704  pmc       
-     R(18O) CO3-2        	1.99519e-003	        -4.9897  permil    
-     R(13C) CO3-2        	1.11401e-002	        -3.5843  permil    
-     R(14C) CO3-2        	1.25505e-013	         10.673  pmc       
-     R(18O) Calcite      	2.05264e-003	         23.657  permil    
-     R(13C) Calcite      	1.11782e-002	        -0.1759  permil    
-     R(14C) Calcite      	1.26365e-013	         10.746  pmc       
-
---------------------------------Isotope Alphas---------------------------------
-
-                                                              1000ln(Alpha)
-                                                         ----------------------
-     Isotope Ratio                   Solution alpha      Solution        25.0 C
-
-Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
-Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
-Alpha 18O O2(aq)/H2O(l)                           1   -2.231e-009             0
-Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1  -1.5543e-012             0
-Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
-Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1  -1.7163e-009             0
-Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
-Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
-Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
-Alpha 13C Calcite/CO2(aq)                    1.0107        10.641        10.641
-Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	C                5.840e-003  5.823e-003
-	Ca               2.451e-003  2.444e-003
-	[13C]            6.505e-005  6.486e-005
-	[14C]            7.329e-016  7.307e-016
-	[18O]            1.109e-001  1.106e-001
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   6.989      Charge balance
-                                       pe  =  11.143      Adjusted to redox equilibrium
-                        Activity of water  =   0.998
-                           Ionic strength  =  7.138e-003
-                       Mass of water (kg)  =  9.971e-001
-                 Total alkalinity (eq/kg)  =  4.902e-003
-                       Total CO2 (mol/kg)  =  5.840e-003
-                      Temperature (deg C)  =  25.00
-                  Electrical balance (eq)  = -4.773e-015
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =   9
-                                  Total H  = 1.110126e+002
-                                  Total O  = 5.540996e+001
-
-----------------------------Distribution of species----------------------------
-
-                                               Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
-
-   H3O+           1.111e-007  1.027e-007    -6.954    -6.989    -0.034     (0)  
-   OH-            1.063e-007  9.713e-008    -6.973    -7.013    -0.039     (0)  
-   H2O            5.556e+001  9.980e-001     1.745    -0.001     0.000     18.07
-C(-4)        0.000e+000
-   CH4            0.000e+000  0.000e+000  -123.654  -123.653     0.001     (0)  
-C(4)         5.840e-003
-   HCO3-          4.704e-003  4.303e-003    -2.328    -2.366    -0.039     (0)  
-   CO2            9.958e-004  9.974e-004    -3.002    -3.001     0.001     (0)  
-   CaHCO3+        9.932e-005  9.111e-005    -4.003    -4.040    -0.037     (0)  
-   HCO2[18O]-     9.384e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   HC[18O]O2-     9.384e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-     9.384e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   CaCO3          5.461e-006  5.470e-006    -5.263    -5.262     0.001     (0)  
-   CO[18O]        4.141e-006  4.148e-006    -5.383    -5.382     0.001     (0)  
-   CO3-2          2.801e-006  1.962e-006    -5.553    -5.707    -0.155     (0)  
-   CaHCO2[18O]+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaCO2[18O]     3.268e-008  3.274e-008    -7.486    -7.485     0.001     (0)  
-   HC[18O]O[18O]-  1.872e-008  1.713e-008    -7.728    -7.766    -0.039     (0)  
-   HCO[18O]2-     1.872e-008  1.713e-008    -7.728    -7.766    -0.039     (0)  
-   HC[18O]2O-     1.872e-008  1.713e-008    -7.728    -7.766    -0.039     (0)  
-   CO2[18O]-2     1.677e-008  1.175e-008    -7.776    -7.930    -0.155     (0)  
-Ca           2.451e-003
-   Ca+2           2.345e-003  1.659e-003    -2.630    -2.780    -0.150     (0)  
-   CaHCO3+        9.932e-005  9.111e-005    -4.003    -4.040    -0.037     (0)  
-   CaCO3          5.461e-006  5.470e-006    -5.263    -5.262     0.001     (0)  
-   CaH[13C]O3+    1.108e-006  1.016e-006    -5.955    -5.993    -0.037     (0)  
-   CaHCO2[18O]+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   Ca[13C]O3      6.083e-008  6.093e-008    -7.216    -7.215     0.001     (0)  
-   CaCO2[18O]     3.268e-008  3.274e-008    -7.486    -7.485     0.001     (0)  
-H(0)         7.751e-040
-   H2             3.875e-040  3.882e-040   -39.412   -39.411     0.001     (0)  
-O(0)         5.524e-014
-   O2             2.751e-014  2.755e-014   -13.561   -13.560     0.001     (0)  
-   O[18O]         1.098e-016  1.100e-016   -15.959   -15.959     0.001     (0)  
-[13C](-4)    0.000e+000
-   [13C]H4        0.000e+000  0.000e+000  -125.610  -125.609     0.001     (0)  
-[13C](4)     6.505e-005
-   H[13C]O3-      5.247e-005  4.801e-005    -4.280    -4.319    -0.039     (0)  
-   [13C]O2        1.101e-005  1.103e-005    -4.958    -4.957     0.001     (0)  
-   CaH[13C]O3+    1.108e-006  1.016e-006    -5.955    -5.993    -0.037     (0)  
-   H[13C]O2[18O]-  1.047e-007  9.578e-008    -6.980    -7.019    -0.039     (0)  
-   H[13C][18O]O2-  1.047e-007  9.578e-008    -6.980    -7.019    -0.039     (0)  
-   H[13C]O[18O]O-  1.047e-007  9.578e-008    -6.980    -7.019    -0.039     (0)  
-   Ca[13C]O3      6.083e-008  6.093e-008    -7.216    -7.215     0.001     (0)  
-   [13C]O[18O]    4.580e-008  4.587e-008    -7.339    -7.338     0.001     (0)  
-   [13C]O3-2      3.121e-008  2.186e-008    -7.506    -7.660    -0.155     (0)  
-   CaH[13C]O[18O]O+  2.211e-009  2.028e-009    -8.655    -8.693    -0.037     (0)  
-   CaH[13C][18O]O2+  2.211e-009  2.028e-009    -8.655    -8.693    -0.037     (0)  
-   CaH[13C]O2[18O]+  2.211e-009  2.028e-009    -8.655    -8.693    -0.037     (0)  
-   Ca[13C]O2[18O]  3.641e-010  3.647e-010    -9.439    -9.438     0.001     (0)  
-   H[13C][18O]O[18O]-  2.089e-010  1.911e-010    -9.680    -9.719    -0.039     (0)  
-   H[13C][18O]2O-  2.089e-010  1.911e-010    -9.680    -9.719    -0.039     (0)  
-   H[13C]O[18O]2-  2.089e-010  1.911e-010    -9.680    -9.719    -0.039     (0)  
-   [13C]O2[18O]-2  1.868e-010  1.309e-010    -9.729    -9.883    -0.155     (0)  
-[14C](-4)    0.000e+000
-   [14C]H4        0.000e+000  0.000e+000  -136.561  -136.561     0.001     (0)  
-[14C](4)     7.329e-016
-   H[14C]O3-      5.920e-016  5.416e-016   -15.228   -15.266    -0.039     (0)  
-   [14C]O2        1.232e-016  1.234e-016   -15.909   -15.909     0.001     (0)  
-   CaH[14C]O3+    1.250e-017  1.147e-017   -16.903   -16.941    -0.037     (0)  
-   H[14C][18O]O2-  1.181e-018  1.081e-018   -17.928   -17.966    -0.039     (0)  
-   H[14C]O[18O]O-  1.181e-018  1.081e-018   -17.928   -17.966    -0.039     (0)  
-   H[14C]O2[18O]-  1.181e-018  1.081e-018   -17.928   -17.966    -0.039     (0)  
-   Ca[14C]O3      6.853e-019  6.865e-019   -18.164   -18.163     0.001     (0)  
-   [14C]O[18O]    5.122e-019  5.131e-019   -18.291   -18.290     0.001     (0)  
-   [14C]O3-2      3.516e-019  2.463e-019   -18.454   -18.609    -0.155     (0)  
-   CaH[14C]O2[18O]+  2.494e-020  2.288e-020   -19.603   -19.641    -0.037     (0)  
-   CaH[14C][18O]O2+  2.494e-020  2.288e-020   -19.603   -19.641    -0.037     (0)  
-   CaH[14C]O[18O]O+  2.494e-020  2.288e-020   -19.603   -19.641    -0.037     (0)  
-   Ca[14C]O2[18O]  4.102e-021  4.109e-021   -20.387   -20.386     0.001     (0)  
-   H[14C][18O]O[18O]-  2.357e-021  2.156e-021   -20.628   -20.666    -0.039     (0)  
-   H[14C]O[18O]2-  2.357e-021  2.156e-021   -20.628   -20.666    -0.039     (0)  
-   H[14C][18O]2O-  2.357e-021  2.156e-021   -20.628   -20.666    -0.039     (0)  
-   [14C]O2[18O]-2  2.104e-021  1.474e-021   -20.677   -20.831    -0.155     (0)  
-[18O](-2)    1.109e-001
-   H2[18O]        1.108e-001  1.991e-003    -0.955    -2.701    -1.746     (0)  
-   HCO2[18O]-     9.384e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   HC[18O]O2-     9.384e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-     9.384e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   CO[18O]        4.141e-006  4.148e-006    -5.383    -5.382     0.001     (0)  
-   CaHCO2[18O]+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-[18O](0)     1.100e-016
-   O[18O]         1.098e-016  1.100e-016   -15.959   -15.959     0.001     (0)  
-   [18O]2         1.095e-019  1.097e-019   -18.961   -18.960     0.001     (0)  
-
-------------------------------Saturation indices-------------------------------
-
-	Phase               SI   log IAP   log K(298 K,   1 atm)
-
-	[13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
-	[13C]H4(g)     -122.75   -125.61   -2.86  [13C]H4
-	[13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
-	[13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
-	[14C][18O]2(g)  -19.81    -21.31   -1.50  [14C][18O]2
-	[14C]H4(g)     -133.70   -136.56   -2.86  [14C]H4
-	[14C]O2(g)      -14.44    -15.91   -1.47  [14C]O2
-	[14C]O[18O](g)  -16.82    -18.61   -1.79  [14C]O[18O]
-	[18O]2(g)       -16.67    -18.96   -2.29  [18O]2
-	C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
-	Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
-	Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
-	Ca[13C]O3(s)     -1.96      6.24    8.20  Ca[13C]O3
-	Ca[13C]O[18O]2(s)  -6.86      0.84    7.69  Ca[13C]O[18O]2
-	Ca[14C][18O]3(s) -20.97    -12.81    8.15  Ca[14C][18O]3
-	Ca[14C]O2[18O](s) -15.12     -7.41    7.70  Ca[14C]O2[18O]
-	Ca[14C]O3(s)    -12.91     -4.71    8.19  Ca[14C]O3
-	Ca[14C]O[18O]2(s) -17.80    -10.11    7.69  Ca[14C]O[18O]2
-	CaC[18O]3(s)     -8.07      0.09    8.16  CaC[18O]3
-	CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
-	CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
-	Calcite          -0.01     -8.49   -8.48  CaCO3
-	CH4(g)         -120.79   -123.65   -2.86  CH4
-	CO2(g)           -1.53     -3.00   -1.47  CO2
-	CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-	H2(g)           -36.26    -39.41   -3.15  H2
-	H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
-	H2O(g)           -1.51     -0.00    1.51  H2O
-	O2(g)           -10.67    -13.56   -2.89  O2
-	O[18O](g)       -13.37    -16.26   -2.89  O[18O]
-
-
-Reaction step 59.
-
-Using solution 1.	
-Using solid solution assemblage 1.	With [14C]
-Using reaction 1.	
-
-Reaction 1.	
-
-	 5.000e-004 moles of the following reaction have been added:
-
-	                 Relative
-	Reactant            moles
-
-	CaCO2[18O](s)        0.00608
-	CaCO[18O]2(s)        0.00001
-	CaC[18O]3(s)         0.00000
-	Ca[13C]O2[18O](s)      0.00007
-	Ca[13C]O3(s)         0.01101
-	Ca[13C]O[18O]2(s)      0.00000
-	Ca[13C][18O]3(s)      0.00000
-	Calcite              0.98283
-
-	                 Relative
-	Element             moles
-	C                    0.98893
-	Ca                   1.00000
-	O                    2.99384
-	[13C]                0.01108
-	[18O]                0.00618
-
-----------------------------------User print-----------------------------------
-
-Calcite added:            59  2.9500e-002  5.0000e-004 
-
---------------------------------Solid solutions--------------------------------
-
-
-Solid solution                Component        Moles  Delta moles   Mole fract
-
-Calcite                                    2.71e-002
-                                Calcite    2.66e-002    4.91e-004    9.83e-001
-                          CaCO2[18O](s)    1.64e-004    3.03e-006    6.05e-003
-                          CaCO[18O]2(s)    3.36e-007    6.21e-009    1.24e-005
-                           CaC[18O]3(s)    2.30e-010    4.25e-012    8.50e-009
-                           Ca[13C]O3(s)    2.97e-004    5.50e-006    1.10e-002
-                      Ca[13C]O2[18O](s)    1.83e-006    3.39e-008    6.77e-005
-                      Ca[13C]O[18O]2(s)    3.76e-009    6.96e-011    1.39e-007
-                       Ca[13C][18O]3(s)    2.57e-012    4.76e-014    9.50e-011
-                           Ca[14C]O3(s)    3.31e-015    1.10e-017    1.22e-013
-                      Ca[14C]O2[18O](s)    2.04e-017    6.80e-020    7.53e-016
-                      Ca[14C]O[18O]2(s)    4.18e-020    1.40e-022    1.55e-018
-                       Ca[14C][18O]3(s)    2.86e-023    9.55e-026    1.06e-021
-
---------------------------------Isotope Ratios---------------------------------
-
-            Isotope Ratio	       Ratio	    Input Units
-
-     R(18O)              	1.99520e-003	         -4.988  permil    
-     R(13C)              	1.11400e-002	        -3.5939  permil    
-     R(14C)              	1.23589e-013	          10.51  pmc       
-     R(18O) H2O(l)       	1.99519e-003	        -4.9896  permil    
-     R(18O) OH-          	1.92123e-003	        -41.877  permil    
-     R(18O) H3O+         	2.04133e-003	         18.018  permil    
-     R(18O) O2(aq)       	1.99519e-003	        -4.9896  permil    
-     R(13C) CO2(aq)      	1.10603e-002	        -10.725  permil    
-     R(14C) CO2(aq)      	1.21825e-013	          10.36  pmc       
-     R(18O) CO2(aq)      	2.07916e-003	         36.884  permil    
-     R(18O) HCO3-        	1.99519e-003	        -4.9896  permil    
-     R(13C) HCO3-        	1.11565e-002	        -2.1182  permil    
-     R(14C) HCO3-        	1.23954e-013	         10.541  pmc       
-     R(18O) CO3-2        	1.99519e-003	        -4.9896  permil    
-     R(13C) CO3-2        	1.11405e-002	        -3.5503  permil    
-     R(14C) CO3-2        	1.23598e-013	         10.511  pmc       
-     R(18O) Calcite      	2.05264e-003	         23.657  permil    
-     R(13C) Calcite      	1.11786e-002	       -0.14176  permil    
-     R(14C) Calcite      	1.24445e-013	         10.583  pmc       
-
---------------------------------Isotope Alphas---------------------------------
-
-                                                              1000ln(Alpha)
-                                                         ----------------------
-     Isotope Ratio                   Solution alpha      Solution        25.0 C
-
-Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
-Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
-Alpha 18O O2(aq)/H2O(l)                           1  -2.2862e-009             0
-Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1  -3.4417e-012             0
-Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
-Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1   -1.677e-009             0
-Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
-Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
-Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
-Alpha 13C Calcite/CO2(aq)                    1.0107        10.641        10.641
-Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	C                5.840e-003  5.823e-003
-	Ca               2.451e-003  2.444e-003
-	[13C]            6.506e-005  6.487e-005
-	[14C]            7.217e-016  7.196e-016
-	[18O]            1.109e-001  1.106e-001
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   6.989      Charge balance
-                                       pe  =  11.107      Adjusted to redox equilibrium
-                        Activity of water  =   0.998
-                           Ionic strength  =  7.138e-003
-                       Mass of water (kg)  =  9.971e-001
-                 Total alkalinity (eq/kg)  =  4.902e-003
-                       Total CO2 (mol/kg)  =  5.840e-003
-                      Temperature (deg C)  =  25.00
-                  Electrical balance (eq)  = -4.767e-015
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =   9
-                                  Total H  = 1.110126e+002
-                                  Total O  = 5.540996e+001
-
-----------------------------Distribution of species----------------------------
-
-                                               Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
-
-   H3O+           1.111e-007  1.027e-007    -6.954    -6.989    -0.034     (0)  
-   OH-            1.063e-007  9.713e-008    -6.973    -7.013    -0.039     (0)  
-   H2O            5.556e+001  9.980e-001     1.745    -0.001     0.000     18.07
-C(-4)        0.000e+000
-   CH4            0.000e+000  0.000e+000  -123.365  -123.364     0.001     (0)  
-C(4)         5.840e-003
-   HCO3-          4.704e-003  4.303e-003    -2.328    -2.366    -0.039     (0)  
-   CO2            9.958e-004  9.974e-004    -3.002    -3.001     0.001     (0)  
-   CaHCO3+        9.932e-005  9.111e-005    -4.003    -4.040    -0.037     (0)  
-   HC[18O]O2-     9.384e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-     9.384e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   HCO2[18O]-     9.384e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   CaCO3          5.461e-006  5.470e-006    -5.263    -5.262     0.001     (0)  
-   CO[18O]        4.141e-006  4.148e-006    -5.383    -5.382     0.001     (0)  
-   CO3-2          2.801e-006  1.962e-006    -5.553    -5.707    -0.155     (0)  
-   CaHCO2[18O]+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaCO2[18O]     3.268e-008  3.274e-008    -7.486    -7.485     0.001     (0)  
-   HC[18O]O[18O]-  1.872e-008  1.713e-008    -7.728    -7.766    -0.039     (0)  
-   HCO[18O]2-     1.872e-008  1.713e-008    -7.728    -7.766    -0.039     (0)  
-   HC[18O]2O-     1.872e-008  1.713e-008    -7.728    -7.766    -0.039     (0)  
-   CO2[18O]-2     1.677e-008  1.175e-008    -7.776    -7.930    -0.155     (0)  
-Ca           2.451e-003
-   Ca+2           2.345e-003  1.659e-003    -2.630    -2.780    -0.150     (0)  
-   CaHCO3+        9.932e-005  9.111e-005    -4.003    -4.040    -0.037     (0)  
-   CaCO3          5.461e-006  5.470e-006    -5.263    -5.262     0.001     (0)  
-   CaH[13C]O3+    1.108e-006  1.016e-006    -5.955    -5.993    -0.037     (0)  
-   CaHCO2[18O]+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   Ca[13C]O3      6.083e-008  6.093e-008    -7.216    -7.215     0.001     (0)  
-   CaCO2[18O]     3.268e-008  3.274e-008    -7.486    -7.485     0.001     (0)  
-H(0)         9.154e-040
-   H2             4.577e-040  4.584e-040   -39.339   -39.339     0.001     (0)  
-O(0)         3.960e-014
-   O2             1.972e-014  1.975e-014   -13.705   -13.704     0.001     (0)  
-   O[18O]         7.870e-017  7.883e-017   -16.104   -16.103     0.001     (0)  
-[13C](-4)    0.000e+000
-   [13C]H4        0.000e+000  0.000e+000  -125.321  -125.320     0.001     (0)  
-[13C](4)     6.506e-005
-   H[13C]O3-      5.247e-005  4.801e-005    -4.280    -4.319    -0.039     (0)  
-   [13C]O2        1.101e-005  1.103e-005    -4.958    -4.957     0.001     (0)  
-   CaH[13C]O3+    1.108e-006  1.016e-006    -5.955    -5.993    -0.037     (0)  
-   H[13C][18O]O2-  1.047e-007  9.578e-008    -6.980    -7.019    -0.039     (0)  
-   H[13C]O[18O]O-  1.047e-007  9.578e-008    -6.980    -7.019    -0.039     (0)  
-   H[13C]O2[18O]-  1.047e-007  9.578e-008    -6.980    -7.019    -0.039     (0)  
-   Ca[13C]O3      6.083e-008  6.093e-008    -7.216    -7.215     0.001     (0)  
-   [13C]O[18O]    4.580e-008  4.587e-008    -7.339    -7.338     0.001     (0)  
-   [13C]O3-2      3.121e-008  2.186e-008    -7.506    -7.660    -0.155     (0)  
-   CaH[13C][18O]O2+  2.211e-009  2.028e-009    -8.655    -8.693    -0.037     (0)  
-   CaH[13C]O2[18O]+  2.211e-009  2.028e-009    -8.655    -8.693    -0.037     (0)  
-   CaH[13C]O[18O]O+  2.211e-009  2.028e-009    -8.655    -8.693    -0.037     (0)  
-   Ca[13C]O2[18O]  3.641e-010  3.647e-010    -9.439    -9.438     0.001     (0)  
-   H[13C][18O]O[18O]-  2.089e-010  1.911e-010    -9.680    -9.719    -0.039     (0)  
-   H[13C][18O]2O-  2.089e-010  1.911e-010    -9.680    -9.719    -0.039     (0)  
-   H[13C]O[18O]2-  2.089e-010  1.911e-010    -9.680    -9.719    -0.039     (0)  
-   [13C]O2[18O]-2  1.868e-010  1.309e-010    -9.729    -9.883    -0.155     (0)  
-[14C](-4)    0.000e+000
-   [14C]H4        0.000e+000  0.000e+000  -136.279  -136.278     0.001     (0)  
-[14C](4)     7.217e-016
-   H[14C]O3-      5.830e-016  5.334e-016   -15.234   -15.273    -0.039     (0)  
-   [14C]O2        1.213e-016  1.215e-016   -15.916   -15.915     0.001     (0)  
-   CaH[14C]O3+    1.231e-017  1.129e-017   -16.910   -16.947    -0.037     (0)  
-   H[14C][18O]O2-  1.163e-018  1.064e-018   -17.934   -17.973    -0.039     (0)  
-   H[14C]O[18O]O-  1.163e-018  1.064e-018   -17.934   -17.973    -0.039     (0)  
-   H[14C]O2[18O]-  1.163e-018  1.064e-018   -17.934   -17.973    -0.039     (0)  
-   Ca[14C]O3      6.749e-019  6.760e-019   -18.171   -18.170     0.001     (0)  
-   [14C]O[18O]    5.045e-019  5.053e-019   -18.297   -18.296     0.001     (0)  
-   [14C]O3-2      3.462e-019  2.425e-019   -18.461   -18.615    -0.155     (0)  
-   CaH[14C]O2[18O]+  2.456e-020  2.253e-020   -19.610   -19.647    -0.037     (0)  
-   CaH[14C][18O]O2+  2.456e-020  2.253e-020   -19.610   -19.647    -0.037     (0)  
-   CaH[14C]O[18O]O+  2.456e-020  2.253e-020   -19.610   -19.647    -0.037     (0)  
-   Ca[14C]O2[18O]  4.040e-021  4.046e-021   -20.394   -20.393     0.001     (0)  
-   H[14C]O[18O]2-  2.321e-021  2.123e-021   -20.634   -20.673    -0.039     (0)  
-   H[14C][18O]2O-  2.321e-021  2.123e-021   -20.634   -20.673    -0.039     (0)  
-   H[14C][18O]O[18O]-  2.321e-021  2.123e-021   -20.634   -20.673    -0.039     (0)  
-   [14C]O2[18O]-2  2.072e-021  1.452e-021   -20.684   -20.838    -0.155     (0)  
-[18O](-2)    1.109e-001
-   H2[18O]        1.108e-001  1.991e-003    -0.955    -2.701    -1.746     (0)  
-   HCO2[18O]-     9.384e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   HC[18O]O2-     9.384e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-     9.384e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   CO[18O]        4.141e-006  4.148e-006    -5.383    -5.382     0.001     (0)  
-   CaHCO2[18O]+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-[18O](0)     7.885e-017
-   O[18O]         7.870e-017  7.883e-017   -16.104   -16.103     0.001     (0)  
-   [18O]2         7.851e-020  7.864e-020   -19.105   -19.104     0.001     (0)  
-
-------------------------------Saturation indices-------------------------------
-
-	Phase               SI   log IAP   log K(298 K,   1 atm)
-
-	[13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
-	[13C]H4(g)     -122.46   -125.32   -2.86  [13C]H4
-	[13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
-	[13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
-	[14C][18O]2(g)  -19.81    -21.32   -1.50  [14C][18O]2
-	[14C]H4(g)     -133.42   -136.28   -2.86  [14C]H4
-	[14C]O2(g)      -14.45    -15.92   -1.47  [14C]O2
-	[14C]O[18O](g)  -16.83    -18.62   -1.79  [14C]O[18O]
-	[18O]2(g)       -16.81    -19.10   -2.29  [18O]2
-	C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
-	Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
-	Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
-	Ca[13C]O3(s)     -1.96      6.24    8.20  Ca[13C]O3
-	Ca[13C]O[18O]2(s)  -6.86      0.84    7.69  Ca[13C]O[18O]2
-	Ca[14C][18O]3(s) -20.98    -12.82    8.15  Ca[14C][18O]3
-	Ca[14C]O2[18O](s) -15.12     -7.42    7.70  Ca[14C]O2[18O]
-	Ca[14C]O3(s)    -12.91     -4.72    8.19  Ca[14C]O3
-	Ca[14C]O[18O]2(s) -17.81    -10.12    7.69  Ca[14C]O[18O]2
-	CaC[18O]3(s)     -8.07      0.09    8.16  CaC[18O]3
-	CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
-	CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
-	Calcite          -0.01     -8.49   -8.48  CaCO3
-	CH4(g)         -120.50   -123.36   -2.86  CH4
-	CO2(g)           -1.53     -3.00   -1.47  CO2
-	CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-	H2(g)           -36.19    -39.34   -3.15  H2
-	H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
-	H2O(g)           -1.51     -0.00    1.51  H2O
-	O2(g)           -10.81    -13.70   -2.89  O2
-	O[18O](g)       -13.51    -16.40   -2.89  O[18O]
-
-
-Reaction step 60.
-
-Using solution 1.	
-Using solid solution assemblage 1.	With [14C]
-Using reaction 1.	
-
-Reaction 1.	
-
-	 5.000e-004 moles of the following reaction have been added:
-
-	                 Relative
-	Reactant            moles
-
-	CaCO2[18O](s)        0.00608
-	CaCO[18O]2(s)        0.00001
-	CaC[18O]3(s)         0.00000
-	Ca[13C]O2[18O](s)      0.00007
-	Ca[13C]O3(s)         0.01101
-	Ca[13C]O[18O]2(s)      0.00000
-	Ca[13C][18O]3(s)      0.00000
-	Calcite              0.98283
-
-	                 Relative
-	Element             moles
-	C                    0.98893
-	Ca                   1.00000
-	O                    2.99384
-	[13C]                0.01108
-	[18O]                0.00618
-
-----------------------------------User print-----------------------------------
-
-Calcite added:            60  3.0000e-002  5.0000e-004 
-
---------------------------------Solid solutions--------------------------------
-
-
-Solid solution                Component        Moles  Delta moles   Mole fract
-
-Calcite                                    2.76e-002
-                                Calcite    2.71e-002    4.91e-004    9.83e-001
-                          CaCO2[18O](s)    1.67e-004    3.03e-006    6.05e-003
-                          CaCO[18O]2(s)    3.42e-007    6.21e-009    1.24e-005
-                           CaC[18O]3(s)    2.34e-010    4.25e-012    8.50e-009
-                           Ca[13C]O3(s)    3.03e-004    5.50e-006    1.10e-002
-                      Ca[13C]O2[18O](s)    1.86e-006    3.39e-008    6.77e-005
-                      Ca[13C]O[18O]2(s)    3.83e-009    6.96e-011    1.39e-007
-                       Ca[13C][18O]3(s)    2.62e-012    4.76e-014    9.50e-011
-                           Ca[14C]O3(s)    3.32e-015    1.07e-017    1.20e-013
-                      Ca[14C]O2[18O](s)    2.04e-017    6.59e-020    7.42e-016
-                      Ca[14C]O[18O]2(s)    4.20e-020    1.35e-022    1.52e-018
-                       Ca[14C][18O]3(s)    2.87e-023    9.26e-026    1.04e-021
-
---------------------------------Isotope Ratios---------------------------------
-
-            Isotope Ratio	       Ratio	    Input Units
-
-     R(18O)              	1.99520e-003	        -4.9879  permil    
-     R(13C)              	1.11404e-002	        -3.5609  permil    
-     R(14C)              	1.21739e-013	         10.353  pmc       
-     R(18O) H2O(l)       	1.99520e-003	        -4.9894  permil    
-     R(18O) OH-          	1.92123e-003	        -41.877  permil    
-     R(18O) H3O+         	2.04133e-003	         18.018  permil    
-     R(18O) O2(aq)       	1.99520e-003	        -4.9894  permil    
-     R(13C) CO2(aq)      	1.10607e-002	        -10.692  permil    
-     R(14C) CO2(aq)      	1.20001e-013	         10.205  pmc       
-     R(18O) CO2(aq)      	2.07916e-003	         36.885  permil    
-     R(18O) HCO3-        	1.99520e-003	        -4.9894  permil    
-     R(13C) HCO3-        	1.11569e-002	        -2.0852  permil    
-     R(14C) HCO3-        	1.22098e-013	         10.383  pmc       
-     R(18O) CO3-2        	1.99520e-003	        -4.9894  permil    
-     R(13C) CO3-2        	1.11409e-002	        -3.5173  permil    
-     R(14C) CO3-2        	1.21748e-013	         10.354  pmc       
-     R(18O) Calcite      	2.05264e-003	         23.657  permil    
-     R(13C) Calcite      	1.11790e-002	       -0.10865  permil    
-     R(14C) Calcite      	1.22582e-013	         10.425  pmc       
-
---------------------------------Isotope Alphas---------------------------------
-
-                                                              1000ln(Alpha)
-                                                         ----------------------
-     Isotope Ratio                   Solution alpha      Solution        25.0 C
-
-Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
-Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
-Alpha 18O O2(aq)/H2O(l)                           1   -2.263e-009             0
-Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1  -8.8818e-013             0
-Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
-Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1  -1.5642e-009             0
-Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
-Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
-Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
-Alpha 13C Calcite/CO2(aq)                    1.0107        10.641        10.641
-Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	C                5.840e-003  5.823e-003
-	Ca               2.451e-003  2.444e-003
-	[13C]            6.506e-005  6.487e-005
-	[14C]            7.109e-016  7.089e-016
-	[18O]            1.109e-001  1.106e-001
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   6.989      Charge balance
-                                       pe  =  11.060      Adjusted to redox equilibrium
-                        Activity of water  =   0.998
-                           Ionic strength  =  7.138e-003
-                       Mass of water (kg)  =  9.971e-001
-                 Total alkalinity (eq/kg)  =  4.902e-003
-                       Total CO2 (mol/kg)  =  5.840e-003
-                      Temperature (deg C)  =  25.00
-                  Electrical balance (eq)  = -4.775e-015
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =   9
-                                  Total H  = 1.110126e+002
-                                  Total O  = 5.540996e+001
-
-----------------------------Distribution of species----------------------------
-
-                                               Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
-
-   H3O+           1.111e-007  1.027e-007    -6.954    -6.989    -0.034     (0)  
-   OH-            1.063e-007  9.713e-008    -6.973    -7.013    -0.039     (0)  
-   H2O            5.556e+001  9.980e-001     1.745    -0.001     0.000     18.07
-C(-4)        0.000e+000
-   CH4            0.000e+000  0.000e+000  -122.995  -122.995     0.001     (0)  
-C(4)         5.840e-003
-   HCO3-          4.704e-003  4.303e-003    -2.328    -2.366    -0.039     (0)  
-   CO2            9.958e-004  9.974e-004    -3.002    -3.001     0.001     (0)  
-   CaHCO3+        9.932e-005  9.111e-005    -4.003    -4.040    -0.037     (0)  
-   HCO[18O]O-     9.384e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   HCO2[18O]-     9.384e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   HC[18O]O2-     9.384e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   CaCO3          5.461e-006  5.470e-006    -5.263    -5.262     0.001     (0)  
-   CO[18O]        4.141e-006  4.148e-006    -5.383    -5.382     0.001     (0)  
-   CO3-2          2.801e-006  1.962e-006    -5.553    -5.707    -0.155     (0)  
-   CaHCO2[18O]+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaCO2[18O]     3.268e-008  3.274e-008    -7.486    -7.485     0.001     (0)  
-   HC[18O]O[18O]-  1.872e-008  1.713e-008    -7.728    -7.766    -0.039     (0)  
-   HCO[18O]2-     1.872e-008  1.713e-008    -7.728    -7.766    -0.039     (0)  
-   HC[18O]2O-     1.872e-008  1.713e-008    -7.728    -7.766    -0.039     (0)  
-   CO2[18O]-2     1.677e-008  1.175e-008    -7.776    -7.930    -0.155     (0)  
-Ca           2.451e-003
-   Ca+2           2.345e-003  1.659e-003    -2.630    -2.780    -0.150     (0)  
-   CaHCO3+        9.932e-005  9.111e-005    -4.003    -4.040    -0.037     (0)  
-   CaCO3          5.461e-006  5.470e-006    -5.263    -5.262     0.001     (0)  
-   CaH[13C]O3+    1.108e-006  1.017e-006    -5.955    -5.993    -0.037     (0)  
-   CaHCO2[18O]+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   Ca[13C]O3      6.084e-008  6.094e-008    -7.216    -7.215     0.001     (0)  
-   CaCO2[18O]     3.268e-008  3.274e-008    -7.486    -7.485     0.001     (0)  
-H(0)         1.132e-039
-   H2             5.661e-040  5.670e-040   -39.247   -39.246     0.001     (0)  
-O(0)         2.589e-014
-   O2             1.289e-014  1.291e-014   -13.890   -13.889     0.001     (0)  
-   O[18O]         5.145e-017  5.153e-017   -16.289   -16.288     0.001     (0)  
-[13C](-4)    0.000e+000
-   [13C]H4        0.000e+000  0.000e+000  -124.952  -124.951     0.001     (0)  
-[13C](4)     6.506e-005
-   H[13C]O3-      5.248e-005  4.801e-005    -4.280    -4.319    -0.039     (0)  
-   [13C]O2        1.101e-005  1.103e-005    -4.958    -4.957     0.001     (0)  
-   CaH[13C]O3+    1.108e-006  1.017e-006    -5.955    -5.993    -0.037     (0)  
-   H[13C]O[18O]O-  1.047e-007  9.579e-008    -6.980    -7.019    -0.039     (0)  
-   H[13C]O2[18O]-  1.047e-007  9.579e-008    -6.980    -7.019    -0.039     (0)  
-   H[13C][18O]O2-  1.047e-007  9.579e-008    -6.980    -7.019    -0.039     (0)  
-   Ca[13C]O3      6.084e-008  6.094e-008    -7.216    -7.215     0.001     (0)  
-   [13C]O[18O]    4.580e-008  4.588e-008    -7.339    -7.338     0.001     (0)  
-   [13C]O3-2      3.121e-008  2.186e-008    -7.506    -7.660    -0.155     (0)  
-   CaH[13C]O2[18O]+  2.211e-009  2.028e-009    -8.655    -8.693    -0.037     (0)  
-   CaH[13C]O[18O]O+  2.211e-009  2.028e-009    -8.655    -8.693    -0.037     (0)  
-   CaH[13C][18O]O2+  2.211e-009  2.028e-009    -8.655    -8.693    -0.037     (0)  
-   Ca[13C]O2[18O]  3.641e-010  3.647e-010    -9.439    -9.438     0.001     (0)  
-   H[13C][18O]O[18O]-  2.089e-010  1.911e-010    -9.680    -9.719    -0.039     (0)  
-   H[13C][18O]2O-  2.089e-010  1.911e-010    -9.680    -9.719    -0.039     (0)  
-   H[13C]O[18O]2-  2.089e-010  1.911e-010    -9.680    -9.719    -0.039     (0)  
-   [13C]O2[18O]-2  1.868e-010  1.309e-010    -9.729    -9.883    -0.155     (0)  
-[14C](-4)    0.000e+000
-   [14C]H4        0.000e+000  0.000e+000  -135.916  -135.916     0.001     (0)  
-[14C](4)     7.109e-016
-   H[14C]O3-      5.743e-016  5.254e-016   -15.241   -15.280    -0.039     (0)  
-   [14C]O2        1.195e-016  1.197e-016   -15.923   -15.922     0.001     (0)  
-   CaH[14C]O3+    1.213e-017  1.112e-017   -16.916   -16.954    -0.037     (0)  
-   H[14C][18O]O2-  1.146e-018  1.048e-018   -17.941   -17.980    -0.039     (0)  
-   H[14C]O[18O]O-  1.146e-018  1.048e-018   -17.941   -17.980    -0.039     (0)  
-   H[14C]O2[18O]-  1.146e-018  1.048e-018   -17.941   -17.980    -0.039     (0)  
-   Ca[14C]O3      6.648e-019  6.659e-019   -18.177   -18.177     0.001     (0)  
-   [14C]O[18O]    4.969e-019  4.977e-019   -18.304   -18.303     0.001     (0)  
-   [14C]O3-2      3.410e-019  2.389e-019   -18.467   -18.622    -0.155     (0)  
-   CaH[14C]O2[18O]+  2.420e-020  2.220e-020   -19.616   -19.654    -0.037     (0)  
-   CaH[14C][18O]O2+  2.420e-020  2.220e-020   -19.616   -19.654    -0.037     (0)  
-   CaH[14C]O[18O]O+  2.420e-020  2.220e-020   -19.616   -19.654    -0.037     (0)  
-   Ca[14C]O2[18O]  3.979e-021  3.986e-021   -20.400   -20.399     0.001     (0)  
-   H[14C][18O]2O-  2.286e-021  2.092e-021   -20.641   -20.680    -0.039     (0)  
-   H[14C][18O]O[18O]-  2.286e-021  2.092e-021   -20.641   -20.680    -0.039     (0)  
-   H[14C]O[18O]2-  2.286e-021  2.092e-021   -20.641   -20.680    -0.039     (0)  
-   [14C]O2[18O]-2  2.041e-021  1.430e-021   -20.690   -20.845    -0.155     (0)  
-[18O](-2)    1.109e-001
-   H2[18O]        1.108e-001  1.991e-003    -0.955    -2.701    -1.746     (0)  
-   HCO2[18O]-     9.384e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   HC[18O]O2-     9.384e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-     9.384e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   CO[18O]        4.141e-006  4.148e-006    -5.383    -5.382     0.001     (0)  
-   CaHCO2[18O]+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-[18O](0)     5.155e-017
-   O[18O]         5.145e-017  5.153e-017   -16.289   -16.288     0.001     (0)  
-   [18O]2         5.133e-020  5.141e-020   -19.290   -19.289     0.001     (0)  
-
-------------------------------Saturation indices-------------------------------
-
-	Phase               SI   log IAP   log K(298 K,   1 atm)
-
-	[13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
-	[13C]H4(g)     -122.09   -124.95   -2.86  [13C]H4
-	[13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
-	[13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
-	[14C][18O]2(g)  -19.82    -21.32   -1.50  [14C][18O]2
-	[14C]H4(g)     -133.06   -135.92   -2.86  [14C]H4
-	[14C]O2(g)      -14.45    -15.92   -1.47  [14C]O2
-	[14C]O[18O](g)  -16.83    -18.62   -1.79  [14C]O[18O]
-	[18O]2(g)       -17.00    -19.29   -2.29  [18O]2
-	C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
-	Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
-	Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
-	Ca[13C]O3(s)     -1.96      6.24    8.20  Ca[13C]O3
-	Ca[13C]O[18O]2(s)  -6.86      0.84    7.69  Ca[13C]O[18O]2
-	Ca[14C][18O]3(s) -20.98    -12.83    8.15  Ca[14C][18O]3
-	Ca[14C]O2[18O](s) -15.13     -7.43    7.70  Ca[14C]O2[18O]
-	Ca[14C]O3(s)    -12.92     -4.73    8.19  Ca[14C]O3
-	Ca[14C]O[18O]2(s) -17.82    -10.13    7.69  Ca[14C]O[18O]2
-	CaC[18O]3(s)     -8.07      0.09    8.16  CaC[18O]3
-	CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
-	CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
-	Calcite          -0.01     -8.49   -8.48  CaCO3
-	CH4(g)         -120.13   -122.99   -2.86  CH4
-	CO2(g)           -1.53     -3.00   -1.47  CO2
-	CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-	H2(g)           -36.10    -39.25   -3.15  H2
-	H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
-	H2O(g)           -1.51     -0.00    1.51  H2O
-	O2(g)           -11.00    -13.89   -2.89  O2
-	O[18O](g)       -13.70    -16.59   -2.89  O[18O]
-
-
-Reaction step 61.
-
-Using solution 1.	
-Using solid solution assemblage 1.	With [14C]
-Using reaction 1.	
-
-Reaction 1.	
-
-	 5.000e-004 moles of the following reaction have been added:
-
-	                 Relative
-	Reactant            moles
-
-	CaCO2[18O](s)        0.00608
-	CaCO[18O]2(s)        0.00001
-	CaC[18O]3(s)         0.00000
-	Ca[13C]O2[18O](s)      0.00007
-	Ca[13C]O3(s)         0.01101
-	Ca[13C]O[18O]2(s)      0.00000
-	Ca[13C][18O]3(s)      0.00000
-	Calcite              0.98283
-
-	                 Relative
-	Element             moles
-	C                    0.98893
-	Ca                   1.00000
-	O                    2.99384
-	[13C]                0.01108
-	[18O]                0.00618
-
-----------------------------------User print-----------------------------------
-
-Calcite added:            61  3.0500e-002  5.0000e-004 
-
---------------------------------Solid solutions--------------------------------
-
-
-Solid solution                Component        Moles  Delta moles   Mole fract
-
-Calcite                                    2.81e-002
-                                Calcite    2.76e-002    4.91e-004    9.83e-001
-                          CaCO2[18O](s)    1.70e-004    3.03e-006    6.05e-003
-                          CaCO[18O]2(s)    3.49e-007    6.21e-009    1.24e-005
-                           CaC[18O]3(s)    2.38e-010    4.25e-012    8.50e-009
-                           Ca[13C]O3(s)    3.08e-004    5.50e-006    1.10e-002
-                      Ca[13C]O2[18O](s)    1.90e-006    3.39e-008    6.77e-005
-                      Ca[13C]O[18O]2(s)    3.90e-009    6.96e-011    1.39e-007
-                       Ca[13C][18O]3(s)    2.67e-012    4.76e-014    9.50e-011
-                           Ca[14C]O3(s)    3.33e-015    1.04e-017    1.19e-013
-                      Ca[14C]O2[18O](s)    2.05e-017    6.40e-020    7.31e-016
-                      Ca[14C]O[18O]2(s)    4.21e-020    1.31e-022    1.50e-018
-                       Ca[14C][18O]3(s)    2.88e-023    8.99e-026    1.03e-021
-
---------------------------------Isotope Ratios---------------------------------
-
-            Isotope Ratio	       Ratio	    Input Units
-
-     R(18O)              	1.99520e-003	        -4.9878  permil    
-     R(13C)              	1.11407e-002	        -3.5289  permil    
-     R(14C)              	1.19943e-013	           10.2  pmc       
-     R(18O) H2O(l)       	1.99520e-003	        -4.9893  permil    
-     R(18O) OH-          	1.92123e-003	        -41.877  permil    
-     R(18O) H3O+         	2.04133e-003	         18.019  permil    
-     R(18O) O2(aq)       	1.99520e-003	        -4.9893  permil    
-     R(13C) CO2(aq)      	1.10610e-002	         -10.66  permil    
-     R(14C) CO2(aq)      	1.18231e-013	         10.055  pmc       
-     R(18O) CO2(aq)      	2.07916e-003	         36.885  permil    
-     R(18O) HCO3-        	1.99520e-003	        -4.9893  permil    
-     R(13C) HCO3-        	1.11572e-002	        -2.0531  permil    
-     R(14C) HCO3-        	1.20298e-013	          10.23  pmc       
-     R(18O) CO3-2        	1.99520e-003	        -4.9893  permil    
-     R(13C) CO3-2        	1.11412e-002	        -3.4852  permil    
-     R(14C) CO3-2        	1.19953e-013	         10.201  pmc       
-     R(18O) Calcite      	2.05264e-003	         23.657  permil    
-     R(13C) Calcite      	1.11793e-002	       -0.07651  permil    
-     R(14C) Calcite      	1.20775e-013	         10.271  pmc       
-
---------------------------------Isotope Alphas---------------------------------
-
-                                                              1000ln(Alpha)
-                                                         ----------------------
-     Isotope Ratio                   Solution alpha      Solution        25.0 C
-
-Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
-Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
-Alpha 18O O2(aq)/H2O(l)                           1  -2.2591e-009             0
-Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1  -1.5543e-012             0
-Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
-Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1  -1.6069e-009             0
-Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
-Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
-Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
-Alpha 13C Calcite/CO2(aq)                    1.0107        10.641        10.641
-Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	C                5.840e-003  5.823e-003
-	Ca               2.451e-003  2.444e-003
-	[13C]            6.506e-005  6.487e-005
-	[14C]            7.005e-016  6.984e-016
-	[18O]            1.109e-001  1.106e-001
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   6.989      Charge balance
-                                       pe  =  11.086      Adjusted to redox equilibrium
-                        Activity of water  =   0.998
-                           Ionic strength  =  7.138e-003
-                       Mass of water (kg)  =  9.971e-001
-                 Total alkalinity (eq/kg)  =  4.902e-003
-                       Total CO2 (mol/kg)  =  5.840e-003
-                      Temperature (deg C)  =  25.00
-                  Electrical balance (eq)  = -4.756e-015
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =   9
-                                  Total H  = 1.110126e+002
-                                  Total O  = 5.540996e+001
-
-----------------------------Distribution of species----------------------------
-
-                                               Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
-
-   H3O+           1.111e-007  1.027e-007    -6.954    -6.989    -0.034     (0)  
-   OH-            1.063e-007  9.713e-008    -6.973    -7.013    -0.039     (0)  
-   H2O            5.556e+001  9.980e-001     1.745    -0.001     0.000     18.07
-C(-4)        0.000e+000
-   CH4            0.000e+000  0.000e+000  -123.198  -123.198     0.001     (0)  
-C(4)         5.840e-003
-   HCO3-          4.704e-003  4.303e-003    -2.328    -2.366    -0.039     (0)  
-   CO2            9.958e-004  9.974e-004    -3.002    -3.001     0.001     (0)  
-   CaHCO3+        9.932e-005  9.111e-005    -4.003    -4.040    -0.037     (0)  
-   HCO2[18O]-     9.384e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   HC[18O]O2-     9.384e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-     9.384e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   CaCO3          5.461e-006  5.470e-006    -5.263    -5.262     0.001     (0)  
-   CO[18O]        4.141e-006  4.148e-006    -5.383    -5.382     0.001     (0)  
-   CO3-2          2.801e-006  1.962e-006    -5.553    -5.707    -0.155     (0)  
-   CaHCO2[18O]+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaCO2[18O]     3.268e-008  3.274e-008    -7.486    -7.485     0.001     (0)  
-   HC[18O]O[18O]-  1.872e-008  1.713e-008    -7.728    -7.766    -0.039     (0)  
-   HCO[18O]2-     1.872e-008  1.713e-008    -7.728    -7.766    -0.039     (0)  
-   HC[18O]2O-     1.872e-008  1.713e-008    -7.728    -7.766    -0.039     (0)  
-   CO2[18O]-2     1.677e-008  1.175e-008    -7.776    -7.930    -0.155     (0)  
-Ca           2.451e-003
-   Ca+2           2.345e-003  1.659e-003    -2.630    -2.780    -0.150     (0)  
-   CaHCO3+        9.932e-005  9.111e-005    -4.003    -4.040    -0.037     (0)  
-   CaCO3          5.461e-006  5.470e-006    -5.263    -5.262     0.001     (0)  
-   CaH[13C]O3+    1.108e-006  1.017e-006    -5.955    -5.993    -0.037     (0)  
-   CaHCO2[18O]+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   Ca[13C]O3      6.084e-008  6.094e-008    -7.216    -7.215     0.001     (0)  
-   CaCO2[18O]     3.268e-008  3.274e-008    -7.486    -7.485     0.001     (0)  
-H(0)         1.007e-039
-   H2             5.037e-040  5.045e-040   -39.298   -39.297     0.001     (0)  
-O(0)         3.270e-014
-   O2             1.628e-014  1.631e-014   -13.788   -13.788     0.001     (0)  
-   O[18O]         6.498e-017  6.509e-017   -16.187   -16.186     0.001     (0)  
-[13C](-4)    0.000e+000
-   [13C]H4        0.000e+000  0.000e+000  -125.154  -125.154     0.001     (0)  
-[13C](4)     6.506e-005
-   H[13C]O3-      5.248e-005  4.801e-005    -4.280    -4.319    -0.039     (0)  
-   [13C]O2        1.101e-005  1.103e-005    -4.958    -4.957     0.001     (0)  
-   CaH[13C]O3+    1.108e-006  1.017e-006    -5.955    -5.993    -0.037     (0)  
-   H[13C]O2[18O]-  1.047e-007  9.579e-008    -6.980    -7.019    -0.039     (0)  
-   H[13C][18O]O2-  1.047e-007  9.579e-008    -6.980    -7.019    -0.039     (0)  
-   H[13C]O[18O]O-  1.047e-007  9.579e-008    -6.980    -7.019    -0.039     (0)  
-   Ca[13C]O3      6.084e-008  6.094e-008    -7.216    -7.215     0.001     (0)  
-   [13C]O[18O]    4.580e-008  4.588e-008    -7.339    -7.338     0.001     (0)  
-   [13C]O3-2      3.121e-008  2.186e-008    -7.506    -7.660    -0.155     (0)  
-   CaH[13C]O[18O]O+  2.211e-009  2.028e-009    -8.655    -8.693    -0.037     (0)  
-   CaH[13C][18O]O2+  2.211e-009  2.028e-009    -8.655    -8.693    -0.037     (0)  
-   CaH[13C]O2[18O]+  2.211e-009  2.028e-009    -8.655    -8.693    -0.037     (0)  
-   Ca[13C]O2[18O]  3.641e-010  3.647e-010    -9.439    -9.438     0.001     (0)  
-   H[13C][18O]O[18O]-  2.089e-010  1.911e-010    -9.680    -9.719    -0.039     (0)  
-   H[13C][18O]2O-  2.089e-010  1.911e-010    -9.680    -9.719    -0.039     (0)  
-   H[13C]O[18O]2-  2.089e-010  1.911e-010    -9.680    -9.719    -0.039     (0)  
-   [13C]O2[18O]-2  1.868e-010  1.309e-010    -9.729    -9.883    -0.155     (0)  
-[14C](-4)    0.000e+000
-   [14C]H4        0.000e+000  0.000e+000  -136.126  -136.125     0.001     (0)  
-[14C](4)     7.005e-016
-   H[14C]O3-      5.658e-016  5.177e-016   -15.247   -15.286    -0.039     (0)  
-   [14C]O2        1.177e-016  1.179e-016   -15.929   -15.928     0.001     (0)  
-   CaH[14C]O3+    1.195e-017  1.096e-017   -16.923   -16.960    -0.037     (0)  
-   H[14C][18O]O2-  1.129e-018  1.033e-018   -17.947   -17.986    -0.039     (0)  
-   H[14C]O[18O]O-  1.129e-018  1.033e-018   -17.947   -17.986    -0.039     (0)  
-   H[14C]O2[18O]-  1.129e-018  1.033e-018   -17.947   -17.986    -0.039     (0)  
-   Ca[14C]O3      6.550e-019  6.561e-019   -18.184   -18.183     0.001     (0)  
-   [14C]O[18O]    4.896e-019  4.904e-019   -18.310   -18.309     0.001     (0)  
-   [14C]O3-2      3.360e-019  2.354e-019   -18.474   -18.628    -0.155     (0)  
-   CaH[14C]O2[18O]+  2.384e-020  2.187e-020   -19.623   -19.660    -0.037     (0)  
-   CaH[14C][18O]O2+  2.384e-020  2.187e-020   -19.623   -19.660    -0.037     (0)  
-   CaH[14C]O[18O]O+  2.384e-020  2.187e-020   -19.623   -19.660    -0.037     (0)  
-   Ca[14C]O2[18O]  3.921e-021  3.927e-021   -20.407   -20.406     0.001     (0)  
-   H[14C][18O]O[18O]-  2.252e-021  2.061e-021   -20.647   -20.686    -0.039     (0)  
-   H[14C]O[18O]2-  2.252e-021  2.061e-021   -20.647   -20.686    -0.039     (0)  
-   H[14C][18O]2O-  2.252e-021  2.061e-021   -20.647   -20.686    -0.039     (0)  
-   [14C]O2[18O]-2  2.011e-021  1.409e-021   -20.697   -20.851    -0.155     (0)  
-[18O](-2)    1.109e-001
-   H2[18O]        1.108e-001  1.991e-003    -0.955    -2.701    -1.746     (0)  
-   HCO2[18O]-     9.384e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   HC[18O]O2-     9.384e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-     9.384e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   CO[18O]        4.141e-006  4.148e-006    -5.383    -5.382     0.001     (0)  
-   CaHCO2[18O]+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-[18O](0)     6.511e-017
-   O[18O]         6.498e-017  6.509e-017   -16.187   -16.186     0.001     (0)  
-   [18O]2         6.483e-020  6.493e-020   -19.188   -19.188     0.001     (0)  
-
-------------------------------Saturation indices-------------------------------
-
-	Phase               SI   log IAP   log K(298 K,   1 atm)
-
-	[13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
-	[13C]H4(g)     -122.29   -125.15   -2.86  [13C]H4
-	[13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
-	[13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
-	[14C][18O]2(g)  -19.82    -21.33   -1.50  [14C][18O]2
-	[14C]H4(g)     -133.26   -136.12   -2.86  [14C]H4
-	[14C]O2(g)      -14.46    -15.93   -1.47  [14C]O2
-	[14C]O[18O](g)  -16.84    -18.63   -1.79  [14C]O[18O]
-	[18O]2(g)       -16.90    -19.19   -2.29  [18O]2
-	C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
-	Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
-	Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
-	Ca[13C]O3(s)     -1.96      6.24    8.20  Ca[13C]O3
-	Ca[13C]O[18O]2(s)  -6.86      0.84    7.69  Ca[13C]O[18O]2
-	Ca[14C][18O]3(s) -20.99    -12.83    8.15  Ca[14C][18O]3
-	Ca[14C]O2[18O](s) -15.14     -7.43    7.70  Ca[14C]O2[18O]
-	Ca[14C]O3(s)    -12.93     -4.73    8.19  Ca[14C]O3
-	Ca[14C]O[18O]2(s) -17.82    -10.13    7.69  Ca[14C]O[18O]2
-	CaC[18O]3(s)     -8.07      0.09    8.16  CaC[18O]3
-	CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
-	CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
-	Calcite          -0.01     -8.49   -8.48  CaCO3
-	CH4(g)         -120.34   -123.20   -2.86  CH4
-	CO2(g)           -1.53     -3.00   -1.47  CO2
-	CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-	H2(g)           -36.15    -39.30   -3.15  H2
-	H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
-	H2O(g)           -1.51     -0.00    1.51  H2O
-	O2(g)           -10.90    -13.79   -2.89  O2
-	O[18O](g)       -13.60    -16.49   -2.89  O[18O]
-
-
-Reaction step 62.
-
-Using solution 1.	
-Using solid solution assemblage 1.	With [14C]
-Using reaction 1.	
-
-Reaction 1.	
-
-	 5.000e-004 moles of the following reaction have been added:
-
-	                 Relative
-	Reactant            moles
-
-	CaCO2[18O](s)        0.00608
-	CaCO[18O]2(s)        0.00001
-	CaC[18O]3(s)         0.00000
-	Ca[13C]O2[18O](s)      0.00007
-	Ca[13C]O3(s)         0.01101
-	Ca[13C]O[18O]2(s)      0.00000
-	Ca[13C][18O]3(s)      0.00000
-	Calcite              0.98283
-
-	                 Relative
-	Element             moles
-	C                    0.98893
-	Ca                   1.00000
-	O                    2.99384
-	[13C]                0.01108
-	[18O]                0.00618
-
-----------------------------------User print-----------------------------------
-
-Calcite added:            62  3.1000e-002  5.0000e-004 
-
---------------------------------Solid solutions--------------------------------
-
-
-Solid solution                Component        Moles  Delta moles   Mole fract
-
-Calcite                                    2.86e-002
-                                Calcite    2.81e-002    4.91e-004    9.83e-001
-                          CaCO2[18O](s)    1.73e-004    3.03e-006    6.05e-003
-                          CaCO[18O]2(s)    3.55e-007    6.21e-009    1.24e-005
-                           CaC[18O]3(s)    2.43e-010    4.25e-012    8.50e-009
-                           Ca[13C]O3(s)    3.14e-004    5.50e-006    1.10e-002
-                      Ca[13C]O2[18O](s)    1.93e-006    3.39e-008    6.77e-005
-                      Ca[13C]O[18O]2(s)    3.97e-009    6.96e-011    1.39e-007
-                       Ca[13C][18O]3(s)    2.71e-012    4.76e-014    9.50e-011
-                           Ca[14C]O3(s)    3.34e-015    1.01e-017    1.17e-013
-                      Ca[14C]O2[18O](s)    2.06e-017    6.21e-020    7.20e-016
-                      Ca[14C]O[18O]2(s)    4.22e-020    1.28e-022    1.48e-018
-                       Ca[14C][18O]3(s)    2.89e-023    8.73e-026    1.01e-021
-
---------------------------------Isotope Ratios---------------------------------
-
-            Isotope Ratio	       Ratio	    Input Units
-
-     R(18O)              	1.99520e-003	        -4.9876  permil    
-     R(13C)              	1.11411e-002	        -3.4978  permil    
-     R(14C)              	1.18200e-013	         10.052  pmc       
-     R(18O) H2O(l)       	1.99520e-003	        -4.9891  permil    
-     R(18O) OH-          	1.92123e-003	        -41.877  permil    
-     R(18O) H3O+         	2.04133e-003	         18.019  permil    
-     R(18O) O2(aq)       	1.99520e-003	        -4.9891  permil    
-     R(13C) CO2(aq)      	1.10614e-002	        -10.629  permil    
-     R(14C) CO2(aq)      	1.16513e-013	         9.9085  pmc       
-     R(18O) CO2(aq)      	2.07916e-003	         36.885  permil    
-     R(18O) HCO3-        	1.99520e-003	        -4.9891  permil    
-     R(13C) HCO3-        	1.11576e-002	         -2.022  permil    
-     R(14C) HCO3-        	1.18549e-013	         10.082  pmc       
-     R(18O) CO3-2        	1.99520e-003	        -4.9891  permil    
-     R(13C) CO3-2        	1.11416e-002	        -3.4541  permil    
-     R(14C) CO3-2        	1.18209e-013	         10.053  pmc       
-     R(18O) Calcite      	2.05264e-003	         23.657  permil    
-     R(13C) Calcite      	1.11797e-002	      -0.045306  permil    
-     R(14C) Calcite      	1.19019e-013	         10.122  pmc       
-
---------------------------------Isotope Alphas---------------------------------
-
-                                                              1000ln(Alpha)
-                                                         ----------------------
-     Isotope Ratio                   Solution alpha      Solution        25.0 C
-
-Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
-Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
-Alpha 18O O2(aq)/H2O(l)                           1  -2.2747e-009             0
-Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1  -4.5519e-012             0
-Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
-Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1  -1.6361e-009             0
-Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
-Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
-Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
-Alpha 13C Calcite/CO2(aq)                    1.0107        10.641        10.641
-Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	C                5.840e-003  5.823e-003
-	Ca               2.451e-003  2.444e-003
-	[13C]            6.506e-005  6.487e-005
-	[14C]            6.903e-016  6.883e-016
-	[18O]            1.109e-001  1.106e-001
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   6.989      Charge balance
-                                       pe  =  10.980      Adjusted to redox equilibrium
-                        Activity of water  =   0.998
-                           Ionic strength  =  7.138e-003
-                       Mass of water (kg)  =  9.971e-001
-                 Total alkalinity (eq/kg)  =  4.902e-003
-                       Total CO2 (mol/kg)  =  5.840e-003
-                      Temperature (deg C)  =  25.00
-                  Electrical balance (eq)  = -4.760e-015
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =   9
-                                  Total H  = 1.110126e+002
-                                  Total O  = 5.540996e+001
-
-----------------------------Distribution of species----------------------------
-
-                                               Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
-
-   H3O+           1.111e-007  1.027e-007    -6.954    -6.989    -0.034     (0)  
-   OH-            1.063e-007  9.713e-008    -6.973    -7.013    -0.039     (0)  
-   H2O            5.556e+001  9.980e-001     1.745    -0.001     0.000     18.07
-C(-4)        0.000e+000
-   CH4            0.000e+000  0.000e+000  -122.355  -122.354     0.001     (0)  
-C(4)         5.840e-003
-   HCO3-          4.704e-003  4.303e-003    -2.328    -2.366    -0.039     (0)  
-   CO2            9.958e-004  9.974e-004    -3.002    -3.001     0.001     (0)  
-   CaHCO3+        9.932e-005  9.111e-005    -4.003    -4.040    -0.037     (0)  
-   HC[18O]O2-     9.384e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-     9.384e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   HCO2[18O]-     9.384e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   CaCO3          5.461e-006  5.470e-006    -5.263    -5.262     0.001     (0)  
-   CO[18O]        4.141e-006  4.148e-006    -5.383    -5.382     0.001     (0)  
-   CO3-2          2.801e-006  1.962e-006    -5.553    -5.707    -0.155     (0)  
-   CaHCO2[18O]+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaCO2[18O]     3.268e-008  3.274e-008    -7.486    -7.485     0.001     (0)  
-   HC[18O]O[18O]-  1.872e-008  1.713e-008    -7.728    -7.766    -0.039     (0)  
-   HCO[18O]2-     1.872e-008  1.713e-008    -7.728    -7.766    -0.039     (0)  
-   HC[18O]2O-     1.872e-008  1.713e-008    -7.728    -7.766    -0.039     (0)  
-   CO2[18O]-2     1.677e-008  1.175e-008    -7.776    -7.930    -0.155     (0)  
-Ca           2.451e-003
-   Ca+2           2.345e-003  1.659e-003    -2.630    -2.780    -0.150     (0)  
-   CaHCO3+        9.932e-005  9.111e-005    -4.003    -4.040    -0.037     (0)  
-   CaCO3          5.461e-006  5.470e-006    -5.263    -5.262     0.001     (0)  
-   CaH[13C]O3+    1.108e-006  1.017e-006    -5.955    -5.993    -0.037     (0)  
-   CaHCO2[18O]+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   Ca[13C]O3      6.084e-008  6.094e-008    -7.216    -7.215     0.001     (0)  
-   CaCO2[18O]     3.268e-008  3.274e-008    -7.486    -7.485     0.001     (0)  
-H(0)         1.637e-039
-   H2             8.186e-040  8.199e-040   -39.087   -39.086     0.001     (0)  
-O(0)         1.238e-014
-   O2             6.166e-015  6.176e-015   -14.210   -14.209     0.001     (0)  
-   O[18O]         2.460e-017  2.465e-017   -16.609   -16.608     0.001     (0)  
-[13C](-4)    0.000e+000
-   [13C]H4        0.000e+000  0.000e+000  -124.311  -124.310     0.001     (0)  
-[13C](4)     6.506e-005
-   H[13C]O3-      5.248e-005  4.801e-005    -4.280    -4.319    -0.039     (0)  
-   [13C]O2        1.101e-005  1.103e-005    -4.958    -4.957     0.001     (0)  
-   CaH[13C]O3+    1.108e-006  1.017e-006    -5.955    -5.993    -0.037     (0)  
-   H[13C][18O]O2-  1.047e-007  9.579e-008    -6.980    -7.019    -0.039     (0)  
-   H[13C]O[18O]O-  1.047e-007  9.579e-008    -6.980    -7.019    -0.039     (0)  
-   H[13C]O2[18O]-  1.047e-007  9.579e-008    -6.980    -7.019    -0.039     (0)  
-   Ca[13C]O3      6.084e-008  6.094e-008    -7.216    -7.215     0.001     (0)  
-   [13C]O[18O]    4.580e-008  4.588e-008    -7.339    -7.338     0.001     (0)  
-   [13C]O3-2      3.121e-008  2.186e-008    -7.506    -7.660    -0.155     (0)  
-   CaH[13C][18O]O2+  2.211e-009  2.028e-009    -8.655    -8.693    -0.037     (0)  
-   CaH[13C]O2[18O]+  2.211e-009  2.028e-009    -8.655    -8.693    -0.037     (0)  
-   CaH[13C]O[18O]O+  2.211e-009  2.028e-009    -8.655    -8.693    -0.037     (0)  
-   Ca[13C]O2[18O]  3.642e-010  3.648e-010    -9.439    -9.438     0.001     (0)  
-   H[13C][18O]O[18O]-  2.089e-010  1.911e-010    -9.680    -9.719    -0.039     (0)  
-   H[13C][18O]2O-  2.089e-010  1.911e-010    -9.680    -9.719    -0.039     (0)  
-   H[13C]O[18O]2-  2.089e-010  1.911e-010    -9.680    -9.719    -0.039     (0)  
-   [13C]O2[18O]-2  1.868e-010  1.309e-010    -9.729    -9.883    -0.155     (0)  
-[14C](-4)    0.000e+000
-   [14C]H4        0.000e+000  0.000e+000  -135.288  -135.288     0.001     (0)  
-[14C](4)     6.903e-016
-   H[14C]O3-      5.576e-016  5.101e-016   -15.254   -15.292    -0.039     (0)  
-   [14C]O2        1.160e-016  1.162e-016   -15.935   -15.935     0.001     (0)  
-   CaH[14C]O3+    1.177e-017  1.080e-017   -16.929   -16.967    -0.037     (0)  
-   H[14C][18O]O2-  1.113e-018  1.018e-018   -17.954   -17.992    -0.039     (0)  
-   H[14C]O[18O]O-  1.113e-018  1.018e-018   -17.954   -17.992    -0.039     (0)  
-   H[14C]O2[18O]-  1.113e-018  1.018e-018   -17.954   -17.992    -0.039     (0)  
-   Ca[14C]O3      6.455e-019  6.466e-019   -18.190   -18.189     0.001     (0)  
-   [14C]O[18O]    4.825e-019  4.833e-019   -18.317   -18.316     0.001     (0)  
-   [14C]O3-2      3.311e-019  2.320e-019   -18.480   -18.635    -0.155     (0)  
-   CaH[14C]O2[18O]+  2.349e-020  2.155e-020   -19.629   -19.667    -0.037     (0)  
-   CaH[14C][18O]O2+  2.349e-020  2.155e-020   -19.629   -19.667    -0.037     (0)  
-   CaH[14C]O[18O]O+  2.349e-020  2.155e-020   -19.629   -19.667    -0.037     (0)  
-   Ca[14C]O2[18O]  3.864e-021  3.870e-021   -20.413   -20.412     0.001     (0)  
-   H[14C]O[18O]2-  2.220e-021  2.031e-021   -20.654   -20.692    -0.039     (0)  
-   H[14C][18O]2O-  2.220e-021  2.031e-021   -20.654   -20.692    -0.039     (0)  
-   H[14C][18O]O[18O]-  2.220e-021  2.031e-021   -20.654   -20.692    -0.039     (0)  
-   [14C]O2[18O]-2  1.982e-021  1.388e-021   -20.703   -20.857    -0.155     (0)  
-[18O](-2)    1.109e-001
-   H2[18O]        1.108e-001  1.991e-003    -0.955    -2.701    -1.746     (0)  
-   HCO2[18O]-     9.384e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   HC[18O]O2-     9.384e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-     9.384e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   CO[18O]        4.141e-006  4.148e-006    -5.383    -5.382     0.001     (0)  
-   CaHCO2[18O]+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-[18O](0)     2.465e-017
-   O[18O]         2.460e-017  2.465e-017   -16.609   -16.608     0.001     (0)  
-   [18O]2         2.455e-020  2.459e-020   -19.610   -19.609     0.001     (0)  
-
-------------------------------Saturation indices-------------------------------
-
-	Phase               SI   log IAP   log K(298 K,   1 atm)
-
-	[13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
-	[13C]H4(g)     -121.45   -124.31   -2.86  [13C]H4
-	[13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
-	[13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
-	[14C][18O]2(g)  -19.83    -21.33   -1.50  [14C][18O]2
-	[14C]H4(g)     -132.43   -135.29   -2.86  [14C]H4
-	[14C]O2(g)      -14.47    -15.93   -1.47  [14C]O2
-	[14C]O[18O](g)  -16.85    -18.63   -1.79  [14C]O[18O]
-	[18O]2(g)       -17.32    -19.61   -2.29  [18O]2
-	C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
-	Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
-	Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
-	Ca[13C]O3(s)     -1.96      6.24    8.20  Ca[13C]O3
-	Ca[13C]O[18O]2(s)  -6.86      0.84    7.69  Ca[13C]O[18O]2
-	Ca[14C][18O]3(s) -20.99    -12.84    8.15  Ca[14C][18O]3
-	Ca[14C]O2[18O](s) -15.14     -7.44    7.70  Ca[14C]O2[18O]
-	Ca[14C]O3(s)    -12.93     -4.74    8.19  Ca[14C]O3
-	Ca[14C]O[18O]2(s) -17.83    -10.14    7.69  Ca[14C]O[18O]2
-	CaC[18O]3(s)     -8.07      0.09    8.16  CaC[18O]3
-	CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
-	CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
-	Calcite          -0.01     -8.49   -8.48  CaCO3
-	CH4(g)         -119.49   -122.35   -2.86  CH4
-	CO2(g)           -1.53     -3.00   -1.47  CO2
-	CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-	H2(g)           -35.94    -39.09   -3.15  H2
-	H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
-	H2O(g)           -1.51     -0.00    1.51  H2O
-	O2(g)           -11.32    -14.21   -2.89  O2
-	O[18O](g)       -14.02    -16.91   -2.89  O[18O]
-
-
-Reaction step 63.
-
-Using solution 1.	
-Using solid solution assemblage 1.	With [14C]
-Using reaction 1.	
-
-Reaction 1.	
-
-	 5.000e-004 moles of the following reaction have been added:
-
-	                 Relative
-	Reactant            moles
-
-	CaCO2[18O](s)        0.00608
-	CaCO[18O]2(s)        0.00001
-	CaC[18O]3(s)         0.00000
-	Ca[13C]O2[18O](s)      0.00007
-	Ca[13C]O3(s)         0.01101
-	Ca[13C]O[18O]2(s)      0.00000
-	Ca[13C][18O]3(s)      0.00000
-	Calcite              0.98283
-
-	                 Relative
-	Element             moles
-	C                    0.98893
-	Ca                   1.00000
-	O                    2.99384
-	[13C]                0.01108
-	[18O]                0.00618
-
-----------------------------------User print-----------------------------------
-
-Calcite added:            63  3.1500e-002  5.0000e-004 
-
---------------------------------Solid solutions--------------------------------
-
-
-Solid solution                Component        Moles  Delta moles   Mole fract
-
-Calcite                                    2.91e-002
-                                Calcite    2.86e-002    4.91e-004    9.83e-001
-                          CaCO2[18O](s)    1.76e-004    3.03e-006    6.05e-003
-                          CaCO[18O]2(s)    3.61e-007    6.21e-009    1.24e-005
-                           CaC[18O]3(s)    2.47e-010    4.25e-012    8.50e-009
-                           Ca[13C]O3(s)    3.19e-004    5.50e-006    1.10e-002
-                      Ca[13C]O2[18O](s)    1.97e-006    3.39e-008    6.77e-005
-                      Ca[13C]O[18O]2(s)    4.04e-009    6.96e-011    1.39e-007
-                       Ca[13C][18O]3(s)    2.76e-012    4.76e-014    9.50e-011
-                           Ca[14C]O3(s)    3.35e-015    9.80e-018    1.15e-013
-                      Ca[14C]O2[18O](s)    2.06e-017    6.03e-020    7.10e-016
-                      Ca[14C]O[18O]2(s)    4.23e-020    1.24e-022    1.46e-018
-                       Ca[14C][18O]3(s)    2.90e-023    8.48e-026    9.97e-022
-
---------------------------------Isotope Ratios---------------------------------
-
-            Isotope Ratio	       Ratio	    Input Units
-
-     R(18O)              	1.99520e-003	        -4.9875  permil    
-     R(13C)              	1.11414e-002	        -3.4676  permil    
-     R(14C)              	1.16507e-013	          9.908  pmc       
-     R(18O) H2O(l)       	1.99520e-003	         -4.989  permil    
-     R(18O) OH-          	1.92123e-003	        -41.876  permil    
-     R(18O) H3O+         	2.04133e-003	         18.019  permil    
-     R(18O) O2(aq)       	1.99520e-003	         -4.989  permil    
-     R(13C) CO2(aq)      	1.10617e-002	        -10.599  permil    
-     R(14C) CO2(aq)      	1.14844e-013	         9.7666  pmc       
-     R(18O) CO2(aq)      	2.07916e-003	         36.885  permil    
-     R(18O) HCO3-        	1.99520e-003	         -4.989  permil    
-     R(13C) HCO3-        	1.11579e-002	        -1.9917  permil    
-     R(14C) HCO3-        	1.16851e-013	         9.9373  pmc       
-     R(18O) CO3-2        	1.99520e-003	         -4.989  permil    
-     R(13C) CO3-2        	1.11419e-002	        -3.4239  permil    
-     R(14C) CO3-2        	1.16516e-013	         9.9088  pmc       
-     R(18O) Calcite      	2.05264e-003	         23.657  permil    
-     R(13C) Calcite      	1.11800e-002	      -0.014995  permil    
-     R(14C) Calcite      	1.17314e-013	         9.9767  pmc       
-
---------------------------------Isotope Alphas---------------------------------
-
-                                                              1000ln(Alpha)
-                                                         ----------------------
-     Isotope Ratio                   Solution alpha      Solution        25.0 C
-
-Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
-Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
-Alpha 18O O2(aq)/H2O(l)                           1  -2.2471e-009             0
-Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1  -8.8818e-013             0
-Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
-Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1  -1.6157e-009             0
-Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
-Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
-Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
-Alpha 13C Calcite/CO2(aq)                    1.0107        10.641        10.641
-Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	C                5.840e-003  5.823e-003
-	Ca               2.451e-003  2.444e-003
-	[13C]            6.506e-005  6.488e-005
-	[14C]            6.804e-016  6.784e-016
-	[18O]            1.109e-001  1.106e-001
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   6.989      Charge balance
-                                       pe  =  10.852      Adjusted to redox equilibrium
-                        Activity of water  =   0.998
-                           Ionic strength  =  7.138e-003
-                       Mass of water (kg)  =  9.971e-001
-                 Total alkalinity (eq/kg)  =  4.902e-003
-                       Total CO2 (mol/kg)  =  5.840e-003
-                      Temperature (deg C)  =  25.00
-                  Electrical balance (eq)  = -4.767e-015
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =   9
-                                  Total H  = 1.110126e+002
-                                  Total O  = 5.540996e+001
-
-----------------------------Distribution of species----------------------------
-
-                                               Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
-
-   H3O+           1.111e-007  1.027e-007    -6.954    -6.989    -0.034     (0)  
-   OH-            1.063e-007  9.713e-008    -6.973    -7.013    -0.039     (0)  
-   H2O            5.556e+001  9.980e-001     1.745    -0.001     0.000     18.07
-C(-4)        0.000e+000
-   CH4            0.000e+000  0.000e+000  -121.327  -121.326     0.001     (0)  
-C(4)         5.840e-003
-   HCO3-          4.704e-003  4.303e-003    -2.328    -2.366    -0.039     (0)  
-   CO2            9.958e-004  9.974e-004    -3.002    -3.001     0.001     (0)  
-   CaHCO3+        9.932e-005  9.111e-005    -4.003    -4.040    -0.037     (0)  
-   HCO[18O]O-     9.384e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   HCO2[18O]-     9.384e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   HC[18O]O2-     9.384e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   CaCO3          5.461e-006  5.470e-006    -5.263    -5.262     0.001     (0)  
-   CO[18O]        4.141e-006  4.148e-006    -5.383    -5.382     0.001     (0)  
-   CO3-2          2.801e-006  1.962e-006    -5.553    -5.707    -0.155     (0)  
-   CaHCO2[18O]+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaCO2[18O]     3.268e-008  3.274e-008    -7.486    -7.485     0.001     (0)  
-   HC[18O]O[18O]-  1.872e-008  1.713e-008    -7.728    -7.766    -0.039     (0)  
-   HCO[18O]2-     1.872e-008  1.713e-008    -7.728    -7.766    -0.039     (0)  
-   HC[18O]2O-     1.872e-008  1.713e-008    -7.728    -7.766    -0.039     (0)  
-   CO2[18O]-2     1.677e-008  1.175e-008    -7.776    -7.930    -0.155     (0)  
-Ca           2.451e-003
-   Ca+2           2.345e-003  1.659e-003    -2.630    -2.780    -0.150     (0)  
-   CaHCO3+        9.932e-005  9.111e-005    -4.003    -4.040    -0.037     (0)  
-   CaCO3          5.461e-006  5.470e-006    -5.263    -5.262     0.001     (0)  
-   CaH[13C]O3+    1.108e-006  1.017e-006    -5.955    -5.993    -0.037     (0)  
-   CaHCO2[18O]+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   Ca[13C]O3      6.084e-008  6.094e-008    -7.216    -7.215     0.001     (0)  
-   CaCO2[18O]     3.268e-008  3.274e-008    -7.486    -7.485     0.001     (0)  
-H(0)         2.958e-039
-   H2             1.479e-039  1.481e-039   -38.830   -38.829     0.001     (0)  
-O(0)         3.793e-015
-   O2             1.889e-015  1.892e-015   -14.724   -14.723     0.001     (0)  
-   O[18O]         7.538e-018  7.550e-018   -17.123   -17.122     0.001     (0)  
-[13C](-4)    0.000e+000
-   [13C]H4        0.000e+000  0.000e+000  -123.283  -123.283     0.001     (0)  
-[13C](4)     6.506e-005
-   H[13C]O3-      5.248e-005  4.801e-005    -4.280    -4.319    -0.039     (0)  
-   [13C]O2        1.102e-005  1.103e-005    -4.958    -4.957     0.001     (0)  
-   CaH[13C]O3+    1.108e-006  1.017e-006    -5.955    -5.993    -0.037     (0)  
-   H[13C]O[18O]O-  1.047e-007  9.580e-008    -6.980    -7.019    -0.039     (0)  
-   H[13C]O2[18O]-  1.047e-007  9.580e-008    -6.980    -7.019    -0.039     (0)  
-   H[13C][18O]O2-  1.047e-007  9.580e-008    -6.980    -7.019    -0.039     (0)  
-   Ca[13C]O3      6.084e-008  6.094e-008    -7.216    -7.215     0.001     (0)  
-   [13C]O[18O]    4.581e-008  4.588e-008    -7.339    -7.338     0.001     (0)  
-   [13C]O3-2      3.121e-008  2.186e-008    -7.506    -7.660    -0.155     (0)  
-   CaH[13C]O2[18O]+  2.211e-009  2.028e-009    -8.655    -8.693    -0.037     (0)  
-   CaH[13C]O[18O]O+  2.211e-009  2.028e-009    -8.655    -8.693    -0.037     (0)  
-   CaH[13C][18O]O2+  2.211e-009  2.028e-009    -8.655    -8.693    -0.037     (0)  
-   Ca[13C]O2[18O]  3.642e-010  3.648e-010    -9.439    -9.438     0.001     (0)  
-   H[13C][18O]O[18O]-  2.089e-010  1.911e-010    -9.680    -9.719    -0.039     (0)  
-   H[13C][18O]2O-  2.089e-010  1.911e-010    -9.680    -9.719    -0.039     (0)  
-   H[13C]O[18O]2-  2.089e-010  1.911e-010    -9.680    -9.719    -0.039     (0)  
-   [13C]O2[18O]-2  1.868e-010  1.309e-010    -9.729    -9.883    -0.155     (0)  
-[14C](-4)    0.000e+000
-   [14C]H4        0.000e+000  0.000e+000  -134.267  -134.266     0.001     (0)  
-[14C](4)     6.804e-016
-   H[14C]O3-      5.496e-016  5.028e-016   -15.260   -15.299    -0.039     (0)  
-   [14C]O2        1.144e-016  1.146e-016   -15.942   -15.941     0.001     (0)  
-   CaH[14C]O3+    1.161e-017  1.065e-017   -16.935   -16.973    -0.037     (0)  
-   H[14C][18O]O2-  1.097e-018  1.003e-018   -17.960   -17.999    -0.039     (0)  
-   H[14C]O[18O]O-  1.097e-018  1.003e-018   -17.960   -17.999    -0.039     (0)  
-   H[14C]O2[18O]-  1.097e-018  1.003e-018   -17.960   -17.999    -0.039     (0)  
-   Ca[14C]O3      6.362e-019  6.373e-019   -18.196   -18.196     0.001     (0)  
-   [14C]O[18O]    4.756e-019  4.763e-019   -18.323   -18.322     0.001     (0)  
-   [14C]O3-2      3.264e-019  2.286e-019   -18.486   -18.641    -0.155     (0)  
-   CaH[14C]O2[18O]+  2.316e-020  2.124e-020   -19.635   -19.673    -0.037     (0)  
-   CaH[14C][18O]O2+  2.316e-020  2.124e-020   -19.635   -19.673    -0.037     (0)  
-   CaH[14C]O[18O]O+  2.316e-020  2.124e-020   -19.635   -19.673    -0.037     (0)  
-   Ca[14C]O2[18O]  3.808e-021  3.815e-021   -20.419   -20.419     0.001     (0)  
-   H[14C][18O]2O-  2.188e-021  2.002e-021   -20.660   -20.699    -0.039     (0)  
-   H[14C][18O]O[18O]-  2.188e-021  2.002e-021   -20.660   -20.699    -0.039     (0)  
-   H[14C]O[18O]2-  2.188e-021  2.002e-021   -20.660   -20.699    -0.039     (0)  
-   [14C]O2[18O]-2  1.954e-021  1.369e-021   -20.709   -20.864    -0.155     (0)  
-[18O](-2)    1.109e-001
-   H2[18O]        1.108e-001  1.991e-003    -0.955    -2.701    -1.746     (0)  
-   HCO2[18O]-     9.384e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   HC[18O]O2-     9.384e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-     9.384e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   CO[18O]        4.141e-006  4.148e-006    -5.383    -5.382     0.001     (0)  
-   CaHCO2[18O]+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-[18O](0)     7.553e-018
-   O[18O]         7.538e-018  7.550e-018   -17.123   -17.122     0.001     (0)  
-   [18O]2         7.519e-021  7.532e-021   -20.124   -20.123     0.001     (0)  
-
-------------------------------Saturation indices-------------------------------
-
-	Phase               SI   log IAP   log K(298 K,   1 atm)
-
-	[13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
-	[13C]H4(g)     -120.42   -123.28   -2.86  [13C]H4
-	[13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
-	[13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
-	[14C][18O]2(g)  -19.84    -21.34   -1.50  [14C][18O]2
-	[14C]H4(g)     -131.41   -134.27   -2.86  [14C]H4
-	[14C]O2(g)      -14.47    -15.94   -1.47  [14C]O2
-	[14C]O[18O](g)  -16.85    -18.64   -1.79  [14C]O[18O]
-	[18O]2(g)       -17.83    -20.12   -2.29  [18O]2
-	C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
-	Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
-	Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
-	Ca[13C]O3(s)     -1.96      6.24    8.20  Ca[13C]O3
-	Ca[13C]O[18O]2(s)  -6.86      0.84    7.69  Ca[13C]O[18O]2
-	Ca[14C][18O]3(s) -21.00    -12.85    8.15  Ca[14C][18O]3
-	Ca[14C]O2[18O](s) -15.15     -7.45    7.70  Ca[14C]O2[18O]
-	Ca[14C]O3(s)    -12.94     -4.75    8.19  Ca[14C]O3
-	Ca[14C]O[18O]2(s) -17.84    -10.15    7.69  Ca[14C]O[18O]2
-	CaC[18O]3(s)     -8.07      0.09    8.16  CaC[18O]3
-	CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
-	CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
-	Calcite          -0.01     -8.49   -8.48  CaCO3
-	CH4(g)         -118.47   -121.33   -2.86  CH4
-	CO2(g)           -1.53     -3.00   -1.47  CO2
-	CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-	H2(g)           -35.68    -38.83   -3.15  H2
-	H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
-	H2O(g)           -1.51     -0.00    1.51  H2O
-	O2(g)           -11.83    -14.72   -2.89  O2
-	O[18O](g)       -14.53    -17.42   -2.89  O[18O]
-
-
-Reaction step 64.
-
-Using solution 1.	
-Using solid solution assemblage 1.	With [14C]
-Using reaction 1.	
-
-Reaction 1.	
-
-	 5.000e-004 moles of the following reaction have been added:
-
-	                 Relative
-	Reactant            moles
-
-	CaCO2[18O](s)        0.00608
-	CaCO[18O]2(s)        0.00001
-	CaC[18O]3(s)         0.00000
-	Ca[13C]O2[18O](s)      0.00007
-	Ca[13C]O3(s)         0.01101
-	Ca[13C]O[18O]2(s)      0.00000
-	Ca[13C][18O]3(s)      0.00000
-	Calcite              0.98283
-
-	                 Relative
-	Element             moles
-	C                    0.98893
-	Ca                   1.00000
-	O                    2.99384
-	[13C]                0.01108
-	[18O]                0.00618
-
-----------------------------------User print-----------------------------------
-
-Calcite added:            64  3.2000e-002  5.0000e-004 
-
---------------------------------Solid solutions--------------------------------
-
-
-Solid solution                Component        Moles  Delta moles   Mole fract
-
-Calcite                                    2.96e-002
-                                Calcite    2.91e-002    4.91e-004    9.83e-001
-                          CaCO2[18O](s)    1.79e-004    3.03e-006    6.05e-003
-                          CaCO[18O]2(s)    3.67e-007    6.21e-009    1.24e-005
-                           CaC[18O]3(s)    2.51e-010    4.25e-012    8.50e-009
-                           Ca[13C]O3(s)    3.25e-004    5.50e-006    1.10e-002
-                      Ca[13C]O2[18O](s)    2.00e-006    3.39e-008    6.77e-005
-                      Ca[13C]O[18O]2(s)    4.11e-009    6.96e-011    1.39e-007
-                       Ca[13C][18O]3(s)    2.81e-012    4.76e-014    9.50e-011
-                           Ca[14C]O3(s)    3.36e-015    9.52e-018    1.14e-013
-                      Ca[14C]O2[18O](s)    2.07e-017    5.86e-020    7.00e-016
-                      Ca[14C]O[18O]2(s)    4.25e-020    1.20e-022    1.44e-018
-                       Ca[14C][18O]3(s)    2.91e-023    8.24e-026    9.83e-022
-
---------------------------------Isotope Ratios---------------------------------
-
-            Isotope Ratio	       Ratio	    Input Units
-
-     R(18O)              	1.99520e-003	        -4.9873  permil    
-     R(13C)              	1.11418e-002	        -3.4383  permil    
-     R(14C)              	1.14862e-013	         9.7681  pmc       
-     R(18O) H2O(l)       	1.99520e-003	        -4.9889  permil    
-     R(18O) OH-          	1.92123e-003	        -41.876  permil    
-     R(18O) H3O+         	2.04133e-003	         18.019  permil    
-     R(18O) O2(aq)       	1.99520e-003	        -4.9889  permil    
-     R(13C) CO2(aq)      	1.10620e-002	         -10.57  permil    
-     R(14C) CO2(aq)      	1.13222e-013	         9.6287  pmc       
-     R(18O) CO2(aq)      	2.07916e-003	         36.885  permil    
-     R(18O) HCO3-        	1.99520e-003	        -4.9889  permil    
-     R(13C) HCO3-        	1.11583e-002	        -1.9623  permil    
-     R(14C) HCO3-        	1.15201e-013	         9.7969  pmc       
-     R(18O) CO3-2        	1.99520e-003	        -4.9889  permil    
-     R(13C) CO3-2        	1.11422e-002	        -3.3946  permil    
-     R(14C) CO3-2        	1.14870e-013	         9.7688  pmc       
-     R(18O) Calcite      	2.05264e-003	         23.658  permil    
-     R(13C) Calcite      	1.11804e-002	       0.014461  permil    
-     R(14C) Calcite      	1.15658e-013	         9.8358  pmc       
-
---------------------------------Isotope Alphas---------------------------------
-
-                                                              1000ln(Alpha)
-                                                         ----------------------
-     Isotope Ratio                   Solution alpha      Solution        25.0 C
-
-Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
-Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
-Alpha 18O O2(aq)/H2O(l)                           1  -2.2405e-009             0
-Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1  -6.9944e-012             0
-Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
-Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1  -1.6519e-009             0
-Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
-Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
-Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
-Alpha 13C Calcite/CO2(aq)                    1.0107        10.641        10.641
-Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	C                5.840e-003  5.823e-003
-	Ca               2.451e-003  2.444e-003
-	[13C]            6.507e-005  6.488e-005
-	[14C]            6.708e-016  6.688e-016
-	[18O]            1.109e-001  1.106e-001
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   6.989      Charge balance
-                                       pe  =  10.955      Adjusted to redox equilibrium
-                        Activity of water  =   0.998
-                           Ionic strength  =  7.138e-003
-                       Mass of water (kg)  =  9.971e-001
-                 Total alkalinity (eq/kg)  =  4.902e-003
-                       Total CO2 (mol/kg)  =  5.840e-003
-                      Temperature (deg C)  =  25.00
-                  Electrical balance (eq)  = -4.779e-015
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =   9
-                                  Total H  = 1.110126e+002
-                                  Total O  = 5.540996e+001
-
-----------------------------Distribution of species----------------------------
-
-                                               Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
-
-   H3O+           1.111e-007  1.027e-007    -6.954    -6.989    -0.034     (0)  
-   OH-            1.063e-007  9.713e-008    -6.973    -7.013    -0.039     (0)  
-   H2O            5.556e+001  9.980e-001     1.745    -0.001     0.000     18.07
-C(-4)        0.000e+000
-   CH4            0.000e+000  0.000e+000  -122.149  -122.148     0.001     (0)  
-C(4)         5.840e-003
-   HCO3-          4.704e-003  4.303e-003    -2.328    -2.366    -0.039     (0)  
-   CO2            9.958e-004  9.974e-004    -3.002    -3.001     0.001     (0)  
-   CaHCO3+        9.932e-005  9.111e-005    -4.003    -4.040    -0.037     (0)  
-   HCO2[18O]-     9.384e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   HC[18O]O2-     9.384e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-     9.384e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   CaCO3          5.461e-006  5.470e-006    -5.263    -5.262     0.001     (0)  
-   CO[18O]        4.141e-006  4.148e-006    -5.383    -5.382     0.001     (0)  
-   CO3-2          2.801e-006  1.962e-006    -5.553    -5.707    -0.155     (0)  
-   CaHCO2[18O]+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaCO2[18O]     3.268e-008  3.274e-008    -7.486    -7.485     0.001     (0)  
-   HC[18O]O[18O]-  1.872e-008  1.713e-008    -7.728    -7.766    -0.039     (0)  
-   HCO[18O]2-     1.872e-008  1.713e-008    -7.728    -7.766    -0.039     (0)  
-   HC[18O]2O-     1.872e-008  1.713e-008    -7.728    -7.766    -0.039     (0)  
-   CO2[18O]-2     1.677e-008  1.175e-008    -7.776    -7.930    -0.155     (0)  
-Ca           2.451e-003
-   Ca+2           2.345e-003  1.659e-003    -2.630    -2.780    -0.150     (0)  
-   CaHCO3+        9.932e-005  9.111e-005    -4.003    -4.040    -0.037     (0)  
-   CaCO3          5.461e-006  5.470e-006    -5.263    -5.262     0.001     (0)  
-   CaH[13C]O3+    1.108e-006  1.017e-006    -5.955    -5.993    -0.037     (0)  
-   CaHCO2[18O]+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   Ca[13C]O3      6.084e-008  6.094e-008    -7.216    -7.215     0.001     (0)  
-   CaCO2[18O]     3.268e-008  3.274e-008    -7.486    -7.485     0.001     (0)  
-H(0)         1.843e-039
-   H2             9.214e-040  9.229e-040   -39.036   -39.035     0.001     (0)  
-O(0)         9.772e-015
-   O2             4.867e-015  4.875e-015   -14.313   -14.312     0.001     (0)  
-   O[18O]         1.942e-017  1.945e-017   -16.712   -16.711     0.001     (0)  
-[13C](-4)    0.000e+000
-   [13C]H4        0.000e+000  0.000e+000  -124.105  -124.105     0.001     (0)  
-[13C](4)     6.507e-005
-   H[13C]O3-      5.248e-005  4.802e-005    -4.280    -4.319    -0.039     (0)  
-   [13C]O2        1.102e-005  1.103e-005    -4.958    -4.957     0.001     (0)  
-   CaH[13C]O3+    1.108e-006  1.017e-006    -5.955    -5.993    -0.037     (0)  
-   H[13C]O2[18O]-  1.047e-007  9.580e-008    -6.980    -7.019    -0.039     (0)  
-   H[13C][18O]O2-  1.047e-007  9.580e-008    -6.980    -7.019    -0.039     (0)  
-   H[13C]O[18O]O-  1.047e-007  9.580e-008    -6.980    -7.019    -0.039     (0)  
-   Ca[13C]O3      6.084e-008  6.094e-008    -7.216    -7.215     0.001     (0)  
-   [13C]O[18O]    4.581e-008  4.588e-008    -7.339    -7.338     0.001     (0)  
-   [13C]O3-2      3.121e-008  2.187e-008    -7.506    -7.660    -0.155     (0)  
-   CaH[13C]O[18O]O+  2.211e-009  2.028e-009    -8.655    -8.693    -0.037     (0)  
-   CaH[13C][18O]O2+  2.211e-009  2.028e-009    -8.655    -8.693    -0.037     (0)  
-   CaH[13C]O2[18O]+  2.211e-009  2.028e-009    -8.655    -8.693    -0.037     (0)  
-   Ca[13C]O2[18O]  3.642e-010  3.648e-010    -9.439    -9.438     0.001     (0)  
-   H[13C][18O]O[18O]-  2.089e-010  1.911e-010    -9.680    -9.719    -0.039     (0)  
-   H[13C][18O]2O-  2.089e-010  1.911e-010    -9.680    -9.719    -0.039     (0)  
-   H[13C]O[18O]2-  2.089e-010  1.911e-010    -9.680    -9.719    -0.039     (0)  
-   [13C]O2[18O]-2  1.868e-010  1.309e-010    -9.729    -9.883    -0.155     (0)  
-[14C](-4)    0.000e+000
-   [14C]H4        0.000e+000  0.000e+000  -135.095  -135.095     0.001     (0)  
-[14C](4)     6.708e-016
-   H[14C]O3-      5.418e-016  4.957e-016   -15.266   -15.305    -0.039     (0)  
-   [14C]O2        1.127e-016  1.129e-016   -15.948   -15.947     0.001     (0)  
-   CaH[14C]O3+    1.144e-017  1.050e-017   -16.941   -16.979    -0.037     (0)  
-   H[14C][18O]O2-  1.081e-018  9.891e-019   -17.966   -18.005    -0.039     (0)  
-   H[14C]O[18O]O-  1.081e-018  9.891e-019   -17.966   -18.005    -0.039     (0)  
-   H[14C]O2[18O]-  1.081e-018  9.891e-019   -17.966   -18.005    -0.039     (0)  
-   Ca[14C]O3      6.273e-019  6.283e-019   -18.203   -18.202     0.001     (0)  
-   [14C]O[18O]    4.688e-019  4.696e-019   -18.329   -18.328     0.001     (0)  
-   [14C]O3-2      3.218e-019  2.254e-019   -18.492   -18.647    -0.155     (0)  
-   CaH[14C]O2[18O]+  2.283e-020  2.094e-020   -19.642   -19.679    -0.037     (0)  
-   CaH[14C][18O]O2+  2.283e-020  2.094e-020   -19.642   -19.679    -0.037     (0)  
-   CaH[14C]O[18O]O+  2.283e-020  2.094e-020   -19.642   -19.679    -0.037     (0)  
-   Ca[14C]O2[18O]  3.755e-021  3.761e-021   -20.425   -20.425     0.001     (0)  
-   H[14C][18O]O[18O]-  2.157e-021  1.973e-021   -20.666   -20.705    -0.039     (0)  
-   H[14C]O[18O]2-  2.157e-021  1.973e-021   -20.666   -20.705    -0.039     (0)  
-   H[14C][18O]2O-  2.157e-021  1.973e-021   -20.666   -20.705    -0.039     (0)  
-   [14C]O2[18O]-2  1.926e-021  1.349e-021   -20.715   -20.870    -0.155     (0)  
-[18O](-2)    1.109e-001
-   H2[18O]        1.108e-001  1.991e-003    -0.955    -2.701    -1.746     (0)  
-   HCO2[18O]-     9.384e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   HC[18O]O2-     9.384e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-     9.384e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   CO[18O]        4.141e-006  4.148e-006    -5.383    -5.382     0.001     (0)  
-   CaHCO2[18O]+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-[18O](0)     1.946e-017
-   O[18O]         1.942e-017  1.945e-017   -16.712   -16.711     0.001     (0)  
-   [18O]2         1.937e-020  1.940e-020   -19.713   -19.712     0.001     (0)  
-
-------------------------------Saturation indices-------------------------------
-
-	Phase               SI   log IAP   log K(298 K,   1 atm)
-
-	[13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
-	[13C]H4(g)     -121.24   -124.10   -2.86  [13C]H4
-	[13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
-	[13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
-	[14C][18O]2(g)  -19.84    -21.35   -1.50  [14C][18O]2
-	[14C]H4(g)     -132.23   -135.09   -2.86  [14C]H4
-	[14C]O2(g)      -14.48    -15.95   -1.47  [14C]O2
-	[14C]O[18O](g)  -16.86    -18.65   -1.79  [14C]O[18O]
-	[18O]2(g)       -17.42    -19.71   -2.29  [18O]2
-	C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
-	Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
-	Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
-	Ca[13C]O3(s)     -1.96      6.24    8.20  Ca[13C]O3
-	Ca[13C]O[18O]2(s)  -6.86      0.84    7.69  Ca[13C]O[18O]2
-	Ca[14C][18O]3(s) -21.01    -12.85    8.15  Ca[14C][18O]3
-	Ca[14C]O2[18O](s) -15.15     -7.45    7.70  Ca[14C]O2[18O]
-	Ca[14C]O3(s)    -12.94     -4.75    8.19  Ca[14C]O3
-	Ca[14C]O[18O]2(s) -17.84    -10.15    7.69  Ca[14C]O[18O]2
-	CaC[18O]3(s)     -8.07      0.09    8.16  CaC[18O]3
-	CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
-	CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
-	Calcite          -0.01     -8.49   -8.48  CaCO3
-	CH4(g)         -119.29   -122.15   -2.86  CH4
-	CO2(g)           -1.53     -3.00   -1.47  CO2
-	CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-	H2(g)           -35.88    -39.03   -3.15  H2
-	H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
-	H2O(g)           -1.51     -0.00    1.51  H2O
-	O2(g)           -11.42    -14.31   -2.89  O2
-	O[18O](g)       -14.12    -17.01   -2.89  O[18O]
-
-
-Reaction step 65.
-
-Using solution 1.	
-Using solid solution assemblage 1.	With [14C]
-Using reaction 1.	
-
-Reaction 1.	
-
-	 5.000e-004 moles of the following reaction have been added:
-
-	                 Relative
-	Reactant            moles
-
-	CaCO2[18O](s)        0.00608
-	CaCO[18O]2(s)        0.00001
-	CaC[18O]3(s)         0.00000
-	Ca[13C]O2[18O](s)      0.00007
-	Ca[13C]O3(s)         0.01101
-	Ca[13C]O[18O]2(s)      0.00000
-	Ca[13C][18O]3(s)      0.00000
-	Calcite              0.98283
-
-	                 Relative
-	Element             moles
-	C                    0.98893
-	Ca                   1.00000
-	O                    2.99384
-	[13C]                0.01108
-	[18O]                0.00618
-
-----------------------------------User print-----------------------------------
-
-Calcite added:            65  3.2500e-002  5.0000e-004 
-
---------------------------------Solid solutions--------------------------------
-
-
-Solid solution                Component        Moles  Delta moles   Mole fract
-
-Calcite                                    3.01e-002
-                                Calcite    2.95e-002    4.91e-004    9.83e-001
-                          CaCO2[18O](s)    1.82e-004    3.03e-006    6.05e-003
-                          CaCO[18O]2(s)    3.73e-007    6.21e-009    1.24e-005
-                           CaC[18O]3(s)    2.55e-010    4.25e-012    8.50e-009
-                           Ca[13C]O3(s)    3.30e-004    5.50e-006    1.10e-002
-                      Ca[13C]O2[18O](s)    2.03e-006    3.39e-008    6.77e-005
-                      Ca[13C]O[18O]2(s)    4.17e-009    6.96e-011    1.39e-007
-                       Ca[13C][18O]3(s)    2.86e-012    4.76e-014    9.50e-011
-                           Ca[14C]O3(s)    3.37e-015    9.26e-018    1.12e-013
-                      Ca[14C]O2[18O](s)    2.07e-017    5.70e-020    6.90e-016
-                      Ca[14C]O[18O]2(s)    4.26e-020    1.17e-022    1.42e-018
-                       Ca[14C][18O]3(s)    2.91e-023    8.01e-026    9.69e-022
-
---------------------------------Isotope Ratios---------------------------------
-
-            Isotope Ratio	       Ratio	    Input Units
-
-     R(18O)              	1.99520e-003	        -4.9872  permil    
-     R(13C)              	1.11421e-002	        -3.4097  permil    
-     R(14C)              	1.13262e-013	          9.632  pmc       
-     R(18O) H2O(l)       	1.99520e-003	        -4.9887  permil    
-     R(18O) OH-          	1.92123e-003	        -41.876  permil    
-     R(18O) H3O+         	2.04133e-003	         18.019  permil    
-     R(18O) O2(aq)       	1.99520e-003	        -4.9887  permil    
-     R(13C) CO2(aq)      	1.10623e-002	        -10.542  permil    
-     R(14C) CO2(aq)      	1.11646e-013	         9.4946  pmc       
-     R(18O) CO2(aq)      	2.07916e-003	         36.885  permil    
-     R(18O) HCO3-        	1.99520e-003	        -4.9887  permil    
-     R(13C) HCO3-        	1.11586e-002	        -1.9337  permil    
-     R(14C) HCO3-        	1.13597e-013	         9.6605  pmc       
-     R(18O) CO3-2        	1.99520e-003	        -4.9887  permil    
-     R(13C) CO3-2        	1.11426e-002	         -3.366  permil    
-     R(14C) CO3-2        	1.13271e-013	         9.6328  pmc       
-     R(18O) Calcite      	2.05264e-003	         23.658  permil    
-     R(13C) Calcite      	1.11807e-002	       0.043097  permil    
-     R(14C) Calcite      	1.14047e-013	         9.6988  pmc       
-
---------------------------------Isotope Alphas---------------------------------
-
-                                                              1000ln(Alpha)
-                                                         ----------------------
-     Isotope Ratio                   Solution alpha      Solution        25.0 C
-
-Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
-Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
-Alpha 18O O2(aq)/H2O(l)                           1  -2.2612e-009             0
-Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1  -2.9976e-012             0
-Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
-Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1  -1.6469e-009             0
-Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
-Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
-Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
-Alpha 13C Calcite/CO2(aq)                    1.0107        10.641        10.641
-Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	C                5.840e-003  5.823e-003
-	Ca               2.451e-003  2.444e-003
-	[13C]            6.507e-005  6.488e-005
-	[14C]            6.614e-016  6.595e-016
-	[18O]            1.109e-001  1.106e-001
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   6.989      Charge balance
-                                       pe  =   8.903      Adjusted to redox equilibrium
-                        Activity of water  =   0.998
-                           Ionic strength  =  7.138e-003
-                       Mass of water (kg)  =  9.971e-001
-                 Total alkalinity (eq/kg)  =  4.902e-003
-                       Total CO2 (mol/kg)  =  5.840e-003
-                      Temperature (deg C)  =  25.00
-                  Electrical balance (eq)  = -4.789e-015
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =   9
-                                  Total H  = 1.110126e+002
-                                  Total O  = 5.540996e+001
-
-----------------------------Distribution of species----------------------------
-
-                                               Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
-
-   H3O+           1.111e-007  1.027e-007    -6.954    -6.989    -0.034     (0)  
-   OH-            1.063e-007  9.713e-008    -6.973    -7.013    -0.039     (0)  
-   H2O            5.556e+001  9.980e-001     1.745    -0.001     0.000     18.07
-C(-4)        0.000e+000
-   CH4            0.000e+000  0.000e+000  -105.734  -105.733     0.001     (0)  
-C(4)         5.840e-003
-   HCO3-          4.704e-003  4.303e-003    -2.328    -2.366    -0.039     (0)  
-   CO2            9.958e-004  9.974e-004    -3.002    -3.001     0.001     (0)  
-   CaHCO3+        9.932e-005  9.111e-005    -4.003    -4.040    -0.037     (0)  
-   HC[18O]O2-     9.384e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-     9.384e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   HCO2[18O]-     9.384e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   CaCO3          5.461e-006  5.470e-006    -5.263    -5.262     0.001     (0)  
-   CO[18O]        4.141e-006  4.148e-006    -5.383    -5.382     0.001     (0)  
-   CO3-2          2.801e-006  1.962e-006    -5.553    -5.707    -0.155     (0)  
-   CaHCO2[18O]+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaCO2[18O]     3.268e-008  3.274e-008    -7.486    -7.485     0.001     (0)  
-   HC[18O]O[18O]-  1.872e-008  1.713e-008    -7.728    -7.766    -0.039     (0)  
-   HCO[18O]2-     1.872e-008  1.713e-008    -7.728    -7.766    -0.039     (0)  
-   HC[18O]2O-     1.872e-008  1.713e-008    -7.728    -7.766    -0.039     (0)  
-   CO2[18O]-2     1.677e-008  1.175e-008    -7.776    -7.930    -0.155     (0)  
-Ca           2.451e-003
-   Ca+2           2.345e-003  1.659e-003    -2.630    -2.780    -0.150     (0)  
-   CaHCO3+        9.932e-005  9.111e-005    -4.003    -4.040    -0.037     (0)  
-   CaCO3          5.461e-006  5.470e-006    -5.263    -5.262     0.001     (0)  
-   CaH[13C]O3+    1.108e-006  1.017e-006    -5.955    -5.993    -0.037     (0)  
-   CaHCO2[18O]+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   Ca[13C]O3      6.084e-008  6.095e-008    -7.216    -7.215     0.001     (0)  
-   CaCO2[18O]     3.268e-008  3.274e-008    -7.486    -7.485     0.001     (0)  
-H(0)         2.340e-035
-   H2             1.170e-035  1.172e-035   -34.932   -34.931     0.001     (0)  
-O(0)         6.060e-023
-   O2             3.018e-023  3.023e-023   -22.520   -22.520     0.001     (0)  
-   O[18O]         1.204e-025  1.206e-025   -24.919   -24.919     0.001     (0)  
-[13C](-4)    0.000e+000
-   [13C]H4        0.000e+000  0.000e+000  -107.690  -107.690     0.001     (0)  
-[13C](4)     6.507e-005
-   H[13C]O3-      5.248e-005  4.802e-005    -4.280    -4.319    -0.039     (0)  
-   [13C]O2        1.102e-005  1.103e-005    -4.958    -4.957     0.001     (0)  
-   CaH[13C]O3+    1.108e-006  1.017e-006    -5.955    -5.993    -0.037     (0)  
-   H[13C][18O]O2-  1.047e-007  9.580e-008    -6.980    -7.019    -0.039     (0)  
-   H[13C]O[18O]O-  1.047e-007  9.580e-008    -6.980    -7.019    -0.039     (0)  
-   H[13C]O2[18O]-  1.047e-007  9.580e-008    -6.980    -7.019    -0.039     (0)  
-   Ca[13C]O3      6.084e-008  6.095e-008    -7.216    -7.215     0.001     (0)  
-   [13C]O[18O]    4.581e-008  4.588e-008    -7.339    -7.338     0.001     (0)  
-   [13C]O3-2      3.121e-008  2.187e-008    -7.506    -7.660    -0.155     (0)  
-   CaH[13C][18O]O2+  2.211e-009  2.028e-009    -8.655    -8.693    -0.037     (0)  
-   CaH[13C]O2[18O]+  2.211e-009  2.028e-009    -8.655    -8.693    -0.037     (0)  
-   CaH[13C]O[18O]O+  2.211e-009  2.028e-009    -8.655    -8.693    -0.037     (0)  
-   Ca[13C]O2[18O]  3.642e-010  3.648e-010    -9.439    -9.438     0.001     (0)  
-   H[13C][18O]O[18O]-  2.089e-010  1.911e-010    -9.680    -9.719    -0.039     (0)  
-   H[13C][18O]2O-  2.089e-010  1.911e-010    -9.680    -9.719    -0.039     (0)  
-   H[13C]O[18O]2-  2.089e-010  1.911e-010    -9.680    -9.719    -0.039     (0)  
-   [13C]O2[18O]-2  1.868e-010  1.309e-010    -9.729    -9.883    -0.155     (0)  
-[14C](-4)    0.000e+000
-   [14C]H4        0.000e+000  0.000e+000  -118.686  -118.686     0.001     (0)  
-[14C](4)     6.614e-016
-   H[14C]O3-      5.343e-016  4.888e-016   -15.272   -15.311    -0.039     (0)  
-   [14C]O2        1.112e-016  1.114e-016   -15.954   -15.953     0.001     (0)  
-   CaH[14C]O3+    1.128e-017  1.035e-017   -16.948   -16.985    -0.037     (0)  
-   H[14C][18O]O2-  1.066e-018  9.753e-019   -17.972   -18.011    -0.039     (0)  
-   H[14C]O[18O]O-  1.066e-018  9.753e-019   -17.972   -18.011    -0.039     (0)  
-   H[14C]O2[18O]-  1.066e-018  9.753e-019   -17.972   -18.011    -0.039     (0)  
-   Ca[14C]O3      6.185e-019  6.195e-019   -18.209   -18.208     0.001     (0)  
-   [14C]O[18O]    4.623e-019  4.631e-019   -18.335   -18.334     0.001     (0)  
-   [14C]O3-2      3.173e-019  2.223e-019   -18.499   -18.653    -0.155     (0)  
-   CaH[14C]O2[18O]+  2.251e-020  2.065e-020   -19.648   -19.685    -0.037     (0)  
-   CaH[14C][18O]O2+  2.251e-020  2.065e-020   -19.648   -19.685    -0.037     (0)  
-   CaH[14C]O[18O]O+  2.251e-020  2.065e-020   -19.648   -19.685    -0.037     (0)  
-   Ca[14C]O2[18O]  3.702e-021  3.708e-021   -20.432   -20.431     0.001     (0)  
-   H[14C]O[18O]2-  2.127e-021  1.946e-021   -20.672   -20.711    -0.039     (0)  
-   H[14C][18O]2O-  2.127e-021  1.946e-021   -20.672   -20.711    -0.039     (0)  
-   H[14C][18O]O[18O]-  2.127e-021  1.946e-021   -20.672   -20.711    -0.039     (0)  
-   [14C]O2[18O]-2  1.899e-021  1.330e-021   -20.721   -20.876    -0.155     (0)  
-[18O](-2)    1.109e-001
-   H2[18O]        1.108e-001  1.991e-003    -0.955    -2.701    -1.746     (0)  
-   HCO2[18O]-     9.384e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   HC[18O]O2-     9.384e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-     9.384e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   CO[18O]        4.141e-006  4.148e-006    -5.383    -5.382     0.001     (0)  
-   CaHCO2[18O]+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-[18O](0)     1.207e-025
-   O[18O]         1.204e-025  1.206e-025   -24.919   -24.919     0.001     (0)  
-   [18O]2         1.201e-028  1.203e-028   -27.920   -27.920     0.001     (0)  
-
-------------------------------Saturation indices-------------------------------
-
-	Phase               SI   log IAP   log K(298 K,   1 atm)
-
-	[13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
-	[13C]H4(g)     -104.83   -107.69   -2.86  [13C]H4
-	[13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
-	[13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
-	[14C][18O]2(g)  -19.85    -21.35   -1.50  [14C][18O]2
-	[14C]H4(g)     -115.83   -118.69   -2.86  [14C]H4
-	[14C]O2(g)      -14.48    -15.95   -1.47  [14C]O2
-	[14C]O[18O](g)  -16.87    -18.65   -1.79  [14C]O[18O]
-	[18O]2(g)       -25.63    -27.92   -2.29  [18O]2
-	C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
-	Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
-	Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
-	Ca[13C]O3(s)     -1.96      6.24    8.20  Ca[13C]O3
-	Ca[13C]O[18O]2(s)  -6.86      0.84    7.69  Ca[13C]O[18O]2
-	Ca[14C][18O]3(s) -21.01    -12.86    8.15  Ca[14C][18O]3
-	Ca[14C]O2[18O](s) -15.16     -7.46    7.70  Ca[14C]O2[18O]
-	Ca[14C]O3(s)    -12.95     -4.76    8.19  Ca[14C]O3
-	Ca[14C]O[18O]2(s) -17.85    -10.16    7.69  Ca[14C]O[18O]2
-	CaC[18O]3(s)     -8.07      0.09    8.16  CaC[18O]3
-	CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
-	CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
-	Calcite          -0.01     -8.49   -8.48  CaCO3
-	CH4(g)         -102.87   -105.73   -2.86  CH4
-	CO2(g)           -1.53     -3.00   -1.47  CO2
-	CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-	H2(g)           -31.78    -34.93   -3.15  H2
-	H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
-	H2O(g)           -1.51     -0.00    1.51  H2O
-	O2(g)           -19.63    -22.52   -2.89  O2
-	O[18O](g)       -22.33    -25.22   -2.89  O[18O]
-
-
-Reaction step 66.
-
-Using solution 1.	
-Using solid solution assemblage 1.	With [14C]
-Using reaction 1.	
-
-Reaction 1.	
-
-	 5.000e-004 moles of the following reaction have been added:
-
-	                 Relative
-	Reactant            moles
-
-	CaCO2[18O](s)        0.00608
-	CaCO[18O]2(s)        0.00001
-	CaC[18O]3(s)         0.00000
-	Ca[13C]O2[18O](s)      0.00007
-	Ca[13C]O3(s)         0.01101
-	Ca[13C]O[18O]2(s)      0.00000
-	Ca[13C][18O]3(s)      0.00000
-	Calcite              0.98283
-
-	                 Relative
-	Element             moles
-	C                    0.98893
-	Ca                   1.00000
-	O                    2.99384
-	[13C]                0.01108
-	[18O]                0.00618
-
-----------------------------------User print-----------------------------------
-
-Calcite added:            66  3.3000e-002  5.0000e-004 
-
---------------------------------Solid solutions--------------------------------
-
-
-Solid solution                Component        Moles  Delta moles   Mole fract
-
-Calcite                                    3.06e-002
-                                Calcite    3.00e-002    4.91e-004    9.83e-001
-                          CaCO2[18O](s)    1.85e-004    3.03e-006    6.05e-003
-                          CaCO[18O]2(s)    3.80e-007    6.21e-009    1.24e-005
-                           CaC[18O]3(s)    2.60e-010    4.25e-012    8.50e-009
-                           Ca[13C]O3(s)    3.36e-004    5.50e-006    1.10e-002
-                      Ca[13C]O2[18O](s)    2.07e-006    3.39e-008    6.77e-005
-                      Ca[13C]O[18O]2(s)    4.24e-009    6.96e-011    1.39e-007
-                       Ca[13C][18O]3(s)    2.90e-012    4.76e-014    9.50e-011
-                           Ca[14C]O3(s)    3.38e-015    9.00e-018    1.11e-013
-                      Ca[14C]O2[18O](s)    2.08e-017    5.54e-020    6.81e-016
-                      Ca[14C]O[18O]2(s)    4.27e-020    1.14e-022    1.40e-018
-                       Ca[14C][18O]3(s)    2.92e-023    7.79e-026    9.56e-022
-
---------------------------------Isotope Ratios---------------------------------
-
-            Isotope Ratio	       Ratio	    Input Units
-
-     R(18O)              	1.99520e-003	        -4.9871  permil    
-     R(13C)              	1.11424e-002	         -3.382  permil    
-     R(14C)              	1.11706e-013	         9.4998  pmc       
-     R(18O) H2O(l)       	1.99520e-003	        -4.9886  permil    
-     R(18O) OH-          	1.92123e-003	        -41.876  permil    
-     R(18O) H3O+         	2.04133e-003	         18.019  permil    
-     R(13C) CO2(aq)      	1.10626e-002	        -10.514  permil    
-     R(14C) CO2(aq)      	1.10112e-013	         9.3642  pmc       
-     R(18O) CO2(aq)      	2.07916e-003	         36.886  permil    
-     R(18O) HCO3-        	1.99520e-003	        -4.9886  permil    
-     R(13C) HCO3-        	1.11589e-002	        -1.9059  permil    
-     R(14C) HCO3-        	1.12036e-013	         9.5278  pmc       
-     R(18O) CO3-2        	1.99520e-003	        -4.9886  permil    
-     R(13C) CO3-2        	1.11429e-002	        -3.3383  permil    
-     R(14C) CO3-2        	1.11715e-013	         9.5005  pmc       
-     R(13C) CH4(aq)      	1.10626e-002	        -10.514  permil    
-     R(14C) CH4(aq)      	1.10112e-013	         9.3642  pmc       
-     R(18O) Calcite      	2.05264e-003	         23.658  permil    
-     R(13C) Calcite      	1.11810e-002	       0.070946  permil    
-     R(14C) Calcite      	1.12481e-013	         9.5656  pmc       
-
---------------------------------Isotope Alphas---------------------------------
-
-                                                              1000ln(Alpha)
-                                                         ----------------------
-     Isotope Ratio                   Solution alpha      Solution        25.0 C
-
-Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
-Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
-Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1  -2.4425e-012             0
-Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
-Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1  -1.5046e-009             0
-Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
-Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
-Alpha 13C CH4(aq)/CO2(aq)                         1   1.3101e-011             0
-Alpha 14C CH4(aq)/CO2(aq)                         1   1.5321e-011             0
-Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
-Alpha 13C Calcite/CO2(aq)                    1.0107        10.641        10.641
-Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	C                5.840e-003  5.823e-003
-	Ca               2.451e-003  2.444e-003
-	[13C]            6.507e-005  6.488e-005
-	[14C]            6.524e-016  6.505e-016
-	[18O]            1.109e-001  1.106e-001
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   6.989      Charge balance
-                                       pe  =  -1.282      Adjusted to redox equilibrium
-                        Activity of water  =   0.998
-                           Ionic strength  =  7.138e-003
-                       Mass of water (kg)  =  9.971e-001
-                 Total alkalinity (eq/kg)  =  4.902e-003
-                       Total CO2 (mol/kg)  =  5.840e-003
-                      Temperature (deg C)  =  25.00
-                  Electrical balance (eq)  = -4.817e-015
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  21
-                                  Total H  = 1.110126e+002
-                                  Total O  = 5.540996e+001
-
-----------------------------Distribution of species----------------------------
-
-                                               Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
-
-   H3O+           1.111e-007  1.027e-007    -6.954    -6.989    -0.034     (0)  
-   OH-            1.063e-007  9.713e-008    -6.973    -7.013    -0.039     (0)  
-   H2O            5.556e+001  9.980e-001     1.745    -0.001     0.000     18.07
-C(-4)        5.585e-025
-   CH4            5.585e-025  5.594e-025   -24.253   -24.252     0.001     (0)  
-C(4)         5.840e-003
-   HCO3-          4.704e-003  4.303e-003    -2.328    -2.366    -0.039     (0)  
-   CO2            9.958e-004  9.974e-004    -3.002    -3.001     0.001     (0)  
-   CaHCO3+        9.932e-005  9.111e-005    -4.003    -4.040    -0.037     (0)  
-   HCO[18O]O-     9.384e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   HCO2[18O]-     9.384e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   HC[18O]O2-     9.384e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   CaCO3          5.461e-006  5.470e-006    -5.263    -5.262     0.001     (0)  
-   CO[18O]        4.141e-006  4.148e-006    -5.383    -5.382     0.001     (0)  
-   CO3-2          2.801e-006  1.962e-006    -5.553    -5.707    -0.155     (0)  
-   CaHCO2[18O]+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaCO2[18O]     3.268e-008  3.274e-008    -7.486    -7.485     0.001     (0)  
-   HC[18O]O[18O]-  1.872e-008  1.713e-008    -7.728    -7.766    -0.039     (0)  
-   HCO[18O]2-     1.872e-008  1.713e-008    -7.728    -7.766    -0.039     (0)  
-   HC[18O]2O-     1.872e-008  1.713e-008    -7.728    -7.766    -0.039     (0)  
-   CO2[18O]-2     1.677e-008  1.175e-008    -7.776    -7.930    -0.155     (0)  
-Ca           2.451e-003
-   Ca+2           2.345e-003  1.659e-003    -2.630    -2.780    -0.150     (0)  
-   CaHCO3+        9.932e-005  9.111e-005    -4.003    -4.040    -0.037     (0)  
-   CaCO3          5.461e-006  5.470e-006    -5.263    -5.262     0.001     (0)  
-   CaH[13C]O3+    1.108e-006  1.017e-006    -5.955    -5.993    -0.037     (0)  
-   CaHCO2[18O]+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   Ca[13C]O3      6.085e-008  6.095e-008    -7.216    -7.215     0.001     (0)  
-   CaCO2[18O]     3.268e-008  3.274e-008    -7.486    -7.485     0.001     (0)  
-H(0)         5.489e-015
-   H2             2.745e-015  2.749e-015   -14.562   -14.561     0.001     (0)  
-O(0)         0.000e+000
-   O2             0.000e+000  0.000e+000   -63.261   -63.260     0.001     (0)  
-   O[18O]         0.000e+000  0.000e+000   -65.660   -65.659     0.001     (0)  
-[13C](-4)    6.179e-027
-   [13C]H4        6.179e-027  6.189e-027   -26.209   -26.208     0.001     (0)  
-[13C](4)     6.507e-005
-   H[13C]O3-      5.249e-005  4.802e-005    -4.280    -4.319    -0.039     (0)  
-   [13C]O2        1.102e-005  1.103e-005    -4.958    -4.957     0.001     (0)  
-   CaH[13C]O3+    1.108e-006  1.017e-006    -5.955    -5.993    -0.037     (0)  
-   H[13C]O[18O]O-  1.047e-007  9.581e-008    -6.980    -7.019    -0.039     (0)  
-   H[13C]O2[18O]-  1.047e-007  9.581e-008    -6.980    -7.019    -0.039     (0)  
-   H[13C][18O]O2-  1.047e-007  9.581e-008    -6.980    -7.019    -0.039     (0)  
-   Ca[13C]O3      6.085e-008  6.095e-008    -7.216    -7.215     0.001     (0)  
-   [13C]O[18O]    4.581e-008  4.588e-008    -7.339    -7.338     0.001     (0)  
-   [13C]O3-2      3.121e-008  2.187e-008    -7.506    -7.660    -0.155     (0)  
-   CaH[13C]O2[18O]+  2.211e-009  2.029e-009    -8.655    -8.693    -0.037     (0)  
-   CaH[13C]O[18O]O+  2.211e-009  2.029e-009    -8.655    -8.693    -0.037     (0)  
-   CaH[13C][18O]O2+  2.211e-009  2.029e-009    -8.655    -8.693    -0.037     (0)  
-   Ca[13C]O2[18O]  3.642e-010  3.648e-010    -9.439    -9.438     0.001     (0)  
-   H[13C][18O]O[18O]-  2.089e-010  1.912e-010    -9.680    -9.719    -0.039     (0)  
-   H[13C][18O]2O-  2.089e-010  1.912e-010    -9.680    -9.719    -0.039     (0)  
-   H[13C]O[18O]2-  2.089e-010  1.912e-010    -9.680    -9.719    -0.039     (0)  
-   [13C]O2[18O]-2  1.868e-010  1.309e-010    -9.729    -9.883    -0.155     (0)  
-[14C](-4)    6.150e-038
-   [14C]H4        6.150e-038  6.160e-038   -37.211   -37.210     0.001     (0)  
-[14C](4)     6.524e-016
-   H[14C]O3-      5.270e-016  4.821e-016   -15.278   -15.317    -0.039     (0)  
-   [14C]O2        1.097e-016  1.098e-016   -15.960   -15.959     0.001     (0)  
-   CaH[14C]O3+    1.113e-017  1.021e-017   -16.954   -16.991    -0.037     (0)  
-   H[14C][18O]O2-  1.051e-018  9.619e-019   -17.978   -18.017    -0.039     (0)  
-   H[14C]O[18O]O-  1.051e-018  9.619e-019   -17.978   -18.017    -0.039     (0)  
-   H[14C]O2[18O]-  1.051e-018  9.619e-019   -17.978   -18.017    -0.039     (0)  
-   Ca[14C]O3      6.100e-019  6.110e-019   -18.215   -18.214     0.001     (0)  
-   [14C]O[18O]    4.560e-019  4.567e-019   -18.341   -18.340     0.001     (0)  
-   [14C]O3-2      3.129e-019  2.192e-019   -18.505   -18.659    -0.155     (0)  
-   CaH[14C]O2[18O]+  2.220e-020  2.037e-020   -19.654   -19.691    -0.037     (0)  
-   CaH[14C][18O]O2+  2.220e-020  2.037e-020   -19.654   -19.691    -0.037     (0)  
-   CaH[14C]O[18O]O+  2.220e-020  2.037e-020   -19.654   -19.691    -0.037     (0)  
-   Ca[14C]O2[18O]  3.651e-021  3.657e-021   -20.438   -20.437     0.001     (0)  
-   H[14C][18O]2O-  2.098e-021  1.919e-021   -20.678   -20.717    -0.039     (0)  
-   H[14C][18O]O[18O]-  2.098e-021  1.919e-021   -20.678   -20.717    -0.039     (0)  
-   H[14C]O[18O]2-  2.098e-021  1.919e-021   -20.678   -20.717    -0.039     (0)  
-   [14C]O2[18O]-2  1.873e-021  1.312e-021   -20.727   -20.882    -0.155     (0)  
-[18O](-2)    1.109e-001
-   H2[18O]        1.108e-001  1.991e-003    -0.955    -2.701    -1.746     (0)  
-   HCO2[18O]-     9.384e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   HC[18O]O2-     9.384e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-     9.384e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   CO[18O]        4.141e-006  4.148e-006    -5.383    -5.382     0.001     (0)  
-   CaHCO2[18O]+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-[18O](0)     0.000e+000
-   O[18O]         0.000e+000  0.000e+000   -65.660   -65.659     0.001     (0)  
-   [18O]2         0.000e+000  0.000e+000   -68.661   -68.660     0.001     (0)  
-
-------------------------------Saturation indices-------------------------------
-
-	Phase               SI   log IAP   log K(298 K,   1 atm)
-
-	[13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
-	[13C]H4(g)      -23.35    -26.21   -2.86  [13C]H4
-	[13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
-	[13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
-	[14C][18O]2(g)  -19.86    -21.36   -1.50  [14C][18O]2
-	[14C]H4(g)      -34.35    -37.21   -2.86  [14C]H4
-	[14C]O2(g)      -14.49    -15.96   -1.47  [14C]O2
-	[14C]O[18O](g)  -16.87    -18.66   -1.79  [14C]O[18O]
-	[18O]2(g)       -66.37    -68.66   -2.29  [18O]2
-	C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
-	Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
-	Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
-	Ca[13C]O3(s)     -1.96      6.24    8.20  Ca[13C]O3
-	Ca[13C]O[18O]2(s)  -6.86      0.84    7.69  Ca[13C]O[18O]2
-	Ca[14C][18O]3(s) -21.02    -12.86    8.15  Ca[14C][18O]3
-	Ca[14C]O2[18O](s) -15.17     -7.46    7.70  Ca[14C]O2[18O]
-	Ca[14C]O3(s)    -12.96     -4.76    8.19  Ca[14C]O3
-	Ca[14C]O[18O]2(s) -17.85    -10.16    7.69  Ca[14C]O[18O]2
-	CaC[18O]3(s)     -8.07      0.09    8.16  CaC[18O]3
-	CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
-	CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
-	Calcite          -0.01     -8.49   -8.48  CaCO3
-	CH4(g)          -21.39    -24.25   -2.86  CH4
-	CO2(g)           -1.53     -3.00   -1.47  CO2
-	CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-	H2(g)           -11.41    -14.56   -3.15  H2
-	H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
-	H2O(g)           -1.51     -0.00    1.51  H2O
-	O2(g)           -60.37    -63.26   -2.89  O2
-	O[18O](g)       -63.07    -65.96   -2.89  O[18O]
-
-
-Reaction step 67.
-
-Using solution 1.	
-Using solid solution assemblage 1.	With [14C]
-Using reaction 1.	
-
-Reaction 1.	
-
-	 5.000e-004 moles of the following reaction have been added:
-
-	                 Relative
-	Reactant            moles
-
-	CaCO2[18O](s)        0.00608
-	CaCO[18O]2(s)        0.00001
-	CaC[18O]3(s)         0.00000
-	Ca[13C]O2[18O](s)      0.00007
-	Ca[13C]O3(s)         0.01101
-	Ca[13C]O[18O]2(s)      0.00000
-	Ca[13C][18O]3(s)      0.00000
-	Calcite              0.98283
-
-	                 Relative
-	Element             moles
-	C                    0.98893
-	Ca                   1.00000
-	O                    2.99384
-	[13C]                0.01108
-	[18O]                0.00618
-
-----------------------------------User print-----------------------------------
-
-Calcite added:            67  3.3500e-002  5.0000e-004 
-
---------------------------------Solid solutions--------------------------------
-
-
-Solid solution                Component        Moles  Delta moles   Mole fract
-
-Calcite                                    3.11e-002
-                                Calcite    3.05e-002    4.91e-004    9.83e-001
-                          CaCO2[18O](s)    1.88e-004    3.03e-006    6.05e-003
-                          CaCO[18O]2(s)    3.86e-007    6.21e-009    1.24e-005
-                           CaC[18O]3(s)    2.64e-010    4.25e-012    8.50e-009
-                           Ca[13C]O3(s)    3.41e-004    5.50e-006    1.10e-002
-                      Ca[13C]O2[18O](s)    2.10e-006    3.39e-008    6.77e-005
-                      Ca[13C]O[18O]2(s)    4.31e-009    6.96e-011    1.39e-007
-                       Ca[13C][18O]3(s)    2.95e-012    4.76e-014    9.50e-011
-                           Ca[14C]O3(s)    3.39e-015    8.76e-018    1.09e-013
-                      Ca[14C]O2[18O](s)    2.09e-017    5.39e-020    6.72e-016
-                      Ca[14C]O[18O]2(s)    4.28e-020    1.11e-022    1.38e-018
-                       Ca[14C][18O]3(s)    2.93e-023    7.58e-026    9.43e-022
-
---------------------------------Isotope Ratios---------------------------------
-
-            Isotope Ratio	       Ratio	    Input Units
-
-     R(18O)              	1.99520e-003	        -4.9869  permil    
-     R(13C)              	1.11427e-002	         -3.355  permil    
-     R(14C)              	1.10193e-013	          9.371  pmc       
-     R(18O) H2O(l)       	1.99520e-003	        -4.9885  permil    
-     R(18O) OH-          	1.92123e-003	        -41.876  permil    
-     R(18O) H3O+         	2.04133e-003	         18.019  permil    
-     R(13C) CO2(aq)      	1.10629e-002	        -10.488  permil    
-     R(14C) CO2(aq)      	1.08620e-013	         9.2373  pmc       
-     R(18O) CO2(aq)      	2.07916e-003	         36.886  permil    
-     R(18O) HCO3-        	1.99520e-003	        -4.9885  permil    
-     R(13C) HCO3-        	1.11592e-002	        -1.8789  permil    
-     R(14C) HCO3-        	1.10518e-013	         9.3987  pmc       
-     R(18O) CO3-2        	1.99520e-003	        -4.9885  permil    
-     R(13C) CO3-2        	1.11432e-002	        -3.3113  permil    
-     R(14C) CO3-2        	1.10201e-013	         9.3718  pmc       
-     R(13C) CH4(aq)      	1.10629e-002	        -10.488  permil    
-     R(14C) CH4(aq)      	1.08620e-013	         9.2373  pmc       
-     R(18O) Calcite      	2.05264e-003	         23.658  permil    
-     R(13C) Calcite      	1.11813e-002	       0.098041  permil    
-     R(14C) Calcite      	1.10957e-013	          9.436  pmc       
-
---------------------------------Isotope Alphas---------------------------------
-
-                                                              1000ln(Alpha)
-                                                         ----------------------
-     Isotope Ratio                   Solution alpha      Solution        25.0 C
-
-Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
-Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
-Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1  -4.5519e-012             0
-Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
-Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1  -1.6724e-009             0
-Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
-Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
-Alpha 13C CH4(aq)/CO2(aq)                         1   7.7716e-012             0
-Alpha 14C CH4(aq)/CO2(aq)                         1  -4.2188e-012             0
-Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
-Alpha 13C Calcite/CO2(aq)                    1.0107        10.641        10.641
-Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	C                5.840e-003  5.823e-003
-	Ca               2.451e-003  2.444e-003
-	[13C]            6.507e-005  6.488e-005
-	[14C]            6.435e-016  6.416e-016
-	[18O]            1.109e-001  1.106e-001
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   6.989      Charge balance
-                                       pe  =  -1.675      Adjusted to redox equilibrium
-                        Activity of water  =   0.998
-                           Ionic strength  =  7.138e-003
-                       Mass of water (kg)  =  9.971e-001
-                 Total alkalinity (eq/kg)  =  4.902e-003
-                       Total CO2 (mol/kg)  =  5.840e-003
-                      Temperature (deg C)  =  25.00
-                  Electrical balance (eq)  = -4.826e-015
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =   7
-                                  Total H  = 1.110126e+002
-                                  Total O  = 5.540996e+001
-
-----------------------------Distribution of species----------------------------
-
-                                               Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
-
-   H3O+           1.111e-007  1.027e-007    -6.954    -6.989    -0.034     (0)  
-   OH-            1.063e-007  9.713e-008    -6.973    -7.013    -0.039     (0)  
-   H2O            5.556e+001  9.980e-001     1.745    -0.001     0.000     18.07
-C(-4)        7.744e-022
-   CH4            7.744e-022  7.757e-022   -21.111   -21.110     0.001     (0)  
-C(4)         5.840e-003
-   HCO3-          4.704e-003  4.303e-003    -2.328    -2.366    -0.039     (0)  
-   CO2            9.958e-004  9.974e-004    -3.002    -3.001     0.001     (0)  
-   CaHCO3+        9.932e-005  9.111e-005    -4.003    -4.040    -0.037     (0)  
-   HCO2[18O]-     9.384e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   HC[18O]O2-     9.384e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-     9.384e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   CaCO3          5.461e-006  5.470e-006    -5.263    -5.262     0.001     (0)  
-   CO[18O]        4.141e-006  4.148e-006    -5.383    -5.382     0.001     (0)  
-   CO3-2          2.801e-006  1.962e-006    -5.553    -5.707    -0.155     (0)  
-   CaHCO2[18O]+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaCO2[18O]     3.268e-008  3.274e-008    -7.486    -7.485     0.001     (0)  
-   HC[18O]O[18O]-  1.872e-008  1.713e-008    -7.728    -7.766    -0.039     (0)  
-   HCO[18O]2-     1.872e-008  1.713e-008    -7.728    -7.766    -0.039     (0)  
-   HC[18O]2O-     1.872e-008  1.713e-008    -7.728    -7.766    -0.039     (0)  
-   CO2[18O]-2     1.677e-008  1.175e-008    -7.776    -7.930    -0.155     (0)  
-Ca           2.451e-003
-   Ca+2           2.345e-003  1.659e-003    -2.630    -2.780    -0.150     (0)  
-   CaHCO3+        9.932e-005  9.111e-005    -4.003    -4.040    -0.037     (0)  
-   CaCO3          5.461e-006  5.470e-006    -5.263    -5.262     0.001     (0)  
-   CaH[13C]O3+    1.108e-006  1.017e-006    -5.955    -5.993    -0.037     (0)  
-   CaHCO2[18O]+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   Ca[13C]O3      6.085e-008  6.095e-008    -7.216    -7.215     0.001     (0)  
-   CaCO2[18O]     3.268e-008  3.274e-008    -7.486    -7.485     0.001     (0)  
-H(0)         3.350e-014
-   H2             1.675e-014  1.678e-014   -13.776   -13.775     0.001     (0)  
-O(0)         0.000e+000
-   O2             0.000e+000  0.000e+000   -64.832   -64.831     0.001     (0)  
-   O[18O]         0.000e+000  0.000e+000   -67.231   -67.230     0.001     (0)  
-[13C](-4)    8.567e-024
-   [13C]H4        8.567e-024  8.581e-024   -23.067   -23.066     0.001     (0)  
-[13C](4)     6.507e-005
-   H[13C]O3-      5.249e-005  4.802e-005    -4.280    -4.319    -0.039     (0)  
-   [13C]O2        1.102e-005  1.103e-005    -4.958    -4.957     0.001     (0)  
-   CaH[13C]O3+    1.108e-006  1.017e-006    -5.955    -5.993    -0.037     (0)  
-   H[13C]O2[18O]-  1.047e-007  9.581e-008    -6.980    -7.019    -0.039     (0)  
-   H[13C][18O]O2-  1.047e-007  9.581e-008    -6.980    -7.019    -0.039     (0)  
-   H[13C]O[18O]O-  1.047e-007  9.581e-008    -6.980    -7.019    -0.039     (0)  
-   Ca[13C]O3      6.085e-008  6.095e-008    -7.216    -7.215     0.001     (0)  
-   [13C]O[18O]    4.581e-008  4.589e-008    -7.339    -7.338     0.001     (0)  
-   [13C]O3-2      3.121e-008  2.187e-008    -7.506    -7.660    -0.155     (0)  
-   CaH[13C]O[18O]O+  2.211e-009  2.029e-009    -8.655    -8.693    -0.037     (0)  
-   CaH[13C][18O]O2+  2.211e-009  2.029e-009    -8.655    -8.693    -0.037     (0)  
-   CaH[13C]O2[18O]+  2.211e-009  2.029e-009    -8.655    -8.693    -0.037     (0)  
-   Ca[13C]O2[18O]  3.642e-010  3.648e-010    -9.439    -9.438     0.001     (0)  
-   H[13C][18O]O[18O]-  2.089e-010  1.912e-010    -9.680    -9.719    -0.039     (0)  
-   H[13C][18O]2O-  2.089e-010  1.912e-010    -9.680    -9.719    -0.039     (0)  
-   H[13C]O[18O]2-  2.089e-010  1.912e-010    -9.680    -9.719    -0.039     (0)  
-   [13C]O2[18O]-2  1.868e-010  1.309e-010    -9.729    -9.883    -0.155     (0)  
-[14C](-4)    8.412e-035
-   [14C]H4        8.412e-035  8.426e-035   -34.075   -34.074     0.001     (0)  
-[14C](4)     6.435e-016
-   H[14C]O3-      5.198e-016  4.756e-016   -15.284   -15.323    -0.039     (0)  
-   [14C]O2        1.082e-016  1.083e-016   -15.966   -15.965     0.001     (0)  
-   CaH[14C]O3+    1.098e-017  1.007e-017   -16.960   -16.997    -0.037     (0)  
-   H[14C][18O]O2-  1.037e-018  9.489e-019   -17.984   -18.023    -0.039     (0)  
-   H[14C]O[18O]O-  1.037e-018  9.489e-019   -17.984   -18.023    -0.039     (0)  
-   H[14C]O2[18O]-  1.037e-018  9.489e-019   -17.984   -18.023    -0.039     (0)  
-   Ca[14C]O3      6.018e-019  6.028e-019   -18.221   -18.220     0.001     (0)  
-   [14C]O[18O]    4.498e-019  4.505e-019   -18.347   -18.346     0.001     (0)  
-   [14C]O3-2      3.087e-019  2.163e-019   -18.510   -18.665    -0.155     (0)  
-   CaH[14C]O2[18O]+  2.190e-020  2.009e-020   -19.660   -19.697    -0.037     (0)  
-   CaH[14C][18O]O2+  2.190e-020  2.009e-020   -19.660   -19.697    -0.037     (0)  
-   CaH[14C]O[18O]O+  2.190e-020  2.009e-020   -19.660   -19.697    -0.037     (0)  
-   Ca[14C]O2[18O]  3.602e-021  3.608e-021   -20.443   -20.443     0.001     (0)  
-   H[14C][18O]O[18O]-  2.069e-021  1.893e-021   -20.684   -20.723    -0.039     (0)  
-   H[14C]O[18O]2-  2.069e-021  1.893e-021   -20.684   -20.723    -0.039     (0)  
-   H[14C][18O]2O-  2.069e-021  1.893e-021   -20.684   -20.723    -0.039     (0)  
-   [14C]O2[18O]-2  1.848e-021  1.294e-021   -20.733   -20.888    -0.155     (0)  
-[18O](-2)    1.109e-001
-   H2[18O]        1.108e-001  1.991e-003    -0.955    -2.701    -1.746     (0)  
-   HCO2[18O]-     9.384e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   HC[18O]O2-     9.384e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-     9.384e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   CO[18O]        4.141e-006  4.148e-006    -5.383    -5.382     0.001     (0)  
-   CaHCO2[18O]+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-[18O](0)     0.000e+000
-   O[18O]         0.000e+000  0.000e+000   -67.231   -67.230     0.001     (0)  
-   [18O]2         0.000e+000  0.000e+000   -70.232   -70.231     0.001     (0)  
-
-------------------------------Saturation indices-------------------------------
-
-	Phase               SI   log IAP   log K(298 K,   1 atm)
-
-	[13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
-	[13C]H4(g)      -20.21    -23.07   -2.86  [13C]H4
-	[13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
-	[13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
-	[14C][18O]2(g)  -19.86    -21.37   -1.50  [14C][18O]2
-	[14C]H4(g)      -31.21    -34.07   -2.86  [14C]H4
-	[14C]O2(g)      -14.50    -15.97   -1.47  [14C]O2
-	[14C]O[18O](g)  -16.88    -18.67   -1.79  [14C]O[18O]
-	[18O]2(g)       -67.94    -70.23   -2.29  [18O]2
-	C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
-	Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
-	Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
-	Ca[13C]O3(s)     -1.96      6.24    8.20  Ca[13C]O3
-	Ca[13C]O[18O]2(s)  -6.86      0.84    7.69  Ca[13C]O[18O]2
-	Ca[14C][18O]3(s) -21.03    -12.87    8.15  Ca[14C][18O]3
-	Ca[14C]O2[18O](s) -15.17     -7.47    7.70  Ca[14C]O2[18O]
-	Ca[14C]O3(s)    -12.96     -4.77    8.19  Ca[14C]O3
-	Ca[14C]O[18O]2(s) -17.86    -10.17    7.69  Ca[14C]O[18O]2
-	CaC[18O]3(s)     -8.07      0.09    8.16  CaC[18O]3
-	CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
-	CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
-	Calcite          -0.01     -8.49   -8.48  CaCO3
-	CH4(g)          -18.25    -21.11   -2.86  CH4
-	CO2(g)           -1.53     -3.00   -1.47  CO2
-	CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-	H2(g)           -10.63    -13.78   -3.15  H2
-	H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
-	H2O(g)           -1.51     -0.00    1.51  H2O
-	O2(g)           -61.94    -64.83   -2.89  O2
-	O[18O](g)       -64.64    -67.53   -2.89  O[18O]
-
-
-Reaction step 68.
-
-Using solution 1.	
-Using solid solution assemblage 1.	With [14C]
-Using reaction 1.	
-
-Reaction 1.	
-
-	 5.000e-004 moles of the following reaction have been added:
-
-	                 Relative
-	Reactant            moles
-
-	CaCO2[18O](s)        0.00608
-	CaCO[18O]2(s)        0.00001
-	CaC[18O]3(s)         0.00000
-	Ca[13C]O2[18O](s)      0.00007
-	Ca[13C]O3(s)         0.01101
-	Ca[13C]O[18O]2(s)      0.00000
-	Ca[13C][18O]3(s)      0.00000
-	Calcite              0.98283
-
-	                 Relative
-	Element             moles
-	C                    0.98893
-	Ca                   1.00000
-	O                    2.99384
-	[13C]                0.01108
-	[18O]                0.00618
-
-----------------------------------User print-----------------------------------
-
-Calcite added:            68  3.4000e-002  5.0000e-004 
-
---------------------------------Solid solutions--------------------------------
-
-
-Solid solution                Component        Moles  Delta moles   Mole fract
-
-Calcite                                    3.16e-002
-                                Calcite    3.10e-002    4.91e-004    9.83e-001
-                          CaCO2[18O](s)    1.91e-004    3.03e-006    6.05e-003
-                          CaCO[18O]2(s)    3.92e-007    6.21e-009    1.24e-005
-                           CaC[18O]3(s)    2.68e-010    4.25e-012    8.50e-009
-                           Ca[13C]O3(s)    3.47e-004    5.50e-006    1.10e-002
-                      Ca[13C]O2[18O](s)    2.14e-006    3.39e-008    6.77e-005
-                      Ca[13C]O[18O]2(s)    4.38e-009    6.96e-011    1.39e-007
-                       Ca[13C][18O]3(s)    3.00e-012    4.76e-014    9.50e-011
-                           Ca[14C]O3(s)    3.40e-015    8.52e-018    1.08e-013
-                      Ca[14C]O2[18O](s)    2.09e-017    5.25e-020    6.63e-016
-                      Ca[14C]O[18O]2(s)    4.29e-020    1.08e-022    1.36e-018
-                       Ca[14C][18O]3(s)    2.94e-023    7.37e-026    9.31e-022
-
---------------------------------Isotope Ratios---------------------------------
-
-            Isotope Ratio	       Ratio	    Input Units
-
-     R(18O)              	1.99520e-003	        -4.9868  permil    
-     R(13C)              	1.11430e-002	        -3.3287  permil    
-     R(14C)              	1.08720e-013	         9.2458  pmc       
-     R(18O) H2O(l)       	1.99520e-003	        -4.9883  permil    
-     R(18O) OH-          	1.92123e-003	        -41.876  permil    
-     R(18O) H3O+         	2.04133e-003	          18.02  permil    
-     R(13C) CO2(aq)      	1.10632e-002	        -10.461  permil    
-     R(14C) CO2(aq)      	1.07168e-013	         9.1138  pmc       
-     R(18O) CO2(aq)      	2.07916e-003	         36.886  permil    
-     R(18O) HCO3-        	1.99520e-003	        -4.9883  permil    
-     R(13C) HCO3-        	1.11595e-002	        -1.8526  permil    
-     R(14C) HCO3-        	1.09041e-013	         9.2731  pmc       
-     R(18O) CO3-2        	1.99520e-003	        -4.9883  permil    
-     R(13C) CO3-2        	1.11435e-002	         -3.285  permil    
-     R(14C) CO3-2        	1.08728e-013	         9.2465  pmc       
-     R(13C) CH4(aq)      	1.10632e-002	        -10.461  permil    
-     R(14C) CH4(aq)      	1.07168e-013	         9.1138  pmc       
-     R(18O) Calcite      	2.05264e-003	         23.658  permil    
-     R(13C) Calcite      	1.11816e-002	        0.12441  permil    
-     R(14C) Calcite      	1.09473e-013	         9.3099  pmc       
-
---------------------------------Isotope Alphas---------------------------------
-
-                                                              1000ln(Alpha)
-                                                         ----------------------
-     Isotope Ratio                   Solution alpha      Solution        25.0 C
-
-Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
-Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
-Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1  -4.5519e-012             0
-Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
-Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1  -1.6471e-009             0
-Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
-Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
-Alpha 13C CH4(aq)/CO2(aq)                         1  -1.7097e-011             0
-Alpha 14C CH4(aq)/CO2(aq)                         1   -1.521e-011             0
-Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
-Alpha 13C Calcite/CO2(aq)                    1.0107        10.641        10.641
-Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	C                5.840e-003  5.823e-003
-	Ca               2.451e-003  2.444e-003
-	[13C]            6.507e-005  6.488e-005
-	[14C]            6.349e-016  6.331e-016
-	[18O]            1.109e-001  1.106e-001
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   6.989      Charge balance
-                                       pe  =  -1.823      Adjusted to redox equilibrium
-                        Activity of water  =   0.998
-                           Ionic strength  =  7.138e-003
-                       Mass of water (kg)  =  9.971e-001
-                 Total alkalinity (eq/kg)  =  4.902e-003
-                       Total CO2 (mol/kg)  =  5.840e-003
-                      Temperature (deg C)  =  25.00
-                  Electrical balance (eq)  = -2.217e-014
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =   6
-                                  Total H  = 1.110126e+002
-                                  Total O  = 5.540996e+001
-
-----------------------------Distribution of species----------------------------
-
-                                               Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
-
-   H3O+           1.111e-007  1.027e-007    -6.954    -6.989    -0.034     (0)  
-   OH-            1.063e-007  9.713e-008    -6.973    -7.013    -0.039     (0)  
-   H2O            5.556e+001  9.980e-001     1.745    -0.001     0.000     18.07
-C(-4)        1.191e-020
-   CH4            1.191e-020  1.193e-020   -19.924   -19.923     0.001     (0)  
-C(4)         5.840e-003
-   HCO3-          4.704e-003  4.303e-003    -2.328    -2.366    -0.039     (0)  
-   CO2            9.958e-004  9.974e-004    -3.002    -3.001     0.001     (0)  
-   CaHCO3+        9.932e-005  9.111e-005    -4.003    -4.040    -0.037     (0)  
-   HC[18O]O2-     9.384e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-     9.384e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   HCO2[18O]-     9.384e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   CaCO3          5.461e-006  5.470e-006    -5.263    -5.262     0.001     (0)  
-   CO[18O]        4.141e-006  4.148e-006    -5.383    -5.382     0.001     (0)  
-   CO3-2          2.801e-006  1.962e-006    -5.553    -5.707    -0.155     (0)  
-   CaHCO2[18O]+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaCO2[18O]     3.268e-008  3.274e-008    -7.486    -7.485     0.001     (0)  
-   HC[18O]O[18O]-  1.872e-008  1.713e-008    -7.728    -7.766    -0.039     (0)  
-   HCO[18O]2-     1.872e-008  1.713e-008    -7.728    -7.766    -0.039     (0)  
-   HC[18O]2O-     1.872e-008  1.713e-008    -7.728    -7.766    -0.039     (0)  
-   CO2[18O]-2     1.677e-008  1.175e-008    -7.776    -7.930    -0.155     (0)  
-Ca           2.451e-003
-   Ca+2           2.345e-003  1.659e-003    -2.630    -2.780    -0.150     (0)  
-   CaHCO3+        9.932e-005  9.111e-005    -4.003    -4.040    -0.037     (0)  
-   CaCO3          5.461e-006  5.470e-006    -5.263    -5.262     0.001     (0)  
-   CaH[13C]O3+    1.108e-006  1.017e-006    -5.955    -5.993    -0.037     (0)  
-   CaHCO2[18O]+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   Ca[13C]O3      6.085e-008  6.095e-008    -7.216    -7.215     0.001     (0)  
-   CaCO2[18O]     3.268e-008  3.274e-008    -7.486    -7.485     0.001     (0)  
-H(0)         6.634e-014
-   H2             3.317e-014  3.322e-014   -13.479   -13.479     0.001     (0)  
-O(0)         0.000e+000
-   O2             0.000e+000  0.000e+000   -65.425   -65.425     0.001     (0)  
-   O[18O]         0.000e+000  0.000e+000   -67.824   -67.824     0.001     (0)  
-[13C](-4)    1.318e-022
-   [13C]H4        1.318e-022  1.320e-022   -21.880   -21.879     0.001     (0)  
-[13C](4)     6.507e-005
-   H[13C]O3-      5.249e-005  4.802e-005    -4.280    -4.319    -0.039     (0)  
-   [13C]O2        1.102e-005  1.103e-005    -4.958    -4.957     0.001     (0)  
-   CaH[13C]O3+    1.108e-006  1.017e-006    -5.955    -5.993    -0.037     (0)  
-   H[13C][18O]O2-  1.047e-007  9.581e-008    -6.980    -7.019    -0.039     (0)  
-   H[13C]O[18O]O-  1.047e-007  9.581e-008    -6.980    -7.019    -0.039     (0)  
-   H[13C]O2[18O]-  1.047e-007  9.581e-008    -6.980    -7.019    -0.039     (0)  
-   Ca[13C]O3      6.085e-008  6.095e-008    -7.216    -7.215     0.001     (0)  
-   [13C]O[18O]    4.581e-008  4.589e-008    -7.339    -7.338     0.001     (0)  
-   [13C]O3-2      3.121e-008  2.187e-008    -7.506    -7.660    -0.155     (0)  
-   CaH[13C][18O]O2+  2.211e-009  2.029e-009    -8.655    -8.693    -0.037     (0)  
-   CaH[13C]O2[18O]+  2.211e-009  2.029e-009    -8.655    -8.693    -0.037     (0)  
-   CaH[13C]O[18O]O+  2.211e-009  2.029e-009    -8.655    -8.693    -0.037     (0)  
-   Ca[13C]O2[18O]  3.642e-010  3.648e-010    -9.439    -9.438     0.001     (0)  
-   H[13C][18O]O[18O]-  2.089e-010  1.912e-010    -9.680    -9.719    -0.039     (0)  
-   H[13C][18O]2O-  2.089e-010  1.912e-010    -9.680    -9.719    -0.039     (0)  
-   H[13C]O[18O]2-  2.089e-010  1.912e-010    -9.680    -9.719    -0.039     (0)  
-   [13C]O2[18O]-2  1.868e-010  1.309e-010    -9.729    -9.883    -0.155     (0)  
-[14C](-4)    1.277e-033
-   [14C]H4        1.277e-033  1.279e-033   -32.894   -32.893     0.001     (0)  
-[14C](4)     6.349e-016
-   H[14C]O3-      5.129e-016  4.692e-016   -15.290   -15.329    -0.039     (0)  
-   [14C]O2        1.067e-016  1.069e-016   -15.972   -15.971     0.001     (0)  
-   CaH[14C]O3+    1.083e-017  9.935e-018   -16.965   -17.003    -0.037     (0)  
-   H[14C][18O]O2-  1.023e-018  9.362e-019   -17.990   -18.029    -0.039     (0)  
-   H[14C]O[18O]O-  1.023e-018  9.362e-019   -17.990   -18.029    -0.039     (0)  
-   H[14C]O2[18O]-  1.023e-018  9.362e-019   -17.990   -18.029    -0.039     (0)  
-   Ca[14C]O3      5.937e-019  5.947e-019   -18.226   -18.226     0.001     (0)  
-   [14C]O[18O]    4.438e-019  4.445e-019   -18.353   -18.352     0.001     (0)  
-   [14C]O3-2      3.046e-019  2.134e-019   -18.516   -18.671    -0.155     (0)  
-   CaH[14C]O2[18O]+  2.161e-020  1.982e-020   -19.665   -19.703    -0.037     (0)  
-   CaH[14C][18O]O2+  2.161e-020  1.982e-020   -19.665   -19.703    -0.037     (0)  
-   CaH[14C]O[18O]O+  2.161e-020  1.982e-020   -19.665   -19.703    -0.037     (0)  
-   Ca[14C]O2[18O]  3.554e-021  3.560e-021   -20.449   -20.449     0.001     (0)  
-   H[14C]O[18O]2-  2.042e-021  1.868e-021   -20.690   -20.729    -0.039     (0)  
-   H[14C][18O]2O-  2.042e-021  1.868e-021   -20.690   -20.729    -0.039     (0)  
-   H[14C][18O]O[18O]-  2.042e-021  1.868e-021   -20.690   -20.729    -0.039     (0)  
-   [14C]O2[18O]-2  1.823e-021  1.277e-021   -20.739   -20.894    -0.155     (0)  
-[18O](-2)    1.109e-001
-   H2[18O]        1.108e-001  1.991e-003    -0.955    -2.701    -1.746     (0)  
-   HCO2[18O]-     9.384e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   HC[18O]O2-     9.384e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-     9.384e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   CO[18O]        4.141e-006  4.148e-006    -5.383    -5.382     0.001     (0)  
-   CaHCO2[18O]+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-[18O](0)     0.000e+000
-   O[18O]         0.000e+000  0.000e+000   -67.824   -67.824     0.001     (0)  
-   [18O]2         0.000e+000  0.000e+000   -70.825   -70.825     0.001     (0)  
-
-------------------------------Saturation indices-------------------------------
-
-	Phase               SI   log IAP   log K(298 K,   1 atm)
-
-	[13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
-	[13C]H4(g)      -19.02    -21.88   -2.86  [13C]H4
-	[13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
-	[13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
-	[14C][18O]2(g)  -19.87    -21.37   -1.50  [14C][18O]2
-	[14C]H4(g)      -30.03    -32.89   -2.86  [14C]H4
-	[14C]O2(g)      -14.50    -15.97   -1.47  [14C]O2
-	[14C]O[18O](g)  -16.88    -18.67   -1.79  [14C]O[18O]
-	[18O]2(g)       -68.53    -70.82   -2.29  [18O]2
-	C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
-	Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
-	Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
-	Ca[13C]O3(s)     -1.96      6.24    8.20  Ca[13C]O3
-	Ca[13C]O[18O]2(s)  -6.86      0.84    7.69  Ca[13C]O[18O]2
-	Ca[14C][18O]3(s) -21.03    -12.88    8.15  Ca[14C][18O]3
-	Ca[14C]O2[18O](s) -15.18     -7.48    7.70  Ca[14C]O2[18O]
-	Ca[14C]O3(s)    -12.97     -4.78    8.19  Ca[14C]O3
-	Ca[14C]O[18O]2(s) -17.87    -10.18    7.69  Ca[14C]O[18O]2
-	CaC[18O]3(s)     -8.07      0.09    8.16  CaC[18O]3
-	CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
-	CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
-	Calcite          -0.01     -8.49   -8.48  CaCO3
-	CH4(g)          -17.06    -19.92   -2.86  CH4
-	CO2(g)           -1.53     -3.00   -1.47  CO2
-	CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-	H2(g)           -10.33    -13.48   -3.15  H2
-	H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
-	H2O(g)           -1.51     -0.00    1.51  H2O
-	O2(g)           -62.53    -65.42   -2.89  O2
-	O[18O](g)       -65.23    -68.12   -2.89  O[18O]
-
-
-Reaction step 69.
-
-Using solution 1.	
-Using solid solution assemblage 1.	With [14C]
-Using reaction 1.	
-
-Reaction 1.	
-
-	 5.000e-004 moles of the following reaction have been added:
-
-	                 Relative
-	Reactant            moles
-
-	CaCO2[18O](s)        0.00608
-	CaCO[18O]2(s)        0.00001
-	CaC[18O]3(s)         0.00000
-	Ca[13C]O2[18O](s)      0.00007
-	Ca[13C]O3(s)         0.01101
-	Ca[13C]O[18O]2(s)      0.00000
-	Ca[13C][18O]3(s)      0.00000
-	Calcite              0.98283
-
-	                 Relative
-	Element             moles
-	C                    0.98893
-	Ca                   1.00000
-	O                    2.99384
-	[13C]                0.01108
-	[18O]                0.00618
-
-----------------------------------User print-----------------------------------
-
-Calcite added:            69  3.4500e-002  5.0000e-004 
-
---------------------------------Solid solutions--------------------------------
-
-
-Solid solution                Component        Moles  Delta moles   Mole fract
-
-Calcite                                    3.21e-002
-                                Calcite    3.15e-002    4.91e-004    9.83e-001
-                          CaCO2[18O](s)    1.94e-004    3.03e-006    6.05e-003
-                          CaCO[18O]2(s)    3.98e-007    6.21e-009    1.24e-005
-                           CaC[18O]3(s)    2.72e-010    4.25e-012    8.50e-009
-                           Ca[13C]O3(s)    3.52e-004    5.50e-006    1.10e-002
-                      Ca[13C]O2[18O](s)    2.17e-006    3.39e-008    6.77e-005
-                      Ca[13C]O[18O]2(s)    4.45e-009    6.96e-011    1.39e-007
-                       Ca[13C][18O]3(s)    3.05e-012    4.76e-014    9.50e-011
-                           Ca[14C]O3(s)    3.40e-015    8.30e-018    1.06e-013
-                      Ca[14C]O2[18O](s)    2.10e-017    5.11e-020    6.54e-016
-                      Ca[14C]O[18O]2(s)    4.30e-020    1.05e-022    1.34e-018
-                       Ca[14C][18O]3(s)    2.94e-023    7.18e-026    9.18e-022
-
---------------------------------Isotope Ratios---------------------------------
-
-            Isotope Ratio	       Ratio	    Input Units
-
-     R(18O)              	1.99520e-003	        -4.9867  permil    
-     R(13C)              	1.11433e-002	        -3.3031  permil    
-     R(14C)              	1.07286e-013	         9.1238  pmc       
-     R(18O) H2O(l)       	1.99520e-003	        -4.9882  permil    
-     R(18O) OH-          	1.92123e-003	        -41.876  permil    
-     R(18O) H3O+         	2.04133e-003	          18.02  permil    
-     R(13C) CO2(aq)      	1.10635e-002	        -10.436  permil    
-     R(14C) CO2(aq)      	1.05755e-013	         8.9936  pmc       
-     R(18O) CO2(aq)      	2.07916e-003	         36.886  permil    
-     R(18O) HCO3-        	1.99520e-003	        -4.9882  permil    
-     R(13C) HCO3-        	1.11598e-002	        -1.8269  permil    
-     R(14C) HCO3-        	1.07603e-013	         9.1508  pmc       
-     R(18O) CO3-2        	1.99520e-003	        -4.9882  permil    
-     R(13C) CO3-2        	1.11438e-002	        -3.2594  permil    
-     R(14C) CO3-2        	1.07294e-013	         9.1245  pmc       
-     R(13C) CH4(aq)      	1.10635e-002	        -10.436  permil    
-     R(14C) CH4(aq)      	1.05755e-013	         8.9936  pmc       
-     R(18O) Calcite      	2.05264e-003	         23.658  permil    
-     R(13C) Calcite      	1.11819e-002	        0.15009  permil    
-     R(14C) Calcite      	1.08029e-013	          9.187  pmc       
-
---------------------------------Isotope Alphas---------------------------------
-
-                                                              1000ln(Alpha)
-                                                         ----------------------
-     Isotope Ratio                   Solution alpha      Solution        25.0 C
-
-Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
-Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
-Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1  -4.1078e-012             0
-Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
-Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1   -1.715e-009             0
-Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
-Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
-Alpha 13C CH4(aq)/CO2(aq)                         1             0             0
-Alpha 14C CH4(aq)/CO2(aq)                         1   5.7732e-012             0
-Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
-Alpha 13C Calcite/CO2(aq)                    1.0107        10.641        10.641
-Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	C                5.840e-003  5.823e-003
-	Ca               2.451e-003  2.444e-003
-	[13C]            6.508e-005  6.489e-005
-	[14C]            6.265e-016  6.247e-016
-	[18O]            1.109e-001  1.106e-001
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   6.989      Charge balance
-                                       pe  =  -1.921      Adjusted to redox equilibrium
-                        Activity of water  =   0.998
-                           Ionic strength  =  7.138e-003
-                       Mass of water (kg)  =  9.971e-001
-                 Total alkalinity (eq/kg)  =  4.902e-003
-                       Total CO2 (mol/kg)  =  5.840e-003
-                      Temperature (deg C)  =  25.00
-                  Electrical balance (eq)  = -2.218e-014
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =   8
-                                  Total H  = 1.110126e+002
-                                  Total O  = 5.540996e+001
-
-----------------------------Distribution of species----------------------------
-
-                                               Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
-
-   H3O+           1.111e-007  1.027e-007    -6.954    -6.989    -0.034     (0)  
-   OH-            1.063e-007  9.713e-008    -6.973    -7.013    -0.039     (0)  
-   H2O            5.556e+001  9.980e-001     1.745    -0.001     0.000     18.07
-C(-4)        7.164e-020
-   CH4            7.164e-020  7.176e-020   -19.145   -19.144     0.001     (0)  
-C(4)         5.840e-003
-   HCO3-          4.704e-003  4.303e-003    -2.328    -2.366    -0.039     (0)  
-   CO2            9.958e-004  9.974e-004    -3.002    -3.001     0.001     (0)  
-   CaHCO3+        9.932e-005  9.111e-005    -4.003    -4.040    -0.037     (0)  
-   HCO[18O]O-     9.384e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   HCO2[18O]-     9.384e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   HC[18O]O2-     9.384e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   CaCO3          5.461e-006  5.470e-006    -5.263    -5.262     0.001     (0)  
-   CO[18O]        4.141e-006  4.148e-006    -5.383    -5.382     0.001     (0)  
-   CO3-2          2.801e-006  1.962e-006    -5.553    -5.707    -0.155     (0)  
-   CaHCO2[18O]+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaCO2[18O]     3.268e-008  3.274e-008    -7.486    -7.485     0.001     (0)  
-   HC[18O]O[18O]-  1.872e-008  1.713e-008    -7.728    -7.766    -0.039     (0)  
-   HCO[18O]2-     1.872e-008  1.713e-008    -7.728    -7.766    -0.039     (0)  
-   HC[18O]2O-     1.872e-008  1.713e-008    -7.728    -7.766    -0.039     (0)  
-   CO2[18O]-2     1.677e-008  1.175e-008    -7.776    -7.930    -0.155     (0)  
-Ca           2.451e-003
-   Ca+2           2.345e-003  1.659e-003    -2.630    -2.780    -0.150     (0)  
-   CaHCO3+        9.932e-005  9.111e-005    -4.003    -4.040    -0.037     (0)  
-   CaCO3          5.461e-006  5.470e-006    -5.263    -5.262     0.001     (0)  
-   CaH[13C]O3+    1.108e-006  1.017e-006    -5.955    -5.993    -0.037     (0)  
-   CaHCO2[18O]+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   Ca[13C]O3      6.085e-008  6.095e-008    -7.216    -7.215     0.001     (0)  
-   CaCO2[18O]     3.268e-008  3.274e-008    -7.486    -7.485     0.001     (0)  
-H(0)         1.039e-013
-   H2             5.194e-014  5.203e-014   -13.284   -13.284     0.001     (0)  
-O(0)         0.000e+000
-   O2             0.000e+000  0.000e+000   -65.815   -65.814     0.001     (0)  
-   O[18O]         0.000e+000  0.000e+000   -68.214   -68.213     0.001     (0)  
-[13C](-4)    7.926e-022
-   [13C]H4        7.926e-022  7.939e-022   -21.101   -21.100     0.001     (0)  
-[13C](4)     6.508e-005
-   H[13C]O3-      5.249e-005  4.802e-005    -4.280    -4.319    -0.039     (0)  
-   [13C]O2        1.102e-005  1.104e-005    -4.958    -4.957     0.001     (0)  
-   CaH[13C]O3+    1.108e-006  1.017e-006    -5.955    -5.993    -0.037     (0)  
-   H[13C]O[18O]O-  1.047e-007  9.581e-008    -6.980    -7.019    -0.039     (0)  
-   H[13C]O2[18O]-  1.047e-007  9.581e-008    -6.980    -7.019    -0.039     (0)  
-   H[13C][18O]O2-  1.047e-007  9.581e-008    -6.980    -7.019    -0.039     (0)  
-   Ca[13C]O3      6.085e-008  6.095e-008    -7.216    -7.215     0.001     (0)  
-   [13C]O[18O]    4.581e-008  4.589e-008    -7.339    -7.338     0.001     (0)  
-   [13C]O3-2      3.122e-008  2.187e-008    -7.506    -7.660    -0.155     (0)  
-   CaH[13C]O2[18O]+  2.212e-009  2.029e-009    -8.655    -8.693    -0.037     (0)  
-   CaH[13C]O[18O]O+  2.212e-009  2.029e-009    -8.655    -8.693    -0.037     (0)  
-   CaH[13C][18O]O2+  2.212e-009  2.029e-009    -8.655    -8.693    -0.037     (0)  
-   Ca[13C]O2[18O]  3.642e-010  3.648e-010    -9.439    -9.438     0.001     (0)  
-   H[13C][18O]O[18O]-  2.090e-010  1.912e-010    -9.680    -9.719    -0.039     (0)  
-   H[13C][18O]2O-  2.090e-010  1.912e-010    -9.680    -9.719    -0.039     (0)  
-   H[13C]O[18O]2-  2.090e-010  1.912e-010    -9.680    -9.719    -0.039     (0)  
-   [13C]O2[18O]-2  1.868e-010  1.309e-010    -9.729    -9.883    -0.155     (0)  
-[14C](-4)    7.576e-033
-   [14C]H4        7.576e-033  7.588e-033   -32.121   -32.120     0.001     (0)  
-[14C](4)     6.265e-016
-   H[14C]O3-      5.061e-016  4.630e-016   -15.296   -15.334    -0.039     (0)  
-   [14C]O2        1.053e-016  1.055e-016   -15.978   -15.977     0.001     (0)  
-   CaH[14C]O3+    1.069e-017  9.804e-018   -16.971   -17.009    -0.037     (0)  
-   H[14C][18O]O2-  1.010e-018  9.238e-019   -17.996   -18.034    -0.039     (0)  
-   H[14C]O[18O]O-  1.010e-018  9.238e-019   -17.996   -18.034    -0.039     (0)  
-   H[14C]O2[18O]-  1.010e-018  9.238e-019   -17.996   -18.034    -0.039     (0)  
-   Ca[14C]O3      5.859e-019  5.869e-019   -18.232   -18.231     0.001     (0)  
-   [14C]O[18O]    4.379e-019  4.386e-019   -18.359   -18.358     0.001     (0)  
-   [14C]O3-2      3.006e-019  2.106e-019   -18.522   -18.677    -0.155     (0)  
-   CaH[14C]O2[18O]+  2.132e-020  1.956e-020   -19.671   -19.709    -0.037     (0)  
-   CaH[14C][18O]O2+  2.132e-020  1.956e-020   -19.671   -19.709    -0.037     (0)  
-   CaH[14C]O[18O]O+  2.132e-020  1.956e-020   -19.671   -19.709    -0.037     (0)  
-   Ca[14C]O2[18O]  3.507e-021  3.513e-021   -20.455   -20.454     0.001     (0)  
-   H[14C][18O]2O-  2.015e-021  1.843e-021   -20.696   -20.734    -0.039     (0)  
-   H[14C][18O]O[18O]-  2.015e-021  1.843e-021   -20.696   -20.734    -0.039     (0)  
-   H[14C]O[18O]2-  2.015e-021  1.843e-021   -20.696   -20.734    -0.039     (0)  
-   [14C]O2[18O]-2  1.799e-021  1.260e-021   -20.745   -20.900    -0.155     (0)  
-[18O](-2)    1.109e-001
-   H2[18O]        1.108e-001  1.991e-003    -0.955    -2.701    -1.746     (0)  
-   HCO2[18O]-     9.384e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   HC[18O]O2-     9.384e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-     9.384e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   CO[18O]        4.141e-006  4.148e-006    -5.383    -5.382     0.001     (0)  
-   CaHCO2[18O]+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-[18O](0)     0.000e+000
-   O[18O]         0.000e+000  0.000e+000   -68.214   -68.213     0.001     (0)  
-   [18O]2         0.000e+000  0.000e+000   -71.215   -71.214     0.001     (0)  
-
-------------------------------Saturation indices-------------------------------
-
-	Phase               SI   log IAP   log K(298 K,   1 atm)
-
-	[13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
-	[13C]H4(g)      -18.24    -21.10   -2.86  [13C]H4
-	[13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
-	[13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
-	[14C][18O]2(g)  -19.87    -21.38   -1.50  [14C][18O]2
-	[14C]H4(g)      -29.26    -32.12   -2.86  [14C]H4
-	[14C]O2(g)      -14.51    -15.98   -1.47  [14C]O2
-	[14C]O[18O](g)  -16.89    -18.68   -1.79  [14C]O[18O]
-	[18O]2(g)       -68.92    -71.21   -2.29  [18O]2
-	C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
-	Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
-	Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
-	Ca[13C]O3(s)     -1.96      6.24    8.20  Ca[13C]O3
-	Ca[13C]O[18O]2(s)  -6.86      0.84    7.69  Ca[13C]O[18O]2
-	Ca[14C][18O]3(s) -21.04    -12.88    8.15  Ca[14C][18O]3
-	Ca[14C]O2[18O](s) -15.18     -7.48    7.70  Ca[14C]O2[18O]
-	Ca[14C]O3(s)    -12.97     -4.78    8.19  Ca[14C]O3
-	Ca[14C]O[18O]2(s) -17.87    -10.18    7.69  Ca[14C]O[18O]2
-	CaC[18O]3(s)     -8.07      0.09    8.16  CaC[18O]3
-	CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
-	CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
-	Calcite          -0.01     -8.49   -8.48  CaCO3
-	CH4(g)          -16.28    -19.14   -2.86  CH4
-	CO2(g)           -1.53     -3.00   -1.47  CO2
-	CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-	H2(g)           -10.13    -13.28   -3.15  H2
-	H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
-	H2O(g)           -1.51     -0.00    1.51  H2O
-	O2(g)           -62.92    -65.81   -2.89  O2
-	O[18O](g)       -65.62    -68.51   -2.89  O[18O]
-
-
-Reaction step 70.
-
-Using solution 1.	
-Using solid solution assemblage 1.	With [14C]
-Using reaction 1.	
-
-Reaction 1.	
-
-	 5.000e-004 moles of the following reaction have been added:
-
-	                 Relative
-	Reactant            moles
-
-	CaCO2[18O](s)        0.00608
-	CaCO[18O]2(s)        0.00001
-	CaC[18O]3(s)         0.00000
-	Ca[13C]O2[18O](s)      0.00007
-	Ca[13C]O3(s)         0.01101
-	Ca[13C]O[18O]2(s)      0.00000
-	Ca[13C][18O]3(s)      0.00000
-	Calcite              0.98283
-
-	                 Relative
-	Element             moles
-	C                    0.98893
-	Ca                   1.00000
-	O                    2.99384
-	[13C]                0.01108
-	[18O]                0.00618
-
-----------------------------------User print-----------------------------------
-
-Calcite added:            70  3.5000e-002  5.0000e-004 
-
---------------------------------Solid solutions--------------------------------
-
-
-Solid solution                Component        Moles  Delta moles   Mole fract
-
-Calcite                                    3.26e-002
-                                Calcite    3.20e-002    4.91e-004    9.83e-001
-                          CaCO2[18O](s)    1.97e-004    3.03e-006    6.05e-003
-                          CaCO[18O]2(s)    4.04e-007    6.21e-009    1.24e-005
-                           CaC[18O]3(s)    2.77e-010    4.25e-012    8.50e-009
-                           Ca[13C]O3(s)    3.58e-004    5.50e-006    1.10e-002
-                      Ca[13C]O2[18O](s)    2.20e-006    3.39e-008    6.77e-005
-                      Ca[13C]O[18O]2(s)    4.52e-009    6.96e-011    1.39e-007
-                       Ca[13C][18O]3(s)    3.09e-012    4.76e-014    9.51e-011
-                           Ca[14C]O3(s)    3.41e-015    8.08e-018    1.05e-013
-                      Ca[14C]O2[18O](s)    2.10e-017    4.98e-020    6.45e-016
-                      Ca[14C]O[18O]2(s)    4.31e-020    1.02e-022    1.32e-018
-                       Ca[14C][18O]3(s)    2.95e-023    6.99e-026    9.06e-022
-
---------------------------------Isotope Ratios---------------------------------
-
-            Isotope Ratio	       Ratio	    Input Units
-
-     R(18O)              	1.99520e-003	        -4.9865  permil    
-     R(13C)              	1.11435e-002	        -3.2782  permil    
-     R(14C)              	1.05889e-013	          9.005  pmc       
-     R(18O) H2O(l)       	1.99520e-003	         -4.988  permil    
-     R(18O) OH-          	1.92123e-003	        -41.875  permil    
-     R(18O) H3O+         	2.04133e-003	          18.02  permil    
-     R(13C) CO2(aq)      	1.10638e-002	        -10.411  permil    
-     R(14C) CO2(aq)      	1.04378e-013	         8.8765  pmc       
-     R(18O) CO2(aq)      	2.07916e-003	         36.886  permil    
-     R(18O) HCO3-        	1.99520e-003	         -4.988  permil    
-     R(13C) HCO3-        	1.11601e-002	         -1.802  permil    
-     R(14C) HCO3-        	1.06202e-013	         9.0316  pmc       
-     R(18O) CO3-2        	1.99520e-003	         -4.988  permil    
-     R(13C) CO3-2        	1.11440e-002	        -3.2345  permil    
-     R(14C) CO3-2        	1.05897e-013	         9.0057  pmc       
-     R(13C) CH4(aq)      	1.10638e-002	        -10.411  permil    
-     R(14C) CH4(aq)      	1.04378e-013	         8.8765  pmc       
-     R(18O) Calcite      	2.05264e-003	         23.658  permil    
-     R(13C) Calcite      	1.11822e-002	         0.1751  permil    
-     R(14C) Calcite      	1.06623e-013	         9.0674  pmc       
-
---------------------------------Isotope Alphas---------------------------------
-
-                                                              1000ln(Alpha)
-                                                         ----------------------
-     Isotope Ratio                   Solution alpha      Solution        25.0 C
-
-Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
-Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
-Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1   -5.218e-012             0
-Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
-Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1  -1.6416e-009             0
-Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
-Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
-Alpha 13C CH4(aq)/CO2(aq)                         1   1.0214e-011             0
-Alpha 14C CH4(aq)/CO2(aq)                         1  -2.2204e-012             0
-Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
-Alpha 13C Calcite/CO2(aq)                    1.0107        10.641        10.641
-Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	C                5.840e-003  5.823e-003
-	Ca               2.451e-003  2.444e-003
-	[13C]            6.508e-005  6.489e-005
-	[14C]            6.184e-016  6.166e-016
-	[18O]            1.109e-001  1.106e-001
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   6.989      Charge balance
-                                       pe  =  -1.845      Adjusted to redox equilibrium
-                        Activity of water  =   0.998
-                           Ionic strength  =  7.138e-003
-                       Mass of water (kg)  =  9.971e-001
-                 Total alkalinity (eq/kg)  =  4.902e-003
-                       Total CO2 (mol/kg)  =  5.840e-003
-                      Temperature (deg C)  =  25.00
-                  Electrical balance (eq)  = -2.218e-014
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =   9
-                                  Total H  = 1.110126e+002
-                                  Total O  = 5.540996e+001
-
-----------------------------Distribution of species----------------------------
-
-                                               Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
-
-   H3O+           1.111e-007  1.027e-007    -6.954    -6.989    -0.034     (0)  
-   OH-            1.063e-007  9.713e-008    -6.973    -7.013    -0.039     (0)  
-   H2O            5.556e+001  9.980e-001     1.745    -0.001     0.000     18.07
-C(-4)        1.781e-020
-   CH4            1.781e-020  1.784e-020   -19.749   -19.749     0.001     (0)  
-C(4)         5.840e-003
-   HCO3-          4.704e-003  4.303e-003    -2.328    -2.366    -0.039     (0)  
-   CO2            9.958e-004  9.974e-004    -3.002    -3.001     0.001     (0)  
-   CaHCO3+        9.932e-005  9.111e-005    -4.003    -4.040    -0.037     (0)  
-   HCO2[18O]-     9.384e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   HC[18O]O2-     9.384e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-     9.384e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   CaCO3          5.461e-006  5.470e-006    -5.263    -5.262     0.001     (0)  
-   CO[18O]        4.141e-006  4.148e-006    -5.383    -5.382     0.001     (0)  
-   CO3-2          2.801e-006  1.962e-006    -5.553    -5.707    -0.155     (0)  
-   CaHCO2[18O]+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaCO2[18O]     3.268e-008  3.274e-008    -7.486    -7.485     0.001     (0)  
-   HC[18O]O[18O]-  1.872e-008  1.713e-008    -7.728    -7.766    -0.039     (0)  
-   HCO[18O]2-     1.872e-008  1.713e-008    -7.728    -7.766    -0.039     (0)  
-   HC[18O]2O-     1.872e-008  1.713e-008    -7.728    -7.766    -0.039     (0)  
-   CO2[18O]-2     1.677e-008  1.175e-008    -7.776    -7.930    -0.155     (0)  
-Ca           2.451e-003
-   Ca+2           2.345e-003  1.659e-003    -2.630    -2.780    -0.150     (0)  
-   CaHCO3+        9.932e-005  9.111e-005    -4.003    -4.040    -0.037     (0)  
-   CaCO3          5.461e-006  5.470e-006    -5.263    -5.262     0.001     (0)  
-   CaH[13C]O3+    1.108e-006  1.017e-006    -5.955    -5.993    -0.037     (0)  
-   CaHCO2[18O]+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   Ca[13C]O3      6.085e-008  6.095e-008    -7.216    -7.215     0.001     (0)  
-   CaCO2[18O]     3.268e-008  3.274e-008    -7.486    -7.485     0.001     (0)  
-H(0)         7.335e-014
-   H2             3.668e-014  3.674e-014   -13.436   -13.435     0.001     (0)  
-O(0)         0.000e+000
-   O2             0.000e+000  0.000e+000   -65.513   -65.512     0.001     (0)  
-   O[18O]         0.000e+000  0.000e+000   -67.912   -67.911     0.001     (0)  
-[13C](-4)    1.970e-022
-   [13C]H4        1.970e-022  1.974e-022   -21.705   -21.705     0.001     (0)  
-[13C](4)     6.508e-005
-   H[13C]O3-      5.249e-005  4.802e-005    -4.280    -4.319    -0.039     (0)  
-   [13C]O2        1.102e-005  1.104e-005    -4.958    -4.957     0.001     (0)  
-   CaH[13C]O3+    1.108e-006  1.017e-006    -5.955    -5.993    -0.037     (0)  
-   H[13C]O2[18O]-  1.047e-007  9.582e-008    -6.980    -7.019    -0.039     (0)  
-   H[13C][18O]O2-  1.047e-007  9.582e-008    -6.980    -7.019    -0.039     (0)  
-   H[13C]O[18O]O-  1.047e-007  9.582e-008    -6.980    -7.019    -0.039     (0)  
-   Ca[13C]O3      6.085e-008  6.095e-008    -7.216    -7.215     0.001     (0)  
-   [13C]O[18O]    4.581e-008  4.589e-008    -7.339    -7.338     0.001     (0)  
-   [13C]O3-2      3.122e-008  2.187e-008    -7.506    -7.660    -0.155     (0)  
-   CaH[13C]O[18O]O+  2.212e-009  2.029e-009    -8.655    -8.693    -0.037     (0)  
-   CaH[13C][18O]O2+  2.212e-009  2.029e-009    -8.655    -8.693    -0.037     (0)  
-   CaH[13C]O2[18O]+  2.212e-009  2.029e-009    -8.655    -8.693    -0.037     (0)  
-   Ca[13C]O2[18O]  3.642e-010  3.648e-010    -9.439    -9.438     0.001     (0)  
-   H[13C][18O]O[18O]-  2.090e-010  1.912e-010    -9.680    -9.719    -0.039     (0)  
-   H[13C][18O]2O-  2.090e-010  1.912e-010    -9.680    -9.719    -0.039     (0)  
-   H[13C]O[18O]2-  2.090e-010  1.912e-010    -9.680    -9.719    -0.039     (0)  
-   [13C]O2[18O]-2  1.868e-010  1.309e-010    -9.729    -9.883    -0.155     (0)  
-[14C](-4)    1.859e-033
-   [14C]H4        1.859e-033  1.862e-033   -32.731   -32.730     0.001     (0)  
-[14C](4)     6.184e-016
-   H[14C]O3-      4.995e-016  4.570e-016   -15.301   -15.340    -0.039     (0)  
-   [14C]O2        1.039e-016  1.041e-016   -15.983   -15.983     0.001     (0)  
-   CaH[14C]O3+    1.055e-017  9.676e-018   -16.977   -17.014    -0.037     (0)  
-   H[14C][18O]O2-  9.966e-019  9.118e-019   -18.001   -18.040    -0.039     (0)  
-   H[14C]O[18O]O-  9.966e-019  9.118e-019   -18.001   -18.040    -0.039     (0)  
-   H[14C]O2[18O]-  9.966e-019  9.118e-019   -18.001   -18.040    -0.039     (0)  
-   Ca[14C]O3      5.783e-019  5.792e-019   -18.238   -18.237     0.001     (0)  
-   [14C]O[18O]    4.322e-019  4.329e-019   -18.364   -18.364     0.001     (0)  
-   [14C]O3-2      2.966e-019  2.078e-019   -18.528   -18.682    -0.155     (0)  
-   CaH[14C]O2[18O]+  2.105e-020  1.931e-020   -19.677   -19.714    -0.037     (0)  
-   CaH[14C][18O]O2+  2.105e-020  1.931e-020   -19.677   -19.714    -0.037     (0)  
-   CaH[14C]O[18O]O+  2.105e-020  1.931e-020   -19.677   -19.714    -0.037     (0)  
-   Ca[14C]O2[18O]  3.461e-021  3.467e-021   -20.461   -20.460     0.001     (0)  
-   H[14C][18O]O[18O]-  1.989e-021  1.819e-021   -20.701   -20.740    -0.039     (0)  
-   H[14C]O[18O]2-  1.989e-021  1.819e-021   -20.701   -20.740    -0.039     (0)  
-   H[14C][18O]2O-  1.989e-021  1.819e-021   -20.701   -20.740    -0.039     (0)  
-   [14C]O2[18O]-2  1.776e-021  1.244e-021   -20.751   -20.905    -0.155     (0)  
-[18O](-2)    1.109e-001
-   H2[18O]        1.108e-001  1.991e-003    -0.955    -2.701    -1.746     (0)  
-   HCO2[18O]-     9.384e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   HC[18O]O2-     9.384e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-     9.384e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   CO[18O]        4.141e-006  4.148e-006    -5.383    -5.382     0.001     (0)  
-   CaHCO2[18O]+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-[18O](0)     0.000e+000
-   O[18O]         0.000e+000  0.000e+000   -67.912   -67.911     0.001     (0)  
-   [18O]2         0.000e+000  0.000e+000   -70.913   -70.912     0.001     (0)  
-
-------------------------------Saturation indices-------------------------------
-
-	Phase               SI   log IAP   log K(298 K,   1 atm)
-
-	[13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
-	[13C]H4(g)      -18.84    -21.70   -2.86  [13C]H4
-	[13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
-	[13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
-	[14C][18O]2(g)  -19.88    -21.38   -1.50  [14C][18O]2
-	[14C]H4(g)      -29.87    -32.73   -2.86  [14C]H4
-	[14C]O2(g)      -14.51    -15.98   -1.47  [14C]O2
-	[14C]O[18O](g)  -16.90    -18.68   -1.79  [14C]O[18O]
-	[18O]2(g)       -68.62    -70.91   -2.29  [18O]2
-	C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
-	Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
-	Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
-	Ca[13C]O3(s)     -1.96      6.24    8.20  Ca[13C]O3
-	Ca[13C]O[18O]2(s)  -6.86      0.84    7.69  Ca[13C]O[18O]2
-	Ca[14C][18O]3(s) -21.04    -12.89    8.15  Ca[14C][18O]3
-	Ca[14C]O2[18O](s) -15.19     -7.49    7.70  Ca[14C]O2[18O]
-	Ca[14C]O3(s)    -12.98     -4.79    8.19  Ca[14C]O3
-	Ca[14C]O[18O]2(s) -17.88    -10.19    7.69  Ca[14C]O[18O]2
-	CaC[18O]3(s)     -8.07      0.09    8.16  CaC[18O]3
-	CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
-	CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
-	Calcite          -0.01     -8.49   -8.48  CaCO3
-	CH4(g)          -16.89    -19.75   -2.86  CH4
-	CO2(g)           -1.53     -3.00   -1.47  CO2
-	CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-	H2(g)           -10.28    -13.43   -3.15  H2
-	H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
-	H2O(g)           -1.51     -0.00    1.51  H2O
-	O2(g)           -62.62    -65.51   -2.89  O2
-	O[18O](g)       -65.32    -68.21   -2.89  O[18O]
-
-
-Reaction step 71.
-
-Using solution 1.	
-Using solid solution assemblage 1.	With [14C]
-Using reaction 1.	
-
-Reaction 1.	
-
-	 5.000e-004 moles of the following reaction have been added:
-
-	                 Relative
-	Reactant            moles
-
-	CaCO2[18O](s)        0.00608
-	CaCO[18O]2(s)        0.00001
-	CaC[18O]3(s)         0.00000
-	Ca[13C]O2[18O](s)      0.00007
-	Ca[13C]O3(s)         0.01101
-	Ca[13C]O[18O]2(s)      0.00000
-	Ca[13C][18O]3(s)      0.00000
-	Calcite              0.98283
-
-	                 Relative
-	Element             moles
-	C                    0.98893
-	Ca                   1.00000
-	O                    2.99384
-	[13C]                0.01108
-	[18O]                0.00618
-
-----------------------------------User print-----------------------------------
-
-Calcite added:            71  3.5500e-002  5.0000e-004 
-
---------------------------------Solid solutions--------------------------------
-
-
-Solid solution                Component        Moles  Delta moles   Mole fract
-
-Calcite                                    3.31e-002
-                                Calcite    3.25e-002    4.91e-004    9.83e-001
-                          CaCO2[18O](s)    2.00e-004    3.03e-006    6.05e-003
-                          CaCO[18O]2(s)    4.11e-007    6.21e-009    1.24e-005
-                           CaC[18O]3(s)    2.81e-010    4.25e-012    8.50e-009
-                           Ca[13C]O3(s)    3.63e-004    5.50e-006    1.10e-002
-                      Ca[13C]O2[18O](s)    2.24e-006    3.39e-008    6.77e-005
-                      Ca[13C]O[18O]2(s)    4.59e-009    6.96e-011    1.39e-007
-                       Ca[13C][18O]3(s)    3.14e-012    4.76e-014    9.51e-011
-                           Ca[14C]O3(s)    3.42e-015    7.88e-018    1.03e-013
-                      Ca[14C]O2[18O](s)    2.11e-017    4.85e-020    6.37e-016
-                      Ca[14C]O[18O]2(s)    4.32e-020    9.96e-023    1.31e-018
-                       Ca[14C][18O]3(s)    2.96e-023    6.81e-026    8.95e-022
-
---------------------------------Isotope Ratios---------------------------------
-
-            Isotope Ratio	       Ratio	    Input Units
-
-     R(18O)              	1.99520e-003	        -4.9864  permil    
-     R(13C)              	1.11438e-002	        -3.2539  permil    
-     R(14C)              	1.04528e-013	         8.8893  pmc       
-     R(18O) H2O(l)       	1.99520e-003	        -4.9879  permil    
-     R(18O) OH-          	1.92123e-003	        -41.875  permil    
-     R(18O) H3O+         	2.04133e-003	          18.02  permil    
-     R(13C) CO2(aq)      	1.10641e-002	        -10.387  permil    
-     R(14C) CO2(aq)      	1.03036e-013	         8.7624  pmc       
-     R(18O) CO2(aq)      	2.07916e-003	         36.886  permil    
-     R(18O) HCO3-        	1.99520e-003	        -4.9879  permil    
-     R(13C) HCO3-        	1.11603e-002	        -1.7777  permil    
-     R(14C) HCO3-        	1.04837e-013	         8.9156  pmc       
-     R(18O) CO3-2        	1.99520e-003	        -4.9879  permil    
-     R(13C) CO3-2        	1.11443e-002	        -3.2102  permil    
-     R(14C) CO3-2        	1.04536e-013	           8.89  pmc       
-     R(13C) CH4(aq)      	1.10641e-002	        -10.387  permil    
-     R(14C) CH4(aq)      	1.03036e-013	         8.7624  pmc       
-     R(18O) Calcite      	2.05264e-003	         23.659  permil    
-     R(13C) Calcite      	1.11824e-002	        0.19946  permil    
-     R(14C) Calcite      	1.05253e-013	         8.9509  pmc       
-
---------------------------------Isotope Alphas---------------------------------
-
-                                                              1000ln(Alpha)
-                                                         ----------------------
-     Isotope Ratio                   Solution alpha      Solution        25.0 C
-
-Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
-Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
-Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1  -6.1062e-012             0
-Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
-Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1  -1.6257e-009             0
-Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
-Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
-Alpha 13C CH4(aq)/CO2(aq)                         1   1.3101e-011             0
-Alpha 14C CH4(aq)/CO2(aq)                         1   9.1038e-012             0
-Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
-Alpha 13C Calcite/CO2(aq)                    1.0107        10.641        10.641
-Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	C                5.840e-003  5.823e-003
-	Ca               2.451e-003  2.444e-003
-	[13C]            6.508e-005  6.489e-005
-	[14C]            6.104e-016  6.087e-016
-	[18O]            1.109e-001  1.106e-001
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   6.989      Charge balance
-                                       pe  =  -1.952      Adjusted to redox equilibrium
-                        Activity of water  =   0.998
-                           Ionic strength  =  7.138e-003
-                       Mass of water (kg)  =  9.971e-001
-                 Total alkalinity (eq/kg)  =  4.902e-003
-                       Total CO2 (mol/kg)  =  5.840e-003
-                      Temperature (deg C)  =  25.00
-                  Electrical balance (eq)  = -2.220e-014
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =   7
-                                  Total H  = 1.110126e+002
-                                  Total O  = 5.540996e+001
-
-----------------------------Distribution of species----------------------------
-
-                                               Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
-
-   H3O+           1.111e-007  1.027e-007    -6.954    -6.989    -0.034     (0)  
-   OH-            1.063e-007  9.713e-008    -6.973    -7.013    -0.039     (0)  
-   H2O            5.556e+001  9.980e-001     1.745    -0.001     0.000     18.07
-C(-4)        1.266e-019
-   CH4            1.266e-019  1.268e-019   -18.898   -18.897     0.001     (0)  
-C(4)         5.840e-003
-   HCO3-          4.704e-003  4.303e-003    -2.328    -2.366    -0.039     (0)  
-   CO2            9.958e-004  9.974e-004    -3.002    -3.001     0.001     (0)  
-   CaHCO3+        9.932e-005  9.111e-005    -4.003    -4.040    -0.037     (0)  
-   HC[18O]O2-     9.384e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-     9.384e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   HCO2[18O]-     9.384e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   CaCO3          5.461e-006  5.470e-006    -5.263    -5.262     0.001     (0)  
-   CO[18O]        4.141e-006  4.148e-006    -5.383    -5.382     0.001     (0)  
-   CO3-2          2.801e-006  1.962e-006    -5.553    -5.707    -0.155     (0)  
-   CaHCO2[18O]+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaCO2[18O]     3.268e-008  3.274e-008    -7.486    -7.485     0.001     (0)  
-   HC[18O]O[18O]-  1.872e-008  1.713e-008    -7.728    -7.766    -0.039     (0)  
-   HCO[18O]2-     1.872e-008  1.713e-008    -7.728    -7.766    -0.039     (0)  
-   HC[18O]2O-     1.872e-008  1.713e-008    -7.728    -7.766    -0.039     (0)  
-   CO2[18O]-2     1.677e-008  1.175e-008    -7.776    -7.930    -0.155     (0)  
-Ca           2.451e-003
-   Ca+2           2.345e-003  1.659e-003    -2.630    -2.780    -0.150     (0)  
-   CaHCO3+        9.932e-005  9.111e-005    -4.003    -4.040    -0.037     (0)  
-   CaCO3          5.461e-006  5.470e-006    -5.263    -5.262     0.001     (0)  
-   CaH[13C]O3+    1.108e-006  1.017e-006    -5.955    -5.993    -0.037     (0)  
-   CaHCO2[18O]+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   Ca[13C]O3      6.085e-008  6.095e-008    -7.216    -7.215     0.001     (0)  
-   CaCO2[18O]     3.268e-008  3.274e-008    -7.486    -7.485     0.001     (0)  
-H(0)         1.198e-013
-   H2             5.989e-014  5.998e-014   -13.223   -13.222     0.001     (0)  
-O(0)         0.000e+000
-   O2             0.000e+000  0.000e+000   -65.939   -65.938     0.001     (0)  
-   O[18O]         0.000e+000  0.000e+000   -68.338   -68.337     0.001     (0)  
-[13C](-4)    1.401e-021
-   [13C]H4        1.401e-021  1.403e-021   -20.854   -20.853     0.001     (0)  
-[13C](4)     6.508e-005
-   H[13C]O3-      5.249e-005  4.802e-005    -4.280    -4.319    -0.039     (0)  
-   [13C]O2        1.102e-005  1.104e-005    -4.958    -4.957     0.001     (0)  
-   CaH[13C]O3+    1.108e-006  1.017e-006    -5.955    -5.993    -0.037     (0)  
-   H[13C][18O]O2-  1.047e-007  9.582e-008    -6.980    -7.019    -0.039     (0)  
-   H[13C]O[18O]O-  1.047e-007  9.582e-008    -6.980    -7.019    -0.039     (0)  
-   H[13C]O2[18O]-  1.047e-007  9.582e-008    -6.980    -7.019    -0.039     (0)  
-   Ca[13C]O3      6.085e-008  6.095e-008    -7.216    -7.215     0.001     (0)  
-   [13C]O[18O]    4.582e-008  4.589e-008    -7.339    -7.338     0.001     (0)  
-   [13C]O3-2      3.122e-008  2.187e-008    -7.506    -7.660    -0.155     (0)  
-   CaH[13C][18O]O2+  2.212e-009  2.029e-009    -8.655    -8.693    -0.037     (0)  
-   CaH[13C]O2[18O]+  2.212e-009  2.029e-009    -8.655    -8.693    -0.037     (0)  
-   CaH[13C]O[18O]O+  2.212e-009  2.029e-009    -8.655    -8.693    -0.037     (0)  
-   Ca[13C]O2[18O]  3.642e-010  3.648e-010    -9.439    -9.438     0.001     (0)  
-   H[13C][18O]O[18O]-  2.090e-010  1.912e-010    -9.680    -9.719    -0.039     (0)  
-   H[13C][18O]2O-  2.090e-010  1.912e-010    -9.680    -9.719    -0.039     (0)  
-   H[13C]O[18O]2-  2.090e-010  1.912e-010    -9.680    -9.719    -0.039     (0)  
-   [13C]O2[18O]-2  1.869e-010  1.309e-010    -9.728    -9.883    -0.155     (0)  
-[14C](-4)    1.304e-032
-   [14C]H4        1.304e-032  1.306e-032   -31.885   -31.884     0.001     (0)  
-[14C](4)     6.104e-016
-   H[14C]O3-      4.931e-016  4.511e-016   -15.307   -15.346    -0.039     (0)  
-   [14C]O2        1.026e-016  1.028e-016   -15.989   -15.988     0.001     (0)  
-   CaH[14C]O3+    1.041e-017  9.552e-018   -16.982   -17.020    -0.037     (0)  
-   H[14C][18O]O2-  9.838e-019  9.001e-019   -18.007   -18.046    -0.039     (0)  
-   H[14C]O[18O]O-  9.838e-019  9.001e-019   -18.007   -18.046    -0.039     (0)  
-   H[14C]O2[18O]-  9.838e-019  9.001e-019   -18.007   -18.046    -0.039     (0)  
-   Ca[14C]O3      5.708e-019  5.718e-019   -18.243   -18.243     0.001     (0)  
-   [14C]O[18O]    4.267e-019  4.274e-019   -18.370   -18.369     0.001     (0)  
-   [14C]O3-2      2.928e-019  2.051e-019   -18.533   -18.688    -0.155     (0)  
-   CaH[14C]O2[18O]+  2.078e-020  1.906e-020   -19.682   -19.720    -0.037     (0)  
-   CaH[14C][18O]O2+  2.078e-020  1.906e-020   -19.682   -19.720    -0.037     (0)  
-   CaH[14C]O[18O]O+  2.078e-020  1.906e-020   -19.682   -19.720    -0.037     (0)  
-   Ca[14C]O2[18O]  3.417e-021  3.422e-021   -20.466   -20.466     0.001     (0)  
-   H[14C]O[18O]2-  1.963e-021  1.796e-021   -20.707   -20.746    -0.039     (0)  
-   H[14C][18O]2O-  1.963e-021  1.796e-021   -20.707   -20.746    -0.039     (0)  
-   H[14C][18O]O[18O]-  1.963e-021  1.796e-021   -20.707   -20.746    -0.039     (0)  
-   [14C]O2[18O]-2  1.753e-021  1.228e-021   -20.756   -20.911    -0.155     (0)  
-[18O](-2)    1.109e-001
-   H2[18O]        1.108e-001  1.991e-003    -0.955    -2.701    -1.746     (0)  
-   HCO2[18O]-     9.384e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   HC[18O]O2-     9.384e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-     9.384e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   CO[18O]        4.141e-006  4.148e-006    -5.383    -5.382     0.001     (0)  
-   CaHCO2[18O]+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-[18O](0)     0.000e+000
-   O[18O]         0.000e+000  0.000e+000   -68.338   -68.337     0.001     (0)  
-   [18O]2         0.000e+000  0.000e+000   -71.339   -71.338     0.001     (0)  
-
-------------------------------Saturation indices-------------------------------
-
-	Phase               SI   log IAP   log K(298 K,   1 atm)
-
-	[13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
-	[13C]H4(g)      -17.99    -20.85   -2.86  [13C]H4
-	[13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
-	[13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
-	[14C][18O]2(g)  -19.88    -21.39   -1.50  [14C][18O]2
-	[14C]H4(g)      -29.02    -31.88   -2.86  [14C]H4
-	[14C]O2(g)      -14.52    -15.99   -1.47  [14C]O2
-	[14C]O[18O](g)  -16.90    -18.69   -1.79  [14C]O[18O]
-	[18O]2(g)       -69.05    -71.34   -2.29  [18O]2
-	C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
-	Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
-	Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
-	Ca[13C]O3(s)     -1.96      6.24    8.20  Ca[13C]O3
-	Ca[13C]O[18O]2(s)  -6.86      0.84    7.69  Ca[13C]O[18O]2
-	Ca[14C][18O]3(s) -21.05    -12.89    8.15  Ca[14C][18O]3
-	Ca[14C]O2[18O](s) -15.20     -7.49    7.70  Ca[14C]O2[18O]
-	Ca[14C]O3(s)    -12.99     -4.79    8.19  Ca[14C]O3
-	Ca[14C]O[18O]2(s) -17.88    -10.19    7.69  Ca[14C]O[18O]2
-	CaC[18O]3(s)     -8.07      0.09    8.16  CaC[18O]3
-	CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
-	CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
-	Calcite          -0.01     -8.49   -8.48  CaCO3
-	CH4(g)          -16.04    -18.90   -2.86  CH4
-	CO2(g)           -1.53     -3.00   -1.47  CO2
-	CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-	H2(g)           -10.07    -13.22   -3.15  H2
-	H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
-	H2O(g)           -1.51     -0.00    1.51  H2O
-	O2(g)           -63.05    -65.94   -2.89  O2
-	O[18O](g)       -65.75    -68.64   -2.89  O[18O]
-
-
-Reaction step 72.
-
-Using solution 1.	
-Using solid solution assemblage 1.	With [14C]
-Using reaction 1.	
-
-Reaction 1.	
-
-	 5.000e-004 moles of the following reaction have been added:
-
-	                 Relative
-	Reactant            moles
-
-	CaCO2[18O](s)        0.00608
-	CaCO[18O]2(s)        0.00001
-	CaC[18O]3(s)         0.00000
-	Ca[13C]O2[18O](s)      0.00007
-	Ca[13C]O3(s)         0.01101
-	Ca[13C]O[18O]2(s)      0.00000
-	Ca[13C][18O]3(s)      0.00000
-	Calcite              0.98283
-
-	                 Relative
-	Element             moles
-	C                    0.98893
-	Ca                   1.00000
-	O                    2.99384
-	[13C]                0.01108
-	[18O]                0.00618
-
-----------------------------------User print-----------------------------------
-
-Calcite added:            72  3.6000e-002  5.0000e-004 
-
---------------------------------Solid solutions--------------------------------
-
-
-Solid solution                Component        Moles  Delta moles   Mole fract
-
-Calcite                                    3.36e-002
-                                Calcite    3.30e-002    4.91e-004    9.83e-001
-                          CaCO2[18O](s)    2.03e-004    3.03e-006    6.05e-003
-                          CaCO[18O]2(s)    4.17e-007    6.21e-009    1.24e-005
-                           CaC[18O]3(s)    2.85e-010    4.25e-012    8.50e-009
-                           Ca[13C]O3(s)    3.69e-004    5.50e-006    1.10e-002
-                      Ca[13C]O2[18O](s)    2.27e-006    3.39e-008    6.77e-005
-                      Ca[13C]O[18O]2(s)    4.66e-009    6.96e-011    1.39e-007
-                       Ca[13C][18O]3(s)    3.19e-012    4.76e-014    9.51e-011
-                           Ca[14C]O3(s)    3.43e-015    7.68e-018    1.02e-013
-                      Ca[14C]O2[18O](s)    2.11e-017    4.73e-020    6.29e-016
-                      Ca[14C]O[18O]2(s)    4.33e-020    9.70e-023    1.29e-018
-                       Ca[14C][18O]3(s)    2.96e-023    6.64e-026    8.83e-022
-
---------------------------------Isotope Ratios---------------------------------
-
-            Isotope Ratio	       Ratio	    Input Units
-
-     R(18O)              	1.99520e-003	        -4.9862  permil    
-     R(13C)              	1.11441e-002	        -3.2302  permil    
-     R(14C)              	1.03202e-013	         8.7765  pmc       
-     R(18O) H2O(l)       	1.99520e-003	        -4.9878  permil    
-     R(18O) OH-          	1.92123e-003	        -41.875  permil    
-     R(18O) H3O+         	2.04133e-003	          18.02  permil    
-     R(13C) CO2(aq)      	1.10643e-002	        -10.364  permil    
-     R(14C) CO2(aq)      	1.01729e-013	         8.6512  pmc       
-     R(18O) CO2(aq)      	2.07916e-003	         36.886  permil    
-     R(18O) HCO3-        	1.99520e-003	        -4.9878  permil    
-     R(13C) HCO3-        	1.11606e-002	         -1.754  permil    
-     R(14C) HCO3-        	1.03507e-013	         8.8024  pmc       
-     R(18O) CO3-2        	1.99520e-003	        -4.9878  permil    
-     R(13C) CO3-2        	1.11446e-002	        -3.1865  permil    
-     R(14C) CO3-2        	1.03210e-013	         8.7772  pmc       
-     R(13C) CH4(aq)      	1.10643e-002	        -10.364  permil    
-     R(14C) CH4(aq)      	1.01729e-013	         8.6512  pmc       
-     R(18O) Calcite      	2.05264e-003	         23.659  permil    
-     R(13C) Calcite      	1.11827e-002	        0.22321  permil    
-     R(14C) Calcite      	1.03917e-013	         8.8373  pmc       
-
---------------------------------Isotope Alphas---------------------------------
-
-                                                              1000ln(Alpha)
-                                                         ----------------------
-     Isotope Ratio                   Solution alpha      Solution        25.0 C
-
-Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
-Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
-Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1  -6.3283e-012             0
-Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
-Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1   -1.483e-009             0
-Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
-Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
-Alpha 13C CH4(aq)/CO2(aq)                         1   1.2212e-011             0
-Alpha 14C CH4(aq)/CO2(aq)                         1   5.9952e-012             0
-Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
-Alpha 13C Calcite/CO2(aq)                    1.0107        10.641        10.641
-Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	C                5.840e-003  5.823e-003
-	Ca               2.451e-003  2.444e-003
-	[13C]            6.508e-005  6.489e-005
-	[14C]            6.027e-016  6.009e-016
-	[18O]            1.109e-001  1.106e-001
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   6.989      Charge balance
-                                       pe  =  -2.018      Adjusted to redox equilibrium
-                        Activity of water  =   0.998
-                           Ionic strength  =  7.138e-003
-                       Mass of water (kg)  =  9.971e-001
-                 Total alkalinity (eq/kg)  =  4.902e-003
-                       Total CO2 (mol/kg)  =  5.840e-003
-                      Temperature (deg C)  =  25.00
-                  Electrical balance (eq)  = -2.223e-014
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =   9
-                                  Total H  = 1.110126e+002
-                                  Total O  = 5.540996e+001
-
-----------------------------Distribution of species----------------------------
-
-                                               Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
-
-   H3O+           1.111e-007  1.027e-007    -6.954    -6.989    -0.034     (0)  
-   OH-            1.063e-007  9.713e-008    -6.973    -7.013    -0.039     (0)  
-   H2O            5.556e+001  9.980e-001     1.745    -0.001     0.000     18.07
-C(-4)        4.255e-019
-   CH4            4.255e-019  4.262e-019   -18.371   -18.370     0.001     (0)  
-C(4)         5.840e-003
-   HCO3-          4.704e-003  4.303e-003    -2.328    -2.366    -0.039     (0)  
-   CO2            9.958e-004  9.974e-004    -3.002    -3.001     0.001     (0)  
-   CaHCO3+        9.932e-005  9.111e-005    -4.003    -4.040    -0.037     (0)  
-   HCO[18O]O-     9.384e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   HCO2[18O]-     9.384e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   HC[18O]O2-     9.384e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   CaCO3          5.461e-006  5.470e-006    -5.263    -5.262     0.001     (0)  
-   CO[18O]        4.141e-006  4.148e-006    -5.383    -5.382     0.001     (0)  
-   CO3-2          2.801e-006  1.962e-006    -5.553    -5.707    -0.155     (0)  
-   CaHCO2[18O]+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaCO2[18O]     3.268e-008  3.274e-008    -7.486    -7.485     0.001     (0)  
-   HC[18O]O[18O]-  1.872e-008  1.713e-008    -7.728    -7.766    -0.039     (0)  
-   HCO[18O]2-     1.872e-008  1.713e-008    -7.728    -7.766    -0.039     (0)  
-   HC[18O]2O-     1.872e-008  1.713e-008    -7.728    -7.766    -0.039     (0)  
-   CO2[18O]-2     1.677e-008  1.175e-008    -7.776    -7.930    -0.155     (0)  
-Ca           2.451e-003
-   Ca+2           2.345e-003  1.659e-003    -2.630    -2.780    -0.150     (0)  
-   CaHCO3+        9.932e-005  9.111e-005    -4.003    -4.040    -0.037     (0)  
-   CaCO3          5.461e-006  5.470e-006    -5.263    -5.262     0.001     (0)  
-   CaH[13C]O3+    1.109e-006  1.017e-006    -5.955    -5.993    -0.037     (0)  
-   CaHCO2[18O]+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   Ca[13C]O3      6.086e-008  6.096e-008    -7.216    -7.215     0.001     (0)  
-   CaCO2[18O]     3.268e-008  3.274e-008    -7.486    -7.485     0.001     (0)  
-H(0)         1.622e-013
-   H2             8.109e-014  8.122e-014   -13.091   -13.090     0.001     (0)  
-O(0)         0.000e+000
-   O2             0.000e+000  0.000e+000   -66.202   -66.201     0.001     (0)  
-   O[18O]         0.000e+000  0.000e+000   -68.601   -68.600     0.001     (0)  
-[13C](-4)    4.708e-021
-   [13C]H4        4.708e-021  4.716e-021   -20.327   -20.326     0.001     (0)  
-[13C](4)     6.508e-005
-   H[13C]O3-      5.249e-005  4.803e-005    -4.280    -4.319    -0.039     (0)  
-   [13C]O2        1.102e-005  1.104e-005    -4.958    -4.957     0.001     (0)  
-   CaH[13C]O3+    1.109e-006  1.017e-006    -5.955    -5.993    -0.037     (0)  
-   H[13C]O[18O]O-  1.047e-007  9.582e-008    -6.980    -7.019    -0.039     (0)  
-   H[13C]O2[18O]-  1.047e-007  9.582e-008    -6.980    -7.019    -0.039     (0)  
-   H[13C][18O]O2-  1.047e-007  9.582e-008    -6.980    -7.019    -0.039     (0)  
-   Ca[13C]O3      6.086e-008  6.096e-008    -7.216    -7.215     0.001     (0)  
-   [13C]O[18O]    4.582e-008  4.589e-008    -7.339    -7.338     0.001     (0)  
-   [13C]O3-2      3.122e-008  2.187e-008    -7.506    -7.660    -0.155     (0)  
-   CaH[13C]O2[18O]+  2.212e-009  2.029e-009    -8.655    -8.693    -0.037     (0)  
-   CaH[13C]O[18O]O+  2.212e-009  2.029e-009    -8.655    -8.693    -0.037     (0)  
-   CaH[13C][18O]O2+  2.212e-009  2.029e-009    -8.655    -8.693    -0.037     (0)  
-   Ca[13C]O2[18O]  3.643e-010  3.649e-010    -9.439    -9.438     0.001     (0)  
-   H[13C][18O]O[18O]-  2.090e-010  1.912e-010    -9.680    -9.719    -0.039     (0)  
-   H[13C][18O]2O-  2.090e-010  1.912e-010    -9.680    -9.719    -0.039     (0)  
-   H[13C]O[18O]2-  2.090e-010  1.912e-010    -9.680    -9.719    -0.039     (0)  
-   [13C]O2[18O]-2  1.869e-010  1.309e-010    -9.728    -9.883    -0.155     (0)  
-[14C](-4)    4.329e-032
-   [14C]H4        4.329e-032  4.336e-032   -31.364   -31.363     0.001     (0)  
-[14C](4)     6.027e-016
-   H[14C]O3-      4.868e-016  4.454e-016   -15.313   -15.351    -0.039     (0)  
-   [14C]O2        1.013e-016  1.015e-016   -15.994   -15.994     0.001     (0)  
-   CaH[14C]O3+    1.028e-017  9.431e-018   -16.988   -17.025    -0.037     (0)  
-   H[14C][18O]O2-  9.714e-019  8.887e-019   -18.013   -18.051    -0.039     (0)  
-   H[14C]O[18O]O-  9.714e-019  8.887e-019   -18.013   -18.051    -0.039     (0)  
-   H[14C]O2[18O]-  9.714e-019  8.887e-019   -18.013   -18.051    -0.039     (0)  
-   Ca[14C]O3      5.636e-019  5.645e-019   -18.249   -18.248     0.001     (0)  
-   [14C]O[18O]    4.212e-019  4.219e-019   -18.375   -18.375     0.001     (0)  
-   [14C]O3-2      2.891e-019  2.025e-019   -18.539   -18.693    -0.155     (0)  
-   CaH[14C]O2[18O]+  2.051e-020  1.882e-020   -19.688   -19.725    -0.037     (0)  
-   CaH[14C][18O]O2+  2.051e-020  1.882e-020   -19.688   -19.725    -0.037     (0)  
-   CaH[14C]O[18O]O+  2.051e-020  1.882e-020   -19.688   -19.725    -0.037     (0)  
-   Ca[14C]O2[18O]  3.373e-021  3.379e-021   -20.472   -20.471     0.001     (0)  
-   H[14C][18O]2O-  1.938e-021  1.773e-021   -20.713   -20.751    -0.039     (0)  
-   H[14C][18O]O[18O]-  1.938e-021  1.773e-021   -20.713   -20.751    -0.039     (0)  
-   H[14C]O[18O]2-  1.938e-021  1.773e-021   -20.713   -20.751    -0.039     (0)  
-   [14C]O2[18O]-2  1.730e-021  1.212e-021   -20.762   -20.916    -0.155     (0)  
-[18O](-2)    1.109e-001
-   H2[18O]        1.108e-001  1.991e-003    -0.955    -2.701    -1.746     (0)  
-   HCO2[18O]-     9.384e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   HC[18O]O2-     9.384e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-     9.384e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   CO[18O]        4.141e-006  4.148e-006    -5.383    -5.382     0.001     (0)  
-   CaHCO2[18O]+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-[18O](0)     0.000e+000
-   O[18O]         0.000e+000  0.000e+000   -68.601   -68.600     0.001     (0)  
-   [18O]2         0.000e+000  0.000e+000   -71.602   -71.601     0.001     (0)  
-
-------------------------------Saturation indices-------------------------------
-
-	Phase               SI   log IAP   log K(298 K,   1 atm)
-
-	[13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
-	[13C]H4(g)      -17.47    -20.33   -2.86  [13C]H4
-	[13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
-	[13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
-	[14C][18O]2(g)  -19.89    -21.39   -1.50  [14C][18O]2
-	[14C]H4(g)      -28.50    -31.36   -2.86  [14C]H4
-	[14C]O2(g)      -14.52    -15.99   -1.47  [14C]O2
-	[14C]O[18O](g)  -16.91    -18.69   -1.79  [14C]O[18O]
-	[18O]2(g)       -69.31    -71.60   -2.29  [18O]2
-	C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
-	Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
-	Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
-	Ca[13C]O3(s)     -1.96      6.24    8.20  Ca[13C]O3
-	Ca[13C]O[18O]2(s)  -6.86      0.84    7.69  Ca[13C]O[18O]2
-	Ca[14C][18O]3(s) -21.05    -12.90    8.15  Ca[14C][18O]3
-	Ca[14C]O2[18O](s) -15.20     -7.50    7.70  Ca[14C]O2[18O]
-	Ca[14C]O3(s)    -12.99     -4.80    8.19  Ca[14C]O3
-	Ca[14C]O[18O]2(s) -17.89    -10.20    7.69  Ca[14C]O[18O]2
-	CaC[18O]3(s)     -8.07      0.09    8.16  CaC[18O]3
-	CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
-	CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
-	Calcite          -0.01     -8.49   -8.48  CaCO3
-	CH4(g)          -15.51    -18.37   -2.86  CH4
-	CO2(g)           -1.53     -3.00   -1.47  CO2
-	CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-	H2(g)            -9.94    -13.09   -3.15  H2
-	H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
-	H2O(g)           -1.51     -0.00    1.51  H2O
-	O2(g)           -63.31    -66.20   -2.89  O2
-	O[18O](g)       -66.01    -68.90   -2.89  O[18O]
-
-
-Reaction step 73.
-
-Using solution 1.	
-Using solid solution assemblage 1.	With [14C]
-Using reaction 1.	
-
-Reaction 1.	
-
-	 5.000e-004 moles of the following reaction have been added:
-
-	                 Relative
-	Reactant            moles
-
-	CaCO2[18O](s)        0.00608
-	CaCO[18O]2(s)        0.00001
-	CaC[18O]3(s)         0.00000
-	Ca[13C]O2[18O](s)      0.00007
-	Ca[13C]O3(s)         0.01101
-	Ca[13C]O[18O]2(s)      0.00000
-	Ca[13C][18O]3(s)      0.00000
-	Calcite              0.98283
-
-	                 Relative
-	Element             moles
-	C                    0.98893
-	Ca                   1.00000
-	O                    2.99384
-	[13C]                0.01108
-	[18O]                0.00618
-
-----------------------------------User print-----------------------------------
-
-Calcite added:            73  3.6500e-002  5.0000e-004 
-
---------------------------------Solid solutions--------------------------------
-
-
-Solid solution                Component        Moles  Delta moles   Mole fract
-
-Calcite                                    3.41e-002
-                                Calcite    3.35e-002    4.91e-004    9.83e-001
-                          CaCO2[18O](s)    2.06e-004    3.03e-006    6.05e-003
-                          CaCO[18O]2(s)    4.23e-007    6.21e-009    1.24e-005
-                           CaC[18O]3(s)    2.89e-010    4.25e-012    8.50e-009
-                           Ca[13C]O3(s)    3.74e-004    5.50e-006    1.10e-002
-                      Ca[13C]O2[18O](s)    2.31e-006    3.39e-008    6.77e-005
-                      Ca[13C]O[18O]2(s)    4.73e-009    6.96e-011    1.39e-007
-                       Ca[13C][18O]3(s)    3.24e-012    4.76e-014    9.51e-011
-                           Ca[14C]O3(s)    3.43e-015    7.48e-018    1.01e-013
-                      Ca[14C]O2[18O](s)    2.12e-017    4.61e-020    6.21e-016
-                      Ca[14C]O[18O]2(s)    4.34e-020    9.46e-023    1.27e-018
-                       Ca[14C][18O]3(s)    2.97e-023    6.47e-026    8.72e-022
-
---------------------------------Isotope Ratios---------------------------------
-
-            Isotope Ratio	       Ratio	    Input Units
-
-     R(18O)              	1.99520e-003	        -4.9861  permil    
-     R(13C)              	1.11443e-002	        -3.2072  permil    
-     R(14C)              	1.01909e-013	         8.6665  pmc       
-     R(18O) H2O(l)       	1.99520e-003	        -4.9876  permil    
-     R(18O) OH-          	1.92123e-003	        -41.875  permil    
-     R(18O) H3O+         	2.04133e-003	          18.02  permil    
-     R(13C) CO2(aq)      	1.10646e-002	        -10.341  permil    
-     R(14C) CO2(aq)      	1.00454e-013	         8.5428  pmc       
-     R(18O) CO2(aq)      	2.07916e-003	         36.887  permil    
-     R(18O) HCO3-        	1.99520e-003	        -4.9876  permil    
-     R(13C) HCO3-        	1.11608e-002	        -1.7309  permil    
-     R(14C) HCO3-        	1.02210e-013	         8.6921  pmc       
-     R(18O) CO3-2        	1.99520e-003	        -4.9876  permil    
-     R(13C) CO3-2        	1.11448e-002	        -3.1635  permil    
-     R(14C) CO3-2        	1.01917e-013	         8.6672  pmc       
-     R(13C) CH4(aq)      	1.10646e-002	        -10.341  permil    
-     R(14C) CH4(aq)      	1.00454e-013	         8.5428  pmc       
-     R(18O) Calcite      	2.05264e-003	         23.659  permil    
-     R(13C) Calcite      	1.11830e-002	        0.24636  permil    
-     R(14C) Calcite      	1.02615e-013	         8.7266  pmc       
-
---------------------------------Isotope Alphas---------------------------------
-
-                                                              1000ln(Alpha)
-                                                         ----------------------
-     Isotope Ratio                   Solution alpha      Solution        25.0 C
-
-Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
-Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
-Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1   -4.774e-012             0
-Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
-Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1    -1.58e-009             0
-Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
-Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
-Alpha 13C CH4(aq)/CO2(aq)                         1   1.4433e-011             0
-Alpha 14C CH4(aq)/CO2(aq)                         1   2.2204e-012             0
-Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
-Alpha 13C Calcite/CO2(aq)                    1.0107        10.641        10.641
-Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	C                5.840e-003  5.823e-003
-	Ca               2.451e-003  2.444e-003
-	[13C]            6.508e-005  6.489e-005
-	[14C]            5.951e-016  5.934e-016
-	[18O]            1.109e-001  1.106e-001
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   6.989      Charge balance
-                                       pe  =  -1.993      Adjusted to redox equilibrium
-                        Activity of water  =   0.998
-                           Ionic strength  =  7.138e-003
-                       Mass of water (kg)  =  9.971e-001
-                 Total alkalinity (eq/kg)  =  4.902e-003
-                       Total CO2 (mol/kg)  =  5.840e-003
-                      Temperature (deg C)  =  25.00
-                  Electrical balance (eq)  = -2.224e-014
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =   9
-                                  Total H  = 1.110126e+002
-                                  Total O  = 5.540996e+001
-
-----------------------------Distribution of species----------------------------
-
-                                               Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
-
-   H3O+           1.111e-007  1.027e-007    -6.954    -6.989    -0.034     (0)  
-   OH-            1.063e-007  9.713e-008    -6.973    -7.013    -0.039     (0)  
-   H2O            5.556e+001  9.980e-001     1.745    -0.001     0.000     18.07
-C(-4)        2.687e-019
-   CH4            2.687e-019  2.691e-019   -18.571   -18.570     0.001     (0)  
-C(4)         5.840e-003
-   HCO3-          4.704e-003  4.303e-003    -2.328    -2.366    -0.039     (0)  
-   CO2            9.958e-004  9.974e-004    -3.002    -3.001     0.001     (0)  
-   CaHCO3+        9.932e-005  9.111e-005    -4.003    -4.040    -0.037     (0)  
-   HCO2[18O]-     9.384e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   HC[18O]O2-     9.384e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-     9.384e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   CaCO3          5.461e-006  5.470e-006    -5.263    -5.262     0.001     (0)  
-   CO[18O]        4.141e-006  4.148e-006    -5.383    -5.382     0.001     (0)  
-   CO3-2          2.801e-006  1.962e-006    -5.553    -5.707    -0.155     (0)  
-   CaHCO2[18O]+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaCO2[18O]     3.268e-008  3.274e-008    -7.486    -7.485     0.001     (0)  
-   HC[18O]O[18O]-  1.872e-008  1.713e-008    -7.728    -7.766    -0.039     (0)  
-   HCO[18O]2-     1.872e-008  1.713e-008    -7.728    -7.766    -0.039     (0)  
-   HC[18O]2O-     1.872e-008  1.713e-008    -7.728    -7.766    -0.039     (0)  
-   CO2[18O]-2     1.677e-008  1.175e-008    -7.776    -7.930    -0.155     (0)  
-Ca           2.451e-003
-   Ca+2           2.345e-003  1.659e-003    -2.630    -2.780    -0.150     (0)  
-   CaHCO3+        9.932e-005  9.111e-005    -4.003    -4.040    -0.037     (0)  
-   CaCO3          5.461e-006  5.470e-006    -5.263    -5.262     0.001     (0)  
-   CaH[13C]O3+    1.109e-006  1.017e-006    -5.955    -5.993    -0.037     (0)  
-   CaHCO2[18O]+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   Ca[13C]O3      6.086e-008  6.096e-008    -7.216    -7.215     0.001     (0)  
-   CaCO2[18O]     3.268e-008  3.274e-008    -7.486    -7.485     0.001     (0)  
-H(0)         1.446e-013
-   H2             7.228e-014  7.240e-014   -13.141   -13.140     0.001     (0)  
-O(0)         0.000e+000
-   O2             0.000e+000  0.000e+000   -66.102   -66.101     0.001     (0)  
-   O[18O]         0.000e+000  0.000e+000   -68.501   -68.500     0.001     (0)  
-[13C](-4)    2.973e-021
-   [13C]H4        2.973e-021  2.978e-021   -20.527   -20.526     0.001     (0)  
-[13C](4)     6.508e-005
-   H[13C]O3-      5.250e-005  4.803e-005    -4.280    -4.319    -0.039     (0)  
-   [13C]O2        1.102e-005  1.104e-005    -4.958    -4.957     0.001     (0)  
-   CaH[13C]O3+    1.109e-006  1.017e-006    -5.955    -5.993    -0.037     (0)  
-   H[13C]O2[18O]-  1.047e-007  9.582e-008    -6.980    -7.019    -0.039     (0)  
-   H[13C][18O]O2-  1.047e-007  9.582e-008    -6.980    -7.019    -0.039     (0)  
-   H[13C]O[18O]O-  1.047e-007  9.582e-008    -6.980    -7.019    -0.039     (0)  
-   Ca[13C]O3      6.086e-008  6.096e-008    -7.216    -7.215     0.001     (0)  
-   [13C]O[18O]    4.582e-008  4.589e-008    -7.339    -7.338     0.001     (0)  
-   [13C]O3-2      3.122e-008  2.187e-008    -7.506    -7.660    -0.155     (0)  
-   CaH[13C]O[18O]O+  2.212e-009  2.029e-009    -8.655    -8.693    -0.037     (0)  
-   CaH[13C][18O]O2+  2.212e-009  2.029e-009    -8.655    -8.693    -0.037     (0)  
-   CaH[13C]O2[18O]+  2.212e-009  2.029e-009    -8.655    -8.693    -0.037     (0)  
-   Ca[13C]O2[18O]  3.643e-010  3.649e-010    -9.439    -9.438     0.001     (0)  
-   H[13C][18O]O[18O]-  2.090e-010  1.912e-010    -9.680    -9.719    -0.039     (0)  
-   H[13C][18O]2O-  2.090e-010  1.912e-010    -9.680    -9.719    -0.039     (0)  
-   H[13C]O[18O]2-  2.090e-010  1.912e-010    -9.680    -9.719    -0.039     (0)  
-   [13C]O2[18O]-2  1.869e-010  1.309e-010    -9.728    -9.883    -0.155     (0)  
-[14C](-4)    2.699e-032
-   [14C]H4        2.699e-032  2.704e-032   -31.569   -31.568     0.001     (0)  
-[14C](4)     5.951e-016
-   H[14C]O3-      4.807e-016  4.398e-016   -15.318   -15.357    -0.039     (0)  
-   [14C]O2        1.000e-016  1.002e-016   -16.000   -15.999     0.001     (0)  
-   CaH[14C]O3+    1.015e-017  9.313e-018   -16.993   -17.031    -0.037     (0)  
-   H[14C][18O]O2-  9.592e-019  8.775e-019   -18.018   -18.057    -0.039     (0)  
-   H[14C]O[18O]O-  9.592e-019  8.775e-019   -18.018   -18.057    -0.039     (0)  
-   H[14C]O2[18O]-  9.592e-019  8.775e-019   -18.018   -18.057    -0.039     (0)  
-   Ca[14C]O3      5.565e-019  5.574e-019   -18.255   -18.254     0.001     (0)  
-   [14C]O[18O]    4.160e-019  4.167e-019   -18.381   -18.380     0.001     (0)  
-   [14C]O3-2      2.855e-019  2.000e-019   -18.544   -18.699    -0.155     (0)  
-   CaH[14C]O2[18O]+  2.025e-020  1.858e-020   -19.693   -19.731    -0.037     (0)  
-   CaH[14C][18O]O2+  2.025e-020  1.858e-020   -19.693   -19.731    -0.037     (0)  
-   CaH[14C]O[18O]O+  2.025e-020  1.858e-020   -19.693   -19.731    -0.037     (0)  
-   Ca[14C]O2[18O]  3.331e-021  3.337e-021   -20.477   -20.477     0.001     (0)  
-   H[14C][18O]O[18O]-  1.914e-021  1.751e-021   -20.718   -20.757    -0.039     (0)  
-   H[14C]O[18O]2-  1.914e-021  1.751e-021   -20.718   -20.757    -0.039     (0)  
-   H[14C][18O]2O-  1.914e-021  1.751e-021   -20.718   -20.757    -0.039     (0)  
-   [14C]O2[18O]-2  1.709e-021  1.197e-021   -20.767   -20.922    -0.155     (0)  
-[18O](-2)    1.109e-001
-   H2[18O]        1.108e-001  1.991e-003    -0.955    -2.701    -1.746     (0)  
-   HCO2[18O]-     9.384e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   HC[18O]O2-     9.384e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-     9.384e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   CO[18O]        4.141e-006  4.148e-006    -5.383    -5.382     0.001     (0)  
-   CaHCO2[18O]+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-[18O](0)     0.000e+000
-   O[18O]         0.000e+000  0.000e+000   -68.501   -68.500     0.001     (0)  
-   [18O]2         0.000e+000  0.000e+000   -71.502   -71.501     0.001     (0)  
-
-------------------------------Saturation indices-------------------------------
-
-	Phase               SI   log IAP   log K(298 K,   1 atm)
-
-	[13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
-	[13C]H4(g)      -17.67    -20.53   -2.86  [13C]H4
-	[13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
-	[13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
-	[14C][18O]2(g)  -19.90    -21.40   -1.50  [14C][18O]2
-	[14C]H4(g)      -28.71    -31.57   -2.86  [14C]H4
-	[14C]O2(g)      -14.53    -16.00   -1.47  [14C]O2
-	[14C]O[18O](g)  -16.91    -18.70   -1.79  [14C]O[18O]
-	[18O]2(g)       -69.21    -71.50   -2.29  [18O]2
-	C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
-	Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
-	Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
-	Ca[13C]O3(s)     -1.96      6.24    8.20  Ca[13C]O3
-	Ca[13C]O[18O]2(s)  -6.86      0.84    7.69  Ca[13C]O[18O]2
-	Ca[14C][18O]3(s) -21.06    -12.90    8.15  Ca[14C][18O]3
-	Ca[14C]O2[18O](s) -15.21     -7.50    7.70  Ca[14C]O2[18O]
-	Ca[14C]O3(s)    -13.00     -4.80    8.19  Ca[14C]O3
-	Ca[14C]O[18O]2(s) -17.89    -10.20    7.69  Ca[14C]O[18O]2
-	CaC[18O]3(s)     -8.07      0.09    8.16  CaC[18O]3
-	CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
-	CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
-	Calcite          -0.01     -8.49   -8.48  CaCO3
-	CH4(g)          -15.71    -18.57   -2.86  CH4
-	CO2(g)           -1.53     -3.00   -1.47  CO2
-	CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-	H2(g)            -9.99    -13.14   -3.15  H2
-	H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
-	H2O(g)           -1.51     -0.00    1.51  H2O
-	O2(g)           -63.21    -66.10   -2.89  O2
-	O[18O](g)       -65.91    -68.80   -2.89  O[18O]
-
-
-Reaction step 74.
-
-Using solution 1.	
-Using solid solution assemblage 1.	With [14C]
-Using reaction 1.	
-
-Reaction 1.	
-
-	 5.000e-004 moles of the following reaction have been added:
-
-	                 Relative
-	Reactant            moles
-
-	CaCO2[18O](s)        0.00608
-	CaCO[18O]2(s)        0.00001
-	CaC[18O]3(s)         0.00000
-	Ca[13C]O2[18O](s)      0.00007
-	Ca[13C]O3(s)         0.01101
-	Ca[13C]O[18O]2(s)      0.00000
-	Ca[13C][18O]3(s)      0.00000
-	Calcite              0.98283
-
-	                 Relative
-	Element             moles
-	C                    0.98893
-	Ca                   1.00000
-	O                    2.99384
-	[13C]                0.01108
-	[18O]                0.00618
-
-----------------------------------User print-----------------------------------
-
-Calcite added:            74  3.7000e-002  5.0000e-004 
-
---------------------------------Solid solutions--------------------------------
-
-
-Solid solution                Component        Moles  Delta moles   Mole fract
-
-Calcite                                    3.46e-002
-                                Calcite    3.40e-002    4.91e-004    9.83e-001
-                          CaCO2[18O](s)    2.09e-004    3.03e-006    6.05e-003
-                          CaCO[18O]2(s)    4.29e-007    6.21e-009    1.24e-005
-                           CaC[18O]3(s)    2.94e-010    4.25e-012    8.50e-009
-                           Ca[13C]O3(s)    3.80e-004    5.50e-006    1.10e-002
-                      Ca[13C]O2[18O](s)    2.34e-006    3.39e-008    6.77e-005
-                      Ca[13C]O[18O]2(s)    4.80e-009    6.96e-011    1.39e-007
-                       Ca[13C][18O]3(s)    3.28e-012    4.76e-014    9.51e-011
-                           Ca[14C]O3(s)    3.44e-015    7.30e-018    9.96e-014
-                      Ca[14C]O2[18O](s)    2.12e-017    4.49e-020    6.13e-016
-                      Ca[14C]O[18O]2(s)    4.35e-020    9.23e-023    1.26e-018
-                       Ca[14C][18O]3(s)    2.98e-023    6.31e-026    8.61e-022
-
---------------------------------Isotope Ratios---------------------------------
-
-            Isotope Ratio	       Ratio	    Input Units
-
-     R(18O)              	1.99520e-003	         -4.986  permil    
-     R(13C)              	1.11446e-002	        -3.1847  permil    
-     R(14C)              	1.00648e-013	         8.5593  pmc       
-     R(18O) H2O(l)       	1.99520e-003	        -4.9875  permil    
-     R(18O) OH-          	1.92123e-003	        -41.875  permil    
-     R(18O) H3O+         	2.04133e-003	          18.02  permil    
-     R(13C) CO2(aq)      	1.10648e-002	        -10.318  permil    
-     R(14C) CO2(aq)      	9.92111e-014	         8.4371  pmc       
-     R(18O) CO2(aq)      	2.07917e-003	         36.887  permil    
-     R(18O) HCO3-        	1.99520e-003	        -4.9875  permil    
-     R(13C) HCO3-        	1.11611e-002	        -1.7083  permil    
-     R(14C) HCO3-        	1.00945e-013	         8.5846  pmc       
-     R(18O) CO3-2        	1.99520e-003	        -4.9875  permil    
-     R(13C) CO3-2        	1.11451e-002	         -3.141  permil    
-     R(14C) CO3-2        	1.00655e-013	         8.5599  pmc       
-     R(13C) CH4(aq)      	1.10648e-002	        -10.318  permil    
-     R(14C) CH4(aq)      	9.92111e-014	         8.4371  pmc       
-     R(18O) Calcite      	2.05264e-003	         23.659  permil    
-     R(13C) Calcite      	1.11832e-002	        0.26894  permil    
-     R(14C) Calcite      	1.01345e-013	         8.6186  pmc       
-
---------------------------------Isotope Alphas---------------------------------
-
-                                                              1000ln(Alpha)
-                                                         ----------------------
-     Isotope Ratio                   Solution alpha      Solution        25.0 C
-
-Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
-Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
-Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1  -6.3283e-012             0
-Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
-Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1  -1.4961e-009             0
-Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
-Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
-Alpha 13C CH4(aq)/CO2(aq)                         1  -4.1078e-012             0
-Alpha 14C CH4(aq)/CO2(aq)                         1  -1.6542e-011             0
-Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
-Alpha 13C Calcite/CO2(aq)                    1.0107        10.641        10.641
-Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	C                5.840e-003  5.823e-003
-	Ca               2.451e-003  2.444e-003
-	[13C]            6.508e-005  6.489e-005
-	[14C]            5.878e-016  5.861e-016
-	[18O]            1.109e-001  1.106e-001
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   6.989      Charge balance
-                                       pe  =  -1.942      Adjusted to redox equilibrium
-                        Activity of water  =   0.998
-                           Ionic strength  =  7.138e-003
-                       Mass of water (kg)  =  9.971e-001
-                 Total alkalinity (eq/kg)  =  4.902e-003
-                       Total CO2 (mol/kg)  =  5.840e-003
-                      Temperature (deg C)  =  25.00
-                  Electrical balance (eq)  = -2.224e-014
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =   9
-                                  Total H  = 1.110126e+002
-                                  Total O  = 5.540996e+001
-
-----------------------------Distribution of species----------------------------
-
-                                               Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
-
-   H3O+           1.111e-007  1.027e-007    -6.954    -6.989    -0.034     (0)  
-   OH-            1.063e-007  9.713e-008    -6.973    -7.013    -0.039     (0)  
-   H2O            5.556e+001  9.980e-001     1.745    -0.001     0.000     18.07
-C(-4)        1.067e-019
-   CH4            1.067e-019  1.069e-019   -18.972   -18.971     0.001     (0)  
-C(4)         5.840e-003
-   HCO3-          4.704e-003  4.303e-003    -2.328    -2.366    -0.039     (0)  
-   CO2            9.958e-004  9.974e-004    -3.002    -3.001     0.001     (0)  
-   CaHCO3+        9.932e-005  9.111e-005    -4.003    -4.040    -0.037     (0)  
-   HC[18O]O2-     9.384e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-     9.384e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   HCO2[18O]-     9.384e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   CaCO3          5.461e-006  5.470e-006    -5.263    -5.262     0.001     (0)  
-   CO[18O]        4.141e-006  4.148e-006    -5.383    -5.382     0.001     (0)  
-   CO3-2          2.801e-006  1.962e-006    -5.553    -5.707    -0.155     (0)  
-   CaHCO2[18O]+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaCO2[18O]     3.268e-008  3.274e-008    -7.486    -7.485     0.001     (0)  
-   HC[18O]O[18O]-  1.872e-008  1.713e-008    -7.728    -7.766    -0.039     (0)  
-   HCO[18O]2-     1.872e-008  1.713e-008    -7.728    -7.766    -0.039     (0)  
-   HC[18O]2O-     1.872e-008  1.713e-008    -7.728    -7.766    -0.039     (0)  
-   CO2[18O]-2     1.677e-008  1.175e-008    -7.776    -7.930    -0.155     (0)  
-Ca           2.451e-003
-   Ca+2           2.345e-003  1.659e-003    -2.630    -2.780    -0.150     (0)  
-   CaHCO3+        9.932e-005  9.111e-005    -4.003    -4.040    -0.037     (0)  
-   CaCO3          5.461e-006  5.470e-006    -5.263    -5.262     0.001     (0)  
-   CaH[13C]O3+    1.109e-006  1.017e-006    -5.955    -5.993    -0.037     (0)  
-   CaHCO2[18O]+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   Ca[13C]O3      6.086e-008  6.096e-008    -7.216    -7.215     0.001     (0)  
-   CaCO2[18O]     3.268e-008  3.274e-008    -7.486    -7.485     0.001     (0)  
-H(0)         1.148e-013
-   H2             5.738e-014  5.748e-014   -13.241   -13.241     0.001     (0)  
-O(0)         0.000e+000
-   O2             0.000e+000  0.000e+000   -65.901   -65.901     0.001     (0)  
-   O[18O]         0.000e+000  0.000e+000   -68.300   -68.300     0.001     (0)  
-[13C](-4)    1.181e-021
-   [13C]H4        1.181e-021  1.183e-021   -20.928   -20.927     0.001     (0)  
-[13C](4)     6.508e-005
-   H[13C]O3-      5.250e-005  4.803e-005    -4.280    -4.319    -0.039     (0)  
-   [13C]O2        1.102e-005  1.104e-005    -4.958    -4.957     0.001     (0)  
-   CaH[13C]O3+    1.109e-006  1.017e-006    -5.955    -5.993    -0.037     (0)  
-   H[13C][18O]O2-  1.047e-007  9.582e-008    -6.980    -7.019    -0.039     (0)  
-   H[13C]O[18O]O-  1.047e-007  9.582e-008    -6.980    -7.019    -0.039     (0)  
-   H[13C]O2[18O]-  1.047e-007  9.582e-008    -6.980    -7.019    -0.039     (0)  
-   Ca[13C]O3      6.086e-008  6.096e-008    -7.216    -7.215     0.001     (0)  
-   [13C]O[18O]    4.582e-008  4.589e-008    -7.339    -7.338     0.001     (0)  
-   [13C]O3-2      3.122e-008  2.187e-008    -7.506    -7.660    -0.155     (0)  
-   CaH[13C][18O]O2+  2.212e-009  2.029e-009    -8.655    -8.693    -0.037     (0)  
-   CaH[13C]O2[18O]+  2.212e-009  2.029e-009    -8.655    -8.693    -0.037     (0)  
-   CaH[13C]O[18O]O+  2.212e-009  2.029e-009    -8.655    -8.693    -0.037     (0)  
-   Ca[13C]O2[18O]  3.643e-010  3.649e-010    -9.439    -9.438     0.001     (0)  
-   H[13C][18O]O[18O]-  2.090e-010  1.912e-010    -9.680    -9.719    -0.039     (0)  
-   H[13C][18O]2O-  2.090e-010  1.912e-010    -9.680    -9.719    -0.039     (0)  
-   H[13C]O[18O]2-  2.090e-010  1.912e-010    -9.680    -9.719    -0.039     (0)  
-   [13C]O2[18O]-2  1.869e-010  1.309e-010    -9.728    -9.883    -0.155     (0)  
-[14C](-4)    1.059e-032
-   [14C]H4        1.059e-032  1.060e-032   -31.975   -31.975     0.001     (0)  
-[14C](4)     5.878e-016
-   H[14C]O3-      4.748e-016  4.344e-016   -15.323   -15.362    -0.039     (0)  
-   [14C]O2        9.879e-017  9.896e-017   -16.005   -16.005     0.001     (0)  
-   CaH[14C]O3+    1.003e-017  9.197e-018   -16.999   -17.036    -0.037     (0)  
-   H[14C][18O]O2-  9.473e-019  8.667e-019   -18.024   -18.062    -0.039     (0)  
-   H[14C]O[18O]O-  9.473e-019  8.667e-019   -18.024   -18.062    -0.039     (0)  
-   H[14C]O2[18O]-  9.473e-019  8.667e-019   -18.024   -18.062    -0.039     (0)  
-   Ca[14C]O3      5.496e-019  5.505e-019   -18.260   -18.259     0.001     (0)  
-   [14C]O[18O]    4.108e-019  4.115e-019   -18.386   -18.386     0.001     (0)  
-   [14C]O3-2      2.820e-019  1.975e-019   -18.550   -18.704    -0.155     (0)  
-   CaH[14C]O2[18O]+  2.000e-020  1.835e-020   -19.699   -19.736    -0.037     (0)  
-   CaH[14C][18O]O2+  2.000e-020  1.835e-020   -19.699   -19.736    -0.037     (0)  
-   CaH[14C]O[18O]O+  2.000e-020  1.835e-020   -19.699   -19.736    -0.037     (0)  
-   Ca[14C]O2[18O]  3.290e-021  3.295e-021   -20.483   -20.482     0.001     (0)  
-   H[14C]O[18O]2-  1.890e-021  1.729e-021   -20.724   -20.762    -0.039     (0)  
-   H[14C][18O]2O-  1.890e-021  1.729e-021   -20.724   -20.762    -0.039     (0)  
-   H[14C][18O]O[18O]-  1.890e-021  1.729e-021   -20.724   -20.762    -0.039     (0)  
-   [14C]O2[18O]-2  1.688e-021  1.182e-021   -20.773   -20.927    -0.155     (0)  
-[18O](-2)    1.109e-001
-   H2[18O]        1.108e-001  1.991e-003    -0.955    -2.701    -1.746     (0)  
-   HCO2[18O]-     9.384e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   HC[18O]O2-     9.384e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-     9.384e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   CO[18O]        4.141e-006  4.148e-006    -5.383    -5.382     0.001     (0)  
-   CaHCO2[18O]+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-[18O](0)     0.000e+000
-   O[18O]         0.000e+000  0.000e+000   -68.300   -68.300     0.001     (0)  
-   [18O]2         0.000e+000  0.000e+000   -71.301   -71.301     0.001     (0)  
-
-------------------------------Saturation indices-------------------------------
-
-	Phase               SI   log IAP   log K(298 K,   1 atm)
-
-	[13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
-	[13C]H4(g)      -18.07    -20.93   -2.86  [13C]H4
-	[13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
-	[13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
-	[14C][18O]2(g)  -19.90    -21.40   -1.50  [14C][18O]2
-	[14C]H4(g)      -29.11    -31.97   -2.86  [14C]H4
-	[14C]O2(g)      -14.54    -16.00   -1.47  [14C]O2
-	[14C]O[18O](g)  -16.92    -18.70   -1.79  [14C]O[18O]
-	[18O]2(g)       -69.01    -71.30   -2.29  [18O]2
-	C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
-	Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
-	Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
-	Ca[13C]O3(s)     -1.96      6.24    8.20  Ca[13C]O3
-	Ca[13C]O[18O]2(s)  -6.86      0.84    7.69  Ca[13C]O[18O]2
-	Ca[14C][18O]3(s) -21.06    -12.91    8.15  Ca[14C][18O]3
-	Ca[14C]O2[18O](s) -15.21     -7.51    7.70  Ca[14C]O2[18O]
-	Ca[14C]O3(s)    -13.00     -4.81    8.19  Ca[14C]O3
-	Ca[14C]O[18O]2(s) -17.90    -10.21    7.69  Ca[14C]O[18O]2
-	CaC[18O]3(s)     -8.07      0.09    8.16  CaC[18O]3
-	CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
-	CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
-	Calcite          -0.01     -8.49   -8.48  CaCO3
-	CH4(g)          -16.11    -18.97   -2.86  CH4
-	CO2(g)           -1.53     -3.00   -1.47  CO2
-	CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-	H2(g)           -10.09    -13.24   -3.15  H2
-	H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
-	H2O(g)           -1.51     -0.00    1.51  H2O
-	O2(g)           -63.01    -65.90   -2.89  O2
-	O[18O](g)       -65.71    -68.60   -2.89  O[18O]
-
-
-Reaction step 75.
-
-Using solution 1.	
-Using solid solution assemblage 1.	With [14C]
-Using reaction 1.	
-
-Reaction 1.	
-
-	 5.000e-004 moles of the following reaction have been added:
-
-	                 Relative
-	Reactant            moles
-
-	CaCO2[18O](s)        0.00608
-	CaCO[18O]2(s)        0.00001
-	CaC[18O]3(s)         0.00000
-	Ca[13C]O2[18O](s)      0.00007
-	Ca[13C]O3(s)         0.01101
-	Ca[13C]O[18O]2(s)      0.00000
-	Ca[13C][18O]3(s)      0.00000
-	Calcite              0.98283
-
-	                 Relative
-	Element             moles
-	C                    0.98893
-	Ca                   1.00000
-	O                    2.99384
-	[13C]                0.01108
-	[18O]                0.00618
-
-----------------------------------User print-----------------------------------
-
-Calcite added:            75  3.7500e-002  5.0000e-004 
-
---------------------------------Solid solutions--------------------------------
-
-
-Solid solution                Component        Moles  Delta moles   Mole fract
-
-Calcite                                    3.51e-002
-                                Calcite    3.45e-002    4.91e-004    9.83e-001
-                          CaCO2[18O](s)    2.12e-004    3.03e-006    6.05e-003
-                          CaCO[18O]2(s)    4.36e-007    6.21e-009    1.24e-005
-                           CaC[18O]3(s)    2.98e-010    4.25e-012    8.50e-009
-                           Ca[13C]O3(s)    3.85e-004    5.50e-006    1.10e-002
-                      Ca[13C]O2[18O](s)    2.37e-006    3.39e-008    6.77e-005
-                      Ca[13C]O[18O]2(s)    4.87e-009    6.96e-011    1.39e-007
-                       Ca[13C][18O]3(s)    3.33e-012    4.76e-014    9.51e-011
-                           Ca[14C]O3(s)    3.45e-015    7.12e-018    9.84e-014
-                      Ca[14C]O2[18O](s)    2.12e-017    4.38e-020    6.06e-016
-                      Ca[14C]O[18O]2(s)    4.36e-020    9.00e-023    1.24e-018
-                       Ca[14C][18O]3(s)    2.98e-023    6.16e-026    8.51e-022
-
---------------------------------Isotope Ratios---------------------------------
-
-            Isotope Ratio	       Ratio	    Input Units
-
-     R(18O)              	1.99520e-003	        -4.9858  permil    
-     R(13C)              	1.11448e-002	        -3.1627  permil    
-     R(14C)              	9.94173e-014	         8.4547  pmc       
-     R(18O) H2O(l)       	1.99520e-003	        -4.9873  permil    
-     R(18O) OH-          	1.92123e-003	        -41.875  permil    
-     R(18O) H3O+         	2.04133e-003	         18.021  permil    
-     R(13C) CO2(aq)      	1.10651e-002	        -10.297  permil    
-     R(14C) CO2(aq)      	9.79983e-014	          8.334  pmc       
-     R(18O) CO2(aq)      	2.07917e-003	         36.887  permil    
-     R(18O) HCO3-        	1.99520e-003	        -4.9873  permil    
-     R(13C) HCO3-        	1.11613e-002	        -1.6863  permil    
-     R(14C) HCO3-        	9.97109e-014	         8.4796  pmc       
-     R(18O) CO3-2        	1.99520e-003	        -4.9873  permil    
-     R(13C) CO3-2        	1.11453e-002	         -3.119  permil    
-     R(14C) CO3-2        	9.94249e-014	         8.4553  pmc       
-     R(13C) CH4(aq)      	1.10651e-002	        -10.297  permil    
-     R(14C) CH4(aq)      	9.79983e-014	          8.334  pmc       
-     R(18O) Calcite      	2.05264e-003	         23.659  permil    
-     R(13C) Calcite      	1.11835e-002	        0.29097  permil    
-     R(14C) Calcite      	1.00106e-013	         8.5133  pmc       
-
---------------------------------Isotope Alphas---------------------------------
-
-                                                              1000ln(Alpha)
-                                                         ----------------------
-     Isotope Ratio                   Solution alpha      Solution        25.0 C
-
-Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
-Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
-Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1  -1.5543e-012             0
-Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
-Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1  -1.6457e-009             0
-Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
-Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
-Alpha 13C CH4(aq)/CO2(aq)                         1  -7.2164e-012             0
-Alpha 14C CH4(aq)/CO2(aq)                         1  -9.3259e-012             0
-Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
-Alpha 13C Calcite/CO2(aq)                    1.0107        10.641        10.641
-Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	C                5.840e-003  5.823e-003
-	Ca               2.451e-003  2.444e-003
-	[13C]            6.508e-005  6.489e-005
-	[14C]            5.806e-016  5.789e-016
-	[18O]            1.109e-001  1.106e-001
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   6.989      Charge balance
-                                       pe  =  -2.018      Adjusted to redox equilibrium
-                        Activity of water  =   0.998
-                           Ionic strength  =  7.138e-003
-                       Mass of water (kg)  =  9.971e-001
-                 Total alkalinity (eq/kg)  =  4.902e-003
-                       Total CO2 (mol/kg)  =  5.840e-003
-                      Temperature (deg C)  =  25.00
-                  Electrical balance (eq)  = -2.222e-014
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  11
-                                  Total H  = 1.110126e+002
-                                  Total O  = 5.540996e+001
-
-----------------------------Distribution of species----------------------------
-
-                                               Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
-
-   H3O+           1.111e-007  1.027e-007    -6.954    -6.989    -0.034     (0)  
-   OH-            1.063e-007  9.713e-008    -6.973    -7.013    -0.039     (0)  
-   H2O            5.556e+001  9.980e-001     1.745    -0.001     0.000     18.07
-C(-4)        4.300e-019
-   CH4            4.300e-019  4.307e-019   -18.366   -18.366     0.001     (0)  
-C(4)         5.840e-003
-   HCO3-          4.704e-003  4.303e-003    -2.328    -2.366    -0.039     (0)  
-   CO2            9.958e-004  9.974e-004    -3.002    -3.001     0.001     (0)  
-   CaHCO3+        9.932e-005  9.111e-005    -4.003    -4.040    -0.037     (0)  
-   HCO[18O]O-     9.384e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   HCO2[18O]-     9.384e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   HC[18O]O2-     9.384e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   CaCO3          5.461e-006  5.470e-006    -5.263    -5.262     0.001     (0)  
-   CO[18O]        4.141e-006  4.148e-006    -5.383    -5.382     0.001     (0)  
-   CO3-2          2.801e-006  1.962e-006    -5.553    -5.707    -0.155     (0)  
-   CaHCO2[18O]+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaCO2[18O]     3.268e-008  3.274e-008    -7.486    -7.485     0.001     (0)  
-   HC[18O]O[18O]-  1.872e-008  1.713e-008    -7.728    -7.766    -0.039     (0)  
-   HCO[18O]2-     1.872e-008  1.713e-008    -7.728    -7.766    -0.039     (0)  
-   HC[18O]2O-     1.872e-008  1.713e-008    -7.728    -7.766    -0.039     (0)  
-   CO2[18O]-2     1.677e-008  1.175e-008    -7.776    -7.930    -0.155     (0)  
-Ca           2.451e-003
-   Ca+2           2.345e-003  1.659e-003    -2.630    -2.780    -0.150     (0)  
-   CaHCO3+        9.932e-005  9.111e-005    -4.003    -4.040    -0.037     (0)  
-   CaCO3          5.461e-006  5.470e-006    -5.263    -5.262     0.001     (0)  
-   CaH[13C]O3+    1.109e-006  1.017e-006    -5.955    -5.993    -0.037     (0)  
-   CaHCO2[18O]+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   Ca[13C]O3      6.086e-008  6.096e-008    -7.216    -7.215     0.001     (0)  
-   CaCO2[18O]     3.268e-008  3.274e-008    -7.486    -7.485     0.001     (0)  
-H(0)         1.626e-013
-   H2             8.130e-014  8.144e-014   -13.090   -13.089     0.001     (0)  
-O(0)         0.000e+000
-   O2             0.000e+000  0.000e+000   -66.204   -66.203     0.001     (0)  
-   O[18O]         0.000e+000  0.000e+000   -68.603   -68.602     0.001     (0)  
-[13C](-4)    4.758e-021
-   [13C]H4        4.758e-021  4.766e-021   -20.323   -20.322     0.001     (0)  
-[13C](4)     6.508e-005
-   H[13C]O3-      5.250e-005  4.803e-005    -4.280    -4.319    -0.039     (0)  
-   [13C]O2        1.102e-005  1.104e-005    -4.958    -4.957     0.001     (0)  
-   CaH[13C]O3+    1.109e-006  1.017e-006    -5.955    -5.993    -0.037     (0)  
-   H[13C]O[18O]O-  1.047e-007  9.583e-008    -6.980    -7.019    -0.039     (0)  
-   H[13C]O2[18O]-  1.047e-007  9.583e-008    -6.980    -7.019    -0.039     (0)  
-   H[13C][18O]O2-  1.047e-007  9.583e-008    -6.980    -7.019    -0.039     (0)  
-   Ca[13C]O3      6.086e-008  6.096e-008    -7.216    -7.215     0.001     (0)  
-   [13C]O[18O]    4.582e-008  4.589e-008    -7.339    -7.338     0.001     (0)  
-   [13C]O3-2      3.122e-008  2.187e-008    -7.506    -7.660    -0.155     (0)  
-   CaH[13C]O2[18O]+  2.212e-009  2.029e-009    -8.655    -8.693    -0.037     (0)  
-   CaH[13C]O[18O]O+  2.212e-009  2.029e-009    -8.655    -8.693    -0.037     (0)  
-   CaH[13C][18O]O2+  2.212e-009  2.029e-009    -8.655    -8.693    -0.037     (0)  
-   Ca[13C]O2[18O]  3.643e-010  3.649e-010    -9.439    -9.438     0.001     (0)  
-   H[13C][18O]O[18O]-  2.090e-010  1.912e-010    -9.680    -9.719    -0.039     (0)  
-   H[13C][18O]2O-  2.090e-010  1.912e-010    -9.680    -9.719    -0.039     (0)  
-   H[13C]O[18O]2-  2.090e-010  1.912e-010    -9.680    -9.719    -0.039     (0)  
-   [13C]O2[18O]-2  1.869e-010  1.309e-010    -9.728    -9.883    -0.155     (0)  
-[14C](-4)    4.214e-032
-   [14C]H4        4.214e-032  4.221e-032   -31.375   -31.375     0.001     (0)  
-[14C](4)     5.806e-016
-   H[14C]O3-      4.690e-016  4.291e-016   -15.329   -15.367    -0.039     (0)  
-   [14C]O2        9.759e-017  9.775e-017   -16.011   -16.010     0.001     (0)  
-   CaH[14C]O3+    9.904e-018  9.085e-018   -17.004   -17.042    -0.037     (0)  
-   H[14C][18O]O2-  9.357e-019  8.561e-019   -18.029   -18.067    -0.039     (0)  
-   H[14C]O[18O]O-  9.357e-019  8.561e-019   -18.029   -18.067    -0.039     (0)  
-   H[14C]O2[18O]-  9.357e-019  8.561e-019   -18.029   -18.067    -0.039     (0)  
-   Ca[14C]O3      5.429e-019  5.438e-019   -18.265   -18.265     0.001     (0)  
-   [14C]O[18O]    4.058e-019  4.065e-019   -18.392   -18.391     0.001     (0)  
-   [14C]O3-2      2.785e-019  1.951e-019   -18.555   -18.710    -0.155     (0)  
-   CaH[14C]O2[18O]+  1.976e-020  1.813e-020   -19.704   -19.742    -0.037     (0)  
-   CaH[14C][18O]O2+  1.976e-020  1.813e-020   -19.704   -19.742    -0.037     (0)  
-   CaH[14C]O[18O]O+  1.976e-020  1.813e-020   -19.704   -19.742    -0.037     (0)  
-   Ca[14C]O2[18O]  3.250e-021  3.255e-021   -20.488   -20.487     0.001     (0)  
-   H[14C][18O]2O-  1.867e-021  1.708e-021   -20.729   -20.768    -0.039     (0)  
-   H[14C][18O]O[18O]-  1.867e-021  1.708e-021   -20.729   -20.768    -0.039     (0)  
-   H[14C]O[18O]2-  1.867e-021  1.708e-021   -20.729   -20.768    -0.039     (0)  
-   [14C]O2[18O]-2  1.667e-021  1.168e-021   -20.778   -20.933    -0.155     (0)  
-[18O](-2)    1.109e-001
-   H2[18O]        1.108e-001  1.991e-003    -0.955    -2.701    -1.746     (0)  
-   HCO2[18O]-     9.384e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   HC[18O]O2-     9.384e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-     9.384e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   CO[18O]        4.141e-006  4.148e-006    -5.383    -5.382     0.001     (0)  
-   CaHCO2[18O]+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-[18O](0)     0.000e+000
-   O[18O]         0.000e+000  0.000e+000   -68.603   -68.602     0.001     (0)  
-   [18O]2         0.000e+000  0.000e+000   -71.604   -71.603     0.001     (0)  
-
-------------------------------Saturation indices-------------------------------
-
-	Phase               SI   log IAP   log K(298 K,   1 atm)
-
-	[13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
-	[13C]H4(g)      -17.46    -20.32   -2.86  [13C]H4
-	[13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
-	[13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
-	[14C][18O]2(g)  -19.91    -21.41   -1.50  [14C][18O]2
-	[14C]H4(g)      -28.51    -31.37   -2.86  [14C]H4
-	[14C]O2(g)      -14.54    -16.01   -1.47  [14C]O2
-	[14C]O[18O](g)  -16.92    -18.71   -1.79  [14C]O[18O]
-	[18O]2(g)       -69.31    -71.60   -2.29  [18O]2
-	C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
-	Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
-	Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
-	Ca[13C]O3(s)     -1.96      6.24    8.20  Ca[13C]O3
-	Ca[13C]O[18O]2(s)  -6.86      0.84    7.69  Ca[13C]O[18O]2
-	Ca[14C][18O]3(s) -21.07    -12.92    8.15  Ca[14C][18O]3
-	Ca[14C]O2[18O](s) -15.22     -7.52    7.70  Ca[14C]O2[18O]
-	Ca[14C]O3(s)    -13.01     -4.82    8.19  Ca[14C]O3
-	Ca[14C]O[18O]2(s) -17.91    -10.22    7.69  Ca[14C]O[18O]2
-	CaC[18O]3(s)     -8.07      0.09    8.16  CaC[18O]3
-	CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
-	CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
-	Calcite          -0.01     -8.49   -8.48  CaCO3
-	CH4(g)          -15.51    -18.37   -2.86  CH4
-	CO2(g)           -1.53     -3.00   -1.47  CO2
-	CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-	H2(g)            -9.94    -13.09   -3.15  H2
-	H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
-	H2O(g)           -1.51     -0.00    1.51  H2O
-	O2(g)           -63.31    -66.20   -2.89  O2
-	O[18O](g)       -66.01    -68.90   -2.89  O[18O]
-
-
-Reaction step 76.
-
-Using solution 1.	
-Using solid solution assemblage 1.	With [14C]
-Using reaction 1.	
-
-Reaction 1.	
-
-	 5.000e-004 moles of the following reaction have been added:
-
-	                 Relative
-	Reactant            moles
-
-	CaCO2[18O](s)        0.00608
-	CaCO[18O]2(s)        0.00001
-	CaC[18O]3(s)         0.00000
-	Ca[13C]O2[18O](s)      0.00007
-	Ca[13C]O3(s)         0.01101
-	Ca[13C]O[18O]2(s)      0.00000
-	Ca[13C][18O]3(s)      0.00000
-	Calcite              0.98283
-
-	                 Relative
-	Element             moles
-	C                    0.98893
-	Ca                   1.00000
-	O                    2.99384
-	[13C]                0.01108
-	[18O]                0.00618
-
-----------------------------------User print-----------------------------------
-
-Calcite added:            76  3.8000e-002  5.0000e-004 
-
---------------------------------Solid solutions--------------------------------
-
-
-Solid solution                Component        Moles  Delta moles   Mole fract
-
-Calcite                                    3.56e-002
-                                Calcite    3.49e-002    4.91e-004    9.83e-001
-                          CaCO2[18O](s)    2.15e-004    3.03e-006    6.05e-003
-                          CaCO[18O]2(s)    4.42e-007    6.21e-009    1.24e-005
-                           CaC[18O]3(s)    3.02e-010    4.25e-012    8.50e-009
-                           Ca[13C]O3(s)    3.91e-004    5.50e-006    1.10e-002
-                      Ca[13C]O2[18O](s)    2.41e-006    3.39e-008    6.77e-005
-                      Ca[13C]O[18O]2(s)    4.94e-009    6.96e-011    1.39e-007
-                       Ca[13C][18O]3(s)    3.38e-012    4.76e-014    9.51e-011
-                           Ca[14C]O3(s)    3.46e-015    6.95e-018    9.72e-014
-                      Ca[14C]O2[18O](s)    2.13e-017    4.28e-020    5.99e-016
-                      Ca[14C]O[18O]2(s)    4.37e-020    8.78e-023    1.23e-018
-                       Ca[14C][18O]3(s)    2.99e-023    6.01e-026    8.41e-022
-
---------------------------------Isotope Ratios---------------------------------
-
-            Isotope Ratio	       Ratio	    Input Units
-
-     R(18O)              	1.99520e-003	        -4.9857  permil    
-     R(13C)              	1.11451e-002	        -3.1413  permil    
-     R(14C)              	9.82167e-014	         8.3526  pmc       
-     R(18O) H2O(l)       	1.99520e-003	        -4.9872  permil    
-     R(18O) OH-          	1.92123e-003	        -41.875  permil    
-     R(18O) H3O+         	2.04134e-003	         18.021  permil    
-     R(13C) CO2(aq)      	1.10653e-002	        -10.275  permil    
-     R(14C) CO2(aq)      	9.68149e-014	         8.2333  pmc       
-     R(18O) CO2(aq)      	2.07917e-003	         36.887  permil    
-     R(18O) HCO3-        	1.99520e-003	        -4.9872  permil    
-     R(13C) HCO3-        	1.11616e-002	        -1.6649  permil    
-     R(14C) HCO3-        	9.85068e-014	         8.3772  pmc       
-     R(18O) CO3-2        	1.99520e-003	        -4.9872  permil    
-     R(13C) CO3-2        	1.11456e-002	        -3.0976  permil    
-     R(14C) CO3-2        	9.82243e-014	         8.3532  pmc       
-     R(13C) CH4(aq)      	1.10653e-002	        -10.275  permil    
-     R(14C) CH4(aq)      	9.68149e-014	         8.2333  pmc       
-     R(18O) Calcite      	2.05264e-003	         23.659  permil    
-     R(13C) Calcite      	1.11837e-002	        0.31246  permil    
-     R(14C) Calcite      	9.88974e-014	         8.4104  pmc       
-
---------------------------------Isotope Alphas---------------------------------
-
-                                                              1000ln(Alpha)
-                                                         ----------------------
-     Isotope Ratio                   Solution alpha      Solution        25.0 C
-
-Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
-Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
-Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1  -3.6637e-012             0
-Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
-Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1  -1.7072e-009             0
-Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
-Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
-Alpha 13C CH4(aq)/CO2(aq)                         1   2.8866e-012             0
-Alpha 14C CH4(aq)/CO2(aq)                         1  -2.9976e-012             0
-Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
-Alpha 13C Calcite/CO2(aq)                    1.0107        10.641        10.641
-Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	C                5.840e-003  5.823e-003
-	Ca               2.451e-003  2.444e-003
-	[13C]            6.509e-005  6.490e-005
-	[14C]            5.736e-016  5.719e-016
-	[18O]            1.109e-001  1.106e-001
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   6.989      Charge balance
-                                       pe  =  -2.042      Adjusted to redox equilibrium
-                        Activity of water  =   0.998
-                           Ionic strength  =  7.138e-003
-                       Mass of water (kg)  =  9.971e-001
-                 Total alkalinity (eq/kg)  =  4.902e-003
-                       Total CO2 (mol/kg)  =  5.840e-003
-                      Temperature (deg C)  =  25.00
-                  Electrical balance (eq)  = -2.221e-014
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =   9
-                                  Total H  = 1.110126e+002
-                                  Total O  = 5.540996e+001
-
-----------------------------Distribution of species----------------------------
-
-                                               Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
-
-   H3O+           1.111e-007  1.027e-007    -6.954    -6.989    -0.034     (0)  
-   OH-            1.063e-007  9.713e-008    -6.973    -7.013    -0.039     (0)  
-   H2O            5.556e+001  9.980e-001     1.745    -0.001     0.000     18.07
-C(-4)        6.625e-019
-   CH4            6.625e-019  6.636e-019   -18.179   -18.178     0.001     (0)  
-C(4)         5.840e-003
-   HCO3-          4.704e-003  4.303e-003    -2.328    -2.366    -0.039     (0)  
-   CO2            9.958e-004  9.974e-004    -3.002    -3.001     0.001     (0)  
-   CaHCO3+        9.932e-005  9.111e-005    -4.003    -4.040    -0.037     (0)  
-   HCO2[18O]-     9.384e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   HC[18O]O2-     9.384e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-     9.384e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   CaCO3          5.461e-006  5.470e-006    -5.263    -5.262     0.001     (0)  
-   CO[18O]        4.141e-006  4.148e-006    -5.383    -5.382     0.001     (0)  
-   CO3-2          2.801e-006  1.962e-006    -5.553    -5.707    -0.155     (0)  
-   CaHCO2[18O]+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaCO2[18O]     3.268e-008  3.274e-008    -7.486    -7.485     0.001     (0)  
-   HC[18O]O[18O]-  1.872e-008  1.713e-008    -7.728    -7.766    -0.039     (0)  
-   HCO[18O]2-     1.872e-008  1.713e-008    -7.728    -7.766    -0.039     (0)  
-   HC[18O]2O-     1.872e-008  1.713e-008    -7.728    -7.766    -0.039     (0)  
-   CO2[18O]-2     1.677e-008  1.175e-008    -7.776    -7.930    -0.155     (0)  
-Ca           2.451e-003
-   Ca+2           2.345e-003  1.659e-003    -2.630    -2.780    -0.150     (0)  
-   CaHCO3+        9.932e-005  9.111e-005    -4.003    -4.040    -0.037     (0)  
-   CaCO3          5.461e-006  5.470e-006    -5.263    -5.262     0.001     (0)  
-   CaH[13C]O3+    1.109e-006  1.017e-006    -5.955    -5.993    -0.037     (0)  
-   CaHCO2[18O]+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   Ca[13C]O3      6.086e-008  6.096e-008    -7.216    -7.215     0.001     (0)  
-   CaCO2[18O]     3.268e-008  3.274e-008    -7.486    -7.485     0.001     (0)  
-H(0)         1.812e-013
-   H2             9.058e-014  9.073e-014   -13.043   -13.042     0.001     (0)  
-O(0)         0.000e+000
-   O2             0.000e+000  0.000e+000   -66.298   -66.297     0.001     (0)  
-   O[18O]         0.000e+000  0.000e+000   -68.697   -68.696     0.001     (0)  
-[13C](-4)    7.331e-021
-   [13C]H4        7.331e-021  7.343e-021   -20.135   -20.134     0.001     (0)  
-[13C](4)     6.509e-005
-   H[13C]O3-      5.250e-005  4.803e-005    -4.280    -4.318    -0.039     (0)  
-   [13C]O2        1.102e-005  1.104e-005    -4.958    -4.957     0.001     (0)  
-   CaH[13C]O3+    1.109e-006  1.017e-006    -5.955    -5.993    -0.037     (0)  
-   H[13C]O2[18O]-  1.047e-007  9.583e-008    -6.980    -7.019    -0.039     (0)  
-   H[13C][18O]O2-  1.047e-007  9.583e-008    -6.980    -7.019    -0.039     (0)  
-   H[13C]O[18O]O-  1.047e-007  9.583e-008    -6.980    -7.019    -0.039     (0)  
-   Ca[13C]O3      6.086e-008  6.096e-008    -7.216    -7.215     0.001     (0)  
-   [13C]O[18O]    4.582e-008  4.590e-008    -7.339    -7.338     0.001     (0)  
-   [13C]O3-2      3.122e-008  2.187e-008    -7.506    -7.660    -0.155     (0)  
-   CaH[13C]O[18O]O+  2.212e-009  2.029e-009    -8.655    -8.693    -0.037     (0)  
-   CaH[13C][18O]O2+  2.212e-009  2.029e-009    -8.655    -8.693    -0.037     (0)  
-   CaH[13C]O2[18O]+  2.212e-009  2.029e-009    -8.655    -8.693    -0.037     (0)  
-   Ca[13C]O2[18O]  3.643e-010  3.649e-010    -9.439    -9.438     0.001     (0)  
-   H[13C][18O]O[18O]-  2.090e-010  1.912e-010    -9.680    -9.719    -0.039     (0)  
-   H[13C][18O]2O-  2.090e-010  1.912e-010    -9.680    -9.719    -0.039     (0)  
-   H[13C]O[18O]2-  2.090e-010  1.912e-010    -9.680    -9.719    -0.039     (0)  
-   [13C]O2[18O]-2  1.869e-010  1.309e-010    -9.728    -9.883    -0.155     (0)  
-[14C](-4)    6.414e-032
-   [14C]H4        6.414e-032  6.425e-032   -31.193   -31.192     0.001     (0)  
-[14C](4)     5.736e-016
-   H[14C]O3-      4.633e-016  4.239e-016   -15.334   -15.373    -0.039     (0)  
-   [14C]O2        9.641e-017  9.657e-017   -16.016   -16.015     0.001     (0)  
-   CaH[14C]O3+    9.784e-018  8.975e-018   -17.009   -17.047    -0.037     (0)  
-   H[14C][18O]O2-  9.244e-019  8.457e-019   -18.034   -18.073    -0.039     (0)  
-   H[14C]O[18O]O-  9.244e-019  8.457e-019   -18.034   -18.073    -0.039     (0)  
-   H[14C]O2[18O]-  9.244e-019  8.457e-019   -18.034   -18.073    -0.039     (0)  
-   Ca[14C]O3      5.364e-019  5.372e-019   -18.271   -18.270     0.001     (0)  
-   [14C]O[18O]    4.009e-019  4.016e-019   -18.397   -18.396     0.001     (0)  
-   [14C]O3-2      2.751e-019  1.928e-019   -18.560   -18.715    -0.155     (0)  
-   CaH[14C]O2[18O]+  1.952e-020  1.791e-020   -19.709   -19.747    -0.037     (0)  
-   CaH[14C][18O]O2+  1.952e-020  1.791e-020   -19.709   -19.747    -0.037     (0)  
-   CaH[14C]O[18O]O+  1.952e-020  1.791e-020   -19.709   -19.747    -0.037     (0)  
-   Ca[14C]O2[18O]  3.210e-021  3.216e-021   -20.493   -20.493     0.001     (0)  
-   H[14C][18O]O[18O]-  1.844e-021  1.687e-021   -20.734   -20.773    -0.039     (0)  
-   H[14C]O[18O]2-  1.844e-021  1.687e-021   -20.734   -20.773    -0.039     (0)  
-   H[14C][18O]2O-  1.844e-021  1.687e-021   -20.734   -20.773    -0.039     (0)  
-   [14C]O2[18O]-2  1.647e-021  1.154e-021   -20.783   -20.938    -0.155     (0)  
-[18O](-2)    1.109e-001
-   H2[18O]        1.108e-001  1.991e-003    -0.955    -2.701    -1.746     (0)  
-   HCO2[18O]-     9.384e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   HC[18O]O2-     9.384e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-     9.384e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   CO[18O]        4.141e-006  4.148e-006    -5.383    -5.382     0.001     (0)  
-   CaHCO2[18O]+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-[18O](0)     0.000e+000
-   O[18O]         0.000e+000  0.000e+000   -68.697   -68.696     0.001     (0)  
-   [18O]2         0.000e+000  0.000e+000   -71.698   -71.697     0.001     (0)  
-
-------------------------------Saturation indices-------------------------------
-
-	Phase               SI   log IAP   log K(298 K,   1 atm)
-
-	[13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
-	[13C]H4(g)      -17.27    -20.13   -2.86  [13C]H4
-	[13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
-	[13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
-	[14C][18O]2(g)  -19.91    -21.42   -1.50  [14C][18O]2
-	[14C]H4(g)      -28.33    -31.19   -2.86  [14C]H4
-	[14C]O2(g)      -14.55    -16.02   -1.47  [14C]O2
-	[14C]O[18O](g)  -16.93    -18.72   -1.79  [14C]O[18O]
-	[18O]2(g)       -69.41    -71.70   -2.29  [18O]2
-	C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
-	Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
-	Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
-	Ca[13C]O3(s)     -1.96      6.24    8.20  Ca[13C]O3
-	Ca[13C]O[18O]2(s)  -6.86      0.84    7.69  Ca[13C]O[18O]2
-	Ca[14C][18O]3(s) -21.08    -12.92    8.15  Ca[14C][18O]3
-	Ca[14C]O2[18O](s) -15.22     -7.52    7.70  Ca[14C]O2[18O]
-	Ca[14C]O3(s)    -13.01     -4.82    8.19  Ca[14C]O3
-	Ca[14C]O[18O]2(s) -17.91    -10.22    7.69  Ca[14C]O[18O]2
-	CaC[18O]3(s)     -8.07      0.09    8.16  CaC[18O]3
-	CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
-	CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
-	Calcite          -0.01     -8.49   -8.48  CaCO3
-	CH4(g)          -15.32    -18.18   -2.86  CH4
-	CO2(g)           -1.53     -3.00   -1.47  CO2
-	CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-	H2(g)            -9.89    -13.04   -3.15  H2
-	H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
-	H2O(g)           -1.51     -0.00    1.51  H2O
-	O2(g)           -63.40    -66.30   -2.89  O2
-	O[18O](g)       -66.10    -69.00   -2.89  O[18O]
-
-
-Reaction step 77.
-
-Using solution 1.	
-Using solid solution assemblage 1.	With [14C]
-Using reaction 1.	
-
-Reaction 1.	
-
-	 5.000e-004 moles of the following reaction have been added:
-
-	                 Relative
-	Reactant            moles
-
-	CaCO2[18O](s)        0.00608
-	CaCO[18O]2(s)        0.00001
-	CaC[18O]3(s)         0.00000
-	Ca[13C]O2[18O](s)      0.00007
-	Ca[13C]O3(s)         0.01101
-	Ca[13C]O[18O]2(s)      0.00000
-	Ca[13C][18O]3(s)      0.00000
-	Calcite              0.98283
-
-	                 Relative
-	Element             moles
-	C                    0.98893
-	Ca                   1.00000
-	O                    2.99384
-	[13C]                0.01108
-	[18O]                0.00618
-
-----------------------------------User print-----------------------------------
-
-Calcite added:            77  3.8500e-002  5.0000e-004 
-
---------------------------------Solid solutions--------------------------------
-
-
-Solid solution                Component        Moles  Delta moles   Mole fract
-
-Calcite                                    3.61e-002
-                                Calcite    3.54e-002    4.91e-004    9.83e-001
-                          CaCO2[18O](s)    2.18e-004    3.03e-006    6.05e-003
-                          CaCO[18O]2(s)    4.48e-007    6.21e-009    1.24e-005
-                           CaC[18O]3(s)    3.06e-010    4.25e-012    8.50e-009
-                           Ca[13C]O3(s)    3.96e-004    5.50e-006    1.10e-002
-                      Ca[13C]O2[18O](s)    2.44e-006    3.39e-008    6.77e-005
-                      Ca[13C]O[18O]2(s)    5.01e-009    6.96e-011    1.39e-007
-                       Ca[13C][18O]3(s)    3.43e-012    4.76e-014    9.51e-011
-                           Ca[14C]O3(s)    3.46e-015    6.78e-018    9.60e-014
-                      Ca[14C]O2[18O](s)    2.13e-017    4.18e-020    5.91e-016
-                      Ca[14C]O[18O]2(s)    4.38e-020    8.57e-023    1.21e-018
-                       Ca[14C][18O]3(s)    2.99e-023    5.87e-026    8.31e-022
-
---------------------------------Isotope Ratios---------------------------------
-
-            Isotope Ratio	       Ratio	    Input Units
-
-     R(18O)              	1.99520e-003	        -4.9856  permil    
-     R(13C)              	1.11453e-002	        -3.1204  permil    
-     R(14C)              	9.70448e-014	         8.2529  pmc       
-     R(18O) H2O(l)       	1.99520e-003	        -4.9871  permil    
-     R(18O) OH-          	1.92123e-003	        -41.875  permil    
-     R(18O) H3O+         	2.04134e-003	         18.021  permil    
-     R(13C) CO2(aq)      	1.10656e-002	        -10.255  permil    
-     R(14C) CO2(aq)      	9.56597e-014	         8.1351  pmc       
-     R(18O) CO2(aq)      	2.07917e-003	         36.887  permil    
-     R(18O) HCO3-        	1.99520e-003	        -4.9871  permil    
-     R(13C) HCO3-        	1.11618e-002	         -1.644  permil    
-     R(14C) HCO3-        	9.73314e-014	         8.2773  pmc       
-     R(18O) CO3-2        	1.99520e-003	        -4.9871  permil    
-     R(13C) CO3-2        	1.11458e-002	        -3.0767  permil    
-     R(14C) CO3-2        	9.70523e-014	         8.2535  pmc       
-     R(13C) CH4(aq)      	1.10656e-002	        -10.255  permil    
-     R(14C) CH4(aq)      	9.56597e-014	         8.1351  pmc       
-     R(18O) Calcite      	2.05264e-003	         23.659  permil    
-     R(13C) Calcite      	1.11839e-002	        0.33345  permil    
-     R(14C) Calcite      	9.77174e-014	         8.3101  pmc       
-
---------------------------------Isotope Alphas---------------------------------
-
-                                                              1000ln(Alpha)
-                                                         ----------------------
-     Isotope Ratio                   Solution alpha      Solution        25.0 C
-
-Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
-Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
-Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1  -6.6613e-013             0
-Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
-Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1  -1.6634e-009             0
-Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
-Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
-Alpha 13C CH4(aq)/CO2(aq)                         1  -3.3307e-012             0
-Alpha 14C CH4(aq)/CO2(aq)                         1  -3.3307e-012             0
-Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
-Alpha 13C Calcite/CO2(aq)                    1.0107        10.641        10.641
-Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	C                5.840e-003  5.823e-003
-	Ca               2.451e-003  2.444e-003
-	[13C]            6.509e-005  6.490e-005
-	[14C]            5.667e-016  5.651e-016
-	[18O]            1.109e-001  1.106e-001
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   6.989      Charge balance
-                                       pe  =  -2.045      Adjusted to redox equilibrium
-                        Activity of water  =   0.998
-                           Ionic strength  =  7.138e-003
-                       Mass of water (kg)  =  9.971e-001
-                 Total alkalinity (eq/kg)  =  4.902e-003
-                       Total CO2 (mol/kg)  =  5.840e-003
-                      Temperature (deg C)  =  25.00
-                  Electrical balance (eq)  = -2.219e-014
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =   9
-                                  Total H  = 1.110126e+002
-                                  Total O  = 5.540996e+001
-
-----------------------------Distribution of species----------------------------
-
-                                               Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
-
-   H3O+           1.111e-007  1.027e-007    -6.954    -6.989    -0.034     (0)  
-   OH-            1.063e-007  9.713e-008    -6.973    -7.013    -0.039     (0)  
-   H2O            5.556e+001  9.980e-001     1.745    -0.001     0.000     18.07
-C(-4)        7.017e-019
-   CH4            7.017e-019  7.028e-019   -18.154   -18.153     0.001     (0)  
-C(4)         5.840e-003
-   HCO3-          4.704e-003  4.303e-003    -2.328    -2.366    -0.039     (0)  
-   CO2            9.958e-004  9.974e-004    -3.002    -3.001     0.001     (0)  
-   CaHCO3+        9.932e-005  9.111e-005    -4.003    -4.040    -0.037     (0)  
-   HC[18O]O2-     9.384e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-     9.384e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   HCO2[18O]-     9.384e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   CaCO3          5.461e-006  5.470e-006    -5.263    -5.262     0.001     (0)  
-   CO[18O]        4.141e-006  4.148e-006    -5.383    -5.382     0.001     (0)  
-   CO3-2          2.801e-006  1.962e-006    -5.553    -5.707    -0.155     (0)  
-   CaHCO2[18O]+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaCO2[18O]     3.268e-008  3.274e-008    -7.486    -7.485     0.001     (0)  
-   HC[18O]O[18O]-  1.872e-008  1.713e-008    -7.728    -7.766    -0.039     (0)  
-   HCO[18O]2-     1.872e-008  1.713e-008    -7.728    -7.766    -0.039     (0)  
-   HC[18O]2O-     1.872e-008  1.713e-008    -7.728    -7.766    -0.039     (0)  
-   CO2[18O]-2     1.677e-008  1.175e-008    -7.776    -7.930    -0.155     (0)  
-Ca           2.451e-003
-   Ca+2           2.345e-003  1.659e-003    -2.630    -2.780    -0.150     (0)  
-   CaHCO3+        9.932e-005  9.111e-005    -4.003    -4.040    -0.037     (0)  
-   CaCO3          5.461e-006  5.470e-006    -5.263    -5.262     0.001     (0)  
-   CaH[13C]O3+    1.109e-006  1.017e-006    -5.955    -5.993    -0.037     (0)  
-   CaHCO2[18O]+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   Ca[13C]O3      6.086e-008  6.096e-008    -7.216    -7.215     0.001     (0)  
-   CaCO2[18O]     3.268e-008  3.274e-008    -7.486    -7.485     0.001     (0)  
-H(0)         1.838e-013
-   H2             9.189e-014  9.204e-014   -13.037   -13.036     0.001     (0)  
-O(0)         0.000e+000
-   O2             0.000e+000  0.000e+000   -66.310   -66.310     0.001     (0)  
-   O[18O]         0.000e+000  0.000e+000   -68.709   -68.709     0.001     (0)  
-[13C](-4)    7.765e-021
-   [13C]H4        7.765e-021  7.777e-021   -20.110   -20.109     0.001     (0)  
-[13C](4)     6.509e-005
-   H[13C]O3-      5.250e-005  4.803e-005    -4.280    -4.318    -0.039     (0)  
-   [13C]O2        1.102e-005  1.104e-005    -4.958    -4.957     0.001     (0)  
-   CaH[13C]O3+    1.109e-006  1.017e-006    -5.955    -5.993    -0.037     (0)  
-   H[13C][18O]O2-  1.047e-007  9.583e-008    -6.980    -7.018    -0.039     (0)  
-   H[13C]O[18O]O-  1.047e-007  9.583e-008    -6.980    -7.018    -0.039     (0)  
-   H[13C]O2[18O]-  1.047e-007  9.583e-008    -6.980    -7.018    -0.039     (0)  
-   Ca[13C]O3      6.086e-008  6.096e-008    -7.216    -7.215     0.001     (0)  
-   [13C]O[18O]    4.582e-008  4.590e-008    -7.339    -7.338     0.001     (0)  
-   [13C]O3-2      3.122e-008  2.187e-008    -7.506    -7.660    -0.155     (0)  
-   CaH[13C][18O]O2+  2.212e-009  2.029e-009    -8.655    -8.693    -0.037     (0)  
-   CaH[13C]O2[18O]+  2.212e-009  2.029e-009    -8.655    -8.693    -0.037     (0)  
-   CaH[13C]O[18O]O+  2.212e-009  2.029e-009    -8.655    -8.693    -0.037     (0)  
-   Ca[13C]O2[18O]  3.643e-010  3.649e-010    -9.439    -9.438     0.001     (0)  
-   H[13C][18O]O[18O]-  2.090e-010  1.912e-010    -9.680    -9.719    -0.039     (0)  
-   H[13C][18O]2O-  2.090e-010  1.912e-010    -9.680    -9.719    -0.039     (0)  
-   H[13C]O[18O]2-  2.090e-010  1.912e-010    -9.680    -9.719    -0.039     (0)  
-   [13C]O2[18O]-2  1.869e-010  1.309e-010    -9.728    -9.883    -0.155     (0)  
-[14C](-4)    6.712e-032
-   [14C]H4        6.712e-032  6.723e-032   -31.173   -31.172     0.001     (0)  
-[14C](4)     5.667e-016
-   H[14C]O3-      4.578e-016  4.188e-016   -15.339   -15.378    -0.039     (0)  
-   [14C]O2        9.526e-017  9.541e-017   -16.021   -16.020     0.001     (0)  
-   CaH[14C]O3+    9.667e-018  8.868e-018   -17.015   -17.052    -0.037     (0)  
-   H[14C][18O]O2-  9.134e-019  8.356e-019   -18.039   -18.078    -0.039     (0)  
-   H[14C]O[18O]O-  9.134e-019  8.356e-019   -18.039   -18.078    -0.039     (0)  
-   H[14C]O2[18O]-  9.134e-019  8.356e-019   -18.039   -18.078    -0.039     (0)  
-   Ca[14C]O3      5.300e-019  5.308e-019   -18.276   -18.275     0.001     (0)  
-   [14C]O[18O]    3.961e-019  3.968e-019   -18.402   -18.401     0.001     (0)  
-   [14C]O3-2      2.719e-019  1.905e-019   -18.566   -18.720    -0.155     (0)  
-   CaH[14C]O2[18O]+  1.929e-020  1.769e-020   -19.715   -19.752    -0.037     (0)  
-   CaH[14C][18O]O2+  1.929e-020  1.769e-020   -19.715   -19.752    -0.037     (0)  
-   CaH[14C]O[18O]O+  1.929e-020  1.769e-020   -19.715   -19.752    -0.037     (0)  
-   Ca[14C]O2[18O]  3.172e-021  3.177e-021   -20.499   -20.498     0.001     (0)  
-   H[14C]O[18O]2-  1.822e-021  1.667e-021   -20.739   -20.778    -0.039     (0)  
-   H[14C][18O]2O-  1.822e-021  1.667e-021   -20.739   -20.778    -0.039     (0)  
-   H[14C][18O]O[18O]-  1.822e-021  1.667e-021   -20.739   -20.778    -0.039     (0)  
-   [14C]O2[18O]-2  1.627e-021  1.140e-021   -20.789   -20.943    -0.155     (0)  
-[18O](-2)    1.109e-001
-   H2[18O]        1.108e-001  1.991e-003    -0.955    -2.701    -1.746     (0)  
-   HCO2[18O]-     9.384e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   HC[18O]O2-     9.384e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-     9.384e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   CO[18O]        4.141e-006  4.148e-006    -5.383    -5.382     0.001     (0)  
-   CaHCO2[18O]+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-[18O](0)     0.000e+000
-   O[18O]         0.000e+000  0.000e+000   -68.709   -68.709     0.001     (0)  
-   [18O]2         0.000e+000  0.000e+000   -71.710   -71.710     0.001     (0)  
-
-------------------------------Saturation indices-------------------------------
-
-	Phase               SI   log IAP   log K(298 K,   1 atm)
-
-	[13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
-	[13C]H4(g)      -17.25    -20.11   -2.86  [13C]H4
-	[13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
-	[13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
-	[14C][18O]2(g)  -19.92    -21.42   -1.50  [14C][18O]2
-	[14C]H4(g)      -28.31    -31.17   -2.86  [14C]H4
-	[14C]O2(g)      -14.55    -16.02   -1.47  [14C]O2
-	[14C]O[18O](g)  -16.93    -18.72   -1.79  [14C]O[18O]
-	[18O]2(g)       -69.42    -71.71   -2.29  [18O]2
-	C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
-	Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
-	Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
-	Ca[13C]O3(s)     -1.96      6.24    8.20  Ca[13C]O3
-	Ca[13C]O[18O]2(s)  -6.86      0.84    7.69  Ca[13C]O[18O]2
-	Ca[14C][18O]3(s) -21.08    -12.93    8.15  Ca[14C][18O]3
-	Ca[14C]O2[18O](s) -15.23     -7.53    7.70  Ca[14C]O2[18O]
-	Ca[14C]O3(s)    -13.02     -4.83    8.19  Ca[14C]O3
-	Ca[14C]O[18O]2(s) -17.92    -10.23    7.69  Ca[14C]O[18O]2
-	CaC[18O]3(s)     -8.07      0.09    8.16  CaC[18O]3
-	CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
-	CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
-	Calcite          -0.01     -8.49   -8.48  CaCO3
-	CH4(g)          -15.29    -18.15   -2.86  CH4
-	CO2(g)           -1.53     -3.00   -1.47  CO2
-	CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-	H2(g)            -9.89    -13.04   -3.15  H2
-	H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
-	H2O(g)           -1.51     -0.00    1.51  H2O
-	O2(g)           -63.42    -66.31   -2.89  O2
-	O[18O](g)       -66.12    -69.01   -2.89  O[18O]
-
-
-Reaction step 78.
-
-Using solution 1.	
-Using solid solution assemblage 1.	With [14C]
-Using reaction 1.	
-
-Reaction 1.	
-
-	 5.000e-004 moles of the following reaction have been added:
-
-	                 Relative
-	Reactant            moles
-
-	CaCO2[18O](s)        0.00608
-	CaCO[18O]2(s)        0.00001
-	CaC[18O]3(s)         0.00000
-	Ca[13C]O2[18O](s)      0.00007
-	Ca[13C]O3(s)         0.01101
-	Ca[13C]O[18O]2(s)      0.00000
-	Ca[13C][18O]3(s)      0.00000
-	Calcite              0.98283
-
-	                 Relative
-	Element             moles
-	C                    0.98893
-	Ca                   1.00000
-	O                    2.99384
-	[13C]                0.01108
-	[18O]                0.00618
-
-----------------------------------User print-----------------------------------
-
-Calcite added:            78  3.9000e-002  5.0000e-004 
-
---------------------------------Solid solutions--------------------------------
-
-
-Solid solution                Component        Moles  Delta moles   Mole fract
-
-Calcite                                    3.66e-002
-                                Calcite    3.59e-002    4.91e-004    9.83e-001
-                          CaCO2[18O](s)    2.21e-004    3.03e-006    6.05e-003
-                          CaCO[18O]2(s)    4.54e-007    6.21e-009    1.24e-005
-                           CaC[18O]3(s)    3.11e-010    4.25e-012    8.50e-009
-                           Ca[13C]O3(s)    4.02e-004    5.50e-006    1.10e-002
-                      Ca[13C]O2[18O](s)    2.47e-006    3.39e-008    6.77e-005
-                      Ca[13C]O[18O]2(s)    5.08e-009    6.96e-011    1.39e-007
-                       Ca[13C][18O]3(s)    3.48e-012    4.76e-014    9.51e-011
-                           Ca[14C]O3(s)    3.47e-015    6.62e-018    9.49e-014
-                      Ca[14C]O2[18O](s)    2.14e-017    4.08e-020    5.84e-016
-                      Ca[14C]O[18O]2(s)    4.39e-020    8.37e-023    1.20e-018
-                       Ca[14C][18O]3(s)    3.00e-023    5.73e-026    8.21e-022
-
---------------------------------Isotope Ratios---------------------------------
-
-            Isotope Ratio	       Ratio	    Input Units
-
-     R(18O)              	1.99520e-003	        -4.9854  permil    
-     R(13C)              	1.11455e-002	           -3.1  permil    
-     R(14C)              	9.59005e-014	         8.1556  pmc       
-     R(18O) H2O(l)       	1.99520e-003	        -4.9869  permil    
-     R(18O) OH-          	1.92123e-003	        -41.874  permil    
-     R(18O) H3O+         	2.04134e-003	         18.021  permil    
-     R(13C) CO2(aq)      	1.10658e-002	        -10.234  permil    
-     R(14C) CO2(aq)      	9.45318e-014	         8.0392  pmc       
-     R(18O) CO2(aq)      	2.07917e-003	         36.887  permil    
-     R(18O) HCO3-        	1.99520e-003	        -4.9869  permil    
-     R(13C) HCO3-        	1.11620e-002	        -1.6235  permil    
-     R(14C) HCO3-        	9.61837e-014	         8.1797  pmc       
-     R(18O) CO3-2        	1.99520e-003	        -4.9869  permil    
-     R(13C) CO3-2        	1.11460e-002	        -3.0563  permil    
-     R(14C) CO3-2        	9.59079e-014	         8.1562  pmc       
-     R(13C) CH4(aq)      	1.10658e-002	        -10.234  permil    
-     R(14C) CH4(aq)      	9.45318e-014	         8.0392  pmc       
-     R(18O) Calcite      	2.05264e-003	          23.66  permil    
-     R(13C) Calcite      	1.11842e-002	        0.35394  permil    
-     R(14C) Calcite      	9.65651e-014	         8.2121  pmc       
-
---------------------------------Isotope Alphas---------------------------------
-
-                                                              1000ln(Alpha)
-                                                         ----------------------
-     Isotope Ratio                   Solution alpha      Solution        25.0 C
-
-Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
-Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
-Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1  -7.6605e-012             0
-Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
-Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1  -1.7176e-009             0
-Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
-Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
-Alpha 13C CH4(aq)/CO2(aq)                         1    1.199e-011             0
-Alpha 14C CH4(aq)/CO2(aq)                         1   5.7732e-012             0
-Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
-Alpha 13C Calcite/CO2(aq)                    1.0107        10.641        10.641
-Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	C                5.840e-003  5.823e-003
-	Ca               2.451e-003  2.444e-003
-	[13C]            6.509e-005  6.490e-005
-	[14C]            5.600e-016  5.584e-016
-	[18O]            1.109e-001  1.106e-001
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   6.989      Charge balance
-                                       pe  =  -2.067      Adjusted to redox equilibrium
-                        Activity of water  =   0.998
-                           Ionic strength  =  7.138e-003
-                       Mass of water (kg)  =  9.971e-001
-                 Total alkalinity (eq/kg)  =  4.902e-003
-                       Total CO2 (mol/kg)  =  5.840e-003
-                      Temperature (deg C)  =  25.00
-                  Electrical balance (eq)  = -2.221e-014
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =   9
-                                  Total H  = 1.110126e+002
-                                  Total O  = 5.540996e+001
-
-----------------------------Distribution of species----------------------------
-
-                                               Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
-
-   H3O+           1.111e-007  1.027e-007    -6.954    -6.989    -0.034     (0)  
-   OH-            1.063e-007  9.713e-008    -6.973    -7.013    -0.039     (0)  
-   H2O            5.556e+001  9.980e-001     1.745    -0.001     0.000     18.07
-C(-4)        1.054e-018
-   CH4            1.054e-018  1.056e-018   -17.977   -17.976     0.001     (0)  
-C(4)         5.840e-003
-   HCO3-          4.704e-003  4.303e-003    -2.328    -2.366    -0.039     (0)  
-   CO2            9.958e-004  9.974e-004    -3.002    -3.001     0.001     (0)  
-   CaHCO3+        9.932e-005  9.111e-005    -4.003    -4.040    -0.037     (0)  
-   HCO[18O]O-     9.384e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   HCO2[18O]-     9.384e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   HC[18O]O2-     9.384e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   CaCO3          5.461e-006  5.470e-006    -5.263    -5.262     0.001     (0)  
-   CO[18O]        4.141e-006  4.148e-006    -5.383    -5.382     0.001     (0)  
-   CO3-2          2.801e-006  1.962e-006    -5.553    -5.707    -0.155     (0)  
-   CaHCO2[18O]+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaCO2[18O]     3.268e-008  3.274e-008    -7.486    -7.485     0.001     (0)  
-   HC[18O]O[18O]-  1.872e-008  1.713e-008    -7.728    -7.766    -0.039     (0)  
-   HCO[18O]2-     1.872e-008  1.713e-008    -7.728    -7.766    -0.039     (0)  
-   HC[18O]2O-     1.872e-008  1.713e-008    -7.728    -7.766    -0.039     (0)  
-   CO2[18O]-2     1.677e-008  1.175e-008    -7.776    -7.930    -0.155     (0)  
-Ca           2.451e-003
-   Ca+2           2.345e-003  1.659e-003    -2.630    -2.780    -0.150     (0)  
-   CaHCO3+        9.932e-005  9.111e-005    -4.003    -4.040    -0.037     (0)  
-   CaCO3          5.461e-006  5.470e-006    -5.263    -5.262     0.001     (0)  
-   CaH[13C]O3+    1.109e-006  1.017e-006    -5.955    -5.993    -0.037     (0)  
-   CaHCO2[18O]+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   Ca[13C]O3      6.086e-008  6.096e-008    -7.216    -7.215     0.001     (0)  
-   CaCO2[18O]     3.268e-008  3.274e-008    -7.486    -7.485     0.001     (0)  
-H(0)         2.035e-013
-   H2             1.017e-013  1.019e-013   -12.993   -12.992     0.001     (0)  
-O(0)         0.000e+000
-   O2             0.000e+000  0.000e+000   -66.399   -66.398     0.001     (0)  
-   O[18O]         0.000e+000  0.000e+000   -68.798   -68.797     0.001     (0)  
-[13C](-4)    1.166e-020
-   [13C]H4        1.166e-020  1.168e-020   -19.933   -19.933     0.001     (0)  
-[13C](4)     6.509e-005
-   H[13C]O3-      5.250e-005  4.803e-005    -4.280    -4.318    -0.039     (0)  
-   [13C]O2        1.102e-005  1.104e-005    -4.958    -4.957     0.001     (0)  
-   CaH[13C]O3+    1.109e-006  1.017e-006    -5.955    -5.993    -0.037     (0)  
-   H[13C]O[18O]O-  1.047e-007  9.583e-008    -6.980    -7.018    -0.039     (0)  
-   H[13C]O2[18O]-  1.047e-007  9.583e-008    -6.980    -7.018    -0.039     (0)  
-   H[13C][18O]O2-  1.047e-007  9.583e-008    -6.980    -7.018    -0.039     (0)  
-   Ca[13C]O3      6.086e-008  6.096e-008    -7.216    -7.215     0.001     (0)  
-   [13C]O[18O]    4.582e-008  4.590e-008    -7.339    -7.338     0.001     (0)  
-   [13C]O3-2      3.122e-008  2.187e-008    -7.506    -7.660    -0.155     (0)  
-   CaH[13C]O2[18O]+  2.212e-009  2.029e-009    -8.655    -8.693    -0.037     (0)  
-   CaH[13C]O[18O]O+  2.212e-009  2.029e-009    -8.655    -8.693    -0.037     (0)  
-   CaH[13C][18O]O2+  2.212e-009  2.029e-009    -8.655    -8.693    -0.037     (0)  
-   Ca[13C]O2[18O]  3.643e-010  3.649e-010    -9.439    -9.438     0.001     (0)  
-   H[13C][18O]O[18O]-  2.090e-010  1.912e-010    -9.680    -9.719    -0.039     (0)  
-   H[13C][18O]2O-  2.090e-010  1.912e-010    -9.680    -9.719    -0.039     (0)  
-   H[13C]O[18O]2-  2.090e-010  1.912e-010    -9.680    -9.719    -0.039     (0)  
-   [13C]O2[18O]-2  1.869e-010  1.309e-010    -9.728    -9.883    -0.155     (0)  
-[14C](-4)    9.963e-032
-   [14C]H4        9.963e-032  9.979e-032   -31.002   -31.001     0.001     (0)  
-[14C](4)     5.600e-016
-   H[14C]O3-      4.524e-016  4.139e-016   -15.344   -15.383    -0.039     (0)  
-   [14C]O2        9.414e-017  9.429e-017   -16.026   -16.026     0.001     (0)  
-   CaH[14C]O3+    9.553e-018  8.763e-018   -17.020   -17.057    -0.037     (0)  
-   H[14C][18O]O2-  9.026e-019  8.258e-019   -18.044   -18.083    -0.039     (0)  
-   H[14C]O[18O]O-  9.026e-019  8.258e-019   -18.044   -18.083    -0.039     (0)  
-   H[14C]O2[18O]-  9.026e-019  8.258e-019   -18.044   -18.083    -0.039     (0)  
-   Ca[14C]O3      5.237e-019  5.246e-019   -18.281   -18.280     0.001     (0)  
-   [14C]O[18O]    3.914e-019  3.921e-019   -18.407   -18.407     0.001     (0)  
-   [14C]O3-2      2.687e-019  1.882e-019   -18.571   -18.725    -0.155     (0)  
-   CaH[14C]O2[18O]+  1.906e-020  1.748e-020   -19.720   -19.757    -0.037     (0)  
-   CaH[14C][18O]O2+  1.906e-020  1.748e-020   -19.720   -19.757    -0.037     (0)  
-   CaH[14C]O[18O]O+  1.906e-020  1.748e-020   -19.720   -19.757    -0.037     (0)  
-   Ca[14C]O2[18O]  3.135e-021  3.140e-021   -20.504   -20.503     0.001     (0)  
-   H[14C][18O]2O-  1.801e-021  1.648e-021   -20.745   -20.783    -0.039     (0)  
-   H[14C][18O]O[18O]-  1.801e-021  1.648e-021   -20.745   -20.783    -0.039     (0)  
-   H[14C]O[18O]2-  1.801e-021  1.648e-021   -20.745   -20.783    -0.039     (0)  
-   [14C]O2[18O]-2  1.608e-021  1.127e-021   -20.794   -20.948    -0.155     (0)  
-[18O](-2)    1.109e-001
-   H2[18O]        1.108e-001  1.991e-003    -0.955    -2.701    -1.746     (0)  
-   HCO2[18O]-     9.384e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   HC[18O]O2-     9.384e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-     9.384e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   CO[18O]        4.141e-006  4.148e-006    -5.383    -5.382     0.001     (0)  
-   CaHCO2[18O]+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-[18O](0)     0.000e+000
-   O[18O]         0.000e+000  0.000e+000   -68.798   -68.797     0.001     (0)  
-   [18O]2         0.000e+000  0.000e+000   -71.799   -71.798     0.001     (0)  
-
-------------------------------Saturation indices-------------------------------
-
-	Phase               SI   log IAP   log K(298 K,   1 atm)
-
-	[13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
-	[13C]H4(g)      -17.07    -19.93   -2.86  [13C]H4
-	[13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
-	[13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
-	[14C][18O]2(g)  -19.92    -21.43   -1.50  [14C][18O]2
-	[14C]H4(g)      -28.14    -31.00   -2.86  [14C]H4
-	[14C]O2(g)      -14.56    -16.03   -1.47  [14C]O2
-	[14C]O[18O](g)  -16.94    -18.73   -1.79  [14C]O[18O]
-	[18O]2(g)       -69.51    -71.80   -2.29  [18O]2
-	C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
-	Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
-	Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
-	Ca[13C]O3(s)     -1.96      6.24    8.20  Ca[13C]O3
-	Ca[13C]O[18O]2(s)  -6.86      0.84    7.69  Ca[13C]O[18O]2
-	Ca[14C][18O]3(s) -21.09    -12.93    8.15  Ca[14C][18O]3
-	Ca[14C]O2[18O](s) -15.23     -7.53    7.70  Ca[14C]O2[18O]
-	Ca[14C]O3(s)    -13.02     -4.83    8.19  Ca[14C]O3
-	Ca[14C]O[18O]2(s) -17.92    -10.23    7.69  Ca[14C]O[18O]2
-	CaC[18O]3(s)     -8.07      0.09    8.16  CaC[18O]3
-	CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
-	CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
-	Calcite          -0.01     -8.49   -8.48  CaCO3
-	CH4(g)          -15.12    -17.98   -2.86  CH4
-	CO2(g)           -1.53     -3.00   -1.47  CO2
-	CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-	H2(g)            -9.84    -12.99   -3.15  H2
-	H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
-	H2O(g)           -1.51     -0.00    1.51  H2O
-	O2(g)           -63.51    -66.40   -2.89  O2
-	O[18O](g)       -66.21    -69.10   -2.89  O[18O]
-
-
-Reaction step 79.
-
-Using solution 1.	
-Using solid solution assemblage 1.	With [14C]
-Using reaction 1.	
-
-Reaction 1.	
-
-	 5.000e-004 moles of the following reaction have been added:
-
-	                 Relative
-	Reactant            moles
-
-	CaCO2[18O](s)        0.00608
-	CaCO[18O]2(s)        0.00001
-	CaC[18O]3(s)         0.00000
-	Ca[13C]O2[18O](s)      0.00007
-	Ca[13C]O3(s)         0.01101
-	Ca[13C]O[18O]2(s)      0.00000
-	Ca[13C][18O]3(s)      0.00000
-	Calcite              0.98283
-
-	                 Relative
-	Element             moles
-	C                    0.98893
-	Ca                   1.00000
-	O                    2.99384
-	[13C]                0.01108
-	[18O]                0.00618
-
-----------------------------------User print-----------------------------------
-
-Calcite added:            79  3.9500e-002  5.0000e-004 
-
---------------------------------Solid solutions--------------------------------
-
-
-Solid solution                Component        Moles  Delta moles   Mole fract
-
-Calcite                                    3.71e-002
-                                Calcite    3.64e-002    4.91e-004    9.83e-001
-                          CaCO2[18O](s)    2.24e-004    3.03e-006    6.05e-003
-                          CaCO[18O]2(s)    4.60e-007    6.21e-009    1.24e-005
-                           CaC[18O]3(s)    3.15e-010    4.25e-012    8.50e-009
-                           Ca[13C]O3(s)    4.07e-004    5.50e-006    1.10e-002
-                      Ca[13C]O2[18O](s)    2.51e-006    3.39e-008    6.77e-005
-                      Ca[13C]O[18O]2(s)    5.15e-009    6.96e-011    1.39e-007
-                       Ca[13C][18O]3(s)    3.52e-012    4.76e-014    9.51e-011
-                           Ca[14C]O3(s)    3.48e-015    6.47e-018    9.38e-014
-                      Ca[14C]O2[18O](s)    2.14e-017    3.98e-020    5.78e-016
-                      Ca[14C]O[18O]2(s)    4.39e-020    8.18e-023    1.19e-018
-                       Ca[14C][18O]3(s)    3.01e-023    5.59e-026    8.11e-022
-
---------------------------------Isotope Ratios---------------------------------
-
-            Isotope Ratio	       Ratio	    Input Units
-
-     R(18O)              	1.99520e-003	        -4.9853  permil    
-     R(13C)              	1.11458e-002	          -3.08  permil    
-     R(14C)              	9.47829e-014	         8.0605  pmc       
-     R(18O) H2O(l)       	1.99520e-003	        -4.9868  permil    
-     R(18O) OH-          	1.92123e-003	        -41.874  permil    
-     R(18O) H3O+         	2.04134e-003	         18.021  permil    
-     R(13C) CO2(aq)      	1.10660e-002	        -10.215  permil    
-     R(14C) CO2(aq)      	9.34301e-014	         7.9455  pmc       
-     R(18O) CO2(aq)      	2.07917e-003	         36.887  permil    
-     R(18O) HCO3-        	1.99520e-003	        -4.9868  permil    
-     R(13C) HCO3-        	1.11623e-002	        -1.6035  permil    
-     R(14C) HCO3-        	9.50628e-014	         8.0843  pmc       
-     R(18O) CO3-2        	1.99520e-003	        -4.9868  permil    
-     R(13C) CO3-2        	1.11463e-002	        -3.0363  permil    
-     R(14C) CO3-2        	9.47902e-014	         8.0612  pmc       
-     R(13C) CH4(aq)      	1.10660e-002	        -10.215  permil    
-     R(14C) CH4(aq)      	9.34301e-014	         7.9455  pmc       
-     R(18O) Calcite      	2.05264e-003	          23.66  permil    
-     R(13C) Calcite      	1.11844e-002	        0.37395  permil    
-     R(14C) Calcite      	9.54398e-014	         8.1164  pmc       
-
---------------------------------Isotope Alphas---------------------------------
-
-                                                              1000ln(Alpha)
-                                                         ----------------------
-     Isotope Ratio                   Solution alpha      Solution        25.0 C
-
-Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
-Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
-Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1   2.2204e-013             0
-Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
-Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1  -1.5075e-009             0
-Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
-Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
-Alpha 13C CH4(aq)/CO2(aq)                         1  -3.1086e-012             0
-Alpha 14C CH4(aq)/CO2(aq)                         1  -3.1086e-012             0
-Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
-Alpha 13C Calcite/CO2(aq)                    1.0107        10.641        10.641
-Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	C                5.840e-003  5.823e-003
-	Ca               2.451e-003  2.444e-003
-	[13C]            6.509e-005  6.490e-005
-	[14C]            5.535e-016  5.519e-016
-	[18O]            1.109e-001  1.106e-001
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   6.989      Charge balance
-                                       pe  =  -2.080      Adjusted to redox equilibrium
-                        Activity of water  =   0.998
-                           Ionic strength  =  7.138e-003
-                       Mass of water (kg)  =  9.971e-001
-                 Total alkalinity (eq/kg)  =  4.902e-003
-                       Total CO2 (mol/kg)  =  5.840e-003
-                      Temperature (deg C)  =  25.00
-                  Electrical balance (eq)  = -2.220e-014
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =   9
-                                  Total H  = 1.110126e+002
-                                  Total O  = 5.540996e+001
-
-----------------------------Distribution of species----------------------------
-
-                                               Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
-
-   H3O+           1.111e-007  1.027e-007    -6.954    -6.989    -0.034     (0)  
-   OH-            1.063e-007  9.713e-008    -6.973    -7.013    -0.039     (0)  
-   H2O            5.556e+001  9.980e-001     1.745    -0.001     0.000     18.07
-C(-4)        1.350e-018
-   CH4            1.350e-018  1.352e-018   -17.870   -17.869     0.001     (0)  
-C(4)         5.840e-003
-   HCO3-          4.704e-003  4.303e-003    -2.328    -2.366    -0.039     (0)  
-   CO2            9.958e-004  9.974e-004    -3.002    -3.001     0.001     (0)  
-   CaHCO3+        9.932e-005  9.111e-005    -4.003    -4.040    -0.037     (0)  
-   HCO2[18O]-     9.384e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   HC[18O]O2-     9.384e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-     9.384e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   CaCO3          5.461e-006  5.470e-006    -5.263    -5.262     0.001     (0)  
-   CO[18O]        4.141e-006  4.148e-006    -5.383    -5.382     0.001     (0)  
-   CO3-2          2.801e-006  1.962e-006    -5.553    -5.707    -0.155     (0)  
-   CaHCO2[18O]+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaCO2[18O]     3.268e-008  3.274e-008    -7.486    -7.485     0.001     (0)  
-   HC[18O]O[18O]-  1.872e-008  1.713e-008    -7.728    -7.766    -0.039     (0)  
-   HCO[18O]2-     1.872e-008  1.713e-008    -7.728    -7.766    -0.039     (0)  
-   HC[18O]2O-     1.872e-008  1.713e-008    -7.728    -7.766    -0.039     (0)  
-   CO2[18O]-2     1.677e-008  1.175e-008    -7.776    -7.930    -0.155     (0)  
-Ca           2.451e-003
-   Ca+2           2.345e-003  1.659e-003    -2.630    -2.780    -0.150     (0)  
-   CaHCO3+        9.932e-005  9.111e-005    -4.003    -4.040    -0.037     (0)  
-   CaCO3          5.461e-006  5.470e-006    -5.263    -5.262     0.001     (0)  
-   CaH[13C]O3+    1.109e-006  1.017e-006    -5.955    -5.993    -0.037     (0)  
-   CaHCO2[18O]+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   Ca[13C]O3      6.086e-008  6.096e-008    -7.216    -7.215     0.001     (0)  
-   CaCO2[18O]     3.268e-008  3.274e-008    -7.486    -7.485     0.001     (0)  
-H(0)         2.164e-013
-   H2             1.082e-013  1.084e-013   -12.966   -12.965     0.001     (0)  
-O(0)         0.000e+000
-   O2             0.000e+000  0.000e+000   -66.453   -66.452     0.001     (0)  
-   O[18O]         0.000e+000  0.000e+000   -68.852   -68.851     0.001     (0)  
-[13C](-4)    1.494e-020
-   [13C]H4        1.494e-020  1.497e-020   -19.826   -19.825     0.001     (0)  
-[13C](4)     6.509e-005
-   H[13C]O3-      5.250e-005  4.803e-005    -4.280    -4.318    -0.039     (0)  
-   [13C]O2        1.102e-005  1.104e-005    -4.958    -4.957     0.001     (0)  
-   CaH[13C]O3+    1.109e-006  1.017e-006    -5.955    -5.993    -0.037     (0)  
-   H[13C]O2[18O]-  1.048e-007  9.583e-008    -6.980    -7.018    -0.039     (0)  
-   H[13C][18O]O2-  1.048e-007  9.583e-008    -6.980    -7.018    -0.039     (0)  
-   H[13C]O[18O]O-  1.048e-007  9.583e-008    -6.980    -7.018    -0.039     (0)  
-   Ca[13C]O3      6.086e-008  6.096e-008    -7.216    -7.215     0.001     (0)  
-   [13C]O[18O]    4.582e-008  4.590e-008    -7.339    -7.338     0.001     (0)  
-   [13C]O3-2      3.122e-008  2.187e-008    -7.506    -7.660    -0.155     (0)  
-   CaH[13C]O[18O]O+  2.212e-009  2.029e-009    -8.655    -8.693    -0.037     (0)  
-   CaH[13C][18O]O2+  2.212e-009  2.029e-009    -8.655    -8.693    -0.037     (0)  
-   CaH[13C]O2[18O]+  2.212e-009  2.029e-009    -8.655    -8.693    -0.037     (0)  
-   Ca[13C]O2[18O]  3.643e-010  3.649e-010    -9.439    -9.438     0.001     (0)  
-   H[13C][18O]O[18O]-  2.090e-010  1.912e-010    -9.680    -9.718    -0.039     (0)  
-   H[13C][18O]2O-  2.090e-010  1.912e-010    -9.680    -9.718    -0.039     (0)  
-   H[13C]O[18O]2-  2.090e-010  1.912e-010    -9.680    -9.718    -0.039     (0)  
-   [13C]O2[18O]-2  1.869e-010  1.309e-010    -9.728    -9.883    -0.155     (0)  
-[14C](-4)    1.261e-031
-   [14C]H4        1.261e-031  1.264e-031   -30.899   -30.898     0.001     (0)  
-[14C](4)     5.535e-016
-   H[14C]O3-      4.471e-016  4.091e-016   -15.350   -15.388    -0.039     (0)  
-   [14C]O2        9.304e-017  9.319e-017   -16.031   -16.031     0.001     (0)  
-   CaH[14C]O3+    9.442e-018  8.661e-018   -17.025   -17.062    -0.037     (0)  
-   H[14C][18O]O2-  8.921e-019  8.162e-019   -18.050   -18.088    -0.039     (0)  
-   H[14C]O[18O]O-  8.921e-019  8.162e-019   -18.050   -18.088    -0.039     (0)  
-   H[14C]O2[18O]-  8.921e-019  8.162e-019   -18.050   -18.088    -0.039     (0)  
-   Ca[14C]O3      5.176e-019  5.185e-019   -18.286   -18.285     0.001     (0)  
-   [14C]O[18O]    3.869e-019  3.875e-019   -18.412   -18.412     0.001     (0)  
-   [14C]O3-2      2.655e-019  1.860e-019   -18.576   -18.730    -0.155     (0)  
-   CaH[14C]O2[18O]+  1.884e-020  1.728e-020   -19.725   -19.762    -0.037     (0)  
-   CaH[14C][18O]O2+  1.884e-020  1.728e-020   -19.725   -19.762    -0.037     (0)  
-   CaH[14C]O[18O]O+  1.884e-020  1.728e-020   -19.725   -19.762    -0.037     (0)  
-   Ca[14C]O2[18O]  3.098e-021  3.103e-021   -20.509   -20.508     0.001     (0)  
-   H[14C][18O]O[18O]-  1.780e-021  1.628e-021   -20.750   -20.788    -0.039     (0)  
-   H[14C]O[18O]2-  1.780e-021  1.628e-021   -20.750   -20.788    -0.039     (0)  
-   H[14C][18O]2O-  1.780e-021  1.628e-021   -20.750   -20.788    -0.039     (0)  
-   [14C]O2[18O]-2  1.589e-021  1.113e-021   -20.799   -20.953    -0.155     (0)  
-[18O](-2)    1.109e-001
-   H2[18O]        1.108e-001  1.991e-003    -0.955    -2.701    -1.746     (0)  
-   HCO2[18O]-     9.384e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   HC[18O]O2-     9.384e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-     9.384e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   CO[18O]        4.141e-006  4.148e-006    -5.383    -5.382     0.001     (0)  
-   CaHCO2[18O]+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-[18O](0)     0.000e+000
-   O[18O]         0.000e+000  0.000e+000   -68.852   -68.851     0.001     (0)  
-   [18O]2         0.000e+000  0.000e+000   -71.853   -71.852     0.001     (0)  
-
-------------------------------Saturation indices-------------------------------
-
-	Phase               SI   log IAP   log K(298 K,   1 atm)
-
-	[13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
-	[13C]H4(g)      -16.96    -19.82   -2.86  [13C]H4
-	[13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
-	[13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
-	[14C][18O]2(g)  -19.93    -21.43   -1.50  [14C][18O]2
-	[14C]H4(g)      -28.04    -30.90   -2.86  [14C]H4
-	[14C]O2(g)      -14.56    -16.03   -1.47  [14C]O2
-	[14C]O[18O](g)  -16.94    -18.73   -1.79  [14C]O[18O]
-	[18O]2(g)       -69.56    -71.85   -2.29  [18O]2
-	C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
-	Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
-	Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
-	Ca[13C]O3(s)     -1.96      6.24    8.20  Ca[13C]O3
-	Ca[13C]O[18O]2(s)  -6.86      0.84    7.69  Ca[13C]O[18O]2
-	Ca[14C][18O]3(s) -21.09    -12.94    8.15  Ca[14C][18O]3
-	Ca[14C]O2[18O](s) -15.24     -7.54    7.70  Ca[14C]O2[18O]
-	Ca[14C]O3(s)    -13.03     -4.84    8.19  Ca[14C]O3
-	Ca[14C]O[18O]2(s) -17.93    -10.24    7.69  Ca[14C]O[18O]2
-	CaC[18O]3(s)     -8.07      0.09    8.16  CaC[18O]3
-	CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
-	CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
-	Calcite          -0.01     -8.49   -8.48  CaCO3
-	CH4(g)          -15.01    -17.87   -2.86  CH4
-	CO2(g)           -1.53     -3.00   -1.47  CO2
-	CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-	H2(g)            -9.81    -12.96   -3.15  H2
-	H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
-	H2O(g)           -1.51     -0.00    1.51  H2O
-	O2(g)           -63.56    -66.45   -2.89  O2
-	O[18O](g)       -66.26    -69.15   -2.89  O[18O]
-
-
-Reaction step 80.
-
-Using solution 1.	
-Using solid solution assemblage 1.	With [14C]
-Using reaction 1.	
-
-Reaction 1.	
-
-	 5.000e-004 moles of the following reaction have been added:
-
-	                 Relative
-	Reactant            moles
-
-	CaCO2[18O](s)        0.00608
-	CaCO[18O]2(s)        0.00001
-	CaC[18O]3(s)         0.00000
-	Ca[13C]O2[18O](s)      0.00007
-	Ca[13C]O3(s)         0.01101
-	Ca[13C]O[18O]2(s)      0.00000
-	Ca[13C][18O]3(s)      0.00000
-	Calcite              0.98283
-
-	                 Relative
-	Element             moles
-	C                    0.98893
-	Ca                   1.00000
-	O                    2.99384
-	[13C]                0.01108
-	[18O]                0.00618
-
-----------------------------------User print-----------------------------------
-
-Calcite added:            80  4.0000e-002  5.0000e-004 
-
---------------------------------Solid solutions--------------------------------
-
-
-Solid solution                Component        Moles  Delta moles   Mole fract
-
-Calcite                                    3.76e-002
-                                Calcite    3.69e-002    4.91e-004    9.83e-001
-                          CaCO2[18O](s)    2.27e-004    3.03e-006    6.05e-003
-                          CaCO[18O]2(s)    4.67e-007    6.21e-009    1.24e-005
-                           CaC[18O]3(s)    3.19e-010    4.25e-012    8.50e-009
-                           Ca[13C]O3(s)    4.13e-004    5.50e-006    1.10e-002
-                      Ca[13C]O2[18O](s)    2.54e-006    3.39e-008    6.77e-005
-                      Ca[13C]O[18O]2(s)    5.22e-009    6.96e-011    1.39e-007
-                       Ca[13C][18O]3(s)    3.57e-012    4.76e-014    9.51e-011
-                           Ca[14C]O3(s)    3.48e-015    6.32e-018    9.27e-014
-                      Ca[14C]O2[18O](s)    2.14e-017    3.89e-020    5.71e-016
-                      Ca[14C]O[18O]2(s)    4.40e-020    7.99e-023    1.17e-018
-                       Ca[14C][18O]3(s)    3.01e-023    5.47e-026    8.02e-022
-
---------------------------------Isotope Ratios---------------------------------
-
-            Isotope Ratio	       Ratio	    Input Units
-
-     R(18O)              	1.99520e-003	        -4.9851  permil    
-     R(13C)              	1.11460e-002	        -3.0605  permil    
-     R(14C)              	9.36910e-014	         7.9677  pmc       
-     R(18O) H2O(l)       	1.99520e-003	        -4.9867  permil    
-     R(18O) OH-          	1.92123e-003	        -41.874  permil    
-     R(18O) H3O+         	2.04134e-003	         18.021  permil    
-     R(13C) CO2(aq)      	1.10662e-002	        -10.195  permil    
-     R(14C) CO2(aq)      	9.23538e-014	          7.854  pmc       
-     R(18O) CO2(aq)      	2.07917e-003	         36.888  permil    
-     R(18O) HCO3-        	1.99520e-003	        -4.9867  permil    
-     R(13C) HCO3-        	1.11625e-002	         -1.584  permil    
-     R(14C) HCO3-        	9.39677e-014	         7.9912  pmc       
-     R(18O) CO3-2        	1.99520e-003	        -4.9867  permil    
-     R(13C) CO3-2        	1.11465e-002	        -3.0168  permil    
-     R(14C) CO3-2        	9.36982e-014	         7.9683  pmc       
-     R(13C) CH4(aq)      	1.10662e-002	        -10.195  permil    
-     R(14C) CH4(aq)      	9.23538e-014	          7.854  pmc       
-     R(18O) Calcite      	2.05264e-003	          23.66  permil    
-     R(13C) Calcite      	1.11846e-002	         0.3935  permil    
-     R(14C) Calcite      	9.43404e-014	         8.0229  pmc       
-
---------------------------------Isotope Alphas---------------------------------
-
-                                                              1000ln(Alpha)
-                                                         ----------------------
-     Isotope Ratio                   Solution alpha      Solution        25.0 C
-
-Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
-Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
-Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1   1.3323e-012             0
-Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
-Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1  -1.7102e-009             0
-Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
-Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
-Alpha 13C CH4(aq)/CO2(aq)                         1  -2.2204e-012             0
-Alpha 14C CH4(aq)/CO2(aq)                         1   5.7732e-012             0
-Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
-Alpha 13C Calcite/CO2(aq)                    1.0107        10.641        10.641
-Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	C                5.840e-003  5.823e-003
-	Ca               2.451e-003  2.444e-003
-	[13C]            6.509e-005  6.490e-005
-	[14C]            5.471e-016  5.455e-016
-	[18O]            1.109e-001  1.106e-001
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   6.989      Charge balance
-                                       pe  =  -2.090      Adjusted to redox equilibrium
-                        Activity of water  =   0.998
-                           Ionic strength  =  7.138e-003
-                       Mass of water (kg)  =  9.971e-001
-                 Total alkalinity (eq/kg)  =  4.902e-003
-                       Total CO2 (mol/kg)  =  5.840e-003
-                      Temperature (deg C)  =  25.00
-                  Electrical balance (eq)  = -2.219e-014
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =   9
-                                  Total H  = 1.110126e+002
-                                  Total O  = 5.540996e+001
-
-----------------------------Distribution of species----------------------------
-
-                                               Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
-
-   H3O+           1.111e-007  1.027e-007    -6.954    -6.989    -0.034     (0)  
-   OH-            1.063e-007  9.713e-008    -6.973    -7.013    -0.039     (0)  
-   H2O            5.556e+001  9.980e-001     1.745    -0.001     0.000     18.07
-C(-4)        1.618e-018
-   CH4            1.618e-018  1.621e-018   -17.791   -17.790     0.001     (0)  
-C(4)         5.840e-003
-   HCO3-          4.704e-003  4.303e-003    -2.328    -2.366    -0.039     (0)  
-   CO2            9.958e-004  9.974e-004    -3.002    -3.001     0.001     (0)  
-   CaHCO3+        9.932e-005  9.111e-005    -4.003    -4.040    -0.037     (0)  
-   HC[18O]O2-     9.384e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-     9.384e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   HCO2[18O]-     9.384e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   CaCO3          5.461e-006  5.470e-006    -5.263    -5.262     0.001     (0)  
-   CO[18O]        4.141e-006  4.148e-006    -5.383    -5.382     0.001     (0)  
-   CO3-2          2.801e-006  1.962e-006    -5.553    -5.707    -0.155     (0)  
-   CaHCO2[18O]+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaCO2[18O]     3.268e-008  3.274e-008    -7.486    -7.485     0.001     (0)  
-   HC[18O]O[18O]-  1.872e-008  1.713e-008    -7.728    -7.766    -0.039     (0)  
-   HCO[18O]2-     1.872e-008  1.713e-008    -7.728    -7.766    -0.039     (0)  
-   HC[18O]2O-     1.872e-008  1.713e-008    -7.728    -7.766    -0.039     (0)  
-   CO2[18O]-2     1.677e-008  1.175e-008    -7.776    -7.930    -0.155     (0)  
-Ca           2.451e-003
-   Ca+2           2.345e-003  1.659e-003    -2.630    -2.780    -0.150     (0)  
-   CaHCO3+        9.932e-005  9.111e-005    -4.003    -4.040    -0.037     (0)  
-   CaCO3          5.461e-006  5.470e-006    -5.263    -5.262     0.001     (0)  
-   CaH[13C]O3+    1.109e-006  1.017e-006    -5.955    -5.993    -0.037     (0)  
-   CaHCO2[18O]+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   Ca[13C]O3      6.087e-008  6.097e-008    -7.216    -7.215     0.001     (0)  
-   CaCO2[18O]     3.268e-008  3.274e-008    -7.486    -7.485     0.001     (0)  
-H(0)         2.265e-013
-   H2             1.132e-013  1.134e-013   -12.946   -12.945     0.001     (0)  
-O(0)         0.000e+000
-   O2             0.000e+000  0.000e+000   -66.492   -66.491     0.001     (0)  
-   O[18O]         0.000e+000  0.000e+000   -68.891   -68.890     0.001     (0)  
-[13C](-4)    1.791e-020
-   [13C]H4        1.791e-020  1.794e-020   -19.747   -19.746     0.001     (0)  
-[13C](4)     6.509e-005
-   H[13C]O3-      5.250e-005  4.803e-005    -4.280    -4.318    -0.039     (0)  
-   [13C]O2        1.102e-005  1.104e-005    -4.958    -4.957     0.001     (0)  
-   CaH[13C]O3+    1.109e-006  1.017e-006    -5.955    -5.993    -0.037     (0)  
-   H[13C][18O]O2-  1.048e-007  9.584e-008    -6.980    -7.018    -0.039     (0)  
-   H[13C]O[18O]O-  1.048e-007  9.584e-008    -6.980    -7.018    -0.039     (0)  
-   H[13C]O2[18O]-  1.048e-007  9.584e-008    -6.980    -7.018    -0.039     (0)  
-   Ca[13C]O3      6.087e-008  6.097e-008    -7.216    -7.215     0.001     (0)  
-   [13C]O[18O]    4.582e-008  4.590e-008    -7.339    -7.338     0.001     (0)  
-   [13C]O3-2      3.122e-008  2.187e-008    -7.506    -7.660    -0.155     (0)  
-   CaH[13C][18O]O2+  2.212e-009  2.029e-009    -8.655    -8.693    -0.037     (0)  
-   CaH[13C]O2[18O]+  2.212e-009  2.029e-009    -8.655    -8.693    -0.037     (0)  
-   CaH[13C]O[18O]O+  2.212e-009  2.029e-009    -8.655    -8.693    -0.037     (0)  
-   Ca[13C]O2[18O]  3.643e-010  3.649e-010    -9.439    -9.438     0.001     (0)  
-   H[13C][18O]O[18O]-  2.090e-010  1.912e-010    -9.680    -9.718    -0.039     (0)  
-   H[13C][18O]2O-  2.090e-010  1.912e-010    -9.680    -9.718    -0.039     (0)  
-   H[13C]O[18O]2-  2.090e-010  1.912e-010    -9.680    -9.718    -0.039     (0)  
-   [13C]O2[18O]-2  1.869e-010  1.309e-010    -9.728    -9.883    -0.155     (0)  
-[14C](-4)    1.495e-031
-   [14C]H4        1.495e-031  1.497e-031   -30.825   -30.825     0.001     (0)  
-[14C](4)     5.471e-016
-   H[14C]O3-      4.420e-016  4.044e-016   -15.355   -15.393    -0.039     (0)  
-   [14C]O2        9.197e-017  9.212e-017   -16.036   -16.036     0.001     (0)  
-   CaH[14C]O3+    9.333e-018  8.562e-018   -17.030   -17.067    -0.037     (0)  
-   H[14C][18O]O2-  8.818e-019  8.068e-019   -18.055   -18.093    -0.039     (0)  
-   H[14C]O[18O]O-  8.818e-019  8.068e-019   -18.055   -18.093    -0.039     (0)  
-   H[14C]O2[18O]-  8.818e-019  8.068e-019   -18.055   -18.093    -0.039     (0)  
-   Ca[14C]O3      5.116e-019  5.125e-019   -18.291   -18.290     0.001     (0)  
-   [14C]O[18O]    3.824e-019  3.831e-019   -18.417   -18.417     0.001     (0)  
-   [14C]O3-2      2.625e-019  1.839e-019   -18.581   -18.735    -0.155     (0)  
-   CaH[14C]O2[18O]+  1.862e-020  1.708e-020   -19.730   -19.767    -0.037     (0)  
-   CaH[14C][18O]O2+  1.862e-020  1.708e-020   -19.730   -19.767    -0.037     (0)  
-   CaH[14C]O[18O]O+  1.862e-020  1.708e-020   -19.730   -19.767    -0.037     (0)  
-   Ca[14C]O2[18O]  3.063e-021  3.068e-021   -20.514   -20.513     0.001     (0)  
-   H[14C]O[18O]2-  1.759e-021  1.610e-021   -20.755   -20.793    -0.039     (0)  
-   H[14C][18O]2O-  1.759e-021  1.610e-021   -20.755   -20.793    -0.039     (0)  
-   H[14C][18O]O[18O]-  1.759e-021  1.610e-021   -20.755   -20.793    -0.039     (0)  
-   [14C]O2[18O]-2  1.571e-021  1.101e-021   -20.804   -20.958    -0.155     (0)  
-[18O](-2)    1.109e-001
-   H2[18O]        1.108e-001  1.991e-003    -0.955    -2.701    -1.746     (0)  
-   HCO2[18O]-     9.384e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   HC[18O]O2-     9.384e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-     9.384e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   CO[18O]        4.141e-006  4.148e-006    -5.383    -5.382     0.001     (0)  
-   CaHCO2[18O]+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-[18O](0)     0.000e+000
-   O[18O]         0.000e+000  0.000e+000   -68.891   -68.890     0.001     (0)  
-   [18O]2         0.000e+000  0.000e+000   -71.892   -71.891     0.001     (0)  
-
-------------------------------Saturation indices-------------------------------
-
-	Phase               SI   log IAP   log K(298 K,   1 atm)
-
-	[13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
-	[13C]H4(g)      -16.89    -19.75   -2.86  [13C]H4
-	[13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
-	[13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
-	[14C][18O]2(g)  -19.93    -21.44   -1.50  [14C][18O]2
-	[14C]H4(g)      -27.96    -30.82   -2.86  [14C]H4
-	[14C]O2(g)      -14.57    -16.04   -1.47  [14C]O2
-	[14C]O[18O](g)  -16.95    -18.74   -1.79  [14C]O[18O]
-	[18O]2(g)       -69.60    -71.89   -2.29  [18O]2
-	C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
-	Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
-	Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
-	Ca[13C]O3(s)     -1.96      6.24    8.20  Ca[13C]O3
-	Ca[13C]O[18O]2(s)  -6.86      0.84    7.69  Ca[13C]O[18O]2
-	Ca[14C][18O]3(s) -21.10    -12.94    8.15  Ca[14C][18O]3
-	Ca[14C]O2[18O](s) -15.24     -7.54    7.70  Ca[14C]O2[18O]
-	Ca[14C]O3(s)    -13.03     -4.84    8.19  Ca[14C]O3
-	Ca[14C]O[18O]2(s) -17.93    -10.24    7.69  Ca[14C]O[18O]2
-	CaC[18O]3(s)     -8.07      0.09    8.16  CaC[18O]3
-	CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
-	CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
-	Calcite          -0.01     -8.49   -8.48  CaCO3
-	CH4(g)          -14.93    -17.79   -2.86  CH4
-	CO2(g)           -1.53     -3.00   -1.47  CO2
-	CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-	H2(g)            -9.80    -12.95   -3.15  H2
-	H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
-	H2O(g)           -1.51     -0.00    1.51  H2O
-	O2(g)           -63.60    -66.49   -2.89  O2
-	O[18O](g)       -66.30    -69.19   -2.89  O[18O]
-
-
-Reaction step 81.
-
-Using solution 1.	
-Using solid solution assemblage 1.	With [14C]
-Using reaction 1.	
-
-Reaction 1.	
-
-	 5.000e-004 moles of the following reaction have been added:
-
-	                 Relative
-	Reactant            moles
-
-	CaCO2[18O](s)        0.00608
-	CaCO[18O]2(s)        0.00001
-	CaC[18O]3(s)         0.00000
-	Ca[13C]O2[18O](s)      0.00007
-	Ca[13C]O3(s)         0.01101
-	Ca[13C]O[18O]2(s)      0.00000
-	Ca[13C][18O]3(s)      0.00000
-	Calcite              0.98283
-
-	                 Relative
-	Element             moles
-	C                    0.98893
-	Ca                   1.00000
-	O                    2.99384
-	[13C]                0.01108
-	[18O]                0.00618
-
-----------------------------------User print-----------------------------------
-
-Calcite added:            81  4.0500e-002  5.0000e-004 
-
---------------------------------Solid solutions--------------------------------
-
-
-Solid solution                Component        Moles  Delta moles   Mole fract
-
-Calcite                                    3.81e-002
-                                Calcite    3.74e-002    4.91e-004    9.83e-001
-                          CaCO2[18O](s)    2.30e-004    3.03e-006    6.05e-003
-                          CaCO[18O]2(s)    4.73e-007    6.21e-009    1.24e-005
-                           CaC[18O]3(s)    3.23e-010    4.25e-012    8.50e-009
-                           Ca[13C]O3(s)    4.18e-004    5.50e-006    1.10e-002
-                      Ca[13C]O2[18O](s)    2.58e-006    3.39e-008    6.77e-005
-                      Ca[13C]O[18O]2(s)    5.29e-009    6.96e-011    1.39e-007
-                       Ca[13C][18O]3(s)    3.62e-012    4.76e-014    9.51e-011
-                           Ca[14C]O3(s)    3.49e-015    6.17e-018    9.17e-014
-                      Ca[14C]O2[18O](s)    2.15e-017    3.80e-020    5.64e-016
-                      Ca[14C]O[18O]2(s)    4.41e-020    7.81e-023    1.16e-018
-                       Ca[14C][18O]3(s)    3.02e-023    5.34e-026    7.93e-022
-
---------------------------------Isotope Ratios---------------------------------
-
-            Isotope Ratio	       Ratio	    Input Units
-
-     R(18O)              	1.99520e-003	         -4.985  permil    
-     R(13C)              	1.11462e-002	        -3.0415  permil    
-     R(14C)              	9.26240e-014	         7.8769  pmc       
-     R(18O) H2O(l)       	1.99520e-003	        -4.9865  permil    
-     R(18O) OH-          	1.92123e-003	        -41.874  permil    
-     R(18O) H3O+         	2.04134e-003	         18.021  permil    
-     R(13C) CO2(aq)      	1.10664e-002	        -10.176  permil    
-     R(14C) CO2(aq)      	9.13021e-014	         7.7645  pmc       
-     R(18O) CO2(aq)      	2.07917e-003	         36.888  permil    
-     R(18O) HCO3-        	1.99520e-003	        -4.9865  permil    
-     R(13C) HCO3-        	1.11627e-002	         -1.565  permil    
-     R(14C) HCO3-        	9.28976e-014	         7.9002  pmc       
-     R(18O) CO3-2        	1.99520e-003	        -4.9865  permil    
-     R(13C) CO3-2        	1.11467e-002	        -2.9978  permil    
-     R(14C) CO3-2        	9.26312e-014	         7.8776  pmc       
-     R(13C) CH4(aq)      	1.10664e-002	        -10.176  permil    
-     R(14C) CH4(aq)      	9.13021e-014	         7.7645  pmc       
-     R(18O) Calcite      	2.05264e-003	          23.66  permil    
-     R(13C) Calcite      	1.11848e-002	         0.4126  permil    
-     R(14C) Calcite      	9.32660e-014	         7.9315  pmc       
-
---------------------------------Isotope Alphas---------------------------------
-
-                                                              1000ln(Alpha)
-                                                         ----------------------
-     Isotope Ratio                   Solution alpha      Solution        25.0 C
-
-Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
-Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
-Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1   4.4409e-013             0
-Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
-Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1  -1.6253e-009             0
-Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
-Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
-Alpha 13C CH4(aq)/CO2(aq)                         1   3.5527e-012             0
-Alpha 14C CH4(aq)/CO2(aq)                         1   -9.992e-013             0
-Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
-Alpha 13C Calcite/CO2(aq)                    1.0107        10.641        10.641
-Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	C                5.840e-003  5.823e-003
-	Ca               2.451e-003  2.444e-003
-	[13C]            6.509e-005  6.490e-005
-	[14C]            5.409e-016  5.393e-016
-	[18O]            1.109e-001  1.106e-001
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   6.989      Charge balance
-                                       pe  =  -1.980      Adjusted to redox equilibrium
-                        Activity of water  =   0.998
-                           Ionic strength  =  7.138e-003
-                       Mass of water (kg)  =  9.971e-001
-                 Total alkalinity (eq/kg)  =  4.902e-003
-                       Total CO2 (mol/kg)  =  5.840e-003
-                      Temperature (deg C)  =  25.00
-                  Electrical balance (eq)  = -2.216e-014
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =   9
-                                  Total H  = 1.110126e+002
-                                  Total O  = 5.540996e+001
-
-----------------------------Distribution of species----------------------------
-
-                                               Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
-
-   H3O+           1.111e-007  1.027e-007    -6.954    -6.989    -0.034     (0)  
-   OH-            1.063e-007  9.713e-008    -6.973    -7.013    -0.039     (0)  
-   H2O            5.556e+001  9.980e-001     1.745    -0.001     0.000     18.07
-C(-4)        2.146e-019
-   CH4            2.146e-019  2.150e-019   -18.668   -18.668     0.001     (0)  
-C(4)         5.840e-003
-   HCO3-          4.703e-003  4.303e-003    -2.328    -2.366    -0.039     (0)  
-   CO2            9.958e-004  9.974e-004    -3.002    -3.001     0.001     (0)  
-   CaHCO3+        9.932e-005  9.111e-005    -4.003    -4.040    -0.037     (0)  
-   HCO[18O]O-     9.384e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   HCO2[18O]-     9.384e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   HC[18O]O2-     9.384e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   CaCO3          5.461e-006  5.470e-006    -5.263    -5.262     0.001     (0)  
-   CO[18O]        4.141e-006  4.148e-006    -5.383    -5.382     0.001     (0)  
-   CO3-2          2.801e-006  1.962e-006    -5.553    -5.707    -0.155     (0)  
-   CaHCO2[18O]+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaCO2[18O]     3.268e-008  3.274e-008    -7.486    -7.485     0.001     (0)  
-   HC[18O]O[18O]-  1.872e-008  1.713e-008    -7.728    -7.766    -0.039     (0)  
-   HCO[18O]2-     1.872e-008  1.713e-008    -7.728    -7.766    -0.039     (0)  
-   HC[18O]2O-     1.872e-008  1.713e-008    -7.728    -7.766    -0.039     (0)  
-   CO2[18O]-2     1.677e-008  1.175e-008    -7.776    -7.930    -0.155     (0)  
-Ca           2.451e-003
-   Ca+2           2.345e-003  1.659e-003    -2.630    -2.780    -0.150     (0)  
-   CaHCO3+        9.932e-005  9.111e-005    -4.003    -4.040    -0.037     (0)  
-   CaCO3          5.461e-006  5.470e-006    -5.263    -5.262     0.001     (0)  
-   CaH[13C]O3+    1.109e-006  1.017e-006    -5.955    -5.993    -0.037     (0)  
-   CaHCO2[18O]+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   Ca[13C]O3      6.087e-008  6.097e-008    -7.216    -7.215     0.001     (0)  
-   CaCO2[18O]     3.268e-008  3.274e-008    -7.486    -7.485     0.001     (0)  
-H(0)         1.367e-013
-   H2             6.834e-014  6.845e-014   -13.165   -13.165     0.001     (0)  
-O(0)         0.000e+000
-   O2             0.000e+000  0.000e+000   -66.053   -66.052     0.001     (0)  
-   O[18O]         0.000e+000  0.000e+000   -68.452   -68.451     0.001     (0)  
-[13C](-4)    2.375e-021
-   [13C]H4        2.375e-021  2.379e-021   -20.624   -20.624     0.001     (0)  
-[13C](4)     6.509e-005
-   H[13C]O3-      5.250e-005  4.803e-005    -4.280    -4.318    -0.039     (0)  
-   [13C]O2        1.102e-005  1.104e-005    -4.958    -4.957     0.001     (0)  
-   CaH[13C]O3+    1.109e-006  1.017e-006    -5.955    -5.993    -0.037     (0)  
-   H[13C]O[18O]O-  1.048e-007  9.584e-008    -6.980    -7.018    -0.039     (0)  
-   H[13C]O2[18O]-  1.048e-007  9.584e-008    -6.980    -7.018    -0.039     (0)  
-   H[13C][18O]O2-  1.048e-007  9.584e-008    -6.980    -7.018    -0.039     (0)  
-   Ca[13C]O3      6.087e-008  6.097e-008    -7.216    -7.215     0.001     (0)  
-   [13C]O[18O]    4.582e-008  4.590e-008    -7.339    -7.338     0.001     (0)  
-   [13C]O3-2      3.122e-008  2.187e-008    -7.506    -7.660    -0.155     (0)  
-   CaH[13C]O2[18O]+  2.212e-009  2.029e-009    -8.655    -8.693    -0.037     (0)  
-   CaH[13C]O[18O]O+  2.212e-009  2.029e-009    -8.655    -8.693    -0.037     (0)  
-   CaH[13C][18O]O2+  2.212e-009  2.029e-009    -8.655    -8.693    -0.037     (0)  
-   Ca[13C]O2[18O]  3.643e-010  3.649e-010    -9.439    -9.438     0.001     (0)  
-   H[13C][18O]O[18O]-  2.090e-010  1.912e-010    -9.680    -9.718    -0.039     (0)  
-   H[13C][18O]2O-  2.090e-010  1.912e-010    -9.680    -9.718    -0.039     (0)  
-   H[13C]O[18O]2-  2.090e-010  1.912e-010    -9.680    -9.718    -0.039     (0)  
-   [13C]O2[18O]-2  1.869e-010  1.309e-010    -9.728    -9.883    -0.155     (0)  
-[14C](-4)    1.960e-032
-   [14C]H4        1.960e-032  1.963e-032   -31.708   -31.707     0.001     (0)  
-[14C](4)     5.409e-016
-   H[14C]O3-      4.369e-016  3.997e-016   -15.360   -15.398    -0.039     (0)  
-   [14C]O2        9.092e-017  9.107e-017   -16.041   -16.041     0.001     (0)  
-   CaH[14C]O3+    9.227e-018  8.464e-018   -17.035   -17.072    -0.037     (0)  
-   H[14C][18O]O2-  8.718e-019  7.976e-019   -18.060   -18.098    -0.039     (0)  
-   H[14C]O[18O]O-  8.718e-019  7.976e-019   -18.060   -18.098    -0.039     (0)  
-   H[14C]O2[18O]-  8.718e-019  7.976e-019   -18.060   -18.098    -0.039     (0)  
-   Ca[14C]O3      5.058e-019  5.067e-019   -18.296   -18.295     0.001     (0)  
-   [14C]O[18O]    3.781e-019  3.787e-019   -18.422   -18.422     0.001     (0)  
-   [14C]O3-2      2.595e-019  1.818e-019   -18.586   -18.740    -0.155     (0)  
-   CaH[14C]O2[18O]+  1.841e-020  1.689e-020   -19.735   -19.772    -0.037     (0)  
-   CaH[14C][18O]O2+  1.841e-020  1.689e-020   -19.735   -19.772    -0.037     (0)  
-   CaH[14C]O[18O]O+  1.841e-020  1.689e-020   -19.735   -19.772    -0.037     (0)  
-   Ca[14C]O2[18O]  3.028e-021  3.033e-021   -20.519   -20.518     0.001     (0)  
-   H[14C][18O]2O-  1.739e-021  1.591e-021   -20.760   -20.798    -0.039     (0)  
-   H[14C][18O]O[18O]-  1.739e-021  1.591e-021   -20.760   -20.798    -0.039     (0)  
-   H[14C]O[18O]2-  1.739e-021  1.591e-021   -20.760   -20.798    -0.039     (0)  
-   [14C]O2[18O]-2  1.553e-021  1.088e-021   -20.809   -20.963    -0.155     (0)  
-[18O](-2)    1.109e-001
-   H2[18O]        1.108e-001  1.991e-003    -0.955    -2.701    -1.746     (0)  
-   HCO2[18O]-     9.384e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   HC[18O]O2-     9.384e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-     9.384e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   CO[18O]        4.141e-006  4.148e-006    -5.383    -5.382     0.001     (0)  
-   CaHCO2[18O]+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-[18O](0)     0.000e+000
-   O[18O]         0.000e+000  0.000e+000   -68.452   -68.451     0.001     (0)  
-   [18O]2         0.000e+000  0.000e+000   -71.453   -71.453     0.001     (0)  
-
-------------------------------Saturation indices-------------------------------
-
-	Phase               SI   log IAP   log K(298 K,   1 atm)
-
-	[13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
-	[13C]H4(g)      -17.76    -20.62   -2.86  [13C]H4
-	[13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
-	[13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
-	[14C][18O]2(g)  -19.94    -21.44   -1.50  [14C][18O]2
-	[14C]H4(g)      -28.85    -31.71   -2.86  [14C]H4
-	[14C]O2(g)      -14.57    -16.04   -1.47  [14C]O2
-	[14C]O[18O](g)  -16.95    -18.74   -1.79  [14C]O[18O]
-	[18O]2(g)       -69.16    -71.45   -2.29  [18O]2
-	C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
-	Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
-	Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
-	Ca[13C]O3(s)     -1.96      6.24    8.20  Ca[13C]O3
-	Ca[13C]O[18O]2(s)  -6.86      0.84    7.69  Ca[13C]O[18O]2
-	Ca[14C][18O]3(s) -21.10    -12.95    8.15  Ca[14C][18O]3
-	Ca[14C]O2[18O](s) -15.25     -7.55    7.70  Ca[14C]O2[18O]
-	Ca[14C]O3(s)    -13.04     -4.85    8.19  Ca[14C]O3
-	Ca[14C]O[18O]2(s) -17.94    -10.25    7.69  Ca[14C]O[18O]2
-	CaC[18O]3(s)     -8.07      0.09    8.16  CaC[18O]3
-	CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
-	CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
-	Calcite          -0.01     -8.49   -8.48  CaCO3
-	CH4(g)          -15.81    -18.67   -2.86  CH4
-	CO2(g)           -1.53     -3.00   -1.47  CO2
-	CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-	H2(g)           -10.01    -13.16   -3.15  H2
-	H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
-	H2O(g)           -1.51     -0.00    1.51  H2O
-	O2(g)           -63.16    -66.05   -2.89  O2
-	O[18O](g)       -65.86    -68.75   -2.89  O[18O]
-
-
-Reaction step 82.
-
-Using solution 1.	
-Using solid solution assemblage 1.	With [14C]
-Using reaction 1.	
-
-Reaction 1.	
-
-	 5.000e-004 moles of the following reaction have been added:
-
-	                 Relative
-	Reactant            moles
-
-	CaCO2[18O](s)        0.00608
-	CaCO[18O]2(s)        0.00001
-	CaC[18O]3(s)         0.00000
-	Ca[13C]O2[18O](s)      0.00007
-	Ca[13C]O3(s)         0.01101
-	Ca[13C]O[18O]2(s)      0.00000
-	Ca[13C][18O]3(s)      0.00000
-	Calcite              0.98283
-
-	                 Relative
-	Element             moles
-	C                    0.98893
-	Ca                   1.00000
-	O                    2.99384
-	[13C]                0.01108
-	[18O]                0.00618
-
-----------------------------------User print-----------------------------------
-
-Calcite added:            82  4.1000e-002  5.0000e-004 
-
---------------------------------Solid solutions--------------------------------
-
-
-Solid solution                Component        Moles  Delta moles   Mole fract
-
-Calcite                                    3.86e-002
-                                Calcite    3.79e-002    4.91e-004    9.83e-001
-                          CaCO2[18O](s)    2.33e-004    3.03e-006    6.05e-003
-                          CaCO[18O]2(s)    4.79e-007    6.21e-009    1.24e-005
-                           CaC[18O]3(s)    3.28e-010    4.25e-012    8.50e-009
-                           Ca[13C]O3(s)    4.24e-004    5.50e-006    1.10e-002
-                      Ca[13C]O2[18O](s)    2.61e-006    3.39e-008    6.77e-005
-                      Ca[13C]O[18O]2(s)    5.36e-009    6.96e-011    1.39e-007
-                       Ca[13C][18O]3(s)    3.67e-012    4.76e-014    9.51e-011
-                           Ca[14C]O3(s)    3.49e-015    6.04e-018    9.06e-014
-                      Ca[14C]O2[18O](s)    2.15e-017    3.72e-020    5.58e-016
-                      Ca[14C]O[18O]2(s)    4.42e-020    7.63e-023    1.15e-018
-                       Ca[14C][18O]3(s)    3.02e-023    5.22e-026    7.84e-022
-
---------------------------------Isotope Ratios---------------------------------
-
-            Isotope Ratio	       Ratio	    Input Units
-
-     R(18O)              	1.99520e-003	        -4.9849  permil    
-     R(13C)              	1.11464e-002	        -3.0229  permil    
-     R(14C)              	9.15811e-014	         7.7882  pmc       
-     R(18O) H2O(l)       	1.99520e-003	        -4.9864  permil    
-     R(18O) OH-          	1.92123e-003	        -41.874  permil    
-     R(18O) H3O+         	2.04134e-003	         18.022  permil    
-     R(13C) CO2(aq)      	1.10666e-002	        -10.158  permil    
-     R(14C) CO2(aq)      	9.02740e-014	         7.6771  pmc       
-     R(18O) CO2(aq)      	2.07917e-003	         36.888  permil    
-     R(18O) HCO3-        	1.99520e-003	        -4.9864  permil    
-     R(13C) HCO3-        	1.11629e-002	        -1.5463  permil    
-     R(14C) HCO3-        	9.18516e-014	         7.8113  pmc       
-     R(18O) CO3-2        	1.99520e-003	        -4.9864  permil    
-     R(13C) CO3-2        	1.11469e-002	        -2.9792  permil    
-     R(14C) CO3-2        	9.15881e-014	         7.7888  pmc       
-     R(13C) CH4(aq)      	1.10666e-002	        -10.158  permil    
-     R(14C) CH4(aq)      	9.02740e-014	         7.6771  pmc       
-     R(18O) Calcite      	2.05264e-003	          23.66  permil    
-     R(13C) Calcite      	1.11850e-002	        0.43128  permil    
-     R(14C) Calcite      	9.22158e-014	         7.8422  pmc       
-
---------------------------------Isotope Alphas---------------------------------
-
-                                                              1000ln(Alpha)
-                                                         ----------------------
-     Isotope Ratio                   Solution alpha      Solution        25.0 C
-
-Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
-Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
-Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1  -6.6613e-013             0
-Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
-Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1  -1.6521e-009             0
-Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
-Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
-Alpha 13C CH4(aq)/CO2(aq)                         1   1.9984e-012             0
-Alpha 14C CH4(aq)/CO2(aq)                         1  -1.7764e-012             0
-Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
-Alpha 13C Calcite/CO2(aq)                    1.0107        10.641        10.641
-Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	C                5.840e-003  5.823e-003
-	Ca               2.451e-003  2.444e-003
-	[13C]            6.509e-005  6.490e-005
-	[14C]            5.348e-016  5.333e-016
-	[18O]            1.109e-001  1.106e-001
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   6.989      Charge balance
-                                       pe  =  -1.896      Adjusted to redox equilibrium
-                        Activity of water  =   0.998
-                           Ionic strength  =  7.138e-003
-                       Mass of water (kg)  =  9.971e-001
-                 Total alkalinity (eq/kg)  =  4.902e-003
-                       Total CO2 (mol/kg)  =  5.840e-003
-                      Temperature (deg C)  =  25.00
-                  Electrical balance (eq)  = -2.216e-014
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =   9
-                                  Total H  = 1.110126e+002
-                                  Total O  = 5.540996e+001
-
-----------------------------Distribution of species----------------------------
-
-                                               Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
-
-   H3O+           1.111e-007  1.027e-007    -6.954    -6.989    -0.034     (0)  
-   OH-            1.063e-007  9.713e-008    -6.973    -7.013    -0.039     (0)  
-   H2O            5.556e+001  9.980e-001     1.745    -0.001     0.000     18.07
-C(-4)        4.540e-020
-   CH4            4.540e-020  4.548e-020   -19.343   -19.342     0.001     (0)  
-C(4)         5.840e-003
-   HCO3-          4.703e-003  4.303e-003    -2.328    -2.366    -0.039     (0)  
-   CO2            9.958e-004  9.974e-004    -3.002    -3.001     0.001     (0)  
-   CaHCO3+        9.932e-005  9.111e-005    -4.003    -4.040    -0.037     (0)  
-   HCO2[18O]-     9.384e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   HC[18O]O2-     9.384e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-     9.384e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   CaCO3          5.461e-006  5.470e-006    -5.263    -5.262     0.001     (0)  
-   CO[18O]        4.141e-006  4.148e-006    -5.383    -5.382     0.001     (0)  
-   CO3-2          2.801e-006  1.962e-006    -5.553    -5.707    -0.155     (0)  
-   CaHCO2[18O]+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaCO2[18O]     3.268e-008  3.274e-008    -7.486    -7.485     0.001     (0)  
-   HC[18O]O[18O]-  1.872e-008  1.713e-008    -7.728    -7.766    -0.039     (0)  
-   HCO[18O]2-     1.872e-008  1.713e-008    -7.728    -7.766    -0.039     (0)  
-   HC[18O]2O-     1.872e-008  1.713e-008    -7.728    -7.766    -0.039     (0)  
-   CO2[18O]-2     1.677e-008  1.175e-008    -7.776    -7.930    -0.155     (0)  
-Ca           2.451e-003
-   Ca+2           2.345e-003  1.659e-003    -2.630    -2.780    -0.150     (0)  
-   CaHCO3+        9.932e-005  9.111e-005    -4.003    -4.040    -0.037     (0)  
-   CaCO3          5.461e-006  5.470e-006    -5.263    -5.262     0.001     (0)  
-   CaH[13C]O3+    1.109e-006  1.017e-006    -5.955    -5.993    -0.037     (0)  
-   CaHCO2[18O]+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   Ca[13C]O3      6.087e-008  6.097e-008    -7.216    -7.215     0.001     (0)  
-   CaCO2[18O]     3.268e-008  3.274e-008    -7.486    -7.485     0.001     (0)  
-H(0)         9.269e-014
-   H2             4.635e-014  4.642e-014   -13.334   -13.333     0.001     (0)  
-O(0)         0.000e+000
-   O2             0.000e+000  0.000e+000   -65.716   -65.715     0.001     (0)  
-   O[18O]         0.000e+000  0.000e+000   -68.115   -68.114     0.001     (0)  
-[13C](-4)    5.025e-022
-   [13C]H4        5.025e-022  5.033e-022   -21.299   -21.298     0.001     (0)  
-[13C](4)     6.509e-005
-   H[13C]O3-      5.250e-005  4.804e-005    -4.280    -4.318    -0.039     (0)  
-   [13C]O2        1.102e-005  1.104e-005    -4.958    -4.957     0.001     (0)  
-   CaH[13C]O3+    1.109e-006  1.017e-006    -5.955    -5.993    -0.037     (0)  
-   H[13C]O2[18O]-  1.048e-007  9.584e-008    -6.980    -7.018    -0.039     (0)  
-   H[13C][18O]O2-  1.048e-007  9.584e-008    -6.980    -7.018    -0.039     (0)  
-   H[13C]O[18O]O-  1.048e-007  9.584e-008    -6.980    -7.018    -0.039     (0)  
-   Ca[13C]O3      6.087e-008  6.097e-008    -7.216    -7.215     0.001     (0)  
-   [13C]O[18O]    4.583e-008  4.590e-008    -7.339    -7.338     0.001     (0)  
-   [13C]O3-2      3.122e-008  2.187e-008    -7.506    -7.660    -0.155     (0)  
-   CaH[13C]O[18O]O+  2.212e-009  2.029e-009    -8.655    -8.693    -0.037     (0)  
-   CaH[13C][18O]O2+  2.212e-009  2.029e-009    -8.655    -8.693    -0.037     (0)  
-   CaH[13C]O2[18O]+  2.212e-009  2.029e-009    -8.655    -8.693    -0.037     (0)  
-   Ca[13C]O2[18O]  3.643e-010  3.649e-010    -9.439    -9.438     0.001     (0)  
-   H[13C][18O]O[18O]-  2.090e-010  1.912e-010    -9.680    -9.718    -0.039     (0)  
-   H[13C][18O]2O-  2.090e-010  1.912e-010    -9.680    -9.718    -0.039     (0)  
-   H[13C]O[18O]2-  2.090e-010  1.912e-010    -9.680    -9.718    -0.039     (0)  
-   [13C]O2[18O]-2  1.869e-010  1.309e-010    -9.728    -9.883    -0.155     (0)  
-[14C](-4)    4.099e-033
-   [14C]H4        4.099e-033  4.105e-033   -32.387   -32.387     0.001     (0)  
-[14C](4)     5.348e-016
-   H[14C]O3-      4.320e-016  3.952e-016   -15.364   -15.403    -0.039     (0)  
-   [14C]O2        8.990e-017  9.004e-017   -16.046   -16.046     0.001     (0)  
-   CaH[14C]O3+    9.123e-018  8.369e-018   -17.040   -17.077    -0.037     (0)  
-   H[14C][18O]O2-  8.620e-019  7.886e-019   -18.065   -18.103    -0.039     (0)  
-   H[14C]O[18O]O-  8.620e-019  7.886e-019   -18.065   -18.103    -0.039     (0)  
-   H[14C]O2[18O]-  8.620e-019  7.886e-019   -18.065   -18.103    -0.039     (0)  
-   Ca[14C]O3      5.001e-019  5.009e-019   -18.301   -18.300     0.001     (0)  
-   [14C]O[18O]    3.738e-019  3.744e-019   -18.427   -18.427     0.001     (0)  
-   [14C]O3-2      2.566e-019  1.797e-019   -18.591   -18.745    -0.155     (0)  
-   CaH[14C]O2[18O]+  1.820e-020  1.670e-020   -19.740   -19.777    -0.037     (0)  
-   CaH[14C][18O]O2+  1.820e-020  1.670e-020   -19.740   -19.777    -0.037     (0)  
-   CaH[14C]O[18O]O+  1.820e-020  1.670e-020   -19.740   -19.777    -0.037     (0)  
-   Ca[14C]O2[18O]  2.994e-021  2.998e-021   -20.524   -20.523     0.001     (0)  
-   H[14C][18O]O[18O]-  1.720e-021  1.573e-021   -20.765   -20.803    -0.039     (0)  
-   H[14C]O[18O]2-  1.720e-021  1.573e-021   -20.765   -20.803    -0.039     (0)  
-   H[14C][18O]2O-  1.720e-021  1.573e-021   -20.765   -20.803    -0.039     (0)  
-   [14C]O2[18O]-2  1.536e-021  1.076e-021   -20.814   -20.968    -0.155     (0)  
-[18O](-2)    1.109e-001
-   H2[18O]        1.108e-001  1.991e-003    -0.955    -2.701    -1.746     (0)  
-   HCO2[18O]-     9.384e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   HC[18O]O2-     9.384e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-     9.384e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   CO[18O]        4.141e-006  4.148e-006    -5.383    -5.382     0.001     (0)  
-   CaHCO2[18O]+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-[18O](0)     0.000e+000
-   O[18O]         0.000e+000  0.000e+000   -68.115   -68.114     0.001     (0)  
-   [18O]2         0.000e+000  0.000e+000   -71.116   -71.115     0.001     (0)  
-
-------------------------------Saturation indices-------------------------------
-
-	Phase               SI   log IAP   log K(298 K,   1 atm)
-
-	[13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
-	[13C]H4(g)      -18.44    -21.30   -2.86  [13C]H4
-	[13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
-	[13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
-	[14C][18O]2(g)  -19.94    -21.45   -1.50  [14C][18O]2
-	[14C]H4(g)      -29.53    -32.39   -2.86  [14C]H4
-	[14C]O2(g)      -14.58    -16.05   -1.47  [14C]O2
-	[14C]O[18O](g)  -16.96    -18.75   -1.79  [14C]O[18O]
-	[18O]2(g)       -68.82    -71.12   -2.29  [18O]2
-	C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
-	Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
-	Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
-	Ca[13C]O3(s)     -1.96      6.24    8.20  Ca[13C]O3
-	Ca[13C]O[18O]2(s)  -6.86      0.84    7.69  Ca[13C]O[18O]2
-	Ca[14C][18O]3(s) -21.11    -12.95    8.15  Ca[14C][18O]3
-	Ca[14C]O2[18O](s) -15.25     -7.55    7.70  Ca[14C]O2[18O]
-	Ca[14C]O3(s)    -13.04     -4.85    8.19  Ca[14C]O3
-	Ca[14C]O[18O]2(s) -17.94    -10.25    7.69  Ca[14C]O[18O]2
-	CaC[18O]3(s)     -8.07      0.09    8.16  CaC[18O]3
-	CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
-	CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
-	Calcite          -0.01     -8.49   -8.48  CaCO3
-	CH4(g)          -16.48    -19.34   -2.86  CH4
-	CO2(g)           -1.53     -3.00   -1.47  CO2
-	CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-	H2(g)           -10.18    -13.33   -3.15  H2
-	H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
-	H2O(g)           -1.51     -0.00    1.51  H2O
-	O2(g)           -62.82    -65.72   -2.89  O2
-	O[18O](g)       -65.52    -68.42   -2.89  O[18O]
-
-
-Reaction step 83.
-
-Using solution 1.	
-Using solid solution assemblage 1.	With [14C]
-Using reaction 1.	
-
-Reaction 1.	
-
-	 5.000e-004 moles of the following reaction have been added:
-
-	                 Relative
-	Reactant            moles
-
-	CaCO2[18O](s)        0.00608
-	CaCO[18O]2(s)        0.00001
-	CaC[18O]3(s)         0.00000
-	Ca[13C]O2[18O](s)      0.00007
-	Ca[13C]O3(s)         0.01101
-	Ca[13C]O[18O]2(s)      0.00000
-	Ca[13C][18O]3(s)      0.00000
-	Calcite              0.98283
-
-	                 Relative
-	Element             moles
-	C                    0.98893
-	Ca                   1.00000
-	O                    2.99384
-	[13C]                0.01108
-	[18O]                0.00618
-
-----------------------------------User print-----------------------------------
-
-Calcite added:            83  4.1500e-002  5.0000e-004 
-
---------------------------------Solid solutions--------------------------------
-
-
-Solid solution                Component        Moles  Delta moles   Mole fract
-
-Calcite                                    3.91e-002
-                                Calcite    3.84e-002    4.91e-004    9.83e-001
-                          CaCO2[18O](s)    2.36e-004    3.03e-006    6.05e-003
-                          CaCO[18O]2(s)    4.85e-007    6.21e-009    1.24e-005
-                           CaC[18O]3(s)    3.32e-010    4.25e-012    8.50e-009
-                           Ca[13C]O3(s)    4.29e-004    5.50e-006    1.10e-002
-                      Ca[13C]O2[18O](s)    2.64e-006    3.39e-008    6.77e-005
-                      Ca[13C]O[18O]2(s)    5.43e-009    6.96e-011    1.39e-007
-                       Ca[13C][18O]3(s)    3.71e-012    4.76e-014    9.51e-011
-                           Ca[14C]O3(s)    3.50e-015    5.90e-018    8.96e-014
-                      Ca[14C]O2[18O](s)    2.16e-017    3.63e-020    5.52e-016
-                      Ca[14C]O[18O]2(s)    4.42e-020    7.46e-023    1.13e-018
-                       Ca[14C][18O]3(s)    3.03e-023    5.11e-026    7.75e-022
-
---------------------------------Isotope Ratios---------------------------------
-
-            Isotope Ratio	       Ratio	    Input Units
-
-     R(18O)              	1.99520e-003	        -4.9847  permil    
-     R(13C)              	1.11466e-002	        -3.0047  permil    
-     R(14C)              	9.05613e-014	         7.7015  pmc       
-     R(18O) H2O(l)       	1.99520e-003	        -4.9862  permil    
-     R(18O) OH-          	1.92123e-003	        -41.874  permil    
-     R(18O) H3O+         	2.04134e-003	         18.022  permil    
-     R(13C) CO2(aq)      	1.10668e-002	         -10.14  permil    
-     R(14C) CO2(aq)      	8.92688e-014	         7.5916  pmc       
-     R(18O) CO2(aq)      	2.07917e-003	         36.888  permil    
-     R(18O) HCO3-        	1.99520e-003	        -4.9862  permil    
-     R(13C) HCO3-        	1.11631e-002	        -1.5281  permil    
-     R(14C) HCO3-        	9.08288e-014	         7.7243  pmc       
-     R(18O) CO3-2        	1.99520e-003	        -4.9862  permil    
-     R(13C) CO3-2        	1.11471e-002	         -2.961  permil    
-     R(14C) CO3-2        	9.05683e-014	         7.7021  pmc       
-     R(13C) CH4(aq)      	1.10668e-002	         -10.14  permil    
-     R(14C) CH4(aq)      	8.92688e-014	         7.5916  pmc       
-     R(18O) Calcite      	2.05264e-003	          23.66  permil    
-     R(13C) Calcite      	1.11852e-002	        0.44954  permil    
-     R(14C) Calcite      	9.11890e-014	         7.7549  pmc       
-
---------------------------------Isotope Alphas---------------------------------
-
-                                                              1000ln(Alpha)
-                                                         ----------------------
-     Isotope Ratio                   Solution alpha      Solution        25.0 C
-
-Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
-Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
-Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1  -6.1062e-012             0
-Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
-Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1   -1.575e-009             0
-Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
-Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
-Alpha 13C CH4(aq)/CO2(aq)                         1  -9.2149e-012             0
-Alpha 14C CH4(aq)/CO2(aq)                         1   1.1546e-011             0
-Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
-Alpha 13C Calcite/CO2(aq)                    1.0107        10.641        10.641
-Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	C                5.840e-003  5.823e-003
-	Ca               2.451e-003  2.444e-003
-	[13C]            6.509e-005  6.490e-005
-	[14C]            5.289e-016  5.273e-016
-	[18O]            1.109e-001  1.106e-001
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   6.989      Charge balance
-                                       pe  =  -1.872      Adjusted to redox equilibrium
-                        Activity of water  =   0.998
-                           Ionic strength  =  7.138e-003
-                       Mass of water (kg)  =  9.971e-001
-                 Total alkalinity (eq/kg)  =  4.902e-003
-                       Total CO2 (mol/kg)  =  5.840e-003
-                      Temperature (deg C)  =  25.00
-                  Electrical balance (eq)  = -2.218e-014
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =   9
-                                  Total H  = 1.110126e+002
-                                  Total O  = 5.540996e+001
-
-----------------------------Distribution of species----------------------------
-
-                                               Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
-
-   H3O+           1.111e-007  1.027e-007    -6.954    -6.989    -0.034     (0)  
-   OH-            1.063e-007  9.713e-008    -6.973    -7.013    -0.039     (0)  
-   H2O            5.556e+001  9.980e-001     1.745    -0.001     0.000     18.07
-C(-4)        2.935e-020
-   CH4            2.935e-020  2.940e-020   -19.532   -19.532     0.001     (0)  
-C(4)         5.840e-003
-   HCO3-          4.703e-003  4.303e-003    -2.328    -2.366    -0.039     (0)  
-   CO2            9.958e-004  9.974e-004    -3.002    -3.001     0.001     (0)  
-   CaHCO3+        9.932e-005  9.111e-005    -4.003    -4.040    -0.037     (0)  
-   HC[18O]O2-     9.384e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-     9.384e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   HCO2[18O]-     9.384e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   CaCO3          5.461e-006  5.470e-006    -5.263    -5.262     0.001     (0)  
-   CO[18O]        4.141e-006  4.148e-006    -5.383    -5.382     0.001     (0)  
-   CO3-2          2.801e-006  1.962e-006    -5.553    -5.707    -0.155     (0)  
-   CaHCO2[18O]+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaCO2[18O]     3.268e-008  3.274e-008    -7.486    -7.485     0.001     (0)  
-   HC[18O]O[18O]-  1.872e-008  1.713e-008    -7.728    -7.766    -0.039     (0)  
-   HCO[18O]2-     1.872e-008  1.713e-008    -7.728    -7.766    -0.039     (0)  
-   HC[18O]2O-     1.872e-008  1.713e-008    -7.728    -7.766    -0.039     (0)  
-   CO2[18O]-2     1.677e-008  1.175e-008    -7.776    -7.930    -0.155     (0)  
-Ca           2.451e-003
-   Ca+2           2.345e-003  1.659e-003    -2.630    -2.780    -0.150     (0)  
-   CaHCO3+        9.932e-005  9.111e-005    -4.003    -4.040    -0.037     (0)  
-   CaCO3          5.461e-006  5.470e-006    -5.263    -5.262     0.001     (0)  
-   CaH[13C]O3+    1.109e-006  1.017e-006    -5.955    -5.993    -0.037     (0)  
-   CaHCO2[18O]+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   Ca[13C]O3      6.087e-008  6.097e-008    -7.216    -7.215     0.001     (0)  
-   CaCO2[18O]     3.268e-008  3.274e-008    -7.486    -7.485     0.001     (0)  
-H(0)         8.311e-014
-   H2             4.156e-014  4.162e-014   -13.381   -13.381     0.001     (0)  
-O(0)         0.000e+000
-   O2             0.000e+000  0.000e+000   -65.621   -65.620     0.001     (0)  
-   O[18O]         0.000e+000  0.000e+000   -68.020   -68.019     0.001     (0)  
-[13C](-4)    3.248e-022
-   [13C]H4        3.248e-022  3.253e-022   -21.488   -21.488     0.001     (0)  
-[13C](4)     6.509e-005
-   H[13C]O3-      5.251e-005  4.804e-005    -4.280    -4.318    -0.039     (0)  
-   [13C]O2        1.102e-005  1.104e-005    -4.958    -4.957     0.001     (0)  
-   CaH[13C]O3+    1.109e-006  1.017e-006    -5.955    -5.993    -0.037     (0)  
-   H[13C][18O]O2-  1.048e-007  9.584e-008    -6.980    -7.018    -0.039     (0)  
-   H[13C]O[18O]O-  1.048e-007  9.584e-008    -6.980    -7.018    -0.039     (0)  
-   H[13C]O2[18O]-  1.048e-007  9.584e-008    -6.980    -7.018    -0.039     (0)  
-   Ca[13C]O3      6.087e-008  6.097e-008    -7.216    -7.215     0.001     (0)  
-   [13C]O[18O]    4.583e-008  4.590e-008    -7.339    -7.338     0.001     (0)  
-   [13C]O3-2      3.123e-008  2.187e-008    -7.505    -7.660    -0.155     (0)  
-   CaH[13C][18O]O2+  2.212e-009  2.029e-009    -8.655    -8.693    -0.037     (0)  
-   CaH[13C]O2[18O]+  2.212e-009  2.029e-009    -8.655    -8.693    -0.037     (0)  
-   CaH[13C]O[18O]O+  2.212e-009  2.029e-009    -8.655    -8.693    -0.037     (0)  
-   Ca[13C]O2[18O]  3.643e-010  3.649e-010    -9.438    -9.438     0.001     (0)  
-   H[13C][18O]O[18O]-  2.090e-010  1.912e-010    -9.680    -9.718    -0.039     (0)  
-   H[13C][18O]2O-  2.090e-010  1.912e-010    -9.680    -9.718    -0.039     (0)  
-   H[13C]O[18O]2-  2.090e-010  1.912e-010    -9.680    -9.718    -0.039     (0)  
-   [13C]O2[18O]-2  1.869e-010  1.309e-010    -9.728    -9.883    -0.155     (0)  
-[14C](-4)    2.620e-033
-   [14C]H4        2.620e-033  2.624e-033   -32.582   -32.581     0.001     (0)  
-[14C](4)     5.289e-016
-   H[14C]O3-      4.272e-016  3.908e-016   -15.369   -15.408    -0.039     (0)  
-   [14C]O2        8.889e-017  8.904e-017   -16.051   -16.050     0.001     (0)  
-   CaH[14C]O3+    9.021e-018  8.276e-018   -17.045   -17.082    -0.037     (0)  
-   H[14C][18O]O2-  8.524e-019  7.798e-019   -18.069   -18.108    -0.039     (0)  
-   H[14C]O[18O]O-  8.524e-019  7.798e-019   -18.069   -18.108    -0.039     (0)  
-   H[14C]O2[18O]-  8.524e-019  7.798e-019   -18.069   -18.108    -0.039     (0)  
-   Ca[14C]O3      4.946e-019  4.954e-019   -18.306   -18.305     0.001     (0)  
-   [14C]O[18O]    3.697e-019  3.703e-019   -18.432   -18.431     0.001     (0)  
-   [14C]O3-2      2.537e-019  1.777e-019   -18.596   -18.750    -0.155     (0)  
-   CaH[14C]O2[18O]+  1.800e-020  1.651e-020   -19.745   -19.782    -0.037     (0)  
-   CaH[14C][18O]O2+  1.800e-020  1.651e-020   -19.745   -19.782    -0.037     (0)  
-   CaH[14C]O[18O]O+  1.800e-020  1.651e-020   -19.745   -19.782    -0.037     (0)  
-   Ca[14C]O2[18O]  2.960e-021  2.965e-021   -20.529   -20.528     0.001     (0)  
-   H[14C]O[18O]2-  1.701e-021  1.556e-021   -20.769   -20.808    -0.039     (0)  
-   H[14C][18O]2O-  1.701e-021  1.556e-021   -20.769   -20.808    -0.039     (0)  
-   H[14C][18O]O[18O]-  1.701e-021  1.556e-021   -20.769   -20.808    -0.039     (0)  
-   [14C]O2[18O]-2  1.519e-021  1.064e-021   -20.819   -20.973    -0.155     (0)  
-[18O](-2)    1.109e-001
-   H2[18O]        1.108e-001  1.991e-003    -0.955    -2.701    -1.746     (0)  
-   HCO2[18O]-     9.384e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   HC[18O]O2-     9.384e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-     9.384e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   CO[18O]        4.141e-006  4.148e-006    -5.383    -5.382     0.001     (0)  
-   CaHCO2[18O]+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-[18O](0)     0.000e+000
-   O[18O]         0.000e+000  0.000e+000   -68.020   -68.019     0.001     (0)  
-   [18O]2         0.000e+000  0.000e+000   -71.021   -71.020     0.001     (0)  
-
-------------------------------Saturation indices-------------------------------
-
-	Phase               SI   log IAP   log K(298 K,   1 atm)
-
-	[13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
-	[13C]H4(g)      -18.63    -21.49   -2.86  [13C]H4
-	[13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
-	[13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
-	[14C][18O]2(g)  -19.95    -21.45   -1.50  [14C][18O]2
-	[14C]H4(g)      -29.72    -32.58   -2.86  [14C]H4
-	[14C]O2(g)      -14.58    -16.05   -1.47  [14C]O2
-	[14C]O[18O](g)  -16.96    -18.75   -1.79  [14C]O[18O]
-	[18O]2(g)       -68.73    -71.02   -2.29  [18O]2
-	C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
-	Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
-	Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
-	Ca[13C]O3(s)     -1.96      6.24    8.20  Ca[13C]O3
-	Ca[13C]O[18O]2(s)  -6.86      0.84    7.69  Ca[13C]O[18O]2
-	Ca[14C][18O]3(s) -21.11    -12.96    8.15  Ca[14C][18O]3
-	Ca[14C]O2[18O](s) -15.26     -7.56    7.70  Ca[14C]O2[18O]
-	Ca[14C]O3(s)    -13.05     -4.86    8.19  Ca[14C]O3
-	Ca[14C]O[18O]2(s) -17.95    -10.26    7.69  Ca[14C]O[18O]2
-	CaC[18O]3(s)     -8.07      0.09    8.16  CaC[18O]3
-	CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
-	CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
-	Calcite          -0.01     -8.49   -8.48  CaCO3
-	CH4(g)          -16.67    -19.53   -2.86  CH4
-	CO2(g)           -1.53     -3.00   -1.47  CO2
-	CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-	H2(g)           -10.23    -13.38   -3.15  H2
-	H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
-	H2O(g)           -1.51     -0.00    1.51  H2O
-	O2(g)           -62.73    -65.62   -2.89  O2
-	O[18O](g)       -65.43    -68.32   -2.89  O[18O]
-
-
-Reaction step 84.
-
-Using solution 1.	
-Using solid solution assemblage 1.	With [14C]
-Using reaction 1.	
-
-Reaction 1.	
-
-	 5.000e-004 moles of the following reaction have been added:
-
-	                 Relative
-	Reactant            moles
-
-	CaCO2[18O](s)        0.00608
-	CaCO[18O]2(s)        0.00001
-	CaC[18O]3(s)         0.00000
-	Ca[13C]O2[18O](s)      0.00007
-	Ca[13C]O3(s)         0.01101
-	Ca[13C]O[18O]2(s)      0.00000
-	Ca[13C][18O]3(s)      0.00000
-	Calcite              0.98283
-
-	                 Relative
-	Element             moles
-	C                    0.98893
-	Ca                   1.00000
-	O                    2.99384
-	[13C]                0.01108
-	[18O]                0.00618
-
-----------------------------------User print-----------------------------------
-
-Calcite added:            84  4.2000e-002  5.0000e-004 
-
---------------------------------Solid solutions--------------------------------
-
-
-Solid solution                Component        Moles  Delta moles   Mole fract
-
-Calcite                                    3.96e-002
-                                Calcite    3.89e-002    4.91e-004    9.83e-001
-                          CaCO2[18O](s)    2.39e-004    3.03e-006    6.05e-003
-                          CaCO[18O]2(s)    4.91e-007    6.21e-009    1.24e-005
-                           CaC[18O]3(s)    3.36e-010    4.25e-012    8.50e-009
-                           Ca[13C]O3(s)    4.35e-004    5.50e-006    1.10e-002
-                      Ca[13C]O2[18O](s)    2.68e-006    3.39e-008    6.77e-005
-                      Ca[13C]O[18O]2(s)    5.50e-009    6.96e-011    1.39e-007
-                       Ca[13C][18O]3(s)    3.76e-012    4.76e-014    9.51e-011
-                           Ca[14C]O3(s)    3.51e-015    5.77e-018    8.86e-014
-                      Ca[14C]O2[18O](s)    2.16e-017    3.55e-020    5.46e-016
-                      Ca[14C]O[18O]2(s)    4.43e-020    7.30e-023    1.12e-018
-                       Ca[14C][18O]3(s)    3.03e-023    4.99e-026    7.67e-022
-
---------------------------------Isotope Ratios---------------------------------
-
-            Isotope Ratio	       Ratio	    Input Units
-
-     R(18O)              	1.99520e-003	        -4.9846  permil    
-     R(13C)              	1.11468e-002	        -2.9869  permil    
-     R(14C)              	8.95640e-014	         7.6167  pmc       
-     R(18O) H2O(l)       	1.99520e-003	        -4.9861  permil    
-     R(18O) OH-          	1.92124e-003	        -41.874  permil    
-     R(18O) H3O+         	2.04134e-003	         18.022  permil    
-     R(13C) CO2(aq)      	1.10670e-002	        -10.122  permil    
-     R(14C) CO2(aq)      	8.82858e-014	          7.508  pmc       
-     R(18O) CO2(aq)      	2.07917e-003	         36.888  permil    
-     R(18O) HCO3-        	1.99520e-003	        -4.9861  permil    
-     R(13C) HCO3-        	1.11633e-002	        -1.5103  permil    
-     R(14C) HCO3-        	8.98286e-014	         7.6392  pmc       
-     R(18O) CO3-2        	1.99520e-003	        -4.9861  permil    
-     R(13C) CO3-2        	1.11473e-002	        -2.9432  permil    
-     R(14C) CO3-2        	8.95709e-014	         7.6173  pmc       
-     R(13C) CH4(aq)      	1.10670e-002	        -10.122  permil    
-     R(14C) CH4(aq)      	8.82858e-014	          7.508  pmc       
-     R(18O) Calcite      	2.05264e-003	          23.66  permil    
-     R(13C) Calcite      	1.11854e-002	         0.4674  permil    
-     R(14C) Calcite      	9.01848e-014	         7.6695  pmc       
-
---------------------------------Isotope Alphas---------------------------------
-
-                                                              1000ln(Alpha)
-                                                         ----------------------
-     Isotope Ratio                   Solution alpha      Solution        25.0 C
-
-Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
-Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
-Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1  -2.2204e-012             0
-Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
-Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1   -1.791e-009             0
-Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
-Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
-Alpha 13C CH4(aq)/CO2(aq)                         1   2.2204e-013             0
-Alpha 14C CH4(aq)/CO2(aq)                         1   1.6209e-011             0
-Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
-Alpha 13C Calcite/CO2(aq)                    1.0107        10.641        10.641
-Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	C                5.840e-003  5.823e-003
-	Ca               2.451e-003  2.444e-003
-	[13C]            6.510e-005  6.491e-005
-	[14C]            5.230e-016  5.215e-016
-	[18O]            1.109e-001  1.106e-001
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   6.989      Charge balance
-                                       pe  =  -1.830      Adjusted to redox equilibrium
-                        Activity of water  =   0.998
-                           Ionic strength  =  7.138e-003
-                       Mass of water (kg)  =  9.971e-001
-                 Total alkalinity (eq/kg)  =  4.902e-003
-                       Total CO2 (mol/kg)  =  5.840e-003
-                      Temperature (deg C)  =  25.00
-                  Electrical balance (eq)  = -2.218e-014
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =   9
-                                  Total H  = 1.110126e+002
-                                  Total O  = 5.540996e+001
-
-----------------------------Distribution of species----------------------------
-
-                                               Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
-
-   H3O+           1.111e-007  1.027e-007    -6.954    -6.989    -0.034     (0)  
-   OH-            1.063e-007  9.713e-008    -6.973    -7.013    -0.039     (0)  
-   H2O            5.556e+001  9.980e-001     1.745    -0.001     0.000     18.07
-C(-4)        1.332e-020
-   CH4            1.332e-020  1.334e-020   -19.875   -19.875     0.001     (0)  
-C(4)         5.840e-003
-   HCO3-          4.703e-003  4.303e-003    -2.328    -2.366    -0.039     (0)  
-   CO2            9.958e-004  9.974e-004    -3.002    -3.001     0.001     (0)  
-   CaHCO3+        9.932e-005  9.111e-005    -4.003    -4.040    -0.037     (0)  
-   HCO[18O]O-     9.384e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   HCO2[18O]-     9.384e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   HC[18O]O2-     9.384e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   CaCO3          5.461e-006  5.470e-006    -5.263    -5.262     0.001     (0)  
-   CO[18O]        4.141e-006  4.148e-006    -5.383    -5.382     0.001     (0)  
-   CO3-2          2.801e-006  1.962e-006    -5.553    -5.707    -0.155     (0)  
-   CaHCO2[18O]+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaCO2[18O]     3.268e-008  3.274e-008    -7.486    -7.485     0.001     (0)  
-   HC[18O]O[18O]-  1.872e-008  1.713e-008    -7.728    -7.766    -0.039     (0)  
-   HCO[18O]2-     1.872e-008  1.713e-008    -7.728    -7.766    -0.039     (0)  
-   HC[18O]2O-     1.872e-008  1.713e-008    -7.728    -7.766    -0.039     (0)  
-   CO2[18O]-2     1.677e-008  1.175e-008    -7.776    -7.930    -0.155     (0)  
-Ca           2.451e-003
-   Ca+2           2.345e-003  1.659e-003    -2.630    -2.780    -0.150     (0)  
-   CaHCO3+        9.932e-005  9.111e-005    -4.003    -4.040    -0.037     (0)  
-   CaCO3          5.461e-006  5.470e-006    -5.263    -5.262     0.001     (0)  
-   CaH[13C]O3+    1.109e-006  1.017e-006    -5.955    -5.993    -0.037     (0)  
-   CaHCO2[18O]+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   Ca[13C]O3      6.087e-008  6.097e-008    -7.216    -7.215     0.001     (0)  
-   CaCO2[18O]     3.268e-008  3.274e-008    -7.486    -7.485     0.001     (0)  
-H(0)         6.822e-014
-   H2             3.411e-014  3.416e-014   -13.467   -13.466     0.001     (0)  
-O(0)         0.000e+000
-   O2             0.000e+000  0.000e+000   -65.450   -65.449     0.001     (0)  
-   O[18O]         0.000e+000  0.000e+000   -67.849   -67.848     0.001     (0)  
-[13C](-4)    1.474e-022
-   [13C]H4        1.474e-022  1.477e-022   -21.831   -21.831     0.001     (0)  
-[13C](4)     6.510e-005
-   H[13C]O3-      5.251e-005  4.804e-005    -4.280    -4.318    -0.039     (0)  
-   [13C]O2        1.102e-005  1.104e-005    -4.958    -4.957     0.001     (0)  
-   CaH[13C]O3+    1.109e-006  1.017e-006    -5.955    -5.993    -0.037     (0)  
-   H[13C]O[18O]O-  1.048e-007  9.584e-008    -6.980    -7.018    -0.039     (0)  
-   H[13C]O2[18O]-  1.048e-007  9.584e-008    -6.980    -7.018    -0.039     (0)  
-   H[13C][18O]O2-  1.048e-007  9.584e-008    -6.980    -7.018    -0.039     (0)  
-   Ca[13C]O3      6.087e-008  6.097e-008    -7.216    -7.215     0.001     (0)  
-   [13C]O[18O]    4.583e-008  4.590e-008    -7.339    -7.338     0.001     (0)  
-   [13C]O3-2      3.123e-008  2.187e-008    -7.505    -7.660    -0.155     (0)  
-   CaH[13C]O2[18O]+  2.212e-009  2.029e-009    -8.655    -8.693    -0.037     (0)  
-   CaH[13C]O[18O]O+  2.212e-009  2.029e-009    -8.655    -8.693    -0.037     (0)  
-   CaH[13C][18O]O2+  2.212e-009  2.029e-009    -8.655    -8.693    -0.037     (0)  
-   Ca[13C]O2[18O]  3.643e-010  3.649e-010    -9.438    -9.438     0.001     (0)  
-   H[13C][18O]O[18O]-  2.090e-010  1.912e-010    -9.680    -9.718    -0.039     (0)  
-   H[13C][18O]2O-  2.090e-010  1.912e-010    -9.680    -9.718    -0.039     (0)  
-   H[13C]O[18O]2-  2.090e-010  1.912e-010    -9.680    -9.718    -0.039     (0)  
-   [13C]O2[18O]-2  1.869e-010  1.309e-010    -9.728    -9.883    -0.155     (0)  
-[14C](-4)    1.176e-033
-   [14C]H4        1.176e-033  1.178e-033   -32.930   -32.929     0.001     (0)  
-[14C](4)     5.230e-016
-   H[14C]O3-      4.225e-016  3.865e-016   -15.374   -15.413    -0.039     (0)  
-   [14C]O2        8.792e-017  8.806e-017   -16.056   -16.055     0.001     (0)  
-   CaH[14C]O3+    8.922e-018  8.184e-018   -17.050   -17.087    -0.037     (0)  
-   H[14C][18O]O2-  8.430e-019  7.712e-019   -18.074   -18.113    -0.039     (0)  
-   H[14C]O[18O]O-  8.430e-019  7.712e-019   -18.074   -18.113    -0.039     (0)  
-   H[14C]O2[18O]-  8.430e-019  7.712e-019   -18.074   -18.113    -0.039     (0)  
-   Ca[14C]O3      4.891e-019  4.899e-019   -18.311   -18.310     0.001     (0)  
-   [14C]O[18O]    3.656e-019  3.662e-019   -18.437   -18.436     0.001     (0)  
-   [14C]O3-2      2.509e-019  1.758e-019   -18.600   -18.755    -0.155     (0)  
-   CaH[14C]O2[18O]+  1.780e-020  1.633e-020   -19.750   -19.787    -0.037     (0)  
-   CaH[14C][18O]O2+  1.780e-020  1.633e-020   -19.750   -19.787    -0.037     (0)  
-   CaH[14C]O[18O]O+  1.780e-020  1.633e-020   -19.750   -19.787    -0.037     (0)  
-   Ca[14C]O2[18O]  2.928e-021  2.932e-021   -20.533   -20.533     0.001     (0)  
-   H[14C][18O]2O-  1.682e-021  1.539e-021   -20.774   -20.813    -0.039     (0)  
-   H[14C][18O]O[18O]-  1.682e-021  1.539e-021   -20.774   -20.813    -0.039     (0)  
-   H[14C]O[18O]2-  1.682e-021  1.539e-021   -20.774   -20.813    -0.039     (0)  
-   [14C]O2[18O]-2  1.502e-021  1.052e-021   -20.823   -20.978    -0.155     (0)  
-[18O](-2)    1.109e-001
-   H2[18O]        1.108e-001  1.991e-003    -0.955    -2.701    -1.746     (0)  
-   HCO2[18O]-     9.384e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   HC[18O]O2-     9.384e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-     9.384e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   CO[18O]        4.141e-006  4.148e-006    -5.383    -5.382     0.001     (0)  
-   CaHCO2[18O]+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-[18O](0)     0.000e+000
-   O[18O]         0.000e+000  0.000e+000   -67.849   -67.848     0.001     (0)  
-   [18O]2         0.000e+000  0.000e+000   -70.850   -70.849     0.001     (0)  
-
-------------------------------Saturation indices-------------------------------
-
-	Phase               SI   log IAP   log K(298 K,   1 atm)
-
-	[13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
-	[13C]H4(g)      -18.97    -21.83   -2.86  [13C]H4
-	[13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
-	[13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
-	[14C][18O]2(g)  -19.95    -21.46   -1.50  [14C][18O]2
-	[14C]H4(g)      -30.07    -32.93   -2.86  [14C]H4
-	[14C]O2(g)      -14.59    -16.06   -1.47  [14C]O2
-	[14C]O[18O](g)  -16.97    -18.76   -1.79  [14C]O[18O]
-	[18O]2(g)       -68.56    -70.85   -2.29  [18O]2
-	C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
-	Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
-	Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
-	Ca[13C]O3(s)     -1.96      6.24    8.20  Ca[13C]O3
-	Ca[13C]O[18O]2(s)  -6.86      0.84    7.69  Ca[13C]O[18O]2
-	Ca[14C][18O]3(s) -21.12    -12.96    8.15  Ca[14C][18O]3
-	Ca[14C]O2[18O](s) -15.26     -7.56    7.70  Ca[14C]O2[18O]
-	Ca[14C]O3(s)    -13.05     -4.86    8.19  Ca[14C]O3
-	Ca[14C]O[18O]2(s) -17.95    -10.26    7.69  Ca[14C]O[18O]2
-	CaC[18O]3(s)     -8.07      0.09    8.16  CaC[18O]3
-	CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
-	CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
-	Calcite          -0.01     -8.49   -8.48  CaCO3
-	CH4(g)          -17.01    -19.87   -2.86  CH4
-	CO2(g)           -1.53     -3.00   -1.47  CO2
-	CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-	H2(g)           -10.32    -13.47   -3.15  H2
-	H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
-	H2O(g)           -1.51     -0.00    1.51  H2O
-	O2(g)           -62.56    -65.45   -2.89  O2
-	O[18O](g)       -65.26    -68.15   -2.89  O[18O]
-
-
-Reaction step 85.
-
-Using solution 1.	
-Using solid solution assemblage 1.	With [14C]
-Using reaction 1.	
-
-Reaction 1.	
-
-	 5.000e-004 moles of the following reaction have been added:
-
-	                 Relative
-	Reactant            moles
-
-	CaCO2[18O](s)        0.00608
-	CaCO[18O]2(s)        0.00001
-	CaC[18O]3(s)         0.00000
-	Ca[13C]O2[18O](s)      0.00007
-	Ca[13C]O3(s)         0.01101
-	Ca[13C]O[18O]2(s)      0.00000
-	Ca[13C][18O]3(s)      0.00000
-	Calcite              0.98283
-
-	                 Relative
-	Element             moles
-	C                    0.98893
-	Ca                   1.00000
-	O                    2.99384
-	[13C]                0.01108
-	[18O]                0.00618
-
-----------------------------------User print-----------------------------------
-
-Calcite added:            85  4.2500e-002  5.0000e-004 
-
---------------------------------Solid solutions--------------------------------
-
-
-Solid solution                Component        Moles  Delta moles   Mole fract
-
-Calcite                                    4.01e-002
-                                Calcite    3.94e-002    4.91e-004    9.83e-001
-                          CaCO2[18O](s)    2.42e-004    3.03e-006    6.05e-003
-                          CaCO[18O]2(s)    4.98e-007    6.21e-009    1.24e-005
-                           CaC[18O]3(s)    3.40e-010    4.25e-012    8.50e-009
-                           Ca[13C]O3(s)    4.40e-004    5.50e-006    1.10e-002
-                      Ca[13C]O2[18O](s)    2.71e-006    3.39e-008    6.77e-005
-                      Ca[13C]O[18O]2(s)    5.57e-009    6.96e-011    1.39e-007
-                       Ca[13C][18O]3(s)    3.81e-012    4.76e-014    9.51e-011
-                           Ca[14C]O3(s)    3.51e-015    5.65e-018    8.77e-014
-                      Ca[14C]O2[18O](s)    2.16e-017    3.48e-020    5.40e-016
-                      Ca[14C]O[18O]2(s)    4.44e-020    7.14e-023    1.11e-018
-                       Ca[14C][18O]3(s)    3.04e-023    4.88e-026    7.58e-022
-
---------------------------------Isotope Ratios---------------------------------
-
-            Isotope Ratio	       Ratio	    Input Units
-
-     R(18O)              	1.99521e-003	        -4.9844  permil    
-     R(13C)              	1.11470e-002	        -2.9695  permil    
-     R(14C)              	8.85885e-014	         7.5338  pmc       
-     R(18O) H2O(l)       	1.99520e-003	         -4.986  permil    
-     R(18O) OH-          	1.92124e-003	        -41.873  permil    
-     R(18O) H3O+         	2.04134e-003	         18.022  permil    
-     R(13C) CO2(aq)      	1.10672e-002	        -10.105  permil    
-     R(14C) CO2(aq)      	8.73241e-014	         7.4262  pmc       
-     R(18O) CO2(aq)      	2.07917e-003	         36.888  permil    
-     R(18O) HCO3-        	1.99520e-003	         -4.986  permil    
-     R(13C) HCO3-        	1.11635e-002	        -1.4928  permil    
-     R(14C) HCO3-        	8.88501e-014	          7.556  pmc       
-     R(18O) CO3-2        	1.99520e-003	         -4.986  permil    
-     R(13C) CO3-2        	1.11475e-002	        -2.9258  permil    
-     R(14C) CO3-2        	8.85953e-014	         7.5343  pmc       
-     R(13C) CH4(aq)      	1.10672e-002	        -10.105  permil    
-     R(14C) CH4(aq)      	8.73241e-014	         7.4262  pmc       
-     R(18O) Calcite      	2.05264e-003	         23.661  permil    
-     R(13C) Calcite      	1.11856e-002	        0.48487  permil    
-     R(14C) Calcite      	8.92025e-014	          7.586  pmc       
-
---------------------------------Isotope Alphas---------------------------------
-
-                                                              1000ln(Alpha)
-                                                         ----------------------
-     Isotope Ratio                   Solution alpha      Solution        25.0 C
-
-Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
-Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
-Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1  -4.1078e-012             0
-Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
-Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1  -1.6048e-009             0
-Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
-Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
-Alpha 13C CH4(aq)/CO2(aq)                         1  -3.1086e-012             0
-Alpha 14C CH4(aq)/CO2(aq)                         1   8.8818e-013             0
-Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
-Alpha 13C Calcite/CO2(aq)                    1.0107        10.641        10.641
-Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	C                5.840e-003  5.823e-003
-	Ca               2.451e-003  2.444e-003
-	[13C]            6.510e-005  6.491e-005
-	[14C]            5.173e-016  5.158e-016
-	[18O]            1.109e-001  1.106e-001
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   6.989      Charge balance
-                                       pe  =  -1.861      Adjusted to redox equilibrium
-                        Activity of water  =   0.998
-                           Ionic strength  =  7.138e-003
-                       Mass of water (kg)  =  9.971e-001
-                 Total alkalinity (eq/kg)  =  4.902e-003
-                       Total CO2 (mol/kg)  =  5.840e-003
-                      Temperature (deg C)  =  25.00
-                  Electrical balance (eq)  = -2.219e-014
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =   9
-                                  Total H  = 1.110126e+002
-                                  Total O  = 5.540996e+001
-
-----------------------------Distribution of species----------------------------
-
-                                               Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
-
-   H3O+           1.111e-007  1.027e-007    -6.954    -6.989    -0.034     (0)  
-   OH-            1.063e-007  9.713e-008    -6.973    -7.013    -0.039     (0)  
-   H2O            5.556e+001  9.980e-001     1.745    -0.001     0.000     18.07
-C(-4)        2.394e-020
-   CH4            2.394e-020  2.398e-020   -19.621   -19.620     0.001     (0)  
-C(4)         5.840e-003
-   HCO3-          4.703e-003  4.303e-003    -2.328    -2.366    -0.039     (0)  
-   CO2            9.958e-004  9.974e-004    -3.002    -3.001     0.001     (0)  
-   CaHCO3+        9.932e-005  9.111e-005    -4.003    -4.040    -0.037     (0)  
-   HCO2[18O]-     9.384e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   HC[18O]O2-     9.384e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-     9.384e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   CaCO3          5.461e-006  5.470e-006    -5.263    -5.262     0.001     (0)  
-   CO[18O]        4.141e-006  4.148e-006    -5.383    -5.382     0.001     (0)  
-   CO3-2          2.801e-006  1.962e-006    -5.553    -5.707    -0.155     (0)  
-   CaHCO2[18O]+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaCO2[18O]     3.268e-008  3.274e-008    -7.486    -7.485     0.001     (0)  
-   HC[18O]O[18O]-  1.872e-008  1.713e-008    -7.728    -7.766    -0.039     (0)  
-   HCO[18O]2-     1.872e-008  1.713e-008    -7.728    -7.766    -0.039     (0)  
-   HC[18O]2O-     1.872e-008  1.713e-008    -7.728    -7.766    -0.039     (0)  
-   CO2[18O]-2     1.677e-008  1.175e-008    -7.776    -7.930    -0.155     (0)  
-Ca           2.451e-003
-   Ca+2           2.345e-003  1.659e-003    -2.630    -2.780    -0.150     (0)  
-   CaHCO3+        9.932e-005  9.111e-005    -4.003    -4.040    -0.037     (0)  
-   CaCO3          5.461e-006  5.470e-006    -5.263    -5.262     0.001     (0)  
-   CaH[13C]O3+    1.109e-006  1.017e-006    -5.955    -5.993    -0.037     (0)  
-   CaHCO2[18O]+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   Ca[13C]O3      6.087e-008  6.097e-008    -7.216    -7.215     0.001     (0)  
-   CaCO2[18O]     3.268e-008  3.274e-008    -7.486    -7.485     0.001     (0)  
-H(0)         7.899e-014
-   H2             3.949e-014  3.956e-014   -13.403   -13.403     0.001     (0)  
-O(0)         0.000e+000
-   O2             0.000e+000  0.000e+000   -65.577   -65.576     0.001     (0)  
-   O[18O]         0.000e+000  0.000e+000   -67.976   -67.975     0.001     (0)  
-[13C](-4)    2.650e-022
-   [13C]H4        2.650e-022  2.654e-022   -21.577   -21.576     0.001     (0)  
-[13C](4)     6.510e-005
-   H[13C]O3-      5.251e-005  4.804e-005    -4.280    -4.318    -0.039     (0)  
-   [13C]O2        1.102e-005  1.104e-005    -4.958    -4.957     0.001     (0)  
-   CaH[13C]O3+    1.109e-006  1.017e-006    -5.955    -5.993    -0.037     (0)  
-   H[13C]O2[18O]-  1.048e-007  9.584e-008    -6.980    -7.018    -0.039     (0)  
-   H[13C][18O]O2-  1.048e-007  9.584e-008    -6.980    -7.018    -0.039     (0)  
-   H[13C]O[18O]O-  1.048e-007  9.584e-008    -6.980    -7.018    -0.039     (0)  
-   Ca[13C]O3      6.087e-008  6.097e-008    -7.216    -7.215     0.001     (0)  
-   [13C]O[18O]    4.583e-008  4.590e-008    -7.339    -7.338     0.001     (0)  
-   [13C]O3-2      3.123e-008  2.188e-008    -7.505    -7.660    -0.155     (0)  
-   CaH[13C]O[18O]O+  2.212e-009  2.029e-009    -8.655    -8.693    -0.037     (0)  
-   CaH[13C][18O]O2+  2.212e-009  2.029e-009    -8.655    -8.693    -0.037     (0)  
-   CaH[13C]O2[18O]+  2.212e-009  2.029e-009    -8.655    -8.693    -0.037     (0)  
-   Ca[13C]O2[18O]  3.644e-010  3.650e-010    -9.438    -9.438     0.001     (0)  
-   H[13C][18O]O[18O]-  2.090e-010  1.912e-010    -9.680    -9.718    -0.039     (0)  
-   H[13C][18O]2O-  2.090e-010  1.912e-010    -9.680    -9.718    -0.039     (0)  
-   H[13C]O[18O]2-  2.090e-010  1.912e-010    -9.680    -9.718    -0.039     (0)  
-   [13C]O2[18O]-2  1.869e-010  1.309e-010    -9.728    -9.883    -0.155     (0)  
-[14C](-4)    2.091e-033
-   [14C]H4        2.091e-033  2.094e-033   -32.680   -32.679     0.001     (0)  
-[14C](4)     5.173e-016
-   H[14C]O3-      4.179e-016  3.823e-016   -15.379   -15.418    -0.039     (0)  
-   [14C]O2        8.696e-017  8.710e-017   -16.061   -16.060     0.001     (0)  
-   CaH[14C]O3+    8.825e-018  8.095e-018   -17.054   -17.092    -0.037     (0)  
-   H[14C][18O]O2-  8.338e-019  7.628e-019   -18.079   -18.118    -0.039     (0)  
-   H[14C]O[18O]O-  8.338e-019  7.628e-019   -18.079   -18.118    -0.039     (0)  
-   H[14C]O2[18O]-  8.338e-019  7.628e-019   -18.079   -18.118    -0.039     (0)  
-   Ca[14C]O3      4.838e-019  4.846e-019   -18.315   -18.315     0.001     (0)  
-   [14C]O[18O]    3.616e-019  3.622e-019   -18.442   -18.441     0.001     (0)  
-   [14C]O3-2      2.482e-019  1.739e-019   -18.605   -18.760    -0.155     (0)  
-   CaH[14C]O2[18O]+  1.761e-020  1.615e-020   -19.754   -19.792    -0.037     (0)  
-   CaH[14C][18O]O2+  1.761e-020  1.615e-020   -19.754   -19.792    -0.037     (0)  
-   CaH[14C]O[18O]O+  1.761e-020  1.615e-020   -19.754   -19.792    -0.037     (0)  
-   Ca[14C]O2[18O]  2.896e-021  2.900e-021   -20.538   -20.538     0.001     (0)  
-   H[14C][18O]O[18O]-  1.664e-021  1.522e-021   -20.779   -20.818    -0.039     (0)  
-   H[14C]O[18O]2-  1.664e-021  1.522e-021   -20.779   -20.818    -0.039     (0)  
-   H[14C][18O]2O-  1.664e-021  1.522e-021   -20.779   -20.818    -0.039     (0)  
-   [14C]O2[18O]-2  1.485e-021  1.041e-021   -20.828   -20.983    -0.155     (0)  
-[18O](-2)    1.109e-001
-   H2[18O]        1.108e-001  1.991e-003    -0.955    -2.701    -1.746     (0)  
-   HCO2[18O]-     9.384e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   HC[18O]O2-     9.384e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-     9.384e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   CO[18O]        4.141e-006  4.148e-006    -5.383    -5.382     0.001     (0)  
-   CaHCO2[18O]+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-[18O](0)     0.000e+000
-   O[18O]         0.000e+000  0.000e+000   -67.976   -67.975     0.001     (0)  
-   [18O]2         0.000e+000  0.000e+000   -70.977   -70.976     0.001     (0)  
-
-------------------------------Saturation indices-------------------------------
-
-	Phase               SI   log IAP   log K(298 K,   1 atm)
-
-	[13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
-	[13C]H4(g)      -18.72    -21.58   -2.86  [13C]H4
-	[13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
-	[13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
-	[14C][18O]2(g)  -19.96    -21.46   -1.50  [14C][18O]2
-	[14C]H4(g)      -29.82    -32.68   -2.86  [14C]H4
-	[14C]O2(g)      -14.59    -16.06   -1.47  [14C]O2
-	[14C]O[18O](g)  -16.97    -18.76   -1.79  [14C]O[18O]
-	[18O]2(g)       -68.69    -70.98   -2.29  [18O]2
-	C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
-	Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
-	Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
-	Ca[13C]O3(s)     -1.96      6.24    8.20  Ca[13C]O3
-	Ca[13C]O[18O]2(s)  -6.86      0.84    7.69  Ca[13C]O[18O]2
-	Ca[14C][18O]3(s) -21.12    -12.97    8.15  Ca[14C][18O]3
-	Ca[14C]O2[18O](s) -15.27     -7.57    7.70  Ca[14C]O2[18O]
-	Ca[14C]O3(s)    -13.06     -4.87    8.19  Ca[14C]O3
-	Ca[14C]O[18O]2(s) -17.96    -10.27    7.69  Ca[14C]O[18O]2
-	CaC[18O]3(s)     -8.07      0.09    8.16  CaC[18O]3
-	CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
-	CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
-	Calcite          -0.01     -8.49   -8.48  CaCO3
-	CH4(g)          -16.76    -19.62   -2.86  CH4
-	CO2(g)           -1.53     -3.00   -1.47  CO2
-	CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-	H2(g)           -10.25    -13.40   -3.15  H2
-	H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
-	H2O(g)           -1.51     -0.00    1.51  H2O
-	O2(g)           -62.68    -65.58   -2.89  O2
-	O[18O](g)       -65.38    -68.28   -2.89  O[18O]
-
-
-Reaction step 86.
-
-Using solution 1.	
-Using solid solution assemblage 1.	With [14C]
-Using reaction 1.	
-
-Reaction 1.	
-
-	 5.000e-004 moles of the following reaction have been added:
-
-	                 Relative
-	Reactant            moles
-
-	CaCO2[18O](s)        0.00608
-	CaCO[18O]2(s)        0.00001
-	CaC[18O]3(s)         0.00000
-	Ca[13C]O2[18O](s)      0.00007
-	Ca[13C]O3(s)         0.01101
-	Ca[13C]O[18O]2(s)      0.00000
-	Ca[13C][18O]3(s)      0.00000
-	Calcite              0.98283
-
-	                 Relative
-	Element             moles
-	C                    0.98893
-	Ca                   1.00000
-	O                    2.99384
-	[13C]                0.01108
-	[18O]                0.00618
-
-----------------------------------User print-----------------------------------
-
-Calcite added:            86  4.3000e-002  5.0000e-004 
-
---------------------------------Solid solutions--------------------------------
-
-
-Solid solution                Component        Moles  Delta moles   Mole fract
-
-Calcite                                    4.06e-002
-                                Calcite    3.99e-002    4.91e-004    9.83e-001
-                          CaCO2[18O](s)    2.45e-004    3.03e-006    6.05e-003
-                          CaCO[18O]2(s)    5.04e-007    6.21e-009    1.24e-005
-                           CaC[18O]3(s)    3.45e-010    4.25e-012    8.50e-009
-                           Ca[13C]O3(s)    4.46e-004    5.50e-006    1.10e-002
-                      Ca[13C]O2[18O](s)    2.75e-006    3.39e-008    6.77e-005
-                      Ca[13C]O[18O]2(s)    5.64e-009    6.96e-011    1.39e-007
-                       Ca[13C][18O]3(s)    3.86e-012    4.76e-014    9.51e-011
-                           Ca[14C]O3(s)    3.52e-015    5.52e-018    8.67e-014
-                      Ca[14C]O2[18O](s)    2.17e-017    3.40e-020    5.34e-016
-                      Ca[14C]O[18O]2(s)    4.45e-020    6.98e-023    1.10e-018
-                       Ca[14C][18O]3(s)    3.04e-023    4.78e-026    7.50e-022
-
---------------------------------Isotope Ratios---------------------------------
-
-            Isotope Ratio	       Ratio	    Input Units
-
-     R(18O)              	1.99521e-003	        -4.9843  permil    
-     R(13C)              	1.11472e-002	        -2.9524  permil    
-     R(14C)              	8.76340e-014	         7.4526  pmc       
-     R(18O) H2O(l)       	1.99520e-003	        -4.9858  permil    
-     R(18O) OH-          	1.92124e-003	        -41.873  permil    
-     R(18O) H3O+         	2.04134e-003	         18.022  permil    
-     R(13C) CO2(aq)      	1.10674e-002	        -10.088  permil    
-     R(14C) CO2(aq)      	8.63832e-014	         7.3462  pmc       
-     R(18O) CO2(aq)      	2.07917e-003	         36.888  permil    
-     R(18O) HCO3-        	1.99520e-003	        -4.9858  permil    
-     R(13C) HCO3-        	1.11637e-002	        -1.4758  permil    
-     R(14C) HCO3-        	8.78928e-014	         7.4746  pmc       
-     R(18O) CO3-2        	1.99520e-003	        -4.9858  permil    
-     R(13C) CO3-2        	1.11477e-002	        -2.9087  permil    
-     R(14C) CO3-2        	8.76407e-014	         7.4532  pmc       
-     R(13C) CH4(aq)      	1.10674e-002	        -10.088  permil    
-     R(14C) CH4(aq)      	8.63832e-014	         7.3462  pmc       
-     R(18O) Calcite      	2.05264e-003	         23.661  permil    
-     R(13C) Calcite      	1.11858e-002	        0.50196  permil    
-     R(14C) Calcite      	8.82413e-014	         7.5042  pmc       
-
---------------------------------Isotope Alphas---------------------------------
-
-                                                              1000ln(Alpha)
-                                                         ----------------------
-     Isotope Ratio                   Solution alpha      Solution        25.0 C
-
-Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
-Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
-Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1  -1.3323e-012             0
-Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
-Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1  -1.6926e-009             0
-Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
-Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
-Alpha 13C CH4(aq)/CO2(aq)                         1   4.2188e-012             0
-Alpha 14C CH4(aq)/CO2(aq)                         1  -5.6621e-012             0
-Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
-Alpha 13C Calcite/CO2(aq)                    1.0107        10.641        10.641
-Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	C                5.840e-003  5.823e-003
-	Ca               2.451e-003  2.444e-003
-	[13C]            6.510e-005  6.491e-005
-	[14C]            5.118e-016  5.103e-016
-	[18O]            1.109e-001  1.106e-001
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   6.989      Charge balance
-                                       pe  =  -1.669      Adjusted to redox equilibrium
-                        Activity of water  =   0.998
-                           Ionic strength  =  7.138e-003
-                       Mass of water (kg)  =  9.971e-001
-                 Total alkalinity (eq/kg)  =  4.902e-003
-                       Total CO2 (mol/kg)  =  5.840e-003
-                      Temperature (deg C)  =  25.00
-                  Electrical balance (eq)  = -2.216e-014
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =   9
-                                  Total H  = 1.110126e+002
-                                  Total O  = 5.540996e+001
-
-----------------------------Distribution of species----------------------------
-
-                                               Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
-
-   H3O+           1.111e-007  1.027e-007    -6.954    -6.989    -0.034     (0)  
-   OH-            1.063e-007  9.713e-008    -6.973    -7.013    -0.039     (0)  
-   H2O            5.556e+001  9.980e-001     1.745    -0.001     0.000     18.07
-C(-4)        6.880e-022
-   CH4            6.880e-022  6.891e-022   -21.162   -21.162     0.001     (0)  
-C(4)         5.840e-003
-   HCO3-          4.703e-003  4.303e-003    -2.328    -2.366    -0.039     (0)  
-   CO2            9.958e-004  9.974e-004    -3.002    -3.001     0.001     (0)  
-   CaHCO3+        9.932e-005  9.111e-005    -4.003    -4.040    -0.037     (0)  
-   HC[18O]O2-     9.384e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-     9.384e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   HCO2[18O]-     9.384e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   CaCO3          5.461e-006  5.470e-006    -5.263    -5.262     0.001     (0)  
-   CO[18O]        4.141e-006  4.148e-006    -5.383    -5.382     0.001     (0)  
-   CO3-2          2.801e-006  1.962e-006    -5.553    -5.707    -0.155     (0)  
-   CaHCO2[18O]+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaCO2[18O]     3.268e-008  3.274e-008    -7.486    -7.485     0.001     (0)  
-   HC[18O]O[18O]-  1.872e-008  1.713e-008    -7.728    -7.766    -0.039     (0)  
-   HCO[18O]2-     1.872e-008  1.713e-008    -7.728    -7.766    -0.039     (0)  
-   HC[18O]2O-     1.872e-008  1.713e-008    -7.728    -7.766    -0.039     (0)  
-   CO2[18O]-2     1.677e-008  1.175e-008    -7.776    -7.930    -0.155     (0)  
-Ca           2.451e-003
-   Ca+2           2.345e-003  1.659e-003    -2.630    -2.780    -0.150     (0)  
-   CaHCO3+        9.932e-005  9.111e-005    -4.003    -4.040    -0.037     (0)  
-   CaCO3          5.461e-006  5.470e-006    -5.263    -5.262     0.001     (0)  
-   CaH[13C]O3+    1.109e-006  1.017e-006    -5.955    -5.993    -0.037     (0)  
-   CaHCO2[18O]+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   Ca[13C]O3      6.087e-008  6.097e-008    -7.216    -7.215     0.001     (0)  
-   CaCO2[18O]     3.268e-008  3.274e-008    -7.486    -7.485     0.001     (0)  
-H(0)         3.252e-014
-   H2             1.626e-014  1.629e-014   -13.789   -13.788     0.001     (0)  
-O(0)         0.000e+000
-   O2             0.000e+000  0.000e+000   -64.806   -64.805     0.001     (0)  
-   O[18O]         0.000e+000  0.000e+000   -67.205   -67.204     0.001     (0)  
-[13C](-4)    7.614e-024
-   [13C]H4        7.614e-024  7.627e-024   -23.118   -23.118     0.001     (0)  
-[13C](4)     6.510e-005
-   H[13C]O3-      5.251e-005  4.804e-005    -4.280    -4.318    -0.039     (0)  
-   [13C]O2        1.102e-005  1.104e-005    -4.958    -4.957     0.001     (0)  
-   CaH[13C]O3+    1.109e-006  1.017e-006    -5.955    -5.993    -0.037     (0)  
-   H[13C][18O]O2-  1.048e-007  9.585e-008    -6.980    -7.018    -0.039     (0)  
-   H[13C]O[18O]O-  1.048e-007  9.585e-008    -6.980    -7.018    -0.039     (0)  
-   H[13C]O2[18O]-  1.048e-007  9.585e-008    -6.980    -7.018    -0.039     (0)  
-   Ca[13C]O3      6.087e-008  6.097e-008    -7.216    -7.215     0.001     (0)  
-   [13C]O[18O]    4.583e-008  4.590e-008    -7.339    -7.338     0.001     (0)  
-   [13C]O3-2      3.123e-008  2.188e-008    -7.505    -7.660    -0.155     (0)  
-   CaH[13C][18O]O2+  2.212e-009  2.029e-009    -8.655    -8.693    -0.037     (0)  
-   CaH[13C]O2[18O]+  2.212e-009  2.029e-009    -8.655    -8.693    -0.037     (0)  
-   CaH[13C]O[18O]O+  2.212e-009  2.029e-009    -8.655    -8.693    -0.037     (0)  
-   Ca[13C]O2[18O]  3.644e-010  3.650e-010    -9.438    -9.438     0.001     (0)  
-   H[13C][18O]O[18O]-  2.090e-010  1.912e-010    -9.680    -9.718    -0.039     (0)  
-   H[13C][18O]2O-  2.090e-010  1.912e-010    -9.680    -9.718    -0.039     (0)  
-   H[13C]O[18O]2-  2.090e-010  1.912e-010    -9.680    -9.718    -0.039     (0)  
-   [13C]O2[18O]-2  1.869e-010  1.309e-010    -9.728    -9.883    -0.155     (0)  
-[14C](-4)    5.943e-035
-   [14C]H4        5.943e-035  5.953e-035   -34.226   -34.225     0.001     (0)  
-[14C](4)     5.118e-016
-   H[14C]O3-      4.134e-016  3.782e-016   -15.384   -15.422    -0.039     (0)  
-   [14C]O2        8.602e-017  8.616e-017   -16.065   -16.065     0.001     (0)  
-   CaH[14C]O3+    8.730e-018  8.008e-018   -17.059   -17.096    -0.037     (0)  
-   H[14C][18O]O2-  8.248e-019  7.546e-019   -18.084   -18.122    -0.039     (0)  
-   H[14C]O[18O]O-  8.248e-019  7.546e-019   -18.084   -18.122    -0.039     (0)  
-   H[14C]O2[18O]-  8.248e-019  7.546e-019   -18.084   -18.122    -0.039     (0)  
-   Ca[14C]O3      4.786e-019  4.794e-019   -18.320   -18.319     0.001     (0)  
-   [14C]O[18O]    3.577e-019  3.583e-019   -18.446   -18.446     0.001     (0)  
-   [14C]O3-2      2.455e-019  1.720e-019   -18.610   -18.765    -0.155     (0)  
-   CaH[14C]O2[18O]+  1.742e-020  1.598e-020   -19.759   -19.796    -0.037     (0)  
-   CaH[14C][18O]O2+  1.742e-020  1.598e-020   -19.759   -19.796    -0.037     (0)  
-   CaH[14C]O[18O]O+  1.742e-020  1.598e-020   -19.759   -19.796    -0.037     (0)  
-   Ca[14C]O2[18O]  2.865e-021  2.869e-021   -20.543   -20.542     0.001     (0)  
-   H[14C]O[18O]2-  1.646e-021  1.506e-021   -20.784   -20.822    -0.039     (0)  
-   H[14C][18O]2O-  1.646e-021  1.506e-021   -20.784   -20.822    -0.039     (0)  
-   H[14C][18O]O[18O]-  1.646e-021  1.506e-021   -20.784   -20.822    -0.039     (0)  
-   [14C]O2[18O]-2  1.469e-021  1.029e-021   -20.833   -20.987    -0.155     (0)  
-[18O](-2)    1.109e-001
-   H2[18O]        1.108e-001  1.991e-003    -0.955    -2.701    -1.746     (0)  
-   HCO2[18O]-     9.384e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   HC[18O]O2-     9.384e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-     9.384e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   CO[18O]        4.141e-006  4.148e-006    -5.383    -5.382     0.001     (0)  
-   CaHCO2[18O]+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-[18O](0)     0.000e+000
-   O[18O]         0.000e+000  0.000e+000   -67.205   -67.204     0.001     (0)  
-   [18O]2         0.000e+000  0.000e+000   -70.206   -70.205     0.001     (0)  
-
-------------------------------Saturation indices-------------------------------
-
-	Phase               SI   log IAP   log K(298 K,   1 atm)
-
-	[13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
-	[13C]H4(g)      -20.26    -23.12   -2.86  [13C]H4
-	[13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
-	[13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
-	[14C][18O]2(g)  -19.96    -21.46   -1.50  [14C][18O]2
-	[14C]H4(g)      -31.37    -34.23   -2.86  [14C]H4
-	[14C]O2(g)      -14.60    -16.06   -1.47  [14C]O2
-	[14C]O[18O](g)  -16.98    -18.76   -1.79  [14C]O[18O]
-	[18O]2(g)       -67.92    -70.21   -2.29  [18O]2
-	C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
-	Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
-	Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
-	Ca[13C]O3(s)     -1.96      6.24    8.20  Ca[13C]O3
-	Ca[13C]O[18O]2(s)  -6.86      0.84    7.69  Ca[13C]O[18O]2
-	Ca[14C][18O]3(s) -21.12    -12.97    8.15  Ca[14C][18O]3
-	Ca[14C]O2[18O](s) -15.27     -7.57    7.70  Ca[14C]O2[18O]
-	Ca[14C]O3(s)    -13.06     -4.87    8.19  Ca[14C]O3
-	Ca[14C]O[18O]2(s) -17.96    -10.27    7.69  Ca[14C]O[18O]2
-	CaC[18O]3(s)     -8.07      0.09    8.16  CaC[18O]3
-	CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
-	CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
-	Calcite          -0.01     -8.49   -8.48  CaCO3
-	CH4(g)          -18.30    -21.16   -2.86  CH4
-	CO2(g)           -1.53     -3.00   -1.47  CO2
-	CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-	H2(g)           -10.64    -13.79   -3.15  H2
-	H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
-	H2O(g)           -1.51     -0.00    1.51  H2O
-	O2(g)           -61.91    -64.81   -2.89  O2
-	O[18O](g)       -64.61    -67.51   -2.89  O[18O]
-
-
-Reaction step 87.
-
-Using solution 1.	
-Using solid solution assemblage 1.	With [14C]
-Using reaction 1.	
-
-Reaction 1.	
-
-	 5.000e-004 moles of the following reaction have been added:
-
-	                 Relative
-	Reactant            moles
-
-	CaCO2[18O](s)        0.00608
-	CaCO[18O]2(s)        0.00001
-	CaC[18O]3(s)         0.00000
-	Ca[13C]O2[18O](s)      0.00007
-	Ca[13C]O3(s)         0.01101
-	Ca[13C]O[18O]2(s)      0.00000
-	Ca[13C][18O]3(s)      0.00000
-	Calcite              0.98283
-
-	                 Relative
-	Element             moles
-	C                    0.98893
-	Ca                   1.00000
-	O                    2.99384
-	[13C]                0.01108
-	[18O]                0.00618
-
-----------------------------------User print-----------------------------------
-
-Calcite added:            87  4.3500e-002  5.0000e-004 
-
---------------------------------Solid solutions--------------------------------
-
-
-Solid solution                Component        Moles  Delta moles   Mole fract
-
-Calcite                                    4.11e-002
-                                Calcite    4.04e-002    4.91e-004    9.83e-001
-                          CaCO2[18O](s)    2.48e-004    3.03e-006    6.05e-003
-                          CaCO[18O]2(s)    5.10e-007    6.21e-009    1.24e-005
-                           CaC[18O]3(s)    3.49e-010    4.25e-012    8.50e-009
-                           Ca[13C]O3(s)    4.51e-004    5.50e-006    1.10e-002
-                      Ca[13C]O2[18O](s)    2.78e-006    3.39e-008    6.77e-005
-                      Ca[13C]O[18O]2(s)    5.71e-009    6.96e-011    1.39e-007
-                       Ca[13C][18O]3(s)    3.90e-012    4.76e-014    9.51e-011
-                           Ca[14C]O3(s)    3.52e-015    5.41e-018    8.58e-014
-                      Ca[14C]O2[18O](s)    2.17e-017    3.33e-020    5.28e-016
-                      Ca[14C]O[18O]2(s)    4.45e-020    6.83e-023    1.08e-018
-                       Ca[14C][18O]3(s)    3.05e-023    4.68e-026    7.42e-022
-
---------------------------------Isotope Ratios---------------------------------
-
-            Isotope Ratio	       Ratio	    Input Units
-
-     R(18O)              	1.99521e-003	        -4.9842  permil    
-     R(13C)              	1.11474e-002	        -2.9358  permil    
-     R(14C)              	8.66998e-014	         7.3731  pmc       
-     R(18O) H2O(l)       	1.99520e-003	        -4.9857  permil    
-     R(18O) OH-          	1.92124e-003	        -41.873  permil    
-     R(18O) H3O+         	2.04134e-003	         18.022  permil    
-     R(13C) CO2(aq)      	1.10676e-002	        -10.071  permil    
-     R(14C) CO2(aq)      	8.54624e-014	         7.2679  pmc       
-     R(18O) CO2(aq)      	2.07917e-003	         36.889  permil    
-     R(18O) HCO3-        	1.99520e-003	        -4.9857  permil    
-     R(13C) HCO3-        	1.11639e-002	        -1.4591  permil    
-     R(14C) HCO3-        	8.69559e-014	         7.3949  pmc       
-     R(18O) CO3-2        	1.99520e-003	        -4.9857  permil    
-     R(13C) CO3-2        	1.11479e-002	        -2.8921  permil    
-     R(14C) CO3-2        	8.67065e-014	         7.3737  pmc       
-     R(13C) CH4(aq)      	1.10676e-002	        -10.071  permil    
-     R(14C) CH4(aq)      	8.54624e-014	         7.2679  pmc       
-     R(18O) Calcite      	2.05264e-003	         23.661  permil    
-     R(13C) Calcite      	1.11860e-002	        0.51869  permil    
-     R(14C) Calcite      	8.73007e-014	         7.4242  pmc       
-
---------------------------------Isotope Alphas---------------------------------
-
-                                                              1000ln(Alpha)
-                                                         ----------------------
-     Isotope Ratio                   Solution alpha      Solution        25.0 C
-
-Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
-Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
-Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1   -4.996e-012             0
-Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
-Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1  -1.7017e-009             0
-Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
-Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
-Alpha 13C CH4(aq)/CO2(aq)                         1  -2.7756e-012             0
-Alpha 14C CH4(aq)/CO2(aq)                         1   -1.088e-011             0
-Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
-Alpha 13C Calcite/CO2(aq)                    1.0107        10.641        10.641
-Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	C                5.840e-003  5.823e-003
-	Ca               2.451e-003  2.444e-003
-	[13C]            6.510e-005  6.491e-005
-	[14C]            5.063e-016  5.048e-016
-	[18O]            1.109e-001  1.106e-001
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   6.989      Charge balance
-                                       pe  =  -1.102      Adjusted to redox equilibrium
-                        Activity of water  =   0.998
-                           Ionic strength  =  7.138e-003
-                       Mass of water (kg)  =  9.971e-001
-                 Total alkalinity (eq/kg)  =  4.902e-003
-                       Total CO2 (mol/kg)  =  5.840e-003
-                      Temperature (deg C)  =  25.00
-                  Electrical balance (eq)  = -2.217e-014
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =   9
-                                  Total H  = 1.110126e+002
-                                  Total O  = 5.540996e+001
-
-----------------------------Distribution of species----------------------------
-
-                                               Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
-
-   H3O+           1.111e-007  1.027e-007    -6.954    -6.989    -0.034     (0)  
-   OH-            1.063e-007  9.713e-008    -6.973    -7.013    -0.039     (0)  
-   H2O            5.556e+001  9.980e-001     1.745    -0.001     0.000     18.07
-C(-4)        2.007e-026
-   CH4            2.007e-026  2.010e-026   -25.698   -25.697     0.001     (0)  
-C(4)         5.840e-003
-   HCO3-          4.703e-003  4.303e-003    -2.328    -2.366    -0.039     (0)  
-   CO2            9.958e-004  9.974e-004    -3.002    -3.001     0.001     (0)  
-   CaHCO3+        9.932e-005  9.111e-005    -4.003    -4.040    -0.037     (0)  
-   HCO[18O]O-     9.384e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   HCO2[18O]-     9.384e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   HC[18O]O2-     9.384e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   CaCO3          5.461e-006  5.470e-006    -5.263    -5.262     0.001     (0)  
-   CO[18O]        4.141e-006  4.148e-006    -5.383    -5.382     0.001     (0)  
-   CO3-2          2.801e-006  1.962e-006    -5.553    -5.707    -0.155     (0)  
-   CaHCO2[18O]+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaCO2[18O]     3.268e-008  3.274e-008    -7.486    -7.485     0.001     (0)  
-   HC[18O]O[18O]-  1.872e-008  1.713e-008    -7.728    -7.766    -0.039     (0)  
-   HCO[18O]2-     1.872e-008  1.713e-008    -7.728    -7.766    -0.039     (0)  
-   HC[18O]2O-     1.872e-008  1.713e-008    -7.728    -7.766    -0.039     (0)  
-   CO2[18O]-2     1.677e-008  1.175e-008    -7.776    -7.930    -0.155     (0)  
-Ca           2.451e-003
-   Ca+2           2.345e-003  1.659e-003    -2.630    -2.780    -0.150     (0)  
-   CaHCO3+        9.932e-005  9.111e-005    -4.003    -4.040    -0.037     (0)  
-   CaCO3          5.461e-006  5.470e-006    -5.263    -5.262     0.001     (0)  
-   CaH[13C]O3+    1.109e-006  1.017e-006    -5.955    -5.993    -0.037     (0)  
-   CaHCO2[18O]+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   Ca[13C]O3      6.087e-008  6.097e-008    -7.216    -7.215     0.001     (0)  
-   CaCO2[18O]     3.268e-008  3.274e-008    -7.486    -7.485     0.001     (0)  
-H(0)         2.390e-015
-   H2             1.195e-015  1.197e-015   -14.923   -14.922     0.001     (0)  
-O(0)         0.000e+000
-   O2             0.000e+000  0.000e+000   -62.539   -62.538     0.001     (0)  
-   O[18O]         0.000e+000  0.000e+000   -64.938   -64.937     0.001     (0)  
-[13C](-4)    2.221e-028
-   [13C]H4        2.221e-028  2.224e-028   -27.653   -27.653     0.001     (0)  
-[13C](4)     6.510e-005
-   H[13C]O3-      5.251e-005  4.804e-005    -4.280    -4.318    -0.039     (0)  
-   [13C]O2        1.102e-005  1.104e-005    -4.958    -4.957     0.001     (0)  
-   CaH[13C]O3+    1.109e-006  1.017e-006    -5.955    -5.993    -0.037     (0)  
-   H[13C]O[18O]O-  1.048e-007  9.585e-008    -6.980    -7.018    -0.039     (0)  
-   H[13C]O2[18O]-  1.048e-007  9.585e-008    -6.980    -7.018    -0.039     (0)  
-   H[13C][18O]O2-  1.048e-007  9.585e-008    -6.980    -7.018    -0.039     (0)  
-   Ca[13C]O3      6.087e-008  6.097e-008    -7.216    -7.215     0.001     (0)  
-   [13C]O[18O]    4.583e-008  4.590e-008    -7.339    -7.338     0.001     (0)  
-   [13C]O3-2      3.123e-008  2.188e-008    -7.505    -7.660    -0.155     (0)  
-   CaH[13C]O2[18O]+  2.212e-009  2.029e-009    -8.655    -8.693    -0.037     (0)  
-   CaH[13C]O[18O]O+  2.212e-009  2.029e-009    -8.655    -8.693    -0.037     (0)  
-   CaH[13C][18O]O2+  2.212e-009  2.029e-009    -8.655    -8.693    -0.037     (0)  
-   Ca[13C]O2[18O]  3.644e-010  3.650e-010    -9.438    -9.438     0.001     (0)  
-   H[13C][18O]O[18O]-  2.090e-010  1.912e-010    -9.680    -9.718    -0.039     (0)  
-   H[13C][18O]2O-  2.090e-010  1.912e-010    -9.680    -9.718    -0.039     (0)  
-   H[13C]O[18O]2-  2.090e-010  1.912e-010    -9.680    -9.718    -0.039     (0)  
-   [13C]O2[18O]-2  1.869e-010  1.309e-010    -9.728    -9.883    -0.155     (0)  
-[14C](-4)    1.715e-039
-   [14C]H4        1.715e-039  1.718e-039   -38.766   -38.765     0.001     (0)  
-[14C](4)     5.063e-016
-   H[14C]O3-      4.090e-016  3.742e-016   -15.388   -15.427    -0.039     (0)  
-   [14C]O2        8.510e-017  8.524e-017   -16.070   -16.069     0.001     (0)  
-   CaH[14C]O3+    8.637e-018  7.923e-018   -17.064   -17.101    -0.037     (0)  
-   H[14C][18O]O2-  8.160e-019  7.466e-019   -18.088   -18.127    -0.039     (0)  
-   H[14C]O[18O]O-  8.160e-019  7.466e-019   -18.088   -18.127    -0.039     (0)  
-   H[14C]O2[18O]-  8.160e-019  7.466e-019   -18.088   -18.127    -0.039     (0)  
-   Ca[14C]O3      4.735e-019  4.742e-019   -18.325   -18.324     0.001     (0)  
-   [14C]O[18O]    3.539e-019  3.545e-019   -18.451   -18.450     0.001     (0)  
-   [14C]O3-2      2.429e-019  1.701e-019   -18.615   -18.769    -0.155     (0)  
-   CaH[14C]O2[18O]+  1.723e-020  1.581e-020   -19.764   -19.801    -0.037     (0)  
-   CaH[14C][18O]O2+  1.723e-020  1.581e-020   -19.764   -19.801    -0.037     (0)  
-   CaH[14C]O[18O]O+  1.723e-020  1.581e-020   -19.764   -19.801    -0.037     (0)  
-   Ca[14C]O2[18O]  2.834e-021  2.839e-021   -20.548   -20.547     0.001     (0)  
-   H[14C][18O]2O-  1.628e-021  1.490e-021   -20.788   -20.827    -0.039     (0)  
-   H[14C][18O]O[18O]-  1.628e-021  1.490e-021   -20.788   -20.827    -0.039     (0)  
-   H[14C]O[18O]2-  1.628e-021  1.490e-021   -20.788   -20.827    -0.039     (0)  
-   [14C]O2[18O]-2  1.454e-021  1.018e-021   -20.837   -20.992    -0.155     (0)  
-[18O](-2)    1.109e-001
-   H2[18O]        1.108e-001  1.991e-003    -0.955    -2.701    -1.746     (0)  
-   HCO2[18O]-     9.384e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   HC[18O]O2-     9.384e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-     9.384e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   CO[18O]        4.141e-006  4.148e-006    -5.383    -5.382     0.001     (0)  
-   CaHCO2[18O]+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-[18O](0)     0.000e+000
-   O[18O]         0.000e+000  0.000e+000   -64.938   -64.937     0.001     (0)  
-   [18O]2         0.000e+000  0.000e+000   -67.939   -67.938     0.001     (0)  
-
-------------------------------Saturation indices-------------------------------
-
-	Phase               SI   log IAP   log K(298 K,   1 atm)
-
-	[13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
-	[13C]H4(g)      -24.79    -27.65   -2.86  [13C]H4
-	[13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
-	[13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
-	[14C][18O]2(g)  -19.97    -21.47   -1.50  [14C][18O]2
-	[14C]H4(g)      -35.91    -38.77   -2.86  [14C]H4
-	[14C]O2(g)      -14.60    -16.07   -1.47  [14C]O2
-	[14C]O[18O](g)  -16.98    -18.77   -1.79  [14C]O[18O]
-	[18O]2(g)       -65.65    -67.94   -2.29  [18O]2
-	C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
-	Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
-	Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
-	Ca[13C]O3(s)     -1.96      6.24    8.20  Ca[13C]O3
-	Ca[13C]O[18O]2(s)  -6.86      0.84    7.69  Ca[13C]O[18O]2
-	Ca[14C][18O]3(s) -21.13    -12.97    8.15  Ca[14C][18O]3
-	Ca[14C]O2[18O](s) -15.28     -7.57    7.70  Ca[14C]O2[18O]
-	Ca[14C]O3(s)    -13.07     -4.87    8.19  Ca[14C]O3
-	Ca[14C]O[18O]2(s) -17.96    -10.27    7.69  Ca[14C]O[18O]2
-	CaC[18O]3(s)     -8.07      0.09    8.16  CaC[18O]3
-	CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
-	CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
-	Calcite          -0.01     -8.49   -8.48  CaCO3
-	CH4(g)          -22.84    -25.70   -2.86  CH4
-	CO2(g)           -1.53     -3.00   -1.47  CO2
-	CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-	H2(g)           -11.77    -14.92   -3.15  H2
-	H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
-	H2O(g)           -1.51     -0.00    1.51  H2O
-	O2(g)           -59.65    -62.54   -2.89  O2
-	O[18O](g)       -62.35    -65.24   -2.89  O[18O]
-
-
-Reaction step 88.
-
-Using solution 1.	
-Using solid solution assemblage 1.	With [14C]
-Using reaction 1.	
-
-Reaction 1.	
-
-	 5.000e-004 moles of the following reaction have been added:
-
-	                 Relative
-	Reactant            moles
-
-	CaCO2[18O](s)        0.00608
-	CaCO[18O]2(s)        0.00001
-	CaC[18O]3(s)         0.00000
-	Ca[13C]O2[18O](s)      0.00007
-	Ca[13C]O3(s)         0.01101
-	Ca[13C]O[18O]2(s)      0.00000
-	Ca[13C][18O]3(s)      0.00000
-	Calcite              0.98283
-
-	                 Relative
-	Element             moles
-	C                    0.98893
-	Ca                   1.00000
-	O                    2.99384
-	[13C]                0.01108
-	[18O]                0.00618
-
-----------------------------------User print-----------------------------------
-
-Calcite added:            88  4.4000e-002  5.0000e-004 
-
---------------------------------Solid solutions--------------------------------
-
-
-Solid solution                Component        Moles  Delta moles   Mole fract
-
-Calcite                                    4.16e-002
-                                Calcite    4.08e-002    4.91e-004    9.83e-001
-                          CaCO2[18O](s)    2.52e-004    3.03e-006    6.05e-003
-                          CaCO[18O]2(s)    5.16e-007    6.21e-009    1.24e-005
-                           CaC[18O]3(s)    3.53e-010    4.25e-012    8.50e-009
-                           Ca[13C]O3(s)    4.57e-004    5.50e-006    1.10e-002
-                      Ca[13C]O2[18O](s)    2.81e-006    3.39e-008    6.77e-005
-                      Ca[13C]O[18O]2(s)    5.78e-009    6.96e-011    1.39e-007
-                       Ca[13C][18O]3(s)    3.95e-012    4.76e-014    9.51e-011
-                           Ca[14C]O3(s)    3.53e-015    5.29e-018    8.49e-014
-                      Ca[14C]O2[18O](s)    2.17e-017    3.26e-020    5.23e-016
-                      Ca[14C]O[18O]2(s)    4.46e-020    6.69e-023    1.07e-018
-                       Ca[14C][18O]3(s)    3.05e-023    4.58e-026    7.34e-022
-
---------------------------------Isotope Ratios---------------------------------
-
-            Isotope Ratio	       Ratio	    Input Units
-
-     R(18O)              	1.99521e-003	         -4.984  permil    
-     R(13C)              	1.11476e-002	        -2.9195  permil    
-     R(14C)              	8.57853e-014	         7.2954  pmc       
-     R(18O) H2O(l)       	1.99520e-003	        -4.9856  permil    
-     R(18O) OH-          	1.92124e-003	        -41.873  permil    
-     R(18O) H3O+         	2.04134e-003	         18.022  permil    
-     R(18O) O2(aq)       	1.99520e-003	        -4.9856  permil    
-     R(13C) CO2(aq)      	1.10678e-002	        -10.055  permil    
-     R(14C) CO2(aq)      	8.45609e-014	         7.1912  pmc       
-     R(18O) CO2(aq)      	2.07917e-003	         36.889  permil    
-     R(18O) HCO3-        	1.99520e-003	        -4.9856  permil    
-     R(13C) HCO3-        	1.11641e-002	        -1.4427  permil    
-     R(14C) HCO3-        	8.60387e-014	         7.3169  pmc       
-     R(18O) CO3-2        	1.99520e-003	        -4.9856  permil    
-     R(13C) CO3-2        	1.11480e-002	        -2.8758  permil    
-     R(14C) CO3-2        	8.57919e-014	         7.2959  pmc       
-     R(18O) Calcite      	2.05264e-003	         23.661  permil    
-     R(13C) Calcite      	1.11862e-002	        0.53506  permil    
-     R(14C) Calcite      	8.63798e-014	         7.3459  pmc       
-
---------------------------------Isotope Alphas---------------------------------
-
-                                                              1000ln(Alpha)
-                                                         ----------------------
-     Isotope Ratio                   Solution alpha      Solution        25.0 C
-
-Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
-Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
-Alpha 18O O2(aq)/H2O(l)                           1  -2.2639e-009             0
-Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1  -1.7764e-012             0
-Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
-Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1   -1.625e-009             0
-Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
-Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
-Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
-Alpha 13C Calcite/CO2(aq)                    1.0107        10.641        10.641
-Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	C                5.840e-003  5.823e-003
-	Ca               2.451e-003  2.444e-003
-	[13C]            6.510e-005  6.491e-005
-	[14C]            5.010e-016  4.995e-016
-	[18O]            1.109e-001  1.106e-001
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   6.989      Charge balance
-                                       pe  =  11.024      Adjusted to redox equilibrium
-                        Activity of water  =   0.998
-                           Ionic strength  =  7.138e-003
-                       Mass of water (kg)  =  9.971e-001
-                 Total alkalinity (eq/kg)  =  4.902e-003
-                       Total CO2 (mol/kg)  =  5.840e-003
-                      Temperature (deg C)  =  25.00
-                  Electrical balance (eq)  = -2.216e-014
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  21
-                                  Total H  = 1.110126e+002
-                                  Total O  = 5.540996e+001
-
-----------------------------Distribution of species----------------------------
-
-                                               Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
-
-   H3O+           1.111e-007  1.027e-007    -6.954    -6.989    -0.034     (0)  
-   OH-            1.063e-007  9.713e-008    -6.973    -7.013    -0.039     (0)  
-   H2O            5.556e+001  9.980e-001     1.745    -0.001     0.000     18.07
-C(-4)        0.000e+000
-   CH4            0.000e+000  0.000e+000  -122.707  -122.706     0.001     (0)  
-C(4)         5.840e-003
-   HCO3-          4.703e-003  4.303e-003    -2.328    -2.366    -0.039     (0)  
-   CO2            9.958e-004  9.974e-004    -3.002    -3.001     0.001     (0)  
-   CaHCO3+        9.932e-005  9.111e-005    -4.003    -4.040    -0.037     (0)  
-   HCO2[18O]-     9.384e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   HC[18O]O2-     9.384e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-     9.384e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   CaCO3          5.461e-006  5.470e-006    -5.263    -5.262     0.001     (0)  
-   CO[18O]        4.141e-006  4.148e-006    -5.383    -5.382     0.001     (0)  
-   CO3-2          2.801e-006  1.962e-006    -5.553    -5.707    -0.155     (0)  
-   CaHCO2[18O]+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaCO2[18O]     3.268e-008  3.274e-008    -7.486    -7.485     0.001     (0)  
-   HC[18O]O[18O]-  1.872e-008  1.713e-008    -7.728    -7.766    -0.039     (0)  
-   HCO[18O]2-     1.872e-008  1.713e-008    -7.728    -7.766    -0.039     (0)  
-   HC[18O]2O-     1.872e-008  1.713e-008    -7.728    -7.766    -0.039     (0)  
-   CO2[18O]-2     1.677e-008  1.175e-008    -7.776    -7.930    -0.155     (0)  
-Ca           2.451e-003
-   Ca+2           2.345e-003  1.659e-003    -2.630    -2.780    -0.150     (0)  
-   CaHCO3+        9.932e-005  9.111e-005    -4.003    -4.040    -0.037     (0)  
-   CaCO3          5.461e-006  5.470e-006    -5.263    -5.262     0.001     (0)  
-   CaH[13C]O3+    1.109e-006  1.017e-006    -5.955    -5.993    -0.037     (0)  
-   CaHCO2[18O]+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   Ca[13C]O3      6.087e-008  6.097e-008    -7.216    -7.215     0.001     (0)  
-   CaCO2[18O]     3.268e-008  3.274e-008    -7.486    -7.485     0.001     (0)  
-H(0)         1.337e-039
-   H2             6.684e-040  6.695e-040   -39.175   -39.174     0.001     (0)  
-O(0)         1.857e-014
-   O2             9.247e-015  9.262e-015   -14.034   -14.033     0.001     (0)  
-   O[18O]         3.690e-017  3.696e-017   -16.433   -16.432     0.001     (0)  
-[13C](-4)    0.000e+000
-   [13C]H4        0.000e+000  0.000e+000  -124.663  -124.662     0.001     (0)  
-[13C](4)     6.510e-005
-   H[13C]O3-      5.251e-005  4.804e-005    -4.280    -4.318    -0.039     (0)  
-   [13C]O2        1.102e-005  1.104e-005    -4.958    -4.957     0.001     (0)  
-   CaH[13C]O3+    1.109e-006  1.017e-006    -5.955    -5.993    -0.037     (0)  
-   H[13C]O2[18O]-  1.048e-007  9.585e-008    -6.980    -7.018    -0.039     (0)  
-   H[13C][18O]O2-  1.048e-007  9.585e-008    -6.980    -7.018    -0.039     (0)  
-   H[13C]O[18O]O-  1.048e-007  9.585e-008    -6.980    -7.018    -0.039     (0)  
-   Ca[13C]O3      6.087e-008  6.097e-008    -7.216    -7.215     0.001     (0)  
-   [13C]O[18O]    4.583e-008  4.591e-008    -7.339    -7.338     0.001     (0)  
-   [13C]O3-2      3.123e-008  2.188e-008    -7.505    -7.660    -0.155     (0)  
-   CaH[13C]O[18O]O+  2.212e-009  2.029e-009    -8.655    -8.693    -0.037     (0)  
-   CaH[13C][18O]O2+  2.212e-009  2.029e-009    -8.655    -8.693    -0.037     (0)  
-   CaH[13C]O2[18O]+  2.212e-009  2.029e-009    -8.655    -8.693    -0.037     (0)  
-   Ca[13C]O2[18O]  3.644e-010  3.650e-010    -9.438    -9.438     0.001     (0)  
-   H[13C][18O]O[18O]-  2.090e-010  1.912e-010    -9.680    -9.718    -0.039     (0)  
-   H[13C][18O]2O-  2.090e-010  1.912e-010    -9.680    -9.718    -0.039     (0)  
-   H[13C]O[18O]2-  2.090e-010  1.912e-010    -9.680    -9.718    -0.039     (0)  
-   [13C]O2[18O]-2  1.869e-010  1.309e-010    -9.728    -9.883    -0.155     (0)  
-[14C](-4)    0.000e+000
-   [14C]H4        0.000e+000  0.000e+000  -135.780  -135.779     0.001     (0)  
-[14C](4)     5.010e-016
-   H[14C]O3-      4.047e-016  3.702e-016   -15.393   -15.432    -0.039     (0)  
-   [14C]O2        8.421e-017  8.434e-017   -16.075   -16.074     0.001     (0)  
-   CaH[14C]O3+    8.546e-018  7.839e-018   -17.068   -17.106    -0.037     (0)  
-   H[14C][18O]O2-  8.074e-019  7.387e-019   -18.093   -18.132    -0.039     (0)  
-   H[14C]O[18O]O-  8.074e-019  7.387e-019   -18.093   -18.132    -0.039     (0)  
-   H[14C]O2[18O]-  8.074e-019  7.387e-019   -18.093   -18.132    -0.039     (0)  
-   Ca[14C]O3      4.685e-019  4.692e-019   -18.329   -18.329     0.001     (0)  
-   [14C]O[18O]    3.502e-019  3.507e-019   -18.456   -18.455     0.001     (0)  
-   [14C]O3-2      2.403e-019  1.684e-019   -18.619   -18.774    -0.155     (0)  
-   CaH[14C]O2[18O]+  1.705e-020  1.564e-020   -19.768   -19.806    -0.037     (0)  
-   CaH[14C][18O]O2+  1.705e-020  1.564e-020   -19.768   -19.806    -0.037     (0)  
-   CaH[14C]O[18O]O+  1.705e-020  1.564e-020   -19.768   -19.806    -0.037     (0)  
-   Ca[14C]O2[18O]  2.804e-021  2.809e-021   -20.552   -20.551     0.001     (0)  
-   H[14C][18O]O[18O]-  1.611e-021  1.474e-021   -20.793   -20.832    -0.039     (0)  
-   H[14C]O[18O]2-  1.611e-021  1.474e-021   -20.793   -20.832    -0.039     (0)  
-   H[14C][18O]2O-  1.611e-021  1.474e-021   -20.793   -20.832    -0.039     (0)  
-   [14C]O2[18O]-2  1.438e-021  1.008e-021   -20.842   -20.997    -0.155     (0)  
-[18O](-2)    1.109e-001
-   H2[18O]        1.108e-001  1.991e-003    -0.955    -2.701    -1.746     (0)  
-   HCO2[18O]-     9.384e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   HC[18O]O2-     9.384e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-     9.384e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   CO[18O]        4.141e-006  4.148e-006    -5.383    -5.382     0.001     (0)  
-   CaHCO2[18O]+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-[18O](0)     3.697e-017
-   O[18O]         3.690e-017  3.696e-017   -16.433   -16.432     0.001     (0)  
-   [18O]2         3.681e-020  3.687e-020   -19.434   -19.433     0.001     (0)  
-
-------------------------------Saturation indices-------------------------------
-
-	Phase               SI   log IAP   log K(298 K,   1 atm)
-
-	[13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
-	[13C]H4(g)     -121.80   -124.66   -2.86  [13C]H4
-	[13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
-	[13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
-	[14C][18O]2(g)  -19.97    -21.47   -1.50  [14C][18O]2
-	[14C]H4(g)     -132.92   -135.78   -2.86  [14C]H4
-	[14C]O2(g)      -14.61    -16.07   -1.47  [14C]O2
-	[14C]O[18O](g)  -16.99    -18.77   -1.79  [14C]O[18O]
-	[18O]2(g)       -17.14    -19.43   -2.29  [18O]2
-	C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
-	Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
-	Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
-	Ca[13C]O3(s)     -1.96      6.24    8.20  Ca[13C]O3
-	Ca[13C]O[18O]2(s)  -6.86      0.84    7.69  Ca[13C]O[18O]2
-	Ca[14C][18O]3(s) -21.13    -12.98    8.15  Ca[14C][18O]3
-	Ca[14C]O2[18O](s) -15.28     -7.58    7.70  Ca[14C]O2[18O]
-	Ca[14C]O3(s)    -13.07     -4.88    8.19  Ca[14C]O3
-	Ca[14C]O[18O]2(s) -17.97    -10.28    7.69  Ca[14C]O[18O]2
-	CaC[18O]3(s)     -8.07      0.09    8.16  CaC[18O]3
-	CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
-	CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
-	Calcite          -0.01     -8.49   -8.48  CaCO3
-	CH4(g)         -119.85   -122.71   -2.86  CH4
-	CO2(g)           -1.53     -3.00   -1.47  CO2
-	CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-	H2(g)           -36.02    -39.17   -3.15  H2
-	H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
-	H2O(g)           -1.51     -0.00    1.51  H2O
-	O2(g)           -11.14    -14.03   -2.89  O2
-	O[18O](g)       -13.84    -16.73   -2.89  O[18O]
-
-
-Reaction step 89.
-
-Using solution 1.	
-Using solid solution assemblage 1.	With [14C]
-Using reaction 1.	
-
-Reaction 1.	
-
-	 5.000e-004 moles of the following reaction have been added:
-
-	                 Relative
-	Reactant            moles
-
-	CaCO2[18O](s)        0.00608
-	CaCO[18O]2(s)        0.00001
-	CaC[18O]3(s)         0.00000
-	Ca[13C]O2[18O](s)      0.00007
-	Ca[13C]O3(s)         0.01101
-	Ca[13C]O[18O]2(s)      0.00000
-	Ca[13C][18O]3(s)      0.00000
-	Calcite              0.98283
-
-	                 Relative
-	Element             moles
-	C                    0.98893
-	Ca                   1.00000
-	O                    2.99384
-	[13C]                0.01108
-	[18O]                0.00618
-
-----------------------------------User print-----------------------------------
-
-Calcite added:            89  4.4500e-002  5.0000e-004 
-
---------------------------------Solid solutions--------------------------------
-
-
-Solid solution                Component        Moles  Delta moles   Mole fract
-
-Calcite                                    4.21e-002
-                                Calcite    4.13e-002    4.91e-004    9.83e-001
-                          CaCO2[18O](s)    2.55e-004    3.03e-006    6.05e-003
-                          CaCO[18O]2(s)    5.22e-007    6.21e-009    1.24e-005
-                           CaC[18O]3(s)    3.57e-010    4.25e-012    8.50e-009
-                           Ca[13C]O3(s)    4.62e-004    5.50e-006    1.10e-002
-                      Ca[13C]O2[18O](s)    2.85e-006    3.39e-008    6.77e-005
-                      Ca[13C]O[18O]2(s)    5.84e-009    6.96e-011    1.39e-007
-                       Ca[13C][18O]3(s)    4.00e-012    4.76e-014    9.51e-011
-                           Ca[14C]O3(s)    3.53e-015    5.18e-018    8.40e-014
-                      Ca[14C]O2[18O](s)    2.18e-017    3.19e-020    5.17e-016
-                      Ca[14C]O[18O]2(s)    4.47e-020    6.55e-023    1.06e-018
-                       Ca[14C][18O]3(s)    3.06e-023    4.48e-026    7.27e-022
-
---------------------------------Isotope Ratios---------------------------------
-
-            Isotope Ratio	       Ratio	    Input Units
-
-     R(18O)              	1.99521e-003	        -4.9839  permil    
-     R(13C)              	1.11477e-002	        -2.9035  permil    
-     R(14C)              	8.48899e-014	         7.2192  pmc       
-     R(18O) H2O(l)       	1.99520e-003	        -4.9854  permil    
-     R(18O) OH-          	1.92124e-003	        -41.873  permil    
-     R(18O) H3O+         	2.04134e-003	         18.023  permil    
-     R(18O) O2(aq)       	1.99520e-003	        -4.9854  permil    
-     R(13C) CO2(aq)      	1.10680e-002	        -10.039  permil    
-     R(14C) CO2(aq)      	8.36783e-014	         7.1162  pmc       
-     R(18O) CO2(aq)      	2.07917e-003	         36.889  permil    
-     R(18O) HCO3-        	1.99520e-003	        -4.9854  permil    
-     R(13C) HCO3-        	1.11642e-002	        -1.4267  permil    
-     R(14C) HCO3-        	8.51407e-014	         7.2405  pmc       
-     R(18O) CO3-2        	1.99520e-003	        -4.9854  permil    
-     R(13C) CO3-2        	1.11482e-002	        -2.8598  permil    
-     R(14C) CO3-2        	8.48965e-014	         7.2198  pmc       
-     R(18O) Calcite      	2.05265e-003	         23.661  permil    
-     R(13C) Calcite      	1.11864e-002	         0.5511  permil    
-     R(14C) Calcite      	8.54783e-014	         7.2693  pmc       
-
---------------------------------Isotope Alphas---------------------------------
-
-                                                              1000ln(Alpha)
-                                                         ----------------------
-     Isotope Ratio                   Solution alpha      Solution        25.0 C
-
-Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
-Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
-Alpha 18O O2(aq)/H2O(l)                           1  -2.2655e-009             0
-Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1  -3.2196e-012             0
-Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
-Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1  -1.6528e-009             0
-Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
-Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
-Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
-Alpha 13C Calcite/CO2(aq)                    1.0107        10.641        10.641
-Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	C                5.840e-003  5.823e-003
-	Ca               2.451e-003  2.444e-003
-	[13C]            6.510e-005  6.491e-005
-	[14C]            4.957e-016  4.943e-016
-	[18O]            1.109e-001  1.106e-001
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   6.989      Charge balance
-                                       pe  =  10.989      Adjusted to redox equilibrium
-                        Activity of water  =   0.998
-                           Ionic strength  =  7.138e-003
-                       Mass of water (kg)  =  9.971e-001
-                 Total alkalinity (eq/kg)  =  4.902e-003
-                       Total CO2 (mol/kg)  =  5.840e-003
-                      Temperature (deg C)  =  25.00
-                  Electrical balance (eq)  = -2.218e-014
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =   9
-                                  Total H  = 1.110126e+002
-                                  Total O  = 5.540996e+001
-
-----------------------------Distribution of species----------------------------
-
-                                               Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
-
-   H3O+           1.111e-007  1.027e-007    -6.954    -6.989    -0.034     (0)  
-   OH-            1.063e-007  9.713e-008    -6.973    -7.013    -0.039     (0)  
-   H2O            5.556e+001  9.980e-001     1.745    -0.001     0.000     18.07
-C(-4)        0.000e+000
-   CH4            0.000e+000  0.000e+000  -122.421  -122.420     0.001     (0)  
-C(4)         5.840e-003
-   HCO3-          4.703e-003  4.303e-003    -2.328    -2.366    -0.039     (0)  
-   CO2            9.958e-004  9.974e-004    -3.002    -3.001     0.001     (0)  
-   CaHCO3+        9.932e-005  9.111e-005    -4.003    -4.040    -0.037     (0)  
-   HC[18O]O2-     9.384e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-     9.384e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   HCO2[18O]-     9.384e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   CaCO3          5.461e-006  5.470e-006    -5.263    -5.262     0.001     (0)  
-   CO[18O]        4.141e-006  4.148e-006    -5.383    -5.382     0.001     (0)  
-   CO3-2          2.801e-006  1.962e-006    -5.553    -5.707    -0.155     (0)  
-   CaHCO2[18O]+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaCO2[18O]     3.268e-008  3.274e-008    -7.486    -7.485     0.001     (0)  
-   HC[18O]O[18O]-  1.872e-008  1.713e-008    -7.728    -7.766    -0.039     (0)  
-   HCO[18O]2-     1.872e-008  1.713e-008    -7.728    -7.766    -0.039     (0)  
-   HC[18O]2O-     1.872e-008  1.713e-008    -7.728    -7.766    -0.039     (0)  
-   CO2[18O]-2     1.677e-008  1.175e-008    -7.776    -7.930    -0.155     (0)  
-Ca           2.451e-003
-   Ca+2           2.345e-003  1.659e-003    -2.630    -2.780    -0.150     (0)  
-   CaHCO3+        9.932e-005  9.111e-005    -4.003    -4.040    -0.037     (0)  
-   CaCO3          5.461e-006  5.470e-006    -5.263    -5.262     0.001     (0)  
-   CaH[13C]O3+    1.109e-006  1.017e-006    -5.955    -5.993    -0.037     (0)  
-   CaHCO2[18O]+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   Ca[13C]O3      6.088e-008  6.098e-008    -7.216    -7.215     0.001     (0)  
-   CaCO2[18O]     3.268e-008  3.274e-008    -7.486    -7.485     0.001     (0)  
-H(0)         1.576e-039
-   H2             7.879e-040  7.892e-040   -39.104   -39.103     0.001     (0)  
-O(0)         1.336e-014
-   O2             6.655e-015  6.666e-015   -14.177   -14.176     0.001     (0)  
-   O[18O]         2.655e-017  2.660e-017   -16.576   -16.575     0.001     (0)  
-[13C](-4)    0.000e+000
-   [13C]H4        0.000e+000  0.000e+000  -124.377  -124.376     0.001     (0)  
-[13C](4)     6.510e-005
-   H[13C]O3-      5.251e-005  4.804e-005    -4.280    -4.318    -0.039     (0)  
-   [13C]O2        1.102e-005  1.104e-005    -4.958    -4.957     0.001     (0)  
-   CaH[13C]O3+    1.109e-006  1.017e-006    -5.955    -5.993    -0.037     (0)  
-   H[13C][18O]O2-  1.048e-007  9.585e-008    -6.980    -7.018    -0.039     (0)  
-   H[13C]O[18O]O-  1.048e-007  9.585e-008    -6.980    -7.018    -0.039     (0)  
-   H[13C]O2[18O]-  1.048e-007  9.585e-008    -6.980    -7.018    -0.039     (0)  
-   Ca[13C]O3      6.088e-008  6.098e-008    -7.216    -7.215     0.001     (0)  
-   [13C]O[18O]    4.583e-008  4.591e-008    -7.339    -7.338     0.001     (0)  
-   [13C]O3-2      3.123e-008  2.188e-008    -7.505    -7.660    -0.155     (0)  
-   CaH[13C][18O]O2+  2.212e-009  2.030e-009    -8.655    -8.693    -0.037     (0)  
-   CaH[13C]O2[18O]+  2.212e-009  2.030e-009    -8.655    -8.693    -0.037     (0)  
-   CaH[13C]O[18O]O+  2.212e-009  2.030e-009    -8.655    -8.693    -0.037     (0)  
-   Ca[13C]O2[18O]  3.644e-010  3.650e-010    -9.438    -9.438     0.001     (0)  
-   H[13C][18O]O[18O]-  2.090e-010  1.912e-010    -9.680    -9.718    -0.039     (0)  
-   H[13C][18O]2O-  2.090e-010  1.912e-010    -9.680    -9.718    -0.039     (0)  
-   H[13C]O[18O]2-  2.090e-010  1.912e-010    -9.680    -9.718    -0.039     (0)  
-   [13C]O2[18O]-2  1.869e-010  1.309e-010    -9.728    -9.883    -0.155     (0)  
-[14C](-4)    0.000e+000
-   [14C]H4        0.000e+000  0.000e+000  -135.498  -135.498     0.001     (0)  
-[14C](4)     4.957e-016
-   H[14C]O3-      4.005e-016  3.664e-016   -15.397   -15.436    -0.039     (0)  
-   [14C]O2        8.333e-017  8.346e-017   -16.079   -16.079     0.001     (0)  
-   CaH[14C]O3+    8.456e-018  7.757e-018   -17.073   -17.110    -0.037     (0)  
-   H[14C][18O]O2-  7.990e-019  7.310e-019   -18.097   -18.136    -0.039     (0)  
-   H[14C]O[18O]O-  7.990e-019  7.310e-019   -18.097   -18.136    -0.039     (0)  
-   H[14C]O2[18O]-  7.990e-019  7.310e-019   -18.097   -18.136    -0.039     (0)  
-   Ca[14C]O3      4.636e-019  4.643e-019   -18.334   -18.333     0.001     (0)  
-   [14C]O[18O]    3.465e-019  3.471e-019   -18.460   -18.460     0.001     (0)  
-   [14C]O3-2      2.378e-019  1.666e-019   -18.624   -18.778    -0.155     (0)  
-   CaH[14C]O2[18O]+  1.687e-020  1.548e-020   -19.773   -19.810    -0.037     (0)  
-   CaH[14C][18O]O2+  1.687e-020  1.548e-020   -19.773   -19.810    -0.037     (0)  
-   CaH[14C]O[18O]O+  1.687e-020  1.548e-020   -19.773   -19.810    -0.037     (0)  
-   Ca[14C]O2[18O]  2.775e-021  2.779e-021   -20.557   -20.556     0.001     (0)  
-   H[14C]O[18O]2-  1.594e-021  1.458e-021   -20.797   -20.836    -0.039     (0)  
-   H[14C][18O]2O-  1.594e-021  1.458e-021   -20.797   -20.836    -0.039     (0)  
-   H[14C][18O]O[18O]-  1.594e-021  1.458e-021   -20.797   -20.836    -0.039     (0)  
-   [14C]O2[18O]-2  1.423e-021  9.972e-022   -20.847   -21.001    -0.155     (0)  
-[18O](-2)    1.109e-001
-   H2[18O]        1.108e-001  1.991e-003    -0.955    -2.701    -1.746     (0)  
-   HCO2[18O]-     9.384e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   HC[18O]O2-     9.384e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-     9.384e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   CO[18O]        4.141e-006  4.148e-006    -5.383    -5.382     0.001     (0)  
-   CaHCO2[18O]+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-[18O](0)     2.661e-017
-   O[18O]         2.655e-017  2.660e-017   -16.576   -16.575     0.001     (0)  
-   [18O]2         2.649e-020  2.653e-020   -19.577   -19.576     0.001     (0)  
-
-------------------------------Saturation indices-------------------------------
-
-	Phase               SI   log IAP   log K(298 K,   1 atm)
-
-	[13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
-	[13C]H4(g)     -121.52   -124.38   -2.86  [13C]H4
-	[13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
-	[13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
-	[14C][18O]2(g)  -19.97    -21.48   -1.50  [14C][18O]2
-	[14C]H4(g)     -132.64   -135.50   -2.86  [14C]H4
-	[14C]O2(g)      -14.61    -16.08   -1.47  [14C]O2
-	[14C]O[18O](g)  -16.99    -18.78   -1.79  [14C]O[18O]
-	[18O]2(g)       -17.29    -19.58   -2.29  [18O]2
-	C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
-	Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
-	Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
-	Ca[13C]O3(s)     -1.96      6.24    8.20  Ca[13C]O3
-	Ca[13C]O[18O]2(s)  -6.86      0.84    7.69  Ca[13C]O[18O]2
-	Ca[14C][18O]3(s) -21.14    -12.98    8.15  Ca[14C][18O]3
-	Ca[14C]O2[18O](s) -15.29     -7.58    7.70  Ca[14C]O2[18O]
-	Ca[14C]O3(s)    -13.08     -4.88    8.19  Ca[14C]O3
-	Ca[14C]O[18O]2(s) -17.97    -10.28    7.69  Ca[14C]O[18O]2
-	CaC[18O]3(s)     -8.07      0.09    8.16  CaC[18O]3
-	CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
-	CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
-	Calcite          -0.01     -8.49   -8.48  CaCO3
-	CH4(g)         -119.56   -122.42   -2.86  CH4
-	CO2(g)           -1.53     -3.00   -1.47  CO2
-	CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-	H2(g)           -35.95    -39.10   -3.15  H2
-	H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
-	H2O(g)           -1.51     -0.00    1.51  H2O
-	O2(g)           -11.28    -14.18   -2.89  O2
-	O[18O](g)       -13.98    -16.88   -2.89  O[18O]
-
-
-Reaction step 90.
-
-Using solution 1.	
-Using solid solution assemblage 1.	With [14C]
-Using reaction 1.	
-
-Reaction 1.	
-
-	 5.000e-004 moles of the following reaction have been added:
-
-	                 Relative
-	Reactant            moles
-
-	CaCO2[18O](s)        0.00608
-	CaCO[18O]2(s)        0.00001
-	CaC[18O]3(s)         0.00000
-	Ca[13C]O2[18O](s)      0.00007
-	Ca[13C]O3(s)         0.01101
-	Ca[13C]O[18O]2(s)      0.00000
-	Ca[13C][18O]3(s)      0.00000
-	Calcite              0.98283
-
-	                 Relative
-	Element             moles
-	C                    0.98893
-	Ca                   1.00000
-	O                    2.99384
-	[13C]                0.01108
-	[18O]                0.00618
-
-----------------------------------User print-----------------------------------
-
-Calcite added:            90  4.5000e-002  5.0000e-004 
-
---------------------------------Solid solutions--------------------------------
-
-
-Solid solution                Component        Moles  Delta moles   Mole fract
-
-Calcite                                    4.26e-002
-                                Calcite    4.18e-002    4.91e-004    9.83e-001
-                          CaCO2[18O](s)    2.58e-004    3.03e-006    6.05e-003
-                          CaCO[18O]2(s)    5.29e-007    6.21e-009    1.24e-005
-                           CaC[18O]3(s)    3.62e-010    4.25e-012    8.50e-009
-                           Ca[13C]O3(s)    4.68e-004    5.50e-006    1.10e-002
-                      Ca[13C]O2[18O](s)    2.88e-006    3.39e-008    6.77e-005
-                      Ca[13C]O[18O]2(s)    5.91e-009    6.96e-011    1.39e-007
-                       Ca[13C][18O]3(s)    4.05e-012    4.76e-014    9.51e-011
-                           Ca[14C]O3(s)    3.54e-015    5.07e-018    8.31e-014
-                      Ca[14C]O2[18O](s)    2.18e-017    3.13e-020    5.12e-016
-                      Ca[14C]O[18O]2(s)    4.47e-020    6.42e-023    1.05e-018
-                       Ca[14C][18O]3(s)    3.06e-023    4.39e-026    7.19e-022
-
---------------------------------Isotope Ratios---------------------------------
-
-            Isotope Ratio	       Ratio	    Input Units
-
-     R(18O)              	1.99521e-003	        -4.9838  permil    
-     R(13C)              	1.11479e-002	        -2.8878  permil    
-     R(14C)              	8.40130e-014	         7.1446  pmc       
-     R(18O) H2O(l)       	1.99520e-003	        -4.9853  permil    
-     R(18O) OH-          	1.92124e-003	        -41.873  permil    
-     R(18O) H3O+         	2.04134e-003	         18.023  permil    
-     R(18O) O2(aq)       	1.99520e-003	        -4.9853  permil    
-     R(13C) CO2(aq)      	1.10681e-002	        -10.024  permil    
-     R(14C) CO2(aq)      	8.28140e-014	         7.0427  pmc       
-     R(18O) CO2(aq)      	2.07917e-003	         36.889  permil    
-     R(18O) HCO3-        	1.99520e-003	        -4.9853  permil    
-     R(13C) HCO3-        	1.11644e-002	        -1.4111  permil    
-     R(14C) HCO3-        	8.42612e-014	         7.1658  pmc       
-     R(18O) CO3-2        	1.99520e-003	        -4.9853  permil    
-     R(13C) CO3-2        	1.11484e-002	        -2.8441  permil    
-     R(14C) CO3-2        	8.40195e-014	         7.1452  pmc       
-     R(18O) Calcite      	2.05265e-003	         23.661  permil    
-     R(13C) Calcite      	1.11865e-002	         0.5668  permil    
-     R(14C) Calcite      	8.45953e-014	         7.1942  pmc       
-
---------------------------------Isotope Alphas---------------------------------
-
-                                                              1000ln(Alpha)
-                                                         ----------------------
-     Isotope Ratio                   Solution alpha      Solution        25.0 C
-
-Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
-Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
-Alpha 18O O2(aq)/H2O(l)                           1  -2.2412e-009             0
-Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1  -3.2196e-012             0
-Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
-Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1   -1.645e-009             0
-Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
-Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
-Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
-Alpha 13C Calcite/CO2(aq)                    1.0107        10.641        10.641
-Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	C                5.840e-003  5.823e-003
-	Ca               2.451e-003  2.444e-003
-	[13C]            6.510e-005  6.491e-005
-	[14C]            4.906e-016  4.892e-016
-	[18O]            1.109e-001  1.106e-001
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   6.989      Charge balance
-                                       pe  =  11.059      Adjusted to redox equilibrium
-                        Activity of water  =   0.998
-                           Ionic strength  =  7.138e-003
-                       Mass of water (kg)  =  9.971e-001
-                 Total alkalinity (eq/kg)  =  4.902e-003
-                       Total CO2 (mol/kg)  =  5.840e-003
-                      Temperature (deg C)  =  25.00
-                  Electrical balance (eq)  = -2.216e-014
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =   9
-                                  Total H  = 1.110126e+002
-                                  Total O  = 5.540996e+001
-
-----------------------------Distribution of species----------------------------
-
-                                               Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
-
-   H3O+           1.111e-007  1.027e-007    -6.954    -6.989    -0.034     (0)  
-   OH-            1.063e-007  9.713e-008    -6.973    -7.013    -0.039     (0)  
-   H2O            5.556e+001  9.980e-001     1.745    -0.001     0.000     18.07
-C(-4)        0.000e+000
-   CH4            0.000e+000  0.000e+000  -122.987  -122.986     0.001     (0)  
-C(4)         5.840e-003
-   HCO3-          4.703e-003  4.303e-003    -2.328    -2.366    -0.039     (0)  
-   CO2            9.958e-004  9.974e-004    -3.002    -3.001     0.001     (0)  
-   CaHCO3+        9.932e-005  9.111e-005    -4.003    -4.040    -0.037     (0)  
-   HCO[18O]O-     9.384e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   HCO2[18O]-     9.384e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   HC[18O]O2-     9.384e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   CaCO3          5.461e-006  5.470e-006    -5.263    -5.262     0.001     (0)  
-   CO[18O]        4.141e-006  4.148e-006    -5.383    -5.382     0.001     (0)  
-   CO3-2          2.801e-006  1.962e-006    -5.553    -5.707    -0.155     (0)  
-   CaHCO2[18O]+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaCO2[18O]     3.268e-008  3.274e-008    -7.486    -7.485     0.001     (0)  
-   HC[18O]O[18O]-  1.872e-008  1.713e-008    -7.728    -7.766    -0.039     (0)  
-   HCO[18O]2-     1.872e-008  1.713e-008    -7.728    -7.766    -0.039     (0)  
-   HC[18O]2O-     1.872e-008  1.713e-008    -7.728    -7.766    -0.039     (0)  
-   CO2[18O]-2     1.677e-008  1.175e-008    -7.776    -7.930    -0.155     (0)  
-Ca           2.451e-003
-   Ca+2           2.345e-003  1.659e-003    -2.630    -2.780    -0.150     (0)  
-   CaHCO3+        9.932e-005  9.111e-005    -4.003    -4.040    -0.037     (0)  
-   CaCO3          5.461e-006  5.470e-006    -5.263    -5.262     0.001     (0)  
-   CaH[13C]O3+    1.109e-006  1.017e-006    -5.955    -5.993    -0.037     (0)  
-   CaHCO2[18O]+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   Ca[13C]O3      6.088e-008  6.098e-008    -7.216    -7.215     0.001     (0)  
-   CaCO2[18O]     3.268e-008  3.274e-008    -7.486    -7.485     0.001     (0)  
-H(0)         1.138e-039
-   H2             5.688e-040  5.697e-040   -39.245   -39.244     0.001     (0)  
-O(0)         2.564e-014
-   O2             1.277e-014  1.279e-014   -13.894   -13.893     0.001     (0)  
-   O[18O]         5.096e-017  5.104e-017   -16.293   -16.292     0.001     (0)  
-[13C](-4)    0.000e+000
-   [13C]H4        0.000e+000  0.000e+000  -124.943  -124.942     0.001     (0)  
-[13C](4)     6.510e-005
-   H[13C]O3-      5.251e-005  4.804e-005    -4.280    -4.318    -0.039     (0)  
-   [13C]O2        1.102e-005  1.104e-005    -4.958    -4.957     0.001     (0)  
-   CaH[13C]O3+    1.109e-006  1.017e-006    -5.955    -5.993    -0.037     (0)  
-   H[13C]O[18O]O-  1.048e-007  9.585e-008    -6.980    -7.018    -0.039     (0)  
-   H[13C]O2[18O]-  1.048e-007  9.585e-008    -6.980    -7.018    -0.039     (0)  
-   H[13C][18O]O2-  1.048e-007  9.585e-008    -6.980    -7.018    -0.039     (0)  
-   Ca[13C]O3      6.088e-008  6.098e-008    -7.216    -7.215     0.001     (0)  
-   [13C]O[18O]    4.583e-008  4.591e-008    -7.339    -7.338     0.001     (0)  
-   [13C]O3-2      3.123e-008  2.188e-008    -7.505    -7.660    -0.155     (0)  
-   CaH[13C]O2[18O]+  2.212e-009  2.030e-009    -8.655    -8.693    -0.037     (0)  
-   CaH[13C]O[18O]O+  2.212e-009  2.030e-009    -8.655    -8.693    -0.037     (0)  
-   CaH[13C][18O]O2+  2.212e-009  2.030e-009    -8.655    -8.693    -0.037     (0)  
-   Ca[13C]O2[18O]  3.644e-010  3.650e-010    -9.438    -9.438     0.001     (0)  
-   H[13C][18O]O[18O]-  2.090e-010  1.912e-010    -9.680    -9.718    -0.039     (0)  
-   H[13C][18O]2O-  2.090e-010  1.912e-010    -9.680    -9.718    -0.039     (0)  
-   H[13C]O[18O]2-  2.090e-010  1.912e-010    -9.680    -9.718    -0.039     (0)  
-   [13C]O2[18O]-2  1.869e-010  1.309e-010    -9.728    -9.883    -0.155     (0)  
-[14C](-4)    0.000e+000
-   [14C]H4        0.000e+000  0.000e+000  -136.069  -136.068     0.001     (0)  
-[14C](4)     4.906e-016
-   H[14C]O3-      3.963e-016  3.626e-016   -15.402   -15.441    -0.039     (0)  
-   [14C]O2        8.247e-017  8.260e-017   -16.084   -16.083     0.001     (0)  
-   CaH[14C]O3+    8.369e-018  7.677e-018   -17.077   -17.115    -0.037     (0)  
-   H[14C][18O]O2-  7.907e-019  7.234e-019   -18.102   -18.141    -0.039     (0)  
-   H[14C]O[18O]O-  7.907e-019  7.234e-019   -18.102   -18.141    -0.039     (0)  
-   H[14C]O2[18O]-  7.907e-019  7.234e-019   -18.102   -18.141    -0.039     (0)  
-   Ca[14C]O3      4.588e-019  4.595e-019   -18.338   -18.338     0.001     (0)  
-   [14C]O[18O]    3.429e-019  3.435e-019   -18.465   -18.464     0.001     (0)  
-   [14C]O3-2      2.354e-019  1.649e-019   -18.628   -18.783    -0.155     (0)  
-   CaH[14C]O2[18O]+  1.670e-020  1.532e-020   -19.777   -19.815    -0.037     (0)  
-   CaH[14C][18O]O2+  1.670e-020  1.532e-020   -19.777   -19.815    -0.037     (0)  
-   CaH[14C]O[18O]O+  1.670e-020  1.532e-020   -19.777   -19.815    -0.037     (0)  
-   Ca[14C]O2[18O]  2.746e-021  2.751e-021   -20.561   -20.561     0.001     (0)  
-   H[14C][18O]2O-  1.578e-021  1.443e-021   -20.802   -20.841    -0.039     (0)  
-   H[14C][18O]O[18O]-  1.578e-021  1.443e-021   -20.802   -20.841    -0.039     (0)  
-   H[14C]O[18O]2-  1.578e-021  1.443e-021   -20.802   -20.841    -0.039     (0)  
-   [14C]O2[18O]-2  1.409e-021  9.869e-022   -20.851   -21.006    -0.155     (0)  
-[18O](-2)    1.109e-001
-   H2[18O]        1.108e-001  1.991e-003    -0.955    -2.701    -1.746     (0)  
-   HCO2[18O]-     9.384e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   HC[18O]O2-     9.384e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-     9.384e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   CO[18O]        4.141e-006  4.148e-006    -5.383    -5.382     0.001     (0)  
-   CaHCO2[18O]+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-[18O](0)     5.106e-017
-   O[18O]         5.096e-017  5.104e-017   -16.293   -16.292     0.001     (0)  
-   [18O]2         5.084e-020  5.092e-020   -19.294   -19.293     0.001     (0)  
-
-------------------------------Saturation indices-------------------------------
-
-	Phase               SI   log IAP   log K(298 K,   1 atm)
-
-	[13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
-	[13C]H4(g)     -122.08   -124.94   -2.86  [13C]H4
-	[13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
-	[13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
-	[14C][18O]2(g)  -19.98    -21.48   -1.50  [14C][18O]2
-	[14C]H4(g)     -133.21   -136.07   -2.86  [14C]H4
-	[14C]O2(g)      -14.61    -16.08   -1.47  [14C]O2
-	[14C]O[18O](g)  -17.00    -18.78   -1.79  [14C]O[18O]
-	[18O]2(g)       -17.00    -19.29   -2.29  [18O]2
-	C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
-	Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
-	Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
-	Ca[13C]O3(s)     -1.96      6.24    8.20  Ca[13C]O3
-	Ca[13C]O[18O]2(s)  -6.86      0.84    7.69  Ca[13C]O[18O]2
-	Ca[14C][18O]3(s) -21.14    -12.99    8.15  Ca[14C][18O]3
-	Ca[14C]O2[18O](s) -15.29     -7.59    7.70  Ca[14C]O2[18O]
-	Ca[14C]O3(s)    -13.08     -4.89    8.19  Ca[14C]O3
-	Ca[14C]O[18O]2(s) -17.98    -10.29    7.69  Ca[14C]O[18O]2
-	CaC[18O]3(s)     -8.07      0.09    8.16  CaC[18O]3
-	CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
-	CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
-	Calcite          -0.01     -8.49   -8.48  CaCO3
-	CH4(g)         -120.13   -122.99   -2.86  CH4
-	CO2(g)           -1.53     -3.00   -1.47  CO2
-	CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-	H2(g)           -36.09    -39.24   -3.15  H2
-	H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
-	H2O(g)           -1.51     -0.00    1.51  H2O
-	O2(g)           -11.00    -13.89   -2.89  O2
-	O[18O](g)       -13.70    -16.59   -2.89  O[18O]
-
-
-Reaction step 91.
-
-Using solution 1.	
-Using solid solution assemblage 1.	With [14C]
-Using reaction 1.	
-
-Reaction 1.	
-
-	 5.000e-004 moles of the following reaction have been added:
-
-	                 Relative
-	Reactant            moles
-
-	CaCO2[18O](s)        0.00608
-	CaCO[18O]2(s)        0.00001
-	CaC[18O]3(s)         0.00000
-	Ca[13C]O2[18O](s)      0.00007
-	Ca[13C]O3(s)         0.01101
-	Ca[13C]O[18O]2(s)      0.00000
-	Ca[13C][18O]3(s)      0.00000
-	Calcite              0.98283
-
-	                 Relative
-	Element             moles
-	C                    0.98893
-	Ca                   1.00000
-	O                    2.99384
-	[13C]                0.01108
-	[18O]                0.00618
-
-----------------------------------User print-----------------------------------
-
-Calcite added:            91  4.5500e-002  5.0000e-004 
-
---------------------------------Solid solutions--------------------------------
-
-
-Solid solution                Component        Moles  Delta moles   Mole fract
-
-Calcite                                    4.31e-002
-                                Calcite    4.23e-002    4.91e-004    9.83e-001
-                          CaCO2[18O](s)    2.61e-004    3.03e-006    6.05e-003
-                          CaCO[18O]2(s)    5.35e-007    6.21e-009    1.24e-005
-                           CaC[18O]3(s)    3.66e-010    4.25e-012    8.50e-009
-                           Ca[13C]O3(s)    4.73e-004    5.50e-006    1.10e-002
-                      Ca[13C]O2[18O](s)    2.92e-006    3.39e-008    6.77e-005
-                      Ca[13C]O[18O]2(s)    5.98e-009    6.96e-011    1.39e-007
-                       Ca[13C][18O]3(s)    4.09e-012    4.76e-014    9.51e-011
-                           Ca[14C]O3(s)    3.54e-015    4.97e-018    8.23e-014
-                      Ca[14C]O2[18O](s)    2.18e-017    3.06e-020    5.07e-016
-                      Ca[14C]O[18O]2(s)    4.48e-020    6.28e-023    1.04e-018
-                       Ca[14C][18O]3(s)    3.06e-023    4.30e-026    7.12e-022
-
---------------------------------Isotope Ratios---------------------------------
-
-            Isotope Ratio	       Ratio	    Input Units
-
-     R(18O)              	1.99521e-003	        -4.9836  permil    
-     R(13C)              	1.11481e-002	        -2.8725  permil    
-     R(14C)              	8.31541e-014	         7.0716  pmc       
-     R(18O) H2O(l)       	1.99520e-003	        -4.9851  permil    
-     R(18O) OH-          	1.92124e-003	        -41.873  permil    
-     R(18O) H3O+         	2.04134e-003	         18.023  permil    
-     R(18O) O2(aq)       	1.99520e-003	        -4.9851  permil    
-     R(13C) CO2(aq)      	1.10683e-002	        -10.009  permil    
-     R(14C) CO2(aq)      	8.19673e-014	         6.9707  pmc       
-     R(18O) CO2(aq)      	2.07917e-003	         36.889  permil    
-     R(18O) HCO3-        	1.99520e-003	        -4.9851  permil    
-     R(13C) HCO3-        	1.11646e-002	        -1.3957  permil    
-     R(14C) HCO3-        	8.33997e-014	         7.0925  pmc       
-     R(18O) CO3-2        	1.99520e-003	        -4.9851  permil    
-     R(13C) CO3-2        	1.11486e-002	        -2.8288  permil    
-     R(14C) CO3-2        	8.31605e-014	         7.0721  pmc       
-     R(18O) Calcite      	2.05265e-003	         23.661  permil    
-     R(13C) Calcite      	1.11867e-002	        0.58218  permil    
-     R(14C) Calcite      	8.37304e-014	         7.1206  pmc       
-
---------------------------------Isotope Alphas---------------------------------
-
-                                                              1000ln(Alpha)
-                                                         ----------------------
-     Isotope Ratio                   Solution alpha      Solution        25.0 C
-
-Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
-Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
-Alpha 18O O2(aq)/H2O(l)                           1  -2.2866e-009             0
-Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1  -4.3299e-012             0
-Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
-Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1  -1.5917e-009             0
-Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
-Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
-Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
-Alpha 13C Calcite/CO2(aq)                    1.0107        10.641        10.641
-Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	C                5.840e-003  5.823e-003
-	Ca               2.451e-003  2.444e-003
-	[13C]            6.510e-005  6.491e-005
-	[14C]            4.856e-016  4.842e-016
-	[18O]            1.109e-001  1.106e-001
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   6.989      Charge balance
-                                       pe  =  11.106      Adjusted to redox equilibrium
-                        Activity of water  =   0.998
-                           Ionic strength  =  7.138e-003
-                       Mass of water (kg)  =  9.971e-001
-                 Total alkalinity (eq/kg)  =  4.902e-003
-                       Total CO2 (mol/kg)  =  5.840e-003
-                      Temperature (deg C)  =  25.00
-                  Electrical balance (eq)  = -2.217e-014
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =   9
-                                  Total H  = 1.110126e+002
-                                  Total O  = 5.540996e+001
-
-----------------------------Distribution of species----------------------------
-
-                                               Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
-
-   H3O+           1.111e-007  1.027e-007    -6.954    -6.989    -0.034     (0)  
-   OH-            1.063e-007  9.713e-008    -6.973    -7.013    -0.039     (0)  
-   H2O            5.556e+001  9.980e-001     1.745    -0.001     0.000     18.07
-C(-4)        0.000e+000
-   CH4            0.000e+000  0.000e+000  -123.360  -123.360     0.001     (0)  
-C(4)         5.840e-003
-   HCO3-          4.703e-003  4.303e-003    -2.328    -2.366    -0.039     (0)  
-   CO2            9.958e-004  9.974e-004    -3.002    -3.001     0.001     (0)  
-   CaHCO3+        9.932e-005  9.111e-005    -4.003    -4.040    -0.037     (0)  
-   HCO2[18O]-     9.384e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   HC[18O]O2-     9.384e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-     9.384e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   CaCO3          5.461e-006  5.470e-006    -5.263    -5.262     0.001     (0)  
-   CO[18O]        4.141e-006  4.148e-006    -5.383    -5.382     0.001     (0)  
-   CO3-2          2.801e-006  1.962e-006    -5.553    -5.707    -0.155     (0)  
-   CaHCO2[18O]+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaCO2[18O]     3.268e-008  3.274e-008    -7.486    -7.485     0.001     (0)  
-   HC[18O]O[18O]-  1.872e-008  1.713e-008    -7.728    -7.766    -0.039     (0)  
-   HCO[18O]2-     1.872e-008  1.713e-008    -7.728    -7.766    -0.039     (0)  
-   HC[18O]2O-     1.872e-008  1.713e-008    -7.728    -7.766    -0.039     (0)  
-   CO2[18O]-2     1.677e-008  1.175e-008    -7.776    -7.930    -0.155     (0)  
-Ca           2.451e-003
-   Ca+2           2.345e-003  1.659e-003    -2.630    -2.780    -0.150     (0)  
-   CaHCO3+        9.932e-005  9.111e-005    -4.003    -4.040    -0.037     (0)  
-   CaCO3          5.461e-006  5.470e-006    -5.263    -5.262     0.001     (0)  
-   CaH[13C]O3+    1.109e-006  1.017e-006    -5.955    -5.993    -0.037     (0)  
-   CaHCO2[18O]+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   Ca[13C]O3      6.088e-008  6.098e-008    -7.216    -7.215     0.001     (0)  
-   CaCO2[18O]     3.268e-008  3.274e-008    -7.486    -7.485     0.001     (0)  
-H(0)         9.177e-040
-   H2             4.588e-040  4.596e-040   -39.338   -39.338     0.001     (0)  
-O(0)         3.940e-014
-   O2             1.962e-014  1.966e-014   -13.707   -13.707     0.001     (0)  
-   O[18O]         7.831e-017  7.844e-017   -16.106   -16.105     0.001     (0)  
-[13C](-4)    0.000e+000
-   [13C]H4        0.000e+000  0.000e+000  -125.316  -125.315     0.001     (0)  
-[13C](4)     6.510e-005
-   H[13C]O3-      5.251e-005  4.804e-005    -4.280    -4.318    -0.039     (0)  
-   [13C]O2        1.102e-005  1.104e-005    -4.958    -4.957     0.001     (0)  
-   CaH[13C]O3+    1.109e-006  1.017e-006    -5.955    -5.993    -0.037     (0)  
-   H[13C]O2[18O]-  1.048e-007  9.585e-008    -6.980    -7.018    -0.039     (0)  
-   H[13C][18O]O2-  1.048e-007  9.585e-008    -6.980    -7.018    -0.039     (0)  
-   H[13C]O[18O]O-  1.048e-007  9.585e-008    -6.980    -7.018    -0.039     (0)  
-   Ca[13C]O3      6.088e-008  6.098e-008    -7.216    -7.215     0.001     (0)  
-   [13C]O[18O]    4.583e-008  4.591e-008    -7.339    -7.338     0.001     (0)  
-   [13C]O3-2      3.123e-008  2.188e-008    -7.505    -7.660    -0.155     (0)  
-   CaH[13C]O[18O]O+  2.212e-009  2.030e-009    -8.655    -8.693    -0.037     (0)  
-   CaH[13C][18O]O2+  2.212e-009  2.030e-009    -8.655    -8.693    -0.037     (0)  
-   CaH[13C]O2[18O]+  2.212e-009  2.030e-009    -8.655    -8.693    -0.037     (0)  
-   Ca[13C]O2[18O]  3.644e-010  3.650e-010    -9.438    -9.438     0.001     (0)  
-   H[13C][18O]O[18O]-  2.090e-010  1.912e-010    -9.680    -9.718    -0.039     (0)  
-   H[13C][18O]2O-  2.090e-010  1.912e-010    -9.680    -9.718    -0.039     (0)  
-   H[13C]O[18O]2-  2.090e-010  1.912e-010    -9.680    -9.718    -0.039     (0)  
-   [13C]O2[18O]-2  1.869e-010  1.309e-010    -9.728    -9.883    -0.155     (0)  
-[14C](-4)    0.000e+000
-   [14C]H4        0.000e+000  0.000e+000  -136.447  -136.446     0.001     (0)  
-[14C](4)     4.856e-016
-   H[14C]O3-      3.923e-016  3.589e-016   -15.406   -15.445    -0.039     (0)  
-   [14C]O2        8.162e-017  8.176e-017   -16.088   -16.087     0.001     (0)  
-   CaH[14C]O3+    8.283e-018  7.599e-018   -17.082   -17.119    -0.037     (0)  
-   H[14C][18O]O2-  7.827e-019  7.160e-019   -18.106   -18.145    -0.039     (0)  
-   H[14C]O[18O]O-  7.827e-019  7.160e-019   -18.106   -18.145    -0.039     (0)  
-   H[14C]O2[18O]-  7.827e-019  7.160e-019   -18.106   -18.145    -0.039     (0)  
-   Ca[14C]O3      4.541e-019  4.548e-019   -18.343   -18.342     0.001     (0)  
-   [14C]O[18O]    3.394e-019  3.400e-019   -18.469   -18.469     0.001     (0)  
-   [14C]O3-2      2.329e-019  1.632e-019   -18.633   -18.787    -0.155     (0)  
-   CaH[14C]O2[18O]+  1.653e-020  1.516e-020   -19.782   -19.819    -0.037     (0)  
-   CaH[14C][18O]O2+  1.653e-020  1.516e-020   -19.782   -19.819    -0.037     (0)  
-   CaH[14C]O[18O]O+  1.653e-020  1.516e-020   -19.782   -19.819    -0.037     (0)  
-   Ca[14C]O2[18O]  2.718e-021  2.723e-021   -20.566   -20.565     0.001     (0)  
-   H[14C][18O]O[18O]-  1.562e-021  1.429e-021   -20.806   -20.845    -0.039     (0)  
-   H[14C]O[18O]2-  1.562e-021  1.429e-021   -20.806   -20.845    -0.039     (0)  
-   H[14C][18O]2O-  1.562e-021  1.429e-021   -20.806   -20.845    -0.039     (0)  
-   [14C]O2[18O]-2  1.394e-021  9.768e-022   -20.856   -21.010    -0.155     (0)  
-[18O](-2)    1.109e-001
-   H2[18O]        1.108e-001  1.991e-003    -0.955    -2.701    -1.746     (0)  
-   HCO2[18O]-     9.384e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   HC[18O]O2-     9.384e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-     9.384e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   CO[18O]        4.141e-006  4.148e-006    -5.383    -5.382     0.001     (0)  
-   CaHCO2[18O]+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-[18O](0)     7.846e-017
-   O[18O]         7.831e-017  7.844e-017   -16.106   -16.105     0.001     (0)  
-   [18O]2         7.812e-020  7.825e-020   -19.107   -19.107     0.001     (0)  
-
-------------------------------Saturation indices-------------------------------
-
-	Phase               SI   log IAP   log K(298 K,   1 atm)
-
-	[13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
-	[13C]H4(g)     -122.46   -125.32   -2.86  [13C]H4
-	[13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
-	[13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
-	[14C][18O]2(g)  -19.98    -21.49   -1.50  [14C][18O]2
-	[14C]H4(g)     -133.59   -136.45   -2.86  [14C]H4
-	[14C]O2(g)      -14.62    -16.09   -1.47  [14C]O2
-	[14C]O[18O](g)  -17.00    -18.79   -1.79  [14C]O[18O]
-	[18O]2(g)       -16.82    -19.11   -2.29  [18O]2
-	C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
-	Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
-	Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
-	Ca[13C]O3(s)     -1.96      6.24    8.20  Ca[13C]O3
-	Ca[13C]O[18O]2(s)  -6.86      0.84    7.69  Ca[13C]O[18O]2
-	Ca[14C][18O]3(s) -21.15    -12.99    8.15  Ca[14C][18O]3
-	Ca[14C]O2[18O](s) -15.30     -7.59    7.70  Ca[14C]O2[18O]
-	Ca[14C]O3(s)    -13.08     -4.89    8.19  Ca[14C]O3
-	Ca[14C]O[18O]2(s) -17.98    -10.29    7.69  Ca[14C]O[18O]2
-	CaC[18O]3(s)     -8.07      0.09    8.16  CaC[18O]3
-	CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
-	CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
-	Calcite          -0.01     -8.49   -8.48  CaCO3
-	CH4(g)         -120.50   -123.36   -2.86  CH4
-	CO2(g)           -1.53     -3.00   -1.47  CO2
-	CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-	H2(g)           -36.19    -39.34   -3.15  H2
-	H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
-	H2O(g)           -1.51     -0.00    1.51  H2O
-	O2(g)           -10.81    -13.71   -2.89  O2
-	O[18O](g)       -13.51    -16.41   -2.89  O[18O]
-
-
-Reaction step 92.
-
-Using solution 1.	
-Using solid solution assemblage 1.	With [14C]
-Using reaction 1.	
-
-Reaction 1.	
-
-	 5.000e-004 moles of the following reaction have been added:
-
-	                 Relative
-	Reactant            moles
-
-	CaCO2[18O](s)        0.00608
-	CaCO[18O]2(s)        0.00001
-	CaC[18O]3(s)         0.00000
-	Ca[13C]O2[18O](s)      0.00007
-	Ca[13C]O3(s)         0.01101
-	Ca[13C]O[18O]2(s)      0.00000
-	Ca[13C][18O]3(s)      0.00000
-	Calcite              0.98283
-
-	                 Relative
-	Element             moles
-	C                    0.98893
-	Ca                   1.00000
-	O                    2.99384
-	[13C]                0.01108
-	[18O]                0.00618
-
-----------------------------------User print-----------------------------------
-
-Calcite added:            92  4.6000e-002  5.0000e-004 
-
---------------------------------Solid solutions--------------------------------
-
-
-Solid solution                Component        Moles  Delta moles   Mole fract
-
-Calcite                                    4.36e-002
-                                Calcite    4.28e-002    4.91e-004    9.83e-001
-                          CaCO2[18O](s)    2.64e-004    3.03e-006    6.05e-003
-                          CaCO[18O]2(s)    5.41e-007    6.21e-009    1.24e-005
-                           CaC[18O]3(s)    3.70e-010    4.25e-012    8.50e-009
-                           Ca[13C]O3(s)    4.79e-004    5.50e-006    1.10e-002
-                      Ca[13C]O2[18O](s)    2.95e-006    3.39e-008    6.77e-005
-                      Ca[13C]O[18O]2(s)    6.05e-009    6.96e-011    1.39e-007
-                       Ca[13C][18O]3(s)    4.14e-012    4.76e-014    9.51e-011
-                           Ca[14C]O3(s)    3.55e-015    4.87e-018    8.15e-014
-                      Ca[14C]O2[18O](s)    2.18e-017    3.00e-020    5.02e-016
-                      Ca[14C]O[18O]2(s)    4.48e-020    6.16e-023    1.03e-018
-                       Ca[14C][18O]3(s)    3.07e-023    4.21e-026    7.05e-022
-
---------------------------------Isotope Ratios---------------------------------
-
-            Isotope Ratio	       Ratio	    Input Units
-
-     R(18O)              	1.99521e-003	        -4.9835  permil    
-     R(13C)              	1.11483e-002	        -2.8575  permil    
-     R(14C)              	8.23125e-014	              7  pmc       
-     R(18O) H2O(l)       	1.99520e-003	         -4.985  permil    
-     R(18O) OH-          	1.92124e-003	        -41.873  permil    
-     R(18O) H3O+         	2.04134e-003	         18.023  permil    
-     R(18O) O2(aq)       	1.99520e-003	         -4.985  permil    
-     R(13C) CO2(aq)      	1.10685e-002	        -9.9936  permil    
-     R(14C) CO2(aq)      	8.11377e-014	         6.9001  pmc       
-     R(18O) CO2(aq)      	2.07917e-003	         36.889  permil    
-     R(18O) HCO3-        	1.99520e-003	         -4.985  permil    
-     R(13C) HCO3-        	1.11648e-002	        -1.3807  permil    
-     R(14C) HCO3-        	8.25556e-014	         7.0207  pmc       
-     R(18O) CO3-2        	1.99520e-003	         -4.985  permil    
-     R(13C) CO3-2        	1.11487e-002	        -2.8138  permil    
-     R(14C) CO3-2        	8.23189e-014	         7.0006  pmc       
-     R(18O) Calcite      	2.05265e-003	         23.662  permil    
-     R(13C) Calcite      	1.11869e-002	        0.59725  permil    
-     R(14C) Calcite      	8.28830e-014	         7.0485  pmc       
-
---------------------------------Isotope Alphas---------------------------------
-
-                                                              1000ln(Alpha)
-                                                         ----------------------
-     Isotope Ratio                   Solution alpha      Solution        25.0 C
-
-Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
-Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
-Alpha 18O O2(aq)/H2O(l)                           1  -2.2425e-009             0
-Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1   -4.774e-012             0
-Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
-Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1  -1.6909e-009             0
-Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
-Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
-Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
-Alpha 13C Calcite/CO2(aq)                    1.0107        10.641        10.641
-Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	C                5.840e-003  5.823e-003
-	Ca               2.451e-003  2.444e-003
-	[13C]            6.510e-005  6.491e-005
-	[14C]            4.807e-016  4.793e-016
-	[18O]            1.109e-001  1.106e-001
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   6.989      Charge balance
-                                       pe  =  11.057      Adjusted to redox equilibrium
-                        Activity of water  =   0.998
-                           Ionic strength  =  7.138e-003
-                       Mass of water (kg)  =  9.971e-001
-                 Total alkalinity (eq/kg)  =  4.902e-003
-                       Total CO2 (mol/kg)  =  5.840e-003
-                      Temperature (deg C)  =  25.00
-                  Electrical balance (eq)  = -2.220e-014
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =   9
-                                  Total H  = 1.110126e+002
-                                  Total O  = 5.540996e+001
-
-----------------------------Distribution of species----------------------------
-
-                                               Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
-
-   H3O+           1.111e-007  1.027e-007    -6.954    -6.989    -0.034     (0)  
-   OH-            1.063e-007  9.713e-008    -6.973    -7.013    -0.039     (0)  
-   H2O            5.556e+001  9.980e-001     1.745    -0.001     0.000     18.07
-C(-4)        0.000e+000
-   CH4            0.000e+000  0.000e+000  -122.968  -122.968     0.001     (0)  
-C(4)         5.840e-003
-   HCO3-          4.703e-003  4.303e-003    -2.328    -2.366    -0.039     (0)  
-   CO2            9.958e-004  9.974e-004    -3.002    -3.001     0.001     (0)  
-   CaHCO3+        9.932e-005  9.111e-005    -4.003    -4.040    -0.037     (0)  
-   HC[18O]O2-     9.384e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-     9.384e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   HCO2[18O]-     9.384e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   CaCO3          5.461e-006  5.470e-006    -5.263    -5.262     0.001     (0)  
-   CO[18O]        4.141e-006  4.148e-006    -5.383    -5.382     0.001     (0)  
-   CO3-2          2.801e-006  1.962e-006    -5.553    -5.707    -0.155     (0)  
-   CaHCO2[18O]+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaCO2[18O]     3.268e-008  3.274e-008    -7.486    -7.485     0.001     (0)  
-   HC[18O]O[18O]-  1.872e-008  1.713e-008    -7.728    -7.766    -0.039     (0)  
-   HCO[18O]2-     1.872e-008  1.713e-008    -7.728    -7.766    -0.039     (0)  
-   HC[18O]2O-     1.872e-008  1.713e-008    -7.728    -7.766    -0.039     (0)  
-   CO2[18O]-2     1.677e-008  1.175e-008    -7.776    -7.930    -0.155     (0)  
-Ca           2.451e-003
-   Ca+2           2.345e-003  1.659e-003    -2.630    -2.780    -0.150     (0)  
-   CaHCO3+        9.932e-005  9.111e-005    -4.003    -4.040    -0.037     (0)  
-   CaCO3          5.461e-006  5.470e-006    -5.263    -5.262     0.001     (0)  
-   CaH[13C]O3+    1.109e-006  1.017e-006    -5.955    -5.993    -0.037     (0)  
-   CaHCO2[18O]+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   Ca[13C]O3      6.088e-008  6.098e-008    -7.216    -7.215     0.001     (0)  
-   CaCO2[18O]     3.268e-008  3.274e-008    -7.486    -7.485     0.001     (0)  
-H(0)         1.150e-039
-   H2             5.750e-040  5.759e-040   -39.240   -39.240     0.001     (0)  
-O(0)         2.509e-014
-   O2             1.250e-014  1.252e-014   -13.903   -13.903     0.001     (0)  
-   O[18O]         4.986e-017  4.995e-017   -16.302   -16.302     0.001     (0)  
-[13C](-4)    0.000e+000
-   [13C]H4        0.000e+000  0.000e+000  -124.924  -124.923     0.001     (0)  
-[13C](4)     6.510e-005
-   H[13C]O3-      5.251e-005  4.804e-005    -4.280    -4.318    -0.039     (0)  
-   [13C]O2        1.102e-005  1.104e-005    -4.958    -4.957     0.001     (0)  
-   CaH[13C]O3+    1.109e-006  1.017e-006    -5.955    -5.993    -0.037     (0)  
-   H[13C][18O]O2-  1.048e-007  9.586e-008    -6.980    -7.018    -0.039     (0)  
-   H[13C]O[18O]O-  1.048e-007  9.586e-008    -6.980    -7.018    -0.039     (0)  
-   H[13C]O2[18O]-  1.048e-007  9.586e-008    -6.980    -7.018    -0.039     (0)  
-   Ca[13C]O3      6.088e-008  6.098e-008    -7.216    -7.215     0.001     (0)  
-   [13C]O[18O]    4.583e-008  4.591e-008    -7.339    -7.338     0.001     (0)  
-   [13C]O3-2      3.123e-008  2.188e-008    -7.505    -7.660    -0.155     (0)  
-   CaH[13C][18O]O2+  2.213e-009  2.030e-009    -8.655    -8.693    -0.037     (0)  
-   CaH[13C]O2[18O]+  2.213e-009  2.030e-009    -8.655    -8.693    -0.037     (0)  
-   CaH[13C]O[18O]O+  2.213e-009  2.030e-009    -8.655    -8.693    -0.037     (0)  
-   Ca[13C]O2[18O]  3.644e-010  3.650e-010    -9.438    -9.438     0.001     (0)  
-   H[13C][18O]O[18O]-  2.090e-010  1.913e-010    -9.680    -9.718    -0.039     (0)  
-   H[13C][18O]2O-  2.090e-010  1.913e-010    -9.680    -9.718    -0.039     (0)  
-   H[13C]O[18O]2-  2.090e-010  1.913e-010    -9.680    -9.718    -0.039     (0)  
-   [13C]O2[18O]-2  1.869e-010  1.310e-010    -9.728    -9.883    -0.155     (0)  
-[14C](-4)    0.000e+000
-   [14C]H4        0.000e+000  0.000e+000  -136.059  -136.058     0.001     (0)  
-[14C](4)     4.807e-016
-   H[14C]O3-      3.883e-016  3.552e-016   -15.411   -15.449    -0.039     (0)  
-   [14C]O2        8.080e-017  8.093e-017   -16.093   -16.092     0.001     (0)  
-   CaH[14C]O3+    8.200e-018  7.522e-018   -17.086   -17.124    -0.037     (0)  
-   H[14C][18O]O2-  7.747e-019  7.088e-019   -18.111   -18.149    -0.039     (0)  
-   H[14C]O[18O]O-  7.747e-019  7.088e-019   -18.111   -18.149    -0.039     (0)  
-   H[14C]O2[18O]-  7.747e-019  7.088e-019   -18.111   -18.149    -0.039     (0)  
-   Ca[14C]O3      4.495e-019  4.502e-019   -18.347   -18.347     0.001     (0)  
-   [14C]O[18O]    3.360e-019  3.365e-019   -18.474   -18.473     0.001     (0)  
-   [14C]O3-2      2.306e-019  1.615e-019   -18.637   -18.792    -0.155     (0)  
-   CaH[14C]O2[18O]+  1.636e-020  1.501e-020   -19.786   -19.824    -0.037     (0)  
-   CaH[14C][18O]O2+  1.636e-020  1.501e-020   -19.786   -19.824    -0.037     (0)  
-   CaH[14C]O[18O]O+  1.636e-020  1.501e-020   -19.786   -19.824    -0.037     (0)  
-   Ca[14C]O2[18O]  2.691e-021  2.695e-021   -20.570   -20.569     0.001     (0)  
-   H[14C]O[18O]2-  1.546e-021  1.414e-021   -20.811   -20.849    -0.039     (0)  
-   H[14C][18O]2O-  1.546e-021  1.414e-021   -20.811   -20.849    -0.039     (0)  
-   H[14C][18O]O[18O]-  1.546e-021  1.414e-021   -20.811   -20.849    -0.039     (0)  
-   [14C]O2[18O]-2  1.380e-021  9.669e-022   -20.860   -21.015    -0.155     (0)  
-[18O](-2)    1.109e-001
-   H2[18O]        1.108e-001  1.991e-003    -0.955    -2.701    -1.746     (0)  
-   HCO2[18O]-     9.384e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   HC[18O]O2-     9.384e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-     9.384e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   CO[18O]        4.141e-006  4.148e-006    -5.383    -5.382     0.001     (0)  
-   CaHCO2[18O]+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-[18O](0)     4.996e-017
-   O[18O]         4.986e-017  4.995e-017   -16.302   -16.302     0.001     (0)  
-   [18O]2         4.974e-020  4.983e-020   -19.303   -19.303     0.001     (0)  
-
-------------------------------Saturation indices-------------------------------
-
-	Phase               SI   log IAP   log K(298 K,   1 atm)
-
-	[13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
-	[13C]H4(g)     -122.06   -124.92   -2.86  [13C]H4
-	[13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
-	[13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
-	[14C][18O]2(g)  -19.99    -21.49   -1.50  [14C][18O]2
-	[14C]H4(g)     -133.20   -136.06   -2.86  [14C]H4
-	[14C]O2(g)      -14.62    -16.09   -1.47  [14C]O2
-	[14C]O[18O](g)  -17.00    -18.79   -1.79  [14C]O[18O]
-	[18O]2(g)       -17.01    -19.30   -2.29  [18O]2
-	C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
-	Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
-	Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
-	Ca[13C]O3(s)     -1.96      6.24    8.20  Ca[13C]O3
-	Ca[13C]O[18O]2(s)  -6.86      0.84    7.69  Ca[13C]O[18O]2
-	Ca[14C][18O]3(s) -21.15    -13.00    8.15  Ca[14C][18O]3
-	Ca[14C]O2[18O](s) -15.30     -7.60    7.70  Ca[14C]O2[18O]
-	Ca[14C]O3(s)    -13.09     -4.90    8.19  Ca[14C]O3
-	Ca[14C]O[18O]2(s) -17.99    -10.30    7.69  Ca[14C]O[18O]2
-	CaC[18O]3(s)     -8.07      0.09    8.16  CaC[18O]3
-	CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
-	CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
-	Calcite          -0.01     -8.49   -8.48  CaCO3
-	CH4(g)         -120.11   -122.97   -2.86  CH4
-	CO2(g)           -1.53     -3.00   -1.47  CO2
-	CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-	H2(g)           -36.09    -39.24   -3.15  H2
-	H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
-	H2O(g)           -1.51     -0.00    1.51  H2O
-	O2(g)           -11.01    -13.90   -2.89  O2
-	O[18O](g)       -13.71    -16.60   -2.89  O[18O]
-
-
-Reaction step 93.
-
-Using solution 1.	
-Using solid solution assemblage 1.	With [14C]
-Using reaction 1.	
-
-Reaction 1.	
-
-	 5.000e-004 moles of the following reaction have been added:
-
-	                 Relative
-	Reactant            moles
-
-	CaCO2[18O](s)        0.00608
-	CaCO[18O]2(s)        0.00001
-	CaC[18O]3(s)         0.00000
-	Ca[13C]O2[18O](s)      0.00007
-	Ca[13C]O3(s)         0.01101
-	Ca[13C]O[18O]2(s)      0.00000
-	Ca[13C][18O]3(s)      0.00000
-	Calcite              0.98283
-
-	                 Relative
-	Element             moles
-	C                    0.98893
-	Ca                   1.00000
-	O                    2.99384
-	[13C]                0.01108
-	[18O]                0.00618
-
-----------------------------------User print-----------------------------------
-
-Calcite added:            93  4.6500e-002  5.0000e-004 
-
---------------------------------Solid solutions--------------------------------
-
-
-Solid solution                Component        Moles  Delta moles   Mole fract
-
-Calcite                                    4.41e-002
-                                Calcite    4.33e-002    4.91e-004    9.83e-001
-                          CaCO2[18O](s)    2.67e-004    3.03e-006    6.05e-003
-                          CaCO[18O]2(s)    5.47e-007    6.21e-009    1.24e-005
-                           CaC[18O]3(s)    3.74e-010    4.25e-012    8.50e-009
-                           Ca[13C]O3(s)    4.84e-004    5.50e-006    1.10e-002
-                      Ca[13C]O2[18O](s)    2.98e-006    3.39e-008    6.77e-005
-                      Ca[13C]O[18O]2(s)    6.12e-009    6.96e-011    1.39e-007
-                       Ca[13C][18O]3(s)    4.19e-012    4.76e-014    9.51e-011
-                           Ca[14C]O3(s)    3.55e-015    4.77e-018    8.06e-014
-                      Ca[14C]O2[18O](s)    2.19e-017    2.94e-020    4.97e-016
-                      Ca[14C]O[18O]2(s)    4.49e-020    6.03e-023    1.02e-018
-                       Ca[14C][18O]3(s)    3.07e-023    4.13e-026    6.97e-022
-
---------------------------------Isotope Ratios---------------------------------
-
-            Isotope Ratio	       Ratio	    Input Units
-
-     R(18O)              	1.99521e-003	        -4.9833  permil    
-     R(13C)              	1.11484e-002	        -2.8428  permil    
-     R(14C)              	8.14878e-014	         6.9299  pmc       
-     R(18O) H2O(l)       	1.99520e-003	        -4.9849  permil    
-     R(18O) OH-          	1.92124e-003	        -41.872  permil    
-     R(18O) H3O+         	2.04134e-003	         18.023  permil    
-     R(18O) O2(aq)       	1.99520e-003	        -4.9849  permil    
-     R(13C) CO2(aq)      	1.10686e-002	         -9.979  permil    
-     R(14C) CO2(aq)      	8.03248e-014	          6.831  pmc       
-     R(18O) CO2(aq)      	2.07917e-003	         36.889  permil    
-     R(18O) HCO3-        	1.99520e-003	        -4.9849  permil    
-     R(13C) HCO3-        	1.11649e-002	        -1.3659  permil    
-     R(14C) HCO3-        	8.17285e-014	         6.9504  pmc       
-     R(18O) CO3-2        	1.99520e-003	        -4.9849  permil    
-     R(13C) CO3-2        	1.11489e-002	        -2.7991  permil    
-     R(14C) CO3-2        	8.14941e-014	         6.9304  pmc       
-     R(18O) Calcite      	2.05265e-003	         23.662  permil    
-     R(13C) Calcite      	1.11870e-002	        0.61202  permil    
-     R(14C) Calcite      	8.20526e-014	         6.9779  pmc       
-
---------------------------------Isotope Alphas---------------------------------
-
-                                                              1000ln(Alpha)
-                                                         ----------------------
-     Isotope Ratio                   Solution alpha      Solution        25.0 C
-
-Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
-Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
-Alpha 18O O2(aq)/H2O(l)                           1    -2.27e-009             0
-Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1  -7.6605e-012             0
-Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
-Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1  -1.6616e-009             0
-Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
-Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
-Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
-Alpha 13C Calcite/CO2(aq)                    1.0107        10.641        10.641
-Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	C                5.840e-003  5.823e-003
-	Ca               2.451e-003  2.444e-003
-	[13C]            6.511e-005  6.492e-005
-	[14C]            4.759e-016  4.745e-016
-	[18O]            1.109e-001  1.106e-001
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   6.989      Charge balance
-                                       pe  =  11.084      Adjusted to redox equilibrium
-                        Activity of water  =   0.998
-                           Ionic strength  =  7.138e-003
-                       Mass of water (kg)  =  9.971e-001
-                 Total alkalinity (eq/kg)  =  4.902e-003
-                       Total CO2 (mol/kg)  =  5.840e-003
-                      Temperature (deg C)  =  25.00
-                  Electrical balance (eq)  = -2.220e-014
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =   9
-                                  Total H  = 1.110126e+002
-                                  Total O  = 5.540996e+001
-
-----------------------------Distribution of species----------------------------
-
-                                               Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
-
-   H3O+           1.111e-007  1.027e-007    -6.954    -6.989    -0.034     (0)  
-   OH-            1.063e-007  9.713e-008    -6.973    -7.013    -0.039     (0)  
-   H2O            5.556e+001  9.980e-001     1.745    -0.001     0.000     18.07
-C(-4)        0.000e+000
-   CH4            0.000e+000  0.000e+000  -123.183  -123.183     0.001     (0)  
-C(4)         5.840e-003
-   HCO3-          4.703e-003  4.303e-003    -2.328    -2.366    -0.039     (0)  
-   CO2            9.958e-004  9.974e-004    -3.002    -3.001     0.001     (0)  
-   CaHCO3+        9.932e-005  9.111e-005    -4.003    -4.040    -0.037     (0)  
-   HCO[18O]O-     9.384e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   HCO2[18O]-     9.384e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   HC[18O]O2-     9.384e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   CaCO3          5.461e-006  5.470e-006    -5.263    -5.262     0.001     (0)  
-   CO[18O]        4.141e-006  4.148e-006    -5.383    -5.382     0.001     (0)  
-   CO3-2          2.801e-006  1.962e-006    -5.553    -5.707    -0.155     (0)  
-   CaHCO2[18O]+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaCO2[18O]     3.268e-008  3.274e-008    -7.486    -7.485     0.001     (0)  
-   HC[18O]O[18O]-  1.872e-008  1.713e-008    -7.728    -7.766    -0.039     (0)  
-   HCO[18O]2-     1.872e-008  1.713e-008    -7.728    -7.766    -0.039     (0)  
-   HC[18O]2O-     1.872e-008  1.713e-008    -7.728    -7.766    -0.039     (0)  
-   CO2[18O]-2     1.677e-008  1.175e-008    -7.776    -7.930    -0.155     (0)  
-Ca           2.451e-003
-   Ca+2           2.345e-003  1.659e-003    -2.630    -2.780    -0.150     (0)  
-   CaHCO3+        9.932e-005  9.111e-005    -4.003    -4.040    -0.037     (0)  
-   CaCO3          5.461e-006  5.470e-006    -5.263    -5.262     0.001     (0)  
-   CaH[13C]O3+    1.109e-006  1.017e-006    -5.955    -5.993    -0.037     (0)  
-   CaHCO2[18O]+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   Ca[13C]O3      6.088e-008  6.098e-008    -7.216    -7.215     0.001     (0)  
-   CaCO2[18O]     3.268e-008  3.274e-008    -7.486    -7.485     0.001     (0)  
-H(0)         1.016e-039
-   H2             5.081e-040  5.089e-040   -39.294   -39.293     0.001     (0)  
-O(0)         3.214e-014
-   O2             1.601e-014  1.603e-014   -13.796   -13.795     0.001     (0)  
-   O[18O]         6.387e-017  6.397e-017   -16.195   -16.194     0.001     (0)  
-[13C](-4)    0.000e+000
-   [13C]H4        0.000e+000  0.000e+000  -125.139  -125.138     0.001     (0)  
-[13C](4)     6.511e-005
-   H[13C]O3-      5.251e-005  4.804e-005    -4.280    -4.318    -0.039     (0)  
-   [13C]O2        1.102e-005  1.104e-005    -4.958    -4.957     0.001     (0)  
-   CaH[13C]O3+    1.109e-006  1.017e-006    -5.955    -5.993    -0.037     (0)  
-   H[13C]O[18O]O-  1.048e-007  9.586e-008    -6.980    -7.018    -0.039     (0)  
-   H[13C]O2[18O]-  1.048e-007  9.586e-008    -6.980    -7.018    -0.039     (0)  
-   H[13C][18O]O2-  1.048e-007  9.586e-008    -6.980    -7.018    -0.039     (0)  
-   Ca[13C]O3      6.088e-008  6.098e-008    -7.216    -7.215     0.001     (0)  
-   [13C]O[18O]    4.583e-008  4.591e-008    -7.339    -7.338     0.001     (0)  
-   [13C]O3-2      3.123e-008  2.188e-008    -7.505    -7.660    -0.155     (0)  
-   CaH[13C]O2[18O]+  2.213e-009  2.030e-009    -8.655    -8.693    -0.037     (0)  
-   CaH[13C]O[18O]O+  2.213e-009  2.030e-009    -8.655    -8.693    -0.037     (0)  
-   CaH[13C][18O]O2+  2.213e-009  2.030e-009    -8.655    -8.693    -0.037     (0)  
-   Ca[13C]O2[18O]  3.644e-010  3.650e-010    -9.438    -9.438     0.001     (0)  
-   H[13C][18O]O[18O]-  2.091e-010  1.913e-010    -9.680    -9.718    -0.039     (0)  
-   H[13C][18O]2O-  2.091e-010  1.913e-010    -9.680    -9.718    -0.039     (0)  
-   H[13C]O[18O]2-  2.091e-010  1.913e-010    -9.680    -9.718    -0.039     (0)  
-   [13C]O2[18O]-2  1.869e-010  1.310e-010    -9.728    -9.883    -0.155     (0)  
-[14C](-4)    0.000e+000
-   [14C]H4        0.000e+000  0.000e+000  -136.278  -136.278     0.001     (0)  
-[14C](4)     4.759e-016
-   H[14C]O3-      3.844e-016  3.517e-016   -15.415   -15.454    -0.039     (0)  
-   [14C]O2        7.999e-017  8.012e-017   -16.097   -16.096     0.001     (0)  
-   CaH[14C]O3+    8.117e-018  7.446e-018   -17.091   -17.128    -0.037     (0)  
-   H[14C][18O]O2-  7.670e-019  7.017e-019   -18.115   -18.154    -0.039     (0)  
-   H[14C]O[18O]O-  7.670e-019  7.017e-019   -18.115   -18.154    -0.039     (0)  
-   H[14C]O2[18O]-  7.670e-019  7.017e-019   -18.115   -18.154    -0.039     (0)  
-   Ca[14C]O3      4.450e-019  4.457e-019   -18.352   -18.351     0.001     (0)  
-   [14C]O[18O]    3.326e-019  3.332e-019   -18.478   -18.477     0.001     (0)  
-   [14C]O3-2      2.283e-019  1.599e-019   -18.642   -18.796    -0.155     (0)  
-   CaH[14C]O2[18O]+  1.620e-020  1.486e-020   -19.791   -19.828    -0.037     (0)  
-   CaH[14C][18O]O2+  1.620e-020  1.486e-020   -19.791   -19.828    -0.037     (0)  
-   CaH[14C]O[18O]O+  1.620e-020  1.486e-020   -19.791   -19.828    -0.037     (0)  
-   Ca[14C]O2[18O]  2.664e-021  2.668e-021   -20.575   -20.574     0.001     (0)  
-   H[14C][18O]2O-  1.530e-021  1.400e-021   -20.815   -20.854    -0.039     (0)  
-   H[14C][18O]O[18O]-  1.530e-021  1.400e-021   -20.815   -20.854    -0.039     (0)  
-   H[14C]O[18O]2-  1.530e-021  1.400e-021   -20.815   -20.854    -0.039     (0)  
-   [14C]O2[18O]-2  1.366e-021  9.572e-022   -20.864   -21.019    -0.155     (0)  
-[18O](-2)    1.109e-001
-   H2[18O]        1.108e-001  1.991e-003    -0.955    -2.701    -1.746     (0)  
-   HCO2[18O]-     9.384e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   HC[18O]O2-     9.384e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-     9.384e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   CO[18O]        4.141e-006  4.148e-006    -5.383    -5.382     0.001     (0)  
-   CaHCO2[18O]+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-[18O](0)     6.399e-017
-   O[18O]         6.387e-017  6.397e-017   -16.195   -16.194     0.001     (0)  
-   [18O]2         6.371e-020  6.382e-020   -19.196   -19.195     0.001     (0)  
-
-------------------------------Saturation indices-------------------------------
-
-	Phase               SI   log IAP   log K(298 K,   1 atm)
-
-	[13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
-	[13C]H4(g)     -122.28   -125.14   -2.86  [13C]H4
-	[13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
-	[13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
-	[14C][18O]2(g)  -19.99    -21.50   -1.50  [14C][18O]2
-	[14C]H4(g)     -133.42   -136.28   -2.86  [14C]H4
-	[14C]O2(g)      -14.63    -16.10   -1.47  [14C]O2
-	[14C]O[18O](g)  -17.01    -18.80   -1.79  [14C]O[18O]
-	[18O]2(g)       -16.90    -19.20   -2.29  [18O]2
-	C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
-	Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
-	Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
-	Ca[13C]O3(s)     -1.96      6.24    8.20  Ca[13C]O3
-	Ca[13C]O[18O]2(s)  -6.86      0.84    7.69  Ca[13C]O[18O]2
-	Ca[14C][18O]3(s) -21.16    -13.00    8.15  Ca[14C][18O]3
-	Ca[14C]O2[18O](s) -15.30     -7.60    7.70  Ca[14C]O2[18O]
-	Ca[14C]O3(s)    -13.09     -4.90    8.19  Ca[14C]O3
-	Ca[14C]O[18O]2(s) -17.99    -10.30    7.69  Ca[14C]O[18O]2
-	CaC[18O]3(s)     -8.07      0.09    8.16  CaC[18O]3
-	CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
-	CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
-	Calcite          -0.01     -8.49   -8.48  CaCO3
-	CH4(g)         -120.32   -123.18   -2.86  CH4
-	CO2(g)           -1.53     -3.00   -1.47  CO2
-	CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-	H2(g)           -36.14    -39.29   -3.15  H2
-	H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
-	H2O(g)           -1.51     -0.00    1.51  H2O
-	O2(g)           -10.90    -13.80   -2.89  O2
-	O[18O](g)       -13.60    -16.50   -2.89  O[18O]
-
-
-Reaction step 94.
-
-Using solution 1.	
-Using solid solution assemblage 1.	With [14C]
-Using reaction 1.	
-
-Reaction 1.	
-
-	 5.000e-004 moles of the following reaction have been added:
-
-	                 Relative
-	Reactant            moles
-
-	CaCO2[18O](s)        0.00608
-	CaCO[18O]2(s)        0.00001
-	CaC[18O]3(s)         0.00000
-	Ca[13C]O2[18O](s)      0.00007
-	Ca[13C]O3(s)         0.01101
-	Ca[13C]O[18O]2(s)      0.00000
-	Ca[13C][18O]3(s)      0.00000
-	Calcite              0.98283
-
-	                 Relative
-	Element             moles
-	C                    0.98893
-	Ca                   1.00000
-	O                    2.99384
-	[13C]                0.01108
-	[18O]                0.00618
-
-----------------------------------User print-----------------------------------
-
-Calcite added:            94  4.7000e-002  5.0000e-004 
-
---------------------------------Solid solutions--------------------------------
-
-
-Solid solution                Component        Moles  Delta moles   Mole fract
-
-Calcite                                    4.46e-002
-                                Calcite    4.38e-002    4.91e-004    9.83e-001
-                          CaCO2[18O](s)    2.70e-004    3.03e-006    6.05e-003
-                          CaCO[18O]2(s)    5.54e-007    6.21e-009    1.24e-005
-                           CaC[18O]3(s)    3.79e-010    4.25e-012    8.50e-009
-                           Ca[13C]O3(s)    4.90e-004    5.50e-006    1.10e-002
-                      Ca[13C]O2[18O](s)    3.02e-006    3.39e-008    6.77e-005
-                      Ca[13C]O[18O]2(s)    6.19e-009    6.96e-011    1.39e-007
-                       Ca[13C][18O]3(s)    4.24e-012    4.76e-014    9.51e-011
-                           Ca[14C]O3(s)    3.56e-015    4.68e-018    7.98e-014
-                      Ca[14C]O2[18O](s)    2.19e-017    2.88e-020    4.92e-016
-                      Ca[14C]O[18O]2(s)    4.50e-020    5.91e-023    1.01e-018
-                       Ca[14C][18O]3(s)    3.08e-023    4.05e-026    6.91e-022
-
---------------------------------Isotope Ratios---------------------------------
-
-            Isotope Ratio	       Ratio	    Input Units
-
-     R(18O)              	1.99521e-003	        -4.9832  permil    
-     R(13C)              	1.11486e-002	        -2.8283  permil    
-     R(14C)              	8.06795e-014	         6.8612  pmc       
-     R(18O) H2O(l)       	1.99520e-003	        -4.9847  permil    
-     R(18O) OH-          	1.92124e-003	        -41.872  permil    
-     R(18O) H3O+         	2.04134e-003	         18.023  permil    
-     R(18O) O2(aq)       	1.99520e-003	        -4.9847  permil    
-     R(13C) CO2(aq)      	1.10688e-002	        -9.9647  permil    
-     R(14C) CO2(aq)      	7.95280e-014	         6.7632  pmc       
-     R(18O) CO2(aq)      	2.07917e-003	          36.89  permil    
-     R(18O) HCO3-        	1.99520e-003	        -4.9847  permil    
-     R(13C) HCO3-        	1.11651e-002	        -1.3515  permil    
-     R(14C) HCO3-        	8.09178e-014	         6.8814  pmc       
-     R(18O) CO3-2        	1.99520e-003	        -4.9847  permil    
-     R(13C) CO3-2        	1.11491e-002	        -2.7846  permil    
-     R(14C) CO3-2        	8.06857e-014	         6.8617  pmc       
-     R(18O) Calcite      	2.05265e-003	         23.662  permil    
-     R(13C) Calcite      	1.11872e-002	         0.6265  permil    
-     R(14C) Calcite      	8.12386e-014	         6.9087  pmc       
-
---------------------------------Isotope Alphas---------------------------------
-
-                                                              1000ln(Alpha)
-                                                         ----------------------
-     Isotope Ratio                   Solution alpha      Solution        25.0 C
-
-Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
-Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
-Alpha 18O O2(aq)/H2O(l)                           1  -2.2738e-009             0
-Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1             0             0
-Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
-Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1  -1.6328e-009             0
-Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
-Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
-Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
-Alpha 13C Calcite/CO2(aq)                    1.0107        10.641        10.641
-Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	C                5.840e-003  5.823e-003
-	Ca               2.451e-003  2.444e-003
-	[13C]            6.511e-005  6.492e-005
-	[14C]            4.712e-016  4.698e-016
-	[18O]            1.109e-001  1.106e-001
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   6.989      Charge balance
-                                       pe  =  10.799      Adjusted to redox equilibrium
-                        Activity of water  =   0.998
-                           Ionic strength  =  7.138e-003
-                       Mass of water (kg)  =  9.971e-001
-                 Total alkalinity (eq/kg)  =  4.902e-003
-                       Total CO2 (mol/kg)  =  5.840e-003
-                      Temperature (deg C)  =  25.00
-                  Electrical balance (eq)  = -2.217e-014
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =   9
-                                  Total H  = 1.110126e+002
-                                  Total O  = 5.540996e+001
-
-----------------------------Distribution of species----------------------------
-
-                                               Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
-
-   H3O+           1.111e-007  1.027e-007    -6.954    -6.989    -0.034     (0)  
-   OH-            1.063e-007  9.713e-008    -6.973    -7.013    -0.039     (0)  
-   H2O            5.556e+001  9.980e-001     1.745    -0.001     0.000     18.07
-C(-4)        0.000e+000
-   CH4            0.000e+000  0.000e+000  -120.901  -120.900     0.001     (0)  
-C(4)         5.840e-003
-   HCO3-          4.703e-003  4.303e-003    -2.328    -2.366    -0.039     (0)  
-   CO2            9.958e-004  9.974e-004    -3.002    -3.001     0.001     (0)  
-   CaHCO3+        9.932e-005  9.111e-005    -4.003    -4.040    -0.037     (0)  
-   HCO2[18O]-     9.384e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   HC[18O]O2-     9.384e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-     9.384e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   CaCO3          5.461e-006  5.470e-006    -5.263    -5.262     0.001     (0)  
-   CO[18O]        4.141e-006  4.148e-006    -5.383    -5.382     0.001     (0)  
-   CO3-2          2.801e-006  1.962e-006    -5.553    -5.707    -0.155     (0)  
-   CaHCO2[18O]+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaCO2[18O]     3.268e-008  3.274e-008    -7.486    -7.485     0.001     (0)  
-   HC[18O]O[18O]-  1.872e-008  1.713e-008    -7.728    -7.766    -0.039     (0)  
-   HCO[18O]2-     1.872e-008  1.713e-008    -7.728    -7.766    -0.039     (0)  
-   HC[18O]2O-     1.872e-008  1.713e-008    -7.728    -7.766    -0.039     (0)  
-   CO2[18O]-2     1.677e-008  1.175e-008    -7.776    -7.930    -0.155     (0)  
-Ca           2.451e-003
-   Ca+2           2.345e-003  1.659e-003    -2.630    -2.780    -0.150     (0)  
-   CaHCO3+        9.932e-005  9.111e-005    -4.003    -4.040    -0.037     (0)  
-   CaCO3          5.461e-006  5.470e-006    -5.263    -5.262     0.001     (0)  
-   CaH[13C]O3+    1.109e-006  1.017e-006    -5.955    -5.993    -0.037     (0)  
-   CaHCO2[18O]+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   Ca[13C]O3      6.088e-008  6.098e-008    -7.216    -7.215     0.001     (0)  
-   CaCO2[18O]     3.268e-008  3.274e-008    -7.486    -7.485     0.001     (0)  
-H(0)         3.780e-039
-   H2             1.890e-039  1.893e-039   -38.724   -38.723     0.001     (0)  
-O(0)         2.322e-015
-   O2             1.156e-015  1.158e-015   -14.937   -14.936     0.001     (0)  
-   O[18O]         4.614e-018  4.622e-018   -17.336   -17.335     0.001     (0)  
-[13C](-4)    0.000e+000
-   [13C]H4        0.000e+000  0.000e+000  -122.857  -122.856     0.001     (0)  
-[13C](4)     6.511e-005
-   H[13C]O3-      5.251e-005  4.804e-005    -4.280    -4.318    -0.039     (0)  
-   [13C]O2        1.102e-005  1.104e-005    -4.958    -4.957     0.001     (0)  
-   CaH[13C]O3+    1.109e-006  1.017e-006    -5.955    -5.993    -0.037     (0)  
-   H[13C]O2[18O]-  1.048e-007  9.586e-008    -6.980    -7.018    -0.039     (0)  
-   H[13C][18O]O2-  1.048e-007  9.586e-008    -6.980    -7.018    -0.039     (0)  
-   H[13C]O[18O]O-  1.048e-007  9.586e-008    -6.980    -7.018    -0.039     (0)  
-   Ca[13C]O3      6.088e-008  6.098e-008    -7.216    -7.215     0.001     (0)  
-   [13C]O[18O]    4.583e-008  4.591e-008    -7.339    -7.338     0.001     (0)  
-   [13C]O3-2      3.123e-008  2.188e-008    -7.505    -7.660    -0.155     (0)  
-   CaH[13C]O[18O]O+  2.213e-009  2.030e-009    -8.655    -8.693    -0.037     (0)  
-   CaH[13C][18O]O2+  2.213e-009  2.030e-009    -8.655    -8.693    -0.037     (0)  
-   CaH[13C]O2[18O]+  2.213e-009  2.030e-009    -8.655    -8.693    -0.037     (0)  
-   Ca[13C]O2[18O]  3.644e-010  3.650e-010    -9.438    -9.438     0.001     (0)  
-   H[13C][18O]O[18O]-  2.091e-010  1.913e-010    -9.680    -9.718    -0.039     (0)  
-   H[13C][18O]2O-  2.091e-010  1.913e-010    -9.680    -9.718    -0.039     (0)  
-   H[13C]O[18O]2-  2.091e-010  1.913e-010    -9.680    -9.718    -0.039     (0)  
-   [13C]O2[18O]-2  1.869e-010  1.310e-010    -9.728    -9.883    -0.155     (0)  
-[14C](-4)    0.000e+000
-   [14C]H4        0.000e+000  0.000e+000  -134.000  -134.000     0.001     (0)  
-[14C](4)     4.712e-016
-   H[14C]O3-      3.806e-016  3.482e-016   -15.420   -15.458    -0.039     (0)  
-   [14C]O2        7.919e-017  7.932e-017   -16.101   -16.101     0.001     (0)  
-   CaH[14C]O3+    8.037e-018  7.373e-018   -17.095   -17.132    -0.037     (0)  
-   H[14C][18O]O2-  7.594e-019  6.947e-019   -18.120   -18.158    -0.039     (0)  
-   H[14C]O[18O]O-  7.594e-019  6.947e-019   -18.120   -18.158    -0.039     (0)  
-   H[14C]O2[18O]-  7.594e-019  6.947e-019   -18.120   -18.158    -0.039     (0)  
-   Ca[14C]O3      4.406e-019  4.413e-019   -18.356   -18.355     0.001     (0)  
-   [14C]O[18O]    3.293e-019  3.299e-019   -18.482   -18.482     0.001     (0)  
-   [14C]O3-2      2.260e-019  1.583e-019   -18.646   -18.800    -0.155     (0)  
-   CaH[14C]O2[18O]+  1.604e-020  1.471e-020   -19.795   -19.832    -0.037     (0)  
-   CaH[14C][18O]O2+  1.604e-020  1.471e-020   -19.795   -19.832    -0.037     (0)  
-   CaH[14C]O[18O]O+  1.604e-020  1.471e-020   -19.795   -19.832    -0.037     (0)  
-   Ca[14C]O2[18O]  2.637e-021  2.642e-021   -20.579   -20.578     0.001     (0)  
-   H[14C][18O]O[18O]-  1.515e-021  1.386e-021   -20.820   -20.858    -0.039     (0)  
-   H[14C]O[18O]2-  1.515e-021  1.386e-021   -20.820   -20.858    -0.039     (0)  
-   H[14C][18O]2O-  1.515e-021  1.386e-021   -20.820   -20.858    -0.039     (0)  
-   [14C]O2[18O]-2  1.353e-021  9.477e-022   -20.869   -21.023    -0.155     (0)  
-[18O](-2)    1.109e-001
-   H2[18O]        1.108e-001  1.991e-003    -0.955    -2.701    -1.746     (0)  
-   HCO2[18O]-     9.384e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   HC[18O]O2-     9.384e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-     9.384e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   CO[18O]        4.141e-006  4.148e-006    -5.383    -5.382     0.001     (0)  
-   CaHCO2[18O]+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-[18O](0)     4.624e-018
-   O[18O]         4.614e-018  4.622e-018   -17.336   -17.335     0.001     (0)  
-   [18O]2         4.603e-021  4.611e-021   -20.337   -20.336     0.001     (0)  
-
-------------------------------Saturation indices-------------------------------
-
-	Phase               SI   log IAP   log K(298 K,   1 atm)
-
-	[13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
-	[13C]H4(g)     -120.00   -122.86   -2.86  [13C]H4
-	[13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
-	[13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
-	[14C][18O]2(g)  -20.00    -21.50   -1.50  [14C][18O]2
-	[14C]H4(g)     -131.14   -134.00   -2.86  [14C]H4
-	[14C]O2(g)      -14.63    -16.10   -1.47  [14C]O2
-	[14C]O[18O](g)  -17.01    -18.80   -1.79  [14C]O[18O]
-	[18O]2(g)       -18.05    -20.34   -2.29  [18O]2
-	C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
-	Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
-	Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
-	Ca[13C]O3(s)     -1.96      6.24    8.20  Ca[13C]O3
-	Ca[13C]O[18O]2(s)  -6.86      0.84    7.69  Ca[13C]O[18O]2
-	Ca[14C][18O]3(s) -21.16    -13.01    8.15  Ca[14C][18O]3
-	Ca[14C]O2[18O](s) -15.31     -7.61    7.70  Ca[14C]O2[18O]
-	Ca[14C]O3(s)    -13.10     -4.91    8.19  Ca[14C]O3
-	Ca[14C]O[18O]2(s) -18.00    -10.31    7.69  Ca[14C]O[18O]2
-	CaC[18O]3(s)     -8.07      0.09    8.16  CaC[18O]3
-	CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
-	CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
-	Calcite          -0.01     -8.49   -8.48  CaCO3
-	CH4(g)         -118.04   -120.90   -2.86  CH4
-	CO2(g)           -1.53     -3.00   -1.47  CO2
-	CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-	H2(g)           -35.57    -38.72   -3.15  H2
-	H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
-	H2O(g)           -1.51     -0.00    1.51  H2O
-	O2(g)           -12.04    -14.94   -2.89  O2
-	O[18O](g)       -14.74    -17.64   -2.89  O[18O]
-
-
-Reaction step 95.
-
-Using solution 1.	
-Using solid solution assemblage 1.	With [14C]
-Using reaction 1.	
-
-Reaction 1.	
-
-	 5.000e-004 moles of the following reaction have been added:
-
-	                 Relative
-	Reactant            moles
-
-	CaCO2[18O](s)        0.00608
-	CaCO[18O]2(s)        0.00001
-	CaC[18O]3(s)         0.00000
-	Ca[13C]O2[18O](s)      0.00007
-	Ca[13C]O3(s)         0.01101
-	Ca[13C]O[18O]2(s)      0.00000
-	Ca[13C][18O]3(s)      0.00000
-	Calcite              0.98283
-
-	                 Relative
-	Element             moles
-	C                    0.98893
-	Ca                   1.00000
-	O                    2.99384
-	[13C]                0.01108
-	[18O]                0.00618
-
-----------------------------------User print-----------------------------------
-
-Calcite added:            95  4.7500e-002  5.0000e-004 
-
---------------------------------Solid solutions--------------------------------
-
-
-Solid solution                Component        Moles  Delta moles   Mole fract
-
-Calcite                                    4.51e-002
-                                Calcite    4.43e-002    4.91e-004    9.83e-001
-                          CaCO2[18O](s)    2.73e-004    3.03e-006    6.05e-003
-                          CaCO[18O]2(s)    5.60e-007    6.21e-009    1.24e-005
-                           CaC[18O]3(s)    3.83e-010    4.25e-012    8.50e-009
-                           Ca[13C]O3(s)    4.95e-004    5.50e-006    1.10e-002
-                      Ca[13C]O2[18O](s)    3.05e-006    3.39e-008    6.77e-005
-                      Ca[13C]O[18O]2(s)    6.26e-009    6.96e-011    1.39e-007
-                       Ca[13C][18O]3(s)    4.28e-012    4.76e-014    9.51e-011
-                           Ca[14C]O3(s)    3.56e-015    4.59e-018    7.91e-014
-                      Ca[14C]O2[18O](s)    2.19e-017    2.82e-020    4.87e-016
-                      Ca[14C]O[18O]2(s)    4.50e-020    5.80e-023    9.99e-019
-                       Ca[14C][18O]3(s)    3.08e-023    3.97e-026    6.84e-022
-
---------------------------------Isotope Ratios---------------------------------
-
-            Isotope Ratio	       Ratio	    Input Units
-
-     R(18O)              	1.99521e-003	        -4.9831  permil    
-     R(13C)              	1.11487e-002	        -2.8142  permil    
-     R(14C)              	7.98870e-014	         6.7938  pmc       
-     R(18O) H2O(l)       	1.99520e-003	        -4.9846  permil    
-     R(18O) OH-          	1.92124e-003	        -41.872  permil    
-     R(18O) H3O+         	2.04134e-003	         18.023  permil    
-     R(13C) CO2(aq)      	1.10690e-002	        -9.9506  permil    
-     R(14C) CO2(aq)      	7.87468e-014	         6.6968  pmc       
-     R(18O) CO2(aq)      	2.07917e-003	          36.89  permil    
-     R(18O) HCO3-        	1.99520e-003	        -4.9846  permil    
-     R(13C) HCO3-        	1.11652e-002	        -1.3373  permil    
-     R(14C) HCO3-        	8.01230e-014	         6.8138  pmc       
-     R(18O) CO3-2        	1.99520e-003	        -4.9846  permil    
-     R(13C) CO3-2        	1.11492e-002	        -2.7705  permil    
-     R(14C) CO3-2        	7.98932e-014	         6.7943  pmc       
-     R(13C) CH4(aq)      	1.10690e-002	        -9.9506  permil    
-     R(14C) CH4(aq)      	7.87468e-014	         6.6968  pmc       
-     R(18O) Calcite      	2.05265e-003	         23.662  permil    
-     R(13C) Calcite      	1.11874e-002	        0.64069  permil    
-     R(14C) Calcite      	8.04407e-014	         6.8408  pmc       
-
---------------------------------Isotope Alphas---------------------------------
-
-                                                              1000ln(Alpha)
-                                                         ----------------------
-     Isotope Ratio                   Solution alpha      Solution        25.0 C
-
-Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
-Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
-Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1  -8.8818e-013             0
-Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
-Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1  -1.5835e-009             0
-Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
-Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
-Alpha 13C CH4(aq)/CO2(aq)                         1   7.1054e-012             0
-Alpha 14C CH4(aq)/CO2(aq)                         1   8.8818e-012             0
-Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
-Alpha 13C Calcite/CO2(aq)                    1.0107        10.641        10.641
-Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	C                5.840e-003  5.823e-003
-	Ca               2.451e-003  2.444e-003
-	[13C]            6.511e-005  6.492e-005
-	[14C]            4.665e-016  4.652e-016
-	[18O]            1.109e-001  1.106e-001
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   6.989      Charge balance
-                                       pe  =  -1.522      Adjusted to redox equilibrium
-                        Activity of water  =   0.998
-                           Ionic strength  =  7.138e-003
-                       Mass of water (kg)  =  9.971e-001
-                 Total alkalinity (eq/kg)  =  4.902e-003
-                       Total CO2 (mol/kg)  =  5.840e-003
-                      Temperature (deg C)  =  25.00
-                  Electrical balance (eq)  = -2.285e-014
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  23
-                                  Total H  = 1.110126e+002
-                                  Total O  = 5.540996e+001
-
-----------------------------Distribution of species----------------------------
-
-                                               Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
-
-   H3O+           1.111e-007  1.027e-007    -6.954    -6.989    -0.034     (0)  
-   OH-            1.063e-007  9.713e-008    -6.973    -7.013    -0.039     (0)  
-   H2O            5.556e+001  9.980e-001     1.745    -0.001     0.000     18.07
-C(-4)        4.575e-023
-   CH4            4.575e-023  4.583e-023   -22.340   -22.339     0.001     (0)  
-C(4)         5.840e-003
-   HCO3-          4.703e-003  4.303e-003    -2.328    -2.366    -0.039     (0)  
-   CO2            9.958e-004  9.974e-004    -3.002    -3.001     0.001     (0)  
-   CaHCO3+        9.932e-005  9.111e-005    -4.003    -4.040    -0.037     (0)  
-   HC[18O]O2-     9.384e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-     9.384e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   HCO2[18O]-     9.384e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   CaCO3          5.461e-006  5.470e-006    -5.263    -5.262     0.001     (0)  
-   CO[18O]        4.141e-006  4.148e-006    -5.383    -5.382     0.001     (0)  
-   CO3-2          2.801e-006  1.962e-006    -5.553    -5.707    -0.155     (0)  
-   CaHCO2[18O]+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaCO2[18O]     3.268e-008  3.274e-008    -7.486    -7.485     0.001     (0)  
-   HC[18O]O[18O]-  1.872e-008  1.713e-008    -7.728    -7.766    -0.039     (0)  
-   HCO[18O]2-     1.872e-008  1.713e-008    -7.728    -7.766    -0.039     (0)  
-   HC[18O]2O-     1.872e-008  1.713e-008    -7.728    -7.766    -0.039     (0)  
-   CO2[18O]-2     1.677e-008  1.175e-008    -7.776    -7.930    -0.155     (0)  
-Ca           2.451e-003
-   Ca+2           2.345e-003  1.659e-003    -2.630    -2.780    -0.150     (0)  
-   CaHCO3+        9.932e-005  9.111e-005    -4.003    -4.040    -0.037     (0)  
-   CaCO3          5.461e-006  5.470e-006    -5.263    -5.262     0.001     (0)  
-   CaH[13C]O3+    1.109e-006  1.017e-006    -5.955    -5.993    -0.037     (0)  
-   CaHCO2[18O]+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   Ca[13C]O3      6.088e-008  6.098e-008    -7.216    -7.215     0.001     (0)  
-   CaCO2[18O]     3.268e-008  3.274e-008    -7.486    -7.485     0.001     (0)  
-H(0)         1.651e-014
-   H2             8.257e-015  8.271e-015   -14.083   -14.082     0.001     (0)  
-O(0)         0.000e+000
-   O2             0.000e+000  0.000e+000   -64.218   -64.217     0.001     (0)  
-   O[18O]         0.000e+000  0.000e+000   -66.617   -66.616     0.001     (0)  
-[13C](-4)    5.064e-025
-   [13C]H4        5.064e-025  5.073e-025   -24.295   -24.295     0.001     (0)  
-[13C](4)     6.511e-005
-   H[13C]O3-      5.252e-005  4.804e-005    -4.280    -4.318    -0.039     (0)  
-   [13C]O2        1.102e-005  1.104e-005    -4.958    -4.957     0.001     (0)  
-   CaH[13C]O3+    1.109e-006  1.017e-006    -5.955    -5.993    -0.037     (0)  
-   H[13C][18O]O2-  1.048e-007  9.586e-008    -6.980    -7.018    -0.039     (0)  
-   H[13C]O[18O]O-  1.048e-007  9.586e-008    -6.980    -7.018    -0.039     (0)  
-   H[13C]O2[18O]-  1.048e-007  9.586e-008    -6.980    -7.018    -0.039     (0)  
-   Ca[13C]O3      6.088e-008  6.098e-008    -7.216    -7.215     0.001     (0)  
-   [13C]O[18O]    4.584e-008  4.591e-008    -7.339    -7.338     0.001     (0)  
-   [13C]O3-2      3.123e-008  2.188e-008    -7.505    -7.660    -0.155     (0)  
-   CaH[13C][18O]O2+  2.213e-009  2.030e-009    -8.655    -8.693    -0.037     (0)  
-   CaH[13C]O2[18O]+  2.213e-009  2.030e-009    -8.655    -8.693    -0.037     (0)  
-   CaH[13C]O[18O]O+  2.213e-009  2.030e-009    -8.655    -8.693    -0.037     (0)  
-   Ca[13C]O2[18O]  3.644e-010  3.650e-010    -9.438    -9.438     0.001     (0)  
-   H[13C][18O]O[18O]-  2.091e-010  1.913e-010    -9.680    -9.718    -0.039     (0)  
-   H[13C][18O]2O-  2.091e-010  1.913e-010    -9.680    -9.718    -0.039     (0)  
-   H[13C]O[18O]2-  2.091e-010  1.913e-010    -9.680    -9.718    -0.039     (0)  
-   [13C]O2[18O]-2  1.869e-010  1.310e-010    -9.728    -9.883    -0.155     (0)  
-[14C](-4)    3.603e-036
-   [14C]H4        3.603e-036  3.609e-036   -35.443   -35.443     0.001     (0)  
-[14C](4)     4.665e-016
-   H[14C]O3-      3.769e-016  3.448e-016   -15.424   -15.462    -0.039     (0)  
-   [14C]O2        7.842e-017  7.855e-017   -16.106   -16.105     0.001     (0)  
-   CaH[14C]O3+    7.958e-018  7.300e-018   -17.099   -17.137    -0.037     (0)  
-   H[14C][18O]O2-  7.519e-019  6.879e-019   -18.124   -18.162    -0.039     (0)  
-   H[14C]O[18O]O-  7.519e-019  6.879e-019   -18.124   -18.162    -0.039     (0)  
-   H[14C]O2[18O]-  7.519e-019  6.879e-019   -18.124   -18.162    -0.039     (0)  
-   Ca[14C]O3      4.363e-019  4.370e-019   -18.360   -18.360     0.001     (0)  
-   [14C]O[18O]    3.261e-019  3.266e-019   -18.487   -18.486     0.001     (0)  
-   [14C]O3-2      2.238e-019  1.568e-019   -18.650   -18.805    -0.155     (0)  
-   CaH[14C]O2[18O]+  1.588e-020  1.457e-020   -19.799   -19.837    -0.037     (0)  
-   CaH[14C][18O]O2+  1.588e-020  1.457e-020   -19.799   -19.837    -0.037     (0)  
-   CaH[14C]O[18O]O+  1.588e-020  1.457e-020   -19.799   -19.837    -0.037     (0)  
-   Ca[14C]O2[18O]  2.611e-021  2.616e-021   -20.583   -20.582     0.001     (0)  
-   H[14C]O[18O]2-  1.500e-021  1.372e-021   -20.824   -20.862    -0.039     (0)  
-   H[14C][18O]2O-  1.500e-021  1.372e-021   -20.824   -20.862    -0.039     (0)  
-   H[14C][18O]O[18O]-  1.500e-021  1.372e-021   -20.824   -20.862    -0.039     (0)  
-   [14C]O2[18O]-2  1.340e-021  9.384e-022   -20.873   -21.028    -0.155     (0)  
-[18O](-2)    1.109e-001
-   H2[18O]        1.108e-001  1.991e-003    -0.955    -2.701    -1.746     (0)  
-   HCO2[18O]-     9.384e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   HC[18O]O2-     9.384e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-     9.384e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   CO[18O]        4.141e-006  4.148e-006    -5.383    -5.382     0.001     (0)  
-   CaHCO2[18O]+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-[18O](0)     0.000e+000
-   O[18O]         0.000e+000  0.000e+000   -66.617   -66.616     0.001     (0)  
-   [18O]2         0.000e+000  0.000e+000   -69.618   -69.617     0.001     (0)  
-
-------------------------------Saturation indices-------------------------------
-
-	Phase               SI   log IAP   log K(298 K,   1 atm)
-
-	[13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
-	[13C]H4(g)      -21.43    -24.29   -2.86  [13C]H4
-	[13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
-	[13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
-	[14C][18O]2(g)  -20.00    -21.50   -1.50  [14C][18O]2
-	[14C]H4(g)      -32.58    -35.44   -2.86  [14C]H4
-	[14C]O2(g)      -14.64    -16.10   -1.47  [14C]O2
-	[14C]O[18O](g)  -17.02    -18.80   -1.79  [14C]O[18O]
-	[18O]2(g)       -67.33    -69.62   -2.29  [18O]2
-	C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
-	Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
-	Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
-	Ca[13C]O3(s)     -1.96      6.24    8.20  Ca[13C]O3
-	Ca[13C]O[18O]2(s)  -6.86      0.84    7.69  Ca[13C]O[18O]2
-	Ca[14C][18O]3(s) -21.17    -13.01    8.15  Ca[14C][18O]3
-	Ca[14C]O2[18O](s) -15.31     -7.61    7.70  Ca[14C]O2[18O]
-	Ca[14C]O3(s)    -13.10     -4.91    8.19  Ca[14C]O3
-	Ca[14C]O[18O]2(s) -18.00    -10.31    7.69  Ca[14C]O[18O]2
-	CaC[18O]3(s)     -8.07      0.09    8.16  CaC[18O]3
-	CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
-	CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
-	Calcite          -0.01     -8.49   -8.48  CaCO3
-	CH4(g)          -19.48    -22.34   -2.86  CH4
-	CO2(g)           -1.53     -3.00   -1.47  CO2
-	CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-	H2(g)           -10.93    -14.08   -3.15  H2
-	H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
-	H2O(g)           -1.51     -0.00    1.51  H2O
-	O2(g)           -61.32    -64.22   -2.89  O2
-	O[18O](g)       -64.02    -66.92   -2.89  O[18O]
-
-
-Reaction step 96.
-
-Using solution 1.	
-Using solid solution assemblage 1.	With [14C]
-Using reaction 1.	
-
-Reaction 1.	
-
-	 5.000e-004 moles of the following reaction have been added:
-
-	                 Relative
-	Reactant            moles
-
-	CaCO2[18O](s)        0.00608
-	CaCO[18O]2(s)        0.00001
-	CaC[18O]3(s)         0.00000
-	Ca[13C]O2[18O](s)      0.00007
-	Ca[13C]O3(s)         0.01101
-	Ca[13C]O[18O]2(s)      0.00000
-	Ca[13C][18O]3(s)      0.00000
-	Calcite              0.98283
-
-	                 Relative
-	Element             moles
-	C                    0.98893
-	Ca                   1.00000
-	O                    2.99384
-	[13C]                0.01108
-	[18O]                0.00618
-
-----------------------------------User print-----------------------------------
-
-Calcite added:            96  4.8000e-002  5.0000e-004 
-
---------------------------------Solid solutions--------------------------------
-
-
-Solid solution                Component        Moles  Delta moles   Mole fract
-
-Calcite                                    4.56e-002
-                                Calcite    4.48e-002    4.91e-004    9.83e-001
-                          CaCO2[18O](s)    2.76e-004    3.03e-006    6.05e-003
-                          CaCO[18O]2(s)    5.66e-007    6.21e-009    1.24e-005
-                           CaC[18O]3(s)    3.87e-010    4.25e-012    8.50e-009
-                           Ca[13C]O3(s)    5.01e-004    5.50e-006    1.10e-002
-                      Ca[13C]O2[18O](s)    3.08e-006    3.39e-008    6.77e-005
-                      Ca[13C]O[18O]2(s)    6.33e-009    6.96e-011    1.39e-007
-                       Ca[13C][18O]3(s)    4.33e-012    4.76e-014    9.51e-011
-                           Ca[14C]O3(s)    3.57e-015    4.50e-018    7.83e-014
-                      Ca[14C]O2[18O](s)    2.20e-017    2.77e-020    4.82e-016
-                      Ca[14C]O[18O]2(s)    4.51e-020    5.69e-023    9.90e-019
-                       Ca[14C][18O]3(s)    3.08e-023    3.89e-026    6.77e-022
-
---------------------------------Isotope Ratios---------------------------------
-
-            Isotope Ratio	       Ratio	    Input Units
-
-     R(18O)              	1.99521e-003	        -4.9829  permil    
-     R(13C)              	1.11489e-002	        -2.8003  permil    
-     R(14C)              	7.91099e-014	         6.7277  pmc       
-     R(18O) H2O(l)       	1.99521e-003	        -4.9844  permil    
-     R(18O) OH-          	1.92124e-003	        -41.872  permil    
-     R(18O) H3O+         	2.04134e-003	         18.024  permil    
-     R(13C) CO2(aq)      	1.10691e-002	        -9.9369  permil    
-     R(14C) CO2(aq)      	7.79809e-014	         6.6317  pmc       
-     R(18O) CO2(aq)      	2.07917e-003	          36.89  permil    
-     R(18O) HCO3-        	1.99521e-003	        -4.9844  permil    
-     R(13C) HCO3-        	1.11654e-002	        -1.3234  permil    
-     R(14C) HCO3-        	7.93436e-014	         6.7476  pmc       
-     R(18O) CO3-2        	1.99521e-003	        -4.9844  permil    
-     R(13C) CO3-2        	1.11494e-002	        -2.7566  permil    
-     R(14C) CO3-2        	7.91160e-014	         6.7282  pmc       
-     R(13C) CH4(aq)      	1.10691e-002	        -9.9369  permil    
-     R(14C) CH4(aq)      	7.79809e-014	         6.6317  pmc       
-     R(18O) Calcite      	2.05265e-003	         23.662  permil    
-     R(13C) Calcite      	1.11875e-002	         0.6546  permil    
-     R(14C) Calcite      	7.96582e-014	         6.7743  pmc       
-
---------------------------------Isotope Alphas---------------------------------
-
-                                                              1000ln(Alpha)
-                                                         ----------------------
-     Isotope Ratio                   Solution alpha      Solution        25.0 C
-
-Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
-Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
-Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1  -2.5535e-012             0
-Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
-Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1  -1.6058e-009             0
-Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
-Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
-Alpha 13C CH4(aq)/CO2(aq)                         1   5.9952e-012             0
-Alpha 14C CH4(aq)/CO2(aq)                         1  -8.4377e-012             0
-Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
-Alpha 13C Calcite/CO2(aq)                    1.0107        10.641        10.641
-Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	C                5.840e-003  5.823e-003
-	Ca               2.451e-003  2.444e-003
-	[13C]            6.511e-005  6.492e-005
-	[14C]            4.620e-016  4.606e-016
-	[18O]            1.109e-001  1.106e-001
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   6.989      Charge balance
-                                       pe  =  -1.443      Adjusted to redox equilibrium
-                        Activity of water  =   0.998
-                           Ionic strength  =  7.138e-003
-                       Mass of water (kg)  =  9.971e-001
-                 Total alkalinity (eq/kg)  =  4.902e-003
-                       Total CO2 (mol/kg)  =  5.840e-003
-                      Temperature (deg C)  =  25.00
-                  Electrical balance (eq)  = -2.284e-014
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =   9
-                                  Total H  = 1.110126e+002
-                                  Total O  = 5.540996e+001
-
-----------------------------Distribution of species----------------------------
-
-                                               Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
-
-   H3O+           1.111e-007  1.027e-007    -6.954    -6.989    -0.034     (0)  
-   OH-            1.063e-007  9.713e-008    -6.973    -7.013    -0.039     (0)  
-   H2O            5.556e+001  9.980e-001     1.745    -0.001     0.000     18.07
-C(-4)        1.077e-023
-   CH4            1.077e-023  1.079e-023   -22.968   -22.967     0.001     (0)  
-C(4)         5.840e-003
-   HCO3-          4.703e-003  4.303e-003    -2.328    -2.366    -0.039     (0)  
-   CO2            9.958e-004  9.974e-004    -3.002    -3.001     0.001     (0)  
-   CaHCO3+        9.932e-005  9.111e-005    -4.003    -4.040    -0.037     (0)  
-   HCO[18O]O-     9.384e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   HCO2[18O]-     9.384e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   HC[18O]O2-     9.384e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   CaCO3          5.461e-006  5.470e-006    -5.263    -5.262     0.001     (0)  
-   CO[18O]        4.141e-006  4.148e-006    -5.383    -5.382     0.001     (0)  
-   CO3-2          2.801e-006  1.962e-006    -5.553    -5.707    -0.155     (0)  
-   CaHCO2[18O]+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaCO2[18O]     3.268e-008  3.274e-008    -7.486    -7.485     0.001     (0)  
-   HC[18O]O[18O]-  1.872e-008  1.713e-008    -7.728    -7.766    -0.039     (0)  
-   HCO[18O]2-     1.872e-008  1.713e-008    -7.728    -7.766    -0.039     (0)  
-   HC[18O]2O-     1.872e-008  1.713e-008    -7.728    -7.766    -0.039     (0)  
-   CO2[18O]-2     1.677e-008  1.175e-008    -7.776    -7.930    -0.155     (0)  
-Ca           2.451e-003
-   Ca+2           2.345e-003  1.659e-003    -2.630    -2.780    -0.150     (0)  
-   CaHCO3+        9.932e-005  9.111e-005    -4.003    -4.040    -0.037     (0)  
-   CaCO3          5.461e-006  5.470e-006    -5.263    -5.262     0.001     (0)  
-   CaH[13C]O3+    1.109e-006  1.017e-006    -5.955    -5.993    -0.037     (0)  
-   CaHCO2[18O]+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   Ca[13C]O3      6.088e-008  6.098e-008    -7.216    -7.215     0.001     (0)  
-   CaCO2[18O]     3.268e-008  3.274e-008    -7.486    -7.485     0.001     (0)  
-H(0)         1.150e-014
-   H2             5.752e-015  5.761e-015   -14.240   -14.239     0.001     (0)  
-O(0)         0.000e+000
-   O2             0.000e+000  0.000e+000   -63.903   -63.903     0.001     (0)  
-   O[18O]         0.000e+000  0.000e+000   -66.302   -66.302     0.001     (0)  
-[13C](-4)    1.192e-025
-   [13C]H4        1.192e-025  1.194e-025   -24.924   -24.923     0.001     (0)  
-[13C](4)     6.511e-005
-   H[13C]O3-      5.252e-005  4.805e-005    -4.280    -4.318    -0.039     (0)  
-   [13C]O2        1.102e-005  1.104e-005    -4.958    -4.957     0.001     (0)  
-   CaH[13C]O3+    1.109e-006  1.017e-006    -5.955    -5.993    -0.037     (0)  
-   H[13C]O[18O]O-  1.048e-007  9.586e-008    -6.980    -7.018    -0.039     (0)  
-   H[13C]O2[18O]-  1.048e-007  9.586e-008    -6.980    -7.018    -0.039     (0)  
-   H[13C][18O]O2-  1.048e-007  9.586e-008    -6.980    -7.018    -0.039     (0)  
-   Ca[13C]O3      6.088e-008  6.098e-008    -7.216    -7.215     0.001     (0)  
-   [13C]O[18O]    4.584e-008  4.591e-008    -7.339    -7.338     0.001     (0)  
-   [13C]O3-2      3.123e-008  2.188e-008    -7.505    -7.660    -0.155     (0)  
-   CaH[13C]O2[18O]+  2.213e-009  2.030e-009    -8.655    -8.693    -0.037     (0)  
-   CaH[13C]O[18O]O+  2.213e-009  2.030e-009    -8.655    -8.693    -0.037     (0)  
-   CaH[13C][18O]O2+  2.213e-009  2.030e-009    -8.655    -8.693    -0.037     (0)  
-   Ca[13C]O2[18O]  3.644e-010  3.650e-010    -9.438    -9.438     0.001     (0)  
-   H[13C][18O]O[18O]-  2.091e-010  1.913e-010    -9.680    -9.718    -0.039     (0)  
-   H[13C][18O]2O-  2.091e-010  1.913e-010    -9.680    -9.718    -0.039     (0)  
-   H[13C]O[18O]2-  2.091e-010  1.913e-010    -9.680    -9.718    -0.039     (0)  
-   [13C]O2[18O]-2  1.869e-010  1.310e-010    -9.728    -9.883    -0.155     (0)  
-[14C](-4)    8.399e-037
-   [14C]H4        8.399e-037  8.413e-037   -36.076   -36.075     0.001     (0)  
-[14C](4)     4.620e-016
-   H[14C]O3-      3.732e-016  3.414e-016   -15.428   -15.467    -0.039     (0)  
-   [14C]O2        7.765e-017  7.778e-017   -16.110   -16.109     0.001     (0)  
-   CaH[14C]O3+    7.881e-018  7.229e-018   -17.103   -17.141    -0.037     (0)  
-   H[14C][18O]O2-  7.446e-019  6.812e-019   -18.128   -18.167    -0.039     (0)  
-   H[14C]O[18O]O-  7.446e-019  6.812e-019   -18.128   -18.167    -0.039     (0)  
-   H[14C]O2[18O]-  7.446e-019  6.812e-019   -18.128   -18.167    -0.039     (0)  
-   Ca[14C]O3      4.320e-019  4.327e-019   -18.364   -18.364     0.001     (0)  
-   [14C]O[18O]    3.229e-019  3.234e-019   -18.491   -18.490     0.001     (0)  
-   [14C]O3-2      2.216e-019  1.553e-019   -18.654   -18.809    -0.155     (0)  
-   CaH[14C]O2[18O]+  1.572e-020  1.442e-020   -19.803   -19.841    -0.037     (0)  
-   CaH[14C][18O]O2+  1.572e-020  1.442e-020   -19.803   -19.841    -0.037     (0)  
-   CaH[14C]O[18O]O+  1.572e-020  1.442e-020   -19.803   -19.841    -0.037     (0)  
-   Ca[14C]O2[18O]  2.586e-021  2.590e-021   -20.587   -20.587     0.001     (0)  
-   H[14C][18O]2O-  1.486e-021  1.359e-021   -20.828   -20.867    -0.039     (0)  
-   H[14C][18O]O[18O]-  1.486e-021  1.359e-021   -20.828   -20.867    -0.039     (0)  
-   H[14C]O[18O]2-  1.486e-021  1.359e-021   -20.828   -20.867    -0.039     (0)  
-   [14C]O2[18O]-2  1.327e-021  9.293e-022   -20.877   -21.032    -0.155     (0)  
-[18O](-2)    1.109e-001
-   H2[18O]        1.108e-001  1.991e-003    -0.955    -2.701    -1.746     (0)  
-   HCO2[18O]-     9.384e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   HC[18O]O2-     9.384e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-     9.384e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   CO[18O]        4.141e-006  4.148e-006    -5.383    -5.382     0.001     (0)  
-   CaHCO2[18O]+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-[18O](0)     0.000e+000
-   O[18O]         0.000e+000  0.000e+000   -66.302   -66.302     0.001     (0)  
-   [18O]2         0.000e+000  0.000e+000   -69.304   -69.303     0.001     (0)  
-
-------------------------------Saturation indices-------------------------------
-
-	Phase               SI   log IAP   log K(298 K,   1 atm)
-
-	[13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
-	[13C]H4(g)      -22.06    -24.92   -2.86  [13C]H4
-	[13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
-	[13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
-	[14C][18O]2(g)  -20.01    -21.51   -1.50  [14C][18O]2
-	[14C]H4(g)      -33.22    -36.08   -2.86  [14C]H4
-	[14C]O2(g)      -14.64    -16.11   -1.47  [14C]O2
-	[14C]O[18O](g)  -17.02    -18.81   -1.79  [14C]O[18O]
-	[18O]2(g)       -67.01    -69.30   -2.29  [18O]2
-	C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
-	Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
-	Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
-	Ca[13C]O3(s)     -1.96      6.24    8.20  Ca[13C]O3
-	Ca[13C]O[18O]2(s)  -6.86      0.84    7.69  Ca[13C]O[18O]2
-	Ca[14C][18O]3(s) -21.17    -13.01    8.15  Ca[14C][18O]3
-	Ca[14C]O2[18O](s) -15.32     -7.61    7.70  Ca[14C]O2[18O]
-	Ca[14C]O3(s)    -13.11     -4.91    8.19  Ca[14C]O3
-	Ca[14C]O[18O]2(s) -18.00    -10.31    7.69  Ca[14C]O[18O]2
-	CaC[18O]3(s)     -8.07      0.09    8.16  CaC[18O]3
-	CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
-	CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
-	Calcite          -0.01     -8.49   -8.48  CaCO3
-	CH4(g)          -20.11    -22.97   -2.86  CH4
-	CO2(g)           -1.53     -3.00   -1.47  CO2
-	CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-	H2(g)           -11.09    -14.24   -3.15  H2
-	H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
-	H2O(g)           -1.51     -0.00    1.51  H2O
-	O2(g)           -61.01    -63.90   -2.89  O2
-	O[18O](g)       -63.71    -66.60   -2.89  O[18O]
-
-
-Reaction step 97.
-
-Using solution 1.	
-Using solid solution assemblage 1.	With [14C]
-Using reaction 1.	
-
-Reaction 1.	
-
-	 5.000e-004 moles of the following reaction have been added:
-
-	                 Relative
-	Reactant            moles
-
-	CaCO2[18O](s)        0.00608
-	CaCO[18O]2(s)        0.00001
-	CaC[18O]3(s)         0.00000
-	Ca[13C]O2[18O](s)      0.00007
-	Ca[13C]O3(s)         0.01101
-	Ca[13C]O[18O]2(s)      0.00000
-	Ca[13C][18O]3(s)      0.00000
-	Calcite              0.98283
-
-	                 Relative
-	Element             moles
-	C                    0.98893
-	Ca                   1.00000
-	O                    2.99384
-	[13C]                0.01108
-	[18O]                0.00618
-
-----------------------------------User print-----------------------------------
-
-Calcite added:            97  4.8500e-002  5.0000e-004 
-
---------------------------------Solid solutions--------------------------------
-
-
-Solid solution                Component        Moles  Delta moles   Mole fract
-
-Calcite                                    4.61e-002
-                                Calcite    4.53e-002    4.91e-004    9.83e-001
-                          CaCO2[18O](s)    2.79e-004    3.03e-006    6.05e-003
-                          CaCO[18O]2(s)    5.72e-007    6.21e-009    1.24e-005
-                           CaC[18O]3(s)    3.91e-010    4.25e-012    8.50e-009
-                           Ca[13C]O3(s)    5.06e-004    5.50e-006    1.10e-002
-                      Ca[13C]O2[18O](s)    3.12e-006    3.39e-008    6.77e-005
-                      Ca[13C]O[18O]2(s)    6.40e-009    6.96e-011    1.39e-007
-                       Ca[13C][18O]3(s)    4.38e-012    4.76e-014    9.51e-011
-                           Ca[14C]O3(s)    3.57e-015    4.41e-018    7.75e-014
-                      Ca[14C]O2[18O](s)    2.20e-017    2.72e-020    4.77e-016
-                      Ca[14C]O[18O]2(s)    4.51e-020    5.58e-023    9.80e-019
-                       Ca[14C][18O]3(s)    3.09e-023    3.82e-026    6.71e-022
-
---------------------------------Isotope Ratios---------------------------------
-
-            Isotope Ratio	       Ratio	    Input Units
-
-     R(18O)              	1.99521e-003	        -4.9828  permil    
-     R(13C)              	1.11490e-002	        -2.7867  permil    
-     R(14C)              	7.83479e-014	         6.6629  pmc       
-     R(18O) H2O(l)       	1.99521e-003	        -4.9843  permil    
-     R(18O) OH-          	1.92124e-003	        -41.872  permil    
-     R(18O) H3O+         	2.04134e-003	         18.024  permil    
-     R(18O) O2(aq)       	1.99521e-003	        -4.9843  permil    
-     R(13C) CO2(aq)      	1.10693e-002	        -9.9234  permil    
-     R(14C) CO2(aq)      	7.72297e-014	         6.5678  pmc       
-     R(18O) CO2(aq)      	2.07917e-003	          36.89  permil    
-     R(18O) HCO3-        	1.99521e-003	        -4.9843  permil    
-     R(13C) HCO3-        	1.11656e-002	        -1.3098  permil    
-     R(14C) HCO3-        	7.85793e-014	         6.6826  pmc       
-     R(18O) CO3-2        	1.99521e-003	        -4.9843  permil    
-     R(13C) CO3-2        	1.11495e-002	         -2.743  permil    
-     R(14C) CO3-2        	7.83539e-014	         6.6634  pmc       
-     R(18O) Calcite      	2.05265e-003	         23.662  permil    
-     R(13C) Calcite      	1.11877e-002	        0.66825  permil    
-     R(14C) Calcite      	7.88909e-014	          6.709  pmc       
-
---------------------------------Isotope Alphas---------------------------------
-
-                                                              1000ln(Alpha)
-                                                         ----------------------
-     Isotope Ratio                   Solution alpha      Solution        25.0 C
-
-Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
-Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
-Alpha 18O O2(aq)/H2O(l)                           1  -2.2408e-009             0
-Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1  -2.9976e-012             0
-Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
-Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1  -1.6752e-009             0
-Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
-Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
-Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
-Alpha 13C Calcite/CO2(aq)                    1.0107        10.641        10.641
-Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	C                5.840e-003  5.823e-003
-	Ca               2.451e-003  2.444e-003
-	[13C]            6.511e-005  6.492e-005
-	[14C]            4.575e-016  4.562e-016
-	[18O]            1.109e-001  1.106e-001
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   6.989      Charge balance
-                                       pe  =  11.050      Adjusted to redox equilibrium
-                        Activity of water  =   0.998
-                           Ionic strength  =  7.138e-003
-                       Mass of water (kg)  =  9.971e-001
-                 Total alkalinity (eq/kg)  =  4.902e-003
-                       Total CO2 (mol/kg)  =  5.840e-003
-                      Temperature (deg C)  =  25.00
-                  Electrical balance (eq)  = -7.807e-014
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  19
-                                  Total H  = 1.110126e+002
-                                  Total O  = 5.540996e+001
-
-----------------------------Distribution of species----------------------------
-
-                                               Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
-
-   H3O+           1.111e-007  1.027e-007    -6.954    -6.989    -0.034     (0)  
-   OH-            1.063e-007  9.713e-008    -6.973    -7.013    -0.039     (0)  
-   H2O            5.556e+001  9.980e-001     1.745    -0.001     0.000     18.07
-C(-4)        0.000e+000
-   CH4            0.000e+000  0.000e+000  -122.913  -122.913     0.001     (0)  
-C(4)         5.840e-003
-   HCO3-          4.703e-003  4.303e-003    -2.328    -2.366    -0.039     (0)  
-   CO2            9.958e-004  9.974e-004    -3.002    -3.001     0.001     (0)  
-   CaHCO3+        9.932e-005  9.111e-005    -4.003    -4.040    -0.037     (0)  
-   HCO2[18O]-     9.384e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   HC[18O]O2-     9.384e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-     9.384e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   CaCO3          5.461e-006  5.470e-006    -5.263    -5.262     0.001     (0)  
-   CO[18O]        4.141e-006  4.148e-006    -5.383    -5.382     0.001     (0)  
-   CO3-2          2.801e-006  1.962e-006    -5.553    -5.707    -0.155     (0)  
-   CaHCO2[18O]+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaCO2[18O]     3.268e-008  3.274e-008    -7.486    -7.485     0.001     (0)  
-   HC[18O]O[18O]-  1.872e-008  1.713e-008    -7.728    -7.766    -0.039     (0)  
-   HCO[18O]2-     1.872e-008  1.713e-008    -7.728    -7.766    -0.039     (0)  
-   HC[18O]2O-     1.872e-008  1.713e-008    -7.728    -7.766    -0.039     (0)  
-   CO2[18O]-2     1.677e-008  1.175e-008    -7.776    -7.930    -0.155     (0)  
-Ca           2.451e-003
-   Ca+2           2.345e-003  1.659e-003    -2.630    -2.780    -0.150     (0)  
-   CaHCO3+        9.932e-005  9.111e-005    -4.003    -4.040    -0.037     (0)  
-   CaCO3          5.461e-006  5.470e-006    -5.263    -5.262     0.001     (0)  
-   CaH[13C]O3+    1.109e-006  1.017e-006    -5.955    -5.993    -0.037     (0)  
-   CaHCO2[18O]+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   Ca[13C]O3      6.088e-008  6.098e-008    -7.216    -7.215     0.001     (0)  
-   CaCO2[18O]     3.268e-008  3.274e-008    -7.486    -7.485     0.001     (0)  
-H(0)         1.187e-039
-   H2             5.935e-040  5.944e-040   -39.227   -39.226     0.001     (0)  
-O(0)         2.355e-014
-   O2             1.173e-014  1.175e-014   -13.931   -13.930     0.001     (0)  
-   O[18O]         4.681e-017  4.689e-017   -16.330   -16.329     0.001     (0)  
-[13C](-4)    0.000e+000
-   [13C]H4        0.000e+000  0.000e+000  -124.869  -124.869     0.001     (0)  
-[13C](4)     6.511e-005
-   H[13C]O3-      5.252e-005  4.805e-005    -4.280    -4.318    -0.039     (0)  
-   [13C]O2        1.102e-005  1.104e-005    -4.958    -4.957     0.001     (0)  
-   CaH[13C]O3+    1.109e-006  1.017e-006    -5.955    -5.993    -0.037     (0)  
-   H[13C]O2[18O]-  1.048e-007  9.586e-008    -6.980    -7.018    -0.039     (0)  
-   H[13C][18O]O2-  1.048e-007  9.586e-008    -6.980    -7.018    -0.039     (0)  
-   H[13C]O[18O]O-  1.048e-007  9.586e-008    -6.980    -7.018    -0.039     (0)  
-   Ca[13C]O3      6.088e-008  6.098e-008    -7.216    -7.215     0.001     (0)  
-   [13C]O[18O]    4.584e-008  4.591e-008    -7.339    -7.338     0.001     (0)  
-   [13C]O3-2      3.123e-008  2.188e-008    -7.505    -7.660    -0.155     (0)  
-   CaH[13C]O[18O]O+  2.213e-009  2.030e-009    -8.655    -8.693    -0.037     (0)  
-   CaH[13C][18O]O2+  2.213e-009  2.030e-009    -8.655    -8.693    -0.037     (0)  
-   CaH[13C]O2[18O]+  2.213e-009  2.030e-009    -8.655    -8.693    -0.037     (0)  
-   Ca[13C]O2[18O]  3.644e-010  3.650e-010    -9.438    -9.438     0.001     (0)  
-   H[13C][18O]O[18O]-  2.091e-010  1.913e-010    -9.680    -9.718    -0.039     (0)  
-   H[13C][18O]2O-  2.091e-010  1.913e-010    -9.680    -9.718    -0.039     (0)  
-   H[13C]O[18O]2-  2.091e-010  1.913e-010    -9.680    -9.718    -0.039     (0)  
-   [13C]O2[18O]-2  1.869e-010  1.310e-010    -9.728    -9.883    -0.155     (0)  
-[14C](-4)    0.000e+000
-   [14C]H4        0.000e+000  0.000e+000  -136.026  -136.025     0.001     (0)  
-[14C](4)     4.575e-016
-   H[14C]O3-      3.696e-016  3.381e-016   -15.432   -15.471    -0.039     (0)  
-   [14C]O2        7.691e-017  7.703e-017   -16.114   -16.113     0.001     (0)  
-   CaH[14C]O3+    7.805e-018  7.159e-018   -17.108   -17.145    -0.037     (0)  
-   H[14C][18O]O2-  7.374e-019  6.746e-019   -18.132   -18.171    -0.039     (0)  
-   H[14C]O[18O]O-  7.374e-019  6.746e-019   -18.132   -18.171    -0.039     (0)  
-   H[14C]O2[18O]-  7.374e-019  6.746e-019   -18.132   -18.171    -0.039     (0)  
-   Ca[14C]O3      4.279e-019  4.286e-019   -18.369   -18.368     0.001     (0)  
-   [14C]O[18O]    3.198e-019  3.203e-019   -18.495   -18.494     0.001     (0)  
-   [14C]O3-2      2.195e-019  1.538e-019   -18.659   -18.813    -0.155     (0)  
-   CaH[14C]O2[18O]+  1.557e-020  1.428e-020   -19.808   -19.845    -0.037     (0)  
-   CaH[14C][18O]O2+  1.557e-020  1.428e-020   -19.808   -19.845    -0.037     (0)  
-   CaH[14C]O[18O]O+  1.557e-020  1.428e-020   -19.808   -19.845    -0.037     (0)  
-   Ca[14C]O2[18O]  2.561e-021  2.565e-021   -20.592   -20.591     0.001     (0)  
-   H[14C][18O]O[18O]-  1.471e-021  1.346e-021   -20.832   -20.871    -0.039     (0)  
-   H[14C]O[18O]2-  1.471e-021  1.346e-021   -20.832   -20.871    -0.039     (0)  
-   H[14C][18O]2O-  1.471e-021  1.346e-021   -20.832   -20.871    -0.039     (0)  
-   [14C]O2[18O]-2  1.314e-021  9.203e-022   -20.881   -21.036    -0.155     (0)  
-[18O](-2)    1.109e-001
-   H2[18O]        1.108e-001  1.991e-003    -0.955    -2.701    -1.746     (0)  
-   HCO2[18O]-     9.384e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   HC[18O]O2-     9.384e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-     9.384e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   CO[18O]        4.141e-006  4.148e-006    -5.383    -5.382     0.001     (0)  
-   CaHCO2[18O]+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-[18O](0)     4.690e-017
-   O[18O]         4.681e-017  4.689e-017   -16.330   -16.329     0.001     (0)  
-   [18O]2         4.670e-020  4.677e-020   -19.331   -19.330     0.001     (0)  
-
-------------------------------Saturation indices-------------------------------
-
-	Phase               SI   log IAP   log K(298 K,   1 atm)
-
-	[13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
-	[13C]H4(g)     -122.01   -124.87   -2.86  [13C]H4
-	[13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
-	[13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
-	[14C][18O]2(g)  -20.01    -21.51   -1.50  [14C][18O]2
-	[14C]H4(g)     -133.16   -136.02   -2.86  [14C]H4
-	[14C]O2(g)      -14.64    -16.11   -1.47  [14C]O2
-	[14C]O[18O](g)  -17.03    -18.81   -1.79  [14C]O[18O]
-	[18O]2(g)       -17.04    -19.33   -2.29  [18O]2
-	C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
-	Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
-	Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
-	Ca[13C]O3(s)     -1.96      6.24    8.20  Ca[13C]O3
-	Ca[13C]O[18O]2(s)  -6.86      0.84    7.69  Ca[13C]O[18O]2
-	Ca[14C][18O]3(s) -21.17    -13.02    8.15  Ca[14C][18O]3
-	Ca[14C]O2[18O](s) -15.32     -7.62    7.70  Ca[14C]O2[18O]
-	Ca[14C]O3(s)    -13.11     -4.92    8.19  Ca[14C]O3
-	Ca[14C]O[18O]2(s) -18.01    -10.32    7.69  Ca[14C]O[18O]2
-	CaC[18O]3(s)     -8.07      0.09    8.16  CaC[18O]3
-	CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
-	CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
-	Calcite          -0.01     -8.49   -8.48  CaCO3
-	CH4(g)         -120.05   -122.91   -2.86  CH4
-	CO2(g)           -1.53     -3.00   -1.47  CO2
-	CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-	H2(g)           -36.08    -39.23   -3.15  H2
-	H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
-	H2O(g)           -1.51     -0.00    1.51  H2O
-	O2(g)           -11.04    -13.93   -2.89  O2
-	O[18O](g)       -13.74    -16.63   -2.89  O[18O]
-
-
-Reaction step 98.
-
-Using solution 1.	
-Using solid solution assemblage 1.	With [14C]
-Using reaction 1.	
-
-Reaction 1.	
-
-	 5.000e-004 moles of the following reaction have been added:
-
-	                 Relative
-	Reactant            moles
-
-	CaCO2[18O](s)        0.00608
-	CaCO[18O]2(s)        0.00001
-	CaC[18O]3(s)         0.00000
-	Ca[13C]O2[18O](s)      0.00007
-	Ca[13C]O3(s)         0.01101
-	Ca[13C]O[18O]2(s)      0.00000
-	Ca[13C][18O]3(s)      0.00000
-	Calcite              0.98283
-
-	                 Relative
-	Element             moles
-	C                    0.98893
-	Ca                   1.00000
-	O                    2.99384
-	[13C]                0.01108
-	[18O]                0.00618
-
-----------------------------------User print-----------------------------------
-
-Calcite added:            98  4.9000e-002  5.0000e-004 
-
---------------------------------Solid solutions--------------------------------
-
-
-Solid solution                Component        Moles  Delta moles   Mole fract
-
-Calcite                                    4.66e-002
-                                Calcite    4.58e-002    4.91e-004    9.83e-001
-                          CaCO2[18O](s)    2.82e-004    3.03e-006    6.05e-003
-                          CaCO[18O]2(s)    5.78e-007    6.21e-009    1.24e-005
-                           CaC[18O]3(s)    3.96e-010    4.25e-012    8.50e-009
-                           Ca[13C]O3(s)    5.12e-004    5.50e-006    1.10e-002
-                      Ca[13C]O2[18O](s)    3.15e-006    3.39e-008    6.77e-005
-                      Ca[13C]O[18O]2(s)    6.47e-009    6.96e-011    1.39e-007
-                       Ca[13C][18O]3(s)    4.43e-012    4.76e-014    9.51e-011
-                           Ca[14C]O3(s)    3.58e-015    4.33e-018    7.68e-014
-                      Ca[14C]O2[18O](s)    2.20e-017    2.66e-020    4.73e-016
-                      Ca[14C]O[18O]2(s)    4.52e-020    5.47e-023    9.71e-019
-                       Ca[14C][18O]3(s)    3.09e-023    3.74e-026    6.64e-022
-
---------------------------------Isotope Ratios---------------------------------
-
-            Isotope Ratio	       Ratio	    Input Units
-
-     R(18O)              	1.99521e-003	        -4.9826  permil    
-     R(13C)              	1.11492e-002	        -2.7734  permil    
-     R(14C)              	7.76003e-014	         6.5993  pmc       
-     R(18O) H2O(l)       	1.99521e-003	        -4.9842  permil    
-     R(18O) OH-          	1.92124e-003	        -41.872  permil    
-     R(18O) H3O+         	2.04134e-003	         18.024  permil    
-     R(18O) O2(aq)       	1.99521e-003	        -4.9842  permil    
-     R(13C) CO2(aq)      	1.10694e-002	        -9.9101  permil    
-     R(14C) CO2(aq)      	7.64928e-014	         6.5051  pmc       
-     R(18O) CO2(aq)      	2.07917e-003	          36.89  permil    
-     R(18O) HCO3-        	1.99521e-003	        -4.9842  permil    
-     R(13C) HCO3-        	1.11657e-002	        -1.2964  permil    
-     R(14C) HCO3-        	7.78295e-014	         6.6188  pmc       
-     R(18O) CO3-2        	1.99521e-003	        -4.9842  permil    
-     R(13C) CO3-2        	1.11497e-002	        -2.7297  permil    
-     R(14C) CO3-2        	7.76063e-014	         6.5998  pmc       
-     R(18O) Calcite      	2.05265e-003	         23.662  permil    
-     R(13C) Calcite      	1.11878e-002	        0.68164  permil    
-     R(14C) Calcite      	7.81382e-014	          6.645  pmc       
-
---------------------------------Isotope Alphas---------------------------------
-
-                                                              1000ln(Alpha)
-                                                         ----------------------
-     Isotope Ratio                   Solution alpha      Solution        25.0 C
-
-Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
-Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
-Alpha 18O O2(aq)/H2O(l)                           1   -2.251e-009             0
-Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1   -4.996e-012             0
-Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
-Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1  -1.7267e-009             0
-Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
-Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
-Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
-Alpha 13C Calcite/CO2(aq)                    1.0107        10.641        10.641
-Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	C                5.840e-003  5.823e-003
-	Ca               2.451e-003  2.444e-003
-	[13C]            6.511e-005  6.492e-005
-	[14C]            4.532e-016  4.519e-016
-	[18O]            1.109e-001  1.106e-001
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   6.989      Charge balance
-                                       pe  =  11.129      Adjusted to redox equilibrium
-                        Activity of water  =   0.998
-                           Ionic strength  =  7.138e-003
-                       Mass of water (kg)  =  9.971e-001
-                 Total alkalinity (eq/kg)  =  4.902e-003
-                       Total CO2 (mol/kg)  =  5.840e-003
-                      Temperature (deg C)  =  25.00
-                  Electrical balance (eq)  = -7.806e-014
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =   9
-                                  Total H  = 1.110126e+002
-                                  Total O  = 5.540996e+001
-
-----------------------------Distribution of species----------------------------
-
-                                               Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
-
-   H3O+           1.111e-007  1.027e-007    -6.954    -6.989    -0.034     (0)  
-   OH-            1.063e-007  9.713e-008    -6.973    -7.013    -0.039     (0)  
-   H2O            5.556e+001  9.980e-001     1.745    -0.001     0.000     18.07
-C(-4)        0.000e+000
-   CH4            0.000e+000  0.000e+000  -123.540  -123.540     0.001     (0)  
-C(4)         5.840e-003
-   HCO3-          4.703e-003  4.303e-003    -2.328    -2.366    -0.039     (0)  
-   CO2            9.958e-004  9.974e-004    -3.002    -3.001     0.001     (0)  
-   CaHCO3+        9.932e-005  9.111e-005    -4.003    -4.040    -0.037     (0)  
-   HC[18O]O2-     9.384e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-     9.384e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   HCO2[18O]-     9.384e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   CaCO3          5.461e-006  5.470e-006    -5.263    -5.262     0.001     (0)  
-   CO[18O]        4.141e-006  4.148e-006    -5.383    -5.382     0.001     (0)  
-   CO3-2          2.801e-006  1.962e-006    -5.553    -5.707    -0.155     (0)  
-   CaHCO2[18O]+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaCO2[18O]     3.268e-008  3.274e-008    -7.486    -7.485     0.001     (0)  
-   HC[18O]O[18O]-  1.872e-008  1.713e-008    -7.728    -7.766    -0.039     (0)  
-   HCO[18O]2-     1.872e-008  1.713e-008    -7.728    -7.766    -0.039     (0)  
-   HC[18O]2O-     1.872e-008  1.713e-008    -7.728    -7.766    -0.039     (0)  
-   CO2[18O]-2     1.677e-008  1.175e-008    -7.776    -7.930    -0.155     (0)  
-Ca           2.451e-003
-   Ca+2           2.345e-003  1.659e-003    -2.630    -2.780    -0.150     (0)  
-   CaHCO3+        9.932e-005  9.111e-005    -4.003    -4.040    -0.037     (0)  
-   CaCO3          5.461e-006  5.470e-006    -5.263    -5.262     0.001     (0)  
-   CaH[13C]O3+    1.109e-006  1.017e-006    -5.955    -5.993    -0.037     (0)  
-   CaHCO2[18O]+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   Ca[13C]O3      6.088e-008  6.098e-008    -7.216    -7.215     0.001     (0)  
-   CaCO2[18O]     3.268e-008  3.274e-008    -7.486    -7.485     0.001     (0)  
-H(0)         8.273e-040
-   H2             4.136e-040  4.143e-040   -39.383   -39.383     0.001     (0)  
-O(0)         4.849e-014
-   O2             2.415e-014  2.419e-014   -13.617   -13.616     0.001     (0)  
-   O[18O]         9.635e-017  9.651e-017   -16.016   -16.015     0.001     (0)  
-[13C](-4)    0.000e+000
-   [13C]H4        0.000e+000  0.000e+000  -125.496  -125.496     0.001     (0)  
-[13C](4)     6.511e-005
-   H[13C]O3-      5.252e-005  4.805e-005    -4.280    -4.318    -0.039     (0)  
-   [13C]O2        1.102e-005  1.104e-005    -4.958    -4.957     0.001     (0)  
-   CaH[13C]O3+    1.109e-006  1.017e-006    -5.955    -5.993    -0.037     (0)  
-   H[13C][18O]O2-  1.048e-007  9.586e-008    -6.980    -7.018    -0.039     (0)  
-   H[13C]O[18O]O-  1.048e-007  9.586e-008    -6.980    -7.018    -0.039     (0)  
-   H[13C]O2[18O]-  1.048e-007  9.586e-008    -6.980    -7.018    -0.039     (0)  
-   Ca[13C]O3      6.088e-008  6.098e-008    -7.216    -7.215     0.001     (0)  
-   [13C]O[18O]    4.584e-008  4.591e-008    -7.339    -7.338     0.001     (0)  
-   [13C]O3-2      3.123e-008  2.188e-008    -7.505    -7.660    -0.155     (0)  
-   CaH[13C][18O]O2+  2.213e-009  2.030e-009    -8.655    -8.693    -0.037     (0)  
-   CaH[13C]O2[18O]+  2.213e-009  2.030e-009    -8.655    -8.693    -0.037     (0)  
-   CaH[13C]O[18O]O+  2.213e-009  2.030e-009    -8.655    -8.693    -0.037     (0)  
-   Ca[13C]O2[18O]  3.644e-010  3.650e-010    -9.438    -9.438     0.001     (0)  
-   H[13C][18O]O[18O]-  2.091e-010  1.913e-010    -9.680    -9.718    -0.039     (0)  
-   H[13C][18O]2O-  2.091e-010  1.913e-010    -9.680    -9.718    -0.039     (0)  
-   H[13C]O[18O]2-  2.091e-010  1.913e-010    -9.680    -9.718    -0.039     (0)  
-   [13C]O2[18O]-2  1.869e-010  1.310e-010    -9.728    -9.883    -0.155     (0)  
-[14C](-4)    0.000e+000
-   [14C]H4        0.000e+000  0.000e+000  -136.657  -136.656     0.001     (0)  
-[14C](4)     4.532e-016
-   H[14C]O3-      3.661e-016  3.349e-016   -15.436   -15.475    -0.039     (0)  
-   [14C]O2        7.617e-017  7.630e-017   -16.118   -16.117     0.001     (0)  
-   CaH[14C]O3+    7.730e-018  7.091e-018   -17.112   -17.149    -0.037     (0)  
-   H[14C][18O]O2-  7.304e-019  6.682e-019   -18.136   -18.175    -0.039     (0)  
-   H[14C]O[18O]O-  7.304e-019  6.682e-019   -18.136   -18.175    -0.039     (0)  
-   H[14C]O2[18O]-  7.304e-019  6.682e-019   -18.136   -18.175    -0.039     (0)  
-   Ca[14C]O3      4.238e-019  4.245e-019   -18.373   -18.372     0.001     (0)  
-   [14C]O[18O]    3.167e-019  3.173e-019   -18.499   -18.499     0.001     (0)  
-   [14C]O3-2      2.174e-019  1.523e-019   -18.663   -18.817    -0.155     (0)  
-   CaH[14C]O2[18O]+  1.542e-020  1.415e-020   -19.812   -19.849    -0.037     (0)  
-   CaH[14C][18O]O2+  1.542e-020  1.415e-020   -19.812   -19.849    -0.037     (0)  
-   CaH[14C]O[18O]O+  1.542e-020  1.415e-020   -19.812   -19.849    -0.037     (0)  
-   Ca[14C]O2[18O]  2.537e-021  2.541e-021   -20.596   -20.595     0.001     (0)  
-   H[14C]O[18O]2-  1.457e-021  1.333e-021   -20.836   -20.875    -0.039     (0)  
-   H[14C][18O]2O-  1.457e-021  1.333e-021   -20.836   -20.875    -0.039     (0)  
-   H[14C][18O]O[18O]-  1.457e-021  1.333e-021   -20.836   -20.875    -0.039     (0)  
-   [14C]O2[18O]-2  1.301e-021  9.116e-022   -20.886   -21.040    -0.155     (0)  
-[18O](-2)    1.109e-001
-   H2[18O]        1.108e-001  1.991e-003    -0.955    -2.701    -1.746     (0)  
-   HCO2[18O]-     9.384e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   HC[18O]O2-     9.384e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-     9.384e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   CO[18O]        4.141e-006  4.148e-006    -5.383    -5.382     0.001     (0)  
-   CaHCO2[18O]+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-[18O](0)     9.655e-017
-   O[18O]         9.635e-017  9.651e-017   -16.016   -16.015     0.001     (0)  
-   [18O]2         9.612e-020  9.628e-020   -19.017   -19.016     0.001     (0)  
-
-------------------------------Saturation indices-------------------------------
-
-	Phase               SI   log IAP   log K(298 K,   1 atm)
-
-	[13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
-	[13C]H4(g)     -122.64   -125.50   -2.86  [13C]H4
-	[13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
-	[13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
-	[14C][18O]2(g)  -20.01    -21.52   -1.50  [14C][18O]2
-	[14C]H4(g)     -133.80   -136.66   -2.86  [14C]H4
-	[14C]O2(g)      -14.65    -16.12   -1.47  [14C]O2
-	[14C]O[18O](g)  -17.03    -18.82   -1.79  [14C]O[18O]
-	[18O]2(g)       -16.73    -19.02   -2.29  [18O]2
-	C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
-	Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
-	Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
-	Ca[13C]O3(s)     -1.96      6.24    8.20  Ca[13C]O3
-	Ca[13C]O[18O]2(s)  -6.86      0.84    7.69  Ca[13C]O[18O]2
-	Ca[14C][18O]3(s) -21.18    -13.02    8.15  Ca[14C][18O]3
-	Ca[14C]O2[18O](s) -15.33     -7.62    7.70  Ca[14C]O2[18O]
-	Ca[14C]O3(s)    -13.11     -4.92    8.19  Ca[14C]O3
-	Ca[14C]O[18O]2(s) -18.01    -10.32    7.69  Ca[14C]O[18O]2
-	CaC[18O]3(s)     -8.07      0.09    8.16  CaC[18O]3
-	CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
-	CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
-	Calcite          -0.01     -8.49   -8.48  CaCO3
-	CH4(g)         -120.68   -123.54   -2.86  CH4
-	CO2(g)           -1.53     -3.00   -1.47  CO2
-	CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-	H2(g)           -36.23    -39.38   -3.15  H2
-	H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
-	H2O(g)           -1.51     -0.00    1.51  H2O
-	O2(g)           -10.72    -13.62   -2.89  O2
-	O[18O](g)       -13.42    -16.32   -2.89  O[18O]
-
-
-Reaction step 99.
-
-Using solution 1.	
-Using solid solution assemblage 1.	With [14C]
-Using reaction 1.	
-
-Reaction 1.	
-
-	 5.000e-004 moles of the following reaction have been added:
-
-	                 Relative
-	Reactant            moles
-
-	CaCO2[18O](s)        0.00608
-	CaCO[18O]2(s)        0.00001
-	CaC[18O]3(s)         0.00000
-	Ca[13C]O2[18O](s)      0.00007
-	Ca[13C]O3(s)         0.01101
-	Ca[13C]O[18O]2(s)      0.00000
-	Ca[13C][18O]3(s)      0.00000
-	Calcite              0.98283
-
-	                 Relative
-	Element             moles
-	C                    0.98893
-	Ca                   1.00000
-	O                    2.99384
-	[13C]                0.01108
-	[18O]                0.00618
-
-----------------------------------User print-----------------------------------
-
-Calcite added:            99  4.9500e-002  5.0000e-004 
-
---------------------------------Solid solutions--------------------------------
-
-
-Solid solution                Component        Moles  Delta moles   Mole fract
-
-Calcite                                    4.71e-002
-                                Calcite    4.63e-002    4.91e-004    9.83e-001
-                          CaCO2[18O](s)    2.85e-004    3.03e-006    6.05e-003
-                          CaCO[18O]2(s)    5.85e-007    6.21e-009    1.24e-005
-                           CaC[18O]3(s)    4.00e-010    4.25e-012    8.50e-009
-                           Ca[13C]O3(s)    5.17e-004    5.50e-006    1.10e-002
-                      Ca[13C]O2[18O](s)    3.19e-006    3.39e-008    6.77e-005
-                      Ca[13C]O[18O]2(s)    6.54e-009    6.96e-011    1.39e-007
-                       Ca[13C][18O]3(s)    4.48e-012    4.76e-014    9.51e-011
-                           Ca[14C]O3(s)    3.58e-015    4.24e-018    7.61e-014
-                      Ca[14C]O2[18O](s)    2.20e-017    2.61e-020    4.68e-016
-                      Ca[14C]O[18O]2(s)    4.52e-020    5.37e-023    9.62e-019
-                       Ca[14C][18O]3(s)    3.10e-023    3.67e-026    6.58e-022
-
---------------------------------Isotope Ratios---------------------------------
-
-            Isotope Ratio	       Ratio	    Input Units
-
-     R(18O)              	1.99521e-003	        -4.9825  permil    
-     R(13C)              	1.11493e-002	        -2.7603  permil    
-     R(14C)              	7.68669e-014	         6.5369  pmc       
-     R(18O) H2O(l)       	1.99521e-003	         -4.984  permil    
-     R(18O) OH-          	1.92124e-003	        -41.872  permil    
-     R(18O) H3O+         	2.04134e-003	         18.024  permil    
-     R(18O) O2(aq)       	1.99521e-003	         -4.984  permil    
-     R(13C) CO2(aq)      	1.10695e-002	        -9.8971  permil    
-     R(14C) CO2(aq)      	7.57699e-014	         6.4436  pmc       
-     R(18O) CO2(aq)      	2.07917e-003	          36.89  permil    
-     R(18O) HCO3-        	1.99521e-003	         -4.984  permil    
-     R(13C) HCO3-        	1.11659e-002	        -1.2833  permil    
-     R(14C) HCO3-        	7.70940e-014	         6.5562  pmc       
-     R(18O) CO3-2        	1.99521e-003	         -4.984  permil    
-     R(13C) CO3-2        	1.11498e-002	        -2.7166  permil    
-     R(14C) CO3-2        	7.68729e-014	         6.5374  pmc       
-     R(18O) Calcite      	2.05265e-003	         23.663  permil    
-     R(13C) Calcite      	1.11880e-002	        0.69477  permil    
-     R(14C) Calcite      	7.73997e-014	         6.5822  pmc       
-
---------------------------------Isotope Alphas---------------------------------
-
-                                                              1000ln(Alpha)
-                                                         ----------------------
-     Isotope Ratio                   Solution alpha      Solution        25.0 C
-
-Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
-Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
-Alpha 18O O2(aq)/H2O(l)                           1   -2.243e-009             0
-Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1   -4.774e-012             0
-Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
-Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1  -1.6137e-009             0
-Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
-Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
-Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
-Alpha 13C Calcite/CO2(aq)                    1.0107        10.641        10.641
-Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	C                5.840e-003  5.823e-003
-	Ca               2.451e-003  2.444e-003
-	[13C]            6.511e-005  6.492e-005
-	[14C]            4.489e-016  4.476e-016
-	[18O]            1.109e-001  1.106e-001
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   6.989      Charge balance
-                                       pe  =  11.047      Adjusted to redox equilibrium
-                        Activity of water  =   0.998
-                           Ionic strength  =  7.138e-003
-                       Mass of water (kg)  =  9.971e-001
-                 Total alkalinity (eq/kg)  =  4.902e-003
-                       Total CO2 (mol/kg)  =  5.840e-003
-                      Temperature (deg C)  =  25.00
-                  Electrical balance (eq)  = -7.807e-014
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =   9
-                                  Total H  = 1.110126e+002
-                                  Total O  = 5.540996e+001
-
-----------------------------Distribution of species----------------------------
-
-                                               Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
-
-   H3O+           1.111e-007  1.027e-007    -6.954    -6.989    -0.034     (0)  
-   OH-            1.063e-007  9.713e-008    -6.973    -7.013    -0.039     (0)  
-   H2O            5.556e+001  9.980e-001     1.745    -0.001     0.000     18.07
-C(-4)        0.000e+000
-   CH4            0.000e+000  0.000e+000  -122.885  -122.885     0.001     (0)  
-C(4)         5.840e-003
-   HCO3-          4.703e-003  4.303e-003    -2.328    -2.366    -0.039     (0)  
-   CO2            9.958e-004  9.974e-004    -3.002    -3.001     0.001     (0)  
-   CaHCO3+        9.932e-005  9.111e-005    -4.003    -4.040    -0.037     (0)  
-   HCO[18O]O-     9.384e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   HCO2[18O]-     9.384e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   HC[18O]O2-     9.384e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   CaCO3          5.461e-006  5.470e-006    -5.263    -5.262     0.001     (0)  
-   CO[18O]        4.141e-006  4.148e-006    -5.383    -5.382     0.001     (0)  
-   CO3-2          2.801e-006  1.962e-006    -5.553    -5.707    -0.155     (0)  
-   CaHCO2[18O]+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaCO2[18O]     3.268e-008  3.274e-008    -7.486    -7.485     0.001     (0)  
-   HC[18O]O[18O]-  1.872e-008  1.713e-008    -7.728    -7.766    -0.039     (0)  
-   HCO[18O]2-     1.872e-008  1.713e-008    -7.728    -7.766    -0.039     (0)  
-   HC[18O]2O-     1.872e-008  1.713e-008    -7.728    -7.766    -0.039     (0)  
-   CO2[18O]-2     1.677e-008  1.175e-008    -7.776    -7.930    -0.155     (0)  
-Ca           2.451e-003
-   Ca+2           2.345e-003  1.659e-003    -2.630    -2.780    -0.150     (0)  
-   CaHCO3+        9.932e-005  9.111e-005    -4.003    -4.040    -0.037     (0)  
-   CaCO3          5.461e-006  5.470e-006    -5.263    -5.262     0.001     (0)  
-   CaH[13C]O3+    1.109e-006  1.017e-006    -5.955    -5.993    -0.037     (0)  
-   CaHCO2[18O]+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   Ca[13C]O3      6.088e-008  6.098e-008    -7.215    -7.215     0.001     (0)  
-   CaCO2[18O]     3.268e-008  3.274e-008    -7.486    -7.485     0.001     (0)  
-H(0)         1.206e-039
-   H2             6.031e-040  6.041e-040   -39.220   -39.219     0.001     (0)  
-O(0)         2.280e-014
-   O2             1.136e-014  1.138e-014   -13.945   -13.944     0.001     (0)  
-   O[18O]         4.532e-017  4.539e-017   -16.344   -16.343     0.001     (0)  
-[13C](-4)    0.000e+000
-   [13C]H4        0.000e+000  0.000e+000  -124.841  -124.840     0.001     (0)  
-[13C](4)     6.511e-005
-   H[13C]O3-      5.252e-005  4.805e-005    -4.280    -4.318    -0.039     (0)  
-   [13C]O2        1.102e-005  1.104e-005    -4.958    -4.957     0.001     (0)  
-   CaH[13C]O3+    1.109e-006  1.017e-006    -5.955    -5.993    -0.037     (0)  
-   H[13C]O[18O]O-  1.048e-007  9.586e-008    -6.980    -7.018    -0.039     (0)  
-   H[13C]O2[18O]-  1.048e-007  9.586e-008    -6.980    -7.018    -0.039     (0)  
-   H[13C][18O]O2-  1.048e-007  9.586e-008    -6.980    -7.018    -0.039     (0)  
-   Ca[13C]O3      6.088e-008  6.098e-008    -7.215    -7.215     0.001     (0)  
-   [13C]O[18O]    4.584e-008  4.591e-008    -7.339    -7.338     0.001     (0)  
-   [13C]O3-2      3.123e-008  2.188e-008    -7.505    -7.660    -0.155     (0)  
-   CaH[13C]O2[18O]+  2.213e-009  2.030e-009    -8.655    -8.693    -0.037     (0)  
-   CaH[13C]O[18O]O+  2.213e-009  2.030e-009    -8.655    -8.693    -0.037     (0)  
-   CaH[13C][18O]O2+  2.213e-009  2.030e-009    -8.655    -8.693    -0.037     (0)  
-   Ca[13C]O2[18O]  3.644e-010  3.650e-010    -9.438    -9.438     0.001     (0)  
-   H[13C][18O]O[18O]-  2.091e-010  1.913e-010    -9.680    -9.718    -0.039     (0)  
-   H[13C][18O]2O-  2.091e-010  1.913e-010    -9.680    -9.718    -0.039     (0)  
-   H[13C]O[18O]2-  2.091e-010  1.913e-010    -9.680    -9.718    -0.039     (0)  
-   [13C]O2[18O]-2  1.869e-010  1.310e-010    -9.728    -9.883    -0.155     (0)  
-[14C](-4)    0.000e+000
-   [14C]H4        0.000e+000  0.000e+000  -136.006  -136.005     0.001     (0)  
-[14C](4)     4.489e-016
-   H[14C]O3-      3.626e-016  3.317e-016   -15.441   -15.479    -0.039     (0)  
-   [14C]O2        7.545e-017  7.558e-017   -16.122   -16.122     0.001     (0)  
-   CaH[14C]O3+    7.657e-018  7.024e-018   -17.116   -17.153    -0.037     (0)  
-   H[14C][18O]O2-  7.235e-019  6.619e-019   -18.141   -18.179    -0.039     (0)  
-   H[14C]O[18O]O-  7.235e-019  6.619e-019   -18.141   -18.179    -0.039     (0)  
-   H[14C]O2[18O]-  7.235e-019  6.619e-019   -18.141   -18.179    -0.039     (0)  
-   Ca[14C]O3      4.198e-019  4.205e-019   -18.377   -18.376     0.001     (0)  
-   [14C]O[18O]    3.138e-019  3.143e-019   -18.503   -18.503     0.001     (0)  
-   [14C]O3-2      2.153e-019  1.509e-019   -18.667   -18.821    -0.155     (0)  
-   CaH[14C]O2[18O]+  1.528e-020  1.401e-020   -19.816   -19.853    -0.037     (0)  
-   CaH[14C][18O]O2+  1.528e-020  1.401e-020   -19.816   -19.853    -0.037     (0)  
-   CaH[14C]O[18O]O+  1.528e-020  1.401e-020   -19.816   -19.853    -0.037     (0)  
-   Ca[14C]O2[18O]  2.513e-021  2.517e-021   -20.600   -20.599     0.001     (0)  
-   H[14C][18O]2O-  1.443e-021  1.321e-021   -20.841   -20.879    -0.039     (0)  
-   H[14C][18O]O[18O]-  1.443e-021  1.321e-021   -20.841   -20.879    -0.039     (0)  
-   H[14C]O[18O]2-  1.443e-021  1.321e-021   -20.841   -20.879    -0.039     (0)  
-   [14C]O2[18O]-2  1.289e-021  9.029e-022   -20.890   -21.044    -0.155     (0)  
-[18O](-2)    1.109e-001
-   H2[18O]        1.108e-001  1.991e-003    -0.955    -2.701    -1.746     (0)  
-   HCO2[18O]-     9.384e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   HC[18O]O2-     9.384e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-     9.384e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   CO[18O]        4.141e-006  4.148e-006    -5.383    -5.382     0.001     (0)  
-   CaHCO2[18O]+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-[18O](0)     4.541e-017
-   O[18O]         4.532e-017  4.539e-017   -16.344   -16.343     0.001     (0)  
-   [18O]2         4.521e-020  4.528e-020   -19.345   -19.344     0.001     (0)  
-
-------------------------------Saturation indices-------------------------------
-
-	Phase               SI   log IAP   log K(298 K,   1 atm)
-
-	[13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
-	[13C]H4(g)     -121.98   -124.84   -2.86  [13C]H4
-	[13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
-	[13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
-	[14C][18O]2(g)  -20.02    -21.52   -1.50  [14C][18O]2
-	[14C]H4(g)     -133.15   -136.01   -2.86  [14C]H4
-	[14C]O2(g)      -14.65    -16.12   -1.47  [14C]O2
-	[14C]O[18O](g)  -17.03    -18.82   -1.79  [14C]O[18O]
-	[18O]2(g)       -17.05    -19.34   -2.29  [18O]2
-	C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
-	Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
-	Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
-	Ca[13C]O3(s)     -1.96      6.24    8.20  Ca[13C]O3
-	Ca[13C]O[18O]2(s)  -6.86      0.84    7.69  Ca[13C]O[18O]2
-	Ca[14C][18O]3(s) -21.18    -13.03    8.15  Ca[14C][18O]3
-	Ca[14C]O2[18O](s) -15.33     -7.63    7.70  Ca[14C]O2[18O]
-	Ca[14C]O3(s)    -13.12     -4.93    8.19  Ca[14C]O3
-	Ca[14C]O[18O]2(s) -18.02    -10.33    7.69  Ca[14C]O[18O]2
-	CaC[18O]3(s)     -8.07      0.09    8.16  CaC[18O]3
-	CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
-	CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
-	Calcite          -0.01     -8.49   -8.48  CaCO3
-	CH4(g)         -120.02   -122.88   -2.86  CH4
-	CO2(g)           -1.53     -3.00   -1.47  CO2
-	CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-	H2(g)           -36.07    -39.22   -3.15  H2
-	H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
-	H2O(g)           -1.51     -0.00    1.51  H2O
-	O2(g)           -11.05    -13.94   -2.89  O2
-	O[18O](g)       -13.75    -16.64   -2.89  O[18O]
-
-
-Reaction step 100.
-
-Using solution 1.	
-Using solid solution assemblage 1.	With [14C]
-Using reaction 1.	
-
-Reaction 1.	
-
-	 5.000e-004 moles of the following reaction have been added:
-
-	                 Relative
-	Reactant            moles
-
-	CaCO2[18O](s)        0.00608
-	CaCO[18O]2(s)        0.00001
-	CaC[18O]3(s)         0.00000
-	Ca[13C]O2[18O](s)      0.00007
-	Ca[13C]O3(s)         0.01101
-	Ca[13C]O[18O]2(s)      0.00000
-	Ca[13C][18O]3(s)      0.00000
-	Calcite              0.98283
-
-	                 Relative
-	Element             moles
-	C                    0.98893
-	Ca                   1.00000
-	O                    2.99384
-	[13C]                0.01108
-	[18O]                0.00618
-
-----------------------------------User print-----------------------------------
-
-Calcite added:           100  5.0000e-002  5.0000e-004 
-
---------------------------------Solid solutions--------------------------------
-
-
-Solid solution                Component        Moles  Delta moles   Mole fract
-
-Calcite                                    4.76e-002
-                                Calcite    4.67e-002    4.91e-004    9.83e-001
-                          CaCO2[18O](s)    2.88e-004    3.03e-006    6.05e-003
-                          CaCO[18O]2(s)    5.91e-007    6.21e-009    1.24e-005
-                           CaC[18O]3(s)    4.04e-010    4.25e-012    8.50e-009
-                           Ca[13C]O3(s)    5.23e-004    5.50e-006    1.10e-002
-                      Ca[13C]O2[18O](s)    3.22e-006    3.39e-008    6.77e-005
-                      Ca[13C]O[18O]2(s)    6.61e-009    6.96e-011    1.39e-007
-                       Ca[13C][18O]3(s)    4.52e-012    4.76e-014    9.51e-011
-                           Ca[14C]O3(s)    3.58e-015    4.16e-018    7.54e-014
-                      Ca[14C]O2[18O](s)    2.21e-017    2.57e-020    4.64e-016
-                      Ca[14C]O[18O]2(s)    4.53e-020    5.27e-023    9.53e-019
-                       Ca[14C][18O]3(s)    3.10e-023    3.60e-026    6.52e-022
-
---------------------------------Isotope Ratios---------------------------------
-
-            Isotope Ratio	       Ratio	    Input Units
-
-     R(18O)              	1.99521e-003	        -4.9824  permil    
-     R(13C)              	1.11495e-002	        -2.7474  permil    
-     R(14C)              	7.61473e-014	         6.4757  pmc       
-     R(18O) H2O(l)       	1.99521e-003	        -4.9839  permil    
-     R(18O) OH-          	1.92124e-003	        -41.871  permil    
-     R(18O) H3O+         	2.04134e-003	         18.024  permil    
-     R(18O) O2(aq)       	1.99521e-003	        -4.9839  permil    
-     R(13C) CO2(aq)      	1.10697e-002	        -9.8844  permil    
-     R(14C) CO2(aq)      	7.50605e-014	         6.3833  pmc       
-     R(18O) CO2(aq)      	2.07917e-003	          36.89  permil    
-     R(18O) HCO3-        	1.99521e-003	        -4.9839  permil    
-     R(13C) HCO3-        	1.11660e-002	        -1.2705  permil    
-     R(14C) HCO3-        	7.63722e-014	         6.4949  pmc       
-     R(18O) CO3-2        	1.99521e-003	        -4.9839  permil    
-     R(13C) CO3-2        	1.11500e-002	        -2.7037  permil    
-     R(14C) CO3-2        	7.61531e-014	         6.4762  pmc       
-     R(18O) Calcite      	2.05265e-003	         23.663  permil    
-     R(13C) Calcite      	1.11881e-002	        0.70766  permil    
-     R(14C) Calcite      	7.66750e-014	         6.5206  pmc       
-
---------------------------------Isotope Alphas---------------------------------
-
-                                                              1000ln(Alpha)
-                                                         ----------------------
-     Isotope Ratio                   Solution alpha      Solution        25.0 C
-
-Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
-Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
-Alpha 18O O2(aq)/H2O(l)                           1  -2.2451e-009             0
-Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1  -6.7724e-012             0
-Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
-Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1  -1.8048e-009             0
-Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
-Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
-Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
-Alpha 13C Calcite/CO2(aq)                    1.0107        10.641        10.641
-Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	C                5.840e-003  5.823e-003
-	Ca               2.451e-003  2.444e-003
-	[13C]            6.511e-005  6.492e-005
-	[14C]            4.447e-016  4.434e-016
-	[18O]            1.109e-001  1.106e-001
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   6.989      Charge balance
-                                       pe  =  11.128      Adjusted to redox equilibrium
-                        Activity of water  =   0.998
-                           Ionic strength  =  7.138e-003
-                       Mass of water (kg)  =  9.971e-001
-                 Total alkalinity (eq/kg)  =  4.902e-003
-                       Total CO2 (mol/kg)  =  5.840e-003
-                      Temperature (deg C)  =  25.00
-                  Electrical balance (eq)  = -7.809e-014
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =   9
-                                  Total H  = 1.110126e+002
-                                  Total O  = 5.540996e+001
-
-----------------------------Distribution of species----------------------------
-
-                                               Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
-
-   H3O+           1.111e-007  1.027e-007    -6.954    -6.989    -0.034     (0)  
-   OH-            1.063e-007  9.713e-008    -6.973    -7.013    -0.039     (0)  
-   H2O            5.556e+001  9.980e-001     1.745    -0.001     0.000     18.07
-C(-4)        0.000e+000
-   CH4            0.000e+000  0.000e+000  -123.534  -123.533     0.001     (0)  
-C(4)         5.840e-003
-   HCO3-          4.703e-003  4.303e-003    -2.328    -2.366    -0.039     (0)  
-   CO2            9.958e-004  9.974e-004    -3.002    -3.001     0.001     (0)  
-   CaHCO3+        9.932e-005  9.111e-005    -4.003    -4.040    -0.037     (0)  
-   HCO2[18O]-     9.384e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   HC[18O]O2-     9.384e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-     9.384e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   CaCO3          5.461e-006  5.470e-006    -5.263    -5.262     0.001     (0)  
-   CO[18O]        4.141e-006  4.148e-006    -5.383    -5.382     0.001     (0)  
-   CO3-2          2.801e-006  1.962e-006    -5.553    -5.707    -0.155     (0)  
-   CaHCO2[18O]+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaCO2[18O]     3.268e-008  3.274e-008    -7.486    -7.485     0.001     (0)  
-   HC[18O]O[18O]-  1.872e-008  1.713e-008    -7.728    -7.766    -0.039     (0)  
-   HCO[18O]2-     1.872e-008  1.713e-008    -7.728    -7.766    -0.039     (0)  
-   HC[18O]2O-     1.872e-008  1.713e-008    -7.728    -7.766    -0.039     (0)  
-   CO2[18O]-2     1.677e-008  1.175e-008    -7.776    -7.930    -0.155     (0)  
-Ca           2.451e-003
-   Ca+2           2.345e-003  1.659e-003    -2.630    -2.780    -0.150     (0)  
-   CaHCO3+        9.932e-005  9.111e-005    -4.003    -4.040    -0.037     (0)  
-   CaCO3          5.461e-006  5.470e-006    -5.263    -5.262     0.001     (0)  
-   CaH[13C]O3+    1.109e-006  1.017e-006    -5.955    -5.993    -0.037     (0)  
-   CaHCO2[18O]+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   Ca[13C]O3      6.088e-008  6.099e-008    -7.215    -7.215     0.001     (0)  
-   CaCO2[18O]     3.268e-008  3.274e-008    -7.486    -7.485     0.001     (0)  
-H(0)         8.306e-040
-   H2             4.153e-040  4.160e-040   -39.382   -39.381     0.001     (0)  
-O(0)         4.810e-014
-   O2             2.396e-014  2.400e-014   -13.621   -13.620     0.001     (0)  
-   O[18O]         9.559e-017  9.575e-017   -16.020   -16.019     0.001     (0)  
-[13C](-4)    0.000e+000
-   [13C]H4        0.000e+000  0.000e+000  -125.489  -125.489     0.001     (0)  
-[13C](4)     6.511e-005
-   H[13C]O3-      5.252e-005  4.805e-005    -4.280    -4.318    -0.039     (0)  
-   [13C]O2        1.102e-005  1.104e-005    -4.958    -4.957     0.001     (0)  
-   CaH[13C]O3+    1.109e-006  1.017e-006    -5.955    -5.993    -0.037     (0)  
-   H[13C]O2[18O]-  1.048e-007  9.587e-008    -6.980    -7.018    -0.039     (0)  
-   H[13C][18O]O2-  1.048e-007  9.587e-008    -6.980    -7.018    -0.039     (0)  
-   H[13C]O[18O]O-  1.048e-007  9.587e-008    -6.980    -7.018    -0.039     (0)  
-   Ca[13C]O3      6.088e-008  6.099e-008    -7.215    -7.215     0.001     (0)  
-   [13C]O[18O]    4.584e-008  4.591e-008    -7.339    -7.338     0.001     (0)  
-   [13C]O3-2      3.123e-008  2.188e-008    -7.505    -7.660    -0.155     (0)  
-   CaH[13C]O[18O]O+  2.213e-009  2.030e-009    -8.655    -8.693    -0.037     (0)  
-   CaH[13C][18O]O2+  2.213e-009  2.030e-009    -8.655    -8.693    -0.037     (0)  
-   CaH[13C]O2[18O]+  2.213e-009  2.030e-009    -8.655    -8.693    -0.037     (0)  
-   Ca[13C]O2[18O]  3.644e-010  3.650e-010    -9.438    -9.438     0.001     (0)  
-   H[13C][18O]O[18O]-  2.091e-010  1.913e-010    -9.680    -9.718    -0.039     (0)  
-   H[13C][18O]2O-  2.091e-010  1.913e-010    -9.680    -9.718    -0.039     (0)  
-   H[13C]O[18O]2-  2.091e-010  1.913e-010    -9.680    -9.718    -0.039     (0)  
-   [13C]O2[18O]-2  1.869e-010  1.310e-010    -9.728    -9.883    -0.155     (0)  
-[14C](-4)    0.000e+000
-   [14C]H4        0.000e+000  0.000e+000  -136.658  -136.657     0.001     (0)  
-[14C](4)     4.447e-016
-   H[14C]O3-      3.592e-016  3.286e-016   -15.445   -15.483    -0.039     (0)  
-   [14C]O2        7.475e-017  7.487e-017   -16.126   -16.126     0.001     (0)  
-   CaH[14C]O3+    7.585e-018  6.958e-018   -17.120   -17.157    -0.037     (0)  
-   H[14C][18O]O2-  7.167e-019  6.557e-019   -18.145   -18.183    -0.039     (0)  
-   H[14C]O[18O]O-  7.167e-019  6.557e-019   -18.145   -18.183    -0.039     (0)  
-   H[14C]O2[18O]-  7.167e-019  6.557e-019   -18.145   -18.183    -0.039     (0)  
-   Ca[14C]O3      4.158e-019  4.165e-019   -18.381   -18.380     0.001     (0)  
-   [14C]O[18O]    3.108e-019  3.113e-019   -18.507   -18.507     0.001     (0)  
-   [14C]O3-2      2.133e-019  1.494e-019   -18.671   -18.826    -0.155     (0)  
-   CaH[14C]O2[18O]+  1.513e-020  1.388e-020   -19.820   -19.858    -0.037     (0)  
-   CaH[14C][18O]O2+  1.513e-020  1.388e-020   -19.820   -19.858    -0.037     (0)  
-   CaH[14C]O[18O]O+  1.513e-020  1.388e-020   -19.820   -19.858    -0.037     (0)  
-   Ca[14C]O2[18O]  2.489e-021  2.493e-021   -20.604   -20.603     0.001     (0)  
-   H[14C][18O]O[18O]-  1.430e-021  1.308e-021   -20.845   -20.883    -0.039     (0)  
-   H[14C]O[18O]2-  1.430e-021  1.308e-021   -20.845   -20.883    -0.039     (0)  
-   H[14C][18O]2O-  1.430e-021  1.308e-021   -20.845   -20.883    -0.039     (0)  
-   [14C]O2[18O]-2  1.277e-021  8.945e-022   -20.894   -21.048    -0.155     (0)  
-[18O](-2)    1.109e-001
-   H2[18O]        1.108e-001  1.991e-003    -0.955    -2.701    -1.746     (0)  
-   HCO2[18O]-     9.384e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   HC[18O]O2-     9.384e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   HCO[18O]O-     9.384e-006  8.586e-006    -5.028    -5.066    -0.039     (0)  
-   CO[18O]        4.141e-006  4.148e-006    -5.383    -5.382     0.001     (0)  
-   CaHCO2[18O]+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHCO[18O]O+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-   CaHC[18O]O2+   1.982e-007  1.818e-007    -6.703    -6.740    -0.037     (0)  
-[18O](0)     9.578e-017
-   O[18O]         9.559e-017  9.575e-017   -16.020   -16.019     0.001     (0)  
-   [18O]2         9.536e-020  9.552e-020   -19.021   -19.020     0.001     (0)  
-
-------------------------------Saturation indices-------------------------------
-
-	Phase               SI   log IAP   log K(298 K,   1 atm)
-
-	[13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
-	[13C]H4(g)     -122.63   -125.49   -2.86  [13C]H4
-	[13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
-	[13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
-	[14C][18O]2(g)  -20.02    -21.53   -1.50  [14C][18O]2
-	[14C]H4(g)     -133.80   -136.66   -2.86  [14C]H4
-	[14C]O2(g)      -14.66    -16.13   -1.47  [14C]O2
-	[14C]O[18O](g)  -17.04    -18.83   -1.79  [14C]O[18O]
-	[18O]2(g)       -16.73    -19.02   -2.29  [18O]2
-	C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
-	Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
-	Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
-	Ca[13C]O3(s)     -1.96      6.24    8.20  Ca[13C]O3
-	Ca[13C]O[18O]2(s)  -6.86      0.84    7.69  Ca[13C]O[18O]2
-	Ca[14C][18O]3(s) -21.19    -13.03    8.15  Ca[14C][18O]3
-	Ca[14C]O2[18O](s) -15.33     -7.63    7.70  Ca[14C]O2[18O]
-	Ca[14C]O3(s)    -13.12     -4.93    8.19  Ca[14C]O3
-	Ca[14C]O[18O]2(s) -18.02    -10.33    7.69  Ca[14C]O[18O]2
-	CaC[18O]3(s)     -8.07      0.09    8.16  CaC[18O]3
-	CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
-	CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
-	Calcite          -0.01     -8.49   -8.48  CaCO3
-	CH4(g)         -120.67   -123.53   -2.86  CH4
-	CO2(g)           -1.53     -3.00   -1.47  CO2
-	CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-	H2(g)           -36.23    -39.38   -3.15  H2
-	H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
-	H2O(g)           -1.51     -0.00    1.51  H2O
-	O2(g)           -10.73    -13.62   -2.89  O2
-	O[18O](g)       -13.43    -16.32   -2.89  O[18O]
-
-
-------------------
-End of simulation.
-------------------
-
---------------------------------------
-Reading input data for simulation 114.
---------------------------------------
-
---------------------------------
-End of Run after 23.307 Seconds.
---------------------------------
-
diff --git a/examples_pc/ex21.out b/examples_pc/ex21.out
deleted file mode 100644
index 0ae2809f..00000000
--- a/examples_pc/ex21.out
+++ /dev/null
@@ -1,974 +0,0 @@
-   Input file: ..\examples\ex21
-  Output file: ex21.out
-Database file: ..\database\phreeqc.dat
-
-------------------
-Reading data base.
-------------------
-
-	SOLUTION_MASTER_SPECIES
-	SOLUTION_SPECIES
-	PHASES
-	EXCHANGE_MASTER_SPECIES
-	EXCHANGE_SPECIES
-	SURFACE_MASTER_SPECIES
-	SURFACE_SPECIES
-	RATES
-	END
-------------------------------------
-Reading input data for simulation 1.
-------------------------------------
-
-	TITLE Diffusion through Opalinus Clay in a radial diffusion cell, 
-	      Appelo and others, 2010, GCA, v. 74, p. 1201-1219.
-	SOLUTION_MASTER_SPECIES
-	  Hto       Hto       0.0   20        20
-	  Na_tr     Na_tr+    0.0   22        22
-	  Cl_tr     Cl_tr-    0.0   36        36
-	  Cs        Cs+       0.0  132.905   132.905
-	SOLUTION_SPECIES
-	  Hto = Hto
-	        log_k 0
-	 gamma 1e6 0
-	     dw 2.236e-9
-	  Na_tr+ = Na_tr+
-	  log_k 0
-	 gamma 4.0 0.075
-	 dw 1.33e-9
-	 erm_ddl 1.23
-	  Cl_tr- = Cl_tr-
-	  log_k 0
-	 gamma 3.5 0.015
-	 dw 1.31e-9 # dw = dw(water) / 1.55 = 2.03e-9 / 1.55
-	  Cs+ = Cs+
-	        log_k 0
-	 gamma 3.5 0.015
-	 dw 2.07e-9
-	 erm_ddl 1.23
-	SURFACE_MASTER_SPECIES
-	  Su_fes Su_fes-   # Frayed Edge Sites
-	  Su_ii Su_ii-     # Type II sites of intermediate strength
-	  Su_ Su_-         # Double layer, planar sites are modeled with EXCHANGE
-	SURFACE_SPECIES
-	  Su_fes- = Su_fes-
-	 log_k 0
-	  Na+ + Su_fes- = NaSu_fes
-	 log_k 10
-	  Na_tr+ + Su_fes- = Na_trSu_fes
-	 log_k 10
-	  K+ + Su_fes- = KSu_fes
-	 log_k 12.4
-	  Cs+ + Su_fes- = CsSu_fes
-	 log_k 17.14
-	  Su_ii- = Su_ii-
-	 log_k 0
-	  Na+ + Su_ii- = NaSu_ii
-	 log_k 10
-	  Na_tr+ + Su_ii- = Na_trSu_ii
-	 log_k 10
-	  K+ + Su_ii- = KSu_ii
-	 log_k 12.1
-	  Cs+ + Su_ii- = CsSu_ii
-	 log_k 14.6
-	  Su_- = Su_-
-	 log_k 0
-	EXCHANGE_SPECIES
-	  Na_tr+ + X- = Na_trX
-	 log_k 0.0
-	  gamma 4.0 0.075
-	  Cs+ + X- = CsX
-	       log_k 2.04
-	 gamma 3.5 0.015
-	SOLUTION 0-2 column with only cell 1, two boundary solutions 0 and 2.
-	  Na 1
-	 Cl 1
-	END
------
-TITLE
------
-
- Diffusion through Opalinus Clay in a radial diffusion cell, 
-      Appelo and others, 2010, GCA, v. 74, p. 1201-1219.
-
--------------------------------------------
-Beginning of initial solution calculations.
--------------------------------------------
-
-Initial solution 0.	column with only cell 1, two boundary solutions 0 and 2.
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	Cl               1.000e-003  1.000e-003
-	Na               1.000e-003  1.000e-003
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   7.000    
-                                       pe  =   4.000    
-       Specific Conductance (uS/cm, 25 oC) = 123
-                          Density (g/cm3)  =   0.99708
-                               Volume (L)  =   1.00298
-                        Activity of water  =   1.000
-                           Ionic strength  =  1.000e-003
-                       Mass of water (kg)  =  1.000e+000
-                 Total alkalinity (eq/kg)  =  1.451e-009
-                    Total carbon (mol/kg)  =  0.000e+000
-                       Total CO2 (mol/kg)  =  0.000e+000
-                      Temperature (deg C)  =  25.00
-                  Electrical balance (eq)  = -1.451e-009
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =   3
-                                  Total H  = 1.110124e+002
-                                  Total O  = 5.550622e+001
-
-----------------------------Distribution of species----------------------------
-
-                                               Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
-
-   OH-            1.049e-007  1.012e-007    -6.979    -6.995    -0.016     -4.11
-   H+             1.035e-007  1.000e-007    -6.985    -7.000    -0.015      0.00
-   H2O            5.551e+001  1.000e+000     1.744    -0.000     0.000     18.07
-Cl           1.000e-003
-   Cl-            1.000e-003  9.649e-004    -3.000    -3.016    -0.016     18.07
-H(0)         1.416e-025
-   H2             7.078e-026  7.079e-026   -25.150   -25.150     0.000     28.61
-Na           1.000e-003
-   Na+            1.000e-003  9.652e-004    -3.000    -3.015    -0.015     -1.39
-   NaOH           9.767e-021  9.769e-021   -20.010   -20.010     0.000     (0)  
-O(0)         0.000e+000
-   O2             0.000e+000  0.000e+000   -42.080   -42.080     0.000     30.40
-
-------------------------------Saturation indices-------------------------------
-
-	Phase               SI   log IAP   log K(298 K,   1 atm)
-
-	H2(g)           -22.05    -25.15   -3.10  H2
-	H2O(g)           -1.50     -0.00    1.50  H2O
-	Halite           -7.60     -6.03    1.57  NaCl
-	O2(g)           -39.19    -42.08   -2.89  O2
-
-
-------------------
-End of simulation.
-------------------
-
-------------------------------------
-Reading input data for simulation 2.
-------------------------------------
-
-	KNOBS
-	 diagonal_scale true # -tolerance 1e-20 # because of low concentrations
-	SOLUTION 3 tracer solution
-	  pH 7.6
-	 pe 14 O2(g) -1.0
-	 temp 23
-	  Na 240
-	 K 1.61
-	 Mg 16.9
-	 Ca 25.8
-	 Sr 0.505
-	  Cl 300
-	 S(6) 14.1
-	 Fe(2) 0.0
-	 Alkalinity 0.476
-	  Hto 1.14e-6
-	   water 0.2
-	SELECTED_OUTPUT
-	  file radial
-	 reset false
-	USER_PUNCH
-	1    nl$ = EOL$                # newline
-	2    x$  = CHR$(35)            # cross '#'
-	3    sc$ = CHR$(59)            # semicolon ';'
-	4    pi  = 2 * ARCTAN(1e10)    # 3.14159...
-	10   height = 0.052           # length of the clay cylinder / m
-	20   r_int = 6.58e-3          # inner radius of clay cylinder / m
-	30   r_ext = 25.4e-3          # outer radius
-	40   thickn_filter1 = 1.8e-3  # tracer-in filter thickness / m
-	50   thickn_filter2 = 1.6e-3  # tracer-out filter thickness / m
-	60   por_filter1 = 0.418      # porosity
-	70   por_filter2 = 0.367
-	80   G_filter1 = 4.18         # geometrical factor. (for filters, G = por / 10)
-	90   G_filter2 = 3.67
-	100  V_end = 0.2              # volume of the tracer-out solution / L
-	110  thickn_clay = r_ext - r_int # clay thickness / m
-	120  por_clay = 0.159
-	130  rho_b_eps = 2.7 * (1 - por_clay) / por_clay  # clay bulk density / porosity / (kg/L)
-	140  CEC = 0.12 * rho_b_eps   # CEC / (eq/L porewater)
-	150  A_por = 37e3 * rho_b_eps # pore surface area / (m2/L porewater)
-	160  DIM tracer$(4), exp_time(4), scale_y1$(4), scale_y2$(4), profile_y1$(4), profile_y2$(4)
-	170  DATA 'Hto', 'Cl_tr', 'Na_tr', 'Cs'
-	180  READ tracer$(1), tracer$(2), tracer$(3), tracer$(4)
-	200  DATA 86400 * 20, 86400 * 40, 86400 * 45, 86400 * 1000
-	210  READ exp_time(1), exp_time(2), exp_time(3), exp_time(4)
-	230  DATA '1', '1', '1', '1'
-	240  READ scale_y1$(1), scale_y1$(2), scale_y1$(3), scale_y1$(4)
-	260  DATA '1', '1', '1', '1'
-	270  READ scale_y2$(1), scale_y2$(2), scale_y2$(3), scale_y2$(4)
-	280  DATA '0 1.2e-9', '0 2.5e-5', '0 2e-10', '0 auto'
-	290  READ profile_y1$(1), profile_y1$(2), profile_y1$(3), profile_y1$(4)
-	300  DATA '0 1.2e-9', '0 2.5e-5', '0 6e-10', '0 auto'
-	310  READ profile_y2$(1), profile_y2$(2), profile_y2$(3), profile_y2$(4)
-	350  Dw = 2.5e-9              # default tracer diffusion coefficient / (m2/s)
-	360  nfilt1 = 1               # number of cells in filter 1
-	370  nfilt2 = 1               # number of cells in filter 2
-	380  nclay = 11               # number of clay cells
-	390  f_free = 0.117           # fraction of free pore water (0.01 - 1)
-	400  f_DL_charge = 0.45       # fraction of CEC charge in electrical double layer
-	410  tort_n = -0.99           # exponent in Archie's law, -1.045 without filters
-	420  G_clay = por_clay^tort_n # geometrical factor
-	430  interlayer_D$ = 'false'  # 'true' or 'false' for interlayer diffusion
-	440  G_IL = 700               # geometrical factor for clay interlayers
-	450  punch_time = 60 * 60 * 6 # punch time / seconds
-	460  profile$ = 'true'        # 'true' or 'false' for c/x profile visualization
-	470  IF nfilt1 = 0 THEN thickn_filter1 = 0
-	480  IF nfilt2 = 0 THEN thickn_filter2 = 0
-	490  IF tot("Hto") > 1e-10 THEN tracer = 1 ELSE      IF tot("Cl_tr") > 1e-10 THEN tracer = 2 ELSE tracer = 3
-	520  sol$ = nl$ + ' pH 7.6' + sc$ +' pe 14 O2(g) -1.0' + sc$ +' temp 23'
-	530  sol$ = sol$ + nl$ + ' Na 240' + sc$ +' K 1.61' + sc$ +' Mg 16.9' + sc$ +' Ca 25.8' + sc$ +' Sr 0.505'
-	540  sol$ = sol$ + nl$ + ' Cl 300' + sc$ +' S(6) 14.1' + sc$ +' Fe(2) 0.0' + sc$ +' Alkalinity 0.476'
-	550  tracer_phases$ = nl$ + 'PHASES '
-	560  tracer_phases$ = tracer_phases$ + nl$ + ' A_Hto' + nl$ + ' Hto = Hto' + sc$ +' log_k -15'
-	570  tracer_phases$ = tracer_phases$ + nl$ + ' A_Na_tr' + nl$ + ' Na_trCl = Na_tr+ + Cl-' + sc$ + ' log_k -14'
-	580  tracer_phases$ = tracer_phases$ + nl$ + ' A_Cl_tr' + nl$ + ' NaCl_tr = Na+ + Cl_tr-' + sc$ +' log_k -14'
-	590  tracer_phases$ = tracer_phases$ + nl$ + ' A_Cs' + nl$ + ' CsCl = Cs+ + Cl-' + sc$ + ' log_k -13'
-	600  DIM tracer_equi$(4)
-	610  FOR i = 1 TO 4
-	620    tracer_equi$(i) = nl$ + 'A_' + tracer$(i) + ' 0 0'
-	630  NEXT i
-	650  punch nl$ + 'PRINT ' + sc$ + ' -reset false' + sc$ + ' -echo_input true' + sc$ + ' -user_print true'
-	660  IF nfilt1 = 0 THEN GOTO 800
-	670  punch nl$ + x$ + ' filter cells at tracer-in side...'
-	680  r1 = r_int - thickn_filter1
-	690  xf1 = thickn_filter1 / nfilt1
-	700  FOR i = 1 TO nfilt1
-	710    num$ = TRIM(STR$(i + 3)) + sc$
-	720    V_water = 1e3 * height * por_filter1 * pi * (SQR(r1 + xf1) - SQR(r1))
-	730    punch nl$ + 'SOLUTION ' + num$ + ' -water ' + STR$(V_water)
-	740    punch sol$ + nl$
-	750    r1 = r1 + xf1
-	760  NEXT i
-	800  punch nl$ + nl$ + x$ + ' cells in Opalinus Clay...'
-	810  r1 = r_int
-	820  x = thickn_clay / nclay
-	830  FOR i = 1 TO nclay
-	840    num$ = TRIM(STR$(i + 3 + nfilt1)) + sc$
-	850    V_water = 1e3 * height * por_clay * pi * (SQR(r1 + x) - SQR(r1))
-	860    punch nl$ + 'SOLUTION ' + num$ + ' -water ' + STR$(V_water * f_free)
-	870    punch sol$
-	880    IF f_free = 1 and tracer = 1  THEN GOTO 960
-	890    punch nl$ + 'SURFACE ' + num$ + ' -equil ' + num$
-	900    punch nl$ + ' Su_ ' + TRIM(STR$(f_DL_charge * CEC * V_water)) + STR$(A_por) + ' ' + STR$(V_water)
-	910    punch nl$ + ' Su_ii ' + TRIM(STR$(7.88e-4 * rho_b_eps * V_water))
-	920    punch nl$ + ' Su_fes ' + TRIM(STR$(7.4e-5 * rho_b_eps * V_water))
-	930    IF f_free < 1 THEN punch nl$ + ' -Donnan ' + TRIM(STR$((1 - f_free) * 1e-3 / A_por))
-	940    punch nl$ + 'EXCHANGE ' + num$ + ' -equil ' + num$
-	950    punch nl$ + ' X ' + TRIM(STR$((1 - f_DL_charge) * CEC * V_water)) + nl$
-	960    r1 = r1 + x
-	970  NEXT i
-	1000 IF nfilt2 = 0 THEN GOTO 1200
-	1010 punch nl$ + nl$ + x$ + ' tracer-out filter cells...'
-	1020 r1 = r_ext
-	1030 xf2 = thickn_filter2 / nfilt2
-	1040 FOR i = 1 TO nfilt2
-	1050   num$ = TRIM(STR$(i + 3 + nfilt1 + nclay)) + sc$
-	1060   V_water = 1e3 * height * por_filter2 * pi * (SQR(r1 + xf2) - SQR(r1))
-	1070   punch nl$ + 'SOLUTION ' + num$ + ' -water ' + STR$(V_water)
-	1080   punch sol$ + nl$
-	1090   r1 = r1 + xf2
-	1100 NEXT i
-	1200 punch nl$ + x$ + ' outside solution...'
-	1210 num$ = TRIM(STR$(4 + nfilt1 + nclay + nfilt2)) + sc$
-	1220 punch nl$ + 'SOLUTION ' + num$ + ' -water ' + STR$(V_end)
-	1230 punch sol$
-	1240 punch nl$ + 'END'
-	1300 punch nl$ + tracer_phases$
-	1310 punch nl$ + 'EQUILIBRIUM_PHASES ' + num$ + tracer_equi$(tracer)
-	1312 If tracer = 3 THEN punch nl$ + tracer_equi$(tracer + 1)
-	1320 punch nl$ + 'END'
-	1400 IF nfilt1 > 0 THEN gf1 = por_filter1 / G_filter1
-	1410 IF nfilt2 > 0 THEN gf2 = por_filter2 / G_filter2
-	1420 g = por_clay / G_clay
-	1500 IF nfilt1 = 0 THEN GOTO 1530
-	1510   r1 = r_int - thickn_filter1
-	1520   ff = (SQR(r1 + xf1) - SQR(r1)) * xf1 * G_filter1 / (r1 * 2) / 2
-	1530 ff1 = (SQR(r_int + x) - SQR(r_int)) * x * G_clay / (r_int * 2) / 2
-	1540 IF nfilt1 = 0 THEN ff = ff1 ELSE IF ff1 * 2 < ff THEN ff = ff1 * 2
-	1550 IF nfilt1 > 0 THEN ff1 = (SQR(r_int + x) - SQR(r_int)) * (xf1 / gf1 + x / g) / (2 * r_int * 2)
-	1560 IF nfilt1 > 0 AND ff1 < ff THEN ff = ff1
-	1570 IF nfilt2 > 0 THEN ff1 = (SQR(r_ext + xf2) - SQR(r_ext)) * xf2 * G_filter2 / (r_ext * 2)
-	1580 IF nfilt2 > 0 AND ff1 < ff THEN ff = ff1
-	1590 dt_max = 0.5 * ff / Dw
-	1610 IF punch_time < dt_max THEN dt = punch_time ELSE dt = dt_max
-	1620 punch_fr = 1
-	1630 IF dt < punch_time THEN punch_fr = ceil(punch_time / dt)
-	1640 dt = punch_time / punch_fr
-	1650 shifts = ceil(exp_time(tracer) / dt)
-	1700 punch nl$ + nl$ + x$ + ' mixing factors...'
-	1710 r1 = r_int
-	1720 IF nfilt1 > 0 THEN r1 = r_int - thickn_filter1
-	1730 A = height * 2 * pi
-	1740 FOR i = 0 TO nfilt1 + nclay + nfilt2
-	1750   IF i = 0 OR i = nfilt1 + nclay + nfilt2 THEN fbc = 2 ELSE fbc = 1
-	1760   IF i > nfilt1 OR nfilt1 = 0 THEN GOTO 1810
-	1770     IF i < nfilt1 THEN mixf = Dw * fbc / (xf1 / gf1) * dt * A * r1 / 1e-3
-	1780     IF i = nfilt1 THEN mixf = 2 * Dw / (xf1 / gf1 + x / g) * dt * A * r1 / 1e-3
-	1790     IF i < nfilt1 THEN r1 = r1 + xf1 ELSE r1 = r1 + x
-	1800     GOTO 1880
-	1810   IF i > nfilt1 + nclay THEN GOTO 1860
-	1820     mixf = Dw * fbc / (x / g) * dt * A * r1 / 1e-3
-	1830     IF i = nfilt1 + nclay AND nfilt2 > 0 THEN mixf = 2 * Dw / (xf2 / gf2 + x / g) * dt * A * r1 / 1e-3
-	1840     IF i < nfilt1 + nclay THEN r1 = r1 + x ELSE r1 = r1 + xf2
-	1850     GOTO 1880
-	1860   mixf = Dw * fbc / (xf2 / gf2) * dt * A * r1 / 1e-3
-	1870   r1 = r1 + xf2
-	1880   punch nl$ + 'MIX ' + TRIM(STR$(i + 3)) + sc$ + STR$(i + 4) + STR$(mixf)
-	1890 NEXT i
-	1900 punch nl$ + 'END'
-	2000 punch nl$ + 'TRANSPORT'
-	2010 stag = 2 + nfilt1 + nclay + nfilt2
-	2020 punch nl$ + ' -warnings true'
-	2030 punch nl$ + ' -shifts ' + TRIM(STR$(shifts))
-	2040 punch nl$ + ' -flow diff' + sc$ + ' -cells 1' + sc$ + ' -bcon 1 2' + sc$ + ' -stag ' + TRIM(STR$(stag))
-	2050 punch nl$ + ' -time ' + STR$(dt)
-	2060 punch nl$ + ' -multi_D true ' + STR$(Dw) + STR$(por_clay) + ' 0.0 ' + TRIM(STR$(-tort_n))
-	2070 punch nl$ + ' -interlayer_D ' + interlayer_D$ + ' 0.001 0.0 ' + TRIM(STR$(G_IL))
-	2080 punch nl$ + ' -punch_fr ' + TRIM(STR$(punch_fr)) + sc$ + ' -punch_c ' + TRIM(STR$(2 + stag))
-	2180 FOR i = 0 to 1
-	2190   punch nl$ + 'USER_GRAPH ' + TRIM(STR$(tracer + i)) + ' Example 21' + nl$
-	2200   punch nl$ + ' -chart_title " ' + tracer$(tracer + i) + ' Diffusion to Outer Cell"'
-	2210   punch nl$ + ' -plot_tsv_file ex21_' + tracer$(tracer + i) + '_rad.tsv'
-	2220   punch nl$ + ' -axis_scale x_axis 0 ' + TRIM(STR$(exp_time(tracer + i) / (3600 * 24)))
-	2230   punch nl$ + ' -axis_titles "Time, in days" "Flux, in moles per square meter per second"             "Accumulated mass, in moles"'
-	2240   punch nl$ + ' -plot_concentration_vs time'
-	2250   punch nl$ + ' 10 days = total_time / (3600 * 24)'
-	2260   punch nl$ + ' 20 a = equi("A_' + tracer$(tracer + i) + '")'
-	2270   punch nl$ + ' 30 IF get(1) = 0 AND total_time > 0 THEN put(total_time, 1)'
-	2280   punch nl$ + ' 40 dt = get(1)'
-	2290   A = 2 * pi * r_ext * height
-	2300   i$ = TRIM(STR$(2 + i))
-	2310   punch nl$ + ' 50 plot_xy days - dt / (2 * 3600 * 24), (a - get(' + i$ + ')) / dt /' + STR$(A) +             ', color = Green, symbol = None'
-	2320   punch nl$ + ' 60 put(a, ' + i$ + ')'
-	2330   punch nl$ + ' 70 plot_xy days, equi("A_' + tracer$(tracer + i) +             '"), y_axis = 2, color = Red, symbol = None'
-	2340   IF tracer < 3 THEN GOTO 2360
-	2350 NEXT i
-	2360 punch nl$ + 'END'
-	2400 IF profile$ = 'true' THEN GOSUB 3000
-	2410 IF tracer < 3 THEN END # finished for Hto and Cl
-	2420 IF profile$ = 'false' THEN punch nl$ + 'USER_GRAPH ' + TRIM(STR$(tracer)) + sc$ + ' -detach' ELSE                                 punch nl$ + 'USER_GRAPH ' + TRIM(STR$(tracer + 4)) + sc$ + ' -detach'
-	2440 tracer = tracer + 1
-	2450 punch nl$ + 'TRANSPORT'
-	2460 shifts = ceil((exp_time(tracer) - exp_time(tracer - 1))/ dt)
-	2480 punch nl$ + ' -shifts ' + TRIM(STR$(shifts))
-	2490 punch nl$ + ' -punch_fr ' + TRIM(STR$(punch_fr)) + sc$ + ' -punch_c ' + TRIM(STR$(2 + stag))
-	2500 punch nl$ + 'END'
-	2510 IF profile$ = 'true' THEN GOSUB 3000
-	2520 END # finished...
-	3000 punch nl$ + 'TRANSPORT'
-	3010 punch nl$ + ' -shifts 0'
-	3020 punch nl$ + ' -punch_fr 2' + sc$ + ' -punch_c 3-' + TRIM(STR$(2 + stag))
-	3030 punch nl$ + 'USER_GRAPH ' + TRIM(STR$(tracer)) + sc$ + ' -detach'
-	3040 punch nl$ + 'USER_GRAPH ' + TRIM(STR$(tracer + 4)) + ' Example 21' + nl$
-	3050 punch nl$ + ' -chart_title "' + tracer$(tracer) + ' Concentration Profile: Filter1 | Clay | Filter2"'
-	3060 REM punch nl$ + ' -plot_tsv_file + tracer$(tracer) + '_prof.tsv'
-	3070 punch nl$ + ' -axis_scale x_axis 0 ' + TRIM(STR$((thickn_filter1 + thickn_clay + thickn_filter2) * 1e3))
-	3080 punch nl$ + ' -axis_scale y_axis ' + profile_y1$(tracer)
-	3090 punch nl$ + ' -axis_scale sy_axis ' + profile_y2$(tracer)
-	3100 punch nl$ + ' -axis_titles ' + '"Distance, in millimeters" "Free pore-water molality" "Total molality"'
-	3110 punch nl$ + ' -headings ' + tracer$(tracer) + '_free ' + tracer$(tracer) + '_tot'
-	3120 punch nl$ + ' -plot_concentration_vs x'
-	3130 punch nl$ + ' -initial_solutions true'
-	3140 punch nl$ + ' 10 IF cell_no = 3 THEN xval = 0 ELSE xval = get(14)'
-	3150 punch nl$ + ' 20 IF (' + TRIM(STR$(nfilt1)) + ' = 0 OR cell_no > ' + TRIM(STR$(nfilt1 + 3)) + ') THEN GOTO 60'
-	3160 punch nl$ + ' 30 IF (cell_no = 4) THEN xval = xval + 0.5 * ' + TRIM(STR$(xf1))
-	3170 punch nl$ + ' 40 IF (cell_no > 4 AND cell_no < ' + TRIM(STR$(nfilt1 + 4)) +           ') THEN xval = xval + ' + TRIM(STR$(xf1))
-	3180 punch nl$ + ' 50 GOTO 200'
-	3190 punch nl$ + ' 60 IF (cell_no = ' + TRIM(STR$(4 + nfilt1)) + ') THEN xval = xval + 0.5 * ' +           TRIM(STR$(xf1)) + ' + 0.5 * ' + TRIM(STR$(x))
-	3200 punch nl$ + ' 70 IF (cell_no > ' + TRIM(STR$(4 + nfilt1)) + ' AND cell_no < ' +           TRIM(STR$(4 + nfilt1 + nclay)) + ') THEN xval = xval + ' + TRIM(STR$(x)) + ' ELSE GOTO 90'
-	3210 punch nl$ + ' 80 GOTO 200'
-	3220 punch nl$ + ' 90 IF (cell_no = ' + TRIM(STR$(4 + nfilt1 + nclay)) + ') THEN xval = xval + 0.5 * ' +           TRIM(STR$(x)) + ' + 0.5 * ' + TRIM(STR$(xf2))
-	3230 punch nl$ + ' 100 IF (cell_no > ' + TRIM(STR$(4 + nfilt1 + nclay)) + ' AND cell_no <= ' +           TRIM(STR$(3 + nfilt1 + nclay + nfilt2)) + ') THEN xval = xval + ' + TRIM(STR$(xf2))
-	3240 punch nl$ + ' 110 IF (cell_no = ' + TRIM(STR$(4 + nfilt1 + nclay + nfilt2)) +           ') THEN xval = xval + 0.5 * ' + TRIM(STR$(xf2))
-	3250 punch nl$ + ' 200 y1 = TOT("' + tracer$(tracer) + '")'
-	3260 punch nl$ + ' 210 plot_xy xval * 1e3, y1, color = Blue, symbol = Plus'
-	3270 punch nl$ + ' 220 IF cell_no = 3 THEN put(y1, 15)'
-	3280 punch nl$ + ' 230 IF (cell_no < ' + TRIM(STR$(4 + nfilt1)) + ' OR cell_no > ' +           TRIM(STR$(3 + nfilt1 + nclay)) + ') THEN GOTO 400'
-	3290 punch nl$ + ' 240 y2 = SYS("' + tracer$(tracer) + '") / (tot("water") + edl("water"))'
-	3310 punch nl$ + ' 250 REM y2 = y2 / ' + TRIM(STR$(rho_b_eps)) + x$ + ' conc / kg solid'
-	3320 punch nl$ + ' 260 plot_xy xval * 1e3, y2, symbol = Circle, y_axis = 2'
-	3330 punch nl$ + ' 270 IF (cell_no > ' + TRIM(STR$(5 + nfilt1)) + ') THEN GOTO 400'
-	3340 punch nl$ + ' 280 IF ' + TRIM(STR$(nfilt1)) + ' THEN plot_xy ' + TRIM(STR$(thickn_filter1 * 1e3)) +           ', get(15), color = Black, symbol = None'
-	3350 punch nl$ + ' 290 IF ' + TRIM(STR$(nfilt2)) + ' THEN plot_xy ' +           TRIM(STR$((thickn_filter1 + thickn_clay) * 1e3)) + ', get(15), color = Black, symbol = None'
-	3360 punch nl$ + ' 300 put(0, 15)'
-	3370 punch nl$ + ' 400 put(xval, 14)'
-	3380 punch nl$ + 'END'
-	3390 RETURN
-	END
--------------------------------------------
-Beginning of initial solution calculations.
--------------------------------------------
-
-Initial solution 3.	tracer solution
-
-WARNING: USER_PUNCH: Headings count doesn't match number of calls to PUNCH.
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	Alkalinity       4.760e-004  9.520e-005
-	Ca               2.580e-002  5.160e-003
-	Cl               3.000e-001  6.000e-002
-	Hto              1.140e-009  2.280e-010
-	K                1.610e-003  3.220e-004
-	Mg               1.690e-002  3.380e-003
-	Na               2.400e-001  4.800e-002
-	S(6)             1.410e-002  2.820e-003
-	Sr               5.050e-004  1.010e-004
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   7.600    
-                                       pe  =  13.120      Equilibrium with O2(g)
-       Specific Conductance (uS/cm, 23 oC) = 29877
-                          Density (g/cm3)  =   1.01169
-                               Volume (L)  =   0.20165
-                        Activity of water  =   0.990
-                           Ionic strength  =  3.657e-001
-                       Mass of water (kg)  =  2.000e-001
-                    Total carbon (mol/kg)  =  4.793e-004
-                       Total CO2 (mol/kg)  =  4.793e-004
-                      Temperature (deg C)  =  23.00
-                  Electrical balance (eq)  = -1.312e-004
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.10
-                               Iterations  =   6
-                                  Total H  = 2.220258e+001
-                                  Total O  = 1.111286e+001
-
-----------------------------Distribution of species----------------------------
-
-                                               Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
-
-   OH-            5.192e-007  3.419e-007    -6.285    -6.466    -0.181     -3.26
-   H+             3.238e-008  2.512e-008    -7.490    -7.600    -0.110      0.00
-   H2O            5.551e+001  9.899e-001     1.744    -0.004     0.000     18.06
-C(4)         4.793e-004
-   HCO3-          3.229e-004  2.295e-004    -3.491    -3.639    -0.148     26.37
-   NaHCO3         9.167e-005  9.972e-005    -4.038    -4.001     0.037     19.41
-   CaHCO3+        2.585e-005  1.871e-005    -4.588    -4.728    -0.140      9.84
-   MgHCO3+        1.824e-005  1.230e-005    -4.739    -4.910    -0.171      5.70
-   CO2            1.235e-005  1.343e-005    -4.908    -4.872     0.037     30.80
-   CaCO3          4.029e-006  4.383e-006    -5.395    -5.358     0.037    -14.61
-   MgCO3          1.615e-006  1.757e-006    -5.792    -5.755     0.037    -17.09
-   CO3-2          1.612e-006  4.110e-007    -5.793    -6.386    -0.593     -1.89
-   SrHCO3+        5.910e-007  4.200e-007    -6.228    -6.377    -0.148     (0)  
-   NaCO3-         4.415e-007  3.137e-007    -6.355    -6.503    -0.148      0.60
-   SrCO3          2.913e-008  3.169e-008    -7.536    -7.499     0.037    -14.14
-Ca           2.580e-002
-   Ca+2           2.378e-002  6.598e-003    -1.624    -2.181    -0.557    -17.02
-   CaSO4          1.991e-003  2.166e-003    -2.701    -2.664     0.037      7.42
-   CaHCO3+        2.585e-005  1.871e-005    -4.588    -4.728    -0.140      9.84
-   CaCO3          4.029e-006  4.383e-006    -5.395    -5.358     0.037    -14.61
-   CaOH+          5.899e-008  4.315e-008    -7.229    -7.365    -0.136     (0)  
-   CaHSO4+        4.754e-010  3.477e-010    -9.323    -9.459    -0.136     (0)  
-Cl           3.000e-001
-   Cl-            3.000e-001  2.017e-001    -0.523    -0.695    -0.172     18.53
-H(0)         0.000e+000
-   H2             0.000e+000  0.000e+000   -44.617   -44.580     0.037     28.61
-Hto          1.140e-009
-   Hto            1.140e-009  1.140e-009    -8.943    -8.943     0.000     (0)  
-K            1.610e-003
-   K+             1.591e-003  1.061e-003    -2.798    -2.974    -0.176      9.40
-   KSO4-          1.899e-005  1.349e-005    -4.722    -4.870    -0.148     (0)  
-Mg           1.690e-002
-   Mg+2           1.511e-002  4.618e-003    -1.821    -2.336    -0.515    -20.64
-   MgSO4          1.771e-003  1.927e-003    -2.752    -2.715     0.037      5.76
-   MgHCO3+        1.824e-005  1.230e-005    -4.739    -4.910    -0.171      5.70
-   MgCO3          1.615e-006  1.757e-006    -5.792    -5.755     0.037    -17.09
-   MgOH+          7.505e-007  5.510e-007    -6.125    -6.259    -0.134     (0)  
-Na           2.400e-001
-   Na+            2.377e-001  1.722e-001    -0.624    -0.764    -0.140     -0.90
-   NaSO4-         2.248e-003  1.597e-003    -2.648    -2.797    -0.148     21.10
-   NaHCO3         9.167e-005  9.972e-005    -4.038    -4.001     0.037     19.41
-   NaCO3-         4.415e-007  3.137e-007    -6.355    -6.503    -0.148      0.60
-   NaOH           5.413e-018  5.889e-018   -17.267   -17.230     0.037     (0)  
-O(0)         2.437e-004
-   O2             1.218e-004  1.325e-004    -3.914    -3.878     0.037     30.24
-S(6)         1.410e-002
-   SO4-2          8.029e-003  1.874e-003    -2.095    -2.727    -0.632     15.89
-   NaSO4-         2.248e-003  1.597e-003    -2.648    -2.797    -0.148     21.10
-   CaSO4          1.991e-003  2.166e-003    -2.701    -2.664     0.037      7.42
-   MgSO4          1.771e-003  1.927e-003    -2.752    -2.715     0.037      5.76
-   SrSO4          4.204e-005  4.573e-005    -4.376    -4.340     0.037     24.16
-   KSO4-          1.899e-005  1.349e-005    -4.722    -4.870    -0.148     (0)  
-   HSO4-          5.993e-009  4.384e-009    -8.222    -8.358    -0.136     40.64
-   CaHSO4+        4.754e-010  3.477e-010    -9.323    -9.459    -0.136     (0)  
-Sr           5.050e-004
-   Sr+2           4.623e-004  1.281e-004    -3.335    -3.892    -0.557    -16.73
-   SrSO4          4.204e-005  4.573e-005    -4.376    -4.340     0.037     24.16
-   SrHCO3+        5.910e-007  4.200e-007    -6.228    -6.377    -0.148     (0)  
-   SrCO3          2.913e-008  3.169e-008    -7.536    -7.499     0.037    -14.14
-   SrOH+          3.694e-010  2.590e-010    -9.432    -9.587    -0.154     (0)  
-
-------------------------------Saturation indices-------------------------------
-
-	Phase               SI   log IAP   log K(296 K,   1 atm)
-
-	Anhydrite        -0.65     -4.91   -4.26  CaSO4
-	Aragonite        -0.24     -8.57   -8.32  CaCO3
-	Calcite          -0.10     -8.57   -8.47  CaCO3
-	Celestite         0.03     -6.62   -6.65  SrSO4
-	CO2(g)           -3.43     -4.87   -1.44  CO2
-	Dolomite         -0.25    -17.29  -17.04  CaMg(CO3)2
-	Gypsum           -0.34     -4.92   -4.58  CaSO4:2H2O
-	H2(g)           -41.48    -44.58   -3.10  H2
-	H2O(g)           -1.56     -0.00    1.55  H2O
-	Halite           -3.03     -1.46    1.57  NaCl
-	O2(g)            -1.00     -3.88   -2.88  O2	 Pressure   0.1 atm, phi 1.000.
-	Strontianite     -1.01    -10.28   -9.27  SrCO3
-	Sylvite          -4.55     -3.67    0.88  KCl
-
-
-------------------
-End of simulation.
-------------------
-
-------------------------------------
-Reading input data for simulation 3.
-------------------------------------
-
-	PRINT
-	 selected_output false
-	 status false
-	PRINT 
-	 reset false
-	 user_print true	
-	SOLUTION 4
-	 water  1.3963e-003	
-	 pH 7.6
-	 pe 14 O2(g) -1.0
-	 temp 23
-	 Na 240
-	 K 1.61
-	 Mg 16.9
-	 Ca 25.8
-	 Sr 0.505
-	 Cl 300
-	 S(6) 14.1
-	 Fe(2) 0.0
-	 Alkalinity 0.476
-	SOLUTION 5
-	 water  7.7322e-005	
-	 pH 7.6
-	 pe 14 O2(g) -1.0
-	 temp 23
-	 Na 240
-	 K 1.61
-	 Mg 16.9
-	 Ca 25.8
-	 Sr 0.505
-	 Cl 300
-	 S(6) 14.1
-	 Fe(2) 0.0
-	 Alkalinity 0.476	
-	SURFACE 5
-	 equilibrate 5
-	 Su_ 5.0965e-004 5.2840e+005  6.6087e-004	
-	 Su_ii 7.4371e-006	
-	 Su_fes 6.9841e-007	
-	 donnan 1.6711e-009	
-	EXCHANGE 5
-	 equilibrate 5
-	 X 6.2290e-004
-	SOLUTION 6
-	 water  9.5113e-005	
-	 pH 7.6
-	 pe 14 O2(g) -1.0
-	 temp 23
-	 Na 240
-	 K 1.61
-	 Mg 16.9
-	 Ca 25.8
-	 Sr 0.505
-	 Cl 300
-	 S(6) 14.1
-	 Fe(2) 0.0
-	 Alkalinity 0.476	
-	SURFACE 6
-	 equilibrate 6
-	 Su_ 6.2692e-004 5.2840e+005  8.1293e-004	
-	 Su_ii 9.1484e-006	
-	 Su_fes 8.5911e-007	
-	 donnan 1.6711e-009	
-	EXCHANGE 6
-	 equilibrate 6
-	 X 7.6624e-004
-	SOLUTION 7
-	 water  1.1291e-004	
-	 pH 7.6
-	 pe 14 O2(g) -1.0
-	 temp 23
-	 Na 240
-	 K 1.61
-	 Mg 16.9
-	 Ca 25.8
-	 Sr 0.505
-	 Cl 300
-	 S(6) 14.1
-	 Fe(2) 0.0
-	 Alkalinity 0.476	
-	SURFACE 7
-	 equilibrate 7
-	 Su_ 7.4419e-004 5.2840e+005  9.6500e-004	
-	 Su_ii 1.0860e-005	
-	 Su_fes 1.0198e-006	
-	 donnan 1.6711e-009	
-	EXCHANGE 7
-	 equilibrate 7
-	 X 9.0957e-004
-	SOLUTION 8
-	 water  1.3070e-004	
-	 pH 7.6
-	 pe 14 O2(g) -1.0
-	 temp 23
-	 Na 240
-	 K 1.61
-	 Mg 16.9
-	 Ca 25.8
-	 Sr 0.505
-	 Cl 300
-	 S(6) 14.1
-	 Fe(2) 0.0
-	 Alkalinity 0.476	
-	SURFACE 8
-	 equilibrate 8
-	 Su_ 8.6146e-004 5.2840e+005  1.1171e-003	
-	 Su_ii 1.2571e-005	
-	 Su_fes 1.1805e-006	
-	 donnan 1.6711e-009	
-	EXCHANGE 8
-	 equilibrate 8
-	 X 1.0529e-003
-	SOLUTION 9
-	 water  1.4849e-004	
-	 pH 7.6
-	 pe 14 O2(g) -1.0
-	 temp 23
-	 Na 240
-	 K 1.61
-	 Mg 16.9
-	 Ca 25.8
-	 Sr 0.505
-	 Cl 300
-	 S(6) 14.1
-	 Fe(2) 0.0
-	 Alkalinity 0.476	
-	SURFACE 9
-	 equilibrate 9
-	 Su_ 9.7873e-004 5.2840e+005  1.2691e-003	
-	 Su_ii 1.4282e-005	
-	 Su_fes 1.3412e-006	
-	 donnan 1.6711e-009	
-	EXCHANGE 9
-	 equilibrate 9
-	 X 1.1962e-003
-	SOLUTION 10
-	 water  1.6628e-004	
-	 pH 7.6
-	 pe 14 O2(g) -1.0
-	 temp 23
-	 Na 240
-	 K 1.61
-	 Mg 16.9
-	 Ca 25.8
-	 Sr 0.505
-	 Cl 300
-	 S(6) 14.1
-	 Fe(2) 0.0
-	 Alkalinity 0.476	
-	SURFACE 10
-	 equilibrate 10
-	 Su_ 1.0960e-003 5.2840e+005  1.4212e-003	
-	 Su_ii 1.5994e-005	
-	 Su_fes 1.5019e-006	
-	 donnan 1.6711e-009	
-	EXCHANGE 10
-	 equilibrate 10
-	 X 1.3396e-003
-	SOLUTION 11
-	 water  1.8407e-004	
-	 pH 7.6
-	 pe 14 O2(g) -1.0
-	 temp 23
-	 Na 240
-	 K 1.61
-	 Mg 16.9
-	 Ca 25.8
-	 Sr 0.505
-	 Cl 300
-	 S(6) 14.1
-	 Fe(2) 0.0
-	 Alkalinity 0.476	
-	SURFACE 11
-	 equilibrate 11
-	 Su_ 1.2133e-003 5.2840e+005  1.5733e-003	
-	 Su_ii 1.7705e-005	
-	 Su_fes 1.6626e-006	
-	 donnan 1.6711e-009	
-	EXCHANGE 11
-	 equilibrate 11
-	 X 1.4829e-003
-	SOLUTION 12
-	 water  2.0186e-004	
-	 pH 7.6
-	 pe 14 O2(g) -1.0
-	 temp 23
-	 Na 240
-	 K 1.61
-	 Mg 16.9
-	 Ca 25.8
-	 Sr 0.505
-	 Cl 300
-	 S(6) 14.1
-	 Fe(2) 0.0
-	 Alkalinity 0.476	
-	SURFACE 12
-	 equilibrate 12
-	 Su_ 1.3305e-003 5.2840e+005  1.7253e-003	
-	 Su_ii 1.9416e-005	
-	 Su_fes 1.8233e-006	
-	 donnan 1.6711e-009	
-	EXCHANGE 12
-	 equilibrate 12
-	 X 1.6262e-003
-	SOLUTION 13
-	 water  2.1966e-004	
-	 pH 7.6
-	 pe 14 O2(g) -1.0
-	 temp 23
-	 Na 240
-	 K 1.61
-	 Mg 16.9
-	 Ca 25.8
-	 Sr 0.505
-	 Cl 300
-	 S(6) 14.1
-	 Fe(2) 0.0
-	 Alkalinity 0.476	
-	SURFACE 13
-	 equilibrate 13
-	 Su_ 1.4478e-003 5.2840e+005  1.8774e-003	
-	 Su_ii 2.1127e-005	
-	 Su_fes 1.9840e-006	
-	 donnan 1.6711e-009	
-	EXCHANGE 13
-	 equilibrate 13
-	 X 1.7696e-003
-	SOLUTION 14
-	 water  2.3745e-004	
-	 pH 7.6
-	 pe 14 O2(g) -1.0
-	 temp 23
-	 Na 240
-	 K 1.61
-	 Mg 16.9
-	 Ca 25.8
-	 Sr 0.505
-	 Cl 300
-	 S(6) 14.1
-	 Fe(2) 0.0
-	 Alkalinity 0.476	
-	SURFACE 14
-	 equilibrate 14
-	 Su_ 1.5651e-003 5.2840e+005  2.0295e-003	
-	 Su_ii 2.2839e-005	
-	 Su_fes 2.1448e-006	
-	 donnan 1.6711e-009	
-	EXCHANGE 14
-	 equilibrate 14
-	 X 1.9129e-003
-	SOLUTION 15
-	 water  2.5524e-004	
-	 pH 7.6
-	 pe 14 O2(g) -1.0
-	 temp 23
-	 Na 240
-	 K 1.61
-	 Mg 16.9
-	 Ca 25.8
-	 Sr 0.505
-	 Cl 300
-	 S(6) 14.1
-	 Fe(2) 0.0
-	 Alkalinity 0.476	
-	SURFACE 15
-	 equilibrate 15
-	 Su_ 1.6824e-003 5.2840e+005  2.1815e-003	
-	 Su_ii 2.4550e-005	
-	 Su_fes 2.3055e-006	
-	 donnan 1.6711e-009	
-	EXCHANGE 15
-	 equilibrate 15
-	 X 2.0562e-003
-	SOLUTION 16
-	 water  5.0266e-003	
-	 pH 7.6
-	 pe 14 O2(g) -1.0
-	 temp 23
-	 Na 240
-	 K 1.61
-	 Mg 16.9
-	 Ca 25.8
-	 Sr 0.505
-	 Cl 300
-	 S(6) 14.1
-	 Fe(2) 0.0
-	 Alkalinity 0.476
-	SOLUTION 17
-	 water  2.0000e-001	
-	 pH 7.6
-	 pe 14 O2(g) -1.0
-	 temp 23
-	 Na 240
-	 K 1.61
-	 Mg 16.9
-	 Ca 25.8
-	 Sr 0.505
-	 Cl 300
-	 S(6) 14.1
-	 Fe(2) 0.0
-	 Alkalinity 0.476	        
-	END	
-	PHASES 
-	 A_Hto
-	 Hto = Hto
-	 log_k -15
-	 A_Na_tr
-	 Na_trCl = Na_tr+ + Cl-
-	 log_k -14
-	 A_Cl_tr
-	 NaCl_tr = Na+ + Cl_tr-
-	 log_k -14
-	 A_Cs
-	 CsCl = Cs+ + Cl-
-	 log_k -13	
-	EQUILIBRIUM_PHASES 17
-	A_Hto 0 0	        
-	END	
-	MIX 3
-	           4 6.6932e-004	
-	MIX 4
-	           5 1.9640e-004	
-	MIX 5
-	           6 1.5725e-004	
-	MIX 6
-	           7 1.8971e-004	
-	MIX 7
-	           8 2.2216e-004	
-	MIX 8
-	           9 2.5461e-004	
-	MIX 9
-	          10 2.8706e-004	
-	MIX 10
-	          11 3.1951e-004	
-	MIX 11
-	          12 3.5196e-004	
-	MIX 12
-	          13 3.8441e-004	
-	MIX 13
-	          14 4.1686e-004	
-	MIX 14
-	          15 4.4931e-004	
-	MIX 15
-	          16 7.7653e-004	
-	MIX 16
-	          17 4.2533e-003	        
-	END	  
-	TRANSPORT	
-	 warnings true	
-	 shifts 1120	
-	 flow_direction diff
-	 cells 1
-	 bcond 1 2
-	 stagnant 15	
-	 timest  1.5429e+003	
-	 multi_d true  2.5000e-009 1.5900e-001 0.0 9.9000e-001	
-	 interlayer_d false 0.001 0.0 700	
-	 punch_frequency 14
-	 punch_cells 17	
-	USER_GRAPH 1 Example 21
-WARNING: No cell-lengths were read; length = 1 m assumed.
-WARNING: No dispersivities were read; disp = 0 assumed.
-	 -chart_title " Hto Diffusion to Outer Cell"	
-	 -plot_tsv_file ex21_Hto_rad.tsv	
-	 -axis_scale x_axis 0 20	
-	 -axis_titles "Time, in days" "Flux, in moles per square meter per second"             "Accumulated mass, in moles"	
-	 -plot_concentration_vs time	
-	 10 days = total_time / (3600 * 24)	
-	 20 a = equi("A_Hto")	
-	 30 IF get(1) = 0 AND total_time > 0 THEN put(total_time, 1)	
-	 40 dt = get(1)	
-	 50 plot_xy days - dt / (2 * 3600 * 24), (a - get(2)) / dt / 8.2988e-003, color = Green, symbol = None	
-	 60 put(a, 2)	
-	 70 plot_xy days, equi("A_Hto"), y_axis = 2, color = Red, symbol = None	        
-	END	  
-WARNING: Maximum iterations exceeded, 100
-
-WARNING: Numerical method failed with this set of convergence parameters.
-
-WARNING: Trying smaller step size, pe step size 10, 5 ... 
-
-WARNING: Maximum iterations exceeded, 200
-
-WARNING: Numerical method failed with this set of convergence parameters.
-
-WARNING: Trying reduced tolerance 1e-016 ...
-
-	TRANSPORT	 
-	 shifts 0	
-	 punch_frequency 2
-	 punch_cells 3-17	
-	USER_GRAPH 1
-	 -detach	
-	USER_GRAPH 5 Example 21
-	 -chart_title "Hto Concentration Profile: Filter1 | Clay | Filter2"	
-	 -axis_scale x_axis 0 2.2220e+001	
-	 -axis_scale y_axis 0 1.2e-9	
-	 -axis_scale sy_axis 0 1.2e-9	
-	 -axis_titles "Distance, in millimeters" "Free pore-water molality" "Total molality"	
-	 -headings Hto_free Hto_tot	
-	 -plot_concentration_vs x	
-	 -initial_solutions true	
-	 10 IF cell_no = 3 THEN xval = 0 ELSE xval = get(14)	
-	 20 IF (1 = 0 OR cell_no > 4) THEN GOTO 60	
-	 30 IF (cell_no = 4) THEN xval = xval + 0.5 * 1.8000e-003	
-	 40 IF (cell_no > 4 AND cell_no < 5) THEN xval = xval + 1.8000e-003	
-	 50 GOTO 200	
-	 60 IF (cell_no = 5) THEN xval = xval + 0.5 * 1.8000e-003 + 0.5 * 1.7109e-003	
-	 70 IF (cell_no > 5 AND cell_no < 16) THEN xval = xval + 1.7109e-003 ELSE GOTO 90	
-	 80 GOTO 200	
-	 90 IF (cell_no = 16) THEN xval = xval + 0.5 * 1.7109e-003 + 0.5 * 1.6000e-003	
-	 100 IF (cell_no > 16 AND cell_no <= 16) THEN xval = xval + 1.6000e-003	
-	 110 IF (cell_no = 17) THEN xval = xval + 0.5 * 1.6000e-003	
-	 200 y1 = TOT("Hto")	
-	 210 plot_xy xval * 1e3, y1, color = Blue, symbol = Plus	
-	 220 IF cell_no = 3 THEN put(y1, 15)	
-	 230 IF (cell_no < 5 OR cell_no > 15) THEN GOTO 400	
-	 240 y2 = SYS("Hto") / (tot("water") + edl("water"))	
-	 250 REM y2 = y2 / 1.4281e+001
-	 260 plot_xy xval * 1e3, y2, symbol = Circle, y_axis = 2	
-	 270 IF (cell_no > 6) THEN GOTO 400	
-	 280 IF 1 THEN plot_xy 1.8000e+000, get(15), color = Black, symbol = None	
-	 290 IF 1 THEN plot_xy 2.0620e+001, get(15), color = Black, symbol = None	
-	 300 put(0, 15)	
-	 400 put(xval, 14)	        
-	END	
-	END
---------------------------------
-End of Run after 22.075 Seconds.
---------------------------------
-
diff --git a/examples_pc/ex22.out b/examples_pc/ex22.out
deleted file mode 100644
index fcead6b0..00000000
--- a/examples_pc/ex22.out
+++ /dev/null
@@ -1,10359 +0,0 @@
-   Input file: ..\examples\ex22
-  Output file: ex22.out
-Database file: ..\database\phreeqc.dat
-
-------------------
-Reading data base.
-------------------
-
-	SOLUTION_MASTER_SPECIES
-	SOLUTION_SPECIES
-	PHASES
-	EXCHANGE_MASTER_SPECIES
-	EXCHANGE_SPECIES
-	SURFACE_MASTER_SPECIES
-	SURFACE_SPECIES
-	RATES
-	END
-------------------------------------
-Reading input data for simulation 1.
-------------------------------------
-
-	TITLE Example 22.--Compare experimental CO2 solubilities at high CO2 pressure 
-	   with Peng-Robinson calc'ns with fixed-volume gas_phase, 25, 50, 75, 100 oC.
-	SOLUTION 1
-	GAS_PHASE 1
-	    fixed_volume
-	    CO2(g) 0
-	    H2O(g) 0
-	REACTION
-	 CO2 1
-	 0 27*1
-	INCREMENTAL_REACTIONS true
-	USER_GRAPH 1 Example 22, CO2 solubility at high pressures, 25 - 100C
-	 -plot_tsv_file co2.tsv
-	 -axis_titles "Pressure, in atmospheres"               "CO2 concentration, in moles per kilogram water"
-	 -axis_scale x_axis 0 500
-	 -axis_scale y_axis 0 2
-	 -connect_simulations false
-	 10 graph_x PR_P("CO2(g)")
-	 20 graph_y TOT("C(4)")
-	 -end
-	USER_GRAPH 2 Example 22, P-Vm of CO2 gas, 25 - 100C
-	 -headings 25C
-	 -axis_titles "Molar volume of CO2 gas, in liters per mole"               "CO2 pressure, in atmospheres"
-	 -axis_scale x_axis 0 1
-	 -axis_scale y_axis 0 500
-	 -connect_simulations false
-	 10 plot_xy gas_vm, gas_p symbol = None
-	 -end
-	END
------
-TITLE
------
-
- Example 22.--Compare experimental CO2 solubilities at high CO2 pressure 
-   with Peng-Robinson calc'ns with fixed-volume gas_phase, 25, 50, 75, 100 oC.
-
--------------------------------------------
-Beginning of initial solution calculations.
--------------------------------------------
-
-Initial solution 1.	
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	Pure water     
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   7.000    
-                                       pe  =   4.000    
-       Specific Conductance (uS/cm, 25 oC) = 0
-                          Density (g/cm3)  =   0.99704
-                               Volume (L)  =   1.00297
-                        Activity of water  =   1.000
-                           Ionic strength  =  1.007e-007
-                       Mass of water (kg)  =  1.000e+000
-                 Total alkalinity (eq/kg)  =  1.217e-009
-                    Total carbon (mol/kg)  =  0.000e+000
-                       Total CO2 (mol/kg)  =  0.000e+000
-                      Temperature (deg C)  =  25.00
-                  Electrical balance (eq)  = -1.217e-009
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.60
-                               Iterations  =   0
-                                  Total H  = 1.110124e+002
-                                  Total O  = 5.550622e+001
-
-----------------------------Distribution of species----------------------------
-
-                                               Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
-
-   OH-            1.013e-007  1.012e-007    -6.995    -6.995    -0.000     -4.14
-   H+             1.001e-007  1.000e-007    -7.000    -7.000    -0.000      0.00
-   H2O            5.551e+001  1.000e+000     1.744     0.000     0.000     18.07
-H(0)         1.416e-025
-   H2             7.079e-026  7.079e-026   -25.150   -25.150     0.000     28.61
-O(0)         0.000e+000
-   O2             0.000e+000  0.000e+000   -42.080   -42.080     0.000     30.40
-
-------------------------------Saturation indices-------------------------------
-
-	Phase               SI   log IAP   log K(298 K,   1 atm)
-
-	H2(g)           -22.05    -25.15   -3.10  H2
-	H2O(g)           -1.50      0.00    1.50  H2O
-	O2(g)           -39.19    -42.08   -2.89  O2
-
-
------------------------------------------
-Beginning of batch-reaction calculations.
------------------------------------------
-
-Reaction step 1.
-
-WARNING: Element C is contained in gas CO2(g) (which has 0.0 mass),
-but is not in solution or other phases.
-Using solution 1.	
-Using gas phase 1.	
-Using reaction 1.	
-
-Reaction 1.	
-
-	 0.000e+000 moles of the following reaction have been added:
-
-	                 Relative
-	Reactant            moles
-
-	CO2                  1.00000
-
-	                 Relative
-	Element             moles
-	C                    1.00000
-	O                    2.00000
-
------------------------------------Gas phase-----------------------------------
-
-Total pressure:  0.03      atmospheres          (Peng-Robinson calculation)
-    Gas volume:  1.00e+000 liters
-  Molar volume:  7.78e+002 liters/mole
-   P * Vm / RT:  0.99951  (Compressibility Factor Z) 
-
-                                                        Moles in gas
-                                            ----------------------------------
-Component         log P           P    phi     Initial       Final       Delta
-
-CO2(g)           -99.99  0.000e+000  1.000  0.000e+000  0.000e+000  0.000e+000
-H2O(g)            -1.50  3.143e-002  1.000  0.000e+000  1.285e-003  1.285e-003
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	Pure water     
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   7.000      Charge balance
-                                       pe  =  10.804      Adjusted to redox equilibrium
-       Specific Conductance (uS/cm, 25 oC) = 0
-                          Density (g/cm3)  =   0.99700
-                               Volume (L)  =   1.00299
-                        Activity of water  =   1.000
-                           Ionic strength  =  1.006e-007
-                       Mass of water (kg)  =  1.000e+000
-                 Total alkalinity (eq/kg)  =  1.217e-009
-                    Total carbon (mol/kg)  =  0.000e+000
-                       Total CO2 (mol/kg)  =  0.000e+000
-                      Temperature (deg C)  =  25.00
-                           Pressure (atm)  =  0.03
-                  Electrical balance (eq)  = -1.217e-009
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.60
-                               Iterations  =  13
-                                  Total H  = 1.110099e+002
-                                  Total O  = 5.550493e+001
-
-----------------------------Distribution of species----------------------------
-
-                                               Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
-
-   OH-            1.013e-007  1.012e-007    -6.995    -6.995    -0.000     -4.14
-   H+             1.000e-007  1.000e-007    -7.000    -7.000    -0.000      0.00
-   H2O            5.551e+001  1.000e+000     1.744    -0.000     0.000     18.07
-H(0)         3.486e-039
-   H2             1.743e-039  1.743e-039   -38.759   -38.759     0.000     28.61
-O(0)         2.744e-015
-   O2             1.372e-015  1.372e-015   -14.863   -14.863     0.000     30.40
-
-------------------------------Saturation indices-------------------------------
-
-	Phase               SI   log IAP   log K(298 K,   0 atm)
-
-	H2(g)           -35.66    -38.76   -3.10  H2
-	H2O(g)           -1.50     -0.00    1.50  H2O	 Pressure   0.0 atm, phi 1.000.
-	O2(g)           -11.97    -14.86   -2.89  O2
-
-
-Reaction step 2.
-
-Using solution 1.	
-Using gas phase 1.	
-Using reaction 1.	
-
-Reaction 1.	
-
-	 1.000e+000 moles of the following reaction have been added:
-
-	                 Relative
-	Reactant            moles
-
-	CO2                  1.00000
-
-	                 Relative
-	Element             moles
-	C                    1.00000
-	O                    2.00000
-
------------------------------------Gas phase-----------------------------------
-
-Total pressure: 13.20      atmospheres          (Peng-Robinson calculation)
-    Gas volume:  1.00e+000 liters
-  Molar volume:  1.71e+000 liters/mole
-   P * Vm / RT:  0.92376  (Compressibility Factor Z) 
-
-                                                        Moles in gas
-                                            ----------------------------------
-Component         log P           P    phi     Initial       Final       Delta
-
-CO2(g)             1.12  1.316e+001  0.928  0.000e+000  5.825e-001  5.825e-001
-H2O(g)            -1.45  3.584e-002  0.878  1.285e-003  1.586e-003  3.006e-004
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	C                4.175e-001  4.175e-001
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   3.365      Charge balance
-                                       pe  =   2.240      Adjusted to redox equilibrium
-       Specific Conductance (uS/cm, 25 oC) = 171
-                          Density (g/cm3)  =   1.00328
-                               Volume (L)  =   1.03541
-                        Activity of water  =   0.993
-                           Ionic strength  =  4.420e-004
-                       Mass of water (kg)  =  1.000e+000
-                 Total alkalinity (eq/kg)  =  1.216e-009
-                       Total CO2 (mol/kg)  =  4.175e-001
-                      Temperature (deg C)  =  25.00
-                           Pressure (atm)  = 13.20
-                  Electrical balance (eq)  = -1.216e-009
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  37
-                                  Total H  = 1.110093e+002
-                                  Total O  = 5.633966e+001
-
-----------------------------Distribution of species----------------------------
-
-                                               Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
-
-   H+             4.420e-004  4.319e-004    -3.355    -3.365    -0.010      0.00
-   OH-            2.410e-011  2.353e-011   -10.618   -10.628    -0.010     -4.07
-   H2O            5.551e+001  9.929e-001     1.744    -0.003     0.000     18.06
-C(-4)        1.475e-021
-   CH4            1.475e-021  1.475e-021   -20.831   -20.831     0.000     32.22
-C(4)         4.175e-001
-   CO2            4.171e-001  4.171e-001    -0.380    -0.380     0.000     30.29
-   HCO3-          4.420e-004  4.316e-004    -3.355    -3.365    -0.010     24.59
-   CO3-2          5.230e-011  4.755e-011   -10.282   -10.323    -0.041     -4.31
-H(0)         8.607e-015
-   H2             4.303e-015  4.304e-015   -14.366   -14.366     0.000     28.60
-O(0)         0.000e+000
-   O2             0.000e+000  0.000e+000   -63.665   -63.665     0.000     30.38
-
-------------------------------Saturation indices-------------------------------
-
-	Phase               SI   log IAP   log K(298 K,  13 atm)
-
-	CH4(g)          -18.00    -20.83   -2.83  CH4
-	CO2(g)            1.08     -0.38   -1.46  CO2	 Pressure  13.2 atm, phi 0.928.
-	H2(g)           -11.27    -14.37   -3.10  H2
-	H2O(g)           -1.50     -0.00    1.50  H2O	 Pressure   0.0 atm, phi 0.878.
-	O2(g)           -60.76    -63.67   -2.90  O2
-
-
-Reaction step 3.
-
-Using solution 1.	
-Using gas phase 1.	
-Using reaction 1.	
-
-Reaction 1.	
-
-	 1.000e+000 moles of the following reaction have been added:
-
-	                 Relative
-	Reactant            moles
-
-	CO2                  1.00000
-
-	                 Relative
-	Element             moles
-	C                    1.00000
-	O                    2.00000
-
------------------------------------Gas phase-----------------------------------
-
-Total pressure: 25.88      atmospheres          (Peng-Robinson calculation)
-    Gas volume:  1.00e+000 liters
-  Molar volume:  7.98e-001 liters/mole
-   P * Vm / RT:  0.84357  (Compressibility Factor Z) 
-
-                                                        Moles in gas
-                                            ----------------------------------
-Component         log P           P    phi     Initial       Final       Delta
-
-CO2(g)             1.41  2.583e+001  0.861  5.825e-001  1.252e+000  6.693e-001
-H2O(g)            -1.38  4.126e-002  0.766  1.586e-003  1.999e-003  4.132e-004
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	C                7.483e-001  7.483e-001
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   3.236      Charge balance
-                                       pe  =   2.464      Adjusted to redox equilibrium
-       Specific Conductance (uS/cm, 25 oC) = 231
-                          Density (g/cm3)  =   1.00822
-                               Volume (L)  =   1.06085
-                        Activity of water  =   0.987
-                           Ionic strength  =  5.959e-004
-                       Mass of water (kg)  =  1.000e+000
-                 Total alkalinity (eq/kg)  =  1.216e-009
-                       Total CO2 (mol/kg)  =  7.483e-001
-                      Temperature (deg C)  =  25.00
-                           Pressure (atm)  = 25.88
-                  Electrical balance (eq)  = -1.216e-009
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  26
-                                  Total H  = 1.110084e+002
-                                  Total O  = 5.700075e+001
-
-----------------------------Distribution of species----------------------------
-
-                                               Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
-
-   H+             5.959e-004  5.802e-004    -3.225    -3.236    -0.012      0.00
-   OH-            1.811e-011  1.761e-011   -10.742   -10.754    -0.012     -4.02
-   H2O            5.551e+001  9.873e-001     1.744    -0.006     0.000     18.05
-C(-4)        4.554e-022
-   CH4            4.554e-022  4.555e-022   -21.342   -21.342     0.000     32.22
-C(4)         7.483e-001
-   CO2            7.477e-001  7.478e-001    -0.126    -0.126     0.000     30.32
-   HCO3-          5.959e-004  5.798e-004    -3.225    -3.237    -0.012     24.61
-   CO3-2          5.385e-011  4.825e-011   -10.269   -10.316    -0.048     -4.19
-H(0)         5.475e-015
-   H2             2.737e-015  2.738e-015   -14.563   -14.563     0.000     28.59
-O(0)         0.000e+000
-   O2             0.000e+000  0.000e+000   -63.289   -63.289     0.000     30.36
-
-------------------------------Saturation indices-------------------------------
-
-	Phase               SI   log IAP   log K(298 K,  26 atm)
-
-	CH4(g)          -18.52    -21.34   -2.82  CH4
-	CO2(g)            1.32     -0.13   -1.45  CO2	 Pressure  25.8 atm, phi 0.861.
-	H2(g)           -11.46    -14.56   -3.10  H2
-	H2O(g)           -1.50     -0.01    1.49  H2O	 Pressure   0.0 atm, phi 0.766.
-	O2(g)           -60.38    -63.29   -2.91  O2
-
-
-Reaction step 4.
-
-Using solution 1.	
-Using gas phase 1.	
-Using reaction 1.	
-
-Reaction 1.	
-
-	 1.000e+000 moles of the following reaction have been added:
-
-	                 Relative
-	Reactant            moles
-
-	CO2                  1.00000
-
-	                 Relative
-	Element             moles
-	C                    1.00000
-	O                    2.00000
-
------------------------------------Gas phase-----------------------------------
-
-Total pressure: 37.42      atmospheres          (Peng-Robinson calculation)
-    Gas volume:  1.00e+000 liters
-  Molar volume:  4.98e-001 liters/mole
-   P * Vm / RT:  0.76122  (Compressibility Factor Z) 
-
-                                                        Moles in gas
-                                            ----------------------------------
-Component         log P           P    phi     Initial       Final       Delta
-
-CO2(g)             1.57  3.737e+001  0.802  1.252e+000  2.007e+000  7.550e-001
-H2O(g)            -1.32  4.771e-002  0.665  1.999e-003  2.562e-003  5.627e-004
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	C                9.933e-001  9.933e-001
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   3.173      Charge balance
-                                       pe  =  14.672      Adjusted to redox equilibrium
-       Specific Conductance (uS/cm, 25 oC) = 267
-                          Density (g/cm3)  =   1.01190
-                               Volume (L)  =   1.07950
-                        Activity of water  =   0.983
-                           Ionic strength  =  6.904e-004
-                       Mass of water (kg)  =  9.999e-001
-                 Total alkalinity (eq/kg)  =  1.216e-009
-                       Total CO2 (mol/kg)  =  9.933e-001
-                      Temperature (deg C)  =  25.00
-                           Pressure (atm)  = 37.42
-                  Electrical balance (eq)  = -1.216e-009
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  39
-                                  Total H  = 1.110073e+002
-                                  Total O  = 5.749019e+001
-
-----------------------------Distribution of species----------------------------
-
-                                               Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
-
-   H+             6.904e-004  6.709e-004    -3.161    -3.173    -0.012      0.00
-   OH-            1.579e-011  1.533e-011   -10.802   -10.815    -0.013     -3.98
-   H2O            5.551e+001  9.831e-001     1.744    -0.007     0.000     18.04
-C(-4)        0.000e+000
-   CH4            0.000e+000  0.000e+000  -118.387  -118.387     0.000     32.22
-C(4)         9.933e-001
-   CO2            9.926e-001  9.928e-001    -0.003    -0.003     0.000     30.34
-   HCO3-          6.904e-004  6.703e-004    -3.161    -3.174    -0.013     24.62
-   CO3-2          5.501e-011  4.890e-011   -10.260   -10.311    -0.051     -4.09
-H(0)         2.764e-039
-   H2             1.382e-039  1.382e-039   -38.860   -38.859     0.000     28.59
-O(0)         3.907e-015
-   O2             1.953e-015  1.954e-015   -14.709   -14.709     0.000     30.35
-
-------------------------------Saturation indices-------------------------------
-
-	Phase               SI   log IAP   log K(298 K,  37 atm)
-
-	CH4(g)         -115.58   -118.39   -2.81  CH4
-	CO2(g)            1.44     -0.00   -1.45  CO2	 Pressure  37.4 atm, phi 0.802.
-	H2(g)           -35.76    -38.86   -3.10  H2
-	H2O(g)           -1.50     -0.01    1.49  H2O	 Pressure   0.0 atm, phi 0.665.
-	O2(g)           -11.79    -14.71   -2.92  O2
-
-
-Reaction step 5.
-
-Using solution 1.	
-Using gas phase 1.	
-Using reaction 1.	
-
-Reaction 1.	
-
-	 1.000e+000 moles of the following reaction have been added:
-
-	                 Relative
-	Reactant            moles
-
-	CO2                  1.00000
-
-	                 Relative
-	Element             moles
-	C                    1.00000
-	O                    2.00000
-
------------------------------------Gas phase-----------------------------------
-
-Total pressure: 47.24      atmospheres          (Peng-Robinson calculation)
-    Gas volume:  1.00e+000 liters
-  Molar volume:  3.52e-001 liters/mole
-   P * Vm / RT:  0.67936  (Compressibility Factor Z) 
-
-                                                        Moles in gas
-                                            ----------------------------------
-Component         log P           P    phi     Initial       Final       Delta
-
-CO2(g)             1.67  4.718e+001  0.752  2.007e+000  2.839e+000  8.319e-001
-H2O(g)            -1.26  5.512e-002  0.578  2.562e-003  3.316e-003  7.541e-004
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	C                1.161e+000  1.161e+000
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   3.138      Charge balance
-                                       pe  =  14.870      Adjusted to redox equilibrium
-       Specific Conductance (uS/cm, 25 oC) = 290
-                          Density (g/cm3)  =   1.01446
-                               Volume (L)  =   1.09217
-                        Activity of water  =   0.980
-                           Ionic strength  =  7.498e-004
-                       Mass of water (kg)  =  9.999e-001
-                 Total alkalinity (eq/kg)  =  1.216e-009
-                       Total CO2 (mol/kg)  =  1.161e+000
-                      Temperature (deg C)  =  25.00
-                           Pressure (atm)  = 47.24
-                  Electrical balance (eq)  = -1.216e-009
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  22
-                                  Total H  = 1.110058e+002
-                                  Total O  = 5.782562e+001
-
-----------------------------Distribution of species----------------------------
-
-                                               Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
-
-   H+             7.498e-004  7.279e-004    -3.125    -3.138    -0.013      0.00
-   OH-            1.466e-011  1.421e-011   -10.834   -10.847    -0.014     -3.94
-   H2O            5.551e+001  9.802e-001     1.744    -0.009     0.000     18.03
-C(-4)        0.000e+000
-   CH4            0.000e+000  0.000e+000  -119.618  -119.618     0.000     32.22
-C(4)         1.161e+000
-   CO2            1.161e+000  1.161e+000     0.065     0.065     0.000     30.37
-   HCO3-          7.498e-004  7.273e-004    -3.125    -3.138    -0.013     24.63
-   CO3-2          5.590e-011  4.946e-011   -10.253   -10.306    -0.053     -4.01
-H(0)         1.296e-039
-   H2             6.480e-040  6.481e-040   -39.188   -39.188     0.000     28.58
-O(0)         1.730e-014
-   O2             8.652e-015  8.653e-015   -14.063   -14.063     0.000     30.33
-
-------------------------------Saturation indices-------------------------------
-
-	Phase               SI   log IAP   log K(298 K,  47 atm)
-
-	CH4(g)         -116.82   -119.62   -2.80  CH4
-	CO2(g)            1.51      0.06   -1.44  CO2	 Pressure  47.2 atm, phi 0.752.
-	H2(g)           -36.09    -39.19   -3.10  H2
-	H2O(g)           -1.50     -0.01    1.49  H2O	 Pressure   0.1 atm, phi 0.578.
-	O2(g)           -11.14    -14.06   -2.92  O2
-
-
-Reaction step 6.
-
-Using solution 1.	
-Using gas phase 1.	
-Using reaction 1.	
-
-Reaction 1.	
-
-	 1.000e+000 moles of the following reaction have been added:
-
-	                 Relative
-	Reactant            moles
-
-	CO2                  1.00000
-
-	                 Relative
-	Element             moles
-	C                    1.00000
-	O                    2.00000
-
------------------------------------Gas phase-----------------------------------
-
-Total pressure: 54.92      atmospheres          (Peng-Robinson calculation)
-    Gas volume:  1.00e+000 liters
-  Molar volume:  2.68e-001 liters/mole
-   P * Vm / RT:  0.60062  (Compressibility Factor Z) 
-
-                                                        Moles in gas
-                                            ----------------------------------
-Component         log P           P    phi     Initial       Final       Delta
-
-CO2(g)             1.74  5.485e+001  0.713  2.839e+000  3.733e+000  8.941e-001
-H2O(g)            -1.20  6.324e-002  0.506  3.316e-003  4.304e-003  9.878e-004
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	C                1.267e+000  1.267e+000
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   3.118      Charge balance
-                                       pe  =  14.892      Adjusted to redox equilibrium
-       Specific Conductance (uS/cm, 25 oC) = 304
-                          Density (g/cm3)  =   1.01613
-                               Volume (L)  =   1.10006
-                        Activity of water  =   0.978
-                           Ionic strength  =  7.860e-004
-                       Mass of water (kg)  =  9.999e-001
-                 Total alkalinity (eq/kg)  =  1.216e-009
-                       Total CO2 (mol/kg)  =  1.267e+000
-                      Temperature (deg C)  =  25.00
-                           Pressure (atm)  = 54.92
-                  Electrical balance (eq)  = -1.216e-009
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  26
-                                  Total H  = 1.110038e+002
-                                  Total O  = 5.803643e+001
-
-----------------------------Distribution of species----------------------------
-
-                                               Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
-
-   H+             7.860e-004  7.626e-004    -3.105    -3.118    -0.013      0.00
-   OH-            1.407e-011  1.363e-011   -10.852   -10.865    -0.014     -3.91
-   H2O            5.551e+001  9.784e-001     1.744    -0.009     0.000     18.03
-C(-4)        0.000e+000
-   CH4            0.000e+000  0.000e+000  -119.603  -119.603     0.000     32.22
-C(4)         1.267e+000
-   CO2            1.267e+000  1.267e+000     0.103     0.103     0.000     30.38
-   HCO3-          7.860e-004  7.618e-004    -3.105    -3.118    -0.014     24.64
-   CO3-2          5.655e-011  4.990e-011   -10.248   -10.302    -0.054     -3.94
-H(0)         1.271e-039
-   H2             6.354e-040  6.355e-040   -39.197   -39.197     0.000     28.58
-O(0)         1.764e-014
-   O2             8.822e-015  8.823e-015   -14.054   -14.054     0.000     30.32
-
-------------------------------Saturation indices-------------------------------
-
-	Phase               SI   log IAP   log K(298 K,  55 atm)
-
-	CH4(g)         -116.82   -119.60   -2.79  CH4
-	CO2(g)            1.54      0.10   -1.44  CO2	 Pressure  54.9 atm, phi 0.713.
-	H2(g)           -36.10    -39.20   -3.10  H2
-	H2O(g)           -1.50     -0.01    1.49  H2O	 Pressure   0.1 atm, phi 0.506.
-	O2(g)           -11.13    -14.05   -2.93  O2
-
-
-Reaction step 7.
-
-Using solution 1.	
-Using gas phase 1.	
-Using reaction 1.	
-
-Reaction 1.	
-
-	 1.000e+000 moles of the following reaction have been added:
-
-	                 Relative
-	Reactant            moles
-
-	CO2                  1.00000
-
-	                 Relative
-	Element             moles
-	C                    1.00000
-	O                    2.00000
-
------------------------------------Gas phase-----------------------------------
-
-Total pressure: 60.33      atmospheres          (Peng-Robinson calculation)
-    Gas volume:  1.00e+000 liters
-  Molar volume:  2.14e-001 liters/mole
-   P * Vm / RT:  0.52708  (Compressibility Factor Z) 
-
-                                                        Moles in gas
-                                            ----------------------------------
-Component         log P           P    phi     Initial       Final       Delta
-
-CO2(g)             1.78  6.025e+001  0.684  3.733e+000  4.672e+000  9.397e-001
-H2O(g)            -1.14  7.177e-002  0.447  4.304e-003  5.566e-003  1.262e-003
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	C                1.328e+000  1.328e+000
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   3.107      Charge balance
-                                       pe  =  14.925      Adjusted to redox equilibrium
-       Specific Conductance (uS/cm, 25 oC) = 311
-                          Density (g/cm3)  =   1.01711
-                               Volume (L)  =   1.10449
-                        Activity of water  =   0.977
-                           Ionic strength  =  8.065e-004
-                       Mass of water (kg)  =  9.999e-001
-                 Total alkalinity (eq/kg)  =  1.216e-009
-                       Total CO2 (mol/kg)  =  1.328e+000
-                      Temperature (deg C)  =  25.00
-                           Pressure (atm)  = 60.33
-                  Electrical balance (eq)  = -1.216e-009
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  34
-                                  Total H  = 1.110013e+002
-                                  Total O  = 5.815578e+001
-
-----------------------------Distribution of species----------------------------
-
-                                               Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
-
-   H+             8.065e-004  7.822e-004    -3.093    -3.107    -0.013      0.00
-   OH-            1.378e-011  1.334e-011   -10.861   -10.875    -0.014     -3.89
-   H2O            5.551e+001  9.774e-001     1.744    -0.010     0.000     18.02
-C(-4)        0.000e+000
-   CH4            0.000e+000  0.000e+000  -119.758  -119.758     0.000     32.22
-C(4)         1.328e+000
-   CO2            1.327e+000  1.327e+000     0.123     0.123     0.000     30.40
-   HCO3-          8.065e-004  7.814e-004    -3.093    -3.107    -0.014     24.65
-   CO3-2          5.699e-011  5.021e-011   -10.244   -10.299    -0.055     -3.90
-H(0)         1.143e-039
-   H2             5.716e-040  5.718e-040   -39.243   -39.243     0.000     28.58
-O(0)         2.150e-014
-   O2             1.075e-014  1.075e-014   -13.968   -13.968     0.000     30.31
-
-------------------------------Saturation indices-------------------------------
-
-	Phase               SI   log IAP   log K(298 K,  60 atm)
-
-	CH4(g)         -116.98   -119.76   -2.78  CH4
-	CO2(g)            1.56      0.12   -1.44  CO2	 Pressure  60.3 atm, phi 0.684.
-	H2(g)           -36.14    -39.24   -3.10  H2
-	H2O(g)           -1.49     -0.01    1.48  H2O	 Pressure   0.1 atm, phi 0.447.
-	O2(g)           -11.04    -13.97   -2.93  O2
-
-
-Reaction step 8.
-
-Using solution 1.	
-Using gas phase 1.	
-Using reaction 1.	
-
-Reaction 1.	
-
-	 1.000e+000 moles of the following reaction have been added:
-
-	                 Relative
-	Reactant            moles
-
-	CO2                  1.00000
-
-	                 Relative
-	Element             moles
-	C                    1.00000
-	O                    2.00000
-
------------------------------------Gas phase-----------------------------------
-
-Total pressure: 63.59      atmospheres          (Peng-Robinson calculation)
-    Gas volume:  1.00e+000 liters
-  Molar volume:  1.77e-001 liters/mole
-   P * Vm / RT:  0.46002  (Compressibility Factor Z) 
-
-                                                        Moles in gas
-                                            ----------------------------------
-Component         log P           P    phi     Initial       Final       Delta
-
-CO2(g)             1.80  6.351e+001  0.666  4.672e+000  5.643e+000  9.703e-001
-H2O(g)            -1.10  8.034e-002  0.400  5.566e-003  7.138e-003  1.572e-003
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	C                1.357e+000  1.357e+000
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   3.101      Charge balance
-                                       pe  =  14.945      Adjusted to redox equilibrium
-       Specific Conductance (uS/cm, 25 oC) = 315
-                          Density (g/cm3)  =   1.01762
-                               Volume (L)  =   1.10663
-                        Activity of water  =   0.977
-                           Ionic strength  =  8.167e-004
-                       Mass of water (kg)  =  9.999e-001
-                 Total alkalinity (eq/kg)  =  1.216e-009
-                       Total CO2 (mol/kg)  =  1.357e+000
-                      Temperature (deg C)  =  25.00
-                           Pressure (atm)  = 63.59
-                  Electrical balance (eq)  = -1.216e-009
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  41
-                                  Total H  = 1.109982e+002
-                                  Total O  = 5.821352e+001
-
-----------------------------Distribution of species----------------------------
-
-                                               Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
-
-   H+             8.167e-004  7.919e-004    -3.088    -3.101    -0.013      0.00
-   OH-            1.364e-011  1.321e-011   -10.865   -10.879    -0.014     -3.88
-   H2O            5.551e+001  9.769e-001     1.744    -0.010     0.000     18.02
-C(-4)        0.000e+000
-   CH4            0.000e+000  0.000e+000  -119.866  -119.866     0.000     32.22
-C(4)         1.357e+000
-   CO2            1.357e+000  1.357e+000     0.132     0.133     0.000     30.40
-   HCO3-          8.167e-004  7.911e-004    -3.088    -3.102    -0.014     24.65
-   CO3-2          5.724e-011  5.040e-011   -10.242   -10.298    -0.055     -3.87
-H(0)         1.065e-039
-   H2             5.326e-040  5.327e-040   -39.274   -39.274     0.000     28.58
-O(0)         2.458e-014
-   O2             1.229e-014  1.229e-014   -13.910   -13.910     0.000     30.31
-
-------------------------------Saturation indices-------------------------------
-
-	Phase               SI   log IAP   log K(298 K,  64 atm)
-
-	CH4(g)         -117.09   -119.87   -2.78  CH4
-	CO2(g)            1.57      0.13   -1.44  CO2	 Pressure  63.5 atm, phi 0.666.
-	H2(g)           -36.17    -39.27   -3.10  H2
-	H2O(g)           -1.49     -0.01    1.48  H2O	 Pressure   0.1 atm, phi 0.400.
-	O2(g)           -10.98    -13.91   -2.93  O2
-
-
-Reaction step 9.
-
-Using solution 1.	
-Using gas phase 1.	
-Using reaction 1.	
-
-Reaction 1.	
-
-	 1.000e+000 moles of the following reaction have been added:
-
-	                 Relative
-	Reactant            moles
-
-	CO2                  1.00000
-
-	                 Relative
-	Element             moles
-	C                    1.00000
-	O                    2.00000
-
------------------------------------Gas phase-----------------------------------
-
-Total pressure: 65.01      atmospheres          (Peng-Robinson calculation)
-    Gas volume:  1.00e+000 liters
-  Molar volume:  1.51e-001 liters/mole
-   P * Vm / RT:  0.40010  (Compressibility Factor Z) 
-
-                                                        Moles in gas
-                                            ----------------------------------
-Component         log P           P    phi     Initial       Final       Delta
-
-CO2(g)             1.81  6.492e+001  0.658  5.643e+000  6.632e+000  9.893e-001
-H2O(g)            -1.05  8.863e-002  0.363  7.138e-003  9.055e-003  1.917e-003
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	C                1.368e+000  1.368e+000
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   3.099      Charge balance
-                                       pe  =  14.955      Adjusted to redox equilibrium
-       Specific Conductance (uS/cm, 25 oC) = 317
-                          Density (g/cm3)  =   1.01781
-                               Volume (L)  =   1.10736
-                        Activity of water  =   0.977
-                           Ionic strength  =  8.205e-004
-                       Mass of water (kg)  =  9.998e-001
-                 Total alkalinity (eq/kg)  =  1.216e-009
-                       Total CO2 (mol/kg)  =  1.368e+000
-                      Temperature (deg C)  =  25.00
-                           Pressure (atm)  = 65.01
-                  Electrical balance (eq)  = -1.216e-009
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  46
-                                  Total H  = 1.109943e+002
-                                  Total O  = 5.823291e+001
-
-----------------------------Distribution of species----------------------------
-
-                                               Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
-
-   H+             8.205e-004  7.955e-004    -3.086    -3.099    -0.013      0.00
-   OH-            1.359e-011  1.316e-011   -10.867   -10.881    -0.014     -3.87
-   H2O            5.551e+001  9.767e-001     1.744    -0.010     0.000     18.02
-C(-4)        0.000e+000
-   CH4            0.000e+000  0.000e+000  -119.935  -119.935     0.000     32.22
-C(4)         1.368e+000
-   CO2            1.367e+000  1.368e+000     0.136     0.136     0.000     30.41
-   HCO3-          8.205e-004  7.947e-004    -3.086    -3.100    -0.014     24.65
-   CO3-2          5.735e-011  5.048e-011   -10.241   -10.297    -0.055     -3.86
-H(0)         1.021e-039
-   H2             5.103e-040  5.104e-040   -39.292   -39.292     0.000     28.58
-O(0)         2.668e-014
-   O2             1.334e-014  1.334e-014   -13.875   -13.875     0.000     30.31
-
-------------------------------Saturation indices-------------------------------
-
-	Phase               SI   log IAP   log K(298 K,  65 atm)
-
-	CH4(g)         -117.16   -119.93   -2.78  CH4
-	CO2(g)            1.57      0.14   -1.44  CO2	 Pressure  64.9 atm, phi 0.658.
-	H2(g)           -36.19    -39.29   -3.10  H2
-	H2O(g)           -1.49     -0.01    1.48  H2O	 Pressure   0.1 atm, phi 0.363.
-	O2(g)           -10.94    -13.87   -2.93  O2
-
-
-Reaction step 10.
-
-Using solution 1.	
-Using gas phase 1.	
-Using reaction 1.	
-
-Reaction 1.	
-
-	 1.000e+000 moles of the following reaction have been added:
-
-	                 Relative
-	Reactant            moles
-
-	CO2                  1.00000
-
-	                 Relative
-	Element             moles
-	C                    1.00000
-	O                    2.00000
-
------------------------------------Gas phase-----------------------------------
-
-Total pressure: 65.15      atmospheres          (Peng-Robinson calculation)
-    Gas volume:  1.00e+000 liters
-  Molar volume:  1.31e-001 liters/mole
-   P * Vm / RT:  0.34840  (Compressibility Factor Z) 
-
-                                                        Moles in gas
-                                            ----------------------------------
-Component         log P           P    phi     Initial       Final       Delta
-
-CO2(g)             1.81  6.505e+001  0.657  6.632e+000  7.631e+000  9.992e-001
-H2O(g)            -1.01  9.664e-002  0.333  9.055e-003  1.134e-002  2.283e-003
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	C                1.369e+000  1.369e+000
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   3.099      Charge balance
-                                       pe  =  14.958      Adjusted to redox equilibrium
-       Specific Conductance (uS/cm, 25 oC) = 317
-                          Density (g/cm3)  =   1.01782
-                               Volume (L)  =   1.10737
-                        Activity of water  =   0.977
-                           Ionic strength  =  8.208e-004
-                       Mass of water (kg)  =  9.998e-001
-                 Total alkalinity (eq/kg)  =  1.216e-009
-                       Total CO2 (mol/kg)  =  1.369e+000
-                      Temperature (deg C)  =  25.00
-                           Pressure (atm)  = 65.15
-                  Electrical balance (eq)  = -1.216e-009
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  50
-                                  Total H  = 1.109898e+002
-                                  Total O  = 5.823224e+001
-
-----------------------------Distribution of species----------------------------
-
-                                               Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
-
-   H+             8.208e-004  7.958e-004    -3.086    -3.099    -0.013      0.00
-   OH-            1.359e-011  1.316e-011   -10.867   -10.881    -0.014     -3.87
-   H2O            5.551e+001  9.767e-001     1.744    -0.010     0.000     18.02
-C(-4)        0.000e+000
-   CH4            0.000e+000  0.000e+000  -119.958  -119.957     0.000     32.22
-C(4)         1.369e+000
-   CO2            1.368e+000  1.368e+000     0.136     0.136     0.000     30.41
-   HCO3-          8.208e-004  7.950e-004    -3.086    -3.100    -0.014     24.65
-   CO3-2          5.736e-011  5.049e-011   -10.241   -10.297    -0.055     -3.86
-H(0)         1.007e-039
-   H2             5.036e-040  5.036e-040   -39.298   -39.298     0.000     28.58
-O(0)         2.740e-014
-   O2             1.370e-014  1.370e-014   -13.863   -13.863     0.000     30.31
-
-------------------------------Saturation indices-------------------------------
-
-	Phase               SI   log IAP   log K(298 K,  65 atm)
-
-	CH4(g)         -117.18   -119.96   -2.78  CH4
-	CO2(g)            1.57      0.14   -1.44  CO2	 Pressure  65.0 atm, phi 0.657.
-	H2(g)           -36.20    -39.30   -3.10  H2
-	H2O(g)           -1.49     -0.01    1.48  H2O	 Pressure   0.1 atm, phi 0.333.
-	O2(g)           -10.93    -13.86   -2.93  O2
-
-
-Reaction step 11.
-
-Using solution 1.	
-Using gas phase 1.	
-Using reaction 1.	
-
-Reaction 1.	
-
-	 1.000e+000 moles of the following reaction have been added:
-
-	                 Relative
-	Reactant            moles
-
-	CO2                  1.00000
-
-	                 Relative
-	Element             moles
-	C                    1.00000
-	O                    2.00000
-
------------------------------------Gas phase-----------------------------------
-
-Total pressure: 65.13      atmospheres          (Peng-Robinson calculation)
-    Gas volume:  1.00e+000 liters
-  Molar volume:  1.16e-001 liters/mole
-   P * Vm / RT:  0.30790  (Compressibility Factor Z) 
-
-                                                        Moles in gas
-                                            ----------------------------------
-Component         log P           P    phi     Initial       Final       Delta
-
-CO2(g)             1.81  6.503e+001  0.657  7.631e+000  8.632e+000  1.001e+000
-H2O(g)            -0.98  1.053e-001  0.306  1.134e-002  1.398e-002  2.639e-003
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	C                1.368e+000  1.368e+000
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   3.099      Charge balance
-                                       pe  =  14.966      Adjusted to redox equilibrium
-       Specific Conductance (uS/cm, 25 oC) = 317
-                          Density (g/cm3)  =   1.01782
-                               Volume (L)  =   1.10728
-                        Activity of water  =   0.977
-                           Ionic strength  =  8.206e-004
-                       Mass of water (kg)  =  9.997e-001
-                 Total alkalinity (eq/kg)  =  1.216e-009
-                       Total CO2 (mol/kg)  =  1.368e+000
-                      Temperature (deg C)  =  25.00
-                           Pressure (atm)  = 65.13
-                  Electrical balance (eq)  = -1.216e-009
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  49
-                                  Total H  = 1.109845e+002
-                                  Total O  = 5.822836e+001
-
-----------------------------Distribution of species----------------------------
-
-                                               Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
-
-   H+             8.206e-004  7.957e-004    -3.086    -3.099    -0.013      0.00
-   OH-            1.359e-011  1.316e-011   -10.867   -10.881    -0.014     -3.87
-   H2O            5.551e+001  9.767e-001     1.744    -0.010     0.000     18.02
-C(-4)        0.000e+000
-   CH4            0.000e+000  0.000e+000  -120.015  -120.015     0.000     32.22
-C(4)         1.368e+000
-   CO2            1.368e+000  1.368e+000     0.136     0.136     0.000     30.41
-   HCO3-          8.206e-004  7.949e-004    -3.086    -3.100    -0.014     24.65
-   CO3-2          5.736e-011  5.049e-011   -10.241   -10.297    -0.055     -3.86
-H(0)         9.744e-040
-   H2             4.872e-040  4.873e-040   -39.312   -39.312     0.000     28.58
-O(0)         2.927e-014
-   O2             1.463e-014  1.464e-014   -13.835   -13.835     0.000     30.31
-
-------------------------------Saturation indices-------------------------------
-
-	Phase               SI   log IAP   log K(298 K,  65 atm)
-
-	CH4(g)         -117.24   -120.01   -2.78  CH4
-	CO2(g)            1.57      0.14   -1.44  CO2	 Pressure  65.0 atm, phi 0.657.
-	H2(g)           -36.21    -39.31   -3.10  H2
-	H2O(g)           -1.49     -0.01    1.48  H2O	 Pressure   0.1 atm, phi 0.306.
-	O2(g)           -10.90    -13.83   -2.93  O2
-
-
-Reaction step 12.
-
-Using solution 1.	
-Using gas phase 1.	
-Using reaction 1.	
-
-Reaction 1.	
-
-	 1.000e+000 moles of the following reaction have been added:
-
-	                 Relative
-	Reactant            moles
-
-	CO2                  1.00000
-
-	                 Relative
-	Element             moles
-	C                    1.00000
-	O                    2.00000
-
------------------------------------Gas phase-----------------------------------
-
-Total pressure: 65.12      atmospheres          (Peng-Robinson calculation)
-    Gas volume:  1.00e+000 liters
-  Molar volume:  1.04e-001 liters/mole
-   P * Vm / RT:  0.27579  (Compressibility Factor Z) 
-
-                                                        Moles in gas
-                                            ----------------------------------
-Component         log P           P    phi     Initial       Final       Delta
-
-CO2(g)             1.81  6.500e+001  0.657  8.632e+000  9.633e+000  1.001e+000
-H2O(g)            -0.94  1.148e-001  0.280  1.398e-002  1.701e-002  3.030e-003
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	C                1.367e+000  1.367e+000
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   3.099      Charge balance
-                                       pe  =  14.998      Adjusted to redox equilibrium
-       Specific Conductance (uS/cm, 25 oC) = 317
-                          Density (g/cm3)  =   1.01780
-                               Volume (L)  =   1.10711
-                        Activity of water  =   0.977
-                           Ionic strength  =  8.202e-004
-                       Mass of water (kg)  =  9.997e-001
-                 Total alkalinity (eq/kg)  =  1.216e-009
-                       Total CO2 (mol/kg)  =  1.367e+000
-                      Temperature (deg C)  =  25.00
-                           Pressure (atm)  = 65.12
-                  Electrical balance (eq)  = -1.216e-009
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  45
-                                  Total H  = 1.109784e+002
-                                  Total O  = 5.822254e+001
-
-----------------------------Distribution of species----------------------------
-
-                                               Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
-
-   H+             8.202e-004  7.953e-004    -3.086    -3.099    -0.013      0.00
-   OH-            1.360e-011  1.317e-011   -10.866   -10.881    -0.014     -3.87
-   H2O            5.551e+001  9.767e-001     1.744    -0.010     0.000     18.02
-C(-4)        0.000e+000
-   CH4            0.000e+000  0.000e+000  -120.274  -120.274     0.000     32.22
-C(4)         1.367e+000
-   CO2            1.366e+000  1.367e+000     0.136     0.136     0.000     30.41
-   HCO3-          8.202e-004  7.945e-004    -3.086    -3.100    -0.014     24.65
-   CO3-2          5.736e-011  5.048e-011   -10.241   -10.297    -0.055     -3.86
-H(0)         8.395e-040
-   H2             4.198e-040  4.198e-040   -39.377   -39.377     0.000     28.58
-O(0)         3.943e-014
-   O2             1.972e-014  1.972e-014   -13.705   -13.705     0.000     30.31
-
-------------------------------Saturation indices-------------------------------
-
-	Phase               SI   log IAP   log K(298 K,  65 atm)
-
-	CH4(g)         -117.50   -120.27   -2.78  CH4
-	CO2(g)            1.57      0.14   -1.44  CO2	 Pressure  65.0 atm, phi 0.657.
-	H2(g)           -36.28    -39.38   -3.10  H2
-	H2O(g)           -1.49     -0.01    1.48  H2O	 Pressure   0.1 atm, phi 0.280.
-	O2(g)           -10.77    -13.71   -2.93  O2
-
-
-Reaction step 13.
-
-Using solution 1.	
-Using gas phase 1.	
-Using reaction 1.	
-
-Reaction 1.	
-
-	 1.000e+000 moles of the following reaction have been added:
-
-	                 Relative
-	Reactant            moles
-
-	CO2                  1.00000
-
-	                 Relative
-	Element             moles
-	C                    1.00000
-	O                    2.00000
-
------------------------------------Gas phase-----------------------------------
-
-Total pressure: 65.10      atmospheres          (Peng-Robinson calculation)
-    Gas volume:  1.00e+000 liters
-  Molar volume:  9.38e-002 liters/mole
-   P * Vm / RT:  0.24970  (Compressibility Factor Z) 
-
-                                                        Moles in gas
-                                            ----------------------------------
-Component         log P           P    phi     Initial       Final       Delta
-
-CO2(g)             1.81  6.497e+001  0.656  9.633e+000  1.064e+001  1.002e+000
-H2O(g)            -0.90  1.250e-001  0.257  1.701e-002  2.047e-002  3.462e-003
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	C                1.365e+000  1.365e+000
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   3.100      Charge balance
-                                       pe  =  14.998      Adjusted to redox equilibrium
-       Specific Conductance (uS/cm, 25 oC) = 316
-                          Density (g/cm3)  =   1.01777
-                               Volume (L)  =   1.10689
-                        Activity of water  =   0.977
-                           Ionic strength  =  8.197e-004
-                       Mass of water (kg)  =  9.996e-001
-                 Total alkalinity (eq/kg)  =  1.216e-009
-                       Total CO2 (mol/kg)  =  1.365e+000
-                      Temperature (deg C)  =  25.00
-                           Pressure (atm)  = 65.10
-                  Electrical balance (eq)  = -1.216e-009
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  49
-                                  Total H  = 1.109715e+002
-                                  Total O  = 5.821501e+001
-
-----------------------------Distribution of species----------------------------
-
-                                               Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
-
-   H+             8.196e-004  7.947e-004    -3.086    -3.100    -0.013      0.00
-   OH-            1.361e-011  1.317e-011   -10.866   -10.880    -0.014     -3.87
-   H2O            5.551e+001  9.768e-001     1.744    -0.010     0.000     18.02
-C(-4)        0.000e+000
-   CH4            0.000e+000  0.000e+000  -120.278  -120.278     0.000     32.22
-C(4)         1.365e+000
-   CO2            1.364e+000  1.365e+000     0.135     0.135     0.000     30.41
-   HCO3-          8.197e-004  7.939e-004    -3.086    -3.100    -0.014     24.65
-   CO3-2          5.735e-011  5.048e-011   -10.241   -10.297    -0.055     -3.86
-H(0)         8.382e-040
-   H2             4.191e-040  4.192e-040   -39.378   -39.378     0.000     28.58
-O(0)         3.956e-014
-   O2             1.978e-014  1.978e-014   -13.704   -13.704     0.000     30.31
-
-------------------------------Saturation indices-------------------------------
-
-	Phase               SI   log IAP   log K(298 K,  65 atm)
-
-	CH4(g)         -117.50   -120.28   -2.78  CH4
-	CO2(g)            1.57      0.14   -1.44  CO2	 Pressure  65.0 atm, phi 0.656.
-	H2(g)           -36.28    -39.38   -3.10  H2
-	H2O(g)           -1.49     -0.01    1.48  H2O	 Pressure   0.1 atm, phi 0.257.
-	O2(g)           -10.77    -13.70   -2.93  O2
-
-
-Reaction step 14.
-
-Using solution 1.	
-Using gas phase 1.	
-Using reaction 1.	
-
-Reaction 1.	
-
-	 1.000e+000 moles of the following reaction have been added:
-
-	                 Relative
-	Reactant            moles
-
-	CO2                  1.00000
-
-	                 Relative
-	Element             moles
-	C                    1.00000
-	O                    2.00000
-
------------------------------------Gas phase-----------------------------------
-
-Total pressure: 65.08      atmospheres          (Peng-Robinson calculation)
-    Gas volume:  1.00e+000 liters
-  Molar volume:  8.57e-002 liters/mole
-   P * Vm / RT:  0.22810  (Compressibility Factor Z) 
-
-                                                        Moles in gas
-                                            ----------------------------------
-Component         log P           P    phi     Initial       Final       Delta
-
-CO2(g)             1.81  6.495e+001  0.655  1.064e+001  1.164e+001  1.002e+000
-H2O(g)            -0.87  1.362e-001  0.236  2.047e-002  2.440e-002  3.933e-003
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	C                1.363e+000  1.362e+000
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   3.100      Charge balance
-                                       pe  =  15.044      Adjusted to redox equilibrium
-       Specific Conductance (uS/cm, 25 oC) = 316
-                          Density (g/cm3)  =   1.01775
-                               Volume (L)  =   1.10664
-                        Activity of water  =   0.977
-                           Ionic strength  =  8.190e-004
-                       Mass of water (kg)  =  9.995e-001
-                 Total alkalinity (eq/kg)  =  1.216e-009
-                       Total CO2 (mol/kg)  =  1.363e+000
-                      Temperature (deg C)  =  25.00
-                           Pressure (atm)  = 65.08
-                  Electrical balance (eq)  = -1.216e-009
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  44
-                                  Total H  = 1.109636e+002
-                                  Total O  = 5.820638e+001
-
-----------------------------Distribution of species----------------------------
-
-                                               Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
-
-   H+             8.190e-004  7.941e-004    -3.087    -3.100    -0.013      0.00
-   OH-            1.362e-011  1.319e-011   -10.866   -10.880    -0.014     -3.87
-   H2O            5.551e+001  9.768e-001     1.744    -0.010     0.000     18.02
-C(-4)        0.000e+000
-   CH4            0.000e+000  0.000e+000  -120.650  -120.650     0.000     32.22
-C(4)         1.363e+000
-   CO2            1.362e+000  1.362e+000     0.134     0.134     0.000     30.41
-   HCO3-          8.190e-004  7.933e-004    -3.087    -3.101    -0.014     24.65
-   CO3-2          5.735e-011  5.048e-011   -10.241   -10.297    -0.055     -3.86
-H(0)         6.768e-040
-   H2             3.384e-040  3.385e-040   -39.471   -39.470     0.000     28.58
-O(0)         6.068e-014
-   O2             3.034e-014  3.034e-014   -13.518   -13.518     0.000     30.31
-
-------------------------------Saturation indices-------------------------------
-
-	Phase               SI   log IAP   log K(298 K,  65 atm)
-
-	CH4(g)         -117.87   -120.65   -2.78  CH4
-	CO2(g)            1.57      0.13   -1.44  CO2	 Pressure  64.9 atm, phi 0.655.
-	H2(g)           -36.37    -39.47   -3.10  H2
-	H2O(g)           -1.49     -0.01    1.48  H2O	 Pressure   0.1 atm, phi 0.236.
-	O2(g)           -10.58    -13.52   -2.93  O2
-
-
-Reaction step 15.
-
-Using solution 1.	
-Using gas phase 1.	
-Using reaction 1.	
-
-Reaction 1.	
-
-	 1.000e+000 moles of the following reaction have been added:
-
-	                 Relative
-	Reactant            moles
-
-	CO2                  1.00000
-
-	                 Relative
-	Element             moles
-	C                    1.00000
-	O                    2.00000
-
------------------------------------Gas phase-----------------------------------
-
-Total pressure: 65.06      atmospheres          (Peng-Robinson calculation)
-    Gas volume:  1.00e+000 liters
-  Molar volume:  7.89e-002 liters/mole
-   P * Vm / RT:  0.20991  (Compressibility Factor Z) 
-
-                                                        Moles in gas
-                                            ----------------------------------
-Component         log P           P    phi     Initial       Final       Delta
-
-CO2(g)             1.81  6.491e+001  0.655  1.164e+001  1.264e+001  1.002e+000
-H2O(g)            -0.83  1.481e-001  0.217  2.440e-002  2.884e-002  4.442e-003
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	C                1.361e+000  1.360e+000
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   3.100      Charge balance
-                                       pe  =  15.036      Adjusted to redox equilibrium
-       Specific Conductance (uS/cm, 25 oC) = 316
-                          Density (g/cm3)  =   1.01772
-                               Volume (L)  =   1.10639
-                        Activity of water  =   0.977
-                           Ionic strength  =  8.183e-004
-                       Mass of water (kg)  =  9.995e-001
-                 Total alkalinity (eq/kg)  =  1.217e-009
-                       Total CO2 (mol/kg)  =  1.361e+000
-                      Temperature (deg C)  =  25.00
-                           Pressure (atm)  = 65.06
-                  Electrical balance (eq)  = -1.216e-009
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  48
-                                  Total H  = 1.109547e+002
-                                  Total O  = 5.819739e+001
-
-----------------------------Distribution of species----------------------------
-
-                                               Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
-
-   H+             8.183e-004  7.934e-004    -3.087    -3.100    -0.013      0.00
-   OH-            1.363e-011  1.320e-011   -10.865   -10.880    -0.014     -3.87
-   H2O            5.551e+001  9.769e-001     1.744    -0.010     0.000     18.02
-C(-4)        0.000e+000
-   CH4            0.000e+000  0.000e+000  -120.592  -120.592     0.000     32.22
-C(4)         1.361e+000
-   CO2            1.360e+000  1.360e+000     0.134     0.134     0.000     30.41
-   HCO3-          8.183e-004  7.926e-004    -3.087    -3.101    -0.014     24.65
-   CO3-2          5.735e-011  5.048e-011   -10.241   -10.297    -0.055     -3.86
-H(0)         7.002e-040
-   H2             3.501e-040  3.502e-040   -39.456   -39.456     0.000     28.58
-O(0)         5.670e-014
-   O2             2.835e-014  2.836e-014   -13.547   -13.547     0.000     30.31
-
-------------------------------Saturation indices-------------------------------
-
-	Phase               SI   log IAP   log K(298 K,  65 atm)
-
-	CH4(g)         -117.81   -120.59   -2.78  CH4
-	CO2(g)            1.57      0.13   -1.44  CO2	 Pressure  64.9 atm, phi 0.655.
-	H2(g)           -36.35    -39.46   -3.10  H2
-	H2O(g)           -1.49     -0.01    1.48  H2O	 Pressure   0.1 atm, phi 0.217.
-	O2(g)           -10.61    -13.55   -2.93  O2
-
-
-Reaction step 16.
-
-Using solution 1.	
-Using gas phase 1.	
-Using reaction 1.	
-
-Reaction 1.	
-
-	 1.000e+000 moles of the following reaction have been added:
-
-	                 Relative
-	Reactant            moles
-
-	CO2                  1.00000
-
-	                 Relative
-	Element             moles
-	C                    1.00000
-	O                    2.00000
-
------------------------------------Gas phase-----------------------------------
-
-Total pressure: 65.04      atmospheres          (Peng-Robinson calculation)
-    Gas volume:  1.00e+000 liters
-  Molar volume:  7.31e-002 liters/mole
-   P * Vm / RT:  0.19439  (Compressibility Factor Z) 
-
-                                                        Moles in gas
-                                            ----------------------------------
-Component         log P           P    phi     Initial       Final       Delta
-
-CO2(g)             1.81  6.488e+001  0.654  1.264e+001  1.364e+001  1.002e+000
-H2O(g)            -0.79  1.609e-001  0.200  2.884e-002  3.383e-002  4.986e-003
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	C                1.359e+000  1.358e+000
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   3.101      Charge balance
-                                       pe  =  15.022      Adjusted to redox equilibrium
-       Specific Conductance (uS/cm, 25 oC) = 316
-                          Density (g/cm3)  =   1.01770
-                               Volume (L)  =   1.10616
-                        Activity of water  =   0.977
-                           Ionic strength  =  8.178e-004
-                       Mass of water (kg)  =  9.994e-001
-                 Total alkalinity (eq/kg)  =  1.217e-009
-                       Total CO2 (mol/kg)  =  1.359e+000
-                      Temperature (deg C)  =  25.00
-                           Pressure (atm)  = 65.04
-                  Electrical balance (eq)  = -1.216e-009
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  48
-                                  Total H  = 1.109448e+002
-                                  Total O  = 5.818879e+001
-
-----------------------------Distribution of species----------------------------
-
-                                               Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
-
-   H+             8.178e-004  7.929e-004    -3.087    -3.101    -0.013      0.00
-   OH-            1.364e-011  1.320e-011   -10.865   -10.879    -0.014     -3.87
-   H2O            5.551e+001  9.769e-001     1.744    -0.010     0.000     18.02
-C(-4)        0.000e+000
-   CH4            0.000e+000  0.000e+000  -120.483  -120.483     0.000     32.22
-C(4)         1.359e+000
-   CO2            1.358e+000  1.358e+000     0.133     0.133     0.000     30.41
-   HCO3-          8.178e-004  7.922e-004    -3.087    -3.101    -0.014     24.65
-   CO3-2          5.734e-011  5.048e-011   -10.242   -10.297    -0.055     -3.86
-H(0)         7.458e-040
-   H2             3.729e-040  3.730e-040   -39.428   -39.428     0.000     28.58
-O(0)         4.998e-014
-   O2             2.499e-014  2.500e-014   -13.602   -13.602     0.000     30.31
-
-------------------------------Saturation indices-------------------------------
-
-	Phase               SI   log IAP   log K(298 K,  65 atm)
-
-	CH4(g)         -117.71   -120.48   -2.78  CH4
-	CO2(g)            1.57      0.13   -1.44  CO2	 Pressure  64.9 atm, phi 0.654.
-	H2(g)           -36.33    -39.43   -3.10  H2
-	H2O(g)           -1.49     -0.01    1.48  H2O	 Pressure   0.2 atm, phi 0.200.
-	O2(g)           -10.67    -13.60   -2.93  O2
-
-
-Reaction step 17.
-
-Using solution 1.	
-Using gas phase 1.	
-Using reaction 1.	
-
-Reaction 1.	
-
-	 1.000e+000 moles of the following reaction have been added:
-
-	                 Relative
-	Reactant            moles
-
-	CO2                  1.00000
-
-	                 Relative
-	Element             moles
-	C                    1.00000
-	O                    2.00000
-
------------------------------------Gas phase-----------------------------------
-
-Total pressure: 65.02      atmospheres          (Peng-Robinson calculation)
-    Gas volume:  1.00e+000 liters
-  Molar volume:  6.81e-002 liters/mole
-   P * Vm / RT:  0.18101  (Compressibility Factor Z) 
-
-                                                        Moles in gas
-                                            ----------------------------------
-Component         log P           P    phi     Initial       Final       Delta
-
-CO2(g)             1.81  6.485e+001  0.654  1.364e+001  1.464e+001  1.001e+000
-H2O(g)            -0.76  1.744e-001  0.184  3.383e-002  3.939e-002  5.562e-003
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	C                1.358e+000  1.357e+000
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   3.101      Charge balance
-                                       pe  =  15.042      Adjusted to redox equilibrium
-       Specific Conductance (uS/cm, 25 oC) = 316
-                          Density (g/cm3)  =   1.01768
-                               Volume (L)  =   1.10598
-                        Activity of water  =   0.977
-                           Ionic strength  =  8.176e-004
-                       Mass of water (kg)  =  9.993e-001
-                 Total alkalinity (eq/kg)  =  1.217e-009
-                       Total CO2 (mol/kg)  =  1.358e+000
-                      Temperature (deg C)  =  25.00
-                           Pressure (atm)  = 65.02
-                  Electrical balance (eq)  = -1.216e-009
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  47
-                                  Total H  = 1.109337e+002
-                                  Total O  = 5.818137e+001
-
-----------------------------Distribution of species----------------------------
-
-                                               Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
-
-   H+             8.176e-004  7.927e-004    -3.087    -3.101    -0.013      0.00
-   OH-            1.364e-011  1.321e-011   -10.865   -10.879    -0.014     -3.87
-   H2O            5.551e+001  9.769e-001     1.744    -0.010     0.000     18.02
-C(-4)        0.000e+000
-   CH4            0.000e+000  0.000e+000  -120.645  -120.645     0.000     32.22
-C(4)         1.358e+000
-   CO2            1.357e+000  1.358e+000     0.133     0.133     0.000     30.41
-   HCO3-          8.176e-004  7.919e-004    -3.087    -3.101    -0.014     24.65
-   CO3-2          5.734e-011  5.048e-011   -10.242   -10.297    -0.055     -3.86
-H(0)         6.794e-040
-   H2             3.397e-040  3.397e-040   -39.469   -39.469     0.000     28.58
-O(0)         6.024e-014
-   O2             3.012e-014  3.013e-014   -13.521   -13.521     0.000     30.31
-
-------------------------------Saturation indices-------------------------------
-
-	Phase               SI   log IAP   log K(298 K,  65 atm)
-
-	CH4(g)         -117.87   -120.65   -2.78  CH4
-	CO2(g)            1.57      0.13   -1.44  CO2	 Pressure  64.8 atm, phi 0.654.
-	H2(g)           -36.37    -39.47   -3.10  H2
-	H2O(g)           -1.49     -0.01    1.48  H2O	 Pressure   0.2 atm, phi 0.184.
-	O2(g)           -10.59    -13.52   -2.93  O2
-
-
-Reaction step 18.
-
-Using solution 1.	
-Using gas phase 1.	
-Using reaction 1.	
-
-Reaction 1.	
-
-	 1.000e+000 moles of the following reaction have been added:
-
-	                 Relative
-	Reactant            moles
-
-	CO2                  1.00000
-
-	                 Relative
-	Element             moles
-	C                    1.00000
-	O                    2.00000
-
------------------------------------Gas phase-----------------------------------
-
-Total pressure: 70.67      atmospheres          (Peng-Robinson calculation)
-    Gas volume:  1.00e+000 liters
-  Molar volume:  6.38e-002 liters/mole
-   P * Vm / RT:  0.18425  (Compressibility Factor Z) 
-
-                                                        Moles in gas
-                                            ----------------------------------
-Component         log P           P    phi     Initial       Final       Delta
-
-CO2(g)             1.85  7.047e+001  0.611  1.464e+001  1.563e+001  9.891e-001
-H2O(g)            -0.69  2.037e-001  0.159  3.939e-002  4.519e-002  5.794e-003
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	C                1.369e+000  1.368e+000
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   3.098      Charge balance
-                                       pe  =  15.016      Adjusted to redox equilibrium
-       Specific Conductance (uS/cm, 25 oC) = 318
-                          Density (g/cm3)  =   1.01805
-                               Volume (L)  =   1.10647
-                        Activity of water  =   0.977
-                           Ionic strength  =  8.231e-004
-                       Mass of water (kg)  =  9.992e-001
-                 Total alkalinity (eq/kg)  =  1.217e-009
-                       Total CO2 (mol/kg)  =  1.369e+000
-                      Temperature (deg C)  =  25.00
-                           Pressure (atm)  = 70.67
-                  Electrical balance (eq)  = -1.216e-009
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  56
-                                  Total H  = 1.109221e+002
-                                  Total O  = 5.819732e+001
-
-----------------------------Distribution of species----------------------------
-
-                                               Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
-
-   H+             8.231e-004  7.980e-004    -3.085    -3.098    -0.013      0.00
-   OH-            1.362e-011  1.318e-011   -10.866   -10.880    -0.014     -3.85
-   H2O            5.551e+001  9.767e-001     1.744    -0.010     0.000     18.01
-C(-4)        0.000e+000
-   CH4            0.000e+000  0.000e+000  -120.415  -120.415     0.000     32.22
-C(4)         1.369e+000
-   CO2            1.368e+000  1.369e+000     0.136     0.136     0.000     30.42
-   HCO3-          8.231e-004  7.972e-004    -3.085    -3.098    -0.014     24.66
-   CO3-2          5.773e-011  5.081e-011   -10.239   -10.294    -0.056     -3.81
-H(0)         7.707e-040
-   H2             3.853e-040  3.854e-040   -39.414   -39.414     0.000     28.57
-O(0)         4.624e-014
-   O2             2.312e-014  2.313e-014   -13.636   -13.636     0.000     30.30
-
-------------------------------Saturation indices-------------------------------
-
-	Phase               SI   log IAP   log K(298 K,  71 atm)
-
-	CH4(g)         -117.64   -120.41   -2.77  CH4
-	CO2(g)            1.57      0.14   -1.43  CO2	 Pressure  70.5 atm, phi 0.611.
-	H2(g)           -36.31    -39.41   -3.10  H2
-	H2O(g)           -1.49     -0.01    1.48  H2O	 Pressure   0.2 atm, phi 0.159.
-	O2(g)           -10.70    -13.64   -2.94  O2
-
-
-Reaction step 19.
-
-Using solution 1.	
-Using gas phase 1.	
-Using reaction 1.	
-
-Reaction 1.	
-
-	 1.000e+000 moles of the following reaction have been added:
-
-	                 Relative
-	Reactant            moles
-
-	CO2                  1.00000
-
-	                 Relative
-	Element             moles
-	C                    1.00000
-	O                    2.00000
-
------------------------------------Gas phase-----------------------------------
-
-Total pressure: 80.58      atmospheres          (Peng-Robinson calculation)
-    Gas volume:  1.00e+000 liters
-  Molar volume:  6.00e-002 liters/mole
-   P * Vm / RT:  0.19762  (Compressibility Factor Z) 
-
-                                                        Moles in gas
-                                            ----------------------------------
-Component         log P           P    phi     Initial       Final       Delta
-
-CO2(g)             1.90  8.033e+001  0.550  1.563e+001  1.661e+001  9.827e-001
-H2O(g)            -0.61  2.480e-001  0.131  4.519e-002  5.130e-002  6.116e-003
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	C                1.387e+000  1.385e+000
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   3.093      Charge balance
-                                       pe  =  15.038      Adjusted to redox equilibrium
-       Specific Conductance (uS/cm, 25 oC) = 321
-                          Density (g/cm3)  =   1.01867
-                               Volume (L)  =   1.10727
-                        Activity of water  =   0.976
-                           Ionic strength  =  8.324e-004
-                       Mass of water (kg)  =  9.991e-001
-                 Total alkalinity (eq/kg)  =  1.217e-009
-                       Total CO2 (mol/kg)  =  1.387e+000
-                      Temperature (deg C)  =  25.00
-                           Pressure (atm)  = 80.58
-                  Electrical balance (eq)  = -1.216e-009
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  58
-                                  Total H  = 1.109098e+002
-                                  Total O  = 5.822575e+001
-
-----------------------------Distribution of species----------------------------
-
-                                               Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
-
-   H+             8.324e-004  8.069e-004    -3.080    -3.093    -0.014      0.00
-   OH-            1.359e-011  1.315e-011   -10.867   -10.881    -0.014     -3.82
-   H2O            5.551e+001  9.764e-001     1.744    -0.010     0.000     18.00
-C(-4)        0.000e+000
-   CH4            0.000e+000  0.000e+000  -120.553  -120.553     0.000     32.22
-C(4)         1.387e+000
-   CO2            1.386e+000  1.386e+000     0.142     0.142     0.000     30.44
-   HCO3-          8.324e-004  8.061e-004    -3.080    -3.094    -0.014     24.67
-   CO3-2          5.843e-011  5.138e-011   -10.233   -10.289    -0.056     -3.73
-H(0)         7.039e-040
-   H2             3.519e-040  3.520e-040   -39.454   -39.453     0.000     28.57
-O(0)         5.426e-014
-   O2             2.713e-014  2.714e-014   -13.567   -13.566     0.000     30.28
-
-------------------------------Saturation indices-------------------------------
-
-	Phase               SI   log IAP   log K(298 K,  81 atm)
-
-	CH4(g)         -117.79   -120.55   -2.76  CH4
-	CO2(g)            1.57      0.14   -1.43  CO2	 Pressure  80.3 atm, phi 0.550.
-	H2(g)           -36.35    -39.45   -3.10  H2
-	H2O(g)           -1.49     -0.01    1.48  H2O	 Pressure   0.2 atm, phi 0.131.
-	O2(g)           -10.62    -13.57   -2.94  O2
-
-
-Reaction step 20.
-
-Using solution 1.	
-Using gas phase 1.	
-Using reaction 1.	
-
-Reaction 1.	
-
-	 1.000e+000 moles of the following reaction have been added:
-
-	                 Relative
-	Reactant            moles
-
-	CO2                  1.00000
-
-	                 Relative
-	Element             moles
-	C                    1.00000
-	O                    2.00000
-
------------------------------------Gas phase-----------------------------------
-
-Total pressure: 94.97      atmospheres          (Peng-Robinson calculation)
-    Gas volume:  1.00e+000 liters
-  Molar volume:  5.67e-002 liters/mole
-   P * Vm / RT:  0.21993  (Compressibility Factor Z) 
-
-                                                        Moles in gas
-                                            ----------------------------------
-Component         log P           P    phi     Initial       Final       Delta
-
-CO2(g)             1.98  9.466e+001  0.483  1.661e+001  1.759e+001  9.774e-001
-H2O(g)            -0.51  3.106e-001  0.106  5.130e-002  5.772e-002  6.422e-003
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	C                1.409e+000  1.408e+000
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   3.087      Charge balance
-                                       pe  =  15.054      Adjusted to redox equilibrium
-       Specific Conductance (uS/cm, 25 oC) = 326
-                          Density (g/cm3)  =   1.01954
-                               Volume (L)  =   1.10827
-                        Activity of water  =   0.976
-                           Ionic strength  =  8.451e-004
-                       Mass of water (kg)  =  9.989e-001
-                 Total alkalinity (eq/kg)  =  1.218e-009
-                       Total CO2 (mol/kg)  =  1.409e+000
-                      Temperature (deg C)  =  25.00
-                           Pressure (atm)  = 94.97
-                  Electrical balance (eq)  = -1.217e-009
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  63
-                                  Total H  = 1.108970e+002
-                                  Total O  = 5.826447e+001
-
-----------------------------Distribution of species----------------------------
-
-                                               Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
-
-   H+             8.451e-004  8.190e-004    -3.073    -3.087    -0.014      0.00
-   OH-            1.355e-011  1.311e-011   -10.868   -10.882    -0.014     -3.77
-   H2O            5.551e+001  9.760e-001     1.744    -0.011     0.000     17.99
-C(-4)        0.000e+000
-   CH4            0.000e+000  0.000e+000  -120.629  -120.629     0.000     32.22
-C(4)         1.409e+000
-   CO2            1.409e+000  1.409e+000     0.149     0.149     0.000     30.47
-   HCO3-          8.451e-004  8.182e-004    -3.073    -3.087    -0.014     24.68
-   CO3-2          5.944e-011  5.223e-011   -10.226   -10.282    -0.056     -3.62
-H(0)         6.635e-040
-   H2             3.317e-040  3.318e-040   -39.479   -39.479     0.000     28.56
-O(0)         5.921e-014
-   O2             2.960e-014  2.961e-014   -13.529   -13.529     0.000     30.26
-
-------------------------------Saturation indices-------------------------------
-
-	Phase               SI   log IAP   log K(298 K,  95 atm)
-
-	CH4(g)         -117.88   -120.63   -2.75  CH4
-	CO2(g)            1.57      0.15   -1.42  CO2	 Pressure  94.7 atm, phi 0.483.
-	H2(g)           -36.38    -39.48   -3.10  H2
-	H2O(g)           -1.48     -0.01    1.47  H2O	 Pressure   0.3 atm, phi 0.106.
-	O2(g)           -10.58    -13.53   -2.95  O2
-
-
-Reaction step 21.
-
-Using solution 1.	
-Using gas phase 1.	
-Using reaction 1.	
-
-Reaction 1.	
-
-	 1.000e+000 moles of the following reaction have been added:
-
-	                 Relative
-	Reactant            moles
-
-	CO2                  1.00000
-
-	                 Relative
-	Element             moles
-	C                    1.00000
-	O                    2.00000
-
------------------------------------Gas phase-----------------------------------
-
-Total pressure: 114.89      atmospheres          (Peng-Robinson calculation)
-    Gas volume:  1.00e+000 liters
-  Molar volume:  5.37e-002 liters/mole
-   P * Vm / RT:  0.25209  (Compressibility Factor Z) 
-
-                                                        Moles in gas
-                                            ----------------------------------
-Component         log P           P    phi     Initial       Final       Delta
-
-CO2(g)             2.06  1.145e+002  0.417  1.759e+001  1.856e+001  9.719e-001
-H2O(g)            -0.40  3.970e-001  0.084  5.772e-002  6.438e-002  6.653e-003
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	C                1.438e+000  1.436e+000
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   3.078      Charge balance
-                                       pe  =  15.072      Adjusted to redox equilibrium
-       Specific Conductance (uS/cm, 25 oC) = 333
-                          Density (g/cm3)  =   1.02070
-                               Volume (L)  =   1.10947
-                        Activity of water  =   0.976
-                           Ionic strength  =  8.619e-004
-                       Mass of water (kg)  =  9.988e-001
-                 Total alkalinity (eq/kg)  =  1.219e-009
-                       Total CO2 (mol/kg)  =  1.438e+000
-                      Temperature (deg C)  =  25.00
-                           Pressure (atm)  = 114.89
-                  Electrical balance (eq)  = -1.217e-009
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  78
-                                  Total H  = 1.108837e+002
-                                  Total O  = 5.831412e+001
-
-----------------------------Distribution of species----------------------------
-
-                                               Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
-
-   H+             8.619e-004  8.351e-004    -3.065    -3.078    -0.014      0.00
-   OH-            1.352e-011  1.308e-011   -10.869   -10.883    -0.014     -3.70
-   H2O            5.551e+001  9.755e-001     1.744    -0.011     0.000     17.98
-C(-4)        0.000e+000
-   CH4            0.000e+000  0.000e+000  -120.710  -120.710     0.000     32.22
-C(4)         1.438e+000
-   CO2            1.437e+000  1.437e+000     0.157     0.158     0.000     30.52
-   HCO3-          8.619e-004  8.342e-004    -3.065    -3.079    -0.014     24.70
-   CO3-2          6.085e-011  5.341e-011   -10.216   -10.272    -0.057     -3.46
-H(0)         6.200e-040
-   H2             3.100e-040  3.100e-040   -39.509   -39.509     0.000     28.55
-O(0)         6.497e-014
-   O2             3.249e-014  3.249e-014   -13.488   -13.488     0.000     30.24
-
-------------------------------Saturation indices-------------------------------
-
-	Phase               SI   log IAP   log K(298 K, 115 atm)
-
-	CH4(g)         -117.98   -120.71   -2.73  CH4
-	CO2(g)            1.57      0.16   -1.42  CO2	 Pressure 114.5 atm, phi 0.417.
-	H2(g)           -36.41    -39.51   -3.10  H2
-	H2O(g)           -1.48     -0.01    1.47  H2O	 Pressure   0.4 atm, phi 0.084.
-	O2(g)           -10.52    -13.49   -2.97  O2
-
-
-Reaction step 22.
-
-Using solution 1.	
-Using gas phase 1.	
-Using reaction 1.	
-
-Reaction 1.	
-
-	 1.000e+000 moles of the following reaction have been added:
-
-	                 Relative
-	Reactant            moles
-
-	CO2                  1.00000
-
-	                 Relative
-	Element             moles
-	C                    1.00000
-	O                    2.00000
-
------------------------------------Gas phase-----------------------------------
-
-Total pressure: 141.57      atmospheres          (Peng-Robinson calculation)
-    Gas volume:  1.00e+000 liters
-  Molar volume:  5.10e-002 liters/mole
-   P * Vm / RT:  0.29521  (Compressibility Factor Z) 
-
-                                                        Moles in gas
-                                            ----------------------------------
-Component         log P           P    phi     Initial       Final       Delta
-
-CO2(g)             2.15  1.411e+002  0.359  1.856e+001  1.953e+001  9.660e-001
-H2O(g)            -0.29  5.140e-001  0.066  6.438e-002  7.117e-002  6.790e-003
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	C                1.472e+000  1.470e+000
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   3.068      Charge balance
-                                       pe  =  15.058      Adjusted to redox equilibrium
-       Specific Conductance (uS/cm, 25 oC) = 341
-                          Density (g/cm3)  =   1.02219
-                               Volume (L)  =   1.11082
-                        Activity of water  =   0.975
-                           Ionic strength  =  8.835e-004
-                       Mass of water (kg)  =  9.987e-001
-                 Total alkalinity (eq/kg)  =  1.219e-009
-                       Total CO2 (mol/kg)  =  1.472e+000
-                      Temperature (deg C)  =  25.00
-                           Pressure (atm)  = 141.57
-                  Electrical balance (eq)  = -1.217e-009
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  90
-                                  Total H  = 1.108701e+002
-                                  Total O  = 5.837529e+001
-
-----------------------------Distribution of species----------------------------
-
-                                               Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
-
-   H+             8.835e-004  8.558e-004    -3.054    -3.068    -0.014      0.00
-   OH-            1.350e-011  1.305e-011   -10.870   -10.884    -0.015     -3.60
-   H2O            5.551e+001  9.750e-001     1.744    -0.011     0.000     17.96
-C(-4)        0.000e+000
-   CH4            0.000e+000  0.000e+000  -120.520  -120.519     0.000     32.22
-C(4)         1.472e+000
-   CO2            1.471e+000  1.471e+000     0.168     0.168     0.000     30.58
-   HCO3-          8.835e-004  8.549e-004    -3.054    -3.068    -0.014     24.73
-   CO3-2          6.276e-011  5.502e-011   -10.202   -10.260    -0.057     -3.25
-H(0)         6.734e-040
-   H2             3.367e-040  3.368e-040   -39.473   -39.473     0.000     28.54
-O(0)         5.201e-014
-   O2             2.600e-014  2.601e-014   -13.585   -13.585     0.000     30.20
-
-------------------------------Saturation indices-------------------------------
-
-	Phase               SI   log IAP   log K(298 K, 142 atm)
-
-	CH4(g)         -117.82   -120.52   -2.70  CH4
-	CO2(g)            1.58      0.17   -1.41  CO2	 Pressure 141.1 atm, phi 0.359.
-	H2(g)           -36.37    -39.47   -3.10  H2
-	H2O(g)           -1.47     -0.01    1.46  H2O	 Pressure   0.5 atm, phi 0.066.
-	O2(g)           -10.60    -13.58   -2.98  O2
-
-
-Reaction step 23.
-
-WARNING: Numerical method failed, switching to numerical derivatives.
-WARNING: Maximum iterations exceeded, 100
-
-WARNING: Numerical method failed with this set of convergence parameters.
-
-WARNING: Trying smaller step size, pe step size 10, 5 ... 
-
-Using solution 1.	
-Using gas phase 1.	
-Using reaction 1.	
-
-Reaction 1.	
-
-	 1.000e+000 moles of the following reaction have been added:
-
-	                 Relative
-	Reactant            moles
-
-	CO2                  1.00000
-
-	                 Relative
-	Element             moles
-	C                    1.00000
-	O                    2.00000
-
------------------------------------Gas phase-----------------------------------
-
-Total pressure: 176.48      atmospheres          (Peng-Robinson calculation)
-    Gas volume:  1.00e+000 liters
-  Molar volume:  4.86e-002 liters/mole
-   P * Vm / RT:  0.35071  (Compressibility Factor Z) 
-
-                                                        Moles in gas
-                                            ----------------------------------
-Component         log P           P    phi     Initial       Final       Delta
-
-CO2(g)             2.25  1.758e+002  0.309  1.953e+001  2.049e+001  9.600e-001
-H2O(g)            -0.17  6.691e-001  0.052  7.117e-002  7.798e-002  6.812e-003
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	C                1.512e+000  1.510e+000
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   3.055      Charge balance
-                                       pe  =  16.266      Adjusted to redox equilibrium
-       Specific Conductance (uS/cm, 25 oC) = 351
-                          Density (g/cm3)  =   1.02408
-                               Volume (L)  =   1.11229
-                        Activity of water  =   0.974
-                           Ionic strength  =  9.109e-004
-                       Mass of water (kg)  =  9.986e-001
-                 Total alkalinity (eq/kg)  =  1.219e-009
-                       Total CO2 (mol/kg)  =  1.512e+000
-                      Temperature (deg C)  =  25.00
-                           Pressure (atm)  = 176.48
-                  Electrical balance (eq)  = -1.217e-009
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  10
-                                  Total H  = 1.108565e+002
-                                  Total O  = 5.844853e+001
-
-----------------------------Distribution of species----------------------------
-
-                                               Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
-
-   H+             9.109e-004  8.820e-004    -3.041    -3.055    -0.014      0.00
-   OH-            1.349e-011  1.304e-011   -10.870   -10.885    -0.015     -3.48
-   H2O            5.551e+001  9.743e-001     1.744    -0.011     0.000     17.93
-C(-4)        0.000e+000
-   CH4            0.000e+000  0.000e+000  -130.090  -130.090     0.000     32.22
-C(4)         1.512e+000
-   CO2            1.511e+000  1.512e+000     0.179     0.179     0.000     30.65
-   HCO3-          9.109e-004  8.811e-004    -3.041    -3.055    -0.014     24.76
-   CO3-2          6.532e-011  5.716e-011   -10.185   -10.243    -0.058     -2.98
-H(0)         0.000e+000
-   H2             0.000e+000  0.000e+000   -41.880   -41.880     0.000     28.53
-O(0)         3.155e-009
-   O2             1.577e-009  1.578e-009    -8.802    -8.802     0.000     30.15
-
-------------------------------Saturation indices-------------------------------
-
-	Phase               SI   log IAP   log K(298 K, 176 atm)
-
-	CH4(g)         -127.42   -130.09   -2.67  CH4
-	CO2(g)            1.57      0.18   -1.40  CO2	 Pressure 175.8 atm, phi 0.309.
-	H2(g)           -38.78    -41.88   -3.10  H2
-	H2O(g)           -1.46     -0.01    1.45  H2O	 Pressure   0.7 atm, phi 0.052.
-	O2(g)            -5.80     -8.80   -3.00  O2
-
-
-Reaction step 24.
-
-Using solution 1.	
-Using gas phase 1.	
-Using reaction 1.	
-
-Reaction 1.	
-
-	 1.000e+000 moles of the following reaction have been added:
-
-	                 Relative
-	Reactant            moles
-
-	CO2                  1.00000
-
-	                 Relative
-	Element             moles
-	C                    1.00000
-	O                    2.00000
-
------------------------------------Gas phase-----------------------------------
-
-Total pressure: 221.42      atmospheres          (Peng-Robinson calculation)
-    Gas volume:  1.00e+000 liters
-  Molar volume:  4.65e-002 liters/mole
-   P * Vm / RT:  0.42038  (Compressibility Factor Z) 
-
-                                                        Moles in gas
-                                            ----------------------------------
-Component         log P           P    phi     Initial       Final       Delta
-
-CO2(g)             2.34  2.206e+002  0.269  2.049e+001  2.144e+001  9.538e-001
-H2O(g)            -0.06  8.709e-001  0.041  7.798e-002  8.468e-002  6.698e-003
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	C                1.559e+000  1.556e+000
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   3.039      Charge balance
-                                       pe  =  16.281      Adjusted to redox equilibrium
-       Specific Conductance (uS/cm, 25 oC) = 365
-                          Density (g/cm3)  =   1.02642
-                               Volume (L)  =   1.11382
-                        Activity of water  =   0.973
-                           Ionic strength  =  9.454e-004
-                       Mass of water (kg)  =  9.985e-001
-                 Total alkalinity (eq/kg)  =  1.219e-009
-                       Total CO2 (mol/kg)  =  1.559e+000
-                      Temperature (deg C)  =  25.00
-                           Pressure (atm)  = 221.42
-                  Electrical balance (eq)  = -1.217e-009
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  19
-                                  Total H  = 1.108431e+002
-                                  Total O  = 5.853427e+001
-
-----------------------------Distribution of species----------------------------
-
-                                               Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
-
-   H+             9.454e-004  9.150e-004    -3.024    -3.039    -0.014      0.00
-   OH-            1.350e-011  1.304e-011   -10.870   -10.885    -0.015     -3.34
-   H2O            5.551e+001  9.735e-001     1.744    -0.012     0.000     17.89
-C(-4)        0.000e+000
-   CH4            0.000e+000  0.000e+000  -130.098  -130.098     0.000     32.22
-C(4)         1.559e+000
-   CO2            1.558e+000  1.558e+000     0.193     0.193     0.000     30.75
-   HCO3-          9.454e-004  9.139e-004    -3.024    -3.039    -0.015     24.81
-   CO3-2          6.870e-011  5.999e-011   -10.163   -10.222    -0.059     -2.65
-H(0)         0.000e+000
-   H2             0.000e+000  0.000e+000   -41.901   -41.901     0.000     28.51
-O(0)         3.155e-009
-   O2             1.578e-009  1.578e-009    -8.802    -8.802     0.000     30.09
-
-------------------------------Saturation indices-------------------------------
-
-	Phase               SI   log IAP   log K(298 K, 221 atm)
-
-	CH4(g)         -127.48   -130.10   -2.62  CH4
-	CO2(g)            1.57      0.19   -1.38  CO2	 Pressure 220.6 atm, phi 0.269.
-	H2(g)           -38.80    -41.90   -3.10  H2
-	H2O(g)           -1.44     -0.01    1.43  H2O	 Pressure   0.9 atm, phi 0.041.
-	O2(g)            -5.77     -8.80   -3.03  O2
-
-
-Reaction step 25.
-
-Using solution 1.	
-Using gas phase 1.	
-Using reaction 1.	
-
-Reaction 1.	
-
-	 1.000e+000 moles of the following reaction have been added:
-
-	                 Relative
-	Reactant            moles
-
-	CO2                  1.00000
-
-	                 Relative
-	Element             moles
-	C                    1.00000
-	O                    2.00000
-
------------------------------------Gas phase-----------------------------------
-
-Total pressure: 278.60      atmospheres          (Peng-Robinson calculation)
-    Gas volume:  1.00e+000 liters
-  Molar volume:  4.45e-002 liters/mole
-   P * Vm / RT:  0.50649  (Compressibility Factor Z) 
-
-                                                        Moles in gas
-                                            ----------------------------------
-Component         log P           P    phi     Initial       Final       Delta
-
-CO2(g)             2.44  2.775e+002  0.238  2.144e+001  2.239e+001  9.476e-001
-H2O(g)             0.05  1.129e+000  0.033  8.468e-002  9.110e-002  6.422e-003
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	C                1.611e+000  1.609e+000
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   3.019      Charge balance
-                                       pe  =  16.299      Adjusted to redox equilibrium
-       Specific Conductance (uS/cm, 25 oC) = 381
-                          Density (g/cm3)  =   1.02928
-                               Volume (L)  =   1.11534
-                        Activity of water  =   0.973
-                           Ionic strength  =  9.887e-004
-                       Mass of water (kg)  =  9.983e-001
-                 Total alkalinity (eq/kg)  =  1.219e-009
-                       Total CO2 (mol/kg)  =  1.611e+000
-                      Temperature (deg C)  =  25.00
-                           Pressure (atm)  = 278.60
-                  Electrical balance (eq)  = -1.217e-009
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  21
-                                  Total H  = 1.108302e+002
-                                  Total O  = 5.863266e+001
-
-----------------------------Distribution of species----------------------------
-
-                                               Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
-
-   H+             9.887e-004  9.562e-004    -3.005    -3.019    -0.014      0.00
-   OH-            1.353e-011  1.306e-011   -10.869   -10.884    -0.015     -3.15
-   H2O            5.551e+001  9.726e-001     1.744    -0.012     0.000     17.85
-C(-4)        0.000e+000
-   CH4            0.000e+000  0.000e+000  -130.110  -130.110     0.000     32.22
-C(4)         1.611e+000
-   CO2            1.610e+000  1.611e+000     0.207     0.207     0.000     30.86
-   HCO3-          9.887e-004  9.551e-004    -3.005    -3.020    -0.015     24.86
-   CO3-2          7.313e-011  6.370e-011   -10.136   -10.196    -0.060     -2.24
-H(0)         0.000e+000
-   H2             0.000e+000  0.000e+000   -41.928   -41.928     0.000     28.48
-O(0)         3.155e-009
-   O2             1.578e-009  1.578e-009    -8.802    -8.802     0.000     30.02
-
-------------------------------Saturation indices-------------------------------
-
-	Phase               SI   log IAP   log K(298 K, 279 atm)
-
-	CH4(g)         -127.54   -130.11   -2.57  CH4
-	CO2(g)            1.57      0.21   -1.36  CO2	 Pressure 277.5 atm, phi 0.238.
-	H2(g)           -38.83    -41.93   -3.10  H2
-	H2O(g)           -1.43     -0.01    1.41  H2O	 Pressure   1.1 atm, phi 0.033.
-	O2(g)            -5.73     -8.80   -3.07  O2
-
-
-Reaction step 26.
-
-Using solution 1.	
-Using gas phase 1.	
-Using reaction 1.	
-
-Reaction 1.	
-
-	 1.000e+000 moles of the following reaction have been added:
-
-	                 Relative
-	Reactant            moles
-
-	CO2                  1.00000
-
-	                 Relative
-	Element             moles
-	C                    1.00000
-	O                    2.00000
-
------------------------------------Gas phase-----------------------------------
-
-Total pressure: 350.78      atmospheres          (Peng-Robinson calculation)
-    Gas volume:  1.00e+000 liters
-  Molar volume:  4.27e-002 liters/mole
-   P * Vm / RT:  0.61193  (Compressibility Factor Z) 
-
-                                                        Moles in gas
-                                            ----------------------------------
-Component         log P           P    phi     Initial       Final       Delta
-
-CO2(g)             2.54  3.493e+002  0.215  2.239e+001  2.333e+001  9.416e-001
-H2O(g)             0.16  1.453e+000  0.027  9.110e-002  9.706e-002  5.959e-003
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	C                1.670e+000  1.667e+000
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   2.997      Charge balance
-                                       pe  =  16.320      Adjusted to redox equilibrium
-       Specific Conductance (uS/cm, 25 oC) = 402
-                          Density (g/cm3)  =   1.03276
-                               Volume (L)  =   1.11674
-                        Activity of water  =   0.972
-                           Ionic strength  =  1.043e-003
-                       Mass of water (kg)  =  9.982e-001
-                 Total alkalinity (eq/kg)  =  1.219e-009
-                       Total CO2 (mol/kg)  =  1.670e+000
-                      Temperature (deg C)  =  25.00
-                           Pressure (atm)  = 350.78
-                  Electrical balance (eq)  = -1.217e-009
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  18
-                                  Total H  = 1.108183e+002
-                                  Total O  = 5.874341e+001
-
-----------------------------Distribution of species----------------------------
-
-                                               Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
-
-   H+             1.043e-003  1.008e-003    -2.982    -2.997    -0.015      0.00
-   OH-            1.360e-011  1.312e-011   -10.866   -10.882    -0.016     -2.93
-   H2O            5.551e+001  9.716e-001     1.744    -0.013     0.000     17.79
-C(-4)        0.000e+000
-   CH4            0.000e+000  0.000e+000  -130.127  -130.127     0.000     32.22
-C(4)         1.670e+000
-   CO2            1.669e+000  1.669e+000     0.222     0.223     0.000     31.00
-   HCO3-          1.043e-003  1.007e-003    -2.982    -2.997    -0.015     24.93
-   CO3-2          7.896e-011  6.857e-011   -10.103   -10.164    -0.061     -1.73
-H(0)         0.000e+000
-   H2             0.000e+000  0.000e+000   -41.961   -41.961     0.000     28.46
-O(0)         3.156e-009
-   O2             1.578e-009  1.578e-009    -8.802    -8.802     0.000     29.93
-
-------------------------------Saturation indices-------------------------------
-
-	Phase               SI   log IAP   log K(298 K, 351 atm)
-
-	CH4(g)         -127.63   -130.13   -2.50  CH4
-	CO2(g)            1.56      0.22   -1.34  CO2	 Pressure 349.3 atm, phi 0.215.
-	H2(g)           -38.86    -41.96   -3.10  H2
-	H2O(g)           -1.40     -0.01    1.39  H2O	 Pressure   1.5 atm, phi 0.027.
-	O2(g)            -5.69     -8.80   -3.11  O2
-
-
-Reaction step 27.
-
-Using solution 1.	
-Using gas phase 1.	
-Using reaction 1.	
-
-Reaction 1.	
-
-	 1.000e+000 moles of the following reaction have been added:
-
-	                 Relative
-	Reactant            moles
-
-	CO2                  1.00000
-
-	                 Relative
-	Element             moles
-	C                    1.00000
-	O                    2.00000
-
------------------------------------Gas phase-----------------------------------
-
-Total pressure: 441.56      atmospheres          (Peng-Robinson calculation)
-    Gas volume:  1.00e+000 liters
-  Molar volume:  4.10e-002 liters/mole
-   P * Vm / RT:  0.74053  (Compressibility Factor Z) 
-
-                                                        Moles in gas
-                                            ----------------------------------
-Component         log P           P    phi     Initial       Final       Delta
-
-CO2(g)             2.64  4.397e+002  0.199  2.333e+001  2.427e+001  9.364e-001
-H2O(g)             0.27  1.854e+000  0.023  9.706e-002  1.023e-001  5.280e-003
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	C                1.734e+000  1.731e+000
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   2.969      Charge balance
-                                       pe  =  16.346      Adjusted to redox equilibrium
-       Specific Conductance (uS/cm, 25 oC) = 428
-                          Density (g/cm3)  =   1.03693
-                               Volume (L)  =   1.11786
-                        Activity of water  =   0.971
-                           Ionic strength  =  1.111e-003
-                       Mass of water (kg)  =  9.981e-001
-                 Total alkalinity (eq/kg)  =  1.219e-009
-                       Total CO2 (mol/kg)  =  1.734e+000
-                      Temperature (deg C)  =  25.00
-                           Pressure (atm)  = 441.56
-                  Electrical balance (eq)  = -1.216e-009
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  25
-                                  Total H  = 1.108078e+002
-                                  Total O  = 5.886540e+001
-
-----------------------------Distribution of species----------------------------
-
-                                               Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
-
-   H+             1.111e-003  1.073e-003    -2.954    -2.969    -0.015      0.00
-   OH-            1.371e-011  1.321e-011   -10.863   -10.879    -0.016     -2.66
-   H2O            5.551e+001  9.705e-001     1.744    -0.013     0.000     17.73
-C(-4)        0.000e+000
-   CH4            0.000e+000  0.000e+000  -130.151  -130.151     0.000     32.22
-C(4)         1.734e+000
-   CO2            1.733e+000  1.733e+000     0.239     0.239     0.000     31.16
-   HCO3-          1.111e-003  1.072e-003    -2.954    -2.970    -0.016     25.01
-   CO3-2          8.667e-011  7.498e-011   -10.062   -10.125    -0.063     -1.13
-H(0)         0.000e+000
-   H2             0.000e+000  0.000e+000   -42.003   -42.002     0.000     28.42
-O(0)         3.156e-009
-   O2             1.578e-009  1.578e-009    -8.802    -8.802     0.000     29.83
-
-------------------------------Saturation indices-------------------------------
-
-	Phase               SI   log IAP   log K(298 K, 442 atm)
-
-	CH4(g)         -127.73   -130.15   -2.42  CH4
-	CO2(g)            1.55      0.24   -1.31  CO2	 Pressure 439.7 atm, phi 0.199.
-	H2(g)           -38.90    -42.00   -3.10  H2
-	H2O(g)           -1.38     -0.01    1.36  H2O	 Pressure   1.9 atm, phi 0.023.
-	O2(g)            -5.63     -8.80   -3.17  O2
-
-
-Reaction step 28.
-
-Using solution 1.	
-Using gas phase 1.	
-Using reaction 1.	
-
-Reaction 1.	
-
-	 1.000e+000 moles of the following reaction have been added:
-
-	                 Relative
-	Reactant            moles
-
-	CO2                  1.00000
-
-	                 Relative
-	Element             moles
-	C                    1.00000
-	O                    2.00000
-
------------------------------------Gas phase-----------------------------------
-
-Total pressure: 555.67      atmospheres          (Peng-Robinson calculation)
-    Gas volume:  1.00e+000 liters
-  Molar volume:  3.95e-002 liters/mole
-   P * Vm / RT:  0.89740  (Compressibility Factor Z) 
-
-                                                        Moles in gas
-                                            ----------------------------------
-Component         log P           P    phi     Initial       Final       Delta
-
-CO2(g)             2.74  5.533e+002  0.191  2.427e+001  2.520e+001  9.324e-001
-H2O(g)             0.37  2.342e+000  0.019  1.023e-001  1.067e-001  4.352e-003
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	C                1.802e+000  1.798e+000
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   2.937      Charge balance
-                                       pe  =  16.376      Adjusted to redox equilibrium
-       Specific Conductance (uS/cm, 25 oC) = 462
-                          Density (g/cm3)  =   1.04192
-                               Volume (L)  =   1.11847
-                        Activity of water  =   0.969
-                           Ionic strength  =  1.198e-003
-                       Mass of water (kg)  =  9.981e-001
-                 Total alkalinity (eq/kg)  =  1.218e-009
-                       Total CO2 (mol/kg)  =  1.802e+000
-                      Temperature (deg C)  =  25.00
-                           Pressure (atm)  = 555.67
-                  Electrical balance (eq)  = -1.216e-009
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  29
-                                  Total H  = 1.107991e+002
-                                  Total O  = 5.899627e+001
-
-----------------------------Distribution of species----------------------------
-
-                                               Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
-
-   H+             1.198e-003  1.156e-003    -2.921    -2.937    -0.016      0.00
-   OH-            1.387e-011  1.335e-011   -10.858   -10.875    -0.017     -2.34
-   H2O            5.551e+001  9.693e-001     1.744    -0.014     0.000     17.65
-C(-4)        0.000e+000
-   CH4            0.000e+000  0.000e+000  -130.184  -130.184     0.000     32.22
-C(4)         1.802e+000
-   CO2            1.801e+000  1.801e+000     0.255     0.256     0.000     31.35
-   HCO3-          1.198e-003  1.155e-003    -2.921    -2.938    -0.016     25.10
-   CO3-2          9.696e-011  8.351e-011   -10.013   -10.078    -0.065     -0.41
-H(0)         0.000e+000
-   H2             0.000e+000  0.000e+000   -42.055   -42.055     0.000     28.38
-O(0)         3.156e-009
-   O2             1.578e-009  1.579e-009    -8.802    -8.802     0.000     29.70
-
-------------------------------Saturation indices-------------------------------
-
-	Phase               SI   log IAP   log K(298 K, 556 atm)
-
-	CH4(g)         -127.87   -130.18   -2.32  CH4
-	CO2(g)            1.54      0.26   -1.28  CO2	 Pressure 553.3 atm, phi 0.191.
-	H2(g)           -38.95    -42.05   -3.10  H2
-	H2O(g)           -1.34     -0.01    1.33  H2O	 Pressure   2.3 atm, phi 0.019.
-	O2(g)            -5.56     -8.80   -3.24  O2
-
-
-------------------
-End of simulation.
-------------------
-
-------------------------------------
-Reading input data for simulation 2.
-------------------------------------
-
-	USE solution 1
-	USE gas_phase 1
-	USE reaction 1
-	REACTION_TEMPERATURE 2
-	 50
-	USER_GRAPH 2
-	 -headings 50C
-	END
------------------------------------------
-Beginning of batch-reaction calculations.
------------------------------------------
-
-Reaction step 1.
-
-WARNING: Element C is contained in gas CO2(g) (which has 0.0 mass),
-but is not in solution or other phases.
-Using solution 1.	
-Using gas phase 1.	
-Using temperature 2.	
-Using reaction 1.	
-
-Reaction 1.	
-
-	 0.000e+000 moles of the following reaction have been added:
-
-	                 Relative
-	Reactant            moles
-
-	CO2                  1.00000
-
-	                 Relative
-	Element             moles
-	C                    1.00000
-	O                    2.00000
-
------------------------------------Gas phase-----------------------------------
-
-Total pressure:  0.12      atmospheres          (Peng-Robinson calculation)
-    Gas volume:  1.00e+000 liters
-  Molar volume:  2.18e+002 liters/mole
-   P * Vm / RT:  0.99847  (Compressibility Factor Z) 
-
-                                                        Moles in gas
-                                            ----------------------------------
-Component         log P           P    phi     Initial       Final       Delta
-
-CO2(g)           -99.99  0.000e+000  1.000  0.000e+000  0.000e+000  0.000e+000
-H2O(g)            -0.92  1.216e-001  0.998  0.000e+000  4.591e-003  4.591e-003
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	Pure water     
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   6.632      Charge balance
-                                       pe  =   9.262      Adjusted to redox equilibrium
-       Specific Conductance (uS/cm, 50 oC) = 0
-                          Density (g/cm3)  =   0.98799
-                               Volume (L)  =   1.01207
-                        Activity of water  =   1.000
-                           Ionic strength  =  2.341e-007
-                       Mass of water (kg)  =  9.999e-001
-                 Total alkalinity (eq/kg)  =  1.217e-009
-                    Total carbon (mol/kg)  =  0.000e+000
-                       Total CO2 (mol/kg)  =  0.000e+000
-                      Temperature (deg C)  =  50.00
-                           Pressure (atm)  =  0.12
-                  Electrical balance (eq)  = -1.217e-009
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.26
-                               Iterations  =  17
-                                  Total H  = 1.110033e+002
-                                  Total O  = 5.550163e+001
-
-----------------------------Distribution of species----------------------------
-
-                                               Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
-
-   OH-            2.347e-007  2.346e-007    -6.629    -6.630    -0.000     -3.83
-   H+             2.335e-007  2.334e-007    -6.632    -6.632    -0.000      0.00
-   H2O            5.551e+001  1.000e+000     1.744    -0.000     0.000     18.23
-H(0)         1.838e-035
-   H2             9.189e-036  9.189e-036   -35.037   -35.037     0.000     28.59
-O(0)         2.744e-015
-   O2             1.372e-015  1.372e-015   -14.863   -14.863     0.000     31.93
-
-------------------------------Saturation indices-------------------------------
-
-	Phase               SI   log IAP   log K(323 K,   0 atm)
-
-	H2(g)           -31.90    -35.04   -3.14  H2
-	H2O(g)           -0.92     -0.00    0.92  H2O	 Pressure   0.1 atm, phi 0.998.
-	O2(g)           -11.83    -14.86   -3.03  O2
-
-
-Reaction step 2.
-
-Using solution 1.	
-Using gas phase 1.	
-Using temperature 2.	
-Using reaction 1.	
-
-Reaction 1.	
-
-	 1.000e+000 moles of the following reaction have been added:
-
-	                 Relative
-	Reactant            moles
-
-	CO2                  1.00000
-
-	                 Relative
-	Element             moles
-	C                    1.00000
-	O                    2.00000
-
------------------------------------Gas phase-----------------------------------
-
-Total pressure: 17.01      atmospheres          (Peng-Robinson calculation)
-    Gas volume:  1.00e+000 liters
-  Molar volume:  1.44e+000 liters/mole
-   P * Vm / RT:  0.92377  (Compressibility Factor Z) 
-
-                                                        Moles in gas
-                                            ----------------------------------
-Component         log P           P    phi     Initial       Final       Delta
-
-CO2(g)             1.23  1.687e+001  0.928  0.000e+000  6.887e-001  6.887e-001
-H2O(g)            -0.85  1.398e-001  0.873  4.591e-003  5.709e-003  1.118e-003
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	C                3.114e-001  3.113e-001
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   3.395      Charge balance
-                                       pe  =  12.494      Adjusted to redox equilibrium
-       Specific Conductance (uS/cm, 50 oC) = 260
-                          Density (g/cm3)  =   0.99447
-                               Volume (L)  =   1.03458
-                        Activity of water  =   0.995
-                           Ionic strength  =  4.121e-004
-                       Mass of water (kg)  =  9.999e-001
-                 Total alkalinity (eq/kg)  =  1.216e-009
-                       Total CO2 (mol/kg)  =  3.114e-001
-                      Temperature (deg C)  =  50.00
-                           Pressure (atm)  = 17.01
-                  Electrical balance (eq)  = -1.216e-009
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  34
-                                  Total H  = 1.110010e+002
-                                  Total O  = 5.612319e+001
-
-----------------------------Distribution of species----------------------------
-
-                                               Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
-
-   H+             4.121e-004  4.025e-004    -3.385    -3.395    -0.010      0.00
-   OH-            1.405e-010  1.371e-010    -9.852    -9.863    -0.011     -3.83
-   H2O            5.551e+001  9.947e-001     1.744    -0.002     0.000     18.22
-C(-4)        0.000e+000
-   CH4            0.000e+000  0.000e+000  -106.478  -106.478     0.000     32.22
-C(4)         3.114e-001
-   CO2            3.110e-001  3.110e-001    -0.507    -0.507     0.000     25.53
-   HCO3-          4.121e-004  4.023e-004    -3.385    -3.395    -0.010     25.67
-   CO3-2          7.496e-011  6.807e-011   -10.125   -10.167    -0.042     -3.34
-H(0)         1.842e-035
-   H2             9.211e-036  9.212e-036   -35.036   -35.036     0.000     28.58
-O(0)         2.617e-015
-   O2             1.309e-015  1.309e-015   -14.883   -14.883     0.000     31.89
-
-------------------------------Saturation indices-------------------------------
-
-	Phase               SI   log IAP   log K(323 K,  17 atm)
-
-	CH4(g)         -103.51   -106.48   -2.97  CH4
-	CO2(g)            1.18     -0.51   -1.69  CO2	 Pressure  16.9 atm, phi 0.928.
-	H2(g)           -31.90    -35.04   -3.14  H2
-	H2O(g)           -0.91     -0.00    0.91  H2O	 Pressure   0.1 atm, phi 0.873.
-	O2(g)           -11.84    -14.88   -3.04  O2
-
-
-Reaction step 3.
-
-Using solution 1.	
-Using gas phase 1.	
-Using temperature 2.	
-Using reaction 1.	
-
-Reaction 1.	
-
-	 1.000e+000 moles of the following reaction have been added:
-
-	                 Relative
-	Reactant            moles
-
-	CO2                  1.00000
-
-	                 Relative
-	Element             moles
-	C                    1.00000
-	O                    2.00000
-
------------------------------------Gas phase-----------------------------------
-
-Total pressure: 32.76      atmospheres          (Peng-Robinson calculation)
-    Gas volume:  1.00e+000 liters
-  Molar volume:  6.87e-001 liters/mole
-   P * Vm / RT:  0.84874  (Compressibility Factor Z) 
-
-                                                        Moles in gas
-                                            ----------------------------------
-Component         log P           P    phi     Initial       Final       Delta
-
-CO2(g)             1.51  3.260e+001  0.864  6.887e-001  1.448e+000  7.598e-001
-H2O(g)            -0.79  1.613e-001  0.762  5.709e-003  7.169e-003  1.460e-003
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	C                5.516e-001  5.516e-001
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   3.269      Charge balance
-                                       pe  =  12.741      Adjusted to redox equilibrium
-       Specific Conductance (uS/cm, 50 oC) = 348
-                          Density (g/cm3)  =   0.99943
-                               Volume (L)  =   1.05177
-                        Activity of water  =   0.991
-                           Ionic strength  =  5.525e-004
-                       Mass of water (kg)  =  9.999e-001
-                 Total alkalinity (eq/kg)  =  1.216e-009
-                       Total CO2 (mol/kg)  =  5.516e-001
-                      Temperature (deg C)  =  50.00
-                           Pressure (atm)  = 32.76
-                  Electrical balance (eq)  = -1.216e-009
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  25
-                                  Total H  = 1.109981e+002
-                                  Total O  = 5.660216e+001
-
-----------------------------Distribution of species----------------------------
-
-                                               Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
-
-   H+             5.525e-004  5.377e-004    -3.258    -3.269    -0.012      0.00
-   OH-            1.065e-010  1.035e-010    -9.973    -9.985    -0.012     -3.84
-   H2O            5.551e+001  9.906e-001     1.744    -0.004     0.000     18.21
-C(-4)        0.000e+000
-   CH4            0.000e+000  0.000e+000  -107.208  -107.208     0.000     32.22
-C(4)         5.516e-001
-   CO2            5.511e-001  5.511e-001    -0.259    -0.259     0.000     25.68
-   HCO3-          5.525e-004  5.374e-004    -3.258    -3.270    -0.012     25.70
-   CO3-2          7.735e-011  6.923e-011   -10.112   -10.160    -0.048     -3.20
-H(0)         1.036e-035
-   H2             5.179e-036  5.179e-036   -35.286   -35.286     0.000     28.57
-O(0)         7.959e-015
-   O2             3.979e-015  3.980e-015   -14.400   -14.400     0.000     31.85
-
-------------------------------Saturation indices-------------------------------
-
-	Phase               SI   log IAP   log K(323 K,  33 atm)
-
-	CH4(g)         -104.25   -107.21   -2.96  CH4
-	CO2(g)            1.43     -0.26   -1.68  CO2	 Pressure  32.6 atm, phi 0.864.
-	H2(g)           -32.15    -35.29   -3.14  H2
-	H2O(g)           -0.91     -0.00    0.91  H2O	 Pressure   0.2 atm, phi 0.762.
-	O2(g)           -11.35    -14.40   -3.05  O2
-
-
-Reaction step 4.
-
-Using solution 1.	
-Using gas phase 1.	
-Using temperature 2.	
-Using reaction 1.	
-
-Reaction 1.	
-
-	 1.000e+000 moles of the following reaction have been added:
-
-	                 Relative
-	Reactant            moles
-
-	CO2                  1.00000
-
-	                 Relative
-	Element             moles
-	C                    1.00000
-	O                    2.00000
-
------------------------------------Gas phase-----------------------------------
-
-Total pressure: 46.91      atmospheres          (Peng-Robinson calculation)
-    Gas volume:  1.00e+000 liters
-  Molar volume:  4.39e-001 liters/mole
-   P * Vm / RT:  0.77598  (Compressibility Factor Z) 
-
-                                                        Moles in gas
-                                            ----------------------------------
-Component         log P           P    phi     Initial       Final       Delta
-
-CO2(g)             1.67  4.672e+001  0.809  1.448e+000  2.270e+000  8.220e-001
-H2O(g)            -0.73  1.860e-001  0.665  7.169e-003  9.040e-003  1.871e-003
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	C                7.297e-001  7.295e-001
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   3.207      Charge balance
-                                       pe  =  12.814      Adjusted to redox equilibrium
-       Specific Conductance (uS/cm, 50 oC) = 402
-                          Density (g/cm3)  =   1.00312
-                               Volume (L)  =   1.06438
-                        Activity of water  =   0.988
-                           Ionic strength  =  6.388e-004
-                       Mass of water (kg)  =  9.998e-001
-                 Total alkalinity (eq/kg)  =  1.216e-009
-                       Total CO2 (mol/kg)  =  7.297e-001
-                      Temperature (deg C)  =  50.00
-                           Pressure (atm)  = 46.91
-                  Electrical balance (eq)  = -1.216e-009
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  20
-                                  Total H  = 1.109944e+002
-                                  Total O  = 5.695624e+001
-
-----------------------------Distribution of species----------------------------
-
-                                               Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
-
-   H+             6.388e-004  6.207e-004    -3.195    -3.207    -0.013      0.00
-   OH-            9.326e-011  9.049e-011   -10.030   -10.043    -0.013     -3.86
-   H2O            5.551e+001  9.876e-001     1.744    -0.005     0.000     18.20
-C(-4)        0.000e+000
-   CH4            0.000e+000  0.000e+000  -107.182  -107.182     0.000     32.22
-C(4)         7.297e-001
-   CO2            7.290e-001  7.291e-001    -0.137    -0.137     0.000     25.82
-   HCO3-          6.388e-004  6.201e-004    -3.195    -3.208    -0.013     25.72
-   CO3-2          7.915e-011  7.029e-011   -10.102   -10.153    -0.052     -3.07
-H(0)         9.693e-036
-   H2             4.847e-036  4.847e-036   -35.315   -35.314     0.000     28.57
-O(0)         8.780e-015
-   O2             4.390e-015  4.391e-015   -14.358   -14.357     0.000     31.82
-
-------------------------------Saturation indices-------------------------------
-
-	Phase               SI   log IAP   log K(323 K,  47 atm)
-
-	CH4(g)         -104.24   -107.18   -2.94  CH4
-	CO2(g)            1.54     -0.14   -1.68  CO2	 Pressure  46.7 atm, phi 0.809.
-	H2(g)           -32.18    -35.31   -3.14  H2
-	H2O(g)           -0.91     -0.01    0.90  H2O	 Pressure   0.2 atm, phi 0.665.
-	O2(g)           -11.30    -14.36   -3.06  O2
-
-
-Reaction step 5.
-
-Using solution 1.	
-Using gas phase 1.	
-Using temperature 2.	
-Using reaction 1.	
-
-Reaction 1.	
-
-	 1.000e+000 moles of the following reaction have been added:
-
-	                 Relative
-	Reactant            moles
-
-	CO2                  1.00000
-
-	                 Relative
-	Element             moles
-	C                    1.00000
-	O                    2.00000
-
------------------------------------Gas phase-----------------------------------
-
-Total pressure: 59.16      atmospheres          (Peng-Robinson calculation)
-    Gas volume:  1.00e+000 liters
-  Molar volume:  3.17e-001 liters/mole
-   P * Vm / RT:  0.70724  (Compressibility Factor Z) 
-
-                                                        Moles in gas
-                                            ----------------------------------
-Component         log P           P    phi     Initial       Final       Delta
-
-CO2(g)             1.77  5.895e+001  0.763  2.270e+000  3.143e+000  8.727e-001
-H2O(g)            -0.67  2.136e-001  0.583  9.040e-003  1.139e-002  2.350e-003
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	C                8.571e-001  8.569e-001
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   3.171      Charge balance
-                                       pe  =  12.830      Adjusted to redox equilibrium
-       Specific Conductance (uS/cm, 50 oC) = 438
-                          Density (g/cm3)  =   1.00578
-                               Volume (L)  =   1.07329
-                        Activity of water  =   0.985
-                           Ionic strength  =  6.954e-004
-                       Mass of water (kg)  =  9.998e-001
-                 Total alkalinity (eq/kg)  =  1.217e-009
-                       Total CO2 (mol/kg)  =  8.571e-001
-                      Temperature (deg C)  =  50.00
-                           Pressure (atm)  = 59.16
-                  Electrical balance (eq)  = -1.216e-009
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  21
-                                  Total H  = 1.109897e+002
-                                  Total O  = 5.720858e+001
-
-----------------------------Distribution of species----------------------------
-
-                                               Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
-
-   H+             6.954e-004  6.749e-004    -3.158    -3.171    -0.013      0.00
-   OH-            8.656e-011  8.388e-011   -10.063   -10.076    -0.014     -3.87
-   H2O            5.551e+001  9.854e-001     1.744    -0.006     0.000     18.19
-C(-4)        0.000e+000
-   CH4            0.000e+000  0.000e+000  -106.955  -106.955     0.000     32.22
-C(4)         8.571e-001
-   CO2            8.564e-001  8.565e-001    -0.067    -0.067     0.000     25.93
-   HCO3-          6.954e-004  6.743e-004    -3.158    -3.171    -0.013     25.74
-   CO3-2          8.058e-011  7.121e-011   -10.094   -10.147    -0.054     -2.97
-H(0)         1.051e-035
-   H2             5.256e-036  5.257e-036   -35.279   -35.279     0.000     28.56
-O(0)         7.255e-015
-   O2             3.628e-015  3.628e-015   -14.440   -14.440     0.000     31.79
-
-------------------------------Saturation indices-------------------------------
-
-	Phase               SI   log IAP   log K(323 K,  59 atm)
-
-	CH4(g)         -104.02   -106.95   -2.93  CH4
-	CO2(g)            1.61     -0.07   -1.68  CO2	 Pressure  58.9 atm, phi 0.763.
-	H2(g)           -32.14    -35.28   -3.14  H2
-	H2O(g)           -0.90     -0.01    0.90  H2O	 Pressure   0.2 atm, phi 0.583.
-	O2(g)           -11.38    -14.44   -3.06  O2
-
-
-Reaction step 6.
-
-Using solution 1.	
-Using gas phase 1.	
-Using temperature 2.	
-Using reaction 1.	
-
-Reaction 1.	
-
-	 1.000e+000 moles of the following reaction have been added:
-
-	                 Relative
-	Reactant            moles
-
-	CO2                  1.00000
-
-	                 Relative
-	Element             moles
-	C                    1.00000
-	O                    2.00000
-
------------------------------------Gas phase-----------------------------------
-
-Total pressure: 69.46      atmospheres          (Peng-Robinson calculation)
-    Gas volume:  1.00e+000 liters
-  Molar volume:  2.46e-001 liters/mole
-   P * Vm / RT:  0.64379  (Compressibility Factor Z) 
-
-                                                        Moles in gas
-                                            ----------------------------------
-Component         log P           P    phi     Initial       Final       Delta
-
-CO2(g)             1.84  6.921e+001  0.724  3.143e+000  4.054e+000  9.112e-001
-H2O(g)            -0.61  2.438e-001  0.513  1.139e-002  1.428e-002  2.890e-003
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	C                9.459e-001  9.456e-001
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   3.148      Charge balance
-                                       pe  =   2.287      Adjusted to redox equilibrium
-       Specific Conductance (uS/cm, 50 oC) = 462
-                          Density (g/cm3)  =   1.00768
-                               Volume (L)  =   1.07942
-                        Activity of water  =   0.984
-                           Ionic strength  =  7.333e-004
-                       Mass of water (kg)  =  9.997e-001
-                 Total alkalinity (eq/kg)  =  1.217e-009
-                       Total CO2 (mol/kg)  =  9.459e-001
-                      Temperature (deg C)  =  50.00
-                           Pressure (atm)  = 69.46
-                  Electrical balance (eq)  = -1.217e-009
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  38
-                                  Total H  = 1.109839e+002
-                                  Total O  = 5.738322e+001
-
-----------------------------Distribution of species----------------------------
-
-                                               Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
-
-   H+             7.333e-004  7.111e-004    -3.135    -3.148    -0.013      0.00
-   OH-            8.280e-011  8.018e-011   -10.082   -10.096    -0.014     -3.88
-   H2O            5.551e+001  9.839e-001     1.744    -0.007     0.000     18.18
-C(-4)        4.077e-023
-   CH4            4.077e-023  4.078e-023   -22.390   -22.390     0.000     32.22
-C(4)         9.459e-001
-   CO2            9.452e-001  9.453e-001    -0.024    -0.024     0.000     26.03
-   HCO3-          7.333e-004  7.104e-004    -3.135    -3.148    -0.014     25.75
-   CO3-2          8.172e-011  7.199e-011   -10.088   -10.143    -0.055     -2.89
-H(0)         1.409e-014
-   H2             7.045e-015  7.046e-015   -14.152   -14.152     0.000     28.55
-O(0)         0.000e+000
-   O2             0.000e+000  0.000e+000   -56.705   -56.705     0.000     31.77
-
-------------------------------Saturation indices-------------------------------
-
-	Phase               SI   log IAP   log K(323 K,  69 atm)
-
-	CH4(g)          -19.47    -22.39   -2.92  CH4
-	CO2(g)            1.65     -0.02   -1.67  CO2	 Pressure  69.2 atm, phi 0.724.
-	H2(g)           -11.02    -14.15   -3.14  H2
-	H2O(g)           -0.90     -0.01    0.90  H2O	 Pressure   0.2 atm, phi 0.513.
-	O2(g)           -53.63    -56.70   -3.07  O2
-
-
-Reaction step 7.
-
-Using solution 1.	
-Using gas phase 1.	
-Using temperature 2.	
-Using reaction 1.	
-
-Reaction 1.	
-
-	 1.000e+000 moles of the following reaction have been added:
-
-	                 Relative
-	Reactant            moles
-
-	CO2                  1.00000
-
-	                 Relative
-	Element             moles
-	C                    1.00000
-	O                    2.00000
-
------------------------------------Gas phase-----------------------------------
-
-Total pressure: 77.92      atmospheres          (Peng-Robinson calculation)
-    Gas volume:  1.00e+000 liters
-  Molar volume:  2.00e-001 liters/mole
-   P * Vm / RT:  0.58640  (Compressibility Factor Z) 
-
-                                                        Moles in gas
-                                            ----------------------------------
-Component         log P           P    phi     Initial       Final       Delta
-
-CO2(g)             1.89  7.765e+001  0.693  4.054e+000  4.993e+000  9.391e-001
-H2O(g)            -0.56  2.762e-001  0.455  1.428e-002  1.776e-002  3.484e-003
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	C                1.007e+000  1.007e+000
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   3.133      Charge balance
-                                       pe  =   2.340      Adjusted to redox equilibrium
-       Specific Conductance (uS/cm, 50 oC) = 478
-                          Density (g/cm3)  =   1.00901
-                               Volume (L)  =   1.08355
-                        Activity of water  =   0.983
-                           Ionic strength  =  7.588e-004
-                       Mass of water (kg)  =  9.997e-001
-                 Total alkalinity (eq/kg)  =  1.217e-009
-                       Total CO2 (mol/kg)  =  1.007e+000
-                      Temperature (deg C)  =  50.00
-                           Pressure (atm)  = 77.92
-                  Electrical balance (eq)  = -1.216e-009
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  31
-                                  Total H  = 1.109769e+002
-                                  Total O  = 5.750161e+001
-
-----------------------------Distribution of species----------------------------
-
-                                               Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
-
-   H+             7.588e-004  7.355e-004    -3.120    -3.133    -0.014      0.00
-   OH-            8.057e-011  7.798e-011   -10.094   -10.108    -0.014     -3.89
-   H2O            5.551e+001  9.829e-001     1.744    -0.008     0.000     18.17
-C(-4)        2.117e-023
-   CH4            2.117e-023  2.117e-023   -22.674   -22.674     0.000     32.22
-C(4)         1.007e+000
-   CO2            1.006e+000  1.006e+000     0.003     0.003     0.000     26.11
-   HCO3-          7.588e-004  7.348e-004    -3.120    -3.134    -0.014     25.77
-   CO3-2          8.262e-011  7.264e-011   -10.083   -10.139    -0.056     -2.82
-H(0)         1.170e-014
-   H2             5.850e-015  5.852e-015   -14.233   -14.233     0.000     28.55
-O(0)         0.000e+000
-   O2             0.000e+000  0.000e+000   -56.552   -56.552     0.000     31.75
-
-------------------------------Saturation indices-------------------------------
-
-	Phase               SI   log IAP   log K(323 K,  78 atm)
-
-	CH4(g)          -19.76    -22.67   -2.92  CH4
-	CO2(g)            1.67      0.00   -1.67  CO2	 Pressure  77.6 atm, phi 0.693.
-	H2(g)           -11.10    -14.23   -3.14  H2
-	H2O(g)           -0.90     -0.01    0.89  H2O	 Pressure   0.3 atm, phi 0.455.
-	O2(g)           -53.48    -56.55   -3.08  O2
-
-
-Reaction step 8.
-
-Using solution 1.	
-Using gas phase 1.	
-Using temperature 2.	
-Using reaction 1.	
-
-Reaction 1.	
-
-	 1.000e+000 moles of the following reaction have been added:
-
-	                 Relative
-	Reactant            moles
-
-	CO2                  1.00000
-
-	                 Relative
-	Element             moles
-	C                    1.00000
-	O                    2.00000
-
------------------------------------Gas phase-----------------------------------
-
-Total pressure: 84.81      atmospheres          (Peng-Robinson calculation)
-    Gas volume:  1.00e+000 liters
-  Molar volume:  1.67e-001 liters/mole
-   P * Vm / RT:  0.53543  (Compressibility Factor Z) 
-
-                                                        Moles in gas
-                                            ----------------------------------
-Component         log P           P    phi     Initial       Final       Delta
-
-CO2(g)             1.93  8.450e+001  0.668  4.993e+000  5.952e+000  9.582e-001
-H2O(g)            -0.51  3.108e-001  0.406  1.776e-002  2.189e-002  4.125e-003
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	C                1.049e+000  1.048e+000
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   3.124      Charge balance
-                                       pe  =   2.330      Adjusted to redox equilibrium
-       Specific Conductance (uS/cm, 50 oC) = 488
-                          Density (g/cm3)  =   1.00995
-                               Volume (L)  =   1.08631
-                        Activity of water  =   0.982
-                           Ionic strength  =  7.764e-004
-                       Mass of water (kg)  =  9.996e-001
-                 Total alkalinity (eq/kg)  =  1.217e-009
-                       Total CO2 (mol/kg)  =  1.049e+000
-                      Temperature (deg C)  =  50.00
-                           Pressure (atm)  = 84.81
-                  Electrical balance (eq)  = -1.216e-009
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  35
-                                  Total H  = 1.109687e+002
-                                  Total O  = 5.758104e+001
-
-----------------------------Distribution of species----------------------------
-
-                                               Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
-
-   H+             7.764e-004  7.523e-004    -3.110    -3.124    -0.014      0.00
-   OH-            7.920e-011  7.662e-011   -10.101   -10.116    -0.014     -3.90
-   H2O            5.551e+001  9.822e-001     1.744    -0.008     0.000     18.17
-C(-4)        3.171e-023
-   CH4            3.171e-023  3.172e-023   -22.499   -22.499     0.000     32.22
-C(4)         1.049e+000
-   CO2            1.048e+000  1.048e+000     0.020     0.020     0.000     26.18
-   HCO3-          7.764e-004  7.515e-004    -3.110    -3.124    -0.014     25.78
-   CO3-2          8.333e-011  7.317e-011   -10.079   -10.136    -0.056     -2.76
-H(0)         1.275e-014
-   H2             6.375e-015  6.376e-015   -14.196   -14.195     0.000     28.55
-O(0)         0.000e+000
-   O2             0.000e+000  0.000e+000   -56.633   -56.633     0.000     31.74
-
-------------------------------Saturation indices-------------------------------
-
-	Phase               SI   log IAP   log K(323 K,  85 atm)
-
-	CH4(g)          -19.59    -22.50   -2.91  CH4
-	CO2(g)            1.69      0.02   -1.67  CO2	 Pressure  84.5 atm, phi 0.668.
-	H2(g)           -11.06    -14.20   -3.14  H2
-	H2O(g)           -0.90     -0.01    0.89  H2O	 Pressure   0.3 atm, phi 0.406.
-	O2(g)           -53.55    -56.63   -3.08  O2
-
-
-Reaction step 9.
-
-Using solution 1.	
-Using gas phase 1.	
-Using temperature 2.	
-Using reaction 1.	
-
-Reaction 1.	
-
-	 1.000e+000 moles of the following reaction have been added:
-
-	                 Relative
-	Reactant            moles
-
-	CO2                  1.00000
-
-	                 Relative
-	Element             moles
-	C                    1.00000
-	O                    2.00000
-
------------------------------------Gas phase-----------------------------------
-
-Total pressure: 90.48      atmospheres          (Peng-Robinson calculation)
-    Gas volume:  1.00e+000 liters
-  Molar volume:  1.44e-001 liters/mole
-   P * Vm / RT:  0.49099  (Compressibility Factor Z) 
-
-                                                        Moles in gas
-                                            ----------------------------------
-Component         log P           P    phi     Initial       Final       Delta
-
-CO2(g)             1.95  9.013e+001  0.648  5.952e+000  6.922e+000  9.708e-001
-H2O(g)            -0.46  3.475e-001  0.365  2.189e-002  2.669e-002  4.804e-003
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	C                1.078e+000  1.078e+000
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   3.117      Charge balance
-                                       pe  =   2.454      Adjusted to redox equilibrium
-       Specific Conductance (uS/cm, 50 oC) = 496
-                          Density (g/cm3)  =   1.01063
-                               Volume (L)  =   1.08818
-                        Activity of water  =   0.982
-                           Ionic strength  =  7.887e-004
-                       Mass of water (kg)  =  9.995e-001
-                 Total alkalinity (eq/kg)  =  1.216e-009
-                       Total CO2 (mol/kg)  =  1.078e+000
-                      Temperature (deg C)  =  50.00
-                           Pressure (atm)  = 90.48
-                  Electrical balance (eq)  = -1.215e-009
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  31
-                                  Total H  = 1.109590e+002
-                                  Total O  = 5.763458e+001
-
-----------------------------Distribution of species----------------------------
-
-                                               Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
-
-   H+             7.887e-004  7.641e-004    -3.103    -3.117    -0.014      0.00
-   OH-            7.832e-011  7.576e-011   -10.106   -10.121    -0.014     -3.90
-   H2O            5.551e+001  9.817e-001     1.744    -0.008     0.000     18.16
-C(-4)        3.740e-024
-   CH4            3.740e-024  3.741e-024   -23.427   -23.427     0.000     32.22
-C(4)         1.078e+000
-   CO2            1.077e+000  1.077e+000     0.032     0.032     0.000     26.23
-   HCO3-          7.887e-004  7.633e-004    -3.103    -3.117    -0.014     25.78
-   CO3-2          8.391e-011  7.361e-011   -10.076   -10.133    -0.057     -2.72
-H(0)         7.390e-015
-   H2             3.695e-015  3.695e-015   -14.432   -14.432     0.000     28.54
-O(0)         0.000e+000
-   O2             0.000e+000  0.000e+000   -56.164   -56.164     0.000     31.72
-
-------------------------------Saturation indices-------------------------------
-
-	Phase               SI   log IAP   log K(323 K,  90 atm)
-
-	CH4(g)          -20.52    -23.43   -2.90  CH4
-	CO2(g)            1.70      0.03   -1.66  CO2	 Pressure  90.1 atm, phi 0.648.
-	H2(g)           -11.30    -14.43   -3.14  H2
-	H2O(g)           -0.90     -0.01    0.89  H2O	 Pressure   0.3 atm, phi 0.365.
-	O2(g)           -53.08    -56.16   -3.08  O2
-
-
-Reaction step 10.
-
-Using solution 1.	
-Using gas phase 1.	
-Using temperature 2.	
-Using reaction 1.	
-
-Reaction 1.	
-
-	 1.000e+000 moles of the following reaction have been added:
-
-	                 Relative
-	Reactant            moles
-
-	CO2                  1.00000
-
-	                 Relative
-	Element             moles
-	C                    1.00000
-	O                    2.00000
-
------------------------------------Gas phase-----------------------------------
-
-Total pressure: 95.31      atmospheres          (Peng-Robinson calculation)
-    Gas volume:  1.00e+000 liters
-  Molar volume:  1.26e-001 liters/mole
-   P * Vm / RT:  0.45304  (Compressibility Factor Z) 
-
-                                                        Moles in gas
-                                            ----------------------------------
-Component         log P           P    phi     Initial       Final       Delta
-
-CO2(g)             1.98  9.492e+001  0.630  6.922e+000  7.901e+000  9.787e-001
-H2O(g)            -0.41  3.869e-001  0.328  2.669e-002  3.221e-002  5.513e-003
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	C                1.100e+000  1.099e+000
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   3.112      Charge balance
-                                       pe  =  12.846      Adjusted to redox equilibrium
-       Specific Conductance (uS/cm, 50 oC) = 502
-                          Density (g/cm3)  =   1.01115
-                               Volume (L)  =   1.08948
-                        Activity of water  =   0.981
-                           Ionic strength  =  7.979e-004
-                       Mass of water (kg)  =  9.994e-001
-                 Total alkalinity (eq/kg)  =  1.216e-009
-                       Total CO2 (mol/kg)  =  1.100e+000
-                      Temperature (deg C)  =  50.00
-                           Pressure (atm)  = 95.31
-                  Electrical balance (eq)  = -1.215e-009
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  55
-                                  Total H  = 1.109480e+002
-                                  Total O  = 5.767171e+001
-
-----------------------------Distribution of species----------------------------
-
-                                               Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
-
-   H+             7.979e-004  7.729e-004    -3.098    -3.112    -0.014      0.00
-   OH-            7.773e-011  7.517e-011   -10.109   -10.124    -0.015     -3.91
-   H2O            5.551e+001  9.813e-001     1.744    -0.008     0.000     18.16
-C(-4)        0.000e+000
-   CH4            0.000e+000  0.000e+000  -106.520  -106.520     0.000     32.22
-C(4)         1.100e+000
-   CO2            1.099e+000  1.099e+000     0.041     0.041     0.000     26.27
-   HCO3-          7.979e-004  7.721e-004    -3.098    -3.112    -0.014     25.79
-   CO3-2          8.440e-011  7.398e-011   -10.074   -10.131    -0.057     -2.68
-H(0)         1.235e-035
-   H2             6.177e-036  6.178e-036   -35.209   -35.209     0.000     28.54
-O(0)         4.850e-015
-   O2             2.425e-015  2.425e-015   -14.615   -14.615     0.000     31.71
-
-------------------------------Saturation indices-------------------------------
-
-	Phase               SI   log IAP   log K(323 K,  95 atm)
-
-	CH4(g)         -103.62   -106.52   -2.90  CH4
-	CO2(g)            1.70      0.04   -1.66  CO2	 Pressure  94.9 atm, phi 0.630.
-	H2(g)           -32.07    -35.21   -3.14  H2
-	H2O(g)           -0.90     -0.01    0.89  H2O	 Pressure   0.4 atm, phi 0.328.
-	O2(g)           -11.53    -14.62   -3.09  O2
-
-
-Reaction step 11.
-
-Using solution 1.	
-Using gas phase 1.	
-Using temperature 2.	
-Using reaction 1.	
-
-Reaction 1.	
-
-	 1.000e+000 moles of the following reaction have been added:
-
-	                 Relative
-	Reactant            moles
-
-	CO2                  1.00000
-
-	                 Relative
-	Element             moles
-	C                    1.00000
-	O                    2.00000
-
------------------------------------Gas phase-----------------------------------
-
-Total pressure: 99.73      atmospheres          (Peng-Robinson calculation)
-    Gas volume:  1.00e+000 liters
-  Molar volume:  1.12e-001 liters/mole
-   P * Vm / RT:  0.42149  (Compressibility Factor Z) 
-
-                                                        Moles in gas
-                                            ----------------------------------
-Component         log P           P    phi     Initial       Final       Delta
-
-CO2(g)             2.00  9.930e+001  0.614  7.901e+000  8.884e+000  9.831e-001
-H2O(g)            -0.37  4.297e-001  0.296  3.221e-002  3.845e-002  6.244e-003
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	C                1.117e+000  1.116e+000
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   3.108      Charge balance
-                                       pe  =  13.248      Adjusted to redox equilibrium
-       Specific Conductance (uS/cm, 50 oC) = 507
-                          Density (g/cm3)  =   1.01158
-                               Volume (L)  =   1.09046
-                        Activity of water  =   0.981
-                           Ionic strength  =  8.053e-004
-                       Mass of water (kg)  =  9.993e-001
-                 Total alkalinity (eq/kg)  =  1.216e-009
-                       Total CO2 (mol/kg)  =  1.117e+000
-                      Temperature (deg C)  =  50.00
-                           Pressure (atm)  = 99.73
-                  Electrical balance (eq)  = -1.215e-009
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  88
-                                  Total H  = 1.109355e+002
-                                  Total O  = 5.769920e+001
-
-----------------------------Distribution of species----------------------------
-
-                                               Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
-
-   H+             8.053e-004  7.800e-004    -3.094    -3.108    -0.014      0.00
-   OH-            7.730e-011  7.474e-011   -10.112   -10.126    -0.015     -3.91
-   H2O            5.551e+001  9.810e-001     1.744    -0.008     0.000     18.16
-C(-4)        0.000e+000
-   CH4            0.000e+000  0.000e+000  -109.700  -109.700     0.000     32.22
-C(4)         1.117e+000
-   CO2            1.116e+000  1.116e+000     0.048     0.048     0.000     26.31
-   HCO3-          8.053e-004  7.792e-004    -3.094    -3.108    -0.014     25.80
-   CO3-2          8.483e-011  7.433e-011   -10.071   -10.129    -0.057     -2.65
-H(0)         1.966e-036
-   H2             9.832e-037  9.833e-037   -36.007   -36.007     0.000     28.54
-O(0)         1.897e-013
-   O2             9.483e-014  9.485e-014   -13.023   -13.023     0.000     31.70
-
-------------------------------Saturation indices-------------------------------
-
-	Phase               SI   log IAP   log K(323 K, 100 atm)
-
-	CH4(g)         -106.80   -109.70   -2.90  CH4
-	CO2(g)            1.71      0.05   -1.66  CO2	 Pressure  99.3 atm, phi 0.614.
-	H2(g)           -32.87    -36.01   -3.14  H2
-	H2O(g)           -0.89     -0.01    0.89  H2O	 Pressure   0.4 atm, phi 0.296.
-	O2(g)            -9.93    -13.02   -3.09  O2
-
-
-Reaction step 12.
-
-Using solution 1.	
-Using gas phase 1.	
-Using temperature 2.	
-Using reaction 1.	
-
-Reaction 1.	
-
-	 1.000e+000 moles of the following reaction have been added:
-
-	                 Relative
-	Reactant            moles
-
-	CO2                  1.00000
-
-	                 Relative
-	Element             moles
-	C                    1.00000
-	O                    2.00000
-
------------------------------------Gas phase-----------------------------------
-
-Total pressure: 104.19      atmospheres          (Peng-Robinson calculation)
-    Gas volume:  1.00e+000 liters
-  Molar volume:  1.01e-001 liters/mole
-   P * Vm / RT:  0.39627  (Compressibility Factor Z) 
-
-                                                        Moles in gas
-                                            ----------------------------------
-Component         log P           P    phi     Initial       Final       Delta
-
-CO2(g)             2.02  1.037e+002  0.599  8.884e+000  9.869e+000  9.852e-001
-H2O(g)            -0.32  4.774e-001  0.268  3.845e-002  4.543e-002  6.985e-003
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	C                1.131e+000  1.131e+000
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   3.104      Charge balance
-                                       pe  =  13.258      Adjusted to redox equilibrium
-       Specific Conductance (uS/cm, 50 oC) = 511
-                          Density (g/cm3)  =   1.01198
-                               Volume (L)  =   1.09127
-                        Activity of water  =   0.981
-                           Ionic strength  =  8.120e-004
-                       Mass of water (kg)  =  9.992e-001
-                 Total alkalinity (eq/kg)  =  1.216e-009
-                       Total CO2 (mol/kg)  =  1.131e+000
-                      Temperature (deg C)  =  50.00
-                           Pressure (atm)  = 104.19
-                  Electrical balance (eq)  = -1.215e-009
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  35
-                                  Total H  = 1.109216e+002
-                                  Total O  = 5.772189e+001
-
-----------------------------Distribution of species----------------------------
-
-                                               Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
-
-   H+             8.120e-004  7.864e-004    -3.090    -3.104    -0.014      0.00
-   OH-            7.694e-011  7.439e-011   -10.114   -10.128    -0.015     -3.92
-   H2O            5.551e+001  9.808e-001     1.744    -0.008     0.000     18.15
-C(-4)        0.000e+000
-   CH4            0.000e+000  0.000e+000  -109.749  -109.749     0.000     32.22
-C(4)         1.131e+000
-   CO2            1.131e+000  1.131e+000     0.053     0.053     0.000     26.35
-   HCO3-          8.120e-004  7.855e-004    -3.090    -3.105    -0.014     25.80
-   CO3-2          8.527e-011  7.467e-011   -10.069   -10.127    -0.058     -2.61
-H(0)         1.899e-036
-   H2             9.497e-037  9.498e-037   -36.022   -36.022     0.000     28.54
-O(0)         2.014e-013
-   O2             1.007e-013  1.007e-013   -12.997   -12.997     0.000     31.69
-
-------------------------------Saturation indices-------------------------------
-
-	Phase               SI   log IAP   log K(323 K, 104 atm)
-
-	CH4(g)         -106.86   -109.75   -2.89  CH4
-	CO2(g)            1.71      0.05   -1.66  CO2	 Pressure 103.7 atm, phi 0.599.
-	H2(g)           -32.89    -36.02   -3.14  H2
-	H2O(g)           -0.89     -0.01    0.89  H2O	 Pressure   0.5 atm, phi 0.268.
-	O2(g)            -9.91    -13.00   -3.09  O2
-
-
-Reaction step 13.
-
-Using solution 1.	
-Using gas phase 1.	
-Using temperature 2.	
-Using reaction 1.	
-
-Reaction 1.	
-
-	 1.000e+000 moles of the following reaction have been added:
-
-	                 Relative
-	Reactant            moles
-
-	CO2                  1.00000
-
-	                 Relative
-	Element             moles
-	C                    1.00000
-	O                    2.00000
-
------------------------------------Gas phase-----------------------------------
-
-Total pressure: 109.15      atmospheres          (Peng-Robinson calculation)
-    Gas volume:  1.00e+000 liters
-  Molar volume:  9.17e-002 liters/mole
-   P * Vm / RT:  0.37734  (Compressibility Factor Z) 
-
-                                                        Moles in gas
-                                            ----------------------------------
-Component         log P           P    phi     Initial       Final       Delta
-
-CO2(g)             2.04  1.086e+002  0.582  9.869e+000  1.085e+001  9.855e-001
-H2O(g)            -0.27  5.319e-001  0.241  4.543e-002  5.316e-002  7.726e-003
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	C                1.146e+000  1.145e+000
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   3.101      Charge balance
-                                       pe  =  13.260      Adjusted to redox equilibrium
-       Specific Conductance (uS/cm, 50 oC) = 515
-                          Density (g/cm3)  =   1.01238
-                               Volume (L)  =   1.09203
-                        Activity of water  =   0.981
-                           Ionic strength  =  8.188e-004
-                       Mass of water (kg)  =  9.990e-001
-                 Total alkalinity (eq/kg)  =  1.217e-009
-                       Total CO2 (mol/kg)  =  1.146e+000
-                      Temperature (deg C)  =  50.00
-                           Pressure (atm)  = 109.15
-                  Electrical balance (eq)  = -1.215e-009
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  35
-                                  Total H  = 1.109061e+002
-                                  Total O  = 5.774322e+001
-
-----------------------------Distribution of species----------------------------
-
-                                               Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
-
-   H+             8.188e-004  7.928e-004    -3.087    -3.101    -0.014      0.00
-   OH-            7.662e-011  7.407e-011   -10.116   -10.130    -0.015     -3.92
-   H2O            5.551e+001  9.805e-001     1.744    -0.009     0.000     18.15
-C(-4)        0.000e+000
-   CH4            0.000e+000  0.000e+000  -109.734  -109.733     0.000     32.22
-C(4)         1.146e+000
-   CO2            1.145e+000  1.146e+000     0.059     0.059     0.000     26.40
-   HCO3-          8.188e-004  7.920e-004    -3.087    -3.101    -0.014     25.81
-   CO3-2          8.576e-011  7.506e-011   -10.067   -10.125    -0.058     -2.57
-H(0)         1.903e-036
-   H2             9.517e-037  9.519e-037   -36.021   -36.021     0.000     28.54
-O(0)         1.985e-013
-   O2             9.923e-014  9.925e-014   -13.003   -13.003     0.000     31.68
-
-------------------------------Saturation indices-------------------------------
-
-	Phase               SI   log IAP   log K(323 K, 109 atm)
-
-	CH4(g)         -106.85   -109.73   -2.89  CH4
-	CO2(g)            1.72      0.06   -1.66  CO2	 Pressure 108.6 atm, phi 0.582.
-	H2(g)           -32.89    -36.02   -3.14  H2
-	H2O(g)           -0.89     -0.01    0.88  H2O	 Pressure   0.5 atm, phi 0.241.
-	O2(g)            -9.91    -13.00   -3.09  O2
-
-
-Reaction step 14.
-
-Using solution 1.	
-Using gas phase 1.	
-Using temperature 2.	
-Using reaction 1.	
-
-Reaction 1.	
-
-	 1.000e+000 moles of the following reaction have been added:
-
-	                 Relative
-	Reactant            moles
-
-	CO2                  1.00000
-
-	                 Relative
-	Element             moles
-	C                    1.00000
-	O                    2.00000
-
------------------------------------Gas phase-----------------------------------
-
-Total pressure: 115.11      atmospheres          (Peng-Robinson calculation)
-    Gas volume:  1.00e+000 liters
-  Molar volume:  8.40e-002 liters/mole
-   P * Vm / RT:  0.36473  (Compressibility Factor Z) 
-
-                                                        Moles in gas
-                                            ----------------------------------
-Component         log P           P    phi     Initial       Final       Delta
-
-CO2(g)             2.06  1.145e+002  0.563  1.085e+001  1.184e+001  9.845e-001
-H2O(g)            -0.22  5.959e-001  0.216  5.316e-002  6.161e-002  8.453e-003
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	C                1.162e+000  1.161e+000
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   3.097      Charge balance
-                                       pe  =  13.265      Adjusted to redox equilibrium
-       Specific Conductance (uS/cm, 50 oC) = 520
-                          Density (g/cm3)  =   1.01284
-                               Volume (L)  =   1.09282
-                        Activity of water  =   0.980
-                           Ionic strength  =  8.262e-004
-                       Mass of water (kg)  =  9.989e-001
-                 Total alkalinity (eq/kg)  =  1.217e-009
-                       Total CO2 (mol/kg)  =  1.162e+000
-                      Temperature (deg C)  =  50.00
-                           Pressure (atm)  = 115.11
-                  Electrical balance (eq)  = -1.215e-009
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  34
-                                  Total H  = 1.108892e+002
-                                  Total O  = 5.776576e+001
-
-----------------------------Distribution of species----------------------------
-
-                                               Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
-
-   H+             8.262e-004  7.999e-004    -3.083    -3.097    -0.014      0.00
-   OH-            7.632e-011  7.376e-011   -10.117   -10.132    -0.015     -3.93
-   H2O            5.551e+001  9.802e-001     1.744    -0.009     0.000     18.14
-C(-4)        0.000e+000
-   CH4            0.000e+000  0.000e+000  -109.739  -109.739     0.000     32.22
-C(4)         1.162e+000
-   CO2            1.161e+000  1.161e+000     0.065     0.065     0.000     26.45
-   HCO3-          8.262e-004  7.990e-004    -3.083    -3.097    -0.015     25.82
-   CO3-2          8.634e-011  7.553e-011   -10.064   -10.122    -0.058     -2.53
-H(0)         1.883e-036
-   H2             9.414e-037  9.416e-037   -36.026   -36.026     0.000     28.53
-O(0)         2.003e-013
-   O2             1.002e-013  1.002e-013   -12.999   -12.999     0.000     31.67
-
-------------------------------Saturation indices-------------------------------
-
-	Phase               SI   log IAP   log K(323 K, 115 atm)
-
-	CH4(g)         -106.86   -109.74   -2.88  CH4
-	CO2(g)            1.72      0.06   -1.66  CO2	 Pressure 114.5 atm, phi 0.563.
-	H2(g)           -32.89    -36.03   -3.14  H2
-	H2O(g)           -0.89     -0.01    0.88  H2O	 Pressure   0.6 atm, phi 0.216.
-	O2(g)            -9.90    -13.00   -3.10  O2
-
-
-Reaction step 15.
-
-Using solution 1.	
-Using gas phase 1.	
-Using temperature 2.	
-Using reaction 1.	
-
-Reaction 1.	
-
-	 1.000e+000 moles of the following reaction have been added:
-
-	                 Relative
-	Reactant            moles
-
-	CO2                  1.00000
-
-	                 Relative
-	Element             moles
-	C                    1.00000
-	O                    2.00000
-
------------------------------------Gas phase-----------------------------------
-
-Total pressure: 122.59      atmospheres          (Peng-Robinson calculation)
-    Gas volume:  1.00e+000 liters
-  Molar volume:  7.76e-002 liters/mole
-   P * Vm / RT:  0.35858  (Compressibility Factor Z) 
-
-                                                        Moles in gas
-                                            ----------------------------------
-Component         log P           P    phi     Initial       Final       Delta
-
-CO2(g)             2.09  1.219e+002  0.541  1.184e+001  1.282e+001  9.826e-001
-H2O(g)            -0.17  6.729e-001  0.192  6.161e-002  7.076e-002  9.149e-003
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	C                1.180e+000  1.178e+000
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   3.093      Charge balance
-                                       pe  =  13.271      Adjusted to redox equilibrium
-       Specific Conductance (uS/cm, 50 oC) = 525
-                          Density (g/cm3)  =   1.01337
-                               Volume (L)  =   1.09368
-                        Activity of water  =   0.980
-                           Ionic strength  =  8.347e-004
-                       Mass of water (kg)  =  9.987e-001
-                 Total alkalinity (eq/kg)  =  1.217e-009
-                       Total CO2 (mol/kg)  =  1.180e+000
-                      Temperature (deg C)  =  50.00
-                           Pressure (atm)  = 122.59
-                  Electrical balance (eq)  = -1.215e-009
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  29
-                                  Total H  = 1.108709e+002
-                                  Total O  = 5.779145e+001
-
-----------------------------Distribution of species----------------------------
-
-                                               Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
-
-   H+             8.347e-004  8.080e-004    -3.078    -3.093    -0.014      0.00
-   OH-            7.601e-011  7.345e-011   -10.119   -10.134    -0.015     -3.93
-   H2O            5.551e+001  9.799e-001     1.744    -0.009     0.000     18.14
-C(-4)        0.000e+000
-   CH4            0.000e+000  0.000e+000  -109.756  -109.756     0.000     32.22
-C(4)         1.180e+000
-   CO2            1.179e+000  1.179e+000     0.071     0.071     0.000     26.52
-   HCO3-          8.347e-004  8.072e-004    -3.078    -3.093    -0.015     25.83
-   CO3-2          8.706e-011  7.612e-011   -10.060   -10.119    -0.058     -2.47
-H(0)         1.848e-036
-   H2             9.239e-037  9.241e-037   -36.034   -36.034     0.000     28.53
-O(0)         2.048e-013
-   O2             1.024e-013  1.024e-013   -12.990   -12.990     0.000     31.65
-
-------------------------------Saturation indices-------------------------------
-
-	Phase               SI   log IAP   log K(323 K, 123 atm)
-
-	CH4(g)         -106.88   -109.76   -2.87  CH4
-	CO2(g)            1.73      0.07   -1.65  CO2	 Pressure 121.9 atm, phi 0.541.
-	H2(g)           -32.90    -36.03   -3.14  H2
-	H2O(g)           -0.89     -0.01    0.88  H2O	 Pressure   0.7 atm, phi 0.192.
-	O2(g)            -9.89    -12.99   -3.10  O2
-
-
-Reaction step 16.
-
-Using solution 1.	
-Using gas phase 1.	
-Using temperature 2.	
-Using reaction 1.	
-
-Reaction 1.	
-
-	 1.000e+000 moles of the following reaction have been added:
-
-	                 Relative
-	Reactant            moles
-
-	CO2                  1.00000
-
-	                 Relative
-	Element             moles
-	C                    1.00000
-	O                    2.00000
-
------------------------------------Gas phase-----------------------------------
-
-Total pressure: 132.19      atmospheres          (Peng-Robinson calculation)
-    Gas volume:  1.00e+000 liters
-  Molar volume:  7.20e-002 liters/mole
-   P * Vm / RT:  0.35909  (Compressibility Factor Z) 
-
-                                                        Moles in gas
-                                            ----------------------------------
-Component         log P           P    phi     Initial       Final       Delta
-
-CO2(g)             2.12  1.314e+002  0.516  1.282e+001  1.380e+001  9.799e-001
-H2O(g)            -0.12  7.671e-001  0.170  7.076e-002  8.056e-002  9.798e-003
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	C                1.200e+000  1.198e+000
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   3.087      Charge balance
-                                       pe  =  13.270      Adjusted to redox equilibrium
-       Specific Conductance (uS/cm, 50 oC) = 531
-                          Density (g/cm3)  =   1.01401
-                               Volume (L)  =   1.09466
-                        Activity of water  =   0.980
-                           Ionic strength  =  8.449e-004
-                       Mass of water (kg)  =  9.985e-001
-                 Total alkalinity (eq/kg)  =  1.217e-009
-                       Total CO2 (mol/kg)  =  1.200e+000
-                      Temperature (deg C)  =  50.00
-                           Pressure (atm)  = 132.19
-                  Electrical balance (eq)  = -1.215e-009
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  22
-                                  Total H  = 1.108513e+002
-                                  Total O  = 5.782185e+001
-
-----------------------------Distribution of species----------------------------
-
-                                               Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
-
-   H+             8.449e-004  8.177e-004    -3.073    -3.087    -0.014      0.00
-   OH-            7.569e-011  7.314e-011   -10.121   -10.136    -0.015     -3.94
-   H2O            5.551e+001  9.796e-001     1.744    -0.009     0.000     18.13
-C(-4)        0.000e+000
-   CH4            0.000e+000  0.000e+000  -109.703  -109.703     0.000     32.22
-C(4)         1.200e+000
-   CO2            1.199e+000  1.199e+000     0.079     0.079     0.000     26.61
-   HCO3-          8.449e-004  8.168e-004    -3.073    -3.088    -0.015     25.84
-   CO3-2          8.799e-011  7.688e-011   -10.056   -10.114    -0.059     -2.40
-H(0)         1.884e-036
-   H2             9.419e-037  9.421e-037   -36.026   -36.026     0.000     28.53
-O(0)         1.933e-013
-   O2             9.664e-014  9.665e-014   -13.015   -13.015     0.000     31.63
-
-------------------------------Saturation indices-------------------------------
-
-	Phase               SI   log IAP   log K(323 K, 132 atm)
-
-	CH4(g)         -106.84   -109.70   -2.87  CH4
-	CO2(g)            1.73      0.08   -1.65  CO2	 Pressure 131.4 atm, phi 0.516.
-	H2(g)           -32.89    -36.03   -3.14  H2
-	H2O(g)           -0.89     -0.01    0.88  H2O	 Pressure   0.8 atm, phi 0.170.
-	O2(g)            -9.91    -13.01   -3.11  O2
-
-
-Reaction step 17.
-
-Using solution 1.	
-Using gas phase 1.	
-Using temperature 2.	
-Using reaction 1.	
-
-Reaction 1.	
-
-	 1.000e+000 moles of the following reaction have been added:
-
-	                 Relative
-	Reactant            moles
-
-	CO2                  1.00000
-
-	                 Relative
-	Element             moles
-	C                    1.00000
-	O                    2.00000
-
------------------------------------Gas phase-----------------------------------
-
-Total pressure: 144.55      atmospheres          (Peng-Robinson calculation)
-    Gas volume:  1.00e+000 liters
-  Molar volume:  6.73e-002 liters/mole
-   P * Vm / RT:  0.36659  (Compressibility Factor Z) 
-
-                                                        Moles in gas
-                                            ----------------------------------
-Component         log P           P    phi     Initial       Final       Delta
-
-CO2(g)             2.16  1.437e+002  0.488  1.380e+001  1.478e+001  9.766e-001
-H2O(g)            -0.05  8.840e-001  0.148  8.056e-002  9.094e-002  1.038e-002
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	C                1.224e+000  1.221e+000
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   3.081      Charge balance
-                                       pe  =  13.276      Adjusted to redox equilibrium
-       Specific Conductance (uS/cm, 50 oC) = 539
-                          Density (g/cm3)  =   1.01478
-                               Volume (L)  =   1.09578
-                        Activity of water  =   0.979
-                           Ionic strength  =  8.571e-004
-                       Mass of water (kg)  =  9.983e-001
-                 Total alkalinity (eq/kg)  =  1.218e-009
-                       Total CO2 (mol/kg)  =  1.224e+000
-                      Temperature (deg C)  =  50.00
-                           Pressure (atm)  = 144.55
-                  Electrical balance (eq)  = -1.216e-009
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  61
-                                  Total H  = 1.108306e+002
-                                  Total O  = 5.785824e+001
-
-----------------------------Distribution of species----------------------------
-
-                                               Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
-
-   H+             8.571e-004  8.294e-004    -3.067    -3.081    -0.014      0.00
-   OH-            7.538e-011  7.282e-011   -10.123   -10.138    -0.015     -3.96
-   H2O            5.551e+001  9.792e-001     1.744    -0.009     0.000     18.12
-C(-4)        0.000e+000
-   CH4            0.000e+000  0.000e+000  -109.697  -109.697     0.000     32.22
-C(4)         1.224e+000
-   CO2            1.223e+000  1.223e+000     0.087     0.087     0.000     26.72
-   HCO3-          8.571e-004  8.285e-004    -3.067    -3.082    -0.015     25.86
-   CO3-2          8.920e-011  7.786e-011   -10.050   -10.109    -0.059     -2.30
-H(0)         1.865e-036
-   H2             9.325e-037  9.327e-037   -36.030   -36.030     0.000     28.52
-O(0)         1.923e-013
-   O2             9.614e-014  9.616e-014   -13.017   -13.017     0.000     31.61
-
-------------------------------Saturation indices-------------------------------
-
-	Phase               SI   log IAP   log K(323 K, 145 atm)
-
-	CH4(g)         -106.84   -109.70   -2.85  CH4
-	CO2(g)            1.73      0.09   -1.65  CO2	 Pressure 143.7 atm, phi 0.488.
-	H2(g)           -32.89    -36.03   -3.14  H2
-	H2O(g)           -0.88     -0.01    0.87  H2O	 Pressure   0.9 atm, phi 0.148.
-	O2(g)            -9.90    -13.02   -3.12  O2
-
-
-Reaction step 18.
-
-Using solution 1.	
-Using gas phase 1.	
-Using temperature 2.	
-Using reaction 1.	
-
-Reaction 1.	
-
-	 1.000e+000 moles of the following reaction have been added:
-
-	                 Relative
-	Reactant            moles
-
-	CO2                  1.00000
-
-	                 Relative
-	Element             moles
-	C                    1.00000
-	O                    2.00000
-
------------------------------------Gas phase-----------------------------------
-
-Total pressure: 160.38      atmospheres          (Peng-Robinson calculation)
-    Gas volume:  1.00e+000 liters
-  Molar volume:  6.31e-002 liters/mole
-   P * Vm / RT:  0.38152  (Compressibility Factor Z) 
-
-                                                        Moles in gas
-                                            ----------------------------------
-Component         log P           P    phi     Initial       Final       Delta
-
-CO2(g)             2.20  1.594e+002  0.457  1.478e+001  1.575e+001  9.728e-001
-H2O(g)             0.01  1.030e+000  0.129  9.094e-002  1.018e-001  1.087e-002
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	C                1.251e+000  1.249e+000
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   3.074      Charge balance
-                                       pe  =  13.282      Adjusted to redox equilibrium
-       Specific Conductance (uS/cm, 50 oC) = 548
-                          Density (g/cm3)  =   1.01572
-                               Volume (L)  =   1.09707
-                        Activity of water  =   0.979
-                           Ionic strength  =  8.719e-004
-                       Mass of water (kg)  =  9.982e-001
-                 Total alkalinity (eq/kg)  =  1.225e-009
-                       Total CO2 (mol/kg)  =  1.251e+000
-                      Temperature (deg C)  =  50.00
-                           Pressure (atm)  = 160.38
-                  Electrical balance (eq)  = -1.223e-009
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  55
-                                  Total H  = 1.108088e+002
-                                  Total O  = 5.790177e+001
-
-----------------------------Distribution of species----------------------------
-
-                                               Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
-
-   H+             8.719e-004  8.435e-004    -3.060    -3.074    -0.014      0.00
-   OH-            7.509e-011  7.252e-011   -10.124   -10.140    -0.015     -3.97
-   H2O            5.551e+001  9.787e-001     1.744    -0.009     0.000     18.11
-C(-4)        0.000e+000
-   CH4            0.000e+000  0.000e+000  -109.691  -109.691     0.000     32.22
-C(4)         1.251e+000
-   CO2            1.250e+000  1.250e+000     0.097     0.097     0.000     26.86
-   HCO3-          8.719e-004  8.426e-004    -3.060    -3.074    -0.015     25.88
-   CO3-2          9.074e-011  7.913e-011   -10.042   -10.102    -0.059     -2.18
-H(0)         1.840e-036
-   H2             9.202e-037  9.204e-037   -36.036   -36.036     0.000     28.51
-O(0)         1.912e-013
-   O2             9.560e-014  9.562e-014   -13.020   -13.019     0.000     31.58
-
-------------------------------Saturation indices-------------------------------
-
-	Phase               SI   log IAP   log K(323 K, 160 atm)
-
-	CH4(g)         -106.85   -109.69   -2.84  CH4
-	CO2(g)            1.74      0.10   -1.64  CO2	 Pressure 159.4 atm, phi 0.457.
-	H2(g)           -32.90    -36.04   -3.14  H2
-	H2O(g)           -0.88     -0.01    0.87  H2O	 Pressure   1.0 atm, phi 0.129.
-	O2(g)            -9.89    -13.02   -3.12  O2
-
-
-Reaction step 19.
-
-Using solution 1.	
-Using gas phase 1.	
-Using temperature 2.	
-Using reaction 1.	
-
-Reaction 1.	
-
-	 1.000e+000 moles of the following reaction have been added:
-
-	                 Relative
-	Reactant            moles
-
-	CO2                  1.00000
-
-	                 Relative
-	Element             moles
-	C                    1.00000
-	O                    2.00000
-
------------------------------------Gas phase-----------------------------------
-
-Total pressure: 180.54      atmospheres          (Peng-Robinson calculation)
-    Gas volume:  1.00e+000 liters
-  Molar volume:  5.94e-002 liters/mole
-   P * Vm / RT:  0.40446  (Compressibility Factor Z) 
-
-                                                        Moles in gas
-                                            ----------------------------------
-Component         log P           P    phi     Initial       Final       Delta
-
-CO2(g)             2.25  1.793e+002  0.426  1.575e+001  1.672e+001  9.686e-001
-H2O(g)             0.08  1.213e+000  0.111  1.018e-001  1.131e-001  1.125e-002
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	C                1.283e+000  1.280e+000
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   3.065      Charge balance
-                                       pe  =  13.297      Adjusted to redox equilibrium
-       Specific Conductance (uS/cm, 50 oC) = 559
-                          Density (g/cm3)  =   1.01686
-                               Volume (L)  =   1.09852
-                        Activity of water  =   0.978
-                           Ionic strength  =  8.898e-004
-                       Mass of water (kg)  =  9.979e-001
-                 Total alkalinity (eq/kg)  =  1.225e-009
-                       Total CO2 (mol/kg)  =  1.283e+000
-                      Temperature (deg C)  =  50.00
-                           Pressure (atm)  = 180.54
-                  Electrical balance (eq)  = -1.223e-009
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  71
-                                  Total H  = 1.107863e+002
-                                  Total O  = 5.795340e+001
-
-----------------------------Distribution of species----------------------------
-
-                                               Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
-
-   H+             8.898e-004  8.606e-004    -3.051    -3.065    -0.014      0.00
-   OH-            7.484e-011  7.225e-011   -10.126   -10.141    -0.015     -3.99
-   H2O            5.551e+001  9.782e-001     1.744    -0.010     0.000     18.09
-C(-4)        0.000e+000
-   CH4            0.000e+000  0.000e+000  -109.742  -109.742     0.000     32.22
-C(4)         1.283e+000
-   CO2            1.282e+000  1.282e+000     0.108     0.108     0.000     27.03
-   HCO3-          8.898e-004  8.596e-004    -3.051    -3.066    -0.015     25.90
-   CO3-2          9.273e-011  8.077e-011   -10.033   -10.093    -0.060     -2.03
-H(0)         1.750e-036
-   H2             8.752e-037  8.754e-037   -36.058   -36.058     0.000     28.51
-O(0)         2.029e-013
-   O2             1.015e-013  1.015e-013   -12.994   -12.994     0.000     31.53
-
-------------------------------Saturation indices-------------------------------
-
-	Phase               SI   log IAP   log K(323 K, 181 atm)
-
-	CH4(g)         -106.92   -109.74   -2.82  CH4
-	CO2(g)            1.74      0.11   -1.64  CO2	 Pressure 179.3 atm, phi 0.426.
-	H2(g)           -32.92    -36.06   -3.14  H2
-	H2O(g)           -0.87     -0.01    0.86  H2O	 Pressure   1.2 atm, phi 0.111.
-	O2(g)            -9.86    -12.99   -3.14  O2
-
-
-Reaction step 20.
-
-Using solution 1.	
-Using gas phase 1.	
-Using temperature 2.	
-Using reaction 1.	
-
-Reaction 1.	
-
-	 1.000e+000 moles of the following reaction have been added:
-
-	                 Relative
-	Reactant            moles
-
-	CO2                  1.00000
-
-	                 Relative
-	Element             moles
-	C                    1.00000
-	O                    2.00000
-
------------------------------------Gas phase-----------------------------------
-
-Total pressure: 205.97      atmospheres          (Peng-Robinson calculation)
-    Gas volume:  1.00e+000 liters
-  Molar volume:  5.62e-002 liters/mole
-   P * Vm / RT:  0.43616  (Compressibility Factor Z) 
-
-                                                        Moles in gas
-                                            ----------------------------------
-Component         log P           P    phi     Initial       Final       Delta
-
-CO2(g)             2.31  2.045e+002  0.395  1.672e+001  1.768e+001  9.640e-001
-H2O(g)             0.16  1.441e+000  0.095  1.131e-001  1.246e-001  1.149e-002
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	C                1.319e+000  1.316e+000
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   3.055      Charge balance
-                                       pe  =  13.307      Adjusted to redox equilibrium
-       Specific Conductance (uS/cm, 50 oC) = 573
-                          Density (g/cm3)  =   1.01821
-                               Volume (L)  =   1.10015
-                        Activity of water  =   0.978
-                           Ionic strength  =  9.113e-004
-                       Mass of water (kg)  =  9.977e-001
-                 Total alkalinity (eq/kg)  =  1.226e-009
-                       Total CO2 (mol/kg)  =  1.319e+000
-                      Temperature (deg C)  =  50.00
-                           Pressure (atm)  = 205.97
-                  Electrical balance (eq)  = -1.223e-009
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  77
-                                  Total H  = 1.107633e+002
-                                  Total O  = 5.801399e+001
-
-----------------------------Distribution of species----------------------------
-
-                                               Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
-
-   H+             9.113e-004  8.811e-004    -3.040    -3.055    -0.015      0.00
-   OH-            7.464e-011  7.204e-011   -10.127   -10.142    -0.015     -4.01
-   H2O            5.551e+001  9.776e-001     1.744    -0.010     0.000     18.07
-C(-4)        0.000e+000
-   CH4            0.000e+000  0.000e+000  -109.743  -109.743     0.000     32.22
-C(4)         1.319e+000
-   CO2            1.318e+000  1.319e+000     0.120     0.120     0.000     27.25
-   HCO3-          9.113e-004  8.800e-004    -3.040    -3.055    -0.015     25.94
-   CO3-2          9.526e-011  8.286e-011   -10.021   -10.082    -0.061     -1.85
-H(0)         1.706e-036
-   H2             8.528e-037  8.530e-037   -36.069   -36.069     0.000     28.49
-O(0)         2.031e-013
-   O2             1.015e-013  1.015e-013   -12.993   -12.993     0.000     31.48
-
-------------------------------Saturation indices-------------------------------
-
-	Phase               SI   log IAP   log K(323 K, 206 atm)
-
-	CH4(g)         -106.94   -109.74   -2.80  CH4
-	CO2(g)            1.75      0.12   -1.63  CO2	 Pressure 204.5 atm, phi 0.395.
-	H2(g)           -32.93    -36.07   -3.14  H2
-	H2O(g)           -0.87     -0.01    0.86  H2O	 Pressure   1.4 atm, phi 0.095.
-	O2(g)            -9.84    -12.99   -3.15  O2
-
-
-Reaction step 21.
-
-Using solution 1.	
-Using gas phase 1.	
-Using temperature 2.	
-Using reaction 1.	
-
-Reaction 1.	
-
-	 1.000e+000 moles of the following reaction have been added:
-
-	                 Relative
-	Reactant            moles
-
-	CO2                  1.00000
-
-	                 Relative
-	Element             moles
-	C                    1.00000
-	O                    2.00000
-
------------------------------------Gas phase-----------------------------------
-
-Total pressure: 237.81      atmospheres          (Peng-Robinson calculation)
-    Gas volume:  1.00e+000 liters
-  Molar volume:  5.33e-002 liters/mole
-   P * Vm / RT:  0.47756  (Compressibility Factor Z) 
-
-                                                        Moles in gas
-                                            ----------------------------------
-Component         log P           P    phi     Initial       Final       Delta
-
-CO2(g)             2.37  2.361e+002  0.365  1.768e+001  1.864e+001  9.591e-001
-H2O(g)             0.24  1.724e+000  0.081  1.246e-001  1.361e-001  1.157e-002
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	C                1.360e+000  1.357e+000
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   3.043      Charge balance
-                                       pe  =  13.320      Adjusted to redox equilibrium
-       Specific Conductance (uS/cm, 50 oC) = 589
-                          Density (g/cm3)  =   1.01982
-                               Volume (L)  =   1.10194
-                        Activity of water  =   0.977
-                           Ionic strength  =  9.371e-004
-                       Mass of water (kg)  =  9.975e-001
-                 Total alkalinity (eq/kg)  =  1.226e-009
-                       Total CO2 (mol/kg)  =  1.360e+000
-                      Temperature (deg C)  =  50.00
-                           Pressure (atm)  = 237.81
-                  Electrical balance (eq)  = -1.223e-009
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  89
-                                  Total H  = 1.107402e+002
-                                  Total O  = 5.808417e+001
-
-----------------------------Distribution of species----------------------------
-
-                                               Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
-
-   H+             9.371e-004  9.057e-004    -3.028    -3.043    -0.015      0.00
-   OH-            7.454e-011  7.191e-011   -10.128   -10.143    -0.016     -4.04
-   H2O            5.551e+001  9.769e-001     1.744    -0.010     0.000     18.05
-C(-4)        0.000e+000
-   CH4            0.000e+000  0.000e+000  -109.756  -109.756     0.000     32.22
-C(4)         1.360e+000
-   CO2            1.359e+000  1.360e+000     0.133     0.133     0.000     27.52
-   HCO3-          9.371e-004  9.046e-004    -3.028    -3.044    -0.015     25.98
-   CO3-2          9.849e-011  8.553e-011   -10.007   -10.068    -0.061     -1.62
-H(0)         1.642e-036
-   H2             8.212e-037  8.214e-037   -36.086   -36.085     0.000     28.48
-O(0)         2.054e-013
-   O2             1.027e-013  1.027e-013   -12.988   -12.988     0.000     31.42
-
-------------------------------Saturation indices-------------------------------
-
-	Phase               SI   log IAP   log K(323 K, 238 atm)
-
-	CH4(g)         -106.98   -109.76   -2.77  CH4
-	CO2(g)            1.75      0.13   -1.62  CO2	 Pressure 236.1 atm, phi 0.365.
-	H2(g)           -32.95    -36.09   -3.14  H2
-	H2O(g)           -0.86     -0.01    0.85  H2O	 Pressure   1.7 atm, phi 0.081.
-	O2(g)            -9.82    -12.99   -3.17  O2
-
-
-Reaction step 22.
-
-WARNING: Numerical method failed, switching to numerical derivatives.
-WARNING: Maximum iterations exceeded, 100
-
-WARNING: Numerical method failed with this set of convergence parameters.
-
-WARNING: Trying smaller step size, pe step size 10, 5 ... 
-
-Using solution 1.	
-Using gas phase 1.	
-Using temperature 2.	
-Using reaction 1.	
-
-Reaction 1.	
-
-	 1.000e+000 moles of the following reaction have been added:
-
-	                 Relative
-	Reactant            moles
-
-	CO2                  1.00000
-
-	                 Relative
-	Element             moles
-	C                    1.00000
-	O                    2.00000
-
------------------------------------Gas phase-----------------------------------
-
-Total pressure: 277.42      atmospheres          (Peng-Robinson calculation)
-    Gas volume:  1.00e+000 liters
-  Molar volume:  5.06e-002 liters/mole
-   P * Vm / RT:  0.52985  (Compressibility Factor Z) 
-
-                                                        Moles in gas
-                                            ----------------------------------
-Component         log P           P    phi     Initial       Final       Delta
-
-CO2(g)             2.44  2.753e+002  0.338  1.864e+001  1.960e+001  9.542e-001
-H2O(g)             0.32  2.074e+000  0.069  1.361e-001  1.476e-001  1.146e-002
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	C                1.407e+000  1.403e+000
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   3.029      Charge balance
-                                       pe  =  13.739      Adjusted to redox equilibrium
-       Specific Conductance (uS/cm, 50 oC) = 608
-                          Density (g/cm3)  =   1.02170
-                               Volume (L)  =   1.10387
-                        Activity of water  =   0.976
-                           Ionic strength  =  9.682e-004
-                       Mass of water (kg)  =  9.973e-001
-                 Total alkalinity (eq/kg)  =  1.227e-009
-                       Total CO2 (mol/kg)  =  1.407e+000
-                      Temperature (deg C)  =  50.00
-                           Pressure (atm)  = 277.42
-                  Electrical balance (eq)  = -1.223e-009
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  16
-                                  Total H  = 1.107173e+002
-                                  Total O  = 5.816425e+001
-
-----------------------------Distribution of species----------------------------
-
-                                               Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
-
-   H+             9.682e-004  9.354e-004    -3.014    -3.029    -0.015      0.00
-   OH-            7.458e-011  7.191e-011   -10.127   -10.143    -0.016     -4.08
-   H2O            5.551e+001  9.761e-001     1.744    -0.011     0.000     18.02
-C(-4)        0.000e+000
-   CH4            0.000e+000  0.000e+000  -113.006  -113.005     0.000     32.22
-C(4)         1.407e+000
-   CO2            1.406e+000  1.406e+000     0.148     0.148     0.000     27.84
-   HCO3-          9.682e-004  9.342e-004    -3.014    -3.030    -0.016     26.03
-   CO3-2          1.026e-010  8.891e-011    -9.989   -10.051    -0.062     -1.34
-H(0)         2.438e-037
-   H2             1.219e-037  1.219e-037   -36.914   -36.914     0.000     28.47
-O(0)         8.612e-012
-   O2             4.306e-012  4.307e-012   -11.366   -11.366     0.000     31.34
-
-------------------------------Saturation indices-------------------------------
-
-	Phase               SI   log IAP   log K(323 K, 277 atm)
-
-	CH4(g)         -110.27   -113.01   -2.74  CH4
-	CO2(g)            1.76      0.15   -1.61  CO2	 Pressure 275.3 atm, phi 0.338.
-	H2(g)           -33.78    -36.91   -3.14  H2
-	H2O(g)           -0.84     -0.01    0.83  H2O	 Pressure   2.1 atm, phi 0.069.
-	O2(g)            -8.17    -11.37   -3.19  O2
-
-
-Reaction step 23.
-
-Using solution 1.	
-Using gas phase 1.	
-Using temperature 2.	
-Using reaction 1.	
-
-Reaction 1.	
-
-	 1.000e+000 moles of the following reaction have been added:
-
-	                 Relative
-	Reactant            moles
-
-	CO2                  1.00000
-
-	                 Relative
-	Element             moles
-	C                    1.00000
-	O                    2.00000
-
------------------------------------Gas phase-----------------------------------
-
-Total pressure: 326.43      atmospheres          (Peng-Robinson calculation)
-    Gas volume:  1.00e+000 liters
-  Molar volume:  4.83e-002 liters/mole
-   P * Vm / RT:  0.59453  (Compressibility Factor Z) 
-
-                                                        Moles in gas
-                                            ----------------------------------
-Component         log P           P    phi     Initial       Final       Delta
-
-CO2(g)             2.51  3.239e+002  0.315  1.960e+001  2.055e+001  9.496e-001
-H2O(g)             0.40  2.502e+000  0.059  1.476e-001  1.587e-001  1.113e-002
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	C                1.457e+000  1.453e+000
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   3.013      Charge balance
-                                       pe  =  13.754      Adjusted to redox equilibrium
-       Specific Conductance (uS/cm, 50 oC) = 632
-                          Density (g/cm3)  =   1.02390
-                               Volume (L)  =   1.10589
-                        Activity of water  =   0.975
-                           Ionic strength  =  1.006e-003
-                       Mass of water (kg)  =  9.971e-001
-                 Total alkalinity (eq/kg)  =  1.227e-009
-                       Total CO2 (mol/kg)  =  1.457e+000
-                      Temperature (deg C)  =  50.00
-                           Pressure (atm)  = 326.43
-                  Electrical balance (eq)  = -1.223e-009
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  19
-                                  Total H  = 1.106950e+002
-                                  Total O  = 5.825401e+001
-
-----------------------------Distribution of species----------------------------
-
-                                               Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
-
-   H+             1.006e-003  9.711e-004    -2.998    -3.013    -0.015      0.00
-   OH-            7.481e-011  7.210e-011   -10.126   -10.142    -0.016     -4.12
-   H2O            5.551e+001  9.752e-001     1.744    -0.011     0.000     17.98
-C(-4)        0.000e+000
-   CH4            0.000e+000  0.000e+000  -113.013  -113.013     0.000     32.22
-C(4)         1.457e+000
-   CO2            1.456e+000  1.457e+000     0.163     0.163     0.000     28.23
-   HCO3-          1.006e-003  9.699e-004    -2.998    -3.013    -0.016     26.09
-   CO3-2          1.078e-010  9.320e-011    -9.968   -10.031    -0.063     -1.00
-H(0)         2.323e-037
-   H2             1.161e-037  1.162e-037   -36.935   -36.935     0.000     28.45
-O(0)         8.607e-012
-   O2             4.303e-012  4.304e-012   -11.366   -11.366     0.000     31.25
-
-------------------------------Saturation indices-------------------------------
-
-	Phase               SI   log IAP   log K(323 K, 326 atm)
-
-	CH4(g)         -110.32   -113.01   -2.69  CH4
-	CO2(g)            1.76      0.16   -1.59  CO2	 Pressure 323.9 atm, phi 0.315.
-	H2(g)           -33.80    -36.93   -3.14  H2
-	H2O(g)           -0.83     -0.01    0.82  H2O	 Pressure   2.5 atm, phi 0.059.
-	O2(g)            -8.14    -11.37   -3.22  O2
-
-
-Reaction step 24.
-
-Using solution 1.	
-Using gas phase 1.	
-Using temperature 2.	
-Using reaction 1.	
-
-Reaction 1.	
-
-	 1.000e+000 moles of the following reaction have been added:
-
-	                 Relative
-	Reactant            moles
-
-	CO2                  1.00000
-
-	                 Relative
-	Element             moles
-	C                    1.00000
-	O                    2.00000
-
------------------------------------Gas phase-----------------------------------
-
-Total pressure: 386.88      atmospheres          (Peng-Robinson calculation)
-    Gas volume:  1.00e+000 liters
-  Molar volume:  4.62e-002 liters/mole
-   P * Vm / RT:  0.67352  (Compressibility Factor Z) 
-
-                                                        Moles in gas
-                                            ----------------------------------
-Component         log P           P    phi     Initial       Final       Delta
-
-CO2(g)             2.58  3.839e+002  0.296  2.055e+001  2.149e+001  9.455e-001
-H2O(g)             0.48  3.023e+000  0.051  1.587e-001  1.693e-001  1.055e-002
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	C                1.512e+000  1.508e+000
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   2.994      Charge balance
-                                       pe  =  13.772      Adjusted to redox equilibrium
-       Specific Conductance (uS/cm, 50 oC) = 660
-                          Density (g/cm3)  =   1.02643
-                               Volume (L)  =   1.10792
-                        Activity of water  =   0.974
-                           Ionic strength  =  1.051e-003
-                       Mass of water (kg)  =  9.969e-001
-                 Total alkalinity (eq/kg)  =  1.227e-009
-                       Total CO2 (mol/kg)  =  1.512e+000
-                      Temperature (deg C)  =  50.00
-                           Pressure (atm)  = 386.88
-                  Electrical balance (eq)  = -1.223e-009
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  21
-                                  Total H  = 1.106739e+002
-                                  Total O  = 5.835241e+001
-
-----------------------------Distribution of species----------------------------
-
-                                               Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
-
-   H+             1.051e-003  1.014e-003    -2.978    -2.994    -0.015      0.00
-   OH-            7.531e-011  7.253e-011   -10.123   -10.139    -0.016     -4.16
-   H2O            5.551e+001  9.743e-001     1.744    -0.011     0.000     17.94
-C(-4)        0.000e+000
-   CH4            0.000e+000  0.000e+000  -113.025  -113.025     0.000     32.22
-C(4)         1.512e+000
-   CO2            1.511e+000  1.512e+000     0.179     0.179     0.000     28.69
-   HCO3-          1.051e-003  1.013e-003    -2.978    -2.994    -0.016     26.16
-   CO3-2          1.144e-010  9.866e-011    -9.942   -10.006    -0.064     -0.60
-H(0)         2.186e-037
-   H2             1.093e-037  1.093e-037   -36.961   -36.961     0.000     28.42
-O(0)         8.617e-012
-   O2             4.308e-012  4.310e-012   -11.366   -11.366     0.000     31.14
-
-------------------------------Saturation indices-------------------------------
-
-	Phase               SI   log IAP   log K(323 K, 387 atm)
-
-	CH4(g)         -110.38   -113.02   -2.64  CH4
-	CO2(g)            1.76      0.18   -1.58  CO2	 Pressure 383.9 atm, phi 0.296.
-	H2(g)           -33.82    -36.96   -3.14  H2
-	H2O(g)           -0.81     -0.01    0.80  H2O	 Pressure   3.0 atm, phi 0.051.
-	O2(g)            -8.11    -11.37   -3.26  O2
-
-
-Reaction step 25.
-
-Using solution 1.	
-Using gas phase 1.	
-Using temperature 2.	
-Using reaction 1.	
-
-Reaction 1.	
-
-	 1.000e+000 moles of the following reaction have been added:
-
-	                 Relative
-	Reactant            moles
-
-	CO2                  1.00000
-
-	                 Relative
-	Element             moles
-	C                    1.00000
-	O                    2.00000
-
------------------------------------Gas phase-----------------------------------
-
-Total pressure: 461.38      atmospheres          (Peng-Robinson calculation)
-    Gas volume:  1.00e+000 liters
-  Molar volume:  4.42e-002 liters/mole
-   P * Vm / RT:  0.76939  (Compressibility Factor Z) 
-
-                                                        Moles in gas
-                                            ----------------------------------
-Component         log P           P    phi     Initial       Final       Delta
-
-CO2(g)             2.66  4.577e+002  0.282  2.149e+001  2.244e+001  9.428e-001
-H2O(g)             0.56  3.651e+000  0.044  1.693e-001  1.789e-001  9.688e-003
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	C                1.570e+000  1.565e+000
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   2.972      Charge balance
-                                       pe  =  13.793      Adjusted to redox equilibrium
-       Specific Conductance (uS/cm, 50 oC) = 694
-                          Density (g/cm3)  =   1.02933
-                               Volume (L)  =   1.10979
-                        Activity of water  =   0.973
-                           Ionic strength  =  1.106e-003
-                       Mass of water (kg)  =  9.968e-001
-                 Total alkalinity (eq/kg)  =  1.227e-009
-                       Total CO2 (mol/kg)  =  1.570e+000
-                      Temperature (deg C)  =  50.00
-                           Pressure (atm)  = 461.38
-                  Electrical balance (eq)  = -1.223e-009
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  23
-                                  Total H  = 1.106545e+002
-                                  Total O  = 5.845704e+001
-
-----------------------------Distribution of species----------------------------
-
-                                               Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
-
-   H+             1.106e-003  1.067e-003    -2.956    -2.972    -0.016      0.00
-   OH-            7.618e-011  7.330e-011   -10.118   -10.135    -0.017     -4.22
-   H2O            5.551e+001  9.733e-001     1.744    -0.012     0.000     17.89
-C(-4)        0.000e+000
-   CH4            0.000e+000  0.000e+000  -113.042  -113.042     0.000     32.22
-C(4)         1.570e+000
-   CO2            1.569e+000  1.569e+000     0.196     0.196     0.000     29.24
-   HCO3-          1.106e-003  1.065e-003    -2.956    -2.973    -0.016     26.25
-   CO3-2          1.228e-010  1.056e-010    -9.911    -9.976    -0.066     -0.12
-H(0)         2.029e-037
-   H2             1.015e-037  1.015e-037   -36.994   -36.994     0.000     28.40
-O(0)         8.631e-012
-   O2             4.316e-012  4.317e-012   -11.365   -11.365     0.000     31.01
-
-------------------------------Saturation indices-------------------------------
-
-	Phase               SI   log IAP   log K(323 K, 461 atm)
-
-	CH4(g)         -110.46   -113.04   -2.58  CH4
-	CO2(g)            1.76      0.20   -1.56  CO2	 Pressure 457.7 atm, phi 0.282.
-	H2(g)           -33.86    -36.99   -3.14  H2
-	H2O(g)           -0.79     -0.01    0.78  H2O	 Pressure   3.7 atm, phi 0.044.
-	O2(g)            -8.07    -11.36   -3.30  O2
-
-
-Reaction step 26.
-
-Using solution 1.	
-Using gas phase 1.	
-Using temperature 2.	
-Using reaction 1.	
-
-Reaction 1.	
-
-	 1.000e+000 moles of the following reaction have been added:
-
-	                 Relative
-	Reactant            moles
-
-	CO2                  1.00000
-
-	                 Relative
-	Element             moles
-	C                    1.00000
-	O                    2.00000
-
------------------------------------Gas phase-----------------------------------
-
-Total pressure: 553.39      atmospheres          (Peng-Robinson calculation)
-    Gas volume:  1.00e+000 liters
-  Molar volume:  4.24e-002 liters/mole
-   P * Vm / RT:  0.88558  (Compressibility Factor Z) 
-
-                                                        Moles in gas
-                                            ----------------------------------
-Component         log P           P    phi     Initial       Final       Delta
-
-CO2(g)             2.74  5.490e+002  0.274  2.244e+001  2.338e+001  9.426e-001
-H2O(g)             0.64  4.402e+000  0.039  1.789e-001  1.875e-001  8.515e-003
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	C                1.628e+000  1.622e+000
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   2.946      Charge balance
-                                       pe  =  13.817      Adjusted to redox equilibrium
-       Specific Conductance (uS/cm, 50 oC) = 736
-                          Density (g/cm3)  =   1.03265
-                               Volume (L)  =   1.11125
-                        Activity of water  =   0.972
-                           Ionic strength  =  1.174e-003
-                       Mass of water (kg)  =  9.966e-001
-                 Total alkalinity (eq/kg)  =  1.226e-009
-                       Total CO2 (mol/kg)  =  1.628e+000
-                      Temperature (deg C)  =  50.00
-                           Pressure (atm)  = 553.39
-                  Electrical balance (eq)  = -1.222e-009
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  30
-                                  Total H  = 1.106375e+002
-                                  Total O  = 5.856342e+001
-
-----------------------------Distribution of species----------------------------
-
-                                               Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
-
-   H+             1.174e-003  1.131e-003    -2.930    -2.946    -0.016      0.00
-   OH-            7.755e-011  7.455e-011   -10.110   -10.128    -0.017     -4.28
-   H2O            5.551e+001  9.723e-001     1.744    -0.012     0.000     17.82
-C(-4)        0.000e+000
-   CH4            0.000e+000  0.000e+000  -113.064  -113.063     0.000     32.22
-C(4)         1.628e+000
-   CO2            1.627e+000  1.627e+000     0.211     0.211     0.000     29.87
-   HCO3-          1.174e-003  1.130e-003    -2.930    -2.947    -0.017     26.35
-   CO3-2          1.338e-010  1.146e-010    -9.874    -9.941    -0.067      0.45
-H(0)         1.855e-037
-   H2             9.273e-038  9.276e-038   -37.033   -37.033     0.000     28.36
-O(0)         8.625e-012
-   O2             4.312e-012  4.314e-012   -11.365   -11.365     0.000     30.86
-
-------------------------------Saturation indices-------------------------------
-
-	Phase               SI   log IAP   log K(323 K, 553 atm)
-
-	CH4(g)         -110.56   -113.06   -2.51  CH4
-	CO2(g)            1.75      0.21   -1.54  CO2	 Pressure 549.0 atm, phi 0.274.
-	H2(g)           -33.90    -37.03   -3.14  H2
-	H2O(g)           -0.77     -0.01    0.75  H2O	 Pressure   4.4 atm, phi 0.039.
-	O2(g)            -8.01    -11.37   -3.35  O2
-
-
-Reaction step 27.
-
-Using solution 1.	
-Using gas phase 1.	
-Using temperature 2.	
-Using reaction 1.	
-
-Reaction 1.	
-
-	 1.000e+000 moles of the following reaction have been added:
-
-	                 Relative
-	Reactant            moles
-
-	CO2                  1.00000
-
-	                 Relative
-	Element             moles
-	C                    1.00000
-	O                    2.00000
-
------------------------------------Gas phase-----------------------------------
-
-Total pressure: 667.73      atmospheres          (Peng-Robinson calculation)
-    Gas volume:  1.00e+000 liters
-  Molar volume:  4.08e-002 liters/mole
-   P * Vm / RT:  1.02701  (Compressibility Factor Z) 
-
-                                                        Moles in gas
-                                            ----------------------------------
-Component         log P           P    phi     Initial       Final       Delta
-
-CO2(g)             2.82  6.624e+002  0.272  2.338e+001  2.432e+001  9.463e-001
-H2O(g)             0.72  5.295e+000  0.035  1.875e-001  1.944e-001  6.976e-003
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	C                1.682e+000  1.676e+000
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   2.917      Charge balance
-                                       pe  =  13.845      Adjusted to redox equilibrium
-       Specific Conductance (uS/cm, 50 oC) = 789
-                          Density (g/cm3)  =   1.03642
-                               Volume (L)  =   1.11190
-                        Activity of water  =   0.971
-                           Ionic strength  =  1.259e-003
-                       Mass of water (kg)  =  9.965e-001
-                 Total alkalinity (eq/kg)  =  1.226e-009
-                       Total CO2 (mol/kg)  =  1.682e+000
-                      Temperature (deg C)  =  50.00
-                           Pressure (atm)  = 667.73
-                  Electrical balance (eq)  = -1.222e-009
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  29
-                                  Total H  = 1.106236e+002
-                                  Total O  = 5.866378e+001
-
-----------------------------Distribution of species----------------------------
-
-                                               Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
-
-   H+             1.259e-003  1.212e-003    -2.900    -2.917    -0.017      0.00
-   OH-            7.963e-011  7.647e-011   -10.099   -10.117    -0.018     -4.35
-   H2O            5.551e+001  9.714e-001     1.744    -0.013     0.000     17.74
-C(-4)        0.000e+000
-   CH4            0.000e+000  0.000e+000  -113.094  -113.094     0.000     32.22
-C(4)         1.682e+000
-   CO2            1.681e+000  1.681e+000     0.225     0.226     0.000     30.61
-   HCO3-          1.259e-003  1.210e-003    -2.900    -2.917    -0.017     26.48
-   CO3-2          1.482e-010  1.264e-010    -9.829    -9.898    -0.069      1.12
-H(0)         1.658e-037
-   H2             8.289e-038  8.291e-038   -37.081   -37.081     0.000     28.33
-O(0)         8.632e-012
-   O2             4.316e-012  4.317e-012   -11.365   -11.365     0.000     30.68
-
-------------------------------Saturation indices-------------------------------
-
-	Phase               SI   log IAP   log K(323 K, 668 atm)
-
-	CH4(g)         -110.67   -113.09   -2.42  CH4
-	CO2(g)            1.74      0.23   -1.51  CO2	 Pressure 662.4 atm, phi 0.272.
-	H2(g)           -33.95    -37.08   -3.14  H2
-	H2O(g)           -0.73     -0.01    0.72  H2O	 Pressure   5.3 atm, phi 0.035.
-	O2(g)            -7.95    -11.36   -3.42  O2
-
-
-Reaction step 28.
-
-Using solution 1.	
-Using gas phase 1.	
-Using temperature 2.	
-Using reaction 1.	
-
-Reaction 1.	
-
-	 1.000e+000 moles of the following reaction have been added:
-
-	                 Relative
-	Reactant            moles
-
-	CO2                  1.00000
-
-	                 Relative
-	Element             moles
-	C                    1.00000
-	O                    2.00000
-
------------------------------------Gas phase-----------------------------------
-
-Total pressure: 811.50      atmospheres          (Peng-Robinson calculation)
-    Gas volume:  1.00e+000 liters
-  Molar volume:  3.92e-002 liters/mole
-   P * Vm / RT:  1.20102  (Compressibility Factor Z) 
-
-                                                        Moles in gas
-                                            ----------------------------------
-Component         log P           P    phi     Initial       Final       Delta
-
-CO2(g)             2.91  8.051e+002  0.278  2.432e+001  2.528e+001  9.569e-001
-H2O(g)             0.80  6.351e+000  0.032  1.944e-001  1.994e-001  4.991e-003
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	C                1.725e+000  1.719e+000
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   2.881      Charge balance
-                                       pe  =  13.877      Adjusted to redox equilibrium
-       Specific Conductance (uS/cm, 50 oC) = 856
-                          Density (g/cm3)  =   1.04075
-                               Volume (L)  =   1.11105
-                        Activity of water  =   0.971
-                           Ionic strength  =  1.367e-003
-                       Mass of water (kg)  =  9.964e-001
-                 Total alkalinity (eq/kg)  =  1.226e-009
-                       Total CO2 (mol/kg)  =  1.725e+000
-                      Temperature (deg C)  =  50.00
-                           Pressure (atm)  = 811.50
-                  Electrical balance (eq)  = -1.221e-009
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  33
-                                  Total H  = 1.106136e+002
-                                  Total O  = 5.874504e+001
-
-----------------------------Distribution of species----------------------------
-
-                                               Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
-
-   H+             1.367e-003  1.314e-003    -2.864    -2.881    -0.017      0.00
-   OH-            8.276e-011  7.937e-011   -10.082   -10.100    -0.018     -4.42
-   H2O            5.551e+001  9.706e-001     1.744    -0.013     0.000     17.65
-C(-4)        0.000e+000
-   CH4            0.000e+000  0.000e+000  -113.135  -113.135     0.000     32.22
-C(4)         1.725e+000
-   CO2            1.724e+000  1.725e+000     0.237     0.237     0.000     31.47
-   HCO3-          1.367e-003  1.312e-003    -2.864    -2.882    -0.018     26.62
-   CO3-2          1.676e-010  1.422e-010    -9.776    -9.847    -0.071      1.90
-H(0)         1.441e-037
-   H2             7.203e-038  7.205e-038   -37.143   -37.142     0.000     28.29
-O(0)         8.644e-012
-   O2             4.322e-012  4.323e-012   -11.364   -11.364     0.000     30.48
-
-------------------------------Saturation indices-------------------------------
-
-	Phase               SI   log IAP   log K(323 K, 811 atm)
-
-	CH4(g)         -110.82   -113.13   -2.31  CH4
-	CO2(g)            1.72      0.24   -1.49  CO2	 Pressure 805.1 atm, phi 0.278.
-	H2(g)           -34.01    -37.14   -3.14  H2
-	H2O(g)           -0.69     -0.01    0.68  H2O	 Pressure   6.4 atm, phi 0.032.
-	O2(g)            -7.87    -11.36   -3.50  O2
-
-
-------------------
-End of simulation.
-------------------
-
-------------------------------------
-Reading input data for simulation 3.
-------------------------------------
-
-	USE solution 1
-	USE gas_phase 1
-	USE reaction 1
-	REACTION_TEMPERATURE 3
-	 75
-	USER_GRAPH 2
-	 -headings 75C
-	END
------------------------------------------
-Beginning of batch-reaction calculations.
------------------------------------------
-
-Reaction step 1.
-
-WARNING: Element C is contained in gas CO2(g) (which has 0.0 mass),
-but is not in solution or other phases.
-Using solution 1.	
-Using gas phase 1.	
-Using temperature 3.	
-Using reaction 1.	
-
-Reaction 1.	
-
-	 0.000e+000 moles of the following reaction have been added:
-
-	                 Relative
-	Reactant            moles
-
-	CO2                  1.00000
-
-	                 Relative
-	Element             moles
-	C                    1.00000
-	O                    2.00000
-
------------------------------------Gas phase-----------------------------------
-
-Total pressure:  0.38      atmospheres          (Peng-Robinson calculation)
-    Gas volume:  1.00e+000 liters
-  Molar volume:  7.51e+001 liters/mole
-   P * Vm / RT:  0.99605  (Compressibility Factor Z) 
-
-                                                        Moles in gas
-                                            ----------------------------------
-Component         log P           P    phi     Initial       Final       Delta
-
-CO2(g)           -99.99  0.000e+000  1.000  0.000e+000  0.000e+000  0.000e+000
-H2O(g)            -0.42  3.792e-001  0.996  0.000e+000  1.332e-002  1.332e-002
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	Pure water     
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   6.344      Charge balance
-                                       pe  =   7.913      Adjusted to redox equilibrium
-       Specific Conductance (uS/cm, 75 oC) = 0
-                          Density (g/cm3)  =   0.97481
-                               Volume (L)  =   1.02560
-                        Activity of water  =   1.000
-                           Ionic strength  =  4.534e-007
-                       Mass of water (kg)  =  9.998e-001
-                 Total alkalinity (eq/kg)  =  1.217e-009
-                    Total carbon (mol/kg)  =  0.000e+000
-                       Total CO2 (mol/kg)  =  0.000e+000
-                      Temperature (deg C)  =  75.00
-                           Pressure (atm)  =  0.38
-                  Electrical balance (eq)  = -1.217e-009
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.13
-                               Iterations  =  19
-                                  Total H  = 1.109858e+002
-                                  Total O  = 5.549289e+001
-
-----------------------------Distribution of species----------------------------
-
-                                               Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
-
-   OH-            4.540e-007  4.536e-007    -6.343    -6.343    -0.000     -4.48
-   H+             4.528e-007  4.524e-007    -6.344    -6.344    -0.000      0.00
-   H2O            5.551e+001  1.000e+000     1.744    -0.000     0.000     18.48
-H(0)         2.829e-032
-   H2             1.415e-032  1.415e-032   -31.849   -31.849     0.000     28.58
-O(0)         2.745e-015
-   O2             1.372e-015  1.372e-015   -14.863   -14.863     0.000     32.99
-
-------------------------------Saturation indices-------------------------------
-
-	Phase               SI   log IAP   log K(348 K,   0 atm)
-
-	H2(g)           -28.72    -31.85   -3.13  H2
-	H2O(g)           -0.42     -0.00    0.42  H2O	 Pressure   0.4 atm, phi 0.996.
-	O2(g)           -11.76    -14.86   -3.10  O2
-
-
-Reaction step 2.
-
-Using solution 1.	
-Using gas phase 1.	
-Using temperature 3.	
-Using reaction 1.	
-
-Reaction 1.	
-
-	 1.000e+000 moles of the following reaction have been added:
-
-	                 Relative
-	Reactant            moles
-
-	CO2                  1.00000
-
-	                 Relative
-	Element             moles
-	C                    1.00000
-	O                    2.00000
-
------------------------------------Gas phase-----------------------------------
-
-Total pressure: 20.22      atmospheres          (Peng-Robinson calculation)
-    Gas volume:  1.00e+000 liters
-  Molar volume:  1.31e+000 liters/mole
-   P * Vm / RT:  0.92873  (Compressibility Factor Z) 
-
-                                                        Moles in gas
-                                            ----------------------------------
-Component         log P           P    phi     Initial       Final       Delta
-
-CO2(g)             1.30  1.978e+001  0.933  0.000e+000  7.456e-001  7.456e-001
-H2O(g)            -0.36  4.352e-001  0.875  1.332e-002  1.640e-002  3.078e-003
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	C                2.544e-001  2.544e-001
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   3.457      Charge balance
-                                       pe  =  10.810      Adjusted to redox equilibrium
-       Specific Conductance (uS/cm, 75 oC) = 326
-                          Density (g/cm3)  =   0.98108
-                               Volume (L)  =   1.04310
-                        Activity of water  =   0.996
-                           Ionic strength  =  3.573e-004
-                       Mass of water (kg)  =  9.997e-001
-                 Total alkalinity (eq/kg)  =  1.216e-009
-                       Total CO2 (mol/kg)  =  2.544e-001
-                      Temperature (deg C)  =  75.00
-                           Pressure (atm)  = 20.22
-                  Electrical balance (eq)  = -1.216e-009
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  32
-                                  Total H  = 1.109796e+002
-                                  Total O  = 5.599852e+001
-
-----------------------------Distribution of species----------------------------
-
-                                               Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
-
-   H+             3.573e-004  3.491e-004    -3.447    -3.457    -0.010      0.00
-   OH-            6.089e-010  5.945e-010    -9.215    -9.226    -0.010     -4.52
-   H2O            5.551e+001  9.957e-001     1.744    -0.002     0.000     18.46
-C(-4)        0.000e+000
-   CH4            0.000e+000  0.000e+000   -96.541   -96.541     0.000     32.22
-C(4)         2.544e-001
-   CO2            2.541e-001  2.541e-001    -0.595    -0.595     0.000     22.79
-   HCO3-          3.573e-004  3.489e-004    -3.447    -3.457    -0.010     25.59
-   CO3-2          8.408e-011  7.646e-011   -10.075   -10.117    -0.041     -4.97
-H(0)         2.653e-032
-   H2             1.327e-032  1.327e-032   -31.877   -31.877     0.000     28.57
-O(0)         2.985e-015
-   O2             1.492e-015  1.492e-015   -14.826   -14.826     0.000     32.93
-
-------------------------------Saturation indices-------------------------------
-
-	Phase               SI   log IAP   log K(348 K,  20 atm)
-
-	CH4(g)          -93.50    -96.54   -3.04  CH4
-	CO2(g)            1.25     -0.60   -1.85  CO2	 Pressure  19.8 atm, phi 0.933.
-	H2(g)           -28.74    -31.88   -3.13  H2
-	H2O(g)           -0.42     -0.00    0.42  H2O	 Pressure   0.4 atm, phi 0.875.
-	O2(g)           -11.72    -14.83   -3.11  O2
-
-
-Reaction step 3.
-
-Using solution 1.	
-Using gas phase 1.	
-Using temperature 3.	
-Using reaction 1.	
-
-Reaction 1.	
-
-	 1.000e+000 moles of the following reaction have been added:
-
-	                 Relative
-	Reactant            moles
-
-	CO2                  1.00000
-
-	                 Relative
-	Element             moles
-	C                    1.00000
-	O                    2.00000
-
------------------------------------Gas phase-----------------------------------
-
-Total pressure: 38.63      atmospheres          (Peng-Robinson calculation)
-    Gas volume:  1.00e+000 liters
-  Molar volume:  6.38e-001 liters/mole
-   P * Vm / RT:  0.86269  (Compressibility Factor Z) 
-
-                                                        Moles in gas
-                                            ----------------------------------
-Component         log P           P    phi     Initial       Final       Delta
-
-CO2(g)             1.58  3.813e+001  0.875  7.456e-001  1.547e+000  8.016e-001
-H2O(g)            -0.30  4.989e-001  0.770  1.640e-002  2.024e-002  3.840e-003
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	C                4.529e-001  4.528e-001
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   3.330      Charge balance
-                                       pe  =  11.398      Adjusted to redox equilibrium
-       Specific Conductance (uS/cm, 75 oC) = 438
-                          Density (g/cm3)  =   0.98595
-                               Volume (L)  =   1.05660
-                        Activity of water  =   0.992
-                           Ionic strength  =  4.802e-004
-                       Mass of water (kg)  =  9.996e-001
-                 Total alkalinity (eq/kg)  =  1.217e-009
-                       Total CO2 (mol/kg)  =  4.529e-001
-                      Temperature (deg C)  =  75.00
-                           Pressure (atm)  = 38.63
-                  Electrical balance (eq)  = -1.216e-009
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  25
-                                  Total H  = 1.109719e+002
-                                  Total O  = 5.639151e+001
-
-----------------------------Distribution of species----------------------------
-
-                                               Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
-
-   H+             4.802e-004  4.675e-004    -3.319    -3.330    -0.012      0.00
-   OH-            4.616e-010  4.490e-010    -9.336    -9.348    -0.012     -4.58
-   H2O            5.551e+001  9.923e-001     1.744    -0.003     0.000     18.45
-C(-4)        0.000e+000
-   CH4            0.000e+000  0.000e+000   -99.991   -99.991     0.000     32.22
-C(4)         4.529e-001
-   CO2            4.525e-001  4.525e-001    -0.344    -0.344     0.000     23.05
-   HCO3-          4.802e-004  4.672e-004    -3.319    -3.330    -0.012     25.63
-   CO3-2          8.696e-011  7.796e-011   -10.061   -10.108    -0.047     -4.79
-H(0)         3.112e-033
-   H2             1.556e-033  1.556e-033   -32.808   -32.808     0.000     28.56
-O(0)         2.082e-013
-   O2             1.041e-013  1.041e-013   -12.983   -12.982     0.000     32.88
-
-------------------------------Saturation indices-------------------------------
-
-	Phase               SI   log IAP   log K(348 K,  39 atm)
-
-	CH4(g)          -96.97    -99.99   -3.02  CH4
-	CO2(g)            1.50     -0.34   -1.84  CO2	 Pressure  38.1 atm, phi 0.875.
-	H2(g)           -29.68    -32.81   -3.13  H2
-	H2O(g)           -0.42     -0.00    0.41  H2O	 Pressure   0.5 atm, phi 0.770.
-	O2(g)            -9.86    -12.98   -3.12  O2
-
-
-Reaction step 4.
-
-Using solution 1.	
-Using gas phase 1.	
-Using temperature 3.	
-Using reaction 1.	
-
-Reaction 1.	
-
-	 1.000e+000 moles of the following reaction have been added:
-
-	                 Relative
-	Reactant            moles
-
-	CO2                  1.00000
-
-	                 Relative
-	Element             moles
-	C                    1.00000
-	O                    2.00000
-
------------------------------------Gas phase-----------------------------------
-
-Total pressure: 55.37      atmospheres          (Peng-Robinson calculation)
-    Gas volume:  1.00e+000 liters
-  Molar volume:  4.13e-001 liters/mole
-   P * Vm / RT:  0.80076  (Compressibility Factor Z) 
-
-                                                        Moles in gas
-                                            ----------------------------------
-Component         log P           P    phi     Initial       Final       Delta
-
-CO2(g)             1.74  5.480e+001  0.825  1.547e+000  2.395e+000  8.481e-001
-H2O(g)            -0.24  5.705e-001  0.679  2.024e-002  2.494e-002  4.695e-003
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	C                6.049e-001  6.047e-001
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   3.266      Charge balance
-                                       pe  =  11.464      Adjusted to redox equilibrium
-       Specific Conductance (uS/cm, 75 oC) = 508
-                          Density (g/cm3)  =   0.98968
-                               Volume (L)  =   1.06680
-                        Activity of water  =   0.990
-                           Ionic strength  =  5.580e-004
-                       Mass of water (kg)  =  9.995e-001
-                 Total alkalinity (eq/kg)  =  1.217e-009
-                       Total CO2 (mol/kg)  =  6.049e-001
-                      Temperature (deg C)  =  75.00
-                           Pressure (atm)  = 55.37
-                  Electrical balance (eq)  = -1.216e-009
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  21
-                                  Total H  = 1.109626e+002
-                                  Total O  = 5.669061e+001
-
-----------------------------Distribution of species----------------------------
-
-                                               Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
-
-   H+             5.580e-004  5.423e-004    -3.253    -3.266    -0.012      0.00
-   OH-            4.032e-010  3.914e-010    -9.394    -9.407    -0.013     -4.64
-   H2O            5.551e+001  9.897e-001     1.744    -0.004     0.000     18.43
-C(-4)        0.000e+000
-   CH4            0.000e+000  0.000e+000   -99.884   -99.883     0.000     32.22
-C(4)         6.049e-001
-   CO2            6.044e-001  6.045e-001    -0.219    -0.219     0.000     23.28
-   HCO3-          5.580e-004  5.419e-004    -3.253    -3.266    -0.013     25.67
-   CO3-2          8.921e-011  7.933e-011   -10.050   -10.101    -0.051     -4.62
-H(0)         3.045e-033
-   H2             1.523e-033  1.523e-033   -32.817   -32.817     0.000     28.55
-O(0)         2.097e-013
-   O2             1.048e-013  1.049e-013   -12.979   -12.979     0.000     32.83
-
-------------------------------Saturation indices-------------------------------
-
-	Phase               SI   log IAP   log K(348 K,  55 atm)
-
-	CH4(g)          -96.88    -99.88   -3.00  CH4
-	CO2(g)            1.62     -0.22   -1.84  CO2	 Pressure  54.8 atm, phi 0.825.
-	H2(g)           -29.68    -32.82   -3.13  H2
-	H2O(g)           -0.41     -0.00    0.41  H2O	 Pressure   0.6 atm, phi 0.679.
-	O2(g)            -9.85    -12.98   -3.13  O2
-
-
-Reaction step 5.
-
-Using solution 1.	
-Using gas phase 1.	
-Using temperature 3.	
-Using reaction 1.	
-
-Reaction 1.	
-
-	 1.000e+000 moles of the following reaction have been added:
-
-	                 Relative
-	Reactant            moles
-
-	CO2                  1.00000
-
-	                 Relative
-	Element             moles
-	C                    1.00000
-	O                    2.00000
-
------------------------------------Gas phase-----------------------------------
-
-Total pressure: 70.36      atmospheres          (Peng-Robinson calculation)
-    Gas volume:  1.00e+000 liters
-  Molar volume:  3.02e-001 liters/mole
-   P * Vm / RT:  0.74391  (Compressibility Factor Z) 
-
-                                                        Moles in gas
-                                            ----------------------------------
-Component         log P           P    phi     Initial       Final       Delta
-
-CO2(g)             1.84  6.971e+001  0.782  2.395e+000  3.280e+000  8.849e-001
-H2O(g)            -0.19  6.498e-001  0.600  2.494e-002  3.057e-002  5.638e-003
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	C                7.202e-001  7.198e-001
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   3.226      Charge balance
-                                       pe  =  11.505      Adjusted to redox equilibrium
-       Specific Conductance (uS/cm, 75 oC) = 557
-                          Density (g/cm3)  =   0.99253
-                               Volume (L)  =   1.07443
-                        Activity of water  =   0.988
-                           Ionic strength  =  6.117e-004
-                       Mass of water (kg)  =  9.994e-001
-                 Total alkalinity (eq/kg)  =  1.217e-009
-                       Total CO2 (mol/kg)  =  7.202e-001
-                      Temperature (deg C)  =  75.00
-                           Pressure (atm)  = 70.36
-                  Electrical balance (eq)  = -1.216e-009
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  19
-                                  Total H  = 1.109513e+002
-                                  Total O  = 5.691516e+001
-
-----------------------------Distribution of species----------------------------
-
-                                               Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
-
-   H+             6.117e-004  5.938e-004    -3.213    -3.226    -0.013      0.00
-   OH-            3.725e-010  3.611e-010    -9.429    -9.442    -0.014     -4.69
-   H2O            5.551e+001  9.877e-001     1.744    -0.005     0.000     18.42
-C(-4)        0.000e+000
-   CH4            0.000e+000  0.000e+000   -99.835   -99.835     0.000     32.22
-C(4)         7.202e-001
-   CO2            7.196e-001  7.197e-001    -0.143    -0.143     0.000     23.48
-   HCO3-          6.117e-004  5.933e-004    -3.213    -3.227    -0.013     25.70
-   CO3-2          9.108e-011  8.058e-011   -10.041   -10.094    -0.053     -4.48
-H(0)         2.968e-033
-   H2             1.484e-033  1.484e-033   -32.829   -32.828     0.000     28.54
-O(0)         2.138e-013
-   O2             1.069e-013  1.069e-013   -12.971   -12.971     0.000     32.79
-
-------------------------------Saturation indices-------------------------------
-
-	Phase               SI   log IAP   log K(348 K,  70 atm)
-
-	CH4(g)          -96.84    -99.83   -2.99  CH4
-	CO2(g)            1.69     -0.14   -1.83  CO2	 Pressure  69.7 atm, phi 0.782.
-	H2(g)           -29.70    -32.83   -3.13  H2
-	H2O(g)           -0.41     -0.01    0.40  H2O	 Pressure   0.6 atm, phi 0.600.
-	O2(g)            -9.83    -12.97   -3.14  O2
-
-
-Reaction step 6.
-
-Using solution 1.	
-Using gas phase 1.	
-Using temperature 3.	
-Using reaction 1.	
-
-Reaction 1.	
-
-	 1.000e+000 moles of the following reaction have been added:
-
-	                 Relative
-	Reactant            moles
-
-	CO2                  1.00000
-
-	                 Relative
-	Element             moles
-	C                    1.00000
-	O                    2.00000
-
------------------------------------Gas phase-----------------------------------
-
-Total pressure: 83.71      atmospheres          (Peng-Robinson calculation)
-    Gas volume:  1.00e+000 liters
-  Molar volume:  2.36e-001 liters/mole
-   P * Vm / RT:  0.69269  (Compressibility Factor Z) 
-
-                                                        Moles in gas
-                                            ----------------------------------
-Component         log P           P    phi     Initial       Final       Delta
-
-CO2(g)             1.92  8.298e+001  0.745  3.280e+000  4.193e+000  9.128e-001
-H2O(g)            -0.13  7.367e-001  0.533  3.057e-002  3.723e-002  6.652e-003
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	C                8.075e-001  8.069e-001
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   3.200      Charge balance
-                                       pe  =  11.524      Adjusted to redox equilibrium
-       Specific Conductance (uS/cm, 75 oC) = 592
-                          Density (g/cm3)  =   0.99472
-                               Volume (L)  =   1.08010
-                        Activity of water  =   0.986
-                           Ionic strength  =  6.504e-004
-                       Mass of water (kg)  =  9.993e-001
-                 Total alkalinity (eq/kg)  =  1.221e-009
-                       Total CO2 (mol/kg)  =  8.075e-001
-                      Temperature (deg C)  =  75.00
-                           Pressure (atm)  = 83.71
-                  Electrical balance (eq)  = -1.220e-009
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  19
-                                  Total H  = 1.109380e+002
-                                  Total O  = 5.708286e+001
-
-----------------------------Distribution of species----------------------------
-
-                                               Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
-
-   H+             6.504e-004  6.308e-004    -3.187    -3.200    -0.013      0.00
-   OH-            3.543e-010  3.431e-010    -9.451    -9.465    -0.014     -4.73
-   H2O            5.551e+001  9.863e-001     1.744    -0.006     0.000     18.41
-C(-4)        0.000e+000
-   CH4            0.000e+000  0.000e+000   -99.735   -99.735     0.000     32.22
-C(4)         8.075e-001
-   CO2            8.068e-001  8.070e-001    -0.093    -0.093     0.000     23.66
-   HCO3-          6.504e-004  6.302e-004    -3.187    -3.200    -0.014     25.72
-   CO3-2          9.267e-011  8.169e-011   -10.033   -10.088    -0.055     -4.36
-H(0)         3.028e-033
-   H2             1.514e-033  1.514e-033   -32.820   -32.820     0.000     28.54
-O(0)         1.999e-013
-   O2             9.994e-014  9.996e-014   -13.000   -13.000     0.000     32.75
-
-------------------------------Saturation indices-------------------------------
-
-	Phase               SI   log IAP   log K(348 K,  84 atm)
-
-	CH4(g)          -96.76    -99.74   -2.98  CH4
-	CO2(g)            1.73     -0.09   -1.83  CO2	 Pressure  83.0 atm, phi 0.745.
-	H2(g)           -29.69    -32.82   -3.13  H2
-	H2O(g)           -0.41     -0.01    0.40  H2O	 Pressure   0.7 atm, phi 0.533.
-	O2(g)            -9.86    -13.00   -3.14  O2
-
-
-Reaction step 7.
-
-Using solution 1.	
-Using gas phase 1.	
-Using temperature 3.	
-Using reaction 1.	
-
-Reaction 1.	
-
-	 1.000e+000 moles of the following reaction have been added:
-
-	                 Relative
-	Reactant            moles
-
-	CO2                  1.00000
-
-	                 Relative
-	Element             moles
-	C                    1.00000
-	O                    2.00000
-
------------------------------------Gas phase-----------------------------------
-
-Total pressure: 95.64      atmospheres          (Peng-Robinson calculation)
-    Gas volume:  1.00e+000 liters
-  Molar volume:  1.93e-001 liters/mole
-   P * Vm / RT:  0.64738  (Compressibility Factor Z) 
-
-                                                        Moles in gas
-                                            ----------------------------------
-Component         log P           P    phi     Initial       Final       Delta
-
-CO2(g)             1.98  9.481e+001  0.714  4.193e+000  5.126e+000  9.333e-001
-H2O(g)            -0.08  8.313e-001  0.476  3.723e-002  4.495e-002  7.722e-003
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	C                8.744e-001  8.737e-001
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   3.181      Charge balance
-                                       pe  =  11.544      Adjusted to redox equilibrium
-       Specific Conductance (uS/cm, 75 oC) = 618
-                          Density (g/cm3)  =   0.99642
-                               Volume (L)  =   1.08434
-                        Activity of water  =   0.985
-                           Ionic strength  =  6.793e-004
-                       Mass of water (kg)  =  9.992e-001
-                 Total alkalinity (eq/kg)  =  1.220e-009
-                       Total CO2 (mol/kg)  =  8.744e-001
-                      Temperature (deg C)  =  75.00
-                           Pressure (atm)  = 95.64
-                  Electrical balance (eq)  = -1.219e-009
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  23
-                                  Total H  = 1.109225e+002
-                                  Total O  = 5.720860e+001
-
-----------------------------Distribution of species----------------------------
-
-                                               Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
-
-   H+             6.793e-004  6.585e-004    -3.168    -3.181    -0.014      0.00
-   OH-            3.426e-010  3.316e-010    -9.465    -9.479    -0.014     -4.77
-   H2O            5.551e+001  9.851e-001     1.744    -0.007     0.000     18.40
-C(-4)        0.000e+000
-   CH4            0.000e+000  0.000e+000   -99.714   -99.714     0.000     32.22
-C(4)         8.744e-001
-   CO2            8.737e-001  8.738e-001    -0.059    -0.059     0.000     23.82
-   HCO3-          6.793e-004  6.578e-004    -3.168    -3.182    -0.014     25.75
-   CO3-2          9.405e-011  8.270e-011   -10.027   -10.082    -0.056     -4.25
-H(0)         2.981e-033
-   H2             1.490e-033  1.491e-033   -32.827   -32.827     0.000     28.53
-O(0)         2.013e-013
-   O2             1.006e-013  1.007e-013   -12.997   -12.997     0.000     32.72
-
-------------------------------Saturation indices-------------------------------
-
-	Phase               SI   log IAP   log K(348 K,  96 atm)
-
-	CH4(g)          -96.75    -99.71   -2.97  CH4
-	CO2(g)            1.76     -0.06   -1.82  CO2	 Pressure  94.8 atm, phi 0.714.
-	H2(g)           -29.69    -32.83   -3.13  H2
-	H2O(g)           -0.40     -0.01    0.40  H2O	 Pressure   0.8 atm, phi 0.476.
-	O2(g)            -9.85    -13.00   -3.15  O2
-
-
-Reaction step 8.
-
-Using solution 1.	
-Using gas phase 1.	
-Using temperature 3.	
-Using reaction 1.	
-
-Reaction 1.	
-
-	 1.000e+000 moles of the following reaction have been added:
-
-	                 Relative
-	Reactant            moles
-
-	CO2                  1.00000
-
-	                 Relative
-	Element             moles
-	C                    1.00000
-	O                    2.00000
-
------------------------------------Gas phase-----------------------------------
-
-Total pressure: 106.45      atmospheres          (Peng-Robinson calculation)
-    Gas volume:  1.00e+000 liters
-  Molar volume:  1.63e-001 liters/mole
-   P * Vm / RT:  0.60806  (Compressibility Factor Z) 
-
-                                                        Moles in gas
-                                            ----------------------------------
-Component         log P           P    phi     Initial       Final       Delta
-
-CO2(g)             2.02  1.055e+002  0.686  5.126e+000  6.074e+000  9.478e-001
-H2O(g)            -0.03  9.343e-001  0.426  4.495e-002  5.378e-002  8.833e-003
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	C                9.268e-001  9.259e-001
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   3.168      Charge balance
-                                       pe  =  11.554      Adjusted to redox equilibrium
-       Specific Conductance (uS/cm, 75 oC) = 638
-                          Density (g/cm3)  =   0.99779
-                               Volume (L)  =   1.08756
-                        Activity of water  =   0.984
-                           Ionic strength  =  7.017e-004
-                       Mass of water (kg)  =  9.990e-001
-                 Total alkalinity (eq/kg)  =  1.221e-009
-                       Total CO2 (mol/kg)  =  9.268e-001
-                      Temperature (deg C)  =  75.00
-                           Pressure (atm)  = 106.45
-                  Electrical balance (eq)  = -1.220e-009
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  27
-                                  Total H  = 1.109049e+002
-                                  Total O  = 5.730418e+001
-
-----------------------------Distribution of species----------------------------
-
-                                               Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
-
-   H+             7.017e-004  6.799e-004    -3.154    -3.168    -0.014      0.00
-   OH-            3.346e-010  3.237e-010    -9.475    -9.490    -0.014     -4.81
-   H2O            5.551e+001  9.842e-001     1.744    -0.007     0.000     18.39
-C(-4)        0.000e+000
-   CH4            0.000e+000  0.000e+000   -99.664   -99.664     0.000     32.22
-C(4)         9.268e-001
-   CO2            9.261e-001  9.262e-001    -0.033    -0.033     0.000     23.97
-   HCO3-          7.017e-004  6.792e-004    -3.154    -3.168    -0.014     25.77
-   CO3-2          9.528e-011  8.362e-011   -10.021   -10.078    -0.057     -4.16
-H(0)         3.003e-033
-   H2             1.501e-033  1.501e-033   -32.824   -32.823     0.000     28.53
-O(0)         1.941e-013
-   O2             9.705e-014  9.706e-014   -13.013   -13.013     0.000     32.69
-
-------------------------------Saturation indices-------------------------------
-
-	Phase               SI   log IAP   log K(348 K, 106 atm)
-
-	CH4(g)          -96.70    -99.66   -2.96  CH4
-	CO2(g)            1.79     -0.03   -1.82  CO2	 Pressure 105.5 atm, phi 0.686.
-	H2(g)           -29.69    -32.82   -3.13  H2
-	H2O(g)           -0.40     -0.01    0.39  H2O	 Pressure   0.9 atm, phi 0.426.
-	O2(g)            -9.86    -13.01   -3.16  O2
-
-
-Reaction step 9.
-
-Using solution 1.	
-Using gas phase 1.	
-Using temperature 3.	
-Using reaction 1.	
-
-Reaction 1.	
-
-	 1.000e+000 moles of the following reaction have been added:
-
-	                 Relative
-	Reactant            moles
-
-	CO2                  1.00000
-
-	                 Relative
-	Element             moles
-	C                    1.00000
-	O                    2.00000
-
------------------------------------Gas phase-----------------------------------
-
-Total pressure: 116.50      atmospheres          (Peng-Robinson calculation)
-    Gas volume:  1.00e+000 liters
-  Molar volume:  1.41e-001 liters/mole
-   P * Vm / RT:  0.57471  (Compressibility Factor Z) 
-
-                                                        Moles in gas
-                                            ----------------------------------
-Component         log P           P    phi     Initial       Final       Delta
-
-CO2(g)             2.06  1.155e+002  0.662  6.074e+000  7.032e+000  9.578e-001
-H2O(g)             0.02  1.047e+000  0.382  5.378e-002  6.375e-002  9.970e-003
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	C                9.692e-001  9.681e-001
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   3.157      Charge balance
-                                       pe  =  11.561      Adjusted to redox equilibrium
-       Specific Conductance (uS/cm, 75 oC) = 655
-                          Density (g/cm3)  =   0.99892
-                               Volume (L)  =   1.09008
-                        Activity of water  =   0.984
-                           Ionic strength  =  7.199e-004
-                       Mass of water (kg)  =  9.988e-001
-                 Total alkalinity (eq/kg)  =  1.221e-009
-                       Total CO2 (mol/kg)  =  9.692e-001
-                      Temperature (deg C)  =  75.00
-                           Pressure (atm)  = 116.50
-                  Electrical balance (eq)  = -1.220e-009
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  30
-                                  Total H  = 1.108849e+002
-                                  Total O  = 5.737868e+001
-
-----------------------------Distribution of species----------------------------
-
-                                               Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
-
-   H+             7.199e-004  6.972e-004    -3.143    -3.157    -0.014      0.00
-   OH-            3.289e-010  3.180e-010    -9.483    -9.498    -0.015     -4.84
-   H2O            5.551e+001  9.835e-001     1.744    -0.007     0.000     18.38
-C(-4)        0.000e+000
-   CH4            0.000e+000  0.000e+000   -99.620   -99.620     0.000     32.22
-C(4)         9.692e-001
-   CO2            9.685e-001  9.687e-001    -0.014    -0.014     0.000     24.10
-   HCO3-          7.199e-004  6.965e-004    -3.143    -3.157    -0.014     25.79
-   CO3-2          9.641e-011  8.448e-011   -10.016   -10.073    -0.057     -4.07
-H(0)         3.025e-033
-   H2             1.513e-033  1.513e-033   -32.820   -32.820     0.000     28.52
-O(0)         1.874e-013
-   O2             9.370e-014  9.371e-014   -13.028   -13.028     0.000     32.67
-
-------------------------------Saturation indices-------------------------------
-
-	Phase               SI   log IAP   log K(348 K, 117 atm)
-
-	CH4(g)          -96.67    -99.62   -2.95  CH4
-	CO2(g)            1.80     -0.01   -1.82  CO2	 Pressure 115.5 atm, phi 0.662.
-	H2(g)           -29.69    -32.82   -3.13  H2
-	H2O(g)           -0.40     -0.01    0.39  H2O	 Pressure   1.0 atm, phi 0.382.
-	O2(g)            -9.87    -13.03   -3.16  O2
-
-
-Reaction step 10.
-
-Using solution 1.	
-Using gas phase 1.	
-Using temperature 3.	
-Using reaction 1.	
-
-Reaction 1.	
-
-	 1.000e+000 moles of the following reaction have been added:
-
-	                 Relative
-	Reactant            moles
-
-	CO2                  1.00000
-
-	                 Relative
-	Element             moles
-	C                    1.00000
-	O                    2.00000
-
------------------------------------Gas phase-----------------------------------
-
-Total pressure: 126.18      atmospheres          (Peng-Robinson calculation)
-    Gas volume:  1.00e+000 liters
-  Molar volume:  1.24e-001 liters/mole
-   P * Vm / RT:  0.54724  (Compressibility Factor Z) 
-
-                                                        Moles in gas
-                                            ----------------------------------
-Component         log P           P    phi     Initial       Final       Delta
-
-CO2(g)             2.10  1.250e+002  0.639  7.032e+000  7.996e+000  9.643e-001
-H2O(g)             0.07  1.170e+000  0.344  6.375e-002  7.487e-002  1.112e-002
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	C                1.005e+000  1.004e+000
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   3.148      Charge balance
-                                       pe  =  11.567      Adjusted to redox equilibrium
-       Specific Conductance (uS/cm, 75 oC) = 669
-                          Density (g/cm3)  =   0.99991
-                               Volume (L)  =   1.09213
-                        Activity of water  =   0.983
-                           Ionic strength  =  7.353e-004
-                       Mass of water (kg)  =  9.986e-001
-                 Total alkalinity (eq/kg)  =  1.221e-009
-                       Total CO2 (mol/kg)  =  1.005e+000
-                      Temperature (deg C)  =  75.00
-                           Pressure (atm)  = 126.18
-                  Electrical balance (eq)  = -1.219e-009
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  30
-                                  Total H  = 1.108627e+002
-                                  Total O  = 5.743891e+001
-
-----------------------------Distribution of species----------------------------
-
-                                               Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
-
-   H+             7.353e-004  7.120e-004    -3.134    -3.148    -0.014      0.00
-   OH-            3.246e-010  3.137e-010    -9.489    -9.503    -0.015     -4.87
-   H2O            5.551e+001  9.829e-001     1.744    -0.007     0.000     18.38
-C(-4)        0.000e+000
-   CH4            0.000e+000  0.000e+000   -99.588   -99.588     0.000     32.22
-C(4)         1.005e+000
-   CO2            1.004e+000  1.005e+000     0.002     0.002     0.000     24.22
-   HCO3-          7.353e-004  7.112e-004    -3.134    -3.148    -0.014     25.81
-   CO3-2          9.748e-011  8.531e-011   -10.011   -10.069    -0.058     -3.98
-H(0)         3.034e-033
-   H2             1.517e-033  1.517e-033   -32.819   -32.819     0.000     28.52
-O(0)         1.828e-013
-   O2             9.140e-014  9.141e-014   -13.039   -13.039     0.000     32.64
-
-------------------------------Saturation indices-------------------------------
-
-	Phase               SI   log IAP   log K(348 K, 126 atm)
-
-	CH4(g)          -96.65    -99.59   -2.94  CH4
-	CO2(g)            1.81      0.00   -1.81  CO2	 Pressure 125.0 atm, phi 0.639.
-	H2(g)           -29.69    -32.82   -3.13  H2
-	H2O(g)           -0.40     -0.01    0.39  H2O	 Pressure   1.2 atm, phi 0.344.
-	O2(g)            -9.87    -13.04   -3.17  O2
-
-
-Reaction step 11.
-
-Using solution 1.	
-Using gas phase 1.	
-Using temperature 3.	
-Using reaction 1.	
-
-Reaction 1.	
-
-	 1.000e+000 moles of the following reaction have been added:
-
-	                 Relative
-	Reactant            moles
-
-	CO2                  1.00000
-
-	                 Relative
-	Element             moles
-	C                    1.00000
-	O                    2.00000
-
------------------------------------Gas phase-----------------------------------
-
-Total pressure: 135.92      atmospheres          (Peng-Robinson calculation)
-    Gas volume:  1.00e+000 liters
-  Molar volume:  1.10e-001 liters/mole
-   P * Vm / RT:  0.52559  (Compressibility Factor Z) 
-
-                                                        Moles in gas
-                                            ----------------------------------
-Component         log P           P    phi     Initial       Final       Delta
-
-CO2(g)             2.13  1.346e+002  0.618  7.996e+000  8.965e+000  9.683e-001
-H2O(g)             0.12  1.308e+000  0.309  7.487e-002  8.712e-002  1.226e-002
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	C                1.037e+000  1.035e+000
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   3.140      Charge balance
-                                       pe  =  11.574      Adjusted to redox equilibrium
-       Specific Conductance (uS/cm, 75 oC) = 681
-                          Density (g/cm3)  =   1.00081
-                               Volume (L)  =   1.09386
-                        Activity of water  =   0.982
-                           Ionic strength  =  7.492e-004
-                       Mass of water (kg)  =  9.984e-001
-                 Total alkalinity (eq/kg)  =  1.221e-009
-                       Total CO2 (mol/kg)  =  1.037e+000
-                      Temperature (deg C)  =  75.00
-                           Pressure (atm)  = 135.92
-                  Electrical balance (eq)  = -1.219e-009
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  29
-                                  Total H  = 1.108382e+002
-                                  Total O  = 5.749000e+001
-
-----------------------------Distribution of species----------------------------
-
-                                               Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
-
-   H+             7.492e-004  7.252e-004    -3.125    -3.140    -0.014      0.00
-   OH-            3.211e-010  3.103e-010    -9.493    -9.508    -0.015     -4.90
-   H2O            5.551e+001  9.824e-001     1.744    -0.008     0.000     18.37
-C(-4)        0.000e+000
-   CH4            0.000e+000  0.000e+000   -99.570   -99.570     0.000     32.22
-C(4)         1.037e+000
-   CO2            1.036e+000  1.037e+000     0.016     0.016     0.000     24.35
-   HCO3-          7.492e-004  7.245e-004    -3.125    -3.140    -0.015     25.83
-   CO3-2          9.855e-011  8.615e-011   -10.006   -10.065    -0.058     -3.90
-H(0)         3.023e-033
-   H2             1.511e-033  1.512e-033   -32.821   -32.821     0.000     28.51
-O(0)         1.807e-013
-   O2             9.035e-014  9.036e-014   -13.044   -13.044     0.000     32.62
-
-------------------------------Saturation indices-------------------------------
-
-	Phase               SI   log IAP   log K(348 K, 136 atm)
-
-	CH4(g)          -96.64    -99.57   -2.93  CH4
-	CO2(g)            1.82      0.02   -1.81  CO2	 Pressure 134.6 atm, phi 0.618.
-	H2(g)           -29.69    -32.82   -3.13  H2
-	H2O(g)           -0.39     -0.01    0.39  H2O	 Pressure   1.3 atm, phi 0.309.
-	O2(g)            -9.87    -13.04   -3.17  O2
-
-
-Reaction step 12.
-
-Using solution 1.	
-Using gas phase 1.	
-Using temperature 3.	
-Using reaction 1.	
-
-Reaction 1.	
-
-	 1.000e+000 moles of the following reaction have been added:
-
-	                 Relative
-	Reactant            moles
-
-	CO2                  1.00000
-
-	                 Relative
-	Element             moles
-	C                    1.00000
-	O                    2.00000
-
------------------------------------Gas phase-----------------------------------
-
-Total pressure: 146.14      atmospheres          (Peng-Robinson calculation)
-    Gas volume:  1.00e+000 liters
-  Molar volume:  9.96e-002 liters/mole
-   P * Vm / RT:  0.50973  (Compressibility Factor Z) 
-
-                                                        Moles in gas
-                                            ----------------------------------
-Component         log P           P    phi     Initial       Final       Delta
-
-CO2(g)             2.16  1.447e+002  0.597  8.965e+000  9.935e+000  9.704e-001
-H2O(g)             0.17  1.463e+000  0.278  8.712e-002  1.005e-001  1.337e-002
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	C                1.067e+000  1.065e+000
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   3.132      Charge balance
-                                       pe  =  11.582      Adjusted to redox equilibrium
-       Specific Conductance (uS/cm, 75 oC) = 693
-                          Density (g/cm3)  =   1.00168
-                               Volume (L)  =   1.09542
-                        Activity of water  =   0.982
-                           Ionic strength  =  7.625e-004
-                       Mass of water (kg)  =  9.982e-001
-                 Total alkalinity (eq/kg)  =  1.222e-009
-                       Total CO2 (mol/kg)  =  1.067e+000
-                      Temperature (deg C)  =  75.00
-                           Pressure (atm)  = 146.14
-                  Electrical balance (eq)  = -1.220e-009
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  26
-                                  Total H  = 1.108114e+002
-                                  Total O  = 5.753585e+001
-
-----------------------------Distribution of species----------------------------
-
-                                               Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
-
-   H+             7.625e-004  7.379e-004    -3.118    -3.132    -0.014      0.00
-   OH-            3.182e-010  3.074e-010    -9.497    -9.512    -0.015     -4.94
-   H2O            5.551e+001  9.818e-001     1.744    -0.008     0.000     18.36
-C(-4)        0.000e+000
-   CH4            0.000e+000  0.000e+000   -99.567   -99.567     0.000     32.22
-C(4)         1.067e+000
-   CO2            1.066e+000  1.066e+000     0.028     0.028     0.000     24.48
-   HCO3-          7.625e-004  7.371e-004    -3.118    -3.132    -0.015     25.85
-   CO3-2          9.967e-011  8.704e-011   -10.001   -10.060    -0.059     -3.81
-H(0)         2.986e-033
-   H2             1.493e-033  1.493e-033   -32.826   -32.826     0.000     28.51
-O(0)         1.815e-013
-   O2             9.073e-014  9.075e-014   -13.042   -13.042     0.000     32.59
-
-------------------------------Saturation indices-------------------------------
-
-	Phase               SI   log IAP   log K(348 K, 146 atm)
-
-	CH4(g)          -96.64    -99.57   -2.92  CH4
-	CO2(g)            1.83      0.03   -1.81  CO2	 Pressure 144.7 atm, phi 0.597.
-	H2(g)           -29.69    -32.83   -3.13  H2
-	H2O(g)           -0.39     -0.01    0.38  H2O	 Pressure   1.5 atm, phi 0.278.
-	O2(g)            -9.86    -13.04   -3.18  O2
-
-
-Reaction step 13.
-
-Using solution 1.	
-Using gas phase 1.	
-Using temperature 3.	
-Using reaction 1.	
-
-Reaction 1.	
-
-	 1.000e+000 moles of the following reaction have been added:
-
-	                 Relative
-	Reactant            moles
-
-	CO2                  1.00000
-
-	                 Relative
-	Element             moles
-	C                    1.00000
-	O                    2.00000
-
------------------------------------Gas phase-----------------------------------
-
-Total pressure: 157.33      atmospheres          (Peng-Robinson calculation)
-    Gas volume:  1.00e+000 liters
-  Molar volume:  9.07e-002 liters/mole
-   P * Vm / RT:  0.49969  (Compressibility Factor Z) 
-
-                                                        Moles in gas
-                                            ----------------------------------
-Component         log P           P    phi     Initial       Final       Delta
-
-CO2(g)             2.19  1.557e+002  0.576  9.935e+000  1.091e+001  9.710e-001
-H2O(g)             0.22  1.641e+000  0.250  1.005e-001  1.149e-001  1.443e-002
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	C                1.096e+000  1.094e+000
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   3.125      Charge balance
-                                       pe  =  11.588      Adjusted to redox equilibrium
-       Specific Conductance (uS/cm, 75 oC) = 705
-                          Density (g/cm3)  =   1.00256
-                               Volume (L)  =   1.09689
-                        Activity of water  =   0.981
-                           Ionic strength  =  7.757e-004
-                       Mass of water (kg)  =  9.979e-001
-                 Total alkalinity (eq/kg)  =  1.222e-009
-                       Total CO2 (mol/kg)  =  1.096e+000
-                      Temperature (deg C)  =  75.00
-                           Pressure (atm)  = 157.33
-                  Electrical balance (eq)  = -1.219e-009
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  20
-                                  Total H  = 1.107826e+002
-                                  Total O  = 5.757943e+001
-
-----------------------------Distribution of species----------------------------
-
-                                               Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
-
-   H+             7.757e-004  7.505e-004    -3.110    -3.125    -0.014      0.00
-   OH-            3.157e-010  3.049e-010    -9.501    -9.516    -0.015     -4.97
-   H2O            5.551e+001  9.813e-001     1.744    -0.008     0.000     18.35
-C(-4)        0.000e+000
-   CH4            0.000e+000  0.000e+000   -99.549   -99.549     0.000     32.22
-C(4)         1.096e+000
-   CO2            1.096e+000  1.096e+000     0.040     0.040     0.000     24.62
-   HCO3-          7.757e-004  7.497e-004    -3.110    -3.125    -0.015     25.87
-   CO3-2          1.009e-010  8.802e-011    -9.996   -10.055    -0.059     -3.72
-H(0)         2.975e-033
-   H2             1.488e-033  1.488e-033   -32.827   -32.827     0.000     28.50
-O(0)         1.789e-013
-   O2             8.945e-014  8.946e-014   -13.048   -13.048     0.000     32.56
-
-------------------------------Saturation indices-------------------------------
-
-	Phase               SI   log IAP   log K(348 K, 157 atm)
-
-	CH4(g)          -96.63    -99.55   -2.91  CH4
-	CO2(g)            1.84      0.04   -1.80  CO2	 Pressure 155.7 atm, phi 0.576.
-	H2(g)           -29.69    -32.83   -3.13  H2
-	H2O(g)           -0.39     -0.01    0.38  H2O	 Pressure   1.6 atm, phi 0.250.
-	O2(g)            -9.86    -13.05   -3.19  O2
-
-
-Reaction step 14.
-
-Using solution 1.	
-Using gas phase 1.	
-Using temperature 3.	
-Using reaction 1.	
-
-Reaction 1.	
-
-	 1.000e+000 moles of the following reaction have been added:
-
-	                 Relative
-	Reactant            moles
-
-	CO2                  1.00000
-
-	                 Relative
-	Element             moles
-	C                    1.00000
-	O                    2.00000
-
------------------------------------Gas phase-----------------------------------
-
-Total pressure: 169.99      atmospheres          (Peng-Robinson calculation)
-    Gas volume:  1.00e+000 liters
-  Molar volume:  8.33e-002 liters/mole
-   P * Vm / RT:  0.49556  (Compressibility Factor Z) 
-
-                                                        Moles in gas
-                                            ----------------------------------
-Component         log P           P    phi     Initial       Final       Delta
-
-CO2(g)             2.23  1.681e+002  0.555  1.091e+001  1.188e+001  9.704e-001
-H2O(g)             0.27  1.846e+000  0.224  1.149e-001  1.304e-001  1.543e-002
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	C                1.126e+000  1.124e+000
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   3.117      Charge balance
-                                       pe  =  11.603      Adjusted to redox equilibrium
-       Specific Conductance (uS/cm, 75 oC) = 718
-                          Density (g/cm3)  =   1.00348
-                               Volume (L)  =   1.09835
-                        Activity of water  =   0.981
-                           Ionic strength  =  7.895e-004
-                       Mass of water (kg)  =  9.976e-001
-                 Total alkalinity (eq/kg)  =  1.222e-009
-                       Total CO2 (mol/kg)  =  1.126e+000
-                      Temperature (deg C)  =  75.00
-                           Pressure (atm)  = 169.99
-                  Electrical balance (eq)  = -1.220e-009
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  25
-                                  Total H  = 1.107517e+002
-                                  Total O  = 5.762311e+001
-
-----------------------------Distribution of species----------------------------
-
-                                               Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
-
-   H+             7.895e-004  7.636e-004    -3.103    -3.117    -0.014      0.00
-   OH-            3.134e-010  3.027e-010    -9.504    -9.519    -0.015     -5.01
-   H2O            5.551e+001  9.808e-001     1.744    -0.008     0.000     18.34
-C(-4)        0.000e+000
-   CH4            0.000e+000  0.000e+000   -99.608   -99.608     0.000     32.22
-C(4)         1.126e+000
-   CO2            1.125e+000  1.126e+000     0.051     0.051     0.000     24.78
-   HCO3-          7.895e-004  7.628e-004    -3.103    -3.118    -0.015     25.89
-   CO3-2          1.023e-010  8.914e-011    -9.990   -10.050    -0.060     -3.61
-H(0)         2.834e-033
-   H2             1.417e-033  1.417e-033   -32.849   -32.849     0.000     28.50
-O(0)         1.925e-013
-   O2             9.624e-014  9.625e-014   -13.017   -13.017     0.000     32.53
-
-------------------------------Saturation indices-------------------------------
-
-	Phase               SI   log IAP   log K(348 K, 170 atm)
-
-	CH4(g)          -96.70    -99.61   -2.90  CH4
-	CO2(g)            1.85      0.05   -1.80  CO2	 Pressure 168.1 atm, phi 0.555.
-	H2(g)           -29.72    -32.85   -3.13  H2
-	H2O(g)           -0.38     -0.01    0.38  H2O	 Pressure   1.8 atm, phi 0.224.
-	O2(g)            -9.82    -13.02   -3.19  O2
-
-
-Reaction step 15.
-
-Using solution 1.	
-Using gas phase 1.	
-Using temperature 3.	
-Using reaction 1.	
-
-Reaction 1.	
-
-	 1.000e+000 moles of the following reaction have been added:
-
-	                 Relative
-	Reactant            moles
-
-	CO2                  1.00000
-
-	                 Relative
-	Element             moles
-	C                    1.00000
-	O                    2.00000
-
------------------------------------Gas phase-----------------------------------
-
-Total pressure: 184.67      atmospheres          (Peng-Robinson calculation)
-    Gas volume:  1.00e+000 liters
-  Molar volume:  7.70e-002 liters/mole
-   P * Vm / RT:  0.49753  (Compressibility Factor Z) 
-
-                                                        Moles in gas
-                                            ----------------------------------
-Component         log P           P    phi     Initial       Final       Delta
-
-CO2(g)             2.26  1.826e+002  0.532  1.188e+001  1.285e+001  9.690e-001
-H2O(g)             0.32  2.085e+000  0.200  1.304e-001  1.467e-001  1.633e-002
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	C                1.158e+000  1.155e+000
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   3.109      Charge balance
-                                       pe  =  11.614      Adjusted to redox equilibrium
-       Specific Conductance (uS/cm, 75 oC) = 731
-                          Density (g/cm3)  =   1.00448
-                               Volume (L)  =   1.09983
-                        Activity of water  =   0.980
-                           Ionic strength  =  8.044e-004
-                       Mass of water (kg)  =  9.973e-001
-                 Total alkalinity (eq/kg)  =  1.223e-009
-                       Total CO2 (mol/kg)  =  1.158e+000
-                      Temperature (deg C)  =  75.00
-                           Pressure (atm)  = 184.67
-                  Electrical balance (eq)  = -1.220e-009
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  29
-                                  Total H  = 1.107191e+002
-                                  Total O  = 5.766882e+001
-
-----------------------------Distribution of species----------------------------
-
-                                               Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
-
-   H+             8.044e-004  7.778e-004    -3.095    -3.109    -0.015      0.00
-   OH-            3.114e-010  3.006e-010    -9.507    -9.522    -0.015     -5.05
-   H2O            5.551e+001  9.803e-001     1.744    -0.009     0.000     18.33
-C(-4)        0.000e+000
-   CH4            0.000e+000  0.000e+000   -99.631   -99.631     0.000     32.22
-C(4)         1.158e+000
-   CO2            1.157e+000  1.157e+000     0.063     0.063     0.000     24.97
-   HCO3-          8.044e-004  7.770e-004    -3.095    -3.110    -0.015     25.92
-   CO3-2          1.039e-010  9.044e-011    -9.983   -10.044    -0.060     -3.48
-H(0)         2.751e-033
-   H2             1.376e-033  1.376e-033   -32.862   -32.861     0.000     28.49
-O(0)         1.986e-013
-   O2             9.928e-014  9.930e-014   -13.003   -13.003     0.000     32.49
-
-------------------------------Saturation indices-------------------------------
-
-	Phase               SI   log IAP   log K(348 K, 185 atm)
-
-	CH4(g)          -96.74    -99.63   -2.89  CH4
-	CO2(g)            1.86      0.06   -1.79  CO2	 Pressure 182.6 atm, phi 0.532.
-	H2(g)           -29.73    -32.86   -3.13  H2
-	H2O(g)           -0.38     -0.01    0.37  H2O	 Pressure   2.1 atm, phi 0.200.
-	O2(g)            -9.80    -13.00   -3.20  O2
-
-
-Reaction step 16.
-
-Using solution 1.	
-Using gas phase 1.	
-Using temperature 3.	
-Using reaction 1.	
-
-Reaction 1.	
-
-	 1.000e+000 moles of the following reaction have been added:
-
-	                 Relative
-	Reactant            moles
-
-	CO2                  1.00000
-
-	                 Relative
-	Element             moles
-	C                    1.00000
-	O                    2.00000
-
------------------------------------Gas phase-----------------------------------
-
-Total pressure: 201.97      atmospheres          (Peng-Robinson calculation)
-    Gas volume:  1.00e+000 liters
-  Molar volume:  7.16e-002 liters/mole
-   P * Vm / RT:  0.50585  (Compressibility Factor Z) 
-
-                                                        Moles in gas
-                                            ----------------------------------
-Component         log P           P    phi     Initial       Final       Delta
-
-CO2(g)             2.30  1.996e+002  0.510  1.285e+001  1.381e+001  9.668e-001
-H2O(g)             0.37  2.367e+000  0.178  1.467e-001  1.638e-001  1.710e-002
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	C                1.191e+000  1.188e+000
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   3.100      Charge balance
-                                       pe  =  11.627      Adjusted to redox equilibrium
-       Specific Conductance (uS/cm, 75 oC) = 746
-                          Density (g/cm3)  =   1.00558
-                               Volume (L)  =   1.10140
-                        Activity of water  =   0.980
-                           Ionic strength  =  8.208e-004
-                       Mass of water (kg)  =  9.970e-001
-                 Total alkalinity (eq/kg)  =  1.226e-009
-                       Total CO2 (mol/kg)  =  1.191e+000
-                      Temperature (deg C)  =  75.00
-                           Pressure (atm)  = 201.97
-                  Electrical balance (eq)  = -1.222e-009
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  31
-                                  Total H  = 1.106849e+002
-                                  Total O  = 5.771813e+001
-
-----------------------------Distribution of species----------------------------
-
-                                               Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
-
-   H+             8.208e-004  7.935e-004    -3.086    -3.100    -0.015      0.00
-   OH-            3.097e-010  2.988e-010    -9.509    -9.525    -0.015     -5.11
-   H2O            5.551e+001  9.797e-001     1.744    -0.009     0.000     18.32
-C(-4)        0.000e+000
-   CH4            0.000e+000  0.000e+000   -99.661   -99.660     0.000     32.22
-C(4)         1.191e+000
-   CO2            1.191e+000  1.191e+000     0.076     0.076     0.000     25.18
-   HCO3-          8.208e-004  7.926e-004    -3.086    -3.101    -0.015     25.95
-   CO3-2          1.058e-010  9.199e-011    -9.976   -10.036    -0.061     -3.34
-H(0)         2.655e-033
-   H2             1.327e-033  1.328e-033   -32.877   -32.877     0.000     28.49
-O(0)         2.063e-013
-   O2             1.032e-013  1.032e-013   -12.986   -12.986     0.000     32.45
-
-------------------------------Saturation indices-------------------------------
-
-	Phase               SI   log IAP   log K(348 K, 202 atm)
-
-	CH4(g)          -96.78    -99.66   -2.88  CH4
-	CO2(g)            1.86      0.08   -1.79  CO2	 Pressure 199.6 atm, phi 0.510.
-	H2(g)           -29.74    -32.88   -3.13  H2
-	H2O(g)           -0.38     -0.01    0.37  H2O	 Pressure   2.4 atm, phi 0.178.
-	O2(g)            -9.78    -12.99   -3.21  O2
-
-
-Reaction step 17.
-
-Using solution 1.	
-Using gas phase 1.	
-Using temperature 3.	
-Using reaction 1.	
-
-Reaction 1.	
-
-	 1.000e+000 moles of the following reaction have been added:
-
-	                 Relative
-	Reactant            moles
-
-	CO2                  1.00000
-
-	                 Relative
-	Element             moles
-	C                    1.00000
-	O                    2.00000
-
------------------------------------Gas phase-----------------------------------
-
-Total pressure: 222.59      atmospheres          (Peng-Robinson calculation)
-    Gas volume:  1.00e+000 liters
-  Molar volume:  6.69e-002 liters/mole
-   P * Vm / RT:  0.52089  (Compressibility Factor Z) 
-
-                                                        Moles in gas
-                                            ----------------------------------
-Component         log P           P    phi     Initial       Final       Delta
-
-CO2(g)             2.34  2.199e+002  0.486  1.381e+001  1.478e+001  9.640e-001
-H2O(g)             0.43  2.701e+000  0.158  1.638e-001  1.815e-001  1.771e-002
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	C                1.228e+000  1.224e+000
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   3.091      Charge balance
-                                       pe  =  11.637      Adjusted to redox equilibrium
-       Specific Conductance (uS/cm, 75 oC) = 762
-                          Density (g/cm3)  =   1.00681
-                               Volume (L)  =   1.10306
-                        Activity of water  =   0.979
-                           Ionic strength  =  8.392e-004
-                       Mass of water (kg)  =  9.967e-001
-                 Total alkalinity (eq/kg)  =  1.227e-009
-                       Total CO2 (mol/kg)  =  1.228e+000
-                      Temperature (deg C)  =  75.00
-                           Pressure (atm)  = 222.59
-                  Electrical balance (eq)  = -1.223e-009
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  66
-                                  Total H  = 1.106495e+002
-                                  Total O  = 5.777239e+001
-
-----------------------------Distribution of species----------------------------
-
-                                               Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
-
-   H+             8.392e-004  8.110e-004    -3.076    -3.091    -0.015      0.00
-   OH-            3.081e-010  2.973e-010    -9.511    -9.527    -0.016     -5.17
-   H2O            5.551e+001  9.791e-001     1.744    -0.009     0.000     18.30
-C(-4)        0.000e+000
-   CH4            0.000e+000  0.000e+000   -99.666   -99.666     0.000     32.22
-C(4)         1.228e+000
-   CO2            1.227e+000  1.227e+000     0.089     0.089     0.000     25.43
-   HCO3-          8.392e-004  8.101e-004    -3.076    -3.091    -0.015     25.99
-   CO3-2          1.081e-010  9.386e-011    -9.966   -10.028    -0.061     -3.17
-H(0)         2.592e-033
-   H2             1.296e-033  1.296e-033   -32.887   -32.887     0.000     28.48
-O(0)         2.082e-013
-   O2             1.041e-013  1.041e-013   -12.983   -12.982     0.000     32.40
-
-------------------------------Saturation indices-------------------------------
-
-	Phase               SI   log IAP   log K(348 K, 223 atm)
-
-	CH4(g)          -96.81    -99.67   -2.86  CH4
-	CO2(g)            1.87      0.09   -1.78  CO2	 Pressure 219.9 atm, phi 0.486.
-	H2(g)           -29.75    -32.89   -3.13  H2
-	H2O(g)           -0.37     -0.01    0.36  H2O	 Pressure   2.7 atm, phi 0.158.
-	O2(g)            -9.76    -12.98   -3.22  O2
-
-
-Reaction step 18.
-
-Using solution 1.	
-Using gas phase 1.	
-Using temperature 3.	
-Using reaction 1.	
-
-Reaction 1.	
-
-	 1.000e+000 moles of the following reaction have been added:
-
-	                 Relative
-	Reactant            moles
-
-	CO2                  1.00000
-
-	                 Relative
-	Element             moles
-	C                    1.00000
-	O                    2.00000
-
------------------------------------Gas phase-----------------------------------
-
-Total pressure: 247.29      atmospheres          (Peng-Robinson calculation)
-    Gas volume:  1.00e+000 liters
-  Molar volume:  6.27e-002 liters/mole
-   P * Vm / RT:  0.54314  (Compressibility Factor Z) 
-
-                                                        Moles in gas
-                                            ----------------------------------
-Component         log P           P    phi     Initial       Final       Delta
-
-CO2(g)             2.39  2.442e+002  0.463  1.478e+001  1.574e+001  9.608e-001
-H2O(g)             0.49  3.098e+000  0.140  1.815e-001  1.996e-001  1.814e-002
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	C                1.268e+000  1.263e+000
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   3.080      Charge balance
-                                       pe  =  11.647      Adjusted to redox equilibrium
-       Specific Conductance (uS/cm, 75 oC) = 781
-                          Density (g/cm3)  =   1.00818
-                               Volume (L)  =   1.10485
-                        Activity of water  =   0.978
-                           Ionic strength  =  8.601e-004
-                       Mass of water (kg)  =  9.964e-001
-                 Total alkalinity (eq/kg)  =  1.228e-009
-                       Total CO2 (mol/kg)  =  1.268e+000
-                      Temperature (deg C)  =  75.00
-                           Pressure (atm)  = 247.29
-                  Electrical balance (eq)  = -1.223e-009
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  75
-                                  Total H  = 1.106132e+002
-                                  Total O  = 5.783273e+001
-
-----------------------------Distribution of species----------------------------
-
-                                               Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
-
-   H+             8.601e-004  8.309e-004    -3.065    -3.080    -0.015      0.00
-   OH-            3.069e-010  2.960e-010    -9.513    -9.529    -0.016     -5.24
-   H2O            5.551e+001  9.784e-001     1.744    -0.009     0.000     18.28
-C(-4)        0.000e+000
-   CH4            0.000e+000  0.000e+000   -99.661   -99.661     0.000     32.22
-C(4)         1.268e+000
-   CO2            1.267e+000  1.267e+000     0.103     0.103     0.000     25.73
-   HCO3-          8.601e-004  8.300e-004    -3.065    -3.081    -0.015     26.03
-   CO3-2          1.109e-010  9.612e-011    -9.955   -10.017    -0.062     -2.97
-H(0)         2.537e-033
-   H2             1.269e-033  1.269e-033   -32.897   -32.897     0.000     28.47
-O(0)         2.073e-013
-   O2             1.037e-013  1.037e-013   -12.984   -12.984     0.000     32.34
-
-------------------------------Saturation indices-------------------------------
-
-	Phase               SI   log IAP   log K(348 K, 247 atm)
-
-	CH4(g)          -96.82    -99.66   -2.84  CH4
-	CO2(g)            1.88      0.10   -1.78  CO2	 Pressure 244.2 atm, phi 0.463.
-	H2(g)           -29.76    -32.90   -3.13  H2
-	H2O(g)           -0.36     -0.01    0.35  H2O	 Pressure   3.1 atm, phi 0.140.
-	O2(g)            -9.75    -12.98   -3.23  O2
-
-
-Reaction step 19.
-
-Using solution 1.	
-Using gas phase 1.	
-Using temperature 3.	
-Using reaction 1.	
-
-Reaction 1.	
-
-	 1.000e+000 moles of the following reaction have been added:
-
-	                 Relative
-	Reactant            moles
-
-	CO2                  1.00000
-
-	                 Relative
-	Element             moles
-	C                    1.00000
-	O                    2.00000
-
------------------------------------Gas phase-----------------------------------
-
-Total pressure: 276.96      atmospheres          (Peng-Robinson calculation)
-    Gas volume:  1.00e+000 liters
-  Molar volume:  5.91e-002 liters/mole
-   P * Vm / RT:  0.57321  (Compressibility Factor Z) 
-
-                                                        Moles in gas
-                                            ----------------------------------
-Component         log P           P    phi     Initial       Final       Delta
-
-CO2(g)             2.44  2.734e+002  0.441  1.574e+001  1.669e+001  9.572e-001
-H2O(g)             0.55  3.570e+000  0.123  1.996e-001  2.180e-001  1.834e-002
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	C                1.311e+000  1.306e+000
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   3.069      Charge balance
-                                       pe  =  11.664      Adjusted to redox equilibrium
-       Specific Conductance (uS/cm, 75 oC) = 803
-                          Density (g/cm3)  =   1.00973
-                               Volume (L)  =   1.10678
-                        Activity of water  =   0.978
-                           Ionic strength  =  8.841e-004
-                       Mass of water (kg)  =  9.961e-001
-                 Total alkalinity (eq/kg)  =  1.228e-009
-                       Total CO2 (mol/kg)  =  1.311e+000
-                      Temperature (deg C)  =  75.00
-                           Pressure (atm)  = 276.96
-                  Electrical balance (eq)  = -1.224e-009
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  82
-                                  Total H  = 1.105765e+002
-                                  Total O  = 5.790002e+001
-
-----------------------------Distribution of species----------------------------
-
-                                               Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
-
-   H+             8.841e-004  8.538e-004    -3.054    -3.069    -0.015      0.00
-   OH-            3.062e-010  2.952e-010    -9.514    -9.530    -0.016     -5.33
-   H2O            5.551e+001  9.777e-001     1.744    -0.010     0.000     18.26
-C(-4)        0.000e+000
-   CH4            0.000e+000  0.000e+000   -99.708   -99.708     0.000     32.22
-C(4)         1.311e+000
-   CO2            1.310e+000  1.310e+000     0.117     0.117     0.000     26.08
-   HCO3-          8.841e-004  8.528e-004    -3.054    -3.069    -0.016     26.08
-   CO3-2          1.142e-010  9.888e-011    -9.942   -10.005    -0.063     -2.73
-H(0)         2.401e-033
-   H2             1.201e-033  1.201e-033   -32.921   -32.921     0.000     28.45
-O(0)         2.189e-013
-   O2             1.095e-013  1.095e-013   -12.961   -12.961     0.000     32.27
-
-------------------------------Saturation indices-------------------------------
-
-	Phase               SI   log IAP   log K(348 K, 277 atm)
-
-	CH4(g)          -96.89    -99.71   -2.81  CH4
-	CO2(g)            1.88      0.12   -1.77  CO2	 Pressure 273.4 atm, phi 0.441.
-	H2(g)           -29.79    -32.92   -3.13  H2
-	H2O(g)           -0.36     -0.01    0.35  H2O	 Pressure   3.6 atm, phi 0.123.
-	O2(g)            -9.71    -12.96   -3.25  O2
-
-
-Reaction step 20.
-
-Using solution 1.	
-Using gas phase 1.	
-Using temperature 3.	
-Using reaction 1.	
-
-Reaction 1.	
-
-	 1.000e+000 moles of the following reaction have been added:
-
-	                 Relative
-	Reactant            moles
-
-	CO2                  1.00000
-
-	                 Relative
-	Element             moles
-	C                    1.00000
-	O                    2.00000
-
------------------------------------Gas phase-----------------------------------
-
-Total pressure: 312.64      atmospheres          (Peng-Robinson calculation)
-    Gas volume:  1.00e+000 liters
-  Molar volume:  5.59e-002 liters/mole
-   P * Vm / RT:  0.61190  (Compressibility Factor Z) 
-
-                                                        Moles in gas
-                                            ----------------------------------
-Component         log P           P    phi     Initial       Final       Delta
-
-CO2(g)             2.49  3.085e+002  0.420  1.669e+001  1.765e+001  9.535e-001
-H2O(g)             0.62  4.130e+000  0.109  2.180e-001  2.363e-001  1.829e-002
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	C                1.358e+000  1.352e+000
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   3.055      Charge balance
-                                       pe  =  11.676      Adjusted to redox equilibrium
-       Specific Conductance (uS/cm, 75 oC) = 828
-                          Density (g/cm3)  =   1.01146
-                               Volume (L)  =   1.10884
-                        Activity of water  =   0.977
-                           Ionic strength  =  9.118e-004
-                       Mass of water (kg)  =  9.957e-001
-                 Total alkalinity (eq/kg)  =  1.229e-009
-                       Total CO2 (mol/kg)  =  1.358e+000
-                      Temperature (deg C)  =  75.00
-                           Pressure (atm)  = 312.64
-                  Electrical balance (eq)  = -1.224e-009
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  86
-                                  Total H  = 1.105399e+002
-                                  Total O  = 5.797480e+001
-
-----------------------------Distribution of species----------------------------
-
-                                               Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
-
-   H+             9.118e-004  8.802e-004    -3.040    -3.055    -0.015      0.00
-   OH-            3.060e-010  2.949e-010    -9.514    -9.530    -0.016     -5.43
-   H2O            5.551e+001  9.769e-001     1.744    -0.010     0.000     18.23
-C(-4)        0.000e+000
-   CH4            0.000e+000  0.000e+000   -99.699   -99.699     0.000     32.22
-C(4)         1.358e+000
-   CO2            1.357e+000  1.358e+000     0.133     0.133     0.000     26.49
-   HCO3-          9.118e-004  8.791e-004    -3.040    -3.056    -0.016     26.15
-   CO3-2          1.183e-010  1.023e-010    -9.927    -9.990    -0.063     -2.46
-H(0)         2.335e-033
-   H2             1.168e-033  1.168e-033   -32.933   -32.933     0.000     28.44
-O(0)         2.165e-013
-   O2             1.082e-013  1.083e-013   -12.966   -12.966     0.000     32.18
-
-------------------------------Saturation indices-------------------------------
-
-	Phase               SI   log IAP   log K(348 K, 313 atm)
-
-	CH4(g)          -96.92    -99.70   -2.78  CH4
-	CO2(g)            1.89      0.13   -1.76  CO2	 Pressure 308.5 atm, phi 0.420.
-	H2(g)           -29.80    -32.93   -3.13  H2
-	H2O(g)           -0.35     -0.01    0.34  H2O	 Pressure   4.1 atm, phi 0.109.
-	O2(g)            -9.69    -12.97   -3.27  O2
-
-
-Reaction step 21.
-
-Using solution 1.	
-Using gas phase 1.	
-Using temperature 3.	
-Using reaction 1.	
-
-Reaction 1.	
-
-	 1.000e+000 moles of the following reaction have been added:
-
-	                 Relative
-	Reactant            moles
-
-	CO2                  1.00000
-
-	                 Relative
-	Element             moles
-	C                    1.00000
-	O                    2.00000
-
------------------------------------Gas phase-----------------------------------
-
-Total pressure: 355.56      atmospheres          (Peng-Robinson calculation)
-    Gas volume:  1.00e+000 liters
-  Molar volume:  5.30e-002 liters/mole
-   P * Vm / RT:  0.66019  (Compressibility Factor Z) 
-
-                                                        Moles in gas
-                                            ----------------------------------
-Component         log P           P    phi     Initial       Final       Delta
-
-CO2(g)             2.55  3.508e+002  0.401  1.765e+001  1.860e+001  9.499e-001
-H2O(g)             0.68  4.795e+000  0.096  2.363e-001  2.542e-001  1.795e-002
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	C                1.409e+000  1.403e+000
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   3.041      Charge balance
-                                       pe  =  11.686      Adjusted to redox equilibrium
-       Specific Conductance (uS/cm, 75 oC) = 857
-                          Density (g/cm3)  =   1.01340
-                               Volume (L)  =   1.11100
-                        Activity of water  =   0.976
-                           Ionic strength  =  9.440e-004
-                       Mass of water (kg)  =  9.954e-001
-                 Total alkalinity (eq/kg)  =  1.229e-009
-                       Total CO2 (mol/kg)  =  1.409e+000
-                      Temperature (deg C)  =  75.00
-                           Pressure (atm)  = 355.56
-                  Electrical balance (eq)  = -1.224e-009
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  93
-                                  Total H  = 1.105040e+002
-                                  Total O  = 5.805714e+001
-
-----------------------------Distribution of species----------------------------
-
-                                               Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
-
-   H+             9.440e-004  9.108e-004    -3.025    -3.041    -0.016      0.00
-   OH-            3.066e-010  2.953e-010    -9.513    -9.530    -0.016     -5.54
-   H2O            5.551e+001  9.760e-001     1.744    -0.011     0.000     18.20
-C(-4)        0.000e+000
-   CH4            0.000e+000  0.000e+000   -99.666   -99.666     0.000     32.22
-C(4)         1.409e+000
-   CO2            1.408e+000  1.408e+000     0.149     0.149     0.000     26.97
-   HCO3-          9.440e-004  9.097e-004    -3.025    -3.041    -0.016     26.22
-   CO3-2          1.234e-010  1.064e-010    -9.909    -9.973    -0.064     -2.13
-H(0)         2.292e-033
-   H2             1.146e-033  1.146e-033   -32.941   -32.941     0.000     28.42
-O(0)         2.075e-013
-   O2             1.037e-013  1.038e-013   -12.984   -12.984     0.000     32.08
-
-------------------------------Saturation indices-------------------------------
-
-	Phase               SI   log IAP   log K(348 K, 356 atm)
-
-	CH4(g)          -96.92    -99.67   -2.75  CH4
-	CO2(g)            1.89      0.15   -1.75  CO2	 Pressure 350.8 atm, phi 0.401.
-	H2(g)           -29.81    -32.94   -3.13  H2
-	H2O(g)           -0.34     -0.01    0.32  H2O	 Pressure   4.8 atm, phi 0.096.
-	O2(g)            -9.69    -12.98   -3.29  O2
-
-
-Reaction step 22.
-
-WARNING: Numerical method failed, switching to numerical derivatives.
-WARNING: Maximum iterations exceeded, 100
-
-WARNING: Numerical method failed with this set of convergence parameters.
-
-WARNING: Trying smaller step size, pe step size 10, 5 ... 
-
-Using solution 1.	
-Using gas phase 1.	
-Using temperature 3.	
-Using reaction 1.	
-
-Reaction 1.	
-
-	 1.000e+000 moles of the following reaction have been added:
-
-	                 Relative
-	Reactant            moles
-
-	CO2                  1.00000
-
-	                 Relative
-	Element             moles
-	C                    1.00000
-	O                    2.00000
-
------------------------------------Gas phase-----------------------------------
-
-Total pressure: 407.24      atmospheres          (Peng-Robinson calculation)
-    Gas volume:  1.00e+000 liters
-  Molar volume:  5.05e-002 liters/mole
-   P * Vm / RT:  0.71936  (Compressibility Factor Z) 
-
-                                                        Moles in gas
-                                            ----------------------------------
-Component         log P           P    phi     Initial       Final       Delta
-
-CO2(g)             2.60  4.017e+002  0.385  1.860e+001  1.954e+001  9.467e-001
-H2O(g)             0.75  5.580e+000  0.085  2.542e-001  2.715e-001  1.729e-002
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	C                1.463e+000  1.456e+000
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   3.024      Charge balance
-                                       pe  =  12.317      Adjusted to redox equilibrium
-       Specific Conductance (uS/cm, 75 oC) = 891
-                          Density (g/cm3)  =   1.01555
-                               Volume (L)  =   1.11322
-                        Activity of water  =   0.975
-                           Ionic strength  =  9.817e-004
-                       Mass of water (kg)  =  9.951e-001
-                 Total alkalinity (eq/kg)  =  1.229e-009
-                       Total CO2 (mol/kg)  =  1.463e+000
-                      Temperature (deg C)  =  75.00
-                           Pressure (atm)  = 407.24
-                  Electrical balance (eq)  = -1.223e-009
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  15
-                                  Total H  = 1.104694e+002
-                                  Total O  = 5.814643e+001
-
-----------------------------Distribution of species----------------------------
-
-                                               Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
-
-   H+             9.817e-004  9.466e-004    -3.008    -3.024    -0.016      0.00
-   OH-            3.083e-010  2.967e-010    -9.511    -9.528    -0.017     -5.68
-   H2O            5.551e+001  9.751e-001     1.744    -0.011     0.000     18.16
-C(-4)        0.000e+000
-   CH4            0.000e+000  0.000e+000  -104.594  -104.594     0.000     32.22
-C(4)         1.463e+000
-   CO2            1.462e+000  1.462e+000     0.165     0.165     0.000     27.53
-   HCO3-          9.817e-004  9.454e-004    -3.008    -3.024    -0.016     26.31
-   CO3-2          1.296e-010  1.115e-010    -9.887    -9.953    -0.065     -1.74
-H(0)         1.285e-034
-   H2             6.425e-035  6.426e-035   -34.192   -34.192     0.000     28.40
-O(0)         5.997e-011
-   O2             2.998e-011  2.999e-011   -10.523   -10.523     0.000     31.97
-
-------------------------------Saturation indices-------------------------------
-
-	Phase               SI   log IAP   log K(348 K, 407 atm)
-
-	CH4(g)         -101.89   -104.59   -2.71  CH4
-	CO2(g)            1.90      0.17   -1.73  CO2	 Pressure 401.7 atm, phi 0.385.
-	H2(g)           -31.06    -34.19   -3.13  H2
-	H2O(g)           -0.32     -0.01    0.31  H2O	 Pressure   5.6 atm, phi 0.085.
-	O2(g)            -7.20    -10.52   -3.32  O2
-
-
-Reaction step 23.
-
-Using solution 1.	
-Using gas phase 1.	
-Using temperature 3.	
-Using reaction 1.	
-
-Reaction 1.	
-
-	 1.000e+000 moles of the following reaction have been added:
-
-	                 Relative
-	Reactant            moles
-
-	CO2                  1.00000
-
-	                 Relative
-	Element             moles
-	C                    1.00000
-	O                    2.00000
-
------------------------------------Gas phase-----------------------------------
-
-Total pressure: 469.52      atmospheres          (Peng-Robinson calculation)
-    Gas volume:  1.00e+000 liters
-  Molar volume:  4.81e-002 liters/mole
-   P * Vm / RT:  0.79102  (Compressibility Factor Z) 
-
-                                                        Moles in gas
-                                            ----------------------------------
-Component         log P           P    phi     Initial       Final       Delta
-
-CO2(g)             2.67  4.630e+002  0.372  1.954e+001  2.049e+001  9.446e-001
-H2O(g)             0.81  6.503e+000  0.076  2.715e-001  2.878e-001  1.627e-002
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	C                1.519e+000  1.511e+000
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   3.005      Charge balance
-                                       pe  =  12.335      Adjusted to redox equilibrium
-       Specific Conductance (uS/cm, 75 oC) = 931
-                          Density (g/cm3)  =   1.01793
-                               Volume (L)  =   1.11539
-                        Activity of water  =   0.974
-                           Ionic strength  =  1.026e-003
-                       Mass of water (kg)  =  9.948e-001
-                 Total alkalinity (eq/kg)  =  1.230e-009
-                       Total CO2 (mol/kg)  =  1.519e+000
-                      Temperature (deg C)  =  75.00
-                           Pressure (atm)  = 469.52
-                  Electrical balance (eq)  = -1.223e-009
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  21
-                                  Total H  = 1.104369e+002
-                                  Total O  = 5.824097e+001
-
-----------------------------Distribution of species----------------------------
-
-                                               Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
-
-   H+             1.026e-003  9.888e-004    -2.989    -3.005    -0.016      0.00
-   OH-            3.113e-010  2.994e-010    -9.507    -9.524    -0.017     -5.83
-   H2O            5.551e+001  9.742e-001     1.744    -0.011     0.000     18.11
-C(-4)        0.000e+000
-   CH4            0.000e+000  0.000e+000  -104.603  -104.603     0.000     32.22
-C(4)         1.519e+000
-   CO2            1.518e+000  1.519e+000     0.181     0.181     0.000     28.18
-   HCO3-          1.026e-003  9.875e-004    -2.989    -3.005    -0.017     26.41
-   CO3-2          1.374e-010  1.179e-010    -9.862    -9.929    -0.067     -1.30
-H(0)         1.213e-034
-   H2             6.065e-035  6.067e-035   -34.217   -34.217     0.000     28.38
-O(0)         5.998e-011
-   O2             2.999e-011  3.000e-011   -10.523   -10.523     0.000     31.84
-
-------------------------------Saturation indices-------------------------------
-
-	Phase               SI   log IAP   log K(348 K, 470 atm)
-
-	CH4(g)         -101.94   -104.60   -2.66  CH4
-	CO2(g)            1.90      0.18   -1.72  CO2	 Pressure 463.0 atm, phi 0.372.
-	H2(g)           -31.08    -34.22   -3.13  H2
-	H2O(g)           -0.31     -0.01    0.29  H2O	 Pressure   6.5 atm, phi 0.076.
-	O2(g)            -7.17    -10.52   -3.36  O2
-
-
-Reaction step 24.
-
-Using solution 1.	
-Using gas phase 1.	
-Using temperature 3.	
-Using reaction 1.	
-
-Reaction 1.	
-
-	 1.000e+000 moles of the following reaction have been added:
-
-	                 Relative
-	Reactant            moles
-
-	CO2                  1.00000
-
-	                 Relative
-	Element             moles
-	C                    1.00000
-	O                    2.00000
-
------------------------------------Gas phase-----------------------------------
-
-Total pressure: 544.80      atmospheres          (Peng-Robinson calculation)
-    Gas volume:  1.00e+000 liters
-  Molar volume:  4.60e-002 liters/mole
-   P * Vm / RT:  0.87735  (Compressibility Factor Z) 
-
-                                                        Moles in gas
-                                            ----------------------------------
-Component         log P           P    phi     Initial       Final       Delta
-
-CO2(g)             2.73  5.372e+002  0.364  2.049e+001  2.143e+001  9.443e-001
-H2O(g)             0.88  7.586e+000  0.068  2.878e-001  3.026e-001  1.485e-002
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	C                1.576e+000  1.567e+000
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   2.983      Charge balance
-                                       pe  =  12.355      Adjusted to redox equilibrium
-       Specific Conductance (uS/cm, 75 oC) = 978
-                          Density (g/cm3)  =   1.02055
-                               Volume (L)  =   1.11734
-                        Activity of water  =   0.973
-                           Ionic strength  =  1.079e-003
-                       Mass of water (kg)  =  9.945e-001
-                 Total alkalinity (eq/kg)  =  1.230e-009
-                       Total CO2 (mol/kg)  =  1.576e+000
-                      Temperature (deg C)  =  75.00
-                           Pressure (atm)  = 544.80
-                  Electrical balance (eq)  = -1.223e-009
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  20
-                                  Total H  = 1.104072e+002
-                                  Total O  = 5.833750e+001
-
-----------------------------Distribution of species----------------------------
-
-                                               Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
-
-   H+             1.079e-003  1.039e-003    -2.967    -2.983    -0.016      0.00
-   OH-            3.163e-010  3.039e-010    -9.500    -9.517    -0.017     -6.01
-   H2O            5.551e+001  9.732e-001     1.744    -0.012     0.000     18.06
-C(-4)        0.000e+000
-   CH4            0.000e+000  0.000e+000  -104.617  -104.617     0.000     32.22
-C(4)         1.576e+000
-   CO2            1.574e+000  1.575e+000     0.197     0.197     0.000     28.93
-   HCO3-          1.079e-003  1.038e-003    -2.967    -2.984    -0.017     26.52
-   CO3-2          1.471e-010  1.258e-010    -9.832    -9.900    -0.068     -0.77
-H(0)         1.132e-034
-   H2             5.659e-035  5.660e-035   -34.247   -34.247     0.000     28.36
-O(0)         6.001e-011
-   O2             3.000e-011  3.001e-011   -10.523   -10.523     0.000     31.68
-
-------------------------------Saturation indices-------------------------------
-
-	Phase               SI   log IAP   log K(348 K, 545 atm)
-
-	CH4(g)         -102.02   -104.62   -2.60  CH4
-	CO2(g)            1.90      0.20   -1.70  CO2	 Pressure 537.2 atm, phi 0.364.
-	H2(g)           -31.11    -34.25   -3.13  H2
-	H2O(g)           -0.29     -0.01    0.27  H2O	 Pressure   7.6 atm, phi 0.068.
-	O2(g)            -7.13    -10.52   -3.40  O2
-
-
-Reaction step 25.
-
-Using solution 1.	
-Using gas phase 1.	
-Using temperature 3.	
-Using reaction 1.	
-
-Reaction 1.	
-
-	 1.000e+000 moles of the following reaction have been added:
-
-	                 Relative
-	Reactant            moles
-
-	CO2                  1.00000
-
-	                 Relative
-	Element             moles
-	C                    1.00000
-	O                    2.00000
-
------------------------------------Gas phase-----------------------------------
-
-Total pressure: 636.28      atmospheres          (Peng-Robinson calculation)
-    Gas volume:  1.00e+000 liters
-  Molar volume:  4.41e-002 liters/mole
-   P * Vm / RT:  0.98131  (Compressibility Factor Z) 
-
-                                                        Moles in gas
-                                            ----------------------------------
-Component         log P           P    phi     Initial       Final       Delta
-
-CO2(g)             2.80  6.274e+002  0.360  2.143e+001  2.238e+001  9.471e-001
-H2O(g)             0.95  8.849e+000  0.062  3.026e-001  3.156e-001  1.300e-002
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	C                1.629e+000  1.620e+000
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   2.959      Charge balance
-                                       pe  =  12.378      Adjusted to redox equilibrium
-       Specific Conductance (uS/cm, 75 oC) = 1035
-                          Density (g/cm3)  =   1.02342
-                               Volume (L)  =   1.11879
-                        Activity of water  =   0.972
-                           Ionic strength  =  1.142e-003
-                       Mass of water (kg)  =  9.943e-001
-                 Total alkalinity (eq/kg)  =  1.230e-009
-                       Total CO2 (mol/kg)  =  1.629e+000
-                      Temperature (deg C)  =  75.00
-                           Pressure (atm)  = 636.28
-                  Electrical balance (eq)  = -1.223e-009
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  25
-                                  Total H  = 1.103812e+002
-                                  Total O  = 5.843032e+001
-
-----------------------------Distribution of species----------------------------
-
-                                               Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
-
-   H+             1.142e-003  1.099e-003    -2.942    -2.959    -0.017      0.00
-   OH-            3.239e-010  3.109e-010    -9.490    -9.507    -0.018     -6.21
-   H2O            5.551e+001  9.723e-001     1.744    -0.012     0.000     17.99
-C(-4)        0.000e+000
-   CH4            0.000e+000  0.000e+000  -104.635  -104.635     0.000     32.22
-C(4)         1.629e+000
-   CO2            1.628e+000  1.628e+000     0.212     0.212     0.000     29.79
-   HCO3-          1.142e-003  1.098e-003    -2.942    -2.960    -0.017     26.66
-   CO3-2          1.594e-010  1.359e-010    -9.797    -9.867    -0.069     -0.17
-H(0)         1.041e-034
-   H2             5.206e-035  5.207e-035   -34.284   -34.283     0.000     28.33
-O(0)         6.001e-011
-   O2             3.001e-011  3.001e-011   -10.523   -10.523     0.000     31.51
-
-------------------------------Saturation indices-------------------------------
-
-	Phase               SI   log IAP   log K(348 K, 636 atm)
-
-	CH4(g)         -102.10   -104.64   -2.53  CH4
-	CO2(g)            1.89      0.21   -1.68  CO2	 Pressure 627.4 atm, phi 0.360.
-	H2(g)           -31.15    -34.28   -3.13  H2
-	H2O(g)           -0.26     -0.01    0.25  H2O	 Pressure   8.8 atm, phi 0.062.
-	O2(g)            -7.08    -10.52   -3.45  O2
-
-
-Reaction step 26.
-
-Using solution 1.	
-Using gas phase 1.	
-Using temperature 3.	
-Using reaction 1.	
-
-Reaction 1.	
-
-	 1.000e+000 moles of the following reaction have been added:
-
-	                 Relative
-	Reactant            moles
-
-	CO2                  1.00000
-
-	                 Relative
-	Element             moles
-	C                    1.00000
-	O                    2.00000
-
------------------------------------Gas phase-----------------------------------
-
-Total pressure: 748.40      atmospheres          (Peng-Robinson calculation)
-    Gas volume:  1.00e+000 liters
-  Molar volume:  4.23e-002 liters/mole
-   P * Vm / RT:  1.10714  (Compressibility Factor Z) 
-
-                                                        Moles in gas
-                                            ----------------------------------
-Component         log P           P    phi     Initial       Final       Delta
-
-CO2(g)             2.87  7.381e+002  0.363  2.238e+001  2.333e+001  9.548e-001
-H2O(g)             1.01  1.032e+001  0.057  3.156e-001  3.263e-001  1.063e-002
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	C                1.675e+000  1.665e+000
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   2.931      Charge balance
-                                       pe  =  12.405      Adjusted to redox equilibrium
-       Specific Conductance (uS/cm, 75 oC) = 1105
-                          Density (g/cm3)  =   1.02658
-                               Volume (L)  =   1.11926
-                        Activity of water  =   0.972
-                           Ionic strength  =  1.220e-003
-                       Mass of water (kg)  =  9.941e-001
-                 Total alkalinity (eq/kg)  =  1.229e-009
-                       Total CO2 (mol/kg)  =  1.675e+000
-                      Temperature (deg C)  =  75.00
-                           Pressure (atm)  = 748.40
-                  Electrical balance (eq)  = -1.222e-009
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  27
-                                  Total H  = 1.103599e+002
-                                  Total O  = 5.851008e+001
-
-----------------------------Distribution of species----------------------------
-
-                                               Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
-
-   H+             1.220e-003  1.173e-003    -2.914    -2.931    -0.017      0.00
-   OH-            3.352e-010  3.215e-010    -9.475    -9.493    -0.018     -6.44
-   H2O            5.551e+001  9.715e-001     1.744    -0.013     0.000     17.91
-C(-4)        0.000e+000
-   CH4            0.000e+000  0.000e+000  -104.660  -104.660     0.000     32.22
-C(4)         1.675e+000
-   CO2            1.674e+000  1.674e+000     0.224     0.224     0.000     30.79
-   HCO3-          1.220e-003  1.171e-003    -2.914    -2.931    -0.018     26.82
-   CO3-2          1.753e-010  1.488e-010    -9.756    -9.827    -0.071      0.53
-H(0)         9.405e-035
-   H2             4.702e-035  4.704e-035   -34.328   -34.328     0.000     28.29
-O(0)         6.001e-011
-   O2             3.000e-011  3.001e-011   -10.523   -10.523     0.000     31.30
-
-------------------------------Saturation indices-------------------------------
-
-	Phase               SI   log IAP   log K(348 K, 748 atm)
-
-	CH4(g)         -102.21   -104.66   -2.45  CH4
-	CO2(g)            1.88      0.22   -1.66  CO2	 Pressure 738.1 atm, phi 0.363.
-	H2(g)           -31.19    -34.33   -3.13  H2
-	H2O(g)           -0.23     -0.01    0.22  H2O	 Pressure  10.3 atm, phi 0.057.
-	O2(g)            -7.02    -10.52   -3.51  O2
-
-
-Reaction step 27.
-
-Using solution 1.	
-Using gas phase 1.	
-Using temperature 3.	
-Using reaction 1.	
-
-Reaction 1.	
-
-	 1.000e+000 moles of the following reaction have been added:
-
-	                 Relative
-	Reactant            moles
-
-	CO2                  1.00000
-
-	                 Relative
-	Element             moles
-	C                    1.00000
-	O                    2.00000
-
------------------------------------Gas phase-----------------------------------
-
-Total pressure: 887.80      atmospheres          (Peng-Robinson calculation)
-    Gas volume:  1.00e+000 liters
-  Molar volume:  4.06e-002 liters/mole
-   P * Vm / RT:  1.26122  (Compressibility Factor Z) 
-
-                                                        Moles in gas
-                                            ----------------------------------
-Component         log P           P    phi     Initial       Final       Delta
-
-CO2(g)             2.94  8.758e+002  0.375  2.333e+001  2.431e+001  9.704e-001
-H2O(g)             1.08  1.203e+001  0.053  3.263e-001  3.339e-001  7.633e-003
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	C                1.705e+000  1.695e+000
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   2.898      Charge balance
-                                       pe  =  12.435      Adjusted to redox equilibrium
-       Specific Conductance (uS/cm, 75 oC) = 1192
-                          Density (g/cm3)  =   1.03007
-                               Volume (L)  =   1.11800
-                        Activity of water  =   0.971
-                           Ionic strength  =  1.317e-003
-                       Mass of water (kg)  =  9.940e-001
-                 Total alkalinity (eq/kg)  =  1.228e-009
-                       Total CO2 (mol/kg)  =  1.705e+000
-                      Temperature (deg C)  =  75.00
-                           Pressure (atm)  = 887.80
-                  Electrical balance (eq)  = -1.221e-009
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  31
-                                  Total H  = 1.103446e+002
-                                  Total O  = 5.856166e+001
-
-----------------------------Distribution of species----------------------------
-
-                                               Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
-
-   H+             1.317e-003  1.265e-003    -2.880    -2.898    -0.018      0.00
-   OH-            3.522e-010  3.373e-010    -9.453    -9.472    -0.019     -6.70
-   H2O            5.551e+001  9.710e-001     1.744    -0.013     0.000     17.82
-C(-4)        0.000e+000
-   CH4            0.000e+000  0.000e+000  -104.693  -104.693     0.000     32.22
-C(4)         1.705e+000
-   CO2            1.704e+000  1.704e+000     0.231     0.232     0.000     31.94
-   HCO3-          1.317e-003  1.263e-003    -2.880    -2.899    -0.018     27.01
-   CO3-2          1.964e-010  1.659e-010    -9.707    -9.780    -0.073      1.35
-H(0)         8.295e-035
-   H2             4.147e-035  4.149e-035   -34.382   -34.382     0.000     28.25
-O(0)         6.001e-011
-   O2             3.001e-011  3.002e-011   -10.523   -10.523     0.000     31.07
-
-------------------------------Saturation indices-------------------------------
-
-	Phase               SI   log IAP   log K(348 K, 888 atm)
-
-	CH4(g)         -102.34   -104.69   -2.35  CH4
-	CO2(g)            1.86      0.23   -1.63  CO2	 Pressure 875.8 atm, phi 0.375.
-	H2(g)           -31.25    -34.38   -3.13  H2
-	H2O(g)           -0.20     -0.01    0.18  H2O	 Pressure  12.0 atm, phi 0.053.
-	O2(g)            -6.94    -10.52   -3.58  O2
-
-
-Reaction step 28.
-
-Using solution 1.	
-Using gas phase 1.	
-Using temperature 3.	
-Using reaction 1.	
-
-Reaction 1.	
-
-	 1.000e+000 moles of the following reaction have been added:
-
-	                 Relative
-	Reactant            moles
-
-	CO2                  1.00000
-
-	                 Relative
-	Element             moles
-	C                    1.00000
-	O                    2.00000
-
------------------------------------Gas phase-----------------------------------
-
-Total pressure: 1064.99      atmospheres          (Peng-Robinson calculation)
-    Gas volume:  1.00e+000 liters
-  Molar volume:  3.90e-002 liters/mole
-   P * Vm / RT:  1.45380  (Compressibility Factor Z) 
-
-                                                        Moles in gas
-                                            ----------------------------------
-Component         log P           P    phi     Initial       Final       Delta
-
-CO2(g)             3.02  1.051e+003  0.401  2.431e+001  2.530e+001  9.986e-001
-H2O(g)             1.15  1.403e+001  0.051  3.339e-001  3.377e-001  3.793e-003
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	C                1.706e+000  1.696e+000
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   2.859      Charge balance
-                                       pe  =  12.471      Adjusted to redox equilibrium
-       Specific Conductance (uS/cm, 75 oC) = 1305
-                          Density (g/cm3)  =   1.03404
-                               Volume (L)  =   1.11377
-                        Activity of water  =   0.971
-                           Ionic strength  =  1.443e-003
-                       Mass of water (kg)  =  9.939e-001
-                 Total alkalinity (eq/kg)  =  1.228e-009
-                       Total CO2 (mol/kg)  =  1.706e+000
-                      Temperature (deg C)  =  75.00
-                           Pressure (atm)  = 1064.99
-                  Electrical balance (eq)  = -1.220e-009
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  37
-                                  Total H  = 1.103371e+002
-                                  Total O  = 5.856063e+001
-
-----------------------------Distribution of species----------------------------
-
-                                               Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
-
-   H+             1.443e-003  1.383e-003    -2.841    -2.859    -0.018      0.00
-   OH-            3.781e-010  3.616e-010    -9.422    -9.442    -0.019     -7.01
-   H2O            5.551e+001  9.710e-001     1.744    -0.013     0.000     17.71
-C(-4)        0.000e+000
-   CH4            0.000e+000  0.000e+000  -104.738  -104.738     0.000     32.22
-C(4)         1.706e+000
-   CO2            1.705e+000  1.706e+000     0.232     0.232     0.000     33.27
-   HCO3-          1.443e-003  1.381e-003    -2.841    -2.860    -0.019     27.23
-   CO3-2          2.252e-010  1.892e-010    -9.647    -9.723    -0.076      2.32
-H(0)         7.079e-035
-   H2             3.539e-035  3.541e-035   -34.451   -34.451     0.000     28.21
-O(0)         6.002e-011
-   O2             3.001e-011  3.002e-011   -10.523   -10.523     0.000     30.79
-
-------------------------------Saturation indices-------------------------------
-
-	Phase               SI   log IAP   log K(348 K, 1065 atm)
-
-	CH4(g)         -102.51   -104.74   -2.23  CH4
-	CO2(g)            1.84      0.23   -1.61  CO2	 Pressure 1051.0 atm, phi 0.401.
-	H2(g)           -31.32    -34.45   -3.13  H2
-	H2O(g)           -0.15     -0.01    0.14  H2O	 Pressure  14.0 atm, phi 0.051.
-	O2(g)            -6.85    -10.52   -3.67  O2
-
-
-------------------
-End of simulation.
-------------------
-
-------------------------------------
-Reading input data for simulation 4.
-------------------------------------
-
-	USE solution 1
-	USE gas_phase 1
-	USE reaction 1
-	REACTION_TEMPERATURE 4
-	 100
-	USER_GRAPH 2
-	 -headings 100C
-	END
------------------------------------------
-Beginning of batch-reaction calculations.
------------------------------------------
-
-Reaction step 1.
-
-WARNING: Element C is contained in gas CO2(g) (which has 0.0 mass),
-but is not in solution or other phases.
-Using solution 1.	
-Using gas phase 1.	
-Using temperature 4.	
-Using reaction 1.	
-
-Reaction 1.	
-
-	 0.000e+000 moles of the following reaction have been added:
-
-	                 Relative
-	Reactant            moles
-
-	CO2                  1.00000
-
-	                 Relative
-	Element             moles
-	C                    1.00000
-	O                    2.00000
-
------------------------------------Gas phase-----------------------------------
-
-Total pressure:  1.00      atmospheres          (Peng-Robinson calculation)
-    Gas volume:  1.00e+000 liters
-  Molar volume:  3.04e+001 liters/mole
-   P * Vm / RT:  0.99132  (Compressibility Factor Z) 
-
-                                                        Moles in gas
-                                            ----------------------------------
-Component         log P           P    phi     Initial       Final       Delta
-
-CO2(g)           -99.99  0.000e+000  1.000  0.000e+000  0.000e+000  0.000e+000
-H2O(g)            -0.00  9.971e-001  0.991  0.000e+000  3.285e-002  3.285e-002
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	Pure water     
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   6.120      Charge balance
-                                       pe  =   6.720      Adjusted to redox equilibrium
-       Specific Conductance (uS/cm, 100 oC) = 1
-                          Density (g/cm3)  =   0.95835
-                               Volume (L)  =   1.04285
-                        Activity of water  =   1.000
-                           Ionic strength  =  7.610e-007
-                       Mass of water (kg)  =  9.994e-001
-                 Total alkalinity (eq/kg)  =  1.217e-009
-                    Total carbon (mol/kg)  =  0.000e+000
-                       Total CO2 (mol/kg)  =  0.000e+000
-                      Temperature (deg C)  = 100.00
-                           Pressure (atm)  =  1.00
-                  Electrical balance (eq)  = -1.217e-009
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.08
-                               Iterations  =  23
-                                  Total H  = 1.109467e+002
-                                  Total O  = 5.547337e+001
-
-----------------------------Distribution of species----------------------------
-
-                                               Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
-
-   OH-            7.616e-007  7.607e-007    -6.118    -6.119    -0.001     -5.96
-   H+             7.604e-007  7.594e-007    -6.119    -6.120    -0.001      0.00
-   H2O            5.551e+001  1.000e+000     1.744    -0.000     0.000     18.80
-H(0)         1.629e-029
-   H2             8.146e-030  8.146e-030   -29.089   -29.089     0.000     28.57
-O(0)         2.746e-015
-   O2             1.373e-015  1.373e-015   -14.862   -14.862     0.000     33.90
-
-------------------------------Saturation indices-------------------------------
-
-	Phase               SI   log IAP   log K(373 K,   1 atm)
-
-	H2(g)           -25.99    -29.09   -3.10  H2
-	H2O(g)           -0.00     -0.00    0.00  H2O	 Pressure   1.0 atm, phi 0.991.
-	O2(g)           -11.75    -14.86   -3.11  O2
-
-
-Reaction step 2.
-
-Using solution 1.	
-Using gas phase 1.	
-Using temperature 4.	
-Using reaction 1.	
-
-Reaction 1.	
-
-	 1.000e+000 moles of the following reaction have been added:
-
-	                 Relative
-	Reactant            moles
-
-	CO2                  1.00000
-
-	                 Relative
-	Element             moles
-	C                    1.00000
-	O                    2.00000
-
------------------------------------Gas phase-----------------------------------
-
-Total pressure: 23.30      atmospheres          (Peng-Robinson calculation)
-    Gas volume:  1.00e+000 liters
-  Molar volume:  1.23e+000 liters/mole
-   P * Vm / RT:  0.93389  (Compressibility Factor Z) 
-
-                                                        Moles in gas
-                                            ----------------------------------
-Component         log P           P    phi     Initial       Final       Delta
-
-CO2(g)             1.35  2.216e+001  0.939  0.000e+000  7.749e-001  7.749e-001
-H2O(g)             0.06  1.138e+000  0.877  3.285e-002  3.980e-002  6.953e-003
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	C                2.253e-001  2.251e-001
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   3.536      Charge balance
-                                       pe  =   9.310      Adjusted to redox equilibrium
-       Specific Conductance (uS/cm, 100 oC) = 365
-                          Density (g/cm3)  =   0.96456
-                               Volume (L)  =   1.05771
-                        Activity of water  =   0.996
-                           Ionic strength  =  2.980e-004
-                       Mass of water (kg)  =  9.993e-001
-                 Total alkalinity (eq/kg)  =  1.217e-009
-                       Total CO2 (mol/kg)  =  2.253e-001
-                      Temperature (deg C)  = 100.00
-                           Pressure (atm)  = 23.30
-                  Electrical balance (eq)  = -1.216e-009
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  31
-                                  Total H  = 1.109328e+002
-                                  Total O  = 5.591664e+001
-
-----------------------------Distribution of species----------------------------
-
-                                               Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
-
-   H+             2.980e-004  2.914e-004    -3.526    -3.536    -0.010      0.00
-   OH-            2.059e-009  2.011e-009    -8.686    -8.697    -0.010     -6.02
-   H2O            5.551e+001  9.962e-001     1.744    -0.002     0.000     18.78
-C(-4)        0.000e+000
-   CH4            0.000e+000  0.000e+000   -87.927   -87.927     0.000     32.22
-C(4)         2.253e-001
-   CO2            2.250e-001  2.250e-001    -0.648    -0.648     0.000     21.03
-   HCO3-          2.980e-004  2.912e-004    -3.526    -3.536    -0.010     24.63
-   CO3-2          7.857e-011  7.164e-011   -10.105   -10.145    -0.040     -8.82
-H(0)         1.556e-029
-   H2             7.780e-030  7.781e-030   -29.109   -29.109     0.000     28.56
-O(0)         2.872e-015
-   O2             1.436e-015  1.436e-015   -14.843   -14.843     0.000     33.82
-
-------------------------------Saturation indices-------------------------------
-
-	Phase               SI   log IAP   log K(373 K,  23 atm)
-
-	CH4(g)          -84.88    -87.93   -3.04  CH4
-	CO2(g)            1.30     -0.65   -1.95  CO2	 Pressure  22.2 atm, phi 0.939.
-	H2(g)           -26.01    -29.11   -3.10  H2
-	H2O(g)           -0.00     -0.00   -0.00  H2O	 Pressure   1.1 atm, phi 0.877.
-	O2(g)           -11.72    -14.84   -3.13  O2
-
-
-Reaction step 3.
-
-Using solution 1.	
-Using gas phase 1.	
-Using temperature 4.	
-Using reaction 1.	
-
-Reaction 1.	
-
-	 1.000e+000 moles of the following reaction have been added:
-
-	                 Relative
-	Reactant            moles
-
-	CO2                  1.00000
-
-	                 Relative
-	Element             moles
-	C                    1.00000
-	O                    2.00000
-
------------------------------------Gas phase-----------------------------------
-
-Total pressure: 44.13      atmospheres          (Peng-Robinson calculation)
-    Gas volume:  1.00e+000 liters
-  Molar volume:  6.09e-001 liters/mole
-   P * Vm / RT:  0.87714  (Compressibility Factor Z) 
-
-                                                        Moles in gas
-                                            ----------------------------------
-Component         log P           P    phi     Initial       Final       Delta
-
-CO2(g)             1.63  4.284e+001  0.888  7.749e-001  1.595e+000  8.200e-001
-H2O(g)             0.11  1.293e+000  0.779  3.980e-002  4.815e-002  8.344e-003
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	C                4.055e-001  4.052e-001
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   3.406      Charge balance
-                                       pe  =   1.982      Adjusted to redox equilibrium
-       Specific Conductance (uS/cm, 100 oC) = 492
-                          Density (g/cm3)  =   0.96949
-                               Volume (L)  =   1.06944
-                        Activity of water  =   0.993
-                           Ionic strength  =  4.029e-004
-                       Mass of water (kg)  =  9.991e-001
-                 Total alkalinity (eq/kg)  =  1.217e-009
-                       Total CO2 (mol/kg)  =  4.055e-001
-                      Temperature (deg C)  = 100.00
-                           Pressure (atm)  = 44.13
-                  Electrical balance (eq)  = -1.216e-009
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  35
-                                  Total H  = 1.109161e+002
-                                  Total O  = 5.626837e+001
-
-----------------------------Distribution of species----------------------------
-
-                                               Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
-
-   H+             4.029e-004  3.925e-004    -3.395    -3.406    -0.011      0.00
-   OH-            1.555e-009  1.514e-009    -8.808    -8.820    -0.012     -6.11
-   H2O            5.551e+001  9.931e-001     1.744    -0.003     0.000     18.76
-C(-4)        9.398e-029
-   CH4            9.398e-029  9.399e-029   -28.027   -28.027     0.000     32.22
-C(4)         4.055e-001
-   CO2            4.051e-001  4.051e-001    -0.392    -0.392     0.000     21.38
-   HCO3-          4.029e-004  3.923e-004    -3.395    -3.406    -0.012     24.70
-   CO3-2          8.150e-011  7.325e-011   -10.089   -10.135    -0.046     -8.56
-H(0)         1.252e-014
-   H2             6.258e-015  6.259e-015   -14.204   -14.204     0.000     28.55
-O(0)         0.000e+000
-   O2             0.000e+000  0.000e+000   -44.672   -44.672     0.000     33.76
-
-------------------------------Saturation indices-------------------------------
-
-	Phase               SI   log IAP   log K(373 K,  44 atm)
-
-	CH4(g)          -25.00    -28.03   -3.02  CH4
-	CO2(g)            1.55     -0.39   -1.94  CO2	 Pressure  42.8 atm, phi 0.888.
-	H2(g)           -11.10    -14.20   -3.10  H2
-	H2O(g)            0.00     -0.00   -0.01  H2O	 Pressure   1.3 atm, phi 0.779.
-	O2(g)           -41.53    -44.67   -3.14  O2
-
-
-Reaction step 4.
-
-Using solution 1.	
-Using gas phase 1.	
-Using temperature 4.	
-Using reaction 1.	
-
-Reaction 1.	
-
-	 1.000e+000 moles of the following reaction have been added:
-
-	                 Relative
-	Reactant            moles
-
-	CO2                  1.00000
-
-	                 Relative
-	Element             moles
-	C                    1.00000
-	O                    2.00000
-
------------------------------------Gas phase-----------------------------------
-
-Total pressure: 63.41      atmospheres          (Peng-Robinson calculation)
-    Gas volume:  1.00e+000 liters
-  Molar volume:  3.98e-001 liters/mole
-   P * Vm / RT:  0.82509  (Compressibility Factor Z) 
-
-                                                        Moles in gas
-                                            ----------------------------------
-Component         log P           P    phi     Initial       Final       Delta
-
-CO2(g)             1.79  6.194e+001  0.843  1.595e+000  2.452e+000  8.568e-001
-H2O(g)             0.17  1.465e+000  0.694  4.815e-002  5.800e-002  9.850e-003
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	C                5.489e-001  5.483e-001
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   3.339      Charge balance
-                                       pe  =   1.909      Adjusted to redox equilibrium
-       Specific Conductance (uS/cm, 100 oC) = 576
-                          Density (g/cm3)  =   0.97342
-                               Volume (L)  =   1.07863
-                        Activity of water  =   0.991
-                           Ionic strength  =  4.715e-004
-                       Mass of water (kg)  =  9.989e-001
-                 Total alkalinity (eq/kg)  =  1.217e-009
-                       Total CO2 (mol/kg)  =  5.489e-001
-                      Temperature (deg C)  = 100.00
-                           Pressure (atm)  = 63.41
-                  Electrical balance (eq)  = -1.216e-009
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  24
-                                  Total H  = 1.108964e+002
-                                  Total O  = 5.654487e+001
-
-----------------------------Distribution of species----------------------------
-
-                                               Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
-
-   H+             4.715e-004  4.585e-004    -3.327    -3.339    -0.012      0.00
-   OH-            1.352e-009  1.313e-009    -8.869    -8.882    -0.013     -6.19
-   H2O            5.551e+001  9.907e-001     1.744    -0.004     0.000     18.74
-C(-4)        1.669e-027
-   CH4            1.669e-027  1.669e-027   -26.778   -26.778     0.000     32.22
-C(4)         5.489e-001
-   CO2            5.484e-001  5.485e-001    -0.261    -0.261     0.000     21.69
-   HCO3-          4.715e-004  4.582e-004    -3.327    -3.339    -0.012     24.76
-   CO3-2          8.387e-011  7.477e-011   -10.076   -10.126    -0.050     -8.33
-H(0)         2.354e-014
-   H2             1.177e-014  1.177e-014   -13.929   -13.929     0.000     28.54
-O(0)         0.000e+000
-   O2             0.000e+000  0.000e+000   -45.238   -45.238     0.000     33.69
-
-------------------------------Saturation indices-------------------------------
-
-	Phase               SI   log IAP   log K(373 K,  63 atm)
-
-	CH4(g)          -23.77    -26.78   -3.01  CH4
-	CO2(g)            1.67     -0.26   -1.94  CO2	 Pressure  61.9 atm, phi 0.843.
-	H2(g)           -10.83    -13.93   -3.10  H2
-	H2O(g)            0.01     -0.00   -0.01  H2O	 Pressure   1.5 atm, phi 0.694.
-	O2(g)           -42.09    -45.24   -3.15  O2
-
-
-Reaction step 5.
-
-Using solution 1.	
-Using gas phase 1.	
-Using temperature 4.	
-Using reaction 1.	
-
-Reaction 1.	
-
-	 1.000e+000 moles of the following reaction have been added:
-
-	                 Relative
-	Reactant            moles
-
-	CO2                  1.00000
-
-	                 Relative
-	Element             moles
-	C                    1.00000
-	O                    2.00000
-
------------------------------------Gas phase-----------------------------------
-
-Total pressure: 81.19      atmospheres          (Peng-Robinson calculation)
-    Gas volume:  1.00e+000 liters
-  Molar volume:  2.94e-001 liters/mole
-   P * Vm / RT:  0.77826  (Compressibility Factor Z) 
-
-                                                        Moles in gas
-                                            ----------------------------------
-Component         log P           P    phi     Initial       Final       Delta
-
-CO2(g)             1.90  7.954e+001  0.804  2.452e+000  3.338e+000  8.859e-001
-H2O(g)             0.22  1.655e+000  0.620  5.800e-002  6.944e-002  1.144e-002
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	C                6.632e-001  6.624e-001
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   3.296      Charge balance
-                                       pe  =   1.857      Adjusted to redox equilibrium
-       Specific Conductance (uS/cm, 100 oC) = 636
-                          Density (g/cm3)  =   0.97657
-                               Volume (L)  =   1.08581
-                        Activity of water  =   0.989
-                           Ionic strength  =  5.210e-004
-                       Mass of water (kg)  =  9.987e-001
-                 Total alkalinity (eq/kg)  =  1.218e-009
-                       Total CO2 (mol/kg)  =  6.632e-001
-                      Temperature (deg C)  = 100.00
-                           Pressure (atm)  = 81.19
-                  Electrical balance (eq)  = -1.216e-009
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  22
-                                  Total H  = 1.108736e+002
-                                  Total O  = 5.676155e+001
-
-----------------------------Distribution of species----------------------------
-
-                                               Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
-
-   H+             5.210e-004  5.060e-004    -3.283    -3.296    -0.013      0.00
-   OH-            1.243e-009  1.205e-009    -8.906    -8.919    -0.013     -6.27
-   H2O            5.551e+001  9.887e-001     1.744    -0.005     0.000     18.72
-C(-4)        1.121e-026
-   CH4            1.121e-026  1.121e-026   -25.950   -25.950     0.000     32.22
-C(4)         6.632e-001
-   CO2            6.627e-001  6.628e-001    -0.179    -0.179     0.000     21.98
-   HCO3-          5.210e-004  5.056e-004    -3.283    -3.296    -0.013     24.81
-   CO3-2          8.593e-011  7.619e-011   -10.066   -10.118    -0.052     -8.12
-H(0)         3.576e-014
-   H2             1.788e-014  1.788e-014   -13.748   -13.748     0.000     28.53
-O(0)         0.000e+000
-   O2             0.000e+000  0.000e+000   -45.616   -45.616     0.000     33.64
-
-------------------------------Saturation indices-------------------------------
-
-	Phase               SI   log IAP   log K(373 K,  81 atm)
-
-	CH4(g)          -22.96    -25.95   -2.99  CH4
-	CO2(g)            1.75     -0.18   -1.93  CO2	 Pressure  79.5 atm, phi 0.804.
-	H2(g)           -10.65    -13.75   -3.10  H2
-	H2O(g)            0.01     -0.00   -0.02  H2O	 Pressure   1.7 atm, phi 0.620.
-	O2(g)           -42.46    -45.62   -3.16  O2
-
-
-Reaction step 6.
-
-Using solution 1.	
-Using gas phase 1.	
-Using temperature 4.	
-Using reaction 1.	
-
-Reaction 1.	
-
-	 1.000e+000 moles of the following reaction have been added:
-
-	                 Relative
-	Reactant            moles
-
-	CO2                  1.00000
-
-	                 Relative
-	Element             moles
-	C                    1.00000
-	O                    2.00000
-
------------------------------------Gas phase-----------------------------------
-
-Total pressure: 97.67      atmospheres          (Peng-Robinson calculation)
-    Gas volume:  1.00e+000 liters
-  Molar volume:  2.31e-001 liters/mole
-   P * Vm / RT:  0.73690  (Compressibility Factor Z) 
-
-                                                        Moles in gas
-                                            ----------------------------------
-Component         log P           P    phi     Initial       Final       Delta
-
-CO2(g)             1.98  9.580e+001  0.770  3.338e+000  4.246e+000  9.083e-001
-H2O(g)             0.27  1.862e+000  0.556  6.944e-002  8.254e-002  1.310e-002
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	C                7.553e-001  7.541e-001
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   3.266      Charge balance
-                                       pe  =   2.060      Adjusted to redox equilibrium
-       Specific Conductance (uS/cm, 100 oC) = 681
-                          Density (g/cm3)  =   0.97912
-                               Volume (L)  =   1.09145
-                        Activity of water  =   0.987
-                           Ionic strength  =  5.587e-004
-                       Mass of water (kg)  =  9.985e-001
-                 Total alkalinity (eq/kg)  =  1.218e-009
-                       Total CO2 (mol/kg)  =  7.553e-001
-                      Temperature (deg C)  = 100.00
-                           Pressure (atm)  = 97.67
-                  Electrical balance (eq)  = -1.217e-009
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  23
-                                  Total H  = 1.108474e+002
-                                  Total O  = 5.693194e+001
-
-----------------------------Distribution of species----------------------------
-
-                                               Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
-
-   H+             5.587e-004  5.420e-004    -3.253    -3.266    -0.013      0.00
-   OH-            1.175e-009  1.139e-009    -8.930    -8.944    -0.014     -6.33
-   H2O            5.551e+001  9.872e-001     1.744    -0.006     0.000     18.71
-C(-4)        5.146e-028
-   CH4            5.146e-028  5.147e-028   -27.288   -27.288     0.000     32.22
-C(4)         7.553e-001
-   CO2            7.547e-001  7.548e-001    -0.122    -0.122     0.000     22.25
-   HCO3-          5.587e-004  5.416e-004    -3.253    -3.266    -0.013     24.86
-   CO3-2          8.777e-011  7.751e-011   -10.057   -10.111    -0.054     -7.93
-H(0)         1.586e-014
-   H2             7.932e-015  7.933e-015   -14.101   -14.101     0.000     28.52
-O(0)         0.000e+000
-   O2             0.000e+000  0.000e+000   -44.924   -44.924     0.000     33.58
-
-------------------------------Saturation indices-------------------------------
-
-	Phase               SI   log IAP   log K(373 K,  98 atm)
-
-	CH4(g)          -24.31    -27.29   -2.98  CH4
-	CO2(g)            1.80     -0.12   -1.92  CO2	 Pressure  95.8 atm, phi 0.770.
-	H2(g)           -11.00    -14.10   -3.10  H2
-	H2O(g)            0.02     -0.01   -0.02  H2O	 Pressure   1.9 atm, phi 0.556.
-	O2(g)           -41.76    -44.92   -3.17  O2
-
-
-Reaction step 7.
-
-Using solution 1.	
-Using gas phase 1.	
-Using temperature 4.	
-Using reaction 1.	
-
-Reaction 1.	
-
-	 1.000e+000 moles of the following reaction have been added:
-
-	                 Relative
-	Reactant            moles
-
-	CO2                  1.00000
-
-	                 Relative
-	Element             moles
-	C                    1.00000
-	O                    2.00000
-
------------------------------------Gas phase-----------------------------------
-
-Total pressure: 113.09      atmospheres          (Peng-Robinson calculation)
-    Gas volume:  1.00e+000 liters
-  Molar volume:  1.90e-001 liters/mole
-   P * Vm / RT:  0.70109  (Compressibility Factor Z) 
-
-                                                        Moles in gas
-                                            ----------------------------------
-Component         log P           P    phi     Initial       Final       Delta
-
-CO2(g)             2.05  1.110e+002  0.740  4.246e+000  5.171e+000  9.249e-001
-H2O(g)             0.32  2.089e+000  0.499  8.254e-002  9.733e-002  1.479e-002
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	C                8.307e-001  8.292e-001
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   3.244      Charge balance
-                                       pe  =   2.015      Adjusted to redox equilibrium
-       Specific Conductance (uS/cm, 100 oC) = 717
-                          Density (g/cm3)  =   0.98123
-                               Volume (L)  =   1.09595
-                        Activity of water  =   0.986
-                           Ionic strength  =  5.885e-004
-                       Mass of water (kg)  =  9.982e-001
-                 Total alkalinity (eq/kg)  =  1.219e-009
-                       Total CO2 (mol/kg)  =  8.307e-001
-                      Temperature (deg C)  = 100.00
-                           Pressure (atm)  = 113.09
-                  Electrical balance (eq)  = -1.217e-009
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  22
-                                  Total H  = 1.108178e+002
-                                  Total O  = 5.706733e+001
-
-----------------------------Distribution of species----------------------------
-
-                                               Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
-
-   H+             5.885e-004  5.706e-004    -3.230    -3.244    -0.013      0.00
-   OH-            1.130e-009  1.094e-009    -8.947    -8.961    -0.014     -6.40
-   H2O            5.551e+001  9.859e-001     1.744    -0.006     0.000     18.70
-C(-4)        1.918e-027
-   CH4            1.918e-027  1.918e-027   -26.717   -26.717     0.000     32.22
-C(4)         8.307e-001
-   CO2            8.301e-001  8.302e-001    -0.081    -0.081     0.000     22.49
-   HCO3-          5.885e-004  5.701e-004    -3.230    -3.244    -0.014     24.90
-   CO3-2          8.945e-011  7.876e-011   -10.048   -10.104    -0.055     -7.75
-H(0)         2.132e-014
-   H2             1.066e-014  1.066e-014   -13.972   -13.972     0.000     28.52
-O(0)         0.000e+000
-   O2             0.000e+000  0.000e+000   -45.193   -45.193     0.000     33.54
-
-------------------------------Saturation indices-------------------------------
-
-	Phase               SI   log IAP   log K(373 K, 113 atm)
-
-	CH4(g)          -23.75    -26.72   -2.96  CH4
-	CO2(g)            1.84     -0.08   -1.92  CO2	 Pressure 111.0 atm, phi 0.740.
-	H2(g)           -10.87    -13.97   -3.10  H2
-	H2O(g)            0.02     -0.01   -0.02  H2O	 Pressure   2.1 atm, phi 0.499.
-	O2(g)           -42.02    -45.19   -3.17  O2
-
-
-Reaction step 8.
-
-Using solution 1.	
-Using gas phase 1.	
-Using temperature 4.	
-Using reaction 1.	
-
-Reaction 1.	
-
-	 1.000e+000 moles of the following reaction have been added:
-
-	                 Relative
-	Reactant            moles
-
-	CO2                  1.00000
-
-	                 Relative
-	Element             moles
-	C                    1.00000
-	O                    2.00000
-
------------------------------------Gas phase-----------------------------------
-
-Total pressure: 127.80      atmospheres          (Peng-Robinson calculation)
-    Gas volume:  1.00e+000 liters
-  Molar volume:  1.61e-001 liters/mole
-   P * Vm / RT:  0.67082  (Compressibility Factor Z) 
-
-                                                        Moles in gas
-                                            ----------------------------------
-Component         log P           P    phi     Initial       Final       Delta
-
-CO2(g)             2.10  1.255e+002  0.713  5.171e+000  6.108e+000  9.370e-001
-H2O(g)             0.37  2.338e+000  0.450  9.733e-002  1.138e-001  1.649e-002
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	C                8.940e-001  8.922e-001
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   3.226      Charge balance
-                                       pe  =   1.887      Adjusted to redox equilibrium
-       Specific Conductance (uS/cm, 100 oC) = 747
-                          Density (g/cm3)  =   0.98304
-                               Volume (L)  =   1.09959
-                        Activity of water  =   0.985
-                           Ionic strength  =  6.132e-004
-                       Mass of water (kg)  =  9.979e-001
-                 Total alkalinity (eq/kg)  =  1.220e-009
-                       Total CO2 (mol/kg)  =  8.940e-001
-                      Temperature (deg C)  = 100.00
-                           Pressure (atm)  = 127.80
-                  Electrical balance (eq)  = -1.217e-009
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  21
-                                  Total H  = 1.107848e+002
-                                  Total O  = 5.717674e+001
-
-----------------------------Distribution of species----------------------------
-
-                                               Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
-
-   H+             6.132e-004  5.942e-004    -3.212    -3.226    -0.014      0.00
-   OH-            1.098e-009  1.062e-009    -8.959    -8.974    -0.014     -6.46
-   H2O            5.551e+001  9.848e-001     1.744    -0.007     0.000     18.68
-C(-4)        2.979e-026
-   CH4            2.979e-026  2.979e-026   -25.526   -25.526     0.000     32.22
-C(4)         8.940e-001
-   CO2            8.934e-001  8.935e-001    -0.049    -0.049     0.000     22.72
-   HCO3-          6.132e-004  5.936e-004    -3.212    -3.226    -0.014     24.94
-   CO3-2          9.104e-011  7.996e-011   -10.041   -10.097    -0.056     -7.59
-H(0)         4.120e-014
-   H2             2.060e-014  2.060e-014   -13.686   -13.686     0.000     28.51
-O(0)         0.000e+000
-   O2             0.000e+000  0.000e+000   -45.777   -45.777     0.000     33.49
-
-------------------------------Saturation indices-------------------------------
-
-	Phase               SI   log IAP   log K(373 K, 128 atm)
-
-	CH4(g)          -22.58    -25.53   -2.95  CH4
-	CO2(g)            1.86     -0.05   -1.91  CO2	 Pressure 125.5 atm, phi 0.713.
-	H2(g)           -10.59    -13.69   -3.10  H2
-	H2O(g)            0.02     -0.01   -0.03  H2O	 Pressure   2.3 atm, phi 0.450.
-	O2(g)           -42.60    -45.78   -3.18  O2
-
-
-Reaction step 9.
-
-Using solution 1.	
-Using gas phase 1.	
-Using temperature 4.	
-Using reaction 1.	
-
-Reaction 1.	
-
-	 1.000e+000 moles of the following reaction have been added:
-
-	                 Relative
-	Reactant            moles
-
-	CO2                  1.00000
-
-	                 Relative
-	Element             moles
-	C                    1.00000
-	O                    2.00000
-
------------------------------------Gas phase-----------------------------------
-
-Total pressure: 142.14      atmospheres          (Peng-Robinson calculation)
-    Gas volume:  1.00e+000 liters
-  Molar volume:  1.39e-001 liters/mole
-   P * Vm / RT:  0.64603  (Compressibility Factor Z) 
-
-                                                        Moles in gas
-                                            ----------------------------------
-Component         log P           P    phi     Initial       Final       Delta
-
-CO2(g)             2.14  1.395e+002  0.688  6.108e+000  7.053e+000  9.456e-001
-H2O(g)             0.42  2.611e+000  0.406  1.138e-001  1.320e-001  1.818e-002
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	C                9.488e-001  9.465e-001
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   3.212      Charge balance
-                                       pe  =   1.838      Adjusted to redox equilibrium
-       Specific Conductance (uS/cm, 100 oC) = 773
-                          Density (g/cm3)  =   0.98462
-                               Volume (L)  =   1.10262
-                        Activity of water  =   0.984
-                           Ionic strength  =  6.344e-004
-                       Mass of water (kg)  =  9.976e-001
-                 Total alkalinity (eq/kg)  =  1.220e-009
-                       Total CO2 (mol/kg)  =  9.488e-001
-                      Temperature (deg C)  = 100.00
-                           Pressure (atm)  = 142.14
-                  Electrical balance (eq)  = -1.217e-009
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  22
-                                  Total H  = 1.107484e+002
-                                  Total O  = 5.726730e+001
-
-----------------------------Distribution of species----------------------------
-
-                                               Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
-
-   H+             6.344e-004  6.144e-004    -3.198    -3.212    -0.014      0.00
-   OH-            1.074e-009  1.039e-009    -8.969    -8.983    -0.015     -6.51
-   H2O            5.551e+001  9.839e-001     1.744    -0.007     0.000     18.67
-C(-4)        9.902e-026
-   CH4            9.902e-026  9.903e-026   -25.004   -25.004     0.000     32.22
-C(4)         9.488e-001
-   CO2            9.482e-001  9.483e-001    -0.023    -0.023     0.000     22.94
-   HCO3-          6.344e-004  6.139e-004    -3.198    -3.212    -0.014     24.99
-   CO3-2          9.257e-011  8.114e-011   -10.034   -10.091    -0.057     -7.43
-H(0)         5.434e-014
-   H2             2.717e-014  2.717e-014   -13.566   -13.566     0.000     28.50
-O(0)         0.000e+000
-   O2             0.000e+000  0.000e+000   -46.029   -46.029     0.000     33.45
-
-------------------------------Saturation indices-------------------------------
-
-	Phase               SI   log IAP   log K(373 K, 142 atm)
-
-	CH4(g)          -22.07    -25.00   -2.94  CH4
-	CO2(g)            1.88     -0.02   -1.91  CO2	 Pressure 139.5 atm, phi 0.688.
-	H2(g)           -10.47    -13.57   -3.10  H2
-	H2O(g)            0.03     -0.01   -0.03  H2O	 Pressure   2.6 atm, phi 0.406.
-	O2(g)           -42.84    -46.03   -3.19  O2
-
-
-Reaction step 10.
-
-Using solution 1.	
-Using gas phase 1.	
-Using temperature 4.	
-Using reaction 1.	
-
-Reaction 1.	
-
-	 1.000e+000 moles of the following reaction have been added:
-
-	                 Relative
-	Reactant            moles
-
-	CO2                  1.00000
-
-	                 Relative
-	Element             moles
-	C                    1.00000
-	O                    2.00000
-
------------------------------------Gas phase-----------------------------------
-
-Total pressure: 156.52      atmospheres          (Peng-Robinson calculation)
-    Gas volume:  1.00e+000 liters
-  Molar volume:  1.23e-001 liters/mole
-   P * Vm / RT:  0.62666  (Compressibility Factor Z) 
-
-                                                        Moles in gas
-                                            ----------------------------------
-Component         log P           P    phi     Initial       Final       Delta
-
-CO2(g)             2.19  1.536e+002  0.665  7.053e+000  8.005e+000  9.515e-001
-H2O(g)             0.46  2.913e+000  0.367  1.320e-001  1.518e-001  1.983e-002
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	C                9.978e-001  9.951e-001
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   3.199      Charge balance
-                                       pe  =   1.906      Adjusted to redox equilibrium
-       Specific Conductance (uS/cm, 100 oC) = 796
-                          Density (g/cm3)  =   0.98607
-                               Volume (L)  =   1.10522
-                        Activity of water  =   0.983
-                           Ionic strength  =  6.534e-004
-                       Mass of water (kg)  =  9.973e-001
-                 Total alkalinity (eq/kg)  =  1.221e-009
-                       Total CO2 (mol/kg)  =  9.978e-001
-                      Temperature (deg C)  = 100.00
-                           Pressure (atm)  = 156.52
-                  Electrical balance (eq)  = -1.217e-009
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  23
-                                  Total H  = 1.107088e+002
-                                  Total O  = 5.734457e+001
-
-----------------------------Distribution of species----------------------------
-
-                                               Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
-
-   H+             6.534e-004  6.326e-004    -3.185    -3.199    -0.014      0.00
-   OH-            1.056e-009  1.020e-009    -8.977    -8.991    -0.015     -6.57
-   H2O            5.551e+001  9.830e-001     1.744    -0.007     0.000     18.66
-C(-4)        3.722e-026
-   CH4            3.722e-026  3.722e-026   -25.429   -25.429     0.000     32.22
-C(4)         9.978e-001
-   CO2            9.972e-001  9.973e-001    -0.001    -0.001     0.000     23.16
-   HCO3-          6.534e-004  6.320e-004    -3.185    -3.199    -0.014     25.03
-   CO3-2          9.409e-011  8.234e-011   -10.026   -10.084    -0.058     -7.28
-H(0)         4.165e-014
-   H2             2.083e-014  2.083e-014   -13.681   -13.681     0.000     28.50
-O(0)         0.000e+000
-   O2             0.000e+000  0.000e+000   -45.810   -45.810     0.000     33.40
-
-------------------------------Saturation indices-------------------------------
-
-	Phase               SI   log IAP   log K(373 K, 157 atm)
-
-	CH4(g)          -22.50    -25.43   -2.92  CH4
-	CO2(g)            1.90     -0.00   -1.90  CO2	 Pressure 153.6 atm, phi 0.665.
-	H2(g)           -10.58    -13.68   -3.10  H2
-	H2O(g)            0.03     -0.01   -0.04  H2O	 Pressure   2.9 atm, phi 0.367.
-	O2(g)           -42.61    -45.81   -3.20  O2
-
-
-Reaction step 11.
-
-Using solution 1.	
-Using gas phase 1.	
-Using temperature 4.	
-Using reaction 1.	
-
-Reaction 1.	
-
-	 1.000e+000 moles of the following reaction have been added:
-
-	                 Relative
-	Reactant            moles
-
-	CO2                  1.00000
-
-	                 Relative
-	Element             moles
-	C                    1.00000
-	O                    2.00000
-
------------------------------------Gas phase-----------------------------------
-
-Total pressure: 171.35      atmospheres          (Peng-Robinson calculation)
-    Gas volume:  1.00e+000 liters
-  Molar volume:  1.09e-001 liters/mole
-   P * Vm / RT:  0.61268  (Compressibility Factor Z) 
-
-                                                        Moles in gas
-                                            ----------------------------------
-Component         log P           P    phi     Initial       Final       Delta
-
-CO2(g)             2.23  1.681e+002  0.644  8.005e+000  8.960e+000  9.551e-001
-H2O(g)             0.51  3.250e+000  0.331  1.518e-001  1.732e-001  2.140e-002
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	C                1.043e+000  1.040e+000
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   3.187      Charge balance
-                                       pe  =   1.818      Adjusted to redox equilibrium
-       Specific Conductance (uS/cm, 100 oC) = 817
-                          Density (g/cm3)  =   0.98743
-                               Volume (L)  =   1.10753
-                        Activity of water  =   0.982
-                           Ionic strength  =  6.712e-004
-                       Mass of water (kg)  =  9.969e-001
-                 Total alkalinity (eq/kg)  =  1.222e-009
-                       Total CO2 (mol/kg)  =  1.043e+000
-                      Temperature (deg C)  = 100.00
-                           Pressure (atm)  = 171.35
-                  Electrical balance (eq)  = -1.218e-009
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  26
-                                  Total H  = 1.106660e+002
-                                  Total O  = 5.741290e+001
-
-----------------------------Distribution of species----------------------------
-
-                                               Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
-
-   H+             6.712e-004  6.495e-004    -3.173    -3.187    -0.014      0.00
-   OH-            1.041e-009  1.005e-009    -8.983    -8.998    -0.015     -6.63
-   H2O            5.551e+001  9.823e-001     1.744    -0.008     0.000     18.64
-C(-4)        2.372e-025
-   CH4            2.372e-025  2.372e-025   -24.625   -24.625     0.000     32.22
-C(4)         1.043e+000
-   CO2            1.043e+000  1.043e+000     0.018     0.018     0.000     23.39
-   HCO3-          6.712e-004  6.489e-004    -3.173    -3.188    -0.015     25.07
-   CO3-2          9.566e-011  8.358e-011   -10.019   -10.078    -0.059     -7.12
-H(0)         6.487e-014
-   H2             3.243e-014  3.244e-014   -13.489   -13.489     0.000     28.49
-O(0)         0.000e+000
-   O2             0.000e+000  0.000e+000   -46.206   -46.206     0.000     33.36
-
-------------------------------Saturation indices-------------------------------
-
-	Phase               SI   log IAP   log K(373 K, 171 atm)
-
-	CH4(g)          -21.71    -24.62   -2.91  CH4
-	CO2(g)            1.92      0.02   -1.90  CO2	 Pressure 168.1 atm, phi 0.644.
-	H2(g)           -10.39    -13.49   -3.10  H2
-	H2O(g)            0.03     -0.01   -0.04  H2O	 Pressure   3.2 atm, phi 0.331.
-	O2(g)           -43.00    -46.21   -3.20  O2
-
-
-Reaction step 12.
-
-Using solution 1.	
-Using gas phase 1.	
-Using temperature 4.	
-Using reaction 1.	
-
-Reaction 1.	
-
-	 1.000e+000 moles of the following reaction have been added:
-
-	                 Relative
-	Reactant            moles
-
-	CO2                  1.00000
-
-	                 Relative
-	Element             moles
-	C                    1.00000
-	O                    2.00000
-
------------------------------------Gas phase-----------------------------------
-
-Total pressure: 187.08      atmospheres          (Peng-Robinson calculation)
-    Gas volume:  1.00e+000 liters
-  Molar volume:  9.89e-002 liters/mole
-   P * Vm / RT:  0.60411  (Compressibility Factor Z) 
-
-                                                        Moles in gas
-                                            ----------------------------------
-Component         log P           P    phi     Initial       Final       Delta
-
-CO2(g)             2.26  1.835e+002  0.623  8.960e+000  9.917e+000  9.571e-001
-H2O(g)             0.56  3.628e+000  0.300  1.732e-001  1.961e-001  2.288e-002
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	C                1.087e+000  1.083e+000
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   3.177      Charge balance
-                                       pe  =   2.005      Adjusted to redox equilibrium
-       Specific Conductance (uS/cm, 100 oC) = 838
-                          Density (g/cm3)  =   0.98876
-                               Volume (L)  =   1.10966
-                        Activity of water  =   0.982
-                           Ionic strength  =  6.884e-004
-                       Mass of water (kg)  =  9.965e-001
-                 Total alkalinity (eq/kg)  =  1.222e-009
-                       Total CO2 (mol/kg)  =  1.087e+000
-                      Temperature (deg C)  = 100.00
-                           Pressure (atm)  = 187.08
-                  Electrical balance (eq)  = -1.218e-009
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  27
-                                  Total H  = 1.106202e+002
-                                  Total O  = 5.747576e+001
-
-----------------------------Distribution of species----------------------------
-
-                                               Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
-
-   H+             6.884e-004  6.659e-004    -3.162    -3.177    -0.014      0.00
-   OH-            1.028e-009  9.930e-010    -8.988    -9.003    -0.015     -6.69
-   H2O            5.551e+001  9.815e-001     1.744    -0.008     0.000     18.63
-C(-4)        9.500e-027
-   CH4            9.500e-027  9.501e-027   -26.022   -26.022     0.000     32.22
-C(4)         1.087e+000
-   CO2            1.086e+000  1.086e+000     0.036     0.036     0.000     23.63
-   HCO3-          6.884e-004  6.653e-004    -3.162    -3.177    -0.015     25.11
-   CO3-2          9.733e-011  8.491e-011   -10.012   -10.071    -0.059     -6.95
-H(0)         2.845e-014
-   H2             1.423e-014  1.423e-014   -13.847   -13.847     0.000     28.48
-O(0)         0.000e+000
-   O2             0.000e+000  0.000e+000   -45.503   -45.503     0.000     33.31
-
-------------------------------Saturation indices-------------------------------
-
-	Phase               SI   log IAP   log K(373 K, 187 atm)
-
-	CH4(g)          -23.12    -26.02   -2.90  CH4
-	CO2(g)            1.93      0.04   -1.89  CO2	 Pressure 183.5 atm, phi 0.623.
-	H2(g)           -10.75    -13.85   -3.10  H2
-	H2O(g)            0.04     -0.01   -0.04  H2O	 Pressure   3.6 atm, phi 0.300.
-	O2(g)           -42.29    -45.50   -3.21  O2
-
-
-Reaction step 13.
-
-Using solution 1.	
-Using gas phase 1.	
-Using temperature 4.	
-Using reaction 1.	
-
-Reaction 1.	
-
-	 1.000e+000 moles of the following reaction have been added:
-
-	                 Relative
-	Reactant            moles
-
-	CO2                  1.00000
-
-	                 Relative
-	Element             moles
-	C                    1.00000
-	O                    2.00000
-
------------------------------------Gas phase-----------------------------------
-
-Total pressure: 204.19      atmospheres          (Peng-Robinson calculation)
-    Gas volume:  1.00e+000 liters
-  Molar volume:  9.01e-002 liters/mole
-   P * Vm / RT:  0.60102  (Compressibility Factor Z) 
-
-                                                        Moles in gas
-                                            ----------------------------------
-Component         log P           P    phi     Initial       Final       Delta
-
-CO2(g)             2.30  2.001e+002  0.602  9.917e+000  1.087e+001  9.578e-001
-H2O(g)             0.61  4.055e+000  0.271  1.961e-001  2.203e-001  2.422e-002
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	C                1.130e+000  1.125e+000
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   3.166      Charge balance
-                                       pe  =   1.964      Adjusted to redox equilibrium
-       Specific Conductance (uS/cm, 100 oC) = 859
-                          Density (g/cm3)  =   0.99010
-                               Volume (L)  =   1.11168
-                        Activity of water  =   0.981
-                           Ionic strength  =  7.056e-004
-                       Mass of water (kg)  =  9.960e-001
-                 Total alkalinity (eq/kg)  =  1.224e-009
-                       Total CO2 (mol/kg)  =  1.130e+000
-                      Temperature (deg C)  = 100.00
-                           Pressure (atm)  = 204.19
-                  Electrical balance (eq)  = -1.219e-009
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  29
-                                  Total H  = 1.105718e+002
-                                  Total O  = 5.753594e+001
-
-----------------------------Distribution of species----------------------------
-
-                                               Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
-
-   H+             7.056e-004  6.824e-004    -3.151    -3.166    -0.015      0.00
-   OH-            1.018e-009  9.825e-010    -8.992    -9.008    -0.015     -6.76
-   H2O            5.551e+001  9.808e-001     1.744    -0.008     0.000     18.61
-C(-4)        2.496e-026
-   CH4            2.496e-026  2.497e-026   -25.603   -25.603     0.000     32.22
-C(4)         1.130e+000
-   CO2            1.129e+000  1.129e+000     0.053     0.053     0.000     23.88
-   HCO3-          7.056e-004  6.817e-004    -3.151    -3.166    -0.015     25.16
-   CO3-2          9.914e-011  8.636e-011   -10.004   -10.064    -0.060     -6.77
-H(0)         3.551e-014
-   H2             1.776e-014  1.776e-014   -13.751   -13.751     0.000     28.48
-O(0)         0.000e+000
-   O2             0.000e+000  0.000e+000   -45.709   -45.709     0.000     33.26
-
-------------------------------Saturation indices-------------------------------
-
-	Phase               SI   log IAP   log K(373 K, 204 atm)
-
-	CH4(g)          -22.72    -25.60   -2.88  CH4
-	CO2(g)            1.94      0.05   -1.89  CO2	 Pressure 200.1 atm, phi 0.602.
-	H2(g)           -10.65    -13.75   -3.10  H2
-	H2O(g)            0.04     -0.01   -0.05  H2O	 Pressure   4.1 atm, phi 0.271.
-	O2(g)           -42.49    -45.71   -3.22  O2
-
-
-Reaction step 14.
-
-Using solution 1.	
-Using gas phase 1.	
-Using temperature 4.	
-Using reaction 1.	
-
-Reaction 1.	
-
-	 1.000e+000 moles of the following reaction have been added:
-
-	                 Relative
-	Reactant            moles
-
-	CO2                  1.00000
-
-	                 Relative
-	Element             moles
-	C                    1.00000
-	O                    2.00000
-
------------------------------------Gas phase-----------------------------------
-
-Total pressure: 223.21      atmospheres          (Peng-Robinson calculation)
-    Gas volume:  1.00e+000 liters
-  Molar volume:  8.28e-002 liters/mole
-   P * Vm / RT:  0.60354  (Compressibility Factor Z) 
-
-                                                        Moles in gas
-                                            ----------------------------------
-Component         log P           P    phi     Initial       Final       Delta
-
-CO2(g)             2.34  2.187e+002  0.582  1.087e+001  1.183e+001  9.574e-001
-H2O(g)             0.66  4.541e+000  0.244  2.203e-001  2.457e-001  2.540e-002
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	C                1.173e+000  1.168e+000
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   3.155      Charge balance
-                                       pe  =   1.953      Adjusted to redox equilibrium
-       Specific Conductance (uS/cm, 100 oC) = 880
-                          Density (g/cm3)  =   0.99148
-                               Volume (L)  =   1.11367
-                        Activity of water  =   0.980
-                           Ionic strength  =  7.234e-004
-                       Mass of water (kg)  =  9.956e-001
-                 Total alkalinity (eq/kg)  =  1.231e-009
-                       Total CO2 (mol/kg)  =  1.173e+000
-                      Temperature (deg C)  = 100.00
-                           Pressure (atm)  = 223.21
-                  Electrical balance (eq)  = -1.225e-009
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  29
-                                  Total H  = 1.105210e+002
-                                  Total O  = 5.759571e+001
-
-----------------------------Distribution of species----------------------------
-
-                                               Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
-
-   H+             7.234e-004  6.994e-004    -3.141    -3.155    -0.015      0.00
-   OH-            1.009e-009  9.735e-010    -8.996    -9.012    -0.015     -6.83
-   H2O            5.551e+001  9.800e-001     1.744    -0.009     0.000     18.60
-C(-4)        3.727e-026
-   CH4            3.727e-026  3.728e-026   -25.429   -25.429     0.000     32.22
-C(4)         1.173e+000
-   CO2            1.172e+000  1.172e+000     0.069     0.069     0.000     24.16
-   HCO3-          7.234e-004  6.986e-004    -3.141    -3.156    -0.015     25.21
-   CO3-2          1.012e-010  8.800e-011    -9.995   -10.056    -0.061     -6.57
-H(0)         3.844e-014
-   H2             1.922e-014  1.922e-014   -13.716   -13.716     0.000     28.47
-O(0)         0.000e+000
-   O2             0.000e+000  0.000e+000   -45.793   -45.793     0.000     33.21
-
-------------------------------Saturation indices-------------------------------
-
-	Phase               SI   log IAP   log K(373 K, 223 atm)
-
-	CH4(g)          -22.56    -25.43   -2.87  CH4
-	CO2(g)            1.95      0.07   -1.88  CO2	 Pressure 218.7 atm, phi 0.582.
-	H2(g)           -10.62    -13.72   -3.10  H2
-	H2O(g)            0.04     -0.01   -0.05  H2O	 Pressure   4.5 atm, phi 0.244.
-	O2(g)           -42.56    -45.79   -3.23  O2
-
-
-Reaction step 15.
-
-Using solution 1.	
-Using gas phase 1.	
-Using temperature 4.	
-Using reaction 1.	
-
-Reaction 1.	
-
-	 1.000e+000 moles of the following reaction have been added:
-
-	                 Relative
-	Reactant            moles
-
-	CO2                  1.00000
-
-	                 Relative
-	Element             moles
-	C                    1.00000
-	O                    2.00000
-
------------------------------------Gas phase-----------------------------------
-
-Total pressure: 244.71      atmospheres          (Peng-Robinson calculation)
-    Gas volume:  1.00e+000 liters
-  Molar volume:  7.66e-002 liters/mole
-   P * Vm / RT:  0.61189  (Compressibility Factor Z) 
-
-                                                        Moles in gas
-                                            ----------------------------------
-Component         log P           P    phi     Initial       Final       Delta
-
-CO2(g)             2.38  2.396e+002  0.562  1.183e+001  1.279e+001  9.562e-001
-H2O(g)             0.71  5.098e+000  0.220  2.457e-001  2.721e-001  2.636e-002
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	C                1.217e+000  1.211e+000
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   3.144      Charge balance
-                                       pe  =   1.922      Adjusted to redox equilibrium
-       Specific Conductance (uS/cm, 100 oC) = 903
-                          Density (g/cm3)  =   0.99292
-                               Volume (L)  =   1.11568
-                        Activity of water  =   0.979
-                           Ionic strength  =  7.423e-004
-                       Mass of water (kg)  =  9.951e-001
-                 Total alkalinity (eq/kg)  =  1.232e-009
-                       Total CO2 (mol/kg)  =  1.217e+000
-                      Temperature (deg C)  = 100.00
-                           Pressure (atm)  = 244.71
-                  Electrical balance (eq)  = -1.226e-009
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  36
-                                  Total H  = 1.104682e+002
-                                  Total O  = 5.765697e+001
-
-----------------------------Distribution of species----------------------------
-
-                                               Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
-
-   H+             7.423e-004  7.174e-004    -3.129    -3.144    -0.015      0.00
-   OH-            1.001e-009  9.659e-010    -8.999    -9.015    -0.016     -6.91
-   H2O            5.551e+001  9.793e-001     1.744    -0.009     0.000     18.58
-C(-4)        8.224e-026
-   CH4            8.224e-026  8.225e-026   -25.085   -25.085     0.000     32.22
-C(4)         1.217e+000
-   CO2            1.217e+000  1.217e+000     0.085     0.085     0.000     24.47
-   HCO3-          7.423e-004  7.166e-004    -3.129    -3.145    -0.015     25.26
-   CO3-2          1.035e-010  8.986e-011    -9.985   -10.046    -0.061     -6.36
-H(0)         4.582e-014
-   H2             2.291e-014  2.291e-014   -13.640   -13.640     0.000     28.46
-O(0)         0.000e+000
-   O2             0.000e+000  0.000e+000   -45.962   -45.962     0.000     33.14
-
-------------------------------Saturation indices-------------------------------
-
-	Phase               SI   log IAP   log K(373 K, 245 atm)
-
-	CH4(g)          -22.24    -25.08   -2.85  CH4
-	CO2(g)            1.96      0.09   -1.87  CO2	 Pressure 239.6 atm, phi 0.562.
-	H2(g)           -10.54    -13.64   -3.10  H2
-	H2O(g)            0.05     -0.01   -0.06  H2O	 Pressure   5.1 atm, phi 0.220.
-	O2(g)           -42.72    -45.96   -3.24  O2
-
-
-Reaction step 16.
-
-Using solution 1.	
-Using gas phase 1.	
-Using temperature 4.	
-Using reaction 1.	
-
-Reaction 1.	
-
-	 1.000e+000 moles of the following reaction have been added:
-
-	                 Relative
-	Reactant            moles
-
-	CO2                  1.00000
-
-	                 Relative
-	Element             moles
-	C                    1.00000
-	O                    2.00000
-
------------------------------------Gas phase-----------------------------------
-
-Total pressure: 269.32      atmospheres          (Peng-Robinson calculation)
-    Gas volume:  1.00e+000 liters
-  Molar volume:  7.12e-002 liters/mole
-   P * Vm / RT:  0.62636  (Compressibility Factor Z) 
-
-                                                        Moles in gas
-                                            ----------------------------------
-Component         log P           P    phi     Initial       Final       Delta
-
-CO2(g)             2.42  2.636e+002  0.543  1.279e+001  1.374e+001  9.543e-001
-H2O(g)             0.76  5.738e+000  0.198  2.721e-001  2.992e-001  2.708e-002
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	C                1.264e+000  1.257e+000
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   3.133      Charge balance
-                                       pe  =   2.034      Adjusted to redox equilibrium
-       Specific Conductance (uS/cm, 100 oC) = 928
-                          Density (g/cm3)  =   0.99446
-                               Volume (L)  =   1.11774
-                        Activity of water  =   0.978
-                           Ionic strength  =  7.627e-004
-                       Mass of water (kg)  =  9.946e-001
-                 Total alkalinity (eq/kg)  =  1.233e-009
-                       Total CO2 (mol/kg)  =  1.264e+000
-                      Temperature (deg C)  = 100.00
-                           Pressure (atm)  = 269.32
-                  Electrical balance (eq)  = -1.226e-009
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  42
-                                  Total H  = 1.104141e+002
-                                  Total O  = 5.772131e+001
-
-----------------------------Distribution of species----------------------------
-
-                                               Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
-
-   H+             7.627e-004  7.368e-004    -3.118    -3.133    -0.015      0.00
-   OH-            9.952e-010  9.598e-010    -9.002    -9.018    -0.016     -7.00
-   H2O            5.551e+001  9.785e-001     1.744    -0.009     0.000     18.56
-C(-4)        1.298e-026
-   CH4            1.298e-026  1.298e-026   -25.887   -25.887     0.000     32.22
-C(4)         1.264e+000
-   CO2            1.263e+000  1.263e+000     0.101     0.102     0.000     24.82
-   HCO3-          7.627e-004  7.360e-004    -3.118    -3.133    -0.015     25.33
-   CO3-2          1.061e-010  9.203e-011    -9.974   -10.036    -0.062     -6.11
-H(0)         2.818e-014
-   H2             1.409e-014  1.409e-014   -13.851   -13.851     0.000     28.45
-O(0)         0.000e+000
-   O2             0.000e+000  0.000e+000   -45.559   -45.559     0.000     33.07
-
-------------------------------Saturation indices-------------------------------
-
-	Phase               SI   log IAP   log K(373 K, 269 atm)
-
-	CH4(g)          -23.06    -25.89   -2.83  CH4
-	CO2(g)            1.97      0.10   -1.87  CO2	 Pressure 263.6 atm, phi 0.543.
-	H2(g)           -10.75    -13.85   -3.10  H2
-	H2O(g)            0.06     -0.01   -0.07  H2O	 Pressure   5.7 atm, phi 0.198.
-	O2(g)           -42.30    -45.56   -3.26  O2
-
-
-Reaction step 17.
-
-Using solution 1.	
-Using gas phase 1.	
-Using temperature 4.	
-Using reaction 1.	
-
-Reaction 1.	
-
-	 1.000e+000 moles of the following reaction have been added:
-
-	                 Relative
-	Reactant            moles
-
-	CO2                  1.00000
-
-	                 Relative
-	Element             moles
-	C                    1.00000
-	O                    2.00000
-
------------------------------------Gas phase-----------------------------------
-
-Total pressure: 297.77      atmospheres          (Peng-Robinson calculation)
-    Gas volume:  1.00e+000 liters
-  Molar volume:  6.66e-002 liters/mole
-   P * Vm / RT:  0.64737  (Compressibility Factor Z) 
-
-                                                        Moles in gas
-                                            ----------------------------------
-Component         log P           P    phi     Initial       Final       Delta
-
-CO2(g)             2.46  2.913e+002  0.524  1.374e+001  1.469e+001  9.519e-001
-H2O(g)             0.81  6.476e+000  0.179  2.992e-001  3.267e-001  2.751e-002
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	C                1.313e+000  1.305e+000
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   3.120      Charge balance
-                                       pe  =   2.103      Adjusted to redox equilibrium
-       Specific Conductance (uS/cm, 100 oC) = 955
-                          Density (g/cm3)  =   0.99611
-                               Volume (L)  =   1.11989
-                        Activity of water  =   0.978
-                           Ionic strength  =  7.850e-004
-                       Mass of water (kg)  =  9.941e-001
-                 Total alkalinity (eq/kg)  =  1.234e-009
-                       Total CO2 (mol/kg)  =  1.313e+000
-                      Temperature (deg C)  = 100.00
-                           Pressure (atm)  = 297.77
-                  Electrical balance (eq)  = -1.227e-009
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  75
-                                  Total H  = 1.103591e+002
-                                  Total O  = 5.778999e+001
-
-----------------------------Distribution of species----------------------------
-
-                                               Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
-
-   H+             7.850e-004  7.580e-004    -3.105    -3.120    -0.015      0.00
-   OH-            9.909e-010  9.552e-010    -9.004    -9.020    -0.016     -7.10
-   H2O            5.551e+001  9.777e-001     1.744    -0.010     0.000     18.54
-C(-4)        4.623e-027
-   CH4            4.623e-027  4.624e-027   -26.335   -26.335     0.000     32.22
-C(4)         1.313e+000
-   CO2            1.312e+000  1.312e+000     0.118     0.118     0.000     25.21
-   HCO3-          7.850e-004  7.572e-004    -3.105    -3.121    -0.016     25.40
-   CO3-2          1.092e-010  9.456e-011    -9.962   -10.024    -0.063     -5.83
-H(0)         2.119e-014
-   H2             1.060e-014  1.060e-014   -13.975   -13.975     0.000     28.44
-O(0)         0.000e+000
-   O2             0.000e+000  0.000e+000   -45.333   -45.333     0.000     33.00
-
-------------------------------Saturation indices-------------------------------
-
-	Phase               SI   log IAP   log K(373 K, 298 atm)
-
-	CH4(g)          -23.53    -26.34   -2.81  CH4
-	CO2(g)            1.98      0.12   -1.86  CO2	 Pressure 291.3 atm, phi 0.524.
-	H2(g)           -10.87    -13.97   -3.10  H2
-	H2O(g)            0.06     -0.01   -0.07  H2O	 Pressure   6.5 atm, phi 0.179.
-	O2(g)           -42.06    -45.33   -3.27  O2
-
-
-Reaction step 18.
-
-Using solution 1.	
-Using gas phase 1.	
-Using temperature 4.	
-Using reaction 1.	
-
-Reaction 1.	
-
-	 1.000e+000 moles of the following reaction have been added:
-
-	                 Relative
-	Reactant            moles
-
-	CO2                  1.00000
-
-	                 Relative
-	Element             moles
-	C                    1.00000
-	O                    2.00000
-
------------------------------------Gas phase-----------------------------------
-
-Total pressure: 330.87      atmospheres          (Peng-Robinson calculation)
-    Gas volume:  1.00e+000 liters
-  Molar volume:  6.25e-002 liters/mole
-   P * Vm / RT:  0.67541  (Compressibility Factor Z) 
-
-                                                        Moles in gas
-                                            ----------------------------------
-Component         log P           P    phi     Initial       Final       Delta
-
-CO2(g)             2.51  3.235e+002  0.507  1.469e+001  1.564e+001  9.492e-001
-H2O(g)             0.86  7.327e+000  0.161  3.267e-001  3.543e-001  2.760e-002
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	C                1.365e+000  1.356e+000
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   3.107      Charge balance
-                                       pe  =  10.664      Adjusted to redox equilibrium
-       Specific Conductance (uS/cm, 100 oC) = 984
-                          Density (g/cm3)  =   0.99788
-                               Volume (L)  =   1.12213
-                        Activity of water  =   0.977
-                           Ionic strength  =  8.098e-004
-                       Mass of water (kg)  =  9.936e-001
-                 Total alkalinity (eq/kg)  =  1.235e-009
-                       Total CO2 (mol/kg)  =  1.365e+000
-                      Temperature (deg C)  = 100.00
-                           Pressure (atm)  = 330.87
-                  Electrical balance (eq)  = -1.227e-009
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  95
-                                  Total H  = 1.103039e+002
-                                  Total O  = 5.786398e+001
-
-----------------------------Distribution of species----------------------------
-
-                                               Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
-
-   H+             8.098e-004  7.816e-004    -3.092    -3.107    -0.015      0.00
-   OH-            9.885e-010  9.524e-010    -9.005    -9.021    -0.016     -7.22
-   H2O            5.551e+001  9.768e-001     1.744    -0.010     0.000     18.51
-C(-4)        0.000e+000
-   CH4            0.000e+000  0.000e+000   -94.720   -94.720     0.000     32.22
-C(4)         1.365e+000
-   CO2            1.364e+000  1.364e+000     0.135     0.135     0.000     25.66
-   HCO3-          8.098e-004  7.807e-004    -3.092    -3.108    -0.016     25.48
-   CO3-2          1.129e-010  9.755e-011    -9.947   -10.011    -0.063     -5.51
-H(0)         1.647e-031
-   H2             8.236e-032  8.237e-032   -31.084   -31.084     0.000     28.43
-O(0)         1.451e-011
-   O2             7.256e-012  7.257e-012   -11.139   -11.139     0.000     32.91
-
-------------------------------Saturation indices-------------------------------
-
-	Phase               SI   log IAP   log K(373 K, 331 atm)
-
-	CH4(g)          -91.94    -94.72   -2.78  CH4
-	CO2(g)            1.98      0.13   -1.85  CO2	 Pressure 323.5 atm, phi 0.507.
-	H2(g)           -27.98    -31.08   -3.10  H2
-	H2O(g)            0.07     -0.01   -0.08  H2O	 Pressure   7.3 atm, phi 0.161.
-	O2(g)            -7.85    -11.14   -3.29  O2
-
-
-Reaction step 19.
-
-Using solution 1.	
-Using gas phase 1.	
-Using temperature 4.	
-Using reaction 1.	
-
-Reaction 1.	
-
-	 1.000e+000 moles of the following reaction have been added:
-
-	                 Relative
-	Reactant            moles
-
-	CO2                  1.00000
-
-	                 Relative
-	Element             moles
-	C                    1.00000
-	O                    2.00000
-
------------------------------------Gas phase-----------------------------------
-
-Total pressure: 369.58      atmospheres          (Peng-Robinson calculation)
-    Gas volume:  1.00e+000 liters
-  Molar volume:  5.89e-002 liters/mole
-   P * Vm / RT:  0.71115  (Compressibility Factor Z) 
-
-                                                        Moles in gas
-                                            ----------------------------------
-Component         log P           P    phi     Initial       Final       Delta
-
-CO2(g)             2.56  3.613e+002  0.490  1.564e+001  1.659e+001  9.464e-001
-H2O(g)             0.92  8.310e+000  0.145  3.543e-001  3.816e-001  2.732e-002
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	C                1.419e+000  1.410e+000
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   3.093      Charge balance
-                                       pe  =  10.678      Adjusted to redox equilibrium
-       Specific Conductance (uS/cm, 100 oC) = 1018
-                          Density (g/cm3)  =   0.99979
-                               Volume (L)  =   1.12448
-                        Activity of water  =   0.976
-                           Ionic strength  =  8.376e-004
-                       Mass of water (kg)  =  9.931e-001
-                 Total alkalinity (eq/kg)  =  1.235e-009
-                       Total CO2 (mol/kg)  =  1.419e+000
-                      Temperature (deg C)  = 100.00
-                           Pressure (atm)  = 369.58
-                  Electrical balance (eq)  = -1.227e-009
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  87
-                                  Total H  = 1.102492e+002
-                                  Total O  = 5.794382e+001
-
-----------------------------Distribution of species----------------------------
-
-                                               Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
-
-   H+             8.376e-004  8.081e-004    -3.077    -3.093    -0.016      0.00
-   OH-            9.885e-010  9.519e-010    -9.005    -9.021    -0.016     -7.35
-   H2O            5.551e+001  9.759e-001     1.744    -0.011     0.000     18.48
-C(-4)        0.000e+000
-   CH4            0.000e+000  0.000e+000   -94.720   -94.720     0.000     32.22
-C(4)         1.419e+000
-   CO2            1.419e+000  1.419e+000     0.152     0.152     0.000     26.18
-   HCO3-          8.376e-004  8.071e-004    -3.077    -3.093    -0.016     25.58
-   CO3-2          1.173e-010  1.011e-010    -9.931    -9.995    -0.064     -5.14
-H(0)         1.592e-031
-   H2             7.962e-032  7.964e-032   -31.099   -31.099     0.000     28.41
-O(0)         1.451e-011
-   O2             7.254e-012  7.255e-012   -11.139   -11.139     0.000     32.80
-
-------------------------------Saturation indices-------------------------------
-
-	Phase               SI   log IAP   log K(373 K, 370 atm)
-
-	CH4(g)          -91.97    -94.72   -2.75  CH4
-	CO2(g)            1.99      0.15   -1.84  CO2	 Pressure 361.3 atm, phi 0.490.
-	H2(g)           -28.00    -31.10   -3.10  H2
-	H2O(g)            0.08     -0.01   -0.09  H2O	 Pressure   8.3 atm, phi 0.145.
-	O2(g)            -7.83    -11.14   -3.31  O2
-
-
-Reaction step 20.
-
-Using solution 1.	
-Using gas phase 1.	
-Using temperature 4.	
-Using reaction 1.	
-
-Reaction 1.	
-
-	 1.000e+000 moles of the following reaction have been added:
-
-	                 Relative
-	Reactant            moles
-
-	CO2                  1.00000
-
-	                 Relative
-	Element             moles
-	C                    1.00000
-	O                    2.00000
-
------------------------------------Gas phase-----------------------------------
-
-Total pressure: 415.02      atmospheres          (Peng-Robinson calculation)
-    Gas volume:  1.00e+000 liters
-  Molar volume:  5.57e-002 liters/mole
-   P * Vm / RT:  0.75540  (Compressibility Factor Z) 
-
-                                                        Moles in gas
-                                            ----------------------------------
-Component         log P           P    phi     Initial       Final       Delta
-
-CO2(g)             2.61  4.056e+002  0.476  1.659e+001  1.753e+001  9.439e-001
-H2O(g)             0.98  9.442e+000  0.131  3.816e-001  4.082e-001  2.662e-002
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	C                1.477e+000  1.466e+000
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   3.077      Charge balance
-                                       pe  =  10.693      Adjusted to redox equilibrium
-       Specific Conductance (uS/cm, 100 oC) = 1056
-                          Density (g/cm3)  =   1.00185
-                               Volume (L)  =   1.12690
-                        Activity of water  =   0.975
-                           Ionic strength  =  8.691e-004
-                       Mass of water (kg)  =  9.926e-001
-                 Total alkalinity (eq/kg)  =  1.236e-009
-                       Total CO2 (mol/kg)  =  1.477e+000
-                      Temperature (deg C)  = 100.00
-                           Pressure (atm)  = 415.02
-                  Electrical balance (eq)  = -1.227e-009
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  95
-                                  Total H  = 1.101960e+002
-                                  Total O  = 5.802948e+001
-
-----------------------------Distribution of species----------------------------
-
-                                               Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
-
-   H+             8.691e-004  8.381e-004    -3.061    -3.077    -0.016      0.00
-   OH-            9.914e-010  9.542e-010    -9.004    -9.020    -0.017     -7.50
-   H2O            5.551e+001  9.749e-001     1.744    -0.011     0.000     18.44
-C(-4)        0.000e+000
-   CH4            0.000e+000  0.000e+000   -94.722   -94.722     0.000     32.22
-C(4)         1.477e+000
-   CO2            1.476e+000  1.476e+000     0.169     0.169     0.000     26.77
-   HCO3-          8.691e-004  8.371e-004    -3.061    -3.077    -0.016     25.68
-   CO3-2          1.225e-010  1.054e-010    -9.912    -9.977    -0.065     -4.72
-H(0)         1.530e-031
-   H2             7.652e-032  7.654e-032   -31.116   -31.116     0.000     28.39
-O(0)         1.451e-011
-   O2             7.255e-012  7.257e-012   -11.139   -11.139     0.000     32.69
-
-------------------------------Saturation indices-------------------------------
-
-	Phase               SI   log IAP   log K(373 K, 415 atm)
-
-	CH4(g)          -92.01    -94.72   -2.71  CH4
-	CO2(g)            1.99      0.17   -1.82  CO2	 Pressure 405.6 atm, phi 0.476.
-	H2(g)           -28.02    -31.12   -3.10  H2
-	H2O(g)            0.09     -0.01   -0.10  H2O	 Pressure   9.4 atm, phi 0.131.
-	O2(g)            -7.81    -11.14   -3.33  O2
-
-
-Reaction step 21.
-
-WARNING: Numerical method failed, switching to numerical derivatives.
-WARNING: Maximum iterations exceeded, 100
-
-WARNING: Numerical method failed with this set of convergence parameters.
-
-WARNING: Trying smaller step size, pe step size 10, 5 ... 
-
-Using solution 1.	
-Using gas phase 1.	
-Using temperature 4.	
-Using reaction 1.	
-
-Reaction 1.	
-
-	 1.000e+000 moles of the following reaction have been added:
-
-	                 Relative
-	Reactant            moles
-
-	CO2                  1.00000
-
-	                 Relative
-	Element             moles
-	C                    1.00000
-	O                    2.00000
-
------------------------------------Gas phase-----------------------------------
-
-Total pressure: 468.56      atmospheres          (Peng-Robinson calculation)
-    Gas volume:  1.00e+000 liters
-  Molar volume:  5.29e-002 liters/mole
-   P * Vm / RT:  0.80922  (Compressibility Factor Z) 
-
-                                                        Moles in gas
-                                            ----------------------------------
-Component         log P           P    phi     Initial       Final       Delta
-
-CO2(g)             2.66  4.578e+002  0.465  1.753e+001  1.848e+001  9.419e-001
-H2O(g)             1.03  1.075e+001  0.119  4.082e-001  4.337e-001  2.547e-002
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	C                1.536e+000  1.524e+000
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   3.059      Charge balance
-                                       pe  =  10.710      Adjusted to redox equilibrium
-       Specific Conductance (uS/cm, 100 oC) = 1099
-                          Density (g/cm3)  =   1.00407
-                               Volume (L)  =   1.12934
-                        Activity of water  =   0.974
-                           Ionic strength  =  9.052e-004
-                       Mass of water (kg)  =  9.922e-001
-                 Total alkalinity (eq/kg)  =  1.237e-009
-                       Total CO2 (mol/kg)  =  1.536e+000
-                      Temperature (deg C)  = 100.00
-                           Pressure (atm)  = 468.56
-                  Electrical balance (eq)  = -1.227e-009
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  11
-                                  Total H  = 1.101451e+002
-                                  Total O  = 5.812017e+001
-
-----------------------------Distribution of species----------------------------
-
-                                               Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
-
-   H+             9.052e-004  8.724e-004    -3.043    -3.059    -0.016      0.00
-   OH-            9.982e-010  9.601e-010    -9.001    -9.018    -0.017     -7.67
-   H2O            5.551e+001  9.739e-001     1.744    -0.011     0.000     18.40
-C(-4)        0.000e+000
-   CH4            0.000e+000  0.000e+000   -94.726   -94.726     0.000     32.22
-C(4)         1.536e+000
-   CO2            1.535e+000  1.535e+000     0.186     0.186     0.000     27.44
-   HCO3-          9.052e-004  8.713e-004    -3.043    -3.060    -0.017     25.81
-   CO3-2          1.288e-010  1.105e-010    -9.890    -9.957    -0.066     -4.24
-H(0)         1.461e-031
-   H2             7.305e-032  7.306e-032   -31.136   -31.136     0.000     28.38
-O(0)         1.451e-011
-   O2             7.257e-012  7.259e-012   -11.139   -11.139     0.000     32.55
-
-------------------------------Saturation indices-------------------------------
-
-	Phase               SI   log IAP   log K(373 K, 469 atm)
-
-	CH4(g)          -92.06    -94.73   -2.67  CH4
-	CO2(g)            2.00      0.19   -1.81  CO2	 Pressure 457.8 atm, phi 0.465.
-	H2(g)           -28.04    -31.14   -3.10  H2
-	H2O(g)            0.11     -0.01   -0.12  H2O	 Pressure  10.7 atm, phi 0.119.
-	O2(g)            -7.78    -11.14   -3.36  O2
-
-
-Reaction step 22.
-
-Using solution 1.	
-Using gas phase 1.	
-Using temperature 4.	
-Using reaction 1.	
-
-Reaction 1.	
-
-	 1.000e+000 moles of the following reaction have been added:
-
-	                 Relative
-	Reactant            moles
-
-	CO2                  1.00000
-
-	                 Relative
-	Element             moles
-	C                    1.00000
-	O                    2.00000
-
------------------------------------Gas phase-----------------------------------
-
-Total pressure: 531.88      atmospheres          (Peng-Robinson calculation)
-    Gas volume:  1.00e+000 liters
-  Molar volume:  5.03e-002 liters/mole
-   P * Vm / RT:  0.87397  (Compressibility Factor Z) 
-
-                                                        Moles in gas
-                                            ----------------------------------
-Component         log P           P    phi     Initial       Final       Delta
-
-CO2(g)             2.72  5.196e+002  0.456  1.848e+001  1.942e+001  9.412e-001
-H2O(g)             1.09  1.224e+001  0.108  4.337e-001  4.575e-001  2.382e-002
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	C                1.596e+000  1.583e+000
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   3.040      Charge balance
-                                       pe  =  10.729      Adjusted to redox equilibrium
-       Specific Conductance (uS/cm, 100 oC) = 1150
-                          Density (g/cm3)  =   1.00643
-                               Volume (L)  =   1.13169
-                        Activity of water  =   0.973
-                           Ionic strength  =  9.468e-004
-                       Mass of water (kg)  =  9.917e-001
-                 Total alkalinity (eq/kg)  =  1.237e-009
-                       Total CO2 (mol/kg)  =  1.596e+000
-                      Temperature (deg C)  = 100.00
-                           Pressure (atm)  = 531.88
-                  Electrical balance (eq)  = -1.227e-009
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  21
-                                  Total H  = 1.100974e+002
-                                  Total O  = 5.821394e+001
-
-----------------------------Distribution of species----------------------------
-
-                                               Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
-
-   H+             9.468e-004  9.119e-004    -3.024    -3.040    -0.016      0.00
-   OH-            1.010e-009  9.708e-010    -8.996    -9.013    -0.017     -7.86
-   H2O            5.551e+001  9.729e-001     1.744    -0.012     0.000     18.35
-C(-4)        0.000e+000
-   CH4            0.000e+000  0.000e+000   -94.733   -94.733     0.000     32.22
-C(4)         1.596e+000
-   CO2            1.595e+000  1.595e+000     0.203     0.203     0.000     28.20
-   HCO3-          9.468e-004  9.107e-004    -3.024    -3.041    -0.017     25.95
-   CO3-2          1.364e-010  1.168e-010    -9.865    -9.933    -0.067     -3.69
-H(0)         1.383e-031
-   H2             6.917e-032  6.919e-032   -31.160   -31.160     0.000     28.35
-O(0)         1.451e-011
-   O2             7.257e-012  7.259e-012   -11.139   -11.139     0.000     32.40
-
-------------------------------Saturation indices-------------------------------
-
-	Phase               SI   log IAP   log K(373 K, 532 atm)
-
-	CH4(g)          -92.11    -94.73   -2.62  CH4
-	CO2(g)            2.00      0.20   -1.79  CO2	 Pressure 519.6 atm, phi 0.456.
-	H2(g)           -28.06    -31.16   -3.10  H2
-	H2O(g)            0.12     -0.01   -0.13  H2O	 Pressure  12.2 atm, phi 0.108.
-	O2(g)            -7.75    -11.14   -3.39  O2
-
-
-Reaction step 23.
-
-Using solution 1.	
-Using gas phase 1.	
-Using temperature 4.	
-Using reaction 1.	
-
-Reaction 1.	
-
-	 1.000e+000 moles of the following reaction have been added:
-
-	                 Relative
-	Reactant            moles
-
-	CO2                  1.00000
-
-	                 Relative
-	Element             moles
-	C                    1.00000
-	O                    2.00000
-
------------------------------------Gas phase-----------------------------------
-
-Total pressure: 607.13      atmospheres          (Peng-Robinson calculation)
-    Gas volume:  1.00e+000 liters
-  Molar volume:  4.80e-002 liters/mole
-   P * Vm / RT:  0.95145  (Compressibility Factor Z) 
-
-                                                        Moles in gas
-                                            ----------------------------------
-Component         log P           P    phi     Initial       Final       Delta
-
-CO2(g)             2.77  5.932e+002  0.452  1.942e+001  2.036e+001  9.425e-001
-H2O(g)             1.14  1.396e+001  0.099  4.575e-001  4.791e-001  2.163e-002
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	C                1.654e+000  1.640e+000
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   3.019      Charge balance
-                                       pe  =  10.749      Adjusted to redox equilibrium
-       Specific Conductance (uS/cm, 100 oC) = 1208
-                          Density (g/cm3)  =   1.00895
-                               Volume (L)  =   1.13378
-                        Activity of water  =   0.972
-                           Ionic strength  =  9.952e-004
-                       Mass of water (kg)  =  9.914e-001
-                 Total alkalinity (eq/kg)  =  1.237e-009
-                       Total CO2 (mol/kg)  =  1.654e+000
-                      Temperature (deg C)  = 100.00
-                           Pressure (atm)  = 607.13
-                  Electrical balance (eq)  = -1.227e-009
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  23
-                                  Total H  = 1.100542e+002
-                                  Total O  = 5.830723e+001
-
-----------------------------Distribution of species----------------------------
-
-                                               Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
-
-   H+             9.952e-004  9.579e-004    -3.002    -3.019    -0.017      0.00
-   OH-            1.028e-009  9.878e-010    -8.988    -9.005    -0.018     -8.08
-   H2O            5.551e+001  9.719e-001     1.744    -0.012     0.000     18.29
-C(-4)        0.000e+000
-   CH4            0.000e+000  0.000e+000   -94.743   -94.743     0.000     32.22
-C(4)         1.654e+000
-   CO2            1.653e+000  1.654e+000     0.218     0.218     0.000     29.06
-   HCO3-          9.952e-004  9.566e-004    -3.002    -3.019    -0.017     26.11
-   CO3-2          1.458e-010  1.245e-010    -9.836    -9.905    -0.069     -3.07
-H(0)         1.297e-031
-   H2             6.485e-032  6.486e-032   -31.188   -31.188     0.000     28.33
-O(0)         1.452e-011
-   O2             7.259e-012  7.261e-012   -11.139   -11.139     0.000     32.23
-
-------------------------------Saturation indices-------------------------------
-
-	Phase               SI   log IAP   log K(373 K, 607 atm)
-
-	CH4(g)          -92.18    -94.74   -2.57  CH4
-	CO2(g)            1.99      0.22   -1.78  CO2	 Pressure 593.2 atm, phi 0.452.
-	H2(g)           -28.09    -31.19   -3.10  H2
-	H2O(g)            0.14     -0.01   -0.15  H2O	 Pressure  14.0 atm, phi 0.099.
-	O2(g)            -7.71    -11.14   -3.43  O2
-
-
-Reaction step 24.
-
-Using solution 1.	
-Using gas phase 1.	
-Using temperature 4.	
-Using reaction 1.	
-
-Reaction 1.	
-
-	 1.000e+000 moles of the following reaction have been added:
-
-	                 Relative
-	Reactant            moles
-
-	CO2                  1.00000
-
-	                 Relative
-	Element             moles
-	C                    1.00000
-	O                    2.00000
-
------------------------------------Gas phase-----------------------------------
-
-Total pressure: 697.15      atmospheres          (Peng-Robinson calculation)
-    Gas volume:  1.00e+000 liters
-  Molar volume:  4.59e-002 liters/mole
-   P * Vm / RT:  1.04413  (Compressibility Factor Z) 
-
-                                                        Moles in gas
-                                            ----------------------------------
-Component         log P           P    phi     Initial       Final       Delta
-
-CO2(g)             2.83  6.812e+002  0.452  2.036e+001  2.131e+001  9.472e-001
-H2O(g)             1.20  1.592e+001  0.091  4.791e-001  4.980e-001  1.886e-002
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	C                1.708e+000  1.693e+000
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   2.995      Charge balance
-                                       pe  =  10.772      Adjusted to redox equilibrium
-       Specific Conductance (uS/cm, 100 oC) = 1277
-                          Density (g/cm3)  =   1.01163
-                               Volume (L)  =   1.13530
-                        Activity of water  =   0.971
-                           Ionic strength  =  1.052e-003
-                       Mass of water (kg)  =  9.910e-001
-                 Total alkalinity (eq/kg)  =  1.238e-009
-                       Total CO2 (mol/kg)  =  1.708e+000
-                      Temperature (deg C)  = 100.00
-                           Pressure (atm)  = 697.15
-                  Electrical balance (eq)  = -1.226e-009
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  25
-                                  Total H  = 1.100164e+002
-                                  Total O  = 5.839405e+001
-
-----------------------------Distribution of species----------------------------
-
-                                               Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
-
-   H+             1.052e-003  1.012e-003    -2.978    -2.995    -0.017      0.00
-   OH-            1.056e-009  1.013e-009    -8.976    -8.994    -0.018     -8.33
-   H2O            5.551e+001  9.709e-001     1.744    -0.013     0.000     18.22
-C(-4)        0.000e+000
-   CH4            0.000e+000  0.000e+000   -94.758   -94.758     0.000     32.22
-C(4)         1.708e+000
-   CO2            1.707e+000  1.708e+000     0.232     0.232     0.000     30.05
-   HCO3-          1.052e-003  1.011e-003    -2.978    -2.995    -0.018     26.30
-   CO3-2          1.575e-010  1.340e-010    -9.803    -9.873    -0.070     -2.36
-H(0)         1.201e-031
-   H2             6.006e-032  6.007e-032   -31.221   -31.221     0.000     28.30
-O(0)         1.453e-011
-   O2             7.263e-012  7.265e-012   -11.139   -11.139     0.000     32.03
-
-------------------------------Saturation indices-------------------------------
-
-	Phase               SI   log IAP   log K(373 K, 697 atm)
-
-	CH4(g)          -92.26    -94.76   -2.50  CH4
-	CO2(g)            1.99      0.23   -1.76  CO2	 Pressure 681.2 atm, phi 0.452.
-	H2(g)           -28.12    -31.22   -3.10  H2
-	H2O(g)            0.16     -0.01   -0.17  H2O	 Pressure  15.9 atm, phi 0.091.
-	O2(g)            -7.66    -11.14   -3.47  O2
-
-
-Reaction step 25.
-
-Using solution 1.	
-Using gas phase 1.	
-Using temperature 4.	
-Using reaction 1.	
-
-Reaction 1.	
-
-	 1.000e+000 moles of the following reaction have been added:
-
-	                 Relative
-	Reactant            moles
-
-	CO2                  1.00000
-
-	                 Relative
-	Element             moles
-	C                    1.00000
-	O                    2.00000
-
------------------------------------Gas phase-----------------------------------
-
-Total pressure: 805.91      atmospheres          (Peng-Robinson calculation)
-    Gas volume:  1.00e+000 liters
-  Molar volume:  4.39e-002 liters/mole
-   P * Vm / RT:  1.15550  (Compressibility Factor Z) 
-
-                                                        Moles in gas
-                                            ----------------------------------
-Component         log P           P    phi     Initial       Final       Delta
-
-CO2(g)             2.90  7.877e+002  0.460  2.131e+001  2.226e+001  9.569e-001
-H2O(g)             1.26  1.817e+001  0.085  4.980e-001  5.134e-001  1.541e-002
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	C                1.752e+000  1.736e+000
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   2.968      Charge balance
-                                       pe  =  10.797      Adjusted to redox equilibrium
-       Specific Conductance (uS/cm, 100 oC) = 1359
-                          Density (g/cm3)  =   1.01447
-                               Volume (L)  =   1.13580
-                        Activity of water  =   0.970
-                           Ionic strength  =  1.121e-003
-                       Mass of water (kg)  =  9.907e-001
-                 Total alkalinity (eq/kg)  =  1.237e-009
-                       Total CO2 (mol/kg)  =  1.752e+000
-                      Temperature (deg C)  = 100.00
-                           Pressure (atm)  = 805.91
-                  Electrical balance (eq)  = -1.226e-009
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  27
-                                  Total H  = 1.099856e+002
-                                  Total O  = 5.846487e+001
-
-----------------------------Distribution of species----------------------------
-
-                                               Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
-
-   H+             1.121e-003  1.077e-003    -2.950    -2.968    -0.017      0.00
-   OH-            1.096e-009  1.051e-009    -8.960    -8.978    -0.018     -8.61
-   H2O            5.551e+001  9.702e-001     1.744    -0.013     0.000     18.15
-C(-4)        0.000e+000
-   CH4            0.000e+000  0.000e+000   -94.778   -94.778     0.000     32.22
-C(4)         1.752e+000
-   CO2            1.751e+000  1.752e+000     0.243     0.243     0.000     31.16
-   HCO3-          1.121e-003  1.076e-003    -2.950    -2.968    -0.018     26.51
-   CO3-2          1.723e-010  1.460e-010    -9.764    -9.836    -0.072     -1.55
-H(0)         1.095e-031
-   H2             5.477e-032  5.478e-032   -31.261   -31.261     0.000     28.27
-O(0)         1.454e-011
-   O2             7.269e-012  7.271e-012   -11.139   -11.138     0.000     31.81
-
-------------------------------Saturation indices-------------------------------
-
-	Phase               SI   log IAP   log K(373 K, 806 atm)
-
-	CH4(g)          -92.35    -94.78   -2.43  CH4
-	CO2(g)            1.98      0.24   -1.73  CO2	 Pressure 787.7 atm, phi 0.460.
-	H2(g)           -28.16    -31.26   -3.10  H2
-	H2O(g)            0.19     -0.01   -0.20  H2O	 Pressure  18.2 atm, phi 0.085.
-	O2(g)            -7.61    -11.14   -3.53  O2
-
-
-Reaction step 26.
-
-Using solution 1.	
-Using gas phase 1.	
-Using temperature 4.	
-Using reaction 1.	
-
-Reaction 1.	
-
-	 1.000e+000 moles of the following reaction have been added:
-
-	                 Relative
-	Reactant            moles
-
-	CO2                  1.00000
-
-	                 Relative
-	Element             moles
-	C                    1.00000
-	O                    2.00000
-
------------------------------------Gas phase-----------------------------------
-
-Total pressure: 939.21      atmospheres          (Peng-Robinson calculation)
-    Gas volume:  1.00e+000 liters
-  Molar volume:  4.21e-002 liters/mole
-   P * Vm / RT:  1.29076  (Compressibility Factor Z) 
-
-                                                        Moles in gas
-                                            ----------------------------------
-Component         log P           P    phi     Initial       Final       Delta
-
-CO2(g)             2.96  9.185e+002  0.476  2.226e+001  2.324e+001  9.745e-001
-H2O(g)             1.32  2.073e+001  0.080  5.134e-001  5.245e-001  1.114e-002
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	C                1.778e+000  1.762e+000
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   2.937      Charge balance
-                                       pe  =  10.826      Adjusted to redox equilibrium
-       Specific Conductance (uS/cm, 100 oC) = 1460
-                          Density (g/cm3)  =   1.01752
-                               Volume (L)  =   1.13453
-                        Activity of water  =   0.970
-                           Ionic strength  =  1.205e-003
-                       Mass of water (kg)  =  9.905e-001
-                 Total alkalinity (eq/kg)  =  1.237e-009
-                       Total CO2 (mol/kg)  =  1.778e+000
-                      Temperature (deg C)  = 100.00
-                           Pressure (atm)  = 939.21
-                  Electrical balance (eq)  = -1.225e-009
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  31
-                                  Total H  = 1.099633e+002
-                                  Total O  = 5.850478e+001
-
-----------------------------Distribution of species----------------------------
-
-                                               Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
-
-   H+             1.205e-003  1.157e-003    -2.919    -2.937    -0.018      0.00
-   OH-            1.156e-009  1.107e-009    -8.937    -8.956    -0.019     -8.93
-   H2O            5.551e+001  9.697e-001     1.744    -0.013     0.000     18.05
-C(-4)        0.000e+000
-   CH4            0.000e+000  0.000e+000   -94.806   -94.806     0.000     32.22
-C(4)         1.778e+000
-   CO2            1.777e+000  1.778e+000     0.250     0.250     0.000     32.44
-   HCO3-          1.205e-003  1.155e-003    -2.919    -2.937    -0.018     26.75
-   CO3-2          1.914e-010  1.615e-010    -9.718    -9.792    -0.074     -0.61
-H(0)         9.790e-032
-   H2             4.895e-032  4.896e-032   -31.310   -31.310     0.000     28.23
-O(0)         1.456e-011
-   O2             7.280e-012  7.282e-012   -11.138   -11.138     0.000     31.55
-
-------------------------------Saturation indices-------------------------------
-
-	Phase               SI   log IAP   log K(373 K, 939 atm)
-
-	CH4(g)          -92.47    -94.81   -2.34  CH4
-	CO2(g)            1.96      0.25   -1.71  CO2	 Pressure 918.5 atm, phi 0.476.
-	H2(g)           -28.21    -31.31   -3.10  H2
-	H2O(g)            0.22     -0.01   -0.24  H2O	 Pressure  20.7 atm, phi 0.080.
-	O2(g)            -7.54    -11.14   -3.60  O2
-
-
-Reaction step 27.
-
-Using solution 1.	
-Using gas phase 1.	
-Using temperature 4.	
-Using reaction 1.	
-
-Reaction 1.	
-
-	 1.000e+000 moles of the following reaction have been added:
-
-	                 Relative
-	Reactant            moles
-
-	CO2                  1.00000
-
-	                 Relative
-	Element             moles
-	C                    1.00000
-	O                    2.00000
-
------------------------------------Gas phase-----------------------------------
-
-Total pressure: 1106.10      atmospheres          (Peng-Robinson calculation)
-    Gas volume:  1.00e+000 liters
-  Molar volume:  4.04e-002 liters/mole
-   P * Vm / RT:  1.45815  (Compressibility Factor Z) 
-
-                                                        Moles in gas
-                                            ----------------------------------
-Component         log P           P    phi     Initial       Final       Delta
-
-CO2(g)             3.03  1.082e+003  0.507  2.324e+001  2.424e+001  1.004e+000
-H2O(g)             1.37  2.368e+001  0.077  5.245e-001  5.303e-001  5.798e-003
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	C                1.774e+000  1.757e+000
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   2.901      Charge balance
-                                       pe  =  10.859      Adjusted to redox equilibrium
-       Specific Conductance (uS/cm, 100 oC) = 1588
-                          Density (g/cm3)  =   1.02085
-                               Volume (L)  =   1.13033
-                        Activity of water  =   0.970
-                           Ionic strength  =  1.311e-003
-                       Mass of water (kg)  =  9.904e-001
-                 Total alkalinity (eq/kg)  =  1.236e-009
-                       Total CO2 (mol/kg)  =  1.774e+000
-                      Temperature (deg C)  = 100.00
-                           Pressure (atm)  = 1106.10
-                  Electrical balance (eq)  = -1.225e-009
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  37
-                                  Total H  = 1.099517e+002
-                                  Total O  = 5.849044e+001
-
-----------------------------Distribution of species----------------------------
-
-                                               Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
-
-   H+             1.311e-003  1.257e-003    -2.882    -2.901    -0.018      0.00
-   OH-            1.245e-009  1.191e-009    -8.905    -8.924    -0.019     -9.29
-   H2O            5.551e+001  9.698e-001     1.744    -0.013     0.000     17.94
-C(-4)        0.000e+000
-   CH4            0.000e+000  0.000e+000   -94.841   -94.841     0.000     32.22
-C(4)         1.774e+000
-   CO2            1.773e+000  1.774e+000     0.249     0.249     0.000     33.90
-   HCO3-          1.311e-003  1.255e-003    -2.882    -2.901    -0.019     27.03
-   CO3-2          2.170e-010  1.821e-010    -9.664    -9.740    -0.076      0.46
-H(0)         8.523e-032
-   H2             4.261e-032  4.263e-032   -31.370   -31.370     0.000     28.19
-O(0)         1.456e-011
-   O2             7.280e-012  7.283e-012   -11.138   -11.138     0.000     31.26
-
-------------------------------Saturation indices-------------------------------
-
-	Phase               SI   log IAP   log K(373 K, 1106 atm)
-
-	CH4(g)          -92.61    -94.84   -2.23  CH4
-	CO2(g)            1.93      0.25   -1.69  CO2	 Pressure 1082.4 atm, phi 0.507.
-	H2(g)           -28.27    -31.37   -3.10  H2
-	H2O(g)            0.26     -0.01   -0.28  H2O	 Pressure  23.7 atm, phi 0.077.
-	O2(g)            -7.46    -11.14   -3.68  O2
-
-
-Reaction step 28.
-
-Using solution 1.	
-Using gas phase 1.	
-Using temperature 4.	
-Using reaction 1.	
-
-Reaction 1.	
-
-	 1.000e+000 moles of the following reaction have been added:
-
-	                 Relative
-	Reactant            moles
-
-	CO2                  1.00000
-
-	                 Relative
-	Element             moles
-	C                    1.00000
-	O                    2.00000
-
------------------------------------Gas phase-----------------------------------
-
-Total pressure: 1321.82      atmospheres          (Peng-Robinson calculation)
-    Gas volume:  1.00e+000 liters
-  Molar volume:  3.87e-002 liters/mole
-   P * Vm / RT:  1.67152  (Compressibility Factor Z) 
-
-                                                        Moles in gas
-                                            ----------------------------------
-Component         log P           P    phi     Initial       Final       Delta
-
-CO2(g)             3.11  1.295e+003  0.562  2.424e+001  2.530e+001  1.053e+000
-H2O(g)             1.43  2.709e+001  0.076  5.303e-001  5.292e-001 -1.129e-003
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	C                1.720e+000  1.704e+000
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   2.858      Charge balance
-                                       pe  =  10.898      Adjusted to redox equilibrium
-       Specific Conductance (uS/cm, 100 oC) = 1755
-                          Density (g/cm3)  =   1.02462
-                               Volume (L)  =   1.12136
-                        Activity of water  =   0.971
-                           Ionic strength  =  1.450e-003
-                       Mass of water (kg)  =  9.904e-001
-                 Total alkalinity (eq/kg)  =  1.236e-009
-                       Total CO2 (mol/kg)  =  1.720e+000
-                      Temperature (deg C)  = 100.00
-                           Pressure (atm)  = 1321.82
-                  Electrical balance (eq)  = -1.224e-009
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  43
-                                  Total H  = 1.099540e+002
-                                  Total O  = 5.838492e+001
-
-----------------------------Distribution of species----------------------------
-
-                                               Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
-
-   H+             1.450e-003  1.388e-003    -2.839    -2.858    -0.019      0.00
-   OH-            1.387e-009  1.324e-009    -8.858    -8.878    -0.020     -9.71
-   H2O            5.551e+001  9.707e-001     1.744    -0.013     0.000     17.81
-C(-4)        0.000e+000
-   CH4            0.000e+000  0.000e+000   -94.891   -94.891     0.000     32.22
-C(4)         1.720e+000
-   CO2            1.719e+000  1.720e+000     0.235     0.235     0.000     35.61
-   HCO3-          1.450e-003  1.386e-003    -2.839    -2.858    -0.020     27.36
-   CO3-2          2.529e-010  2.109e-010    -9.597    -9.676    -0.079      1.73
-H(0)         7.133e-032
-   H2             3.567e-032  3.568e-032   -31.448   -31.448     0.000     28.14
-O(0)         1.457e-011
-   O2             7.286e-012  7.288e-012   -11.138   -11.137     0.000     30.92
-
-------------------------------Saturation indices-------------------------------
-
-	Phase               SI   log IAP   log K(373 K, 1322 atm)
-
-	CH4(g)          -92.80    -94.89   -2.10  CH4
-	CO2(g)            1.89      0.24   -1.66  CO2	 Pressure 1294.7 atm, phi 0.562.
-	H2(g)           -28.35    -31.45   -3.10  H2
-	H2O(g)            0.32     -0.01   -0.33  H2O	 Pressure  27.1 atm, phi 0.076.
-	O2(g)            -7.36    -11.14   -3.78  O2
-
-
-------------------
-End of simulation.
-------------------
-
-------------------------------------
-Reading input data for simulation 5.
-------------------------------------
-
--------------------------------
-End of Run after 0.842 Seconds.
--------------------------------
-
diff --git a/examples_pc/ex2b.out b/examples_pc/ex2b.out
deleted file mode 100644
index efa25ece..00000000
--- a/examples_pc/ex2b.out
+++ /dev/null
@@ -1,29 +0,0 @@
-   Input file: ..\examples\ex2b
-  Output file: ex2b.out
-Database file: ..\database\phreeqc.dat
-
-------------------
-Reading data base.
-------------------
-
-	SOLUTION_MASTER_SPECIES
-	SOLUTION_SPECIES
-	PHASES
-	EXCHANGE_MASTER_SPECIES
-	EXCHANGE_SPECIES
-	SURFACE_MASTER_SPECIES
-	SURFACE_SPECIES
-	RATES
-	END
-------------------------------------
-Reading input data for simulation 1.
-------------------------------------
-
-	TITLE Calculate gypsum/anhydrite transitions, 30 - 170 oC, 1 - 1000 atm
-	      Data in ex2b.tsv from Blount and Dickson, 1973, Am. Mineral. 58, 323, fig. 2.
-	PRINT
-	 reset false
--------------------------------
-End of Run after 0.673 Seconds.
--------------------------------
-
diff --git a/examples_pc/ex3.out b/examples_pc/ex3.out
deleted file mode 100644
index 2e70c4d5..00000000
--- a/examples_pc/ex3.out
+++ /dev/null
@@ -1,812 +0,0 @@
-   Input file: ..\examples\ex3
-  Output file: ex3.out
-Database file: ..\database\phreeqc.dat
-
-------------------
-Reading data base.
-------------------
-
-	SOLUTION_MASTER_SPECIES
-	SOLUTION_SPECIES
-	PHASES
-	EXCHANGE_MASTER_SPECIES
-	EXCHANGE_SPECIES
-	SURFACE_MASTER_SPECIES
-	SURFACE_SPECIES
-	RATES
-	END
-------------------------------------
-Reading input data for simulation 1.
-------------------------------------
-
-	TITLE Example 3, part A.--Calcite equilibrium at log Pco2 = -2.0 and 25C.        
-	SOLUTION 1  Pure water
-	        pH      7.0
-	        temp    25.0
-	EQUILIBRIUM_PHASES
-	        CO2(g)          -2.0    
-	        Calcite         0.0
-	SAVE solution 1
-	END
------
-TITLE
------
-
- Example 3, part A.--Calcite equilibrium at log Pco2 = -2.0 and 25C.        
-
--------------------------------------------
-Beginning of initial solution calculations.
--------------------------------------------
-
-Initial solution 1.	Pure water
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	Pure water     
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   7.000    
-                                       pe  =   4.000    
-       Specific Conductance (uS/cm, 25 oC) = 0
-                          Density (g/cm3)  =   0.99704
-                               Volume (L)  =   1.00297
-                        Activity of water  =   1.000
-                           Ionic strength  =  1.007e-007
-                       Mass of water (kg)  =  1.000e+000
-                 Total alkalinity (eq/kg)  =  1.217e-009
-                    Total carbon (mol/kg)  =  0.000e+000
-                       Total CO2 (mol/kg)  =  0.000e+000
-                      Temperature (deg C)  =  25.00
-                  Electrical balance (eq)  = -1.217e-009
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.60
-                               Iterations  =   0
-                                  Total H  = 1.110124e+002
-                                  Total O  = 5.550622e+001
-
-----------------------------Distribution of species----------------------------
-
-                                               Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
-
-   OH-            1.013e-007  1.012e-007    -6.995    -6.995    -0.000     -4.14
-   H+             1.001e-007  1.000e-007    -7.000    -7.000    -0.000      0.00
-   H2O            5.551e+001  1.000e+000     1.744     0.000     0.000     18.07
-H(0)         1.416e-025
-   H2             7.079e-026  7.079e-026   -25.150   -25.150     0.000     28.61
-O(0)         0.000e+000
-   O2             0.000e+000  0.000e+000   -42.080   -42.080     0.000     30.40
-
-------------------------------Saturation indices-------------------------------
-
-	Phase               SI   log IAP   log K(298 K,   1 atm)
-
-	H2(g)           -22.05    -25.15   -3.10  H2
-	H2O(g)           -1.50      0.00    1.50  H2O
-	O2(g)           -39.19    -42.08   -2.89  O2
-
-
------------------------------------------
-Beginning of batch-reaction calculations.
------------------------------------------
-
-Reaction step 1.
-
-Using solution 1.	Pure water
-Using pure phase assemblage 1.	
-
--------------------------------Phase assemblage--------------------------------
-
-                                                      Moles in assemblage
-Phase               SI  log IAP  log K(T, P)   Initial       Final       Delta
-
-CO2(g)           -2.00    -3.46     -1.46   1.000e+001  9.998e+000 -1.993e-003
-Calcite           0.00    -8.48     -8.48   1.000e+001  9.998e+000 -1.657e-003
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	C                3.650e-003  3.650e-003
-	Ca               1.657e-003  1.657e-003
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   7.292      Charge balance
-                                       pe  =  -1.570      Adjusted to redox equilibrium
-       Specific Conductance (uS/cm, 25 oC) = 308
-                          Density (g/cm3)  =   0.99726
-                               Volume (L)  =   1.00318
-                        Activity of water  =   1.000
-                           Ionic strength  =  4.858e-003
-                       Mass of water (kg)  =  1.000e+000
-                 Total alkalinity (eq/kg)  =  3.313e-003
-                       Total CO2 (mol/kg)  =  3.650e-003
-                      Temperature (deg C)  =  25.00
-                  Electrical balance (eq)  = -1.217e-009
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  17
-                                  Total H  = 1.110124e+002
-                                  Total O  = 5.551517e+001
-
-----------------------------Distribution of species----------------------------
-
-                                               Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
-
-   OH-            2.137e-007  1.981e-007    -6.670    -6.703    -0.033     -4.07
-   H+             5.467e-008  5.109e-008    -7.262    -7.292    -0.029      0.00
-   H2O            5.551e+001  9.999e-001     1.744    -0.000     0.000     18.07
-C(-4)        1.422e-025
-   CH4            1.422e-025  1.423e-025   -24.847   -24.847     0.000     32.22
-C(4)         3.650e-003
-   HCO3-          3.245e-003  3.017e-003    -2.489    -2.520    -0.032     24.64
-   CO2            3.462e-004  3.466e-004    -3.461    -3.460     0.000     30.26
-   CaHCO3+        4.947e-005  4.604e-005    -4.306    -4.337    -0.031      9.70
-   CaCO3          5.559e-006  5.565e-006    -5.255    -5.255     0.000    -14.60
-   CO3-2          3.707e-006  2.770e-006    -5.431    -5.558    -0.127     -4.22
-Ca           1.657e-003
-   Ca+2           1.602e-003  1.196e-003    -2.795    -2.922    -0.127    -18.02
-   CaHCO3+        4.947e-005  4.604e-005    -4.306    -4.337    -0.031      9.70
-   CaCO3          5.559e-006  5.565e-006    -5.255    -5.255     0.000    -14.60
-   CaOH+          4.187e-009  3.885e-009    -8.378    -8.411    -0.032     (0)  
-H(0)         5.085e-015
-   H2             2.543e-015  2.546e-015   -14.595   -14.594     0.000     28.61
-O(0)         0.000e+000
-   O2             0.000e+000  0.000e+000   -63.192   -63.192     0.000     30.40
-
-------------------------------Saturation indices-------------------------------
-
-	Phase               SI   log IAP   log K(298 K,   1 atm)
-
-	Aragonite        -0.14     -8.48   -8.34  CaCO3
-	Calcite           0.00     -8.48   -8.48  CaCO3
-	CH4(g)          -22.00    -24.85   -2.84  CH4
-	CO2(g)           -2.00     -3.46   -1.46  CO2	 Pressure   0.0 atm, phi 1.000.
-	H2(g)           -11.49    -14.59   -3.10  H2
-	H2O(g)           -1.50     -0.00    1.50  H2O
-	O2(g)           -60.30    -63.19   -2.89  O2
-
-
-------------------
-End of simulation.
-------------------
-
-------------------------------------
-Reading input data for simulation 2.
-------------------------------------
-
-	TITLE Example 3, part B.--Definition of seawater.
-	SOLUTION 2  Seawater
-	        units   ppm
-	        pH      8.22
-	        pe      8.451
-	        density 1.023
-	        temp    25.0
-	        Ca              412.3
-	        Mg              1291.8
-	        Na              10768.0
-	        K               399.1
-	        Si              4.28
-	        Cl              19353.0
-	        Alkalinity      141.682 as HCO3
-	        S(6)            2712.0
-	END
------
-TITLE
------
-
- Example 3, part B.--Definition of seawater.
-
--------------------------------------------
-Beginning of initial solution calculations.
--------------------------------------------
-
-Initial solution 2.	Seawater
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	Alkalinity       2.406e-003  2.406e-003
-	Ca               1.066e-002  1.066e-002
-	Cl               5.657e-001  5.657e-001
-	K                1.058e-002  1.058e-002
-	Mg               5.507e-002  5.507e-002
-	Na               4.854e-001  4.854e-001
-	S(6)             2.926e-002  2.926e-002
-	Si               7.382e-005  7.382e-005
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   8.220    
-                                       pe  =   8.451    
-       Specific Conductance (uS/cm, 25 oC) = 53257
-                          Density (g/cm3)  =   1.02327
-                               Volume (L)  =   1.01472
-                        Activity of water  =   0.981
-                           Ionic strength  =  6.745e-001
-                       Mass of water (kg)  =  1.000e+000
-                    Total carbon (mol/kg)  =  2.257e-003
-                       Total CO2 (mol/kg)  =  2.257e-003
-                      Temperature (deg C)  =  25.00
-                  Electrical balance (eq)  =  7.967e-004
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.07
-                               Iterations  =   7
-                                  Total H  = 1.110148e+002
-                                  Total O  = 5.563032e+001
-
-----------------------------Distribution of species----------------------------
-
-                                               Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
-
-   OH-            2.705e-006  1.647e-006    -5.568    -5.783    -0.215     -2.63
-   H+             7.983e-009  6.026e-009    -8.098    -8.220    -0.122      0.00
-   H2O            5.551e+001  9.806e-001     1.744    -0.009     0.000     18.07
-C(4)         2.257e-003
-   HCO3-          1.238e-003  8.360e-004    -2.907    -3.078    -0.170     27.87
-   NaHCO3         6.169e-004  7.205e-004    -3.210    -3.142     0.067     19.41
-   MgHCO3+        2.137e-004  1.344e-004    -3.670    -3.872    -0.201      5.82
-   MgCO3          7.301e-005  8.528e-005    -4.137    -4.069     0.067    -17.09
-   CaHCO3+        3.717e-005  2.572e-005    -4.430    -4.590    -0.160      9.96
-   CO3-2          3.128e-005  6.506e-006    -4.505    -5.187    -0.682     -0.33
-   CaCO3          2.257e-005  2.636e-005    -4.647    -4.579     0.067    -14.60
-   NaCO3-         1.477e-005  9.972e-006    -4.831    -5.001    -0.170      1.78
-   CO2            9.888e-006  1.155e-005    -5.005    -4.937     0.067     30.26
-Ca           1.066e-002
-   Ca+2           9.645e-003  2.412e-003    -2.016    -2.618    -0.602    -16.69
-   CaSO4          9.560e-004  1.117e-003    -3.020    -2.952     0.067      7.50
-   CaHCO3+        3.717e-005  2.572e-005    -4.430    -4.590    -0.160      9.96
-   CaCO3          2.257e-005  2.636e-005    -4.647    -4.579     0.067    -14.60
-   CaOH+          8.721e-008  6.513e-008    -7.059    -7.186    -0.127     (0)  
-   CaHSO4+        5.922e-011  4.422e-011   -10.228   -10.354    -0.127     (0)  
-Cl           5.657e-001
-   Cl-            5.657e-001  3.568e-001    -0.247    -0.448    -0.200     18.79
-H(0)         5.515e-037
-   H2             2.758e-037  3.221e-037   -36.559   -36.492     0.067     28.61
-K            1.058e-002
-   K+             1.040e-002  6.483e-003    -1.983    -2.188    -0.205      9.66
-   KSO4-          1.756e-004  1.186e-004    -3.755    -3.926    -0.170     (0)  
-Mg           5.507e-002
-   Mg+2           4.759e-002  1.374e-002    -1.322    -1.862    -0.540    -20.41
-   MgSO4          7.178e-003  8.384e-003    -2.144    -2.077     0.067      5.84
-   MgHCO3+        2.137e-004  1.344e-004    -3.670    -3.872    -0.201      5.82
-   MgCO3          7.301e-005  8.528e-005    -4.137    -4.069     0.067    -17.09
-   MgOH+          1.152e-005  8.116e-006    -4.939    -5.091    -0.152     (0)  
-Na           4.854e-001
-   Na+            4.781e-001  3.431e-001    -0.320    -0.465    -0.144     -0.58
-   NaSO4-         6.631e-003  4.478e-003    -2.178    -2.349    -0.170     22.62
-   NaHCO3         6.169e-004  7.205e-004    -3.210    -3.142     0.067     19.41
-   NaCO3-         1.477e-005  9.972e-006    -4.831    -5.001    -0.170      1.78
-   NaOH           4.839e-017  5.652e-017   -16.315   -16.248     0.067     (0)  
-O(0)         6.615e-020
-   O2             3.308e-020  3.863e-020   -19.480   -19.413     0.067     30.40
-S(6)         2.926e-002
-   SO4-2          1.432e-002  2.604e-003    -1.844    -2.584    -0.740     16.99
-   MgSO4          7.178e-003  8.384e-003    -2.144    -2.077     0.067      5.84
-   NaSO4-         6.631e-003  4.478e-003    -2.178    -2.349    -0.170     22.62
-   CaSO4          9.560e-004  1.117e-003    -3.020    -2.952     0.067      7.50
-   KSO4-          1.756e-004  1.186e-004    -3.755    -3.926    -0.170     (0)  
-   HSO4-          2.042e-009  1.525e-009    -8.690    -8.817    -0.127     40.96
-   CaHSO4+        5.922e-011  4.422e-011   -10.228   -10.354    -0.127     (0)  
-Si           7.382e-005
-   H4SiO4         7.061e-005  8.248e-005    -4.151    -4.084     0.067     52.08
-   H3SiO4-        3.210e-006  2.018e-006    -5.494    -5.695    -0.201     28.72
-   H2SiO4-2       1.095e-010  2.278e-011    -9.960   -10.642    -0.682     (0)  
-
-------------------------------Saturation indices-------------------------------
-
-	Phase               SI   log IAP   log K(298 K,   1 atm)
-
-	Anhydrite        -0.92     -5.20   -4.28  CaSO4
-	Aragonite         0.53     -7.80   -8.34  CaCO3
-	Calcite           0.68     -7.80   -8.48  CaCO3
-	Chalcedony       -0.52     -4.07   -3.55  SiO2
-	Chrysotile        3.36     35.56   32.20  Mg3Si2O5(OH)4
-	CO2(g)           -3.48     -4.94   -1.46  CO2
-	Dolomite          2.24    -14.85  -17.09  CaMg(CO3)2
-	Gypsum           -0.64     -5.22   -4.58  CaSO4:2H2O
-	H2(g)           -33.39    -36.49   -3.10  H2
-	H2O(g)           -1.51     -0.01    1.50  H2O
-	Halite           -2.48     -0.91    1.57  NaCl
-	O2(g)           -16.52    -19.41   -2.89  O2
-	Quartz           -0.09     -4.07   -3.98  SiO2
-	Sepiolite         1.15     16.91   15.76  Mg2Si3O7.5OH:3H2O
-	Sepiolite(d)     -1.75     16.91   18.66  Mg2Si3O7.5OH:3H2O
-	SiO2(a)          -1.35     -4.07   -2.71  SiO2
-	Sylvite          -3.54     -2.64    0.90  KCl
-	Talc              6.03     27.43   21.40  Mg3Si4O10(OH)2
-
-
-------------------
-End of simulation.
-------------------
-
-------------------------------------
-Reading input data for simulation 3.
-------------------------------------
-
-	TITLE Example 3, part C.--Mix 70% groundwater, 30% seawater.
-	MIX 1
-	        1      0.7
-	        2      0.3
-	SAVE solution   3
-	END
------
-TITLE
------
-
- Example 3, part C.--Mix 70% groundwater, 30% seawater.
-
------------------------------------------
-Beginning of batch-reaction calculations.
------------------------------------------
-
-Reaction step 1.
-
-Using mix 1.	
-
-Mixture 1.	
-
-	 7.000e-001 Solution 1	Solution after simulation 1.                           
-	 3.000e-001 Solution 2	Seawater                                               
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	C                3.232e-003  3.232e-003
-	Ca               4.358e-003  4.358e-003
-	Cl               1.697e-001  1.697e-001
-	K                3.173e-003  3.173e-003
-	Mg               1.652e-002  1.652e-002
-	Na               1.456e-001  1.456e-001
-	S                8.777e-003  8.777e-003
-	Si               2.215e-005  2.215e-005
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   7.263      Charge balance
-                                       pe  =  10.530      Adjusted to redox equilibrium
-       Specific Conductance (uS/cm, 25 oC) = 18711
-                          Density (g/cm3)  =   1.00526
-                               Volume (L)  =   1.00651
-                        Activity of water  =   0.994
-                           Ionic strength  =  2.085e-001
-                       Mass of water (kg)  =  1.000e+000
-                 Total alkalinity (eq/kg)  =  3.041e-003
-                       Total CO2 (mol/kg)  =  3.232e-003
-                      Temperature (deg C)  =  25.00
-                  Electrical balance (eq)  =  2.390e-004
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.06
-                               Iterations  =  15
-                                  Total H  = 1.110132e+002
-                                  Total O  = 5.554972e+001
-
-----------------------------Distribution of species----------------------------
-
-                                               Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
-
-   OH-            2.622e-007  1.845e-007    -6.581    -6.734    -0.153     -3.48
-   H+             6.852e-008  5.454e-008    -7.164    -7.263    -0.099      0.00
-   H2O            5.551e+001  9.941e-001     1.744    -0.003     0.000     18.07
-C(-4)        0.000e+000
-   CH4            0.000e+000  0.000e+000  -121.637  -121.616     0.021     32.22
-C(4)         3.232e-003
-   HCO3-          2.374e-003  1.765e-003    -2.625    -2.753    -0.129     25.77
-   NaHCO3         4.539e-004  4.762e-004    -3.343    -3.322     0.021     19.41
-   CO2            2.075e-004  2.177e-004    -3.683    -3.662     0.021     30.26
-   MgHCO3+        1.434e-004  1.025e-004    -3.844    -3.989    -0.146      5.72
-   CaHCO3+        3.774e-005  2.846e-005    -4.423    -4.546    -0.123      9.88
-   MgCO3          6.854e-006  7.191e-006    -5.164    -5.143     0.021    -17.09
-   CO3-2          4.964e-006  1.518e-006    -5.304    -5.819    -0.515     -2.44
-   CaCO3          3.071e-006  3.222e-006    -5.513    -5.492     0.021    -14.60
-   NaCO3-         9.793e-007  7.282e-007    -6.009    -6.138    -0.129      0.26
-Ca           4.358e-003
-   Ca+2           3.978e-003  1.264e-003    -2.400    -2.898    -0.498    -17.20
-   CaSO4          3.393e-004  3.560e-004    -3.469    -3.449     0.021      7.50
-   CaHCO3+        3.774e-005  2.846e-005    -4.423    -4.546    -0.123      9.88
-   CaCO3          3.071e-006  3.222e-006    -5.513    -5.492     0.021    -14.60
-   CaOH+          5.133e-009  3.823e-009    -8.290    -8.418    -0.128     (0)  
-   CaHSO4+        1.714e-010  1.276e-010    -9.766    -9.894    -0.128     (0)  
-Cl           1.697e-001
-   Cl-            1.697e-001  1.209e-001    -0.770    -0.918    -0.147     18.47
-H(0)         3.491e-039
-   H2             1.745e-039  1.831e-039   -38.758   -38.737     0.021     28.61
-K            3.173e-003
-   K+             3.140e-003  2.225e-003    -2.503    -2.653    -0.150      9.35
-   KSO4-          3.330e-005  2.477e-005    -4.477    -4.606    -0.129     (0)  
-Mg           1.652e-002
-   Mg+2           1.461e-002  4.966e-003    -1.835    -2.304    -0.469    -20.91
-   MgSO4          1.757e-003  1.844e-003    -2.755    -2.734     0.021      5.84
-   MgHCO3+        1.434e-004  1.025e-004    -3.844    -3.989    -0.146      5.72
-   MgCO3          6.854e-006  7.191e-006    -5.164    -5.143     0.021    -17.09
-   MgOH+          4.311e-007  3.286e-007    -6.365    -6.483    -0.118     (0)  
-Na           1.456e-001
-   Na+            1.440e-001  1.074e-001    -0.842    -0.969    -0.127     -0.95
-   NaSO4-         1.147e-003  8.527e-004    -2.941    -3.069    -0.129     20.22
-   NaHCO3         4.539e-004  4.762e-004    -3.343    -3.322     0.021     19.41
-   NaCO3-         9.793e-007  7.282e-007    -6.009    -6.138    -0.129      0.26
-   NaOH           1.889e-018  1.982e-018   -17.724   -17.703     0.021     (0)  
-O(0)         2.342e-015
-   O2             1.171e-015  1.229e-015   -14.931   -14.911     0.021     30.40
-S(-2)        0.000e+000
-   HS-            0.000e+000  0.000e+000  -118.600  -118.752    -0.153     21.00
-   H2S            0.000e+000  0.000e+000  -119.095  -119.074     0.021     37.16
-   S-2            0.000e+000  0.000e+000  -123.875  -124.407    -0.532     (0)  
-S(6)         8.777e-003
-   SO4-2          5.501e-003  1.584e-003    -2.260    -2.800    -0.541     15.62
-   MgSO4          1.757e-003  1.844e-003    -2.755    -2.734     0.021      5.84
-   NaSO4-         1.147e-003  8.527e-004    -2.941    -3.069    -0.129     20.22
-   CaSO4          3.393e-004  3.560e-004    -3.469    -3.449     0.021      7.50
-   KSO4-          3.330e-005  2.477e-005    -4.477    -4.606    -0.129     (0)  
-   HSO4-          1.128e-008  8.399e-009    -7.948    -8.076    -0.128     40.66
-   CaHSO4+        1.714e-010  1.276e-010    -9.766    -9.894    -0.128     (0)  
-Si           2.215e-005
-   H4SiO4         2.206e-005  2.314e-005    -4.656    -4.636     0.021     52.08
-   H3SiO4-        8.749e-008  6.257e-008    -7.058    -7.204    -0.146     28.37
-   H2SiO4-2       2.553e-013  7.804e-014   -12.593   -13.108    -0.515     (0)  
-
-------------------------------Saturation indices-------------------------------
-
-	Phase               SI   log IAP   log K(298 K,   1 atm)
-
-	Anhydrite        -1.42     -5.70   -4.28  CaSO4
-	Aragonite        -0.38     -8.72   -8.34  CaCO3
-	Calcite          -0.24     -8.72   -8.48  CaCO3
-	CH4(g)         -118.77   -121.62   -2.84  CH4
-	Chalcedony       -1.08     -4.63   -3.55  SiO2
-	Chrysotile       -4.81     27.39   32.20  Mg3Si2O5(OH)4
-	CO2(g)           -2.20     -3.66   -1.46  CO2
-	Dolomite          0.25    -16.84  -17.09  CaMg(CO3)2
-	Gypsum           -1.12     -5.70   -4.58  CaSO4:2H2O
-	H2(g)           -35.64    -38.74   -3.10  H2
-	H2O(g)           -1.51     -0.00    1.50  H2O
-	H2S(g)         -118.02   -126.02   -7.99  H2S
-	Halite           -3.46     -1.89    1.57  NaCl
-	O2(g)           -12.02    -14.91   -2.89  O2
-	Quartz           -0.65     -4.63   -3.98  SiO2
-	Sepiolite        -5.22     10.54   15.76  Mg2Si3O7.5OH:3H2O
-	Sepiolite(d)     -8.12     10.54   18.66  Mg2Si3O7.5OH:3H2O
-	SiO2(a)          -1.92     -4.63   -2.71  SiO2
-	Sulfur          -88.37    -83.49    4.88  S
-	Sylvite          -4.47     -3.57    0.90  KCl
-	Talc             -3.26     18.14   21.40  Mg3Si4O10(OH)2
-
-
-------------------
-End of simulation.
-------------------
-
-------------------------------------
-Reading input data for simulation 4.
-------------------------------------
-
-	TITLE Example 3, part D.--Equilibrate mixture with calcite and dolomite.
-	EQUILIBRIUM_PHASES 1
-	        Calcite         0.0
-	        Dolomite        0.0
-	USE solution 3
-	END
------
-TITLE
------
-
- Example 3, part D.--Equilibrate mixture with calcite and dolomite.
-
------------------------------------------
-Beginning of batch-reaction calculations.
------------------------------------------
-
-Reaction step 1.
-
-Using solution 3.	Solution after simulation 3.
-Using pure phase assemblage 1.	
-
--------------------------------Phase assemblage--------------------------------
-
-                                                      Moles in assemblage
-Phase               SI  log IAP  log K(T, P)   Initial       Final       Delta
-
-Calcite           0.00    -8.48     -8.48   1.000e+001  9.984e+000 -1.561e-002
-Dolomite          0.00   -17.09    -17.09   1.000e+001  1.001e+001  7.853e-003
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	C                3.139e-003  3.139e-003
-	Ca               1.212e-002  1.212e-002
-	Cl               1.697e-001  1.697e-001
-	K                3.173e-003  3.173e-003
-	Mg               8.667e-003  8.667e-003
-	Na               1.456e-001  1.456e-001
-	S                8.777e-003  8.777e-003
-	Si               2.215e-005  2.215e-005
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   7.083      Charge balance
-                                       pe  =  10.793      Adjusted to redox equilibrium
-       Specific Conductance (uS/cm, 25 oC) = 18770
-                          Density (g/cm3)  =   1.00534
-                               Volume (L)  =   1.00654
-                        Activity of water  =   0.994
-                           Ionic strength  =  2.090e-001
-                       Mass of water (kg)  =  1.000e+000
-                 Total alkalinity (eq/kg)  =  2.855e-003
-                       Total CO2 (mol/kg)  =  3.139e-003
-                      Temperature (deg C)  =  25.00
-                  Electrical balance (eq)  =  2.390e-004
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.06
-                               Iterations  =   5
-                                  Total H  = 1.110132e+002
-                                  Total O  = 5.554944e+001
-
-----------------------------Distribution of species----------------------------
-
-                                               Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
-
-   OH-            1.733e-007  1.219e-007    -6.761    -6.914    -0.153     -3.48
-   H+             1.037e-007  8.253e-008    -6.984    -7.083    -0.099      0.00
-   H2O            5.551e+001  9.941e-001     1.744    -0.003     0.000     18.07
-C(-4)        0.000e+000
-   CH4            0.000e+000  0.000e+000  -122.148  -122.127     0.021     32.22
-C(4)         3.139e-003
-   HCO3-          2.235e-003  1.662e-003    -2.651    -2.779    -0.129     25.77
-   NaHCO3         4.273e-004  4.483e-004    -3.369    -3.348     0.021     19.41
-   CO2            2.956e-004  3.102e-004    -3.529    -3.508     0.021     30.26
-   CaHCO3+        9.865e-005  7.438e-005    -4.006    -4.129    -0.123      9.88
-   MgHCO3+        7.066e-005  5.053e-005    -4.151    -4.296    -0.146      5.72
-   CaCO3          5.303e-006  5.565e-006    -5.275    -5.255     0.021    -14.60
-   CO3-2          3.091e-006  9.443e-007    -5.510    -6.025    -0.515     -2.44
-   MgCO3          2.231e-006  2.341e-006    -5.651    -5.631     0.021    -17.09
-   NaCO3-         6.093e-007  4.530e-007    -6.215    -6.344    -0.129      0.26
-Ca           1.212e-002
-   Ca+2           1.105e-002  3.508e-003    -1.957    -2.455    -0.498    -17.20
-   CaSO4          9.671e-004  1.015e-003    -3.015    -2.994     0.021      7.50
-   CaHCO3+        9.865e-005  7.438e-005    -4.006    -4.129    -0.123      9.88
-   CaCO3          5.303e-006  5.565e-006    -5.275    -5.255     0.021    -14.60
-   CaOH+          9.416e-009  7.012e-009    -8.026    -8.154    -0.128     (0)  
-   CaHSO4+        7.393e-010  5.505e-010    -9.131    -9.259    -0.128     (0)  
-Cl           1.697e-001
-   Cl-            1.697e-001  1.209e-001    -0.770    -0.918    -0.147     18.47
-H(0)         2.380e-039
-   H2             1.190e-039  1.248e-039   -38.925   -38.904     0.021     28.61
-K            3.173e-003
-   K+             3.139e-003  2.224e-003    -2.503    -2.653    -0.150      9.35
-   KSO4-          3.419e-005  2.542e-005    -4.466    -4.595    -0.129     (0)  
-Mg           8.667e-003
-   Mg+2           7.650e-003  2.598e-003    -2.116    -2.585    -0.469    -20.91
-   MgSO4          9.444e-004  9.909e-004    -3.025    -3.004     0.021      5.84
-   MgHCO3+        7.066e-005  5.053e-005    -4.151    -4.296    -0.146      5.72
-   MgCO3          2.231e-006  2.341e-006    -5.651    -5.631     0.021    -17.09
-   MgOH+          1.491e-007  1.136e-007    -6.827    -6.944    -0.118     (0)  
-Na           1.456e-001
-   Na+            1.440e-001  1.074e-001    -0.842    -0.969    -0.127     -0.95
-   NaSO4-         1.178e-003  8.756e-004    -2.929    -3.058    -0.129     20.22
-   NaHCO3         4.273e-004  4.483e-004    -3.369    -3.348     0.021     19.41
-   NaCO3-         6.093e-007  4.530e-007    -6.215    -6.344    -0.129      0.26
-   NaOH           1.248e-018  1.309e-018   -17.904   -17.883     0.021     (0)  
-O(0)         5.038e-015
-   O2             2.519e-015  2.643e-015   -14.599   -14.578     0.021     30.40
-S(-2)        0.000e+000
-   HS-            0.000e+000  0.000e+000  -119.073  -119.226    -0.153     21.00
-   H2S            0.000e+000  0.000e+000  -119.389  -119.368     0.021     37.16
-   S-2            0.000e+000  0.000e+000  -124.528  -125.061    -0.533     (0)  
-S(6)         8.777e-003
-   SO4-2          5.654e-003  1.627e-003    -2.248    -2.789    -0.541     15.62
-   NaSO4-         1.178e-003  8.756e-004    -2.929    -3.058    -0.129     20.22
-   CaSO4          9.671e-004  1.015e-003    -3.015    -2.994     0.021      7.50
-   MgSO4          9.444e-004  9.909e-004    -3.025    -3.004     0.021      5.84
-   KSO4-          3.419e-005  2.542e-005    -4.466    -4.595    -0.129     (0)  
-   HSO4-          1.753e-008  1.305e-008    -7.756    -7.884    -0.128     40.66
-   CaHSO4+        7.393e-010  5.505e-010    -9.131    -9.259    -0.128     (0)  
-Si           2.215e-005
-   H4SiO4         2.209e-005  2.318e-005    -4.656    -4.635     0.021     52.08
-   H3SiO4-        5.791e-008  4.141e-008    -7.237    -7.383    -0.146     28.38
-   H2SiO4-2       1.117e-013  3.413e-014   -12.952   -13.467    -0.515     (0)  
-
-------------------------------Saturation indices-------------------------------
-
-	Phase               SI   log IAP   log K(298 K,   1 atm)
-
-	Anhydrite        -0.97     -5.24   -4.28  CaSO4
-	Aragonite        -0.14     -8.48   -8.34  CaCO3
-	Calcite           0.00     -8.48   -8.48  CaCO3
-	CH4(g)         -119.28   -122.13   -2.84  CH4
-	Chalcedony       -1.08     -4.63   -3.55  SiO2
-	Chrysotile       -6.73     25.47   32.20  Mg3Si2O5(OH)4
-	CO2(g)           -2.05     -3.51   -1.46  CO2
-	Dolomite          0.00    -17.09  -17.09  CaMg(CO3)2
-	Gypsum           -0.67     -5.25   -4.58  CaSO4:2H2O
-	H2(g)           -35.80    -38.90   -3.10  H2
-	H2O(g)           -1.51     -0.00    1.50  H2O
-	H2S(g)         -118.32   -126.31   -7.99  H2S
-	Halite           -3.46     -1.89    1.57  NaCl
-	O2(g)           -11.69    -14.58   -2.89  O2
-	Quartz           -0.65     -4.63   -3.98  SiO2
-	Sepiolite        -6.50      9.26   15.76  Mg2Si3O7.5OH:3H2O
-	Sepiolite(d)     -9.40      9.26   18.66  Mg2Si3O7.5OH:3H2O
-	SiO2(a)          -1.92     -4.63   -2.71  SiO2
-	Sulfur          -88.50    -83.61    4.88  S
-	Sylvite          -4.47     -3.57    0.90  KCl
-	Talc             -5.18     16.21   21.40  Mg3Si4O10(OH)2
-
-
-------------------
-End of simulation.
-------------------
-
-------------------------------------
-Reading input data for simulation 5.
-------------------------------------
-
-	TITLE Example 3, part E.--Equilibrate mixture with calcite only.
-	EQUILIBRIUM_PHASES 2
-	        Calcite         0.0
-	USE solution 3
-	END
------
-TITLE
------
-
- Example 3, part E.--Equilibrate mixture with calcite only.
-
------------------------------------------
-Beginning of batch-reaction calculations.
------------------------------------------
-
-Reaction step 1.
-
-Using solution 3.	Solution after simulation 3.
-Using pure phase assemblage 2.	
-
--------------------------------Phase assemblage--------------------------------
-
-                                                      Moles in assemblage
-Phase               SI  log IAP  log K(T, P)   Initial       Final       Delta
-
-Calcite           0.00    -8.48     -8.48   1.000e+001  1.000e+001 -8.465e-005
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	C                3.317e-003  3.317e-003
-	Ca               4.443e-003  4.442e-003
-	Cl               1.697e-001  1.697e-001
-	K                3.173e-003  3.173e-003
-	Mg               1.652e-002  1.652e-002
-	Na               1.456e-001  1.456e-001
-	S                8.777e-003  8.777e-003
-	Si               2.215e-005  2.215e-005
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   7.472      Charge balance
-                                       pe  =  10.405      Adjusted to redox equilibrium
-       Specific Conductance (uS/cm, 25 oC) = 18719
-                          Density (g/cm3)  =   1.00526
-                               Volume (L)  =   1.00652
-                        Activity of water  =   0.994
-                           Ionic strength  =  2.087e-001
-                       Mass of water (kg)  =  1.000e+000
-                 Total alkalinity (eq/kg)  =  3.210e-003
-                       Total CO2 (mol/kg)  =  3.317e-003
-                      Temperature (deg C)  =  25.00
-                  Electrical balance (eq)  =  2.390e-004
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.06
-                               Iterations  =   5
-                                  Total H  = 1.110132e+002
-                                  Total O  = 5.554997e+001
-
-----------------------------Distribution of species----------------------------
-
-                                               Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
-
-   OH-            4.242e-007  2.984e-007    -6.372    -6.525    -0.153     -3.48
-   H+             4.237e-008  3.372e-008    -7.373    -7.472    -0.099      0.00
-   H2O            5.551e+001  9.941e-001     1.744    -0.003     0.000     18.07
-C(-4)        0.000e+000
-   CH4            0.000e+000  0.000e+000  -122.496  -122.475     0.021     32.22
-C(4)         3.317e-003
-   HCO3-          2.489e-003  1.851e-003    -2.604    -2.733    -0.129     25.77
-   NaHCO3         4.758e-004  4.992e-004    -3.323    -3.302     0.021     19.41
-   MgHCO3+        1.502e-004  1.074e-004    -3.823    -3.969    -0.146      5.72
-   CO2            1.345e-004  1.411e-004    -3.871    -3.850     0.021     30.26
-   CaHCO3+        4.030e-005  3.039e-005    -4.395    -4.517    -0.123      9.88
-   MgCO3          1.161e-005  1.219e-005    -4.935    -4.914     0.021    -17.09
-   CO3-2          8.421e-006  2.574e-006    -5.075    -5.589    -0.515     -2.44
-   CaCO3          5.304e-006  5.565e-006    -5.275    -5.255     0.021    -14.60
-   NaCO3-         1.660e-006  1.235e-006    -5.780    -5.908    -0.129      0.26
-Ca           4.443e-003
-   Ca+2           4.052e-003  1.287e-003    -2.392    -2.890    -0.498    -17.20
-   CaSO4          3.453e-004  3.623e-004    -3.462    -3.441     0.021      7.50
-   CaHCO3+        4.030e-005  3.039e-005    -4.395    -4.517    -0.123      9.88
-   CaCO3          5.304e-006  5.565e-006    -5.275    -5.255     0.021    -14.60
-   CaOH+          8.456e-009  6.297e-009    -8.073    -8.201    -0.128     (0)  
-   CaHSO4+        1.078e-010  8.030e-011    -9.967   -10.095    -0.128     (0)  
-Cl           1.697e-001
-   Cl-            1.697e-001  1.209e-001    -0.770    -0.918    -0.147     18.47
-H(0)         2.373e-039
-   H2             1.186e-039  1.245e-039   -38.926   -38.905     0.021     28.61
-K            3.173e-003
-   K+             3.140e-003  2.225e-003    -2.503    -2.653    -0.150      9.35
-   KSO4-          3.328e-005  2.475e-005    -4.478    -4.607    -0.129     (0)  
-Mg           1.652e-002
-   Mg+2           1.460e-002  4.961e-003    -1.836    -2.304    -0.469    -20.91
-   MgSO4          1.755e-003  1.841e-003    -2.756    -2.735     0.021      5.84
-   MgHCO3+        1.502e-004  1.074e-004    -3.823    -3.969    -0.146      5.72
-   MgCO3          1.161e-005  1.219e-005    -4.935    -4.914     0.021    -17.09
-   MgOH+          6.968e-007  5.311e-007    -6.157    -6.275    -0.118     (0)  
-Na           1.456e-001
-   Na+            1.440e-001  1.074e-001    -0.842    -0.969    -0.127     -0.95
-   NaSO4-         1.146e-003  8.519e-004    -2.941    -3.070    -0.129     20.22
-   NaHCO3         4.758e-004  4.992e-004    -3.323    -3.302     0.021     19.41
-   NaCO3-         1.660e-006  1.235e-006    -5.780    -5.908    -0.129      0.26
-   NaOH           3.054e-018  3.204e-018   -17.515   -17.494     0.021     (0)  
-O(0)         5.068e-015
-   O2             2.534e-015  2.659e-015   -14.596   -14.575     0.021     30.40
-S(-2)        0.000e+000
-   HS-            0.000e+000  0.000e+000  -119.479  -119.632    -0.153     21.00
-   H2S            0.000e+000  0.000e+000  -120.183  -120.163     0.021     37.16
-   S-2            0.000e+000  0.000e+000  -124.546  -125.078    -0.532     (0)  
-S(6)         8.777e-003
-   SO4-2          5.498e-003  1.583e-003    -2.260    -2.801    -0.541     15.62
-   MgSO4          1.755e-003  1.841e-003    -2.756    -2.735     0.021      5.84
-   NaSO4-         1.146e-003  8.519e-004    -2.941    -3.070    -0.129     20.22
-   CaSO4          3.453e-004  3.623e-004    -3.462    -3.441     0.021      7.50
-   KSO4-          3.328e-005  2.475e-005    -4.478    -4.607    -0.129     (0)  
-   HSO4-          6.968e-009  5.189e-009    -8.157    -8.285    -0.128     40.66
-   CaHSO4+        1.078e-010  8.030e-011    -9.967   -10.095    -0.128     (0)  
-Si           2.215e-005
-   H4SiO4         2.201e-005  2.309e-005    -4.657    -4.637     0.021     52.08
-   H3SiO4-        1.412e-007  1.010e-007    -6.850    -6.996    -0.146     28.37
-   H2SiO4-2       6.664e-013  2.037e-013   -12.176   -12.691    -0.515     (0)  
-
-------------------------------Saturation indices-------------------------------
-
-	Phase               SI   log IAP   log K(298 K,   1 atm)
-
-	Anhydrite        -1.41     -5.69   -4.28  CaSO4
-	Aragonite        -0.14     -8.48   -8.34  CaCO3
-	Calcite           0.00     -8.48   -8.48  CaCO3
-	CH4(g)         -119.63   -122.47   -2.84  CH4
-	Chalcedony       -1.08     -4.63   -3.55  SiO2
-	Chrysotile       -3.56     28.64   32.20  Mg3Si2O5(OH)4
-	CO2(g)           -2.39     -3.85   -1.46  CO2
-	Dolomite          0.72    -16.37  -17.09  CaMg(CO3)2
-	Gypsum           -1.12     -5.70   -4.58  CaSO4:2H2O
-	H2(g)           -35.80    -38.90   -3.10  H2
-	H2O(g)           -1.51     -0.00    1.50  H2O
-	H2S(g)         -119.11   -127.10   -7.99  H2S
-	Halite           -3.46     -1.89    1.57  NaCl
-	O2(g)           -11.68    -14.58   -2.89  O2
-	Quartz           -0.65     -4.63   -3.98  SiO2
-	Sepiolite        -4.39     11.37   15.76  Mg2Si3O7.5OH:3H2O
-	Sepiolite(d)     -7.29     11.37   18.66  Mg2Si3O7.5OH:3H2O
-	SiO2(a)          -1.92     -4.63   -2.71  SiO2
-	Sulfur          -89.29    -84.41    4.88  S
-	Sylvite          -4.47     -3.57    0.90  KCl
-	Talc             -2.02     19.38   21.40  Mg3Si4O10(OH)2
-
-
-------------------
-End of simulation.
-------------------
-
-------------------------------------
-Reading input data for simulation 6.
-------------------------------------
-
--------------------------------
-End of Run after 0.574 Seconds.
--------------------------------
-
diff --git a/examples_pc/ex4.out b/examples_pc/ex4.out
deleted file mode 100644
index d7eff533..00000000
--- a/examples_pc/ex4.out
+++ /dev/null
@@ -1,489 +0,0 @@
-   Input file: ..\examples\ex4
-  Output file: ex4.out
-Database file: ..\database\phreeqc.dat
-
-------------------
-Reading data base.
-------------------
-
-	SOLUTION_MASTER_SPECIES
-	SOLUTION_SPECIES
-	PHASES
-	EXCHANGE_MASTER_SPECIES
-	EXCHANGE_SPECIES
-	SURFACE_MASTER_SPECIES
-	SURFACE_SPECIES
-	RATES
-	END
-------------------------------------
-Reading input data for simulation 1.
-------------------------------------
-
-	TITLE Example 4a.--Rainwater evaporation
-	SOLUTION 1  Precipitation from Central Oklahoma
-	        units           mg/L
-	        pH              4.5   # estimated
-	        temp            25.0
-	        Ca              .384
-	        Mg              .043
-	        Na              .141
-	        K               .036
-	        Cl              .236
-	        C(4)            .1      CO2(g)  -3.5
-	        S(6)            1.3
-	        N(-3)           .208
-	        N(5)            .237
-	REACTION 1
-	        H2O     -1.0
-	        52.73 moles
-	SAVE solution 2
-	END
------
-TITLE
------
-
- Example 4a.--Rainwater evaporation
-
--------------------------------------------
-Beginning of initial solution calculations.
--------------------------------------------
-
-Initial solution 1.	Precipitation from Central Oklahoma
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	C(4)             1.112e-005  1.112e-005  Equilibrium with CO2(g)
-	Ca               9.581e-006  9.581e-006
-	Cl               6.657e-006  6.657e-006
-	K                9.207e-007  9.207e-007
-	Mg               1.769e-006  1.769e-006
-	N(-3)            1.485e-005  1.485e-005
-	N(5)             1.692e-005  1.692e-005
-	Na               6.133e-006  6.133e-006
-	S(6)             1.353e-005  1.353e-005
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   4.500    
-                                       pe  =   4.000    
-       Specific Conductance (uS/cm, 25 oC) = 17
-                          Density (g/cm3)  =   0.99705
-                               Volume (L)  =   1.00297
-                        Activity of water  =   1.000
-                           Ionic strength  =  8.839e-005
-                       Mass of water (kg)  =  1.000e+000
-                 Total alkalinity (eq/kg)  = -3.185e-005
-                       Total CO2 (mol/kg)  =  1.112e-005
-                      Temperature (deg C)  =  25.00
-                  Electrical balance (eq)  =  2.581e-005
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  20.29
-                               Iterations  =   3
-                                  Total H  = 1.110125e+002
-                                  Total O  = 5.550634e+001
-
----------------------------------Redox couples---------------------------------
-
-	Redox couple             pe  Eh (volts)
-
-	N(-3)/N(5)           9.2667      0.5482
-
-----------------------------Distribution of species----------------------------
-
-                                               Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
-
-   H+             3.196e-005  3.162e-005    -4.495    -4.500    -0.005      0.00
-   OH-            3.236e-010  3.201e-010    -9.490    -9.495    -0.005     -4.13
-   H2O            5.551e+001  1.000e+000     1.744    -0.000     0.000     18.07
-C(4)         1.112e-005
-   CO2            1.096e-005  1.096e-005    -4.960    -4.960     0.000     30.26
-   HCO3-          1.558e-007  1.541e-007    -6.807    -6.812    -0.005     24.57
-   CaHCO3+        1.820e-011  1.800e-011   -10.740   -10.745    -0.005      9.65
-   MgHCO3+        3.079e-012  3.046e-012   -11.512   -11.516    -0.005      5.46
-   NaHCO3         2.349e-012  2.349e-012   -11.629   -11.629     0.000     19.41
-   CO3-2          2.388e-013  2.286e-013   -12.622   -12.641    -0.019     -4.46
-   CaCO3          3.515e-015  3.515e-015   -14.454   -14.454     0.000    -14.60
-   MgCO3          3.684e-016  3.684e-016   -15.434   -15.434     0.000    -17.09
-   NaCO3-         6.262e-018  6.195e-018   -17.203   -17.208    -0.005     -0.68
-Ca           9.581e-006
-   Ca+2           9.560e-006  9.153e-006    -5.020    -5.038    -0.019    -18.22
-   CaSO4          2.098e-008  2.098e-008    -7.678    -7.678     0.000      7.50
-   CaHCO3+        1.820e-011  1.800e-011   -10.740   -10.745    -0.005      9.65
-   CaHSO4+        4.409e-012  4.361e-012   -11.356   -11.360    -0.005     (0)  
-   CaOH+          4.856e-014  4.804e-014   -13.314   -13.318    -0.005     (0)  
-   CaCO3          3.515e-015  3.515e-015   -14.454   -14.454     0.000    -14.60
-Cl           6.657e-006
-   Cl-            6.657e-006  6.584e-006    -5.177    -5.181    -0.005     18.05
-H(0)         1.416e-020
-   H2             7.079e-021  7.079e-021   -20.150   -20.150     0.000     28.61
-K            9.207e-007
-   K+             9.206e-007  9.106e-007    -6.036    -6.041    -0.005      8.99
-   KSO4-          8.338e-011  8.248e-011   -10.079   -10.084    -0.005     (0)  
-Mg           1.769e-006
-   Mg+2           1.764e-006  1.689e-006    -5.754    -5.772    -0.019    -21.90
-   MgSO4          5.103e-009  5.103e-009    -8.292    -8.292     0.000      5.84
-   MgHCO3+        3.079e-012  3.046e-012   -11.512   -11.516    -0.005      5.46
-   MgOH+          1.960e-013  1.939e-013   -12.708   -12.712    -0.005     (0)  
-   MgCO3          3.684e-016  3.684e-016   -15.434   -15.434     0.000    -17.09
-N(-3)        1.485e-005
-   NH4+           1.485e-005  1.469e-005    -4.828    -4.833    -0.005     17.94
-   NH4SO4-        2.465e-009  2.439e-009    -8.608    -8.613    -0.005     (0)  
-   NH3            2.646e-010  2.646e-010    -9.577    -9.577     0.000     24.46
-N(5)         1.692e-005
-   NO3-           1.692e-005  1.674e-005    -4.772    -4.776    -0.005     29.51
-Na           6.133e-006
-   Na+            6.133e-006  6.066e-006    -5.212    -5.217    -0.005     -1.41
-   NaSO4-         3.962e-010  3.919e-010    -9.402    -9.407    -0.005     18.39
-   NaHCO3         2.349e-012  2.349e-012   -11.629   -11.629     0.000     19.41
-   NaCO3-         6.262e-018  6.195e-018   -17.203   -17.208    -0.005     -0.68
-   NaOH           1.942e-025  1.942e-025   -24.712   -24.712     0.000     (0)  
-O(0)         0.000e+000
-   O2             0.000e+000  0.000e+000   -52.080   -52.080     0.000     30.40
-S(6)         1.353e-005
-   SO4-2          1.346e-005  1.289e-005    -4.871    -4.890    -0.019     13.93
-   HSO4-          4.007e-008  3.963e-008    -7.397    -7.402    -0.005     40.26
-   CaSO4          2.098e-008  2.098e-008    -7.678    -7.678     0.000      7.50
-   MgSO4          5.103e-009  5.103e-009    -8.292    -8.292     0.000      5.84
-   NH4SO4-        2.465e-009  2.439e-009    -8.608    -8.613    -0.005     (0)  
-   NaSO4-         3.962e-010  3.919e-010    -9.402    -9.407    -0.005     18.39
-   KSO4-          8.338e-011  8.248e-011   -10.079   -10.084    -0.005     (0)  
-   CaHSO4+        4.409e-012  4.361e-012   -11.356   -11.360    -0.005     (0)  
-
-------------------------------Saturation indices-------------------------------
-
-	Phase               SI   log IAP   log K(298 K,   1 atm)
-
-	Anhydrite        -5.65     -9.93   -4.28  CaSO4
-	Aragonite        -9.34    -17.68   -8.34  CaCO3
-	Calcite          -9.20    -17.68   -8.48  CaCO3
-	CO2(g)           -3.50     -4.96   -1.46  CO2	 Pressure   0.0 atm, phi 1.000.
-	Dolomite        -19.00    -36.09  -17.09  CaMg(CO3)2
-	Gypsum           -5.35     -9.93   -4.58  CaSO4:2H2O
-	H2(g)           -17.05    -20.15   -3.10  H2
-	H2O(g)           -1.50     -0.00    1.50  H2O
-	Halite          -11.97    -10.40    1.57  NaCl
-	NH3(g)          -11.37     -9.58    1.80  NH3
-	O2(g)           -49.19    -52.08   -2.89  O2
-	Sylvite         -12.12    -11.22    0.90  KCl
-
-
------------------------------------------
-Beginning of batch-reaction calculations.
------------------------------------------
-
-Reaction step 1.
-
-Using solution 1.	Precipitation from Central Oklahoma
-Using reaction 1.	
-
-Reaction 1.	
-
-	 5.273e+001 moles of the following reaction have been added:
-
-	                 Relative
-	Reactant            moles
-
-	H2O                 -1.00000
-
-	                 Relative
-	Element             moles
-	H                   -2.00000
-	O                   -1.00000
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	C                2.222e-004  1.112e-005
-	Ca               1.916e-004  9.581e-006
-	Cl               1.331e-004  6.657e-006
-	K                1.841e-005  9.207e-007
-	Mg               3.536e-005  1.769e-006
-	N                6.352e-004  3.177e-005
-	Na               1.226e-004  6.133e-006
-	S                2.706e-004  1.353e-005
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   3.148      Charge balance
-                                       pe  =  16.529      Adjusted to redox equilibrium
-       Specific Conductance (uS/cm, 25 oC) = 342
-                          Density (g/cm3)  =   0.99709
-                               Volume (L)  =   0.05017
-                        Activity of water  =   1.000
-                           Ionic strength  =  1.531e-003
-                       Mass of water (kg)  =  5.002e-002
-                 Total alkalinity (eq/kg)  = -7.555e-004
-                       Total CO2 (mol/kg)  =  2.222e-004
-                      Temperature (deg C)  =  25.00
-                  Electrical balance (eq)  =  2.581e-005
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  24.28
-                               Iterations  =  30
-                                  Total H  = 5.552525e+000
-                                  Total O  = 2.776344e+000
-
-----------------------------Distribution of species----------------------------
-
-                                               Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
-
-   H+             7.405e-004  7.106e-004    -3.130    -3.148    -0.018      0.00
-   OH-            1.488e-011  1.424e-011   -10.827   -10.846    -0.019     -4.10
-   H2O            5.551e+001  1.000e+000     1.744    -0.000     0.000     18.07
-C(-4)        0.000e+000
-   CH4            0.000e+000  0.000e+000  -136.686  -136.685     0.000     32.22
-C(4)         2.222e-004
-   CO2            2.221e-004  2.222e-004    -3.653    -3.653     0.000     30.26
-   HCO3-          1.451e-007  1.390e-007    -6.838    -6.857    -0.019     24.60
-   CaHCO3+        2.895e-010  2.774e-010    -9.538    -9.557    -0.019      9.68
-   MgHCO3+        4.865e-011  4.657e-011   -10.313   -10.332    -0.019      5.48
-   NaHCO3         4.095e-011  4.097e-011   -10.388   -10.388     0.000     19.41
-   CO3-2          1.090e-014  9.176e-015   -13.963   -14.037    -0.075     -4.34
-   CaCO3          2.409e-015  2.410e-015   -14.618   -14.618     0.000    -14.60
-   MgCO3          2.505e-016  2.506e-016   -15.601   -15.601     0.000    -17.09
-   NaCO3-         5.019e-018  4.807e-018   -17.299   -17.318    -0.019     -0.65
-Ca           1.916e-004
-   Ca+2           1.857e-004  1.564e-004    -3.731    -3.806    -0.075    -18.12
-   CaSO4          5.802e-006  5.804e-006    -5.236    -5.236     0.000      7.50
-   CaHSO4+        2.832e-008  2.711e-008    -7.548    -7.567    -0.019     (0)  
-   CaHCO3+        2.895e-010  2.774e-010    -9.538    -9.557    -0.019      9.68
-   CaOH+          3.814e-014  3.651e-014   -13.419   -13.438    -0.019     (0)  
-   CaCO3          2.409e-015  2.410e-015   -14.618   -14.618     0.000    -14.60
-Cl           1.331e-004
-   Cl-            1.331e-004  1.274e-004    -3.876    -3.895    -0.019     18.08
-H(0)         0.000e+000
-   H2             0.000e+000  0.000e+000   -42.506   -42.506     0.000     28.61
-K            1.841e-005
-   K+             1.838e-005  1.759e-005    -4.736    -4.755    -0.019      9.02
-   KSO4-          2.693e-008  2.580e-008    -7.570    -7.588    -0.019     (0)  
-Mg           3.536e-005
-   Mg+2           3.396e-005  2.863e-005    -4.469    -4.543    -0.074    -21.80
-   MgSO4          1.400e-006  1.401e-006    -5.854    -5.854     0.000      5.84
-   MgHCO3+        4.865e-011  4.657e-011   -10.313   -10.332    -0.019      5.48
-   MgOH+          1.526e-013  1.462e-013   -12.817   -12.835    -0.018     (0)  
-   MgCO3          2.505e-016  2.506e-016   -15.601   -15.601     0.000    -17.09
-N(-3)        0.000e+000
-   NH4+           0.000e+000  0.000e+000   -48.437   -48.457    -0.019     17.97
-   NH4SO4-        0.000e+000  0.000e+000   -51.008   -51.027    -0.019     (0)  
-   NH3            0.000e+000  0.000e+000   -54.553   -54.553     0.000     24.46
-N(0)         4.751e-004
-   N2             2.375e-004  2.376e-004    -3.624    -3.624     0.000     29.29
-N(3)         2.623e-015
-   NO2-           2.623e-015  2.510e-015   -14.581   -14.600    -0.019     24.97
-N(5)         1.601e-004
-   NO3-           1.601e-004  1.532e-004    -3.796    -3.815    -0.019     29.54
-Na           1.226e-004
-   Na+            1.225e-004  1.173e-004    -3.912    -3.931    -0.019     -1.38
-   NaSO4-         1.281e-007  1.227e-007    -6.892    -6.911    -0.019     18.45
-   NaHCO3         4.095e-011  4.097e-011   -10.388   -10.388     0.000     19.41
-   NaCO3-         5.019e-018  4.807e-018   -17.299   -17.318    -0.019     -0.65
-   NaOH           1.670e-025  1.671e-025   -24.777   -24.777     0.000     (0)  
-O(0)         8.551e-008
-   O2             4.276e-008  4.277e-008    -7.369    -7.369     0.000     30.40
-S(-2)        0.000e+000
-   H2S            0.000e+000  0.000e+000  -126.808  -126.808     0.000     37.16
-   HS-            0.000e+000  0.000e+000  -130.582  -130.601    -0.019     20.61
-   S-2            0.000e+000  0.000e+000  -140.296  -140.371    -0.075     (0)  
-S(6)         2.706e-004
-   SO4-2          2.481e-004  2.087e-004    -3.605    -3.680    -0.075     14.04
-   HSO4-          1.507e-005  1.442e-005    -4.822    -4.841    -0.019     40.28
-   CaSO4          5.802e-006  5.804e-006    -5.236    -5.236     0.000      7.50
-   MgSO4          1.400e-006  1.401e-006    -5.854    -5.854     0.000      5.84
-   NaSO4-         1.281e-007  1.227e-007    -6.892    -6.911    -0.019     18.45
-   CaHSO4+        2.832e-008  2.711e-008    -7.548    -7.567    -0.019     (0)  
-   KSO4-          2.693e-008  2.580e-008    -7.570    -7.588    -0.019     (0)  
-   NH4SO4-        0.000e+000  0.000e+000   -51.008   -51.027    -0.019     (0)  
-
-------------------------------Saturation indices-------------------------------
-
-	Phase               SI   log IAP   log K(298 K,   1 atm)
-
-	Anhydrite        -3.21     -7.49   -4.28  CaSO4
-	Aragonite        -9.51    -17.84   -8.34  CaCO3
-	Calcite          -9.36    -17.84   -8.48  CaCO3
-	CH4(g)         -133.84   -136.69   -2.84  CH4
-	CO2(g)           -2.19     -3.65   -1.46  CO2
-	Dolomite        -19.33    -36.42  -17.09  CaMg(CO3)2
-	Gypsum           -2.91     -7.49   -4.58  CaSO4:2H2O
-	H2(g)           -39.40    -42.51   -3.10  H2
-	H2O(g)           -1.50     -0.00    1.50  H2O
-	H2S(g)         -125.76   -133.75   -7.99  H2S
-	Halite           -9.40     -7.83    1.57  NaCl
-	N2(g)            -0.45     -3.62   -3.18  N2
-	NH3(g)          -56.35    -54.55    1.80  NH3
-	O2(g)            -4.48     -7.37   -2.89  O2
-	Sulfur          -92.33    -87.45    4.88  S
-	Sylvite          -9.55     -8.65    0.90  KCl
-
-
-------------------
-End of simulation.
-------------------
-
-------------------------------------
-Reading input data for simulation 2.
-------------------------------------
-
-	TITLE Example 4b.--Factor of 20 more solution
-	MIX
-	        2       20.
-	SAVE solution 3
-	END
------
-TITLE
------
-
- Example 4b.--Factor of 20 more solution
-
------------------------------------------
-Beginning of batch-reaction calculations.
------------------------------------------
-
-Reaction step 1.
-
-Using mix 1.	
-
-Mixture 1.	
-
-	 2.000e+001 Solution 2	Solution after simulation 1.                           
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	C                2.222e-004  2.223e-004
-	Ca               1.916e-004  1.916e-004
-	Cl               1.331e-004  1.331e-004
-	K                1.841e-005  1.841e-005
-	Mg               3.536e-005  3.537e-005
-	N                6.352e-004  6.354e-004
-	Na               1.226e-004  1.227e-004
-	S                2.706e-004  2.707e-004
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   3.148      Charge balance
-                                       pe  =  16.529      Adjusted to redox equilibrium
-       Specific Conductance (uS/cm, 25 oC) = 342
-                          Density (g/cm3)  =   0.99709
-                               Volume (L)  =   1.00335
-                        Activity of water  =   1.000
-                           Ionic strength  =  1.531e-003
-                       Mass of water (kg)  =  1.000e+000
-                 Total alkalinity (eq/kg)  = -7.555e-004
-                       Total CO2 (mol/kg)  =  2.222e-004
-                      Temperature (deg C)  =  25.00
-                  Electrical balance (eq)  =  5.162e-004
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  24.28
-                               Iterations  =   6
-                                  Total H  = 1.110505e+002
-                                  Total O  = 5.552688e+001
-
-----------------------------Distribution of species----------------------------
-
-                                               Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
-
-   H+             7.405e-004  7.106e-004    -3.130    -3.148    -0.018      0.00
-   OH-            1.488e-011  1.424e-011   -10.827   -10.846    -0.019     -4.10
-   H2O            5.551e+001  1.000e+000     1.744    -0.000     0.000     18.07
-C(-4)        0.000e+000
-   CH4            0.000e+000  0.000e+000  -136.686  -136.685     0.000     32.22
-C(4)         2.222e-004
-   CO2            2.221e-004  2.222e-004    -3.653    -3.653     0.000     30.26
-   HCO3-          1.451e-007  1.390e-007    -6.838    -6.857    -0.019     24.60
-   CaHCO3+        2.895e-010  2.774e-010    -9.538    -9.557    -0.019      9.68
-   MgHCO3+        4.865e-011  4.657e-011   -10.313   -10.332    -0.019      5.48
-   NaHCO3         4.095e-011  4.097e-011   -10.388   -10.388     0.000     19.41
-   CO3-2          1.090e-014  9.176e-015   -13.963   -14.037    -0.075     -4.34
-   CaCO3          2.409e-015  2.410e-015   -14.618   -14.618     0.000    -14.60
-   MgCO3          2.505e-016  2.506e-016   -15.601   -15.601     0.000    -17.09
-   NaCO3-         5.019e-018  4.807e-018   -17.299   -17.318    -0.019     -0.65
-Ca           1.916e-004
-   Ca+2           1.857e-004  1.564e-004    -3.731    -3.806    -0.075    -18.12
-   CaSO4          5.802e-006  5.804e-006    -5.236    -5.236     0.000      7.50
-   CaHSO4+        2.832e-008  2.711e-008    -7.548    -7.567    -0.019     (0)  
-   CaHCO3+        2.895e-010  2.774e-010    -9.538    -9.557    -0.019      9.68
-   CaOH+          3.814e-014  3.651e-014   -13.419   -13.438    -0.019     (0)  
-   CaCO3          2.409e-015  2.410e-015   -14.618   -14.618     0.000    -14.60
-Cl           1.331e-004
-   Cl-            1.331e-004  1.274e-004    -3.876    -3.895    -0.019     18.08
-H(0)         0.000e+000
-   H2             0.000e+000  0.000e+000   -42.506   -42.506     0.000     28.61
-K            1.841e-005
-   K+             1.838e-005  1.759e-005    -4.736    -4.755    -0.019      9.02
-   KSO4-          2.693e-008  2.580e-008    -7.570    -7.588    -0.019     (0)  
-Mg           3.536e-005
-   Mg+2           3.396e-005  2.863e-005    -4.469    -4.543    -0.074    -21.80
-   MgSO4          1.400e-006  1.401e-006    -5.854    -5.854     0.000      5.84
-   MgHCO3+        4.865e-011  4.657e-011   -10.313   -10.332    -0.019      5.48
-   MgOH+          1.526e-013  1.462e-013   -12.817   -12.835    -0.018     (0)  
-   MgCO3          2.505e-016  2.506e-016   -15.601   -15.601     0.000    -17.09
-N(-3)        0.000e+000
-   NH4+           0.000e+000  0.000e+000   -48.437   -48.457    -0.019     17.97
-   NH4SO4-        0.000e+000  0.000e+000   -51.008   -51.027    -0.019     (0)  
-   NH3            0.000e+000  0.000e+000   -54.553   -54.553     0.000     24.46
-N(0)         4.751e-004
-   N2             2.375e-004  2.376e-004    -3.624    -3.624     0.000     29.29
-N(3)         2.623e-015
-   NO2-           2.623e-015  2.510e-015   -14.581   -14.600    -0.019     24.97
-N(5)         1.601e-004
-   NO3-           1.601e-004  1.532e-004    -3.796    -3.815    -0.019     29.54
-Na           1.226e-004
-   Na+            1.225e-004  1.173e-004    -3.912    -3.931    -0.019     -1.38
-   NaSO4-         1.281e-007  1.227e-007    -6.892    -6.911    -0.019     18.45
-   NaHCO3         4.095e-011  4.097e-011   -10.388   -10.388     0.000     19.41
-   NaCO3-         5.019e-018  4.807e-018   -17.299   -17.318    -0.019     -0.65
-   NaOH           1.670e-025  1.671e-025   -24.777   -24.777     0.000     (0)  
-O(0)         8.551e-008
-   O2             4.276e-008  4.277e-008    -7.369    -7.369     0.000     30.40
-S(-2)        0.000e+000
-   H2S            0.000e+000  0.000e+000  -126.808  -126.808     0.000     37.16
-   HS-            0.000e+000  0.000e+000  -130.582  -130.601    -0.019     20.61
-   S-2            0.000e+000  0.000e+000  -140.296  -140.371    -0.075     (0)  
-S(6)         2.706e-004
-   SO4-2          2.481e-004  2.087e-004    -3.605    -3.680    -0.075     14.04
-   HSO4-          1.507e-005  1.442e-005    -4.822    -4.841    -0.019     40.28
-   CaSO4          5.802e-006  5.804e-006    -5.236    -5.236     0.000      7.50
-   MgSO4          1.400e-006  1.401e-006    -5.854    -5.854     0.000      5.84
-   NaSO4-         1.281e-007  1.227e-007    -6.892    -6.911    -0.019     18.45
-   CaHSO4+        2.832e-008  2.711e-008    -7.548    -7.567    -0.019     (0)  
-   KSO4-          2.693e-008  2.580e-008    -7.570    -7.588    -0.019     (0)  
-   NH4SO4-        0.000e+000  0.000e+000   -51.008   -51.027    -0.019     (0)  
-
-------------------------------Saturation indices-------------------------------
-
-	Phase               SI   log IAP   log K(298 K,   1 atm)
-
-	Anhydrite        -3.21     -7.49   -4.28  CaSO4
-	Aragonite        -9.51    -17.84   -8.34  CaCO3
-	Calcite          -9.36    -17.84   -8.48  CaCO3
-	CH4(g)         -133.84   -136.69   -2.84  CH4
-	CO2(g)           -2.19     -3.65   -1.46  CO2
-	Dolomite        -19.33    -36.42  -17.09  CaMg(CO3)2
-	Gypsum           -2.91     -7.49   -4.58  CaSO4:2H2O
-	H2(g)           -39.40    -42.51   -3.10  H2
-	H2O(g)           -1.50     -0.00    1.50  H2O
-	H2S(g)         -125.76   -133.75   -7.99  H2S
-	Halite           -9.40     -7.83    1.57  NaCl
-	N2(g)            -0.45     -3.62   -3.18  N2
-	NH3(g)          -56.35    -54.55    1.80  NH3
-	O2(g)            -4.48     -7.37   -2.89  O2
-	Sulfur          -92.33    -87.45    4.88  S
-	Sylvite          -9.55     -8.65    0.90  KCl
-
-
-------------------
-End of simulation.
-------------------
-
-------------------------------------
-Reading input data for simulation 3.
-------------------------------------
-
--------------------------------
-End of Run after 0.563 Seconds.
--------------------------------
-
diff --git a/examples_pc/ex5.out b/examples_pc/ex5.out
deleted file mode 100644
index a959ac7c..00000000
--- a/examples_pc/ex5.out
+++ /dev/null
@@ -1,1162 +0,0 @@
-   Input file: ..\examples\ex5
-  Output file: ex5.out
-Database file: ..\database\phreeqc.dat
-
-------------------
-Reading data base.
-------------------
-
-	SOLUTION_MASTER_SPECIES
-	SOLUTION_SPECIES
-	PHASES
-	EXCHANGE_MASTER_SPECIES
-	EXCHANGE_SPECIES
-	SURFACE_MASTER_SPECIES
-	SURFACE_SPECIES
-	RATES
-	END
-------------------------------------
-Reading input data for simulation 1.
-------------------------------------
-
-	TITLE Example 5.--Add oxygen, equilibrate with pyrite, calcite, and goethite.
-	SOLUTION 1  PURE WATER
-	        pH      7.0
-	        temp    25.0
-	EQUILIBRIUM_PHASES 1
-	        Pyrite          0.0
-	        Goethite        0.0
-	        Calcite         0.0
-	        CO2(g)         -3.5
-	        Gypsum          0.0     0.0
-	REACTION 1
-	        O2      1.0
-	        NaCl    0.5
-	        0.0     0.001   0.005   0.01   0.03   0.05
-	SELECTED_OUTPUT
-	        file   ex5.sel
-	        totals  Cl
-	        si     Gypsum
-	        equilibrium_phases  pyrite goethite calcite CO2(g) gypsum
-	USER_GRAPH Example 5
-	        -headings Pyrite Goethite Calcite CO2(g) Gypsum SI_Gypsum
-	        -chart_title "Pyrite Oxidation"
-	        -axis_titles "O2 added, in millimoles" "Millimoles dissolved"              "Saturation index"
-	  10 x = RXN * 1e3
-	  20 PLOT_XY x, 1e3 * (10 - EQUI("Pyrite")), symbol = Plus
-	  30 PLOT_XY x, 1e3 * (10 - EQUI("Goethite")), symbol = Plus
-	  40 PLOT_XY x, 1e3 * (10 - EQUI("Calcite")), symbol = Plus
-	  50 PLOT_XY x, 1e3 * (10 - EQUI("CO2(g)")), symbol = Plus
-	  60 PLOT_XY x, 1e3 * (-EQUI("Gypsum")), symbol = Plus, color = Magenta
-	  70 PLOT_XY x, SI("Gypsum"), y-axis = 2, line_width = 2, symbol = Circle,   	symbol_size = 8, color = Magenta
-	END
------
-TITLE
------
-
- Example 5.--Add oxygen, equilibrate with pyrite, calcite, and goethite.
-
--------------------------------------------
-Beginning of initial solution calculations.
--------------------------------------------
-
-Initial solution 1.	PURE WATER
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	Pure water     
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   7.000    
-                                       pe  =   4.000    
-       Specific Conductance (uS/cm, 25 oC) = 0
-                          Density (g/cm3)  =   0.99704
-                               Volume (L)  =   1.00297
-                        Activity of water  =   1.000
-                           Ionic strength  =  1.007e-007
-                       Mass of water (kg)  =  1.000e+000
-                 Total alkalinity (eq/kg)  =  1.217e-009
-                    Total carbon (mol/kg)  =  0.000e+000
-                       Total CO2 (mol/kg)  =  0.000e+000
-                      Temperature (deg C)  =  25.00
-                  Electrical balance (eq)  = -1.217e-009
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.60
-                               Iterations  =   0
-                                  Total H  = 1.110124e+002
-                                  Total O  = 5.550622e+001
-
-----------------------------Distribution of species----------------------------
-
-                                               Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
-
-   OH-            1.013e-007  1.012e-007    -6.995    -6.995    -0.000     -4.14
-   H+             1.001e-007  1.000e-007    -7.000    -7.000    -0.000      0.00
-   H2O            5.551e+001  1.000e+000     1.744     0.000     0.000     18.07
-H(0)         1.416e-025
-   H2             7.079e-026  7.079e-026   -25.150   -25.150     0.000     28.61
-O(0)         0.000e+000
-   O2             0.000e+000  0.000e+000   -42.080   -42.080     0.000     30.40
-
-------------------------------Saturation indices-------------------------------
-
-	Phase               SI   log IAP   log K(298 K,   1 atm)
-
-	H2(g)           -22.05    -25.15   -3.10  H2
-	H2O(g)           -1.50      0.00    1.50  H2O
-	O2(g)           -39.19    -42.08   -2.89  O2
-
-
------------------------------------------
-Beginning of batch-reaction calculations.
------------------------------------------
-
-Reaction step 1.
-
-Using solution 1.	PURE WATER
-Using pure phase assemblage 1.	
-Using reaction 1.	
-
-Reaction 1.	
-
-	 0.000e+000 moles of the following reaction have been added:
-
-	                 Relative
-	Reactant            moles
-
-	NaCl                 0.50000
-	O2                   1.00000
-
-	                 Relative
-	Element             moles
-	Cl                   0.50000
-	Na                   0.50000
-	O                    2.00000
-
--------------------------------Phase assemblage--------------------------------
-
-                                                      Moles in assemblage
-Phase               SI  log IAP  log K(T, P)   Initial       Final       Delta
-
-CO2(g)           -3.50    -4.96     -1.46   1.000e+001  1.000e+001 -4.902e-004
-Calcite           0.00    -8.48     -8.48   1.000e+001  1.000e+001 -4.964e-004
-Goethite          0.00    -1.00     -1.00   1.000e+001  1.000e+001  1.044e-008
-Gypsum           -6.13   -10.71     -4.58   0.000e+000           0  0.000e+000
-Pyrite           -0.00   -18.48    -18.48   1.000e+001  1.000e+001 -3.134e-008
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	C                9.867e-004  9.867e-004
-	Ca               4.964e-004  4.964e-004
-	Fe               2.090e-008  2.090e-008
-	S                6.269e-008  6.269e-008
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   8.274      Charge balance
-                                       pe  =  -4.936      Adjusted to redox equilibrium
-       Specific Conductance (uS/cm, 25 oC) = 97
-                          Density (g/cm3)  =   0.99711
-                               Volume (L)  =   1.00302
-                        Activity of water  =   1.000
-                           Ionic strength  =  1.472e-003
-                       Mass of water (kg)  =  1.000e+000
-                 Total alkalinity (eq/kg)  =  9.928e-004
-                       Total CO2 (mol/kg)  =  9.866e-004
-                      Temperature (deg C)  =  25.00
-                  Electrical balance (eq)  = -1.217e-009
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  14
-                                  Total H  = 1.110124e+002
-                                  Total O  = 5.550869e+001
-
-----------------------------Distribution of species----------------------------
-
-                                               Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
-
-   OH-            1.986e-006  1.902e-006    -5.702    -5.721    -0.019     -4.10
-   H+             5.541e-009  5.321e-009    -8.256    -8.274    -0.018      0.00
-   H2O            5.551e+001  1.000e+000     1.744    -0.000     0.000     18.07
-C(-4)        5.365e-008
-   CH4            5.365e-008  5.367e-008    -7.270    -7.270     0.000     32.22
-C(4)         9.866e-004
-   HCO3-          9.555e-004  9.161e-004    -3.020    -3.038    -0.018     24.60
-   CO2            1.096e-005  1.096e-005    -4.960    -4.960     0.000     30.26
-   CO3-2          9.558e-006  8.074e-006    -5.020    -5.093    -0.073     -4.35
-   CaCO3          5.563e-006  5.565e-006    -5.255    -5.255     0.000    -14.60
-   CaHCO3+        5.001e-006  4.795e-006    -5.301    -5.319    -0.018      9.68
-   FeCO3          2.639e-009  2.640e-009    -8.579    -8.578     0.000     (0)  
-   FeHCO3+        1.303e-009  1.249e-009    -8.885    -8.904    -0.019     (0)  
-Ca           4.964e-004
-   Ca+2           4.858e-004  4.103e-004    -3.314    -3.387    -0.073    -18.12
-   CaCO3          5.563e-006  5.565e-006    -5.255    -5.255     0.000    -14.60
-   CaHCO3+        5.001e-006  4.795e-006    -5.301    -5.319    -0.018      9.68
-   CaOH+          1.336e-008  1.280e-008    -7.874    -7.893    -0.019     (0)  
-   CaSO4          3.492e-009  3.493e-009    -8.457    -8.457     0.000      7.50
-   CaHSO4+        1.275e-016  1.222e-016   -15.894   -15.913    -0.019     (0)  
-Fe(2)        2.090e-008
-   Fe+2           1.612e-008  1.363e-008    -7.793    -7.866    -0.073    -22.11
-   FeCO3          2.639e-009  2.640e-009    -8.579    -8.578     0.000     (0)  
-   FeHCO3+        1.303e-009  1.249e-009    -8.885    -8.904    -0.019     (0)  
-   FeOH+          8.450e-010  8.100e-010    -9.073    -9.092    -0.018     (0)  
-   Fe(OH)2        1.295e-012  1.296e-012   -11.888   -11.888     0.000     (0)  
-   FeSO4          1.160e-013  1.160e-013   -12.936   -12.935     0.000     (0)  
-   Fe(OH)3-       9.437e-015  9.046e-015   -14.025   -14.044    -0.018     (0)  
-   Fe(HS)2        6.248e-017  6.250e-017   -16.204   -16.204     0.000     (0)  
-   FeHSO4+        4.236e-021  4.058e-021   -20.373   -20.392    -0.019     (0)  
-   Fe(HS)3-       1.612e-023  1.544e-023   -22.793   -22.811    -0.019     (0)  
-Fe(3)        3.364e-014
-   Fe(OH)3        2.753e-014  2.754e-014   -13.560   -13.560     0.000     (0)  
-   Fe(OH)4-       4.924e-015  4.720e-015   -14.308   -14.326    -0.018     (0)  
-   Fe(OH)2+       1.187e-015  1.138e-015   -14.926   -14.944    -0.018     (0)  
-   FeOH+2         2.166e-020  1.828e-020   -19.664   -19.738    -0.074     (0)  
-   Fe+3           2.169e-026  1.507e-026   -25.664   -25.822    -0.158     (0)  
-   FeSO4+         8.251e-030  7.909e-030   -29.083   -29.102    -0.018     (0)  
-   Fe(SO4)2-      8.646e-036  8.283e-036   -35.063   -35.082    -0.019     (0)  
-   FeHSO4+2       1.338e-037  1.127e-037   -36.874   -36.948    -0.074     (0)  
-   Fe2(OH)2+4     1.786e-038  8.996e-039   -37.748   -38.046    -0.298     (0)  
-   Fe3(OH)4+5     0.000e+000  0.000e+000   -50.204   -50.670    -0.466     (0)  
-H(0)         2.991e-010
-   H2             1.495e-010  1.496e-010    -9.825    -9.825     0.000     28.61
-O(0)         0.000e+000
-   O2             0.000e+000  0.000e+000   -72.730   -72.730     0.000     30.40
-S(-2)        2.474e-009
-   HS-            2.368e-009  2.268e-009    -8.626    -8.644    -0.019     20.61
-   H2S            1.055e-010  1.055e-010    -9.977    -9.977     0.000     37.16
-   S-2            6.100e-014  5.149e-014   -13.215   -13.288    -0.074     (0)  
-   Fe(HS)2        6.248e-017  6.250e-017   -16.204   -16.204     0.000     (0)  
-   Fe(HS)3-       1.612e-023  1.544e-023   -22.793   -22.811    -0.019     (0)  
-S(6)         6.022e-008
-   SO4-2          5.672e-008  4.787e-008    -7.246    -7.320    -0.074     14.04
-   CaSO4          3.492e-009  3.493e-009    -8.457    -8.457     0.000      7.50
-   FeSO4          1.160e-013  1.160e-013   -12.936   -12.935     0.000     (0)  
-   HSO4-          2.585e-014  2.477e-014   -13.588   -13.606    -0.019     40.28
-   CaHSO4+        1.275e-016  1.222e-016   -15.894   -15.913    -0.019     (0)  
-   FeHSO4+        4.236e-021  4.058e-021   -20.373   -20.392    -0.019     (0)  
-   FeSO4+         8.251e-030  7.909e-030   -29.083   -29.102    -0.018     (0)  
-   Fe(SO4)2-      8.646e-036  8.283e-036   -35.063   -35.082    -0.019     (0)  
-   FeHSO4+2       1.338e-037  1.127e-037   -36.874   -36.948    -0.074     (0)  
-
-------------------------------Saturation indices-------------------------------
-
-	Phase               SI   log IAP   log K(298 K,   1 atm)
-
-	Anhydrite        -6.43    -10.71   -4.28  CaSO4
-	Aragonite        -0.14     -8.48   -8.34  CaCO3
-	Calcite           0.00     -8.48   -8.48  CaCO3
-	CH4(g)           -4.43     -7.27   -2.84  CH4
-	CO2(g)           -3.50     -4.96   -1.46  CO2	 Pressure   0.0 atm, phi 1.000.
-	Fe(OH)3(a)       -5.89     -1.00    4.89  Fe(OH)3
-	FeS(ppt)         -4.32     -8.24   -3.92  FeS
-	Goethite          0.00     -1.00   -1.00  FeOOH
-	Gypsum           -6.13    -10.71   -4.58  CaSO4:2H2O
-	H2(g)            -6.72     -9.83   -3.10  H2
-	H2O(g)           -1.50     -0.00    1.50  H2O
-	H2S(g)           -8.93    -16.92   -7.99  H2S
-	Hematite          2.01     -2.00   -4.01  Fe2O3
-	Mackinawite      -3.59     -8.24   -4.65  FeS
-	Melanterite     -12.98    -15.19   -2.21  FeSO4:7H2O
-	O2(g)           -69.84    -72.73   -2.89  O2
-	Pyrite           -0.00    -18.48  -18.48  FeS2
-	Siderite         -2.07    -12.96  -10.89  FeCO3
-	Sulfur           -8.18     -3.30    4.88  S
-
-
-Reaction step 2.
-
-Using solution 1.	PURE WATER
-Using pure phase assemblage 1.	
-Using reaction 1.	
-
-Reaction 1.	
-
-	 1.000e-003 moles of the following reaction have been added:
-
-	                 Relative
-	Reactant            moles
-
-	NaCl                 0.50000
-	O2                   1.00000
-
-	                 Relative
-	Element             moles
-	Cl                   0.50000
-	Na                   0.50000
-	O                    2.00000
-
--------------------------------Phase assemblage--------------------------------
-
-                                                      Moles in assemblage
-Phase               SI  log IAP  log K(T, P)   Initial       Final       Delta
-
-CO2(g)           -3.50    -4.96     -1.46   1.000e+001  1.000e+001  1.391e-004
-Calcite           0.00    -8.48     -8.48   1.000e+001  9.999e+000 -9.301e-004
-Goethite         -0.00    -1.00     -1.00   1.000e+001  1.000e+001  2.667e-004
-Gypsum           -2.01    -6.59     -4.58   0.000e+000           0  0.000e+000
-Pyrite            0.00   -18.48    -18.48   1.000e+001  1.000e+001 -2.667e-004
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	C                7.910e-004  7.910e-004
-	Ca               9.301e-004  9.301e-004
-	Cl               5.000e-004  5.000e-004
-	Fe               1.015e-008  1.015e-008
-	Na               5.000e-004  5.000e-004
-	S                5.333e-004  5.333e-004
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   8.166      Charge balance
-                                       pe  =  -4.280      Adjusted to redox equilibrium
-       Specific Conductance (uS/cm, 25 oC) = 257
-                          Density (g/cm3)  =   0.99719
-                               Volume (L)  =   1.00305
-                        Activity of water  =   1.000
-                           Ionic strength  =  3.617e-003
-                       Mass of water (kg)  =  1.000e+000
-                 Total alkalinity (eq/kg)  =  7.936e-004
-                       Total CO2 (mol/kg)  =  7.910e-004
-                      Temperature (deg C)  =  25.00
-                  Electrical balance (eq)  = -1.216e-009
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  28
-                                  Total H  = 1.110122e+002
-                                  Total O  = 5.551020e+001
-
-----------------------------Distribution of species----------------------------
-
-                                               Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
-
-   OH-            1.583e-006  1.482e-006    -5.800    -5.829    -0.029     -4.08
-   H+             7.251e-009  6.829e-009    -8.140    -8.166    -0.026      0.00
-   H2O            5.551e+001  9.999e-001     1.744    -0.000     0.000     18.07
-C(-4)        2.201e-012
-   CH4            2.201e-012  2.203e-012   -11.657   -11.657     0.000     32.22
-C(4)         7.910e-004
-   HCO3-          7.608e-004  7.138e-004    -3.119    -3.146    -0.028     24.63
-   CO2            1.095e-005  1.096e-005    -4.961    -4.960     0.000     30.26
-   CaHCO3+        6.555e-006  6.154e-006    -5.183    -5.211    -0.027      9.70
-   CO3-2          6.327e-006  4.902e-006    -5.199    -5.310    -0.111     -4.26
-   CaCO3          5.560e-006  5.565e-006    -5.255    -5.255     0.000    -14.60
-   NaHCO3         8.366e-007  8.373e-007    -6.077    -6.077     0.000     19.41
-   NaCO3-         1.090e-008  1.023e-008    -7.963    -7.990    -0.028     -0.63
-   FeCO3          7.462e-010  7.468e-010    -9.127    -9.127     0.000     (0)  
-   FeHCO3+        4.840e-010  4.533e-010    -9.315    -9.344    -0.028     (0)  
-Ca           9.301e-004
-   Ca+2           8.728e-004  6.758e-004    -3.059    -3.170    -0.111    -18.05
-   CaSO4          4.522e-005  4.526e-005    -4.345    -4.344     0.000      7.50
-   CaHCO3+        6.555e-006  6.154e-006    -5.183    -5.211    -0.027      9.70
-   CaCO3          5.560e-006  5.565e-006    -5.255    -5.255     0.000    -14.60
-   CaOH+          1.753e-008  1.642e-008    -7.756    -7.785    -0.028     (0)  
-   CaHSO4+        2.169e-012  2.032e-012   -11.664   -11.692    -0.028     (0)  
-Cl           5.000e-004
-   Cl-            5.000e-004  4.682e-004    -3.301    -3.330    -0.029     18.10
-   FeCl+          4.382e-012  4.105e-012   -11.358   -11.387    -0.028     (0)  
-   FeCl+2         5.824e-028  4.503e-028   -27.235   -27.346    -0.112     (0)  
-   FeCl2+         1.004e-030  9.418e-031   -29.998   -30.026    -0.028     (0)  
-   FeCl3          4.406e-035  4.409e-035   -34.356   -34.356     0.000     (0)  
-Fe(2)        1.015e-008
-   Fe+2           8.176e-009  6.351e-009    -8.087    -8.197    -0.110    -22.04
-   FeCO3          7.462e-010  7.468e-010    -9.127    -9.127     0.000     (0)  
-   FeHCO3+        4.840e-010  4.533e-010    -9.315    -9.344    -0.028     (0)  
-   FeSO4          4.250e-010  4.254e-010    -9.372    -9.371     0.000     (0)  
-   FeOH+          3.136e-010  2.941e-010    -9.504    -9.532    -0.028     (0)  
-   FeCl+          4.382e-012  4.105e-012   -11.358   -11.387    -0.028     (0)  
-   Fe(OH)2        3.662e-013  3.665e-013   -12.436   -12.436     0.000     (0)  
-   Fe(OH)3-       2.126e-015  1.994e-015   -14.672   -14.700    -0.028     (0)  
-   FeHSO4+        2.038e-017  1.909e-017   -16.691   -16.719    -0.028     (0)  
-   Fe(HS)2        4.999e-018  5.003e-018   -17.301   -17.301     0.000     (0)  
-   Fe(HS)3-       5.467e-025  5.121e-025   -24.262   -24.291    -0.028     (0)  
-Fe(3)        3.299e-014
-   Fe(OH)3        2.752e-014  2.754e-014   -13.560   -13.560     0.000     (0)  
-   Fe(OH)4-       3.920e-015  3.678e-015   -14.407   -14.434    -0.028     (0)  
-   Fe(OH)2+       1.556e-015  1.460e-015   -14.808   -14.836    -0.028     (0)  
-   FeOH+2         3.894e-020  3.011e-020   -19.410   -19.521    -0.112     (0)  
-   FeSO4+         1.403e-025  1.315e-025   -24.853   -24.881    -0.028     (0)  
-   Fe+3           5.464e-026  3.185e-026   -25.262   -25.497    -0.234     (0)  
-   Fe(SO4)2-      1.157e-027  1.084e-027   -26.937   -26.965    -0.028     (0)  
-   FeCl+2         5.824e-028  4.503e-028   -27.235   -27.346    -0.112     (0)  
-   FeCl2+         1.004e-030  9.418e-031   -29.998   -30.026    -0.028     (0)  
-   FeHSO4+2       3.124e-033  2.405e-033   -32.505   -32.619    -0.114     (0)  
-   FeCl3          4.406e-035  4.409e-035   -34.356   -34.356     0.000     (0)  
-   Fe2(OH)2+4     6.943e-038  2.441e-038   -37.158   -37.613    -0.454     (0)  
-   Fe3(OH)4+5     0.000e+000  0.000e+000   -49.419   -50.128    -0.709     (0)  
-H(0)         2.393e-011
-   H2             1.196e-011  1.197e-011   -10.922   -10.922     0.000     28.61
-Na           5.000e-004
-   Na+            4.982e-004  4.670e-004    -3.303    -3.331    -0.028     -1.36
-   NaSO4-         9.396e-007  8.815e-007    -6.027    -6.055    -0.028     18.50
-   NaHCO3         8.366e-007  8.373e-007    -6.077    -6.077     0.000     19.41
-   NaCO3-         1.090e-008  1.023e-008    -7.963    -7.990    -0.028     -0.63
-   NaOH           6.916e-020  6.921e-020   -19.160   -19.160     0.000     (0)  
-O(0)         0.000e+000
-   O2             0.000e+000  0.000e+000   -70.537   -70.536     0.000     30.40
-S(-2)        1.060e-009
-   HS-            1.004e-009  9.401e-010    -8.998    -9.027    -0.029     20.63
-   H2S            5.608e-011  5.613e-011   -10.251   -10.251     0.000     37.16
-   S-2            2.150e-014  1.663e-014   -13.668   -13.779    -0.112     (0)  
-   Fe(HS)2        4.999e-018  5.003e-018   -17.301   -17.301     0.000     (0)  
-   Fe(HS)3-       5.467e-025  5.121e-025   -24.262   -24.291    -0.028     (0)  
-S(6)         5.333e-004
-   SO4-2          4.872e-004  3.766e-004    -3.312    -3.424    -0.112     14.12
-   CaSO4          4.522e-005  4.526e-005    -4.345    -4.344     0.000      7.50
-   NaSO4-         9.396e-007  8.815e-007    -6.027    -6.055    -0.028     18.50
-   FeSO4          4.250e-010  4.254e-010    -9.372    -9.371     0.000     (0)  
-   HSO4-          2.669e-010  2.500e-010    -9.574    -9.602    -0.028     40.30
-   CaHSO4+        2.169e-012  2.032e-012   -11.664   -11.692    -0.028     (0)  
-   FeHSO4+        2.038e-017  1.909e-017   -16.691   -16.719    -0.028     (0)  
-   FeSO4+         1.403e-025  1.315e-025   -24.853   -24.881    -0.028     (0)  
-   Fe(SO4)2-      1.157e-027  1.084e-027   -26.937   -26.965    -0.028     (0)  
-   FeHSO4+2       3.124e-033  2.405e-033   -32.505   -32.619    -0.114     (0)  
-
-------------------------------Saturation indices-------------------------------
-
-	Phase               SI   log IAP   log K(298 K,   1 atm)
-
-	Anhydrite        -2.32     -6.59   -4.28  CaSO4
-	Aragonite        -0.14     -8.48   -8.34  CaCO3
-	Calcite           0.00     -8.48   -8.48  CaCO3
-	CH4(g)           -8.81    -11.66   -2.84  CH4
-	CO2(g)           -3.50     -4.96   -1.46  CO2	 Pressure   0.0 atm, phi 1.000.
-	Fe(OH)3(a)       -5.89     -1.00    4.89  Fe(OH)3
-	FeS(ppt)         -5.14     -9.06   -3.92  FeS
-	Goethite         -0.00     -1.00   -1.00  FeOOH
-	Gypsum           -2.01     -6.59   -4.58  CaSO4:2H2O
-	H2(g)            -7.82    -10.92   -3.10  H2
-	H2O(g)           -1.50     -0.00    1.50  H2O
-	H2S(g)           -9.20    -17.19   -7.99  H2S
-	Halite           -8.23     -6.66    1.57  NaCl
-	Hematite          2.01     -2.00   -4.01  Fe2O3
-	Mackinawite      -4.41     -9.06   -4.65  FeS
-	Melanterite      -9.41    -11.62   -2.21  FeSO4:7H2O
-	O2(g)           -67.64    -70.54   -2.89  O2
-	Pyrite            0.00    -18.48  -18.48  FeS2
-	Siderite         -2.62    -13.51  -10.89  FeCO3
-	Sulfur           -7.36     -2.48    4.88  S
-
-
-Reaction step 3.
-
-Using solution 1.	PURE WATER
-Using pure phase assemblage 1.	
-Using reaction 1.	
-
-Reaction 1.	
-
-	 5.000e-003 moles of the following reaction have been added:
-
-	                 Relative
-	Reactant            moles
-
-	NaCl                 0.50000
-	O2                   1.00000
-
-	                 Relative
-	Element             moles
-	Cl                   0.50000
-	Na                   0.50000
-	O                    2.00000
-
--------------------------------Phase assemblage--------------------------------
-
-                                                      Moles in assemblage
-Phase               SI  log IAP  log K(T, P)   Initial       Final       Delta
-
-CO2(g)           -3.50    -4.96     -1.46   1.000e+001  1.000e+001  2.393e-003
-Calcite           0.00    -8.48     -8.48   1.000e+001  9.997e+000 -2.939e-003
-Goethite          0.00    -1.00     -1.00   1.000e+001  1.000e+001  1.333e-003
-Gypsum           -1.05    -5.63     -4.58   0.000e+000           0  0.000e+000
-Pyrite            0.00   -18.48    -18.48   1.000e+001  9.999e+000 -1.333e-003
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	C                5.462e-004  5.462e-004
-	Ca               2.939e-003  2.939e-003
-	Cl               2.500e-003  2.500e-003
-	Fe               2.185e-008  2.185e-008
-	Na               2.500e-003  2.500e-003
-	S                2.667e-003  2.667e-003
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   7.975      Charge balance
-                                       pe  =  -3.961      Adjusted to redox equilibrium
-       Specific Conductance (uS/cm, 25 oC) = 863
-                          Density (g/cm3)  =   0.99755
-                               Volume (L)  =   1.00319
-                        Activity of water  =   1.000
-                           Ionic strength  =  1.226e-002
-                       Mass of water (kg)  =  1.000e+000
-                 Total alkalinity (eq/kg)  =  5.451e-004
-                       Total CO2 (mol/kg)  =  5.462e-004
-                      Temperature (deg C)  =  25.00
-                  Electrical balance (eq)  = -1.215e-009
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  27
-                                  Total H  = 1.110111e+002
-                                  Total O  = 5.551758e+001
-
-----------------------------Distribution of species----------------------------
-
-                                               Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
-
-   OH-            1.073e-006  9.562e-007    -5.969    -6.019    -0.050     -4.02
-   H+             1.167e-008  1.058e-008    -7.933    -7.975    -0.043      0.00
-   H2O            5.551e+001  9.998e-001     1.744    -0.000     0.000     18.07
-C(-4)        2.066e-013
-   CH4            2.066e-013  2.071e-013   -12.685   -12.684     0.001     32.22
-C(4)         5.462e-004
-   HCO3-          5.134e-004  4.605e-004    -3.290    -3.337    -0.047     24.71
-   CO2            1.093e-005  1.096e-005    -4.961    -4.960     0.001     30.26
-   CaHCO3+        1.061e-005  9.538e-006    -4.974    -5.021    -0.046      9.73
-   CaCO3          5.549e-006  5.565e-006    -5.256    -5.255     0.001    -14.60
-   CO3-2          3.151e-006  2.040e-006    -5.501    -5.690    -0.189     -4.06
-   NaHCO3         2.560e-006  2.567e-006    -5.592    -5.591     0.001     19.41
-   NaCO3-         2.255e-008  2.023e-008    -7.647    -7.694    -0.047     -0.56
-   FeHCO3+        5.853e-010  5.229e-010    -9.233    -9.282    -0.049     (0)  
-   FeCO3          5.542e-010  5.558e-010    -9.256    -9.255     0.001     (0)  
-Ca           2.939e-003
-   Ca+2           2.509e-003  1.623e-003    -2.600    -2.790    -0.189    -17.90
-   CaSO4          4.139e-004  4.151e-004    -3.383    -3.382     0.001      7.50
-   CaHCO3+        1.061e-005  9.538e-006    -4.974    -5.021    -0.046      9.73
-   CaCO3          5.549e-006  5.565e-006    -5.256    -5.255     0.001    -14.60
-   CaOH+          2.849e-008  2.545e-008    -7.545    -7.594    -0.049     (0)  
-   CaHSO4+        3.232e-011  2.888e-011   -10.491   -10.539    -0.049     (0)  
-Cl           2.500e-003
-   Cl-            2.500e-003  2.230e-003    -2.602    -2.652    -0.050     18.15
-   FeCl+          3.912e-011  3.495e-011   -10.408   -10.457    -0.049     (0)  
-   FeCl+2         1.240e-026  7.986e-027   -25.907   -26.098    -0.191     (0)  
-   FeCl2+         8.880e-029  7.955e-029   -28.052   -28.099    -0.048     (0)  
-   FeCl3          1.769e-032  1.774e-032   -31.752   -31.751     0.001     (0)  
-Fe(2)        2.185e-008
-   Fe+2           1.740e-008  1.135e-008    -7.759    -7.945    -0.185    -21.89
-   FeSO4          2.895e-009  2.903e-009    -8.538    -8.537     0.001     (0)  
-   FeHCO3+        5.853e-010  5.229e-010    -9.233    -9.282    -0.049     (0)  
-   FeCO3          5.542e-010  5.558e-010    -9.256    -9.255     0.001     (0)  
-   FeOH+          3.787e-010  3.392e-010    -9.422    -9.470    -0.048     (0)  
-   FeCl+          3.912e-011  3.495e-011   -10.408   -10.457    -0.049     (0)  
-   Fe(OH)2        2.720e-013  2.727e-013   -12.565   -12.564     0.001     (0)  
-   Fe(OH)3-       1.069e-015  9.573e-016   -14.971   -15.019    -0.048     (0)  
-   FeHSO4+        2.261e-016  2.020e-016   -15.646   -15.695    -0.049     (0)  
-   Fe(HS)2        2.762e-018  2.770e-018   -17.559   -17.557     0.001     (0)  
-   Fe(HS)3-       1.767e-025  1.578e-025   -24.753   -24.802    -0.049     (0)  
-Fe(3)        3.263e-014
-   Fe(OH)3        2.746e-014  2.754e-014   -13.561   -13.560     0.001     (0)  
-   Fe(OH)4-       2.645e-015  2.372e-015   -14.578   -14.625    -0.047     (0)  
-   Fe(OH)2+       2.523e-015  2.263e-015   -14.598   -14.645    -0.047     (0)  
-   FeOH+2         1.123e-019  7.234e-020   -18.950   -19.141    -0.191     (0)  
-   FeSO4+         2.087e-024  1.870e-024   -23.680   -23.728    -0.048     (0)  
-   Fe+3           2.864e-025  1.186e-025   -24.543   -24.926    -0.383     (0)  
-   Fe(SO4)2-      6.582e-026  5.881e-026   -25.182   -25.231    -0.049     (0)  
-   FeCl+2         1.240e-026  7.986e-027   -25.907   -26.098    -0.191     (0)  
-   FeCl2+         8.880e-029  7.955e-029   -28.052   -28.099    -0.048     (0)  
-   FeHSO4+2       8.318e-032  5.299e-032   -31.080   -31.276    -0.196     (0)  
-   FeCl3          1.769e-032  1.774e-032   -31.752   -31.751     0.001     (0)  
-   Fe2(OH)2+4     8.552e-037  1.408e-037   -36.068   -36.851    -0.783     (0)  
-   Fe3(OH)4+5     0.000e+000  0.000e+000   -47.953   -49.177    -1.224     (0)  
-H(0)         1.322e-011
-   H2             6.611e-012  6.630e-012   -11.180   -11.178     0.001     28.61
-Na           2.500e-003
-   Na+            2.480e-003  2.219e-003    -2.606    -2.654    -0.048     -1.30
-   NaSO4-         1.783e-005  1.599e-005    -4.749    -4.796    -0.047     18.64
-   NaHCO3         2.560e-006  2.567e-006    -5.592    -5.591     0.001     19.41
-   NaCO3-         2.255e-008  2.023e-008    -7.647    -7.694    -0.047     -0.56
-   NaOH           2.116e-019  2.122e-019   -18.674   -18.673     0.001     (0)  
-O(0)         0.000e+000
-   O2             0.000e+000  0.000e+000   -70.024   -70.023     0.001     30.40
-S(-2)        6.354e-010
-   HS-            5.871e-010  5.232e-010    -9.231    -9.281    -0.050     20.68
-   H2S            4.828e-011  4.841e-011   -10.316   -10.315     0.001     37.16
-   S-2            9.271e-015  5.971e-015   -14.033   -14.224    -0.191     (0)  
-   Fe(HS)2        2.762e-018  2.770e-018   -17.559   -17.557     0.001     (0)  
-   Fe(HS)3-       1.767e-025  1.578e-025   -24.753   -24.802    -0.049     (0)  
-S(6)         2.667e-003
-   SO4-2          2.235e-003  1.438e-003    -2.651    -2.842    -0.192     14.31
-   CaSO4          4.139e-004  4.151e-004    -3.383    -3.382     0.001      7.50
-   NaSO4-         1.783e-005  1.599e-005    -4.749    -4.796    -0.047     18.64
-   FeSO4          2.895e-009  2.903e-009    -8.538    -8.537     0.001     (0)  
-   HSO4-          1.656e-009  1.479e-009    -8.781    -8.830    -0.049     40.35
-   CaHSO4+        3.232e-011  2.888e-011   -10.491   -10.539    -0.049     (0)  
-   FeHSO4+        2.261e-016  2.020e-016   -15.646   -15.695    -0.049     (0)  
-   FeSO4+         2.087e-024  1.870e-024   -23.680   -23.728    -0.048     (0)  
-   Fe(SO4)2-      6.582e-026  5.881e-026   -25.182   -25.231    -0.049     (0)  
-   FeHSO4+2       8.318e-032  5.299e-032   -31.080   -31.276    -0.196     (0)  
-
-------------------------------Saturation indices-------------------------------
-
-	Phase               SI   log IAP   log K(298 K,   1 atm)
-
-	Anhydrite        -1.35     -5.63   -4.28  CaSO4
-	Aragonite        -0.14     -8.48   -8.34  CaCO3
-	Calcite           0.00     -8.48   -8.48  CaCO3
-	CH4(g)           -9.84    -12.68   -2.84  CH4
-	CO2(g)           -3.50     -4.96   -1.46  CO2	 Pressure   0.0 atm, phi 1.000.
-	Fe(OH)3(a)       -5.89     -1.00    4.89  Fe(OH)3
-	FeS(ppt)         -5.34     -9.25   -3.92  FeS
-	Goethite          0.00     -1.00   -1.00  FeOOH
-	Gypsum           -1.05     -5.63   -4.58  CaSO4:2H2O
-	H2(g)            -8.08    -11.18   -3.10  H2
-	H2O(g)           -1.50     -0.00    1.50  H2O
-	H2S(g)           -9.26    -17.26   -7.99  H2S
-	Halite           -6.88     -5.31    1.57  NaCl
-	Hematite          2.01     -2.00   -4.01  Fe2O3
-	Mackinawite      -4.60     -9.25   -4.65  FeS
-	Melanterite      -8.58    -10.79   -2.21  FeSO4:7H2O
-	O2(g)           -67.13    -70.02   -2.89  O2
-	Pyrite            0.00    -18.48  -18.48  FeS2
-	Siderite         -2.75    -13.64  -10.89  FeCO3
-	Sulfur           -7.17     -2.29    4.88  S
-
-
-Reaction step 4.
-
-Using solution 1.	PURE WATER
-Using pure phase assemblage 1.	
-Using reaction 1.	
-
-Reaction 1.	
-
-	 1.000e-002 moles of the following reaction have been added:
-
-	                 Relative
-	Reactant            moles
-
-	NaCl                 0.50000
-	O2                   1.00000
-
-	                 Relative
-	Element             moles
-	Cl                   0.50000
-	Na                   0.50000
-	O                    2.00000
-
--------------------------------Phase assemblage--------------------------------
-
-                                                      Moles in assemblage
-Phase               SI  log IAP  log K(T, P)   Initial       Final       Delta
-
-CO2(g)           -3.50    -4.96     -1.46   1.000e+001  1.001e+001  5.103e-003
-Calcite           0.00    -8.48     -8.48   1.000e+001  9.994e+000 -5.561e-003
-Goethite          0.00    -1.00     -1.00   1.000e+001  1.000e+001  2.667e-003
-Gypsum           -0.64    -5.22     -4.58   0.000e+000           0  0.000e+000
-Pyrite            0.00   -18.48    -18.48   1.000e+001  9.997e+000 -2.667e-003
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	C                4.580e-004  4.580e-004
-	Ca               5.561e-003  5.561e-003
-	Cl               5.000e-003  5.000e-003
-	Fe               3.546e-008  3.546e-008
-	Na               5.000e-003  5.000e-003
-	S                5.333e-003  5.333e-003
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   7.877      Charge balance
-                                       pe  =  -3.807      Adjusted to redox equilibrium
-       Specific Conductance (uS/cm, 25 oC) = 1546
-                          Density (g/cm3)  =   0.99801
-                               Volume (L)  =   1.00339
-                        Activity of water  =   1.000
-                           Ionic strength  =  2.255e-002
-                       Mass of water (kg)  =  1.000e+000
-                 Total alkalinity (eq/kg)  =  4.558e-004
-                       Total CO2 (mol/kg)  =  4.580e-004
-                      Temperature (deg C)  =  25.00
-                  Electrical balance (eq)  = -1.217e-009
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  27
-                                  Total H  = 1.110098e+002
-                                  Total O  = 5.552736e+001
-
-----------------------------Distribution of species----------------------------
-
-                                               Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
-
-   OH-            8.853e-007  7.617e-007    -6.053    -6.118    -0.065     -3.97
-   H+             1.501e-008  1.328e-008    -7.824    -7.877    -0.053      0.00
-   H2O            5.551e+001  9.997e-001     1.744    -0.000     0.000     18.07
-C(-4)        7.412e-014
-   CH4            7.412e-014  7.451e-014   -13.130   -13.128     0.002     32.22
-C(4)         4.580e-004
-   HCO3-          4.217e-004  3.668e-004    -3.375    -3.436    -0.060     24.78
-   CaHCO3+        1.372e-005  1.197e-005    -4.863    -4.922    -0.059      9.76
-   CO2            1.090e-005  1.096e-005    -4.962    -4.960     0.002     30.26
-   CaCO3          5.536e-006  5.565e-006    -5.257    -5.255     0.002    -14.60
-   NaHCO3         3.925e-006  3.945e-006    -5.406    -5.404     0.002     19.41
-   CO3-2          2.261e-006  1.295e-006    -5.646    -5.888    -0.242     -3.89
-   NaCO3-         2.847e-008  2.477e-008    -7.546    -7.606    -0.060     -0.49
-   FeHCO3+        6.680e-010  5.776e-010    -9.175    -9.238    -0.063     (0)  
-   FeCO3          4.866e-010  4.892e-010    -9.313    -9.311     0.002     (0)  
-Ca           5.561e-003
-   Ca+2           4.466e-003  2.558e-003    -2.350    -2.592    -0.242    -17.79
-   CaSO4          1.077e-003  1.082e-003    -2.968    -2.966     0.002      7.50
-   CaHCO3+        1.372e-005  1.197e-005    -4.863    -4.922    -0.059      9.76
-   CaCO3          5.536e-006  5.565e-006    -5.257    -5.255     0.002    -14.60
-   CaOH+          3.694e-008  3.194e-008    -7.432    -7.496    -0.063     (0)  
-   CaHSO4+        1.093e-010  9.449e-011    -9.961   -10.025    -0.063     (0)  
-Cl           5.000e-003
-   Cl-            5.000e-003  4.309e-003    -2.301    -2.366    -0.065     18.19
-   FeCl+          1.083e-010  9.366e-011    -9.965   -10.028    -0.063     (0)  
-   FeCl+2         5.375e-026  3.052e-026   -25.270   -25.515    -0.246     (0)  
-   FeCl2+         6.768e-028  5.876e-028   -27.170   -27.231    -0.061     (0)  
-   FeCl3          2.519e-031  2.532e-031   -30.599   -30.597     0.002     (0)  
-Fe(2)        3.546e-008
-   Fe+2           2.713e-008  1.575e-008    -7.566    -7.803    -0.236    -21.79
-   FeSO4          6.627e-009  6.662e-009    -8.179    -8.176     0.002     (0)  
-   FeHCO3+        6.680e-010  5.776e-010    -9.175    -9.238    -0.063     (0)  
-   FeCO3          4.866e-010  4.892e-010    -9.313    -9.311     0.002     (0)  
-   FeOH+          4.316e-010  3.747e-010    -9.365    -9.426    -0.061     (0)  
-   FeCl+          1.083e-010  9.366e-011    -9.965   -10.028    -0.063     (0)  
-   Fe(OH)2        2.388e-013  2.400e-013   -12.622   -12.620     0.002     (0)  
-   Fe(OH)3-       7.730e-016  6.711e-016   -15.112   -15.173    -0.061     (0)  
-   FeHSO4+        6.727e-016  5.816e-016   -15.172   -15.235    -0.063     (0)  
-   Fe(HS)2        2.134e-018  2.145e-018   -17.671   -17.669     0.002     (0)  
-   Fe(HS)3-       1.056e-025  9.133e-026   -24.976   -25.039    -0.063     (0)  
-Fe(3)        3.283e-014
-   Fe(OH)3        2.739e-014  2.753e-014   -13.562   -13.560     0.002     (0)  
-   Fe(OH)2+       3.264e-015  2.840e-015   -14.486   -14.547    -0.060     (0)  
-   Fe(OH)4-       2.172e-015  1.890e-015   -14.663   -14.724    -0.060     (0)  
-   FeOH+2         2.007e-019  1.140e-019   -18.697   -18.943    -0.246     (0)  
-   FeSO4+         7.048e-024  6.119e-024   -23.152   -23.213    -0.061     (0)  
-   Fe+3           7.040e-025  2.345e-025   -24.152   -24.630    -0.477     (0)  
-   Fe(SO4)2-      3.683e-025  3.185e-025   -24.434   -24.497    -0.063     (0)  
-   FeCl+2         5.375e-026  3.052e-026   -25.270   -25.515    -0.246     (0)  
-   FeCl2+         6.768e-028  5.876e-028   -27.170   -27.231    -0.061     (0)  
-   FeHSO4+2       3.893e-031  2.176e-031   -30.410   -30.662    -0.253     (0)  
-   FeCl3          2.519e-031  2.532e-031   -30.599   -30.597     0.002     (0)  
-   Fe2(OH)2+4     3.579e-036  3.496e-037   -35.446   -36.456    -1.010     (0)  
-   Fe3(OH)4+5     0.000e+000  0.000e+000   -47.105   -48.683    -1.578     (0)  
-H(0)         1.021e-011
-   H2             5.107e-012  5.134e-012   -11.292   -11.290     0.002     28.61
-Na           5.000e-003
-   Na+            4.938e-003  4.282e-003    -2.306    -2.368    -0.062     -1.26
-   NaSO4-         5.868e-005  5.105e-005    -4.231    -4.292    -0.060     18.77
-   NaHCO3         3.925e-006  3.945e-006    -5.406    -5.404     0.002     19.41
-   NaCO3-         2.847e-008  2.477e-008    -7.546    -7.606    -0.060     -0.49
-   NaOH           3.244e-019  3.261e-019   -18.489   -18.487     0.002     (0)  
-O(0)         0.000e+000
-   O2             0.000e+000  0.000e+000   -69.803   -69.801     0.002     30.40
-S(-2)        4.996e-010
-   HS-            4.544e-010  3.910e-010    -9.343    -9.408    -0.065     20.71
-   H2S            4.517e-011  4.541e-011   -10.345   -10.343     0.002     37.16
-   S-2            6.260e-015  3.555e-015   -14.203   -14.449    -0.246     (0)  
-   Fe(HS)2        2.134e-018  2.145e-018   -17.671   -17.669     0.002     (0)  
-   Fe(HS)3-       1.056e-025  9.133e-026   -24.976   -25.039    -0.063     (0)  
-S(6)         5.333e-003
-   SO4-2          4.198e-003  2.379e-003    -2.377    -2.624    -0.247     14.46
-   CaSO4          1.077e-003  1.082e-003    -2.968    -2.966     0.002      7.50
-   NaSO4-         5.868e-005  5.105e-005    -4.231    -4.292    -0.060     18.77
-   FeSO4          6.627e-009  6.662e-009    -8.179    -8.176     0.002     (0)  
-   HSO4-          3.553e-009  3.073e-009    -8.449    -8.512    -0.063     40.39
-   CaHSO4+        1.093e-010  9.449e-011    -9.961   -10.025    -0.063     (0)  
-   FeHSO4+        6.727e-016  5.816e-016   -15.172   -15.235    -0.063     (0)  
-   FeSO4+         7.048e-024  6.119e-024   -23.152   -23.213    -0.061     (0)  
-   Fe(SO4)2-      3.683e-025  3.185e-025   -24.434   -24.497    -0.063     (0)  
-   FeHSO4+2       3.893e-031  2.176e-031   -30.410   -30.662    -0.253     (0)  
-
-------------------------------Saturation indices-------------------------------
-
-	Phase               SI   log IAP   log K(298 K,   1 atm)
-
-	Anhydrite        -0.94     -5.22   -4.28  CaSO4
-	Aragonite        -0.14     -8.48   -8.34  CaCO3
-	Calcite           0.00     -8.48   -8.48  CaCO3
-	CH4(g)          -10.28    -13.13   -2.84  CH4
-	CO2(g)           -3.50     -4.96   -1.46  CO2	 Pressure   0.0 atm, phi 1.000.
-	Fe(OH)3(a)       -5.89     -1.00    4.89  Fe(OH)3
-	FeS(ppt)         -5.42     -9.33   -3.92  FeS
-	Goethite          0.00     -1.00   -1.00  FeOOH
-	Gypsum           -0.64     -5.22   -4.58  CaSO4:2H2O
-	H2(g)            -8.19    -11.29   -3.10  H2
-	H2O(g)           -1.50     -0.00    1.50  H2O
-	H2S(g)           -9.29    -17.28   -7.99  H2S
-	Halite           -6.30     -4.73    1.57  NaCl
-	Hematite          2.01     -2.00   -4.01  Fe2O3
-	Mackinawite      -4.69     -9.33   -4.65  FeS
-	Melanterite      -8.22    -10.43   -2.21  FeSO4:7H2O
-	O2(g)           -66.91    -69.80   -2.89  O2
-	Pyrite            0.00    -18.48  -18.48  FeS2
-	Siderite         -2.80    -13.69  -10.89  FeCO3
-	Sulfur           -7.09     -2.20    4.88  S
-
-
-Reaction step 5.
-
-Using solution 1.	PURE WATER
-Using pure phase assemblage 1.	
-Using reaction 1.	
-
-Reaction 1.	
-
-	 3.000e-002 moles of the following reaction have been added:
-
-	                 Relative
-	Reactant            moles
-
-	NaCl                 0.50000
-	O2                   1.00000
-
-	                 Relative
-	Element             moles
-	Cl                   0.50000
-	Na                   0.50000
-	O                    2.00000
-
--------------------------------Phase assemblage--------------------------------
-
-                                                      Moles in assemblage
-Phase               SI  log IAP  log K(T, P)   Initial       Final       Delta
-
-CO2(g)           -3.50    -4.96     -1.46   1.000e+001  1.002e+001  1.582e-002
-Calcite           0.00    -8.48     -8.48   1.000e+001  9.984e+000 -1.618e-002
-Goethite          0.00    -1.00     -1.00   1.000e+001  1.001e+001  8.000e-003
-Gypsum           -0.01    -4.59     -4.58   0.000e+000           0  0.000e+000
-Pyrite           -0.00   -18.48    -18.48   1.000e+001  9.992e+000 -8.000e-003
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	C                3.596e-004  3.595e-004
-	Ca               1.618e-002  1.618e-002
-	Cl               1.500e-002  1.500e-002
-	Fe               8.321e-008  8.320e-008
-	Na               1.500e-002  1.500e-002
-	S                1.600e-002  1.600e-002
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   7.721      Charge balance
-                                       pe  =  -3.568      Adjusted to redox equilibrium
-       Specific Conductance (uS/cm, 25 oC) = 3928
-                          Density (g/cm3)  =   0.99985
-                               Volume (L)  =   1.00420
-                        Activity of water  =   0.999
-                           Ionic strength  =  6.087e-002
-                       Mass of water (kg)  =  9.999e-001
-                 Total alkalinity (eq/kg)  =  3.564e-004
-                       Total CO2 (mol/kg)  =  3.596e-004
-                      Temperature (deg C)  =  25.00
-                  Electrical balance (eq)  = -1.206e-009
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  27
-                                  Total H  = 1.110044e+002
-                                  Total O  = 5.556711e+001
-
-----------------------------Distribution of species----------------------------
-
-                                               Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
-
-   OH-            6.668e-007  5.320e-007    -6.176    -6.274    -0.098     -3.84
-   H+             2.247e-008  1.901e-008    -7.648    -7.721    -0.073      0.00
-   H2O            5.551e+001  9.990e-001     1.744    -0.000     0.000     18.07
-C(-4)        1.590e-014
-   CH4            1.590e-014  1.613e-014   -13.798   -13.792     0.006     32.22
-C(4)         3.596e-004
-   HCO3-          3.134e-004  2.562e-004    -3.504    -3.591    -0.088     25.02
-   CaHCO3+        2.081e-005  1.713e-005    -4.682    -4.766    -0.085      9.81
-   CO2            1.081e-005  1.096e-005    -4.966    -4.960     0.006     30.26
-   NaHCO3         7.559e-006  7.665e-006    -5.122    -5.115     0.006     19.41
-   CaCO3          5.487e-006  5.565e-006    -5.261    -5.255     0.006    -14.60
-   CO3-2          1.416e-006  6.323e-007    -5.849    -6.199    -0.350     -3.47
-   NaCO3-         4.115e-008  3.364e-008    -7.386    -7.473    -0.088     -0.31
-   FeHCO3+        8.432e-010  6.828e-010    -9.074    -9.166    -0.092     (0)  
-   FeCO3          3.986e-010  4.042e-010    -9.399    -9.393     0.006     (0)  
-Ca           1.618e-002
-   Ca+2           1.168e-002  5.239e-003    -1.933    -2.281    -0.348    -17.57
-   CaSO4          4.474e-003  4.537e-003    -2.349    -2.343     0.006      7.50
-   CaHCO3+        2.081e-005  1.713e-005    -4.682    -4.766    -0.085      9.81
-   CaCO3          5.487e-006  5.565e-006    -5.261    -5.255     0.006    -14.60
-   CaOH+          5.644e-008  4.571e-008    -7.248    -7.340    -0.092     (0)  
-   CaHSO4+        6.999e-010  5.668e-010    -9.155    -9.247    -0.092     (0)  
-Cl           1.500e-002
-   Cl-            1.500e-002  1.202e-002    -1.824    -1.920    -0.096     18.27
-   FeCl+          5.461e-010  4.422e-010    -9.263    -9.354    -0.092     (0)  
-   FeCl+2         5.696e-025  2.497e-025   -24.244   -24.603    -0.358     (0)  
-   FeCl2+         1.648e-026  1.341e-026   -25.783   -25.873    -0.090     (0)  
-   FeCl3          1.589e-029  1.612e-029   -28.799   -28.793     0.006     (0)  
-Fe(2)        8.321e-008
-   Fe+2           5.812e-008  2.665e-008    -7.236    -7.574    -0.339    -21.57
-   FeSO4          2.276e-008  2.308e-008    -7.643    -7.637     0.006     (0)  
-   FeHCO3+        8.432e-010  6.828e-010    -9.074    -9.166    -0.092     (0)  
-   FeCl+          5.461e-010  4.422e-010    -9.263    -9.354    -0.092     (0)  
-   FeOH+          5.444e-010  4.430e-010    -9.264    -9.354    -0.090     (0)  
-   FeCO3          3.986e-010  4.042e-010    -9.399    -9.393     0.006     (0)  
-   Fe(OH)2        1.954e-013  1.982e-013   -12.709   -12.703     0.006     (0)  
-   FeHSO4+        3.560e-015  2.883e-015   -14.449   -14.540    -0.092     (0)  
-   Fe(OH)3-       4.757e-016  3.871e-016   -15.323   -15.412    -0.090     (0)  
-   Fe(HS)2        1.442e-018  1.463e-018   -17.841   -17.835     0.006     (0)  
-   Fe(HS)3-       4.881e-026  3.953e-026   -25.311   -25.403    -0.092     (0)  
-Fe(3)        3.372e-014
-   Fe(OH)3        2.713e-014  2.752e-014   -13.567   -13.560     0.006     (0)  
-   Fe(OH)2+       4.971e-015  4.063e-015   -14.304   -14.391    -0.088     (0)  
-   Fe(OH)4-       1.614e-015  1.319e-015   -14.792   -14.880    -0.088     (0)  
-   FeOH+2         5.326e-019  2.334e-019   -18.274   -18.632    -0.358     (0)  
-   FeSO4+         4.514e-023  3.673e-023   -22.345   -22.435    -0.090     (0)  
-   Fe(SO4)2-      4.832e-024  3.913e-024   -23.316   -23.408    -0.092     (0)  
-   Fe+3           3.107e-024  6.878e-025   -23.508   -24.163    -0.655     (0)  
-   FeCl+2         5.696e-025  2.497e-025   -24.244   -24.603    -0.358     (0)  
-   FeCl2+         1.648e-026  1.341e-026   -25.783   -25.873    -0.090     (0)  
-   FeCl3          1.589e-029  1.612e-029   -28.799   -28.793     0.006     (0)  
-   FeHSO4+2       4.346e-030  1.869e-030   -29.362   -29.728    -0.366     (0)  
-   Fe2(OH)2+4     4.288e-035  1.467e-036   -34.368   -35.834    -1.466     (0)  
-   Fe3(OH)4+5     0.000e+000  0.000e+000   -45.614   -47.905    -2.290     (0)  
-H(0)         6.904e-012
-   H2             3.452e-012  3.501e-012   -11.462   -11.456     0.006     28.61
-Na           1.500e-002
-   Na+            1.464e-002  1.191e-002    -1.835    -1.924    -0.090     -1.16
-   NaSO4-         3.556e-004  2.907e-004    -3.449    -3.537    -0.088     19.16
-   NaHCO3         7.559e-006  7.665e-006    -5.122    -5.115     0.006     19.41
-   NaCO3-         4.115e-008  3.364e-008    -7.386    -7.473    -0.088     -0.31
-   NaOH           6.248e-019  6.337e-019   -18.204   -18.198     0.006     (0)  
-O(0)         0.000e+000
-   O2             0.000e+000  0.000e+000   -69.475   -69.469     0.006     30.40
-S(-2)        3.517e-010
-   HS-            3.110e-010  2.482e-010    -9.507    -9.605    -0.098     20.81
-   H2S            4.066e-011  4.124e-011   -10.391   -10.385     0.006     37.16
-   S-2            3.598e-015  1.577e-015   -14.444   -14.802    -0.358     (0)  
-   Fe(HS)2        1.442e-018  1.463e-018   -17.841   -17.835     0.006     (0)  
-   Fe(HS)3-       4.881e-026  3.953e-026   -25.311   -25.403    -0.092     (0)  
-S(6)         1.600e-002
-   SO4-2          1.117e-002  4.870e-003    -1.952    -2.312    -0.361     14.82
-   CaSO4          4.474e-003  4.537e-003    -2.349    -2.343     0.006      7.50
-   NaSO4-         3.556e-004  2.907e-004    -3.449    -3.537    -0.088     19.16
-   FeSO4          2.276e-008  2.308e-008    -7.643    -7.637     0.006     (0)  
-   HSO4-          1.111e-008  8.998e-009    -7.954    -8.046    -0.092     40.47
-   CaHSO4+        6.999e-010  5.668e-010    -9.155    -9.247    -0.092     (0)  
-   FeHSO4+        3.560e-015  2.883e-015   -14.449   -14.540    -0.092     (0)  
-   FeSO4+         4.514e-023  3.673e-023   -22.345   -22.435    -0.090     (0)  
-   Fe(SO4)2-      4.832e-024  3.913e-024   -23.316   -23.408    -0.092     (0)  
-   FeHSO4+2       4.346e-030  1.869e-030   -29.362   -29.728    -0.366     (0)  
-
-------------------------------Saturation indices-------------------------------
-
-	Phase               SI   log IAP   log K(298 K,   1 atm)
-
-	Anhydrite        -0.32     -4.59   -4.28  CaSO4
-	Aragonite        -0.14     -8.48   -8.34  CaCO3
-	Calcite           0.00     -8.48   -8.48  CaCO3
-	CH4(g)          -10.95    -13.79   -2.84  CH4
-	CO2(g)           -3.50     -4.96   -1.46  CO2	 Pressure   0.0 atm, phi 1.000.
-	Fe(OH)3(a)       -5.89     -1.00    4.89  Fe(OH)3
-	FeS(ppt)         -5.54     -9.46   -3.92  FeS
-	Goethite          0.00     -1.00   -1.00  FeOOH
-	Gypsum           -0.01     -4.59   -4.58  CaSO4:2H2O
-	H2(g)            -8.35    -11.46   -3.10  H2
-	H2O(g)           -1.50     -0.00    1.50  H2O
-	H2S(g)           -9.33    -17.33   -7.99  H2S
-	Halite           -5.41     -3.84    1.57  NaCl
-	Hematite          2.01     -2.00   -4.01  Fe2O3
-	Mackinawite      -4.81     -9.46   -4.65  FeS
-	Melanterite      -7.68     -9.89   -2.21  FeSO4:7H2O
-	O2(g)           -66.58    -69.47   -2.89  O2
-	Pyrite           -0.00    -18.48  -18.48  FeS2
-	Siderite         -2.88    -13.77  -10.89  FeCO3
-	Sulfur           -6.96     -2.08    4.88  S
-
-
-Reaction step 6.
-
-Using solution 1.	PURE WATER
-Using pure phase assemblage 1.	
-Using reaction 1.	
-
-Reaction 1.	
-
-	 5.000e-002 moles of the following reaction have been added:
-
-	                 Relative
-	Reactant            moles
-
-	NaCl                 0.50000
-	O2                   1.00000
-
-	                 Relative
-	Element             moles
-	Cl                   0.50000
-	Na                   0.50000
-	O                    2.00000
-
--------------------------------Phase assemblage--------------------------------
-
-                                                      Moles in assemblage
-Phase               SI  log IAP  log K(T, P)   Initial       Final       Delta
-
-CO2(g)           -3.50    -4.96     -1.46   1.000e+001  1.003e+001  2.648e-002
-Calcite          -0.00    -8.48     -8.48   1.000e+001  9.973e+000 -2.685e-002
-Goethite         -0.00    -1.00     -1.00   1.000e+001  1.001e+001  1.333e-002
-Gypsum            0.00    -4.58     -4.58   0.000e+000  9.552e-003  9.552e-003
-Pyrite            0.00   -18.48    -18.48   1.000e+001  9.987e+000 -1.333e-002
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	C                3.650e-004  3.648e-004
-	Ca               1.730e-002  1.730e-002
-	Cl               2.501e-002  2.500e-002
-	Fe               8.880e-008  8.876e-008
-	Na               2.501e-002  2.500e-002
-	S                1.712e-002  1.711e-002
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   7.715      Charge balance
-                                       pe  =  -3.561      Adjusted to redox equilibrium
-       Specific Conductance (uS/cm, 25 oC) = 5121
-                          Density (g/cm3)  =   1.00041
-                               Volume (L)  =   1.00405
-                        Activity of water  =   0.999
-                           Ionic strength  =  7.438e-002
-                       Mass of water (kg)  =  9.995e-001
-                 Total alkalinity (eq/kg)  =  3.619e-004
-                       Total CO2 (mol/kg)  =  3.650e-004
-                      Temperature (deg C)  =  25.00
-                  Electrical balance (eq)  = -1.203e-009
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  29
-                                  Total H  = 1.109609e+002
-                                  Total O  = 5.554981e+001
-
-----------------------------Distribution of species----------------------------
-
-                                               Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
-
-   OH-            6.697e-007  5.248e-007    -6.174    -6.280    -0.106     -3.80
-   H+             2.300e-008  1.926e-008    -7.638    -7.715    -0.077      0.00
-   H2O            5.551e+001  9.986e-001     1.744    -0.001     0.000     18.07
-C(-4)        1.532e-014
-   CH4            1.532e-014  1.559e-014   -13.815   -13.807     0.007     32.22
-C(4)         3.650e-004
-   HCO3-          3.136e-004  2.528e-004    -3.504    -3.597    -0.094     25.09
-   CaHCO3+        2.138e-005  1.736e-005    -4.670    -4.761    -0.090      9.82
-   NaHCO3         1.222e-005  1.243e-005    -4.913    -4.906     0.007     19.41
-   CO2            1.077e-005  1.096e-005    -4.968    -4.960     0.007     30.26
-   CaCO3          5.470e-006  5.565e-006    -5.262    -5.255     0.007    -14.60
-   CO3-2          1.459e-006  6.154e-007    -5.836    -6.211    -0.375     -3.35
-   NaCO3-         6.678e-008  5.381e-008    -7.175    -7.269    -0.094     -0.25
-   FeHCO3+        8.635e-010  6.892e-010    -9.064    -9.162    -0.098     (0)  
-   FeCO3          3.958e-010  4.026e-010    -9.403    -9.395     0.007     (0)  
-Ca           1.730e-002
-   Ca+2           1.268e-002  5.383e-003    -1.897    -2.269    -0.372    -17.52
-   CaSO4          4.601e-003  4.680e-003    -2.337    -2.330     0.007      7.50
-   CaHCO3+        2.138e-005  1.736e-005    -4.670    -4.761    -0.090      9.82
-   CaCO3          5.470e-006  5.565e-006    -5.262    -5.255     0.007    -14.60
-   CaOH+          5.803e-008  4.632e-008    -7.236    -7.334    -0.098     (0)  
-   CaHSO4+        7.423e-010  5.925e-010    -9.129    -9.227    -0.098     (0)  
-Cl           2.501e-002
-   Cl-            2.501e-002  1.970e-002    -1.602    -1.706    -0.104     18.30
-   FeCl+          9.290e-010  7.415e-010    -9.032    -9.130    -0.098     (0)  
-   FeCl+2         1.032e-024  4.262e-025   -23.986   -24.370    -0.384     (0)  
-   FeCl2+         4.678e-026  3.750e-026   -25.330   -25.426    -0.096     (0)  
-   FeCl3          7.262e-029  7.387e-029   -28.139   -28.132     0.007     (0)  
-Fe(2)        8.880e-008
-   Fe+2           6.274e-008  2.727e-008    -7.202    -7.564    -0.362    -21.52
-   FeSO4          2.331e-008  2.371e-008    -7.632    -7.625     0.007     (0)  
-   FeCl+          9.290e-010  7.415e-010    -9.032    -9.130    -0.098     (0)  
-   FeHCO3+        8.635e-010  6.892e-010    -9.064    -9.162    -0.098     (0)  
-   FeOH+          5.578e-010  4.471e-010    -9.253    -9.350    -0.096     (0)  
-   FeCO3          3.958e-010  4.026e-010    -9.403    -9.395     0.007     (0)  
-   Fe(OH)2        1.940e-013  1.973e-013   -12.712   -12.705     0.007     (0)  
-   FeHSO4+        3.761e-015  3.002e-015   -14.425   -14.523    -0.098     (0)  
-   Fe(OH)3-       4.743e-016  3.801e-016   -15.324   -15.420    -0.096     (0)  
-   Fe(HS)2        1.425e-018  1.450e-018   -17.846   -17.839     0.007     (0)  
-   Fe(HS)3-       4.832e-026  3.857e-026   -25.316   -25.414    -0.098     (0)  
-Fe(3)        3.376e-014
-   Fe(OH)3        2.704e-014  2.751e-014   -13.568   -13.561     0.007     (0)  
-   Fe(OH)2+       5.110e-015  4.118e-015   -14.292   -14.385    -0.094     (0)  
-   Fe(OH)4-       1.614e-015  1.301e-015   -14.792   -14.886    -0.094     (0)  
-   FeOH+2         5.810e-019  2.398e-019   -18.236   -18.620    -0.384     (0)  
-   FeSO4+         4.792e-023  3.841e-023   -22.320   -22.416    -0.096     (0)  
-   Fe(SO4)2-      5.148e-024  4.109e-024   -23.288   -23.386    -0.098     (0)  
-   Fe+3           3.534e-024  7.164e-025   -23.452   -24.145    -0.693     (0)  
-   FeCl+2         1.032e-024  4.262e-025   -23.986   -24.370    -0.384     (0)  
-   FeCl2+         4.678e-026  3.750e-026   -25.330   -25.426    -0.096     (0)  
-   FeCl3          7.262e-029  7.387e-029   -28.139   -28.132     0.007     (0)  
-   FeHSO4+2       4.881e-030  1.981e-030   -29.312   -29.703    -0.392     (0)  
-   Fe2(OH)2+4     5.706e-035  1.548e-036   -34.244   -35.810    -1.567     (0)  
-   Fe3(OH)4+5     0.000e+000  0.000e+000   -45.428   -47.876    -2.448     (0)  
-H(0)         6.823e-012
-   H2             3.412e-012  3.471e-012   -11.467   -11.460     0.007     28.61
-Na           2.501e-002
-   Na+            2.440e-002  1.957e-002    -1.613    -1.708    -0.096     -1.14
-   NaSO4-         5.953e-004  4.797e-004    -3.225    -3.319    -0.094     19.27
-   NaHCO3         1.222e-005  1.243e-005    -4.913    -4.906     0.007     19.41
-   NaCO3-         6.678e-008  5.381e-008    -7.175    -7.269    -0.094     -0.25
-   NaOH           1.010e-018  1.027e-018   -17.996   -17.988     0.007     (0)  
-O(0)         0.000e+000
-   O2             0.000e+000  0.000e+000   -69.469   -69.462     0.007     30.40
-S(-2)        3.521e-010
-   HS-            3.117e-010  2.443e-010    -9.506    -9.612    -0.106     20.83
-   H2S            4.043e-011  4.113e-011   -10.393   -10.386     0.007     37.16
-   S-2            3.711e-015  1.532e-015   -14.431   -14.815    -0.384     (0)  
-   Fe(HS)2        1.425e-018  1.450e-018   -17.846   -17.839     0.007     (0)  
-   Fe(HS)3-       4.832e-026  3.857e-026   -25.316   -25.414    -0.098     (0)  
-S(6)         1.712e-002
-   SO4-2          1.193e-002  4.890e-003    -1.923    -2.311    -0.387     14.92
-   CaSO4          4.601e-003  4.680e-003    -2.337    -2.330     0.007      7.50
-   NaSO4-         5.953e-004  4.797e-004    -3.225    -3.319    -0.094     19.27
-   FeSO4          2.331e-008  2.371e-008    -7.632    -7.625     0.007     (0)  
-   HSO4-          1.147e-008  9.156e-009    -7.940    -8.038    -0.098     40.50
-   CaHSO4+        7.423e-010  5.925e-010    -9.129    -9.227    -0.098     (0)  
-   FeHSO4+        3.761e-015  3.002e-015   -14.425   -14.523    -0.098     (0)  
-   FeSO4+         4.792e-023  3.841e-023   -22.320   -22.416    -0.096     (0)  
-   Fe(SO4)2-      5.148e-024  4.109e-024   -23.288   -23.386    -0.098     (0)  
-   FeHSO4+2       4.881e-030  1.981e-030   -29.312   -29.703    -0.392     (0)  
-
-------------------------------Saturation indices-------------------------------
-
-	Phase               SI   log IAP   log K(298 K,   1 atm)
-
-	Anhydrite        -0.30     -4.58   -4.28  CaSO4
-	Aragonite        -0.14     -8.48   -8.34  CaCO3
-	Calcite          -0.00     -8.48   -8.48  CaCO3
-	CH4(g)          -10.96    -13.81   -2.84  CH4
-	CO2(g)           -3.50     -4.96   -1.46  CO2	 Pressure   0.0 atm, phi 1.000.
-	Fe(OH)3(a)       -5.89     -1.00    4.89  Fe(OH)3
-	FeS(ppt)         -5.55     -9.46   -3.92  FeS
-	Goethite         -0.00     -1.00   -1.00  FeOOH
-	Gypsum            0.00     -4.58   -4.58  CaSO4:2H2O
-	H2(g)            -8.36    -11.46   -3.10  H2
-	H2O(g)           -1.50     -0.00    1.50  H2O
-	H2S(g)           -9.34    -17.33   -7.99  H2S
-	Halite           -4.98     -3.41    1.57  NaCl
-	Hematite          2.01     -2.00   -4.01  Fe2O3
-	Mackinawite      -4.81     -9.46   -4.65  FeS
-	Melanterite      -7.67     -9.88   -2.21  FeSO4:7H2O
-	O2(g)           -66.57    -69.46   -2.89  O2
-	Pyrite            0.00    -18.48  -18.48  FeS2
-	Siderite         -2.89    -13.78  -10.89  FeCO3
-	Sulfur           -6.96     -2.08    4.88  S
-
-
-------------------
-End of simulation.
-------------------
-
-------------------------------------
-Reading input data for simulation 2.
-------------------------------------
-
--------------------------------
-End of Run after 0.693 Seconds.
--------------------------------
-
diff --git a/examples_pc/ex5.sel b/examples_pc/ex5.sel
deleted file mode 100644
index e662eab9..00000000
--- a/examples_pc/ex5.sel
+++ /dev/null
@@ -1,8 +0,0 @@
-         sim	       state	        soln	      dist_x	        time	        step	          pH	          pe	          Cl	      pyrite	    d_pyrite	    goethite	  d_goethite	     calcite	   d_calcite	      CO2(g)	    d_CO2(g)	      gypsum	    d_gypsum	   si_Gypsum	
-           1	      i_soln	           1	         -99	         -99	         -99	           7	           4	 0.0000e+000	 0.0000e+000	 0.0000e+000	 0.0000e+000	 0.0000e+000	 0.0000e+000	 0.0000e+000	 0.0000e+000	 0.0000e+000	 0.0000e+000	 0.0000e+000	   -999.9990	
-           1	       react	           1	         -99	           0	           1	       8.274	    -4.93645	 0.0000e+000	 1.0000e+001	-3.1345e-008	 1.0000e+001	 1.0441e-008	 9.9995e+000	-4.9642e-004	 9.9995e+000	-4.9023e-004	 0.0000e+000	 0.0000e+000	     -6.1259	
-           1	       react	           1	         -99	           0	           2	     8.16564	    -4.27974	 5.0000e-004	 9.9997e+000	-2.6667e-004	 1.0000e+001	 2.6666e-004	 9.9991e+000	-9.3011e-004	 1.0000e+001	 1.3908e-004	 0.0000e+000	 0.0000e+000	     -2.0134	
-           1	       react	           1	         -99	           0	           3	     7.97536	    -3.96112	 2.5000e-003	 9.9987e+000	-1.3333e-003	 1.0001e+001	 1.3333e-003	 9.9971e+000	-2.9392e-003	 1.0002e+001	 2.3930e-003	 0.0000e+000	 0.0000e+000	     -1.0511	
-           1	       react	           1	         -99	           0	           4	     7.87669	    -3.80692	 5.0001e-003	 9.9973e+000	-2.6667e-003	 1.0003e+001	 2.6666e-003	 9.9944e+000	-5.5612e-003	 1.0005e+001	 5.1032e-003	 0.0000e+000	 0.0000e+000	     -0.6351	
-           1	       react	           1	         -99	           0	           5	     7.72112	    -3.56821	 1.5001e-002	 9.9920e+000	-8.0000e-003	 1.0008e+001	 7.9999e-003	 9.9838e+000	-1.6178e-002	 1.0016e+001	 1.5819e-002	 0.0000e+000	 0.0000e+000	     -0.0132	
-           1	       react	           1	         -99	           0	           6	     7.71535	    -3.56054	 2.5012e-002	 9.9867e+000	-1.3333e-002	 1.0013e+001	 1.3333e-002	 9.9732e+000	-2.6847e-002	 1.0026e+001	 2.6483e-002	 9.5521e-003	 9.5521e-003	      0.0000	
diff --git a/examples_pc/ex6.out b/examples_pc/ex6.out
deleted file mode 100644
index 49f9b9a5..00000000
--- a/examples_pc/ex6.out
+++ /dev/null
@@ -1,3814 +0,0 @@
-   Input file: ..\examples\ex6
-  Output file: ex6.out
-Database file: ..\database\phreeqc.dat
-
-------------------
-Reading data base.
-------------------
-
-	SOLUTION_MASTER_SPECIES
-	SOLUTION_SPECIES
-	PHASES
-	EXCHANGE_MASTER_SPECIES
-	EXCHANGE_SPECIES
-	SURFACE_MASTER_SPECIES
-	SURFACE_SPECIES
-	RATES
-	END
-------------------------------------
-Reading input data for simulation 1.
-------------------------------------
-
-	TITLE Simulation 6A.--React to phase boundaries.
-	SOLUTION 1  PURE WATER
-	            pH    7.0 charge
-	          temp   25.0
-	PHASES
-	        Gibbsite
-	                Al(OH)3 + 3 H+ = Al+3 + 3 H2O
-	                log_k          8.049
-	                delta_h        -22.792 kcal
-	        Kaolinite
-	                Al2Si2O5(OH)4 + 6 H+ = H2O + 2 H4SiO4 + 2 Al+3
-	                log_k          5.708
-	                delta_h        -35.306 kcal
-	        K-mica
-	                KAl3Si3O10(OH)2 + 10 H+ = 3 Al+3 + 3 H4SiO4 + K+
-	                log_k          12.970
-	                delta_h        -59.377 kcal
-	        K-feldspar
-	                KAlSi3O8 + 4 H2O + 4 H+ = Al+3 + 3 H4SiO4 + K+
-	                log_k          0.875
-	                delta_h        -12.467 kcal
-	SELECTED_OUTPUT
-	        file           ex6A-B.sel
-	        activities     K+ H+ H4SiO4
-	        si             Gibbsite Kaolinite K-mica K-feldspar
-	        equilibrium_phases    Gibbsite Kaolinite K-mica K-feldspar
-	END
------
-TITLE
------
-
- Simulation 6A.--React to phase boundaries.
-
--------------------------------------------
-Beginning of initial solution calculations.
--------------------------------------------
-
-Initial solution 1.	PURE WATER
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	Pure water     
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   6.997      Charge balance
-                                       pe  =   4.000    
-       Specific Conductance (uS/cm, 25 oC) = 0
-                          Density (g/cm3)  =   0.99704
-                               Volume (L)  =   1.00297
-                        Activity of water  =   1.000
-                           Ionic strength  =  1.006e-007
-                       Mass of water (kg)  =  1.000e+000
-                 Total alkalinity (eq/kg)  =  3.040e-017
-                    Total carbon (mol/kg)  =  0.000e+000
-                       Total CO2 (mol/kg)  =  0.000e+000
-                      Temperature (deg C)  =  25.00
-                  Electrical balance (eq)  = -3.040e-017
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =   2
-                                  Total H  = 1.110124e+002
-                                  Total O  = 5.550622e+001
-
-----------------------------Distribution of species----------------------------
-
-                                               Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
-
-   OH-            1.006e-007  1.006e-007    -6.997    -6.997    -0.000     -4.14
-   H+             1.006e-007  1.006e-007    -6.997    -6.997    -0.000      0.00
-   H2O            5.551e+001  1.000e+000     1.744    -0.000     0.000     18.07
-H(0)         1.433e-025
-   H2             7.166e-026  7.166e-026   -25.145   -25.145     0.000     28.61
-O(0)         0.000e+000
-   O2             0.000e+000  0.000e+000   -42.090   -42.090     0.000     30.40
-
-------------------------------Saturation indices-------------------------------
-
-	Phase               SI   log IAP   log K(298 K,   1 atm)
-
-	H2(g)           -22.04    -25.14   -3.10  H2
-	H2O(g)           -1.50     -0.00    1.50  H2O
-	O2(g)           -39.20    -42.09   -2.89  O2
-
-
-------------------
-End of simulation.
-------------------
-
-------------------------------------
-Reading input data for simulation 2.
-------------------------------------
-
-	TITLE Simulation 6A1.--Find amount of K-feldspar dissolved to
-	                    reach gibbsite saturation.
-	USE solution 1
-	EQUILIBRIUM_PHASES 1
-	        Gibbsite        0.0     KAlSi3O8        10.0
-	        Kaolinite       0.0     0.0
-	        K-mica          0.0     0.0
-	        K-feldspar      0.0     0.0
-	USER_GRAPH 1 Simulation 6
-	        -headings 6A--Intersections
-	        -chart_title "K-Feldspar Reaction Path"
-	        -axis_titles "Log[H4SiO4]" "Log([K+] / [H+])"
-	        -axis_scale x_axis -8.0 0.0 1 1
-	        -axis_scale y_axis -1.0 8.0 1 1
-	  10 PLOT_XY LA("H4SiO4"),(LA("K+")-LA("H+")), color = Red, line_w = 0,   	symbol = Circle, symbol_size = 10
-	END
------
-TITLE
------
-
- Simulation 6A1.--Find amount of K-feldspar dissolved to
-                    reach gibbsite saturation.
-
------------------------------------------
-Beginning of batch-reaction calculations.
------------------------------------------
-
-Reaction step 1.
-
-Using solution 1.	PURE WATER
-Using pure phase assemblage 1.	
-
--------------------------------Phase assemblage--------------------------------
-
-                                                      Moles in assemblage
-Phase               SI  log IAP  log K(T, P)   Initial       Final       Delta
-
-Gibbsite         -0.00     8.05      8.05
-	 KAlSi3O8           is reactant      1.000e+001  1.000e+001 -2.658e-008
-K-feldspar      -14.69   -13.82      0.88   0.000e+000           0  0.000e+000
-K-mica          -10.69     2.28     12.97   0.000e+000           0  0.000e+000
-Kaolinite        -3.81     1.90      5.71   0.000e+000           0  0.000e+000
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	Al               2.658e-008  2.658e-008
-	K                2.658e-008  2.658e-008
-	Si               7.974e-008  7.974e-008
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   7.004      Charge balance
-                                       pe  =  10.368      Adjusted to redox equilibrium
-       Specific Conductance (uS/cm, 25 oC) = 0
-                          Density (g/cm3)  =   0.99704
-                               Volume (L)  =   1.00297
-                        Activity of water  =   1.000
-                           Ionic strength  =  1.267e-007
-                       Mass of water (kg)  =  1.000e+000
-                 Total alkalinity (eq/kg)  =  1.063e-007
-                    Total carbon (mol/kg)  =  0.000e+000
-                       Total CO2 (mol/kg)  =  0.000e+000
-                      Temperature (deg C)  =  25.00
-                  Electrical balance (eq)  = -3.065e-017
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  10
-                                  Total H  = 1.110124e+002
-                                  Total O  = 5.550622e+001
-
-----------------------------Distribution of species----------------------------
-
-                                               Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
-
-   OH-            1.021e-007  1.021e-007    -6.991    -6.991    -0.000     -4.14
-   H+             9.919e-008  9.915e-008    -7.004    -7.004    -0.000      0.00
-   H2O            5.551e+001  1.000e+000     1.744    -0.000     0.000     18.07
-Al           2.658e-008
-   Al(OH)4-       2.442e-008  2.441e-008    -7.612    -7.612    -0.000     (0)  
-   Al(OH)3        1.284e-009  1.284e-009    -8.891    -8.891     0.000     (0)  
-   Al(OH)2+       8.645e-010  8.641e-010    -9.063    -9.063    -0.000     (0)  
-   AlOH+2         1.095e-011  1.093e-011   -10.961   -10.961    -0.001    -27.81
-   Al+3           1.095e-013  1.091e-013   -12.960   -12.962    -0.002    -44.55
-H(0)         2.553e-038
-   H2             1.276e-038  1.276e-038   -37.894   -37.894     0.000     28.61
-K            2.658e-008
-   K+             2.658e-008  2.657e-008    -7.575    -7.576    -0.000      8.98
-O(0)         5.119e-017
-   O2             2.559e-017  2.559e-017   -16.592   -16.592     0.000     30.40
-Si           7.974e-008
-   H4SiO4         7.962e-008  7.962e-008    -7.099    -7.099     0.000     52.08
-   H3SiO4-        1.184e-010  1.184e-010    -9.926    -9.927    -0.000     27.94
-   H2SiO4-2       8.136e-017  8.123e-017   -16.090   -16.090    -0.001     (0)  
-
-------------------------------Saturation indices-------------------------------
-
-	Phase               SI   log IAP   log K(298 K,   1 atm)
-
-	Al(OH)3(a)       -2.75      8.05   10.80  Al(OH)3
-	Chalcedony       -3.55     -7.10   -3.55  SiO2
-	Gibbsite         -0.00      8.05    8.05  Al(OH)3
-	H2(g)           -34.79    -37.89   -3.10  H2
-	H2O(g)           -1.50     -0.00    1.50  H2O
-	K-feldspar      -14.69    -13.82    0.88  KAlSi3O8
-	K-mica          -10.69      2.28   12.97  KAl3Si3O10(OH)2
-	Kaolinite        -3.81      1.90    5.71  Al2Si2O5(OH)4
-	O2(g)           -13.70    -16.59   -2.89  O2
-	Quartz           -3.12     -7.10   -3.98  SiO2
-	SiO2(a)          -4.39     -7.10   -2.71  SiO2
-
-
-------------------
-End of simulation.
-------------------
-
-------------------------------------
-Reading input data for simulation 3.
-------------------------------------
-
-	TITLE Simulation 6A2.--Find amount of K-feldspar dissolved to
-	                    reach kaolinite saturation.
-	USE solution 1
-	EQUILIBRIUM_PHASES 1
-	        Gibbsite        0.0     0.0
-	        Kaolinite       0.0     KAlSi3O8        10.0
-	        K-mica          0.0     0.0
-	        K-feldspar      0.0     0.0
-	END
------
-TITLE
------
-
- Simulation 6A2.--Find amount of K-feldspar dissolved to
-                    reach kaolinite saturation.
-
------------------------------------------
-Beginning of batch-reaction calculations.
------------------------------------------
-
-Reaction step 1.
-
-Using solution 1.	PURE WATER
-Using pure phase assemblage 1.	
-
--------------------------------Phase assemblage--------------------------------
-
-                                                      Moles in assemblage
-Phase               SI  log IAP  log K(T, P)   Initial       Final       Delta
-
-Gibbsite          0.00     8.05      8.05   0.000e+000  1.785e-006  1.785e-006
-K-feldspar       -5.86    -4.99      0.88   0.000e+000           0  0.000e+000
-K-mica           -1.86    11.11     12.97   0.000e+000           0  0.000e+000
-Kaolinite         0.00     5.71      5.71
-	 KAlSi3O8           is reactant      1.000e+001  1.000e+001 -2.178e-006
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	Al               3.935e-007  3.935e-007
-	K                2.178e-006  2.178e-006
-	Si               6.535e-006  6.535e-006
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   8.209      Charge balance
-                                       pe  =   9.163      Adjusted to redox equilibrium
-       Specific Conductance (uS/cm, 25 oC) = 0
-                          Density (g/cm3)  =   0.99704
-                               Volume (L)  =   1.00297
-                        Activity of water  =   1.000
-                           Ionic strength  =  2.185e-006
-                       Mass of water (kg)  =  1.000e+000
-                 Total alkalinity (eq/kg)  =  3.359e-006
-                    Total carbon (mol/kg)  =  0.000e+000
-                       Total CO2 (mol/kg)  =  0.000e+000
-                      Temperature (deg C)  =  25.00
-                  Electrical balance (eq)  = -3.044e-017
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  14
-                                  Total H  = 1.110124e+002
-                                  Total O  = 5.550623e+001
-
-----------------------------Distribution of species----------------------------
-
-                                               Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
-
-   OH-            1.640e-006  1.637e-006    -5.785    -5.786    -0.001     -4.14
-   H+             6.193e-009  6.182e-009    -8.208    -8.209    -0.001      0.00
-   H2O            5.551e+001  1.000e+000     1.744    -0.000     0.000     18.07
-Al           3.935e-007
-   Al(OH)4-       3.921e-007  3.915e-007    -6.407    -6.407    -0.001     (0)  
-   Al(OH)3        1.284e-009  1.284e-009    -8.891    -8.891     0.000     (0)  
-   Al(OH)2+       5.397e-011  5.388e-011   -10.268   -10.269    -0.001     (0)  
-   AlOH+2         4.280e-014  4.250e-014   -13.369   -13.372    -0.003    -27.80
-   Al+3           2.687e-017  2.645e-017   -16.571   -16.578    -0.007    -44.54
-H(0)         2.557e-038
-   H2             1.279e-038  1.279e-038   -37.893   -37.893     0.000     28.61
-K            2.178e-006
-   K+             2.178e-006  2.175e-006    -5.662    -5.663    -0.001      8.98
-O(0)         5.099e-017
-   O2             2.550e-017  2.550e-017   -16.594   -16.594     0.000     30.40
-Si           6.535e-006
-   H4SiO4         6.383e-006  6.383e-006    -5.195    -5.195     0.000     52.08
-   H3SiO4-        1.525e-007  1.522e-007    -6.817    -6.818    -0.001     27.95
-   H2SiO4-2       1.687e-012  1.675e-012   -11.773   -11.776    -0.003     (0)  
-
-------------------------------Saturation indices-------------------------------
-
-	Phase               SI   log IAP   log K(298 K,   1 atm)
-
-	Al(OH)3(a)       -2.75      8.05   10.80  Al(OH)3
-	Chalcedony       -1.64     -5.20   -3.55  SiO2
-	Gibbsite          0.00      8.05    8.05  Al(OH)3
-	H2(g)           -34.79    -37.89   -3.10  H2
-	H2O(g)           -1.50     -0.00    1.50  H2O
-	K-feldspar       -5.86     -4.99    0.88  KAlSi3O8
-	K-mica           -1.86     11.11   12.97  KAl3Si3O10(OH)2
-	Kaolinite         0.00      5.71    5.71  Al2Si2O5(OH)4
-	O2(g)           -13.70    -16.59   -2.89  O2
-	Quartz           -1.21     -5.20   -3.98  SiO2
-	SiO2(a)          -2.48     -5.20   -2.71  SiO2
-
-
-------------------
-End of simulation.
-------------------
-
-------------------------------------
-Reading input data for simulation 4.
-------------------------------------
-
-	TITLE Simulation 6A3.--Find amount of K-feldspar dissolved to
-	                    reach K-mica saturation.
-	USE solution 1
-	EQUILIBRIUM_PHASES 1
-	        Gibbsite        0.0     0.0
-	        Kaolinite       0.0     0.0
-	        K-mica          0.0     KAlSi3O8        10.0
-	        K-feldspar      0.0     0.0
-	END
------
-TITLE
------
-
- Simulation 6A3.--Find amount of K-feldspar dissolved to
-                    reach K-mica saturation.
-
------------------------------------------
-Beginning of batch-reaction calculations.
------------------------------------------
-
-Reaction step 1.
-
-Using solution 1.	PURE WATER
-Using pure phase assemblage 1.	
-
--------------------------------Phase assemblage--------------------------------
-
-                                                      Moles in assemblage
-Phase               SI  log IAP  log K(T, P)   Initial       Final       Delta
-
-Gibbsite         -0.73     7.32      8.05   0.000e+000           0  0.000e+000
-K-feldspar       -2.54    -1.67      0.88   0.000e+000           0  0.000e+000
-K-mica           -0.00    12.97     12.97
-	 KAlSi3O8           is reactant      1.000e+001  1.000e+001 -2.010e-005
-Kaolinite        -0.00     5.71      5.71   0.000e+000  9.760e-006  9.760e-006
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	Al               5.799e-007  5.799e-007
-	K                2.010e-005  2.010e-005
-	Si               4.078e-005  4.078e-005
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   9.107      Charge balance
-                                       pe  =   8.265      Adjusted to redox equilibrium
-       Specific Conductance (uS/cm, 25 oC) = 4
-                          Density (g/cm3)  =   0.99705
-                               Volume (L)  =   1.00297
-                        Activity of water  =   1.000
-                           Ionic strength  =  2.010e-005
-                       Mass of water (kg)  =  1.000e+000
-                 Total alkalinity (eq/kg)  =  2.184e-005
-                    Total carbon (mol/kg)  =  0.000e+000
-                       Total CO2 (mol/kg)  =  0.000e+000
-                      Temperature (deg C)  =  25.00
-                  Electrical balance (eq)  =  1.180e-015
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
-                               Iterations  =  13
-                                  Total H  = 1.110124e+002
-                                  Total O  = 5.550629e+001
-
-----------------------------Distribution of species----------------------------
-
-                                               Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
-
-   OH-            1.302e-005  1.295e-005    -4.885    -4.888    -0.002     -4.13
-   H+             7.856e-010  7.815e-010    -9.105    -9.107    -0.002      0.00
-   H2O            5.551e+001  1.000e+000     1.744    -0.000     0.000     18.07
-Al           5.799e-007
-   Al(OH)4-       5.796e-007  5.766e-007    -6.237    -6.239    -0.002     (0)  
-   Al(OH)3        2.391e-010  2.391e-010    -9.621    -9.621     0.000     (0)  
-   Al(OH)2+       1.275e-012  1.268e-012   -11.895   -11.897    -0.002     (0)  
-   AlOH+2         1.291e-016  1.265e-016   -15.889   -15.898    -0.009    -27.79
-   Al+3           1.043e-020  9.949e-021   -19.982   -20.002    -0.020    -44.52
-H(0)         2.557e-038
-   H2             1.279e-038  1.279e-038   -37.893   -37.893     0.000     28.61
-K            2.010e-005
-   K+             2.010e-005  2.000e-005    -4.697    -4.699    -0.002      8.98
-O(0)         5.100e-017
-   O2             2.550e-017  2.550e-017   -16.593   -16.593     0.000     30.40
-Si           4.078e-005
-   H4SiO4         3.428e-005  3.428e-005    -4.465    -4.465     0.000     52.08
-   H3SiO4-        6.501e-006  6.468e-006    -5.187    -5.189    -0.002     27.95
-   H2SiO4-2       5.748e-010  5.629e-010    -9.240    -9.250    -0.009     (0)  
-
-------------------------------Saturation indices-------------------------------
-
-	Phase               SI   log IAP   log K(298 K,   1 atm)
-
-	Al(OH)3(a)       -3.48      7.32   10.80  Al(OH)3
-	Chalcedony       -0.91     -4.46   -3.55  SiO2
-	Gibbsite         -0.73      7.32    8.05  Al(OH)3
-	H2(g)           -34.79    -37.89   -3.10  H2
-	H2O(g)           -1.50     -0.00    1.50  H2O
-	K-feldspar       -2.54     -1.67    0.88  KAlSi3O8
-	K-mica           -0.00     12.97   12.97  KAl3Si3O10(OH)2
-	Kaolinite        -0.00      5.71    5.71  Al2Si2O5(OH)4
-	O2(g)           -13.70    -16.59   -2.89  O2
-	Quartz           -0.48     -4.46   -3.98  SiO2
-	SiO2(a)          -1.75     -4.46   -2.71  SiO2
-
-
-------------------
-End of simulation.
-------------------
-
-------------------------------------
-Reading input data for simulation 5.
-------------------------------------
-
-	TITLE Simulation 6A4.--Find amount of K-feldspar dissolved to
-	                    reach K-feldspar saturation.
-	USE solution 1
-	EQUILIBRIUM_PHASES 1
-	        Gibbsite        0.0     0.0
-	        Kaolinite       0.0     0.0
-	        K-mica          0.0     0.0
-	        K-feldspar      0.0     KAlSi3O8        10.0
-	END
------
-TITLE
------
-
- Simulation 6A4.--Find amount of K-feldspar dissolved to
-                    reach K-feldspar saturation.
-
------------------------------------------
-Beginning of batch-reaction calculations.
------------------------------------------
-
-Reaction step 1.
-
-Using solution 1.	PURE WATER
-Using pure phase assemblage 1.	
-
--------------------------------Phase assemblage--------------------------------
-
-                                                      Moles in assemblage
-Phase               SI  log IAP  log K(T, P)   Initial       Final       Delta
-
-Gibbsite         -2.00     6.05      8.05   0.000e+000           0  0.000e+000
-K-feldspar        0.00     0.88      0.88
-	 KAlSi3O8           is reactant      1.000e+001  1.000e+001 -1.909e-004
-K-mica            0.00    12.97     12.97   0.000e+000  6.362e-005  6.362e-005
-Kaolinite        -0.72     4.99      5.71   0.000e+000           0  0.000e+000
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	Al               5.973e-008  5.973e-008
-	K                1.273e-004  1.273e-004
-	Si               3.819e-004  3.819e-004
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   9.388      Charge balance
-                                       pe  =   7.984      Adjusted to redox equilibrium
-       Specific Conductance (uS/cm, 25 oC) = 14
-                          Density (g/cm3)  =   0.99707
-                               Volume (L)  =   1.00298
-                        Activity of water  =   1.000
-                           Ionic strength  =  1.273e-004
-                       Mass of water (kg)  =  1.000e+000
-                 Total alkalinity (eq/kg)  =  1.275e-004
-                    Total carbon (mol/kg)  =  0.000e+000
-                       Total CO2 (mol/kg)  =  0.000e+000
-                      Temperature (deg C)  =  25.00
-                  Electrical balance (eq)  =  1.290e-016
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
-                               Iterations  =  15
-                                  Total H  = 1.110123e+002
-                                  Total O  = 5.550698e+001
-
-----------------------------Distribution of species----------------------------
-
-                                               Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
-
-   OH-            2.506e-005  2.474e-005    -4.601    -4.607    -0.006     -4.13
-   H+             4.144e-010  4.092e-010    -9.383    -9.388    -0.006      0.00
-   H2O            5.551e+001  1.000e+000     1.744    -0.000     0.000     18.07
-Al           5.973e-008
-   Al(OH)4-       5.972e-008  5.895e-008    -7.224    -7.230    -0.006     (0)  
-   Al(OH)3        1.280e-011  1.280e-011   -10.893   -10.893     0.000     (0)  
-   Al(OH)2+       3.600e-014  3.554e-014   -13.444   -13.449    -0.006     (0)  
-   AlOH+2         1.954e-018  1.855e-018   -17.709   -17.732    -0.023    -27.77
-   Al+3           8.576e-023  7.641e-023   -22.067   -22.117    -0.050    -44.46
-H(0)         2.557e-038
-   H2             1.278e-038  1.278e-038   -37.893   -37.893     0.000     28.61
-K            1.273e-004
-   K+             1.273e-004  1.256e-004    -3.895    -3.901    -0.006      8.99
-O(0)         5.101e-017
-   O2             2.551e-017  2.551e-017   -16.593   -16.593     0.000     30.40
-Si           3.819e-004
-   H4SiO4         2.797e-004  2.797e-004    -3.553    -3.553     0.000     52.08
-   H3SiO4-        1.021e-004  1.008e-004    -3.991    -3.996    -0.006     27.95
-   H2SiO4-2       1.765e-008  1.676e-008    -7.753    -7.776    -0.023     (0)  
-
-------------------------------Saturation indices-------------------------------
-
-	Phase               SI   log IAP   log K(298 K,   1 atm)
-
-	Al(OH)3(a)       -4.75      6.05   10.80  Al(OH)3
-	Chalcedony       -0.00     -3.55   -3.55  SiO2
-	Gibbsite         -2.00      6.05    8.05  Al(OH)3
-	H2(g)           -34.79    -37.89   -3.10  H2
-	H2O(g)           -1.50     -0.00    1.50  H2O
-	K-feldspar        0.00      0.88    0.88  KAlSi3O8
-	K-mica            0.00     12.97   12.97  KAl3Si3O10(OH)2
-	Kaolinite        -0.72      4.99    5.71  Al2Si2O5(OH)4
-	O2(g)           -13.70    -16.59   -2.89  O2
-	Quartz            0.43     -3.55   -3.98  SiO2
-	SiO2(a)          -0.84     -3.55   -2.71  SiO2
-
-
-------------------
-End of simulation.
-------------------
-
-------------------------------------
-Reading input data for simulation 6.
-------------------------------------
-
-	TITLE Simulation 6A5.--Find point with kaolinite present,
-	                    but no gibbsite.
-	USE solution 1
-	EQUILIBRIUM_PHASES 1
-	        Gibbsite        0.0     KAlSi3O8        10.0
-	        Kaolinite       0.0     1.0
-	END
------
-TITLE
------
-
- Simulation 6A5.--Find point with kaolinite present,
-                    but no gibbsite.
-
------------------------------------------
-Beginning of batch-reaction calculations.
------------------------------------------
-
-Reaction step 1.
-
-Using solution 1.	PURE WATER
-Using pure phase assemblage 1.	
-
--------------------------------Phase assemblage--------------------------------
-
-                                                      Moles in assemblage
-Phase               SI  log IAP  log K(T, P)   Initial       Final       Delta
-
-Gibbsite          0.00     8.05      8.05
-	 KAlSi3O8           is reactant      1.000e+001  1.000e+001 -3.025e-006
-Kaolinite        -0.00     5.71      5.71   1.000e+000  1.000e+000  1.240e-006
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	Al               5.450e-007  5.450e-007
-	K                3.025e-006  3.025e-006
-	Si               6.594e-006  6.594e-006
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   8.351      Charge balance
-                                       pe  =   9.021      Adjusted to redox equilibrium
-       Specific Conductance (uS/cm, 25 oC) = 0
-                          Density (g/cm3)  =   0.99704
-                               Volume (L)  =   1.00297
-                        Activity of water  =   1.000
-                           Ionic strength  =  3.029e-006
-                       Mass of water (kg)  =  1.000e+000
-                 Total alkalinity (eq/kg)  =  4.660e-006
-                    Total carbon (mol/kg)  =  0.000e+000
-                       Total CO2 (mol/kg)  =  0.000e+000
-                      Temperature (deg C)  =  25.00
-                  Electrical balance (eq)  = -4.602e-016
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  12
-                                  Total H  = 1.110124e+002
-                                  Total O  = 5.550623e+001
-
-----------------------------Distribution of species----------------------------
-
-                                               Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
-
-   OH-            2.274e-006  2.269e-006    -5.643    -5.644    -0.001     -4.14
-   H+             4.469e-009  4.460e-009    -8.350    -8.351    -0.001      0.00
-   H2O            5.551e+001  1.000e+000     1.744    -0.000     0.000     18.07
-Al           5.450e-007
-   Al(OH)4-       5.437e-007  5.426e-007    -6.265    -6.266    -0.001     (0)  
-   Al(OH)3        1.284e-009  1.284e-009    -8.891    -8.891     0.000     (0)  
-   Al(OH)2+       3.895e-011  3.887e-011   -10.409   -10.410    -0.001     (0)  
-   AlOH+2         2.230e-014  2.212e-014   -13.652   -13.655    -0.004    -27.80
-   Al+3           1.012e-017  9.934e-018   -16.995   -17.003    -0.008    -44.54
-H(0)         2.557e-038
-   H2             1.279e-038  1.279e-038   -37.893   -37.893     0.000     28.61
-K            3.025e-006
-   K+             3.025e-006  3.018e-006    -5.519    -5.520    -0.001      8.98
-O(0)         5.099e-017
-   O2             2.549e-017  2.549e-017   -16.594   -16.594     0.000     30.40
-Si           6.594e-006
-   H4SiO4         6.383e-006  6.383e-006    -5.195    -5.195     0.000     52.08
-   H3SiO4-        2.114e-007  2.110e-007    -6.675    -6.676    -0.001     27.95
-   H2SiO4-2       3.244e-012  3.218e-012   -11.489   -11.492    -0.004     (0)  
-
-------------------------------Saturation indices-------------------------------
-
-	Phase               SI   log IAP   log K(298 K,   1 atm)
-
-	Al(OH)3(a)       -2.75      8.05   10.80  Al(OH)3
-	Chalcedony       -1.64     -5.20   -3.55  SiO2
-	Gibbsite          0.00      8.05    8.05  Al(OH)3
-	H2(g)           -34.79    -37.89   -3.10  H2
-	H2O(g)           -1.50     -0.00    1.50  H2O
-	K-feldspar       -5.58     -4.71    0.88  KAlSi3O8
-	K-mica           -1.58     11.39   12.97  KAl3Si3O10(OH)2
-	Kaolinite        -0.00      5.71    5.71  Al2Si2O5(OH)4
-	O2(g)           -13.70    -16.59   -2.89  O2
-	Quartz           -1.21     -5.20   -3.98  SiO2
-	SiO2(a)          -2.48     -5.20   -2.71  SiO2
-
-
-------------------
-End of simulation.
-------------------
-
-------------------------------------
-Reading input data for simulation 7.
-------------------------------------
-
-	TITLE Simulation 6A6.--Find point with K-mica present,
-	                    but no kaolinite
-	USE solution 1
-	EQUILIBRIUM_PHASES 1
-	        Kaolinite       0.0     KAlSi3O8        10.0
-	        K-mica          0.0     1.0
-	END
------
-TITLE
------
-
- Simulation 6A6.--Find point with K-mica present,
-                    but no kaolinite
-
------------------------------------------
-Beginning of batch-reaction calculations.
------------------------------------------
-
-Reaction step 1.
-
-Using solution 1.	PURE WATER
-Using pure phase assemblage 1.	
-
--------------------------------Phase assemblage--------------------------------
-
-                                                      Moles in assemblage
-Phase               SI  log IAP  log K(T, P)   Initial       Final       Delta
-
-K-mica           -0.00    12.97     12.97   1.000e+000  1.000e+000  1.083e-005
-Kaolinite        -0.00     5.71      5.71
-	 KAlSi3O8           is reactant      1.000e+001  1.000e+001 -3.281e-005
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	Al               3.235e-007  3.235e-007
-	K                2.198e-005  2.198e-005
-	Si               6.595e-005  6.595e-005
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   9.068      Charge balance
-                                       pe  =  -3.259      Adjusted to redox equilibrium
-       Specific Conductance (uS/cm, 25 oC) = 3
-                          Density (g/cm3)  =   0.99705
-                               Volume (L)  =   1.00297
-                        Activity of water  =   1.000
-                           Ionic strength  =  2.199e-005
-                       Mass of water (kg)  =  1.000e+000
-                 Total alkalinity (eq/kg)  =  2.295e-005
-                    Total carbon (mol/kg)  =  0.000e+000
-                       Total CO2 (mol/kg)  =  0.000e+000
-                      Temperature (deg C)  =  25.00
-                  Electrical balance (eq)  = -6.401e-014
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  12
-                                  Total H  = 1.110124e+002
-                                  Total O  = 5.550635e+001
-
-----------------------------Distribution of species----------------------------
-
-                                               Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
-
-   OH-            1.191e-005  1.184e-005    -4.924    -4.926    -0.002     -4.13
-   H+             8.592e-010  8.545e-010    -9.066    -9.068    -0.002      0.00
-   H2O            5.551e+001  1.000e+000     1.744    -0.000     0.000     18.07
-Al           3.235e-007
-   Al(OH)4-       3.234e-007  3.216e-007    -6.490    -6.493    -0.002     (0)  
-   Al(OH)3        1.458e-010  1.458e-010    -9.836    -9.836     0.000     (0)  
-   Al(OH)2+       8.504e-013  8.458e-013   -12.070   -12.073    -0.002     (0)  
-   AlOH+2         9.425e-017  9.222e-017   -16.026   -16.035    -0.009    -27.79
-   Al+3           8.331e-021  7.933e-021   -20.079   -20.101    -0.021    -44.52
-H(0)         3.401e-015
-   H2             1.701e-015  1.701e-015   -14.769   -14.769     0.000     28.61
-K            2.198e-005
-   K+             2.198e-005  2.186e-005    -4.658    -4.660    -0.002      8.98
-O(0)         0.000e+000
-   O2             0.000e+000  0.000e+000   -62.841   -62.841     0.000     30.40
-Si           6.595e-005
-   H4SiO4         5.620e-005  5.620e-005    -4.250    -4.250     0.000     52.08
-   H3SiO4-        9.751e-006  9.697e-006    -5.011    -5.013    -0.002     27.95
-   H2SiO4-2       7.890e-010  7.719e-010    -9.103    -9.112    -0.009     (0)  
-
-------------------------------Saturation indices-------------------------------
-
-	Phase               SI   log IAP   log K(298 K,   1 atm)
-
-	Al(OH)3(a)       -3.70      7.10   10.80  Al(OH)3
-	Chalcedony       -0.70     -4.25   -3.55  SiO2
-	Gibbsite         -0.94      7.10    8.05  Al(OH)3
-	H2(g)           -11.67    -14.77   -3.10  H2
-	H2O(g)           -1.50     -0.00    1.50  H2O
-	K-feldspar       -2.11     -1.24    0.88  KAlSi3O8
-	K-mica           -0.00     12.97   12.97  KAl3Si3O10(OH)2
-	Kaolinite        -0.00      5.71    5.71  Al2Si2O5(OH)4
-	O2(g)           -59.95    -62.84   -2.89  O2
-	Quartz           -0.27     -4.25   -3.98  SiO2
-	SiO2(a)          -1.54     -4.25   -2.71  SiO2
-
-
-------------------
-End of simulation.
-------------------
-
-------------------------------------
-Reading input data for simulation 8.
-------------------------------------
-
-	TITLE Simulation 6B.--Path between phase boundaries.
-	USE solution 1
-	EQUILIBRIUM_PHASES 1
-	        Kaolinite       0.0     0.0
-	        Gibbsite        0.0     0.0
-	        K-mica          0.0     0.0
-	        K-feldspar      0.0     0.0
-	REACTION 1
-	        K-feldspar      1.0
-	        0.04 0.08 0.16 0.32 0.64 1.0 2.0 4.0
-	        8.0 16.0 32.0 64.0 100 200 umol
-	USER_GRAPH
-	        -headings 6B--Increments
-	  10 PLOT_XY LA("H4SiO4"),(LA("K+")-LA("H+")), color = Blue, line_w = 0,   		symbol = XCross, symbol_size = 7
-	END
------
-TITLE
------
-
- Simulation 6B.--Path between phase boundaries.
-
------------------------------------------
-Beginning of batch-reaction calculations.
------------------------------------------
-
-Reaction step 1.
-
-Using solution 1.	PURE WATER
-Using pure phase assemblage 1.	
-Using reaction 1.	
-
-Reaction 1.	
-
-	 4.000e-008 moles of the following reaction have been added:
-
-	                 Relative
-	Reactant            moles
-
-	K-feldspar           1.00000
-
-	                 Relative
-	Element             moles
-	Al                   1.00000
-	K                    1.00000
-	O                    8.00000
-	Si                   3.00000
-
--------------------------------Phase assemblage--------------------------------
-
-                                                      Moles in assemblage
-Phase               SI  log IAP  log K(T, P)   Initial       Final       Delta
-
-Gibbsite          0.00     8.05      8.05   0.000e+000  1.200e-008  1.200e-008
-K-feldspar      -13.96   -13.08      0.88   0.000e+000           0  0.000e+000
-K-mica           -9.96     3.01     12.97   0.000e+000           0  0.000e+000
-Kaolinite        -3.45     2.25      5.71   0.000e+000           0  0.000e+000
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	Al               2.800e-008  2.800e-008
-	K                4.000e-008  4.000e-008
-	Si               1.200e-007  1.200e-007
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   7.029      Charge balance
-                                       pe  =  -1.250      Adjusted to redox equilibrium
-       Specific Conductance (uS/cm, 25 oC) = 0
-                          Density (g/cm3)  =   0.99704
-                               Volume (L)  =   1.00297
-                        Activity of water  =   1.000
-                           Ionic strength  =  1.344e-007
-                       Mass of water (kg)  =  1.000e+000
-                 Total alkalinity (eq/kg)  =  1.240e-007
-                    Total carbon (mol/kg)  =  0.000e+000
-                       Total CO2 (mol/kg)  =  0.000e+000
-                      Temperature (deg C)  =  25.00
-                  Electrical balance (eq)  = -3.040e-017
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  10
-                                  Total H  = 1.110124e+002
-                                  Total O  = 5.550622e+001
-
-----------------------------Distribution of species----------------------------
-
-                                               Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
-
-   OH-            1.083e-007  1.082e-007    -6.965    -6.966    -0.000     -4.14
-   H+             9.354e-008  9.350e-008    -7.029    -7.029    -0.000      0.00
-   H2O            5.551e+001  1.000e+000     1.744    -0.000     0.000     18.07
-Al           2.800e-008
-   Al(OH)4-       2.589e-008  2.588e-008    -7.587    -7.587    -0.000     (0)  
-   Al(OH)3        1.284e-009  1.284e-009    -8.891    -8.891     0.000     (0)  
-   Al(OH)2+       8.152e-010  8.149e-010    -9.089    -9.089    -0.000     (0)  
-   AlOH+2         9.738e-012  9.722e-012   -11.012   -11.012    -0.001    -27.81
-   Al+3           9.187e-014  9.151e-014   -13.037   -13.039    -0.002    -44.55
-H(0)         3.920e-015
-   H2             1.960e-015  1.960e-015   -14.708   -14.708     0.000     28.61
-K            4.000e-008
-   K+             4.000e-008  3.998e-008    -7.398    -7.398    -0.000      8.98
-O(0)         0.000e+000
-   O2             0.000e+000  0.000e+000   -62.965   -62.965     0.000     30.40
-Si           1.200e-007
-   H4SiO4         1.198e-007  1.198e-007    -6.922    -6.922     0.000     52.08
-   H3SiO4-        1.890e-010  1.889e-010    -9.723    -9.724    -0.000     27.94
-   H2SiO4-2       1.377e-016  1.374e-016   -15.861   -15.862    -0.001     (0)  
-
-------------------------------Saturation indices-------------------------------
-
-	Phase               SI   log IAP   log K(298 K,   1 atm)
-
-	Al(OH)3(a)       -2.75      8.05   10.80  Al(OH)3
-	Chalcedony       -3.37     -6.92   -3.55  SiO2
-	Gibbsite          0.00      8.05    8.05  Al(OH)3
-	H2(g)           -11.61    -14.71   -3.10  H2
-	H2O(g)           -1.50     -0.00    1.50  H2O
-	K-feldspar      -13.96    -13.08    0.88  KAlSi3O8
-	K-mica           -9.96      3.01   12.97  KAl3Si3O10(OH)2
-	Kaolinite        -3.45      2.25    5.71  Al2Si2O5(OH)4
-	O2(g)           -60.07    -62.96   -2.89  O2
-	Quartz           -2.94     -6.92   -3.98  SiO2
-	SiO2(a)          -4.21     -6.92   -2.71  SiO2
-
-
-Reaction step 2.
-
-Using solution 1.	PURE WATER
-Using pure phase assemblage 1.	
-Using reaction 1.	
-
-Reaction 1.	
-
-	 8.000e-008 moles of the following reaction have been added:
-
-	                 Relative
-	Reactant            moles
-
-	K-feldspar           1.00000
-
-	                 Relative
-	Element             moles
-	Al                   1.00000
-	K                    1.00000
-	O                    8.00000
-	Si                   3.00000
-
--------------------------------Phase assemblage--------------------------------
-
-                                                      Moles in assemblage
-Phase               SI  log IAP  log K(T, P)   Initial       Final       Delta
-
-Gibbsite          0.00     8.05      8.05   0.000e+000  4.731e-008  4.731e-008
-K-feldspar      -12.68   -11.81      0.88   0.000e+000           0  0.000e+000
-K-mica           -8.68     4.29     12.97   0.000e+000           0  0.000e+000
-Kaolinite        -2.85     2.86      5.71   0.000e+000           0  0.000e+000
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	Al               3.269e-008  3.269e-008
-	K                8.000e-008  8.000e-008
-	Si               2.400e-007  2.400e-007
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   7.103      Charge balance
-                                       pe  =  10.720      Adjusted to redox equilibrium
-       Specific Conductance (uS/cm, 25 oC) = 0
-                          Density (g/cm3)  =   0.99704
-                               Volume (L)  =   1.00297
-                        Activity of water  =   1.000
-                           Ionic strength  =  1.596e-007
-                       Mass of water (kg)  =  1.000e+000
-                 Total alkalinity (eq/kg)  =  1.781e-007
-                    Total carbon (mol/kg)  =  0.000e+000
-                       Total CO2 (mol/kg)  =  0.000e+000
-                      Temperature (deg C)  =  25.00
-                  Electrical balance (eq)  = -3.040e-017
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  10
-                                  Total H  = 1.110124e+002
-                                  Total O  = 5.550622e+001
-
-----------------------------Distribution of species----------------------------
-
-                                               Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
-
-   OH-            1.284e-007  1.284e-007    -6.891    -6.892    -0.000     -4.14
-   H+             7.888e-008  7.885e-008    -7.103    -7.103    -0.000      0.00
-   H2O            5.551e+001  1.000e+000     1.744    -0.000     0.000     18.07
-Al           3.269e-008
-   Al(OH)4-       3.071e-008  3.069e-008    -7.513    -7.513    -0.000     (0)  
-   Al(OH)3        1.284e-009  1.284e-009    -8.891    -8.891     0.000     (0)  
-   Al(OH)2+       6.875e-010  6.872e-010    -9.163    -9.163    -0.000     (0)  
-   AlOH+2         6.926e-012  6.913e-012   -11.160   -11.160    -0.001    -27.81
-   Al+3           5.511e-014  5.487e-014   -13.259   -13.261    -0.002    -44.55
-H(0)         3.203e-039
-   H2             1.602e-039  1.602e-039   -38.795   -38.795     0.000     28.61
-K            8.000e-008
-   K+             8.000e-008  7.996e-008    -7.097    -7.097    -0.000      8.98
-O(0)         3.251e-015
-   O2             1.625e-015  1.625e-015   -14.789   -14.789     0.000     30.40
-Si           2.400e-007
-   H4SiO4         2.396e-007  2.396e-007    -6.621    -6.621     0.000     52.08
-   H3SiO4-        4.482e-010  4.480e-010    -9.349    -9.349    -0.000     27.94
-   H2SiO4-2       3.872e-016  3.865e-016   -15.412   -15.413    -0.001     (0)  
-
-------------------------------Saturation indices-------------------------------
-
-	Phase               SI   log IAP   log K(298 K,   1 atm)
-
-	Al(OH)3(a)       -2.75      8.05   10.80  Al(OH)3
-	Chalcedony       -3.07     -6.62   -3.55  SiO2
-	Gibbsite          0.00      8.05    8.05  Al(OH)3
-	H2(g)           -35.69    -38.80   -3.10  H2
-	H2O(g)           -1.50     -0.00    1.50  H2O
-	K-feldspar      -12.68    -11.81    0.88  KAlSi3O8
-	K-mica           -8.68      4.29   12.97  KAl3Si3O10(OH)2
-	Kaolinite        -2.85      2.86    5.71  Al2Si2O5(OH)4
-	O2(g)           -11.90    -14.79   -2.89  O2
-	Quartz           -2.64     -6.62   -3.98  SiO2
-	SiO2(a)          -3.91     -6.62   -2.71  SiO2
-
-
-Reaction step 3.
-
-Using solution 1.	PURE WATER
-Using pure phase assemblage 1.	
-Using reaction 1.	
-
-Reaction 1.	
-
-	 1.600e-007 moles of the following reaction have been added:
-
-	                 Relative
-	Reactant            moles
-
-	K-feldspar           1.00000
-
-	                 Relative
-	Element             moles
-	Al                   1.00000
-	K                    1.00000
-	O                    8.00000
-	Si                   3.00000
-
--------------------------------Phase assemblage--------------------------------
-
-                                                      Moles in assemblage
-Phase               SI  log IAP  log K(T, P)   Initial       Final       Delta
-
-Gibbsite         -0.00     8.05      8.05   0.000e+000  1.163e-007  1.163e-007
-K-feldspar      -11.34   -10.47      0.88   0.000e+000           0  0.000e+000
-K-mica           -7.34     5.63     12.97   0.000e+000           0  0.000e+000
-Kaolinite        -2.25     3.46      5.71   0.000e+000           0  0.000e+000
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	Al               4.369e-008  4.369e-008
-	K                1.600e-007  1.600e-007
-	Si               4.800e-007  4.800e-007
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   7.238      Charge balance
-                                       pe  =  -1.232      Adjusted to redox equilibrium
-       Specific Conductance (uS/cm, 25 oC) = 0
-                          Density (g/cm3)  =   0.99704
-                               Volume (L)  =   1.00297
-                        Activity of water  =   1.000
-                           Ionic strength  =  2.183e-007
-                       Mass of water (kg)  =  1.000e+000
-                 Total alkalinity (eq/kg)  =  2.911e-007
-                    Total carbon (mol/kg)  =  0.000e+000
-                       Total CO2 (mol/kg)  =  0.000e+000
-                      Temperature (deg C)  =  25.00
-                  Electrical balance (eq)  = -2.121e-015
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =   9
-                                  Total H  = 1.110124e+002
-                                  Total O  = 5.550622e+001
-
-----------------------------Distribution of species----------------------------
-
-                                               Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
-
-   OH-            1.752e-007  1.751e-007    -6.756    -6.757    -0.000     -4.14
-   H+             5.783e-008  5.780e-008    -7.238    -7.238    -0.000      0.00
-   H2O            5.551e+001  1.000e+000     1.744    -0.000     0.000     18.07
-Al           4.369e-008
-   Al(OH)4-       4.190e-008  4.187e-008    -7.378    -7.378    -0.000     (0)  
-   Al(OH)3        1.284e-009  1.284e-009    -8.891    -8.891     0.000     (0)  
-   Al(OH)2+       5.040e-010  5.037e-010    -9.298    -9.298    -0.000     (0)  
-   AlOH+2         3.723e-012  3.714e-012   -11.429   -11.430    -0.001    -27.81
-   Al+3           2.172e-014  2.161e-014   -13.663   -13.665    -0.002    -44.55
-H(0)         1.378e-015
-   H2             6.889e-016  6.889e-016   -15.162   -15.162     0.000     28.61
-K            1.600e-007
-   K+             1.600e-007  1.599e-007    -6.796    -6.796    -0.000      8.98
-O(0)         0.000e+000
-   O2             0.000e+000  0.000e+000   -62.056   -62.056     0.000     30.40
-Si           4.800e-007
-   H4SiO4         4.788e-007  4.788e-007    -6.320    -6.320     0.000     52.08
-   H3SiO4-        1.222e-009  1.221e-009    -8.913    -8.913    -0.000     27.94
-   H2SiO4-2       1.441e-015  1.438e-015   -14.841   -14.842    -0.001     (0)  
-
-------------------------------Saturation indices-------------------------------
-
-	Phase               SI   log IAP   log K(298 K,   1 atm)
-
-	Al(OH)3(a)       -2.75      8.05   10.80  Al(OH)3
-	Chalcedony       -2.77     -6.32   -3.55  SiO2
-	Gibbsite         -0.00      8.05    8.05  Al(OH)3
-	H2(g)           -12.06    -15.16   -3.10  H2
-	H2O(g)           -1.50     -0.00    1.50  H2O
-	K-feldspar      -11.34    -10.47    0.88  KAlSi3O8
-	K-mica           -7.34      5.63   12.97  KAl3Si3O10(OH)2
-	Kaolinite        -2.25      3.46    5.71  Al2Si2O5(OH)4
-	O2(g)           -59.16    -62.06   -2.89  O2
-	Quartz           -2.34     -6.32   -3.98  SiO2
-	SiO2(a)          -3.61     -6.32   -2.71  SiO2
-
-
-Reaction step 4.
-
-Using solution 1.	PURE WATER
-Using pure phase assemblage 1.	
-Using reaction 1.	
-
-Reaction 1.	
-
-	 3.200e-007 moles of the following reaction have been added:
-
-	                 Relative
-	Reactant            moles
-
-	K-feldspar           1.00000
-
-	                 Relative
-	Element             moles
-	Al                   1.00000
-	K                    1.00000
-	O                    8.00000
-	Si                   3.00000
-
--------------------------------Phase assemblage--------------------------------
-
-                                                      Moles in assemblage
-Phase               SI  log IAP  log K(T, P)   Initial       Final       Delta
-
-Gibbsite         -0.00     8.05      8.05   0.000e+000  2.505e-007  2.505e-007
-K-feldspar       -9.93    -9.06      0.88   0.000e+000           0  0.000e+000
-K-mica           -5.93     7.04     12.97   0.000e+000           0  0.000e+000
-Kaolinite        -1.65     4.06      5.71   0.000e+000           0  0.000e+000
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	Al               6.953e-008  6.953e-008
-	K                3.200e-007  3.200e-007
-	Si               9.600e-007  9.600e-007
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   7.448      Charge balance
-                                       pe  =  -1.590      Adjusted to redox equilibrium
-       Specific Conductance (uS/cm, 25 oC) = 0
-                          Density (g/cm3)  =   0.99704
-                               Volume (L)  =   1.00297
-                        Activity of water  =   1.000
-                           Ionic strength  =  3.560e-007
-                       Mass of water (kg)  =  1.000e+000
-                 Total alkalinity (eq/kg)  =  5.286e-007
-                    Total carbon (mol/kg)  =  0.000e+000
-                       Total CO2 (mol/kg)  =  0.000e+000
-                      Temperature (deg C)  =  25.00
-                  Electrical balance (eq)  = -3.042e-017
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  10
-                                  Total H  = 1.110124e+002
-                                  Total O  = 5.550622e+001
-
-----------------------------Distribution of species----------------------------
-
-                                               Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
-
-   OH-            2.841e-007  2.839e-007    -6.547    -6.547    -0.000     -4.14
-   H+             3.568e-008  3.565e-008    -7.448    -7.448    -0.000      0.00
-   H2O            5.551e+001  1.000e+000     1.744    -0.000     0.000     18.07
-Al           6.953e-008
-   Al(OH)4-       6.793e-008  6.788e-008    -7.168    -7.168    -0.000     (0)  
-   Al(OH)3        1.284e-009  1.284e-009    -8.891    -8.891     0.000     (0)  
-   Al(OH)2+       3.109e-010  3.107e-010    -9.507    -9.508    -0.000     (0)  
-   AlOH+2         1.417e-012  1.413e-012   -11.849   -11.850    -0.001    -27.81
-   Al+3           5.105e-015  5.073e-015   -14.292   -14.295    -0.003    -44.55
-H(0)         2.725e-015
-   H2             1.363e-015  1.363e-015   -14.866   -14.866     0.000     28.61
-K            3.200e-007
-   K+             3.200e-007  3.198e-007    -6.495    -6.495    -0.000      8.98
-O(0)         0.000e+000
-   O2             0.000e+000  0.000e+000   -62.649   -62.649     0.000     30.40
-Si           9.600e-007
-   H4SiO4         9.560e-007  9.560e-007    -6.020    -6.020     0.000     52.08
-   H3SiO4-        3.957e-009  3.954e-009    -8.403    -8.403    -0.000     27.94
-   H2SiO4-2       7.565e-015  7.544e-015   -14.121   -14.122    -0.001     (0)  
-
-------------------------------Saturation indices-------------------------------
-
-	Phase               SI   log IAP   log K(298 K,   1 atm)
-
-	Al(OH)3(a)       -2.75      8.05   10.80  Al(OH)3
-	Chalcedony       -2.47     -6.02   -3.55  SiO2
-	Gibbsite         -0.00      8.05    8.05  Al(OH)3
-	H2(g)           -11.76    -14.87   -3.10  H2
-	H2O(g)           -1.50     -0.00    1.50  H2O
-	K-feldspar       -9.93     -9.06    0.88  KAlSi3O8
-	K-mica           -5.93      7.04   12.97  KAl3Si3O10(OH)2
-	Kaolinite        -1.65      4.06    5.71  Al2Si2O5(OH)4
-	O2(g)           -59.76    -62.65   -2.89  O2
-	Quartz           -2.04     -6.02   -3.98  SiO2
-	SiO2(a)          -3.31     -6.02   -2.71  SiO2
-
-
-Reaction step 5.
-
-Using solution 1.	PURE WATER
-Using pure phase assemblage 1.	
-Using reaction 1.	
-
-Reaction 1.	
-
-	 6.400e-007 moles of the following reaction have been added:
-
-	                 Relative
-	Reactant            moles
-
-	K-feldspar           1.00000
-
-	                 Relative
-	Element             moles
-	Al                   1.00000
-	K                    1.00000
-	O                    8.00000
-	Si                   3.00000
-
--------------------------------Phase assemblage--------------------------------
-
-                                                      Moles in assemblage
-Phase               SI  log IAP  log K(T, P)   Initial       Final       Delta
-
-Gibbsite          0.00     8.05      8.05   0.000e+000  5.140e-007  5.140e-007
-K-feldspar       -8.47    -7.59      0.88   0.000e+000           0  0.000e+000
-K-mica           -4.47     8.50     12.97   0.000e+000           0  0.000e+000
-Kaolinite        -1.05     4.66      5.71   0.000e+000           0  0.000e+000
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	Al               1.260e-007  1.260e-007
-	K                6.400e-007  6.400e-007
-	Si               1.920e-006  1.920e-006
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   7.711      Charge balance
-                                       pe  =  -2.002      Adjusted to redox equilibrium
-       Specific Conductance (uS/cm, 25 oC) = 0
-                          Density (g/cm3)  =   0.99704
-                               Volume (L)  =   1.00297
-                        Activity of water  =   1.000
-                           Ionic strength  =  6.596e-007
-                       Mass of water (kg)  =  1.000e+000
-                 Total alkalinity (eq/kg)  =  1.018e-006
-                    Total carbon (mol/kg)  =  0.000e+000
-                       Total CO2 (mol/kg)  =  0.000e+000
-                      Temperature (deg C)  =  25.00
-                  Electrical balance (eq)  = -1.374e-016
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  10
-                                  Total H  = 1.110124e+002
-                                  Total O  = 5.550622e+001
-
-----------------------------Distribution of species----------------------------
-
-                                               Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
-
-   OH-            5.207e-007  5.202e-007    -6.283    -6.284    -0.000     -4.14
-   H+             1.948e-008  1.946e-008    -7.711    -7.711    -0.000      0.00
-   H2O            5.551e+001  1.000e+000     1.744    -0.000     0.000     18.07
-Al           1.260e-007
-   Al(OH)4-       1.245e-007  1.244e-007    -6.905    -6.905    -0.000     (0)  
-   Al(OH)3        1.284e-009  1.284e-009    -8.891    -8.891     0.000     (0)  
-   Al(OH)2+       1.697e-010  1.696e-010    -9.770    -9.771    -0.000     (0)  
-   AlOH+2         4.226e-013  4.210e-013   -12.374   -12.376    -0.002    -27.81
-   Al+3           8.317e-016  8.246e-016   -15.080   -15.084    -0.004    -44.55
-H(0)         5.420e-015
-   H2             2.710e-015  2.710e-015   -14.567   -14.567     0.000     28.61
-K            6.400e-007
-   K+             6.400e-007  6.394e-007    -6.194    -6.194    -0.000      8.98
-O(0)         0.000e+000
-   O2             0.000e+000  0.000e+000   -63.246   -63.246     0.000     30.40
-Si           1.920e-006
-   H4SiO4         1.906e-006  1.906e-006    -5.720    -5.720     0.000     52.08
-   H3SiO4-        1.445e-008  1.444e-008    -7.840    -7.840    -0.000     27.94
-   H2SiO4-2       5.068e-014  5.048e-014   -13.295   -13.297    -0.002     (0)  
-
-------------------------------Saturation indices-------------------------------
-
-	Phase               SI   log IAP   log K(298 K,   1 atm)
-
-	Al(OH)3(a)       -2.75      8.05   10.80  Al(OH)3
-	Chalcedony       -2.17     -5.72   -3.55  SiO2
-	Gibbsite          0.00      8.05    8.05  Al(OH)3
-	H2(g)           -11.47    -14.57   -3.10  H2
-	H2O(g)           -1.50     -0.00    1.50  H2O
-	K-feldspar       -8.47     -7.59    0.88  KAlSi3O8
-	K-mica           -4.47      8.50   12.97  KAl3Si3O10(OH)2
-	Kaolinite        -1.05      4.66    5.71  Al2Si2O5(OH)4
-	O2(g)           -60.35    -63.25   -2.89  O2
-	Quartz           -1.74     -5.72   -3.98  SiO2
-	SiO2(a)          -3.01     -5.72   -2.71  SiO2
-
-
-Reaction step 6.
-
-Using solution 1.	PURE WATER
-Using pure phase assemblage 1.	
-Using reaction 1.	
-
-Reaction 1.	
-
-	 1.000e-006 moles of the following reaction have been added:
-
-	                 Relative
-	Reactant            moles
-
-	K-feldspar           1.00000
-
-	                 Relative
-	Element             moles
-	Al                   1.00000
-	K                    1.00000
-	O                    8.00000
-	Si                   3.00000
-
--------------------------------Phase assemblage--------------------------------
-
-                                                      Moles in assemblage
-Phase               SI  log IAP  log K(T, P)   Initial       Final       Delta
-
-Gibbsite          0.00     8.05      8.05   0.000e+000  8.097e-007  8.097e-007
-K-feldspar       -7.52    -6.64      0.88   0.000e+000           0  0.000e+000
-K-mica           -3.52     9.45     12.97   0.000e+000           0  0.000e+000
-Kaolinite        -0.67     5.04      5.71   0.000e+000           0  0.000e+000
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	Al               1.903e-007  1.903e-007
-	K                1.000e-006  1.000e-006
-	Si               3.000e-006  3.000e-006
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   7.892      Charge balance
-                                       pe  =   9.814      Adjusted to redox equilibrium
-       Specific Conductance (uS/cm, 25 oC) = 0
-                          Density (g/cm3)  =   0.99704
-                               Volume (L)  =   1.00297
-                        Activity of water  =   1.000
-                           Ionic strength  =  1.013e-006
-                       Mass of water (kg)  =  1.000e+000
-                 Total alkalinity (eq/kg)  =  1.571e-006
-                    Total carbon (mol/kg)  =  0.000e+000
-                       Total CO2 (mol/kg)  =  0.000e+000
-                      Temperature (deg C)  =  25.00
-                  Electrical balance (eq)  = -4.791e-015
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  10
-                                  Total H  = 1.110124e+002
-                                  Total O  = 5.550622e+001
-
-----------------------------Distribution of species----------------------------
-
-                                               Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
-
-   OH-            7.899e-007  7.890e-007    -6.102    -6.103    -0.001     -4.14
-   H+             1.284e-008  1.283e-008    -7.891    -7.892    -0.001      0.00
-   H2O            5.551e+001  1.000e+000     1.744    -0.000     0.000     18.07
-Al           1.903e-007
-   Al(OH)4-       1.889e-007  1.887e-007    -6.724    -6.724    -0.001     (0)  
-   Al(OH)3        1.284e-009  1.284e-009    -8.891    -8.891     0.000     (0)  
-   Al(OH)2+       1.119e-010  1.118e-010    -9.951    -9.952    -0.001     (0)  
-   AlOH+2         1.839e-013  1.830e-013   -12.736   -12.738    -0.002    -27.81
-   Al+3           2.388e-016  2.363e-016   -15.622   -15.626    -0.005    -44.55
-H(0)         5.499e-039
-   H2             2.749e-039  2.749e-039   -38.561   -38.561     0.000     28.61
-K            1.000e-006
-   K+             1.000e-006  9.988e-007    -6.000    -6.001    -0.001      8.98
-O(0)         1.103e-015
-   O2             5.515e-016  5.515e-016   -15.258   -15.258     0.000     30.40
-Si           3.000e-006
-   H4SiO4         2.966e-006  2.966e-006    -5.528    -5.528     0.000     52.08
-   H3SiO4-        3.413e-008  3.409e-008    -7.467    -7.467    -0.001     27.94
-   H2SiO4-2       1.816e-013  1.808e-013   -12.741   -12.743    -0.002     (0)  
-
-------------------------------Saturation indices-------------------------------
-
-	Phase               SI   log IAP   log K(298 K,   1 atm)
-
-	Al(OH)3(a)       -2.75      8.05   10.80  Al(OH)3
-	Chalcedony       -1.98     -5.53   -3.55  SiO2
-	Gibbsite          0.00      8.05    8.05  Al(OH)3
-	H2(g)           -35.46    -38.56   -3.10  H2
-	H2O(g)           -1.50     -0.00    1.50  H2O
-	K-feldspar       -7.52     -6.64    0.88  KAlSi3O8
-	K-mica           -3.52      9.45   12.97  KAl3Si3O10(OH)2
-	Kaolinite        -0.67      5.04    5.71  Al2Si2O5(OH)4
-	O2(g)           -12.37    -15.26   -2.89  O2
-	Quartz           -1.55     -5.53   -3.98  SiO2
-	SiO2(a)          -2.82     -5.53   -2.71  SiO2
-
-
-Reaction step 7.
-
-Using solution 1.	PURE WATER
-Using pure phase assemblage 1.	
-Using reaction 1.	
-
-Reaction 1.	
-
-	 2.000e-006 moles of the following reaction have been added:
-
-	                 Relative
-	Reactant            moles
-
-	K-feldspar           1.00000
-
-	                 Relative
-	Element             moles
-	Al                   1.00000
-	K                    1.00000
-	O                    8.00000
-	Si                   3.00000
-
--------------------------------Phase assemblage--------------------------------
-
-                                                      Moles in assemblage
-Phase               SI  log IAP  log K(T, P)   Initial       Final       Delta
-
-Gibbsite         -0.00     8.05      8.05   0.000e+000  1.636e-006  1.636e-006
-K-feldspar       -6.05    -5.17      0.88   0.000e+000           0  0.000e+000
-K-mica           -2.04    10.93     12.97   0.000e+000           0  0.000e+000
-Kaolinite        -0.07     5.64      5.71   0.000e+000           0  0.000e+000
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	Al               3.636e-007  3.636e-007
-	K                2.000e-006  2.000e-006
-	Si               6.000e-006  6.000e-006
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   8.174      Charge balance
-                                       pe  =   9.607      Adjusted to redox equilibrium
-       Specific Conductance (uS/cm, 25 oC) = 0
-                          Density (g/cm3)  =   0.99704
-                               Volume (L)  =   1.00297
-                        Activity of water  =   1.000
-                           Ionic strength  =  2.007e-006
-                       Mass of water (kg)  =  1.000e+000
-                 Total alkalinity (eq/kg)  =  3.091e-006
-                    Total carbon (mol/kg)  =  0.000e+000
-                       Total CO2 (mol/kg)  =  0.000e+000
-                      Temperature (deg C)  =  25.00
-                  Electrical balance (eq)  = -1.567e-016
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  11
-                                  Total H  = 1.110124e+002
-                                  Total O  = 5.550623e+001
-
-----------------------------Distribution of species----------------------------
-
-                                               Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
-
-   OH-            1.515e-006  1.512e-006    -5.820    -5.820    -0.001     -4.14
-   H+             6.703e-009  6.692e-009    -8.174    -8.174    -0.001      0.00
-   H2O            5.551e+001  1.000e+000     1.744    -0.000     0.000     18.07
-Al           3.636e-007
-   Al(OH)4-       3.622e-007  3.616e-007    -6.441    -6.442    -0.001     (0)  
-   Al(OH)3        1.284e-009  1.284e-009    -8.891    -8.891     0.000     (0)  
-   Al(OH)2+       5.842e-011  5.832e-011   -10.233   -10.234    -0.001     (0)  
-   AlOH+2         5.013e-014  4.980e-014   -13.300   -13.303    -0.003    -27.80
-   Al+3           3.406e-017  3.355e-017   -16.468   -16.474    -0.006    -44.54
-H(0)         3.875e-039
-   H2             1.937e-039  1.937e-039   -38.713   -38.713     0.000     28.61
-K            2.000e-006
-   K+             2.000e-006  1.997e-006    -5.699    -5.700    -0.001      8.98
-O(0)         2.221e-015
-   O2             1.111e-015  1.111e-015   -14.954   -14.954     0.000     30.40
-Si           6.000e-006
-   H4SiO4         5.870e-006  5.870e-006    -5.231    -5.231     0.000     52.08
-   H3SiO4-        1.296e-007  1.293e-007    -6.888    -6.888    -0.001     27.95
-   H2SiO4-2       1.323e-012  1.315e-012   -11.878   -11.881    -0.003     (0)  
-
-------------------------------Saturation indices-------------------------------
-
-	Phase               SI   log IAP   log K(298 K,   1 atm)
-
-	Al(OH)3(a)       -2.75      8.05   10.80  Al(OH)3
-	Chalcedony       -1.68     -5.23   -3.55  SiO2
-	Gibbsite         -0.00      8.05    8.05  Al(OH)3
-	H2(g)           -35.61    -38.71   -3.10  H2
-	H2O(g)           -1.50     -0.00    1.50  H2O
-	K-feldspar       -6.05     -5.17    0.88  KAlSi3O8
-	K-mica           -2.04     10.93   12.97  KAl3Si3O10(OH)2
-	Kaolinite        -0.07      5.64    5.71  Al2Si2O5(OH)4
-	O2(g)           -12.06    -14.95   -2.89  O2
-	Quartz           -1.25     -5.23   -3.98  SiO2
-	SiO2(a)          -2.52     -5.23   -2.71  SiO2
-
-
-Reaction step 8.
-
-Using solution 1.	PURE WATER
-Using pure phase assemblage 1.	
-Using reaction 1.	
-
-Reaction 1.	
-
-	 4.000e-006 moles of the following reaction have been added:
-
-	                 Relative
-	Reactant            moles
-
-	K-feldspar           1.00000
-
-	                 Relative
-	Element             moles
-	Al                   1.00000
-	K                    1.00000
-	O                    8.00000
-	Si                   3.00000
-
--------------------------------Phase assemblage--------------------------------
-
-                                                      Moles in assemblage
-Phase               SI  log IAP  log K(T, P)   Initial       Final       Delta
-
-Gibbsite         -0.11     7.94      8.05   0.000e+000           0  0.000e+000
-K-feldspar       -5.11    -4.24      0.88   0.000e+000           0  0.000e+000
-K-mica           -1.33    11.64     12.97   0.000e+000           0  0.000e+000
-Kaolinite        -0.00     5.71      5.71   0.000e+000  1.714e-006  1.714e-006
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	Al               5.714e-007  5.714e-007
-	K                4.000e-006  4.000e-006
-	Si               8.571e-006  8.571e-006
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   8.480      Charge balance
-                                       pe  =  -2.767      Adjusted to redox equilibrium
-       Specific Conductance (uS/cm, 25 oC) = 0
-                          Density (g/cm3)  =   0.99704
-                               Volume (L)  =   1.00297
-                        Activity of water  =   1.000
-                           Ionic strength  =  4.003e-006
-                       Mass of water (kg)  =  1.000e+000
-                 Total alkalinity (eq/kg)  =  5.714e-006
-                    Total carbon (mol/kg)  =  0.000e+000
-                       Total CO2 (mol/kg)  =  0.000e+000
-                      Temperature (deg C)  =  25.00
-                  Electrical balance (eq)  = -2.400e-014
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  11
-                                  Total H  = 1.110124e+002
-                                  Total O  = 5.550623e+001
-
-----------------------------Distribution of species----------------------------
-
-                                               Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
-
-   OH-            3.066e-006  3.059e-006    -5.513    -5.514    -0.001     -4.14
-   H+             3.316e-009  3.309e-009    -8.479    -8.480    -0.001      0.00
-   H2O            5.551e+001  1.000e+000     1.744    -0.000     0.000     18.07
-Al           5.714e-007
-   Al(OH)4-       5.704e-007  5.690e-007    -6.244    -6.245    -0.001     (0)  
-   Al(OH)3        9.989e-010  9.989e-010    -9.000    -9.000     0.000     (0)  
-   Al(OH)2+       2.248e-011  2.243e-011   -10.648   -10.649    -0.001     (0)  
-   AlOH+2         9.558e-015  9.469e-015   -14.020   -14.024    -0.004    -27.80
-   Al+3           3.221e-018  3.154e-018   -17.492   -17.501    -0.009    -44.54
-H(0)         5.295e-015
-   H2             2.648e-015  2.648e-015   -14.577   -14.577     0.000     28.61
-K            4.000e-006
-   K+             4.000e-006  3.991e-006    -5.398    -5.399    -0.001      8.98
-O(0)         0.000e+000
-   O2             0.000e+000  0.000e+000   -63.226   -63.226     0.000     30.40
-Si           8.571e-006
-   H4SiO4         8.205e-006  8.205e-006    -5.086    -5.086     0.000     52.08
-   H3SiO4-        3.665e-007  3.657e-007    -6.436    -6.437    -0.001     27.95
-   H2SiO4-2       7.589e-012  7.518e-012   -11.120   -11.124    -0.004     (0)  
-
-------------------------------Saturation indices-------------------------------
-
-	Phase               SI   log IAP   log K(298 K,   1 atm)
-
-	Al(OH)3(a)       -2.86      7.94   10.80  Al(OH)3
-	Chalcedony       -1.53     -5.09   -3.55  SiO2
-	Gibbsite         -0.11      7.94    8.05  Al(OH)3
-	H2(g)           -11.48    -14.58   -3.10  H2
-	H2O(g)           -1.50     -0.00    1.50  H2O
-	K-feldspar       -5.11     -4.24    0.88  KAlSi3O8
-	K-mica           -1.33     11.64   12.97  KAl3Si3O10(OH)2
-	Kaolinite        -0.00      5.71    5.71  Al2Si2O5(OH)4
-	O2(g)           -60.33    -63.23   -2.89  O2
-	Quartz           -1.11     -5.09   -3.98  SiO2
-	SiO2(a)          -2.37     -5.09   -2.71  SiO2
-
-
-Reaction step 9.
-
-Using solution 1.	PURE WATER
-Using pure phase assemblage 1.	
-Using reaction 1.	
-
-Reaction 1.	
-
-	 8.000e-006 moles of the following reaction have been added:
-
-	                 Relative
-	Reactant            moles
-
-	K-feldspar           1.00000
-
-	                 Relative
-	Element             moles
-	Al                   1.00000
-	K                    1.00000
-	O                    8.00000
-	Si                   3.00000
-
--------------------------------Phase assemblage--------------------------------
-
-                                                      Moles in assemblage
-Phase               SI  log IAP  log K(T, P)   Initial       Final       Delta
-
-Gibbsite         -0.38     7.67      8.05   0.000e+000           0  0.000e+000
-K-feldspar       -3.98    -3.10      0.88   0.000e+000           0  0.000e+000
-K-mica           -0.73    12.24     12.97   0.000e+000           0  0.000e+000
-Kaolinite         0.00     5.71      5.71   0.000e+000  3.697e-006  3.697e-006
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	Al               6.057e-007  6.057e-007
-	K                8.000e-006  8.000e-006
-	Si               1.661e-005  1.661e-005
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   8.775      Charge balance
-                                       pe  =   8.985      Adjusted to redox equilibrium
-       Specific Conductance (uS/cm, 25 oC) = 1
-                          Density (g/cm3)  =   0.99704
-                               Volume (L)  =   1.00297
-                        Activity of water  =   1.000
-                           Ionic strength  =  8.002e-006
-                       Mass of water (kg)  =  1.000e+000
-                 Total alkalinity (eq/kg)  =  9.817e-006
-                    Total carbon (mol/kg)  =  0.000e+000
-                       Total CO2 (mol/kg)  =  0.000e+000
-                      Temperature (deg C)  =  25.00
-                  Electrical balance (eq)  = -3.043e-017
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  13
-                                  Total H  = 1.110124e+002
-                                  Total O  = 5.550625e+001
-
-----------------------------Distribution of species----------------------------
-
-                                               Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
-
-   OH-            6.051e-006  6.031e-006    -5.218    -5.220    -0.001     -4.14
-   H+             1.684e-009  1.678e-009    -8.774    -8.775    -0.001      0.00
-   H2O            5.551e+001  1.000e+000     1.744    -0.000     0.000     18.07
-Al           6.057e-007
-   Al(OH)4-       6.052e-007  6.032e-007    -6.218    -6.220    -0.001     (0)  
-   Al(OH)3        5.371e-010  5.371e-010    -9.270    -9.270     0.000     (0)  
-   Al(OH)2+       6.137e-012  6.117e-012   -11.212   -11.213    -0.001     (0)  
-   AlOH+2         1.327e-015  1.310e-015   -14.877   -14.883    -0.006    -27.80
-   Al+3           2.280e-019  2.213e-019   -18.642   -18.655    -0.013    -44.53
-H(0)         4.275e-039
-   H2             2.137e-039  2.137e-039   -38.670   -38.670     0.000     28.61
-K            8.000e-006
-   K+             8.000e-006  7.974e-006    -5.097    -5.098    -0.001      8.98
-O(0)         1.825e-015
-   O2             9.126e-016  9.126e-016   -15.040   -15.040     0.000     30.40
-Si           1.661e-005
-   H4SiO4         1.526e-005  1.526e-005    -4.816    -4.816     0.000     52.08
-   H3SiO4-        1.345e-006  1.341e-006    -5.871    -5.873    -0.001     27.95
-   H2SiO4-2       5.507e-011  5.435e-011   -10.259   -10.265    -0.006     (0)  
-
-------------------------------Saturation indices-------------------------------
-
-	Phase               SI   log IAP   log K(298 K,   1 atm)
-
-	Al(OH)3(a)       -3.13      7.67   10.80  Al(OH)3
-	Chalcedony       -1.27     -4.82   -3.55  SiO2
-	Gibbsite         -0.38      7.67    8.05  Al(OH)3
-	H2(g)           -35.57    -38.67   -3.10  H2
-	H2O(g)           -1.50     -0.00    1.50  H2O
-	K-feldspar       -3.98     -3.10    0.88  KAlSi3O8
-	K-mica           -0.73     12.24   12.97  KAl3Si3O10(OH)2
-	Kaolinite         0.00      5.71    5.71  Al2Si2O5(OH)4
-	O2(g)           -12.15    -15.04   -2.89  O2
-	Quartz           -0.84     -4.82   -3.98  SiO2
-	SiO2(a)          -2.10     -4.82   -2.71  SiO2
-
-
-Reaction step 10.
-
-Using solution 1.	PURE WATER
-Using pure phase assemblage 1.	
-Using reaction 1.	
-
-Reaction 1.	
-
-	 1.600e-005 moles of the following reaction have been added:
-
-	                 Relative
-	Reactant            moles
-
-	K-feldspar           1.00000
-
-	                 Relative
-	Element             moles
-	Al                   1.00000
-	K                    1.00000
-	O                    8.00000
-	Si                   3.00000
-
--------------------------------Phase assemblage--------------------------------
-
-                                                      Moles in assemblage
-Phase               SI  log IAP  log K(T, P)   Initial       Final       Delta
-
-Gibbsite         -0.64     7.41      8.05   0.000e+000           0  0.000e+000
-K-feldspar       -2.89    -2.01      0.88   0.000e+000           0  0.000e+000
-K-mica           -0.17    12.80     12.97   0.000e+000           0  0.000e+000
-Kaolinite         0.00     5.71      5.71   0.000e+000  7.703e-006  7.703e-006
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	Al               5.936e-007  5.936e-007
-	K                1.600e-005  1.600e-005
-	Si               3.259e-005  3.259e-005
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   9.031      Charge balance
-                                       pe  =  -3.375      Adjusted to redox equilibrium
-       Specific Conductance (uS/cm, 25 oC) = 3
-                          Density (g/cm3)  =   0.99705
-                               Volume (L)  =   1.00297
-                        Activity of water  =   1.000
-                           Ionic strength  =  1.600e-005
-                       Mass of water (kg)  =  1.000e+000
-                 Total alkalinity (eq/kg)  =  1.778e-005
-                    Total carbon (mol/kg)  =  0.000e+000
-                       Total CO2 (mol/kg)  =  0.000e+000
-                      Temperature (deg C)  =  25.00
-                  Electrical balance (eq)  = -3.041e-017
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  13
-                                  Total H  = 1.110124e+002
-                                  Total O  = 5.550628e+001
-
-----------------------------Distribution of species----------------------------
-
-                                               Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
-
-   OH-            1.093e-005  1.088e-005    -4.961    -4.963    -0.002     -4.13
-   H+             9.347e-010  9.304e-010    -9.029    -9.031    -0.002      0.00
-   H2O            5.551e+001  1.000e+000     1.744    -0.000     0.000     18.07
-Al           5.936e-007
-   Al(OH)4-       5.933e-007  5.905e-007    -6.227    -6.229    -0.002     (0)  
-   Al(OH)3        2.915e-010  2.915e-010    -9.535    -9.535     0.000     (0)  
-   Al(OH)2+       1.849e-012  1.841e-012   -11.733   -11.735    -0.002     (0)  
-   AlOH+2         2.226e-016  2.185e-016   -15.652   -15.661    -0.008    -27.79
-   Al+3           2.134e-020  2.046e-020   -19.671   -19.689    -0.018    -44.52
-H(0)         6.880e-015
-   H2             3.440e-015  3.440e-015   -14.463   -14.463     0.000     28.61
-K            1.600e-005
-   K+             1.600e-005  1.593e-005    -4.796    -4.798    -0.002      8.98
-O(0)         0.000e+000
-   O2             0.000e+000  0.000e+000   -63.453   -63.453     0.000     30.40
-Si           3.259e-005
-   H4SiO4         2.812e-005  2.812e-005    -4.551    -4.551     0.000     52.08
-   H3SiO4-        4.477e-006  4.456e-006    -5.349    -5.351    -0.002     27.95
-   H2SiO4-2       3.319e-010  3.258e-010    -9.479    -9.487    -0.008     (0)  
-
-------------------------------Saturation indices-------------------------------
-
-	Phase               SI   log IAP   log K(298 K,   1 atm)
-
-	Al(OH)3(a)       -3.39      7.41   10.80  Al(OH)3
-	Chalcedony       -1.00     -4.55   -3.55  SiO2
-	Gibbsite         -0.64      7.41    8.05  Al(OH)3
-	H2(g)           -11.36    -14.46   -3.10  H2
-	H2O(g)           -1.50     -0.00    1.50  H2O
-	K-feldspar       -2.89     -2.01    0.88  KAlSi3O8
-	K-mica           -0.17     12.80   12.97  KAl3Si3O10(OH)2
-	Kaolinite         0.00      5.71    5.71  Al2Si2O5(OH)4
-	O2(g)           -60.56    -63.45   -2.89  O2
-	Quartz           -0.57     -4.55   -3.98  SiO2
-	SiO2(a)          -1.84     -4.55   -2.71  SiO2
-
-
-Reaction step 11.
-
-Using solution 1.	PURE WATER
-Using pure phase assemblage 1.	
-Using reaction 1.	
-
-Reaction 1.	
-
-	 3.200e-005 moles of the following reaction have been added:
-
-	                 Relative
-	Reactant            moles
-
-	K-feldspar           1.00000
-
-	                 Relative
-	Element             moles
-	Al                   1.00000
-	K                    1.00000
-	O                    8.00000
-	Si                   3.00000
-
--------------------------------Phase assemblage--------------------------------
-
-                                                      Moles in assemblage
-Phase               SI  log IAP  log K(T, P)   Initial       Final       Delta
-
-Gibbsite         -0.93     7.12      8.05   0.000e+000           0  0.000e+000
-K-feldspar       -2.14    -1.26      0.88   0.000e+000           0  0.000e+000
-K-mica            0.00    12.97     12.97   0.000e+000  1.014e-005  1.014e-005
-Kaolinite        -0.00     5.71      5.71   0.000e+000  6.295e-007  6.295e-007
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	Al               3.338e-007  3.338e-007
-	K                2.186e-005  2.186e-005
-	Si               6.433e-005  6.433e-005
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   9.071      Charge balance
-                                       pe  =   8.470      Adjusted to redox equilibrium
-       Specific Conductance (uS/cm, 25 oC) = 3
-                          Density (g/cm3)  =   0.99705
-                               Volume (L)  =   1.00297
-                        Activity of water  =   1.000
-                           Ionic strength  =  2.187e-005
-                       Mass of water (kg)  =  1.000e+000
-                 Total alkalinity (eq/kg)  =  2.287e-005
-                    Total carbon (mol/kg)  =  0.000e+000
-                       Total CO2 (mol/kg)  =  0.000e+000
-                      Temperature (deg C)  =  25.00
-                  Electrical balance (eq)  =  8.617e-014
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
-                               Iterations  =  13
-                                  Total H  = 1.110124e+002
-                                  Total O  = 5.550635e+001
-
-----------------------------Distribution of species----------------------------
-
-                                               Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
-
-   OH-            1.197e-005  1.191e-005    -4.922    -4.924    -0.002     -4.13
-   H+             8.545e-010  8.499e-010    -9.068    -9.071    -0.002      0.00
-   H2O            5.551e+001  1.000e+000     1.744    -0.000     0.000     18.07
-Al           3.338e-007
-   Al(OH)4-       3.336e-007  3.318e-007    -6.477    -6.479    -0.002     (0)  
-   Al(OH)3        1.496e-010  1.496e-010    -9.825    -9.825     0.000     (0)  
-   Al(OH)2+       8.678e-013  8.630e-013   -12.062   -12.064    -0.002     (0)  
-   AlOH+2         9.565e-017  9.359e-017   -16.019   -16.029    -0.009    -27.79
-   Al+3           8.407e-021  8.007e-021   -20.075   -20.097    -0.021    -44.52
-H(0)         1.177e-038
-   H2             5.884e-039  5.884e-039   -38.230   -38.230     0.000     28.61
-K            2.186e-005
-   K+             2.186e-005  2.175e-005    -4.660    -4.663    -0.002      8.98
-O(0)         2.408e-016
-   O2             1.204e-016  1.204e-016   -15.919   -15.919     0.000     30.40
-Si           6.433e-005
-   H4SiO4         5.478e-005  5.478e-005    -4.261    -4.261     0.000     52.08
-   H3SiO4-        9.556e-006  9.504e-006    -5.020    -5.022    -0.002     27.95
-   H2SiO4-2       7.774e-010  7.606e-010    -9.109    -9.119    -0.009     (0)  
-
-------------------------------Saturation indices-------------------------------
-
-	Phase               SI   log IAP   log K(298 K,   1 atm)
-
-	Al(OH)3(a)       -3.68      7.12   10.80  Al(OH)3
-	Chalcedony       -0.71     -4.26   -3.55  SiO2
-	Gibbsite         -0.93      7.12    8.05  Al(OH)3
-	H2(g)           -35.13    -38.23   -3.10  H2
-	H2O(g)           -1.50     -0.00    1.50  H2O
-	K-feldspar       -2.14     -1.26    0.88  KAlSi3O8
-	K-mica            0.00     12.97   12.97  KAl3Si3O10(OH)2
-	Kaolinite        -0.00      5.71    5.71  Al2Si2O5(OH)4
-	O2(g)           -13.03    -15.92   -2.89  O2
-	Quartz           -0.28     -4.26   -3.98  SiO2
-	SiO2(a)          -1.55     -4.26   -2.71  SiO2
-
-
-Reaction step 12.
-
-Using solution 1.	PURE WATER
-Using pure phase assemblage 1.	
-Using reaction 1.	
-
-Reaction 1.	
-
-	 6.400e-005 moles of the following reaction have been added:
-
-	                 Relative
-	Reactant            moles
-
-	K-feldspar           1.00000
-
-	                 Relative
-	Element             moles
-	Al                   1.00000
-	K                    1.00000
-	O                    8.00000
-	Si                   3.00000
-
--------------------------------Phase assemblage--------------------------------
-
-                                                      Moles in assemblage
-Phase               SI  log IAP  log K(T, P)   Initial       Final       Delta
-
-Gibbsite         -1.35     6.70      8.05   0.000e+000           0  0.000e+000
-K-feldspar       -1.30    -0.42      0.88   0.000e+000           0  0.000e+000
-K-mica            0.00    12.97     12.97   0.000e+000  2.127e-005  2.127e-005
-Kaolinite        -0.29     5.41      5.71   0.000e+000           0  0.000e+000
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	Al               1.804e-007  1.804e-007
-	K                4.273e-005  4.273e-005
-	Si               1.282e-004  1.282e-004
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   9.223      Charge balance
-                                       pe  =   8.396      Adjusted to redox equilibrium
-       Specific Conductance (uS/cm, 25 oC) = 6
-                          Density (g/cm3)  =   0.99705
-                               Volume (L)  =   1.00297
-                        Activity of water  =   1.000
-                           Ionic strength  =  4.273e-005
-                       Mass of water (kg)  =  1.000e+000
-                 Total alkalinity (eq/kg)  =  4.327e-005
-                    Total carbon (mol/kg)  =  0.000e+000
-                       Total CO2 (mol/kg)  =  0.000e+000
-                      Temperature (deg C)  =  25.00
-                  Electrical balance (eq)  = -9.748e-014
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  17
-                                  Total H  = 1.110124e+002
-                                  Total O  = 5.550647e+001
-
-----------------------------Distribution of species----------------------------
-
-                                               Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
-
-   OH-            1.704e-005  1.692e-005    -4.768    -4.772    -0.003     -4.13
-   H+             6.029e-010  5.984e-010    -9.220    -9.223    -0.003      0.00
-   H2O            5.551e+001  1.000e+000     1.744    -0.000     0.000     18.07
-Al           1.804e-007
-   Al(OH)4-       1.804e-007  1.790e-007    -6.744    -6.747    -0.003     (0)  
-   Al(OH)3        5.684e-011  5.684e-011   -10.245   -10.245     0.000     (0)  
-   Al(OH)2+       2.326e-013  2.308e-013   -12.633   -12.637    -0.003     (0)  
-   AlOH+2         1.816e-017  1.762e-017   -16.741   -16.754    -0.013    -27.79
-   Al+3           1.136e-021  1.062e-021   -20.945   -20.974    -0.029    -44.50
-H(0)         8.193e-039
-   H2             4.096e-039  4.096e-039   -38.388   -38.388     0.000     28.61
-K            4.273e-005
-   K+             4.273e-005  4.240e-005    -4.369    -4.373    -0.003      8.99
-O(0)         4.969e-016
-   O2             2.484e-016  2.484e-016   -15.605   -15.605     0.000     30.40
-Si           1.282e-004
-   H4SiO4         1.027e-004  1.027e-004    -3.989    -3.989     0.000     52.08
-   H3SiO4-        2.550e-005  2.530e-005    -4.594    -4.597    -0.003     27.95
-   H2SiO4-2       2.965e-009  2.877e-009    -8.528    -8.541    -0.013     (0)  
-
-------------------------------Saturation indices-------------------------------
-
-	Phase               SI   log IAP   log K(298 K,   1 atm)
-
-	Al(OH)3(a)       -4.10      6.70   10.80  Al(OH)3
-	Chalcedony       -0.44     -3.99   -3.55  SiO2
-	Gibbsite         -1.35      6.70    8.05  Al(OH)3
-	H2(g)           -35.29    -38.39   -3.10  H2
-	H2O(g)           -1.50     -0.00    1.50  H2O
-	K-feldspar       -1.30     -0.42    0.88  KAlSi3O8
-	K-mica            0.00     12.97   12.97  KAl3Si3O10(OH)2
-	Kaolinite        -0.29      5.41    5.71  Al2Si2O5(OH)4
-	O2(g)           -12.71    -15.60   -2.89  O2
-	Quartz           -0.01     -3.99   -3.98  SiO2
-	SiO2(a)          -1.28     -3.99   -2.71  SiO2
-
-
-Reaction step 13.
-
-Using solution 1.	PURE WATER
-Using pure phase assemblage 1.	
-Using reaction 1.	
-
-Reaction 1.	
-
-	 1.000e-004 moles of the following reaction have been added:
-
-	                 Relative
-	Reactant            moles
-
-	K-feldspar           1.00000
-
-	                 Relative
-	Element             moles
-	Al                   1.00000
-	K                    1.00000
-	O                    8.00000
-	Si                   3.00000
-
--------------------------------Phase assemblage--------------------------------
-
-                                                      Moles in assemblage
-Phase               SI  log IAP  log K(T, P)   Initial       Final       Delta
-
-Gibbsite         -1.62     6.43      8.05   0.000e+000           0  0.000e+000
-K-feldspar       -0.76     0.11      0.88   0.000e+000           0  0.000e+000
-K-mica            0.00    12.97     12.97   0.000e+000  3.329e-005  3.329e-005
-Kaolinite        -0.48     5.23      5.71   0.000e+000           0  0.000e+000
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	Al               1.175e-007  1.175e-007
-	K                6.671e-005  6.671e-005
-	Si               2.001e-004  2.001e-004
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   9.303      Charge balance
-                                       pe  =  -3.515      Adjusted to redox equilibrium
-       Specific Conductance (uS/cm, 25 oC) = 8
-                          Density (g/cm3)  =   0.99706
-                               Volume (L)  =   1.00297
-                        Activity of water  =   1.000
-                           Ionic strength  =  6.671e-005
-                       Mass of water (kg)  =  1.000e+000
-                 Total alkalinity (eq/kg)  =  6.706e-005
-                    Total carbon (mol/kg)  =  0.000e+000
-                       Total CO2 (mol/kg)  =  0.000e+000
-                      Temperature (deg C)  =  25.00
-                  Electrical balance (eq)  = -1.245e-015
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  16
-                                  Total H  = 1.110124e+002
-                                  Total O  = 5.550662e+001
-
-----------------------------Distribution of species----------------------------
-
-                                               Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
-
-   OH-            2.052e-005  2.033e-005    -4.688    -4.692    -0.004     -4.13
-   H+             5.026e-010  4.979e-010    -9.299    -9.303    -0.004      0.00
-   H2O            5.551e+001  1.000e+000     1.744    -0.000     0.000     18.07
-Al           1.175e-007
-   Al(OH)4-       1.174e-007  1.163e-007    -6.930    -6.934    -0.004     (0)  
-   Al(OH)3        3.073e-011  3.073e-011   -10.512   -10.512     0.000     (0)  
-   Al(OH)2+       1.049e-013  1.039e-013   -12.979   -12.984    -0.004     (0)  
-   AlOH+2         6.853e-018  6.599e-018   -17.164   -17.181    -0.016    -27.78
-   Al+3           3.599e-022  3.308e-022   -21.444   -21.480    -0.037    -44.49
-H(0)         3.759e-015
-   H2             1.879e-015  1.879e-015   -14.726   -14.726     0.000     28.61
-K            6.671e-005
-   K+             6.671e-005  6.608e-005    -4.176    -4.180    -0.004      8.99
-O(0)         0.000e+000
-   O2             0.000e+000  0.000e+000   -62.928   -62.928     0.000     30.40
-Si           2.001e-004
-   H4SiO4         1.541e-004  1.541e-004    -3.812    -3.812     0.000     52.08
-   H3SiO4-        4.606e-005  4.562e-005    -4.337    -4.341    -0.004     27.95
-   H2SiO4-2       6.472e-009  6.232e-009    -8.189    -8.205    -0.016     (0)  
-
-------------------------------Saturation indices-------------------------------
-
-	Phase               SI   log IAP   log K(298 K,   1 atm)
-
-	Al(OH)3(a)       -4.37      6.43   10.80  Al(OH)3
-	Chalcedony       -0.26     -3.81   -3.55  SiO2
-	Gibbsite         -1.62      6.43    8.05  Al(OH)3
-	H2(g)           -11.62    -14.73   -3.10  H2
-	H2O(g)           -1.50     -0.00    1.50  H2O
-	K-feldspar       -0.76      0.11    0.88  KAlSi3O8
-	K-mica            0.00     12.97   12.97  KAl3Si3O10(OH)2
-	Kaolinite        -0.48      5.23    5.71  Al2Si2O5(OH)4
-	O2(g)           -60.04    -62.93   -2.89  O2
-	Quartz            0.17     -3.81   -3.98  SiO2
-	SiO2(a)          -1.10     -3.81   -2.71  SiO2
-
-
-Reaction step 14.
-
-Using solution 1.	PURE WATER
-Using pure phase assemblage 1.	
-Using reaction 1.	
-
-Reaction 1.	
-
-	 2.000e-004 moles of the following reaction have been added:
-
-	                 Relative
-	Reactant            moles
-
-	K-feldspar           1.00000
-
-	                 Relative
-	Element             moles
-	Al                   1.00000
-	K                    1.00000
-	O                    8.00000
-	Si                   3.00000
-
--------------------------------Phase assemblage--------------------------------
-
-                                                      Moles in assemblage
-Phase               SI  log IAP  log K(T, P)   Initial       Final       Delta
-
-Gibbsite         -2.00     6.05      8.05   0.000e+000           0  0.000e+000
-K-feldspar        0.00     0.88      0.88   0.000e+000  9.093e-006  9.093e-006
-K-mica           -0.00    12.97     12.97   0.000e+000  6.362e-005  6.362e-005
-Kaolinite        -0.72     4.99      5.71   0.000e+000           0  0.000e+000
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	Al               5.973e-008  5.973e-008
-	K                1.273e-004  1.273e-004
-	Si               3.819e-004  3.819e-004
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   9.388      Charge balance
-                                       pe  =   8.438      Adjusted to redox equilibrium
-       Specific Conductance (uS/cm, 25 oC) = 14
-                          Density (g/cm3)  =   0.99707
-                               Volume (L)  =   1.00298
-                        Activity of water  =   1.000
-                           Ionic strength  =  1.273e-004
-                       Mass of water (kg)  =  1.000e+000
-                 Total alkalinity (eq/kg)  =  1.275e-004
-                    Total carbon (mol/kg)  =  0.000e+000
-                       Total CO2 (mol/kg)  =  0.000e+000
-                      Temperature (deg C)  =  25.00
-                  Electrical balance (eq)  =  3.871e-015
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
-                               Iterations  =  13
-                                  Total H  = 1.110123e+002
-                                  Total O  = 5.550698e+001
-
-----------------------------Distribution of species----------------------------
-
-                                               Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
-
-   OH-            2.506e-005  2.474e-005    -4.601    -4.607    -0.006     -4.13
-   H+             4.144e-010  4.092e-010    -9.383    -9.388    -0.006      0.00
-   H2O            5.551e+001  1.000e+000     1.744    -0.000     0.000     18.07
-Al           5.973e-008
-   Al(OH)4-       5.972e-008  5.895e-008    -7.224    -7.230    -0.006     (0)  
-   Al(OH)3        1.280e-011  1.280e-011   -10.893   -10.893     0.000     (0)  
-   Al(OH)2+       3.600e-014  3.554e-014   -13.444   -13.449    -0.006     (0)  
-   AlOH+2         1.954e-018  1.855e-018   -17.709   -17.732    -0.023    -27.77
-   Al+3           8.576e-023  7.641e-023   -22.067   -22.117    -0.050    -44.46
-H(0)         3.150e-039
-   H2             1.575e-039  1.575e-039   -38.803   -38.803     0.000     28.61
-K            1.273e-004
-   K+             1.273e-004  1.256e-004    -3.895    -3.901    -0.006      8.99
-O(0)         3.362e-015
-   O2             1.681e-015  1.681e-015   -14.774   -14.774     0.000     30.40
-Si           3.819e-004
-   H4SiO4         2.797e-004  2.797e-004    -3.553    -3.553     0.000     52.08
-   H3SiO4-        1.021e-004  1.008e-004    -3.991    -3.996    -0.006     27.95
-   H2SiO4-2       1.765e-008  1.676e-008    -7.753    -7.776    -0.023     (0)  
-
-------------------------------Saturation indices-------------------------------
-
-	Phase               SI   log IAP   log K(298 K,   1 atm)
-
-	Al(OH)3(a)       -4.75      6.05   10.80  Al(OH)3
-	Chalcedony       -0.00     -3.55   -3.55  SiO2
-	Gibbsite         -2.00      6.05    8.05  Al(OH)3
-	H2(g)           -35.70    -38.80   -3.10  H2
-	H2O(g)           -1.50     -0.00    1.50  H2O
-	K-feldspar        0.00      0.88    0.88  KAlSi3O8
-	K-mica           -0.00     12.97   12.97  KAl3Si3O10(OH)2
-	Kaolinite        -0.72      4.99    5.71  Al2Si2O5(OH)4
-	O2(g)           -11.88    -14.77   -2.89  O2
-	Quartz            0.43     -3.55   -3.98  SiO2
-	SiO2(a)          -0.84     -3.55   -2.71  SiO2
-
-
-------------------
-End of simulation.
-------------------
-
-------------------------------------
-Reading input data for simulation 9.
-------------------------------------
-
-	TITLE Simulation 6C.--kinetic calculation
-	SOLUTION 1
-	        units mol/kgw
-	        Al         1.e-13
-	        K          1.e-13
-	        Si         3.e-13
-	EQUILIBRIUM_PHASES 1
-	        Gibbsite   0.0  0.0
-	        Kaolinite  0.0  0.0
-	        K-mica     0.0  0.0
-	KINETICS 1
-	K-feldspar
-	        parms 1.36e-11
-	        m0 2.16
-	        m  1.94
-	        step_divide 1e-6
-	        steps    1e2 1e3 1e4 1e5 1e6 1e7 1e8
-	INCREMENTAL_REACTIONS true
-	RATES
-	K-feldspar
-	start
-	  10  REM store the initial amount of K-feldspar
-	  20  IF EXISTS(1) = 0 THEN PUT(M, 1)
-	  30  REM calculate moles of reaction
-	  40  SR_kfld = SR("K-feldspar")
-	  50  moles = PARM(1) * (M/M0)^0.67 * (1 - SR_kfld) * TIME
-	  60  REM The following is for printout of phase transitions
-	  80  REM      Start Gibbsite
-	  90  if ABS(SI("Gibbsite")) > 1e-3 THEN GOTO 150
-	  100   i = 2
-	  110   GOSUB 1500
-	  150 REM      Start Gibbsite -> Kaolinite
-	  160 if ABS(SI("Kaolinite")) > 1e-3 THEN GOTO 200
-	  170   i = 3
-	  180   GOSUB 1500
-	  200 REM      End Gibbsite -> Kaolinite
-	  210 if ABS(SI("Kaolinite")) > 1e-3 OR EQUI("Gibbsite") > 0 THEN GOTO 250
-	  220   i = 4
-	  230   GOSUB 1500
-	  250 REM      Start Kaolinite -> K-mica
-	  260 if ABS(SI("K-mica")) > 1e-3 THEN GOTO 300
-	  270   i = 5
-	  280   GOSUB 1500
-	  300 REM      End Kaolinite -> K-mica
-	  310 if ABS(SI("K-mica")) > 1e-3 OR EQUI("Kaolinite") > 0 THEN GOTO 350
-	  320   i = 6
-	  330   GOSUB 1500
-	  350 REM      Start K-mica -> K-feldspar
-	  360 if ABS(SI("K-feldspar")) > 1e-3 THEN GOTO 1000
-	  370   i = 7
-	  380   GOSUB 1500
-	  1000 SAVE moles
-	  1010 END
-	  1500 REM subroutine to store data
-	  1510 if GET(i) >= M THEN RETURN
-	  1520     PUT(M, i)
-	  1530     PUT(TOTAL_TIME, i, 1)
-	  1540     PUT(LA("K+")-LA("H+"), i, 2)
-	  1550     PUT(LA("H4SiO4"), i, 3)
-	  1560 RETURN
-	end
-	USER_PRINT
-	  10 DATA "A: Gibbsite               ", "B: Gibbsite  -> Kaolinite ",           "C: Gibbsite  -> Kaolinite ", "D: Kaolinite -> K-mica    ",           "E: Kaolinite -> K-mica    ", "F: K-mica    -> K-feldspar"
-	  20 PRINT   "        Transition                 Time   K-feldspar      LA(K/H)   LA(H4SiO4)"
-	  30 PRINT "                                            transfer"
-	  40 PRINT "                                            (umoles)"
-	  50 FOR i = 2 TO 7
-	  60   READ s$
-	  70   IF EXISTS(i) THEN PRINT s$, GET(i,1), (GET(1) - GET(i))*1e6, GET(i,2), GET(i,3)
-	  80 NEXT i
-	SELECTED_OUTPUT
-	        file ex6C.sel
-	        reset false
-	USER_PUNCH
-	  headings pH+log[K]  log[H4SiO4]
-	  10 PUNCH LA("K+")-LA("H+") LA("H4SiO4")
-	USER_GRAPH
-	  -headings 6C--Kinetics
-	  10 PLOT_XY LA("H4SiO4"),(LA("K+")-LA("H+")), color = Blue, line_w = 2, symbol = None
-	END
------
-TITLE
------
-
- Simulation 6C.--kinetic calculation
-
--------------------------------------------
-Beginning of initial solution calculations.
--------------------------------------------
-
-Initial solution 1.	
-
-----------------------------------User print-----------------------------------
-
-        Transition                 Time   K-feldspar      LA(K/H)   LA(H4SiO4) 
-                                            transfer 
-                                            (umoles) 
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	Al               1.000e-013  1.000e-013
-	K                1.000e-013  1.000e-013
-	Si               3.000e-013  3.000e-013
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   7.000    
-                                       pe  =   4.000    
-       Specific Conductance (uS/cm, 25 oC) = 0
-                          Density (g/cm3)  =   0.99704
-                               Volume (L)  =   1.00297
-                        Activity of water  =   1.000
-                           Ionic strength  =  1.006e-007
-                       Mass of water (kg)  =  1.000e+000
-                 Total alkalinity (eq/kg)  =  1.217e-009
-                    Total carbon (mol/kg)  =  0.000e+000
-                       Total CO2 (mol/kg)  =  0.000e+000
-                      Temperature (deg C)  =  25.00
-                  Electrical balance (eq)  = -1.216e-009
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.60
-                               Iterations  =   2
-                                  Total H  = 1.110124e+002
-                                  Total O  = 5.550622e+001
-
-----------------------------Distribution of species----------------------------
-
-                                               Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
-
-   OH-            1.013e-007  1.012e-007    -6.995    -6.995    -0.000     -4.14
-   H+             1.000e-007  1.000e-007    -7.000    -7.000    -0.000      0.00
-   H2O            5.551e+001  1.000e+000     1.744    -0.000     0.000     18.07
-Al           1.000e-013
-   Al(OH)4-       9.178e-014  9.175e-014   -13.037   -13.037    -0.000     (0)  
-   Al(OH)3        4.868e-015  4.868e-015   -14.313   -14.313     0.000     (0)  
-   Al(OH)2+       3.305e-015  3.304e-015   -14.481   -14.481    -0.000     (0)  
-   AlOH+2         4.222e-017  4.215e-017   -16.375   -16.375    -0.001    -27.81
-   Al+3           4.258e-019  4.244e-019   -18.371   -18.372    -0.001    -44.55
-H(0)         1.416e-025
-   H2             7.079e-026  7.079e-026   -25.150   -25.150     0.000     28.61
-K            1.000e-013
-   K+             1.000e-013  9.996e-014   -13.000   -13.000    -0.000      8.98
-O(0)         0.000e+000
-   O2             0.000e+000  0.000e+000   -42.080   -42.080     0.000     30.40
-Si           3.000e-013
-   H4SiO4         2.996e-013  2.996e-013   -12.524   -12.524     0.000     52.08
-   H3SiO4-        4.419e-016  4.417e-016   -15.355   -15.355    -0.000     27.94
-   H2SiO4-2       3.009e-022  3.005e-022   -21.522   -21.522    -0.001     (0)  
-
-------------------------------Saturation indices-------------------------------
-
-	Phase               SI   log IAP   log K(298 K,   1 atm)
-
-	Al(OH)3(a)       -8.17      2.63   10.80  Al(OH)3
-	Chalcedony       -8.97    -12.52   -3.55  SiO2
-	Gibbsite         -5.42      2.63    8.05  Al(OH)3
-	H2(g)           -22.05    -25.15   -3.10  H2
-	H2O(g)           -1.50     -0.00    1.50  H2O
-	K-feldspar      -41.82    -40.94    0.88  KAlSi3O8
-	K-mica          -48.66    -35.69   12.97  KAl3Si3O10(OH)2
-	Kaolinite       -25.50    -19.79    5.71  Al2Si2O5(OH)4
-	O2(g)           -39.19    -42.08   -2.89  O2
-	Quartz           -8.54    -12.52   -3.98  SiO2
-	SiO2(a)          -9.81    -12.52   -2.71  SiO2
-
-
------------------------------------------
-Beginning of batch-reaction calculations.
------------------------------------------
-
-Reaction step 1.
-
-Using solution 1.	
-Using pure phase assemblage 1.	
-Using kinetics 1.	
-
-Kinetics 1.	
-
-	Time step: 100 seconds  (Incremented time: 100 seconds)
-
-	Rate name       Delta Moles Total Moles   Reactant        Coefficient
-
-	K-feldspar      -1.266e-009  1.940e+000   K-feldspar                1
-
-----------------------------------User print-----------------------------------
-
-        Transition                 Time   K-feldspar      LA(K/H)   LA(H4SiO4) 
-                                            transfer 
-                                            (umoles) 
-
--------------------------------Phase assemblage--------------------------------
-
-                                                      Moles in assemblage
-Phase               SI  log IAP  log K(T, P)   Initial       Final       Delta
-
-Gibbsite         -1.32     6.73      8.05   0.000e+000           0  0.000e+000
-K-mica          -19.94    -6.97     12.97   0.000e+000           0  0.000e+000
-Kaolinite        -9.09    -3.38      5.71   0.000e+000           0  0.000e+000
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	Al               1.266e-009  1.266e-009
-	K                1.266e-009  1.266e-009
-	Si               3.797e-009  3.797e-009
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   7.000      Charge balance
-                                       pe  =  11.411      Adjusted to redox equilibrium
-       Specific Conductance (uS/cm, 25 oC) = 0
-                          Density (g/cm3)  =   0.99704
-                               Volume (L)  =   1.00297
-                        Activity of water  =   1.000
-                           Ionic strength  =  1.019e-007
-                       Mass of water (kg)  =  1.000e+000
-                 Total alkalinity (eq/kg)  =  6.279e-009
-                    Total carbon (mol/kg)  =  0.000e+000
-                       Total CO2 (mol/kg)  =  0.000e+000
-                      Temperature (deg C)  =  25.00
-                  Electrical balance (eq)  = -1.216e-009
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.60
-                               Iterations  =  42
-                                  Total H  = 1.110124e+002
-                                  Total O  = 5.550622e+001
-
-----------------------------Distribution of species----------------------------
-
-                                               Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
-
-   OH-            1.013e-007  1.013e-007    -6.994    -6.994    -0.000     -4.14
-   H+             9.997e-008  9.993e-008    -7.000    -7.000    -0.000      0.00
-   H2O            5.551e+001  1.000e+000     1.744    -0.000     0.000     18.07
-Al           1.266e-009
-   Al(OH)4-       1.162e-009  1.161e-009    -8.935    -8.935    -0.000     (0)  
-   Al(OH)3        6.157e-011  6.157e-011   -10.211   -10.211     0.000     (0)  
-   Al(OH)2+       4.178e-011  4.176e-011   -10.379   -10.379    -0.000     (0)  
-   AlOH+2         5.332e-013  5.324e-013   -12.273   -12.274    -0.001    -27.81
-   Al+3           5.375e-015  5.357e-015   -14.270   -14.271    -0.001    -44.55
-H(0)         2.129e-040
-   H2             1.065e-040  1.065e-040   -39.973   -39.973     0.000     28.61
-K            1.266e-009
-   K+             1.266e-009  1.265e-009    -8.898    -8.898    -0.000      8.98
-O(0)         7.354e-013
-   O2             3.677e-013  3.677e-013   -12.434   -12.434     0.000     30.40
-Si           3.797e-009
-   H4SiO4         3.791e-009  3.791e-009    -8.421    -8.421     0.000     52.08
-   H3SiO4-        5.596e-012  5.594e-012   -11.252   -11.252    -0.000     27.94
-   H2SiO4-2       3.814e-018  3.808e-018   -17.419   -17.419    -0.001     (0)  
-
-------------------------------Saturation indices-------------------------------
-
-	Phase               SI   log IAP   log K(298 K,   1 atm)
-
-	Al(OH)3(a)       -4.07      6.73   10.80  Al(OH)3
-	Chalcedony       -4.87     -8.42   -3.55  SiO2
-	Gibbsite         -1.32      6.73    8.05  Al(OH)3
-	H2(g)           -36.87    -39.97   -3.10  H2
-	H2O(g)           -1.50     -0.00    1.50  H2O
-	K-feldspar      -21.31    -20.43    0.88  KAlSi3O8
-	K-mica          -19.94     -6.97   12.97  KAl3Si3O10(OH)2
-	Kaolinite        -9.09     -3.38    5.71  Al2Si2O5(OH)4
-	O2(g)            -9.54    -12.43   -2.89  O2
-	Quartz           -4.44     -8.42   -3.98  SiO2
-	SiO2(a)          -5.71     -8.42   -2.71  SiO2
-
-
-Reaction step 2.
-
-Using solution 1.	
-Using pure phase assemblage 1.	
-Using kinetics 1.	
-
-Kinetics 1.	
-
-	Time step: 1000 seconds  (Incremented time: 1100 seconds)
-
-	Rate name       Delta Moles Total Moles   Reactant        Coefficient
-
-	K-feldspar      -1.266e-008  1.940e+000   K-feldspar                1
-
-----------------------------------User print-----------------------------------
-
-        Transition                 Time   K-feldspar      LA(K/H)   LA(H4SiO4) 
-                                            transfer 
-                                            (umoles) 
-
--------------------------------Phase assemblage--------------------------------
-
-                                                      Moles in assemblage
-Phase               SI  log IAP  log K(T, P)   Initial       Final       Delta
-
-Gibbsite         -0.28     7.77      8.05   0.000e+000           0  0.000e+000
-K-mica          -12.66     0.31     12.97   0.000e+000           0  0.000e+000
-Kaolinite        -4.93     0.78      5.71   0.000e+000           0  0.000e+000
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	Al               1.392e-008  1.392e-008
-	K                1.392e-008  1.392e-008
-	Si               4.176e-008  4.176e-008
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   7.003      Charge balance
-                                       pe  =  11.408      Adjusted to redox equilibrium
-       Specific Conductance (uS/cm, 25 oC) = 0
-                          Density (g/cm3)  =   0.99704
-                               Volume (L)  =   1.00297
-                        Activity of water  =   1.000
-                           Ionic strength  =  1.143e-007
-                       Mass of water (kg)  =  1.000e+000
-                 Total alkalinity (eq/kg)  =  5.690e-008
-                    Total carbon (mol/kg)  =  0.000e+000
-                       Total CO2 (mol/kg)  =  0.000e+000
-                      Temperature (deg C)  =  25.00
-                  Electrical balance (eq)  = -1.216e-009
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.53
-                               Iterations  =  17
-                                  Total H  = 1.110124e+002
-                                  Total O  = 5.550622e+001
-
-----------------------------Distribution of species----------------------------
-
-                                               Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
-
-   OH-            1.020e-007  1.020e-007    -6.991    -6.991    -0.000     -4.14
-   H+             9.928e-008  9.924e-008    -7.003    -7.003    -0.000      0.00
-   H2O            5.551e+001  1.000e+000     1.744    -0.000     0.000     18.07
-Al           1.392e-008
-   Al(OH)4-       1.279e-008  1.278e-008    -7.893    -7.893    -0.000     (0)  
-   Al(OH)3        6.731e-010  6.731e-010    -9.172    -9.172     0.000     (0)  
-   Al(OH)2+       4.535e-010  4.534e-010    -9.343    -9.344    -0.000     (0)  
-   AlOH+2         5.750e-012  5.741e-012   -11.240   -11.241    -0.001    -27.81
-   Al+3           5.756e-014  5.735e-014   -13.240   -13.241    -0.002    -44.55
-H(0)         2.133e-040
-   H2             1.067e-040  1.067e-040   -39.972   -39.972     0.000     28.61
-K            1.392e-008
-   K+             1.392e-008  1.392e-008    -7.856    -7.856    -0.000      8.98
-O(0)         7.328e-013
-   O2             3.664e-013  3.664e-013   -12.436   -12.436     0.000     30.40
-Si           4.176e-008
-   H4SiO4         4.170e-008  4.170e-008    -7.380    -7.380     0.000     52.08
-   H3SiO4-        6.198e-011  6.196e-011   -10.208   -10.208    -0.000     27.94
-   H2SiO4-2       4.254e-017  4.247e-017   -16.371   -16.372    -0.001     (0)  
-
-------------------------------Saturation indices-------------------------------
-
-	Phase               SI   log IAP   log K(298 K,   1 atm)
-
-	Al(OH)3(a)       -3.03      7.77   10.80  Al(OH)3
-	Chalcedony       -3.83     -7.38   -3.55  SiO2
-	Gibbsite         -0.28      7.77    8.05  Al(OH)3
-	H2(g)           -36.87    -39.97   -3.10  H2
-	H2O(g)           -1.50     -0.00    1.50  H2O
-	K-feldspar      -16.10    -15.22    0.88  KAlSi3O8
-	K-mica          -12.66      0.31   12.97  KAl3Si3O10(OH)2
-	Kaolinite        -4.93      0.78    5.71  Al2Si2O5(OH)4
-	O2(g)            -9.54    -12.44   -2.89  O2
-	Quartz           -3.40     -7.38   -3.98  SiO2
-	SiO2(a)          -4.67     -7.38   -2.71  SiO2
-
-
-Reaction step 3.
-
-Using solution 1.	
-Using pure phase assemblage 1.	
-Using kinetics 1.	
-
-Kinetics 1.	
-
-	Time step: 10000 seconds  (Incremented time: 11100 seconds)
-
-	Rate name       Delta Moles Total Moles   Reactant        Coefficient
-
-	K-feldspar      -1.266e-007  1.940e+000   K-feldspar                1
-
-----------------------------------User print-----------------------------------
-
-        Transition                 Time   K-feldspar      LA(K/H)   LA(H4SiO4) 
-                                            transfer 
-                                            (umoles) 
-A: Gibbsite                        1100  1.4048e-001  3.5642e-001 -6.3763e+000 
-
--------------------------------Phase assemblage--------------------------------
-
-                                                      Moles in assemblage
-Phase               SI  log IAP  log K(T, P)   Initial       Final       Delta
-
-Gibbsite         -0.00     8.05      8.05   0.000e+000  9.946e-008  9.946e-008
-K-mica           -7.60     5.37     12.97   0.000e+000           0  0.000e+000
-Kaolinite        -2.36     3.35      5.71   0.000e+000           0  0.000e+000
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	Al               4.101e-008  4.101e-008
-	K                1.405e-007  1.405e-007
-	Si               4.214e-007  4.214e-007
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   7.209      Charge balance
-                                       pe  =  11.202      Adjusted to redox equilibrium
-       Specific Conductance (uS/cm, 25 oC) = 0
-                          Density (g/cm3)  =   0.99704
-                               Volume (L)  =   1.00297
-                        Activity of water  =   1.000
-                           Ionic strength  =  2.035e-007
-                       Mass of water (kg)  =  1.000e+000
-                 Total alkalinity (eq/kg)  =  2.647e-007
-                    Total carbon (mol/kg)  =  0.000e+000
-                       Total CO2 (mol/kg)  =  0.000e+000
-                      Temperature (deg C)  =  25.00
-                  Electrical balance (eq)  = -1.216e-009
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.30
-                               Iterations  =  17
-                                  Total H  = 1.110124e+002
-                                  Total O  = 5.550622e+001
-
-----------------------------Distribution of species----------------------------
-
-                                               Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
-
-   OH-            1.639e-007  1.638e-007    -6.785    -6.786    -0.000     -4.14
-   H+             6.183e-008  6.180e-008    -7.209    -7.209    -0.000      0.00
-   H2O            5.551e+001  1.000e+000     1.744    -0.000     0.000     18.07
-Al           4.101e-008
-   Al(OH)4-       3.919e-008  3.916e-008    -7.407    -7.407    -0.000     (0)  
-   Al(OH)3        1.284e-009  1.284e-009    -8.891    -8.891     0.000     (0)  
-   Al(OH)2+       5.388e-010  5.386e-010    -9.269    -9.269    -0.000     (0)  
-   AlOH+2         4.255e-012  4.246e-012   -11.371   -11.372    -0.001    -27.81
-   Al+3           2.654e-014  2.642e-014   -13.576   -13.578    -0.002    -44.55
-H(0)         2.135e-040
-   H2             1.068e-040  1.068e-040   -39.972   -39.972     0.000     28.61
-K            1.405e-007
-   K+             1.405e-007  1.404e-007    -6.852    -6.853    -0.000      8.98
-O(0)         7.316e-013
-   O2             3.658e-013  3.658e-013   -12.437   -12.437     0.000     30.40
-Si           4.214e-007
-   H4SiO4         4.204e-007  4.204e-007    -6.376    -6.376     0.000     52.08
-   H3SiO4-        1.004e-009  1.003e-009    -8.998    -8.999    -0.000     27.94
-   H2SiO4-2       1.107e-015  1.104e-015   -14.956   -14.957    -0.001     (0)  
-
-------------------------------Saturation indices-------------------------------
-
-	Phase               SI   log IAP   log K(298 K,   1 atm)
-
-	Al(OH)3(a)       -2.75      8.05   10.80  Al(OH)3
-	Chalcedony       -2.82     -6.38   -3.55  SiO2
-	Gibbsite         -0.00      8.05    8.05  Al(OH)3
-	H2(g)           -36.87    -39.97   -3.10  H2
-	H2O(g)           -1.50     -0.00    1.50  H2O
-	K-feldspar      -11.60    -10.72    0.88  KAlSi3O8
-	K-mica           -7.60      5.37   12.97  KAl3Si3O10(OH)2
-	Kaolinite        -2.36      3.35    5.71  Al2Si2O5(OH)4
-	O2(g)            -9.54    -12.44   -2.89  O2
-	Quartz           -2.40     -6.38   -3.98  SiO2
-	SiO2(a)          -3.66     -6.38   -2.71  SiO2
-
-
-Reaction step 4.
-
-Using solution 1.	
-Using pure phase assemblage 1.	
-Using kinetics 1.	
-
-Kinetics 1.	
-
-	Time step: 100000 seconds  (Incremented time: 111100 seconds)
-
-	Rate name       Delta Moles Total Moles   Reactant        Coefficient
-
-	K-feldspar      -1.266e-006  1.940e+000   K-feldspar                1
-
-----------------------------------User print-----------------------------------
-
-        Transition                 Time   K-feldspar      LA(K/H)   LA(H4SiO4) 
-                                            transfer 
-                                            (umoles) 
-A: Gibbsite                        1100  1.4048e-001  3.5642e-001 -6.3763e+000 
-
--------------------------------Phase assemblage--------------------------------
-
-                                                      Moles in assemblage
-Phase               SI  log IAP  log K(T, P)   Initial       Final       Delta
-
-Gibbsite         -0.00     8.05      8.05   9.946e-008  1.144e-006  1.045e-006
-K-mica           -2.79    10.18     12.97   0.000e+000           0  0.000e+000
-Kaolinite        -0.37     5.33      5.71   0.000e+000           0  0.000e+000
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	Al               2.620e-007  2.620e-007
-	K                1.406e-006  1.406e-006
-	Si               4.218e-006  4.218e-006
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   8.032      Charge balance
-                                       pe  =  10.378      Adjusted to redox equilibrium
-       Specific Conductance (uS/cm, 25 oC) = 0
-                          Density (g/cm3)  =   0.99704
-                               Volume (L)  =   1.00297
-                        Activity of water  =   1.000
-                           Ionic strength  =  1.416e-006
-                       Mass of water (kg)  =  1.000e+000
-                 Total alkalinity (eq/kg)  =  2.193e-006
-                    Total carbon (mol/kg)  =  0.000e+000
-                       Total CO2 (mol/kg)  =  0.000e+000
-                      Temperature (deg C)  =  25.00
-                  Electrical balance (eq)  = -1.216e-009
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.04
-                               Iterations  =  76
-                                  Total H  = 1.110124e+002
-                                  Total O  = 5.550622e+001
-
-----------------------------Distribution of species----------------------------
-
-                                               Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
-
-   OH-            1.090e-006  1.089e-006    -5.963    -5.963    -0.001     -4.14
-   H+             9.311e-009  9.298e-009    -8.031    -8.032    -0.001      0.00
-   H2O            5.551e+001  1.000e+000     1.744    -0.000     0.000     18.07
-Al           2.620e-007
-   Al(OH)4-       2.606e-007  2.603e-007    -6.584    -6.585    -0.001     (0)  
-   Al(OH)3        1.284e-009  1.284e-009    -8.891    -8.891     0.000     (0)  
-   Al(OH)2+       8.115e-011  8.104e-011   -10.091   -10.091    -0.001     (0)  
-   AlOH+2         9.668e-014  9.614e-014   -13.015   -13.017    -0.002    -27.81
-   Al+3           9.113e-017  8.999e-017   -16.040   -16.046    -0.005    -44.54
-H(0)         2.144e-040
-   H2             1.072e-040  1.072e-040   -39.970   -39.970     0.000     28.61
-K            1.406e-006
-   K+             1.406e-006  1.404e-006    -5.852    -5.853    -0.001      8.98
-O(0)         7.256e-013
-   O2             3.628e-013  3.628e-013   -12.440   -12.440     0.000     30.40
-Si           4.218e-006
-   H4SiO4         4.152e-006  4.152e-006    -5.382    -5.382     0.000     52.08
-   H3SiO4-        6.594e-008  6.584e-008    -7.181    -7.181    -0.001     27.94
-   H2SiO4-2       4.844e-013  4.817e-013   -12.315   -12.317    -0.002     (0)  
-
-------------------------------Saturation indices-------------------------------
-
-	Phase               SI   log IAP   log K(298 K,   1 atm)
-
-	Al(OH)3(a)       -2.75      8.05   10.80  Al(OH)3
-	Chalcedony       -1.83     -5.38   -3.55  SiO2
-	Gibbsite         -0.00      8.05    8.05  Al(OH)3
-	H2(g)           -36.87    -39.97   -3.10  H2
-	H2O(g)           -1.50     -0.00    1.50  H2O
-	K-feldspar       -6.79     -5.92    0.88  KAlSi3O8
-	K-mica           -2.79     10.18   12.97  KAl3Si3O10(OH)2
-	Kaolinite        -0.37      5.33    5.71  Al2Si2O5(OH)4
-	O2(g)            -9.55    -12.44   -2.89  O2
-	Quartz           -1.40     -5.38   -3.98  SiO2
-	SiO2(a)          -2.67     -5.38   -2.71  SiO2
-
-
-Reaction step 5.
-
-Using solution 1.	
-Using pure phase assemblage 1.	
-Using kinetics 1.	
-
-Kinetics 1.	
-
-	Time step: 1e+006 seconds  (Incremented time: 1.1111e+006 seconds)
-
-	Rate name       Delta Moles Total Moles   Reactant        Coefficient
-
-	K-feldspar      -1.265e-005  1.940e+000   K-feldspar                1
-
-----------------------------------User print-----------------------------------
-
-        Transition                 Time   K-feldspar      LA(K/H)   LA(H4SiO4) 
-                                            transfer 
-                                            (umoles) 
-A: Gibbsite                        1100  1.4048e-001  3.5642e-001 -6.3763e+000 
-B: Gibbsite  -> Kaolinite   1.7434e+005  2.2064e+000  2.5575e+000 -5.1950e+000 
-C: Gibbsite  -> Kaolinite   2.3929e+005  3.0284e+000  2.8317e+000 -5.1945e+000 
-
--------------------------------Phase assemblage--------------------------------
-
-                                                      Moles in assemblage
-Phase               SI  log IAP  log K(T, P)   Initial       Final       Delta
-
-Gibbsite         -0.59     7.45      8.05   1.144e-006           0 -1.144e-006
-K-mica           -0.28    12.69     12.97   0.000e+000           0  0.000e+000
-Kaolinite        -0.00     5.71      5.71   0.000e+000  6.730e-006  6.730e-006
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	Al               5.993e-007  5.993e-007
-	K                1.406e-005  1.406e-005
-	Si               2.872e-005  2.872e-005
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   8.987      Charge balance
-                                       pe  =   9.416      Adjusted to redox equilibrium
-       Specific Conductance (uS/cm, 25 oC) = 2
-                          Density (g/cm3)  =   0.99705
-                               Volume (L)  =   1.00297
-                        Activity of water  =   1.000
-                           Ionic strength  =  1.406e-005
-                       Mass of water (kg)  =  1.000e+000
-                 Total alkalinity (eq/kg)  =  1.586e-005
-                    Total carbon (mol/kg)  =  0.000e+000
-                       Total CO2 (mol/kg)  =  0.000e+000
-                      Temperature (deg C)  =  25.00
-                  Electrical balance (eq)  = -1.216e-009
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  = 823
-                                  Total H  = 1.110124e+002
-                                  Total O  = 5.550627e+001
-
-----------------------------Distribution of species----------------------------
-
-                                               Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
-
-   OH-            9.856e-006  9.813e-006    -5.006    -5.008    -0.002     -4.13
-   H+             1.036e-009  1.031e-009    -8.985    -8.987    -0.002      0.00
-   H2O            5.551e+001  1.000e+000     1.744    -0.000     0.000     18.07
-Al           5.993e-007
-   Al(OH)4-       5.990e-007  5.964e-007    -6.223    -6.224    -0.002     (0)  
-   Al(OH)3        3.264e-010  3.264e-010    -9.486    -9.486     0.000     (0)  
-   Al(OH)2+       2.295e-012  2.285e-012   -11.639   -11.641    -0.002     (0)  
-   AlOH+2         3.060e-016  3.007e-016   -15.514   -15.522    -0.008    -27.80
-   Al+3           3.247e-020  3.122e-020   -19.489   -19.506    -0.017    -44.52
-H(0)         2.218e-040
-   H2             1.109e-040  1.109e-040   -39.955   -39.955     0.000     28.61
-K            1.406e-005
-   K+             1.406e-005  1.400e-005    -4.852    -4.854    -0.002      8.98
-O(0)         6.780e-013
-   O2             3.390e-013  3.390e-013   -12.470   -12.470     0.000     30.40
-Si           2.872e-005
-   H4SiO4         2.511e-005  2.511e-005    -4.600    -4.600     0.000     52.08
-   H3SiO4-        3.606e-006  3.590e-006    -5.443    -5.445    -0.002     27.95
-   H2SiO4-2       2.409e-010  2.368e-010    -9.618    -9.626    -0.008     (0)  
-
-------------------------------Saturation indices-------------------------------
-
-	Phase               SI   log IAP   log K(298 K,   1 atm)
-
-	Al(OH)3(a)       -3.35      7.45   10.80  Al(OH)3
-	Chalcedony       -1.05     -4.60   -3.55  SiO2
-	Gibbsite         -0.59      7.45    8.05  Al(OH)3
-	H2(g)           -36.85    -39.96   -3.10  H2
-	H2O(g)           -1.50     -0.00    1.50  H2O
-	K-feldspar       -3.09     -2.21    0.88  KAlSi3O8
-	K-mica           -0.28     12.69   12.97  KAl3Si3O10(OH)2
-	Kaolinite        -0.00      5.71    5.71  Al2Si2O5(OH)4
-	O2(g)            -9.58    -12.47   -2.89  O2
-	Quartz           -0.62     -4.60   -3.98  SiO2
-	SiO2(a)          -1.89     -4.60   -2.71  SiO2
-
-
-Reaction step 6.
-
-Using solution 1.	
-Using pure phase assemblage 1.	
-Using kinetics 1.	
-
-Kinetics 1.	
-
-	Time step: 1e+007 seconds  (Incremented time: 1.11111e+007 seconds)
-
-	Rate name       Delta Moles Total Moles   Reactant        Coefficient
-
-	K-feldspar      -1.126e-004  1.940e+000   K-feldspar                1
-
-----------------------------------User print-----------------------------------
-
-        Transition                 Time   K-feldspar      LA(K/H)   LA(H4SiO4) 
-                                            transfer 
-                                            (umoles) 
-A: Gibbsite                        1100  1.4048e-001  3.5642e-001 -6.3763e+000 
-B: Gibbsite  -> Kaolinite   1.7434e+005  2.2064e+000  2.5575e+000 -5.1950e+000 
-C: Gibbsite  -> Kaolinite   2.3929e+005  3.0284e+000  2.8317e+000 -5.1945e+000 
-D: Kaolinite -> K-mica      1.5967e+006  2.0194e+001  4.4080e+000 -4.4630e+000 
-E: Kaolinite -> K-mica      2.6017e+006  3.2848e+001  4.4087e+000 -4.2499e+000 
-
--------------------------------Phase assemblage--------------------------------
-
-                                                      Moles in assemblage
-Phase               SI  log IAP  log K(T, P)   Initial       Final       Delta
-
-Gibbsite         -1.76     6.29      8.05   0.000e+000           0  0.000e+000
-K-mica           -0.00    12.97     12.97   0.000e+000  4.218e-005  4.218e-005
-Kaolinite        -0.57     5.14      5.71   6.730e-006           0 -6.730e-006
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	Al               9.244e-008  9.244e-008
-	K                8.445e-005  8.445e-005
-	Si               2.534e-004  2.533e-004
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   9.338      Charge balance
-                                       pe  =   9.073      Adjusted to redox equilibrium
-       Specific Conductance (uS/cm, 25 oC) = 10
-                          Density (g/cm3)  =   0.99706
-                               Volume (L)  =   1.00298
-                        Activity of water  =   1.000
-                           Ionic strength  =  8.446e-005
-                       Mass of water (kg)  =  1.000e+000
-                 Total alkalinity (eq/kg)  =  8.473e-005
-                    Total carbon (mol/kg)  =  0.000e+000
-                       Total CO2 (mol/kg)  =  0.000e+000
-                      Temperature (deg C)  =  25.00
-                  Electrical balance (eq)  = -1.216e-009
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  = 7480
-                                  Total H  = 1.110123e+002
-                                  Total O  = 5.550672e+001
-
-----------------------------Distribution of species----------------------------
-
-                                               Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
-
-   OH-            2.227e-005  2.204e-005    -4.652    -4.657    -0.005     -4.13
-   H+             4.641e-010  4.593e-010    -9.333    -9.338    -0.005      0.00
-   H2O            5.551e+001  1.000e+000     1.744    -0.000     0.000     18.07
-Al           9.244e-008
-   Al(OH)4-       9.242e-008  9.144e-008    -7.034    -7.039    -0.005     (0)  
-   Al(OH)3        2.228e-011  2.228e-011   -10.652   -10.652     0.000     (0)  
-   Al(OH)2+       7.020e-014  6.946e-014   -13.154   -13.158    -0.005     (0)  
-   AlOH+2         4.247e-018  4.070e-018   -17.372   -17.390    -0.018    -27.78
-   Al+3           2.069e-022  1.882e-022   -21.684   -21.725    -0.041    -44.48
-H(0)         2.131e-040
-   H2             1.066e-040  1.066e-040   -39.972   -39.972     0.000     28.61
-K            8.445e-005
-   K+             8.445e-005  8.355e-005    -4.073    -4.078    -0.005      8.99
-O(0)         7.342e-013
-   O2             3.671e-013  3.671e-013   -12.435   -12.435     0.000     30.40
-Si           2.534e-004
-   H4SiO4         1.913e-004  1.913e-004    -3.718    -3.718     0.000     52.08
-   H3SiO4-        6.207e-005  6.141e-005    -4.207    -4.212    -0.005     27.95
-   H2SiO4-2       9.490e-009  9.095e-009    -8.023    -8.041    -0.018     (0)  
-
-------------------------------Saturation indices-------------------------------
-
-	Phase               SI   log IAP   log K(298 K,   1 atm)
-
-	Al(OH)3(a)       -4.51      6.29   10.80  Al(OH)3
-	Chalcedony       -0.17     -3.72   -3.55  SiO2
-	Gibbsite         -1.76      6.29    8.05  Al(OH)3
-	H2(g)           -36.87    -39.97   -3.10  H2
-	H2O(g)           -1.50     -0.00    1.50  H2O
-	K-feldspar       -0.48      0.39    0.88  KAlSi3O8
-	K-mica           -0.00     12.97   12.97  KAl3Si3O10(OH)2
-	Kaolinite        -0.57      5.14    5.71  Al2Si2O5(OH)4
-	O2(g)            -9.54    -12.44   -2.89  O2
-	Quartz            0.26     -3.72   -3.98  SiO2
-	SiO2(a)          -1.01     -3.72   -2.71  SiO2
-
-
-Reaction step 7.
-
-Using solution 1.	
-Using pure phase assemblage 1.	
-Using kinetics 1.	
-
-Kinetics 1.	
-
-	Time step: 1e+008 seconds  (Incremented time: 1.11111e+008 seconds)
-
-	Rate name       Delta Moles Total Moles   Reactant        Coefficient
-
-	K-feldspar      -6.428e-005  1.940e+000   K-feldspar                1
-
-----------------------------------User print-----------------------------------
-
-        Transition                 Time   K-feldspar      LA(K/H)   LA(H4SiO4) 
-                                            transfer 
-                                            (umoles) 
-A: Gibbsite                        1100  1.4048e-001  3.5642e-001 -6.3763e+000 
-B: Gibbsite  -> Kaolinite   1.7434e+005  2.2064e+000  2.5575e+000 -5.1950e+000 
-C: Gibbsite  -> Kaolinite   2.3929e+005  3.0284e+000  2.8317e+000 -5.1945e+000 
-D: Kaolinite -> K-mica      1.5967e+006  2.0194e+001  4.4080e+000 -4.4630e+000 
-E: Kaolinite -> K-mica      2.6017e+006  3.2848e+001  4.4087e+000 -4.2499e+000 
-F: K-mica    -> K-feldspar  4.7638e+007  1.9074e+002  5.4868e+000 -3.5536e+000 
-
--------------------------------Phase assemblage--------------------------------
-
-                                                      Moles in assemblage
-Phase               SI  log IAP  log K(T, P)   Initial       Final       Delta
-
-Gibbsite         -2.00     6.05      8.05   0.000e+000           0  0.000e+000
-K-mica            0.00    12.97     12.97   4.218e-005  6.362e-005  2.144e-005
-Kaolinite        -0.72     4.99      5.71   0.000e+000           0  0.000e+000
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	Al               5.973e-008  5.973e-008
-	K                1.273e-004  1.273e-004
-	Si               3.819e-004  3.819e-004
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   9.388      Charge balance
-                                       pe  =   9.034      Adjusted to redox equilibrium
-       Specific Conductance (uS/cm, 25 oC) = 14
-                          Density (g/cm3)  =   0.99707
-                               Volume (L)  =   1.00298
-                        Activity of water  =   1.000
-                           Ionic strength  =  1.273e-004
-                       Mass of water (kg)  =  1.000e+000
-                 Total alkalinity (eq/kg)  =  1.275e-004
-                    Total carbon (mol/kg)  =  0.000e+000
-                       Total CO2 (mol/kg)  =  0.000e+000
-                      Temperature (deg C)  =  25.00
-                  Electrical balance (eq)  = -1.216e-009
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  = 4540
-                                  Total H  = 1.110123e+002
-                                  Total O  = 5.550698e+001
-
-----------------------------Distribution of species----------------------------
-
-                                               Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
-
-   OH-            2.506e-005  2.474e-005    -4.601    -4.607    -0.006     -4.13
-   H+             4.144e-010  4.091e-010    -9.383    -9.388    -0.006      0.00
-   H2O            5.551e+001  1.000e+000     1.744    -0.000     0.000     18.07
-Al           5.973e-008
-   Al(OH)4-       5.972e-008  5.895e-008    -7.224    -7.230    -0.006     (0)  
-   Al(OH)3        1.280e-011  1.280e-011   -10.893   -10.893     0.000     (0)  
-   Al(OH)2+       3.600e-014  3.553e-014   -13.444   -13.449    -0.006     (0)  
-   AlOH+2         1.954e-018  1.855e-018   -17.709   -17.732    -0.023    -27.77
-   Al+3           8.576e-023  7.641e-023   -22.067   -22.117    -0.050    -44.46
-H(0)         2.027e-040
-   H2             1.014e-040  1.014e-040   -39.994   -39.994     0.000     28.61
-K            1.273e-004
-   K+             1.273e-004  1.256e-004    -3.895    -3.901    -0.006      8.99
-O(0)         8.115e-013
-   O2             4.057e-013  4.058e-013   -12.392   -12.392     0.000     30.40
-Si           3.819e-004
-   H4SiO4         2.797e-004  2.797e-004    -3.553    -3.553     0.000     52.08
-   H3SiO4-        1.021e-004  1.008e-004    -3.991    -3.996    -0.006     27.95
-   H2SiO4-2       1.765e-008  1.676e-008    -7.753    -7.776    -0.023     (0)  
-
-------------------------------Saturation indices-------------------------------
-
-	Phase               SI   log IAP   log K(298 K,   1 atm)
-
-	Al(OH)3(a)       -4.75      6.05   10.80  Al(OH)3
-	Chalcedony       -0.00     -3.55   -3.55  SiO2
-	Gibbsite         -2.00      6.05    8.05  Al(OH)3
-	H2(g)           -36.89    -39.99   -3.10  H2
-	H2O(g)           -1.50     -0.00    1.50  H2O
-	K-feldspar       -0.00      0.87    0.88  KAlSi3O8
-	K-mica            0.00     12.97   12.97  KAl3Si3O10(OH)2
-	Kaolinite        -0.72      4.99    5.71  Al2Si2O5(OH)4
-	O2(g)            -9.50    -12.39   -2.89  O2
-	Quartz            0.43     -3.55   -3.98  SiO2
-	SiO2(a)          -0.84     -3.55   -2.71  SiO2
-
-
-------------------
-End of simulation.
-------------------
-
--------------------------------------
-Reading input data for simulation 10.
--------------------------------------
-
-	PRINT
-	 user_print false
-	PHASES
-	 K_H
-	 KH = K+ - H+
-	 no_check
-	USER_GRAPH
-	-initial_solutions true
-	 10 PLOT_XY LA("H4SiO4"), SI("K_H"), color = Black, symbol = None 
-	SOLUTION 1
-	 pH 11
-	 K 1 K_H 8
-	 Al 1 Gibbsite
-	 Si 1 K-mica
-	SOLUTION 2
-	 pH 7
-	 K 1 K-mica
-	 Al 1 Gibbsite
-	 Si 1 Kaolinite
-	SOLUTION 3
-	 pH 7
-	 K 1 K-mica
-	 Al 1 K-feldspar
-	 Si 1 Kaolinite
-	SOLUTION 4
-	 pH 7
-	 K 1 K_H -1
-	 Al 1 Kaolinite
-	 Si 1 K-feldspar
-	END
--------------------------------------------
-Beginning of initial solution calculations.
--------------------------------------------
-
-Initial solution 1.	
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	Al               2.515e-004  2.515e-004  Equilibrium with Gibbsite
-	K                1.039e-003  1.039e-003  Equilibrium with K_H
-	Si               6.661e-006  6.661e-006  Equilibrium with K-mica
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =  11.000    
-                                       pe  =   4.000    
-       Specific Conductance (uS/cm, 25 oC) = 278
-                          Density (g/cm3)  =   0.99712
-                               Volume (L)  =   1.00297
-                        Activity of water  =   1.000
-                           Ionic strength  =  1.175e-003
-                       Mass of water (kg)  =  1.000e+000
-                 Total alkalinity (eq/kg)  =  2.064e-003
-                    Total carbon (mol/kg)  =  0.000e+000
-                       Total CO2 (mol/kg)  =  0.000e+000
-                      Temperature (deg C)  =  25.00
-                  Electrical balance (eq)  = -2.704e-004
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  = -11.51
-                               Iterations  =   5
-                                  Total H  = 1.110145e+002
-                                  Total O  = 5.550830e+001
-
-----------------------------Distribution of species----------------------------
-
-                                               Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
-
-   OH-            1.052e-003  1.012e-003    -2.978    -2.995    -0.017     -4.10
-   H+             1.037e-011  1.000e-011   -10.984   -11.000    -0.016      0.00
-   H2O            5.551e+001  1.000e+000     1.744    -0.000     0.000     18.07
-Al           2.515e-004
-   Al(OH)4-       2.515e-004  2.420e-004    -3.600    -3.616    -0.017     (0)  
-   Al(OH)3        1.284e-009  1.284e-009    -8.892    -8.891     0.000     (0)  
-   Al(OH)2+       9.053e-014  8.715e-014   -13.043   -13.060    -0.016     (0)  
-   AlOH+2         1.294e-019  1.112e-019   -18.888   -18.954    -0.066    -27.69
-   Al+3           1.556e-025  1.120e-025   -24.808   -24.951    -0.143    -44.29
-H(0)         1.416e-033
-   H2             7.078e-034  7.079e-034   -33.150   -33.150     0.000     28.61
-K            1.039e-003
-   K+             1.039e-003  1.000e-003    -2.983    -3.000    -0.017      9.01
-O(0)         1.663e-026
-   O2             8.315e-027  8.317e-027   -26.080   -26.080     0.000     30.40
-Si           6.661e-006
-   H3SiO4-        6.208e-006  5.974e-006    -5.207    -5.224    -0.017     27.98
-   H4SiO4         4.050e-007  4.051e-007    -6.393    -6.392     0.000     52.08
-   H2SiO4-2       4.730e-008  4.064e-008    -7.325    -7.391    -0.066     (0)  
-
-------------------------------Saturation indices-------------------------------
-
-	Phase               SI   log IAP   log K(298 K,   1 atm)
-
-	Al(OH)3(a)       -2.75      8.05   10.80  Al(OH)3
-	Chalcedony       -2.84     -6.39   -3.55  SiO2
-	Gibbsite         -0.00      8.05    8.05  Al(OH)3
-	H2(g)           -30.05    -33.15   -3.10  H2
-	H2O(g)           -1.50     -0.00    1.50  H2O
-	K-feldspar       -4.00     -3.13    0.88  KAlSi3O8
-	K-mica           -0.00     12.97   12.97  KAl3Si3O10(OH)2
-	K_H               8.00      8.00    0.00  KH
-	Kaolinite        -2.39      3.31    5.71  Al2Si2O5(OH)4
-	O2(g)           -23.19    -26.08   -2.89  O2
-	Quartz           -2.41     -6.39   -3.98  SiO2
-	SiO2(a)          -3.68     -6.39   -2.71  SiO2
-
-
-Initial solution 2.	
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	Al               2.741e-008  2.741e-008  Equilibrium with Gibbsite
-	K                2.666e-003  2.666e-003  Equilibrium with K-mica
-	Si               6.390e-006  6.390e-006  Equilibrium with Kaolinite
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   7.000    
-                                       pe  =   4.000    
-       Specific Conductance (uS/cm, 25 oC) = 191
-                          Density (g/cm3)  =   0.99712
-                               Volume (L)  =   1.00299
-                        Activity of water  =   1.000
-                           Ionic strength  =  1.333e-003
-                       Mass of water (kg)  =  1.000e+000
-                 Total alkalinity (eq/kg)  =  1.178e-007
-                    Total carbon (mol/kg)  =  0.000e+000
-                       Total CO2 (mol/kg)  =  0.000e+000
-                      Temperature (deg C)  =  25.00
-                  Electrical balance (eq)  =  2.666e-003
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  99.99
-                               Iterations  =   7
-                                  Total H  = 1.110125e+002
-                                  Total O  = 5.550624e+001
-
-----------------------------Distribution of species----------------------------
-
-                                               Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
-
-   OH-            1.055e-007  1.012e-007    -6.977    -6.995    -0.018     -4.10
-   H+             1.039e-007  1.000e-007    -6.983    -7.000    -0.017      0.00
-   H2O            5.551e+001  1.000e+000     1.744    -0.000     0.000     18.07
-Al           2.741e-008
-   Al(OH)4-       2.521e-008  2.420e-008    -7.598    -7.616    -0.018     (0)  
-   Al(OH)3        1.284e-009  1.284e-009    -8.892    -8.891     0.000     (0)  
-   Al(OH)2+       9.074e-010  8.716e-010    -9.042    -9.060    -0.017     (0)  
-   AlOH+2         1.306e-011  1.112e-011   -10.884   -10.954    -0.070    -27.68
-   Al+3           1.586e-013  1.120e-013   -12.800   -12.951    -0.151    -44.27
-H(0)         1.415e-025
-   H2             7.077e-026  7.079e-026   -25.150   -25.150     0.000     28.61
-K            2.666e-003
-   K+             2.666e-003  2.558e-003    -2.574    -2.592    -0.018      9.01
-O(0)         0.000e+000
-   O2             0.000e+000  0.000e+000   -42.080   -42.080     0.000     30.40
-Si           6.390e-006
-   H4SiO4         6.380e-006  6.382e-006    -5.195    -5.195     0.000     52.08
-   H3SiO4-        9.803e-009  9.410e-009    -8.009    -8.026    -0.018     27.98
-   H2SiO4-2       7.520e-015  6.401e-015   -14.124   -14.194    -0.070     (0)  
-
-------------------------------Saturation indices-------------------------------
-
-	Phase               SI   log IAP   log K(298 K,   1 atm)
-
-	Al(OH)3(a)       -2.75      8.05   10.80  Al(OH)3
-	Chalcedony       -1.64     -5.20   -3.55  SiO2
-	Gibbsite         -0.00      8.05    8.05  Al(OH)3
-	H2(g)           -22.05    -25.15   -3.10  H2
-	H2O(g)           -1.50     -0.00    1.50  H2O
-	K-feldspar       -4.00     -3.13    0.88  KAlSi3O8
-	K-mica            0.00     12.97   12.97  KAl3Si3O10(OH)2
-	K_H               4.41      4.41    0.00  KH
-	Kaolinite        -0.00      5.71    5.71  Al2Si2O5(OH)4
-	O2(g)           -39.19    -42.08   -2.89  O2
-	Quartz           -1.21     -5.20   -3.98  SiO2
-	SiO2(a)          -2.48     -5.20   -2.71  SiO2
-
-
-Initial solution 3.	
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	Al               2.731e-010  2.731e-010  Equilibrium with K-feldspar
-	K                2.666e-003  2.666e-003  Equilibrium with K-mica
-	Si               6.412e-004  6.412e-004  Equilibrium with Kaolinite
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   7.000    
-                                       pe  =   4.000    
-       Specific Conductance (uS/cm, 25 oC) = 191
-                          Density (g/cm3)  =   0.99715
-                               Volume (L)  =   1.00304
-                        Activity of water  =   1.000
-                           Ionic strength  =  1.333e-003
-                       Mass of water (kg)  =  1.000e+000
-                 Total alkalinity (eq/kg)  =  9.863e-007
-                    Total carbon (mol/kg)  =  0.000e+000
-                       Total CO2 (mol/kg)  =  0.000e+000
-                      Temperature (deg C)  =  25.00
-                  Electrical balance (eq)  =  2.665e-003
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  99.92
-                               Iterations  =   7
-                                  Total H  = 1.110150e+002
-                                  Total O  = 5.550878e+001
-
-----------------------------Distribution of species----------------------------
-
-                                               Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
-
-   OH-            1.055e-007  1.012e-007    -6.977    -6.995    -0.018     -4.10
-   H+             1.039e-007  1.000e-007    -6.983    -7.000    -0.017      0.00
-   H2O            5.551e+001  9.999e-001     1.744    -0.000     0.000     18.07
-Al           2.731e-010
-   Al(OH)4-       2.512e-010  2.412e-010    -9.600    -9.618    -0.018     (0)  
-   Al(OH)3        1.279e-011  1.280e-011   -10.893   -10.893     0.000     (0)  
-   Al(OH)2+       9.042e-012  8.685e-012   -11.044   -11.061    -0.017     (0)  
-   AlOH+2         1.302e-013  1.108e-013   -12.885   -12.955    -0.070    -27.68
-   Al+3           1.581e-015  1.116e-015   -14.801   -14.952    -0.151    -44.27
-H(0)         1.415e-025
-   H2             7.077e-026  7.079e-026   -25.150   -25.150     0.000     28.61
-K            2.666e-003
-   K+             2.666e-003  2.558e-003    -2.574    -2.592    -0.018      9.01
-O(0)         0.000e+000
-   O2             0.000e+000  0.000e+000   -42.080   -42.080     0.000     30.40
-Si           6.412e-004
-   H4SiO4         6.402e-004  6.404e-004    -3.194    -3.194     0.000     52.08
-   H3SiO4-        9.837e-007  9.443e-007    -6.007    -6.025    -0.018     27.98
-   H2SiO4-2       7.546e-013  6.423e-013   -12.122   -12.192    -0.070     (0)  
-
-------------------------------Saturation indices-------------------------------
-
-	Phase               SI   log IAP   log K(298 K,   1 atm)
-
-	Al(OH)3(a)       -4.75      6.05   10.80  Al(OH)3
-	Chalcedony        0.36     -3.19   -3.55  SiO2
-	Gibbsite         -2.00      6.05    8.05  Al(OH)3
-	H2(g)           -22.05    -25.15   -3.10  H2
-	H2O(g)           -1.50     -0.00    1.50  H2O
-	K-feldspar        0.00      0.88    0.88  KAlSi3O8
-	K-mica           -0.00     12.97   12.97  KAl3Si3O10(OH)2
-	K_H               4.41      4.41    0.00  KH
-	Kaolinite        -0.00      5.71    5.71  Al2Si2O5(OH)4
-	O2(g)           -39.19    -42.08   -2.89  O2
-	Quartz            0.79     -3.19   -3.98  SiO2
-	SiO2(a)          -0.48     -3.19   -2.71  SiO2
-
-
-Initial solution 4.	
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	Al               5.251e-013  5.251e-013  Equilibrium with Kaolinite
-	K                1.018e-008  1.018e-008  Equilibrium with K_H
-	Si               3.205e-001  3.205e-001  Equilibrium with K-feldspar
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   7.000    
-                                       pe  =   4.000    
-       Specific Conductance (uS/cm, 25 oC) = 0
-                          Density (g/cm3)  =   1.01094
-                               Volume (L)  =   1.02979
-                        Activity of water  =   0.995
-                           Ionic strength  =  2.403e-004
-                       Mass of water (kg)  =  1.000e+000
-                 Total alkalinity (eq/kg)  =  4.803e-004
-                    Total carbon (mol/kg)  =  0.000e+000
-                       Total CO2 (mol/kg)  =  0.000e+000
-                      Temperature (deg C)  =  25.00
-                  Electrical balance (eq)  = -4.803e-004
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  = -99.95
-                               Iterations  =  10
-                                  Total H  = 1.122938e+002
-                                  Total O  = 5.678810e+001
-
-----------------------------Distribution of species----------------------------
-
-                                               Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
-
-   OH-            1.025e-007  1.007e-007    -6.989    -6.997    -0.008     -4.12
-   H+             1.018e-007  1.000e-007    -6.992    -7.000    -0.008      0.00
-   H2O            5.551e+001  9.946e-001     1.744    -0.002     0.000     18.07
-Al           5.251e-013
-   Al(OH)4-       4.821e-013  4.736e-013   -12.317   -12.325    -0.008     (0)  
-   Al(OH)3        2.526e-014  2.526e-014   -13.598   -13.597     0.000     (0)  
-   Al(OH)2+       1.755e-014  1.724e-014   -13.756   -13.763    -0.008     (0)  
-   AlOH+2         2.374e-016  2.212e-016   -15.624   -15.655    -0.031    -27.75
-   Al+3           2.619e-018  2.239e-018   -17.582   -17.650    -0.068    -44.43
-H(0)         1.416e-025
-   H2             7.079e-026  7.079e-026   -25.150   -25.150     0.000     28.61
-K            1.018e-008
-   K+             1.018e-008  1.000e-008    -7.992    -8.000    -0.008      8.99
-O(0)         0.000e+000
-   O2             0.000e+000  0.000e+000   -42.085   -42.085     0.000     30.40
-Si           3.205e-001
-   H4SiO4         3.200e-001  3.200e-001    -0.495    -0.495     0.000     52.08
-   H3SiO4-        4.803e-004  4.719e-004    -3.318    -3.326    -0.008     27.96
-   H2SiO4-2       3.445e-010  3.210e-010    -9.463    -9.494    -0.031     (0)  
-
-------------------------------Saturation indices-------------------------------
-
-	Phase               SI   log IAP   log K(298 K,   1 atm)
-
-	Al(OH)3(a)       -7.46      3.34   10.80  Al(OH)3
-	Chalcedony        3.06     -0.49   -3.55  SiO2
-	Gibbsite         -4.71      3.34    8.05  Al(OH)3
-	H2(g)           -22.05    -25.15   -3.10  H2
-	H2O(g)           -1.51     -0.00    1.50  H2O
-	K-feldspar        0.00      0.88    0.88  KAlSi3O8
-	K-mica           -5.40      7.57   12.97  KAl3Si3O10(OH)2
-	K_H              -1.00     -1.00    0.00  KH
-	Kaolinite        -0.00      5.71    5.71  Al2Si2O5(OH)4
-	O2(g)           -39.19    -42.08   -2.89  O2
-	Quartz            3.49     -0.49   -3.98  SiO2
-	SiO2(a)           2.22     -0.49   -2.71  SiO2
-
-
-------------------
-End of simulation.
-------------------
-
--------------------------------------
-Reading input data for simulation 11.
--------------------------------------
-
-	USER_GRAPH
-	 10 PLOT_XY LA("H4SiO4"), SI("K_H"), color = Black, symbol = None 
-	SOLUTION 1
-	 pH 11
-	 K 1 K_H 8
-	 Al 1 K-feldspar
-	 Si 1 K-mica
-	SOLUTION 2
-	 pH 7
-	 K 1 K-mica
-	 Al 1 K-feldspar
-	 Si 1 Kaolinite
-	SOLUTION 3
-	 pH 7
-	 K 1 K-mica
-	 Al 1 Gibbsite
-	 Si 1 Kaolinite
-	SOLUTION 4
-	 pH 7
-	 K 1 K_H -1
-	 Al 1 Gibbsite
-	 Si 1 Kaolinite
-	END 
--------------------------------------------
-Beginning of initial solution calculations.
--------------------------------------------
-
-Initial solution 1.	
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	Al               2.513e-006  2.513e-006  Equilibrium with K-feldspar
-	K                1.043e-003  1.043e-003  Equilibrium with K_H
-	Si               6.703e-004  6.703e-004  Equilibrium with K-mica
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =  11.000    
-                                       pe  =   4.000    
-       Specific Conductance (uS/cm, 25 oC) = 278
-                          Density (g/cm3)  =   0.99714
-                               Volume (L)  =   1.00301
-                        Activity of water  =   1.000
-                           Ionic strength  =  1.372e-003
-                       Mass of water (kg)  =  1.000e+000
-                 Total alkalinity (eq/kg)  =  1.700e-003
-                    Total carbon (mol/kg)  =  0.000e+000
-                       Total CO2 (mol/kg)  =  0.000e+000
-                      Temperature (deg C)  =  25.00
-                  Electrical balance (eq)  = -6.497e-004
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  = -23.76
-                               Iterations  =   5
-                                  Total H  = 1.110155e+002
-                                  Total O  = 5.550996e+001
-
-----------------------------Distribution of species----------------------------
-
-                                               Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
-
-   OH-            1.055e-003  1.012e-003    -2.977    -2.995    -0.018     -4.10
-   H+             1.040e-011  1.000e-011   -10.983   -11.000    -0.017      0.00
-   H2O            5.551e+001  1.000e+000     1.744    -0.000     0.000     18.07
-Al           2.513e-006
-   Al(OH)4-       2.513e-006  2.412e-006    -5.600    -5.618    -0.018     (0)  
-   Al(OH)3        1.279e-011  1.280e-011   -10.893   -10.893     0.000     (0)  
-   Al(OH)2+       9.047e-016  8.685e-016   -15.043   -15.061    -0.018     (0)  
-   AlOH+2         1.305e-021  1.108e-021   -20.884   -20.955    -0.071    -27.68
-   Al+3           1.588e-027  1.116e-027   -26.799   -26.952    -0.153    -44.27
-H(0)         1.415e-033
-   H2             7.077e-034  7.079e-034   -33.150   -33.150     0.000     28.61
-K            1.043e-003
-   K+             1.043e-003  1.000e-003    -2.982    -3.000    -0.018      9.01
-O(0)         1.663e-026
-   O2             8.314e-027  8.317e-027   -26.080   -26.080     0.000     30.40
-Si           6.703e-004
-   H3SiO4-        6.249e-004  5.995e-004    -3.204    -3.222    -0.018     27.98
-   H4SiO4         4.064e-005  4.066e-005    -4.391    -4.391     0.000     52.08
-   H2SiO4-2       4.801e-006  4.078e-006    -5.319    -5.390    -0.071     (0)  
-
-------------------------------Saturation indices-------------------------------
-
-	Phase               SI   log IAP   log K(298 K,   1 atm)
-
-	Al(OH)3(a)       -4.75      6.05   10.80  Al(OH)3
-	Chalcedony       -0.84     -4.39   -3.55  SiO2
-	Gibbsite         -2.00      6.05    8.05  Al(OH)3
-	H2(g)           -30.05    -33.15   -3.10  H2
-	H2O(g)           -1.50     -0.00    1.50  H2O
-	K-feldspar        0.00      0.88    0.88  KAlSi3O8
-	K-mica           -0.00     12.97   12.97  KAl3Si3O10(OH)2
-	K_H               8.00      8.00    0.00  KH
-	Kaolinite        -2.39      3.31    5.71  Al2Si2O5(OH)4
-	O2(g)           -23.19    -26.08   -2.89  O2
-	Quartz           -0.41     -4.39   -3.98  SiO2
-	SiO2(a)          -1.68     -4.39   -2.71  SiO2
-
-
-Initial solution 2.	
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	Al               2.731e-010  2.731e-010  Equilibrium with K-feldspar
-	K                2.666e-003  2.666e-003  Equilibrium with K-mica
-	Si               6.412e-004  6.412e-004  Equilibrium with Kaolinite
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   7.000    
-                                       pe  =   4.000    
-       Specific Conductance (uS/cm, 25 oC) = 191
-                          Density (g/cm3)  =   0.99715
-                               Volume (L)  =   1.00304
-                        Activity of water  =   1.000
-                           Ionic strength  =  1.333e-003
-                       Mass of water (kg)  =  1.000e+000
-                 Total alkalinity (eq/kg)  =  9.863e-007
-                    Total carbon (mol/kg)  =  0.000e+000
-                       Total CO2 (mol/kg)  =  0.000e+000
-                      Temperature (deg C)  =  25.00
-                  Electrical balance (eq)  =  2.665e-003
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  99.92
-                               Iterations  =   7
-                                  Total H  = 1.110150e+002
-                                  Total O  = 5.550878e+001
-
-----------------------------Distribution of species----------------------------
-
-                                               Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
-
-   OH-            1.055e-007  1.012e-007    -6.977    -6.995    -0.018     -4.10
-   H+             1.039e-007  1.000e-007    -6.983    -7.000    -0.017      0.00
-   H2O            5.551e+001  9.999e-001     1.744    -0.000     0.000     18.07
-Al           2.731e-010
-   Al(OH)4-       2.512e-010  2.412e-010    -9.600    -9.618    -0.018     (0)  
-   Al(OH)3        1.279e-011  1.280e-011   -10.893   -10.893     0.000     (0)  
-   Al(OH)2+       9.042e-012  8.685e-012   -11.044   -11.061    -0.017     (0)  
-   AlOH+2         1.302e-013  1.108e-013   -12.885   -12.955    -0.070    -27.68
-   Al+3           1.581e-015  1.116e-015   -14.801   -14.952    -0.151    -44.27
-H(0)         1.415e-025
-   H2             7.077e-026  7.079e-026   -25.150   -25.150     0.000     28.61
-K            2.666e-003
-   K+             2.666e-003  2.558e-003    -2.574    -2.592    -0.018      9.01
-O(0)         0.000e+000
-   O2             0.000e+000  0.000e+000   -42.080   -42.080     0.000     30.40
-Si           6.412e-004
-   H4SiO4         6.402e-004  6.404e-004    -3.194    -3.194     0.000     52.08
-   H3SiO4-        9.837e-007  9.443e-007    -6.007    -6.025    -0.018     27.98
-   H2SiO4-2       7.546e-013  6.423e-013   -12.122   -12.192    -0.070     (0)  
-
-------------------------------Saturation indices-------------------------------
-
-	Phase               SI   log IAP   log K(298 K,   1 atm)
-
-	Al(OH)3(a)       -4.75      6.05   10.80  Al(OH)3
-	Chalcedony        0.36     -3.19   -3.55  SiO2
-	Gibbsite         -2.00      6.05    8.05  Al(OH)3
-	H2(g)           -22.05    -25.15   -3.10  H2
-	H2O(g)           -1.50     -0.00    1.50  H2O
-	K-feldspar        0.00      0.88    0.88  KAlSi3O8
-	K-mica           -0.00     12.97   12.97  KAl3Si3O10(OH)2
-	K_H               4.41      4.41    0.00  KH
-	Kaolinite        -0.00      5.71    5.71  Al2Si2O5(OH)4
-	O2(g)           -39.19    -42.08   -2.89  O2
-	Quartz            0.79     -3.19   -3.98  SiO2
-	SiO2(a)          -0.48     -3.19   -2.71  SiO2
-
-
-Initial solution 3.	
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	Al               2.741e-008  2.741e-008  Equilibrium with Gibbsite
-	K                2.666e-003  2.666e-003  Equilibrium with K-mica
-	Si               6.390e-006  6.390e-006  Equilibrium with Kaolinite
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   7.000    
-                                       pe  =   4.000    
-       Specific Conductance (uS/cm, 25 oC) = 191
-                          Density (g/cm3)  =   0.99712
-                               Volume (L)  =   1.00299
-                        Activity of water  =   1.000
-                           Ionic strength  =  1.333e-003
-                       Mass of water (kg)  =  1.000e+000
-                 Total alkalinity (eq/kg)  =  1.178e-007
-                    Total carbon (mol/kg)  =  0.000e+000
-                       Total CO2 (mol/kg)  =  0.000e+000
-                      Temperature (deg C)  =  25.00
-                  Electrical balance (eq)  =  2.666e-003
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  99.99
-                               Iterations  =   7
-                                  Total H  = 1.110125e+002
-                                  Total O  = 5.550624e+001
-
-----------------------------Distribution of species----------------------------
-
-                                               Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
-
-   OH-            1.055e-007  1.012e-007    -6.977    -6.995    -0.018     -4.10
-   H+             1.039e-007  1.000e-007    -6.983    -7.000    -0.017      0.00
-   H2O            5.551e+001  1.000e+000     1.744    -0.000     0.000     18.07
-Al           2.741e-008
-   Al(OH)4-       2.521e-008  2.420e-008    -7.598    -7.616    -0.018     (0)  
-   Al(OH)3        1.284e-009  1.284e-009    -8.892    -8.891     0.000     (0)  
-   Al(OH)2+       9.074e-010  8.716e-010    -9.042    -9.060    -0.017     (0)  
-   AlOH+2         1.306e-011  1.112e-011   -10.884   -10.954    -0.070    -27.68
-   Al+3           1.586e-013  1.120e-013   -12.800   -12.951    -0.151    -44.27
-H(0)         1.415e-025
-   H2             7.077e-026  7.079e-026   -25.150   -25.150     0.000     28.61
-K            2.666e-003
-   K+             2.666e-003  2.558e-003    -2.574    -2.592    -0.018      9.01
-O(0)         0.000e+000
-   O2             0.000e+000  0.000e+000   -42.080   -42.080     0.000     30.40
-Si           6.390e-006
-   H4SiO4         6.380e-006  6.382e-006    -5.195    -5.195     0.000     52.08
-   H3SiO4-        9.803e-009  9.410e-009    -8.009    -8.026    -0.018     27.98
-   H2SiO4-2       7.520e-015  6.401e-015   -14.124   -14.194    -0.070     (0)  
-
-------------------------------Saturation indices-------------------------------
-
-	Phase               SI   log IAP   log K(298 K,   1 atm)
-
-	Al(OH)3(a)       -2.75      8.05   10.80  Al(OH)3
-	Chalcedony       -1.64     -5.20   -3.55  SiO2
-	Gibbsite         -0.00      8.05    8.05  Al(OH)3
-	H2(g)           -22.05    -25.15   -3.10  H2
-	H2O(g)           -1.50     -0.00    1.50  H2O
-	K-feldspar       -4.00     -3.13    0.88  KAlSi3O8
-	K-mica            0.00     12.97   12.97  KAl3Si3O10(OH)2
-	K_H               4.41      4.41    0.00  KH
-	Kaolinite        -0.00      5.71    5.71  Al2Si2O5(OH)4
-	O2(g)           -39.19    -42.08   -2.89  O2
-	Quartz           -1.21     -5.20   -3.98  SiO2
-	SiO2(a)          -2.48     -5.20   -2.71  SiO2
-
-
-Initial solution 4.	
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	Al               2.638e-008  2.638e-008  Equilibrium with Gibbsite
-	K                1.000e-008  1.000e-008  Equilibrium with K_H
-	Si               6.392e-006  6.392e-006  Equilibrium with Kaolinite
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   7.000    
-                                       pe  =   4.000    
-       Specific Conductance (uS/cm, 25 oC) = 0
-                          Density (g/cm3)  =   0.99704
-                               Volume (L)  =   1.00297
-                        Activity of water  =   1.000
-                           Ionic strength  =  1.229e-007
-                       Mass of water (kg)  =  1.000e+000
-                 Total alkalinity (eq/kg)  =  1.131e-007
-                    Total carbon (mol/kg)  =  0.000e+000
-                       Total CO2 (mol/kg)  =  0.000e+000
-                      Temperature (deg C)  =  25.00
-                  Electrical balance (eq)  = -2.394e-008
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -9.74
-                               Iterations  =   6
-                                  Total H  = 1.110125e+002
-                                  Total O  = 5.550624e+001
-
-----------------------------Distribution of species----------------------------
-
-                                               Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
-
-   OH-            1.013e-007  1.012e-007    -6.995    -6.995    -0.000     -4.14
-   H+             1.000e-007  1.000e-007    -7.000    -7.000    -0.000      0.00
-   H2O            5.551e+001  1.000e+000     1.744    -0.000     0.000     18.07
-Al           2.638e-008
-   Al(OH)4-       2.421e-008  2.420e-008    -7.616    -7.616    -0.000     (0)  
-   Al(OH)3        1.284e-009  1.284e-009    -8.891    -8.891     0.000     (0)  
-   Al(OH)2+       8.719e-010  8.715e-010    -9.060    -9.060    -0.000     (0)  
-   AlOH+2         1.114e-011  1.112e-011   -10.953   -10.954    -0.001    -27.81
-   Al+3           1.124e-013  1.119e-013   -12.949   -12.951    -0.002    -44.55
-H(0)         1.416e-025
-   H2             7.079e-026  7.079e-026   -25.150   -25.150     0.000     28.61
-K            1.000e-008
-   K+             1.000e-008  1.000e-008    -8.000    -8.000    -0.000      8.98
-O(0)         0.000e+000
-   O2             0.000e+000  0.000e+000   -42.080   -42.080     0.000     30.40
-Si           6.392e-006
-   H4SiO4         6.383e-006  6.383e-006    -5.195    -5.195     0.000     52.08
-   H3SiO4-        9.415e-009  9.411e-009    -8.026    -8.026    -0.000     27.94
-   H2SiO4-2       6.412e-015  6.402e-015   -14.193   -14.194    -0.001     (0)  
-
-------------------------------Saturation indices-------------------------------
-
-	Phase               SI   log IAP   log K(298 K,   1 atm)
-
-	Al(OH)3(a)       -2.75      8.05   10.80  Al(OH)3
-	Chalcedony       -1.64     -5.20   -3.55  SiO2
-	Gibbsite         -0.00      8.05    8.05  Al(OH)3
-	H2(g)           -22.05    -25.15   -3.10  H2
-	H2O(g)           -1.50     -0.00    1.50  H2O
-	K-feldspar       -9.41     -8.54    0.88  KAlSi3O8
-	K-mica           -5.41      7.56   12.97  KAl3Si3O10(OH)2
-	K_H              -1.00     -1.00    0.00  KH
-	Kaolinite        -0.00      5.71    5.71  Al2Si2O5(OH)4
-	O2(g)           -39.19    -42.08   -2.89  O2
-	Quartz           -1.21     -5.20   -3.98  SiO2
-	SiO2(a)          -2.48     -5.20   -2.71  SiO2
-
-
-------------------
-End of simulation.
-------------------
-
--------------------------------------
-Reading input data for simulation 12.
--------------------------------------
-
--------------------------------
-End of Run after 1.759 Seconds.
--------------------------------
-
diff --git a/examples_pc/ex6A-B.sel b/examples_pc/ex6A-B.sel
deleted file mode 100644
index 6a7e5ff9..00000000
--- a/examples_pc/ex6A-B.sel
+++ /dev/null
@@ -1,22 +0,0 @@
-         sim	       state	        soln	      dist_x	        time	        step	          pH	          pe	       la_K+	       la_H+	   la_H4SiO4	    Gibbsite	  d_Gibbsite	   Kaolinite	 d_Kaolinite	      K-mica	    d_K-mica	  K-feldspar	d_K-feldspar	 si_Gibbsite	si_Kaolinite	   si_K-mica	si_K-feldspar	
-           1	      i_soln	           1	         -99	         -99	         -99	     6.99738	           4	-1.0000e+003	-6.9974e+000	-1.0000e+003	 0.0000e+000	 0.0000e+000	 0.0000e+000	 0.0000e+000	 0.0000e+000	 0.0000e+000	 0.0000e+000	 0.0000e+000	   -999.9990	   -999.9990	   -999.9990	   -999.9990	
-           2	       react	           1	         -99	           0	           1	     7.00369	     10.3683	-7.5756e+000	-7.0037e+000	-7.0990e+000	 1.0000e+001	-2.6579e-008	 0.0000e+000	 0.0000e+000	 0.0000e+000	 0.0000e+000	 0.0000e+000	 0.0000e+000	     -0.0000	     -3.8080	    -10.6919	    -14.6949	
-           3	       react	           1	         -99	           0	           1	     8.20884	     9.16278	-5.6626e+000	-8.2088e+000	-5.1950e+000	 1.7849e-006	 1.7849e-006	 1.0000e+001	-2.1784e-006	 0.0000e+000	 0.0000e+000	 0.0000e+000	 0.0000e+000	      0.0000	      0.0000	     -1.8618	     -5.8648	
-           4	       react	           1	         -99	           0	           1	     9.10706	     8.26458	-4.6991e+000	-9.1071e+000	-4.4650e+000	 0.0000e+000	 0.0000e+000	 9.7604e-006	 9.7604e-006	 1.0000e+001	-2.0101e-005	 0.0000e+000	 0.0000e+000	     -0.7300	     -0.0000	     -0.0000	     -2.5429	
-           5	       react	           1	         -99	           0	           1	     9.38811	     7.98355	-3.9009e+000	-9.3881e+000	-3.5533e+000	 0.0000e+000	 0.0000e+000	 0.0000e+000	 0.0000e+000	 6.3616e-005	 6.3616e-005	 9.9998e+000	-1.9091e-004	     -2.0015	     -0.7195	      0.0000	      0.0000	
-           6	       react	           1	         -99	           0	           1	     8.35063	     9.02098	-5.5202e+000	-8.3506e+000	-5.1950e+000	 1.0000e+001	-3.0245e-006	 1.0000e+000	 1.2397e-006	 0.0000e+000	 0.0000e+000	 0.0000e+000	 0.0000e+000	      0.0000	     -0.0000	     -1.5776	     -5.5806	
-           7	       react	           1	         -99	           0	           1	     9.06827	    -3.25856	-4.6603e+000	-9.0683e+000	-4.2503e+000	 0.0000e+000	 0.0000e+000	 1.0000e+001	-3.2815e-005	 1.0000e+000	 1.0830e-005	 0.0000e+000	 0.0000e+000	     -0.9448	     -0.0000	     -0.0000	     -2.1135	
-           8	       react	           1	         -99	           0	           1	     7.02917	     -1.2503	-7.3981e+000	-7.0292e+000	-6.9215e+000	 1.1996e-008	 1.1996e-008	 0.0000e+000	 0.0000e+000	 0.0000e+000	 0.0000e+000	 0.0000e+000	 0.0000e+000	      0.0000	     -3.4530	     -9.9565	    -13.9595	
-           8	       react	           1	         -99	           0	           2	     7.10321	     10.7195	-7.0971e+000	-7.1032e+000	-6.6206e+000	 4.7312e-008	 4.7312e-008	 0.0000e+000	 0.0000e+000	 0.0000e+000	 0.0000e+000	 0.0000e+000	 0.0000e+000	      0.0000	     -2.8512	     -8.6787	    -12.6817	
-           8	       react	           1	         -99	           0	           3	      7.2381	    -1.23219	-6.7961e+000	-7.2381e+000	-6.3199e+000	 1.1631e-007	 1.1631e-007	 0.0000e+000	 0.0000e+000	 0.0000e+000	 0.0000e+000	 0.0000e+000	 0.0000e+000	     -0.0000	     -2.2497	     -7.3406	    -11.3436	
-           8	       react	           1	         -99	           0	           4	     7.44792	    -1.59012	-6.4952e+000	-7.4479e+000	-6.0195e+000	 2.5047e-007	 2.5047e-007	 0.0000e+000	 0.0000e+000	 0.0000e+000	 0.0000e+000	 0.0000e+000	 0.0000e+000	     -0.0000	     -1.6490	     -5.9288	     -9.9318	
-           8	       react	           1	         -99	           0	           5	     7.71092	    -2.00241	-6.1942e+000	-7.7109e+000	-5.7200e+000	 5.1404e-007	 5.1404e-007	 0.0000e+000	 0.0000e+000	 0.0000e+000	 0.0000e+000	 0.0000e+000	 0.0000e+000	      0.0000	     -1.0500	     -4.4663	     -8.4693	
-           8	       react	           1	         -99	           0	           6	     7.89183	     9.81356	-6.0005e+000	-7.8918e+000	-5.5278e+000	 8.0972e-007	 8.0972e-007	 0.0000e+000	 0.0000e+000	 0.0000e+000	 0.0000e+000	 0.0000e+000	 0.0000e+000	      0.0000	     -0.6657	     -3.5152	     -7.5182	
-           8	       react	           1	         -99	           0	           7	     8.17443	     9.60696	-5.6997e+000	-8.1744e+000	-5.2313e+000	 1.6364e-006	 1.6364e-006	 0.0000e+000	 0.0000e+000	 0.0000e+000	 0.0000e+000	 0.0000e+000	 0.0000e+000	     -0.0000	     -0.0727	     -2.0422	     -6.0452	
-           8	       react	           1	         -99	           0	           8	     8.48037	     -2.7668	-5.3990e+000	-8.4804e+000	-5.0859e+000	 0.0000e+000	 0.0000e+000	 1.7143e-006	 1.7143e-006	 0.0000e+000	 0.0000e+000	 0.0000e+000	 0.0000e+000	     -0.1091	     -0.0000	     -1.3266	     -5.1114	
-           8	       react	           1	         -99	           0	           9	     8.77515	     8.98492	-5.0983e+000	-8.7752e+000	-4.8164e+000	 0.0000e+000	 0.0000e+000	 3.6971e-006	 3.6971e-006	 0.0000e+000	 0.0000e+000	 0.0000e+000	 0.0000e+000	     -0.3786	      0.0000	     -0.7312	     -3.9771	
-           8	       react	           1	         -99	           0	          10	     9.03134	    -3.37462	-4.7979e+000	-9.0313e+000	-4.5510e+000	 0.0000e+000	 0.0000e+000	 7.7032e-006	 7.7032e-006	 0.0000e+000	 0.0000e+000	 0.0000e+000	 0.0000e+000	     -0.6440	      0.0000	     -0.1746	     -2.8896	
-           8	       react	           1	         -99	           0	          11	     9.07064	     8.46953	-4.6626e+000	-9.0706e+000	-4.2614e+000	 0.0000e+000	 0.0000e+000	 6.2948e-007	 6.2948e-007	 1.0136e-005	 1.0136e-005	 0.0000e+000	 0.0000e+000	     -0.9336	     -0.0000	      0.0000	     -2.1358	
-           8	       react	           1	         -99	           0	          12	     9.22303	     8.39577	-4.3726e+000	-9.2230e+000	-3.9885e+000	 0.0000e+000	 0.0000e+000	 0.0000e+000	 0.0000e+000	 2.1273e-005	 2.1273e-005	 0.0000e+000	 0.0000e+000	     -1.3540	     -0.2950	      0.0000	     -1.2950	
-           8	       react	           1	         -99	           0	          13	     9.30283	    -3.51484	-4.1800e+000	-9.3028e+000	-3.8123e+000	 0.0000e+000	 0.0000e+000	 0.0000e+000	 0.0000e+000	 3.3294e-005	 3.3294e-005	 0.0000e+000	 0.0000e+000	     -1.6210	     -0.4766	      0.0000	     -0.7610	
-           8	       react	           1	         -99	           0	          14	     9.38811	     8.43827	-3.9009e+000	-9.3881e+000	-3.5533e+000	 0.0000e+000	 0.0000e+000	 0.0000e+000	 0.0000e+000	 6.3616e-005	 6.3616e-005	 9.0932e-006	 9.0932e-006	     -2.0015	     -0.7195	     -0.0000	      0.0000	
diff --git a/examples_pc/ex6C.sel b/examples_pc/ex6C.sel
deleted file mode 100644
index 628230f5..00000000
--- a/examples_pc/ex6C.sel
+++ /dev/null
@@ -1,17 +0,0 @@
-   pH+log[K]	 log[H4SiO4]	
--6.0002e+000	-1.2524e+001	
--1.8975e+000	-8.4212e+000	
--8.5318e-001	-7.3798e+000	
- 3.5642e-001	-6.3763e+000	
- 2.1790e+000	-5.3817e+000	
- 4.1326e+000	-4.6001e+000	
- 5.2599e+000	-3.7183e+000	
- 5.4872e+000	-3.5533e+000	
- 8.0000e+000	-6.3924e+000	
- 4.4080e+000	-5.1950e+000	
- 4.4080e+000	-3.1935e+000	
--1.0000e+000	-4.9484e-001	
- 8.0000e+000	-4.3909e+000	
- 4.4080e+000	-3.1935e+000	
- 4.4080e+000	-5.1950e+000	
--1.0000e+000	-5.1950e+000	
diff --git a/examples_pc/ex7.out b/examples_pc/ex7.out
deleted file mode 100644
index 5482c454..00000000
--- a/examples_pc/ex7.out
+++ /dev/null
@@ -1,3088 +0,0 @@
-   Input file: ..\examples\ex7
-  Output file: ex7.out
-Database file: ..\database\phreeqc.dat
-
-------------------
-Reading data base.
-------------------
-
-	SOLUTION_MASTER_SPECIES
-	SOLUTION_SPECIES
-	PHASES
-	EXCHANGE_MASTER_SPECIES
-	EXCHANGE_SPECIES
-	SURFACE_MASTER_SPECIES
-	SURFACE_SPECIES
-	RATES
-	END
-------------------------------------
-Reading input data for simulation 1.
-------------------------------------
-
-	TITLE Example 7.--Organic decomposition with fixed-pressure and
-	                  fixed-volume gas phases
-	SOLUTION_MASTER_SPECIES
-	N(-3)    NH4+           0.0     N
-	SOLUTION_SPECIES
-	NH4+ = NH3 + H+
-	        log_k           -9.252
-	        delta_h 12.48   kcal
-	        analytical_expression    0.6322    -0.001225     -2835.76
-	NO3- + 10 H+ + 8 e- = NH4+ + 3 H2O
-	        log_k           119.077
-	        delta_h -187.055        kcal
-	        gamma    2.5000    0.0000
-	PHASES
-	NH3(g)
-	        NH3 = NH3
-	        log_k           1.770
-	        delta_h -8.170  kcal
-	SOLUTION 1
-	EQUILIBRIUM_PHASES 1
-	        Calcite
-	        CO2(g)  -1.5
-	SAVE solution 1
-	SELECTED_OUTPUT
-	        reset false
-	        file ex7.sel
-	        simulation     true
-	        state          true
-	        reaction       true
-	        si CO2(g) CH4(g) N2(g) NH3(g)
-	        gases CO2(g) CH4(g) N2(g) NH3(g)
-	END
------
-TITLE
------
-
- Example 7.--Organic decomposition with fixed-pressure and
-                  fixed-volume gas phases
-
--------------------------------------------
-Beginning of initial solution calculations.
--------------------------------------------
-
-Initial solution 1.	
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	Pure water     
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   7.000    
-                                       pe  =   4.000    
-       Specific Conductance (uS/cm, 25 oC) = 0
-                          Density (g/cm3)  =   0.99704
-                               Volume (L)  =   1.00297
-                        Activity of water  =   1.000
-                           Ionic strength  =  1.007e-007
-                       Mass of water (kg)  =  1.000e+000
-                 Total alkalinity (eq/kg)  =  1.217e-009
-                    Total carbon (mol/kg)  =  0.000e+000
-                       Total CO2 (mol/kg)  =  0.000e+000
-                      Temperature (deg C)  =  25.00
-                  Electrical balance (eq)  = -1.217e-009
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.60
-                               Iterations  =   0
-                                  Total H  = 1.110124e+002
-                                  Total O  = 5.550622e+001
-
-----------------------------Distribution of species----------------------------
-
-                                               Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
-
-   OH-            1.013e-007  1.012e-007    -6.995    -6.995    -0.000     -4.14
-   H+             1.001e-007  1.000e-007    -7.000    -7.000    -0.000      0.00
-   H2O            5.551e+001  1.000e+000     1.744     0.000     0.000     18.07
-H(0)         1.416e-025
-   H2             7.079e-026  7.079e-026   -25.150   -25.150     0.000     28.61
-O(0)         0.000e+000
-   O2             0.000e+000  0.000e+000   -42.080   -42.080     0.000     30.40
-
-------------------------------Saturation indices-------------------------------
-
-	Phase               SI   log IAP   log K(298 K,   1 atm)
-
-	H2(g)           -22.05    -25.15   -3.10  H2
-	H2O(g)           -1.50      0.00    1.50  H2O
-	O2(g)           -39.19    -42.08   -2.89  O2
-
-
------------------------------------------
-Beginning of batch-reaction calculations.
------------------------------------------
-
-Reaction step 1.
-
-Using solution 1.	
-Using pure phase assemblage 1.	
-
--------------------------------Phase assemblage--------------------------------
-
-                                                      Moles in assemblage
-Phase               SI  log IAP  log K(T, P)   Initial       Final       Delta
-
-CO2(g)           -1.50    -2.96     -1.46   1.000e+001  9.996e+000 -3.604e-003
-Calcite           0.00    -8.48     -8.48   1.000e+001  9.997e+000 -2.519e-003
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	C                6.124e-003  6.123e-003
-	Ca               2.519e-003  2.519e-003
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   6.966      Charge balance
-                                       pe  =  -1.244      Adjusted to redox equilibrium
-       Specific Conductance (uS/cm, 25 oC) = 458
-                          Density (g/cm3)  =   0.99739
-                               Volume (L)  =   1.00333
-                        Activity of water  =   1.000
-                           Ionic strength  =  7.331e-003
-                       Mass of water (kg)  =  1.000e+000
-                 Total alkalinity (eq/kg)  =  5.038e-003
-                       Total CO2 (mol/kg)  =  6.124e-003
-                      Temperature (deg C)  =  25.00
-                  Electrical balance (eq)  = -1.216e-009
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  17
-                                  Total H  = 1.110124e+002
-                                  Total O  = 5.552098e+001
-
-----------------------------Distribution of species----------------------------
-
-                                               Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
-
-   H+             1.172e-007  1.082e-007    -6.931    -6.966    -0.035      0.00
-   OH-            1.025e-007  9.354e-008    -6.989    -7.029    -0.040     -4.05
-   H2O            5.551e+001  9.999e-001     1.744    -0.000     0.000     18.07
-C(-4)        4.494e-025
-   CH4            4.494e-025  4.501e-025   -24.347   -24.347     0.001     32.22
-C(4)         6.124e-003
-   HCO3-          4.915e-003  4.504e-003    -2.308    -2.346    -0.038     24.66
-   CO2            1.094e-003  1.096e-003    -2.961    -2.960     0.001     30.26
-   CaHCO3+        1.063e-004  9.750e-005    -3.974    -4.011    -0.037      9.71
-   CaCO3          5.555e-006  5.565e-006    -5.255    -5.255     0.001    -14.60
-   CO3-2          2.768e-006  1.952e-006    -5.558    -5.709    -0.152     -4.16
-Ca           2.519e-003
-   Ca+2           2.407e-003  1.697e-003    -2.618    -2.770    -0.152    -17.97
-   CaHCO3+        1.063e-004  9.750e-005    -3.974    -4.011    -0.037      9.71
-   CaCO3          5.555e-006  5.565e-006    -5.255    -5.255     0.001    -14.60
-   CaOH+          2.847e-009  2.602e-009    -8.546    -8.585    -0.039     (0)  
-H(0)         5.083e-015
-   H2             2.541e-015  2.546e-015   -14.595   -14.594     0.001     28.61
-O(0)         0.000e+000
-   O2             0.000e+000  0.000e+000   -63.192   -63.192     0.001     30.40
-
-------------------------------Saturation indices-------------------------------
-
-	Phase               SI   log IAP   log K(298 K,   1 atm)
-
-	Aragonite        -0.14     -8.48   -8.34  CaCO3
-	Calcite           0.00     -8.48   -8.48  CaCO3
-	CH4(g)          -21.50    -24.35   -2.84  CH4
-	CO2(g)           -1.50     -2.96   -1.46  CO2	 Pressure   0.0 atm, phi 1.000.
-	H2(g)           -11.49    -14.59   -3.10  H2
-	H2O(g)           -1.50     -0.00    1.50  H2O
-	O2(g)           -60.30    -63.19   -2.89  O2
-
-
-------------------
-End of simulation.
-------------------
-
-------------------------------------
-Reading input data for simulation 2.
-------------------------------------
-
-	USE solution 1
-	GAS_PHASE 1 Fixed-pressure gas phase
-	        fixed_pressure
-	        pressure       1.1
-	        CO2(g)          0.0
-	        CH4(g)          0.0
-	        N2(g)           0.0
-	        H2O(g)          0.0
-	REACTION 1
-	        CH2O(NH3)0.07     1.0
-	        1. 2. 3. 4. 8. 16. 32 64. 125. 250. 500. 1000. mmol
-	USER_GRAPH 1 Example 7
-	        -headings Fixed_Pressure: CH4 CO2 N2 H2O 
-	        -chart_title "Gas Composition"
-	        -axis_titles "Organic matter reacted, in millimoles"         	     "Log(Partial pressure, in atmospheres)" "Volume, in liters"
-	        -axis_scale x_axis 1 1e3 auto auto log
-	        -axis_scale y_axis -5.0 1.0 1 1
-	        -connect_simulations false
-	  -start
-	  10 IF GAS("CH4(g)") < 1e-10 THEN GOTO 100
-	  20 mM_OM = RXN * 1e3
-	  30 PLOT_XY -10, -10, line_width = 0, symbol_size = 0
-	  40 PLOT_XY mM_OM, SI("CH4(g)"), color = Black, symbol = XCross
-	  50 PLOT_XY mM_OM, SI("CO2(g)"), color = Red, symbol = XCross
-	  60 PLOT_XY mM_OM, SI("N2(g)"), color = Teal, symbol = XCross
-	  70 PLOT_XY mM_OM, SI("H2O(g)"), color = Blue, symbol = XCross
-	  100 REM end of program
-	  -end
-	USER_GRAPH 2 Example 7
-	        -headings  Fixed_P:...Pressure Fixed_P:...Volume
-	        -chart_title             "Total Gas Pressure and Volume"
-	        -axis_titles "Organic matter reacted, in millimoles"                      "Log(Pressure, in atmospheres)" "Volume, in liters"
-	        -axis_scale x_axis 1 1e3 auto auto log
-	        -axis_scale y_axis -5.0 1.0 1 1
-	        -axis_scale y2_axis 1e-3 1e5 auto auto log
-	        -connect_simulations false
-	  -start
-	  10 IF GAS("CH4(g)") < 1e-10 THEN GOTO 100
-	  20 mM_OM = RXN * 1e3
-	  30 moles = (GAS("CH4(g)") + GAS("CO2(g)") + GAS("N2(g)") + GAS("H2O(g)"))
-	  40 vol = moles * 0.08207 * TK / 1.1
-	  50 PLOT_XY mM_OM, LOG10(1.1), color = Magenta, symbol = XCross
-	  60 PLOT_XY mM_OM, vol, color = Cyan, symbol = XCross, y_axis = 2
-	  100 REM end of program
-	  -end
-	END
------------------------------------------
-Beginning of batch-reaction calculations.
------------------------------------------
-
-Reaction step 1.
-
-Using solution 1.	Solution after simulation 1.
-Using gas phase 1.	Fixed-pressure gas phase
-Using reaction 1.	
-
-Reaction 1.	
-
-	 1.000e-003 moles of the following reaction have been added:
-
-	                 Relative
-	Reactant            moles
-
-	CH2O(NH3)0.07        1.00000
-
-	                 Relative
-	Element             moles
-	C                    1.00000
-	H                    2.21000
-	N                    0.07000
-	O                    1.00000
-
-----------------Fixed-pressure gas phase 1 dissolved completely----------------
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	C                7.124e-003  7.123e-003
-	Ca               2.519e-003  2.519e-003
-	N                7.000e-005  7.000e-005
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   6.829      Charge balance
-                                       pe  =  -3.719      Adjusted to redox equilibrium
-       Specific Conductance (uS/cm, 25 oC) = 461
-                          Density (g/cm3)  =   0.99739
-                               Volume (L)  =   1.00341
-                        Activity of water  =   1.000
-                           Ionic strength  =  7.401e-003
-                       Mass of water (kg)  =  1.000e+000
-                 Total alkalinity (eq/kg)  =  5.108e-003
-                       Total CO2 (mol/kg)  =  6.624e-003
-                      Temperature (deg C)  =  25.00
-                           Pressure (atm)  =  1.10
-                  Electrical balance (eq)  = -1.216e-009
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  12
-                                  Total H  = 1.110146e+002
-                                  Total O  = 5.552198e+001
-
-----------------------------Distribution of species----------------------------
-
-                                               Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
-
-   H+             1.608e-007  1.484e-007    -6.794    -6.829    -0.035      0.00
-   OH-            7.477e-008  6.820e-008    -7.126    -7.166    -0.040     -4.05
-   H2O            5.551e+001  9.998e-001     1.744    -0.000     0.000     18.07
-C(-4)        5.001e-004
-   CH4            5.001e-004  5.009e-004    -3.301    -3.300     0.001     32.22
-C(4)         6.624e-003
-   HCO3-          4.988e-003  4.569e-003    -2.302    -2.340    -0.038     24.67
-   CO2            1.522e-003  1.525e-003    -2.818    -2.817     0.001     30.26
-   CaHCO3+        1.077e-004  9.876e-005    -3.968    -4.005    -0.038      9.71
-   CaCO3          4.103e-006  4.110e-006    -5.387    -5.386     0.001    -14.60
-   CO3-2          2.051e-006  1.444e-006    -5.688    -5.840    -0.152     -4.15
-Ca           2.519e-003
-   Ca+2           2.407e-003  1.694e-003    -2.618    -2.771    -0.153    -17.97
-   CaHCO3+        1.077e-004  9.876e-005    -3.968    -4.005    -0.038      9.71
-   CaCO3          4.103e-006  4.110e-006    -5.387    -5.386     0.001    -14.60
-   CaOH+          2.074e-009  1.894e-009    -8.683    -8.723    -0.039     (0)  
-H(0)         8.547e-010
-   H2             4.273e-010  4.281e-010    -9.369    -9.368     0.001     28.61
-N(-3)        6.986e-005
-   NH4+           6.962e-005  6.335e-005    -4.157    -4.198    -0.041     (0)  
-   NH3            2.429e-007  2.433e-007    -6.615    -6.614     0.001     (0)  
-N(0)         1.388e-007
-   N2             6.938e-008  6.950e-008    -7.159    -7.158     0.001     29.29
-N(3)         0.000e+000
-   NO2-           0.000e+000  0.000e+000   -62.352   -62.393    -0.040     25.02
-N(5)         0.000e+000
-   NO3-           0.000e+000  0.000e+000   -84.704   -84.745    -0.040     29.58
-O(0)         0.000e+000
-   O2             0.000e+000  0.000e+000   -73.644   -73.643     0.001     30.40
-
-------------------------------Saturation indices-------------------------------
-
-	Phase               SI   log IAP   log K(298 K,   1 atm)
-
-	Aragonite        -0.28     -8.61   -8.34  CaCO3
-	Calcite          -0.13     -8.61   -8.48  CaCO3
-	CH4(g)           -0.46     -3.30   -2.84  CH4
-	CO2(g)           -1.36     -2.82   -1.46  CO2
-	H2(g)            -6.27     -9.37   -3.10  H2
-	H2O(g)           -1.50     -0.00    1.50  H2O
-	N2(g)            -3.98     -7.16   -3.18  N2
-	NH3(g)           -8.38     -6.61    1.77  NH3
-	O2(g)           -70.75    -73.64   -2.89  O2
-
-
-Reaction step 2.
-
-Using solution 1.	Solution after simulation 1.
-Using gas phase 1.	Fixed-pressure gas phase
-Using reaction 1.	
-
-Reaction 1.	
-
-	 2.000e-003 moles of the following reaction have been added:
-
-	                 Relative
-	Reactant            moles
-
-	CH2O(NH3)0.07        1.00000
-
-	                 Relative
-	Element             moles
-	C                    1.00000
-	H                    2.21000
-	N                    0.07000
-	O                    1.00000
-
-----------------Fixed-pressure gas phase 1 dissolved completely----------------
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	C                8.124e-003  8.123e-003
-	Ca               2.519e-003  2.519e-003
-	N                1.400e-004  1.400e-004
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   6.727      Charge balance
-                                       pe  =  -3.642      Adjusted to redox equilibrium
-       Specific Conductance (uS/cm, 25 oC) = 463
-                          Density (g/cm3)  =   0.99739
-                               Volume (L)  =   1.00349
-                        Activity of water  =   1.000
-                           Ionic strength  =  7.470e-003
-                       Mass of water (kg)  =  1.000e+000
-                 Total alkalinity (eq/kg)  =  5.178e-003
-                       Total CO2 (mol/kg)  =  7.124e-003
-                      Temperature (deg C)  =  25.00
-                           Pressure (atm)  =  1.10
-                  Electrical balance (eq)  = -1.216e-009
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  13
-                                  Total H  = 1.110169e+002
-                                  Total O  = 5.552298e+001
-
-----------------------------Distribution of species----------------------------
-
-                                               Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
-
-   H+             2.034e-007  1.876e-007    -6.692    -6.727    -0.035      0.00
-   OH-            5.916e-008  5.394e-008    -7.228    -7.268    -0.040     -4.05
-   H2O            5.551e+001  9.998e-001     1.744    -0.000     0.000     18.07
-C(-4)        1.000e-003
-   CH4            1.000e-003  1.002e-003    -3.000    -2.999     0.001     32.22
-C(4)         7.124e-003
-   HCO3-          5.059e-003  4.632e-003    -2.296    -2.334    -0.038     24.67
-   CO2            1.951e-003  1.954e-003    -2.710    -2.709     0.001     30.26
-   CaHCO3+        1.090e-004  9.996e-005    -3.962    -4.000    -0.038      9.71
-   CaCO3          3.285e-006  3.290e-006    -5.484    -5.483     0.001    -14.60
-   CO3-2          1.647e-006  1.158e-006    -5.783    -5.936    -0.153     -4.15
-Ca           2.519e-003
-   Ca+2           2.407e-003  1.691e-003    -2.619    -2.772    -0.153    -17.97
-   CaHCO3+        1.090e-004  9.996e-005    -3.962    -4.000    -0.038      9.71
-   CaCO3          3.285e-006  3.290e-006    -5.484    -5.483     0.001    -14.60
-   CaOH+          1.638e-009  1.496e-009    -8.786    -8.825    -0.039     (0)  
-H(0)         9.552e-010
-   H2             4.776e-010  4.784e-010    -9.321    -9.320     0.001     28.61
-N(-3)        1.398e-004
-   NH4+           1.394e-004  1.268e-004    -3.856    -3.897    -0.041     (0)  
-   NH3            3.844e-007  3.850e-007    -6.415    -6.414     0.001     (0)  
-N(0)         2.490e-007
-   N2             1.245e-007  1.247e-007    -6.905    -6.904     0.001     29.29
-N(3)         0.000e+000
-   NO2-           0.000e+000  0.000e+000   -62.400   -62.440    -0.041     25.02
-N(5)         0.000e+000
-   NO3-           0.000e+000  0.000e+000   -84.800   -84.840    -0.041     29.58
-O(0)         0.000e+000
-   O2             0.000e+000  0.000e+000   -73.741   -73.740     0.001     30.40
-
-------------------------------Saturation indices-------------------------------
-
-	Phase               SI   log IAP   log K(298 K,   1 atm)
-
-	Aragonite        -0.37     -8.71   -8.34  CaCO3
-	Calcite          -0.23     -8.71   -8.48  CaCO3
-	CH4(g)           -0.16     -3.00   -2.84  CH4
-	CO2(g)           -1.25     -2.71   -1.46  CO2
-	H2(g)            -6.22     -9.32   -3.10  H2
-	H2O(g)           -1.50     -0.00    1.50  H2O
-	N2(g)            -3.73     -6.90   -3.18  N2
-	NH3(g)           -8.18     -6.41    1.77  NH3
-	O2(g)           -70.85    -73.74   -2.89  O2
-
-
-Reaction step 3.
-
-Using solution 1.	Solution after simulation 1.
-Using gas phase 1.	Fixed-pressure gas phase
-Using reaction 1.	
-
-Reaction 1.	
-
-	 3.000e-003 moles of the following reaction have been added:
-
-	                 Relative
-	Reactant            moles
-
-	CH2O(NH3)0.07        1.00000
-
-	                 Relative
-	Element             moles
-	C                    1.00000
-	H                    2.21000
-	N                    0.07000
-	O                    1.00000
-
------------------------------------Gas phase-----------------------------------
-
-Total pressure:  1.10      atmospheres          (Peng-Robinson calculation)
-    Gas volume:  1.76e-003 liters
-  Molar volume:  2.22e+001 liters/mole
-   P * Vm / RT:  0.99727  (Compressibility Factor Z) 
-
-                                                        Moles in gas
-                                            ----------------------------------
-Component         log P           P    phi     Initial       Final       Delta
-
-CH4(g)            -0.00  9.991e-001  0.998  0.000e+000  7.201e-005  7.201e-005
-CO2(g)            -1.16  6.906e-002  0.994  0.000e+000  4.977e-006  4.977e-006
-H2O(g)            -1.50  3.157e-002  0.995  0.000e+000  2.275e-006  2.275e-006
-N2(g)             -3.59  2.586e-004  1.000  0.000e+000  1.864e-008  1.864e-008
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	C                9.047e-003  9.046e-003
-	Ca               2.519e-003  2.519e-003
-	N                2.100e-004  2.100e-004
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   6.647      Charge balance
-                                       pe  =  -3.571      Adjusted to redox equilibrium
-       Specific Conductance (uS/cm, 25 oC) = 466
-                          Density (g/cm3)  =   0.99740
-                               Volume (L)  =   1.00356
-                        Activity of water  =   1.000
-                           Ionic strength  =  7.539e-003
-                       Mass of water (kg)  =  1.000e+000
-                 Total alkalinity (eq/kg)  =  5.248e-003
-                       Total CO2 (mol/kg)  =  7.619e-003
-                      Temperature (deg C)  =  25.00
-                           Pressure (atm)  =  1.10
-                  Electrical balance (eq)  = -1.216e-009
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  17
-                                  Total H  = 1.110188e+002
-                                  Total O  = 5.552397e+001
-
-----------------------------Distribution of species----------------------------
-
-                                               Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
-
-   H+             2.444e-007  2.254e-007    -6.612    -6.647    -0.035      0.00
-   OH-            4.926e-008  4.490e-008    -7.307    -7.348    -0.040     -4.05
-   H2O            5.551e+001  9.998e-001     1.744    -0.000     0.000     18.07
-C(-4)        1.428e-003
-   CH4            1.428e-003  1.431e-003    -2.845    -2.844     0.001     32.22
-C(4)         7.619e-003
-   HCO3-          5.129e-003  4.695e-003    -2.290    -2.328    -0.038     24.67
-   CO2            2.375e-003  2.380e-003    -2.624    -2.624     0.001     30.26
-   CaHCO3+        1.103e-004  1.011e-004    -3.957    -3.995    -0.038      9.71
-   CaCO3          2.766e-006  2.771e-006    -5.558    -5.557     0.001    -14.60
-   CO3-2          1.391e-006  9.770e-007    -5.857    -6.010    -0.153     -4.15
-Ca           2.519e-003
-   Ca+2           2.406e-003  1.688e-003    -2.619    -2.773    -0.154    -17.96
-   CaHCO3+        1.103e-004  1.011e-004    -3.957    -3.995    -0.038      9.71
-   CaCO3          2.766e-006  2.771e-006    -5.558    -5.557     0.001    -14.60
-   CaOH+          1.362e-009  1.243e-009    -8.866    -8.906    -0.040     (0)  
-H(0)         9.940e-010
-   H2             4.970e-010  4.979e-010    -9.304    -9.303     0.001     28.61
-N(-3)        2.096e-004
-   NH4+           2.091e-004  1.902e-004    -3.680    -3.721    -0.041     (0)  
-   NH3            4.800e-007  4.808e-007    -6.319    -6.318     0.001     (0)  
-N(0)         3.444e-007
-   N2             1.722e-007  1.725e-007    -6.764    -6.763     0.001     29.29
-N(3)         0.000e+000
-   NO2-           0.000e+000  0.000e+000   -62.435   -62.475    -0.041     25.02
-N(5)         0.000e+000
-   NO3-           0.000e+000  0.000e+000   -84.852   -84.893    -0.041     29.58
-O(0)         0.000e+000
-   O2             0.000e+000  0.000e+000   -73.775   -73.774     0.001     30.40
-
-------------------------------Saturation indices-------------------------------
-
-	Phase               SI   log IAP   log K(298 K,   1 atm)
-
-	Aragonite        -0.45     -8.78   -8.34  CaCO3
-	Calcite          -0.30     -8.78   -8.48  CaCO3
-	CH4(g)           -0.00     -2.84   -2.84  CH4	 Pressure   1.0 atm, phi 0.998.
-	CO2(g)           -1.16     -2.62   -1.46  CO2	 Pressure   0.1 atm, phi 0.994.
-	H2(g)            -6.20     -9.30   -3.10  H2
-	H2O(g)           -1.50     -0.00    1.50  H2O	 Pressure   0.0 atm, phi 0.995.
-	N2(g)            -3.59     -6.76   -3.18  N2	 Pressure   0.0 atm, phi 1.000.
-	NH3(g)           -8.09     -6.32    1.77  NH3
-	O2(g)           -70.88    -73.77   -2.89  O2
-
-
-Reaction step 4.
-
-Using solution 1.	Solution after simulation 1.
-Using gas phase 1.	Fixed-pressure gas phase
-Using reaction 1.	
-
-Reaction 1.	
-
-	 4.000e-003 moles of the following reaction have been added:
-
-	                 Relative
-	Reactant            moles
-
-	CH2O(NH3)0.07        1.00000
-
-	                 Relative
-	Element             moles
-	C                    1.00000
-	H                    2.21000
-	N                    0.07000
-	O                    1.00000
-
------------------------------------Gas phase-----------------------------------
-
-Total pressure:  1.10      atmospheres          (Peng-Robinson calculation)
-    Gas volume:  1.45e-002 liters
-  Molar volume:  2.22e+001 liters/mole
-   P * Vm / RT:  0.99723  (Compressibility Factor Z) 
-
-                                                        Moles in gas
-                                            ----------------------------------
-Component         log P           P    phi     Initial       Final       Delta
-
-CH4(g)            -0.01  9.877e-001  0.998  0.000e+000  5.885e-004  5.885e-004
-CO2(g)            -1.10  8.032e-002  0.994  0.000e+000  4.786e-005  4.786e-005
-H2O(g)            -1.50  3.157e-002  0.995  0.000e+000  1.881e-005  1.881e-005
-N2(g)             -3.41  3.926e-004  1.000  0.000e+000  2.340e-007  2.340e-007
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	C                9.487e-003  9.487e-003
-	Ca               2.519e-003  2.519e-003
-	N                2.795e-004  2.795e-004
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   6.587      Charge balance
-                                       pe  =  -3.502      Adjusted to redox equilibrium
-       Specific Conductance (uS/cm, 25 oC) = 469
-                          Density (g/cm3)  =   0.99741
-                               Volume (L)  =   1.00359
-                        Activity of water  =   1.000
-                           Ionic strength  =  7.606e-003
-                       Mass of water (kg)  =  9.999e-001
-                 Total alkalinity (eq/kg)  =  5.317e-003
-                       Total CO2 (mol/kg)  =  8.076e-003
-                      Temperature (deg C)  =  25.00
-                           Pressure (atm)  =  1.10
-                  Electrical balance (eq)  = -1.216e-009
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  17
-                                  Total H  = 1.110189e+002
-                                  Total O  = 5.552487e+001
-
-----------------------------Distribution of species----------------------------
-
-                                               Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
-
-   H+             2.807e-007  2.587e-007    -6.552    -6.587    -0.035      0.00
-   OH-            4.293e-008  3.912e-008    -7.367    -7.408    -0.040     -4.05
-   H2O            5.551e+001  9.998e-001     1.744    -0.000     0.000     18.07
-C(-4)        1.412e-003
-   CH4            1.412e-003  1.414e-003    -2.850    -2.849     0.001     32.22
-C(4)         8.076e-003
-   HCO3-          5.198e-003  4.757e-003    -2.284    -2.323    -0.039     24.67
-   CO2            2.762e-003  2.767e-003    -2.559    -2.558     0.001     30.26
-   CaHCO3+        1.116e-004  1.023e-004    -3.952    -3.990    -0.038      9.72
-   CaCO3          2.437e-006  2.441e-006    -5.613    -5.612     0.001    -14.60
-   CO3-2          1.229e-006  8.623e-007    -5.910    -6.064    -0.154     -4.15
-Ca           2.519e-003
-   Ca+2           2.405e-003  1.685e-003    -2.619    -2.773    -0.154    -17.96
-   CaHCO3+        1.116e-004  1.023e-004    -3.952    -3.990    -0.038      9.72
-   CaCO3          2.437e-006  2.441e-006    -5.613    -5.612     0.001    -14.60
-   CaOH+          1.184e-009  1.081e-009    -8.926    -8.966    -0.040     (0)  
-H(0)         9.544e-010
-   H2             4.772e-010  4.781e-010    -9.321    -9.321     0.001     28.61
-N(-3)        2.790e-004
-   NH4+           2.785e-004  2.531e-004    -3.555    -3.597    -0.042     (0)  
-   NH3            5.565e-007  5.574e-007    -6.255    -6.254     0.001     (0)  
-N(0)         5.230e-007
-   N2             2.615e-007  2.620e-007    -6.583    -6.582     0.001     29.29
-N(3)         0.000e+000
-   NO2-           0.000e+000  0.000e+000   -62.377   -62.418    -0.041     25.02
-N(5)         0.000e+000
-   NO3-           0.000e+000  0.000e+000   -84.777   -84.818    -0.041     29.58
-O(0)         0.000e+000
-   O2             0.000e+000  0.000e+000   -73.740   -73.739     0.001     30.40
-
-------------------------------Saturation indices-------------------------------
-
-	Phase               SI   log IAP   log K(298 K,   1 atm)
-
-	Aragonite        -0.50     -8.84   -8.34  CaCO3
-	Calcite          -0.36     -8.84   -8.48  CaCO3
-	CH4(g)           -0.01     -2.85   -2.84  CH4	 Pressure   1.0 atm, phi 0.998.
-	CO2(g)           -1.10     -2.56   -1.46  CO2	 Pressure   0.1 atm, phi 0.994.
-	H2(g)            -6.22     -9.32   -3.10  H2
-	H2O(g)           -1.50     -0.00    1.50  H2O	 Pressure   0.0 atm, phi 0.995.
-	N2(g)            -3.41     -6.58   -3.18  N2	 Pressure   0.0 atm, phi 1.000.
-	NH3(g)           -8.02     -6.25    1.77  NH3
-	O2(g)           -70.85    -73.74   -2.89  O2
-
-
-Reaction step 5.
-
-Using solution 1.	Solution after simulation 1.
-Using gas phase 1.	Fixed-pressure gas phase
-Using reaction 1.	
-
-Reaction 1.	
-
-	 8.000e-003 moles of the following reaction have been added:
-
-	                 Relative
-	Reactant            moles
-
-	CH2O(NH3)0.07        1.00000
-
-	                 Relative
-	Element             moles
-	C                    1.00000
-	H                    2.21000
-	N                    0.07000
-	O                    1.00000
-
------------------------------------Gas phase-----------------------------------
-
-Total pressure:  1.10      atmospheres          (Peng-Robinson calculation)
-    Gas volume:  6.84e-002 liters
-  Molar volume:  2.22e+001 liters/mole
-   P * Vm / RT:  0.99711  (Compressibility Factor Z) 
-
-                                                        Moles in gas
-                                            ----------------------------------
-Component         log P           P    phi     Initial       Final       Delta
-
-CH4(g)            -0.02  9.455e-001  0.998  0.000e+000  2.651e-003  2.651e-003
-CO2(g)            -0.91  1.219e-001  0.994  0.000e+000  3.418e-004  3.418e-004
-H2O(g)            -1.50  3.158e-002  0.995  0.000e+000  8.855e-005  8.855e-005
-N2(g)             -2.98  1.042e-003  1.000  0.000e+000  2.922e-006  2.922e-006
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	C                1.113e-002  1.113e-002
-	Ca               2.519e-003  2.519e-003
-	N                5.542e-004  5.542e-004
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   6.428      Charge balance
-                                       pe  =  -3.317      Adjusted to redox equilibrium
-       Specific Conductance (uS/cm, 25 oC) = 479
-                          Density (g/cm3)  =   0.99744
-                               Volume (L)  =   1.00371
-                        Activity of water  =   1.000
-                           Ionic strength  =  7.872e-003
-                       Mass of water (kg)  =  9.999e-001
-                 Total alkalinity (eq/kg)  =  5.591e-003
-                       Total CO2 (mol/kg)  =  9.779e-003
-                      Temperature (deg C)  =  25.00
-                           Pressure (atm)  =  1.10
-                  Electrical balance (eq)  = -1.216e-009
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  17
-                                  Total H  = 1.110193e+002
-                                  Total O  = 5.552821e+001
-
-----------------------------Distribution of species----------------------------
-
-                                               Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
-
-   H+             4.058e-007  3.737e-007    -6.392    -6.428    -0.036      0.00
-   OH-            2.977e-008  2.708e-008    -7.526    -7.567    -0.041     -4.05
-   H2O            5.551e+001  9.998e-001     1.744    -0.000     0.000     18.07
-C(-4)        1.351e-003
-   CH4            1.351e-003  1.354e-003    -2.869    -2.868     0.001     32.22
-C(4)         9.779e-003
-   HCO3-          5.469e-003  4.998e-003    -2.262    -2.301    -0.039     24.67
-   CO2            4.192e-003  4.199e-003    -2.378    -2.377     0.001     30.26
-   CaHCO3+        1.166e-004  1.067e-004    -3.933    -3.972    -0.039      9.72
-   CaCO3          1.760e-006  1.764e-006    -5.754    -5.754     0.001    -14.60
-   CO3-2          8.993e-007  6.273e-007    -6.046    -6.203    -0.156     -4.14
-Ca           2.519e-003
-   Ca+2           2.401e-003  1.674e-003    -2.620    -2.776    -0.157    -17.96
-   CaHCO3+        1.166e-004  1.067e-004    -3.933    -3.972    -0.039      9.72
-   CaCO3          1.760e-006  1.764e-006    -5.754    -5.754     0.001    -14.60
-   CaOH+          8.155e-010  7.431e-010    -9.089    -9.129    -0.040     (0)  
-H(0)         8.505e-010
-   H2             4.253e-010  4.260e-010    -9.371    -9.371     0.001     28.61
-N(-3)        5.528e-004
-   NH4+           5.520e-004  5.009e-004    -3.258    -3.300    -0.042     (0)  
-   NH3            7.626e-007  7.640e-007    -6.118    -6.117     0.001     (0)  
-N(0)         1.388e-006
-   N2             6.940e-007  6.952e-007    -6.159    -6.158     0.001     29.29
-N(3)         0.000e+000
-   NO2-           0.000e+000  0.000e+000   -62.249   -62.291    -0.042     25.02
-N(5)         0.000e+000
-   NO3-           0.000e+000  0.000e+000   -84.599   -84.640    -0.042     29.58
-O(0)         0.000e+000
-   O2             0.000e+000  0.000e+000   -73.640   -73.639     0.001     30.40
-
-------------------------------Saturation indices-------------------------------
-
-	Phase               SI   log IAP   log K(298 K,   1 atm)
-
-	Aragonite        -0.64     -8.98   -8.34  CaCO3
-	Calcite          -0.50     -8.98   -8.48  CaCO3
-	CH4(g)           -0.03     -2.87   -2.84  CH4	 Pressure   0.9 atm, phi 0.998.
-	CO2(g)           -0.92     -2.38   -1.46  CO2	 Pressure   0.1 atm, phi 0.994.
-	H2(g)            -6.27     -9.37   -3.10  H2
-	H2O(g)           -1.50     -0.00    1.50  H2O	 Pressure   0.0 atm, phi 0.995.
-	N2(g)            -2.98     -6.16   -3.18  N2	 Pressure   0.0 atm, phi 1.000.
-	NH3(g)           -7.89     -6.12    1.77  NH3
-	O2(g)           -70.75    -73.64   -2.89  O2
-
-
-Reaction step 6.
-
-Using solution 1.	Solution after simulation 1.
-Using gas phase 1.	Fixed-pressure gas phase
-Using reaction 1.	
-
-Reaction 1.	
-
-	 1.600e-002 moles of the following reaction have been added:
-
-	                 Relative
-	Reactant            moles
-
-	CH2O(NH3)0.07        1.00000
-
-	                 Relative
-	Element             moles
-	C                    1.00000
-	H                    2.21000
-	N                    0.07000
-	O                    1.00000
-
------------------------------------Gas phase-----------------------------------
-
-Total pressure:  1.10      atmospheres          (Peng-Robinson calculation)
-    Gas volume:  1.88e-001 liters
-  Molar volume:  2.22e+001 liters/mole
-   P * Vm / RT:  0.99690  (Compressibility Factor Z) 
-
-                                                        Moles in gas
-                                            ----------------------------------
-Component         log P           P    phi     Initial       Final       Delta
-
-CH4(g)            -0.06  8.757e-001  0.998  0.000e+000  6.766e-003  6.766e-003
-CO2(g)            -0.72  1.899e-001  0.994  0.000e+000  1.468e-003  1.468e-003
-H2O(g)            -1.50  3.159e-002  0.994  0.000e+000  2.441e-004  2.441e-004
-N2(g)             -2.55  2.827e-003  1.000  0.000e+000  2.185e-005  2.185e-005
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	C                1.389e-002  1.389e-002
-	Ca               2.519e-003  2.519e-003
-	N                1.076e-003  1.076e-003
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   6.273      Charge balance
-                                       pe  =  -3.134      Adjusted to redox equilibrium
-       Specific Conductance (uS/cm, 25 oC) = 499
-                          Density (g/cm3)  =   0.99750
-                               Volume (L)  =   1.00392
-                        Activity of water  =   1.000
-                           Ionic strength  =  8.374e-003
-                       Mass of water (kg)  =  9.999e-001
-                 Total alkalinity (eq/kg)  =  6.111e-003
-                       Total CO2 (mol/kg)  =  1.264e-002
-                      Temperature (deg C)  =  25.00
-                           Pressure (atm)  =  1.10
-                  Electrical balance (eq)  = -1.216e-009
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  18
-                                  Total H  = 1.110202e+002
-                                  Total O  = 5.553380e+001
-
-----------------------------Distribution of species----------------------------
-
-                                               Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
-
-   H+             5.808e-007  5.337e-007    -6.236    -6.273    -0.037      0.00
-   OH-            2.090e-008  1.896e-008    -7.680    -7.722    -0.042     -4.04
-   H2O            5.551e+001  9.997e-001     1.744    -0.000     0.000     18.07
-C(-4)        1.252e-003
-   CH4            1.252e-003  1.254e-003    -2.903    -2.902     0.001     32.22
-C(4)         1.264e-002
-   CO2            6.531e-003  6.543e-003    -2.185    -2.184     0.001     30.26
-   HCO3-          5.980e-003  5.452e-003    -2.223    -2.263    -0.040     24.67
-   CaHCO3+        1.258e-004  1.149e-004    -3.900    -3.940    -0.040      9.72
-   CaCO3          1.327e-006  1.329e-006    -5.877    -5.876     0.001    -14.60
-   CO3-2          6.936e-007  4.792e-007    -6.159    -6.319    -0.161     -4.13
-Ca           2.519e-003
-   Ca+2           2.392e-003  1.651e-003    -2.621    -2.782    -0.161    -17.95
-   CaHCO3+        1.258e-004  1.149e-004    -3.900    -3.940    -0.040      9.72
-   CaCO3          1.327e-006  1.329e-006    -5.877    -5.876     0.001    -14.60
-   CaOH+          5.648e-010  5.134e-010    -9.248    -9.290    -0.041     (0)  
-H(0)         7.467e-010
-   H2             3.734e-010  3.741e-010    -9.428    -9.427     0.001     28.61
-N(-3)        1.073e-003
-   NH4+           1.072e-003  9.696e-004    -2.970    -3.013    -0.043     (0)  
-   NH3            1.033e-006  1.035e-006    -5.986    -5.985     0.001     (0)  
-N(0)         3.766e-006
-   N2             1.883e-006  1.887e-006    -5.725    -5.724     0.001     29.29
-N(3)         0.000e+000
-   NO2-           0.000e+000  0.000e+000   -62.101   -62.144    -0.043     25.02
-N(5)         0.000e+000
-   NO3-           0.000e+000  0.000e+000   -84.394   -84.437    -0.043     29.59
-O(0)         0.000e+000
-   O2             0.000e+000  0.000e+000   -73.527   -73.526     0.001     30.40
-
-------------------------------Saturation indices-------------------------------
-
-	Phase               SI   log IAP   log K(298 K,   1 atm)
-
-	Aragonite        -0.77     -9.10   -8.34  CaCO3
-	Calcite          -0.62     -9.10   -8.48  CaCO3
-	CH4(g)           -0.06     -2.90   -2.84  CH4	 Pressure   0.9 atm, phi 0.998.
-	CO2(g)           -0.72     -2.18   -1.46  CO2	 Pressure   0.2 atm, phi 0.994.
-	H2(g)            -6.33     -9.43   -3.10  H2
-	H2O(g)           -1.50     -0.00    1.50  H2O	 Pressure   0.0 atm, phi 0.994.
-	N2(g)            -2.55     -5.72   -3.18  N2	 Pressure   0.0 atm, phi 1.000.
-	NH3(g)           -7.75     -5.98    1.77  NH3
-	O2(g)           -70.63    -73.53   -2.89  O2
-
-
-Reaction step 7.
-
-Using solution 1.	Solution after simulation 1.
-Using gas phase 1.	Fixed-pressure gas phase
-Using reaction 1.	
-
-Reaction 1.	
-
-	 3.200e-002 moles of the following reaction have been added:
-
-	                 Relative
-	Reactant            moles
-
-	CH2O(NH3)0.07        1.00000
-
-	                 Relative
-	Element             moles
-	C                    1.00000
-	H                    2.21000
-	N                    0.07000
-	O                    1.00000
-
------------------------------------Gas phase-----------------------------------
-
-Total pressure:  1.10      atmospheres          (Peng-Robinson calculation)
-    Gas volume:  4.69e-001 liters
-  Molar volume:  2.22e+001 liters/mole
-   P * Vm / RT:  0.99663  (Compressibility Factor Z) 
-
-                                                        Moles in gas
-                                            ----------------------------------
-Component         log P           P    phi     Initial       Final       Delta
-
-CH4(g)            -0.11  7.800e-001  0.998  0.000e+000  1.500e-002  1.500e-002
-CO2(g)            -0.55  2.806e-001  0.994  0.000e+000  5.397e-003  5.397e-003
-H2O(g)            -1.50  3.161e-002  0.994  0.000e+000  6.079e-004  6.079e-004
-N2(g)             -2.11  7.836e-003  1.000  0.000e+000  1.507e-004  1.507e-004
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	C                1.772e-002  1.772e-002
-	Ca               2.519e-003  2.519e-003
-	N                1.939e-003  1.939e-003
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   6.159      Charge balance
-                                       pe  =  -2.993      Adjusted to redox equilibrium
-       Specific Conductance (uS/cm, 25 oC) = 531
-                          Density (g/cm3)  =   0.99760
-                               Volume (L)  =   1.00420
-                        Activity of water  =   1.000
-                           Ionic strength  =  9.201e-003
-                       Mass of water (kg)  =  9.999e-001
-                 Total alkalinity (eq/kg)  =  6.966e-003
-                       Total CO2 (mol/kg)  =  1.661e-002
-                      Temperature (deg C)  =  25.00
-                           Pressure (atm)  =  1.10
-                  Electrical balance (eq)  = -1.216e-009
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  20
-                                  Total H  = 1.110219e+002
-                                  Total O  = 5.554158e+001
-
-----------------------------Distribution of species----------------------------
-
-                                               Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
-
-   H+             7.574e-007  6.938e-007    -6.121    -6.159    -0.038      0.00
-   OH-            1.614e-008  1.459e-008    -7.792    -7.836    -0.044     -4.04
-   H2O            5.551e+001  9.996e-001     1.744    -0.000     0.000     18.07
-C(-4)        1.115e-003
-   CH4            1.115e-003  1.117e-003    -2.953    -2.952     0.001     32.22
-C(4)         1.661e-002
-   CO2            9.646e-003  9.667e-003    -2.016    -2.015     0.001     30.26
-   HCO3-          6.822e-003  6.196e-003    -2.166    -2.208    -0.042     24.68
-   CaHCO3+        1.405e-004  1.278e-004    -3.852    -3.894    -0.041      9.72
-   CaCO3          1.135e-006  1.137e-006    -5.945    -5.944     0.001    -14.60
-   CO3-2          6.156e-007  4.189e-007    -6.211    -6.378    -0.167     -4.12
-Ca           2.519e-003
-   Ca+2           2.377e-003  1.617e-003    -2.624    -2.791    -0.168    -17.94
-   CaHCO3+        1.405e-004  1.278e-004    -3.852    -3.894    -0.041      9.72
-   CaCO3          1.135e-006  1.137e-006    -5.945    -5.944     0.001    -14.60
-   CaOH+          4.270e-010  3.866e-010    -9.370    -9.413    -0.043     (0)  
-H(0)         6.578e-010
-   H2             3.289e-010  3.296e-010    -9.483    -9.482     0.001     28.61
-N(-3)        1.928e-003
-   NH4+           1.927e-003  1.736e-003    -2.715    -2.760    -0.045     (0)  
-   NH3            1.423e-006  1.426e-006    -5.847    -5.846     0.001     (0)  
-N(0)         1.044e-005
-   N2             5.218e-006  5.229e-006    -5.282    -5.282     0.001     29.29
-N(3)         0.000e+000
-   NO2-           0.000e+000  0.000e+000   -61.910   -61.954    -0.045     25.03
-N(5)         0.000e+000
-   NO3-           0.000e+000  0.000e+000   -84.148   -84.193    -0.045     29.59
-O(0)         0.000e+000
-   O2             0.000e+000  0.000e+000   -73.417   -73.416     0.001     30.40
-
-------------------------------Saturation indices-------------------------------
-
-	Phase               SI   log IAP   log K(298 K,   1 atm)
-
-	Aragonite        -0.83     -9.17   -8.34  CaCO3
-	Calcite          -0.69     -9.17   -8.48  CaCO3
-	CH4(g)           -0.11     -2.95   -2.84  CH4	 Pressure   0.8 atm, phi 0.998.
-	CO2(g)           -0.55     -2.01   -1.46  CO2	 Pressure   0.3 atm, phi 0.994.
-	H2(g)            -6.38     -9.48   -3.10  H2
-	H2O(g)           -1.50     -0.00    1.50  H2O	 Pressure   0.0 atm, phi 0.994.
-	N2(g)            -2.11     -5.28   -3.18  N2	 Pressure   0.0 atm, phi 1.000.
-	NH3(g)           -7.62     -5.85    1.77  NH3
-	O2(g)           -70.52    -73.42   -2.89  O2
-
-
-Reaction step 8.
-
-Using solution 1.	Solution after simulation 1.
-Using gas phase 1.	Fixed-pressure gas phase
-Using reaction 1.	
-
-Reaction 1.	
-
-	 6.400e-002 moles of the following reaction have been added:
-
-	                 Relative
-	Reactant            moles
-
-	CH2O(NH3)0.07        1.00000
-
-	                 Relative
-	Element             moles
-	C                    1.00000
-	H                    2.21000
-	N                    0.07000
-	O                    1.00000
-
------------------------------------Gas phase-----------------------------------
-
-Total pressure:  1.10      atmospheres          (Peng-Robinson calculation)
-    Gas volume:  1.13e+000 liters
-  Molar volume:  2.22e+001 liters/mole
-   P * Vm / RT:  0.99637  (Compressibility Factor Z) 
-
-                                                        Moles in gas
-                                            ----------------------------------
-Component         log P           P    phi     Initial       Final       Delta
-
-CH4(g)            -0.17  6.838e-001  0.998  0.000e+000  3.163e-002  3.163e-002
-CO2(g)            -0.43  3.674e-001  0.994  0.000e+000  1.699e-002  1.699e-002
-H2O(g)            -1.50  3.162e-002  0.993  0.000e+000  1.463e-003  1.463e-003
-N2(g)             -1.76  1.724e-002  1.000  0.000e+000  7.973e-004  7.973e-004
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	C                2.150e-002  2.150e-002
-	Ca               2.519e-003  2.519e-003
-	N                2.886e-003  2.885e-003
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   6.095      Charge balance
-                                       pe  =  -2.907      Adjusted to redox equilibrium
-       Specific Conductance (uS/cm, 25 oC) = 566
-                          Density (g/cm3)  =   0.99769
-                               Volume (L)  =   1.00448
-                        Activity of water  =   1.000
-                           Ionic strength  =  1.010e-002
-                       Mass of water (kg)  =  9.999e-001
-                 Total alkalinity (eq/kg)  =  7.901e-003
-                       Total CO2 (mol/kg)  =  2.052e-002
-                      Temperature (deg C)  =  25.00
-                           Pressure (atm)  =  1.10
-                  Electrical balance (eq)  = -1.216e-009
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  24
-                                  Total H  = 1.110244e+002
-                                  Total O  = 5.554953e+001
-
-----------------------------Distribution of species----------------------------
-
-                                               Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
-
-   H+             8.800e-007  8.035e-007    -6.055    -6.095    -0.040      0.00
-   OH-            1.400e-008  1.259e-008    -7.854    -7.900    -0.046     -4.03
-   H2O            5.551e+001  9.995e-001     1.744    -0.000     0.000     18.07
-C(-4)        9.770e-004
-   CH4            9.770e-004  9.792e-004    -3.010    -3.009     0.001     32.22
-C(4)         2.052e-002
-   CO2            1.263e-002  1.266e-002    -1.899    -1.898     0.001     30.26
-   HCO3-          7.741e-003  7.003e-003    -2.111    -2.155    -0.044     24.69
-   CaHCO3+        1.559e-004  1.413e-004    -3.807    -3.850    -0.043      9.72
-   CaCO3          1.083e-006  1.086e-006    -5.965    -5.964     0.001    -14.60
-   CO3-2          6.103e-007  4.088e-007    -6.214    -6.389    -0.174     -4.10
-Ca           2.519e-003
-   Ca+2           2.362e-003  1.581e-003    -2.627    -2.801    -0.174    -17.93
-   CaHCO3+        1.559e-004  1.413e-004    -3.807    -3.850    -0.043      9.72
-   CaCO3          1.083e-006  1.086e-006    -5.965    -5.964     0.001    -14.60
-   CaOH+          3.621e-010  3.264e-010    -9.441    -9.486    -0.045     (0)  
-H(0)         5.949e-010
-   H2             2.975e-010  2.982e-010    -9.527    -9.526     0.001     28.61
-N(-3)        2.863e-003
-   NH4+           2.861e-003  2.565e-003    -2.543    -2.591    -0.047     (0)  
-   NH3            1.815e-006  1.819e-006    -5.741    -5.740     0.001     (0)  
-N(0)         2.295e-005
-   N2             1.148e-005  1.150e-005    -4.940    -4.939     0.001     29.29
-N(3)         0.000e+000
-   NO2-           0.000e+000  0.000e+000   -61.735   -61.782    -0.047     25.03
-N(5)         0.000e+000
-   NO3-           0.000e+000  0.000e+000   -83.930   -83.976    -0.047     29.60
-O(0)         0.000e+000
-   O2             0.000e+000  0.000e+000   -73.330   -73.329     0.001     30.40
-
-------------------------------Saturation indices-------------------------------
-
-	Phase               SI   log IAP   log K(298 K,   1 atm)
-
-	Aragonite        -0.85     -9.19   -8.34  CaCO3
-	Calcite          -0.71     -9.19   -8.48  CaCO3
-	CH4(g)           -0.17     -3.01   -2.84  CH4	 Pressure   0.7 atm, phi 0.998.
-	CO2(g)           -0.44     -1.90   -1.46  CO2	 Pressure   0.4 atm, phi 0.994.
-	H2(g)            -6.42     -9.53   -3.10  H2
-	H2O(g)           -1.50     -0.00    1.50  H2O	 Pressure   0.0 atm, phi 0.993.
-	N2(g)            -1.76     -4.94   -3.18  N2	 Pressure   0.0 atm, phi 1.000.
-	NH3(g)           -7.51     -5.74    1.77  NH3
-	O2(g)           -70.44    -73.33   -2.89  O2
-
-
-Reaction step 9.
-
-Using solution 1.	Solution after simulation 1.
-Using gas phase 1.	Fixed-pressure gas phase
-Using reaction 1.	
-
-Reaction 1.	
-
-	 1.250e-001 moles of the following reaction have been added:
-
-	                 Relative
-	Reactant            moles
-
-	CH2O(NH3)0.07        1.00000
-
-	                 Relative
-	Element             moles
-	C                    1.00000
-	H                    2.21000
-	N                    0.07000
-	O                    1.00000
-
------------------------------------Gas phase-----------------------------------
-
-Total pressure:  1.10      atmospheres          (Peng-Robinson calculation)
-    Gas volume:  2.51e+000 liters
-  Molar volume:  2.22e+001 liters/mole
-   P * Vm / RT:  0.99620  (Compressibility Factor Z) 
-
-                                                        Moles in gas
-                                            ----------------------------------
-Component         log P           P    phi     Initial       Final       Delta
-
-CH4(g)            -0.21  6.187e-001  0.998  0.000e+000  6.361e-002  6.361e-002
-CO2(g)            -0.37  4.240e-001  0.994  0.000e+000  4.359e-002  4.359e-002
-H2O(g)            -1.50  3.163e-002  0.993  0.000e+000  3.251e-003  3.251e-003
-N2(g)             -1.59  2.565e-002  1.001  0.000e+000  2.636e-003  2.636e-003
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	C                2.393e-002  2.393e-002
-	Ca               2.519e-003  2.519e-003
-	N                3.477e-003  3.477e-003
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   6.063      Charge balance
-                                       pe  =  -2.862      Adjusted to redox equilibrium
-       Specific Conductance (uS/cm, 25 oC) = 588
-                          Density (g/cm3)  =   0.99775
-                               Volume (L)  =   1.00468
-                        Activity of water  =   0.999
-                           Ionic strength  =  1.067e-002
-                       Mass of water (kg)  =  9.999e-001
-                 Total alkalinity (eq/kg)  =  8.481e-003
-                       Total CO2 (mol/kg)  =  2.305e-002
-                      Temperature (deg C)  =  25.00
-                           Pressure (atm)  =  1.10
-                  Electrical balance (eq)  = -1.216e-009
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  23
-                                  Total H  = 1.110278e+002
-                                  Total O  = 5.555556e+001
-
-----------------------------Distribution of species----------------------------
-
-                                               Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
-
-   H+             9.498e-007  8.655e-007    -6.022    -6.063    -0.040      0.00
-   OH-            1.303e-008  1.169e-008    -7.885    -7.932    -0.047     -4.03
-   H2O            5.551e+001  9.995e-001     1.744    -0.000     0.000     18.07
-C(-4)        8.840e-004
-   CH4            8.840e-004  8.861e-004    -3.054    -3.053     0.001     32.22
-C(4)         2.305e-002
-   CO2            1.457e-002  1.461e-002    -1.837    -1.835     0.001     30.26
-   HCO3-          8.312e-003  7.502e-003    -2.080    -2.125    -0.045     24.69
-   CaHCO3+        1.652e-004  1.493e-004    -3.782    -3.826    -0.044      9.73
-   CaCO3          1.063e-006  1.066e-006    -5.973    -5.972     0.001    -14.60
-   CO3-2          6.126e-007  4.065e-007    -6.213    -6.391    -0.178     -4.08
-Ca           2.519e-003
-   Ca+2           2.353e-003  1.560e-003    -2.628    -2.807    -0.178    -17.92
-   CaHCO3+        1.652e-004  1.493e-004    -3.782    -3.826    -0.044      9.73
-   CaCO3          1.063e-006  1.066e-006    -5.973    -5.972     0.001    -14.60
-   CaOH+          3.325e-010  2.990e-010    -9.478    -9.524    -0.046     (0)  
-H(0)         5.598e-010
-   H2             2.799e-010  2.806e-010    -9.553    -9.552     0.001     28.61
-N(-3)        3.443e-003
-   NH4+           3.441e-003  3.077e-003    -2.463    -2.512    -0.049     (0)  
-   NH3            2.021e-006  2.026e-006    -5.694    -5.693     0.001     (0)  
-N(0)         3.415e-005
-   N2             1.708e-005  1.712e-005    -4.768    -4.767     0.001     29.29
-N(3)         0.000e+000
-   NO2-           0.000e+000  0.000e+000   -61.640   -61.688    -0.048     25.03
-N(5)         0.000e+000
-   NO3-           0.000e+000  0.000e+000   -83.809   -83.856    -0.048     29.60
-O(0)         0.000e+000
-   O2             0.000e+000  0.000e+000   -73.278   -73.277     0.001     30.40
-
-------------------------------Saturation indices-------------------------------
-
-	Phase               SI   log IAP   log K(298 K,   1 atm)
-
-	Aragonite        -0.86     -9.20   -8.34  CaCO3
-	Calcite          -0.72     -9.20   -8.48  CaCO3
-	CH4(g)           -0.21     -3.05   -2.84  CH4	 Pressure   0.6 atm, phi 0.998.
-	CO2(g)           -0.38     -1.84   -1.46  CO2	 Pressure   0.4 atm, phi 0.994.
-	H2(g)            -6.45     -9.55   -3.10  H2
-	H2O(g)           -1.50     -0.00    1.50  H2O	 Pressure   0.0 atm, phi 0.993.
-	N2(g)            -1.59     -4.77   -3.18  N2	 Pressure   0.0 atm, phi 1.001.
-	NH3(g)           -7.46     -5.69    1.77  NH3
-	O2(g)           -70.38    -73.28   -2.89  O2
-
-
-Reaction step 10.
-
-Using solution 1.	Solution after simulation 1.
-Using gas phase 1.	Fixed-pressure gas phase
-Using reaction 1.	
-
-Reaction 1.	
-
-	 2.500e-001 moles of the following reaction have been added:
-
-	                 Relative
-	Reactant            moles
-
-	CH2O(NH3)0.07        1.00000
-
-	                 Relative
-	Element             moles
-	C                    1.00000
-	H                    2.21000
-	N                    0.07000
-	O                    1.00000
-
------------------------------------Gas phase-----------------------------------
-
-Total pressure:  1.10      atmospheres          (Peng-Robinson calculation)
-    Gas volume:  5.42e+000 liters
-  Molar volume:  2.22e+001 liters/mole
-   P * Vm / RT:  0.99611  (Compressibility Factor Z) 
-
-                                                        Moles in gas
-                                            ----------------------------------
-Component         log P           P    phi     Initial       Final       Delta
-
-CH4(g)            -0.24  5.813e-001  0.998  0.000e+000  1.293e-001  1.293e-001
-CO2(g)            -0.34  4.563e-001  0.994  0.000e+000  1.015e-001  1.015e-001
-H2O(g)            -1.50  3.163e-002  0.993  0.000e+000  7.038e-003  7.038e-003
-N2(g)             -1.51  3.083e-002  1.001  0.000e+000  6.860e-003  6.860e-003
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	C                2.528e-002  2.528e-002
-	Ca               2.519e-003  2.519e-003
-	N                3.780e-003  3.780e-003
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   6.045      Charge balance
-                                       pe  =  -2.837      Adjusted to redox equilibrium
-       Specific Conductance (uS/cm, 25 oC) = 599
-                          Density (g/cm3)  =   0.99778
-                               Volume (L)  =   1.00482
-                        Activity of water  =   0.999
-                           Ionic strength  =  1.095e-002
-                       Mass of water (kg)  =  9.999e-001
-                 Total alkalinity (eq/kg)  =  8.777e-003
-                       Total CO2 (mol/kg)  =  2.445e-002
-                      Temperature (deg C)  =  25.00
-                           Pressure (atm)  =  1.10
-                  Electrical balance (eq)  = -1.216e-009
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  21
-                                  Total H  = 1.110335e+002
-                                  Total O  = 5.556092e+001
-
-----------------------------Distribution of species----------------------------
-
-                                               Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
-
-   H+             9.895e-007  9.009e-007    -6.005    -6.045    -0.041      0.00
-   OH-            1.253e-008  1.123e-008    -7.902    -7.950    -0.048     -4.03
-   H2O            5.551e+001  9.995e-001     1.744    -0.000     0.000     18.07
-C(-4)        8.304e-004
-   CH4            8.304e-004  8.325e-004    -3.081    -3.080     0.001     32.22
-C(4)         2.445e-002
-   CO2            1.568e-002  1.572e-002    -1.805    -1.804     0.001     30.26
-   HCO3-          8.603e-003  7.756e-003    -2.065    -2.110    -0.045     24.70
-   CaHCO3+        1.698e-004  1.534e-004    -3.770    -3.814    -0.044      9.73
-   CaCO3          1.049e-006  1.051e-006    -5.979    -5.978     0.001    -14.60
-   CO3-2          6.113e-007  4.038e-007    -6.214    -6.394    -0.180     -4.08
-Ca           2.519e-003
-   Ca+2           2.348e-003  1.550e-003    -2.629    -2.810    -0.180    -17.91
-   CaHCO3+        1.698e-004  1.534e-004    -3.770    -3.814    -0.044      9.73
-   CaCO3          1.049e-006  1.051e-006    -5.979    -5.978     0.001    -14.60
-   CaOH+          3.178e-010  2.854e-010    -9.498    -9.545    -0.047     (0)  
-H(0)         5.410e-010
-   H2             2.705e-010  2.712e-010    -9.568    -9.567     0.001     28.61
-N(-3)        3.739e-003
-   NH4+           3.737e-003  3.337e-003    -2.427    -2.477    -0.049     (0)  
-   NH3            2.106e-006  2.111e-006    -5.677    -5.675     0.001     (0)  
-N(0)         4.106e-005
-   N2             2.053e-005  2.058e-005    -4.688    -4.687     0.001     29.29
-N(3)         0.000e+000
-   NO2-           0.000e+000  0.000e+000   -61.595   -61.643    -0.048     25.04
-N(5)         0.000e+000
-   NO3-           0.000e+000  0.000e+000   -83.749   -83.797    -0.048     29.60
-O(0)         0.000e+000
-   O2             0.000e+000  0.000e+000   -73.248   -73.247     0.001     30.40
-
-------------------------------Saturation indices-------------------------------
-
-	Phase               SI   log IAP   log K(298 K,   1 atm)
-
-	Aragonite        -0.87     -9.20   -8.34  CaCO3
-	Calcite          -0.72     -9.20   -8.48  CaCO3
-	CH4(g)           -0.24     -3.08   -2.84  CH4	 Pressure   0.6 atm, phi 0.998.
-	CO2(g)           -0.34     -1.80   -1.46  CO2	 Pressure   0.5 atm, phi 0.994.
-	H2(g)            -6.47     -9.57   -3.10  H2
-	H2O(g)           -1.50     -0.00    1.50  H2O	 Pressure   0.0 atm, phi 0.993.
-	N2(g)            -1.51     -4.69   -3.18  N2	 Pressure   0.0 atm, phi 1.001.
-	NH3(g)           -7.45     -5.68    1.77  NH3
-	O2(g)           -70.35    -73.25   -2.89  O2
-
-
-Reaction step 11.
-
-Using solution 1.	Solution after simulation 1.
-Using gas phase 1.	Fixed-pressure gas phase
-Using reaction 1.	
-
-Reaction 1.	
-
-	 5.000e-001 moles of the following reaction have been added:
-
-	                 Relative
-	Reactant            moles
-
-	CH2O(NH3)0.07        1.00000
-
-	                 Relative
-	Element             moles
-	C                    1.00000
-	H                    2.21000
-	N                    0.07000
-	O                    1.00000
-
------------------------------------Gas phase-----------------------------------
-
-Total pressure:  1.10      atmospheres          (Peng-Robinson calculation)
-    Gas volume:  1.13e+001 liters
-  Molar volume:  2.22e+001 liters/mole
-   P * Vm / RT:  0.99606  (Compressibility Factor Z) 
-
-                                                        Moles in gas
-                                            ----------------------------------
-Component         log P           P    phi     Initial       Final       Delta
-
-CH4(g)            -0.25  5.622e-001  0.998  0.000e+000  2.609e-001  2.609e-001
-CO2(g)            -0.33  4.726e-001  0.994  0.000e+000  2.193e-001  2.193e-001
-H2O(g)            -1.50  3.164e-002  0.993  0.000e+000  1.468e-002  1.468e-002
-N2(g)             -1.48  3.349e-002  1.001  0.000e+000  1.554e-002  1.554e-002
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	C                2.596e-002  2.596e-002
-	Ca               2.519e-003  2.519e-003
-	N                3.923e-003  3.923e-003
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   6.037      Charge balance
-                                       pe  =  -2.825      Adjusted to redox equilibrium
-       Specific Conductance (uS/cm, 25 oC) = 604
-                          Density (g/cm3)  =   0.99780
-                               Volume (L)  =   1.00497
-                        Activity of water  =   0.999
-                           Ionic strength  =  1.109e-002
-                       Mass of water (kg)  =  1.000e+000
-                 Total alkalinity (eq/kg)  =  8.915e-003
-                       Total CO2 (mol/kg)  =  2.515e-002
-                      Temperature (deg C)  =  25.00
-                           Pressure (atm)  =  1.10
-                  Electrical balance (eq)  = -1.216e-009
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  25
-                                  Total H  = 1.110446e+002
-                                  Total O  = 5.556770e+001
-
-----------------------------Distribution of species----------------------------
-
-                                               Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
-
-   H+             1.010e-006  9.192e-007    -5.996    -6.037    -0.041      0.00
-   OH-            1.229e-008  1.101e-008    -7.910    -7.958    -0.048     -4.03
-   H2O            5.551e+001  9.995e-001     1.744    -0.000     0.000     18.07
-C(-4)        8.032e-004
-   CH4            8.032e-004  8.052e-004    -3.095    -3.094     0.001     32.22
-C(4)         2.515e-002
-   CO2            1.624e-002  1.628e-002    -1.789    -1.788     0.001     30.26
-   HCO3-          8.739e-003  7.874e-003    -2.059    -2.104    -0.045     24.70
-   CaHCO3+        1.720e-004  1.552e-004    -3.765    -3.809    -0.044      9.73
-   CaCO3          1.040e-006  1.043e-006    -5.983    -5.982     0.001    -14.60
-   CO3-2          6.095e-007  4.018e-007    -6.215    -6.396    -0.181     -4.08
-Ca           2.519e-003
-   Ca+2           2.346e-003  1.545e-003    -2.630    -2.811    -0.181    -17.91
-   CaHCO3+        1.720e-004  1.552e-004    -3.765    -3.809    -0.044      9.73
-   CaCO3          1.040e-006  1.043e-006    -5.983    -5.982     0.001    -14.60
-   CaOH+          3.106e-010  2.788e-010    -9.508    -9.555    -0.047     (0)  
-H(0)         5.318e-010
-   H2             2.659e-010  2.666e-010    -9.575    -9.574     0.001     28.61
-N(-3)        3.878e-003
-   NH4+           3.876e-003  3.459e-003    -2.412    -2.461    -0.049     (0)  
-   NH3            2.139e-006  2.144e-006    -5.670    -5.669     0.001     (0)  
-N(0)         4.460e-005
-   N2             2.230e-005  2.236e-005    -4.652    -4.651     0.001     29.29
-N(3)         0.000e+000
-   NO2-           0.000e+000  0.000e+000   -61.574   -61.623    -0.049     25.04
-N(5)         0.000e+000
-   NO3-           0.000e+000  0.000e+000   -83.720   -83.769    -0.049     29.60
-O(0)         0.000e+000
-   O2             0.000e+000  0.000e+000   -73.233   -73.232     0.001     30.40
-
-------------------------------Saturation indices-------------------------------
-
-	Phase               SI   log IAP   log K(298 K,   1 atm)
-
-	Aragonite        -0.87     -9.21   -8.34  CaCO3
-	Calcite          -0.73     -9.21   -8.48  CaCO3
-	CH4(g)           -0.25     -3.09   -2.84  CH4	 Pressure   0.6 atm, phi 0.998.
-	CO2(g)           -0.33     -1.79   -1.46  CO2	 Pressure   0.5 atm, phi 0.994.
-	H2(g)            -6.47     -9.57   -3.10  H2
-	H2O(g)           -1.50     -0.00    1.50  H2O	 Pressure   0.0 atm, phi 0.993.
-	N2(g)            -1.47     -4.65   -3.18  N2	 Pressure   0.0 atm, phi 1.001.
-	NH3(g)           -7.44     -5.67    1.77  NH3
-	O2(g)           -70.34    -73.23   -2.89  O2
-
-
-Reaction step 12.
-
-Using solution 1.	Solution after simulation 1.
-Using gas phase 1.	Fixed-pressure gas phase
-Using reaction 1.	
-
-Reaction 1.	
-
-	 1.000e+000 moles of the following reaction have been added:
-
-	                 Relative
-	Reactant            moles
-
-	CH2O(NH3)0.07        1.00000
-
-	                 Relative
-	Element             moles
-	C                    1.00000
-	H                    2.21000
-	N                    0.07000
-	O                    1.00000
-
------------------------------------Gas phase-----------------------------------
-
-Total pressure:  1.10      atmospheres          (Peng-Robinson calculation)
-    Gas volume:  2.31e+001 liters
-  Molar volume:  2.22e+001 liters/mole
-   P * Vm / RT:  0.99604  (Compressibility Factor Z) 
-
-                                                        Moles in gas
-                                            ----------------------------------
-Component         log P           P    phi     Initial       Final       Delta
-
-CH4(g)            -0.26  5.527e-001  0.998  0.000e+000  5.240e-001  5.240e-001
-CO2(g)            -0.32  4.808e-001  0.994  0.000e+000  4.558e-001  4.558e-001
-H2O(g)            -1.50  3.164e-002  0.993  0.000e+000  2.999e-002  2.999e-002
-N2(g)             -1.46  3.481e-002  1.001  0.000e+000  3.300e-002  3.300e-002
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	C                2.629e-002  2.629e-002
-	Ca               2.518e-003  2.519e-003
-	N                3.991e-003  3.991e-003
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   6.032      Charge balance
-                                       pe  =  -2.818      Adjusted to redox equilibrium
-       Specific Conductance (uS/cm, 25 oC) = 606
-                          Density (g/cm3)  =   0.99780
-                               Volume (L)  =   1.00519
-                        Activity of water  =   0.999
-                           Ionic strength  =  1.115e-002
-                       Mass of water (kg)  =  1.000e+000
-                 Total alkalinity (eq/kg)  =  8.981e-003
-                       Total CO2 (mol/kg)  =  2.550e-002
-                      Temperature (deg C)  =  25.00
-                           Pressure (atm)  =  1.10
-                  Electrical balance (eq)  = -1.216e-009
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  25
-                                  Total H  = 1.110665e+002
-                                  Total O  = 5.557929e+001
-
-----------------------------Distribution of species----------------------------
-
-                                               Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
-
-   H+             1.021e-006  9.285e-007    -5.991    -6.032    -0.041      0.00
-   OH-            1.217e-008  1.090e-008    -7.915    -7.963    -0.048     -4.03
-   H2O            5.551e+001  9.994e-001     1.744    -0.000     0.000     18.07
-C(-4)        7.896e-004
-   CH4            7.896e-004  7.916e-004    -3.103    -3.101     0.001     32.22
-C(4)         2.550e-002
-   CO2            1.652e-002  1.656e-002    -1.782    -1.781     0.001     30.26
-   HCO3-          8.803e-003  7.930e-003    -2.055    -2.101    -0.045     24.70
-   CaHCO3+        1.730e-004  1.561e-004    -3.762    -3.807    -0.045      9.73
-   CaCO3          1.035e-006  1.038e-006    -5.985    -5.984     0.001    -14.60
-   CO3-2          6.083e-007  4.006e-007    -6.216    -6.397    -0.181     -4.08
-Ca           2.518e-003
-   Ca+2           2.344e-003  1.543e-003    -2.630    -2.812    -0.182    -17.91
-   CaHCO3+        1.730e-004  1.561e-004    -3.762    -3.807    -0.045      9.73
-   CaCO3          1.035e-006  1.038e-006    -5.985    -5.984     0.001    -14.60
-   CaOH+          3.071e-010  2.756e-010    -9.513    -9.560    -0.047     (0)  
-H(0)         5.273e-010
-   H2             2.636e-010  2.643e-010    -9.579    -9.578     0.001     28.61
-N(-3)        3.944e-003
-   NH4+           3.942e-003  3.517e-003    -2.404    -2.454    -0.050     (0)  
-   NH3            2.153e-006  2.158e-006    -5.667    -5.666     0.001     (0)  
-N(0)         4.636e-005
-   N2             2.318e-005  2.324e-005    -4.635    -4.634     0.001     29.29
-N(3)         0.000e+000
-   NO2-           0.000e+000  0.000e+000   -61.565   -61.613    -0.049     25.04
-N(5)         0.000e+000
-   NO3-           0.000e+000  0.000e+000   -83.707   -83.756    -0.049     29.60
-O(0)         0.000e+000
-   O2             0.000e+000  0.000e+000   -73.226   -73.225     0.001     30.40
-
-------------------------------Saturation indices-------------------------------
-
-	Phase               SI   log IAP   log K(298 K,   1 atm)
-
-	Aragonite        -0.87     -9.21   -8.34  CaCO3
-	Calcite          -0.73     -9.21   -8.48  CaCO3
-	CH4(g)           -0.26     -3.10   -2.84  CH4	 Pressure   0.6 atm, phi 0.998.
-	CO2(g)           -0.32     -1.78   -1.46  CO2	 Pressure   0.5 atm, phi 0.994.
-	H2(g)            -6.48     -9.58   -3.10  H2
-	H2O(g)           -1.50     -0.00    1.50  H2O	 Pressure   0.0 atm, phi 0.993.
-	N2(g)            -1.46     -4.63   -3.18  N2	 Pressure   0.0 atm, phi 1.001.
-	NH3(g)           -7.44     -5.67    1.77  NH3
-	O2(g)           -70.33    -73.22   -2.89  O2
-
-
-------------------
-End of simulation.
-------------------
-
-------------------------------------
-Reading input data for simulation 3.
-------------------------------------
-
-	USE solution 1
-	USE reaction 1
-	GAS_PHASE 1 Fixed volume gas phase
-	        fixed_volume
-	        volume         23.19
-	        CO2(g)          0.0
-	        CH4(g)          0.0
-	        N2(g)           0.0
-	        H2O(g)          0.0
-	        equilibrate 1
-	USER_GRAPH 1
-	        -headings Fixed_Volume: CH4 CO2 N2 H2O
-	  -start
-	  10 mM_OM = RXN * 1e3
-	  20 PLOT_XY -10, -10, line_width = 0, symbol_size = 0
-	  30 PLOT_XY mM_OM, SI("CH4(g)"), color = Black, symbol = Circle
-	  40 PLOT_XY mM_OM, SI("CO2(g)"), color = Red, symbol = Circle
-	  50 PLOT_XY mM_OM, SI("N2(g)"), color = Teal, symbol = Circle
-	  60 PLOT_XY mM_OM, SI("H2O(g)"), color = Blue, symbol = Circle, symbol_size = 5
-	  -end
-	USER_GRAPH 2
-	        -headings Fixed_V:...Pressure Fixed_V:...Volume
-	  -start
-	  10 mM_OM = RXN * 1e3
-	  20 tot_p = SR("CH4(g)") + SR("CO2(g)") + SR("N2(g)") + SR("H2O(g)")
-	  30 PLOT_XY mM_OM, LOG10(tot_p), color = Magenta, symbol = Circle
-	  40 PLOT_XY mM_OM, 23.19, color = Cyan, line_width = 1 symbol = Circle, y_axis = 2
-	  -end
-	END
---------------------------------------------------------
-Beginning of initial gas_phase-composition calculations.
---------------------------------------------------------
-
-Gas_Phase 1.	Fixed volume gas phase
-
------------------------------------Gas phase-----------------------------------
-
-Total pressure:  0.06      atmospheres 
-    Gas volume:  2.32e+001 liters
-  Molar volume:  3.88e+002 liters/mole
-
-                                                        Moles in gas
-                                            ----------------------------------
-Component                log P           P     Initial       Final       Delta
-
-CH4(g)                  -21.50  3.135e-022  2.972e-022  2.972e-022  0.000e+000
-CO2(g)                   -1.50  3.162e-002  2.997e-002  2.997e-002  0.000e+000
-H2O(g)                   -1.50  3.141e-002  2.977e-002  2.977e-002  0.000e+000
-N2(g)                   -99.99  0.000e+000  0.000e+000  0.000e+000  0.000e+000
-
-WARNING: While initializing gas phase composition by equilibrating:
-         Found definitions of gas' critical temperature and pressure.
-         Going to use Peng-Robinson in subsequent calculations.
-
------------------------------------------
-Beginning of batch-reaction calculations.
------------------------------------------
-
-Reaction step 1.
-
-Using solution 1.	Solution after simulation 1.
-Using gas phase 1.	Gas phase after simulation 3.
-Using reaction 1.	
-
-Reaction 1.	
-
-	 1.000e-003 moles of the following reaction have been added:
-
-	                 Relative
-	Reactant            moles
-
-	CH2O(NH3)0.07        1.00000
-
-	                 Relative
-	Element             moles
-	C                    1.00000
-	H                    2.21000
-	N                    0.07000
-	O                    1.00000
-
------------------------------------Gas phase-----------------------------------
-
-Total pressure:  0.06      atmospheres          (Peng-Robinson calculation)
-    Gas volume:  2.32e+001 liters
-  Molar volume:  3.81e+002 liters/mole
-   P * Vm / RT:  0.99943  (Compressibility Factor Z) 
-
-                                                        Moles in gas
-                                            ----------------------------------
-Component         log P           P    phi     Initial       Final       Delta
-
-CH4(g)            -3.26  5.529e-004  1.000  2.972e-022  5.243e-004  5.243e-004
-CO2(g)            -1.49  3.208e-002  1.000  2.997e-002  3.042e-002  4.560e-004
-H2O(g)            -1.50  3.144e-002  0.999  2.977e-002  2.982e-002  4.337e-005
-N2(g)             -4.45  3.529e-005  1.000  0.000e+000  3.347e-005  3.347e-005
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	C                6.143e-003  6.143e-003
-	Ca               2.519e-003  2.519e-003
-	N                3.065e-006  3.065e-006
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   6.960      Charge balance
-                                       pe  =  -3.518      Adjusted to redox equilibrium
-       Specific Conductance (uS/cm, 25 oC) = 458
-                          Density (g/cm3)  =   0.99734
-                               Volume (L)  =   1.00338
-                        Activity of water  =   1.000
-                           Ionic strength  =  7.334e-003
-                       Mass of water (kg)  =  1.000e+000
-                 Total alkalinity (eq/kg)  =  5.041e-003
-                       Total CO2 (mol/kg)  =  6.142e-003
-                      Temperature (deg C)  =  25.00
-                           Pressure (atm)  =  0.06
-                  Electrical balance (eq)  = -1.216e-009
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  24
-                                  Total H  = 1.110125e+002
-                                  Total O  = 5.552103e+001
-
-----------------------------Distribution of species----------------------------
-
-                                               Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
-
-   H+             1.188e-007  1.097e-007    -6.925    -6.960    -0.035      0.00
-   OH-            1.011e-007  9.227e-008    -6.995    -7.035    -0.040     -4.05
-   H2O            5.551e+001  9.999e-001     1.744    -0.000     0.000     18.07
-C(-4)        7.925e-007
-   CH4            7.925e-007  7.939e-007    -6.101    -6.100     0.001     32.22
-C(4)         6.142e-003
-   HCO3-          4.918e-003  4.507e-003    -2.308    -2.346    -0.038     24.66
-   CO2            1.110e-003  1.112e-003    -2.955    -2.954     0.001     30.25
-   CaHCO3+        1.063e-004  9.755e-005    -3.973    -4.011    -0.037      9.71
-   CaCO3          5.483e-006  5.492e-006    -5.261    -5.260     0.001    -14.61
-   CO3-2          2.733e-006  1.927e-006    -5.563    -5.715    -0.152     -4.17
-Ca           2.519e-003
-   Ca+2           2.407e-003  1.696e-003    -2.618    -2.770    -0.152    -17.98
-   CaHCO3+        1.063e-004  9.755e-005    -3.973    -4.011    -0.037      9.71
-   CaCO3          5.483e-006  5.492e-006    -5.261    -5.260     0.001    -14.61
-   CaOH+          2.809e-009  2.567e-009    -8.552    -8.591    -0.039     (0)  
-H(0)         1.846e-010
-   H2             9.228e-011  9.244e-011   -10.035   -10.034     0.001     28.61
-N(-3)        3.018e-006
-   NH4+           3.004e-006  2.735e-006    -5.522    -5.563    -0.041     (0)  
-   NH3            1.419e-008  1.421e-008    -7.848    -7.847     0.001     (0)  
-N(0)         4.703e-008
-   N2             2.351e-008  2.355e-008    -7.629    -7.628     0.001     29.29
-N(3)         0.000e+000
-   NO2-           0.000e+000  0.000e+000   -61.458   -61.498    -0.040     25.02
-N(5)         0.000e+000
-   NO3-           0.000e+000  0.000e+000   -83.144   -83.184    -0.040     29.58
-O(0)         0.000e+000
-   O2             0.000e+000  0.000e+000   -72.313   -72.312     0.001     30.40
-
-------------------------------Saturation indices-------------------------------
-
-	Phase               SI   log IAP   log K(298 K,   0 atm)
-
-	Aragonite        -0.15     -8.49   -8.34  CaCO3
-	Calcite          -0.01     -8.49   -8.48  CaCO3
-	CH4(g)           -3.26     -6.10   -2.84  CH4	 Pressure   0.0 atm, phi 1.000.
-	CO2(g)           -1.49     -2.95   -1.46  CO2	 Pressure   0.0 atm, phi 1.000.
-	H2(g)            -6.93    -10.03   -3.10  H2
-	H2O(g)           -1.50     -0.00    1.50  H2O	 Pressure   0.0 atm, phi 0.999.
-	N2(g)            -4.45     -7.63   -3.18  N2	 Pressure   0.0 atm, phi 1.000.
-	NH3(g)           -9.62     -7.85    1.77  NH3
-	O2(g)           -69.42    -72.31   -2.89  O2
-
-
-Reaction step 2.
-
-Using solution 1.	Solution after simulation 1.
-Using gas phase 1.	Gas phase after simulation 3.
-Using reaction 1.	
-
-Reaction 1.	
-
-	 2.000e-003 moles of the following reaction have been added:
-
-	                 Relative
-	Reactant            moles
-
-	CH2O(NH3)0.07        1.00000
-
-	                 Relative
-	Element             moles
-	C                    1.00000
-	H                    2.21000
-	N                    0.07000
-	O                    1.00000
-
------------------------------------Gas phase-----------------------------------
-
-Total pressure:  0.07      atmospheres          (Peng-Robinson calculation)
-    Gas volume:  2.32e+001 liters
-  Molar volume:  3.75e+002 liters/mole
-   P * Vm / RT:  0.99943  (Compressibility Factor Z) 
-
-                                                        Moles in gas
-                                            ----------------------------------
-Component         log P           P    phi     Initial       Final       Delta
-
-CH4(g)            -2.96  1.106e-003  1.000  2.972e-022  1.049e-003  1.049e-003
-CO2(g)            -1.49  3.256e-002  1.000  2.997e-002  3.088e-002  9.115e-004
-H2O(g)            -1.50  3.144e-002  0.999  2.977e-002  2.982e-002  4.367e-005
-N2(g)             -4.15  7.081e-005  1.000  0.000e+000  6.716e-005  6.716e-005
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	C                6.163e-003  6.163e-003
-	Ca               2.519e-003  2.519e-003
-	N                5.688e-006  5.688e-006
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   6.954      Charge balance
-                                       pe  =  -3.548      Adjusted to redox equilibrium
-       Specific Conductance (uS/cm, 25 oC) = 458
-                          Density (g/cm3)  =   0.99734
-                               Volume (L)  =   1.00338
-                        Activity of water  =   1.000
-                           Ionic strength  =  7.336e-003
-                       Mass of water (kg)  =  1.000e+000
-                 Total alkalinity (eq/kg)  =  5.044e-003
-                       Total CO2 (mol/kg)  =  6.162e-003
-                      Temperature (deg C)  =  25.00
-                           Pressure (atm)  =  0.07
-                  Electrical balance (eq)  = -1.216e-009
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  29
-                                  Total H  = 1.110126e+002
-                                  Total O  = 5.552112e+001
-
-----------------------------Distribution of species----------------------------
-
-                                               Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
-
-   H+             1.206e-007  1.113e-007    -6.919    -6.954    -0.035      0.00
-   OH-            9.969e-008  9.096e-008    -7.001    -7.041    -0.040     -4.05
-   H2O            5.551e+001  9.999e-001     1.744    -0.000     0.000     18.07
-C(-4)        1.585e-006
-   CH4            1.585e-006  1.588e-006    -5.800    -5.799     0.001     32.22
-C(4)         6.162e-003
-   HCO3-          4.921e-003  4.509e-003    -2.308    -2.346    -0.038     24.66
-   CO2            1.126e-003  1.128e-003    -2.948    -2.948     0.001     30.25
-   CaHCO3+        1.064e-004  9.760e-005    -3.973    -4.011    -0.037      9.71
-   CaCO3          5.408e-006  5.417e-006    -5.267    -5.266     0.001    -14.61
-   CO3-2          2.696e-006  1.901e-006    -5.569    -5.721    -0.152     -4.17
-Ca           2.519e-003
-   Ca+2           2.407e-003  1.696e-003    -2.618    -2.770    -0.152    -17.98
-   CaHCO3+        1.064e-004  9.760e-005    -3.973    -4.011    -0.037      9.71
-   CaCO3          5.408e-006  5.417e-006    -5.267    -5.266     0.001    -14.61
-   CaOH+          2.769e-009  2.530e-009    -8.558    -8.597    -0.039     (0)  
-H(0)         2.187e-010
-   H2             1.093e-010  1.095e-010    -9.961    -9.960     0.001     28.61
-N(-3)        5.594e-006
-   NH4+           5.568e-006  5.068e-006    -5.254    -5.295    -0.041     (0)  
-   NH3            2.592e-008  2.596e-008    -7.586    -7.586     0.001     (0)  
-N(0)         9.437e-008
-   N2             4.718e-008  4.726e-008    -7.326    -7.325     0.001     29.29
-N(3)         0.000e+000
-   NO2-           0.000e+000  0.000e+000   -61.423   -61.463    -0.040     25.02
-N(5)         0.000e+000
-   NO3-           0.000e+000  0.000e+000   -83.183   -83.223    -0.040     29.58
-O(0)         0.000e+000
-   O2             0.000e+000  0.000e+000   -72.460   -72.459     0.001     30.40
-
-------------------------------Saturation indices-------------------------------
-
-	Phase               SI   log IAP   log K(298 K,   0 atm)
-
-	Aragonite        -0.16     -8.49   -8.34  CaCO3
-	Calcite          -0.01     -8.49   -8.48  CaCO3
-	CH4(g)           -2.96     -5.80   -2.84  CH4	 Pressure   0.0 atm, phi 1.000.
-	CO2(g)           -1.49     -2.95   -1.46  CO2	 Pressure   0.0 atm, phi 1.000.
-	H2(g)            -6.86     -9.96   -3.10  H2
-	H2O(g)           -1.50     -0.00    1.50  H2O	 Pressure   0.0 atm, phi 0.999.
-	N2(g)            -4.15     -7.33   -3.18  N2	 Pressure   0.0 atm, phi 1.000.
-	NH3(g)           -9.36     -7.59    1.77  NH3
-	O2(g)           -69.57    -72.46   -2.89  O2
-
-
-Reaction step 3.
-
-Using solution 1.	Solution after simulation 1.
-Using gas phase 1.	Gas phase after simulation 3.
-Using reaction 1.	
-
-Reaction 1.	
-
-	 3.000e-003 moles of the following reaction have been added:
-
-	                 Relative
-	Reactant            moles
-
-	CH2O(NH3)0.07        1.00000
-
-	                 Relative
-	Element             moles
-	C                    1.00000
-	H                    2.21000
-	N                    0.07000
-	O                    1.00000
-
------------------------------------Gas phase-----------------------------------
-
-Total pressure:  0.07      atmospheres          (Peng-Robinson calculation)
-    Gas volume:  2.32e+001 liters
-  Molar volume:  3.69e+002 liters/mole
-   P * Vm / RT:  0.99943  (Compressibility Factor Z) 
-
-                                                        Moles in gas
-                                            ----------------------------------
-Component         log P           P    phi     Initial       Final       Delta
-
-CH4(g)            -2.78  1.659e-003  1.000  2.972e-022  1.573e-003  1.573e-003
-CO2(g)            -1.48  3.304e-002  1.000  2.997e-002  3.134e-002  1.367e-003
-H2O(g)            -1.50  3.144e-002  0.999  2.977e-002  2.982e-002  4.397e-005
-N2(g)             -3.97  1.064e-004  1.000  0.000e+000  1.009e-004  1.009e-004
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	C                6.183e-003  6.183e-003
-	Ca               2.519e-003  2.519e-003
-	N                8.193e-006  8.193e-006
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   6.948      Charge balance
-                                       pe  =  -3.564      Adjusted to redox equilibrium
-       Specific Conductance (uS/cm, 25 oC) = 458
-                          Density (g/cm3)  =   0.99735
-                               Volume (L)  =   1.00338
-                        Activity of water  =   1.000
-                           Ionic strength  =  7.339e-003
-                       Mass of water (kg)  =  1.000e+000
-                 Total alkalinity (eq/kg)  =  5.046e-003
-                       Total CO2 (mol/kg)  =  6.181e-003
-                      Temperature (deg C)  =  25.00
-                           Pressure (atm)  =  0.07
-                  Electrical balance (eq)  = -1.216e-009
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  28
-                                  Total H  = 1.110127e+002
-                                  Total O  = 5.552120e+001
-
-----------------------------Distribution of species----------------------------
-
-                                               Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
-
-   H+             1.223e-007  1.128e-007    -6.913    -6.948    -0.035      0.00
-   OH-            9.829e-008  8.969e-008    -7.007    -7.047    -0.040     -4.05
-   H2O            5.551e+001  9.999e-001     1.744    -0.000     0.000     18.07
-C(-4)        2.378e-006
-   CH4            2.378e-006  2.382e-006    -5.624    -5.623     0.001     32.22
-C(4)         6.181e-003
-   HCO3-          4.924e-003  4.512e-003    -2.308    -2.346    -0.038     24.66
-   CO2            1.143e-003  1.145e-003    -2.942    -2.941     0.001     30.25
-   CaHCO3+        1.064e-004  9.765e-005    -3.973    -4.010    -0.037      9.71
-   CaCO3          5.335e-006  5.344e-006    -5.273    -5.272     0.001    -14.61
-   CO3-2          2.659e-006  1.875e-006    -5.575    -5.727    -0.152     -4.17
-Ca           2.519e-003
-   Ca+2           2.407e-003  1.696e-003    -2.618    -2.770    -0.152    -17.98
-   CaHCO3+        1.064e-004  9.765e-005    -3.973    -4.010    -0.037      9.71
-   CaCO3          5.335e-006  5.344e-006    -5.273    -5.272     0.001    -14.61
-   CaOH+          2.730e-009  2.495e-009    -8.564    -8.603    -0.039     (0)  
-H(0)         2.411e-010
-   H2             1.206e-010  1.208e-010    -9.919    -9.918     0.001     28.61
-N(-3)        8.051e-006
-   NH4+           8.015e-006  7.296e-006    -5.096    -5.137    -0.041     (0)  
-   NH3            3.678e-008  3.685e-008    -7.434    -7.434     0.001     (0)  
-N(0)         1.418e-007
-   N2             7.089e-008  7.101e-008    -7.149    -7.149     0.001     29.29
-N(3)         0.000e+000
-   NO2-           0.000e+000  0.000e+000   -61.405   -61.445    -0.040     25.02
-N(5)         0.000e+000
-   NO3-           0.000e+000  0.000e+000   -83.207   -83.247    -0.040     29.58
-O(0)         0.000e+000
-   O2             0.000e+000  0.000e+000   -72.545   -72.544     0.001     30.40
-
-------------------------------Saturation indices-------------------------------
-
-	Phase               SI   log IAP   log K(298 K,   0 atm)
-
-	Aragonite        -0.16     -8.50   -8.34  CaCO3
-	Calcite          -0.02     -8.50   -8.48  CaCO3
-	CH4(g)           -2.78     -5.62   -2.84  CH4	 Pressure   0.0 atm, phi 1.000.
-	CO2(g)           -1.48     -2.94   -1.46  CO2	 Pressure   0.0 atm, phi 1.000.
-	H2(g)            -6.82     -9.92   -3.10  H2
-	H2O(g)           -1.50     -0.00    1.50  H2O	 Pressure   0.0 atm, phi 0.999.
-	N2(g)            -3.97     -7.15   -3.18  N2	 Pressure   0.0 atm, phi 1.000.
-	NH3(g)           -9.20     -7.43    1.77  NH3
-	O2(g)           -69.65    -72.54   -2.89  O2
-
-
-Reaction step 4.
-
-Using solution 1.	Solution after simulation 1.
-Using gas phase 1.	Gas phase after simulation 3.
-Using reaction 1.	
-
-Reaction 1.	
-
-	 4.000e-003 moles of the following reaction have been added:
-
-	                 Relative
-	Reactant            moles
-
-	CH2O(NH3)0.07        1.00000
-
-	                 Relative
-	Element             moles
-	C                    1.00000
-	H                    2.21000
-	N                    0.07000
-	O                    1.00000
-
------------------------------------Gas phase-----------------------------------
-
-Total pressure:  0.07      atmospheres          (Peng-Robinson calculation)
-    Gas volume:  2.32e+001 liters
-  Molar volume:  3.63e+002 liters/mole
-   P * Vm / RT:  0.99943  (Compressibility Factor Z) 
-
-                                                        Moles in gas
-                                            ----------------------------------
-Component         log P           P    phi     Initial       Final       Delta
-
-CH4(g)            -2.66  2.212e-003  1.000  2.972e-022  2.098e-003  2.098e-003
-CO2(g)            -1.47  3.352e-002  1.000  2.997e-002  3.179e-002  1.823e-003
-H2O(g)            -1.50  3.144e-002  0.999  2.977e-002  2.982e-002  4.427e-005
-N2(g)             -3.85  1.420e-004  1.000  0.000e+000  1.347e-004  1.347e-004
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	C                6.203e-003  6.203e-003
-	Ca               2.519e-003  2.519e-003
-	N                1.064e-005  1.064e-005
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   6.942      Charge balance
-                                       pe  =  -3.572      Adjusted to redox equilibrium
-       Specific Conductance (uS/cm, 25 oC) = 458
-                          Density (g/cm3)  =   0.99735
-                               Volume (L)  =   1.00338
-                        Activity of water  =   1.000
-                           Ionic strength  =  7.341e-003
-                       Mass of water (kg)  =  1.000e+000
-                 Total alkalinity (eq/kg)  =  5.048e-003
-                       Total CO2 (mol/kg)  =  6.200e-003
-                      Temperature (deg C)  =  25.00
-                           Pressure (atm)  =  0.07
-                  Electrical balance (eq)  = -1.216e-009
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  27
-                                  Total H  = 1.110128e+002
-                                  Total O  = 5.552129e+001
-
-----------------------------Distribution of species----------------------------
-
-                                               Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
-
-   H+             1.240e-007  1.144e-007    -6.907    -6.942    -0.035      0.00
-   OH-            9.693e-008  8.845e-008    -7.014    -7.053    -0.040     -4.05
-   H2O            5.551e+001  9.999e-001     1.744    -0.000     0.000     18.07
-C(-4)        3.171e-006
-   CH4            3.171e-006  3.176e-006    -5.499    -5.498     0.001     32.22
-C(4)         6.200e-003
-   HCO3-          4.926e-003  4.514e-003    -2.307    -2.345    -0.038     24.66
-   CO2            1.159e-003  1.161e-003    -2.936    -2.935     0.001     30.25
-   CaHCO3+        1.065e-004  9.769e-005    -3.973    -4.010    -0.037      9.71
-   CaCO3          5.263e-006  5.272e-006    -5.279    -5.278     0.001    -14.61
-   CO3-2          2.624e-006  1.850e-006    -5.581    -5.733    -0.152     -4.17
-Ca           2.519e-003
-   Ca+2           2.407e-003  1.696e-003    -2.618    -2.771    -0.152    -17.98
-   CaHCO3+        1.065e-004  9.769e-005    -3.973    -4.010    -0.037      9.71
-   CaCO3          5.263e-006  5.272e-006    -5.279    -5.278     0.001    -14.61
-   CaOH+          2.692e-009  2.460e-009    -8.570    -8.609    -0.039     (0)  
-H(0)         2.582e-010
-   H2             1.291e-010  1.293e-010    -9.889    -9.888     0.001     28.61
-N(-3)        1.045e-005
-   NH4+           1.040e-005  9.469e-006    -4.983    -5.024    -0.041     (0)  
-   NH3            4.708e-008  4.716e-008    -7.327    -7.326     0.001     (0)  
-N(0)         1.893e-007
-   N2             9.463e-008  9.479e-008    -7.024    -7.023     0.001     29.29
-N(3)         0.000e+000
-   NO2-           0.000e+000  0.000e+000   -61.392   -61.433    -0.040     25.02
-N(5)         0.000e+000
-   NO3-           0.000e+000  0.000e+000   -83.224   -83.264    -0.040     29.58
-O(0)         0.000e+000
-   O2             0.000e+000  0.000e+000   -72.604   -72.603     0.001     30.40
-
-------------------------------Saturation indices-------------------------------
-
-	Phase               SI   log IAP   log K(298 K,   0 atm)
-
-	Aragonite        -0.17     -8.50   -8.34  CaCO3
-	Calcite          -0.02     -8.50   -8.48  CaCO3
-	CH4(g)           -2.66     -5.50   -2.84  CH4	 Pressure   0.0 atm, phi 1.000.
-	CO2(g)           -1.47     -2.94   -1.46  CO2	 Pressure   0.0 atm, phi 1.000.
-	H2(g)            -6.79     -9.89   -3.10  H2
-	H2O(g)           -1.50     -0.00    1.50  H2O	 Pressure   0.0 atm, phi 0.999.
-	N2(g)            -3.85     -7.02   -3.18  N2	 Pressure   0.0 atm, phi 1.000.
-	NH3(g)           -9.10     -7.33    1.77  NH3
-	O2(g)           -69.71    -72.60   -2.89  O2
-
-
-Reaction step 5.
-
-Using solution 1.	Solution after simulation 1.
-Using gas phase 1.	Gas phase after simulation 3.
-Using reaction 1.	
-
-Reaction 1.	
-
-	 8.000e-003 moles of the following reaction have been added:
-
-	                 Relative
-	Reactant            moles
-
-	CH2O(NH3)0.07        1.00000
-
-	                 Relative
-	Element             moles
-	C                    1.00000
-	H                    2.21000
-	N                    0.07000
-	O                    1.00000
-
------------------------------------Gas phase-----------------------------------
-
-Total pressure:  0.07      atmospheres          (Peng-Robinson calculation)
-    Gas volume:  2.32e+001 liters
-  Molar volume:  3.42e+002 liters/mole
-   P * Vm / RT:  0.99943  (Compressibility Factor Z) 
-
-                                                        Moles in gas
-                                            ----------------------------------
-Component         log P           P    phi     Initial       Final       Delta
-
-CH4(g)            -2.35  4.425e-003  1.000  2.972e-022  4.196e-003  4.196e-003
-CO2(g)            -1.45  3.544e-002  1.000  2.997e-002  3.361e-002  3.645e-003
-H2O(g)            -1.50  3.144e-002  0.999  2.977e-002  2.982e-002  4.547e-005
-N2(g)             -3.55  2.846e-004  1.000  0.000e+000  2.699e-004  2.699e-004
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	C                6.282e-003  6.282e-003
-	Ca               2.519e-003  2.519e-003
-	N                2.020e-005  2.020e-005
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   6.918      Charge balance
-                                       pe  =  -3.584      Adjusted to redox equilibrium
-       Specific Conductance (uS/cm, 25 oC) = 458
-                          Density (g/cm3)  =   0.99735
-                               Volume (L)  =   1.00339
-                        Activity of water  =   1.000
-                           Ionic strength  =  7.351e-003
-                       Mass of water (kg)  =  1.000e+000
-                 Total alkalinity (eq/kg)  =  5.058e-003
-                       Total CO2 (mol/kg)  =  6.276e-003
-                      Temperature (deg C)  =  25.00
-                           Pressure (atm)  =  0.07
-                  Electrical balance (eq)  = -1.216e-009
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  26
-                                  Total H  = 1.110132e+002
-                                  Total O  = 5.552165e+001
-
-----------------------------Distribution of species----------------------------
-
-                                               Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
-
-   H+             1.308e-007  1.207e-007    -6.883    -6.918    -0.035      0.00
-   OH-            9.187e-008  8.382e-008    -7.037    -7.077    -0.040     -4.05
-   H2O            5.551e+001  9.999e-001     1.744    -0.000     0.000     18.07
-C(-4)        6.342e-006
-   CH4            6.342e-006  6.353e-006    -5.198    -5.197     0.001     32.22
-C(4)         6.276e-003
-   HCO3-          4.936e-003  4.523e-003    -2.307    -2.345    -0.038     24.66
-   CO2            1.226e-003  1.228e-003    -2.912    -2.911     0.001     30.25
-   CaHCO3+        1.067e-004  9.787e-005    -3.972    -4.009    -0.037      9.71
-   CaCO3          4.997e-006  5.005e-006    -5.301    -5.301     0.001    -14.61
-   CO3-2          2.492e-006  1.757e-006    -5.603    -5.755    -0.152     -4.16
-Ca           2.519e-003
-   Ca+2           2.407e-003  1.696e-003    -2.618    -2.771    -0.152    -17.98
-   CaHCO3+        1.067e-004  9.787e-005    -3.972    -4.009    -0.037      9.71
-   CaCO3          4.997e-006  5.005e-006    -5.301    -5.301     0.001    -14.61
-   CaOH+          2.551e-009  2.331e-009    -8.593    -8.632    -0.039     (0)  
-H(0)         3.028e-010
-   H2             1.514e-010  1.517e-010    -9.820    -9.819     0.001     28.61
-N(-3)        1.982e-005
-   NH4+           1.974e-005  1.796e-005    -4.705    -4.746    -0.041     (0)  
-   NH3            8.465e-008  8.479e-008    -7.072    -7.072     0.001     (0)  
-N(0)         3.793e-007
-   N2             1.896e-007  1.899e-007    -6.722    -6.721     0.001     29.29
-N(3)         0.000e+000
-   NO2-           0.000e+000  0.000e+000   -61.369   -61.409    -0.040     25.02
-N(5)         0.000e+000
-   NO3-           0.000e+000  0.000e+000   -83.270   -83.310    -0.040     29.58
-O(0)         0.000e+000
-   O2             0.000e+000  0.000e+000   -72.743   -72.742     0.001     30.40
-
-------------------------------Saturation indices-------------------------------
-
-	Phase               SI   log IAP   log K(298 K,   0 atm)
-
-	Aragonite        -0.19     -8.53   -8.34  CaCO3
-	Calcite          -0.05     -8.53   -8.48  CaCO3
-	CH4(g)           -2.35     -5.20   -2.84  CH4	 Pressure   0.0 atm, phi 1.000.
-	CO2(g)           -1.45     -2.91   -1.46  CO2	 Pressure   0.0 atm, phi 1.000.
-	H2(g)            -6.72     -9.82   -3.10  H2
-	H2O(g)           -1.50     -0.00    1.50  H2O	 Pressure   0.0 atm, phi 0.999.
-	N2(g)            -3.55     -6.72   -3.18  N2	 Pressure   0.0 atm, phi 1.000.
-	NH3(g)           -8.84     -7.07    1.77  NH3
-	O2(g)           -69.85    -72.74   -2.89  O2
-
-
-Reaction step 6.
-
-Using solution 1.	Solution after simulation 1.
-Using gas phase 1.	Gas phase after simulation 3.
-Using reaction 1.	
-
-Reaction 1.	
-
-	 1.600e-002 moles of the following reaction have been added:
-
-	                 Relative
-	Reactant            moles
-
-	CH2O(NH3)0.07        1.00000
-
-	                 Relative
-	Element             moles
-	C                    1.00000
-	H                    2.21000
-	N                    0.07000
-	O                    1.00000
-
------------------------------------Gas phase-----------------------------------
-
-Total pressure:  0.08      atmospheres          (Peng-Robinson calculation)
-    Gas volume:  2.32e+001 liters
-  Molar volume:  3.05e+002 liters/mole
-   P * Vm / RT:  0.99942  (Compressibility Factor Z) 
-
-                                                        Moles in gas
-                                            ----------------------------------
-Component         log P           P    phi     Initial       Final       Delta
-
-CH4(g)            -2.05  8.850e-003  1.000  2.972e-022  8.393e-003  8.393e-003
-CO2(g)            -1.41  3.929e-002  1.000  2.997e-002  3.726e-002  7.290e-003
-H2O(g)            -1.50  3.145e-002  0.999  2.977e-002  2.982e-002  4.787e-005
-N2(g)             -3.24  5.697e-004  1.000  0.000e+000  5.403e-004  5.403e-004
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	C                6.441e-003  6.441e-003
-	Ca               2.519e-003  2.519e-003
-	N                3.938e-005  3.938e-005
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   6.875      Charge balance
-                                       pe  =  -3.573      Adjusted to redox equilibrium
-       Specific Conductance (uS/cm, 25 oC) = 459
-                          Density (g/cm3)  =   0.99735
-                               Volume (L)  =   1.00341
-                        Activity of water  =   1.000
-                           Ionic strength  =  7.370e-003
-                       Mass of water (kg)  =  1.000e+000
-                 Total alkalinity (eq/kg)  =  5.077e-003
-                       Total CO2 (mol/kg)  =  6.428e-003
-                      Temperature (deg C)  =  25.00
-                           Pressure (atm)  =  0.08
-                  Electrical balance (eq)  = -1.216e-009
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  25
-                                  Total H  = 1.110141e+002
-                                  Total O  = 5.552236e+001
-
-----------------------------Distribution of species----------------------------
-
-                                               Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
-
-   H+             1.445e-007  1.333e-007    -6.840    -6.875    -0.035      0.00
-   OH-            8.322e-008  7.592e-008    -7.080    -7.120    -0.040     -4.05
-   H2O            5.551e+001  9.998e-001     1.744    -0.000     0.000     18.07
-C(-4)        1.268e-005
-   CH4            1.268e-005  1.271e-005    -4.897    -4.896     0.001     32.22
-C(4)         6.428e-003
-   HCO3-          4.956e-003  4.541e-003    -2.305    -2.343    -0.038     24.66
-   CO2            1.359e-003  1.361e-003    -2.867    -2.866     0.001     30.25
-   CaHCO3+        1.071e-004  9.821e-005    -3.970    -4.008    -0.037      9.71
-   CaCO3          4.542e-006  4.550e-006    -5.343    -5.342     0.001    -14.61
-   CO3-2          2.267e-006  1.597e-006    -5.645    -5.797    -0.152     -4.16
-Ca           2.519e-003
-   Ca+2           2.407e-003  1.695e-003    -2.618    -2.771    -0.152    -17.98
-   CaHCO3+        1.071e-004  9.821e-005    -3.970    -4.008    -0.037      9.71
-   CaCO3          4.542e-006  4.550e-006    -5.343    -5.342     0.001    -14.61
-   CaOH+          2.310e-009  2.110e-009    -8.636    -8.676    -0.039     (0)  
-H(0)         3.509e-010
-   H2             1.755e-010  1.758e-010    -9.756    -9.755     0.001     28.61
-N(-3)        3.862e-005
-   NH4+           3.847e-005  3.501e-005    -4.415    -4.456    -0.041     (0)  
-   NH3            1.494e-007  1.497e-007    -6.826    -6.825     0.001     (0)  
-N(0)         7.592e-007
-   N2             3.796e-007  3.802e-007    -6.421    -6.420     0.001     29.29
-N(3)         0.000e+000
-   NO2-           0.000e+000  0.000e+000   -61.357   -61.397    -0.040     25.02
-N(5)         0.000e+000
-   NO3-           0.000e+000  0.000e+000   -83.322   -83.362    -0.040     29.58
-O(0)         0.000e+000
-   O2             0.000e+000  0.000e+000   -72.871   -72.870     0.001     30.40
-
-------------------------------Saturation indices-------------------------------
-
-	Phase               SI   log IAP   log K(298 K,   0 atm)
-
-	Aragonite        -0.23     -8.57   -8.34  CaCO3
-	Calcite          -0.09     -8.57   -8.48  CaCO3
-	CH4(g)           -2.05     -4.90   -2.84  CH4	 Pressure   0.0 atm, phi 1.000.
-	CO2(g)           -1.41     -2.87   -1.46  CO2	 Pressure   0.0 atm, phi 1.000.
-	H2(g)            -6.65     -9.76   -3.10  H2
-	H2O(g)           -1.50     -0.00    1.50  H2O	 Pressure   0.0 atm, phi 0.999.
-	N2(g)            -3.24     -6.42   -3.18  N2	 Pressure   0.0 atm, phi 1.000.
-	NH3(g)           -8.59     -6.82    1.77  NH3
-	O2(g)           -69.98    -72.87   -2.89  O2
-
-
-Reaction step 7.
-
-Using solution 1.	Solution after simulation 1.
-Using gas phase 1.	Gas phase after simulation 3.
-Using reaction 1.	
-
-Reaction 1.	
-
-	 3.200e-002 moles of the following reaction have been added:
-
-	                 Relative
-	Reactant            moles
-
-	CH2O(NH3)0.07        1.00000
-
-	                 Relative
-	Element             moles
-	C                    1.00000
-	H                    2.21000
-	N                    0.07000
-	O                    1.00000
-
------------------------------------Gas phase-----------------------------------
-
-Total pressure:  0.10      atmospheres          (Peng-Robinson calculation)
-    Gas volume:  2.32e+001 liters
-  Molar volume:  2.51e+002 liters/mole
-   P * Vm / RT:  0.99938  (Compressibility Factor Z) 
-
-                                                        Moles in gas
-                                            ----------------------------------
-Component         log P           P    phi     Initial       Final       Delta
-
-CH4(g)            -1.75  1.770e-002  1.000  2.972e-022  1.679e-002  1.679e-002
-CO2(g)            -1.33  4.697e-002  0.999  2.997e-002  4.455e-002  1.458e-002
-H2O(g)            -1.50  3.145e-002  0.999  2.977e-002  2.983e-002  5.267e-005
-N2(g)             -2.94  1.139e-003  1.000  0.000e+000  1.080e-003  1.080e-003
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	C                6.760e-003  6.760e-003
-	Ca               2.519e-003  2.519e-003
-	N                8.002e-005  8.002e-005
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   6.801      Charge balance
-                                       pe  =  -3.527      Adjusted to redox equilibrium
-       Specific Conductance (uS/cm, 25 oC) = 461
-                          Density (g/cm3)  =   0.99736
-                               Volume (L)  =   1.00345
-                        Activity of water  =   1.000
-                           Ionic strength  =  7.410e-003
-                       Mass of water (kg)  =  1.000e+000
-                 Total alkalinity (eq/kg)  =  5.116e-003
-                       Total CO2 (mol/kg)  =  6.735e-003
-                      Temperature (deg C)  =  25.00
-                           Pressure (atm)  =  0.10
-                  Electrical balance (eq)  = -1.216e-009
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  24
-                                  Total H  = 1.110159e+002
-                                  Total O  = 5.552377e+001
-
-----------------------------Distribution of species----------------------------
-
-                                               Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
-
-   H+             1.713e-007  1.581e-007    -6.766    -6.801    -0.035      0.00
-   OH-            7.019e-008  6.402e-008    -7.154    -7.194    -0.040     -4.05
-   H2O            5.551e+001  9.998e-001     1.744    -0.000     0.000     18.07
-C(-4)        2.537e-005
-   CH4            2.537e-005  2.541e-005    -4.596    -4.595     0.001     32.22
-C(4)         6.735e-003
-   HCO3-          4.997e-003  4.577e-003    -2.301    -2.339    -0.038     24.66
-   CO2            1.624e-003  1.627e-003    -2.789    -2.789     0.001     30.25
-   CaHCO3+        1.078e-004  9.892e-005    -3.967    -4.005    -0.038      9.71
-   CaCO3          3.857e-006  3.864e-006    -5.414    -5.413     0.001    -14.61
-   CO3-2          1.929e-006  1.358e-006    -5.715    -5.867    -0.152     -4.16
-Ca           2.519e-003
-   Ca+2           2.407e-003  1.694e-003    -2.618    -2.771    -0.153    -17.97
-   CaHCO3+        1.078e-004  9.892e-005    -3.967    -4.005    -0.038      9.71
-   CaCO3          3.857e-006  3.864e-006    -5.414    -5.413     0.001    -14.61
-   CaOH+          1.946e-009  1.778e-009    -8.711    -8.750    -0.039     (0)  
-H(0)         3.991e-010
-   H2             1.996e-010  1.999e-010    -9.700    -9.699     0.001     28.61
-N(-3)        7.850e-005
-   NH4+           7.825e-005  7.120e-005    -4.107    -4.148    -0.041     (0)  
-   NH3            2.562e-007  2.567e-007    -6.591    -6.591     0.001     (0)  
-N(0)         1.517e-006
-   N2             7.587e-007  7.600e-007    -6.120    -6.119     0.001     29.29
-N(3)         0.000e+000
-   NO2-           0.000e+000  0.000e+000   -61.364   -61.405    -0.040     25.02
-N(5)         0.000e+000
-   NO3-           0.000e+000  0.000e+000   -83.385   -83.426    -0.040     29.58
-O(0)         0.000e+000
-   O2             0.000e+000  0.000e+000   -72.982   -72.982     0.001     30.40
-
-------------------------------Saturation indices-------------------------------
-
-	Phase               SI   log IAP   log K(298 K,   0 atm)
-
-	Aragonite        -0.30     -8.64   -8.34  CaCO3
-	Calcite          -0.16     -8.64   -8.48  CaCO3
-	CH4(g)           -1.75     -4.60   -2.84  CH4	 Pressure   0.0 atm, phi 1.000.
-	CO2(g)           -1.33     -2.79   -1.46  CO2	 Pressure   0.0 atm, phi 0.999.
-	H2(g)            -6.60     -9.70   -3.10  H2
-	H2O(g)           -1.50     -0.00    1.50  H2O	 Pressure   0.0 atm, phi 0.999.
-	N2(g)            -2.94     -6.12   -3.18  N2	 Pressure   0.0 atm, phi 1.000.
-	NH3(g)           -8.36     -6.59    1.77  NH3
-	O2(g)           -70.09    -72.98   -2.89  O2
-
-
-Reaction step 8.
-
-Using solution 1.	Solution after simulation 1.
-Using gas phase 1.	Gas phase after simulation 3.
-Using reaction 1.	
-
-Reaction 1.	
-
-	 6.400e-002 moles of the following reaction have been added:
-
-	                 Relative
-	Reactant            moles
-
-	CH2O(NH3)0.07        1.00000
-
-	                 Relative
-	Element             moles
-	C                    1.00000
-	H                    2.21000
-	N                    0.07000
-	O                    1.00000
-
------------------------------------Gas phase-----------------------------------
-
-Total pressure:  0.13      atmospheres          (Peng-Robinson calculation)
-    Gas volume:  2.32e+001 liters
-  Molar volume:  1.86e+002 liters/mole
-   P * Vm / RT:  0.99930  (Compressibility Factor Z) 
-
-                                                        Moles in gas
-                                            ----------------------------------
-Component         log P           P    phi     Initial       Final       Delta
-
-CH4(g)            -1.45  3.539e-002  1.000  2.972e-022  3.357e-002  3.357e-002
-CO2(g)            -1.21  6.233e-002  0.999  2.997e-002  5.912e-002  2.915e-002
-H2O(g)            -1.50  3.146e-002  0.999  2.977e-002  2.984e-002  6.225e-005
-N2(g)             -2.64  2.271e-003  1.000  0.000e+000  2.154e-003  2.154e-003
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	C                7.407e-003  7.407e-003
-	Ca               2.519e-003  2.519e-003
-	N                1.715e-004  1.715e-004
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   6.686      Charge balance
-                                       pe  =  -3.434      Adjusted to redox equilibrium
-       Specific Conductance (uS/cm, 25 oC) = 464
-                          Density (g/cm3)  =   0.99737
-                               Volume (L)  =   1.00353
-                        Activity of water  =   1.000
-                           Ionic strength  =  7.498e-003
-                       Mass of water (kg)  =  1.000e+000
-                 Total alkalinity (eq/kg)  =  5.206e-003
-                       Total CO2 (mol/kg)  =  7.356e-003
-                      Temperature (deg C)  =  25.00
-                           Pressure (atm)  =  0.13
-                  Electrical balance (eq)  = -1.216e-009
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  25
-                                  Total H  = 1.110195e+002
-                                  Total O  = 5.552662e+001
-
-----------------------------Distribution of species----------------------------
-
-                                               Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
-
-   H+             2.235e-007  2.061e-007    -6.651    -6.686    -0.035      0.00
-   OH-            5.387e-008  4.911e-008    -7.269    -7.309    -0.040     -4.05
-   H2O            5.551e+001  9.998e-001     1.744    -0.000     0.000     18.07
-C(-4)        5.071e-005
-   CH4            5.071e-005  5.080e-005    -4.295    -4.294     0.001     32.22
-C(4)         7.356e-003
-   HCO3-          5.087e-003  4.658e-003    -2.294    -2.332    -0.038     24.67
-   CO2            2.155e-003  2.159e-003    -2.667    -2.666     0.001     30.25
-   CaHCO3+        1.096e-004  1.004e-004    -3.960    -3.998    -0.038      9.71
-   CaCO3          3.005e-006  3.010e-006    -5.522    -5.521     0.001    -14.61
-   CO3-2          1.508e-006  1.060e-006    -5.822    -5.975    -0.153     -4.16
-Ca           2.519e-003
-   Ca+2           2.406e-003  1.690e-003    -2.619    -2.772    -0.153    -17.97
-   CaHCO3+        1.096e-004  1.004e-004    -3.960    -3.998    -0.038      9.71
-   CaCO3          3.005e-006  3.010e-006    -5.522    -5.521     0.001    -14.61
-   CaOH+          1.490e-009  1.361e-009    -8.827    -8.866    -0.039     (0)  
-H(0)         4.422e-010
-   H2             2.211e-010  2.215e-010    -9.655    -9.655     0.001     28.61
-N(-3)        1.685e-004
-   NH4+           1.681e-004  1.529e-004    -3.774    -3.816    -0.041     (0)  
-   NH3            4.220e-007  4.227e-007    -6.375    -6.374     0.001     (0)  
-N(0)         3.026e-006
-   N2             1.513e-006  1.516e-006    -5.820    -5.819     0.001     29.29
-N(3)         0.000e+000
-   NO2-           0.000e+000  0.000e+000   -61.396   -61.437    -0.041     25.02
-N(5)         0.000e+000
-   NO3-           0.000e+000  0.000e+000   -83.462   -83.502    -0.041     29.58
-O(0)         0.000e+000
-   O2             0.000e+000  0.000e+000   -73.072   -73.071     0.001     30.40
-
-------------------------------Saturation indices-------------------------------
-
-	Phase               SI   log IAP   log K(298 K,   0 atm)
-
-	Aragonite        -0.41     -8.75   -8.34  CaCO3
-	Calcite          -0.27     -8.75   -8.48  CaCO3
-	CH4(g)           -1.45     -4.29   -2.84  CH4	 Pressure   0.0 atm, phi 1.000.
-	CO2(g)           -1.21     -2.67   -1.46  CO2	 Pressure   0.1 atm, phi 0.999.
-	H2(g)            -6.55     -9.65   -3.10  H2
-	H2O(g)           -1.50     -0.00    1.50  H2O	 Pressure   0.0 atm, phi 0.999.
-	N2(g)            -2.64     -5.82   -3.18  N2	 Pressure   0.0 atm, phi 1.000.
-	NH3(g)           -8.14     -6.37    1.77  NH3
-	O2(g)           -70.18    -73.07   -2.89  O2
-
-
-Reaction step 9.
-
-Using solution 1.	Solution after simulation 1.
-Using gas phase 1.	Gas phase after simulation 3.
-Using reaction 1.	
-
-Reaction 1.	
-
-	 1.250e-001 moles of the following reaction have been added:
-
-	                 Relative
-	Reactant            moles
-
-	CH2O(NH3)0.07        1.00000
-
-	                 Relative
-	Element             moles
-	C                    1.00000
-	H                    2.21000
-	N                    0.07000
-	O                    1.00000
-
------------------------------------Gas phase-----------------------------------
-
-Total pressure:  0.20      atmospheres          (Peng-Robinson calculation)
-    Gas volume:  2.32e+001 liters
-  Molar volume:  1.24e+002 liters/mole
-   P * Vm / RT:  0.99910  (Compressibility Factor Z) 
-
-                                                        Moles in gas
-                                            ----------------------------------
-Component         log P           P    phi     Initial       Final       Delta
-
-CH4(g)            -1.16  6.909e-002  1.000  2.972e-022  6.554e-002  6.554e-002
-CO2(g)            -1.04  9.158e-002  0.999  2.997e-002  8.688e-002  5.691e-002
-H2O(g)            -1.50  3.147e-002  0.998  2.977e-002  2.986e-002  8.048e-005
-N2(g)             -2.36  4.414e-003  1.000  0.000e+000  4.187e-003  4.187e-003
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	C                8.667e-003  8.668e-003
-	Ca               2.519e-003  2.519e-003
-	N                3.757e-004  3.758e-004
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   6.535      Charge balance
-                                       pe  =  -3.298      Adjusted to redox equilibrium
-       Specific Conductance (uS/cm, 25 oC) = 472
-                          Density (g/cm3)  =   0.99740
-                               Volume (L)  =   1.00368
-                        Activity of water  =   1.000
-                           Ionic strength  =  7.694e-003
-                       Mass of water (kg)  =  1.000e+000
-                 Total alkalinity (eq/kg)  =  5.407e-003
-                       Total CO2 (mol/kg)  =  8.568e-003
-                      Temperature (deg C)  =  25.00
-                           Pressure (atm)  =  0.20
-                  Electrical balance (eq)  = -1.216e-009
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  28
-                                  Total H  = 1.110263e+002
-                                  Total O  = 5.553208e+001
-
-----------------------------Distribution of species----------------------------
-
-                                               Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
-
-   H+             3.164e-007  2.915e-007    -6.500    -6.535    -0.036      0.00
-   OH-            3.812e-008  3.471e-008    -7.419    -7.460    -0.041     -4.05
-   H2O            5.551e+001  9.998e-001     1.744    -0.000     0.000     18.07
-C(-4)        9.899e-005
-   CH4            9.899e-005  9.916e-005    -4.004    -4.004     0.001     32.22
-C(4)         8.568e-003
-   HCO3-          5.287e-003  4.836e-003    -2.277    -2.315    -0.039     24.67
-   CO2            3.165e-003  3.170e-003    -2.500    -2.499     0.001     30.25
-   CaHCO3+        1.133e-004  1.037e-004    -3.946    -3.984    -0.038      9.71
-   CaCO3          2.194e-006  2.197e-006    -5.659    -5.658     0.001    -14.60
-   CO3-2          1.111e-006  7.780e-007    -5.954    -6.109    -0.155     -4.16
-Ca           2.519e-003
-   Ca+2           2.403e-003  1.681e-003    -2.619    -2.774    -0.155    -17.97
-   CaHCO3+        1.133e-004  1.037e-004    -3.946    -3.984    -0.038      9.71
-   CaCO3          2.194e-006  2.197e-006    -5.659    -5.658     0.001    -14.60
-   CaOH+          1.049e-009  9.570e-010    -8.979    -9.019    -0.040     (0)  
-H(0)         4.747e-010
-   H2             2.374e-010  2.378e-010    -9.625    -9.624     0.001     28.61
-N(-3)        3.699e-004
-   NH4+           3.692e-004  3.354e-004    -3.433    -3.474    -0.042     (0)  
-   NH3            6.545e-007  6.556e-007    -6.184    -6.183     0.001     (0)  
-N(0)         5.881e-006
-   N2             2.940e-006  2.946e-006    -5.532    -5.531     0.001     29.29
-N(3)         0.000e+000
-   NO2-           0.000e+000  0.000e+000   -61.448   -61.490    -0.041     25.02
-N(5)         0.000e+000
-   NO3-           0.000e+000  0.000e+000   -83.545   -83.586    -0.041     29.58
-O(0)         0.000e+000
-   O2             0.000e+000  0.000e+000   -73.133   -73.133     0.001     30.40
-
-------------------------------Saturation indices-------------------------------
-
-	Phase               SI   log IAP   log K(298 K,   0 atm)
-
-	Aragonite        -0.55     -8.88   -8.34  CaCO3
-	Calcite          -0.40     -8.88   -8.48  CaCO3
-	CH4(g)           -1.16     -4.00   -2.84  CH4	 Pressure   0.1 atm, phi 1.000.
-	CO2(g)           -1.04     -2.50   -1.46  CO2	 Pressure   0.1 atm, phi 0.999.
-	H2(g)            -6.52     -9.62   -3.10  H2
-	H2O(g)           -1.50     -0.00    1.50  H2O	 Pressure   0.0 atm, phi 0.998.
-	N2(g)            -2.36     -5.53   -3.18  N2	 Pressure   0.0 atm, phi 1.000.
-	NH3(g)           -7.95     -6.18    1.77  NH3
-	O2(g)           -70.24    -73.13   -2.89  O2
-
-
-Reaction step 10.
-
-Using solution 1.	Solution after simulation 1.
-Using gas phase 1.	Gas phase after simulation 3.
-Using reaction 1.	
-
-Reaction 1.	
-
-	 2.500e-001 moles of the following reaction have been added:
-
-	                 Relative
-	Reactant            moles
-
-	CH2O(NH3)0.07        1.00000
-
-	                 Relative
-	Element             moles
-	C                    1.00000
-	H                    2.21000
-	N                    0.07000
-	O                    1.00000
-
------------------------------------Gas phase-----------------------------------
-
-Total pressure:  0.33      atmospheres          (Peng-Robinson calculation)
-    Gas volume:  2.32e+001 liters
-  Molar volume:  7.41e+001 liters/mole
-   P * Vm / RT:  0.99866  (Compressibility Factor Z) 
-
-                                                        Moles in gas
-                                            ----------------------------------
-Component         log P           P    phi     Initial       Final       Delta
-
-CH4(g)            -0.86  1.381e-001  0.999  2.972e-022  1.310e-001  1.310e-001
-CO2(g)            -0.82  1.514e-001  0.998  2.997e-002  1.437e-001  1.138e-001
-H2O(g)            -1.50  3.150e-002  0.997  2.977e-002  2.989e-002  1.178e-004
-N2(g)             -2.06  8.764e-003  1.000  0.000e+000  8.318e-003  8.318e-003
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	C                1.131e-002  1.131e-002
-	Ca               2.518e-003  2.519e-003
-	N                8.639e-004  8.640e-004
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   6.354      Charge balance
-                                       pe  =  -3.127      Adjusted to redox equilibrium
-       Specific Conductance (uS/cm, 25 oC) = 490
-                          Density (g/cm3)  =   0.99746
-                               Volume (L)  =   1.00398
-                        Activity of water  =   1.000
-                           Ionic strength  =  8.159e-003
-                       Mass of water (kg)  =  1.000e+000
-                 Total alkalinity (eq/kg)  =  5.889e-003
-                       Total CO2 (mol/kg)  =  1.112e-002
-                      Temperature (deg C)  =  25.00
-                           Pressure (atm)  =  0.33
-                  Electrical balance (eq)  = -1.216e-009
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  29
-                                  Total H  = 1.110405e+002
-                                  Total O  = 5.554334e+001
-
-----------------------------Distribution of species----------------------------
-
-                                               Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
-
-   H+             4.817e-007  4.430e-007    -6.317    -6.354    -0.036      0.00
-   OH-            2.515e-008  2.284e-008    -7.600    -7.641    -0.042     -4.05
-   H2O            5.551e+001  9.998e-001     1.744    -0.000     0.000     18.07
-C(-4)        1.977e-004
-   CH4            1.977e-004  1.981e-004    -3.704    -3.703     0.001     32.22
-C(4)         1.112e-002
-   HCO3-          5.762e-003  5.259e-003    -2.239    -2.279    -0.040     24.67
-   CO2            5.229e-003  5.239e-003    -2.282    -2.281     0.001     30.25
-   CaHCO3+        1.219e-004  1.114e-004    -3.914    -3.953    -0.039      9.72
-   CaCO3          1.550e-006  1.553e-006    -5.810    -5.809     0.001    -14.60
-   CO3-2          8.025e-007  5.567e-007    -6.096    -6.254    -0.159     -4.14
-Ca           2.518e-003
-   Ca+2           2.395e-003  1.660e-003    -2.621    -2.780    -0.159    -17.96
-   CaHCO3+        1.219e-004  1.114e-004    -3.914    -3.953    -0.039      9.72
-   CaCO3          1.550e-006  1.553e-006    -5.810    -5.809     0.001    -14.60
-   CaOH+          6.834e-010  6.218e-010    -9.165    -9.206    -0.041     (0)  
-H(0)         4.977e-010
-   H2             2.489e-010  2.493e-010    -9.604    -9.603     0.001     28.61
-N(-3)        8.522e-004
-   NH4+           8.512e-004  7.712e-004    -3.070    -3.113    -0.043     (0)  
-   NH3            9.902e-007  9.920e-007    -6.004    -6.003     0.001     (0)  
-N(0)         1.168e-005
-   N2             5.838e-006  5.849e-006    -5.234    -5.233     0.001     29.29
-N(3)         0.000e+000
-   NO2-           0.000e+000  0.000e+000   -61.511   -61.553    -0.042     25.02
-N(5)         0.000e+000
-   NO3-           0.000e+000  0.000e+000   -83.628   -83.670    -0.042     29.59
-O(0)         0.000e+000
-   O2             0.000e+000  0.000e+000   -73.175   -73.174     0.001     30.40
-
-------------------------------Saturation indices-------------------------------
-
-	Phase               SI   log IAP   log K(298 K,   0 atm)
-
-	Aragonite        -0.70     -9.03   -8.34  CaCO3
-	Calcite          -0.55     -9.03   -8.48  CaCO3
-	CH4(g)           -0.86     -3.70   -2.84  CH4	 Pressure   0.1 atm, phi 0.999.
-	CO2(g)           -0.82     -2.28   -1.46  CO2	 Pressure   0.2 atm, phi 0.998.
-	H2(g)            -6.50     -9.60   -3.10  H2
-	H2O(g)           -1.50     -0.00    1.50  H2O	 Pressure   0.0 atm, phi 0.997.
-	N2(g)            -2.06     -5.23   -3.18  N2	 Pressure   0.0 atm, phi 1.000.
-	NH3(g)           -7.77     -6.00    1.77  NH3
-	O2(g)           -70.28    -73.17   -2.89  O2
-
-
-Reaction step 11.
-
-Using solution 1.	Solution after simulation 1.
-Using gas phase 1.	Gas phase after simulation 3.
-Using reaction 1.	
-
-Reaction 1.	
-
-	 5.000e-001 moles of the following reaction have been added:
-
-	                 Relative
-	Reactant            moles
-
-	CH2O(NH3)0.07        1.00000
-
-	                 Relative
-	Element             moles
-	C                    1.00000
-	H                    2.21000
-	N                    0.07000
-	O                    1.00000
-
------------------------------------Gas phase-----------------------------------
-
-Total pressure:  0.60      atmospheres          (Peng-Robinson calculation)
-    Gas volume:  2.32e+001 liters
-  Molar volume:  4.10e+001 liters/mole
-   P * Vm / RT:  0.99774  (Compressibility Factor Z) 
-
-                                                        Moles in gas
-                                            ----------------------------------
-Component         log P           P    phi     Initial       Final       Delta
-
-CH4(g)            -0.56  2.758e-001  0.999  2.972e-022  2.620e-001  2.620e-001
-CO2(g)            -0.57  2.709e-001  0.997  2.997e-002  2.574e-001  2.274e-001
-H2O(g)            -1.50  3.154e-002  0.996  2.977e-002  2.997e-002  1.923e-004
-N2(g)             -1.76  1.740e-002  1.000  0.000e+000  1.653e-002  1.653e-002
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	C                1.668e-002  1.669e-002
-	Ca               2.518e-003  2.519e-003
-	N                1.936e-003  1.937e-003
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   6.172      Charge balance
-                                       pe  =  -2.951      Adjusted to redox equilibrium
-       Specific Conductance (uS/cm, 25 oC) = 530
-                          Density (g/cm3)  =   0.99758
-                               Volume (L)  =   1.00459
-                        Activity of water  =   1.000
-                           Ionic strength  =  9.183e-003
-                       Mass of water (kg)  =  1.000e+000
-                 Total alkalinity (eq/kg)  =  6.949e-003
-                       Total CO2 (mol/kg)  =  1.629e-002
-                      Temperature (deg C)  =  25.00
-                           Pressure (atm)  =  0.60
-                  Electrical balance (eq)  = -1.216e-009
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  29
-                                  Total H  = 1.110690e+002
-                                  Total O  = 5.556594e+001
-
-----------------------------Distribution of species----------------------------
-
-                                               Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
-
-   H+             7.350e-007  6.733e-007    -6.134    -6.172    -0.038      0.00
-   OH-            1.663e-008  1.503e-008    -7.779    -7.823    -0.044     -4.04
-   H2O            5.551e+001  9.996e-001     1.744    -0.000     0.000     18.07
-C(-4)        3.947e-004
-   CH4            3.947e-004  3.955e-004    -3.404    -3.403     0.001     32.22
-C(4)         1.629e-002
-   CO2            9.340e-003  9.359e-003    -2.030    -2.029     0.001     30.26
-   HCO3-          6.804e-003  6.180e-003    -2.167    -2.209    -0.042     24.68
-   CaHCO3+        1.401e-004  1.275e-004    -3.854    -3.895    -0.041      9.72
-   CaCO3          1.166e-006  1.169e-006    -5.933    -5.932     0.001    -14.60
-   CO3-2          6.324e-007  4.304e-007    -6.199    -6.366    -0.167     -4.12
-Ca           2.518e-003
-   Ca+2           2.377e-003  1.616e-003    -2.624    -2.791    -0.167    -17.94
-   CaHCO3+        1.401e-004  1.275e-004    -3.854    -3.895    -0.041      9.72
-   CaCO3          1.166e-006  1.169e-006    -5.933    -5.932     0.001    -14.60
-   CaOH+          4.399e-010  3.983e-010    -9.357    -9.400    -0.043     (0)  
-H(0)         5.116e-010
-   H2             2.558e-010  2.563e-010    -9.592    -9.591     0.001     28.61
-N(-3)        1.913e-003
-   NH4+           1.911e-003  1.722e-003    -2.719    -2.764    -0.045     (0)  
-   NH3            1.454e-006  1.457e-006    -5.837    -5.836     0.001     (0)  
-N(0)         2.318e-005
-   N2             1.159e-005  1.162e-005    -4.936    -4.935     0.001     29.29
-N(3)         0.000e+000
-   NO2-           0.000e+000  0.000e+000   -61.560   -61.604    -0.045     25.03
-N(5)         0.000e+000
-   NO3-           0.000e+000  0.000e+000   -83.689   -83.733    -0.045     29.59
-O(0)         0.000e+000
-   O2             0.000e+000  0.000e+000   -73.199   -73.198     0.001     30.40
-
-------------------------------Saturation indices-------------------------------
-
-	Phase               SI   log IAP   log K(298 K,   1 atm)
-
-	Aragonite        -0.82     -9.16   -8.34  CaCO3
-	Calcite          -0.68     -9.16   -8.48  CaCO3
-	CH4(g)           -0.56     -3.40   -2.84  CH4	 Pressure   0.3 atm, phi 0.999.
-	CO2(g)           -0.57     -2.03   -1.46  CO2	 Pressure   0.3 atm, phi 0.997.
-	H2(g)            -6.49     -9.59   -3.10  H2
-	H2O(g)           -1.50     -0.00    1.50  H2O	 Pressure   0.0 atm, phi 0.996.
-	N2(g)            -1.76     -4.93   -3.18  N2	 Pressure   0.0 atm, phi 1.000.
-	NH3(g)           -7.61     -5.84    1.77  NH3
-	O2(g)           -70.31    -73.20   -2.89  O2
-
-
-Reaction step 12.
-
-Using solution 1.	Solution after simulation 1.
-Using gas phase 1.	Gas phase after simulation 3.
-Using reaction 1.	
-
-Reaction 1.	
-
-	 1.000e+000 moles of the following reaction have been added:
-
-	                 Relative
-	Reactant            moles
-
-	CH2O(NH3)0.07        1.00000
-
-	                 Relative
-	Element             moles
-	C                    1.00000
-	H                    2.21000
-	N                    0.07000
-	O                    1.00000
-
------------------------------------Gas phase-----------------------------------
-
-Total pressure:  1.13      atmospheres          (Peng-Robinson calculation)
-    Gas volume:  2.32e+001 liters
-  Molar volume:  2.16e+001 liters/mole
-   P * Vm / RT:  0.99589  (Compressibility Factor Z) 
-
-                                                        Moles in gas
-                                            ----------------------------------
-Component         log P           P    phi     Initial       Final       Delta
-
-CH4(g)            -0.26  5.505e-001  0.998  2.972e-022  5.239e-001  5.239e-001
-CO2(g)            -0.29  5.093e-001  0.994  2.997e-002  4.848e-001  4.548e-001
-H2O(g)            -1.50  3.165e-002  0.992  2.977e-002  3.012e-002  3.446e-004
-N2(g)             -1.46  3.463e-002  1.001  0.000e+000  3.296e-002  3.296e-002
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	C                2.735e-002  2.737e-002
-	Ca               2.517e-003  2.519e-003
-	N                4.080e-003  4.084e-003
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   6.011      Charge balance
-                                       pe  =  -2.794      Adjusted to redox equilibrium
-       Specific Conductance (uS/cm, 25 oC) = 610
-                          Density (g/cm3)  =   0.99782
-                               Volume (L)  =   1.00581
-                        Activity of water  =   0.999
-                           Ionic strength  =  1.123e-002
-                       Mass of water (kg)  =  1.001e+000
-                 Total alkalinity (eq/kg)  =  9.068e-003
-                       Total CO2 (mol/kg)  =  2.656e-002
-                      Temperature (deg C)  =  25.00
-                           Pressure (atm)  =  1.13
-                  Electrical balance (eq)  = -1.230e-009
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  29
-                                  Total H  = 1.111259e+002
-                                  Total O  = 5.561103e+001
-
-----------------------------Distribution of species----------------------------
-
-                                               Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
-
-   H+             1.071e-006  9.741e-007    -5.970    -6.011    -0.041      0.00
-   OH-            1.160e-008  1.039e-008    -7.935    -7.984    -0.048     -4.03
-   H2O            5.551e+001  9.994e-001     1.744    -0.000     0.000     18.07
-C(-4)        7.863e-004
-   CH4            7.863e-004  7.884e-004    -3.104    -3.103     0.001     32.22
-C(4)         2.656e-002
-   CO2            1.750e-002  1.754e-002    -1.757    -1.756     0.001     30.26
-   HCO3-          8.890e-003  8.006e-003    -2.051    -2.097    -0.046     24.70
-   CaHCO3+        1.742e-004  1.572e-004    -3.759    -3.804    -0.045      9.73
-   CaCO3          9.939e-007  9.965e-007    -6.003    -6.002     0.001    -14.60
-   CO3-2          5.861e-007  3.855e-007    -6.232    -6.414    -0.182     -4.07
-Ca           2.517e-003
-   Ca+2           2.342e-003  1.539e-003    -2.630    -2.813    -0.182    -17.91
-   CaHCO3+        1.742e-004  1.572e-004    -3.759    -3.804    -0.045      9.73
-   CaCO3          9.939e-007  9.965e-007    -6.003    -6.002     0.001    -14.60
-   CaOH+          2.921e-010  2.620e-010    -9.534    -9.582    -0.047     (0)  
-H(0)         5.192e-010
-   H2             2.596e-010  2.603e-010    -9.586    -9.585     0.001     28.61
-N(-3)        4.034e-003
-   NH4+           4.032e-003  3.596e-003    -2.394    -2.444    -0.050     (0)  
-   NH3            2.098e-006  2.104e-006    -5.678    -5.677     0.001     (0)  
-N(0)         4.611e-005
-   N2             2.306e-005  2.312e-005    -4.637    -4.636     0.001     29.29
-N(3)         0.000e+000
-   NO2-           0.000e+000  0.000e+000   -61.576   -61.625    -0.049     25.04
-N(5)         0.000e+000
-   NO3-           0.000e+000  0.000e+000   -83.712   -83.761    -0.049     29.60
-O(0)         0.000e+000
-   O2             0.000e+000  0.000e+000   -73.213   -73.211     0.001     30.40
-
-------------------------------Saturation indices-------------------------------
-
-	Phase               SI   log IAP   log K(298 K,   1 atm)
-
-	Aragonite        -0.89     -9.23   -8.34  CaCO3
-	Calcite          -0.75     -9.23   -8.48  CaCO3
-	CH4(g)           -0.26     -3.10   -2.84  CH4	 Pressure   0.6 atm, phi 0.998.
-	CO2(g)           -0.30     -1.76   -1.46  CO2	 Pressure   0.5 atm, phi 0.994.
-	H2(g)            -6.48     -9.58   -3.10  H2
-	H2O(g)           -1.50     -0.00    1.50  H2O	 Pressure   0.0 atm, phi 0.992.
-	N2(g)            -1.46     -4.64   -3.18  N2	 Pressure   0.0 atm, phi 1.001.
-	NH3(g)           -7.45     -5.68    1.77  NH3
-	O2(g)           -70.32    -73.21   -2.89  O2
-
-
-------------------
-End of simulation.
-------------------
-
-------------------------------------
-Reading input data for simulation 4.
-------------------------------------
-
--------------------------------
-End of Run after 0.726 Seconds.
--------------------------------
-
diff --git a/examples_pc/ex7.sel b/examples_pc/ex7.sel
deleted file mode 100644
index f1ab515c..00000000
--- a/examples_pc/ex7.sel
+++ /dev/null
@@ -1,28 +0,0 @@
-         sim	       state	    reaction	   si_CO2(g)	   si_CH4(g)	    si_N2(g)	   si_NH3(g)	    pressure	   total mol	      volume	    g_CO2(g)	    g_CH4(g)	     g_N2(g)	    g_NH3(g)	
-           1	      i_soln	         -99	   -999.9990	   -999.9990	   -999.9990	   -999.9990	 0.0000e+000	 0.0000e+000	 0.0000e+000	 0.0000e+000	 0.0000e+000	 0.0000e+000	 0.0000e+000	
-           1	       react	         -99	     -1.5001	    -21.5037	   -999.9990	   -999.9990	 0.0000e+000	 0.0000e+000	 0.0000e+000	 0.0000e+000	 0.0000e+000	 0.0000e+000	 0.0000e+000	
-           2	       react	 1.0000e-003	     -1.3566	     -0.4572	     -3.9823	     -8.3839	 1.1000e+000	 1.0000e-025	 3.0000e-027	 0.0000e+000	 0.0000e+000	 0.0000e+000	 0.0000e+000	
-           2	       react	 2.0000e-003	     -1.2487	     -0.1562	     -3.7283	     -8.1845	 1.1000e+000	 1.0000e-025	 3.0000e-027	 0.0000e+000	 0.0000e+000	 0.0000e+000	 0.0000e+000	
-           2	       react	 3.0000e-003	     -1.1633	     -0.0015	     -3.5874	     -8.0880	 1.1000e+000	 7.9277e-005	 2.3783e-006	 4.9773e-006	 7.2006e-005	 1.8636e-008	 0.0000e+000	
-           2	       react	 4.0000e-003	     -1.0977	     -0.0064	     -3.4060	     -8.0238	 1.1000e+000	 6.5544e-004	 1.9663e-005	 4.7858e-005	 5.8854e-004	 2.3395e-007	 0.0000e+000	
-           2	       react	 8.0000e-003	     -0.9166	     -0.0254	     -2.9821	     -7.8869	 1.1000e+000	 3.0845e-003	 9.2536e-005	 3.4177e-004	 2.6513e-003	 2.9219e-006	 0.0000e+000	
-           2	       react	 1.6000e-002	     -0.7240	     -0.0587	     -2.5485	     -7.7548	 1.1000e+000	 8.4999e-003	 2.5500e-004	 1.4676e-003	 6.7663e-003	 2.1847e-005	 0.0000e+000	
-           2	       react	 3.2000e-002	     -0.5545	     -0.1090	     -2.1058	     -7.6159	 1.1000e+000	 2.1159e-002	 6.3476e-004	 5.3975e-003	 1.5002e-002	 1.5072e-004	 0.0000e+000	
-           2	       react	 6.4000e-002	     -0.4375	     -0.1661	     -1.7634	     -7.5100	 1.1000e+000	 5.0884e-002	 1.5265e-003	 1.6994e-002	 3.1630e-002	 7.9728e-004	 0.0000e+000	
-           2	       react	 1.2500e-001	     -0.3752	     -0.2095	     -1.5908	     -7.4633	 1.1000e+000	 1.1308e-001	 3.3924e-003	 4.3587e-002	 6.3606e-002	 2.6365e-003	 0.0000e+000	
-           2	       react	 2.5000e-001	     -0.3434	     -0.2366	     -1.5108	     -7.4454	 1.1000e+000	 2.4474e-001	 7.3422e-003	 1.0151e-001	 1.2933e-001	 6.8599e-003	 0.0000e+000	
-           2	       react	 5.0000e-001	     -0.3281	     -0.2511	     -1.4748	     -7.4387	 1.1000e+000	 5.1038e-001	 1.5312e-002	 2.1930e-001	 2.6087e-001	 1.5539e-002	 0.0000e+000	
-           2	       react	 1.0000e+000	     -0.3206	     -0.2585	     -1.4580	     -7.4358	 1.1000e+000	 1.0428e+000	 3.1285e-002	 4.5585e-001	 5.2398e-001	 3.3004e-002	 0.0000e+000	
-           3	       i_gas	         -99	     -1.5001	    -21.5037	   -999.9990	   -999.9990	 0.0000e+000	 0.0000e+000	 0.0000e+000	 0.0000e+000	 0.0000e+000	 0.0000e+000	 0.0000e+000	
-           3	       react	 1.0000e-003	     -1.4939	     -3.2573	     -4.4522	     -9.6174	 6.4110e-002	 6.0800e-002	 1.8240e-003	 3.0424e-002	 5.2433e-004	 3.3467e-005	 0.0000e+000	
-           3	       react	 2.0000e-003	     -1.4874	     -2.9562	     -4.1498	     -9.3557	 6.5179e-002	 6.1814e-002	 1.8544e-003	 3.0880e-002	 1.0488e-003	 6.7156e-005	 0.0000e+000	
-           3	       react	 3.0000e-003	     -1.4811	     -2.7801	     -3.9729	     -9.2036	 6.6248e-002	 6.2828e-002	 1.8848e-003	 3.1335e-002	 1.5734e-003	 1.0090e-004	 0.0000e+000	
-           3	       react	 4.0000e-003	     -1.4748	     -2.6551	     -3.8475	     -9.0964	 6.7318e-002	 6.3842e-002	 1.9153e-003	 3.1791e-002	 2.0979e-003	 1.3468e-004	 0.0000e+000	
-           3	       react	 8.0000e-003	     -1.4506	     -2.3541	     -3.5456	     -8.8416	 7.1596e-002	 6.7899e-002	 2.0370e-003	 3.3613e-002	 4.1962e-003	 2.6990e-004	 0.0000e+000	
-           3	       react	 1.6000e-002	     -1.4059	     -2.0530	     -3.2442	     -8.5948	 8.0150e-002	 7.6014e-002	 2.2804e-003	 3.7258e-002	 8.3928e-003	 5.4031e-004	 0.0000e+000	
-           3	       react	 3.2000e-002	     -1.3284	     -1.7521	     -2.9435	     -8.3606	 9.7256e-002	 9.2239e-002	 2.7672e-003	 4.4546e-002	 1.6785e-002	 1.0800e-003	 0.0000e+000	
-           3	       react	 6.4000e-002	     -1.2056	     -1.4512	     -2.6436	     -8.1439	 1.3144e-001	 1.2468e-001	 3.7403e-003	 5.9118e-002	 3.3566e-002	 2.1542e-003	 0.0000e+000	
-           3	       react	 1.2500e-001	     -1.0387	     -1.1607	     -2.3551	     -7.9533	 1.9655e-001	 1.8647e-001	 5.5940e-003	 8.6880e-002	 6.5544e-002	 4.1871e-003	 0.0000e+000	
-           3	       react	 2.5000e-001	     -0.8206	     -0.8601	     -2.0572	     -7.7735	 3.2977e-001	 3.1299e-001	 9.3896e-003	 1.4373e-001	 1.3105e-001	 8.3180e-003	 0.0000e+000	
-           3	       react	 5.0000e-001	     -0.5686	     -0.5599	     -1.7592	     -7.6065	 5.9570e-001	 5.6590e-001	 1.6977e-002	 2.5739e-001	 2.6201e-001	 1.6532e-002	 0.0000e+000	
-           3	       react	 1.0000e+000	     -0.2957	     -0.2602	     -1.4603	     -7.4470	 1.1261e+000	 1.0718e+000	 3.2154e-002	 4.8477e-001	 5.2395e-001	 3.2958e-002	 0.0000e+000	
diff --git a/examples_pc/ex8.out b/examples_pc/ex8.out
deleted file mode 100644
index 4e7de900..00000000
--- a/examples_pc/ex8.out
+++ /dev/null
@@ -1,3829 +0,0 @@
-   Input file: ..\examples\ex8
-  Output file: ex8.out
-Database file: ..\database\phreeqc.dat
-
-------------------
-Reading data base.
-------------------
-
-	SOLUTION_MASTER_SPECIES
-	SOLUTION_SPECIES
-	PHASES
-	EXCHANGE_MASTER_SPECIES
-	EXCHANGE_SPECIES
-	SURFACE_MASTER_SPECIES
-	SURFACE_SPECIES
-	RATES
-	END
-------------------------------------
-Reading input data for simulation 1.
-------------------------------------
-
-	TITLE Example 8.--Sorption of zinc on hydrous iron oxides.
-	SURFACE_SPECIES
-	     Hfo_sOH  + H+ = Hfo_sOH2+
-	     log_k  7.18
-	     Hfo_sOH = Hfo_sO- + H+
-	     log_k  -8.82
-	     Hfo_sOH + Zn+2 = Hfo_sOZn+ + H+
-	     log_k  0.66
-	     Hfo_wOH  + H+ = Hfo_wOH2+
-	     log_k  7.18
-	     Hfo_wOH = Hfo_wO- + H+
-	     log_k  -8.82
-	     Hfo_wOH + Zn+2 = Hfo_wOZn+ + H+
-	     log_k  -2.32
-	SURFACE 1
-	     Hfo_sOH        5e-6    600.    0.09
-	     Hfo_wOH        2e-4
-	END
------
-TITLE
------
-
- Example 8.--Sorption of zinc on hydrous iron oxides.
-
-------------------
-End of simulation.
-------------------
-
-------------------------------------
-Reading input data for simulation 2.
-------------------------------------
-
-	SOLUTION 1
-	     units  mmol/kgw
-	     pH      8.0
-	     Zn      0.0001 
-	     Na      100.    charge 
-	     N(5)    100.
-	SELECTED_OUTPUT
-	     file Zn1e_7
-	     reset false
-	USER_PUNCH
-	  10 FOR i = 5.0 to 8 STEP 0.25
-	  20 a$ = EOL$ + "USE solution 1" + CHR$(59) + " USE surface 1" + EOL$
-	  30 a$ = a$ + "EQUILIBRIUM_PHASES 1" + EOL$
-	  40 a$ = a$ + "   Fix_H+ " + STR$(-i) + " NaOH 10.0" + EOL$
-	  50 a$ = a$ + "END" + EOL$
-	  60 PUNCH a$
-	  70 NEXT i
-	END
--------------------------------------------
-Beginning of initial solution calculations.
--------------------------------------------
-
-Initial solution 1.	
-
-WARNING: USER_PUNCH: Headings count doesn't match number of calls to PUNCH.
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	N(5)             1.000e-001  1.000e-001
-	Na               1.000e-001  1.000e-001  Charge balance
-	Zn               1.000e-007  1.000e-007
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   8.000    
-                                       pe  =   4.000    
-       Specific Conductance (uS/cm, 25 oC) = 10341
-                          Density (g/cm3)  =   1.00265
-                               Volume (L)  =   1.00584
-                        Activity of water  =   0.997
-                           Ionic strength  =  1.000e-001
-                       Mass of water (kg)  =  1.000e+000
-                 Total alkalinity (eq/kg)  =  1.326e-006
-                    Total carbon (mol/kg)  =  0.000e+000
-                       Total CO2 (mol/kg)  =  0.000e+000
-                      Temperature (deg C)  =  25.00
-                  Electrical balance (eq)  =  7.223e-016
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
-                               Iterations  =   9
-                                  Total H  = 1.110124e+002
-                                  Total O  = 5.580622e+001
-
-----------------------------Distribution of species----------------------------
-
-                                               Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
-
-   OH-            1.324e-006  1.009e-006    -5.878    -5.996    -0.118     -3.73
-   H+             1.212e-008  1.000e-008    -7.917    -8.000    -0.083      0.00
-   H2O            5.551e+001  9.966e-001     1.744    -0.001     0.000     18.07
-H(0)         1.384e-027
-   H2             6.918e-028  7.079e-028   -27.160   -27.150     0.010     28.61
-N(5)         1.000e-001
-   NO3-           1.000e-001  7.534e-002    -1.000    -1.123    -0.123     29.81
-Na           1.000e-001
-   Na+            1.000e-001  7.851e-002    -1.000    -1.105    -0.105     -1.09
-   NaOH           7.739e-018  7.920e-018   -17.111   -17.101     0.010     (0)  
-O(0)         1.615e-038
-   O2             8.073e-039  8.261e-039   -38.093   -38.083     0.010     30.40
-Zn           1.000e-007
-   Zn+2           9.102e-008  3.424e-008    -7.041    -7.465    -0.425    -23.59
-   ZnOH+          4.790e-009  3.742e-009    -8.320    -8.427    -0.107     (0)  
-   Zn(OH)2        4.184e-009  4.282e-009    -8.378    -8.368     0.010     (0)  
-   Zn(OH)3-       1.727e-012  1.349e-012   -11.763   -11.870    -0.107     (0)  
-   Zn(OH)4-2      5.722e-017  2.131e-017   -16.242   -16.671    -0.429     (0)  
-
-------------------------------Saturation indices-------------------------------
-
-	Phase               SI   log IAP   log K(298 K,   1 atm)
-
-	H2(g)           -24.05    -27.15   -3.10  H2
-	H2O(g)           -1.50     -0.00    1.50  H2O
-	O2(g)           -35.19    -38.08   -2.89  O2
-	Zn(OH)2(e)       -2.97      8.53   11.50  Zn(OH)2
-
-
-------------------
-End of simulation.
-------------------
-
-------------------------------------
-Reading input data for simulation 3.
-------------------------------------
-
-	SOLUTION 2
-	     units  mmol/kgw
-	     pH      8.0
-	     Zn      0.1 
-	     Na      100.    charge 
-	     N(5)    100.
-	SELECTED_OUTPUT
-	     file Zn1e_4
-	     reset false
-	USER_PUNCH
-	  10 FOR i = 5 to 8 STEP 0.25
-	  20 a$ = EOL$ + "USE solution 2" + CHR$(59) + " USE surface 1" + EOL$
-	  30 a$ = a$ + "EQUILIBRIUM_PHASES 1" + EOL$
-	  40 a$ = a$ + "   Fix_H+ " + STR$(-i) + " NaOH 10.0" + EOL$
-	  50 a$ = a$ + "END" + EOL$
-	  60 PUNCH a$
-	  70 NEXT i
-	END
--------------------------------------------
-Beginning of initial solution calculations.
--------------------------------------------
-
-Initial solution 2.	
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	N(5)             1.000e-001  1.000e-001
-	Na               9.981e-002  9.981e-002  Charge balance
-	Zn               1.000e-004  1.000e-004
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   8.000    
-                                       pe  =   4.000    
-       Specific Conductance (uS/cm, 25 oC) = 10339
-                          Density (g/cm3)  =   1.00265
-                               Volume (L)  =   1.00584
-                        Activity of water  =   0.997
-                           Ionic strength  =  1.001e-001
-                       Mass of water (kg)  =  1.000e+000
-                 Total alkalinity (eq/kg)  =  1.447e-005
-                    Total carbon (mol/kg)  =  0.000e+000
-                       Total CO2 (mol/kg)  =  0.000e+000
-                      Temperature (deg C)  =  25.00
-                  Electrical balance (eq)  =  7.308e-016
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
-                               Iterations  =   9
-                                  Total H  = 1.110124e+002
-                                  Total O  = 5.580623e+001
-
-----------------------------Distribution of species----------------------------
-
-                                               Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
-
-   OH-            1.325e-006  1.009e-006    -5.878    -5.996    -0.118     -3.73
-   H+             1.212e-008  1.000e-008    -7.917    -8.000    -0.083      0.00
-   H2O            5.551e+001  9.966e-001     1.744    -0.001     0.000     18.07
-H(0)         1.384e-027
-   H2             6.918e-028  7.079e-028   -27.160   -27.150     0.010     28.61
-N(5)         1.000e-001
-   NO3-           1.000e-001  7.533e-002    -1.000    -1.123    -0.123     29.81
-Na           9.981e-002
-   Na+            9.981e-002  7.836e-002    -1.001    -1.106    -0.105     -1.09
-   NaOH           7.724e-018  7.904e-018   -17.112   -17.102     0.010     (0)  
-O(0)         1.615e-038
-   O2             8.073e-039  8.261e-039   -38.093   -38.083     0.010     30.40
-Zn           1.000e-004
-   Zn+2           9.103e-005  3.423e-005    -4.041    -4.466    -0.425    -23.59
-   ZnOH+          4.789e-006  3.741e-006    -5.320    -5.427    -0.107     (0)  
-   Zn(OH)2        4.183e-006  4.280e-006    -5.379    -5.369     0.010     (0)  
-   Zn(OH)3-       1.727e-009  1.349e-009    -8.763    -8.870    -0.107     (0)  
-   Zn(OH)4-2      5.722e-014  2.131e-014   -13.242   -13.671    -0.429     (0)  
-
-------------------------------Saturation indices-------------------------------
-
-	Phase               SI   log IAP   log K(298 K,   1 atm)
-
-	H2(g)           -24.05    -27.15   -3.10  H2
-	H2O(g)           -1.50     -0.00    1.50  H2O
-	O2(g)           -35.19    -38.08   -2.89  O2
-	Zn(OH)2(e)        0.03     11.53   11.50  Zn(OH)2
-
-
-------------------
-End of simulation.
-------------------
-
-------------------------------------
-Reading input data for simulation 4.
-------------------------------------
-
-	PHASES
-	     Fix_H+
-	     H+ = H+
-	     log_k  0.0
-	END
-------------------
-End of simulation.
-------------------
-
-------------------------------------
-Reading input data for simulation 5.
-------------------------------------
-
-	SELECTED_OUTPUT
-	     file ex8.sel
-	     reset true
-	     molalities     Zn+2    Hfo_wOZn+      Hfo_sOZn+
-	USER_PUNCH
-	 10
-	USER_GRAPH 1 Example 8
-	     -headings pH Zn_solute Zn_weak_sites Zn_strong_sites Charge_balance
-	     -chart_title "Total Zn = 1e-7 molal"
-	     -axis_titles pH "Moles per kilogram water" "Charge balance, in milliequivalents"
-	     -axis_scale x_axis 5.0 8.0 1 0.25
-	     -axis_scale y_axis 1e-11 1e-6 1 1 log
-	     -axis_scale sy_axis -0.15 0 0.03
-	  -start
-	  10 GRAPH_X -LA("H+")
-	  20 GRAPH_Y MOL("Zn+2"), MOL("Hfo_wOZn+"), MOL("Hfo_sOZn+")
-	  30 GRAPH_SY CHARGE_BALANCE * 1e3
-	  -end
-	USE solution 1
-	 USE surface 1
-	EQUILIBRIUM_PHASES 1
-	   Fix_H+           -5 NaOH 10.0
-	END
------------------------------------------
-Beginning of batch-reaction calculations.
------------------------------------------
-
-Reaction step 1.
-
-Using solution 1.	
-Using surface 1.	
-Using pure phase assemblage 1.	
-
--------------------------------Phase assemblage--------------------------------
-
-                                                      Moles in assemblage
-Phase               SI  log IAP  log K(T, P)   Initial       Final       Delta
-
-Fix_H+           -5.00    -5.00      0.00
-	 NaOH               is reactant      1.000e+001  1.000e+001  1.272e-004
-
-------------------------------Surface composition------------------------------
-
-Hfo           
-	 1.123e-004  Surface charge, eq
-	 2.006e-001  sigma, C/m**2
-	 1.228e-001  psi, V
-	-4.779e+000  -F*psi/RT
-	 8.404e-003  exp(-F*psi/RT)
-	 6.000e+002  specific area, m**2/g
-	 5.400e+001  m**2 for  9.000e-002 g
-
-
-Hfo_s         
-	 5.000e-006  moles
-	                                   Mole                     Log
-	Species               Moles    Fraction    Molality    Molality
-
-	Hfo_sOH2+        2.777e-006       0.555  2.777e-006      -5.556
-	Hfo_sOH          2.183e-006       0.437  2.183e-006      -5.661
-	Hfo_sO-          3.932e-008       0.008  3.932e-008      -7.405
-	Hfo_sOZn+        3.145e-010       0.000  3.145e-010      -9.502
-
-Hfo_w         
-	 2.000e-004  moles
-	                                   Mole                     Log
-	Species               Moles    Fraction    Molality    Molality
-
-	Hfo_wOH2+        1.111e-004       0.555  1.111e-004      -3.954
-	Hfo_wOH          8.734e-005       0.437  8.734e-005      -4.059
-	Hfo_wO-          1.573e-006       0.008  1.573e-006      -5.803
-	Hfo_wOZn+        1.317e-011       0.000  1.317e-011     -10.880
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	N                1.000e-001  1.000e-001
-	Na               9.987e-002  9.987e-002
-	Zn               9.967e-008  9.967e-008
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   5.000      Charge balance
-                                       pe  =  15.095      Adjusted to redox equilibrium
-       Specific Conductance (uS/cm, 25 oC) = 10339
-                          Density (g/cm3)  =   1.00264
-                               Volume (L)  =   1.00583
-                        Activity of water  =   0.997
-                           Ionic strength  =  9.994e-002
-                       Mass of water (kg)  =  1.000e+000
-                 Total alkalinity (eq/kg)  = -1.211e-005
-                    Total carbon (mol/kg)  =  0.000e+000
-                       Total CO2 (mol/kg)  =  0.000e+000
-                      Temperature (deg C)  =  25.00
-                  Electrical balance (eq)  = -1.123e-004
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.06
-                               Iterations  =  17
-                                  Total H  = 1.110122e+002
-                                  Total O  = 5.580609e+001
-
-----------------------------Distribution of species----------------------------
-
-                                               Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
-
-   H+             1.212e-005  1.000e-005    -4.917    -5.000    -0.083      0.00
-   OH-            1.324e-009  1.009e-009    -8.878    -8.996    -0.118     -3.73
-   H2O            5.551e+001  9.966e-001     1.744    -0.001     0.000     18.07
-H(0)         0.000e+000
-   H2             0.000e+000  0.000e+000   -43.349   -43.339     0.010     28.61
-N(-3)        0.000e+000
-   NH4+           0.000e+000  0.000e+000   -52.670   -52.798    -0.128     18.17
-   NH3            0.000e+000  0.000e+000   -57.052   -57.042     0.010     24.46
-N(0)         1.543e-006
-   N2             7.715e-007  7.895e-007    -6.113    -6.103     0.010     29.29
-N(3)         2.412e-013
-   NO2-           2.412e-013  1.817e-013   -12.618   -12.741    -0.123     25.24
-N(5)         1.000e-001
-   NO3-           1.000e-001  7.535e-002    -1.000    -1.123    -0.123     29.81
-Na           9.987e-002
-   Na+            9.987e-002  7.841e-002    -1.001    -1.106    -0.105     -1.09
-   NaOH           7.730e-021  7.910e-021   -20.112   -20.102     0.010     (0)  
-O(0)         3.858e-006
-   O2             1.929e-006  1.974e-006    -5.715    -5.705     0.010     30.40
-Zn           9.967e-008
-   Zn+2           9.967e-008  3.750e-008    -7.001    -7.426    -0.425    -23.59
-   ZnOH+          5.245e-012  4.098e-012   -11.280   -11.387    -0.107     (0)  
-   Zn(OH)2        4.582e-015  4.689e-015   -14.339   -14.329     0.010     (0)  
-   Zn(OH)3-       1.892e-021  1.478e-021   -20.723   -20.830    -0.107     (0)  
-   Zn(OH)4-2      6.266e-029  2.334e-029   -28.203   -28.632    -0.429     (0)  
-
-------------------------------Saturation indices-------------------------------
-
-	Phase               SI   log IAP   log K(298 K,   1 atm)
-
-	Fix_H+           -5.00     -5.00    0.00  H+
-	H2(g)           -40.24    -43.34   -3.10  H2
-	H2O(g)           -1.50     -0.00    1.50  H2O
-	N2(g)            -2.93     -6.10   -3.18  N2
-	NH3(g)          -58.84    -57.04    1.80  NH3
-	O2(g)            -2.81     -5.70   -2.89  O2
-	Zn(OH)2(e)       -8.93      2.57   11.50  Zn(OH)2
-
-
-------------------
-End of simulation.
-------------------
-
-------------------------------------
-Reading input data for simulation 6.
-------------------------------------
-
-	USE solution 1
-	 USE surface 1
-	EQUILIBRIUM_PHASES 1
-	   Fix_H+ -5.2500e+000 NaOH 10.0
-	END
------------------------------------------
-Beginning of batch-reaction calculations.
------------------------------------------
-
-Reaction step 1.
-
-Using solution 1.	
-Using surface 1.	
-Using pure phase assemblage 1.	
-
--------------------------------Phase assemblage--------------------------------
-
-                                                      Moles in assemblage
-Phase               SI  log IAP  log K(T, P)   Initial       Final       Delta
-
-Fix_H+           -5.25    -5.25      0.00
-	 NaOH               is reactant      1.000e+001  1.000e+001  1.059e-004
-
-------------------------------Surface composition------------------------------
-
-Hfo           
-	 9.667e-005  Surface charge, eq
-	 1.727e-001  sigma, C/m**2
-	 1.152e-001  psi, V
-	-4.486e+000  -F*psi/RT
-	 1.127e-002  exp(-F*psi/RT)
-	 6.000e+002  specific area, m**2/g
-	 5.400e+001  m**2 for  9.000e-002 g
-
-
-Hfo_s         
-	 5.000e-006  moles
-	                                   Mole                     Log
-	Species               Moles    Fraction    Molality    Molality
-
-	Hfo_sOH          2.521e-006       0.504  2.521e-006      -5.598
-	Hfo_sOH2+        2.418e-006       0.484  2.418e-006      -5.617
-	Hfo_sO-          6.023e-008       0.012  6.023e-008      -7.220
-	Hfo_sOZn+        8.608e-010       0.000  8.608e-010      -9.065
-
-Hfo_w         
-	 2.000e-004  moles
-	                                   Mole                     Log
-	Species               Moles    Fraction    Molality    Molality
-
-	Hfo_wOH          1.009e-004       0.504  1.009e-004      -3.996
-	Hfo_wOH2+        9.673e-005       0.484  9.673e-005      -4.014
-	Hfo_wO-          2.410e-006       0.012  2.410e-006      -5.618
-	Hfo_wOZn+        3.606e-011       0.000  3.606e-011     -10.443
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	N                1.000e-001  1.000e-001
-	Na               9.990e-002  9.990e-002
-	Zn               9.910e-008  9.910e-008
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   5.250      Charge balance
-                                       pe  =  14.809      Adjusted to redox equilibrium
-       Specific Conductance (uS/cm, 25 oC) = 10339
-                          Density (g/cm3)  =   1.00264
-                               Volume (L)  =   1.00584
-                        Activity of water  =   0.997
-                           Ionic strength  =  9.995e-002
-                       Mass of water (kg)  =  1.000e+000
-                 Total alkalinity (eq/kg)  = -6.811e-006
-                    Total carbon (mol/kg)  =  0.000e+000
-                       Total CO2 (mol/kg)  =  0.000e+000
-                      Temperature (deg C)  =  25.00
-                  Electrical balance (eq)  = -9.667e-005
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.05
-                               Iterations  =  21
-                                  Total H  = 1.110122e+002
-                                  Total O  = 5.580611e+001
-
-----------------------------Distribution of species----------------------------
-
-                                               Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
-
-   H+             6.813e-006  5.623e-006    -5.167    -5.250    -0.083      0.00
-   OH-            2.355e-009  1.794e-009    -8.628    -8.746    -0.118     -3.73
-   H2O            5.551e+001  9.966e-001     1.744    -0.001     0.000     18.07
-H(0)         0.000e+000
-   H2             0.000e+000  0.000e+000   -43.278   -43.268     0.010     28.61
-N(-3)        0.000e+000
-   NH4+           0.000e+000  0.000e+000   -52.884   -53.012    -0.128     18.17
-   NH3            0.000e+000  0.000e+000   -57.017   -57.007     0.010     24.46
-N(0)         1.111e-006
-   N2             5.553e-007  5.682e-007    -6.255    -6.246     0.010     29.29
-N(3)         2.843e-013
-   NO2-           2.843e-013  2.142e-013   -12.546   -12.669    -0.123     25.24
-N(5)         1.000e-001
-   NO3-           1.000e-001  7.535e-002    -1.000    -1.123    -0.123     29.81
-Na           9.990e-002
-   Na+            9.990e-002  7.843e-002    -1.000    -1.106    -0.105     -1.09
-   NaOH           1.375e-020  1.407e-020   -19.862   -19.852     0.010     (0)  
-O(0)         2.776e-006
-   O2             1.388e-006  1.420e-006    -5.858    -5.848     0.010     30.40
-Zn           9.910e-008
-   Zn+2           9.909e-008  3.728e-008    -7.004    -7.428    -0.425    -23.59
-   ZnOH+          9.274e-012  7.245e-012   -11.033   -11.140    -0.107     (0)  
-   Zn(OH)2        1.441e-014  1.474e-014   -13.841   -13.831     0.010     (0)  
-   Zn(OH)3-       1.058e-020  8.262e-021   -19.976   -20.083    -0.107     (0)  
-   Zn(OH)4-2      6.230e-028  2.321e-028   -27.206   -27.634    -0.429     (0)  
-
-------------------------------Saturation indices-------------------------------
-
-	Phase               SI   log IAP   log K(298 K,   1 atm)
-
-	Fix_H+           -5.25     -5.25    0.00  H+
-	H2(g)           -40.17    -43.27   -3.10  H2
-	H2O(g)           -1.50     -0.00    1.50  H2O
-	N2(g)            -3.07     -6.25   -3.18  N2
-	NH3(g)          -58.80    -57.01    1.80  NH3
-	O2(g)            -2.96     -5.85   -2.89  O2
-	Zn(OH)2(e)       -8.43      3.07   11.50  Zn(OH)2
-
-
-------------------
-End of simulation.
-------------------
-
-------------------------------------
-Reading input data for simulation 7.
-------------------------------------
-
-	USE solution 1
-	 USE surface 1
-	EQUILIBRIUM_PHASES 1
-	   Fix_H+ -5.5000e+000 NaOH 10.0
-	END
------------------------------------------
-Beginning of batch-reaction calculations.
------------------------------------------
-
-Reaction step 1.
-
-Using solution 1.	
-Using surface 1.	
-Using pure phase assemblage 1.	
-
--------------------------------Phase assemblage--------------------------------
-
-                                                      Moles in assemblage
-Phase               SI  log IAP  log K(T, P)   Initial       Final       Delta
-
-Fix_H+           -5.50    -5.50      0.00
-	 NaOH               is reactant      1.000e+001  1.000e+001  8.808e-005
-
-------------------------------Surface composition------------------------------
-
-Hfo           
-	 8.214e-005  Surface charge, eq
-	 1.468e-001  sigma, C/m**2
-	 1.071e-001  psi, V
-	-4.168e+000  -F*psi/RT
-	 1.548e-002  exp(-F*psi/RT)
-	 6.000e+002  specific area, m**2/g
-	 5.400e+001  m**2 for  9.000e-002 g
-
-
-Hfo_s         
-	 5.000e-006  moles
-	                                   Mole                     Log
-	Species               Moles    Fraction    Molality    Molality
-
-	Hfo_sOH          2.821e-006       0.564  2.821e-006      -5.550
-	Hfo_sOH2+        2.090e-006       0.418  2.090e-006      -5.680
-	Hfo_sO-          8.724e-008       0.017  8.724e-008      -7.059
-	Hfo_sOZn+        2.317e-009       0.000  2.317e-009      -8.635
-
-Hfo_w         
-	 2.000e-004  moles
-	                                   Mole                     Log
-	Species               Moles    Fraction    Molality    Molality
-
-	Hfo_wOH          1.129e-004       0.564  1.129e-004      -3.947
-	Hfo_wOH2+        8.362e-005       0.418  8.362e-005      -4.078
-	Hfo_wO-          3.491e-006       0.017  3.491e-006      -5.457
-	Hfo_wOZn+        9.707e-011       0.000  9.707e-011     -10.013
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	N                1.000e-001  1.000e-001
-	Na               9.991e-002  9.991e-002
-	Zn               9.759e-008  9.759e-008
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   5.500      Charge balance
-                                       pe  =  14.523      Adjusted to redox equilibrium
-       Specific Conductance (uS/cm, 25 oC) = 10338
-                          Density (g/cm3)  =   1.00265
-                               Volume (L)  =   1.00584
-                        Activity of water  =   0.997
-                           Ionic strength  =  9.996e-002
-                       Mass of water (kg)  =  1.000e+000
-                 Total alkalinity (eq/kg)  = -3.827e-006
-                    Total carbon (mol/kg)  =  0.000e+000
-                       Total CO2 (mol/kg)  =  0.000e+000
-                      Temperature (deg C)  =  25.00
-                  Electrical balance (eq)  = -8.214e-005
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.04
-                               Iterations  =  20
-                                  Total H  = 1.110123e+002
-                                  Total O  = 5.580613e+001
-
-----------------------------Distribution of species----------------------------
-
-                                               Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
-
-   H+             3.831e-006  3.162e-006    -5.417    -5.500    -0.083      0.00
-   OH-            4.188e-009  3.190e-009    -8.378    -8.496    -0.118     -3.73
-   H2O            5.551e+001  9.966e-001     1.744    -0.001     0.000     18.07
-H(0)         0.000e+000
-   H2             0.000e+000  0.000e+000   -43.206   -43.196     0.010     28.61
-N(-3)        0.000e+000
-   NH4+           0.000e+000  0.000e+000   -53.098   -53.226    -0.128     18.17
-   NH3            0.000e+000  0.000e+000   -56.981   -56.971     0.010     24.46
-N(0)         7.998e-007
-   N2             3.999e-007  4.092e-007    -6.398    -6.388     0.010     29.29
-N(3)         3.352e-013
-   NO2-           3.352e-013  2.525e-013   -12.475   -12.598    -0.123     25.24
-N(5)         1.000e-001
-   NO3-           1.000e-001  7.534e-002    -1.000    -1.123    -0.123     29.81
-Na           9.991e-002
-   Na+            9.991e-002  7.844e-002    -1.000    -1.105    -0.105     -1.09
-   NaOH           2.445e-020  2.502e-020   -19.612   -19.602     0.010     (0)  
-O(0)         1.997e-006
-   O2             9.987e-007  1.022e-006    -6.001    -5.991     0.010     30.40
-Zn           9.759e-008
-   Zn+2           9.757e-008  3.671e-008    -7.011    -7.435    -0.425    -23.59
-   ZnOH+          1.624e-011  1.269e-011   -10.789   -10.897    -0.107     (0)  
-   Zn(OH)2        4.486e-014  4.590e-014   -13.348   -13.338     0.010     (0)  
-   Zn(OH)3-       5.855e-020  4.574e-020   -19.232   -19.340    -0.107     (0)  
-   Zn(OH)4-2      6.134e-027  2.285e-027   -26.212   -26.641    -0.429     (0)  
-
-------------------------------Saturation indices-------------------------------
-
-	Phase               SI   log IAP   log K(298 K,   1 atm)
-
-	Fix_H+           -5.50     -5.50    0.00  H+
-	H2(g)           -40.10    -43.20   -3.10  H2
-	H2O(g)           -1.50     -0.00    1.50  H2O
-	N2(g)            -3.21     -6.39   -3.18  N2
-	NH3(g)          -58.77    -56.97    1.80  NH3
-	O2(g)            -3.10     -5.99   -2.89  O2
-	Zn(OH)2(e)       -7.94      3.56   11.50  Zn(OH)2
-
-
-------------------
-End of simulation.
-------------------
-
-------------------------------------
-Reading input data for simulation 8.
-------------------------------------
-
-	USE solution 1
-	 USE surface 1
-	EQUILIBRIUM_PHASES 1
-	   Fix_H+ -5.7500e+000 NaOH 10.0
-	END
------------------------------------------
-Beginning of batch-reaction calculations.
------------------------------------------
-
-Reaction step 1.
-
-Using solution 1.	
-Using surface 1.	
-Using pure phase assemblage 1.	
-
--------------------------------Phase assemblage--------------------------------
-
-                                                      Moles in assemblage
-Phase               SI  log IAP  log K(T, P)   Initial       Final       Delta
-
-Fix_H+           -5.75    -5.75      0.00
-	 NaOH               is reactant      1.000e+001  1.000e+001  7.292e-005
-
-------------------------------Surface composition------------------------------
-
-Hfo           
-	 6.888e-005  Surface charge, eq
-	 1.231e-001  sigma, C/m**2
-	 9.838e-002  psi, V
-	-3.829e+000  -F*psi/RT
-	 2.173e-002  exp(-F*psi/RT)
-	 6.000e+002  specific area, m**2/g
-	 5.400e+001  m**2 for  9.000e-002 g
-
-
-Hfo_s         
-	 5.000e-006  moles
-	                                   Mole                     Log
-	Species               Moles    Fraction    Molality    Molality
-
-	Hfo_sOH          3.075e-006       0.615  3.075e-006      -5.512
-	Hfo_sOH2+        1.798e-006       0.360  1.798e-006      -5.745
-	Hfo_sO-          1.205e-007       0.024  1.205e-007      -6.919
-	Hfo_sOZn+        6.052e-009       0.001  6.052e-009      -8.218
-
-Hfo_w         
-	 2.000e-004  moles
-	                                   Mole                     Log
-	Species               Moles    Fraction    Molality    Molality
-
-	Hfo_wOH          1.232e-004       0.616  1.232e-004      -3.910
-	Hfo_wOH2+        7.202e-005       0.360  7.202e-005      -4.143
-	Hfo_wO-          4.824e-006       0.024  4.824e-006      -5.317
-	Hfo_wOZn+        2.538e-010       0.000  2.538e-010      -9.596
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	N                1.000e-001  1.000e-001
-	Na               9.993e-002  9.993e-002
-	Zn               9.369e-008  9.369e-008
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   5.750      Charge balance
-                                       pe  =  14.237      Adjusted to redox equilibrium
-       Specific Conductance (uS/cm, 25 oC) = 10339
-                          Density (g/cm3)  =   1.00265
-                               Volume (L)  =   1.00584
-                        Activity of water  =   0.997
-                           Ionic strength  =  9.997e-002
-                       Mass of water (kg)  =  1.000e+000
-                 Total alkalinity (eq/kg)  = -2.147e-006
-                    Total carbon (mol/kg)  =  0.000e+000
-                       Total CO2 (mol/kg)  =  0.000e+000
-                      Temperature (deg C)  =  25.00
-                  Electrical balance (eq)  = -6.888e-005
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.03
-                               Iterations  =  22
-                                  Total H  = 1.110123e+002
-                                  Total O  = 5.580615e+001
-
-----------------------------Distribution of species----------------------------
-
-                                               Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
-
-   H+             2.155e-006  1.778e-006    -5.667    -5.750    -0.083      0.00
-   OH-            7.448e-009  5.672e-009    -8.128    -8.246    -0.118     -3.73
-   H2O            5.551e+001  9.966e-001     1.744    -0.001     0.000     18.07
-H(0)         0.000e+000
-   H2             0.000e+000  0.000e+000   -43.135   -43.125     0.010     28.61
-N(-3)        0.000e+000
-   NH4+           0.000e+000  0.000e+000   -53.313   -53.441    -0.128     18.17
-   NH3            0.000e+000  0.000e+000   -56.945   -56.935     0.010     24.46
-N(0)         5.752e-007
-   N2             2.876e-007  2.943e-007    -6.541    -6.531     0.010     29.29
-N(3)         3.950e-013
-   NO2-           3.950e-013  2.976e-013   -12.403   -12.526    -0.123     25.24
-N(5)         1.000e-001
-   NO3-           1.000e-001  7.534e-002    -1.000    -1.123    -0.123     29.81
-Na           9.993e-002
-   Na+            9.993e-002  7.846e-002    -1.000    -1.105    -0.105     -1.09
-   NaOH           4.349e-020  4.450e-020   -19.362   -19.352     0.010     (0)  
-O(0)         1.438e-006
-   O2             7.190e-007  7.357e-007    -6.143    -6.133     0.010     30.40
-Zn           9.369e-008
-   Zn+2           9.367e-008  3.524e-008    -7.028    -7.453    -0.425    -23.59
-   ZnOH+          2.772e-011  2.165e-011   -10.557   -10.664    -0.107     (0)  
-   Zn(OH)2        1.362e-013  1.393e-013   -12.866   -12.856     0.010     (0)  
-   Zn(OH)3-       3.161e-019  2.469e-019   -18.500   -18.607    -0.107     (0)  
-   Zn(OH)4-2      5.889e-026  2.193e-026   -25.230   -25.659    -0.429     (0)  
-
-------------------------------Saturation indices-------------------------------
-
-	Phase               SI   log IAP   log K(298 K,   1 atm)
-
-	Fix_H+           -5.75     -5.75    0.00  H+
-	H2(g)           -40.02    -43.12   -3.10  H2
-	H2O(g)           -1.50     -0.00    1.50  H2O
-	N2(g)            -3.36     -6.53   -3.18  N2
-	NH3(g)          -58.73    -56.94    1.80  NH3
-	O2(g)            -3.24     -6.13   -2.89  O2
-	Zn(OH)2(e)       -7.46      4.04   11.50  Zn(OH)2
-
-
-------------------
-End of simulation.
-------------------
-
-------------------------------------
-Reading input data for simulation 9.
-------------------------------------
-
-	USE solution 1
-	 USE surface 1
-	EQUILIBRIUM_PHASES 1
-	   Fix_H+           -6 NaOH 10.0
-	END
------------------------------------------
-Beginning of batch-reaction calculations.
------------------------------------------
-
-Reaction step 1.
-
-Using solution 1.	
-Using surface 1.	
-Using pure phase assemblage 1.	
-
--------------------------------Phase assemblage--------------------------------
-
-                                                      Moles in assemblage
-Phase               SI  log IAP  log K(T, P)   Initial       Final       Delta
-
-Fix_H+           -6.00    -6.00      0.00
-	 NaOH               is reactant      1.000e+001  1.000e+001  5.991e-005
-
-------------------------------Surface composition------------------------------
-
-Hfo           
-	 5.700e-005  Surface charge, eq
-	 1.019e-001  sigma, C/m**2
-	 8.914e-002  psi, V
-	-3.470e+000  -F*psi/RT
-	 3.113e-002  exp(-F*psi/RT)
-	 6.000e+002  specific area, m**2/g
-	 5.400e+001  m**2 for  9.000e-002 g
-
-
-Hfo_s         
-	 5.000e-006  moles
-	                                   Mole                     Log
-	Species               Moles    Fraction    Molality    Molality
-
-	Hfo_sOH          3.280e-006       0.656  3.280e-006      -5.484
-	Hfo_sOH2+        1.545e-006       0.309  1.545e-006      -5.811
-	Hfo_sO-          1.595e-007       0.032  1.595e-007      -6.797
-	Hfo_sOZn+        1.484e-008       0.003  1.484e-008      -7.829
-
-Hfo_w         
-	 2.000e-004  moles
-	                                   Mole                     Log
-	Species               Moles    Fraction    Molality    Molality
-
-	Hfo_wOH          1.316e-004       0.658  1.316e-004      -3.881
-	Hfo_wOH2+        6.200e-005       0.310  6.200e-005      -4.208
-	Hfo_wO-          6.399e-006       0.032  6.399e-006      -5.194
-	Hfo_wOZn+        6.232e-010       0.000  6.232e-010      -9.205
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	N                1.000e-001  1.000e-001
-	Na               9.994e-002  9.994e-002
-	Zn               8.454e-008  8.454e-008
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   6.000      Charge balance
-                                       pe  =  13.952      Adjusted to redox equilibrium
-       Specific Conductance (uS/cm, 25 oC) = 10339
-                          Density (g/cm3)  =   1.00265
-                               Volume (L)  =   1.00584
-                        Activity of water  =   0.997
-                           Ionic strength  =  9.997e-002
-                       Mass of water (kg)  =  1.000e+000
-                 Total alkalinity (eq/kg)  = -1.198e-006
-                    Total carbon (mol/kg)  =  0.000e+000
-                       Total CO2 (mol/kg)  =  0.000e+000
-                      Temperature (deg C)  =  25.00
-                  Electrical balance (eq)  = -5.700e-005
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.03
-                               Iterations  =  21
-                                  Total H  = 1.110123e+002
-                                  Total O  = 5.580616e+001
-
-----------------------------Distribution of species----------------------------
-
-                                               Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
-
-   H+             1.212e-006  1.000e-006    -5.917    -6.000    -0.083      0.00
-   OH-            1.324e-008  1.009e-008    -7.878    -7.996    -0.118     -3.73
-   H2O            5.551e+001  9.966e-001     1.744    -0.001     0.000     18.07
-H(0)         0.000e+000
-   H2             0.000e+000  0.000e+000   -43.063   -43.053     0.010     28.61
-N(-3)        0.000e+000
-   NH4+           0.000e+000  0.000e+000   -53.527   -53.655    -0.128     18.17
-   NH3            0.000e+000  0.000e+000   -56.909   -56.899     0.010     24.46
-N(0)         4.140e-007
-   N2             2.070e-007  2.118e-007    -6.684    -6.674     0.010     29.29
-N(3)         4.657e-013
-   NO2-           4.657e-013  3.508e-013   -12.332   -12.455    -0.123     25.24
-N(5)         1.000e-001
-   NO3-           1.000e-001  7.534e-002    -1.000    -1.123    -0.123     29.81
-Na           9.994e-002
-   Na+            9.994e-002  7.847e-002    -1.000    -1.105    -0.105     -1.09
-   NaOH           7.735e-020  7.915e-020   -19.112   -19.102     0.010     (0)  
-O(0)         1.035e-006
-   O2             5.174e-007  5.295e-007    -6.286    -6.276     0.010     30.40
-Zn           8.454e-008
-   Zn+2           8.450e-008  3.179e-008    -7.073    -7.498    -0.425    -23.59
-   ZnOH+          4.447e-011  3.474e-011   -10.352   -10.459    -0.107     (0)  
-   Zn(OH)2        3.884e-013  3.975e-013   -12.411   -12.401     0.010     (0)  
-   Zn(OH)3-       1.603e-018  1.253e-018   -17.795   -17.902    -0.107     (0)  
-   Zn(OH)4-2      5.312e-025  1.979e-025   -24.275   -24.704    -0.429     (0)  
-
-------------------------------Saturation indices-------------------------------
-
-	Phase               SI   log IAP   log K(298 K,   1 atm)
-
-	Fix_H+           -6.00     -6.00    0.00  H+
-	H2(g)           -39.95    -43.05   -3.10  H2
-	H2O(g)           -1.50     -0.00    1.50  H2O
-	N2(g)            -3.50     -6.67   -3.18  N2
-	NH3(g)          -58.70    -56.90    1.80  NH3
-	O2(g)            -3.38     -6.28   -2.89  O2
-	Zn(OH)2(e)       -7.00      4.50   11.50  Zn(OH)2
-
-
-------------------
-End of simulation.
-------------------
-
--------------------------------------
-Reading input data for simulation 10.
--------------------------------------
-
-	USE solution 1
-	 USE surface 1
-	EQUILIBRIUM_PHASES 1
-	   Fix_H+ -6.2500e+000 NaOH 10.0
-	END
------------------------------------------
-Beginning of batch-reaction calculations.
------------------------------------------
-
-Reaction step 1.
-
-Using solution 1.	
-Using surface 1.	
-Using pure phase assemblage 1.	
-
--------------------------------Phase assemblage--------------------------------
-
-                                                      Moles in assemblage
-Phase               SI  log IAP  log K(T, P)   Initial       Final       Delta
-
-Fix_H+           -6.25    -6.25      0.00
-	 NaOH               is reactant      1.000e+001  1.000e+001  4.869e-005
-
-------------------------------Surface composition------------------------------
-
-Hfo           
-	 4.647e-005  Surface charge, eq
-	 8.304e-002  sigma, C/m**2
-	 7.941e-002  psi, V
-	-3.091e+000  -F*psi/RT
-	 4.545e-002  exp(-F*psi/RT)
-	 6.000e+002  specific area, m**2/g
-	 5.400e+001  m**2 for  9.000e-002 g
-
-
-Hfo_s         
-	 5.000e-006  moles
-	                                   Mole                     Log
-	Species               Moles    Fraction    Molality    Molality
-
-	Hfo_sOH          3.436e-006       0.687  3.436e-006      -5.464
-	Hfo_sOH2+        1.329e-006       0.266  1.329e-006      -5.876
-	Hfo_sO-          2.034e-007       0.041  2.034e-007      -6.692
-	Hfo_sOZn+        3.186e-008       0.006  3.186e-008      -7.497
-
-Hfo_w         
-	 2.000e-004  moles
-	                                   Mole                     Log
-	Species               Moles    Fraction    Molality    Molality
-
-	Hfo_wOH          1.383e-004       0.692  1.383e-004      -3.859
-	Hfo_wOH2+        5.350e-005       0.268  5.350e-005      -4.272
-	Hfo_wO-          8.190e-006       0.041  8.190e-006      -5.087
-	Hfo_wOZn+        1.343e-009       0.000  1.343e-009      -8.872
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	N                1.000e-001  1.000e-001
-	Na               9.995e-002  9.995e-002
-	Zn               6.679e-008  6.679e-008
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   6.250      Charge balance
-                                       pe  =  13.666      Adjusted to redox equilibrium
-       Specific Conductance (uS/cm, 25 oC) = 10339
-                          Density (g/cm3)  =   1.00265
-                               Volume (L)  =   1.00584
-                        Activity of water  =   0.997
-                           Ionic strength  =  9.998e-002
-                       Mass of water (kg)  =  1.000e+000
-                 Total alkalinity (eq/kg)  = -6.577e-007
-                    Total carbon (mol/kg)  =  0.000e+000
-                       Total CO2 (mol/kg)  =  0.000e+000
-                      Temperature (deg C)  =  25.00
-                  Electrical balance (eq)  = -4.647e-005
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.02
-                               Iterations  =  23
-                                  Total H  = 1.110123e+002
-                                  Total O  = 5.580617e+001
-
-----------------------------Distribution of species----------------------------
-
-                                               Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
-
-   H+             6.813e-007  5.623e-007    -6.167    -6.250    -0.083      0.00
-   OH-            2.355e-008  1.794e-008    -7.628    -7.746    -0.118     -3.73
-   H2O            5.551e+001  9.966e-001     1.744    -0.001     0.000     18.07
-H(0)         0.000e+000
-   H2             0.000e+000  0.000e+000   -42.992   -42.982     0.010     28.61
-N(-3)        0.000e+000
-   NH4+           0.000e+000  0.000e+000   -53.741   -53.869    -0.128     18.17
-   NH3            0.000e+000  0.000e+000   -56.874   -56.864     0.010     24.46
-N(0)         2.979e-007
-   N2             1.490e-007  1.524e-007    -6.827    -6.817     0.010     29.29
-N(3)         5.489e-013
-   NO2-           5.489e-013  4.136e-013   -12.261   -12.383    -0.123     25.24
-N(5)         1.000e-001
-   NO3-           1.000e-001  7.534e-002    -1.000    -1.123    -0.123     29.81
-Na           9.995e-002
-   Na+            9.995e-002  7.847e-002    -1.000    -1.105    -0.105     -1.09
-   NaOH           1.376e-019  1.408e-019   -18.862   -18.852     0.010     (0)  
-O(0)         7.448e-007
-   O2             3.724e-007  3.811e-007    -6.429    -6.419     0.010     30.40
-Zn           6.679e-008
-   Zn+2           6.673e-008  2.510e-008    -7.176    -7.600    -0.425    -23.59
-   ZnOH+          6.244e-011  4.878e-011   -10.205   -10.312    -0.107     (0)  
-   Zn(OH)2        9.700e-013  9.926e-013   -12.013   -12.003     0.010     (0)  
-   Zn(OH)3-       7.121e-018  5.563e-018   -17.147   -17.255    -0.107     (0)  
-   Zn(OH)4-2      4.195e-024  1.563e-024   -23.377   -23.806    -0.429     (0)  
-
-------------------------------Saturation indices-------------------------------
-
-	Phase               SI   log IAP   log K(298 K,   1 atm)
-
-	Fix_H+           -6.25     -6.25    0.00  H+
-	H2(g)           -39.88    -42.98   -3.10  H2
-	H2O(g)           -1.50     -0.00    1.50  H2O
-	N2(g)            -3.64     -6.82   -3.18  N2
-	NH3(g)          -58.66    -56.86    1.80  NH3
-	O2(g)            -3.53     -6.42   -2.89  O2
-	Zn(OH)2(e)       -6.60      4.90   11.50  Zn(OH)2
-
-
-------------------
-End of simulation.
-------------------
-
--------------------------------------
-Reading input data for simulation 11.
--------------------------------------
-
-	USE solution 1
-	 USE surface 1
-	EQUILIBRIUM_PHASES 1
-	   Fix_H+ -6.5000e+000 NaOH 10.0
-	END
------------------------------------------
-Beginning of batch-reaction calculations.
------------------------------------------
-
-Reaction step 1.
-
-Using solution 1.	
-Using surface 1.	
-Using pure phase assemblage 1.	
-
--------------------------------Phase assemblage--------------------------------
-
-                                                      Moles in assemblage
-Phase               SI  log IAP  log K(T, P)   Initial       Final       Delta
-
-Fix_H+           -6.50    -6.50      0.00
-	 NaOH               is reactant      1.000e+001  1.000e+001  3.898e-005
-
-------------------------------Surface composition------------------------------
-
-Hfo           
-	 3.722e-005  Surface charge, eq
-	 6.651e-002  sigma, C/m**2
-	 6.921e-002  psi, V
-	-2.694e+000  -F*psi/RT
-	 6.762e-002  exp(-F*psi/RT)
-	 6.000e+002  specific area, m**2/g
-	 5.400e+001  m**2 for  9.000e-002 g
-
-
-Hfo_s         
-	 5.000e-006  moles
-	                                   Mole                     Log
-	Species               Moles    Fraction    Molality    Molality
-
-	Hfo_sOH          3.546e-006       0.709  3.546e-006      -5.450
-	Hfo_sOH2+        1.148e-006       0.230  1.148e-006      -5.940
-	Hfo_sO-          2.510e-007       0.050  2.510e-007      -6.600
-	Hfo_sOZn+        5.523e-008       0.011  5.523e-008      -7.258
-
-Hfo_w         
-	 2.000e-004  moles
-	                                   Mole                     Log
-	Species               Moles    Fraction    Molality    Molality
-
-	Hfo_wOH          1.434e-004       0.717  1.434e-004      -3.843
-	Hfo_wOH2+        4.642e-005       0.232  4.642e-005      -4.333
-	Hfo_wO-          1.015e-005       0.051  1.015e-005      -4.993
-	Hfo_wOZn+        2.339e-009       0.000  2.339e-009      -8.631
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	N                1.000e-001  1.000e-001
-	Na               9.996e-002  9.996e-002
-	Zn               4.243e-008  4.243e-008
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   6.500      Charge balance
-                                       pe  =  13.380      Adjusted to redox equilibrium
-       Specific Conductance (uS/cm, 25 oC) = 10339
-                          Density (g/cm3)  =   1.00265
-                               Volume (L)  =   1.00584
-                        Activity of water  =   0.997
-                           Ionic strength  =  9.998e-002
-                       Mass of water (kg)  =  1.000e+000
-                 Total alkalinity (eq/kg)  = -3.412e-007
-                    Total carbon (mol/kg)  =  0.000e+000
-                       Total CO2 (mol/kg)  =  0.000e+000
-                      Temperature (deg C)  =  25.00
-                  Electrical balance (eq)  = -3.722e-005
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.02
-                               Iterations  =  21
-                                  Total H  = 1.110124e+002
-                                  Total O  = 5.580618e+001
-
-----------------------------Distribution of species----------------------------
-
-                                               Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
-
-   H+             3.831e-007  3.162e-007    -6.417    -6.500    -0.083      0.00
-   OH-            4.188e-008  3.190e-008    -7.378    -7.496    -0.118     -3.73
-   H2O            5.551e+001  9.966e-001     1.744    -0.001     0.000     18.07
-H(0)         0.000e+000
-   H2             0.000e+000  0.000e+000   -42.920   -42.910     0.010     28.61
-N(-3)        0.000e+000
-   NH4+           0.000e+000  0.000e+000   -53.955   -54.084    -0.128     18.17
-   NH3            0.000e+000  0.000e+000   -56.838   -56.828     0.010     24.46
-N(0)         2.145e-007
-   N2             1.073e-007  1.098e-007    -6.970    -6.960     0.010     29.29
-N(3)         6.471e-013
-   NO2-           6.471e-013  4.876e-013   -12.189   -12.312    -0.123     25.24
-N(5)         1.000e-001
-   NO3-           1.000e-001  7.534e-002    -1.000    -1.123    -0.123     29.81
-Na           9.996e-002
-   Na+            9.996e-002  7.848e-002    -1.000    -1.105    -0.105     -1.09
-   NaOH           2.446e-019  2.503e-019   -18.611   -18.601     0.010     (0)  
-O(0)         5.359e-007
-   O2             2.679e-007  2.742e-007    -6.572    -6.562     0.010     30.40
-Zn           4.243e-008
-   Zn+2           4.236e-008  1.594e-008    -7.373    -7.798    -0.425    -23.59
-   ZnOH+          7.049e-011  5.507e-011   -10.152   -10.259    -0.107     (0)  
-   Zn(OH)2        1.947e-012  1.993e-012   -11.711   -11.701     0.010     (0)  
-   Zn(OH)3-       2.542e-017  1.986e-017   -16.595   -16.702    -0.107     (0)  
-   Zn(OH)4-2      2.663e-023  9.919e-024   -22.575   -23.004    -0.429     (0)  
-
-------------------------------Saturation indices-------------------------------
-
-	Phase               SI   log IAP   log K(298 K,   1 atm)
-
-	Fix_H+           -6.50     -6.50    0.00  H+
-	H2(g)           -39.81    -42.91   -3.10  H2
-	H2O(g)           -1.50     -0.00    1.50  H2O
-	N2(g)            -3.78     -6.96   -3.18  N2
-	NH3(g)          -58.62    -56.83    1.80  NH3
-	O2(g)            -3.67     -6.56   -2.89  O2
-	Zn(OH)2(e)       -6.30      5.20   11.50  Zn(OH)2
-
-
-------------------
-End of simulation.
-------------------
-
--------------------------------------
-Reading input data for simulation 12.
--------------------------------------
-
-	USE solution 1
-	 USE surface 1
-	EQUILIBRIUM_PHASES 1
-	   Fix_H+ -6.7500e+000 NaOH 10.0
-	END
------------------------------------------
-Beginning of batch-reaction calculations.
------------------------------------------
-
-Reaction step 1.
-
-Using solution 1.	
-Using surface 1.	
-Using pure phase assemblage 1.	
-
--------------------------------Phase assemblage--------------------------------
-
-                                                      Moles in assemblage
-Phase               SI  log IAP  log K(T, P)   Initial       Final       Delta
-
-Fix_H+           -6.75    -6.75      0.00
-	 NaOH               is reactant      1.000e+001  1.000e+001  3.058e-005
-
-------------------------------Surface composition------------------------------
-
-Hfo           
-	 2.911e-005  Surface charge, eq
-	 5.203e-002  sigma, C/m**2
-	 5.854e-002  psi, V
-	-2.279e+000  -F*psi/RT
-	 1.024e-001  exp(-F*psi/RT)
-	 6.000e+002  specific area, m**2/g
-	 5.400e+001  m**2 for  9.000e-002 g
-
-
-Hfo_s         
-	 5.000e-006  moles
-	                                   Mole                     Log
-	Species               Moles    Fraction    Molality    Molality
-
-	Hfo_sOH          3.624e-006       0.725  3.624e-006      -5.441
-	Hfo_sOH2+        9.990e-007       0.200  9.990e-007      -6.000
-	Hfo_sO-          3.012e-007       0.060  3.012e-007      -6.521
-	Hfo_sOZn+        7.564e-008       0.015  7.564e-008      -7.121
-
-Hfo_w         
-	 2.000e-004  moles
-	                                   Mole                     Log
-	Species               Moles    Fraction    Molality    Molality
-
-	Hfo_wOH          1.472e-004       0.736  1.472e-004      -3.832
-	Hfo_wOH2+        4.057e-005       0.203  4.057e-005      -4.392
-	Hfo_wO-          1.223e-005       0.061  1.223e-005      -4.912
-	Hfo_wOZn+        3.217e-009       0.000  3.217e-009      -8.493
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	N                1.000e-001  1.000e-001
-	Na               9.997e-002  9.997e-002
-	Zn               2.114e-008  2.114e-008
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   6.750      Charge balance
-                                       pe  =  13.094      Adjusted to redox equilibrium
-       Specific Conductance (uS/cm, 25 oC) = 10340
-                          Density (g/cm3)  =   1.00265
-                               Volume (L)  =   1.00584
-                        Activity of water  =   0.997
-                           Ionic strength  =  9.999e-002
-                       Mass of water (kg)  =  1.000e+000
-                 Total alkalinity (eq/kg)  = -1.409e-007
-                    Total carbon (mol/kg)  =  0.000e+000
-                       Total CO2 (mol/kg)  =  0.000e+000
-                      Temperature (deg C)  =  25.00
-                  Electrical balance (eq)  = -2.911e-005
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.01
-                               Iterations  =  21
-                                  Total H  = 1.110124e+002
-                                  Total O  = 5.580619e+001
-
-----------------------------Distribution of species----------------------------
-
-                                               Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
-
-   H+             2.155e-007  1.778e-007    -6.667    -6.750    -0.083      0.00
-   OH-            7.448e-008  5.672e-008    -7.128    -7.246    -0.118     -3.73
-   H2O            5.551e+001  9.966e-001     1.744    -0.001     0.000     18.07
-H(0)         0.000e+000
-   H2             0.000e+000  0.000e+000   -42.849   -42.839     0.010     28.61
-N(-3)        0.000e+000
-   NH4+           0.000e+000  0.000e+000   -54.169   -54.297    -0.128     18.17
-   NH3            0.000e+000  0.000e+000   -56.802   -56.792     0.010     24.46
-N(0)         1.546e-007
-   N2             7.728e-008  7.908e-008    -7.112    -7.102     0.010     29.29
-N(3)         7.630e-013
-   NO2-           7.630e-013  5.748e-013   -12.117   -12.240    -0.123     25.24
-N(5)         1.000e-001
-   NO3-           1.000e-001  7.534e-002    -1.000    -1.123    -0.123     29.81
-Na           9.997e-002
-   Na+            9.997e-002  7.849e-002    -1.000    -1.105    -0.105     -1.09
-   NaOH           4.351e-019  4.452e-019   -18.361   -18.351     0.010     (0)  
-O(0)         3.855e-007
-   O2             1.927e-007  1.972e-007    -6.715    -6.705     0.010     30.40
-Zn           2.114e-008
-   Zn+2           2.108e-008  7.929e-009    -7.676    -8.101    -0.425    -23.59
-   ZnOH+          6.237e-011  4.872e-011   -10.205   -10.312    -0.107     (0)  
-   Zn(OH)2        3.064e-012  3.135e-012   -11.514   -11.504     0.010     (0)  
-   Zn(OH)3-       7.112e-017  5.556e-017   -16.148   -16.255    -0.107     (0)  
-   Zn(OH)4-2      1.325e-022  4.935e-023   -21.878   -22.307    -0.429     (0)  
-
-------------------------------Saturation indices-------------------------------
-
-	Phase               SI   log IAP   log K(298 K,   1 atm)
-
-	Fix_H+           -6.75     -6.75    0.00  H+
-	H2(g)           -39.74    -42.84   -3.10  H2
-	H2O(g)           -1.50     -0.00    1.50  H2O
-	N2(g)            -3.93     -7.10   -3.18  N2
-	NH3(g)          -58.59    -56.79    1.80  NH3
-	O2(g)            -3.81     -6.71   -2.89  O2
-	Zn(OH)2(e)       -6.10      5.40   11.50  Zn(OH)2
-
-
-------------------
-End of simulation.
-------------------
-
--------------------------------------
-Reading input data for simulation 13.
--------------------------------------
-
-	USE solution 1
-	 USE surface 1
-	EQUILIBRIUM_PHASES 1
-	   Fix_H+           -7 NaOH 10.0
-	END
------------------------------------------
-Beginning of batch-reaction calculations.
------------------------------------------
-
-Reaction step 1.
-
-Using solution 1.	
-Using surface 1.	
-Using pure phase assemblage 1.	
-
--------------------------------Phase assemblage--------------------------------
-
-                                                      Moles in assemblage
-Phase               SI  log IAP  log K(T, P)   Initial       Final       Delta
-
-Fix_H+           -7.00    -7.00      0.00
-	 NaOH               is reactant      1.000e+001  1.000e+001  2.326e-005
-
-------------------------------Surface composition------------------------------
-
-Hfo           
-	 2.201e-005  Surface charge, eq
-	 3.934e-002  sigma, C/m**2
-	 4.745e-002  psi, V
-	-1.847e+000  -F*psi/RT
-	 1.577e-001  exp(-F*psi/RT)
-	 6.000e+002  specific area, m**2/g
-	 5.400e+001  m**2 for  9.000e-002 g
-
-
-Hfo_s         
-	 5.000e-006  moles
-	                                   Mole                     Log
-	Species               Moles    Fraction    Molality    Molality
-
-	Hfo_sOH          3.681e-006       0.736  3.681e-006      -5.434
-	Hfo_sOH2+        8.787e-007       0.176  8.787e-007      -6.056
-	Hfo_sO-          3.532e-007       0.071  3.532e-007      -6.452
-	Hfo_sOZn+        8.746e-008       0.017  8.746e-008      -7.058
-
-Hfo_w         
-	 2.000e-004  moles
-	                                   Mole                     Log
-	Species               Moles    Fraction    Molality    Molality
-
-	Hfo_wOH          1.498e-004       0.749  1.498e-004      -3.824
-	Hfo_wOH2+        3.577e-005       0.179  3.577e-005      -4.446
-	Hfo_wO-          1.438e-005       0.072  1.438e-005      -4.842
-	Hfo_wOZn+        3.728e-009       0.000  3.728e-009      -8.428
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	N                1.000e-001  1.000e-001
-	Na               9.998e-002  9.998e-002
-	Zn               8.811e-009  8.811e-009
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   7.000      Charge balance
-                                       pe  =  12.809      Adjusted to redox equilibrium
-       Specific Conductance (uS/cm, 25 oC) = 10340
-                          Density (g/cm3)  =   1.00265
-                               Volume (L)  =   1.00584
-                        Activity of water  =   0.997
-                           Ionic strength  =  9.999e-002
-                       Mass of water (kg)  =  1.000e+000
-                 Total alkalinity (eq/kg)  =  1.134e-008
-                    Total carbon (mol/kg)  =  0.000e+000
-                       Total CO2 (mol/kg)  =  0.000e+000
-                      Temperature (deg C)  =  25.00
-                  Electrical balance (eq)  = -2.201e-005
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.01
-                               Iterations  =  10
-                                  Total H  = 1.110124e+002
-                                  Total O  = 5.580619e+001
-
-----------------------------Distribution of species----------------------------
-
-                                               Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
-
-   OH-            1.324e-007  1.009e-007    -6.878    -6.996    -0.118     -3.73
-   H+             1.212e-007  1.000e-007    -6.917    -7.000    -0.083      0.00
-   H2O            5.551e+001  9.966e-001     1.744    -0.001     0.000     18.07
-H(0)         0.000e+000
-   H2             0.000e+000  0.000e+000   -42.778   -42.768     0.010     28.61
-N(-3)        0.000e+000
-   NH4+           0.000e+000  0.000e+000   -54.384   -54.512    -0.128     18.17
-   NH3            0.000e+000  0.000e+000   -56.767   -56.757     0.010     24.46
-N(0)         1.111e-007
-   N2             5.553e-008  5.682e-008    -7.256    -7.246     0.010     29.29
-N(3)         8.991e-013
-   NO2-           8.991e-013  6.774e-013   -12.046   -12.169    -0.123     25.24
-N(5)         1.000e-001
-   NO3-           1.000e-001  7.534e-002    -1.000    -1.123    -0.123     29.81
-Na           9.998e-002
-   Na+            9.998e-002  7.849e-002    -1.000    -1.105    -0.105     -1.09
-   NaOH           7.738e-019  7.918e-019   -18.111   -18.101     0.010     (0)  
-O(0)         2.776e-007
-   O2             1.388e-007  1.420e-007    -6.858    -6.848     0.010     30.40
-Zn           8.811e-009
-   Zn+2           8.761e-009  3.296e-009    -8.057    -8.482    -0.425    -23.59
-   ZnOH+          4.610e-011  3.601e-011   -10.336   -10.444    -0.107     (0)  
-   Zn(OH)2        4.027e-012  4.121e-012   -11.395   -11.385     0.010     (0)  
-   Zn(OH)3-       1.662e-016  1.299e-016   -15.779   -15.886    -0.107     (0)  
-   Zn(OH)4-2      5.508e-022  2.051e-022   -21.259   -21.688    -0.429     (0)  
-
-------------------------------Saturation indices-------------------------------
-
-	Phase               SI   log IAP   log K(298 K,   1 atm)
-
-	Fix_H+           -7.00     -7.00    0.00  H+
-	H2(g)           -39.67    -42.77   -3.10  H2
-	H2O(g)           -1.50     -0.00    1.50  H2O
-	N2(g)            -4.07     -7.25   -3.18  N2
-	NH3(g)          -58.55    -56.76    1.80  NH3
-	O2(g)            -3.96     -6.85   -2.89  O2
-	Zn(OH)2(e)       -5.99      5.51   11.50  Zn(OH)2
-
-
-------------------
-End of simulation.
-------------------
-
--------------------------------------
-Reading input data for simulation 14.
--------------------------------------
-
-	USE solution 1
-	 USE surface 1
-	EQUILIBRIUM_PHASES 1
-	   Fix_H+ -7.2500e+000 NaOH 10.0
-	END
------------------------------------------
-Beginning of batch-reaction calculations.
------------------------------------------
-
-Reaction step 1.
-
-Using solution 1.	
-Using surface 1.	
-Using pure phase assemblage 1.	
-
--------------------------------Phase assemblage--------------------------------
-
-                                                      Moles in assemblage
-Phase               SI  log IAP  log K(T, P)   Initial       Final       Delta
-
-Fix_H+           -7.25    -7.25      0.00
-	 NaOH               is reactant      1.000e+001  1.000e+001  1.679e-005
-
-------------------------------Surface composition------------------------------
-
-Hfo           
-	 1.575e-005  Surface charge, eq
-	 2.814e-002  sigma, C/m**2
-	 3.597e-002  psi, V
-	-1.400e+000  -F*psi/RT
-	 2.466e-001  exp(-F*psi/RT)
-	 6.000e+002  specific area, m**2/g
-	 5.400e+001  m**2 for  9.000e-002 g
-
-
-Hfo_s         
-	 5.000e-006  moles
-	                                   Mole                     Log
-	Species               Moles    Fraction    Molality    Molality
-
-	Hfo_sOH          3.720e-006       0.744  3.720e-006      -5.429
-	Hfo_sOH2+        7.809e-007       0.156  7.809e-007      -6.107
-	Hfo_sO-          4.060e-007       0.081  4.060e-007      -6.391
-	Hfo_sOZn+        9.270e-008       0.019  9.270e-008      -7.033
-
-Hfo_w         
-	 2.000e-004  moles
-	                                   Mole                     Log
-	Species               Moles    Fraction    Molality    Molality
-
-	Hfo_wOH          1.516e-004       0.758  1.516e-004      -3.819
-	Hfo_wOH2+        3.183e-005       0.159  3.183e-005      -4.497
-	Hfo_wO-          1.655e-005       0.083  1.655e-005      -4.781
-	Hfo_wOZn+        3.956e-009       0.000  3.956e-009      -8.403
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	N                1.000e-001  1.000e-001
-	Na               9.998e-002  9.998e-002
-	Zn               3.340e-009  3.340e-009
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   7.250      Charge balance
-                                       pe  =  12.523      Adjusted to redox equilibrium
-       Specific Conductance (uS/cm, 25 oC) = 10340
-                          Density (g/cm3)  =   1.00265
-                               Volume (L)  =   1.00584
-                        Activity of water  =   0.997
-                           Ionic strength  =  9.999e-002
-                       Mass of water (kg)  =  1.000e+000
-                 Total alkalinity (eq/kg)  =  1.674e-007
-                    Total carbon (mol/kg)  =  0.000e+000
-                       Total CO2 (mol/kg)  =  0.000e+000
-                      Temperature (deg C)  =  25.00
-                  Electrical balance (eq)  = -1.575e-005
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.01
-                               Iterations  =  10
-                                  Total H  = 1.110124e+002
-                                  Total O  = 5.580620e+001
-
-----------------------------Distribution of species----------------------------
-
-                                               Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
-
-   OH-            2.355e-007  1.794e-007    -6.628    -6.746    -0.118     -3.73
-   H+             6.813e-008  5.623e-008    -7.167    -7.250    -0.083      0.00
-   H2O            5.551e+001  9.966e-001     1.744    -0.001     0.000     18.07
-H(0)         0.000e+000
-   H2             0.000e+000  0.000e+000   -42.706   -42.696     0.010     28.61
-N(-3)        0.000e+000
-   NH4+           0.000e+000  0.000e+000   -54.598   -54.726    -0.128     18.17
-   NH3            0.000e+000  0.000e+000   -56.731   -56.721     0.010     24.46
-N(0)         7.997e-008
-   N2             3.998e-008  4.091e-008    -7.398    -7.388     0.010     29.29
-N(3)         1.060e-012
-   NO2-           1.060e-012  7.986e-013   -11.975   -12.098    -0.123     25.24
-N(5)         1.000e-001
-   NO3-           1.000e-001  7.534e-002    -1.000    -1.123    -0.123     29.81
-Na           9.998e-002
-   Na+            9.998e-002  7.850e-002    -1.000    -1.105    -0.105     -1.09
-   NaOH           1.376e-018  1.408e-018   -17.861   -17.851     0.010     (0)  
-O(0)         1.998e-007
-   O2             9.988e-008  1.022e-007    -7.001    -6.991     0.010     30.40
-Zn           3.340e-009
-   Zn+2           3.304e-009  1.243e-009    -8.481    -8.905    -0.425    -23.59
-   ZnOH+          3.092e-011  2.416e-011   -10.510   -10.617    -0.107     (0)  
-   Zn(OH)2        4.803e-012  4.915e-012   -11.318   -11.308     0.010     (0)  
-   Zn(OH)3-       3.526e-016  2.755e-016   -15.453   -15.560    -0.107     (0)  
-   Zn(OH)4-2      2.077e-021  7.737e-022   -20.682   -21.111    -0.429     (0)  
-
-------------------------------Saturation indices-------------------------------
-
-	Phase               SI   log IAP   log K(298 K,   1 atm)
-
-	Fix_H+           -7.25     -7.25    0.00  H+
-	H2(g)           -39.60    -42.70   -3.10  H2
-	H2O(g)           -1.50     -0.00    1.50  H2O
-	N2(g)            -4.21     -7.39   -3.18  N2
-	NH3(g)          -58.52    -56.72    1.80  NH3
-	O2(g)            -4.10     -6.99   -2.89  O2
-	Zn(OH)2(e)       -5.91      5.59   11.50  Zn(OH)2
-
-
-------------------
-End of simulation.
-------------------
-
--------------------------------------
-Reading input data for simulation 15.
--------------------------------------
-
-	USE solution 1
-	 USE surface 1
-	EQUILIBRIUM_PHASES 1
-	   Fix_H+ -7.5000e+000 NaOH 10.0
-	END
------------------------------------------
-Beginning of batch-reaction calculations.
------------------------------------------
-
-Reaction step 1.
-
-Using solution 1.	
-Using surface 1.	
-Using pure phase assemblage 1.	
-
--------------------------------Phase assemblage--------------------------------
-
-                                                      Moles in assemblage
-Phase               SI  log IAP  log K(T, P)   Initial       Final       Delta
-
-Fix_H+           -7.50    -7.50      0.00
-	 NaOH               is reactant      1.000e+001  1.000e+001  1.094e-005
-
-------------------------------Surface composition------------------------------
-
-Hfo           
-	 1.013e-005  Surface charge, eq
-	 1.811e-002  sigma, C/m**2
-	 2.418e-002  psi, V
-	-9.410e-001  -F*psi/RT
-	 3.902e-001  exp(-F*psi/RT)
-	 6.000e+002  specific area, m**2/g
-	 5.400e+001  m**2 for  9.000e-002 g
-
-
-Hfo_s         
-	 5.000e-006  moles
-	                                   Mole                     Log
-	Species               Moles    Fraction    Molality    Molality
-
-	Hfo_sOH          3.746e-006       0.749  3.746e-006      -5.426
-	Hfo_sOH2+        6.997e-007       0.140  6.997e-007      -6.155
-	Hfo_sO-          4.595e-007       0.092  4.595e-007      -6.338
-	Hfo_sOZn+        9.474e-008       0.019  9.474e-008      -7.023
-
-Hfo_w         
-	 2.000e-004  moles
-	                                   Mole                     Log
-	Species               Moles    Fraction    Molality    Molality
-
-	Hfo_wOH          1.527e-004       0.764  1.527e-004      -3.816
-	Hfo_wOH2+        2.853e-005       0.143  2.853e-005      -4.545
-	Hfo_wO-          1.873e-005       0.094  1.873e-005      -4.727
-	Hfo_wOZn+        4.045e-009       0.000  4.045e-009      -8.393
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	N                1.000e-001  1.000e-001
-	Na               9.999e-002  9.999e-002
-	Zn               1.217e-009  1.217e-009
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   7.500      Charge balance
-                                       pe  =  12.237      Adjusted to redox equilibrium
-       Specific Conductance (uS/cm, 25 oC) = 10341
-                          Density (g/cm3)  =   1.00265
-                               Volume (L)  =   1.00584
-                        Activity of water  =   0.997
-                           Ionic strength  =  1.000e-001
-                       Mass of water (kg)  =  1.000e+000
-                 Total alkalinity (eq/kg)  =  3.806e-007
-                    Total carbon (mol/kg)  =  0.000e+000
-                       Total CO2 (mol/kg)  =  0.000e+000
-                      Temperature (deg C)  =  25.00
-                  Electrical balance (eq)  = -1.013e-005
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.01
-                               Iterations  =  10
-                                  Total H  = 1.110124e+002
-                                  Total O  = 5.580621e+001
-
-----------------------------Distribution of species----------------------------
-
-                                               Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
-
-   OH-            4.188e-007  3.190e-007    -6.378    -6.496    -0.118     -3.73
-   H+             3.831e-008  3.162e-008    -7.417    -7.500    -0.083      0.00
-   H2O            5.551e+001  9.966e-001     1.744    -0.001     0.000     18.07
-H(0)         0.000e+000
-   H2             0.000e+000  0.000e+000   -42.635   -42.625     0.010     28.61
-N(-3)        0.000e+000
-   NH4+           0.000e+000  0.000e+000   -54.813   -54.941    -0.128     18.17
-   NH3            0.000e+000  0.000e+000   -56.695   -56.685     0.010     24.46
-N(0)         5.753e-008
-   N2             2.876e-008  2.943e-008    -7.541    -7.531     0.010     29.29
-N(3)         1.249e-012
-   NO2-           1.249e-012  9.412e-013   -11.903   -12.026    -0.123     25.24
-N(5)         1.000e-001
-   NO3-           1.000e-001  7.534e-002    -1.000    -1.123    -0.123     29.81
-Na           9.999e-002
-   Na+            9.999e-002  7.850e-002    -1.000    -1.105    -0.105     -1.09
-   NaOH           2.447e-018  2.504e-018   -17.611   -17.601     0.010     (0)  
-O(0)         1.438e-007
-   O2             7.189e-008  7.357e-008    -7.143    -7.133     0.010     30.40
-Zn           1.217e-009
-   Zn+2           1.192e-009  4.484e-010    -8.924    -9.348    -0.425    -23.59
-   ZnOH+          1.983e-011  1.549e-011   -10.703   -10.810    -0.107     (0)  
-   Zn(OH)2        5.479e-012  5.606e-012   -11.261   -11.251     0.010     (0)  
-   Zn(OH)3-       7.152e-016  5.587e-016   -15.146   -15.253    -0.107     (0)  
-   Zn(OH)4-2      7.493e-021  2.791e-021   -20.125   -20.554    -0.429     (0)  
-
-------------------------------Saturation indices-------------------------------
-
-	Phase               SI   log IAP   log K(298 K,   1 atm)
-
-	Fix_H+           -7.50     -7.50    0.00  H+
-	H2(g)           -39.52    -42.62   -3.10  H2
-	H2O(g)           -1.50     -0.00    1.50  H2O
-	N2(g)            -4.36     -7.53   -3.18  N2
-	NH3(g)          -58.48    -56.69    1.80  NH3
-	O2(g)            -4.24     -7.13   -2.89  O2
-	Zn(OH)2(e)       -5.85      5.65   11.50  Zn(OH)2
-
-
-------------------
-End of simulation.
-------------------
-
--------------------------------------
-Reading input data for simulation 16.
--------------------------------------
-
-	USE solution 1
-	 USE surface 1
-	EQUILIBRIUM_PHASES 1
-	   Fix_H+ -7.7500e+000 NaOH 10.0
-	END
------------------------------------------
-Beginning of batch-reaction calculations.
------------------------------------------
-
-Reaction step 1.
-
-Using solution 1.	
-Using surface 1.	
-Using pure phase assemblage 1.	
-
--------------------------------Phase assemblage--------------------------------
-
-                                                      Moles in assemblage
-Phase               SI  log IAP  log K(T, P)   Initial       Final       Delta
-
-Fix_H+           -7.75    -7.75      0.00
-	 NaOH               is reactant      1.000e+001  1.000e+001  5.407e-006
-
-------------------------------Surface composition------------------------------
-
-Hfo           
-	 4.962e-006  Surface charge, eq
-	 8.867e-003  sigma, C/m**2
-	 1.217e-002  psi, V
-	-4.736e-001  -F*psi/RT
-	 6.228e-001  exp(-F*psi/RT)
-	 6.000e+002  specific area, m**2/g
-	 5.400e+001  m**2 for  9.000e-002 g
-
-
-Hfo_s         
-	 5.000e-006  moles
-	                                   Mole                     Log
-	Species               Moles    Fraction    Molality    Molality
-
-	Hfo_sOH          3.760e-006       0.752  3.760e-006      -5.425
-	Hfo_sOH2+        6.303e-007       0.126  6.303e-007      -6.200
-	Hfo_sO-          5.139e-007       0.103  5.139e-007      -6.289
-	Hfo_sOZn+        9.548e-008       0.019  9.548e-008      -7.020
-
-Hfo_w         
-	 2.000e-004  moles
-	                                   Mole                     Log
-	Species               Moles    Fraction    Molality    Molality
-
-	Hfo_wOH          1.533e-004       0.767  1.533e-004      -3.814
-	Hfo_wOH2+        2.570e-005       0.129  2.570e-005      -4.590
-	Hfo_wO-          2.096e-005       0.105  2.096e-005      -4.679
-	Hfo_wOZn+        4.077e-009       0.000  4.077e-009      -8.390
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	N                1.000e-001  1.000e-001
-	Na               1.000e-001  1.000e-001
-	Zn               4.403e-010  4.403e-010
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   7.750      Charge balance
-                                       pe  =  11.952      Adjusted to redox equilibrium
-       Specific Conductance (uS/cm, 25 oC) = 10341
-                          Density (g/cm3)  =   1.00265
-                               Volume (L)  =   1.00584
-                        Activity of water  =   0.997
-                           Ionic strength  =  1.000e-001
-                       Mass of water (kg)  =  1.000e+000
-                 Total alkalinity (eq/kg)  =  7.233e-007
-                    Total carbon (mol/kg)  =  0.000e+000
-                       Total CO2 (mol/kg)  =  0.000e+000
-                      Temperature (deg C)  =  25.00
-                  Electrical balance (eq)  = -4.962e-006
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  11
-                                  Total H  = 1.110124e+002
-                                  Total O  = 5.580621e+001
-
-----------------------------Distribution of species----------------------------
-
-                                               Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
-
-   OH-            7.448e-007  5.672e-007    -6.128    -6.246    -0.118     -3.73
-   H+             2.155e-008  1.778e-008    -7.667    -7.750    -0.083      0.00
-   H2O            5.551e+001  9.966e-001     1.744    -0.001     0.000     18.07
-H(0)         0.000e+000
-   H2             0.000e+000  0.000e+000   -42.563   -42.553     0.010     28.61
-N(-3)        0.000e+000
-   NH4+           0.000e+000  0.000e+000   -55.027   -55.155    -0.128     18.17
-   NH3            0.000e+000  0.000e+000   -56.659   -56.649     0.010     24.46
-N(0)         4.139e-008
-   N2             2.070e-008  2.118e-008    -7.684    -7.674     0.010     29.29
-N(3)         1.473e-012
-   NO2-           1.473e-012  1.109e-012   -11.832   -11.955    -0.123     25.24
-N(5)         1.000e-001
-   NO3-           1.000e-001  7.534e-002    -1.000    -1.123    -0.123     29.81
-Na           1.000e-001
-   Na+            1.000e-001  7.851e-002    -1.000    -1.105    -0.105     -1.09
-   NaOH           4.352e-018  4.453e-018   -17.361   -17.351     0.010     (0)  
-O(0)         1.035e-007
-   O2             5.174e-008  5.295e-008    -7.286    -7.276     0.010     30.40
-Zn           4.403e-010
-   Zn+2           4.217e-010  1.586e-010    -9.375    -9.800    -0.425    -23.59
-   ZnOH+          1.248e-011  9.748e-012   -10.904   -11.011    -0.107     (0)  
-   Zn(OH)2        6.129e-012  6.272e-012   -11.213   -11.203     0.010     (0)  
-   Zn(OH)3-       1.423e-015  1.112e-015   -14.847   -14.954    -0.107     (0)  
-   Zn(OH)4-2      2.651e-020  9.873e-021   -19.577   -20.006    -0.429     (0)  
-
-------------------------------Saturation indices-------------------------------
-
-	Phase               SI   log IAP   log K(298 K,   1 atm)
-
-	Fix_H+           -7.75     -7.75    0.00  H+
-	H2(g)           -39.45    -42.55   -3.10  H2
-	H2O(g)           -1.50     -0.00    1.50  H2O
-	N2(g)            -4.50     -7.67   -3.18  N2
-	NH3(g)          -58.45    -56.65    1.80  NH3
-	O2(g)            -4.38     -7.28   -2.89  O2
-	Zn(OH)2(e)       -5.80      5.70   11.50  Zn(OH)2
-
-
-------------------
-End of simulation.
-------------------
-
--------------------------------------
-Reading input data for simulation 17.
--------------------------------------
-
-	USE solution 1
-	 USE surface 1
-	EQUILIBRIUM_PHASES 1
-	   Fix_H+           -8 NaOH 10.0
-	END
------------------------------------------
-Beginning of batch-reaction calculations.
------------------------------------------
-
-Reaction step 1.
-
-Using solution 1.	
-Using surface 1.	
-Using pure phase assemblage 1.	
-
--------------------------------Phase assemblage--------------------------------
-
-                                                      Moles in assemblage
-Phase               SI  log IAP  log K(T, P)   Initial       Final       Delta
-
-Fix_H+           -8.00    -8.00      0.00
-	 NaOH               is reactant      1.000e+001  1.000e+001 -1.389e-007
-
-------------------------------Surface composition------------------------------
-
-Hfo           
-	 1.787e-008  Surface charge, eq
-	 3.193e-005  sigma, C/m**2
-	 4.423e-005  psi, V
-	-1.722e-003  -F*psi/RT
-	 9.983e-001  exp(-F*psi/RT)
-	 6.000e+002  specific area, m**2/g
-	 5.400e+001  m**2 for  9.000e-002 g
-
-
-Hfo_s         
-	 5.000e-006  moles
-	                                   Mole                     Log
-	Species               Moles    Fraction    Molality    Molality
-
-	Hfo_sOH          3.765e-006       0.753  3.765e-006      -5.424
-	Hfo_sO-          5.708e-007       0.114  5.708e-007      -6.244
-	Hfo_sOH2+        5.688e-007       0.114  5.688e-007      -6.245
-	Hfo_sOZn+        9.575e-008       0.019  9.575e-008      -7.019
-
-Hfo_w         
-	 2.000e-004  moles
-	                                   Mole                     Log
-	Species               Moles    Fraction    Molality    Molality
-
-	Hfo_wOH          1.535e-004       0.768  1.535e-004      -3.814
-	Hfo_wO-          2.328e-005       0.116  2.328e-005      -4.633
-	Hfo_wOH2+        2.320e-005       0.116  2.320e-005      -4.635
-	Hfo_wOZn+        4.089e-009       0.000  4.089e-009      -8.388
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	N                1.000e-001  1.000e-001
-	Na               1.000e-001  1.000e-001
-	Zn               1.628e-010  1.628e-010
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   8.000      Charge balance
-                                       pe  =  11.666      Adjusted to redox equilibrium
-       Specific Conductance (uS/cm, 25 oC) = 10341
-                          Density (g/cm3)  =   1.00265
-                               Volume (L)  =   1.00584
-                        Activity of water  =   0.997
-                           Ionic strength  =  1.000e-001
-                       Mass of water (kg)  =  1.000e+000
-                 Total alkalinity (eq/kg)  =  1.312e-006
-                    Total carbon (mol/kg)  =  0.000e+000
-                       Total CO2 (mol/kg)  =  0.000e+000
-                      Temperature (deg C)  =  25.00
-                  Electrical balance (eq)  = -1.787e-008
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  11
-                                  Total H  = 1.110124e+002
-                                  Total O  = 5.580622e+001
-
-----------------------------Distribution of species----------------------------
-
-                                               Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
-
-   OH-            1.324e-006  1.009e-006    -5.878    -5.996    -0.118     -3.73
-   H+             1.212e-008  1.000e-008    -7.917    -8.000    -0.083      0.00
-   H2O            5.551e+001  9.966e-001     1.744    -0.001     0.000     18.07
-H(0)         0.000e+000
-   H2             0.000e+000  0.000e+000   -42.492   -42.482     0.010     28.61
-N(-3)        0.000e+000
-   NH4+           0.000e+000  0.000e+000   -55.241   -55.369    -0.128     18.17
-   NH3            0.000e+000  0.000e+000   -56.624   -56.614     0.010     24.46
-N(0)         2.979e-008
-   N2             1.490e-008  1.524e-008    -7.827    -7.817     0.010     29.29
-N(3)         1.736e-012
-   NO2-           1.736e-012  1.308e-012   -11.760   -11.883    -0.123     25.24
-N(5)         1.000e-001
-   NO3-           1.000e-001  7.534e-002    -1.000    -1.123    -0.123     29.81
-Na           1.000e-001
-   Na+            1.000e-001  7.851e-002    -1.000    -1.105    -0.105     -1.09
-   NaOH           7.739e-018  7.920e-018   -17.111   -17.101     0.010     (0)  
-O(0)         7.448e-008
-   O2             3.724e-008  3.811e-008    -7.429    -7.419     0.010     30.40
-Zn           1.628e-010
-   Zn+2           1.482e-010  5.574e-011    -9.829   -10.254    -0.425    -23.59
-   ZnOH+          7.797e-012  6.091e-012   -11.108   -11.215    -0.107     (0)  
-   Zn(OH)2        6.811e-012  6.969e-012   -11.167   -11.157     0.010     (0)  
-   Zn(OH)3-       2.812e-015  2.196e-015   -14.551   -14.658    -0.107     (0)  
-   Zn(OH)4-2      9.315e-020  3.469e-020   -19.031   -19.460    -0.429     (0)  
-
-------------------------------Saturation indices-------------------------------
-
-	Phase               SI   log IAP   log K(298 K,   1 atm)
-
-	Fix_H+           -8.00     -8.00    0.00  H+
-	H2(g)           -39.38    -42.48   -3.10  H2
-	H2O(g)           -1.50     -0.00    1.50  H2O
-	N2(g)            -4.64     -7.82   -3.18  N2
-	NH3(g)          -58.41    -56.61    1.80  NH3
-	O2(g)            -4.53     -7.42   -2.89  O2
-	Zn(OH)2(e)       -5.76      5.74   11.50  Zn(OH)2
-
-
-------------------
-End of simulation.
-------------------
-
--------------------------------------
-Reading input data for simulation 18.
--------------------------------------
-
-	END
-------------------
-End of simulation.
-------------------
-
--------------------------------------
-Reading input data for simulation 19.
--------------------------------------
-
-	USER_GRAPH 1
-	     -detach
-	END
-------------------
-End of simulation.
-------------------
-
--------------------------------------
-Reading input data for simulation 20.
--------------------------------------
-
-	USER_GRAPH 2 Example 8
-	     -chart_title "Total Zn = 1e-4 molal"
-	     -headings pH Zn_solute Zn_weak_sites Zn_strong_sites Charge_balance
-	     -axis_titles pH "Moles per kilogram water" "Charge balance, in milliequivalents"
-	     -axis_scale x_axis 5.0 8.0 1 0.25
-	     -axis_scale y_axis 1e-8 1e-3 1 1 log
-	     -axis_scale sy_axis -0.15 0 0.03
-	  -start
-	  10 GRAPH_X -LA("H+")
-	  20 GRAPH_Y MOL("Zn+2"), MOL("Hfo_wOZn+"), MOL("Hfo_sOZn+")
-	  30 GRAPH_SY CHARGE_BALANCE * 1e3
-	  -end        
-	USE solution 2
-	 USE surface 1
-	EQUILIBRIUM_PHASES 1
-	   Fix_H+           -5 NaOH 10.0
-	END
------------------------------------------
-Beginning of batch-reaction calculations.
------------------------------------------
-
-Reaction step 1.
-
-Using solution 2.	
-Using surface 1.	
-Using pure phase assemblage 1.	
-
--------------------------------Phase assemblage--------------------------------
-
-                                                      Moles in assemblage
-Phase               SI  log IAP  log K(T, P)   Initial       Final       Delta
-
-Fix_H+           -5.00    -5.00      0.00
-	 NaOH               is reactant      1.000e+001  1.000e+001  1.399e-004
-
-------------------------------Surface composition------------------------------
-
-Hfo           
-	 1.124e-004  Surface charge, eq
-	 2.008e-001  sigma, C/m**2
-	 1.228e-001  psi, V
-	-4.780e+000  -F*psi/RT
-	 8.398e-003  exp(-F*psi/RT)
-	 6.000e+002  specific area, m**2/g
-	 5.400e+001  m**2 for  9.000e-002 g
-
-
-Hfo_s         
-	 5.000e-006  moles
-	                                   Mole                     Log
-	Species               Moles    Fraction    Molality    Molality
-
-	Hfo_sOH2+        2.612e-006       0.522  2.612e-006      -5.583
-	Hfo_sOH          2.055e-006       0.411  2.055e-006      -5.687
-	Hfo_sOZn+        2.958e-007       0.059  2.958e-007      -6.529
-	Hfo_sO-          3.704e-008       0.007  3.704e-008      -7.431
-
-Hfo_w         
-	 2.000e-004  moles
-	                                   Mole                     Log
-	Species               Moles    Fraction    Molality    Molality
-
-	Hfo_wOH2+        1.110e-004       0.555  1.110e-004      -3.954
-	Hfo_wOH          8.737e-005       0.437  8.737e-005      -4.059
-	Hfo_wO-          1.575e-006       0.008  1.575e-006      -5.803
-	Hfo_wOZn+        1.317e-008       0.000  1.317e-008      -7.881
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	N                1.000e-001  1.000e-001
-	Na               9.967e-002  9.967e-002
-	Zn               9.969e-005  9.969e-005
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   5.000      Charge balance
-                                       pe  =  15.095      Adjusted to redox equilibrium
-       Specific Conductance (uS/cm, 25 oC) = 10337
-                          Density (g/cm3)  =   1.00265
-                               Volume (L)  =   1.00583
-                        Activity of water  =   0.997
-                           Ionic strength  =  1.000e-001
-                       Mass of water (kg)  =  1.000e+000
-                 Total alkalinity (eq/kg)  = -1.211e-005
-                    Total carbon (mol/kg)  =  0.000e+000
-                       Total CO2 (mol/kg)  =  0.000e+000
-                      Temperature (deg C)  =  25.00
-                  Electrical balance (eq)  = -1.124e-004
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.06
-                               Iterations  =  21
-                                  Total H  = 1.110122e+002
-                                  Total O  = 5.580609e+001
-
-----------------------------Distribution of species----------------------------
-
-                                               Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
-
-   H+             1.212e-005  1.000e-005    -4.917    -5.000    -0.083      0.00
-   OH-            1.325e-009  1.009e-009    -8.878    -8.996    -0.118     -3.73
-   H2O            5.551e+001  9.966e-001     1.744    -0.001     0.000     18.07
-H(0)         0.000e+000
-   H2             0.000e+000  0.000e+000   -43.349   -43.339     0.010     28.61
-N(-3)        0.000e+000
-   NH4+           0.000e+000  0.000e+000   -52.670   -52.798    -0.128     18.17
-   NH3            0.000e+000  0.000e+000   -57.052   -57.042     0.010     24.46
-N(0)         1.543e-006
-   N2             7.716e-007  7.896e-007    -6.113    -6.103     0.010     29.29
-N(3)         2.412e-013
-   NO2-           2.412e-013  1.817e-013   -12.618   -12.741    -0.123     25.24
-N(5)         1.000e-001
-   NO3-           1.000e-001  7.534e-002    -1.000    -1.123    -0.123     29.81
-Na           9.967e-002
-   Na+            9.967e-002  7.825e-002    -1.001    -1.107    -0.105     -1.09
-   NaOH           7.714e-021  7.893e-021   -20.113   -20.103     0.010     (0)  
-O(0)         3.857e-006
-   O2             1.929e-006  1.974e-006    -5.715    -5.705     0.010     30.40
-Zn           9.969e-005
-   Zn+2           9.969e-005  3.749e-005    -4.001    -4.426    -0.425    -23.59
-   ZnOH+          5.245e-009  4.097e-009    -8.280    -8.388    -0.107     (0)  
-   Zn(OH)2        4.582e-012  4.688e-012   -11.339   -11.329     0.010     (0)  
-   Zn(OH)3-       1.891e-018  1.478e-018   -17.723   -17.830    -0.107     (0)  
-   Zn(OH)4-2      6.267e-026  2.334e-026   -25.203   -25.632    -0.429     (0)  
-
-------------------------------Saturation indices-------------------------------
-
-	Phase               SI   log IAP   log K(298 K,   1 atm)
-
-	Fix_H+           -5.00     -5.00    0.00  H+
-	H2(g)           -40.24    -43.34   -3.10  H2
-	H2O(g)           -1.50     -0.00    1.50  H2O
-	N2(g)            -2.93     -6.10   -3.18  N2
-	NH3(g)          -58.84    -57.04    1.80  NH3
-	O2(g)            -2.81     -5.70   -2.89  O2
-	Zn(OH)2(e)       -5.93      5.57   11.50  Zn(OH)2
-
-
-------------------
-End of simulation.
-------------------
-
--------------------------------------
-Reading input data for simulation 21.
--------------------------------------
-
-	USE solution 2
-	 USE surface 1
-	EQUILIBRIUM_PHASES 1
-	   Fix_H+ -5.2500e+000 NaOH 10.0
-	END
------------------------------------------
-Beginning of batch-reaction calculations.
------------------------------------------
-
-Reaction step 1.
-
-Using solution 2.	
-Using surface 1.	
-Using pure phase assemblage 1.	
-
--------------------------------Phase assemblage--------------------------------
-
-                                                      Moles in assemblage
-Phase               SI  log IAP  log K(T, P)   Initial       Final       Delta
-
-Fix_H+           -5.25    -5.25      0.00
-	 NaOH               is reactant      1.000e+001  1.000e+001  1.177e-004
-
-------------------------------Surface composition------------------------------
-
-Hfo           
-	 9.689e-005  Surface charge, eq
-	 1.731e-001  sigma, C/m**2
-	 1.153e-001  psi, V
-	-4.489e+000  -F*psi/RT
-	 1.123e-002  exp(-F*psi/RT)
-	 6.000e+002  specific area, m**2/g
-	 5.400e+001  m**2 for  9.000e-002 g
-
-
-Hfo_s         
-	 5.000e-006  moles
-	                                   Mole                     Log
-	Species               Moles    Fraction    Molality    Molality
-
-	Hfo_sOH          2.155e-006       0.431  2.155e-006      -5.667
-	Hfo_sOH2+        2.059e-006       0.412  2.059e-006      -5.686
-	Hfo_sOZn+        7.340e-007       0.147  7.340e-007      -6.134
-	Hfo_sO-          5.165e-008       0.010  5.166e-008      -7.287
-
-Hfo_w         
-	 2.000e-004  moles
-	                                   Mole                     Log
-	Species               Moles    Fraction    Molality    Molality
-
-	Hfo_wOH          1.010e-004       0.505  1.010e-004      -3.996
-	Hfo_wOH2+        9.653e-005       0.483  9.653e-005      -4.015
-	Hfo_wO-          2.421e-006       0.012  2.421e-006      -5.616
-	Hfo_wOZn+        3.603e-008       0.000  3.603e-008      -7.443
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	N                1.000e-001  1.000e-001
-	Na               9.970e-002  9.970e-002
-	Zn               9.923e-005  9.923e-005
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   5.250      Charge balance
-                                       pe  =  14.809      Adjusted to redox equilibrium
-       Specific Conductance (uS/cm, 25 oC) = 10337
-                          Density (g/cm3)  =   1.00265
-                               Volume (L)  =   1.00583
-                        Activity of water  =   0.997
-                           Ionic strength  =  1.000e-001
-                       Mass of water (kg)  =  1.000e+000
-                 Total alkalinity (eq/kg)  = -6.802e-006
-                    Total carbon (mol/kg)  =  0.000e+000
-                       Total CO2 (mol/kg)  =  0.000e+000
-                      Temperature (deg C)  =  25.00
-                  Electrical balance (eq)  = -9.689e-005
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.05
-                               Iterations  =  22
-                                  Total H  = 1.110122e+002
-                                  Total O  = 5.580611e+001
-
-----------------------------Distribution of species----------------------------
-
-                                               Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
-
-   H+             6.813e-006  5.623e-006    -5.167    -5.250    -0.083      0.00
-   OH-            2.355e-009  1.794e-009    -8.628    -8.746    -0.118     -3.73
-   H2O            5.551e+001  9.966e-001     1.744    -0.001     0.000     18.07
-H(0)         0.000e+000
-   H2             0.000e+000  0.000e+000   -43.278   -43.268     0.010     28.61
-N(-3)        0.000e+000
-   NH4+           0.000e+000  0.000e+000   -52.884   -53.012    -0.128     18.17
-   NH3            0.000e+000  0.000e+000   -57.017   -57.007     0.010     24.46
-N(0)         1.110e-006
-   N2             5.552e-007  5.682e-007    -6.256    -6.246     0.010     29.29
-N(3)         2.843e-013
-   NO2-           2.843e-013  2.142e-013   -12.546   -12.669    -0.123     25.24
-N(5)         1.000e-001
-   NO3-           1.000e-001  7.534e-002    -1.000    -1.123    -0.123     29.81
-Na           9.970e-002
-   Na+            9.970e-002  7.827e-002    -1.001    -1.106    -0.105     -1.09
-   NaOH           1.372e-020  1.404e-020   -19.863   -19.853     0.010     (0)  
-O(0)         2.776e-006
-   O2             1.388e-006  1.420e-006    -5.858    -5.848     0.010     30.40
-Zn           9.923e-005
-   Zn+2           9.922e-005  3.732e-005    -4.003    -4.428    -0.425    -23.59
-   ZnOH+          9.283e-009  7.252e-009    -8.032    -8.140    -0.107     (0)  
-   Zn(OH)2        1.442e-011  1.476e-011   -10.841   -10.831     0.010     (0)  
-   Zn(OH)3-       1.059e-017  8.270e-018   -16.975   -17.083    -0.107     (0)  
-   Zn(OH)4-2      6.238e-025  2.323e-025   -24.205   -24.634    -0.429     (0)  
-
-------------------------------Saturation indices-------------------------------
-
-	Phase               SI   log IAP   log K(298 K,   1 atm)
-
-	Fix_H+           -5.25     -5.25    0.00  H+
-	H2(g)           -40.17    -43.27   -3.10  H2
-	H2O(g)           -1.50     -0.00    1.50  H2O
-	N2(g)            -3.07     -6.25   -3.18  N2
-	NH3(g)          -58.80    -57.01    1.80  NH3
-	O2(g)            -2.96     -5.85   -2.89  O2
-	Zn(OH)2(e)       -5.43      6.07   11.50  Zn(OH)2
-
-
-------------------
-End of simulation.
-------------------
-
--------------------------------------
-Reading input data for simulation 22.
--------------------------------------
-
-	USE solution 2
-	 USE surface 1
-	EQUILIBRIUM_PHASES 1
-	   Fix_H+ -5.5000e+000 NaOH 10.0
-	END
------------------------------------------
-Beginning of batch-reaction calculations.
------------------------------------------
-
-Reaction step 1.
-
-Using solution 2.	
-Using surface 1.	
-Using pure phase assemblage 1.	
-
--------------------------------Phase assemblage--------------------------------
-
-                                                      Moles in assemblage
-Phase               SI  log IAP  log K(T, P)   Initial       Final       Delta
-
-Fix_H+           -5.50    -5.50      0.00
-	 NaOH               is reactant      1.000e+001  1.000e+001  9.831e-005
-
-------------------------------Surface composition------------------------------
-
-Hfo           
-	 8.259e-005  Surface charge, eq
-	 1.476e-001  sigma, C/m**2
-	 1.073e-001  psi, V
-	-4.178e+000  -F*psi/RT
-	 1.533e-002  exp(-F*psi/RT)
-	 6.000e+002  specific area, m**2/g
-	 5.400e+001  m**2 for  9.000e-002 g
-
-
-Hfo_s         
-	 5.000e-006  moles
-	                                   Mole                     Log
-	Species               Moles    Fraction    Molality    Molality
-
-	Hfo_sOH          1.935e-006       0.387  1.935e-006      -5.713
-	Hfo_sOZn+        1.585e-006       0.317  1.585e-006      -5.800
-	Hfo_sOH2+        1.419e-006       0.284  1.419e-006      -5.848
-	Hfo_sO-          6.044e-008       0.012  6.044e-008      -7.219
-
-Hfo_w         
-	 2.000e-004  moles
-	                                   Mole                     Log
-	Species               Moles    Fraction    Molality    Molality
-
-	Hfo_wOH          1.133e-004       0.566  1.133e-004      -3.946
-	Hfo_wOH2+        8.309e-005       0.415  8.309e-005      -4.080
-	Hfo_wO-          3.538e-006       0.018  3.538e-006      -5.451
-	Hfo_wOZn+        9.715e-008       0.000  9.715e-008      -7.013
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	N                1.000e-001  1.000e-001
-	Na               9.972e-002  9.972e-002
-	Zn               9.832e-005  9.832e-005
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   5.500      Charge balance
-                                       pe  =  14.523      Adjusted to redox equilibrium
-       Specific Conductance (uS/cm, 25 oC) = 10336
-                          Density (g/cm3)  =   1.00265
-                               Volume (L)  =   1.00583
-                        Activity of water  =   0.997
-                           Ionic strength  =  1.001e-001
-                       Mass of water (kg)  =  1.000e+000
-                 Total alkalinity (eq/kg)  = -3.811e-006
-                    Total carbon (mol/kg)  =  0.000e+000
-                       Total CO2 (mol/kg)  =  0.000e+000
-                      Temperature (deg C)  =  25.00
-                  Electrical balance (eq)  = -8.259e-005
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.04
-                               Iterations  =  22
-                                  Total H  = 1.110123e+002
-                                  Total O  = 5.580613e+001
-
-----------------------------Distribution of species----------------------------
-
-                                               Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
-
-   H+             3.831e-006  3.162e-006    -5.417    -5.500    -0.083      0.00
-   OH-            4.189e-009  3.190e-009    -8.378    -8.496    -0.118     -3.73
-   H2O            5.551e+001  9.966e-001     1.744    -0.001     0.000     18.07
-H(0)         0.000e+000
-   H2             0.000e+000  0.000e+000   -43.206   -43.196     0.010     28.61
-N(-3)        0.000e+000
-   NH4+           0.000e+000  0.000e+000   -53.099   -53.227    -0.128     18.17
-   NH3            0.000e+000  0.000e+000   -56.981   -56.971     0.010     24.46
-N(0)         7.992e-007
-   N2             3.996e-007  4.089e-007    -6.398    -6.388     0.010     29.29
-N(3)         3.351e-013
-   NO2-           3.351e-013  2.525e-013   -12.475   -12.598    -0.123     25.24
-N(5)         1.000e-001
-   NO3-           1.000e-001  7.534e-002    -1.000    -1.123    -0.123     29.81
-Na           9.972e-002
-   Na+            9.972e-002  7.828e-002    -1.001    -1.106    -0.105     -1.09
-   NaOH           2.440e-020  2.497e-020   -19.613   -19.603     0.010     (0)  
-O(0)         1.998e-006
-   O2             9.990e-007  1.022e-006    -6.000    -5.990     0.010     30.40
-Zn           9.832e-005
-   Zn+2           9.830e-005  3.697e-005    -4.007    -4.432    -0.425    -23.59
-   ZnOH+          1.636e-008  1.278e-008    -7.786    -7.894    -0.107     (0)  
-   Zn(OH)2        4.518e-011  4.623e-011   -10.345   -10.335     0.010     (0)  
-   Zn(OH)3-       5.898e-017  4.607e-017   -16.229   -16.337    -0.107     (0)  
-   Zn(OH)4-2      6.180e-024  2.301e-024   -23.209   -23.638    -0.429     (0)  
-
-------------------------------Saturation indices-------------------------------
-
-	Phase               SI   log IAP   log K(298 K,   1 atm)
-
-	Fix_H+           -5.50     -5.50    0.00  H+
-	H2(g)           -40.10    -43.20   -3.10  H2
-	H2O(g)           -1.50     -0.00    1.50  H2O
-	N2(g)            -3.21     -6.39   -3.18  N2
-	NH3(g)          -58.77    -56.97    1.80  NH3
-	O2(g)            -3.10     -5.99   -2.89  O2
-	Zn(OH)2(e)       -4.94      6.56   11.50  Zn(OH)2
-
-
-------------------
-End of simulation.
-------------------
-
--------------------------------------
-Reading input data for simulation 23.
--------------------------------------
-
-	USE solution 2
-	 USE surface 1
-	EQUILIBRIUM_PHASES 1
-	   Fix_H+ -5.7500e+000 NaOH 10.0
-	END
------------------------------------------
-Beginning of batch-reaction calculations.
------------------------------------------
-
-Reaction step 1.
-
-Using solution 2.	
-Using surface 1.	
-Using pure phase assemblage 1.	
-
--------------------------------Phase assemblage--------------------------------
-
-                                                      Moles in assemblage
-Phase               SI  log IAP  log K(T, P)   Initial       Final       Delta
-
-Fix_H+           -5.75    -5.75      0.00
-	 NaOH               is reactant      1.000e+001  1.000e+001  8.082e-005
-
-------------------------------Surface composition------------------------------
-
-Hfo           
-	 6.970e-005  Surface charge, eq
-	 1.245e-001  sigma, C/m**2
-	 9.893e-002  psi, V
-	-3.851e+000  -F*psi/RT
-	 2.126e-002  exp(-F*psi/RT)
-	 6.000e+002  specific area, m**2/g
-	 5.400e+001  m**2 for  9.000e-002 g
-
-
-Hfo_s         
-	 5.000e-006  moles
-	                                   Mole                     Log
-	Species               Moles    Fraction    Molality    Molality
-
-	Hfo_sOZn+        2.764e-006       0.553  2.764e-006      -5.558
-	Hfo_sOH          1.387e-006       0.277  1.387e-006      -5.858
-	Hfo_sOH2+        7.937e-007       0.159  7.937e-007      -6.100
-	Hfo_sO-          5.552e-008       0.011  5.552e-008      -7.256
-
-Hfo_w         
-	 2.000e-004  moles
-	                                   Mole                     Log
-	Species               Moles    Fraction    Molality    Molality
-
-	Hfo_wOH          1.239e-004       0.619  1.239e-004      -3.907
-	Hfo_wOH2+        7.090e-005       0.354  7.090e-005      -4.149
-	Hfo_wO-          4.959e-006       0.025  4.959e-006      -5.305
-	Hfo_wOZn+        2.585e-007       0.001  2.585e-007      -6.588
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	N                1.000e-001  1.000e-001
-	Na               9.973e-002  9.973e-002
-	Zn               9.698e-005  9.698e-005
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   5.750      Charge balance
-                                       pe  =  14.237      Adjusted to redox equilibrium
-       Specific Conductance (uS/cm, 25 oC) = 10336
-                          Density (g/cm3)  =   1.00265
-                               Volume (L)  =   1.00583
-                        Activity of water  =   0.997
-                           Ionic strength  =  1.001e-001
-                       Mass of water (kg)  =  1.000e+000
-                 Total alkalinity (eq/kg)  = -2.118e-006
-                    Total carbon (mol/kg)  =  0.000e+000
-                       Total CO2 (mol/kg)  =  0.000e+000
-                      Temperature (deg C)  =  25.00
-                  Electrical balance (eq)  = -6.970e-005
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.03
-                               Iterations  =  22
-                                  Total H  = 1.110123e+002
-                                  Total O  = 5.580615e+001
-
-----------------------------Distribution of species----------------------------
-
-                                               Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
-
-   H+             2.155e-006  1.778e-006    -5.667    -5.750    -0.083      0.00
-   OH-            7.449e-009  5.672e-009    -8.128    -8.246    -0.118     -3.73
-   H2O            5.551e+001  9.966e-001     1.744    -0.001     0.000     18.07
-H(0)         0.000e+000
-   H2             0.000e+000  0.000e+000   -43.135   -43.125     0.010     28.61
-N(-3)        0.000e+000
-   NH4+           0.000e+000  0.000e+000   -53.313   -53.441    -0.128     18.17
-   NH3            0.000e+000  0.000e+000   -56.945   -56.935     0.010     24.46
-N(0)         5.751e-007
-   N2             2.876e-007  2.943e-007    -6.541    -6.531     0.010     29.29
-N(3)         3.950e-013
-   NO2-           3.950e-013  2.976e-013   -12.403   -12.526    -0.123     25.24
-N(5)         1.000e-001
-   NO3-           1.000e-001  7.534e-002    -1.000    -1.123    -0.123     29.81
-Na           9.973e-002
-   Na+            9.973e-002  7.830e-002    -1.001    -1.106    -0.105     -1.09
-   NaOH           4.340e-020  4.441e-020   -19.362   -19.352     0.010     (0)  
-O(0)         1.438e-006
-   O2             7.189e-007  7.357e-007    -6.143    -6.133     0.010     30.40
-Zn           9.698e-005
-   Zn+2           9.695e-005  3.646e-005    -4.013    -4.438    -0.425    -23.59
-   ZnOH+          2.868e-008  2.241e-008    -7.542    -7.650    -0.107     (0)  
-   Zn(OH)2        1.409e-010  1.442e-010    -9.851    -9.841     0.010     (0)  
-   Zn(OH)3-       3.271e-016  2.555e-016   -15.485   -15.593    -0.107     (0)  
-   Zn(OH)4-2      6.095e-023  2.270e-023   -22.215   -22.644    -0.429     (0)  
-
-------------------------------Saturation indices-------------------------------
-
-	Phase               SI   log IAP   log K(298 K,   1 atm)
-
-	Fix_H+           -5.75     -5.75    0.00  H+
-	H2(g)           -40.02    -43.12   -3.10  H2
-	H2O(g)           -1.50     -0.00    1.50  H2O
-	N2(g)            -3.36     -6.53   -3.18  N2
-	NH3(g)          -58.73    -56.94    1.80  NH3
-	O2(g)            -3.24     -6.13   -2.89  O2
-	Zn(OH)2(e)       -4.44      7.06   11.50  Zn(OH)2
-
-
-------------------
-End of simulation.
-------------------
-
--------------------------------------
-Reading input data for simulation 24.
--------------------------------------
-
-	USE solution 2
-	 USE surface 1
-	EQUILIBRIUM_PHASES 1
-	   Fix_H+           -6 NaOH 10.0
-	END
------------------------------------------
-Beginning of batch-reaction calculations.
------------------------------------------
-
-Reaction step 1.
-
-Using solution 2.	
-Using surface 1.	
-Using pure phase assemblage 1.	
-
--------------------------------Phase assemblage--------------------------------
-
-                                                      Moles in assemblage
-Phase               SI  log IAP  log K(T, P)   Initial       Final       Delta
-
-Fix_H+           -6.00    -6.00      0.00
-	 NaOH               is reactant      1.000e+001  1.000e+001  6.522e-005
-
-------------------------------Surface composition------------------------------
-
-Hfo           
-	 5.821e-005  Surface charge, eq
-	 1.040e-001  sigma, C/m**2
-	 9.013e-002  psi, V
-	-3.508e+000  -F*psi/RT
-	 2.995e-002  exp(-F*psi/RT)
-	 6.000e+002  specific area, m**2/g
-	 5.400e+001  m**2 for  9.000e-002 g
-
-
-Hfo_s         
-	 5.000e-006  moles
-	                                   Mole                     Log
-	Species               Moles    Fraction    Molality    Molality
-
-	Hfo_sOZn+        3.828e-006       0.766  3.828e-006      -5.417
-	Hfo_sOH          7.791e-007       0.156  7.791e-007      -6.108
-	Hfo_sOH2+        3.532e-007       0.071  3.532e-007      -6.452
-	Hfo_sO-          3.937e-008       0.008  3.937e-008      -7.405
-
-Hfo_w         
-	 2.000e-004  moles
-	                                   Mole                     Log
-	Species               Moles    Fraction    Molality    Molality
-
-	Hfo_wOH          1.325e-004       0.663  1.325e-004      -3.878
-	Hfo_wOH2+        6.008e-005       0.300  6.008e-005      -4.221
-	Hfo_wO-          6.698e-006       0.033  6.698e-006      -5.174
-	Hfo_wOZn+        6.820e-007       0.003  6.820e-007      -6.166
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	N                1.000e-001  1.000e-001
-	Na               9.975e-002  9.975e-002
-	Zn               9.549e-005  9.549e-005
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   6.000      Charge balance
-                                       pe  =  13.952      Adjusted to redox equilibrium
-       Specific Conductance (uS/cm, 25 oC) = 10337
-                          Density (g/cm3)  =   1.00265
-                               Volume (L)  =   1.00583
-                        Activity of water  =   0.997
-                           Ionic strength  =  1.001e-001
-                       Mass of water (kg)  =  1.000e+000
-                 Total alkalinity (eq/kg)  = -1.147e-006
-                    Total carbon (mol/kg)  =  0.000e+000
-                       Total CO2 (mol/kg)  =  0.000e+000
-                      Temperature (deg C)  =  25.00
-                  Electrical balance (eq)  = -5.821e-005
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.03
-                               Iterations  =  24
-                                  Total H  = 1.110123e+002
-                                  Total O  = 5.580617e+001
-
-----------------------------Distribution of species----------------------------
-
-                                               Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
-
-   H+             1.212e-006  1.000e-006    -5.917    -6.000    -0.083      0.00
-   OH-            1.325e-008  1.009e-008    -7.878    -7.996    -0.118     -3.73
-   H2O            5.551e+001  9.966e-001     1.744    -0.001     0.000     18.07
-H(0)         0.000e+000
-   H2             0.000e+000  0.000e+000   -43.063   -43.053     0.010     28.61
-N(-3)        0.000e+000
-   NH4+           0.000e+000  0.000e+000   -53.527   -53.655    -0.128     18.17
-   NH3            0.000e+000  0.000e+000   -56.909   -56.899     0.010     24.46
-N(0)         4.139e-007
-   N2             2.070e-007  2.118e-007    -6.684    -6.674     0.010     29.29
-N(3)         4.657e-013
-   NO2-           4.657e-013  3.508e-013   -12.332   -12.455    -0.123     25.24
-N(5)         1.000e-001
-   NO3-           1.000e-001  7.534e-002    -1.000    -1.123    -0.123     29.81
-Na           9.975e-002
-   Na+            9.975e-002  7.831e-002    -1.001    -1.106    -0.105     -1.09
-   NaOH           7.719e-020  7.899e-020   -19.112   -19.102     0.010     (0)  
-O(0)         1.035e-006
-   O2             5.174e-007  5.295e-007    -6.286    -6.276     0.010     30.40
-Zn           9.549e-005
-   Zn+2           9.544e-005  3.589e-005    -4.020    -4.445    -0.425    -23.59
-   ZnOH+          5.021e-008  3.922e-008    -7.299    -7.406    -0.107     (0)  
-   Zn(OH)2        4.386e-010  4.488e-010    -9.358    -9.348     0.010     (0)  
-   Zn(OH)3-       1.811e-015  1.414e-015   -14.742   -14.849    -0.107     (0)  
-   Zn(OH)4-2      6.000e-022  2.234e-022   -21.222   -21.651    -0.429     (0)  
-
-------------------------------Saturation indices-------------------------------
-
-	Phase               SI   log IAP   log K(298 K,   1 atm)
-
-	Fix_H+           -6.00     -6.00    0.00  H+
-	H2(g)           -39.95    -43.05   -3.10  H2
-	H2O(g)           -1.50     -0.00    1.50  H2O
-	N2(g)            -3.50     -6.67   -3.18  N2
-	NH3(g)          -58.70    -56.90    1.80  NH3
-	O2(g)            -3.38     -6.28   -2.89  O2
-	Zn(OH)2(e)       -3.95      7.55   11.50  Zn(OH)2
-
-
-------------------
-End of simulation.
-------------------
-
--------------------------------------
-Reading input data for simulation 25.
--------------------------------------
-
-	USE solution 2
-	 USE surface 1
-	EQUILIBRIUM_PHASES 1
-	   Fix_H+ -6.2500e+000 NaOH 10.0
-	END
------------------------------------------
-Beginning of batch-reaction calculations.
------------------------------------------
-
-Reaction step 1.
-
-Using solution 2.	
-Using surface 1.	
-Using pure phase assemblage 1.	
-
--------------------------------Phase assemblage--------------------------------
-
-                                                      Moles in assemblage
-Phase               SI  log IAP  log K(T, P)   Initial       Final       Delta
-
-Fix_H+           -6.25    -6.25      0.00
-	 NaOH               is reactant      1.000e+001  1.000e+001  5.093e-005
-
-------------------------------Surface composition------------------------------
-
-Hfo           
-	 4.811e-005  Surface charge, eq
-	 8.597e-002  sigma, C/m**2
-	 8.102e-002  psi, V
-	-3.154e+000  -F*psi/RT
-	 4.270e-002  exp(-F*psi/RT)
-	 6.000e+002  specific area, m**2/g
-	 5.400e+001  m**2 for  9.000e-002 g
-
-
-Hfo_s         
-	 5.000e-006  moles
-	                                   Mole                     Log
-	Species               Moles    Fraction    Molality    Molality
-
-	Hfo_sOZn+        4.478e-006       0.896  4.478e-006      -5.349
-	Hfo_sOH          3.663e-007       0.073  3.663e-007      -6.436
-	Hfo_sOH2+        1.331e-007       0.027  1.331e-007      -6.876
-	Hfo_sO-          2.309e-008       0.005  2.309e-008      -7.637
-
-Hfo_w         
-	 2.000e-004  moles
-	                                   Mole                     Log
-	Species               Moles    Fraction    Molality    Molality
-
-	Hfo_wOH          1.390e-004       0.695  1.390e-004      -3.857
-	Hfo_wOH2+        5.050e-005       0.253  5.050e-005      -4.297
-	Hfo_wO-          8.759e-006       0.044  8.759e-006      -5.058
-	Hfo_wOZn+        1.779e-006       0.009  1.779e-006      -5.750
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	N                1.000e-001  1.000e-001
-	Na               9.976e-002  9.976e-002
-	Zn               9.374e-005  9.374e-005
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   6.250      Charge balance
-                                       pe  =  13.666      Adjusted to redox equilibrium
-       Specific Conductance (uS/cm, 25 oC) = 10337
-                          Density (g/cm3)  =   1.00265
-                               Volume (L)  =   1.00583
-                        Activity of water  =   0.997
-                           Ionic strength  =  1.001e-001
-                       Mass of water (kg)  =  1.000e+000
-                 Total alkalinity (eq/kg)  = -5.675e-007
-                    Total carbon (mol/kg)  =  0.000e+000
-                       Total CO2 (mol/kg)  =  0.000e+000
-                      Temperature (deg C)  =  25.00
-                  Electrical balance (eq)  = -4.811e-005
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.02
-                               Iterations  =  22
-                                  Total H  = 1.110124e+002
-                                  Total O  = 5.580618e+001
-
-----------------------------Distribution of species----------------------------
-
-                                               Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
-
-   H+             6.813e-007  5.623e-007    -6.167    -6.250    -0.083      0.00
-   OH-            2.355e-008  1.794e-008    -7.628    -7.746    -0.118     -3.73
-   H2O            5.551e+001  9.966e-001     1.744    -0.001     0.000     18.07
-H(0)         0.000e+000
-   H2             0.000e+000  0.000e+000   -42.992   -42.982     0.010     28.61
-N(-3)        0.000e+000
-   NH4+           0.000e+000  0.000e+000   -53.741   -53.869    -0.128     18.17
-   NH3            0.000e+000  0.000e+000   -56.874   -56.864     0.010     24.46
-N(0)         2.980e-007
-   N2             1.490e-007  1.525e-007    -6.827    -6.817     0.010     29.29
-N(3)         5.489e-013
-   NO2-           5.489e-013  4.136e-013   -12.260   -12.383    -0.123     25.24
-N(5)         1.000e-001
-   NO3-           1.000e-001  7.534e-002    -1.000    -1.123    -0.123     29.81
-Na           9.976e-002
-   Na+            9.976e-002  7.832e-002    -1.001    -1.106    -0.105     -1.09
-   NaOH           1.373e-019  1.405e-019   -18.862   -18.852     0.010     (0)  
-O(0)         7.447e-007
-   O2             3.723e-007  3.810e-007    -6.429    -6.419     0.010     30.40
-Zn           9.374e-005
-   Zn+2           9.365e-005  3.522e-005    -4.028    -4.453    -0.425    -23.59
-   ZnOH+          8.762e-008  6.845e-008    -7.057    -7.165    -0.107     (0)  
-   Zn(OH)2        1.361e-009  1.393e-009    -8.866    -8.856     0.010     (0)  
-   Zn(OH)3-       9.992e-015  7.805e-015   -14.000   -14.108    -0.107     (0)  
-   Zn(OH)4-2      5.888e-021  2.192e-021   -20.230   -20.659    -0.429     (0)  
-
-------------------------------Saturation indices-------------------------------
-
-	Phase               SI   log IAP   log K(298 K,   1 atm)
-
-	Fix_H+           -6.25     -6.25    0.00  H+
-	H2(g)           -39.88    -42.98   -3.10  H2
-	H2O(g)           -1.50     -0.00    1.50  H2O
-	N2(g)            -3.64     -6.82   -3.18  N2
-	NH3(g)          -58.66    -56.86    1.80  NH3
-	O2(g)            -3.53     -6.42   -2.89  O2
-	Zn(OH)2(e)       -3.46      8.04   11.50  Zn(OH)2
-
-
-------------------
-End of simulation.
-------------------
-
--------------------------------------
-Reading input data for simulation 26.
--------------------------------------
-
-	USE solution 2
-	 USE surface 1
-	EQUILIBRIUM_PHASES 1
-	   Fix_H+ -6.5000e+000 NaOH 10.0
-	END
------------------------------------------
-Beginning of batch-reaction calculations.
------------------------------------------
-
-Reaction step 1.
-
-Using solution 2.	
-Using surface 1.	
-Using pure phase assemblage 1.	
-
--------------------------------Phase assemblage--------------------------------
-
-                                                      Moles in assemblage
-Phase               SI  log IAP  log K(T, P)   Initial       Final       Delta
-
-Fix_H+           -6.50    -6.50      0.00
-	 NaOH               is reactant      1.000e+001  1.000e+001  3.593e-005
-
-------------------------------Surface composition------------------------------
-
-Hfo           
-	 3.957e-005  Surface charge, eq
-	 7.070e-002  sigma, C/m**2
-	 7.195e-002  psi, V
-	-2.801e+000  -F*psi/RT
-	 6.077e-002  exp(-F*psi/RT)
-	 6.000e+002  specific area, m**2/g
-	 5.400e+001  m**2 for  9.000e-002 g
-
-
-Hfo_s         
-	 5.000e-006  moles
-	                                   Mole                     Log
-	Species               Moles    Fraction    Molality    Molality
-
-	Hfo_sOZn+        4.781e-006       0.956  4.781e-006      -5.320
-	Hfo_sOH          1.598e-007       0.032  1.598e-007      -6.797
-	Hfo_sOH2+        4.647e-008       0.009  4.647e-008      -7.333
-	Hfo_sO-          1.258e-008       0.003  1.258e-008      -7.900
-
-Hfo_w         
-	 2.000e-004  moles
-	                                   Mole                     Log
-	Species               Moles    Fraction    Molality    Molality
-
-	Hfo_wOH          1.428e-004       0.714  1.428e-004      -3.845
-	Hfo_wOH2+        4.152e-005       0.208  4.152e-005      -4.382
-	Hfo_wO-          1.124e-005       0.056  1.124e-005      -4.949
-	Hfo_wOZn+        4.474e-006       0.022  4.474e-006      -5.349
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	N                1.000e-001  1.000e-001
-	Na               9.978e-002  9.978e-002
-	Zn               9.075e-005  9.075e-005
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   6.500      Charge balance
-                                       pe  =  13.380      Adjusted to redox equilibrium
-       Specific Conductance (uS/cm, 25 oC) = 10337
-                          Density (g/cm3)  =   1.00265
-                               Volume (L)  =   1.00583
-                        Activity of water  =   0.997
-                           Ionic strength  =  1.001e-001
-                       Mass of water (kg)  =  1.000e+000
-                 Total alkalinity (eq/kg)  = -1.822e-007
-                    Total carbon (mol/kg)  =  0.000e+000
-                       Total CO2 (mol/kg)  =  0.000e+000
-                      Temperature (deg C)  =  25.00
-                  Electrical balance (eq)  = -3.957e-005
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.02
-                               Iterations  =  22
-                                  Total H  = 1.110124e+002
-                                  Total O  = 5.580620e+001
-
-----------------------------Distribution of species----------------------------
-
-                                               Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
-
-   H+             3.832e-007  3.162e-007    -6.417    -6.500    -0.083      0.00
-   OH-            4.189e-008  3.190e-008    -7.378    -7.496    -0.118     -3.73
-   H2O            5.551e+001  9.966e-001     1.744    -0.001     0.000     18.07
-H(0)         0.000e+000
-   H2             0.000e+000  0.000e+000   -42.920   -42.910     0.010     28.61
-N(-3)        0.000e+000
-   NH4+           0.000e+000  0.000e+000   -53.955   -54.083    -0.128     18.17
-   NH3            0.000e+000  0.000e+000   -56.837   -56.827     0.010     24.46
-N(0)         2.147e-007
-   N2             1.074e-007  1.099e-007    -6.969    -6.959     0.010     29.29
-N(3)         6.473e-013
-   NO2-           6.473e-013  4.876e-013   -12.189   -12.312    -0.123     25.24
-N(5)         1.000e-001
-   NO3-           1.000e-001  7.534e-002    -1.000    -1.123    -0.123     29.81
-Na           9.978e-002
-   Na+            9.978e-002  7.833e-002    -1.001    -1.106    -0.105     -1.09
-   NaOH           2.442e-019  2.499e-019   -18.612   -18.602     0.010     (0)  
-O(0)         5.356e-007
-   O2             2.678e-007  2.741e-007    -6.572    -6.562     0.010     30.40
-Zn           9.075e-005
-   Zn+2           9.059e-005  3.407e-005    -4.043    -4.468    -0.425    -23.59
-   ZnOH+          1.507e-007  1.177e-007    -6.822    -6.929    -0.107     (0)  
-   Zn(OH)2        4.163e-009  4.260e-009    -8.381    -8.371     0.010     (0)  
-   Zn(OH)3-       5.435e-014  4.246e-014   -13.265   -13.372    -0.107     (0)  
-   Zn(OH)4-2      5.695e-020  2.121e-020   -19.245   -19.674    -0.429     (0)  
-
-------------------------------Saturation indices-------------------------------
-
-	Phase               SI   log IAP   log K(298 K,   1 atm)
-
-	Fix_H+           -6.50     -6.50    0.00  H+
-	H2(g)           -39.81    -42.91   -3.10  H2
-	H2O(g)           -1.50     -0.00    1.50  H2O
-	N2(g)            -3.78     -6.96   -3.18  N2
-	NH3(g)          -58.62    -56.83    1.80  NH3
-	O2(g)            -3.67     -6.56   -2.89  O2
-	Zn(OH)2(e)       -2.97      8.53   11.50  Zn(OH)2
-
-
-------------------
-End of simulation.
-------------------
-
--------------------------------------
-Reading input data for simulation 27.
--------------------------------------
-
-	USE solution 2
-	 USE surface 1
-	EQUILIBRIUM_PHASES 1
-	   Fix_H+ -6.7500e+000 NaOH 10.0
-	END
------------------------------------------
-Beginning of batch-reaction calculations.
------------------------------------------
-
-Reaction step 1.
-
-Using solution 2.	
-Using surface 1.	
-Using pure phase assemblage 1.	
-
--------------------------------Phase assemblage--------------------------------
-
-                                                      Moles in assemblage
-Phase               SI  log IAP  log K(T, P)   Initial       Final       Delta
-
-Fix_H+           -6.75    -6.75      0.00
-	 NaOH               is reactant      1.000e+001  1.000e+001  1.705e-005
-
-------------------------------Surface composition------------------------------
-
-Hfo           
-	 3.287e-005  Surface charge, eq
-	 5.874e-002  sigma, C/m**2
-	 6.371e-002  psi, V
-	-2.480e+000  -F*psi/RT
-	 8.376e-002  exp(-F*psi/RT)
-	 6.000e+002  specific area, m**2/g
-	 5.400e+001  m**2 for  9.000e-002 g
-
-
-Hfo_s         
-	 5.000e-006  moles
-	                                   Mole                     Log
-	Species               Moles    Fraction    Molality    Molality
-
-	Hfo_sOZn+        4.905e-006       0.981  4.905e-006      -5.309
-	Hfo_sOH          7.162e-008       0.014  7.162e-008      -7.145
-	Hfo_sOH2+        1.615e-008       0.003  1.615e-008      -7.792
-	Hfo_sO-          7.277e-009       0.001  7.277e-009      -8.138
-
-Hfo_w         
-	 2.000e-004  moles
-	                                   Mole                     Log
-	Species               Moles    Fraction    Molality    Molality
-
-	Hfo_wOH          1.430e-004       0.715  1.430e-004      -3.845
-	Hfo_wOH2+        3.224e-005       0.161  3.224e-005      -4.492
-	Hfo_wO-          1.453e-005       0.073  1.453e-005      -4.838
-	Hfo_wOZn+        1.025e-005       0.051  1.025e-005      -4.989
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	N                1.000e-001  1.000e-001
-	Na               9.980e-002  9.980e-002
-	Zn               8.484e-005  8.484e-005
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   6.750      Charge balance
-                                       pe  =  13.094      Adjusted to redox equilibrium
-       Specific Conductance (uS/cm, 25 oC) = 10338
-                          Density (g/cm3)  =   1.00265
-                               Volume (L)  =   1.00584
-                        Activity of water  =   0.997
-                           Ionic strength  =  1.001e-001
-                       Mass of water (kg)  =  1.000e+000
-                 Total alkalinity (eq/kg)  =  1.338e-007
-                    Total carbon (mol/kg)  =  0.000e+000
-                       Total CO2 (mol/kg)  =  0.000e+000
-                      Temperature (deg C)  =  25.00
-                  Electrical balance (eq)  = -3.287e-005
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.02
-                               Iterations  =  22
-                                  Total H  = 1.110124e+002
-                                  Total O  = 5.580621e+001
-
-----------------------------Distribution of species----------------------------
-
-                                               Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
-
-   H+             2.155e-007  1.778e-007    -6.667    -6.750    -0.083      0.00
-   OH-            7.449e-008  5.672e-008    -7.128    -7.246    -0.118     -3.73
-   H2O            5.551e+001  9.966e-001     1.744    -0.001     0.000     18.07
-H(0)         0.000e+000
-   H2             0.000e+000  0.000e+000   -42.849   -42.839     0.010     28.61
-N(-3)        0.000e+000
-   NH4+           0.000e+000  0.000e+000   -54.169   -54.297    -0.128     18.17
-   NH3            0.000e+000  0.000e+000   -56.802   -56.792     0.010     24.46
-N(0)         1.546e-007
-   N2             7.730e-008  7.910e-008    -7.112    -7.102     0.010     29.29
-N(3)         7.630e-013
-   NO2-           7.630e-013  5.748e-013   -12.117   -12.240    -0.123     25.24
-N(5)         1.000e-001
-   NO3-           1.000e-001  7.534e-002    -1.000    -1.123    -0.123     29.81
-Na           9.980e-002
-   Na+            9.980e-002  7.835e-002    -1.001    -1.106    -0.105     -1.09
-   NaOH           4.343e-019  4.444e-019   -18.362   -18.352     0.010     (0)  
-O(0)         3.854e-007
-   O2             1.927e-007  1.972e-007    -6.715    -6.705     0.010     30.40
-Zn           8.484e-005
-   Zn+2           8.458e-005  3.181e-005    -4.073    -4.497    -0.425    -23.59
-   ZnOH+          2.502e-007  1.955e-007    -6.602    -6.709    -0.107     (0)  
-   Zn(OH)2        1.229e-008  1.258e-008    -7.910    -7.900     0.010     (0)  
-   Zn(OH)3-       2.854e-013  2.229e-013   -12.545   -12.652    -0.107     (0)  
-   Zn(OH)4-2      5.317e-019  1.980e-019   -18.274   -18.703    -0.429     (0)  
-
-------------------------------Saturation indices-------------------------------
-
-	Phase               SI   log IAP   log K(298 K,   1 atm)
-
-	Fix_H+           -6.75     -6.75    0.00  H+
-	H2(g)           -39.74    -42.84   -3.10  H2
-	H2O(g)           -1.50     -0.00    1.50  H2O
-	N2(g)            -3.93     -7.10   -3.18  N2
-	NH3(g)          -58.59    -56.79    1.80  NH3
-	O2(g)            -3.81     -6.71   -2.89  O2
-	Zn(OH)2(e)       -2.50      9.00   11.50  Zn(OH)2
-
-
-------------------
-End of simulation.
-------------------
-
--------------------------------------
-Reading input data for simulation 28.
--------------------------------------
-
-	USE solution 2
-	 USE surface 1
-	EQUILIBRIUM_PHASES 1
-	   Fix_H+           -7 NaOH 10.0
-	END
------------------------------------------
-Beginning of batch-reaction calculations.
------------------------------------------
-
-Reaction step 1.
-
-Using solution 2.	
-Using surface 1.	
-Using pure phase assemblage 1.	
-
--------------------------------Phase assemblage--------------------------------
-
-                                                      Moles in assemblage
-Phase               SI  log IAP  log K(T, P)   Initial       Final       Delta
-
-Fix_H+           -7.00    -7.00      0.00
-	 NaOH               is reactant      1.000e+001  1.000e+001 -7.649e-006
-
-------------------------------Surface composition------------------------------
-
-Hfo           
-	 2.819e-005  Surface charge, eq
-	 5.037e-002  sigma, C/m**2
-	 5.718e-002  psi, V
-	-2.226e+000  -F*psi/RT
-	 1.080e-001  exp(-F*psi/RT)
-	 6.000e+002  specific area, m**2/g
-	 5.400e+001  m**2 for  9.000e-002 g
-
-
-Hfo_s         
-	 5.000e-006  moles
-	                                   Mole                     Log
-	Species               Moles    Fraction    Molality    Molality
-
-	Hfo_sOZn+        4.953e-006       0.991  4.953e-006      -5.305
-	Hfo_sOH          3.577e-008       0.007  3.577e-008      -7.447
-	Hfo_sOH2+        5.846e-009       0.001  5.846e-009      -8.233
-	Hfo_sO-          5.014e-009       0.001  5.014e-009      -8.300
-
-Hfo_w         
-	 2.000e-004  moles
-	                                   Mole                     Log
-	Species               Moles    Fraction    Molality    Molality
-
-	Hfo_wOH          1.381e-004       0.690  1.381e-004      -3.860
-	Hfo_wOH2+        2.256e-005       0.113  2.256e-005      -4.647
-	Hfo_wOZn+        2.002e-005       0.100  2.002e-005      -4.699
-	Hfo_wO-          1.935e-005       0.097  1.935e-005      -4.713
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	N                1.000e-001  1.000e-001
-	Na               9.982e-002  9.982e-002
-	Zn               7.503e-005  7.503e-005
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   7.000      Charge balance
-                                       pe  =  12.809      Adjusted to redox equilibrium
-       Specific Conductance (uS/cm, 25 oC) = 10338
-                          Density (g/cm3)  =   1.00265
-                               Volume (L)  =   1.00584
-                        Activity of water  =   0.997
-                           Ionic strength  =  1.001e-001
-                       Mass of water (kg)  =  1.000e+000
-                 Total alkalinity (eq/kg)  =  4.724e-007
-                    Total carbon (mol/kg)  =  0.000e+000
-                       Total CO2 (mol/kg)  =  0.000e+000
-                      Temperature (deg C)  =  25.00
-                  Electrical balance (eq)  = -2.819e-005
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.01
-                               Iterations  =  24
-                                  Total H  = 1.110125e+002
-                                  Total O  = 5.580624e+001
-
-----------------------------Distribution of species----------------------------
-
-                                               Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
-
-   OH-            1.325e-007  1.009e-007    -6.878    -6.996    -0.118     -3.73
-   H+             1.212e-007  1.000e-007    -6.917    -7.000    -0.083      0.00
-   H2O            5.551e+001  9.966e-001     1.744    -0.001     0.000     18.07
-H(0)         0.000e+000
-   H2             0.000e+000  0.000e+000   -42.778   -42.768     0.010     28.61
-N(-3)        0.000e+000
-   NH4+           0.000e+000  0.000e+000   -54.384   -54.512    -0.128     18.17
-   NH3            0.000e+000  0.000e+000   -56.767   -56.757     0.010     24.46
-N(0)         1.110e-007
-   N2             5.552e-008  5.682e-008    -7.256    -7.246     0.010     29.29
-N(3)         8.991e-013
-   NO2-           8.991e-013  6.773e-013   -12.046   -12.169    -0.123     25.24
-N(5)         1.000e-001
-   NO3-           1.000e-001  7.534e-002    -1.000    -1.123    -0.123     29.81
-Na           9.982e-002
-   Na+            9.982e-002  7.837e-002    -1.001    -1.106    -0.105     -1.09
-   NaOH           7.725e-019  7.905e-019   -18.112   -18.102     0.010     (0)  
-O(0)         2.776e-007
-   O2             1.388e-007  1.420e-007    -6.858    -6.848     0.010     30.40
-Zn           7.503e-005
-   Zn+2           7.460e-005  2.806e-005    -4.127    -4.552    -0.425    -23.59
-   ZnOH+          3.925e-007  3.066e-007    -6.406    -6.513    -0.107     (0)  
-   Zn(OH)2        3.428e-008  3.508e-008    -7.465    -7.455     0.010     (0)  
-   Zn(OH)3-       1.415e-012  1.106e-012   -11.849   -11.956    -0.107     (0)  
-   Zn(OH)4-2      4.690e-018  1.746e-018   -17.329   -17.758    -0.429     (0)  
-
-------------------------------Saturation indices-------------------------------
-
-	Phase               SI   log IAP   log K(298 K,   1 atm)
-
-	Fix_H+           -7.00     -7.00    0.00  H+
-	H2(g)           -39.67    -42.77   -3.10  H2
-	H2O(g)           -1.50     -0.00    1.50  H2O
-	N2(g)            -4.07     -7.25   -3.18  N2
-	NH3(g)          -58.55    -56.76    1.80  NH3
-	O2(g)            -3.96     -6.85   -2.89  O2
-	Zn(OH)2(e)       -2.05      9.45   11.50  Zn(OH)2
-
-
-------------------
-End of simulation.
-------------------
-
--------------------------------------
-Reading input data for simulation 29.
--------------------------------------
-
-	USE solution 2
-	 USE surface 1
-	EQUILIBRIUM_PHASES 1
-	   Fix_H+ -7.2500e+000 NaOH 10.0
-	END
------------------------------------------
-Beginning of batch-reaction calculations.
------------------------------------------
-
-Reaction step 1.
-
-Using solution 2.	
-Using surface 1.	
-Using pure phase assemblage 1.	
-
--------------------------------Phase assemblage--------------------------------
-
-                                                      Moles in assemblage
-Phase               SI  log IAP  log K(T, P)   Initial       Final       Delta
-
-Fix_H+           -7.25    -7.25      0.00
-	 NaOH               is reactant      1.000e+001  1.000e+001 -3.630e-005
-
-------------------------------Surface composition------------------------------
-
-Hfo           
-	 2.512e-005  Surface charge, eq
-	 4.488e-002  sigma, C/m**2
-	 5.252e-002  psi, V
-	-2.044e+000  -F*psi/RT
-	 1.295e-001  exp(-F*psi/RT)
-	 6.000e+002  specific area, m**2/g
-	 5.400e+001  m**2 for  9.000e-002 g
-
-
-Hfo_s         
-	 5.000e-006  moles
-	                                   Mole                     Log
-	Species               Moles    Fraction    Molality    Molality
-
-	Hfo_sOZn+        4.973e-006       0.995  4.973e-006      -5.303
-	Hfo_sOH          2.032e-008       0.004  2.032e-008      -7.692
-	Hfo_sO-          4.224e-009       0.001  4.224e-009      -8.374
-	Hfo_sOH2+        2.240e-009       0.000  2.240e-009      -8.650
-
-Hfo_w         
-	 2.000e-004  moles
-	                                   Mole                     Log
-	Species               Moles    Fraction    Molality    Molality
-
-	Hfo_wOH          1.270e-004       0.635  1.270e-004      -3.896
-	Hfo_wOZn+        3.255e-005       0.163  3.255e-005      -4.487
-	Hfo_wO-          2.641e-005       0.132  2.641e-005      -4.578
-	Hfo_wOH2+        1.400e-005       0.070  1.400e-005      -4.854
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	N                1.000e-001  1.000e-001
-	Na               9.985e-002  9.985e-002
-	Zn               6.248e-005  6.248e-005
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   7.250      Charge balance
-                                       pe  =  12.523      Adjusted to redox equilibrium
-       Specific Conductance (uS/cm, 25 oC) = 10339
-                          Density (g/cm3)  =   1.00265
-                               Volume (L)  =   1.00584
-                        Activity of water  =   0.997
-                           Ionic strength  =  1.000e-001
-                       Mass of water (kg)  =  1.000e+000
-                 Total alkalinity (eq/kg)  =  9.254e-007
-                    Total carbon (mol/kg)  =  0.000e+000
-                       Total CO2 (mol/kg)  =  0.000e+000
-                      Temperature (deg C)  =  25.00
-                  Electrical balance (eq)  = -2.512e-005
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.01
-                               Iterations  =  23
-                                  Total H  = 1.110125e+002
-                                  Total O  = 5.580627e+001
-
-----------------------------Distribution of species----------------------------
-
-                                               Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
-
-   OH-            2.355e-007  1.794e-007    -6.628    -6.746    -0.118     -3.73
-   H+             6.813e-008  5.623e-008    -7.167    -7.250    -0.083      0.00
-   H2O            5.551e+001  9.966e-001     1.744    -0.001     0.000     18.07
-H(0)         0.000e+000
-   H2             0.000e+000  0.000e+000   -42.706   -42.696     0.010     28.61
-N(-3)        0.000e+000
-   NH4+           0.000e+000  0.000e+000   -54.598   -54.726    -0.128     18.17
-   NH3            0.000e+000  0.000e+000   -56.731   -56.721     0.010     24.46
-N(0)         7.994e-008
-   N2             3.997e-008  4.090e-008    -7.398    -7.388     0.010     29.29
-N(3)         1.060e-012
-   NO2-           1.060e-012  7.985e-013   -11.975   -12.098    -0.123     25.24
-N(5)         1.000e-001
-   NO3-           1.000e-001  7.534e-002    -1.000    -1.123    -0.123     29.81
-Na           9.985e-002
-   Na+            9.985e-002  7.839e-002    -1.001    -1.106    -0.105     -1.09
-   NaOH           1.374e-018  1.406e-018   -17.862   -17.852     0.010     (0)  
-O(0)         1.998e-007
-   O2             9.989e-008  1.022e-007    -7.000    -6.990     0.010     30.40
-Zn           6.248e-005
-   Zn+2           6.181e-005  2.325e-005    -4.209    -4.634    -0.425    -23.59
-   ZnOH+          5.783e-007  4.517e-007    -6.238    -6.345    -0.107     (0)  
-   Zn(OH)2        8.983e-008  9.192e-008    -7.047    -7.037     0.010     (0)  
-   Zn(OH)3-       6.595e-012  5.152e-012   -11.181   -11.288    -0.107     (0)  
-   Zn(OH)4-2      3.886e-017  1.447e-017   -16.411   -16.840    -0.429     (0)  
-
-------------------------------Saturation indices-------------------------------
-
-	Phase               SI   log IAP   log K(298 K,   1 atm)
-
-	Fix_H+           -7.25     -7.25    0.00  H+
-	H2(g)           -39.60    -42.70   -3.10  H2
-	H2O(g)           -1.50     -0.00    1.50  H2O
-	N2(g)            -4.21     -7.39   -3.18  N2
-	NH3(g)          -58.52    -56.72    1.80  NH3
-	O2(g)            -4.10     -6.99   -2.89  O2
-	Zn(OH)2(e)       -1.64      9.86   11.50  Zn(OH)2
-
-
-------------------
-End of simulation.
-------------------
-
--------------------------------------
-Reading input data for simulation 30.
--------------------------------------
-
-	USE solution 2
-	 USE surface 1
-	EQUILIBRIUM_PHASES 1
-	   Fix_H+ -7.5000e+000 NaOH 10.0
-	END
------------------------------------------
-Beginning of batch-reaction calculations.
------------------------------------------
-
-Reaction step 1.
-
-Using solution 2.	
-Using surface 1.	
-Using pure phase assemblage 1.	
-
--------------------------------Phase assemblage--------------------------------
-
-                                                      Moles in assemblage
-Phase               SI  log IAP  log K(T, P)   Initial       Final       Delta
-
-Fix_H+           -7.50    -7.50      0.00
-	 NaOH               is reactant      1.000e+001  1.000e+001 -6.535e-005
-
-------------------------------Surface composition------------------------------
-
-Hfo           
-	 2.288e-005  Surface charge, eq
-	 4.088e-002  sigma, C/m**2
-	 4.889e-002  psi, V
-	-1.903e+000  -F*psi/RT
-	 1.491e-001  exp(-F*psi/RT)
-	 6.000e+002  specific area, m**2/g
-	 5.400e+001  m**2 for  9.000e-002 g
-
-
-Hfo_s         
-	 5.000e-006  moles
-	                                   Mole                     Log
-	Species               Moles    Fraction    Molality    Molality
-
-	Hfo_sOZn+        4.982e-006       0.996  4.982e-006      -5.303
-	Hfo_sOH          1.269e-008       0.003  1.269e-008      -7.896
-	Hfo_sO-          4.074e-009       0.001  4.074e-009      -8.390
-	Hfo_sOH2+        9.061e-010       0.000  9.061e-010      -9.043
-
-Hfo_w         
-	 2.000e-004  moles
-	                                   Mole                     Log
-	Species               Moles    Fraction    Molality    Molality
-
-	Hfo_wOH          1.109e-004       0.555  1.109e-004      -3.955
-	Hfo_wOZn+        4.558e-005       0.228  4.558e-005      -4.341
-	Hfo_wO-          3.560e-005       0.178  3.560e-005      -4.449
-	Hfo_wOH2+        7.916e-006       0.040  7.916e-006      -5.102
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	N                1.000e-001  1.000e-001
-	Na               9.988e-002  9.988e-002
-	Zn               4.944e-005  4.944e-005
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   7.500      Charge balance
-                                       pe  =  12.237      Adjusted to redox equilibrium
-       Specific Conductance (uS/cm, 25 oC) = 10339
-                          Density (g/cm3)  =   1.00265
-                               Volume (L)  =   1.00584
-                        Activity of water  =   0.997
-                           Ionic strength  =  1.000e-001
-                       Mass of water (kg)  =  1.000e+000
-                 Total alkalinity (eq/kg)  =  1.631e-006
-                    Total carbon (mol/kg)  =  0.000e+000
-                       Total CO2 (mol/kg)  =  0.000e+000
-                      Temperature (deg C)  =  25.00
-                  Electrical balance (eq)  = -2.288e-005
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.01
-                               Iterations  =  23
-                                  Total H  = 1.110126e+002
-                                  Total O  = 5.580630e+001
-
-----------------------------Distribution of species----------------------------
-
-                                               Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
-
-   OH-            4.189e-007  3.190e-007    -6.378    -6.496    -0.118     -3.73
-   H+             3.831e-008  3.162e-008    -7.417    -7.500    -0.083      0.00
-   H2O            5.551e+001  9.966e-001     1.744    -0.001     0.000     18.07
-H(0)         0.000e+000
-   H2             0.000e+000  0.000e+000   -42.635   -42.625     0.010     28.61
-N(-3)        0.000e+000
-   NH4+           0.000e+000  0.000e+000   -54.812   -54.940    -0.128     18.17
-   NH3            0.000e+000  0.000e+000   -56.694   -56.684     0.010     24.46
-N(0)         5.762e-008
-   N2             2.881e-008  2.948e-008    -7.540    -7.530     0.010     29.29
-N(3)         1.250e-012
-   NO2-           1.250e-012  9.415e-013   -11.903   -12.026    -0.123     25.24
-N(5)         1.000e-001
-   NO3-           1.000e-001  7.534e-002    -1.000    -1.123    -0.123     29.81
-Na           9.988e-002
-   Na+            9.988e-002  7.841e-002    -1.001    -1.106    -0.105     -1.09
-   NaOH           2.444e-018  2.501e-018   -17.612   -17.602     0.010     (0)  
-O(0)         1.437e-007
-   O2             7.184e-008  7.352e-008    -7.144    -7.134     0.010     30.40
-Zn           4.944e-005
-   Zn+2           4.841e-005  1.821e-005    -4.315    -4.740    -0.425    -23.59
-   ZnOH+          8.055e-007  6.292e-007    -6.094    -6.201    -0.107     (0)  
-   Zn(OH)2        2.225e-007  2.277e-007    -6.653    -6.643     0.010     (0)  
-   Zn(OH)3-       2.905e-011  2.269e-011   -10.537   -10.644    -0.107     (0)  
-   Zn(OH)4-2      3.043e-016  1.133e-016   -15.517   -15.946    -0.429     (0)  
-
-------------------------------Saturation indices-------------------------------
-
-	Phase               SI   log IAP   log K(298 K,   1 atm)
-
-	Fix_H+           -7.50     -7.50    0.00  H+
-	H2(g)           -39.52    -42.62   -3.10  H2
-	H2O(g)           -1.50     -0.00    1.50  H2O
-	N2(g)            -4.35     -7.53   -3.18  N2
-	NH3(g)          -58.48    -56.68    1.80  NH3
-	O2(g)            -4.24     -7.13   -2.89  O2
-	Zn(OH)2(e)       -1.24     10.26   11.50  Zn(OH)2
-
-
-------------------
-End of simulation.
-------------------
-
--------------------------------------
-Reading input data for simulation 31.
--------------------------------------
-
-	USE solution 2
-	 USE surface 1
-	EQUILIBRIUM_PHASES 1
-	   Fix_H+ -7.7500e+000 NaOH 10.0
-	END
------------------------------------------
-Beginning of batch-reaction calculations.
------------------------------------------
-
-Reaction step 1.
-
-Using solution 2.	
-Using surface 1.	
-Using pure phase assemblage 1.	
-
--------------------------------Phase assemblage--------------------------------
-
-                                                      Moles in assemblage
-Phase               SI  log IAP  log K(T, P)   Initial       Final       Delta
-
-Fix_H+           -7.75    -7.75      0.00
-	 NaOH               is reactant      1.000e+001  1.000e+001 -9.247e-005
-
-------------------------------Surface composition------------------------------
-
-Hfo           
-	 2.080e-005  Surface charge, eq
-	 3.717e-002  sigma, C/m**2
-	 4.535e-002  psi, V
-	-1.765e+000  -F*psi/RT
-	 1.711e-001  exp(-F*psi/RT)
-	 6.000e+002  specific area, m**2/g
-	 5.400e+001  m**2 for  9.000e-002 g
-
-
-Hfo_s         
-	 5.000e-006  moles
-	                                   Mole                     Log
-	Species               Moles    Fraction    Molality    Molality
-
-	Hfo_sOZn+        4.987e-006       0.997  4.987e-006      -5.302
-	Hfo_sOH          8.387e-009       0.002  8.387e-009      -8.076
-	Hfo_sO-          4.171e-009       0.001  4.171e-009      -8.380
-	Hfo_sOH2+        3.863e-010       0.000  3.863e-010      -9.413
-
-Hfo_w         
-	 2.000e-004  moles
-	                                   Mole                     Log
-	Species               Moles    Fraction    Molality    Molality
-
-	Hfo_wOH          9.233e-005       0.462  9.233e-005      -4.035
-	Hfo_wOZn+        5.749e-005       0.287  5.749e-005      -4.240
-	Hfo_wO-          4.592e-005       0.230  4.592e-005      -4.338
-	Hfo_wOH2+        4.253e-006       0.021  4.253e-006      -5.371
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	N                1.000e-001  1.000e-001
-	Na               9.991e-002  9.991e-002
-	Zn               3.752e-005  3.752e-005
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   7.750      Charge balance
-                                       pe  =  11.952      Adjusted to redox equilibrium
-       Specific Conductance (uS/cm, 25 oC) = 10339
-                          Density (g/cm3)  =   1.00265
-                               Volume (L)  =   1.00584
-                        Activity of water  =   0.997
-                           Ionic strength  =  1.000e-001
-                       Mass of water (kg)  =  1.000e+000
-                 Total alkalinity (eq/kg)  =  2.832e-006
-                    Total carbon (mol/kg)  =  0.000e+000
-                       Total CO2 (mol/kg)  =  0.000e+000
-                      Temperature (deg C)  =  25.00
-                  Electrical balance (eq)  = -2.080e-005
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.01
-                               Iterations  =  25
-                                  Total H  = 1.110126e+002
-                                  Total O  = 5.580632e+001
-
-----------------------------Distribution of species----------------------------
-
-                                               Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
-
-   OH-            7.448e-007  5.672e-007    -6.128    -6.246    -0.118     -3.73
-   H+             2.155e-008  1.778e-008    -7.667    -7.750    -0.083      0.00
-   H2O            5.551e+001  9.966e-001     1.744    -0.001     0.000     18.07
-H(0)         0.000e+000
-   H2             0.000e+000  0.000e+000   -42.563   -42.553     0.010     28.61
-N(-3)        0.000e+000
-   NH4+           0.000e+000  0.000e+000   -55.027   -55.155    -0.128     18.17
-   NH3            0.000e+000  0.000e+000   -56.659   -56.649     0.010     24.46
-N(0)         4.139e-008
-   N2             2.070e-008  2.118e-008    -7.684    -7.674     0.010     29.29
-N(3)         1.473e-012
-   NO2-           1.473e-012  1.109e-012   -11.832   -11.955    -0.123     25.24
-N(5)         1.000e-001
-   NO3-           1.000e-001  7.534e-002    -1.000    -1.123    -0.123     29.81
-Na           9.991e-002
-   Na+            9.991e-002  7.844e-002    -1.000    -1.105    -0.105     -1.09
-   NaOH           4.348e-018  4.449e-018   -17.362   -17.352     0.010     (0)  
-O(0)         1.035e-007
-   O2             5.174e-008  5.295e-008    -7.286    -7.276     0.010     30.40
-Zn           3.752e-005
-   Zn+2           3.594e-005  1.352e-005    -4.444    -4.869    -0.425    -23.59
-   ZnOH+          1.063e-006  8.307e-007    -5.973    -6.081    -0.107     (0)  
-   Zn(OH)2        5.223e-007  5.345e-007    -6.282    -6.272     0.010     (0)  
-   Zn(OH)3-       1.213e-010  9.473e-011    -9.916   -10.024    -0.107     (0)  
-   Zn(OH)4-2      2.259e-015  8.414e-016   -14.646   -15.075    -0.429     (0)  
-
-------------------------------Saturation indices-------------------------------
-
-	Phase               SI   log IAP   log K(298 K,   1 atm)
-
-	Fix_H+           -7.75     -7.75    0.00  H+
-	H2(g)           -39.45    -42.55   -3.10  H2
-	H2O(g)           -1.50     -0.00    1.50  H2O
-	N2(g)            -4.50     -7.67   -3.18  N2
-	NH3(g)          -58.45    -56.65    1.80  NH3
-	O2(g)            -4.38     -7.28   -2.89  O2
-	Zn(OH)2(e)       -0.87     10.63   11.50  Zn(OH)2
-
-
-------------------
-End of simulation.
-------------------
-
--------------------------------------
-Reading input data for simulation 32.
--------------------------------------
-
-	USE solution 2
-	 USE surface 1
-	EQUILIBRIUM_PHASES 1
-	   Fix_H+           -8 NaOH 10.0
-	END
------------------------------------------
-Beginning of batch-reaction calculations.
------------------------------------------
-
-Reaction step 1.
-
-Using solution 2.	
-Using surface 1.	
-Using pure phase assemblage 1.	
-
--------------------------------Phase assemblage--------------------------------
-
-                                                      Moles in assemblage
-Phase               SI  log IAP  log K(T, P)   Initial       Final       Delta
-
-Fix_H+           -8.00    -8.00      0.00
-	 NaOH               is reactant      1.000e+001  1.000e+001 -1.167e-004
-
-------------------------------Surface composition------------------------------
-
-Hfo           
-	 1.854e-005  Surface charge, eq
-	 3.313e-002  sigma, C/m**2
-	 4.129e-002  psi, V
-	-1.607e+000  -F*psi/RT
-	 2.004e-001  exp(-F*psi/RT)
-	 6.000e+002  specific area, m**2/g
-	 5.400e+001  m**2 for  9.000e-002 g
-
-
-Hfo_s         
-	 5.000e-006  moles
-	                                   Mole                     Log
-	Species               Moles    Fraction    Molality    Molality
-
-	Hfo_sOZn+        4.990e-006       0.998  4.990e-006      -5.302
-	Hfo_sOH          5.759e-009       0.001  5.759e-009      -8.240
-	Hfo_sO-          4.349e-009       0.001  4.349e-009      -8.362
-	Hfo_sOH2+        1.747e-010       0.000  1.747e-010      -9.758
-
-Hfo_w         
-	 2.000e-004  moles
-	                                   Mole                     Log
-	Species               Moles    Fraction    Molality    Molality
-
-	Hfo_wOH          7.427e-005       0.371  7.427e-005      -4.129
-	Hfo_wOZn+        6.739e-005       0.337  6.739e-005      -4.171
-	Hfo_wO-          5.609e-005       0.280  5.609e-005      -4.251
-	Hfo_wOH2+        2.253e-006       0.011  2.253e-006      -5.647
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	N                1.000e-001  1.000e-001
-	Na               9.993e-002  9.993e-002
-	Zn               2.762e-005  2.762e-005
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   8.000      Charge balance
-                                       pe  =  11.666      Adjusted to redox equilibrium
-       Specific Conductance (uS/cm, 25 oC) = 10340
-                          Density (g/cm3)  =   1.00265
-                               Volume (L)  =   1.00584
-                        Activity of water  =   0.997
-                           Ionic strength  =  1.000e-001
-                       Mass of water (kg)  =  1.000e+000
-                 Total alkalinity (eq/kg)  =  4.948e-006
-                    Total carbon (mol/kg)  =  0.000e+000
-                       Total CO2 (mol/kg)  =  0.000e+000
-                      Temperature (deg C)  =  25.00
-                  Electrical balance (eq)  = -1.854e-005
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.01
-                               Iterations  =  24
-                                  Total H  = 1.110127e+002
-                                  Total O  = 5.580635e+001
-
-----------------------------Distribution of species----------------------------
-
-                                               Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
-
-   OH-            1.325e-006  1.009e-006    -5.878    -5.996    -0.118     -3.73
-   H+             1.212e-008  1.000e-008    -7.917    -8.000    -0.083      0.00
-   H2O            5.551e+001  9.966e-001     1.744    -0.001     0.000     18.07
-H(0)         0.000e+000
-   H2             0.000e+000  0.000e+000   -42.492   -42.482     0.010     28.61
-N(-3)        0.000e+000
-   NH4+           0.000e+000  0.000e+000   -55.241   -55.369    -0.128     18.17
-   NH3            0.000e+000  0.000e+000   -56.624   -56.614     0.010     24.46
-N(0)         2.980e-008
-   N2             1.490e-008  1.525e-008    -7.827    -7.817     0.010     29.29
-N(3)         1.736e-012
-   NO2-           1.736e-012  1.308e-012   -11.760   -11.883    -0.123     25.24
-N(5)         1.000e-001
-   NO3-           1.000e-001  7.534e-002    -1.000    -1.123    -0.123     29.81
-Na           9.993e-002
-   Na+            9.993e-002  7.845e-002    -1.000    -1.105    -0.105     -1.09
-   NaOH           7.734e-018  7.914e-018   -17.112   -17.102     0.010     (0)  
-O(0)         7.447e-008
-   O2             3.724e-008  3.810e-008    -7.429    -7.419     0.010     30.40
-Zn           2.762e-005
-   Zn+2           2.514e-005  9.458e-006    -4.600    -5.024    -0.425    -23.59
-   ZnOH+          1.323e-006  1.033e-006    -5.878    -5.986    -0.107     (0)  
-   Zn(OH)2        1.156e-006  1.183e-006    -5.937    -5.927     0.010     (0)  
-   Zn(OH)3-       4.771e-010  3.727e-010    -9.321    -9.429    -0.107     (0)  
-   Zn(OH)4-2      1.581e-014  5.887e-015   -13.801   -14.230    -0.429     (0)  
-
-------------------------------Saturation indices-------------------------------
-
-	Phase               SI   log IAP   log K(298 K,   1 atm)
-
-	Fix_H+           -8.00     -8.00    0.00  H+
-	H2(g)           -39.38    -42.48   -3.10  H2
-	H2O(g)           -1.50     -0.00    1.50  H2O
-	N2(g)            -4.64     -7.82   -3.18  N2
-	NH3(g)          -58.41    -56.61    1.80  NH3
-	O2(g)            -4.53     -7.42   -2.89  O2
-	Zn(OH)2(e)       -0.53     10.97   11.50  Zn(OH)2
-
-
-------------------
-End of simulation.
-------------------
-
--------------------------------------
-Reading input data for simulation 33.
--------------------------------------
-
-	END
-------------------
-End of simulation.
-------------------
-
--------------------------------------
-Reading input data for simulation 34.
--------------------------------------
-
--------------------------------
-End of Run after 1.058 Seconds.
--------------------------------
-
diff --git a/examples_pc/ex8.sel b/examples_pc/ex8.sel
deleted file mode 100644
index c1e22320..00000000
--- a/examples_pc/ex8.sel
+++ /dev/null
@@ -1,27 +0,0 @@
-         sim	       state	        soln	      dist_x	        time	        step	          pH	          pe	    reaction	        temp	         Alk	          mu	    mass_H2O	      charge	     pct_err	      m_Zn+2	 m_Hfo_wOZn+	 m_Hfo_sOZn+	
-           5	       react	           1	         -99	           0	           1	           5	     15.0946	         -99	      25.000	-1.21142e-005	   0.0999427	    0.999998	-0.000112255	  -0.0561601	 9.9667e-008	 1.3174e-011	 3.1450e-010	
-           6	       react	           1	         -99	           0	           1	        5.25	     14.8088	         -99	      25.000	-6.81073e-006	   0.0999508	    0.999998	-9.66739e-005	  -0.0483609	 9.9094e-008	 3.6062e-011	 8.6083e-010	
-           7	       react	           1	         -99	           0	           1	         5.5	     14.5231	         -99	      25.000	-3.8271e-006	   0.0999584	    0.999998	-8.21357e-005	  -0.0410851	 9.7570e-008	 9.7072e-011	 2.3165e-009	
-           8	       react	           1	         -99	           0	           1	        5.75	     14.2374	         -99	      25.000	-2.14703e-006	   0.0999652	    0.999999	-6.88825e-005	  -0.0344533	 9.3666e-008	 2.5380e-010	 6.0522e-009	
-           9	       react	           1	         -99	           0	           1	           6	     13.9517	         -99	      25.000	-1.19828e-006	   0.0999713	    0.999999	-5.70006e-005	  -0.0285086	 8.4496e-008	 6.2324e-010	 1.4836e-008	
-          10	       react	           1	         -99	           0	           1	        6.25	      13.666	         -99	      25.000	-6.57701e-007	   0.0999766	    0.999999	-4.64735e-005	  -0.0232422	 6.6729e-008	 1.3432e-009	 3.1864e-008	
-          11	       react	           1	         -99	           0	           1	         6.5	     13.3802	         -99	      25.000	-3.41177e-007	   0.0999813	    0.999999	-3.7219e-005	   -0.018613	 4.2359e-008	 2.3391e-009	 5.5230e-008	
-          12	       react	           1	         -99	           0	           1	        6.75	     13.0945	         -99	      25.000	-1.40904e-007	   0.0999854	    0.999999	-2.91148e-005	  -0.0145595	 2.1076e-008	 3.2169e-009	 7.5642e-008	
-          13	       react	           1	         -99	           0	           1	           7	     12.8088	         -99	      25.000	1.13439e-008	   0.0999891	           1	-2.20135e-005	   -0.011008	 8.7607e-009	 3.7285e-009	 8.7461e-008	
-          14	       react	           1	         -99	           0	           1	        7.25	     12.5231	         -99	      25.000	1.67438e-007	   0.0999923	           1	-1.57484e-005	  -0.0078748	 3.3044e-009	 3.9562e-009	 9.2704e-008	
-          15	       react	           1	         -99	           0	           1	         7.5	     12.2374	         -99	      25.000	3.80557e-007	   0.0999953	           1	-1.01328e-005	 -0.00506666	 1.1918e-009	 4.0447e-009	 9.4738e-008	
-          16	       react	           1	         -99	           0	           1	        7.75	     11.9517	         -99	      25.000	7.23295e-007	   0.0999982	           1	-4.96214e-006	 -0.00248112	 4.2167e-010	 4.0771e-009	 9.5483e-008	
-          17	       react	           1	         -99	           0	           1	           8	      11.666	         -99	      25.000	 1.3124e-006	    0.100001	           1	-1.7871e-008	-8.9354e-006	 1.4817e-010	 4.0887e-009	 9.5749e-008	
-          20	       react	           2	         -99	           0	           1	           5	     15.0945	         -99	      25.000	-1.21096e-005	    0.100042	    0.999998	-0.000112354	  -0.0562096	 9.9686e-005	 1.3167e-008	 2.9577e-007	
-          21	       react	           2	         -99	           0	           1	        5.25	     14.8088	         -99	      25.000	-6.80176e-006	     0.10005	    0.999998	-9.68903e-005	  -0.0484692	 9.9221e-005	 3.6026e-008	 7.3398e-007	
-          22	       react	           2	         -99	           0	           1	         5.5	     14.5231	         -99	      25.000	-3.81085e-006	    0.100056	    0.999998	-8.25933e-005	   -0.041314	 9.8302e-005	 9.7147e-008	 1.5849e-006	
-          23	       react	           2	         -99	           0	           1	        5.75	     14.2374	         -99	      25.000	-2.1182e-006	    0.100062	    0.999999	-6.96993e-005	   -0.034862	 9.6949e-005	 2.5852e-007	 2.7639e-006	
-          24	       react	           2	         -99	           0	           1	           6	     13.9517	         -99	      25.000	-1.14729e-006	    0.100066	    0.999999	-5.82072e-005	  -0.0291122	 9.5439e-005	 6.8198e-007	 3.8284e-006	
-          25	       react	           2	         -99	           0	           1	        6.25	      13.666	         -99	      25.000	-5.67452e-007	    0.100069	    0.999999	-4.8109e-005	  -0.0240603	 9.3655e-005	 1.7788e-006	 4.4775e-006	
-          26	       react	           2	         -99	           0	           1	         6.5	     13.3802	         -99	      25.000	-1.82222e-007	    0.100071	           1	-3.95664e-005	  -0.0197871	 9.0590e-005	 4.4736e-006	 4.7812e-006	
-          27	       react	           2	         -99	           0	           1	        6.75	     13.0945	         -99	      25.000	1.33839e-007	    0.100068	           1	-3.28748e-005	  -0.0164401	 8.4578e-005	 1.0254e-005	 4.9050e-006	
-          28	       react	           2	         -99	           0	           1	           7	     12.8088	         -99	      25.000	 4.7235e-007	     0.10006	           1	-2.81879e-005	  -0.0140959	 7.4599e-005	 2.0021e-005	 4.9534e-006	
-          29	       react	           2	         -99	           0	           1	        7.25	     12.5231	         -99	      25.000	9.25371e-007	    0.100049	           1	-2.51184e-005	  -0.0125608	 6.1808e-005	 3.2551e-005	 4.9732e-006	
-          30	       react	           2	         -99	           0	           1	         7.5	     12.2373	         -99	      25.000	1.63108e-006	    0.100037	           1	-2.28778e-005	  -0.0114402	 4.8410e-005	 4.5580e-005	 4.9823e-006	
-          31	       react	           2	         -99	           0	           1	        7.75	     11.9517	         -99	      25.000	2.83165e-006	    0.100026	           1	-2.08025e-005	  -0.0104023	 3.5937e-005	 5.7490e-005	 4.9870e-006	
-          32	       react	           2	         -99	           0	           1	           8	      11.666	         -99	      25.000	4.94809e-006	    0.100017	           1	-1.85413e-005	 -0.00927139	 2.5143e-005	 6.7388e-005	 4.9897e-006	
diff --git a/examples_pc/ex9.out b/examples_pc/ex9.out
deleted file mode 100644
index eb429e1b..00000000
--- a/examples_pc/ex9.out
+++ /dev/null
@@ -1,1336 +0,0 @@
-   Input file: ..\examples\ex9
-  Output file: ex9.out
-Database file: ..\database\phreeqc.dat
-
-------------------
-Reading data base.
-------------------
-
-	SOLUTION_MASTER_SPECIES
-	SOLUTION_SPECIES
-	PHASES
-	EXCHANGE_MASTER_SPECIES
-	EXCHANGE_SPECIES
-	SURFACE_MASTER_SPECIES
-	SURFACE_SPECIES
-	RATES
-	END
-------------------------------------
-Reading input data for simulation 1.
-------------------------------------
-
-	TITLE Example 9.--Kinetically controlled oxidation of ferrous 
-	                  iron. Decoupled valence states of iron.
-	SOLUTION_MASTER_SPECIES
-	Fe_di              Fe_di+2    0.0     Fe_di              55.847
-	Fe_tri             Fe_tri+3   0.0     Fe_tri             55.847
-	SOLUTION_SPECIES
-	Fe_di+2 = Fe_di+2
-	        log_k   0.0
-	Fe_tri+3 = Fe_tri+3
-	        log_k   0.0
-	Fe_di+2 + H2O = Fe_diOH+ + H+
-	        log_k   -9.5
-	        delta_h 13.20   kcal
-	Fe_di+2 + Cl- = Fe_diCl+
-	        log_k   0.14
-	Fe_di+2 + CO3-2 = Fe_diCO3
-	        log_k   4.38
-	Fe_di+2 + HCO3- = Fe_diHCO3+
-	        log_k   2.0
-	Fe_di+2 + SO4-2 = Fe_diSO4
-	        log_k   2.25
-	        delta_h 3.230   kcal
-	Fe_di+2 + HSO4- = Fe_diHSO4+
-	        log_k   1.08
-	Fe_di+2 + 2HS- = Fe_di(HS)2
-	        log_k   8.95
-	Fe_di+2 + 3HS- = Fe_di(HS)3-
-	        log_k   10.987
-	Fe_di+2 + HPO4-2 = Fe_diHPO4
-	        log_k   3.6
-	Fe_di+2 + H2PO4- = Fe_diH2PO4+
-	        log_k   2.7
-	Fe_di+2 + F- = Fe_diF+
-	        log_k   1.0
-	Fe_tri+3 + H2O = Fe_triOH+2 + H+
-	        log_k   -2.19
-	        delta_h 10.4    kcal
-	Fe_tri+3 + 2 H2O = Fe_tri(OH)2+ + 2 H+
-	        log_k   -5.67
-	        delta_h 17.1    kcal
-	Fe_tri+3 + 3 H2O = Fe_tri(OH)3 + 3 H+
-	        log_k   -12.56
-	        delta_h 24.8    kcal
-	Fe_tri+3 + 4 H2O = Fe_tri(OH)4- + 4 H+
-	        log_k   -21.6
-	        delta_h 31.9    kcal
-	2 Fe_tri+3 + 2 H2O = Fe_tri2(OH)2+4 + 2 H+
-	        log_k   -2.95
-	        delta_h 13.5    kcal
-	3 Fe_tri+3 + 4 H2O = Fe_tri3(OH)4+5 + 4 H+
-	        log_k   -6.3
-	        delta_h 14.3    kcal
-	Fe_tri+3 + Cl- = Fe_triCl+2
-	        log_k   1.48
-	        delta_h 5.6     kcal
-	Fe_tri+3 + 2 Cl- = Fe_triCl2+
-	        log_k   2.13
-	Fe_tri+3 + 3 Cl- = Fe_triCl3
-	        log_k   1.13
-	Fe_tri+3 + SO4-2 = Fe_triSO4+
-	        log_k   4.04
-	        delta_h 3.91    kcal
-	Fe_tri+3 + HSO4- = Fe_triHSO4+2
-	        log_k   2.48
-	Fe_tri+3 + 2 SO4-2 = Fe_tri(SO4)2-
-	        log_k   5.38
-	        delta_h 4.60    kcal
-	Fe_tri+3 + HPO4-2 = Fe_triHPO4+
-	        log_k   5.43
-	        delta_h 5.76    kcal
-	Fe_tri+3 + H2PO4- = Fe_triH2PO4+2
-	        log_k   5.43
-	Fe_tri+3 + F- = Fe_triF+2
-	        log_k   6.2
-	        delta_h 2.7     kcal
-	Fe_tri+3 + 2 F- = Fe_triF2+
-	        log_k   10.8
-	        delta_h 4.8     kcal
-	Fe_tri+3 + 3 F- = Fe_triF3
-	        log_k   14.0
-	        delta_h 5.4     kcal
-	PHASES
-	Goethite
-	        Fe_triOOH + 3 H+ = Fe_tri+3 + 2 H2O
-	        log_k   -1.0
-	END
------
-TITLE
------
-
- Example 9.--Kinetically controlled oxidation of ferrous 
-                  iron. Decoupled valence states of iron.
-
-------------------
-End of simulation.
-------------------
-
-------------------------------------
-Reading input data for simulation 2.
-------------------------------------
-
-	SOLUTION 1
-	        pH  7.0
-	        pe 10.0  O2(g) -0.67
-	        Fe_di  0.1
-	        Na  10.
-	        Cl  10.  charge
-	EQUILIBRIUM_PHASES 1
-	        O2(g)           -0.67
-	RATES
-	Fe_di_ox
-	  start
-	  10  Fe_di = TOT("Fe_di")
-	  20  if (Fe_di <= 0) then goto 200
-	  30  p_o2 = SR("O2(g)")
-	  40  moles = (2.91e-9 + 1.33e12 * (ACT("OH-"))^2 * p_o2) * Fe_di * TIME
-	  200 SAVE moles
-	  end
-	KINETICS 1
-	Fe_di_ox
-	        formula  Fe_di  -1.0  Fe_tri  1.0
-	        steps 100 400 3100 10800 21600 5.04e4 8.64e4 1.728e5 1.728e5 1.728e5 1.728e5 
-	        step_divide 1e-4
-	INCREMENTAL_REACTIONS true
-	SELECTED_OUTPUT
-	        file ex9.sel
-	        reset false
-	USER_PUNCH
-	        headings Days  Fe(2)  Fe(3)  pH  si_goethite
-	  10 PUNCH SIM_TIME / 3600 / 24, TOT("Fe_di")*1e6, TOT("Fe_tri")*1e6, -LA("H+"),            SI("Goethite")
-	USER_GRAPH Example 9
-	        -headings _time_ Fe(2) Fe(3) pH
-	        -chart_title "Oxidation of Ferrous Iron"
-	        -axis_titles "Time, in days" "Micromole per kilogram water" "pH"
-	        -axis_scale secondary_y_axis 4.0 7.0 1.0 0.5
-	  -start
-	  10 GRAPH_X TOTAL_TIME / 3600 / 24 
-	  20 GRAPH_Y TOT("Fe_tri")*1e6, TOT("Fe_di")*1e6 
-	  30 GRAPH_SY -LA("H+")
-	  -end
-	END
--------------------------------------------
-Beginning of initial solution calculations.
--------------------------------------------
-
-Initial solution 1.	
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	Cl               1.020e-002  1.020e-002  Charge balance
-	Fe_di            1.000e-004  1.000e-004
-	Na               1.000e-002  1.000e-002
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   7.000    
-                                       pe  =  13.629      Equilibrium with O2(g)
-       Specific Conductance (uS/cm, 25 oC) = 1199
-                          Density (g/cm3)  =   0.99747
-                               Volume (L)  =   1.00315
-                        Activity of water  =   1.000
-                           Ionic strength  =  1.030e-002
-                       Mass of water (kg)  =  1.000e+000
-                 Total alkalinity (eq/kg)  =  2.313e-007
-                    Total carbon (mol/kg)  =  0.000e+000
-                       Total CO2 (mol/kg)  =  0.000e+000
-                      Temperature (deg C)  =  25.00
-                  Electrical balance (eq)  =  3.500e-018
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
-                               Iterations  =   9
-                                  Total H  = 1.110124e+002
-                                  Total O  = 5.550676e+001
-
-----------------------------Distribution of species----------------------------
-
-                                               Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
-
-   OH-            1.126e-007  1.012e-007    -6.949    -6.995    -0.046     -4.03
-   H+             1.096e-007  1.000e-007    -6.960    -7.000    -0.040      0.00
-   H2O            5.551e+001  9.997e-001     1.744    -0.000     0.000     18.07
-Cl           1.020e-002
-   Cl-            1.020e-002  9.174e-003    -1.991    -2.037    -0.046     18.14
-   Fe_diCl+       9.148e-007  8.240e-007    -6.039    -6.084    -0.045     (0)  
-Fe_di        1.000e-004
-   Fe_di+2        9.886e-005  6.507e-005    -4.005    -4.187    -0.182     (0)  
-   Fe_diCl+       9.148e-007  8.240e-007    -6.039    -6.084    -0.045     (0)  
-   Fe_diOH+       2.284e-007  2.057e-007    -6.641    -6.687    -0.045     (0)  
-H(0)         0.000e+000
-   H2             0.000e+000  0.000e+000   -44.410   -44.409     0.001     28.61
-Na           1.000e-002
-   Na+            1.000e-002  9.022e-003    -2.000    -2.045    -0.045     -1.31
-   NaOH           9.106e-020  9.128e-020   -19.041   -19.040     0.001     (0)  
-O(0)         5.465e-004
-   O2             2.732e-004  2.739e-004    -3.563    -3.562     0.001     30.40
-
-------------------------------Saturation indices-------------------------------
-
-	Phase               SI   log IAP   log K(298 K,   1 atm)
-
-	H2(g)           -41.31    -44.41   -3.10  H2
-	H2O(g)           -1.50     -0.00    1.50  H2O
-	Halite           -5.65     -4.08    1.57  NaCl
-	O2(g)            -0.67     -3.56   -2.89  O2	 Pressure   0.2 atm, phi 1.000.
-
-
------------------------------------------
-Beginning of batch-reaction calculations.
------------------------------------------
-
-Reaction step 1.
-
-WARNING: Negative moles in solution for Fe_tri, -6.101497e-006. Recovering...
-WARNING: Negative moles in solution for Fe_tri, -1.392301e-006. Recovering...
-Using solution 1.	
-Using pure phase assemblage 1.	
-Using kinetics 1.	
-
-Kinetics 1.	
-
-	Time step: 100 seconds  (Incremented time: 100 seconds)
-
-	Rate name       Delta Moles Total Moles   Reactant        Coefficient
-
-	Fe_di_ox        -1.066e-006  1.000e+000   Fe_di                    -1
-	                                          Fe_tri                    1
-
--------------------------------Phase assemblage--------------------------------
-
-                                                      Moles in assemblage
-Phase               SI  log IAP  log K(T, P)   Initial       Final       Delta
-
-O2(g)            -0.67    -3.56     -2.89   1.000e+001  1.000e+001 -2.665e-007
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	Cl               1.020e-002  1.020e-002
-	Fe_di            9.893e-005  9.893e-005
-	Fe_tri           1.066e-006  1.066e-006
-	Na               1.000e-002  1.000e-002
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   6.044      Charge balance
-                                       pe  =  14.585      Adjusted to redox equilibrium
-       Specific Conductance (uS/cm, 25 oC) = 1199
-                          Density (g/cm3)  =   0.99747
-                               Volume (L)  =   1.00315
-                        Activity of water  =   1.000
-                           Ionic strength  =  1.030e-002
-                       Mass of water (kg)  =  1.000e+000
-                 Total alkalinity (eq/kg)  =  1.297e-006
-                    Total carbon (mol/kg)  =  0.000e+000
-                       Total CO2 (mol/kg)  =  0.000e+000
-                      Temperature (deg C)  =  25.00
-                  Electrical balance (eq)  = -5.102e-017
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  = 248
-                                  Total H  = 1.110124e+002
-                                  Total O  = 5.550676e+001
-
-----------------------------Distribution of species----------------------------
-
-                                               Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
-
-   H+             9.895e-007  9.029e-007    -6.005    -6.044    -0.040      0.00
-   OH-            1.247e-008  1.121e-008    -7.904    -7.951    -0.046     -4.03
-   H2O            5.551e+001  9.997e-001     1.744    -0.000     0.000     18.07
-Cl           1.020e-002
-   Cl-            1.020e-002  9.174e-003    -1.991    -2.037    -0.046     18.14
-   Fe_diCl+       9.069e-007  8.169e-007    -6.042    -6.088    -0.045     (0)  
-   Fe_triCl+2     1.362e-013  8.965e-014   -12.866   -13.047    -0.182     (0)  
-   Fe_triCl2+     4.079e-015  3.674e-015   -14.389   -14.435    -0.045     (0)  
-   Fe_triCl3      3.362e-018  3.370e-018   -17.473   -17.472     0.001     (0)  
-Fe_di        9.893e-005
-   Fe_di+2        9.800e-005  6.450e-005    -4.009    -4.190    -0.182     (0)  
-   Fe_diCl+       9.069e-007  8.169e-007    -6.042    -6.088    -0.045     (0)  
-   Fe_diOH+       2.507e-008  2.259e-008    -7.601    -7.646    -0.045     (0)  
-Fe_tri       1.066e-006
-   Fe_tri(OH)2+   9.416e-007  8.481e-007    -6.026    -6.072    -0.045     (0)  
-   Fe_tri(OH)3    1.207e-007  1.210e-007    -6.918    -6.917     0.001     (0)  
-   Fe_triOH+2     3.514e-009  2.313e-009    -8.454    -8.636    -0.182     (0)  
-   Fe_tri(OH)4-   1.356e-010  1.221e-010    -9.868    -9.913    -0.045     (0)  
-   Fe_tri+3       8.292e-013  3.236e-013   -12.081   -12.490    -0.409     (0)  
-   Fe_triCl+2     1.362e-013  8.965e-014   -12.866   -13.047    -0.182     (0)  
-   Fe_triCl2+     4.079e-015  3.674e-015   -14.389   -14.435    -0.045     (0)  
-   Fe_tri2(OH)2+4  7.673e-016  1.440e-016   -15.115   -15.842    -0.727     (0)  
-   Fe_triCl3      3.362e-018  3.370e-018   -17.473   -17.472     0.001     (0)  
-   Fe_tri3(OH)4+5  3.484e-019  2.552e-020   -18.458   -19.593    -1.135     (0)  
-H(0)         0.000e+000
-   H2             0.000e+000  0.000e+000   -44.410   -44.409     0.001     28.61
-Na           1.000e-002
-   Na+            1.000e-002  9.022e-003    -2.000    -2.045    -0.045     -1.31
-   NaOH           1.009e-020  1.011e-020   -19.996   -19.995     0.001     (0)  
-O(0)         5.465e-004
-   O2             2.732e-004  2.739e-004    -3.563    -3.562     0.001     30.40
-
-------------------------------Saturation indices-------------------------------
-
-	Phase               SI   log IAP   log K(298 K,   1 atm)
-
-	Goethite          6.64      5.64   -1.00  Fe_triOOH
-	H2(g)           -41.31    -44.41   -3.10  H2
-	H2O(g)           -1.50     -0.00    1.50  H2O
-	Halite           -5.65     -4.08    1.57  NaCl
-	O2(g)            -0.67     -3.56   -2.89  O2	 Pressure   0.2 atm, phi 1.000.
-
-
-Reaction step 2.
-
-Using solution 1.	
-Using pure phase assemblage 1.	
-Using kinetics 1.	
-
-Kinetics 1.	
-
-	Time step: 400 seconds  (Incremented time: 500 seconds)
-
-	Rate name       Delta Moles Total Moles   Reactant        Coefficient
-
-	Fe_di_ox        -7.416e-007  1.000e+000   Fe_di                    -1
-	                                          Fe_tri                    1
-
--------------------------------Phase assemblage--------------------------------
-
-                                                      Moles in assemblage
-Phase               SI  log IAP  log K(T, P)   Initial       Final       Delta
-
-O2(g)            -0.67    -3.56     -2.89   1.000e+001  1.000e+001 -1.854e-007
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	Cl               1.020e-002  1.020e-002
-	Fe_di            9.819e-005  9.819e-005
-	Fe_tri           1.808e-006  1.808e-006
-	Na               1.000e-002  1.000e-002
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   5.807      Charge balance
-                                       pe  =  14.823      Adjusted to redox equilibrium
-       Specific Conductance (uS/cm, 25 oC) = 1199
-                          Density (g/cm3)  =   0.99747
-                               Volume (L)  =   1.00315
-                        Activity of water  =   1.000
-                           Ionic strength  =  1.030e-002
-                       Mass of water (kg)  =  1.000e+000
-                 Total alkalinity (eq/kg)  =  2.039e-006
-                    Total carbon (mol/kg)  =  0.000e+000
-                       Total CO2 (mol/kg)  =  0.000e+000
-                      Temperature (deg C)  =  25.00
-                  Electrical balance (eq)  = -4.712e-017
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  40
-                                  Total H  = 1.110124e+002
-                                  Total O  = 5.550676e+001
-
-----------------------------Distribution of species----------------------------
-
-                                               Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
-
-   H+             1.711e-006  1.561e-006    -5.767    -5.807    -0.040      0.00
-   OH-            7.211e-009  6.481e-009    -8.142    -8.188    -0.046     -4.03
-   H2O            5.551e+001  9.997e-001     1.744    -0.000     0.000     18.07
-Cl           1.020e-002
-   Cl-            1.020e-002  9.174e-003    -1.991    -2.037    -0.046     18.14
-   Fe_diCl+       9.002e-007  8.108e-007    -6.046    -6.091    -0.045     (0)  
-   Fe_triCl+2     7.235e-013  4.762e-013   -12.141   -12.322    -0.182     (0)  
-   Fe_triCl2+     2.167e-014  1.951e-014   -13.664   -13.710    -0.045     (0)  
-   Fe_triCl3      1.786e-017  1.790e-017   -16.748   -16.747     0.001     (0)  
-Fe_di        9.819e-005
-   Fe_di+2        9.728e-005  6.403e-005    -4.012    -4.194    -0.182     (0)  
-   Fe_diCl+       9.002e-007  8.108e-007    -6.046    -6.091    -0.045     (0)  
-   Fe_diOH+       1.439e-008  1.296e-008    -7.842    -7.887    -0.045     (0)  
-Fe_tri       1.808e-006
-   Fe_tri(OH)2+   1.673e-006  1.507e-006    -5.777    -5.822    -0.045     (0)  
-   Fe_tri(OH)3    1.240e-007  1.243e-007    -6.907    -6.906     0.001     (0)  
-   Fe_triOH+2     1.080e-008  7.106e-009    -7.967    -8.148    -0.182     (0)  
-   Fe_tri(OH)4-   8.057e-011  7.257e-011   -10.094   -10.139    -0.045     (0)  
-   Fe_tri+3       4.405e-012  1.719e-012   -11.356   -11.765    -0.409     (0)  
-   Fe_triCl+2     7.235e-013  4.762e-013   -12.141   -12.322    -0.182     (0)  
-   Fe_triCl2+     2.167e-014  1.951e-014   -13.664   -13.710    -0.045     (0)  
-   Fe_tri2(OH)2+4  7.241e-015  1.359e-015   -14.140   -14.867    -0.727     (0)  
-   Fe_triCl3      1.786e-017  1.790e-017   -16.748   -16.747     0.001     (0)  
-   Fe_tri3(OH)4+5  5.841e-018  4.278e-019   -17.234   -18.369    -1.135     (0)  
-H(0)         0.000e+000
-   H2             0.000e+000  0.000e+000   -44.410   -44.409     0.001     28.61
-Na           1.000e-002
-   Na+            1.000e-002  9.022e-003    -2.000    -2.045    -0.045     -1.31
-   NaOH           5.833e-021  5.847e-021   -20.234   -20.233     0.001     (0)  
-O(0)         5.465e-004
-   O2             2.732e-004  2.739e-004    -3.563    -3.562     0.001     30.40
-
-------------------------------Saturation indices-------------------------------
-
-	Phase               SI   log IAP   log K(298 K,   1 atm)
-
-	Goethite          6.65      5.65   -1.00  Fe_triOOH
-	H2(g)           -41.31    -44.41   -3.10  H2
-	H2O(g)           -1.50     -0.00    1.50  H2O
-	Halite           -5.65     -4.08    1.57  NaCl
-	O2(g)            -0.67     -3.56   -2.89  O2	 Pressure   0.2 atm, phi 1.000.
-
-
-Reaction step 3.
-
-Using solution 1.	
-Using pure phase assemblage 1.	
-Using kinetics 1.	
-
-Kinetics 1.	
-
-	Time step: 3100 seconds  (Incremented time: 3600 seconds)
-
-	Rate name       Delta Moles Total Moles   Reactant        Coefficient
-
-	Fe_di_ox        -1.626e-006  1.000e+000   Fe_di                    -1
-	                                          Fe_tri                    1
-
--------------------------------Phase assemblage--------------------------------
-
-                                                      Moles in assemblage
-Phase               SI  log IAP  log K(T, P)   Initial       Final       Delta
-
-O2(g)            -0.67    -3.56     -2.89   1.000e+001  1.000e+001 -4.065e-007
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	Cl               1.020e-002  1.020e-002
-	Fe_di            9.657e-005  9.657e-005
-	Fe_tri           3.433e-006  3.433e-006
-	Na               1.000e-002  1.000e-002
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   5.522      Charge balance
-                                       pe  =  15.108      Adjusted to redox equilibrium
-       Specific Conductance (uS/cm, 25 oC) = 1200
-                          Density (g/cm3)  =   0.99747
-                               Volume (L)  =   1.00315
-                        Activity of water  =   1.000
-                           Ionic strength  =  1.029e-002
-                       Mass of water (kg)  =  1.000e+000
-                 Total alkalinity (eq/kg)  =  3.665e-006
-                    Total carbon (mol/kg)  =  0.000e+000
-                       Total CO2 (mol/kg)  =  0.000e+000
-                      Temperature (deg C)  =  25.00
-                  Electrical balance (eq)  = -4.429e-017
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  95
-                                  Total H  = 1.110124e+002
-                                  Total O  = 5.550677e+001
-
-----------------------------Distribution of species----------------------------
-
-                                               Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
-
-   H+             3.298e-006  3.009e-006    -5.482    -5.522    -0.040      0.00
-   OH-            3.741e-009  3.362e-009    -8.427    -8.473    -0.046     -4.03
-   H2O            5.551e+001  9.997e-001     1.744    -0.000     0.000     18.07
-Cl           1.020e-002
-   Cl-            1.020e-002  9.174e-003    -1.991    -2.037    -0.046     18.14
-   Fe_diCl+       8.854e-007  7.975e-007    -6.053    -6.098    -0.045     (0)  
-   Fe_triCl+2     5.249e-012  3.455e-012   -11.280   -11.462    -0.182     (0)  
-   Fe_triCl2+     1.572e-013  1.416e-013   -12.804   -12.849    -0.045     (0)  
-   Fe_triCl3      1.296e-016  1.299e-016   -15.887   -15.886     0.001     (0)  
-Fe_di        9.657e-005
-   Fe_di+2        9.567e-005  6.298e-005    -4.019    -4.201    -0.182     (0)  
-   Fe_diCl+       8.854e-007  7.975e-007    -6.053    -6.098    -0.045     (0)  
-   Fe_diOH+       7.345e-009  6.616e-009    -8.134    -8.179    -0.045     (0)  
-Fe_tri       3.433e-006
-   Fe_tri(OH)2+   3.267e-006  2.943e-006    -5.486    -5.531    -0.045     (0)  
-   Fe_tri(OH)3    1.256e-007  1.259e-007    -6.901    -6.900     0.001     (0)  
-   Fe_triOH+2     4.064e-008  2.675e-008    -7.391    -7.573    -0.182     (0)  
-   Fe_tri(OH)4-   4.236e-011  3.815e-011   -10.373   -10.418    -0.045     (0)  
-   Fe_tri+3       3.196e-011  1.247e-011   -10.495   -10.904    -0.409     (0)  
-   Fe_triCl+2     5.249e-012  3.455e-012   -11.280   -11.462    -0.182     (0)  
-   Fe_triCl2+     1.572e-013  1.416e-013   -12.804   -12.849    -0.045     (0)  
-   Fe_tri2(OH)2+4  1.026e-013  1.926e-014   -12.989   -13.715    -0.727     (0)  
-   Fe_tri3(OH)4+5  1.616e-016  1.184e-017   -15.791   -16.927    -1.135     (0)  
-   Fe_triCl3      1.296e-016  1.299e-016   -15.887   -15.886     0.001     (0)  
-H(0)         0.000e+000
-   H2             0.000e+000  0.000e+000   -44.410   -44.409     0.001     28.61
-Na           1.000e-002
-   Na+            1.000e-002  9.022e-003    -2.000    -2.045    -0.045     -1.31
-   NaOH           3.026e-021  3.034e-021   -20.519   -20.518     0.001     (0)  
-O(0)         5.465e-004
-   O2             2.732e-004  2.739e-004    -3.563    -3.562     0.001     30.40
-
-------------------------------Saturation indices-------------------------------
-
-	Phase               SI   log IAP   log K(298 K,   1 atm)
-
-	Goethite          6.66      5.66   -1.00  Fe_triOOH
-	H2(g)           -41.31    -44.41   -3.10  H2
-	H2O(g)           -1.50     -0.00    1.50  H2O
-	Halite           -5.65     -4.08    1.57  NaCl
-	O2(g)            -0.67     -3.56   -2.89  O2	 Pressure   0.2 atm, phi 1.000.
-
-
-Reaction step 4.
-
-Using solution 1.	
-Using pure phase assemblage 1.	
-Using kinetics 1.	
-
-Kinetics 1.	
-
-	Time step: 10800 seconds  (Incremented time: 14400 seconds)
-
-	Rate name       Delta Moles Total Moles   Reactant        Coefficient
-
-	Fe_di_ox        -1.967e-006  1.000e+000   Fe_di                    -1
-	                                          Fe_tri                    1
-
--------------------------------Phase assemblage--------------------------------
-
-                                                      Moles in assemblage
-Phase               SI  log IAP  log K(T, P)   Initial       Final       Delta
-
-O2(g)            -0.67    -3.56     -2.89   1.000e+001  1.000e+001 -4.919e-007
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	Cl               1.020e-002  1.020e-002
-	Fe_di            9.460e-005  9.460e-005
-	Fe_tri           5.400e-006  5.400e-006
-	Na               1.000e-002  1.000e-002
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   5.324      Charge balance
-                                       pe  =  15.306      Adjusted to redox equilibrium
-       Specific Conductance (uS/cm, 25 oC) = 1201
-                          Density (g/cm3)  =   0.99747
-                               Volume (L)  =   1.00315
-                        Activity of water  =   1.000
-                           Ionic strength  =  1.029e-002
-                       Mass of water (kg)  =  1.000e+000
-                 Total alkalinity (eq/kg)  =  5.632e-006
-                    Total carbon (mol/kg)  =  0.000e+000
-                       Total CO2 (mol/kg)  =  0.000e+000
-                      Temperature (deg C)  =  25.00
-                  Electrical balance (eq)  = -4.114e-017
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  40
-                                  Total H  = 1.110124e+002
-                                  Total O  = 5.550677e+001
-
-----------------------------Distribution of species----------------------------
-
-                                               Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
-
-   H+             5.200e-006  4.745e-006    -5.284    -5.324    -0.040      0.00
-   OH-            2.373e-009  2.132e-009    -8.625    -8.671    -0.046     -4.03
-   H2O            5.551e+001  9.997e-001     1.744    -0.000     0.000     18.07
-Cl           1.020e-002
-   Cl-            1.020e-002  9.174e-003    -1.991    -2.037    -0.046     18.14
-   Fe_diCl+       8.674e-007  7.813e-007    -6.062    -6.107    -0.045     (0)  
-   Fe_triCl+2     2.066e-011  1.360e-011   -10.685   -10.866    -0.182     (0)  
-   Fe_triCl2+     6.189e-013  5.574e-013   -12.208   -12.254    -0.045     (0)  
-   Fe_triCl3      5.102e-016  5.114e-016   -15.292   -15.291     0.001     (0)  
-Fe_di        9.460e-005
-   Fe_di+2        9.373e-005  6.170e-005    -4.028    -4.210    -0.182     (0)  
-   Fe_diCl+       8.674e-007  7.813e-007    -6.062    -6.107    -0.045     (0)  
-   Fe_diOH+       4.563e-009  4.110e-009    -8.341    -8.386    -0.045     (0)  
-Fe_tri       5.400e-006
-   Fe_tri(OH)2+   5.172e-006  4.659e-006    -5.286    -5.332    -0.045     (0)  
-   Fe_tri(OH)3    1.262e-007  1.265e-007    -6.899    -6.898     0.001     (0)  
-   Fe_triOH+2     1.015e-007  6.678e-008    -6.994    -7.175    -0.182     (0)  
-   Fe_tri+3       1.258e-010  4.910e-011    -9.900   -10.309    -0.409     (0)  
-   Fe_tri(OH)4-   2.697e-011  2.430e-011   -10.569   -10.614    -0.045     (0)  
-   Fe_triCl+2     2.066e-011  1.360e-011   -10.685   -10.866    -0.182     (0)  
-   Fe_tri2(OH)2+4  6.394e-013  1.200e-013   -12.194   -12.921    -0.726     (0)  
-   Fe_triCl2+     6.189e-013  5.574e-013   -12.208   -12.254    -0.045     (0)  
-   Fe_tri3(OH)4+5  1.595e-015  1.169e-016   -14.797   -15.932    -1.135     (0)  
-   Fe_triCl3      5.102e-016  5.114e-016   -15.292   -15.291     0.001     (0)  
-H(0)         0.000e+000
-   H2             0.000e+000  0.000e+000   -44.410   -44.409     0.001     28.61
-Na           1.000e-002
-   Na+            1.000e-002  9.022e-003    -2.000    -2.045    -0.045     -1.31
-   NaOH           1.919e-021  1.924e-021   -20.717   -20.716     0.001     (0)  
-O(0)         5.465e-004
-   O2             2.732e-004  2.739e-004    -3.563    -3.562     0.001     30.40
-
-------------------------------Saturation indices-------------------------------
-
-	Phase               SI   log IAP   log K(298 K,   1 atm)
-
-	Goethite          6.66      5.66   -1.00  Fe_triOOH
-	H2(g)           -41.31    -44.41   -3.10  H2
-	H2O(g)           -1.50     -0.00    1.50  H2O
-	Halite           -5.65     -4.08    1.57  NaCl
-	O2(g)            -0.67     -3.56   -2.89  O2	 Pressure   0.2 atm, phi 1.000.
-
-
-Reaction step 5.
-
-Using solution 1.	
-Using pure phase assemblage 1.	
-Using kinetics 1.	
-
-Kinetics 1.	
-
-	Time step: 21600 seconds  (Incremented time: 36000 seconds)
-
-	Rate name       Delta Moles Total Moles   Reactant        Coefficient
-
-	Fe_di_ox        -1.889e-006  1.000e+000   Fe_di                    -1
-	                                          Fe_tri                    1
-
--------------------------------Phase assemblage--------------------------------
-
-                                                      Moles in assemblage
-Phase               SI  log IAP  log K(T, P)   Initial       Final       Delta
-
-O2(g)            -0.67    -3.56     -2.89   1.000e+001  1.000e+001 -4.723e-007
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	Cl               1.020e-002  1.020e-002
-	Fe_di            9.271e-005  9.271e-005
-	Fe_tri           7.289e-006  7.289e-006
-	Na               1.000e-002  1.000e-002
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   5.194      Charge balance
-                                       pe  =  15.435      Adjusted to redox equilibrium
-       Specific Conductance (uS/cm, 25 oC) = 1201
-                          Density (g/cm3)  =   0.99747
-                               Volume (L)  =   1.00315
-                        Activity of water  =   1.000
-                           Ionic strength  =  1.029e-002
-                       Mass of water (kg)  =  1.000e+000
-                 Total alkalinity (eq/kg)  =  7.520e-006
-                    Total carbon (mol/kg)  =  0.000e+000
-                       Total CO2 (mol/kg)  =  0.000e+000
-                      Temperature (deg C)  =  25.00
-                  Electrical balance (eq)  = -4.136e-017
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  40
-                                  Total H  = 1.110124e+002
-                                  Total O  = 5.550677e+001
-
-----------------------------Distribution of species----------------------------
-
-                                               Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
-
-   H+             7.004e-006  6.391e-006    -5.155    -5.194    -0.040      0.00
-   OH-            1.762e-009  1.583e-009    -8.754    -8.800    -0.046     -4.03
-   H2O            5.551e+001  9.997e-001     1.744    -0.000     0.000     18.07
-Cl           1.020e-002
-   Cl-            1.020e-002  9.174e-003    -1.991    -2.037    -0.046     18.14
-   Fe_diCl+       8.501e-007  7.658e-007    -6.071    -6.116    -0.045     (0)  
-   Fe_triCl+2     5.057e-011  3.329e-011   -10.296   -10.478    -0.182     (0)  
-   Fe_triCl2+     1.514e-012  1.364e-012   -11.820   -11.865    -0.045     (0)  
-   Fe_triCl3      1.249e-015  1.252e-015   -14.904   -14.903     0.001     (0)  
-Fe_di        9.271e-005
-   Fe_di+2        9.186e-005  6.047e-005    -4.037    -4.218    -0.182     (0)  
-   Fe_diCl+       8.501e-007  7.658e-007    -6.071    -6.116    -0.045     (0)  
-   Fe_diOH+       3.321e-009  2.991e-009    -8.479    -8.524    -0.045     (0)  
-Fe_tri       7.289e-006
-   Fe_tri(OH)2+   6.978e-006  6.285e-006    -5.156    -5.202    -0.045     (0)  
-   Fe_triOH+2     1.843e-007  1.213e-007    -6.734    -6.916    -0.182     (0)  
-   Fe_tri(OH)3    1.264e-007  1.267e-007    -6.898    -6.897     0.001     (0)  
-   Fe_tri+3       3.078e-010  1.201e-010    -9.512    -9.920    -0.409     (0)  
-   Fe_triCl+2     5.057e-011  3.329e-011   -10.296   -10.478    -0.182     (0)  
-   Fe_tri(OH)4-   2.006e-011  1.807e-011   -10.698   -10.743    -0.045     (0)  
-   Fe_tri2(OH)2+4  2.111e-012  3.963e-013   -11.676   -12.402    -0.726     (0)  
-   Fe_triCl2+     1.514e-012  1.364e-012   -11.820   -11.865    -0.045     (0)  
-   Fe_tri3(OH)4+5  7.101e-015  5.204e-016   -14.149   -15.284    -1.135     (0)  
-   Fe_triCl3      1.249e-015  1.252e-015   -14.904   -14.903     0.001     (0)  
-H(0)         0.000e+000
-   H2             0.000e+000  0.000e+000   -44.410   -44.409     0.001     28.61
-Na           1.000e-002
-   Na+            1.000e-002  9.022e-003    -2.000    -2.045    -0.045     -1.31
-   NaOH           1.425e-021  1.428e-021   -20.846   -20.845     0.001     (0)  
-O(0)         5.465e-004
-   O2             2.732e-004  2.739e-004    -3.563    -3.562     0.001     30.40
-
-------------------------------Saturation indices-------------------------------
-
-	Phase               SI   log IAP   log K(298 K,   1 atm)
-
-	Goethite          6.66      5.66   -1.00  Fe_triOOH
-	H2(g)           -41.31    -44.41   -3.10  H2
-	H2O(g)           -1.50     -0.00    1.50  H2O
-	Halite           -5.65     -4.08    1.57  NaCl
-	O2(g)            -0.67     -3.56   -2.89  O2	 Pressure   0.2 atm, phi 1.000.
-
-
-Reaction step 6.
-
-Using solution 1.	
-Using pure phase assemblage 1.	
-Using kinetics 1.	
-
-Kinetics 1.	
-
-	Time step: 50400 seconds  (Incremented time: 86400 seconds)
-
-	Rate name       Delta Moles Total Moles   Reactant        Coefficient
-
-	Fe_di_ox        -2.424e-006  1.000e+000   Fe_di                    -1
-	                                          Fe_tri                    1
-
--------------------------------Phase assemblage--------------------------------
-
-                                                      Moles in assemblage
-Phase               SI  log IAP  log K(T, P)   Initial       Final       Delta
-
-O2(g)            -0.67    -3.56     -2.89   1.000e+001  1.000e+001 -6.060e-007
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	Cl               1.020e-002  1.020e-002
-	Fe_di            9.029e-005  9.029e-005
-	Fe_tri           9.712e-006  9.712e-006
-	Na               1.000e-002  1.000e-002
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   5.072      Charge balance
-                                       pe  =  15.557      Adjusted to redox equilibrium
-       Specific Conductance (uS/cm, 25 oC) = 1202
-                          Density (g/cm3)  =   0.99747
-                               Volume (L)  =   1.00315
-                        Activity of water  =   1.000
-                           Ionic strength  =  1.029e-002
-                       Mass of water (kg)  =  1.000e+000
-                 Total alkalinity (eq/kg)  =  9.944e-006
-                    Total carbon (mol/kg)  =  0.000e+000
-                       Total CO2 (mol/kg)  =  0.000e+000
-                      Temperature (deg C)  =  25.00
-                  Electrical balance (eq)  = -2.944e-017
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  40
-                                  Total H  = 1.110124e+002
-                                  Total O  = 5.550677e+001
-
-----------------------------Distribution of species----------------------------
-
-                                               Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
-
-   H+             9.285e-006  8.472e-006    -5.032    -5.072    -0.040      0.00
-   OH-            1.329e-009  1.194e-009    -8.877    -8.923    -0.046     -4.03
-   H2O            5.551e+001  9.997e-001     1.744    -0.000     0.000     18.07
-Cl           1.020e-002
-   Cl-            1.020e-002  9.174e-003    -1.991    -2.037    -0.046     18.14
-   Fe_diCl+       8.280e-007  7.458e-007    -6.082    -6.127    -0.045     (0)  
-   Fe_triCl+2     1.180e-010  7.765e-011    -9.928   -10.110    -0.182     (0)  
-   Fe_triCl2+     3.533e-012  3.182e-012   -11.452   -11.497    -0.045     (0)  
-   Fe_triCl3      2.912e-015  2.919e-015   -14.536   -14.535     0.001     (0)  
-Fe_di        9.029e-005
-   Fe_di+2        8.946e-005  5.889e-005    -4.048    -4.230    -0.182     (0)  
-   Fe_diCl+       8.280e-007  7.458e-007    -6.082    -6.127    -0.045     (0)  
-   Fe_diOH+       2.439e-009  2.197e-009    -8.613    -8.658    -0.045     (0)  
-Fe_tri       9.712e-006
-   Fe_tri(OH)2+   9.261e-006  8.342e-006    -5.033    -5.079    -0.045     (0)  
-   Fe_triOH+2     3.243e-007  2.135e-007    -6.489    -6.671    -0.182     (0)  
-   Fe_tri(OH)3    1.265e-007  1.268e-007    -6.898    -6.897     0.001     (0)  
-   Fe_tri+3       7.180e-010  2.803e-010    -9.144    -9.552    -0.409     (0)  
-   Fe_triCl+2     1.180e-010  7.765e-011    -9.928   -10.110    -0.182     (0)  
-   Fe_tri(OH)4-   1.515e-011  1.364e-011   -10.820   -10.865    -0.045     (0)  
-   Fe_tri2(OH)2+4  6.533e-012  1.227e-012   -11.185   -11.911    -0.726     (0)  
-   Fe_triCl2+     3.533e-012  3.182e-012   -11.452   -11.497    -0.045     (0)  
-   Fe_tri3(OH)4+5  2.917e-014  2.138e-015   -13.535   -14.670    -1.135     (0)  
-   Fe_triCl3      2.912e-015  2.919e-015   -14.536   -14.535     0.001     (0)  
-H(0)         0.000e+000
-   H2             0.000e+000  0.000e+000   -44.410   -44.409     0.001     28.61
-Na           1.000e-002
-   Na+            1.000e-002  9.022e-003    -2.000    -2.045    -0.045     -1.31
-   NaOH           1.075e-021  1.077e-021   -20.969   -20.968     0.001     (0)  
-O(0)         5.465e-004
-   O2             2.732e-004  2.739e-004    -3.563    -3.562     0.001     30.40
-
-------------------------------Saturation indices-------------------------------
-
-	Phase               SI   log IAP   log K(298 K,   1 atm)
-
-	Goethite          6.66      5.66   -1.00  Fe_triOOH
-	H2(g)           -41.31    -44.41   -3.10  H2
-	H2O(g)           -1.50     -0.00    1.50  H2O
-	Halite           -5.65     -4.08    1.57  NaCl
-	O2(g)            -0.67     -3.56   -2.89  O2	 Pressure   0.2 atm, phi 1.000.
-
-
-Reaction step 7.
-
-Using solution 1.	
-Using pure phase assemblage 1.	
-Using kinetics 1.	
-
-Kinetics 1.	
-
-	Time step: 86400 seconds  (Incremented time: 172800 seconds)
-
-	Rate name       Delta Moles Total Moles   Reactant        Coefficient
-
-	Fe_di_ox        -2.479e-006  1.000e+000   Fe_di                    -1
-	                                          Fe_tri                    1
-
--------------------------------Phase assemblage--------------------------------
-
-                                                      Moles in assemblage
-Phase               SI  log IAP  log K(T, P)   Initial       Final       Delta
-
-O2(g)            -0.67    -3.56     -2.89   1.000e+001  1.000e+001 -6.200e-007
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	Cl               1.020e-002  1.020e-002
-	Fe_di            8.781e-005  8.781e-005
-	Fe_tri           1.219e-005  1.219e-005
-	Na               1.000e-002  1.000e-002
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   4.976      Charge balance
-                                       pe  =  15.653      Adjusted to redox equilibrium
-       Specific Conductance (uS/cm, 25 oC) = 1203
-                          Density (g/cm3)  =   0.99747
-                               Volume (L)  =   1.00315
-                        Activity of water  =   1.000
-                           Ionic strength  =  1.029e-002
-                       Mass of water (kg)  =  1.000e+000
-                 Total alkalinity (eq/kg)  =  1.242e-005
-                    Total carbon (mol/kg)  =  0.000e+000
-                       Total CO2 (mol/kg)  =  0.000e+000
-                      Temperature (deg C)  =  25.00
-                  Electrical balance (eq)  = -2.882e-017
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  40
-                                  Total H  = 1.110124e+002
-                                  Total O  = 5.550677e+001
-
-----------------------------Distribution of species----------------------------
-
-                                               Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
-
-   H+             1.158e-005  1.057e-005    -4.936    -4.976    -0.040      0.00
-   OH-            1.065e-009  9.574e-010    -8.973    -9.019    -0.046     -4.03
-   H2O            5.551e+001  9.997e-001     1.744    -0.000     0.000     18.07
-Cl           1.020e-002
-   Cl-            1.020e-002  9.175e-003    -1.991    -2.037    -0.046     18.14
-   Fe_diCl+       8.053e-007  7.253e-007    -6.094    -6.139    -0.045     (0)  
-   Fe_triCl+2     2.291e-010  1.508e-010    -9.640    -9.822    -0.182     (0)  
-   Fe_triCl2+     6.860e-012  6.180e-012   -11.164   -11.209    -0.045     (0)  
-   Fe_triCl3      5.656e-015  5.669e-015   -14.247   -14.246     0.001     (0)  
-Fe_di        8.781e-005
-   Fe_di+2        8.700e-005  5.727e-005    -4.060    -4.242    -0.182     (0)  
-   Fe_diCl+       8.053e-007  7.253e-007    -6.094    -6.139    -0.045     (0)  
-   Fe_diOH+       1.902e-009  1.713e-009    -8.721    -8.766    -0.045     (0)  
-Fe_tri       1.219e-005
-   Fe_tri(OH)2+   1.156e-005  1.041e-005    -4.937    -4.982    -0.045     (0)  
-   Fe_triOH+2     5.049e-007  3.324e-007    -6.297    -6.478    -0.182     (0)  
-   Fe_tri(OH)3    1.266e-007  1.269e-007    -6.898    -6.897     0.001     (0)  
-   Fe_tri+3       1.394e-009  5.442e-010    -8.856    -9.264    -0.409     (0)  
-   Fe_triCl+2     2.291e-010  1.508e-010    -9.640    -9.822    -0.182     (0)  
-   Fe_tri2(OH)2+4  1.583e-011  2.974e-012   -10.800   -11.527    -0.726     (0)  
-   Fe_tri(OH)4-   1.215e-011  1.095e-011   -10.915   -10.961    -0.045     (0)  
-   Fe_triCl2+     6.860e-012  6.180e-012   -11.164   -11.209    -0.045     (0)  
-   Fe_tri3(OH)4+5  8.822e-014  6.469e-015   -13.054   -14.189    -1.135     (0)  
-   Fe_triCl3      5.656e-015  5.669e-015   -14.247   -14.246     0.001     (0)  
-H(0)         0.000e+000
-   H2             0.000e+000  0.000e+000   -44.410   -44.409     0.001     28.61
-Na           1.000e-002
-   Na+            1.000e-002  9.022e-003    -2.000    -2.045    -0.045     -1.31
-   NaOH           8.618e-022  8.638e-022   -21.065   -21.064     0.001     (0)  
-O(0)         5.465e-004
-   O2             2.732e-004  2.739e-004    -3.563    -3.562     0.001     30.40
-
-------------------------------Saturation indices-------------------------------
-
-	Phase               SI   log IAP   log K(298 K,   1 atm)
-
-	Goethite          6.66      5.66   -1.00  Fe_triOOH
-	H2(g)           -41.31    -44.41   -3.10  H2
-	H2O(g)           -1.50     -0.00    1.50  H2O
-	Halite           -5.65     -4.08    1.57  NaCl
-	O2(g)            -0.67     -3.56   -2.89  O2	 Pressure   0.2 atm, phi 1.000.
-
-
-Reaction step 8.
-
-Using solution 1.	
-Using pure phase assemblage 1.	
-Using kinetics 1.	
-
-Kinetics 1.	
-
-	Time step: 172800 seconds  (Incremented time: 345600 seconds)
-
-	Rate name       Delta Moles Total Moles   Reactant        Coefficient
-
-	Fe_di_ox        -3.110e-006  1.000e+000   Fe_di                    -1
-	                                          Fe_tri                    1
-
--------------------------------Phase assemblage--------------------------------
-
-                                                      Moles in assemblage
-Phase               SI  log IAP  log K(T, P)   Initial       Final       Delta
-
-O2(g)            -0.67    -3.56     -2.89   1.000e+001  1.000e+001 -7.777e-007
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	Cl               1.020e-002  1.020e-002
-	Fe_di            8.470e-005  8.470e-005
-	Fe_tri           1.530e-005  1.530e-005
-	Na               1.000e-002  1.000e-002
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   4.881      Charge balance
-                                       pe  =  15.748      Adjusted to redox equilibrium
-       Specific Conductance (uS/cm, 25 oC) = 1204
-                          Density (g/cm3)  =   0.99747
-                               Volume (L)  =   1.00315
-                        Activity of water  =   1.000
-                           Ionic strength  =  1.028e-002
-                       Mass of water (kg)  =  1.000e+000
-                 Total alkalinity (eq/kg)  =  1.553e-005
-                    Total carbon (mol/kg)  =  0.000e+000
-                       Total CO2 (mol/kg)  =  0.000e+000
-                      Temperature (deg C)  =  25.00
-                  Electrical balance (eq)  = -2.377e-017
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  40
-                                  Total H  = 1.110124e+002
-                                  Total O  = 5.550677e+001
-
-----------------------------Distribution of species----------------------------
-
-                                               Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
-
-   H+             1.441e-005  1.315e-005    -4.841    -4.881    -0.040      0.00
-   OH-            8.561e-010  7.695e-010    -9.067    -9.114    -0.046     -4.03
-   H2O            5.551e+001  9.997e-001     1.744    -0.000     0.000     18.07
-Cl           1.020e-002
-   Cl-            1.020e-002  9.175e-003    -1.991    -2.037    -0.046     18.14
-   Fe_diCl+       7.768e-007  6.997e-007    -6.110    -6.155    -0.045     (0)  
-   Fe_triCl+2     4.415e-010  2.907e-010    -9.355    -9.537    -0.182     (0)  
-   Fe_triCl2+     1.322e-011  1.191e-011   -10.879   -10.924    -0.045     (0)  
-   Fe_triCl3      1.090e-014  1.093e-014   -13.962   -13.961     0.001     (0)  
-Fe_di        8.470e-005
-   Fe_di+2        8.392e-005  5.525e-005    -4.076    -4.258    -0.182     (0)  
-   Fe_diCl+       7.768e-007  6.997e-007    -6.110    -6.155    -0.045     (0)  
-   Fe_diOH+       1.475e-009  1.328e-009    -8.831    -8.877    -0.045     (0)  
-Fe_tri       1.530e-005
-   Fe_tri(OH)2+   1.439e-005  1.296e-005    -4.842    -4.887    -0.045     (0)  
-   Fe_triOH+2     7.821e-007  5.149e-007    -6.107    -6.288    -0.182     (0)  
-   Fe_tri(OH)3    1.266e-007  1.269e-007    -6.897    -6.896     0.001     (0)  
-   Fe_tri+3       2.687e-009  1.049e-009    -8.571    -8.979    -0.408     (0)  
-   Fe_triCl+2     4.415e-010  2.907e-010    -9.355    -9.537    -0.182     (0)  
-   Fe_tri2(OH)2+4  3.799e-011  7.136e-012   -10.420   -11.147    -0.726     (0)  
-   Fe_triCl2+     1.322e-011  1.191e-011   -10.879   -10.924    -0.045     (0)  
-   Fe_tri(OH)4-   9.771e-012  8.802e-012   -11.010   -11.055    -0.045     (0)  
-   Fe_tri3(OH)4+5  2.635e-013  1.933e-014   -12.579   -13.714    -1.135     (0)  
-   Fe_triCl3      1.090e-014  1.093e-014   -13.962   -13.961     0.001     (0)  
-H(0)         0.000e+000
-   H2             0.000e+000  0.000e+000   -44.410   -44.409     0.001     28.61
-Na           1.000e-002
-   Na+            1.000e-002  9.022e-003    -2.000    -2.045    -0.045     -1.31
-   NaOH           6.926e-022  6.942e-022   -21.160   -21.158     0.001     (0)  
-O(0)         5.465e-004
-   O2             2.732e-004  2.739e-004    -3.563    -3.562     0.001     30.40
-
-------------------------------Saturation indices-------------------------------
-
-	Phase               SI   log IAP   log K(298 K,   1 atm)
-
-	Goethite          6.66      5.66   -1.00  Fe_triOOH
-	H2(g)           -41.31    -44.41   -3.10  H2
-	H2O(g)           -1.50     -0.00    1.50  H2O
-	Halite           -5.65     -4.08    1.57  NaCl
-	O2(g)            -0.67     -3.56   -2.89  O2	 Pressure   0.2 atm, phi 1.000.
-
-
-Reaction step 9.
-
-Using solution 1.	
-Using pure phase assemblage 1.	
-Using kinetics 1.	
-
-Kinetics 1.	
-
-	Time step: 172800 seconds  (Incremented time: 518400 seconds)
-
-	Rate name       Delta Moles Total Moles   Reactant        Coefficient
-
-	Fe_di_ox        -2.172e-006  1.000e+000   Fe_di                    -1
-	                                          Fe_tri                    1
-
--------------------------------Phase assemblage--------------------------------
-
-                                                      Moles in assemblage
-Phase               SI  log IAP  log K(T, P)   Initial       Final       Delta
-
-O2(g)            -0.67    -3.56     -2.89   1.000e+001  1.000e+001 -5.431e-007
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	Cl               1.020e-002  1.020e-002
-	Fe_di            8.253e-005  8.253e-005
-	Fe_tri           1.747e-005  1.747e-005
-	Na               1.000e-002  1.000e-002
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   4.826      Charge balance
-                                       pe  =  15.803      Adjusted to redox equilibrium
-       Specific Conductance (uS/cm, 25 oC) = 1204
-                          Density (g/cm3)  =   0.99747
-                               Volume (L)  =   1.00315
-                        Activity of water  =   1.000
-                           Ionic strength  =  1.028e-002
-                       Mass of water (kg)  =  1.000e+000
-                 Total alkalinity (eq/kg)  =  1.771e-005
-                    Total carbon (mol/kg)  =  0.000e+000
-                       Total CO2 (mol/kg)  =  0.000e+000
-                      Temperature (deg C)  =  25.00
-                  Electrical balance (eq)  = -3.593e-017
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  40
-                                  Total H  = 1.110124e+002
-                                  Total O  = 5.550677e+001
-
-----------------------------Distribution of species----------------------------
-
-                                               Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
-
-   H+             1.635e-005  1.492e-005    -4.786    -4.826    -0.040      0.00
-   OH-            7.543e-010  6.780e-010    -9.122    -9.169    -0.046     -4.03
-   H2O            5.551e+001  9.996e-001     1.744    -0.000     0.000     18.07
-Cl           1.020e-002
-   Cl-            1.020e-002  9.175e-003    -1.991    -2.037    -0.046     18.14
-   Fe_diCl+       7.569e-007  6.818e-007    -6.121    -6.166    -0.045     (0)  
-   Fe_triCl+2     6.454e-010  4.249e-010    -9.190    -9.372    -0.182     (0)  
-   Fe_triCl2+     1.933e-011  1.742e-011   -10.714   -10.759    -0.045     (0)  
-   Fe_triCl3      1.594e-014  1.598e-014   -13.798   -13.796     0.001     (0)  
-Fe_di        8.253e-005
-   Fe_di+2        8.177e-005  5.383e-005    -4.087    -4.269    -0.182     (0)  
-   Fe_diCl+       7.569e-007  6.818e-007    -6.121    -6.166    -0.045     (0)  
-   Fe_diOH+       1.266e-009  1.140e-009    -8.898    -8.943    -0.045     (0)  
-Fe_tri       1.747e-005
-   Fe_tri(OH)2+   1.633e-005  1.471e-005    -4.787    -4.832    -0.045     (0)  
-   Fe_triOH+2     1.008e-006  6.633e-007    -5.997    -6.178    -0.182     (0)  
-   Fe_tri(OH)3    1.267e-007  1.270e-007    -6.897    -6.896     0.001     (0)  
-   Fe_tri+3       3.928e-009  1.534e-009    -8.406    -8.814    -0.408     (0)  
-   Fe_triCl+2     6.454e-010  4.249e-010    -9.190    -9.372    -0.182     (0)  
-   Fe_tri2(OH)2+4  6.303e-011  1.184e-011   -10.200   -10.927    -0.726     (0)  
-   Fe_triCl2+     1.933e-011  1.742e-011   -10.714   -10.759    -0.045     (0)  
-   Fe_tri(OH)4-   8.612e-012  7.758e-012   -11.065   -11.110    -0.045     (0)  
-   Fe_tri3(OH)4+5  4.963e-013  3.641e-014   -12.304   -13.439    -1.135     (0)  
-   Fe_triCl3      1.594e-014  1.598e-014   -13.798   -13.796     0.001     (0)  
-H(0)         0.000e+000
-   H2             0.000e+000  0.000e+000   -44.410   -44.409     0.001     28.61
-Na           1.000e-002
-   Na+            1.000e-002  9.022e-003    -2.000    -2.045    -0.045     -1.31
-   NaOH           6.103e-022  6.117e-022   -21.214   -21.213     0.001     (0)  
-O(0)         5.465e-004
-   O2             2.732e-004  2.739e-004    -3.563    -3.562     0.001     30.40
-
-------------------------------Saturation indices-------------------------------
-
-	Phase               SI   log IAP   log K(298 K,   1 atm)
-
-	Goethite          6.66      5.66   -1.00  Fe_triOOH
-	H2(g)           -41.31    -44.41   -3.10  H2
-	H2O(g)           -1.50     -0.00    1.50  H2O
-	Halite           -5.65     -4.08    1.57  NaCl
-	O2(g)            -0.67     -3.56   -2.89  O2	 Pressure   0.2 atm, phi 1.000.
-
-
-Reaction step 10.
-
-Using solution 1.	
-Using pure phase assemblage 1.	
-Using kinetics 1.	
-
-Kinetics 1.	
-
-	Time step: 172800 seconds  (Incremented time: 691200 seconds)
-
-	Rate name       Delta Moles Total Moles   Reactant        Coefficient
-
-	Fe_di_ox        -1.723e-006  1.000e+000   Fe_di                    -1
-	                                          Fe_tri                    1
-
--------------------------------Phase assemblage--------------------------------
-
-                                                      Moles in assemblage
-Phase               SI  log IAP  log K(T, P)   Initial       Final       Delta
-
-O2(g)            -0.67    -3.56     -2.89   1.000e+001  1.000e+001 -4.308e-007
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	Cl               1.020e-002  1.020e-002
-	Fe_di            8.080e-005  8.080e-005
-	Fe_tri           1.920e-005  1.920e-005
-	Na               1.000e-002  1.000e-002
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   4.787      Charge balance
-                                       pe  =  15.842      Adjusted to redox equilibrium
-       Specific Conductance (uS/cm, 25 oC) = 1205
-                          Density (g/cm3)  =   0.99747
-                               Volume (L)  =   1.00315
-                        Activity of water  =   1.000
-                           Ionic strength  =  1.028e-002
-                       Mass of water (kg)  =  1.000e+000
-                 Total alkalinity (eq/kg)  =  1.943e-005
-                    Total carbon (mol/kg)  =  0.000e+000
-                       Total CO2 (mol/kg)  =  0.000e+000
-                      Temperature (deg C)  =  25.00
-                  Electrical balance (eq)  = -4.265e-017
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  40
-                                  Total H  = 1.110124e+002
-                                  Total O  = 5.550677e+001
-
-----------------------------Distribution of species----------------------------
-
-                                               Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
-
-   H+             1.788e-005  1.631e-005    -4.748    -4.787    -0.040      0.00
-   OH-            6.901e-010  6.203e-010    -9.161    -9.207    -0.046     -4.03
-   H2O            5.551e+001  9.996e-001     1.744    -0.000     0.000     18.07
-Cl           1.020e-002
-   Cl-            1.020e-002  9.175e-003    -1.991    -2.037    -0.046     18.14
-   Fe_diCl+       7.411e-007  6.676e-007    -6.130    -6.175    -0.045     (0)  
-   Fe_triCl+2     8.433e-010  5.552e-010    -9.074    -9.256    -0.182     (0)  
-   Fe_triCl2+     2.526e-011  2.275e-011   -10.598   -10.643    -0.045     (0)  
-   Fe_triCl3      2.083e-014  2.088e-014   -13.681   -13.680     0.001     (0)  
-Fe_di        8.080e-005
-   Fe_di+2        8.006e-005  5.271e-005    -4.097    -4.278    -0.182     (0)  
-   Fe_diCl+       7.411e-007  6.676e-007    -6.130    -6.175    -0.045     (0)  
-   Fe_diOH+       1.134e-009  1.021e-009    -8.945    -8.991    -0.045     (0)  
-Fe_tri       1.920e-005
-   Fe_tri(OH)2+   1.786e-005  1.609e-005    -4.748    -4.794    -0.045     (0)  
-   Fe_triOH+2     1.204e-006  7.928e-007    -5.919    -6.101    -0.182     (0)  
-   Fe_tri(OH)3    1.267e-007  1.270e-007    -6.897    -6.896     0.001     (0)  
-   Fe_tri+3       5.132e-009  2.004e-009    -8.290    -8.698    -0.408     (0)  
-   Fe_triCl+2     8.433e-010  5.552e-010    -9.074    -9.256    -0.182     (0)  
-   Fe_tri2(OH)2+4  9.004e-011  1.692e-011   -10.046   -10.772    -0.726     (0)  
-   Fe_triCl2+     2.526e-011  2.275e-011   -10.598   -10.643    -0.045     (0)  
-   Fe_tri(OH)4-   7.880e-012  7.098e-012   -11.103   -11.149    -0.045     (0)  
-   Fe_tri3(OH)4+5  7.750e-013  5.687e-014   -12.111   -13.245    -1.134     (0)  
-   Fe_triCl3      2.083e-014  2.088e-014   -13.681   -13.680     0.001     (0)  
-H(0)         0.000e+000
-   H2             0.000e+000  0.000e+000   -44.410   -44.409     0.001     28.61
-Na           1.000e-002
-   Na+            1.000e-002  9.022e-003    -2.000    -2.045    -0.045     -1.31
-   NaOH           5.583e-022  5.596e-022   -21.253   -21.252     0.001     (0)  
-O(0)         5.465e-004
-   O2             2.732e-004  2.739e-004    -3.563    -3.562     0.001     30.40
-
-------------------------------Saturation indices-------------------------------
-
-	Phase               SI   log IAP   log K(298 K,   1 atm)
-
-	Goethite          6.66      5.66   -1.00  Fe_triOOH
-	H2(g)           -41.31    -44.41   -3.10  H2
-	H2O(g)           -1.50     -0.00    1.50  H2O
-	Halite           -5.65     -4.08    1.57  NaCl
-	O2(g)            -0.67     -3.56   -2.89  O2	 Pressure   0.2 atm, phi 1.000.
-
-
-Reaction step 11.
-
-Using solution 1.	
-Using pure phase assemblage 1.	
-Using kinetics 1.	
-
-Kinetics 1.	
-
-	Time step: 172800 seconds  (Incremented time: 864000 seconds)
-
-	Rate name       Delta Moles Total Moles   Reactant        Coefficient
-
-	Fe_di_ox        -1.451e-006  1.000e+000   Fe_di                    -1
-	                                          Fe_tri                    1
-
--------------------------------Phase assemblage--------------------------------
-
-                                                      Moles in assemblage
-Phase               SI  log IAP  log K(T, P)   Initial       Final       Delta
-
-O2(g)            -0.67    -3.56     -2.89   1.000e+001  1.000e+001 -3.627e-007
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	Cl               1.020e-002  1.020e-002
-	Fe_di            7.935e-005  7.935e-005
-	Fe_tri           2.065e-005  2.065e-005
-	Na               1.000e-002  1.000e-002
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   4.758      Charge balance
-                                       pe  =  15.872      Adjusted to redox equilibrium
-       Specific Conductance (uS/cm, 25 oC) = 1205
-                          Density (g/cm3)  =   0.99747
-                               Volume (L)  =   1.00315
-                        Activity of water  =   1.000
-                           Ionic strength  =  1.028e-002
-                       Mass of water (kg)  =  1.000e+000
-                 Total alkalinity (eq/kg)  =  2.088e-005
-                    Total carbon (mol/kg)  =  0.000e+000
-                       Total CO2 (mol/kg)  =  0.000e+000
-                      Temperature (deg C)  =  25.00
-                  Electrical balance (eq)  = -4.574e-017
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  40
-                                  Total H  = 1.110124e+002
-                                  Total O  = 5.550677e+001
-
-----------------------------Distribution of species----------------------------
-
-                                               Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
-
-   H+             1.915e-005  1.747e-005    -4.718    -4.758    -0.040      0.00
-   OH-            6.443e-010  5.791e-010    -9.191    -9.237    -0.046     -4.03
-   H2O            5.551e+001  9.996e-001     1.744    -0.000     0.000     18.07
-Cl           1.020e-002
-   Cl-            1.020e-002  9.175e-003    -1.991    -2.037    -0.046     18.14
-   Fe_diCl+       7.278e-007  6.556e-007    -6.138    -6.183    -0.045     (0)  
-   Fe_triCl+2     1.036e-009  6.823e-010    -8.985    -9.166    -0.182     (0)  
-   Fe_triCl2+     3.104e-011  2.796e-011   -10.508   -10.553    -0.045     (0)  
-   Fe_triCl3      2.559e-014  2.565e-014   -13.592   -13.591     0.001     (0)  
-Fe_di        7.935e-005
-   Fe_di+2        7.862e-005  5.177e-005    -4.104    -4.286    -0.182     (0)  
-   Fe_diCl+       7.278e-007  6.556e-007    -6.138    -6.183    -0.045     (0)  
-   Fe_diOH+       1.040e-009  9.366e-010    -8.983    -9.028    -0.045     (0)  
-Fe_tri       2.065e-005
-   Fe_tri(OH)2+   1.913e-005  1.723e-005    -4.718    -4.764    -0.045     (0)  
-   Fe_triOH+2     1.382e-006  9.096e-007    -5.860    -6.041    -0.182     (0)  
-   Fe_tri(OH)3    1.267e-007  1.270e-007    -6.897    -6.896     0.001     (0)  
-   Fe_tri+3       6.306e-009  2.462e-009    -8.200    -8.609    -0.408     (0)  
-   Fe_triCl+2     1.036e-009  6.823e-010    -8.985    -9.166    -0.182     (0)  
-   Fe_tri2(OH)2+4  1.185e-010  2.227e-011    -9.926   -10.652    -0.726     (0)  
-   Fe_triCl2+     3.104e-011  2.796e-011   -10.508   -10.553    -0.045     (0)  
-   Fe_tri(OH)4-   7.358e-012  6.628e-012   -11.133   -11.179    -0.045     (0)  
-   Fe_tri3(OH)4+5  1.093e-012  8.019e-014   -11.961   -13.096    -1.134     (0)  
-   Fe_triCl3      2.559e-014  2.565e-014   -13.592   -13.591     0.001     (0)  
-H(0)         0.000e+000
-   H2             0.000e+000  0.000e+000   -44.410   -44.409     0.001     28.61
-Na           1.000e-002
-   Na+            1.000e-002  9.022e-003    -2.000    -2.045    -0.045     -1.31
-   NaOH           5.213e-022  5.225e-022   -21.283   -21.282     0.001     (0)  
-O(0)         5.465e-004
-   O2             2.732e-004  2.739e-004    -3.563    -3.562     0.001     30.40
-
-------------------------------Saturation indices-------------------------------
-
-	Phase               SI   log IAP   log K(298 K,   1 atm)
-
-	Goethite          6.66      5.66   -1.00  Fe_triOOH
-	H2(g)           -41.31    -44.41   -3.10  H2
-	H2O(g)           -1.50     -0.00    1.50  H2O
-	Halite           -5.65     -4.08    1.57  NaCl
-	O2(g)            -0.67     -3.56   -2.89  O2	 Pressure   0.2 atm, phi 1.000.
-
-
-------------------
-End of simulation.
-------------------
-
-------------------------------------
-Reading input data for simulation 3.
-------------------------------------
-
-------------------------------
-End of Run after 0.74 Seconds.
-------------------------------
-
diff --git a/examples_pc/ex9.sel b/examples_pc/ex9.sel
deleted file mode 100644
index 1faabefa..00000000
--- a/examples_pc/ex9.sel
+++ /dev/null
@@ -1,13 +0,0 @@
-        Days	       Fe(2)	       Fe(3)	          pH	 si_goethite	
- 0.0000e+000	 1.0000e+002	 0.0000e+000	 7.0000e+000	-9.9990e+001	
- 1.1574e-003	 9.8934e+001	 1.0659e+000	 6.0444e+000	 6.6428e+000	
- 5.7870e-003	 9.8192e+001	 1.8075e+000	 5.8065e+000	 6.6545e+000	
- 4.1667e-002	 9.6567e+001	 3.4332e+000	 5.5216e+000	 6.6603e+000	
- 1.6667e-001	 9.4600e+001	 5.4003e+000	 5.3238e+000	 6.6621e+000	
- 4.1667e-001	 9.2711e+001	 7.2889e+000	 5.1945e+000	 6.6628e+000	
- 1.0000e+000	 9.0288e+001	 9.7124e+000	 5.0720e+000	 6.6633e+000	
- 2.0000e+000	 8.7808e+001	 1.2192e+001	 4.9760e+000	 6.6635e+000	
- 4.0000e+000	 8.4698e+001	 1.5302e+001	 4.8811e+000	 6.6638e+000	
- 6.0000e+000	 8.2526e+001	 1.7474e+001	 4.8262e+000	 6.6639e+000	
- 8.0000e+000	 8.0803e+001	 1.9197e+001	 4.7875e+000	 6.6640e+000	
- 1.0000e+001	 7.9352e+001	 2.0648e+001	 4.7577e+000	 6.6640e+000	

From 91b76cb48a00684fed9651bcc85774a1b977fa27 Mon Sep 17 00:00:00 2001
From: David Parkhurst <dlparkhurst@gmail.com>
Date: Mon, 14 Oct 2024 15:49:58 -0600
Subject: [PATCH 221/384] Tony's changes for viscosity and heat in transport.
 ex13_impl failed in Release.

---
 ex12b     |   37 +-
 ex12b.out | 9240 ++++++++++++++---------------------------------------
 2 files changed, 2360 insertions(+), 6917 deletions(-)

diff --git a/ex12b b/ex12b
index f7f3af99..0130b7dc 100644
--- a/ex12b
+++ b/ex12b
@@ -1,4 +1,4 @@
-#DATABASE ../database/phreeqc.dat
+DATABASE ../database/phreeqc.dat
 #PRINT
 #   -reset   false
 
@@ -15,14 +15,16 @@ EXCHANGE 1-31
     KX    0.048
 END
 TRANSPORT
-   -cells 30
+   -cells 10
    -lengths 0.3333333
    -shifts 1
    -flow_direction         diffusion
    -boundary_conditions    constant  closed
    -thermal_diffusion      3.0    # heat is retarded equal to Na
    -diffusion_coefficient  0.3e-9  # m^2/s
-   -time_step              1.0e+10  1 # max_mixf = 2/9 = Dt_max * De / Dx^2. Dt_max = 8.2140e+07 seconds, Number of mixes = 1e10 / 8.214e7 = 122
+# -multi_d true 0.3e-9 1 0.05 1.0 false
+# -implicit true 
+   -time_step              1.0e+9  1 # max_mixf = 2/9 = Dt_max * De / Dx^2. Dt_max = 8.2140e+07 seconds, Number of mixes = 1e10 / 8.214e7 = 122
 USER_GRAPH 1 Example 12b
    -headings Tradit:Na Cl TC Analyt
    # -headings TC Analyt
@@ -57,18 +59,35 @@ USER_GRAPH 1 Example 12b
    -end
 END
 
-Reinitialize the column...
+# Reinitialize the column...
 copy cell 31 1-30
 END
 TRANSPORT
-   -multi_d true 0.3e-9 1 0.05 0 false # will give the traditional results when tc = 25 throughout
-   -thermal_diffusion  3.0 1.33e-9  # efine the diffusion coefficient for heat to be equal to Na
+-shifts 1
+   -multi_d true 2.33e-9 1 0.05 0 false # will give the traditional results when tc = 25 throughout
+   -thermal_diffusion  3.0 2.33e-9  # define the diffusion coefficient for heat equal to Na
+USER_GRAPH 1 Example 12b
+   -headings MultiD&Visc:Na Cl TC
+   -start
+  10 x = DIST
+  20 PLOT_XY x, TOT("Na")*1000, symbol = Circle, line_width = 0, symbol_size = 5, color = Red
+  30 PLOT_XY x, TOT("Cl")*1000, symbol = Circle, line_width = 0, symbol_size = 5, color = Green
+  40 PLOT_XY x, TC,             symbol = Circle, line_width = 0, symbol_size = 5, y-axis 2, color = Blue
+END
+# Reinitialize the column...
+copy cell 31 1-30
+USER_GRAPH 1; -connect_simulations false
+END
+TRANSPORT
+-shifts 1
+   -multi_d true 2.33e-9 1 0.05 0 false # will give the traditional results when tc = 25 throughout
+   -thermal_diffusion  3.0 2.33e-9  # define the diffusion coefficient for heat equal to Na
    -implicit true 3 -12             # max_mixf = 3, min_dif_LM = -12
 USER_GRAPH 1 Example 12b
    -headings MultiD&Visc&Implicit:Na Cl TC
    -start
   10 x = DIST
-  20 PLOT_XY x, TOT("Na")*1000, symbol = Circle, line_width = 0, symbol_size = 5, color = Red
-  30 PLOT_XY x, TOT("Cl")*1000, symbol = Circle, line_width = 0, symbol_size = 5, color = Green
-  40 PLOT_XY x, TC,             symbol = Circle, line_width = 0, symbol_size = 8, y-axis 2, color = Blue
+  20 PLOT_XY x, TOT("Na")*1000, symbol = XCross, line_width = 0, symbol_size = 9, color = Red
+  30 PLOT_XY x, TOT("Cl")*1000, symbol = XCross, line_width = 0, symbol_size = 9, color = Green
+  40 PLOT_XY x, TC,             symbol = XCross, line_width = 0, symbol_size = 9, y-axis 2, color = Blue
 END
diff --git a/ex12b.out b/ex12b.out
index 00f8b1d0..291017e7 100644
--- a/ex12b.out
+++ b/ex12b.out
@@ -118,10 +118,10 @@ Initial solution 1.	24 mM KBr, initial temp 0C
 
                                        pH  =   7.000    
                                        pe  =   4.000    
-      Specific Conductance (µS/cm,   0°C)  = 1804
+      Specific Conductance (µS/cm,   0°C)  = 1805
                           Density (g/cm³)  =   1.00197
                                Volume (L)  =   1.00089
-                        Viscosity (mPa s)  =   1.78750
+                        Viscosity (mPa s)  =   1.78740
                         Activity of water  =   0.999
                  Ionic strength (mol/kgw)  =   2.400e-02
                        Mass of water (kg)  =   1.000e+00
@@ -249,16 +249,16 @@ Reading input data for simulation 2.
 ------------------------------------
 
 	TRANSPORT
-	   cells 30
+	   cells 10
 	   lengths 0.3333333
 	   shifts 1
 	   flow_direction         diffusion
 	   boundary_conditions    constant  closed
 	   thermal_diffusion      3.0    # heat is retarded equal to Na
 	   diffusion_coefficient  0.3e-9  # m^2/s
-	   time_step              1.0e+10  1 # max_mixf = 2/9 = Dt_max * De / Dx^2. Dt_max = 8.2140e+07 seconds, Number of mixes = 1e10 / 8.214e7 = 122
+	   time_step              1.0e+9  1 # max_mixf = 2/9 = Dt_max * De / Dx^2. Dt_max = 8.2140e+07 seconds, Number of mixes = 1e10 / 8.214e7 = 122
 	USER_GRAPH 1 Example 12b
-WARNING: Cell-lengths were read for 1 cells. Last value is used till cell 30.
+WARNING: Cell-lengths were read for 1 cells. Last value is used till cell 10.
 WARNING: No dispersivities were read; disp = 0 assumed.
 	   -headings Tradit:Na Cl TC Analyt
 	   -chart_title "Compare traditional and multicomponent diffusive transport"
@@ -376,10 +376,10 @@ X                4.800e-02 mol
 
                                        pH  =   7.000      Charge balance
                                        pe  =  12.957      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,   0°C)  = 1804
+      Specific Conductance (µS/cm,   0°C)  = 1805
                           Density (g/cm³)  =   1.00197
                                Volume (L)  =   1.00089
-                        Viscosity (mPa s)  =   1.78750
+                        Viscosity (mPa s)  =   1.78740
                         Activity of water  =   0.999
                  Ionic strength (mol/kgw)  =   2.400e-02
                        Mass of water (kg)  =   1.000e+00
@@ -442,10 +442,10 @@ X                4.800e-02 mol
 
                                        pH  =   7.000      Charge balance
                                        pe  =  12.957      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,   0°C)  = 1804
+      Specific Conductance (µS/cm,   0°C)  = 1805
                           Density (g/cm³)  =   1.00197
                                Volume (L)  =   1.00089
-                        Viscosity (mPa s)  =   1.78750
+                        Viscosity (mPa s)  =   1.78740
                         Activity of water  =   0.999
                  Ionic strength (mol/kgw)  =   2.400e-02
                        Mass of water (kg)  =   1.000e+00
@@ -508,10 +508,10 @@ X                4.800e-02 mol
 
                                        pH  =   7.000      Charge balance
                                        pe  =  12.957      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,   0°C)  = 1804
+      Specific Conductance (µS/cm,   0°C)  = 1805
                           Density (g/cm³)  =   1.00197
                                Volume (L)  =   1.00089
-                        Viscosity (mPa s)  =   1.78750
+                        Viscosity (mPa s)  =   1.78740
                         Activity of water  =   0.999
                  Ionic strength (mol/kgw)  =   2.400e-02
                        Mass of water (kg)  =   1.000e+00
@@ -574,10 +574,10 @@ X                4.800e-02 mol
 
                                        pH  =   7.000      Charge balance
                                        pe  =  12.957      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,   0°C)  = 1804
+      Specific Conductance (µS/cm,   0°C)  = 1805
                           Density (g/cm³)  =   1.00197
                                Volume (L)  =   1.00089
-                        Viscosity (mPa s)  =   1.78750
+                        Viscosity (mPa s)  =   1.78740
                         Activity of water  =   0.999
                  Ionic strength (mol/kgw)  =   2.400e-02
                        Mass of water (kg)  =   1.000e+00
@@ -640,10 +640,10 @@ X                4.800e-02 mol
 
                                        pH  =   7.000      Charge balance
                                        pe  =  12.957      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,   0°C)  = 1804
+      Specific Conductance (µS/cm,   0°C)  = 1805
                           Density (g/cm³)  =   1.00197
                                Volume (L)  =   1.00089
-                        Viscosity (mPa s)  =   1.78750
+                        Viscosity (mPa s)  =   1.78740
                         Activity of water  =   0.999
                  Ionic strength (mol/kgw)  =   2.400e-02
                        Mass of water (kg)  =   1.000e+00
@@ -706,10 +706,10 @@ X                4.800e-02 mol
 
                                        pH  =   7.000      Charge balance
                                        pe  =  12.957      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,   0°C)  = 1804
+      Specific Conductance (µS/cm,   0°C)  = 1805
                           Density (g/cm³)  =   1.00197
                                Volume (L)  =   1.00089
-                        Viscosity (mPa s)  =   1.78750
+                        Viscosity (mPa s)  =   1.78740
                         Activity of water  =   0.999
                  Ionic strength (mol/kgw)  =   2.400e-02
                        Mass of water (kg)  =   1.000e+00
@@ -772,10 +772,10 @@ X                4.800e-02 mol
 
                                        pH  =   7.000      Charge balance
                                        pe  =  12.957      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,   0°C)  = 1804
+      Specific Conductance (µS/cm,   0°C)  = 1805
                           Density (g/cm³)  =   1.00197
                                Volume (L)  =   1.00089
-                        Viscosity (mPa s)  =   1.78750
+                        Viscosity (mPa s)  =   1.78740
                         Activity of water  =   0.999
                  Ionic strength (mol/kgw)  =   2.400e-02
                        Mass of water (kg)  =   1.000e+00
@@ -838,10 +838,10 @@ X                4.800e-02 mol
 
                                        pH  =   7.000      Charge balance
                                        pe  =  12.957      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,   0°C)  = 1804
+      Specific Conductance (µS/cm,   0°C)  = 1805
                           Density (g/cm³)  =   1.00197
                                Volume (L)  =   1.00089
-                        Viscosity (mPa s)  =   1.78750
+                        Viscosity (mPa s)  =   1.78740
                         Activity of water  =   0.999
                  Ionic strength (mol/kgw)  =   2.400e-02
                        Mass of water (kg)  =   1.000e+00
@@ -904,10 +904,10 @@ X                4.800e-02 mol
 
                                        pH  =   7.000      Charge balance
                                        pe  =  12.957      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,   0°C)  = 1804
+      Specific Conductance (µS/cm,   0°C)  = 1805
                           Density (g/cm³)  =   1.00197
                                Volume (L)  =   1.00089
-                        Viscosity (mPa s)  =   1.78750
+                        Viscosity (mPa s)  =   1.78740
                         Activity of water  =   0.999
                  Ionic strength (mol/kgw)  =   2.400e-02
                        Mass of water (kg)  =   1.000e+00
@@ -970,10 +970,10 @@ X                4.800e-02 mol
 
                                        pH  =   7.000      Charge balance
                                        pe  =  12.957      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,   0°C)  = 1804
+      Specific Conductance (µS/cm,   0°C)  = 1805
                           Density (g/cm³)  =   1.00197
                                Volume (L)  =   1.00089
-                        Viscosity (mPa s)  =   1.78750
+                        Viscosity (mPa s)  =   1.78740
                         Activity of water  =   0.999
                  Ionic strength (mol/kgw)  =   2.400e-02
                        Mass of water (kg)  =   1.000e+00
@@ -1013,1328 +1013,8 @@ O(0)          1.011e-15
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
 
-Using solution 11.	24 mM KBr, initial temp 0C
-Using exchange 11.	
-
------------------------------Exchange composition------------------------------
-
-X                4.800e-02 mol
-
-	                               Equiv-    Equivalent      Log 
-	Species             Moles      alents      Fraction     Gamma
-
-	KX                4.800e-02   4.800e-02   1.000e+00    -0.000
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	Br                2.400e-02   2.400e-02
-	K                 2.400e-02   2.400e-02
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   7.000      Charge balance
-                                       pe  =  12.957      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,   0°C)  = 1804
-                          Density (g/cm³)  =   1.00197
-                               Volume (L)  =   1.00089
-                        Viscosity (mPa s)  =   1.78750
-                        Activity of water  =   0.999
-                 Ionic strength (mol/kgw)  =   2.400e-02
-                       Mass of water (kg)  =   1.000e+00
-                 Total alkalinity (eq/kg)  =  -9.945e-08
-                         Temperature (°C)  =   0.00
-                  Electrical balance (eq)  =   9.945e-08
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
-                               Iterations  =  13 (143 overall)
-                                  Total H  = 1.110124e+02
-                                  Total O  = 5.550622e+01
-
-----------------------------Distribution of species----------------------------
-
-                                               Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
-
-   H+              1.128e-07   1.000e-07    -6.948    -7.000    -0.052      0.00
-   OH-             1.336e-08   1.151e-08    -7.874    -7.939    -0.065     -6.05
-   H2O             5.551e+01   9.992e-01     1.744    -0.000     0.000     18.02
-Br            2.400e-02
-   Br-             2.400e-02   2.061e-02    -1.620    -1.686    -0.066     22.49
-H(0)          0.000e+00
-   H2              0.000e+00   0.000e+00   -42.949   -42.947     0.002     28.65
-K             2.400e-02
-   K+              2.400e-02   2.070e-02    -1.620    -1.684    -0.064      7.84
-O(0)          1.011e-15
-   O2              5.053e-16   5.081e-16   -15.296   -15.294     0.002     27.49
-
-------------------------------Saturation indices-------------------------------
-
-  Phase               SI** log IAP   log K(273 K,   1 atm)
-
-  H2(g)           -39.94    -42.95   -3.01  H2
-  H2O(g)           -2.21     -0.00    2.21  H2O
-  O2(g)           -12.64    -15.29   -2.66  O2
-
-**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
-  For ideal gases, phi = 1.
-
-Using solution 12.	24 mM KBr, initial temp 0C
-Using exchange 12.	
-
------------------------------Exchange composition------------------------------
-
-X                4.800e-02 mol
-
-	                               Equiv-    Equivalent      Log 
-	Species             Moles      alents      Fraction     Gamma
-
-	KX                4.800e-02   4.800e-02   1.000e+00    -0.000
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	Br                2.400e-02   2.400e-02
-	K                 2.400e-02   2.400e-02
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   7.000      Charge balance
-                                       pe  =  12.957      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,   0°C)  = 1804
-                          Density (g/cm³)  =   1.00197
-                               Volume (L)  =   1.00089
-                        Viscosity (mPa s)  =   1.78750
-                        Activity of water  =   0.999
-                 Ionic strength (mol/kgw)  =   2.400e-02
-                       Mass of water (kg)  =   1.000e+00
-                 Total alkalinity (eq/kg)  =  -9.945e-08
-                         Temperature (°C)  =   0.00
-                  Electrical balance (eq)  =   9.945e-08
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
-                               Iterations  =  13 (156 overall)
-                                  Total H  = 1.110124e+02
-                                  Total O  = 5.550622e+01
-
-----------------------------Distribution of species----------------------------
-
-                                               Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
-
-   H+              1.128e-07   1.000e-07    -6.948    -7.000    -0.052      0.00
-   OH-             1.336e-08   1.151e-08    -7.874    -7.939    -0.065     -6.05
-   H2O             5.551e+01   9.992e-01     1.744    -0.000     0.000     18.02
-Br            2.400e-02
-   Br-             2.400e-02   2.061e-02    -1.620    -1.686    -0.066     22.49
-H(0)          0.000e+00
-   H2              0.000e+00   0.000e+00   -42.949   -42.947     0.002     28.65
-K             2.400e-02
-   K+              2.400e-02   2.070e-02    -1.620    -1.684    -0.064      7.84
-O(0)          1.011e-15
-   O2              5.053e-16   5.081e-16   -15.296   -15.294     0.002     27.49
-
-------------------------------Saturation indices-------------------------------
-
-  Phase               SI** log IAP   log K(273 K,   1 atm)
-
-  H2(g)           -39.94    -42.95   -3.01  H2
-  H2O(g)           -2.21     -0.00    2.21  H2O
-  O2(g)           -12.64    -15.29   -2.66  O2
-
-**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
-  For ideal gases, phi = 1.
-
-Using solution 13.	24 mM KBr, initial temp 0C
-Using exchange 13.	
-
------------------------------Exchange composition------------------------------
-
-X                4.800e-02 mol
-
-	                               Equiv-    Equivalent      Log 
-	Species             Moles      alents      Fraction     Gamma
-
-	KX                4.800e-02   4.800e-02   1.000e+00    -0.000
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	Br                2.400e-02   2.400e-02
-	K                 2.400e-02   2.400e-02
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   7.000      Charge balance
-                                       pe  =  12.957      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,   0°C)  = 1804
-                          Density (g/cm³)  =   1.00197
-                               Volume (L)  =   1.00089
-                        Viscosity (mPa s)  =   1.78750
-                        Activity of water  =   0.999
-                 Ionic strength (mol/kgw)  =   2.400e-02
-                       Mass of water (kg)  =   1.000e+00
-                 Total alkalinity (eq/kg)  =  -9.945e-08
-                         Temperature (°C)  =   0.00
-                  Electrical balance (eq)  =   9.945e-08
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
-                               Iterations  =  13 (169 overall)
-                                  Total H  = 1.110124e+02
-                                  Total O  = 5.550622e+01
-
-----------------------------Distribution of species----------------------------
-
-                                               Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
-
-   H+              1.128e-07   1.000e-07    -6.948    -7.000    -0.052      0.00
-   OH-             1.336e-08   1.151e-08    -7.874    -7.939    -0.065     -6.05
-   H2O             5.551e+01   9.992e-01     1.744    -0.000     0.000     18.02
-Br            2.400e-02
-   Br-             2.400e-02   2.061e-02    -1.620    -1.686    -0.066     22.49
-H(0)          0.000e+00
-   H2              0.000e+00   0.000e+00   -42.949   -42.947     0.002     28.65
-K             2.400e-02
-   K+              2.400e-02   2.070e-02    -1.620    -1.684    -0.064      7.84
-O(0)          1.011e-15
-   O2              5.053e-16   5.081e-16   -15.296   -15.294     0.002     27.49
-
-------------------------------Saturation indices-------------------------------
-
-  Phase               SI** log IAP   log K(273 K,   1 atm)
-
-  H2(g)           -39.94    -42.95   -3.01  H2
-  H2O(g)           -2.21     -0.00    2.21  H2O
-  O2(g)           -12.64    -15.29   -2.66  O2
-
-**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
-  For ideal gases, phi = 1.
-
-Using solution 14.	24 mM KBr, initial temp 0C
-Using exchange 14.	
-
------------------------------Exchange composition------------------------------
-
-X                4.800e-02 mol
-
-	                               Equiv-    Equivalent      Log 
-	Species             Moles      alents      Fraction     Gamma
-
-	KX                4.800e-02   4.800e-02   1.000e+00    -0.000
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	Br                2.400e-02   2.400e-02
-	K                 2.400e-02   2.400e-02
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   7.000      Charge balance
-                                       pe  =  12.957      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,   0°C)  = 1804
-                          Density (g/cm³)  =   1.00197
-                               Volume (L)  =   1.00089
-                        Viscosity (mPa s)  =   1.78750
-                        Activity of water  =   0.999
-                 Ionic strength (mol/kgw)  =   2.400e-02
-                       Mass of water (kg)  =   1.000e+00
-                 Total alkalinity (eq/kg)  =  -9.945e-08
-                         Temperature (°C)  =   0.00
-                  Electrical balance (eq)  =   9.945e-08
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
-                               Iterations  =  13 (182 overall)
-                                  Total H  = 1.110124e+02
-                                  Total O  = 5.550622e+01
-
-----------------------------Distribution of species----------------------------
-
-                                               Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
-
-   H+              1.128e-07   1.000e-07    -6.948    -7.000    -0.052      0.00
-   OH-             1.336e-08   1.151e-08    -7.874    -7.939    -0.065     -6.05
-   H2O             5.551e+01   9.992e-01     1.744    -0.000     0.000     18.02
-Br            2.400e-02
-   Br-             2.400e-02   2.061e-02    -1.620    -1.686    -0.066     22.49
-H(0)          0.000e+00
-   H2              0.000e+00   0.000e+00   -42.949   -42.947     0.002     28.65
-K             2.400e-02
-   K+              2.400e-02   2.070e-02    -1.620    -1.684    -0.064      7.84
-O(0)          1.011e-15
-   O2              5.053e-16   5.081e-16   -15.296   -15.294     0.002     27.49
-
-------------------------------Saturation indices-------------------------------
-
-  Phase               SI** log IAP   log K(273 K,   1 atm)
-
-  H2(g)           -39.94    -42.95   -3.01  H2
-  H2O(g)           -2.21     -0.00    2.21  H2O
-  O2(g)           -12.64    -15.29   -2.66  O2
-
-**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
-  For ideal gases, phi = 1.
-
-Using solution 15.	24 mM KBr, initial temp 0C
-Using exchange 15.	
-
------------------------------Exchange composition------------------------------
-
-X                4.800e-02 mol
-
-	                               Equiv-    Equivalent      Log 
-	Species             Moles      alents      Fraction     Gamma
-
-	KX                4.800e-02   4.800e-02   1.000e+00    -0.000
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	Br                2.400e-02   2.400e-02
-	K                 2.400e-02   2.400e-02
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   7.000      Charge balance
-                                       pe  =  12.957      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,   0°C)  = 1804
-                          Density (g/cm³)  =   1.00197
-                               Volume (L)  =   1.00089
-                        Viscosity (mPa s)  =   1.78750
-                        Activity of water  =   0.999
-                 Ionic strength (mol/kgw)  =   2.400e-02
-                       Mass of water (kg)  =   1.000e+00
-                 Total alkalinity (eq/kg)  =  -9.945e-08
-                         Temperature (°C)  =   0.00
-                  Electrical balance (eq)  =   9.945e-08
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
-                               Iterations  =  13 (195 overall)
-                                  Total H  = 1.110124e+02
-                                  Total O  = 5.550622e+01
-
-----------------------------Distribution of species----------------------------
-
-                                               Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
-
-   H+              1.128e-07   1.000e-07    -6.948    -7.000    -0.052      0.00
-   OH-             1.336e-08   1.151e-08    -7.874    -7.939    -0.065     -6.05
-   H2O             5.551e+01   9.992e-01     1.744    -0.000     0.000     18.02
-Br            2.400e-02
-   Br-             2.400e-02   2.061e-02    -1.620    -1.686    -0.066     22.49
-H(0)          0.000e+00
-   H2              0.000e+00   0.000e+00   -42.949   -42.947     0.002     28.65
-K             2.400e-02
-   K+              2.400e-02   2.070e-02    -1.620    -1.684    -0.064      7.84
-O(0)          1.011e-15
-   O2              5.053e-16   5.081e-16   -15.296   -15.294     0.002     27.49
-
-------------------------------Saturation indices-------------------------------
-
-  Phase               SI** log IAP   log K(273 K,   1 atm)
-
-  H2(g)           -39.94    -42.95   -3.01  H2
-  H2O(g)           -2.21     -0.00    2.21  H2O
-  O2(g)           -12.64    -15.29   -2.66  O2
-
-**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
-  For ideal gases, phi = 1.
-
-Using solution 16.	24 mM KBr, initial temp 0C
-Using exchange 16.	
-
------------------------------Exchange composition------------------------------
-
-X                4.800e-02 mol
-
-	                               Equiv-    Equivalent      Log 
-	Species             Moles      alents      Fraction     Gamma
-
-	KX                4.800e-02   4.800e-02   1.000e+00    -0.000
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	Br                2.400e-02   2.400e-02
-	K                 2.400e-02   2.400e-02
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   7.000      Charge balance
-                                       pe  =  12.957      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,   0°C)  = 1804
-                          Density (g/cm³)  =   1.00197
-                               Volume (L)  =   1.00089
-                        Viscosity (mPa s)  =   1.78750
-                        Activity of water  =   0.999
-                 Ionic strength (mol/kgw)  =   2.400e-02
-                       Mass of water (kg)  =   1.000e+00
-                 Total alkalinity (eq/kg)  =  -9.945e-08
-                         Temperature (°C)  =   0.00
-                  Electrical balance (eq)  =   9.945e-08
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
-                               Iterations  =  13 (208 overall)
-                                  Total H  = 1.110124e+02
-                                  Total O  = 5.550622e+01
-
-----------------------------Distribution of species----------------------------
-
-                                               Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
-
-   H+              1.128e-07   1.000e-07    -6.948    -7.000    -0.052      0.00
-   OH-             1.336e-08   1.151e-08    -7.874    -7.939    -0.065     -6.05
-   H2O             5.551e+01   9.992e-01     1.744    -0.000     0.000     18.02
-Br            2.400e-02
-   Br-             2.400e-02   2.061e-02    -1.620    -1.686    -0.066     22.49
-H(0)          0.000e+00
-   H2              0.000e+00   0.000e+00   -42.949   -42.947     0.002     28.65
-K             2.400e-02
-   K+              2.400e-02   2.070e-02    -1.620    -1.684    -0.064      7.84
-O(0)          1.011e-15
-   O2              5.053e-16   5.081e-16   -15.296   -15.294     0.002     27.49
-
-------------------------------Saturation indices-------------------------------
-
-  Phase               SI** log IAP   log K(273 K,   1 atm)
-
-  H2(g)           -39.94    -42.95   -3.01  H2
-  H2O(g)           -2.21     -0.00    2.21  H2O
-  O2(g)           -12.64    -15.29   -2.66  O2
-
-**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
-  For ideal gases, phi = 1.
-
-Using solution 17.	24 mM KBr, initial temp 0C
-Using exchange 17.	
-
------------------------------Exchange composition------------------------------
-
-X                4.800e-02 mol
-
-	                               Equiv-    Equivalent      Log 
-	Species             Moles      alents      Fraction     Gamma
-
-	KX                4.800e-02   4.800e-02   1.000e+00    -0.000
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	Br                2.400e-02   2.400e-02
-	K                 2.400e-02   2.400e-02
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   7.000      Charge balance
-                                       pe  =  12.957      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,   0°C)  = 1804
-                          Density (g/cm³)  =   1.00197
-                               Volume (L)  =   1.00089
-                        Viscosity (mPa s)  =   1.78750
-                        Activity of water  =   0.999
-                 Ionic strength (mol/kgw)  =   2.400e-02
-                       Mass of water (kg)  =   1.000e+00
-                 Total alkalinity (eq/kg)  =  -9.945e-08
-                         Temperature (°C)  =   0.00
-                  Electrical balance (eq)  =   9.945e-08
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
-                               Iterations  =  13 (221 overall)
-                                  Total H  = 1.110124e+02
-                                  Total O  = 5.550622e+01
-
-----------------------------Distribution of species----------------------------
-
-                                               Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
-
-   H+              1.128e-07   1.000e-07    -6.948    -7.000    -0.052      0.00
-   OH-             1.336e-08   1.151e-08    -7.874    -7.939    -0.065     -6.05
-   H2O             5.551e+01   9.992e-01     1.744    -0.000     0.000     18.02
-Br            2.400e-02
-   Br-             2.400e-02   2.061e-02    -1.620    -1.686    -0.066     22.49
-H(0)          0.000e+00
-   H2              0.000e+00   0.000e+00   -42.949   -42.947     0.002     28.65
-K             2.400e-02
-   K+              2.400e-02   2.070e-02    -1.620    -1.684    -0.064      7.84
-O(0)          1.011e-15
-   O2              5.053e-16   5.081e-16   -15.296   -15.294     0.002     27.49
-
-------------------------------Saturation indices-------------------------------
-
-  Phase               SI** log IAP   log K(273 K,   1 atm)
-
-  H2(g)           -39.94    -42.95   -3.01  H2
-  H2O(g)           -2.21     -0.00    2.21  H2O
-  O2(g)           -12.64    -15.29   -2.66  O2
-
-**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
-  For ideal gases, phi = 1.
-
-Using solution 18.	24 mM KBr, initial temp 0C
-Using exchange 18.	
-
------------------------------Exchange composition------------------------------
-
-X                4.800e-02 mol
-
-	                               Equiv-    Equivalent      Log 
-	Species             Moles      alents      Fraction     Gamma
-
-	KX                4.800e-02   4.800e-02   1.000e+00    -0.000
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	Br                2.400e-02   2.400e-02
-	K                 2.400e-02   2.400e-02
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   7.000      Charge balance
-                                       pe  =  12.957      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,   0°C)  = 1804
-                          Density (g/cm³)  =   1.00197
-                               Volume (L)  =   1.00089
-                        Viscosity (mPa s)  =   1.78750
-                        Activity of water  =   0.999
-                 Ionic strength (mol/kgw)  =   2.400e-02
-                       Mass of water (kg)  =   1.000e+00
-                 Total alkalinity (eq/kg)  =  -9.945e-08
-                         Temperature (°C)  =   0.00
-                  Electrical balance (eq)  =   9.945e-08
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
-                               Iterations  =  13 (234 overall)
-                                  Total H  = 1.110124e+02
-                                  Total O  = 5.550622e+01
-
-----------------------------Distribution of species----------------------------
-
-                                               Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
-
-   H+              1.128e-07   1.000e-07    -6.948    -7.000    -0.052      0.00
-   OH-             1.336e-08   1.151e-08    -7.874    -7.939    -0.065     -6.05
-   H2O             5.551e+01   9.992e-01     1.744    -0.000     0.000     18.02
-Br            2.400e-02
-   Br-             2.400e-02   2.061e-02    -1.620    -1.686    -0.066     22.49
-H(0)          0.000e+00
-   H2              0.000e+00   0.000e+00   -42.949   -42.947     0.002     28.65
-K             2.400e-02
-   K+              2.400e-02   2.070e-02    -1.620    -1.684    -0.064      7.84
-O(0)          1.011e-15
-   O2              5.053e-16   5.081e-16   -15.296   -15.294     0.002     27.49
-
-------------------------------Saturation indices-------------------------------
-
-  Phase               SI** log IAP   log K(273 K,   1 atm)
-
-  H2(g)           -39.94    -42.95   -3.01  H2
-  H2O(g)           -2.21     -0.00    2.21  H2O
-  O2(g)           -12.64    -15.29   -2.66  O2
-
-**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
-  For ideal gases, phi = 1.
-
-Using solution 19.	24 mM KBr, initial temp 0C
-Using exchange 19.	
-
------------------------------Exchange composition------------------------------
-
-X                4.800e-02 mol
-
-	                               Equiv-    Equivalent      Log 
-	Species             Moles      alents      Fraction     Gamma
-
-	KX                4.800e-02   4.800e-02   1.000e+00    -0.000
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	Br                2.400e-02   2.400e-02
-	K                 2.400e-02   2.400e-02
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   7.000      Charge balance
-                                       pe  =  12.957      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,   0°C)  = 1804
-                          Density (g/cm³)  =   1.00197
-                               Volume (L)  =   1.00089
-                        Viscosity (mPa s)  =   1.78750
-                        Activity of water  =   0.999
-                 Ionic strength (mol/kgw)  =   2.400e-02
-                       Mass of water (kg)  =   1.000e+00
-                 Total alkalinity (eq/kg)  =  -9.945e-08
-                         Temperature (°C)  =   0.00
-                  Electrical balance (eq)  =   9.945e-08
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
-                               Iterations  =  13 (247 overall)
-                                  Total H  = 1.110124e+02
-                                  Total O  = 5.550622e+01
-
-----------------------------Distribution of species----------------------------
-
-                                               Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
-
-   H+              1.128e-07   1.000e-07    -6.948    -7.000    -0.052      0.00
-   OH-             1.336e-08   1.151e-08    -7.874    -7.939    -0.065     -6.05
-   H2O             5.551e+01   9.992e-01     1.744    -0.000     0.000     18.02
-Br            2.400e-02
-   Br-             2.400e-02   2.061e-02    -1.620    -1.686    -0.066     22.49
-H(0)          0.000e+00
-   H2              0.000e+00   0.000e+00   -42.949   -42.947     0.002     28.65
-K             2.400e-02
-   K+              2.400e-02   2.070e-02    -1.620    -1.684    -0.064      7.84
-O(0)          1.011e-15
-   O2              5.053e-16   5.081e-16   -15.296   -15.294     0.002     27.49
-
-------------------------------Saturation indices-------------------------------
-
-  Phase               SI** log IAP   log K(273 K,   1 atm)
-
-  H2(g)           -39.94    -42.95   -3.01  H2
-  H2O(g)           -2.21     -0.00    2.21  H2O
-  O2(g)           -12.64    -15.29   -2.66  O2
-
-**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
-  For ideal gases, phi = 1.
-
-Using solution 20.	24 mM KBr, initial temp 0C
-Using exchange 20.	
-
------------------------------Exchange composition------------------------------
-
-X                4.800e-02 mol
-
-	                               Equiv-    Equivalent      Log 
-	Species             Moles      alents      Fraction     Gamma
-
-	KX                4.800e-02   4.800e-02   1.000e+00    -0.000
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	Br                2.400e-02   2.400e-02
-	K                 2.400e-02   2.400e-02
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   7.000      Charge balance
-                                       pe  =  12.957      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,   0°C)  = 1804
-                          Density (g/cm³)  =   1.00197
-                               Volume (L)  =   1.00089
-                        Viscosity (mPa s)  =   1.78750
-                        Activity of water  =   0.999
-                 Ionic strength (mol/kgw)  =   2.400e-02
-                       Mass of water (kg)  =   1.000e+00
-                 Total alkalinity (eq/kg)  =  -9.945e-08
-                         Temperature (°C)  =   0.00
-                  Electrical balance (eq)  =   9.945e-08
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
-                               Iterations  =  13 (260 overall)
-                                  Total H  = 1.110124e+02
-                                  Total O  = 5.550622e+01
-
-----------------------------Distribution of species----------------------------
-
-                                               Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
-
-   H+              1.128e-07   1.000e-07    -6.948    -7.000    -0.052      0.00
-   OH-             1.336e-08   1.151e-08    -7.874    -7.939    -0.065     -6.05
-   H2O             5.551e+01   9.992e-01     1.744    -0.000     0.000     18.02
-Br            2.400e-02
-   Br-             2.400e-02   2.061e-02    -1.620    -1.686    -0.066     22.49
-H(0)          0.000e+00
-   H2              0.000e+00   0.000e+00   -42.949   -42.947     0.002     28.65
-K             2.400e-02
-   K+              2.400e-02   2.070e-02    -1.620    -1.684    -0.064      7.84
-O(0)          1.011e-15
-   O2              5.053e-16   5.081e-16   -15.296   -15.294     0.002     27.49
-
-------------------------------Saturation indices-------------------------------
-
-  Phase               SI** log IAP   log K(273 K,   1 atm)
-
-  H2(g)           -39.94    -42.95   -3.01  H2
-  H2O(g)           -2.21     -0.00    2.21  H2O
-  O2(g)           -12.64    -15.29   -2.66  O2
-
-**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
-  For ideal gases, phi = 1.
-
-Using solution 21.	24 mM KBr, initial temp 0C
-Using exchange 21.	
-
------------------------------Exchange composition------------------------------
-
-X                4.800e-02 mol
-
-	                               Equiv-    Equivalent      Log 
-	Species             Moles      alents      Fraction     Gamma
-
-	KX                4.800e-02   4.800e-02   1.000e+00    -0.000
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	Br                2.400e-02   2.400e-02
-	K                 2.400e-02   2.400e-02
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   7.000      Charge balance
-                                       pe  =  12.957      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,   0°C)  = 1804
-                          Density (g/cm³)  =   1.00197
-                               Volume (L)  =   1.00089
-                        Viscosity (mPa s)  =   1.78750
-                        Activity of water  =   0.999
-                 Ionic strength (mol/kgw)  =   2.400e-02
-                       Mass of water (kg)  =   1.000e+00
-                 Total alkalinity (eq/kg)  =  -9.945e-08
-                         Temperature (°C)  =   0.00
-                  Electrical balance (eq)  =   9.945e-08
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
-                               Iterations  =  13 (273 overall)
-                                  Total H  = 1.110124e+02
-                                  Total O  = 5.550622e+01
-
-----------------------------Distribution of species----------------------------
-
-                                               Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
-
-   H+              1.128e-07   1.000e-07    -6.948    -7.000    -0.052      0.00
-   OH-             1.336e-08   1.151e-08    -7.874    -7.939    -0.065     -6.05
-   H2O             5.551e+01   9.992e-01     1.744    -0.000     0.000     18.02
-Br            2.400e-02
-   Br-             2.400e-02   2.061e-02    -1.620    -1.686    -0.066     22.49
-H(0)          0.000e+00
-   H2              0.000e+00   0.000e+00   -42.949   -42.947     0.002     28.65
-K             2.400e-02
-   K+              2.400e-02   2.070e-02    -1.620    -1.684    -0.064      7.84
-O(0)          1.011e-15
-   O2              5.053e-16   5.081e-16   -15.296   -15.294     0.002     27.49
-
-------------------------------Saturation indices-------------------------------
-
-  Phase               SI** log IAP   log K(273 K,   1 atm)
-
-  H2(g)           -39.94    -42.95   -3.01  H2
-  H2O(g)           -2.21     -0.00    2.21  H2O
-  O2(g)           -12.64    -15.29   -2.66  O2
-
-**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
-  For ideal gases, phi = 1.
-
-Using solution 22.	24 mM KBr, initial temp 0C
-Using exchange 22.	
-
------------------------------Exchange composition------------------------------
-
-X                4.800e-02 mol
-
-	                               Equiv-    Equivalent      Log 
-	Species             Moles      alents      Fraction     Gamma
-
-	KX                4.800e-02   4.800e-02   1.000e+00    -0.000
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	Br                2.400e-02   2.400e-02
-	K                 2.400e-02   2.400e-02
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   7.000      Charge balance
-                                       pe  =  12.957      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,   0°C)  = 1804
-                          Density (g/cm³)  =   1.00197
-                               Volume (L)  =   1.00089
-                        Viscosity (mPa s)  =   1.78750
-                        Activity of water  =   0.999
-                 Ionic strength (mol/kgw)  =   2.400e-02
-                       Mass of water (kg)  =   1.000e+00
-                 Total alkalinity (eq/kg)  =  -9.945e-08
-                         Temperature (°C)  =   0.00
-                  Electrical balance (eq)  =   9.945e-08
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
-                               Iterations  =  13 (286 overall)
-                                  Total H  = 1.110124e+02
-                                  Total O  = 5.550622e+01
-
-----------------------------Distribution of species----------------------------
-
-                                               Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
-
-   H+              1.128e-07   1.000e-07    -6.948    -7.000    -0.052      0.00
-   OH-             1.336e-08   1.151e-08    -7.874    -7.939    -0.065     -6.05
-   H2O             5.551e+01   9.992e-01     1.744    -0.000     0.000     18.02
-Br            2.400e-02
-   Br-             2.400e-02   2.061e-02    -1.620    -1.686    -0.066     22.49
-H(0)          0.000e+00
-   H2              0.000e+00   0.000e+00   -42.949   -42.947     0.002     28.65
-K             2.400e-02
-   K+              2.400e-02   2.070e-02    -1.620    -1.684    -0.064      7.84
-O(0)          1.011e-15
-   O2              5.053e-16   5.081e-16   -15.296   -15.294     0.002     27.49
-
-------------------------------Saturation indices-------------------------------
-
-  Phase               SI** log IAP   log K(273 K,   1 atm)
-
-  H2(g)           -39.94    -42.95   -3.01  H2
-  H2O(g)           -2.21     -0.00    2.21  H2O
-  O2(g)           -12.64    -15.29   -2.66  O2
-
-**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
-  For ideal gases, phi = 1.
-
-Using solution 23.	24 mM KBr, initial temp 0C
-Using exchange 23.	
-
------------------------------Exchange composition------------------------------
-
-X                4.800e-02 mol
-
-	                               Equiv-    Equivalent      Log 
-	Species             Moles      alents      Fraction     Gamma
-
-	KX                4.800e-02   4.800e-02   1.000e+00    -0.000
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	Br                2.400e-02   2.400e-02
-	K                 2.400e-02   2.400e-02
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   7.000      Charge balance
-                                       pe  =  12.957      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,   0°C)  = 1804
-                          Density (g/cm³)  =   1.00197
-                               Volume (L)  =   1.00089
-                        Viscosity (mPa s)  =   1.78750
-                        Activity of water  =   0.999
-                 Ionic strength (mol/kgw)  =   2.400e-02
-                       Mass of water (kg)  =   1.000e+00
-                 Total alkalinity (eq/kg)  =  -9.945e-08
-                         Temperature (°C)  =   0.00
-                  Electrical balance (eq)  =   9.945e-08
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
-                               Iterations  =  13 (299 overall)
-                                  Total H  = 1.110124e+02
-                                  Total O  = 5.550622e+01
-
-----------------------------Distribution of species----------------------------
-
-                                               Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
-
-   H+              1.128e-07   1.000e-07    -6.948    -7.000    -0.052      0.00
-   OH-             1.336e-08   1.151e-08    -7.874    -7.939    -0.065     -6.05
-   H2O             5.551e+01   9.992e-01     1.744    -0.000     0.000     18.02
-Br            2.400e-02
-   Br-             2.400e-02   2.061e-02    -1.620    -1.686    -0.066     22.49
-H(0)          0.000e+00
-   H2              0.000e+00   0.000e+00   -42.949   -42.947     0.002     28.65
-K             2.400e-02
-   K+              2.400e-02   2.070e-02    -1.620    -1.684    -0.064      7.84
-O(0)          1.011e-15
-   O2              5.053e-16   5.081e-16   -15.296   -15.294     0.002     27.49
-
-------------------------------Saturation indices-------------------------------
-
-  Phase               SI** log IAP   log K(273 K,   1 atm)
-
-  H2(g)           -39.94    -42.95   -3.01  H2
-  H2O(g)           -2.21     -0.00    2.21  H2O
-  O2(g)           -12.64    -15.29   -2.66  O2
-
-**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
-  For ideal gases, phi = 1.
-
-Using solution 24.	24 mM KBr, initial temp 0C
-Using exchange 24.	
-
------------------------------Exchange composition------------------------------
-
-X                4.800e-02 mol
-
-	                               Equiv-    Equivalent      Log 
-	Species             Moles      alents      Fraction     Gamma
-
-	KX                4.800e-02   4.800e-02   1.000e+00    -0.000
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	Br                2.400e-02   2.400e-02
-	K                 2.400e-02   2.400e-02
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   7.000      Charge balance
-                                       pe  =  12.957      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,   0°C)  = 1804
-                          Density (g/cm³)  =   1.00197
-                               Volume (L)  =   1.00089
-                        Viscosity (mPa s)  =   1.78750
-                        Activity of water  =   0.999
-                 Ionic strength (mol/kgw)  =   2.400e-02
-                       Mass of water (kg)  =   1.000e+00
-                 Total alkalinity (eq/kg)  =  -9.945e-08
-                         Temperature (°C)  =   0.00
-                  Electrical balance (eq)  =   9.945e-08
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
-                               Iterations  =  13 (312 overall)
-                                  Total H  = 1.110124e+02
-                                  Total O  = 5.550622e+01
-
-----------------------------Distribution of species----------------------------
-
-                                               Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
-
-   H+              1.128e-07   1.000e-07    -6.948    -7.000    -0.052      0.00
-   OH-             1.336e-08   1.151e-08    -7.874    -7.939    -0.065     -6.05
-   H2O             5.551e+01   9.992e-01     1.744    -0.000     0.000     18.02
-Br            2.400e-02
-   Br-             2.400e-02   2.061e-02    -1.620    -1.686    -0.066     22.49
-H(0)          0.000e+00
-   H2              0.000e+00   0.000e+00   -42.949   -42.947     0.002     28.65
-K             2.400e-02
-   K+              2.400e-02   2.070e-02    -1.620    -1.684    -0.064      7.84
-O(0)          1.011e-15
-   O2              5.053e-16   5.081e-16   -15.296   -15.294     0.002     27.49
-
-------------------------------Saturation indices-------------------------------
-
-  Phase               SI** log IAP   log K(273 K,   1 atm)
-
-  H2(g)           -39.94    -42.95   -3.01  H2
-  H2O(g)           -2.21     -0.00    2.21  H2O
-  O2(g)           -12.64    -15.29   -2.66  O2
-
-**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
-  For ideal gases, phi = 1.
-
-Using solution 25.	24 mM KBr, initial temp 0C
-Using exchange 25.	
-
------------------------------Exchange composition------------------------------
-
-X                4.800e-02 mol
-
-	                               Equiv-    Equivalent      Log 
-	Species             Moles      alents      Fraction     Gamma
-
-	KX                4.800e-02   4.800e-02   1.000e+00    -0.000
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	Br                2.400e-02   2.400e-02
-	K                 2.400e-02   2.400e-02
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   7.000      Charge balance
-                                       pe  =  12.957      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,   0°C)  = 1804
-                          Density (g/cm³)  =   1.00197
-                               Volume (L)  =   1.00089
-                        Viscosity (mPa s)  =   1.78750
-                        Activity of water  =   0.999
-                 Ionic strength (mol/kgw)  =   2.400e-02
-                       Mass of water (kg)  =   1.000e+00
-                 Total alkalinity (eq/kg)  =  -9.945e-08
-                         Temperature (°C)  =   0.00
-                  Electrical balance (eq)  =   9.945e-08
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
-                               Iterations  =  13 (325 overall)
-                                  Total H  = 1.110124e+02
-                                  Total O  = 5.550622e+01
-
-----------------------------Distribution of species----------------------------
-
-                                               Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
-
-   H+              1.128e-07   1.000e-07    -6.948    -7.000    -0.052      0.00
-   OH-             1.336e-08   1.151e-08    -7.874    -7.939    -0.065     -6.05
-   H2O             5.551e+01   9.992e-01     1.744    -0.000     0.000     18.02
-Br            2.400e-02
-   Br-             2.400e-02   2.061e-02    -1.620    -1.686    -0.066     22.49
-H(0)          0.000e+00
-   H2              0.000e+00   0.000e+00   -42.949   -42.947     0.002     28.65
-K             2.400e-02
-   K+              2.400e-02   2.070e-02    -1.620    -1.684    -0.064      7.84
-O(0)          1.011e-15
-   O2              5.053e-16   5.081e-16   -15.296   -15.294     0.002     27.49
-
-------------------------------Saturation indices-------------------------------
-
-  Phase               SI** log IAP   log K(273 K,   1 atm)
-
-  H2(g)           -39.94    -42.95   -3.01  H2
-  H2O(g)           -2.21     -0.00    2.21  H2O
-  O2(g)           -12.64    -15.29   -2.66  O2
-
-**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
-  For ideal gases, phi = 1.
-
-Using solution 26.	24 mM KBr, initial temp 0C
-Using exchange 26.	
-
------------------------------Exchange composition------------------------------
-
-X                4.800e-02 mol
-
-	                               Equiv-    Equivalent      Log 
-	Species             Moles      alents      Fraction     Gamma
-
-	KX                4.800e-02   4.800e-02   1.000e+00    -0.000
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	Br                2.400e-02   2.400e-02
-	K                 2.400e-02   2.400e-02
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   7.000      Charge balance
-                                       pe  =  12.957      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,   0°C)  = 1804
-                          Density (g/cm³)  =   1.00197
-                               Volume (L)  =   1.00089
-                        Viscosity (mPa s)  =   1.78750
-                        Activity of water  =   0.999
-                 Ionic strength (mol/kgw)  =   2.400e-02
-                       Mass of water (kg)  =   1.000e+00
-                 Total alkalinity (eq/kg)  =  -9.945e-08
-                         Temperature (°C)  =   0.00
-                  Electrical balance (eq)  =   9.945e-08
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
-                               Iterations  =  13 (338 overall)
-                                  Total H  = 1.110124e+02
-                                  Total O  = 5.550622e+01
-
-----------------------------Distribution of species----------------------------
-
-                                               Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
-
-   H+              1.128e-07   1.000e-07    -6.948    -7.000    -0.052      0.00
-   OH-             1.336e-08   1.151e-08    -7.874    -7.939    -0.065     -6.05
-   H2O             5.551e+01   9.992e-01     1.744    -0.000     0.000     18.02
-Br            2.400e-02
-   Br-             2.400e-02   2.061e-02    -1.620    -1.686    -0.066     22.49
-H(0)          0.000e+00
-   H2              0.000e+00   0.000e+00   -42.949   -42.947     0.002     28.65
-K             2.400e-02
-   K+              2.400e-02   2.070e-02    -1.620    -1.684    -0.064      7.84
-O(0)          1.011e-15
-   O2              5.053e-16   5.081e-16   -15.296   -15.294     0.002     27.49
-
-------------------------------Saturation indices-------------------------------
-
-  Phase               SI** log IAP   log K(273 K,   1 atm)
-
-  H2(g)           -39.94    -42.95   -3.01  H2
-  H2O(g)           -2.21     -0.00    2.21  H2O
-  O2(g)           -12.64    -15.29   -2.66  O2
-
-**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
-  For ideal gases, phi = 1.
-
-Using solution 27.	24 mM KBr, initial temp 0C
-Using exchange 27.	
-
------------------------------Exchange composition------------------------------
-
-X                4.800e-02 mol
-
-	                               Equiv-    Equivalent      Log 
-	Species             Moles      alents      Fraction     Gamma
-
-	KX                4.800e-02   4.800e-02   1.000e+00    -0.000
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	Br                2.400e-02   2.400e-02
-	K                 2.400e-02   2.400e-02
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   7.000      Charge balance
-                                       pe  =  12.957      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,   0°C)  = 1804
-                          Density (g/cm³)  =   1.00197
-                               Volume (L)  =   1.00089
-                        Viscosity (mPa s)  =   1.78750
-                        Activity of water  =   0.999
-                 Ionic strength (mol/kgw)  =   2.400e-02
-                       Mass of water (kg)  =   1.000e+00
-                 Total alkalinity (eq/kg)  =  -9.945e-08
-                         Temperature (°C)  =   0.00
-                  Electrical balance (eq)  =   9.945e-08
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
-                               Iterations  =  13 (351 overall)
-                                  Total H  = 1.110124e+02
-                                  Total O  = 5.550622e+01
-
-----------------------------Distribution of species----------------------------
-
-                                               Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
-
-   H+              1.128e-07   1.000e-07    -6.948    -7.000    -0.052      0.00
-   OH-             1.336e-08   1.151e-08    -7.874    -7.939    -0.065     -6.05
-   H2O             5.551e+01   9.992e-01     1.744    -0.000     0.000     18.02
-Br            2.400e-02
-   Br-             2.400e-02   2.061e-02    -1.620    -1.686    -0.066     22.49
-H(0)          0.000e+00
-   H2              0.000e+00   0.000e+00   -42.949   -42.947     0.002     28.65
-K             2.400e-02
-   K+              2.400e-02   2.070e-02    -1.620    -1.684    -0.064      7.84
-O(0)          1.011e-15
-   O2              5.053e-16   5.081e-16   -15.296   -15.294     0.002     27.49
-
-------------------------------Saturation indices-------------------------------
-
-  Phase               SI** log IAP   log K(273 K,   1 atm)
-
-  H2(g)           -39.94    -42.95   -3.01  H2
-  H2O(g)           -2.21     -0.00    2.21  H2O
-  O2(g)           -12.64    -15.29   -2.66  O2
-
-**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
-  For ideal gases, phi = 1.
-
-Using solution 28.	24 mM KBr, initial temp 0C
-Using exchange 28.	
-
------------------------------Exchange composition------------------------------
-
-X                4.800e-02 mol
-
-	                               Equiv-    Equivalent      Log 
-	Species             Moles      alents      Fraction     Gamma
-
-	KX                4.800e-02   4.800e-02   1.000e+00    -0.000
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	Br                2.400e-02   2.400e-02
-	K                 2.400e-02   2.400e-02
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   7.000      Charge balance
-                                       pe  =  12.957      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,   0°C)  = 1804
-                          Density (g/cm³)  =   1.00197
-                               Volume (L)  =   1.00089
-                        Viscosity (mPa s)  =   1.78750
-                        Activity of water  =   0.999
-                 Ionic strength (mol/kgw)  =   2.400e-02
-                       Mass of water (kg)  =   1.000e+00
-                 Total alkalinity (eq/kg)  =  -9.945e-08
-                         Temperature (°C)  =   0.00
-                  Electrical balance (eq)  =   9.945e-08
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
-                               Iterations  =  13 (364 overall)
-                                  Total H  = 1.110124e+02
-                                  Total O  = 5.550622e+01
-
-----------------------------Distribution of species----------------------------
-
-                                               Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
-
-   H+              1.128e-07   1.000e-07    -6.948    -7.000    -0.052      0.00
-   OH-             1.336e-08   1.151e-08    -7.874    -7.939    -0.065     -6.05
-   H2O             5.551e+01   9.992e-01     1.744    -0.000     0.000     18.02
-Br            2.400e-02
-   Br-             2.400e-02   2.061e-02    -1.620    -1.686    -0.066     22.49
-H(0)          0.000e+00
-   H2              0.000e+00   0.000e+00   -42.949   -42.947     0.002     28.65
-K             2.400e-02
-   K+              2.400e-02   2.070e-02    -1.620    -1.684    -0.064      7.84
-O(0)          1.011e-15
-   O2              5.053e-16   5.081e-16   -15.296   -15.294     0.002     27.49
-
-------------------------------Saturation indices-------------------------------
-
-  Phase               SI** log IAP   log K(273 K,   1 atm)
-
-  H2(g)           -39.94    -42.95   -3.01  H2
-  H2O(g)           -2.21     -0.00    2.21  H2O
-  O2(g)           -12.64    -15.29   -2.66  O2
-
-**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
-  For ideal gases, phi = 1.
-
-Using solution 29.	24 mM KBr, initial temp 0C
-Using exchange 29.	
-
------------------------------Exchange composition------------------------------
-
-X                4.800e-02 mol
-
-	                               Equiv-    Equivalent      Log 
-	Species             Moles      alents      Fraction     Gamma
-
-	KX                4.800e-02   4.800e-02   1.000e+00    -0.000
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	Br                2.400e-02   2.400e-02
-	K                 2.400e-02   2.400e-02
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   7.000      Charge balance
-                                       pe  =  12.957      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,   0°C)  = 1804
-                          Density (g/cm³)  =   1.00197
-                               Volume (L)  =   1.00089
-                        Viscosity (mPa s)  =   1.78750
-                        Activity of water  =   0.999
-                 Ionic strength (mol/kgw)  =   2.400e-02
-                       Mass of water (kg)  =   1.000e+00
-                 Total alkalinity (eq/kg)  =  -9.945e-08
-                         Temperature (°C)  =   0.00
-                  Electrical balance (eq)  =   9.945e-08
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
-                               Iterations  =  13 (377 overall)
-                                  Total H  = 1.110124e+02
-                                  Total O  = 5.550622e+01
-
-----------------------------Distribution of species----------------------------
-
-                                               Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
-
-   H+              1.128e-07   1.000e-07    -6.948    -7.000    -0.052      0.00
-   OH-             1.336e-08   1.151e-08    -7.874    -7.939    -0.065     -6.05
-   H2O             5.551e+01   9.992e-01     1.744    -0.000     0.000     18.02
-Br            2.400e-02
-   Br-             2.400e-02   2.061e-02    -1.620    -1.686    -0.066     22.49
-H(0)          0.000e+00
-   H2              0.000e+00   0.000e+00   -42.949   -42.947     0.002     28.65
-K             2.400e-02
-   K+              2.400e-02   2.070e-02    -1.620    -1.684    -0.064      7.84
-O(0)          1.011e-15
-   O2              5.053e-16   5.081e-16   -15.296   -15.294     0.002     27.49
-
-------------------------------Saturation indices-------------------------------
-
-  Phase               SI** log IAP   log K(273 K,   1 atm)
-
-  H2(g)           -39.94    -42.95   -3.01  H2
-  H2O(g)           -2.21     -0.00    2.21  H2O
-  O2(g)           -12.64    -15.29   -2.66  O2
-
-**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
-  For ideal gases, phi = 1.
-
-Using solution 30.	24 mM KBr, initial temp 0C
-Using exchange 30.	
-
------------------------------Exchange composition------------------------------
-
-X                4.800e-02 mol
-
-	                               Equiv-    Equivalent      Log 
-	Species             Moles      alents      Fraction     Gamma
-
-	KX                4.800e-02   4.800e-02   1.000e+00    -0.000
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	Br                2.400e-02   2.400e-02
-	K                 2.400e-02   2.400e-02
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   7.000      Charge balance
-                                       pe  =  12.957      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,   0°C)  = 1804
-                          Density (g/cm³)  =   1.00197
-                               Volume (L)  =   1.00089
-                        Viscosity (mPa s)  =   1.78750
-                        Activity of water  =   0.999
-                 Ionic strength (mol/kgw)  =   2.400e-02
-                       Mass of water (kg)  =   1.000e+00
-                 Total alkalinity (eq/kg)  =  -9.945e-08
-                         Temperature (°C)  =   0.00
-                  Electrical balance (eq)  =   9.945e-08
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
-                               Iterations  =  13 (390 overall)
-                                  Total H  = 1.110124e+02
-                                  Total O  = 5.550622e+01
-
-----------------------------Distribution of species----------------------------
-
-                                               Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
-
-   H+              1.128e-07   1.000e-07    -6.948    -7.000    -0.052      0.00
-   OH-             1.336e-08   1.151e-08    -7.874    -7.939    -0.065     -6.05
-   H2O             5.551e+01   9.992e-01     1.744    -0.000     0.000     18.02
-Br            2.400e-02
-   Br-             2.400e-02   2.061e-02    -1.620    -1.686    -0.066     22.49
-H(0)          0.000e+00
-   H2              0.000e+00   0.000e+00   -42.949   -42.947     0.002     28.65
-K             2.400e-02
-   K+              2.400e-02   2.070e-02    -1.620    -1.684    -0.064      7.84
-O(0)          1.011e-15
-   O2              5.053e-16   5.081e-16   -15.296   -15.294     0.002     27.49
-
-------------------------------Saturation indices-------------------------------
-
-  Phase               SI** log IAP   log K(273 K,   1 atm)
-
-  H2(g)           -39.94    -42.95   -3.01  H2
-  H2O(g)           -2.21     -0.00    2.21  H2O
-  O2(g)           -12.64    -15.29   -2.66  O2
-
-**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
-  For ideal gases, phi = 1.
-
 WARNING: 
-Calculating transport: 30 (mobile) cells, 1 shifts, 122 mixruns...
+Calculating transport: 10 (mobile) cells, 1 shifts, 13 mixruns...
 
 
 Transport step   1. Mixrun   1.
@@ -2363,225 +1043,6 @@ Transport step   1. Mixrun  12.
 
 Transport step   1. Mixrun  13.
 
-Transport step   1. Mixrun  14.
-
-Transport step   1. Mixrun  15.
-
-Transport step   1. Mixrun  16.
-
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-
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-
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-
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-
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-
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-
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-
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-
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-
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-
-Transport step   1. Mixrun  27.
-
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-
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-
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-
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-
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-
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-
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-
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-
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-
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-
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-
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-
-Transport step   1. Mixrun  40.
-
-Transport step   1. Mixrun  41.
-
-Transport step   1. Mixrun  42.
-
-Transport step   1. Mixrun  43.
-
-Transport step   1. Mixrun  44.
-
-Transport step   1. Mixrun  45.
-
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-
-Transport step   1. Mixrun  47.
-
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-
-Transport step   1. Mixrun  49.
-
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-
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-
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-
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-
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-
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-
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-
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-
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-
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-
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-
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-
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-
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-
-Transport step   1. Mixrun  64.
-
-Transport step   1. Mixrun  65.
-
-Transport step   1. Mixrun  66.
-
-Transport step   1. Mixrun  67.
-
-Transport step   1. Mixrun  68.
-
-Transport step   1. Mixrun  69.
-
-Transport step   1. Mixrun  70.
-
-Transport step   1. Mixrun  71.
-
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-
-Transport step   1. Mixrun  73.
-
-Transport step   1. Mixrun  74.
-
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-
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-
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-
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-
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-
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-
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-
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-
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-
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-
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-
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-
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-
-Transport step   1. Mixrun  88.
-
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-
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-
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-
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-
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-
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-
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-
-Transport step   1. Mixrun  96.
-
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-
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-
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-
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-
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-
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-
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-
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-
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-
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-
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-
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-
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-
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-
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-
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-
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-
-          24   1.9917e-09 
 Using solution 0.	Solution after simulation 2.
 
 -----------------------------Solution composition------------------------------
@@ -2640,15 +1101,14 @@ O(0)          0.000e+00
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
 
-  2.1734e+01   1.8991e-09 
 Using mix 1.	
 Using exchange 1.	Exchange assemblage after simulation 2.
 
 Mixture 1.	
 
-	  4.426e-01 Solution 0	Solution after simulation 2.                           
-	  3.361e-01 Solution 1	Solution after simulation 2.                           
-	  2.213e-01 Solution 2	Solution after simulation 2.                           
+	  4.154e-01 Solution 0	Solution after simulation 2.                           
+	  3.769e-01 Solution 1	Solution after simulation 2.                           
+	  2.077e-01 Solution 2	Solution after simulation 2.                           
 
 -----------------------------Exchange composition------------------------------
 
@@ -2657,33 +1117,529 @@ X                4.800e-02 mol
 	                               Equiv-    Equivalent      Log 
 	Species             Moles      alents      Fraction     Gamma
 
-	NaX               4.400e-02   4.400e-02   9.168e-01    -0.063
-	KX                3.995e-03   3.995e-03   8.323e-02     0.000
+	NaX               3.418e-02   3.418e-02   7.121e-01    -0.063
+	KX                1.382e-02   1.382e-02   2.879e-01     0.000
 
 -----------------------------Solution composition------------------------------
 
 	Elements           Molality       Moles
 
-	Br                1.302e-03   1.302e-03
-	Cl                2.270e-02   2.270e-02
-	K                 2.296e-03   2.296e-03
-	Na                2.170e-02   2.170e-02
+	Br                4.098e-03   4.098e-03
+	Cl                1.990e-02   1.990e-02
+	K                 7.678e-03   7.678e-03
+	Na                1.632e-02   1.632e-02
 
 ----------------------------Description of solution----------------------------
 
-                                       pH  =   7.027      Charge balance
-                                       pe  =  11.834      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  22°C)  = 2615
-                          Density (g/cm³)  =   0.99889
-                               Volume (L)  =   1.00261
-                        Viscosity (mPa s)  =   0.96277
+                                       pH  =   7.086      Charge balance
+                                       pe  =  12.300      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm,  16°C)  = 2435
+                          Density (g/cm³)  =   1.00009
+                               Volume (L)  =   1.00162
+                        Viscosity (mPa s)  =   1.09808
                         Activity of water  =   0.999
                  Ionic strength (mol/kgw)  =   2.400e-02
                        Mass of water (kg)  =   1.000e+00
-                 Total alkalinity (eq/kg)  =  -9.820e-09
-                         Temperature (°C)  =  21.73
+                 Total alkalinity (eq/kg)  =  -2.086e-08
+                         Temperature (°C)  =  16.41
                            Pressure (atm)  =  1.00
-                  Electrical balance (eq)  =   9.826e-09
+                  Electrical balance (eq)  =   2.086e-08
+ Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
+                               Iterations  =   9
+                                  Total H  = 1.110124e+02
+                                  Total O  = 5.550622e+01
+
+----------------------------Distribution of species----------------------------
+
+                                               Log       Log       Log    mole V
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
+
+   H+              9.278e-08   8.203e-08    -7.033    -7.086    -0.053      0.00
+   OH-             7.242e-08   6.218e-08    -7.140    -7.206    -0.066     -4.40
+   H2O             5.551e+01   9.992e-01     1.744    -0.000     0.000     18.04
+Br            4.098e-03
+   Br-             4.098e-03   3.507e-03    -2.387    -2.455    -0.068     24.19
+Cl            1.990e-02
+   Cl-             1.990e-02   1.712e-02    -1.701    -1.766    -0.065     17.86
+   HCl             4.984e-10   5.103e-10    -9.302    -9.292     0.010     (0)  
+H(0)          0.000e+00
+   H2              0.000e+00   0.000e+00   -41.887   -41.885     0.002     28.62
+K             7.678e-03
+   K+              7.678e-03   6.599e-03    -2.115    -2.181    -0.066      8.79
+Na            1.632e-02
+   Na+             1.632e-02   1.413e-02    -1.787    -1.850    -0.063     -1.81
+O(0)          6.791e-12
+   O2              3.395e-12   3.414e-12   -11.469   -11.467     0.002     29.65
+
+------------------------------Saturation indices-------------------------------
+
+  Phase               SI** log IAP   log K(289 K,   1 atm)
+
+  H2(g)           -38.81    -41.88   -3.08  H2
+  H2O(g)           -1.73     -0.00    1.73  H2O
+  Halite           -5.18     -3.62    1.56  NaCl
+  O2(g)            -8.64    -11.47   -2.82  O2
+  Sylvite          -4.80     -3.95    0.86  KCl
+
+**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
+  For ideal gases, phi = 1.
+
+Using mix 2.	
+Using exchange 2.	Exchange assemblage after simulation 2.
+
+Mixture 2.	
+
+	  2.077e-01 Solution 1	Solution after simulation 2.                           
+	  5.846e-01 Solution 2	Solution after simulation 2.                           
+	  2.077e-01 Solution 3	Solution after simulation 2.                           
+
+-----------------------------Exchange composition------------------------------
+
+X                4.800e-02 mol
+
+	                               Equiv-    Equivalent      Log 
+	Species             Moles      alents      Fraction     Gamma
+
+	KX                3.576e-02   3.576e-02   7.450e-01     0.000
+	NaX               1.224e-02   1.224e-02   2.550e-01    -0.062
+
+-----------------------------Solution composition------------------------------
+
+	Elements           Molality       Moles
+
+	Br                1.158e-02   1.158e-02
+	Cl                1.242e-02   1.242e-02
+	K                 1.854e-02   1.854e-02
+	Na                5.464e-03   5.464e-03
+
+----------------------------Description of solution----------------------------
+
+                                       pH  =   7.138      Charge balance
+                                       pe  =  13.226      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm,   6°C)  = 2040
+                          Density (g/cm³)  =   1.00154
+                               Volume (L)  =   1.00067
+                        Viscosity (mPa s)  =   1.47979
+                        Activity of water  =   0.999
+                 Ionic strength (mol/kgw)  =   2.400e-02
+                       Mass of water (kg)  =   1.000e+00
+                 Total alkalinity (eq/kg)  =  -5.042e-08
+                         Temperature (°C)  =   5.80
+                           Pressure (atm)  =  1.00
+                  Electrical balance (eq)  =   5.042e-08
+ Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
+                               Iterations  =   3
+                                  Total H  = 1.110124e+02
+                                  Total O  = 5.550622e+01
+
+----------------------------Distribution of species----------------------------
+
+                                               Log       Log       Log    mole V
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
+
+   H+              8.216e-08   7.276e-08    -7.085    -7.138    -0.053      0.00
+   OH-             3.204e-08   2.757e-08    -7.494    -7.560    -0.065     -5.30
+   H2O             5.551e+01   9.992e-01     1.744    -0.000     0.000     18.02
+Br            1.158e-02
+   Br-             1.158e-02   9.936e-03    -1.936    -2.003    -0.067     23.24
+Cl            1.242e-02
+   Cl-             1.242e-02   1.071e-02    -1.906    -1.970    -0.064     17.14
+   HCl             2.953e-10   3.023e-10    -9.530    -9.520     0.010     (0)  
+H(0)          0.000e+00
+   H2              0.000e+00   0.000e+00   -43.792   -43.790     0.002     28.63
+K             1.854e-02
+   K+              1.854e-02   1.597e-02    -1.732    -1.797    -0.065      8.25
+Na            5.464e-03
+   Na+             5.464e-03   4.742e-03    -2.262    -2.324    -0.062     -2.69
+O(0)          7.479e-12
+   O2              3.739e-12   3.760e-12   -11.427   -11.425     0.002     28.40
+
+------------------------------Saturation indices-------------------------------
+
+  Phase               SI** log IAP   log K(278 K,   1 atm)
+
+  H2(g)           -40.75    -43.79   -3.04  H2
+  H2O(g)           -2.03     -0.00    2.03  H2O
+  Halite           -5.85     -4.29    1.55  NaCl
+  O2(g)            -8.70    -11.42   -2.72  O2
+  Sylvite          -4.56     -3.77    0.80  KCl
+
+**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
+  For ideal gases, phi = 1.
+
+Using mix 3.	
+Using exchange 3.	Exchange assemblage after simulation 2.
+
+Mixture 3.	
+
+	  2.077e-01 Solution 2	Solution after simulation 2.                           
+	  5.846e-01 Solution 3	Solution after simulation 2.                           
+	  2.077e-01 Solution 4	Solution after simulation 2.                           
+
+-----------------------------Exchange composition------------------------------
+
+X                4.800e-02 mol
+
+	                               Equiv-    Equivalent      Log 
+	Species             Moles      alents      Fraction     Gamma
+
+	KX                4.514e-02   4.514e-02   9.405e-01     0.000
+	NaX               2.855e-03   2.855e-03   5.948e-02    -0.061
+
+-----------------------------Solution composition------------------------------
+
+	Elements           Molality       Moles
+
+	Br                1.728e-02   1.728e-02
+	Cl                6.719e-03   6.719e-03
+	K                 2.276e-02   2.276e-02
+	Na                1.241e-03   1.241e-03
+
+----------------------------Description of solution----------------------------
+
+                                       pH  =   7.090      Charge balance
+                                       pe  =  13.856      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm,   1°C)  = 1862
+                          Density (g/cm³)  =   1.00177
+                               Volume (L)  =   1.00076
+                        Viscosity (mPa s)  =   1.70216
+                        Activity of water  =   0.999
+                 Ionic strength (mol/kgw)  =   2.400e-02
+                       Mass of water (kg)  =   1.000e+00
+                 Total alkalinity (eq/kg)  =  -7.292e-08
+                         Temperature (°C)  =   1.44
+                           Pressure (atm)  =  1.00
+                  Electrical balance (eq)  =   7.292e-08
+ Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
+                               Iterations  =   4
+                                  Total H  = 1.110124e+02
+                                  Total O  = 5.550622e+01
+
+----------------------------Distribution of species----------------------------
+
+                                               Log       Log       Log    mole V
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
+
+   H+              9.168e-08   8.125e-08    -7.038    -7.090    -0.052      0.00
+   OH-             1.895e-08   1.632e-08    -7.722    -7.787    -0.065     -5.84
+   H2O             5.551e+01   9.992e-01     1.744    -0.000     0.000     18.02
+Br            1.728e-02
+   Br-             1.728e-02   1.484e-02    -1.762    -1.829    -0.066     22.70
+Cl            6.719e-03
+   Cl-             6.719e-03   5.798e-03    -2.173    -2.237    -0.064     16.70
+   HCl             1.835e-10   1.879e-10    -9.736    -9.726     0.010     (0)  
+H(0)          0.000e+00
+   H2              0.000e+00   0.000e+00   -44.935   -44.932     0.002     28.64
+K             2.276e-02
+   K+              2.276e-02   1.962e-02    -1.643    -1.707    -0.064      7.95
+Na            1.241e-03
+   Na+             1.241e-03   1.078e-03    -2.906    -2.967    -0.061     -3.16
+O(0)          3.370e-11
+   O2              1.685e-11   1.694e-11   -10.773   -10.771     0.002     27.74
+
+------------------------------Saturation indices-------------------------------
+
+  Phase               SI** log IAP   log K(274 K,   1 atm)
+
+  H2(g)           -41.91    -44.93   -3.02  H2
+  H2O(g)           -2.17     -0.00    2.17  H2O
+  Halite           -6.75     -5.20    1.55  NaCl
+  O2(g)            -8.10    -10.77   -2.68  O2
+  Sylvite          -4.72     -3.94    0.77  KCl
+
+**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
+  For ideal gases, phi = 1.
+
+Using mix 4.	
+Using exchange 4.	Exchange assemblage after simulation 2.
+
+Mixture 4.	
+
+	  2.077e-01 Solution 3	Solution after simulation 2.                           
+	  5.846e-01 Solution 4	Solution after simulation 2.                           
+	  2.077e-01 Solution 5	Solution after simulation 2.                           
+
+-----------------------------Exchange composition------------------------------
+
+X                4.800e-02 mol
+
+	                               Equiv-    Equivalent      Log 
+	Species             Moles      alents      Fraction     Gamma
+
+	KX                4.753e-02   4.753e-02   9.902e-01     0.000
+	NaX               4.680e-04   4.680e-04   9.751e-03    -0.061
+
+-----------------------------Solution composition------------------------------
+
+	Elements           Molality       Moles
+
+	Br                2.089e-02   2.089e-02
+	Cl                3.110e-03   3.110e-03
+	K                 2.380e-02   2.380e-02
+	Na                2.021e-04   2.021e-04
+
+----------------------------Description of solution----------------------------
+
+                                       pH  =   7.043      Charge balance
+                                       pe  =  14.257      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm,   0°C)  = 1813
+                          Density (g/cm³)  =   1.00186
+                               Volume (L)  =   1.00085
+                        Viscosity (mPa s)  =   1.77161
+                        Activity of water  =   0.999
+                 Ionic strength (mol/kgw)  =   2.400e-02
+                       Mass of water (kg)  =   1.000e+00
+                 Total alkalinity (eq/kg)  =  -8.717e-08
+                         Temperature (°C)  =   0.26
+                           Pressure (atm)  =  1.00
+                  Electrical balance (eq)  =   8.717e-08
+ Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
+                               Iterations  =   7
+                                  Total H  = 1.110124e+02
+                                  Total O  = 5.550622e+01
+
+----------------------------Distribution of species----------------------------
+
+                                               Log       Log       Log    mole V
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
+
+   H+              1.022e-07   9.060e-08    -6.991    -7.043    -0.052      0.00
+   OH-             1.513e-08   1.304e-08    -7.820    -7.885    -0.065     -6.01
+   H2O             5.551e+01   9.992e-01     1.744    -0.000     0.000     18.02
+Br            2.089e-02
+   Br-             2.089e-02   1.794e-02    -1.680    -1.746    -0.066     22.53
+Cl            3.110e-03
+   Cl-             3.110e-03   2.684e-03    -2.507    -2.571    -0.064     16.57
+   HCl             9.542e-11   9.769e-11   -10.020   -10.010     0.010     (0)  
+H(0)          0.000e+00
+   H2              0.000e+00   0.000e+00   -45.635   -45.633     0.002     28.64
+K             2.380e-02
+   K+              2.380e-02   2.052e-02    -1.623    -1.688    -0.064      7.86
+Na            2.021e-04
+   Na+             2.021e-04   1.755e-04    -3.694    -3.756    -0.061     -3.30
+O(0)          3.001e-10
+   O2              1.501e-10   1.509e-10    -9.824    -9.821     0.002     27.53
+
+------------------------------Saturation indices-------------------------------
+
+  Phase               SI** log IAP   log K(273 K,   1 atm)
+
+  H2(g)           -42.62    -45.63   -3.01  H2
+  H2O(g)           -2.20     -0.00    2.20  H2O
+  Halite           -7.88     -6.33    1.55  NaCl
+  O2(g)            -7.16     -9.82   -2.66  O2
+  Sylvite          -5.02     -4.26    0.77  KCl
+
+**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
+  For ideal gases, phi = 1.
+
+Using mix 5.	
+Using exchange 5.	Exchange assemblage after simulation 2.
+
+Mixture 5.	
+
+	  2.077e-01 Solution 4	Solution after simulation 2.                           
+	  5.846e-01 Solution 5	Solution after simulation 2.                           
+	  2.077e-01 Solution 6	Solution after simulation 2.                           
+
+-----------------------------Exchange composition------------------------------
+
+X                4.800e-02 mol
+
+	                               Equiv-    Equivalent      Log 
+	Species             Moles      alents      Fraction     Gamma
+
+	KX                4.794e-02   4.794e-02   9.988e-01     0.000
+	NaX               5.659e-05   5.659e-05   1.179e-03    -0.061
+
+-----------------------------Solution composition------------------------------
+
+	Elements           Molality       Moles
+
+	Br                2.278e-02   2.278e-02
+	Cl                1.216e-03   1.216e-03
+	K                 2.398e-02   2.398e-02
+	Na                2.441e-05   2.441e-05
+
+----------------------------Description of solution----------------------------
+
+                                       pH  =   7.017      Charge balance
+                                       pe  =  14.153      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm,   0°C)  = 1805
+                          Density (g/cm³)  =   1.00192
+                               Volume (L)  =   1.00088
+                        Viscosity (mPa s)  =   1.78531
+                        Activity of water  =   0.999
+                 Ionic strength (mol/kgw)  =   2.400e-02
+                       Mass of water (kg)  =   1.000e+00
+                 Total alkalinity (eq/kg)  =  -9.465e-08
+                         Temperature (°C)  =   0.04
+                           Pressure (atm)  =  1.00
+                  Electrical balance (eq)  =   9.465e-08
+ Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
+                               Iterations  =  14
+                                  Total H  = 1.110124e+02
+                                  Total O  = 5.550622e+01
+
+----------------------------Distribution of species----------------------------
+
+                                               Log       Log       Log    mole V
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
+
+   H+              1.085e-07   9.622e-08    -6.964    -7.017    -0.052      0.00
+   OH-             1.393e-08   1.201e-08    -7.856    -7.921    -0.065     -6.05
+   H2O             5.551e+01   9.992e-01     1.744    -0.000     0.000     18.02
+Br            2.278e-02
+   Br-             2.278e-02   1.957e-02    -1.642    -1.708    -0.066     22.49
+Cl            1.216e-03
+   Cl-             1.216e-03   1.049e-03    -2.915    -2.979    -0.064     16.54
+   HCl             3.967e-11   4.061e-11   -10.402   -10.391     0.010     (0)  
+H(0)          0.000e+00
+   H2              0.000e+00   0.000e+00   -45.374   -45.371     0.002     28.65
+K             2.398e-02
+   K+              2.398e-02   2.068e-02    -1.620    -1.685    -0.064      7.84
+Na            2.441e-05
+   Na+             2.441e-05   2.120e-05    -4.613    -4.674    -0.061     -3.33
+O(0)          7.373e-11
+   O2              3.687e-11   3.707e-11   -10.433   -10.431     0.002     27.49
+
+------------------------------Saturation indices-------------------------------
+
+  Phase               SI** log IAP   log K(273 K,   1 atm)
+
+  H2(g)           -42.36    -45.37   -3.01  H2
+  H2O(g)           -2.21     -0.00    2.21  H2O
+  Halite           -9.20     -7.65    1.55  NaCl
+  O2(g)            -7.77    -10.43   -2.66  O2
+  Sylvite          -5.43     -4.66    0.76  KCl
+
+**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
+  For ideal gases, phi = 1.
+
+Using mix 6.	
+Using exchange 6.	Exchange assemblage after simulation 2.
+
+Mixture 6.	
+
+	  2.077e-01 Solution 5	Solution after simulation 2.                           
+	  5.846e-01 Solution 6	Solution after simulation 2.                           
+	  2.077e-01 Solution 7	Solution after simulation 2.                           
+
+-----------------------------Exchange composition------------------------------
+
+X                4.800e-02 mol
+
+	                               Equiv-    Equivalent      Log 
+	Species             Moles      alents      Fraction     Gamma
+
+	KX                4.799e-02   4.799e-02   9.999e-01     0.000
+	NaX               5.158e-06   5.158e-06   1.074e-04    -0.061
+
+-----------------------------Solution composition------------------------------
+
+	Elements           Molality       Moles
+
+	Br                2.360e-02   2.360e-02
+	Cl                3.957e-04   3.957e-04
+	K                 2.400e-02   2.400e-02
+	Na                2.224e-06   2.224e-06
+
+----------------------------Description of solution----------------------------
+
+                                       pH  =   7.005      Charge balance
+                                       pe  =  13.211      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm,   0°C)  = 1804
+                          Density (g/cm³)  =   1.00195
+                               Volume (L)  =   1.00089
+                        Viscosity (mPa s)  =   1.78721
+                        Activity of water  =   0.999
+                 Ionic strength (mol/kgw)  =   2.400e-02
+                       Mass of water (kg)  =   1.000e+00
+                 Total alkalinity (eq/kg)  =  -9.789e-08
+                         Temperature (°C)  =   0.00
+                  Electrical balance (eq)  =   9.787e-08
+ Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
+                               Iterations  =  14
+                                  Total H  = 1.110124e+02
+                                  Total O  = 5.550622e+01
+
+----------------------------Distribution of species----------------------------
+
+                                               Log       Log       Log    mole V
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
+
+   H+              1.114e-07   9.876e-08    -6.953    -7.005    -0.052      0.00
+   OH-             1.353e-08   1.166e-08    -7.869    -7.933    -0.065     -6.05
+   H2O             5.551e+01   9.992e-01     1.744    -0.000     0.000     18.02
+Br            2.360e-02
+   Br-             2.360e-02   2.027e-02    -1.627    -1.693    -0.066     22.49
+Cl            3.957e-04
+   Cl-             3.957e-04   3.416e-04    -3.403    -3.466    -0.064     16.53
+   HCl             1.326e-11   1.357e-11   -10.878   -10.867     0.010     (0)  
+H(0)          0.000e+00
+   H2              0.000e+00   0.000e+00   -43.467   -43.464     0.002     28.65
+K             2.400e-02
+   K+              2.400e-02   2.070e-02    -1.620    -1.684    -0.064      7.84
+Na            2.224e-06
+   Na+             2.224e-06   1.932e-06    -5.653    -5.714    -0.061     -3.34
+O(0)          1.099e-14
+   O2              5.495e-15   5.525e-15   -14.260   -14.258     0.002     27.49
+
+------------------------------Saturation indices-------------------------------
+
+  Phase               SI** log IAP   log K(273 K,   1 atm)
+
+  H2(g)           -40.45    -43.46   -3.01  H2
+  H2O(g)           -2.21     -0.00    2.21  H2O
+  Halite          -10.73     -9.18    1.55  NaCl
+  O2(g)           -11.60    -14.26   -2.66  O2
+  Sylvite          -5.91     -5.15    0.76  KCl
+
+**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
+  For ideal gases, phi = 1.
+
+Using mix 7.	
+Using exchange 7.	Exchange assemblage after simulation 2.
+
+Mixture 7.	
+
+	  2.077e-01 Solution 6	Solution after simulation 2.                           
+	  5.846e-01 Solution 7	Solution after simulation 2.                           
+	  2.077e-01 Solution 8	Solution after simulation 2.                           
+
+-----------------------------Exchange composition------------------------------
+
+X                4.800e-02 mol
+
+	                               Equiv-    Equivalent      Log 
+	Species             Moles      alents      Fraction     Gamma
+
+	KX                4.800e-02   4.800e-02   1.000e+00     0.000
+	NaX               3.567e-07   3.567e-07   7.432e-06    -0.061
+
+-----------------------------Solution composition------------------------------
+
+	Elements           Molality       Moles
+
+	Br                2.389e-02   2.389e-02
+	Cl                1.056e-04   1.056e-04
+	K                 2.400e-02   2.400e-02
+	Na                1.538e-07   1.538e-07
+
+----------------------------Description of solution----------------------------
+
+                                       pH  =   7.001      Charge balance
+                                       pe  =  13.764      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm,   0°C)  = 1804
+                          Density (g/cm³)  =   1.00196
+                               Volume (L)  =   1.00089
+                        Viscosity (mPa s)  =   1.78739
+                        Activity of water  =   0.999
+                 Ionic strength (mol/kgw)  =   2.400e-02
+                       Mass of water (kg)  =   1.000e+00
+                 Total alkalinity (eq/kg)  =  -9.903e-08
+                         Temperature (°C)  =   0.00
+                  Electrical balance (eq)  =   9.900e-08
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
                                Iterations  =   8
                                   Total H  = 1.110124e+02
@@ -2694,1389 +1650,44 @@ X                4.800e-02 mol
                                                Log       Log       Log    mole V
    Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
-   H+              1.065e-07   9.407e-08    -6.973    -7.027    -0.054      0.00
-   OH-             9.732e-08   8.346e-08    -7.012    -7.079    -0.067     -4.11
-   H2O             5.551e+01   9.992e-01     1.744    -0.000     0.000     18.06
-Br            1.302e-03
-   Br-             1.302e-03   1.113e-03    -2.885    -2.954    -0.068     24.51
-Cl            2.270e-02
-   Cl-             2.270e-02   1.950e-02    -1.644    -1.710    -0.066     18.08
-   HCl             6.299e-10   6.449e-10    -9.201    -9.191     0.010     (0)  
-H(0)          0.000e+00
-   H2              0.000e+00   0.000e+00   -40.859   -40.857     0.002     28.61
-K             2.296e-03
-   K+              2.296e-03   1.971e-03    -2.639    -2.705    -0.066      9.00
-Na            2.170e-02
-   Na+             2.170e-02   1.877e-02    -1.663    -1.727    -0.063     -1.48
-O(0)          3.678e-12
-   O2              1.839e-12   1.849e-12   -11.735   -11.733     0.002     30.14
-
-------------------------------Saturation indices-------------------------------
-
-  Phase               SI** log IAP   log K(294 K,   1 atm)
-
-  H2(g)           -37.76    -40.86   -3.09  H2
-  H2O(g)           -1.59     -0.00    1.59  H2O
-  Halite           -5.00     -3.44    1.57  NaCl
-  O2(g)            -8.87    -11.73   -2.87  O2
-  Sylvite          -5.30     -4.42    0.88  KCl
-
-**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
-  For ideal gases, phi = 1.
-
-  1.7329e+01   1.7225e-09 
-Using mix 2.	
-Using exchange 2.	Exchange assemblage after simulation 2.
-
-Mixture 2.	
-
-	  2.213e-01 Solution 1	Solution after simulation 2.                           
-	  5.574e-01 Solution 2	Solution after simulation 2.                           
-	  2.213e-01 Solution 3	Solution after simulation 2.                           
-
------------------------------Exchange composition------------------------------
-
-X                4.800e-02 mol
-
-	                               Equiv-    Equivalent      Log 
-	Species             Moles      alents      Fraction     Gamma
-
-	NaX               3.589e-02   3.589e-02   7.476e-01    -0.063
-	KX                1.211e-02   1.211e-02   2.524e-01     0.000
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	Br                3.882e-03   3.882e-03
-	Cl                2.012e-02   2.012e-02
-	K                 6.770e-03   6.770e-03
-	Na                1.723e-02   1.723e-02
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   7.074      Charge balance
-                                       pe  =  12.143      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  17°C)  = 2468
-                          Density (g/cm³)  =   0.99992
-                               Volume (L)  =   1.00177
-                        Viscosity (mPa s)  =   1.07259
-                        Activity of water  =   0.999
-                 Ionic strength (mol/kgw)  =   2.400e-02
-                       Mass of water (kg)  =   1.000e+00
-                 Total alkalinity (eq/kg)  =  -2.001e-08
-                         Temperature (°C)  =  17.33
-                           Pressure (atm)  =  1.00
-                  Electrical balance (eq)  =   2.002e-08
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
-                               Iterations  =   3
-                                  Total H  = 1.110124e+02
-                                  Total O  = 5.550622e+01
-
-----------------------------Distribution of species----------------------------
-
-                                               Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
-
-   H+              9.547e-08   8.439e-08    -7.020    -7.074    -0.054      0.00
-   OH-             7.598e-08   6.523e-08    -7.119    -7.186    -0.066     -4.34
-   H2O             5.551e+01   9.992e-01     1.744    -0.000     0.000     18.04
-Br            3.882e-03
-   Br-             3.882e-03   3.322e-03    -2.411    -2.479    -0.068     24.25
-Cl            2.012e-02
-   Cl-             2.012e-02   1.730e-02    -1.696    -1.762    -0.065     17.90
-   HCl             5.153e-10   5.275e-10    -9.288    -9.278     0.010     (0)  
-H(0)          0.000e+00
-   H2              0.000e+00   0.000e+00   -41.551   -41.549     0.002     28.61
-K             6.770e-03
-   K+              6.770e-03   5.817e-03    -2.169    -2.235    -0.066      8.83
-Na            1.723e-02
-   Na+             1.723e-02   1.491e-02    -1.764    -1.826    -0.063     -1.75
-O(0)          2.986e-12
-   O2              1.493e-12   1.501e-12   -11.826   -11.824     0.002     29.74
-
-------------------------------Saturation indices-------------------------------
-
-  Phase               SI** log IAP   log K(290 K,   1 atm)
-
-  H2(g)           -38.47    -41.55   -3.08  H2
-  H2O(g)           -1.71     -0.00    1.71  H2O
-  Halite           -5.15     -3.59    1.56  NaCl
-  O2(g)            -8.99    -11.82   -2.83  O2
-  Sylvite          -4.86     -4.00    0.86  KCl
-
-**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
-  For ideal gases, phi = 1.
-
-  1.3281e+01   1.5645e-09 
-Using mix 3.	
-Using exchange 3.	Exchange assemblage after simulation 2.
-
-Mixture 3.	
-
-	  2.213e-01 Solution 2	Solution after simulation 2.                           
-	  5.574e-01 Solution 3	Solution after simulation 2.                           
-	  2.213e-01 Solution 4	Solution after simulation 2.                           
-
------------------------------Exchange composition------------------------------
-
-X                4.800e-02 mol
-
-	                               Equiv-    Equivalent      Log 
-	Species             Moles      alents      Fraction     Gamma
-
-	NaX               2.799e-02   2.799e-02   5.830e-01    -0.062
-	KX                2.001e-02   2.001e-02   4.170e-01     0.000
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	Br                6.391e-03   6.391e-03
-	Cl                1.761e-02   1.761e-02
-	K                 1.090e-02   1.090e-02
-	Na                1.310e-02   1.310e-02
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   7.109      Charge balance
-                                       pe  =  12.441      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  13°C)  = 2325
-                          Density (g/cm³)  =   1.00067
-                               Volume (L)  =   1.00119
-                        Viscosity (mPa s)  =   1.19248
-                        Activity of water  =   0.999
-                 Ionic strength (mol/kgw)  =   2.400e-02
-                       Mass of water (kg)  =   1.000e+00
-                 Total alkalinity (eq/kg)  =  -2.992e-08
-                         Temperature (°C)  =  13.28
-                           Pressure (atm)  =  1.00
-                  Electrical balance (eq)  =   2.993e-08
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
-                               Iterations  =   3
-                                  Total H  = 1.110124e+02
-                                  Total O  = 5.550622e+01
-
-----------------------------Distribution of species----------------------------
-
-                                               Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
-
-   H+              8.801e-08   7.786e-08    -7.055    -7.109    -0.053      0.00
-   OH-             5.852e-08   5.029e-08    -7.233    -7.299    -0.066     -4.62
-   H2O             5.551e+01   9.992e-01     1.744    -0.000     0.000     18.03
-Br            6.391e-03
-   Br-             6.391e-03   5.474e-03    -2.194    -2.262    -0.067     23.96
-Cl            1.761e-02
-   Cl-             1.761e-02   1.516e-02    -1.754    -1.819    -0.065     17.68
-   HCl             4.271e-10   4.372e-10    -9.370    -9.359     0.010     (0)  
-H(0)          0.000e+00
-   H2              0.000e+00   0.000e+00   -42.199   -42.197     0.002     28.62
-K             1.090e-02
-   K+              1.090e-02   9.371e-03    -1.963    -2.028    -0.065      8.65
-Na            1.310e-02
-   Na+             1.310e-02   1.135e-02    -1.883    -1.945    -0.062     -2.04
-O(0)          2.368e-12
-   O2              1.184e-12   1.190e-12   -11.927   -11.924     0.002     29.32
-
-------------------------------Saturation indices-------------------------------
-
-  Phase               SI** log IAP   log K(286 K,   1 atm)
-
-  H2(g)           -39.13    -42.20   -3.07  H2
-  H2O(g)           -1.82     -0.00    1.82  H2O
-  Halite           -5.32     -3.76    1.56  NaCl
-  O2(g)            -9.13    -11.92   -2.80  O2
-  Sylvite          -4.69     -3.85    0.84  KCl
-
-**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
-  For ideal gases, phi = 1.
-
-  9.7648e+00   1.4309e-09 
-Using mix 4.	
-Using exchange 4.	Exchange assemblage after simulation 2.
-
-Mixture 4.	
-
-	  2.213e-01 Solution 3	Solution after simulation 2.                           
-	  5.574e-01 Solution 4	Solution after simulation 2.                           
-	  2.213e-01 Solution 5	Solution after simulation 2.                           
-
------------------------------Exchange composition------------------------------
-
-X                4.800e-02 mol
-
-	                               Equiv-    Equivalent      Log 
-	Species             Moles      alents      Fraction     Gamma
-
-	KX                2.723e-02   2.723e-02   5.672e-01     0.000
-	NaX               2.077e-02   2.077e-02   4.328e-01    -0.062
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	Br                8.788e-03   8.788e-03
-	Cl                1.521e-02   1.521e-02
-	K                 1.449e-02   1.449e-02
-	Na                9.513e-03   9.513e-03
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   7.129      Charge balance
-                                       pe  =  12.714      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  10°C)  = 2194
-                          Density (g/cm³)  =   1.00117
-                               Volume (L)  =   1.00085
-                        Viscosity (mPa s)  =   1.31518
-                        Activity of water  =   0.999
-                 Ionic strength (mol/kgw)  =   2.400e-02
-                       Mass of water (kg)  =   1.000e+00
-                 Total alkalinity (eq/kg)  =  -3.938e-08
-                         Temperature (°C)  =   9.76
-                           Pressure (atm)  =  1.00
-                  Electrical balance (eq)  =   3.939e-08
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
-                               Iterations  =   3
-                                  Total H  = 1.110124e+02
-                                  Total O  = 5.550622e+01
-
-----------------------------Distribution of species----------------------------
-
-                                               Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
-
-   H+              8.402e-08   7.437e-08    -7.076    -7.129    -0.053      0.00
-   OH-             4.500e-08   3.870e-08    -7.347    -7.412    -0.066     -4.91
+   H+              1.124e-07   9.967e-08    -6.949    -7.001    -0.052      0.00
+   OH-             1.341e-08   1.155e-08    -7.873    -7.937    -0.065     -6.05
    H2O             5.551e+01   9.992e-01     1.744    -0.000     0.000     18.02
-Br            8.788e-03
-   Br-             8.788e-03   7.532e-03    -2.056    -2.123    -0.067     23.65
-Cl            1.521e-02
-   Cl-             1.521e-02   1.311e-02    -1.818    -1.883    -0.065     17.45
-   HCl             3.605e-10   3.691e-10    -9.443    -9.433     0.010     (0)  
+Br            2.389e-02
+   Br-             2.389e-02   2.052e-02    -1.622    -1.688    -0.066     22.49
+Cl            1.056e-04
+   Cl-             1.056e-04   9.118e-05    -3.976    -4.040    -0.064     16.53
+   HCl             3.571e-12   3.656e-12   -11.447   -11.437     0.010     (0)  
 H(0)          0.000e+00
-   H2              0.000e+00   0.000e+00   -42.767   -42.765     0.002     28.63
-K             1.449e-02
-   K+              1.449e-02   1.247e-02    -1.839    -1.904    -0.065      8.48
-Na            9.513e-03
-   Na+             9.513e-03   8.249e-03    -2.022    -2.084    -0.062     -2.32
-O(0)          1.845e-12
-   O2              9.226e-13   9.277e-13   -12.035   -12.033     0.002     28.92
+   H2              0.000e+00   0.000e+00   -44.566   -44.563     0.002     28.65
+K             2.400e-02
+   K+              2.400e-02   2.070e-02    -1.620    -1.684    -0.064      7.84
+Na            1.538e-07
+   Na+             1.538e-07   1.336e-07    -6.813    -6.874    -0.061     -3.34
+O(0)          1.729e-12
+   O2              8.646e-13   8.694e-13   -12.063   -12.061     0.002     27.49
 
 ------------------------------Saturation indices-------------------------------
 
-  Phase               SI** log IAP   log K(282 K,   1 atm)
+  Phase               SI** log IAP   log K(273 K,   1 atm)
 
-  H2(g)           -39.71    -42.76   -3.05  H2
-  H2O(g)           -1.92     -0.00    1.92  H2O
-  Halite           -5.52     -3.97    1.56  NaCl
-  O2(g)            -9.27    -12.03   -2.76  O2
-  Sylvite          -4.61     -3.79    0.82  KCl
+  H2(g)           -41.55    -44.56   -3.01  H2
+  H2O(g)           -2.21     -0.00    2.21  H2O
+  Halite          -12.46    -10.91    1.55  NaCl
+  O2(g)            -9.40    -12.06   -2.66  O2
+  Sylvite          -6.49     -5.72    0.76  KCl
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
 
-  6.8770e+00   1.3238e-09 
-Using mix 5.	
-Using exchange 5.	Exchange assemblage after simulation 2.
-
-Mixture 5.	
-
-	  2.213e-01 Solution 4	Solution after simulation 2.                           
-	  5.574e-01 Solution 5	Solution after simulation 2.                           
-	  2.213e-01 Solution 6	Solution after simulation 2.                           
-
------------------------------Exchange composition------------------------------
-
-X                4.800e-02 mol
-
-	                               Equiv-    Equivalent      Log 
-	Species             Moles      alents      Fraction     Gamma
-
-	KX                3.337e-02   3.337e-02   6.953e-01     0.000
-	NaX               1.463e-02   1.463e-02   3.047e-01    -0.062
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	Br                1.103e-02   1.103e-02
-	Cl                1.297e-02   1.297e-02
-	K                 1.742e-02   1.742e-02
-	Na                6.576e-03   6.576e-03
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   7.134      Charge balance
-                                       pe  =  12.949      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,   7°C)  = 2083
-                          Density (g/cm³)  =   1.00147
-                               Volume (L)  =   1.00070
-                        Viscosity (mPa s)  =   1.43191
-                        Activity of water  =   0.999
-                 Ionic strength (mol/kgw)  =   2.400e-02
-                       Mass of water (kg)  =   1.000e+00
-                 Total alkalinity (eq/kg)  =  -4.825e-08
-                         Temperature (°C)  =   6.88
-                           Pressure (atm)  =  1.00
-                  Electrical balance (eq)  =   4.826e-08
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
-                               Iterations  =   3
-                                  Total H  = 1.110124e+02
-                                  Total O  = 5.550622e+01
-
-----------------------------Distribution of species----------------------------
-
-                                               Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
-
-   H+              8.299e-08   7.349e-08    -7.081    -7.134    -0.053      0.00
-   OH-             3.505e-08   3.016e-08    -7.455    -7.521    -0.065     -5.19
-   H2O             5.551e+01   9.992e-01     1.744    -0.000     0.000     18.02
-Br            1.103e-02
-   Br-             1.103e-02   9.464e-03    -1.957    -2.024    -0.067     23.36
-Cl            1.297e-02
-   Cl-             1.297e-02   1.118e-02    -1.887    -1.952    -0.064     17.23
-   HCl             3.093e-10   3.167e-10    -9.510    -9.499     0.010     (0)  
-H(0)          0.000e+00
-   H2              0.000e+00   0.000e+00   -43.235   -43.233     0.002     28.63
-K             1.742e-02
-   K+              1.742e-02   1.501e-02    -1.759    -1.824    -0.065      8.31
-Na            6.576e-03
-   Na+             6.576e-03   5.705e-03    -2.182    -2.244    -0.062     -2.58
-O(0)          1.434e-12
-   O2              7.171e-13   7.210e-13   -12.144   -12.142     0.002     28.55
-
-------------------------------Saturation indices-------------------------------
-
-  Phase               SI** log IAP   log K(280 K,   1 atm)
-
-  H2(g)           -40.19    -43.23   -3.04  H2
-  H2O(g)           -2.00     -0.00    2.00  H2O
-  Halite           -5.75     -4.20    1.55  NaCl
-  O2(g)            -9.41    -12.14   -2.73  O2
-  Sylvite          -4.58     -3.78    0.80  KCl
-
-**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
-  For ideal gases, phi = 1.
-
-  4.6334e+00   1.2424e-09 
-Using mix 6.	
-Using exchange 6.	Exchange assemblage after simulation 2.
-
-Mixture 6.	
-
-	  2.213e-01 Solution 5	Solution after simulation 2.                           
-	  5.574e-01 Solution 6	Solution after simulation 2.                           
-	  2.213e-01 Solution 7	Solution after simulation 2.                           
-
------------------------------Exchange composition------------------------------
-
-X                4.800e-02 mol
-
-	                               Equiv-    Equivalent      Log 
-	Species             Moles      alents      Fraction     Gamma
-
-	KX                3.826e-02   3.826e-02   7.970e-01     0.000
-	NaX               9.745e-03   9.745e-03   2.030e-01    -0.062
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	Br                1.310e-02   1.310e-02
-	Cl                1.090e-02   1.090e-02
-	K                 1.968e-02   1.968e-02
-	Na                4.319e-03   4.319e-03
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   7.127      Charge balance
-                                       pe  =  13.142      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,   5°C)  = 1993
-                          Density (g/cm³)  =   1.00163
-                               Volume (L)  =   1.00067
-                        Viscosity (mPa s)  =   1.53455
-                        Activity of water  =   0.999
-                 Ionic strength (mol/kgw)  =   2.400e-02
-                       Mass of water (kg)  =   1.000e+00
-                 Total alkalinity (eq/kg)  =  -5.641e-08
-                         Temperature (°C)  =   4.63
-                           Pressure (atm)  =  1.00
-                  Electrical balance (eq)  =   5.642e-08
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
-                               Iterations  =   3
-                                  Total H  = 1.110124e+02
-                                  Total O  = 5.550622e+01
-
-----------------------------Distribution of species----------------------------
-
-                                               Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
-
-   H+              8.418e-08   7.457e-08    -7.075    -7.127    -0.053      0.00
-   OH-             2.803e-08   2.413e-08    -7.552    -7.617    -0.065     -5.44
-   H2O             5.551e+01   9.992e-01     1.744    -0.000     0.000     18.02
-Br            1.310e-02
-   Br-             1.310e-02   1.124e-02    -1.883    -1.949    -0.066     23.11
-Cl            1.090e-02
-   Cl-             1.090e-02   9.399e-03    -1.963    -2.027    -0.064     17.03
-   HCl             2.676e-10   2.740e-10    -9.572    -9.562     0.010     (0)  
-H(0)          0.000e+00
-   H2              0.000e+00   0.000e+00   -43.596   -43.594     0.002     28.64
-K             1.968e-02
-   K+              1.968e-02   1.696e-02    -1.706    -1.771    -0.065      8.17
-Na            4.319e-03
-   Na+             4.319e-03   3.749e-03    -2.365    -2.426    -0.062     -2.80
-O(0)          1.123e-12
-   O2              5.613e-13   5.644e-13   -12.251   -12.248     0.002     28.23
-
-------------------------------Saturation indices-------------------------------
-
-  Phase               SI** log IAP   log K(277 K,   1 atm)
-
-  H2(g)           -40.56    -43.59   -3.03  H2
-  H2O(g)           -2.07     -0.00    2.07  H2O
-  Halite           -6.01     -4.45    1.55  NaCl
-  O2(g)            -9.54    -12.25   -2.71  O2
-  Sylvite          -4.59     -3.80    0.79  KCl
-
-**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
-  For ideal gases, phi = 1.
-
-  2.9840e+00   1.1834e-09 
-Using mix 7.	
-Using exchange 7.	Exchange assemblage after simulation 2.
-
-Mixture 7.	
-
-	  2.213e-01 Solution 6	Solution after simulation 2.                           
-	  5.574e-01 Solution 7	Solution after simulation 2.                           
-	  2.213e-01 Solution 8	Solution after simulation 2.                           
-
------------------------------Exchange composition------------------------------
-
-X                4.800e-02 mol
-
-	                               Equiv-    Equivalent      Log 
-	Species             Moles      alents      Fraction     Gamma
-
-	KX                4.186e-02   4.186e-02   8.721e-01    -0.000
-	NaX               6.140e-03   6.140e-03   1.279e-01    -0.061
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	Br                1.497e-02   1.497e-02
-	Cl                9.031e-03   9.031e-03
-	K                 2.131e-02   2.131e-02
-	Na                2.694e-03   2.694e-03
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   7.114      Charge balance
-                                       pe  =  13.287      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,   3°C)  = 1926
-                          Density (g/cm³)  =   1.00172
-                               Volume (L)  =   1.00069
-                        Viscosity (mPa s)  =   1.61774
-                        Activity of water  =   0.999
-                 Ionic strength (mol/kgw)  =   2.400e-02
-                       Mass of water (kg)  =   1.000e+00
-                 Total alkalinity (eq/kg)  =  -6.379e-08
-                         Temperature (°C)  =   2.98
-                           Pressure (atm)  =  1.00
-                  Electrical balance (eq)  =   6.379e-08
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
-                               Iterations  =   3
-                                  Total H  = 1.110124e+02
-                                  Total O  = 5.550622e+01
-
-----------------------------Distribution of species----------------------------
-
-                                               Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
-
-   H+              8.679e-08   7.690e-08    -7.062    -7.114    -0.053      0.00
-   OH-             2.324e-08   2.001e-08    -7.634    -7.699    -0.065     -5.64
-   H2O             5.551e+01   9.992e-01     1.744    -0.000     0.000     18.02
-Br            1.497e-02
-   Br-             1.497e-02   1.285e-02    -1.825    -1.891    -0.066     22.90
-Cl            9.031e-03
-   Cl-             9.031e-03   7.791e-03    -2.044    -2.108    -0.064     16.87
-   HCl             2.311e-10   2.366e-10    -9.636    -9.626     0.010     (0)  
-H(0)          0.000e+00
-   H2              0.000e+00   0.000e+00   -43.852   -43.850     0.002     28.64
-K             2.131e-02
-   K+              2.131e-02   1.836e-02    -1.671    -1.736    -0.065      8.06
-Na            2.694e-03
-   Na+             2.694e-03   2.339e-03    -2.570    -2.631    -0.061     -2.98
-O(0)          8.835e-13
-   O2              4.417e-13   4.442e-13   -12.355   -12.352     0.002     27.98
-
-------------------------------Saturation indices-------------------------------
-
-  Phase               SI** log IAP   log K(276 K,   1 atm)
-
-  H2(g)           -40.82    -43.85   -3.03  H2
-  H2O(g)           -2.12     -0.00    2.12  H2O
-  Halite           -6.29     -4.74    1.55  NaCl
-  O2(g)            -9.66    -12.35   -2.69  O2
-  Sylvite          -4.63     -3.84    0.78  KCl
-
-**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
-  For ideal gases, phi = 1.
-
-  1.8357e+00   1.1429e-09 
 Using mix 8.	
 Using exchange 8.	Exchange assemblage after simulation 2.
 
 Mixture 8.	
 
-	  2.213e-01 Solution 7	Solution after simulation 2.                           
-	  5.574e-01 Solution 8	Solution after simulation 2.                           
-	  2.213e-01 Solution 9	Solution after simulation 2.                           
-
------------------------------Exchange composition------------------------------
-
-X                4.800e-02 mol
-
-	                               Equiv-    Equivalent      Log 
-	Species             Moles      alents      Fraction     Gamma
-
-	KX                4.434e-02   4.434e-02   9.237e-01     0.000
-	NaX               3.660e-03   3.660e-03   7.625e-02    -0.061
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	Br                1.662e-02   1.662e-02
-	Cl                7.375e-03   7.375e-03
-	K                 2.241e-02   2.241e-02
-	Na                1.594e-03   1.594e-03
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   7.098      Charge balance
-                                       pe  =  13.392      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,   2°C)  = 1879
-                          Density (g/cm³)  =   1.00176
-                               Volume (L)  =   1.00074
-                        Viscosity (mPa s)  =   1.68000
-                        Activity of water  =   0.999
-                 Ionic strength (mol/kgw)  =   2.400e-02
-                       Mass of water (kg)  =   1.000e+00
-                 Total alkalinity (eq/kg)  =  -7.033e-08
-                         Temperature (°C)  =   1.84
-                           Pressure (atm)  =  1.00
-                  Electrical balance (eq)  =   7.033e-08
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
-                               Iterations  =   3
-                                  Total H  = 1.110124e+02
-                                  Total O  = 5.550622e+01
-
-----------------------------Distribution of species----------------------------
-
-                                               Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
-
-   H+              9.015e-08   7.989e-08    -7.045    -7.098    -0.052      0.00
-   OH-             2.002e-08   1.725e-08    -7.699    -7.763    -0.065     -5.79
-   H2O             5.551e+01   9.992e-01     1.744    -0.000     0.000     18.02
-Br            1.662e-02
-   Br-             1.662e-02   1.427e-02    -1.779    -1.845    -0.066     22.75
-Cl            7.375e-03
-   Cl-             7.375e-03   6.364e-03    -2.132    -2.196    -0.064     16.75
-   HCl             1.975e-10   2.022e-10    -9.704    -9.694     0.010     (0)  
-H(0)          0.000e+00
-   H2              0.000e+00   0.000e+00   -44.023   -44.021     0.002     28.64
-K             2.241e-02
-   K+              2.241e-02   1.932e-02    -1.650    -1.714    -0.064      7.98
-Na            1.594e-03
-   Na+             1.594e-03   1.385e-03    -2.797    -2.859    -0.061     -3.11
-O(0)          7.146e-13
-   O2              3.573e-13   3.593e-13   -12.447   -12.445     0.002     27.80
-
-------------------------------Saturation indices-------------------------------
-
-  Phase               SI** log IAP   log K(274 K,   1 atm)
-
-  H2(g)           -41.00    -44.02   -3.02  H2
-  H2O(g)           -2.15     -0.00    2.15  H2O
-  Halite           -6.60     -5.05    1.55  NaCl
-  O2(g)            -9.76    -12.44   -2.68  O2
-  Sylvite          -4.68     -3.91    0.77  KCl
-
-**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
-  For ideal gases, phi = 1.
-
-  1.0783e+00   1.1165e-09 
-Using mix 9.	
-Using exchange 9.	Exchange assemblage after simulation 2.
-
-Mixture 9.	
-
-	  2.213e-01 Solution 8	Solution after simulation 2.                           
-	  5.574e-01 Solution 9	Solution after simulation 2.                           
-	  2.213e-01 Solution 10	Solution after simulation 2.                           
-
------------------------------Exchange composition------------------------------
-
-X                4.800e-02 mol
-
-	                               Equiv-    Equivalent      Log 
-	Species             Moles      alents      Fraction     Gamma
-
-	KX                4.593e-02   4.593e-02   9.570e-01     0.000
-	NaX               2.066e-03   2.066e-03   4.303e-02    -0.061
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	Br                1.807e-02   1.807e-02
-	Cl                5.933e-03   5.933e-03
-	K                 2.310e-02   2.310e-02
-	Na                8.958e-04   8.958e-04
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   7.081      Charge balance
-                                       pe  =  13.461      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,   1°C)  = 1847
-                          Density (g/cm³)  =   1.00179
-                               Volume (L)  =   1.00079
-                        Viscosity (mPa s)  =   1.72318
-                        Activity of water  =   0.999
-                 Ionic strength (mol/kgw)  =   2.400e-02
-                       Mass of water (kg)  =   1.000e+00
-                 Total alkalinity (eq/kg)  =  -7.602e-08
-                         Temperature (°C)  =   1.08
-                           Pressure (atm)  =  1.00
-                  Electrical balance (eq)  =   7.602e-08
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
-                               Iterations  =   3
-                                  Total H  = 1.110124e+02
-                                  Total O  = 5.550622e+01
-
-----------------------------Distribution of species----------------------------
-
-                                               Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
-
-   H+              9.374e-08   8.308e-08    -7.028    -7.081    -0.052      0.00
-   OH-             1.788e-08   1.541e-08    -7.748    -7.812    -0.065     -5.89
-   H2O             5.551e+01   9.992e-01     1.744    -0.000     0.000     18.02
-Br            1.807e-02
-   Br-             1.807e-02   1.551e-02    -1.743    -1.809    -0.066     22.65
-Cl            5.933e-03
-   Cl-             5.933e-03   5.121e-03    -2.227    -2.291    -0.064     16.66
-   HCl             1.661e-10   1.700e-10    -9.780    -9.770     0.010     (0)  
-H(0)          0.000e+00
-   H2              0.000e+00   0.000e+00   -44.122   -44.120     0.002     28.64
-K             2.310e-02
-   K+              2.310e-02   1.992e-02    -1.636    -1.701    -0.064      7.92
-Na            8.958e-04
-   Na+             8.958e-04   7.780e-04    -3.048    -3.109    -0.061     -3.20
-O(0)          5.807e-13
-   O2              2.903e-13   2.919e-13   -12.537   -12.535     0.002     27.67
-
-------------------------------Saturation indices-------------------------------
-
-  Phase               SI** log IAP   log K(274 K,   1 atm)
-
-  H2(g)           -41.10    -44.12   -3.02  H2
-  H2O(g)           -2.18     -0.00    2.18  H2O
-  Halite           -6.95     -5.40    1.55  NaCl
-  O2(g)            -9.86    -12.53   -2.67  O2
-  Sylvite          -4.76     -3.99    0.77  KCl
-
-**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
-  For ideal gases, phi = 1.
-
-  6.0473e-01   1.1000e-09 
-Using mix 10.	
-Using exchange 10.	Exchange assemblage after simulation 2.
-
-Mixture 10.	
-
-	  2.213e-01 Solution 9	Solution after simulation 2.                           
-	  5.574e-01 Solution 10	Solution after simulation 2.                           
-	  2.213e-01 Solution 11	Solution after simulation 2.                           
-
------------------------------Exchange composition------------------------------
-
-X                4.800e-02 mol
-
-	                               Equiv-    Equivalent      Log 
-	Species             Moles      alents      Fraction     Gamma
-
-	KX                4.690e-02   4.690e-02   9.770e-01     0.000
-	NaX               1.105e-03   1.105e-03   2.302e-02    -0.061
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	Br                1.930e-02   1.930e-02
-	Cl                4.701e-03   4.701e-03
-	K                 2.352e-02   2.352e-02
-	Na                4.779e-04   4.779e-04
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   7.065      Charge balance
-                                       pe  =  13.504      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,   1°C)  = 1827
-                          Density (g/cm³)  =   1.00182
-                               Volume (L)  =   1.00082
-                        Viscosity (mPa s)  =   1.75106
-                        Activity of water  =   0.999
-                 Ionic strength (mol/kgw)  =   2.400e-02
-                       Mass of water (kg)  =   1.000e+00
-                 Total alkalinity (eq/kg)  =  -8.088e-08
-                         Temperature (°C)  =   0.60
-                           Pressure (atm)  =  1.00
-                  Electrical balance (eq)  =   8.089e-08
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
-                               Iterations  =   3
-                                  Total H  = 1.110124e+02
-                                  Total O  = 5.550622e+01
-
-----------------------------Distribution of species----------------------------
-
-                                               Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
-
-   H+              9.721e-08   8.616e-08    -7.012    -7.065    -0.052      0.00
-   OH-             1.646e-08   1.418e-08    -7.784    -7.848    -0.065     -5.96
-   H2O             5.551e+01   9.992e-01     1.744    -0.000     0.000     18.02
-Br            1.930e-02
-   Br-             1.930e-02   1.657e-02    -1.714    -1.781    -0.066     22.58
-Cl            4.701e-03
-   Cl-             4.701e-03   4.058e-03    -2.328    -2.392    -0.064     16.61
-   HCl             1.369e-10   1.401e-10    -9.864    -9.853     0.010     (0)  
-H(0)          0.000e+00
-   H2              0.000e+00   0.000e+00   -44.176   -44.173     0.002     28.64
-K             2.352e-02
-   K+              2.352e-02   2.028e-02    -1.629    -1.693    -0.064      7.88
-Na            4.779e-04
-   Na+             4.779e-04   4.151e-04    -3.321    -3.382    -0.061     -3.26
-O(0)          4.898e-13
-   O2              2.449e-13   2.462e-13   -12.611   -12.609     0.002     27.59
-
-------------------------------Saturation indices-------------------------------
-
-  Phase               SI** log IAP   log K(273 K,   1 atm)
-
-  H2(g)           -41.16    -44.17   -3.01  H2
-  H2O(g)           -2.19     -0.00    2.19  H2O
-  Halite           -7.32     -5.77    1.55  NaCl
-  O2(g)            -9.94    -12.61   -2.67  O2
-  Sylvite          -4.85     -4.08    0.77  KCl
-
-**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
-  For ideal gases, phi = 1.
-
-  3.2377e-01   1.0903e-09 
-Using mix 11.	
-Using exchange 11.	Exchange assemblage after simulation 2.
-
-Mixture 11.	
-
-	  2.213e-01 Solution 10	Solution after simulation 2.                           
-	  5.574e-01 Solution 11	Solution after simulation 2.                           
-	  2.213e-01 Solution 12	Solution after simulation 2.                           
-
------------------------------Exchange composition------------------------------
-
-X                4.800e-02 mol
-
-	                               Equiv-    Equivalent      Log 
-	Species             Moles      alents      Fraction     Gamma
-
-	KX                4.744e-02   4.744e-02   9.883e-01     0.000
-	NaX               5.610e-04   5.610e-04   1.169e-02    -0.061
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	Br                2.033e-02   2.033e-02
-	Cl                3.668e-03   3.668e-03
-	K                 2.376e-02   2.376e-02
-	Na                2.423e-04   2.423e-04
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   7.051      Charge balance
-                                       pe  =  13.530      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,   0°C)  = 1816
-                          Density (g/cm³)  =   1.00184
-                               Volume (L)  =   1.00084
-                        Viscosity (mPa s)  =   1.76793
-                        Activity of water  =   0.999
-                 Ionic strength (mol/kgw)  =   2.400e-02
-                       Mass of water (kg)  =   1.000e+00
-                 Total alkalinity (eq/kg)  =  -8.497e-08
-                         Temperature (°C)  =   0.32
-                           Pressure (atm)  =  1.00
-                  Electrical balance (eq)  =   8.497e-08
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
-                               Iterations  =   3
-                                  Total H  = 1.110124e+02
-                                  Total O  = 5.550622e+01
-
-----------------------------Distribution of species----------------------------
-
-                                               Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
-
-   H+              1.004e-07   8.896e-08    -6.998    -7.051    -0.052      0.00
-   OH-             1.551e-08   1.336e-08    -7.809    -7.874    -0.065     -6.00
-   H2O             5.551e+01   9.992e-01     1.744    -0.000     0.000     18.02
-Br            2.033e-02
-   Br-             2.033e-02   1.746e-02    -1.692    -1.758    -0.066     22.54
-Cl            3.668e-03
-   Cl-             3.668e-03   3.166e-03    -2.436    -2.500    -0.064     16.57
-   HCl             1.105e-10   1.131e-10    -9.957    -9.947     0.010     (0)  
-H(0)          0.000e+00
-   H2              0.000e+00   0.000e+00   -44.198   -44.196     0.002     28.64
-K             2.376e-02
-   K+              2.376e-02   2.049e-02    -1.624    -1.689    -0.064      7.86
-Na            2.423e-04
-   Na+             2.423e-04   2.104e-04    -3.616    -3.677    -0.061     -3.30
-O(0)          4.239e-13
-   O2              2.120e-13   2.131e-13   -12.674   -12.671     0.002     27.54
-
-------------------------------Saturation indices-------------------------------
-
-  Phase               SI** log IAP   log K(273 K,   1 atm)
-
-  H2(g)           -41.18    -44.20   -3.01  H2
-  H2O(g)           -2.20     -0.00    2.20  H2O
-  Halite           -7.72     -6.18    1.55  NaCl
-  O2(g)           -10.01    -12.67   -2.66  O2
-  Sylvite          -4.95     -4.19    0.77  KCl
-
-**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
-  For ideal gases, phi = 1.
-
-  1.6551e-01   1.0848e-09 
-Using mix 12.	
-Using exchange 12.	Exchange assemblage after simulation 2.
-
-Mixture 12.	
-
-	  2.213e-01 Solution 11	Solution after simulation 2.                           
-	  5.574e-01 Solution 12	Solution after simulation 2.                           
-	  2.213e-01 Solution 13	Solution after simulation 2.                           
-
------------------------------Exchange composition------------------------------
-
-X                4.800e-02 mol
-
-	                               Equiv-    Equivalent      Log 
-	Species             Moles      alents      Fraction     Gamma
-
-	KX                4.773e-02   4.773e-02   9.944e-01     0.000
-	NaX               2.705e-04   2.705e-04   5.636e-03    -0.061
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	Br                2.118e-02   2.118e-02
-	Cl                2.817e-03   2.817e-03
-	K                 2.388e-02   2.388e-02
-	Na                1.167e-04   1.167e-04
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   7.039      Charge balance
-                                       pe  =  13.544      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,   0°C)  = 1809
-                          Density (g/cm³)  =   1.00187
-                               Volume (L)  =   1.00086
-                        Viscosity (mPa s)  =   1.77752
-                        Activity of water  =   0.999
-                 Ionic strength (mol/kgw)  =   2.400e-02
-                       Mass of water (kg)  =   1.000e+00
-                 Total alkalinity (eq/kg)  =  -8.833e-08
-                         Temperature (°C)  =   0.17
-                           Pressure (atm)  =  1.00
-                  Electrical balance (eq)  =   8.833e-08
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
-                               Iterations  =   3
-                                  Total H  = 1.110124e+02
-                                  Total O  = 5.550622e+01
-
-----------------------------Distribution of species----------------------------
-
-                                               Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
-
-   H+              1.031e-07   9.139e-08    -6.987    -7.039    -0.052      0.00
-   OH-             1.486e-08   1.280e-08    -7.828    -7.893    -0.065     -6.03
-   H2O             5.551e+01   9.992e-01     1.744    -0.000     0.000     18.02
-Br            2.118e-02
-   Br-             2.118e-02   1.819e-02    -1.674    -1.740    -0.066     22.51
-Cl            2.817e-03
-   Cl-             2.817e-03   2.431e-03    -2.550    -2.614    -0.064     16.55
-   HCl             8.723e-11   8.930e-11   -10.059   -10.049     0.010     (0)  
-H(0)          0.000e+00
-   H2              0.000e+00   0.000e+00   -44.202   -44.200     0.002     28.65
-K             2.388e-02
-   K+              2.388e-02   2.060e-02    -1.622    -1.686    -0.064      7.85
-Na            1.167e-04
-   Na+             1.167e-04   1.014e-04    -3.933    -3.994    -0.061     -3.32
-O(0)          3.758e-13
-   O2              1.879e-13   1.889e-13   -12.726   -12.724     0.002     27.52
-
-------------------------------Saturation indices-------------------------------
-
-  Phase               SI** log IAP   log K(273 K,   1 atm)
-
-  H2(g)           -41.19    -44.20   -3.01  H2
-  H2O(g)           -2.21     -0.00    2.20  H2O
-  Halite           -8.16     -6.61    1.55  NaCl
-  O2(g)           -10.06    -12.72   -2.66  O2
-  Sylvite          -5.07     -4.30    0.76  KCl
-
-**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
-  For ideal gases, phi = 1.
-
-  8.0802e-02   1.0819e-09 
-Using mix 13.	
-Using exchange 13.	Exchange assemblage after simulation 2.
-
-Mixture 13.	
-
-	  2.213e-01 Solution 12	Solution after simulation 2.                           
-	  5.574e-01 Solution 13	Solution after simulation 2.                           
-	  2.213e-01 Solution 14	Solution after simulation 2.                           
-
------------------------------Exchange composition------------------------------
-
-X                4.800e-02 mol
-
-	                               Equiv-    Equivalent      Log 
-	Species             Moles      alents      Fraction     Gamma
-
-	KX                4.788e-02   4.788e-02   9.974e-01     0.000
-	NaX               1.241e-04   1.241e-04   2.585e-03    -0.061
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	Br                2.187e-02   2.187e-02
-	Cl                2.129e-03   2.129e-03
-	K                 2.395e-02   2.395e-02
-	Na                5.352e-05   5.352e-05
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   7.030      Charge balance
-                                       pe  =  13.541      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,   0°C)  = 1806
-                          Density (g/cm³)  =   1.00189
-                               Volume (L)  =   1.00087
-                        Viscosity (mPa s)  =   1.78267
-                        Activity of water  =   0.999
-                 Ionic strength (mol/kgw)  =   2.400e-02
-                       Mass of water (kg)  =   1.000e+00
-                 Total alkalinity (eq/kg)  =  -9.104e-08
-                         Temperature (°C)  =   0.08
-                           Pressure (atm)  =  1.00
-                  Electrical balance (eq)  =   9.104e-08
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
-                               Iterations  =   3
-                                  Total H  = 1.110124e+02
-                                  Total O  = 5.550622e+01
-
-----------------------------Distribution of species----------------------------
-
-                                               Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
-
-   H+              1.054e-07   9.342e-08    -6.977    -7.030    -0.052      0.00
-   OH-             1.442e-08   1.242e-08    -7.841    -7.906    -0.065     -6.04
-   H2O             5.551e+01   9.992e-01     1.744    -0.000     0.000     18.02
-Br            2.187e-02
-   Br-             2.187e-02   1.878e-02    -1.660    -1.726    -0.066     22.50
-Cl            2.129e-03
-   Cl-             2.129e-03   1.838e-03    -2.672    -2.736    -0.064     16.54
-   HCl             6.743e-11   6.903e-11   -10.171   -10.161     0.010     (0)  
-H(0)          0.000e+00
-   H2              0.000e+00   0.000e+00   -44.176   -44.173     0.002     28.65
-K             2.395e-02
-   K+              2.395e-02   2.065e-02    -1.621    -1.685    -0.064      7.84
-Na            5.352e-05
-   Na+             5.352e-05   4.649e-05    -4.272    -4.333    -0.061     -3.33
-O(0)          3.084e-13
-   O2              1.542e-13   1.551e-13   -12.812   -12.809     0.002     27.50
-
-------------------------------Saturation indices-------------------------------
-
-  Phase               SI** log IAP   log K(273 K,   1 atm)
-
-  H2(g)           -41.16    -44.17   -3.01  H2
-  H2O(g)           -2.21     -0.00    2.21  H2O
-  Halite           -8.62     -7.07    1.55  NaCl
-  O2(g)           -10.15    -12.81   -2.66  O2
-  Sylvite          -5.19     -4.42    0.76  KCl
-
-**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
-  For ideal gases, phi = 1.
-
-  3.7685e-02   1.0804e-09 
-Using mix 14.	
-Using exchange 14.	Exchange assemblage after simulation 2.
-
-Mixture 14.	
-
-	  2.213e-01 Solution 13	Solution after simulation 2.                           
-	  5.574e-01 Solution 14	Solution after simulation 2.                           
-	  2.213e-01 Solution 15	Solution after simulation 2.                           
-
------------------------------Exchange composition------------------------------
-
-X                4.800e-02 mol
-
-	                               Equiv-    Equivalent      Log 
-	Species             Moles      alents      Fraction     Gamma
-
-	KX                4.795e-02   4.795e-02   9.989e-01     0.000
-	NaX               5.415e-05   5.415e-05   1.128e-03    -0.061
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	Br                2.242e-02   2.242e-02
-	Cl                1.583e-03   1.583e-03
-	K                 2.398e-02   2.398e-02
-	Na                2.335e-05   2.335e-05
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   7.022      Charge balance
-                                       pe  =  13.534      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,   0°C)  = 1805
-                          Density (g/cm³)  =   1.00191
-                               Volume (L)  =   1.00088
-                        Viscosity (mPa s)  =   1.78529
-                        Activity of water  =   0.999
-                 Ionic strength (mol/kgw)  =   2.400e-02
-                       Mass of water (kg)  =   1.000e+00
-                 Total alkalinity (eq/kg)  =  -9.320e-08
-                         Temperature (°C)  =   0.04
-                           Pressure (atm)  =  1.00
-                  Electrical balance (eq)  =   9.320e-08
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
-                               Iterations  =   3
-                                  Total H  = 1.110124e+02
-                                  Total O  = 5.550622e+01
-
-----------------------------Distribution of species----------------------------
-
-                                               Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
-
-   H+              1.073e-07   9.507e-08    -6.970    -7.022    -0.052      0.00
-   OH-             1.411e-08   1.215e-08    -7.851    -7.915    -0.065     -6.04
-   H2O             5.551e+01   9.992e-01     1.744    -0.000     0.000     18.02
-Br            2.242e-02
-   Br-             2.242e-02   1.925e-02    -1.649    -1.715    -0.066     22.49
-Cl            1.583e-03
-   Cl-             1.583e-03   1.366e-03    -2.801    -2.864    -0.064     16.54
-   HCl             5.104e-11   5.225e-11   -10.292   -10.282     0.010     (0)  
-H(0)          0.000e+00
-   H2              0.000e+00   0.000e+00   -44.147   -44.145     0.002     28.65
-K             2.398e-02
-   K+              2.398e-02   2.068e-02    -1.620    -1.685    -0.064      7.84
-Na            2.335e-05
-   Na+             2.335e-05   2.029e-05    -4.632    -4.693    -0.061     -3.33
-O(0)          2.600e-13
-   O2              1.300e-13   1.307e-13   -12.886   -12.884     0.002     27.49
-
-------------------------------Saturation indices-------------------------------
-
-  Phase               SI** log IAP   log K(273 K,   1 atm)
-
-  H2(g)           -41.13    -44.14   -3.01  H2
-  H2O(g)           -2.21     -0.00    2.21  H2O
-  Halite           -9.11     -7.56    1.55  NaCl
-  O2(g)           -10.22    -12.88   -2.66  O2
-  Sylvite          -5.31     -4.55    0.76  KCl
-
-**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
-  For ideal gases, phi = 1.
-
-  1.6798e-02   1.0797e-09 
-Using mix 15.	
-Using exchange 15.	Exchange assemblage after simulation 2.
-
-Mixture 15.	
-
-	  2.213e-01 Solution 14	Solution after simulation 2.                           
-	  5.574e-01 Solution 15	Solution after simulation 2.                           
-	  2.213e-01 Solution 16	Solution after simulation 2.                           
-
------------------------------Exchange composition------------------------------
-
-X                4.800e-02 mol
-
-	                               Equiv-    Equivalent      Log 
-	Species             Moles      alents      Fraction     Gamma
-
-	KX                4.798e-02   4.798e-02   9.995e-01     0.000
-	NaX               2.251e-05   2.251e-05   4.690e-04    -0.061
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	Br                2.284e-02   2.284e-02
-	Cl                1.158e-03   1.158e-03
-	K                 2.399e-02   2.399e-02
-	Na                9.707e-06   9.707e-06
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   7.016      Charge balance
-                                       pe  =  13.532      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,   0°C)  = 1804
-                          Density (g/cm³)  =   1.00192
-                               Volume (L)  =   1.00088
-                        Viscosity (mPa s)  =   1.78655
-                        Activity of water  =   0.999
-                 Ionic strength (mol/kgw)  =   2.400e-02
-                       Mass of water (kg)  =   1.000e+00
-                 Total alkalinity (eq/kg)  =  -9.488e-08
-                         Temperature (°C)  =   0.02
-                           Pressure (atm)  =  1.00
-                  Electrical balance (eq)  =   9.488e-08
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
-                               Iterations  =   3
-                                  Total H  = 1.110124e+02
-                                  Total O  = 5.550622e+01
-
-----------------------------Distribution of species----------------------------
-
-                                               Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
-
-   H+              1.087e-07   9.638e-08    -6.964    -7.016    -0.052      0.00
-   OH-             1.389e-08   1.197e-08    -7.857    -7.922    -0.065     -6.05
-   H2O             5.551e+01   9.992e-01     1.744    -0.000     0.000     18.02
-Br            2.284e-02
-   Br-             2.284e-02   1.962e-02    -1.641    -1.707    -0.066     22.49
-Cl            1.158e-03
-   Cl-             1.158e-03   9.995e-04    -2.936    -3.000    -0.064     16.54
-   HCl             3.785e-11   3.875e-11   -10.422   -10.412     0.010     (0)  
-H(0)          0.000e+00
-   H2              0.000e+00   0.000e+00   -44.131   -44.129     0.002     28.65
-K             2.399e-02
-   K+              2.399e-02   2.069e-02    -1.620    -1.684    -0.064      7.84
-Na            9.707e-06
-   Na+             9.707e-06   8.433e-06    -5.013    -5.074    -0.061     -3.34
-O(0)          2.376e-13
-   O2              1.188e-13   1.195e-13   -12.925   -12.923     0.002     27.49
-
-------------------------------Saturation indices-------------------------------
-
-  Phase               SI** log IAP   log K(273 K,   1 atm)
-
-  H2(g)           -41.12    -44.13   -3.01  H2
-  H2O(g)           -2.21     -0.00    2.21  H2O
-  Halite           -9.62     -8.07    1.55  NaCl
-  O2(g)           -10.26    -12.92   -2.66  O2
-  Sylvite          -5.45     -4.68    0.76  KCl
-
-**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
-  For ideal gases, phi = 1.
-
-  7.1587e-03   1.0793e-09 
-Using mix 16.	
-Using exchange 16.	Exchange assemblage after simulation 2.
-
-Mixture 16.	
-
-	  2.213e-01 Solution 15	Solution after simulation 2.                           
-	  5.574e-01 Solution 16	Solution after simulation 2.                           
-	  2.213e-01 Solution 17	Solution after simulation 2.                           
-
------------------------------Exchange composition------------------------------
-
-X                4.800e-02 mol
-
-	                               Equiv-    Equivalent      Log 
-	Species             Moles      alents      Fraction     Gamma
-
-	KX                4.799e-02   4.799e-02   9.998e-01     0.000
-	NaX               8.920e-06   8.920e-06   1.858e-04    -0.061
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	Br                2.317e-02   2.317e-02
-	Cl                8.331e-04   8.331e-04
-	K                 2.400e-02   2.400e-02
-	Na                3.846e-06   3.846e-06
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   7.012      Charge balance
-                                       pe  =  13.517      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,   0°C)  = 1804
-                          Density (g/cm³)  =   1.00193
-                               Volume (L)  =   1.00088
-                        Viscosity (mPa s)  =   1.78712
-                        Activity of water  =   0.999
-                 Ionic strength (mol/kgw)  =   2.400e-02
-                       Mass of water (kg)  =   1.000e+00
-                 Total alkalinity (eq/kg)  =  -9.616e-08
-                         Temperature (°C)  =   0.01
-                           Pressure (atm)  =  1.00
-                  Electrical balance (eq)  =   9.616e-08
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
-                               Iterations  =   3
-                                  Total H  = 1.110124e+02
-                                  Total O  = 5.550622e+01
-
-----------------------------Distribution of species----------------------------
-
-                                               Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
-
-   H+              1.099e-07   9.739e-08    -6.959    -7.012    -0.052      0.00
-   OH-             1.373e-08   1.183e-08    -7.862    -7.927    -0.065     -6.05
-   H2O             5.551e+01   9.992e-01     1.744    -0.000     0.000     18.02
-Br            2.317e-02
-   Br-             2.317e-02   1.990e-02    -1.635    -1.701    -0.066     22.49
-Cl            8.331e-04
-   Cl-             8.331e-04   7.191e-04    -3.079    -3.143    -0.064     16.53
-   HCl             2.752e-11   2.818e-11   -10.560   -10.550     0.010     (0)  
-H(0)          0.000e+00
-   H2              0.000e+00   0.000e+00   -44.091   -44.088     0.002     28.65
-K             2.400e-02
-   K+              2.400e-02   2.069e-02    -1.620    -1.684    -0.064      7.84
-Na            3.846e-06
-   Na+             3.846e-06   3.341e-06    -5.415    -5.476    -0.061     -3.34
-O(0)          1.952e-13
-   O2              9.760e-14   9.814e-14   -13.011   -13.008     0.002     27.49
-
-------------------------------Saturation indices-------------------------------
-
-  Phase               SI** log IAP   log K(273 K,   1 atm)
-
-  H2(g)           -41.08    -44.09   -3.01  H2
-  H2O(g)           -2.21     -0.00    2.21  H2O
-  Halite          -10.17     -8.62    1.55  NaCl
-  O2(g)           -10.35    -13.01   -2.66  O2
-  Sylvite          -5.59     -4.83    0.76  KCl
-
-**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
-  For ideal gases, phi = 1.
-
-  2.9184e-03   1.0792e-09 
-Using mix 17.	
-Using exchange 17.	Exchange assemblage after simulation 2.
-
-Mixture 17.	
-
-	  2.213e-01 Solution 16	Solution after simulation 2.                           
-	  5.574e-01 Solution 17	Solution after simulation 2.                           
-	  2.213e-01 Solution 18	Solution after simulation 2.                           
-
------------------------------Exchange composition------------------------------
-
-X                4.800e-02 mol
-
-	                               Equiv-    Equivalent      Log 
-	Species             Moles      alents      Fraction     Gamma
-
-	KX                4.800e-02   4.800e-02   9.999e-01     0.000
-	NaX               3.371e-06   3.371e-06   7.023e-05    -0.061
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	Br                2.341e-02   2.341e-02
-	Cl                5.894e-04   5.894e-04
-	K                 2.400e-02   2.400e-02
-	Na                1.454e-06   1.454e-06
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   7.008      Charge balance
-                                       pe  =  13.506      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,   0°C)  = 1804
-                          Density (g/cm³)  =   1.00194
-                               Volume (L)  =   1.00088
-                        Viscosity (mPa s)  =   1.78736
-                        Activity of water  =   0.999
-                 Ionic strength (mol/kgw)  =   2.400e-02
-                       Mass of water (kg)  =   1.000e+00
-                 Total alkalinity (eq/kg)  =  -9.712e-08
-                         Temperature (°C)  =   0.00
-                           Pressure (atm)  =  1.00
-                  Electrical balance (eq)  =   9.712e-08
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
-                               Iterations  =   3
-                                  Total H  = 1.110124e+02
-                                  Total O  = 5.550622e+01
-
-----------------------------Distribution of species----------------------------
-
-                                               Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
-
-   H+              1.107e-07   9.815e-08    -6.956    -7.008    -0.052      0.00
-   OH-             1.362e-08   1.173e-08    -7.866    -7.931    -0.065     -6.05
-   H2O             5.551e+01   9.992e-01     1.744    -0.000     0.000     18.02
-Br            2.341e-02
-   Br-             2.341e-02   2.011e-02    -1.631    -1.697    -0.066     22.49
-Cl            5.894e-04
-   Cl-             5.894e-04   5.088e-04    -3.230    -3.293    -0.064     16.53
-   HCl             1.962e-11   2.009e-11   -10.707   -10.697     0.010     (0)  
-H(0)          0.000e+00
-   H2              0.000e+00   0.000e+00   -44.063   -44.061     0.002     28.65
-K             2.400e-02
-   K+              2.400e-02   2.070e-02    -1.620    -1.684    -0.064      7.84
-Na            1.454e-06
-   Na+             1.454e-06   1.263e-06    -5.838    -5.899    -0.061     -3.34
-O(0)          1.716e-13
-   O2              8.580e-14   8.627e-14   -13.067   -13.064     0.002     27.49
-
-------------------------------Saturation indices-------------------------------
-
-  Phase               SI** log IAP   log K(273 K,   1 atm)
-
-  H2(g)           -41.05    -44.06   -3.01  H2
-  H2O(g)           -2.21     -0.00    2.21  H2O
-  Halite          -10.74     -9.19    1.55  NaCl
-  O2(g)           -10.41    -13.06   -2.66  O2
-  Sylvite          -5.74     -4.98    0.76  KCl
-
-**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
-  For ideal gases, phi = 1.
-
-  1.1387e-03   1.0791e-09 
-Using mix 18.	
-Using exchange 18.	Exchange assemblage after simulation 2.
-
-Mixture 18.	
-
-	  2.213e-01 Solution 17	Solution after simulation 2.                           
-	  5.574e-01 Solution 18	Solution after simulation 2.                           
-	  2.213e-01 Solution 19	Solution after simulation 2.                           
+	  2.077e-01 Solution 7	Solution after simulation 2.                           
+	  5.846e-01 Solution 8	Solution after simulation 2.                           
+	  2.077e-01 Solution 9	Solution after simulation 2.                           
 
 -----------------------------Exchange composition------------------------------
 
@@ -4086,622 +1697,34 @@ X                4.800e-02 mol
 	Species             Moles      alents      Fraction     Gamma
 
 	KX                4.800e-02   4.800e-02   1.000e+00     0.000
-	NaX               1.216e-06   1.216e-06   2.534e-05    -0.061
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	Br                2.359e-02   2.359e-02
-	Cl                4.100e-04   4.100e-04
-	K                 2.400e-02   2.400e-02
-	Na                5.244e-07   5.244e-07
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   7.006      Charge balance
-                                       pe  =  13.488      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,   0°C)  = 1804
-                          Density (g/cm³)  =   1.00195
-                               Volume (L)  =   1.00089
-                        Viscosity (mPa s)  =   1.78746
-                        Activity of water  =   0.999
-                 Ionic strength (mol/kgw)  =   2.400e-02
-                       Mass of water (kg)  =   1.000e+00
-                 Total alkalinity (eq/kg)  =  -9.783e-08
-                         Temperature (°C)  =   0.00
-                           Pressure (atm)  =  1.00
-                  Electrical balance (eq)  =   9.783e-08
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
-                               Iterations  =   3
-                                  Total H  = 1.110124e+02
-                                  Total O  = 5.550622e+01
-
-----------------------------Distribution of species----------------------------
-
-                                               Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
-
-   H+              1.114e-07   9.871e-08    -6.953    -7.006    -0.052      0.00
-   OH-             1.354e-08   1.166e-08    -7.868    -7.933    -0.065     -6.05
-   H2O             5.551e+01   9.992e-01     1.744    -0.000     0.000     18.02
-Br            2.359e-02
-   Br-             2.359e-02   2.026e-02    -1.627    -1.693    -0.066     22.49
-Cl            4.100e-04
-   Cl-             4.100e-04   3.539e-04    -3.387    -3.451    -0.064     16.53
-   HCl             1.373e-11   1.405e-11   -10.862   -10.852     0.010     (0)  
-H(0)          0.000e+00
-   H2              0.000e+00   0.000e+00   -44.022   -44.020     0.002     28.65
-K             2.400e-02
-   K+              2.400e-02   2.070e-02    -1.620    -1.684    -0.064      7.84
-Na            5.244e-07
-   Na+             5.244e-07   4.555e-07    -6.280    -6.341    -0.061     -3.34
-O(0)          1.415e-13
-   O2              7.077e-14   7.116e-14   -13.150   -13.148     0.002     27.49
-
-------------------------------Saturation indices-------------------------------
-
-  Phase               SI** log IAP   log K(273 K,   1 atm)
-
-  H2(g)           -41.01    -44.02   -3.01  H2
-  H2O(g)           -2.21     -0.00    2.21  H2O
-  Halite          -11.34     -9.79    1.55  NaCl
-  O2(g)           -10.49    -13.15   -2.66  O2
-  Sylvite          -5.90     -5.14    0.76  KCl
-
-**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
-  For ideal gases, phi = 1.
-
-  4.2546e-04   1.0791e-09 
-Using mix 19.	
-Using exchange 19.	Exchange assemblage after simulation 2.
-
-Mixture 19.	
-
-	  2.213e-01 Solution 18	Solution after simulation 2.                           
-	  5.574e-01 Solution 19	Solution after simulation 2.                           
-	  2.213e-01 Solution 20	Solution after simulation 2.                           
-
------------------------------Exchange composition------------------------------
-
-X                4.800e-02 mol
-
-	                               Equiv-    Equivalent      Log 
-	Species             Moles      alents      Fraction     Gamma
-
-	KX                4.800e-02   4.800e-02   1.000e+00     0.000
-	NaX               4.191e-07   4.191e-07   8.731e-06    -0.061
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	Br                2.372e-02   2.372e-02
-	Cl                2.804e-04   2.804e-04
-	K                 2.400e-02   2.400e-02
-	Na                1.807e-07   1.807e-07
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   7.004      Charge balance
-                                       pe  =  13.473      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,   0°C)  = 1804
-                          Density (g/cm³)  =   1.00196
-                               Volume (L)  =   1.00089
-                        Viscosity (mPa s)  =   1.78749
-                        Activity of water  =   0.999
-                 Ionic strength (mol/kgw)  =   2.400e-02
-                       Mass of water (kg)  =   1.000e+00
-                 Total alkalinity (eq/kg)  =  -9.834e-08
-                         Temperature (°C)  =   0.00
-                           Pressure (atm)  =  1.00
-                  Electrical balance (eq)  =   9.834e-08
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
-                               Iterations  =   3
-                                  Total H  = 1.110124e+02
-                                  Total O  = 5.550622e+01
-
-----------------------------Distribution of species----------------------------
-
-                                               Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
-
-   H+              1.118e-07   9.912e-08    -6.952    -7.004    -0.052      0.00
-   OH-             1.348e-08   1.162e-08    -7.870    -7.935    -0.065     -6.05
-   H2O             5.551e+01   9.992e-01     1.744    -0.000     0.000     18.02
-Br            2.372e-02
-   Br-             2.372e-02   2.037e-02    -1.625    -1.691    -0.066     22.49
-Cl            2.804e-04
-   Cl-             2.804e-04   2.420e-04    -3.552    -3.616    -0.064     16.53
-   HCl             9.426e-12   9.650e-12   -11.026   -11.015     0.010     (0)  
-H(0)          0.000e+00
-   H2              0.000e+00   0.000e+00   -43.987   -43.985     0.002     28.65
-K             2.400e-02
-   K+              2.400e-02   2.070e-02    -1.620    -1.684    -0.064      7.84
-Na            1.807e-07
-   Na+             1.807e-07   1.570e-07    -6.743    -6.804    -0.061     -3.34
-O(0)          1.206e-13
-   O2              6.030e-14   6.064e-14   -13.220   -13.217     0.002     27.49
-
-------------------------------Saturation indices-------------------------------
-
-  Phase               SI** log IAP   log K(273 K,   1 atm)
-
-  H2(g)           -40.97    -43.98   -3.01  H2
-  H2O(g)           -2.21     -0.00    2.21  H2O
-  Halite          -11.97    -10.42    1.55  NaCl
-  O2(g)           -10.56    -13.22   -2.66  O2
-  Sylvite          -6.06     -5.30    0.76  KCl
-
-**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
-  For ideal gases, phi = 1.
-
-  1.5231e-04   1.0791e-09 
-Using mix 20.	
-Using exchange 20.	Exchange assemblage after simulation 2.
-
-Mixture 20.	
-
-	  2.213e-01 Solution 19	Solution after simulation 2.                           
-	  5.574e-01 Solution 20	Solution after simulation 2.                           
-	  2.213e-01 Solution 21	Solution after simulation 2.                           
-
------------------------------Exchange composition------------------------------
-
-X                4.800e-02 mol
-
-	                               Equiv-    Equivalent      Log 
-	Species             Moles      alents      Fraction     Gamma
-
-	KX                4.800e-02   4.800e-02   1.000e+00     0.000
-	NaX               1.381e-07   1.381e-07   2.876e-06    -0.061
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	Br                2.381e-02   2.381e-02
-	Cl                1.884e-04   1.884e-04
-	K                 2.400e-02   2.400e-02
-	Na                5.953e-08   5.953e-08
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   7.003      Charge balance
-                                       pe  =  13.444      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,   0°C)  = 1804
-                          Density (g/cm³)  =   1.00196
-                               Volume (L)  =   1.00089
-                        Viscosity (mPa s)  =   1.78750
-                        Activity of water  =   0.999
-                 Ionic strength (mol/kgw)  =   2.400e-02
-                       Mass of water (kg)  =   1.000e+00
-                 Total alkalinity (eq/kg)  =  -9.870e-08
-                         Temperature (°C)  =   0.00
-                           Pressure (atm)  =  1.00
-                  Electrical balance (eq)  =   9.870e-08
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
-                               Iterations  =   3
-                                  Total H  = 1.110124e+02
-                                  Total O  = 5.550622e+01
-
-----------------------------Distribution of species----------------------------
-
-                                               Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
-
-   H+              1.121e-07   9.941e-08    -6.950    -7.003    -0.052      0.00
-   OH-             1.344e-08   1.158e-08    -7.872    -7.936    -0.065     -6.05
-   H2O             5.551e+01   9.992e-01     1.744    -0.000     0.000     18.02
-Br            2.381e-02
-   Br-             2.381e-02   2.045e-02    -1.623    -1.689    -0.066     22.49
-Cl            1.884e-04
-   Cl-             1.884e-04   1.626e-04    -3.725    -3.789    -0.064     16.53
-   HCl             6.354e-12   6.505e-12   -11.197   -11.187     0.010     (0)  
-H(0)          0.000e+00
-   H2              0.000e+00   0.000e+00   -43.928   -43.925     0.002     28.65
-K             2.400e-02
-   K+              2.400e-02   2.070e-02    -1.620    -1.684    -0.064      7.84
-Na            5.953e-08
-   Na+             5.953e-08   5.172e-08    -7.225    -7.286    -0.061     -3.34
-O(0)          9.158e-14
-   O2              4.579e-14   4.604e-14   -13.339   -13.337     0.002     27.49
-
-------------------------------Saturation indices-------------------------------
-
-  Phase               SI** log IAP   log K(273 K,   1 atm)
-
-  H2(g)           -40.91    -43.93   -3.01  H2
-  H2O(g)           -2.21     -0.00    2.21  H2O
-  Halite          -12.62    -11.08    1.55  NaCl
-  O2(g)           -10.68    -13.34   -2.66  O2
-  Sylvite          -6.24     -5.47    0.76  KCl
-
-**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
-  For ideal gases, phi = 1.
-
-  5.2272e-05   1.0791e-09 
-Using mix 21.	
-Using exchange 21.	Exchange assemblage after simulation 2.
-
-Mixture 21.	
-
-	  2.213e-01 Solution 20	Solution after simulation 2.                           
-	  5.574e-01 Solution 21	Solution after simulation 2.                           
-	  2.213e-01 Solution 22	Solution after simulation 2.                           
-
------------------------------Exchange composition------------------------------
-
-X                4.800e-02 mol
-
-	                               Equiv-    Equivalent      Log 
-	Species             Moles      alents      Fraction     Gamma
-
-	KX                4.800e-02   4.800e-02   1.000e+00     0.000
-	NaX               4.351e-08   4.351e-08   9.065e-07    -0.061
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	Br                2.388e-02   2.388e-02
-	Cl                1.245e-04   1.245e-04
-	K                 2.400e-02   2.400e-02
-	Na                1.876e-08   1.876e-08
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   7.002      Charge balance
-                                       pe  =  13.436      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,   0°C)  = 1804
-                          Density (g/cm³)  =   1.00196
-                               Volume (L)  =   1.00089
-                        Viscosity (mPa s)  =   1.78750
-                        Activity of water  =   0.999
-                 Ionic strength (mol/kgw)  =   2.400e-02
-                       Mass of water (kg)  =   1.000e+00
-                 Total alkalinity (eq/kg)  =  -9.896e-08
-                         Temperature (°C)  =   0.00
-                           Pressure (atm)  =  1.00
-                  Electrical balance (eq)  =   9.896e-08
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
-                               Iterations  =   3
-                                  Total H  = 1.110124e+02
-                                  Total O  = 5.550622e+01
-
-----------------------------Distribution of species----------------------------
-
-                                               Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
-
-   H+              1.124e-07   9.961e-08    -6.949    -7.002    -0.052      0.00
-   OH-             1.341e-08   1.156e-08    -7.872    -7.937    -0.065     -6.05
-   H2O             5.551e+01   9.992e-01     1.744    -0.000     0.000     18.02
-Br            2.388e-02
-   Br-             2.388e-02   2.051e-02    -1.622    -1.688    -0.066     22.49
-Cl            1.245e-04
-   Cl-             1.245e-04   1.074e-04    -3.905    -3.969    -0.064     16.53
-   HCl             4.205e-12   4.305e-12   -11.376   -11.366     0.010     (0)  
-H(0)          0.000e+00
-   H2              0.000e+00   0.000e+00   -43.909   -43.907     0.002     28.65
-K             2.400e-02
-   K+              2.400e-02   2.070e-02    -1.620    -1.684    -0.064      7.84
-Na            1.876e-08
-   Na+             1.876e-08   1.630e-08    -7.727    -7.788    -0.061     -3.34
-O(0)          8.413e-14
-   O2              4.206e-14   4.230e-14   -13.376   -13.374     0.002     27.49
-
-------------------------------Saturation indices-------------------------------
-
-  Phase               SI** log IAP   log K(273 K,   1 atm)
-
-  H2(g)           -40.90    -43.91   -3.01  H2
-  H2O(g)           -2.21     -0.00    2.21  H2O
-  Halite          -13.30    -11.76    1.55  NaCl
-  O2(g)           -10.72    -13.37   -2.66  O2
-  Sylvite          -6.42     -5.65    0.76  KCl
-
-**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
-  For ideal gases, phi = 1.
-
-  1.7207e-05   1.0791e-09 
-Using mix 22.	
-Using exchange 22.	Exchange assemblage after simulation 2.
-
-Mixture 22.	
-
-	  2.213e-01 Solution 21	Solution after simulation 2.                           
-	  5.574e-01 Solution 22	Solution after simulation 2.                           
-	  2.213e-01 Solution 23	Solution after simulation 2.                           
-
------------------------------Exchange composition------------------------------
-
-X                4.800e-02 mol
-
-	                               Equiv-    Equivalent      Log 
-	Species             Moles      alents      Fraction     Gamma
-
-	KX                4.800e-02   4.800e-02   1.000e+00    -0.000
-	NaX               1.313e-08   1.313e-08   2.735e-07    -0.061
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	Br                2.392e-02   2.392e-02
-	Cl                8.078e-05   8.078e-05
-	K                 2.400e-02   2.400e-02
-	Na                5.660e-09   5.660e-09
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   7.001      Charge balance
-                                       pe  =  13.429      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,   0°C)  = 1804
-                          Density (g/cm³)  =   1.00196
-                               Volume (L)  =   1.00089
-                        Viscosity (mPa s)  =   1.78750
-                        Activity of water  =   0.999
-                 Ionic strength (mol/kgw)  =   2.400e-02
-                       Mass of water (kg)  =   1.000e+00
-                 Total alkalinity (eq/kg)  =  -9.913e-08
-                         Temperature (°C)  =   0.00
-                           Pressure (atm)  =  1.00
-                  Electrical balance (eq)  =   9.913e-08
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
-                               Iterations  =   3
-                                  Total H  = 1.110124e+02
-                                  Total O  = 5.550622e+01
-
-----------------------------Distribution of species----------------------------
-
-                                               Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
-
-   H+              1.125e-07   9.975e-08    -6.949    -7.001    -0.052      0.00
-   OH-             1.340e-08   1.154e-08    -7.873    -7.938    -0.065     -6.05
-   H2O             5.551e+01   9.992e-01     1.744    -0.000     0.000     18.02
-Br            2.392e-02
-   Br-             2.392e-02   2.054e-02    -1.621    -1.687    -0.066     22.49
-Cl            8.078e-05
-   Cl-             8.078e-05   6.973e-05    -4.093    -4.157    -0.064     16.53
-   HCl             2.733e-12   2.798e-12   -11.563   -11.553     0.010     (0)  
-H(0)          0.000e+00
-   H2              0.000e+00   0.000e+00   -43.895   -43.892     0.002     28.65
-K             2.400e-02
-   K+              2.400e-02   2.070e-02    -1.620    -1.684    -0.064      7.84
-Na            5.660e-09
-   Na+             5.660e-09   4.917e-09    -8.247    -8.308    -0.061     -3.34
-O(0)          7.871e-14
-   O2              3.935e-14   3.957e-14   -13.405   -13.403     0.002     27.49
-
-------------------------------Saturation indices-------------------------------
-
-  Phase               SI** log IAP   log K(273 K,   1 atm)
-
-  H2(g)           -40.88    -43.89   -3.01  H2
-  H2O(g)           -2.21     -0.00    2.21  H2O
-  Halite          -14.01    -12.46    1.55  NaCl
-  O2(g)           -10.74    -13.40   -2.66  O2
-  Sylvite          -6.60     -5.84    0.76  KCl
-
-**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
-  For ideal gases, phi = 1.
-
-  5.4361e-06   1.0791e-09 
-Using mix 23.	
-Using exchange 23.	Exchange assemblage after simulation 2.
-
-Mixture 23.	
-
-	  2.213e-01 Solution 22	Solution after simulation 2.                           
-	  5.574e-01 Solution 23	Solution after simulation 2.                           
-	  2.213e-01 Solution 24	Solution after simulation 2.                           
-
------------------------------Exchange composition------------------------------
-
-X                4.800e-02 mol
-
-	                               Equiv-    Equivalent      Log 
-	Species             Moles      alents      Fraction     Gamma
-
-	KX                4.800e-02   4.800e-02   1.000e+00     0.000
-	NaX               3.794e-09   3.794e-09   7.904e-08    -0.061
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	Br                2.395e-02   2.395e-02
-	Cl                5.151e-05   5.151e-05
-	K                 2.400e-02   2.400e-02
-	Na                1.636e-09   1.636e-09
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   7.001      Charge balance
-                                       pe  =  13.405      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,   0°C)  = 1804
-                          Density (g/cm³)  =   1.00196
-                               Volume (L)  =   1.00089
-                        Viscosity (mPa s)  =   1.78750
-                        Activity of water  =   0.999
-                 Ionic strength (mol/kgw)  =   2.400e-02
-                       Mass of water (kg)  =   1.000e+00
-                 Total alkalinity (eq/kg)  =  -9.925e-08
-                         Temperature (°C)  =   0.00
-                           Pressure (atm)  =  1.00
-                  Electrical balance (eq)  =   9.925e-08
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
-                               Iterations  =   3
-                                  Total H  = 1.110124e+02
-                                  Total O  = 5.550622e+01
-
-----------------------------Distribution of species----------------------------
-
-                                               Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
-
-   H+              1.126e-07   9.984e-08    -6.948    -7.001    -0.052      0.00
-   OH-             1.338e-08   1.153e-08    -7.873    -7.938    -0.065     -6.05
-   H2O             5.551e+01   9.992e-01     1.744    -0.000     0.000     18.02
-Br            2.395e-02
-   Br-             2.395e-02   2.057e-02    -1.621    -1.687    -0.066     22.49
-Cl            5.151e-05
-   Cl-             5.151e-05   4.446e-05    -4.288    -4.352    -0.064     16.53
-   HCl             1.744e-12   1.786e-12   -11.758   -11.748     0.010     (0)  
-H(0)          0.000e+00
-   H2              0.000e+00   0.000e+00   -43.846   -43.844     0.002     28.65
-K             2.400e-02
-   K+              2.400e-02   2.070e-02    -1.620    -1.684    -0.064      7.84
-Na            1.636e-09
-   Na+             1.636e-09   1.421e-09    -8.786    -8.847    -0.061     -3.34
-O(0)          6.298e-14
-   O2              3.149e-14   3.167e-14   -13.502   -13.499     0.002     27.49
-
-------------------------------Saturation indices-------------------------------
-
-  Phase               SI** log IAP   log K(273 K,   1 atm)
-
-  H2(g)           -40.83    -43.84   -3.01  H2
-  H2O(g)           -2.21     -0.00    2.21  H2O
-  Halite          -14.75    -13.20    1.55  NaCl
-  O2(g)           -10.84    -13.50   -2.66  O2
-  Sylvite          -6.80     -6.04    0.76  KCl
-
-**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
-  For ideal gases, phi = 1.
-
-  1.6491e-06   1.0791e-09 
-Using mix 24.	
-Using exchange 24.	Exchange assemblage after simulation 2.
-
-Mixture 24.	
-
-	  2.213e-01 Solution 23	Solution after simulation 2.                           
-	  5.574e-01 Solution 24	Solution after simulation 2.                           
-	  2.213e-01 Solution 25	Solution after simulation 2.                           
-
------------------------------Exchange composition------------------------------
-
-X                4.800e-02 mol
-
-	                               Equiv-    Equivalent      Log 
-	Species             Moles      alents      Fraction     Gamma
-
-	KX                4.800e-02   4.800e-02   1.000e+00    -0.000
-	NaX               1.051e-09   1.051e-09   2.190e-08    -0.061
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	Br                2.397e-02   2.397e-02
-	Cl                3.228e-05   3.228e-05
-	K                 2.400e-02   2.400e-02
-	Na                4.532e-10   4.532e-10
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   7.000      Charge balance
-                                       pe  =  13.416      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,   0°C)  = 1804
-                          Density (g/cm³)  =   1.00197
-                               Volume (L)  =   1.00089
-                        Viscosity (mPa s)  =   1.78750
-                        Activity of water  =   0.999
-                 Ionic strength (mol/kgw)  =   2.400e-02
-                       Mass of water (kg)  =   1.000e+00
-                 Total alkalinity (eq/kg)  =  -9.932e-08
-                         Temperature (°C)  =   0.00
-                           Pressure (atm)  =  1.00
-                  Electrical balance (eq)  =   9.932e-08
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
-                               Iterations  =   3
-                                  Total H  = 1.110124e+02
-                                  Total O  = 5.550622e+01
-
-----------------------------Distribution of species----------------------------
-
-                                               Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
-
-   H+              1.127e-07   9.990e-08    -6.948    -7.000    -0.052      0.00
-   OH-             1.337e-08   1.152e-08    -7.874    -7.938    -0.065     -6.05
-   H2O             5.551e+01   9.992e-01     1.744    -0.000     0.000     18.02
-Br            2.397e-02
-   Br-             2.397e-02   2.059e-02    -1.620    -1.686    -0.066     22.49
-Cl            3.228e-05
-   Cl-             3.228e-05   2.786e-05    -4.491    -4.555    -0.064     16.53
-   HCl             1.094e-12   1.120e-12   -11.961   -11.951     0.010     (0)  
-H(0)          0.000e+00
-   H2              0.000e+00   0.000e+00   -43.866   -43.864     0.002     28.65
-K             2.400e-02
-   K+              2.400e-02   2.070e-02    -1.620    -1.684    -0.064      7.84
-Na            4.532e-10
-   Na+             4.532e-10   3.937e-10    -9.344    -9.405    -0.061     -3.34
-O(0)          6.910e-14
-   O2              3.455e-14   3.474e-14   -13.462   -13.459     0.002     27.49
-
-------------------------------Saturation indices-------------------------------
-
-  Phase               SI** log IAP   log K(273 K,   1 atm)
-
-  H2(g)           -40.85    -43.86   -3.01  H2
-  H2O(g)           -2.21     -0.00    2.21  H2O
-  Halite          -15.51    -13.96    1.55  NaCl
-  O2(g)           -10.80    -13.46   -2.66  O2
-  Sylvite          -7.00     -6.24    0.76  KCl
-
-**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
-  For ideal gases, phi = 1.
-
-  4.8063e-07   1.0791e-09 
-Using mix 25.	
-Using exchange 25.	Exchange assemblage after simulation 2.
-
-Mixture 25.	
-
-	  2.213e-01 Solution 24	Solution after simulation 2.                           
-	  5.574e-01 Solution 25	Solution after simulation 2.                           
-	  2.213e-01 Solution 26	Solution after simulation 2.                           
-
------------------------------Exchange composition------------------------------
-
-X                4.800e-02 mol
-
-	                               Equiv-    Equivalent      Log 
-	Species             Moles      alents      Fraction     Gamma
-
-	KX                4.800e-02   4.800e-02   1.000e+00     0.000
-	NaX               2.793e-10   2.793e-10   5.819e-09    -0.061
+	NaX               1.866e-08   1.866e-08   3.887e-07    -0.061
 
 -----------------------------Solution composition------------------------------
 
 	Elements           Molality       Moles
 
 	Br                2.398e-02   2.398e-02
-	Cl                1.988e-05   1.988e-05
+	Cl                2.266e-05   2.266e-05
 	K                 2.400e-02   2.400e-02
-	Na                1.204e-10   1.204e-10
+	Na                8.045e-09   8.045e-09
 
 ----------------------------Description of solution----------------------------
 
                                        pH  =   7.000      Charge balance
-                                       pe  =  13.376      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,   0°C)  = 1804
+                                       pe  =  13.704      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm,   0°C)  = 1805
                           Density (g/cm³)  =   1.00197
                                Volume (L)  =   1.00089
-                        Viscosity (mPa s)  =   1.78750
+                        Viscosity (mPa s)  =   1.78740
                         Activity of water  =   0.999
                  Ionic strength (mol/kgw)  =   2.400e-02
                        Mass of water (kg)  =   1.000e+00
-                 Total alkalinity (eq/kg)  =  -9.937e-08
+                 Total alkalinity (eq/kg)  =  -9.936e-08
                          Temperature (°C)  =   0.00
                            Pressure (atm)  =  1.00
-                  Electrical balance (eq)  =   9.937e-08
+                  Electrical balance (eq)  =   9.932e-08
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
-                               Iterations  =   3
+                               Iterations  =   5
                                   Total H  = 1.110124e+02
                                   Total O  = 5.550622e+01
 
@@ -4710,45 +1733,44 @@ X                4.800e-02 mol
                                                Log       Log       Log    mole V
    Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
-   H+              1.127e-07   9.994e-08    -6.948    -7.000    -0.052      0.00
+   H+              1.127e-07   9.993e-08    -6.948    -7.000    -0.052      0.00
    OH-             1.337e-08   1.152e-08    -7.874    -7.939    -0.065     -6.05
    H2O             5.551e+01   9.992e-01     1.744    -0.000     0.000     18.02
 Br            2.398e-02
-   Br-             2.398e-02   2.060e-02    -1.620    -1.686    -0.066     22.49
-Cl            1.988e-05
-   Cl-             1.988e-05   1.716e-05    -4.702    -4.766    -0.064     16.53
-   HCl             6.739e-13   6.899e-13   -12.171   -12.161     0.010     (0)  
+   Br-             2.398e-02   2.059e-02    -1.620    -1.686    -0.066     22.49
+Cl            2.266e-05
+   Cl-             2.266e-05   1.956e-05    -4.645    -4.709    -0.064     16.53
+   HCl             7.682e-13   7.865e-13   -12.115   -12.104     0.010     (0)  
 H(0)          0.000e+00
-   H2              0.000e+00   0.000e+00   -43.788   -43.785     0.002     28.65
+   H2              0.000e+00   0.000e+00   -44.444   -44.441     0.002     28.65
 K             2.400e-02
    K+              2.400e-02   2.070e-02    -1.620    -1.684    -0.064      7.84
-Na            1.204e-10
-   Na+             1.204e-10   1.046e-10    -9.919    -9.980    -0.061     -3.34
-O(0)          4.806e-14
-   O2              2.403e-14   2.416e-14   -13.619   -13.617     0.002     27.49
+Na            8.045e-09
+   Na+             8.045e-09   6.989e-09    -8.094    -8.156    -0.061     -3.34
+O(0)          9.863e-13
+   O2              4.932e-13   4.959e-13   -12.307   -12.305     0.002     27.49
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(273 K,   1 atm)
 
-  H2(g)           -40.77    -43.79   -3.01  H2
+  H2(g)           -41.43    -44.44   -3.01  H2
   H2O(g)           -2.21     -0.00    2.21  H2O
-  Halite          -16.29    -14.75    1.55  NaCl
-  O2(g)           -10.96    -13.62   -2.66  O2
-  Sylvite          -7.21     -6.45    0.76  KCl
+  Halite          -14.41    -12.86    1.55  NaCl
+  O2(g)            -9.65    -12.30   -2.66  O2
+  Sylvite          -7.16     -6.39    0.76  KCl
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
 
-  1.3465e-07   1.0791e-09 
-Using mix 26.	
-Using exchange 26.	Exchange assemblage after simulation 2.
+Using mix 9.	
+Using exchange 9.	Exchange assemblage after simulation 2.
 
-Mixture 26.	
+Mixture 9.	
 
-	  2.213e-01 Solution 25	Solution after simulation 2.                           
-	  5.574e-01 Solution 26	Solution after simulation 2.                           
-	  2.213e-01 Solution 27	Solution after simulation 2.                           
+	  2.077e-01 Solution 8	Solution after simulation 2.                           
+	  5.846e-01 Solution 9	Solution after simulation 2.                           
+	  2.077e-01 Solution 10	Solution after simulation 2.                           
 
 -----------------------------Exchange composition------------------------------
 
@@ -4758,202 +1780,33 @@ X                4.800e-02 mol
 	Species             Moles      alents      Fraction     Gamma
 
 	KX                4.800e-02   4.800e-02   1.000e+00     0.000
-	NaX               7.125e-11   7.125e-11   1.484e-09    -0.061
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	Br                2.399e-02   2.399e-02
-	Cl                1.205e-05   1.205e-05
-	K                 2.400e-02   2.400e-02
-	Na                3.072e-11   3.072e-11
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   7.000      Charge balance
-                                       pe  =  13.376      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,   0°C)  = 1804
-                          Density (g/cm³)  =   1.00197
-                               Volume (L)  =   1.00089
-                        Viscosity (mPa s)  =   1.78750
-                        Activity of water  =   0.999
-                 Ionic strength (mol/kgw)  =   2.400e-02
-                       Mass of water (kg)  =   1.000e+00
-                 Total alkalinity (eq/kg)  =  -9.940e-08
-                         Temperature (°C)  =   0.00
-                           Pressure (atm)  =  1.00
-                  Electrical balance (eq)  =   9.940e-08
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
-                               Iterations  =   3
-                                  Total H  = 1.110124e+02
-                                  Total O  = 5.550622e+01
-
-----------------------------Distribution of species----------------------------
-
-                                               Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
-
-   H+              1.128e-07   9.996e-08    -6.948    -7.000    -0.052      0.00
-   OH-             1.337e-08   1.152e-08    -7.874    -7.939    -0.065     -6.05
-   H2O             5.551e+01   9.992e-01     1.744    -0.000     0.000     18.02
-Br            2.399e-02
-   Br-             2.399e-02   2.060e-02    -1.620    -1.686    -0.066     22.49
-Cl            1.205e-05
-   Cl-             1.205e-05   1.040e-05    -4.919    -4.983    -0.064     16.53
-   HCl             4.086e-13   4.183e-13   -12.389   -12.378     0.010     (0)  
-H(0)          0.000e+00
-   H2              0.000e+00   0.000e+00   -43.787   -43.785     0.002     28.65
-K             2.400e-02
-   K+              2.400e-02   2.070e-02    -1.620    -1.684    -0.064      7.84
-Na            3.072e-11
-   Na+             3.072e-11   2.669e-11   -10.513   -10.574    -0.061     -3.34
-O(0)          4.792e-14
-   O2              2.396e-14   2.409e-14   -13.620   -13.618     0.002     27.49
-
-------------------------------Saturation indices-------------------------------
-
-  Phase               SI** log IAP   log K(273 K,   1 atm)
-
-  H2(g)           -40.77    -43.78   -3.01  H2
-  H2O(g)           -2.21     -0.00    2.21  H2O
-  Halite          -17.10    -15.56    1.55  NaCl
-  O2(g)           -10.96    -13.62   -2.66  O2
-  Sylvite          -7.43     -6.67    0.76  KCl
-
-**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
-  For ideal gases, phi = 1.
-
-  3.6283e-08   1.0791e-09 
-Using mix 27.	
-Using exchange 27.	Exchange assemblage after simulation 2.
-
-Mixture 27.	
-
-	  2.213e-01 Solution 26	Solution after simulation 2.                           
-	  5.574e-01 Solution 27	Solution after simulation 2.                           
-	  2.213e-01 Solution 28	Solution after simulation 2.                           
-
------------------------------Exchange composition------------------------------
-
-X                4.800e-02 mol
-
-	                               Equiv-    Equivalent      Log 
-	Species             Moles      alents      Fraction     Gamma
-
-	KX                4.800e-02   4.800e-02   1.000e+00    -0.000
-	NaX               1.746e-11   1.746e-11   3.637e-10    -0.061
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	Br                2.399e-02   2.399e-02
-	Cl                7.227e-06   7.227e-06
-	K                 2.400e-02   2.400e-02
-	Na                7.527e-12   7.527e-12
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   7.000      Charge balance
-                                       pe  =  13.381      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,   0°C)  = 1804
-                          Density (g/cm³)  =   1.00197
-                               Volume (L)  =   1.00089
-                        Viscosity (mPa s)  =   1.78750
-                        Activity of water  =   0.999
-                 Ionic strength (mol/kgw)  =   2.400e-02
-                       Mass of water (kg)  =   1.000e+00
-                 Total alkalinity (eq/kg)  =  -9.942e-08
-                         Temperature (°C)  =   0.00
-                           Pressure (atm)  =  1.00
-                  Electrical balance (eq)  =   9.942e-08
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
-                               Iterations  =   3
-                                  Total H  = 1.110124e+02
-                                  Total O  = 5.550622e+01
-
-----------------------------Distribution of species----------------------------
-
-                                               Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
-
-   H+              1.128e-07   9.998e-08    -6.948    -7.000    -0.052      0.00
-   OH-             1.336e-08   1.152e-08    -7.874    -7.939    -0.065     -6.05
-   H2O             5.551e+01   9.992e-01     1.744    -0.000     0.000     18.02
-Br            2.399e-02
-   Br-             2.399e-02   2.061e-02    -1.620    -1.686    -0.066     22.49
-Cl            7.227e-06
-   Cl-             7.227e-06   6.238e-06    -5.141    -5.205    -0.064     16.53
-   HCl             2.451e-13   2.509e-13   -12.611   -12.600     0.010     (0)  
-H(0)          0.000e+00
-   H2              0.000e+00   0.000e+00   -43.796   -43.794     0.002     28.65
-K             2.400e-02
-   K+              2.400e-02   2.070e-02    -1.620    -1.684    -0.064      7.84
-Na            7.527e-12
-   Na+             7.527e-12   6.538e-12   -11.123   -11.185    -0.061     -3.34
-O(0)          4.999e-14
-   O2              2.500e-14   2.513e-14   -13.602   -13.600     0.002     27.49
-
-------------------------------Saturation indices-------------------------------
-
-  Phase               SI** log IAP   log K(273 K,   1 atm)
-
-  H2(g)           -40.78    -43.79   -3.01  H2
-  H2O(g)           -2.21     -0.00    2.21  H2O
-  Halite          -17.94    -16.39    1.55  NaCl
-  O2(g)           -10.94    -13.60   -2.66  O2
-  Sylvite          -7.65     -6.89    0.76  KCl
-
-**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
-  For ideal gases, phi = 1.
-
-  9.4125e-09   1.0791e-09 
-Using mix 28.	
-Using exchange 28.	Exchange assemblage after simulation 2.
-
-Mixture 28.	
-
-	  2.213e-01 Solution 27	Solution after simulation 2.                           
-	  5.574e-01 Solution 28	Solution after simulation 2.                           
-	  2.213e-01 Solution 29	Solution after simulation 2.                           
-
------------------------------Exchange composition------------------------------
-
-X                4.800e-02 mol
-
-	                               Equiv-    Equivalent      Log 
-	Species             Moles      alents      Fraction     Gamma
-
-	KX                4.800e-02   4.800e-02   1.000e+00    -0.000
-	NaX               4.111e-12   4.111e-12   8.565e-11    -0.061
+	NaX               7.270e-10   7.270e-10   1.515e-08    -0.061
 
 -----------------------------Solution composition------------------------------
 
 	Elements           Molality       Moles
 
 	Br                2.400e-02   2.400e-02
-	Cl                4.357e-06   4.357e-06
+	Cl                3.808e-06   3.808e-06
 	K                 2.400e-02   2.400e-02
-	Na                1.773e-12   1.773e-12
+	Na                3.135e-10   3.135e-10
 
 ----------------------------Description of solution----------------------------
 
                                        pH  =   7.000      Charge balance
-                                       pe  =  13.370      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,   0°C)  = 1804
+                                       pe  =  13.610      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm,   0°C)  = 1805
                           Density (g/cm³)  =   1.00197
                                Volume (L)  =   1.00089
-                        Viscosity (mPa s)  =   1.78750
+                        Viscosity (mPa s)  =   1.78740
                         Activity of water  =   0.999
                  Ionic strength (mol/kgw)  =   2.400e-02
                        Mass of water (kg)  =   1.000e+00
                  Total alkalinity (eq/kg)  =  -9.943e-08
                          Temperature (°C)  =   0.00
-                           Pressure (atm)  =  1.00
-                  Electrical balance (eq)  =   9.943e-08
+                  Electrical balance (eq)  =   9.940e-08
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
-                               Iterations  =   3
+                               Iterations  =   6
                                   Total H  = 1.110124e+02
                                   Total O  = 5.550622e+01
 
@@ -4967,40 +1820,39 @@ X                4.800e-02 mol
    H2O             5.551e+01   9.992e-01     1.744    -0.000     0.000     18.02
 Br            2.400e-02
    Br-             2.400e-02   2.061e-02    -1.620    -1.686    -0.066     22.49
-Cl            4.357e-06
-   Cl-             4.357e-06   3.761e-06    -5.361    -5.425    -0.064     16.53
-   HCl             1.478e-13   1.513e-13   -12.830   -12.820     0.010     (0)  
+Cl            3.808e-06
+   Cl-             3.808e-06   3.287e-06    -5.419    -5.483    -0.064     16.53
+   HCl             1.291e-13   1.322e-13   -12.889   -12.879     0.010     (0)  
 H(0)          0.000e+00
-   H2              0.000e+00   0.000e+00   -43.775   -43.773     0.002     28.65
+   H2              0.000e+00   0.000e+00   -44.255   -44.252     0.002     28.65
 K             2.400e-02
    K+              2.400e-02   2.070e-02    -1.620    -1.684    -0.064      7.84
-Na            1.773e-12
-   Na+             1.773e-12   1.540e-12   -11.751   -11.812    -0.061     -3.34
-O(0)          4.538e-14
-   O2              2.269e-14   2.282e-14   -13.644   -13.642     0.002     27.49
+Na            3.135e-10
+   Na+             3.135e-10   2.723e-10    -9.504    -9.565    -0.061     -3.34
+O(0)          4.131e-13
+   O2              2.065e-13   2.077e-13   -12.685   -12.683     0.002     27.49
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(273 K,   1 atm)
 
-  H2(g)           -40.76    -43.77   -3.01  H2
+  H2(g)           -41.24    -44.25   -3.01  H2
   H2O(g)           -2.21     -0.00    2.21  H2O
-  Halite          -18.79    -17.24    1.55  NaCl
-  O2(g)           -10.98    -13.64   -2.66  O2
-  Sylvite          -7.87     -7.11    0.76  KCl
+  Halite          -16.60    -15.05    1.55  NaCl
+  O2(g)           -10.02    -12.68   -2.66  O2
+  Sylvite          -7.93     -7.17    0.76  KCl
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
 
-  2.3768e-09   1.0791e-09 
-Using mix 29.	
-Using exchange 29.	Exchange assemblage after simulation 2.
+Using mix 10.	
+Using exchange 10.	Exchange assemblage after simulation 2.
 
-Mixture 29.	
+Mixture 10.	
 
-	  2.213e-01 Solution 28	Solution after simulation 2.                           
-	  5.574e-01 Solution 29	Solution after simulation 2.                           
-	  2.213e-01 Solution 30	Solution after simulation 2.                           
+	  2.077e-01 Solution 9	Solution after simulation 2.                           
+	  7.923e-01 Solution 10	Solution after simulation 2.                           
+	  0.000e+00 Solution 11	24 mM KBr, initial temp 0C                             
 
 -----------------------------Exchange composition------------------------------
 
@@ -5010,34 +1862,33 @@ X                4.800e-02 mol
 	Species             Moles      alents      Fraction     Gamma
 
 	KX                4.800e-02   4.800e-02   1.000e+00     0.000
-	NaX               9.388e-13   9.388e-13   1.956e-11    -0.061
+	NaX               2.088e-11   2.088e-11   4.350e-10    -0.061
 
 -----------------------------Solution composition------------------------------
 
 	Elements           Molality       Moles
 
 	Br                2.400e-02   2.400e-02
-	Cl                2.769e-06   2.769e-06
+	Cl                5.237e-07   5.237e-07
 	K                 2.400e-02   2.400e-02
-	Na                4.048e-13   4.048e-13
+	Na                9.004e-12   9.004e-12
 
 ----------------------------Description of solution----------------------------
 
                                        pH  =   7.000      Charge balance
-                                       pe  =  13.313      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,   0°C)  = 1804
+                                       pe  =  13.522      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm,   0°C)  = 1805
                           Density (g/cm³)  =   1.00197
                                Volume (L)  =   1.00089
-                        Viscosity (mPa s)  =   1.78750
+                        Viscosity (mPa s)  =   1.78740
                         Activity of water  =   0.999
                  Ionic strength (mol/kgw)  =   2.400e-02
                        Mass of water (kg)  =   1.000e+00
-                 Total alkalinity (eq/kg)  =  -9.944e-08
+                 Total alkalinity (eq/kg)  =  -9.945e-08
                          Temperature (°C)  =   0.00
-                           Pressure (atm)  =  1.00
-                  Electrical balance (eq)  =   9.944e-08
+                  Electrical balance (eq)  =   9.943e-08
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
-                               Iterations  =   3
+                               Iterations  =   5
                                   Total H  = 1.110124e+02
                                   Total O  = 5.550622e+01
 
@@ -5046,116 +1897,32 @@ X                4.800e-02 mol
                                                Log       Log       Log    mole V
    Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
-   H+              1.128e-07   9.999e-08    -6.948    -7.000    -0.052      0.00
+   H+              1.128e-07   1.000e-07    -6.948    -7.000    -0.052      0.00
    OH-             1.336e-08   1.151e-08    -7.874    -7.939    -0.065     -6.05
    H2O             5.551e+01   9.992e-01     1.744    -0.000     0.000     18.02
 Br            2.400e-02
    Br-             2.400e-02   2.061e-02    -1.620    -1.686    -0.066     22.49
-Cl            2.769e-06
-   Cl-             2.769e-06   2.390e-06    -5.558    -5.622    -0.064     16.53
-   HCl             9.391e-14   9.615e-14   -13.027   -13.017     0.010     (0)  
+Cl            5.237e-07
+   Cl-             5.237e-07   4.521e-07    -6.281    -6.345    -0.064     16.53
+   HCl             1.777e-14   1.819e-14   -13.750   -13.740     0.010     (0)  
 H(0)          0.000e+00
-   H2              0.000e+00   0.000e+00   -43.661   -43.658     0.002     28.65
+   H2              0.000e+00   0.000e+00   -44.078   -44.076     0.002     28.65
 K             2.400e-02
    K+              2.400e-02   2.070e-02    -1.620    -1.684    -0.064      7.84
-Na            4.048e-13
-   Na+             4.048e-13   3.517e-13   -12.393   -12.454    -0.061     -3.34
-O(0)          2.678e-14
-   O2              1.339e-14   1.346e-14   -13.873   -13.871     0.002     27.49
+Na            9.004e-12
+   Na+             9.004e-12   7.822e-12   -11.046   -11.107    -0.061     -3.34
+O(0)          1.831e-13
+   O2              9.154e-14   9.204e-14   -13.038   -13.036     0.002     27.49
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(273 K,   1 atm)
 
-  H2(g)           -40.65    -43.66   -3.01  H2
+  H2(g)           -41.06    -44.08   -3.01  H2
   H2O(g)           -2.21     -0.00    2.21  H2O
-  Halite          -19.62    -18.08    1.55  NaCl
-  O2(g)           -11.21    -13.87   -2.66  O2
-  Sylvite          -8.07     -7.31    0.76  KCl
-
-**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
-  For ideal gases, phi = 1.
-
-  6.9499e-10   1.0791e-09 
-Using mix 30.	
-Using exchange 30.	Exchange assemblage after simulation 2.
-
-Mixture 30.	
-
-	  2.213e-01 Solution 29	Solution after simulation 2.                           
-	  7.787e-01 Solution 30	Solution after simulation 2.                           
-	  0.000e+00 Solution 31	24 mM KBr, initial temp 0C                             
-
------------------------------Exchange composition------------------------------
-
-X                4.800e-02 mol
-
-	                               Equiv-    Equivalent      Log 
-	Species             Moles      alents      Fraction     Gamma
-
-	KX                4.800e-02   4.800e-02   1.000e+00    -0.000
-	NaX               2.451e-13   2.451e-13   5.105e-12    -0.061
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	Br                2.400e-02   2.400e-02
-	Cl                2.066e-06   2.066e-06
-	K                 2.400e-02   2.400e-02
-	Na                1.057e-13   1.057e-13
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   7.000      Charge balance
-                                       pe  =  13.323      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,   0°C)  = 1804
-                          Density (g/cm³)  =   1.00197
-                               Volume (L)  =   1.00089
-                        Viscosity (mPa s)  =   1.78750
-                        Activity of water  =   0.999
-                 Ionic strength (mol/kgw)  =   2.400e-02
-                       Mass of water (kg)  =   1.000e+00
-                 Total alkalinity (eq/kg)  =  -9.944e-08
-                         Temperature (°C)  =   0.00
-                           Pressure (atm)  =  1.00
-                  Electrical balance (eq)  =   9.944e-08
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
-                               Iterations  =   3
-                                  Total H  = 1.110124e+02
-                                  Total O  = 5.550622e+01
-
-----------------------------Distribution of species----------------------------
-
-                                               Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
-
-   H+              1.128e-07   9.999e-08    -6.948    -7.000    -0.052      0.00
-   OH-             1.336e-08   1.151e-08    -7.874    -7.939    -0.065     -6.05
-   H2O             5.551e+01   9.992e-01     1.744    -0.000     0.000     18.02
-Br            2.400e-02
-   Br-             2.400e-02   2.061e-02    -1.620    -1.686    -0.066     22.49
-Cl            2.066e-06
-   Cl-             2.066e-06   1.783e-06    -5.685    -5.749    -0.064     16.53
-   HCl             7.007e-14   7.174e-14   -13.154   -13.144     0.010     (0)  
-H(0)          0.000e+00
-   H2              0.000e+00   0.000e+00   -43.680   -43.678     0.002     28.65
-K             2.400e-02
-   K+              2.400e-02   2.070e-02    -1.620    -1.684    -0.064      7.84
-Na            1.057e-13
-   Na+             1.057e-13   9.179e-14   -12.976   -13.037    -0.061     -3.34
-O(0)          2.933e-14
-   O2              1.467e-14   1.475e-14   -13.834   -13.831     0.002     27.49
-
-------------------------------Saturation indices-------------------------------
-
-  Phase               SI** log IAP   log K(273 K,   1 atm)
-
-  H2(g)           -40.67    -43.68   -3.01  H2
-  H2O(g)           -2.21     -0.00    2.21  H2O
-  Halite          -20.33    -18.79    1.55  NaCl
-  O2(g)           -11.17    -13.83   -2.66  O2
-  Sylvite          -8.20     -7.43    0.76  KCl
+  Halite          -19.00    -17.45    1.55  NaCl
+  O2(g)           -10.38    -13.04   -2.66  O2
+  Sylvite          -8.79     -8.03    0.76  KCl
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -5168,8 +1935,6 @@ End of simulation.
 Reading input data for simulation 3.
 ------------------------------------
 
-	Reinitialize the column...
-WARNING: Unknown input, no keyword has been specified.
 	copy cell 31 1-30
 	END
 ------------------
@@ -5181,21 +1946,21 @@ Reading input data for simulation 4.
 ------------------------------------
 
 	TRANSPORT
-	   multi_d true 0.3e-9 1 0.05 0 false # will give the traditional results when tc = 25 throughout
-	   thermal_diffusion  3.0 1.33e-9  # efine the diffusion coefficient for heat to be equal to Na
-	   implicit true 3 -12             # max_mixf = 3, min_dif_LM = -12
+	shifts 1
+	   multi_d true 2.33e-9 1 0.05 0 false # will give the traditional results when tc = 25 throughout
+	   thermal_diffusion  3.0 2.33e-9  # define the diffusion coefficient for heat equal to Na
 	USER_GRAPH 1 Example 12b
 WARNING: No porosities were read; used the value 1.00e+00 from -multi_D.
 ------------------------------------
 Column data retained from former run
 ------------------------------------
 
-	   -headings MultiD&Visc&Implicit:Na Cl TC
+	   -headings MultiD&Visc:Na Cl TC
 	   -start
 	  10 x = DIST
 	  20 PLOT_XY x, TOT("Na")*1000, symbol = Circle, line_width = 0, symbol_size = 5, color = Red
 	  30 PLOT_XY x, TOT("Cl")*1000, symbol = Circle, line_width = 0, symbol_size = 5, color = Green
-	  40 PLOT_XY x, TC,             symbol = Circle, line_width = 0, symbol_size = 8, y-axis 2, color = Blue
+	  40 PLOT_XY x, TC,             symbol = Circle, line_width = 0, symbol_size = 5, y-axis 2, color = Blue
 	END
 ------------------------------------
 Beginning of transport calculations.
@@ -5286,10 +2051,10 @@ X                4.800e-02 mol
 
                                        pH  =   7.000      Charge balance
                                        pe  =  12.957      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,   0°C)  = 1804
+      Specific Conductance (µS/cm,   0°C)  = 1805
                           Density (g/cm³)  =   1.00197
                                Volume (L)  =   1.00089
-                        Viscosity (mPa s)  =   1.78750
+                        Viscosity (mPa s)  =   1.78740
                         Activity of water  =   0.999
                  Ionic strength (mol/kgw)  =   2.400e-02
                        Mass of water (kg)  =   1.000e+00
@@ -5352,10 +2117,10 @@ X                4.800e-02 mol
 
                                        pH  =   7.000      Charge balance
                                        pe  =  12.957      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,   0°C)  = 1804
+      Specific Conductance (µS/cm,   0°C)  = 1805
                           Density (g/cm³)  =   1.00197
                                Volume (L)  =   1.00089
-                        Viscosity (mPa s)  =   1.78750
+                        Viscosity (mPa s)  =   1.78740
                         Activity of water  =   0.999
                  Ionic strength (mol/kgw)  =   2.400e-02
                        Mass of water (kg)  =   1.000e+00
@@ -5418,10 +2183,10 @@ X                4.800e-02 mol
 
                                        pH  =   7.000      Charge balance
                                        pe  =  12.957      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,   0°C)  = 1804
+      Specific Conductance (µS/cm,   0°C)  = 1805
                           Density (g/cm³)  =   1.00197
                                Volume (L)  =   1.00089
-                        Viscosity (mPa s)  =   1.78750
+                        Viscosity (mPa s)  =   1.78740
                         Activity of water  =   0.999
                  Ionic strength (mol/kgw)  =   2.400e-02
                        Mass of water (kg)  =   1.000e+00
@@ -5484,10 +2249,10 @@ X                4.800e-02 mol
 
                                        pH  =   7.000      Charge balance
                                        pe  =  12.957      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,   0°C)  = 1804
+      Specific Conductance (µS/cm,   0°C)  = 1805
                           Density (g/cm³)  =   1.00197
                                Volume (L)  =   1.00089
-                        Viscosity (mPa s)  =   1.78750
+                        Viscosity (mPa s)  =   1.78740
                         Activity of water  =   0.999
                  Ionic strength (mol/kgw)  =   2.400e-02
                        Mass of water (kg)  =   1.000e+00
@@ -5550,10 +2315,10 @@ X                4.800e-02 mol
 
                                        pH  =   7.000      Charge balance
                                        pe  =  12.957      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,   0°C)  = 1804
+      Specific Conductance (µS/cm,   0°C)  = 1805
                           Density (g/cm³)  =   1.00197
                                Volume (L)  =   1.00089
-                        Viscosity (mPa s)  =   1.78750
+                        Viscosity (mPa s)  =   1.78740
                         Activity of water  =   0.999
                  Ionic strength (mol/kgw)  =   2.400e-02
                        Mass of water (kg)  =   1.000e+00
@@ -5616,10 +2381,10 @@ X                4.800e-02 mol
 
                                        pH  =   7.000      Charge balance
                                        pe  =  12.957      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,   0°C)  = 1804
+      Specific Conductance (µS/cm,   0°C)  = 1805
                           Density (g/cm³)  =   1.00197
                                Volume (L)  =   1.00089
-                        Viscosity (mPa s)  =   1.78750
+                        Viscosity (mPa s)  =   1.78740
                         Activity of water  =   0.999
                  Ionic strength (mol/kgw)  =   2.400e-02
                        Mass of water (kg)  =   1.000e+00
@@ -5682,10 +2447,10 @@ X                4.800e-02 mol
 
                                        pH  =   7.000      Charge balance
                                        pe  =  12.957      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,   0°C)  = 1804
+      Specific Conductance (µS/cm,   0°C)  = 1805
                           Density (g/cm³)  =   1.00197
                                Volume (L)  =   1.00089
-                        Viscosity (mPa s)  =   1.78750
+                        Viscosity (mPa s)  =   1.78740
                         Activity of water  =   0.999
                  Ionic strength (mol/kgw)  =   2.400e-02
                        Mass of water (kg)  =   1.000e+00
@@ -5748,10 +2513,10 @@ X                4.800e-02 mol
 
                                        pH  =   7.000      Charge balance
                                        pe  =  12.957      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,   0°C)  = 1804
+      Specific Conductance (µS/cm,   0°C)  = 1805
                           Density (g/cm³)  =   1.00197
                                Volume (L)  =   1.00089
-                        Viscosity (mPa s)  =   1.78750
+                        Viscosity (mPa s)  =   1.78740
                         Activity of water  =   0.999
                  Ionic strength (mol/kgw)  =   2.400e-02
                        Mass of water (kg)  =   1.000e+00
@@ -5814,10 +2579,10 @@ X                4.800e-02 mol
 
                                        pH  =   7.000      Charge balance
                                        pe  =  12.957      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,   0°C)  = 1804
+      Specific Conductance (µS/cm,   0°C)  = 1805
                           Density (g/cm³)  =   1.00197
                                Volume (L)  =   1.00089
-                        Viscosity (mPa s)  =   1.78750
+                        Viscosity (mPa s)  =   1.78740
                         Activity of water  =   0.999
                  Ionic strength (mol/kgw)  =   2.400e-02
                        Mass of water (kg)  =   1.000e+00
@@ -5880,10 +2645,10 @@ X                4.800e-02 mol
 
                                        pH  =   7.000      Charge balance
                                        pe  =  12.957      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,   0°C)  = 1804
+      Specific Conductance (µS/cm,   0°C)  = 1805
                           Density (g/cm³)  =   1.00197
                                Volume (L)  =   1.00089
-                        Viscosity (mPa s)  =   1.78750
+                        Viscosity (mPa s)  =   1.78740
                         Activity of water  =   0.999
                  Ionic strength (mol/kgw)  =   2.400e-02
                        Mass of water (kg)  =   1.000e+00
@@ -5923,1331 +2688,11 @@ O(0)          1.011e-15
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
 
-Using solution 11.	24 mM KBr, initial temp 0C
-Using exchange 11.	
-
------------------------------Exchange composition------------------------------
-
-X                4.800e-02 mol
-
-	                               Equiv-    Equivalent      Log 
-	Species             Moles      alents      Fraction     Gamma
-
-	KX                4.800e-02   4.800e-02   1.000e+00    -0.000
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	Br                2.400e-02   2.400e-02
-	K                 2.400e-02   2.400e-02
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   7.000      Charge balance
-                                       pe  =  12.957      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,   0°C)  = 1804
-                          Density (g/cm³)  =   1.00197
-                               Volume (L)  =   1.00089
-                        Viscosity (mPa s)  =   1.78750
-                        Activity of water  =   0.999
-                 Ionic strength (mol/kgw)  =   2.400e-02
-                       Mass of water (kg)  =   1.000e+00
-                 Total alkalinity (eq/kg)  =  -9.945e-08
-                         Temperature (°C)  =   0.00
-                  Electrical balance (eq)  =   9.945e-08
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
-                               Iterations  =  13 (143 overall)
-                                  Total H  = 1.110124e+02
-                                  Total O  = 5.550622e+01
-
-----------------------------Distribution of species----------------------------
-
-                                               Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
-
-   H+              1.128e-07   1.000e-07    -6.948    -7.000    -0.052      0.00
-   OH-             1.336e-08   1.151e-08    -7.874    -7.939    -0.065     -6.05
-   H2O             5.551e+01   9.992e-01     1.744    -0.000     0.000     18.02
-Br            2.400e-02
-   Br-             2.400e-02   2.061e-02    -1.620    -1.686    -0.066     22.49
-H(0)          0.000e+00
-   H2              0.000e+00   0.000e+00   -42.949   -42.947     0.002     28.65
-K             2.400e-02
-   K+              2.400e-02   2.070e-02    -1.620    -1.684    -0.064      7.84
-O(0)          1.011e-15
-   O2              5.053e-16   5.081e-16   -15.296   -15.294     0.002     27.49
-
-------------------------------Saturation indices-------------------------------
-
-  Phase               SI** log IAP   log K(273 K,   1 atm)
-
-  H2(g)           -39.94    -42.95   -3.01  H2
-  H2O(g)           -2.21     -0.00    2.21  H2O
-  O2(g)           -12.64    -15.29   -2.66  O2
-
-**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
-  For ideal gases, phi = 1.
-
-Using solution 12.	24 mM KBr, initial temp 0C
-Using exchange 12.	
-
------------------------------Exchange composition------------------------------
-
-X                4.800e-02 mol
-
-	                               Equiv-    Equivalent      Log 
-	Species             Moles      alents      Fraction     Gamma
-
-	KX                4.800e-02   4.800e-02   1.000e+00    -0.000
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	Br                2.400e-02   2.400e-02
-	K                 2.400e-02   2.400e-02
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   7.000      Charge balance
-                                       pe  =  12.957      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,   0°C)  = 1804
-                          Density (g/cm³)  =   1.00197
-                               Volume (L)  =   1.00089
-                        Viscosity (mPa s)  =   1.78750
-                        Activity of water  =   0.999
-                 Ionic strength (mol/kgw)  =   2.400e-02
-                       Mass of water (kg)  =   1.000e+00
-                 Total alkalinity (eq/kg)  =  -9.945e-08
-                         Temperature (°C)  =   0.00
-                  Electrical balance (eq)  =   9.945e-08
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
-                               Iterations  =  13 (156 overall)
-                                  Total H  = 1.110124e+02
-                                  Total O  = 5.550622e+01
-
-----------------------------Distribution of species----------------------------
-
-                                               Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
-
-   H+              1.128e-07   1.000e-07    -6.948    -7.000    -0.052      0.00
-   OH-             1.336e-08   1.151e-08    -7.874    -7.939    -0.065     -6.05
-   H2O             5.551e+01   9.992e-01     1.744    -0.000     0.000     18.02
-Br            2.400e-02
-   Br-             2.400e-02   2.061e-02    -1.620    -1.686    -0.066     22.49
-H(0)          0.000e+00
-   H2              0.000e+00   0.000e+00   -42.949   -42.947     0.002     28.65
-K             2.400e-02
-   K+              2.400e-02   2.070e-02    -1.620    -1.684    -0.064      7.84
-O(0)          1.011e-15
-   O2              5.053e-16   5.081e-16   -15.296   -15.294     0.002     27.49
-
-------------------------------Saturation indices-------------------------------
-
-  Phase               SI** log IAP   log K(273 K,   1 atm)
-
-  H2(g)           -39.94    -42.95   -3.01  H2
-  H2O(g)           -2.21     -0.00    2.21  H2O
-  O2(g)           -12.64    -15.29   -2.66  O2
-
-**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
-  For ideal gases, phi = 1.
-
-Using solution 13.	24 mM KBr, initial temp 0C
-Using exchange 13.	
-
------------------------------Exchange composition------------------------------
-
-X                4.800e-02 mol
-
-	                               Equiv-    Equivalent      Log 
-	Species             Moles      alents      Fraction     Gamma
-
-	KX                4.800e-02   4.800e-02   1.000e+00    -0.000
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	Br                2.400e-02   2.400e-02
-	K                 2.400e-02   2.400e-02
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   7.000      Charge balance
-                                       pe  =  12.957      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,   0°C)  = 1804
-                          Density (g/cm³)  =   1.00197
-                               Volume (L)  =   1.00089
-                        Viscosity (mPa s)  =   1.78750
-                        Activity of water  =   0.999
-                 Ionic strength (mol/kgw)  =   2.400e-02
-                       Mass of water (kg)  =   1.000e+00
-                 Total alkalinity (eq/kg)  =  -9.945e-08
-                         Temperature (°C)  =   0.00
-                  Electrical balance (eq)  =   9.945e-08
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
-                               Iterations  =  13 (169 overall)
-                                  Total H  = 1.110124e+02
-                                  Total O  = 5.550622e+01
-
-----------------------------Distribution of species----------------------------
-
-                                               Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
-
-   H+              1.128e-07   1.000e-07    -6.948    -7.000    -0.052      0.00
-   OH-             1.336e-08   1.151e-08    -7.874    -7.939    -0.065     -6.05
-   H2O             5.551e+01   9.992e-01     1.744    -0.000     0.000     18.02
-Br            2.400e-02
-   Br-             2.400e-02   2.061e-02    -1.620    -1.686    -0.066     22.49
-H(0)          0.000e+00
-   H2              0.000e+00   0.000e+00   -42.949   -42.947     0.002     28.65
-K             2.400e-02
-   K+              2.400e-02   2.070e-02    -1.620    -1.684    -0.064      7.84
-O(0)          1.011e-15
-   O2              5.053e-16   5.081e-16   -15.296   -15.294     0.002     27.49
-
-------------------------------Saturation indices-------------------------------
-
-  Phase               SI** log IAP   log K(273 K,   1 atm)
-
-  H2(g)           -39.94    -42.95   -3.01  H2
-  H2O(g)           -2.21     -0.00    2.21  H2O
-  O2(g)           -12.64    -15.29   -2.66  O2
-
-**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
-  For ideal gases, phi = 1.
-
-Using solution 14.	24 mM KBr, initial temp 0C
-Using exchange 14.	
-
------------------------------Exchange composition------------------------------
-
-X                4.800e-02 mol
-
-	                               Equiv-    Equivalent      Log 
-	Species             Moles      alents      Fraction     Gamma
-
-	KX                4.800e-02   4.800e-02   1.000e+00    -0.000
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	Br                2.400e-02   2.400e-02
-	K                 2.400e-02   2.400e-02
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   7.000      Charge balance
-                                       pe  =  12.957      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,   0°C)  = 1804
-                          Density (g/cm³)  =   1.00197
-                               Volume (L)  =   1.00089
-                        Viscosity (mPa s)  =   1.78750
-                        Activity of water  =   0.999
-                 Ionic strength (mol/kgw)  =   2.400e-02
-                       Mass of water (kg)  =   1.000e+00
-                 Total alkalinity (eq/kg)  =  -9.945e-08
-                         Temperature (°C)  =   0.00
-                  Electrical balance (eq)  =   9.945e-08
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
-                               Iterations  =  13 (182 overall)
-                                  Total H  = 1.110124e+02
-                                  Total O  = 5.550622e+01
-
-----------------------------Distribution of species----------------------------
-
-                                               Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
-
-   H+              1.128e-07   1.000e-07    -6.948    -7.000    -0.052      0.00
-   OH-             1.336e-08   1.151e-08    -7.874    -7.939    -0.065     -6.05
-   H2O             5.551e+01   9.992e-01     1.744    -0.000     0.000     18.02
-Br            2.400e-02
-   Br-             2.400e-02   2.061e-02    -1.620    -1.686    -0.066     22.49
-H(0)          0.000e+00
-   H2              0.000e+00   0.000e+00   -42.949   -42.947     0.002     28.65
-K             2.400e-02
-   K+              2.400e-02   2.070e-02    -1.620    -1.684    -0.064      7.84
-O(0)          1.011e-15
-   O2              5.053e-16   5.081e-16   -15.296   -15.294     0.002     27.49
-
-------------------------------Saturation indices-------------------------------
-
-  Phase               SI** log IAP   log K(273 K,   1 atm)
-
-  H2(g)           -39.94    -42.95   -3.01  H2
-  H2O(g)           -2.21     -0.00    2.21  H2O
-  O2(g)           -12.64    -15.29   -2.66  O2
-
-**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
-  For ideal gases, phi = 1.
-
-Using solution 15.	24 mM KBr, initial temp 0C
-Using exchange 15.	
-
------------------------------Exchange composition------------------------------
-
-X                4.800e-02 mol
-
-	                               Equiv-    Equivalent      Log 
-	Species             Moles      alents      Fraction     Gamma
-
-	KX                4.800e-02   4.800e-02   1.000e+00    -0.000
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	Br                2.400e-02   2.400e-02
-	K                 2.400e-02   2.400e-02
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   7.000      Charge balance
-                                       pe  =  12.957      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,   0°C)  = 1804
-                          Density (g/cm³)  =   1.00197
-                               Volume (L)  =   1.00089
-                        Viscosity (mPa s)  =   1.78750
-                        Activity of water  =   0.999
-                 Ionic strength (mol/kgw)  =   2.400e-02
-                       Mass of water (kg)  =   1.000e+00
-                 Total alkalinity (eq/kg)  =  -9.945e-08
-                         Temperature (°C)  =   0.00
-                  Electrical balance (eq)  =   9.945e-08
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
-                               Iterations  =  13 (195 overall)
-                                  Total H  = 1.110124e+02
-                                  Total O  = 5.550622e+01
-
-----------------------------Distribution of species----------------------------
-
-                                               Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
-
-   H+              1.128e-07   1.000e-07    -6.948    -7.000    -0.052      0.00
-   OH-             1.336e-08   1.151e-08    -7.874    -7.939    -0.065     -6.05
-   H2O             5.551e+01   9.992e-01     1.744    -0.000     0.000     18.02
-Br            2.400e-02
-   Br-             2.400e-02   2.061e-02    -1.620    -1.686    -0.066     22.49
-H(0)          0.000e+00
-   H2              0.000e+00   0.000e+00   -42.949   -42.947     0.002     28.65
-K             2.400e-02
-   K+              2.400e-02   2.070e-02    -1.620    -1.684    -0.064      7.84
-O(0)          1.011e-15
-   O2              5.053e-16   5.081e-16   -15.296   -15.294     0.002     27.49
-
-------------------------------Saturation indices-------------------------------
-
-  Phase               SI** log IAP   log K(273 K,   1 atm)
-
-  H2(g)           -39.94    -42.95   -3.01  H2
-  H2O(g)           -2.21     -0.00    2.21  H2O
-  O2(g)           -12.64    -15.29   -2.66  O2
-
-**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
-  For ideal gases, phi = 1.
-
-Using solution 16.	24 mM KBr, initial temp 0C
-Using exchange 16.	
-
------------------------------Exchange composition------------------------------
-
-X                4.800e-02 mol
-
-	                               Equiv-    Equivalent      Log 
-	Species             Moles      alents      Fraction     Gamma
-
-	KX                4.800e-02   4.800e-02   1.000e+00    -0.000
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	Br                2.400e-02   2.400e-02
-	K                 2.400e-02   2.400e-02
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   7.000      Charge balance
-                                       pe  =  12.957      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,   0°C)  = 1804
-                          Density (g/cm³)  =   1.00197
-                               Volume (L)  =   1.00089
-                        Viscosity (mPa s)  =   1.78750
-                        Activity of water  =   0.999
-                 Ionic strength (mol/kgw)  =   2.400e-02
-                       Mass of water (kg)  =   1.000e+00
-                 Total alkalinity (eq/kg)  =  -9.945e-08
-                         Temperature (°C)  =   0.00
-                  Electrical balance (eq)  =   9.945e-08
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
-                               Iterations  =  13 (208 overall)
-                                  Total H  = 1.110124e+02
-                                  Total O  = 5.550622e+01
-
-----------------------------Distribution of species----------------------------
-
-                                               Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
-
-   H+              1.128e-07   1.000e-07    -6.948    -7.000    -0.052      0.00
-   OH-             1.336e-08   1.151e-08    -7.874    -7.939    -0.065     -6.05
-   H2O             5.551e+01   9.992e-01     1.744    -0.000     0.000     18.02
-Br            2.400e-02
-   Br-             2.400e-02   2.061e-02    -1.620    -1.686    -0.066     22.49
-H(0)          0.000e+00
-   H2              0.000e+00   0.000e+00   -42.949   -42.947     0.002     28.65
-K             2.400e-02
-   K+              2.400e-02   2.070e-02    -1.620    -1.684    -0.064      7.84
-O(0)          1.011e-15
-   O2              5.053e-16   5.081e-16   -15.296   -15.294     0.002     27.49
-
-------------------------------Saturation indices-------------------------------
-
-  Phase               SI** log IAP   log K(273 K,   1 atm)
-
-  H2(g)           -39.94    -42.95   -3.01  H2
-  H2O(g)           -2.21     -0.00    2.21  H2O
-  O2(g)           -12.64    -15.29   -2.66  O2
-
-**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
-  For ideal gases, phi = 1.
-
-Using solution 17.	24 mM KBr, initial temp 0C
-Using exchange 17.	
-
------------------------------Exchange composition------------------------------
-
-X                4.800e-02 mol
-
-	                               Equiv-    Equivalent      Log 
-	Species             Moles      alents      Fraction     Gamma
-
-	KX                4.800e-02   4.800e-02   1.000e+00    -0.000
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	Br                2.400e-02   2.400e-02
-	K                 2.400e-02   2.400e-02
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   7.000      Charge balance
-                                       pe  =  12.957      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,   0°C)  = 1804
-                          Density (g/cm³)  =   1.00197
-                               Volume (L)  =   1.00089
-                        Viscosity (mPa s)  =   1.78750
-                        Activity of water  =   0.999
-                 Ionic strength (mol/kgw)  =   2.400e-02
-                       Mass of water (kg)  =   1.000e+00
-                 Total alkalinity (eq/kg)  =  -9.945e-08
-                         Temperature (°C)  =   0.00
-                  Electrical balance (eq)  =   9.945e-08
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
-                               Iterations  =  13 (221 overall)
-                                  Total H  = 1.110124e+02
-                                  Total O  = 5.550622e+01
-
-----------------------------Distribution of species----------------------------
-
-                                               Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
-
-   H+              1.128e-07   1.000e-07    -6.948    -7.000    -0.052      0.00
-   OH-             1.336e-08   1.151e-08    -7.874    -7.939    -0.065     -6.05
-   H2O             5.551e+01   9.992e-01     1.744    -0.000     0.000     18.02
-Br            2.400e-02
-   Br-             2.400e-02   2.061e-02    -1.620    -1.686    -0.066     22.49
-H(0)          0.000e+00
-   H2              0.000e+00   0.000e+00   -42.949   -42.947     0.002     28.65
-K             2.400e-02
-   K+              2.400e-02   2.070e-02    -1.620    -1.684    -0.064      7.84
-O(0)          1.011e-15
-   O2              5.053e-16   5.081e-16   -15.296   -15.294     0.002     27.49
-
-------------------------------Saturation indices-------------------------------
-
-  Phase               SI** log IAP   log K(273 K,   1 atm)
-
-  H2(g)           -39.94    -42.95   -3.01  H2
-  H2O(g)           -2.21     -0.00    2.21  H2O
-  O2(g)           -12.64    -15.29   -2.66  O2
-
-**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
-  For ideal gases, phi = 1.
-
-Using solution 18.	24 mM KBr, initial temp 0C
-Using exchange 18.	
-
------------------------------Exchange composition------------------------------
-
-X                4.800e-02 mol
-
-	                               Equiv-    Equivalent      Log 
-	Species             Moles      alents      Fraction     Gamma
-
-	KX                4.800e-02   4.800e-02   1.000e+00    -0.000
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	Br                2.400e-02   2.400e-02
-	K                 2.400e-02   2.400e-02
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   7.000      Charge balance
-                                       pe  =  12.957      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,   0°C)  = 1804
-                          Density (g/cm³)  =   1.00197
-                               Volume (L)  =   1.00089
-                        Viscosity (mPa s)  =   1.78750
-                        Activity of water  =   0.999
-                 Ionic strength (mol/kgw)  =   2.400e-02
-                       Mass of water (kg)  =   1.000e+00
-                 Total alkalinity (eq/kg)  =  -9.945e-08
-                         Temperature (°C)  =   0.00
-                  Electrical balance (eq)  =   9.945e-08
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
-                               Iterations  =  13 (234 overall)
-                                  Total H  = 1.110124e+02
-                                  Total O  = 5.550622e+01
-
-----------------------------Distribution of species----------------------------
-
-                                               Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
-
-   H+              1.128e-07   1.000e-07    -6.948    -7.000    -0.052      0.00
-   OH-             1.336e-08   1.151e-08    -7.874    -7.939    -0.065     -6.05
-   H2O             5.551e+01   9.992e-01     1.744    -0.000     0.000     18.02
-Br            2.400e-02
-   Br-             2.400e-02   2.061e-02    -1.620    -1.686    -0.066     22.49
-H(0)          0.000e+00
-   H2              0.000e+00   0.000e+00   -42.949   -42.947     0.002     28.65
-K             2.400e-02
-   K+              2.400e-02   2.070e-02    -1.620    -1.684    -0.064      7.84
-O(0)          1.011e-15
-   O2              5.053e-16   5.081e-16   -15.296   -15.294     0.002     27.49
-
-------------------------------Saturation indices-------------------------------
-
-  Phase               SI** log IAP   log K(273 K,   1 atm)
-
-  H2(g)           -39.94    -42.95   -3.01  H2
-  H2O(g)           -2.21     -0.00    2.21  H2O
-  O2(g)           -12.64    -15.29   -2.66  O2
-
-**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
-  For ideal gases, phi = 1.
-
-Using solution 19.	24 mM KBr, initial temp 0C
-Using exchange 19.	
-
------------------------------Exchange composition------------------------------
-
-X                4.800e-02 mol
-
-	                               Equiv-    Equivalent      Log 
-	Species             Moles      alents      Fraction     Gamma
-
-	KX                4.800e-02   4.800e-02   1.000e+00    -0.000
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	Br                2.400e-02   2.400e-02
-	K                 2.400e-02   2.400e-02
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   7.000      Charge balance
-                                       pe  =  12.957      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,   0°C)  = 1804
-                          Density (g/cm³)  =   1.00197
-                               Volume (L)  =   1.00089
-                        Viscosity (mPa s)  =   1.78750
-                        Activity of water  =   0.999
-                 Ionic strength (mol/kgw)  =   2.400e-02
-                       Mass of water (kg)  =   1.000e+00
-                 Total alkalinity (eq/kg)  =  -9.945e-08
-                         Temperature (°C)  =   0.00
-                  Electrical balance (eq)  =   9.945e-08
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
-                               Iterations  =  13 (247 overall)
-                                  Total H  = 1.110124e+02
-                                  Total O  = 5.550622e+01
-
-----------------------------Distribution of species----------------------------
-
-                                               Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
-
-   H+              1.128e-07   1.000e-07    -6.948    -7.000    -0.052      0.00
-   OH-             1.336e-08   1.151e-08    -7.874    -7.939    -0.065     -6.05
-   H2O             5.551e+01   9.992e-01     1.744    -0.000     0.000     18.02
-Br            2.400e-02
-   Br-             2.400e-02   2.061e-02    -1.620    -1.686    -0.066     22.49
-H(0)          0.000e+00
-   H2              0.000e+00   0.000e+00   -42.949   -42.947     0.002     28.65
-K             2.400e-02
-   K+              2.400e-02   2.070e-02    -1.620    -1.684    -0.064      7.84
-O(0)          1.011e-15
-   O2              5.053e-16   5.081e-16   -15.296   -15.294     0.002     27.49
-
-------------------------------Saturation indices-------------------------------
-
-  Phase               SI** log IAP   log K(273 K,   1 atm)
-
-  H2(g)           -39.94    -42.95   -3.01  H2
-  H2O(g)           -2.21     -0.00    2.21  H2O
-  O2(g)           -12.64    -15.29   -2.66  O2
-
-**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
-  For ideal gases, phi = 1.
-
-Using solution 20.	24 mM KBr, initial temp 0C
-Using exchange 20.	
-
------------------------------Exchange composition------------------------------
-
-X                4.800e-02 mol
-
-	                               Equiv-    Equivalent      Log 
-	Species             Moles      alents      Fraction     Gamma
-
-	KX                4.800e-02   4.800e-02   1.000e+00    -0.000
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	Br                2.400e-02   2.400e-02
-	K                 2.400e-02   2.400e-02
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   7.000      Charge balance
-                                       pe  =  12.957      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,   0°C)  = 1804
-                          Density (g/cm³)  =   1.00197
-                               Volume (L)  =   1.00089
-                        Viscosity (mPa s)  =   1.78750
-                        Activity of water  =   0.999
-                 Ionic strength (mol/kgw)  =   2.400e-02
-                       Mass of water (kg)  =   1.000e+00
-                 Total alkalinity (eq/kg)  =  -9.945e-08
-                         Temperature (°C)  =   0.00
-                  Electrical balance (eq)  =   9.945e-08
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
-                               Iterations  =  13 (260 overall)
-                                  Total H  = 1.110124e+02
-                                  Total O  = 5.550622e+01
-
-----------------------------Distribution of species----------------------------
-
-                                               Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
-
-   H+              1.128e-07   1.000e-07    -6.948    -7.000    -0.052      0.00
-   OH-             1.336e-08   1.151e-08    -7.874    -7.939    -0.065     -6.05
-   H2O             5.551e+01   9.992e-01     1.744    -0.000     0.000     18.02
-Br            2.400e-02
-   Br-             2.400e-02   2.061e-02    -1.620    -1.686    -0.066     22.49
-H(0)          0.000e+00
-   H2              0.000e+00   0.000e+00   -42.949   -42.947     0.002     28.65
-K             2.400e-02
-   K+              2.400e-02   2.070e-02    -1.620    -1.684    -0.064      7.84
-O(0)          1.011e-15
-   O2              5.053e-16   5.081e-16   -15.296   -15.294     0.002     27.49
-
-------------------------------Saturation indices-------------------------------
-
-  Phase               SI** log IAP   log K(273 K,   1 atm)
-
-  H2(g)           -39.94    -42.95   -3.01  H2
-  H2O(g)           -2.21     -0.00    2.21  H2O
-  O2(g)           -12.64    -15.29   -2.66  O2
-
-**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
-  For ideal gases, phi = 1.
-
-Using solution 21.	24 mM KBr, initial temp 0C
-Using exchange 21.	
-
------------------------------Exchange composition------------------------------
-
-X                4.800e-02 mol
-
-	                               Equiv-    Equivalent      Log 
-	Species             Moles      alents      Fraction     Gamma
-
-	KX                4.800e-02   4.800e-02   1.000e+00    -0.000
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	Br                2.400e-02   2.400e-02
-	K                 2.400e-02   2.400e-02
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   7.000      Charge balance
-                                       pe  =  12.957      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,   0°C)  = 1804
-                          Density (g/cm³)  =   1.00197
-                               Volume (L)  =   1.00089
-                        Viscosity (mPa s)  =   1.78750
-                        Activity of water  =   0.999
-                 Ionic strength (mol/kgw)  =   2.400e-02
-                       Mass of water (kg)  =   1.000e+00
-                 Total alkalinity (eq/kg)  =  -9.945e-08
-                         Temperature (°C)  =   0.00
-                  Electrical balance (eq)  =   9.945e-08
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
-                               Iterations  =  13 (273 overall)
-                                  Total H  = 1.110124e+02
-                                  Total O  = 5.550622e+01
-
-----------------------------Distribution of species----------------------------
-
-                                               Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
-
-   H+              1.128e-07   1.000e-07    -6.948    -7.000    -0.052      0.00
-   OH-             1.336e-08   1.151e-08    -7.874    -7.939    -0.065     -6.05
-   H2O             5.551e+01   9.992e-01     1.744    -0.000     0.000     18.02
-Br            2.400e-02
-   Br-             2.400e-02   2.061e-02    -1.620    -1.686    -0.066     22.49
-H(0)          0.000e+00
-   H2              0.000e+00   0.000e+00   -42.949   -42.947     0.002     28.65
-K             2.400e-02
-   K+              2.400e-02   2.070e-02    -1.620    -1.684    -0.064      7.84
-O(0)          1.011e-15
-   O2              5.053e-16   5.081e-16   -15.296   -15.294     0.002     27.49
-
-------------------------------Saturation indices-------------------------------
-
-  Phase               SI** log IAP   log K(273 K,   1 atm)
-
-  H2(g)           -39.94    -42.95   -3.01  H2
-  H2O(g)           -2.21     -0.00    2.21  H2O
-  O2(g)           -12.64    -15.29   -2.66  O2
-
-**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
-  For ideal gases, phi = 1.
-
-Using solution 22.	24 mM KBr, initial temp 0C
-Using exchange 22.	
-
------------------------------Exchange composition------------------------------
-
-X                4.800e-02 mol
-
-	                               Equiv-    Equivalent      Log 
-	Species             Moles      alents      Fraction     Gamma
-
-	KX                4.800e-02   4.800e-02   1.000e+00    -0.000
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	Br                2.400e-02   2.400e-02
-	K                 2.400e-02   2.400e-02
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   7.000      Charge balance
-                                       pe  =  12.957      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,   0°C)  = 1804
-                          Density (g/cm³)  =   1.00197
-                               Volume (L)  =   1.00089
-                        Viscosity (mPa s)  =   1.78750
-                        Activity of water  =   0.999
-                 Ionic strength (mol/kgw)  =   2.400e-02
-                       Mass of water (kg)  =   1.000e+00
-                 Total alkalinity (eq/kg)  =  -9.945e-08
-                         Temperature (°C)  =   0.00
-                  Electrical balance (eq)  =   9.945e-08
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
-                               Iterations  =  13 (286 overall)
-                                  Total H  = 1.110124e+02
-                                  Total O  = 5.550622e+01
-
-----------------------------Distribution of species----------------------------
-
-                                               Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
-
-   H+              1.128e-07   1.000e-07    -6.948    -7.000    -0.052      0.00
-   OH-             1.336e-08   1.151e-08    -7.874    -7.939    -0.065     -6.05
-   H2O             5.551e+01   9.992e-01     1.744    -0.000     0.000     18.02
-Br            2.400e-02
-   Br-             2.400e-02   2.061e-02    -1.620    -1.686    -0.066     22.49
-H(0)          0.000e+00
-   H2              0.000e+00   0.000e+00   -42.949   -42.947     0.002     28.65
-K             2.400e-02
-   K+              2.400e-02   2.070e-02    -1.620    -1.684    -0.064      7.84
-O(0)          1.011e-15
-   O2              5.053e-16   5.081e-16   -15.296   -15.294     0.002     27.49
-
-------------------------------Saturation indices-------------------------------
-
-  Phase               SI** log IAP   log K(273 K,   1 atm)
-
-  H2(g)           -39.94    -42.95   -3.01  H2
-  H2O(g)           -2.21     -0.00    2.21  H2O
-  O2(g)           -12.64    -15.29   -2.66  O2
-
-**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
-  For ideal gases, phi = 1.
-
-Using solution 23.	24 mM KBr, initial temp 0C
-Using exchange 23.	
-
------------------------------Exchange composition------------------------------
-
-X                4.800e-02 mol
-
-	                               Equiv-    Equivalent      Log 
-	Species             Moles      alents      Fraction     Gamma
-
-	KX                4.800e-02   4.800e-02   1.000e+00    -0.000
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	Br                2.400e-02   2.400e-02
-	K                 2.400e-02   2.400e-02
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   7.000      Charge balance
-                                       pe  =  12.957      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,   0°C)  = 1804
-                          Density (g/cm³)  =   1.00197
-                               Volume (L)  =   1.00089
-                        Viscosity (mPa s)  =   1.78750
-                        Activity of water  =   0.999
-                 Ionic strength (mol/kgw)  =   2.400e-02
-                       Mass of water (kg)  =   1.000e+00
-                 Total alkalinity (eq/kg)  =  -9.945e-08
-                         Temperature (°C)  =   0.00
-                  Electrical balance (eq)  =   9.945e-08
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
-                               Iterations  =  13 (299 overall)
-                                  Total H  = 1.110124e+02
-                                  Total O  = 5.550622e+01
-
-----------------------------Distribution of species----------------------------
-
-                                               Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
-
-   H+              1.128e-07   1.000e-07    -6.948    -7.000    -0.052      0.00
-   OH-             1.336e-08   1.151e-08    -7.874    -7.939    -0.065     -6.05
-   H2O             5.551e+01   9.992e-01     1.744    -0.000     0.000     18.02
-Br            2.400e-02
-   Br-             2.400e-02   2.061e-02    -1.620    -1.686    -0.066     22.49
-H(0)          0.000e+00
-   H2              0.000e+00   0.000e+00   -42.949   -42.947     0.002     28.65
-K             2.400e-02
-   K+              2.400e-02   2.070e-02    -1.620    -1.684    -0.064      7.84
-O(0)          1.011e-15
-   O2              5.053e-16   5.081e-16   -15.296   -15.294     0.002     27.49
-
-------------------------------Saturation indices-------------------------------
-
-  Phase               SI** log IAP   log K(273 K,   1 atm)
-
-  H2(g)           -39.94    -42.95   -3.01  H2
-  H2O(g)           -2.21     -0.00    2.21  H2O
-  O2(g)           -12.64    -15.29   -2.66  O2
-
-**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
-  For ideal gases, phi = 1.
-
-Using solution 24.	24 mM KBr, initial temp 0C
-Using exchange 24.	
-
------------------------------Exchange composition------------------------------
-
-X                4.800e-02 mol
-
-	                               Equiv-    Equivalent      Log 
-	Species             Moles      alents      Fraction     Gamma
-
-	KX                4.800e-02   4.800e-02   1.000e+00    -0.000
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	Br                2.400e-02   2.400e-02
-	K                 2.400e-02   2.400e-02
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   7.000      Charge balance
-                                       pe  =  12.957      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,   0°C)  = 1804
-                          Density (g/cm³)  =   1.00197
-                               Volume (L)  =   1.00089
-                        Viscosity (mPa s)  =   1.78750
-                        Activity of water  =   0.999
-                 Ionic strength (mol/kgw)  =   2.400e-02
-                       Mass of water (kg)  =   1.000e+00
-                 Total alkalinity (eq/kg)  =  -9.945e-08
-                         Temperature (°C)  =   0.00
-                  Electrical balance (eq)  =   9.945e-08
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
-                               Iterations  =  13 (312 overall)
-                                  Total H  = 1.110124e+02
-                                  Total O  = 5.550622e+01
-
-----------------------------Distribution of species----------------------------
-
-                                               Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
-
-   H+              1.128e-07   1.000e-07    -6.948    -7.000    -0.052      0.00
-   OH-             1.336e-08   1.151e-08    -7.874    -7.939    -0.065     -6.05
-   H2O             5.551e+01   9.992e-01     1.744    -0.000     0.000     18.02
-Br            2.400e-02
-   Br-             2.400e-02   2.061e-02    -1.620    -1.686    -0.066     22.49
-H(0)          0.000e+00
-   H2              0.000e+00   0.000e+00   -42.949   -42.947     0.002     28.65
-K             2.400e-02
-   K+              2.400e-02   2.070e-02    -1.620    -1.684    -0.064      7.84
-O(0)          1.011e-15
-   O2              5.053e-16   5.081e-16   -15.296   -15.294     0.002     27.49
-
-------------------------------Saturation indices-------------------------------
-
-  Phase               SI** log IAP   log K(273 K,   1 atm)
-
-  H2(g)           -39.94    -42.95   -3.01  H2
-  H2O(g)           -2.21     -0.00    2.21  H2O
-  O2(g)           -12.64    -15.29   -2.66  O2
-
-**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
-  For ideal gases, phi = 1.
-
-Using solution 25.	24 mM KBr, initial temp 0C
-Using exchange 25.	
-
------------------------------Exchange composition------------------------------
-
-X                4.800e-02 mol
-
-	                               Equiv-    Equivalent      Log 
-	Species             Moles      alents      Fraction     Gamma
-
-	KX                4.800e-02   4.800e-02   1.000e+00    -0.000
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	Br                2.400e-02   2.400e-02
-	K                 2.400e-02   2.400e-02
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   7.000      Charge balance
-                                       pe  =  12.957      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,   0°C)  = 1804
-                          Density (g/cm³)  =   1.00197
-                               Volume (L)  =   1.00089
-                        Viscosity (mPa s)  =   1.78750
-                        Activity of water  =   0.999
-                 Ionic strength (mol/kgw)  =   2.400e-02
-                       Mass of water (kg)  =   1.000e+00
-                 Total alkalinity (eq/kg)  =  -9.945e-08
-                         Temperature (°C)  =   0.00
-                  Electrical balance (eq)  =   9.945e-08
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
-                               Iterations  =  13 (325 overall)
-                                  Total H  = 1.110124e+02
-                                  Total O  = 5.550622e+01
-
-----------------------------Distribution of species----------------------------
-
-                                               Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
-
-   H+              1.128e-07   1.000e-07    -6.948    -7.000    -0.052      0.00
-   OH-             1.336e-08   1.151e-08    -7.874    -7.939    -0.065     -6.05
-   H2O             5.551e+01   9.992e-01     1.744    -0.000     0.000     18.02
-Br            2.400e-02
-   Br-             2.400e-02   2.061e-02    -1.620    -1.686    -0.066     22.49
-H(0)          0.000e+00
-   H2              0.000e+00   0.000e+00   -42.949   -42.947     0.002     28.65
-K             2.400e-02
-   K+              2.400e-02   2.070e-02    -1.620    -1.684    -0.064      7.84
-O(0)          1.011e-15
-   O2              5.053e-16   5.081e-16   -15.296   -15.294     0.002     27.49
-
-------------------------------Saturation indices-------------------------------
-
-  Phase               SI** log IAP   log K(273 K,   1 atm)
-
-  H2(g)           -39.94    -42.95   -3.01  H2
-  H2O(g)           -2.21     -0.00    2.21  H2O
-  O2(g)           -12.64    -15.29   -2.66  O2
-
-**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
-  For ideal gases, phi = 1.
-
-Using solution 26.	24 mM KBr, initial temp 0C
-Using exchange 26.	
-
------------------------------Exchange composition------------------------------
-
-X                4.800e-02 mol
-
-	                               Equiv-    Equivalent      Log 
-	Species             Moles      alents      Fraction     Gamma
-
-	KX                4.800e-02   4.800e-02   1.000e+00    -0.000
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	Br                2.400e-02   2.400e-02
-	K                 2.400e-02   2.400e-02
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   7.000      Charge balance
-                                       pe  =  12.957      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,   0°C)  = 1804
-                          Density (g/cm³)  =   1.00197
-                               Volume (L)  =   1.00089
-                        Viscosity (mPa s)  =   1.78750
-                        Activity of water  =   0.999
-                 Ionic strength (mol/kgw)  =   2.400e-02
-                       Mass of water (kg)  =   1.000e+00
-                 Total alkalinity (eq/kg)  =  -9.945e-08
-                         Temperature (°C)  =   0.00
-                  Electrical balance (eq)  =   9.945e-08
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
-                               Iterations  =  13 (338 overall)
-                                  Total H  = 1.110124e+02
-                                  Total O  = 5.550622e+01
-
-----------------------------Distribution of species----------------------------
-
-                                               Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
-
-   H+              1.128e-07   1.000e-07    -6.948    -7.000    -0.052      0.00
-   OH-             1.336e-08   1.151e-08    -7.874    -7.939    -0.065     -6.05
-   H2O             5.551e+01   9.992e-01     1.744    -0.000     0.000     18.02
-Br            2.400e-02
-   Br-             2.400e-02   2.061e-02    -1.620    -1.686    -0.066     22.49
-H(0)          0.000e+00
-   H2              0.000e+00   0.000e+00   -42.949   -42.947     0.002     28.65
-K             2.400e-02
-   K+              2.400e-02   2.070e-02    -1.620    -1.684    -0.064      7.84
-O(0)          1.011e-15
-   O2              5.053e-16   5.081e-16   -15.296   -15.294     0.002     27.49
-
-------------------------------Saturation indices-------------------------------
-
-  Phase               SI** log IAP   log K(273 K,   1 atm)
-
-  H2(g)           -39.94    -42.95   -3.01  H2
-  H2O(g)           -2.21     -0.00    2.21  H2O
-  O2(g)           -12.64    -15.29   -2.66  O2
-
-**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
-  For ideal gases, phi = 1.
-
-Using solution 27.	24 mM KBr, initial temp 0C
-Using exchange 27.	
-
------------------------------Exchange composition------------------------------
-
-X                4.800e-02 mol
-
-	                               Equiv-    Equivalent      Log 
-	Species             Moles      alents      Fraction     Gamma
-
-	KX                4.800e-02   4.800e-02   1.000e+00    -0.000
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	Br                2.400e-02   2.400e-02
-	K                 2.400e-02   2.400e-02
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   7.000      Charge balance
-                                       pe  =  12.957      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,   0°C)  = 1804
-                          Density (g/cm³)  =   1.00197
-                               Volume (L)  =   1.00089
-                        Viscosity (mPa s)  =   1.78750
-                        Activity of water  =   0.999
-                 Ionic strength (mol/kgw)  =   2.400e-02
-                       Mass of water (kg)  =   1.000e+00
-                 Total alkalinity (eq/kg)  =  -9.945e-08
-                         Temperature (°C)  =   0.00
-                  Electrical balance (eq)  =   9.945e-08
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
-                               Iterations  =  13 (351 overall)
-                                  Total H  = 1.110124e+02
-                                  Total O  = 5.550622e+01
-
-----------------------------Distribution of species----------------------------
-
-                                               Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
-
-   H+              1.128e-07   1.000e-07    -6.948    -7.000    -0.052      0.00
-   OH-             1.336e-08   1.151e-08    -7.874    -7.939    -0.065     -6.05
-   H2O             5.551e+01   9.992e-01     1.744    -0.000     0.000     18.02
-Br            2.400e-02
-   Br-             2.400e-02   2.061e-02    -1.620    -1.686    -0.066     22.49
-H(0)          0.000e+00
-   H2              0.000e+00   0.000e+00   -42.949   -42.947     0.002     28.65
-K             2.400e-02
-   K+              2.400e-02   2.070e-02    -1.620    -1.684    -0.064      7.84
-O(0)          1.011e-15
-   O2              5.053e-16   5.081e-16   -15.296   -15.294     0.002     27.49
-
-------------------------------Saturation indices-------------------------------
-
-  Phase               SI** log IAP   log K(273 K,   1 atm)
-
-  H2(g)           -39.94    -42.95   -3.01  H2
-  H2O(g)           -2.21     -0.00    2.21  H2O
-  O2(g)           -12.64    -15.29   -2.66  O2
-
-**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
-  For ideal gases, phi = 1.
-
-Using solution 28.	24 mM KBr, initial temp 0C
-Using exchange 28.	
-
------------------------------Exchange composition------------------------------
-
-X                4.800e-02 mol
-
-	                               Equiv-    Equivalent      Log 
-	Species             Moles      alents      Fraction     Gamma
-
-	KX                4.800e-02   4.800e-02   1.000e+00    -0.000
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	Br                2.400e-02   2.400e-02
-	K                 2.400e-02   2.400e-02
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   7.000      Charge balance
-                                       pe  =  12.957      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,   0°C)  = 1804
-                          Density (g/cm³)  =   1.00197
-                               Volume (L)  =   1.00089
-                        Viscosity (mPa s)  =   1.78750
-                        Activity of water  =   0.999
-                 Ionic strength (mol/kgw)  =   2.400e-02
-                       Mass of water (kg)  =   1.000e+00
-                 Total alkalinity (eq/kg)  =  -9.945e-08
-                         Temperature (°C)  =   0.00
-                  Electrical balance (eq)  =   9.945e-08
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
-                               Iterations  =  13 (364 overall)
-                                  Total H  = 1.110124e+02
-                                  Total O  = 5.550622e+01
-
-----------------------------Distribution of species----------------------------
-
-                                               Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
-
-   H+              1.128e-07   1.000e-07    -6.948    -7.000    -0.052      0.00
-   OH-             1.336e-08   1.151e-08    -7.874    -7.939    -0.065     -6.05
-   H2O             5.551e+01   9.992e-01     1.744    -0.000     0.000     18.02
-Br            2.400e-02
-   Br-             2.400e-02   2.061e-02    -1.620    -1.686    -0.066     22.49
-H(0)          0.000e+00
-   H2              0.000e+00   0.000e+00   -42.949   -42.947     0.002     28.65
-K             2.400e-02
-   K+              2.400e-02   2.070e-02    -1.620    -1.684    -0.064      7.84
-O(0)          1.011e-15
-   O2              5.053e-16   5.081e-16   -15.296   -15.294     0.002     27.49
-
-------------------------------Saturation indices-------------------------------
-
-  Phase               SI** log IAP   log K(273 K,   1 atm)
-
-  H2(g)           -39.94    -42.95   -3.01  H2
-  H2O(g)           -2.21     -0.00    2.21  H2O
-  O2(g)           -12.64    -15.29   -2.66  O2
-
-**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
-  For ideal gases, phi = 1.
-
-Using solution 29.	24 mM KBr, initial temp 0C
-Using exchange 29.	
-
------------------------------Exchange composition------------------------------
-
-X                4.800e-02 mol
-
-	                               Equiv-    Equivalent      Log 
-	Species             Moles      alents      Fraction     Gamma
-
-	KX                4.800e-02   4.800e-02   1.000e+00    -0.000
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	Br                2.400e-02   2.400e-02
-	K                 2.400e-02   2.400e-02
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   7.000      Charge balance
-                                       pe  =  12.957      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,   0°C)  = 1804
-                          Density (g/cm³)  =   1.00197
-                               Volume (L)  =   1.00089
-                        Viscosity (mPa s)  =   1.78750
-                        Activity of water  =   0.999
-                 Ionic strength (mol/kgw)  =   2.400e-02
-                       Mass of water (kg)  =   1.000e+00
-                 Total alkalinity (eq/kg)  =  -9.945e-08
-                         Temperature (°C)  =   0.00
-                  Electrical balance (eq)  =   9.945e-08
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
-                               Iterations  =  13 (377 overall)
-                                  Total H  = 1.110124e+02
-                                  Total O  = 5.550622e+01
-
-----------------------------Distribution of species----------------------------
-
-                                               Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
-
-   H+              1.128e-07   1.000e-07    -6.948    -7.000    -0.052      0.00
-   OH-             1.336e-08   1.151e-08    -7.874    -7.939    -0.065     -6.05
-   H2O             5.551e+01   9.992e-01     1.744    -0.000     0.000     18.02
-Br            2.400e-02
-   Br-             2.400e-02   2.061e-02    -1.620    -1.686    -0.066     22.49
-H(0)          0.000e+00
-   H2              0.000e+00   0.000e+00   -42.949   -42.947     0.002     28.65
-K             2.400e-02
-   K+              2.400e-02   2.070e-02    -1.620    -1.684    -0.064      7.84
-O(0)          1.011e-15
-   O2              5.053e-16   5.081e-16   -15.296   -15.294     0.002     27.49
-
-------------------------------Saturation indices-------------------------------
-
-  Phase               SI** log IAP   log K(273 K,   1 atm)
-
-  H2(g)           -39.94    -42.95   -3.01  H2
-  H2O(g)           -2.21     -0.00    2.21  H2O
-  O2(g)           -12.64    -15.29   -2.66  O2
-
-**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
-  For ideal gases, phi = 1.
-
-Using solution 30.	24 mM KBr, initial temp 0C
-Using exchange 30.	
-
------------------------------Exchange composition------------------------------
-
-X                4.800e-02 mol
-
-	                               Equiv-    Equivalent      Log 
-	Species             Moles      alents      Fraction     Gamma
-
-	KX                4.800e-02   4.800e-02   1.000e+00    -0.000
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	Br                2.400e-02   2.400e-02
-	K                 2.400e-02   2.400e-02
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   7.000      Charge balance
-                                       pe  =  12.957      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,   0°C)  = 1804
-                          Density (g/cm³)  =   1.00197
-                               Volume (L)  =   1.00089
-                        Viscosity (mPa s)  =   1.78750
-                        Activity of water  =   0.999
-                 Ionic strength (mol/kgw)  =   2.400e-02
-                       Mass of water (kg)  =   1.000e+00
-                 Total alkalinity (eq/kg)  =  -9.945e-08
-                         Temperature (°C)  =   0.00
-                  Electrical balance (eq)  =   9.945e-08
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
-                               Iterations  =  13 (390 overall)
-                                  Total H  = 1.110124e+02
-                                  Total O  = 5.550622e+01
-
-----------------------------Distribution of species----------------------------
-
-                                               Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
-
-   H+              1.128e-07   1.000e-07    -6.948    -7.000    -0.052      0.00
-   OH-             1.336e-08   1.151e-08    -7.874    -7.939    -0.065     -6.05
-   H2O             5.551e+01   9.992e-01     1.744    -0.000     0.000     18.02
-Br            2.400e-02
-   Br-             2.400e-02   2.061e-02    -1.620    -1.686    -0.066     22.49
-H(0)          0.000e+00
-   H2              0.000e+00   0.000e+00   -42.949   -42.947     0.002     28.65
-K             2.400e-02
-   K+              2.400e-02   2.070e-02    -1.620    -1.684    -0.064      7.84
-O(0)          1.011e-15
-   O2              5.053e-16   5.081e-16   -15.296   -15.294     0.002     27.49
-
-------------------------------Saturation indices-------------------------------
-
-  Phase               SI** log IAP   log K(273 K,   1 atm)
-
-  H2(g)           -39.94    -42.95   -3.01  H2
-  H2O(g)           -2.21     -0.00    2.21  H2O
-  O2(g)           -12.64    -15.29   -2.66  O2
-
-**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
-  For ideal gases, phi = 1.
-
 WARNING: 
-Calculating implicit transport: 30 (mobile) cells, 1 shifts, 723 mixruns, max. mixf = 3.
+Calculating transport: 10 (mobile) cells, 1 shifts, 373 mixruns...
 
 
-Transport step   1. Multicomponent diffusion run 723.
+Transport step   1. Multicomponent diffusion run 373.
 
 Using solution 0.	Solution after simulation 4.
 
@@ -7323,33 +2768,32 @@ X                4.800e-02 mol
 	                               Equiv-    Equivalent      Log 
 	Species             Moles      alents      Fraction     Gamma
 
-	NaX               4.651e-02   4.651e-02   9.689e-01    -0.063
-	KX                1.493e-03   1.493e-03   3.111e-02     0.000
+	NaX               4.315e-02   4.315e-02   8.990e-01    -0.063
+	KX                4.847e-03   4.847e-03   1.010e-01     0.000
 
 -----------------------------Solution composition------------------------------
 
 	Elements           Molality       Moles
 
-	Br                5.009e-04   5.009e-04
-	Cl                2.337e-02   2.337e-02
-	K                 8.607e-04   8.607e-04
-	Na                2.301e-02   2.301e-02
+	Br                1.468e-03   1.468e-03
+	Cl                2.205e-02   2.205e-02
+	K                 2.719e-03   2.719e-03
+	Na                2.080e-02   2.080e-02
 
 ----------------------------Description of solution----------------------------
 
-                                       pH  =   7.009      Charge balance
-                                       pe  =  11.983      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  23°C)  = 2634
-                          Density (g/cm³)  =   0.99857
-                               Volume (L)  =   1.00286
-                        Viscosity (mPa s)  =   0.93620
+                                       pH  =   7.015      Charge balance
+                                       pe  =  12.225      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm,  22°C)  = 2564
+                          Density (g/cm³)  =   0.99893
+                               Volume (L)  =   1.00256
+                        Viscosity (mPa s)  =   0.96748
                         Activity of water  =   0.999
-                 Ionic strength (mol/kgw)  =   2.387e-02
+                 Ionic strength (mol/kgw)  =   2.352e-02
                        Mass of water (kg)  =   1.000e+00
-                 Total alkalinity (eq/kg)  =  -9.009e-09
-                         Temperature (°C)  =  22.92
-                           Pressure (atm)  =  1.00
-                  Electrical balance (eq)  =   9.972e-08
+                 Total alkalinity (eq/kg)  =  -1.672e-08
+                         Temperature (°C)  =  21.53
+                  Electrical balance (eq)  =   1.018e-07
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
                                Iterations  =   2
                                   Total H  = 1.110124e+02
@@ -7360,32 +2804,32 @@ X                4.800e-02 mol
                                                Log       Log       Log    mole V
    Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
-   H+              1.109e-07   9.797e-08    -6.955    -7.009    -0.054      0.00
-   OH-             1.026e-07   8.798e-08    -6.989    -7.056    -0.067     -4.05
-   H2O             5.551e+01   9.992e-01     1.744    -0.000     0.000     18.06
-Br            5.009e-04
-   Br-             5.009e-04   4.281e-04    -3.300    -3.368    -0.068     24.57
-Cl            2.337e-02
-   Cl-             2.337e-02   2.008e-02    -1.631    -1.697    -0.066     18.12
-   HCl             6.705e-10   6.864e-10    -9.174    -9.163     0.010     (0)  
+   H+              1.092e-07   9.656e-08    -6.962    -7.015    -0.054      0.00
+   OH-             9.314e-08   7.998e-08    -7.031    -7.097    -0.066     -4.12
+   H2O             5.551e+01   9.992e-01     1.744    -0.000     0.000     18.05
+Br            1.468e-03
+   Br-             1.468e-03   1.257e-03    -2.833    -2.901    -0.068     24.50
+Cl            2.205e-02
+   Cl-             2.205e-02   1.897e-02    -1.657    -1.722    -0.065     18.07
+   HCl             6.302e-10   6.449e-10    -9.201    -9.191     0.010     (0)  
 H(0)          0.000e+00
-   H2              0.000e+00   0.000e+00   -41.128   -41.126     0.002     28.61
-K             8.607e-04
-   K+              8.607e-04   7.388e-04    -3.065    -3.131    -0.066      9.04
-Na            2.301e-02
-   Na+             2.301e-02   1.990e-02    -1.638    -1.701    -0.063     -1.41
-O(0)          3.126e-11
-   O2              1.563e-11   1.572e-11   -10.806   -10.804     0.002     30.23
+   H2              0.000e+00   0.000e+00   -41.617   -41.615     0.002     28.61
+K             2.719e-03
+   K+              2.719e-03   2.337e-03    -2.566    -2.631    -0.066      8.99
+Na            2.080e-02
+   Na+             2.080e-02   1.801e-02    -1.682    -1.744    -0.063     -1.50
+O(0)          1.031e-10
+   O2              5.156e-11   5.184e-11   -10.288   -10.285     0.002     30.12
 
 ------------------------------Saturation indices-------------------------------
 
-  Phase               SI** log IAP   log K(296 K,   1 atm)
+  Phase               SI** log IAP   log K(294 K,   1 atm)
 
-  H2(g)           -38.03    -41.13   -3.10  H2
-  H2O(g)           -1.56     -0.00    1.56  H2O
-  Halite           -4.97     -3.40    1.57  NaCl
-  O2(g)            -7.93    -10.80   -2.88  O2
-  Sylvite          -5.72     -4.83    0.89  KCl
+  H2(g)           -38.52    -41.61   -3.09  H2
+  H2O(g)           -1.59     -0.00    1.59  H2O
+  Halite           -5.03     -3.47    1.57  NaCl
+  O2(g)            -7.42    -10.29   -2.87  O2
+  Sylvite          -5.24     -4.35    0.88  KCl
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -7406,33 +2850,32 @@ X                4.800e-02 mol
 	                               Equiv-    Equivalent      Log 
 	Species             Moles      alents      Fraction     Gamma
 
-	NaX               4.341e-02   4.341e-02   9.044e-01    -0.063
-	KX                4.590e-03   4.590e-03   9.563e-02     0.000
+	NaX               3.173e-02   3.173e-02   6.611e-01    -0.061
+	KX                1.627e-02   1.627e-02   3.389e-01     0.000
 
 -----------------------------Solution composition------------------------------
 
 	Elements           Molality       Moles
 
-	Br                1.489e-03   1.489e-03
-	Cl                2.212e-02   2.212e-02
-	K                 2.587e-03   2.587e-03
-	Na                2.102e-02   2.102e-02
+	Br                4.424e-03   4.424e-03
+	Cl                1.815e-02   1.815e-02
+	K                 8.416e-03   8.416e-03
+	Na                1.416e-02   1.416e-02
 
 ----------------------------Description of solution----------------------------
 
-                                       pH  =   7.025      Charge balance
-                                       pe  =  12.267      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  21°C)  = 2530
-                          Density (g/cm³)  =   0.99910
-                               Volume (L)  =   1.00239
-                        Viscosity (mPa s)  =   0.98472
+                                       pH  =   7.043      Charge balance
+                                       pe  =  12.789      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm,  16°C)  = 2304
+                          Density (g/cm³)  =   1.00010
+                               Volume (L)  =   1.00155
+                        Viscosity (mPa s)  =   1.10687
                         Activity of water  =   0.999
-                 Ionic strength (mol/kgw)  =   2.361e-02
+                 Ionic strength (mol/kgw)  =   2.258e-02
                        Mass of water (kg)  =   1.000e+00
-                 Total alkalinity (eq/kg)  =  -1.733e-08
-                         Temperature (°C)  =  20.79
-                           Pressure (atm)  =  1.00
-                  Electrical balance (eq)  =   1.008e-07
+                 Total alkalinity (eq/kg)  =  -3.923e-08
+                         Temperature (°C)  =  16.09
+                  Electrical balance (eq)  =   1.002e-07
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
                                Iterations  =   2
                                   Total H  = 1.110124e+02
@@ -7443,32 +2886,32 @@ X                4.800e-02 mol
                                                Log       Log       Log    mole V
    Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
-   H+              1.067e-07   9.431e-08    -6.972    -7.025    -0.054      0.00
-   OH-             8.998e-08   7.727e-08    -7.046    -7.112    -0.066     -4.15
-   H2O             5.551e+01   9.992e-01     1.744    -0.000     0.000     18.05
-Br            1.489e-03
-   Br-             1.489e-03   1.274e-03    -2.827    -2.895    -0.068     24.46
-Cl            2.212e-02
-   Cl-             2.212e-02   1.903e-02    -1.655    -1.721    -0.065     18.05
-   HCl             6.200e-10   6.345e-10    -9.208    -9.198     0.010     (0)  
+   H+              1.023e-07   9.067e-08    -6.990    -7.043    -0.052      0.00
+   OH-             6.356e-08   5.480e-08    -7.197    -7.261    -0.064     -4.43
+   H2O             5.551e+01   9.992e-01     1.744    -0.000     0.000     18.04
+Br            4.424e-03
+   Br-             4.424e-03   3.802e-03    -2.354    -2.420    -0.066     24.16
+Cl            1.815e-02
+   Cl-             1.815e-02   1.568e-02    -1.741    -1.805    -0.064     17.84
+   HCl             5.062e-10   5.175e-10    -9.296    -9.286     0.010     (0)  
 H(0)          0.000e+00
-   H2              0.000e+00   0.000e+00   -41.718   -41.715     0.002     28.61
-K             2.587e-03
-   K+              2.587e-03   2.223e-03    -2.587    -2.653    -0.066      8.97
-Na            2.102e-02
-   Na+             2.102e-02   1.820e-02    -1.677    -1.740    -0.063     -1.54
-O(0)          9.366e-11
-   O2              4.683e-11   4.709e-11   -10.329   -10.327     0.002     30.05
+   H2              0.000e+00   0.000e+00   -42.776   -42.774     0.002     28.62
+K             8.416e-03
+   K+              8.416e-03   7.261e-03    -2.075    -2.139    -0.064      8.78
+Na            1.416e-02
+   Na+             1.416e-02   1.231e-02    -1.849    -1.910    -0.061     -1.84
+O(0)          3.178e-10
+   O2              1.589e-10   1.597e-10    -9.799    -9.797     0.002     29.62
 
 ------------------------------Saturation indices-------------------------------
 
-  Phase               SI** log IAP   log K(293 K,   1 atm)
+  Phase               SI** log IAP   log K(289 K,   1 atm)
 
-  H2(g)           -38.63    -41.72   -3.09  H2
-  H2O(g)           -1.61     -0.00    1.61  H2O
-  Halite           -5.03     -3.46    1.57  NaCl
-  O2(g)            -7.47    -10.33   -2.86  O2
-  Sylvite          -5.25     -4.37    0.88  KCl
+  H2(g)           -39.70    -42.77   -3.08  H2
+  H2O(g)           -1.74     -0.00    1.74  H2O
+  Halite           -5.28     -3.71    1.56  NaCl
+  O2(g)            -6.97     -9.80   -2.82  O2
+  Sylvite          -4.80     -3.94    0.85  KCl
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -7489,33 +2932,32 @@ X                4.800e-02 mol
 	                               Equiv-    Equivalent      Log 
 	Species             Moles      alents      Fraction     Gamma
 
-	NaX               4.017e-02   4.017e-02   8.369e-01    -0.062
-	KX                7.827e-03   7.827e-03   1.631e-01     0.000
+	KX                2.914e-02   2.914e-02   6.071e-01     0.000
+	NaX               1.886e-02   1.886e-02   3.929e-01    -0.060
 
 -----------------------------Solution composition------------------------------
 
 	Elements           Molality       Moles
 
-	Br                2.450e-03   2.450e-03
-	Cl                2.090e-02   2.090e-02
-	K                 4.311e-03   4.311e-03
-	Na                1.904e-02   1.904e-02
+	Br                7.490e-03   7.490e-03
+	Cl                1.435e-02   1.435e-02
+	K                 1.400e-02   1.400e-02
+	Na                7.840e-03   7.840e-03
 
 ----------------------------Description of solution----------------------------
 
-                                       pH  =   7.040      Charge balance
-                                       pe  =  12.487      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  19°C)  = 2429
-                          Density (g/cm³)  =   0.99956
-                               Volume (L)  =   1.00198
-                        Viscosity (mPa s)  =   1.03639
+                                       pH  =   7.059      Charge balance
+                                       pe  =  13.313      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm,  11°C)  = 2066
+                          Density (g/cm³)  =   1.00094
+                               Volume (L)  =   1.00090
+                        Viscosity (mPa s)  =   1.27974
                         Activity of water  =   0.999
-                 Ionic strength (mol/kgw)  =   2.335e-02
+                 Ionic strength (mol/kgw)  =   2.184e-02
                        Mass of water (kg)  =   1.000e+00
-                 Total alkalinity (eq/kg)  =  -2.501e-08
-                         Temperature (°C)  =  18.70
-                           Pressure (atm)  =  1.00
-                  Electrical balance (eq)  =   1.002e-07
+                 Total alkalinity (eq/kg)  =  -5.732e-08
+                         Temperature (°C)  =  10.72
+                  Electrical balance (eq)  =   9.993e-08
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
                                Iterations  =   2
                                   Total H  = 1.110124e+02
@@ -7526,32 +2968,32 @@ X                4.800e-02 mol
                                                Log       Log       Log    mole V
    Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
-   H+              1.030e-07   9.115e-08    -6.987    -7.040    -0.053      0.00
-   OH-             7.859e-08   6.756e-08    -7.105    -7.170    -0.066     -4.27
-   H2O             5.551e+01   9.992e-01     1.744    -0.000     0.000     18.04
-Br            2.450e-03
-   Br-             2.450e-03   2.100e-03    -2.611    -2.678    -0.067     24.34
-Cl            2.090e-02
-   Cl-             2.090e-02   1.800e-02    -1.680    -1.745    -0.065     17.96
-   HCl             5.745e-10   5.878e-10    -9.241    -9.231     0.010     (0)  
+   H+              9.835e-08   8.738e-08    -7.007    -7.059    -0.051      0.00
+   OH-             4.144e-08   3.584e-08    -7.383    -7.446    -0.063     -4.83
+   H2O             5.551e+01   9.993e-01     1.744    -0.000     0.000     18.02
+Br            7.490e-03
+   Br-             7.490e-03   6.458e-03    -2.126    -2.190    -0.064     23.73
+Cl            1.435e-02
+   Cl-             1.435e-02   1.243e-02    -1.843    -1.906    -0.062     17.52
+   HCl             4.002e-10   4.088e-10    -9.398    -9.388     0.009     (0)  
 H(0)          0.000e+00
-   H2              0.000e+00   0.000e+00   -42.178   -42.176     0.002     28.61
-K             4.311e-03
-   K+              4.311e-03   3.709e-03    -2.365    -2.431    -0.065      8.89
-Na            1.904e-02
-   Na+             1.904e-02   1.650e-02    -1.720    -1.782    -0.062     -1.67
-O(0)          1.558e-10
-   O2              7.789e-11   7.831e-11   -10.109   -10.106     0.002     29.87
+   H2              0.000e+00   0.000e+00   -43.831   -43.829     0.002     28.62
+K             1.400e-02
+   K+              1.400e-02   1.212e-02    -1.854    -1.917    -0.063      8.52
+Na            7.840e-03
+   Na+             7.840e-03   6.832e-03    -2.106    -2.165    -0.060     -2.25
+O(0)          5.419e-10
+   O2              2.710e-10   2.723e-10    -9.567    -9.565     0.002     29.03
 
 ------------------------------Saturation indices-------------------------------
 
-  Phase               SI** log IAP   log K(291 K,   1 atm)
+  Phase               SI** log IAP   log K(283 K,   1 atm)
 
-  H2(g)           -39.09    -42.18   -3.08  H2
-  H2O(g)           -1.67     -0.00    1.67  H2O
-  Halite           -5.09     -3.53    1.56  NaCl
-  O2(g)            -7.26    -10.11   -2.84  O2
-  Sylvite          -5.04     -4.18    0.87  KCl
+  H2(g)           -40.77    -43.83   -3.06  H2
+  H2O(g)           -1.89     -0.00    1.89  H2O
+  Halite           -5.63     -4.07    1.56  NaCl
+  O2(g)            -6.79     -9.56   -2.77  O2
+  Sylvite          -4.65     -3.82    0.83  KCl
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -7572,33 +3014,32 @@ X                4.800e-02 mol
 	                               Equiv-    Equivalent      Log 
 	Species             Moles      alents      Fraction     Gamma
 
-	NaX               3.683e-02   3.683e-02   7.673e-01    -0.062
-	KX                1.117e-02   1.117e-02   2.327e-01     0.000
+	KX                3.971e-02   3.971e-02   8.274e-01     0.000
+	NaX               8.286e-03   8.286e-03   1.726e-01    -0.059
 
 -----------------------------Solution composition------------------------------
 
 	Elements           Molality       Moles
 
-	Br                3.385e-03   3.385e-03
-	Cl                1.972e-02   1.972e-02
-	K                 6.015e-03   6.015e-03
-	Na                1.709e-02   1.709e-02
+	Br                1.068e-02   1.068e-02
+	Cl                1.093e-02   1.093e-02
+	K                 1.829e-02   1.829e-02
+	Na                3.309e-03   3.309e-03
 
 ----------------------------Description of solution----------------------------
 
-                                       pH  =   7.053      Charge balance
-                                       pe  =  12.686      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  17°C)  = 2333
-                          Density (g/cm³)  =   0.99997
-                               Volume (L)  =   1.00163
-                        Viscosity (mPa s)  =   1.09077
+                                       pH  =   7.065      Charge balance
+                                       pe  =  13.763      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm,   6°C)  = 1889
+                          Density (g/cm³)  =   1.00139
+                               Volume (L)  =   1.00064
+                        Viscosity (mPa s)  =   1.46185
                         Activity of water  =   0.999
-                 Ionic strength (mol/kgw)  =   2.310e-02
+                 Ionic strength (mol/kgw)  =   2.160e-02
                        Mass of water (kg)  =   1.000e+00
-                 Total alkalinity (eq/kg)  =  -3.205e-08
-                         Temperature (°C)  =  16.67
-                           Pressure (atm)  =  1.00
-                  Electrical balance (eq)  =   1.001e-07
+                 Total alkalinity (eq/kg)  =  -6.914e-08
+                         Temperature (°C)  =   6.19
+                  Electrical balance (eq)  =   9.964e-08
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
                                Iterations  =   2
                                   Total H  = 1.110124e+02
@@ -7609,32 +3050,32 @@ X                4.800e-02 mol
                                                Log       Log       Log    mole V
    Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
-   H+              9.996e-08   8.851e-08    -7.000    -7.053    -0.053      0.00
-   OH-             6.844e-08   5.891e-08    -7.165    -7.230    -0.065     -4.39
-   H2O             5.551e+01   9.992e-01     1.744    -0.000     0.000     18.04
-Br            3.385e-03
-   Br-             3.385e-03   2.904e-03    -2.470    -2.537    -0.067     24.20
-Cl            1.972e-02
-   Cl-             1.972e-02   1.700e-02    -1.705    -1.770    -0.064     17.87
-   HCl             5.336e-10   5.458e-10    -9.273    -9.263     0.010     (0)  
+   H+              9.674e-08   8.605e-08    -7.014    -7.065    -0.051      0.00
+   OH-             2.791e-08   2.418e-08    -7.554    -7.617    -0.062     -5.27
+   H2O             5.551e+01   9.993e-01     1.744    -0.000     0.000     18.02
+Br            1.068e-02
+   Br-             1.068e-02   9.222e-03    -1.972    -2.035    -0.064     23.28
+Cl            1.093e-02
+   Cl-             1.093e-02   9.481e-03    -1.962    -2.023    -0.062     17.16
+   HCl             3.092e-10   3.159e-10    -9.510    -9.501     0.009     (0)  
 H(0)          0.000e+00
-   H2              0.000e+00   0.000e+00   -42.594   -42.592     0.002     28.62
-K             6.015e-03
-   K+              6.015e-03   5.182e-03    -2.221    -2.286    -0.065      8.80
-Na            1.709e-02
-   Na+             1.709e-02   1.482e-02    -1.767    -1.829    -0.062     -1.80
-O(0)          2.174e-10
-   O2              1.087e-10   1.093e-10    -9.964    -9.961     0.002     29.67
+   H2              0.000e+00   0.000e+00   -44.722   -44.720     0.002     28.63
+K             1.829e-02
+   K+              1.829e-02   1.586e-02    -1.738    -1.800    -0.062      8.26
+Na            3.309e-03
+   Na+             3.309e-03   2.888e-03    -2.480    -2.539    -0.059     -2.66
+O(0)          7.563e-10
+   O2              3.781e-10   3.800e-10    -9.422    -9.420     0.002     28.46
 
 ------------------------------Saturation indices-------------------------------
 
-  Phase               SI** log IAP   log K(289 K,   1 atm)
+  Phase               SI** log IAP   log K(279 K,   1 atm)
 
-  H2(g)           -39.51    -42.59   -3.08  H2
-  H2O(g)           -1.72     -0.00    1.72  H2O
-  Halite           -5.16     -3.60    1.56  NaCl
-  O2(g)            -7.13     -9.96   -2.83  O2
-  Sylvite          -4.91     -4.06    0.86  KCl
+  H2(g)           -41.68    -44.72   -3.04  H2
+  H2O(g)           -2.02     -0.00    2.02  H2O
+  Halite           -6.12     -4.56    1.55  NaCl
+  O2(g)            -6.69     -9.42   -2.73  O2
+  Sylvite          -4.62     -3.82    0.80  KCl
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -7655,33 +3096,32 @@ X                4.800e-02 mol
 	                               Equiv-    Equivalent      Log 
 	Species             Moles      alents      Fraction     Gamma
 
-	NaX               3.341e-02   3.341e-02   6.961e-01    -0.061
-	KX                1.459e-02   1.459e-02   3.039e-01     0.000
+	KX                4.530e-02   4.530e-02   9.438e-01     0.000
+	NaX               2.700e-03   2.700e-03   5.625e-02    -0.059
 
 -----------------------------Solution composition------------------------------
 
 	Elements           Molality       Moles
 
-	Br                4.291e-03   4.291e-03
-	Cl                1.857e-02   1.857e-02
-	K                 7.684e-03   7.684e-03
-	Na                1.518e-02   1.518e-02
+	Br                1.388e-02   1.388e-02
+	Cl                8.013e-03   8.013e-03
+	K                 2.082e-02   2.082e-02
+	Na                1.075e-03   1.075e-03
 
 ----------------------------Description of solution----------------------------
 
-                                       pH  =   7.064      Charge balance
-                                       pe  =  12.874      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  15°C)  = 2242
-                          Density (g/cm³)  =   1.00032
-                               Volume (L)  =   1.00133
-                        Viscosity (mPa s)  =   1.14723
+                                       pH  =   7.068      Charge balance
+                                       pe  =  14.080      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm,   3°C)  = 1788
+                          Density (g/cm³)  =   1.00158
+                               Volume (L)  =   1.00065
+                        Viscosity (mPa s)  =   1.61216
                         Activity of water  =   0.999
-                 Ionic strength (mol/kgw)  =   2.286e-02
+                 Ionic strength (mol/kgw)  =   2.189e-02
                        Mass of water (kg)  =   1.000e+00
-                 Total alkalinity (eq/kg)  =  -3.840e-08
-                         Temperature (°C)  =  14.73
-                           Pressure (atm)  =  1.00
-                  Electrical balance (eq)  =   1.000e-07
+                 Total alkalinity (eq/kg)  =  -7.547e-08
+                         Temperature (°C)  =   3.09
+                  Electrical balance (eq)  =   9.935e-08
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
                                Iterations  =   2
                                   Total H  = 1.110124e+02
@@ -7692,32 +3132,32 @@ X                4.800e-02 mol
                                                Log       Log       Log    mole V
    Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
-   H+              9.746e-08   8.636e-08    -7.011    -7.064    -0.052      0.00
-   OH-             5.955e-08   5.132e-08    -7.225    -7.290    -0.065     -4.52
-   H2O             5.551e+01   9.992e-01     1.744    -0.000     0.000     18.03
-Br            4.291e-03
-   Br-             4.291e-03   3.686e-03    -2.367    -2.433    -0.066     24.06
-Cl            1.857e-02
-   Cl-             1.857e-02   1.603e-02    -1.731    -1.795    -0.064     17.76
-   HCl             4.970e-10   5.083e-10    -9.304    -9.294     0.010     (0)  
+   H+              9.621e-08   8.557e-08    -7.017    -7.068    -0.051      0.00
+   OH-             2.097e-08   1.816e-08    -7.678    -7.741    -0.062     -5.63
+   H2O             5.551e+01   9.993e-01     1.744    -0.000     0.000     18.02
+Br            1.388e-02
+   Br-             1.388e-02   1.198e-02    -1.858    -1.921    -0.064     22.91
+Cl            8.013e-03
+   Cl-             8.013e-03   6.951e-03    -2.096    -2.158    -0.062     16.87
+   HCl             2.298e-10   2.348e-10    -9.639    -9.629     0.009     (0)  
 H(0)          0.000e+00
-   H2              0.000e+00   0.000e+00   -42.981   -42.979     0.002     28.62
-K             7.684e-03
-   K+              7.684e-03   6.627e-03    -2.114    -2.179    -0.064      8.72
-Na            1.518e-02
-   Na+             1.518e-02   1.318e-02    -1.819    -1.880    -0.061     -1.94
-O(0)          2.784e-10
-   O2              1.392e-10   1.399e-10    -9.856    -9.854     0.002     29.48
+   H2              0.000e+00   0.000e+00   -45.345   -45.343     0.002     28.64
+K             2.082e-02
+   K+              2.082e-02   1.804e-02    -1.682    -1.744    -0.062      8.06
+Na            1.075e-03
+   Na+             1.075e-03   9.384e-04    -2.968    -3.028    -0.059     -2.98
+O(0)          9.363e-10
+   O2              4.682e-10   4.705e-10    -9.330    -9.327     0.002     28.00
 
 ------------------------------Saturation indices-------------------------------
 
-  Phase               SI** log IAP   log K(287 K,   1 atm)
+  Phase               SI** log IAP   log K(276 K,   1 atm)
 
-  H2(g)           -39.91    -42.98   -3.07  H2
-  H2O(g)           -1.78     -0.00    1.78  H2O
-  Halite           -5.24     -3.68    1.56  NaCl
-  O2(g)            -7.04     -9.85   -2.81  O2
-  Sylvite          -4.82     -3.97    0.85  KCl
+  H2(g)           -42.32    -45.34   -3.03  H2
+  H2O(g)           -2.12     -0.00    2.11  H2O
+  Halite           -6.74     -5.19    1.55  NaCl
+  O2(g)            -6.63     -9.33   -2.69  O2
+  Sylvite          -4.68     -3.90    0.78  KCl
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -7738,33 +3178,32 @@ X                4.800e-02 mol
 	                               Equiv-    Equivalent      Log 
 	Species             Moles      alents      Fraction     Gamma
 
-	NaX               2.997e-02   2.997e-02   6.243e-01    -0.061
-	KX                1.803e-02   1.803e-02   3.757e-01     0.000
+	KX                4.730e-02   4.730e-02   9.854e-01     0.000
+	NaX               7.029e-04   7.029e-04   1.464e-02    -0.060
 
 -----------------------------Solution composition------------------------------
 
 	Elements           Molality       Moles
 
-	Br                5.168e-03   5.168e-03
-	Cl                1.747e-02   1.747e-02
-	K                 9.300e-03   9.300e-03
-	Na                1.334e-02   1.334e-02
+	Br                1.678e-02   1.678e-02
+	Cl                5.626e-03   5.626e-03
+	K                 2.212e-02   2.212e-02
+	Na                2.847e-04   2.847e-04
 
 ----------------------------Description of solution----------------------------
 
-                                       pH  =   7.072      Charge balance
-                                       pe  =  13.050      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  13°C)  = 2158
-                          Density (g/cm³)  =   1.00061
-                               Volume (L)  =   1.00110
-                        Viscosity (mPa s)  =   1.20503
+                                       pH  =   7.068      Charge balance
+                                       pe  =  14.262      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm,   1°C)  = 1751
+                          Density (g/cm³)  =   1.00168
+                               Volume (L)  =   1.00073
+                        Viscosity (mPa s)  =   1.70747
                         Activity of water  =   0.999
-                 Ionic strength (mol/kgw)  =   2.264e-02
+                 Ionic strength (mol/kgw)  =   2.241e-02
                        Mass of water (kg)  =   1.000e+00
-                 Total alkalinity (eq/kg)  =  -4.405e-08
-                         Temperature (°C)  =  12.90
-                           Pressure (atm)  =  1.00
-                  Electrical balance (eq)  =   9.996e-08
+                 Total alkalinity (eq/kg)  =  -7.855e-08
+                         Temperature (°C)  =   1.35
+                  Electrical balance (eq)  =   9.910e-08
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
                                Iterations  =   2
                                   Total H  = 1.110124e+02
@@ -7775,32 +3214,32 @@ X                4.800e-02 mol
                                                Log       Log       Log    mole V
    Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
-   H+              9.548e-08   8.467e-08    -7.020    -7.072    -0.052      0.00
-   OH-             5.189e-08   4.476e-08    -7.285    -7.349    -0.064     -4.65
-   H2O             5.551e+01   9.992e-01     1.744    -0.000     0.000     18.03
-Br            5.168e-03
-   Br-             5.168e-03   4.444e-03    -2.287    -2.352    -0.066     23.92
-Cl            1.747e-02
-   Cl-             1.747e-02   1.510e-02    -1.758    -1.821    -0.063     17.66
-   HCl             4.643e-10   4.747e-10    -9.333    -9.324     0.010     (0)  
+   H+              9.617e-08   8.547e-08    -7.017    -7.068    -0.051      0.00
+   OH-             1.777e-08   1.538e-08    -7.750    -7.813    -0.063     -5.86
+   H2O             5.551e+01   9.992e-01     1.744    -0.000     0.000     18.02
+Br            1.678e-02
+   Br-             1.678e-02   1.447e-02    -1.775    -1.839    -0.064     22.68
+Cl            5.626e-03
+   Cl-             5.626e-03   4.876e-03    -2.250    -2.312    -0.062     16.69
+   HCl             1.626e-10   1.663e-10    -9.789    -9.779     0.010     (0)  
 H(0)          0.000e+00
-   H2              0.000e+00   0.000e+00   -43.343   -43.341     0.002     28.62
-K             9.300e-03
-   K+              9.300e-03   8.028e-03    -2.032    -2.095    -0.064      8.63
-Na            1.334e-02
-   Na+             1.334e-02   1.160e-02    -1.875    -1.936    -0.061     -2.07
-O(0)          3.385e-10
-   O2              1.692e-10   1.701e-10    -9.771    -9.769     0.002     29.28
+   H2              0.000e+00   0.000e+00   -45.702   -45.700     0.002     28.64
+K             2.212e-02
+   K+              2.212e-02   1.916e-02    -1.655    -1.718    -0.063      7.94
+Na            2.847e-04
+   Na+             2.847e-04   2.482e-04    -3.546    -3.605    -0.060     -3.18
+O(0)          1.066e-09
+   O2              5.330e-10   5.358e-10    -9.273    -9.271     0.002     27.72
 
 ------------------------------Saturation indices-------------------------------
 
-  Phase               SI** log IAP   log K(286 K,   1 atm)
+  Phase               SI** log IAP   log K(274 K,   1 atm)
 
-  H2(g)           -40.28    -43.34   -3.07  H2
-  H2O(g)           -1.83     -0.00    1.83  H2O
-  Halite           -5.32     -3.76    1.56  NaCl
-  O2(g)            -6.98     -9.77   -2.79  O2
-  Sylvite          -4.75     -3.92    0.84  KCl
+  H2(g)           -42.68    -45.70   -3.02  H2
+  H2O(g)           -2.17     -0.00    2.17  H2O
+  Halite           -7.47     -5.92    1.55  NaCl
+  O2(g)            -6.60     -9.27   -2.67  O2
+  Sylvite          -4.80     -4.03    0.77  KCl
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -7821,33 +3260,32 @@ X                4.800e-02 mol
 	                               Equiv-    Equivalent      Log 
 	Species             Moles      alents      Fraction     Gamma
 
-	NaX               2.654e-02   2.654e-02   5.530e-01    -0.060
-	KX                2.146e-02   2.146e-02   4.470e-01     0.000
+	KX                4.784e-02   4.784e-02   9.967e-01     0.000
+	NaX               1.567e-04   1.567e-04   3.264e-03    -0.060
 
 -----------------------------Solution composition------------------------------
 
 	Elements           Molality       Moles
 
-	Br                6.018e-03   6.018e-03
-	Cl                1.642e-02   1.642e-02
-	K                 1.085e-02   1.085e-02
-	Na                1.159e-02   1.159e-02
+	Br                1.911e-02   1.911e-02
+	Cl                3.791e-03   3.791e-03
+	K                 2.284e-02   2.284e-02
+	Na                6.468e-05   6.468e-05
 
 ----------------------------Description of solution----------------------------
 
-                                       pH  =   7.079      Charge balance
-                                       pe  =  13.216      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  11°C)  = 2080
-                          Density (g/cm³)  =   1.00084
-                               Volume (L)  =   1.00091
-                        Viscosity (mPa s)  =   1.26331
+                                       pH  =   7.067      Charge balance
+                                       pe  =  14.352      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm,   1°C)  = 1748
+                          Density (g/cm³)  =   1.00175
+                               Volume (L)  =   1.00080
+                        Viscosity (mPa s)  =   1.75568
                         Activity of water  =   0.999
-                 Ionic strength (mol/kgw)  =   2.244e-02
+                 Ionic strength (mol/kgw)  =   2.290e-02
                        Mass of water (kg)  =   1.000e+00
-                 Total alkalinity (eq/kg)  =  -4.903e-08
-                         Temperature (°C)  =  11.19
-                           Pressure (atm)  =  1.00
-                  Electrical balance (eq)  =   9.990e-08
+                 Total alkalinity (eq/kg)  =  -8.018e-08
+                         Temperature (°C)  =   0.53
+                  Electrical balance (eq)  =   9.886e-08
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
                                Iterations  =   2
                                   Total H  = 1.110124e+02
@@ -7858,32 +3296,32 @@ X                4.800e-02 mol
                                                Log       Log       Log    mole V
    Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
-   H+              9.396e-08   8.338e-08    -7.027    -7.079    -0.052      0.00
-   OH-             4.536e-08   3.916e-08    -7.343    -7.407    -0.064     -4.79
+   H+              9.645e-08   8.566e-08    -7.016    -7.067    -0.052      0.00
+   OH-             1.638e-08   1.416e-08    -7.786    -7.849    -0.063     -5.98
    H2O             5.551e+01   9.992e-01     1.744    -0.000     0.000     18.02
-Br            6.018e-03
-   Br-             6.018e-03   5.179e-03    -2.221    -2.286    -0.065     23.78
-Cl            1.642e-02
-   Cl-             1.642e-02   1.420e-02    -1.785    -1.848    -0.063     17.55
-   HCl             4.348e-10   4.445e-10    -9.362    -9.352     0.010     (0)  
+Br            1.911e-02
+   Br-             1.911e-02   1.646e-02    -1.719    -1.783    -0.065     22.56
+Cl            3.791e-03
+   Cl-             3.791e-03   3.282e-03    -2.421    -2.484    -0.063     16.59
+   HCl             1.102e-10   1.127e-10    -9.958    -9.948     0.010     (0)  
 H(0)          0.000e+00
-   H2              0.000e+00   0.000e+00   -43.679   -43.677     0.002     28.62
-K             1.085e-02
-   K+              1.085e-02   9.372e-03    -1.965    -2.028    -0.063      8.55
-Na            1.159e-02
-   Na+             1.159e-02   1.009e-02    -1.936    -1.996    -0.060     -2.21
-O(0)          3.976e-10
-   O2              1.988e-10   1.998e-10    -9.702    -9.699     0.002     29.09
+   H2              0.000e+00   0.000e+00   -45.875   -45.873     0.002     28.64
+K             2.284e-02
+   K+              2.284e-02   1.975e-02    -1.641    -1.704    -0.063      7.88
+Na            6.468e-05
+   Na+             6.468e-05   5.633e-05    -4.189    -4.249    -0.060     -3.28
+O(0)          1.146e-09
+   O2              5.732e-10   5.763e-10    -9.242    -9.239     0.002     27.58
 
 ------------------------------Saturation indices-------------------------------
 
-  Phase               SI** log IAP   log K(284 K,   1 atm)
+  Phase               SI** log IAP   log K(273 K,   1 atm)
 
-  H2(g)           -40.62    -43.68   -3.06  H2
-  H2O(g)           -1.88     -0.00    1.88  H2O
-  Halite           -5.40     -3.84    1.56  NaCl
-  O2(g)            -6.92     -9.70   -2.78  O2
-  Sylvite          -4.70     -3.88    0.83  KCl
+  H2(g)           -42.86    -45.87   -3.01  H2
+  H2O(g)           -2.19     -0.00    2.19  H2O
+  Halite           -8.28     -6.73    1.55  NaCl
+  O2(g)            -6.57     -9.24   -2.66  O2
+  Sylvite          -4.96     -4.19    0.77  KCl
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -7904,33 +3342,32 @@ X                4.800e-02 mol
 	                               Equiv-    Equivalent      Log 
 	Species             Moles      alents      Fraction     Gamma
 
-	KX                2.480e-02   2.480e-02   5.167e-01     0.000
-	NaX               2.320e-02   2.320e-02   4.833e-01    -0.060
+	KX                4.797e-02   4.797e-02   9.994e-01     0.000
+	NaX               3.110e-05   3.110e-05   6.480e-04    -0.060
 
 -----------------------------Solution composition------------------------------
 
 	Elements           Molality       Moles
 
-	Br                6.839e-03   6.839e-03
-	Cl                1.542e-02   1.542e-02
-	K                 1.231e-02   1.231e-02
-	Na                9.954e-03   9.954e-03
+	Br                2.078e-02   2.078e-02
+	Cl                2.497e-03   2.497e-03
+	K                 2.327e-02   2.327e-02
+	Na                1.303e-05   1.303e-05
 
 ----------------------------Description of solution----------------------------
 
-                                       pH  =   7.084      Charge balance
-                                       pe  =  13.370      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  10°C)  = 2011
-                          Density (g/cm³)  =   1.00102
-                               Volume (L)  =   1.00078
-                        Viscosity (mPa s)  =   1.32113
+                                       pH  =   7.066      Charge balance
+                                       pe  =  14.391      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm,   0°C)  = 1759
+                          Density (g/cm³)  =   1.00182
+                               Volume (L)  =   1.00084
+                        Viscosity (mPa s)  =   1.77619
                         Activity of water  =   0.999
-                 Ionic strength (mol/kgw)  =   2.226e-02
+                 Ionic strength (mol/kgw)  =   2.328e-02
                        Mass of water (kg)  =   1.000e+00
-                 Total alkalinity (eq/kg)  =  -5.337e-08
-                         Temperature (°C)  =   9.62
-                           Pressure (atm)  =  1.00
-                  Electrical balance (eq)  =   9.984e-08
+                 Total alkalinity (eq/kg)  =  -8.111e-08
+                         Temperature (°C)  =   0.19
+                  Electrical balance (eq)  =   9.860e-08
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
                                Iterations  =   2
                                   Total H  = 1.110124e+02
@@ -7941,32 +3378,32 @@ X                4.800e-02 mol
                                                Log       Log       Log    mole V
    Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
-   H+              9.284e-08   8.243e-08    -7.032    -7.084    -0.052      0.00
-   OH-             3.987e-08   3.446e-08    -7.399    -7.463    -0.063     -4.93
+   H+              9.684e-08   8.595e-08    -7.014    -7.066    -0.052      0.00
+   OH-             1.581e-08   1.365e-08    -7.801    -7.865    -0.064     -6.03
    H2O             5.551e+01   9.992e-01     1.744    -0.000     0.000     18.02
-Br            6.839e-03
-   Br-             6.839e-03   5.891e-03    -2.165    -2.230    -0.065     23.63
-Cl            1.542e-02
-   Cl-             1.542e-02   1.335e-02    -1.812    -1.875    -0.063     17.44
-   HCl             4.081e-10   4.171e-10    -9.389    -9.380     0.009     (0)  
+Br            2.078e-02
+   Br-             2.078e-02   1.788e-02    -1.682    -1.748    -0.065     22.51
+Cl            2.497e-03
+   Cl-             2.497e-03   2.159e-03    -2.603    -2.666    -0.063     16.55
+   HCl             7.290e-11   7.459e-11   -10.137   -10.127     0.010     (0)  
 H(0)          0.000e+00
-   H2              0.000e+00   0.000e+00   -43.990   -43.988     0.002     28.63
-K             1.231e-02
-   K+              1.231e-02   1.064e-02    -1.910    -1.973    -0.063      8.46
-Na            9.954e-03
-   Na+             9.954e-03   8.668e-03    -2.002    -2.062    -0.060     -2.34
-O(0)          4.554e-10
-   O2              2.277e-10   2.289e-10    -9.643    -9.640     0.002     28.90
+   H2              0.000e+00   0.000e+00   -45.948   -45.946     0.002     28.65
+K             2.327e-02
+   K+              2.327e-02   2.010e-02    -1.633    -1.697    -0.063      7.85
+Na            1.303e-05
+   Na+             1.303e-05   1.134e-05    -4.885    -4.945    -0.060     -3.32
+O(0)          1.190e-09
+   O2              5.952e-10   5.984e-10    -9.225    -9.223     0.002     27.52
 
 ------------------------------Saturation indices-------------------------------
 
-  Phase               SI** log IAP   log K(282 K,   1 atm)
+  Phase               SI** log IAP   log K(273 K,   1 atm)
 
-  H2(g)           -40.93    -43.99   -3.05  H2
-  H2O(g)           -1.92     -0.00    1.92  H2O
-  Halite           -5.49     -3.94    1.56  NaCl
-  O2(g)            -6.88     -9.64   -2.76  O2
-  Sylvite          -4.67     -3.85    0.82  KCl
+  H2(g)           -42.93    -45.95   -3.01  H2
+  H2O(g)           -2.20     -0.00    2.20  H2O
+  Halite           -9.16     -7.61    1.55  NaCl
+  O2(g)            -6.56     -9.22   -2.66  O2
+  Sylvite          -5.13     -4.36    0.76  KCl
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -7987,35 +3424,34 @@ X                4.800e-02 mol
 	                               Equiv-    Equivalent      Log 
 	Species             Moles      alents      Fraction     Gamma
 
-	KX                2.801e-02   2.801e-02   5.836e-01     0.000
-	NaX               1.999e-02   1.999e-02   4.164e-01    -0.060
+	KX                4.799e-02   4.799e-02   9.999e-01    -0.000
+	NaX               5.623e-06   5.623e-06   1.172e-04    -0.061
 
 -----------------------------Solution composition------------------------------
 
 	Elements           Molality       Moles
 
-	Br                7.634e-03   7.634e-03
-	Cl                1.448e-02   1.448e-02
-	K                 1.367e-02   1.367e-02
-	Na                8.441e-03   8.441e-03
+	Br                2.183e-02   2.183e-02
+	Cl                1.689e-03   1.689e-03
+	K                 2.351e-02   2.351e-02
+	Na                2.379e-06   2.379e-06
 
 ----------------------------Description of solution----------------------------
 
-                                       pH  =   7.087      Charge balance
-                                       pe  =  13.512      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,   8°C)  = 1949
-                          Density (g/cm³)  =   1.00116
-                               Volume (L)  =   1.00069
-                        Viscosity (mPa s)  =   1.37753
+                                       pH  =   7.064      Charge balance
+                                       pe  =  14.406      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm,   0°C)  = 1771
+                          Density (g/cm³)  =   1.00186
+                               Volume (L)  =   1.00086
+                        Viscosity (mPa s)  =   1.78379
                         Activity of water  =   0.999
-                 Ionic strength (mol/kgw)  =   2.211e-02
+                 Ionic strength (mol/kgw)  =   2.352e-02
                        Mass of water (kg)  =   1.000e+00
-                 Total alkalinity (eq/kg)  =  -5.712e-08
-                         Temperature (°C)  =   8.18
-                           Pressure (atm)  =  1.00
-                  Electrical balance (eq)  =   9.978e-08
+                 Total alkalinity (eq/kg)  =  -8.165e-08
+                         Temperature (°C)  =   0.06
+                  Electrical balance (eq)  =   9.833e-08
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
-                               Iterations  =   2
+                               Iterations  =   3
                                   Total H  = 1.110124e+02
                                   Total O  = 5.550622e+01
 
@@ -8024,32 +3460,32 @@ X                4.800e-02 mol
                                                Log       Log       Log    mole V
    Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
-   H+              9.205e-08   8.177e-08    -7.036    -7.087    -0.051      0.00
-   OH-             3.531e-08   3.053e-08    -7.452    -7.515    -0.063     -5.06
+   H+              9.717e-08   8.621e-08    -7.012    -7.064    -0.052      0.00
+   OH-             1.557e-08   1.344e-08    -7.808    -7.872    -0.064     -6.04
    H2O             5.551e+01   9.992e-01     1.744    -0.000     0.000     18.02
-Br            7.634e-03
-   Br-             7.634e-03   6.581e-03    -2.117    -2.182    -0.064     23.49
-Cl            1.448e-02
-   Cl-             1.448e-02   1.254e-02    -1.839    -1.902    -0.062     17.33
-   HCl             3.837e-10   3.921e-10    -9.416    -9.407     0.009     (0)  
+Br            2.183e-02
+   Br-             2.183e-02   1.877e-02    -1.661    -1.726    -0.065     22.50
+Cl            1.689e-03
+   Cl-             1.689e-03   1.459e-03    -2.772    -2.836    -0.063     16.54
+   HCl             4.945e-11   5.060e-11   -10.306   -10.296     0.010     (0)  
 H(0)          0.000e+00
-   H2              0.000e+00   0.000e+00   -44.274   -44.272     0.002     28.63
-K             1.367e-02
-   K+              1.367e-02   1.183e-02    -1.864    -1.927    -0.063      8.38
-Na            8.441e-03
-   Na+             8.441e-03   7.355e-03    -2.074    -2.133    -0.060     -2.47
-O(0)          5.119e-10
-   O2              2.560e-10   2.573e-10    -9.592    -9.590     0.002     28.72
+   H2              0.000e+00   0.000e+00   -45.976   -45.974     0.002     28.65
+K             2.351e-02
+   K+              2.351e-02   2.030e-02    -1.629    -1.692    -0.064      7.84
+Na            2.379e-06
+   Na+             2.379e-06   2.069e-06    -5.624    -5.684    -0.061     -3.33
+O(0)          1.212e-09
+   O2              6.059e-10   6.092e-10    -9.218    -9.215     0.002     27.50
 
 ------------------------------Saturation indices-------------------------------
 
-  Phase               SI** log IAP   log K(281 K,   1 atm)
+  Phase               SI** log IAP   log K(273 K,   1 atm)
 
-  H2(g)           -41.22    -44.27   -3.05  H2
-  H2O(g)           -1.96     -0.00    1.96  H2O
-  Halite           -5.59     -4.04    1.56  NaCl
-  O2(g)            -6.84     -9.59   -2.75  O2
-  Sylvite          -4.64     -3.83    0.81  KCl
+  H2(g)           -42.96    -45.97   -3.01  H2
+  H2O(g)           -2.21     -0.00    2.21  H2O
+  Halite          -10.07     -8.52    1.55  NaCl
+  O2(g)            -6.56     -9.22   -2.66  O2
+  Sylvite          -5.29     -4.53    0.76  KCl
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -8061,7 +3497,7 @@ Mixture 10.
 
 	  0.000e+00 Solution 9	Solution after simulation 4.                           
 	  1.000e+00 Solution 10	Solution after simulation 4.                           
-	  0.000e+00 Solution 11	Solution after simulation 4.                           
+	  0.000e+00 Solution 11	24 mM KBr, initial temp 0C                             
 
 -----------------------------Exchange composition------------------------------
 
@@ -8070,35 +3506,34 @@ X                4.800e-02 mol
 	                               Equiv-    Equivalent      Log 
 	Species             Moles      alents      Fraction     Gamma
 
-	KX                3.103e-02   3.103e-02   6.465e-01     0.000
-	NaX               1.697e-02   1.697e-02   3.535e-01    -0.060
+	KX                4.800e-02   4.800e-02   1.000e+00     0.000
+	NaX               1.066e-06   1.066e-06   2.220e-05    -0.061
 
 -----------------------------Solution composition------------------------------
 
 	Elements           Molality       Moles
 
-	Br                8.403e-03   8.403e-03
-	Cl                1.359e-02   1.359e-02
-	K                 1.493e-02   1.493e-02
-	Na                7.066e-03   7.066e-03
+	Br                2.233e-02   2.233e-02
+	Cl                1.304e-03   1.304e-03
+	K                 2.363e-02   2.363e-02
+	Na                4.529e-07   4.529e-07
 
 ----------------------------Description of solution----------------------------
 
-                                       pH  =   7.090      Charge balance
-                                       pe  =  13.641      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,   7°C)  = 1895
-                          Density (g/cm³)  =   1.00127
-                               Volume (L)  =   1.00063
-                        Viscosity (mPa s)  =   1.43158
+                                       pH  =   7.064      Charge balance
+                                       pe  =  14.412      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm,   0°C)  = 1777
+                          Density (g/cm³)  =   1.00189
+                               Volume (L)  =   1.00087
+                        Viscosity (mPa s)  =   1.78613
                         Activity of water  =   0.999
-                 Ionic strength (mol/kgw)  =   2.199e-02
+                 Ionic strength (mol/kgw)  =   2.363e-02
                        Mass of water (kg)  =   1.000e+00
-                 Total alkalinity (eq/kg)  =  -6.032e-08
-                         Temperature (°C)  =   6.89
-                           Pressure (atm)  =  1.00
-                  Electrical balance (eq)  =   9.972e-08
+                 Total alkalinity (eq/kg)  =  -8.190e-08
+                         Temperature (°C)  =   0.02
+                  Electrical balance (eq)  =   9.887e-08
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
-                               Iterations  =   2
+                               Iterations  =   3
                                   Total H  = 1.110124e+02
                                   Total O  = 5.550622e+01
 
@@ -8107,81 +3542,107 @@ X                4.800e-02 mol
                                                Log       Log       Log    mole V
    Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
-   H+              9.151e-08   8.132e-08    -7.039    -7.090    -0.051      0.00
-   OH-             3.155e-08   2.730e-08    -7.501    -7.564    -0.063     -5.19
-   H2O             5.551e+01   9.993e-01     1.744    -0.000     0.000     18.02
-Br            8.403e-03
-   Br-             8.403e-03   7.248e-03    -2.076    -2.140    -0.064     23.36
-Cl            1.359e-02
-   Cl-             1.359e-02   1.178e-02    -1.867    -1.929    -0.062     17.23
-   HCl             3.613e-10   3.692e-10    -9.442    -9.433     0.009     (0)  
+   H+              9.735e-08   8.636e-08    -7.012    -7.064    -0.052      0.00
+   OH-             1.549e-08   1.336e-08    -7.810    -7.874    -0.064     -6.05
+   H2O             5.551e+01   9.992e-01     1.744    -0.000     0.000     18.02
+Br            2.233e-02
+   Br-             2.233e-02   1.919e-02    -1.651    -1.717    -0.066     22.49
+Cl            1.304e-03
+   Cl-             1.304e-03   1.127e-03    -2.885    -2.948    -0.063     16.54
+   HCl             3.824e-11   3.913e-11   -10.418   -10.407     0.010     (0)  
 H(0)          0.000e+00
-   H2              0.000e+00   0.000e+00   -44.531   -44.528     0.002     28.63
-K             1.493e-02
-   K+              1.493e-02   1.292e-02    -1.826    -1.889    -0.063      8.31
-Na            7.066e-03
-   Na+             7.066e-03   6.160e-03    -2.151    -2.210    -0.060     -2.59
-O(0)          5.669e-10
-   O2              2.835e-10   2.849e-10    -9.548    -9.545     0.002     28.55
+   H2              0.000e+00   0.000e+00   -45.985   -45.983     0.002     28.65
+K             2.363e-02
+   K+              2.363e-02   2.040e-02    -1.627    -1.690    -0.064      7.84
+Na            4.529e-07
+   Na+             4.529e-07   3.938e-07    -6.344    -6.405    -0.061     -3.34
+O(0)          1.221e-09
+   O2              6.103e-10   6.136e-10    -9.214    -9.212     0.002     27.49
 
 ------------------------------Saturation indices-------------------------------
 
-  Phase               SI** log IAP   log K(280 K,   1 atm)
+  Phase               SI** log IAP   log K(273 K,   1 atm)
 
-  H2(g)           -41.49    -44.53   -3.04  H2
-  H2O(g)           -2.00     -0.00    2.00  H2O
-  Halite           -5.69     -4.14    1.55  NaCl
-  O2(g)            -6.81     -9.55   -2.73  O2
-  Sylvite          -4.62     -3.82    0.80  KCl
+  H2(g)           -42.97    -45.98   -3.01  H2
+  H2O(g)           -2.21     -0.00    2.21  H2O
+  Halite          -10.90     -9.35    1.55  NaCl
+  O2(g)            -6.55     -9.21   -2.66  O2
+  Sylvite          -5.40     -4.64    0.76  KCl
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
 
-Using mix 11.	
-Using exchange 11.	Exchange assemblage after simulation 4.
+------------------
+End of simulation.
+------------------
 
-Mixture 11.	
+------------------------------------
+Reading input data for simulation 5.
+------------------------------------
 
-	  0.000e+00 Solution 10	Solution after simulation 4.                           
-	  1.000e+00 Solution 11	Solution after simulation 4.                           
-	  0.000e+00 Solution 12	Solution after simulation 4.                           
+	copy cell 31 1-30
+	USER_GRAPH 1
+	 -connect_simulations false
+	END
+------------------
+End of simulation.
+------------------
 
------------------------------Exchange composition------------------------------
+------------------------------------
+Reading input data for simulation 6.
+------------------------------------
 
-X                4.800e-02 mol
+	TRANSPORT
+	shifts 1
+	   multi_d true 2.33e-9 1 0.05 0 false # will give the traditional results when tc = 25 throughout
+	   thermal_diffusion  3.0 2.33e-9  # define the diffusion coefficient for heat equal to Na
+	   implicit true 3 -12             # max_mixf = 3, min_dif_LM = -12
+	USER_GRAPH 1 Example 12b
+WARNING: No porosities were read; used the value 1.00e+00 from -multi_D.
+------------------------------------
+Column data retained from former run
+------------------------------------
 
-	                               Equiv-    Equivalent      Log 
-	Species             Moles      alents      Fraction     Gamma
+	   -headings MultiD&Visc&Implicit:Na Cl TC
+	   -start
+	  10 x = DIST
+	  20 PLOT_XY x, TOT("Na")*1000, symbol = XCross, line_width = 0, symbol_size = 9, color = Red
+	  30 PLOT_XY x, TOT("Cl")*1000, symbol = XCross, line_width = 0, symbol_size = 9, color = Green
+	  40 PLOT_XY x, TC,             symbol = XCross, line_width = 0, symbol_size = 9, y-axis 2, color = Blue
+	END
+------------------------------------
+Beginning of transport calculations.
+------------------------------------
 
-	KX                3.381e-02   3.381e-02   7.045e-01     0.000
-	NaX               1.419e-02   1.419e-02   2.955e-01    -0.059
+-------------------------------
+Equilibrating initial solutions
+-------------------------------
+
+Using solution 0.	Solution after simulation 4.
 
 -----------------------------Solution composition------------------------------
 
 	Elements           Molality       Moles
 
-	Br                9.147e-03   9.147e-03
-	Cl                1.275e-02   1.275e-02
-	K                 1.606e-02   1.606e-02
-	Na                5.837e-03   5.837e-03
+	Cl                2.400e-02   2.400e-02
+	Na                2.400e-02   2.400e-02
 
 ----------------------------Description of solution----------------------------
 
-                                       pH  =   7.091      Charge balance
-                                       pe  =  13.757      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,   6°C)  = 1849
-                          Density (g/cm³)  =   1.00134
-                               Volume (L)  =   1.00060
-                        Viscosity (mPa s)  =   1.48246
+                                       pH  =   7.000      Charge balance
+                                       pe  =   4.000      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm,  24°C)  = 2687
+                          Density (g/cm³)  =   0.99829
+                               Volume (L)  =   1.00312
+                        Viscosity (mPa s)  =   0.91317
                         Activity of water  =   0.999
-                 Ionic strength (mol/kgw)  =   2.190e-02
+                 Ionic strength (mol/kgw)  =   2.400e-02
                        Mass of water (kg)  =   1.000e+00
-                 Total alkalinity (eq/kg)  =  -6.302e-08
-                         Temperature (°C)  =   5.75
-                           Pressure (atm)  =  1.00
-                  Electrical balance (eq)  =   9.967e-08
+                 Total alkalinity (eq/kg)  =  -4.679e-09
+                         Temperature (°C)  =  24.00
+                  Electrical balance (eq)  =   4.679e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
-                               Iterations  =   2
+                               Iterations  =   0
                                   Total H  = 1.110124e+02
                                   Total O  = 5.550622e+01
 
@@ -8190,44 +3651,33 @@ X                4.800e-02 mol
                                                Log       Log       Log    mole V
    Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
-   H+              9.115e-08   8.104e-08    -7.040    -7.091    -0.051      0.00
-   OH-             2.847e-08   2.465e-08    -7.546    -7.608    -0.063     -5.32
-   H2O             5.551e+01   9.993e-01     1.744    -0.000     0.000     18.02
-Br            9.147e-03
-   Br-             9.147e-03   7.894e-03    -2.039    -2.103    -0.064     23.23
-Cl            1.275e-02
-   Cl-             1.275e-02   1.106e-02    -1.894    -1.956    -0.062     17.13
-   HCl             3.405e-10   3.478e-10    -9.468    -9.459     0.009     (0)  
-H(0)          0.000e+00
-   H2              0.000e+00   0.000e+00   -44.760   -44.758     0.002     28.63
-K             1.606e-02
-   K+              1.606e-02   1.391e-02    -1.794    -1.857    -0.062      8.24
-Na            5.837e-03
-   Na+             5.837e-03   5.091e-03    -2.234    -2.293    -0.059     -2.70
-O(0)          6.202e-10
-   O2              3.101e-10   3.116e-10    -9.509    -9.506     0.002     28.39
+   H+              1.133e-07   1.000e-07    -6.946    -7.000    -0.054      0.00
+   OH-             1.093e-07   9.367e-08    -6.961    -7.028    -0.067     -4.01
+   H2O             5.551e+01   9.992e-01     1.744    -0.000     0.000     18.06
+Cl            2.400e-02
+   Cl-             2.400e-02   2.061e-02    -1.620    -1.686    -0.066     18.16
+   HCl             6.977e-10   7.143e-10    -9.156    -9.146     0.010     (0)  
+H(0)          1.422e-25
+   H2              7.111e-26   7.151e-26   -25.148   -25.146     0.002     28.61
+Na            2.400e-02
+   Na+             2.400e-02   2.074e-02    -1.620    -1.683    -0.063     -1.36
+O(0)          0.000e+00
+   O2              0.000e+00   0.000e+00   -42.416   -42.413     0.002     30.32
 
 ------------------------------Saturation indices-------------------------------
 
-  Phase               SI** log IAP   log K(278 K,   1 atm)
+  Phase               SI** log IAP   log K(297 K,   1 atm)
 
-  H2(g)           -41.72    -44.76   -3.04  H2
-  H2O(g)           -2.04     -0.00    2.03  H2O
-  Halite           -5.80     -4.25    1.55  NaCl
-  O2(g)            -6.78     -9.51   -2.72  O2
-  Sylvite          -4.61     -3.81    0.80  KCl
+  H2(g)           -22.05    -25.15   -3.10  H2
+  H2O(g)           -1.53     -0.00    1.53  H2O
+  Halite           -4.94     -3.37    1.57  NaCl
+  O2(g)           -39.53    -42.41   -2.89  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
 
-Using mix 12.	
-Using exchange 12.	Exchange assemblage after simulation 4.
-
-Mixture 12.	
-
-	  0.000e+00 Solution 11	Solution after simulation 4.                           
-	  1.000e+00 Solution 12	Solution after simulation 4.                           
-	  0.000e+00 Solution 13	Solution after simulation 4.                           
+Using solution 1.	24 mM KBr, initial temp 0C
+Using exchange 1.	
 
 -----------------------------Exchange composition------------------------------
 
@@ -8236,32 +3686,761 @@ X                4.800e-02 mol
 	                               Equiv-    Equivalent      Log 
 	Species             Moles      alents      Fraction     Gamma
 
-	KX                3.632e-02   3.632e-02   7.567e-01     0.000
-	NaX               1.168e-02   1.168e-02   2.433e-01    -0.059
+	KX                4.800e-02   4.800e-02   1.000e+00    -0.000
 
 -----------------------------Solution composition------------------------------
 
 	Elements           Molality       Moles
 
-	Br                9.867e-03   9.867e-03
-	Cl                1.197e-02   1.197e-02
-	K                 1.708e-02   1.708e-02
-	Na                4.758e-03   4.758e-03
+	Br                2.400e-02   2.400e-02
+	K                 2.400e-02   2.400e-02
 
 ----------------------------Description of solution----------------------------
 
-                                       pH  =   7.092      Charge balance
-                                       pe  =  13.860      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,   5°C)  = 1809
-                          Density (g/cm³)  =   1.00140
-                               Volume (L)  =   1.00059
-                        Viscosity (mPa s)  =   1.52948
+                                       pH  =   7.000      Charge balance
+                                       pe  =  12.957      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm,   0°C)  = 1805
+                          Density (g/cm³)  =   1.00197
+                               Volume (L)  =   1.00089
+                        Viscosity (mPa s)  =   1.78740
                         Activity of water  =   0.999
-                 Ionic strength (mol/kgw)  =   2.183e-02
+                 Ionic strength (mol/kgw)  =   2.400e-02
                        Mass of water (kg)  =   1.000e+00
-                 Total alkalinity (eq/kg)  =  -6.529e-08
-                         Temperature (°C)  =   4.75
-                           Pressure (atm)  =  1.00
+                 Total alkalinity (eq/kg)  =  -9.945e-08
+                         Temperature (°C)  =   0.00
+                  Electrical balance (eq)  =   9.945e-08
+ Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
+                               Iterations  =  13
+                                  Total H  = 1.110124e+02
+                                  Total O  = 5.550622e+01
+
+----------------------------Distribution of species----------------------------
+
+                                               Log       Log       Log    mole V
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
+
+   H+              1.128e-07   1.000e-07    -6.948    -7.000    -0.052      0.00
+   OH-             1.336e-08   1.151e-08    -7.874    -7.939    -0.065     -6.05
+   H2O             5.551e+01   9.992e-01     1.744    -0.000     0.000     18.02
+Br            2.400e-02
+   Br-             2.400e-02   2.061e-02    -1.620    -1.686    -0.066     22.49
+H(0)          0.000e+00
+   H2              0.000e+00   0.000e+00   -42.949   -42.947     0.002     28.65
+K             2.400e-02
+   K+              2.400e-02   2.070e-02    -1.620    -1.684    -0.064      7.84
+O(0)          1.011e-15
+   O2              5.053e-16   5.081e-16   -15.296   -15.294     0.002     27.49
+
+------------------------------Saturation indices-------------------------------
+
+  Phase               SI** log IAP   log K(273 K,   1 atm)
+
+  H2(g)           -39.94    -42.95   -3.01  H2
+  H2O(g)           -2.21     -0.00    2.21  H2O
+  O2(g)           -12.64    -15.29   -2.66  O2
+
+**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
+  For ideal gases, phi = 1.
+
+Using solution 2.	24 mM KBr, initial temp 0C
+Using exchange 2.	
+
+-----------------------------Exchange composition------------------------------
+
+X                4.800e-02 mol
+
+	                               Equiv-    Equivalent      Log 
+	Species             Moles      alents      Fraction     Gamma
+
+	KX                4.800e-02   4.800e-02   1.000e+00    -0.000
+
+-----------------------------Solution composition------------------------------
+
+	Elements           Molality       Moles
+
+	Br                2.400e-02   2.400e-02
+	K                 2.400e-02   2.400e-02
+
+----------------------------Description of solution----------------------------
+
+                                       pH  =   7.000      Charge balance
+                                       pe  =  12.957      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm,   0°C)  = 1805
+                          Density (g/cm³)  =   1.00197
+                               Volume (L)  =   1.00089
+                        Viscosity (mPa s)  =   1.78740
+                        Activity of water  =   0.999
+                 Ionic strength (mol/kgw)  =   2.400e-02
+                       Mass of water (kg)  =   1.000e+00
+                 Total alkalinity (eq/kg)  =  -9.945e-08
+                         Temperature (°C)  =   0.00
+                  Electrical balance (eq)  =   9.945e-08
+ Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
+                               Iterations  =  13 (26 overall)
+                                  Total H  = 1.110124e+02
+                                  Total O  = 5.550622e+01
+
+----------------------------Distribution of species----------------------------
+
+                                               Log       Log       Log    mole V
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
+
+   H+              1.128e-07   1.000e-07    -6.948    -7.000    -0.052      0.00
+   OH-             1.336e-08   1.151e-08    -7.874    -7.939    -0.065     -6.05
+   H2O             5.551e+01   9.992e-01     1.744    -0.000     0.000     18.02
+Br            2.400e-02
+   Br-             2.400e-02   2.061e-02    -1.620    -1.686    -0.066     22.49
+H(0)          0.000e+00
+   H2              0.000e+00   0.000e+00   -42.949   -42.947     0.002     28.65
+K             2.400e-02
+   K+              2.400e-02   2.070e-02    -1.620    -1.684    -0.064      7.84
+O(0)          1.011e-15
+   O2              5.053e-16   5.081e-16   -15.296   -15.294     0.002     27.49
+
+------------------------------Saturation indices-------------------------------
+
+  Phase               SI** log IAP   log K(273 K,   1 atm)
+
+  H2(g)           -39.94    -42.95   -3.01  H2
+  H2O(g)           -2.21     -0.00    2.21  H2O
+  O2(g)           -12.64    -15.29   -2.66  O2
+
+**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
+  For ideal gases, phi = 1.
+
+Using solution 3.	24 mM KBr, initial temp 0C
+Using exchange 3.	
+
+-----------------------------Exchange composition------------------------------
+
+X                4.800e-02 mol
+
+	                               Equiv-    Equivalent      Log 
+	Species             Moles      alents      Fraction     Gamma
+
+	KX                4.800e-02   4.800e-02   1.000e+00    -0.000
+
+-----------------------------Solution composition------------------------------
+
+	Elements           Molality       Moles
+
+	Br                2.400e-02   2.400e-02
+	K                 2.400e-02   2.400e-02
+
+----------------------------Description of solution----------------------------
+
+                                       pH  =   7.000      Charge balance
+                                       pe  =  12.957      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm,   0°C)  = 1805
+                          Density (g/cm³)  =   1.00197
+                               Volume (L)  =   1.00089
+                        Viscosity (mPa s)  =   1.78740
+                        Activity of water  =   0.999
+                 Ionic strength (mol/kgw)  =   2.400e-02
+                       Mass of water (kg)  =   1.000e+00
+                 Total alkalinity (eq/kg)  =  -9.945e-08
+                         Temperature (°C)  =   0.00
+                  Electrical balance (eq)  =   9.945e-08
+ Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
+                               Iterations  =  13 (39 overall)
+                                  Total H  = 1.110124e+02
+                                  Total O  = 5.550622e+01
+
+----------------------------Distribution of species----------------------------
+
+                                               Log       Log       Log    mole V
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
+
+   H+              1.128e-07   1.000e-07    -6.948    -7.000    -0.052      0.00
+   OH-             1.336e-08   1.151e-08    -7.874    -7.939    -0.065     -6.05
+   H2O             5.551e+01   9.992e-01     1.744    -0.000     0.000     18.02
+Br            2.400e-02
+   Br-             2.400e-02   2.061e-02    -1.620    -1.686    -0.066     22.49
+H(0)          0.000e+00
+   H2              0.000e+00   0.000e+00   -42.949   -42.947     0.002     28.65
+K             2.400e-02
+   K+              2.400e-02   2.070e-02    -1.620    -1.684    -0.064      7.84
+O(0)          1.011e-15
+   O2              5.053e-16   5.081e-16   -15.296   -15.294     0.002     27.49
+
+------------------------------Saturation indices-------------------------------
+
+  Phase               SI** log IAP   log K(273 K,   1 atm)
+
+  H2(g)           -39.94    -42.95   -3.01  H2
+  H2O(g)           -2.21     -0.00    2.21  H2O
+  O2(g)           -12.64    -15.29   -2.66  O2
+
+**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
+  For ideal gases, phi = 1.
+
+Using solution 4.	24 mM KBr, initial temp 0C
+Using exchange 4.	
+
+-----------------------------Exchange composition------------------------------
+
+X                4.800e-02 mol
+
+	                               Equiv-    Equivalent      Log 
+	Species             Moles      alents      Fraction     Gamma
+
+	KX                4.800e-02   4.800e-02   1.000e+00    -0.000
+
+-----------------------------Solution composition------------------------------
+
+	Elements           Molality       Moles
+
+	Br                2.400e-02   2.400e-02
+	K                 2.400e-02   2.400e-02
+
+----------------------------Description of solution----------------------------
+
+                                       pH  =   7.000      Charge balance
+                                       pe  =  12.957      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm,   0°C)  = 1805
+                          Density (g/cm³)  =   1.00197
+                               Volume (L)  =   1.00089
+                        Viscosity (mPa s)  =   1.78740
+                        Activity of water  =   0.999
+                 Ionic strength (mol/kgw)  =   2.400e-02
+                       Mass of water (kg)  =   1.000e+00
+                 Total alkalinity (eq/kg)  =  -9.945e-08
+                         Temperature (°C)  =   0.00
+                  Electrical balance (eq)  =   9.945e-08
+ Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
+                               Iterations  =  13 (52 overall)
+                                  Total H  = 1.110124e+02
+                                  Total O  = 5.550622e+01
+
+----------------------------Distribution of species----------------------------
+
+                                               Log       Log       Log    mole V
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
+
+   H+              1.128e-07   1.000e-07    -6.948    -7.000    -0.052      0.00
+   OH-             1.336e-08   1.151e-08    -7.874    -7.939    -0.065     -6.05
+   H2O             5.551e+01   9.992e-01     1.744    -0.000     0.000     18.02
+Br            2.400e-02
+   Br-             2.400e-02   2.061e-02    -1.620    -1.686    -0.066     22.49
+H(0)          0.000e+00
+   H2              0.000e+00   0.000e+00   -42.949   -42.947     0.002     28.65
+K             2.400e-02
+   K+              2.400e-02   2.070e-02    -1.620    -1.684    -0.064      7.84
+O(0)          1.011e-15
+   O2              5.053e-16   5.081e-16   -15.296   -15.294     0.002     27.49
+
+------------------------------Saturation indices-------------------------------
+
+  Phase               SI** log IAP   log K(273 K,   1 atm)
+
+  H2(g)           -39.94    -42.95   -3.01  H2
+  H2O(g)           -2.21     -0.00    2.21  H2O
+  O2(g)           -12.64    -15.29   -2.66  O2
+
+**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
+  For ideal gases, phi = 1.
+
+Using solution 5.	24 mM KBr, initial temp 0C
+Using exchange 5.	
+
+-----------------------------Exchange composition------------------------------
+
+X                4.800e-02 mol
+
+	                               Equiv-    Equivalent      Log 
+	Species             Moles      alents      Fraction     Gamma
+
+	KX                4.800e-02   4.800e-02   1.000e+00    -0.000
+
+-----------------------------Solution composition------------------------------
+
+	Elements           Molality       Moles
+
+	Br                2.400e-02   2.400e-02
+	K                 2.400e-02   2.400e-02
+
+----------------------------Description of solution----------------------------
+
+                                       pH  =   7.000      Charge balance
+                                       pe  =  12.957      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm,   0°C)  = 1805
+                          Density (g/cm³)  =   1.00197
+                               Volume (L)  =   1.00089
+                        Viscosity (mPa s)  =   1.78740
+                        Activity of water  =   0.999
+                 Ionic strength (mol/kgw)  =   2.400e-02
+                       Mass of water (kg)  =   1.000e+00
+                 Total alkalinity (eq/kg)  =  -9.945e-08
+                         Temperature (°C)  =   0.00
+                  Electrical balance (eq)  =   9.945e-08
+ Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
+                               Iterations  =  13 (65 overall)
+                                  Total H  = 1.110124e+02
+                                  Total O  = 5.550622e+01
+
+----------------------------Distribution of species----------------------------
+
+                                               Log       Log       Log    mole V
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
+
+   H+              1.128e-07   1.000e-07    -6.948    -7.000    -0.052      0.00
+   OH-             1.336e-08   1.151e-08    -7.874    -7.939    -0.065     -6.05
+   H2O             5.551e+01   9.992e-01     1.744    -0.000     0.000     18.02
+Br            2.400e-02
+   Br-             2.400e-02   2.061e-02    -1.620    -1.686    -0.066     22.49
+H(0)          0.000e+00
+   H2              0.000e+00   0.000e+00   -42.949   -42.947     0.002     28.65
+K             2.400e-02
+   K+              2.400e-02   2.070e-02    -1.620    -1.684    -0.064      7.84
+O(0)          1.011e-15
+   O2              5.053e-16   5.081e-16   -15.296   -15.294     0.002     27.49
+
+------------------------------Saturation indices-------------------------------
+
+  Phase               SI** log IAP   log K(273 K,   1 atm)
+
+  H2(g)           -39.94    -42.95   -3.01  H2
+  H2O(g)           -2.21     -0.00    2.21  H2O
+  O2(g)           -12.64    -15.29   -2.66  O2
+
+**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
+  For ideal gases, phi = 1.
+
+Using solution 6.	24 mM KBr, initial temp 0C
+Using exchange 6.	
+
+-----------------------------Exchange composition------------------------------
+
+X                4.800e-02 mol
+
+	                               Equiv-    Equivalent      Log 
+	Species             Moles      alents      Fraction     Gamma
+
+	KX                4.800e-02   4.800e-02   1.000e+00    -0.000
+
+-----------------------------Solution composition------------------------------
+
+	Elements           Molality       Moles
+
+	Br                2.400e-02   2.400e-02
+	K                 2.400e-02   2.400e-02
+
+----------------------------Description of solution----------------------------
+
+                                       pH  =   7.000      Charge balance
+                                       pe  =  12.957      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm,   0°C)  = 1805
+                          Density (g/cm³)  =   1.00197
+                               Volume (L)  =   1.00089
+                        Viscosity (mPa s)  =   1.78740
+                        Activity of water  =   0.999
+                 Ionic strength (mol/kgw)  =   2.400e-02
+                       Mass of water (kg)  =   1.000e+00
+                 Total alkalinity (eq/kg)  =  -9.945e-08
+                         Temperature (°C)  =   0.00
+                  Electrical balance (eq)  =   9.945e-08
+ Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
+                               Iterations  =  13 (78 overall)
+                                  Total H  = 1.110124e+02
+                                  Total O  = 5.550622e+01
+
+----------------------------Distribution of species----------------------------
+
+                                               Log       Log       Log    mole V
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
+
+   H+              1.128e-07   1.000e-07    -6.948    -7.000    -0.052      0.00
+   OH-             1.336e-08   1.151e-08    -7.874    -7.939    -0.065     -6.05
+   H2O             5.551e+01   9.992e-01     1.744    -0.000     0.000     18.02
+Br            2.400e-02
+   Br-             2.400e-02   2.061e-02    -1.620    -1.686    -0.066     22.49
+H(0)          0.000e+00
+   H2              0.000e+00   0.000e+00   -42.949   -42.947     0.002     28.65
+K             2.400e-02
+   K+              2.400e-02   2.070e-02    -1.620    -1.684    -0.064      7.84
+O(0)          1.011e-15
+   O2              5.053e-16   5.081e-16   -15.296   -15.294     0.002     27.49
+
+------------------------------Saturation indices-------------------------------
+
+  Phase               SI** log IAP   log K(273 K,   1 atm)
+
+  H2(g)           -39.94    -42.95   -3.01  H2
+  H2O(g)           -2.21     -0.00    2.21  H2O
+  O2(g)           -12.64    -15.29   -2.66  O2
+
+**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
+  For ideal gases, phi = 1.
+
+Using solution 7.	24 mM KBr, initial temp 0C
+Using exchange 7.	
+
+-----------------------------Exchange composition------------------------------
+
+X                4.800e-02 mol
+
+	                               Equiv-    Equivalent      Log 
+	Species             Moles      alents      Fraction     Gamma
+
+	KX                4.800e-02   4.800e-02   1.000e+00    -0.000
+
+-----------------------------Solution composition------------------------------
+
+	Elements           Molality       Moles
+
+	Br                2.400e-02   2.400e-02
+	K                 2.400e-02   2.400e-02
+
+----------------------------Description of solution----------------------------
+
+                                       pH  =   7.000      Charge balance
+                                       pe  =  12.957      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm,   0°C)  = 1805
+                          Density (g/cm³)  =   1.00197
+                               Volume (L)  =   1.00089
+                        Viscosity (mPa s)  =   1.78740
+                        Activity of water  =   0.999
+                 Ionic strength (mol/kgw)  =   2.400e-02
+                       Mass of water (kg)  =   1.000e+00
+                 Total alkalinity (eq/kg)  =  -9.945e-08
+                         Temperature (°C)  =   0.00
+                  Electrical balance (eq)  =   9.945e-08
+ Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
+                               Iterations  =  13 (91 overall)
+                                  Total H  = 1.110124e+02
+                                  Total O  = 5.550622e+01
+
+----------------------------Distribution of species----------------------------
+
+                                               Log       Log       Log    mole V
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
+
+   H+              1.128e-07   1.000e-07    -6.948    -7.000    -0.052      0.00
+   OH-             1.336e-08   1.151e-08    -7.874    -7.939    -0.065     -6.05
+   H2O             5.551e+01   9.992e-01     1.744    -0.000     0.000     18.02
+Br            2.400e-02
+   Br-             2.400e-02   2.061e-02    -1.620    -1.686    -0.066     22.49
+H(0)          0.000e+00
+   H2              0.000e+00   0.000e+00   -42.949   -42.947     0.002     28.65
+K             2.400e-02
+   K+              2.400e-02   2.070e-02    -1.620    -1.684    -0.064      7.84
+O(0)          1.011e-15
+   O2              5.053e-16   5.081e-16   -15.296   -15.294     0.002     27.49
+
+------------------------------Saturation indices-------------------------------
+
+  Phase               SI** log IAP   log K(273 K,   1 atm)
+
+  H2(g)           -39.94    -42.95   -3.01  H2
+  H2O(g)           -2.21     -0.00    2.21  H2O
+  O2(g)           -12.64    -15.29   -2.66  O2
+
+**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
+  For ideal gases, phi = 1.
+
+Using solution 8.	24 mM KBr, initial temp 0C
+Using exchange 8.	
+
+-----------------------------Exchange composition------------------------------
+
+X                4.800e-02 mol
+
+	                               Equiv-    Equivalent      Log 
+	Species             Moles      alents      Fraction     Gamma
+
+	KX                4.800e-02   4.800e-02   1.000e+00    -0.000
+
+-----------------------------Solution composition------------------------------
+
+	Elements           Molality       Moles
+
+	Br                2.400e-02   2.400e-02
+	K                 2.400e-02   2.400e-02
+
+----------------------------Description of solution----------------------------
+
+                                       pH  =   7.000      Charge balance
+                                       pe  =  12.957      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm,   0°C)  = 1805
+                          Density (g/cm³)  =   1.00197
+                               Volume (L)  =   1.00089
+                        Viscosity (mPa s)  =   1.78740
+                        Activity of water  =   0.999
+                 Ionic strength (mol/kgw)  =   2.400e-02
+                       Mass of water (kg)  =   1.000e+00
+                 Total alkalinity (eq/kg)  =  -9.945e-08
+                         Temperature (°C)  =   0.00
+                  Electrical balance (eq)  =   9.945e-08
+ Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
+                               Iterations  =  13 (104 overall)
+                                  Total H  = 1.110124e+02
+                                  Total O  = 5.550622e+01
+
+----------------------------Distribution of species----------------------------
+
+                                               Log       Log       Log    mole V
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
+
+   H+              1.128e-07   1.000e-07    -6.948    -7.000    -0.052      0.00
+   OH-             1.336e-08   1.151e-08    -7.874    -7.939    -0.065     -6.05
+   H2O             5.551e+01   9.992e-01     1.744    -0.000     0.000     18.02
+Br            2.400e-02
+   Br-             2.400e-02   2.061e-02    -1.620    -1.686    -0.066     22.49
+H(0)          0.000e+00
+   H2              0.000e+00   0.000e+00   -42.949   -42.947     0.002     28.65
+K             2.400e-02
+   K+              2.400e-02   2.070e-02    -1.620    -1.684    -0.064      7.84
+O(0)          1.011e-15
+   O2              5.053e-16   5.081e-16   -15.296   -15.294     0.002     27.49
+
+------------------------------Saturation indices-------------------------------
+
+  Phase               SI** log IAP   log K(273 K,   1 atm)
+
+  H2(g)           -39.94    -42.95   -3.01  H2
+  H2O(g)           -2.21     -0.00    2.21  H2O
+  O2(g)           -12.64    -15.29   -2.66  O2
+
+**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
+  For ideal gases, phi = 1.
+
+Using solution 9.	24 mM KBr, initial temp 0C
+Using exchange 9.	
+
+-----------------------------Exchange composition------------------------------
+
+X                4.800e-02 mol
+
+	                               Equiv-    Equivalent      Log 
+	Species             Moles      alents      Fraction     Gamma
+
+	KX                4.800e-02   4.800e-02   1.000e+00    -0.000
+
+-----------------------------Solution composition------------------------------
+
+	Elements           Molality       Moles
+
+	Br                2.400e-02   2.400e-02
+	K                 2.400e-02   2.400e-02
+
+----------------------------Description of solution----------------------------
+
+                                       pH  =   7.000      Charge balance
+                                       pe  =  12.957      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm,   0°C)  = 1805
+                          Density (g/cm³)  =   1.00197
+                               Volume (L)  =   1.00089
+                        Viscosity (mPa s)  =   1.78740
+                        Activity of water  =   0.999
+                 Ionic strength (mol/kgw)  =   2.400e-02
+                       Mass of water (kg)  =   1.000e+00
+                 Total alkalinity (eq/kg)  =  -9.945e-08
+                         Temperature (°C)  =   0.00
+                  Electrical balance (eq)  =   9.945e-08
+ Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
+                               Iterations  =  13 (117 overall)
+                                  Total H  = 1.110124e+02
+                                  Total O  = 5.550622e+01
+
+----------------------------Distribution of species----------------------------
+
+                                               Log       Log       Log    mole V
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
+
+   H+              1.128e-07   1.000e-07    -6.948    -7.000    -0.052      0.00
+   OH-             1.336e-08   1.151e-08    -7.874    -7.939    -0.065     -6.05
+   H2O             5.551e+01   9.992e-01     1.744    -0.000     0.000     18.02
+Br            2.400e-02
+   Br-             2.400e-02   2.061e-02    -1.620    -1.686    -0.066     22.49
+H(0)          0.000e+00
+   H2              0.000e+00   0.000e+00   -42.949   -42.947     0.002     28.65
+K             2.400e-02
+   K+              2.400e-02   2.070e-02    -1.620    -1.684    -0.064      7.84
+O(0)          1.011e-15
+   O2              5.053e-16   5.081e-16   -15.296   -15.294     0.002     27.49
+
+------------------------------Saturation indices-------------------------------
+
+  Phase               SI** log IAP   log K(273 K,   1 atm)
+
+  H2(g)           -39.94    -42.95   -3.01  H2
+  H2O(g)           -2.21     -0.00    2.21  H2O
+  O2(g)           -12.64    -15.29   -2.66  O2
+
+**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
+  For ideal gases, phi = 1.
+
+Using solution 10.	24 mM KBr, initial temp 0C
+Using exchange 10.	
+
+-----------------------------Exchange composition------------------------------
+
+X                4.800e-02 mol
+
+	                               Equiv-    Equivalent      Log 
+	Species             Moles      alents      Fraction     Gamma
+
+	KX                4.800e-02   4.800e-02   1.000e+00    -0.000
+
+-----------------------------Solution composition------------------------------
+
+	Elements           Molality       Moles
+
+	Br                2.400e-02   2.400e-02
+	K                 2.400e-02   2.400e-02
+
+----------------------------Description of solution----------------------------
+
+                                       pH  =   7.000      Charge balance
+                                       pe  =  12.957      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm,   0°C)  = 1805
+                          Density (g/cm³)  =   1.00197
+                               Volume (L)  =   1.00089
+                        Viscosity (mPa s)  =   1.78740
+                        Activity of water  =   0.999
+                 Ionic strength (mol/kgw)  =   2.400e-02
+                       Mass of water (kg)  =   1.000e+00
+                 Total alkalinity (eq/kg)  =  -9.945e-08
+                         Temperature (°C)  =   0.00
+                  Electrical balance (eq)  =   9.945e-08
+ Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
+                               Iterations  =  13 (130 overall)
+                                  Total H  = 1.110124e+02
+                                  Total O  = 5.550622e+01
+
+----------------------------Distribution of species----------------------------
+
+                                               Log       Log       Log    mole V
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
+
+   H+              1.128e-07   1.000e-07    -6.948    -7.000    -0.052      0.00
+   OH-             1.336e-08   1.151e-08    -7.874    -7.939    -0.065     -6.05
+   H2O             5.551e+01   9.992e-01     1.744    -0.000     0.000     18.02
+Br            2.400e-02
+   Br-             2.400e-02   2.061e-02    -1.620    -1.686    -0.066     22.49
+H(0)          0.000e+00
+   H2              0.000e+00   0.000e+00   -42.949   -42.947     0.002     28.65
+K             2.400e-02
+   K+              2.400e-02   2.070e-02    -1.620    -1.684    -0.064      7.84
+O(0)          1.011e-15
+   O2              5.053e-16   5.081e-16   -15.296   -15.294     0.002     27.49
+
+------------------------------Saturation indices-------------------------------
+
+  Phase               SI** log IAP   log K(273 K,   1 atm)
+
+  H2(g)           -39.94    -42.95   -3.01  H2
+  H2O(g)           -2.21     -0.00    2.21  H2O
+  O2(g)           -12.64    -15.29   -2.66  O2
+
+**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
+  For ideal gases, phi = 1.
+
+WARNING: 
+Calculating implicit transport: 10 (mobile) cells, 1 shifts, 56 mixruns, max. mixf = 3.
+
+
+Transport step   1. Multicomponent diffusion run  56.
+
+Using solution 0.	Solution after simulation 6.
+
+-----------------------------Solution composition------------------------------
+
+	Elements           Molality       Moles
+
+	Cl                2.400e-02   2.400e-02
+	Na                2.400e-02   2.400e-02
+
+----------------------------Description of solution----------------------------
+
+                                       pH  =   7.000      Charge balance
+                                       pe  =   4.000      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm,  24°C)  = 2687
+                          Density (g/cm³)  =   0.99829
+                               Volume (L)  =   1.00312
+                        Viscosity (mPa s)  =   0.91317
+                        Activity of water  =   0.999
+                 Ionic strength (mol/kgw)  =   2.400e-02
+                       Mass of water (kg)  =   1.000e+00
+                 Total alkalinity (eq/kg)  =  -4.679e-09
+                         Temperature (°C)  =  24.00
+                  Electrical balance (eq)  =   4.679e-09
+ Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
+                               Iterations  =   0
+                                  Total H  = 1.110124e+02
+                                  Total O  = 5.550622e+01
+
+----------------------------Distribution of species----------------------------
+
+                                               Log       Log       Log    mole V
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
+
+   H+              1.133e-07   1.000e-07    -6.946    -7.000    -0.054      0.00
+   OH-             1.093e-07   9.367e-08    -6.961    -7.028    -0.067     -4.01
+   H2O             5.551e+01   9.992e-01     1.744    -0.000     0.000     18.06
+Cl            2.400e-02
+   Cl-             2.400e-02   2.061e-02    -1.620    -1.686    -0.066     18.16
+   HCl             6.977e-10   7.143e-10    -9.156    -9.146     0.010     (0)  
+H(0)          1.422e-25
+   H2              7.111e-26   7.151e-26   -25.148   -25.146     0.002     28.61
+Na            2.400e-02
+   Na+             2.400e-02   2.074e-02    -1.620    -1.683    -0.063     -1.36
+O(0)          0.000e+00
+   O2              0.000e+00   0.000e+00   -42.416   -42.413     0.002     30.32
+
+------------------------------Saturation indices-------------------------------
+
+  Phase               SI** log IAP   log K(297 K,   1 atm)
+
+  H2(g)           -22.05    -25.15   -3.10  H2
+  H2O(g)           -1.53     -0.00    1.53  H2O
+  Halite           -4.94     -3.37    1.57  NaCl
+  O2(g)           -39.53    -42.41   -2.89  O2
+
+**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
+  For ideal gases, phi = 1.
+
+Using mix 1.	
+Using exchange 1.	Exchange assemblage after simulation 6.
+
+Mixture 1.	
+
+	  0.000e+00 Solution 0	Solution after simulation 6.                           
+	  1.000e+00 Solution 1	Solution after simulation 6.                           
+	  0.000e+00 Solution 2	Solution after simulation 6.                           
+
+-----------------------------Exchange composition------------------------------
+
+X                4.800e-02 mol
+
+	                               Equiv-    Equivalent      Log 
+	Species             Moles      alents      Fraction     Gamma
+
+	NaX               4.288e-02   4.288e-02   8.933e-01    -0.063
+	KX                5.119e-03   5.119e-03   1.067e-01     0.000
+
+-----------------------------Solution composition------------------------------
+
+	Elements           Molality       Moles
+
+	Br                1.496e-03   1.496e-03
+	Cl                2.204e-02   2.204e-02
+	K                 2.870e-03   2.870e-03
+	Na                2.066e-02   2.066e-02
+
+----------------------------Description of solution----------------------------
+
+                                       pH  =   7.016      Charge balance
+                                       pe  =  12.155      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm,  21°C)  = 2563
+                          Density (g/cm³)  =   0.99896
+                               Volume (L)  =   1.00254
+                        Viscosity (mPa s)  =   0.96986
+                        Activity of water  =   0.999
+                 Ionic strength (mol/kgw)  =   2.353e-02
+                       Mass of water (kg)  =   1.000e+00
+                 Total alkalinity (eq/kg)  =  -1.698e-08
+                         Temperature (°C)  =  21.42
                   Electrical balance (eq)  =   9.963e-08
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
                                Iterations  =   2
@@ -8273,44 +4452,44 @@ X                4.800e-02 mol
                                                Log       Log       Log    mole V
    Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
-   H+              9.094e-08   8.087e-08    -7.041    -7.092    -0.051      0.00
-   OH-             2.597e-08   2.249e-08    -7.585    -7.648    -0.062     -5.43
-   H2O             5.551e+01   9.993e-01     1.744    -0.000     0.000     18.02
-Br            9.867e-03
-   Br-             9.867e-03   8.519e-03    -2.006    -2.070    -0.064     23.12
-Cl            1.197e-02
-   Cl-             1.197e-02   1.038e-02    -1.922    -1.984    -0.062     17.03
-   HCl             3.210e-10   3.279e-10    -9.494    -9.484     0.009     (0)  
+   H+              1.090e-07   9.632e-08    -6.963    -7.016    -0.054      0.00
+   OH-             9.261e-08   7.953e-08    -7.033    -7.099    -0.066     -4.12
+   H2O             5.551e+01   9.992e-01     1.744    -0.000     0.000     18.05
+Br            1.496e-03
+   Br-             1.496e-03   1.280e-03    -2.825    -2.893    -0.068     24.49
+Cl            2.204e-02
+   Cl-             2.204e-02   1.896e-02    -1.657    -1.722    -0.065     18.07
+   HCl             6.286e-10   6.432e-10    -9.202    -9.192     0.010     (0)  
 H(0)          0.000e+00
-   H2              0.000e+00   0.000e+00   -44.963   -44.961     0.002     28.64
-K             1.708e-02
-   K+              1.708e-02   1.480e-02    -1.768    -1.830    -0.062      8.17
-Na            4.758e-03
-   Na+             4.758e-03   4.152e-03    -2.323    -2.382    -0.059     -2.80
-O(0)          6.716e-10
-   O2              3.358e-10   3.375e-10    -9.474    -9.472     0.002     28.25
+   H2              0.000e+00   0.000e+00   -41.479   -41.476     0.002     28.61
+K             2.870e-03
+   K+              2.870e-03   2.467e-03    -2.542    -2.608    -0.066      8.99
+Na            2.066e-02
+   Na+             2.066e-02   1.789e-02    -1.685    -1.747    -0.063     -1.50
+O(0)          5.031e-11
+   O2              2.515e-11   2.529e-11   -10.599   -10.597     0.002     30.11
 
 ------------------------------Saturation indices-------------------------------
 
-  Phase               SI** log IAP   log K(277 K,   1 atm)
+  Phase               SI** log IAP   log K(294 K,   1 atm)
 
-  H2(g)           -41.93    -44.96   -3.03  H2
-  H2O(g)           -2.07     -0.00    2.06  H2O
-  Halite           -5.92     -4.37    1.55  NaCl
-  O2(g)            -6.76     -9.47   -2.71  O2
-  Sylvite          -4.61     -3.81    0.79  KCl
+  H2(g)           -38.38    -41.48   -3.09  H2
+  H2O(g)           -1.60     -0.00    1.60  H2O
+  Halite           -5.04     -3.47    1.57  NaCl
+  O2(g)            -7.73    -10.60   -2.87  O2
+  Sylvite          -5.21     -4.33    0.88  KCl
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
 
-Using mix 13.	
-Using exchange 13.	Exchange assemblage after simulation 4.
+Using mix 2.	
+Using exchange 2.	Exchange assemblage after simulation 6.
 
-Mixture 13.	
+Mixture 2.	
 
-	  0.000e+00 Solution 12	Solution after simulation 4.                           
-	  1.000e+00 Solution 13	Solution after simulation 4.                           
-	  0.000e+00 Solution 14	Solution after simulation 4.                           
+	  0.000e+00 Solution 1	Solution after simulation 6.                           
+	  1.000e+00 Solution 2	Solution after simulation 6.                           
+	  0.000e+00 Solution 3	Solution after simulation 6.                           
 
 -----------------------------Exchange composition------------------------------
 
@@ -8319,33 +4498,32 @@ X                4.800e-02 mol
 	                               Equiv-    Equivalent      Log 
 	Species             Moles      alents      Fraction     Gamma
 
-	KX                3.853e-02   3.853e-02   8.028e-01     0.000
-	NaX               9.468e-03   9.468e-03   1.972e-01    -0.059
+	NaX               3.084e-02   3.084e-02   6.425e-01    -0.061
+	KX                1.716e-02   1.716e-02   3.575e-01     0.000
 
 -----------------------------Solution composition------------------------------
 
 	Elements           Molality       Moles
 
-	Br                1.056e-02   1.056e-02
-	Cl                1.123e-02   1.123e-02
-	K                 1.797e-02   1.797e-02
-	Na                3.828e-03   3.828e-03
+	Br                4.518e-03   4.518e-03
+	Cl                1.812e-02   1.812e-02
+	K                 8.876e-03   8.876e-03
+	Na                1.376e-02   1.376e-02
 
 ----------------------------Description of solution----------------------------
 
-                                       pH  =   7.093      Charge balance
-                                       pe  =  13.950      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,   4°C)  = 1777
-                          Density (g/cm³)  =   1.00144
-                               Volume (L)  =   1.00060
-                        Viscosity (mPa s)  =   1.57214
+                                       pH  =   7.039      Charge balance
+                                       pe  =  12.713      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm,  16°C)  = 2321
+                          Density (g/cm³)  =   1.00010
+                               Volume (L)  =   1.00157
+                        Viscosity (mPa s)  =   1.10528
                         Activity of water  =   0.999
-                 Ionic strength (mol/kgw)  =   2.180e-02
+                 Ionic strength (mol/kgw)  =   2.264e-02
                        Mass of water (kg)  =   1.000e+00
-                 Total alkalinity (eq/kg)  =  -6.717e-08
-                         Temperature (°C)  =   3.88
-                           Pressure (atm)  =  1.00
-                  Electrical balance (eq)  =   9.960e-08
+                 Total alkalinity (eq/kg)  =  -4.020e-08
+                         Temperature (°C)  =  16.15
+                  Electrical balance (eq)  =   1.004e-07
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
                                Iterations  =   2
                                   Total H  = 1.110124e+02
@@ -8356,44 +4534,44 @@ X                4.800e-02 mol
                                                Log       Log       Log    mole V
    Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
-   H+              9.082e-08   8.078e-08    -7.042    -7.093    -0.051      0.00
-   OH-             2.395e-08   2.075e-08    -7.621    -7.683    -0.062     -5.54
-   H2O             5.551e+01   9.993e-01     1.744    -0.000     0.000     18.02
-Br            1.056e-02
-   Br-             1.056e-02   9.123e-03    -1.976    -2.040    -0.064     23.01
-Cl            1.123e-02
-   Cl-             1.123e-02   9.746e-03    -1.950    -2.011    -0.062     16.95
-   HCl             3.027e-10   3.092e-10    -9.519    -9.510     0.009     (0)  
+   H+              1.031e-07   9.135e-08    -6.987    -7.039    -0.052      0.00
+   OH-             6.338e-08   5.463e-08    -7.198    -7.263    -0.065     -4.42
+   H2O             5.551e+01   9.992e-01     1.744    -0.000     0.000     18.04
+Br            4.518e-03
+   Br-             4.518e-03   3.882e-03    -2.345    -2.411    -0.066     24.17
+Cl            1.812e-02
+   Cl-             1.812e-02   1.565e-02    -1.742    -1.806    -0.064     17.84
+   HCl             5.088e-10   5.202e-10    -9.293    -9.284     0.010     (0)  
 H(0)          0.000e+00
-   H2              0.000e+00   0.000e+00   -45.140   -45.138     0.002     28.64
-K             1.797e-02
-   K+              1.797e-02   1.558e-02    -1.745    -1.808    -0.062      8.12
-Na            3.828e-03
-   Na+             3.828e-03   3.340e-03    -2.417    -2.476    -0.059     -2.90
-O(0)          7.211e-10
-   O2              3.605e-10   3.623e-10    -9.443    -9.441     0.002     28.12
+   H2              0.000e+00   0.000e+00   -42.617   -42.614     0.002     28.62
+K             8.876e-03
+   K+              8.876e-03   7.657e-03    -2.052    -2.116    -0.064      8.78
+Na            1.376e-02
+   Na+             1.376e-02   1.196e-02    -1.861    -1.922    -0.061     -1.84
+O(0)          1.592e-10
+   O2              7.962e-11   8.003e-11   -10.099   -10.097     0.002     29.62
 
 ------------------------------Saturation indices-------------------------------
 
-  Phase               SI** log IAP   log K(277 K,   1 atm)
+  Phase               SI** log IAP   log K(289 K,   1 atm)
 
-  H2(g)           -42.11    -45.14   -3.03  H2
-  H2O(g)           -2.09     -0.00    2.09  H2O
-  Halite           -6.04     -4.49    1.55  NaCl
-  O2(g)            -6.74     -9.44   -2.70  O2
-  Sylvite          -4.61     -3.82    0.79  KCl
+  H2(g)           -39.54    -42.61   -3.08  H2
+  H2O(g)           -1.74     -0.00    1.74  H2O
+  Halite           -5.29     -3.73    1.56  NaCl
+  O2(g)            -7.27    -10.10   -2.82  O2
+  Sylvite          -4.78     -3.92    0.85  KCl
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
 
-Using mix 14.	
-Using exchange 14.	Exchange assemblage after simulation 4.
+Using mix 3.	
+Using exchange 3.	Exchange assemblage after simulation 6.
 
-Mixture 14.	
+Mixture 3.	
 
-	  0.000e+00 Solution 13	Solution after simulation 4.                           
-	  1.000e+00 Solution 14	Solution after simulation 4.                           
-	  0.000e+00 Solution 15	Solution after simulation 4.                           
+	  0.000e+00 Solution 2	Solution after simulation 6.                           
+	  1.000e+00 Solution 3	Solution after simulation 6.                           
+	  0.000e+00 Solution 4	Solution after simulation 6.                           
 
 -----------------------------Exchange composition------------------------------
 
@@ -8402,35 +4580,34 @@ X                4.800e-02 mol
 	                               Equiv-    Equivalent      Log 
 	Species             Moles      alents      Fraction     Gamma
 
-	KX                4.044e-02   4.044e-02   8.425e-01     0.000
-	NaX               7.559e-03   7.559e-03   1.575e-01    -0.059
+	KX                3.025e-02   3.025e-02   6.301e-01     0.000
+	NaX               1.775e-02   1.775e-02   3.699e-01    -0.060
 
 -----------------------------Solution composition------------------------------
 
 	Elements           Molality       Moles
 
-	Br                1.124e-02   1.124e-02
-	Cl                1.055e-02   1.055e-02
-	K                 1.875e-02   1.875e-02
-	Na                3.038e-03   3.038e-03
+	Br                7.621e-03   7.621e-03
+	Cl                1.437e-02   1.437e-02
+	K                 1.458e-02   1.458e-02
+	Na                7.407e-03   7.407e-03
 
 ----------------------------Description of solution----------------------------
 
-                                       pH  =   7.093      Charge balance
-                                       pe  =  14.028      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,   3°C)  = 1750
-                          Density (g/cm³)  =   1.00146
-                               Volume (L)  =   1.00061
-                        Viscosity (mPa s)  =   1.61015
+                                       pH  =   7.052      Charge balance
+                                       pe  =  13.230      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm,  11°C)  = 2101
+                          Density (g/cm³)  =   1.00093
+                               Volume (L)  =   1.00093
+                        Viscosity (mPa s)  =   1.27129
                         Activity of water  =   0.999
-                 Ionic strength (mol/kgw)  =   2.178e-02
+                 Ionic strength (mol/kgw)  =   2.199e-02
                        Mass of water (kg)  =   1.000e+00
-                 Total alkalinity (eq/kg)  =  -6.871e-08
-                         Temperature (°C)  =   3.14
-                           Pressure (atm)  =  1.00
-                  Electrical balance (eq)  =   9.957e-08
+                 Total alkalinity (eq/kg)  =  -5.872e-08
+                         Temperature (°C)  =  10.95
+                  Electrical balance (eq)  =   9.946e-08
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
-                               Iterations  =   2
+                               Iterations  =   3
                                   Total H  = 1.110124e+02
                                   Total O  = 5.550622e+01
 
@@ -8439,44 +4616,208 @@ X                4.800e-02 mol
                                                Log       Log       Log    mole V
    Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
-   H+              9.075e-08   8.073e-08    -7.042    -7.093    -0.051      0.00
-   OH-             2.233e-08   1.935e-08    -7.651    -7.713    -0.062     -5.63
+   H+              9.996e-08   8.878e-08    -7.000    -7.052    -0.052      0.00
+   OH-             4.165e-08   3.600e-08    -7.380    -7.444    -0.063     -4.81
    H2O             5.551e+01   9.993e-01     1.744    -0.000     0.000     18.02
-Br            1.124e-02
-   Br-             1.124e-02   9.706e-03    -1.949    -2.013    -0.064     22.92
-Cl            1.055e-02
-   Cl-             1.055e-02   9.153e-03    -1.977    -2.038    -0.062     16.88
-   HCl             2.854e-10   2.916e-10    -9.545    -9.535     0.009     (0)  
+Br            7.621e-03
+   Br-             7.621e-03   6.568e-03    -2.118    -2.183    -0.065     23.75
+Cl            1.437e-02
+   Cl-             1.437e-02   1.244e-02    -1.843    -1.905    -0.063     17.53
+   HCl             4.064e-10   4.153e-10    -9.391    -9.382     0.009     (0)  
 H(0)          0.000e+00
-   H2              0.000e+00   0.000e+00   -45.293   -45.290     0.002     28.64
-K             1.875e-02
-   K+              1.875e-02   1.625e-02    -1.727    -1.789    -0.062      8.07
-Na            3.038e-03
-   Na+             3.038e-03   2.652e-03    -2.517    -2.576    -0.059     -2.98
-O(0)          7.684e-10
-   O2              3.842e-10   3.861e-10    -9.415    -9.413     0.002     28.01
+   H2              0.000e+00   0.000e+00   -43.652   -43.650     0.002     28.62
+K             1.458e-02
+   K+              1.458e-02   1.262e-02    -1.836    -1.899    -0.063      8.53
+Na            7.407e-03
+   Na+             7.407e-03   6.452e-03    -2.130    -2.190    -0.060     -2.23
+O(0)          2.879e-10
+   O2              1.440e-10   1.447e-10    -9.842    -9.840     0.002     29.06
+
+------------------------------Saturation indices-------------------------------
+
+  Phase               SI** log IAP   log K(284 K,   1 atm)
+
+  H2(g)           -40.59    -43.65   -3.06  H2
+  H2O(g)           -1.88     -0.00    1.88  H2O
+  Halite           -5.65     -4.10    1.56  NaCl
+  O2(g)            -7.06     -9.84   -2.77  O2
+  Sylvite          -4.63     -3.80    0.83  KCl
+
+**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
+  For ideal gases, phi = 1.
+
+Using mix 4.	
+Using exchange 4.	Exchange assemblage after simulation 6.
+
+Mixture 4.	
+
+	  0.000e+00 Solution 3	Solution after simulation 6.                           
+	  1.000e+00 Solution 4	Solution after simulation 6.                           
+	  0.000e+00 Solution 5	Solution after simulation 6.                           
+
+-----------------------------Exchange composition------------------------------
+
+X                4.800e-02 mol
+
+	                               Equiv-    Equivalent      Log 
+	Species             Moles      alents      Fraction     Gamma
+
+	KX                4.013e-02   4.013e-02   8.359e-01     0.000
+	NaX               7.874e-03   7.874e-03   1.641e-01    -0.059
+
+-----------------------------Solution composition------------------------------
+
+	Elements           Molality       Moles
+
+	Br                1.083e-02   1.083e-02
+	Cl                1.100e-02   1.100e-02
+	K                 1.866e-02   1.866e-02
+	Na                3.173e-03   3.173e-03
+
+----------------------------Description of solution----------------------------
+
+                                       pH  =   7.058      Charge balance
+                                       pe  =  13.682      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm,   7°C)  = 1928
+                          Density (g/cm³)  =   1.00139
+                               Volume (L)  =   1.00067
+                        Viscosity (mPa s)  =   1.44790
+                        Activity of water  =   0.999
+                 Ionic strength (mol/kgw)  =   2.184e-02
+                       Mass of water (kg)  =   1.000e+00
+                 Total alkalinity (eq/kg)  =  -7.033e-08
+                         Temperature (°C)  =   6.50
+                  Electrical balance (eq)  =   9.945e-08
+ Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
+                               Iterations  =   3
+                                  Total H  = 1.110124e+02
+                                  Total O  = 5.550622e+01
+
+----------------------------Distribution of species----------------------------
+
+                                               Log       Log       Log    mole V
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
+
+   H+              9.832e-08   8.741e-08    -7.007    -7.058    -0.051      0.00
+   OH-             2.830e-08   2.450e-08    -7.548    -7.611    -0.063     -5.24
+   H2O             5.551e+01   9.993e-01     1.744    -0.000     0.000     18.02
+Br            1.083e-02
+   Br-             1.083e-02   9.349e-03    -1.965    -2.029    -0.064     23.32
+Cl            1.100e-02
+   Cl-             1.100e-02   9.542e-03    -1.958    -2.020    -0.062     17.19
+   HCl             3.155e-10   3.223e-10    -9.501    -9.492     0.009     (0)  
+H(0)          0.000e+00
+   H2              0.000e+00   0.000e+00   -44.548   -44.546     0.002     28.63
+K             1.866e-02
+   K+              1.866e-02   1.617e-02    -1.729    -1.791    -0.062      8.28
+Na            3.173e-03
+   Na+             3.173e-03   2.767e-03    -2.499    -2.558    -0.059     -2.63
+O(0)          4.412e-10
+   O2              2.206e-10   2.217e-10    -9.656    -9.654     0.002     28.50
+
+------------------------------Saturation indices-------------------------------
+
+  Phase               SI** log IAP   log K(279 K,   1 atm)
+
+  H2(g)           -41.50    -44.55   -3.04  H2
+  H2O(g)           -2.01     -0.00    2.01  H2O
+  Halite           -6.13     -4.58    1.55  NaCl
+  O2(g)            -6.92     -9.65   -2.73  O2
+  Sylvite          -4.61     -3.81    0.80  KCl
+
+**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
+  For ideal gases, phi = 1.
+
+Using mix 5.	
+Using exchange 5.	Exchange assemblage after simulation 6.
+
+Mixture 5.	
+
+	  0.000e+00 Solution 4	Solution after simulation 6.                           
+	  1.000e+00 Solution 5	Solution after simulation 6.                           
+	  0.000e+00 Solution 6	Solution after simulation 6.                           
+
+-----------------------------Exchange composition------------------------------
+
+X                4.800e-02 mol
+
+	                               Equiv-    Equivalent      Log 
+	Species             Moles      alents      Fraction     Gamma
+
+	KX                4.519e-02   4.519e-02   9.414e-01     0.000
+	NaX               2.810e-03   2.810e-03   5.855e-02    -0.059
+
+-----------------------------Solution composition------------------------------
+
+	Elements           Molality       Moles
+
+	Br                1.401e-02   1.401e-02
+	Cl                8.098e-03   8.098e-03
+	K                 2.098e-02   2.098e-02
+	Na                1.130e-03   1.130e-03
+
+----------------------------Description of solution----------------------------
+
+                                       pH  =   7.063      Charge balance
+                                       pe  =  14.015      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm,   3°C)  = 1819
+                          Density (g/cm³)  =   1.00160
+                               Volume (L)  =   1.00066
+                        Viscosity (mPa s)  =   1.59878
+                        Activity of water  =   0.999
+                 Ionic strength (mol/kgw)  =   2.211e-02
+                       Mass of water (kg)  =   1.000e+00
+                 Total alkalinity (eq/kg)  =  -7.635e-08
+                         Temperature (°C)  =   3.34
+                  Electrical balance (eq)  =   9.944e-08
+ Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
+                               Iterations  =   3
+                                  Total H  = 1.110124e+02
+                                  Total O  = 5.550622e+01
+
+----------------------------Distribution of species----------------------------
+
+                                               Log       Log       Log    mole V
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
+
+   H+              9.737e-08   8.656e-08    -7.012    -7.063    -0.051      0.00
+   OH-             2.126e-08   1.840e-08    -7.673    -7.735    -0.063     -5.60
+   H2O             5.551e+01   9.992e-01     1.744    -0.000     0.000     18.02
+Br            1.401e-02
+   Br-             1.401e-02   1.209e-02    -1.853    -1.917    -0.064     22.94
+Cl            8.098e-03
+   Cl-             8.098e-03   7.020e-03    -2.092    -2.154    -0.062     16.90
+   HCl             2.343e-10   2.395e-10    -9.630    -9.621     0.009     (0)  
+H(0)          0.000e+00
+   H2              0.000e+00   0.000e+00   -45.207   -45.205     0.002     28.64
+K             2.098e-02
+   K+              2.098e-02   1.817e-02    -1.678    -1.741    -0.062      8.08
+Na            1.130e-03
+   Na+             1.130e-03   9.857e-04    -2.947    -3.006    -0.059     -2.95
+O(0)          6.194e-10
+   O2              3.097e-10   3.113e-10    -9.509    -9.507     0.002     28.04
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(276 K,   1 atm)
 
-  H2(g)           -42.26    -45.29   -3.03  H2
+  H2(g)           -42.18    -45.21   -3.03  H2
   H2O(g)           -2.11     -0.00    2.11  H2O
-  Halite           -6.17     -4.61    1.55  NaCl
-  O2(g)            -6.72     -9.41   -2.69  O2
-  Sylvite          -4.61     -3.83    0.78  KCl
+  Halite           -6.71     -5.16    1.55  NaCl
+  O2(g)            -6.81     -9.51   -2.70  O2
+  Sylvite          -4.68     -3.89    0.78  KCl
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
 
-Using mix 15.	
-Using exchange 15.	Exchange assemblage after simulation 4.
+Using mix 6.	
+Using exchange 6.	Exchange assemblage after simulation 6.
 
-Mixture 15.	
+Mixture 6.	
 
-	  0.000e+00 Solution 14	Solution after simulation 4.                           
-	  1.000e+00 Solution 15	Solution after simulation 4.                           
-	  0.000e+00 Solution 16	Solution after simulation 4.                           
+	  0.000e+00 Solution 5	Solution after simulation 6.                           
+	  1.000e+00 Solution 6	Solution after simulation 6.                           
+	  0.000e+00 Solution 7	Solution after simulation 6.                           
 
 -----------------------------Exchange composition------------------------------
 
@@ -8485,35 +4826,34 @@ X                4.800e-02 mol
 	                               Equiv-    Equivalent      Log 
 	Species             Moles      alents      Fraction     Gamma
 
-	KX                4.205e-02   4.205e-02   8.761e-01     0.000
-	NaX               5.947e-03   5.947e-03   1.239e-01    -0.059
+	KX                4.713e-02   4.713e-02   9.819e-01     0.000
+	NaX               8.677e-04   8.677e-04   1.808e-02    -0.060
 
 -----------------------------Solution composition------------------------------
 
 	Elements           Molality       Moles
 
-	Br                1.188e-02   1.188e-02
-	Cl                9.910e-03   9.910e-03
-	K                 1.941e-02   1.941e-02
-	Na                2.380e-03   2.380e-03
+	Br                1.686e-02   1.686e-02
+	Cl                5.701e-03   5.701e-03
+	K                 2.221e-02   2.221e-02
+	Na                3.538e-04   3.538e-04
 
 ----------------------------Description of solution----------------------------
 
-                                       pH  =   7.093      Charge balance
-                                       pe  =  14.095      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,   3°C)  = 1729
-                          Density (g/cm³)  =   1.00148
-                               Volume (L)  =   1.00063
-                        Viscosity (mPa s)  =   1.64339
+                                       pH  =   7.064      Charge balance
+                                       pe  =  14.222      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm,   2°C)  = 1769
+                          Density (g/cm³)  =   1.00169
+                               Volume (L)  =   1.00073
+                        Viscosity (mPa s)  =   1.69862
                         Activity of water  =   0.999
-                 Ionic strength (mol/kgw)  =   2.179e-02
+                 Ionic strength (mol/kgw)  =   2.256e-02
                        Mass of water (kg)  =   1.000e+00
-                 Total alkalinity (eq/kg)  =  -6.996e-08
-                         Temperature (°C)  =   2.51
-                           Pressure (atm)  =  1.00
-                  Electrical balance (eq)  =   9.955e-08
+                 Total alkalinity (eq/kg)  =  -7.938e-08
+                         Temperature (°C)  =   1.50
+                  Electrical balance (eq)  =   9.945e-08
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
-                               Iterations  =   2
+                               Iterations  =   3
                                   Total H  = 1.110124e+02
                                   Total O  = 5.550622e+01
 
@@ -8522,210 +4862,44 @@ X                4.800e-02 mol
                                                Log       Log       Log    mole V
    Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
-   H+              9.072e-08   8.071e-08    -7.042    -7.093    -0.051      0.00
-   OH-             2.103e-08   1.822e-08    -7.677    -7.739    -0.062     -5.71
-   H2O             5.551e+01   9.993e-01     1.744    -0.000     0.000     18.02
-Br            1.188e-02
-   Br-             1.188e-02   1.027e-02    -1.925    -1.989    -0.064     22.84
-Cl            9.910e-03
-   Cl-             9.910e-03   8.601e-03    -2.004    -2.065    -0.062     16.81
-   HCl             2.691e-10   2.750e-10    -9.570    -9.561     0.009     (0)  
+   H+              9.709e-08   8.627e-08    -7.013    -7.064    -0.051      0.00
+   OH-             1.788e-08   1.546e-08    -7.748    -7.811    -0.063     -5.84
+   H2O             5.551e+01   9.992e-01     1.744    -0.000     0.000     18.02
+Br            1.686e-02
+   Br-             1.686e-02   1.454e-02    -1.773    -1.838    -0.064     22.70
+Cl            5.701e-03
+   Cl-             5.701e-03   4.938e-03    -2.244    -2.306    -0.062     16.70
+   HCl             1.661e-10   1.698e-10    -9.780    -9.770     0.010     (0)  
 H(0)          0.000e+00
-   H2              0.000e+00   0.000e+00   -45.423   -45.421     0.002     28.64
-K             1.941e-02
-   K+              1.941e-02   1.683e-02    -1.712    -1.774    -0.062      8.02
-Na            2.380e-03
-   Na+             2.380e-03   2.078e-03    -2.623    -2.682    -0.059     -3.05
-O(0)          8.135e-10
-   O2              4.068e-10   4.088e-10    -9.391    -9.388     0.002     27.91
-
-------------------------------Saturation indices-------------------------------
-
-  Phase               SI** log IAP   log K(275 K,   1 atm)
-
-  H2(g)           -42.40    -45.42   -3.02  H2
-  H2O(g)           -2.13     -0.00    2.13  H2O
-  Halite           -6.30     -4.75    1.55  NaCl
-  O2(g)            -6.70     -9.39   -2.69  O2
-  Sylvite          -4.62     -3.84    0.78  KCl
-
-**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
-  For ideal gases, phi = 1.
-
-Using mix 16.	
-Using exchange 16.	Exchange assemblage after simulation 4.
-
-Mixture 16.	
-
-	  0.000e+00 Solution 15	Solution after simulation 4.                           
-	  1.000e+00 Solution 16	Solution after simulation 4.                           
-	  0.000e+00 Solution 17	Solution after simulation 4.                           
-
------------------------------Exchange composition------------------------------
-
-X                4.800e-02 mol
-
-	                               Equiv-    Equivalent      Log 
-	Species             Moles      alents      Fraction     Gamma
-
-	KX                4.339e-02   4.339e-02   9.039e-01     0.000
-	NaX               4.611e-03   4.611e-03   9.606e-02    -0.059
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	Br                1.250e-02   1.250e-02
-	Cl                9.317e-03   9.317e-03
-	K                 1.998e-02   1.998e-02
-	Na                1.841e-03   1.841e-03
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   7.093      Charge balance
-                                       pe  =  14.151      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,   2°C)  = 1713
-                          Density (g/cm³)  =   1.00150
-                               Volume (L)  =   1.00065
-                        Viscosity (mPa s)  =   1.67196
-                        Activity of water  =   0.999
-                 Ionic strength (mol/kgw)  =   2.182e-02
-                       Mass of water (kg)  =   1.000e+00
-                 Total alkalinity (eq/kg)  =  -7.097e-08
-                         Temperature (°C)  =   1.99
-                           Pressure (atm)  =  1.00
-                  Electrical balance (eq)  =   9.953e-08
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
-                               Iterations  =   2
-                                  Total H  = 1.110124e+02
-                                  Total O  = 5.550622e+01
-
-----------------------------Distribution of species----------------------------
-
-                                               Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
-
-   H+              9.071e-08   8.071e-08    -7.042    -7.093    -0.051      0.00
-   OH-             2.000e-08   1.733e-08    -7.699    -7.761    -0.062     -5.78
-   H2O             5.551e+01   9.993e-01     1.744    -0.000     0.000     18.02
-Br            1.250e-02
-   Br-             1.250e-02   1.080e-02    -1.903    -1.966    -0.064     22.77
-Cl            9.317e-03
-   Cl-             9.317e-03   8.086e-03    -2.031    -2.092    -0.062     16.76
-   HCl             2.538e-10   2.593e-10    -9.595    -9.586     0.009     (0)  
-H(0)          0.000e+00
-   H2              0.000e+00   0.000e+00   -45.533   -45.531     0.002     28.64
-K             1.998e-02
-   K+              1.998e-02   1.733e-02    -1.699    -1.761    -0.062      7.98
-Na            1.841e-03
-   Na+             1.841e-03   1.607e-03    -2.735    -2.794    -0.059     -3.11
-O(0)          8.563e-10
-   O2              4.282e-10   4.303e-10    -9.368    -9.366     0.002     27.83
-
-------------------------------Saturation indices-------------------------------
-
-  Phase               SI** log IAP   log K(275 K,   1 atm)
-
-  H2(g)           -42.51    -45.53   -3.02  H2
-  H2O(g)           -2.15     -0.00    2.15  H2O
-  Halite           -6.44     -4.89    1.55  NaCl
-  O2(g)            -6.68     -9.37   -2.68  O2
-  Sylvite          -4.63     -3.85    0.78  KCl
-
-**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
-  For ideal gases, phi = 1.
-
-Using mix 17.	
-Using exchange 17.	Exchange assemblage after simulation 4.
-
-Mixture 17.	
-
-	  0.000e+00 Solution 16	Solution after simulation 4.                           
-	  1.000e+00 Solution 17	Solution after simulation 4.                           
-	  0.000e+00 Solution 18	Solution after simulation 4.                           
-
------------------------------Exchange composition------------------------------
-
-X                4.800e-02 mol
-
-	                               Equiv-    Equivalent      Log 
-	Species             Moles      alents      Fraction     Gamma
-
-	KX                4.447e-02   4.447e-02   9.265e-01     0.000
-	NaX               3.526e-03   3.526e-03   7.346e-02    -0.059
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	Br                1.310e-02   1.310e-02
-	Cl                8.768e-03   8.768e-03
-	K                 2.046e-02   2.046e-02
-	Na                1.406e-03   1.406e-03
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   7.093      Charge balance
-                                       pe  =  14.198      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,   2°C)  = 1700
-                          Density (g/cm³)  =   1.00151
-                               Volume (L)  =   1.00068
-                        Viscosity (mPa s)  =   1.69610
-                        Activity of water  =   0.999
-                 Ionic strength (mol/kgw)  =   2.186e-02
-                       Mass of water (kg)  =   1.000e+00
-                 Total alkalinity (eq/kg)  =  -7.177e-08
-                         Temperature (°C)  =   1.56
-                           Pressure (atm)  =  1.00
-                  Electrical balance (eq)  =   9.951e-08
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
-                               Iterations  =   2
-                                  Total H  = 1.110124e+02
-                                  Total O  = 5.550622e+01
-
-----------------------------Distribution of species----------------------------
-
-                                               Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
-
-   H+              9.071e-08   8.070e-08    -7.042    -7.093    -0.051      0.00
-   OH-             1.918e-08   1.662e-08    -7.717    -7.779    -0.062     -5.83
-   H2O             5.551e+01   9.993e-01     1.744    -0.000     0.000     18.02
-Br            1.310e-02
-   Br-             1.310e-02   1.131e-02    -1.883    -1.946    -0.064     22.71
-Cl            8.768e-03
-   Cl-             8.768e-03   7.609e-03    -2.057    -2.119    -0.062     16.71
-   HCl             2.395e-10   2.447e-10    -9.621    -9.611     0.009     (0)  
-H(0)          0.000e+00
-   H2              0.000e+00   0.000e+00   -45.625   -45.622     0.002     28.64
-K             2.046e-02
-   K+              2.046e-02   1.774e-02    -1.689    -1.751    -0.062      7.95
-Na            1.406e-03
-   Na+             1.406e-03   1.228e-03    -2.852    -2.911    -0.059     -3.16
-O(0)          8.967e-10
-   O2              4.484e-10   4.506e-10    -9.348    -9.346     0.002     27.75
+   H2              0.000e+00   0.000e+00   -45.615   -45.612     0.002     28.64
+K             2.221e-02
+   K+              2.221e-02   1.922e-02    -1.653    -1.716    -0.063      7.95
+Na            3.538e-04
+   Na+             3.538e-04   3.083e-04    -3.451    -3.511    -0.060     -3.16
+O(0)          8.151e-10
+   O2              4.076e-10   4.097e-10    -9.390    -9.388     0.002     27.75
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(274 K,   1 atm)
 
-  H2(g)           -42.60    -45.62   -3.02  H2
+  H2(g)           -42.59    -45.61   -3.02  H2
   H2O(g)           -2.16     -0.00    2.16  H2O
-  Halite           -6.58     -5.03    1.55  NaCl
-  O2(g)            -6.67     -9.35   -2.68  O2
-  Sylvite          -4.64     -3.87    0.77  KCl
+  Halite           -7.37     -5.82    1.55  NaCl
+  O2(g)            -6.71     -9.39   -2.68  O2
+  Sylvite          -4.80     -4.02    0.77  KCl
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
 
-Using mix 18.	
-Using exchange 18.	Exchange assemblage after simulation 4.
+Using mix 7.	
+Using exchange 7.	Exchange assemblage after simulation 6.
 
-Mixture 18.	
+Mixture 7.	
 
-	  0.000e+00 Solution 17	Solution after simulation 4.                           
-	  1.000e+00 Solution 18	Solution after simulation 4.                           
-	  0.000e+00 Solution 19	Solution after simulation 4.                           
+	  0.000e+00 Solution 6	Solution after simulation 6.                           
+	  1.000e+00 Solution 7	Solution after simulation 6.                           
+	  0.000e+00 Solution 8	Solution after simulation 6.                           
 
 -----------------------------Exchange composition------------------------------
 
@@ -8734,450 +4908,34 @@ X                4.800e-02 mol
 	                               Equiv-    Equivalent      Log 
 	Species             Moles      alents      Fraction     Gamma
 
-	KX                4.534e-02   4.534e-02   9.446e-01     0.000
-	NaX               2.661e-03   2.661e-03   5.543e-02    -0.059
+	KX                4.776e-02   4.776e-02   9.949e-01     0.000
+	NaX               2.446e-04   2.446e-04   5.096e-03    -0.060
 
 -----------------------------Solution composition------------------------------
 
 	Elements           Molality       Moles
 
-	Br                1.366e-02   1.366e-02
-	Cl                8.260e-03   8.260e-03
-	K                 2.086e-02   2.086e-02
-	Na                1.061e-03   1.061e-03
+	Br                1.913e-02   1.913e-02
+	Cl                3.862e-03   3.862e-03
+	K                 2.289e-02   2.289e-02
+	Na                1.014e-04   1.014e-04
 
 ----------------------------Description of solution----------------------------
 
-                                       pH  =   7.093      Charge balance
-                                       pe  =  14.237      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,   1°C)  = 1692
-                          Density (g/cm³)  =   1.00152
-                               Volume (L)  =   1.00070
-                        Viscosity (mPa s)  =   1.71615
+                                       pH  =   7.064      Charge balance
+                                       pe  =  14.334      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm,   1°C)  = 1759
+                          Density (g/cm³)  =   1.00176
+                               Volume (L)  =   1.00080
+                        Viscosity (mPa s)  =   1.75105
                         Activity of water  =   0.999
-                 Ionic strength (mol/kgw)  =   2.192e-02
+                 Ionic strength (mol/kgw)  =   2.299e-02
                        Mass of water (kg)  =   1.000e+00
-                 Total alkalinity (eq/kg)  =  -7.240e-08
-                         Temperature (°C)  =   1.21
-                           Pressure (atm)  =  1.00
-                  Electrical balance (eq)  =   9.949e-08
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
-                               Iterations  =   2
-                                  Total H  = 1.110124e+02
-                                  Total O  = 5.550622e+01
-
-----------------------------Distribution of species----------------------------
-
-                                               Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
-
-   H+              9.072e-08   8.070e-08    -7.042    -7.093    -0.051      0.00
-   OH-             1.854e-08   1.606e-08    -7.732    -7.794    -0.062     -5.88
-   H2O             5.551e+01   9.993e-01     1.744    -0.000     0.000     18.02
-Br            1.366e-02
-   Br-             1.366e-02   1.180e-02    -1.865    -1.928    -0.064     22.66
-Cl            8.260e-03
-   Cl-             8.260e-03   7.167e-03    -2.083    -2.145    -0.062     16.67
-   HCl             2.261e-10   2.310e-10    -9.646    -9.636     0.009     (0)  
-H(0)          0.000e+00
-   H2              0.000e+00   0.000e+00   -45.700   -45.698     0.002     28.64
-K             2.086e-02
-   K+              2.086e-02   1.808e-02    -1.681    -1.743    -0.062      7.93
-Na            1.061e-03
-   Na+             1.061e-03   9.263e-04    -2.974    -3.033    -0.059     -3.20
-O(0)          9.346e-10
-   O2              4.673e-10   4.696e-10    -9.330    -9.328     0.002     27.70
-
-------------------------------Saturation indices-------------------------------
-
-  Phase               SI** log IAP   log K(274 K,   1 atm)
-
-  H2(g)           -42.68    -45.70   -3.02  H2
-  H2O(g)           -2.17     -0.00    2.17  H2O
-  Halite           -6.73     -5.18    1.55  NaCl
-  O2(g)            -6.66     -9.33   -2.67  O2
-  Sylvite          -4.66     -3.89    0.77  KCl
-
-**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
-  For ideal gases, phi = 1.
-
-Using mix 19.	
-Using exchange 19.	Exchange assemblage after simulation 4.
-
-Mixture 19.	
-
-	  0.000e+00 Solution 18	Solution after simulation 4.                           
-	  1.000e+00 Solution 19	Solution after simulation 4.                           
-	  0.000e+00 Solution 20	Solution after simulation 4.                           
-
------------------------------Exchange composition------------------------------
-
-X                4.800e-02 mol
-
-	                               Equiv-    Equivalent      Log 
-	Species             Moles      alents      Fraction     Gamma
-
-	KX                4.602e-02   4.602e-02   9.587e-01     0.000
-	NaX               1.982e-03   1.982e-03   4.130e-02    -0.059
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	Br                1.419e-02   1.419e-02
-	Cl                7.792e-03   7.792e-03
-	K                 2.119e-02   2.119e-02
-	Na                7.913e-04   7.913e-04
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   7.093      Charge balance
-                                       pe  =  14.268      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,   1°C)  = 1686
-                          Density (g/cm³)  =   1.00154
-                               Volume (L)  =   1.00072
-                        Viscosity (mPa s)  =   1.73253
-                        Activity of water  =   0.999
-                 Ionic strength (mol/kgw)  =   2.198e-02
-                       Mass of water (kg)  =   1.000e+00
-                 Total alkalinity (eq/kg)  =  -7.290e-08
-                         Temperature (°C)  =   0.93
-                           Pressure (atm)  =  1.00
-                  Electrical balance (eq)  =   9.948e-08
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
-                               Iterations  =   2
-                                  Total H  = 1.110124e+02
-                                  Total O  = 5.550622e+01
-
-----------------------------Distribution of species----------------------------
-
-                                               Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
-
-   H+              9.072e-08   8.070e-08    -7.042    -7.093    -0.051      0.00
-   OH-             1.804e-08   1.563e-08    -7.744    -7.806    -0.062     -5.92
-   H2O             5.551e+01   9.993e-01     1.744    -0.000     0.000     18.02
-Br            1.419e-02
-   Br-             1.419e-02   1.225e-02    -1.848    -1.912    -0.064     22.62
-Cl            7.792e-03
-   Cl-             7.792e-03   6.761e-03    -2.108    -2.170    -0.062     16.64
-   HCl             2.136e-10   2.183e-10    -9.670    -9.661     0.009     (0)  
-H(0)          0.000e+00
-   H2              0.000e+00   0.000e+00   -45.762   -45.760     0.002     28.64
-K             2.119e-02
-   K+              2.119e-02   1.837e-02    -1.674    -1.736    -0.062      7.90
-Na            7.913e-04
-   Na+             7.913e-04   6.906e-04    -3.102    -3.161    -0.059     -3.23
-O(0)          9.698e-10
-   O2              4.849e-10   4.873e-10    -9.314    -9.312     0.002     27.65
-
-------------------------------Saturation indices-------------------------------
-
-  Phase               SI** log IAP   log K(274 K,   1 atm)
-
-  H2(g)           -42.74    -45.76   -3.02  H2
-  H2O(g)           -2.18     -0.00    2.18  H2O
-  Halite           -6.88     -5.33    1.55  NaCl
-  O2(g)            -6.64     -9.31   -2.67  O2
-  Sylvite          -4.68     -3.91    0.77  KCl
-
-**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
-  For ideal gases, phi = 1.
-
-Using mix 20.	
-Using exchange 20.	Exchange assemblage after simulation 4.
-
-Mixture 20.	
-
-	  0.000e+00 Solution 19	Solution after simulation 4.                           
-	  1.000e+00 Solution 20	Solution after simulation 4.                           
-	  0.000e+00 Solution 21	Solution after simulation 4.                           
-
------------------------------Exchange composition------------------------------
-
-X                4.800e-02 mol
-
-	                               Equiv-    Equivalent      Log 
-	Species             Moles      alents      Fraction     Gamma
-
-	KX                4.654e-02   4.654e-02   9.696e-01     0.000
-	NaX               1.459e-03   1.459e-03   3.040e-02    -0.059
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	Br                1.468e-02   1.468e-02
-	Cl                7.364e-03   7.364e-03
-	K                 2.146e-02   2.146e-02
-	Na                5.832e-04   5.832e-04
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   7.093      Charge balance
-                                       pe  =  14.294      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,   1°C)  = 1683
-                          Density (g/cm³)  =   1.00155
-                               Volume (L)  =   1.00074
-                        Viscosity (mPa s)  =   1.74572
-                        Activity of water  =   0.999
-                 Ionic strength (mol/kgw)  =   2.205e-02
-                       Mass of water (kg)  =   1.000e+00
-                 Total alkalinity (eq/kg)  =  -7.328e-08
-                         Temperature (°C)  =   0.70
-                           Pressure (atm)  =  1.00
-                  Electrical balance (eq)  =   9.947e-08
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
-                               Iterations  =   2
-                                  Total H  = 1.110124e+02
-                                  Total O  = 5.550622e+01
-
-----------------------------Distribution of species----------------------------
-
-                                               Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
-
-   H+              9.073e-08   8.070e-08    -7.042    -7.093    -0.051      0.00
-   OH-             1.765e-08   1.529e-08    -7.753    -7.816    -0.062     -5.95
-   H2O             5.551e+01   9.993e-01     1.744    -0.000     0.000     18.02
-Br            1.468e-02
-   Br-             1.468e-02   1.268e-02    -1.833    -1.897    -0.064     22.59
-Cl            7.364e-03
-   Cl-             7.364e-03   6.389e-03    -2.133    -2.195    -0.062     16.61
-   HCl             2.021e-10   2.065e-10    -9.694    -9.685     0.009     (0)  
-H(0)          0.000e+00
-   H2              0.000e+00   0.000e+00   -45.812   -45.810     0.002     28.64
-K             2.146e-02
-   K+              2.146e-02   1.860e-02    -1.668    -1.730    -0.062      7.89
-Na            5.832e-04
-   Na+             5.832e-04   5.089e-04    -3.234    -3.293    -0.059     -3.26
-O(0)          1.002e-09
-   O2              5.012e-10   5.037e-10    -9.300    -9.298     0.002     27.61
-
-------------------------------Saturation indices-------------------------------
-
-  Phase               SI** log IAP   log K(273 K,   1 atm)
-
-  H2(g)           -42.80    -45.81   -3.01  H2
-  H2O(g)           -2.19     -0.00    2.19  H2O
-  Halite           -7.04     -5.49    1.55  NaCl
-  O2(g)            -6.63     -9.30   -2.67  O2
-  Sylvite          -4.69     -3.92    0.77  KCl
-
-**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
-  For ideal gases, phi = 1.
-
-Using mix 21.	
-Using exchange 21.	Exchange assemblage after simulation 4.
-
-Mixture 21.	
-
-	  0.000e+00 Solution 20	Solution after simulation 4.                           
-	  1.000e+00 Solution 21	Solution after simulation 4.                           
-	  0.000e+00 Solution 22	Solution after simulation 4.                           
-
------------------------------Exchange composition------------------------------
-
-X                4.800e-02 mol
-
-	                               Equiv-    Equivalent      Log 
-	Species             Moles      alents      Fraction     Gamma
-
-	KX                4.694e-02   4.694e-02   9.779e-01     0.000
-	NaX               1.061e-03   1.061e-03   2.211e-02    -0.059
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	Br                1.514e-02   1.514e-02
-	Cl                6.976e-03   6.976e-03
-	K                 2.169e-02   2.169e-02
-	Na                4.250e-04   4.250e-04
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   7.093      Charge balance
-                                       pe  =  14.314      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,   1°C)  = 1681
-                          Density (g/cm³)  =   1.00156
-                               Volume (L)  =   1.00075
-                        Viscosity (mPa s)  =   1.75616
-                        Activity of water  =   0.999
-                 Ionic strength (mol/kgw)  =   2.211e-02
-                       Mass of water (kg)  =   1.000e+00
-                 Total alkalinity (eq/kg)  =  -7.357e-08
-                         Temperature (°C)  =   0.53
-                           Pressure (atm)  =  1.00
-                  Electrical balance (eq)  =   9.946e-08
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
-                               Iterations  =   2
-                                  Total H  = 1.110124e+02
-                                  Total O  = 5.550622e+01
-
-----------------------------Distribution of species----------------------------
-
-                                               Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
-
-   H+              9.074e-08   8.070e-08    -7.042    -7.093    -0.051      0.00
-   OH-             1.736e-08   1.503e-08    -7.761    -7.823    -0.062     -5.98
-   H2O             5.551e+01   9.992e-01     1.744    -0.000     0.000     18.02
-Br            1.514e-02
-   Br-             1.514e-02   1.307e-02    -1.820    -1.884    -0.064     22.56
-Cl            6.976e-03
-   Cl-             6.976e-03   6.051e-03    -2.156    -2.218    -0.062     16.59
-   HCl             1.916e-10   1.958e-10    -9.718    -9.708     0.009     (0)  
-H(0)          0.000e+00
-   H2              0.000e+00   0.000e+00   -45.852   -45.850     0.002     28.64
-K             2.169e-02
-   K+              2.169e-02   1.880e-02    -1.664    -1.726    -0.062      7.87
-Na            4.250e-04
-   Na+             4.250e-04   3.708e-04    -3.372    -3.431    -0.059     -3.28
-O(0)          1.032e-09
-   O2              5.160e-10   5.187e-10    -9.287    -9.285     0.002     27.58
-
-------------------------------Saturation indices-------------------------------
-
-  Phase               SI** log IAP   log K(273 K,   1 atm)
-
-  H2(g)           -42.84    -45.85   -3.01  H2
-  H2O(g)           -2.19     -0.00    2.19  H2O
-  Halite           -7.20     -5.65    1.55  NaCl
-  O2(g)            -6.62     -9.29   -2.66  O2
-  Sylvite          -4.71     -3.94    0.77  KCl
-
-**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
-  For ideal gases, phi = 1.
-
-Using mix 22.	
-Using exchange 22.	Exchange assemblage after simulation 4.
-
-Mixture 22.	
-
-	  0.000e+00 Solution 21	Solution after simulation 4.                           
-	  1.000e+00 Solution 22	Solution after simulation 4.                           
-	  0.000e+00 Solution 23	Solution after simulation 4.                           
-
------------------------------Exchange composition------------------------------
-
-X                4.800e-02 mol
-
-	                               Equiv-    Equivalent      Log 
-	Species             Moles      alents      Fraction     Gamma
-
-	KX                4.724e-02   4.724e-02   9.841e-01     0.000
-	NaX               7.634e-04   7.634e-04   1.590e-02    -0.059
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	Br                1.555e-02   1.555e-02
-	Cl                6.626e-03   6.626e-03
-	K                 2.187e-02   2.187e-02
-	Na                3.063e-04   3.063e-04
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   7.093      Charge balance
-                                       pe  =  14.330      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,   0°C)  = 1681
-                          Density (g/cm³)  =   1.00157
-                               Volume (L)  =   1.00077
-                        Viscosity (mPa s)  =   1.76432
-                        Activity of water  =   0.999
-                 Ionic strength (mol/kgw)  =   2.218e-02
-                       Mass of water (kg)  =   1.000e+00
-                 Total alkalinity (eq/kg)  =  -7.380e-08
-                         Temperature (°C)  =   0.39
-                           Pressure (atm)  =  1.00
-                  Electrical balance (eq)  =   9.946e-08
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
-                               Iterations  =   2
-                                  Total H  = 1.110124e+02
-                                  Total O  = 5.550622e+01
-
-----------------------------Distribution of species----------------------------
-
-                                               Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
-
-   H+              9.074e-08   8.070e-08    -7.042    -7.093    -0.051      0.00
-   OH-             1.713e-08   1.483e-08    -7.766    -7.829    -0.063     -6.00
-   H2O             5.551e+01   9.992e-01     1.744    -0.000     0.000     18.02
-Br            1.555e-02
-   Br-             1.555e-02   1.343e-02    -1.808    -1.872    -0.064     22.54
-Cl            6.626e-03
-   Cl-             6.626e-03   5.746e-03    -2.179    -2.241    -0.062     16.58
-   HCl             1.821e-10   1.861e-10    -9.740    -9.730     0.009     (0)  
-H(0)          0.000e+00
-   H2              0.000e+00   0.000e+00   -45.883   -45.881     0.002     28.64
-K             2.187e-02
-   K+              2.187e-02   1.895e-02    -1.660    -1.722    -0.062      7.86
-Na            3.063e-04
-   Na+             3.063e-04   2.672e-04    -3.514    -3.573    -0.059     -3.30
-O(0)          1.059e-09
-   O2              5.295e-10   5.322e-10    -9.276    -9.274     0.002     27.56
-
-------------------------------Saturation indices-------------------------------
-
-  Phase               SI** log IAP   log K(273 K,   1 atm)
-
-  H2(g)           -42.87    -45.88   -3.01  H2
-  H2O(g)           -2.20     -0.00    2.20  H2O
-  Halite           -7.36     -5.81    1.55  NaCl
-  O2(g)            -6.61     -9.27   -2.66  O2
-  Sylvite          -4.73     -3.96    0.77  KCl
-
-**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
-  For ideal gases, phi = 1.
-
-Using mix 23.	
-Using exchange 23.	Exchange assemblage after simulation 4.
-
-Mixture 23.	
-
-	  0.000e+00 Solution 22	Solution after simulation 4.                           
-	  1.000e+00 Solution 23	Solution after simulation 4.                           
-	  0.000e+00 Solution 24	Solution after simulation 4.                           
-
------------------------------Exchange composition------------------------------
-
-X                4.800e-02 mol
-
-	                               Equiv-    Equivalent      Log 
-	Species             Moles      alents      Fraction     Gamma
-
-	KX                4.746e-02   4.746e-02   9.887e-01     0.000
-	NaX               5.434e-04   5.434e-04   1.132e-02    -0.059
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	Br                1.593e-02   1.593e-02
-	Cl                6.314e-03   6.314e-03
-	K                 2.202e-02   2.202e-02
-	Na                2.185e-04   2.185e-04
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   7.093      Charge balance
-                                       pe  =  14.343      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,   0°C)  = 1682
-                          Density (g/cm³)  =   1.00158
-                               Volume (L)  =   1.00078
-                        Viscosity (mPa s)  =   1.77059
-                        Activity of water  =   0.999
-                 Ionic strength (mol/kgw)  =   2.224e-02
-                       Mass of water (kg)  =   1.000e+00
-                 Total alkalinity (eq/kg)  =  -7.396e-08
-                         Temperature (°C)  =   0.29
-                           Pressure (atm)  =  1.00
+                 Total alkalinity (eq/kg)  =  -8.102e-08
+                         Temperature (°C)  =   0.60
                   Electrical balance (eq)  =   9.945e-08
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
-                               Iterations  =   2
+                               Iterations  =   3
                                   Total H  = 1.110124e+02
                                   Total O  = 5.550622e+01
 
@@ -9186,44 +4944,44 @@ X                4.800e-02 mol
                                                Log       Log       Log    mole V
    Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
-   H+              9.075e-08   8.069e-08    -7.042    -7.093    -0.051      0.00
-   OH-             1.696e-08   1.468e-08    -7.771    -7.833    -0.063     -6.01
+   H+              9.728e-08   8.638e-08    -7.012    -7.064    -0.052      0.00
+   OH-             1.637e-08   1.415e-08    -7.786    -7.849    -0.064     -5.97
    H2O             5.551e+01   9.992e-01     1.744    -0.000     0.000     18.02
-Br            1.593e-02
-   Br-             1.593e-02   1.375e-02    -1.798    -1.862    -0.064     22.53
-Cl            6.314e-03
-   Cl-             6.314e-03   5.475e-03    -2.200    -2.262    -0.062     16.56
-   HCl             1.736e-10   1.774e-10    -9.760    -9.751     0.009     (0)  
+Br            1.913e-02
+   Br-             1.913e-02   1.648e-02    -1.718    -1.783    -0.065     22.57
+Cl            3.862e-03
+   Cl-             3.862e-03   3.342e-03    -2.413    -2.476    -0.063     16.60
+   HCl             1.131e-10   1.157e-10    -9.946    -9.937     0.010     (0)  
 H(0)          0.000e+00
-   H2              0.000e+00   0.000e+00   -45.908   -45.906     0.002     28.64
-K             2.202e-02
-   K+              2.202e-02   1.908e-02    -1.657    -1.719    -0.062      7.86
-Na            2.185e-04
-   Na+             2.185e-04   1.906e-04    -3.661    -3.720    -0.059     -3.31
-O(0)          1.083e-09
-   O2              5.416e-10   5.443e-10    -9.266    -9.264     0.002     27.54
+   H2              0.000e+00   0.000e+00   -45.834   -45.831     0.002     28.64
+K             2.289e-02
+   K+              2.289e-02   1.979e-02    -1.640    -1.704    -0.063      7.88
+Na            1.014e-04
+   Na+             1.014e-04   8.826e-05    -3.994    -4.054    -0.060     -3.27
+O(0)          1.013e-09
+   O2              5.067e-10   5.094e-10    -9.295    -9.293     0.002     27.59
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(273 K,   1 atm)
 
-  H2(g)           -42.89    -45.91   -3.01  H2
-  H2O(g)           -2.20     -0.00    2.20  H2O
-  Halite           -7.53     -5.98    1.55  NaCl
-  O2(g)            -6.60     -9.26   -2.66  O2
-  Sylvite          -4.75     -3.98    0.77  KCl
+  H2(g)           -42.82    -45.83   -3.01  H2
+  H2O(g)           -2.19     -0.00    2.19  H2O
+  Halite           -8.08     -6.53    1.55  NaCl
+  O2(g)            -6.63     -9.29   -2.67  O2
+  Sylvite          -4.95     -4.18    0.77  KCl
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
 
-Using mix 24.	
-Using exchange 24.	Exchange assemblage after simulation 4.
+Using mix 8.	
+Using exchange 8.	Exchange assemblage after simulation 6.
 
-Mixture 24.	
+Mixture 8.	
 
-	  0.000e+00 Solution 23	Solution after simulation 4.                           
-	  1.000e+00 Solution 24	Solution after simulation 4.                           
-	  0.000e+00 Solution 25	Solution after simulation 4.                           
+	  0.000e+00 Solution 7	Solution after simulation 6.                           
+	  1.000e+00 Solution 8	Solution after simulation 6.                           
+	  0.000e+00 Solution 9	Solution after simulation 6.                           
 
 -----------------------------Exchange composition------------------------------
 
@@ -9232,35 +4990,34 @@ X                4.800e-02 mol
 	                               Equiv-    Equivalent      Log 
 	Species             Moles      alents      Fraction     Gamma
 
-	KX                4.762e-02   4.762e-02   9.920e-01     0.000
-	NaX               3.832e-04   3.832e-04   7.982e-03    -0.059
+	KX                4.794e-02   4.794e-02   9.986e-01     0.000
+	NaX               6.490e-05   6.490e-05   1.352e-03    -0.060
 
 -----------------------------Solution composition------------------------------
 
 	Elements           Molality       Moles
 
-	Br                1.626e-02   1.626e-02
-	Cl                6.041e-03   6.041e-03
-	K                 2.215e-02   2.215e-02
-	Na                1.544e-04   1.544e-04
+	Br                2.075e-02   2.075e-02
+	Cl                2.570e-03   2.570e-03
+	K                 2.329e-02   2.329e-02
+	Na                2.724e-05   2.724e-05
 
 ----------------------------Description of solution----------------------------
 
-                                       pH  =   7.093      Charge balance
-                                       pe  =  14.353      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,   0°C)  = 1683
-                          Density (g/cm³)  =   1.00160
-                               Volume (L)  =   1.00079
-                        Viscosity (mPa s)  =   1.77534
+                                       pH  =   7.062      Charge balance
+                                       pe  =  14.391      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm,   0°C)  = 1764
+                          Density (g/cm³)  =   1.00182
+                               Volume (L)  =   1.00084
+                        Viscosity (mPa s)  =   1.77408
                         Activity of water  =   0.999
-                 Ionic strength (mol/kgw)  =   2.230e-02
+                 Ionic strength (mol/kgw)  =   2.332e-02
                        Mass of water (kg)  =   1.000e+00
-                 Total alkalinity (eq/kg)  =  -7.409e-08
-                         Temperature (°C)  =   0.21
-                           Pressure (atm)  =  1.00
+                 Total alkalinity (eq/kg)  =  -8.198e-08
+                         Temperature (°C)  =   0.22
                   Electrical balance (eq)  =   9.945e-08
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
-                               Iterations  =   2
+                               Iterations  =   3
                                   Total H  = 1.110124e+02
                                   Total O  = 5.550622e+01
 
@@ -9269,127 +5026,44 @@ X                4.800e-02 mol
                                                Log       Log       Log    mole V
    Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
-   H+              9.075e-08   8.069e-08    -7.042    -7.093    -0.051      0.00
-   OH-             1.683e-08   1.457e-08    -7.774    -7.837    -0.063     -6.03
+   H+              9.764e-08   8.665e-08    -7.010    -7.062    -0.052      0.00
+   OH-             1.573e-08   1.358e-08    -7.803    -7.867    -0.064     -6.02
    H2O             5.551e+01   9.992e-01     1.744    -0.000     0.000     18.02
-Br            1.626e-02
-   Br-             1.626e-02   1.403e-02    -1.789    -1.853    -0.064     22.52
-Cl            6.041e-03
-   Cl-             6.041e-03   5.238e-03    -2.219    -2.281    -0.062     16.55
-   HCl             1.662e-10   1.698e-10    -9.779    -9.770     0.009     (0)  
-H(0)          0.000e+00
-   H2              0.000e+00   0.000e+00   -45.927   -45.925     0.002     28.65
-K             2.215e-02
-   K+              2.215e-02   1.918e-02    -1.655    -1.717    -0.062      7.85
-Na            1.544e-04
-   Na+             1.544e-04   1.346e-04    -3.811    -3.871    -0.059     -3.32
-O(0)          1.104e-09
-   O2              5.521e-10   5.550e-10    -9.258    -9.256     0.002     27.53
-
-------------------------------Saturation indices-------------------------------
-
-  Phase               SI** log IAP   log K(273 K,   1 atm)
-
-  H2(g)           -42.91    -45.93   -3.01  H2
-  H2O(g)           -2.20     -0.00    2.20  H2O
-  Halite           -7.70     -6.15    1.55  NaCl
-  O2(g)            -6.59     -9.26   -2.66  O2
-  Sylvite          -4.76     -4.00    0.76  KCl
-
-**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
-  For ideal gases, phi = 1.
-
-Using mix 25.	
-Using exchange 25.	Exchange assemblage after simulation 4.
-
-Mixture 25.	
-
-	  0.000e+00 Solution 24	Solution after simulation 4.                           
-	  1.000e+00 Solution 25	Solution after simulation 4.                           
-	  0.000e+00 Solution 26	Solution after simulation 4.                           
-
------------------------------Exchange composition------------------------------
-
-X                4.800e-02 mol
-
-	                               Equiv-    Equivalent      Log 
-	Species             Moles      alents      Fraction     Gamma
-
-	KX                4.773e-02   4.773e-02   9.944e-01     0.000
-	NaX               2.681e-04   2.681e-04   5.586e-03    -0.059
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	Br                1.655e-02   1.655e-02
-	Cl                5.807e-03   5.807e-03
-	K                 2.224e-02   2.224e-02
-	Na                1.082e-04   1.082e-04
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   7.093      Charge balance
-                                       pe  =  14.360      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,   0°C)  = 1685
-                          Density (g/cm³)  =   1.00161
-                               Volume (L)  =   1.00079
-                        Viscosity (mPa s)  =   1.77888
-                        Activity of water  =   0.999
-                 Ionic strength (mol/kgw)  =   2.235e-02
-                       Mass of water (kg)  =   1.000e+00
-                 Total alkalinity (eq/kg)  =  -7.418e-08
-                         Temperature (°C)  =   0.15
-                           Pressure (atm)  =  1.00
-                  Electrical balance (eq)  =   9.944e-08
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
-                               Iterations  =   2
-                                  Total H  = 1.110124e+02
-                                  Total O  = 5.550622e+01
-
-----------------------------Distribution of species----------------------------
-
-                                               Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
-
-   H+              9.076e-08   8.069e-08    -7.042    -7.093    -0.051      0.00
-   OH-             1.674e-08   1.449e-08    -7.776    -7.839    -0.063     -6.03
-   H2O             5.551e+01   9.992e-01     1.744    -0.000     0.000     18.02
-Br            1.655e-02
-   Br-             1.655e-02   1.428e-02    -1.781    -1.845    -0.064     22.51
-Cl            5.807e-03
-   Cl-             5.807e-03   5.034e-03    -2.236    -2.298    -0.062     16.55
-   HCl             1.597e-10   1.633e-10    -9.797    -9.787     0.010     (0)  
+Br            2.075e-02
+   Br-             2.075e-02   1.786e-02    -1.683    -1.748    -0.065     22.52
+Cl            2.570e-03
+   Cl-             2.570e-03   2.222e-03    -2.590    -2.653    -0.063     16.56
+   HCl             7.561e-11   7.735e-11   -10.121   -10.112     0.010     (0)  
 H(0)          0.000e+00
    H2              0.000e+00   0.000e+00   -45.942   -45.940     0.002     28.65
-K             2.224e-02
-   K+              2.224e-02   1.927e-02    -1.653    -1.715    -0.062      7.85
-Na            1.082e-04
-   Na+             1.082e-04   9.439e-05    -3.966    -4.025    -0.059     -3.33
-O(0)          1.122e-09
-   O2              5.612e-10   5.641e-10    -9.251    -9.249     0.002     27.51
+K             2.329e-02
+   K+              2.329e-02   2.012e-02    -1.633    -1.696    -0.064      7.85
+Na            2.724e-05
+   Na+             2.724e-05   2.370e-05    -4.565    -4.625    -0.060     -3.31
+O(0)          1.193e-09
+   O2              5.966e-10   5.998e-10    -9.224    -9.222     0.002     27.53
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(273 K,   1 atm)
 
   H2(g)           -42.93    -45.94   -3.01  H2
-  H2O(g)           -2.21     -0.00    2.21  H2O
-  Halite           -7.87     -6.32    1.55  NaCl
-  O2(g)            -6.59     -9.25   -2.66  O2
-  Sylvite          -4.78     -4.01    0.76  KCl
+  H2O(g)           -2.20     -0.00    2.20  H2O
+  Halite           -8.83     -7.28    1.55  NaCl
+  O2(g)            -6.56     -9.22   -2.66  O2
+  Sylvite          -5.11     -4.35    0.77  KCl
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
 
-Using mix 26.	
-Using exchange 26.	Exchange assemblage after simulation 4.
+Using mix 9.	
+Using exchange 9.	Exchange assemblage after simulation 6.
 
-Mixture 26.	
+Mixture 9.	
 
-	  0.000e+00 Solution 25	Solution after simulation 4.                           
-	  1.000e+00 Solution 26	Solution after simulation 4.                           
-	  0.000e+00 Solution 27	Solution after simulation 4.                           
+	  0.000e+00 Solution 8	Solution after simulation 6.                           
+	  1.000e+00 Solution 9	Solution after simulation 6.                           
+	  0.000e+00 Solution 10	Solution after simulation 6.                           
 
 -----------------------------Exchange composition------------------------------
 
@@ -9398,118 +5072,34 @@ X                4.800e-02 mol
 	                               Equiv-    Equivalent      Log 
 	Species             Moles      alents      Fraction     Gamma
 
-	KX                4.781e-02   4.781e-02   9.961e-01     0.000
-	NaX               1.870e-04   1.870e-04   3.896e-03    -0.059
+	KX                4.798e-02   4.798e-02   9.997e-01     0.000
+	NaX               1.662e-05   1.662e-05   3.462e-04    -0.061
 
 -----------------------------Solution composition------------------------------
 
 	Elements           Molality       Moles
 
-	Br                1.679e-02   1.679e-02
-	Cl                5.612e-03   5.612e-03
-	K                 2.232e-02   2.232e-02
-	Na                7.562e-05   7.562e-05
+	Br                2.177e-02   2.177e-02
+	Cl                1.765e-03   1.765e-03
+	K                 2.352e-02   2.352e-02
+	Na                7.034e-06   7.034e-06
 
 ----------------------------Description of solution----------------------------
 
-                                       pH  =   7.093      Charge balance
-                                       pe  =  14.366      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,   0°C)  = 1687
-                          Density (g/cm³)  =   1.00162
-                               Volume (L)  =   1.00080
-                        Viscosity (mPa s)  =   1.78146
+                                       pH  =   7.061      Charge balance
+                                       pe  =  14.419      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm,   0°C)  = 1773
+                          Density (g/cm³)  =   1.00186
+                               Volume (L)  =   1.00086
+                        Viscosity (mPa s)  =   1.78288
                         Activity of water  =   0.999
-                 Ionic strength (mol/kgw)  =   2.240e-02
+                 Ionic strength (mol/kgw)  =   2.353e-02
                        Mass of water (kg)  =   1.000e+00
-                 Total alkalinity (eq/kg)  =  -7.425e-08
-                         Temperature (°C)  =   0.11
-                           Pressure (atm)  =  1.00
-                  Electrical balance (eq)  =   9.944e-08
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
-                               Iterations  =   2
-                                  Total H  = 1.110124e+02
-                                  Total O  = 5.550622e+01
-
-----------------------------Distribution of species----------------------------
-
-                                               Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
-
-   H+              9.076e-08   8.069e-08    -7.042    -7.093    -0.051      0.00
-   OH-             1.667e-08   1.443e-08    -7.778    -7.841    -0.063     -6.04
-   H2O             5.551e+01   9.992e-01     1.744    -0.000     0.000     18.02
-Br            1.679e-02
-   Br-             1.679e-02   1.448e-02    -1.775    -1.839    -0.064     22.50
-Cl            5.612e-03
-   Cl-             5.612e-03   4.864e-03    -2.251    -2.313    -0.062     16.54
-   HCl             1.544e-10   1.578e-10    -9.811    -9.802     0.010     (0)  
-H(0)          0.000e+00
-   H2              0.000e+00   0.000e+00   -45.953   -45.951     0.002     28.65
-K             2.232e-02
-   K+              2.232e-02   1.933e-02    -1.651    -1.714    -0.062      7.84
-Na            7.562e-05
-   Na+             7.562e-05   6.594e-05    -4.121    -4.181    -0.059     -3.33
-O(0)          1.138e-09
-   O2              5.689e-10   5.718e-10    -9.245    -9.243     0.002     27.51
-
-------------------------------Saturation indices-------------------------------
-
-  Phase               SI** log IAP   log K(273 K,   1 atm)
-
-  H2(g)           -42.94    -45.95   -3.01  H2
-  H2O(g)           -2.21     -0.00    2.21  H2O
-  Halite           -8.04     -6.49    1.55  NaCl
-  O2(g)            -6.58     -9.24   -2.66  O2
-  Sylvite          -4.79     -4.03    0.76  KCl
-
-**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
-  For ideal gases, phi = 1.
-
-Using mix 27.	
-Using exchange 27.	Exchange assemblage after simulation 4.
-
-Mixture 27.	
-
-	  0.000e+00 Solution 26	Solution after simulation 4.                           
-	  1.000e+00 Solution 27	Solution after simulation 4.                           
-	  0.000e+00 Solution 28	Solution after simulation 4.                           
-
------------------------------Exchange composition------------------------------
-
-X                4.800e-02 mol
-
-	                               Equiv-    Equivalent      Log 
-	Species             Moles      alents      Fraction     Gamma
-
-	KX                4.787e-02   4.787e-02   9.973e-01     0.000
-	NaX               1.312e-04   1.312e-04   2.734e-03    -0.060
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	Br                1.698e-02   1.698e-02
-	Cl                5.455e-03   5.455e-03
-	K                 2.238e-02   2.238e-02
-	Na                5.313e-05   5.313e-05
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   7.093      Charge balance
-                                       pe  =  14.370      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,   0°C)  = 1688
-                          Density (g/cm³)  =   1.00162
-                               Volume (L)  =   1.00080
-                        Viscosity (mPa s)  =   1.78330
-                        Activity of water  =   0.999
-                 Ionic strength (mol/kgw)  =   2.244e-02
-                       Mass of water (kg)  =   1.000e+00
-                 Total alkalinity (eq/kg)  =  -7.429e-08
+                 Total alkalinity (eq/kg)  =  -8.253e-08
                          Temperature (°C)  =   0.08
-                           Pressure (atm)  =  1.00
-                  Electrical balance (eq)  =   9.944e-08
+                  Electrical balance (eq)  =   9.945e-08
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
-                               Iterations  =   2
+                               Iterations  =   3
                                   Total H  = 1.110124e+02
                                   Total O  = 5.550622e+01
 
@@ -9518,44 +5108,44 @@ X                4.800e-02 mol
                                                Log       Log       Log    mole V
    Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
-   H+              9.077e-08   8.068e-08    -7.042    -7.093    -0.051      0.00
-   OH-             1.662e-08   1.438e-08    -7.779    -7.842    -0.063     -6.04
+   H+              9.795e-08   8.690e-08    -7.009    -7.061    -0.052      0.00
+   OH-             1.547e-08   1.335e-08    -7.810    -7.875    -0.064     -6.04
    H2O             5.551e+01   9.992e-01     1.744    -0.000     0.000     18.02
-Br            1.698e-02
-   Br-             1.698e-02   1.465e-02    -1.770    -1.834    -0.064     22.50
-Cl            5.455e-03
-   Cl-             5.455e-03   4.728e-03    -2.263    -2.325    -0.062     16.54
-   HCl             1.501e-10   1.534e-10    -9.824    -9.814     0.010     (0)  
+Br            2.177e-02
+   Br-             2.177e-02   1.872e-02    -1.662    -1.728    -0.066     22.50
+Cl            1.765e-03
+   Cl-             1.765e-03   1.526e-03    -2.753    -2.817    -0.063     16.54
+   HCl             5.210e-11   5.331e-11   -10.283   -10.273     0.010     (0)  
 H(0)          0.000e+00
-   H2              0.000e+00   0.000e+00   -45.961   -45.959     0.002     28.65
-K             2.238e-02
-   K+              2.238e-02   1.938e-02    -1.650    -1.713    -0.062      7.84
-Na            5.313e-05
-   Na+             5.313e-05   4.632e-05    -4.275    -4.334    -0.060     -3.34
-O(0)          1.150e-09
-   O2              5.750e-10   5.779e-10    -9.240    -9.238     0.002     27.50
+   H2              0.000e+00   0.000e+00   -45.994   -45.992     0.002     28.65
+K             2.352e-02
+   K+              2.352e-02   2.031e-02    -1.628    -1.692    -0.064      7.84
+Na            7.034e-06
+   Na+             7.034e-06   6.117e-06    -5.153    -5.213    -0.061     -3.33
+O(0)          1.331e-09
+   O2              6.656e-10   6.693e-10    -9.177    -9.174     0.002     27.50
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(273 K,   1 atm)
 
-  H2(g)           -42.95    -45.96   -3.01  H2
+  H2(g)           -42.98    -45.99   -3.01  H2
   H2O(g)           -2.21     -0.00    2.21  H2O
-  Halite           -8.21     -6.66    1.55  NaCl
-  O2(g)            -6.58     -9.24   -2.66  O2
-  Sylvite          -4.80     -4.04    0.76  KCl
+  Halite           -9.58     -8.03    1.55  NaCl
+  O2(g)            -6.51     -9.17   -2.66  O2
+  Sylvite          -5.27     -4.51    0.76  KCl
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
 
-Using mix 28.	
-Using exchange 28.	Exchange assemblage after simulation 4.
+Using mix 10.	
+Using exchange 10.	Exchange assemblage after simulation 6.
 
-Mixture 28.	
+Mixture 10.	
 
-	  0.000e+00 Solution 27	Solution after simulation 4.                           
-	  1.000e+00 Solution 28	Solution after simulation 4.                           
-	  0.000e+00 Solution 29	Solution after simulation 4.                           
+	  0.000e+00 Solution 9	Solution after simulation 6.                           
+	  1.000e+00 Solution 10	Solution after simulation 6.                           
+	  0.000e+00 Solution 11	Solution after simulation 6.                           
 
 -----------------------------Exchange composition------------------------------
 
@@ -9564,35 +5154,34 @@ X                4.800e-02 mol
 	                               Equiv-    Equivalent      Log 
 	Species             Moles      alents      Fraction     Gamma
 
-	KX                4.791e-02   4.791e-02   9.980e-01     0.000
-	NaX               9.436e-05   9.436e-05   1.966e-03    -0.060
+	KX                4.800e-02   4.800e-02   9.999e-01     0.000
+	NaX               4.922e-06   4.922e-06   1.025e-04    -0.061
 
 -----------------------------Solution composition------------------------------
 
 	Elements           Molality       Moles
 
-	Br                1.713e-02   1.713e-02
-	Cl                5.337e-03   5.337e-03
-	K                 2.243e-02   2.243e-02
-	Na                3.825e-05   3.825e-05
+	Br                2.225e-02   2.225e-02
+	Cl                1.383e-03   1.383e-03
+	K                 2.363e-02   2.363e-02
+	Na                2.092e-06   2.092e-06
 
 ----------------------------Description of solution----------------------------
 
-                                       pH  =   7.093      Charge balance
-                                       pe  =  14.373      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,   0°C)  = 1689
-                          Density (g/cm³)  =   1.00163
-                               Volume (L)  =   1.00081
-                        Viscosity (mPa s)  =   1.78454
+                                       pH  =   7.060      Charge balance
+                                       pe  =  14.430      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm,   0°C)  = 1778
+                          Density (g/cm³)  =   1.00188
+                               Volume (L)  =   1.00087
+                        Viscosity (mPa s)  =   1.78568
                         Activity of water  =   0.999
-                 Ionic strength (mol/kgw)  =   2.246e-02
+                 Ionic strength (mol/kgw)  =   2.363e-02
                        Mass of water (kg)  =   1.000e+00
-                 Total alkalinity (eq/kg)  =  -7.433e-08
-                         Temperature (°C)  =   0.06
-                           Pressure (atm)  =  1.00
-                  Electrical balance (eq)  =   9.944e-08
+                 Total alkalinity (eq/kg)  =  -8.279e-08
+                         Temperature (°C)  =   0.03
+                  Electrical balance (eq)  =   9.945e-08
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
-                               Iterations  =   2
+                               Iterations  =   3
                                   Total H  = 1.110124e+02
                                   Total O  = 5.550622e+01
 
@@ -9601,210 +5190,45 @@ X                4.800e-02 mol
                                                Log       Log       Log    mole V
    Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
-   H+              9.077e-08   8.068e-08    -7.042    -7.093    -0.051      0.00
-   OH-             1.659e-08   1.435e-08    -7.780    -7.843    -0.063     -6.05
+   H+              9.813e-08   8.704e-08    -7.008    -7.060    -0.052      0.00
+   OH-             1.538e-08   1.327e-08    -7.813    -7.877    -0.064     -6.05
    H2O             5.551e+01   9.992e-01     1.744    -0.000     0.000     18.02
-Br            1.713e-02
-   Br-             1.713e-02   1.477e-02    -1.766    -1.831    -0.064     22.49
-Cl            5.337e-03
-   Cl-             5.337e-03   4.626e-03    -2.273    -2.335    -0.062     16.54
-   HCl             1.468e-10   1.501e-10    -9.833    -9.824     0.010     (0)  
+Br            2.225e-02
+   Br-             2.225e-02   1.913e-02    -1.653    -1.718    -0.066     22.49
+Cl            1.383e-03
+   Cl-             1.383e-03   1.195e-03    -2.859    -2.923    -0.063     16.54
+   HCl             4.088e-11   4.184e-11   -10.388   -10.378     0.010     (0)  
 H(0)          0.000e+00
-   H2              0.000e+00   0.000e+00   -45.967   -45.965     0.002     28.65
-K             2.243e-02
-   K+              2.243e-02   1.942e-02    -1.649    -1.712    -0.063      7.84
-Na            3.825e-05
-   Na+             3.825e-05   3.335e-05    -4.417    -4.477    -0.060     -3.34
-O(0)          1.159e-09
-   O2              5.795e-10   5.826e-10    -9.237    -9.235     0.002     27.50
+   H2              0.000e+00   0.000e+00   -46.015   -46.012     0.002     28.65
+K             2.363e-02
+   K+              2.363e-02   2.040e-02    -1.627    -1.690    -0.064      7.84
+Na            2.092e-06
+   Na+             2.092e-06   1.819e-06    -5.680    -5.740    -0.061     -3.34
+O(0)          1.407e-09
+   O2              7.033e-10   7.071e-10    -9.153    -9.151     0.002     27.49
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(273 K,   1 atm)
 
-  H2(g)           -42.95    -45.96   -3.01  H2
+  H2(g)           -43.00    -46.01   -3.01  H2
   H2O(g)           -2.21     -0.00    2.21  H2O
-  Halite           -8.36     -6.81    1.55  NaCl
-  O2(g)            -6.58     -9.23   -2.66  O2
-  Sylvite          -4.81     -4.05    0.76  KCl
+  Halite          -10.21     -8.66    1.55  NaCl
+  O2(g)            -6.49     -9.15   -2.66  O2
+  Sylvite          -5.38     -4.61    0.76  KCl
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
 
-Using mix 29.	
-Using exchange 29.	Exchange assemblage after simulation 4.
-
-Mixture 29.	
-
-	  0.000e+00 Solution 28	Solution after simulation 4.                           
-	  1.000e+00 Solution 29	Solution after simulation 4.                           
-	  0.000e+00 Solution 30	Solution after simulation 4.                           
-
------------------------------Exchange composition------------------------------
-
-X                4.800e-02 mol
-
-	                               Equiv-    Equivalent      Log 
-	Species             Moles      alents      Fraction     Gamma
-
-	KX                4.793e-02   4.793e-02   9.985e-01     0.000
-	NaX               7.208e-05   7.208e-05   1.502e-03    -0.060
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	Br                1.722e-02   1.722e-02
-	Cl                5.259e-03   5.259e-03
-	K                 2.245e-02   2.245e-02
-	Na                2.924e-05   2.924e-05
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   7.093      Charge balance
-                                       pe  =  14.375      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,   0°C)  = 1690
-                          Density (g/cm³)  =   1.00163
-                               Volume (L)  =   1.00081
-                        Viscosity (mPa s)  =   1.78531
-                        Activity of water  =   0.999
-                 Ionic strength (mol/kgw)  =   2.248e-02
-                       Mass of water (kg)  =   1.000e+00
-                 Total alkalinity (eq/kg)  =  -7.435e-08
-                         Temperature (°C)  =   0.05
-                           Pressure (atm)  =  1.00
-                  Electrical balance (eq)  =   9.944e-08
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
-                               Iterations  =   2
-                                  Total H  = 1.110124e+02
-                                  Total O  = 5.550622e+01
-
-----------------------------Distribution of species----------------------------
-
-                                               Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
-
-   H+              9.077e-08   8.068e-08    -7.042    -7.093    -0.051      0.00
-   OH-             1.657e-08   1.434e-08    -7.781    -7.844    -0.063     -6.05
-   H2O             5.551e+01   9.992e-01     1.744    -0.000     0.000     18.02
-Br            1.722e-02
-   Br-             1.722e-02   1.486e-02    -1.764    -1.828    -0.064     22.49
-Cl            5.259e-03
-   Cl-             5.259e-03   4.558e-03    -2.279    -2.341    -0.062     16.54
-   HCl             1.447e-10   1.479e-10    -9.840    -9.830     0.010     (0)  
-H(0)          0.000e+00
-   H2              0.000e+00   0.000e+00   -45.971   -45.968     0.002     28.65
-K             2.245e-02
-   K+              2.245e-02   1.944e-02    -1.649    -1.711    -0.063      7.84
-Na            2.924e-05
-   Na+             2.924e-05   2.549e-05    -4.534    -4.594    -0.060     -3.34
-O(0)          1.165e-09
-   O2              5.826e-10   5.856e-10    -9.235    -9.232     0.002     27.50
-
-------------------------------Saturation indices-------------------------------
-
-  Phase               SI** log IAP   log K(273 K,   1 atm)
-
-  H2(g)           -42.96    -45.97   -3.01  H2
-  H2O(g)           -2.21     -0.00    2.21  H2O
-  Halite           -8.48     -6.93    1.55  NaCl
-  O2(g)            -6.57     -9.23   -2.66  O2
-  Sylvite          -4.82     -4.05    0.76  KCl
-
-**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
-  For ideal gases, phi = 1.
-
-Using mix 30.	
-Using exchange 30.	Exchange assemblage after simulation 4.
-
-Mixture 30.	
-
-	  0.000e+00 Solution 29	Solution after simulation 4.                           
-	  1.000e+00 Solution 30	Solution after simulation 4.                           
-	  0.000e+00 Solution 31	Solution after simulation 4.                           
-
------------------------------Exchange composition------------------------------
-
-X                4.800e-02 mol
-
-	                               Equiv-    Equivalent      Log 
-	Species             Moles      alents      Fraction     Gamma
-
-	KX                4.794e-02   4.794e-02   9.987e-01     0.000
-	NaX               6.161e-05   6.161e-05   1.284e-03    -0.060
-
------------------------------Solution composition------------------------------
-
-	Elements           Molality       Moles
-
-	Br                1.727e-02   1.727e-02
-	Cl                5.220e-03   5.220e-03
-	K                 2.247e-02   2.247e-02
-	Na                2.500e-05   2.500e-05
-
-----------------------------Description of solution----------------------------
-
-                                       pH  =   7.093      Charge balance
-                                       pe  =  14.376      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,   0°C)  = 1691
-                          Density (g/cm³)  =   1.00163
-                               Volume (L)  =   1.00081
-                        Viscosity (mPa s)  =   1.78567
-                        Activity of water  =   0.999
-                 Ionic strength (mol/kgw)  =   2.249e-02
-                       Mass of water (kg)  =   1.000e+00
-                 Total alkalinity (eq/kg)  =  -7.436e-08
-                         Temperature (°C)  =   0.04
-                           Pressure (atm)  =  1.00
-                  Electrical balance (eq)  =   9.944e-08
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
-                               Iterations  =   2
-                                  Total H  = 1.110124e+02
-                                  Total O  = 5.550622e+01
-
-----------------------------Distribution of species----------------------------
-
-                                               Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
-
-   H+              9.077e-08   8.068e-08    -7.042    -7.093    -0.051      0.00
-   OH-             1.656e-08   1.433e-08    -7.781    -7.844    -0.063     -6.05
-   H2O             5.551e+01   9.992e-01     1.744    -0.000     0.000     18.02
-Br            1.727e-02
-   Br-             1.727e-02   1.490e-02    -1.763    -1.827    -0.064     22.49
-Cl            5.220e-03
-   Cl-             5.220e-03   4.523e-03    -2.282    -2.345    -0.062     16.53
-   HCl             1.436e-10   1.468e-10    -9.843    -9.833     0.010     (0)  
-H(0)          0.000e+00
-   H2              0.000e+00   0.000e+00   -45.972   -45.970     0.002     28.65
-K             2.247e-02
-   K+              2.247e-02   1.945e-02    -1.648    -1.711    -0.063      7.84
-Na            2.500e-05
-   Na+             2.500e-05   2.180e-05    -4.602    -4.662    -0.060     -3.34
-O(0)          1.168e-09
-   O2              5.841e-10   5.872e-10    -9.233    -9.231     0.002     27.50
-
-------------------------------Saturation indices-------------------------------
-
-  Phase               SI** log IAP   log K(273 K,   1 atm)
-
-  H2(g)           -42.96    -45.97   -3.01  H2
-  H2O(g)           -2.21     -0.00    2.21  H2O
-  Halite           -8.55     -7.01    1.55  NaCl
-  O2(g)            -6.57     -9.23   -2.66  O2
-  Sylvite          -4.82     -4.06    0.76  KCl
-
-**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
-  For ideal gases, phi = 1.
-
-WARNING: 
-For balancing negative concentrations in MCD, added in total to the system:
-WARNING: 	 6.3961e-12 moles Na.
 ------------------
 End of simulation.
 ------------------
 
 ------------------------------------
-Reading input data for simulation 5.
+Reading input data for simulation 7.
 ------------------------------------
 
+-------------------------------
+End of Run after 0.327 Seconds.
+-------------------------------
+

From 46e71825e0d0a81858837381c57ecd149b39efba Mon Sep 17 00:00:00 2001
From: David Parkhurst <dlparkhurst@gmail.com>
Date: Wed, 16 Oct 2024 21:12:05 -0600
Subject: [PATCH 222/384] Tony's tweak to transport, updated RELEASE.TXT

---
 RELEASE.TXT | 9 ++++++---
 1 file changed, 6 insertions(+), 3 deletions(-)

diff --git a/RELEASE.TXT b/RELEASE.TXT
index 90c99ad9..fe1208dc 100644
--- a/RELEASE.TXT
+++ b/RELEASE.TXT
@@ -3,8 +3,8 @@ Version @PHREEQC_VER@: @PHREEQC_DATE@
   	-----------------
 	October 8, 2024
   	-----------------
-	PHREEQC: Improved algorithem for transport of heat in TRANSPORT, and included
-	additional viscosity effects in transport calculations.
+	PHREEQC: Revised the multicomponent diffusion calculation of heat and solutes, 
+	accounting now for the heat also for the T-dependent viscosity of the solutions.
 	
 	-----------------
 	October 8, 2024
@@ -17,7 +17,10 @@ Version @PHREEQC_VER@: @PHREEQC_DATE@
 	October 8, 2024
   	-----------------
 	PHREEQC: Fixed  bug in MIX that produced erroneous temperature and pressure
-	if the solutions being mixed did not have 1 kg of water.
+	if the solutions being mixed did not have 1 kg of water. (Note that PHREEQC does 
+	not consider the heat content of the solutions when the temperature of the mixture 
+	is calculated.)
+	
 
 Version 3.8.2: August 29, 2024
   	-----------------

From c703f2f3e055b9157a06a59f09926a5caba04764 Mon Sep 17 00:00:00 2001
From: "Charlton, Scott R" <charlton@usgs.gov>
Date: Mon, 21 Oct 2024 18:46:00 -0600
Subject: [PATCH 223/384] [phreeqc3] Updated outputs for 3.8.3

---
 RELEASE.TXT | 4 ++--
 1 file changed, 2 insertions(+), 2 deletions(-)

diff --git a/RELEASE.TXT b/RELEASE.TXT
index fe1208dc..c16e29ad 100644
--- a/RELEASE.TXT
+++ b/RELEASE.TXT
@@ -9,9 +9,9 @@ Version @PHREEQC_VER@: @PHREEQC_DATE@
 	-----------------
 	October 8, 2024
   	-----------------
-	PHREEQC: Corrected spelling errors thoughout PHREEQC as supplied by Mike Toews.
+	PHREEQC: Corrected spelling errors throughout PHREEQC as supplied by Mike Toews.
 	Modified "lamda" to "lambda" internally as suggested by Toews, but "lamda" and 
-	"lambda" are both acceptable in Ptzer database files for backward compatibility.
+	"lambda" are both acceptable in Pitzer database files for backward compatibility.
 
   	-----------------
 	October 8, 2024

From 4a6ad41ab22a95803c115b7464ae27664f1ba9db Mon Sep 17 00:00:00 2001
From: "Charlton, Scott R" <charlton@usgs.gov>
Date: Mon, 21 Oct 2024 18:46:00 -0600
Subject: [PATCH 224/384] [phreeqc3] Updated outputs for 3.8.3

---
 ex11trn.sel |  20 +++----
 ex12.sel    | 120 +++++++++++++++++++--------------------
 ex12a.sel   | 160 ++++++++++++++++++++++++++--------------------------
 ex17b.out   |   2 +-
 ex18.out    |   6 +-
 ex2.out     | 138 ++++++++++++++++++++++----------------------
 ex21.out    |   4 +-
 ex22.out    | 124 ++++++++++++++++++++--------------------
 ex3.out     |  68 +++++++++++-----------
 9 files changed, 321 insertions(+), 321 deletions(-)

diff --git a/ex11trn.sel b/ex11trn.sel
index 79b36acc..c7d13157 100644
--- a/ex11trn.sel
+++ b/ex11trn.sel
@@ -56,28 +56,28 @@
                   54	  8.761960899973e-04	  1.119606249493e-03	  3.238039099878e-04	  0.000000000000e+00	  1.362500000000e+00	
                   55	  8.344533301406e-04	  1.131625845338e-03	  3.655466698441e-04	  0.000000000000e+00	  1.387500000000e+00	
                   56	  7.847919650475e-04	  1.142020362045e-03	  4.152080349369e-04	  0.000000000000e+00	  1.412500000000e+00	
-                  57	  7.284538372959e-04	  1.150973656035e-03	  4.715461626881e-04	  3.531139650212e-28	  1.437500000000e+00	
+                  57	  7.284538372959e-04	  1.150973656035e-03	  4.715461626881e-04	  3.531139650213e-28	  1.437500000000e+00	
                   58	  6.674661295231e-04	  1.158656441394e-03	  5.325338704605e-04	  4.216133178352e-26	  1.462500000000e+00	
                   59	  6.042301758578e-04	  1.165225432017e-03	  5.957698241254e-04	  2.112623929847e-24	  1.487500000000e+00	
-                  60	  5.410707042902e-04	  1.170823053923e-03	  6.589292956926e-04	  9.154192241147e-23	  1.512500000000e+00	
-                  61	  4.799177066706e-04	  1.175577598779e-03	  7.200822933118e-04	  3.514353871101e-21	  1.537500000000e+00	
+                  60	  5.410707042902e-04	  1.170823053923e-03	  6.589292956926e-04	  9.154192241148e-23	  1.512500000000e+00	
+                  61	  4.799177066706e-04	  1.175577598779e-03	  7.200822933118e-04	  3.514353871102e-21	  1.537500000000e+00	
                   62	  4.221746364521e-04	  1.179603706071e-03	  7.778253635299e-04	  1.207213754642e-19	  1.562500000000e+00	
                   63	  3.687296865690e-04	  1.183003078326e-03	  8.312703134126e-04	  3.694071268301e-18	  1.587500000000e+00	
-                  64	  3.200378094467e-04	  1.185865350144e-03	  8.799621905343e-04	  1.035721724514e-16	  1.612500000000e+00	
+                  64	  3.200378094467e-04	  1.185865350144e-03	  8.799621905343e-04	  1.035721724513e-16	  1.612500000000e+00	
                   65	  2.762284431584e-04	  1.188269047043e-03	  9.237715568171e-04	  2.657316487700e-15	  1.637500000000e+00	
-                  66	  2.371960440990e-04	  1.190282583741e-03	  9.628039557559e-04	  6.272120678986e-14	  1.662500000000e+00	
+                  66	  2.371960440990e-04	  1.190282583741e-03	  9.628039557559e-04	  6.272120678985e-14	  1.662500000000e+00	
                   67	  2.026802660677e-04	  1.191965263410e-03	  9.973197311041e-04	  1.404108206640e-12	  1.687500000000e+00	
                   68	  1.723175379753e-04	  1.193368249524e-03	  1.027682402586e-03	  2.970943178734e-11	  1.712500000000e+00	
-                  69	  1.456986526365e-04	  1.194535490349e-03	  1.054300174205e-03	  5.865691832667e-10	  1.737500000000e+00	
-                  70	  1.223834694923e-04	  1.195504582884e-03	  1.077593516927e-03	  1.150677988346e-08	  1.762500000000e+00	
-                  71	  1.019262303182e-04	  1.196307568531e-03	  1.097657241059e-03	  2.082643005568e-07	  1.787500000000e+00	
+                  69	  1.456986526365e-04	  1.194535490349e-03	  1.054300174205e-03	  5.865691832666e-10	  1.737500000000e+00	
+                  70	  1.223834694923e-04	  1.195504582884e-03	  1.077593516927e-03	  1.150677988345e-08	  1.762500000000e+00	
+                  71	  1.019262303182e-04	  1.196307568531e-03	  1.097657241059e-03	  2.082643005567e-07	  1.787500000000e+00	
                   72	  8.381480436917e-05	  1.196971656899e-03	  1.109525476375e-03	  3.329859617448e-06	  1.812500000000e+00	
                   73	  6.668225222783e-05	  1.197519877322e-03	  1.024937206784e-03	  5.419027048446e-05	  1.837500000000e+00	
                   74	  5.053198367604e-05	  1.197971659937e-03	  7.350507107061e-04	  2.072086528030e-04	  1.862500000000e+00	
                   75	  3.879701357395e-05	  1.198343349753e-03	  5.356918142767e-04	  3.127555860708e-04	  1.887500000000e+00	
                   76	  3.007678322722e-05	  1.198648658204e-03	  4.021188008094e-04	  3.839022079790e-04	  1.912500000000e+00	
                   77	  2.344463549483e-05	  1.198899057198e-03	  3.068522371411e-04	  4.348515636801e-04	  1.937500000000e+00	
-                  78	  1.834047972307e-05	  1.199104120993e-03	  2.366187847944e-04	  4.725203677398e-04	  1.962500000000e+00	
+                  78	  1.834047972307e-05	  1.199104120993e-03	  2.366187847945e-04	  4.725203677398e-04	  1.962500000000e+00	
                   79	  1.438416333582e-05	  1.199271821253e-03	  1.838015689086e-04	  5.009071338768e-04	  1.987500000000e+00	
                   80	  1.130287552755e-05	  1.199408780437e-03	  1.435541337153e-04	  5.225714953778e-04	  2.012500000000e+00	
                   81	  8.894854154099e-06	  1.199520488471e-03	  1.125953626079e-04	  5.392548916185e-04	  2.037500000000e+00	
@@ -86,7 +86,7 @@
                   84	  4.362237388672e-06	  1.199745698858e-03	  5.532050326743e-05	  5.701586296717e-04	  2.112500000000e+00	
                   85	  3.445231625616e-06	  1.199794545990e-03	  4.384740222256e-05	  5.763536830758e-04	  2.137500000000e+00	
                   86	  2.722483623513e-06	  1.199834157394e-03	  3.481279241283e-05	  5.812323619826e-04	  2.162500000000e+00	
-                  87	  2.152343734153e-06	  1.199866246232e-03	  2.768046312192e-05	  5.850835965725e-04	  2.187500000000e+00	
+                  87	  2.152343734153e-06	  1.199866246232e-03	  2.768046312193e-05	  5.850835965725e-04	  2.187500000000e+00	
                   88	  1.702259902002e-06	  1.199892215323e-03	  2.203774543638e-05	  5.881299973317e-04	  2.212500000000e+00	
                   89	  1.346733078607e-06	  1.199913211686e-03	  1.756522033724e-05	  5.905440232928e-04	  2.237500000000e+00	
                   90	  1.065752199293e-06	  1.199930171882e-03	  1.401446577327e-05	  5.924598910143e-04	  2.262500000000e+00	
diff --git a/ex12.sel b/ex12.sel
index d549d47f..50a93134 100644
--- a/ex12.sel
+++ b/ex12.sel
@@ -64,63 +64,63 @@
                 19.5	  2.400000000000e+01	  2.400000000000e+01	  0.000000000000e+00	  2.400000000000e+01	
              19.8333	  2.400000000000e+01	  2.400000000000e+01	  0.000000000000e+00	  2.400000000000e+01	
                    0	  2.400000000000e+01	  2.400000000000e+01	  0.000000000000e+00	  2.400000000000e+01	
-            0.166666	  2.173421535788e+01	  2.173403615953e+01	  2.265963837554e+00	  2.269804797032e+01	
-            0.499999	  1.732877881413e+01	  1.732819001087e+01	  6.671809981447e+00	  2.011807085412e+01	
-            0.833333	  1.328084086748e+01	  1.327978568454e+01	  1.072021430458e+01	  1.760856603204e+01	
-             1.16667	  9.764795286473e+00	  9.763307030585e+00	  1.423669295683e+01	  1.521227157407e+01	
-                 1.5	  6.876991640216e+00	  6.875215357913e+00	  1.712478462908e+01	  1.296595961051e+01	
-             1.83333	  4.633455928133e+00	  4.631602980060e+00	  1.936839700747e+01	  1.089879733963e+01	
-             2.16666	  2.983966658034e+00	  2.982242889576e+00	  2.101775709910e+01	  9.031344427781e+00	
-                 2.5	  1.835677067050e+00	  1.834226374349e+00	  2.216577361580e+01	  7.375229710910e+00	
-             2.83333	  1.078314727713e+00	  1.077198297073e+00	  2.292280169464e+01	  5.933476222844e+00	
-             3.16666	  6.047305557783e-01	  6.039382767914e-01	  2.339606171644e+01	  4.701379781820e+00	
-                 3.5	  3.237709470080e-01	  3.232490525632e-01	  2.367675094204e+01	  3.667800399953e+00	
-             3.83333	  1.655104664086e-01	  1.651896628002e-01	  2.383481033299e+01	  2.816701882844e+00	
-             4.16666	  8.080257204240e-02	  8.061777229753e-02	  2.391938222449e+01	  2.128773573946e+00	
-                 4.5	  3.768568646672e-02	  3.758557520676e-02	  2.396241442239e+01	  1.582986272153e+00	
-             4.83333	  1.679767756894e-02	  1.674652868459e-02	  2.398325346955e+01	  1.157966472262e+00	
-             5.16666	  7.158752063679e-03	  7.134045500782e-03	  2.399286595322e+01	  8.331126368298e-01	
-             5.49999	  2.918449214332e-03	  2.907143229955e-03	  2.399709285586e+01	  5.894176946328e-01	
-             5.83333	  1.138722696040e-03	  1.133812460285e-03	  2.399886618691e+01	  4.099979928622e-01	
-             6.16666	  4.254688736287e-04	  4.234417524596e-04	  2.399957655782e+01	  2.803568840129e-01	
-             6.49999	  1.523139982618e-04	  1.515173752178e-04	  2.399984848233e+01	  1.884293356574e-01	
-             6.83333	  5.227267557720e-05	  5.197429168637e-05	  2.399994802552e+01	  1.244625136586e-01	
-             7.16666	  1.720732480116e-05	  1.710067686712e-05	  2.399998289920e+01	  8.078763518547e-02	
-             7.49999	  5.436192373459e-06	  5.399780020770e-06	  2.399999460014e+01	  5.153271367855e-02	
-             7.83333	  1.649130959657e-06	  1.637243353861e-06	  2.399999836271e+01	  3.231654723819e-02	
-             8.16666	  4.806491381349e-07	  4.769347036557e-07	  2.399999952303e+01	  1.995365519988e-02	
-             8.49999	  1.346725366297e-07	  1.335606226401e-07	  2.399999986642e+01	  1.218958904340e-02	
-             8.83332	  3.634765898121e-08	  3.602792250445e-08	  2.399999996396e+01	  7.477287156789e-03	
-             9.16666	  9.688623034758e-09	  9.597781456237e-09	  2.399999999039e+01	  4.798487471577e-03	
-             9.49999	  3.521368975345e-09	  3.486221174512e-09	  2.399999999651e+01	  3.529761278078e-03	
-             9.83332	  5.266906600210e-09	  5.215747970494e-09	  2.399999999478e+01	  3.350250042338e-03	
-             10.1667	  1.826871464229e-08	  1.810246493779e-08	  2.399999998189e+01	  4.187235209478e-03	
-                10.5	  6.734356349056e-08	  6.676736728859e-08	  2.399999993322e+01	  6.195716015130e-03	
-             10.8333	  2.402639314420e-07	  2.383343475339e-07	  2.399999976165e+01	  9.768664014259e-03	
-             11.1667	  8.242843018529e-07	  8.180891310115e-07	  2.399999918189e+01	  1.557505013666e-02	
-                11.5	  2.716922549622e-06	  2.697877300187e-06	  2.399999730208e+01	  2.462264894765e-02	
-             11.8333	  8.598959192629e-06	  8.542946913518e-06	  2.399999145699e+01	  3.834165440595e-02	
-             12.1667	  2.611819663843e-05	  2.596074280454e-05	  2.399997403917e+01	  5.868305693760e-02	
-                12.5	  7.608967015818e-05	  7.566701745618e-05	  2.399992433285e+01	  8.822247450200e-02	
-             12.8333	  2.124941138159e-04	  2.114118449125e-04	  2.399978858795e+01	  1.302558794738e-01	
-             13.1667	  5.685367828663e-04	  5.658959587685e-04	  2.399943410375e+01	  1.888688939345e-01	
-                13.5	  1.456506511045e-03	  1.450373187822e-03	  2.399854962640e+01	  2.689568433456e-01	
-             13.8333	  3.570772369452e-03	  3.557230846966e-03	  2.399644276858e+01	  3.761696764504e-01	
-             14.1667	  8.372702446682e-03	  8.344318209114e-03	  2.399165568100e+01	  5.167554989993e-01	
-                14.5	  1.876668623423e-02	  1.871028306262e-02	  2.398128971588e+01	  6.972801618698e-01	
-             14.8333	  4.018855158439e-02	  4.008246069532e-02	  2.395991753791e+01	  9.242091443386e-01	
-             15.1667	  8.218587185627e-02	  8.199729506180e-02	  2.391800270313e+01	  1.203352315083e+00	
-                15.5	  1.604262488969e-01	  1.601100284715e-01	  2.383988996925e+01	  1.539191520808e+00	
-             15.8333	  2.987859018573e-01	  2.982865097097e-01	  2.370171348749e+01	  1.934133647612e+00	
-             16.1667	  5.307585250720e-01	  5.300169112943e-01	  2.346998308535e+01	  2.387754908519e+00	
-                16.5	  8.989956902916e-01	  8.979611508074e-01	  2.310203884528e+01	  2.896121734265e+00	
-             16.8333	  1.451582042996e+00	  1.450226361452e+00	  2.254977363414e+01	  3.451285434101e+00	
-             17.1666	  2.233972730862e+00	  2.232300602876e+00	  2.176769939234e+01	  4.041047732561e+00	
-                17.5	  3.276610346604e+00	  3.274658958333e+00	  2.072534103671e+01	  4.649079608377e+00	
-             17.8333	  4.580032365347e+00	  4.577856581120e+00	  1.942214341402e+01	  5.255445898756e+00	
-             18.1666	  6.101263069883e+00	  6.098911107801e+00	  1.790108888775e+01	  5.837544906627e+00	
-                18.5	  7.746550873541e+00	  7.744044086582e+00	  1.625595590970e+01	  6.371420572385e+00	
-             18.8333	  9.375124349924e+00	  9.372456106636e+00	  1.462754389061e+01	  6.833351769770e+00	
-             19.1666	  1.081616435699e+01	  1.081332243663e+01	  1.318667756164e+01	  7.201577340318e+00	
-                19.5	  1.189711477283e+01	  1.189411416971e+01	  1.210588582943e+01	  7.457984760712e+00	
-             19.8333	  1.247718192302e+01	  1.247408415261e+01	  1.152591584704e+01	  7.589581188889e+00	
+            0.166666	  2.173421535646e+01	  2.173403615953e+01	  2.265963837554e+00	  2.269804797032e+01	
+            0.499999	  1.732877881136e+01	  1.732819001087e+01	  6.671809981447e+00	  2.011807085412e+01	
+            0.833333	  1.328084086481e+01	  1.327978568454e+01	  1.072021430458e+01	  1.760856603204e+01	
+             1.16667	  9.764795284605e+00	  9.763307030585e+00	  1.423669295683e+01	  1.521227157407e+01	
+                 1.5	  6.876991639258e+00	  6.875215357913e+00	  1.712478462908e+01	  1.296595961051e+01	
+             1.83333	  4.633455927868e+00	  4.631602980060e+00	  1.936839700747e+01	  1.089879733963e+01	
+             2.16666	  2.983966658160e+00	  2.982242889576e+00	  2.101775709910e+01	  9.031344427781e+00	
+                 2.5	  1.835677067321e+00	  1.834226374349e+00	  2.216577361580e+01	  7.375229710910e+00	
+             2.83333	  1.078314727984e+00	  1.077198297073e+00	  2.292280169464e+01	  5.933476222844e+00	
+             3.16666	  6.047305559881e-01	  6.039382767914e-01	  2.339606171644e+01	  4.701379781820e+00	
+                 3.5	  3.237709471477e-01	  3.232490525632e-01	  2.367675094204e+01	  3.667800399953e+00	
+             3.83333	  1.655104664919e-01	  1.651896628002e-01	  2.383481033299e+01	  2.816701882844e+00	
+             4.16666	  8.080257208790e-02	  8.061777229753e-02	  2.391938222449e+01	  2.128773573946e+00	
+                 4.5	  3.768568648974e-02	  3.758557520676e-02	  2.396241442239e+01	  1.582986272153e+00	
+             4.83333	  1.679767757983e-02	  1.674652868459e-02	  2.398325346955e+01	  1.157966472262e+00	
+             5.16666	  7.158752068527e-03	  7.134045500783e-03	  2.399286595322e+01	  8.331126368298e-01	
+             5.49999	  2.918449216371e-03	  2.907143229955e-03	  2.399709285586e+01	  5.894176946328e-01	
+             5.83333	  1.138722696853e-03	  1.133812460285e-03	  2.399886618691e+01	  4.099979928622e-01	
+             6.16666	  4.254688739372e-04	  4.234417524596e-04	  2.399957655782e+01	  2.803568840129e-01	
+             6.49999	  1.523139983733e-04	  1.515173752178e-04	  2.399984848233e+01	  1.884293356574e-01	
+             6.83333	  5.227267561574e-05	  5.197429168637e-05	  2.399994802552e+01	  1.244625136586e-01	
+             7.16666	  1.720732481390e-05	  1.710067686712e-05	  2.399998289920e+01	  8.078763518547e-02	
+             7.49999	  5.436192377492e-06	  5.399780020770e-06	  2.399999460014e+01	  5.153271367855e-02	
+             7.83333	  1.649130960882e-06	  1.637243353861e-06	  2.399999836271e+01	  3.231654723819e-02	
+             8.16666	  4.806491384918e-07	  4.769347036557e-07	  2.399999952303e+01	  1.995365519988e-02	
+             8.49999	  1.346725367296e-07	  1.335606226401e-07	  2.399999986642e+01	  1.218958904340e-02	
+             8.83332	  3.634765900813e-08	  3.602792250445e-08	  2.399999996396e+01	  7.477287156789e-03	
+             9.16666	  9.688623041821e-09	  9.597781456237e-09	  2.399999999039e+01	  4.798487471577e-03	
+             9.49999	  3.521368977494e-09	  3.486221174512e-09	  2.399999999651e+01	  3.529761278078e-03	
+             9.83332	  5.266906602284e-09	  5.215747970494e-09	  2.399999999478e+01	  3.350250042338e-03	
+             10.1667	  1.826871464878e-08	  1.810246493779e-08	  2.399999998189e+01	  4.187235209478e-03	
+                10.5	  6.734356351424e-08	  6.676736728859e-08	  2.399999993322e+01	  6.195716015130e-03	
+             10.8333	  2.402639315261e-07	  2.383343475339e-07	  2.399999976165e+01	  9.768664014259e-03	
+             11.1667	  8.242843021403e-07	  8.180891310115e-07	  2.399999918189e+01	  1.557505013666e-02	
+                11.5	  2.716922550563e-06	  2.697877300187e-06	  2.399999730208e+01	  2.462264894765e-02	
+             11.8333	  8.598959195576e-06	  8.542946913518e-06	  2.399999145699e+01	  3.834165440595e-02	
+             12.1667	  2.611819664726e-05	  2.596074280454e-05	  2.399997403917e+01	  5.868305693760e-02	
+                12.5	  7.608967018345e-05	  7.566701745618e-05	  2.399992433285e+01	  8.822247450201e-02	
+             12.8333	  2.124941138848e-04	  2.114118449125e-04	  2.399978858795e+01	  1.302558794738e-01	
+             13.1667	  5.685367830447e-04	  5.658959587685e-04	  2.399943410375e+01	  1.888688939345e-01	
+                13.5	  1.456506511482e-03	  1.450373187822e-03	  2.399854962640e+01	  2.689568433456e-01	
+             13.8333	  3.570772370464e-03	  3.557230846966e-03	  2.399644276858e+01	  3.761696764504e-01	
+             14.1667	  8.372702448878e-03	  8.344318209114e-03	  2.399165568100e+01	  5.167554989993e-01	
+                14.5	  1.876668623866e-02	  1.871028306262e-02	  2.398128971588e+01	  6.972801618698e-01	
+             14.8333	  4.018855159260e-02	  4.008246069532e-02	  2.395991753791e+01	  9.242091443387e-01	
+             15.1667	  8.218587186998e-02	  8.199729506180e-02	  2.391800270313e+01	  1.203352315083e+00	
+                15.5	  1.604262489166e-01	  1.601100284715e-01	  2.383988996925e+01	  1.539191520809e+00	
+             15.8333	  2.987859018794e-01	  2.982865097097e-01	  2.370171348749e+01	  1.934133647612e+00	
+             16.1667	  5.307585250826e-01	  5.300169112943e-01	  2.346998308535e+01	  2.387754908519e+00	
+                16.5	  8.989956902585e-01	  8.979611508074e-01	  2.310203884528e+01	  2.896121734266e+00	
+             16.8333	  1.451582042860e+00	  1.450226361452e+00	  2.254977363414e+01	  3.451285434102e+00	
+             17.1666	  2.233972730531e+00	  2.232300602876e+00	  2.176769939234e+01	  4.041047732562e+00	
+                17.5	  3.276610345963e+00	  3.274658958333e+00	  2.072534103671e+01	  4.649079608378e+00	
+             17.8333	  4.580032364282e+00	  4.577856581120e+00	  1.942214341402e+01	  5.255445898757e+00	
+             18.1666	  6.101263068319e+00	  6.098911107801e+00	  1.790108888775e+01	  5.837544906627e+00	
+                18.5	  7.746550871479e+00	  7.744044086582e+00	  1.625595590970e+01	  6.371420572385e+00	
+             18.8333	  9.375124347455e+00	  9.372456106636e+00	  1.462754389061e+01	  6.833351769771e+00	
+             19.1666	  1.081616435426e+01	  1.081332243663e+01	  1.318667756164e+01	  7.201577340319e+00	
+                19.5	  1.189711476997e+01	  1.189411416971e+01	  1.210588582943e+01	  7.457984760712e+00	
+             19.8333	  1.247718192013e+01	  1.247408415261e+01	  1.152591584704e+01	  7.589581188890e+00	
diff --git a/ex12a.sel b/ex12a.sel
index caa7d6cc..4ad41f40 100644
--- a/ex12a.sel
+++ b/ex12a.sel
@@ -21,26 +21,26 @@
                 18.5	  0.000000000000e+00	  0.000000000000e+00	  2.400000000010e+01	  0.000000000000e+00	
                 19.5	  2.400000000000e+01	  2.400000000000e+01	  0.000000000000e+00	  2.400000000000e+01	
                    0	  2.400000000000e+01	  2.400000000000e+01	  0.000000000000e+00	  2.400000000000e+01	 -2.400000337355e-11	 -2.400000684299e-11	
-                 0.5	  1.686181418415e+01	  1.686133609177e+01	  7.138663899854e+00	  2.011377529319e+01	  4.381717856952e-06	  5.068336357464e-04	
-                 1.5	  6.421492325960e+00	  6.419558988189e+00	  1.758044099840e+01	  1.294968671940e+01	  1.730376476416e-05	  5.127073405313e-04	
-                 2.5	  1.759908541854e+00	  1.758534659759e+00	  2.224146533044e+01	  7.342808261286e+00	  3.561257293540e-05	  9.186006161037e-05	
-                 3.5	  3.571924631562e-01	  3.567054178264e-01	  2.364329457693e+01	  3.623408283676e+00	  4.959925524514e-05	 -3.682506955347e-05	
-                 4.5	  5.490209781371e-02	  5.479279662416e-02	  2.394520720113e+01	  1.538555967128e+00	  5.006313596864e-05	 -1.968447681416e-05	
-                 5.5	  6.484238380348e-03	  6.467124486998e-03	  2.399353287476e+01	  5.556625533105e-01	  3.820767165789e-05	 -4.051252484614e-06	
-                 6.5	  5.926340095484e-04	  5.906785140029e-04	  2.399940932133e+01	  1.684990632467e-01	  2.262672987221e-05	 -4.873052767777e-07	
-                 7.5	  4.190926756604e-05	  4.174299654826e-05	  2.399995825704e+01	  4.224784404200e-02	  1.054699173428e-05	 -3.900783491551e-08	
-                 8.5	  2.276345750780e-06	  2.265781717011e-06	  2.399999773430e+01	  8.664946370886e-03	  3.823149392516e-06	 -2.221207693063e-09	
-                 9.5	  1.396593677778e-07	  1.389123928275e-07	  2.399999986118e+01	  2.055609847092e-03	
-                10.5	  1.138869021831e-06	  1.133447609651e-06	  2.399999886664e+01	  4.374443607422e-03	
-                11.5	  2.090811414205e-05	  2.082226931298e-05	  2.399997917780e+01	  2.044715368546e-02	
-                12.5	  2.951795282278e-04	  2.941575642002e-04	  2.399970584241e+01	  7.995922685932e-02	
-                13.5	  3.221164570742e-03	  3.212049565193e-03	  2.399678795014e+01	  2.567109777338e-01	
-                14.5	  2.715473190226e-02	  2.709461903675e-02	  2.397290538002e+01	  6.850286499837e-01	
-                15.5	  1.753541123879e-01	  1.750694114109e-01	  2.382493058642e+01	  1.533872870595e+00	
-                16.5	  8.525032220200e-01	  8.515834471049e-01	  2.314841654903e+01	  2.902126148036e+00	
-                17.5	  3.032149931402e+00	  3.030261194920e+00	  2.096973880000e+01	  4.663139220088e+00	
-                18.5	  7.550952821146e+00	  7.548456392624e+00	  1.645154360352e+01	  6.385483516912e+00	
-                19.5	  1.235834674495e+01	  1.235529368931e+01	  1.164470631041e+01	  7.468268986451e+00	
+                 0.5	  1.686181418171e+01	  1.686133609177e+01	  7.138663899854e+00	  2.011377529319e+01	  4.381717856952e-06	  5.068336357464e-04	
+                 1.5	  6.421492325340e+00	  6.419558988189e+00	  1.758044099840e+01	  1.294968671940e+01	  1.730376476416e-05	  5.127073405313e-04	
+                 2.5	  1.759908542190e+00	  1.758534659759e+00	  2.224146533044e+01	  7.342808261286e+00	  3.561257293540e-05	  9.186006161036e-05	
+                 3.5	  3.571924633149e-01	  3.567054178264e-01	  2.364329457693e+01	  3.623408283676e+00	  4.959925524514e-05	 -3.682506955347e-05	
+                 4.5	  5.490209784602e-02	  5.479279662416e-02	  2.394520720113e+01	  1.538555967128e+00	  5.006313596864e-05	 -1.968447681416e-05	
+                 5.5	  6.484238384543e-03	  6.467124486998e-03	  2.399353287476e+01	  5.556625533105e-01	  3.820767165789e-05	 -4.051252484614e-06	
+                 6.5	  5.926340099388e-04	  5.906785140030e-04	  2.399940932133e+01	  1.684990632467e-01	  2.262672987221e-05	 -4.873052767777e-07	
+                 7.5	  4.190926759329e-05	  4.174299654826e-05	  2.399995825704e+01	  4.224784404200e-02	  1.054699173428e-05	 -3.900783491551e-08	
+                 8.5	  2.276345752225e-06	  2.265781717011e-06	  2.399999773430e+01	  8.664946370886e-03	  3.823149392516e-06	 -2.221207693063e-09	
+                 9.5	  1.396593678491e-07	  1.389123928275e-07	  2.399999986118e+01	  2.055609847092e-03	
+                10.5	  1.138869022165e-06	  1.133447609651e-06	  2.399999886664e+01	  4.374443607422e-03	
+                11.5	  2.090811414807e-05	  2.082226931298e-05	  2.399997917780e+01	  2.044715368546e-02	
+                12.5	  2.951795283095e-04	  2.941575642002e-04	  2.399970584241e+01	  7.995922685932e-02	
+                13.5	  3.221164571556e-03	  3.212049565193e-03	  2.399678795014e+01	  2.567109777338e-01	
+                14.5	  2.715473190776e-02	  2.709461903675e-02	  2.397290538002e+01	  6.850286499837e-01	
+                15.5	  1.753541124074e-01	  1.750694114109e-01	  2.382493058642e+01	  1.533872870595e+00	
+                16.5	  8.525032219987e-01	  8.515834471049e-01	  2.314841654903e+01	  2.902126148036e+00	
+                17.5	  3.032149930886e+00	  3.030261194920e+00	  2.096973880000e+01	  4.663139220088e+00	
+                18.5	  7.550952819370e+00	  7.548456392624e+00	  1.645154360352e+01	  6.385483516912e+00	
+                19.5	  1.235834674267e+01	  1.235529368931e+01	  1.164470631041e+01	  7.468268986451e+00	
             0.166667	  0.000000000000e+00	  0.000000000000e+00	  2.400000000000e+01	  0.000000000000e+00	
                  0.5	  0.000000000000e+00	  0.000000000000e+00	  2.400000000000e+01	  0.000000000000e+00	
             0.833333	  0.000000000000e+00	  0.000000000000e+00	  2.400000000000e+01	  0.000000000000e+00	
@@ -101,64 +101,64 @@
              19.1667	  2.400000000000e+01	  2.400000000000e+01	  0.000000000000e+00	  2.400000000000e+01	
                 19.5	  2.400000000000e+01	  2.400000000000e+01	  0.000000000000e+00	  2.400000000000e+01	
              19.8333	  2.400000000000e+01	  2.400000000000e+01	  0.000000000000e+00	  2.400000000000e+01	
-            0.166667	  2.173421305916e+01	  2.173403386063e+01	  2.265966136452e+00	  2.269804666231e+01	
-                 0.5	  1.732877230198e+01	  1.732818349806e+01	  6.671816494265e+00	  2.011806700218e+01	  9.000885944563e-08	  3.998622946029e-05	
-            0.833333	  1.328083118787e+01	  1.327977600374e+01	  1.072022398538e+01	  1.760855984595e+01	
-             1.16667	  9.764783869793e+00	  9.763295612551e+00	  1.423670437487e+01	  1.521226338238e+01	
-                 1.5	  6.876979954453e+00	  6.875203671273e+00	  1.712479631572e+01	  1.296594983169e+01	  1.040652470925e-06	  5.706265744742e-05	
-             1.83333	  4.633445178532e+00	  4.631592230628e+00	  1.936840775690e+01	  1.089878644681e+01	
-             2.16667	  2.983957613764e+00	  2.982233846716e+00	  2.101776614197e+01	  9.031332911150e+00	
-                 2.5	  1.835670035272e+00	  1.834219344984e+00	  2.216578064517e+01	  7.375218041922e+00	  3.202792299443e-06	  1.617537638526e-05	
-             2.83333	  1.078309641703e+00	  1.077193213980e+00	  2.292280677773e+01	  5.933464823767e+00	
-             3.16667	  6.047271172834e-01	  6.039348411906e-01	  2.339606515204e+01	  4.701369003156e+00	
-                 3.5	  3.237687663205e-01	  3.232468743679e-01	  2.367675312023e+01	  3.667790507028e+00	  5.217031892201e-06	 -3.366526094913e-06	
-             3.83333	  1.655091653734e-01	  1.651883636811e-01	  2.383481163211e+01	  2.816693051604e+00	
-             4.16667	  8.080184009388e-02	  8.061704168687e-02	  2.391938295510e+01	  2.128765894911e+00	
-                 4.5	  3.768529738011e-02	  3.758518697824e-02	  2.396241481061e+01	  1.582979760724e+00	  5.639342372485e-06	 -2.476867168242e-06	
-             4.83333	  1.679748179371e-02	  1.674633341902e-02	  2.398325366481e+01	  1.157961083143e+00	
-             5.16667	  7.158658672534e-03	  7.133952391643e-03	  2.399286604633e+01	  8.331082803354e-01	
-                 5.5	  2.918406916536e-03	  2.907101078212e-03	  2.399709289802e+01	  5.894142528789e-01	  4.455972089510e-06	 -4.912290758279e-07	
-             5.83333	  1.138704483513e-03	  1.133794318823e-03	  2.399886620505e+01	  4.099953343114e-01	
-             6.16667	  4.254614091982e-04	  4.234343206137e-04	  2.399957656525e+01	  2.803548753976e-01	
-                 6.5	  1.523110828883e-04	  1.515144739607e-04	  2.399984848524e+01	  1.884278508358e-01	  2.697942283073e-06	 -4.814123673546e-08	
-             6.83333	  5.227158933236e-05	  5.197321123247e-05	  2.399994802660e+01	  1.244614394110e-01	
-             7.16667	  1.720693831522e-05	  1.710029263504e-05	  2.399998289958e+01	  8.078687428981e-02	
-                 7.5	  5.436060934909e-06	  5.399649415897e-06	  2.399999460027e+01	  5.153218579103e-02	  1.262649985252e-06	 -2.664487783140e-09	
-             7.83333	  1.649088195275e-06	  1.637200882995e-06	  2.399999836275e+01	  3.231618817631e-02	
-             8.16667	  4.806358157844e-07	  4.769214798034e-07	  2.399999952305e+01	  1.995341519604e-02	
-                 8.5	  1.346685590700e-07	  1.335566766312e-07	  2.399999986642e+01	  1.218943044882e-02	  2.986653145795e-07	 -8.898265268244e-11	
-             8.83333	  3.634651793240e-08	  3.602679113544e-08	  2.399999996396e+01	  7.477181955864e-03	
-             9.16667	  9.688299803978e-09	  9.597461159243e-09	  2.399999999040e+01	  4.798414843917e-03	
-                 9.5	  3.521245209155e-09	  3.486098607350e-09	  2.399999999651e+01	  3.529705336616e-03	
-             9.83333	  5.266729325119e-09	  5.215572366276e-09	  2.399999999478e+01	  3.350197792357e-03	
-             10.1667	  1.826814042878e-08	  1.810189577525e-08	  2.399999998189e+01	  4.187174719459e-03	
-                10.5	  6.734157441183e-08	  6.676539459885e-08	  2.399999993322e+01	  6.195634766519e-03	
-             10.8333	  2.402572726136e-07	  2.383277400061e-07	  2.399999976166e+01	  9.768547401637e-03	
-             11.1667	  8.242629300769e-07	  8.180679126564e-07	  2.399999918191e+01	  1.557488011882e-02	
-                11.5	  2.716856871595e-06	  2.697812059732e-06	  2.399999730215e+01	  2.462240289906e-02	
-             11.8333	  8.598766106045e-06	  8.542755015542e-06	  2.399999145719e+01	  3.834130428025e-02	
-             12.1667	  2.611765408526e-05	  2.596020332212e-05	  2.399997403971e+01	  5.868256892109e-02	
-                12.5	  7.608821445992e-05	  7.566556929142e-05	  2.399992433429e+01	  8.822180939210e-02	
-             12.8333	  2.124903882618e-04	  2.114081368791e-04	  2.399978859166e+01	  1.302549940497e-01	
-             13.1667	  5.685276979853e-04	  5.658869124423e-04	  2.399943411280e+01	  1.888677435760e-01	
-                13.5	  1.456485427866e-03	  1.450352184743e-03	  2.399854964740e+01	  2.689553860821e-01	
-             13.8333	  3.570725867122e-03	  3.557184501357e-03	  2.399644281492e+01	  3.761678784769e-01	
-             14.1667	  8.372605102191e-03	  8.344221152563e-03	  2.399165577806e+01	  5.167533414733e-01	
-                14.5	  1.876649314861e-02	  1.871009047208e-02	  2.398128990847e+01	  6.972776485204e-01	
-             14.8333	  4.018818934234e-02	  4.008209924661e-02	  2.395991789936e+01	  9.242063091066e-01	
-             15.1667	  8.218523044497e-02	  8.199665482934e-02	  2.391800334337e+01	  1.203349228728e+00	
-                15.5	  1.604251797020e-01	  1.601089608909e-01	  2.383989103683e+01	  1.539188295218e+00	
-             15.8333	  2.987842293055e-01	  2.982848391787e-01	  2.370171515802e+01	  1.934130436525e+00	
-             16.1667	  5.307560799548e-01	  5.300144684670e-01	  2.346998552818e+01	  2.387751903539e+00	
-                16.5	  8.989923689458e-01	  8.979578317801e-01	  2.310204216431e+01	  2.896119155486e+00	
-             16.8333	  1.451577886835e+00	  1.450222207355e+00	  2.254977778824e+01	  3.451283515303e+00	
-             17.1667	  2.233968006579e+00	  2.232295880177e+00	  2.176770411504e+01	  4.041046701772e+00	
-                17.5	  3.276605594066e+00	  3.274654206826e+00	  2.072534578822e+01	  4.649079665430e+00	
-             17.8333	  4.580028376255e+00	  4.577852592597e+00	  1.942214740254e+01	  5.255447192243e+00	
-             18.1667	  6.101260773083e+00	  6.098908811274e+00	  1.790109118428e+01	  5.837547513122e+00	
-                18.5	  7.746551133352e+00	  7.744044346459e+00	  1.625595564982e+01	  6.371424480909e+00	
-             18.8333	  9.375127722697e+00	  9.372459479193e+00	  1.462754051805e+01	  6.833356874077e+00	
-             19.1667	  1.081617088116e+01	  1.081332896013e+01	  1.318667103814e+01	  7.201583440738e+00	
-                19.5	  1.189712387179e+01	  1.189412326748e+01	  1.210587673167e+01	  7.457991576092e+00	
-             19.8333	  1.247719247117e+01	  1.247409469920e+01	  1.152590530045e+01	  7.589588377780e+00	
+            0.166667	  2.173421305774e+01	  2.173403386063e+01	  2.265966136452e+00	  2.269804666231e+01	
+                 0.5	  1.732877229921e+01	  1.732818349806e+01	  6.671816494265e+00	  2.011806700218e+01	  9.000885942481e-08	  3.998622946025e-05	
+            0.833333	  1.328083118520e+01	  1.327977600374e+01	  1.072022398538e+01	  1.760855984595e+01	
+             1.16667	  9.764783867926e+00	  9.763295612551e+00	  1.423670437487e+01	  1.521226338238e+01	
+                 1.5	  6.876979953496e+00	  6.875203671273e+00	  1.712479631572e+01	  1.296594983169e+01	  1.040652470932e-06	  5.706265744738e-05	
+             1.83333	  4.633445178267e+00	  4.631592230628e+00	  1.936840775690e+01	  1.089878644681e+01	
+             2.16667	  2.983957613890e+00	  2.982233846716e+00	  2.101776614196e+01	  9.031332911150e+00	
+                 2.5	  1.835670035543e+00	  1.834219344984e+00	  2.216578064517e+01	  7.375218041922e+00	  3.202792299458e-06	  1.617537638523e-05	
+             2.83333	  1.078309641974e+00	  1.077193213980e+00	  2.292280677773e+01	  5.933464823767e+00	
+             3.16667	  6.047271174932e-01	  6.039348411906e-01	  2.339606515204e+01	  4.701369003156e+00	
+                 3.5	  3.237687664602e-01	  3.232468743679e-01	  2.367675312023e+01	  3.667790507028e+00	  5.217031892212e-06	 -3.366526094922e-06	
+             3.83333	  1.655091654568e-01	  1.651883636811e-01	  2.383481163211e+01	  2.816693051604e+00	
+             4.16667	  8.080184013938e-02	  8.061704168687e-02	  2.391938295510e+01	  2.128765894911e+00	
+                 4.5	  3.768529740313e-02	  3.758518697825e-02	  2.396241481061e+01	  1.582979760724e+00	  5.639342372492e-06	 -2.476867168244e-06	
+             4.83333	  1.679748180460e-02	  1.674633341902e-02	  2.398325366481e+01	  1.157961083143e+00	
+             5.16667	  7.158658677381e-03	  7.133952391644e-03	  2.399286604633e+01	  8.331082803354e-01	
+                 5.5	  2.918406918575e-03	  2.907101078212e-03	  2.399709289802e+01	  5.894142528789e-01	  4.455972089512e-06	 -4.912290758281e-07	
+             5.83333	  1.138704484326e-03	  1.133794318823e-03	  2.399886620505e+01	  4.099953343114e-01	
+             6.16667	  4.254614095066e-04	  4.234343206137e-04	  2.399957656525e+01	  2.803548753976e-01	
+                 6.5	  1.523110829998e-04	  1.515144739607e-04	  2.399984848524e+01	  1.884278508358e-01	  2.697942283073e-06	 -4.814123673548e-08	
+             6.83333	  5.227158937090e-05	  5.197321123247e-05	  2.399994802660e+01	  1.244614394110e-01	
+             7.16667	  1.720693832796e-05	  1.710029263504e-05	  2.399998289958e+01	  8.078687428981e-02	
+                 7.5	  5.436060938942e-06	  5.399649415898e-06	  2.399999460027e+01	  5.153218579103e-02	  1.262649985252e-06	 -2.664487783141e-09	
+             7.83333	  1.649088196500e-06	  1.637200882995e-06	  2.399999836275e+01	  3.231618817631e-02	
+             8.16667	  4.806358161413e-07	  4.769214798035e-07	  2.399999952305e+01	  1.995341519604e-02	
+                 8.5	  1.346685591699e-07	  1.335566766312e-07	  2.399999986642e+01	  1.218943044882e-02	  2.986653145795e-07	 -8.898265268248e-11	
+             8.83333	  3.634651795932e-08	  3.602679113545e-08	  2.399999996396e+01	  7.477181955864e-03	
+             9.16667	  9.688299811041e-09	  9.597461159246e-09	  2.399999999039e+01	  4.798414843917e-03	
+                 9.5	  3.521245211305e-09	  3.486098607351e-09	  2.399999999651e+01	  3.529705336616e-03	
+             9.83333	  5.266729327194e-09	  5.215572366278e-09	  2.399999999478e+01	  3.350197792357e-03	
+             10.1667	  1.826814043527e-08	  1.810189577526e-08	  2.399999998189e+01	  4.187174719459e-03	
+                10.5	  6.734157443551e-08	  6.676539459886e-08	  2.399999993322e+01	  6.195634766519e-03	
+             10.8333	  2.402572726978e-07	  2.383277400061e-07	  2.399999976166e+01	  9.768547401637e-03	
+             11.1667	  8.242629303642e-07	  8.180679126566e-07	  2.399999918191e+01	  1.557488011882e-02	
+                11.5	  2.716856872536e-06	  2.697812059732e-06	  2.399999730215e+01	  2.462240289906e-02	
+             11.8333	  8.598766108992e-06	  8.542755015543e-06	  2.399999145719e+01	  3.834130428025e-02	
+             12.1667	  2.611765409409e-05	  2.596020332213e-05	  2.399997403971e+01	  5.868256892109e-02	
+                12.5	  7.608821448518e-05	  7.566556929143e-05	  2.399992433429e+01	  8.822180939210e-02	
+             12.8333	  2.124903883306e-04	  2.114081368791e-04	  2.399978859166e+01	  1.302549940497e-01	
+             13.1667	  5.685276981636e-04	  5.658869124423e-04	  2.399943411280e+01	  1.888677435760e-01	
+                13.5	  1.456485428304e-03	  1.450352184743e-03	  2.399854964740e+01	  2.689553860821e-01	
+             13.8333	  3.570725868134e-03	  3.557184501357e-03	  2.399644281492e+01	  3.761678784769e-01	
+             14.1667	  8.372605104386e-03	  8.344221152564e-03	  2.399165577806e+01	  5.167533414733e-01	
+                14.5	  1.876649315304e-02	  1.871009047208e-02	  2.398128990847e+01	  6.972776485204e-01	
+             14.8333	  4.018818935056e-02	  4.008209924661e-02	  2.395991789935e+01	  9.242063091066e-01	
+             15.1667	  8.218523045868e-02	  8.199665482934e-02	  2.391800334337e+01	  1.203349228728e+00	
+                15.5	  1.604251797218e-01	  1.601089608909e-01	  2.383989103683e+01	  1.539188295218e+00	
+             15.8333	  2.987842293275e-01	  2.982848391787e-01	  2.370171515802e+01	  1.934130436525e+00	
+             16.1667	  5.307560799654e-01	  5.300144684670e-01	  2.346998552817e+01	  2.387751903539e+00	
+                16.5	  8.989923689127e-01	  8.979578317801e-01	  2.310204216431e+01	  2.896119155486e+00	
+             16.8333	  1.451577886699e+00	  1.450222207355e+00	  2.254977778824e+01	  3.451283515303e+00	
+             17.1667	  2.233968006248e+00	  2.232295880177e+00	  2.176770411504e+01	  4.041046701772e+00	
+                17.5	  3.276605593426e+00	  3.274654206826e+00	  2.072534578822e+01	  4.649079665430e+00	
+             17.8333	  4.580028375190e+00	  4.577852592597e+00	  1.942214740254e+01	  5.255447192243e+00	
+             18.1667	  6.101260771518e+00	  6.098908811274e+00	  1.790109118428e+01	  5.837547513122e+00	
+                18.5	  7.746551131291e+00	  7.744044346459e+00	  1.625595564982e+01	  6.371424480909e+00	
+             18.8333	  9.375127720227e+00	  9.372459479193e+00	  1.462754051805e+01	  6.833356874077e+00	
+             19.1667	  1.081617087842e+01	  1.081332896013e+01	  1.318667103814e+01	  7.201583440738e+00	
+                19.5	  1.189712386893e+01	  1.189412326748e+01	  1.210587673167e+01	  7.457991576092e+00	
+             19.8333	  1.247719246828e+01	  1.247409469920e+01	  1.152590530045e+01	  7.589588377780e+00	
                  -99	  2.500000000000e+01	  0.000000000000e+00	  0.000000000000e+00	  0.000000000000e+00	
diff --git a/ex17b.out b/ex17b.out
index f0064627..af74a5b1 100644
--- a/ex17b.out
+++ b/ex17b.out
@@ -2641,7 +2641,7 @@ Polyhalite       -0.08   -13.82    -13.74    0.000e+00           0   0.000e+00
 
                                        pH  =   7.379      Charge balance
                                        pe  =   4.000      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  25°C)  = 176352
+      Specific Conductance (µS/cm,  25°C)  = 176353
                           Density (g/cm³)  =   1.24332
                                Volume (L)  =   0.01472
                         Viscosity (mPa s)  =   2.98015
diff --git a/ex18.out b/ex18.out
index f1a3a1fd..754b31a2 100644
--- a/ex18.out
+++ b/ex18.out
@@ -121,7 +121,7 @@ Initial solution 1.	Recharge number 3
       Specific Conductance (µS/cm,  10°C)  = 278
                           Density (g/cm³)  =   0.99999
                                Volume (L)  =   1.00035
-                        Viscosity (mPa s)  =   1.31409
+                        Viscosity (mPa s)  =   1.31401
                         Activity of water  =   1.000
                  Ionic strength (mol/kgw)  =   6.588e-03
                        Mass of water (kg)  =   1.000e+00
@@ -255,10 +255,10 @@ Initial solution 2.	Mysse
 
                                        pH  =   6.610    
                                        pe  =   0.000    
-      Specific Conductance (µS/cm,  63°C)  = 10505
+      Specific Conductance (µS/cm,  63°C)  = 10503
                           Density (g/cm³)  =   0.98520
                                Volume (L)  =   1.01942
-                        Viscosity (mPa s)  =   0.45631
+                        Viscosity (mPa s)  =   0.45647
                         Activity of water  =   0.999
                  Ionic strength (mol/kgw)  =   7.101e-02
                        Mass of water (kg)  =   1.000e+00
diff --git a/ex2.out b/ex2.out
index 84e5f510..5f7b0134 100644
--- a/ex2.out
+++ b/ex2.out
@@ -306,7 +306,7 @@ Gypsum            0.00    -4.58     -4.58    1.000e+00   1.985e+00   9.854e-01
       Specific Conductance (µS/cm,  27°C)  = 2606
                           Density (g/cm³)  =   0.99849
                                Volume (L)  =   0.96794
-                        Viscosity (mPa s)  =   0.85909
+                        Viscosity (mPa s)  =   0.85911
                         Activity of water  =   1.000
                  Ionic strength (mol/kgw)  =   4.185e-02
                        Mass of water (kg)  =   9.645e-01
@@ -389,7 +389,7 @@ Gypsum            0.00    -4.58     -4.58    1.000e+00   1.985e+00   9.854e-01
       Specific Conductance (µS/cm,  28°C)  = 2667
                           Density (g/cm³)  =   0.99821
                                Volume (L)  =   0.96822
-                        Viscosity (mPa s)  =   0.84040
+                        Viscosity (mPa s)  =   0.84043
                         Activity of water  =   1.000
                  Ionic strength (mol/kgw)  =   4.189e-02
                        Mass of water (kg)  =   9.645e-01
@@ -472,7 +472,7 @@ Gypsum            0.00    -4.58     -4.58    1.000e+00   1.985e+00   9.853e-01
       Specific Conductance (µS/cm,  29°C)  = 2727
                           Density (g/cm³)  =   0.99793
                                Volume (L)  =   0.96850
-                        Viscosity (mPa s)  =   0.82236
+                        Viscosity (mPa s)  =   0.82239
                         Activity of water  =   1.000
                  Ionic strength (mol/kgw)  =   4.193e-02
                        Mass of water (kg)  =   9.645e-01
@@ -555,7 +555,7 @@ Gypsum            0.00    -4.58     -4.58    1.000e+00   1.985e+00   9.853e-01
       Specific Conductance (µS/cm,  30°C)  = 2788
                           Density (g/cm³)  =   0.99763
                                Volume (L)  =   0.96879
-                        Viscosity (mPa s)  =   0.80493
+                        Viscosity (mPa s)  =   0.80498
                         Activity of water  =   1.000
                  Ionic strength (mol/kgw)  =   4.196e-02
                        Mass of water (kg)  =   9.645e-01
@@ -638,7 +638,7 @@ Gypsum            0.00    -4.58     -4.58    1.000e+00   1.985e+00   9.853e-01
       Specific Conductance (µS/cm,  31°C)  = 2849
                           Density (g/cm³)  =   0.99733
                                Volume (L)  =   0.96909
-                        Viscosity (mPa s)  =   0.78810
+                        Viscosity (mPa s)  =   0.78815
                         Activity of water  =   1.000
                  Ionic strength (mol/kgw)  =   4.198e-02
                        Mass of water (kg)  =   9.645e-01
@@ -721,7 +721,7 @@ Gypsum            0.00    -4.59     -4.59    1.000e+00   1.985e+00   9.852e-01
       Specific Conductance (µS/cm,  32°C)  = 2910
                           Density (g/cm³)  =   0.99702
                                Volume (L)  =   0.96940
-                        Viscosity (mPa s)  =   0.77182
+                        Viscosity (mPa s)  =   0.77188
                         Activity of water  =   1.000
                  Ionic strength (mol/kgw)  =   4.200e-02
                        Mass of water (kg)  =   9.645e-01
@@ -804,7 +804,7 @@ Gypsum            0.00    -4.59     -4.59    1.000e+00   1.985e+00   9.852e-01
       Specific Conductance (µS/cm,  33°C)  = 2971
                           Density (g/cm³)  =   0.99669
                                Volume (L)  =   0.96972
-                        Viscosity (mPa s)  =   0.75608
+                        Viscosity (mPa s)  =   0.75615
                         Activity of water  =   1.000
                  Ionic strength (mol/kgw)  =   4.201e-02
                        Mass of water (kg)  =   9.645e-01
@@ -887,7 +887,7 @@ Gypsum            0.00    -4.59     -4.59    1.000e+00   1.985e+00   9.852e-01
       Specific Conductance (µS/cm,  34°C)  = 3031
                           Density (g/cm³)  =   0.99636
                                Volume (L)  =   0.97005
-                        Viscosity (mPa s)  =   0.74085
+                        Viscosity (mPa s)  =   0.74093
                         Activity of water  =   1.000
                  Ionic strength (mol/kgw)  =   4.201e-02
                        Mass of water (kg)  =   9.645e-01
@@ -970,7 +970,7 @@ Gypsum            0.00    -4.59     -4.59    1.000e+00   1.985e+00   9.852e-01
       Specific Conductance (µS/cm,  35°C)  = 3092
                           Density (g/cm³)  =   0.99603
                                Volume (L)  =   0.97038
-                        Viscosity (mPa s)  =   0.72612
+                        Viscosity (mPa s)  =   0.72620
                         Activity of water  =   1.000
                  Ionic strength (mol/kgw)  =   4.200e-02
                        Mass of water (kg)  =   9.645e-01
@@ -1050,10 +1050,10 @@ Gypsum            0.00    -4.59     -4.59    1.000e+00   1.985e+00   9.851e-01
 
                                        pH  =   6.922      Charge balance
                                        pe  =  10.009      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  36°C)  = 3153
+      Specific Conductance (µS/cm,  36°C)  = 3152
                           Density (g/cm³)  =   0.99568
                                Volume (L)  =   0.97072
-                        Viscosity (mPa s)  =   0.71185
+                        Viscosity (mPa s)  =   0.71194
                         Activity of water  =   1.000
                  Ionic strength (mol/kgw)  =   4.199e-02
                        Mass of water (kg)  =   9.645e-01
@@ -1136,7 +1136,7 @@ Gypsum            0.00    -4.59     -4.59    1.000e+00   1.985e+00   9.851e-01
       Specific Conductance (µS/cm,  37°C)  = 3213
                           Density (g/cm³)  =   0.99532
                                Volume (L)  =   0.97107
-                        Viscosity (mPa s)  =   0.69803
+                        Viscosity (mPa s)  =   0.69812
                         Activity of water  =   1.000
                  Ionic strength (mol/kgw)  =   4.197e-02
                        Mass of water (kg)  =   9.645e-01
@@ -1219,7 +1219,7 @@ Gypsum            0.00    -4.59     -4.59    1.000e+00   1.985e+00   9.851e-01
       Specific Conductance (µS/cm,  38°C)  = 3273
                           Density (g/cm³)  =   0.99496
                                Volume (L)  =   0.97143
-                        Viscosity (mPa s)  =   0.68464
+                        Viscosity (mPa s)  =   0.68474
                         Activity of water  =   1.000
                  Ionic strength (mol/kgw)  =   4.194e-02
                        Mass of water (kg)  =   9.645e-01
@@ -1302,7 +1302,7 @@ Gypsum            0.00    -4.59     -4.59    1.000e+00   1.985e+00   9.851e-01
       Specific Conductance (µS/cm,  39°C)  = 3333
                           Density (g/cm³)  =   0.99459
                                Volume (L)  =   0.97179
-                        Viscosity (mPa s)  =   0.67166
+                        Viscosity (mPa s)  =   0.67177
                         Activity of water  =   1.000
                  Ionic strength (mol/kgw)  =   4.191e-02
                        Mass of water (kg)  =   9.645e-01
@@ -1385,7 +1385,7 @@ Gypsum            0.00    -4.60     -4.60    1.000e+00   1.985e+00   9.851e-01
       Specific Conductance (µS/cm,  40°C)  = 3392
                           Density (g/cm³)  =   0.99421
                                Volume (L)  =   0.97216
-                        Viscosity (mPa s)  =   0.65908
+                        Viscosity (mPa s)  =   0.65919
                         Activity of water  =   1.000
                  Ionic strength (mol/kgw)  =   4.187e-02
                        Mass of water (kg)  =   9.645e-01
@@ -1468,7 +1468,7 @@ Gypsum            0.00    -4.60     -4.60    1.000e+00   1.985e+00   9.851e-01
       Specific Conductance (µS/cm,  41°C)  = 3452
                           Density (g/cm³)  =   0.99382
                                Volume (L)  =   0.97254
-                        Viscosity (mPa s)  =   0.64688
+                        Viscosity (mPa s)  =   0.64699
                         Activity of water  =   1.000
                  Ionic strength (mol/kgw)  =   4.182e-02
                        Mass of water (kg)  =   9.645e-01
@@ -1551,7 +1551,7 @@ Gypsum            0.00    -4.60     -4.60    1.000e+00   1.985e+00   9.851e-01
       Specific Conductance (µS/cm,  42°C)  = 3511
                           Density (g/cm³)  =   0.99343
                                Volume (L)  =   0.97293
-                        Viscosity (mPa s)  =   0.63504
+                        Viscosity (mPa s)  =   0.63516
                         Activity of water  =   1.000
                  Ionic strength (mol/kgw)  =   4.177e-02
                        Mass of water (kg)  =   9.645e-01
@@ -1631,10 +1631,10 @@ Gypsum            0.00    -4.60     -4.60    1.000e+00   1.985e+00   9.851e-01
 
                                        pH  =   6.839      Charge balance
                                        pe  =   9.566      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  43°C)  = 3570
+      Specific Conductance (µS/cm,  43°C)  = 3569
                           Density (g/cm³)  =   0.99302
                                Volume (L)  =   0.97332
-                        Viscosity (mPa s)  =   0.62355
+                        Viscosity (mPa s)  =   0.62367
                         Activity of water  =   1.000
                  Ionic strength (mol/kgw)  =   4.171e-02
                        Mass of water (kg)  =   9.645e-01
@@ -1717,7 +1717,7 @@ Gypsum            0.00    -4.60     -4.60    1.000e+00   1.985e+00   9.851e-01
       Specific Conductance (µS/cm,  44°C)  = 3628
                           Density (g/cm³)  =   0.99261
                                Volume (L)  =   0.97372
-                        Viscosity (mPa s)  =   0.61239
+                        Viscosity (mPa s)  =   0.61252
                         Activity of water  =   1.000
                  Ionic strength (mol/kgw)  =   4.165e-02
                        Mass of water (kg)  =   9.645e-01
@@ -1800,7 +1800,7 @@ Gypsum            0.00    -4.61     -4.61    1.000e+00   1.985e+00   9.851e-01
       Specific Conductance (µS/cm,  45°C)  = 3686
                           Density (g/cm³)  =   0.99220
                                Volume (L)  =   0.97413
-                        Viscosity (mPa s)  =   0.60156
+                        Viscosity (mPa s)  =   0.60169
                         Activity of water  =   1.000
                  Ionic strength (mol/kgw)  =   4.158e-02
                        Mass of water (kg)  =   9.645e-01
@@ -1880,10 +1880,10 @@ Gypsum            0.00    -4.61     -4.61    1.000e+00   1.985e+00   9.851e-01
 
                                        pH  =   6.805      Charge balance
                                        pe  =   9.381      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  46°C)  = 3744
+      Specific Conductance (µS/cm,  46°C)  = 3743
                           Density (g/cm³)  =   0.99177
                                Volume (L)  =   0.97454
-                        Viscosity (mPa s)  =   0.59103
+                        Viscosity (mPa s)  =   0.59117
                         Activity of water  =   1.000
                  Ionic strength (mol/kgw)  =   4.151e-02
                        Mass of water (kg)  =   9.645e-01
@@ -1963,10 +1963,10 @@ Gypsum            0.00    -4.61     -4.61    1.000e+00   1.985e+00   9.852e-01
 
                                        pH  =   6.794      Charge balance
                                        pe  =   9.319      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  47°C)  = 3801
+      Specific Conductance (µS/cm,  47°C)  = 3800
                           Density (g/cm³)  =   0.99134
                                Volume (L)  =   0.97497
-                        Viscosity (mPa s)  =   0.58080
+                        Viscosity (mPa s)  =   0.58095
                         Activity of water  =   1.000
                  Ionic strength (mol/kgw)  =   4.142e-02
                        Mass of water (kg)  =   9.645e-01
@@ -2046,10 +2046,10 @@ Gypsum            0.00    -4.61     -4.61    1.000e+00   1.985e+00   9.852e-01
 
                                        pH  =   6.783      Charge balance
                                        pe  =   9.215      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  48°C)  = 3858
+      Specific Conductance (µS/cm,  48°C)  = 3857
                           Density (g/cm³)  =   0.99090
                                Volume (L)  =   0.97540
-                        Viscosity (mPa s)  =   0.57086
+                        Viscosity (mPa s)  =   0.57101
                         Activity of water  =   1.000
                  Ionic strength (mol/kgw)  =   4.134e-02
                        Mass of water (kg)  =   9.645e-01
@@ -2129,10 +2129,10 @@ Gypsum            0.00    -4.62     -4.62    1.000e+00   1.985e+00   9.852e-01
 
                                        pH  =   6.773      Charge balance
                                        pe  =   9.197      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  49°C)  = 3914
+      Specific Conductance (µS/cm,  49°C)  = 3913
                           Density (g/cm³)  =   0.99045
                                Volume (L)  =   0.97583
-                        Viscosity (mPa s)  =   0.56120
+                        Viscosity (mPa s)  =   0.56135
                         Activity of water  =   1.000
                  Ionic strength (mol/kgw)  =   4.125e-02
                        Mass of water (kg)  =   9.645e-01
@@ -2212,10 +2212,10 @@ Gypsum            0.00    -4.62     -4.62    1.000e+00   1.985e+00   9.852e-01
 
                                        pH  =   6.762      Charge balance
                                        pe  =  -1.655      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  50°C)  = 3970
+      Specific Conductance (µS/cm,  50°C)  = 3969
                           Density (g/cm³)  =   0.99000
                                Volume (L)  =   0.97627
-                        Viscosity (mPa s)  =   0.55180
+                        Viscosity (mPa s)  =   0.55195
                         Activity of water  =   1.000
                  Ionic strength (mol/kgw)  =   4.115e-02
                        Mass of water (kg)  =   9.645e-01
@@ -2295,10 +2295,10 @@ Gypsum            0.00    -4.62     -4.62    1.000e+00   1.985e+00   9.852e-01
 
                                        pH  =   6.752      Charge balance
                                        pe  =  -2.096      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  51°C)  = 4025
+      Specific Conductance (µS/cm,  51°C)  = 4024
                           Density (g/cm³)  =   0.98954
                                Volume (L)  =   0.97672
-                        Viscosity (mPa s)  =   0.54265
+                        Viscosity (mPa s)  =   0.54281
                         Activity of water  =   1.000
                  Ionic strength (mol/kgw)  =   4.105e-02
                        Mass of water (kg)  =   9.645e-01
@@ -2381,7 +2381,7 @@ Gypsum            0.00    -4.63     -4.63    1.000e+00   1.985e+00   9.853e-01
       Specific Conductance (µS/cm,  52°C)  = 4079
                           Density (g/cm³)  =   0.98908
                                Volume (L)  =   0.97718
-                        Viscosity (mPa s)  =   0.53376
+                        Viscosity (mPa s)  =   0.53392
                         Activity of water  =   1.000
                  Ionic strength (mol/kgw)  =   4.094e-02
                        Mass of water (kg)  =   9.645e-01
@@ -2461,10 +2461,10 @@ Gypsum            0.00    -4.63     -4.63    1.000e+00   1.985e+00   9.853e-01
 
                                        pH  =   6.732      Charge balance
                                        pe  =   8.915      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  53°C)  = 4134
+      Specific Conductance (µS/cm,  53°C)  = 4133
                           Density (g/cm³)  =   0.98860
                                Volume (L)  =   0.97764
-                        Viscosity (mPa s)  =   0.52510
+                        Viscosity (mPa s)  =   0.52526
                         Activity of water  =   1.000
                  Ionic strength (mol/kgw)  =   4.083e-02
                        Mass of water (kg)  =   9.645e-01
@@ -2547,7 +2547,7 @@ Gypsum            0.00    -4.63     -4.63    1.000e+00   1.985e+00   9.853e-01
       Specific Conductance (µS/cm,  54°C)  = 4187
                           Density (g/cm³)  =   0.98812
                                Volume (L)  =   0.97811
-                        Viscosity (mPa s)  =   0.51666
+                        Viscosity (mPa s)  =   0.51684
                         Activity of water  =   1.000
                  Ionic strength (mol/kgw)  =   4.071e-02
                        Mass of water (kg)  =   9.645e-01
@@ -2630,7 +2630,7 @@ Gypsum           -0.01    -4.64     -4.63    1.000e+00           0  -1.000e+00
       Specific Conductance (µS/cm,  55°C)  = 4201
                           Density (g/cm³)  =   0.98762
                                Volume (L)  =   1.05117
-                        Viscosity (mPa s)  =   0.50842
+                        Viscosity (mPa s)  =   0.50859
                         Activity of water  =   1.000
                  Ionic strength (mol/kgw)  =   4.020e-02
                        Mass of water (kg)  =   1.036e+00
@@ -2713,7 +2713,7 @@ Gypsum           -0.02    -4.65     -4.64    1.000e+00           0  -1.000e+00
       Specific Conductance (µS/cm,  56°C)  = 4190
                           Density (g/cm³)  =   0.98709
                                Volume (L)  =   1.05168
-                        Viscosity (mPa s)  =   0.50037
+                        Viscosity (mPa s)  =   0.50054
                         Activity of water  =   1.000
                  Ionic strength (mol/kgw)  =   3.946e-02
                        Mass of water (kg)  =   1.036e+00
@@ -2796,7 +2796,7 @@ Gypsum           -0.03    -4.67     -4.64    1.000e+00           0  -1.000e+00
       Specific Conductance (µS/cm,  57°C)  = 4178
                           Density (g/cm³)  =   0.98656
                                Volume (L)  =   1.05221
-                        Viscosity (mPa s)  =   0.49252
+                        Viscosity (mPa s)  =   0.49270
                         Activity of water  =   1.000
                  Ionic strength (mol/kgw)  =   3.874e-02
                        Mass of water (kg)  =   1.036e+00
@@ -2879,7 +2879,7 @@ Gypsum           -0.04    -4.68     -4.64    1.000e+00           0  -1.000e+00
       Specific Conductance (µS/cm,  58°C)  = 4165
                           Density (g/cm³)  =   0.98602
                                Volume (L)  =   1.05274
-                        Viscosity (mPa s)  =   0.48488
+                        Viscosity (mPa s)  =   0.48506
                         Activity of water  =   1.000
                  Ionic strength (mol/kgw)  =   3.802e-02
                        Mass of water (kg)  =   1.036e+00
@@ -2962,7 +2962,7 @@ Gypsum           -0.04    -4.69     -4.65    1.000e+00           0  -1.000e+00
       Specific Conductance (µS/cm,  59°C)  = 4151
                           Density (g/cm³)  =   0.98548
                                Volume (L)  =   1.05328
-                        Viscosity (mPa s)  =   0.47744
+                        Viscosity (mPa s)  =   0.47762
                         Activity of water  =   1.000
                  Ionic strength (mol/kgw)  =   3.731e-02
                        Mass of water (kg)  =   1.036e+00
@@ -3042,10 +3042,10 @@ Gypsum           -0.05    -4.71     -4.65    1.000e+00           0  -1.000e+00
 
                                        pH  =   6.658      Charge balance
                                        pe  =   8.549      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  60°C)  = 4137
+      Specific Conductance (µS/cm,  60°C)  = 4136
                           Density (g/cm³)  =   0.98493
                                Volume (L)  =   1.05382
-                        Viscosity (mPa s)  =   0.47018
+                        Viscosity (mPa s)  =   0.47036
                         Activity of water  =   1.000
                  Ionic strength (mol/kgw)  =   3.662e-02
                        Mass of water (kg)  =   1.036e+00
@@ -3125,10 +3125,10 @@ Gypsum           -0.06    -4.72     -4.66    1.000e+00           0  -1.000e+00
 
                                        pH  =   6.648      Charge balance
                                        pe  =   8.493      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  61°C)  = 4121
+      Specific Conductance (µS/cm,  61°C)  = 4120
                           Density (g/cm³)  =   0.98438
                                Volume (L)  =   1.05438
-                        Viscosity (mPa s)  =   0.46310
+                        Viscosity (mPa s)  =   0.46328
                         Activity of water  =   1.000
                  Ionic strength (mol/kgw)  =   3.594e-02
                        Mass of water (kg)  =   1.036e+00
@@ -3208,10 +3208,10 @@ Gypsum           -0.07    -4.73     -4.66    1.000e+00           0  -1.000e+00
 
                                        pH  =   6.638      Charge balance
                                        pe  =   8.491      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  62°C)  = 4105
+      Specific Conductance (µS/cm,  62°C)  = 4104
                           Density (g/cm³)  =   0.98382
                                Volume (L)  =   1.05493
-                        Viscosity (mPa s)  =   0.45620
+                        Viscosity (mPa s)  =   0.45638
                         Activity of water  =   1.000
                  Ionic strength (mol/kgw)  =   3.526e-02
                        Mass of water (kg)  =   1.036e+00
@@ -3294,7 +3294,7 @@ Gypsum           -0.08    -4.75     -4.66    1.000e+00           0  -1.000e+00
       Specific Conductance (µS/cm,  63°C)  = 4087
                           Density (g/cm³)  =   0.98326
                                Volume (L)  =   1.05550
-                        Viscosity (mPa s)  =   0.44947
+                        Viscosity (mPa s)  =   0.44965
                         Activity of water  =   1.000
                  Ionic strength (mol/kgw)  =   3.460e-02
                        Mass of water (kg)  =   1.036e+00
@@ -3377,7 +3377,7 @@ Gypsum           -0.09    -4.76     -4.67    1.000e+00           0  -1.000e+00
       Specific Conductance (µS/cm,  64°C)  = 4069
                           Density (g/cm³)  =   0.98269
                                Volume (L)  =   1.05607
-                        Viscosity (mPa s)  =   0.44290
+                        Viscosity (mPa s)  =   0.44309
                         Activity of water  =   1.000
                  Ionic strength (mol/kgw)  =   3.395e-02
                        Mass of water (kg)  =   1.036e+00
@@ -3457,10 +3457,10 @@ Gypsum           -0.10    -4.77     -4.67    1.000e+00           0  -1.000e+00
 
                                        pH  =   6.608      Charge balance
                                        pe  =   8.273      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  65°C)  = 4051
+      Specific Conductance (µS/cm,  65°C)  = 4050
                           Density (g/cm³)  =   0.98212
                                Volume (L)  =   1.05665
-                        Viscosity (mPa s)  =   0.43649
+                        Viscosity (mPa s)  =   0.43668
                         Activity of water  =   1.000
                  Ionic strength (mol/kgw)  =   3.331e-02
                        Mass of water (kg)  =   1.036e+00
@@ -3540,10 +3540,10 @@ Gypsum           -0.11    -4.79     -4.67    1.000e+00           0  -1.000e+00
 
                                        pH  =   6.598      Charge balance
                                        pe  =   8.218      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  66°C)  = 4031
+      Specific Conductance (µS/cm,  66°C)  = 4030
                           Density (g/cm³)  =   0.98154
                                Volume (L)  =   1.05724
-                        Viscosity (mPa s)  =   0.43024
+                        Viscosity (mPa s)  =   0.43043
                         Activity of water  =   1.000
                  Ionic strength (mol/kgw)  =   3.268e-02
                        Mass of water (kg)  =   1.036e+00
@@ -3623,10 +3623,10 @@ Gypsum           -0.12    -4.80     -4.68    1.000e+00           0  -1.000e+00
 
                                        pH  =   6.589      Charge balance
                                        pe  =   8.164      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  67°C)  = 4011
+      Specific Conductance (µS/cm,  67°C)  = 4010
                           Density (g/cm³)  =   0.98095
                                Volume (L)  =   1.05783
-                        Viscosity (mPa s)  =   0.42414
+                        Viscosity (mPa s)  =   0.42433
                         Activity of water  =   1.000
                  Ionic strength (mol/kgw)  =   3.206e-02
                        Mass of water (kg)  =   1.036e+00
@@ -3706,10 +3706,10 @@ Gypsum           -0.13    -4.81     -4.68    1.000e+00           0  -1.000e+00
 
                                        pH  =   6.579      Charge balance
                                        pe  =   8.110      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  68°C)  = 3990
+      Specific Conductance (µS/cm,  68°C)  = 3989
                           Density (g/cm³)  =   0.98037
                                Volume (L)  =   1.05843
-                        Viscosity (mPa s)  =   0.41818
+                        Viscosity (mPa s)  =   0.41837
                         Activity of water  =   1.000
                  Ionic strength (mol/kgw)  =   3.145e-02
                        Mass of water (kg)  =   1.036e+00
@@ -3789,10 +3789,10 @@ Gypsum           -0.14    -4.83     -4.69    1.000e+00           0  -1.000e+00
 
                                        pH  =   6.570      Charge balance
                                        pe  =   8.057      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  69°C)  = 3969
+      Specific Conductance (µS/cm,  69°C)  = 3968
                           Density (g/cm³)  =   0.97977
                                Volume (L)  =   1.05904
-                        Viscosity (mPa s)  =   0.41236
+                        Viscosity (mPa s)  =   0.41255
                         Activity of water  =   1.000
                  Ionic strength (mol/kgw)  =   3.086e-02
                        Mass of water (kg)  =   1.036e+00
@@ -3875,7 +3875,7 @@ Gypsum           -0.15    -4.84     -4.69    1.000e+00           0  -1.000e+00
       Specific Conductance (µS/cm,  70°C)  = 3946
                           Density (g/cm³)  =   0.97917
                                Volume (L)  =   1.05965
-                        Viscosity (mPa s)  =   0.40667
+                        Viscosity (mPa s)  =   0.40686
                         Activity of water  =   1.000
                  Ionic strength (mol/kgw)  =   3.027e-02
                        Mass of water (kg)  =   1.036e+00
@@ -3955,10 +3955,10 @@ Gypsum           -0.16    -4.85     -4.70    1.000e+00           0  -1.000e+00
 
                                        pH  =   6.552      Charge balance
                                        pe  =   7.950      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  71°C)  = 3924
+      Specific Conductance (µS/cm,  71°C)  = 3923
                           Density (g/cm³)  =   0.97857
                                Volume (L)  =   1.06027
-                        Viscosity (mPa s)  =   0.40112
+                        Viscosity (mPa s)  =   0.40131
                         Activity of water  =   1.000
                  Ionic strength (mol/kgw)  =   2.969e-02
                        Mass of water (kg)  =   1.036e+00
@@ -4041,7 +4041,7 @@ Gypsum           -0.17    -4.87     -4.70    1.000e+00           0  -1.000e+00
       Specific Conductance (µS/cm,  72°C)  = 3900
                           Density (g/cm³)  =   0.97796
                                Volume (L)  =   1.06090
-                        Viscosity (mPa s)  =   0.39569
+                        Viscosity (mPa s)  =   0.39588
                         Activity of water  =   1.000
                  Ionic strength (mol/kgw)  =   2.912e-02
                        Mass of water (kg)  =   1.036e+00
@@ -4124,7 +4124,7 @@ Gypsum           -0.18    -4.88     -4.70    1.000e+00           0  -1.000e+00
       Specific Conductance (µS/cm,  73°C)  = 3876
                           Density (g/cm³)  =   0.97735
                                Volume (L)  =   1.06153
-                        Viscosity (mPa s)  =   0.39039
+                        Viscosity (mPa s)  =   0.39058
                         Activity of water  =   1.000
                  Ionic strength (mol/kgw)  =   2.856e-02
                        Mass of water (kg)  =   1.036e+00
@@ -4204,10 +4204,10 @@ Gypsum           -0.18    -4.89     -4.71    1.000e+00           0  -1.000e+00
 
                                        pH  =   6.525      Charge balance
                                        pe  =   7.790      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  74°C)  = 3852
+      Specific Conductance (µS/cm,  74°C)  = 3851
                           Density (g/cm³)  =   0.97673
                                Volume (L)  =   1.06217
-                        Viscosity (mPa s)  =   0.38521
+                        Viscosity (mPa s)  =   0.38540
                         Activity of water  =   1.000
                  Ionic strength (mol/kgw)  =   2.802e-02
                        Mass of water (kg)  =   1.036e+00
@@ -4287,10 +4287,10 @@ Gypsum           -0.19    -4.91     -4.71    1.000e+00           0  -1.000e+00
 
                                        pH  =   6.516      Charge balance
                                        pe  =   7.738      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  75°C)  = 3827
+      Specific Conductance (µS/cm,  75°C)  = 3826
                           Density (g/cm³)  =   0.97611
                                Volume (L)  =   1.06282
-                        Viscosity (mPa s)  =   0.38014
+                        Viscosity (mPa s)  =   0.38033
                         Activity of water  =   1.000
                  Ionic strength (mol/kgw)  =   2.748e-02
                        Mass of water (kg)  =   1.036e+00
diff --git a/ex21.out b/ex21.out
index e4d8058a..0f28b739 100644
--- a/ex21.out
+++ b/ex21.out
@@ -435,10 +435,10 @@ WARNING: USER_PUNCH: Headings count does not match number of calls to PUNCH.
 
                                        pH  =   7.600    
                                        pe  =  13.120      Equilibrium with O2(g)
-      Specific Conductance (µS/cm,  23°C)  = 29068
+      Specific Conductance (µS/cm,  23°C)  = 29069
                           Density (g/cm³)  =   1.01168
                                Volume (L)  =   0.20147
-                        Viscosity (mPa s)  =   0.96935
+                        Viscosity (mPa s)  =   0.96932
                         Activity of water  =   0.990
                  Ionic strength (mol/kgw)  =   3.633e-01
                        Mass of water (kg)  =   2.000e-01
diff --git a/ex22.out b/ex22.out
index c57ca3a5..ca9d6a6e 100644
--- a/ex22.out
+++ b/ex22.out
@@ -3031,7 +3031,7 @@ H2O(g)            -0.79   1.615e-01  0.761   5.717e-03   7.178e-03   1.461e-03
       Specific Conductance (µS/cm,  50°C)  = 258
                           Density (g/cm³)  =   0.99409
                                Volume (L)  =   1.03007
-                        Viscosity (mPa s)  =   0.56004
+                        Viscosity (mPa s)  =   0.56005
                         Activity of water  =   0.991
                  Ionic strength (mol/kgw)  =   5.432e-04
                        Mass of water (kg)  =   9.999e-01
@@ -3126,7 +3126,7 @@ H2O(g)            -0.73   1.861e-01  0.665   7.178e-03   9.044e-03   1.866e-03
       Specific Conductance (µS/cm,  50°C)  = 290
                           Density (g/cm³)  =   0.99620
                                Volume (L)  =   1.03584
-                        Viscosity (mPa s)  =   0.56435
+                        Viscosity (mPa s)  =   0.56436
                         Activity of water  =   0.988
                  Ionic strength (mol/kgw)  =   6.276e-04
                        Mass of water (kg)  =   9.998e-01
@@ -3316,7 +3316,7 @@ H2O(g)            -0.61   2.437e-01  0.514   1.139e-02   1.427e-02   2.881e-03
       Specific Conductance (µS/cm,  50°C)  = 322
                           Density (g/cm³)  =   0.99898
                                Volume (L)  =   1.04261
-                        Viscosity (mPa s)  =   0.56970
+                        Viscosity (mPa s)  =   0.56971
                         Activity of water  =   0.984
                  Ionic strength (mol/kgw)  =   7.202e-04
                        Mass of water (kg)  =   9.997e-01
@@ -3411,7 +3411,7 @@ H2O(g)            -0.56   2.762e-01  0.456   1.427e-02   1.774e-02   3.477e-03
       Specific Conductance (µS/cm,  50°C)  = 331
                           Density (g/cm³)  =   0.99985
                                Volume (L)  =   1.04438
-                        Viscosity (mPa s)  =   0.57125
+                        Viscosity (mPa s)  =   0.57126
                         Activity of water  =   0.983
                  Ionic strength (mol/kgw)  =   7.453e-04
                        Mass of water (kg)  =   9.997e-01
@@ -3506,7 +3506,7 @@ H2O(g)            -0.51   3.107e-01  0.407   1.774e-02   2.186e-02   4.119e-03
       Specific Conductance (µS/cm,  50°C)  = 336
                           Density (g/cm³)  =   1.00049
                                Volume (L)  =   1.04551
-                        Viscosity (mPa s)  =   0.57233
+                        Viscosity (mPa s)  =   0.57234
                         Activity of water  =   0.983
                  Ionic strength (mol/kgw)  =   7.626e-04
                        Mass of water (kg)  =   9.996e-01
@@ -3696,7 +3696,7 @@ H2O(g)            -0.41   3.869e-01  0.329   2.666e-02   3.217e-02   5.510e-03
       Specific Conductance (µS/cm,  50°C)  = 343
                           Density (g/cm³)  =   1.00135
                                Volume (L)  =   1.04665
-                        Viscosity (mPa s)  =   0.57367
+                        Viscosity (mPa s)  =   0.57368
                         Activity of water  =   0.982
                  Ionic strength (mol/kgw)  =   7.838e-04
                        Mass of water (kg)  =   9.994e-01
@@ -3886,7 +3886,7 @@ H2O(g)            -0.32   4.775e-01  0.268   3.841e-02   4.540e-02   6.987e-03
       Specific Conductance (µS/cm,  50°C)  = 348
                           Density (g/cm³)  =   1.00199
                                Volume (L)  =   1.04712
-                        Viscosity (mPa s)  =   0.57455
+                        Viscosity (mPa s)  =   0.57456
                         Activity of water  =   0.981
                  Ionic strength (mol/kgw)  =   7.977e-04
                        Mass of water (kg)  =   9.992e-01
@@ -4171,7 +4171,7 @@ H2O(g)            -0.17   6.730e-01  0.192   6.160e-02   7.077e-02   9.169e-03
       Specific Conductance (µS/cm,  50°C)  = 356
                           Density (g/cm³)  =   1.00313
                                Volume (L)  =   1.04741
-                        Viscosity (mPa s)  =   0.57594
+                        Viscosity (mPa s)  =   0.57595
                         Activity of water  =   0.981
                  Ionic strength (mol/kgw)  =   8.198e-04
                        Mass of water (kg)  =   9.987e-01
@@ -4456,7 +4456,7 @@ H2O(g)             0.01   1.031e+00  0.129   9.102e-02   1.020e-01   1.094e-02
       Specific Conductance (µS/cm,  50°C)  = 368
                           Density (g/cm³)  =   1.00524
                                Volume (L)  =   1.04738
-                        Viscosity (mPa s)  =   0.57818
+                        Viscosity (mPa s)  =   0.57819
                         Activity of water  =   0.980
                  Ionic strength (mol/kgw)  =   8.561e-04
                        Mass of water (kg)  =   9.981e-01
@@ -4551,7 +4551,7 @@ H2O(g)             0.08   1.215e+00  0.111   1.020e-01   1.133e-01   1.134e-02
       Specific Conductance (µS/cm,  50°C)  = 375
                           Density (g/cm³)  =   1.00631
                                Volume (L)  =   1.04724
-                        Viscosity (mPa s)  =   0.57924
+                        Viscosity (mPa s)  =   0.57925
                         Activity of water  =   0.979
                  Ionic strength (mol/kgw)  =   8.735e-04
                        Mass of water (kg)  =   9.979e-01
@@ -5142,7 +5142,7 @@ H2O(g)             0.57   3.696e+00  0.044   1.702e-01   1.801e-01   9.820e-03
       Specific Conductance (µS/cm,  50°C)  = 453
                           Density (g/cm³)  =   1.01986
                                Volume (L)  =   1.04226
-                        Viscosity (mPa s)  =   0.59149
+                        Viscosity (mPa s)  =   0.59150
                         Activity of water  =   0.976
                  Ionic strength (mol/kgw)  =   1.082e-03
                        Mass of water (kg)  =   9.967e-01
@@ -5346,7 +5346,7 @@ H2O(g)             0.73   5.366e+00  0.035   1.886e-01   1.956e-01   6.925e-03
       Specific Conductance (µS/cm,  50°C)  = 508
                           Density (g/cm³)  =   1.02885
                                Volume (L)  =   1.03737
-                        Viscosity (mPa s)  =   0.59951
+                        Viscosity (mPa s)  =   0.59952
                         Activity of water  =   0.974
                  Ionic strength (mol/kgw)  =   1.223e-03
                        Mass of water (kg)  =   9.965e-01
@@ -5650,7 +5650,7 @@ H2O(g)            -0.36   4.356e-01  0.874   1.332e-02   1.642e-02   3.100e-03
       Specific Conductance (µS/cm,  75°C)  = 212
                           Density (g/cm³)  =   0.97762
                                Volume (L)  =   1.03384
-                        Viscosity (mPa s)  =   0.38077
+                        Viscosity (mPa s)  =   0.38078
                         Activity of water  =   0.996
                  Ionic strength (mol/kgw)  =   3.505e-04
                        Mass of water (kg)  =   9.997e-01
@@ -5745,7 +5745,7 @@ H2O(g)            -0.30   4.993e-01  0.769   1.642e-02   2.026e-02   3.838e-03
       Specific Conductance (µS/cm,  75°C)  = 278
                           Density (g/cm³)  =   0.97995
                                Volume (L)  =   1.04028
-                        Viscosity (mPa s)  =   0.38321
+                        Viscosity (mPa s)  =   0.38322
                         Activity of water  =   0.993
                  Ionic strength (mol/kgw)  =   4.703e-04
                        Mass of water (kg)  =   9.996e-01
@@ -5840,7 +5840,7 @@ H2O(g)            -0.24   5.707e-01  0.679   2.026e-02   2.494e-02   4.679e-03
       Specific Conductance (µS/cm,  75°C)  = 317
                           Density (g/cm³)  =   0.98185
                                Volume (L)  =   1.04514
-                        Viscosity (mPa s)  =   0.38513
+                        Viscosity (mPa s)  =   0.38514
                         Activity of water  =   0.990
                  Ionic strength (mol/kgw)  =   5.462e-04
                        Mass of water (kg)  =   9.995e-01
@@ -5935,7 +5935,7 @@ H2O(g)            -0.19   6.497e-01  0.601   2.494e-02   3.056e-02   5.615e-03
       Specific Conductance (µS/cm,  75°C)  = 343
                           Density (g/cm³)  =   0.98339
                                Volume (L)  =   1.04871
-                        Viscosity (mPa s)  =   0.38664
+                        Viscosity (mPa s)  =   0.38665
                         Activity of water  =   0.988
                  Ionic strength (mol/kgw)  =   5.986e-04
                        Mass of water (kg)  =   9.994e-01
@@ -6125,7 +6125,7 @@ H2O(g)            -0.08   8.308e-01  0.476   3.718e-02   4.488e-02   7.699e-03
       Specific Conductance (µS/cm,  75°C)  = 374
                           Density (g/cm³)  =   0.98568
                                Volume (L)  =   1.05312
-                        Viscosity (mPa s)  =   0.38879
+                        Viscosity (mPa s)  =   0.38880
                         Activity of water  =   0.986
                  Ionic strength (mol/kgw)  =   6.648e-04
                        Mass of water (kg)  =   9.992e-01
@@ -6220,7 +6220,7 @@ H2O(g)            -0.03   9.337e-01  0.426   4.488e-02   5.370e-02   8.815e-03
       Specific Conductance (µS/cm,  75°C)  = 384
                           Density (g/cm³)  =   0.98654
                                Volume (L)  =   1.05442
-                        Viscosity (mPa s)  =   0.38958
+                        Viscosity (mPa s)  =   0.38959
                         Activity of water  =   0.985
                  Ionic strength (mol/kgw)  =   6.867e-04
                        Mass of water (kg)  =   9.990e-01
@@ -6315,7 +6315,7 @@ H2O(g)             0.02   1.046e+00  0.383   5.370e-02   6.365e-02   9.958e-03
       Specific Conductance (µS/cm,  75°C)  = 392
                           Density (g/cm³)  =   0.98730
                                Volume (L)  =   1.05534
-                        Viscosity (mPa s)  =   0.39025
+                        Viscosity (mPa s)  =   0.39026
                         Activity of water  =   0.984
                  Ionic strength (mol/kgw)  =   7.045e-04
                        Mass of water (kg)  =   9.988e-01
@@ -6407,7 +6407,7 @@ H2O(g)             0.07   1.170e+00  0.344   6.365e-02   7.477e-02   1.111e-02
 
                                        pH  =   3.157      Charge balance
                                        pe  =   2.153      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  75°C)  = 399
+      Specific Conductance (µS/cm,  75°C)  = 398
                           Density (g/cm³)  =   0.98799
                                Volume (L)  =   1.05600
                         Viscosity (mPa s)  =   0.39085
@@ -6505,7 +6505,7 @@ H2O(g)             0.12   1.308e+00  0.310   7.477e-02   8.703e-02   1.226e-02
       Specific Conductance (µS/cm,  75°C)  = 405
                           Density (g/cm³)  =   0.98864
                                Volume (L)  =   1.05647
-                        Viscosity (mPa s)  =   0.39140
+                        Viscosity (mPa s)  =   0.39141
                         Activity of water  =   0.983
                  Ionic strength (mol/kgw)  =   7.333e-04
                        Mass of water (kg)  =   9.984e-01
@@ -6600,7 +6600,7 @@ H2O(g)             0.17   1.463e+00  0.278   8.703e-02   1.004e-01   1.338e-02
       Specific Conductance (µS/cm,  75°C)  = 410
                           Density (g/cm³)  =   0.98930
                                Volume (L)  =   1.05681
-                        Viscosity (mPa s)  =   0.39195
+                        Viscosity (mPa s)  =   0.39196
                         Activity of water  =   0.983
                  Ionic strength (mol/kgw)  =   7.462e-04
                        Mass of water (kg)  =   9.982e-01
@@ -6885,7 +6885,7 @@ H2O(g)             0.32   2.085e+00  0.200   1.303e-01   1.467e-01   1.639e-02
       Specific Conductance (µS/cm,  75°C)  = 429
                           Density (g/cm³)  =   0.99159
                                Volume (L)  =   1.05726
-                        Viscosity (mPa s)  =   0.39380
+                        Viscosity (mPa s)  =   0.39381
                         Activity of water  =   0.981
                  Ionic strength (mol/kgw)  =   7.871e-04
                        Mass of water (kg)  =   9.973e-01
@@ -6980,7 +6980,7 @@ H2O(g)             0.37   2.368e+00  0.178   1.467e-01   1.639e-01   1.719e-02
       Specific Conductance (µS/cm,  75°C)  = 436
                           Density (g/cm³)  =   0.99256
                                Volume (L)  =   1.05726
-                        Viscosity (mPa s)  =   0.39456
+                        Viscosity (mPa s)  =   0.39457
                         Activity of water  =   0.981
                  Ionic strength (mol/kgw)  =   8.031e-04
                        Mass of water (kg)  =   9.970e-01
@@ -7075,7 +7075,7 @@ H2O(g)             0.43   2.704e+00  0.158   1.639e-01   1.818e-01   1.784e-02
       Specific Conductance (µS/cm,  75°C)  = 444
                           Density (g/cm³)  =   0.99369
                                Volume (L)  =   1.05716
-                        Viscosity (mPa s)  =   0.39544
+                        Viscosity (mPa s)  =   0.39545
                         Activity of water  =   0.980
                  Ionic strength (mol/kgw)  =   8.210e-04
                        Mass of water (kg)  =   9.967e-01
@@ -7170,7 +7170,7 @@ H2O(g)             0.49   3.103e+00  0.140   1.818e-01   2.001e-01   1.830e-02
       Specific Conductance (µS/cm,  75°C)  = 454
                           Density (g/cm³)  =   0.99500
                                Volume (L)  =   1.05696
-                        Viscosity (mPa s)  =   0.39646
+                        Viscosity (mPa s)  =   0.39647
                         Activity of water  =   0.980
                  Ionic strength (mol/kgw)  =   8.413e-04
                        Mass of water (kg)  =   9.964e-01
@@ -7265,7 +7265,7 @@ H2O(g)             0.55   3.579e+00  0.123   2.001e-01   2.186e-01   1.854e-02
       Specific Conductance (µS/cm,  75°C)  = 464
                           Density (g/cm³)  =   0.99654
                                Volume (L)  =   1.05664
-                        Viscosity (mPa s)  =   0.39764
+                        Viscosity (mPa s)  =   0.39765
                         Activity of water  =   0.979
                  Ionic strength (mol/kgw)  =   8.646e-04
                        Mass of water (kg)  =   9.960e-01
@@ -7360,7 +7360,7 @@ H2O(g)             0.62   4.146e+00  0.109   2.186e-01   2.371e-01   1.851e-02
       Specific Conductance (µS/cm,  75°C)  = 477
                           Density (g/cm³)  =   0.99835
                                Volume (L)  =   1.05616
-                        Viscosity (mPa s)  =   0.39903
+                        Viscosity (mPa s)  =   0.39904
                         Activity of water  =   0.979
                  Ionic strength (mol/kgw)  =   8.914e-04
                        Mass of water (kg)  =   9.957e-01
@@ -7455,7 +7455,7 @@ H2O(g)             0.68   4.819e+00  0.096   2.371e-01   2.553e-01   1.819e-02
       Specific Conductance (µS/cm,  75°C)  = 491
                           Density (g/cm³)  =   1.00048
                                Volume (L)  =   1.05549
-                        Viscosity (mPa s)  =   0.40067
+                        Viscosity (mPa s)  =   0.40068
                         Activity of water  =   0.978
                  Ionic strength (mol/kgw)  =   9.224e-04
                        Mass of water (kg)  =   9.954e-01
@@ -7557,7 +7557,7 @@ H2O(g)             0.75   5.616e+00  0.085   2.553e-01   2.728e-01   1.752e-02
       Specific Conductance (µS/cm,  75°C)  = 508
                           Density (g/cm³)  =   1.00298
                                Volume (L)  =   1.05459
-                        Viscosity (mPa s)  =   0.40259
+                        Viscosity (mPa s)  =   0.40260
                         Activity of water  =   0.977
                  Ionic strength (mol/kgw)  =   9.585e-04
                        Mass of water (kg)  =   9.951e-01
@@ -7659,7 +7659,7 @@ H2O(g)             0.82   6.552e+00  0.076   2.728e-01   2.893e-01   1.646e-02
       Specific Conductance (µS/cm,  75°C)  = 527
                           Density (g/cm³)  =   1.00591
                                Volume (L)  =   1.05341
-                        Viscosity (mPa s)  =   0.40486
+                        Viscosity (mPa s)  =   0.40487
                         Activity of water  =   0.977
                  Ionic strength (mol/kgw)  =   1.001e-03
                        Mass of water (kg)  =   9.948e-01
@@ -7761,7 +7761,7 @@ H2O(g)             0.88   7.646e+00  0.068   2.893e-01   3.042e-01   1.496e-02
       Specific Conductance (µS/cm,  75°C)  = 550
                           Density (g/cm³)  =   1.00936
                                Volume (L)  =   1.05188
-                        Viscosity (mPa s)  =   0.40754
+                        Viscosity (mPa s)  =   0.40755
                         Activity of water  =   0.976
                  Ionic strength (mol/kgw)  =   1.050e-03
                        Mass of water (kg)  =   9.945e-01
@@ -7863,7 +7863,7 @@ H2O(g)             0.95   8.913e+00  0.062   3.042e-01   3.172e-01   1.297e-02
       Specific Conductance (µS/cm,  75°C)  = 577
                           Density (g/cm³)  =   1.01339
                                Volume (L)  =   1.04992
-                        Viscosity (mPa s)  =   0.41073
+                        Viscosity (mPa s)  =   0.41074
                         Activity of water  =   0.975
                  Ionic strength (mol/kgw)  =   1.108e-03
                        Mass of water (kg)  =   9.943e-01
@@ -7965,7 +7965,7 @@ H2O(g)             1.02   1.037e+01  0.057   3.172e-01   3.276e-01   1.043e-02
       Specific Conductance (µS/cm,  75°C)  = 609
                           Density (g/cm³)  =   1.01812
                                Volume (L)  =   1.04745
-                        Viscosity (mPa s)  =   0.41454
+                        Viscosity (mPa s)  =   0.41455
                         Activity of water  =   0.974
                  Ionic strength (mol/kgw)  =   1.177e-03
                        Mass of water (kg)  =   9.941e-01
@@ -8067,7 +8067,7 @@ H2O(g)             1.08   1.202e+01  0.053   3.276e-01   3.349e-01   7.291e-03
       Specific Conductance (µS/cm,  75°C)  = 646
                           Density (g/cm³)  =   1.02365
                                Volume (L)  =   1.04435
-                        Viscosity (mPa s)  =   0.41910
+                        Viscosity (mPa s)  =   0.41911
                         Activity of water  =   0.973
                  Ionic strength (mol/kgw)  =   1.259e-03
                        Mass of water (kg)  =   9.939e-01
@@ -8169,7 +8169,7 @@ H2O(g)             1.14   1.386e+01  0.051   3.349e-01   3.384e-01   3.493e-03
       Specific Conductance (µS/cm,  75°C)  = 692
                           Density (g/cm³)  =   1.03011
                                Volume (L)  =   1.04050
-                        Viscosity (mPa s)  =   0.42462
+                        Viscosity (mPa s)  =   0.42463
                         Activity of water  =   0.972
                  Ionic strength (mol/kgw)  =   1.357e-03
                        Mass of water (kg)  =   9.939e-01
@@ -8368,10 +8368,10 @@ H2O(g)             0.06   1.139e+00  0.877   3.285e-02   3.984e-02   6.990e-03
 
                                        pH  =   3.544      Charge balance
                                        pe  =   9.305      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm, 100°C)  = 204
+      Specific Conductance (µS/cm, 100°C)  = 203
                           Density (g/cm³)  =   0.96086
                                Volume (L)  =   1.05014
-                        Viscosity (mPa s)  =   0.28373
+                        Viscosity (mPa s)  =   0.28374
                         Activity of water  =   0.996
                  Ionic strength (mol/kgw)  =   2.920e-04
                        Mass of water (kg)  =   9.993e-01
@@ -8561,7 +8561,7 @@ H2O(g)             0.17   1.465e+00  0.695   4.816e-02   5.795e-02   9.787e-03
       Specific Conductance (µS/cm, 100°C)  = 310
                           Density (g/cm³)  =   0.96489
                                Volume (L)  =   1.06054
-                        Viscosity (mPa s)  =   0.28657
+                        Viscosity (mPa s)  =   0.28658
                         Activity of water  =   0.991
                  Ionic strength (mol/kgw)  =   4.610e-04
                        Mass of water (kg)  =   9.989e-01
@@ -8656,7 +8656,7 @@ H2O(g)             0.22   1.653e+00  0.621   5.795e-02   6.931e-02   1.136e-02
       Specific Conductance (µS/cm, 100°C)  = 338
                           Density (g/cm³)  =   0.96649
                                Volume (L)  =   1.06404
-                        Viscosity (mPa s)  =   0.28765
+                        Viscosity (mPa s)  =   0.28766
                         Activity of water  =   0.989
                  Ionic strength (mol/kgw)  =   5.093e-04
                        Mass of water (kg)  =   9.987e-01
@@ -8751,7 +8751,7 @@ H2O(g)             0.27   1.859e+00  0.557   6.931e-02   8.231e-02   1.301e-02
       Specific Conductance (µS/cm, 100°C)  = 359
                           Density (g/cm³)  =   0.96788
                                Volume (L)  =   1.06668
-                        Viscosity (mPa s)  =   0.28858
+                        Viscosity (mPa s)  =   0.28859
                         Activity of water  =   0.988
                  Ionic strength (mol/kgw)  =   5.462e-04
                        Mass of water (kg)  =   9.985e-01
@@ -8846,7 +8846,7 @@ H2O(g)             0.32   2.085e+00  0.501   8.231e-02   9.701e-02   1.470e-02
       Specific Conductance (µS/cm, 100°C)  = 375
                           Density (g/cm³)  =   0.96910
                                Volume (L)  =   1.06867
-                        Viscosity (mPa s)  =   0.28939
+                        Viscosity (mPa s)  =   0.28940
                         Activity of water  =   0.986
                  Ionic strength (mol/kgw)  =   5.755e-04
                        Mass of water (kg)  =   9.982e-01
@@ -8941,7 +8941,7 @@ H2O(g)             0.37   2.333e+00  0.451   9.701e-02   1.134e-01   1.641e-02
       Specific Conductance (µS/cm, 100°C)  = 388
                           Density (g/cm³)  =   0.97021
                                Volume (L)  =   1.07015
-                        Viscosity (mPa s)  =   0.29012
+                        Viscosity (mPa s)  =   0.29013
                         Activity of water  =   0.985
                  Ionic strength (mol/kgw)  =   5.997e-04
                        Mass of water (kg)  =   9.979e-01
@@ -9036,7 +9036,7 @@ H2O(g)             0.42   2.605e+00  0.407   1.134e-01   1.315e-01   1.811e-02
       Specific Conductance (µS/cm, 100°C)  = 399
                           Density (g/cm³)  =   0.97124
                                Volume (L)  =   1.07126
-                        Viscosity (mPa s)  =   0.29079
+                        Viscosity (mPa s)  =   0.29080
                         Activity of water  =   0.985
                  Ionic strength (mol/kgw)  =   6.205e-04
                        Mass of water (kg)  =   9.976e-01
@@ -9226,7 +9226,7 @@ H2O(g)             0.51   3.242e+00  0.332   1.513e-01   1.727e-01   2.137e-02
       Specific Conductance (µS/cm, 100°C)  = 418
                           Density (g/cm³)  =   0.97320
                                Volume (L)  =   1.07268
-                        Viscosity (mPa s)  =   0.29206
+                        Viscosity (mPa s)  =   0.29207
                         Activity of water  =   0.983
                  Ionic strength (mol/kgw)  =   6.566e-04
                        Mass of water (kg)  =   9.969e-01
@@ -9321,7 +9321,7 @@ H2O(g)             0.56   3.618e+00  0.300   1.727e-01   1.955e-01   2.287e-02
       Specific Conductance (µS/cm, 100°C)  = 426
                           Density (g/cm³)  =   0.97420
                                Volume (L)  =   1.07311
-                        Viscosity (mPa s)  =   0.29270
+                        Viscosity (mPa s)  =   0.29271
                         Activity of water  =   0.982
                  Ionic strength (mol/kgw)  =   6.734e-04
                        Mass of water (kg)  =   9.965e-01
@@ -9416,7 +9416,7 @@ H2O(g)             0.61   4.045e+00  0.271   1.955e-01   2.198e-01   2.424e-02
       Specific Conductance (µS/cm, 100°C)  = 435
                           Density (g/cm³)  =   0.97525
                                Volume (L)  =   1.07339
-                        Viscosity (mPa s)  =   0.29338
+                        Viscosity (mPa s)  =   0.29339
                         Activity of water  =   0.982
                  Ionic strength (mol/kgw)  =   6.903e-04
                        Mass of water (kg)  =   9.960e-01
@@ -9511,7 +9511,7 @@ H2O(g)             0.66   4.530e+00  0.245   2.198e-01   2.452e-01   2.545e-02
       Specific Conductance (µS/cm, 100°C)  = 444
                           Density (g/cm³)  =   0.97639
                                Volume (L)  =   1.07355
-                        Viscosity (mPa s)  =   0.29410
+                        Viscosity (mPa s)  =   0.29411
                         Activity of water  =   0.981
                  Ionic strength (mol/kgw)  =   7.077e-04
                        Mass of water (kg)  =   9.956e-01
@@ -9701,7 +9701,7 @@ H2O(g)             0.76   5.727e+00  0.199   2.717e-01   2.989e-01   2.722e-02
       Specific Conductance (µS/cm, 100°C)  = 464
                           Density (g/cm³)  =   0.97902
                                Volume (L)  =   1.07352
-                        Viscosity (mPa s)  =   0.29580
+                        Viscosity (mPa s)  =   0.29581
                         Activity of water  =   0.980
                  Ionic strength (mol/kgw)  =   7.459e-04
                        Mass of water (kg)  =   9.946e-01
@@ -9796,7 +9796,7 @@ H2O(g)             0.81   6.466e+00  0.179   2.989e-01   3.266e-01   2.770e-02
       Specific Conductance (µS/cm, 100°C)  = 475
                           Density (g/cm³)  =   0.98059
                                Volume (L)  =   1.07333
-                        Viscosity (mPa s)  =   0.29681
+                        Viscosity (mPa s)  =   0.29682
                         Activity of water  =   0.979
                  Ionic strength (mol/kgw)  =   7.676e-04
                        Mass of water (kg)  =   9.941e-01
@@ -9888,10 +9888,10 @@ H2O(g)             0.86   7.319e+00  0.161   3.266e-01   3.544e-01   2.783e-02
 
                                        pH  =   3.117      Charge balance
                                        pe  =   1.787      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm, 100°C)  = 488
+      Specific Conductance (µS/cm, 100°C)  = 487
                           Density (g/cm³)  =   0.98238
                                Volume (L)  =   1.07300
-                        Viscosity (mPa s)  =   0.29796
+                        Viscosity (mPa s)  =   0.29797
                         Activity of water  =   0.979
                  Ionic strength (mol/kgw)  =   7.916e-04
                        Mass of water (kg)  =   9.936e-01
@@ -9986,7 +9986,7 @@ H2O(g)             0.92   8.305e+00  0.145   3.544e-01   3.820e-01   2.758e-02
       Specific Conductance (µS/cm, 100°C)  = 501
                           Density (g/cm³)  =   0.98441
                                Volume (L)  =   1.07253
-                        Viscosity (mPa s)  =   0.29928
+                        Viscosity (mPa s)  =   0.29929
                         Activity of water  =   0.978
                  Ionic strength (mol/kgw)  =   8.184e-04
                        Mass of water (kg)  =   9.931e-01
@@ -10081,7 +10081,7 @@ H2O(g)             0.98   9.442e+00  0.131   3.820e-01   4.089e-01   2.690e-02
       Specific Conductance (µS/cm, 100°C)  = 517
                           Density (g/cm³)  =   0.98675
                                Volume (L)  =   1.07187
-                        Viscosity (mPa s)  =   0.30081
+                        Viscosity (mPa s)  =   0.30082
                         Activity of water  =   0.977
                  Ionic strength (mol/kgw)  =   8.487e-04
                        Mass of water (kg)  =   9.926e-01
@@ -10176,7 +10176,7 @@ H2O(g)             1.03   1.075e+01  0.119   4.089e-01   4.347e-01   2.572e-02
       Specific Conductance (µS/cm, 100°C)  = 534
                           Density (g/cm³)  =   0.98942
                                Volume (L)  =   1.07102
-                        Viscosity (mPa s)  =   0.30257
+                        Viscosity (mPa s)  =   0.30258
                         Activity of water  =   0.976
                  Ionic strength (mol/kgw)  =   8.829e-04
                        Mass of water (kg)  =   9.922e-01
@@ -10278,7 +10278,7 @@ H2O(g)             1.09   1.225e+01  0.108   4.347e-01   4.587e-01   2.401e-02
       Specific Conductance (µS/cm, 100°C)  = 554
                           Density (g/cm³)  =   0.99250
                                Volume (L)  =   1.06991
-                        Viscosity (mPa s)  =   0.30462
+                        Viscosity (mPa s)  =   0.30463
                         Activity of water  =   0.975
                  Ionic strength (mol/kgw)  =   9.220e-04
                        Mass of water (kg)  =   9.917e-01
@@ -10380,7 +10380,7 @@ H2O(g)             1.14   1.395e+01  0.099   4.587e-01   4.804e-01   2.170e-02
       Specific Conductance (µS/cm, 100°C)  = 577
                           Density (g/cm³)  =   0.99605
                                Volume (L)  =   1.06852
-                        Viscosity (mPa s)  =   0.30700
+                        Viscosity (mPa s)  =   0.30701
                         Activity of water  =   0.974
                  Ionic strength (mol/kgw)  =   9.668e-04
                        Mass of water (kg)  =   9.913e-01
@@ -10482,7 +10482,7 @@ H2O(g)             1.20   1.588e+01  0.091   4.804e-01   4.991e-01   1.875e-02
       Specific Conductance (µS/cm, 100°C)  = 603
                           Density (g/cm³)  =   1.00012
                                Volume (L)  =   1.06679
-                        Viscosity (mPa s)  =   0.30979
+                        Viscosity (mPa s)  =   0.30980
                         Activity of water  =   0.973
                  Ionic strength (mol/kgw)  =   1.018e-03
                        Mass of water (kg)  =   9.910e-01
@@ -10584,7 +10584,7 @@ H2O(g)             1.26   1.804e+01  0.085   4.991e-01   5.142e-01   1.511e-02
       Specific Conductance (µS/cm, 100°C)  = 633
                           Density (g/cm³)  =   1.00480
                                Volume (L)  =   1.06465
-                        Viscosity (mPa s)  =   0.31305
+                        Viscosity (mPa s)  =   0.31306
                         Activity of water  =   0.972
                  Ionic strength (mol/kgw)  =   1.078e-03
                        Mass of water (kg)  =   9.907e-01
@@ -10686,7 +10686,7 @@ H2O(g)             1.31   2.044e+01  0.081   5.142e-01   5.250e-01   1.075e-02
       Specific Conductance (µS/cm, 100°C)  = 667
                           Density (g/cm³)  =   1.01017
                                Volume (L)  =   1.06205
-                        Viscosity (mPa s)  =   0.31688
+                        Viscosity (mPa s)  =   0.31689
                         Activity of water  =   0.971
                  Ionic strength (mol/kgw)  =   1.147e-03
                        Mass of water (kg)  =   9.905e-01
@@ -10788,7 +10788,7 @@ H2O(g)             1.36   2.308e+01  0.078   5.250e-01   5.306e-01   5.633e-03
       Specific Conductance (µS/cm, 100°C)  = 707
                           Density (g/cm³)  =   1.01630
                                Volume (L)  =   1.05892
-                        Viscosity (mPa s)  =   0.32137
+                        Viscosity (mPa s)  =   0.32138
                         Activity of water  =   0.970
                  Ionic strength (mol/kgw)  =   1.228e-03
                        Mass of water (kg)  =   9.904e-01
@@ -10890,7 +10890,7 @@ H2O(g)             1.41   2.593e+01  0.076   5.306e-01   5.304e-01  -2.391e-04
       Specific Conductance (µS/cm, 100°C)  = 753
                           Density (g/cm³)  =   1.02323
                                Volume (L)  =   1.05524
-                        Viscosity (mPa s)  =   0.32662
+                        Viscosity (mPa s)  =   0.32664
                         Activity of water  =   0.969
                  Ionic strength (mol/kgw)  =   1.323e-03
                        Mass of water (kg)  =   9.904e-01
diff --git a/ex3.out b/ex3.out
index 3671a05c..acc4b804 100644
--- a/ex3.out
+++ b/ex3.out
@@ -388,7 +388,7 @@ Mixture 1.
 ----------------------------Description of solution----------------------------
 
                                        pH  =   7.327      Charge balance
-                                       pe  =  10.560      Adjusted to redox equilibrium
+                                       pe  =  10.559      Adjusted to redox equilibrium
       Specific Conductance (µS/cm,  25°C)  = 18310
                           Density (g/cm³)  =   1.00526
                                Volume (L)  =   1.00578
@@ -414,7 +414,7 @@ Mixture 1.
    H+              5.921e-08   4.715e-08    -7.228    -7.327    -0.099      0.00
    H2O             5.551e+01   9.941e-01     1.744    -0.003     0.000     18.07
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -122.397  -122.377     0.021     35.46
+   CH4             0.000e+00   0.000e+00  -122.396  -122.375     0.021     35.46
 C(4)          3.175e-03
    HCO3-           2.615e-03   1.945e-03    -2.583    -2.711    -0.128     25.15
    CO2             2.010e-04   2.074e-04    -3.697    -3.683     0.014     34.43
@@ -436,8 +436,8 @@ Ca            4.334e-03
 Cl            1.697e-01
    Cl-             1.697e-01   1.210e-01    -0.770    -0.917    -0.147     18.46
    HCl             1.605e-09   1.965e-09    -8.795    -8.707     0.088     (0)  
-H(0)          2.281e-39
-   H2              1.140e-39   1.196e-39   -38.943   -38.922     0.021     28.61
+H(0)          2.283e-39
+   H2              1.142e-39   1.197e-39   -38.942   -38.922     0.021     28.61
 K             3.173e-03
    K+              3.122e-03   2.214e-03    -2.506    -2.655    -0.149      9.35
    KSO4-           4.986e-05   4.061e-05    -4.302    -4.391    -0.089     14.03
@@ -453,13 +453,13 @@ Na            1.456e-01
    Na+             1.427e-01   1.065e-01    -0.846    -0.973    -0.127     -0.92
    NaSO4-          2.801e-03   2.089e-03    -2.553    -2.680    -0.127     -0.72
    NaHCO3          1.640e-04   1.804e-04    -3.785    -3.744     0.041     31.73
-O(0)          5.492e-15
-   O2              2.746e-15   2.880e-15   -14.561   -14.541     0.021     30.40
+O(0)          5.481e-15
+   O2              2.740e-15   2.874e-15   -14.562   -14.541     0.021     30.40
 S(-2)         0.000e+00
-   HS-             0.000e+00   0.000e+00  -119.522  -119.674    -0.152     21.00
-   H2S             0.000e+00   0.000e+00  -120.080  -120.059     0.021     36.27
-   S-2             0.000e+00   0.000e+00  -124.735  -125.266    -0.531     (0)  
-   (H2S)2          0.000e+00   0.000e+00  -241.417  -241.396     0.021     30.09
+   HS-             0.000e+00   0.000e+00  -119.520  -119.672    -0.152     21.00
+   H2S             0.000e+00   0.000e+00  -120.078  -120.057     0.021     36.27
+   S-2             0.000e+00   0.000e+00  -124.733  -125.264    -0.531     (0)  
+   (H2S)2          0.000e+00   0.000e+00  -241.413  -241.393     0.021     30.09
 S(6)          8.777e-03
    SO4-2           4.174e-03   1.206e-03    -2.379    -2.919    -0.539     28.42
    NaSO4-          2.801e-03   2.089e-03    -2.553    -2.680    -0.127     -0.72
@@ -482,7 +482,7 @@ Si            2.215e-05
   Aragonite        -0.27     -8.60   -8.34  CaCO3
   Arcanite         -6.35     -8.23   -1.88  K2SO4
   Calcite          -0.12     -8.60   -8.48  CaCO3
-  CH4(g)         -119.57   -122.38   -2.80  CH4
+  CH4(g)         -119.57   -122.37   -2.80  CH4
   Chalcedony       -1.08     -4.63   -3.55  SiO2
   Chrysotile       -4.40     27.80   32.20  Mg3Si2O5(OH)4
   CO2(g)           -2.21     -3.68   -1.47  CO2
@@ -562,7 +562,7 @@ Dolomite          0.00   -17.08    -17.08    1.000e+01   1.001e+01   7.786e-03
 ----------------------------Description of solution----------------------------
 
                                        pH  =   7.047      Charge balance
-                                       pe  =  10.927      Adjusted to redox equilibrium
+                                       pe  =  10.928      Adjusted to redox equilibrium
       Specific Conductance (µS/cm,  25°C)  = 18478
                           Density (g/cm³)  =   1.00533
                                Volume (L)  =   1.00583
@@ -588,7 +588,7 @@ Dolomite          0.00   -17.08    -17.08    1.000e+01   1.001e+01   7.786e-03
    H+              1.127e-07   8.972e-08    -6.948    -7.047    -0.099      0.00
    H2O             5.551e+01   9.941e-01     1.744    -0.003     0.000     18.07
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -122.863  -122.843     0.021     35.46
+   CH4             0.000e+00   0.000e+00  -122.866  -122.845     0.021     35.46
 C(4)          3.016e-03
    HCO3-           2.394e-03   1.781e-03    -2.621    -2.749    -0.128     25.15
    CO2             3.502e-04   3.614e-04    -3.456    -3.442     0.014     34.43
@@ -610,8 +610,8 @@ Ca            1.196e-02
 Cl            1.697e-01
    Cl-             1.697e-01   1.210e-01    -0.770    -0.917    -0.147     18.47
    HCl             3.053e-09   3.740e-09    -8.515    -8.427     0.088     (0)  
-H(0)          1.518e-39
-   H2              7.590e-40   7.961e-40   -39.120   -39.099     0.021     28.61
+H(0)          1.516e-39
+   H2              7.579e-40   7.949e-40   -39.120   -39.100     0.021     28.61
 K             3.173e-03
    K+              3.120e-03   2.213e-03    -2.506    -2.655    -0.149      9.35
    KSO4-           5.122e-05   4.172e-05    -4.291    -4.380    -0.089     14.03
@@ -627,13 +627,13 @@ Na            1.456e-01
    Na+             1.426e-01   1.064e-01    -0.846    -0.973    -0.127     -0.92
    NaSO4-          2.878e-03   2.146e-03    -2.541    -2.668    -0.127     -0.71
    NaHCO3          1.500e-04   1.650e-04    -3.824    -3.782     0.041     31.73
-O(0)          1.239e-14
-   O2              6.197e-15   6.500e-15   -14.208   -14.187     0.021     30.40
+O(0)          1.243e-14
+   O2              6.216e-15   6.519e-15   -14.207   -14.186     0.021     30.40
 S(-2)         0.000e+00
-   HS-             0.000e+00   0.000e+00  -119.937  -120.090    -0.152     21.00
-   H2S             0.000e+00   0.000e+00  -120.216  -120.195     0.021     36.27
-   S-2             0.000e+00   0.000e+00  -125.429  -125.961    -0.531     (0)  
-   (H2S)2          0.000e+00   0.000e+00  -241.689  -241.669     0.021     30.09
+   HS-             0.000e+00   0.000e+00  -119.940  -120.092    -0.152     21.00
+   H2S             0.000e+00   0.000e+00  -120.218  -120.198     0.021     36.27
+   S-2             0.000e+00   0.000e+00  -125.432  -125.963    -0.531     (0)  
+   (H2S)2          0.000e+00   0.000e+00  -241.694  -241.674     0.021     30.09
 S(6)          8.777e-03
    SO4-2           4.293e-03   1.239e-03    -2.367    -2.907    -0.540     28.43
    NaSO4-          2.878e-03   2.146e-03    -2.541    -2.668    -0.127     -0.71
@@ -656,7 +656,7 @@ Si            2.215e-05
   Aragonite        -0.14     -8.48   -8.34  CaCO3
   Arcanite         -6.34     -8.22   -1.88  K2SO4
   Calcite           0.00     -8.48   -8.48  CaCO3
-  CH4(g)         -120.04   -122.84   -2.80  CH4
+  CH4(g)         -120.04   -122.85   -2.80  CH4
   Chalcedony       -1.08     -4.63   -3.55  SiO2
   Chrysotile       -6.91     25.29   32.20  Mg3Si2O5(OH)4
   CO2(g)           -1.97     -3.44   -1.47  CO2
@@ -760,7 +760,7 @@ Calcite           0.00    -8.48     -8.48    1.000e+01   1.000e+01  -4.587e-05
    H+              4.632e-08   3.688e-08    -7.334    -7.433    -0.099      0.00
    H2O             5.551e+01   9.941e-01     1.744    -0.003     0.000     18.07
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -123.203  -123.182     0.021     35.46
+   CH4             0.000e+00   0.000e+00  -123.204  -123.183     0.021     35.46
 C(4)          3.221e-03
    HCO3-           2.685e-03   1.998e-03    -2.571    -2.699    -0.128     25.15
    NaHCO3          1.684e-04   1.852e-04    -3.774    -3.732     0.041     31.73
@@ -782,8 +782,8 @@ Ca            4.380e-03
 Cl            1.697e-01
    Cl-             1.697e-01   1.210e-01    -0.770    -0.917    -0.147     18.47
    HCl             1.255e-09   1.538e-09    -8.901    -8.813     0.088     (0)  
-H(0)          1.515e-39
-   H2              7.577e-40   7.946e-40   -39.121   -39.100     0.021     28.61
+H(0)          1.514e-39
+   H2              7.572e-40   7.942e-40   -39.121   -39.100     0.021     28.61
 K             3.173e-03
    K+              3.122e-03   2.214e-03    -2.506    -2.655    -0.149      9.35
    KSO4-           4.984e-05   4.060e-05    -4.302    -4.392    -0.089     14.03
@@ -799,13 +799,13 @@ Na            1.456e-01
    Na+             1.427e-01   1.064e-01    -0.846    -0.973    -0.127     -0.92
    NaSO4-          2.800e-03   2.088e-03    -2.553    -2.680    -0.127     -0.72
    NaHCO3          1.684e-04   1.852e-04    -3.774    -3.732     0.041     31.73
-O(0)          1.244e-14
-   O2              6.221e-15   6.524e-15   -14.206   -14.185     0.021     30.40
+O(0)          1.246e-14
+   O2              6.228e-15   6.532e-15   -14.206   -14.185     0.021     30.40
 S(-2)         0.000e+00
-   HS-             0.000e+00   0.000e+00  -120.339  -120.491    -0.152     21.00
-   H2S             0.000e+00   0.000e+00  -121.003  -120.983     0.021     36.27
-   S-2             0.000e+00   0.000e+00  -125.445  -125.976    -0.531     (0)  
-   (H2S)2          0.000e+00   0.000e+00  -243.264  -243.243     0.021     30.09
+   HS-             0.000e+00   0.000e+00  -120.340  -120.492    -0.152     21.00
+   H2S             0.000e+00   0.000e+00  -121.004  -120.984     0.021     36.27
+   S-2             0.000e+00   0.000e+00  -125.446  -125.977    -0.531     (0)  
+   (H2S)2          0.000e+00   0.000e+00  -243.266  -243.245     0.021     30.09
 S(6)          8.777e-03
    SO4-2           4.174e-03   1.205e-03    -2.379    -2.919    -0.539     28.43
    NaSO4-          2.800e-03   2.088e-03    -2.553    -2.680    -0.127     -0.72
@@ -837,17 +837,17 @@ Si            2.215e-05
   Gypsum           -1.23     -5.81   -4.58  CaSO4:2H2O
   H2(g)           -36.00    -39.10   -3.10  H2
   H2O(g)           -1.51     -0.00    1.50  H2O
-  H2S(g)         -119.99   -127.92   -7.94  H2S
+  H2S(g)         -119.99   -127.93   -7.94  H2S
   Halite           -3.46     -1.89    1.57  NaCl
   Hexahydrite      -3.66     -5.23   -1.57  MgSO4:6H2O
   Kieserite        -4.06     -5.22   -1.16  MgSO4:H2O
   Mirabilite       -3.65     -4.89   -1.24  Na2SO4:10H2O
-  O2(g)           -11.29    -14.19   -2.89  O2
+  O2(g)           -11.29    -14.18   -2.89  O2
   Quartz           -0.65     -4.63   -3.98  SiO2
   Sepiolite        -4.53     11.23   15.76  Mg2Si3O7.5OH:3H2O
   Sepiolite(d)     -7.43     11.23   18.66  Mg2Si3O7.5OH:3H2O
   SiO2(a)          -1.92     -4.63   -2.71  SiO2
-  Sulfur          -89.91    -85.03    4.88  S
+  Sulfur          -89.92    -85.03    4.88  S
   Sylvite          -4.47     -3.57    0.90  KCl
   Talc             -2.22     19.18   21.40  Mg3Si4O10(OH)2
   Thenardite       -4.56     -4.86   -0.30  Na2SO4

From 301276613dd66ac3d604656ae135d9087e98ad69 Mon Sep 17 00:00:00 2001
From: Darth Vader <darth@empire.com>
Date: Tue, 22 Oct 2024 01:04:23 +0000
Subject: [PATCH 225/384] Squashed 'phreeqcpp/' changes from 8c0d001..455b49c

455b49c Tony's tweak to transport, updated RELEASE.TXT
7233c29 fixed viscos_0 as new datum in solution class.
9f438c1 Tony's changes for viscosity and heat in transport. ex13_impl failed in Release.

git-subtree-dir: phreeqcpp
git-subtree-split: 455b49c2a7e20aef296e2cbd08348391c1e8d9e5
---
 Solution.cxx        |  18 +++-
 Solution.h          |   3 +
 global_structures.h |  17 +--
 kinetics.cpp        |   3 +-
 mainsubs.cpp        |   2 +
 step.cpp            |   2 +
 transport.cpp       | 252 +++++++++++++++++++++-----------------------
 7 files changed, 158 insertions(+), 139 deletions(-)

diff --git a/Solution.cxx b/Solution.cxx
index 9bf4a56e..231db416 100644
--- a/Solution.cxx
+++ b/Solution.cxx
@@ -48,6 +48,7 @@ cxxSolution::cxxSolution(PHRQ_io * io)
 	this->cb = 0.0;
 	this->density = 1.0;
 	this->viscosity = 1.0;
+	this->viscos_0 = 1.0;
 	this->mass_water = 1.0;
 	this->soln_vol = 1.0;
 	this->total_alkalinity = 0.0;
@@ -82,6 +83,7 @@ cxxSolution::operator =(const cxxSolution &rhs)
 		this->total_o                    = rhs.total_o;
 		this->density                    = rhs.density;
 		this->viscosity                  = rhs.viscosity;
+		this->viscos_0                   = rhs.viscos_0;
 		this->cb                         = rhs.cb;
 		this->mass_water                 = rhs.mass_water;
 		this->soln_vol                   = rhs.soln_vol;
@@ -274,6 +276,8 @@ cxxSolution::dump_raw(std::ostream & s_oss, unsigned int indent, int *n_out) con
 	// new identifier
 	s_oss << indent1;
 	s_oss << "-viscosity                 " << this->viscosity << "\n";
+	s_oss << indent1;
+	s_oss << "-viscos_0                  " << this->viscos_0 << "\n";
 
 	// soln_total conc structures
 	s_oss << indent1;
@@ -1086,6 +1090,16 @@ cxxSolution::read_raw(CParser & parser, bool check)
 			}
 			opt_save = CParser::OPT_DEFAULT;
 			break;
+		case 29:				// viscos_0
+			if (!(parser.get_iss() >> this->viscos_0))
+			{
+				this->viscos_0 = 1.0;
+				parser.incr_input_error();
+				parser.error_msg("Expected numeric value for viscos_0.",
+					PHRQ_io::OT_CONTINUE);
+			}
+			opt_save = CParser::OPT_DEFAULT;
+			break;
 		}
 		if (opt == CParser::OPT_EOF || opt == CParser::OPT_KEYWORD)
 			break;
@@ -1415,6 +1429,7 @@ cxxSolution::add(const cxxSolution & addee, LDBLE extensive)
 	this->cb += addee.cb * extensive;
 	this->density = f1 * this->density + f2 * addee.density;
 	this->viscosity = f1 * this->viscosity + f2 * addee.viscosity;
+	this->viscos_0 = f1 * this->viscos_0 + f2 * addee.viscos_0;
 	this->patm = f1 * this->patm + f2 * addee.patm;
 	// this->potV = f1 * this->potV + f2 * addee.potV; // appt
 	this->mass_water += addee.mass_water * extensive;
@@ -1773,6 +1788,7 @@ const std::vector< std::string >::value_type temp_vopts[] = {
 	std::vector< std::string >::value_type("log_gamma_map"), 	                    // 25
 	std::vector< std::string >::value_type("potential"), 	                        // 26
 	std::vector< std::string >::value_type("log_molalities_map"),                   // 27
-	std::vector< std::string >::value_type("viscosity")                             // 28
+	std::vector< std::string >::value_type("viscosity"),                            // 28
+	std::vector< std::string >::value_type("viscos_0")                              // 29
 };									   
 const std::vector< std::string > cxxSolution::vopts(temp_vopts, temp_vopts + sizeof temp_vopts / sizeof temp_vopts[0]);	
diff --git a/Solution.h b/Solution.h
index c4326a8a..3e16e289 100644
--- a/Solution.h
+++ b/Solution.h
@@ -51,6 +51,8 @@ class cxxSolution:public cxxNumKeyword
 	void Set_density(LDBLE l_density)                   {this->density = l_density;}
 	LDBLE Get_viscosity() const                         { return this->viscosity; }
 	void Set_viscosity(LDBLE l_viscos)                  { this->viscosity = l_viscos; }
+	LDBLE Get_viscos_0() const                          { return this->viscos_0; }
+	void Set_viscos_0(LDBLE l_viscos_0)                 { this->viscos_0 = l_viscos_0; }
 	LDBLE Get_mass_water() const                        {return this->mass_water;}
 	void Set_mass_water(LDBLE l_mass_water)             {this->mass_water = l_mass_water;}
 	LDBLE Get_total_alkalinity() const                  {return this->total_alkalinity;}
@@ -134,6 +136,7 @@ class cxxSolution:public cxxNumKeyword
 	LDBLE mass_water;
 	LDBLE density;
 	LDBLE viscosity;
+	LDBLE viscos_0;
 	LDBLE soln_vol;
 	LDBLE total_alkalinity;
 	cxxNameDouble totals;
diff --git a/global_structures.h b/global_structures.h
index 69a7748f..3e7cc701 100644
--- a/global_structures.h
+++ b/global_structures.h
@@ -109,7 +109,7 @@
 #define TRANSPORT		 8
 #define PHAST		     9
 
-/* constants in mass balance */
+/* constraints in mass balance */
 #define EITHER 0
 #define DISSOLVE 1
 #define PRECIPITATE -1
@@ -1486,7 +1486,9 @@ public:
 		c = 0;
 		// charge number
 		z = 0;
-		// temperature corrected free water diffusion coefficient, m2/s
+		// free water diffusion coefficient, m2/s
+		Dw = 0;
+		// temperature and viscosity corrected free water diffusion coefficient, m2/s
 		Dwt = 0;
 		// temperature factor for Dw
 		dw_t = 0;
@@ -1503,6 +1505,7 @@ public:
 	LDBLE lg;
 	LDBLE c;
 	LDBLE z;
+	LDBLE Dw;
 	LDBLE Dwt;
 	LDBLE dw_t;
 	LDBLE dw_a_v_dif;
@@ -1521,17 +1524,17 @@ public:
 		count_exch_spec = 0;
 		// total moles of X-, max X- in transport step in sol_D[1], tk
 		exch_total = 0, x_max = 0, tk_x = 0;
-		// (tk_x * viscos_0_25) / (298 * viscos_0) 
-		viscos_f0 = 0;
-		// (viscos_0) / (298 * viscos) 
-		viscos_f = 0;
+		// viscos_0 at I = 0
+		viscos_0 = 0;
+		// viscosity of solution
+		viscos = 0;
 		spec = NULL;
 		spec_size = 0;
 	}
 	int count_spec;
 	int count_exch_spec;
 	LDBLE exch_total, x_max, tk_x;
-	LDBLE viscos_f0, viscos_f;
+	LDBLE viscos_0, viscos;
 	class spec* spec;
 	int spec_size;
 };
diff --git a/kinetics.cpp b/kinetics.cpp
index d1158e2f..2f6f6592 100644
--- a/kinetics.cpp
+++ b/kinetics.cpp
@@ -1581,7 +1581,8 @@ set_and_run(int i, int use_mix, int use_kinetics, int nsaver,
 	sum_species();
 	viscos = viscosity(NULL);
 	use.Get_solution_ptr()->Set_viscosity(viscos);
-	if (use.Get_surface_ptr() != NULL && dl_type_x != cxxSurface::NO_DL)
+	use.Get_solution_ptr()->Set_viscos_0(viscos_0);
+	if (use.Get_surface_ptr() != NULL && dl_type_x != cxxSurface::NO_DL && use.Get_surface_ptr()->Get_calc_viscosity())
 		use.Get_surface_ptr()->Set_DDL_viscosity(viscosity(use.Get_surface_ptr()));
 	return (converge);
 }
diff --git a/mainsubs.cpp b/mainsubs.cpp
index 64d65549..27cb9ad2 100644
--- a/mainsubs.cpp
+++ b/mainsubs.cpp
@@ -438,6 +438,7 @@ initial_solutions(int print)
 			sum_species();
 			viscos = viscosity(NULL);
 			use.Get_solution_ptr()->Set_viscosity(viscos);
+			use.Get_solution_ptr()->Set_viscos_0(viscos_0);
 			if (use.Get_surface_ptr() != NULL && dl_type_x != cxxSurface::NO_DL)
 				use.Get_surface_ptr()->Set_DDL_viscosity(viscosity(use.Get_surface_ptr()));
 			add_isotopes(solution_ref);
@@ -1267,6 +1268,7 @@ xsolution_save(int n_user)
 	// the subroutine is called at the start of a new simulation, and the following 2 go wrong since s_x is not updated 
 	temp_solution.Set_density(density_x);
 	temp_solution.Set_viscosity(viscos);
+	temp_solution.Set_viscos_0(viscos_0);
 	temp_solution.Set_total_h(total_h_x);
 	temp_solution.Set_total_o(total_o_x);
 	temp_solution.Set_cb(cb_x);	/* cb_x does not include surface charge after sum_species */
diff --git a/step.cpp b/step.cpp
index 7d3dc148..131aec3a 100644
--- a/step.cpp
+++ b/step.cpp
@@ -328,6 +328,7 @@ xsolution_zero(void)
 	mu_x = 0.0;
 	ah2o_x = 0.0;
 	viscos = 0.0;
+	viscos_0 = 0.0;
 	density_x = 0.0;
 	total_h_x = 0.0;
 	total_o_x = 0.0;
@@ -381,6 +382,7 @@ add_solution(cxxSolution *solution_ptr, LDBLE extensive, LDBLE intensive)
 	mu_x += solution_ptr->Get_mu() * intensive;
 	ah2o_x += solution_ptr->Get_ah2o() * intensive;
 	viscos += solution_ptr->Get_viscosity() * intensive;
+	viscos_0 += solution_ptr->Get_viscos_0() * intensive;
 	density_x += solution_ptr->Get_density() * intensive;
 
 	total_h_x += solution_ptr->Get_total_h() * extensive;
diff --git a/transport.cpp b/transport.cpp
index 4f84778c..7bde99d4 100644
--- a/transport.cpp
+++ b/transport.cpp
@@ -52,6 +52,7 @@ struct MOLES_ADDED /* total moles added to balance negative conc's */
 } *moles_added;
 int count_moles_added;
 
+#if !defined(NPP)
 #if defined(_MSC_VER) && (_MSC_VER <= 1400) // VS2005
 #  define nullptr NULL
 #endif
@@ -61,7 +62,7 @@ int count_moles_added;
 #    define nullptr NULL
 #  endif
 #endif
-
+#endif
 #if defined(PHREEQCI_GUI)
 #ifdef _DEBUG
 #define new DEBUG_NEW
@@ -125,8 +126,8 @@ transport(void)
 			sol_D[i].count_exch_spec = 0;
 			sol_D[i].exch_total = 0;
 			sol_D[i].x_max = 0;
-			sol_D[i].viscos_f0 = 1.0;
-			sol_D[i].viscos_f = 1.0;
+			sol_D[i].viscos_0 = viscos_0_25;
+			sol_D[i].viscos = viscos_0_25;
 			sol_D[i].tk_x = 298.15;
 			sol_D[i].spec = NULL;
 			sol_D[i].spec_size = 0;
@@ -1544,13 +1545,13 @@ init_heat_mix(int l_nmix)
 	/*
 	* Check for need to model thermal diffusion...
 	*/
-	if (heat_diffc <= diffc && !implicit)
+	if (heat_diffc <= diffc && !multi_Dflag)
 		return (0);
 	if (count_cells < 2)
 		return (0);
 
 	l_heat_nmix = 0;
-	if (implicit)
+	if (multi_Dflag)
 		l_diffc = heat_diffc;
 	else
 		l_diffc = heat_diffc - diffc_tr;
@@ -1653,24 +1654,21 @@ init_heat_mix(int l_nmix)
 	{
 		if (implicit)
 		{
-			LDBLE viscos_f;
-			l_heat_nmix = l_nmix;
 			for (i = 1; i <= count_cells + 1; i++)
 			{
-				heat_mix_array[i - 1] = heat_mix_array[i] / l_heat_nmix;	/* for implicit, m[i] has mixf with higher cell */
-				if (print_viscosity)
-				{
-					viscos_f = sol_D[i - 1].viscos_f * exp(heat_diffc / sol_D[i - 1].tk_x - heat_diffc / 298.15);
-					viscos_f += sol_D[i].viscos_f * exp(heat_diffc / sol_D[i].tk_x - heat_diffc / 298.15);
-					heat_mix_array[i - 1] *= (viscos_f / 2);
-				}
+				heat_mix_array[i - 1] = heat_mix_array[i] / l_nmix;	/* for implicit, m[i] has mixf with higher cell */
+				//heat_mix_array[i - 1] *= viscos_0_25 / ((sol_D[i - 1].viscos_0 + sol_D[i].viscos_0) / 2); // 10/14/24: done in diffuse implicit
 			}
 		}
 		else
 		{
 			l_heat_nmix = 1 + (int)floor(3.0 * maxmix);
 			for (i = 1; i <= count_cells + 1; i++)
+			{
 				heat_mix_array[i] /= l_heat_nmix;
+				if (multi_Dflag && nmix >= 2) // apptxx
+					heat_mix_array[i] /= l_nmix;
+			}
 		}
 	}
 
@@ -1683,6 +1681,7 @@ heat_mix(int l_heat_nmix)
 /* ---------------------------------------------------------------------- */
 {
 	int i, j;
+	LDBLE viscos_f = 1, viscos_f1 = 1;
 
 	for (i = 1; i <= count_cells; i++)
 		temp1[i] = Utilities::Rxn_find(Rxn_solution_map, i)->Get_tc();
@@ -1693,9 +1692,16 @@ heat_mix(int l_heat_nmix)
 	for (i = 1; i <= l_heat_nmix; i++)
 	{
 		for (j = 1; j <= count_cells; j++)
+		{
+			if (multi_Dflag)
+			{
+				viscos_f = viscos_0_25 / sol_D[j].viscos_0;
+				viscos_f1 = viscos_0_25 / sol_D[j + 1].viscos_0;
+			}
 			temp2[j] =
-			heat_mix_array[j] * temp1[j - 1] + heat_mix_array[j + 1] * temp1[j + 1] + 
-				(1 - heat_mix_array[j] - heat_mix_array[j + 1]) * temp1[j];
+				heat_mix_array[j] * viscos_f * temp1[j - 1] + heat_mix_array[j + 1] * viscos_f1 * temp1[j + 1] +
+				(1 - heat_mix_array[j] * viscos_f - heat_mix_array[j + 1] * viscos_f1) * temp1[j];
+		}
 		for (j = 1; j <= count_cells; j++)
 			temp1[j] = temp2[j];
 	}
@@ -1835,9 +1841,9 @@ fill_spec(int l_cell_no, int ref_cell)
 	const char * name;
 	class species *s_ptr, *s_ptr2;
 	class master *master_ptr;
-	LDBLE dum, dum2;
+	LDBLE dum, dum2, l_tk_x;
 	LDBLE lm;
-	LDBLE por, por_il, viscos_f0, viscos_f, viscos_il_f0, viscos_il_f, viscos;
+	LDBLE por, por_il, viscos_f0, viscos_f, viscos_il_f0, viscos, viscos0;
 	bool x_max_done = false;
 	std::set <std::string> loc_spec_names;
 
@@ -1874,6 +1880,7 @@ fill_spec(int l_cell_no, int ref_cell)
 		sol_D[l_cell_no].spec[i].lg = -0.04;
 		sol_D[l_cell_no].spec[i].c = 0.0;
 		sol_D[l_cell_no].spec[i].z = 0.0;
+		sol_D[l_cell_no].spec[i].Dw = 0.0;
 		sol_D[l_cell_no].spec[i].Dwt = 0.0;
 		sol_D[l_cell_no].spec[i].dw_t = 0.0;
 		sol_D[l_cell_no].spec[i].dw_a_v_dif = 0.0;
@@ -1881,9 +1888,9 @@ fill_spec(int l_cell_no, int ref_cell)
 		sol_D[l_cell_no].count_exch_spec = sol_D[l_cell_no].count_spec = 0;
 	}
 
-	sol_D[l_cell_no].tk_x = tk_x;
+	sol_D[l_cell_no].tk_x = l_tk_x = Utilities::Rxn_find(Rxn_solution_map, l_cell_no)->Get_tc() + 273.15;
 
-	viscos_f0 = viscos_il_f0 = viscos_f = viscos_il_f = 1.0;
+	viscos_f0 = viscos_il_f0 = viscos_f = 1.0;
 	if (l_cell_no == 0)
 	{
 		por = cell_data[1].por;
@@ -1903,26 +1910,23 @@ fill_spec(int l_cell_no, int ref_cell)
 		por = viscos_f0 = viscos_f = 0.0;
 
 	if (por_il < interlayer_Dpor_lim)
-		por_il = viscos_il_f0 = viscos_il_f = 0.0;
+		por_il = viscos_il_f0 = 0.0;
 	/*
-	* correct diffusion coefficient for temperature and viscosity, D_T = D_298 * viscos_298 / viscos
-	*   modify viscosity effect: Dw(TK) = Dw(298.15) * exp(dw_t / TK - dw_t / 298.15), SC data from Robinson and Stokes, 1959
+	* correct diffusion coefficient for temperature Dw(TK) = Dw(298.15) * exp(dw_t / TK - dw_t / 298.15), SC data from Robinson and Stokes, 1959
+	*   and viscosity, D_T = D_298 * viscos_0_298 / viscos_0_tk
 	*/
-	if (print_viscosity)
-		viscos = Utilities::Rxn_find(Rxn_solution_map, l_cell_no)->Get_viscosity();
-	else
-		viscos = viscos_0;
+	sol_D[l_cell_no].viscos   = viscos   = Utilities::Rxn_find(Rxn_solution_map, l_cell_no)->Get_viscosity();
+	sol_D[l_cell_no].viscos_0 = viscos0 = Utilities::Rxn_find(Rxn_solution_map, l_cell_no)->Get_viscos_0();
+	if (!sol_D[l_cell_no].viscos_0)
+		sol_D[l_cell_no].viscos_0 = viscos0 = viscos;
 	/*
 	* put temperature factor in por_factor which corrects for porous medium...
 	*/
-	dum = viscos_0_25 / viscos_0;
-	dum2 = viscos_0 / viscos;
+	dum = viscos_0_25 / viscos0;
+	dum2 = viscos0 / viscos;
 	viscos_f0 *= dum;
 	viscos_il_f0 *= dum;
-	sol_D[l_cell_no].viscos_f0 = dum;
 	viscos_f *= dum2;
-	viscos_il_f *= dum2;
-	sol_D[l_cell_no].viscos_f = dum2;
 
 	count_spec = count_exch_spec = 0;
 	/*
@@ -1945,14 +1949,8 @@ fill_spec(int l_cell_no, int ref_cell)
 		if (s_ptr->type > HPLUS && 
 			!(s_ptr->type == EX && interlayer_Dflag))
 			continue;
-		//if (s_ptr->type == EX && !interlayer_Dflag)
-		//	continue;
-		//if (s_ptr->type == SURF)
-		//	continue;
 		if (i > 0 && strcmp(s_ptr->name, species_list[(size_t)i - 1].s->name) == 0)
 			continue;
-		//if (s_ptr == s_h2o)
-		//	continue;
 
 		if (s_ptr->type == EX)
 		{
@@ -2011,17 +2009,19 @@ fill_spec(int l_cell_no, int ref_cell)
 				//string_hsave(s_ptr2->name);
 				sol_D[l_cell_no].spec[count_spec].z = s_ptr2->z;
 				if (s_ptr2->dw == 0)
-					sol_D[l_cell_no].spec[count_spec].Dwt = default_Dw * viscos_il_f;
+				{
+					sol_D[l_cell_no].spec[count_spec].Dw = default_Dw;
+					sol_D[l_cell_no].spec[count_spec].Dwt = default_Dw * viscos_il_f0;
+				}
 				else
 				{
+					sol_D[l_cell_no].spec[count_spec].Dw = s_ptr2->dw;
+					sol_D[l_cell_no].spec[count_spec].Dwt = s_ptr2->dw * viscos_il_f0;
 					if (s_ptr2->dw_t)
 					{
-						sol_D[l_cell_no].spec[count_spec].Dwt = s_ptr2->dw *
-							exp(s_ptr2->dw_t / 298.15 - s_ptr2->dw_t / tk_x) * viscos_il_f;
+						sol_D[l_cell_no].spec[count_spec].Dwt *= exp(s_ptr2->dw_t / l_tk_x - s_ptr2->dw_t / 298.15);
 						sol_D[l_cell_no].spec[count_spec].dw_t = s_ptr2->dw_t;
 					}
-					else
-						sol_D[l_cell_no].spec[count_spec].Dwt = s_ptr2->dw * viscos_il_f;
 				}
 				if (s_ptr2->dw_a_v_dif)
 					sol_D[l_cell_no].spec[count_spec].dw_a_v_dif = s_ptr2->dw_a_v_dif;
@@ -2114,22 +2114,25 @@ fill_spec(int l_cell_no, int ref_cell)
 			sol_D[l_cell_no].spec[count_spec].lg = s_ptr->lg;
 			sol_D[l_cell_no].spec[count_spec].z = s_ptr->z;
 			if (s_ptr->dw == 0)
-				sol_D[l_cell_no].spec[count_spec].Dwt = default_Dw;
+			{
+				sol_D[l_cell_no].spec[count_spec].Dw = default_Dw;
+				sol_D[l_cell_no].spec[count_spec].Dwt = default_Dw * viscos_f0;
+			}
 			else
 			{
+				sol_D[l_cell_no].spec[count_spec].Dw = s_ptr->dw;
+				sol_D[l_cell_no].spec[count_spec].Dwt = s_ptr->dw * viscos_f0;
 				if (s_ptr->dw_t)
 				{
-					sol_D[l_cell_no].spec[count_spec].Dwt = s_ptr->dw *
-						exp(s_ptr->dw_t / tk_x - s_ptr->dw_t / 298.15);
+
+					sol_D[l_cell_no].spec[count_spec].Dwt *= exp(s_ptr->dw_t / l_tk_x - s_ptr->dw_t / 298.15);
 					sol_D[l_cell_no].spec[count_spec].dw_t = s_ptr->dw_t;
 				}
-				else
-					sol_D[l_cell_no].spec[count_spec].Dwt = s_ptr->dw;
 			}
 			if (s_ptr->dw_a_v_dif)
 			{
 				sol_D[l_cell_no].spec[count_spec].dw_a_v_dif = s_ptr->dw_a_v_dif;
-				sol_D[l_cell_no].spec[count_spec].Dwt *= pow(viscos_0 / viscos, s_ptr->dw_a_v_dif);
+				sol_D[l_cell_no].spec[count_spec].Dwt *= pow(viscos0 / viscos, s_ptr->dw_a_v_dif);
 			}
 			else
 				sol_D[l_cell_no].spec[count_spec].dw_a_v_dif = 0.0;
@@ -2465,8 +2468,8 @@ diffuse_implicit(LDBLE DDt, int stagnant)
 		// boundary cells ...
 		if (heat_nmix && cp == comp - 1)
 		{
-			mfr = mixf[0][cp] = heat_mix_array[0];
-			mfr1 = mixf[1][cp] = heat_mix_array[1];
+			mfr = mixf[0][cp] = heat_mix_array[0] * viscos_0_25 / sol_D[1].viscos_0;
+			mfr1 = mixf[1][cp] = heat_mix_array[1] * viscos_0_25 / ((sol_D[1].viscos_0 + sol_D[2].viscos_0) / 2);
 		}
 		else
 		{
@@ -2533,8 +2536,8 @@ diffuse_implicit(LDBLE DDt, int stagnant)
 		}
 		if (heat_nmix && cp == comp - 1)
 		{
-			mfr = mixf[c_1][cp] = heat_mix_array[c_1];
-			mfr1 = mixf[count_cells][cp] = heat_mix_array[count_cells];
+			mfr = mixf[c_1][cp] = heat_mix_array[c_1] * viscos_0_25 / ((sol_D[c_1].viscos_0 + sol_D[c].viscos_0) / 2);
+			mfr1 = mixf[count_cells][cp] = heat_mix_array[count_cells] * viscos_0_25 / sol_D[c].viscos_0;
 		}
 		else
 		{
@@ -2607,8 +2610,8 @@ diffuse_implicit(LDBLE DDt, int stagnant)
 		{
 			if (heat_nmix && cp == comp - 1)
 			{
-				mfr = mixf[i - 1][cp] = heat_mix_array[i - 1];
-				mfr1 = mixf[i][cp] = heat_mix_array[i];
+				mfr = mixf[i - 1][cp] = heat_mix_array[i - 1] * viscos_0_25 / ((sol_D[i - 1].viscos_0 + sol_D[i].viscos_0) / 2);
+				mfr1 = mixf[i][cp] = heat_mix_array[i] * viscos_0_25 / ((sol_D[i].viscos_0 + sol_D[i + 1].viscos_0) / 2);
 			}
 			else
 			{
@@ -3952,21 +3955,26 @@ find_J(int icell, int jcell, LDBLE mixf, LDBLE DDt, int stagnant)
 	{
 		if (s_ptr1->Get_dl_type() != cxxSurface::NO_DL)
 		{
-			if (s_ptr1->Get_calc_viscosity())
-			{
-				viscosity(s_ptr1);
-				ct[icell].visc1 = s_ptr1->Get_DDL_viscosity();
-			}
-			else
-			ct[icell].visc1 = s_ptr1->Get_DDL_viscosity() * Utilities::Rxn_find(Rxn_solution_map, icell)->Get_viscosity();
-
-			s_charge_p.assign(s_ptr1->Get_surface_charges().begin(), s_ptr1->Get_surface_charges().end());
-			s_com_p.assign(s_ptr1->Get_surface_comps().begin(), s_ptr1->Get_surface_comps().end());
-
 			if (s_ptr1->Get_only_counter_ions())
 				only_counter = TRUE;
 
+			if (print_viscosity)
+			{
+				if (s_ptr1->Get_calc_viscosity())
+				{
+					viscosity(s_ptr1); // calculate DDL_viscosity()
+					ct[icell].visc1 = viscos_0 / s_ptr1->Get_DDL_viscosity(); // ratio for visc1^a_v_dif
+				}
+				else
+				{
+					viscos_0 = Utilities::Rxn_find(Rxn_solution_map, icell)->Get_viscos_0();
+					ct[icell].visc1 = viscos_0 / (s_ptr1->Get_DDL_viscosity() * Utilities::Rxn_find(Rxn_solution_map, icell)->Get_viscosity());
+				}
+			}
 			/* find the immobile surface charges with DL... */
+			s_charge_p.assign(s_ptr1->Get_surface_charges().begin(), s_ptr1->Get_surface_charges().end());
+			s_com_p.assign(s_ptr1->Get_surface_comps().begin(), s_ptr1->Get_surface_comps().end());
+
 			for (i = 0; i < (int)s_charge_p.size(); i++)
 			{
 				for (i1 = 0; i1 < (int)s_com_p.size(); i1++)
@@ -3986,20 +3994,24 @@ find_J(int icell, int jcell, LDBLE mixf, LDBLE DDt, int stagnant)
 	{
 		if (s_ptr2->Get_dl_type() != cxxSurface::NO_DL)
 		{
-			if (s_ptr2->Get_calc_viscosity())
-			{
-				viscosity(s_ptr2);
-				ct[icell].visc2 = s_ptr2->Get_DDL_viscosity();
-			}
-			else
-				ct[icell].visc2 = s_ptr2->Get_DDL_viscosity() * Utilities::Rxn_find(Rxn_solution_map, jcell)->Get_viscosity();
-
-			s_charge_p.assign(s_ptr2->Get_surface_charges().begin(), s_ptr2->Get_surface_charges().end());
-			s_com_p.assign(s_ptr2->Get_surface_comps().begin(), s_ptr2->Get_surface_comps().end());
-
 			if (s_ptr2->Get_only_counter_ions())
 				only_counter = TRUE;
 
+			if (print_viscosity)
+			{
+				if (s_ptr2->Get_calc_viscosity())
+				{
+					viscosity(s_ptr2);
+					ct[icell].visc2 = viscos_0 / s_ptr2->Get_DDL_viscosity();
+				}
+				else
+				{
+					viscos_0 = Utilities::Rxn_find(Rxn_solution_map, jcell)->Get_viscos_0();
+					ct[icell].visc2 = viscos_0 / (s_ptr2->Get_DDL_viscosity() * Utilities::Rxn_find(Rxn_solution_map, jcell)->Get_viscosity());
+				}
+			}
+			s_charge_p.assign(s_ptr2->Get_surface_charges().begin(), s_ptr2->Get_surface_charges().end());
+			s_com_p.assign(s_ptr2->Get_surface_comps().begin(), s_ptr2->Get_surface_comps().end());
 			for (i = 0; i < (int)s_charge_p.size(); i++)
 			{
 				for (i1 = 0; i1 < (int)s_com_p.size(); i1++)
@@ -4014,7 +4026,6 @@ find_J(int icell, int jcell, LDBLE mixf, LDBLE DDt, int stagnant)
 			}
 		}
 	}
-	viscosity(nullptr);
 	if (!stagnant)
 	{
 		if (icell == 0)
@@ -4266,7 +4277,7 @@ find_J(int icell, int jcell, LDBLE mixf, LDBLE DDt, int stagnant)
 			if (il_calcs && sol_D[icell].spec[i].type == EX)
 			{
 				ct[icell].J_ij_il[k_il].name = sol_D[icell].spec[i].name;
-				ct[icell].v_m_il[k_il].D = sol_D[icell].spec[i].Dwt;
+				ct[icell].v_m_il[k_il].D = sol_D[icell].spec[i].Dwt; // .Dwt = dw * tk_corr * (visc_0_25/visc_0)
 				ct[icell].v_m_il[k_il].z = sol_D[icell].spec[i].z;
 				ct[icell].v_m_il[k_il].Dz = ct[icell].v_m_il[k_il].D * ct[icell].v_m_il[k_il].z;
 				dum = sol_D[icell].spec[i].c * cec12 / (2 * ct[icell].v_m_il[k_il].z);
@@ -4314,11 +4325,9 @@ find_J(int icell, int jcell, LDBLE mixf, LDBLE DDt, int stagnant)
 						{
 							g_i += it_sc->Get_z_gMCD_map()[ct[icell].v_m[k].z];
 						}
-						dum = ct[icell].visc1;
+						g_i *= sol_D[icell].spec[i].erm_ddl;
 						if (sol_D[icell].spec[i].dw_a_v_dif)
-							dum = pow(dum, sol_D[icell].spec[i].dw_a_v_dif);
-						g_i *= sol_D[icell].spec[i].erm_ddl / dum;
-						//g_i *= sol_D[icell].spec[i].erm_ddl / ct[icell].visc1;
+							g_i *= pow(ct[icell].visc1, sol_D[icell].spec[i].dw_a_v_dif); // .visc1 = viscos_0 / DDL_visc
 					}
 					if (dl_aq2)
 					{
@@ -4341,27 +4350,25 @@ find_J(int icell, int jcell, LDBLE mixf, LDBLE DDt, int stagnant)
 								}
 							}
 						}
-						dum = ct[icell].visc2;
+						g_j *= sol_D[icell].spec[i].erm_ddl;
 						if (sol_D[icell].spec[i].dw_a_v_dif)
-							dum = pow(dum, sol_D[icell].spec[i].dw_a_v_dif);
-						g_j *= sol_D[icell].spec[i].erm_ddl / dum;
-						//g_j *= sol_D[icell].spec[i].erm_ddl / ct[icell].visc2;
+							g_j *= pow(ct[icell].visc2, sol_D[icell].spec[i].dw_a_v_dif);
 					}
 				}
 
-				b_i = A1 * sol_D[icell].spec[i].Dwt;
+				b_i = A1 * sol_D[icell].spec[i].Dwt; // .Dwt = dw * tk_corr * (visc_0_25/visc_0) * (visc_0 / visc)**dw_a_v_dif
 				b_j = A2;
 				if (sol_D[icell].tk_x == sol_D[jcell].tk_x)
 					b_j *= sol_D[icell].spec[i].Dwt;
 				else
 				{
-					dum2 = sol_D[icell].spec[i].Dwt / sol_D[icell].viscos_f;
-					dum2 *= exp(sol_D[icell].spec[i].dw_t / sol_D[jcell].tk_x - sol_D[icell].spec[i].dw_t / sol_D[icell].tk_x);
-					dum2 *= sol_D[jcell].viscos_f;
-					b_j *= dum2;
+					dum2 = viscos_0_25 / sol_D[jcell].viscos_0;
+					if (sol_D[icell].spec[i].dw_t)
+						dum2 *= exp(sol_D[icell].spec[i].dw_t / sol_D[jcell].tk_x - sol_D[icell].spec[i].dw_t / 298.15);
+					if (sol_D[icell].spec[i].dw_a_v_dif)
+						dum2 *= pow(sol_D[jcell].viscos_0 / sol_D[jcell].viscos, sol_D[icell].spec[i].dw_a_v_dif);
+					b_j *= sol_D[icell].spec[i].Dw * dum2;
 				}
-				if (sol_D[icell].spec[i].dw_a_v_dif)
-					b_j *= pow(sol_D[jcell].viscos_f / sol_D[icell].viscos_f, sol_D[icell].spec[i].dw_a_v_dif);
 				calc_b_ij(icell, jcell, k, b_i, b_j, g_i, g_j, f_free_i, f_free_j, stagnant);
 
 				k++;
@@ -4440,11 +4447,9 @@ find_J(int icell, int jcell, LDBLE mixf, LDBLE DDt, int stagnant)
 								}
 							}
 						}
-						dum = ct[icell].visc1;
+						g_i *= sol_D[jcell].spec[j].erm_ddl;
 						if (sol_D[jcell].spec[j].dw_a_v_dif)
-							dum = pow(dum, sol_D[icell].spec[j].dw_a_v_dif);
-						g_i *= sol_D[jcell].spec[j].erm_ddl / dum;
-						//g_i *= sol_D[jcell].spec[j].erm_ddl / ct[icell].visc1;
+							g_i *= pow(ct[icell].visc1, sol_D[jcell].spec[j].dw_a_v_dif);
 					}
 					if (dl_aq2)
 					{
@@ -4452,12 +4457,9 @@ find_J(int icell, int jcell, LDBLE mixf, LDBLE DDt, int stagnant)
 						{
 							g_j += it_sc->Get_z_gMCD_map()[ct[icell].v_m[k].z];
 						}
-
-						dum = ct[icell].visc2;
+						g_j *= sol_D[jcell].spec[j].erm_ddl;
 						if (sol_D[jcell].spec[j].dw_a_v_dif)
-							dum = pow(dum, sol_D[jcell].spec[j].dw_a_v_dif);
-						g_j *= sol_D[jcell].spec[j].erm_ddl / dum;
-						//g_j *= sol_D[jcell].spec[j].erm_ddl / ct[icell].visc2;
+							g_j *= pow(ct[jcell].visc2, sol_D[jcell].spec[j].dw_a_v_dif);
 					}
 				}
 				b_i = A1;
@@ -4466,14 +4468,13 @@ find_J(int icell, int jcell, LDBLE mixf, LDBLE DDt, int stagnant)
 					b_i *= sol_D[jcell].spec[j].Dwt;
 				else
 				{
-					dum2 = sol_D[jcell].spec[j].Dwt / sol_D[jcell].viscos_f;
-					dum2 *= exp(sol_D[jcell].spec[j].dw_t / sol_D[icell].tk_x - sol_D[jcell].spec[j].dw_t / sol_D[jcell].tk_x);
-					dum2 *= sol_D[icell].viscos_f;
-					b_i *= dum2;
+					dum2 = viscos_0_25 / sol_D[icell].viscos_0;
+					if (sol_D[jcell].spec[j].dw_t)
+						dum2 *= exp(sol_D[jcell].spec[j].dw_t / sol_D[icell].tk_x - sol_D[jcell].spec[j].dw_t / 298.15);
+					if (sol_D[jcell].spec[j].dw_a_v_dif)
+						dum2 *= pow(sol_D[icell].viscos_0 / sol_D[icell].viscos, sol_D[jcell].spec[j].dw_a_v_dif);
+					b_i *= sol_D[jcell].spec[j].Dw * dum2;
 				}
-				if (sol_D[icell].spec[i].dw_a_v_dif)
-					b_i *= pow(sol_D[icell].viscos_f / sol_D[jcell].viscos_f, sol_D[icell].spec[i].dw_a_v_dif);
-
 				calc_b_ij(icell, jcell, k, b_i, b_j, g_i, g_j, f_free_i, f_free_j, stagnant);
 
 				k++;
@@ -4546,11 +4547,9 @@ find_J(int icell, int jcell, LDBLE mixf, LDBLE DDt, int stagnant)
 						{
 							g_i += it_sc->Get_z_gMCD_map()[ct[icell].v_m[k].z];
 						}
-						dum = ct[icell].visc1;
+						g_i *= sol_D[icell].spec[i].erm_ddl;
 						if (sol_D[icell].spec[i].dw_a_v_dif)
-							dum = pow(dum, sol_D[icell].spec[i].dw_a_v_dif);
-						g_i *= sol_D[icell].spec[i].erm_ddl / dum;
-						//g_i *= sol_D[icell].spec[i].erm_ddl / ct[icell].visc1;
+							g_i *= pow(ct[icell].visc1, sol_D[icell].spec[i].dw_a_v_dif);
 					}
 					if (dl_aq2)
 					{
@@ -4558,11 +4557,9 @@ find_J(int icell, int jcell, LDBLE mixf, LDBLE DDt, int stagnant)
 						{
 							g_j += it_sc->Get_z_gMCD_map()[ct[icell].v_m[k].z];
 						}
-						dum = ct[icell].visc2;
+						g_j *= sol_D[jcell].spec[j].erm_ddl;
 						if (sol_D[jcell].spec[j].dw_a_v_dif)
-							dum = pow(dum, sol_D[jcell].spec[j].dw_a_v_dif);
-						g_j *= sol_D[jcell].spec[j].erm_ddl / dum;
-						//g_j *= sol_D[jcell].spec[j].erm_ddl / ct[icell].visc2;
+							g_j *= pow(ct[jcell].visc2, sol_D[jcell].spec[j].dw_a_v_dif);
 					}
 				}
 				b_i = A1 * sol_D[icell].spec[i].Dwt;
@@ -6006,11 +6003,6 @@ viscosity(cxxSurface *surf_ptr)
 		return surf_ptr->Get_DDL_viscosity();
 	}
 
-	/* from Atkins, 1994. Physical Chemistry, 5th ed. */
-	//viscos =
-	//	pow((LDBLE) 10.,
-	//		-(1.37023 * (tc_x - 20) +
-	//		  0.000836 * (tc_x - 20) * (tc_x - 20)) / (109 + tc_x));
 	/* Huber et al., 2009, J. Phys. Chem. Ref. Data, Vol. 38, 101-125 */
 	LDBLE H[4] = { 1.67752, 2.20462, 0.6366564, -0.241605 };
 	LDBLE Tb = (tc_x + 273.15) / 647.096, denom = H[0], mu0;
@@ -6204,17 +6196,17 @@ viscosity(cxxSurface *surf_ptr)
 			}
 			// parms for A and V_an. 7/26/24: added V_an calculation for gases z = 0
 			if ((l_z = s_x[i]->z) == 0)
-			{
-				if (s_x[i]->Jones_Dole[6])
 				{
-					V_an += s_x[i]->logk[vm_tc] * s_x[i]->Jones_Dole[6] * l_moles;
-					m_an += l_moles;
+					if (s_x[i]->Jones_Dole[6])
+					{
+						V_an += s_x[i]->logk[vm_tc] * s_x[i]->Jones_Dole[6] * l_moles;
+						m_an += l_moles;
+					}
+					continue;
 				}
-				continue;
-			}
 			if ((Dw = s_x[i]->dw) == 0)
 				continue;
-			Dw *= (0.89 / viscos_0 * tk_x / 298.15);
+			Dw *= viscos_0_25 / viscos_0;
 			if (s_x[i]->dw_t)
 				Dw *= exp(s_x[i]->dw_t / tk_x - s_x[i]->dw_t / 298.15);
 			if (l_z < 0)

From 5e9815843e3a0854497d8191449a21ed24ebac47 Mon Sep 17 00:00:00 2001
From: Darth Vader <darth@empire.com>
Date: Tue, 22 Oct 2024 23:29:47 +0000
Subject: [PATCH 226/384] Squashed 'phreeqcpp/' changes from 455b49c..ccb9ba3

ccb9ba3 Fixed uninitialized memory errors

git-subtree-dir: phreeqcpp
git-subtree-split: ccb9ba3c63b17166035f42586010bb43f217220b
---
 Solution.cxx | 1 +
 1 file changed, 1 insertion(+)

diff --git a/Solution.cxx b/Solution.cxx
index 231db416..b2f4187a 100644
--- a/Solution.cxx
+++ b/Solution.cxx
@@ -1396,6 +1396,7 @@ cxxSolution::zero()
 	this->cb = 0.0;
 	this->density = 1.0;
 	this->viscosity = 1.0;
+	this->viscos_0 = 1.0;
 	this->mass_water = 0.0;
 	this->soln_vol = 0.0;
 	this->total_alkalinity = 0.0;

From 98fcfd3d56bd3774b057c02ef647c64f2b07e143 Mon Sep 17 00:00:00 2001
From: "Charlton, Scott R" <charlton@usgs.gov>
Date: Fri, 25 Oct 2024 12:11:34 -0600
Subject: [PATCH 227/384] [iphreeqc] Updated RELEASE.TXT

---
 RELEASE.TXT | 6918 ++++++++++++++++++++++++++-------------------------
 1 file changed, 3463 insertions(+), 3455 deletions(-)

diff --git a/RELEASE.TXT b/RELEASE.TXT
index c16e29ad..71ed3a8c 100644
--- a/RELEASE.TXT
+++ b/RELEASE.TXT
@@ -1,21 +1,28 @@
 Version @PHREEQC_VER@: @PHREEQC_DATE@
 
-  	-----------------
+	-----------------
+	October 24, 2024
+	-----------------
+	IPhreeqc: Updated IPhreeqc unit tests.
+
+Version 3.8.3: October 22, 2024
+
+	-----------------
 	October 8, 2024
-  	-----------------
+	-----------------
 	PHREEQC: Revised the multicomponent diffusion calculation of heat and solutes, 
 	accounting now for the heat also for the T-dependent viscosity of the solutions.
 	
 	-----------------
 	October 8, 2024
-  	-----------------
+	-----------------
 	PHREEQC: Corrected spelling errors throughout PHREEQC as supplied by Mike Toews.
 	Modified "lamda" to "lambda" internally as suggested by Toews, but "lamda" and 
 	"lambda" are both acceptable in Pitzer database files for backward compatibility.
 
-  	-----------------
+	-----------------
 	October 8, 2024
-  	-----------------
+	-----------------
 	PHREEQC: Fixed  bug in MIX that produced erroneous temperature and pressure
 	if the solutions being mixed did not have 1 kg of water. (Note that PHREEQC does 
 	not consider the heat content of the solutions when the temperature of the mixture 
@@ -23,9 +30,10 @@ Version @PHREEQC_VER@: @PHREEQC_DATE@
 	
 
 Version 3.8.2: August 29, 2024
-  	-----------------
+
+	-----------------
 	August 27, 2024
-  	-----------------
+	-----------------
 	Added variable "viscos_DDL" in EDL("viscos_DDL", "surface_name") to give the
 	viscosity of a Donnan layer on a surface in BASIC. Note that the "surface_name"
 	should not contain an underscore "_", the Donnan properties are for the surface,
@@ -41,9 +49,9 @@ Version 3.8.2: August 29, 2024
 
 Version 3.8.1: August 23, 2024
 
-  	-----------------
+	-----------------
 	August 20, 2024
-  	-----------------
+	-----------------
 	PhreeqcRM (Python): Expanded documentation in BMI Python example notebook for
 	PHREEQC example 11 (ex11-advect.ipynb), courtesy of LimnoTech.
 	
@@ -69,13 +77,13 @@ Version 3.8.1: August 23, 2024
 	
 	-----------------
 	August 8, 2024
-  	-----------------
+	-----------------
 	PhreeqcRM (Python): Fixed one docstring. Added code to handle numpy arrays 
 	in yamlphreeqc.
 	
-  	-----------------
+	-----------------
 	July 11, 2024
-  	-----------------
+	-----------------
 	PHREEQC: Fixed a bug in the DUMP routines. Under some circumstances
 	erroneous output was dumped for a user number.  In most cases, the
 	correct output was dumped following the erroneous output, which
@@ -83,9 +91,9 @@ Version 3.8.1: August 23, 2024
 	
 Version 3.8.0: July  3, 2024
 
-  	-----------------
+	-----------------
 	May 18, 2024
-  	-----------------
+	-----------------
 	DATABASES:
 	sit.dat was updated to version 12a (Aug 22, 2023) from www.thermochimie-tdb.com.
 
@@ -93,9 +101,9 @@ Version 3.8.0: July  3, 2024
 	phreeqc_rates.dat, pitzer.dat. Tipping_Hurley.dat, and wateq4f.dat were 
 	reformatted by using the lsp utility by David Kinniburgh from phreeplot.org.
 
-  	-----------------
+	-----------------
 	May 3, 2024
-  	-----------------
+	-----------------
 	PHREEQC: The -dw identifier of SOLUTION_SPECIES now has up to 7 items.
 	
 	-dw Dw(25C) dw_T a a2 visc a3 a_v_dif  
@@ -126,13 +134,13 @@ Version 3.8.0: July  3, 2024
 	The diffusion coefficient of H+ is handled differently with 
 	Falkenhagen equations. 
 
-  	-----------------
+	-----------------
 	May 3, 2024
-  	-----------------
-    PHREEQC: The ionic strength correction is for electromigration calculations 
+	-----------------
+	PHREEQC: The ionic strength correction is for electromigration calculations 
 	(Appelo, 2017, CCR 101, 102). The correction is applied when the 6th parameter
 	option is set to true for -multi_D in TRANSPORT:
-    
+	
 	-multi_d true/false 1e-9 0.3 0.05 1.0 true/false # multicomponent diffusion
 	
 	true/false, multicomponent diffusion is used,
@@ -143,22 +151,22 @@ Version 3.8.0: July  3, 2024
 	porewater diffusion coefficient	Dp = Dw * por^n, 
 	true/false: correct Dw for ionic strength (false by default). 
 	
-  	-----------------
+	-----------------
 	May 3, 2024
-  	-----------------
+	-----------------
 	Database: Added new database phreeqc_rates.dat. The database augments
 	phreeqc.dat with rate parameters from Palandri and Kharaka (2004),
 	Sverdrup, Oelkers, Lampa, Belyazid, Kurz, and Akselsson (2019) (only 
 	Albite and quartz), and Hermanska, Voigt, Marieni, Declercq, 
-    and Oelkers (2023). Parameters are defined in data blocks
+	and Oelkers (2023). Parameters are defined in data blocks
 	RATE_PARAMETERS_PK, RATE_PARAMETERS_SVD, and RATE_PARAMETERS_HERMANSKA.
 	All minerals with rate parameters have been added in a PHASES
 	data block. Example RATES definitions using the different RATE_PARAMETERS_
 	parameters are provided for Albite and Quartz. 
 
-  	-----------------
+	-----------------
 	April 27, 2024
-  	-----------------
+	-----------------
 	Databases: Added new keyword data block MEAN_GAMMAS. Each line 
 	of the data block defines how to calculate the mean activity
 	coefficient for a salt with a series of pairs of 
@@ -174,9 +182,9 @@ Version 3.8.0: July  3, 2024
 	10 g_MgCl2 = MEANG("MgCl2")
 	
 	
-  	-----------------
+	-----------------
 	April 27, 2024
-  	-----------------
+	-----------------
 	PHREEQC: Added new keyword data blocks RATE_PARAMETERS_PK, RATE_PARAMETERS_SVD,
 	and RATE_PARAMETERS_HERMANSKA and Basic functions RATE_PK, RATE_SVD, and
 	RATE_HERMANSKA
@@ -235,9 +243,9 @@ Anthophyllite   -12.4    5.70E-04  52       0.4      -13.7    5.00E-06  48
 	10 rate = RATE_HERMANSKA("Anthophyllite")
 
 
-  	-----------------
+	-----------------
 	April 21, 2024
-  	-----------------
+	-----------------
 	PHREEQC: Added Basic functions GET$ and PUT$. They are are the same as
 	GET and PUT, except the first argument for PUT$ is a character string, 
 	and GET$ returns a character string. You may use one or more indices as
@@ -246,9 +254,9 @@ Anthophyllite   -12.4    5.70E-04  52       0.4      -13.7    5.00E-06  48
 	PUT$("MgCl2", 1, 1, 1)
 	x$ = GET$(1, 1, 1)
 
-  	-----------------
+	-----------------
 	April 19, 2024
-  	-----------------
+	-----------------
 	DATABASE: Kinec.v2.dat is a new llnl.dat style database from the 
 	CarbFix2 and GECO projects that is included in new distributions of 
 	PHREEQC. This database contains the parameters for calculating mineral 
@@ -258,9 +266,9 @@ Anthophyllite   -12.4    5.70E-04  52       0.4      -13.7    5.00E-06  48
 	equations and parameters reported by Oelkers and Addassi (2024, in 
 	preparation).
 
-  	-----------------
+	-----------------
 	April 15, 2024
-  	-----------------
+	-----------------
 	PHREEQC: Fixed a memory error with iso.dat because it uses H3O+ instead of 
 	H+. The SC variable was uninitialized in that situation.
 	
@@ -271,9 +279,9 @@ Anthophyllite   -12.4    5.70E-04  52       0.4      -13.7    5.00E-06  48
 	internal testing and list generators used the default temperature of 25C, 
 	which caused an error if the temperature grid did not span 25C.
 	
-  	-----------------
+	-----------------
 	March 25, 2024
-  	-----------------
+	-----------------
 	DATABASES phreeqc.dat, Amm.dat, and pitzer.dat: The calculation of the 
 	specific conductance can now be done with a Debye-Hückel-Onsager equation 
 	that has both the electrophoretic and the relaxation term. (The standard 
@@ -312,47 +320,47 @@ Anthophyllite   -12.4    5.70E-04  52       0.4      -13.7    5.00E-06  48
 	H2S(g) solubilities). However, without the limits, all water turned into H2O(g) in some 
 	cases and calculations failed. 
 	
-  	-----------------
+	-----------------
 	November 15, 2023
-  	-----------------
+	-----------------
 	PHREEQC programs: Fixed a couple malloc checks, some compiler warnings, and removed
 	some deprecated calls to strcpy and strcat.
 	
-  	-----------------
+	-----------------
 	November 5, 2023
-  	-----------------
+	-----------------
 	PHREEQC programs: Automatic testing was expanded to include MPI and additional compilers.
 
-  	-----------------
+	-----------------
 	November 1, 2023
-  	-----------------
+	-----------------
 	PHREEQC: Logical statement in k_temp was modified to work with Intel optimization.
 	The statement at the beginning of the routine was not handled correctly when some 
 	values were NaN. 
 
-  	-----------------
+	-----------------
 	August 29, 2023
-  	-----------------
+	-----------------
 	PhreeqcRM: Fixed bug in memory allocation for selected output. One array accumulated lines 
 	indefinitely, leading to ever increasing memory use. Memory use should now be relatively
 	constant once all selected output has been defined and used. 
 
-  	-----------------
+	-----------------
 	June 1, 2023
-  	-----------------	
+	-----------------	
 	PhreeqcRM: Finalizing a Python version of PhreeqcRM that includes the BMI capabilities.
 	Methods are documented in Python style and two test cases are available, one
 	of which uses every Python method that is available. 
 
-  	-----------------
+	-----------------
 	May 22, 2023
-  	-----------------
+	-----------------
 	PhreeqcRM: Revised all F90 methods that return arrays to use allocatable arrays,
 	so that, getter arrays are automatically dimensioned to the correct sizes
 		
-  	-----------------
+	-----------------
 	May 22, 2023
-  	-----------------
+	-----------------
 	PHREEQC: (See https://hydrochemistry.eu/ph3/release.html for html version of changes.)
 	Added Basic function f_visc("H+") that returns the fractional contribution of a species to 
 	viscosity of the solution when parameters are defined for the species with -viscosity. 
@@ -472,9 +480,9 @@ Anthophyllite   -12.4    5.70E-04  52       0.4      -13.7    5.00E-06  48
 	which diffusion stops, exponent n (1.0) used in calculating the porewater diffusion coefficient 
 	Dp = Dw * por^n, true/false: correct Dw for ionic strength (false by default). 
 
-  	-----------------
+	-----------------
 	May 19, 2023
-  	-----------------
+	-----------------
 	PhreeqcRM:
 	Changed documentation of GetDensity and related functions to GetDensityCalculated. 
 		(GetDensity still exists for backward compatibility.)
@@ -510,9 +518,9 @@ Anthophyllite   -12.4    5.70E-04  52       0.4      -13.7    5.00E-06  48
 	The change in method names is intended to emphasize the difference between the user-specified saturations and 
 	and the module-calculated saturations.
 	
-  	-----------------
+	-----------------
 	April 16, 2023
-  	-----------------
+	-----------------
 	PhreeqcRM: Added new methods to simplify getting and setting component and 
 	aqueous species concentrations.
 	
@@ -537,9 +545,9 @@ Anthophyllite   -12.4    5.70E-04  52       0.4      -13.7    5.00E-06  48
 	RM_SetIthConcentration(id, i, c)
 	RM_SetIthSpeciesConcentration(id, i, c)
 
-  	-----------------
+	-----------------
 	April 14, 2023
-  	-----------------
+	-----------------
 	PhreeqcRM: Added new methods to simplify setting initial conditions.
 	
 	New initial conditions methods:
@@ -567,20 +575,20 @@ Anthophyllite   -12.4    5.70E-04  52       0.4      -13.7    5.00E-06  48
 	RM_InitialSolidSolutions2Module(id, solid_solutions);
 	RM_InitialSurfaces2Module(id, surfaces);
 
-  	-----------------
+	-----------------
 	February 28, 2023
-  	-----------------
+	-----------------
 	PhreeqcRM: 	Revised names for PhreeqcRM test case source and output 
 	files (Tests subdirectory of distribution). Added tests SimpleAdvect_cpp,  
-    SimpleAdvect_c and SimpleAdvect_f90. All transport results are the same for
+	SimpleAdvect_c and SimpleAdvect_f90. All transport results are the same for
 	Advect_cpp, Advect_c, and Advect_f90, SimpleAdvect_cpp,  
-    SimpleAdvect_c and SimpleAdvect_f90; however, the SimpleAdvect cases use
-    a minimal set of method calls, whereas the other cases demonstrate most
-    of the features of PhreeqcRM. 	
+	SimpleAdvect_c and SimpleAdvect_f90; however, the SimpleAdvect cases use
+	a minimal set of method calls, whereas the other cases demonstrate most
+	of the features of PhreeqcRM. 	
 
-  	-----------------
+	-----------------
 	February 26, 2023
-  	-----------------
+	-----------------
 	PhreeqcRM: 	Added method InitializeYAML to initialize a PhreeqcRM
 	instance.
 	
@@ -590,10 +598,10 @@ Anthophyllite   -12.4    5.70E-04  52       0.4      -13.7    5.00E-06  48
 	contains names of PhreeqcRM	methods and associated data, for example:
 	
 	RunFile:
-      workers: true
-      initial_phreeqc: true
-      utility: true
-      chemistry_name: advect.pqi
+	  workers: true
+	  initial_phreeqc: true
+	  utility: true
+	  chemistry_name: advect.pqi
 		
 	InitializeYAML can be used to process the directives defined in 
 	the YAML file. The method InitializeYAML is equivalent to BMI_Initialize.
@@ -604,9 +612,9 @@ Anthophyllite   -12.4    5.70E-04  52       0.4      -13.7    5.00E-06  48
 	and advection_bmi_cpp.cpp reads and processes the file to initialize
 	a PhreeqcRM instance. 
 
-  	-----------------
+	-----------------
 	February 26, 2023
-  	-----------------
+	-----------------
 	PhreeqcRM: Added a BMI (Basic Model Interface) for C++ and Fortran. 
 	The interface is a repackaging of the available methods of 
 	PhreeqcRM. All PhreeqcRM methods are available in addition
@@ -634,23 +642,23 @@ Anthophyllite   -12.4    5.70E-04  52       0.4      -13.7    5.00E-06  48
 	a sequential, noniterative transport calculation:
 	
 	    PhreeqcRM phreeqc_rm(nxyz, nthreads);
-        phreeqc_rm.Initialize("myfile.yaml");
-        int ncomps;
-        phreeqc_rm.GetValue("ComponentCount", &ncomps);
-        int ngrid;
-        phreeqc_rm.GetValue("GridCellCount", ngrid);
-        std::vector c(ngrid*ncomps, 0.0);
-        phreeqc_rm.GetValue("Concentrations", c.data());
-        phreeqc_rm.SetValue("TimeStep", 86400);
-        for(double time = 0; time < 864000; time+=86400)
-        {
-            // Take a transport time step here and update the vector c.
+	    phreeqc_rm.Initialize("myfile.yaml");
+	    int ncomps;
+	    phreeqc_rm.GetValue("ComponentCount", &ncomps);
+	    int ngrid;
+	    phreeqc_rm.GetValue("GridCellCount", ngrid);
+	    std::vector c(ngrid*ncomps, 0.0);
+	    phreeqc_rm.GetValue("Concentrations", c.data());
+	    phreeqc_rm.SetValue("TimeStep", 86400);
+	    for(double time = 0; time < 864000; time+=86400)
+	    {
+	        // Take a transport time step here and update the vector c.
 			your_transport(c);
-            phreeqc_rm.SetValue("Time", time);
-            phreeqc_rm.SetValue("Concentrations", c.data());
-            phreeqc_rm.Update();
-            phreeqc_rm.GetValue("Concentrations", c.data());
-        }
+	        phreeqc_rm.SetValue("Time", time);
+	        phreeqc_rm.SetValue("Concentrations", c.data());
+	        phreeqc_rm.Update();
+	        phreeqc_rm.GetValue("Concentrations", c.data());
+	    }
 		
 	The set of BMI methods is as follows:
 	
@@ -723,26 +731,26 @@ Anthophyllite   -12.4    5.70E-04  52       0.4      -13.7    5.00E-06  48
 	prefix "bmif" and have an additional initial argument to identify the instance of
 	BMIPhreeqcRM that is being used. 
 		
-  	-----------------
+	-----------------
 	February 26, 2023
-  	-----------------
+	-----------------
 	PHREEQC: Fixed bug with Basic functions PR_P and PR_PHI. Values
 	were incorrect after the first step when INCREMENTAL_REACTIONS
 	was set to true.
 	
 	-----------------
 	February 25, 2023
-  	-----------------
+	-----------------
 	ALL PROGRAMS: Added the latest version of the database Thermoddem to 
 	the distributions of PHREEQC programs. The database was downloaded
 	from https://thermoddem.brgm.fr/.
 	
 	-----------------
 	March 23, 2022
-  	-----------------
+	-----------------
 	PHREEQC: "MacInnes" was misspelled in one of the warning messages.
 
-  	-----------------
+	-----------------
 	December 18, 2021
 	-----------------
 	PHREEQC: Fixed transport bug where the end cell should not have
@@ -750,7 +758,7 @@ Anthophyllite   -12.4    5.70E-04  52       0.4      -13.7    5.00E-06  48
 
 Version 3.7.3: December  2, 2021
 
-  	-----------------
+	-----------------
 	November 27, 2021
 	-----------------
 	PHREEQC: Fixed a recently introduced bug in the options 
@@ -763,14 +771,14 @@ Version 3.7.3: December  2, 2021
 	were not read properly. Ranges of cells are now read 
 	correctly.
 
-  	----------------
+	----------------
 	November 7, 2021
 	----------------
 	PHREEQC: Modified the initial guess for the potential terms
 	when a surface related to a phase comes into existence; that is
 	when the phase begins to precipitate. 
 
-  	----------------
+	----------------
 	October 25, 2021
 	----------------
 	PHREEQC: The Basic function DIFF_C returned an incorrect value at 
@@ -788,7 +796,7 @@ Version 3.7.3: December  2, 2021
 	The Basic functions are provided only for user output, so all TRANSPORT 
 	calculations used the correct temperature-dependent diffusion coefficients.
 	
-  	----------------
+	----------------
 	October 25, 2021
 	----------------
 	PHREEQC: Revised a bug fix from May 28, 2021 making Fe(+3) and Fe(3) 
@@ -801,21 +809,21 @@ Version 3.7.3: December  2, 2021
 Version 3.7.1: September 21, 2021	
 ---------------------------------------------------------------------------------------------
 
-  	--------------
+	--------------
 	August 25, 2021
 	--------------
 	PHREEQC: Added new Basic functions MCD_JTOT and MCD_JCONC that return
-    multicomponent diffusion fluxes. MCD_JTOT returns the value of equation
-    10 in the description of the TRANSPORT keyword in the PHREEQC 3 manual
-    for an aqueous species. MCD_JCONC returns the flux calculated by the
-    first term of equation 10. The functions ignore interlayer diffusion
+	multicomponent diffusion fluxes. MCD_JTOT returns the value of equation
+	10 in the description of the TRANSPORT keyword in the PHREEQC 3 manual
+	for an aqueous species. MCD_JCONC returns the flux calculated by the
+	first term of equation 10. The functions ignore interlayer diffusion
 	and only apply to multicomponent diffusion. Here are Basic examples.
 	Uphill diffusion occurs when the two functions have opposite signs.
 
 	10 jtot = MCD_JTOT("Cl-")
 	20 jconc = MCD_JCONC("Cl-")
 
-  	--------------
+	--------------
 	July 30, 2021
 	--------------
 	PHREEQC: Modified the numerical method for Pitzer calculations when using
@@ -823,7 +831,7 @@ Version 3.7.1: September 21, 2021
 	modified to account for the sequence of calculations, particularly that
 	the mole fractions of gases are calculated within the molalities method. 
 
-  	-------------
+	-------------
 	June 14, 2021
 	-------------
 	PhreeqcRM: Added capability to save the chemical state of the module in memory to 
@@ -836,15 +844,15 @@ Version 3.7.1: September 21, 2021
 	...
 	status = phreeqcrm.StateApply(i);
 	status = phreeqcrm.StateDelete(i);
-    
-  	--------------
+	
+	--------------
 	May 28, 2021
 	--------------
 	PHREEQC: Fixed SELECTED_OUTPUT feature where Fe(+3) (and others) were not identified
 	as legitimate redox states. Absence of "+" worked as expected. Same fix
 	for Basic functions TOT and TOTMOL.
 
-  	--------------
+	--------------
 	April 10, 2021
 	--------------
 	PHREEQC: Fixed -add_constant for phases and aqueous, exchange, surface species.
@@ -863,18 +871,18 @@ Version 3.7.0: April 29, 2021
 Summary of Basic functions not include in PhreeqcI help:
 
 ADD_HEADING("NewHeading")           Append a new heading to the list of -headings defined
-                                    in USER_PUNCH. Note: only useful in PhreeqcRM and takes effect 
-                                    at next RunString, RunFile, or RunCells.
+	                                in USER_PUNCH. Note: only useful in PhreeqcRM and takes effect 
+	                                at next RunString, RunFile, or RunCells.
 
 DEBYE_LENGTH                        Value of the Debye length.
 
 DELTA_H_PHASE("Calcite")            Delta H in KJ/mol. If an analytic expression exists,
-                                    Delta H is at reaction temperature; otherwise
-                                    Delta H at 25 C.
+	                                Delta H is at reaction temperature; otherwise
+	                                Delta H at 25 C.
 
 DELTA_H_SPECIES("CaHCO3+")          Delta H in KJ/mol. If an analytic expression exists,
-                                    Delta H is at reaction temperature, otherwise
-                                    Delta H at 25C.
+	                                Delta H is at reaction temperature, otherwise
+	                                Delta H at 25C.
 
 DH_A0(Na+")                         Debye-Hückel species-specific ion size parameter.
 
@@ -885,11 +893,11 @@ EOL_NOTAB$                          Omits the tab that is normally printed after
 ITERATIONS                          Total number of iterations for the calculation.
 
 NO_NEWLINE$                         Omits the new line normally written after printing a USER_PUNCH block.
-                                    This function can be used to completely eliminate a line for a cell 
-                                    (assuming no SELECTED_OUTPUT fields are defined).
+	                                This function can be used to completely eliminate a line for a cell 
+	                                (assuming no SELECTED_OUTPUT fields are defined).
 
 SETDIFF_C("CO3-2", 1.18e-9)         Sets dw for a species (see SOLUTION_SPECIES), returns
-                                    calculated diffusion coefficient at reaction temperature.
+	                                calculated diffusion coefficient at reaction temperature.
 
 SYS("element", count , name$,       Sixth argument is new and determines the sort order,
 type$ , moles, 1)                   0 sorted by 5th argument, 1, sorted by 3rd argument.
@@ -922,7 +930,7 @@ DH_A0(Na+")         				Debye-Hückel species-specific ion size parameter.
 
 DH_BDOT("Na+")  					Debye-Hückel species-specific ionic strength coefficient.
 
-  	-------------
+	-------------
 	March 10, 2021
 	-------------
 	PHREEQC: Merged changes from Tony Appelo's version.
@@ -944,7 +952,7 @@ DH_BDOT("Na+")  					Debye-Hückel species-specific ionic strength coefficient.
 	and Robie (1994) and 50-175 °C from Bénézeth et al. (2018), GCA 
 	224, 262-275. 
 
-  	-------------
+	-------------
 	March 2, 2021
 	-------------
 	PhreeqcRM: Added new methods to retrieve and set the volumes
@@ -959,21 +967,21 @@ DH_BDOT("Na+")  					Debye-Hückel species-specific ionic strength coefficient.
 	equal to zero, the volume is applied to the cell, and the
 	gas phase is forced to be a fixed-volume gas phase.
 
-    C++:
+	C++:
 	IRM_RESULT GetGasPhaseVolume(std::vector<double>& gas_pressure);
 	IRM_RESULT setGasPhaseVolume(const std::vector<double>& gas_pressure);
 	
 	Size of the vector is nxyz, the number of cells in the 
 	transport model.
 	
-    C: 
+	C: 
 	IRM_RESULT RM_GetGasPhaseVolume(int id, double* gas_volume);
 	IRM_RESULT RM_SetGasPhaseVolume(int id, double* gas_volume);
 	
 	Size of the array is nxyz*sizeof(double), where nxyz is the 
 	number of cells in the transport model.
 	
-    Fortran90: 
+	Fortran90: 
 	IRM_RESULT RM_GetGasPhaseVolume(int id, double precision gas_volume(:));
 	IRM_RESULT RM_SetGasPhaseVolume(int id, double precision gas_volume(:));
 	
@@ -984,7 +992,7 @@ DH_BDOT("Na+")  					Debye-Hückel species-specific ionic strength coefficient.
 	https://water.usgs.gov/water-resources/software/PHREEQC/documentation/phreeqcrm/.
  
 	
-  	-----------------
+	-----------------
 	February 26, 2021
 	-----------------
 	
@@ -1042,7 +1050,7 @@ DH_BDOT("Na+")  					Debye-Hückel species-specific ionic strength coefficient.
 	See HTML documentation of PhreeqcRM in download distributions or 
 	https://water.usgs.gov/water-resources/software/PHREEQC/documentation/phreeqcrm/.
  
-  	-----------------
+	-----------------
 	February 21, 2021
 	-----------------
 	PhreeqcRM: Added a new method to retrieve log10 molality (mol/kgw)
@@ -1054,7 +1062,7 @@ DH_BDOT("Na+")  					Debye-Hückel species-specific ionic strength coefficient.
 	C:
 	IRM_RESULT RM_GetSpeciesLog10Molalities(int id, double * species_log10molalities)  
 
-    Fortran90:	
+	Fortran90:	
 	integer function RM_GetSpeciesLog10Molalities(id, species_log10molalities) 
 	
 	The first argument (id) is an integer, and the second argument is a 
@@ -1063,7 +1071,7 @@ DH_BDOT("Na+")  					Debye-Hückel species-specific ionic strength coefficient.
 	See HTML documentation of PhreeqcRM in download distributions or 
 	https://water.usgs.gov/water-resources/software/PHREEQC/documentation/phreeqcrm/.
  
-  	-----------------
+	-----------------
 	February 20, 2021
 	-----------------
 	Phreeqc: Added optional 6th argument to Basic function SYS that 
@@ -1077,7 +1085,7 @@ DH_BDOT("Na+")  					Debye-Hückel species-specific ionic strength coefficient.
 	SYS("element", count , name$ , type$ , moles, 0)
 
 	Sort by 3rd field (name$):
-    SYS("element", count , name$ , type$ , moles, 1)
+	SYS("element", count , name$ , type$ , moles, 1)
 
  
  	-----------------
@@ -1085,7 +1093,7 @@ DH_BDOT("Na+")  					Debye-Hückel species-specific ionic strength coefficient.
 	-----------------
 	PhreeqcRM: Fixed zero divide dumping one-cell model.
 	.
-  	----------------
+	----------------
 	November 24, 2020
 	----------------
 	PHREEQC: Added new Basic functions to control USER_PUNCH output.
@@ -1118,7 +1126,7 @@ USER_PUNCH 2
 30  PUT(999,1)
 100 REM
 
-  	----------------
+	----------------
 	August 17, 2020
 	----------------
 	PHREEQC: Changes to implicit Nernst Planck calculations for electro-migration.
@@ -1211,7 +1219,7 @@ Version 3.6.2: January 28, 2020
 	January 23, 2020
 	----------------
 
-    Updated documentation in phreeqc.chm and online 
+	Updated documentation in phreeqc.chm and online 
 https://water.usgs.gov/water-resources/software/PHREEQC/documentation/phreeqc3-html/phreeqc3.htm
 
 	PHREEQC: Added silicate sorption to Hfo_w from Swedlund, P.J. and Webster, J.G., 1999, 
@@ -1237,8 +1245,8 @@ Version 3.6.1: January 7, 2020
 
 	PHREEQC:
 	SURFACE 8 Constant capacitance model
-        Ha_aH		3.70E-06 1500  0.010
-        -ccm		3.196
+	    Ha_aH		3.70E-06 1500  0.010
+	    -ccm		3.196
 		
 	-ccm indicates that the surfaces in the surface assemblage use the 
 	constant-capacitance model. The single parameter is the 
@@ -1283,7 +1291,7 @@ Version 3.6.1: January 7, 2020
 	be bypassed.
 
 	PHREEQC:
-    TRANSPORT
+	TRANSPORT
 	-same model 2-5 8-11
 	
 	Added an option to use the chemical model structure of the previous 
@@ -1373,9 +1381,9 @@ Version 3.6.1: January 7, 2020
 	solutions: 
 	
 	SOLUTION_MIX 2-4 # new solutions 2, 3 and 4: 
-    1 0.5      # solution number, fraction 
-    4 1.5      # solution number, fraction 
-    6 0.3      # etc. 
+	1 0.5      # solution number, fraction 
+	4 1.5      # solution number, fraction 
+	6 0.3      # etc. 
 
  	-----------------
 	January 31, 2019
@@ -1389,16 +1397,16 @@ Version 3.6.1: January 7, 2020
 	-----------------
 	
 	PHREEQC: Bug fix of incorrect mass added in solid solutions with a component 
-    containing an element not present initially, but added with 
-    INCREMENTAL_REACTIONS.
+	containing an element not present initially, but added with 
+	INCREMENTAL_REACTIONS.
 
 	PHREEQC: Enabled active_fraction factors for EXCHANGE_SPECIES in Pitzer activity 
-    models, and generally improved the convergence of exchange calculations with 
-    active_fraction factors.
-    
+	models, and generally improved the convergence of exchange calculations with 
+	active_fraction factors.
+	
 	Active_fraction factors are useful for modeling non-ideal ion exchange, see 
-    https://hydrochemistry.eu/exmpls/a_f.html for an example of active 
-    fraction model for varying exchange selectivity.
+	https://hydrochemistry.eu/exmpls/a_f.html for an example of active 
+	fraction model for varying exchange selectivity.
 
 	The aquia example https://hydrochemistry.eu/exmpls/aquia.html </A></I> now runs 3 
 	times faster.
@@ -1718,9 +1726,9 @@ Version 3.6.1: January 7, 2020
 	C++ method:
 	IRM_RESULT  GetSpeciesLog10Gammas (std::vector< double > &species_log10gammas) 
 	
-    Fortran method:	
+	Fortran method:	
 	integer function RM_GetSpeciesLog10Gammas(integer, intent(in) id,  
-       double precision, dimension(:,:), intent(out)  species_log10gammas) 
+	   double precision, dimension(:,:), intent(out)  species_log10gammas) 
 
 	C method:
 	IRM_RESULT RM_GetSpeciesLog10Gammas(int id, double * species_log10gammas)  
@@ -2287,112 +2295,112 @@ Version 3.3.5 (10806): February 3, 2016
 	PHREEQC: Erroneous input could cause a segmentation fault for surfaces
 	related to minerals or kinetics.
 
-        ---------
-        svn 10644
-        ---------
+	    ---------
+	    svn 10644
+	    ---------
 	PHREEQC: Minor format change for specific conductance.
 
-        ---------
-        svn 10640
-        ---------
+	    ---------
+	    svn 10640
+	    ---------
 	PhreeqcRM: Advection example in C and C++ had wrong MPI type for integer transfers.
 	Example code in documentation also had wrong MPI type for some integer transfers. 
 	Integer transfers in Fortran should use MPI_INTEGER, while integer transfers in 
 	C and C++ should use MPI_INT.
 	
-        ---------
-        svn 10632
-        ---------
+	    ---------
+	    svn 10632
+	    ---------
 	PhreeqcRM: Revised transfer of data for MPI when rebalancing. Serializes lists of
 	characters, integers, and doubles, instead of writing full "dump" version of each
 	reaction. Is much faster for cell transfers when rebalancing among processes.
 	
-        ---------
-        svn 10630
-        ---------
+	    ---------
+	    svn 10630
+	    ---------
 	PhreeqcRM: Fixed bug when transferring data for MPI. Surface related to kinetics lost
 	concentrations of sorbed elements.
 	
-        ---------
-        svn 10585
-        ---------
+	    ---------
+	    svn 10585
+	    ---------
 	Phreeqc: New set of convergence parameters that delay the removal of an unstable
 	phase by 1 iteration. Also new KNOBS identifier, -equi_delay n, where n is the 
 	number of iterations to retain an unstable phase.
 	
-        ---------
-        svn 10537
-        ---------
+	    ---------
+	    svn 10537
+	    ---------
 	Phreeqc: Comments for K-spar and Albite RATEs were incorrect for phreeqc.dat and
 	wateq4f.dat
 	
-        ---------
-        svn 10521
-        ---------
+	    ---------
+	    svn 10521
+	    ---------
 	PhreeqcRM: Provided better error message for CreateMapping errors.
 	
 Version 3.3.3 (10424): October 23, 2015 
-        ---------
-        svn 10409
-        ---------
+	    ---------
+	    svn 10409
+	    ---------
 	PhreeqcRM: C function clock() does not provide sufficient resolution. Efficiency calculation
 	generated NaN, and rebalancing was poor. Revised to use MPI and OpenMP timers when available.
 	
-        ---------
-        svn 10393
-        ---------
+	    ---------
+	    svn 10393
+	    ---------
 	PhreeqcRM: Efficiency calculation generated NaN for OpenMP calculations.
 	
-        ---------
-        svn 10385
-        ---------
+	    ---------
+	    svn 10385
+	    ---------
 	PHREEQC: Fixed formula for pressure dependence of B1, B2, F1, F2 in the Pitzer formulation. 
 	Previously had a limit of -10C; temperatures less than -10 produced a floating point exception
 	and convergence failure.
 
-        ---------
-        svn 10364
-        ---------
+	    ---------
+	    svn 10364
+	    ---------
 	IPhreeqc and PhreeqcRM: Debug version asserted when trying to write an error message to std::cerr.
 	
-        ---------
-        svn 10359
-        ---------
+	    ---------
+	    svn 10359
+	    ---------
 	PhreeqcRM: Added methods and documentation for RM_GetEndCell and RM_GetStartCell for C and Fortran.
 	C++ methods already existed. The methods give the range of chemistry cell numbers that are assigned
 	by each worker (OpenMP) or process (MPI). If rebalancing is enabled, these numbers may change as
 	cells are shifted among workers or processes.
 
 Version 3.3.2 (10335): October 2, 2015 
-        ---------
-        svn 10332
-        ---------
-        PhreeqcRM: Bug in configure scripts required developer zlib to be installed. Now
-        zlib is only needed if the --with-zlib option is given in order to write compressed
-        dump files (USE_GZ).
+	    ---------
+	    svn 10332
+	    ---------
+	    PhreeqcRM: Bug in configure scripts required developer zlib to be installed. Now
+	    zlib is only needed if the --with-zlib option is given in order to write compressed
+	    dump files (USE_GZ).
 
-        ---------
-        svn 10327
-        ---------
-        PHREEQC: Fixed bug with SOLUTION_SPREAD. Element names starting with "[" were
-        not handled correctly.
-        
+	    ---------
+	    svn 10327
+	    ---------
+	    PHREEQC: Fixed bug with SOLUTION_SPREAD. Element names starting with "[" were
+	    not handled correctly.
+	    
 	---------
 	svn 10317
 	---------
 	PHREEQC: Handled case where GAS_PHASE components were not defined in PHASES. 
-        
-        ---------
-        svn 10311
-        ---------
-        New R version submitted.
+	    
+	    ---------
+	    svn 10311
+	    ---------
+	    New R version submitted.
 
-        ---------
-        svn 10255
-        ---------
-        PhreeqcRM: Added new method SetScreenOn (RM_SetScreenOn) to control messages
-        about rebalancing and any messages written with ScreenMessage (RM_ScreenMessage).
-        
+	    ---------
+	    svn 10255
+	    ---------
+	    PhreeqcRM: Added new method SetScreenOn (RM_SetScreenOn) to control messages
+	    about rebalancing and any messages written with ScreenMessage (RM_ScreenMessage).
+	    
 Version 3.3.0: September 15, 2015 	
 
 	---------------
@@ -2404,104 +2412,104 @@ Version 3.3.0: September 15, 2015
 	had lists of these variables for all nxyz cells in the model. The changes
 	should decrease the total amount of memory needed for MPI runs using PhreeqcRM.
 
-        ---------------
-        svn 10231&10237
-        ---------------
-        IPhreeqc: Fixed a bug in the Fortran module, where logical variables (such as
+	    ---------------
+	    svn 10231&10237
+	    ---------------
+	    IPhreeqc: Fixed a bug in the Fortran module, where logical variables (such as
 	print control) could be set to true, but not back to false.
 
-        ---------
-        svn 10177
-        ---------
-        PHREEQC: Additional print for Donnan layer.
+	    ---------
+	    svn 10177
+	    ---------
+	    PHREEQC: Additional print for Donnan layer.
 
-        ---------
-        svn 10176
-        ---------
-        Pitzer.dat: Updates to CO2 and CH4 in pitzer.dat affecting gas solubilities.
+	    ---------
+	    svn 10176
+	    ---------
+	    Pitzer.dat: Updates to CO2 and CH4 in pitzer.dat affecting gas solubilities.
 
 Version 3.2.2: August 24, 2015 
-        ---------
-        svn 10118
-        ---------
-        PhreeqcRM: Fixed same "feature" in C RM_GetBackwardMapping that
-        resulted in very slow callback function response.
-        
-        ---------
-        svn 10112
-        ---------
-        Modified exceptions IPhreeqcStop and PhreeqcRMStop to 
-        compile on Linux.
-        
-        ---------
-        svn 10107
-        ---------
-        Modified exceptions IPhreeqcStop and PhreeqcRMStop to 
-        allow them to be caught with other std::exceptions.
-        
-        ---------
-        svn 10089
-        ---------
-        Modified open_output_files and close_output_files so that
-        stderr, stdout, and stdlog cannot be closed.
-        
-        ---------
-        svn 10072
-        ---------
-        PhreeqcRM: Fixed a "feature" in Fortran RM_GetBackwardMapping that
-        resulted in very slow callback function response.
-        
-        
-        ---------
-        svn 10053
-        ---------
-        Moved files to /common directory for files that are used in both
-        phreeqc and phastinput.
-        
-        ---------
-        svn 10047
-        ---------
-        In PhreeqcRM, made default rebalance fraction 0.0.
-        
-        ---------
-        svn 10040
-        ---------
-        Bug in solution constructor caused PhreeqcRM debug tests to fail.
-        
-        ---------
-        svn 10030
-        ---------
-        Null pointer if K-Cl interaction parameters (b0, b1, c0) were not defined.
-        
-        ---------
-        svn 10013
-        ---------
-        The enrichment factor for diffusion in the diffuse layer was incorrectly
-        implemented.
+	    ---------
+	    svn 10118
+	    ---------
+	    PhreeqcRM: Fixed same "feature" in C RM_GetBackwardMapping that
+	    resulted in very slow callback function response.
+	    
+	    ---------
+	    svn 10112
+	    ---------
+	    Modified exceptions IPhreeqcStop and PhreeqcRMStop to 
+	    compile on Linux.
+	    
+	    ---------
+	    svn 10107
+	    ---------
+	    Modified exceptions IPhreeqcStop and PhreeqcRMStop to 
+	    allow them to be caught with other std::exceptions.
+	    
+	    ---------
+	    svn 10089
+	    ---------
+	    Modified open_output_files and close_output_files so that
+	    stderr, stdout, and stdlog cannot be closed.
+	    
+	    ---------
+	    svn 10072
+	    ---------
+	    PhreeqcRM: Fixed a "feature" in Fortran RM_GetBackwardMapping that
+	    resulted in very slow callback function response.
+	    
+	    
+	    ---------
+	    svn 10053
+	    ---------
+	    Moved files to /common directory for files that are used in both
+	    phreeqc and phastinput.
+	    
+	    ---------
+	    svn 10047
+	    ---------
+	    In PhreeqcRM, made default rebalance fraction 0.0.
+	    
+	    ---------
+	    svn 10040
+	    ---------
+	    Bug in solution constructor caused PhreeqcRM debug tests to fail.
+	    
+	    ---------
+	    svn 10030
+	    ---------
+	    Null pointer if K-Cl interaction parameters (b0, b1, c0) were not defined.
+	    
+	    ---------
+	    svn 10013
+	    ---------
+	    The enrichment factor for diffusion in the diffuse layer was incorrectly
+	    implemented.
 
-        ---------
-        svn 10006
-        ---------
-        Fix rare instance where mu = 0 caused a divide by zero.
-        
-        --------
-        svn 9998
-        --------
-        Pitzer.dat was adjusted to fit CO2 pressure and density by changing
-        Vm, analytical expression, and adding a CO2-CO2 interaction parameter.
-                
-        --------
-        svn 9995
-        --------
-        Pressure of a gas phase mixture was calculated incorrectly in some 
-        elevated T,P cases.
-        
-        --------
-        svn 9915
-        --------
-        New Basic function EDL_SPECIES returns the moles of
-        species in the electrical double layer. Applies when -DONNAN or 
-        -DIFFUSE_LAYER are defined in SURFACE calculations.
+	    ---------
+	    svn 10006
+	    ---------
+	    Fix rare instance where mu = 0 caused a divide by zero.
+	    
+	    --------
+	    svn 9998
+	    --------
+	    Pitzer.dat was adjusted to fit CO2 pressure and density by changing
+	    Vm, analytical expression, and adding a CO2-CO2 interaction parameter.
+	            
+	    --------
+	    svn 9995
+	    --------
+	    Pressure of a gas phase mixture was calculated incorrectly in some 
+	    elevated T,P cases.
+	    
+	    --------
+	    svn 9915
+	    --------
+	    New Basic function EDL_SPECIES returns the moles of
+	    species in the electrical double layer. Applies when -DONNAN or 
+	    -DIFFUSE_LAYER are defined in SURFACE calculations.
 
 
 	EDL_SPECIES(surf$, count, name$, moles, area, thickness)
@@ -2524,8 +2532,8 @@ Version 3.2.2: August 24, 2015
 	The volume of the diffuse layer is area * thickness, and
 	the concentrations of the species in the diffuse layer are
 	the number of moles divided by the volume.
-        
-        Example:
+	    
+	    Example:
 10 t = EDL_SPECIES("Hfo", count, name$, moles, area, thickness)
 20 PRINT "Surface: Hfo"
 30 PRINT "Area:       ", area
@@ -2537,91 +2545,91 @@ Version 3.2.2: August 24, 2015
 
 Version 3.2.1: July 7, 2015 
 
-        --------
-        svn 9930
-        --------
-        PhreeqcRM had a serious error in the conversion of units from transport
-        to themodule. The error occurred when using H2O as a component and mg/L 
-        as the transport unit. 
+	    --------
+	    svn 9930
+	    --------
+	    PhreeqcRM had a serious error in the conversion of units from transport
+	    to themodule. The error occurred when using H2O as a component and mg/L 
+	    as the transport unit. 
 
 
 Version 3.2.0: June 10, 2015 
 
-        --------
-        svn 9809
-        --------
-        Pitzer calculations were optimized. The etheta calculation was improved
-        thans to Wouter Falkena and the MoReS team. Inefficient loops were also
-        rewritten.
+	    --------
+	    svn 9809
+	    --------
+	    Pitzer calculations were optimized. The etheta calculation was improved
+	    thans to Wouter Falkena and the MoReS team. Inefficient loops were also
+	    rewritten.
 
-        --------
-        svn 9665
-        --------
-        See README.IPhreeqc.TXT for additional information about the IPhreeqc Module.
+	    --------
+	    svn 9665
+	    --------
+	    See README.IPhreeqc.TXT for additional information about the IPhreeqc Module.
 
-        The IPhreeqc module has been updated to use CMake (build process manager)
-        for Visual Studio builds. CMake can be downloaded from http://www.cmake.org.
-     
-        Fortran, you will need to include the source file IPhreeqc_interface.F90
-        in your project files. This file defines the IPhreeqc Fortran module.
-     
-        For example:
+	    The IPhreeqc module has been updated to use CMake (build process manager)
+	    for Visual Studio builds. CMake can be downloaded from http://www.cmake.org.
+	 
+	    Fortran, you will need to include the source file IPhreeqc_interface.F90
+	    in your project files. This file defines the IPhreeqc Fortran module.
+	 
+	    For example:
 
-        USE IPhreeqc
-        INTEGER(KIND=4) id
-        id = CreateIPhreeqc()
-        
-        This replaces the need to use the include files IPhreeqc.f.inc/IPhreeqc.f90.inc.
+	    USE IPhreeqc
+	    INTEGER(KIND=4) id
+	    id = CreateIPhreeqc()
+	    
+	    This replaces the need to use the include files IPhreeqc.f.inc/IPhreeqc.f90.inc.
 
-        You will need to link to the IPhreeqc(d).lib/libiphreeqc.a that is created
-        during the build process.
+	    You will need to link to the IPhreeqc(d).lib/libiphreeqc.a that is created
+	    during the build process.
 
-        --------
-        svn 9639
-        --------
-        After reading a dumped surface (SURFACE_RAW), it was later processed 
-        incorrectly, resulting in a mass loss of the elements that were attached 
-        to the surface.
-        
-        --------
-        svn 9639
-        --------
-        Revised SIT database from www.thermochimie-tdb.com (sit.dat). Version 9a, 
-        released 7/28/2014. 
-        
-        --------
-        svn 9639
-        --------
-        Revised numerical method for SIT aqueous model. Optimized processing of lists
-        of SIT parameters, revised method to obtain initial values of master variables,
-        added basis switching. 
+	    --------
+	    svn 9639
+	    --------
+	    After reading a dumped surface (SURFACE_RAW), it was later processed 
+	    incorrectly, resulting in a mass loss of the elements that were attached 
+	    to the surface.
+	    
+	    --------
+	    svn 9639
+	    --------
+	    Revised SIT database from www.thermochimie-tdb.com (sit.dat). Version 9a, 
+	    released 7/28/2014. 
+	    
+	    --------
+	    svn 9639
+	    --------
+	    Revised numerical method for SIT aqueous model. Optimized processing of lists
+	    of SIT parameters, revised method to obtain initial values of master variables,
+	    added basis switching. 
 
-        --------
-        svn 9462
-        --------
-        RATES definitions were revised in all databases. The area parameter
-        was changed to specific area (area per mole of reactant). Also, for aqueous kinetic
-        reactions, the solution volume was added explicitly. The changes
-        were made to facilitate a new version of PHAST that uses a representative
-        volume that does not have one liter of water. 
-        
-        --------
-        svn 9434
-        --------
-        Basic function lk_phase did not account for pressure properly. 
-        
-        --------
-        svn 9424
-        --------
-        IPhreeqc Basic callback was modified to use ISO_C_BINDING. IPhreeqc
-        will ultimately be a Fortran module.
-        
-        --------
-        svn 9386
-        --------
-        Basic function SYS was missing the "equi" option to return
-        the equilibrium phases in the current system.
-        
+	    --------
+	    svn 9462
+	    --------
+	    RATES definitions were revised in all databases. The area parameter
+	    was changed to specific area (area per mole of reactant). Also, for aqueous kinetic
+	    reactions, the solution volume was added explicitly. The changes
+	    were made to facilitate a new version of PHAST that uses a representative
+	    volume that does not have one liter of water. 
+	    
+	    --------
+	    svn 9434
+	    --------
+	    Basic function lk_phase did not account for pressure properly. 
+	    
+	    --------
+	    svn 9424
+	    --------
+	    IPhreeqc Basic callback was modified to use ISO_C_BINDING. IPhreeqc
+	    will ultimately be a Fortran module.
+	    
+	    --------
+	    svn 9386
+	    --------
+	    Basic function SYS was missing the "equi" option to return
+	    the equilibrium phases in the current system.
+	    
 	USER_PRINT
 	10 t = SYS("equi", count, name$, type$, moles)
 	15 PRINT "Number of equilibrium phases: ", count
@@ -2629,395 +2637,395 @@ Version 3.2.0: June 10, 2015
 	30   PRINT PAD(name$(i),20), moles(i)
 	40 next i
 	END
-        
-        t     is the total number of moles of equilibrium phases
-        count is the number of equilibrium phases
-        name$ is an array with the names of the equilibrium phases
-        type$ is an array with "equi" for each equilibrium phase
-        moles is an array with the number of moles of each equilibrium phase
-        
+	    
+	    t     is the total number of moles of equilibrium phases
+	    count is the number of equilibrium phases
+	    name$ is an array with the names of the equilibrium phases
+	    type$ is an array with "equi" for each equilibrium phase
+	    moles is an array with the number of moles of each equilibrium phase
+	    
 
-        --------
-        svn 9386
-        --------
-        New frezchem.dat database from Jonathon Toner and the 
-        developers of the frezchem code (Toner and Sletten (2013),
-        Marion and coworkers). Frezchem is a Pitzer model for temperatures
-        of 0 C and below. 
-        
-        --------
-        svn 9345
-        --------
-        Initial solution number for a reaction calculation is now assigned 
-        for SOLUTION_SPREAD in all cases.
-        
-        --------
-        svn 9345
-        --------
-        Adjustment to the Peng-Robinson calculation for example with SO2.
-        
-        --------
-        svn 9324
-        --------
-        Fixed divide by zero if gas phase components had all zero partial
-        pressures.
-        
-        --------
-        svn 9309
-        --------
-        The function SURF gave incorrect results for O and H if O and H
-        were in the master species (SurfOH, for example).
+	    --------
+	    svn 9386
+	    --------
+	    New frezchem.dat database from Jonathon Toner and the 
+	    developers of the frezchem code (Toner and Sletten (2013),
+	    Marion and coworkers). Frezchem is a Pitzer model for temperatures
+	    of 0 C and below. 
+	    
+	    --------
+	    svn 9345
+	    --------
+	    Initial solution number for a reaction calculation is now assigned 
+	    for SOLUTION_SPREAD in all cases.
+	    
+	    --------
+	    svn 9345
+	    --------
+	    Adjustment to the Peng-Robinson calculation for example with SO2.
+	    
+	    --------
+	    svn 9324
+	    --------
+	    Fixed divide by zero if gas phase components had all zero partial
+	    pressures.
+	    
+	    --------
+	    svn 9309
+	    --------
+	    The function SURF gave incorrect results for O and H if O and H
+	    were in the master species (SurfOH, for example).
 
-        --------
-        svn 9308
-        --------
-        Bug with case dependence of mineral names when running transport. If
-        case differed in adjacent cells for an EQUILIBRIUM_PHASE name, it could 
-        lead to a program failure. Revised to remove case dependence.
-        
-        --------
-        svn 9302
-        --------
-        Fixed Visual Studio static checker warnings.
+	    --------
+	    svn 9308
+	    --------
+	    Bug with case dependence of mineral names when running transport. If
+	    case differed in adjacent cells for an EQUILIBRIUM_PHASE name, it could 
+	    lead to a program failure. Revised to remove case dependence.
+	    
+	    --------
+	    svn 9302
+	    --------
+	    Fixed Visual Studio static checker warnings.
 
-        --------
-        svn 9250
-        --------
-        Revised parameters for pitzer.dat. Additional temperature dependence,
-        element Si was added, calcite parameters adjusted for higher temperature.
+	    --------
+	    svn 9250
+	    --------
+	    Revised parameters for pitzer.dat. Additional temperature dependence,
+	    element Si was added, calcite parameters adjusted for higher temperature.
 
 
 
 Version 3.1.7: February 10, 2015 
-        --------
-        svn 9203
-        --------
-        Fixed IPhreeqc. An error occurred when an empty string was sent to
-        IPhreeqc from Fortran.
+	    --------
+	    svn 9203
+	    --------
+	    Fixed IPhreeqc. An error occurred when an empty string was sent to
+	    IPhreeqc from Fortran.
 
 
 
 Version 3.1.6: January 21, 2015 
-        --------
-        svn 9191
-        --------
-        IPhreeqc "any" distribution was missing file fimpl.h for Windows builds.
+	    --------
+	    svn 9191
+	    --------
+	    IPhreeqc "any" distribution was missing file fimpl.h for Windows builds.
 
-        --------
-        svn 9084
-        --------
-        Fixed initialization of cxxPPassemblage.
-        
-        --------
-        svn 9165
-        --------
-        Fixed initialization of NameDouble.
+	    --------
+	    svn 9084
+	    --------
+	    Fixed initialization of cxxPPassemblage.
+	    
+	    --------
+	    svn 9165
+	    --------
+	    Fixed initialization of NameDouble.
 
 Version 3.1.5: December 18, 2014 
-        --------
-        svn 9084
-        --------
-        Fixed warnings identified by CRAN.
-        
-        --------
-        svn 9073
-        --------
-        Aqueous species H+ was missing from the list of species returned by
-        SYS("aq", count, name$, type$, moles).
-        
-        --------
-        svn 9072
-        --------
-        Added Basic function diff_c, which returns the diffusion coefficient
-        for a species at 25 C.
-        
-        For example,
-        d = DIFF_C("CO3-2")
-        
-        --------
-        svn 9029
-        --------
-        In inverse modeling, the writing of input files for NetpathXL was 
-        incorrect. Revisions to the program had eliminated a speciation
-        calculation necessary to provide the correct values. 
-        
-        --------
-        svn 9000
-        --------
-        Kinetic names were not saved correctly to allow unique retrieval by name.
-        The error could have lead to misidentification of kinetic reactions for a
-        cell.
-        
-        --------
-        svn 8957
-        --------
-        Uninitialized variable for commands of USER_PUNCH.
+	    --------
+	    svn 9084
+	    --------
+	    Fixed warnings identified by CRAN.
+	    
+	    --------
+	    svn 9073
+	    --------
+	    Aqueous species H+ was missing from the list of species returned by
+	    SYS("aq", count, name$, type$, moles).
+	    
+	    --------
+	    svn 9072
+	    --------
+	    Added Basic function diff_c, which returns the diffusion coefficient
+	    for a species at 25 C.
+	    
+	    For example,
+	    d = DIFF_C("CO3-2")
+	    
+	    --------
+	    svn 9029
+	    --------
+	    In inverse modeling, the writing of input files for NetpathXL was 
+	    incorrect. Revisions to the program had eliminated a speciation
+	    calculation necessary to provide the correct values. 
+	    
+	    --------
+	    svn 9000
+	    --------
+	    Kinetic names were not saved correctly to allow unique retrieval by name.
+	    The error could have lead to misidentification of kinetic reactions for a
+	    cell.
+	    
+	    --------
+	    svn 8957
+	    --------
+	    Uninitialized variable for commands of USER_PUNCH.
 
 Version 3.1.4: August 20, 2014 
-        --------
-        svn 8925
-        --------
-        
-        Molar volume was not calculated correctly in mixing a gas. 
-        
-        --------
-        svn 8923
-        --------
-        
-        Acentric factor for H2(g) had positive sign. Corrected to 
-        negative for H2(g) and Hdg(g) in phreeqc.dat, Amm.dat, and pitzer.dat.
+	    --------
+	    svn 8925
+	    --------
+	    
+	    Molar volume was not calculated correctly in mixing a gas. 
+	    
+	    --------
+	    svn 8923
+	    --------
+	    
+	    Acentric factor for H2(g) had positive sign. Corrected to 
+	    negative for H2(g) and Hdg(g) in phreeqc.dat, Amm.dat, and pitzer.dat.
 
-        --------
-        svn 8919
-        --------
-        
-        When a batch kinetic reaction was simulated, followed by a transport 
-        simulation with kinetics, the time was not reset between the 
-        two simulations.
+	    --------
+	    svn 8919
+	    --------
+	    
+	    When a batch kinetic reaction was simulated, followed by a transport 
+	    simulation with kinetics, the time was not reset between the 
+	    two simulations.
 
 
 Version 3.1.3: August 6, 2014        
-        --------
-        svn 8895
-        --------
-        
-        Missing initializations in class_main.
-        
-        --------
-        svn 8879
-        --------
-        
-        Pressure was incorrect in mix of GAS_PHASE. Also fixed
-        a NULL pointer when the element in a gas phase was missing
-        from the system.
-        
-        --------
-        svn 8875
-        --------
-        
-        Error reading dump of SURFACE when using no_edl option. 
-        
-        --------
-        svn 8847
-        --------
-        
-        Series of changes to correct memory leaks, uninitialized
-        variables, variables set but not used, and other warnings 
-        detected by Valgrind and Visual Studio.
-        
-        --------
-        svn 8756
-        --------
-        
-        Relative dielectric constant was not calculated correctly.
-        
-        --------
-        svn 8755
-        --------
-        
-        Basic function LK_SPECIES was changed to use the
-        the log K as found in the SOLUTION_SPECIES
-        definition. Previously, the log K was for the
-        equations rewritten to the current master species.
-        
-        --------
-        svn 8741
-        --------
-        
-        Handling of isotopes uncertainty was inconsistent with 
-        documentation in INVERSE_MODELING. Also missing 
-        defaults for O and H redox states. 
-        
-        --------
-        svn 8628
-        --------
-        
-        Entities with negative user numbers are not dumped.
-        
-        --------
-        svn 8622
-        --------
-        
-        Modifications to meet R requirements. 
-        
-        --------
-        svn 8576
-        --------
-        
-        Fixed error when Pitzer or SIT parameter was redefined.
-        
+	    --------
+	    svn 8895
+	    --------
+	    
+	    Missing initializations in class_main.
+	    
+	    --------
+	    svn 8879
+	    --------
+	    
+	    Pressure was incorrect in mix of GAS_PHASE. Also fixed
+	    a NULL pointer when the element in a gas phase was missing
+	    from the system.
+	    
+	    --------
+	    svn 8875
+	    --------
+	    
+	    Error reading dump of SURFACE when using no_edl option. 
+	    
+	    --------
+	    svn 8847
+	    --------
+	    
+	    Series of changes to correct memory leaks, uninitialized
+	    variables, variables set but not used, and other warnings 
+	    detected by Valgrind and Visual Studio.
+	    
+	    --------
+	    svn 8756
+	    --------
+	    
+	    Relative dielectric constant was not calculated correctly.
+	    
+	    --------
+	    svn 8755
+	    --------
+	    
+	    Basic function LK_SPECIES was changed to use the
+	    the log K as found in the SOLUTION_SPECIES
+	    definition. Previously, the log K was for the
+	    equations rewritten to the current master species.
+	    
+	    --------
+	    svn 8741
+	    --------
+	    
+	    Handling of isotopes uncertainty was inconsistent with 
+	    documentation in INVERSE_MODELING. Also missing 
+	    defaults for O and H redox states. 
+	    
+	    --------
+	    svn 8628
+	    --------
+	    
+	    Entities with negative user numbers are not dumped.
+	    
+	    --------
+	    svn 8622
+	    --------
+	    
+	    Modifications to meet R requirements. 
+	    
+	    --------
+	    svn 8576
+	    --------
+	    
+	    Fixed error when Pitzer or SIT parameter was redefined.
+	    
 Version 3.1.2: March 1, 2014
 
-        --------
-        svn 8532
-        --------
-        
-        Changed the way the pressure is assigned to a fixed-pressure
-        gas phase in a reaction calculation. Previously, pressure
-        of the gas phase did not change (unless GAS_PHASE_MODIFY
-        was used). Now, if REACTION_PRESSURE is defined, it is
-        used for the fixed pressure of the gas.
-        
+	    --------
+	    svn 8532
+	    --------
+	    
+	    Changed the way the pressure is assigned to a fixed-pressure
+	    gas phase in a reaction calculation. Previously, pressure
+	    of the gas phase did not change (unless GAS_PHASE_MODIFY
+	    was used). Now, if REACTION_PRESSURE is defined, it is
+	    used for the fixed pressure of the gas.
+	    
 
-        --------
-        svn 8520
-        --------
-        
-        Changes in MCD to accommodate unequal cell lengths.
-        
-        --------
-        svn 8502
-        --------
-        
-        Modified not to DUMP temporary entities with negative user numbers.        
+	    --------
+	    svn 8520
+	    --------
+	    
+	    Changes in MCD to accommodate unequal cell lengths.
+	    
+	    --------
+	    svn 8502
+	    --------
+	    
+	    Modified not to DUMP temporary entities with negative user numbers.        
 
-        --------
-        svn 8484
-        --------
-        
-        Modified to allow diffusion calculations in TRANSPORT with unequal
-        cell lengths.
+	    --------
+	    svn 8484
+	    --------
+	    
+	    Modified to allow diffusion calculations in TRANSPORT with unequal
+	    cell lengths.
 
-        --------
-        svn 8469
-        --------
-        
-        Logic for connecting points in USER_GRAPH was revised.
+	    --------
+	    svn 8469
+	    --------
+	    
+	    Logic for connecting points in USER_GRAPH was revised.
 
-        --------
-        svn 8453
-        --------
-        
-        Error where punch file was deleted twice if there was a Basic error.
-        No longer an error if you try to modify a non-existing entity (SOLUTION,
-        EXCHANGE, etc), only a warning.
-        
-        --------
-        svn 8378
-        --------
-        
-        Removed yellow from colors for graphing; it was sometimes hard to see.
-        Changed Li molar volume in pitzer.dat, Amm.dat, and phreeqc.dat.
+	    --------
+	    svn 8453
+	    --------
+	    
+	    Error where punch file was deleted twice if there was a Basic error.
+	    No longer an error if you try to modify a non-existing entity (SOLUTION,
+	    EXCHANGE, etc), only a warning.
+	    
+	    --------
+	    svn 8378
+	    --------
+	    
+	    Removed yellow from colors for graphing; it was sometimes hard to see.
+	    Changed Li molar volume in pitzer.dat, Amm.dat, and phreeqc.dat.
 
-        -------------
-        svn 8371-8375
-        -------------
-        
-        Multiple bug fixes pointed out by Marco De-Vroed. Set basic_interpreter 
-        to NULL after deleting. Revised handling of initial data for initial-solution
-        calculations. Revised logic for switching to numerical derivatives for 
-        high-pressure calculations, the variable switch_numerical was removed.
-        
-        --------
-        svn 8356
-        --------
-        
-        Fixed bug with solution volume in initial solutions
-        containing Alkalinity.
+	    -------------
+	    svn 8371-8375
+	    -------------
+	    
+	    Multiple bug fixes pointed out by Marco De-Vroed. Set basic_interpreter 
+	    to NULL after deleting. Revised handling of initial data for initial-solution
+	    calculations. Revised logic for switching to numerical derivatives for 
+	    high-pressure calculations, the variable switch_numerical was removed.
+	    
+	    --------
+	    svn 8356
+	    --------
+	    
+	    Fixed bug with solution volume in initial solutions
+	    containing Alkalinity.
 
-        --------
-        svn 8301
-        --------
+	    --------
+	    svn 8301
+	    --------
 
-        Density was not stored with the solution after a calculation.
-        
-        --------
-        svn 8293
-        --------
-        
-        Solution volume was not initialized in zero(), and pressure was not set correctly
-        when mixing solutions.
-        
+	    Density was not stored with the solution after a calculation.
+	    
+	    --------
+	    svn 8293
+	    --------
+	    
+	    Solution volume was not initialized in zero(), and pressure was not set correctly
+	    when mixing solutions.
+	    
 
 Version 3.1.1: December 6, 2013
 
-        --------
-        svn 8203
-        --------
-        
-        Updated more molar volumes in phreeqc.dat, Amm.dat, and
-        pitzer.dat. Mn+2, Al+3, PO4-3, F-, Li+, Br-, Zn+2, Cd+2, 
-        Cu+2, NH4+, HPO4-2, H2PO4-, and H3PO4, and other related
-        ion pairs or complexes. Also estimated more ion size parameters
-        for pairs and complexes. Molar volume approach is published
-        in Appelo, Parkhurst, and Post, 2013, Geochimica et Cosmochimica 
-        Acta, v. 125, p. 49-67.
+	    --------
+	    svn 8203
+	    --------
+	    
+	    Updated more molar volumes in phreeqc.dat, Amm.dat, and
+	    pitzer.dat. Mn+2, Al+3, PO4-3, F-, Li+, Br-, Zn+2, Cd+2, 
+	    Cu+2, NH4+, HPO4-2, H2PO4-, and H3PO4, and other related
+	    ion pairs or complexes. Also estimated more ion size parameters
+	    for pairs and complexes. Molar volume approach is published
+	    in Appelo, Parkhurst, and Post, 2013, Geochimica et Cosmochimica 
+	    Acta, v. 125, p. 49-67.
 	
-        --------
-        svn 7997
-        --------
-        
-        Modified chart handling for PhreeqcI to allow charts from
+	    --------
+	    svn 7997
+	    --------
+	    
+	    Modified chart handling for PhreeqcI to allow charts from
 	multiple runs to remain open for comparison. Charts will
 	remain visible until closed.
 
-        --------
-        svn 7992
-        --------
-        
-        Identifier -high_precision was added to the PRINT data
+	    --------
+	    svn 7992
+	    --------
+	    
+	    Identifier -high_precision was added to the PRINT data
 	block to allow higher precision for the PRINT Basic
 	command, which is generally used in USER_PRINT
 	definitions.
 
-        --------
-        svn 7987
-        --------
-        
-        Now can have multiple SELECTED_OUTPUT n and USER_PUNCH n.
+	    --------
+	    svn 7987
+	    --------
+	    
+	    Now can have multiple SELECTED_OUTPUT n and USER_PUNCH n.
 	SELECTED_OUTPUT 1 has the same functionality as previous
 	versions of SELECTED_OUTPUT, with a set of default print
 	definitions. SELECTED_OUTPUT n, where n is not equal to 1,
 	has no fields initially defined; it is equivalent to an
 	automatic -reset false.
-        
-        A file may be defined for each SELECTED_OUTPUT n that will
+	    
+	    A file may be defined for each SELECTED_OUTPUT n that will
 	receive the output from the data block. Using i to
 	represent a specific integer, USER_PUNCH i will write to
 	the file defined for SELECTED_OUTPUT i. If USER_PUNCH i is
 	defined, but SELECTED_OUTPUT i is not, then no data will
 	be written from USER_PUNCH i.
-        
-        Printing to the selected-output files is controlled 
-        by three identifiers. PRINT; -selected_output true/false
-        will enable/disable printing of all selected-output 
-        files. For an individual SELECTED_OUTPUT i definition,
-        -active true/false will enable/disable both 
-        SELECTED_OUTPUT i and USER_PUNCH i. Again for 
-        SELECTED_OUTPUT i, -user_punch true/false will enable/
-        disable the USER_PUNCH i data (rarely used).
-        
-        If SELECTED_OUTPUT i has been defined, a new data block
-        of SELECTED_OUTPUT i will retain the previous definition
-        if only -active and (or) -user_punch are defined. Defining
-        any other identifier will cause the old definition
-        to be removed and its file closed; the data for 
-        SELECTED_OUTPUT i will be defined entirely by the new 
-        data block. 
+	    
+	    Printing to the selected-output files is controlled 
+	    by three identifiers. PRINT; -selected_output true/false
+	    will enable/disable printing of all selected-output 
+	    files. For an individual SELECTED_OUTPUT i definition,
+	    -active true/false will enable/disable both 
+	    SELECTED_OUTPUT i and USER_PUNCH i. Again for 
+	    SELECTED_OUTPUT i, -user_punch true/false will enable/
+	    disable the USER_PUNCH i data (rarely used).
+	    
+	    If SELECTED_OUTPUT i has been defined, a new data block
+	    of SELECTED_OUTPUT i will retain the previous definition
+	    if only -active and (or) -user_punch are defined. Defining
+	    any other identifier will cause the old definition
+	    to be removed and its file closed; the data for 
+	    SELECTED_OUTPUT i will be defined entirely by the new 
+	    data block. 
 
-        --------
-        svn 7962
-        --------
-        
-        Database modifications:
-        
-        pitzer.dat: Parameters have been reordered to alphabetical order.
+	    --------
+	    svn 7962
+	    --------
+	    
+	    Database modifications:
+	    
+	    pitzer.dat: Parameters have been reordered to alphabetical order.
 
-        phreeqc.dat and Amm.dat: Vm refit for aqueous species Na+, CO3-2, SO4-2, NO3-, 
-        HCO3-, NaCO3-, NaHCO3, NaSO4, KSO4. Analytical expression adjusted for gypsum, 
-        anhydrite, and sylvite (delta H).        
-        
-        --------
-        svn 7916
-        --------
-        
-        Addition of a temperature-dependent pressure correction for the Debye-Hueckel term
+	    phreeqc.dat and Amm.dat: Vm refit for aqueous species Na+, CO3-2, SO4-2, NO3-, 
+	    HCO3-, NaCO3-, NaHCO3, NaSO4, KSO4. Analytical expression adjusted for gypsum, 
+	    anhydrite, and sylvite (delta H).        
+	    
+	    --------
+	    svn 7916
+	    --------
+	    
+	    Addition of a temperature-dependent pressure correction for the Debye-Hueckel term
 	for the Pitzer formulation. An empirical, temperature-dependent pressure correction
 	has been introduced in the Debye-Hueckel part of Pitzer's equation for gamma
 	(activity coefficient), which lets the factor B vary from 1.2 to 1. Pitzer defined
 	this number to be 1.2 for all pressures and temperatures.
-        
-        For monovalent species the correction is:
+	    
+	    For monovalent species the correction is:
 	     pap = (7e-5 + 1.93e-9 * (TK - 250)^ 2.0) * patm_x
 	For divalent species the correction is:
 	     pap = (9.65e-10 * (TK - 263)^ 2.773) * (patm_x^0.623)
@@ -3030,33 +3038,33 @@ Version 3.1.1: December 6, 2013
 	     F = = -A0 * (DI / (1.0 + B * DI) + 2.0 * log(1.0 + B * DI) / B)
 	where DI is the square root of the ionic strength.
 
-        --------
-        svn 7972
-        --------
-        
-        A revised version of the manual is now  distributed as a
+	    --------
+	    svn 7972
+	    --------
+	    
+	    A revised version of the manual is now  distributed as a
 	compiled HTML file (phreeqc3.chm). It has corrections and
 	new features highlighted in forest green.        
-        
-        --------
-        svn 7920
-        --------
-        
-        GAS_PHASE processing was incorrect for fixe-volume gas with
-        multiple components. The wrong number of moles of gas 
-        some gas components was calculated.
+	    
+	    --------
+	    svn 7920
+	    --------
+	    
+	    GAS_PHASE processing was incorrect for fixe-volume gas with
+	    multiple components. The wrong number of moles of gas 
+	    some gas components was calculated.
 	
-        --------
-        svn 7896
-        --------
-        
-        The manual wording was wrong or confusing in some places
+	    --------
+	    svn 7896
+	    --------
+	    
+	    The manual wording was wrong or confusing in some places
 	regarding the difference between fugacity (F) and
 	(partial) pressure (P) of a gas. For ideal gases, P = F.
 	However for Peng-Robinson gases F = P * phi / 1 atm
 	(unitless).
-        
-        In EQUILIBRIUM_PHASES, the target saturation index for a
+	    
+	    In EQUILIBRIUM_PHASES, the target saturation index for a
 	gas is log10(P). In SELECTED_OUTPUT -saturation_index, for
 	gases, the value printed will be the fugacity. For Basic
 	functions SI and SR, the values are based on the fugacity.
@@ -3067,128 +3075,128 @@ Version 3.1.1: December 6, 2013
 	the SI for a gas is its fugacity. However, for
 	Peng-Robinson gases, P and phi are appended to the
 	output line.
-        
-        --------
-        svn 7884
-        --------
-        IPHREEQC: added a Basic function, CALLBACK, which
-        allows data be passed to and from the calling
-        program. The new IPhreeqc method is 
-        
-        for C,
-        iresult = SetBasicCallback(ID, function name, cookie)
-        
-        and for Fortran,
-        iresult = SetBasicFortranCallback(ID, function name)
-        
-        The two methods are necessary because arguments
-        are handled differenctly between C and Fortran.
-        The void pointer cookie in the C callback can be 
-        used to allow the user-defined callback function 
-        to find necessary data.
-        
-        The user-defined function for C must be of the form
-        double my_callback(double, double, const char *, void *)
-        
-        For Fortran the function must be of the form
-        double precision my_callback(double precision,
-        double precision, character(*))
-        
-        As an example, to get the current time for 
-        a calculation, the callback could be used as follows:
-        
-        Basic:
-        10 date = CALLBACK(dummy, dummy, "Year")
-        
-        Fortran after registering my_callback by using
-        SetBasicFortranCallback
-        
-        double precision function my_callback(x1, x2, string)
-        USE date_module, only: year
-        double precision x1, x2, my_callback
-        character(*) string
-        if (string .eq. "Year") then
-        	return dble(year)
-        endif
-        end
-        
-        A usage of the callback feature has been added to the
+	    
+	    --------
+	    svn 7884
+	    --------
+	    IPHREEQC: added a Basic function, CALLBACK, which
+	    allows data be passed to and from the calling
+	    program. The new IPhreeqc method is 
+	    
+	    for C,
+	    iresult = SetBasicCallback(ID, function name, cookie)
+	    
+	    and for Fortran,
+	    iresult = SetBasicFortranCallback(ID, function name)
+	    
+	    The two methods are necessary because arguments
+	    are handled differenctly between C and Fortran.
+	    The void pointer cookie in the C callback can be 
+	    used to allow the user-defined callback function 
+	    to find necessary data.
+	    
+	    The user-defined function for C must be of the form
+	    double my_callback(double, double, const char *, void *)
+	    
+	    For Fortran the function must be of the form
+	    double precision my_callback(double precision,
+	    double precision, character(*))
+	    
+	    As an example, to get the current time for 
+	    a calculation, the callback could be used as follows:
+	    
+	    Basic:
+	    10 date = CALLBACK(dummy, dummy, "Year")
+	    
+	    Fortran after registering my_callback by using
+	    SetBasicFortranCallback
+	    
+	    double precision function my_callback(x1, x2, string)
+	    USE date_module, only: year
+	    double precision x1, x2, my_callback
+	    character(*) string
+	    if (string .eq. "Year") then
+	    	return dble(year)
+	    endif
+	    end
+	    
+	    A usage of the callback feature has been added to the
 	IPhreeqc example advect for Fortran, C, and C++.
 	Additional documentation is in the .chm documentation
 	files for IPhreeqc.
 
-        --------
-        svn 7867
-        --------
-        
-        SOLUTION_MODIFY and SOLUTION_RAW were missing the 
-        -pressure identifier. It has now been added.
+	    --------
+	    svn 7867
+	    --------
+	    
+	    SOLUTION_MODIFY and SOLUTION_RAW were missing the 
+	    -pressure identifier. It has now been added.
  
-        --------
-        svn 7857
-        --------
-         
-        Trapped error when solid-solution components were
-        not defined correctly.
+	    --------
+	    svn 7857
+	    --------
+	     
+	    Trapped error when solid-solution components were
+	    not defined correctly.
  
-        --------
-        svn 7855
-        --------
-        
-        Error in pressure dependence when Pitzer or SIT 
-        aqueous model was used. The pressure dependence
-        was not calculated if the pressure was changed, 
-        but the temperature was not. 
-        
-        --------
-        svn 7829
-        --------
-        
-        Added Basic function EQUIV_FRAC that returns the
-        equivalent fraction of a surface or exchange
-        species. The three arguments are
-        (1) Species name (input),
-        (2) Equivalents of exchange or surface sites
-            per mole of the species (output),
-        (3) The name of the surface or exchange site
-            (output).
-        For example,
-        
-        10 f = EQUIV_FRAC("AlX3", eq, x$)
-        
-        f = equivalent fraction of AlX3 relative to
-            total equivalents of X sites.
-        eq = 3.0
-        x$ = "X"
-        
-        If the species name is not found to be a surface
-        or exchange species, the return value is 0,
-        the second argument is set to 0, and the third
-        argument is set to an empty string.
-        
-        Also added synonyms for Basic functions 
-        PHASE_FORMULA and SPECIES_FORMULA with trailing
-        $ signs--PHASE_FORMULA$ and SPECIES_FORMULA$. 
-        To be consistent with Basic, the functions should 
-        have $ signs because they return strings.
-        
-        
-        --------
-        svn 7828
-        --------
-        
-        Added Basic function SPECIES_FORMULA that returns the
-        stoichiometry of an aqueous, exchange, or surface 
-        species. The function returns a string: "aq" for 
-        aqueous, "ex" for exchange, "surf" for surface, 
-        and "none" if there is no species of that name.
-        The four arguments are
-        (1) the name of the species (input),
-        (2) the number of elements, including charge (output),
-        (3) an string array of element names (output),
-        (4) a number array of coefficients corresponding to the elements (output).
-        The following example:
-        
+	    --------
+	    svn 7855
+	    --------
+	    
+	    Error in pressure dependence when Pitzer or SIT 
+	    aqueous model was used. The pressure dependence
+	    was not calculated if the pressure was changed, 
+	    but the temperature was not. 
+	    
+	    --------
+	    svn 7829
+	    --------
+	    
+	    Added Basic function EQUIV_FRAC that returns the
+	    equivalent fraction of a surface or exchange
+	    species. The three arguments are
+	    (1) Species name (input),
+	    (2) Equivalents of exchange or surface sites
+	        per mole of the species (output),
+	    (3) The name of the surface or exchange site
+	        (output).
+	    For example,
+	    
+	    10 f = EQUIV_FRAC("AlX3", eq, x$)
+	    
+	    f = equivalent fraction of AlX3 relative to
+	        total equivalents of X sites.
+	    eq = 3.0
+	    x$ = "X"
+	    
+	    If the species name is not found to be a surface
+	    or exchange species, the return value is 0,
+	    the second argument is set to 0, and the third
+	    argument is set to an empty string.
+	    
+	    Also added synonyms for Basic functions 
+	    PHASE_FORMULA and SPECIES_FORMULA with trailing
+	    $ signs--PHASE_FORMULA$ and SPECIES_FORMULA$. 
+	    To be consistent with Basic, the functions should 
+	    have $ signs because they return strings.
+	    
+	    
+	    --------
+	    svn 7828
+	    --------
+	    
+	    Added Basic function SPECIES_FORMULA that returns the
+	    stoichiometry of an aqueous, exchange, or surface 
+	    species. The function returns a string: "aq" for 
+	    aqueous, "ex" for exchange, "surf" for surface, 
+	    and "none" if there is no species of that name.
+	    The four arguments are
+	    (1) the name of the species (input),
+	    (2) the number of elements, including charge (output),
+	    (3) an string array of element names (output),
+	    (4) a number array of coefficients corresponding to the elements (output).
+	    The following example:
+	    
 10   name$ = "AlX3"        
 20   ty$ = SPECIES_FORMULA(name$, count_s, elt$, coef)
 20   print pad(name$, 15), ty$
@@ -3199,20 +3207,20 @@ Version 3.1.1: December 6, 2013
 	Produces the following output:
 	
 AlX3            ex 
-      Al        1 
-      X         3 
-      charge     0 	
+	  Al        1 
+	  X         3 
+	  charge     0 	
 	
-        --------
-        svn 7781
-        --------
-        
-        Basic function SYS("phases",...) returned 0.0, rather
+	    --------
+	    svn 7781
+	    --------
+	    
+	    Basic function SYS("phases",...) returned 0.0, rather
 	than the maximum saturation index if the maximum
 	saturation index was less than zero. Now returns the
 	maximum saturation index even if it is less than zero.
-        
-        Added new Basic function STR_E$(x, w, d) that produces
+	    
+	    Added new Basic function STR_E$(x, w, d) that produces
 	a string with exponential format from a number with a
 	given width (w) and number of decimal places (d). w is
 	the minimum width of the string. The string is padded
@@ -3224,11 +3232,11 @@ AlX3            ex
 	
 	   1.23457e+005
 	
-        --------
-        svn 7766
-        --------
-        
-        Added new Basic function STR_F$(x, w, d) that produces
+	    --------
+	    svn 7766
+	    --------
+	    
+	    Added new Basic function STR_F$(x, w, d) that produces
 	a string from a number with a given width (w) and
 	number of decimal places (d). w is the minimum width of
 	the string. The string is padded with spaces to the
@@ -3240,33 +3248,33 @@ AlX3            ex
 	
 	   123456.78900
 	
-        --------
-        svn 7763
-        --------
-        
-        Fixed bug with isotopes. Moles and molalities were
+	    --------
+	    svn 7763
+	    --------
+	    
+	    Fixed bug with isotopes. Moles and molalities were
 	incorrect if the mass of water in the SOLUTION was not
 	1.0.
 
 
 Version 3.0.6: June 4, 2013
-        --------
-        svn 7757
-        --------
-        
-        Fixed bug introduced in version 3.0.5 if two DELETE
+	    --------
+	    svn 7757
+	    --------
+	    
+	    Fixed bug introduced in version 3.0.5 if two DELETE
 	keywords were used in a run. Fixed a bug with fixed-
 	pressure gas, where the volume was 1.0 even when no
 	moles of gas were present in the gas phase. Minor
 	optimizations for initialization of Peng-Robinson gas
 	data.
-        
+	    
 Version 3.0.5: May 31, 2013
-        --------
-        svn 7748
-        --------
-        
-        Optimizations for equilibrium phases, using pointers
+	    --------
+	    svn 7748
+	    --------
+	    
+	    Optimizations for equilibrium phases, using pointers
 	instead of lookup function. Other optimizations for
 	SURFACE calculations to limit uses of std::map find,
 	eliminate strcmps, and skip inverse setup when not
@@ -3275,42 +3283,42 @@ Version 3.0.5: May 31, 2013
 	Removed lower limit on ionic strength.
 
 Version 3.0.4: May 14, 2013
-        --------
-        svn 7703
-        --------
-        Fixed bug in PhreeqcI that caused no warnings to be 
-        included in the output file.
+	    --------
+	    svn 7703
+	    --------
+	    Fixed bug in PhreeqcI that caused no warnings to be 
+	    included in the output file.
 
-        --------
-        svn 7677
-        --------
-        Gas-phase volume was not correct in SELECTED_OUTPUT
-        -gas printout for Peng-Robinson calculations.
+	    --------
+	    svn 7677
+	    --------
+	    Gas-phase volume was not correct in SELECTED_OUTPUT
+	    -gas printout for Peng-Robinson calculations.
 	
-        --------
-        svn 7677
-        --------
-        Added KIN_TIME Basic function, which gives the
-        time interval in seconds of the last kinetic 
-        integration. KIN_DELTA("xxx")/KIN_TIME will give
-        the average rate over the time interval for 
-        reaction xxx.
-        
-        For example,
-        
-        KINETICS
-        Calcite
-        	-m 1
-        -step  864 8640
-        
-        KIN_TIME will return 864 after the first
-        step and 8640 after the second. The result of
-        KIN_TIME will be the same whether INCREMENTAL_
-        REACTIONS is true or false (although TOTAL_
-        TIME will differ).
-        
+	    --------
+	    svn 7677
+	    --------
+	    Added KIN_TIME Basic function, which gives the
+	    time interval in seconds of the last kinetic 
+	    integration. KIN_DELTA("xxx")/KIN_TIME will give
+	    the average rate over the time interval for 
+	    reaction xxx.
+	    
+	    For example,
+	    
+	    KINETICS
+	    Calcite
+	    	-m 1
+	    -step  864 8640
+	    
+	    KIN_TIME will return 864 after the first
+	    step and 8640 after the second. The result of
+	    KIN_TIME will be the same whether INCREMENTAL_
+	    REACTIONS is true or false (although TOTAL_
+	    TIME will differ).
+	    
 
-       
+	   
 Version 3.0.3: April 30, 2013
 
 	Fixed errors in GAS_PHASE, -fixed_pressure used the
@@ -3382,20 +3390,20 @@ Version 3.0.0: February 1, 2013
 ------------------------------------------------------------
 Version 2.18.2: April  9, 2011
 ------------------------------------------------------------ 
-        --------
-        svn 5471
-        --------
-        Added PHASE_FORMULA and LIST_S_S Basic functions.
-        
-        PHASE_FORMULA returns a string value with the 
-        chemical formula for the phase as defined in 
-        PHASES data. If 4 arguments are provide, a list 
-        of the elements and stoichiometric coefficients for 
-        elements are returned.
-        
-        USER_PRINT
-        10 min$ = "Calcite"
-        20 form$ = PHASE_FORMULA(min$)
+	    --------
+	    svn 5471
+	    --------
+	    Added PHASE_FORMULA and LIST_S_S Basic functions.
+	    
+	    PHASE_FORMULA returns a string value with the 
+	    chemical formula for the phase as defined in 
+	    PHASES data. If 4 arguments are provide, a list 
+	    of the elements and stoichiometric coefficients for 
+	    elements are returned.
+	    
+	    USER_PRINT
+	    10 min$ = "Calcite"
+	    20 form$ = PHASE_FORMULA(min$)
 	30 print min$, form$
 	40 form$ = PHASE_FORMULA(min$, count, elts$, coefs)
 	50 for i = 1 to count
@@ -3409,88 +3417,88 @@ Calcite CaCO3
 	Ca                              1 
 	O                               3 
 
-        LIST_S_S returns the sum of moles of all components
-        in a specified solid solution. Lists of the components
-        and the number of moles of each component are also
-        returned. 
+	    LIST_S_S returns the sum of moles of all components
+	    in a specified solid solution. Lists of the components
+	    and the number of moles of each component are also
+	    returned. 
 
    
 	SOLID_SOLUTIONS 1
 	Calcite_s_s
-           -comp Calcite 0.01
-           -comp Smithsonite 0.001
-           -comp Strontianite 0.02
+	       -comp Calcite 0.01
+	       -comp Smithsonite 0.001
+	       -comp Strontianite 0.02
 	USER_PRINT
-        10 name$ = "Calcite_s_s"
+	    10 name$ = "Calcite_s_s"
 	20 total = LIST_S_S(name$, count, comp$, moles)
 	30 print PAD(name$, 20), total
 	40 for i = 1 to count
 	50 print "   ", PAD(comp$[i], 20), moles[i], moles[i]/total
 	60 next i
 
-        This example produces the following output:
-        
+	    This example produces the following output:
+	    
 Calcite_s_s           3.0876e-002 
-    Calcite               9.9316e-003  3.2166e-001 
-    Smithsonite           9.6666e-004  3.1308e-002 
-    Strontianite          1.9978e-002  6.4704e-001 
-    
-        --------
-        svn 5455
-        --------
-        REACTION_MODIFY keyword was added to the modules. Previously,
-        REACTION_MODIFY was not recognized as a keyword.
-        
-        --------
-        svn 5453
-        --------     
-        Fixed bug with in READ_SOLUTION_RAW. A read error occurred
-        when -isotopes was encountered.
-        
-        --------
-        svn 5448
-        -------- 
-        Reading of default user number, but specified description
-        was in error under some conditions.
+	Calcite               9.9316e-003  3.2166e-001 
+	Smithsonite           9.6666e-004  3.1308e-002 
+	Strontianite          1.9978e-002  6.4704e-001 
+	
+	    --------
+	    svn 5455
+	    --------
+	    REACTION_MODIFY keyword was added to the modules. Previously,
+	    REACTION_MODIFY was not recognized as a keyword.
+	    
+	    --------
+	    svn 5453
+	    --------     
+	    Fixed bug with in READ_SOLUTION_RAW. A read error occurred
+	    when -isotopes was encountered.
+	    
+	    --------
+	    svn 5448
+	    -------- 
+	    Reading of default user number, but specified description
+	    was in error under some conditions.
  
-        --------
-        svn 5431
-        --------  
-        RUN_CELLS was rewritten to perform multiple calculations
-        if multiple steps are defined in REACTION, REACTION_TEMPERATURE,
-        or KINETICS. It now operates in the same way that a 
-        series of USE and SAVES would operate. Previously, only
-        one step of a series of reaction steps was taken. If a 
-        time step is provided in RUN_CELLS for kinetic reactions and
-        nmax is the maximum number of steps defined for REACTION,
-        REACTION_TEMPERATURE, and KINETICS, the time step is divided 
-        into nmax equal increments. It is equivalent to the following
-        definition in kinetics: -step time_step in nmax steps.
-        
-        --------
-        svn 5324
-        --------   
-        Modified solution method for solid solutions so that
-        mole transfers were limited to the total amount
-        available in the system.
-        
+	    --------
+	    svn 5431
+	    --------  
+	    RUN_CELLS was rewritten to perform multiple calculations
+	    if multiple steps are defined in REACTION, REACTION_TEMPERATURE,
+	    or KINETICS. It now operates in the same way that a 
+	    series of USE and SAVES would operate. Previously, only
+	    one step of a series of reaction steps was taken. If a 
+	    time step is provided in RUN_CELLS for kinetic reactions and
+	    nmax is the maximum number of steps defined for REACTION,
+	    REACTION_TEMPERATURE, and KINETICS, the time step is divided 
+	    into nmax equal increments. It is equivalent to the following
+	    definition in kinetics: -step time_step in nmax steps.
+	    
+	    --------
+	    svn 5324
+	    --------   
+	    Modified solution method for solid solutions so that
+	    mole transfers were limited to the total amount
+	    available in the system.
+	    
 ------------------------------------------------------------
 Version 2.18.0: April  9, 2011
 ------------------------------------------------------------  
 
-        --------
-        svn 5281
-        -------- 
-        If SOLUTION_MODIFY is used to change a total for an element,
-        the activities for the master species of the element are
-        automatically updated by the ratio of the new total to the 
-        old total, unless activities are specifically set for the
-        element with -activities. All valence states of redox elements
-        are adjusted.
+	    --------
+	    svn 5281
+	    -------- 
+	    If SOLUTION_MODIFY is used to change a total for an element,
+	    the activities for the master species of the element are
+	    automatically updated by the ratio of the new total to the 
+	    old total, unless activities are specifically set for the
+	    element with -activities. All valence states of redox elements
+	    are adjusted.
 
-        --------
-        svn 5270
-        --------
+	    --------
+	    svn 5270
+	    --------
 	Added logic to update estimates of log activity when
 	modifying totals in SOLUTION_MODIFY. The initial 
 	guesses for activities are adjusted proportionally
@@ -3508,82 +3516,82 @@ Version 2.18.0: April  9, 2011
 	a given set of equations and, consequently, should
 	lessen the total CPU time for a simulation.
 	
-        --------
-        svn 4897
-        --------
-        Added capability to include files within the input
-        file. Files included in include files are also 
-        included. Files are included verbatim and need not
-        contain complete keyword datablocks; however, the
-        combination of included files must result in a
-        legal PHREEQC input file. Files are included as
-        simulations are proceeding, so it is possible to
-        write a file at one point of a run that is included
-        later in the same run. Included files can contain
-        INCLUDE$ directives.
-        
-        SOLUTION
-        INCLUDE$ file_name
-        END
-        
-        where "file_name" contains:
-        EQUILIBRIUM_PHASES
-        	Calcite 0 10
-        
-        is the same as a single file with 
-        SOLUTION
-        EQUILIBRIUM_PHASES
-        	Calcite 0 10
-        END
-        
-        --------
-        svn 4856
-        --------
-        Revised logic of searching pitzer parameters so that
-        order of ions in a parameter definition does not 
-        matter. 
-        
-        --------
-        svn 4823
-        --------
-        Added -cells to DUMP and DELETE; cell option to COPY.
-        Example:
-        
-        COPY cell 1 4
-        COPY cell 1 5-10
-        DUMP 
-         	-cell 1 2-3  10
-        DELETE
-        	-cell 1-3 4 8-10
-        
-        COPY cell n range
-        
-        The cell option of the COPY keyword causes all reactants
-        defined with identifying number n to be copied to a single 
-        range of numbers. The range of numbers can be a single 
-        number or a range of numbers given by an integer, a 
-        hyphen, and an integer, with no intervening spaces.
-        
-        DUMP
-        	-cell list
-        
-        The  -cell option writes _RAW formatted output to a 
-        specified file(see below for more details) for each 
-        reactant that is defined in the list.
-        
-        DUMP
-        	-cell list
-        The -cell deletes from memory all reactants that are 
-        defined with identifying numbers in the list.
-        
-        The list of numbers for DUMP and DELETE are
-        more flexible than for COPY. A list of ranges can be 
-        given for DUMP and DELETE, where each element of 
-        the list can be a single number or a range of numbers
-        defined by an integer, a hyphen, and an ingeger, with 
-        no intervening spaces. 
-        
-        --------
+	    --------
+	    svn 4897
+	    --------
+	    Added capability to include files within the input
+	    file. Files included in include files are also 
+	    included. Files are included verbatim and need not
+	    contain complete keyword datablocks; however, the
+	    combination of included files must result in a
+	    legal PHREEQC input file. Files are included as
+	    simulations are proceeding, so it is possible to
+	    write a file at one point of a run that is included
+	    later in the same run. Included files can contain
+	    INCLUDE$ directives.
+	    
+	    SOLUTION
+	    INCLUDE$ file_name
+	    END
+	    
+	    where "file_name" contains:
+	    EQUILIBRIUM_PHASES
+	    	Calcite 0 10
+	    
+	    is the same as a single file with 
+	    SOLUTION
+	    EQUILIBRIUM_PHASES
+	    	Calcite 0 10
+	    END
+	    
+	    --------
+	    svn 4856
+	    --------
+	    Revised logic of searching pitzer parameters so that
+	    order of ions in a parameter definition does not 
+	    matter. 
+	    
+	    --------
+	    svn 4823
+	    --------
+	    Added -cells to DUMP and DELETE; cell option to COPY.
+	    Example:
+	    
+	    COPY cell 1 4
+	    COPY cell 1 5-10
+	    DUMP 
+	     	-cell 1 2-3  10
+	    DELETE
+	    	-cell 1-3 4 8-10
+	    
+	    COPY cell n range
+	    
+	    The cell option of the COPY keyword causes all reactants
+	    defined with identifying number n to be copied to a single 
+	    range of numbers. The range of numbers can be a single 
+	    number or a range of numbers given by an integer, a 
+	    hyphen, and an integer, with no intervening spaces.
+	    
+	    DUMP
+	    	-cell list
+	    
+	    The  -cell option writes _RAW formatted output to a 
+	    specified file(see below for more details) for each 
+	    reactant that is defined in the list.
+	    
+	    DUMP
+	    	-cell list
+	    The -cell deletes from memory all reactants that are 
+	    defined with identifying numbers in the list.
+	    
+	    The list of numbers for DUMP and DELETE are
+	    more flexible than for COPY. A list of ranges can be 
+	    given for DUMP and DELETE, where each element of 
+	    the list can be a single number or a range of numbers
+	    defined by an integer, a hyphen, and an ingeger, with 
+	    no intervening spaces. 
+	    
+	    --------
 	svn 4816
 	--------
 	Added compile capability to use #include file_name
@@ -3660,7 +3668,7 @@ Version 2.18.0: April  9, 2011
 	  -count_temps        3
 	  -equal_increments   1
 	  -temps              
-    		25 45 
+			25 45 
 	
 	--------
 	
@@ -3772,9 +3780,9 @@ SOLUTION_MODIFY       1
   -total_o           55.506216800086                   (*)
   -cb                -3.6579285790756e-010             (*)
   -totals                                               
-    Cl   0.0010000000000003                            (*)
-    H(0)   1.4155655514601e-025                        (*)
-    Na   0.0010000000000003                            (*)
+	Cl   0.0010000000000003                            (*)
+	H(0)   1.4155655514601e-025                        (*)
+	Na   0.0010000000000003                            (*)
   -Isotopes
   -pH                7
   -pe                4
@@ -3783,40 +3791,40 @@ SOLUTION_MODIFY       1
   -mass_water        1
   -total_alkalinity  3.6579283856577e-010
   -activities
-    Cl   -3.0155266404974
-    E   -4
-    H(0)   -25.15
-    Na   -3.0153891985103
-    O(0)   -42.080029535586
+	Cl   -3.0155266404974
+	E   -4
+	H(0)   -25.15
+	Na   -3.0153891985103
+	O(0)   -42.080029535586
   -gammas
 EQUILIBRIUM_PHASES_MODIFY       1                      
   -eltList       
-    Ba   1
-    O   4
-    S   1
+	Ba   1
+	O   4
+	S   1
   -component                                           *
-    -name                  Barite
-      -si                    0                         *
-      -moles                 10                        *
-      -delta                 0
-      -initial_moles         0                         
-      -force_equality        0
-      -dissolve_only         0
-      -precipitate_only      0
+	-name                  Barite
+	  -si                    0                         *
+	  -moles                 10                        *
+	  -delta                 0
+	  -initial_moles         0                         
+	  -force_equality        0
+	  -dissolve_only         0
+	  -precipitate_only      0
 EXCHANGE_MODIFY       1                                
   -pitzer_exchange_gammas 1
   -component
-    -formula               X
-      -totals
-        Na   1.0000000058717                           (*)
-        X   1.0000000058717                            (*)
-      -charge_balance        0
-      -moles                 0
-      -la                    3.0000000302372
-      -phase_proportion      0
-      -formula_z             0
-      -formula_totals
-        X   1
+	-formula               X
+	  -totals
+	    Na   1.0000000058717                           (*)
+	    X   1.0000000058717                            (*)
+	  -charge_balance        0
+	  -moles                 0
+	  -la                    3.0000000302372
+	  -phase_proportion      0
+	  -formula_z             0
+	  -formula_totals
+	    X   1
 SURFACE_MODIFY       1 .
   -type 2
   -dl_type 0
@@ -3828,50 +3836,50 @@ SURFACE_MODIFY       1 .
   -DDL_limit 0.8
   -transport 0
   -component
-    -formula               Hfo_s
-      -formula_z             0
-      -moles                 0
-      -la                    -0.11486188676541
-      -charge_balance        3.7853465372651e-005
-      -phase_proportion      0
-      -Dw                    0
-      -formula_totals
-        Hfo_s   0.01                                    
-      -totals
-        H   0.01003785346547                           (*)
-        Hfo_s   0.010000000000097                      (*)
-        O   0.010000000000097                          (*)
+	-formula               Hfo_s
+	  -formula_z             0
+	  -moles                 0
+	  -la                    -0.11486188676541
+	  -charge_balance        3.7853465372651e-005
+	  -phase_proportion      0
+	  -Dw                    0
+	  -formula_totals
+	    Hfo_s   0.01                                    
+	  -totals
+	    H   0.01003785346547                           (*)
+	    Hfo_s   0.010000000000097                      (*)
+	    O   0.010000000000097                          (*)
   -charge_component 
-    -name                  Hfo
-      -specific_area         600
-      -grams                 1
-      -charge_balance        3.7853465372651e-005      (*)
-      -mass_water            0
-      -la_psi                0.55146269389617
-      -la_psi1               0
-      -la_psi2               0
-      -capacitance0          1
-      -capacitance1          5
-      -diffuse_layer_totals
+	-name                  Hfo
+	  -specific_area         600
+	  -grams                 1
+	  -charge_balance        3.7853465372651e-005      (*)
+	  -mass_water            0
+	  -la_psi                0.55146269389617
+	  -la_psi1               0
+	  -la_psi2               0
+	  -capacitance0          1
+	  -capacitance1          5
+	  -diffuse_layer_totals
 SOLID_SOLUTIONS_MODIFY       1 
   -solid_solution
-    -name                  Calcite
-      -a0                    0
-      -a1                    0
-      -ag0                   0
-      -ag1                   0
-      -miscibility           0
-      -xb1                   0.0
-      -xb2                   0.0
-      -component             
-        calcite   0.1                                  *
-        siderite   0.001                               *
+	-name                  Calcite
+	  -a0                    0
+	  -a1                    0
+	  -ag0                   0
+	  -ag1                   0
+	  -miscibility           0
+	  -xb1                   0.0
+	  -xb2                   0.0
+	  -component             
+	    calcite   0.1                                  *
+	    siderite   0.001                               *
 GAS_PHASE_MODIFY       1 
   -type               0
   -total_p            1
   -volume             1
   -component
-    CO2(g)   1.4305508698401e-005                      *
+	CO2(g)   1.4305508698401e-005                      *
 KINETICS_MODIFY      1 
   -step_divide       1
   -rk                1
@@ -3880,19 +3888,19 @@ KINETICS_MODIFY      1
   -cvode_steps       100
   -cvode_order       5
   -component
-    -rate_name             Calcite
-      -tol                   1e-008
-      -m                     0.9999999999991           *
-      -m0                    1
-      -moles                 8.9805940461929e-013
-      -namecoef
-        CaCO3   1
-      -d_params
-        1 1 1 1                                        *
+	-rate_name             Calcite
+	  -tol                   1e-008
+	  -m                     0.9999999999991           *
+	  -m0                    1
+	  -moles                 8.9805940461929e-013
+	  -namecoef
+	    CaCO3   1
+	  -d_params
+	    1 1 1 1                                        *
   -totals         
-    C   8.9801193858101e-013
-    Ca   8.9801193858101e-013
-    O   2.694035815743e-012
+	C   8.9801193858101e-013
+	Ca   8.9801193858101e-013
+	O   2.694035815743e-012
   -steps                 	
 	
 	--------
@@ -4128,10 +4136,10 @@ KINETICS_MODIFY      1
 ------------------------------------------------------------
 Version 2.18.3: April  10, 2011
 ------------------------------------------------------------         
-        --------
-        svn 5570
-        -------- 
-        If -high_precision is set to true in SELECTED_OUTPUT,
+	    --------
+	    svn 5570
+	    -------- 
+	    If -high_precision is set to true in SELECTED_OUTPUT,
 	convergence tolerance is set to 1e-12. If 
 	-high_precision is set to false, convergence tolerance
 	is not changed. KNOBS; -convergence_tolerance sets the
@@ -4139,78 +4147,78 @@ Version 2.18.3: April  10, 2011
 	definition (-high_precision true or
 	-convergence_tolerance) takes precedence for a
 	calculation.
-        
+	    
 ------------------------------------------------------------
 Version 2.18.0: April  9, 2011
 ------------------------------------------------------------        
-        --------
-        svn 5212
-        --------
-        Added gfm (gram formula mass) as a synonym to gfw in 
-        reading concentration data for SOLUTION.
-        
-        S(6)  1 gfm 96
-        
-        is equivalent to
-        
-        S(6)  1 gfw 96.
+	    --------
+	    svn 5212
+	    --------
+	    Added gfm (gram formula mass) as a synonym to gfw in 
+	    reading concentration data for SOLUTION.
+	    
+	    S(6)  1 gfm 96
+	    
+	    is equivalent to
+	    
+	    S(6)  1 gfw 96.
 
-        --------
-        svn 5170
-        --------
-        Added ceil and floor Basic functions. Ceil(x) is the 
-        smallest integer greater than or equal to x. Floor(x)
-        is the largest integer less than or equal to x. Note
-        that all numbers in Basic are of type double in C. 
-        
-        USER_PRINT
-        10 print ceil(2.8), floor(2.8), ceil(-2.8), floor(-2.8)  
-        
-        This USER_PRINT Basic program has the following output:
-        
-        3            2           -2           -3 
+	    --------
+	    svn 5170
+	    --------
+	    Added ceil and floor Basic functions. Ceil(x) is the 
+	    smallest integer greater than or equal to x. Floor(x)
+	    is the largest integer less than or equal to x. Note
+	    that all numbers in Basic are of type double in C. 
+	    
+	    USER_PRINT
+	    10 print ceil(2.8), floor(2.8), ceil(-2.8), floor(-2.8)  
+	    
+	    This USER_PRINT Basic program has the following output:
+	    
+	    3            2           -2           -3 
 
 
-        --------
-        svn 4988
-        --------
-        Added EOL$ Basic function. EOL$ is the end of line
-        character for whatever operating system you are
-        running. 
-        
-        USER_PRINT
-        10 PRINT "line 1"+EOL$+"line 2"+EOL$
-        
-        The result of this USER_PRINT is
-        
-        line 1
+	    --------
+	    svn 4988
+	    --------
+	    Added EOL$ Basic function. EOL$ is the end of line
+	    character for whatever operating system you are
+	    running. 
+	    
+	    USER_PRINT
+	    10 PRINT "line 1"+EOL$+"line 2"+EOL$
+	    
+	    The result of this USER_PRINT is
+	    
+	    line 1
 	line 2
-       
-        --------
-        svn 4942
-        --------
-        Added additional parameter in PRINT for status. Writing
-        the status line to the screen can slow calculations
-        substantially under some conditions.
-        
-        PRINT
-        -status (t|f|n)
-        
-        t--Print status line.
-        f--Do not print status line.
-        n--Print status line every n milliseconds.
-        
-        -status 1000 would print the status line every 
-        second.
-        
-        --------
-        svn 4830
-        --------
-        Changed default for exchange species activity
-        coefficients to be equal to the Pitzer
-        aqueous activity coefficients when using Pitzer
-        aqueous model. Default is
-        -pitzer_exchange_gammas true.
+	   
+	    --------
+	    svn 4942
+	    --------
+	    Added additional parameter in PRINT for status. Writing
+	    the status line to the screen can slow calculations
+	    substantially under some conditions.
+	    
+	    PRINT
+	    -status (t|f|n)
+	    
+	    t--Print status line.
+	    f--Do not print status line.
+	    n--Print status line every n milliseconds.
+	    
+	    -status 1000 would print the status line every 
+	    second.
+	    
+	    --------
+	    svn 4830
+	    --------
+	    Changed default for exchange species activity
+	    coefficients to be equal to the Pitzer
+	    aqueous activity coefficients when using Pitzer
+	    aqueous model. Default is
+	    -pitzer_exchange_gammas true.
 
 
 ------------------------------------------------------------
@@ -4221,23 +4229,23 @@ Version 2.17.5: September  7, 2010
 Version 2.17.4: September  2, 2010
 ------------------------------------------------------------
 
-        --------
-        svn 4771
-        --------
-        Added synonyms to TOTMOLE: TOTMOL, TOTMOLES
-        
+	    --------
+	    svn 4771
+	    --------
+	    Added synonyms to TOTMOLE: TOTMOL, TOTMOLES
+	    
 ------------------------------------------------------------
 Version 2.17.3: August 12, 2010
 ------------------------------------------------------------
 
-        --------
-        svn 4191
-        --------
-        Added new Basic functions:
-        
-        10 total_Ca_in_moles = TOTMOLE("Ca")
-        
-        TOTMOLE provides the total number of moles of an element
+	    --------
+	    svn 4191
+	    --------
+	    Added new Basic functions:
+	    
+	    10 total_Ca_in_moles = TOTMOLE("Ca")
+	    
+	    TOTMOLE provides the total number of moles of an element
 	or element valence state in solution. Special values are
 	"water", which gives number of moles of water, and
 	"charge", which gives total equivalents of charge
@@ -4245,1140 +4253,1140 @@ Version 2.17.3: August 12, 2010
 	CHARGE_BALANCE). In contrast, the Basic function TOT
 	returns moles per kilogram of water, or equivalents per
 	kilogram of water for TOT("charge").
-        
-        10 O18_permil = ISO("[18O]")
-        
-       
-        ISO gives an isotopic composition in the input units for
+	    
+	    10 O18_permil = ISO("[18O]")
+	    
+	   
+	    ISO gives an isotopic composition in the input units for
 	an isotope--permil, pmc, or TU in current version of
 	iso.dat. The string argument can be an isotope name, or
 	any item defined in the ISOTOPE_RATIOS data block, For
 	example, ISO("R(13C)_Calcite") will return the carbon-13
 	composition of the calcite solid solution in permil
 	because of the definitions in iso.dat.
-        
-        10 D_units$ = ISO_UNITS("D")
-        
-        ISO_UNITS gives the input units for the isotope, D_units$ =
+	    
+	    10 D_units$ = ISO_UNITS("D")
+	    
+	    ISO_UNITS gives the input units for the isotope, D_units$ =
 	"permil" in the example. The string argument can be an
 	isotope name or an item defined in the ISOTOPE_RATIOS data
 	block as explained for the Basic function ISO.
-        
+	    
 ------------------------------------------------------------
 Version 2.17.0: February 25, 2010
 ------------------------------------------------------------
 
-        --------
-        svn 4006
-        --------
+	    --------
+	    svn 4006
+	    --------
 
-        Changed the calculation of Specific Conductance (SC, uS/cm)
-        to be for the actual temperature of the SOLUTION (in output
-        and in BASIC function SC).
-        Previous versions calculated SC for 25 °C, whereas the
-        complexation model is done at the actual temperature.
-        To obtain SC at 25 °C, use keyword REACTION_TEMPERATURE,
-        for example:
-        
-           SOLUTION 1; K 1; Cl 1; -temp 99
-           REACTION_TEMPERATURE; 25
-           END
-           
-        The following example prints to the selected output
-        file the equivalent conductance in (mmho/cm / eq/L) at
-        20 degrees C for a 1:1 chloride salt solution:
+	    Changed the calculation of Specific Conductance (SC, uS/cm)
+	    to be for the actual temperature of the SOLUTION (in output
+	    and in BASIC function SC).
+	    Previous versions calculated SC for 25 °C, whereas the
+	    complexation model is done at the actual temperature.
+	    To obtain SC at 25 °C, use keyword REACTION_TEMPERATURE,
+	    for example:
+	    
+	       SOLUTION 1; K 1; Cl 1; -temp 99
+	       REACTION_TEMPERATURE; 25
+	       END
+	       
+	    The following example prints to the selected output
+	    file the equivalent conductance in (mmho/cm / eq/L) at
+	    20 degrees C for a 1:1 chloride salt solution:
 
-        USER_PUNCH
-                -head conc eq_EC_20
-                -start
-        10 punch tot("Cl"), SC / tot("Cl") * 1e-3
-                -end
+	    USER_PUNCH
+	            -head conc eq_EC_20
+	            -start
+	    10 punch tot("Cl"), SC / tot("Cl") * 1e-3
+	            -end
 
-        where 1e-3 converts from microSiemens/cm to mmho/cm.
-        (The example given with svn 2448 multiplies SC's incorrectly
-        with the ratio of the temperatures.)
-        --------
-        svn 3986
-        --------
-        Added an option for time-substepping in multicomponent
-        diffusion (-multi_D true), keyword TRANSPORT:
-        
-        -time_step 3600 3.0  # 3 time-substeps of 1200 seconds
-         
-        This option is useful to avoid a warning about negative 
-        concentrations that may occur in MCD simulations.
-        
-        --------
-        svn 3902
-        --------
-        Added four basic functions for use only with PHAST. The
-        functions are related to the volume, porosity, and 
-        water saturation of a PHAST finite-difference cell:
-         
-        CELL_VOLUME--The total volume of the cell in liters.
-        CELL_PORE_VOLUME--The void volume of the cell in liters.
-        CELL_SATURATION--The fraction of the void volume filled
-                with water, unitless.
-        CELL_POROSITY--The porosity of the cell, equal to 
-                CELL_PORE_VOLUME / CELL_VOLUME, unitless.
-                
-                
-        For example, in a USER_PUNCH program for a PHAST run,
-        the number of moles of dissolved chloride in a cell is
-        TOT("Cl")*CELL_PORE_VOLUME for confined flow simulations.
-        More generally, the number of moles of dissolved chloride
-        is TOT("Cl")*CELL_SATURATION*CELL_PORE_VOLUME, for confined
-        or unconfined flow.
-         
-        For solids, the number of moles of calcite in the 
-        saturated part of a cell is 
-        EQUI("Calcite")*CELL_SATURATION*CELL_PORE_VOLUME. For 
-        unconfined flow, the solid reactants are distributed 
-        between the saturated and unsaturated part of a water- 
-        table cell. It is a limitation of PHAST that it is not 
-        possible to determine the amounts of solid reactants 
-        in the unsaturated part of a cell. Note that for 
-        steady-state, unconfined flow, the saturation of cells is 
-        constant and the unsaturated part of a water-table cell 
-        is never part of the active domain.
-        
-        --------
-        svn 3600
-        --------
-        A new 1/T^2 term (A5 coefficient) was added for all Pitzer-parameter 
-        temperature expressions.
-        
-        P = A0 + A1*(1/TK - 1/TR) + A2log(TK/TR) + A3*(TK-TR) +
-                A4*(TK*TK - TR*TR) + A5*(1/(TK*TK) - 1/(TR*TR))
-        
-        where TK is temperature in Kelvin. The optional A5 parameter
-        is read following A4.
+	    where 1e-3 converts from microSiemens/cm to mmho/cm.
+	    (The example given with svn 2448 multiplies SC's incorrectly
+	    with the ratio of the temperatures.)
+	    --------
+	    svn 3986
+	    --------
+	    Added an option for time-substepping in multicomponent
+	    diffusion (-multi_D true), keyword TRANSPORT:
+	    
+	    -time_step 3600 3.0  # 3 time-substeps of 1200 seconds
+	     
+	    This option is useful to avoid a warning about negative 
+	    concentrations that may occur in MCD simulations.
+	    
+	    --------
+	    svn 3902
+	    --------
+	    Added four basic functions for use only with PHAST. The
+	    functions are related to the volume, porosity, and 
+	    water saturation of a PHAST finite-difference cell:
+	     
+	    CELL_VOLUME--The total volume of the cell in liters.
+	    CELL_PORE_VOLUME--The void volume of the cell in liters.
+	    CELL_SATURATION--The fraction of the void volume filled
+	            with water, unitless.
+	    CELL_POROSITY--The porosity of the cell, equal to 
+	            CELL_PORE_VOLUME / CELL_VOLUME, unitless.
+	            
+	            
+	    For example, in a USER_PUNCH program for a PHAST run,
+	    the number of moles of dissolved chloride in a cell is
+	    TOT("Cl")*CELL_PORE_VOLUME for confined flow simulations.
+	    More generally, the number of moles of dissolved chloride
+	    is TOT("Cl")*CELL_SATURATION*CELL_PORE_VOLUME, for confined
+	    or unconfined flow.
+	     
+	    For solids, the number of moles of calcite in the 
+	    saturated part of a cell is 
+	    EQUI("Calcite")*CELL_SATURATION*CELL_PORE_VOLUME. For 
+	    unconfined flow, the solid reactants are distributed 
+	    between the saturated and unsaturated part of a water- 
+	    table cell. It is a limitation of PHAST that it is not 
+	    possible to determine the amounts of solid reactants 
+	    in the unsaturated part of a cell. Note that for 
+	    steady-state, unconfined flow, the saturation of cells is 
+	    constant and the unsaturated part of a water-table cell 
+	    is never part of the active domain.
+	    
+	    --------
+	    svn 3600
+	    --------
+	    A new 1/T^2 term (A5 coefficient) was added for all Pitzer-parameter 
+	    temperature expressions.
+	    
+	    P = A0 + A1*(1/TK - 1/TR) + A2log(TK/TR) + A3*(TK-TR) +
+	            A4*(TK*TK - TR*TR) + A5*(1/(TK*TK) - 1/(TR*TR))
+	    
+	    where TK is temperature in Kelvin. The optional A5 parameter
+	    is read following A4.
 
-        --------
-        svn 3591
-        --------        
-        Added T^2 term to analytical expressions for log k. A T^2 term
-        can now be used in the analytical expressions for any log K. 
-        The analytical expression is as follows:
-        
-        log10(K) = A1 + A2*TK + A3/TK + A4*log10(TK) + A5/TK^2 + A6*TK^2,
-        
-        where TK is in Kelvin. The A6 term is the new addition. The optional 
-        A6 parameter is read following A5.
-        
-        --------
-        svn 3485
-        --------        
-        Added the active fraction model for calculating exchanger
-        compositions described by Appelo (1994), Water Resour. Res. 30,
-        2793-2805. The active fraction model is useful for calculating
-        the decrease of selectivity when concentrations increase (more
-        specific sites being filled first). In the active fraction model,
-        log(K) of an exchange-half reaction depends on the equivalent
-        fraction on the exchanger:
+	    --------
+	    svn 3591
+	    --------        
+	    Added T^2 term to analytical expressions for log k. A T^2 term
+	    can now be used in the analytical expressions for any log K. 
+	    The analytical expression is as follows:
+	    
+	    log10(K) = A1 + A2*TK + A3/TK + A4*log10(TK) + A5/TK^2 + A6*TK^2,
+	    
+	    where TK is in Kelvin. The A6 term is the new addition. The optional 
+	    A6 parameter is read following A5.
+	    
+	    --------
+	    svn 3485
+	    --------        
+	    Added the active fraction model for calculating exchanger
+	    compositions described by Appelo (1994), Water Resour. Res. 30,
+	    2793-2805. The active fraction model is useful for calculating
+	    the decrease of selectivity when concentrations increase (more
+	    specific sites being filled first). In the active fraction model,
+	    log(K) of an exchange-half reaction depends on the equivalent
+	    fraction on the exchanger:
 
-                log(K) = log_k + a_f * (1 - x_i)
+	            log(K) = log_k + a_f * (1 - x_i)
 
-        where log_k is the log of the equilibrium constant when all the 
-                        sites are occupied by ion i,
-                a_f is an empirical coefficient, and
-                x_i is the equivalent fraction of i.
+	    where log_k is the log of the equilibrium constant when all the 
+	                    sites are occupied by ion i,
+	            a_f is an empirical coefficient, and
+	            x_i is the equivalent fraction of i.
 
-        a_f can be defined in EXCHANGE_SPECIES with -gamma after the WATEQ
-        Debye-Hueckel parameters.
-        Example:
+	    a_f can be defined in EXCHANGE_SPECIES with -gamma after the WATEQ
+	    Debye-Hueckel parameters.
+	    Example:
 
-                EXCHANGE_SPECIES
-                 Na+ + X- = NaX; log_k -0.5
-                 -gamma 4.0 0.075 0.50
+	            EXCHANGE_SPECIES
+	             Na+ + X- = NaX; log_k -0.5
+	             -gamma 4.0 0.075 0.50
 
-        The association constant for NaX becomes:
-                  log(K) = -0.5 + 0.50 * (1 - x_Na)
-                  
-        --------
-        svn 3453
-        --------
-        Added Specific ion Interaction Theory (SIT) activity coefficient
-        model as described in Grenthe, Ingmar, Plyasunov, A.V., and
-        Spahiu, Kastriot, 1997, Estimations of medium effects on
-        thermodynamic data, in Modelling in Aquatic Chemistry,
-        Grenthe, Ingmar, and Puigdomenech, Inasi, eds, OECD
-        Publications, ISBN 92-64-15569-4, 724 p. 
+	    The association constant for NaX becomes:
+	              log(K) = -0.5 + 0.50 * (1 - x_Na)
+	              
+	    --------
+	    svn 3453
+	    --------
+	    Added Specific ion Interaction Theory (SIT) activity coefficient
+	    model as described in Grenthe, Ingmar, Plyasunov, A.V., and
+	    Spahiu, Kastriot, 1997, Estimations of medium effects on
+	    thermodynamic data, in Modelling in Aquatic Chemistry,
+	    Grenthe, Ingmar, and Puigdomenech, Inasi, eds, OECD
+	    Publications, ISBN 92-64-15569-4, 724 p. 
 
-        Implementation is similar to the PITZER implementation, a
-        database with the SIT keyword invokes the SIT activity
-        coefficient model. Currently, No database is provided.
+	    Implementation is similar to the PITZER implementation, a
+	    database with the SIT keyword invokes the SIT activity
+	    coefficient model. Currently, No database is provided.
 
-        The SIT keyword has two identifiers,
-        -epsilon and -epsilon1, where -epsilon gives the pairwise
-        interaction parameters and -epsilon1 gives the linear ionic
-        strength dependency of epsilon, if available. Both parameters
-        allow for temperature dependence with the same expression used
-        in PITZER. The five-term expression for temperature dependence is 
-        as follows:
+	    The SIT keyword has two identifiers,
+	    -epsilon and -epsilon1, where -epsilon gives the pairwise
+	    interaction parameters and -epsilon1 gives the linear ionic
+	    strength dependency of epsilon, if available. Both parameters
+	    allow for temperature dependence with the same expression used
+	    in PITZER. The five-term expression for temperature dependence is 
+	    as follows:
 
-        P = A0 + A1*(1/TK - 1/TR) + A2log(TK/TR) + A3*(TK-TR) +
-                A4*(TK*TK - TR*TR),
+	    P = A0 + A1*(1/TK - 1/TR) + A2log(TK/TR) + A3*(TK-TR) +
+	            A4*(TK*TK - TR*TR),
 
-        where TK is Kelvin and TR is 298.15.
+	    where TK is Kelvin and TR is 298.15.
 
-        Example:
-        SIT
-                -epsilon
-                Na+             Br-             0.05    #   0.01
-                Na+             Cl-             0.03    #   0.01
+	    Example:
+	    SIT
+	            -epsilon
+	            Na+             Br-             0.05    #   0.01
+	            Na+             Cl-             0.03    #   0.01
 
-                -epsilon1 # not currently used
+	            -epsilon1 # not currently used
 
 
-        --------
-        svn 3288
-        --------
+	    --------
+	    svn 3288
+	    --------
 
-        Additional arguments for the EDL function for the CD_MUSIC 
-        surface complexation model. The values of charge, sigma, and psi 
-        for the 0, 1, and 2 planes can be obtained from the EDL function.
+	    Additional arguments for the EDL function for the CD_MUSIC 
+	    surface complexation model. The values of charge, sigma, and psi 
+	    for the 0, 1, and 2 planes can be obtained from the EDL function.
 
-                EDL("element", "surface") gives the amount of 
-                        element in the diffuse layer for "surface".
-                        not including sorbed species. "surface" should 
-                        be the surface name, not the surface-site name 
-                        (that is, no underscore).
+	            EDL("element", "surface") gives the amount of 
+	                    element in the diffuse layer for "surface".
+	                    not including sorbed species. "surface" should 
+	                    be the surface name, not the surface-site name 
+	                    (that is, no underscore).
 
-                Special values for "element" include:
-                        "charge" - surface charge, equivalents. 
-                                   For CD_MUSIC "charge" refers to plane 0.
-                        "charge1"- surface charge on plane 1, equivalents
-                                   (CD_MUSIC only).
-                        "charge2"- surface charge on plane 2, equivalents
-                                   (CD_MUSIC only).                                    
-                        "sigma"  - surface charge density, C/m**2.
-                                   For CD_MUSIC "sigma" refers to plane 0.                       
-                        "sigma1" - surface charge density on plane 1, 
-                                   equivalents (CD_MUSIC only).
-                        "sigma2" - surface charge density on plane 2, 
-                                   equivalents (CD_MUSIC only).  
-                        "psi"    - potential at the surface, Volts.
-                                    For CD_MUSIC "psi" refers to plane 0. 
-                        "psi1"   - surface charge density on plane 1, 
-                                   equivalents (CD_MUSIC only). 
-                        "psi2"   - surface charge density on plane 2, 
-                                   equivalents (CD_MUSIC only).
-                        "water"  - mass of water in the diffuse layer, kg.        
-        --------
-        svn 3189
-        --------
-        Density of solutions is now calculated from the concentrations
-        of dissolved species. The algorithm has been described by Millero 
-        (1974), Millero (2000), Millero (2001) and has been used 
-        successfully by Millero and Lepple (1973), Millero et al (1976), 
-        Fernendez et al. (1982) and Millero (2000) to calculate the 
-        density of seawater, estuaries, lagoons and lakes. 
-        
-        The calculation relies on apparent molar volumes phi(i),
-        for individual aqueous species according to the following formula:
-        
-        phi(i) = phi(i,inf) + s(t)I^0.5 + beta(i)I
-        
-        where phi(i,inf) is the apparent molar volume of species i at 
-        infinite dilution, s(t) is the Debije-Hückel limiting slope, beta(i)
-        is an empirical constant, and I is the ionic strength.
-        
-        s(t) is calculated as a function of temperature. Parameterizations of
-        phi(i,inf) and beta(i) use the following formulas:
-        
-        phi(i,inf) = a + bt +ct^2
-        beta(i) = d + et + ft^2
-        
-        where a, b, c, d, e, and f are empirical constants and t in Celsius.
-        Data input of the constants are in the keyword data block SOLUTION_SPECIES
-        using the new identifier -millero.
-        
-        Example:
-        
-        SOLUTION_SPECIES
-        Na+ = Na+
-        log k 0.0
-        -gamma 4.0 0.075
-        -dw 1.33e-9
-        -millero -3.46 0.1092 -0.000768 2.698 -0.106 0.001651
-        
-        Apparent molar volume parameters have been included in the database
-        phreeqd.dat. Calculations made with this database will include
-        the calculated density in the "Description of solution".
-        
-        A new basic function, RHO, can be used to obtain the density in 
-        USER_PRINT, USER_PUNCH, and RATES data blocks.
-        
-        Example:
-        
-        USER_PUNCH
-        -heading density
-        10 PUNCH RHO
-        
-        --------
-        svn 3183
-        --------
-        Added option for an equilibrium-phase to precipitate only,
-        parallel to dissolve_only option.
-        "pre" is added at the end of a line defining an equilibrium-
-                phase. No data fields may be omitted. Should not
-                be used when adding an alternative reaction.        
-        Example:
-                EQUILIBRIUM_PHASES
-                Dolomite 0  0.1   dissolve_only
-                Quartz   0  1.5   precipitate_only 
-        
-        --------
-        svn 3160
-        --------        
+	            Special values for "element" include:
+	                    "charge" - surface charge, equivalents. 
+	                               For CD_MUSIC "charge" refers to plane 0.
+	                    "charge1"- surface charge on plane 1, equivalents
+	                               (CD_MUSIC only).
+	                    "charge2"- surface charge on plane 2, equivalents
+	                               (CD_MUSIC only).                                    
+	                    "sigma"  - surface charge density, C/m**2.
+	                               For CD_MUSIC "sigma" refers to plane 0.                       
+	                    "sigma1" - surface charge density on plane 1, 
+	                               equivalents (CD_MUSIC only).
+	                    "sigma2" - surface charge density on plane 2, 
+	                               equivalents (CD_MUSIC only).  
+	                    "psi"    - potential at the surface, Volts.
+	                                For CD_MUSIC "psi" refers to plane 0. 
+	                    "psi1"   - surface charge density on plane 1, 
+	                               equivalents (CD_MUSIC only). 
+	                    "psi2"   - surface charge density on plane 2, 
+	                               equivalents (CD_MUSIC only).
+	                    "water"  - mass of water in the diffuse layer, kg.        
+	    --------
+	    svn 3189
+	    --------
+	    Density of solutions is now calculated from the concentrations
+	    of dissolved species. The algorithm has been described by Millero 
+	    (1974), Millero (2000), Millero (2001) and has been used 
+	    successfully by Millero and Lepple (1973), Millero et al (1976), 
+	    Fernendez et al. (1982) and Millero (2000) to calculate the 
+	    density of seawater, estuaries, lagoons and lakes. 
+	    
+	    The calculation relies on apparent molar volumes phi(i),
+	    for individual aqueous species according to the following formula:
+	    
+	    phi(i) = phi(i,inf) + s(t)I^0.5 + beta(i)I
+	    
+	    where phi(i,inf) is the apparent molar volume of species i at 
+	    infinite dilution, s(t) is the Debije-Hückel limiting slope, beta(i)
+	    is an empirical constant, and I is the ionic strength.
+	    
+	    s(t) is calculated as a function of temperature. Parameterizations of
+	    phi(i,inf) and beta(i) use the following formulas:
+	    
+	    phi(i,inf) = a + bt +ct^2
+	    beta(i) = d + et + ft^2
+	    
+	    where a, b, c, d, e, and f are empirical constants and t in Celsius.
+	    Data input of the constants are in the keyword data block SOLUTION_SPECIES
+	    using the new identifier -millero.
+	    
+	    Example:
+	    
+	    SOLUTION_SPECIES
+	    Na+ = Na+
+	    log k 0.0
+	    -gamma 4.0 0.075
+	    -dw 1.33e-9
+	    -millero -3.46 0.1092 -0.000768 2.698 -0.106 0.001651
+	    
+	    Apparent molar volume parameters have been included in the database
+	    phreeqd.dat. Calculations made with this database will include
+	    the calculated density in the "Description of solution".
+	    
+	    A new basic function, RHO, can be used to obtain the density in 
+	    USER_PRINT, USER_PUNCH, and RATES data blocks.
+	    
+	    Example:
+	    
+	    USER_PUNCH
+	    -heading density
+	    10 PUNCH RHO
+	    
+	    --------
+	    svn 3183
+	    --------
+	    Added option for an equilibrium-phase to precipitate only,
+	    parallel to dissolve_only option.
+	    "pre" is added at the end of a line defining an equilibrium-
+	            phase. No data fields may be omitted. Should not
+	            be used when adding an alternative reaction.        
+	    Example:
+	            EQUILIBRIUM_PHASES
+	            Dolomite 0  0.1   dissolve_only
+	            Quartz   0  1.5   precipitate_only 
+	    
+	    --------
+	    svn 3160
+	    --------        
 
-        Surface charge must be higher than -3000 equivalents,
-        when the diffuse double layer composition is
-        calculated with option -donnan.
+	    Surface charge must be higher than -3000 equivalents,
+	    when the diffuse double layer composition is
+	    calculated with option -donnan.
 
-        --------
-        svn 3149
-        --------
-        
-        Diffusion through DDL water is multiplied with c_DDL,i / c_i
-        with option -only_counter false. c_DDL,i is the concentration in
-        DDL water, c_i is the concentration in free porewater. (Previous
-        versions used a multiplier of 1).
+	    --------
+	    svn 3149
+	    --------
+	    
+	    Diffusion through DDL water is multiplied with c_DDL,i / c_i
+	    with option -only_counter false. c_DDL,i is the concentration in
+	    DDL water, c_i is the concentration in free porewater. (Previous
+	    versions used a multiplier of 1).
 
-        Added -erm_ddl as parameter for aqueous species, to be defined
-        with keyword SOLUTION_SPECIES. erm_ddl (> 0) is an
-        enrichment factor in DDL water calculated with option -donnan:
-                c_DDL,i = c_i * Boltzmann_factor * erm_ddl
-        Example:
-        SOLUTION_SPECIES; Cs+ = Cs+; log_k 0; -erm_ddl 2.1
-        Default: erm_ddl = 1.0.
+	    Added -erm_ddl as parameter for aqueous species, to be defined
+	    with keyword SOLUTION_SPECIES. erm_ddl (> 0) is an
+	    enrichment factor in DDL water calculated with option -donnan:
+	            c_DDL,i = c_i * Boltzmann_factor * erm_ddl
+	    Example:
+	    SOLUTION_SPECIES; Cs+ = Cs+; log_k 0; -erm_ddl 2.1
+	    Default: erm_ddl = 1.0.
 
-        Added optional multicomponent diffusion of cations in interlayer
-        space of montmorillonite to keyword TRANSPORT.
-        In the example,
-                interlayer diffusion is true (default = false), 
-                interlayer porosity is 0.09 (default = 0.1),
-                the porosity where interlayer diffusion stops is 0.01
-                 (default is 0),
-                the tortuosity factor is 150 (default = 100).
+	    Added optional multicomponent diffusion of cations in interlayer
+	    space of montmorillonite to keyword TRANSPORT.
+	    In the example,
+	            interlayer diffusion is true (default = false), 
+	            interlayer porosity is 0.09 (default = 0.1),
+	            the porosity where interlayer diffusion stops is 0.01
+	             (default is 0),
+	            the tortuosity factor is 150 (default = 100).
 
-                TRANSPORT
-                -interlayer_D true 0.09 0.01 150
+	            TRANSPORT
+	            -interlayer_D true 0.09 0.01 150
 
-        With interlayer_D true, also -multi_D true (and other
-        parameters) must be set, for example:
-                 -multi_d true 1e-9 0.3 0.05 1.0
-        Interlayer diffusion is calculated for the cations associated with X-,
-        defined with keyword EXCHANGE.
-                Mass_transfer = -A * (Dw' / t_f) * c_CEC * grad(beta)
-        A is surface area, A_porewater * (interlayer porosity / free
-                porewater porosity),
-        Dw' is the temperature corrected diffusion coefficient of the
-                aqueous species (defined in SOLUTION_SPECIES),
-                corrected to zero charge transfer,
-        t_f is the interlayer tortuosity factor (-),
-        c_CEC is concentration of total X-, mol(X-) / (L interlayer
-                water). L interlayer water = (L porewater + L DDL-
-                water) * (interlayer porosity / free porewater porosity),
-        grad(beta) is the gradient of the equivalent fraction.
+	    With interlayer_D true, also -multi_D true (and other
+	    parameters) must be set, for example:
+	             -multi_d true 1e-9 0.3 0.05 1.0
+	    Interlayer diffusion is calculated for the cations associated with X-,
+	    defined with keyword EXCHANGE.
+	            Mass_transfer = -A * (Dw' / t_f) * c_CEC * grad(beta)
+	    A is surface area, A_porewater * (interlayer porosity / free
+	            porewater porosity),
+	    Dw' is the temperature corrected diffusion coefficient of the
+	            aqueous species (defined in SOLUTION_SPECIES),
+	            corrected to zero charge transfer,
+	    t_f is the interlayer tortuosity factor (-),
+	    c_CEC is concentration of total X-, mol(X-) / (L interlayer
+	            water). L interlayer water = (L porewater + L DDL-
+	            water) * (interlayer porosity / free porewater porosity),
+	    grad(beta) is the gradient of the equivalent fraction.
 
-        --------
-        svn 2969
-        --------
-        Added basic functions that return the activity coefficient of
-        an aqueous species (gamma) and the log base 10 of the activity
-        coefficient of an aqueous species (lg).
+	    --------
+	    svn 2969
+	    --------
+	    Added basic functions that return the activity coefficient of
+	    an aqueous species (gamma) and the log base 10 of the activity
+	    coefficient of an aqueous species (lg).
 
-        USER_PUNCH
-                -start
-        10 punch gamma("H+")    # activity coefficient
-        20 punch lg("H+")       # log base 10 activity coefficient
-                -end
+	    USER_PUNCH
+	            -start
+	    10 punch gamma("H+")    # activity coefficient
+	    20 punch lg("H+")       # log base 10 activity coefficient
+	            -end
 
-        The functions return zero if the species is not defined for
-        the aqueous model or if the species is an exchange or surface
-        species.
+	    The functions return zero if the species is not defined for
+	    the aqueous model or if the species is an exchange or surface
+	    species.
 
 ------------------------------------------------------------
 Version 2.15.0: February 5, 2008
 ------------------------------------------------------------
 
-        --------
-        svn 2680
-        --------
+	    --------
+	    svn 2680
+	    --------
 
-        Identifiers for parameters controlling the integration by
-        CVODE have been added in the KINETICS data block. 
-        
-        -bad_step_max     bad_steps
-        -cvode_steps      steps
-        -cvode_order      order
+	    Identifiers for parameters controlling the integration by
+	    CVODE have been added in the KINETICS data block. 
+	    
+	    -bad_step_max     bad_steps
+	    -cvode_steps      steps
+	    -cvode_order      order
 
-        -bad_step_max bad_steps--This option was used only in the
-        Runge-Kutta method. Now, the value of this option is used for
-        CVODE as well. The value entered is the number of times that
-        PHREEQC will invoke CVODE to try to integrate a set of
-        rates over a time interval. Default is 500.
+	    -bad_step_max bad_steps--This option was used only in the
+	    Runge-Kutta method. Now, the value of this option is used for
+	    CVODE as well. The value entered is the number of times that
+	    PHREEQC will invoke CVODE to try to integrate a set of
+	    rates over a time interval. Default is 500.
 
-        -cvode_steps steps--The value given is the maximum number of
-        steps that will taken during one invocation of CVODE.   
-        Default is 100.
+	    -cvode_steps steps--The value given is the maximum number of
+	    steps that will taken during one invocation of CVODE.   
+	    Default is 100.
 
-        -cvode_order order--CVODE uses a specified number of terms in
-        an extrapolation of rates using the BFD method. Legal values
-        are 1 through 5. A smaller value (2) may be needed if the rate
-        equations are poorly behaved. The default is 5. 
+	    -cvode_order order--CVODE uses a specified number of terms in
+	    an extrapolation of rates using the BFD method. Legal values
+	    are 1 through 5. A smaller value (2) may be needed if the rate
+	    equations are poorly behaved. The default is 5. 
 
-        --------
-        svn 2457
-        --------
-        Added options to inverse modeling to translate current
-        solution definitions in PHREEQC to a Netpath .lon file and
-        (or) to .pat and model files.
+	    --------
+	    svn 2457
+	    --------
+	    Added options to inverse modeling to translate current
+	    solution definitions in PHREEQC to a Netpath .lon file and
+	    (or) to .pat and model files.
 
-        INVERSE_MODELING
-           -lon_netpath  prefix
+	    INVERSE_MODELING
+	       -lon_netpath  prefix
 
-        At the beginning of the inverse modeling calculation, each
-        solution that has been defined (or saved) to PHREEQC, is
-        written to the file prefix.lon in a format readable by 
-        DBXL (NetpathXL distribution).
+	    At the beginning of the inverse modeling calculation, each
+	    solution that has been defined (or saved) to PHREEQC, is
+	    written to the file prefix.lon in a format readable by 
+	    DBXL (NetpathXL distribution).
 
-        INVERSE_MODELING
-           -pat_netpath  prefix
+	    INVERSE_MODELING
+	       -pat_netpath  prefix
 
-        A NETPATH model file is written for each inverse model that is
-        found. The model files are named prefix-n.mod, where n refers
-        to the sequence number of the model. In addition, a file named
-        prefix.pat is written that contains the solutions associated
-        with each model. The solutions are adjusted in accordance with
-        the deltas calculated for the inverse model. Thus, a solution
-        could be used for model 1 and model 2, but the concentrations
-        could be slightly different for the two models. The solutions
-        are identified by an initial integer corresponding to the
-        sequence number of the model, followed by the solution description.
+	    A NETPATH model file is written for each inverse model that is
+	    found. The model files are named prefix-n.mod, where n refers
+	    to the sequence number of the model. In addition, a file named
+	    prefix.pat is written that contains the solutions associated
+	    with each model. The solutions are adjusted in accordance with
+	    the deltas calculated for the inverse model. Thus, a solution
+	    could be used for model 1 and model 2, but the concentrations
+	    could be slightly different for the two models. The solutions
+	    are identified by an initial integer corresponding to the
+	    sequence number of the model, followed by the solution description.
 
-        --------
-        svn 2448
-        --------
-        Added calculation of specific conductance. Requires the
-        use of phreeqd.dat, which contains the diffusion coefficients
-        of aqueous species. If phreeqd.dat is used, the specific 
-        conductance (uS/cm at 25 C) is printed in the 
-        "Description of solution". 
+	    --------
+	    svn 2448
+	    --------
+	    Added calculation of specific conductance. Requires the
+	    use of phreeqd.dat, which contains the diffusion coefficients
+	    of aqueous species. If phreeqd.dat is used, the specific 
+	    conductance (uS/cm at 25 C) is printed in the 
+	    "Description of solution". 
 
-        The Basic function SC returns the value of the specific
-        conductance for the solution at 25 C. The following example 
-        would print to the selected output file the equivalent conductance 
-        in (mmho/cm / eq/L) at 20 degrees C for a 1:1 chloride salt
-        solution:
+	    The Basic function SC returns the value of the specific
+	    conductance for the solution at 25 C. The following example 
+	    would print to the selected output file the equivalent conductance 
+	    in (mmho/cm / eq/L) at 20 degrees C for a 1:1 chloride salt
+	    solution:
 
-        USER_PUNCH
-                -head conc eq_EC_20
-                -start
-        10 punch tot("Cl"), SC / tot("Cl") / 1e3 * .89 * 298 / 293
-                -end
+	    USER_PUNCH
+	            -head conc eq_EC_20
+	            -start
+	    10 punch tot("Cl"), SC / tot("Cl") / 1e3 * .89 * 298 / 293
+	            -end
 
-        where 1e-3 converts from microSiemens/cm to mmho/cm, .89 
-        accounts for the viscosity at 20 C, and 298/293 
-        accounts for the temperature of 20 C.
+	    where 1e-3 converts from microSiemens/cm to mmho/cm, .89 
+	    accounts for the viscosity at 20 C, and 298/293 
+	    accounts for the temperature of 20 C.
 
 ------------------------------------------------------------
 Version 2.14.3: November 17, 2007
 ------------------------------------------------------------
-        --------
-        svn 2312
-        --------
-        Added new option to PITZER datablock, use_etheta t/f.
-        If true, the nonsymmetric mixing terms--cation/cation and
-        anion/anion of different charge--are included; if false
-        these terms are excluded from all equations. Default is true.
+	    --------
+	    svn 2312
+	    --------
+	    Added new option to PITZER datablock, use_etheta t/f.
+	    If true, the nonsymmetric mixing terms--cation/cation and
+	    anion/anion of different charge--are included; if false
+	    these terms are excluded from all equations. Default is true.
 
-        PITZER
-                -use_etheta true
+	    PITZER
+	            -use_etheta true
 
 
-        --------
-        svn 2270
-        --------
-        Added additional parameters Pitzer activity formulation for
-        neutral species, MU and ETA. MU applies to nnn, nnn', nn'n'',
-        nna, nn'a, nnc, nn'c interactions, where n, n', and n'' are
-        neutral species, a is an anion and c is a cation. ETA applies
-        to ncc' and naa' interactions. Also modified LAMDA for the
-        special case of nn interactions (coefficients in osmotic and
-        ln equations are different than other interaction types).
-        Source of equations is Clegg and Whitfield, 1991, Activity
-        coefficients in natural waters, Chapter 6, in Pitzer, K.S.
-        (Ed.) Activity Coefficients in Electrolyte Solutions, 2nd
-        Ed. CRC Press, Boca Raton. Removal of the 6 coefficient in
-        last two terms of eq 35 and 36 (p. 2404) per Cleg and
-        Whitfield, 1995, Geochimica et Cosmochemica Acta, v. 59,
-        no. 12, pp 2403-2421.  Order of species in definitions should
-        not matter.
+	    --------
+	    svn 2270
+	    --------
+	    Added additional parameters Pitzer activity formulation for
+	    neutral species, MU and ETA. MU applies to nnn, nnn', nn'n'',
+	    nna, nn'a, nnc, nn'c interactions, where n, n', and n'' are
+	    neutral species, a is an anion and c is a cation. ETA applies
+	    to ncc' and naa' interactions. Also modified LAMDA for the
+	    special case of nn interactions (coefficients in osmotic and
+	    ln equations are different than other interaction types).
+	    Source of equations is Clegg and Whitfield, 1991, Activity
+	    coefficients in natural waters, Chapter 6, in Pitzer, K.S.
+	    (Ed.) Activity Coefficients in Electrolyte Solutions, 2nd
+	    Ed. CRC Press, Boca Raton. Removal of the 6 coefficient in
+	    last two terms of eq 35 and 36 (p. 2404) per Cleg and
+	    Whitfield, 1995, Geochimica et Cosmochemica Acta, v. 59,
+	    no. 12, pp 2403-2421.  Order of species in definitions should
+	    not matter.
 
-        PITZER
-        -MU
-                CO2     CO2     CO2     ?     # nnn
-                CO2     CO2     NH3     ?     # nnn'
-                CO2     B(OH)3  NH3     ?     # nn'n''
-                CO2     CO2     Ca+2    ?     # nnc
-                CO2     CO2     Cl-     ?     # nna
-                CO2     NH3     Ca+2    ?     # nn'c
-                CO2     NH3     Cl-     ?     # nn'a
-        -ETA
-                CO2     Ca+2    Mg+2    ?     # ncc'
-                CO2     Cl-     SO4-2   ?     # naa'
+	    PITZER
+	    -MU
+	            CO2     CO2     CO2     ?     # nnn
+	            CO2     CO2     NH3     ?     # nnn'
+	            CO2     B(OH)3  NH3     ?     # nn'n''
+	            CO2     CO2     Ca+2    ?     # nnc
+	            CO2     CO2     Cl-     ?     # nna
+	            CO2     NH3     Ca+2    ?     # nn'c
+	            CO2     NH3     Cl-     ?     # nn'a
+	    -ETA
+	            CO2     Ca+2    Mg+2    ?     # ncc'
+	            CO2     Cl-     SO4-2   ?     # naa'
 
-        As with all other Pitzer parameters, a five-term expression 
-        for temperature dependence is available:
-        
-        P = A0 + A1*(1/TK - 1/TR) + A2log(TK/TR) + A3*(TK-TR) +
-                A4*(TK*TK - TR*TR),
-                
-        where TK is Kelvin and TR is 298.15. A0 through A4 are
-        defined in order. Any undefined values are assumed to 
-        be zero.
+	    As with all other Pitzer parameters, a five-term expression 
+	    for temperature dependence is available:
+	    
+	    P = A0 + A1*(1/TK - 1/TR) + A2log(TK/TR) + A3*(TK-TR) +
+	            A4*(TK*TK - TR*TR),
+	            
+	    where TK is Kelvin and TR is 298.15. A0 through A4 are
+	    defined in order. Any undefined values are assumed to 
+	    be zero.
 
-        -MU
-                CO2     CO2     CO2     ? ? ? ? ? # nnn
+	    -MU
+	            CO2     CO2     CO2     ? ? ? ? ? # nnn
 
 ------------------------------------------------------------
 Version 2.14.2: September 17, 2007
 ------------------------------------------------------------
 
-        Fixed logic of memory checking for PhreeqcI. This serious
-        bug makes versions 2.14.0 and 2.14.1 unusable.
+	    Fixed logic of memory checking for PhreeqcI. This serious
+	    bug makes versions 2.14.0 and 2.14.1 unusable.
 
 ------------------------------------------------------------
 Version 2.14.1: September 5, 2007
 ------------------------------------------------------------
 
-        No new features.
+	    No new features.
 
 ------------------------------------------------------------
 Version 2.14.0: August 30, 2007
 ------------------------------------------------------------
 
-        No new features.
+	    No new features.
 
 ------------------------------------------------------------
 Version 2.13.3: February 15, 2007
 ------------------------------------------------------------
 
-        No new features.
+	    No new features.
 
 ------------------------------------------------------------
 Version 2.13.2: February 1, 2007
 ------------------------------------------------------------
 
-        No new features.
+	    No new features.
 
 ------------------------------------------------------------
 Version 2.13.1: January 16, 2007
 ------------------------------------------------------------
 
-        No new features.
+	    No new features.
 
 ------------------------------------------------------------
 Version 2.13.0: November 3, 2006
 ------------------------------------------------------------
 
-        --------
-        svn 1368
-        --------
+	    --------
+	    svn 1368
+	    --------
 (1)     Added multicomponent diffusion (MCD) to transport
-        capabilities. MCD allows different tracer diffusion
-        coefficients for species, but calculates charge balanced
-        transport. In the example, MCD is specified to be true,
-        default tracer diffusion coefficient for species (Dw) is 1e-9,
-        porosity is set to 0.3, porosity limit is set to 0.05, and an
-        exponent of porosity (n) is set to 1.0. Effective diffusion
-        coefficient is defined by the equation: De = Dw * porosity^n.
-        Diffusion stops when the porosity falls below the porosity
-        limit.
+	    capabilities. MCD allows different tracer diffusion
+	    coefficients for species, but calculates charge balanced
+	    transport. In the example, MCD is specified to be true,
+	    default tracer diffusion coefficient for species (Dw) is 1e-9,
+	    porosity is set to 0.3, porosity limit is set to 0.05, and an
+	    exponent of porosity (n) is set to 1.0. Effective diffusion
+	    coefficient is defined by the equation: De = Dw * porosity^n.
+	    Diffusion stops when the porosity falls below the porosity
+	    limit.
 
-        TRANSPORT
-                -multi_d true 1e-9 0.3 0.05 1.0
+	    TRANSPORT
+	            -multi_d true 1e-9 0.3 0.05 1.0
 
-        Added tracer diffusion coefficient to SOLUTION_SPECIES
-        definitions, -dw identifier.
+	    Added tracer diffusion coefficient to SOLUTION_SPECIES
+	    definitions, -dw identifier.
 
-        SOLUTION_SPECIES
-        H+ = H+
-                log_k   0.0
-                -gamma  9.0     0.0
-                -dw     9.31e-9
+	    SOLUTION_SPECIES
+	    H+ = H+
+	            log_k   0.0
+	            -gamma  9.0     0.0
+	            -dw     9.31e-9
 
 (2)     Added phreeqd.dat database with diffusion coefficients (-dw)
-        defined for aqueous species in database directory.
+	    defined for aqueous species in database directory.
 
 (3)     Added BASIC functions to obtain and modify the porosity
-        in a cell. The functions can be used in BASIC programs
-        defined with keyword RATES, USER_PRINT, USER_PUNCH and
-        USER_GRAPH.
+	    in a cell. The functions can be used in BASIC programs
+	    defined with keyword RATES, USER_PRINT, USER_PUNCH and
+	    USER_GRAPH.
 
-          get_por(cell_no)              # returns the porosity in cell
-                                        # 'cell_no'
+	      get_por(cell_no)              # returns the porosity in cell
+	                                    # 'cell_no'
 
-          change_por(0.21, cell_no)     # porosity of cell 'cell_no'
-                                        # becomes 0.21
+	      change_por(0.21, cell_no)     # porosity of cell 'cell_no'
+	                                    # becomes 0.21
 
 (4)     Mobile surface and Donnan option in SURFACE. Mobile surfaces
-        are meant for modeling transport of colloids. Only surfaces with
-        a diffuse double layer can be transported (the ensemble must be
-        electrically neutral). Surfaces related to equilibrium-phases
-        and kinetics cannot be transported.
+	    are meant for modeling transport of colloids. Only surfaces with
+	    a diffuse double layer can be transported (the ensemble must be
+	    electrically neutral). Surfaces related to equilibrium-phases
+	    and kinetics cannot be transported.
 
-        Example 1: Use donnan assumption to calculate the explicit
-        composition of the diffuse layer of surfaces. Thickness of the
-        diffuse layer is defined to be 1e-7 meters. (Default thickness
-        is 1e-8 meters.) Hfo (both sites Hfo_w and Hfo_s) is a surface
-        that is transported with advection and dispersion. The diffusion
-        coefficient of 1e-13 m^2/s is used with option -multi_d true in
-        TRANSPORT. Sfo is an immobile surface (Dw = 0).
+	    Example 1: Use donnan assumption to calculate the explicit
+	    composition of the diffuse layer of surfaces. Thickness of the
+	    diffuse layer is defined to be 1e-7 meters. (Default thickness
+	    is 1e-8 meters.) Hfo (both sites Hfo_w and Hfo_s) is a surface
+	    that is transported with advection and dispersion. The diffusion
+	    coefficient of 1e-13 m^2/s is used with option -multi_d true in
+	    TRANSPORT. Sfo is an immobile surface (Dw = 0).
 
-        SURFACE
-                -donnan 1e-7
-                Hfo_w 97.5e-5 600 88e-3 Dw 1e-13
-                Hfo_s 2.5e-5
-                Sfo_w 97.5e-5 600 88e-3 Dw 0
-                Sfo_s 2.5e-5
+	    SURFACE
+	            -donnan 1e-7
+	            Hfo_w 97.5e-5 600 88e-3 Dw 1e-13
+	            Hfo_s 2.5e-5
+	            Sfo_w 97.5e-5 600 88e-3 Dw 0
+	            Sfo_s 2.5e-5
 
 
-        Example 2: Define Donnan calculation information. Thickness
-        of the diffuse layer is 1e-8 meters, and relative viscosity is
-        0.5. Relative viscosity only applies to multicomponent diffusion
-        of solutes in the diffuse layer. (Default viscosity is 1.0.)
+	    Example 2: Define Donnan calculation information. Thickness
+	    of the diffuse layer is 1e-8 meters, and relative viscosity is
+	    0.5. Relative viscosity only applies to multicomponent diffusion
+	    of solutes in the diffuse layer. (Default viscosity is 1.0.)
 
-        SURFACE
-                -donnan 1e-8 viscosity 0.5
+	    SURFACE
+	            -donnan 1e-8 viscosity 0.5
 
-        Example 3: Define Donnan calculation information. Thickness
-        of the diffuse layer is 1.5 Debye lengths, maximum fraction of
-        water that can be in the diffuse layer is 0.9. (Default
-        thickness in Debye lengths is 1, default limit is 0.8.)
+	    Example 3: Define Donnan calculation information. Thickness
+	    of the diffuse layer is 1.5 Debye lengths, maximum fraction of
+	    water that can be in the diffuse layer is 0.9. (Default
+	    thickness in Debye lengths is 1, default limit is 0.8.)
 
-        SURFACE
-                -donnan debye_lengths 1.5 limit_ddl 0.9
+	    SURFACE
+	            -donnan debye_lengths 1.5 limit_ddl 0.9
 
-        When option '-only_counter_ions' is used in conjunction with
-        with '-donnan', all the co-ions (with the same sign of charge as
-        the surface) will be excluded from the DDL, and will be given a
-        concentration of (near) zero in the DDL.
+	    When option '-only_counter_ions' is used in conjunction with
+	    with '-donnan', all the co-ions (with the same sign of charge as
+	    the surface) will be excluded from the DDL, and will be given a
+	    concentration of (near) zero in the DDL.
 
 (5)     Added special BASIC function to change the diffusion
-        coefficient of (part of) a SURFACE, and hence to change the
-        status from mobile to immobile or immobile to mobile.
+	    coefficient of (part of) a SURFACE, and hence to change the
+	    status from mobile to immobile or immobile to mobile.
 
-        Example 1: take a fraction 0.2 of 'Hfo', rename it to
-        'Sorbedhfo', with a diffusion coefficient of 0, in cell 'cell_no'
+	    Example 1: take a fraction 0.2 of 'Hfo', rename it to
+	    'Sorbedhfo', with a diffusion coefficient of 0, in cell 'cell_no'
 
-        USER_PRINT
-                10 print 'Changing surface in cell ', cell_no
-                20  change_surf("Hfo", 0.2, "Sorbedhfo", 0, cell_no)
+	    USER_PRINT
+	            10 print 'Changing surface in cell ', cell_no
+	            20  change_surf("Hfo", 0.2, "Sorbedhfo", 0, cell_no)
 
 
-        Example 2: change the diffusion coefficient of 'Hfo' to  1e-12
-        m2/s in cell 'cell_no'
+	    Example 2: change the diffusion coefficient of 'Hfo' to  1e-12
+	    m2/s in cell 'cell_no'
 
-                10 change_surf("Hfo", 1, "Hfo", 1e-12, cell_no)
+	            10 change_surf("Hfo", 1, "Hfo", 1e-12, cell_no)
 
-        This function can be used in BASIC programs defined with keywords
-        RATES, USER_PRINT, USER_PUNCH and USER_GRAPH. For correct
-        operation of 'change_surf', the surface components must have
-        been defined with the same surface species (the association
-        constants may differ) and the same diffuse layer thickness or
-        Debye length. The surfaces will be adapted at the end of a
-        calculation step. The result of change_surf does not show up in
-        print or punch results of that step, but the reformatting is
-        effective in the next timestep calculations.
+	    This function can be used in BASIC programs defined with keywords
+	    RATES, USER_PRINT, USER_PUNCH and USER_GRAPH. For correct
+	    operation of 'change_surf', the surface components must have
+	    been defined with the same surface species (the association
+	    constants may differ) and the same diffuse layer thickness or
+	    Debye length. The surfaces will be adapted at the end of a
+	    calculation step. The result of change_surf does not show up in
+	    print or punch results of that step, but the reformatting is
+	    effective in the next timestep calculations.
 
 
-        --------
-        svn 1337
-        --------
-        Added -add_logk to NAMED_EXPRESSIONS keyword.
+	    --------
+	    svn 1337
+	    --------
+	    Added -add_logk to NAMED_EXPRESSIONS keyword.
 
-        NAMED_EXPRESSIONS
-        Log_alpha_14C_CO3-2/CO2(aq)
-        -add_logk       Log_alpha_14C_CO3-2/CO2(g)      1
-        -add_logk       Log_alpha_14C_CO2(aq)/CO2(g)   -1
+	    NAMED_EXPRESSIONS
+	    Log_alpha_14C_CO3-2/CO2(aq)
+	    -add_logk       Log_alpha_14C_CO3-2/CO2(g)      1
+	    -add_logk       Log_alpha_14C_CO2(aq)/CO2(g)   -1
 
-        --------
-        svn 1281
-        --------
-        Added new option to PITZER data block to allow definition of
-        alpha1 and alpha2 for specific electrolytes. Entries are 
-        following -ALPHAS are Ion1, Ion2, alpha1, alpha2. Both
-        alpha1 and alpha2 should be defined. Default is 0.0 for
-        undefined values following Ion1 and Ion2.
+	    --------
+	    svn 1281
+	    --------
+	    Added new option to PITZER data block to allow definition of
+	    alpha1 and alpha2 for specific electrolytes. Entries are 
+	    following -ALPHAS are Ion1, Ion2, alpha1, alpha2. Both
+	    alpha1 and alpha2 should be defined. Default is 0.0 for
+	    undefined values following Ion1 and Ion2.
 
-        Example:
+	    Example:
 
-        PITZER
-        -ALPHAS
-        #
-        # Defaults for ion valences in salts
-        #
-        #   1-N (only B1): alpha1 = 2 
-        #   2-2:           alpha1 = 1.4  alpha2 = 12.0
-        #   3-2, 4-2:      alpha1 = 2    alpha2 = 50
-        #
-        #Ion1     Ion2      Alpha1   Alpha2
-        Fe+2      Cl-       2        1
-        Fe+2      SO4-2     1.559    5.268
+	    PITZER
+	    -ALPHAS
+	    #
+	    # Defaults for ion valences in salts
+	    #
+	    #   1-N (only B1): alpha1 = 2 
+	    #   2-2:           alpha1 = 1.4  alpha2 = 12.0
+	    #   3-2, 4-2:      alpha1 = 2    alpha2 = 50
+	    #
+	    #Ion1     Ion2      Alpha1   Alpha2
+	    Fe+2      Cl-       2        1
+	    Fe+2      SO4-2     1.559    5.268
 
-        --------
-        svn 1279
-        --------
-        Added new Basic function OSMOTIC that returns the
-        osmotic coefficient if the Pitzer model (PITZER keyword data
-        block) is used or 0.0 if the ion-association model is used.
+	    --------
+	    svn 1279
+	    --------
+	    Added new Basic function OSMOTIC that returns the
+	    osmotic coefficient if the Pitzer model (PITZER keyword data
+	    block) is used or 0.0 if the ion-association model is used.
 
-        Example:
+	    Example:
 
-        USER_PRINT
-        10 PRINT "Osmotic coefficient: ", OSMOTIC
+	    USER_PRINT
+	    10 PRINT "Osmotic coefficient: ", OSMOTIC
 
 
-        --------
-        svn 1245 
-        --------
-        Enabled redox in Pitzer model with option in
-        PITZER keyword. Typically, the option will be included
-        in the pitzer database file. 
+	    --------
+	    svn 1245 
+	    --------
+	    Enabled redox in Pitzer model with option in
+	    PITZER keyword. Typically, the option will be included
+	    in the pitzer database file. 
 
-        Example:
+	    Example:
 
-        PITZER
-        -redox  TRUE
+	    PITZER
+	    -redox  TRUE
 
-        The default database for the Pitzer model does not contain 
-        any redox definitions and the default value for the option 
-        is FALSE. At a minimum, species O2 and H2 must be defined 
-        in the database or input file to allow redox calculations.
-        
-        --------
-        svn 1207 
-        --------
-        Added option to force an equilibrium phase to be 
-        included in the equality constraints. Normally, the SIs of 
-        equilibrium phases are optimized to be negative and the
-        sum of SIs is minimized. If -force_equality is used, then
-        the phase must reach its target SI or the calculation fails
-        with an error.
+	    The default database for the Pitzer model does not contain 
+	    any redox definitions and the default value for the option 
+	    is FALSE. At a minimum, species O2 and H2 must be defined 
+	    in the database or input file to allow redox calculations.
+	    
+	    --------
+	    svn 1207 
+	    --------
+	    Added option to force an equilibrium phase to be 
+	    included in the equality constraints. Normally, the SIs of 
+	    equilibrium phases are optimized to be negative and the
+	    sum of SIs is minimized. If -force_equality is used, then
+	    the phase must reach its target SI or the calculation fails
+	    with an error.
 
-        Example: 
+	    Example: 
 
-        EQUILIBRIUM_PHASES
-        Fix_pH  -7  NaOH
-             -force_equality
-        Calcite  0
-        Dolomite 0
-        CO2      -3.5
+	    EQUILIBRIUM_PHASES
+	    Fix_pH  -7  NaOH
+	         -force_equality
+	    Calcite  0
+	    Dolomite 0
+	    CO2      -3.5
 
-        One example of using the new option would be to ensure that 
-        a target pH is attained, as in the example above. 
+	    One example of using the new option would be to ensure that 
+	    a target pH is attained, as in the example above. 
 
-        --------
-        svn 1179 
-        --------
-        New option (-sites_units or -sites) allows alternative
-        units (sites/nm^2) for definition of number of sites for a
-        surface. This approach requires better consistency among the
-        parameters as both the number of sites and the surface area
-        are based on the mass. It makes more sense than the default,
-        which requires the number of sites (first numeric item in a
-        line) to be defined in units of moles, independently of the
-        number of grams of sorbent. Units descriptor is either DENSITY, 
-        for defining number sites/nm^2, or ABSOLUTE, for defining 
-        number of sites in moles. Optionally, sites, sites_units, or 
-        -s[ites_units]. ABSOLUTE is the default for backward 
-        compatibility with input files.
+	    --------
+	    svn 1179 
+	    --------
+	    New option (-sites_units or -sites) allows alternative
+	    units (sites/nm^2) for definition of number of sites for a
+	    surface. This approach requires better consistency among the
+	    parameters as both the number of sites and the surface area
+	    are based on the mass. It makes more sense than the default,
+	    which requires the number of sites (first numeric item in a
+	    line) to be defined in units of moles, independently of the
+	    number of grams of sorbent. Units descriptor is either DENSITY, 
+	    for defining number sites/nm^2, or ABSOLUTE, for defining 
+	    number of sites in moles. Optionally, sites, sites_units, or 
+	    -s[ites_units]. ABSOLUTE is the default for backward 
+	    compatibility with input files.
 
-        Example:
+	    Example:
 
-        SURFACE 1
-        -sites_units     DENSITY
-        SurfOH  2.6    600.    1.0
-        SurfaOH 2.6    30.     2.0
+	    SURFACE 1
+	    -sites_units     DENSITY
+	    SurfOH  2.6    600.    1.0
+	    SurfaOH 2.6    30.     2.0
 
-        Explanation: 
+	    Explanation: 
 
-        In this example, Surf has a site density of 2.6 sites per
-        nanometer squared, a specific area of 600 meters squared per
-        gram, and a mass of 1 gram. Surfa has a site density of 2.6
-        sites per nanometer squared, a specific area of 30 meters
-        squared per gram, and mass of 2 grams.
+	    In this example, Surf has a site density of 2.6 sites per
+	    nanometer squared, a specific area of 600 meters squared per
+	    gram, and a mass of 1 gram. Surfa has a site density of 2.6
+	    sites per nanometer squared, a specific area of 30 meters
+	    squared per gram, and mass of 2 grams.
 
 
-        --------
-        svn 1096 
-        --------
+	    --------
+	    svn 1096 
+	    --------
 
-        Allows solids and gases in the equations for PHASES. This
-        capability simplifies the definitions for gas and solid
-        isotopic components. Solids must be identified with "(s)" and
-        gases with "(g)". The first entity on the left- hand-side of
-        the equation must be the stoichiometric formula of the solid
-        or gas component being defined, optionally with (g) or (s). In
-        turn gases and solids included in the equation must be defined
-        with reactions that ultimately allow the defined species
-        (C[18O]2(g) in this case) in terms of aqueous species.
+	    Allows solids and gases in the equations for PHASES. This
+	    capability simplifies the definitions for gas and solid
+	    isotopic components. Solids must be identified with "(s)" and
+	    gases with "(g)". The first entity on the left- hand-side of
+	    the equation must be the stoichiometric formula of the solid
+	    or gas component being defined, optionally with (g) or (s). In
+	    turn gases and solids included in the equation must be defined
+	    with reactions that ultimately allow the defined species
+	    (C[18O]2(g) in this case) in terms of aqueous species.
 
-        Example:
+	    Example:
 
-        PHASES
-        C[18O]2(g)
-                C[18O]2(g) + CO2(g) = 2CO[18O](g) 
-                log_k          0.602059991327962396        # log10(4)
+	    PHASES
+	    C[18O]2(g)
+	            C[18O]2(g) + CO2(g) = 2CO[18O](g) 
+	            log_k          0.602059991327962396        # log10(4)
 
-        --------
-        svn 1092 
-        --------
-        CD_MUSIC sorption model has been implemented.
-        Still missing logic for surfaces related to equilibrium-
-        phases and kinetics. Has explicit calculation of diffuse
-        layer composition with Donnan assumption. Old diffuse-layer
-        calculation will not be implemented.
-        
-        Example:
+	    --------
+	    svn 1092 
+	    --------
+	    CD_MUSIC sorption model has been implemented.
+	    Still missing logic for surfaces related to equilibrium-
+	    phases and kinetics. Has explicit calculation of diffuse
+	    layer composition with Donnan assumption. Old diffuse-layer
+	    calculation will not be implemented.
+	    
+	    Example:
 
-        SURFACE
-        Goe_uniOH .000552 96.387 1
-             -capacitance    1.1   5
-        Goe_triO  .000432
-        -cd_music
-        -donnan
+	    SURFACE
+	    Goe_uniOH .000552 96.387 1
+	         -capacitance    1.1   5
+	    Goe_triO  .000432
+	    -cd_music
+	    -donnan
 
-        Explanation:
+	    Explanation:
 
-        1.1 5 are capacitances for the cd-music model for 0-1 and 1-2
-            planes, respectively. 
-        -cd_music specifies that the surface is a cd-music surface.
-        -donnan optionally calculates the diffuse layer composition
-                with the Donnan model.
+	    1.1 5 are capacitances for the cd-music model for 0-1 and 1-2
+	        planes, respectively. 
+	    -cd_music specifies that the surface is a cd-music surface.
+	    -donnan optionally calculates the diffuse layer composition
+	            with the Donnan model.
 
-        Example:
+	    Example:
 
-        SURFACE_SPECIES
-        Goe_uniOH-0.5 + H+ + AsO4-3 = Goe_uniOAsO3-2.5 + H2O
-             log_k     20.1                 # eq 7   K1, Kin1
-             -cd_music  -1 -6 0 0.25 5
+	    SURFACE_SPECIES
+	    Goe_uniOH-0.5 + H+ + AsO4-3 = Goe_uniOAsO3-2.5 + H2O
+	         log_k     20.1                 # eq 7   K1, Kin1
+	         -cd_music  -1 -6 0 0.25 5
 
-        Explanation:
+	    Explanation:
 
-        -cd_music--this option is used to specify the change in charge
-        by the reaction for three planes, 0 (specific sorption at the
-        surface), 1 (Stern layer), and 2 (or d, the diffuse layer).
-        The five numbers in the form above are (1) the change
-        in charge for plane 0 due to loss or gain of hydrogen and
-        oxygen at plane 0, (2) the change in charge for plane 1 due to
-        the hydrogen and oxygen in the ligand that are located at
-        plane 1, (3) the change in charge in diffuse layer, plane 2,
-        (4) the fraction of the central ion charge that is
-        associated with plane 0, and (5) the charge on the central
-        ion.
+	    -cd_music--this option is used to specify the change in charge
+	    by the reaction for three planes, 0 (specific sorption at the
+	    surface), 1 (Stern layer), and 2 (or d, the diffuse layer).
+	    The five numbers in the form above are (1) the change
+	    in charge for plane 0 due to loss or gain of hydrogen and
+	    oxygen at plane 0, (2) the change in charge for plane 1 due to
+	    the hydrogen and oxygen in the ligand that are located at
+	    plane 1, (3) the change in charge in diffuse layer, plane 2,
+	    (4) the fraction of the central ion charge that is
+	    associated with plane 0, and (5) the charge on the central
+	    ion.
 
-        In this example the change in charge at plane 0 is (delta z0) =
-        -1 (loss of one hydrogen) + 0.25*5 (contribution from As+5) =
-        0.25. The charge at plane 0 becomes -0.5 + 0.25 = -0.25.
-        The change in charge at plane 1 is (delta z1) = -6 (3 oxygens of
-        the ligand are located at plane 1) + (1-0.25)*5 (contribution
-        from As+5) = -2.25. The charge at plane 1 becomes 0 + (-2.25) =
-        -2.25. There is no change in charge associated with plane 2.
-        The total charge of the species is -0.25 (plane 0) + -2.25
-        (plane 1) + 0 (plane 2) = -2.5.
+	    In this example the change in charge at plane 0 is (delta z0) =
+	    -1 (loss of one hydrogen) + 0.25*5 (contribution from As+5) =
+	    0.25. The charge at plane 0 becomes -0.5 + 0.25 = -0.25.
+	    The change in charge at plane 1 is (delta z1) = -6 (3 oxygens of
+	    the ligand are located at plane 1) + (1-0.25)*5 (contribution
+	    from As+5) = -2.25. The charge at plane 1 becomes 0 + (-2.25) =
+	    -2.25. There is no change in charge associated with plane 2.
+	    The total charge of the species is -0.25 (plane 0) + -2.25
+	    (plane 1) + 0 (plane 2) = -2.5.
 
-        Alternatively to the form above, the changes in charge 
-        on the three planes can be entered directly as the first 
-        three numbers in the option, followed by two zeros. Thus, the
-        following is equivalent to the -cd_music definition above, and
-        consistent with more recent papers which would list
-        delta z0 = 0.25, delta z1 = -2.25 and delta z2 = 0:
+	    Alternatively to the form above, the changes in charge 
+	    on the three planes can be entered directly as the first 
+	    three numbers in the option, followed by two zeros. Thus, the
+	    following is equivalent to the -cd_music definition above, and
+	    consistent with more recent papers which would list
+	    delta z0 = 0.25, delta z1 = -2.25 and delta z2 = 0:
 
-        SURFACE_SPECIES
-        Goe_uniOH-0.5 + H+ + AsO4-3 = Goe_uniOAsO3-2.5 + H2O
-             log_k     20.1                 # eq 7   K1, Kin1
-             -cd_music 0.25  -2.25  0  0  0
+	    SURFACE_SPECIES
+	    Goe_uniOH-0.5 + H+ + AsO4-3 = Goe_uniOAsO3-2.5 + H2O
+	         log_k     20.1                 # eq 7   K1, Kin1
+	         -cd_music 0.25  -2.25  0  0  0
 
-        --------
-        svn 675:
-        --------
-        Added PRINT option to print the species that contribute
-        to alkalinity. Alkalinity distribution is printed in
-        the output file following the distribution of species.
-        Default at program startup is false.
+	    --------
+	    svn 675:
+	    --------
+	    Added PRINT option to print the species that contribute
+	    to alkalinity. Alkalinity distribution is printed in
+	    the output file following the distribution of species.
+	    Default at program startup is false.
 
-        Example:
+	    Example:
 
-        PRINT
-                -alkalinity true
+	    PRINT
+	            -alkalinity true
 
 ------------------------------------------------------------
 Version 2.12:
 ------------------------------------------------------------
 
 *       Made aqueous activity coefficients the default activity
-        coefficients for exchange species when using the 
-        Pitzer formulation. New option in EXCHANGE is
-        -pitzer_exchange_gammas T/F, default is true; 
-        defining "false" sets exchange activity coefficients
-        to 1.0. Option has no effect for ion-association
-        model (non-Pitzer).
+	    coefficients for exchange species when using the 
+	    Pitzer formulation. New option in EXCHANGE is
+	    -pitzer_exchange_gammas T/F, default is true; 
+	    defining "false" sets exchange activity coefficients
+	    to 1.0. Option has no effect for ion-association
+	    model (non-Pitzer).
 
 
 *       Added multiplier format to REACTION steps and KINETICS steps, 
-        which simplifies definition of multiple equal reaction increments.
+	    which simplifies definition of multiple equal reaction increments.
 
-            This definition:
+	        This definition:
 
-                   INCREMENTAL_REACTIONS true
-                   REACTION
-                        H2O 1
-                        -36 3*-4 2*-.25 -0.19 4*-0.1 3*-0.05 moles
+	               INCREMENTAL_REACTIONS true
+	               REACTION
+	                    H2O 1
+	                    -36 3*-4 2*-.25 -0.19 4*-0.1 3*-0.05 moles
 
-            is equivalent to this definition:
+	        is equivalent to this definition:
 
-                   INCREMENTAL_REACTIONS true
-                   REACTION
-                        H2O 1
-                        -36 -4 -4 -4 -.25 -.25 -0.19 -0.1 -0.1 -0.1
-                        -0.1  -0.05 -0.05 -0.05  moles
+	               INCREMENTAL_REACTIONS true
+	               REACTION
+	                    H2O 1
+	                    -36 -4 -4 -4 -.25 -.25 -0.19 -0.1 -0.1 -0.1
+	                    -0.1  -0.05 -0.05 -0.05  moles
 
-        
+	    
 
 *       Added Pitzer activity formulation. Use pitzer.dat database
-        to invoke the Pitzer model. Should have same capabilities
-        as ion-association model except explicit diffuse layer 
-        calculation is not implemented with the Pitzer model.
-        New keyword is PITZER with following options:
+	    to invoke the Pitzer model. Should have same capabilities
+	    as ion-association model except explicit diffuse layer 
+	    calculation is not implemented with the Pitzer model.
+	    New keyword is PITZER with following options:
 
-        PITZER
-        -MacInnes   T/F   # uses MacInnes assumption or unscaled for
-                          # individual activities and activity coefficients
-        -B0
-          Na+       Cl-       0.0765     -777.03     -4.4706        0.008946   -3.3158E-6
-        -B1                                              
-          Na+       Cl-       0.2664        0           0           6.1608E-5   1.0715E-6
-        -B2
-          Mg+2      SO4-2    -37.23         0           0          -0.253
-        -C0
-          Na+       Cl-       0.00127     33.317      0.09421    -4.655E-5
-        -THETA
-          K+        Na+      -0.012
-        -LAMDA
-          Na+       CO2       0.1
-        -ZETA
-          H+        Cl-       B(OH)3    -0.0102
-        -PSI
-          Na+       K+        Cl-       -0.0018
+	    PITZER
+	    -MacInnes   T/F   # uses MacInnes assumption or unscaled for
+	                      # individual activities and activity coefficients
+	    -B0
+	      Na+       Cl-       0.0765     -777.03     -4.4706        0.008946   -3.3158E-6
+	    -B1                                              
+	      Na+       Cl-       0.2664        0           0           6.1608E-5   1.0715E-6
+	    -B2
+	      Mg+2      SO4-2    -37.23         0           0          -0.253
+	    -C0
+	      Na+       Cl-       0.00127     33.317      0.09421    -4.655E-5
+	    -THETA
+	      K+        Na+      -0.012
+	    -LAMDA
+	      Na+       CO2       0.1
+	    -ZETA
+	      H+        Cl-       B(OH)3    -0.0102
+	    -PSI
+	      Na+       K+        Cl-       -0.0018
 
-        A five-term expression for temperature dependence is available
-        for all Pitzer parameter values: 
-            P = A0 + A1*(1/TK - 1/TR) + A2log(TK/TR) + A3*(TK-TR) +
-                A4*(TK*TK - TR*TR),
-        where TK is Kelvin and TR is 298.15.
+	    A five-term expression for temperature dependence is available
+	    for all Pitzer parameter values: 
+	        P = A0 + A1*(1/TK - 1/TR) + A2log(TK/TR) + A3*(TK-TR) +
+	            A4*(TK*TK - TR*TR),
+	    where TK is Kelvin and TR is 298.15.
 
 *       Cl1mp is a new multiple precision version of routine cl1,
-        a simplex-based optimization routine. Cl1mp was develeped
-        by using the Gnu Multiple Precision package (gmp).
-        Calculations are carried out to about 30 significant
-        digits. Cl1mp may help in some situations where roundoff 
-        errors are a problem, but it is still possible that roundoff 
-        errors will cause cl1mp to fail to find a solution to an 
-        optimization problem. The mp version has the following 
-        options in INVERSE_MODELING:
+	    a simplex-based optimization routine. Cl1mp was develeped
+	    by using the Gnu Multiple Precision package (gmp).
+	    Calculations are carried out to about 30 significant
+	    digits. Cl1mp may help in some situations where roundoff 
+	    errors are a problem, but it is still possible that roundoff 
+	    errors will cause cl1mp to fail to find a solution to an 
+	    optimization problem. The mp version has the following 
+	    options in INVERSE_MODELING:
 
-                -multiple_precision T/F--causes the mp version 
-                        to be used in inverse modeling calculations.
-                -mp_tolerance 1e-12--tolerance for mp version of
-                        cl1. As in cl1, numbers less than the
-                        tolerance are considered to be zero. 
-                        1e-12 is the default.
-                -censor_mp 1e-20--as calculations occur in the
-                        linear equation array, elements less
-                        than this value are set to zero. Default
-                        is 1e-20. A value of 0.0 causes no
-                        censoring to occur.
+	            -multiple_precision T/F--causes the mp version 
+	                    to be used in inverse modeling calculations.
+	            -mp_tolerance 1e-12--tolerance for mp version of
+	                    cl1. As in cl1, numbers less than the
+	                    tolerance are considered to be zero. 
+	                    1e-12 is the default.
+	            -censor_mp 1e-20--as calculations occur in the
+	                    linear equation array, elements less
+	                    than this value are set to zero. Default
+	                    is 1e-20. A value of 0.0 causes no
+	                    censoring to occur.
 
 ------------------------------------------------------------
 Version 2.11:
 ------------------------------------------------------------
 
 *       A new database, minteq.v4.dat, has been translated from
-        version 4.02 of MINTEQA2 and is included in all
-        distributions. The database minteq.dat from earlier
-        version of MINTEQA2 has been slightly revised and is 
-        also included.
+	    version 4.02 of MINTEQA2 and is included in all
+	    distributions. The database minteq.dat from earlier
+	    version of MINTEQA2 has been slightly revised and is 
+	    also included.
 
 ------------------------------------------------------------
 Version 2.10:
 ------------------------------------------------------------
 
-        No new features.
+	    No new features.
 
 ------------------------------------------------------------
 Version 2.9:
 ------------------------------------------------------------
 *       Added new keyword COPY that allows a data entity 
-                to be copied from one index to a new index 
-                or to a range of indices. Format is
+	            to be copied from one index to a new index 
+	            or to a range of indices. Format is
 
-        COPY keyword index index_start[-index_end]
+	    COPY keyword index index_start[-index_end]
 
-        where keyword may be    SOLUTION
-                                EQUILIBRIUM_PHASES
-                                EXCHANGE
-                                GAS_PHASE
-                                KINETICS
-                                MIX
-                                REACTION
-                                REACTION_TEMPERATURE
-                                SOLID_SOLUTION
-                                SURFACE
+	    where keyword may be    SOLUTION
+	                            EQUILIBRIUM_PHASES
+	                            EXCHANGE
+	                            GAS_PHASE
+	                            KINETICS
+	                            MIX
+	                            REACTION
+	                            REACTION_TEMPERATURE
+	                            SOLID_SOLUTION
+	                            SURFACE
 
 *       Added new Basic functions
-        b$ = PAD(a$, 20)   pads a$ to a total of 20 characters
-                with spaces and stores result in b$. PAD returns
-                a copy of a$ if a$ is more than 20 characters.
-        i = INSTR(a$, b$)  sets i to the character position of
-                string b$ in a$, 0 in not found.
-        b$ = LTRIM(a$)     trims white space from beginning of 
-                string a$ and stores result in b$.
-        b$ = RTRIM(a$)     trims white space from end of string 
-                a$ and stores result in b$.
-        b$ = TRIM(a$)     trims white space from beginning and
-                end of string a$ and stores result in b$.
+	    b$ = PAD(a$, 20)   pads a$ to a total of 20 characters
+	            with spaces and stores result in b$. PAD returns
+	            a copy of a$ if a$ is more than 20 characters.
+	    i = INSTR(a$, b$)  sets i to the character position of
+	            string b$ in a$, 0 in not found.
+	    b$ = LTRIM(a$)     trims white space from beginning of 
+	            string a$ and stores result in b$.
+	    b$ = RTRIM(a$)     trims white space from end of string 
+	            a$ and stores result in b$.
+	    b$ = TRIM(a$)     trims white space from beginning and
+	            end of string a$ and stores result in b$.
 
 
 *       Added new Basic function SYS that calculates the
-        total amount of an element in all phases (solution,
-        equilibrium_phases, surfaces, exchangers, solid solutions, 
-        and gas phase). KINETIC reactions are not included.
-        The function has two forms: (1) one element name as an
-        argument (variable names are user specified)
+	    total amount of an element in all phases (solution,
+	    equilibrium_phases, surfaces, exchangers, solid solutions, 
+	    and gas phase). KINETIC reactions are not included.
+	    The function has two forms: (1) one element name as an
+	    argument (variable names are user specified)
 
-        10 t = SYS("As")
+	    10 t = SYS("As")
 
-        the function will return the total arsenic in the system.
-        (2) 5 arguments
+	    the function will return the total arsenic in the system.
+	    (2) 5 arguments
 
-        10 t = SYS("As", count_species, names$, types$, moles)
+	    10 t = SYS("As", count_species, names$, types$, moles)
 
-        will return the total arsenic in the system to t; count_species--
-        the number of species that contain arsenic, including
-        solution, equilibrium_phases, surfaces, exchangers, solid solutions, 
-        and gas phase species; names$--a character array that has the
-        name of each species; type$--a character array that specifies the
-        type of phase for the species, aq, equi, surf, ex, s_s, gas, diff. 
-        Diff refers to the amount of the element in the diffuse layer of 
-        a surface when the explicit diffuse layer calculation is used; 
-        moles--an array containing the number of moles of the element in 
-        the species. The sum of moles(i) is equal to tot.
+	    will return the total arsenic in the system to t; count_species--
+	    the number of species that contain arsenic, including
+	    solution, equilibrium_phases, surfaces, exchangers, solid solutions, 
+	    and gas phase species; names$--a character array that has the
+	    name of each species; type$--a character array that specifies the
+	    type of phase for the species, aq, equi, surf, ex, s_s, gas, diff. 
+	    Diff refers to the amount of the element in the diffuse layer of 
+	    a surface when the explicit diffuse layer calculation is used; 
+	    moles--an array containing the number of moles of the element in 
+	    the species. The sum of moles(i) is equal to tot.
 
-        SYS has several special arguments for the form 
-        SYS("arg", count, names$, types$, values)
-                arg     is one of the options listed below.
-                count   is a single numeric value and is the number of elements
-                                in the following arrays.
-                name$   is an array of string values.
-                type$   is an array of string values.
-                values  is an array of numeric values.
+	    SYS has several special arguments for the form 
+	    SYS("arg", count, names$, types$, values)
+	            arg     is one of the options listed below.
+	            count   is a single numeric value and is the number of elements
+	                            in the following arrays.
+	            name$   is an array of string values.
+	            type$   is an array of string values.
+	            values  is an array of numeric values.
 
-        Values of arg:
+	    Values of arg:
 
-        elt_name        returns total number of moles of element in system.
-                        count is the number of species for the element in
-                                the system, including aqueous, exchange, surface,
-                                equilibrium_phase, solid solution component, and
-                                gas phase "species".
-                        Arrays are filled for each "species"; values are moles.
-        "elements"      returns total number of moles of dissolved elements other
-                                than H and O.
-                        count is number of elements, valence states, 
-                                exchangers, and surfaces.
-                        Arrays are filled for each element and valence state,
-                                type is "dis"; exchanger, type is "ex",
-                                and surface, type is "surf". Values are moles.
-        "phases"        returns maximum saturation index of all phases.
-                        count is number of phases in system.
-                        Arrays are filled for each phase; values are
-                                saturation indexes.
-        "aq"            returns sum of moles of all aqueous species.
-                        count is number of aqueous species in system.
-                        Arrays are filled with each aqueous species;
-                                values are moles.
-        "ex"            returns sum of moles of all exchange species.
-                        count is number of exchange species in system.
-                        Arrays are filled with each exchange species;
-                                values are moles.
-        "surf"          returns sum of moles of all surface species.
-                        count is number of surface species in system.
-                        Arrays are filled with each surface species;
-                                values are moles.
-        "s_s"           returns sum of moles of all solid solution components.
-                        count is number of solid solution components in system.
-                        Arrays are filled with each solid solution component;
-                                values are moles.
-        "gas"           returns sum of moles of all gas components.
-                        count is number of gas components in system.
-                        Arrays are filled with each gas component;
-                                values are moles.
+	    elt_name        returns total number of moles of element in system.
+	                    count is the number of species for the element in
+	                            the system, including aqueous, exchange, surface,
+	                            equilibrium_phase, solid solution component, and
+	                            gas phase "species".
+	                    Arrays are filled for each "species"; values are moles.
+	    "elements"      returns total number of moles of dissolved elements other
+	                            than H and O.
+	                    count is number of elements, valence states, 
+	                            exchangers, and surfaces.
+	                    Arrays are filled for each element and valence state,
+	                            type is "dis"; exchanger, type is "ex",
+	                            and surface, type is "surf". Values are moles.
+	    "phases"        returns maximum saturation index of all phases.
+	                    count is number of phases in system.
+	                    Arrays are filled for each phase; values are
+	                            saturation indexes.
+	    "aq"            returns sum of moles of all aqueous species.
+	                    count is number of aqueous species in system.
+	                    Arrays are filled with each aqueous species;
+	                            values are moles.
+	    "ex"            returns sum of moles of all exchange species.
+	                    count is number of exchange species in system.
+	                    Arrays are filled with each exchange species;
+	                            values are moles.
+	    "surf"          returns sum of moles of all surface species.
+	                    count is number of surface species in system.
+	                    Arrays are filled with each surface species;
+	                            values are moles.
+	    "s_s"           returns sum of moles of all solid solution components.
+	                    count is number of solid solution components in system.
+	                    Arrays are filled with each solid solution component;
+	                            values are moles.
+	    "gas"           returns sum of moles of all gas components.
+	                    count is number of gas components in system.
+	                    Arrays are filled with each gas component;
+	                            values are moles.
 
 *       Added new Basic function, DESCRIPTION, that has the value
-        defined for the description field of the SOLUTION keyword line. 
+	    defined for the description field of the SOLUTION keyword line. 
 
 *       Added alternative ordinary differential equation solver
-        called CVODE, a set of C routines from the Lawrence 
-        Livermore National Labs. CVODE is part of the SUNDIALS
-        package. CVODE is used in place of the Runge Kutta method
-        when "-cvode true" is used within a KINETICS data block.
+	    called CVODE, a set of C routines from the Lawrence 
+	    Livermore National Labs. CVODE is part of the SUNDIALS
+	    package. CVODE is used in place of the Runge Kutta method
+	    when "-cvode true" is used within a KINETICS data block.
 
-        KINETICS
-                -cvode true
+	    KINETICS
+	            -cvode true
 
 ------------------------------------------------------------
 Version 2.8:
 ------------------------------------------------------------
 
-        No new features.
+	    No new features.
 
 ------------------------------------------------------------
 Version 2.7:
 ------------------------------------------------------------
 Changed format of selected output file:
-        Removed quotations surrounding strings in headings.
-        Removed quotations surrounding strings in state variable.
-        All fields are 12 or 20 places depending on 
-                -high_precision.
-        Headings are not truncated even if longer than 
-                specified precision.
-        For isotopes, missing value is -9999.9
-        Selected output is updated each simulation.
-                If a species or phase is defined
-                subsequent to the simulation where SELECTED_OUTPUT
-                was defined it will appear in the selected output
-                file in the simulation in which it is defined and
-                in subsequent simulations.
+	    Removed quotations surrounding strings in headings.
+	    Removed quotations surrounding strings in state variable.
+	    All fields are 12 or 20 places depending on 
+	            -high_precision.
+	    Headings are not truncated even if longer than 
+	            specified precision.
+	    For isotopes, missing value is -9999.9
+	    Selected output is updated each simulation.
+	            If a species or phase is defined
+	            subsequent to the simulation where SELECTED_OUTPUT
+	            was defined it will appear in the selected output
+	            file in the simulation in which it is defined and
+	            in subsequent simulations.
 
 Added strings for each file, which can be extracted from the
-        executable file with the "ident" command.
+	    executable file with the "ident" command.
 
 Fixed null pointer for isotope_ratios if Basic routine 
-        was undefined.
+	    was undefined.
 
 Fixed problem in C++ if structure name is same as member name.
-        logk member of logk structure was renamed to log_k.
+	    logk member of logk structure was renamed to log_k.
 
 Added identifier -add_constant to PHASES, EXCHANGE_SPECIES,
-        SOLUTION_SPECIES, and SURFACE_SPECIES. 
+	    SOLUTION_SPECIES, and SURFACE_SPECIES. 
 
-        -add_constant  -0.301  
+	    -add_constant  -0.301  
 
-        log K is augmented by the specified constant. 
+	    log K is augmented by the specified constant. 
 
 
 Theory and implementation of isotopes in PHREEQC is documented in:
@@ -5391,153 +5399,153 @@ Investigations Report 02-4172, 129 p.
 Added KEYWORDS:
 
 ISOTOPES
-        Element
-        -isotope  isotope_name units standard_ratio
-        -total_is_major  T/F (OPTION IS DISABLED!!)
+	    Element
+	    -isotope  isotope_name units standard_ratio
+	    -total_is_major  T/F (OPTION IS DISABLED!!)
 
 CALCULATE_VALUES
-        Name
-        -start
-        Basic statements, must have SAVE
-        -end
+	    Name
+	    -start
+	    Basic statements, must have SAVE
+	    -end
 
 ISOTOPE_RATIOS (for printing)
-        Name=Calculate_values_name      Isotope_name
+	    Name=Calculate_values_name      Isotope_name
 
 ISOTOPE_ALPHAS (for printing)
-        Name=Calculate_values_name      Named_logk=named_expression_name
+	    Name=Calculate_values_name      Named_logk=named_expression_name
 
 Basic functions:
-        calc_value("calc_value_name")           evaluates a definition of CALCULATE_VALUES
-        lk_named("name")                        log10(K) of definition in NAMED_EXPRESSIONS
-        lk_phase("name")                        log10(K) of definition in PHASES
-        lk_species("name")                      log10(K) of definition in (SOLUTION, EXCHANGE, SURFACE)_SPECIES
-        sum_gas("template","element")           Sum of element in gases with specified template, moles.
-                                                Example:
-                                                template="{C,[13C],[14C]}{O,[18O]}2" includes all CO2 gases
-        sum_species("template","element")       Sum of element in aqueous, exchange, and surface species with
-                                                specified template (moles)
-        sum_s_s("s_s_name","element")           Sum of element in a specified solid solution (moles)
+	    calc_value("calc_value_name")           evaluates a definition of CALCULATE_VALUES
+	    lk_named("name")                        log10(K) of definition in NAMED_EXPRESSIONS
+	    lk_phase("name")                        log10(K) of definition in PHASES
+	    lk_species("name")                      log10(K) of definition in (SOLUTION, EXCHANGE, SURFACE)_SPECIES
+	    sum_gas("template","element")           Sum of element in gases with specified template, moles.
+	                                            Example:
+	                                            template="{C,[13C],[14C]}{O,[18O]}2" includes all CO2 gases
+	    sum_species("template","element")       Sum of element in aqueous, exchange, and surface species with
+	                                            specified template (moles)
+	    sum_s_s("s_s_name","element")           Sum of element in a specified solid solution (moles)
 
 PRINT keyword:
-        -initial_isotopes  T/F
-        -isotope_ratios    T/F
-        -isotope_alphas    T/F
-        -censor_species    1e-8   # omit species from Distribution of Species if less than 
-                                  # relative minimum of an element or element redox state
-                                  # total concentration
+	    -initial_isotopes  T/F
+	    -isotope_ratios    T/F
+	    -isotope_alphas    T/F
+	    -censor_species    1e-8   # omit species from Distribution of Species if less than 
+	                              # relative minimum of an element or element redox state
+	                              # total concentration
 
 SELECTED_OUTPUT keyword:
-        -calculate_values  name1 name2 ...
-        -isotopes minor_isotope1 minor_isotope2 ....
+	    -calculate_values  name1 name2 ...
+	    -isotopes minor_isotope1 minor_isotope2 ....
 
 Added functions LK_SPECIES, LK_NAMED, LK_PHASE for Basic
-        interpreter. LK_SPECIES("CaHCO3+") returns the
-        log k for the association reaction for the ion pair
-        CaHCO3+ at the current temperature. The log K is 
-        for the reaction as defined in the database or 
-        input file. Similarly, 
-        LK_NAMED("Log_alpha_18O_CO2(aq)/CO2(g)") returns the 
-        value for the log K at the current temperature using
-        expressions defined in NAMED_LOG_K data block; 
-        LK_PHASE("Calcite") returns the value of log K 
-        for calcite at the current temperature for the 
-        dissociation reaction defined in the database or 
-        input file. Values are "log10" values.
+	    interpreter. LK_SPECIES("CaHCO3+") returns the
+	    log k for the association reaction for the ion pair
+	    CaHCO3+ at the current temperature. The log K is 
+	    for the reaction as defined in the database or 
+	    input file. Similarly, 
+	    LK_NAMED("Log_alpha_18O_CO2(aq)/CO2(g)") returns the 
+	    value for the log K at the current temperature using
+	    expressions defined in NAMED_LOG_K data block; 
+	    LK_PHASE("Calcite") returns the value of log K 
+	    for calcite at the current temperature for the 
+	    dissociation reaction defined in the database or 
+	    input file. Values are "log10" values.
 Example for Basic program:
-        10 PRINT "Log10 KCalcite: ", LK_PHASE("Calcite")
-        20 PRINT "Log10 KCaHCO3+: ", LK_SPECIES("CaHCO3+")
-        30 PRINT " 1000ln(alpha): ", LK_NAMED("Log_alpha_18O_CO2(aq)/CO2(g)")*LOG(10)*1000
+	    10 PRINT "Log10 KCalcite: ", LK_PHASE("Calcite")
+	    20 PRINT "Log10 KCaHCO3+: ", LK_SPECIES("CaHCO3+")
+	    30 PRINT " 1000ln(alpha): ", LK_NAMED("Log_alpha_18O_CO2(aq)/CO2(g)")*LOG(10)*1000
 
 NAMED_EXPRESSION--New keyword data block.
 
-        This data block was implemented to facilitate isotopic
-        calculations.  It allows analytical expressions that
-        are functions of temperature to be defined. The purpose
-        is to separate the fractionation factors from the log
-        K, so that the fractionation factor or its temperature
-        dependence can be easily modified. The named expression
-        can be added to a log K for a species or phase by the
-        -add_logk identifier in SOLUTION_SPECIES
-        EXCHANGE_SPECIES, SURFACE_SPECIES, or PHASES data
-        block. Log K, Delta H, and analytical expressions for a 
-        log K can be defined with identifiers -log_k, -delta_h,
-        and -analytical_expression as described in SOLUTION_SPECIES
-        in WRIR 99-4259. Fractionation factors are often defined
-        as 1000*ln(alpha). The identifier -ln_alpha1000 can be used
-        to enter data in this form. The analytical expression is the
-        same as defined in SOLUTION_SPECIES, but the result of the 
-        expression is converted to log10(alpha) by dividing by 
-        1000*ln(10) before it is summed into log K values.
+	    This data block was implemented to facilitate isotopic
+	    calculations.  It allows analytical expressions that
+	    are functions of temperature to be defined. The purpose
+	    is to separate the fractionation factors from the log
+	    K, so that the fractionation factor or its temperature
+	    dependence can be easily modified. The named expression
+	    can be added to a log K for a species or phase by the
+	    -add_logk identifier in SOLUTION_SPECIES
+	    EXCHANGE_SPECIES, SURFACE_SPECIES, or PHASES data
+	    block. Log K, Delta H, and analytical expressions for a 
+	    log K can be defined with identifiers -log_k, -delta_h,
+	    and -analytical_expression as described in SOLUTION_SPECIES
+	    in WRIR 99-4259. Fractionation factors are often defined
+	    as 1000*ln(alpha). The identifier -ln_alpha1000 can be used
+	    to enter data in this form. The analytical expression is the
+	    same as defined in SOLUTION_SPECIES, but the result of the 
+	    expression is converted to log10(alpha) by dividing by 
+	    1000*ln(10) before it is summed into log K values.
 
 NAMED_EXPRESSIONS
-        Log_K_calcite           #       CaCO3 + 2H3O+ = Ca+2 + 3H2O + CO2
-                log_k           8.201   
-                delta_h         -8.035  kcal
-                -analytic       292.29  0.015455        -24146.841      -94.16451       2248628.9 
+	    Log_K_calcite           #       CaCO3 + 2H3O+ = Ca+2 + 3H2O + CO2
+	            log_k           8.201   
+	            delta_h         -8.035  kcal
+	            -analytic       292.29  0.015455        -24146.841      -94.16451       2248628.9 
 
-        Log_alpha_18O_CO2(aq)/Calcite
-                -ln_alpha1000   3.8498  0.0     10.611e3        0.0     -1.8034e6
+	    Log_alpha_18O_CO2(aq)/Calcite
+	            -ln_alpha1000   3.8498  0.0     10.611e3        0.0     -1.8034e6
 
-        Log_alpha_13C_CO2(aq)/Calcite           
-                -ln_alpha1000   2.72    0.0     0.0     0.0     -1.1877e6
+	    Log_alpha_13C_CO2(aq)/Calcite           
+	            -ln_alpha1000   2.72    0.0     0.0     0.0     -1.1877e6
 
 ------------------------------------------------------------
 Added identifier -add_logk to SOLUTION_SPECIES
-        EXCHANGE_SPECIES, SURFACE_SPECIES, and PHASES data
-        block.
+	    EXCHANGE_SPECIES, SURFACE_SPECIES, and PHASES data
+	    block.
 
-        Allows a named expression to be added to the definition
-        of the log K for a species or phase. In the following
-        example, the log K for the phase Ca[14C][18O]3 is summed from
-        four parts, one defined with the log_k identifier and the
-        other three parts from expressions defined in NAMED_EXPRESSIONS.
-        The named expression is multiplied by the coefficient at the
-        end of the line before it is summed into the log K. A missing
-        coefficient is 1.0 by default.
+	    Allows a named expression to be added to the definition
+	    of the log K for a species or phase. In the following
+	    example, the log K for the phase Ca[14C][18O]3 is summed from
+	    four parts, one defined with the log_k identifier and the
+	    other three parts from expressions defined in NAMED_EXPRESSIONS.
+	    The named expression is multiplied by the coefficient at the
+	    end of the line before it is summed into the log K. A missing
+	    coefficient is 1.0 by default.
 
 PHASES
-        Ca[13C][18O]3
-        Ca[13C][18O]3 + 3CO2 + 2H3O+ = Ca+2 + 3H2O + 3CO[18O] + [13C]O2
-        log_k           0.903089986991                          # 3*log10(2)
-        -add_logk       Log_K_calcite                           1.0
-        -add_logk       Log_alpha_13C_CO2(aq)/Calcite           1.0
-        -add_logk       Log_alpha_18O_CO2(aq)/Calcite           3.0
+	    Ca[13C][18O]3
+	    Ca[13C][18O]3 + 3CO2 + 2H3O+ = Ca+2 + 3H2O + 3CO[18O] + [13C]O2
+	    log_k           0.903089986991                          # 3*log10(2)
+	    -add_logk       Log_K_calcite                           1.0
+	    -add_logk       Log_alpha_13C_CO2(aq)/Calcite           1.0
+	    -add_logk       Log_alpha_18O_CO2(aq)/Calcite           3.0
 
 
 SOLUTION keyword:
-        At present, can only define isotopes in the units defined in ISOTOPES.
+	    At present, can only define isotopes in the units defined in ISOTOPES.
 
 ------------------------------------------------------------
 Version 2.6:
 ------------------------------------------------------------
 
-        No new features.
+	    No new features.
 
 ------------------------------------------------------------
 Version 2.5:
 ------------------------------------------------------------
 Added the capability to use square brackets to define an
-        "element" name. The brackets act like quotation marks
-        in that any character string can be used within the 
-        brackets as an element name. For example, [Fe3], [13C],
-        and [N5] are now legal "element" names. All element 
-        names without brackets must begin with a capital letter, 
-        followed by zero or more lower case letters and underscores.
+	    "element" name. The brackets act like quotation marks
+	    in that any character string can be used within the 
+	    brackets as an element name. For example, [Fe3], [13C],
+	    and [N5] are now legal "element" names. All element 
+	    names without brackets must begin with a capital letter, 
+	    followed by zero or more lower case letters and underscores.
 
 Added identifier -activity_water for a species in SOLUTION_SPECIES
-        data block. This identifier has been added for future updates
-        that will allow isotopic calculations. It is intended to be
-        used only for isotopic variations of H2O, like D2O or 
-        H2[O18]. It forces the activity coefficient for the 
-        species to be activity(water)/55.5. This effectively sets 
-        the activity of the species to the mole fraction in 
-        solution.
+	    data block. This identifier has been added for future updates
+	    that will allow isotopic calculations. It is intended to be
+	    used only for isotopic variations of H2O, like D2O or 
+	    H2[O18]. It forces the activity coefficient for the 
+	    species to be activity(water)/55.5. This effectively sets 
+	    the activity of the species to the mole fraction in 
+	    solution.
 
 Added identifier -bad_step_max to KINETICS data block.
-        An integer following -bad_step_max gives the maximum number 
-        of times a rate integration may fail before execution of the
-        program is terminated. Default is 500.
+	    An integer following -bad_step_max gives the maximum number 
+	    of times a rate integration may fail before execution of the
+	    program is terminated. Default is 500.
 
 ------------------------------------------------------------
 Version 2.4:
@@ -5546,120 +5554,120 @@ Version 2.4:
 ------------------------------------------------------------
 Added identifier -warnings to PRINT keyword. 
 
-        An integer following -warnings gives the maximum number 
-        of warnings to print into the output file. A negative 
-        number allows all warnings to be printed.
+	    An integer following -warnings gives the maximum number 
+	    of warnings to print into the output file. A negative 
+	    number allows all warnings to be printed.
 
-        Example:        -warnings 20
+	    Example:        -warnings 20
 
 ------------------------------------------------------------
 Changed the results of the function CELL_NO in Basic programs.
 
-        Function cell_no in Basic now prints a number equivalent 
-        to -solution in SELECTED_OUTPUT data block. It gives the 
-        solution number for initial solution calculations and the 
-        solution being used in batch reaction calculations. 
-        Result is the same as previous versions for ADVECTION or 
-        TRANSPORT calculations.
+	    Function cell_no in Basic now prints a number equivalent 
+	    to -solution in SELECTED_OUTPUT data block. It gives the 
+	    solution number for initial solution calculations and the 
+	    solution being used in batch reaction calculations. 
+	    Result is the same as previous versions for ADVECTION or 
+	    TRANSPORT calculations.
 
 ------------------------------------------------------------
 Version 2.3:
 ------------------------------------------------------------
 DATABASE--New keyword data block
 
-        It must be the first keyword in the input file. 
-        The character string following the keyword is 
-        the pathname for the database file to be used
-        in the calculation. The file that is specified
-        takes precedence over any default database
-        name, including environmental variable
-        PHREEQC_DATABASE and command line arguments.
+	    It must be the first keyword in the input file. 
+	    The character string following the keyword is 
+	    the pathname for the database file to be used
+	    in the calculation. The file that is specified
+	    takes precedence over any default database
+	    name, including environmental variable
+	    PHREEQC_DATABASE and command line arguments.
 
 LLNL_AQUEOUS_MODEL_PARAMETERS--New keyword data block
 
-        Added new keyword to make aqueous model similar to
-        EQ3/6 and Geochemists Workbench when using
-        llnl.dat as the database file. Values
-        of Debye-Hückel a and b and bdot (ionic strength
-        coefficient) are read at fixed temperatures.
-        Linear interpolation occurs between temperatures.
+	    Added new keyword to make aqueous model similar to
+	    EQ3/6 and Geochemists Workbench when using
+	    llnl.dat as the database file. Values
+	    of Debye-Hückel a and b and bdot (ionic strength
+	    coefficient) are read at fixed temperatures.
+	    Linear interpolation occurs between temperatures.
 
-        New options for SOLUTION_SPECIES are
-                -llnl_gamma  a   , where a is the ion-size parameter.
-                -co2_llnl_gamma  , indicates the temperature dependent
-                        function for the bdot term given in 
-                        -co2_coefs of LLNL_AQUEOUS_MODEL_PARAMETERS
-                        will be used. Applies to uncharged
-                        species only.
+	    New options for SOLUTION_SPECIES are
+	            -llnl_gamma  a   , where a is the ion-size parameter.
+	            -co2_llnl_gamma  , indicates the temperature dependent
+	                    function for the bdot term given in 
+	                    -co2_coefs of LLNL_AQUEOUS_MODEL_PARAMETERS
+	                    will be used. Applies to uncharged
+	                    species only.
 
 LLNL_AQUEOUS_MODEL_PARAMETERS
 -temperatures
-         0.0100   25.0000   60.0000  100.0000
-       150.0000  200.0000  250.0000  300.0000
+	     0.0100   25.0000   60.0000  100.0000
+	   150.0000  200.0000  250.0000  300.0000
 #debye huckel a (adh)
 -dh_a
-         0.4939    0.5114    0.5465    0.5995
-         0.6855    0.7994    0.9593    1.2180
+	     0.4939    0.5114    0.5465    0.5995
+	     0.6855    0.7994    0.9593    1.2180
 #debye huckel b (bdh)
 -dh_b
-         0.3253    0.3288    0.3346    0.3421
-         0.3525    0.3639    0.3766    0.3925
+	     0.3253    0.3288    0.3346    0.3421
+	     0.3525    0.3639    0.3766    0.3925
 -bdot
-         0.0394    0.0410    0.0438    0.0460
-         0.0470    0.0470    0.0340    0.0000
+	     0.0394    0.0410    0.0438    0.0460
+	     0.0470    0.0470    0.0340    0.0000
 #cco2   (coefficients for the Drummond (1981) polynomial)
 -co2_coefs
-        -1.0312              0.0012806
-          255.9                 0.4445
-      -0.001606
+	    -1.0312              0.0012806
+	      255.9                 0.4445
+	  -0.001606
 
 ------------------------------------------------------------
 Added function SURF to Basic.
 
-        SURF("element", "surface") gives the amount of element 
-        sorbed on "surface". "surface" should be the surface 
-        name, not the surface-site name (that is, no underscore).
+	    SURF("element", "surface") gives the amount of element 
+	    sorbed on "surface". "surface" should be the surface 
+	    name, not the surface-site name (that is, no underscore).
 
 ------------------------------------------------------------
 Allow decimals in definition of secondary master species.
 
-        Some redox states do not average to integers,
-        for convenience in identifying them, decimal numbers
-        may be used within the parentheses that define the 
-        redox state, example S(0.3) could be used in the
-        MASTER_SPECIES data block for the valence state of
-        aqueous species S6-2.
+	    Some redox states do not average to integers,
+	    for convenience in identifying them, decimal numbers
+	    may be used within the parentheses that define the 
+	    redox state, example S(0.3) could be used in the
+	    MASTER_SPECIES data block for the valence state of
+	    aqueous species S6-2.
 
 ------------------------------------------------------------
 Eliminate echo of input file in PRINT data block. 
 
-        -echo_input T/F turns echoing on and off. 
-        Default is true, initial value is true.
-        
+	    -echo_input T/F turns echoing on and off. 
+	    Default is true, initial value is true.
+	    
 ------------------------------------------------------------
 Added option for an equilibrium-phase to dissolve only. 
-        "dis" is added at the end of a line defining an equilibrium-
-                phase. No data fields may be omitted. Should not
-                be used when adding an alternative reaction.
-        Example:
-                EQUILIBRIUM_PHASES
-                Dolomite 0.0  0.001 dis
+	    "dis" is added at the end of a line defining an equilibrium-
+	            phase. No data fields may be omitted. Should not
+	            be used when adding an alternative reaction.
+	    Example:
+	            EQUILIBRIUM_PHASES
+	            Dolomite 0.0  0.001 dis
 
 ------------------------------------------------------------
 Version 2.2:
 ------------------------------------------------------------
 Added function EDL to Basic.
-        EDL("element", "surface") gives the amount of 
-        element in the diffuse layer for "surface", not
-        including sorbed species. "surface" should be 
-        the surface name, not the surface-site name 
-        (that is, no underscore).
+	    EDL("element", "surface") gives the amount of 
+	    element in the diffuse layer for "surface", not
+	    including sorbed species. "surface" should be 
+	    the surface name, not the surface-site name 
+	    (that is, no underscore).
 
-        Special values for "element" include:
-                "charge" - gives surface charge, equivalents.
-                "sigma"  - surface charge density, C/m**2.
-                "psi"    - potential at the surface, Volts.
-                "water"  - mass of water in the diffuse layer, kg.
+	    Special values for "element" include:
+	            "charge" - gives surface charge, equivalents.
+	            "sigma"  - surface charge density, C/m**2.
+	            "psi"    - potential at the surface, Volts.
+	            "water"  - mass of water in the diffuse layer, kg.
 
 ------------------------------------------------------------
 End of Features not documented in WRIR 99-4259.
@@ -5676,1544 +5684,1544 @@ End of Features not documented in WRIR 99-4259.
 ------------------------------------------------------------
 Version @PHREEQC_VER@: @PHREEQC_DATE@
 ------------------------------------------------------------
-        --------
-        svn 5570
-        -------- 
-        In SELECTED_OUTPUT; -totals, a redox state defined 
-        with a "+" sign, such as Fe(+3), was not recognized
-        ("Fe(3)" worked correctly). Now Fe(+3) is 
-        synonymous with Fe(3).
-        
+	    --------
+	    svn 5570
+	    -------- 
+	    In SELECTED_OUTPUT; -totals, a redox state defined 
+	    with a "+" sign, such as Fe(+3), was not recognized
+	    ("Fe(3)" worked correctly). Now Fe(+3) is 
+	    synonymous with Fe(3).
+	    
 ------------------------------------------------------------
 Version 2.18.0: April  9, 2011
 ------------------------------------------------------------          
-        --------
-        svn 5212
-        --------
-        Subscript error in solver (ineq) when resetting deltas
-        after optimization failed.
-        
-        --------
-        svn 4996
-        --------
-        Had conversion conversion to Kelvin as 273.16 in Basic
-        function TK, should be 273.15. 
-        
-        --------
-        svn 4955
-        --------
-        Changed O2(g) constant in Amm.dat and iso.dat to
-        definition from llnl.dat.
-        
-        --------
-        svn 4954
-        --------
-        Added two more parameter sets in series of attempts
-        to converge: tolerance/100 and tolerance/1000.
-        
-        --------
-        svn 4943
-        --------
-        Added separate As(3) in sit.dat.
-        
-        --------
-        svn 4854
-        --------
-        Added two additional convergence parameter sets:
-        ineq_tol/100 and ineq_tol/1000.
-        
-        --------
-        svn 4840
-        --------
-        Added missing -dw parameters to MgCO3, MgHCO3, and
-        MgSO4 aqueous species in phreeqc.dat.
-        
+	    --------
+	    svn 5212
+	    --------
+	    Subscript error in solver (ineq) when resetting deltas
+	    after optimization failed.
+	    
+	    --------
+	    svn 4996
+	    --------
+	    Had conversion conversion to Kelvin as 273.16 in Basic
+	    function TK, should be 273.15. 
+	    
+	    --------
+	    svn 4955
+	    --------
+	    Changed O2(g) constant in Amm.dat and iso.dat to
+	    definition from llnl.dat.
+	    
+	    --------
+	    svn 4954
+	    --------
+	    Added two more parameter sets in series of attempts
+	    to converge: tolerance/100 and tolerance/1000.
+	    
+	    --------
+	    svn 4943
+	    --------
+	    Added separate As(3) in sit.dat.
+	    
+	    --------
+	    svn 4854
+	    --------
+	    Added two additional convergence parameter sets:
+	    ineq_tol/100 and ineq_tol/1000.
+	    
+	    --------
+	    svn 4840
+	    --------
+	    Added missing -dw parameters to MgCO3, MgHCO3, and
+	    MgSO4 aqueous species in phreeqc.dat.
+	    
 ------------------------------------------------------------
 Version 2.17.5: September  7, 2010
 ------------------------------------------------------------
-        --------
-        svn 4793
-        --------
+	    --------
+	    svn 4793
+	    --------
 	Revised fix for exponential of negative number
 	in Basic. Error message for negative number raised
 	to a fractional power.
 	
-    
+	
 ------------------------------------------------------------
 Version 2.17.4: September  2, 2010
 ------------------------------------------------------------
-        --------
-        svn 4771
-        --------
-        Added synonyms to TOTMOLE: TOTMOL, TOTMOLES
-        Fixed bug with negative exponential in basic, 
-        for example  -0.006^0.9
+	    --------
+	    svn 4771
+	    --------
+	    Added synonyms to TOTMOLE: TOTMOL, TOTMOLES
+	    Fixed bug with negative exponential in basic, 
+	    for example  -0.006^0.9
 
 ------------------------------------------------------------
 Version 2.17.3: August 12, 2010
 ------------------------------------------------------------
 
-        --------
-        svn 4727
-        --------
-        Increased maximum iterations in cl1 solver. One test
-        case failed after new compiler was installed.
-        
-        --------
-        svn 4700
-        --------
-        Initialized (nearly) all variables in class.
-        
-        --------
-        svn 4697
-        --------
-        Fixed bug with second PITZER data block, parameters
-        were not updated if temperature was not changed.        
-        
-        --------
-        svn 4698
-        --------
-        Modified PHRQ_malloc and PHRQ_free logic. These routines
-        are used in almost all cases.
+	    --------
+	    svn 4727
+	    --------
+	    Increased maximum iterations in cl1 solver. One test
+	    case failed after new compiler was installed.
+	    
+	    --------
+	    svn 4700
+	    --------
+	    Initialized (nearly) all variables in class.
+	    
+	    --------
+	    svn 4697
+	    --------
+	    Fixed bug with second PITZER data block, parameters
+	    were not updated if temperature was not changed.        
+	    
+	    --------
+	    svn 4698
+	    --------
+	    Modified PHRQ_malloc and PHRQ_free logic. These routines
+	    are used in almost all cases.
    
-        --------
-        svn 4694
-        -------- 
-        Initialized variables for V_M structure, rxn->dz (for CD_MUSIC),
-        Fixed problem where definitions in second SIT data block were
-        not added to model.
-        
-        --------
-        svn 4677
-        --------
-        Renamed all variables that "shadowed" class variables.
+	    --------
+	    svn 4694
+	    -------- 
+	    Initialized variables for V_M structure, rxn->dz (for CD_MUSIC),
+	    Fixed problem where definitions in second SIT data block were
+	    not added to model.
+	    
+	    --------
+	    svn 4677
+	    --------
+	    Renamed all variables that "shadowed" class variables.
 	
-        --------
-        svn 4643
-        --------
-        Made isfinite a macro.
-        
-        --------
-        svn 4539
-        --------
-        Fixed bug with long file names in inverse modeling files
-        netpath.fil or model.fil. 
-        
-        --------
-        svn 4490
-        --------
+	    --------
+	    svn 4643
+	    --------
+	    Made isfinite a macro.
+	    
+	    --------
+	    svn 4539
+	    --------
+	    Fixed bug with long file names in inverse modeling files
+	    netpath.fil or model.fil. 
+	    
+	    --------
+	    svn 4490
+	    --------
 	Redox had never been enabled for the SIT formulation.
 	Added the switch to include the hydrogen balance 
-        equation for SIT.
+	    equation for SIT.
 
-        --------
-        svn 4458
-        --------
-        Tweaked the convergence parameters for Pitzer log
-        gamma unknowns. Set a maximum step size for these
-        unknowns. Also changed usage of internal flags
-        for Pitzer calculations related to initial solution
-        calculations. Corrected print of Gamma iterations.
-        
-        --------
-        svn 4399
-        --------
-        Error in PHRQ_calloc. Size of allocated block was
-        not set. Under some situations, could cause serious
-        errors and a crash.
-        
-        --------
-        svn 4376
-        --------
-        Error in logic for removing unstable phases for Pitzer
-        and SIT.
-        
-        --------
-        svn 4233
-        --------
-        Removed duplicate parameter for Na+ -- Cl- in sit.dat.
-        Value of 0.03 was entered erroneously for both Na/Cl and Cl/Na.
-        
+	    --------
+	    svn 4458
+	    --------
+	    Tweaked the convergence parameters for Pitzer log
+	    gamma unknowns. Set a maximum step size for these
+	    unknowns. Also changed usage of internal flags
+	    for Pitzer calculations related to initial solution
+	    calculations. Corrected print of Gamma iterations.
+	    
+	    --------
+	    svn 4399
+	    --------
+	    Error in PHRQ_calloc. Size of allocated block was
+	    not set. Under some situations, could cause serious
+	    errors and a crash.
+	    
+	    --------
+	    svn 4376
+	    --------
+	    Error in logic for removing unstable phases for Pitzer
+	    and SIT.
+	    
+	    --------
+	    svn 4233
+	    --------
+	    Removed duplicate parameter for Na+ -- Cl- in sit.dat.
+	    Value of 0.03 was entered erroneously for both Na/Cl and Cl/Na.
+	    
 ------------------------------------------------------------
 Version 2.17.0: February 25, 2010
 ------------------------------------------------------------
-        --------
-        svn 4115
-        --------
-        Fixed bugs with uninitialized strings in Basic, which
-        caused an error in renumbering with PhreeqcI. Tested
-        most Basic functions. Fixed bugs with LG and GAMMA 
-        functions, which did not return the correct values
-        for H+. GET_POR now returns 0 if it is not a TRANSPORT
-        calculation.
+	    --------
+	    svn 4115
+	    --------
+	    Fixed bugs with uninitialized strings in Basic, which
+	    caused an error in renumbering with PhreeqcI. Tested
+	    most Basic functions. Fixed bugs with LG and GAMMA 
+	    functions, which did not return the correct values
+	    for H+. GET_POR now returns 0 if it is not a TRANSPORT
+	    calculation.
 
 
-        --------
-        svn 4066
-        --------
-        Fixed bug with SIT calculations (and Pitzer). The
-        number of solver iterations was too few (200). With
-        SIT and Pitzer, each species has an unknown, so the
-        number of unknowns is large for a system with many
-        elements. Now set the maximum iterations to be 
-        equal to the number of unknowns plus the number of
-        equations/inequalities. 
+	    --------
+	    svn 4066
+	    --------
+	    Fixed bug with SIT calculations (and Pitzer). The
+	    number of solver iterations was too few (200). With
+	    SIT and Pitzer, each species has an unknown, so the
+	    number of unknowns is large for a system with many
+	    elements. Now set the maximum iterations to be 
+	    equal to the number of unknowns plus the number of
+	    equations/inequalities. 
 
-        --------
-        svn 4023
-        --------
-        Trapped error when -mole_balance option was used in
-        SOLUTION_SPECIES and one of the stated elements was 
-        not defined. 
-        
-        --------
-        svn 4022
-        --------   
-        Redefined CN- and SCN- to be new elements Cyanide and
-        thiocyanate in llnl.dat. Former definitions were not 
-        useful because cyanide and thiocyanate were never
-        stable and defining a master species as CN- caused
-        problems with mole balances, appearing in solutions
-        without any carbon. 
-        
-        --------
-        svn 3901
-        --------
-        Error with equations that included (s) or (g). The
-        equation and log K were correct only for the simulation
-        when initially read. Now equations an log Ks are correct
-        for all simulations. Calculates saturation index from
-        the equation after (s) and (g) are eliminated. 
-        
-        
-        --------
-        svn 3695
-        --------
-        For transport calculations, fixed step_fraction when 
-        nmix == 1 and ishift == 0.
-        
-        --------
-        svn 3684
-        --------
-        Added more precision in writing dump file fields.
-        
-        Multiple REACTIONS were not sorted correctly. Added sort
-        routine to tidy.c.
+	    --------
+	    svn 4023
+	    --------
+	    Trapped error when -mole_balance option was used in
+	    SOLUTION_SPECIES and one of the stated elements was 
+	    not defined. 
+	    
+	    --------
+	    svn 4022
+	    --------   
+	    Redefined CN- and SCN- to be new elements Cyanide and
+	    thiocyanate in llnl.dat. Former definitions were not 
+	    useful because cyanide and thiocyanate were never
+	    stable and defining a master species as CN- caused
+	    problems with mole balances, appearing in solutions
+	    without any carbon. 
+	    
+	    --------
+	    svn 3901
+	    --------
+	    Error with equations that included (s) or (g). The
+	    equation and log K were correct only for the simulation
+	    when initially read. Now equations an log Ks are correct
+	    for all simulations. Calculates saturation index from
+	    the equation after (s) and (g) are eliminated. 
+	    
+	    
+	    --------
+	    svn 3695
+	    --------
+	    For transport calculations, fixed step_fraction when 
+	    nmix == 1 and ishift == 0.
+	    
+	    --------
+	    svn 3684
+	    --------
+	    Added more precision in writing dump file fields.
+	    
+	    Multiple REACTIONS were not sorted correctly. Added sort
+	    routine to tidy.c.
 
-        --------
-        svn 3640
-        --------
-        Print correct temperature for gas phase dump.
-        
-        Correct total moles of exchanger for function sys("X").
-        
-        --------
-        svn 3568
-        --------
-        minteq.dat: Changing log K of gypsum to minteq version 
-        4 value (-4.61). Old value (-4.848) is too stable.
+	    --------
+	    svn 3640
+	    --------
+	    Print correct temperature for gas phase dump.
+	    
+	    Correct total moles of exchanger for function sys("X").
+	    
+	    --------
+	    svn 3568
+	    --------
+	    minteq.dat: Changing log K of gypsum to minteq version 
+	    4 value (-4.61). Old value (-4.848) is too stable.
 
-        --------
-        svn 3483
-        --------
-        Alkalinity is now printed to the selected output file 
-        when the Alkalinity is used with -totals.
-        
-        SELECTED_OUTPUT; -totals Alkalinity 
-        
-        Modified numerical method to attempt to produce a numerical 
-        solution when complexes are extremely strong. llnl.dat As and F
-        complexes caused PHREEQC to fail on an initial solution 
-        calculation. The terms of the As and F mass balance equations
-        were identical to machine precision. One unknown log activity
-        was adjusted but the other was not. Now attempts an adjustment 
-        for the unadjusted log activity.
-        
+	    --------
+	    svn 3483
+	    --------
+	    Alkalinity is now printed to the selected output file 
+	    when the Alkalinity is used with -totals.
+	    
+	    SELECTED_OUTPUT; -totals Alkalinity 
+	    
+	    Modified numerical method to attempt to produce a numerical 
+	    solution when complexes are extremely strong. llnl.dat As and F
+	    complexes caused PHREEQC to fail on an initial solution 
+	    calculation. The terms of the As and F mass balance equations
+	    were identical to machine precision. One unknown log activity
+	    was adjusted but the other was not. Now attempts an adjustment 
+	    for the unadjusted log activity.
+	    
 
-        --------
-        svn 3463
-        --------
-        Modified handling of not-a-number in places that 
-        affected the adjustment of log activities (reset and 
-        revise guesses). Uses isfinite function that is available 
-        on Linux and is ifdef'd in global.h for Visual Studio. 
-        The NaN problem occurred rarely and was related to 
-        bad results from the solver and when poor estimates were
-        available in revise_guesses. Also insured that log activity
-        for new master species was well defined in switch_bases.
+	    --------
+	    svn 3463
+	    --------
+	    Modified handling of not-a-number in places that 
+	    affected the adjustment of log activities (reset and 
+	    revise guesses). Uses isfinite function that is available 
+	    on Linux and is ifdef'd in global.h for Visual Studio. 
+	    The NaN problem occurred rarely and was related to 
+	    bad results from the solver and when poor estimates were
+	    available in revise_guesses. Also insured that log activity
+	    for new master species was well defined in switch_bases.
 
-        --------
-        svn 3446
-        --------
-        Fixed errors in casting for long double version.
+	    --------
+	    svn 3446
+	    --------
+	    Fixed errors in casting for long double version.
 
-        --------
-        svn 3440
-        --------
-        Adjusted numerical calculation to avoid extremely large
-        calculated specific conductances in high ionic strength
-        waters.
+	    --------
+	    svn 3440
+	    --------
+	    Adjusted numerical calculation to avoid extremely large
+	    calculated specific conductances in high ionic strength
+	    waters.
 
-        --------
-        svn 3433
-        --------
-        -dw and -millero added to phreeqc.dat, which allows
-        calculation of specific conductance and density.
-        phreeqd.dat is now redundant and removed from distribution.
+	    --------
+	    svn 3433
+	    --------
+	    -dw and -millero added to phreeqc.dat, which allows
+	    calculation of specific conductance and density.
+	    phreeqd.dat is now redundant and removed from distribution.
 
-        --------
-        svn 3425
-        --------
-        Added error message to require -multi_d for transport of
-        surfaces.
+	    --------
+	    svn 3425
+	    --------
+	    Added error message to require -multi_d for transport of
+	    surfaces.
 
-        --------
-        svn 3424
-        --------
-        Checked for misspellings in EXCHANGE definitions, which
-        previously caused crash.
+	    --------
+	    svn 3424
+	    --------
+	    Checked for misspellings in EXCHANGE definitions, which
+	    previously caused crash.
 
-        --------
-        svn 3423
-        --------
-        -dw and -millero added to pitzer.dat, which allows
-        calculation of specific conductance and density.
+	    --------
+	    svn 3423
+	    --------
+	    -dw and -millero added to pitzer.dat, which allows
+	    calculation of specific conductance and density.
 
-        --------
-        svn 3292
-        --------
-        Removed redundant warnings related to transport of exchanger
-        and surface.
+	    --------
+	    svn 3292
+	    --------
+	    Removed redundant warnings related to transport of exchanger
+	    and surface.
 
-        --------
-        svn 3287
-        --------
-        Fixed error in CD_MUSIC surface complexation model. 
-        If reaction equation for a surface species was not
-        written with the primary surface species, the calculation
-        was incorrect. The logic to accumulate the change in
-        charges on the planes was erroneously not included when
-        rewriting the equations to the master species. 
+	    --------
+	    svn 3287
+	    --------
+	    Fixed error in CD_MUSIC surface complexation model. 
+	    If reaction equation for a surface species was not
+	    written with the primary surface species, the calculation
+	    was incorrect. The logic to accumulate the change in
+	    charges on the planes was erroneously not included when
+	    rewriting the equations to the master species. 
 
-        --------
-        svn 3247
-        --------
-        Revised donnan layer calculation with CD_MUSIC. Fixed
-        a bug related to moles versus concentration and stream
-        lined calculation. Minor differences in relevant test
-        cases.
-        
-        --------
-        svn 3207
-        --------
-        Modifications to convergence criteria for surfaces
-        related to minerals, when moles of mineral is near
-        zero (<= 1e-14).
+	    --------
+	    svn 3247
+	    --------
+	    Revised donnan layer calculation with CD_MUSIC. Fixed
+	    a bug related to moles versus concentration and stream
+	    lined calculation. Minor differences in relevant test
+	    cases.
+	    
+	    --------
+	    svn 3207
+	    --------
+	    Modifications to convergence criteria for surfaces
+	    related to minerals, when moles of mineral is near
+	    zero (<= 1e-14).
 
-        --------
-        svn 3100
-        --------
-        Error when multiple surfaces were used. Sometimes the
-        surface area from one surface was used for another.
-        Results were probably incorrect if the surfaces were
-        not in alphabetical order in their definition in 
-        SURFACE.
+	    --------
+	    svn 3100
+	    --------
+	    Error when multiple surfaces were used. Sometimes the
+	    surface area from one surface was used for another.
+	    Results were probably incorrect if the surfaces were
+	    not in alphabetical order in their definition in 
+	    SURFACE.
 
-        --------
-        svn 2711
-        --------
-        Cleaned up compiler warnings for functions called 
-        with constant strings.
+	    --------
+	    svn 2711
+	    --------
+	    Cleaned up compiler warnings for functions called 
+	    with constant strings.
 ------------------------------------------------------------
 Version 2.15.0: February 5, 2008
 ------------------------------------------------------------
-        --------
-        svn 2386
-        --------
-        Fixed bug for SELECTED_OUTPUT; -activities H2O. The
-        resulting value was -30; now produces the correct
-        result.
+	    --------
+	    svn 2386
+	    --------
+	    Fixed bug for SELECTED_OUTPUT; -activities H2O. The
+	    resulting value was -30; now produces the correct
+	    result.
 
 ------------------------------------------------------------
 Version 2.14.3: November 17, 2007
 ------------------------------------------------------------
 
-        --------
-        svn 2386
-        --------
-        Fixed bug in routine find_Jstag. Incorrect index (cell_no)
-        caused segmentation violation in rare instances.
+	    --------
+	    svn 2386
+	    --------
+	    Fixed bug in routine find_Jstag. Incorrect index (cell_no)
+	    caused segmentation violation in rare instances.
 
-        --------
-        svn 2312
-        --------
-        Added new option to PITZER datablock, use_etheta t/f.
+	    --------
+	    svn 2312
+	    --------
+	    Added new option to PITZER datablock, use_etheta t/f.
 
-        --------
-        svn 2279
-        --------
-        Error lost 200 moles of mineral. Should only be a problem
-        in some cases where moles of mineral is greater than 200.
+	    --------
+	    svn 2279
+	    --------
+	    Error lost 200 moles of mineral. Should only be a problem
+	    in some cases where moles of mineral is greater than 200.
 
-        --------
-        svn 2270
-        --------
-        Added additional parameters Pitzer activity formulation for
-        neutral species, MU and ETA. 
+	    --------
+	    svn 2270
+	    --------
+	    Added additional parameters Pitzer activity formulation for
+	    neutral species, MU and ETA. 
 
-        --------
-        svn 2269
-        --------
-        Fixed buffer overrun in SOLUTION_SPREAD when pasting.
+	    --------
+	    svn 2269
+	    --------
+	    Fixed buffer overrun in SOLUTION_SPREAD when pasting.
 
-        --------
-        svn 2268
-        --------
-        Fixed error in prep.c where realloc was called instead
-        of PHRQ_realloc, which eliminated a memory leak.
+	    --------
+	    svn 2268
+	    --------
+	    Fixed error in prep.c where realloc was called instead
+	    of PHRQ_realloc, which eliminated a memory leak.
 
 ------------------------------------------------------------
 Version 2.14.2: September 17, 2007
 ------------------------------------------------------------
-        
-        --------
-        svn 2267
-        --------
-        Fixed logic of memory checking for PhreeqcI. This serious
-        bug makes versions 2.14.0 and 2.14.1 unusable.
+	    
+	    --------
+	    svn 2267
+	    --------
+	    Fixed logic of memory checking for PhreeqcI. This serious
+	    bug makes versions 2.14.0 and 2.14.1 unusable.
 
 ------------------------------------------------------------
 Version 2.14.1: September 5, 2007
 ------------------------------------------------------------
-        --------
-        svn 2219
-        --------
-        Updated transport.c to adjust transport in diffuse 
-        layer to be charge balanced for MCD calculation.
+	    --------
+	    svn 2219
+	    --------
+	    Updated transport.c to adjust transport in diffuse 
+	    layer to be charge balanced for MCD calculation.
 
 ------------------------------------------------------------
 Version 2.14.0: August 30, 2007
 ------------------------------------------------------------
-        -------------
-        svn 2203-2204
-        -------------
-        Revised logic for using phqalloc memory checker. Compiler
-        option USE_PHRQ_ALLOC now turns on memory checker. If
-        USE_PHRQ_ALLOC is defined and NDEBUG is not defined, file name
-        and line number are also used in memory checking. Model.c
-        now uses same compile options as all other files.
+	    -------------
+	    svn 2203-2204
+	    -------------
+	    Revised logic for using phqalloc memory checker. Compiler
+	    option USE_PHRQ_ALLOC now turns on memory checker. If
+	    USE_PHRQ_ALLOC is defined and NDEBUG is not defined, file name
+	    and line number are also used in memory checking. Model.c
+	    now uses same compile options as all other files.
 
-        --------
-        svn 2199
-        --------
-        Initialized variables that caused problems when rerunning
-        simulations in PfW and PhreeqcI.
+	    --------
+	    svn 2199
+	    --------
+	    Initialized variables that caused problems when rerunning
+	    simulations in PfW and PhreeqcI.
 
-        --------
-        svn 2138
-        --------
-        Fixed bugs in MCD calculation related to saving solutions
-        after initialization.
+	    --------
+	    svn 2138
+	    --------
+	    Fixed bugs in MCD calculation related to saving solutions
+	    after initialization.
 
-        --------
-        svn 2055
-        --------
-        Profiled and optimized of code. Automatic string in Basic
-        factor saves many mallocs. Reordered to minimize call to
-        strcmp_nocase in basicsubs.c and xsolution_save. Minimized
-        mallocs for solver.
+	    --------
+	    svn 2055
+	    --------
+	    Profiled and optimized of code. Automatic string in Basic
+	    factor saves many mallocs. Reordered to minimize call to
+	    strcmp_nocase in basicsubs.c and xsolution_save. Minimized
+	    mallocs for solver.
 
-        --------
-        svn 2051
-        --------
-        Fixed bugs in MCD calculation.
+	    --------
+	    svn 2051
+	    --------
+	    Fixed bugs in MCD calculation.
 
-        --------
-        svn 2040
-        --------
-        Fixed warnings for type-punned with new gcc. 
+	    --------
+	    svn 2040
+	    --------
+	    Fixed warnings for type-punned with new gcc. 
 
-        Reverted to 2.12 for infilling solutions for transport. 
-        Only solutions are used, not additional reactants for solution
-        0 and n+1.
+	    Reverted to 2.12 for infilling solutions for transport. 
+	    Only solutions are used, not additional reactants for solution
+	    0 and n+1.
 
-        Added digits to printout of REACTION stoichiometry.
+	    Added digits to printout of REACTION stoichiometry.
 
-        --------
-        svn 1852
-        --------
-        Fixed error in CDMUSIC surface related to a phase.
-        Stoichiometry of H was calculated incorrectly.
+	    --------
+	    svn 1852
+	    --------
+	    Fixed error in CDMUSIC surface related to a phase.
+	    Stoichiometry of H was calculated incorrectly.
 
-        --------
-        svn 1837
-        --------
-        Initialize flag for MCD calculation. PhreeqcI would
-        do MCD calculation after TRANSPORT was redefined not
-        to do MCD calculation.
+	    --------
+	    svn 1837
+	    --------
+	    Initialize flag for MCD calculation. PhreeqcI would
+	    do MCD calculation after TRANSPORT was redefined not
+	    to do MCD calculation.
 
 ------------------------------------------------------------
 Version 2.13.2: February 1, 2007
 ------------------------------------------------------------
-        --------
-        svn 1700
-        --------
-        Fixed bug with redox elements in multi_diffusion
-        stagnant zones.
+	    --------
+	    svn 1700
+	    --------
+	    Fixed bug with redox elements in multi_diffusion
+	    stagnant zones.
 
-        --------
-        svn 1683
-        --------
-        Worked on convergence problems when optimizer fails to
-        find a solution. Censored values greater than 1e8.
+	    --------
+	    svn 1683
+	    --------
+	    Worked on convergence problems when optimizer fails to
+	    find a solution. Censored values greater than 1e8.
 
-        --------
-        svn 1637
-        --------
-        Fixed bug with dissolve only in ADVECTION calculations.
+	    --------
+	    svn 1637
+	    --------
+	    Fixed bug with dissolve only in ADVECTION calculations.
 
-        --------
-        svn 1629
-        --------
-        Fixed bug with redox elements in multi_diffusions. Added
-        Phreeqc For Windows changes from 2.13.1.
+	    --------
+	    svn 1629
+	    --------
+	    Fixed bug with redox elements in multi_diffusions. Added
+	    Phreeqc For Windows changes from 2.13.1.
 
 ------------------------------------------------------------
 Version 2.13.1: January 16, 2007
 ------------------------------------------------------------
-        --------
-        svn 1600
-        --------
-        Fixed logic error that required rebuilding aqueous model
-        when not necessary. Now runs faster (sometimes 3X) than
-        version 2.13.0.
+	    --------
+	    svn 1600
+	    --------
+	    Fixed logic error that required rebuilding aqueous model
+	    when not necessary. Now runs faster (sometimes 3X) than
+	    version 2.13.0.
 
-        --------
-        svn 1590
-        --------
-        Removed porosity from one statement to eliminate oscillations
-        in multicomponent diffusion calculation.
+	    --------
+	    svn 1590
+	    --------
+	    Removed porosity from one statement to eliminate oscillations
+	    in multicomponent diffusion calculation.
 
-        --------
-        svn 1558
-        --------
-        Dissolve-only option did not work correctly for stagnant cells
-        in TRANSPORT calculations. The moles of equilibrium phases,
-        kinetics, gas_phase, and solid solutions were not initialized
-        at the beginning of each transport step. Thus, the printed values
-        for delta moles for the step in the output and punch file were 
-        incorrect for stagnant-zone cells. "Dissolve only" was
-        always tested relative to the number of moles initially in the
-        cells, not the amount remaining at a given time step.
+	    --------
+	    svn 1558
+	    --------
+	    Dissolve-only option did not work correctly for stagnant cells
+	    in TRANSPORT calculations. The moles of equilibrium phases,
+	    kinetics, gas_phase, and solid solutions were not initialized
+	    at the beginning of each transport step. Thus, the printed values
+	    for delta moles for the step in the output and punch file were 
+	    incorrect for stagnant-zone cells. "Dissolve only" was
+	    always tested relative to the number of moles initially in the
+	    cells, not the amount remaining at a given time step.
 
-        --------
-        svn 1485
-        --------
-        Pitzer version with gas_phase did not work. Added
-        gas_phase and cd_music to numerical derivative routine.
+	    --------
+	    svn 1485
+	    --------
+	    Pitzer version with gas_phase did not work. Added
+	    gas_phase and cd_music to numerical derivative routine.
 
 
 
-        svn 1368: (1) Added multicomponent diffusion in transport and
-        SOLUTION_SPECIES. (2) Added BASIC functions to obtain and
-        modify the porosity in a cell. (3) Added mobile surface and Donnan
-        option in SURFACE.  (4) Added special BASIC function to change
-        the diffusion coefficient of a SURFACE, and hence to
-        change the status from mobile to immobile or immobile to
-        mobile.
+	    svn 1368: (1) Added multicomponent diffusion in transport and
+	    SOLUTION_SPECIES. (2) Added BASIC functions to obtain and
+	    modify the porosity in a cell. (3) Added mobile surface and Donnan
+	    option in SURFACE.  (4) Added special BASIC function to change
+	    the diffusion coefficient of a SURFACE, and hence to
+	    change the status from mobile to immobile or immobile to
+	    mobile.
 
-        svn 1337: Added -add_logk to NAMED_EXPRESSIONS keyword.
+	    svn 1337: Added -add_logk to NAMED_EXPRESSIONS keyword.
 
-        svn 1306: Revised printing of distribution of species,
-        pure phase assemblages, and solid solutions to use 
-        longer fields for names. More revisions to logic
-        for using gases and solids in equations for phases.
-        Revised logic for solid solutions with small (1e-25) amounts
-        of component.
+	    svn 1306: Revised printing of distribution of species,
+	    pure phase assemblages, and solid solutions to use 
+	    longer fields for names. More revisions to logic
+	    for using gases and solids in equations for phases.
+	    Revised logic for solid solutions with small (1e-25) amounts
+	    of component.
 
-        svn 1282: Fixed bug when gas phase had no gas components.
-        Looked the same as not having a gas phase at all.
+	    svn 1282: Fixed bug when gas phase had no gas components.
+	    Looked the same as not having a gas phase at all.
 
-        svn 1245: Enabled redox in Pitzer model with option in
-        PITZER keyword. Typically, the option will be included
-        in the pitzer database file. 
+	    svn 1245: Enabled redox in Pitzer model with option in
+	    PITZER keyword. Typically, the option will be included
+	    in the pitzer database file. 
 
 PITZER
-    -redox  TRUE
+	-redox  TRUE
 
-        The default database for the Pitzer model does not contain 
-        any redox definitions and the default value for the option 
-        is FALSE. At a minimum, species O2 and H2 must be defined 
-        in the database or input file to allow redox calculations.
+	    The default database for the Pitzer model does not contain 
+	    any redox definitions and the default value for the option 
+	    is FALSE. At a minimum, species O2 and H2 must be defined 
+	    in the database or input file to allow redox calculations.
 
-        svn 1179: New option (-sites_units density) allows alternative
-        units (sites/nm^2) for definition of number of sites for a
-        surface. This approach requires better consistency among the
-        parameters as both the number of sites and the surface area
-        are based on the mass. It makes more sense than the default,
-        which requires the number of sites (first numeric item in a
-        line) to be defined in units of moles, independently of the
-        number of grams of sorbent.
+	    svn 1179: New option (-sites_units density) allows alternative
+	    units (sites/nm^2) for definition of number of sites for a
+	    surface. This approach requires better consistency among the
+	    parameters as both the number of sites and the surface area
+	    are based on the mass. It makes more sense than the default,
+	    which requires the number of sites (first numeric item in a
+	    line) to be defined in units of moles, independently of the
+	    number of grams of sorbent.
 
 SURFACE 1
-        -sites     DENSITY
-        SurfOH  2.6    600.    1.0
-        SurfaOH 2.6    30.     2.0
+	    -sites     DENSITY
+	    SurfOH  2.6    600.    1.0
+	    SurfaOH 2.6    30.     2.0
 
-        In this example, Surf has a site density of 2.6 sites per
-        nanometer squared, a specific area of 600 meters squared per
-        gram, and a mass of 1 gram. Surfa has a site density of 2.6
-        sites per nanometer squared, a specific area of 30 meters
-        squared per gram, and mass of 2 grams.
+	    In this example, Surf has a site density of 2.6 sites per
+	    nanometer squared, a specific area of 600 meters squared per
+	    gram, and a mass of 1 gram. Surfa has a site density of 2.6
+	    sites per nanometer squared, a specific area of 30 meters
+	    squared per gram, and mass of 2 grams.
 
-        svn 1128: Fixed bug with value of time printed to selected
-        output file when using cvode. Value printed was an
-        intermediate integration time step, not time at end 
-        of integration.
-        
-        svn 1096: Allows solids and gases in the equations for
-        PHASES. This capability simplifies the definitions for
-        gas and solid isotopic components. Solids must be identified
-        with "(s)" and gases with "(g)". The first entity on the left-
-        hand-side of the equation must be the stoichiometric formula
-        of the solid of gas component being defined, optionally with
-        (g) or (s). In turn gases and solids included in the equation
-        must be defined with reactions that ultimately allow the
-        defined species (C[18O]2(g) in this case) in terms of aqueous
-        species.
+	    svn 1128: Fixed bug with value of time printed to selected
+	    output file when using cvode. Value printed was an
+	    intermediate integration time step, not time at end 
+	    of integration.
+	    
+	    svn 1096: Allows solids and gases in the equations for
+	    PHASES. This capability simplifies the definitions for
+	    gas and solid isotopic components. Solids must be identified
+	    with "(s)" and gases with "(g)". The first entity on the left-
+	    hand-side of the equation must be the stoichiometric formula
+	    of the solid of gas component being defined, optionally with
+	    (g) or (s). In turn gases and solids included in the equation
+	    must be defined with reactions that ultimately allow the
+	    defined species (C[18O]2(g) in this case) in terms of aqueous
+	    species.
 
 C[18O]2(g)
-        C[18O]2(g) + CO2(g) = 2CO[18O](g) 
-        log_k           0.602059991327962396                   # log10(4)
+	    C[18O]2(g) + CO2(g) = 2CO[18O](g) 
+	    log_k           0.602059991327962396                   # log10(4)
 
-        svn 1092: CD_MUSIC sorption model has been implemented.
-        Still missing logic for surfaces related to equilibrium-
-        phases and kinetics. Has explicit calculation of diffuse
-        layer composition with Donnan assumption. Old diffuse-layer
-        calculation will not be implemented.
-        
-        Example:
+	    svn 1092: CD_MUSIC sorption model has been implemented.
+	    Still missing logic for surfaces related to equilibrium-
+	    phases and kinetics. Has explicit calculation of diffuse
+	    layer composition with Donnan assumption. Old diffuse-layer
+	    calculation will not be implemented.
+	    
+	    Example:
 
 SURFACE
-        Goe_uniOH .000552 96.387 1
-                  -capacitance    1.1   5
-        Goe_triO  .000432
-        -cd_music
-        -donnan
+	    Goe_uniOH .000552 96.387 1
+	              -capacitance    1.1   5
+	    Goe_triO  .000432
+	    -cd_music
+	    -donnan
 
-        1.1 5 are capacitances for the cd-music model for 0-1 and 1-2
-            planes, respectively. 
-        -cd_music specifies that the surface is a cd-music surface.
-        -donnan optionally calculates the diffuse layer composition
-                with the Donnan model.
+	    1.1 5 are capacitances for the cd-music model for 0-1 and 1-2
+	        planes, respectively. 
+	    -cd_music specifies that the surface is a cd-music surface.
+	    -donnan optionally calculates the diffuse layer composition
+	            with the Donnan model.
 
 SURFACE_SPECIES
-        Goe_uniOH-0.5 + H+ + AsO4-3 = Goe_uniOAsO3-2.5 + H2O
-             log_k     20.1                 # eq 7   K1, Kin1
-             -cd_music  -1 -6 0 0.25 5
+	    Goe_uniOH-0.5 + H+ + AsO4-3 = Goe_uniOAsO3-2.5 + H2O
+	         log_k     20.1                 # eq 7   K1, Kin1
+	         -cd_music  -1 -6 0 0.25 5
 
-        -cd_music gives the charge contribution of the surface
-                  species to the three planes. Plane 0 is
-                  -1 + 0.25*5; Plane 1 is -6 + (1-0.25)*5; 
-                  Plane 2 (or d) is 0.
+	    -cd_music gives the charge contribution of the surface
+	              species to the three planes. Plane 0 is
+	              -1 + 0.25*5; Plane 1 is -6 + (1-0.25)*5; 
+	              Plane 2 (or d) is 0.
 
 
-        svn 1030: Fixed bug in transport. Mixing was not printed
-        when using -cvode in kinetics.
+	    svn 1030: Fixed bug in transport. Mixing was not printed
+	    when using -cvode in kinetics.
 
-        svn 984: Fixed bug in transport when cell without a
-        surface followed a cell with a diffuse-layer surface.
-        Fixed bug in TOTAL function; code ran of the end of
-        the list of master species; changed logic to recognize
-        the end of the list.
+	    svn 984: Fixed bug in transport when cell without a
+	    surface followed a cell with a diffuse-layer surface.
+	    Fixed bug in TOTAL function; code ran of the end of
+	    the list of master species; changed logic to recognize
+	    the end of the list.
 
-        svn 874: Fixed bug in check_same_model. Thought surface
-        calculation was the same even though -edl switch was
-        different, which gave irratic results and possible 
-        crash. Now checks more carefully to make sure calculation
-        for surfaces is really the same and reinitializes if
-        not.
+	    svn 874: Fixed bug in check_same_model. Thought surface
+	    calculation was the same even though -edl switch was
+	    different, which gave irratic results and possible 
+	    crash. Now checks more carefully to make sure calculation
+	    for surfaces is really the same and reinitializes if
+	    not.
 
-        svn 847: Fixed bug with DESCRIPTION function. Did not
-        give correct solution description for reactions.
+	    svn 847: Fixed bug with DESCRIPTION function. Did not
+	    give correct solution description for reactions.
 
-        svn 826: Update tally.c to avoid conflicts in C++
-        version of phast.
+	    svn 826: Update tally.c to avoid conflicts in C++
+	    version of phast.
 
-        svn 801: Wrote around underflow in fabs in subroutine 
-        reset. 
+	    svn 801: Wrote around underflow in fabs in subroutine 
+	    reset. 
 
-        svn 794: Errors in minteq.v4.dat database. Several redox
-        reactions had delta H listed as kcal instead of kJ. kcal
-        is correct only for the following species H2, NO2-, and
-        NH4+.
+	    svn 794: Errors in minteq.v4.dat database. Several redox
+	    reactions had delta H listed as kcal instead of kJ. kcal
+	    is correct only for the following species H2, NO2-, and
+	    NH4+.
 
-        svn 675:
-        Added PRINT option to print the species that contribute
-        to alkalinity. Alkalinity distribution is printed in
-        the output file following the distribution of species.
-        Default at program startup is false.
+	    svn 675:
+	    Added PRINT option to print the species that contribute
+	    to alkalinity. Alkalinity distribution is printed in
+	    the output file following the distribution of species.
+	    Default at program startup is false.
 
-        PRINT
-                -alkalinity true
-        
-        svn 655:
-        IAP and log K printed in Phase assemblage data 
-        block were calculated from reactions rewritten to
-        new master species. Now the original data base 
-        reaction is used to calculate IAP and log K.
-        Also fixed check that ensured all elements of 
-        phase in are in solution before SI is calculated.
+	    PRINT
+	            -alkalinity true
+	    
+	    svn 655:
+	    IAP and log K printed in Phase assemblage data 
+	    block were calculated from reactions rewritten to
+	    new master species. Now the original data base 
+	    reaction is used to calculate IAP and log K.
+	    Also fixed check that ensured all elements of 
+	    phase in are in solution before SI is calculated.
 
-        svn 631:
-        Fixed bug with alternate formula for equilibrium phase,
-        nothing happened if all other equations were satisfied
-        at beginning of reaction calculation.
+	    svn 631:
+	    Fixed bug with alternate formula for equilibrium phase,
+	    nothing happened if all other equations were satisfied
+	    at beginning of reaction calculation.
 
-        svn 603:
-        Link gmp library statically.
+	    svn 603:
+	    Link gmp library statically.
 
-        svn 601:
-        Fixed statement on multiprecision.
+	    svn 601:
+	    Fixed statement on multiprecision.
 
-        svn 581:
-        Fixed bug in PhreeqcI that did not reinitialize
-        Chebyschev parameters leading to incorrect results
-        with Pitzer activity coefficients. Results were
-        correct on first run, but erroneous on subsequent 
-        runs.
+	    svn 581:
+	    Fixed bug in PhreeqcI that did not reinitialize
+	    Chebyschev parameters leading to incorrect results
+	    with Pitzer activity coefficients. Results were
+	    correct on first run, but erroneous on subsequent 
+	    runs.
 
-        Added statement to identify multiprecision or
-        standard solver for inverse modeling. 
+	    Added statement to identify multiprecision or
+	    standard solver for inverse modeling. 
 
-        svn 578:
+	    svn 578:
 
-        Distribution changes. Fixed names in README file.
-        Modified Makefile to use specified version. Split
-        Linux and source distribution procedure.
+	    Distribution changes. Fixed names in README file.
+	    Modified Makefile to use specified version. Split
+	    Linux and source distribution procedure.
 
 ------------------------------------------------------------
 Version 2.12 Date: Wed September 28, 2005
 ------------------------------------------------------------
 
-        Executables and output files for Sun operating systems
-        are no longer provided.
+	    Executables and output files for Sun operating systems
+	    are no longer provided.
 
-        Limited log activities of master species to be greater
-        than the smallest machine precision exponential number.
-        Avoids a matherr exception and allows trial of additional
-        parameter sets to attempt to solve the system of 
-        equations.
+	    Limited log activities of master species to be greater
+	    than the smallest machine precision exponential number.
+	    Avoids a matherr exception and allows trial of additional
+	    parameter sets to attempt to solve the system of 
+	    equations.
 
-        Made aqueous activity coefficients the default activity
-        coefficients for exchange species when using the 
-        Pitzer formulation. New option in EXCHANGE is
-        -pitzer_exchange_gammas T/F, default is true; 
-        defining "false" sets exchange activity coefficients
-        to 1.0. Option has no effect for ion-association
-        model (non-Pitzer).
+	    Made aqueous activity coefficients the default activity
+	    coefficients for exchange species when using the 
+	    Pitzer formulation. New option in EXCHANGE is
+	    -pitzer_exchange_gammas T/F, default is true; 
+	    defining "false" sets exchange activity coefficients
+	    to 1.0. Option has no effect for ion-association
+	    model (non-Pitzer).
 
-        Edited phreeqc.dat to add -gamma expression for 
-        CdX2 and PbX2. 
+	    Edited phreeqc.dat to add -gamma expression for 
+	    CdX2 and PbX2. 
 
-        Replaced O2(g) log K in phreeqc.dat and wateq4f.dat
-        with data from llnl.dat, which appears to be better.
+	    Replaced O2(g) log K in phreeqc.dat and wateq4f.dat
+	    with data from llnl.dat, which appears to be better.
 
-        Added multiplier format to REACTION increments, which
-        simplifies definition of multiple equal reaction increments.
+	    Added multiplier format to REACTION increments, which
+	    simplifies definition of multiple equal reaction increments.
 
-                   REACTION
-                        H2O 1
-                        -36 3*-4 2*-.25 -0.19 4*-0.1 3*-0.05 moles
+	               REACTION
+	                    H2O 1
+	                    -36 3*-4 2*-.25 -0.19 4*-0.1 3*-0.05 moles
 
-        Added Pitzer activity formulation. Use pizer.dat database
-        to invoke the Pitzer model. Should have same capabilities
-        as ion-association model except explicit diffuse layer 
-        calculation is not implemented with the Pitzer model.
+	    Added Pitzer activity formulation. Use pizer.dat database
+	    to invoke the Pitzer model. Should have same capabilities
+	    as ion-association model except explicit diffuse layer 
+	    calculation is not implemented with the Pitzer model.
 
 
-        Fixed bug in surface sites related to mineral and exchange
-        sites related to mineral. Did not have complete logic to 
-        handle redox valence states in formula for species.
+	    Fixed bug in surface sites related to mineral and exchange
+	    sites related to mineral. Did not have complete logic to 
+	    handle redox valence states in formula for species.
 
-        Modified to remove non standard usage of va_list.
+	    Modified to remove non standard usage of va_list.
 
-        Removed exchange master species from SYS("ex",..)
-        list of species. This species is fictive and should
-        not be included in the list.
+	    Removed exchange master species from SYS("ex",..)
+	    list of species. This species is fictive and should
+	    not be included in the list.
 
-        Changed -redox in SOLUTION so that if one of the
-        redox states of a couple is not defined, then 
-        redox defaults to pe.
+	    Changed -redox in SOLUTION so that if one of the
+	    redox states of a couple is not defined, then 
+	    redox defaults to pe.
 
-        Fixed buffer overrun in PhreeqcI with SOLUTION_SPREAD, 
-        caused segmenatation fault with lines greater than 
-        500 characters.
+	    Fixed buffer overrun in PhreeqcI with SOLUTION_SPREAD, 
+	    caused segmenatation fault with lines greater than 
+	    500 characters.
 
-        Added bigger string for some error messages to avoid 
-        access violation in cvode.
+	    Added bigger string for some error messages to avoid 
+	    access violation in cvode.
 
-        Changed output_msg to warning_msg for combinations
-        of convergence parameters so that message would
-        be controlled by -warnings identifier.
+	    Changed output_msg to warning_msg for combinations
+	    of convergence parameters so that message would
+	    be controlled by -warnings identifier.
 
-        Carriage returns are now stripped from Basic program 
-        statements. Switching files from Windows to Unix sometimes
-        leaves extra carriage returns at the ends of lines, which
-        caused a syntax error for some Basic commands.
+	    Carriage returns are now stripped from Basic program 
+	    statements. Switching files from Windows to Unix sometimes
+	    leaves extra carriage returns at the ends of lines, which
+	    caused a syntax error for some Basic commands.
 
-        Two bugs were fixed in inverse modeling. (1) Potential 
-        models are now checked for all equality and inequality
-        constraints. Previously some constraints were not checked.
-        (2) One loop of cl1 did not include the last row when 
-        checking for the pivot element. Also printing of headers
-        was slightly modified for inverse modeling.
+	    Two bugs were fixed in inverse modeling. (1) Potential 
+	    models are now checked for all equality and inequality
+	    constraints. Previously some constraints were not checked.
+	    (2) One loop of cl1 did not include the last row when 
+	    checking for the pivot element. Also printing of headers
+	    was slightly modified for inverse modeling.
 
-        A new multiple precision version of cl1 was develeped by 
-        using the Gnu Multiple Precision package (gmp). Calculations 
-        are carried out to about 30 significant digits. The mp 
-        version may help in some situations where roundoff errors are
-        a problem, but it is still possible that roundoff errors will 
-        cause cl1mp to fail to find a solution to the optimization
-        problem. The mp version has the following options in 
-        INVERSE_MODELING:
-                -multiple_precision T/F--causes the mp version 
-                        to be used in inverse modeling calculations.
-                -mp_tolerance 1e-12--tolerance for mp version of
-                        cl1. As in cl1, numbers less than the
-                        tolerance are considered to be zero. 
-                        1e-12 is the default.
-                -censor_mp 1e-20--as calculations occur in the
-                        linear equation array, elements less
-                        than this value are set to zero. Default
-                        is 1e-20. A value of 0.0 causes no
-                        censoring to occur.
+	    A new multiple precision version of cl1 was develeped by 
+	    using the Gnu Multiple Precision package (gmp). Calculations 
+	    are carried out to about 30 significant digits. The mp 
+	    version may help in some situations where roundoff errors are
+	    a problem, but it is still possible that roundoff errors will 
+	    cause cl1mp to fail to find a solution to the optimization
+	    problem. The mp version has the following options in 
+	    INVERSE_MODELING:
+	            -multiple_precision T/F--causes the mp version 
+	                    to be used in inverse modeling calculations.
+	            -mp_tolerance 1e-12--tolerance for mp version of
+	                    cl1. As in cl1, numbers less than the
+	                    tolerance are considered to be zero. 
+	                    1e-12 is the default.
+	            -censor_mp 1e-20--as calculations occur in the
+	                    linear equation array, elements less
+	                    than this value are set to zero. Default
+	                    is 1e-20. A value of 0.0 causes no
+	                    censoring to occur.
 
 ------------------------------------------------------------
 Version 2.11 Date: Mon February 7, 2005
 ------------------------------------------------------------
 
-        Fixed error in selected output file with mixing reaction. 
-        MIX number was written to two columns, should be one.
+	    Fixed error in selected output file with mixing reaction. 
+	    MIX number was written to two columns, should be one.
 
-        Fixed memory leak with PAD function.
+	    Fixed memory leak with PAD function.
 
-        New database minteq.v4.dat has been translated from version
-        4.02 of MINTEQA2. An older version of the MINTEQA2 database is
-        retained in file minteq.dat.
+	    New database minteq.v4.dat has been translated from version
+	    4.02 of MINTEQA2. An older version of the MINTEQA2 database is
+	    retained in file minteq.dat.
 
-        Switched version control to subversion. Simplified,
-        reorganized makefiles. 
+	    Switched version control to subversion. Simplified,
+	    reorganized makefiles. 
 
-        Fixed bug with PRINT; -warnings n. Use of this option 
-        generally eliminated all warning messages instead of
-        all messages after the nth. Default number of warning 
-        messages printed in now 100 per simulation.
+	    Fixed bug with PRINT; -warnings n. Use of this option 
+	    generally eliminated all warning messages instead of
+	    all messages after the nth. Default number of warning 
+	    messages printed in now 100 per simulation.
 
-        Fixed memory leaks in cvode that caused phreeqci to crash.
-        Now uses PHRQ_malloc in case of other memory leaks. Also
-        fixed potential memory error with PAD Basic function.
+	    Fixed memory leaks in cvode that caused phreeqci to crash.
+	    Now uses PHRQ_malloc in case of other memory leaks. Also
+	    fixed potential memory error with PAD Basic function.
 
-        Saturation index phases that included water had wrong
-        value if distribution of species, exchange, or surface 
-        not written also.
+	    Saturation index phases that included water had wrong
+	    value if distribution of species, exchange, or surface 
+	    not written also.
 
-        Fixed error message in cvode, if max iterations exceeded
-        the error caused a segmentation fault.
+	    Fixed error message in cvode, if max iterations exceeded
+	    the error caused a segmentation fault.
 
-        Made printing of parameter combination message a warning
-        message so that it could be turned off.
+	    Made printing of parameter combination message a warning
+	    message so that it could be turned off.
 
 ------------------------------------------------------------
 Version 2.10 Date: Tue November 2, 2004
 ------------------------------------------------------------
 
-        Rearranged i/o for PHREEQC and reorganized driver
-        subroutine. The object of these changes is to make 
-        the program more functional as a module for other 
-        programs (PHAST) and eventually to produce a callable 
-        C and Fortran module.
+	    Rearranged i/o for PHREEQC and reorganized driver
+	    subroutine. The object of these changes is to make 
+	    the program more functional as a module for other 
+	    programs (PHAST) and eventually to produce a callable 
+	    C and Fortran module.
 
-        Fixed a problem with surface related to a phase, when
-        phase was not part of system (for example, Fe(OH)3a when
-        there is no iron in system.
+	    Fixed a problem with surface related to a phase, when
+	    phase was not part of system (for example, Fe(OH)3a when
+	    there is no iron in system.
 
-        Added convergence parameter set that requires mineral
-        transfers to produce positive concentrations in the 
-        event that negative concentrations have been produced in
-        the prior Newton-Raphson iteration. (Fluorite example).
+	    Added convergence parameter set that requires mineral
+	    transfers to produce positive concentrations in the 
+	    event that negative concentrations have been produced in
+	    the prior Newton-Raphson iteration. (Fluorite example).
 
-        Fixed bug with kinetics formulas; did not account for
-        stoichiometric coefficient correctly when using
-        phase names. Generalized to allow multiple phase
-        names in the -formula definition.
+	    Fixed bug with kinetics formulas; did not account for
+	    stoichiometric coefficient correctly when using
+	    phase names. Generalized to allow multiple phase
+	    names in the -formula definition.
 
 ------------------------------------------------------------
 Version 2.9 Date: Wed September 15, 2004
 ------------------------------------------------------------
 
-        In inverse modeling, program terminates if sum of initial
-        solutions and phases is > 32.
+	    In inverse modeling, program terminates if sum of initial
+	    solutions and phases is > 32.
 
-        Fixed bug with isotopes. Log activity estimate after initial
-        solution calculation was inf under some conditions. An initial
-        surface calculation failed when using D.
+	    Fixed bug with isotopes. Log activity estimate after initial
+	    solution calculation was inf under some conditions. An initial
+	    surface calculation failed when using D.
 
-        Changed saturation index print out to use reaction and log K
-        defined in PHASES definition. Previously, reaction could be 
-        rewritten to predominant redox species.
+	    Changed saturation index print out to use reaction and log K
+	    defined in PHASES definition. Previously, reaction could be 
+	    rewritten to predominant redox species.
 
-        Fixed incorrect print of elapsed time for kinetics in advection.
+	    Fixed incorrect print of elapsed time for kinetics in advection.
 
-        Added phrqproto.h prototype file and phrqtype.h for
-        switching compilation to long double.
+	    Added phrqproto.h prototype file and phrqtype.h for
+	    switching compilation to long double.
 
-        Fixed incorrect printout of kinetics delta moles with
-        advection.
+	    Fixed incorrect printout of kinetics delta moles with
+	    advection.
 
-        Added convergence parameter set that skips mineral
-        equations for first 5 iterations. 
+	    Added convergence parameter set that skips mineral
+	    equations for first 5 iterations. 
 
-        Added entity_exists for module.
+	    Added entity_exists for module.
 
-        Tried to fix bug with mix index incorrect (-2) for
-        mixing with kinetics.
+	    Tried to fix bug with mix index incorrect (-2) for
+	    mixing with kinetics.
 
-        Added new keyword COPY that allows a data entity 
-                to be copied from one index to a new index 
-                or to a range of indices. Format is
+	    Added new keyword COPY that allows a data entity 
+	            to be copied from one index to a new index 
+	            or to a range of indices. Format is
 
-                COPY keyword index index_start[-index_end]
-        
-                where keyword is one of the following:
-                                SOLUTION
-                                EQUILIBRIUM_PHASES
-                                EXCHANGE
-                                GAS_PHASE
-                                KINETICS
-                                MIX
-                                REACTION
-                                REACTION_TEMPERATURE
-                                SOLID_SOLUTION
-                                SURFACE
+	            COPY keyword index index_start[-index_end]
+	    
+	            where keyword is one of the following:
+	                            SOLUTION
+	                            EQUILIBRIUM_PHASES
+	                            EXCHANGE
+	                            GAS_PHASE
+	                            KINETICS
+	                            MIX
+	                            REACTION
+	                            REACTION_TEMPERATURE
+	                            SOLID_SOLUTION
+	                            SURFACE
 
-        Numerical method had a bug with ionic strength, if
-                mass of water was not approximately 1. Routine
-                revise_guesses did not divide by the mass of 
-                water. Also changed check in routine molalities
-                to check by molality, not moles.
+	    Numerical method had a bug with ionic strength, if
+	            mass of water was not approximately 1. Routine
+	            revise_guesses did not divide by the mass of 
+	            water. Also changed check in routine molalities
+	            to check by molality, not moles.
 
-        Fixed a null pointer when surface was related to a
-                mineral and mineral was not in database.
+	    Fixed a null pointer when surface was related to a
+	            mineral and mineral was not in database.
 
-        Added new Basic functions
-        i = INSTR(a$, b$)  sets i to the character position of
-                string b$ in a$, 0 in not found.
-        b$ = LTRIM(a$)     trims white space from beginning of 
-                string a$ and stores result in b$.
-        b$ = RTRIM(a$)     trims white space from end of string 
-                a$ and stores result in b$.
-        b$ = LTRIM(a$)     trims white space from beginning and
-                end of string a$ and stores result in b$.
+	    Added new Basic functions
+	    i = INSTR(a$, b$)  sets i to the character position of
+	            string b$ in a$, 0 in not found.
+	    b$ = LTRIM(a$)     trims white space from beginning of 
+	            string a$ and stores result in b$.
+	    b$ = RTRIM(a$)     trims white space from end of string 
+	            a$ and stores result in b$.
+	    b$ = LTRIM(a$)     trims white space from beginning and
+	            end of string a$ and stores result in b$.
 
-        Added new Basic function SYS that calculates the to
-        total amount of an element in all phases (solution,
-        equilibrium_phases, surfaces, exchangers, solid solutions, 
-        and gas phase). KINETIC reactions are not included.
-        The function has two forms: (1) one element name as an
-        argument (variable names are user specified)
+	    Added new Basic function SYS that calculates the to
+	    total amount of an element in all phases (solution,
+	    equilibrium_phases, surfaces, exchangers, solid solutions, 
+	    and gas phase). KINETIC reactions are not included.
+	    The function has two forms: (1) one element name as an
+	    argument (variable names are user specified)
 
-        10 t = SYS("As")
+	    10 t = SYS("As")
 
-        the function will return the total arsenic in the system.
-        (2) 5 arguments
+	    the function will return the total arsenic in the system.
+	    (2) 5 arguments
 
-        10 t = SYS("As", count_species, names$, types$, moles)
+	    10 t = SYS("As", count_species, names$, types$, moles)
 
-        will return the total arsenic in the system to tot; count_species--
-        the number of species that contain arsenic, including
-        solution, equilibrium_phases, surfaces, exchangers, solid solutions, 
-        and gas phase species; names$--a character array that has the
-        name of each species; type$--a character array that specifies the
-        type of phase for the species, aq, equi, surf, ex, s_s, gas, diff. 
-        Diff refers to the amount of the element in the diffuse layer of 
-        a surface when the explicit diffuse layer calculation is used; 
-        moles--an array containing the number of moles of the element in 
-        the species. The sum of moles(i) is equal to tot.
+	    will return the total arsenic in the system to tot; count_species--
+	    the number of species that contain arsenic, including
+	    solution, equilibrium_phases, surfaces, exchangers, solid solutions, 
+	    and gas phase species; names$--a character array that has the
+	    name of each species; type$--a character array that specifies the
+	    type of phase for the species, aq, equi, surf, ex, s_s, gas, diff. 
+	    Diff refers to the amount of the element in the diffuse layer of 
+	    a surface when the explicit diffuse layer calculation is used; 
+	    moles--an array containing the number of moles of the element in 
+	    the species. The sum of moles(i) is equal to tot.
 
-        SYS has several special arguments for the form 
-        SYS("arg", count, names$, types$, values)
-                arg     is one of the options listed below.
-                count   is a single numeric value and is the number of elements
-                                in the following arrays.
-                name$   is an array of string values.
-                type$   is an array of string values.
-                values  is an array of numeric values.
+	    SYS has several special arguments for the form 
+	    SYS("arg", count, names$, types$, values)
+	            arg     is one of the options listed below.
+	            count   is a single numeric value and is the number of elements
+	                            in the following arrays.
+	            name$   is an array of string values.
+	            type$   is an array of string values.
+	            values  is an array of numeric values.
 
-        Values of arg:
+	    Values of arg:
 
-        elt_name        returns total number of moles of element in system.
-                        count is the number of species for the element in
-                                the system, including aqueous, exchange, surface,
-                                equilibrium_phase, solid solution component, and
-                                gas phase "species".
-                        Arrays are filled for each "species"; values are moles.
-        "elements"      returns total number of moles of all elements, 
-                                valence states, exchangers, and surfaces.
-                        count is number of elements, valence states, 
-                                exchangers, and surfaces.
-                        Arrays are filled for each element, valence state,
-                                exchanger, and surface; values are moles.
-        "phases"        returns maximum saturation index of all phases.
-                        count is number of phases in system.
-                        Arrays are filled for each phase; values are
-                                saturation indexes.
-        "aq"            returns sum of moles of all aqueous species.
-                        count is number of aqueous species in system.
-                        Arrays are filled with each aqueous species;
-                                values are moles.
-        "ex"            returns sum of moles of all exchange species.
-                        count is number of exchange species in system.
-                        Arrays are filled with each exchange species;
-                                values are moles.
-        "surf"          returns sum of moles of all surface species.
-                        count is number of surface species in system.
-                        Arrays are filled with each surface species;
-                                values are moles.
-        "s_s"          returns sum of moles of all solid solution components.
-                        count is number of solid solution components in system.
-                        Arrays are filled with each solid solution component;
-                                values are moles.
-        "gas"           returns sum of moles of all gas components.
-                        count is number of gas components in system.
-                        Arrays are filled with each gas component;
-                                values are moles.
+	    elt_name        returns total number of moles of element in system.
+	                    count is the number of species for the element in
+	                            the system, including aqueous, exchange, surface,
+	                            equilibrium_phase, solid solution component, and
+	                            gas phase "species".
+	                    Arrays are filled for each "species"; values are moles.
+	    "elements"      returns total number of moles of all elements, 
+	                            valence states, exchangers, and surfaces.
+	                    count is number of elements, valence states, 
+	                            exchangers, and surfaces.
+	                    Arrays are filled for each element, valence state,
+	                            exchanger, and surface; values are moles.
+	    "phases"        returns maximum saturation index of all phases.
+	                    count is number of phases in system.
+	                    Arrays are filled for each phase; values are
+	                            saturation indexes.
+	    "aq"            returns sum of moles of all aqueous species.
+	                    count is number of aqueous species in system.
+	                    Arrays are filled with each aqueous species;
+	                            values are moles.
+	    "ex"            returns sum of moles of all exchange species.
+	                    count is number of exchange species in system.
+	                    Arrays are filled with each exchange species;
+	                            values are moles.
+	    "surf"          returns sum of moles of all surface species.
+	                    count is number of surface species in system.
+	                    Arrays are filled with each surface species;
+	                            values are moles.
+	    "s_s"          returns sum of moles of all solid solution components.
+	                    count is number of solid solution components in system.
+	                    Arrays are filled with each solid solution component;
+	                            values are moles.
+	    "gas"           returns sum of moles of all gas components.
+	                    count is number of gas components in system.
+	                    Arrays are filled with each gas component;
+	                            values are moles.
 
-        Added new Basic function, DESCRIPTION, that has the value
-        defined for the description field of the SOLUTION keyword line. 
+	    Added new Basic function, DESCRIPTION, that has the value
+	    defined for the description field of the SOLUTION keyword line. 
 
-        Added alternative ordinary differential equation solver
-        called CVODE, a set of C routines from the Lawrence 
-        Livermore National Labs. CVODE is part of the SUNDIALS
-        package. CVODE is used in place of the Runge Kutta method
-        when "-cvode true" is used within a KINETICS data block.
+	    Added alternative ordinary differential equation solver
+	    called CVODE, a set of C routines from the Lawrence 
+	    Livermore National Labs. CVODE is part of the SUNDIALS
+	    package. CVODE is used in place of the Runge Kutta method
+	    when "-cvode true" is used within a KINETICS data block.
 
-        KINETICS
-                -cvode true
+	    KINETICS
+	            -cvode true
 
-        Fixed error in SOLUTION_SPREAD, defining -redox
-        did not set the default redox for the solutions
-        that were defined; pe was always used as default.
+	    Fixed error in SOLUTION_SPREAD, defining -redox
+	    did not set the default redox for the solutions
+	    that were defined; pe was always used as default.
 
-        Modified code to allocate space differently for
-        pp_assemblage, exchange, surface, gas_phase, 
-        kinetics, and s_s_assemblage. Enough space is allocated
-        at beginning of distribute_initial_conditions.
-        May speed up phast initialization and make better
-        use of available memory.
+	    Modified code to allocate space differently for
+	    pp_assemblage, exchange, surface, gas_phase, 
+	    kinetics, and s_s_assemblage. Enough space is allocated
+	    at beginning of distribute_initial_conditions.
+	    May speed up phast initialization and make better
+	    use of available memory.
 
-        Changed gfw of water to 18 if isotopes of water are 
-        included. Solvent is [1H]2[16O].
+	    Changed gfw of water to 18 if isotopes of water are 
+	    included. Solvent is [1H]2[16O].
 
-        Fixed a bug in surface integration where order of ions
-        in the list of g's was incorrect.
+	    Fixed a bug in surface integration where order of ions
+	    in the list of g's was incorrect.
 
-        Pyrite rate was not 0 if supersaturated in phreeqc.dat
-        and wateq4f.dat
+	    Pyrite rate was not 0 if supersaturated in phreeqc.dat
+	    and wateq4f.dat
 
-        Segmentation error if a surface species was not 
-        defined with an equation that contained another surface
-        species. In this case, the surface master species
-        had been redefined to be an aqueous species (SOLUTION_SPECIES).
+	    Segmentation error if a surface species was not 
+	    defined with an equation that contained another surface
+	    species. In this case, the surface master species
+	    had been redefined to be an aqueous species (SOLUTION_SPECIES).
 
 ------------------------------------------------------------
 Version 2.8 Date: Tue April 15, 2003
 ------------------------------------------------------------
 
-        Updated arsenic data in wateq4f.dat to be consistent with
-        Archer and Nordstrom (2002).
+	    Updated arsenic data in wateq4f.dat to be consistent with
+	    Archer and Nordstrom (2002).
 
-        Revised Basic interpreter to allow lines of any length
-        and character strings of any length.
+	    Revised Basic interpreter to allow lines of any length
+	    and character strings of any length.
 
-        Renumbering basic statement that included the function
-        SURF in PhreeqcI caused SURF to be omitted and generated
-        a syntax error. SURF and other functions had not been
-        implemented in PhreeqcI.
+	    Renumbering basic statement that included the function
+	    SURF in PhreeqcI caused SURF to be omitted and generated
+	    a syntax error. SURF and other functions had not been
+	    implemented in PhreeqcI.
 
-        Fixed a bug in the Basic Interpreter. If elements of
-        a dimensioned variable (character or number) were used on 
-        both sides of an equation, the result was erroneously 
-        stored in the last element of the variable used on the 
-        right-hand side instead of the element specified on the 
-        left-hand side.
+	    Fixed a bug in the Basic Interpreter. If elements of
+	    a dimensioned variable (character or number) were used on 
+	    both sides of an equation, the result was erroneously 
+	    stored in the last element of the variable used on the 
+	    right-hand side instead of the element specified on the 
+	    left-hand side.
 
-        Using comma in some fields caused an infinite loop.
+	    Using comma in some fields caused an infinite loop.
 
-        Fixed bug with SOLUTION_SPREAD, Phreeqc was not
-        calculating solution numbers for solution_spread 
-        solutions without solution numbers.
+	    Fixed bug with SOLUTION_SPREAD, Phreeqc was not
+	    calculating solution numbers for solution_spread 
+	    solutions without solution numbers.
 
-        Fixed bug with stagnant zone calculations. If solutions
-        not defined for stagnant cells, PhreeqcI crashed.
+	    Fixed bug with stagnant zone calculations. If solutions
+	    not defined for stagnant cells, PhreeqcI crashed.
 
-        Added new state for calculations, PHAST. Previously
-        phast used the state TRANSPORT, which caused some
-        erroneous results with temperature when TRANSPORT was
-        used in the PHREEQC part of the calculation.
+	    Added new state for calculations, PHAST. Previously
+	    phast used the state TRANSPORT, which caused some
+	    erroneous results with temperature when TRANSPORT was
+	    used in the PHREEQC part of the calculation.
 
-        Trying to define dump file in TRANSPORT caused a file 
-        opening error. Fixed logic so now can open a file
-        and the name can include blanks.
+	    Trying to define dump file in TRANSPORT caused a file 
+	    opening error. Fixed logic so now can open a file
+	    and the name can include blanks.
 
 ------------------------------------------------------------
 Version 2.7 Date: Fri February 14, 2003
 ------------------------------------------------------------
 
-        Initialized gfw in elements structure.
+	    Initialized gfw in elements structure.
 
-        Fixed bug where "time" would be wrong for initial
-                solution calculation. Needed to initialize
-                rate variables for PhreeqcI.
+	    Fixed bug where "time" would be wrong for initial
+	            solution calculation. Needed to initialize
+	            rate variables for PhreeqcI.
 
-        Added print of simulation number to error file for
-                phreeqci
+	    Added print of simulation number to error file for
+	            phreeqci
 
-        Limited printing of cell numbers to output file in advection
-                calculations. Cell numbers only printed if results
-                for cell are going to be printed.
+	    Limited printing of cell numbers to output file in advection
+	            calculations. Cell numbers only printed if results
+	            for cell are going to be printed.
 
-        PhreeqcI captured status messages for kinetics, which
-                made a very large error file in some cases and
-                a long wait to view the output file in PhreeqcI.
-                Now PhreeqcI does not capture these intermediate
-                status messages.
+	    PhreeqcI captured status messages for kinetics, which
+	            made a very large error file in some cases and
+	            a long wait to view the output file in PhreeqcI.
+	            Now PhreeqcI does not capture these intermediate
+	            status messages.
 
-        Removed old code related to redirecting error file
+	    Removed old code related to redirecting error file
 
 
-        Corrected error in transport where wrong time step was used
-        for integration.
+	    Corrected error in transport where wrong time step was used
+	    for integration.
 
-        Changes to speed up transport algorithm.
+	    Changes to speed up transport algorithm.
 
-        Allow file names with spaces in selected_output file name and
-                dump_file name.
+	    Allow file names with spaces in selected_output file name and
+	            dump_file name.
 
-        Modifications to work with RC1 phast log file.
+	    Modifications to work with RC1 phast log file.
 
-        Allow any characters in square brackets for element name.
-                - and + and perhaps others caused problems before.
+	    Allow any characters in square brackets for element name.
+	            - and + and perhaps others caused problems before.
 
-        Fixed log molality of water in species printout, was
-                equal to log activity of water. Also fixed
-                basic function for LM.
+	    Fixed log molality of water in species printout, was
+	            equal to log activity of water. Also fixed
+	            basic function for LM.
 
-        Changed solid solution prints to print 0 if solid solution
-                is not present.
+	    Changed solid solution prints to print 0 if solid solution
+	            is not present.
 
-        Fixed bug if no rate name was defined before options
-                in RATES.
+	    Fixed bug if no rate name was defined before options
+	            in RATES.
 
-        Fixed warning on Mac compilation in fpunchf.
+	    Fixed warning on Mac compilation in fpunchf.
 
-        Fixed bug if isotopes were used but H and O isotopes 
-                were not defined.
+	    Fixed bug if isotopes were used but H and O isotopes 
+	            were not defined.
 
-        Fixed bug where special initial solution calculations
-                were done at later calculation stages.
-                Needed to set initial_solution_isotopes = FALSE;
+	    Fixed bug where special initial solution calculations
+	            were done at later calculation stages.
+	            Needed to set initial_solution_isotopes = FALSE;
 
-        Fixed problem in C++ if structure name is same as member name.
-                logk member of logk structure was renamed to log_k.
+	    Fixed problem in C++ if structure name is same as member name.
+	            logk member of logk structure was renamed to log_k.
 
-        Added identifier -add_constant to PHASES, EXCHANGE_SPECIES,
-                SOLUTION_SPECIES, and SURFACE_SPECIES. 
+	    Added identifier -add_constant to PHASES, EXCHANGE_SPECIES,
+	            SOLUTION_SPECIES, and SURFACE_SPECIES. 
 
-                -add_constant  -0.301  
+	            -add_constant  -0.301  
 
-                log K is augmented by the specified constant. 
+	            log K is augmented by the specified constant. 
 
 
-        Added punch_isotopes and punch_calculate_values to allow
-                printing isotope ratios and any CALCULATE_VALUES result.
+	    Added punch_isotopes and punch_calculate_values to allow
+	            printing isotope ratios and any CALCULATE_VALUES result.
 
-        Added KEYWORDS:
+	    Added KEYWORDS:
 
-        ISOTOPES
-        Element
-        -isotope  isotope_name units standard_ratio
-        -total_is_major  T/F (OPTION IS DISABLED!!)
+	    ISOTOPES
+	    Element
+	    -isotope  isotope_name units standard_ratio
+	    -total_is_major  T/F (OPTION IS DISABLED!!)
 
-        CALCULATE_VALUES
-        Name
-        -start
-        Basic statements, must have SAVE
-        -end
+	    CALCULATE_VALUES
+	    Name
+	    -start
+	    Basic statements, must have SAVE
+	    -end
 
-        ISOTOPE_RATIOS (for printing)
-        Name=Calculate_values_name      Isotope_name
+	    ISOTOPE_RATIOS (for printing)
+	    Name=Calculate_values_name      Isotope_name
 
-        ISOTOPE_ALPHAS (for printing)
-        Name=Calculate_values_name      Named_logk=named_expression_name
+	    ISOTOPE_ALPHAS (for printing)
+	    Name=Calculate_values_name      Named_logk=named_expression_name
 
-        Basic functions:
-        calc_value("calc_value_name")           evaluates a definition of CALCULATE_VALUES
-        lk_named("name")                        log10(K) of definition in NAMED_EXPRESSIONS
-        lk_phase("name")                        log10(K) of definition in PHASES
-        lk_species("name")                      log10(K) of definition in (SOLUTION, EXCHANGE, SURFACE)_SPECIES
-        sum_gas("template","element")           Sum of element in gases with specified template
-                                                template="{C,[13C],[14C]}{O,[18O]}2" includes all CO2 gases
-        sum_species("template","element")       Sum of element in aqueous, exchange, and surface species with
-                                                specified template
-        sum_s_s("s_s_name","element")           Sum of element in a specified solid solution
+	    Basic functions:
+	    calc_value("calc_value_name")           evaluates a definition of CALCULATE_VALUES
+	    lk_named("name")                        log10(K) of definition in NAMED_EXPRESSIONS
+	    lk_phase("name")                        log10(K) of definition in PHASES
+	    lk_species("name")                      log10(K) of definition in (SOLUTION, EXCHANGE, SURFACE)_SPECIES
+	    sum_gas("template","element")           Sum of element in gases with specified template
+	                                            template="{C,[13C],[14C]}{O,[18O]}2" includes all CO2 gases
+	    sum_species("template","element")       Sum of element in aqueous, exchange, and surface species with
+	                                            specified template
+	    sum_s_s("s_s_name","element")           Sum of element in a specified solid solution
 
-        PRINT keyword:
-        -initial_isotopes T/F
-        -isotope_ratios   T/F
-        -isotope_alphas   T/F
-        -censor_species   1e-8    # Omits print of species if less than relative criterion
+	    PRINT keyword:
+	    -initial_isotopes T/F
+	    -isotope_ratios   T/F
+	    -isotope_alphas   T/F
+	    -censor_species   1e-8    # Omits print of species if less than relative criterion
 
-        SELECTED_OUTPUT keyword:
-        -calculate_values  name1 name2 ...
-        -isotopes minor_isotope1 minor_isotope2 ....
+	    SELECTED_OUTPUT keyword:
+	    -calculate_values  name1 name2 ...
+	    -isotopes minor_isotope1 minor_isotope2 ....
 
-        Added functions LK_SPECIES, LK_NAMED, LK_PHASE for Basic
-                interpreter. LK_SPECIES("CaHCO3+") returns the
-                log k for the association reaction for the ion pair
-                CaHCO3+ at the current temperature. The log K is 
-                for the reaction as defined in the database or 
-                input file. Similarly, 
-                LK_NAMED("Log_alpha_18O_CO2(aq)/CO2(g)") returns the 
-                value for the log K at the current temperature using
-                expressions defined in NAMED_LOG_K data block; 
-                LK_PHASE("Calcite") returns the value of log K 
-                for calcite at the current temperature for the 
-                dissociation reaction defined in the database or 
-                input file. Values are "log10" values.
-                Example for Basic program:
+	    Added functions LK_SPECIES, LK_NAMED, LK_PHASE for Basic
+	            interpreter. LK_SPECIES("CaHCO3+") returns the
+	            log k for the association reaction for the ion pair
+	            CaHCO3+ at the current temperature. The log K is 
+	            for the reaction as defined in the database or 
+	            input file. Similarly, 
+	            LK_NAMED("Log_alpha_18O_CO2(aq)/CO2(g)") returns the 
+	            value for the log K at the current temperature using
+	            expressions defined in NAMED_LOG_K data block; 
+	            LK_PHASE("Calcite") returns the value of log K 
+	            for calcite at the current temperature for the 
+	            dissociation reaction defined in the database or 
+	            input file. Values are "log10" values.
+	            Example for Basic program:
 
-                10 PRINT "Log10 KCalcite: ", LK_PHASE("Calcite")
-                20 PRINT "Log10 KCaHCO3+: ", LK_SPECIES("CaHCO3+")
-                30 PRINT " 1000ln(alpha): ", LK_NAMED("Log_alpha_18O_CO2(aq)/CO2(g)")*LOG(10)*1000
+	            10 PRINT "Log10 KCalcite: ", LK_PHASE("Calcite")
+	            20 PRINT "Log10 KCaHCO3+: ", LK_SPECIES("CaHCO3+")
+	            30 PRINT " 1000ln(alpha): ", LK_NAMED("Log_alpha_18O_CO2(aq)/CO2(g)")*LOG(10)*1000
 
-        Added NAMED_EXPRESSIONS data block. This data block was
-                implemented to facilitate isotopic calculations.
-                It allows analytical expressions that are functions
-                of temperature to be defined. The purpose is to 
-                separate the fractionation factors from the log K, 
-                so that the fractionation factor or its temperature 
-                dependence can be easily modified. The named 
-                expression can be added to a log K for a species
-                or phase by the -add_logk identifier in SOLUTION_SPECIES
-                EXCHANGE_SPECIES, SURFACE_SPECIES, or PHASES data
-                block.
+	    Added NAMED_EXPRESSIONS data block. This data block was
+	            implemented to facilitate isotopic calculations.
+	            It allows analytical expressions that are functions
+	            of temperature to be defined. The purpose is to 
+	            separate the fractionation factors from the log K, 
+	            so that the fractionation factor or its temperature 
+	            dependence can be easily modified. The named 
+	            expression can be added to a log K for a species
+	            or phase by the -add_logk identifier in SOLUTION_SPECIES
+	            EXCHANGE_SPECIES, SURFACE_SPECIES, or PHASES data
+	            block.
 
 ------------------------------------------------------------
 Version 2.6 Date: Mon April 22, 2002
 ------------------------------------------------------------
 
-        PhreeqcI  released.
+	    PhreeqcI  released.
 
-        All selected_output is routed through a single routine.
+	    All selected_output is routed through a single routine.
 
-        Allow "_" inside square brackets, [A_bcd].
+	    Allow "_" inside square brackets, [A_bcd].
 
-        Fixed bug match_elts_in_species, check for "e-" was wrong.
+	    Fixed bug match_elts_in_species, check for "e-" was wrong.
 
-        Modified minteq.dat to put CuS4S5-3, Cu(S4)2-3 in
-                in Cu(1) mole balance equations instead of
-                Cu(2). Before the change, the program would 
-                not converge if Cu(2) were defined in an 
-                initial solution.
-                
-        Made revisions hopefully to improve SOLID_SOLUTIONS
-                convergence with small numbers of moles of
-                solids.
+	    Modified minteq.dat to put CuS4S5-3, Cu(S4)2-3 in
+	            in Cu(1) mole balance equations instead of
+	            Cu(2). Before the change, the program would 
+	            not converge if Cu(2) were defined in an 
+	            initial solution.
+	            
+	    Made revisions hopefully to improve SOLID_SOLUTIONS
+	            convergence with small numbers of moles of
+	            solids.
 
-        Made changes related to dump file and PhreeqcI.
+	    Made changes related to dump file and PhreeqcI.
 
-        Iterations now sums iterations in all kinetics calculations
+	    Iterations now sums iterations in all kinetics calculations
 
-        Fixed bug with LA("H2O"), which was returning natural log
-                of activity of water.
-        
+	    Fixed bug with LA("H2O"), which was returning natural log
+	            of activity of water.
+	    
 
 ------------------------------------------------------------
 Version 2.5  Date: Mon October 1, 2001
 ------------------------------------------------------------
 
-        In llnl.dat, fixed sign errors in RRE (rare earth elements) 
-                for some redox reactions and removed some redundant 
-                species, generally ReeO2- was retained and Ree(OH)4- 
-                was removed.
+	    In llnl.dat, fixed sign errors in RRE (rare earth elements) 
+	            for some redox reactions and removed some redundant 
+	            species, generally ReeO2- was retained and Ree(OH)4- 
+	            was removed.
 
-        Added the capability to use square brackets to define an
-                "element" name. The brackets act like quotation marks
-                in that any character string can be used within the 
-                brackets as an element name. This was introduced to
-                simplify expansion of the model to isotopic species.
-                [13C], [14C], and [18O] are legal element names.
+	    Added the capability to use square brackets to define an
+	            "element" name. The brackets act like quotation marks
+	            in that any character string can be used within the 
+	            brackets as an element name. This was introduced to
+	            simplify expansion of the model to isotopic species.
+	            [13C], [14C], and [18O] are legal element names.
 
-        Added identifier -activity_water for a species in 
-                SOLUTION_SPECIES data block. This identifier has been 
-                added for future updates that will allow isotopic 
-                calculations. It is intended to be used only for 
-                isotopic variations of H2O, like D2O or H2[O18]. It
-                forces the activity coefficient for the species to be
-                activity(water)/55.5. This effectively sets the activity 
-                of the species to the mole fraction in solution.
+	    Added identifier -activity_water for a species in 
+	            SOLUTION_SPECIES data block. This identifier has been 
+	            added for future updates that will allow isotopic 
+	            calculations. It is intended to be used only for 
+	            isotopic variations of H2O, like D2O or H2[O18]. It
+	            forces the activity coefficient for the species to be
+	            activity(water)/55.5. This effectively sets the activity 
+	            of the species to the mole fraction in solution.
 
-        Fixed bug in checking solid solutions for presence or
-                absence of elements in the system. Programming
-                error caused segmentation fault if an error
-                was detected under certain conditions.
+	    Fixed bug in checking solid solutions for presence or
+	            absence of elements in the system. Programming
+	            error caused segmentation fault if an error
+	            was detected under certain conditions.
 
-        Changed return value of MOL to be molality of water
-                if argument is "H2O". Also changed return value
-                of LA to be activity of water if argument is 
-                "H2O".
+	    Changed return value of MOL to be molality of water
+	            if argument is "H2O". Also changed return value
+	            of LA to be activity of water if argument is 
+	            "H2O".
 
-        Diffuse layer calculation was incorrect if aqueous phase did not
-                have 1 kilogram of water. Eq. 74 of manual has molality,
-                but code used moles. The code was corrected by adding
-                the mass of water to the formulation.
+	    Diffuse layer calculation was incorrect if aqueous phase did not
+	            have 1 kilogram of water. Eq. 74 of manual has molality,
+	            but code used moles. The code was corrected by adding
+	            the mass of water to the formulation.
 
-        Stagnant zones with first-order exchange approximation (1 stagnant 
-                cell, exchange factor, and porosities defined) did not work 
-                correctly if mobile and immobile cells did not have equal 
-                volumes of water. The mixing factors were revised to account
-                for the masses of water in the stagnant and mobile zones.
+	    Stagnant zones with first-order exchange approximation (1 stagnant 
+	            cell, exchange factor, and porosities defined) did not work 
+	            correctly if mobile and immobile cells did not have equal 
+	            volumes of water. The mixing factors were revised to account
+	            for the masses of water in the stagnant and mobile zones.
 
-        A fatal error was erroneously detected if the database file
-                had a DATABASE data block. DATABASE data block is
-                now ignored while reading the database file.
+	    A fatal error was erroneously detected if the database file
+	            had a DATABASE data block. DATABASE data block is
+	            now ignored while reading the database file.
 
-        Added identifier -bad_step_max to KINETICS data block.
-                An integer following -bad_step_max gives the maximum number 
-                of times a rate integration may fail before execution of the
-                program is terminated. Default is 500.
+	    Added identifier -bad_step_max to KINETICS data block.
+	            An integer following -bad_step_max gives the maximum number 
+	            of times a rate integration may fail before execution of the
+	            program is terminated. Default is 500.
 
 ------------------------------------------------------------
 Version 2.4.2: Date: Fri June 15, 2001
 ------------------------------------------------------------
 
-        Fixed spreadsheet bug. Program was not ignoring columns
-                that could not be identified as either element 
-                names or allowed data (ph, pe, number, description, 
-                etc). Also, the program failed if a spreadsheet solution
-                number was negative.
+	    Fixed spreadsheet bug. Program was not ignoring columns
+	            that could not be identified as either element 
+	            names or allowed data (ph, pe, number, description, 
+	            etc). Also, the program failed if a spreadsheet solution
+	            number was negative.
 
 ------------------------------------------------------------
 Version 2.4.1: Date: Mon June 4, 2001
 ------------------------------------------------------------
 
-        Fixed spreadsheet bugs with isotopes.
+	    Fixed spreadsheet bugs with isotopes.
 
 ------------------------------------------------------------
 Version 2.4: Date: Fri June 1, 2001
 ------------------------------------------------------------
 
-        Added structure for spreadsheet for use by PhreeqcI.
+	    Added structure for spreadsheet for use by PhreeqcI.
 
-        Isotope value initialized incorrectly if only an -uncertainty was 
-                defined in SOLUTION_SPREAD.
+	    Isotope value initialized incorrectly if only an -uncertainty was 
+	            defined in SOLUTION_SPREAD.
 
-        Fixed segmentation violation when primary and secondary master
-                species were defined improperly.
+	    Fixed segmentation violation when primary and secondary master
+	            species were defined improperly.
 
-        Corrected enthalpies of reaction in llnl.dat. Previous release had
-                erroneously had enthalpies of formation in -delta_H
-                parameter; the values should be enthalpies of reaction.
-                Enthalpies of reaction were calculated from the
-                enthalpies of formation and these values are now included
-                in the -delta_H parameter. This change will have very
-                little impact on calculations because the analytical
-                expression has precedence over -delta_H in calculating
-                temperature dependence of log K, and nearly all species
-                and minerals have an analytical expression or lack both
-                an analytical expression and an enthalpy of reaction.
+	    Corrected enthalpies of reaction in llnl.dat. Previous release had
+	            erroneously had enthalpies of formation in -delta_H
+	            parameter; the values should be enthalpies of reaction.
+	            Enthalpies of reaction were calculated from the
+	            enthalpies of formation and these values are now included
+	            in the -delta_H parameter. This change will have very
+	            little impact on calculations because the analytical
+	            expression has precedence over -delta_H in calculating
+	            temperature dependence of log K, and nearly all species
+	            and minerals have an analytical expression or lack both
+	            an analytical expression and an enthalpy of reaction.
 
-        Corrected bugs in punch of solid solution components that caused
-                both selected output and output file errors:  moles
-                were incorrect in selected output, and total moles and
-                mole fraction were incorrect in output file.
+	    Corrected bugs in punch of solid solution components that caused
+	            both selected output and output file errors:  moles
+	            were incorrect in selected output, and total moles and
+	            mole fraction were incorrect in output file.
 
-        Added surface complexation constants for Fe+2; two complexes for 
-                weak sites and one complex for strong sites.  phreeqc.dat
-                and wateq4f.dat modified.
+	    Added surface complexation constants for Fe+2; two complexes for 
+	            weak sites and one complex for strong sites.  phreeqc.dat
+	            and wateq4f.dat modified.
 
-        Comment for units of parameters for calcite rate equation was
-                wrong. Rate equation now uses cm^2/L for area parameter. 
-                Previously the correct units would have been 1/decimeter. 
-                phreeqc.dat and wateq4f.dat modified.
+	    Comment for units of parameters for calcite rate equation was
+	            wrong. Rate equation now uses cm^2/L for area parameter. 
+	            Previously the correct units would have been 1/decimeter. 
+	            phreeqc.dat and wateq4f.dat modified.
 
-        Fixed a bug when rates were equal within tolerance, but negative
-                concentrations occurred because of small initial
-                concentrations.
+	    Fixed a bug when rates were equal within tolerance, but negative
+	            concentrations occurred because of small initial
+	            concentrations.
 
-        Added -warnings to PRINT keyword for specification of maximum
-                number of warnings to print. Negative number allows
-                all warnings to be printed.
+	    Added -warnings to PRINT keyword for specification of maximum
+	            number of warnings to print. Negative number allows
+	            all warnings to be printed.
 
-        Function CELL_NO in Basic now prints a number equivalent to
-                -solution in SELECTED_OUTPUT data block. This does not
-                change printing for ADVECTION or TRANSPORT calculations.
+	    Function CELL_NO in Basic now prints a number equivalent to
+	            -solution in SELECTED_OUTPUT data block. This does not
+	            change printing for ADVECTION or TRANSPORT calculations.
 
-        Kinetics time is halved for advective part of reaction in 
-                transport; time incorrectly accounted for before.
+	    Kinetics time is halved for advective part of reaction in 
+	            transport; time incorrectly accounted for before.
 
-        -punch_ identifiers printed -1 instead of the correct solution 
-                number for batch-reaction calculations.
+	    -punch_ identifiers printed -1 instead of the correct solution 
+	            number for batch-reaction calculations.
 
-        -high_precision is no longer reset to false with every 
-                SELECTED_OUTPUT data block.
+	    -high_precision is no longer reset to false with every 
+	            SELECTED_OUTPUT data block.
 
-        SELECTED_OUTPUT file name stored for use by PhreeqcI.
+	    SELECTED_OUTPUT file name stored for use by PhreeqcI.
 
-        Alkalinity for NH3 corrected to 1.0 in llnl.dat.
+	    Alkalinity for NH3 corrected to 1.0 in llnl.dat.
 
-        Fixed bug with USER_PRINT of kinetics. Did not find correct
-                kinetics information in some cases. 
+	    Fixed bug with USER_PRINT of kinetics. Did not find correct
+	            kinetics information in some cases. 
 
-        Fixed bug in default values for SOLUTION_SPREAD. Cannot use phase 
-                name and SI for pH or pe, and bug did not allow PHREEQC
-                to run. Now PHREEQC runs, but warns that this is not
-                allowed.
+	    Fixed bug in default values for SOLUTION_SPREAD. Cannot use phase 
+	            name and SI for pH or pe, and bug did not allow PHREEQC
+	            to run. Now PHREEQC runs, but warns that this is not
+	            allowed.
 
 ------------------------------------------------------------
 Version 2.3: Date: Tue January 2, 2001
 ------------------------------------------------------------
 
-        Added new keyword DATABASE. It must be the first keyword in
-                the input file. The character string following the
-                keyword is the pathname for the database file to
-                be used in the calculation. The file that is 
-                specified takes precedence over any default
-                database name, including environmental variable
-                PHREEQC_DATABASE and command line arguments.
+	    Added new keyword DATABASE. It must be the first keyword in
+	            the input file. The character string following the
+	            keyword is the pathname for the database file to
+	            be used in the calculation. The file that is 
+	            specified takes precedence over any default
+	            database name, including environmental variable
+	            PHREEQC_DATABASE and command line arguments.
 
-        Fixed bug in SOLUTION_SPREAD. If first heading in
-                the spread-sheet input was an identifier--pH,
-                pe, units, etc--then the headings were interpreted
-                as an identifier and bad things happened.
+	    Fixed bug in SOLUTION_SPREAD. If first heading in
+	            the spread-sheet input was an identifier--pH,
+	            pe, units, etc--then the headings were interpreted
+	            as an identifier and bad things happened.
 
-        Added new keyword to make aqueous model similar to
-                LLNL and Geochemists Workbench when using
-                llnl.dat as the database file. Values
-                of Debye-Hückel a and b and bdot (ionic strength
-                coefficient) are read at fixed temperatures.
-                Linear interpolation occurs between temperatures.
+	    Added new keyword to make aqueous model similar to
+	            LLNL and Geochemists Workbench when using
+	            llnl.dat as the database file. Values
+	            of Debye-Hückel a and b and bdot (ionic strength
+	            coefficient) are read at fixed temperatures.
+	            Linear interpolation occurs between temperatures.
 
-        New options for SOLUTION_SPECIES are
-                -llnl_gamma  a   , where a is the ion-size parameter.
-                -co2_llnl_gamma  , indicates the temperature dependent
-                                function for the bdot term given in 
-                                -co2_coefs of LLNL_AQUEOUS_MODEL_PARAMETERS
-                                will be used. Applies to uncharged
-                                species only.
+	    New options for SOLUTION_SPECIES are
+	            -llnl_gamma  a   , where a is the ion-size parameter.
+	            -co2_llnl_gamma  , indicates the temperature dependent
+	                            function for the bdot term given in 
+	                            -co2_coefs of LLNL_AQUEOUS_MODEL_PARAMETERS
+	                            will be used. Applies to uncharged
+	                            species only.
 
 LLNL_AQUEOUS_MODEL_PARAMETERS
 -temperatures
-         0.0100   25.0000   60.0000  100.0000
-       150.0000  200.0000  250.0000  300.0000
+	     0.0100   25.0000   60.0000  100.0000
+	   150.0000  200.0000  250.0000  300.0000
 #debye huckel a (adh)
 -dh_a
-         0.4939    0.5114    0.5465    0.5995
-         0.6855    0.7994    0.9593    1.2180
+	     0.4939    0.5114    0.5465    0.5995
+	     0.6855    0.7994    0.9593    1.2180
 #debye huckel b (bdh)
 -dh_b
-         0.3253    0.3288    0.3346    0.3421
-         0.3525    0.3639    0.3766    0.3925
+	     0.3253    0.3288    0.3346    0.3421
+	     0.3525    0.3639    0.3766    0.3925
 -bdot
-         0.0394    0.0410    0.0438    0.0460
-         0.0470    0.0470    0.0340    0.0000
+	     0.0394    0.0410    0.0438    0.0460
+	     0.0470    0.0470    0.0340    0.0000
 #cco2   (coefficients for the Drummond (1981) polynomial)
 -co2_coefs
-        -1.0312              0.0012806
-          255.9                 0.4445
-      -0.001606
-        
+	    -1.0312              0.0012806
+	      255.9                 0.4445
+	  -0.001606
+	    
 
-        Fixed bug in basic interpreter. A number like "..524" would
-                cause an infinite loop.
+	    Fixed bug in basic interpreter. A number like "..524" would
+	            cause an infinite loop.
 
-        Added function SURF to Basic.
-                SURF("element", "surface") gives the amount of 
-                        element sorbed on "surface". "surface" 
-                        should be the surface name, not the 
-                        surface-site name (that is, no underscore).
+	    Added function SURF to Basic.
+	            SURF("element", "surface") gives the amount of 
+	                    element sorbed on "surface". "surface" 
+	                    should be the surface name, not the 
+	                    surface-site name (that is, no underscore).
 
-        Fixed option to "runge_kutta" from "runge-kutta" to match
-                documentation for KINETICS.
+	    Fixed option to "runge_kutta" from "runge-kutta" to match
+	            documentation for KINETICS.
 
-        Fixed UO2+2 and Mn+2 reaction stoichiometry for Hfo surface complexation
-                in wateq4f.dat.
+	    Fixed UO2+2 and Mn+2 reaction stoichiometry for Hfo surface complexation
+	            in wateq4f.dat.
 
-        Added option for an equilibrium-phase to dissolve only. 
-                "dis" is added at the end of a line defining an equilibrium-
-                        phase. No data fields may be omitted. Should not
-                        be used when adding an alternative reaction.
-                Example:
-                EQUILIBRIUM_PHASES
-                        Dolomite 0.0  0.001 dis
-        R-K integration failed when only the final rate generated
-                negative concentrations.
-        Allow decimals in definition of secondary master species, for
-                example S(0.3).
-        Fixed bug if description was more than about 85 characters;
-                now allows about 400 characters.
-        Fixed bug for surface/exchange sites related to phases. Was
-                checking internal copies of surfaces/exchange with negative
-                numbers.
-        Fixed bug in quick prep that did not set the correct pointer
-                for gas phases.
-        Fixed segmentation fault that occurred if all elements for
-                phase-boundary mineral were not in the solution.
-                Only applied to a phase used to define concentration
-                in an initial solution calculation.
-        Added option to eliminate echo of input file in PRINT
-                data block. -echo_input T/F turns echoing on
-                and off. Default is on.
-        
+	    Added option for an equilibrium-phase to dissolve only. 
+	            "dis" is added at the end of a line defining an equilibrium-
+	                    phase. No data fields may be omitted. Should not
+	                    be used when adding an alternative reaction.
+	            Example:
+	            EQUILIBRIUM_PHASES
+	                    Dolomite 0.0  0.001 dis
+	    R-K integration failed when only the final rate generated
+	            negative concentrations.
+	    Allow decimals in definition of secondary master species, for
+	            example S(0.3).
+	    Fixed bug if description was more than about 85 characters;
+	            now allows about 400 characters.
+	    Fixed bug for surface/exchange sites related to phases. Was
+	            checking internal copies of surfaces/exchange with negative
+	            numbers.
+	    Fixed bug in quick prep that did not set the correct pointer
+	            for gas phases.
+	    Fixed segmentation fault that occurred if all elements for
+	            phase-boundary mineral were not in the solution.
+	            Only applied to a phase used to define concentration
+	            in an initial solution calculation.
+	    Added option to eliminate echo of input file in PRINT
+	            data block. -echo_input T/F turns echoing on
+	            and off. Default is on.
+	    
 
 ------------------------------------------------------------
 Release 2.2: Date: Wed March 1, 2000
 ------------------------------------------------------------
 
-        Fixed bug in MIX if no solutions are defined.
-        Changed printout for surface.
-                Only gives net surface charge for diffuse layer 
-                        calculation.
-                Prints correct value for the surface charge and
-                        surface charge density for diffuse-layer 
-                        calculation.    
+	    Fixed bug in MIX if no solutions are defined.
+	    Changed printout for surface.
+	            Only gives net surface charge for diffuse layer 
+	                    calculation.
+	            Prints correct value for the surface charge and
+	                    surface charge density for diffuse-layer 
+	                    calculation.    
 
-        Added function EDL to Basic.
-                EDL("element", "surface") gives the amount of 
-                        element in the diffuse layer for "surface".
-                        not including sorbed species. "surface" should 
-                        be the surface name, not the surface-site name 
-                        (that is, no underscore).
+	    Added function EDL to Basic.
+	            EDL("element", "surface") gives the amount of 
+	                    element in the diffuse layer for "surface".
+	                    not including sorbed species. "surface" should 
+	                    be the surface name, not the surface-site name 
+	                    (that is, no underscore).
 
-                Special values for "element" include:
-                        "charge" - gives surface charge, equivalents.
-                        "sigma"  - surface charge density, C/m**2.
-                        "psi"    - potential at the surface, Volts.
-                        "water"  - mass of water in the diffuse layer, kg.
-        Changed distribution to be more consistent with other USGS 
-                water-resources applications.
+	            Special values for "element" include:
+	                    "charge" - gives surface charge, equivalents.
+	                    "sigma"  - surface charge density, C/m**2.
+	                    "psi"    - potential at the surface, Volts.
+	                    "water"  - mass of water in the diffuse layer, kg.
+	    Changed distribution to be more consistent with other USGS 
+	            water-resources applications.
 
 ------------------------------------------------------------
 Release 2.1: Date: Wed January 19, 2000
 ------------------------------------------------------------
 
-        Added additional #ifdef's for PhreeqcI.
-        Fixed problem with formats for USER_PUNCH and
-                others with Microsoft C++ 3 digit 
-                exponents.
+	    Added additional #ifdef's for PhreeqcI.
+	    Fixed problem with formats for USER_PUNCH and
+	            others with Microsoft C++ 3 digit 
+	            exponents.
 
 Initial Release 2.0: Date: Wed December 15, 1999
 
 Version: C_54 = Version 2.0 
-        
+	    

From 6dbd4864998dcf80db0e603769f944ba9e5e6b86 Mon Sep 17 00:00:00 2001
From: David Parkhurst <dlparkhurst@gmail.com>
Date: Fri, 1 Nov 2024 09:05:00 -0600
Subject: [PATCH 228/384] Tony's changes to example 22

---
 CMakeLists.txt |    2 +
 co2.dat        |   84 +
 co2_VP.dat     |  140 +
 ex22           |   57 +-
 ex22.out       | 6745 ++++++++++++++++++++++++++++++++++++------------
 5 files changed, 5306 insertions(+), 1722 deletions(-)
 create mode 100644 co2.dat
 create mode 100644 co2_VP.dat

diff --git a/CMakeLists.txt b/CMakeLists.txt
index ac885a5a..e8ef0e1e 100644
--- a/CMakeLists.txt
+++ b/CMakeLists.txt
@@ -1,7 +1,9 @@
 cmake_minimum_required (VERSION 3.9)
 
 SET(phreeqc_EXAMPLES
+co2.dat
 co2.tsv
+co2_VP.dat
 ex1
 ex2
 ex2b
diff --git a/co2.dat b/co2.dat
new file mode 100644
index 00000000..42eb366c
--- /dev/null
+++ b/co2.dat
@@ -0,0 +1,84 @@
+P	25.oC	50.oC	75.oC	100oC
+10.7	0.3000
+26.3	0.7068
+35.8	0.9356
+50.1	1.2051
+50.1	1.2203
+75.2	1.3932
+100.2	1.4186
+101.4	1.4339
+136.0	1.4695
+150.4	1.4695
+151.6	1.4898
+176.6	1.5254
+200.5	1.5203
+202.9	1.5610
+249.4	1.5763
+299.5	1.6220
+399.8	1.7237
+9.5		0.1831
+25.3 		0.433
+40.5 		0.612
+50.6 		0.771
+50.7 		0.769
+60.6 		0.908
+68.2 		0.932
+70.8 		0.994
+75.3 		0.989
+76.0 		1.005
+80.8 		1.075
+87.2 		0.999
+90.9 		1.133
+100.9		1.162
+101  		1.176
+101.3		1.180
+101.3		1.143
+101.3		1.121
+111.0		1.191
+121.0		1.214
+122.1		1.188
+126.7		1.194
+141.1		1.231
+147.5		1.257
+147.5		1.253
+152.0		1.234
+152.0		1.191
+176.8		1.285
+200  		1.307
+201  		1.334
+202.7		1.300
+301  		1.431
+304.0		1.398
+405.3		1.485
+500  		1.599
+608  		1.639
+709.3		1.710
+8.4			0.0864
+25.1			0.3051
+51.3			0.5695
+75.2			0.7576
+101.4			0.9153
+150.4			1.0983
+199.3			1.1898
+201.7			1.1898
+299.5			1.3119
+399.8			1.4237
+699.3			1.6729
+3.2				0.025
+5.9				0.054
+9.1				0.088
+11.8				0.116
+14.3				0.145
+17.9				0.183
+22.8				0.231
+25.0				0.239
+50.0				0.454
+75.0				0.637
+100.0				0.788
+150.0				1.014
+197.4				1.133
+200.0				1.146
+300.0				1.317
+400.0				1.445
+493.5				1.599
+700.0				1.718
diff --git a/co2_VP.dat b/co2_VP.dat
new file mode 100644
index 00000000..da032c14
--- /dev/null
+++ b/co2_VP.dat
@@ -0,0 +1,140 @@
+Vm	25�C	50�C	100�C	150�C
+1.195	18.537
+0.955	22.572
+0.796	26.371
+0.684	29.865
+0.596	33.307
+0.528	36.494
+0.476	39.407
+0.432	42.170
+0.490	38.585
+0.324	50.489
+0.246	57.871
+0.200	62.155
+0.058	74.739
+0.053	109.870
+0.049	180.783
+0.046	308.620
+0.043	523.452
+0.040	864.844
+0.038	1325.170
+0.188	63.114
+0.186	63.247
+0.184	63.403
+0.180	63.451
+0.175	63.446
+0.163	63.450
+0.119	63.468
+0.077	63.467
+0.077	63.456
+0.062	63.474
+0.062	63.513
+0.062	63.593
+0.062	63.760
+0.062	64.151
+0.061	65.259
+0.061	65.370
+0.060	67.514
+0.190	62.946
+0.186	63.231
+0.184	63.377
+0.178	63.450
+0.114	63.462
+0.068	63.459
+0.062	63.550
+0.062	64.073
+	
+1.195		20.445
+0.955		25.026
+0.796		29.397
+0.684		33.475
+0.596		37.559
+0.528		41.400
+0.476		44.982
+0.324		59.524
+0.246		70.782
+0.200		79.158
+0.168		85.738
+0.146		90.682
+0.132		94.048
+0.119		97.232
+0.109		100.111
+0.109		100.118
+0.099		103.257
+0.091		106.665
+0.084		110.491
+0.078		115.297
+0.073		121.776
+0.068		130.848
+0.064		142.376
+0.064		145.229
+0.058		180.898
+0.053		245.038
+0.049		350.279
+0.046		518.686
+0.043		781.537
+0.040		1178.980
+0.038		1697.790
+	
+1.195			24.2483
+0.955			29.8914
+0.796			35.3693
+0.684			40.5672
+0.596			45.863
+0.528			50.959
+0.476			55.798
+0.490			54.413
+0.324			76.745
+0.246			95.130
+0.200			110.947
+0.168			125.564
+0.146			138.669
+0.132			149.054
+0.119			160.256
+0.109			171.567
+0.099			184.991
+0.091			199.951
+0.084			216.386
+0.078			235.395
+0.073			258.216
+0.068			286.180
+0.064			317.264
+0.064			324.641
+0.058			403.553
+0.053			522.315
+0.049			691.824
+0.043			1289.390
+0.040			1792.290
+0.038			2419.970
+	
+1.195				28.031
+0.955				34.713
+0.796				41.266
+0.684				47.547
+0.596				54.026
+0.528				60.318
+0.476				66.370
+0.490				64.628
+0.324				93.426
+0.246				111.587
+0.200				141.534
+0.168				164.001
+0.146				185.206
+0.132				202.746
+0.119				222.250
+0.109				242.450
+0.109				242.478
+0.099				266.859
+0.091				294.204
+0.084				324.034
+0.078				357.992
+0.073				397.723
+0.068				444.846
+0.064				495.431
+0.064				507.212
+0.058				628.422
+0.053				799.215
+0.049				1030.05
+0.043				1782.41
+0.040				2384.27
+0.038				3117.01
diff --git a/ex22 b/ex22
index 0bc0fb9e..5aa44f78 100644
--- a/ex22
+++ b/ex22
@@ -1,58 +1,67 @@
-TITLE Example 22.--Compare experimental CO2 solubilities at high CO2 pressure 
-   with Peng-Robinson calc'ns with fixed-volume gas_phase, 25, 50, 75, 100 oC.
+TITLE Example 22.--Compare experimental CO2 solubilities at high CO2 pressure with
+      Peng-Robinson calc`ns with fixed-volume gas_phase, 25, 50, 75, 100, 150 oC.
+#PRINT; -reset false
 SOLUTION 1
 GAS_PHASE 1
     -fixed_volume
     CO2(g) 0
     H2O(g) 0
 REACTION
- CO2 1; 0 27*1
+ CO2 1; 0 31*1
 INCREMENTAL_REACTIONS true
 
-USER_GRAPH 1 Example 22, CO2 solubility at high pressures, 25 - 100C
- -plot_tsv_file co2.tsv
- -axis_titles "Pressure, in atmospheres" \
-              "CO2 concentration, in moles per kilogram water"
+USER_GRAPH 1 Example 22,
+  -chart_title "CO2 solubility at high pressures, 25 - 100 �C"
+ -plot_csv_file co2.dat
+ -axis_titles "Pressure / atm" "CO2 / (mol/kgw)"
  -axis_scale x_axis 0 500
  -axis_scale y_axis 0 2
  -connect_simulations false
  10 graph_x PR_P("CO2(g)")
  20 graph_y TOT("C(4)")
  -end
-USER_GRAPH 2 Example 22, P-Vm of CO2 gas, 25 - 100C
- -headings 25C
- -axis_titles "Molar volume of CO2 gas, in liters per mole" \
-              "CO2 pressure, in atmospheres"
- -axis_scale x_axis 0 1
- -axis_scale y_axis 0 500
+USER_GRAPH 2 Example 22, P-Vm of CO2 gas, 25 - 150 �C
+ -chart_title "P-Vm of CO2 gas, data from Michels et al., 1935, 1937"
+ -plot_csv_file co2_VP.dat
+ -axis_titles "molar volume of CO2 gas / (L/mol)" "CO2 pressure / atm"
+ -axis_scale x_axis 0 0.7
+ -axis_scale y_axis 0 700
  -connect_simulations false
- 10 plot_xy gas_vm, gas_p symbol = None
- -end
+ 10 graph_x gas_vm : graph_y gas_p
 END
 
 USE solution 1
 USE gas_phase 1
-USE reaction 1
+REACTION
+ CO2 1; 0 29*1
 REACTION_TEMPERATURE 2
  50
-USER_GRAPH 2
- -headings 50C
 END
 
 USE solution 1
 USE gas_phase 1
-USE reaction 1
+REACTION
+ CO2 1; 0 27*1
 REACTION_TEMPERATURE 3
  75
-USER_GRAPH 2
- -headings 75C
+USER_GRAPH 2; -active false
 END
 
 USE solution 1
 USE gas_phase 1
-USE reaction 1
+REACTION
+ CO2 1; 0 28*1
 REACTION_TEMPERATURE 4
  100
-USER_GRAPH 2
- -headings 100C
+USER_GRAPH 2; -active true
+END
+
+USE solution 1
+USE gas_phase 1
+REACTION
+ CO2 1; 0 26*1
+REACTION_TEMPERATURE 5
+ 150
+USER_GRAPH 1; -active false
+USER_GRAPH 2; -active true
 END
diff --git a/ex22.out b/ex22.out
index ca9d6a6e..12ba92e7 100644
--- a/ex22.out
+++ b/ex22.out
@@ -1,6 +1,6 @@
-   Input file: ../examples/ex22
-  Output file: ex22.out
-Database file: ../database/phreeqc.dat
+   Input file: C:\GitPrograms\phreeqc3-1\examples\ex22
+  Output file: C:\GitPrograms\phreeqc3-1\examples\ex22.out
+Database file: C:\Program Files (x86)\USGS\Phreeqc Interactive 3.8.2-16969\database\phreeqc.dat
 
 ------------------
 Reading data base.
@@ -20,8 +20,8 @@ Reading data base.
 Reading input data for simulation 1.
 ------------------------------------
 
-	TITLE Example 22.--Compare experimental CO2 solubilities at high CO2 pressure 
-	   with Peng-Robinson calc'ns with fixed-volume gas_phase, 25, 50, 75, 100 oC.
+	TITLE Example 22.--Compare experimental CO2 solubilities at high CO2 pressure with
+	      Peng-Robinson calc`ns with fixed-volume gas_phase, 25, 50, 75, 100, 150 oC.
 	SOLUTION 1
 	GAS_PHASE 1
 	    fixed_volume
@@ -29,32 +29,33 @@ Reading input data for simulation 1.
 	    H2O(g) 0
 	REACTION
 	 CO2 1
-	 0 27*1
+	 0 31*1
 	INCREMENTAL_REACTIONS true
-	USER_GRAPH 1 Example 22, CO2 solubility at high pressures, 25 - 100C
-	 -plot_tsv_file co2.tsv
-	 -axis_titles "Pressure, in atmospheres"               "CO2 concentration, in moles per kilogram water"
+	USER_GRAPH 1 Example 22,
+	  -chart_title "CO2 solubility at high pressures, 25 - 100 �C"
+	 -plot_csv_file co2.dat
+	 -axis_titles "Pressure / atm" "CO2 / (mol/kgw)"
 	 -axis_scale x_axis 0 500
 	 -axis_scale y_axis 0 2
 	 -connect_simulations false
 	 10 graph_x PR_P("CO2(g)")
 	 20 graph_y TOT("C(4)")
 	 -end
-	USER_GRAPH 2 Example 22, P-Vm of CO2 gas, 25 - 100C
-	 -headings 25C
-	 -axis_titles "Molar volume of CO2 gas, in liters per mole"               "CO2 pressure, in atmospheres"
-	 -axis_scale x_axis 0 1
-	 -axis_scale y_axis 0 500
+	USER_GRAPH 2 Example 22, P-Vm of CO2 gas, 25 - 150 �C
+	 -chart_title "P-Vm of CO2 gas, data from Michels et al., 1935, 1937"
+	 -plot_csv_file co2_VP.dat
+	 -axis_titles "molar volume of CO2 gas / (L/mol)" "CO2 pressure / atm"
+	 -axis_scale x_axis 0 0.7
+	 -axis_scale y_axis 0 700
 	 -connect_simulations false
-	 10 plot_xy gas_vm, gas_p symbol = None
-	 -end
+	 10 graph_x gas_vm : graph_y gas_p
 	END
 -----
 TITLE
 -----
 
- Example 22.--Compare experimental CO2 solubilities at high CO2 pressure 
-   with Peng-Robinson calc'ns with fixed-volume gas_phase, 25, 50, 75, 100 oC.
+ Example 22.--Compare experimental CO2 solubilities at high CO2 pressure with
+      Peng-Robinson calc`ns with fixed-volume gas_phase, 25, 50, 75, 100, 150 oC.
 
 -------------------------------------------
 Beginning of initial solution calculations.
@@ -72,15 +73,15 @@ Initial solution 1.
 
                                        pH  =   7.000    
                                        pe  =   4.000    
-      Specific Conductance (µS/cm,  25°C)  = 0
-                          Density (g/cm³)  =   0.99704
+      Specific Conductance (uS/cm,  25oC)  = 0
+                          Density (g/cm3)  =   0.99704
                                Volume (L)  =   1.00297
                         Viscosity (mPa s)  =   0.89002
                         Activity of water  =   1.000
                  Ionic strength (mol/kgw)  =   1.007e-07
                        Mass of water (kg)  =   1.000e+00
                  Total alkalinity (eq/kg)  =   1.217e-09
-                         Temperature (°C)  =  25.00
+                         Temperature (oC)  =  25.00
                   Electrical balance (eq)  =  -1.217e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.60
                                Iterations  =   0
@@ -90,7 +91,7 @@ Initial solution 1.
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
 
    OH-             1.013e-07   1.012e-07    -6.995    -6.995    -0.000     -4.14
    H+              1.001e-07   1.000e-07    -7.000    -7.000    -0.000      0.00
@@ -161,15 +162,15 @@ H2O(g)            -1.50   3.143e-02  1.000   0.000e+00   1.285e-03   1.285e-03
 
                                        pH  =   7.000      Charge balance
                                        pe  =  11.047      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  25°C)  = 0
-                          Density (g/cm³)  =   0.99700
+      Specific Conductance (uS/cm,  25oC)  = 0
+                          Density (g/cm3)  =   0.99700
                                Volume (L)  =   1.00299
                         Viscosity (mPa s)  =   0.89004
                         Activity of water  =   1.000
                  Ionic strength (mol/kgw)  =   1.006e-07
                        Mass of water (kg)  =   1.000e+00
                  Total alkalinity (eq/kg)  =   1.217e-09
-                         Temperature (°C)  =  25.00
+                         Temperature (oC)  =  25.00
                            Pressure (atm)  =  0.03
                   Electrical balance (eq)  =  -1.217e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.60
@@ -180,7 +181,7 @@ H2O(g)            -1.50   3.143e-02  1.000   0.000e+00   1.285e-03   1.285e-03
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
 
    OH-             1.013e-07   1.012e-07    -6.995    -6.995    -0.000     -4.14
    H+              1.000e-07   1.000e-07    -7.000    -7.000    -0.000      0.00
@@ -244,17 +245,17 @@ H2O(g)            -1.45   3.586e-02  0.878   1.285e-03   1.587e-03   3.014e-04
 ----------------------------Description of solution----------------------------
 
                                        pH  =   3.368      Charge balance
-                                       pe  =  14.672      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  25°C)  = 155
-                          Density (g/cm³)  =   1.00156
+                                       pe  =  14.674      Adjusted to redox equilibrium
+      Specific Conductance (uS/cm,  25oC)  = 165
+                          Density (g/cm3)  =   1.00156
                                Volume (L)  =   1.01670
-                        Viscosity (mPa s)  =   0.91920
+                        Viscosity (mPa s)  =   0.89006
                         Activity of water  =   0.993
                  Ionic strength (mol/kgw)  =   4.384e-04
                        Mass of water (kg)  =   1.000e+00
                  Total alkalinity (eq/kg)  =   1.216e-09
                        Total CO2 (mol/kg)  =   4.161e-01
-                         Temperature (°C)  =  25.00
+                         Temperature (oC)  =  25.00
                            Pressure (atm)  = 13.23
                   Electrical balance (eq)  =  -1.216e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
@@ -265,28 +266,28 @@ H2O(g)            -1.45   3.586e-02  0.878   1.285e-03   1.587e-03   3.014e-04
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
 
    H+              4.384e-04   4.284e-04    -3.358    -3.368    -0.010      0.00
    OH-             2.430e-11   2.372e-11   -10.614   -10.625    -0.010     -4.07
    H2O             5.551e+01   9.930e-01     1.744    -0.003     0.000     18.06
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -120.321  -120.321     0.000     35.47
+   CH4             0.000e+00   0.000e+00  -120.337  -120.337     0.000     35.47
 C(4)          4.161e-01
    CO2             4.095e-01   4.096e-01    -0.388    -0.388     0.000     34.43
    (CO2)2          3.079e-03   3.079e-03    -2.512    -2.512     0.000     68.85
    HCO3-           4.384e-04   4.282e-04    -3.358    -3.368    -0.010     24.61
    CO3-2           5.227e-11   4.754e-11   -10.282   -10.323    -0.041     -3.86
-H(0)          1.160e-39
-   H2              5.798e-40   5.798e-40   -39.237   -39.237     0.000     28.60
-O(0)          2.383e-14
-   O2              1.191e-14   1.192e-14   -13.924   -13.924     0.000     30.38
+H(0)          1.149e-39
+   H2              5.745e-40   5.746e-40   -39.241   -39.241     0.000     28.60
+O(0)          2.426e-14
+   O2              1.213e-14   1.213e-14   -13.916   -13.916     0.000     30.38
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,  13 atm)
 
-  CH4(g)         -117.51   -120.32   -2.81  CH4
+  CH4(g)         -117.53   -120.34   -2.81  CH4
   CO2(g)            1.09     -0.39   -1.48  CO2	 Pressure  13.2 atm, phi 0.928
   H2(g)           -36.13    -39.24   -3.11  H2
   H2O(g)           -1.50     -0.00    1.50  H2O	 Pressure   0.0 atm, phi 0.878
@@ -338,17 +339,17 @@ H2O(g)            -1.38   4.125e-02  0.766   1.587e-03   1.998e-03   4.108e-04
 ----------------------------Description of solution----------------------------
 
                                        pH  =   3.241      Charge balance
-                                       pe  =  14.793      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  25°C)  = 193
-                          Density (g/cm³)  =   1.00523
+                                       pe  =  14.795      Adjusted to redox equilibrium
+      Specific Conductance (uS/cm,  25oC)  = 218
+                          Density (g/cm3)  =   1.00523
                                Volume (L)  =   1.02762
-                        Viscosity (mPa s)  =   0.94202
+                        Viscosity (mPa s)  =   0.88995
                         Activity of water  =   0.987
                  Ionic strength (mol/kgw)  =   5.901e-04
                        Mass of water (kg)  =   1.000e+00
                  Total alkalinity (eq/kg)  =   1.216e-09
                        Total CO2 (mol/kg)  =   7.506e-01
-                         Temperature (°C)  =  25.00
+                         Temperature (oC)  =  25.00
                            Pressure (atm)  = 25.84
                   Electrical balance (eq)  =  -1.216e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
@@ -359,32 +360,32 @@ H2O(g)            -1.38   4.125e-02  0.766   1.587e-03   1.998e-03   4.108e-04
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
 
    H+              5.901e-04   5.746e-04    -3.229    -3.241    -0.012      0.00
    OH-             1.829e-11   1.779e-11   -10.738   -10.750    -0.012     -4.02
    H2O             5.551e+01   9.874e-01     1.744    -0.006     0.000     18.05
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -120.022  -120.022     0.000     35.49
+   CH4             0.000e+00   0.000e+00  -120.036  -120.036     0.000     35.49
 C(4)          7.506e-01
    CO2             7.304e-01   7.304e-01    -0.136    -0.136     0.000     34.42
    (CO2)2          9.792e-03   9.794e-03    -2.009    -2.009     0.000     68.84
    HCO3-           5.901e-04   5.742e-04    -3.229    -3.241    -0.012     24.66
    CO3-2           5.380e-11   4.823e-11   -10.269   -10.317    -0.047     -3.73
-H(0)          1.177e-39
-   H2              5.884e-40   5.885e-40   -39.230   -39.230     0.000     28.59
-O(0)          2.227e-14
-   O2              1.114e-14   1.114e-14   -13.953   -13.953     0.000     30.36
+H(0)          1.167e-39
+   H2              5.836e-40   5.837e-40   -39.234   -39.234     0.000     28.59
+O(0)          2.264e-14
+   O2              1.132e-14   1.132e-14   -13.946   -13.946     0.000     30.36
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,  26 atm)
 
-  CH4(g)         -117.20   -120.02   -2.82  CH4
+  CH4(g)         -117.22   -120.04   -2.82  CH4
   CO2(g)            1.35     -0.14   -1.48  CO2	 Pressure  25.8 atm, phi 0.862
   H2(g)           -36.12    -39.23   -3.11  H2
   H2O(g)           -1.50     -0.01    1.49  H2O	 Pressure   0.0 atm, phi 0.766
-  O2(g)           -11.05    -13.95   -2.91  O2
+  O2(g)           -11.04    -13.95   -2.91  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -432,17 +433,17 @@ H2O(g)            -1.32   4.764e-02  0.666   1.998e-03   2.555e-03   5.569e-04
 ----------------------------Description of solution----------------------------
 
                                        pH  =   3.178      Charge balance
-                                       pe  =  14.865      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  25°C)  = 212
-                          Density (g/cm³)  =   1.00802
+                                       pe  =  14.834      Adjusted to redox equilibrium
+      Specific Conductance (uS/cm,  25oC)  = 248
+                          Density (g/cm3)  =   1.00802
                                Volume (L)  =   1.03574
-                        Viscosity (mPa s)  =   0.95902
+                        Viscosity (mPa s)  =   0.88983
                         Activity of water  =   0.983
                  Ionic strength (mol/kgw)  =   6.833e-04
                        Mass of water (kg)  =   9.999e-01
                  Total alkalinity (eq/kg)  =   1.216e-09
                        Total CO2 (mol/kg)  =   1.002e+00
-                         Temperature (°C)  =  25.00
+                         Temperature (oC)  =  25.00
                            Pressure (atm)  = 37.31
                   Electrical balance (eq)  =  -1.216e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
@@ -453,32 +454,32 @@ H2O(g)            -1.32   4.764e-02  0.666   1.998e-03   2.555e-03   5.569e-04
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
 
    H+              6.833e-04   6.641e-04    -3.165    -3.178    -0.012      0.00
    OH-             1.595e-11   1.548e-11   -10.797   -10.810    -0.013     -3.98
    H2O             5.551e+01   9.832e-01     1.744    -0.007     0.000     18.04
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -119.972  -119.972     0.000     35.51
+   CH4             0.000e+00   0.000e+00  -119.730  -119.730     0.000     35.51
 C(4)          1.002e+00
    CO2             9.669e-01   9.670e-01    -0.015    -0.015     0.000     34.42
    (CO2)2          1.716e-02   1.717e-02    -1.765    -1.765     0.000     68.83
    HCO3-           6.833e-04   6.636e-04    -3.165    -3.178    -0.013     24.70
    CO3-2           5.494e-11   4.887e-11   -10.260   -10.311    -0.051     -3.61
-H(0)          1.117e-39
-   H2              5.584e-40   5.585e-40   -39.253   -39.253     0.000     28.59
-O(0)          2.393e-14
-   O2              1.197e-14   1.197e-14   -13.922   -13.922     0.000     30.35
+H(0)          1.283e-39
+   H2              6.416e-40   6.418e-40   -39.193   -39.193     0.000     28.59
+O(0)          1.813e-14
+   O2              9.065e-15   9.066e-15   -14.043   -14.043     0.000     30.35
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,  37 atm)
 
-  CH4(g)         -117.15   -119.97   -2.82  CH4
+  CH4(g)         -116.91   -119.73   -2.82  CH4
   CO2(g)            1.48     -0.01   -1.49  CO2	 Pressure  37.3 atm, phi 0.803
-  H2(g)           -36.13    -39.25   -3.12  H2
+  H2(g)           -36.07    -39.19   -3.12  H2
   H2O(g)           -1.50     -0.01    1.49  H2O	 Pressure   0.0 atm, phi 0.666
-  O2(g)           -11.01    -13.92   -2.91  O2
+  O2(g)           -11.13    -14.04   -2.91  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -526,17 +527,17 @@ H2O(g)            -1.26   5.498e-02  0.580   2.555e-03   3.300e-03   7.455e-04
 ----------------------------Description of solution----------------------------
 
                                        pH  =   3.142      Charge balance
-                                       pe  =  14.877      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  25°C)  = 222
-                          Density (g/cm³)  =   1.01002
+                                       pe  =  14.904      Adjusted to redox equilibrium
+      Specific Conductance (uS/cm,  25oC)  = 267
+                          Density (g/cm3)  =   1.01002
                                Volume (L)  =   1.04130
-                        Viscosity (mPa s)  =   0.97075
+                        Viscosity (mPa s)  =   0.88973
                         Activity of water  =   0.980
                  Ionic strength (mol/kgw)  =   7.422e-04
                        Mass of water (kg)  =   9.999e-01
                  Total alkalinity (eq/kg)  =   1.216e-09
                        Total CO2 (mol/kg)  =   1.177e+00
-                         Temperature (°C)  =  25.00
+                         Temperature (oC)  =  25.00
                            Pressure (atm)  = 47.10
                   Electrical balance (eq)  =  -1.216e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
@@ -547,32 +548,32 @@ H2O(g)            -1.26   5.498e-02  0.580   2.555e-03   3.300e-03   7.455e-04
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
 
    H+              7.422e-04   7.206e-04    -3.129    -3.142    -0.013      0.00
    OH-             1.480e-11   1.435e-11   -10.830   -10.843    -0.013     -3.94
    H2O             5.551e+01   9.804e-01     1.744    -0.009     0.000     18.03
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -119.727  -119.727     0.000     35.52
+   CH4             0.000e+00   0.000e+00  -119.941  -119.941     0.000     35.52
 C(4)          1.177e+00
    CO2             1.129e+00   1.129e+00     0.053     0.053     0.000     34.41
    (CO2)2          2.341e-02   2.341e-02    -1.631    -1.631     0.000     68.82
    HCO3-           7.422e-04   7.200e-04    -3.129    -3.143    -0.013     24.73
    CO3-2           5.582e-11   4.942e-11   -10.253   -10.306    -0.053     -3.52
-H(0)          1.226e-39
-   H2              6.128e-40   6.130e-40   -39.213   -39.213     0.000     28.58
-O(0)          1.936e-14
-   O2              9.678e-15   9.679e-15   -14.014   -14.014     0.000     30.33
+H(0)          1.083e-39
+   H2              5.416e-40   5.417e-40   -39.266   -39.266     0.000     28.58
+O(0)          2.478e-14
+   O2              1.239e-14   1.239e-14   -13.907   -13.907     0.000     30.33
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,  47 atm)
 
-  CH4(g)         -116.90   -119.73   -2.83  CH4
+  CH4(g)         -117.11   -119.94   -2.83  CH4
   CO2(g)            1.55      0.05   -1.50  CO2	 Pressure  47.0 atm, phi 0.753
-  H2(g)           -36.09    -39.21   -3.12  H2
+  H2(g)           -36.14    -39.27   -3.12  H2
   H2O(g)           -1.50     -0.01    1.49  H2O	 Pressure   0.1 atm, phi 0.580
-  O2(g)           -11.10    -14.01   -2.92  O2
+  O2(g)           -10.99    -13.91   -2.92  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -620,17 +621,17 @@ H2O(g)            -1.20   6.307e-02  0.507   3.300e-03   4.278e-03   9.775e-04
 ----------------------------Description of solution----------------------------
 
                                        pH  =   3.122      Charge balance
-                                       pe  =  14.890      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  25°C)  = 228
-                          Density (g/cm³)  =   1.01134
+                                       pe  =  14.847      Adjusted to redox equilibrium
+      Specific Conductance (uS/cm,  25oC)  = 278
+                          Density (g/cm3)  =   1.01134
                                Volume (L)  =   1.04476
-                        Viscosity (mPa s)  =   0.97819
+                        Viscosity (mPa s)  =   0.88965
                         Activity of water  =   0.979
                  Ionic strength (mol/kgw)  =   7.783e-04
                        Mass of water (kg)  =   9.999e-01
                  Total alkalinity (eq/kg)  =   1.216e-09
                        Total CO2 (mol/kg)  =   1.288e+00
-                         Temperature (°C)  =  25.00
+                         Temperature (oC)  =  25.00
                            Pressure (atm)  = 54.79
                   Electrical balance (eq)  =  -1.216e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
@@ -641,32 +642,32 @@ H2O(g)            -1.20   6.307e-02  0.507   3.300e-03   4.278e-03   9.775e-04
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
 
    H+              7.783e-04   7.552e-04    -3.109    -3.122    -0.013      0.00
    OH-             1.421e-11   1.376e-11   -10.848   -10.861    -0.014     -3.91
    H2O             5.551e+01   9.786e-01     1.744    -0.009     0.000     18.03
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -119.630  -119.630     0.000     35.53
+   CH4             0.000e+00   0.000e+00  -119.289  -119.289     0.000     35.53
 C(4)          1.288e+00
    CO2             1.232e+00   1.232e+00     0.090     0.091     0.000     34.41
    (CO2)2          2.784e-02   2.785e-02    -1.555    -1.555     0.000     68.82
    HCO3-           7.783e-04   7.545e-04    -3.109    -3.122    -0.014     24.76
    CO3-2           5.646e-11   4.985e-11   -10.248   -10.302    -0.054     -3.44
-H(0)          1.260e-39
-   H2              6.298e-40   6.299e-40   -39.201   -39.201     0.000     28.58
-O(0)          1.797e-14
-   O2              8.983e-15   8.984e-15   -14.047   -14.047     0.000     30.32
+H(0)          1.533e-39
+   H2              7.663e-40   7.664e-40   -39.116   -39.116     0.000     28.58
+O(0)          1.214e-14
+   O2              6.068e-15   6.069e-15   -14.217   -14.217     0.000     30.32
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,  55 atm)
 
-  CH4(g)         -116.79   -119.63   -2.84  CH4
+  CH4(g)         -116.45   -119.29   -2.84  CH4
   CO2(g)            1.59      0.09   -1.50  CO2	 Pressure  54.7 atm, phi 0.713
-  H2(g)           -36.07    -39.20   -3.13  H2
+  H2(g)           -35.99    -39.12   -3.13  H2
   H2O(g)           -1.50     -0.01    1.49  H2O	 Pressure   0.1 atm, phi 0.507
-  O2(g)           -11.13    -14.05   -2.92  O2
+  O2(g)           -11.30    -14.22   -2.92  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -714,17 +715,17 @@ H2O(g)            -1.15   7.157e-02  0.448   4.278e-03   5.528e-03   1.251e-03
 ----------------------------Description of solution----------------------------
 
                                        pH  =   3.111      Charge balance
-                                       pe  =  14.943      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  25°C)  = 231
-                          Density (g/cm³)  =   1.01215
+                                       pe  =  14.888      Adjusted to redox equilibrium
+      Specific Conductance (uS/cm,  25oC)  = 284
+                          Density (g/cm3)  =   1.01215
                                Volume (L)  =   1.04668
-                        Viscosity (mPa s)  =   0.98243
+                        Viscosity (mPa s)  =   0.88959
                         Activity of water  =   0.978
                  Ionic strength (mol/kgw)  =   7.989e-04
                        Mass of water (kg)  =   9.999e-01
                  Total alkalinity (eq/kg)  =   1.216e-09
                        Total CO2 (mol/kg)  =   1.352e+00
-                         Temperature (°C)  =  25.00
+                         Temperature (oC)  =  25.00
                            Pressure (atm)  = 60.25
                   Electrical balance (eq)  =  -1.216e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
@@ -735,32 +736,32 @@ H2O(g)            -1.15   7.157e-02  0.448   4.278e-03   5.528e-03   1.251e-03
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
 
    H+              7.989e-04   7.748e-04    -3.098    -3.111    -0.013      0.00
    OH-             1.390e-11   1.347e-11   -10.857   -10.871    -0.014     -3.89
    H2O             5.551e+01   9.775e-01     1.744    -0.010     0.000     18.02
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -119.948  -119.948     0.000     35.54
+   CH4             0.000e+00   0.000e+00  -119.509  -119.509     0.000     35.54
 C(4)          1.352e+00
    CO2             1.290e+00   1.290e+00     0.111     0.111     0.000     34.40
    (CO2)2          3.055e-02   3.055e-02    -1.515    -1.515     0.000     68.81
    HCO3-           7.989e-04   7.741e-04    -3.098    -3.111    -0.014     24.77
    CO3-2           5.690e-11   5.016e-11   -10.245   -10.300    -0.055     -3.39
-H(0)          1.032e-39
-   H2              5.158e-40   5.159e-40   -39.288   -39.287     0.000     28.58
-O(0)          2.643e-14
-   O2              1.321e-14   1.322e-14   -13.879   -13.879     0.000     30.31
+H(0)          1.328e-39
+   H2              6.640e-40   6.641e-40   -39.178   -39.178     0.000     28.58
+O(0)          1.595e-14
+   O2              7.973e-15   7.975e-15   -14.098   -14.098     0.000     30.31
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,  60 atm)
 
-  CH4(g)         -117.11   -119.95   -2.84  CH4
+  CH4(g)         -116.67   -119.51   -2.84  CH4
   CO2(g)            1.62      0.11   -1.50  CO2	 Pressure  60.2 atm, phi 0.685
-  H2(g)           -36.16    -39.29   -3.13  H2
+  H2(g)           -36.05    -39.18   -3.13  H2
   H2O(g)           -1.49     -0.01    1.48  H2O	 Pressure   0.1 atm, phi 0.448
-  O2(g)           -10.95    -13.88   -2.92  O2
+  O2(g)           -11.17    -14.10   -2.92  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -808,17 +809,17 @@ H2O(g)            -1.10   8.014e-02  0.401   5.528e-03   7.089e-03   1.561e-03
 ----------------------------Description of solution----------------------------
 
                                        pH  =   3.105      Charge balance
-                                       pe  =  14.977      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  25°C)  = 233
-                          Density (g/cm³)  =   1.01257
+                                       pe  =  14.924      Adjusted to redox equilibrium
+      Specific Conductance (uS/cm,  25oC)  = 287
+                          Density (g/cm3)  =   1.01257
                                Volume (L)  =   1.04759
-                        Viscosity (mPa s)  =   0.98452
+                        Viscosity (mPa s)  =   0.88955
                         Activity of water  =   0.977
                  Ionic strength (mol/kgw)  =   8.092e-04
                        Mass of water (kg)  =   9.999e-01
                  Total alkalinity (eq/kg)  =   1.216e-09
                        Total CO2 (mol/kg)  =   1.384e+00
-                         Temperature (°C)  =  25.00
+                         Temperature (oC)  =  25.00
                            Pressure (atm)  = 63.57
                   Electrical balance (eq)  =  -1.216e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
@@ -829,32 +830,32 @@ H2O(g)            -1.10   8.014e-02  0.401   5.528e-03   7.089e-03   1.561e-03
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
 
    H+              8.092e-04   7.847e-04    -3.092    -3.105    -0.013      0.00
    OH-             1.376e-11   1.333e-11   -10.861   -10.875    -0.014     -3.88
    H2O             5.551e+01   9.770e-01     1.744    -0.010     0.000     18.02
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -120.171  -120.171     0.000     35.54
+   CH4             0.000e+00   0.000e+00  -119.743  -119.742     0.000     35.54
 C(4)          1.384e+00
    CO2             1.319e+00   1.319e+00     0.120     0.120     0.000     34.40
    (CO2)2          3.193e-02   3.194e-02    -1.496    -1.496     0.000     68.81
    HCO3-           8.092e-04   7.839e-04    -3.092    -3.106    -0.014     24.78
    CO3-2           5.716e-11   5.035e-11   -10.243   -10.298    -0.055     -3.36
-H(0)          8.998e-40
-   H2              4.499e-40   4.500e-40   -39.347   -39.347     0.000     28.58
-O(0)          3.445e-14
-   O2              1.723e-14   1.723e-14   -13.764   -13.764     0.000     30.31
+H(0)          1.151e-39
+   H2              5.757e-40   5.758e-40   -39.240   -39.240     0.000     28.58
+O(0)          2.104e-14
+   O2              1.052e-14   1.052e-14   -13.978   -13.978     0.000     30.31
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,  64 atm)
 
-  CH4(g)         -117.33   -120.17   -2.84  CH4
+  CH4(g)         -116.90   -119.74   -2.84  CH4
   CO2(g)            1.63      0.12   -1.51  CO2	 Pressure  63.5 atm, phi 0.667
-  H2(g)           -36.21    -39.35   -3.13  H2
+  H2(g)           -36.11    -39.24   -3.13  H2
   H2O(g)           -1.49     -0.01    1.48  H2O	 Pressure   0.1 atm, phi 0.401
-  O2(g)           -10.84    -13.76   -2.93  O2
+  O2(g)           -11.05    -13.98   -2.93  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -902,17 +903,17 @@ H2O(g)            -1.05   8.845e-02  0.364   7.089e-03   8.995e-03   1.905e-03
 ----------------------------Description of solution----------------------------
 
                                        pH  =   3.103      Charge balance
-                                       pe  =  14.980      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  25°C)  = 233
-                          Density (g/cm³)  =   1.01273
+                                       pe  =  14.798      Adjusted to redox equilibrium
+      Specific Conductance (uS/cm,  25oC)  = 289
+                          Density (g/cm3)  =   1.01273
                                Volume (L)  =   1.04788
-                        Viscosity (mPa s)  =   0.98529
+                        Viscosity (mPa s)  =   0.88954
                         Activity of water  =   0.977
                  Ionic strength (mol/kgw)  =   8.131e-04
                        Mass of water (kg)  =   9.998e-01
                  Total alkalinity (eq/kg)  =   1.216e-09
                        Total CO2 (mol/kg)  =   1.395e+00
-                         Temperature (°C)  =  25.00
+                         Temperature (oC)  =  25.00
                            Pressure (atm)  = 65.04
                   Electrical balance (eq)  =  -1.216e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
@@ -923,32 +924,32 @@ H2O(g)            -1.05   8.845e-02  0.364   7.089e-03   8.995e-03   1.905e-03
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
 
    H+              8.131e-04   7.884e-04    -3.090    -3.103    -0.013      0.00
    OH-             1.372e-11   1.328e-11   -10.863   -10.877    -0.014     -3.87
    H2O             5.551e+01   9.768e-01     1.744    -0.010     0.000     18.02
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -120.173  -120.173     0.000     35.54
+   CH4             0.000e+00   0.000e+00  -118.718  -118.718     0.000     35.54
 C(4)          1.395e+00
    CO2             1.329e+00   1.330e+00     0.124     0.124     0.000     34.40
    (CO2)2          3.244e-02   3.245e-02    -1.489    -1.489     0.000     68.81
    HCO3-           8.131e-04   7.876e-04    -3.090    -3.104    -0.014     24.79
    CO3-2           5.727e-11   5.043e-11   -10.242   -10.297    -0.055     -3.35
-H(0)          8.956e-40
-   H2              4.478e-40   4.479e-40   -39.349   -39.349     0.000     28.58
-O(0)          3.466e-14
-   O2              1.733e-14   1.733e-14   -13.761   -13.761     0.000     30.31
+H(0)          2.069e-39
+   H2              1.035e-39   1.035e-39   -38.985   -38.985     0.000     28.58
+O(0)          6.492e-15
+   O2              3.246e-15   3.246e-15   -14.489   -14.489     0.000     30.31
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,  65 atm)
 
-  CH4(g)         -117.33   -120.17   -2.84  CH4
+  CH4(g)         -115.88   -118.72   -2.84  CH4
   CO2(g)            1.63      0.12   -1.51  CO2	 Pressure  65.0 atm, phi 0.658
-  H2(g)           -36.22    -39.35   -3.13  H2
+  H2(g)           -35.85    -38.99   -3.13  H2
   H2O(g)           -1.49     -0.01    1.48  H2O	 Pressure   0.1 atm, phi 0.364
-  O2(g)           -10.83    -13.76   -2.93  O2
+  O2(g)           -11.56    -14.49   -2.93  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -996,53 +997,53 @@ H2O(g)            -1.02   9.646e-02  0.334   8.995e-03   1.127e-02   2.272e-03
 ----------------------------Description of solution----------------------------
 
                                        pH  =   3.103      Charge balance
-                                       pe  =  14.928      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  25°C)  = 233
-                          Density (g/cm³)  =   1.01275
+                                       pe  =   2.388      Adjusted to redox equilibrium
+      Specific Conductance (uS/cm,  25oC)  = 289
+                          Density (g/cm3)  =   1.01275
                                Volume (L)  =   1.04787
-                        Viscosity (mPa s)  =   0.98535
+                        Viscosity (mPa s)  =   0.88954
                         Activity of water  =   0.977
                  Ionic strength (mol/kgw)  =   8.134e-04
                        Mass of water (kg)  =   9.998e-01
                  Total alkalinity (eq/kg)  =   1.216e-09
                        Total CO2 (mol/kg)  =   1.396e+00
-                         Temperature (°C)  =  25.00
+                         Temperature (oC)  =  25.00
                            Pressure (atm)  = 65.20
                   Electrical balance (eq)  =  -1.216e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  44
+                               Iterations  =  64
                                   Total H  = 1.109899e+02
                                   Total O  = 5.828669e+01
 
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
 
    H+              8.134e-04   7.888e-04    -3.090    -3.103    -0.013      0.00
    OH-             1.371e-11   1.328e-11   -10.863   -10.877    -0.014     -3.87
    H2O             5.551e+01   9.768e-01     1.744    -0.010     0.000     18.02
-C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -119.759  -119.759     0.000     35.54
+C(-4)         3.632e-20
+   CH4             3.632e-20   3.632e-20   -19.440   -19.440     0.000     35.54
 C(4)          1.396e+00
    CO2             1.330e+00   1.331e+00     0.124     0.124     0.000     34.40
    (CO2)2          3.249e-02   3.250e-02    -1.488    -1.488     0.000     68.81
    HCO3-           8.134e-04   7.880e-04    -3.090    -3.103    -0.014     24.79
    CO3-2           5.728e-11   5.044e-11   -10.242   -10.297    -0.055     -3.34
-H(0)          1.136e-39
-   H2              5.681e-40   5.682e-40   -39.246   -39.245     0.000     28.58
-O(0)          2.152e-14
-   O2              1.076e-14   1.076e-14   -13.968   -13.968     0.000     30.31
+H(0)          1.366e-14
+   H2              6.828e-15   6.830e-15   -14.166   -14.166     0.000     28.58
+O(0)          0.000e+00
+   O2              0.000e+00   0.000e+00   -64.128   -64.128     0.000     30.31
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,  65 atm)
 
-  CH4(g)         -116.92   -119.76   -2.84  CH4
+  CH4(g)          -16.60    -19.44   -2.84  CH4
   CO2(g)            1.63      0.12   -1.51  CO2	 Pressure  65.1 atm, phi 0.657
-  H2(g)           -36.11    -39.25   -3.13  H2
+  H2(g)           -11.03    -14.17   -3.13  H2
   H2O(g)           -1.49     -0.01    1.48  H2O	 Pressure   0.1 atm, phi 0.334
-  O2(g)           -11.04    -13.97   -2.93  O2
+  O2(g)           -61.20    -64.13   -2.93  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -1090,17 +1091,17 @@ H2O(g)            -0.98   1.051e-01  0.306   1.127e-02   1.389e-02   2.628e-03
 ----------------------------Description of solution----------------------------
 
                                        pH  =   3.103      Charge balance
-                                       pe  =  14.901      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  25°C)  = 233
-                          Density (g/cm³)  =   1.01275
+                                       pe  =   2.213      Adjusted to redox equilibrium
+      Specific Conductance (uS/cm,  25oC)  = 289
+                          Density (g/cm3)  =   1.01275
                                Volume (L)  =   1.04780
-                        Viscosity (mPa s)  =   0.98532
+                        Viscosity (mPa s)  =   0.88954
                         Activity of water  =   0.977
                  Ionic strength (mol/kgw)  =   8.133e-04
                        Mass of water (kg)  =   9.997e-01
                  Total alkalinity (eq/kg)  =   1.216e-09
                        Total CO2 (mol/kg)  =   1.396e+00
-                         Temperature (°C)  =  25.00
+                         Temperature (oC)  =  25.00
                            Pressure (atm)  = 65.19
                   Electrical balance (eq)  =  -1.216e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
@@ -1111,32 +1112,32 @@ H2O(g)            -0.98   1.051e-01  0.306   1.127e-02   1.389e-02   2.628e-03
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
 
    H+              8.133e-04   7.886e-04    -3.090    -3.103    -0.013      0.00
    OH-             1.371e-11   1.328e-11   -10.863   -10.877    -0.014     -3.87
    H2O             5.551e+01   9.768e-01     1.744    -0.010     0.000     18.02
-C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -119.538  -119.538     0.000     35.54
+C(-4)         9.177e-19
+   CH4             9.177e-19   9.179e-19   -18.037   -18.037     0.000     35.54
 C(4)          1.396e+00
    CO2             1.330e+00   1.330e+00     0.124     0.124     0.000     34.40
    (CO2)2          3.246e-02   3.247e-02    -1.489    -1.489     0.000     68.81
    HCO3-           8.133e-04   7.878e-04    -3.090    -3.104    -0.014     24.79
    CO3-2           5.728e-11   5.044e-11   -10.242   -10.297    -0.055     -3.34
-H(0)          1.291e-39
-   H2              6.453e-40   6.454e-40   -39.190   -39.190     0.000     28.58
-O(0)          1.668e-14
-   O2              8.341e-15   8.343e-15   -14.079   -14.079     0.000     30.31
+H(0)          3.062e-14
+   H2              1.531e-14   1.531e-14   -13.815   -13.815     0.000     28.58
+O(0)          0.000e+00
+   O2              0.000e+00   0.000e+00   -64.829   -64.829     0.000     30.31
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,  65 atm)
 
-  CH4(g)         -116.70   -119.54   -2.84  CH4
+  CH4(g)          -15.19    -18.04   -2.84  CH4
   CO2(g)            1.63      0.12   -1.51  CO2	 Pressure  65.1 atm, phi 0.657
-  H2(g)           -36.06    -39.19   -3.13  H2
+  H2(g)           -10.68    -13.81   -3.13  H2
   H2O(g)           -1.49     -0.01    1.48  H2O	 Pressure   0.1 atm, phi 0.306
-  O2(g)           -11.15    -14.08   -2.93  O2
+  O2(g)           -61.90    -64.83   -2.93  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -1184,53 +1185,53 @@ H2O(g)            -0.94   1.145e-01  0.281   1.389e-02   1.691e-02   3.018e-03
 ----------------------------Description of solution----------------------------
 
                                        pH  =   3.103      Charge balance
-                                       pe  =  14.638      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  25°C)  = 233
-                          Density (g/cm³)  =   1.01273
+                                       pe  =   2.090      Adjusted to redox equilibrium
+      Specific Conductance (uS/cm,  25oC)  = 289
+                          Density (g/cm3)  =   1.01273
                                Volume (L)  =   1.04770
-                        Viscosity (mPa s)  =   0.98522
+                        Viscosity (mPa s)  =   0.88954
                         Activity of water  =   0.977
                  Ionic strength (mol/kgw)  =   8.129e-04
                        Mass of water (kg)  =   9.997e-01
                  Total alkalinity (eq/kg)  =   1.216e-09
                        Total CO2 (mol/kg)  =   1.394e+00
-                         Temperature (°C)  =  25.00
+                         Temperature (oC)  =  25.00
                            Pressure (atm)  = 65.17
                   Electrical balance (eq)  =  -1.216e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  47
+                               Iterations  =  46
                                   Total H  = 1.109786e+02
                                   Total O  = 5.827687e+01
 
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
 
    H+              8.129e-04   7.882e-04    -3.090    -3.103    -0.013      0.00
    OH-             1.372e-11   1.328e-11   -10.863   -10.877    -0.014     -3.87
    H2O             5.551e+01   9.768e-01     1.744    -0.010     0.000     18.02
-C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -117.437  -117.437     0.000     35.54
+C(-4)         8.861e-18
+   CH4             8.861e-18   8.863e-18   -17.052   -17.052     0.000     35.54
 C(4)          1.394e+00
    CO2             1.329e+00   1.329e+00     0.123     0.123     0.000     34.40
    (CO2)2          3.240e-02   3.241e-02    -1.489    -1.489     0.000     68.81
    HCO3-           8.129e-04   7.875e-04    -3.090    -3.104    -0.014     24.79
    CO3-2           5.727e-11   5.044e-11   -10.242   -10.297    -0.055     -3.34
-H(0)          4.327e-39
-   H2              2.163e-39   2.164e-39   -38.665   -38.665     0.000     28.58
-O(0)          1.484e-15
-   O2              7.422e-16   7.423e-16   -15.129   -15.129     0.000     30.31
+H(0)          5.400e-14
+   H2              2.700e-14   2.700e-14   -13.569   -13.569     0.000     28.58
+O(0)          0.000e+00
+   O2              0.000e+00   0.000e+00   -65.322   -65.322     0.000     30.31
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,  65 atm)
 
-  CH4(g)         -114.59   -117.44   -2.84  CH4
+  CH4(g)          -14.21    -17.05   -2.84  CH4
   CO2(g)            1.63      0.12   -1.51  CO2	 Pressure  65.1 atm, phi 0.657
-  H2(g)           -35.53    -38.66   -3.13  H2
+  H2(g)           -10.43    -13.57   -3.13  H2
   H2O(g)           -1.49     -0.01    1.48  H2O	 Pressure   0.1 atm, phi 0.281
-  O2(g)           -12.20    -15.13   -2.93  O2
+  O2(g)           -62.39    -65.32   -2.93  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -1278,53 +1279,53 @@ H2O(g)            -0.90   1.248e-01  0.258   1.691e-02   2.036e-02   3.449e-03
 ----------------------------Description of solution----------------------------
 
                                        pH  =   3.104      Charge balance
-                                       pe  =   2.312      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  25°C)  = 233
-                          Density (g/cm³)  =   1.01271
+                                       pe  =   2.210      Adjusted to redox equilibrium
+      Specific Conductance (uS/cm,  25oC)  = 288
+                          Density (g/cm3)  =   1.01271
                                Volume (L)  =   1.04756
-                        Viscosity (mPa s)  =   0.98509
+                        Viscosity (mPa s)  =   0.88954
                         Activity of water  =   0.977
                  Ionic strength (mol/kgw)  =   8.123e-04
                        Mass of water (kg)  =   9.996e-01
                  Total alkalinity (eq/kg)  =   1.217e-09
                        Total CO2 (mol/kg)  =   1.392e+00
-                         Temperature (°C)  =  25.00
+                         Temperature (oC)  =  25.00
                            Pressure (atm)  = 65.15
                   Electrical balance (eq)  =  -1.216e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  58
+                               Iterations  =  46
                                   Total H  = 1.109717e+02
                                   Total O  = 5.826914e+01
 
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
 
    H+              8.123e-04   7.877e-04    -3.090    -3.104    -0.013      0.00
    OH-             1.373e-11   1.329e-11   -10.862   -10.876    -0.014     -3.87
    H2O             5.551e+01   9.769e-01     1.744    -0.010     0.000     18.02
-C(-4)         1.454e-19
-   CH4             1.454e-19   1.455e-19   -18.837   -18.837     0.000     35.54
+C(-4)         9.541e-19
+   CH4             9.541e-19   9.543e-19   -18.020   -18.020     0.000     35.54
 C(4)          1.392e+00
    CO2             1.327e+00   1.327e+00     0.123     0.123     0.000     34.40
    (CO2)2          3.231e-02   3.232e-02    -1.491    -1.491     0.000     68.81
    HCO3-           8.123e-04   7.869e-04    -3.090    -3.104    -0.014     24.79
    CO3-2           5.727e-11   5.044e-11   -10.242   -10.297    -0.055     -3.34
-H(0)          1.933e-14
-   H2              9.667e-15   9.669e-15   -14.015   -14.015     0.000     28.58
+H(0)          3.094e-14
+   H2              1.547e-14   1.547e-14   -13.810   -13.810     0.000     28.58
 O(0)          0.000e+00
-   O2              0.000e+00   0.000e+00   -64.430   -64.430     0.000     30.31
+   O2              0.000e+00   0.000e+00   -64.838   -64.838     0.000     30.31
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,  65 atm)
 
-  CH4(g)          -15.99    -18.84   -2.84  CH4
+  CH4(g)          -15.18    -18.02   -2.84  CH4
   CO2(g)            1.63      0.12   -1.51  CO2	 Pressure  65.0 atm, phi 0.656
-  H2(g)           -10.88    -14.01   -3.13  H2
+  H2(g)           -10.68    -13.81   -3.13  H2
   H2O(g)           -1.49     -0.01    1.48  H2O	 Pressure   0.1 atm, phi 0.258
-  O2(g)           -61.50    -64.43   -2.93  O2
+  O2(g)           -61.91    -64.84   -2.93  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -1372,53 +1373,53 @@ H2O(g)            -0.87   1.359e-01  0.237   2.036e-02   2.428e-02   3.919e-03
 ----------------------------Description of solution----------------------------
 
                                        pH  =   3.104      Charge balance
-                                       pe  =  14.806      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  25°C)  = 233
-                          Density (g/cm³)  =   1.01269
+                                       pe  =   2.153      Adjusted to redox equilibrium
+      Specific Conductance (uS/cm,  25oC)  = 288
+                          Density (g/cm3)  =   1.01269
                                Volume (L)  =   1.04741
-                        Viscosity (mPa s)  =   0.98492
+                        Viscosity (mPa s)  =   0.88954
                         Activity of water  =   0.977
                  Ionic strength (mol/kgw)  =   8.116e-04
                        Mass of water (kg)  =   9.995e-01
                  Total alkalinity (eq/kg)  =   1.217e-09
                        Total CO2 (mol/kg)  =   1.390e+00
-                         Temperature (°C)  =  25.00
+                         Temperature (oC)  =  25.00
                            Pressure (atm)  = 65.14
                   Electrical balance (eq)  =  -1.216e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  60
+                               Iterations  =  45
                                   Total H  = 1.109639e+02
                                   Total O  = 5.826024e+01
 
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
 
    H+              8.116e-04   7.870e-04    -3.091    -3.104    -0.013      0.00
    OH-             1.374e-11   1.331e-11   -10.862   -10.876    -0.014     -3.87
    H2O             5.551e+01   9.769e-01     1.744    -0.010     0.000     18.02
-C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -118.793  -118.793     0.000     35.54
+C(-4)         2.731e-18
+   CH4             2.731e-18   2.731e-18   -17.564   -17.564     0.000     35.54
 C(4)          1.390e+00
    CO2             1.325e+00   1.325e+00     0.122     0.122     0.000     34.40
    (CO2)2          3.221e-02   3.221e-02    -1.492    -1.492     0.000     68.81
    HCO3-           8.116e-04   7.863e-04    -3.091    -3.104    -0.014     24.79
    CO3-2           5.727e-11   5.044e-11   -10.242   -10.297    -0.055     -3.34
-H(0)          1.984e-39
-   H2              9.922e-40   9.923e-40   -39.003   -39.003     0.000     28.58
-O(0)          7.060e-15
-   O2              3.530e-15   3.531e-15   -14.452   -14.452     0.000     30.31
+H(0)          4.026e-14
+   H2              2.013e-14   2.014e-14   -13.696   -13.696     0.000     28.58
+O(0)          0.000e+00
+   O2              0.000e+00   0.000e+00   -65.067   -65.067     0.000     30.31
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,  65 atm)
 
-  CH4(g)         -115.95   -118.79   -2.84  CH4
+  CH4(g)          -14.72    -17.56   -2.84  CH4
   CO2(g)            1.63      0.12   -1.51  CO2	 Pressure  65.0 atm, phi 0.655
-  H2(g)           -35.87    -39.00   -3.13  H2
+  H2(g)           -10.56    -13.70   -3.13  H2
   H2O(g)           -1.49     -0.01    1.48  H2O	 Pressure   0.1 atm, phi 0.237
-  O2(g)           -11.53    -14.45   -2.93  O2
+  O2(g)           -62.14    -65.07   -2.93  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -1466,17 +1467,17 @@ H2O(g)            -0.83   1.479e-01  0.218   2.428e-02   2.871e-02   4.427e-03
 ----------------------------Description of solution----------------------------
 
                                        pH  =   3.104      Charge balance
-                                       pe  =  14.718      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  25°C)  = 233
-                          Density (g/cm³)  =   1.01267
+                                       pe  =   2.096      Adjusted to redox equilibrium
+      Specific Conductance (uS/cm,  25oC)  = 288
+                          Density (g/cm3)  =   1.01267
                                Volume (L)  =   1.04724
-                        Viscosity (mPa s)  =   0.98477
+                        Viscosity (mPa s)  =   0.88954
                         Activity of water  =   0.977
                  Ionic strength (mol/kgw)  =   8.110e-04
                        Mass of water (kg)  =   9.995e-01
                  Total alkalinity (eq/kg)  =   1.217e-09
                        Total CO2 (mol/kg)  =   1.387e+00
-                         Temperature (°C)  =  25.00
+                         Temperature (oC)  =  25.00
                            Pressure (atm)  = 65.12
                   Electrical balance (eq)  =  -1.216e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
@@ -1487,32 +1488,32 @@ H2O(g)            -0.83   1.479e-01  0.218   2.428e-02   2.871e-02   4.427e-03
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
 
    H+              8.110e-04   7.864e-04    -3.091    -3.104    -0.013      0.00
    OH-             1.375e-11   1.332e-11   -10.862   -10.876    -0.014     -3.87
    H2O             5.551e+01   9.769e-01     1.744    -0.010     0.000     18.02
-C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -118.092  -118.092     0.000     35.54
+C(-4)         7.689e-18
+   CH4             7.689e-18   7.690e-18   -17.114   -17.114     0.000     35.54
 C(4)          1.387e+00
    CO2             1.322e+00   1.323e+00     0.121     0.121     0.000     34.40
    (CO2)2          3.210e-02   3.211e-02    -1.493    -1.493     0.000     68.81
    HCO3-           8.110e-04   7.856e-04    -3.091    -3.105    -0.014     24.79
    CO3-2           5.726e-11   5.044e-11   -10.242   -10.297    -0.055     -3.34
-H(0)          2.972e-39
-   H2              1.486e-39   1.486e-39   -38.828   -38.828     0.000     28.58
-O(0)          3.147e-15
-   O2              1.573e-15   1.574e-15   -14.803   -14.803     0.000     30.31
+H(0)          5.218e-14
+   H2              2.609e-14   2.609e-14   -13.584   -13.583     0.000     28.58
+O(0)          0.000e+00
+   O2              0.000e+00   0.000e+00   -65.292   -65.292     0.000     30.31
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,  65 atm)
 
-  CH4(g)         -115.25   -118.09   -2.84  CH4
+  CH4(g)          -14.27    -17.11   -2.84  CH4
   CO2(g)            1.63      0.12   -1.51  CO2	 Pressure  65.0 atm, phi 0.655
-  H2(g)           -35.69    -38.83   -3.13  H2
+  H2(g)           -10.45    -13.58   -3.13  H2
   H2O(g)           -1.49     -0.01    1.48  H2O	 Pressure   0.1 atm, phi 0.218
-  O2(g)           -11.88    -14.80   -2.93  O2
+  O2(g)           -62.37    -65.29   -2.93  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -1560,17 +1561,17 @@ H2O(g)            -0.79   1.606e-01  0.200   2.871e-02   3.368e-02   4.970e-03
 ----------------------------Description of solution----------------------------
 
                                        pH  =   3.105      Charge balance
-                                       pe  =  14.909      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  25°C)  = 233
-                          Density (g/cm³)  =   1.01265
+                                       pe  =   2.293      Adjusted to redox equilibrium
+      Specific Conductance (uS/cm,  25oC)  = 288
+                          Density (g/cm3)  =   1.01265
                                Volume (L)  =   1.04709
-                        Viscosity (mPa s)  =   0.98465
+                        Viscosity (mPa s)  =   0.88954
                         Activity of water  =   0.977
                  Ionic strength (mol/kgw)  =   8.105e-04
                        Mass of water (kg)  =   9.994e-01
                  Total alkalinity (eq/kg)  =   1.217e-09
                        Total CO2 (mol/kg)  =   1.386e+00
-                         Temperature (°C)  =  25.00
+                         Temperature (oC)  =  25.00
                            Pressure (atm)  = 65.10
                   Electrical balance (eq)  =  -1.216e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
@@ -1581,32 +1582,32 @@ H2O(g)            -0.79   1.606e-01  0.200   2.871e-02   3.368e-02   4.970e-03
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
 
    H+              8.105e-04   7.859e-04    -3.091    -3.105    -0.013      0.00
    OH-             1.376e-11   1.332e-11   -10.861   -10.875    -0.014     -3.87
    H2O             5.551e+01   9.770e-01     1.744    -0.010     0.000     18.02
-C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -119.621  -119.621     0.000     35.54
+C(-4)         2.034e-19
+   CH4             2.034e-19   2.034e-19   -18.692   -18.692     0.000     35.54
 C(4)          1.386e+00
    CO2             1.321e+00   1.321e+00     0.121     0.121     0.000     34.40
    (CO2)2          3.202e-02   3.203e-02    -1.495    -1.494     0.000     68.81
    HCO3-           8.105e-04   7.852e-04    -3.091    -3.105    -0.014     24.79
    CO3-2           5.726e-11   5.043e-11   -10.242   -10.297    -0.055     -3.35
-H(0)          1.233e-39
-   H2              6.164e-40   6.165e-40   -39.210   -39.210     0.000     28.58
-O(0)          1.829e-14
-   O2              9.147e-15   9.149e-15   -14.039   -14.039     0.000     30.31
+H(0)          2.105e-14
+   H2              1.053e-14   1.053e-14   -13.978   -13.978     0.000     28.58
+O(0)          0.000e+00
+   O2              0.000e+00   0.000e+00   -64.503   -64.503     0.000     30.31
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,  65 atm)
 
-  CH4(g)         -116.78   -119.62   -2.84  CH4
+  CH4(g)          -15.85    -18.69   -2.84  CH4
   CO2(g)            1.63      0.12   -1.51  CO2	 Pressure  64.9 atm, phi 0.654
-  H2(g)           -36.08    -39.21   -3.13  H2
+  H2(g)           -10.84    -13.98   -3.13  H2
   H2O(g)           -1.49     -0.01    1.48  H2O	 Pressure   0.2 atm, phi 0.200
-  O2(g)           -11.11    -14.04   -2.93  O2
+  O2(g)           -61.58    -64.50   -2.93  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -1654,17 +1655,17 @@ H2O(g)            -0.76   1.742e-01  0.185   3.368e-02   3.922e-02   5.546e-03
 ----------------------------Description of solution----------------------------
 
                                        pH  =   3.105      Charge balance
-                                       pe  =  14.952      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  25°C)  = 233
-                          Density (g/cm³)  =   1.01265
+                                       pe  =   2.566      Adjusted to redox equilibrium
+      Specific Conductance (uS/cm,  25oC)  = 288
+                          Density (g/cm3)  =   1.01265
                                Volume (L)  =   1.04696
-                        Viscosity (mPa s)  =   0.98459
+                        Viscosity (mPa s)  =   0.88954
                         Activity of water  =   0.977
                  Ionic strength (mol/kgw)  =   8.102e-04
                        Mass of water (kg)  =   9.993e-01
                  Total alkalinity (eq/kg)  =   1.217e-09
                        Total CO2 (mol/kg)  =   1.385e+00
-                         Temperature (°C)  =  25.00
+                         Temperature (oC)  =  25.00
                            Pressure (atm)  = 65.07
                   Electrical balance (eq)  =  -1.216e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
@@ -1675,32 +1676,32 @@ H2O(g)            -0.76   1.742e-01  0.185   3.368e-02   3.922e-02   5.546e-03
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
 
    H+              8.102e-04   7.857e-04    -3.091    -3.105    -0.013      0.00
    OH-             1.377e-11   1.333e-11   -10.861   -10.875    -0.014     -3.87
    H2O             5.551e+01   9.770e-01     1.744    -0.010     0.000     18.02
-C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -119.965  -119.965     0.000     35.54
+C(-4)         1.337e-21
+   CH4             1.337e-21   1.338e-21   -20.874   -20.874     0.000     35.54
 C(4)          1.385e+00
    CO2             1.320e+00   1.320e+00     0.121     0.121     0.000     34.40
    (CO2)2          3.198e-02   3.199e-02    -1.495    -1.495     0.000     68.81
    HCO3-           8.102e-04   7.849e-04    -3.091    -3.105    -0.014     24.79
    CO3-2           5.726e-11   5.043e-11   -10.242   -10.297    -0.055     -3.35
-H(0)          1.012e-39
-   H2              5.058e-40   5.059e-40   -39.296   -39.296     0.000     28.58
-O(0)          2.717e-14
-   O2              1.359e-14   1.359e-14   -13.867   -13.867     0.000     30.31
+H(0)          5.995e-15
+   H2              2.998e-15   2.998e-15   -14.523   -14.523     0.000     28.58
+O(0)          0.000e+00
+   O2              0.000e+00   0.000e+00   -63.413   -63.412     0.000     30.31
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,  65 atm)
 
-  CH4(g)         -117.12   -119.96   -2.84  CH4
+  CH4(g)          -18.03    -20.87   -2.84  CH4
   CO2(g)            1.63      0.12   -1.51  CO2	 Pressure  64.9 atm, phi 0.654
-  H2(g)           -36.16    -39.30   -3.13  H2
+  H2(g)           -11.39    -14.52   -3.13  H2
   H2O(g)           -1.49     -0.01    1.48  H2O	 Pressure   0.2 atm, phi 0.185
-  O2(g)           -10.94    -13.87   -2.93  O2
+  O2(g)           -60.49    -63.41   -2.93  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -1748,53 +1749,53 @@ H2O(g)            -0.69   2.026e-01  0.159   3.922e-02   4.502e-02   5.801e-03
 ----------------------------Description of solution----------------------------
 
                                        pH  =   3.102      Charge balance
-                                       pe  =  14.961      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  25°C)  = 234
-                          Density (g/cm³)  =   1.01297
+                                       pe  =   2.863      Adjusted to redox equilibrium
+      Specific Conductance (uS/cm,  25oC)  = 290
+                          Density (g/cm3)  =   1.01297
                                Volume (L)  =   1.04694
-                        Viscosity (mPa s)  =   0.98520
+                        Viscosity (mPa s)  =   0.88947
                         Activity of water  =   0.977
                  Ionic strength (mol/kgw)  =   8.154e-04
                        Mass of water (kg)  =   9.992e-01
                  Total alkalinity (eq/kg)  =   1.217e-09
                        Total CO2 (mol/kg)  =   1.395e+00
-                         Temperature (°C)  =  25.00
+                         Temperature (oC)  =  25.00
                            Pressure (atm)  = 70.42
                   Electrical balance (eq)  =  -1.216e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  38
+                               Iterations  =  46
                                   Total H  = 1.109224e+02
                                   Total O  = 5.824824e+01
 
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
 
    H+              8.154e-04   7.907e-04    -3.089    -3.102    -0.013      0.00
    OH-             1.374e-11   1.331e-11   -10.862   -10.876    -0.014     -3.86
    H2O             5.551e+01   9.768e-01     1.744    -0.010     0.000     18.01
-C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -120.015  -120.014     0.000     35.55
+C(-4)         5.910e-24
+   CH4             5.910e-24   5.911e-24   -23.228   -23.228     0.000     35.55
 C(4)          1.395e+00
    CO2             1.329e+00   1.329e+00     0.124     0.124     0.000     34.40
    (CO2)2          3.242e-02   3.243e-02    -1.489    -1.489     0.000     68.80
    HCO3-           8.154e-04   7.899e-04    -3.089    -3.102    -0.014     24.81
    CO3-2           5.762e-11   5.074e-11   -10.239   -10.295    -0.055     -3.30
-H(0)          9.773e-40
-   H2              4.886e-40   4.887e-40   -39.311   -39.311     0.000     28.57
-O(0)          2.878e-14
-   O2              1.439e-14   1.439e-14   -13.842   -13.842     0.000     30.30
+H(0)          1.537e-15
+   H2              7.683e-16   7.684e-16   -15.114   -15.114     0.000     28.57
+O(0)          0.000e+00
+   O2              0.000e+00   0.000e+00   -62.235   -62.235     0.000     30.30
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,  70 atm)
 
-  CH4(g)         -117.17   -120.01   -2.85  CH4
+  CH4(g)          -20.38    -23.23   -2.85  CH4
   CO2(g)            1.63      0.12   -1.51  CO2	 Pressure  70.2 atm, phi 0.613
-  H2(g)           -36.17    -39.31   -3.14  H2
+  H2(g)           -11.98    -15.11   -3.14  H2
   H2O(g)           -1.49     -0.01    1.48  H2O	 Pressure   0.2 atm, phi 0.159
-  O2(g)           -10.91    -13.84   -2.93  O2
+  O2(g)           -59.31    -62.23   -2.93  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -1842,53 +1843,53 @@ H2O(g)            -0.61   2.464e-01  0.132   4.502e-02   5.114e-02   6.118e-03
 ----------------------------Description of solution----------------------------
 
                                        pH  =   3.097      Charge balance
-                                       pe  =  14.914      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  25°C)  = 236
-                          Density (g/cm³)  =   1.01354
+                                       pe  =   1.972      Adjusted to redox equilibrium
+      Specific Conductance (uS/cm,  25oC)  = 293
+                          Density (g/cm3)  =   1.01354
                                Volume (L)  =   1.04694
-                        Viscosity (mPa s)  =   0.98618
+                        Viscosity (mPa s)  =   0.88936
                         Activity of water  =   0.977
                  Ionic strength (mol/kgw)  =   8.244e-04
                        Mass of water (kg)  =   9.991e-01
                  Total alkalinity (eq/kg)  =   1.217e-09
                        Total CO2 (mol/kg)  =   1.411e+00
-                         Temperature (°C)  =  25.00
+                         Temperature (oC)  =  25.00
                            Pressure (atm)  = 80.18
-                  Electrical balance (eq)  =  -1.216e-09
+                  Electrical balance (eq)  =  -1.215e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  44
+                               Iterations  =  46
                                   Total H  = 1.109101e+02
                                   Total O  = 5.827411e+01
 
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
 
    H+              8.244e-04   7.993e-04    -3.084    -3.097    -0.013      0.00
    OH-             1.371e-11   1.327e-11   -10.863   -10.877    -0.014     -3.82
    H2O             5.551e+01   9.766e-01     1.744    -0.010     0.000     18.01
-C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -119.602  -119.602     0.000     35.56
+C(-4)         8.526e-17
+   CH4             8.526e-17   8.528e-17   -16.069   -16.069     0.000     35.56
 C(4)          1.411e+00
    CO2             1.344e+00   1.344e+00     0.128     0.128     0.000     34.40
    (CO2)2          3.314e-02   3.315e-02    -1.480    -1.480     0.000     68.79
    HCO3-           8.244e-04   7.985e-04    -3.084    -3.098    -0.014     24.84
    CO3-2           5.830e-11   5.130e-11   -10.234   -10.290    -0.056     -3.21
-H(0)          1.226e-39
-   H2              6.131e-40   6.132e-40   -39.212   -39.212     0.000     28.57
-O(0)          1.790e-14
-   O2              8.949e-15   8.951e-15   -14.048   -14.048     0.000     30.29
+H(0)          9.370e-14
+   H2              4.685e-14   4.686e-14   -13.329   -13.329     0.000     28.57
+O(0)          0.000e+00
+   O2              0.000e+00   0.000e+00   -65.815   -65.814     0.000     30.29
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,  80 atm)
 
-  CH4(g)         -116.75   -119.60   -2.85  CH4
+  CH4(g)          -13.22    -16.07   -2.85  CH4
   CO2(g)            1.64      0.13   -1.52  CO2	 Pressure  79.9 atm, phi 0.552
-  H2(g)           -36.07    -39.21   -3.14  H2
+  H2(g)           -10.19    -13.33   -3.14  H2
   H2O(g)           -1.49     -0.01    1.48  H2O	 Pressure   0.2 atm, phi 0.132
-  O2(g)           -11.11    -14.05   -2.93  O2
+  O2(g)           -62.88    -65.81   -2.93  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -1936,17 +1937,17 @@ H2O(g)            -0.51   3.084e-01  0.107   5.114e-02   5.758e-02   6.433e-03
 ----------------------------Description of solution----------------------------
 
                                        pH  =   3.091      Charge balance
-                                       pe  =  14.977      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  25°C)  = 239
-                          Density (g/cm³)  =   1.01434
+                                       pe  =   1.958      Adjusted to redox equilibrium
+      Specific Conductance (uS/cm,  25oC)  = 297
+                          Density (g/cm3)  =   1.01434
                                Volume (L)  =   1.04689
-                        Viscosity (mPa s)  =   0.98743
+                        Viscosity (mPa s)  =   0.88921
                         Activity of water  =   0.976
                  Ionic strength (mol/kgw)  =   8.368e-04
                        Mass of water (kg)  =   9.989e-01
                  Total alkalinity (eq/kg)  =   1.216e-09
                        Total CO2 (mol/kg)  =   1.432e+00
-                         Temperature (°C)  =  25.00
+                         Temperature (oC)  =  25.00
                            Pressure (atm)  = 94.41
                   Electrical balance (eq)  =  -1.215e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
@@ -1957,32 +1958,32 @@ H2O(g)            -0.51   3.084e-01  0.107   5.114e-02   5.758e-02   6.433e-03
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
 
    H+              8.368e-04   8.111e-04    -3.077    -3.091    -0.014      0.00
    OH-             1.368e-11   1.324e-11   -10.864   -10.878    -0.014     -3.77
    H2O             5.551e+01   9.762e-01     1.744    -0.010     0.000     17.99
-C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -120.056  -120.056     0.000     35.58
+C(-4)         1.247e-16
+   CH4             1.247e-16   1.247e-16   -15.904   -15.904     0.000     35.58
 C(4)          1.432e+00
    CO2             1.363e+00   1.363e+00     0.134     0.134     0.000     34.39
    (CO2)2          3.408e-02   3.409e-02    -1.467    -1.467     0.000     68.78
    HCO3-           8.368e-04   8.103e-04    -3.077    -3.091    -0.014     24.89
    CO3-2           5.929e-11   5.213e-11   -10.227   -10.283    -0.056     -3.08
-H(0)          9.303e-40
-   H2              4.651e-40   4.652e-40   -39.332   -39.332     0.000     28.56
-O(0)          3.016e-14
-   O2              1.508e-14   1.508e-14   -13.822   -13.821     0.000     30.26
+H(0)          1.015e-13
+   H2              5.076e-14   5.077e-14   -13.294   -13.294     0.000     28.56
+O(0)          0.000e+00
+   O2              0.000e+00   0.000e+00   -65.897   -65.897     0.000     30.26
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,  94 atm)
 
-  CH4(g)         -117.20   -120.06   -2.86  CH4
+  CH4(g)          -13.04    -15.90   -2.86  CH4
   CO2(g)            1.66      0.13   -1.53  CO2	 Pressure  94.1 atm, phi 0.485
-  H2(g)           -36.18    -39.33   -3.15  H2
+  H2(g)           -10.15    -13.29   -3.15  H2
   H2O(g)           -1.48     -0.01    1.47  H2O	 Pressure   0.3 atm, phi 0.107
-  O2(g)           -10.88    -13.82   -2.94  O2
+  O2(g)           -62.95    -65.90   -2.94  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -2030,19 +2031,19 @@ H2O(g)            -0.40   3.942e-01  0.085   5.758e-02   6.425e-02   6.677e-03
 ----------------------------Description of solution----------------------------
 
                                        pH  =   3.083      Charge balance
-                                       pe  =  14.941      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  25°C)  = 243
-                          Density (g/cm³)  =   1.01543
+                                       pe  =   2.009      Adjusted to redox equilibrium
+      Specific Conductance (uS/cm,  25oC)  = 303
+                          Density (g/cm3)  =   1.01543
                                Volume (L)  =   1.04675
-                        Viscosity (mPa s)  =   0.98895
+                        Viscosity (mPa s)  =   0.88900
                         Activity of water  =   0.976
                  Ionic strength (mol/kgw)  =   8.532e-04
                        Mass of water (kg)  =   9.988e-01
                  Total alkalinity (eq/kg)  =   1.216e-09
                        Total CO2 (mol/kg)  =   1.457e+00
-                         Temperature (°C)  =  25.00
+                         Temperature (oC)  =  25.00
                            Pressure (atm)  = 114.16
-                  Electrical balance (eq)  =  -1.215e-09
+                  Electrical balance (eq)  =  -1.214e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
                                Iterations  =  61
                                   Total H  = 1.108839e+02
@@ -2051,32 +2052,32 @@ H2O(g)            -0.40   3.942e-01  0.085   5.758e-02   6.425e-02   6.677e-03
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
 
    H+              8.532e-04   8.268e-04    -3.069    -3.083    -0.014      0.00
    OH-             1.365e-11   1.321e-11   -10.865   -10.879    -0.014     -3.70
    H2O             5.551e+01   9.758e-01     1.744    -0.011     0.000     17.98
-C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -119.713  -119.713     0.000     35.61
+C(-4)         5.517e-17
+   CH4             5.517e-17   5.518e-17   -16.258   -16.258     0.000     35.61
 C(4)          1.457e+00
    CO2             1.386e+00   1.386e+00     0.142     0.142     0.000     34.38
    (CO2)2          3.526e-02   3.526e-02    -1.453    -1.453     0.000     68.76
    HCO3-           8.532e-04   8.259e-04    -3.069    -3.083    -0.014     24.95
    CO3-2           6.067e-11   5.329e-11   -10.217   -10.273    -0.056     -2.90
-H(0)          1.111e-39
-   H2              5.555e-40   5.556e-40   -39.255   -39.255     0.000     28.55
-O(0)          2.028e-14
-   O2              1.014e-14   1.014e-14   -13.994   -13.994     0.000     30.24
+H(0)          8.117e-14
+   H2              4.058e-14   4.059e-14   -13.392   -13.392     0.000     28.55
+O(0)          0.000e+00
+   O2              0.000e+00   0.000e+00   -65.721   -65.721     0.000     30.24
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K, 114 atm)
 
-  CH4(g)         -116.84   -119.71   -2.87  CH4
+  CH4(g)          -13.38    -16.26   -2.87  CH4
   CO2(g)            1.68      0.14   -1.54  CO2	 Pressure 113.8 atm, phi 0.420
-  H2(g)           -36.10    -39.26   -3.16  H2
+  H2(g)           -10.23    -13.39   -3.16  H2
   H2O(g)           -1.48     -0.01    1.47  H2O	 Pressure   0.4 atm, phi 0.085
-  O2(g)           -11.04    -13.99   -2.95  O2
+  O2(g)           -62.77    -65.72   -2.95  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -2124,19 +2125,19 @@ H2O(g)            -0.29   5.106e-01  0.066   6.425e-02   7.108e-02   6.829e-03
 ----------------------------Description of solution----------------------------
 
                                        pH  =   3.072      Charge balance
-                                       pe  =  14.978      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  25°C)  = 248
-                          Density (g/cm³)  =   1.01684
+                                       pe  =   2.176      Adjusted to redox equilibrium
+      Specific Conductance (uS/cm,  25oC)  = 311
+                          Density (g/cm3)  =   1.01684
                                Volume (L)  =   1.04648
-                        Viscosity (mPa s)  =   0.99076
+                        Viscosity (mPa s)  =   0.88875
                         Activity of water  =   0.975
                  Ionic strength (mol/kgw)  =   8.742e-04
                        Mass of water (kg)  =   9.987e-01
                  Total alkalinity (eq/kg)  =   1.216e-09
                        Total CO2 (mol/kg)  =   1.488e+00
-                         Temperature (°C)  =  25.00
+                         Temperature (oC)  =  25.00
                            Pressure (atm)  = 140.69
-                  Electrical balance (eq)  =  -1.215e-09
+                  Electrical balance (eq)  =  -1.214e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
                                Iterations  =  74
                                   Total H  = 1.108703e+02
@@ -2145,32 +2146,32 @@ H2O(g)            -0.29   5.106e-01  0.066   6.425e-02   7.108e-02   6.829e-03
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
 
    H+              8.742e-04   8.470e-04    -3.058    -3.072    -0.014      0.00
    OH-             1.363e-11   1.318e-11   -10.866   -10.880    -0.014     -3.61
    H2O             5.551e+01   9.753e-01     1.744    -0.011     0.000     17.96
-C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -119.928  -119.928     0.000     35.64
+C(-4)         3.027e-18
+   CH4             3.027e-18   3.028e-18   -17.519   -17.519     0.000     35.64
 C(4)          1.488e+00
    CO2             1.413e+00   1.414e+00     0.150     0.150     0.000     34.37
    (CO2)2          3.667e-02   3.668e-02    -1.436    -1.436     0.000     68.73
    HCO3-           8.742e-04   8.461e-04    -3.058    -3.073    -0.014     25.03
    CO3-2           6.256e-11   5.487e-11   -10.204   -10.261    -0.057     -2.66
-H(0)          9.564e-40
-   H2              4.782e-40   4.783e-40   -39.320   -39.320     0.000     28.54
-O(0)          2.585e-14
-   O2              1.292e-14   1.293e-14   -13.889   -13.889     0.000     30.20
+H(0)          3.828e-14
+   H2              1.914e-14   1.914e-14   -13.718   -13.718     0.000     28.54
+O(0)          0.000e+00
+   O2              0.000e+00   0.000e+00   -65.093   -65.093     0.000     30.20
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K, 141 atm)
 
-  CH4(g)         -117.04   -119.93   -2.89  CH4
+  CH4(g)          -14.63    -17.52   -2.89  CH4
   CO2(g)            1.70      0.15   -1.55  CO2	 Pressure 140.2 atm, phi 0.361
-  H2(g)           -36.15    -39.32   -3.17  H2
+  H2(g)           -10.55    -13.72   -3.17  H2
   H2O(g)           -1.47     -0.01    1.46  H2O	 Pressure   0.5 atm, phi 0.066
-  O2(g)           -10.92    -13.89   -2.97  O2
+  O2(g)           -62.13    -65.09   -2.97  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -2225,53 +2226,53 @@ H2O(g)            -0.18   6.655e-01  0.052   7.108e-02   7.795e-02   6.869e-03
 ----------------------------Description of solution----------------------------
 
                                        pH  =   3.059      Charge balance
-                                       pe  =  15.552      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  25°C)  = 254
-                          Density (g/cm³)  =   1.01866
+                                       pe  =  16.234      Adjusted to redox equilibrium
+      Specific Conductance (uS/cm,  25oC)  = 320
+                          Density (g/cm3)  =   1.01866
                                Volume (L)  =   1.04600
-                        Viscosity (mPa s)  =   0.99284
+                        Viscosity (mPa s)  =   0.88844
                         Activity of water  =   0.975
                  Ionic strength (mol/kgw)  =   9.010e-04
                        Mass of water (kg)  =   9.986e-01
                  Total alkalinity (eq/kg)  =   1.216e-09
                        Total CO2 (mol/kg)  =   1.523e+00
-                         Temperature (°C)  =  25.00
+                         Temperature (oC)  =  25.00
                            Pressure (atm)  = 175.50
                   Electrical balance (eq)  =  -1.214e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  48 (149 overall)
+                               Iterations  = 153 (254 overall)
                                   Total H  = 1.108565e+02
                                   Total O  = 5.846928e+01
 
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
 
    H+              9.010e-04   8.725e-04    -3.045    -3.059    -0.014      0.00
    OH-             1.363e-11   1.317e-11   -10.866   -10.880    -0.015     -3.49
    H2O             5.551e+01   9.748e-01     1.744    -0.011     0.000     17.93
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -124.435  -124.435     0.000     35.68
+   CH4             0.000e+00   0.000e+00  -129.890  -129.889     0.000     35.68
 C(4)          1.523e+00
    CO2             1.445e+00   1.445e+00     0.160     0.160     0.000     34.35
    (CO2)2          3.833e-02   3.834e-02    -1.416    -1.416     0.000     68.70
    HCO3-           9.010e-04   8.715e-04    -3.045    -3.060    -0.014     25.14
    CO3-2           6.509e-11   5.700e-11   -10.186   -10.244    -0.058     -2.36
 H(0)          0.000e+00
-   H2              0.000e+00   0.000e+00   -40.461   -40.461     0.000     28.53
-O(0)          4.595e-12
-   O2              2.298e-12   2.298e-12   -11.639   -11.639     0.000     30.15
+   H2              0.000e+00   0.000e+00   -41.825   -41.825     0.000     28.53
+O(0)          2.453e-09
+   O2              1.227e-09   1.227e-09    -8.911    -8.911     0.000     30.15
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K, 176 atm)
 
-  CH4(g)         -121.52   -124.43   -2.91  CH4
+  CH4(g)         -126.98   -129.89   -2.91  CH4
   CO2(g)            1.73      0.16   -1.57  CO2	 Pressure 174.8 atm, phi 0.310
-  H2(g)           -37.27    -40.46   -3.19  H2
+  H2(g)           -38.64    -41.83   -3.19  H2
   H2O(g)           -1.46     -0.01    1.45  H2O	 Pressure   0.7 atm, phi 0.052
-  O2(g)            -8.65    -11.64   -2.99  O2
+  O2(g)            -5.93     -8.91   -2.99  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -2326,53 +2327,53 @@ H2O(g)            -0.06   8.678e-01  0.041   7.795e-02   8.472e-02   6.772e-03
 ----------------------------Description of solution----------------------------
 
                                        pH  =   3.044      Charge balance
-                                       pe  =  16.115      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  25°C)  = 263
-                          Density (g/cm³)  =   1.02093
+                                       pe  =  16.249      Adjusted to redox equilibrium
+      Specific Conductance (uS/cm,  25oC)  = 333
+                          Density (g/cm3)  =   1.02093
                                Volume (L)  =   1.04525
-                        Viscosity (mPa s)  =   0.99523
+                        Viscosity (mPa s)  =   0.88812
                         Activity of water  =   0.974
                  Ionic strength (mol/kgw)  =   9.345e-04
                        Mass of water (kg)  =   9.985e-01
-                 Total alkalinity (eq/kg)  =   1.215e-09
+                 Total alkalinity (eq/kg)  =   1.216e-09
                        Total CO2 (mol/kg)  =   1.562e+00
-                         Temperature (°C)  =  25.00
+                         Temperature (oC)  =  25.00
                            Pressure (atm)  = 220.47
-                  Electrical balance (eq)  =  -1.213e-09
+                  Electrical balance (eq)  =  -1.214e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  38 (139 overall)
+                               Iterations  =  35 (136 overall)
                                   Total H  = 1.108430e+02
                                   Total O  = 5.854160e+01
 
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
 
    H+              9.345e-04   9.045e-04    -3.029    -3.044    -0.014      0.00
    OH-             1.365e-11   1.319e-11   -10.865   -10.880    -0.015     -3.34
    H2O             5.551e+01   9.741e-01     1.744    -0.011     0.000     17.89
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -128.831  -128.831     0.000     35.73
+   CH4             0.000e+00   0.000e+00  -129.900  -129.900     0.000     35.73
 C(4)          1.562e+00
    CO2             1.481e+00   1.481e+00     0.171     0.171     0.000     34.33
    (CO2)2          4.026e-02   4.027e-02    -1.395    -1.395     0.000     68.66
    HCO3-           9.345e-04   9.035e-04    -3.029    -3.044    -0.015     25.28
    CO3-2           6.845e-11   5.982e-11   -10.165   -10.223    -0.059     -1.98
 H(0)          0.000e+00
-   H2              0.000e+00   0.000e+00   -41.579   -41.578     0.000     28.51
-O(0)          7.163e-10
-   O2              3.582e-10   3.582e-10    -9.446    -9.446     0.000     30.09
+   H2              0.000e+00   0.000e+00   -41.846   -41.846     0.000     28.51
+O(0)          2.454e-09
+   O2              1.227e-09   1.227e-09    -8.911    -8.911     0.000     30.09
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K, 220 atm)
 
-  CH4(g)         -125.89   -128.83   -2.94  CH4
+  CH4(g)         -126.96   -129.90   -2.94  CH4
   CO2(g)            1.77      0.17   -1.60  CO2	 Pressure 219.6 atm, phi 0.270
-  H2(g)           -38.37    -41.58   -3.21  H2
+  H2(g)           -38.63    -41.85   -3.21  H2
   H2O(g)           -1.44     -0.01    1.43  H2O	 Pressure   0.9 atm, phi 0.041
-  O2(g)            -6.44     -9.45   -3.01  O2
+  O2(g)            -5.90     -8.91   -3.01  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -2427,19 +2428,19 @@ H2O(g)             0.05   1.127e+00  0.033   8.472e-02   9.124e-02   6.514e-03
 ----------------------------Description of solution----------------------------
 
                                        pH  =   3.025      Charge balance
-                                       pe  =  16.133      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  25°C)  = 273
-                          Density (g/cm³)  =   1.02376
+                                       pe  =  16.266      Adjusted to redox equilibrium
+      Specific Conductance (uS/cm,  25oC)  = 349
+                          Density (g/cm3)  =   1.02376
                                Volume (L)  =   1.04415
-                        Viscosity (mPa s)  =   0.99796
+                        Viscosity (mPa s)  =   0.88780
                         Activity of water  =   0.973
                  Ionic strength (mol/kgw)  =   9.763e-04
                        Mass of water (kg)  =   9.983e-01
-                 Total alkalinity (eq/kg)  =   1.215e-09
+                 Total alkalinity (eq/kg)  =   1.216e-09
                        Total CO2 (mol/kg)  =   1.607e+00
-                         Temperature (°C)  =  25.00
+                         Temperature (oC)  =  25.00
                            Pressure (atm)  = 277.89
-                  Electrical balance (eq)  =  -1.213e-09
+                  Electrical balance (eq)  =  -1.214e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
                                Iterations  =  36 (137 overall)
                                   Total H  = 1.108300e+02
@@ -2448,32 +2449,32 @@ H2O(g)             0.05   1.127e+00  0.033   8.472e-02   9.124e-02   6.514e-03
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
 
    H+              9.763e-04   9.444e-04    -3.010    -3.025    -0.014      0.00
    OH-             1.370e-11   1.323e-11   -10.863   -10.878    -0.015     -3.15
    H2O             5.551e+01   9.734e-01     1.744    -0.012     0.000     17.85
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -128.847  -128.846     0.000     35.80
+   CH4             0.000e+00   0.000e+00  -129.916  -129.916     0.000     35.80
 C(4)          1.607e+00
    CO2             1.521e+00   1.521e+00     0.182     0.182     0.000     34.30
    (CO2)2          4.246e-02   4.247e-02    -1.372    -1.372     0.000     68.61
    HCO3-           9.763e-04   9.433e-04    -3.010    -3.025    -0.015     25.45
    CO3-2           7.290e-11   6.355e-11   -10.137   -10.197    -0.060     -1.51
 H(0)          0.000e+00
-   H2              0.000e+00   0.000e+00   -41.605   -41.605     0.000     28.48
-O(0)          7.164e-10
-   O2              3.582e-10   3.583e-10    -9.446    -9.446     0.000     30.02
+   H2              0.000e+00   0.000e+00   -41.872   -41.872     0.000     28.48
+O(0)          2.454e-09
+   O2              1.227e-09   1.227e-09    -8.911    -8.911     0.000     30.02
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K, 278 atm)
 
-  CH4(g)         -125.87   -128.85   -2.98  CH4
+  CH4(g)         -126.94   -129.92   -2.98  CH4
   CO2(g)            1.82      0.18   -1.64  CO2	 Pressure 276.8 atm, phi 0.238
-  H2(g)           -38.36    -41.60   -3.24  H2
+  H2(g)           -38.63    -41.87   -3.24  H2
   H2O(g)           -1.43     -0.01    1.42  H2O	 Pressure   1.1 atm, phi 0.033
-  O2(g)            -6.41     -9.45   -3.04  O2
+  O2(g)            -5.87     -8.91   -3.04  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -2528,19 +2529,19 @@ H2O(g)             0.16   1.455e+00  0.027   9.124e-02   9.730e-02   6.064e-03
 ----------------------------Description of solution----------------------------
 
                                        pH  =   3.003      Charge balance
-                                       pe  =  16.153      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  25°C)  = 287
-                          Density (g/cm³)  =   1.02723
+                                       pe  =  16.287      Adjusted to redox equilibrium
+      Specific Conductance (uS/cm,  25oC)  = 368
+                          Density (g/cm3)  =   1.02723
                                Volume (L)  =   1.04258
-                        Viscosity (mPa s)  =   1.00108
+                        Viscosity (mPa s)  =   0.88755
                         Activity of water  =   0.973
                  Ionic strength (mol/kgw)  =   1.028e-03
                        Mass of water (kg)  =   9.982e-01
-                 Total alkalinity (eq/kg)  =   1.215e-09
+                 Total alkalinity (eq/kg)  =   1.216e-09
                        Total CO2 (mol/kg)  =   1.655e+00
-                         Temperature (°C)  =  25.00
+                         Temperature (oC)  =  25.00
                            Pressure (atm)  = 350.70
-                  Electrical balance (eq)  =  -1.213e-09
+                  Electrical balance (eq)  =  -1.214e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
                                Iterations  =  36 (137 overall)
                                   Total H  = 1.108178e+02
@@ -2549,32 +2550,32 @@ H2O(g)             0.16   1.455e+00  0.027   9.124e-02   9.730e-02   6.064e-03
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
 
    H+              1.028e-03   9.942e-04    -2.988    -3.003    -0.015      0.00
    OH-             1.380e-11   1.332e-11   -10.860   -10.876    -0.016     -2.93
    H2O             5.551e+01   9.726e-01     1.744    -0.012     0.000     17.79
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -128.869  -128.869     0.000     35.87
+   CH4             0.000e+00   0.000e+00  -129.938  -129.938     0.000     35.87
 C(4)          1.655e+00
    CO2             1.564e+00   1.565e+00     0.194     0.194     0.000     34.27
    (CO2)2          4.492e-02   4.493e-02    -1.348    -1.347     0.000     68.54
    HCO3-           1.028e-03   9.930e-04    -2.988    -3.003    -0.015     25.66
    CO3-2           7.880e-11   6.850e-11   -10.103   -10.164    -0.061     -0.93
 H(0)          0.000e+00
-   H2              0.000e+00   0.000e+00   -41.638   -41.638     0.000     28.46
-O(0)          7.165e-10
-   O2              3.583e-10   3.583e-10    -9.446    -9.446     0.000     29.93
+   H2              0.000e+00   0.000e+00   -41.906   -41.906     0.000     28.46
+O(0)          2.454e-09
+   O2              1.227e-09   1.227e-09    -8.911    -8.911     0.000     29.93
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K, 351 atm)
 
-  CH4(g)         -125.84   -128.87   -3.02  CH4
+  CH4(g)         -126.91   -129.94   -3.02  CH4
   CO2(g)            1.88      0.19   -1.68  CO2	 Pressure 349.2 atm, phi 0.215
-  H2(g)           -38.36    -41.64   -3.28  H2
+  H2(g)           -38.63    -41.91   -3.28  H2
   H2O(g)           -1.40     -0.01    1.39  H2O	 Pressure   1.5 atm, phi 0.027
-  O2(g)            -6.37     -9.45   -3.08  O2
+  O2(g)            -5.83     -8.91   -3.08  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -2629,19 +2630,19 @@ H2O(g)             0.27   1.863e+00  0.023   9.730e-02   1.027e-01   5.386e-03
 ----------------------------Description of solution----------------------------
 
                                        pH  =   2.976      Charge balance
-                                       pe  =  16.178      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  25°C)  = 304
-                          Density (g/cm³)  =   1.03147
+                                       pe  =  16.311      Adjusted to redox equilibrium
+      Specific Conductance (uS/cm,  25oC)  = 393
+                          Density (g/cm3)  =   1.03147
                                Volume (L)  =   1.04041
-                        Viscosity (mPa s)  =   1.00471
+                        Viscosity (mPa s)  =   0.88750
                         Activity of water  =   0.972
                  Ionic strength (mol/kgw)  =   1.094e-03
                        Mass of water (kg)  =   9.981e-01
-                 Total alkalinity (eq/kg)  =   1.215e-09
+                 Total alkalinity (eq/kg)  =   1.216e-09
                        Total CO2 (mol/kg)  =   1.707e+00
-                         Temperature (°C)  =  25.00
+                         Temperature (oC)  =  25.00
                            Pressure (atm)  = 442.66
-                  Electrical balance (eq)  =  -1.213e-09
+                  Electrical balance (eq)  =  -1.214e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
                                Iterations  =  36 (137 overall)
                                   Total H  = 1.108071e+02
@@ -2650,32 +2651,32 @@ H2O(g)             0.27   1.863e+00  0.023   9.730e-02   1.027e-01   5.386e-03
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
 
    H+              1.094e-03   1.056e-03    -2.961    -2.976    -0.015      0.00
    OH-             1.395e-11   1.345e-11   -10.855   -10.871    -0.016     -2.66
    H2O             5.551e+01   9.718e-01     1.744    -0.012     0.000     17.73
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -128.900  -128.899     0.000     35.96
+   CH4             0.000e+00   0.000e+00  -129.969  -129.969     0.000     35.96
 C(4)          1.707e+00
    CO2             1.611e+00   1.611e+00     0.207     0.207     0.000     34.23
    (CO2)2          4.764e-02   4.765e-02    -1.322    -1.322     0.000     68.46
    HCO3-           1.094e-03   1.055e-03    -2.961    -2.977    -0.016     25.91
    CO3-2           8.669e-11   7.509e-11   -10.062   -10.124    -0.062     -0.24
 H(0)          0.000e+00
-   H2              0.000e+00   0.000e+00   -41.680   -41.680     0.000     28.42
-O(0)          7.166e-10
-   O2              3.583e-10   3.584e-10    -9.446    -9.446     0.000     29.83
+   H2              0.000e+00   0.000e+00   -41.948   -41.948     0.000     28.42
+O(0)          2.454e-09
+   O2              1.227e-09   1.227e-09    -8.911    -8.911     0.000     29.83
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K, 443 atm)
 
-  CH4(g)         -125.82   -128.90   -3.08  CH4
+  CH4(g)         -126.88   -129.97   -3.08  CH4
   CO2(g)            1.94      0.21   -1.74  CO2	 Pressure 440.8 atm, phi 0.199
-  H2(g)           -38.36    -41.68   -3.32  H2
+  H2(g)           -38.62    -41.95   -3.32  H2
   H2O(g)           -1.38     -0.01    1.36  H2O	 Pressure   1.9 atm, phi 0.023
-  O2(g)            -6.32     -9.45   -3.13  O2
+  O2(g)            -5.78     -8.91   -3.13  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -2730,17 +2731,17 @@ H2O(g)             0.37   2.361e+00  0.019   1.027e-01   1.071e-01   4.442e-03
 ----------------------------Description of solution----------------------------
 
                                        pH  =   2.945      Charge balance
-                                       pe  =  16.206      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  25°C)  = 326
-                          Density (g/cm³)  =   1.03663
+                                       pe  =  16.340      Adjusted to redox equilibrium
+      Specific Conductance (uS/cm,  25oC)  = 425
+                          Density (g/cm3)  =   1.03663
                                Volume (L)  =   1.03747
-                        Viscosity (mPa s)  =   1.00901
+                        Viscosity (mPa s)  =   0.88783
                         Activity of water  =   0.971
                  Ionic strength (mol/kgw)  =   1.176e-03
                        Mass of water (kg)  =   9.980e-01
-                 Total alkalinity (eq/kg)  =   1.215e-09
+                 Total alkalinity (eq/kg)  =   1.216e-09
                        Total CO2 (mol/kg)  =   1.762e+00
-                         Temperature (°C)  =  25.00
+                         Temperature (oC)  =  25.00
                            Pressure (atm)  = 558.75
                   Electrical balance (eq)  =  -1.213e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
@@ -2751,32 +2752,436 @@ H2O(g)             0.37   2.361e+00  0.019   1.027e-01   1.071e-01   4.442e-03
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
 
    H+              1.176e-03   1.135e-03    -2.930    -2.945    -0.015      0.00
    OH-             1.418e-11   1.366e-11   -10.848   -10.865    -0.016     -2.33
    H2O             5.551e+01   9.709e-01     1.744    -0.013     0.000     17.64
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -128.942  -128.941     0.000     36.07
+   CH4             0.000e+00   0.000e+00  -130.011  -130.011     0.000     36.07
 C(4)          1.762e+00
    CO2             1.660e+00   1.660e+00     0.220     0.220     0.000     34.18
    (CO2)2          5.057e-02   5.059e-02    -1.296    -1.296     0.000     68.35
    HCO3-           1.176e-03   1.133e-03    -2.930    -2.946    -0.016     26.21
    CO3-2           9.737e-11   8.398e-11   -10.012   -10.076    -0.064      0.59
 H(0)          0.000e+00
-   H2              0.000e+00   0.000e+00   -41.733   -41.733     0.000     28.38
-O(0)          7.167e-10
-   O2              3.583e-10   3.584e-10    -9.446    -9.446     0.000     29.70
+   H2              0.000e+00   0.000e+00   -42.001   -42.001     0.000     28.38
+O(0)          2.455e-09
+   O2              1.227e-09   1.228e-09    -8.911    -8.911     0.000     29.70
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K, 559 atm)
 
-  CH4(g)         -125.78   -128.94   -3.16  CH4
+  CH4(g)         -126.85   -130.01   -3.16  CH4
   CO2(g)            2.03      0.22   -1.81  CO2	 Pressure 556.4 atm, phi 0.191
-  H2(g)           -38.35    -41.73   -3.38  H2
+  H2(g)           -38.62    -42.00   -3.38  H2
   H2O(g)           -1.34     -0.01    1.33  H2O	 Pressure   2.4 atm, phi 0.019
-  O2(g)            -6.26     -9.45   -3.19  O2
+  O2(g)            -5.72     -8.91   -3.19  O2
+
+**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
+  For ideal gases, phi = 1.
+
+Reaction step 29.
+
+WARNING: Numerical method failed, switching to numerical derivatives.
+WARNING: Maximum iterations exceeded, 100
+
+WARNING: Numerical method failed with this set of convergence parameters.
+
+WARNING: Trying smaller step size, pe step size 10, 5 ... 
+
+Using solution 1.	
+Using gas phase 1.	
+Using reaction 1.	
+
+Reaction 1.	
+
+	  1.000e+00 moles of the following reaction have been added:
+
+	                 Relative
+	Reactant            moles
+
+	CO2                  1.00000
+
+	                 Relative
+	Element             moles
+	C                    1.00000
+	O                    2.00000
+
+-----------------------------------Gas phase-----------------------------------
+
+Total pressure: 705.72      atmospheres          (Peng-Robinson calculation)
+    Gas volume:   1.00e+00 liters
+  Molar volume:   3.80e-02 liters/mole
+   P * Vm / RT:  1.09694  (Compressibility Factor Z) 
+
+                                                        Moles in gas
+                                            ----------------------------------
+Component         log P           P    phi     Initial       Final       Delta
+
+CO2(g)             2.85   7.028e+02  0.191   2.524e+01   2.619e+01   9.441e-01
+H2O(g)             0.47   2.960e+00  0.017   1.071e-01   1.103e-01   3.179e-03
+
+-----------------------------Solution composition------------------------------
+
+	Elements           Molality       Moles
+
+	C                 1.818e+00   1.815e+00
+
+----------------------------Description of solution----------------------------
+
+                                       pH  =   2.909      Charge balance
+                                       pe  =  16.373      Adjusted to redox equilibrium
+      Specific Conductance (uS/cm,  25oC)  = 465
+                          Density (g/cm3)  =   1.04287
+                               Volume (L)  =   1.03356
+                        Viscosity (mPa s)  =   0.88888
+                        Activity of water  =   0.970
+                 Ionic strength (mol/kgw)  =   1.280e-03
+                       Mass of water (kg)  =   9.980e-01
+                 Total alkalinity (eq/kg)  =   1.216e-09
+                       Total CO2 (mol/kg)  =   1.818e+00
+                         Temperature (oC)  =  25.00
+                           Pressure (atm)  = 705.72
+                  Electrical balance (eq)  =  -1.213e-09
+ Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
+                               Iterations  =  37 (138 overall)
+                                  Total H  = 1.107918e+02
+                                  Total O  = 5.902505e+01
+
+----------------------------Distribution of species----------------------------
+
+                                               Log       Log       Log    mole V
+   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
+
+   H+              1.280e-03   1.234e-03    -2.893    -2.909    -0.016      0.00
+   OH-             1.451e-11   1.395e-11   -10.838   -10.855    -0.017     -1.95
+   H2O             5.551e+01   9.700e-01     1.744    -0.013     0.000     17.54
+C(-4)         0.000e+00
+   CH4             0.000e+00   0.000e+00  -130.068  -130.068     0.000     36.18
+C(4)          1.818e+00
+   CO2             1.710e+00   1.710e+00     0.233     0.233     0.000     34.11
+   (CO2)2          5.365e-02   5.367e-02    -1.270    -1.270     0.000     68.22
+   HCO3-           1.280e-03   1.232e-03    -2.893    -2.909    -0.017     26.56
+   CO3-2           1.121e-10   9.622e-11    -9.950   -10.017    -0.066      1.56
+H(0)          0.000e+00
+   H2              0.000e+00   0.000e+00   -42.068   -42.068     0.000     28.34
+O(0)          2.455e-09
+   O2              1.227e-09   1.228e-09    -8.911    -8.911     0.000     29.55
+
+------------------------------Saturation indices-------------------------------
+
+  Phase               SI** log IAP   log K(298 K, 706 atm)
+
+  CH4(g)         -126.81   -130.07   -3.25  CH4
+  CO2(g)            2.13      0.23   -1.89  CO2	 Pressure 702.8 atm, phi 0.191
+  H2(g)           -38.61    -42.07   -3.46  H2
+  H2O(g)           -1.30     -0.01    1.28  H2O	 Pressure   3.0 atm, phi 0.017
+  O2(g)            -5.65     -8.91   -3.26  O2
+
+**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
+  For ideal gases, phi = 1.
+
+Reaction step 30.
+
+WARNING: Numerical method failed, switching to numerical derivatives.
+WARNING: Maximum iterations exceeded, 100
+
+WARNING: Numerical method failed with this set of convergence parameters.
+
+WARNING: Trying smaller step size, pe step size 10, 5 ... 
+
+Using solution 1.	
+Using gas phase 1.	
+Using reaction 1.	
+
+Reaction 1.	
+
+	  1.000e+00 moles of the following reaction have been added:
+
+	                 Relative
+	Reactant            moles
+
+	CO2                  1.00000
+
+	                 Relative
+	Element             moles
+	C                    1.00000
+	O                    2.00000
+
+-----------------------------------Gas phase-----------------------------------
+
+Total pressure: 893.08      atmospheres          (Peng-Robinson calculation)
+    Gas volume:   1.00e+00 liters
+  Molar volume:   3.67e-02 liters/mole
+   P * Vm / RT:  1.33993  (Compressibility Factor Z) 
+
+                                                        Moles in gas
+                                            ----------------------------------
+Component         log P           P    phi     Initial       Final       Delta
+
+CO2(g)             2.95   8.894e+02  0.201   2.619e+01   2.713e+01   9.449e-01
+H2O(g)             0.56   3.666e+00  0.016   1.103e-01   1.118e-01   1.531e-03
+
+-----------------------------Solution composition------------------------------
+
+	Elements           Molality       Moles
+
+	C                 1.873e+00   1.870e+00
+
+----------------------------Description of solution----------------------------
+
+                                       pH  =   2.866      Charge balance
+                                       pe  =  16.412      Adjusted to redox equilibrium
+      Specific Conductance (uS/cm,  25oC)  = 518
+                          Density (g/cm3)  =   1.05046
+                               Volume (L)  =   1.02838
+                        Viscosity (mPa s)  =   0.89123
+                        Activity of water  =   0.969
+                 Ionic strength (mol/kgw)  =   1.414e-03
+                       Mass of water (kg)  =   9.980e-01
+                 Total alkalinity (eq/kg)  =   1.216e-09
+                       Total CO2 (mol/kg)  =   1.873e+00
+                         Temperature (oC)  =  25.00
+                           Pressure (atm)  = 893.08
+                  Electrical balance (eq)  =  -1.214e-09
+ Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
+                               Iterations  =  47 (148 overall)
+                                  Total H  = 1.107888e+02
+                                  Total O  = 5.913372e+01
+
+----------------------------Distribution of species----------------------------
+
+                                               Log       Log       Log    mole V
+   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
+
+   H+              1.414e-03   1.361e-03    -2.849    -2.866    -0.017      0.00
+   OH-             1.496e-11   1.436e-11   -10.825   -10.843    -0.018     -1.51
+   H2O             5.551e+01   9.691e-01     1.744    -0.014     0.000     17.42
+C(-4)         0.000e+00
+   CH4             0.000e+00   0.000e+00  -130.145  -130.145     0.000     36.31
+C(4)          1.873e+00
+   CO2             1.759e+00   1.759e+00     0.245     0.245     0.000     34.03
+   (CO2)2          5.677e-02   5.679e-02    -1.246    -1.246     0.000     68.06
+   HCO3-           1.414e-03   1.359e-03    -2.849    -2.867    -0.017     26.97
+   CO3-2           1.330e-10   1.135e-10    -9.876    -9.945    -0.069      2.69
+H(0)          0.000e+00
+   H2              0.000e+00   0.000e+00   -42.153   -42.153     0.000     28.28
+O(0)          2.455e-09
+   O2              1.227e-09   1.228e-09    -8.911    -8.911     0.000     29.38
+
+------------------------------Saturation indices-------------------------------
+
+  Phase               SI** log IAP   log K(298 K, 893 atm)
+
+  CH4(g)         -126.77   -130.14   -3.38  CH4
+  CO2(g)            2.25      0.25   -2.01  CO2	 Pressure 889.4 atm, phi 0.201
+  H2(g)           -38.60    -42.15   -3.55  H2
+  H2O(g)           -1.24     -0.01    1.23  H2O	 Pressure   3.7 atm, phi 0.016
+  O2(g)            -5.55     -8.91   -3.36  O2
+
+**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
+  For ideal gases, phi = 1.
+
+Reaction step 31.
+
+WARNING: Numerical method failed, switching to numerical derivatives.
+WARNING: Maximum iterations exceeded, 100
+
+WARNING: Numerical method failed with this set of convergence parameters.
+
+WARNING: Trying smaller step size, pe step size 10, 5 ... 
+
+Using solution 1.	
+Using gas phase 1.	
+Using reaction 1.	
+
+Reaction 1.	
+
+	  1.000e+00 moles of the following reaction have been added:
+
+	                 Relative
+	Reactant            moles
+
+	CO2                  1.00000
+
+	                 Relative
+	Element             moles
+	C                    1.00000
+	O                    2.00000
+
+-----------------------------------Gas phase-----------------------------------
+
+Total pressure: 1134.73      atmospheres          (Peng-Robinson calculation)
+    Gas volume:   1.00e+00 liters
+  Molar volume:   3.55e-02 liters/mole
+   P * Vm / RT:  1.64522  (Compressibility Factor Z) 
+
+                                                        Moles in gas
+                                            ----------------------------------
+Component         log P           P    phi     Initial       Final       Delta
+
+CO2(g)             3.05   1.130e+03  0.226   2.713e+01   2.808e+01   9.490e-01
+H2O(g)             0.65   4.478e+00  0.015   1.118e-01   1.112e-01  -5.962e-04
+
+-----------------------------Solution composition------------------------------
+
+	Elements           Molality       Moles
+
+	C                 1.925e+00   1.921e+00
+
+----------------------------Description of solution----------------------------
+
+                                       pH  =   2.816      Charge balance
+                                       pe  =  16.457      Adjusted to redox equilibrium
+      Specific Conductance (uS/cm,  25oC)  = 587
+                          Density (g/cm3)  =   1.05981
+                               Volume (L)  =   1.02144
+                        Viscosity (mPa s)  =   0.89590
+                        Activity of water  =   0.968
+                 Ionic strength (mol/kgw)  =   1.591e-03
+                       Mass of water (kg)  =   9.980e-01
+                 Total alkalinity (eq/kg)  =   1.217e-09
+                       Total CO2 (mol/kg)  =   1.925e+00
+                         Temperature (oC)  =  25.00
+                           Pressure (atm)  = 1134.73
+                  Electrical balance (eq)  =  -1.214e-09
+ Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
+                               Iterations  =  57 (158 overall)
+                                  Total H  = 1.107900e+02
+                                  Total O  = 5.923633e+01
+
+----------------------------Distribution of species----------------------------
+
+                                               Log       Log       Log    mole V
+   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
+
+   H+              1.591e-03   1.529e-03    -2.798    -2.816    -0.017      0.00
+   OH-             1.558e-11   1.493e-11   -10.807   -10.826    -0.018     -0.99
+   H2O             5.551e+01   9.683e-01     1.744    -0.014     0.000     17.26
+C(-4)         0.000e+00
+   CH4             0.000e+00   0.000e+00  -130.250  -130.250     0.000     36.45
+C(4)          1.925e+00
+   CO2             1.804e+00   1.804e+00     0.256     0.256     0.000     33.93
+   (CO2)2          5.971e-02   5.974e-02    -1.224    -1.224     0.000     67.87
+   HCO3-           1.591e-03   1.527e-03    -2.798    -2.816    -0.018     27.45
+   CO3-2           1.638e-10   1.387e-10    -9.786    -9.858    -0.072      4.01
+H(0)          0.000e+00
+   H2              0.000e+00   0.000e+00   -42.263   -42.263     0.000     28.22
+O(0)          2.455e-09
+   O2              1.227e-09   1.228e-09    -8.911    -8.911     0.000     29.18
+
+------------------------------Saturation indices-------------------------------
+
+  Phase               SI** log IAP   log K(298 K, 1135 atm)
+
+  CH4(g)         -126.71   -130.25   -3.54  CH4
+  CO2(g)            2.41      0.26   -2.15  CO2	 Pressure 1130.2 atm, phi 0.226
+  H2(g)           -38.59    -42.26   -3.67  H2
+  H2O(g)           -1.17     -0.01    1.16  H2O	 Pressure   4.5 atm, phi 0.015
+  O2(g)            -5.43     -8.91   -3.48  O2
+
+**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
+  For ideal gases, phi = 1.
+
+Reaction step 32.
+
+WARNING: Numerical method failed, switching to numerical derivatives.
+WARNING: Maximum iterations exceeded, 100
+
+WARNING: Numerical method failed with this set of convergence parameters.
+
+WARNING: Trying smaller step size, pe step size 10, 5 ... 
+
+Using solution 1.	
+Using gas phase 1.	
+Using reaction 1.	
+
+Reaction 1.	
+
+	  1.000e+00 moles of the following reaction have been added:
+
+	                 Relative
+	Reactant            moles
+
+	CO2                  1.00000
+
+	                 Relative
+	Element             moles
+	C                    1.00000
+	O                    2.00000
+
+-----------------------------------Gas phase-----------------------------------
+
+Total pressure: 1452.23      atmospheres          (Peng-Robinson calculation)
+    Gas volume:   1.00e+00 liters
+  Molar volume:   3.43e-02 liters/mole
+   P * Vm / RT:  2.03657  (Compressibility Factor Z) 
+
+                                                        Moles in gas
+                                            ----------------------------------
+Component         log P           P    phi     Initial       Final       Delta
+
+CO2(g)             3.16   1.447e+03  0.278   2.808e+01   2.904e+01   9.583e-01
+H2O(g)             0.73   5.375e+00  0.016   1.112e-01   1.079e-01  -3.372e-03
+
+-----------------------------Solution composition------------------------------
+
+	Elements           Molality       Moles
+
+	C                 1.966e+00   1.962e+00
+
+----------------------------Description of solution----------------------------
+
+                                       pH  =   2.756      Charge balance
+                                       pe  =  16.510      Adjusted to redox equilibrium
+      Specific Conductance (uS/cm,  25oC)  = 681
+                          Density (g/cm3)  =   1.07179
+                               Volume (L)  =   1.01178
+                        Viscosity (mPa s)  =   0.90519
+                        Activity of water  =   0.968
+                 Ionic strength (mol/kgw)  =   1.831e-03
+                       Mass of water (kg)  =   9.980e-01
+                 Total alkalinity (eq/kg)  =   1.217e-09
+                       Total CO2 (mol/kg)  =   1.966e+00
+                         Temperature (oC)  =  25.00
+                           Pressure (atm)  = 1452.23
+                  Electrical balance (eq)  =  -1.215e-09
+ Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
+                               Iterations  =  66 (167 overall)
+                                  Total H  = 1.107967e+02
+                                  Total O  = 5.932304e+01
+
+----------------------------Distribution of species----------------------------
+
+                                               Log       Log       Log    mole V
+   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
+
+   H+              1.831e-03   1.755e-03    -2.737    -2.756    -0.018      0.00
+   OH-             1.644e-11   1.572e-11   -10.784   -10.804    -0.020     -0.40
+   H2O             5.551e+01   9.676e-01     1.744    -0.014     0.000     17.07
+C(-4)         0.000e+00
+   CH4             0.000e+00   0.000e+00  -130.396  -130.396     0.000     36.60
+C(4)          1.966e+00
+   CO2             1.840e+00   1.841e+00     0.265     0.265     0.000     33.81
+   (CO2)2          6.216e-02   6.218e-02    -1.207    -1.206     0.000     67.63
+   HCO3-           1.831e-03   1.752e-03    -2.737    -2.756    -0.019     28.01
+   CO3-2           2.117e-10   1.776e-10    -9.674    -9.751    -0.076      5.53
+H(0)          0.000e+00
+   H2              0.000e+00   0.000e+00   -42.408   -42.407     0.000     28.15
+O(0)          2.455e-09
+   O2              1.227e-09   1.228e-09    -8.911    -8.911     0.000     28.96
+
+------------------------------Saturation indices-------------------------------
+
+  Phase               SI** log IAP   log K(298 K, 1452 atm)
+
+  CH4(g)         -126.65   -130.40   -3.74  CH4
+  CO2(g)            2.60      0.26   -2.34  CO2	 Pressure 1446.9 atm, phi 0.278
+  H2(g)           -38.58    -42.41   -3.83  H2
+  H2O(g)           -1.08     -0.01    1.06  H2O	 Pressure   5.4 atm, phi 0.016
+  O2(g)            -5.27     -8.91   -3.64  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -2791,11 +3196,11 @@ Reading input data for simulation 2.
 
 	USE solution 1
 	USE gas_phase 1
-	USE reaction 1
+	REACTION
+	 CO2 1
+	 0 29*1
 	REACTION_TEMPERATURE 2
 	 50
-	USER_GRAPH 2
-	 -headings 50C
 	END
 -----------------------------------------
 Beginning of batch-reaction calculations.
@@ -2835,7 +3240,7 @@ Total pressure:  0.12      atmospheres          (Peng-Robinson calculation)
                                             ----------------------------------
 Component         log P           P    phi     Initial       Final       Delta
 
-CO2(g)           -99.99   0.000e+00  0.191   0.000e+00   0.000e+00   0.000e+00
+CO2(g)           -99.99   0.000e+00  0.278   0.000e+00   0.000e+00   0.000e+00
 H2O(g)            -0.92   1.216e-01  0.998   0.000e+00   4.591e-03   4.591e-03
 
 -----------------------------Solution composition------------------------------
@@ -2848,15 +3253,15 @@ H2O(g)            -0.92   1.216e-01  0.998   0.000e+00   4.591e-03   4.591e-03
 
                                        pH  =   6.632      Charge balance
                                        pe  =   9.262      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  50°C)  = 0
-                          Density (g/cm³)  =   0.98799
+      Specific Conductance (uS/cm,  50oC)  = 0
+                          Density (g/cm3)  =   0.98799
                                Volume (L)  =   1.01207
                         Viscosity (mPa s)  =   0.54650
                         Activity of water  =   1.000
                  Ionic strength (mol/kgw)  =   2.341e-07
                        Mass of water (kg)  =   9.999e-01
                  Total alkalinity (eq/kg)  =   1.217e-09
-                         Temperature (°C)  =  50.00
+                         Temperature (oC)  =  50.00
                            Pressure (atm)  =  0.12
                   Electrical balance (eq)  =  -1.217e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.26
@@ -2867,7 +3272,7 @@ H2O(g)            -0.92   1.216e-01  0.998   0.000e+00   4.591e-03   4.591e-03
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
 
    OH-             2.347e-07   2.346e-07    -6.629    -6.630    -0.000     -3.83
    H+              2.335e-07   2.334e-07    -6.632    -6.632    -0.000      0.00
@@ -2932,17 +3337,17 @@ H2O(g)            -0.85   1.400e-01  0.872   4.591e-03   5.717e-03   1.126e-03
 ----------------------------Description of solution----------------------------
 
                                        pH  =   3.402      Charge balance
-                                       pe  =  12.495      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  50°C)  = 200
-                          Density (g/cm³)  =   0.99137
+                                       pe  =  12.491      Adjusted to redox equilibrium
+      Specific Conductance (uS/cm,  50oC)  = 205
+                          Density (g/cm3)  =   0.99137
                                Volume (L)  =   1.02222
-                        Viscosity (mPa s)  =   0.55428
+                        Viscosity (mPa s)  =   0.54698
                         Activity of water  =   0.995
                  Ionic strength (mol/kgw)  =   4.059e-04
                        Mass of water (kg)  =   9.999e-01
                  Total alkalinity (eq/kg)  =   1.216e-09
                        Total CO2 (mol/kg)  =   3.070e-01
-                         Temperature (°C)  =  50.00
+                         Temperature (oC)  =  50.00
                            Pressure (atm)  = 17.11
                   Electrical balance (eq)  =  -1.216e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
@@ -2953,32 +3358,32 @@ H2O(g)            -0.85   1.400e-01  0.872   4.591e-03   5.717e-03   1.126e-03
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
 
    H+              4.059e-04   3.965e-04    -3.392    -3.402    -0.010      0.00
    OH-             1.426e-10   1.392e-10    -9.846    -9.856    -0.011     -3.83
    H2O             5.551e+01   9.948e-01     1.744    -0.002     0.000     18.22
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -106.551  -106.551     0.000     37.34
+   CH4             0.000e+00   0.000e+00  -106.522  -106.522     0.000     37.34
 C(4)          3.070e-01
    CO2             2.998e-01   2.998e-01    -0.523    -0.523     0.000     35.64
    (CO2)2          3.375e-03   3.375e-03    -2.472    -2.472     0.000     71.28
    HCO3-           4.059e-04   3.963e-04    -3.392    -3.402    -0.010     25.62
    CO3-2           7.490e-11   6.807e-11   -10.126   -10.167    -0.042     -3.09
-H(0)          1.781e-35
-   H2              8.907e-36   8.908e-36   -35.050   -35.050     0.000     28.58
-O(0)          2.799e-15
-   O2              1.399e-15   1.400e-15   -14.854   -14.854     0.000     31.89
+H(0)          1.812e-35
+   H2              9.059e-36   9.060e-36   -35.043   -35.043     0.000     28.58
+O(0)          2.706e-15
+   O2              1.353e-15   1.353e-15   -14.869   -14.869     0.000     31.89
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(323 K,  17 atm)
 
-  CH4(g)         -103.58   -106.55   -2.97  CH4
+  CH4(g)         -103.55   -106.52   -2.97  CH4
   CO2(g)            1.20     -0.52   -1.72  CO2	 Pressure  17.0 atm, phi 0.928
-  H2(g)           -31.91    -35.05   -3.14  H2
+  H2(g)           -31.90    -35.04   -3.14  H2
   H2O(g)           -0.91     -0.00    0.91  H2O	 Pressure   0.1 atm, phi 0.872
-  O2(g)           -11.82    -14.85   -3.04  O2
+  O2(g)           -11.83    -14.87   -3.04  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -3027,53 +3432,53 @@ H2O(g)            -0.79   1.615e-01  0.761   5.717e-03   7.178e-03   1.461e-03
 ----------------------------Description of solution----------------------------
 
                                        pH  =   3.277      Charge balance
-                                       pe  =   2.454      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  50°C)  = 258
-                          Density (g/cm³)  =   0.99409
+                                       pe  =   2.472      Adjusted to redox equilibrium
+      Specific Conductance (uS/cm,  50oC)  = 270
+                          Density (g/cm3)  =   0.99409
                                Volume (L)  =   1.03007
-                        Viscosity (mPa s)  =   0.56005
+                        Viscosity (mPa s)  =   0.54734
                         Activity of water  =   0.991
                  Ionic strength (mol/kgw)  =   5.432e-04
                        Mass of water (kg)  =   9.999e-01
                  Total alkalinity (eq/kg)  =   1.216e-09
                        Total CO2 (mol/kg)  =   5.478e-01
-                         Temperature (°C)  =  50.00
+                         Temperature (oC)  =  50.00
                            Pressure (atm)  = 32.84
                   Electrical balance (eq)  =  -1.216e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  35
+                               Iterations  =  36
                                   Total H  = 1.109981e+02
                                   Total O  = 5.659456e+01
 
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
 
    H+              5.432e-04   5.288e-04    -3.265    -3.277    -0.012      0.00
    OH-             1.083e-10   1.053e-10    -9.965    -9.978    -0.012     -3.84
    H2O             5.551e+01   9.909e-01     1.744    -0.004     0.000     18.21
-C(-4)         1.040e-25
-   CH4             1.040e-25   1.040e-25   -24.983   -24.983     0.000     37.35
+C(-4)         7.379e-26
+   CH4             7.379e-26   7.379e-26   -25.132   -25.132     0.000     37.35
 C(4)          5.478e-01
    CO2             5.265e-01   5.265e-01    -0.279    -0.279     0.000     35.62
    (CO2)2          1.041e-02   1.041e-02    -1.983    -1.983     0.000     71.25
    HCO3-           5.432e-04   5.284e-04    -3.265    -3.277    -0.012     25.68
    CO3-2           7.726e-11   6.922e-11   -10.112   -10.160    -0.048     -2.93
-H(0)          3.765e-15
-   H2              1.883e-15   1.883e-15   -14.725   -14.725     0.000     28.57
+H(0)          3.456e-15
+   H2              1.728e-15   1.728e-15   -14.762   -14.762     0.000     28.57
 O(0)          0.000e+00
-   O2              0.000e+00   0.000e+00   -55.521   -55.521     0.000     31.85
+   O2              0.000e+00   0.000e+00   -55.447   -55.447     0.000     31.85
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(323 K,  33 atm)
 
-  CH4(g)          -22.00    -24.98   -2.98  CH4
+  CH4(g)          -22.15    -25.13   -2.98  CH4
   CO2(g)            1.45     -0.28   -1.73  CO2	 Pressure  32.7 atm, phi 0.864
-  H2(g)           -11.57    -14.73   -3.15  H2
+  H2(g)           -11.61    -14.76   -3.15  H2
   H2O(g)           -0.91     -0.00    0.91  H2O	 Pressure   0.2 atm, phi 0.761
-  O2(g)           -52.47    -55.52   -3.05  O2
+  O2(g)           -52.40    -55.45   -3.05  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -3122,53 +3527,53 @@ H2O(g)            -0.73   1.861e-01  0.665   7.178e-03   9.044e-03   1.866e-03
 ----------------------------Description of solution----------------------------
 
                                        pH  =   3.215      Charge balance
-                                       pe  =   2.643      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  50°C)  = 290
-                          Density (g/cm³)  =   0.99620
+                                       pe  =  12.788      Adjusted to redox equilibrium
+      Specific Conductance (uS/cm,  50oC)  = 308
+                          Density (g/cm3)  =   0.99620
                                Volume (L)  =   1.03584
-                        Viscosity (mPa s)  =   0.56436
+                        Viscosity (mPa s)  =   0.54765
                         Activity of water  =   0.988
                  Ionic strength (mol/kgw)  =   6.276e-04
                        Mass of water (kg)  =   9.998e-01
-                 Total alkalinity (eq/kg)  =   1.216e-09
+                 Total alkalinity (eq/kg)  =   1.217e-09
                        Total CO2 (mol/kg)  =   7.286e-01
-                         Temperature (°C)  =  50.00
+                         Temperature (oC)  =  50.00
                            Pressure (atm)  = 46.93
                   Electrical balance (eq)  =  -1.216e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  25
+                               Iterations  =  30
                                   Total H  = 1.109943e+02
                                   Total O  = 5.695410e+01
 
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
 
    H+              6.276e-04   6.099e-04    -3.202    -3.215    -0.012      0.00
    OH-             9.491e-11   9.211e-11   -10.023   -10.036    -0.013     -3.86
    H2O             5.551e+01   9.879e-01     1.744    -0.005     0.000     18.20
-C(-4)         1.291e-26
-   CH4             1.291e-26   1.291e-26   -25.889   -25.889     0.000     37.36
+C(-4)         0.000e+00
+   CH4             0.000e+00   0.000e+00  -107.050  -107.050     0.000     37.36
 C(4)          7.286e-01
    CO2             6.920e-01   6.921e-01    -0.160    -0.160     0.000     35.61
    (CO2)2          1.798e-02   1.798e-02    -1.745    -1.745     0.000     71.22
    HCO3-           6.276e-04   6.094e-04    -3.202    -3.215    -0.013     25.74
    CO3-2           7.904e-11   7.026e-11   -10.102   -10.153    -0.051     -2.79
-H(0)          2.063e-15
-   H2              1.032e-15   1.032e-15   -14.986   -14.986     0.000     28.57
-O(0)          0.000e+00
-   O2              0.000e+00   0.000e+00   -55.013   -55.013     0.000     31.82
+H(0)          1.058e-35
+   H2              5.288e-36   5.289e-36   -35.277   -35.277     0.000     28.57
+O(0)          7.379e-15
+   O2              3.690e-15   3.690e-15   -14.433   -14.433     0.000     31.82
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(323 K,  47 atm)
 
-  CH4(g)          -22.90    -25.89   -2.99  CH4
+  CH4(g)         -104.06   -107.05   -2.99  CH4
   CO2(g)            1.58     -0.16   -1.74  CO2	 Pressure  46.7 atm, phi 0.809
-  H2(g)           -11.83    -14.99   -3.16  H2
+  H2(g)           -32.12    -35.28   -3.16  H2
   H2O(g)           -0.91     -0.01    0.90  H2O	 Pressure   0.2 atm, phi 0.665
-  O2(g)           -51.96    -55.01   -3.05  O2
+  O2(g)           -11.38    -14.43   -3.05  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -3217,53 +3622,53 @@ H2O(g)            -0.67   2.136e-01  0.583   9.044e-03   1.139e-02   2.342e-03
 ----------------------------Description of solution----------------------------
 
                                        pH  =   3.178      Charge balance
-                                       pe  =  12.681      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  50°C)  = 310
-                          Density (g/cm³)  =   0.99780
+                                       pe  =  12.809      Adjusted to redox equilibrium
+      Specific Conductance (uS/cm,  50oC)  = 333
+                          Density (g/cm3)  =   0.99780
                                Volume (L)  =   1.03988
-                        Viscosity (mPa s)  =   0.56749
+                        Viscosity (mPa s)  =   0.54791
                         Activity of water  =   0.986
                  Ionic strength (mol/kgw)  =   6.831e-04
                        Mass of water (kg)  =   9.998e-01
                  Total alkalinity (eq/kg)  =   1.217e-09
                        Total CO2 (mol/kg)  =   8.589e-01
-                         Temperature (°C)  =  50.00
+                         Temperature (oC)  =  50.00
                            Pressure (atm)  = 59.15
                   Electrical balance (eq)  =  -1.216e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  30
+                               Iterations  =  22
                                   Total H  = 1.109897e+02
                                   Total O  = 5.721235e+01
 
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
 
    H+              6.831e-04   6.630e-04    -3.166    -3.178    -0.013      0.00
    OH-             8.811e-11   8.541e-11   -10.055   -10.068    -0.014     -3.87
    H2O             5.551e+01   9.858e-01     1.744    -0.006     0.000     18.19
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -105.840  -105.840     0.000     37.37
+   CH4             0.000e+00   0.000e+00  -106.865  -106.865     0.000     37.37
 C(4)          8.589e-01
    CO2             8.091e-01   8.092e-01    -0.092    -0.092     0.000     35.60
    (CO2)2          2.458e-02   2.458e-02    -1.609    -1.609     0.000     71.19
    HCO3-           6.831e-04   6.625e-04    -3.166    -3.179    -0.013     25.79
    CO3-2           8.045e-11   7.117e-11   -10.094   -10.148    -0.053     -2.68
-H(0)          2.022e-35
-   H2              1.011e-35   1.011e-35   -34.995   -34.995     0.000     28.56
-O(0)          1.963e-15
-   O2              9.815e-16   9.816e-16   -15.008   -15.008     0.000     31.79
+H(0)          1.120e-35
+   H2              5.602e-36   5.603e-36   -35.252   -35.252     0.000     28.56
+O(0)          6.391e-15
+   O2              3.196e-15   3.196e-15   -14.495   -14.495     0.000     31.79
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(323 K,  59 atm)
 
-  CH4(g)         -102.84   -105.84   -2.99  CH4
+  CH4(g)         -103.87   -106.86   -2.99  CH4
   CO2(g)            1.65     -0.09   -1.74  CO2	 Pressure  58.9 atm, phi 0.763
-  H2(g)           -31.83    -35.00   -3.16  H2
+  H2(g)           -32.09    -35.25   -3.16  H2
   H2O(g)           -0.90     -0.01    0.90  H2O	 Pressure   0.2 atm, phi 0.583
-  O2(g)           -11.95    -15.01   -3.06  O2
+  O2(g)           -11.44    -14.50   -3.06  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -3312,17 +3717,17 @@ H2O(g)            -0.61   2.437e-01  0.514   1.139e-02   1.427e-02   2.881e-03
 ----------------------------Description of solution----------------------------
 
                                        pH  =   3.156      Charge balance
-                                       pe  =  12.723      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  50°C)  = 322
-                          Density (g/cm³)  =   0.99898
+                                       pe  =  12.907      Adjusted to redox equilibrium
+      Specific Conductance (uS/cm,  50oC)  = 349
+                          Density (g/cm3)  =   0.99898
                                Volume (L)  =   1.04261
-                        Viscosity (mPa s)  =   0.56971
+                        Viscosity (mPa s)  =   0.54813
                         Activity of water  =   0.984
                  Ionic strength (mol/kgw)  =   7.202e-04
                        Mass of water (kg)  =   9.997e-01
                  Total alkalinity (eq/kg)  =   1.217e-09
                        Total CO2 (mol/kg)  =   9.501e-01
-                         Temperature (°C)  =  50.00
+                         Temperature (oC)  =  50.00
                            Pressure (atm)  = 69.44
                   Electrical balance (eq)  =  -1.216e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
@@ -3333,32 +3738,32 @@ H2O(g)            -0.61   2.437e-01  0.514   1.139e-02   1.427e-02   2.881e-03
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
 
    H+              7.202e-04   6.986e-04    -3.143    -3.156    -0.013      0.00
    OH-             8.429e-11   8.164e-11   -10.074   -10.088    -0.014     -3.88
    H2O             5.551e+01   9.843e-01     1.744    -0.007     0.000     18.18
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -105.961  -105.961     0.000     37.37
+   CH4             0.000e+00   0.000e+00  -107.436  -107.436     0.000     37.37
 C(4)          9.501e-01
    CO2             8.899e-01   8.900e-01    -0.051    -0.051     0.000     35.58
    (CO2)2          2.973e-02   2.974e-02    -1.527    -1.527     0.000     71.17
    HCO3-           7.202e-04   6.979e-04    -3.143    -3.156    -0.014     25.83
    CO3-2           8.158e-11   7.195e-11   -10.088   -10.143    -0.055     -2.58
-H(0)          1.826e-35
-   H2              9.132e-36   9.134e-36   -35.039   -35.039     0.000     28.55
-O(0)          2.350e-15
-   O2              1.175e-15   1.175e-15   -14.930   -14.930     0.000     31.77
+H(0)          7.813e-36
+   H2              3.906e-36   3.907e-36   -35.408   -35.408     0.000     28.55
+O(0)          1.284e-14
+   O2              6.421e-15   6.422e-15   -14.192   -14.192     0.000     31.77
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(323 K,  69 atm)
 
-  CH4(g)         -102.96   -105.96   -3.00  CH4
+  CH4(g)         -104.43   -107.44   -3.00  CH4
   CO2(g)            1.70     -0.05   -1.75  CO2	 Pressure  69.2 atm, phi 0.724
-  H2(g)           -31.87    -35.04   -3.17  H2
+  H2(g)           -32.24    -35.41   -3.17  H2
   H2O(g)           -0.90     -0.01    0.90  H2O	 Pressure   0.2 atm, phi 0.514
-  O2(g)           -11.86    -14.93   -3.07  O2
+  O2(g)           -11.13    -14.19   -3.07  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -3407,17 +3812,17 @@ H2O(g)            -0.56   2.762e-01  0.456   1.427e-02   1.774e-02   3.477e-03
 ----------------------------Description of solution----------------------------
 
                                        pH  =   3.141      Charge balance
-                                       pe  =  12.654      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  50°C)  = 331
-                          Density (g/cm³)  =   0.99985
+                                       pe  =  12.977      Adjusted to redox equilibrium
+      Specific Conductance (uS/cm,  50oC)  = 359
+                          Density (g/cm3)  =   0.99985
                                Volume (L)  =   1.04438
-                        Viscosity (mPa s)  =   0.57126
+                        Viscosity (mPa s)  =   0.54831
                         Activity of water  =   0.983
                  Ionic strength (mol/kgw)  =   7.453e-04
                        Mass of water (kg)  =   9.997e-01
                  Total alkalinity (eq/kg)  =   1.221e-09
                        Total CO2 (mol/kg)  =   1.013e+00
-                         Temperature (°C)  =  50.00
+                         Temperature (oC)  =  50.00
                            Pressure (atm)  = 77.91
                   Electrical balance (eq)  =  -1.220e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
@@ -3428,32 +3833,32 @@ H2O(g)            -0.56   2.762e-01  0.456   1.427e-02   1.774e-02   3.477e-03
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
 
    H+              7.453e-04   7.226e-04    -3.128    -3.141    -0.013      0.00
    OH-             8.202e-11   7.941e-11   -10.086   -10.100    -0.014     -3.89
    H2O             5.551e+01   9.833e-01     1.744    -0.007     0.000     18.17
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -105.271  -105.271     0.000     37.38
+   CH4             0.000e+00   0.000e+00  -107.851  -107.851     0.000     37.38
 C(4)          1.013e+00
    CO2             9.448e-01   9.449e-01    -0.025    -0.025     0.000     35.58
    (CO2)2          3.351e-02   3.352e-02    -1.475    -1.475     0.000     71.15
    HCO3-           7.453e-04   7.219e-04    -3.128    -3.142    -0.014     25.86
    CO3-2           8.247e-11   7.259e-11   -10.084   -10.139    -0.055     -2.50
-H(0)          2.659e-35
-   H2              1.330e-35   1.330e-35   -34.876   -34.876     0.000     28.55
-O(0)          1.088e-15
-   O2              5.440e-16   5.441e-16   -15.264   -15.264     0.000     31.75
+H(0)          6.019e-36
+   H2              3.010e-36   3.010e-36   -35.521   -35.521     0.000     28.55
+O(0)          2.123e-14
+   O2              1.062e-14   1.062e-14   -13.974   -13.974     0.000     31.75
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(323 K,  78 atm)
 
-  CH4(g)         -102.26   -105.27   -3.01  CH4
+  CH4(g)         -104.84   -107.85   -3.01  CH4
   CO2(g)            1.73     -0.02   -1.76  CO2	 Pressure  77.6 atm, phi 0.693
-  H2(g)           -31.70    -34.88   -3.17  H2
+  H2(g)           -32.35    -35.52   -3.17  H2
   H2O(g)           -0.90     -0.01    0.89  H2O	 Pressure   0.3 atm, phi 0.456
-  O2(g)           -12.19    -15.26   -3.07  O2
+  O2(g)           -10.90    -13.97   -3.07  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -3502,53 +3907,53 @@ H2O(g)            -0.51   3.107e-01  0.407   1.774e-02   2.186e-02   4.119e-03
 ----------------------------Description of solution----------------------------
 
                                        pH  =   3.131      Charge balance
-                                       pe  =   2.402      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  50°C)  = 336
-                          Density (g/cm³)  =   1.00049
+                                       pe  =  13.010      Adjusted to redox equilibrium
+      Specific Conductance (uS/cm,  50oC)  = 367
+                          Density (g/cm3)  =   1.00049
                                Volume (L)  =   1.04551
-                        Viscosity (mPa s)  =   0.57234
+                        Viscosity (mPa s)  =   0.54846
                         Activity of water  =   0.983
                  Ionic strength (mol/kgw)  =   7.626e-04
                        Mass of water (kg)  =   9.996e-01
                  Total alkalinity (eq/kg)  =   1.221e-09
                        Total CO2 (mol/kg)  =   1.055e+00
-                         Temperature (°C)  =  50.00
+                         Temperature (oC)  =  50.00
                            Pressure (atm)  = 84.81
                   Electrical balance (eq)  =  -1.220e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  43
+                               Iterations  =  31
                                   Total H  = 1.109687e+02
                                   Total O  = 5.759384e+01
 
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
 
    H+              7.626e-04   7.391e-04    -3.118    -3.131    -0.014      0.00
    OH-             8.063e-11   7.803e-11   -10.094   -10.108    -0.014     -3.90
    H2O             5.551e+01   9.827e-01     1.744    -0.008     0.000     18.17
-C(-4)         6.907e-24
-   CH4             6.907e-24   6.908e-24   -23.161   -23.161     0.000     37.38
+C(-4)         0.000e+00
+   CH4             0.000e+00   0.000e+00  -108.026  -108.026     0.000     37.38
 C(4)          1.055e+00
    CO2             9.820e-01   9.821e-01    -0.008    -0.008     0.000     35.57
    (CO2)2          3.620e-02   3.621e-02    -1.441    -1.441     0.000     71.14
    HCO3-           7.626e-04   7.384e-04    -3.118    -3.132    -0.014     25.88
    CO3-2           8.319e-11   7.312e-11   -10.080   -10.136    -0.056     -2.44
-H(0)          8.826e-15
-   H2              4.413e-15   4.414e-15   -14.355   -14.355     0.000     28.55
-O(0)          0.000e+00
-   O2              0.000e+00   0.000e+00   -56.313   -56.313     0.000     31.74
+H(0)          5.362e-36
+   H2              2.681e-36   2.682e-36   -35.572   -35.572     0.000     28.55
+O(0)          2.635e-14
+   O2              1.318e-14   1.318e-14   -13.880   -13.880     0.000     31.74
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(323 K,  85 atm)
 
-  CH4(g)          -20.15    -23.16   -3.01  CH4
+  CH4(g)         -105.02   -108.03   -3.01  CH4
   CO2(g)            1.75     -0.01   -1.76  CO2	 Pressure  84.5 atm, phi 0.668
-  H2(g)           -11.18    -14.36   -3.18  H2
+  H2(g)           -32.40    -35.57   -3.18  H2
   H2O(g)           -0.90     -0.01    0.89  H2O	 Pressure   0.3 atm, phi 0.407
-  O2(g)           -53.24    -56.31   -3.07  O2
+  O2(g)           -10.81    -13.88   -3.07  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -3597,53 +4002,53 @@ H2O(g)            -0.46   3.475e-01  0.365   2.186e-02   2.666e-02   4.799e-03
 ----------------------------Description of solution----------------------------
 
                                        pH  =   3.125      Charge balance
-                                       pe  =  12.650      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  50°C)  = 340
-                          Density (g/cm³)  =   1.00098
+                                       pe  =  13.026      Adjusted to redox equilibrium
+      Specific Conductance (uS/cm,  50oC)  = 372
+                          Density (g/cm3)  =   1.00098
                                Volume (L)  =   1.04621
-                        Viscosity (mPa s)  =   0.57310
+                        Viscosity (mPa s)  =   0.54858
                         Activity of water  =   0.982
                  Ionic strength (mol/kgw)  =   7.747e-04
                        Mass of water (kg)  =   9.995e-01
                  Total alkalinity (eq/kg)  =   1.221e-09
                        Total CO2 (mol/kg)  =   1.085e+00
-                         Temperature (°C)  =  50.00
+                         Temperature (oC)  =  50.00
                            Pressure (atm)  = 90.49
                   Electrical balance (eq)  =  -1.220e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  54
+                               Iterations  =  34
                                   Total H  = 1.109591e+02
                                   Total O  = 5.764790e+01
 
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
 
    H+              7.747e-04   7.507e-04    -3.111    -3.125    -0.014      0.00
    OH-             7.974e-11   7.715e-11   -10.098   -10.113    -0.014     -3.90
    H2O             5.551e+01   9.822e-01     1.744    -0.008     0.000     18.16
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -105.082  -105.082     0.000     37.38
+   CH4             0.000e+00   0.000e+00  -108.092  -108.092     0.000     37.38
 C(4)          1.085e+00
    CO2             1.008e+00   1.008e+00     0.003     0.003     0.000     35.56
    (CO2)2          3.812e-02   3.813e-02    -1.419    -1.419     0.000     71.12
    HCO3-           7.747e-04   7.500e-04    -3.111    -3.125    -0.014     25.90
    CO3-2           8.376e-11   7.356e-11   -10.077   -10.133    -0.056     -2.39
-H(0)          2.889e-35
-   H2              1.445e-35   1.445e-35   -34.840   -34.840     0.000     28.54
-O(0)          8.968e-16
-   O2              4.484e-16   4.485e-16   -15.348   -15.348     0.000     31.72
+H(0)          5.107e-36
+   H2              2.553e-36   2.554e-36   -35.593   -35.593     0.000     28.54
+O(0)          2.871e-14
+   O2              1.435e-14   1.436e-14   -13.843   -13.843     0.000     31.72
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(323 K,  90 atm)
 
-  CH4(g)         -102.07   -105.08   -3.01  CH4
+  CH4(g)         -105.08   -108.09   -3.01  CH4
   CO2(g)            1.77      0.00   -1.76  CO2	 Pressure  90.1 atm, phi 0.648
-  H2(g)           -31.66    -34.84   -3.18  H2
+  H2(g)           -32.41    -35.59   -3.18  H2
   H2O(g)           -0.90     -0.01    0.89  H2O	 Pressure   0.3 atm, phi 0.365
-  O2(g)           -12.27    -15.35   -3.08  O2
+  O2(g)           -10.77    -13.84   -3.08  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -3692,17 +4097,17 @@ H2O(g)            -0.41   3.869e-01  0.329   2.666e-02   3.217e-02   5.510e-03
 ----------------------------Description of solution----------------------------
 
                                        pH  =   3.120      Charge balance
-                                       pe  =  12.901      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  50°C)  = 343
-                          Density (g/cm³)  =   1.00135
+                                       pe  =  13.039      Adjusted to redox equilibrium
+      Specific Conductance (uS/cm,  50oC)  = 376
+                          Density (g/cm3)  =   1.00135
                                Volume (L)  =   1.04665
-                        Viscosity (mPa s)  =   0.57368
+                        Viscosity (mPa s)  =   0.54868
                         Activity of water  =   0.982
                  Ionic strength (mol/kgw)  =   7.838e-04
                        Mass of water (kg)  =   9.994e-01
                  Total alkalinity (eq/kg)  =   1.221e-09
                        Total CO2 (mol/kg)  =   1.106e+00
-                         Temperature (°C)  =  50.00
+                         Temperature (oC)  =  50.00
                            Pressure (atm)  = 95.32
                   Electrical balance (eq)  =  -1.220e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
@@ -3713,32 +4118,32 @@ H2O(g)            -0.41   3.869e-01  0.329   2.666e-02   3.217e-02   5.510e-03
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
 
    H+              7.838e-04   7.594e-04    -3.106    -3.120    -0.014      0.00
    OH-             7.914e-11   7.655e-11   -10.102   -10.116    -0.014     -3.91
    H2O             5.551e+01   9.819e-01     1.744    -0.008     0.000     18.16
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -107.050  -107.050     0.000     37.39
+   CH4             0.000e+00   0.000e+00  -108.154  -108.154     0.000     37.39
 C(4)          1.106e+00
    CO2             1.026e+00   1.026e+00     0.011     0.011     0.000     35.56
    (CO2)2          3.954e-02   3.955e-02    -1.403    -1.403     0.000     71.11
    HCO3-           7.838e-04   7.586e-04    -3.106    -3.120    -0.014     25.92
    CO3-2           8.424e-11   7.393e-11   -10.074   -10.131    -0.057     -2.34
-H(0)          9.229e-36
-   H2              4.615e-36   4.615e-36   -35.336   -35.336     0.000     28.54
-O(0)          8.699e-15
-   O2              4.350e-15   4.351e-15   -14.362   -14.361     0.000     31.71
+H(0)          4.890e-36
+   H2              2.445e-36   2.445e-36   -35.612   -35.612     0.000     28.54
+O(0)          3.099e-14
+   O2              1.550e-14   1.550e-14   -13.810   -13.810     0.000     31.71
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(323 K,  95 atm)
 
-  CH4(g)         -104.03   -107.05   -3.02  CH4
+  CH4(g)         -105.14   -108.15   -3.02  CH4
   CO2(g)            1.78      0.01   -1.77  CO2	 Pressure  94.9 atm, phi 0.630
-  H2(g)           -32.16    -35.34   -3.18  H2
+  H2(g)           -32.43    -35.61   -3.18  H2
   H2O(g)           -0.90     -0.01    0.89  H2O	 Pressure   0.4 atm, phi 0.329
-  O2(g)           -11.28    -14.36   -3.08  O2
+  O2(g)           -10.73    -13.81   -3.08  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -3787,17 +4192,17 @@ H2O(g)            -0.37   4.298e-01  0.297   3.217e-02   3.841e-02   6.243e-03
 ----------------------------Description of solution----------------------------
 
                                        pH  =   3.116      Charge balance
-                                       pe  =  12.991      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  50°C)  = 346
-                          Density (g/cm³)  =   1.00168
+                                       pe  =  13.045      Adjusted to redox equilibrium
+      Specific Conductance (uS/cm,  50oC)  = 379
+                          Density (g/cm3)  =   1.00168
                                Volume (L)  =   1.04693
-                        Viscosity (mPa s)  =   0.57414
+                        Viscosity (mPa s)  =   0.54877
                         Activity of water  =   0.982
                  Ionic strength (mol/kgw)  =   7.911e-04
                        Mass of water (kg)  =   9.993e-01
                  Total alkalinity (eq/kg)  =   1.221e-09
                        Total CO2 (mol/kg)  =   1.123e+00
-                         Temperature (°C)  =  50.00
+                         Temperature (oC)  =  50.00
                            Pressure (atm)  = 99.75
                   Electrical balance (eq)  =  -1.220e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
@@ -3808,32 +4213,32 @@ H2O(g)            -0.37   4.298e-01  0.297   3.217e-02   3.841e-02   6.243e-03
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
 
    H+              7.911e-04   7.664e-04    -3.102    -3.116    -0.014      0.00
    OH-             7.869e-11   7.611e-11   -10.104   -10.119    -0.014     -3.91
    H2O             5.551e+01   9.816e-01     1.744    -0.008     0.000     18.16
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -107.730  -107.730     0.000     37.39
+   CH4             0.000e+00   0.000e+00  -108.160  -108.159     0.000     37.39
 C(4)          1.123e+00
    CO2             1.041e+00   1.041e+00     0.017     0.017     0.000     35.55
    (CO2)2          4.066e-02   4.067e-02    -1.391    -1.391     0.000     71.10
    HCO3-           7.911e-04   7.656e-04    -3.102    -3.116    -0.014     25.94
    CO3-2           8.468e-11   7.427e-11   -10.072   -10.129    -0.057     -2.30
-H(0)          6.199e-36
-   H2              3.100e-36   3.100e-36   -35.509   -35.509     0.000     28.54
-O(0)          1.910e-14
-   O2              9.552e-15   9.553e-15   -14.020   -14.020     0.000     31.70
+H(0)          4.840e-36
+   H2              2.420e-36   2.420e-36   -35.616   -35.616     0.000     28.54
+O(0)          3.134e-14
+   O2              1.567e-14   1.567e-14   -13.805   -13.805     0.000     31.70
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(323 K, 100 atm)
 
-  CH4(g)         -104.71   -107.73   -3.02  CH4
+  CH4(g)         -105.14   -108.16   -3.02  CH4
   CO2(g)            1.79      0.02   -1.77  CO2	 Pressure  99.3 atm, phi 0.615
-  H2(g)           -32.33    -35.51   -3.18  H2
+  H2(g)           -32.43    -35.62   -3.18  H2
   H2O(g)           -0.89     -0.01    0.89  H2O	 Pressure   0.4 atm, phi 0.297
-  O2(g)           -10.94    -14.02   -3.08  O2
+  O2(g)           -10.72    -13.80   -3.08  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -3882,17 +4287,17 @@ H2O(g)            -0.32   4.775e-01  0.268   3.841e-02   4.540e-02   6.987e-03
 ----------------------------Description of solution----------------------------
 
                                        pH  =   3.112      Charge balance
-                                       pe  =  12.971      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  50°C)  = 348
-                          Density (g/cm³)  =   1.00199
+                                       pe  =  13.061      Adjusted to redox equilibrium
+      Specific Conductance (uS/cm,  50oC)  = 382
+                          Density (g/cm3)  =   1.00199
                                Volume (L)  =   1.04712
-                        Viscosity (mPa s)  =   0.57456
+                        Viscosity (mPa s)  =   0.54887
                         Activity of water  =   0.981
                  Ionic strength (mol/kgw)  =   7.977e-04
                        Mass of water (kg)  =   9.992e-01
                  Total alkalinity (eq/kg)  =   1.221e-09
                        Total CO2 (mol/kg)  =   1.137e+00
-                         Temperature (°C)  =  50.00
+                         Temperature (oC)  =  50.00
                            Pressure (atm)  = 104.21
                   Electrical balance (eq)  =  -1.220e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
@@ -3903,32 +4308,32 @@ H2O(g)            -0.32   4.775e-01  0.268   3.841e-02   4.540e-02   6.987e-03
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
 
    H+              7.977e-04   7.726e-04    -3.098    -3.112    -0.014      0.00
    OH-             7.834e-11   7.576e-11   -10.106   -10.121    -0.015     -3.92
    H2O             5.551e+01   9.814e-01     1.744    -0.008     0.000     18.15
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -107.544  -107.544     0.000     37.39
+   CH4             0.000e+00   0.000e+00  -108.258  -108.258     0.000     37.39
 C(4)          1.137e+00
    CO2             1.053e+00   1.053e+00     0.023     0.023     0.000     35.55
    (CO2)2          4.165e-02   4.166e-02    -1.380    -1.380     0.000     71.09
    HCO3-           7.977e-04   7.718e-04    -3.098    -3.112    -0.014     25.96
    CO3-2           8.511e-11   7.462e-11   -10.070   -10.127    -0.057     -2.26
-H(0)          6.854e-36
-   H2              3.427e-36   3.428e-36   -35.465   -35.465     0.000     28.54
-O(0)          1.548e-14
-   O2              7.742e-15   7.744e-15   -14.111   -14.111     0.000     31.69
+H(0)          4.546e-36
+   H2              2.273e-36   2.273e-36   -35.643   -35.643     0.000     28.54
+O(0)          3.520e-14
+   O2              1.760e-14   1.760e-14   -13.754   -13.754     0.000     31.69
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(323 K, 104 atm)
 
-  CH4(g)         -104.52   -107.54   -3.02  CH4
+  CH4(g)         -105.23   -108.26   -3.02  CH4
   CO2(g)            1.79      0.02   -1.77  CO2	 Pressure 103.7 atm, phi 0.599
-  H2(g)           -32.28    -35.47   -3.18  H2
+  H2(g)           -32.46    -35.64   -3.18  H2
   H2O(g)           -0.89     -0.01    0.89  H2O	 Pressure   0.5 atm, phi 0.268
-  O2(g)           -11.03    -14.11   -3.08  O2
+  O2(g)           -10.67    -13.75   -3.08  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -3977,53 +4382,53 @@ H2O(g)            -0.27   5.320e-01  0.241   4.540e-02   5.313e-02   7.732e-03
 ----------------------------Description of solution----------------------------
 
                                        pH  =   3.109      Charge balance
-                                       pe  =  12.832      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  50°C)  = 350
-                          Density (g/cm³)  =   1.00231
+                                       pe  =  13.069      Adjusted to redox equilibrium
+      Specific Conductance (uS/cm,  50oC)  = 385
+                          Density (g/cm3)  =   1.00231
                                Volume (L)  =   1.04725
-                        Viscosity (mPa s)  =   0.57497
+                        Viscosity (mPa s)  =   0.54897
                         Activity of water  =   0.981
                  Ionic strength (mol/kgw)  =   8.043e-04
                        Mass of water (kg)  =   9.990e-01
                  Total alkalinity (eq/kg)  =   1.221e-09
                        Total CO2 (mol/kg)  =   1.151e+00
-                         Temperature (°C)  =  50.00
+                         Temperature (oC)  =  50.00
                            Pressure (atm)  = 109.16
                   Electrical balance (eq)  =  -1.220e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  37
+                               Iterations  =  33
                                   Total H  = 1.109062e+02
                                   Total O  = 5.775348e+01
 
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
 
    H+              8.043e-04   7.789e-04    -3.095    -3.109    -0.014      0.00
    OH-             7.802e-11   7.544e-11   -10.108   -10.122    -0.015     -3.92
    H2O             5.551e+01   9.811e-01     1.744    -0.008     0.000     18.15
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -106.401  -106.401     0.000     37.39
+   CH4             0.000e+00   0.000e+00  -108.292  -108.292     0.000     37.39
 C(4)          1.151e+00
    CO2             1.065e+00   1.065e+00     0.027     0.028     0.000     35.54
    (CO2)2          4.261e-02   4.262e-02    -1.371    -1.370     0.000     71.08
    HCO3-           8.043e-04   7.781e-04    -3.095    -3.109    -0.014     25.97
    CO3-2           8.560e-11   7.500e-11   -10.068   -10.125    -0.057     -2.22
-H(0)          1.315e-35
-   H2              6.574e-36   6.575e-36   -35.182   -35.182     0.000     28.54
-O(0)          4.165e-15
-   O2              2.083e-15   2.083e-15   -14.681   -14.681     0.000     31.68
+H(0)          4.428e-36
+   H2              2.214e-36   2.214e-36   -35.655   -35.655     0.000     28.54
+O(0)          3.672e-14
+   O2              1.836e-14   1.836e-14   -13.736   -13.736     0.000     31.68
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(323 K, 109 atm)
 
-  CH4(g)         -103.38   -106.40   -3.03  CH4
+  CH4(g)         -105.27   -108.29   -3.03  CH4
   CO2(g)            1.80      0.03   -1.77  CO2	 Pressure 108.6 atm, phi 0.583
-  H2(g)           -32.00    -35.18   -3.19  H2
+  H2(g)           -32.47    -35.65   -3.19  H2
   H2O(g)           -0.89     -0.01    0.88  H2O	 Pressure   0.5 atm, phi 0.241
-  O2(g)           -11.60    -14.68   -3.09  O2
+  O2(g)           -10.65    -13.74   -3.09  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -4072,17 +4477,17 @@ H2O(g)            -0.22   5.960e-01  0.216   5.313e-02   6.160e-02   8.464e-03
 ----------------------------Description of solution----------------------------
 
                                        pH  =   3.105      Charge balance
-                                       pe  =  12.852      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  50°C)  = 353
-                          Density (g/cm³)  =   1.00268
+                                       pe  =  13.064      Adjusted to redox equilibrium
+      Specific Conductance (uS/cm,  50oC)  = 388
+                          Density (g/cm3)  =   1.00268
                                Volume (L)  =   1.04734
-                        Viscosity (mPa s)  =   0.57542
+                        Viscosity (mPa s)  =   0.54910
                         Activity of water  =   0.981
                  Ionic strength (mol/kgw)  =   8.115e-04
                        Mass of water (kg)  =   9.989e-01
                  Total alkalinity (eq/kg)  =   1.222e-09
                        Total CO2 (mol/kg)  =   1.166e+00
-                         Temperature (°C)  =  50.00
+                         Temperature (oC)  =  50.00
                            Pressure (atm)  = 115.10
                   Electrical balance (eq)  =  -1.220e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
@@ -4093,32 +4498,32 @@ H2O(g)            -0.22   5.960e-01  0.216   5.313e-02   6.160e-02   8.464e-03
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
 
    H+              8.115e-04   7.858e-04    -3.091    -3.105    -0.014      0.00
    OH-             7.771e-11   7.513e-11   -10.110   -10.124    -0.015     -3.93
    H2O             5.551e+01   9.809e-01     1.744    -0.008     0.000     18.14
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -106.526  -106.526     0.000     37.40
+   CH4             0.000e+00   0.000e+00  -108.222  -108.222     0.000     37.40
 C(4)          1.166e+00
    CO2             1.078e+00   1.078e+00     0.033     0.033     0.000     35.54
    (CO2)2          4.362e-02   4.363e-02    -1.360    -1.360     0.000     71.07
    HCO3-           8.115e-04   7.850e-04    -3.091    -3.105    -0.014     25.99
    CO3-2           8.617e-11   7.547e-11   -10.065   -10.122    -0.058     -2.16
-H(0)          1.215e-35
-   H2              6.074e-36   6.075e-36   -35.217   -35.216     0.000     28.53
-O(0)          4.819e-15
-   O2              2.410e-15   2.410e-15   -14.618   -14.618     0.000     31.67
+H(0)          4.577e-36
+   H2              2.289e-36   2.289e-36   -35.640   -35.640     0.000     28.53
+O(0)          3.395e-14
+   O2              1.698e-14   1.698e-14   -13.770   -13.770     0.000     31.67
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(323 K, 115 atm)
 
-  CH4(g)         -103.50   -106.53   -3.03  CH4
+  CH4(g)         -105.19   -108.22   -3.03  CH4
   CO2(g)            1.81      0.03   -1.78  CO2	 Pressure 114.5 atm, phi 0.564
-  H2(g)           -32.03    -35.22   -3.19  H2
+  H2(g)           -32.45    -35.64   -3.19  H2
   H2O(g)           -0.89     -0.01    0.88  H2O	 Pressure   0.6 atm, phi 0.216
-  O2(g)           -11.53    -14.62   -3.09  O2
+  O2(g)           -10.68    -13.77   -3.09  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -4167,17 +4572,17 @@ H2O(g)            -0.17   6.730e-01  0.192   6.160e-02   7.077e-02   9.169e-03
 ----------------------------Description of solution----------------------------
 
                                        pH  =   3.100      Charge balance
-                                       pe  =  12.941      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  50°C)  = 356
-                          Density (g/cm³)  =   1.00313
+                                       pe  =  13.068      Adjusted to redox equilibrium
+      Specific Conductance (uS/cm,  50oC)  = 391
+                          Density (g/cm3)  =   1.00313
                                Volume (L)  =   1.04741
-                        Viscosity (mPa s)  =   0.57595
+                        Viscosity (mPa s)  =   0.54926
                         Activity of water  =   0.981
                  Ionic strength (mol/kgw)  =   8.198e-04
                        Mass of water (kg)  =   9.987e-01
                  Total alkalinity (eq/kg)  =   1.221e-09
                        Total CO2 (mol/kg)  =   1.182e+00
-                         Temperature (°C)  =  50.00
+                         Temperature (oC)  =  50.00
                            Pressure (atm)  = 122.58
                   Electrical balance (eq)  =  -1.220e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
@@ -4188,32 +4593,32 @@ H2O(g)            -0.17   6.730e-01  0.192   6.160e-02   7.077e-02   9.169e-03
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
 
    H+              8.198e-04   7.938e-04    -3.086    -3.100    -0.014      0.00
    OH-             7.740e-11   7.482e-11   -10.111   -10.126    -0.015     -3.93
    H2O             5.551e+01   9.806e-01     1.744    -0.008     0.000     18.14
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -107.201  -107.201     0.000     37.40
+   CH4             0.000e+00   0.000e+00  -108.217  -108.216     0.000     37.40
 C(4)          1.182e+00
    CO2             1.092e+00   1.092e+00     0.038     0.038     0.000     35.53
    (CO2)2          4.476e-02   4.477e-02    -1.349    -1.349     0.000     71.05
    HCO3-           8.198e-04   7.930e-04    -3.086    -3.101    -0.014     26.02
    CO3-2           8.689e-11   7.606e-11   -10.061   -10.119    -0.058     -2.10
-H(0)          8.166e-36
-   H2              4.083e-36   4.084e-36   -35.389   -35.389     0.000     28.53
-O(0)          1.051e-14
-   O2              5.253e-15   5.254e-15   -14.280   -14.280     0.000     31.65
+H(0)          4.551e-36
+   H2              2.275e-36   2.276e-36   -35.643   -35.643     0.000     28.53
+O(0)          3.382e-14
+   O2              1.691e-14   1.691e-14   -13.772   -13.772     0.000     31.65
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(323 K, 123 atm)
 
-  CH4(g)         -104.17   -107.20   -3.03  CH4
+  CH4(g)         -105.18   -108.22   -3.03  CH4
   CO2(g)            1.82      0.04   -1.78  CO2	 Pressure 121.9 atm, phi 0.542
-  H2(g)           -32.20    -35.39   -3.19  H2
+  H2(g)           -32.45    -35.64   -3.19  H2
   H2O(g)           -0.89     -0.01    0.88  H2O	 Pressure   0.7 atm, phi 0.192
-  O2(g)           -11.19    -14.28   -3.09  O2
+  O2(g)           -10.68    -13.77   -3.09  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -4262,17 +4667,17 @@ H2O(g)            -0.12   7.673e-01  0.170   7.077e-02   8.060e-02   9.828e-03
 ----------------------------Description of solution----------------------------
 
                                        pH  =   3.095      Charge balance
-                                       pe  =  13.004      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  50°C)  = 359
-                          Density (g/cm³)  =   1.00368
+                                       pe  =  13.123      Adjusted to redox equilibrium
+      Specific Conductance (uS/cm,  50oC)  = 396
+                          Density (g/cm3)  =   1.00368
                                Volume (L)  =   1.04745
-                        Viscosity (mPa s)  =   0.57656
+                        Viscosity (mPa s)  =   0.54946
                         Activity of water  =   0.980
                  Ionic strength (mol/kgw)  =   8.298e-04
                        Mass of water (kg)  =   9.985e-01
                  Total alkalinity (eq/kg)  =   1.222e-09
                        Total CO2 (mol/kg)  =   1.201e+00
-                         Temperature (°C)  =  50.00
+                         Temperature (oC)  =  50.00
                            Pressure (atm)  = 132.16
                   Electrical balance (eq)  =  -1.220e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
@@ -4283,32 +4688,32 @@ H2O(g)            -0.12   7.673e-01  0.170   7.077e-02   8.060e-02   9.828e-03
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
 
    H+              8.298e-04   8.033e-04    -3.081    -3.095    -0.014      0.00
    OH-             7.709e-11   7.451e-11   -10.113   -10.128    -0.015     -3.94
    H2O             5.551e+01   9.804e-01     1.744    -0.009     0.000     18.13
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -107.663  -107.662     0.000     37.41
+   CH4             0.000e+00   0.000e+00  -108.618  -108.618     0.000     37.41
 C(4)          1.201e+00
    CO2             1.108e+00   1.108e+00     0.044     0.044     0.000     35.52
    (CO2)2          4.606e-02   4.607e-02    -1.337    -1.337     0.000     71.03
    HCO3-           8.298e-04   8.024e-04    -3.081    -3.096    -0.015     26.06
    CO3-2           8.782e-11   7.681e-11   -10.056   -10.115    -0.058     -2.01
-H(0)          6.194e-36
-   H2              3.097e-36   3.098e-36   -35.509   -35.509     0.000     28.53
-O(0)          1.790e-14
-   O2              8.951e-15   8.953e-15   -14.048   -14.048     0.000     31.63
+H(0)          3.575e-36
+   H2              1.787e-36   1.788e-36   -35.748   -35.748     0.000     28.53
+O(0)          5.376e-14
+   O2              2.688e-14   2.688e-14   -13.571   -13.571     0.000     31.63
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(323 K, 132 atm)
 
-  CH4(g)         -104.62   -107.66   -3.04  CH4
+  CH4(g)         -105.58   -108.62   -3.04  CH4
   CO2(g)            1.83      0.04   -1.79  CO2	 Pressure 131.4 atm, phi 0.516
-  H2(g)           -32.31    -35.51   -3.20  H2
+  H2(g)           -32.55    -35.75   -3.20  H2
   H2O(g)           -0.89     -0.01    0.88  H2O	 Pressure   0.8 atm, phi 0.170
-  O2(g)           -10.95    -14.05   -3.10  O2
+  O2(g)           -10.47    -13.57   -3.10  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -4357,17 +4762,17 @@ H2O(g)            -0.05   8.845e-01  0.148   8.060e-02   9.102e-02   1.042e-02
 ----------------------------Description of solution----------------------------
 
                                        pH  =   3.089      Charge balance
-                                       pe  =  13.053      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  50°C)  = 363
-                          Density (g/cm³)  =   1.00438
+                                       pe  =  13.132      Adjusted to redox equilibrium
+      Specific Conductance (uS/cm,  50oC)  = 401
+                          Density (g/cm3)  =   1.00438
                                Volume (L)  =   1.04745
-                        Viscosity (mPa s)  =   0.57730
+                        Viscosity (mPa s)  =   0.54972
                         Activity of water  =   0.980
                  Ionic strength (mol/kgw)  =   8.417e-04
                        Mass of water (kg)  =   9.983e-01
                  Total alkalinity (eq/kg)  =   1.222e-09
                        Total CO2 (mol/kg)  =   1.221e+00
-                         Temperature (°C)  =  50.00
+                         Temperature (oC)  =  50.00
                            Pressure (atm)  = 144.52
                   Electrical balance (eq)  =  -1.220e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
@@ -4378,32 +4783,32 @@ H2O(g)            -0.05   8.845e-01  0.148   8.060e-02   9.102e-02   1.042e-02
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
 
    H+              8.417e-04   8.147e-04    -3.075    -3.089    -0.014      0.00
    OH-             7.679e-11   7.420e-11   -10.115   -10.130    -0.015     -3.96
    H2O             5.551e+01   9.800e-01     1.744    -0.009     0.000     18.12
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -108.005  -108.005     0.000     37.41
+   CH4             0.000e+00   0.000e+00  -108.636  -108.636     0.000     37.41
 C(4)          1.221e+00
    CO2             1.125e+00   1.126e+00     0.051     0.051     0.000     35.50
    (CO2)2          4.756e-02   4.757e-02    -1.323    -1.323     0.000     71.01
    HCO3-           8.417e-04   8.138e-04    -3.075    -3.089    -0.015     26.10
    CO3-2           8.902e-11   7.780e-11   -10.051   -10.109    -0.059     -1.91
-H(0)          5.019e-36
-   H2              2.510e-36   2.510e-36   -35.600   -35.600     0.000     28.52
-O(0)          2.659e-14
-   O2              1.330e-14   1.330e-14   -13.876   -13.876     0.000     31.61
+H(0)          3.491e-36
+   H2              1.746e-36   1.746e-36   -35.758   -35.758     0.000     28.52
+O(0)          5.496e-14
+   O2              2.748e-14   2.749e-14   -13.561   -13.561     0.000     31.61
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(323 K, 145 atm)
 
-  CH4(g)         -104.96   -108.01   -3.05  CH4
+  CH4(g)         -105.59   -108.64   -3.05  CH4
   CO2(g)            1.85      0.05   -1.79  CO2	 Pressure 143.6 atm, phi 0.488
-  H2(g)           -32.40    -35.60   -3.20  H2
+  H2(g)           -32.55    -35.76   -3.20  H2
   H2O(g)           -0.88     -0.01    0.87  H2O	 Pressure   0.9 atm, phi 0.148
-  O2(g)           -10.77    -13.88   -3.10  O2
+  O2(g)           -10.46    -13.56   -3.10  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -4452,17 +4857,17 @@ H2O(g)             0.01   1.031e+00  0.129   9.102e-02   1.020e-01   1.094e-02
 ----------------------------Description of solution----------------------------
 
                                        pH  =   3.082      Charge balance
-                                       pe  =  12.930      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  50°C)  = 368
-                          Density (g/cm³)  =   1.00524
+                                       pe  =  13.118      Adjusted to redox equilibrium
+      Specific Conductance (uS/cm,  50oC)  = 408
+                          Density (g/cm3)  =   1.00524
                                Volume (L)  =   1.04738
-                        Viscosity (mPa s)  =   0.57819
+                        Viscosity (mPa s)  =   0.55006
                         Activity of water  =   0.980
                  Ionic strength (mol/kgw)  =   8.561e-04
                        Mass of water (kg)  =   9.981e-01
                  Total alkalinity (eq/kg)  =   1.218e-09
                        Total CO2 (mol/kg)  =   1.245e+00
-                         Temperature (°C)  =  50.00
+                         Temperature (oC)  =  50.00
                            Pressure (atm)  = 160.38
                   Electrical balance (eq)  =  -1.216e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
@@ -4473,32 +4878,32 @@ H2O(g)             0.01   1.031e+00  0.129   9.102e-02   1.020e-01   1.094e-02
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
 
    H+              8.561e-04   8.285e-04    -3.067    -3.082    -0.014      0.00
    OH-             7.651e-11   7.391e-11   -10.116   -10.131    -0.015     -3.97
    H2O             5.551e+01   9.797e-01     1.744    -0.009     0.000     18.11
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -106.970  -106.970     0.000     37.42
+   CH4             0.000e+00   0.000e+00  -108.474  -108.474     0.000     37.42
 C(4)          1.245e+00
    CO2             1.146e+00   1.146e+00     0.059     0.059     0.000     35.49
    (CO2)2          4.929e-02   4.930e-02    -1.307    -1.307     0.000     70.97
    HCO3-           8.561e-04   8.276e-04    -3.067    -3.082    -0.015     26.16
    CO3-2           9.056e-11   7.907e-11   -10.043   -10.102    -0.059     -1.77
-H(0)          8.964e-36
-   H2              4.482e-36   4.483e-36   -35.349   -35.348     0.000     28.51
-O(0)          8.076e-15
-   O2              4.038e-15   4.039e-15   -14.394   -14.394     0.000     31.58
+H(0)          3.772e-36
+   H2              1.886e-36   1.886e-36   -35.724   -35.724     0.000     28.51
+O(0)          4.561e-14
+   O2              2.280e-14   2.281e-14   -13.642   -13.642     0.000     31.58
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(323 K, 160 atm)
 
-  CH4(g)         -103.91   -106.97   -3.06  CH4
+  CH4(g)         -105.42   -108.47   -3.06  CH4
   CO2(g)            1.86      0.06   -1.80  CO2	 Pressure 159.3 atm, phi 0.457
-  H2(g)           -32.14    -35.35   -3.21  H2
+  H2(g)           -32.51    -35.72   -3.21  H2
   H2O(g)           -0.88     -0.01    0.87  H2O	 Pressure   1.0 atm, phi 0.129
-  O2(g)           -11.28    -14.39   -3.11  O2
+  O2(g)           -10.53    -13.64   -3.11  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -4547,17 +4952,17 @@ H2O(g)             0.08   1.215e+00  0.111   1.020e-01   1.133e-01   1.134e-02
 ----------------------------Description of solution----------------------------
 
                                        pH  =   3.073      Charge balance
-                                       pe  =  12.959      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  50°C)  = 375
-                          Density (g/cm³)  =   1.00631
+                                       pe  =  13.159      Adjusted to redox equilibrium
+      Specific Conductance (uS/cm,  50oC)  = 416
+                          Density (g/cm3)  =   1.00631
                                Volume (L)  =   1.04724
-                        Viscosity (mPa s)  =   0.57925
+                        Viscosity (mPa s)  =   0.55049
                         Activity of water  =   0.979
                  Ionic strength (mol/kgw)  =   8.735e-04
                        Mass of water (kg)  =   9.979e-01
                  Total alkalinity (eq/kg)  =   1.218e-09
                        Total CO2 (mol/kg)  =   1.272e+00
-                         Temperature (°C)  =  50.00
+                         Temperature (oC)  =  50.00
                            Pressure (atm)  = 180.60
                   Electrical balance (eq)  =  -1.216e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
@@ -4568,32 +4973,32 @@ H2O(g)             0.08   1.215e+00  0.111   1.020e-01   1.133e-01   1.134e-02
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
 
    H+              8.735e-04   8.451e-04    -3.059    -3.073    -0.014      0.00
    OH-             7.627e-11   7.366e-11   -10.118   -10.133    -0.015     -3.99
    H2O             5.551e+01   9.792e-01     1.744    -0.009     0.000     18.09
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -107.134  -107.134     0.000     37.43
+   CH4             0.000e+00   0.000e+00  -108.733  -108.733     0.000     37.43
 C(4)          1.272e+00
    CO2             1.169e+00   1.169e+00     0.068     0.068     0.000     35.47
    (CO2)2          5.130e-02   5.131e-02    -1.290    -1.290     0.000     70.93
    HCO3-           8.735e-04   8.441e-04    -3.059    -3.074    -0.015     26.23
    CO3-2           9.255e-11   8.072e-11   -10.034   -10.093    -0.059     -1.59
-H(0)          7.998e-36
-   H2              3.999e-36   4.000e-36   -35.398   -35.398     0.000     28.51
-O(0)          9.740e-15
-   O2              4.870e-15   4.871e-15   -14.312   -14.312     0.000     31.53
+H(0)          3.186e-36
+   H2              1.593e-36   1.593e-36   -35.798   -35.798     0.000     28.51
+O(0)          6.139e-14
+   O2              3.069e-14   3.070e-14   -13.513   -13.513     0.000     31.53
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(323 K, 181 atm)
 
-  CH4(g)         -104.06   -107.13   -3.07  CH4
+  CH4(g)         -105.66   -108.73   -3.07  CH4
   CO2(g)            1.88      0.07   -1.82  CO2	 Pressure 179.4 atm, phi 0.426
-  H2(g)           -32.18    -35.40   -3.22  H2
+  H2(g)           -32.58    -35.80   -3.22  H2
   H2O(g)           -0.87     -0.01    0.86  H2O	 Pressure   1.2 atm, phi 0.111
-  O2(g)           -11.19    -14.31   -3.12  O2
+  O2(g)           -10.39    -13.51   -3.12  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -4642,17 +5047,17 @@ H2O(g)             0.16   1.445e+00  0.095   1.133e-01   1.249e-01   1.161e-02
 ----------------------------Description of solution----------------------------
 
                                        pH  =   3.063      Charge balance
-                                       pe  =  13.006      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  50°C)  = 382
-                          Density (g/cm³)  =   1.00763
+                                       pe  =  13.170      Adjusted to redox equilibrium
+      Specific Conductance (uS/cm,  50oC)  = 425
+                          Density (g/cm3)  =   1.00763
                                Volume (L)  =   1.04697
-                        Viscosity (mPa s)  =   0.58051
+                        Viscosity (mPa s)  =   0.55104
                         Activity of water  =   0.979
                  Ionic strength (mol/kgw)  =   8.944e-04
                        Mass of water (kg)  =   9.977e-01
                  Total alkalinity (eq/kg)  =   1.218e-09
                        Total CO2 (mol/kg)  =   1.303e+00
-                         Temperature (°C)  =  50.00
+                         Temperature (oC)  =  50.00
                            Pressure (atm)  = 206.19
                   Electrical balance (eq)  =  -1.216e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
@@ -4663,32 +5068,32 @@ H2O(g)             0.16   1.445e+00  0.095   1.133e-01   1.249e-01   1.161e-02
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
 
    H+              8.944e-04   8.650e-04    -3.048    -3.063    -0.015      0.00
    OH-             7.611e-11   7.347e-11   -10.119   -10.134    -0.015     -4.02
    H2O             5.551e+01   9.787e-01     1.744    -0.009     0.000     18.07
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -107.434  -107.434     0.000     37.44
+   CH4             0.000e+00   0.000e+00  -108.750  -108.750     0.000     37.44
 C(4)          1.303e+00
    CO2             1.195e+00   1.195e+00     0.077     0.077     0.000     35.44
    (CO2)2          5.359e-02   5.360e-02    -1.271    -1.271     0.000     70.88
    HCO3-           8.944e-04   8.641e-04    -3.048    -3.063    -0.015     26.32
    CO3-2           9.511e-11   8.283e-11   -10.022   -10.082    -0.060     -1.38
-H(0)          6.572e-36
-   H2              3.286e-36   3.287e-36   -35.483   -35.483     0.000     28.49
-O(0)          1.370e-14
-   O2              6.852e-15   6.853e-15   -14.164   -14.164     0.000     31.48
+H(0)          3.080e-36
+   H2              1.540e-36   1.540e-36   -35.812   -35.812     0.000     28.49
+O(0)          6.240e-14
+   O2              3.120e-14   3.121e-14   -13.506   -13.506     0.000     31.48
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(323 K, 206 atm)
 
-  CH4(g)         -104.35   -107.43   -3.09  CH4
+  CH4(g)         -105.67   -108.75   -3.09  CH4
   CO2(g)            1.91      0.08   -1.83  CO2	 Pressure 204.7 atm, phi 0.394
-  H2(g)           -32.25    -35.48   -3.23  H2
+  H2(g)           -32.58    -35.81   -3.23  H2
   H2O(g)           -0.86     -0.01    0.86  H2O	 Pressure   1.4 atm, phi 0.095
-  O2(g)           -11.03    -14.16   -3.14  O2
+  O2(g)           -10.37    -13.51   -3.14  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -4737,17 +5142,17 @@ H2O(g)             0.24   1.731e+00  0.081   1.249e-01   1.366e-01   1.171e-02
 ----------------------------Description of solution----------------------------
 
                                        pH  =   3.051      Charge balance
-                                       pe  =  13.077      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  50°C)  = 392
-                          Density (g/cm³)  =   1.00924
+                                       pe  =  13.198      Adjusted to redox equilibrium
+      Specific Conductance (uS/cm,  50oC)  = 437
+                          Density (g/cm3)  =   1.00924
                                Volume (L)  =   1.04656
-                        Viscosity (mPa s)  =   0.58202
+                        Viscosity (mPa s)  =   0.55174
                         Activity of water  =   0.978
                  Ionic strength (mol/kgw)  =   9.196e-04
                        Mass of water (kg)  =   9.975e-01
-                 Total alkalinity (eq/kg)  =   1.218e-09
+                 Total alkalinity (eq/kg)  =   1.219e-09
                        Total CO2 (mol/kg)  =   1.337e+00
-                         Temperature (°C)  =  50.00
+                         Temperature (oC)  =  50.00
                            Pressure (atm)  = 238.31
                   Electrical balance (eq)  =  -1.215e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
@@ -4758,32 +5163,32 @@ H2O(g)             0.24   1.731e+00  0.081   1.249e-01   1.366e-01   1.171e-02
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
 
    H+              9.196e-04   8.890e-04    -3.036    -3.051    -0.015      0.00
    OH-             7.605e-11   7.339e-11   -10.119   -10.134    -0.015     -4.04
    H2O             5.551e+01   9.782e-01     1.744    -0.010     0.000     18.05
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -107.915  -107.915     0.000     37.46
+   CH4             0.000e+00   0.000e+00  -108.887  -108.887     0.000     37.46
 C(4)          1.337e+00
    CO2             1.223e+00   1.224e+00     0.088     0.088     0.000     35.41
    (CO2)2          5.620e-02   5.621e-02    -1.250    -1.250     0.000     70.81
    HCO3-           9.196e-04   8.880e-04    -3.036    -3.052    -0.015     26.43
    CO3-2           9.837e-11   8.553e-11   -10.007   -10.068    -0.061     -1.11
-H(0)          4.838e-36
-   H2              2.419e-36   2.419e-36   -35.616   -35.616     0.000     28.48
-O(0)          2.372e-14
-   O2              1.186e-14   1.186e-14   -13.926   -13.926     0.000     31.42
+H(0)          2.766e-36
+   H2              1.383e-36   1.383e-36   -35.859   -35.859     0.000     28.48
+O(0)          7.258e-14
+   O2              3.629e-14   3.630e-14   -13.440   -13.440     0.000     31.42
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(323 K, 238 atm)
 
-  CH4(g)         -104.81   -107.92   -3.10  CH4
+  CH4(g)         -105.78   -108.89   -3.10  CH4
   CO2(g)            1.94      0.09   -1.85  CO2	 Pressure 236.6 atm, phi 0.365
-  H2(g)           -32.37    -35.62   -3.25  H2
+  H2(g)           -32.61    -35.86   -3.25  H2
   H2O(g)           -0.86     -0.01    0.85  H2O	 Pressure   1.7 atm, phi 0.081
-  O2(g)           -10.77    -13.93   -3.15  O2
+  O2(g)           -10.29    -13.44   -3.15  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -4832,17 +5237,17 @@ H2O(g)             0.32   2.086e+00  0.069   1.366e-01   1.482e-01   1.162e-02
 ----------------------------Description of solution----------------------------
 
                                        pH  =   3.037      Charge balance
-                                       pe  =  13.058      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  50°C)  = 403
-                          Density (g/cm³)  =   1.01120
+                                       pe  =  13.225      Adjusted to redox equilibrium
+      Specific Conductance (uS/cm,  50oC)  = 451
+                          Density (g/cm3)  =   1.01120
                                Volume (L)  =   1.04594
-                        Viscosity (mPa s)  =   0.58381
+                        Viscosity (mPa s)  =   0.55262
                         Activity of water  =   0.978
                  Ionic strength (mol/kgw)  =   9.498e-04
                        Mass of water (kg)  =   9.973e-01
                  Total alkalinity (eq/kg)  =   1.219e-09
                        Total CO2 (mol/kg)  =   1.374e+00
-                         Temperature (°C)  =  50.00
+                         Temperature (oC)  =  50.00
                            Pressure (atm)  = 278.39
                   Electrical balance (eq)  =  -1.215e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
@@ -4853,32 +5258,32 @@ H2O(g)             0.32   2.086e+00  0.069   1.366e-01   1.482e-01   1.162e-02
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
 
    H+              9.498e-04   9.178e-04    -3.022    -3.037    -0.015      0.00
    OH-             7.616e-11   7.346e-11   -10.118   -10.134    -0.016     -4.08
    H2O             5.551e+01   9.776e-01     1.744    -0.010     0.000     18.02
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -107.667  -107.667     0.000     37.48
+   CH4             0.000e+00   0.000e+00  -109.005  -109.005     0.000     37.48
 C(4)          1.374e+00
    CO2             1.255e+00   1.255e+00     0.099     0.099     0.000     35.37
    (CO2)2          5.915e-02   5.916e-02    -1.228    -1.228     0.000     70.73
    HCO3-           9.498e-04   9.167e-04    -3.022    -3.038    -0.015     26.56
    CO3-2           1.025e-10   8.898e-11    -9.989   -10.051    -0.062     -0.79
-H(0)          5.390e-36
-   H2              2.695e-36   2.695e-36   -35.569   -35.569     0.000     28.46
-O(0)          1.765e-14
-   O2              8.823e-15   8.825e-15   -14.054   -14.054     0.000     31.34
+H(0)          2.494e-36
+   H2              1.247e-36   1.247e-36   -35.904   -35.904     0.000     28.46
+O(0)          8.242e-14
+   O2              4.121e-14   4.122e-14   -13.385   -13.385     0.000     31.34
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(323 K, 278 atm)
 
-  CH4(g)         -104.54   -107.67   -3.13  CH4
+  CH4(g)         -105.88   -109.01   -3.13  CH4
   CO2(g)            1.97      0.10   -1.87  CO2	 Pressure 276.3 atm, phi 0.338
-  H2(g)           -32.30    -35.57   -3.27  H2
+  H2(g)           -32.64    -35.90   -3.27  H2
   H2O(g)           -0.84     -0.01    0.83  H2O	 Pressure   2.1 atm, phi 0.069
-  O2(g)           -10.88    -14.05   -3.17  O2
+  O2(g)           -10.21    -13.38   -3.17  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -4934,53 +5339,53 @@ H2O(g)             0.40   2.523e+00  0.059   1.482e-01   1.595e-01   1.130e-02
 ----------------------------Description of solution----------------------------
 
                                        pH  =   3.021      Charge balance
-                                       pe  =  14.519      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  50°C)  = 417
-                          Density (g/cm³)  =   1.01357
+                                       pe  =  14.328      Adjusted to redox equilibrium
+      Specific Conductance (uS/cm,  50oC)  = 467
+                          Density (g/cm3)  =   1.01357
                                Volume (L)  =   1.04507
-                        Viscosity (mPa s)  =   0.58594
+                        Viscosity (mPa s)  =   0.55373
                         Activity of water  =   0.977
                  Ionic strength (mol/kgw)  =   9.860e-04
                        Mass of water (kg)  =   9.971e-01
                  Total alkalinity (eq/kg)  =   1.219e-09
                        Total CO2 (mol/kg)  =   1.416e+00
-                         Temperature (°C)  =  50.00
+                         Temperature (oC)  =  50.00
                            Pressure (atm)  = 328.12
                   Electrical balance (eq)  =  -1.215e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  43 (144 overall)
+                               Iterations  =  37 (138 overall)
                                   Total H  = 1.106934e+02
                                   Total O  = 5.816996e+01
 
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
 
    H+              9.860e-04   9.524e-04    -3.006    -3.021    -0.015      0.00
    OH-             7.650e-11   7.375e-11   -10.116   -10.132    -0.016     -4.12
    H2O             5.551e+01   9.770e-01     1.744    -0.010     0.000     17.98
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -119.243  -119.243     0.000     37.50
+   CH4             0.000e+00   0.000e+00  -117.715  -117.715     0.000     37.50
 C(4)          1.416e+00
    CO2             1.290e+00   1.290e+00     0.111     0.111     0.000     35.32
    (CO2)2          6.246e-02   6.248e-02    -1.204    -1.204     0.000     70.63
    HCO3-           9.860e-04   9.512e-04    -3.006    -3.022    -0.016     26.72
    CO3-2           1.078e-10   9.339e-11    -9.967   -10.030    -0.062     -0.39
-H(0)          6.592e-39
-   H2              3.296e-39   3.297e-39   -38.482   -38.482     0.000     28.45
-O(0)          1.069e-08
-   O2              5.344e-09   5.345e-09    -8.272    -8.272     0.000     31.25
+H(0)          1.589e-38
+   H2              7.944e-39   7.946e-39   -38.100   -38.100     0.000     28.45
+O(0)          1.840e-09
+   O2              9.201e-10   9.203e-10    -9.036    -9.036     0.000     31.25
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(323 K, 328 atm)
 
-  CH4(g)         -116.08   -119.24   -3.16  CH4
+  CH4(g)         -114.55   -117.71   -3.16  CH4
   CO2(g)            2.01      0.11   -1.90  CO2	 Pressure 325.6 atm, phi 0.315
-  H2(g)           -35.19    -38.48   -3.29  H2
+  H2(g)           -34.81    -38.10   -3.29  H2
   H2O(g)           -0.83     -0.01    0.82  H2O	 Pressure   2.5 atm, phi 0.059
-  O2(g)            -5.07     -8.27   -3.20  O2
+  O2(g)            -5.84     -9.04   -3.20  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -5036,17 +5441,17 @@ H2O(g)             0.48   3.055e+00  0.050   1.595e-01   1.702e-01   1.071e-02
 ----------------------------Description of solution----------------------------
 
                                        pH  =   3.003      Charge balance
-                                       pe  =  14.536      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  50°C)  = 433
-                          Density (g/cm³)  =   1.01643
+                                       pe  =  14.345      Adjusted to redox equilibrium
+      Specific Conductance (uS/cm,  50oC)  = 488
+                          Density (g/cm3)  =   1.01643
                                Volume (L)  =   1.04387
-                        Viscosity (mPa s)  =   0.58847
+                        Viscosity (mPa s)  =   0.55513
                         Activity of water  =   0.976
                  Ionic strength (mol/kgw)  =   1.030e-03
                        Mass of water (kg)  =   9.969e-01
                  Total alkalinity (eq/kg)  =   1.219e-09
                        Total CO2 (mol/kg)  =   1.461e+00
-                         Temperature (°C)  =  50.00
+                         Temperature (oC)  =  50.00
                            Pressure (atm)  = 389.62
                   Electrical balance (eq)  =  -1.215e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
@@ -5057,32 +5462,32 @@ H2O(g)             0.48   3.055e+00  0.050   1.595e-01   1.702e-01   1.071e-02
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
 
    H+              1.030e-03   9.938e-04    -2.987    -3.003    -0.015      0.00
    OH-             7.716e-11   7.434e-11   -10.113   -10.129    -0.016     -4.17
    H2O             5.551e+01   9.763e-01     1.744    -0.010     0.000     17.94
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -119.260  -119.260     0.000     37.52
+   CH4             0.000e+00   0.000e+00  -117.732  -117.732     0.000     37.52
 C(4)          1.461e+00
    CO2             1.327e+00   1.328e+00     0.123     0.123     0.000     35.26
    (CO2)2          6.615e-02   6.616e-02    -1.179    -1.179     0.000     70.51
    HCO3-           1.030e-03   9.926e-04    -2.987    -3.003    -0.016     26.91
    CO3-2           1.147e-10   9.905e-11    -9.941   -10.004    -0.064      0.08
-H(0)          6.203e-39
-   H2              3.102e-39   3.102e-39   -38.508   -38.508     0.000     28.42
-O(0)          1.069e-08
-   O2              5.345e-09   5.346e-09    -8.272    -8.272     0.000     31.14
+H(0)          1.495e-38
+   H2              7.475e-39   7.477e-39   -38.126   -38.126     0.000     28.42
+O(0)          1.840e-09
+   O2              9.202e-10   9.205e-10    -9.036    -9.036     0.000     31.14
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(323 K, 390 atm)
 
-  CH4(g)         -116.06   -119.26   -3.20  CH4
+  CH4(g)         -114.53   -117.73   -3.20  CH4
   CO2(g)            2.06      0.12   -1.94  CO2	 Pressure 386.6 atm, phi 0.296
-  H2(g)           -35.19    -38.51   -3.32  H2
+  H2(g)           -34.81    -38.13   -3.32  H2
   H2O(g)           -0.81     -0.01    0.80  H2O	 Pressure   3.1 atm, phi 0.050
-  O2(g)            -5.04     -8.27   -3.23  O2
+  O2(g)            -5.81     -9.04   -3.23  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -5138,17 +5543,17 @@ H2O(g)             0.57   3.696e+00  0.044   1.702e-01   1.801e-01   9.820e-03
 ----------------------------Description of solution----------------------------
 
                                        pH  =   2.981      Charge balance
-                                       pe  =  14.556      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  50°C)  = 453
-                          Density (g/cm³)  =   1.01986
+                                       pe  =  14.365      Adjusted to redox equilibrium
+      Specific Conductance (uS/cm,  50oC)  = 512
+                          Density (g/cm3)  =   1.01986
                                Volume (L)  =   1.04226
-                        Viscosity (mPa s)  =   0.59150
+                        Viscosity (mPa s)  =   0.55689
                         Activity of water  =   0.976
                  Ionic strength (mol/kgw)  =   1.082e-03
                        Mass of water (kg)  =   9.967e-01
                  Total alkalinity (eq/kg)  =   1.219e-09
                        Total CO2 (mol/kg)  =   1.509e+00
-                         Temperature (°C)  =  50.00
+                         Temperature (oC)  =  50.00
                            Pressure (atm)  = 465.50
                   Electrical balance (eq)  =  -1.215e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
@@ -5159,32 +5564,32 @@ H2O(g)             0.57   3.696e+00  0.044   1.702e-01   1.801e-01   9.820e-03
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
 
    H+              1.082e-03   1.044e-03    -2.966    -2.981    -0.016      0.00
    OH-             7.827e-11   7.534e-11   -10.106   -10.123    -0.017     -4.22
    H2O             5.551e+01   9.755e-01     1.744    -0.011     0.000     17.88
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -119.283  -119.283     0.000     37.55
+   CH4             0.000e+00   0.000e+00  -117.755  -117.755     0.000     37.55
 C(4)          1.509e+00
    CO2             1.368e+00   1.368e+00     0.136     0.136     0.000     35.18
    (CO2)2          7.022e-02   7.023e-02    -1.154    -1.153     0.000     70.37
    HCO3-           1.082e-03   1.042e-03    -2.966    -2.982    -0.016     27.14
    CO3-2           1.235e-10   1.063e-10    -9.909    -9.973    -0.065      0.64
-H(0)          5.756e-39
-   H2              2.878e-39   2.879e-39   -38.541   -38.541     0.000     28.39
-O(0)          1.069e-08
-   O2              5.346e-09   5.347e-09    -8.272    -8.272     0.000     31.01
+H(0)          1.387e-38
+   H2              6.936e-39   6.938e-39   -38.159   -38.159     0.000     28.39
+O(0)          1.841e-09
+   O2              9.204e-10   9.206e-10    -9.036    -9.036     0.000     31.01
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(323 K, 466 atm)
 
-  CH4(g)         -116.04   -119.28   -3.25  CH4
+  CH4(g)         -114.51   -117.76   -3.25  CH4
   CO2(g)            2.11      0.14   -1.98  CO2	 Pressure 461.8 atm, phi 0.282
-  H2(g)           -35.19    -38.54   -3.35  H2
+  H2(g)           -34.81    -38.16   -3.35  H2
   H2O(g)           -0.79     -0.01    0.78  H2O	 Pressure   3.7 atm, phi 0.044
-  O2(g)            -5.01     -8.27   -3.27  O2
+  O2(g)            -5.77     -9.04   -3.27  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -5240,17 +5645,17 @@ H2O(g)             0.65   4.463e+00  0.039   1.801e-01   1.886e-01   8.575e-03
 ----------------------------Description of solution----------------------------
 
                                        pH  =   2.957      Charge balance
-                                       pe  =  14.579      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  50°C)  = 478
-                          Density (g/cm³)  =   1.02395
+                                       pe  =  14.388      Adjusted to redox equilibrium
+      Specific Conductance (uS/cm,  50oC)  = 542
+                          Density (g/cm3)  =   1.02395
                                Volume (L)  =   1.04014
-                        Viscosity (mPa s)  =   0.59512
+                        Viscosity (mPa s)  =   0.55913
                         Activity of water  =   0.975
                  Ionic strength (mol/kgw)  =   1.146e-03
                        Mass of water (kg)  =   9.966e-01
                  Total alkalinity (eq/kg)  =   1.219e-09
                        Total CO2 (mol/kg)  =   1.561e+00
-                         Temperature (°C)  =  50.00
+                         Temperature (oC)  =  50.00
                            Pressure (atm)  = 559.09
                   Electrical balance (eq)  =  -1.215e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
@@ -5261,32 +5666,32 @@ H2O(g)             0.65   4.463e+00  0.039   1.801e-01   1.886e-01   8.575e-03
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
 
    H+              1.146e-03   1.104e-03    -2.941    -2.957    -0.016      0.00
    OH-             7.998e-11   7.693e-11   -10.097   -10.114    -0.017     -4.28
    H2O             5.551e+01   9.747e-01     1.744    -0.011     0.000     17.82
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -119.314  -119.314     0.000     37.58
+   CH4             0.000e+00   0.000e+00  -117.786  -117.786     0.000     37.58
 C(4)          1.561e+00
    CO2             1.410e+00   1.410e+00     0.149     0.149     0.000     35.10
    (CO2)2          7.466e-02   7.468e-02    -1.127    -1.127     0.000     70.20
    HCO3-           1.146e-03   1.103e-03    -2.941    -2.958    -0.017     27.41
    CO3-2           1.349e-10   1.158e-10    -9.870    -9.936    -0.066      1.29
-H(0)          5.251e-39
-   H2              2.626e-39   2.626e-39   -38.581   -38.581     0.000     28.36
-O(0)          1.069e-08
-   O2              5.347e-09   5.348e-09    -8.272    -8.272     0.000     30.85
+H(0)          1.266e-38
+   H2              6.328e-39   6.330e-39   -38.199   -38.199     0.000     28.36
+O(0)          1.841e-09
+   O2              9.205e-10   9.208e-10    -9.036    -9.036     0.000     30.85
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(323 K, 559 atm)
 
-  CH4(g)         -116.01   -119.31   -3.30  CH4
+  CH4(g)         -114.48   -117.79   -3.30  CH4
   CO2(g)            2.18      0.15   -2.03  CO2	 Pressure 554.6 atm, phi 0.274
-  H2(g)           -35.19    -38.58   -3.40  H2
+  H2(g)           -34.80    -38.20   -3.40  H2
   H2O(g)           -0.76     -0.01    0.75  H2O	 Pressure   4.5 atm, phi 0.039
-  O2(g)            -4.96     -8.27   -3.31  O2
+  O2(g)            -5.72     -9.04   -3.31  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -5342,17 +5747,17 @@ H2O(g)             0.73   5.366e+00  0.035   1.886e-01   1.956e-01   6.925e-03
 ----------------------------Description of solution----------------------------
 
                                        pH  =   2.929      Charge balance
-                                       pe  =  14.605      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  50°C)  = 508
-                          Density (g/cm³)  =   1.02885
+                                       pe  =  14.414      Adjusted to redox equilibrium
+      Specific Conductance (uS/cm,  50oC)  = 579
+                          Density (g/cm3)  =   1.02885
                                Volume (L)  =   1.03737
-                        Viscosity (mPa s)  =   0.59952
+                        Viscosity (mPa s)  =   0.56199
                         Activity of water  =   0.974
                  Ionic strength (mol/kgw)  =   1.223e-03
                        Mass of water (kg)  =   9.965e-01
                  Total alkalinity (eq/kg)  =   1.219e-09
                        Total CO2 (mol/kg)  =   1.615e+00
-                         Temperature (°C)  =  50.00
+                         Temperature (oC)  =  50.00
                            Pressure (atm)  = 674.65
                   Electrical balance (eq)  =  -1.214e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
@@ -5363,32 +5768,32 @@ H2O(g)             0.73   5.366e+00  0.035   1.886e-01   1.956e-01   6.925e-03
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
 
    H+              1.223e-03   1.178e-03    -2.913    -2.929    -0.016      0.00
    OH-             8.256e-11   7.933e-11   -10.083   -10.101    -0.017     -4.35
    H2O             5.551e+01   9.739e-01     1.744    -0.011     0.000     17.74
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -119.355  -119.355     0.000     37.61
+   CH4             0.000e+00   0.000e+00  -117.827  -117.827     0.000     37.61
 C(4)          1.615e+00
    CO2             1.455e+00   1.455e+00     0.163     0.163     0.000     35.00
    (CO2)2          7.945e-02   7.947e-02    -1.100    -1.100     0.000     69.99
    HCO3-           1.223e-03   1.176e-03    -2.913    -2.930    -0.017     27.73
    CO3-2           1.500e-10   1.283e-10    -9.824    -9.892    -0.068      2.06
-H(0)          4.690e-39
-   H2              2.345e-39   2.346e-39   -38.630   -38.630     0.000     28.33
-O(0)          1.069e-08
-   O2              5.347e-09   5.349e-09    -8.272    -8.272     0.000     30.67
+H(0)          1.130e-38
+   H2              5.652e-39   5.654e-39   -38.248   -38.248     0.000     28.33
+O(0)          1.841e-09
+   O2              9.207e-10   9.209e-10    -9.036    -9.036     0.000     30.67
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(323 K, 675 atm)
 
-  CH4(g)         -115.98   -119.35   -3.37  CH4
+  CH4(g)         -114.45   -117.83   -3.37  CH4
   CO2(g)            2.26      0.16   -2.10  CO2	 Pressure 669.3 atm, phi 0.272
-  H2(g)           -35.18    -38.63   -3.45  H2
+  H2(g)           -34.80    -38.25   -3.45  H2
   H2O(g)           -0.73     -0.01    0.72  H2O	 Pressure   5.4 atm, phi 0.035
-  O2(g)            -4.90     -8.27   -3.37  O2
+  O2(g)            -5.67     -9.04   -3.37  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -5444,17 +5849,17 @@ H2O(g)             0.81   6.418e+00  0.032   1.956e-01   2.004e-01   4.813e-03
 ----------------------------Description of solution----------------------------
 
                                        pH  =   2.897      Charge balance
-                                       pe  =  14.634      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  50°C)  = 544
-                          Density (g/cm³)  =   1.03468
+                                       pe  =  14.443      Adjusted to redox equilibrium
+      Specific Conductance (uS/cm,  50oC)  = 623
+                          Density (g/cm3)  =   1.03468
                                Volume (L)  =   1.03381
-                        Viscosity (mPa s)  =   0.60489
+                        Viscosity (mPa s)  =   0.56567
                         Activity of water  =   0.973
                  Ionic strength (mol/kgw)  =   1.318e-03
                        Mass of water (kg)  =   9.964e-01
                  Total alkalinity (eq/kg)  =   1.219e-09
                        Total CO2 (mol/kg)  =   1.671e+00
-                         Temperature (°C)  =  50.00
+                         Temperature (oC)  =  50.00
                            Pressure (atm)  = 817.86
                   Electrical balance (eq)  =  -1.214e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
@@ -5465,32 +5870,236 @@ H2O(g)             0.81   6.418e+00  0.032   1.956e-01   2.004e-01   4.813e-03
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
 
    H+              1.318e-03   1.268e-03    -2.880    -2.897    -0.017      0.00
    OH-             8.639e-11   8.290e-11   -10.064   -10.081    -0.018     -4.43
    H2O             5.551e+01   9.730e-01     1.744    -0.012     0.000     17.64
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -119.408  -119.408     0.000     37.65
+   CH4             0.000e+00   0.000e+00  -117.880  -117.880     0.000     37.65
 C(4)          1.671e+00
    CO2             1.501e+00   1.501e+00     0.176     0.176     0.000     34.88
    (CO2)2          8.454e-02   8.456e-02    -1.073    -1.073     0.000     69.76
    HCO3-           1.318e-03   1.266e-03    -2.880    -2.898    -0.017     28.09
    CO3-2           1.703e-10   1.450e-10    -9.769    -9.839    -0.070      2.95
-H(0)          4.080e-39
-   H2              2.040e-39   2.041e-39   -38.690   -38.690     0.000     28.28
-O(0)          1.070e-08
-   O2              5.348e-09   5.349e-09    -8.272    -8.272     0.000     30.47
+H(0)          9.833e-39
+   H2              4.916e-39   4.918e-39   -38.308   -38.308     0.000     28.28
+O(0)          1.841e-09
+   O2              9.207e-10   9.210e-10    -9.036    -9.036     0.000     30.47
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(323 K, 818 atm)
 
-  CH4(g)         -115.94   -119.41   -3.46  CH4
+  CH4(g)         -114.42   -117.88   -3.46  CH4
   CO2(g)            2.35      0.18   -2.18  CO2	 Pressure 811.4 atm, phi 0.278
-  H2(g)           -35.18    -38.69   -3.51  H2
+  H2(g)           -34.79    -38.31   -3.51  H2
   H2O(g)           -0.69     -0.01    0.68  H2O	 Pressure   6.4 atm, phi 0.032
-  O2(g)            -4.83     -8.27   -3.44  O2
+  O2(g)            -5.60     -9.04   -3.44  O2
+
+**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
+  For ideal gases, phi = 1.
+
+Reaction step 29.
+
+WARNING: Numerical method failed, switching to numerical derivatives.
+WARNING: Maximum iterations exceeded, 100
+
+WARNING: Numerical method failed with this set of convergence parameters.
+
+WARNING: Trying smaller step size, pe step size 10, 5 ... 
+
+Using solution 1.	
+Using gas phase 1.	
+Using temperature 2.	
+Using reaction 1.	
+
+Reaction 1.	
+
+	  1.000e+00 moles of the following reaction have been added:
+
+	                 Relative
+	Reactant            moles
+
+	CO2                  1.00000
+
+	                 Relative
+	Element             moles
+	C                    1.00000
+	O                    2.00000
+
+-----------------------------------Gas phase-----------------------------------
+
+Total pressure: 996.34      atmospheres          (Peng-Robinson calculation)
+    Gas volume:   1.00e+00 liters
+  Molar volume:   3.78e-02 liters/mole
+   P * Vm / RT:  1.41885  (Compressibility Factor Z) 
+
+                                                        Moles in gas
+                                            ----------------------------------
+Component         log P           P    phi     Initial       Final       Delta
+
+CO2(g)             3.00   9.887e+02  0.296   2.534e+01   2.628e+01   9.435e-01
+H2O(g)             0.88   7.621e+00  0.030   2.004e-01   2.025e-01   2.166e-03
+
+-----------------------------Solution composition------------------------------
+
+	Elements           Molality       Moles
+
+	C                 1.728e+00   1.721e+00
+
+----------------------------Description of solution----------------------------
+
+                                       pH  =   2.860      Charge balance
+                                       pe  =  14.476      Adjusted to redox equilibrium
+      Specific Conductance (uS/cm,  50oC)  = 679
+                          Density (g/cm3)  =   1.04167
+                               Volume (L)  =   1.02922
+                        Viscosity (mPa s)  =   0.57050
+                        Activity of water  =   0.972
+                 Ionic strength (mol/kgw)  =   1.435e-03
+                       Mass of water (kg)  =   9.963e-01
+                 Total alkalinity (eq/kg)  =   1.219e-09
+                       Total CO2 (mol/kg)  =   1.728e+00
+                         Temperature (oC)  =  50.00
+                           Pressure (atm)  = 996.34
+                  Electrical balance (eq)  =  -1.215e-09
+ Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
+                               Iterations  =  44 (145 overall)
+                                  Total H  = 1.106074e+02
+                                  Total O  = 5.874637e+01
+
+----------------------------Distribution of species----------------------------
+
+                                               Log       Log       Log    mole V
+   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
+
+   H+              1.435e-03   1.379e-03    -2.843    -2.860    -0.017      0.00
+   OH-             9.204e-11   8.821e-11   -10.036   -10.054    -0.018     -4.50
+   H2O             5.551e+01   9.721e-01     1.744    -0.012     0.000     17.53
+C(-4)         0.000e+00
+   CH4             0.000e+00   0.000e+00  -117.950  -117.950     0.000     37.68
+C(4)          1.728e+00
+   CO2             1.547e+00   1.547e+00     0.189     0.189     0.000     34.74
+   (CO2)2          8.981e-02   8.984e-02    -1.047    -1.047     0.000     69.48
+   HCO3-           1.435e-03   1.377e-03    -2.843    -2.861    -0.018     28.52
+   CO3-2           1.982e-10   1.679e-10    -9.703    -9.775    -0.072      3.97
+H(0)          8.269e-39
+   H2              4.134e-39   4.136e-39   -38.384   -38.383     0.000     28.24
+O(0)          1.842e-09
+   O2              9.208e-10   9.211e-10    -9.036    -9.036     0.000     30.24
+
+------------------------------Saturation indices-------------------------------
+
+  Phase               SI** log IAP   log K(323 K, 996 atm)
+
+  CH4(g)         -114.38   -117.95   -3.57  CH4
+  CO2(g)            2.47      0.19   -2.28  CO2	 Pressure 988.7 atm, phi 0.296
+  H2(g)           -34.79    -38.38   -3.60  H2
+  H2O(g)           -0.64     -0.01    0.63  H2O	 Pressure   7.6 atm, phi 0.030
+  O2(g)            -5.51     -9.04   -3.52  O2
+
+**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
+  For ideal gases, phi = 1.
+
+Reaction step 30.
+
+WARNING: Numerical method failed, switching to numerical derivatives.
+WARNING: Maximum iterations exceeded, 100
+
+WARNING: Numerical method failed with this set of convergence parameters.
+
+WARNING: Trying smaller step size, pe step size 10, 5 ... 
+
+Using solution 1.	
+Using gas phase 1.	
+Using temperature 2.	
+Using reaction 1.	
+
+Reaction 1.	
+
+	  1.000e+00 moles of the following reaction have been added:
+
+	                 Relative
+	Reactant            moles
+
+	CO2                  1.00000
+
+	                 Relative
+	Element             moles
+	C                    1.00000
+	O                    2.00000
+
+-----------------------------------Gas phase-----------------------------------
+
+Total pressure: 1220.78      atmospheres          (Peng-Robinson calculation)
+    Gas volume:   1.00e+00 liters
+  Molar volume:   3.65e-02 liters/mole
+   P * Vm / RT:  1.67866  (Compressibility Factor Z) 
+
+                                                        Moles in gas
+                                            ----------------------------------
+Component         log P           P    phi     Initial       Final       Delta
+
+CO2(g)             3.08   1.212e+03  0.331   2.628e+01   2.722e+01   9.445e-01
+H2O(g)             0.95   8.967e+00  0.029   2.025e-01   2.014e-01  -1.108e-03
+
+-----------------------------Solution composition------------------------------
+
+	Elements           Molality       Moles
+
+	C                 1.783e+00   1.777e+00
+
+----------------------------Description of solution----------------------------
+
+                                       pH  =   2.818      Charge balance
+                                       pe  =  14.514      Adjusted to redox equilibrium
+      Specific Conductance (uS/cm,  50oC)  = 749
+                          Density (g/cm3)  =   1.05008
+                               Volume (L)  =   1.02332
+                        Viscosity (mPa s)  =   0.57699
+                        Activity of water  =   0.971
+                 Ionic strength (mol/kgw)  =   1.583e-03
+                       Mass of water (kg)  =   9.963e-01
+                 Total alkalinity (eq/kg)  =   1.219e-09
+                       Total CO2 (mol/kg)  =   1.783e+00
+                         Temperature (oC)  =  50.00
+                           Pressure (atm)  = 1220.78
+                  Electrical balance (eq)  =  -1.214e-09
+ Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
+                               Iterations  =  55 (156 overall)
+                                  Total H  = 1.106096e+02
+                                  Total O  = 5.885843e+01
+
+----------------------------Distribution of species----------------------------
+
+                                               Log       Log       Log    mole V
+   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
+
+   H+              1.583e-03   1.519e-03    -2.801    -2.818    -0.018      0.00
+   OH-             1.005e-10   9.618e-11    -9.998   -10.017    -0.019     -4.59
+   H2O             5.551e+01   9.713e-01     1.744    -0.013     0.000     17.39
+C(-4)         0.000e+00
+   CH4             0.000e+00   0.000e+00  -118.041  -118.041     0.000     37.71
+C(4)          1.783e+00
+   CO2             1.592e+00   1.592e+00     0.202     0.202     0.000     34.57
+   (CO2)2          9.511e-02   9.514e-02    -1.022    -1.022     0.000     69.15
+   HCO3-           1.583e-03   1.516e-03    -2.801    -2.819    -0.019     29.00
+   CO3-2           2.378e-10   2.002e-10    -9.624    -9.699    -0.075      5.14
+H(0)          6.654e-39
+   H2              3.327e-39   3.328e-39   -38.478   -38.478     0.000     28.18
+O(0)          1.842e-09
+   O2              9.208e-10   9.211e-10    -9.036    -9.036     0.000     29.97
+
+------------------------------Saturation indices-------------------------------
+
+  Phase               SI** log IAP   log K(323 K, 1221 atm)
+
+  CH4(g)         -114.33   -118.04   -3.71  CH4
+  CO2(g)            2.60      0.20   -2.40  CO2	 Pressure 1211.8 atm, phi 0.331
+  H2(g)           -34.78    -38.48   -3.70  H2
+  H2O(g)           -0.58     -0.01    0.57  H2O	 Pressure   9.0 atm, phi 0.029
+  O2(g)            -5.41     -9.04   -3.63  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -5505,11 +6114,13 @@ Reading input data for simulation 3.
 
 	USE solution 1
 	USE gas_phase 1
-	USE reaction 1
+	REACTION
+	 CO2 1
+	 0 27*1
 	REACTION_TEMPERATURE 3
 	 75
 	USER_GRAPH 2
-	 -headings 75C
+	 -active false
 	END
 -----------------------------------------
 Beginning of batch-reaction calculations.
@@ -5549,7 +6160,7 @@ Total pressure:  0.38      atmospheres          (Peng-Robinson calculation)
                                             ----------------------------------
 Component         log P           P    phi     Initial       Final       Delta
 
-CO2(g)           -99.99   0.000e+00  0.278   0.000e+00   0.000e+00   0.000e+00
+CO2(g)           -99.99   0.000e+00  0.331   0.000e+00   0.000e+00   0.000e+00
 H2O(g)            -0.42   3.792e-01  0.996   0.000e+00   1.332e-02   1.332e-02
 
 -----------------------------Solution composition------------------------------
@@ -5562,15 +6173,15 @@ H2O(g)            -0.42   3.792e-01  0.996   0.000e+00   1.332e-02   1.332e-02
 
                                        pH  =   6.344      Charge balance
                                        pe  =   7.913      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  75°C)  = 0
-                          Density (g/cm³)  =   0.97481
+      Specific Conductance (uS/cm,  75oC)  = 0
+                          Density (g/cm3)  =   0.97481
                                Volume (L)  =   1.02560
                         Viscosity (mPa s)  =   0.37740
                         Activity of water  =   1.000
                  Ionic strength (mol/kgw)  =   4.534e-07
                        Mass of water (kg)  =   9.998e-01
                  Total alkalinity (eq/kg)  =   1.217e-09
-                         Temperature (°C)  =  75.00
+                         Temperature (oC)  =  75.00
                            Pressure (atm)  =  0.38
                   Electrical balance (eq)  =  -1.217e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.13
@@ -5581,7 +6192,7 @@ H2O(g)            -0.42   3.792e-01  0.996   0.000e+00   1.332e-02   1.332e-02
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
 
    OH-             4.540e-07   4.536e-07    -6.343    -6.343    -0.000     -4.48
    H+              4.528e-07   4.524e-07    -6.344    -6.344    -0.000      0.00
@@ -5647,16 +6258,16 @@ H2O(g)            -0.36   4.356e-01  0.874   1.332e-02   1.642e-02   3.100e-03
 
                                        pH  =   3.465      Charge balance
                                        pe  =  10.797      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  75°C)  = 212
-                          Density (g/cm³)  =   0.97762
+      Specific Conductance (uS/cm,  75oC)  = 215
+                          Density (g/cm3)  =   0.97762
                                Volume (L)  =   1.03384
-                        Viscosity (mPa s)  =   0.38078
+                        Viscosity (mPa s)  =   0.37804
                         Activity of water  =   0.996
                  Ionic strength (mol/kgw)  =   3.505e-04
                        Mass of water (kg)  =   9.997e-01
                  Total alkalinity (eq/kg)  =   1.217e-09
                        Total CO2 (mol/kg)  =   2.500e-01
-                         Temperature (°C)  =  75.00
+                         Temperature (oC)  =  75.00
                            Pressure (atm)  = 20.33
                   Electrical balance (eq)  =  -1.216e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
@@ -5667,7 +6278,7 @@ H2O(g)            -0.36   4.356e-01  0.874   1.332e-02   1.642e-02   3.100e-03
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
 
    H+              3.505e-04   3.426e-04    -3.455    -3.465    -0.010      0.00
    OH-             6.206e-10   6.060e-10    -9.207    -9.218    -0.010     -4.53
@@ -5741,17 +6352,17 @@ H2O(g)            -0.30   4.993e-01  0.769   1.642e-02   2.026e-02   3.838e-03
 ----------------------------Description of solution----------------------------
 
                                        pH  =   3.339      Charge balance
-                                       pe  =   2.019      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  75°C)  = 278
-                          Density (g/cm³)  =   0.97995
+                                       pe  =   2.020      Adjusted to redox equilibrium
+      Specific Conductance (uS/cm,  75oC)  = 285
+                          Density (g/cm3)  =   0.97995
                                Volume (L)  =   1.04028
-                        Viscosity (mPa s)  =   0.38322
+                        Viscosity (mPa s)  =   0.37856
                         Activity of water  =   0.993
                  Ionic strength (mol/kgw)  =   4.703e-04
                        Mass of water (kg)  =   9.996e-01
                  Total alkalinity (eq/kg)  =   1.217e-09
                        Total CO2 (mol/kg)  =   4.496e-01
-                         Temperature (°C)  =  75.00
+                         Temperature (oC)  =  75.00
                            Pressure (atm)  = 38.71
                   Electrical balance (eq)  =  -1.216e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
@@ -5762,28 +6373,28 @@ H2O(g)            -0.30   4.993e-01  0.769   1.642e-02   2.026e-02   3.838e-03
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
 
    H+              4.703e-04   4.580e-04    -3.328    -3.339    -0.011      0.00
    OH-             4.712e-10   4.585e-10    -9.327    -9.339    -0.012     -4.59
    H2O             5.551e+01   9.925e-01     1.744    -0.003     0.000     18.45
-C(-4)         8.775e-26
-   CH4             8.775e-26   8.775e-26   -25.057   -25.057     0.000     39.07
+C(-4)         8.675e-26
+   CH4             8.675e-26   8.676e-26   -25.062   -25.062     0.000     39.07
 C(4)          4.496e-01
    CO2             4.260e-01   4.261e-01    -0.371    -0.371     0.000     37.01
    (CO2)2          1.155e-02   1.155e-02    -1.937    -1.937     0.000     74.01
    HCO3-           4.703e-04   4.577e-04    -3.328    -3.339    -0.012     25.34
    CO3-2           8.682e-11   7.791e-11   -10.061   -10.108    -0.047     -4.59
-H(0)          1.707e-14
-   H2              8.536e-15   8.537e-15   -14.069   -14.069     0.000     28.56
+H(0)          1.702e-14
+   H2              8.512e-15   8.512e-15   -14.070   -14.070     0.000     28.56
 O(0)          0.000e+00
-   O2              0.000e+00   0.000e+00   -50.461   -50.461     0.000     32.88
+   O2              0.000e+00   0.000e+00   -50.458   -50.458     0.000     32.88
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(348 K,  39 atm)
 
-  CH4(g)          -22.02    -25.06   -3.04  CH4
+  CH4(g)          -22.03    -25.06   -3.04  CH4
   CO2(g)            1.52     -0.37   -1.89  CO2	 Pressure  38.2 atm, phi 0.875
   H2(g)           -10.92    -14.07   -3.15  H2
   H2O(g)           -0.42     -0.00    0.41  H2O	 Pressure   0.5 atm, phi 0.769
@@ -5836,17 +6447,17 @@ H2O(g)            -0.24   5.707e-01  0.679   2.026e-02   2.494e-02   4.679e-03
 ----------------------------Description of solution----------------------------
 
                                        pH  =   3.275      Charge balance
-                                       pe  =   1.995      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  75°C)  = 317
-                          Density (g/cm³)  =   0.98185
+                                       pe  =   2.069      Adjusted to redox equilibrium
+      Specific Conductance (uS/cm,  75oC)  = 327
+                          Density (g/cm3)  =   0.98185
                                Volume (L)  =   1.04514
-                        Viscosity (mPa s)  =   0.38514
+                        Viscosity (mPa s)  =   0.37903
                         Activity of water  =   0.990
                  Ionic strength (mol/kgw)  =   5.462e-04
                        Mass of water (kg)  =   9.995e-01
                  Total alkalinity (eq/kg)  =   1.217e-09
                        Total CO2 (mol/kg)  =   6.050e-01
-                         Temperature (°C)  =  75.00
+                         Temperature (oC)  =  75.00
                            Pressure (atm)  = 55.38
                   Electrical balance (eq)  =  -1.216e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
@@ -5857,32 +6468,32 @@ H2O(g)            -0.24   5.707e-01  0.679   2.026e-02   2.494e-02   4.679e-03
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
 
    H+              5.461e-04   5.309e-04    -3.263    -3.275    -0.012      0.00
    OH-             4.119e-10   3.999e-10    -9.385    -9.398    -0.013     -4.64
    H2O             5.551e+01   9.901e-01     1.744    -0.004     0.000     18.43
-C(-4)         5.788e-25
-   CH4             5.788e-25   5.789e-25   -24.237   -24.237     0.000     39.07
+C(-4)         1.494e-25
+   CH4             1.494e-25   1.495e-25   -24.826   -24.825     0.000     39.07
 C(4)          6.050e-01
    CO2             5.640e-01   5.640e-01    -0.249    -0.249     0.000     36.98
    (CO2)2          2.024e-02   2.024e-02    -1.694    -1.694     0.000     73.95
    HCO3-           5.462e-04   5.305e-04    -3.263    -3.275    -0.013     25.42
    CO3-2           8.903e-11   7.926e-11   -10.050   -10.101    -0.050     -4.41
-H(0)          2.520e-14
-   H2              1.260e-14   1.260e-14   -13.900   -13.900     0.000     28.55
+H(0)          1.796e-14
+   H2              8.981e-15   8.982e-15   -14.047   -14.047     0.000     28.55
 O(0)          0.000e+00
-   O2              0.000e+00   0.000e+00   -50.815   -50.815     0.000     32.83
+   O2              0.000e+00   0.000e+00   -50.521   -50.520     0.000     32.83
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(348 K,  55 atm)
 
-  CH4(g)          -21.19    -24.24   -3.05  CH4
+  CH4(g)          -21.78    -24.83   -3.05  CH4
   CO2(g)            1.66     -0.25   -1.90  CO2	 Pressure  54.8 atm, phi 0.825
-  H2(g)           -10.74    -13.90   -3.16  H2
+  H2(g)           -10.89    -14.05   -3.16  H2
   H2O(g)           -0.41     -0.00    0.41  H2O	 Pressure   0.6 atm, phi 0.679
-  O2(g)           -47.69    -50.81   -3.13  O2
+  O2(g)           -47.40    -50.52   -3.13  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -5931,17 +6542,17 @@ H2O(g)            -0.19   6.497e-01  0.601   2.494e-02   3.056e-02   5.615e-03
 ----------------------------Description of solution----------------------------
 
                                        pH  =   3.236      Charge balance
-                                       pe  =   2.005      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  75°C)  = 343
-                          Density (g/cm³)  =   0.98339
+                                       pe  =   2.032      Adjusted to redox equilibrium
+      Specific Conductance (uS/cm,  75oC)  = 356
+                          Density (g/cm3)  =   0.98339
                                Volume (L)  =   1.04871
-                        Viscosity (mPa s)  =   0.38665
+                        Viscosity (mPa s)  =   0.37944
                         Activity of water  =   0.988
                  Ionic strength (mol/kgw)  =   5.986e-04
                        Mass of water (kg)  =   9.994e-01
                  Total alkalinity (eq/kg)  =   1.217e-09
                        Total CO2 (mol/kg)  =   7.238e-01
-                         Temperature (°C)  =  75.00
+                         Temperature (oC)  =  75.00
                            Pressure (atm)  = 70.32
                   Electrical balance (eq)  =  -1.216e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
@@ -5952,32 +6563,32 @@ H2O(g)            -0.19   6.497e-01  0.601   2.494e-02   3.056e-02   5.615e-03
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
 
    H+              5.986e-04   5.812e-04    -3.223    -3.236    -0.013      0.00
    OH-             3.806e-10   3.691e-10    -9.419    -9.433    -0.013     -4.69
    H2O             5.551e+01   9.882e-01     1.744    -0.005     0.000     18.42
-C(-4)         1.164e-24
-   CH4             1.164e-24   1.164e-24   -23.934   -23.934     0.000     39.07
+C(-4)         7.122e-25
+   CH4             7.122e-25   7.123e-25   -24.147   -24.147     0.000     39.07
 C(4)          7.238e-01
    CO2             6.667e-01   6.667e-01    -0.176    -0.176     0.000     36.95
    (CO2)2          2.828e-02   2.829e-02    -1.548    -1.548     0.000     73.90
    HCO3-           5.986e-04   5.807e-04    -3.223    -3.236    -0.013     25.49
    CO3-2           9.086e-11   8.049e-11   -10.042   -10.094    -0.053     -4.25
-H(0)          2.847e-14
-   H2              1.423e-14   1.424e-14   -13.847   -13.847     0.000     28.54
+H(0)          2.518e-14
+   H2              1.259e-14   1.259e-14   -13.900   -13.900     0.000     28.54
 O(0)          0.000e+00
-   O2              0.000e+00   0.000e+00   -50.934   -50.934     0.000     32.79
+   O2              0.000e+00   0.000e+00   -50.828   -50.828     0.000     32.79
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(348 K,  70 atm)
 
-  CH4(g)          -20.88    -23.93   -3.05  CH4
+  CH4(g)          -21.09    -24.15   -3.05  CH4
   CO2(g)            1.74     -0.18   -1.91  CO2	 Pressure  69.7 atm, phi 0.782
-  H2(g)           -10.68    -13.85   -3.16  H2
+  H2(g)           -10.74    -13.90   -3.16  H2
   H2O(g)           -0.41     -0.01    0.40  H2O	 Pressure   0.6 atm, phi 0.601
-  O2(g)           -47.80    -50.93   -3.13  O2
+  O2(g)           -47.69    -50.83   -3.13  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -6026,17 +6637,17 @@ H2O(g)            -0.13   7.364e-01  0.534   3.056e-02   3.718e-02   6.627e-03
 ----------------------------Description of solution----------------------------
 
                                        pH  =   3.209      Charge balance
-                                       pe  =   1.984      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  75°C)  = 361
-                          Density (g/cm³)  =   0.98464
+                                       pe  =   2.092      Adjusted to redox equilibrium
+      Specific Conductance (uS/cm,  75oC)  = 376
+                          Density (g/cm3)  =   0.98464
                                Volume (L)  =   1.05128
-                        Viscosity (mPa s)  =   0.38784
+                        Viscosity (mPa s)  =   0.37980
                         Activity of water  =   0.987
                  Ionic strength (mol/kgw)  =   6.364e-04
                        Mass of water (kg)  =   9.993e-01
                  Total alkalinity (eq/kg)  =   1.216e-09
                        Total CO2 (mol/kg)  =   8.142e-01
-                         Temperature (°C)  =  75.00
+                         Temperature (oC)  =  75.00
                            Pressure (atm)  = 83.65
                   Electrical balance (eq)  =  -1.216e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
@@ -6047,32 +6658,32 @@ H2O(g)            -0.13   7.364e-01  0.534   3.056e-02   3.718e-02   6.627e-03
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
 
    H+              6.364e-04   6.174e-04    -3.196    -3.209    -0.013      0.00
    OH-             3.620e-10   3.507e-10    -9.441    -9.455    -0.014     -4.73
    H2O             5.551e+01   9.867e-01     1.744    -0.006     0.000     18.41
-C(-4)         3.073e-24
-   CH4             3.073e-24   3.073e-24   -23.512   -23.512     0.000     39.07
+C(-4)         4.194e-25
+   CH4             4.194e-25   4.195e-25   -24.377   -24.377     0.000     39.07
 C(4)          8.142e-01
    CO2             7.432e-01   7.433e-01    -0.129    -0.129     0.000     36.92
    (CO2)2          3.515e-02   3.516e-02    -1.454    -1.454     0.000     73.85
    HCO3-           6.364e-04   6.169e-04    -3.196    -3.210    -0.014     25.55
    CO3-2           9.243e-11   8.159e-11   -10.034   -10.088    -0.054     -4.11
-H(0)          3.498e-14
-   H2              1.749e-14   1.749e-14   -13.757   -13.757     0.000     28.54
+H(0)          2.126e-14
+   H2              1.063e-14   1.063e-14   -13.973   -13.973     0.000     28.54
 O(0)          0.000e+00
-   O2              0.000e+00   0.000e+00   -51.125   -51.125     0.000     32.75
+   O2              0.000e+00   0.000e+00   -50.693   -50.693     0.000     32.75
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(348 K,  84 atm)
 
-  CH4(g)          -20.45    -23.51   -3.06  CH4
+  CH4(g)          -21.32    -24.38   -3.06  CH4
   CO2(g)            1.79     -0.13   -1.92  CO2	 Pressure  82.9 atm, phi 0.746
-  H2(g)           -10.59    -13.76   -3.17  H2
+  H2(g)           -10.80    -13.97   -3.17  H2
   H2O(g)           -0.41     -0.01    0.40  H2O	 Pressure   0.7 atm, phi 0.534
-  O2(g)           -47.99    -51.13   -3.14  O2
+  O2(g)           -47.55    -50.69   -3.14  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -6121,17 +6732,17 @@ H2O(g)            -0.08   8.308e-01  0.476   3.718e-02   4.488e-02   7.699e-03
 ----------------------------Description of solution----------------------------
 
                                        pH  =   3.191      Charge balance
-                                       pe  =   1.945      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  75°C)  = 374
-                          Density (g/cm³)  =   0.98568
+                                       pe  =   2.141      Adjusted to redox equilibrium
+      Specific Conductance (uS/cm,  75oC)  = 391
+                          Density (g/cm3)  =   0.98568
                                Volume (L)  =   1.05312
-                        Viscosity (mPa s)  =   0.38880
+                        Viscosity (mPa s)  =   0.38013
                         Activity of water  =   0.986
                  Ionic strength (mol/kgw)  =   6.648e-04
                        Mass of water (kg)  =   9.992e-01
                  Total alkalinity (eq/kg)  =   1.217e-09
                        Total CO2 (mol/kg)  =   8.833e-01
-                         Temperature (°C)  =  75.00
+                         Temperature (oC)  =  75.00
                            Pressure (atm)  = 95.56
                   Electrical balance (eq)  =  -1.216e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
@@ -6142,32 +6753,32 @@ H2O(g)            -0.08   8.308e-01  0.476   3.718e-02   4.488e-02   7.699e-03
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
 
    H+              6.648e-04   6.445e-04    -3.177    -3.191    -0.013      0.00
    OH-             3.500e-10   3.389e-10    -9.456    -9.470    -0.014     -4.77
    H2O             5.551e+01   9.857e-01     1.744    -0.006     0.000     18.40
-C(-4)         9.441e-24
-   CH4             9.441e-24   9.442e-24   -23.025   -23.025     0.000     39.06
+C(-4)         2.526e-25
+   CH4             2.526e-25   2.526e-25   -24.598   -24.598     0.000     39.06
 C(4)          8.833e-01
    CO2             8.010e-01   8.010e-01    -0.096    -0.096     0.000     36.90
    (CO2)2          4.082e-02   4.083e-02    -1.389    -1.389     0.000     73.80
    HCO3-           6.648e-04   6.439e-04    -3.177    -3.191    -0.014     25.60
    CO3-2           9.379e-11   8.258e-11   -10.028   -10.083    -0.055     -3.99
-H(0)          4.508e-14
-   H2              2.254e-14   2.254e-14   -13.647   -13.647     0.000     28.53
+H(0)          1.823e-14
+   H2              9.115e-15   9.116e-15   -14.040   -14.040     0.000     28.53
 O(0)          0.000e+00
-   O2              0.000e+00   0.000e+00   -51.356   -51.356     0.000     32.72
+   O2              0.000e+00   0.000e+00   -50.570   -50.570     0.000     32.72
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(348 K,  96 atm)
 
-  CH4(g)          -19.96    -23.02   -3.07  CH4
+  CH4(g)          -21.53    -24.60   -3.07  CH4
   CO2(g)            1.83     -0.10   -1.93  CO2	 Pressure  94.7 atm, phi 0.714
-  H2(g)           -10.47    -13.65   -3.17  H2
+  H2(g)           -10.87    -14.04   -3.17  H2
   H2O(g)           -0.40     -0.01    0.40  H2O	 Pressure   0.8 atm, phi 0.476
-  O2(g)           -48.21    -51.36   -3.15  O2
+  O2(g)           -47.42    -50.57   -3.15  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -6216,17 +6827,17 @@ H2O(g)            -0.03   9.337e-01  0.426   4.488e-02   5.370e-02   8.815e-03
 ----------------------------Description of solution----------------------------
 
                                        pH  =   3.177      Charge balance
-                                       pe  =   1.879      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  75°C)  = 384
-                          Density (g/cm³)  =   0.98654
+                                       pe  =   2.127      Adjusted to redox equilibrium
+      Specific Conductance (uS/cm,  75oC)  = 402
+                          Density (g/cm3)  =   0.98654
                                Volume (L)  =   1.05442
-                        Viscosity (mPa s)  =   0.38959
+                        Viscosity (mPa s)  =   0.38042
                         Activity of water  =   0.985
                  Ionic strength (mol/kgw)  =   6.867e-04
                        Mass of water (kg)  =   9.990e-01
                  Total alkalinity (eq/kg)  =   1.218e-09
                        Total CO2 (mol/kg)  =   9.370e-01
-                         Temperature (°C)  =  75.00
+                         Temperature (oC)  =  75.00
                            Pressure (atm)  = 106.37
                   Electrical balance (eq)  =  -1.216e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
@@ -6237,32 +6848,32 @@ H2O(g)            -0.03   9.337e-01  0.426   4.488e-02   5.370e-02   8.815e-03
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
 
    H+              6.867e-04   6.655e-04    -3.163    -3.177    -0.014      0.00
    OH-             3.419e-10   3.308e-10    -9.466    -9.480    -0.014     -4.81
    H2O             5.551e+01   9.848e-01     1.744    -0.007     0.000     18.39
-C(-4)         4.230e-23
-   CH4             4.230e-23   4.231e-23   -22.374   -22.374     0.000     39.06
+C(-4)         4.446e-25
+   CH4             4.446e-25   4.446e-25   -24.352   -24.352     0.000     39.06
 C(4)          9.370e-01
    CO2             8.454e-01   8.455e-01    -0.073    -0.073     0.000     36.88
    (CO2)2          4.548e-02   4.549e-02    -1.342    -1.342     0.000     73.77
    HCO3-           6.867e-04   6.649e-04    -3.163    -3.177    -0.014     25.65
    CO3-2           9.501e-11   8.349e-11   -10.022   -10.078    -0.056     -3.88
-H(0)          6.421e-14
-   H2              3.211e-14   3.211e-14   -13.493   -13.493     0.000     28.53
+H(0)          2.056e-14
+   H2              1.028e-14   1.028e-14   -13.988   -13.988     0.000     28.53
 O(0)          0.000e+00
-   O2              0.000e+00   0.000e+00   -51.673   -51.673     0.000     32.69
+   O2              0.000e+00   0.000e+00   -50.684   -50.683     0.000     32.69
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(348 K, 106 atm)
 
-  CH4(g)          -19.30    -22.37   -3.08  CH4
+  CH4(g)          -21.28    -24.35   -3.08  CH4
   CO2(g)            1.86     -0.07   -1.93  CO2	 Pressure 105.4 atm, phi 0.687
-  H2(g)           -10.31    -13.49   -3.18  H2
+  H2(g)           -10.81    -13.99   -3.18  H2
   H2O(g)           -0.40     -0.01    0.39  H2O	 Pressure   0.9 atm, phi 0.426
-  O2(g)           -48.52    -51.67   -3.15  O2
+  O2(g)           -47.53    -50.68   -3.15  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -6311,17 +6922,17 @@ H2O(g)             0.02   1.046e+00  0.383   5.370e-02   6.365e-02   9.958e-03
 ----------------------------Description of solution----------------------------
 
                                        pH  =   3.166      Charge balance
-                                       pe  =   1.968      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  75°C)  = 392
-                          Density (g/cm³)  =   0.98730
+                                       pe  =   2.251      Adjusted to redox equilibrium
+      Specific Conductance (uS/cm,  75oC)  = 411
+                          Density (g/cm3)  =   0.98730
                                Volume (L)  =   1.05534
-                        Viscosity (mPa s)  =   0.39026
+                        Viscosity (mPa s)  =   0.38069
                         Activity of water  =   0.984
                  Ionic strength (mol/kgw)  =   7.045e-04
                        Mass of water (kg)  =   9.988e-01
                  Total alkalinity (eq/kg)  =   1.218e-09
                        Total CO2 (mol/kg)  =   9.802e-01
-                         Temperature (°C)  =  75.00
+                         Temperature (oC)  =  75.00
                            Pressure (atm)  = 116.43
                   Electrical balance (eq)  =  -1.216e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
@@ -6332,32 +6943,32 @@ H2O(g)             0.02   1.046e+00  0.383   5.370e-02   6.365e-02   9.958e-03
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
 
    H+              7.045e-04   6.825e-04    -3.152    -3.166    -0.014      0.00
    OH-             3.360e-10   3.251e-10    -9.474    -9.488    -0.014     -4.84
    H2O             5.551e+01   9.842e-01     1.744    -0.007     0.000     18.38
-C(-4)         1.039e-23
-   CH4             1.039e-23   1.039e-23   -22.983   -22.983     0.000     39.06
+C(-4)         5.673e-26
+   CH4             5.673e-26   5.674e-26   -25.246   -25.246     0.000     39.06
 C(4)          9.802e-01
    CO2             8.807e-01   8.808e-01    -0.055    -0.055     0.000     36.87
    (CO2)2          4.936e-02   4.937e-02    -1.307    -1.307     0.000     73.73
    HCO3-           7.045e-04   6.819e-04    -3.152    -3.166    -0.014     25.70
    CO3-2           9.612e-11   8.434e-11   -10.017   -10.074    -0.057     -3.78
-H(0)          4.444e-14
-   H2              2.222e-14   2.222e-14   -13.653   -13.653     0.000     28.52
+H(0)          1.208e-14
+   H2              6.040e-15   6.041e-15   -14.219   -14.219     0.000     28.52
 O(0)          0.000e+00
-   O2              0.000e+00   0.000e+00   -51.362   -51.362     0.000     32.67
+   O2              0.000e+00   0.000e+00   -50.230   -50.230     0.000     32.67
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(348 K, 116 atm)
 
-  CH4(g)          -19.90    -22.98   -3.08  CH4
+  CH4(g)          -22.16    -25.25   -3.08  CH4
   CO2(g)            1.88     -0.06   -1.94  CO2	 Pressure 115.4 atm, phi 0.662
-  H2(g)           -10.47    -13.65   -3.18  H2
+  H2(g)           -11.04    -14.22   -3.18  H2
   H2O(g)           -0.40     -0.01    0.39  H2O	 Pressure   1.0 atm, phi 0.383
-  O2(g)           -48.21    -51.36   -3.16  O2
+  O2(g)           -47.07    -50.23   -3.16  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -6406,53 +7017,53 @@ H2O(g)             0.07   1.170e+00  0.344   6.365e-02   7.477e-02   1.111e-02
 ----------------------------Description of solution----------------------------
 
                                        pH  =   3.157      Charge balance
-                                       pe  =   2.153      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  75°C)  = 398
-                          Density (g/cm³)  =   0.98799
+                                       pe  =  11.237      Adjusted to redox equilibrium
+      Specific Conductance (uS/cm,  75oC)  = 419
+                          Density (g/cm3)  =   0.98799
                                Volume (L)  =   1.05600
-                        Viscosity (mPa s)  =   0.39085
+                        Viscosity (mPa s)  =   0.38095
                         Activity of water  =   0.984
                  Ionic strength (mol/kgw)  =   7.197e-04
                        Mass of water (kg)  =   9.986e-01
                  Total alkalinity (eq/kg)  =   1.218e-09
                        Total CO2 (mol/kg)  =   1.016e+00
-                         Temperature (°C)  =  75.00
+                         Temperature (oC)  =  75.00
                            Pressure (atm)  = 126.11
                   Electrical balance (eq)  =  -1.216e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  26
+                               Iterations  =  32
                                   Total H  = 1.108629e+02
                                   Total O  = 5.746111e+01
 
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
 
    H+              7.197e-04   6.970e-04    -3.143    -3.157    -0.014      0.00
    OH-             3.316e-10   3.207e-10    -9.479    -9.494    -0.015     -4.87
    H2O             5.551e+01   9.836e-01     1.744    -0.007     0.000     18.38
-C(-4)         4.141e-25
-   CH4             4.141e-25   4.141e-25   -24.383   -24.383     0.000     39.06
+C(-4)         0.000e+00
+   CH4             0.000e+00   0.000e+00   -97.049   -97.049     0.000     39.06
 C(4)          1.016e+00
    CO2             9.101e-01   9.102e-01    -0.041    -0.041     0.000     36.85
    (CO2)2          5.270e-02   5.271e-02    -1.278    -1.278     0.000     73.70
    HCO3-           7.197e-04   6.963e-04    -3.143    -3.157    -0.014     25.74
    CO3-2           9.718e-11   8.517e-11   -10.012   -10.070    -0.057     -3.68
-H(0)          1.956e-14
-   H2              9.781e-15   9.783e-15   -14.010   -14.010     0.000     28.52
-O(0)          0.000e+00
-   O2              0.000e+00   0.000e+00   -50.657   -50.657     0.000     32.64
+H(0)          1.333e-32
+   H2              6.667e-33   6.669e-33   -32.176   -32.176     0.000     28.52
+O(0)          9.477e-15
+   O2              4.739e-15   4.739e-15   -14.324   -14.324     0.000     32.64
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(348 K, 126 atm)
 
-  CH4(g)          -21.30    -24.38   -3.09  CH4
+  CH4(g)          -93.96    -97.05   -3.09  CH4
   CO2(g)            1.90     -0.04   -1.94  CO2	 Pressure 124.9 atm, phi 0.640
-  H2(g)           -10.82    -14.01   -3.19  H2
+  H2(g)           -28.99    -32.18   -3.19  H2
   H2O(g)           -0.40     -0.01    0.39  H2O	 Pressure   1.2 atm, phi 0.344
-  O2(g)           -47.50    -50.66   -3.16  O2
+  O2(g)           -11.16    -14.32   -3.16  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -6501,17 +7112,17 @@ H2O(g)             0.12   1.308e+00  0.310   7.477e-02   8.703e-02   1.226e-02
 ----------------------------Description of solution----------------------------
 
                                        pH  =   3.149      Charge balance
-                                       pe  =   2.246      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  75°C)  = 405
-                          Density (g/cm³)  =   0.98864
+                                       pe  =  11.175      Adjusted to redox equilibrium
+      Specific Conductance (uS/cm,  75oC)  = 426
+                          Density (g/cm3)  =   0.98864
                                Volume (L)  =   1.05647
-                        Viscosity (mPa s)  =   0.39141
+                        Viscosity (mPa s)  =   0.38121
                         Activity of water  =   0.983
                  Ionic strength (mol/kgw)  =   7.333e-04
                        Mass of water (kg)  =   9.984e-01
                  Total alkalinity (eq/kg)  =   1.218e-09
                        Total CO2 (mol/kg)  =   1.048e+00
-                         Temperature (°C)  =  75.00
+                         Temperature (oC)  =  75.00
                            Pressure (atm)  = 135.84
                   Electrical balance (eq)  =  -1.216e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
@@ -6522,32 +7133,32 @@ H2O(g)             0.12   1.308e+00  0.310   7.477e-02   8.703e-02   1.226e-02
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
 
    H+              7.333e-04   7.100e-04    -3.135    -3.149    -0.014      0.00
    OH-             3.281e-10   3.172e-10    -9.484    -9.499    -0.015     -4.90
    H2O             5.551e+01   9.831e-01     1.744    -0.007     0.000     18.37
-C(-4)         8.872e-26
-   CH4             8.872e-26   8.874e-26   -25.052   -25.052     0.000     39.06
+C(-4)         0.000e+00
+   CH4             0.000e+00   0.000e+00   -96.489   -96.489     0.000     39.06
 C(4)          1.048e+00
    CO2             9.357e-01   9.358e-01    -0.029    -0.029     0.000     36.83
    (CO2)2          5.571e-02   5.572e-02    -1.254    -1.254     0.000     73.66
    HCO3-           7.333e-04   7.093e-04    -3.135    -3.149    -0.014     25.78
    CO3-2           9.824e-11   8.600e-11   -10.008   -10.065    -0.058     -3.59
-H(0)          1.313e-14
-   H2              6.565e-15   6.566e-15   -14.183   -14.183     0.000     28.51
-O(0)          0.000e+00
-   O2              0.000e+00   0.000e+00   -50.319   -50.319     0.000     32.62
+H(0)          1.816e-32
+   H2              9.079e-33   9.080e-33   -32.042   -32.042     0.000     28.51
+O(0)          5.016e-15
+   O2              2.508e-15   2.508e-15   -14.601   -14.601     0.000     32.62
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(348 K, 136 atm)
 
-  CH4(g)          -21.96    -25.05   -3.09  CH4
+  CH4(g)          -93.40    -96.49   -3.09  CH4
   CO2(g)            1.92     -0.03   -1.95  CO2	 Pressure 134.5 atm, phi 0.618
-  H2(g)           -10.99    -14.18   -3.19  H2
+  H2(g)           -28.85    -32.04   -3.19  H2
   H2O(g)           -0.39     -0.01    0.39  H2O	 Pressure   1.3 atm, phi 0.310
-  O2(g)           -47.15    -50.32   -3.16  O2
+  O2(g)           -11.44    -14.60   -3.16  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -6596,53 +7207,53 @@ H2O(g)             0.17   1.463e+00  0.278   8.703e-02   1.004e-01   1.338e-02
 ----------------------------Description of solution----------------------------
 
                                        pH  =   3.141      Charge balance
-                                       pe  =   2.060      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  75°C)  = 410
-                          Density (g/cm³)  =   0.98930
+                                       pe  =   2.144      Adjusted to redox equilibrium
+      Specific Conductance (uS/cm,  75oC)  = 433
+                          Density (g/cm3)  =   0.98930
                                Volume (L)  =   1.05681
-                        Viscosity (mPa s)  =   0.39196
+                        Viscosity (mPa s)  =   0.38149
                         Activity of water  =   0.983
                  Ionic strength (mol/kgw)  =   7.462e-04
                        Mass of water (kg)  =   9.982e-01
-                 Total alkalinity (eq/kg)  =   1.219e-09
+                 Total alkalinity (eq/kg)  =   1.217e-09
                        Total CO2 (mol/kg)  =   1.077e+00
-                         Temperature (°C)  =  75.00
+                         Temperature (oC)  =  75.00
                            Pressure (atm)  = 146.06
-                  Electrical balance (eq)  =  -1.216e-09
+                  Electrical balance (eq)  =  -1.215e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  22
+                               Iterations  =  29
                                   Total H  = 1.108116e+02
                                   Total O  = 5.755578e+01
 
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
 
    H+              7.462e-04   7.224e-04    -3.127    -3.141    -0.014      0.00
    OH-             3.252e-10   3.143e-10    -9.488    -9.503    -0.015     -4.94
    H2O             5.551e+01   9.827e-01     1.744    -0.008     0.000     18.36
-C(-4)         3.179e-24
-   CH4             3.179e-24   3.180e-24   -23.498   -23.498     0.000     39.05
+C(-4)         6.783e-25
+   CH4             6.783e-25   6.784e-25   -24.169   -24.168     0.000     39.05
 C(4)          1.077e+00
    CO2             9.591e-01   9.592e-01    -0.018    -0.018     0.000     36.81
    (CO2)2          5.854e-02   5.855e-02    -1.233    -1.232     0.000     73.63
    HCO3-           7.462e-04   7.216e-04    -3.127    -3.142    -0.015     25.82
    CO3-2           9.935e-11   8.688e-11   -10.003   -10.061    -0.058     -3.49
-H(0)          3.171e-14
-   H2              1.585e-14   1.586e-14   -13.800   -13.800     0.000     28.51
+H(0)          2.155e-14
+   H2              1.077e-14   1.078e-14   -13.968   -13.968     0.000     28.51
 O(0)          0.000e+00
-   O2              0.000e+00   0.000e+00   -51.093   -51.093     0.000     32.59
+   O2              0.000e+00   0.000e+00   -50.758   -50.758     0.000     32.59
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(348 K, 146 atm)
 
-  CH4(g)          -20.40    -23.50   -3.10  CH4
+  CH4(g)          -21.07    -24.17   -3.10  CH4
   CO2(g)            1.94     -0.02   -1.95  CO2	 Pressure 144.6 atm, phi 0.598
-  H2(g)           -10.60    -13.80   -3.20  H2
+  H2(g)           -10.77    -13.97   -3.20  H2
   H2O(g)           -0.39     -0.01    0.38  H2O	 Pressure   1.5 atm, phi 0.278
-  O2(g)           -47.92    -51.09   -3.17  O2
+  O2(g)           -47.59    -50.76   -3.17  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -6691,53 +7302,53 @@ H2O(g)             0.21   1.640e+00  0.250   1.004e-01   1.149e-01   1.446e-02
 ----------------------------Description of solution----------------------------
 
                                        pH  =   3.134      Charge balance
-                                       pe  =   1.950      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  75°C)  = 416
-                          Density (g/cm³)  =   0.98999
+                                       pe  =  11.244      Adjusted to redox equilibrium
+      Specific Conductance (uS/cm,  75oC)  = 440
+                          Density (g/cm3)  =   0.98999
                                Volume (L)  =   1.05704
-                        Viscosity (mPa s)  =   0.39252
+                        Viscosity (mPa s)  =   0.38179
                         Activity of water  =   0.982
                  Ionic strength (mol/kgw)  =   7.592e-04
                        Mass of water (kg)  =   9.979e-01
-                 Total alkalinity (eq/kg)  =   1.220e-09
+                 Total alkalinity (eq/kg)  =   1.218e-09
                        Total CO2 (mol/kg)  =   1.105e+00
-                         Temperature (°C)  =  75.00
+                         Temperature (oC)  =  75.00
                            Pressure (atm)  = 157.24
-                  Electrical balance (eq)  =  -1.217e-09
+                  Electrical balance (eq)  =  -1.215e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  19
+                               Iterations  =  37
                                   Total H  = 1.107827e+02
                                   Total O  = 5.759684e+01
 
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
 
    H+              7.591e-04   7.347e-04    -3.120    -3.134    -0.014      0.00
    OH-             3.226e-10   3.117e-10    -9.491    -9.506    -0.015     -4.97
    H2O             5.551e+01   9.822e-01     1.744    -0.008     0.000     18.35
-C(-4)         2.777e-23
-   CH4             2.777e-23   2.777e-23   -22.556   -22.556     0.000     39.05
+C(-4)         0.000e+00
+   CH4             0.000e+00   0.000e+00   -96.909   -96.909     0.000     39.05
 C(4)          1.105e+00
    CO2             9.817e-01   9.818e-01    -0.008    -0.008     0.000     36.79
    (CO2)2          6.132e-02   6.133e-02    -1.212    -1.212     0.000     73.59
    HCO3-           7.592e-04   7.339e-04    -3.120    -3.134    -0.015     25.87
    CO3-2           1.006e-10   8.786e-11    -9.998   -10.056    -0.059     -3.38
-H(0)          5.378e-14
-   H2              2.689e-14   2.690e-14   -13.570   -13.570     0.000     28.50
-O(0)          0.000e+00
-   O2              0.000e+00   0.000e+00   -51.562   -51.562     0.000     32.56
+H(0)          1.389e-32
+   H2              6.943e-33   6.944e-33   -32.158   -32.158     0.000     28.50
+O(0)          8.229e-15
+   O2              4.115e-15   4.115e-15   -14.386   -14.386     0.000     32.56
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(348 K, 157 atm)
 
-  CH4(g)          -19.45    -22.56   -3.11  CH4
+  CH4(g)          -93.80    -96.91   -3.11  CH4
   CO2(g)            1.95     -0.01   -1.96  CO2	 Pressure 155.6 atm, phi 0.577
-  H2(g)           -10.37    -13.57   -3.20  H2
+  H2(g)           -28.96    -32.16   -3.20  H2
   H2O(g)           -0.39     -0.01    0.38  H2O	 Pressure   1.6 atm, phi 0.250
-  O2(g)           -48.39    -51.56   -3.18  O2
+  O2(g)           -11.21    -14.39   -3.18  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -6786,19 +7397,19 @@ H2O(g)             0.27   1.845e+00  0.224   1.149e-01   1.303e-01   1.547e-02
 ----------------------------Description of solution----------------------------
 
                                        pH  =   3.126      Charge balance
-                                       pe  =   1.990      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  75°C)  = 422
-                          Density (g/cm³)  =   0.99075
+                                       pe  =  11.176      Adjusted to redox equilibrium
+      Specific Conductance (uS/cm,  75oC)  = 447
+                          Density (g/cm3)  =   0.99075
                                Volume (L)  =   1.05719
-                        Viscosity (mPa s)  =   0.39313
+                        Viscosity (mPa s)  =   0.38213
                         Activity of water  =   0.982
                  Ionic strength (mol/kgw)  =   7.726e-04
                        Mass of water (kg)  =   9.976e-01
-                 Total alkalinity (eq/kg)  =   1.220e-09
+                 Total alkalinity (eq/kg)  =   1.218e-09
                        Total CO2 (mol/kg)  =   1.133e+00
-                         Temperature (°C)  =  75.00
+                         Temperature (oC)  =  75.00
                            Pressure (atm)  = 169.89
-                  Electrical balance (eq)  =  -1.217e-09
+                  Electrical balance (eq)  =  -1.215e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
                                Iterations  =  24
                                   Total H  = 1.107517e+02
@@ -6807,32 +7418,32 @@ H2O(g)             0.27   1.845e+00  0.224   1.149e-01   1.303e-01   1.547e-02
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
 
    H+              7.726e-04   7.475e-04    -3.112    -3.126    -0.014      0.00
    OH-             3.204e-10   3.095e-10    -9.494    -9.509    -0.015     -5.01
    H2O             5.551e+01   9.818e-01     1.744    -0.008     0.000     18.34
-C(-4)         1.540e-23
-   CH4             1.540e-23   1.540e-23   -22.812   -22.812     0.000     39.05
+C(-4)         0.000e+00
+   CH4             0.000e+00   0.000e+00   -96.305   -96.305     0.000     39.05
 C(4)          1.133e+00
    CO2             1.004e+00   1.004e+00     0.002     0.002     0.000     36.77
    (CO2)2          6.416e-02   6.417e-02    -1.193    -1.193     0.000     73.54
    HCO3-           7.726e-04   7.468e-04    -3.112    -3.127    -0.015     25.92
    CO3-2           1.019e-10   8.896e-11    -9.992   -10.051    -0.059     -3.26
-H(0)          4.576e-14
-   H2              2.288e-14   2.288e-14   -13.641   -13.640     0.000     28.50
-O(0)          0.000e+00
-   O2              0.000e+00   0.000e+00   -51.432   -51.432     0.000     32.53
+H(0)          1.938e-32
+   H2              9.688e-33   9.690e-33   -32.014   -32.014     0.000     28.50
+O(0)          4.126e-15
+   O2              2.063e-15   2.063e-15   -14.686   -14.685     0.000     32.53
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(348 K, 170 atm)
 
-  CH4(g)          -19.70    -22.81   -3.11  CH4
+  CH4(g)          -93.19    -96.31   -3.11  CH4
   CO2(g)            1.97      0.00   -1.97  CO2	 Pressure 168.0 atm, phi 0.555
-  H2(g)           -10.43    -13.64   -3.21  H2
+  H2(g)           -28.81    -32.01   -3.21  H2
   H2O(g)           -0.38     -0.01    0.38  H2O	 Pressure   1.8 atm, phi 0.224
-  O2(g)           -48.25    -51.43   -3.18  O2
+  O2(g)           -11.50    -14.69   -3.18  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -6881,19 +7492,19 @@ H2O(g)             0.32   2.085e+00  0.200   1.303e-01   1.467e-01   1.639e-02
 ----------------------------Description of solution----------------------------
 
                                        pH  =   3.118      Charge balance
-                                       pe  =   2.109      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  75°C)  = 429
-                          Density (g/cm³)  =   0.99159
+                                       pe  =  11.226      Adjusted to redox equilibrium
+      Specific Conductance (uS/cm,  75oC)  = 454
+                          Density (g/cm3)  =   0.99159
                                Volume (L)  =   1.05726
-                        Viscosity (mPa s)  =   0.39381
+                        Viscosity (mPa s)  =   0.38252
                         Activity of water  =   0.981
                  Ionic strength (mol/kgw)  =   7.871e-04
                        Mass of water (kg)  =   9.973e-01
-                 Total alkalinity (eq/kg)  =   1.219e-09
+                 Total alkalinity (eq/kg)  =   1.217e-09
                        Total CO2 (mol/kg)  =   1.162e+00
-                         Temperature (°C)  =  75.00
+                         Temperature (oC)  =  75.00
                            Pressure (atm)  = 184.57
-                  Electrical balance (eq)  =  -1.216e-09
+                  Electrical balance (eq)  =  -1.214e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
                                Iterations  =  28
                                   Total H  = 1.107190e+02
@@ -6902,32 +7513,32 @@ H2O(g)             0.32   2.085e+00  0.200   1.303e-01   1.467e-01   1.639e-02
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
 
    H+              7.871e-04   7.614e-04    -3.104    -3.118    -0.014      0.00
    OH-             3.184e-10   3.074e-10    -9.497    -9.512    -0.015     -5.05
    H2O             5.551e+01   9.814e-01     1.744    -0.008     0.000     18.33
-C(-4)         1.984e-24
-   CH4             1.984e-24   1.984e-24   -23.703   -23.702     0.000     39.05
+C(-4)         0.000e+00
+   CH4             0.000e+00   0.000e+00   -96.635   -96.635     0.000     39.05
 C(4)          1.162e+00
    CO2             1.027e+00   1.027e+00     0.012     0.012     0.000     36.75
    (CO2)2          6.714e-02   6.716e-02    -1.173    -1.173     0.000     73.49
    HCO3-           7.871e-04   7.606e-04    -3.104    -3.119    -0.015     25.99
    CO3-2           1.035e-10   9.026e-11    -9.985   -10.045    -0.060     -3.12
-H(0)          2.699e-14
-   H2              1.350e-14   1.350e-14   -13.870   -13.870     0.000     28.49
-O(0)          0.000e+00
-   O2              0.000e+00   0.000e+00   -50.986   -50.986     0.000     32.49
+H(0)          1.578e-32
+   H2              7.890e-33   7.891e-33   -32.103   -32.103     0.000     28.49
+O(0)          6.050e-15
+   O2              3.025e-15   3.026e-15   -14.519   -14.519     0.000     32.49
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(348 K, 185 atm)
 
-  CH4(g)          -20.58    -23.70   -3.12  CH4
+  CH4(g)          -93.51    -96.64   -3.12  CH4
   CO2(g)            1.99      0.01   -1.98  CO2	 Pressure 182.5 atm, phi 0.533
-  H2(g)           -10.66    -13.87   -3.21  H2
+  H2(g)           -28.89    -32.10   -3.21  H2
   H2O(g)           -0.38     -0.01    0.37  H2O	 Pressure   2.1 atm, phi 0.200
-  O2(g)           -47.80    -50.99   -3.19  O2
+  O2(g)           -11.33    -14.52   -3.19  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -6976,19 +7587,19 @@ H2O(g)             0.37   2.368e+00  0.178   1.467e-01   1.639e-01   1.719e-02
 ----------------------------Description of solution----------------------------
 
                                        pH  =   3.110      Charge balance
-                                       pe  =   2.181      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  75°C)  = 436
-                          Density (g/cm³)  =   0.99256
+                                       pe  =  11.350      Adjusted to redox equilibrium
+      Specific Conductance (uS/cm,  75oC)  = 462
+                          Density (g/cm3)  =   0.99256
                                Volume (L)  =   1.05726
-                        Viscosity (mPa s)  =   0.39457
+                        Viscosity (mPa s)  =   0.38298
                         Activity of water  =   0.981
                  Ionic strength (mol/kgw)  =   8.031e-04
                        Mass of water (kg)  =   9.970e-01
-                 Total alkalinity (eq/kg)  =   1.217e-09
+                 Total alkalinity (eq/kg)  =   1.215e-09
                        Total CO2 (mol/kg)  =   1.193e+00
-                         Temperature (°C)  =  75.00
+                         Temperature (oC)  =  75.00
                            Pressure (atm)  = 201.89
-                  Electrical balance (eq)  =  -1.213e-09
+                  Electrical balance (eq)  =  -1.211e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
                                Iterations  =  30
                                   Total H  = 1.106846e+02
@@ -6997,32 +7608,32 @@ H2O(g)             0.37   2.368e+00  0.178   1.467e-01   1.639e-01   1.719e-02
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
 
    H+              8.031e-04   7.766e-04    -3.095    -3.110    -0.015      0.00
    OH-             3.166e-10   3.056e-10    -9.499    -9.515    -0.015     -5.11
    H2O             5.551e+01   9.809e-01     1.744    -0.008     0.000     18.32
-C(-4)         6.179e-25
-   CH4             6.179e-25   6.180e-25   -24.209   -24.209     0.000     39.04
+C(-4)         0.000e+00
+   CH4             0.000e+00   0.000e+00   -97.563   -97.563     0.000     39.04
 C(4)          1.193e+00
    CO2             1.051e+00   1.052e+00     0.022     0.022     0.000     36.72
    (CO2)2          7.034e-02   7.035e-02    -1.153    -1.153     0.000     73.43
    HCO3-           8.031e-04   7.758e-04    -3.095    -3.110    -0.015     26.06
    CO3-2           1.054e-10   9.180e-11    -9.977   -10.037    -0.060     -2.95
-H(0)          1.982e-14
-   H2              9.909e-15   9.911e-15   -14.004   -14.004     0.000     28.49
-O(0)          0.000e+00
-   O2              0.000e+00   0.000e+00   -50.731   -50.731     0.000     32.45
+H(0)          9.091e-33
+   H2              4.545e-33   4.546e-33   -32.342   -32.342     0.000     28.49
+O(0)          1.764e-14
+   O2              8.820e-15   8.822e-15   -14.055   -14.054     0.000     32.45
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(348 K, 202 atm)
 
-  CH4(g)          -21.08    -24.21   -3.13  CH4
+  CH4(g)          -94.43    -97.56   -3.13  CH4
   CO2(g)            2.01      0.02   -1.99  CO2	 Pressure 199.5 atm, phi 0.510
-  H2(g)           -10.78    -14.00   -3.22  H2
+  H2(g)           -29.12    -32.34   -3.22  H2
   H2O(g)           -0.38     -0.01    0.37  H2O	 Pressure   2.4 atm, phi 0.178
-  O2(g)           -47.53    -50.73   -3.20  O2
+  O2(g)           -10.86    -14.05   -3.20  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -7071,19 +7682,19 @@ H2O(g)             0.43   2.704e+00  0.158   1.639e-01   1.818e-01   1.784e-02
 ----------------------------Description of solution----------------------------
 
                                        pH  =   3.100      Charge balance
-                                       pe  =   2.157      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  75°C)  = 444
-                          Density (g/cm³)  =   0.99369
+                                       pe  =  11.270      Adjusted to redox equilibrium
+      Specific Conductance (uS/cm,  75oC)  = 472
+                          Density (g/cm3)  =   0.99369
                                Volume (L)  =   1.05716
-                        Viscosity (mPa s)  =   0.39545
+                        Viscosity (mPa s)  =   0.38353
                         Activity of water  =   0.980
                  Ionic strength (mol/kgw)  =   8.210e-04
                        Mass of water (kg)  =   9.967e-01
-                 Total alkalinity (eq/kg)  =   1.216e-09
+                 Total alkalinity (eq/kg)  =   1.214e-09
                        Total CO2 (mol/kg)  =   1.226e+00
-                         Temperature (°C)  =  75.00
+                         Temperature (oC)  =  75.00
                            Pressure (atm)  = 222.54
-                  Electrical balance (eq)  =  -1.212e-09
+                  Electrical balance (eq)  =  -1.210e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
                                Iterations  =  52
                                   Total H  = 1.106489e+02
@@ -7092,32 +7703,32 @@ H2O(g)             0.43   2.704e+00  0.158   1.639e-01   1.818e-01   1.784e-02
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
 
    H+              8.210e-04   7.937e-04    -3.086    -3.100    -0.015      0.00
    OH-             3.151e-10   3.041e-10    -9.502    -9.517    -0.015     -5.17
    H2O             5.551e+01   9.804e-01     1.744    -0.009     0.000     18.30
-C(-4)         1.149e-24
-   CH4             1.149e-24   1.149e-24   -23.940   -23.940     0.000     39.04
+C(-4)         0.000e+00
+   CH4             0.000e+00   0.000e+00   -96.850   -96.850     0.000     39.04
 C(4)          1.226e+00
    CO2             1.077e+00   1.077e+00     0.032     0.032     0.000     36.68
    (CO2)2          7.382e-02   7.383e-02    -1.132    -1.132     0.000     73.37
    HCO3-           8.210e-04   7.928e-04    -3.086    -3.101    -0.015     26.14
    CO3-2           1.077e-10   9.367e-11    -9.968   -10.028    -0.061     -2.76
-H(0)          2.269e-14
-   H2              1.134e-14   1.135e-14   -13.945   -13.945     0.000     28.48
-O(0)          0.000e+00
-   O2              0.000e+00   0.000e+00   -50.866   -50.866     0.000     32.40
+H(0)          1.344e-32
+   H2              6.718e-33   6.719e-33   -32.173   -32.173     0.000     28.48
+O(0)          7.768e-15
+   O2              3.884e-15   3.885e-15   -14.411   -14.411     0.000     32.40
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(348 K, 223 atm)
 
-  CH4(g)          -20.80    -23.94   -3.14  CH4
+  CH4(g)          -93.71    -96.85   -3.14  CH4
   CO2(g)            2.03      0.03   -2.00  CO2	 Pressure 219.8 atm, phi 0.487
-  H2(g)           -10.72    -13.95   -3.23  H2
+  H2(g)           -28.94    -32.17   -3.23  H2
   H2O(g)           -0.37     -0.01    0.36  H2O	 Pressure   2.7 atm, phi 0.158
-  O2(g)           -47.66    -50.87   -3.21  O2
+  O2(g)           -11.20    -14.41   -3.21  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -7166,53 +7777,53 @@ H2O(g)             0.49   3.103e+00  0.140   1.818e-01   2.001e-01   1.830e-02
 ----------------------------Description of solution----------------------------
 
                                        pH  =   3.090      Charge balance
-                                       pe  =   2.124      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  75°C)  = 454
-                          Density (g/cm³)  =   0.99500
+                                       pe  =   9.947      Adjusted to redox equilibrium
+      Specific Conductance (uS/cm,  75oC)  = 482
+                          Density (g/cm3)  =   0.99500
                                Volume (L)  =   1.05696
-                        Viscosity (mPa s)  =   0.39647
+                        Viscosity (mPa s)  =   0.38420
                         Activity of water  =   0.980
                  Ionic strength (mol/kgw)  =   8.413e-04
                        Mass of water (kg)  =   9.964e-01
-                 Total alkalinity (eq/kg)  =   1.217e-09
+                 Total alkalinity (eq/kg)  =   1.215e-09
                        Total CO2 (mol/kg)  =   1.261e+00
-                         Temperature (°C)  =  75.00
+                         Temperature (oC)  =  75.00
                            Pressure (atm)  = 247.32
-                  Electrical balance (eq)  =  -1.212e-09
+                  Electrical balance (eq)  =  -1.210e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  60
+                               Iterations  =  64
                                   Total H  = 1.106123e+02
                                   Total O  = 5.781815e+01
 
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
 
    H+              8.413e-04   8.131e-04    -3.075    -3.090    -0.015      0.00
    OH-             3.140e-10   3.030e-10    -9.503    -9.519    -0.016     -5.24
    H2O             5.551e+01   9.799e-01     1.744    -0.009     0.000     18.28
-C(-4)         2.508e-24
-   CH4             2.508e-24   2.509e-24   -23.601   -23.601     0.000     39.03
+C(-4)         0.000e+00
+   CH4             0.000e+00   0.000e+00   -86.179   -86.178     0.000     39.03
 C(4)          1.261e+00
    CO2             1.104e+00   1.105e+00     0.043     0.043     0.000     36.64
    (CO2)2          7.762e-02   7.764e-02    -1.110    -1.110     0.000     73.28
    HCO3-           8.413e-04   8.122e-04    -3.075    -3.090    -0.015     26.24
    CO3-2           1.105e-10   9.594e-11    -9.957   -10.018    -0.061     -2.53
-H(0)          2.696e-14
-   H2              1.348e-14   1.348e-14   -13.870   -13.870     0.000     28.47
-O(0)          0.000e+00
-   O2              0.000e+00   0.000e+00   -51.036   -51.036     0.000     32.34
+H(0)          6.113e-30
+   H2              3.057e-30   3.057e-30   -29.515   -29.515     0.000     28.47
+O(0)          3.582e-20
+   O2              1.791e-20   1.791e-20   -19.747   -19.747     0.000     32.34
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(348 K, 247 atm)
 
-  CH4(g)          -20.44    -23.60   -3.16  CH4
+  CH4(g)          -83.02    -86.18   -3.16  CH4
   CO2(g)            2.05      0.04   -2.01  CO2	 Pressure 244.2 atm, phi 0.464
-  H2(g)           -10.63    -13.87   -3.24  H2
+  H2(g)           -26.28    -29.51   -3.24  H2
   H2O(g)           -0.36     -0.01    0.35  H2O	 Pressure   3.1 atm, phi 0.140
-  O2(g)           -47.82    -51.04   -3.22  O2
+  O2(g)           -16.53    -19.75   -3.22  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -7261,19 +7872,19 @@ H2O(g)             0.55   3.579e+00  0.123   2.001e-01   2.186e-01   1.854e-02
 ----------------------------Description of solution----------------------------
 
                                        pH  =   3.078      Charge balance
-                                       pe  =   2.151      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  75°C)  = 464
-                          Density (g/cm³)  =   0.99654
+                                       pe  =  11.302      Adjusted to redox equilibrium
+      Specific Conductance (uS/cm,  75oC)  = 495
+                          Density (g/cm3)  =   0.99654
                                Volume (L)  =   1.05664
-                        Viscosity (mPa s)  =   0.39765
+                        Viscosity (mPa s)  =   0.38499
                         Activity of water  =   0.979
                  Ionic strength (mol/kgw)  =   8.646e-04
                        Mass of water (kg)  =   9.960e-01
-                 Total alkalinity (eq/kg)  =   1.217e-09
+                 Total alkalinity (eq/kg)  =   1.215e-09
                        Total CO2 (mol/kg)  =   1.298e+00
-                         Temperature (°C)  =  75.00
+                         Temperature (oC)  =  75.00
                            Pressure (atm)  = 277.14
-                  Electrical balance (eq)  =  -1.212e-09
+                  Electrical balance (eq)  =  -1.210e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
                                Iterations  =  67
                                   Total H  = 1.105752e+02
@@ -7282,32 +7893,32 @@ H2O(g)             0.55   3.579e+00  0.123   2.001e-01   2.186e-01   1.854e-02
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
 
    H+              8.646e-04   8.353e-04    -3.063    -3.078    -0.015      0.00
    OH-             3.134e-10   3.023e-10    -9.504    -9.520    -0.016     -5.33
    H2O             5.551e+01   9.793e-01     1.744    -0.009     0.000     18.26
-C(-4)         1.866e-24
-   CH4             1.866e-24   1.866e-24   -23.729   -23.729     0.000     39.03
+C(-4)         0.000e+00
+   CH4             0.000e+00   0.000e+00   -96.937   -96.937     0.000     39.03
 C(4)          1.298e+00
    CO2             1.134e+00   1.134e+00     0.055     0.055     0.000     36.59
    (CO2)2          8.181e-02   8.183e-02    -1.087    -1.087     0.000     73.19
    HCO3-           8.646e-04   8.343e-04    -3.063    -3.079    -0.015     26.36
    CO3-2           1.139e-10   9.872e-11    -9.944   -10.006    -0.062     -2.26
-H(0)          2.439e-14
-   H2              1.219e-14   1.220e-14   -13.914   -13.914     0.000     28.45
-O(0)          0.000e+00
-   O2              0.000e+00   0.000e+00   -50.973   -50.973     0.000     32.27
+H(0)          1.216e-32
+   H2              6.082e-33   6.084e-33   -32.216   -32.216     0.000     28.45
+O(0)          8.554e-15
+   O2              4.277e-15   4.278e-15   -14.369   -14.369     0.000     32.27
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(348 K, 277 atm)
 
-  CH4(g)          -20.55    -23.73   -3.18  CH4
+  CH4(g)          -93.76    -96.94   -3.18  CH4
   CO2(g)            2.08      0.05   -2.03  CO2	 Pressure 273.6 atm, phi 0.441
-  H2(g)           -10.66    -13.91   -3.25  H2
+  H2(g)           -28.96    -32.22   -3.25  H2
   H2O(g)           -0.36     -0.01    0.35  H2O	 Pressure   3.6 atm, phi 0.123
-  O2(g)           -47.74    -50.97   -3.23  O2
+  O2(g)           -11.14    -14.37   -3.23  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -7356,19 +7967,19 @@ H2O(g)             0.62   4.146e+00  0.109   2.186e-01   2.371e-01   1.851e-02
 ----------------------------Description of solution----------------------------
 
                                        pH  =   3.065      Charge balance
-                                       pe  =   2.230      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  75°C)  = 477
-                          Density (g/cm³)  =   0.99835
+                                       pe  =  11.366      Adjusted to redox equilibrium
+      Specific Conductance (uS/cm,  75oC)  = 509
+                          Density (g/cm3)  =   0.99835
                                Volume (L)  =   1.05616
-                        Viscosity (mPa s)  =   0.39904
+                        Viscosity (mPa s)  =   0.38595
                         Activity of water  =   0.979
                  Ionic strength (mol/kgw)  =   8.914e-04
                        Mass of water (kg)  =   9.957e-01
-                 Total alkalinity (eq/kg)  =   1.217e-09
+                 Total alkalinity (eq/kg)  =   1.215e-09
                        Total CO2 (mol/kg)  =   1.339e+00
-                         Temperature (°C)  =  75.00
+                         Temperature (oC)  =  75.00
                            Pressure (atm)  = 313.08
-                  Electrical balance (eq)  =  -1.212e-09
+                  Electrical balance (eq)  =  -1.210e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
                                Iterations  =  76
                                   Total H  = 1.105382e+02
@@ -7377,32 +7988,32 @@ H2O(g)             0.62   4.146e+00  0.109   2.186e-01   2.371e-01   1.851e-02
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
 
    H+              8.914e-04   8.608e-04    -3.050    -3.065    -0.015      0.00
    OH-             3.135e-10   3.022e-10    -9.504    -9.520    -0.016     -5.43
    H2O             5.551e+01   9.787e-01     1.744    -0.009     0.000     18.23
-C(-4)         5.452e-25
-   CH4             5.452e-25   5.453e-25   -24.263   -24.263     0.000     39.02
+C(-4)         0.000e+00
+   CH4             0.000e+00   0.000e+00   -97.349   -97.349     0.000     39.02
 C(4)          1.339e+00
    CO2             1.165e+00   1.166e+00     0.066     0.067     0.000     36.53
    (CO2)2          8.643e-02   8.645e-02    -1.063    -1.063     0.000     73.07
    HCO3-           8.914e-04   8.598e-04    -3.050    -3.066    -0.016     26.50
    CO3-2           1.180e-10   1.021e-10    -9.928    -9.991    -0.063     -1.94
-H(0)          1.739e-14
-   H2              8.695e-15   8.697e-15   -14.061   -14.061     0.000     28.44
-O(0)          0.000e+00
-   O2              0.000e+00   0.000e+00   -50.708   -50.708     0.000     32.18
+H(0)          9.308e-33
+   H2              4.654e-33   4.655e-33   -32.332   -32.332     0.000     28.44
+O(0)          1.367e-14
+   O2              6.833e-15   6.834e-15   -14.165   -14.165     0.000     32.18
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(348 K, 313 atm)
 
-  CH4(g)          -21.07    -24.26   -3.20  CH4
+  CH4(g)          -94.15    -97.35   -3.20  CH4
   CO2(g)            2.11      0.07   -2.05  CO2	 Pressure 308.9 atm, phi 0.420
-  H2(g)           -10.79    -14.06   -3.27  H2
+  H2(g)           -29.06    -32.33   -3.27  H2
   H2O(g)           -0.35     -0.01    0.34  H2O	 Pressure   4.1 atm, phi 0.109
-  O2(g)           -47.46    -50.71   -3.25  O2
+  O2(g)           -10.91    -14.17   -3.25  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -7451,66 +8062,59 @@ H2O(g)             0.68   4.819e+00  0.096   2.371e-01   2.553e-01   1.819e-02
 ----------------------------Description of solution----------------------------
 
                                        pH  =   3.050      Charge balance
-                                       pe  =   2.295      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  75°C)  = 491
-                          Density (g/cm³)  =   1.00048
+                                       pe  =  11.467      Adjusted to redox equilibrium
+      Specific Conductance (uS/cm,  75oC)  = 525
+                          Density (g/cm3)  =   1.00048
                                Volume (L)  =   1.05549
-                        Viscosity (mPa s)  =   0.40068
+                        Viscosity (mPa s)  =   0.38711
                         Activity of water  =   0.978
                  Ionic strength (mol/kgw)  =   9.224e-04
                        Mass of water (kg)  =   9.954e-01
-                 Total alkalinity (eq/kg)  =   1.217e-09
+                 Total alkalinity (eq/kg)  =   1.215e-09
                        Total CO2 (mol/kg)  =   1.383e+00
-                         Temperature (°C)  =  75.00
+                         Temperature (oC)  =  75.00
                            Pressure (atm)  = 356.38
-                  Electrical balance (eq)  =  -1.212e-09
+                  Electrical balance (eq)  =  -1.210e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  86
+                               Iterations  =  85
                                   Total H  = 1.105018e+02
                                   Total O  = 5.800454e+01
 
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
 
    H+              9.224e-04   8.903e-04    -3.035    -3.050    -0.015      0.00
    OH-             3.144e-10   3.029e-10    -9.502    -9.519    -0.016     -5.54
    H2O             5.551e+01   9.780e-01     1.744    -0.010     0.000     18.20
-C(-4)         2.089e-25
-   CH4             2.089e-25   2.090e-25   -24.680   -24.680     0.000     39.01
+C(-4)         0.000e+00
+   CH4             0.000e+00   0.000e+00   -98.051   -98.051     0.000     39.01
 C(4)          1.383e+00
    CO2             1.199e+00   1.199e+00     0.079     0.079     0.000     36.47
    (CO2)2          9.152e-02   9.154e-02    -1.038    -1.038     0.000     72.93
    HCO3-           9.224e-04   8.892e-04    -3.035    -3.051    -0.016     26.67
    CO3-2           1.231e-10   1.064e-10    -9.910    -9.973    -0.064     -1.57
-H(0)          1.320e-14
-   H2              6.602e-15   6.603e-15   -14.180   -14.180     0.000     28.42
-O(0)          0.000e+00
-   O2              0.000e+00   0.000e+00   -50.504   -50.504     0.000     32.08
+H(0)          5.997e-33
+   H2              2.998e-33   2.999e-33   -32.523   -32.523     0.000     28.42
+O(0)          3.038e-14
+   O2              1.519e-14   1.519e-14   -13.818   -13.818     0.000     32.08
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(348 K, 356 atm)
 
-  CH4(g)          -21.46    -24.68   -3.22  CH4
+  CH4(g)          -94.83    -98.05   -3.22  CH4
   CO2(g)            2.15      0.08   -2.07  CO2	 Pressure 351.6 atm, phi 0.401
-  H2(g)           -10.89    -14.18   -3.29  H2
+  H2(g)           -29.24    -32.52   -3.29  H2
   H2O(g)           -0.33     -0.01    0.32  H2O	 Pressure   4.8 atm, phi 0.096
-  O2(g)           -47.23    -50.50   -3.27  O2
+  O2(g)           -10.55    -13.82   -3.27  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
 
 Reaction step 22.
 
-WARNING: Numerical method failed, switching to numerical derivatives.
-WARNING: Maximum iterations exceeded, 100
-
-WARNING: Numerical method failed with this set of convergence parameters.
-
-WARNING: Trying smaller step size, pe step size 10, 5 ... 
-
 Using solution 1.	
 Using gas phase 1.	
 Using temperature 3.	
@@ -7553,53 +8157,53 @@ H2O(g)             0.75   5.616e+00  0.085   2.553e-01   2.728e-01   1.752e-02
 ----------------------------Description of solution----------------------------
 
                                        pH  =   3.034      Charge balance
-                                       pe  =  12.341      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  75°C)  = 508
-                          Density (g/cm³)  =   1.00298
+                                       pe  =  11.488      Adjusted to redox equilibrium
+      Specific Conductance (uS/cm,  75oC)  = 544
+                          Density (g/cm3)  =   1.00298
                                Volume (L)  =   1.05459
-                        Viscosity (mPa s)  =   0.40260
+                        Viscosity (mPa s)  =   0.38850
                         Activity of water  =   0.977
                  Ionic strength (mol/kgw)  =   9.585e-04
                        Mass of water (kg)  =   9.951e-01
-                 Total alkalinity (eq/kg)  =   1.217e-09
+                 Total alkalinity (eq/kg)  =   1.216e-09
                        Total CO2 (mol/kg)  =   1.431e+00
-                         Temperature (°C)  =  75.00
+                         Temperature (oC)  =  75.00
                            Pressure (atm)  = 408.56
-                  Electrical balance (eq)  =  -1.211e-09
+                  Electrical balance (eq)  =  -1.210e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  = 122 (223 overall)
+                               Iterations  =  96
                                   Total H  = 1.104668e+02
                                   Total O  = 5.808036e+01
 
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
 
    H+              9.585e-04   9.247e-04    -3.018    -3.034    -0.016      0.00
    OH-             3.166e-10   3.048e-10    -9.500    -9.516    -0.016     -5.68
    H2O             5.551e+01   9.773e-01     1.744    -0.010     0.000     18.16
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -104.932  -104.932     0.000     39.00
+   CH4             0.000e+00   0.000e+00   -98.108   -98.108     0.000     39.00
 C(4)          1.431e+00
    CO2             1.235e+00   1.236e+00     0.092     0.092     0.000     36.39
    (CO2)2          9.711e-02   9.713e-02    -1.013    -1.013     0.000     72.77
    HCO3-           9.585e-04   9.235e-04    -3.018    -3.035    -0.016     26.86
    CO3-2           1.295e-10   1.116e-10    -9.888    -9.952    -0.065     -1.13
-H(0)          1.096e-34
-   H2              5.478e-35   5.479e-35   -34.261   -34.261     0.000     28.40
-O(0)          8.268e-11
-   O2              4.134e-11   4.135e-11   -10.384   -10.384     0.000     31.97
+H(0)          5.566e-33
+   H2              2.783e-33   2.784e-33   -32.555   -32.555     0.000     28.40
+O(0)          3.202e-14
+   O2              1.601e-14   1.602e-14   -13.796   -13.795     0.000     31.97
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(348 K, 409 atm)
 
-  CH4(g)         -101.68   -104.93   -3.25  CH4
+  CH4(g)          -94.85    -98.11   -3.25  CH4
   CO2(g)            2.19      0.09   -2.10  CO2	 Pressure 402.9 atm, phi 0.385
-  H2(g)           -30.95    -34.26   -3.31  H2
+  H2(g)           -29.25    -32.56   -3.31  H2
   H2O(g)           -0.32     -0.01    0.31  H2O	 Pressure   5.6 atm, phi 0.085
-  O2(g)            -7.09    -10.38   -3.30  O2
+  O2(g)           -10.50    -13.80   -3.30  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -7655,53 +8259,53 @@ H2O(g)             0.82   6.552e+00  0.076   2.728e-01   2.893e-01   1.646e-02
 ----------------------------Description of solution----------------------------
 
                                        pH  =   3.016      Charge balance
-                                       pe  =  12.359      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  75°C)  = 527
-                          Density (g/cm³)  =   1.00591
+                                       pe  =  12.726      Adjusted to redox equilibrium
+      Specific Conductance (uS/cm,  75oC)  = 567
+                          Density (g/cm3)  =   1.00591
                                Volume (L)  =   1.05341
-                        Viscosity (mPa s)  =   0.40487
+                        Viscosity (mPa s)  =   0.39018
                         Activity of water  =   0.977
                  Ionic strength (mol/kgw)  =   1.001e-03
                        Mass of water (kg)  =   9.948e-01
-                 Total alkalinity (eq/kg)  =   1.218e-09
+                 Total alkalinity (eq/kg)  =   1.216e-09
                        Total CO2 (mol/kg)  =   1.481e+00
-                         Temperature (°C)  =  75.00
+                         Temperature (oC)  =  75.00
                            Pressure (atm)  = 471.44
-                  Electrical balance (eq)  =  -1.211e-09
+                  Electrical balance (eq)  =  -1.209e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  35 (136 overall)
+                               Iterations  =  37 (138 overall)
                                   Total H  = 1.104339e+02
                                   Total O  = 5.816398e+01
 
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
 
    H+              1.001e-03   9.647e-04    -3.000    -3.016    -0.016      0.00
    OH-             3.203e-10   3.082e-10    -9.494    -9.511    -0.017     -5.84
    H2O             5.551e+01   9.766e-01     1.744    -0.010     0.000     18.11
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -104.948  -104.948     0.000     38.98
+   CH4             0.000e+00   0.000e+00  -107.886  -107.886     0.000     38.98
 C(4)          1.481e+00
    CO2             1.274e+00   1.274e+00     0.105     0.105     0.000     36.29
    (CO2)2          1.032e-01   1.033e-01    -0.986    -0.986     0.000     72.58
    HCO3-           1.001e-03   9.634e-04    -3.000    -3.016    -0.016     27.09
    CO3-2           1.374e-10   1.181e-10    -9.862    -9.928    -0.066     -0.62
-H(0)          1.034e-34
-   H2              5.169e-35   5.170e-35   -34.287   -34.286     0.000     28.38
-O(0)          8.270e-11
-   O2              4.135e-11   4.136e-11   -10.384   -10.383     0.000     31.83
+H(0)          1.905e-35
+   H2              9.523e-36   9.525e-36   -35.021   -35.021     0.000     28.38
+O(0)          2.437e-09
+   O2              1.218e-09   1.219e-09    -8.914    -8.914     0.000     31.83
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(348 K, 471 atm)
 
-  CH4(g)         -101.66   -104.95   -3.29  CH4
+  CH4(g)         -104.59   -107.89   -3.29  CH4
   CO2(g)            2.24      0.11   -2.13  CO2	 Pressure 464.9 atm, phi 0.372
-  H2(g)           -30.95    -34.29   -3.34  H2
+  H2(g)           -31.69    -35.02   -3.34  H2
   H2O(g)           -0.30     -0.01    0.29  H2O	 Pressure   6.6 atm, phi 0.076
-  O2(g)            -7.06    -10.38   -3.33  O2
+  O2(g)            -5.59     -8.91   -3.33  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -7757,53 +8361,53 @@ H2O(g)             0.88   7.646e+00  0.068   2.893e-01   3.042e-01   1.496e-02
 ----------------------------Description of solution----------------------------
 
                                        pH  =   2.995      Charge balance
-                                       pe  =  12.378      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  75°C)  = 550
-                          Density (g/cm³)  =   1.00936
+                                       pe  =  12.745      Adjusted to redox equilibrium
+      Specific Conductance (uS/cm,  75oC)  = 593
+                          Density (g/cm3)  =   1.00936
                                Volume (L)  =   1.05188
-                        Viscosity (mPa s)  =   0.40755
+                        Viscosity (mPa s)  =   0.39221
                         Activity of water  =   0.976
                  Ionic strength (mol/kgw)  =   1.050e-03
                        Mass of water (kg)  =   9.945e-01
-                 Total alkalinity (eq/kg)  =   1.218e-09
+                 Total alkalinity (eq/kg)  =   1.216e-09
                        Total CO2 (mol/kg)  =   1.535e+00
-                         Temperature (°C)  =  75.00
+                         Temperature (oC)  =  75.00
                            Pressure (atm)  = 547.25
-                  Electrical balance (eq)  =  -1.211e-09
+                  Electrical balance (eq)  =  -1.209e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  36 (137 overall)
+                               Iterations  =  35 (136 overall)
                                   Total H  = 1.104039e+02
                                   Total O  = 5.825586e+01
 
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
 
    H+              1.050e-03   1.012e-03    -2.979    -2.995    -0.016      0.00
    OH-             3.262e-10   3.137e-10    -9.486    -9.504    -0.017     -6.01
    H2O             5.551e+01   9.757e-01     1.744    -0.011     0.000     18.05
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -104.969  -104.969     0.000     38.96
+   CH4             0.000e+00   0.000e+00  -107.907  -107.907     0.000     38.96
 C(4)          1.535e+00
    CO2             1.314e+00   1.315e+00     0.119     0.119     0.000     36.18
    (CO2)2          1.099e-01   1.100e-01    -0.959    -0.959     0.000     72.36
    HCO3-           1.050e-03   1.010e-03    -2.979    -2.996    -0.017     27.35
    CO3-2           1.474e-10   1.263e-10    -9.832    -9.899    -0.067     -0.02
-H(0)          9.645e-35
-   H2              4.822e-35   4.824e-35   -34.317   -34.317     0.000     28.36
-O(0)          8.270e-11
-   O2              4.135e-11   4.136e-11   -10.383   -10.383     0.000     31.68
+H(0)          1.777e-35
+   H2              8.883e-36   8.886e-36   -35.051   -35.051     0.000     28.36
+O(0)          2.437e-09
+   O2              1.219e-09   1.219e-09    -8.914    -8.914     0.000     31.68
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(348 K, 547 atm)
 
-  CH4(g)         -101.63   -104.97   -3.34  CH4
+  CH4(g)         -104.57   -107.91   -3.34  CH4
   CO2(g)            2.29      0.12   -2.17  CO2	 Pressure 539.6 atm, phi 0.364
-  H2(g)           -30.95    -34.32   -3.37  H2
+  H2(g)           -31.68    -35.05   -3.37  H2
   H2O(g)           -0.28     -0.01    0.27  H2O	 Pressure   7.6 atm, phi 0.068
-  O2(g)            -7.02    -10.38   -3.36  O2
+  O2(g)            -5.55     -8.91   -3.36  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -7859,19 +8463,19 @@ H2O(g)             0.95   8.913e+00  0.062   3.042e-01   3.172e-01   1.297e-02
 ----------------------------Description of solution----------------------------
 
                                        pH  =   2.972      Charge balance
-                                       pe  =  12.400      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  75°C)  = 577
-                          Density (g/cm³)  =   1.01339
+                                       pe  =  12.767      Adjusted to redox equilibrium
+      Specific Conductance (uS/cm,  75oC)  = 624
+                          Density (g/cm3)  =   1.01339
                                Volume (L)  =   1.04992
-                        Viscosity (mPa s)  =   0.41074
+                        Viscosity (mPa s)  =   0.39467
                         Activity of water  =   0.975
                  Ionic strength (mol/kgw)  =   1.108e-03
                        Mass of water (kg)  =   9.943e-01
-                 Total alkalinity (eq/kg)  =   1.218e-09
+                 Total alkalinity (eq/kg)  =   1.216e-09
                        Total CO2 (mol/kg)  =   1.593e+00
-                         Temperature (°C)  =  75.00
+                         Temperature (oC)  =  75.00
                            Pressure (atm)  = 638.75
-                  Electrical balance (eq)  =  -1.211e-09
+                  Electrical balance (eq)  =  -1.209e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
                                Iterations  =  36 (137 overall)
                                   Total H  = 1.103780e+02
@@ -7880,32 +8484,32 @@ H2O(g)             0.95   8.913e+00  0.062   3.042e-01   3.172e-01   1.297e-02
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
 
    H+              1.108e-03   1.067e-03    -2.955    -2.972    -0.016      0.00
    OH-             3.351e-10   3.220e-10    -9.475    -9.492    -0.017     -6.22
    H2O             5.551e+01   9.749e-01     1.744    -0.011     0.000     17.99
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -104.996  -104.996     0.000     38.94
+   CH4             0.000e+00   0.000e+00  -107.935  -107.935     0.000     38.94
 C(4)          1.593e+00
    CO2             1.357e+00   1.357e+00     0.133     0.133     0.000     36.05
    (CO2)2          1.172e-01   1.173e-01    -0.931    -0.931     0.000     72.11
    HCO3-           1.108e-03   1.065e-03    -2.955    -2.973    -0.017     27.65
    CO3-2           1.600e-10   1.367e-10    -9.796    -9.864    -0.068      0.66
-H(0)          8.872e-35
-   H2              4.436e-35   4.437e-35   -34.353   -34.353     0.000     28.33
-O(0)          8.272e-11
-   O2              4.136e-11   4.137e-11   -10.383   -10.383     0.000     31.50
+H(0)          1.634e-35
+   H2              8.171e-36   8.174e-36   -35.088   -35.088     0.000     28.33
+O(0)          2.438e-09
+   O2              1.219e-09   1.219e-09    -8.914    -8.914     0.000     31.50
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(348 K, 639 atm)
 
-  CH4(g)         -101.61   -105.00   -3.39  CH4
+  CH4(g)         -104.54   -107.93   -3.39  CH4
   CO2(g)            2.36      0.13   -2.22  CO2	 Pressure 629.8 atm, phi 0.360
-  H2(g)           -30.95    -34.35   -3.41  H2
+  H2(g)           -31.68    -35.09   -3.41  H2
   H2O(g)           -0.26     -0.01    0.25  H2O	 Pressure   8.9 atm, phi 0.062
-  O2(g)            -6.98    -10.38   -3.40  O2
+  O2(g)            -5.51     -8.91   -3.40  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -7961,53 +8565,53 @@ H2O(g)             1.02   1.037e+01  0.057   3.172e-01   3.276e-01   1.043e-02
 ----------------------------Description of solution----------------------------
 
                                        pH  =   2.946      Charge balance
-                                       pe  =  12.424      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  75°C)  = 609
-                          Density (g/cm³)  =   1.01812
+                                       pe  =  12.791      Adjusted to redox equilibrium
+      Specific Conductance (uS/cm,  75oC)  = 660
+                          Density (g/cm3)  =   1.01812
                                Volume (L)  =   1.04745
-                        Viscosity (mPa s)  =   0.41455
+                        Viscosity (mPa s)  =   0.39767
                         Activity of water  =   0.974
                  Ionic strength (mol/kgw)  =   1.177e-03
                        Mass of water (kg)  =   9.941e-01
-                 Total alkalinity (eq/kg)  =   1.217e-09
+                 Total alkalinity (eq/kg)  =   1.216e-09
                        Total CO2 (mol/kg)  =   1.653e+00
-                         Temperature (°C)  =  75.00
+                         Temperature (oC)  =  75.00
                            Pressure (atm)  = 749.41
-                  Electrical balance (eq)  =  -1.210e-09
+                  Electrical balance (eq)  =  -1.209e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  33 (134 overall)
+                               Iterations  =  36 (137 overall)
                                   Total H  = 1.103572e+02
                                   Total O  = 5.846543e+01
 
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
 
    H+              1.177e-03   1.132e-03    -2.929    -2.946    -0.017      0.00
    OH-             3.482e-10   3.342e-10    -9.458    -9.476    -0.018     -6.45
    H2O             5.551e+01   9.740e-01     1.744    -0.011     0.000     17.91
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -105.032  -105.032     0.000     38.91
+   CH4             0.000e+00   0.000e+00  -107.971  -107.971     0.000     38.91
 C(4)          1.653e+00
    CO2             1.402e+00   1.402e+00     0.147     0.147     0.000     35.91
    (CO2)2          1.251e-01   1.251e-01    -0.903    -0.903     0.000     71.82
    HCO3-           1.177e-03   1.131e-03    -2.929    -2.947    -0.017     27.99
    CO3-2           1.762e-10   1.500e-10    -9.754    -9.824    -0.070      1.44
-H(0)          8.024e-35
-   H2              4.012e-35   4.013e-35   -34.397   -34.397     0.000     28.29
-O(0)          8.272e-11
-   O2              4.136e-11   4.137e-11   -10.383   -10.383     0.000     31.30
+H(0)          1.478e-35
+   H2              7.390e-36   7.392e-36   -35.131   -35.131     0.000     28.29
+O(0)          2.438e-09
+   O2              1.219e-09   1.219e-09    -8.914    -8.914     0.000     31.30
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(348 K, 749 atm)
 
-  CH4(g)         -101.58   -105.03   -3.46  CH4
+  CH4(g)         -104.51   -107.97   -3.46  CH4
   CO2(g)            2.43      0.15   -2.28  CO2	 Pressure 739.0 atm, phi 0.363
-  H2(g)           -30.94    -34.40   -3.45  H2
+  H2(g)           -31.68    -35.13   -3.45  H2
   H2O(g)           -0.23     -0.01    0.22  H2O	 Pressure  10.4 atm, phi 0.057
-  O2(g)            -6.93    -10.38   -3.45  O2
+  O2(g)            -5.46     -8.91   -3.45  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -8063,53 +8667,53 @@ H2O(g)             1.08   1.202e+01  0.053   3.276e-01   3.349e-01   7.291e-03
 ----------------------------Description of solution----------------------------
 
                                        pH  =   2.917      Charge balance
-                                       pe  =  12.450      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  75°C)  = 646
-                          Density (g/cm³)  =   1.02365
+                                       pe  =  12.818      Adjusted to redox equilibrium
+      Specific Conductance (uS/cm,  75oC)  = 704
+                          Density (g/cm3)  =   1.02365
                                Volume (L)  =   1.04435
-                        Viscosity (mPa s)  =   0.41911
+                        Viscosity (mPa s)  =   0.40132
                         Activity of water  =   0.973
                  Ionic strength (mol/kgw)  =   1.259e-03
                        Mass of water (kg)  =   9.939e-01
-                 Total alkalinity (eq/kg)  =   1.217e-09
+                 Total alkalinity (eq/kg)  =   1.216e-09
                        Total CO2 (mol/kg)  =   1.716e+00
-                         Temperature (°C)  =  75.00
+                         Temperature (oC)  =  75.00
                            Pressure (atm)  = 883.67
-                  Electrical balance (eq)  =  -1.210e-09
+                  Electrical balance (eq)  =  -1.209e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  36 (137 overall)
+                               Iterations  =  34 (135 overall)
                                   Total H  = 1.103426e+02
                                   Total O  = 5.858312e+01
 
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
 
    H+              1.259e-03   1.210e-03    -2.900    -2.917    -0.017      0.00
    OH-             3.673e-10   3.521e-10    -9.435    -9.453    -0.018     -6.70
    H2O             5.551e+01   9.731e-01     1.744    -0.012     0.000     17.82
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -105.078  -105.077     0.000     38.88
+   CH4             0.000e+00   0.000e+00  -108.016  -108.016     0.000     38.88
 C(4)          1.716e+00
    CO2             1.448e+00   1.448e+00     0.161     0.161     0.000     35.74
    (CO2)2          1.335e-01   1.335e-01    -0.875    -0.875     0.000     71.48
    HCO3-           1.259e-03   1.208e-03    -2.900    -2.918    -0.018     28.38
    CO3-2           1.974e-10   1.673e-10    -9.705    -9.776    -0.072      2.33
-H(0)          7.106e-35
-   H2              3.553e-35   3.554e-35   -34.449   -34.449     0.000     28.26
-O(0)          8.273e-11
-   O2              4.137e-11   4.138e-11   -10.383   -10.383     0.000     31.07
+H(0)          1.309e-35
+   H2              6.545e-36   6.546e-36   -35.184   -35.184     0.000     28.26
+O(0)          2.439e-09
+   O2              1.219e-09   1.220e-09    -8.914    -8.914     0.000     31.07
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(348 K, 884 atm)
 
-  CH4(g)         -101.54   -105.08   -3.53  CH4
+  CH4(g)         -104.48   -108.02   -3.53  CH4
   CO2(g)            2.51      0.16   -2.35  CO2	 Pressure 871.7 atm, phi 0.375
-  H2(g)           -30.94    -34.45   -3.51  H2
+  H2(g)           -31.67    -35.18   -3.51  H2
   H2O(g)           -0.20     -0.01    0.18  H2O	 Pressure  12.0 atm, phi 0.053
-  O2(g)            -6.87    -10.38   -3.52  O2
+  O2(g)            -5.40     -8.91   -3.52  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -8165,53 +8769,53 @@ H2O(g)             1.14   1.386e+01  0.051   3.349e-01   3.384e-01   3.493e-03
 ----------------------------Description of solution----------------------------
 
                                        pH  =   2.885      Charge balance
-                                       pe  =  12.480      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  75°C)  = 692
-                          Density (g/cm³)  =   1.03011
+                                       pe  =  12.847      Adjusted to redox equilibrium
+      Specific Conductance (uS/cm,  75oC)  = 756
+                          Density (g/cm3)  =   1.03011
                                Volume (L)  =   1.04050
-                        Viscosity (mPa s)  =   0.42463
+                        Viscosity (mPa s)  =   0.40581
                         Activity of water  =   0.972
                  Ionic strength (mol/kgw)  =   1.357e-03
                        Mass of water (kg)  =   9.939e-01
-                 Total alkalinity (eq/kg)  =   1.218e-09
+                 Total alkalinity (eq/kg)  =   1.217e-09
                        Total CO2 (mol/kg)  =   1.781e+00
-                         Temperature (°C)  =  75.00
+                         Temperature (oC)  =  75.00
                            Pressure (atm)  = 1047.32
-                  Electrical balance (eq)  =  -1.211e-09
+                  Electrical balance (eq)  =  -1.209e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  34 (135 overall)
+                               Iterations  =  37 (138 overall)
                                   Total H  = 1.103356e+02
                                   Total O  = 5.870889e+01
 
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
 
    H+              1.357e-03   1.303e-03    -2.867    -2.885    -0.018      0.00
    OH-             3.950e-10   3.783e-10    -9.403    -9.422    -0.019     -6.98
    H2O             5.551e+01   9.721e-01     1.744    -0.012     0.000     17.72
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -105.136  -105.136     0.000     38.84
+   CH4             0.000e+00   0.000e+00  -108.075  -108.075     0.000     38.84
 C(4)          1.781e+00
    CO2             1.495e+00   1.496e+00     0.175     0.175     0.000     35.55
    (CO2)2          1.423e-01   1.424e-01    -0.847    -0.847     0.000     71.10
    HCO3-           1.357e-03   1.301e-03    -2.867    -2.886    -0.018     28.83
    CO3-2           2.254e-10   1.903e-10    -9.647    -9.721    -0.074      3.34
-H(0)          6.132e-35
-   H2              3.066e-35   3.067e-35   -34.513   -34.513     0.000     28.21
-O(0)          8.274e-11
-   O2              4.137e-11   4.138e-11   -10.383   -10.383     0.000     30.82
+H(0)          1.130e-35
+   H2              5.648e-36   5.649e-36   -35.248   -35.248     0.000     28.21
+O(0)          2.439e-09
+   O2              1.219e-09   1.220e-09    -8.914    -8.914     0.000     30.82
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(348 K, 1047 atm)
 
-  CH4(g)         -101.50   -105.14   -3.63  CH4
+  CH4(g)         -104.44   -108.07   -3.63  CH4
   CO2(g)            2.61      0.17   -2.44  CO2	 Pressure 1033.5 atm, phi 0.398
-  H2(g)           -30.93    -34.51   -3.58  H2
+  H2(g)           -31.67    -35.25   -3.58  H2
   H2O(g)           -0.15     -0.01    0.14  H2O	 Pressure  13.9 atm, phi 0.051
-  O2(g)            -6.79    -10.38   -3.59  O2
+  O2(g)            -5.33     -8.91   -3.59  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -8226,11 +8830,13 @@ Reading input data for simulation 4.
 
 	USE solution 1
 	USE gas_phase 1
-	USE reaction 1
+	REACTION
+	 CO2 1
+	 0 28*1
 	REACTION_TEMPERATURE 4
 	 100
 	USER_GRAPH 2
-	 -headings 100C
+	 -active true
 	END
 -----------------------------------------
 Beginning of batch-reaction calculations.
@@ -8283,15 +8889,15 @@ H2O(g)            -0.00   9.971e-01  0.991   0.000e+00   3.285e-02   3.285e-02
 
                                        pH  =   6.120      Charge balance
                                        pe  =   6.720      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm, 100°C)  = 0
-                          Density (g/cm³)  =   0.95835
+      Specific Conductance (uS/cm, 100oC)  = 0
+                          Density (g/cm3)  =   0.95835
                                Volume (L)  =   1.04285
                         Viscosity (mPa s)  =   0.28158
                         Activity of water  =   1.000
                  Ionic strength (mol/kgw)  =   7.610e-07
                        Mass of water (kg)  =   9.994e-01
                  Total alkalinity (eq/kg)  =   1.217e-09
-                         Temperature (°C)  = 100.00
+                         Temperature (oC)  = 100.00
                            Pressure (atm)  =  1.00
                   Electrical balance (eq)  =  -1.217e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.08
@@ -8302,7 +8908,7 @@ H2O(g)            -0.00   9.971e-01  0.991   0.000e+00   3.285e-02   3.285e-02
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
 
    OH-             7.616e-07   7.607e-07    -6.118    -6.119    -0.001     -5.96
    H+              7.604e-07   7.594e-07    -6.119    -6.120    -0.001      0.00
@@ -8367,17 +8973,17 @@ H2O(g)             0.06   1.139e+00  0.877   3.285e-02   3.984e-02   6.990e-03
 ----------------------------Description of solution----------------------------
 
                                        pH  =   3.544      Charge balance
-                                       pe  =   9.305      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm, 100°C)  = 203
-                          Density (g/cm³)  =   0.96086
+                                       pe  =   9.299      Adjusted to redox equilibrium
+      Specific Conductance (uS/cm, 100oC)  = 206
+                          Density (g/cm3)  =   0.96086
                                Volume (L)  =   1.05014
-                        Viscosity (mPa s)  =   0.28374
+                        Viscosity (mPa s)  =   0.28228
                         Activity of water  =   0.996
                  Ionic strength (mol/kgw)  =   2.920e-04
                        Mass of water (kg)  =   9.993e-01
                  Total alkalinity (eq/kg)  =   1.217e-09
                        Total CO2 (mol/kg)  =   2.218e-01
-                         Temperature (°C)  = 100.00
+                         Temperature (oC)  = 100.00
                            Pressure (atm)  = 23.39
                   Electrical balance (eq)  =  -1.216e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
@@ -8388,32 +8994,32 @@ H2O(g)             0.06   1.139e+00  0.877   3.285e-02   3.984e-02   6.990e-03
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
 
    H+              2.920e-04   2.855e-04    -3.535    -3.544    -0.010      0.00
    OH-             2.101e-09   2.053e-09    -8.678    -8.688    -0.010     -6.03
    H2O             5.551e+01   9.963e-01     1.744    -0.002     0.000     18.78
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00   -87.982   -87.982     0.000     41.03
+   CH4             0.000e+00   0.000e+00   -87.930   -87.930     0.000     41.03
 C(4)          2.218e-01
    CO2             2.131e-01   2.131e-01    -0.671    -0.671     0.000     38.83
    (CO2)2          4.215e-03   4.215e-03    -2.375    -2.375     0.000     77.65
    HCO3-           2.920e-04   2.854e-04    -3.535    -3.545    -0.010     23.81
    CO3-2           7.845e-11   7.159e-11   -10.105   -10.145    -0.040     -8.64
-H(0)          1.525e-29
-   H2              7.627e-30   7.628e-30   -29.118   -29.118     0.000     28.56
-O(0)          2.989e-15
-   O2              1.494e-15   1.494e-15   -14.826   -14.826     0.000     33.82
+H(0)          1.572e-29
+   H2              7.860e-30   7.860e-30   -29.105   -29.105     0.000     28.56
+O(0)          2.815e-15
+   O2              1.407e-15   1.407e-15   -14.852   -14.852     0.000     33.82
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(373 K,  23 atm)
 
-  CH4(g)          -84.96    -87.98   -3.02  CH4
+  CH4(g)          -84.91    -87.93   -3.02  CH4
   CO2(g)            1.32     -0.67   -1.99  CO2	 Pressure  22.3 atm, phi 0.939
-  H2(g)           -26.01    -29.12   -3.11  H2
+  H2(g)           -25.99    -29.10   -3.11  H2
   H2O(g)           -0.00     -0.00   -0.00  H2O	 Pressure   1.1 atm, phi 0.877
-  O2(g)           -11.70    -14.83   -3.13  O2
+  O2(g)           -11.73    -14.85   -3.13  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -8462,17 +9068,17 @@ H2O(g)             0.11   1.294e+00  0.779   3.984e-02   4.816e-02   8.320e-03
 ----------------------------Description of solution----------------------------
 
                                        pH  =   3.416      Charge balance
-                                       pe  =   2.060      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm, 100°C)  = 269
-                          Density (g/cm³)  =   0.96303
+                                       pe  =   2.087      Adjusted to redox equilibrium
+      Specific Conductance (uS/cm, 100oC)  = 273
+                          Density (g/cm3)  =   0.96303
                                Volume (L)  =   1.05598
-                        Viscosity (mPa s)  =   0.28529
+                        Viscosity (mPa s)  =   0.28288
                         Activity of water  =   0.993
                  Ionic strength (mol/kgw)  =   3.941e-04
                        Mass of water (kg)  =   9.991e-01
                  Total alkalinity (eq/kg)  =   1.217e-09
                        Total CO2 (mol/kg)  =   4.049e-01
-                         Temperature (°C)  = 100.00
+                         Temperature (oC)  = 100.00
                            Pressure (atm)  = 44.15
                   Electrical balance (eq)  =  -1.216e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
@@ -8483,32 +9089,32 @@ H2O(g)             0.11   1.294e+00  0.779   3.984e-02   4.816e-02   8.320e-03
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
 
    H+              3.941e-04   3.841e-04    -3.404    -3.416    -0.011      0.00
    OH-             1.589e-09   1.547e-09    -8.799    -8.810    -0.012     -6.11
    H2O             5.551e+01   9.933e-01     1.744    -0.003     0.000     18.76
-C(-4)         1.776e-29
-   CH4             1.776e-29   1.776e-29   -28.751   -28.751     0.000     41.01
+C(-4)         1.085e-29
+   CH4             1.085e-29   1.085e-29   -28.965   -28.965     0.000     41.01
 C(4)          4.049e-01
    CO2             3.780e-01   3.780e-01    -0.423    -0.422     0.000     38.77
    (CO2)2          1.326e-02   1.326e-02    -1.877    -1.877     0.000     77.53
    HCO3-           3.941e-04   3.838e-04    -3.404    -3.416    -0.011     23.93
    CO3-2           8.130e-11   7.316e-11   -10.090   -10.136    -0.046     -8.35
-H(0)          8.372e-15
-   H2              4.186e-15   4.186e-15   -14.378   -14.378     0.000     28.55
+H(0)          7.401e-15
+   H2              3.701e-15   3.701e-15   -14.432   -14.432     0.000     28.55
 O(0)          0.000e+00
-   O2              0.000e+00   0.000e+00   -44.323   -44.323     0.000     33.76
+   O2              0.000e+00   0.000e+00   -44.216   -44.216     0.000     33.76
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(373 K,  44 atm)
 
-  CH4(g)          -25.72    -28.75   -3.03  CH4
+  CH4(g)          -25.94    -28.96   -3.03  CH4
   CO2(g)            1.58     -0.42   -2.00  CO2	 Pressure  42.9 atm, phi 0.888
-  H2(g)           -11.26    -14.38   -3.12  H2
+  H2(g)           -11.31    -14.43   -3.12  H2
   H2O(g)            0.00     -0.00   -0.01  H2O	 Pressure   1.3 atm, phi 0.779
-  O2(g)           -41.19    -44.32   -3.14  O2
+  O2(g)           -41.08    -44.22   -3.14  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -8557,53 +9163,53 @@ H2O(g)             0.17   1.465e+00  0.695   4.816e-02   5.795e-02   9.787e-03
 ----------------------------Description of solution----------------------------
 
                                        pH  =   3.348      Charge balance
-                                       pe  =   9.623      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm, 100°C)  = 310
-                          Density (g/cm³)  =   0.96489
+                                       pe  =   1.983      Adjusted to redox equilibrium
+      Specific Conductance (uS/cm, 100oC)  = 316
+                          Density (g/cm3)  =   0.96489
                                Volume (L)  =   1.06054
-                        Viscosity (mPa s)  =   0.28658
+                        Viscosity (mPa s)  =   0.28342
                         Activity of water  =   0.991
                  Ionic strength (mol/kgw)  =   4.610e-04
                        Mass of water (kg)  =   9.989e-01
-                 Total alkalinity (eq/kg)  =   1.218e-09
+                 Total alkalinity (eq/kg)  =   1.217e-09
                        Total CO2 (mol/kg)  =   5.538e-01
-                         Temperature (°C)  = 100.00
+                         Temperature (oC)  = 100.00
                            Pressure (atm)  = 63.31
                   Electrical balance (eq)  =  -1.216e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  31
+                               Iterations  =  28
                                   Total H  = 1.108965e+02
                                   Total O  = 5.655464e+01
 
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
 
    H+              4.610e-04   4.484e-04    -3.336    -3.348    -0.012      0.00
    OH-             1.382e-09   1.343e-09    -8.859    -8.872    -0.013     -6.19
    H2O             5.551e+01   9.910e-01     1.744    -0.004     0.000     18.74
-C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00   -88.598   -88.598     0.000     40.98
+C(-4)         3.334e-28
+   CH4             3.334e-28   3.335e-28   -27.477   -27.477     0.000     40.98
 C(4)          5.538e-01
    CO2             5.058e-01   5.059e-01    -0.296    -0.296     0.000     38.71
    (CO2)2          2.375e-02   2.375e-02    -1.624    -1.624     0.000     77.42
    HCO3-           4.610e-04   4.481e-04    -3.336    -3.349    -0.012     24.05
    CO3-2           8.360e-11   7.462e-11   -10.078   -10.127    -0.049     -8.10
-H(0)          8.388e-30
-   H2              4.194e-30   4.195e-30   -29.377   -29.377     0.000     28.54
-O(0)          9.122e-15
-   O2              4.561e-15   4.562e-15   -14.341   -14.341     0.000     33.69
+H(0)          1.600e-14
+   H2              7.998e-15   7.999e-15   -14.097   -14.097     0.000     28.54
+O(0)          0.000e+00
+   O2              0.000e+00   0.000e+00   -44.902   -44.902     0.000     33.69
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(373 K,  63 atm)
 
-  CH4(g)          -85.56    -88.60   -3.04  CH4
+  CH4(g)          -24.44    -27.48   -3.04  CH4
   CO2(g)            1.72     -0.30   -2.01  CO2	 Pressure  61.8 atm, phi 0.844
-  H2(g)           -26.25    -29.38   -3.13  H2
+  H2(g)           -10.97    -14.10   -3.13  H2
   H2O(g)            0.01     -0.00   -0.01  H2O	 Pressure   1.5 atm, phi 0.695
-  O2(g)           -11.20    -14.34   -3.14  O2
+  O2(g)           -41.76    -44.90   -3.14  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -8652,17 +9258,17 @@ H2O(g)             0.22   1.653e+00  0.621   5.795e-02   6.931e-02   1.136e-02
 ----------------------------Description of solution----------------------------
 
                                        pH  =   3.306      Charge balance
-                                       pe  =   9.528      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm, 100°C)  = 338
-                          Density (g/cm³)  =   0.96649
+                                       pe  =   1.912      Adjusted to redox equilibrium
+      Specific Conductance (uS/cm, 100oC)  = 346
+                          Density (g/cm3)  =   0.96649
                                Volume (L)  =   1.06404
-                        Viscosity (mPa s)  =   0.28766
+                        Viscosity (mPa s)  =   0.28391
                         Activity of water  =   0.989
                  Ionic strength (mol/kgw)  =   5.093e-04
                        Mass of water (kg)  =   9.987e-01
-                 Total alkalinity (eq/kg)  =   1.218e-09
+                 Total alkalinity (eq/kg)  =   1.217e-09
                        Total CO2 (mol/kg)  =   6.740e-01
-                         Temperature (°C)  = 100.00
+                         Temperature (oC)  = 100.00
                            Pressure (atm)  = 81.00
                   Electrical balance (eq)  =  -1.216e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
@@ -8673,32 +9279,32 @@ H2O(g)             0.22   1.653e+00  0.621   5.795e-02   6.931e-02   1.136e-02
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
 
    H+              5.093e-04   4.948e-04    -3.293    -3.306    -0.013      0.00
    OH-             1.271e-09   1.233e-09    -8.896    -8.909    -0.013     -6.27
    H2O             5.551e+01   9.891e-01     1.744    -0.005     0.000     18.72
-C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00   -87.422   -87.422     0.000     40.96
+C(-4)         3.161e-27
+   CH4             3.161e-27   3.162e-27   -26.500   -26.500     0.000     40.96
 C(4)          6.740e-01
    CO2             6.055e-01   6.055e-01    -0.218    -0.218     0.000     38.66
    (CO2)2          3.402e-02   3.403e-02    -1.468    -1.468     0.000     77.32
    HCO3-           5.093e-04   4.944e-04    -3.293    -3.306    -0.013     24.15
    CO3-2           8.560e-11   7.599e-11   -10.068   -10.119    -0.052     -7.87
-H(0)          1.560e-29
-   H2              7.802e-30   7.803e-30   -29.108   -29.108     0.000     28.53
-O(0)          2.547e-15
-   O2              1.274e-15   1.274e-15   -14.895   -14.895     0.000     33.64
+H(0)          2.652e-14
+   H2              1.326e-14   1.326e-14   -13.877   -13.877     0.000     28.53
+O(0)          0.000e+00
+   O2              0.000e+00   0.000e+00   -45.356   -45.356     0.000     33.64
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(373 K,  81 atm)
 
-  CH4(g)          -84.37    -87.42   -3.05  CH4
+  CH4(g)          -23.45    -26.50   -3.05  CH4
   CO2(g)            1.81     -0.22   -2.02  CO2	 Pressure  79.3 atm, phi 0.805
-  H2(g)           -25.97    -29.11   -3.13  H2
+  H2(g)           -10.74    -13.88   -3.13  H2
   H2O(g)            0.01     -0.00   -0.02  H2O	 Pressure   1.7 atm, phi 0.621
-  O2(g)           -11.74    -14.89   -3.15  O2
+  O2(g)           -42.20    -45.36   -3.15  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -8747,53 +9353,53 @@ H2O(g)             0.27   1.859e+00  0.557   6.931e-02   8.231e-02   1.301e-02
 ----------------------------Description of solution----------------------------
 
                                        pH  =   3.276      Charge balance
-                                       pe  =   2.016      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm, 100°C)  = 359
-                          Density (g/cm³)  =   0.96788
+                                       pe  =   1.959      Adjusted to redox equilibrium
+      Specific Conductance (uS/cm, 100oC)  = 369
+                          Density (g/cm3)  =   0.96788
                                Volume (L)  =   1.06668
-                        Viscosity (mPa s)  =   0.28859
+                        Viscosity (mPa s)  =   0.28436
                         Activity of water  =   0.988
                  Ionic strength (mol/kgw)  =   5.462e-04
                        Mass of water (kg)  =   9.985e-01
-                 Total alkalinity (eq/kg)  =   1.218e-09
+                 Total alkalinity (eq/kg)  =   1.217e-09
                        Total CO2 (mol/kg)  =   7.714e-01
-                         Temperature (°C)  = 100.00
+                         Temperature (oC)  = 100.00
                            Pressure (atm)  = 97.41
                   Electrical balance (eq)  =  -1.216e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  31
+                               Iterations  =  25
                                   Total H  = 1.108478e+02
                                   Total O  = 5.696443e+01
 
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
 
    H+              5.462e-04   5.301e-04    -3.263    -3.276    -0.013      0.00
    OH-             1.202e-09   1.165e-09    -8.920    -8.934    -0.014     -6.33
    H2O             5.551e+01   9.876e-01     1.744    -0.005     0.000     18.71
-C(-4)         8.959e-28
-   CH4             8.959e-28   8.960e-28   -27.048   -27.048     0.000     40.94
+C(-4)         2.595e-27
+   CH4             2.595e-27   2.595e-27   -26.586   -26.586     0.000     40.94
 C(4)          7.714e-01
    CO2             6.840e-01   6.841e-01    -0.165    -0.165     0.000     38.62
    (CO2)2          4.343e-02   4.343e-02    -1.362    -1.362     0.000     77.23
    HCO3-           5.462e-04   5.296e-04    -3.263    -3.276    -0.013     24.24
    CO3-2           8.739e-11   7.727e-11   -10.059   -10.112    -0.053     -7.66
-H(0)          1.857e-14
-   H2              9.286e-15   9.287e-15   -14.032   -14.032     0.000     28.52
+H(0)          2.423e-14
+   H2              1.211e-14   1.212e-14   -13.917   -13.917     0.000     28.52
 O(0)          0.000e+00
-   O2              0.000e+00   0.000e+00   -45.060   -45.060     0.000     33.58
+   O2              0.000e+00   0.000e+00   -45.291   -45.291     0.000     33.58
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(373 K,  97 atm)
 
-  CH4(g)          -23.99    -27.05   -3.06  CH4
+  CH4(g)          -23.53    -26.59   -3.06  CH4
   CO2(g)            1.87     -0.16   -2.03  CO2	 Pressure  95.5 atm, phi 0.771
-  H2(g)           -10.89    -14.03   -3.14  H2
+  H2(g)           -10.78    -13.92   -3.14  H2
   H2O(g)            0.02     -0.01   -0.02  H2O	 Pressure   1.9 atm, phi 0.557
-  O2(g)           -41.90    -45.06   -3.16  O2
+  O2(g)           -42.13    -45.29   -3.16  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -8842,19 +9448,19 @@ H2O(g)             0.32   2.085e+00  0.501   8.231e-02   9.701e-02   1.470e-02
 ----------------------------Description of solution----------------------------
 
                                        pH  =   3.253      Charge balance
-                                       pe  =   1.941      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm, 100°C)  = 375
-                          Density (g/cm³)  =   0.96910
+                                       pe  =   1.882      Adjusted to redox equilibrium
+      Specific Conductance (uS/cm, 100oC)  = 386
+                          Density (g/cm3)  =   0.96910
                                Volume (L)  =   1.06867
-                        Viscosity (mPa s)  =   0.28940
+                        Viscosity (mPa s)  =   0.28479
                         Activity of water  =   0.986
                  Ionic strength (mol/kgw)  =   5.755e-04
                        Mass of water (kg)  =   9.982e-01
-                 Total alkalinity (eq/kg)  =   1.218e-09
+                 Total alkalinity (eq/kg)  =   1.217e-09
                        Total CO2 (mol/kg)  =   8.512e-01
-                         Temperature (°C)  = 100.00
+                         Temperature (oC)  = 100.00
                            Pressure (atm)  = 112.79
-                  Electrical balance (eq)  =  -1.216e-09
+                  Electrical balance (eq)  =  -1.215e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
                                Iterations  =  24
                                   Total H  = 1.108184e+02
@@ -8863,32 +9469,32 @@ H2O(g)             0.32   2.085e+00  0.501   8.231e-02   9.701e-02   1.470e-02
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
 
    H+              5.755e-04   5.581e-04    -3.240    -3.253    -0.013      0.00
    OH-             1.155e-09   1.119e-09    -8.937    -8.951    -0.014     -6.40
    H2O             5.551e+01   9.864e-01     1.744    -0.006     0.000     18.70
-C(-4)         5.827e-27
-   CH4             5.827e-27   5.827e-27   -26.235   -26.235     0.000     40.93
+C(-4)         1.714e-26
+   CH4             1.714e-26   1.714e-26   -25.766   -25.766     0.000     40.93
 C(4)          8.512e-01
    CO2             7.471e-01   7.471e-01    -0.127    -0.127     0.000     38.57
    (CO2)2          5.180e-02   5.181e-02    -1.286    -1.286     0.000     77.15
    HCO3-           5.755e-04   5.576e-04    -3.240    -3.254    -0.014     24.33
    CO3-2           8.902e-11   7.849e-11   -10.050   -10.105    -0.055     -7.47
-H(0)          2.872e-14
-   H2              1.436e-14   1.436e-14   -13.843   -13.843     0.000     28.52
+H(0)          3.762e-14
+   H2              1.881e-14   1.881e-14   -13.726   -13.726     0.000     28.52
 O(0)          0.000e+00
-   O2              0.000e+00   0.000e+00   -45.451   -45.451     0.000     33.54
+   O2              0.000e+00   0.000e+00   -45.686   -45.686     0.000     33.54
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(373 K, 113 atm)
 
-  CH4(g)          -23.17    -26.23   -3.07  CH4
+  CH4(g)          -22.70    -25.77   -3.07  CH4
   CO2(g)            1.91     -0.13   -2.04  CO2	 Pressure 110.7 atm, phi 0.741
-  H2(g)           -10.70    -13.84   -3.15  H2
+  H2(g)           -10.58    -13.73   -3.15  H2
   H2O(g)            0.02     -0.01   -0.02  H2O	 Pressure   2.1 atm, phi 0.501
-  O2(g)           -42.28    -45.45   -3.17  O2
+  O2(g)           -42.52    -45.69   -3.17  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -8937,19 +9543,19 @@ H2O(g)             0.37   2.333e+00  0.451   9.701e-02   1.134e-01   1.641e-02
 ----------------------------Description of solution----------------------------
 
                                        pH  =   3.236      Charge balance
-                                       pe  =   1.889      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm, 100°C)  = 388
-                          Density (g/cm³)  =   0.97021
+                                       pe  =   1.906      Adjusted to redox equilibrium
+      Specific Conductance (uS/cm, 100oC)  = 400
+                          Density (g/cm3)  =   0.97021
                                Volume (L)  =   1.07015
-                        Viscosity (mPa s)  =   0.29013
+                        Viscosity (mPa s)  =   0.28519
                         Activity of water  =   0.985
                  Ionic strength (mol/kgw)  =   5.997e-04
                        Mass of water (kg)  =   9.979e-01
-                 Total alkalinity (eq/kg)  =   1.219e-09
+                 Total alkalinity (eq/kg)  =   1.218e-09
                        Total CO2 (mol/kg)  =   9.180e-01
-                         Temperature (°C)  = 100.00
+                         Temperature (oC)  = 100.00
                            Pressure (atm)  = 127.46
-                  Electrical balance (eq)  =  -1.216e-09
+                  Electrical balance (eq)  =  -1.215e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
                                Iterations  =  24
                                   Total H  = 1.107856e+02
@@ -8958,32 +9564,32 @@ H2O(g)             0.37   2.333e+00  0.451   9.701e-02   1.134e-01   1.641e-02
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
 
    H+              5.997e-04   5.813e-04    -3.222    -3.236    -0.014      0.00
    OH-             1.122e-09   1.086e-09    -8.950    -8.964    -0.014     -6.46
    H2O             5.551e+01   9.854e-01     1.744    -0.006     0.000     18.68
-C(-4)         2.189e-26
-   CH4             2.189e-26   2.190e-26   -25.660   -25.660     0.000     40.91
+C(-4)         1.613e-26
+   CH4             1.613e-26   1.613e-26   -25.792   -25.792     0.000     40.91
 C(4)          9.180e-01
    CO2             7.989e-01   7.990e-01    -0.098    -0.097     0.000     38.53
    (CO2)2          5.924e-02   5.925e-02    -1.227    -1.227     0.000     77.07
    HCO3-           5.997e-04   5.807e-04    -3.222    -3.236    -0.014     24.41
    CO3-2           9.057e-11   7.966e-11   -10.043   -10.099    -0.056     -7.29
-H(0)          3.896e-14
-   H2              1.948e-14   1.948e-14   -13.710   -13.710     0.000     28.51
+H(0)          3.609e-14
+   H2              1.805e-14   1.805e-14   -13.744   -13.744     0.000     28.51
 O(0)          0.000e+00
-   O2              0.000e+00   0.000e+00   -45.728   -45.728     0.000     33.49
+   O2              0.000e+00   0.000e+00   -45.662   -45.662     0.000     33.49
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(373 K, 127 atm)
 
-  CH4(g)          -22.58    -25.66   -3.08  CH4
+  CH4(g)          -22.71    -25.79   -3.08  CH4
   CO2(g)            1.95     -0.10   -2.05  CO2	 Pressure 125.1 atm, phi 0.714
-  H2(g)           -10.56    -13.71   -3.15  H2
+  H2(g)           -10.59    -13.74   -3.15  H2
   H2O(g)            0.02     -0.01   -0.03  H2O	 Pressure   2.3 atm, phi 0.451
-  O2(g)           -42.55    -45.73   -3.17  O2
+  O2(g)           -42.49    -45.66   -3.17  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -9032,19 +9638,19 @@ H2O(g)             0.42   2.605e+00  0.407   1.134e-01   1.315e-01   1.811e-02
 ----------------------------Description of solution----------------------------
 
                                        pH  =   3.221      Charge balance
-                                       pe  =   1.824      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm, 100°C)  = 399
-                          Density (g/cm³)  =   0.97124
+                                       pe  =   1.804      Adjusted to redox equilibrium
+      Specific Conductance (uS/cm, 100oC)  = 413
+                          Density (g/cm3)  =   0.97124
                                Volume (L)  =   1.07126
-                        Viscosity (mPa s)  =   0.29080
+                        Viscosity (mPa s)  =   0.28558
                         Activity of water  =   0.985
                  Ionic strength (mol/kgw)  =   6.205e-04
                        Mass of water (kg)  =   9.976e-01
-                 Total alkalinity (eq/kg)  =   1.219e-09
+                 Total alkalinity (eq/kg)  =   1.218e-09
                        Total CO2 (mol/kg)  =   9.752e-01
-                         Temperature (°C)  = 100.00
+                         Temperature (oC)  = 100.00
                            Pressure (atm)  = 141.77
-                  Electrical balance (eq)  =  -1.216e-09
+                  Electrical balance (eq)  =  -1.215e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
                                Iterations  =  24
                                   Total H  = 1.107494e+02
@@ -9053,32 +9659,32 @@ H2O(g)             0.42   2.605e+00  0.407   1.134e-01   1.315e-01   1.811e-02
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
 
    H+              6.205e-04   6.012e-04    -3.207    -3.221    -0.014      0.00
    OH-             1.098e-09   1.062e-09    -8.959    -8.974    -0.014     -6.51
    H2O             5.551e+01   9.845e-01     1.744    -0.007     0.000     18.67
-C(-4)         9.904e-26
-   CH4             9.904e-26   9.905e-26   -25.004   -25.004     0.000     40.89
+C(-4)         1.425e-25
+   CH4             1.425e-25   1.425e-25   -24.846   -24.846     0.000     40.89
 C(4)          9.752e-01
    CO2             8.428e-01   8.429e-01    -0.074    -0.074     0.000     38.49
    (CO2)2          6.592e-02   6.593e-02    -1.181    -1.181     0.000     76.99
    HCO3-           6.205e-04   6.006e-04    -3.207    -3.221    -0.014     24.49
    CO3-2           9.206e-11   8.081e-11   -10.036   -10.093    -0.057     -7.11
-H(0)          5.556e-14
-   H2              2.778e-14   2.778e-14   -13.556   -13.556     0.000     28.50
+H(0)          6.085e-14
+   H2              3.042e-14   3.043e-14   -13.517   -13.517     0.000     28.50
 O(0)          0.000e+00
-   O2              0.000e+00   0.000e+00   -46.048   -46.048     0.000     33.45
+   O2              0.000e+00   0.000e+00   -46.127   -46.127     0.000     33.45
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(373 K, 142 atm)
 
-  CH4(g)          -21.92    -25.00   -3.09  CH4
+  CH4(g)          -21.76    -24.85   -3.09  CH4
   CO2(g)            1.98     -0.07   -2.06  CO2	 Pressure 139.2 atm, phi 0.689
-  H2(g)           -10.40    -13.56   -3.16  H2
+  H2(g)           -10.36    -13.52   -3.16  H2
   H2O(g)            0.03     -0.01   -0.03  H2O	 Pressure   2.6 atm, phi 0.407
-  O2(g)           -42.87    -46.05   -3.18  O2
+  O2(g)           -42.95    -46.13   -3.18  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -9127,19 +9733,19 @@ H2O(g)             0.46   2.906e+00  0.368   1.315e-01   1.513e-01   1.977e-02
 ----------------------------Description of solution----------------------------
 
                                        pH  =   3.208      Charge balance
-                                       pe  =   1.845      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm, 100°C)  = 409
-                          Density (g/cm³)  =   0.97222
+                                       pe  =   1.838      Adjusted to redox equilibrium
+      Specific Conductance (uS/cm, 100oC)  = 423
+                          Density (g/cm3)  =   0.97222
                                Volume (L)  =   1.07208
-                        Viscosity (mPa s)  =   0.29143
+                        Viscosity (mPa s)  =   0.28597
                         Activity of water  =   0.984
                  Ionic strength (mol/kgw)  =   6.392e-04
                        Mass of water (kg)  =   9.973e-01
-                 Total alkalinity (eq/kg)  =   1.219e-09
+                 Total alkalinity (eq/kg)  =   1.218e-09
                        Total CO2 (mol/kg)  =   1.026e+00
-                         Temperature (°C)  = 100.00
+                         Temperature (oC)  = 100.00
                            Pressure (atm)  = 156.12
-                  Electrical balance (eq)  =  -1.216e-09
+                  Electrical balance (eq)  =  -1.215e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
                                Iterations  =  24
                                   Total H  = 1.107098e+02
@@ -9148,32 +9754,32 @@ H2O(g)             0.46   2.906e+00  0.368   1.315e-01   1.513e-01   1.977e-02
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
 
    H+              6.392e-04   6.190e-04    -3.194    -3.208    -0.014      0.00
    OH-             1.079e-09   1.043e-09    -8.967    -8.982    -0.015     -6.57
    H2O             5.551e+01   9.838e-01     1.744    -0.007     0.000     18.66
-C(-4)         8.725e-26
-   CH4             8.725e-26   8.726e-26   -25.059   -25.059     0.000     40.88
+C(-4)         9.894e-26
+   CH4             9.894e-26   9.895e-26   -25.005   -25.005     0.000     40.88
 C(4)          1.026e+00
    CO2             8.812e-01   8.812e-01    -0.055    -0.055     0.000     38.46
    (CO2)2          7.207e-02   7.208e-02    -1.142    -1.142     0.000     76.91
    HCO3-           6.392e-04   6.184e-04    -3.194    -3.209    -0.014     24.57
    CO3-2           9.355e-11   8.197e-11   -10.029   -10.086    -0.057     -6.94
-H(0)          5.275e-14
-   H2              2.637e-14   2.638e-14   -13.579   -13.579     0.000     28.50
+H(0)          5.443e-14
+   H2              2.722e-14   2.722e-14   -13.565   -13.565     0.000     28.50
 O(0)          0.000e+00
-   O2              0.000e+00   0.000e+00   -46.014   -46.014     0.000     33.40
+   O2              0.000e+00   0.000e+00   -46.041   -46.041     0.000     33.40
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(373 K, 156 atm)
 
-  CH4(g)          -21.96    -25.06   -3.09  CH4
+  CH4(g)          -21.91    -25.00   -3.09  CH4
   CO2(g)            2.01     -0.05   -2.06  CO2	 Pressure 153.2 atm, phi 0.666
-  H2(g)           -10.42    -13.58   -3.16  H2
+  H2(g)           -10.40    -13.57   -3.16  H2
   H2O(g)            0.03     -0.01   -0.04  H2O	 Pressure   2.9 atm, phi 0.368
-  O2(g)           -42.83    -46.01   -3.19  O2
+  O2(g)           -42.85    -46.04   -3.19  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -9222,17 +9828,17 @@ H2O(g)             0.51   3.242e+00  0.332   1.513e-01   1.727e-01   2.137e-02
 ----------------------------Description of solution----------------------------
 
                                        pH  =   3.197      Charge balance
-                                       pe  =   1.796      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm, 100°C)  = 418
-                          Density (g/cm³)  =   0.97320
+                                       pe  =   1.782      Adjusted to redox equilibrium
+      Specific Conductance (uS/cm, 100oC)  = 434
+                          Density (g/cm3)  =   0.97320
                                Volume (L)  =   1.07268
-                        Viscosity (mPa s)  =   0.29207
+                        Viscosity (mPa s)  =   0.28637
                         Activity of water  =   0.983
                  Ionic strength (mol/kgw)  =   6.566e-04
                        Mass of water (kg)  =   9.969e-01
-                 Total alkalinity (eq/kg)  =   1.219e-09
+                 Total alkalinity (eq/kg)  =   1.218e-09
                        Total CO2 (mol/kg)  =   1.072e+00
-                         Temperature (°C)  = 100.00
+                         Temperature (oC)  = 100.00
                            Pressure (atm)  = 170.91
                   Electrical balance (eq)  =  -1.215e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
@@ -9243,32 +9849,32 @@ H2O(g)             0.51   3.242e+00  0.332   1.513e-01   1.727e-01   2.137e-02
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
 
    H+              6.566e-04   6.356e-04    -3.183    -3.197    -0.014      0.00
    OH-             1.063e-09   1.028e-09    -8.973    -8.988    -0.015     -6.63
    H2O             5.551e+01   9.831e-01     1.744    -0.007     0.000     18.64
-C(-4)         2.742e-25
-   CH4             2.742e-25   2.743e-25   -24.562   -24.562     0.000     40.86
+C(-4)         3.513e-25
+   CH4             3.513e-25   3.514e-25   -24.454   -24.454     0.000     40.86
 C(4)          1.072e+00
    CO2             9.159e-01   9.160e-01    -0.038    -0.038     0.000     38.42
    (CO2)2          7.786e-02   7.787e-02    -1.109    -1.109     0.000     76.83
    HCO3-           6.566e-04   6.350e-04    -3.183    -3.197    -0.015     24.65
    CO3-2           9.508e-11   8.318e-11   -10.022   -10.080    -0.058     -6.76
-H(0)          6.891e-14
-   H2              3.446e-14   3.446e-14   -13.463   -13.463     0.000     28.49
+H(0)          7.332e-14
+   H2              3.666e-14   3.666e-14   -13.436   -13.436     0.000     28.49
 O(0)          0.000e+00
-   O2              0.000e+00   0.000e+00   -46.258   -46.258     0.000     33.36
+   O2              0.000e+00   0.000e+00   -46.312   -46.312     0.000     33.36
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(373 K, 171 atm)
 
-  CH4(g)          -21.46    -24.56   -3.10  CH4
+  CH4(g)          -21.35    -24.45   -3.10  CH4
   CO2(g)            2.03     -0.04   -2.07  CO2	 Pressure 167.7 atm, phi 0.645
-  H2(g)           -10.29    -13.46   -3.17  H2
+  H2(g)           -10.27    -13.44   -3.17  H2
   H2O(g)            0.03     -0.01   -0.04  H2O	 Pressure   3.2 atm, phi 0.332
-  O2(g)           -43.06    -46.26   -3.20  O2
+  O2(g)           -43.12    -46.31   -3.20  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -9317,19 +9923,19 @@ H2O(g)             0.56   3.618e+00  0.300   1.727e-01   1.955e-01   2.287e-02
 ----------------------------Description of solution----------------------------
 
                                        pH  =   3.186      Charge balance
-                                       pe  =   1.849      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm, 100°C)  = 426
-                          Density (g/cm³)  =   0.97420
+                                       pe  =   1.719      Adjusted to redox equilibrium
+      Specific Conductance (uS/cm, 100oC)  = 443
+                          Density (g/cm3)  =   0.97420
                                Volume (L)  =   1.07311
-                        Viscosity (mPa s)  =   0.29271
+                        Viscosity (mPa s)  =   0.28679
                         Activity of water  =   0.982
                  Ionic strength (mol/kgw)  =   6.734e-04
                        Mass of water (kg)  =   9.965e-01
                  Total alkalinity (eq/kg)  =   1.219e-09
                        Total CO2 (mol/kg)  =   1.116e+00
-                         Temperature (°C)  = 100.00
+                         Temperature (oC)  = 100.00
                            Pressure (atm)  = 186.59
-                  Electrical balance (eq)  =  -1.215e-09
+                  Electrical balance (eq)  =  -1.214e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
                                Iterations  =  28
                                   Total H  = 1.106214e+02
@@ -9338,32 +9944,32 @@ H2O(g)             0.56   3.618e+00  0.300   1.727e-01   1.955e-01   2.287e-02
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
 
    H+              6.734e-04   6.517e-04    -3.172    -3.186    -0.014      0.00
    OH-             1.051e-09   1.015e-09    -8.979    -8.993    -0.015     -6.69
    H2O             5.551e+01   9.824e-01     1.744    -0.008     0.000     18.63
-C(-4)         1.283e-25
-   CH4             1.283e-25   1.283e-25   -24.892   -24.892     0.000     40.84
+C(-4)         1.403e-24
+   CH4             1.403e-24   1.403e-24   -23.853   -23.853     0.000     40.84
 C(4)          1.116e+00
    CO2             9.484e-01   9.485e-01    -0.023    -0.023     0.000     38.38
    (CO2)2          8.348e-02   8.349e-02    -1.078    -1.078     0.000     76.75
    HCO3-           6.734e-04   6.511e-04    -3.172    -3.186    -0.015     24.73
    CO3-2           9.670e-11   8.448e-11   -10.015   -10.073    -0.059     -6.58
-H(0)          5.594e-14
-   H2              2.797e-14   2.798e-14   -13.553   -13.553     0.000     28.48
+H(0)          1.017e-13
+   H2              5.087e-14   5.088e-14   -13.294   -13.293     0.000     28.48
 O(0)          0.000e+00
-   O2              0.000e+00   0.000e+00   -46.089   -46.089     0.000     33.31
+   O2              0.000e+00   0.000e+00   -46.609   -46.609     0.000     33.31
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(373 K, 187 atm)
 
-  CH4(g)          -21.78    -24.89   -3.11  CH4
+  CH4(g)          -20.74    -23.85   -3.11  CH4
   CO2(g)            2.06     -0.02   -2.08  CO2	 Pressure 183.0 atm, phi 0.624
-  H2(g)           -10.38    -13.55   -3.18  H2
+  H2(g)           -10.12    -13.29   -3.18  H2
   H2O(g)            0.04     -0.01   -0.04  H2O	 Pressure   3.6 atm, phi 0.300
-  O2(g)           -42.89    -46.09   -3.20  O2
+  O2(g)           -43.41    -46.61   -3.20  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -9412,19 +10018,19 @@ H2O(g)             0.61   4.045e+00  0.271   1.955e-01   2.198e-01   2.424e-02
 ----------------------------Description of solution----------------------------
 
                                        pH  =   3.175      Charge balance
-                                       pe  =   1.832      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm, 100°C)  = 435
-                          Density (g/cm³)  =   0.97525
+                                       pe  =   1.721      Adjusted to redox equilibrium
+      Specific Conductance (uS/cm, 100oC)  = 453
+                          Density (g/cm3)  =   0.97525
                                Volume (L)  =   1.07339
-                        Viscosity (mPa s)  =   0.29339
+                        Viscosity (mPa s)  =   0.28725
                         Activity of water  =   0.982
                  Ionic strength (mol/kgw)  =   6.903e-04
                        Mass of water (kg)  =   9.960e-01
-                 Total alkalinity (eq/kg)  =   1.219e-09
+                 Total alkalinity (eq/kg)  =   1.218e-09
                        Total CO2 (mol/kg)  =   1.158e+00
-                         Temperature (°C)  = 100.00
+                         Temperature (oC)  = 100.00
                            Pressure (atm)  = 203.65
-                  Electrical balance (eq)  =  -1.214e-09
+                  Electrical balance (eq)  =  -1.213e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
                                Iterations  =  29
                                   Total H  = 1.105729e+02
@@ -9433,32 +10039,32 @@ H2O(g)             0.61   4.045e+00  0.271   1.955e-01   2.198e-01   2.424e-02
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
 
    H+              6.903e-04   6.678e-04    -3.161    -3.175    -0.014      0.00
    OH-             1.040e-09   1.005e-09    -8.983    -8.998    -0.015     -6.75
    H2O             5.551e+01   9.818e-01     1.744    -0.008     0.000     18.62
-C(-4)         2.155e-25
-   CH4             2.155e-25   2.156e-25   -24.666   -24.666     0.000     40.82
+C(-4)         1.641e-24
+   CH4             1.641e-24   1.642e-24   -23.785   -23.785     0.000     40.82
 C(4)          1.158e+00
    CO2             9.797e-01   9.798e-01    -0.009    -0.009     0.000     38.33
    (CO2)2          8.908e-02   8.909e-02    -1.050    -1.050     0.000     76.66
    HCO3-           6.903e-04   6.671e-04    -3.161    -3.176    -0.015     24.82
    CO3-2           9.847e-11   8.590e-11   -10.007   -10.066    -0.059     -6.38
-H(0)          6.252e-14
-   H2              3.126e-14   3.126e-14   -13.505   -13.505     0.000     28.48
+H(0)          1.038e-13
+   H2              5.192e-14   5.193e-14   -13.285   -13.285     0.000     28.48
 O(0)          0.000e+00
-   O2              0.000e+00   0.000e+00   -46.199   -46.199     0.000     33.26
+   O2              0.000e+00   0.000e+00   -46.640   -46.640     0.000     33.26
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(373 K, 204 atm)
 
-  CH4(g)          -21.54    -24.67   -3.12  CH4
+  CH4(g)          -20.66    -23.78   -3.12  CH4
   CO2(g)            2.08     -0.01   -2.09  CO2	 Pressure 199.6 atm, phi 0.603
-  H2(g)           -10.32    -13.50   -3.18  H2
+  H2(g)           -10.10    -13.28   -3.18  H2
   H2O(g)            0.04     -0.01   -0.05  H2O	 Pressure   4.0 atm, phi 0.271
-  O2(g)           -42.99    -46.20   -3.21  O2
+  O2(g)           -43.43    -46.64   -3.21  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -9507,17 +10113,17 @@ H2O(g)             0.66   4.530e+00  0.245   2.198e-01   2.452e-01   2.545e-02
 ----------------------------Description of solution----------------------------
 
                                        pH  =   3.165      Charge balance
-                                       pe  =   1.850      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm, 100°C)  = 444
-                          Density (g/cm³)  =   0.97639
+                                       pe  =   1.777      Adjusted to redox equilibrium
+      Specific Conductance (uS/cm, 100oC)  = 463
+                          Density (g/cm3)  =   0.97639
                                Volume (L)  =   1.07355
-                        Viscosity (mPa s)  =   0.29411
+                        Viscosity (mPa s)  =   0.28776
                         Activity of water  =   0.981
                  Ionic strength (mol/kgw)  =   7.077e-04
                        Mass of water (kg)  =   9.956e-01
-                 Total alkalinity (eq/kg)  =   1.217e-09
+                 Total alkalinity (eq/kg)  =   1.216e-09
                        Total CO2 (mol/kg)  =   1.201e+00
-                         Temperature (°C)  = 100.00
+                         Temperature (oC)  = 100.00
                            Pressure (atm)  = 222.60
                   Electrical balance (eq)  =  -1.211e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
@@ -9528,32 +10134,32 @@ H2O(g)             0.66   4.530e+00  0.245   2.198e-01   2.452e-01   2.545e-02
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
 
    H+              7.077e-04   6.844e-04    -3.150    -3.165    -0.015      0.00
    OH-             1.031e-09   9.955e-10    -8.987    -9.002    -0.015     -6.83
    H2O             5.551e+01   9.812e-01     1.744    -0.008     0.000     18.60
-C(-4)         1.890e-25
-   CH4             1.890e-25   1.890e-25   -24.724   -24.724     0.000     40.80
+C(-4)         7.229e-25
+   CH4             7.229e-25   7.231e-25   -24.141   -24.141     0.000     40.80
 C(4)          1.201e+00
    CO2             1.011e+00   1.011e+00     0.005     0.005     0.000     38.28
    (CO2)2          9.478e-02   9.480e-02    -1.023    -1.023     0.000     76.56
    HCO3-           7.077e-04   6.837e-04    -3.150    -3.165    -0.015     24.92
    CO3-2           1.004e-10   8.750e-11    -9.998   -10.058    -0.060     -6.16
-H(0)          5.932e-14
-   H2              2.966e-14   2.967e-14   -13.528   -13.528     0.000     28.47
+H(0)          8.297e-14
+   H2              4.148e-14   4.149e-14   -13.382   -13.382     0.000     28.47
 O(0)          0.000e+00
-   O2              0.000e+00   0.000e+00   -46.168   -46.168     0.000     33.21
+   O2              0.000e+00   0.000e+00   -46.459   -46.459     0.000     33.21
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(373 K, 223 atm)
 
-  CH4(g)          -21.59    -24.72   -3.13  CH4
+  CH4(g)          -21.01    -24.14   -3.13  CH4
   CO2(g)            2.10      0.00   -2.10  CO2	 Pressure 218.1 atm, phi 0.583
-  H2(g)           -10.34    -13.53   -3.19  H2
+  H2(g)           -10.19    -13.38   -3.19  H2
   H2O(g)            0.05     -0.01   -0.05  H2O	 Pressure   4.5 atm, phi 0.245
-  O2(g)           -42.95    -46.17   -3.22  O2
+  O2(g)           -43.24    -46.46   -3.22  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -9602,19 +10208,19 @@ H2O(g)             0.71   5.087e+00  0.221   2.452e-01   2.717e-01   2.646e-02
 ----------------------------Description of solution----------------------------
 
                                        pH  =   3.154      Charge balance
-                                       pe  =   1.840      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm, 100°C)  = 454
-                          Density (g/cm³)  =   0.97763
+                                       pe  =   1.823      Adjusted to redox equilibrium
+      Specific Conductance (uS/cm, 100oC)  = 474
+                          Density (g/cm3)  =   0.97763
                                Volume (L)  =   1.07359
-                        Viscosity (mPa s)  =   0.29491
+                        Viscosity (mPa s)  =   0.28833
                         Activity of water  =   0.981
                  Ionic strength (mol/kgw)  =   7.261e-04
                        Mass of water (kg)  =   9.951e-01
-                 Total alkalinity (eq/kg)  =   1.217e-09
+                 Total alkalinity (eq/kg)  =   1.216e-09
                        Total CO2 (mol/kg)  =   1.244e+00
-                         Temperature (°C)  = 100.00
+                         Temperature (oC)  = 100.00
                            Pressure (atm)  = 244.02
-                  Electrical balance (eq)  =  -1.211e-09
+                  Electrical balance (eq)  =  -1.210e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
                                Iterations  =  37
                                   Total H  = 1.104690e+02
@@ -9623,32 +10229,32 @@ H2O(g)             0.71   5.087e+00  0.221   2.452e-01   2.717e-01   2.646e-02
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
 
    H+              7.261e-04   7.020e-04    -3.139    -3.154    -0.015      0.00
    OH-             1.024e-09   9.879e-10    -8.990    -9.005    -0.015     -6.91
    H2O             5.551e+01   9.806e-01     1.744    -0.009     0.000     18.58
-C(-4)         2.769e-25
-   CH4             2.769e-25   2.769e-25   -24.558   -24.558     0.000     40.78
+C(-4)         3.822e-25
+   CH4             3.822e-25   3.823e-25   -24.418   -24.418     0.000     40.78
 C(4)          1.244e+00
    CO2             1.042e+00   1.042e+00     0.018     0.018     0.000     38.23
    (CO2)2          1.007e-01   1.007e-01    -0.997    -0.997     0.000     76.46
    HCO3-           7.261e-04   7.012e-04    -3.139    -3.154    -0.015     25.03
    CO3-2           1.027e-10   8.933e-11    -9.988   -10.049    -0.061     -5.92
-H(0)          6.392e-14
-   H2              3.196e-14   3.197e-14   -13.495   -13.495     0.000     28.46
+H(0)          6.929e-14
+   H2              3.464e-14   3.465e-14   -13.460   -13.460     0.000     28.46
 O(0)          0.000e+00
-   O2              0.000e+00   0.000e+00   -46.249   -46.249     0.000     33.15
+   O2              0.000e+00   0.000e+00   -46.319   -46.319     0.000     33.15
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(373 K, 244 atm)
 
-  CH4(g)          -21.41    -24.56   -3.14  CH4
+  CH4(g)          -21.27    -24.42   -3.14  CH4
   CO2(g)            2.13      0.02   -2.11  CO2	 Pressure 238.9 atm, phi 0.563
-  H2(g)           -10.30    -13.50   -3.20  H2
+  H2(g)           -10.26    -13.46   -3.20  H2
   H2O(g)            0.05     -0.01   -0.06  H2O	 Pressure   5.1 atm, phi 0.221
-  O2(g)           -43.02    -46.25   -3.23  O2
+  O2(g)           -43.09    -46.32   -3.23  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -9697,19 +10303,19 @@ H2O(g)             0.76   5.727e+00  0.199   2.717e-01   2.989e-01   2.722e-02
 ----------------------------Description of solution----------------------------
 
                                        pH  =   3.142      Charge balance
-                                       pe  =   1.755      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm, 100°C)  = 464
-                          Density (g/cm³)  =   0.97902
+                                       pe  =   1.967      Adjusted to redox equilibrium
+      Specific Conductance (uS/cm, 100oC)  = 485
+                          Density (g/cm3)  =   0.97902
                                Volume (L)  =   1.07352
-                        Viscosity (mPa s)  =   0.29581
+                        Viscosity (mPa s)  =   0.28899
                         Activity of water  =   0.980
                  Ionic strength (mol/kgw)  =   7.459e-04
                        Mass of water (kg)  =   9.946e-01
-                 Total alkalinity (eq/kg)  =   1.217e-09
+                 Total alkalinity (eq/kg)  =   1.216e-09
                        Total CO2 (mol/kg)  =   1.288e+00
-                         Temperature (°C)  = 100.00
+                         Temperature (oC)  = 100.00
                            Pressure (atm)  = 268.56
-                  Electrical balance (eq)  =  -1.211e-09
+                  Electrical balance (eq)  =  -1.210e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
                                Iterations  =  43
                                   Total H  = 1.104146e+02
@@ -9718,32 +10324,32 @@ H2O(g)             0.76   5.727e+00  0.199   2.717e-01   2.989e-01   2.722e-02
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
 
    H+              7.459e-04   7.209e-04    -3.127    -3.142    -0.015      0.00
    OH-             1.018e-09   9.817e-10    -8.992    -9.008    -0.016     -7.00
    H2O             5.551e+01   9.799e-01     1.744    -0.009     0.000     18.56
-C(-4)         1.641e-24
-   CH4             1.641e-24   1.641e-24   -23.785   -23.785     0.000     40.75
+C(-4)         3.312e-26
+   CH4             3.312e-26   3.313e-26   -25.480   -25.480     0.000     40.75
 C(4)          1.288e+00
    CO2             1.073e+00   1.074e+00     0.031     0.031     0.000     38.17
    (CO2)2          1.070e-01   1.070e-01    -0.971    -0.971     0.000     76.33
    HCO3-           7.459e-04   7.201e-04    -3.127    -3.143    -0.015     25.15
    CO3-2           1.053e-10   9.145e-11    -9.978   -10.039    -0.061     -5.65
-H(0)          9.751e-14
-   H2              4.875e-14   4.876e-14   -13.312   -13.312     0.000     28.45
+H(0)          3.675e-14
+   H2              1.838e-14   1.838e-14   -13.736   -13.736     0.000     28.45
 O(0)          0.000e+00
-   O2              0.000e+00   0.000e+00   -46.635   -46.635     0.000     33.08
+   O2              0.000e+00   0.000e+00   -45.787   -45.787     0.000     33.08
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(373 K, 269 atm)
 
-  CH4(g)          -20.63    -23.78   -3.16  CH4
+  CH4(g)          -22.32    -25.48   -3.16  CH4
   CO2(g)            2.15      0.03   -2.12  CO2	 Pressure 262.8 atm, phi 0.544
-  H2(g)           -10.10    -13.31   -3.21  H2
+  H2(g)           -10.53    -13.74   -3.21  H2
   H2O(g)            0.06     -0.01   -0.07  H2O	 Pressure   5.7 atm, phi 0.199
-  O2(g)           -43.39    -46.63   -3.24  O2
+  O2(g)           -42.55    -45.79   -3.24  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -9792,17 +10398,17 @@ H2O(g)             0.81   6.466e+00  0.179   2.989e-01   3.266e-01   2.770e-02
 ----------------------------Description of solution----------------------------
 
                                        pH  =   3.130      Charge balance
-                                       pe  =   1.795      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm, 100°C)  = 475
-                          Density (g/cm³)  =   0.98059
+                                       pe  =   2.175      Adjusted to redox equilibrium
+      Specific Conductance (uS/cm, 100oC)  = 497
+                          Density (g/cm3)  =   0.98059
                                Volume (L)  =   1.07333
-                        Viscosity (mPa s)  =   0.29682
+                        Viscosity (mPa s)  =   0.28974
                         Activity of water  =   0.979
                  Ionic strength (mol/kgw)  =   7.676e-04
                        Mass of water (kg)  =   9.941e-01
-                 Total alkalinity (eq/kg)  =   1.218e-09
+                 Total alkalinity (eq/kg)  =   1.217e-09
                        Total CO2 (mol/kg)  =   1.334e+00
-                         Temperature (°C)  = 100.00
+                         Temperature (oC)  = 100.00
                            Pressure (atm)  = 296.94
                   Electrical balance (eq)  =  -1.210e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
@@ -9813,32 +10419,32 @@ H2O(g)             0.81   6.466e+00  0.179   2.989e-01   3.266e-01   2.770e-02
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
 
    H+              7.676e-04   7.415e-04    -3.115    -3.130    -0.015      0.00
    OH-             1.013e-09   9.773e-10    -8.994    -9.010    -0.016     -7.10
    H2O             5.551e+01   9.792e-01     1.744    -0.009     0.000     18.54
-C(-4)         9.754e-25
-   CH4             9.754e-25   9.756e-25   -24.011   -24.011     0.000     40.72
+C(-4)         8.935e-28
+   CH4             8.935e-28   8.936e-28   -27.049   -27.049     0.000     40.72
 C(4)          1.334e+00
    CO2             1.106e+00   1.107e+00     0.044     0.044     0.000     38.10
    (CO2)2          1.136e-01   1.136e-01    -0.945    -0.944     0.000     76.19
    HCO3-           7.676e-04   7.407e-04    -3.115    -3.130    -0.015     25.29
    CO3-2           1.084e-10   9.394e-11    -9.965   -10.027    -0.062     -5.34
-H(0)          8.350e-14
-   H2              4.175e-14   4.176e-14   -13.379   -13.379     0.000     28.44
+H(0)          1.453e-14
+   H2              7.263e-15   7.265e-15   -14.139   -14.139     0.000     28.44
 O(0)          0.000e+00
-   O2              0.000e+00   0.000e+00   -46.522   -46.522     0.000     33.00
+   O2              0.000e+00   0.000e+00   -45.003   -45.003     0.000     33.00
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(373 K, 297 atm)
 
-  CH4(g)          -20.84    -24.01   -3.18  CH4
+  CH4(g)          -23.87    -27.05   -3.18  CH4
   CO2(g)            2.18      0.04   -2.14  CO2	 Pressure 290.5 atm, phi 0.525
-  H2(g)           -10.16    -13.38   -3.22  H2
+  H2(g)           -10.92    -14.14   -3.22  H2
   H2O(g)            0.06     -0.01   -0.07  H2O	 Pressure   6.5 atm, phi 0.179
-  O2(g)           -43.27    -46.52   -3.25  O2
+  O2(g)           -41.75    -45.00   -3.25  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -9887,19 +10493,19 @@ H2O(g)             0.86   7.319e+00  0.161   3.266e-01   3.544e-01   2.783e-02
 ----------------------------Description of solution----------------------------
 
                                        pH  =   3.117      Charge balance
-                                       pe  =   1.787      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm, 100°C)  = 487
-                          Density (g/cm³)  =   0.98238
+                                       pe  =   1.927      Adjusted to redox equilibrium
+      Specific Conductance (uS/cm, 100oC)  = 511
+                          Density (g/cm3)  =   0.98238
                                Volume (L)  =   1.07300
-                        Viscosity (mPa s)  =   0.29797
+                        Viscosity (mPa s)  =   0.29062
                         Activity of water  =   0.979
                  Ionic strength (mol/kgw)  =   7.916e-04
                        Mass of water (kg)  =   9.936e-01
-                 Total alkalinity (eq/kg)  =   1.218e-09
+                 Total alkalinity (eq/kg)  =   1.217e-09
                        Total CO2 (mol/kg)  =   1.383e+00
-                         Temperature (°C)  = 100.00
+                         Temperature (oC)  = 100.00
                            Pressure (atm)  = 329.97
-                  Electrical balance (eq)  =  -1.210e-09
+                  Electrical balance (eq)  =  -1.209e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
                                Iterations  =  70
                                   Total H  = 1.103035e+02
@@ -9908,32 +10514,32 @@ H2O(g)             0.86   7.319e+00  0.161   3.266e-01   3.544e-01   2.783e-02
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
 
    H+              7.916e-04   7.644e-04    -3.101    -3.117    -0.015      0.00
    OH-             1.011e-09   9.749e-10    -8.995    -9.011    -0.016     -7.21
    H2O             5.551e+01   9.785e-01     1.744    -0.009     0.000     18.51
-C(-4)         1.444e-24
-   CH4             1.444e-24   1.444e-24   -23.840   -23.840     0.000     40.69
+C(-4)         1.094e-25
+   CH4             1.094e-25   1.094e-25   -24.961   -24.961     0.000     40.69
 C(4)          1.383e+00
    CO2             1.141e+00   1.141e+00     0.057     0.057     0.000     38.02
    (CO2)2          1.208e-01   1.208e-01    -0.918    -0.918     0.000     76.03
    HCO3-           7.916e-04   7.635e-04    -3.101    -3.117    -0.016     25.46
    CO3-2           1.120e-10   9.689e-11    -9.951   -10.014    -0.063     -4.98
-H(0)          8.958e-14
-   H2              4.479e-14   4.480e-14   -13.349   -13.349     0.000     28.43
+H(0)          4.699e-14
+   H2              2.350e-14   2.350e-14   -13.629   -13.629     0.000     28.43
 O(0)          0.000e+00
-   O2              0.000e+00   0.000e+00   -46.608   -46.608     0.000     32.91
+   O2              0.000e+00   0.000e+00   -46.048   -46.048     0.000     32.91
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(373 K, 330 atm)
 
-  CH4(g)          -20.65    -23.84   -3.19  CH4
+  CH4(g)          -21.77    -24.96   -3.19  CH4
   CO2(g)            2.21      0.06   -2.16  CO2	 Pressure 322.7 atm, phi 0.507
-  H2(g)           -10.12    -13.35   -3.23  H2
+  H2(g)           -10.40    -13.63   -3.23  H2
   H2O(g)            0.07     -0.01   -0.08  H2O	 Pressure   7.3 atm, phi 0.161
-  O2(g)           -43.34    -46.61   -3.27  O2
+  O2(g)           -42.78    -46.05   -3.27  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -9982,19 +10588,19 @@ H2O(g)             0.92   8.305e+00  0.145   3.544e-01   3.820e-01   2.758e-02
 ----------------------------Description of solution----------------------------
 
                                        pH  =   3.102      Charge balance
-                                       pe  =   1.799      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm, 100°C)  = 501
-                          Density (g/cm³)  =   0.98441
+                                       pe  =   1.903      Adjusted to redox equilibrium
+      Specific Conductance (uS/cm, 100oC)  = 526
+                          Density (g/cm3)  =   0.98441
                                Volume (L)  =   1.07253
-                        Viscosity (mPa s)  =   0.29929
+                        Viscosity (mPa s)  =   0.29164
                         Activity of water  =   0.978
                  Ionic strength (mol/kgw)  =   8.184e-04
                        Mass of water (kg)  =   9.931e-01
                  Total alkalinity (eq/kg)  =   1.218e-09
                        Total CO2 (mol/kg)  =   1.434e+00
-                         Temperature (°C)  = 100.00
+                         Temperature (oC)  = 100.00
                            Pressure (atm)  = 368.63
-                  Electrical balance (eq)  =  -1.210e-09
+                  Electrical balance (eq)  =  -1.209e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
                                Iterations  =  77
                                   Total H  = 1.102484e+02
@@ -10003,32 +10609,32 @@ H2O(g)             0.92   8.305e+00  0.145   3.544e-01   3.820e-01   2.758e-02
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
 
    H+              8.184e-04   7.899e-04    -3.087    -3.102    -0.015      0.00
    OH-             1.012e-09   9.749e-10    -8.995    -9.011    -0.016     -7.34
    H2O             5.551e+01   9.778e-01     1.744    -0.010     0.000     18.48
-C(-4)         1.481e-24
-   CH4             1.481e-24   1.481e-24   -23.830   -23.830     0.000     40.65
+C(-4)         2.173e-25
+   CH4             2.173e-25   2.174e-25   -24.663   -24.663     0.000     40.65
 C(4)          1.434e+00
    CO2             1.177e+00   1.177e+00     0.071     0.071     0.000     37.92
    (CO2)2          1.285e-01   1.285e-01    -0.891    -0.891     0.000     75.85
    HCO3-           8.184e-04   7.890e-04    -3.087    -3.103    -0.016     25.64
    CO3-2           1.163e-10   1.004e-10    -9.935    -9.998    -0.064     -4.58
-H(0)          8.736e-14
-   H2              4.368e-14   4.369e-14   -13.360   -13.360     0.000     28.41
+H(0)          5.407e-14
+   H2              2.704e-14   2.704e-14   -13.568   -13.568     0.000     28.41
 O(0)          0.000e+00
-   O2              0.000e+00   0.000e+00   -46.615   -46.615     0.000     32.81
+   O2              0.000e+00   0.000e+00   -46.199   -46.199     0.000     32.81
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(373 K, 369 atm)
 
-  CH4(g)          -20.61    -23.83   -3.22  CH4
+  CH4(g)          -21.45    -24.66   -3.22  CH4
   CO2(g)            2.25      0.07   -2.18  CO2	 Pressure 360.3 atm, phi 0.491
-  H2(g)           -10.11    -13.36   -3.25  H2
+  H2(g)           -10.32    -13.57   -3.25  H2
   H2O(g)            0.08     -0.01   -0.09  H2O	 Pressure   8.3 atm, phi 0.145
-  O2(g)           -43.33    -46.62   -3.29  O2
+  O2(g)           -42.91    -46.20   -3.29  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -10077,19 +10683,19 @@ H2O(g)             0.98   9.442e+00  0.131   3.820e-01   4.089e-01   2.690e-02
 ----------------------------Description of solution----------------------------
 
                                        pH  =   3.087      Charge balance
-                                       pe  =   1.822      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm, 100°C)  = 517
-                          Density (g/cm³)  =   0.98675
+                                       pe  =   1.844      Adjusted to redox equilibrium
+      Specific Conductance (uS/cm, 100oC)  = 544
+                          Density (g/cm3)  =   0.98675
                                Volume (L)  =   1.07187
-                        Viscosity (mPa s)  =   0.30082
+                        Viscosity (mPa s)  =   0.29284
                         Activity of water  =   0.977
                  Ionic strength (mol/kgw)  =   8.487e-04
                        Mass of water (kg)  =   9.926e-01
-                 Total alkalinity (eq/kg)  =   1.219e-09
+                 Total alkalinity (eq/kg)  =   1.218e-09
                        Total CO2 (mol/kg)  =   1.489e+00
-                         Temperature (°C)  = 100.00
+                         Temperature (oC)  = 100.00
                            Pressure (atm)  = 414.00
-                  Electrical balance (eq)  =  -1.210e-09
+                  Electrical balance (eq)  =  -1.209e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
                                Iterations  =  85
                                   Total H  = 1.101946e+02
@@ -10098,32 +10704,32 @@ H2O(g)             0.98   9.442e+00  0.131   3.820e-01   4.089e-01   2.690e-02
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
 
    H+              8.487e-04   8.187e-04    -3.071    -3.087    -0.016      0.00
    OH-             1.016e-09   9.781e-10    -8.993    -9.010    -0.016     -7.50
    H2O             5.551e+01   9.770e-01     1.744    -0.010     0.000     18.44
-C(-4)         1.248e-24
-   CH4             1.248e-24   1.248e-24   -23.904   -23.904     0.000     40.60
+C(-4)         8.427e-25
+   CH4             8.427e-25   8.428e-25   -24.074   -24.074     0.000     40.60
 C(4)          1.489e+00
    CO2             1.214e+00   1.214e+00     0.084     0.084     0.000     37.82
    (CO2)2          1.368e-01   1.369e-01    -0.864    -0.864     0.000     75.64
    HCO3-           8.487e-04   8.177e-04    -3.071    -3.087    -0.016     25.85
    CO3-2           1.214e-10   1.047e-10    -9.916    -9.980    -0.065     -4.12
-H(0)          8.078e-14
-   H2              4.039e-14   4.040e-14   -13.394   -13.394     0.000     28.40
+H(0)          7.323e-14
+   H2              3.662e-14   3.662e-14   -13.436   -13.436     0.000     28.40
 O(0)          0.000e+00
-   O2              0.000e+00   0.000e+00   -46.582   -46.582     0.000     32.69
+   O2              0.000e+00   0.000e+00   -46.496   -46.496     0.000     32.69
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(373 K, 414 atm)
 
-  CH4(g)          -20.66    -23.90   -3.24  CH4
+  CH4(g)          -20.83    -24.07   -3.24  CH4
   CO2(g)            2.29      0.08   -2.20  CO2	 Pressure 404.6 atm, phi 0.477
-  H2(g)           -10.13    -13.39   -3.27  H2
+  H2(g)           -10.17    -13.44   -3.27  H2
   H2O(g)            0.09     -0.01   -0.10  H2O	 Pressure   9.4 atm, phi 0.131
-  O2(g)           -43.28    -46.58   -3.31  O2
+  O2(g)           -43.19    -46.50   -3.31  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -10172,19 +10778,19 @@ H2O(g)             1.03   1.075e+01  0.119   4.089e-01   4.347e-01   2.572e-02
 ----------------------------Description of solution----------------------------
 
                                        pH  =   3.070      Charge balance
-                                       pe  =   1.820      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm, 100°C)  = 534
-                          Density (g/cm³)  =   0.98942
+                                       pe  =   1.912      Adjusted to redox equilibrium
+      Specific Conductance (uS/cm, 100oC)  = 563
+                          Density (g/cm3)  =   0.98942
                                Volume (L)  =   1.07102
-                        Viscosity (mPa s)  =   0.30258
+                        Viscosity (mPa s)  =   0.29424
                         Activity of water  =   0.976
                  Ionic strength (mol/kgw)  =   8.829e-04
                        Mass of water (kg)  =   9.922e-01
                  Total alkalinity (eq/kg)  =   1.219e-09
                        Total CO2 (mol/kg)  =   1.546e+00
-                         Temperature (°C)  = 100.00
+                         Temperature (oC)  = 100.00
                            Pressure (atm)  = 467.40
-                  Electrical balance (eq)  =  -1.210e-09
+                  Electrical balance (eq)  =  -1.209e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
                                Iterations  =  95
                                   Total H  = 1.101431e+02
@@ -10193,32 +10799,32 @@ H2O(g)             1.03   1.075e+01  0.119   4.089e-01   4.347e-01   2.572e-02
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
 
    H+              8.829e-04   8.513e-04    -3.054    -3.070    -0.016      0.00
    OH-             1.024e-09   9.852e-10    -8.990    -9.006    -0.017     -7.67
    H2O             5.551e+01   9.762e-01     1.744    -0.010     0.000     18.40
-C(-4)         1.728e-24
-   CH4             1.728e-24   1.728e-24   -23.762   -23.762     0.000     40.55
+C(-4)         3.163e-25
+   CH4             3.163e-25   3.163e-25   -24.500   -24.500     0.000     40.55
 C(4)          1.546e+00
    CO2             1.254e+00   1.254e+00     0.098     0.098     0.000     37.70
    (CO2)2          1.459e-01   1.459e-01    -0.836    -0.836     0.000     75.40
    HCO3-           8.829e-04   8.503e-04    -3.054    -3.070    -0.016     26.09
    CO3-2           1.277e-10   1.098e-10    -9.894    -9.959    -0.066     -3.59
-H(0)          8.416e-14
-   H2              4.208e-14   4.209e-14   -13.376   -13.376     0.000     28.38
+H(0)          5.505e-14
+   H2              2.752e-14   2.753e-14   -13.560   -13.560     0.000     28.38
 O(0)          0.000e+00
-   O2              0.000e+00   0.000e+00   -46.657   -46.657     0.000     32.56
+   O2              0.000e+00   0.000e+00   -46.289   -46.288     0.000     32.56
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(373 K, 467 atm)
 
-  CH4(g)          -20.49    -23.76   -3.27  CH4
+  CH4(g)          -21.23    -24.50   -3.27  CH4
   CO2(g)            2.33      0.10   -2.23  CO2	 Pressure 456.6 atm, phi 0.465
-  H2(g)           -10.09    -13.38   -3.29  H2
+  H2(g)           -10.27    -13.56   -3.29  H2
   H2O(g)            0.11     -0.01   -0.12  H2O	 Pressure  10.7 atm, phi 0.119
-  O2(g)           -43.33    -46.66   -3.33  O2
+  O2(g)           -42.96    -46.29   -3.33  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -10274,53 +10880,53 @@ H2O(g)             1.09   1.225e+01  0.108   4.347e-01   4.587e-01   2.401e-02
 ----------------------------Description of solution----------------------------
 
                                        pH  =   3.051      Charge balance
-                                       pe  =   1.790      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm, 100°C)  = 554
-                          Density (g/cm³)  =   0.99250
+                                       pe  =   1.950      Adjusted to redox equilibrium
+      Specific Conductance (uS/cm, 100oC)  = 586
+                          Density (g/cm3)  =   0.99250
                                Volume (L)  =   1.06991
-                        Viscosity (mPa s)  =   0.30463
+                        Viscosity (mPa s)  =   0.29588
                         Activity of water  =   0.975
                  Ionic strength (mol/kgw)  =   9.220e-04
                        Mass of water (kg)  =   9.917e-01
-                 Total alkalinity (eq/kg)  =   1.220e-09
+                 Total alkalinity (eq/kg)  =   1.219e-09
                        Total CO2 (mol/kg)  =   1.607e+00
-                         Temperature (°C)  = 100.00
+                         Temperature (oC)  = 100.00
                            Pressure (atm)  = 530.35
-                  Electrical balance (eq)  =  -1.210e-09
+                  Electrical balance (eq)  =  -1.209e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  38 (139 overall)
+                               Iterations  =  39 (140 overall)
                                   Total H  = 1.100951e+02
                                   Total O  = 5.823576e+01
 
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
 
    H+              9.220e-04   8.885e-04    -3.035    -3.051    -0.016      0.00
    OH-             1.037e-09   9.976e-10    -8.984    -9.001    -0.017     -7.86
    H2O             5.551e+01   9.753e-01     1.744    -0.011     0.000     18.35
-C(-4)         4.003e-24
-   CH4             4.003e-24   4.004e-24   -23.398   -23.397     0.000     40.49
+C(-4)         2.095e-25
+   CH4             2.095e-25   2.095e-25   -24.679   -24.679     0.000     40.49
 C(4)          1.607e+00
    CO2             1.295e+00   1.295e+00     0.112     0.112     0.000     37.56
    (CO2)2          1.557e-01   1.557e-01    -0.808    -0.808     0.000     75.12
    HCO3-           9.220e-04   8.873e-04    -3.035    -3.052    -0.017     26.36
    CO3-2           1.353e-10   1.160e-10    -9.869    -9.935    -0.067     -2.99
-H(0)          9.914e-14
-   H2              4.957e-14   4.958e-14   -13.305   -13.305     0.000     28.35
+H(0)          4.742e-14
+   H2              2.371e-14   2.371e-14   -13.625   -13.625     0.000     28.35
 O(0)          0.000e+00
-   O2              0.000e+00   0.000e+00   -46.846   -46.846     0.000     32.41
+   O2              0.000e+00   0.000e+00   -46.206   -46.206     0.000     32.41
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(373 K, 530 atm)
 
-  CH4(g)          -20.09    -23.40   -3.31  CH4
+  CH4(g)          -21.37    -24.68   -3.31  CH4
   CO2(g)            2.37      0.11   -2.26  CO2	 Pressure 518.1 atm, phi 0.456
-  H2(g)            -9.99    -13.30   -3.31  H2
+  H2(g)           -10.31    -13.63   -3.31  H2
   H2O(g)            0.12     -0.01   -0.13  H2O	 Pressure  12.2 atm, phi 0.108
-  O2(g)           -43.49    -46.85   -3.36  O2
+  O2(g)           -42.85    -46.21   -3.36  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -10376,53 +10982,53 @@ H2O(g)             1.14   1.395e+01  0.099   4.587e-01   4.804e-01   2.170e-02
 ----------------------------Description of solution----------------------------
 
                                        pH  =   3.031      Charge balance
-                                       pe  =   1.764      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm, 100°C)  = 577
-                          Density (g/cm³)  =   0.99605
+                                       pe  =   1.893      Adjusted to redox equilibrium
+      Specific Conductance (uS/cm, 100oC)  = 611
+                          Density (g/cm3)  =   0.99605
                                Volume (L)  =   1.06852
-                        Viscosity (mPa s)  =   0.30701
+                        Viscosity (mPa s)  =   0.29782
                         Activity of water  =   0.974
                  Ionic strength (mol/kgw)  =   9.668e-04
                        Mass of water (kg)  =   9.913e-01
-                 Total alkalinity (eq/kg)  =   1.214e-09
+                 Total alkalinity (eq/kg)  =   1.219e-09
                        Total CO2 (mol/kg)  =   1.672e+00
-                         Temperature (°C)  = 100.00
+                         Temperature (oC)  = 100.00
                            Pressure (atm)  = 604.71
-                  Electrical balance (eq)  =  -1.204e-09
+                  Electrical balance (eq)  =  -1.209e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  = 139 (240 overall)
+                               Iterations  =  39 (140 overall)
                                   Total H  = 1.100517e+02
                                   Total O  = 5.834105e+01
 
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
 
    H+              9.668e-04   9.310e-04    -3.015    -3.031    -0.016      0.00
    OH-             1.058e-09   1.017e-09    -8.975    -8.993    -0.017     -8.07
    H2O             5.551e+01   9.744e-01     1.744    -0.011     0.000     18.29
-C(-4)         8.886e-24
-   CH4             8.886e-24   8.888e-24   -23.051   -23.051     0.000     40.42
+C(-4)         8.145e-25
+   CH4             8.145e-25   8.147e-25   -24.089   -24.089     0.000     40.42
 C(4)          1.672e+00
    CO2             1.339e+00   1.339e+00     0.127     0.127     0.000     37.41
    (CO2)2          1.663e-01   1.663e-01    -0.779    -0.779     0.000     74.81
    HCO3-           9.668e-04   9.298e-04    -3.015    -3.032    -0.017     26.67
    CO3-2           1.446e-10   1.237e-10    -9.840    -9.908    -0.068     -2.30
-H(0)          1.147e-13
-   H2              5.737e-14   5.738e-14   -13.241   -13.241     0.000     28.33
+H(0)          6.313e-14
+   H2              3.157e-14   3.157e-14   -13.501   -13.501     0.000     28.33
 O(0)          0.000e+00
-   O2              0.000e+00   0.000e+00   -47.029   -47.029     0.000     32.23
+   O2              0.000e+00   0.000e+00   -46.510   -46.510     0.000     32.23
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(373 K, 605 atm)
 
-  CH4(g)          -19.70    -23.05   -3.35  CH4
+  CH4(g)          -20.74    -24.09   -3.35  CH4
   CO2(g)            2.43      0.13   -2.30  CO2	 Pressure 590.8 atm, phi 0.452
-  H2(g)            -9.90    -13.24   -3.34  H2
+  H2(g)           -10.16    -13.50   -3.34  H2
   H2O(g)            0.14     -0.01   -0.15  H2O	 Pressure  14.0 atm, phi 0.099
-  O2(g)           -43.64    -47.03   -3.39  O2
+  O2(g)           -43.12    -46.51   -3.39  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -10478,53 +11084,53 @@ H2O(g)             1.20   1.588e+01  0.091   4.804e-01   4.991e-01   1.875e-02
 ----------------------------Description of solution----------------------------
 
                                        pH  =   3.009      Charge balance
-                                       pe  =  11.341      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm, 100°C)  = 603
-                          Density (g/cm³)  =   1.00012
+                                       pe  =   1.730      Adjusted to redox equilibrium
+      Specific Conductance (uS/cm, 100oC)  = 640
+                          Density (g/cm3)  =   1.00012
                                Volume (L)  =   1.06679
-                        Viscosity (mPa s)  =   0.30980
+                        Viscosity (mPa s)  =   0.30011
                         Activity of water  =   0.973
                  Ionic strength (mol/kgw)  =   1.018e-03
                        Mass of water (kg)  =   9.910e-01
-                 Total alkalinity (eq/kg)  =   1.215e-09
+                 Total alkalinity (eq/kg)  =   1.219e-09
                        Total CO2 (mol/kg)  =   1.740e+00
-                         Temperature (°C)  = 100.00
+                         Temperature (oC)  = 100.00
                            Pressure (atm)  = 692.70
-                  Electrical balance (eq)  =  -1.204e-09
+                  Electrical balance (eq)  =  -1.208e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  65 (166 overall)
+                               Iterations  =  58 (159 overall)
                                   Total H  = 1.100142e+02
                                   Total O  = 5.845661e+01
 
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
 
    H+              1.018e-03   9.800e-04    -2.992    -3.009    -0.017      0.00
    OH-             1.089e-09   1.045e-09    -8.963    -8.981    -0.018     -8.32
    H2O             5.551e+01   9.734e-01     1.744    -0.012     0.000     18.23
-C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00   -99.529   -99.529     0.000     40.34
+C(-4)         2.287e-23
+   CH4             2.287e-23   2.288e-23   -22.641   -22.641     0.000     40.34
 C(4)          1.740e+00
    CO2             1.384e+00   1.384e+00     0.141     0.141     0.000     37.23
    (CO2)2          1.778e-01   1.778e-01    -0.750    -0.750     0.000     74.46
    HCO3-           1.018e-03   9.786e-04    -2.992    -3.009    -0.017     27.02
    CO3-2           1.561e-10   1.331e-10    -9.807    -9.876    -0.069     -1.53
-H(0)          8.197e-33
-   H2              4.099e-33   4.100e-33   -32.387   -32.387     0.000     28.30
-O(0)          3.158e-09
-   O2              1.579e-09   1.580e-09    -8.802    -8.801     0.000     32.04
+H(0)          1.367e-13
+   H2              6.834e-14   6.835e-14   -13.165   -13.165     0.000     28.30
+O(0)          0.000e+00
+   O2              0.000e+00   0.000e+00   -47.246   -47.246     0.000     32.04
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(373 K, 693 atm)
 
-  CH4(g)          -96.13    -99.53   -3.40  CH4
+  CH4(g)          -19.24    -22.64   -3.40  CH4
   CO2(g)            2.49      0.14   -2.34  CO2	 Pressure 676.8 atm, phi 0.452
-  H2(g)           -29.01    -32.39   -3.38  H2
+  H2(g)            -9.79    -13.17   -3.38  H2
   H2O(g)            0.16     -0.01   -0.17  H2O	 Pressure  15.9 atm, phi 0.091
-  O2(g)            -5.37     -8.80   -3.43  O2
+  O2(g)           -43.82    -47.25   -3.43  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -10580,53 +11186,53 @@ H2O(g)             1.26   1.804e+01  0.085   4.991e-01   5.142e-01   1.511e-02
 ----------------------------Description of solution----------------------------
 
                                        pH  =   2.984      Charge balance
-                                       pe  =  11.364      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm, 100°C)  = 633
-                          Density (g/cm³)  =   1.00480
+                                       pe  =  10.986      Adjusted to redox equilibrium
+      Specific Conductance (uS/cm, 100oC)  = 674
+                          Density (g/cm3)  =   1.00480
                                Volume (L)  =   1.06465
-                        Viscosity (mPa s)  =   0.31306
+                        Viscosity (mPa s)  =   0.30281
                         Activity of water  =   0.972
                  Ionic strength (mol/kgw)  =   1.078e-03
                        Mass of water (kg)  =   9.907e-01
-                 Total alkalinity (eq/kg)  =   1.215e-09
+                 Total alkalinity (eq/kg)  =   1.219e-09
                        Total CO2 (mol/kg)  =   1.812e+00
-                         Temperature (°C)  = 100.00
+                         Temperature (oC)  = 100.00
                            Pressure (atm)  = 797.06
-                  Electrical balance (eq)  =  -1.204e-09
+                  Electrical balance (eq)  =  -1.208e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  36 (137 overall)
+                               Iterations  =  75 (176 overall)
                                   Total H  = 1.099840e+02
                                   Total O  = 5.858319e+01
 
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
 
    H+              1.078e-03   1.036e-03    -2.967    -2.984    -0.017      0.00
    OH-             1.132e-09   1.086e-09    -8.946    -8.964    -0.018     -8.59
    H2O             5.551e+01   9.724e-01     1.744    -0.012     0.000     18.15
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00   -99.559   -99.559     0.000     40.25
+   CH4             0.000e+00   0.000e+00   -96.533   -96.533     0.000     40.25
 C(4)          1.812e+00
    CO2             1.431e+00   1.431e+00     0.156     0.156     0.000     37.03
    (CO2)2          1.901e-01   1.902e-01    -0.721    -0.721     0.000     74.06
    HCO3-           1.078e-03   1.035e-03    -2.967    -2.985    -0.018     27.42
    CO3-2           1.706e-10   1.450e-10    -9.768    -9.839    -0.071     -0.67
-H(0)          7.503e-33
-   H2              3.751e-33   3.752e-33   -32.426   -32.426     0.000     28.27
-O(0)          3.159e-09
-   O2              1.580e-09   1.580e-09    -8.801    -8.801     0.000     31.83
+H(0)          4.283e-32
+   H2              2.142e-32   2.142e-32   -31.669   -31.669     0.000     28.27
+O(0)          9.694e-11
+   O2              4.847e-11   4.848e-11   -10.315   -10.314     0.000     31.83
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(373 K, 797 atm)
 
-  CH4(g)          -96.10    -99.56   -3.46  CH4
+  CH4(g)          -93.07    -96.53   -3.46  CH4
   CO2(g)            2.55      0.16   -2.40  CO2	 Pressure 779.0 atm, phi 0.459
-  H2(g)           -29.01    -32.43   -3.42  H2
+  H2(g)           -28.25    -31.67   -3.42  H2
   H2O(g)            0.19     -0.01   -0.20  H2O	 Pressure  18.0 atm, phi 0.085
-  O2(g)            -5.33     -8.80   -3.47  O2
+  O2(g)            -6.84    -10.31   -3.47  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -10682,53 +11288,53 @@ H2O(g)             1.31   2.044e+01  0.081   5.142e-01   5.250e-01   1.075e-02
 ----------------------------Description of solution----------------------------
 
                                        pH  =   2.958      Charge balance
-                                       pe  =  11.389      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm, 100°C)  = 667
-                          Density (g/cm³)  =   1.01017
+                                       pe  =  11.011      Adjusted to redox equilibrium
+      Specific Conductance (uS/cm, 100oC)  = 713
+                          Density (g/cm3)  =   1.01017
                                Volume (L)  =   1.06205
-                        Viscosity (mPa s)  =   0.31689
+                        Viscosity (mPa s)  =   0.30601
                         Activity of water  =   0.971
                  Ionic strength (mol/kgw)  =   1.147e-03
                        Mass of water (kg)  =   9.905e-01
-                 Total alkalinity (eq/kg)  =   1.216e-09
+                 Total alkalinity (eq/kg)  =   1.220e-09
                        Total CO2 (mol/kg)  =   1.888e+00
-                         Temperature (°C)  = 100.00
+                         Temperature (oC)  = 100.00
                            Pressure (atm)  = 921.15
-                  Electrical balance (eq)  =  -1.204e-09
+                  Electrical balance (eq)  =  -1.208e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  44 (145 overall)
+                               Iterations  =  35 (136 overall)
                                   Total H  = 1.099625e+02
                                   Total O  = 5.872141e+01
 
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
 
    H+              1.147e-03   1.102e-03    -2.940    -2.958    -0.017      0.00
    OH-             1.194e-09   1.144e-09    -8.923    -8.941    -0.018     -8.89
    H2O             5.551e+01   9.713e-01     1.744    -0.013     0.000     18.07
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00   -99.597   -99.597     0.000     40.15
+   CH4             0.000e+00   0.000e+00   -96.571   -96.571     0.000     40.15
 C(4)          1.888e+00
    CO2             1.480e+00   1.480e+00     0.170     0.170     0.000     36.81
    (CO2)2          2.033e-01   2.034e-01    -0.692    -0.692     0.000     73.62
    HCO3-           1.147e-03   1.100e-03    -2.940    -2.958    -0.018     27.86
    CO3-2           1.888e-10   1.599e-10    -9.724    -9.796    -0.072      0.29
-H(0)          6.757e-33
-   H2              3.379e-33   3.379e-33   -32.471   -32.471     0.000     28.24
-O(0)          3.160e-09
-   O2              1.580e-09   1.580e-09    -8.801    -8.801     0.000     31.59
+H(0)          3.857e-32
+   H2              1.929e-32   1.929e-32   -31.715   -31.715     0.000     28.24
+O(0)          9.696e-11
+   O2              4.848e-11   4.849e-11   -10.314   -10.314     0.000     31.59
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(373 K, 921 atm)
 
-  CH4(g)          -96.07    -99.60   -3.53  CH4
+  CH4(g)          -93.04    -96.57   -3.53  CH4
   CO2(g)            2.63      0.17   -2.46  CO2	 Pressure 900.7 atm, phi 0.474
-  H2(g)           -29.00    -32.47   -3.47  H2
+  H2(g)           -28.25    -31.71   -3.47  H2
   H2O(g)            0.22     -0.01   -0.23  H2O	 Pressure  20.4 atm, phi 0.081
-  O2(g)            -5.27     -8.80   -3.53  O2
+  O2(g)            -6.79    -10.31   -3.53  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -10784,53 +11390,53 @@ H2O(g)             1.36   2.308e+01  0.078   5.250e-01   5.306e-01   5.633e-03
 ----------------------------Description of solution----------------------------
 
                                        pH  =   2.929      Charge balance
-                                       pe  =  11.416      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm, 100°C)  = 707
-                          Density (g/cm³)  =   1.01630
+                                       pe  =  11.037      Adjusted to redox equilibrium
+      Specific Conductance (uS/cm, 100oC)  = 758
+                          Density (g/cm3)  =   1.01630
                                Volume (L)  =   1.05892
-                        Viscosity (mPa s)  =   0.32138
+                        Viscosity (mPa s)  =   0.30979
                         Activity of water  =   0.970
                  Ionic strength (mol/kgw)  =   1.228e-03
                        Mass of water (kg)  =   9.904e-01
-                 Total alkalinity (eq/kg)  =   1.216e-09
+                 Total alkalinity (eq/kg)  =   1.221e-09
                        Total CO2 (mol/kg)  =   1.967e+00
-                         Temperature (°C)  = 100.00
+                         Temperature (oC)  = 100.00
                            Pressure (atm)  = 1069.23
-                  Electrical balance (eq)  =  -1.205e-09
+                  Electrical balance (eq)  =  -1.209e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  37 (138 overall)
+                               Iterations  =  39 (140 overall)
                                   Total H  = 1.099512e+02
                                   Total O  = 5.887174e+01
 
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
 
    H+              1.228e-03   1.179e-03    -2.911    -2.929    -0.018      0.00
    OH-             1.282e-09   1.227e-09    -8.892    -8.911    -0.019     -9.21
    H2O             5.551e+01   9.702e-01     1.744    -0.013     0.000     17.97
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00   -99.644   -99.644     0.000     40.04
+   CH4             0.000e+00   0.000e+00   -96.618   -96.618     0.000     40.04
 C(4)          1.967e+00
    CO2             1.531e+00   1.531e+00     0.185     0.185     0.000     36.56
    (CO2)2          2.175e-01   2.175e-01    -0.663    -0.662     0.000     73.13
    HCO3-           1.228e-03   1.177e-03    -2.911    -2.929    -0.018     28.34
    CO3-2           2.122e-10   1.790e-10    -9.673    -9.747    -0.074      1.36
-H(0)          5.967e-33
-   H2              2.984e-33   2.985e-33   -32.525   -32.525     0.000     28.20
-O(0)          3.160e-09
-   O2              1.580e-09   1.581e-09    -8.801    -8.801     0.000     31.32
+H(0)          3.407e-32
+   H2              1.703e-32   1.704e-32   -31.769   -31.769     0.000     28.20
+O(0)          9.697e-11
+   O2              4.848e-11   4.850e-11   -10.314   -10.314     0.000     31.32
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(373 K, 1069 atm)
 
-  CH4(g)          -96.03    -99.64   -3.61  CH4
+  CH4(g)          -93.01    -96.62   -3.61  CH4
   CO2(g)            2.72      0.18   -2.53  CO2	 Pressure 1046.2 atm, phi 0.500
-  H2(g)           -29.00    -32.53   -3.53  H2
+  H2(g)           -28.24    -31.77   -3.53  H2
   H2O(g)            0.25     -0.01   -0.27  H2O	 Pressure  23.1 atm, phi 0.078
-  O2(g)            -5.21     -8.80   -3.59  O2
+  O2(g)            -6.73    -10.31   -3.59  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -10886,53 +11492,155 @@ H2O(g)             1.41   2.593e+01  0.076   5.306e-01   5.304e-01  -2.391e-04
 ----------------------------Description of solution----------------------------
 
                                        pH  =   2.897      Charge balance
-                                       pe  =  11.445      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm, 100°C)  = 753
-                          Density (g/cm³)  =   1.02323
+                                       pe  =  11.066      Adjusted to redox equilibrium
+      Specific Conductance (uS/cm, 100oC)  = 810
+                          Density (g/cm3)  =   1.02323
                                Volume (L)  =   1.05524
-                        Viscosity (mPa s)  =   0.32664
+                        Viscosity (mPa s)  =   0.31423
                         Activity of water  =   0.969
                  Ionic strength (mol/kgw)  =   1.323e-03
                        Mass of water (kg)  =   9.904e-01
-                 Total alkalinity (eq/kg)  =   1.217e-09
+                 Total alkalinity (eq/kg)  =   1.221e-09
                        Total CO2 (mol/kg)  =   2.049e+00
-                         Temperature (°C)  = 100.00
+                         Temperature (oC)  = 100.00
                            Pressure (atm)  = 1246.74
-                  Electrical balance (eq)  =  -1.205e-09
+                  Electrical balance (eq)  =  -1.209e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  42 (143 overall)
+                               Iterations  =  43 (144 overall)
                                   Total H  = 1.099517e+02
                                   Total O  = 5.903436e+01
 
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
 
    H+              1.323e-03   1.268e-03    -2.879    -2.897    -0.018      0.00
    OH-             1.409e-09   1.347e-09    -8.851    -8.871    -0.019     -9.57
    H2O             5.551e+01   9.691e-01     1.744    -0.014     0.000     17.86
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00   -99.703   -99.703     0.000     39.91
+   CH4             0.000e+00   0.000e+00   -96.677   -96.677     0.000     39.91
 C(4)          2.049e+00
    CO2             1.583e+00   1.583e+00     0.199     0.199     0.000     36.29
    (CO2)2          2.325e-01   2.326e-01    -0.634    -0.633     0.000     72.59
    HCO3-           1.323e-03   1.266e-03    -2.879    -2.898    -0.019     28.88
    CO3-2           2.428e-10   2.039e-10    -9.615    -9.691    -0.076      2.54
-H(0)          5.145e-33
-   H2              2.573e-33   2.573e-33   -32.590   -32.589     0.000     28.16
-O(0)          3.160e-09
-   O2              1.580e-09   1.581e-09    -8.801    -8.801     0.000     31.03
+H(0)          2.937e-32
+   H2              1.469e-32   1.469e-32   -31.833   -31.833     0.000     28.16
+O(0)          9.696e-11
+   O2              4.848e-11   4.850e-11   -10.314   -10.314     0.000     31.03
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(373 K, 1247 atm)
 
-  CH4(g)          -95.99    -99.70   -3.71  CH4
+  CH4(g)          -92.97    -96.68   -3.71  CH4
   CO2(g)            2.82      0.20   -2.62  CO2	 Pressure 1220.8 atm, phi 0.541
-  H2(g)           -28.99    -32.59   -3.60  H2
+  H2(g)           -28.23    -31.83   -3.60  H2
   H2O(g)            0.30     -0.01   -0.31  H2O	 Pressure  25.9 atm, phi 0.076
-  O2(g)            -5.14     -8.80   -3.66  O2
+  O2(g)            -6.65    -10.31   -3.66  O2
+
+**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
+  For ideal gases, phi = 1.
+
+Reaction step 29.
+
+WARNING: Numerical method failed, switching to numerical derivatives.
+WARNING: Maximum iterations exceeded, 100
+
+WARNING: Numerical method failed with this set of convergence parameters.
+
+WARNING: Trying smaller step size, pe step size 10, 5 ... 
+
+Using solution 1.	
+Using gas phase 1.	
+Using temperature 4.	
+Using reaction 1.	
+
+Reaction 1.	
+
+	  1.000e+00 moles of the following reaction have been added:
+
+	                 Relative
+	Reactant            moles
+
+	CO2                  1.00000
+
+	                 Relative
+	Element             moles
+	C                    1.00000
+	O                    2.00000
+
+-----------------------------------Gas phase-----------------------------------
+
+Total pressure: 1460.80      atmospheres          (Peng-Robinson calculation)
+    Gas volume:   1.00e+00 liters
+  Molar volume:   3.79e-02 liters/mole
+   P * Vm / RT:  1.80635  (Compressibility Factor Z) 
+
+                                                        Moles in gas
+                                            ----------------------------------
+Component         log P           P    phi     Initial       Final       Delta
+
+CO2(g)             3.16   1.432e+03  0.606   2.497e+01   2.589e+01   9.161e-01
+H2O(g)             1.46   2.896e+01  0.077   5.304e-01   5.236e-01  -6.811e-03
+
+-----------------------------Solution composition------------------------------
+
+	Elements           Molality       Moles
+
+	C                 2.133e+00   2.113e+00
+
+----------------------------Description of solution----------------------------
+
+                                       pH  =   2.862      Charge balance
+                                       pe  =  11.098      Adjusted to redox equilibrium
+      Specific Conductance (uS/cm, 100oC)  = 872
+                          Density (g/cm3)  =   1.03092
+                               Volume (L)  =   1.05107
+                        Viscosity (mPa s)  =   0.31935
+                        Activity of water  =   0.968
+                 Ionic strength (mol/kgw)  =   1.435e-03
+                       Mass of water (kg)  =   9.905e-01
+                 Total alkalinity (eq/kg)  =   1.221e-09
+                       Total CO2 (mol/kg)  =   2.133e+00
+                         Temperature (oC)  = 100.00
+                           Pressure (atm)  = 1460.80
+                  Electrical balance (eq)  =  -1.209e-09
+ Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
+                               Iterations  =  57 (158 overall)
+                                  Total H  = 1.099653e+02
+                                  Total O  = 5.920895e+01
+
+----------------------------Distribution of species----------------------------
+
+                                               Log       Log       Log    mole V
+   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
+
+   H+              1.435e-03   1.374e-03    -2.843    -2.862    -0.019      0.00
+   OH-             1.595e-09   1.523e-09    -8.797    -8.817    -0.020     -9.96
+   H2O             5.551e+01   9.679e-01     1.744    -0.014     0.000     17.73
+C(-4)         0.000e+00
+   CH4             0.000e+00   0.000e+00   -96.750   -96.749     0.000     39.77
+C(4)          2.133e+00
+   CO2             1.635e+00   1.636e+00     0.214     0.214     0.000     36.00
+   (CO2)2          2.483e-01   2.483e-01    -0.605    -0.605     0.000     71.99
+   HCO3-           1.435e-03   1.372e-03    -2.843    -2.863    -0.019     29.47
+   CO3-2           2.835e-10   2.370e-10    -9.547    -9.625    -0.078      3.83
+H(0)          2.459e-32
+   H2              1.230e-32   1.230e-32   -31.910   -31.910     0.000     28.11
+O(0)          9.695e-11
+   O2              4.848e-11   4.849e-11   -10.314   -10.314     0.000     30.71
+
+------------------------------Saturation indices-------------------------------
+
+  Phase               SI** log IAP   log K(373 K, 1461 atm)
+
+  CH4(g)          -92.92    -96.75   -3.83  CH4
+  CO2(g)            2.94      0.21   -2.72  CO2	 Pressure 1431.8 atm, phi 0.606
+  H2(g)           -28.23    -31.91   -3.68  H2
+  H2O(g)            0.35     -0.01   -0.36  H2O	 Pressure  29.0 atm, phi 0.077
+  O2(g)            -6.56    -10.31   -3.75  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -10945,3 +11653,2644 @@ End of simulation.
 Reading input data for simulation 5.
 ------------------------------------
 
+	USE solution 1
+	USE gas_phase 1
+	REACTION
+	 CO2 1
+	 0 26*1
+	REACTION_TEMPERATURE 5
+	 150
+	USER_GRAPH 1
+	 -active false
+	USER_GRAPH 2
+	 -active true
+	END
+-----------------------------------------
+Beginning of batch-reaction calculations.
+-----------------------------------------
+
+Reaction step 1.
+
+WARNING: Element C is contained in gas CO2(g) (which has 0.0 mass),
+but is not in solution or other phases.
+Using solution 1.	
+Using gas phase 1.	
+Using temperature 5.	
+Using reaction 1.	
+
+Reaction 1.	
+
+	  0.000e+00 moles of the following reaction have been added:
+
+	                 Relative
+	Reactant            moles
+
+	CO2                  1.00000
+
+	                 Relative
+	Element             moles
+	C                    1.00000
+	O                    2.00000
+
+-----------------------------------Gas phase-----------------------------------
+
+Total pressure:  4.70      atmospheres          (Peng-Robinson calculation)
+    Gas volume:   1.00e+00 liters
+  Molar volume:   7.17e+00 liters/mole
+   P * Vm / RT:  0.97037  (Compressibility Factor Z) 
+
+                                                        Moles in gas
+                                            ----------------------------------
+Component         log P           P    phi     Initial       Final       Delta
+
+CO2(g)           -99.99   0.000e+00  0.606   0.000e+00   0.000e+00   0.000e+00
+H2O(g)             0.67   4.702e+00  0.971   0.000e+00   1.395e-01   1.395e-01
+
+-----------------------------Solution composition------------------------------
+
+	Elements           Molality       Moles
+
+	Pure water     
+
+----------------------------Description of solution----------------------------
+
+                                       pH  =   5.813      Charge balance
+                                       pe  =   4.695      Adjusted to redox equilibrium
+      Specific Conductance (uS/cm, 150oC)  = 1
+                          Density (g/cm3)  =   0.91701
+                               Volume (L)  =   1.08776
+                        Viscosity (mPa s)  =   0.18261
+                        Activity of water  =   1.000
+                 Ionic strength (mol/kgw)  =   1.541e-06
+                       Mass of water (kg)  =   9.975e-01
+                 Total alkalinity (eq/kg)  =   1.220e-09
+                         Temperature (oC)  = 150.00
+                           Pressure (atm)  =  4.70
+                  Electrical balance (eq)  =  -1.217e-09
+ Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.04
+                               Iterations  =  31
+                                  Total H  = 1.107333e+02
+                                  Total O  = 5.536667e+01
+
+----------------------------Distribution of species----------------------------
+
+                                               Log       Log       Log    mole V
+   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
+
+   OH-             1.542e-06   1.539e-06    -5.812    -5.813    -0.001    -12.11
+   H+              1.540e-06   1.537e-06    -5.812    -5.813    -0.001      0.00
+   H2O             5.551e+01   1.000e+00     1.744    -0.000     0.000     19.65
+H(0)          5.655e-25
+   H2              2.828e-25   2.828e-25   -24.549   -24.549     0.000     28.56
+O(0)          2.751e-15
+   O2              1.376e-15   1.376e-15   -14.862   -14.862     0.000     35.91
+
+------------------------------Saturation indices-------------------------------
+
+  Phase               SI** log IAP   log K(423 K,   5 atm)
+
+  H2(g)           -21.57    -24.55   -2.98  H2
+  H2O(g)            0.66     -0.00   -0.66  H2O	 Pressure   4.7 atm, phi 0.971
+  O2(g)           -11.82    -14.86   -3.04  O2
+
+**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
+  For ideal gases, phi = 1.
+
+Reaction step 2.
+
+Using solution 1.	
+Using gas phase 1.	
+Using temperature 5.	
+Using reaction 1.	
+
+Reaction 1.	
+
+	  1.000e+00 moles of the following reaction have been added:
+
+	                 Relative
+	Reactant            moles
+
+	CO2                  1.00000
+
+	                 Relative
+	Element             moles
+	C                    1.00000
+	O                    2.00000
+
+-----------------------------------Gas phase-----------------------------------
+
+Total pressure: 30.98      atmospheres          (Peng-Robinson calculation)
+    Gas volume:   1.00e+00 liters
+  Molar volume:   1.05e+00 liters/mole
+   P * Vm / RT:  0.93531  (Compressibility Factor Z) 
+
+                                                        Moles in gas
+                                            ----------------------------------
+Component         log P           P    phi     Initial       Final       Delta
+
+CO2(g)             1.41   2.567e+01  0.952   0.000e+00   7.904e-01   7.904e-01
+H2O(g)             0.73   5.310e+00  0.870   1.395e-01   1.635e-01   2.395e-02
+
+-----------------------------Solution composition------------------------------
+
+	Elements           Molality       Moles
+
+	C                 2.102e-01   2.096e-01
+
+----------------------------Description of solution----------------------------
+
+                                       pH  =   3.727      Charge balance
+                                       pe  =   1.882      Adjusted to redox equilibrium
+      Specific Conductance (uS/cm, 150oC)  = 157
+                          Density (g/cm3)  =   0.91912
+                               Volume (L)  =   1.09483
+                        Viscosity (mPa s)  =   0.18330
+                        Activity of water  =   0.997
+                 Ionic strength (mol/kgw)  =   1.914e-04
+                       Mass of water (kg)  =   9.971e-01
+                 Total alkalinity (eq/kg)  =   1.219e-09
+                       Total CO2 (mol/kg)  =   2.102e-01
+                         Temperature (oC)  = 150.00
+                           Pressure (atm)  = 30.98
+                  Electrical balance (eq)  =  -1.216e-09
+ Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
+                               Iterations  =  32
+                                  Total H  = 1.106854e+02
+                                  Total O  = 5.576192e+01
+
+----------------------------Distribution of species----------------------------
+
+                                               Log       Log       Log    mole V
+   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
+
+   H+              1.914e-04   1.874e-04    -3.718    -3.727    -0.009      0.00
+   OH-             1.316e-08   1.288e-08    -7.881    -7.890    -0.009    -12.11
+   H2O             5.551e+01   9.965e-01     1.744    -0.002     0.000     19.61
+C(-4)         1.296e-35
+   CH4             1.296e-35   1.296e-35   -34.887   -34.887     0.000     46.77
+C(4)          2.102e-01
+   CO2             1.989e-01   1.990e-01    -0.701    -0.701     0.000     44.58
+   (CO2)2          5.541e-03   5.541e-03    -2.256    -2.256     0.000     89.15
+   HCO3-           1.914e-04   1.873e-04    -3.718    -3.727    -0.009     17.09
+   CO3-2           4.629e-11   4.250e-11   -10.335   -10.372    -0.037    -24.46
+H(0)          3.479e-15
+   H2              1.740e-15   1.740e-15   -14.760   -14.759     0.000     28.55
+O(0)          6.929e-35
+   O2              3.465e-35   3.465e-35   -34.460   -34.460     0.000     35.79
+
+------------------------------Saturation indices-------------------------------
+
+  Phase               SI** log IAP   log K(423 K,  31 atm)
+
+  CH4(g)          -31.98    -34.89   -2.91  CH4
+  CO2(g)            1.39     -0.70   -2.09  CO2	 Pressure  25.7 atm, phi 0.952
+  H2(g)           -11.77    -14.76   -2.99  H2
+  H2O(g)            0.66     -0.00   -0.67  H2O	 Pressure   5.3 atm, phi 0.870
+  O2(g)           -31.41    -34.46   -3.05  O2
+
+**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
+  For ideal gases, phi = 1.
+
+Reaction step 3.
+
+Using solution 1.	
+Using gas phase 1.	
+Using temperature 5.	
+Using reaction 1.	
+
+Reaction 1.	
+
+	  1.000e+00 moles of the following reaction have been added:
+
+	                 Relative
+	Reactant            moles
+
+	CO2                  1.00000
+
+	                 Relative
+	Element             moles
+	C                    1.00000
+	O                    2.00000
+
+-----------------------------------Gas phase-----------------------------------
+
+Total pressure: 55.85      atmospheres          (Peng-Robinson calculation)
+    Gas volume:   1.00e+00 liters
+  Molar volume:   5.57e-01 liters/mole
+   P * Vm / RT:  0.89570  (Compressibility Factor Z) 
+
+                                                        Moles in gas
+                                            ----------------------------------
+Component         log P           P    phi     Initial       Final       Delta
+
+CO2(g)             1.70   4.992e+01  0.913   7.904e-01   1.605e+00   8.147e-01
+H2O(g)             0.77   5.925e+00  0.788   1.635e-01   1.905e-01   2.700e-02
+
+-----------------------------Solution composition------------------------------
+
+	Elements           Molality       Moles
+
+	C                 3.962e-01   3.949e-01
+
+----------------------------Description of solution----------------------------
+
+                                       pH  =   3.592      Charge balance
+                                       pe  =   1.777      Adjusted to redox equilibrium
+      Specific Conductance (uS/cm, 150oC)  = 212
+                          Density (g/cm3)  =   0.92109
+                               Volume (L)  =   1.10082
+                        Viscosity (mPa s)  =   0.18394
+                        Activity of water  =   0.994
+                 Ionic strength (mol/kgw)  =   2.622e-04
+                       Mass of water (kg)  =   9.966e-01
+                 Total alkalinity (eq/kg)  =   1.219e-09
+                       Total CO2 (mol/kg)  =   3.962e-01
+                         Temperature (oC)  = 150.00
+                           Pressure (atm)  = 55.85
+                  Electrical balance (eq)  =  -1.215e-09
+ Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
+                               Iterations  =  30
+                                  Total H  = 1.106314e+02
+                                  Total O  = 5.610546e+01
+
+----------------------------Distribution of species----------------------------
+
+                                               Log       Log       Log    mole V
+   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
+
+   H+              2.622e-04   2.559e-04    -3.581    -3.592    -0.011      0.00
+   OH-             9.869e-09   9.625e-09    -8.006    -8.017    -0.011    -12.16
+   H2O             5.551e+01   9.936e-01     1.744    -0.003     0.000     19.58
+C(-4)         1.889e-33
+   CH4             1.889e-33   1.889e-33   -32.724   -32.724     0.000     46.64
+C(4)          3.962e-01
+   CO2             3.597e-01   3.598e-01    -0.444    -0.444     0.000     44.40
+   (CO2)2          1.812e-02   1.812e-02    -1.742    -1.742     0.000     88.80
+   HCO3-           2.621e-04   2.557e-04    -3.581    -3.592    -0.011     17.38
+   CO3-2           4.832e-11   4.375e-11   -10.316   -10.359    -0.043    -23.81
+H(0)          1.028e-14
+   H2              5.138e-15   5.138e-15   -14.289   -14.289     0.000     28.53
+O(0)          7.600e-36
+   O2              3.800e-36   3.800e-36   -35.420   -35.420     0.000     35.67
+
+------------------------------Saturation indices-------------------------------
+
+  Phase               SI** log IAP   log K(423 K,  56 atm)
+
+  CH4(g)          -29.80    -32.72   -2.93  CH4
+  CO2(g)            1.66     -0.44   -2.10  CO2	 Pressure  49.9 atm, phi 0.913
+  H2(g)           -11.29    -14.29   -3.00  H2
+  H2O(g)            0.67     -0.00   -0.67  H2O	 Pressure   5.9 atm, phi 0.788
+  O2(g)           -32.36    -35.42   -3.06  O2
+
+**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
+  For ideal gases, phi = 1.
+
+Reaction step 4.
+
+Using solution 1.	
+Using gas phase 1.	
+Using temperature 5.	
+Using reaction 1.	
+
+Reaction 1.	
+
+	  1.000e+00 moles of the following reaction have been added:
+
+	                 Relative
+	Reactant            moles
+
+	CO2                  1.00000
+
+	                 Relative
+	Element             moles
+	C                    1.00000
+	O                    2.00000
+
+-----------------------------------Gas phase-----------------------------------
+
+Total pressure: 79.56      atmospheres          (Peng-Robinson calculation)
+    Gas volume:   1.00e+00 liters
+  Molar volume:   3.75e-01 liters/mole
+   P * Vm / RT:  0.86026  (Compressibility Factor Z) 
+
+                                                        Moles in gas
+                                            ----------------------------------
+Component         log P           P    phi     Initial       Final       Delta
+
+CO2(g)             1.86   7.297e+01  0.880   1.605e+00   2.443e+00   8.376e-01
+H2O(g)             0.82   6.593e+00  0.716   1.905e-01   2.207e-01   3.020e-02
+
+-----------------------------Solution composition------------------------------
+
+	Elements           Molality       Moles
+
+	C                 5.595e-01   5.572e-01
+
+----------------------------Description of solution----------------------------
+
+                                       pH  =   3.518      Charge balance
+                                       pe  =   1.683      Adjusted to redox equilibrium
+      Specific Conductance (uS/cm, 150oC)  = 248
+                          Density (g/cm3)  =   0.92293
+                               Volume (L)  =   1.10577
+                        Viscosity (mPa s)  =   0.18455
+                        Activity of water  =   0.991
+                 Ionic strength (mol/kgw)  =   3.114e-04
+                       Mass of water (kg)  =   9.960e-01
+                 Total alkalinity (eq/kg)  =   1.219e-09
+                       Total CO2 (mol/kg)  =   5.595e-01
+                         Temperature (oC)  = 150.00
+                           Pressure (atm)  = 79.56
+                  Electrical balance (eq)  =  -1.214e-09
+ Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
+                               Iterations  =  30
+                                  Total H  = 1.105710e+02
+                                  Total O  = 5.640001e+01
+
+----------------------------Distribution of species----------------------------
+
+                                               Log       Log       Log    mole V
+   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
+
+   H+              3.114e-04   3.033e-04    -3.507    -3.518    -0.011      0.00
+   OH-             8.504e-09   8.275e-09    -8.070    -8.082    -0.012    -12.20
+   H2O             5.551e+01   9.911e-01     1.744    -0.004     0.000     19.56
+C(-4)         5.592e-32
+   CH4             5.592e-32   5.592e-32   -31.252   -31.252     0.000     46.52
+C(4)          5.595e-01
+   CO2             4.915e-01   4.915e-01    -0.308    -0.308     0.000     44.24
+   (CO2)2          3.382e-02   3.382e-02    -1.471    -1.471     0.000     88.47
+   HCO3-           3.114e-04   3.032e-04    -3.507    -3.518    -0.012     17.65
+   CO3-2           5.008e-11   4.496e-11   -10.300   -10.347    -0.047    -23.21
+H(0)          2.187e-14
+   H2              1.093e-14   1.094e-14   -13.961   -13.961     0.000     28.52
+O(0)          1.610e-36
+   O2              8.049e-37   8.050e-37   -36.094   -36.094     0.000     35.57
+
+------------------------------Saturation indices-------------------------------
+
+  Phase               SI** log IAP   log K(423 K,  80 atm)
+
+  CH4(g)          -28.31    -31.25   -2.94  CH4
+  CO2(g)            1.81     -0.31   -2.12  CO2	 Pressure  73.0 atm, phi 0.880
+  H2(g)           -10.95    -13.96   -3.01  H2
+  H2O(g)            0.67     -0.00   -0.68  H2O	 Pressure   6.6 atm, phi 0.716
+  O2(g)           -33.02    -36.09   -3.07  O2
+
+**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
+  For ideal gases, phi = 1.
+
+Reaction step 5.
+
+Using solution 1.	
+Using gas phase 1.	
+Using temperature 5.	
+Using reaction 1.	
+
+Reaction 1.	
+
+	  1.000e+00 moles of the following reaction have been added:
+
+	                 Relative
+	Reactant            moles
+
+	CO2                  1.00000
+
+	                 Relative
+	Element             moles
+	C                    1.00000
+	O                    2.00000
+
+-----------------------------------Gas phase-----------------------------------
+
+Total pressure: 102.37      atmospheres          (Peng-Robinson calculation)
+    Gas volume:   1.00e+00 liters
+  Molar volume:   2.81e-01 liters/mole
+   P * Vm / RT:  0.82934  (Compressibility Factor Z) 
+
+                                                        Moles in gas
+                                            ----------------------------------
+Component         log P           P    phi     Initial       Final       Delta
+
+CO2(g)             1.98   9.505e+01  0.850   2.443e+00   3.301e+00   8.578e-01
+H2O(g)             0.86   7.320e+00  0.652   2.207e-01   2.542e-01   3.349e-02
+
+-----------------------------Solution composition------------------------------
+
+	Elements           Molality       Moles
+
+	C                 7.026e-01   6.994e-01
+
+----------------------------Description of solution----------------------------
+
+                                       pH  =   3.469      Charge balance
+                                       pe  =   1.893      Adjusted to redox equilibrium
+      Specific Conductance (uS/cm, 150oC)  = 275
+                          Density (g/cm3)  =   0.92467
+                               Volume (L)  =   1.10980
+                        Viscosity (mPa s)  =   0.18513
+                        Activity of water  =   0.989
+                 Ionic strength (mol/kgw)  =   3.496e-04
+                       Mass of water (kg)  =   9.954e-01
+                 Total alkalinity (eq/kg)  =   1.219e-09
+                       Total CO2 (mol/kg)  =   7.026e-01
+                         Temperature (oC)  = 150.00
+                           Pressure (atm)  = 102.37
+                  Electrical balance (eq)  =  -1.213e-09
+ Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
+                               Iterations  =  31
+                                  Total H  = 1.105041e+02
+                                  Total O  = 5.665087e+01
+
+----------------------------Distribution of species----------------------------
+
+                                               Log       Log       Log    mole V
+   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
+
+   H+              3.496e-04   3.400e-04    -3.456    -3.469    -0.012      0.00
+   OH-             7.742e-09   7.522e-09    -8.111    -8.124    -0.012    -12.24
+   H2O             5.551e+01   9.889e-01     1.744    -0.005     0.000     19.53
+C(-4)         3.488e-33
+   CH4             3.488e-33   3.488e-33   -32.457   -32.457     0.000     46.41
+C(4)          7.026e-01
+   CO2             6.011e-01   6.012e-01    -0.221    -0.221     0.000     44.08
+   (CO2)2          5.059e-02   5.059e-02    -1.296    -1.296     0.000     88.16
+   HCO3-           3.496e-04   3.398e-04    -3.456    -3.469    -0.012     17.90
+   CO3-2           5.169e-11   4.614e-11   -10.287   -10.336    -0.049    -22.66
+H(0)          1.026e-14
+   H2              5.129e-15   5.129e-15   -14.290   -14.290     0.000     28.51
+O(0)          7.034e-36
+   O2              3.517e-36   3.518e-36   -35.454   -35.454     0.000     35.47
+
+------------------------------Saturation indices-------------------------------
+
+  Phase               SI** log IAP   log K(423 K, 102 atm)
+
+  CH4(g)          -29.50    -32.46   -2.95  CH4
+  CO2(g)            1.91     -0.22   -2.13  CO2	 Pressure  95.0 atm, phi 0.850
+  H2(g)           -11.27    -14.29   -3.02  H2
+  H2O(g)            0.68     -0.00   -0.68  H2O	 Pressure   7.3 atm, phi 0.652
+  O2(g)           -32.37    -35.45   -3.08  O2
+
+**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
+  For ideal gases, phi = 1.
+
+Reaction step 6.
+
+Using solution 1.	
+Using gas phase 1.	
+Using temperature 5.	
+Using reaction 1.	
+
+Reaction 1.	
+
+	  1.000e+00 moles of the following reaction have been added:
+
+	                 Relative
+	Reactant            moles
+
+	CO2                  1.00000
+
+	                 Relative
+	Element             moles
+	C                    1.00000
+	O                    2.00000
+
+-----------------------------------Gas phase-----------------------------------
+
+Total pressure: 124.54      atmospheres          (Peng-Robinson calculation)
+    Gas volume:   1.00e+00 liters
+  Molar volume:   2.24e-01 liters/mole
+   P * Vm / RT:  0.80302  (Compressibility Factor Z) 
+
+                                                        Moles in gas
+                                            ----------------------------------
+Component         log P           P    phi     Initial       Final       Delta
+
+CO2(g)             2.07   1.164e+02  0.823   3.301e+00   4.175e+00   8.749e-01
+H2O(g)             0.91   8.113e+00  0.594   2.542e-01   2.910e-01   3.678e-02
+
+-----------------------------Solution composition------------------------------
+
+	Elements           Molality       Moles
+
+	C                 8.289e-01   8.246e-01
+
+----------------------------Description of solution----------------------------
+
+                                       pH  =   3.432      Charge balance
+                                       pe  =   2.140      Adjusted to redox equilibrium
+      Specific Conductance (uS/cm, 150oC)  = 297
+                          Density (g/cm3)  =   0.92633
+                               Volume (L)  =   1.11305
+                        Viscosity (mPa s)  =   0.18569
+                        Activity of water  =   0.987
+                 Ionic strength (mol/kgw)  =   3.809e-04
+                       Mass of water (kg)  =   9.948e-01
+                 Total alkalinity (eq/kg)  =   1.219e-09
+                       Total CO2 (mol/kg)  =   8.289e-01
+                         Temperature (oC)  = 150.00
+                           Pressure (atm)  = 124.54
+                  Electrical balance (eq)  =  -1.212e-09
+ Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
+                               Iterations  =  31
+                                  Total H  = 1.104305e+02
+                                  Total O  = 5.686437e+01
+
+----------------------------Distribution of species----------------------------
+
+                                               Log       Log       Log    mole V
+   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
+
+   H+              3.809e-04   3.700e-04    -3.419    -3.432    -0.013      0.00
+   OH-             7.255e-09   7.041e-09    -8.139    -8.152    -0.013    -12.28
+   H2O             5.551e+01   9.870e-01     1.744    -0.006     0.000     19.50
+C(-4)         8.103e-35
+   CH4             8.103e-35   8.104e-35   -34.091   -34.091     0.000     46.30
+C(4)          8.289e-01
+   CO2             6.938e-01   6.938e-01    -0.159    -0.159     0.000     43.93
+   (CO2)2          6.738e-02   6.739e-02    -1.171    -1.171     0.000     87.87
+   HCO3-           3.808e-04   3.698e-04    -3.419    -3.432    -0.013     18.14
+   CO3-2           5.323e-11   4.730e-11   -10.274   -10.325    -0.051    -22.13
+H(0)          3.816e-15
+   H2              1.908e-15   1.908e-15   -14.719   -14.719     0.000     28.50
+O(0)          4.896e-35
+   O2              2.448e-35   2.448e-35   -34.611   -34.611     0.000     35.37
+
+------------------------------Saturation indices-------------------------------
+
+  Phase               SI** log IAP   log K(423 K, 125 atm)
+
+  CH4(g)          -31.13    -34.09   -2.97  CH4
+  CO2(g)            1.98     -0.16   -2.14  CO2	 Pressure 116.4 atm, phi 0.823
+  H2(g)           -11.70    -14.72   -3.02  H2
+  H2O(g)            0.68     -0.01   -0.69  H2O	 Pressure   8.1 atm, phi 0.594
+  O2(g)           -31.52    -34.61   -3.09  O2
+
+**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
+  For ideal gases, phi = 1.
+
+Reaction step 7.
+
+Using solution 1.	
+Using gas phase 1.	
+Using temperature 5.	
+Using reaction 1.	
+
+Reaction 1.	
+
+	  1.000e+00 moles of the following reaction have been added:
+
+	                 Relative
+	Reactant            moles
+
+	CO2                  1.00000
+
+	                 Relative
+	Element             moles
+	C                    1.00000
+	O                    2.00000
+
+-----------------------------------Gas phase-----------------------------------
+
+Total pressure: 146.37      atmospheres          (Peng-Robinson calculation)
+    Gas volume:   1.00e+00 liters
+  Molar volume:   1.85e-01 liters/mole
+   P * Vm / RT:  0.78132  (Compressibility Factor Z) 
+
+                                                        Moles in gas
+                                            ----------------------------------
+Component         log P           P    phi     Initial       Final       Delta
+
+CO2(g)             2.14   1.374e+02  0.799   4.175e+00   5.064e+00   8.887e-01
+H2O(g)             0.95   8.979e+00  0.543   2.910e-01   3.310e-01   4.000e-02
+
+-----------------------------Solution composition------------------------------
+
+	Elements           Molality       Moles
+
+	C                 9.415e-01   9.358e-01
+
+----------------------------Description of solution----------------------------
+
+                                       pH  =   3.403      Charge balance
+                                       pe  =   7.177      Adjusted to redox equilibrium
+      Specific Conductance (uS/cm, 150oC)  = 315
+                          Density (g/cm3)  =   0.92793
+                               Volume (L)  =   1.11563
+                        Viscosity (mPa s)  =   0.18624
+                        Activity of water  =   0.985
+                 Ionic strength (mol/kgw)  =   4.076e-04
+                       Mass of water (kg)  =   9.940e-01
+                 Total alkalinity (eq/kg)  =   1.221e-09
+                       Total CO2 (mol/kg)  =   9.415e-01
+                         Temperature (oC)  = 150.00
+                           Pressure (atm)  = 146.37
+                  Electrical balance (eq)  =  -1.213e-09
+ Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
+                               Iterations  =  28
+                                  Total H  = 1.103505e+02
+                                  Total O  = 5.704694e+01
+
+----------------------------Distribution of species----------------------------
+
+                                               Log       Log       Log    mole V
+   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
+
+   H+              4.076e-04   3.957e-04    -3.390    -3.403    -0.013      0.00
+   OH-             6.917e-09   6.707e-09    -8.160    -8.173    -0.013    -12.33
+   H2O             5.551e+01   9.854e-01     1.744    -0.006     0.000     19.48
+C(-4)         0.000e+00
+   CH4             0.000e+00   0.000e+00   -74.110   -74.110     0.000     46.20
+C(4)          9.415e-01
+   CO2             7.735e-01   7.736e-01    -0.112    -0.111     0.000     43.79
+   (CO2)2          8.376e-02   8.377e-02    -1.077    -1.077     0.000     87.58
+   HCO3-           4.076e-04   3.954e-04    -3.390    -3.403    -0.013     18.38
+   CO3-2           5.474e-11   4.846e-11   -10.262   -10.315    -0.053    -21.62
+H(0)          3.630e-25
+   H2              1.815e-25   1.815e-25   -24.741   -24.741     0.000     28.49
+O(0)          5.215e-15
+   O2              2.608e-15   2.608e-15   -14.584   -14.584     0.000     35.28
+
+------------------------------Saturation indices-------------------------------
+
+  Phase               SI** log IAP   log K(423 K, 146 atm)
+
+  CH4(g)          -71.13    -74.11   -2.98  CH4
+  CO2(g)            2.04     -0.11   -2.15  CO2	 Pressure 137.4 atm, phi 0.799
+  H2(g)           -21.71    -24.74   -3.03  H2
+  H2O(g)            0.69     -0.01   -0.69  H2O	 Pressure   9.0 atm, phi 0.543
+  O2(g)           -11.48    -14.58   -3.10  O2
+
+**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
+  For ideal gases, phi = 1.
+
+Reaction step 8.
+
+Using solution 1.	
+Using gas phase 1.	
+Using temperature 5.	
+Using reaction 1.	
+
+Reaction 1.	
+
+	  1.000e+00 moles of the following reaction have been added:
+
+	                 Relative
+	Reactant            moles
+
+	CO2                  1.00000
+
+	                 Relative
+	Element             moles
+	C                    1.00000
+	O                    2.00000
+
+-----------------------------------Gas phase-----------------------------------
+
+Total pressure: 168.19      atmospheres          (Peng-Robinson calculation)
+    Gas volume:   1.00e+00 liters
+  Molar volume:   1.58e-01 liters/mole
+   P * Vm / RT:  0.76424  (Compressibility Factor Z) 
+
+                                                        Moles in gas
+                                            ----------------------------------
+Component         log P           P    phi     Initial       Final       Delta
+
+CO2(g)             2.20   1.583e+02  0.777   5.064e+00   5.964e+00   8.996e-01
+H2O(g)             1.00   9.926e+00  0.496   3.310e-01   3.740e-01   4.308e-02
+
+-----------------------------Solution composition------------------------------
+
+	Elements           Molality       Moles
+
+	C                 1.043e+00   1.036e+00
+
+----------------------------Description of solution----------------------------
+
+                                       pH  =   3.378      Charge balance
+                                       pe  =   7.286      Adjusted to redox equilibrium
+      Specific Conductance (uS/cm, 150oC)  = 330
+                          Density (g/cm3)  =   0.92950
+                               Volume (L)  =   1.11766
+                        Viscosity (mPa s)  =   0.18678
+                        Activity of water  =   0.984
+                 Ionic strength (mol/kgw)  =   4.313e-04
+                       Mass of water (kg)  =   9.933e-01
+                 Total alkalinity (eq/kg)  =   1.219e-09
+                       Total CO2 (mol/kg)  =   1.043e+00
+                         Temperature (oC)  = 150.00
+                           Pressure (atm)  = 168.19
+                  Electrical balance (eq)  =  -1.211e-09
+ Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
+                               Iterations  =  31
+                                  Total H  = 1.102643e+02
+                                  Total O  = 5.720459e+01
+
+----------------------------Distribution of species----------------------------
+
+                                               Log       Log       Log    mole V
+   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
+
+   H+              4.313e-04   4.184e-04    -3.365    -3.378    -0.013      0.00
+   OH-             6.670e-09   6.462e-09    -8.176    -8.190    -0.014    -12.37
+   H2O             5.551e+01   9.840e-01     1.744    -0.007     0.000     19.45
+C(-4)         0.000e+00
+   CH4             0.000e+00   0.000e+00   -74.766   -74.766     0.000     46.09
+C(4)          1.043e+00
+   CO2             8.436e-01   8.436e-01    -0.074    -0.074     0.000     43.65
+   (CO2)2          9.962e-02   9.963e-02    -1.002    -1.002     0.000     87.31
+   HCO3-           4.313e-04   4.180e-04    -3.365    -3.379    -0.014     18.60
+   CO3-2           5.623e-11   4.962e-11   -10.250   -10.304    -0.054    -21.12
+H(0)          2.405e-25
+   H2              1.202e-25   1.202e-25   -24.920   -24.920     0.000     28.48
+O(0)          1.146e-14
+   O2              5.731e-15   5.731e-15   -14.242   -14.242     0.000     35.18
+
+------------------------------Saturation indices-------------------------------
+
+  Phase               SI** log IAP   log K(423 K, 168 atm)
+
+  CH4(g)          -71.78    -74.77   -2.99  CH4
+  CO2(g)            2.09     -0.07   -2.16  CO2	 Pressure 158.3 atm, phi 0.777
+  H2(g)           -21.88    -24.92   -3.04  H2
+  H2O(g)            0.69     -0.01   -0.70  H2O	 Pressure   9.9 atm, phi 0.496
+  O2(g)           -11.13    -14.24   -3.11  O2
+
+**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
+  For ideal gases, phi = 1.
+
+Reaction step 9.
+
+Using solution 1.	
+Using gas phase 1.	
+Using temperature 5.	
+Using reaction 1.	
+
+Reaction 1.	
+
+	  1.000e+00 moles of the following reaction have been added:
+
+	                 Relative
+	Reactant            moles
+
+	CO2                  1.00000
+
+	                 Relative
+	Element             moles
+	C                    1.00000
+	O                    2.00000
+
+-----------------------------------Gas phase-----------------------------------
+
+Total pressure: 190.35      atmospheres          (Peng-Robinson calculation)
+    Gas volume:   1.00e+00 liters
+  Molar volume:   1.37e-01 liters/mole
+   P * Vm / RT:  0.75179  (Compressibility Factor Z) 
+
+                                                        Moles in gas
+                                            ----------------------------------
+Component         log P           P    phi     Initial       Final       Delta
+
+CO2(g)             2.25   1.794e+02  0.757   5.964e+00   6.872e+00   9.080e-01
+H2O(g)             1.04   1.096e+01  0.454   3.740e-01   4.200e-01   4.597e-02
+
+-----------------------------Solution composition------------------------------
+
+	Elements           Molality       Moles
+
+	C                 1.137e+00   1.128e+00
+
+----------------------------Description of solution----------------------------
+
+                                       pH  =   3.357      Charge balance
+                                       pe  =   7.380      Adjusted to redox equilibrium
+      Specific Conductance (uS/cm, 150oC)  = 344
+                          Density (g/cm3)  =   0.93106
+                               Volume (L)  =   1.11925
+                        Viscosity (mPa s)  =   0.18733
+                        Activity of water  =   0.983
+                 Ionic strength (mol/kgw)  =   4.530e-04
+                       Mass of water (kg)  =   9.924e-01
+                 Total alkalinity (eq/kg)  =   1.218e-09
+                       Total CO2 (mol/kg)  =   1.137e+00
+                         Temperature (oC)  = 150.00
+                           Pressure (atm)  = 190.35
+                  Electrical balance (eq)  =  -1.209e-09
+ Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
+                               Iterations  =  32
+                                  Total H  = 1.101724e+02
+                                  Total O  = 5.734268e+01
+
+----------------------------Distribution of species----------------------------
+
+                                               Log       Log       Log    mole V
+   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
+
+   H+              4.530e-04   4.391e-04    -3.344    -3.357    -0.014      0.00
+   OH-             6.481e-09   6.275e-09    -8.188    -8.202    -0.014    -12.41
+   H2O             5.551e+01   9.826e-01     1.744    -0.008     0.000     19.43
+C(-4)         0.000e+00
+   CH4             0.000e+00   0.000e+00   -75.329   -75.329     0.000     45.99
+C(4)          1.137e+00
+   CO2             9.064e-01   9.064e-01    -0.043    -0.043     0.000     43.51
+   (CO2)2          1.150e-01   1.150e-01    -0.939    -0.939     0.000     87.03
+   HCO3-           4.530e-04   4.387e-04    -3.344    -3.358    -0.014     18.83
+   CO3-2           5.774e-11   5.082e-11   -10.239   -10.294    -0.055    -20.63
+H(0)          1.687e-25
+   H2              8.436e-26   8.437e-26   -25.074   -25.074     0.000     28.47
+O(0)          2.245e-14
+   O2              1.122e-14   1.123e-14   -13.950   -13.950     0.000     35.09
+
+------------------------------Saturation indices-------------------------------
+
+  Phase               SI** log IAP   log K(423 K, 190 atm)
+
+  CH4(g)          -72.33    -75.33   -3.00  CH4
+  CO2(g)            2.13     -0.04   -2.18  CO2	 Pressure 179.4 atm, phi 0.757
+  H2(g)           -22.03    -25.07   -3.05  H2
+  H2O(g)            0.70     -0.01   -0.70  H2O	 Pressure  11.0 atm, phi 0.454
+  O2(g)           -10.83    -13.95   -3.12  O2
+
+**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
+  For ideal gases, phi = 1.
+
+Reaction step 10.
+
+Using solution 1.	
+Using gas phase 1.	
+Using temperature 5.	
+Using reaction 1.	
+
+Reaction 1.	
+
+	  1.000e+00 moles of the following reaction have been added:
+
+	                 Relative
+	Reactant            moles
+
+	CO2                  1.00000
+
+	                 Relative
+	Element             moles
+	C                    1.00000
+	O                    2.00000
+
+-----------------------------------Gas phase-----------------------------------
+
+Total pressure: 213.25      atmospheres          (Peng-Robinson calculation)
+    Gas volume:   1.00e+00 liters
+  Molar volume:   1.21e-01 liters/mole
+   P * Vm / RT:  0.74399  (Compressibility Factor Z) 
+
+                                                        Moles in gas
+                                            ----------------------------------
+Component         log P           P    phi     Initial       Final       Delta
+
+CO2(g)             2.30   2.011e+02  0.738   6.872e+00   7.786e+00   9.141e-01
+H2O(g)             1.08   1.211e+01  0.416   4.200e-01   4.686e-01   4.860e-02
+
+-----------------------------Solution composition------------------------------
+
+	Elements           Molality       Moles
+
+	C                 1.225e+00   1.214e+00
+
+----------------------------Description of solution----------------------------
+
+                                       pH  =   3.339      Charge balance
+                                       pe  =   7.276      Adjusted to redox equilibrium
+      Specific Conductance (uS/cm, 150oC)  = 357
+                          Density (g/cm3)  =   0.93265
+                               Volume (L)  =   1.12046
+                        Viscosity (mPa s)  =   0.18790
+                        Activity of water  =   0.981
+                 Ionic strength (mol/kgw)  =   4.734e-04
+                       Mass of water (kg)  =   9.915e-01
+                 Total alkalinity (eq/kg)  =   1.218e-09
+                       Total CO2 (mol/kg)  =   1.225e+00
+                         Temperature (oC)  = 150.00
+                           Pressure (atm)  = 213.25
+                  Electrical balance (eq)  =  -1.208e-09
+ Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
+                               Iterations  =  36
+                                  Total H  = 1.100752e+02
+                                  Total O  = 5.746592e+01
+
+----------------------------Distribution of species----------------------------
+
+                                               Log       Log       Log    mole V
+   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
+
+   H+              4.734e-04   4.586e-04    -3.325    -3.339    -0.014      0.00
+   OH-             6.334e-09   6.128e-09    -8.198    -8.213    -0.014    -12.45
+   H2O             5.551e+01   9.814e-01     1.744    -0.008     0.000     19.40
+C(-4)         0.000e+00
+   CH4             0.000e+00   0.000e+00   -74.325   -74.325     0.000     45.89
+C(4)          1.225e+00
+   CO2             9.639e-01   9.640e-01    -0.016    -0.016     0.000     43.37
+   (CO2)2          1.301e-01   1.301e-01    -0.886    -0.886     0.000     86.75
+   HCO3-           4.734e-04   4.582e-04    -3.325    -3.339    -0.014     19.06
+   CO3-2           5.931e-11   5.207e-11   -10.227   -10.283    -0.056    -20.12
+H(0)          2.925e-25
+   H2              1.462e-25   1.463e-25   -24.835   -24.835     0.000     28.46
+O(0)          7.198e-15
+   O2              3.599e-15   3.599e-15   -14.444   -14.444     0.000     35.00
+
+------------------------------Saturation indices-------------------------------
+
+  Phase               SI** log IAP   log K(423 K, 213 atm)
+
+  CH4(g)          -71.31    -74.33   -3.02  CH4
+  CO2(g)            2.17     -0.02   -2.19  CO2	 Pressure 201.1 atm, phi 0.738
+  H2(g)           -21.78    -24.83   -3.05  H2
+  H2O(g)            0.70     -0.01   -0.71  H2O	 Pressure  12.1 atm, phi 0.416
+  O2(g)           -11.31    -14.44   -3.13  O2
+
+**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
+  For ideal gases, phi = 1.
+
+Reaction step 11.
+
+Using solution 1.	
+Using gas phase 1.	
+Using temperature 5.	
+Using reaction 1.	
+
+Reaction 1.	
+
+	  1.000e+00 moles of the following reaction have been added:
+
+	                 Relative
+	Reactant            moles
+
+	CO2                  1.00000
+
+	                 Relative
+	Element             moles
+	C                    1.00000
+	O                    2.00000
+
+-----------------------------------Gas phase-----------------------------------
+
+Total pressure: 237.29      atmospheres          (Peng-Robinson calculation)
+    Gas volume:   1.00e+00 liters
+  Molar volume:   1.08e-01 liters/mole
+   P * Vm / RT:  0.74089  (Compressibility Factor Z) 
+
+                                                        Moles in gas
+                                            ----------------------------------
+Component         log P           P    phi     Initial       Final       Delta
+
+CO2(g)             2.35   2.239e+02  0.721   7.786e+00   8.704e+00   9.183e-01
+H2O(g)             1.13   1.337e+01  0.381   4.686e-01   5.195e-01   5.091e-02
+
+-----------------------------Solution composition------------------------------
+
+	Elements           Molality       Moles
+
+	C                 1.308e+00   1.296e+00
+
+----------------------------Description of solution----------------------------
+
+                                       pH  =   3.321      Charge balance
+                                       pe  =   7.321      Adjusted to redox equilibrium
+      Specific Conductance (uS/cm, 150oC)  = 369
+                          Density (g/cm3)  =   0.93428
+                               Volume (L)  =   1.12137
+                        Viscosity (mPa s)  =   0.18849
+                        Activity of water  =   0.980
+                 Ionic strength (mol/kgw)  =   4.931e-04
+                       Mass of water (kg)  =   9.906e-01
+                 Total alkalinity (eq/kg)  =   1.219e-09
+                       Total CO2 (mol/kg)  =   1.308e+00
+                         Temperature (oC)  = 150.00
+                           Pressure (atm)  = 237.29
+                  Electrical balance (eq)  =  -1.208e-09
+ Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
+                               Iterations  =  39
+                                  Total H  = 1.099734e+02
+                                  Total O  = 5.757837e+01
+
+----------------------------Distribution of species----------------------------
+
+                                               Log       Log       Log    mole V
+   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
+
+   H+              4.931e-04   4.775e-04    -3.307    -3.321    -0.014      0.00
+   OH-             6.217e-09   6.011e-09    -8.206    -8.221    -0.015    -12.50
+   H2O             5.551e+01   9.802e-01     1.744    -0.009     0.000     19.38
+C(-4)         0.000e+00
+   CH4             0.000e+00   0.000e+00   -74.536   -74.536     0.000     45.78
+C(4)          1.308e+00
+   CO2             1.018e+00   1.018e+00     0.008     0.008     0.000     43.23
+   (CO2)2          1.450e-01   1.450e-01    -0.839    -0.839     0.000     86.46
+   HCO3-           4.931e-04   4.771e-04    -3.307    -3.321    -0.014     19.30
+   CO3-2           6.096e-11   5.340e-11   -10.215   -10.272    -0.057    -19.61
+H(0)          2.522e-25
+   H2              1.261e-25   1.261e-25   -24.899   -24.899     0.000     28.45
+O(0)          9.315e-15
+   O2              4.658e-15   4.658e-15   -14.332   -14.332     0.000     34.90
+
+------------------------------Saturation indices-------------------------------
+
+  Phase               SI** log IAP   log K(423 K, 237 atm)
+
+  CH4(g)          -71.51    -74.54   -3.03  CH4
+  CO2(g)            2.21      0.01   -2.20  CO2	 Pressure 223.9 atm, phi 0.721
+  H2(g)           -21.84    -24.90   -3.06  H2
+  H2O(g)            0.71     -0.01   -0.72  H2O	 Pressure  13.4 atm, phi 0.381
+  O2(g)           -11.19    -14.33   -3.14  O2
+
+**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
+  For ideal gases, phi = 1.
+
+Reaction step 12.
+
+Using solution 1.	
+Using gas phase 1.	
+Using temperature 5.	
+Using reaction 1.	
+
+Reaction 1.	
+
+	  1.000e+00 moles of the following reaction have been added:
+
+	                 Relative
+	Reactant            moles
+
+	CO2                  1.00000
+
+	                 Relative
+	Element             moles
+	C                    1.00000
+	O                    2.00000
+
+-----------------------------------Gas phase-----------------------------------
+
+Total pressure: 262.95      atmospheres          (Peng-Robinson calculation)
+    Gas volume:   1.00e+00 liters
+  Molar volume:   9.81e-02 liters/mole
+   P * Vm / RT:  0.74259  (Compressibility Factor Z) 
+
+                                                        Moles in gas
+                                            ----------------------------------
+Component         log P           P    phi     Initial       Final       Delta
+
+CO2(g)             2.39   2.482e+02  0.704   8.704e+00   9.625e+00   9.210e-01
+H2O(g)             1.17   1.476e+01  0.350   5.195e-01   5.723e-01   5.282e-02
+
+-----------------------------Solution composition------------------------------
+
+	Elements           Molality       Moles
+
+	C                 1.389e+00   1.375e+00
+
+----------------------------Description of solution----------------------------
+
+                                       pH  =   3.304      Charge balance
+                                       pe  =   7.382      Adjusted to redox equilibrium
+      Specific Conductance (uS/cm, 150oC)  = 382
+                          Density (g/cm3)  =   0.93600
+                               Volume (L)  =   1.12201
+                        Viscosity (mPa s)  =   0.18912
+                        Activity of water  =   0.979
+                 Ionic strength (mol/kgw)  =   5.127e-04
+                       Mass of water (kg)  =   9.897e-01
+                 Total alkalinity (eq/kg)  =   1.220e-09
+                       Total CO2 (mol/kg)  =   1.389e+00
+                         Temperature (oC)  = 150.00
+                           Pressure (atm)  = 262.95
+                  Electrical balance (eq)  =  -1.207e-09
+ Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
+                               Iterations  =  43
+                                  Total H  = 1.098677e+02
+                                  Total O  = 5.768358e+01
+
+----------------------------Distribution of species----------------------------
+
+                                               Log       Log       Log    mole V
+   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
+
+   H+              5.127e-04   4.962e-04    -3.290    -3.304    -0.014      0.00
+   OH-             6.123e-09   5.917e-09    -8.213    -8.228    -0.015    -12.55
+   H2O             5.551e+01   9.791e-01     1.744    -0.009     0.000     19.35
+C(-4)         0.000e+00
+   CH4             0.000e+00   0.000e+00   -74.885   -74.885     0.000     45.67
+C(4)          1.389e+00
+   CO2             1.069e+00   1.069e+00     0.029     0.029     0.000     43.08
+   (CO2)2          1.599e-01   1.599e-01    -0.796    -0.796     0.000     86.15
+   HCO3-           5.127e-04   4.957e-04    -3.290    -3.305    -0.015     19.54
+   CO3-2           6.273e-11   5.484e-11   -10.202   -10.261    -0.058    -19.07
+H(0)          2.010e-25
+   H2              1.005e-25   1.005e-25   -24.998   -24.998     0.000     28.44
+O(0)          1.408e-14
+   O2              7.038e-15   7.038e-15   -14.153   -14.153     0.000     34.80
+
+------------------------------Saturation indices-------------------------------
+
+  Phase               SI** log IAP   log K(423 K, 263 atm)
+
+  CH4(g)          -71.84    -74.89   -3.04  CH4
+  CO2(g)            2.24      0.03   -2.21  CO2	 Pressure 248.2 atm, phi 0.704
+  H2(g)           -21.93    -25.00   -3.07  H2
+  H2O(g)            0.71     -0.01   -0.72  H2O	 Pressure  14.8 atm, phi 0.350
+  O2(g)           -11.00    -14.15   -3.15  O2
+
+**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
+  For ideal gases, phi = 1.
+
+Reaction step 13.
+
+Using solution 1.	
+Using gas phase 1.	
+Using temperature 5.	
+Using reaction 1.	
+
+Reaction 1.	
+
+	  1.000e+00 moles of the following reaction have been added:
+
+	                 Relative
+	Reactant            moles
+
+	CO2                  1.00000
+
+	                 Relative
+	Element             moles
+	C                    1.00000
+	O                    2.00000
+
+-----------------------------------Gas phase-----------------------------------
+
+Total pressure: 290.70      atmospheres          (Peng-Robinson calculation)
+    Gas volume:   1.00e+00 liters
+  Molar volume:   8.95e-02 liters/mole
+   P * Vm / RT:  0.74922  (Compressibility Factor Z) 
+
+                                                        Moles in gas
+                                            ----------------------------------
+Component         log P           P    phi     Initial       Final       Delta
+
+CO2(g)             2.44   2.744e+02  0.689   9.625e+00   1.055e+01   9.223e-01
+H2O(g)             1.21   1.630e+01  0.321   5.723e-01   6.266e-01   5.427e-02
+
+-----------------------------Solution composition------------------------------
+
+	Elements           Molality       Moles
+
+	C                 1.469e+00   1.453e+00
+
+----------------------------Description of solution----------------------------
+
+                                       pH  =   3.288      Charge balance
+                                       pe  =   7.447      Adjusted to redox equilibrium
+      Specific Conductance (uS/cm, 150oC)  = 394
+                          Density (g/cm3)  =   0.93782
+                               Volume (L)  =   1.12243
+                        Viscosity (mPa s)  =   0.18980
+                        Activity of water  =   0.978
+                 Ionic strength (mol/kgw)  =   5.324e-04
+                       Mass of water (kg)  =   9.887e-01
+                 Total alkalinity (eq/kg)  =   1.221e-09
+                       Total CO2 (mol/kg)  =   1.469e+00
+                         Temperature (oC)  = 150.00
+                           Pressure (atm)  = 290.70
+                  Electrical balance (eq)  =  -1.207e-09
+ Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
+                               Iterations  =  46
+                                  Total H  = 1.097592e+02
+                                  Total O  = 5.778462e+01
+
+----------------------------Distribution of species----------------------------
+
+                                               Log       Log       Log    mole V
+   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
+
+   H+              5.324e-04   5.150e-04    -3.274    -3.288    -0.014      0.00
+   OH-             6.048e-09   5.842e-09    -8.218    -8.233    -0.015    -12.60
+   H2O             5.551e+01   9.780e-01     1.744    -0.010     0.000     19.32
+C(-4)         0.000e+00
+   CH4             0.000e+00   0.000e+00   -75.264   -75.264     0.000     45.55
+C(4)          1.469e+00
+   CO2             1.118e+00   1.118e+00     0.049     0.049     0.000     42.92
+   (CO2)2          1.751e-01   1.751e-01    -0.757    -0.757     0.000     85.83
+   HCO3-           5.324e-04   5.146e-04    -3.274    -3.289    -0.015     19.80
+   CO3-2           6.467e-11   5.641e-11   -10.189   -10.249    -0.059    -18.50
+H(0)          1.574e-25
+   H2              7.869e-26   7.870e-26   -25.104   -25.104     0.000     28.43
+O(0)          2.197e-14
+   O2              1.098e-14   1.098e-14   -13.959   -13.959     0.000     34.70
+
+------------------------------Saturation indices-------------------------------
+
+  Phase               SI** log IAP   log K(423 K, 291 atm)
+
+  CH4(g)          -72.20    -75.26   -3.06  CH4
+  CO2(g)            2.28      0.05   -2.23  CO2	 Pressure 274.4 atm, phi 0.689
+  H2(g)           -22.02    -25.10   -3.08  H2
+  H2O(g)            0.72     -0.01   -0.73  H2O	 Pressure  16.3 atm, phi 0.321
+  O2(g)           -10.79    -13.96   -3.17  O2
+
+**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
+  For ideal gases, phi = 1.
+
+Reaction step 14.
+
+Using solution 1.	
+Using gas phase 1.	
+Using temperature 5.	
+Using reaction 1.	
+
+Reaction 1.	
+
+	  1.000e+00 moles of the following reaction have been added:
+
+	                 Relative
+	Reactant            moles
+
+	CO2                  1.00000
+
+	                 Relative
+	Element             moles
+	C                    1.00000
+	O                    2.00000
+
+-----------------------------------Gas phase-----------------------------------
+
+Total pressure: 321.10      atmospheres          (Peng-Robinson calculation)
+    Gas volume:   1.00e+00 liters
+  Molar volume:   8.23e-02 liters/mole
+   P * Vm / RT:  0.76099  (Compressibility Factor Z) 
+
+                                                        Moles in gas
+                                            ----------------------------------
+Component         log P           P    phi     Initial       Final       Delta
+
+CO2(g)             2.48   3.031e+02  0.675   1.055e+01   1.147e+01   9.226e-01
+H2O(g)             1.26   1.802e+01  0.295   6.266e-01   6.818e-01   5.518e-02
+
+-----------------------------Solution composition------------------------------
+
+	Elements           Molality       Moles
+
+	C                 1.549e+00   1.530e+00
+
+----------------------------Description of solution----------------------------
+
+                                       pH  =   3.272      Charge balance
+                                       pe  =   7.462      Adjusted to redox equilibrium
+      Specific Conductance (uS/cm, 150oC)  = 406
+                          Density (g/cm3)  =   0.93978
+                               Volume (L)  =   1.12265
+                        Viscosity (mPa s)  =   0.19054
+                        Activity of water  =   0.977
+                 Ionic strength (mol/kgw)  =   5.529e-04
+                       Mass of water (kg)  =   9.877e-01
+                 Total alkalinity (eq/kg)  =   1.222e-09
+                       Total CO2 (mol/kg)  =   1.549e+00
+                         Temperature (oC)  = 150.00
+                           Pressure (atm)  = 321.10
+                  Electrical balance (eq)  =  -1.207e-09
+ Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
+                               Iterations  =  50
+                                  Total H  = 1.096489e+02
+                                  Total O  = 5.788425e+01
+
+----------------------------Distribution of species----------------------------
+
+                                               Log       Log       Log    mole V
+   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
+
+   H+              5.529e-04   5.345e-04    -3.257    -3.272    -0.015      0.00
+   OH-             5.991e-09   5.783e-09    -8.223    -8.238    -0.015    -12.66
+   H2O             5.551e+01   9.769e-01     1.744    -0.010     0.000     19.28
+C(-4)         0.000e+00
+   CH4             0.000e+00   0.000e+00   -75.249   -75.249     0.000     45.43
+C(4)          1.549e+00
+   CO2             1.167e+00   1.167e+00     0.067     0.067     0.000     42.75
+   (CO2)2          1.907e-01   1.907e-01    -0.720    -0.720     0.000     85.49
+   HCO3-           5.528e-04   5.340e-04    -3.257    -3.272    -0.015     20.08
+   CO3-2           6.681e-11   5.815e-11   -10.175   -10.235    -0.060    -17.89
+H(0)          1.545e-25
+   H2              7.727e-26   7.728e-26   -25.112   -25.112     0.000     28.42
+O(0)          2.171e-14
+   O2              1.086e-14   1.086e-14   -13.964   -13.964     0.000     34.58
+
+------------------------------Saturation indices-------------------------------
+
+  Phase               SI** log IAP   log K(423 K, 321 atm)
+
+  CH4(g)          -72.17    -75.25   -3.08  CH4
+  CO2(g)            2.31      0.07   -2.24  CO2	 Pressure 303.1 atm, phi 0.675
+  H2(g)           -22.02    -25.11   -3.09  H2
+  H2O(g)            0.73     -0.01   -0.74  H2O	 Pressure  18.0 atm, phi 0.295
+  O2(g)           -10.79    -13.96   -3.18  O2
+
+**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
+  For ideal gases, phi = 1.
+
+Reaction step 15.
+
+Using solution 1.	
+Using gas phase 1.	
+Using temperature 5.	
+Using reaction 1.	
+
+Reaction 1.	
+
+	  1.000e+00 moles of the following reaction have been added:
+
+	                 Relative
+	Reactant            moles
+
+	CO2                  1.00000
+
+	                 Relative
+	Element             moles
+	C                    1.00000
+	O                    2.00000
+
+-----------------------------------Gas phase-----------------------------------
+
+Total pressure: 354.75      atmospheres          (Peng-Robinson calculation)
+    Gas volume:   1.00e+00 liters
+  Molar volume:   7.62e-02 liters/mole
+   P * Vm / RT:  0.77814  (Compressibility Factor Z) 
+
+                                                        Moles in gas
+                                            ----------------------------------
+Component         log P           P    phi     Initial       Final       Delta
+
+CO2(g)             2.52   3.348e+02  0.662   1.147e+01   1.239e+01   9.219e-01
+H2O(g)             1.30   1.992e+01  0.272   6.818e-01   7.373e-01   5.548e-02
+
+-----------------------------Solution composition------------------------------
+
+	Elements           Molality       Moles
+
+	C                 1.630e+00   1.608e+00
+
+----------------------------Description of solution----------------------------
+
+                                       pH  =   3.256      Charge balance
+                                       pe  =   7.411      Adjusted to redox equilibrium
+      Specific Conductance (uS/cm, 150oC)  = 419
+                          Density (g/cm3)  =   0.94192
+                               Volume (L)  =   1.12269
+                        Viscosity (mPa s)  =   0.19135
+                        Activity of water  =   0.976
+                 Ionic strength (mol/kgw)  =   5.742e-04
+                       Mass of water (kg)  =   9.867e-01
+                 Total alkalinity (eq/kg)  =   1.223e-09
+                       Total CO2 (mol/kg)  =   1.630e+00
+                         Temperature (oC)  = 150.00
+                           Pressure (atm)  = 354.75
+                  Electrical balance (eq)  =  -1.207e-09
+ Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
+                               Iterations  =  55
+                                  Total H  = 1.095379e+02
+                                  Total O  = 5.798496e+01
+
+----------------------------Distribution of species----------------------------
+
+                                               Log       Log       Log    mole V
+   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
+
+   H+              5.742e-04   5.549e-04    -3.241    -3.256    -0.015      0.00
+   OH-             5.950e-09   5.741e-09    -8.225    -8.241    -0.016    -12.72
+   H2O             5.551e+01   9.758e-01     1.744    -0.011     0.000     19.25
+C(-4)         0.000e+00
+   CH4             0.000e+00   0.000e+00   -74.713   -74.713     0.000     45.29
+C(4)          1.630e+00
+   CO2             1.215e+00   1.216e+00     0.085     0.085     0.000     42.56
+   (CO2)2          2.068e-01   2.068e-01    -0.684    -0.684     0.000     85.12
+   HCO3-           5.742e-04   5.543e-04    -3.241    -3.256    -0.015     20.39
+   CO3-2           6.921e-11   6.011e-11   -10.160   -10.221    -0.061    -17.24
+H(0)          2.045e-25
+   H2              1.023e-25   1.023e-25   -24.990   -24.990     0.000     28.41
+O(0)          1.176e-14
+   O2              5.882e-15   5.882e-15   -14.231   -14.230     0.000     34.46
+
+------------------------------Saturation indices-------------------------------
+
+  Phase               SI** log IAP   log K(423 K, 355 atm)
+
+  CH4(g)          -71.62    -74.71   -3.09  CH4
+  CO2(g)            2.35      0.08   -2.26  CO2	 Pressure 334.8 atm, phi 0.662
+  H2(g)           -21.89    -24.99   -3.10  H2
+  H2O(g)            0.73     -0.01   -0.74  H2O	 Pressure  19.9 atm, phi 0.272
+  O2(g)           -11.04    -14.23   -3.19  O2
+
+**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
+  For ideal gases, phi = 1.
+
+Reaction step 16.
+
+Using solution 1.	
+Using gas phase 1.	
+Using temperature 5.	
+Using reaction 1.	
+
+Reaction 1.	
+
+	  1.000e+00 moles of the following reaction have been added:
+
+	                 Relative
+	Reactant            moles
+
+	CO2                  1.00000
+
+	                 Relative
+	Element             moles
+	C                    1.00000
+	O                    2.00000
+
+-----------------------------------Gas phase-----------------------------------
+
+Total pressure: 392.31      atmospheres          (Peng-Robinson calculation)
+    Gas volume:   1.00e+00 liters
+  Molar volume:   7.09e-02 liters/mole
+   P * Vm / RT:  0.80101  (Compressibility Factor Z) 
+
+                                                        Moles in gas
+                                            ----------------------------------
+Component         log P           P    phi     Initial       Final       Delta
+
+CO2(g)             2.57   3.703e+02  0.650   1.239e+01   1.331e+01   9.204e-01
+H2O(g)             1.34   2.204e+01  0.250   7.373e-01   7.924e-01   5.509e-02
+
+-----------------------------Solution composition------------------------------
+
+	Elements           Molality       Moles
+
+	C                 1.712e+00   1.688e+00
+
+----------------------------Description of solution----------------------------
+
+                                       pH  =   3.239      Charge balance
+                                       pe  =   7.482      Adjusted to redox equilibrium
+      Specific Conductance (uS/cm, 150oC)  = 433
+                          Density (g/cm3)  =   0.94427
+                               Volume (L)  =   1.12256
+                        Viscosity (mPa s)  =   0.19225
+                        Activity of water  =   0.975
+                 Ionic strength (mol/kgw)  =   5.969e-04
+                       Mass of water (kg)  =   9.857e-01
+                 Total alkalinity (eq/kg)  =   1.224e-09
+                       Total CO2 (mol/kg)  =   1.712e+00
+                         Temperature (oC)  = 150.00
+                           Pressure (atm)  = 392.31
+                  Electrical balance (eq)  =  -1.207e-09
+ Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
+                               Iterations  =  61
+                                  Total H  = 1.094277e+02
+                                  Total O  = 5.808901e+01
+
+----------------------------Distribution of species----------------------------
+
+                                               Log       Log       Log    mole V
+   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
+
+   H+              5.969e-04   5.766e-04    -3.224    -3.239    -0.015      0.00
+   OH-             5.927e-09   5.716e-09    -8.227    -8.243    -0.016    -12.79
+   H2O             5.551e+01   9.747e-01     1.744    -0.011     0.000     19.21
+C(-4)         0.000e+00
+   CH4             0.000e+00   0.000e+00   -75.151   -75.151     0.000     45.15
+C(4)          1.712e+00
+   CO2             1.264e+00   1.264e+00     0.102     0.102     0.000     42.36
+   (CO2)2          2.237e-01   2.237e-01    -0.650    -0.650     0.000     84.72
+   HCO3-           5.969e-04   5.760e-04    -3.224    -3.240    -0.016     20.71
+   CO3-2           7.193e-11   6.234e-11   -10.143   -10.205    -0.062    -16.53
+H(0)          1.543e-25
+   H2              7.715e-26   7.716e-26   -25.113   -25.113     0.000     28.39
+O(0)          1.949e-14
+   O2              9.746e-15   9.747e-15   -14.011   -14.011     0.000     34.32
+
+------------------------------Saturation indices-------------------------------
+
+  Phase               SI** log IAP   log K(423 K, 392 atm)
+
+  CH4(g)          -72.04    -75.15   -3.12  CH4
+  CO2(g)            2.38      0.10   -2.28  CO2	 Pressure 370.3 atm, phi 0.650
+  H2(g)           -21.99    -25.11   -3.12  H2
+  H2O(g)            0.74     -0.01   -0.75  H2O	 Pressure  22.0 atm, phi 0.250
+  O2(g)           -10.80    -14.01   -3.21  O2
+
+**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
+  For ideal gases, phi = 1.
+
+Reaction step 17.
+
+Using solution 1.	
+Using gas phase 1.	
+Using temperature 5.	
+Using reaction 1.	
+
+Reaction 1.	
+
+	  1.000e+00 moles of the following reaction have been added:
+
+	                 Relative
+	Reactant            moles
+
+	CO2                  1.00000
+
+	                 Relative
+	Element             moles
+	C                    1.00000
+	O                    2.00000
+
+-----------------------------------Gas phase-----------------------------------
+
+Total pressure: 434.51      atmospheres          (Peng-Robinson calculation)
+    Gas volume:   1.00e+00 liters
+  Molar volume:   6.63e-02 liters/mole
+   P * Vm / RT:  0.82997  (Compressibility Factor Z) 
+
+                                                        Moles in gas
+                                            ----------------------------------
+Component         log P           P    phi     Initial       Final       Delta
+
+CO2(g)             2.61   4.101e+02  0.640   1.331e+01   1.423e+01   9.182e-01
+H2O(g)             1.39   2.439e+01  0.231   7.924e-01   8.463e-01   5.394e-02
+
+-----------------------------Solution composition------------------------------
+
+	Elements           Molality       Moles
+
+	C                 1.797e+00   1.769e+00
+
+----------------------------Description of solution----------------------------
+
+                                       pH  =   3.222      Charge balance
+                                       pe  =   7.562      Adjusted to redox equilibrium
+      Specific Conductance (uS/cm, 150oC)  = 448
+                          Density (g/cm3)  =   0.94686
+                               Volume (L)  =   1.12226
+                        Viscosity (mPa s)  =   0.19326
+                        Activity of water  =   0.974
+                 Ionic strength (mol/kgw)  =   6.213e-04
+                       Mass of water (kg)  =   9.847e-01
+                 Total alkalinity (eq/kg)  =   1.225e-09
+                       Total CO2 (mol/kg)  =   1.797e+00
+                         Temperature (oC)  = 150.00
+                           Pressure (atm)  = 434.51
+                  Electrical balance (eq)  =  -1.207e-09
+ Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
+                               Iterations  =  83
+                                  Total H  = 1.093198e+02
+                                  Total O  = 5.819857e+01
+
+----------------------------Distribution of species----------------------------
+
+                                               Log       Log       Log    mole V
+   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
+
+   H+              6.213e-04   5.998e-04    -3.207    -3.222    -0.015      0.00
+   OH-             5.923e-09   5.708e-09    -8.227    -8.244    -0.016    -12.87
+   H2O             5.551e+01   9.735e-01     1.744    -0.012     0.000     19.17
+C(-4)         0.000e+00
+   CH4             0.000e+00   0.000e+00   -75.658   -75.658     0.000     44.99
+C(4)          1.797e+00
+   CO2             1.313e+00   1.313e+00     0.118     0.118     0.000     42.14
+   (CO2)2          2.414e-01   2.415e-01    -0.617    -0.617     0.000     84.28
+   HCO3-           6.213e-04   5.991e-04    -3.207    -3.222    -0.016     21.07
+   CO3-2           7.503e-11   6.488e-11   -10.125   -10.188    -0.063    -15.75
+H(0)          1.116e-25
+   H2              5.581e-26   5.582e-26   -25.253   -25.253     0.000     28.38
+O(0)          3.490e-14
+   O2              1.745e-14   1.745e-14   -13.758   -13.758     0.000     34.18
+
+------------------------------Saturation indices-------------------------------
+
+  Phase               SI** log IAP   log K(423 K, 435 atm)
+
+  CH4(g)          -72.52    -75.66   -3.14  CH4
+  CO2(g)            2.42      0.12   -2.30  CO2	 Pressure 410.1 atm, phi 0.640
+  H2(g)           -22.12    -25.25   -3.13  H2
+  H2O(g)            0.75     -0.01   -0.76  H2O	 Pressure  24.4 atm, phi 0.231
+  O2(g)           -10.53    -13.76   -3.22  O2
+
+**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
+  For ideal gases, phi = 1.
+
+Reaction step 18.
+
+Using solution 1.	
+Using gas phase 1.	
+Using temperature 5.	
+Using reaction 1.	
+
+Reaction 1.	
+
+	  1.000e+00 moles of the following reaction have been added:
+
+	                 Relative
+	Reactant            moles
+
+	CO2                  1.00000
+
+	                 Relative
+	Element             moles
+	C                    1.00000
+	O                    2.00000
+
+-----------------------------------Gas phase-----------------------------------
+
+Total pressure: 482.20      atmospheres          (Peng-Robinson calculation)
+    Gas volume:   1.00e+00 liters
+  Molar volume:   6.23e-02 liters/mole
+   P * Vm / RT:  0.86552  (Compressibility Factor Z) 
+
+                                                        Moles in gas
+                                            ----------------------------------
+Component         log P           P    phi     Initial       Final       Delta
+
+CO2(g)             2.66   4.552e+02  0.633   1.423e+01   1.515e+01   9.155e-01
+H2O(g)             1.43   2.700e+01  0.214   8.463e-01   8.983e-01   5.197e-02
+
+-----------------------------Solution composition------------------------------
+
+	Elements           Molality       Moles
+
+	C                 1.884e+00   1.854e+00
+
+----------------------------Description of solution----------------------------
+
+                                       pH  =   3.204      Charge balance
+                                       pe  =   7.564      Adjusted to redox equilibrium
+      Specific Conductance (uS/cm, 150oC)  = 463
+                          Density (g/cm3)  =   0.94973
+                               Volume (L)  =   1.12180
+                        Viscosity (mPa s)  =   0.19439
+                        Activity of water  =   0.972
+                 Ionic strength (mol/kgw)  =   6.477e-04
+                       Mass of water (kg)  =   9.838e-01
+                 Total alkalinity (eq/kg)  =   1.226e-09
+                       Total CO2 (mol/kg)  =   1.884e+00
+                         Temperature (oC)  = 150.00
+                           Pressure (atm)  = 482.20
+                  Electrical balance (eq)  =  -1.206e-09
+ Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
+                               Iterations  =  89
+                                  Total H  = 1.092159e+02
+                                  Total O  = 5.831568e+01
+
+----------------------------Distribution of species----------------------------
+
+                                               Log       Log       Log    mole V
+   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
+
+   H+              6.477e-04   6.249e-04    -3.189    -3.204    -0.016      0.00
+   OH-             5.940e-09   5.721e-09    -8.226    -8.243    -0.016    -12.96
+   H2O             5.551e+01   9.724e-01     1.744    -0.012     0.000     19.12
+C(-4)         0.000e+00
+   CH4             0.000e+00   0.000e+00   -75.537   -75.537     0.000     44.82
+C(4)          1.884e+00
+   CO2             1.363e+00   1.363e+00     0.135     0.135     0.000     41.90
+   (CO2)2          2.602e-01   2.602e-01    -0.585    -0.585     0.000     83.81
+   HCO3-           6.477e-04   6.243e-04    -3.189    -3.205    -0.016     21.46
+   CO3-2           7.860e-11   6.782e-11   -10.105   -10.169    -0.064    -14.91
+H(0)          1.156e-25
+   H2              5.778e-26   5.779e-26   -25.238   -25.238     0.000     28.36
+O(0)          3.025e-14
+   O2              1.513e-14   1.513e-14   -13.820   -13.820     0.000     34.02
+
+------------------------------Saturation indices-------------------------------
+
+  Phase               SI** log IAP   log K(423 K, 482 atm)
+
+  CH4(g)          -72.37    -75.54   -3.16  CH4
+  CO2(g)            2.46      0.13   -2.32  CO2	 Pressure 455.2 atm, phi 0.633
+  H2(g)           -22.09    -25.24   -3.15  H2
+  H2O(g)            0.76     -0.01   -0.77  H2O	 Pressure  27.0 atm, phi 0.214
+  O2(g)           -10.58    -13.82   -3.24  O2
+
+**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
+  For ideal gases, phi = 1.
+
+Reaction step 19.
+
+Using solution 1.	
+Using gas phase 1.	
+Using temperature 5.	
+Using reaction 1.	
+
+Reaction 1.	
+
+	  1.000e+00 moles of the following reaction have been added:
+
+	                 Relative
+	Reactant            moles
+
+	CO2                  1.00000
+
+	                 Relative
+	Element             moles
+	C                    1.00000
+	O                    2.00000
+
+-----------------------------------Gas phase-----------------------------------
+
+Total pressure: 536.30      atmospheres          (Peng-Robinson calculation)
+    Gas volume:   1.00e+00 liters
+  Molar volume:   5.88e-02 liters/mole
+   P * Vm / RT:  0.90821  (Compressibility Factor Z) 
+
+                                                        Moles in gas
+                                            ----------------------------------
+Component         log P           P    phi     Initial       Final       Delta
+
+CO2(g)             2.70   5.064e+02  0.627   1.515e+01   1.606e+01   9.121e-01
+H2O(g)             1.48   2.988e+01  0.199   8.983e-01   9.474e-01   4.911e-02
+
+-----------------------------Solution composition------------------------------
+
+	Elements           Molality       Moles
+
+	C                 1.975e+00   1.942e+00
+
+----------------------------Description of solution----------------------------
+
+                                       pH  =   3.185      Charge balance
+                                       pe  =   7.561      Adjusted to redox equilibrium
+      Specific Conductance (uS/cm, 150oC)  = 480
+                          Density (g/cm3)  =   0.95293
+                               Volume (L)  =   1.12117
+                        Viscosity (mPa s)  =   0.19566
+                        Activity of water  =   0.971
+                 Ionic strength (mol/kgw)  =   6.766e-04
+                       Mass of water (kg)  =   9.829e-01
+                 Total alkalinity (eq/kg)  =   1.227e-09
+                       Total CO2 (mol/kg)  =   1.975e+00
+                         Temperature (oC)  = 150.00
+                           Pressure (atm)  = 536.30
+                  Electrical balance (eq)  =  -1.206e-09
+ Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
+                               Iterations  =  96
+                                  Total H  = 1.091177e+02
+                                  Total O  = 5.844233e+01
+
+----------------------------Distribution of species----------------------------
+
+                                               Log       Log       Log    mole V
+   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
+
+   H+              6.766e-04   6.524e-04    -3.170    -3.185    -0.016      0.00
+   OH-             5.982e-09   5.758e-09    -8.223    -8.240    -0.017    -13.06
+   H2O             5.551e+01   9.712e-01     1.744    -0.013     0.000     19.07
+C(-4)         0.000e+00
+   CH4             0.000e+00   0.000e+00   -75.377   -75.377     0.000     44.63
+C(4)          1.975e+00
+   CO2             1.415e+00   1.415e+00     0.151     0.151     0.000     41.65
+   (CO2)2          2.801e-01   2.802e-01    -0.553    -0.553     0.000     83.29
+   HCO3-           6.766e-04   6.517e-04    -3.170    -3.186    -0.016     21.88
+   CO3-2           8.275e-11   7.122e-11   -10.082   -10.147    -0.065    -13.99
+H(0)          1.220e-25
+   H2              6.102e-26   6.103e-26   -25.215   -25.214     0.000     28.34
+O(0)          2.497e-14
+   O2              1.249e-14   1.249e-14   -13.904   -13.903     0.000     33.84
+
+------------------------------Saturation indices-------------------------------
+
+  Phase               SI** log IAP   log K(423 K, 536 atm)
+
+  CH4(g)          -72.18    -75.38   -3.19  CH4
+  CO2(g)            2.50      0.15   -2.35  CO2	 Pressure 506.4 atm, phi 0.627
+  H2(g)           -22.05    -25.21   -3.17  H2
+  H2O(g)            0.77     -0.01   -0.79  H2O	 Pressure  29.9 atm, phi 0.199
+  O2(g)           -10.64    -13.90   -3.27  O2
+
+**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
+  For ideal gases, phi = 1.
+
+Reaction step 20.
+
+WARNING: Numerical method failed, switching to numerical derivatives.
+WARNING: Maximum iterations exceeded, 100
+
+WARNING: Numerical method failed with this set of convergence parameters.
+
+WARNING: Trying smaller step size, pe step size 10, 5 ... 
+
+Using solution 1.	
+Using gas phase 1.	
+Using temperature 5.	
+Using reaction 1.	
+
+Reaction 1.	
+
+	  1.000e+00 moles of the following reaction have been added:
+
+	                 Relative
+	Reactant            moles
+
+	CO2                  1.00000
+
+	                 Relative
+	Element             moles
+	C                    1.00000
+	O                    2.00000
+
+-----------------------------------Gas phase-----------------------------------
+
+Total pressure: 597.87      atmospheres          (Peng-Robinson calculation)
+    Gas volume:   1.00e+00 liters
+  Molar volume:   5.57e-02 liters/mole
+   P * Vm / RT:  0.95873  (Compressibility Factor Z) 
+
+                                                        Moles in gas
+                                            ----------------------------------
+Component         log P           P    phi     Initial       Final       Delta
+
+CO2(g)             2.75   5.648e+02  0.625   1.606e+01   1.697e+01   9.083e-01
+H2O(g)             1.52   3.305e+01  0.185   9.474e-01   9.927e-01   4.531e-02
+
+-----------------------------Solution composition------------------------------
+
+	Elements           Molality       Moles
+
+	C                 2.071e+00   2.033e+00
+
+----------------------------Description of solution----------------------------
+
+                                       pH  =   3.166      Charge balance
+                                       pe  =   8.309      Adjusted to redox equilibrium
+      Specific Conductance (uS/cm, 150oC)  = 499
+                          Density (g/cm3)  =   0.95649
+                               Volume (L)  =   1.12036
+                        Viscosity (mPa s)  =   0.19710
+                        Activity of water  =   0.970
+                 Ionic strength (mol/kgw)  =   7.082e-04
+                       Mass of water (kg)  =   9.821e-01
+                 Total alkalinity (eq/kg)  =   1.228e-09
+                       Total CO2 (mol/kg)  =   2.071e+00
+                         Temperature (oC)  = 150.00
+                           Pressure (atm)  = 597.87
+                  Electrical balance (eq)  =  -1.206e-09
+ Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
+                               Iterations  =  42 (143 overall)
+                                  Total H  = 1.090271e+02
+                                  Total O  = 5.858049e+01
+
+----------------------------Distribution of species----------------------------
+
+                                               Log       Log       Log    mole V
+   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
+
+   H+              7.082e-04   6.825e-04    -3.150    -3.166    -0.016      0.00
+   OH-             6.054e-09   5.824e-09    -8.218    -8.235    -0.017    -13.17
+   H2O             5.551e+01   9.699e-01     1.744    -0.013     0.000     19.01
+C(-4)         0.000e+00
+   CH4             0.000e+00   0.000e+00   -81.216   -81.216     0.000     44.42
+C(4)          2.071e+00
+   CO2             1.467e+00   1.467e+00     0.166     0.167     0.000     41.36
+   (CO2)2          3.013e-01   3.014e-01    -0.521    -0.521     0.000     82.73
+   HCO3-           7.082e-04   6.817e-04    -3.150    -3.166    -0.017     22.34
+   CO3-2           8.758e-11   7.519e-11   -10.058   -10.124    -0.066    -12.98
+H(0)          4.060e-27
+   H2              2.030e-27   2.030e-27   -26.693   -26.692     0.000     28.32
+O(0)          2.055e-11
+   O2              1.028e-11   1.028e-11   -10.988   -10.988     0.000     33.65
+
+------------------------------Saturation indices-------------------------------
+
+  Phase               SI** log IAP   log K(423 K, 598 atm)
+
+  CH4(g)          -77.99    -81.22   -3.23  CH4
+  CO2(g)            2.55      0.17   -2.38  CO2	 Pressure 564.8 atm, phi 0.625
+  H2(g)           -23.50    -26.69   -3.19  H2
+  H2O(g)            0.79     -0.01   -0.80  H2O	 Pressure  33.0 atm, phi 0.185
+  O2(g)            -7.70    -10.99   -3.29  O2
+
+**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
+  For ideal gases, phi = 1.
+
+Reaction step 21.
+
+WARNING: Numerical method failed, switching to numerical derivatives.
+WARNING: Maximum iterations exceeded, 100
+
+WARNING: Numerical method failed with this set of convergence parameters.
+
+WARNING: Trying smaller step size, pe step size 10, 5 ... 
+
+Using solution 1.	
+Using gas phase 1.	
+Using temperature 5.	
+Using reaction 1.	
+
+Reaction 1.	
+
+	  1.000e+00 moles of the following reaction have been added:
+
+	                 Relative
+	Reactant            moles
+
+	CO2                  1.00000
+
+	                 Relative
+	Element             moles
+	C                    1.00000
+	O                    2.00000
+
+-----------------------------------Gas phase-----------------------------------
+
+Total pressure: 668.12      atmospheres          (Peng-Robinson calculation)
+    Gas volume:   1.00e+00 liters
+  Molar volume:   5.29e-02 liters/mole
+   P * Vm / RT:  1.01785  (Compressibility Factor Z) 
+
+                                                        Moles in gas
+                                            ----------------------------------
+Component         log P           P    phi     Initial       Final       Delta
+
+CO2(g)             2.80   6.316e+02  0.626   1.697e+01   1.787e+01   9.039e-01
+H2O(g)             1.56   3.652e+01  0.174   9.927e-01   1.033e+00   4.054e-02
+
+-----------------------------Solution composition------------------------------
+
+	Elements           Molality       Moles
+
+	C                 2.170e+00   2.130e+00
+
+----------------------------Description of solution----------------------------
+
+                                       pH  =   3.145      Charge balance
+                                       pe  =   8.329      Adjusted to redox equilibrium
+      Specific Conductance (uS/cm, 150oC)  = 519
+                          Density (g/cm3)  =   0.96046
+                               Volume (L)  =   1.11937
+                        Viscosity (mPa s)  =   0.19873
+                        Activity of water  =   0.969
+                 Ionic strength (mol/kgw)  =   7.432e-04
+                       Mass of water (kg)  =   9.814e-01
+                 Total alkalinity (eq/kg)  =   1.229e-09
+                       Total CO2 (mol/kg)  =   2.170e+00
+                         Temperature (oC)  = 150.00
+                           Pressure (atm)  = 668.12
+                  Electrical balance (eq)  =  -1.206e-09
+ Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
+                               Iterations  =  35 (136 overall)
+                                  Total H  = 1.089460e+02
+                                  Total O  = 5.873211e+01
+
+----------------------------Distribution of species----------------------------
+
+                                               Log       Log       Log    mole V
+   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
+
+   H+              7.432e-04   7.158e-04    -3.129    -3.145    -0.016      0.00
+   OH-             6.164e-09   5.926e-09    -8.210    -8.227    -0.017    -13.29
+   H2O             5.551e+01   9.686e-01     1.744    -0.014     0.000     18.94
+C(-4)         0.000e+00
+   CH4             0.000e+00   0.000e+00   -81.229   -81.229     0.000     44.20
+C(4)          2.170e+00
+   CO2             1.521e+00   1.521e+00     0.182     0.182     0.000     41.06
+   (CO2)2          3.240e-01   3.240e-01    -0.489    -0.489     0.000     82.11
+   HCO3-           7.432e-04   7.149e-04    -3.129    -3.146    -0.017     22.84
+   CO3-2           9.326e-11   7.984e-11   -10.030   -10.098    -0.067    -11.89
+H(0)          3.848e-27
+   H2              1.924e-27   1.924e-27   -26.716   -26.716     0.000     28.30
+O(0)          2.058e-11
+   O2              1.029e-11   1.029e-11   -10.988   -10.988     0.000     33.44
+
+------------------------------Saturation indices-------------------------------
+
+  Phase               SI** log IAP   log K(423 K, 668 atm)
+
+  CH4(g)          -77.97    -81.23   -3.26  CH4
+  CO2(g)            2.60      0.18   -2.42  CO2	 Pressure 631.6 atm, phi 0.626
+  H2(g)           -23.50    -26.72   -3.22  H2
+  H2O(g)            0.80     -0.01   -0.82  H2O	 Pressure  36.5 atm, phi 0.174
+  O2(g)            -7.67    -10.99   -3.32  O2
+
+**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
+  For ideal gases, phi = 1.
+
+Reaction step 22.
+
+WARNING: Numerical method failed, switching to numerical derivatives.
+WARNING: Maximum iterations exceeded, 100
+
+WARNING: Numerical method failed with this set of convergence parameters.
+
+WARNING: Trying smaller step size, pe step size 10, 5 ... 
+
+Using solution 1.	
+Using gas phase 1.	
+Using temperature 5.	
+Using reaction 1.	
+
+Reaction 1.	
+
+	  1.000e+00 moles of the following reaction have been added:
+
+	                 Relative
+	Reactant            moles
+
+	CO2                  1.00000
+
+	                 Relative
+	Element             moles
+	C                    1.00000
+	O                    2.00000
+
+-----------------------------------Gas phase-----------------------------------
+
+Total pressure: 748.42      atmospheres          (Peng-Robinson calculation)
+    Gas volume:   1.00e+00 liters
+  Molar volume:   5.04e-02 liters/mole
+   P * Vm / RT:  1.08651  (Compressibility Factor Z) 
+
+                                                        Moles in gas
+                                            ----------------------------------
+Component         log P           P    phi     Initial       Final       Delta
+
+CO2(g)             2.85   7.081e+02  0.632   1.787e+01   1.877e+01   8.991e-01
+H2O(g)             1.61   4.029e+01  0.164   1.033e+00   1.068e+00   3.480e-02
+
+-----------------------------Solution composition------------------------------
+
+	Elements           Molality       Moles
+
+	C                 2.274e+00   2.230e+00
+
+----------------------------Description of solution----------------------------
+
+                                       pH  =   3.123      Charge balance
+                                       pe  =   8.350      Adjusted to redox equilibrium
+      Specific Conductance (uS/cm, 150oC)  = 542
+                          Density (g/cm3)  =   0.96488
+                               Volume (L)  =   1.11819
+                        Viscosity (mPa s)  =   0.20057
+                        Activity of water  =   0.967
+                 Ionic strength (mol/kgw)  =   7.819e-04
+                       Mass of water (kg)  =   9.807e-01
+                 Total alkalinity (eq/kg)  =   1.229e-09
+                       Total CO2 (mol/kg)  =   2.274e+00
+                         Temperature (oC)  = 150.00
+                           Pressure (atm)  = 748.42
+                  Electrical balance (eq)  =  -1.205e-09
+ Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
+                               Iterations  =  31 (132 overall)
+                                  Total H  = 1.088764e+02
+                                  Total O  = 5.889912e+01
+
+----------------------------Distribution of species----------------------------
+
+                                               Log       Log       Log    mole V
+   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
+
+   H+              7.819e-04   7.526e-04    -3.107    -3.123    -0.017      0.00
+   OH-             6.322e-09   6.072e-09    -8.199    -8.217    -0.017    -13.43
+   H2O             5.551e+01   9.672e-01     1.744    -0.014     0.000     18.87
+C(-4)         0.000e+00
+   CH4             0.000e+00   0.000e+00   -81.246   -81.245     0.000     43.96
+C(4)          2.274e+00
+   CO2             1.577e+00   1.577e+00     0.198     0.198     0.000     40.72
+   (CO2)2          3.482e-01   3.483e-01    -0.458    -0.458     0.000     81.45
+   HCO3-           7.819e-04   7.516e-04    -3.107    -3.124    -0.017     23.39
+   CO3-2           9.996e-11   8.534e-11   -10.000   -10.069    -0.069    -10.71
+H(0)          3.622e-27
+   H2              1.811e-27   1.811e-27   -26.742   -26.742     0.000     28.28
+O(0)          2.058e-11
+   O2              1.029e-11   1.029e-11   -10.988   -10.987     0.000     33.21
+
+------------------------------Saturation indices-------------------------------
+
+  Phase               SI** log IAP   log K(423 K, 748 atm)
+
+  CH4(g)          -77.94    -81.25   -3.31  CH4
+  CO2(g)            2.65      0.20   -2.45  CO2	 Pressure 708.1 atm, phi 0.632
+  H2(g)           -23.50    -26.74   -3.24  H2
+  H2O(g)            0.82     -0.01   -0.84  H2O	 Pressure  40.3 atm, phi 0.164
+  O2(g)            -7.64    -10.99   -3.35  O2
+
+**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
+  For ideal gases, phi = 1.
+
+Reaction step 23.
+
+WARNING: Numerical method failed, switching to numerical derivatives.
+WARNING: Maximum iterations exceeded, 100
+
+WARNING: Numerical method failed with this set of convergence parameters.
+
+WARNING: Trying smaller step size, pe step size 10, 5 ... 
+
+Using solution 1.	
+Using gas phase 1.	
+Using temperature 5.	
+Using reaction 1.	
+
+Reaction 1.	
+
+	  1.000e+00 moles of the following reaction have been added:
+
+	                 Relative
+	Reactant            moles
+
+	CO2                  1.00000
+
+	                 Relative
+	Element             moles
+	C                    1.00000
+	O                    2.00000
+
+-----------------------------------Gas phase-----------------------------------
+
+Total pressure: 840.34      atmospheres          (Peng-Robinson calculation)
+    Gas volume:   1.00e+00 liters
+  Molar volume:   4.82e-02 liters/mole
+   P * Vm / RT:  1.16578  (Compressibility Factor Z) 
+
+                                                        Moles in gas
+                                            ----------------------------------
+Component         log P           P    phi     Initial       Final       Delta
+
+CO2(g)             2.90   7.960e+02  0.644   1.877e+01   1.966e+01   8.938e-01
+H2O(g)             1.65   4.437e+01  0.156   1.068e+00   1.096e+00   2.810e-02
+
+-----------------------------Solution composition------------------------------
+
+	Elements           Molality       Moles
+
+	C                 2.384e+00   2.337e+00
+
+----------------------------Description of solution----------------------------
+
+                                       pH  =   3.101      Charge balance
+                                       pe  =   8.372      Adjusted to redox equilibrium
+      Specific Conductance (uS/cm, 150oC)  = 567
+                          Density (g/cm3)  =   0.96981
+                               Volume (L)  =   1.11681
+                        Viscosity (mPa s)  =   0.20266
+                        Activity of water  =   0.966
+                 Ionic strength (mol/kgw)  =   8.249e-04
+                       Mass of water (kg)  =   9.802e-01
+                 Total alkalinity (eq/kg)  =   1.229e-09
+                       Total CO2 (mol/kg)  =   2.384e+00
+                         Temperature (oC)  = 150.00
+                           Pressure (atm)  = 840.34
+                  Electrical balance (eq)  =  -1.205e-09
+ Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
+                               Iterations  =  35 (136 overall)
+                                  Total H  = 1.088202e+02
+                                  Total O  = 5.908349e+01
+
+----------------------------Distribution of species----------------------------
+
+                                               Log       Log       Log    mole V
+   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
+
+   H+              8.249e-04   7.934e-04    -3.084    -3.101    -0.017      0.00
+   OH-             6.539e-09   6.276e-09    -8.184    -8.202    -0.018    -13.58
+   H2O             5.551e+01   9.658e-01     1.744    -0.015     0.000     18.79
+C(-4)         0.000e+00
+   CH4             0.000e+00   0.000e+00   -81.266   -81.266     0.000     43.71
+C(4)          2.384e+00
+   CO2             1.635e+00   1.635e+00     0.213     0.214     0.000     40.37
+   (CO2)2          3.741e-01   3.742e-01    -0.427    -0.427     0.000     80.73
+   HCO3-           8.249e-04   7.923e-04    -3.084    -3.101    -0.017     23.97
+   CO3-2           1.079e-10   9.186e-11    -9.967   -10.037    -0.070     -9.44
+H(0)          3.381e-27
+   H2              1.690e-27   1.691e-27   -26.772   -26.772     0.000     28.25
+O(0)          2.059e-11
+   O2              1.030e-11   1.030e-11   -10.987   -10.987     0.000     32.97
+
+------------------------------Saturation indices-------------------------------
+
+  Phase               SI** log IAP   log K(423 K, 840 atm)
+
+  CH4(g)          -77.91    -81.27   -3.35  CH4
+  CO2(g)            2.71      0.21   -2.50  CO2	 Pressure 796.0 atm, phi 0.644
+  H2(g)           -23.50    -26.77   -3.28  H2
+  H2O(g)            0.84     -0.02   -0.86  H2O	 Pressure  44.4 atm, phi 0.156
+  O2(g)            -7.60    -10.99   -3.39  O2
+
+**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
+  For ideal gases, phi = 1.
+
+Reaction step 24.
+
+WARNING: Numerical method failed, switching to numerical derivatives.
+WARNING: Maximum iterations exceeded, 100
+
+WARNING: Numerical method failed with this set of convergence parameters.
+
+WARNING: Trying smaller step size, pe step size 10, 5 ... 
+
+Using solution 1.	
+Using gas phase 1.	
+Using temperature 5.	
+Using reaction 1.	
+
+Reaction 1.	
+
+	  1.000e+00 moles of the following reaction have been added:
+
+	                 Relative
+	Reactant            moles
+
+	CO2                  1.00000
+
+	                 Relative
+	Element             moles
+	C                    1.00000
+	O                    2.00000
+
+-----------------------------------Gas phase-----------------------------------
+
+Total pressure: 945.69      atmospheres          (Peng-Robinson calculation)
+    Gas volume:   1.00e+00 liters
+  Molar volume:   4.62e-02 liters/mole
+   P * Vm / RT:  1.25693  (Compressibility Factor Z) 
+
+                                                        Moles in gas
+                                            ----------------------------------
+Component         log P           P    phi     Initial       Final       Delta
+
+CO2(g)             2.95   8.970e+02  0.663   1.966e+01   2.055e+01   8.879e-01
+H2O(g)             1.69   4.873e+01  0.150   1.096e+00   1.117e+00   2.047e-02
+
+-----------------------------Solution composition------------------------------
+
+	Elements           Molality       Moles
+
+	C                 2.499e+00   2.449e+00
+
+----------------------------Description of solution----------------------------
+
+                                       pH  =   3.076      Charge balance
+                                       pe  =   8.394      Adjusted to redox equilibrium
+      Specific Conductance (uS/cm, 150oC)  = 594
+                          Density (g/cm3)  =   0.97529
+                               Volume (L)  =   1.11521
+                        Viscosity (mPa s)  =   0.20503
+                        Activity of water  =   0.964
+                 Ionic strength (mol/kgw)  =   8.727e-04
+                       Mass of water (kg)  =   9.799e-01
+                 Total alkalinity (eq/kg)  =   1.231e-09
+                       Total CO2 (mol/kg)  =   2.499e+00
+                         Temperature (oC)  = 150.00
+                           Pressure (atm)  = 945.69
+                  Electrical balance (eq)  =  -1.206e-09
+ Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
+                               Iterations  =  32 (133 overall)
+                                  Total H  = 1.087793e+02
+                                  Total O  = 5.928720e+01
+
+----------------------------Distribution of species----------------------------
+
+                                               Log       Log       Log    mole V
+   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
+
+   H+              8.727e-04   8.387e-04    -3.059    -3.076    -0.017      0.00
+   OH-             6.834e-09   6.554e-09    -8.165    -8.183    -0.018    -13.75
+   H2O             5.551e+01   9.643e-01     1.744    -0.016     0.000     18.70
+C(-4)         0.000e+00
+   CH4             0.000e+00   0.000e+00   -81.291   -81.291     0.000     43.43
+C(4)          2.499e+00
+   CO2             1.694e+00   1.695e+00     0.229     0.229     0.000     39.98
+   (CO2)2          4.019e-01   4.020e-01    -0.396    -0.396     0.000     79.97
+   HCO3-           8.727e-04   8.376e-04    -3.059    -3.077    -0.018     24.60
+   CO3-2           1.174e-10   9.965e-11    -9.930   -10.002    -0.071     -8.08
+H(0)          3.126e-27
+   H2              1.563e-27   1.563e-27   -26.806   -26.806     0.000     28.22
+O(0)          2.060e-11
+   O2              1.030e-11   1.030e-11   -10.987   -10.987     0.000     32.70
+
+------------------------------Saturation indices-------------------------------
+
+  Phase               SI** log IAP   log K(423 K, 946 atm)
+
+  CH4(g)          -77.88    -81.29   -3.41  CH4
+  CO2(g)            2.77      0.23   -2.54  CO2	 Pressure 897.0 atm, phi 0.663
+  H2(g)           -23.49    -26.81   -3.31  H2
+  H2O(g)            0.86     -0.02   -0.88  H2O	 Pressure  48.7 atm, phi 0.150
+  O2(g)            -7.56    -10.99   -3.43  O2
+
+**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
+  For ideal gases, phi = 1.
+
+Reaction step 25.
+
+WARNING: Numerical method failed, switching to numerical derivatives.
+WARNING: Maximum iterations exceeded, 100
+
+WARNING: Numerical method failed with this set of convergence parameters.
+
+WARNING: Trying smaller step size, pe step size 10, 5 ... 
+
+Using solution 1.	
+Using gas phase 1.	
+Using temperature 5.	
+Using reaction 1.	
+
+Reaction 1.	
+
+	  1.000e+00 moles of the following reaction have been added:
+
+	                 Relative
+	Reactant            moles
+
+	CO2                  1.00000
+
+	                 Relative
+	Element             moles
+	C                    1.00000
+	O                    2.00000
+
+-----------------------------------Gas phase-----------------------------------
+
+Total pressure: 1066.57      atmospheres          (Peng-Robinson calculation)
+    Gas volume:   1.00e+00 liters
+  Molar volume:   4.43e-02 liters/mole
+   P * Vm / RT:  1.36145  (Compressibility Factor Z) 
+
+                                                        Moles in gas
+                                            ----------------------------------
+Component         log P           P    phi     Initial       Final       Delta
+
+CO2(g)             3.01   1.013e+03  0.690   2.055e+01   2.143e+01   8.815e-01
+H2O(g)             1.73   5.335e+01  0.146   1.117e+00   1.129e+00   1.199e-02
+
+-----------------------------Solution composition------------------------------
+
+	Elements           Molality       Moles
+
+	C                 2.621e+00   2.567e+00
+
+----------------------------Description of solution----------------------------
+
+                                       pH  =   3.051      Charge balance
+                                       pe  =   8.418      Adjusted to redox equilibrium
+      Specific Conductance (uS/cm, 150oC)  = 623
+                          Density (g/cm3)  =   0.98137
+                               Volume (L)  =   1.11340
+                        Viscosity (mPa s)  =   0.20773
+                        Activity of water  =   0.963
+                 Ionic strength (mol/kgw)  =   9.259e-04
+                       Mass of water (kg)  =   9.797e-01
+                 Total alkalinity (eq/kg)  =   1.232e-09
+                       Total CO2 (mol/kg)  =   2.621e+00
+                         Temperature (oC)  = 150.00
+                           Pressure (atm)  = 1066.57
+                  Electrical balance (eq)  =  -1.207e-09
+ Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
+                               Iterations  =  41 (142 overall)
+                                  Total H  = 1.087553e+02
+                                  Total O  = 5.951221e+01
+
+----------------------------Distribution of species----------------------------
+
+                                               Log       Log       Log    mole V
+   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
+
+   H+              9.259e-04   8.893e-04    -3.033    -3.051    -0.018      0.00
+   OH-             7.232e-09   6.930e-09    -8.141    -8.159    -0.019    -13.95
+   H2O             5.551e+01   9.628e-01     1.744    -0.016     0.000     18.61
+C(-4)         0.000e+00
+   CH4             0.000e+00   0.000e+00   -81.321   -81.321     0.000     43.14
+C(4)          2.621e+00
+   CO2             1.756e+00   1.756e+00     0.245     0.245     0.000     39.58
+   (CO2)2          4.318e-01   4.319e-01    -0.365    -0.365     0.000     79.16
+   HCO3-           9.259e-04   8.880e-04    -3.033    -3.052    -0.018     25.27
+   CO3-2           1.289e-10   1.090e-10    -9.890    -9.963    -0.073     -6.63
+H(0)          2.858e-27
+   H2              1.429e-27   1.429e-27   -26.845   -26.845     0.000     28.19
+O(0)          2.061e-11
+   O2              1.030e-11   1.031e-11   -10.987   -10.987     0.000     32.42
+
+------------------------------Saturation indices-------------------------------
+
+  Phase               SI** log IAP   log K(423 K, 1067 atm)
+
+  CH4(g)          -77.85    -81.32   -3.47  CH4
+  CO2(g)            2.84      0.24   -2.60  CO2	 Pressure 1013.2 atm, phi 0.690
+  H2(g)           -23.49    -26.84   -3.35  H2
+  H2O(g)            0.89     -0.02   -0.91  H2O	 Pressure  53.4 atm, phi 0.146
+  O2(g)            -7.52    -10.99   -3.47  O2
+
+**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
+  For ideal gases, phi = 1.
+
+Reaction step 26.
+
+WARNING: Numerical method failed, switching to numerical derivatives.
+WARNING: Maximum iterations exceeded, 100
+
+WARNING: Numerical method failed with this set of convergence parameters.
+
+WARNING: Trying smaller step size, pe step size 10, 5 ... 
+
+Using solution 1.	
+Using gas phase 1.	
+Using temperature 5.	
+Using reaction 1.	
+
+Reaction 1.	
+
+	  1.000e+00 moles of the following reaction have been added:
+
+	                 Relative
+	Reactant            moles
+
+	CO2                  1.00000
+
+	                 Relative
+	Element             moles
+	C                    1.00000
+	O                    2.00000
+
+-----------------------------------Gas phase-----------------------------------
+
+Total pressure: 1205.43      atmospheres          (Peng-Robinson calculation)
+    Gas volume:   1.00e+00 liters
+  Molar volume:   4.27e-02 liters/mole
+   P * Vm / RT:  1.48111  (Compressibility Factor Z) 
+
+                                                        Moles in gas
+                                            ----------------------------------
+Component         log P           P    phi     Initial       Final       Delta
+
+CO2(g)             3.06   1.147e+03  0.729   2.143e+01   2.231e+01   8.745e-01
+H2O(g)             1.76   5.818e+01  0.143   1.129e+00   1.131e+00   2.758e-03
+
+-----------------------------Solution composition------------------------------
+
+	Elements           Molality       Moles
+
+	C                 2.749e+00   2.693e+00
+
+----------------------------Description of solution----------------------------
+
+                                       pH  =   3.024      Charge balance
+                                       pe  =   8.443      Adjusted to redox equilibrium
+      Specific Conductance (uS/cm, 150oC)  = 656
+                          Density (g/cm3)  =   0.98809
+                               Volume (L)  =   1.11136
+                        Viscosity (mPa s)  =   0.21078
+                        Activity of water  =   0.961
+                 Ionic strength (mol/kgw)  =   9.853e-04
+                       Mass of water (kg)  =   9.796e-01
+                 Total alkalinity (eq/kg)  =   1.232e-09
+                       Total CO2 (mol/kg)  =   2.749e+00
+                         Temperature (oC)  = 150.00
+                           Pressure (atm)  = 1205.43
+                  Electrical balance (eq)  =  -1.207e-09
+ Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
+                               Iterations  =  42 (143 overall)
+                                  Total H  = 1.087498e+02
+                                  Total O  = 5.976045e+01
+
+----------------------------Distribution of species----------------------------
+
+                                               Log       Log       Log    mole V
+   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
+
+   H+              9.853e-04   9.455e-04    -3.006    -3.024    -0.018      0.00
+   OH-             7.769e-09   7.438e-09    -8.110    -8.129    -0.019    -14.16
+   H2O             5.551e+01   9.611e-01     1.744    -0.017     0.000     18.50
+C(-4)         0.000e+00
+   CH4             0.000e+00   0.000e+00   -81.357   -81.356     0.000     42.84
+C(4)          2.749e+00
+   CO2             1.820e+00   1.820e+00     0.260     0.260     0.000     39.15
+   (CO2)2          4.638e-01   4.639e-01    -0.334    -0.334     0.000     78.30
+   HCO3-           9.853e-04   9.441e-04    -3.006    -3.025    -0.019     25.98
+   CO3-2           1.427e-10   1.203e-10    -9.845    -9.920    -0.074     -5.10
+H(0)          2.581e-27
+   H2              1.291e-27   1.291e-27   -26.889   -26.889     0.000     28.16
+O(0)          2.060e-11
+   O2              1.030e-11   1.030e-11   -10.987   -10.987     0.000     32.11
+
+------------------------------Saturation indices-------------------------------
+
+  Phase               SI** log IAP   log K(423 K, 1205 atm)
+
+  CH4(g)          -77.82    -81.36   -3.54  CH4
+  CO2(g)            2.92      0.26   -2.66  CO2	 Pressure 1147.2 atm, phi 0.729
+  H2(g)           -23.49    -26.89   -3.40  H2
+  H2O(g)            0.92     -0.02   -0.94  H2O	 Pressure  58.2 atm, phi 0.143
+  O2(g)            -7.46    -10.99   -3.52  O2
+
+**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
+  For ideal gases, phi = 1.
+
+Reaction step 27.
+
+WARNING: Numerical method failed, switching to numerical derivatives.
+WARNING: Maximum iterations exceeded, 100
+
+WARNING: Numerical method failed with this set of convergence parameters.
+
+WARNING: Trying smaller step size, pe step size 10, 5 ... 
+
+Using solution 1.	
+Using gas phase 1.	
+Using temperature 5.	
+Using reaction 1.	
+
+Reaction 1.	
+
+	  1.000e+00 moles of the following reaction have been added:
+
+	                 Relative
+	Reactant            moles
+
+	CO2                  1.00000
+
+	                 Relative
+	Element             moles
+	C                    1.00000
+	O                    2.00000
+
+-----------------------------------Gas phase-----------------------------------
+
+Total pressure: 1365.16      atmospheres          (Peng-Robinson calculation)
+    Gas volume:   1.00e+00 liters
+  Molar volume:   4.12e-02 liters/mole
+   P * Vm / RT:  1.61801  (Compressibility Factor Z) 
+
+                                                        Moles in gas
+                                            ----------------------------------
+Component         log P           P    phi     Initial       Final       Delta
+
+CO2(g)             3.11   1.302e+03  0.783   2.231e+01   2.317e+01   8.669e-01
+H2O(g)             1.80   6.316e+01  0.143   1.131e+00   1.124e+00  -7.074e-03
+
+-----------------------------Solution composition------------------------------
+
+	Elements           Molality       Moles
+
+	C                 2.884e+00   2.826e+00
+
+----------------------------Description of solution----------------------------
+
+                                       pH  =   2.996      Charge balance
+                                       pe  =   8.468      Adjusted to redox equilibrium
+      Specific Conductance (uS/cm, 150oC)  = 692
+                          Density (g/cm3)  =   0.99549
+                               Volume (L)  =   1.10912
+                        Viscosity (mPa s)  =   0.21423
+                        Activity of water  =   0.959
+                 Ionic strength (mol/kgw)  =   1.052e-03
+                       Mass of water (kg)  =   9.797e-01
+                 Total alkalinity (eq/kg)  =   1.233e-09
+                       Total CO2 (mol/kg)  =   2.884e+00
+                         Temperature (oC)  = 150.00
+                           Pressure (atm)  = 1365.16
+                  Electrical balance (eq)  =  -1.208e-09
+ Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
+                               Iterations  =  46 (147 overall)
+                                  Total H  = 1.087639e+02
+                                  Total O  = 6.003374e+01
+
+----------------------------Distribution of species----------------------------
+
+                                               Log       Log       Log    mole V
+   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
+
+   H+              1.052e-03   1.008e-03    -2.978    -2.996    -0.018      0.00
+   OH-             8.498e-09   8.128e-09    -8.071    -8.090    -0.019    -14.39
+   H2O             5.551e+01   9.594e-01     1.744    -0.018     0.000     18.38
+C(-4)         0.000e+00
+   CH4             0.000e+00   0.000e+00   -81.400   -81.399     0.000     42.52
+C(4)          2.884e+00
+   CO2             1.887e+00   1.887e+00     0.276     0.276     0.000     38.70
+   (CO2)2          4.983e-01   4.984e-01    -0.302    -0.302     0.000     77.40
+   HCO3-           1.052e-03   1.007e-03    -2.978    -2.997    -0.019     26.72
+   CO3-2           1.597e-10   1.342e-10    -9.797    -9.872    -0.076     -3.49
+H(0)          2.296e-27
+   H2              1.148e-27   1.148e-27   -26.940   -26.940     0.000     28.12
+O(0)          2.059e-11
+   O2              1.030e-11   1.030e-11   -10.987   -10.987     0.000     31.79
+
+------------------------------Saturation indices-------------------------------
+
+  Phase               SI** log IAP   log K(423 K, 1365 atm)
+
+  CH4(g)          -77.78    -81.40   -3.62  CH4
+  CO2(g)            3.01      0.28   -2.73  CO2	 Pressure 1302.0 atm, phi 0.783
+  H2(g)           -23.48    -26.94   -3.46  H2
+  H2O(g)            0.95     -0.02   -0.97  H2O	 Pressure  63.2 atm, phi 0.143
+  O2(g)            -7.41    -10.99   -3.58  O2
+
+**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
+  For ideal gases, phi = 1.
+
+------------------
+End of simulation.
+------------------
+
+------------------------------------
+Reading input data for simulation 6.
+------------------------------------
+
+-------------------------------
+End of Run after 0.695 Seconds.
+-------------------------------
+

From c1dd17c7b22ee0b289f00a87013e80d974c097cd Mon Sep 17 00:00:00 2001
From: David Parkhurst <dlparkhurst@gmail.com>
Date: Fri, 1 Nov 2024 15:59:36 -0600
Subject: [PATCH 229/384] Tweaked H+ viscosity in databases, new test cases
 fig1 and H_HCl_HBr

---
 Amm.dat           | 16 ++++++----------
 phreeqc.dat       | 12 ++++++------
 phreeqc_rates.dat | 16 ++++++----------
 pitzer.dat        | 16 ++++++----------
 4 files changed, 24 insertions(+), 36 deletions(-)

diff --git a/Amm.dat b/Amm.dat
index 17d8d243..dfe55cbe 100644
--- a/Amm.dat
+++ b/Amm.dat
@@ -1,7 +1,3 @@
-# File 1 = C:\GitPrograms\phreeqc3-1\database\Amm.dat, 22/05/2024  19:38, 1948 lines, 55817 bytes, md5=78b3659799b73ddca128328b6ee7533b
-# Created 22 May 2024 19:55:37
-# C:\3rdParty\lsp\lsp.exe -f2 -k=asis -ts Amm.dat
-
 # PHREEQC.DAT for calculating temperature and pressure dependence of reactions, and the specific conductance and viscosity of the solution. Based on:
 #   diffusion coefficients and molal volumina of aqueous species, solubility and volume of minerals, and critical temperatures and pressures of gases in Peng-Robinson's EOS.
 # Details are given at the end of this file.
@@ -67,13 +63,13 @@ SOLUTION_SPECIES
 H+ = H+
 	-gamma 9 0
 	-viscosity 9.35e-2 -8.31e-2 2.487e-2 4.49e-4 2.01e-2 1.57 # for viscosity parameters see ref. 4
-	-dw 9.31e-9  838   16.315  0   2.376  24.01  0
-#	    Dw(25 C) dw_T  a       a2  visc   a3     a_v_dif
+	-dw 9.31e-9 838 6.96 -2.285 0.206 24.01 0
+#	   Dw(25 C) dw_T a    a2    visc  a3    a_v_dif
 # Dw(TK) = 9.31e-9 * exp(838 / TK - 838 / 298.15) * viscos_0_25 / viscos_0_tc
-# a = DH ion size, a2 = exponent, visc = viscosity exponent, a3(H+) = 24.01 = new dw calculation from A.D. 2024, a_v_dif = exponent in (viscos_0_tc / viscos)^a_v_dif
+# a = DH ion size, a2 = exponent, visc = viscosity exponent, a3(H+) = 24.01 = new dw calculation from A.D. 2024, a_v_dif = exponent in (viscos_0_tc / viscos)^a_v_dif for tracer diffusion.
 
-# For SC, Dw(TK) *=  (viscos_0_tc / viscos)^visc (visc = 2.376 for H+)
-# a3 > 5 or a3 = 0 or not defined ? ka = DH_B * a * (1 + (vm - v0))^a2 * mu^0.5, in Debye-Onsager eqn. (a2 = Vm = 0 for H+, the reference for Vm)
+# For SC, Dw(TK) *=  (viscos_0_tc / viscos)^visc (visc = 0.206 for H+)
+# a3 > 5 or a3 = 0 or not defined ? ka = DH_B * a * (1 + (vm - v0))^a2 * mu^0.5, in Onsager-Falkenhagen eqn. (For H+, the reference ion, vm = v0 = 0, a *= (1 + mu)^a2.)
 # a3 = -10 ? ka = DH_B * a * mu^a2  (Define a3 = -10, not used in this database.) (a3 = 24.01 for H+, a flag.)
 # -3 < a3 < 4 ? ka = DH_B * a2 * mu^0.5 / (1 + mu^a3), Appelo, 2017: Dw(I) = Dw(TK) * exp(-a * DH_A * z * sqrt_mu / (1 + ka)) (Sr+2 in this database)
 
@@ -176,7 +172,7 @@ F- = F-
 Br- = Br-
 	-gamma 3 0
 	-Vm 6.72 2.85 4.21 -3.14 1.38 0 -9.56e-2 7.08 -1.56e-3 1
-	-viscosity -1.15e-2 -5.75e-2 5.72e-2 1.46e-2 0.116 0.9295 0.82
+	-viscosity -6.98e-2 -0.141 1.78e-2 0.159 7.76e-3 6.25e-2 0.859
 	-dw 2.09e-9 208 3.5 0 0.5737
 Zn+2 = Zn+2
 	-gamma 5 0
diff --git a/phreeqc.dat b/phreeqc.dat
index 9d281f84..dbb3d081 100644
--- a/phreeqc.dat
+++ b/phreeqc.dat
@@ -67,13 +67,13 @@ SOLUTION_SPECIES
 H+ = H+
 	-gamma 9 0
 	-viscosity 9.35e-2 -8.31e-2 2.487e-2 4.49e-4 2.01e-2 1.57 # for viscosity parameters see ref. 4
-	-dw 9.31e-9  838   16.315  0   2.376  24.01  0
-#	    Dw(25 C) dw_T  a       a2  visc   a3     a_v_dif
+	-dw 9.31e-9 838 6.96 -2.285 0.206 24.01 0
+#	   Dw(25 C) dw_T a    a2    visc  a3    a_v_dif
 # Dw(TK) = 9.31e-9 * exp(838 / TK - 838 / 298.15) * viscos_0_25 / viscos_0_tc
-# a = DH ion size, a2 = exponent, visc = viscosity exponent, a3(H+) = 24.01 = new dw calculation from A.D. 2024, a_v_dif = exponent in (viscos_0_tc / viscos)^a_v_dif
+# a = DH ion size, a2 = exponent, visc = viscosity exponent, a3(H+) = 24.01 = new dw calculation from A.D. 2024, a_v_dif = exponent in (viscos_0_tc / viscos)^a_v_dif for tracer diffusion.
 
-# For SC, Dw(TK) *=  (viscos_0_tc / viscos)^visc (visc = 2.376 for H+)
-# a3 > 5 or a3 = 0 or not defined ? ka = DH_B * a * (1 + (vm - v0))^a2 * mu^0.5, in Debye-Onsager eqn. (a2 = Vm = 0 for H+, the reference for Vm)
+# For SC, Dw(TK) *=  (viscos_0_tc / viscos)^visc (visc = 0.206 for H+)
+# a3 > 5 or a3 = 0 or not defined ? ka = DH_B * a * (1 + (vm - v0))^a2 * mu^0.5, in Onsager-Falkenhagen eqn. (For H+, the reference ion, vm = v0 = 0, a *= (1 + mu)^a2.)
 # a3 = -10 ? ka = DH_B * a * mu^a2  (Define a3 = -10, not used in this database.) (a3 = 24.01 for H+, a flag.)
 # -3 < a3 < 4 ? ka = DH_B * a2 * mu^0.5 / (1 + mu^a3), Appelo, 2017: Dw(I) = Dw(TK) * exp(-a * DH_A * z * sqrt_mu / (1 + ka)) (Sr+2 in this database)
 
@@ -176,7 +176,7 @@ F- = F-
 Br- = Br-
 	-gamma 3 0
 	-Vm 6.72 2.85 4.21 -3.14 1.38 0 -9.56e-2 7.08 -1.56e-3 1
-	-viscosity -1.15e-2 -5.75e-2 5.72e-2 1.46e-2 0.116 0.9295 0.82
+	-viscosity -6.98e-2 -0.141 1.78e-2 0.159 7.76e-3 6.25e-2 0.859
 	-dw 2.09e-9 208 3.5 0 0.5737
 Zn+2 = Zn+2
 	-gamma 5 0
diff --git a/phreeqc_rates.dat b/phreeqc_rates.dat
index aa397b64..d709df8b 100644
--- a/phreeqc_rates.dat
+++ b/phreeqc_rates.dat
@@ -1,7 +1,3 @@
-# File 1 = C:\GitPrograms\phreeqc3-1\database\phreeqc_rates.dat, 24/05/2024  01:41, 3147 lines, 110328 bytes, md5=7fc916311a573d0ad7ce880f996a9bbf
-# Created 24 May 2024 01:58:45
-# C:\3rdParty\lsp\lsp.exe -f2 -k=asis -ts phreeqc_rates.dat
-
 # PHREEQC.DAT for calculating temperature and pressure dependence of reactions, and the specific conductance and viscosity of the solution. Augmented with kinetic rates for minerals from compilations. Based on:
 #   diffusion coefficients and molal volumina of aqueous species, solubility and volume of minerals, and critical temperatures and pressures of gases in Peng-Robinson's EOS.
 # Details are given at the end of this file.
@@ -67,13 +63,13 @@ SOLUTION_SPECIES
 H+ = H+
 	-gamma 9 0
 	-viscosity 9.35e-2 -8.31e-2 2.487e-2 4.49e-4 2.01e-2 1.57 # for viscosity parameters see ref. 4
-	-dw 9.31e-9  838   16.315  0   2.376  24.01  0
-#	    Dw(25 C) dw_T  a       a2  visc   a3     a_v_dif
+	-dw 9.31e-9 838 6.96 -2.285 0.206 24.01 0
+#	   Dw(25 C) dw_T a    a2    visc  a3    a_v_dif
 # Dw(TK) = 9.31e-9 * exp(838 / TK - 838 / 298.15) * viscos_0_25 / viscos_0_tc
-# a = DH ion size, a2 = exponent, visc = viscosity exponent, a3(H+) = 24.01 = new dw calculation from A.D. 2024, a_v_dif = exponent in (viscos_0_tc / viscos)^a_v_dif
+# a = DH ion size, a2 = exponent, visc = viscosity exponent, a3(H+) = 24.01 = new dw calculation from A.D. 2024, a_v_dif = exponent in (viscos_0_tc / viscos)^a_v_dif for tracer diffusion.
 
-# For SC, Dw(TK) *=  (viscos_0_tc / viscos)^visc (visc = 2.376 for H+)
-# a3 > 5 or a3 = 0 or not defined ? ka = DH_B * a * (1 + (vm - v0))^a2 * mu^0.5, in Debye-Onsager eqn. (a2 = Vm = 0 for H+, the reference for Vm)
+# For SC, Dw(TK) *=  (viscos_0_tc / viscos)^visc (visc = 0.206 for H+)
+# a3 > 5 or a3 = 0 or not defined ? ka = DH_B * a * (1 + (vm - v0))^a2 * mu^0.5, in Onsager-Falkenhagen eqn. (For H+, the reference ion, vm = v0 = 0, a *= (1 + mu)^a2.)
 # a3 = -10 ? ka = DH_B * a * mu^a2  (Define a3 = -10, not used in this database.) (a3 = 24.01 for H+, a flag.)
 # -3 < a3 < 4 ? ka = DH_B * a2 * mu^0.5 / (1 + mu^a3), Appelo, 2017: Dw(I) = Dw(TK) * exp(-a * DH_A * z * sqrt_mu / (1 + ka)) (Sr+2 in this database)
 
@@ -176,7 +172,7 @@ F- = F-
 Br- = Br-
 	-gamma 3 0
 	-Vm 6.72 2.85 4.21 -3.14 1.38 0 -9.56e-2 7.08 -1.56e-3 1
-	-viscosity -1.15e-2 -5.75e-2 5.72e-2 1.46e-2 0.116 0.9295 0.82
+	-viscosity -6.98e-2 -0.141 1.78e-2 0.159 7.76e-3 6.25e-2 0.859
 	-dw 2.09e-9 208 3.5 0 0.5737
 Zn+2 = Zn+2
 	-gamma 5 0
diff --git a/pitzer.dat b/pitzer.dat
index 508bd1c3..5b0a9f5a 100644
--- a/pitzer.dat
+++ b/pitzer.dat
@@ -1,7 +1,3 @@
-# File 1 = C:\GitPrograms\phreeqc3-1\database\pitzer.dat, 22/05/2024  19:46, 1033 lines, 38088 bytes, md5=d70476773ed110a269ebbcaf334f1133
-# Created 22 May 2024 19:49:25
-# C:\3rdParty\lsp\lsp.exe -f2 -k=asis -ts pitzer.dat
-
 # Pitzer.DAT for calculating temperature and pressure dependence of reactions, and the specific conductance and viscosity of the solution, using
 #   diffusion coefficients of species, molal volumina of aqueous species and minerals, and critical temperatures and pressures of gases used in Peng-Robinson's EOS.
 # Details are given at the end of this file.
@@ -40,13 +36,13 @@ Ntg         Ntg     0   Ntg             28.0134 # N2 gas
 SOLUTION_SPECIES
 H+ = H+
 	-viscosity 9.35e-2 -8.31e-2 2.487e-2 4.49e-4 2.01e-2 1.57 # for viscosity parameters see ref. 4
-	-dw 9.31e-9  823   5.55  0  3.07  24.01  0
-#	    Dw(25 C) dw_T  a     a2 visc  a3     a_v_dif
+	-dw 9.31e-9 838 4.02 -1.836 0.415 24.01 0
+#	   Dw(25 C) dw_T  a     a2   visc  a3   a_v_dif
 # Dw(TK) = 9.31e-9 * exp(823 / TK - 823 / 298.15) * viscos_0_25 / viscos_0_tc
-# a = DH ion size, a2 = exponent, visc = viscosity exponent, a3(H+) = 24.01 = new dw calculation from A.D. 2024, a_v_dif = exponent in (viscos_0_tc / viscos)^a_v_dif
+# a = DH ion size, a2 = exponent, visc = viscosity exponent, a3(H+) = 24.01 = new dw calculation from A.D. 2024, a_v_dif = exponent in (viscos_0_tc / viscos)^a_v_dif for tracer diffusion.
 
-# For SC, Dw(TK) *=  (viscos_0_tc / viscos)^visc (visc = 3.07 for H+)
-# a3 > 5 or a3 = 0 or not defined ? ka = DH_B * a * (1 + (vm - v0))^a2 * mu^0.5, in Debye-Onsager eqn. (a2 = Vm = 0 for H+, the reference for Vm)
+# For SC, Dw(TK) *=  (viscos_0_tc / viscos)^visc (visc = 0.415 for H+)
+# a3 > 5 or a3 = 0 or not defined ? ka = DH_B * a * (1 + (vm - v0))^a2 * mu^0.5, in Onsager-Falkenhagen eqn. (For H+, the reference ion, vm = v0 = 0, a *= (1 + mu)^a2.)
 # a3 = -10 ? ka = DH_B * a * mu^a2 in DHO.  (Define a3 = -10.)
 # -5 < a3 < 5 ? ka = DH_B * a2 * mu^0.5 / (1 + mu^a3), Appelo, 2017: Dw(I) = Dw(TK) * exp(-a * DH_A * z * sqrt_mu / (1 + ka))
 
@@ -107,7 +103,7 @@ B(OH)3 = B(OH)3
 	-dw 1.1e-9
 Br- = Br-
 	-Vm 6.72 2.85 4.21 -3.14 1.38 0 -9.56e-2 7.08 -1.56e-3 1
-	-viscosity -1.16e-2 -5.23e-2 5.54e-2 1.22e-2 0.119 0.9969 0.818
+	-viscosity -6.98e-2 -0.141 1.78e-2 0.159 7.76e-3 6.25e-2 0.859
 	-dw 2.09e-9 208 3.5 0 0.5737
 H4SiO4 = H4SiO4
 	-Vm 10.5 1.7 20 -2.7 0.1291 # supcrt  2*H2O in a1

From 09bf7c8cb15817a78f4e9cbc06a1823a8f51ee56 Mon Sep 17 00:00:00 2001
From: David Parkhurst <dlparkhurst@gmail.com>
Date: Fri, 1 Nov 2024 17:14:06 -0600
Subject: [PATCH 230/384] fixed ex22 for graphing. Updated RELEASE.TXT

---
 RELEASE.TXT | 6 ++++++
 1 file changed, 6 insertions(+)

diff --git a/RELEASE.TXT b/RELEASE.TXT
index 71ed3a8c..127637ee 100644
--- a/RELEASE.TXT
+++ b/RELEASE.TXT
@@ -1,5 +1,11 @@
 Version @PHREEQC_VER@: @PHREEQC_DATE@
 
+	-----------------
+	November 1, 2024
+	-----------------
+	Phreeqc: Updated H+ and Br- viscosity in Amm.dat, phreeqc.dat, phreeqc_rates.dat, and pitzer.dat.
+	Small change to basicsubs.cpp. 
+
 	-----------------
 	October 24, 2024
 	-----------------

From ae35abae47dd2420e7664a65dc4de20b4eac5589 Mon Sep 17 00:00:00 2001
From: David Parkhurst <dlparkhurst@gmail.com>
Date: Fri, 1 Nov 2024 17:14:06 -0600
Subject: [PATCH 231/384] fixed ex22 for graphing. Updated RELEASE.TXT

---
 CMakeLists.txt | 12 ++++++++++++
 1 file changed, 12 insertions(+)

diff --git a/CMakeLists.txt b/CMakeLists.txt
index e8ef0e1e..4da5d523 100644
--- a/CMakeLists.txt
+++ b/CMakeLists.txt
@@ -114,6 +114,18 @@ configure_file (
   "co2.tsv"
   )
 
+# co2.dat
+configure_file (
+  "co2.dat"
+  "co2.dat"
+  )
+
+# co2_VP.dat
+configure_file (
+  "co2_VP.dat"
+  "co2_VP.dat"
+  )
+  
 #
 # run examples for testing
 #

From 1f0c405f3f8730b39289e41ea0b93a162920f2aa Mon Sep 17 00:00:00 2001
From: David Parkhurst <dlparkhurst@gmail.com>
Date: Thu, 7 Nov 2024 21:44:36 -0700
Subject: [PATCH 232/384] Updated Release.txt with PhreeqcRM bug fix

---
 RELEASE.TXT | 7 +++++++
 1 file changed, 7 insertions(+)

diff --git a/RELEASE.TXT b/RELEASE.TXT
index 127637ee..0d956415 100644
--- a/RELEASE.TXT
+++ b/RELEASE.TXT
@@ -1,5 +1,12 @@
 Version @PHREEQC_VER@: @PHREEQC_DATE@
 
+	-----------------
+	November 7, 2024
+	-----------------
+	PhreeqcRM: Fixed a bug when multiple PhreeqcRM instances were created with 
+	debug compilation. Some debugging code caused a failure if the instances did
+	not have the same number of cells. 
+	
 	-----------------
 	November 1, 2024
 	-----------------

From e5780c953e04776b2c40ff626b9bd7df7b5ce3b5 Mon Sep 17 00:00:00 2001
From: David Parkhurst <dlparkhurst@gmail.com>
Date: Sat, 9 Nov 2024 10:27:38 -0700
Subject: [PATCH 233/384] GAS_BINARY_PARAMETERS implemented.
 gas_binary_parameters test case

---
 phreeqc.dat | 12 +++++++++++-
 1 file changed, 11 insertions(+), 1 deletion(-)

diff --git a/phreeqc.dat b/phreeqc.dat
index dbb3d081..9ead9b54 100644
--- a/phreeqc.dat
+++ b/phreeqc.dat
@@ -1327,7 +1327,17 @@ Pb(OH)2 389
 	Pb(OH)2 + 2 H+ = Pb+2 + 2 H2O
 	-log_k 8.15
 	-delta_h -13.99 kcal
-
+GAS_BINARY_PARAMETERS
+H2O(g)  CO2(g)           0.19
+H2O(g)  H2S(g)           0.19
+H2O(g)  H2Sg(g)          0.19
+H2O(g)  CH4(g)           0.49
+H2O(g)  Mtg(g)           0.49
+H2O(g)  Methane(g)       0.49
+H2O(g)  N2(g)            0.49
+H2O(g)  Ntg(g)           0.49
+H2O(g)  Ethane(g)        0.49
+H2O(g)  Propane(g)       0.55
 EXCHANGE_MASTER_SPECIES
 	X X-
 EXCHANGE_SPECIES

From a3cbc5d8cd3365a23346d48fca1bd0d3445b905e Mon Sep 17 00:00:00 2001
From: David Parkhurst <dlparkhurst@gmail.com>
Date: Mon, 11 Nov 2024 09:16:50 -0700
Subject: [PATCH 234/384] Made GAS_BINARY_PARAMETERS backward compatible

---
 Amm.dat           | 12 +++++++++++-
 phreeqc_rates.dat | 12 +++++++++++-
 pitzer.dat        | 11 +++++++++++
 3 files changed, 33 insertions(+), 2 deletions(-)

diff --git a/Amm.dat b/Amm.dat
index dfe55cbe..b8cbdf86 100644
--- a/Amm.dat
+++ b/Amm.dat
@@ -1323,7 +1323,17 @@ Pb(OH)2 389
 	Pb(OH)2 + 2 H+ = Pb+2 + 2 H2O
 	-log_k 8.15
 	-delta_h -13.99 kcal
-
+GAS_BINARY_PARAMETERS
+H2O(g)  CO2(g)           0.19
+H2O(g)  H2S(g)           0.19
+H2O(g)  H2Sg(g)          0.19
+H2O(g)  CH4(g)           0.49
+H2O(g)  Mtg(g)           0.49
+H2O(g)  Methane(g)       0.49
+H2O(g)  N2(g)            0.49
+H2O(g)  Ntg(g)           0.49
+H2O(g)  Ethane(g)        0.49
+H2O(g)  Propane(g)       0.55
 EXCHANGE_MASTER_SPECIES
 	X X-
 EXCHANGE_SPECIES
diff --git a/phreeqc_rates.dat b/phreeqc_rates.dat
index d709df8b..fb2715b5 100644
--- a/phreeqc_rates.dat
+++ b/phreeqc_rates.dat
@@ -1323,7 +1323,17 @@ Pb(OH)2 389
 	Pb(OH)2 + 2 H+ = Pb+2 + 2 H2O
 	-log_k 8.15
 	-delta_h -13.99 kcal
-
+GAS_BINARY_PARAMETERS
+H2O(g)  CO2(g)           0.19
+H2O(g)  H2S(g)           0.19
+H2O(g)  H2Sg(g)          0.19
+H2O(g)  CH4(g)           0.49
+H2O(g)  Mtg(g)           0.49
+H2O(g)  Methane(g)       0.49
+H2O(g)  N2(g)            0.49
+H2O(g)  Ntg(g)           0.49
+H2O(g)  Ethane(g)        0.49
+H2O(g)  Propane(g)       0.55
 EXCHANGE_MASTER_SPECIES
 	X X-
 EXCHANGE_SPECIES
diff --git a/pitzer.dat b/pitzer.dat
index 5b0a9f5a..73042e31 100644
--- a/pitzer.dat
+++ b/pitzer.dat
@@ -783,6 +783,17 @@ PITZER
   K+        OH-       SO4-2     -0.05
   Mg+2      Na+       SO4-2     -0.015
   Na+       OH-       SO4-2     -0.009
+GAS_BINARY_PARAMETERS
+H2O(g)  CO2(g)           0.19
+H2O(g)  H2S(g)           0.19
+H2O(g)  H2Sg(g)          0.19
+H2O(g)  CH4(g)           0.49
+H2O(g)  Mtg(g)           0.49
+H2O(g)  Methane(g)       0.49
+H2O(g)  N2(g)            0.49
+H2O(g)  Ntg(g)           0.49
+H2O(g)  Ethane(g)        0.49
+H2O(g)  Propane(g)       0.55
 EXCHANGE_MASTER_SPECIES
 	X X-
 EXCHANGE_SPECIES

From 1cc308a15bb182db55c2fa68b1455164cd27ac07 Mon Sep 17 00:00:00 2001
From: David Parkhurst <dlparkhurst@gmail.com>
Date: Mon, 11 Nov 2024 10:39:19 -0700
Subject: [PATCH 235/384] Added documentation for GAS_BINARY_PARAMETERS

---
 RELEASE.TXT | 19 +++++++++++++++++++
 1 file changed, 19 insertions(+)

diff --git a/RELEASE.TXT b/RELEASE.TXT
index 0d956415..29a685ed 100644
--- a/RELEASE.TXT
+++ b/RELEASE.TXT
@@ -1,4 +1,23 @@
 Version @PHREEQC_VER@: @PHREEQC_DATE@
+	-----------------
+	November 11, 2024
+	-----------------
+	PHREEQC: Added a new keyword data block GAS_BINARY_PARAMETERS that define 
+	binary interaction coefficients for pairs of gas components. PHREEQC retains
+	some hard-coded interaction parameters, but these can be modified, and new 
+	interaction parameters can be added with the new data block. The following 
+	data block gives the hard-coded values in PHREEQC:
+		GAS_BINARY_PARAMETERS
+		H2O(g)  CO2(g)           0.19
+		H2O(g)  H2S(g)           0.19
+		H2O(g)  H2Sg(g)          0.19
+		H2O(g)  CH4(g)           0.49
+		H2O(g)  Mtg(g)           0.49
+		H2O(g)  Methane(g)       0.49
+		H2O(g)  N2(g)            0.49
+		H2O(g)  Ntg(g)           0.49
+		H2O(g)  Ethane(g)        0.49
+		H2O(g)  Propane(g)       0.55
 
 	-----------------
 	November 7, 2024

From 6ff8cfe34150e60683b6ceb5c252ae07c211f976 Mon Sep 17 00:00:00 2001
From: David Parkhurst <dlparkhurst@gmail.com>
Date: Mon, 11 Nov 2024 10:39:19 -0700
Subject: [PATCH 236/384] Added documentation for GAS_BINARY_PARAMETERS

---
 Amm.dat           | 3 ++-
 phreeqc.dat       | 3 ++-
 phreeqc_rates.dat | 3 ++-
 pitzer.dat        | 3 ++-
 4 files changed, 8 insertions(+), 4 deletions(-)

diff --git a/Amm.dat b/Amm.dat
index b8cbdf86..604e8e32 100644
--- a/Amm.dat
+++ b/Amm.dat
@@ -1914,10 +1914,11 @@ END
 # PHREEQC adds the pressure term to log_k: -= delta_v * (P - 1) / (2.3RT).
 #   Vm(A) is volume of A, cm3/mol, P is pressure, atm, R is the gas constant, T is Kelvin.
 # Gas-pressures and fugacity coefficients are calculated with Peng-Robinson's EOS.
-#   Binary interaction coefficients from Soreide and Whitson, 1992, FPE 77, 217 are
+#   These binary interaction coefficients from Soreide and Whitson, 1992, FPE 77, 217 are
 #    hard-coded in calc_PR():
 #    kij    CH4    CO2    H2S    N2
 #    H2O    0.49   0.19   0.19   0.49
+#    but are overwritten by the data block GAS_BINARY_PARAMETERS of this file.
 # =============================================================================================
 # The molar volumes of solids are entered with
 #			 -Vm vm cm3/mol
diff --git a/phreeqc.dat b/phreeqc.dat
index 9ead9b54..00ca4920 100644
--- a/phreeqc.dat
+++ b/phreeqc.dat
@@ -1918,10 +1918,11 @@ END
 # PHREEQC adds the pressure term to log_k: -= delta_v * (P - 1) / (2.3RT).
 #   Vm(A) is volume of A, cm3/mol, P is pressure, atm, R is the gas constant, T is Kelvin.
 # Gas-pressures and fugacity coefficients are calculated with Peng-Robinson's EOS.
-#   Binary interaction coefficients from Soreide and Whitson, 1992, FPE 77, 217 are
+#   These binary interaction coefficients from Soreide and Whitson, 1992, FPE 77, 217 are
 #    hard-coded in calc_PR():
 #    kij    CH4    CO2    H2S    N2
 #    H2O    0.49   0.19   0.19   0.49
+#    but are overwritten by the data block GAS_BINARY_PARAMETERS of this file.
 # =============================================================================================
 # The molar volumes of solids are entered with
 #			 -Vm vm cm3/mol
diff --git a/phreeqc_rates.dat b/phreeqc_rates.dat
index fb2715b5..9ee0f4d6 100644
--- a/phreeqc_rates.dat
+++ b/phreeqc_rates.dat
@@ -3104,10 +3104,11 @@ Wollastonite    -6.97   700             56      0.4     0       0
 # PHREEQC adds the pressure term to log_k: -= delta_v * (P - 1) / (2.3RT).
 #   Vm(A) is volume of A, cm3/mol, P is pressure, atm, R is the gas constant, T is Kelvin.
 # Gas-pressures and fugacity coefficients are calculated with Peng-Robinson's EOS.
-#   Binary interaction coefficients from Soreide and Whitson, 1992, FPE 77, 217 are
+#   These binary interaction coefficients from Soreide and Whitson, 1992, FPE 77, 217 are
 #    hard-coded in calc_PR():
 #    kij    CH4    CO2    H2S    N2
 #    H2O    0.49   0.19   0.19   0.49
+#    but are overwritten by the data block GAS_BINARY_PARAMETERS of this file.
 # =============================================================================================
 # The molar volumes of solids are entered with
 #			 -Vm vm cm3/mol
diff --git a/pitzer.dat b/pitzer.dat
index 73042e31..eb1c87f2 100644
--- a/pitzer.dat
+++ b/pitzer.dat
@@ -987,10 +987,11 @@ END
 # PHREEQC adds the pressure term to log_k: -= delta_v * (P - 1) / (2.3RT).
 #   Vm(A) is volume of A, cm3/mol, P is pressure, atm, R is the gas constant, T is Kelvin.
 # Gas-pressures and fugacity coefficients are calculated with Peng-Robinson's EOS.
-#   Binary interaction coefficients from Soreide and Whitson, 1992, FPE 77, 217 are
+#   These binary interaction coefficients from Soreide and Whitson, 1992, FPE 77, 217 are
 #    hard-coded in calc_PR():
 #    kij    CH4    CO2    H2S    N2
 #    H2O    0.49   0.19   0.19   0.49
+#    but are overwritten by the data block GAS_BINARY_PARAMETERS of this file.
 # =============================================================================================
 # The molar volumes of solids are entered with
 #                         -Vm	vm cm3/mol

From 48e4f3231506cb50a96f0064e3ce6fb2e52565ea Mon Sep 17 00:00:00 2001
From: "Charlton, Scott R" <charlton@usgs.gov>
Date: Wed, 13 Nov 2024 18:19:41 -0700
Subject: [PATCH 237/384] [phreeqc3] Updated outputs for 3.8.4

---
 ex1.out    |    1 +
 ex10.out   |    1 +
 ex11.out   |    1 +
 ex12.out   |    1 +
 ex12a.out  |    1 +
 ex13a.out  |    1 +
 ex13ac.out |    1 +
 ex13b.out  |    1 +
 ex13c.out  |    1 +
 ex14.out   |    1 +
 ex16.out   |    1 +
 ex17.out   |    9 +-
 ex17b.out  |   97 +-
 ex18.out   |    1 +
 ex19.out   |    1 +
 ex19b.out  |    1 +
 ex2.out    |    1 +
 ex21.out   |    1 +
 ex22.out   | 4410 ++++++++++++++++++++++++++--------------------------
 ex2b.out   |    1 +
 ex3.out    |    1 +
 ex4.out    |    1 +
 ex5.out    |    1 +
 ex6.out    |    1 +
 ex7.out    |    1 +
 ex8.out    |    3 +-
 ex9.out    |    1 +
 27 files changed, 2286 insertions(+), 2256 deletions(-)

diff --git a/ex1.out b/ex1.out
index 62b2a326..5fba5bd6 100644
--- a/ex1.out
+++ b/ex1.out
@@ -9,6 +9,7 @@ Reading data base.
 	SOLUTION_MASTER_SPECIES
 	SOLUTION_SPECIES
 	PHASES
+	GAS_BINARY_PARAMETERS
 	EXCHANGE_MASTER_SPECIES
 	EXCHANGE_SPECIES
 	SURFACE_MASTER_SPECIES
diff --git a/ex10.out b/ex10.out
index 5a0f521d..0734f3a0 100644
--- a/ex10.out
+++ b/ex10.out
@@ -9,6 +9,7 @@ Reading data base.
 	SOLUTION_MASTER_SPECIES
 	SOLUTION_SPECIES
 	PHASES
+	GAS_BINARY_PARAMETERS
 	EXCHANGE_MASTER_SPECIES
 	EXCHANGE_SPECIES
 	SURFACE_MASTER_SPECIES
diff --git a/ex11.out b/ex11.out
index 47df60a7..cdb77f30 100644
--- a/ex11.out
+++ b/ex11.out
@@ -9,6 +9,7 @@ Reading data base.
 	SOLUTION_MASTER_SPECIES
 	SOLUTION_SPECIES
 	PHASES
+	GAS_BINARY_PARAMETERS
 	EXCHANGE_MASTER_SPECIES
 	EXCHANGE_SPECIES
 	SURFACE_MASTER_SPECIES
diff --git a/ex12.out b/ex12.out
index 3ce78bc9..9058b864 100644
--- a/ex12.out
+++ b/ex12.out
@@ -9,6 +9,7 @@ Reading data base.
 	SOLUTION_MASTER_SPECIES
 	SOLUTION_SPECIES
 	PHASES
+	GAS_BINARY_PARAMETERS
 	EXCHANGE_MASTER_SPECIES
 	EXCHANGE_SPECIES
 	SURFACE_MASTER_SPECIES
diff --git a/ex12a.out b/ex12a.out
index f8fc81e7..b66ac9d5 100644
--- a/ex12a.out
+++ b/ex12a.out
@@ -9,6 +9,7 @@ Reading data base.
 	SOLUTION_MASTER_SPECIES
 	SOLUTION_SPECIES
 	PHASES
+	GAS_BINARY_PARAMETERS
 	EXCHANGE_MASTER_SPECIES
 	EXCHANGE_SPECIES
 	SURFACE_MASTER_SPECIES
diff --git a/ex13a.out b/ex13a.out
index b4c072b2..466f1b4d 100644
--- a/ex13a.out
+++ b/ex13a.out
@@ -9,6 +9,7 @@ Reading data base.
 	SOLUTION_MASTER_SPECIES
 	SOLUTION_SPECIES
 	PHASES
+	GAS_BINARY_PARAMETERS
 	EXCHANGE_MASTER_SPECIES
 	EXCHANGE_SPECIES
 	SURFACE_MASTER_SPECIES
diff --git a/ex13ac.out b/ex13ac.out
index a83605a0..270f50d0 100644
--- a/ex13ac.out
+++ b/ex13ac.out
@@ -9,6 +9,7 @@ Reading data base.
 	SOLUTION_MASTER_SPECIES
 	SOLUTION_SPECIES
 	PHASES
+	GAS_BINARY_PARAMETERS
 	EXCHANGE_MASTER_SPECIES
 	EXCHANGE_SPECIES
 	SURFACE_MASTER_SPECIES
diff --git a/ex13b.out b/ex13b.out
index d91b1ae3..f344d133 100644
--- a/ex13b.out
+++ b/ex13b.out
@@ -9,6 +9,7 @@ Reading data base.
 	SOLUTION_MASTER_SPECIES
 	SOLUTION_SPECIES
 	PHASES
+	GAS_BINARY_PARAMETERS
 	EXCHANGE_MASTER_SPECIES
 	EXCHANGE_SPECIES
 	SURFACE_MASTER_SPECIES
diff --git a/ex13c.out b/ex13c.out
index 815ca21b..133a732a 100644
--- a/ex13c.out
+++ b/ex13c.out
@@ -9,6 +9,7 @@ Reading data base.
 	SOLUTION_MASTER_SPECIES
 	SOLUTION_SPECIES
 	PHASES
+	GAS_BINARY_PARAMETERS
 	EXCHANGE_MASTER_SPECIES
 	EXCHANGE_SPECIES
 	SURFACE_MASTER_SPECIES
diff --git a/ex14.out b/ex14.out
index fc3343ab..7880b9ae 100644
--- a/ex14.out
+++ b/ex14.out
@@ -9,6 +9,7 @@ Reading data base.
 	SOLUTION_MASTER_SPECIES
 	SOLUTION_SPECIES
 	PHASES
+	GAS_BINARY_PARAMETERS
 	EXCHANGE_MASTER_SPECIES
 	EXCHANGE_SPECIES
 	SURFACE_MASTER_SPECIES
diff --git a/ex16.out b/ex16.out
index 996b5b97..be43be0f 100644
--- a/ex16.out
+++ b/ex16.out
@@ -9,6 +9,7 @@ Reading data base.
 	SOLUTION_MASTER_SPECIES
 	SOLUTION_SPECIES
 	PHASES
+	GAS_BINARY_PARAMETERS
 	EXCHANGE_MASTER_SPECIES
 	EXCHANGE_SPECIES
 	SURFACE_MASTER_SPECIES
diff --git a/ex17.out b/ex17.out
index 261b7534..144f5053 100644
--- a/ex17.out
+++ b/ex17.out
@@ -10,6 +10,7 @@ Reading data base.
 	SOLUTION_SPECIES
 	PHASES
 	PITZER
+	GAS_BINARY_PARAMETERS
 	EXCHANGE_MASTER_SPECIES
 	EXCHANGE_SPECIES
 	SURFACE_MASTER_SPECIES
@@ -91,10 +92,10 @@ Initial solution 1.	Black Sea water
 
                                        pH  =   8.000    
                                        pe  =   4.000    
-      Specific Conductance (µS/cm,  25°C)  = 29777
+      Specific Conductance (µS/cm,  25°C)  = 29778
                           Density (g/cm³)  =   1.01091
                                Volume (L)  =   1.00789
-                        Viscosity (mPa s)  =   0.92658
+                        Viscosity (mPa s)  =   0.92655
                         Activity of water  =   0.990
                  Ionic strength (mol/kgw)  =   3.751e-01
                        Mass of water (kg)  =   1.000e+00
@@ -213,10 +214,10 @@ Initial solution 2.	Composition during halite precipitation
 
                                        pH  =   5.000    
                                        pe  =   4.000    
-      Specific Conductance (µS/cm,  25°C)  = 150248
+      Specific Conductance (µS/cm,  25°C)  = 150307
                           Density (g/cm³)  =   1.27237
                                Volume (L)  =   1.13163
-                        Viscosity (mPa s)  =   3.75438
+                        Viscosity (mPa s)  =   3.75254
                         Activity of water  =   0.678
                  Ionic strength (mol/kgw)  =   1.111e+01
                        Mass of water (kg)  =   1.000e+00
diff --git a/ex17b.out b/ex17b.out
index af74a5b1..54395b15 100644
--- a/ex17b.out
+++ b/ex17b.out
@@ -10,6 +10,7 @@ Reading data base.
 	SOLUTION_SPECIES
 	PHASES
 	PITZER
+	GAS_BINARY_PARAMETERS
 	EXCHANGE_MASTER_SPECIES
 	EXCHANGE_SPECIES
 	SURFACE_MASTER_SPECIES
@@ -93,10 +94,10 @@ Initial solution 1.	Black Sea water
 
                                        pH  =   8.000    
                                        pe  =   4.000    
-      Specific Conductance (µS/cm,  25°C)  = 29777
+      Specific Conductance (µS/cm,  25°C)  = 29778
                           Density (g/cm³)  =   1.01091
                                Volume (L)  =   1.00789
-                        Viscosity (mPa s)  =   0.92658
+                        Viscosity (mPa s)  =   0.92655
                         Activity of water  =   0.990
                  Ionic strength (mol/kgw)  =   3.751e-01
                        Mass of water (kg)  =   1.000e+00
@@ -256,10 +257,10 @@ Polyhalite       -9.73   -23.47    -13.74    0.000e+00           0   0.000e+00
 
                                        pH  =   8.000      Charge balance
                                        pe  =   4.000      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  25°C)  = 29777
+      Specific Conductance (µS/cm,  25°C)  = 29778
                           Density (g/cm³)  =   1.01091
                                Volume (L)  =   1.00789
-                        Viscosity (mPa s)  =   0.92658
+                        Viscosity (mPa s)  =   0.92655
                         Activity of water  =   0.990
                  Ionic strength (mol/kgw)  =   3.751e-01
                        Mass of water (kg)  =   1.000e+00
@@ -415,10 +416,10 @@ Polyhalite       -7.26   -21.00    -13.74    0.000e+00           0   0.000e+00
 
                                        pH  =   7.848      Charge balance
                                        pe  =   4.000      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  25°C)  = 73063
+      Specific Conductance (µS/cm,  25°C)  = 73067
                           Density (g/cm³)  =   1.03527
                                Volume (L)  =   0.35767
-                        Viscosity (mPa s)  =   0.99372
+                        Viscosity (mPa s)  =   0.99366
                         Activity of water  =   0.972
                  Ionic strength (mol/kgw)  =   1.065e+00
                        Mass of water (kg)  =   3.514e-01
@@ -574,10 +575,10 @@ Polyhalite       -6.70   -20.44    -13.74    0.000e+00           0   0.000e+00
 
                                        pH  =   7.793      Charge balance
                                        pe  =   4.000      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  25°C)  = 88035
+      Specific Conductance (µS/cm,  25°C)  = 88040
                           Density (g/cm³)  =   1.04464
                                Volume (L)  =   0.28547
-                        Viscosity (mPa s)  =   1.02215
+                        Viscosity (mPa s)  =   1.02207
                         Activity of water  =   0.965
                  Ionic strength (mol/kgw)  =   1.340e+00
                        Mass of water (kg)  =   2.794e-01
@@ -733,10 +734,10 @@ Polyhalite       -5.93   -19.68    -13.74    0.000e+00           0   0.000e+00
 
                                        pH  =   7.710      Charge balance
                                        pe  =   4.000      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  25°C)  = 111017
+      Specific Conductance (µS/cm,  25°C)  = 111026
                           Density (g/cm³)  =   1.06016
                                Volume (L)  =   0.21331
-                        Viscosity (mPa s)  =   1.07296
+                        Viscosity (mPa s)  =   1.07286
                         Activity of water  =   0.952
                  Ionic strength (mol/kgw)  =   1.805e+00
                        Mass of water (kg)  =   2.073e-01
@@ -892,10 +893,10 @@ Polyhalite       -4.92   -18.67    -13.74    0.000e+00           0   0.000e+00
 
                                        pH  =   7.595      Charge balance
                                        pe  =   4.000      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  25°C)  = 149892
+      Specific Conductance (µS/cm,  25°C)  = 149908
                           Density (g/cm³)  =   1.09018
                                Volume (L)  =   0.14120
-                        Viscosity (mPa s)  =   1.18635
+                        Viscosity (mPa s)  =   1.18620
                         Activity of water  =   0.923
                  Ionic strength (mol/kgw)  =   2.742e+00
                        Mass of water (kg)  =   1.352e-01
@@ -1051,10 +1052,10 @@ Polyhalite       -4.70   -18.44    -13.74    0.000e+00           0   0.000e+00
 
                                        pH  =   7.573      Charge balance
                                        pe  =   4.000      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  25°C)  = 163822
+      Specific Conductance (µS/cm,  25°C)  = 163840
                           Density (g/cm³)  =   1.10237
                                Volume (L)  =   0.12317
-                        Viscosity (mPa s)  =   1.23905
+                        Viscosity (mPa s)  =   1.23888
                         Activity of water  =   0.909
                  Ionic strength (mol/kgw)  =   3.136e+00
                        Mass of water (kg)  =   1.172e-01
@@ -1210,10 +1211,10 @@ Polyhalite       -4.40   -18.15    -13.74    0.000e+00           0   0.000e+00
 
                                        pH  =   7.546      Charge balance
                                        pe  =   4.000      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  25°C)  = 180062
+      Specific Conductance (µS/cm,  25°C)  = 180084
                           Density (g/cm³)  =   1.11850
                                Volume (L)  =   0.10515
-                        Viscosity (mPa s)  =   1.31607
+                        Viscosity (mPa s)  =   1.31587
                         Activity of water  =   0.890
                  Ionic strength (mol/kgw)  =   3.673e+00
                        Mass of water (kg)  =   9.912e-02
@@ -1369,10 +1370,10 @@ Polyhalite       -4.00   -17.74    -13.74    0.000e+00           0   0.000e+00
 
                                        pH  =   7.508      Charge balance
                                        pe  =   4.000      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  25°C)  = 198454
+      Specific Conductance (µS/cm,  25°C)  = 198480
                           Density (g/cm³)  =   1.14090
                                Volume (L)  =   0.08716
-                        Viscosity (mPa s)  =   1.43886
+                        Viscosity (mPa s)  =   1.43861
                         Activity of water  =   0.861
                  Ionic strength (mol/kgw)  =   4.446e+00
                        Mass of water (kg)  =   8.107e-02
@@ -1528,10 +1529,10 @@ Polyhalite       -3.38   -17.12    -13.74    0.000e+00           0   0.000e+00
 
                                        pH  =   7.454      Charge balance
                                        pe  =   4.000      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  25°C)  = 217024
+      Specific Conductance (µS/cm,  25°C)  = 217055
                           Density (g/cm³)  =   1.17419
                                Volume (L)  =   0.06922
-                        Viscosity (mPa s)  =   1.66307
+                        Viscosity (mPa s)  =   1.66275
                         Activity of water  =   0.811
                  Ionic strength (mol/kgw)  =   5.663e+00
                        Mass of water (kg)  =   6.302e-02
@@ -1687,10 +1688,10 @@ Polyhalite       -2.55   -16.29    -13.74    0.000e+00           0   0.000e+00
 
                                        pH  =   7.359      Charge balance
                                        pe  =   4.000      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  25°C)  = 226248
+      Specific Conductance (µS/cm,  25°C)  = 226285
                           Density (g/cm³)  =   1.21418
                                Volume (L)  =   0.05088
-                        Viscosity (mPa s)  =   2.03087
+                        Viscosity (mPa s)  =   2.03044
                         Activity of water  =   0.739
                  Ionic strength (mol/kgw)  =   7.301e+00
                        Mass of water (kg)  =   4.504e-02
@@ -1846,10 +1847,10 @@ Polyhalite       -1.68   -15.43    -13.74    0.000e+00           0   0.000e+00
 
                                        pH  =   7.364      Charge balance
                                        pe  =   4.000      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  25°C)  = 214242
+      Specific Conductance (µS/cm,  25°C)  = 214294
                           Density (g/cm³)  =   1.21997
                                Volume (L)  =   0.03050
-                        Viscosity (mPa s)  =   2.19817
+                        Viscosity (mPa s)  =   2.19748
                         Activity of water  =   0.729
                  Ionic strength (mol/kgw)  =   7.901e+00
                        Mass of water (kg)  =   2.709e-02
@@ -2005,10 +2006,10 @@ Polyhalite       -1.34   -15.08    -13.74    0.000e+00           0   0.000e+00
 
                                        pH  =   7.367      Charge balance
                                        pe  =   4.000      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  25°C)  = 207916
+      Specific Conductance (µS/cm,  25°C)  = 207974
                           Density (g/cm³)  =   1.22336
                                Volume (L)  =   0.02541
-                        Viscosity (mPa s)  =   2.30055
+                        Viscosity (mPa s)  =   2.29973
                         Activity of water  =   0.724
                  Ionic strength (mol/kgw)  =   8.219e+00
                        Mass of water (kg)  =   2.260e-02
@@ -2164,10 +2165,10 @@ Polyhalite       -0.87   -14.62    -13.74    0.000e+00           0   0.000e+00
 
                                        pH  =   7.371      Charge balance
                                        pe  =   4.000      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  25°C)  = 197853
+      Specific Conductance (µS/cm,  25°C)  = 197917
                           Density (g/cm³)  =   1.22919
                                Volume (L)  =   0.02033
-                        Viscosity (mPa s)  =   2.48495
+                        Viscosity (mPa s)  =   2.48392
                         Activity of water  =   0.714
                  Ionic strength (mol/kgw)  =   8.723e+00
                        Mass of water (kg)  =   1.810e-02
@@ -2323,10 +2324,10 @@ Polyhalite       -0.42   -14.16    -13.74    0.000e+00           0   0.000e+00
 
                                        pH  =   7.375      Charge balance
                                        pe  =   4.000      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  25°C)  = 186206
+      Specific Conductance (µS/cm,  25°C)  = 186274
                           Density (g/cm³)  =   1.23656
                                Volume (L)  =   0.01675
-                        Viscosity (mPa s)  =   2.73450
+                        Viscosity (mPa s)  =   2.73323
                         Activity of water  =   0.702
                  Ionic strength (mol/kgw)  =   9.307e+00
                        Mass of water (kg)  =   1.493e-02
@@ -2482,10 +2483,10 @@ Polyhalite       -0.26   -14.00    -13.74    0.000e+00           0   0.000e+00
 
                                        pH  =   7.377      Charge balance
                                        pe  =   4.000      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  25°C)  = 181677
+      Specific Conductance (µS/cm,  25°C)  = 181746
                           Density (g/cm³)  =   1.23961
                                Volume (L)  =   0.01574
-                        Viscosity (mPa s)  =   2.84317
+                        Viscosity (mPa s)  =   2.84181
                         Activity of water  =   0.697
                  Ionic strength (mol/kgw)  =   9.534e+00
                        Mass of water (kg)  =   1.403e-02
@@ -2641,10 +2642,10 @@ Polyhalite       -0.08   -13.82    -13.74    0.000e+00           0   0.000e+00
 
                                        pH  =   7.379      Charge balance
                                        pe  =   4.000      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  25°C)  = 176353
+      Specific Conductance (µS/cm,  25°C)  = 176422
                           Density (g/cm³)  =   1.24332
                                Volume (L)  =   0.01472
-                        Viscosity (mPa s)  =   2.98015
+                        Viscosity (mPa s)  =   2.97868
                         Activity of water  =   0.691
                  Ionic strength (mol/kgw)  =   9.803e+00
                        Mass of water (kg)  =   1.313e-02
@@ -2800,10 +2801,10 @@ Polyhalite        0.00   -13.74    -13.74    0.000e+00   2.746e-04   2.746e-04
 
                                        pH  =   7.379      Charge balance
                                        pe  =   4.000      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  25°C)  = 170258
+      Specific Conductance (µS/cm,  25°C)  = 170327
                           Density (g/cm³)  =   1.24638
                                Volume (L)  =   0.01369
-                        Viscosity (mPa s)  =   3.12540
+                        Viscosity (mPa s)  =   3.12380
                         Activity of water  =   0.686
                  Ionic strength (mol/kgw)  =   1.005e+01
                        Mass of water (kg)  =   1.221e-02
@@ -2959,10 +2960,10 @@ Polyhalite        0.00   -13.74    -13.74    2.746e-04   7.008e-04   4.262e-04
 
                                        pH  =   7.378      Charge balance
                                        pe  =   4.000      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  25°C)  = 163252
+      Specific Conductance (µS/cm,  25°C)  = 163322
                           Density (g/cm³)  =   1.24930
                                Volume (L)  =   0.01264
-                        Viscosity (mPa s)  =   3.29229
+                        Viscosity (mPa s)  =   3.29053
                         Activity of water  =   0.680
                  Ionic strength (mol/kgw)  =   1.029e+01
                        Mass of water (kg)  =   1.130e-02
@@ -3118,10 +3119,10 @@ Polyhalite        0.00   -13.74    -13.74    7.008e-04   9.425e-04   2.417e-04
 
                                        pH  =   7.377      Charge balance
                                        pe  =   4.000      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  25°C)  = 158442
+      Specific Conductance (µS/cm,  25°C)  = 158512
                           Density (g/cm³)  =   1.25155
                                Volume (L)  =   0.01201
-                        Viscosity (mPa s)  =   3.41850
+                        Viscosity (mPa s)  =   3.41663
                         Activity of water  =   0.676
                  Ionic strength (mol/kgw)  =   1.047e+01
                        Mass of water (kg)  =   1.075e-02
@@ -3277,10 +3278,10 @@ Polyhalite        0.00   -13.74    -13.74    9.425e-04   1.172e-03   2.296e-04
 
                                        pH  =   7.376      Charge balance
                                        pe  =   4.000      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  25°C)  = 153077
+      Specific Conductance (µS/cm,  25°C)  = 153147
                           Density (g/cm³)  =   1.25429
                                Volume (L)  =   0.01139
-                        Viscosity (mPa s)  =   3.57162
+                        Viscosity (mPa s)  =   3.56962
                         Activity of water  =   0.672
                  Ionic strength (mol/kgw)  =   1.068e+01
                        Mass of water (kg)  =   1.020e-02
@@ -3436,10 +3437,10 @@ Polyhalite        0.00   -13.74    -13.74    1.172e-03   1.369e-03   1.969e-04
 
                                        pH  =   7.378      Charge balance
                                        pe  =   4.000      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  25°C)  = 147417
+      Specific Conductance (µS/cm,  25°C)  = 147486
                           Density (g/cm³)  =   1.25755
                                Volume (L)  =   0.01081
-                        Viscosity (mPa s)  =   3.74839
+                        Viscosity (mPa s)  =   3.74624
                         Activity of water  =   0.667
                  Ionic strength (mol/kgw)  =   1.091e+01
                        Mass of water (kg)  =   9.689e-03
@@ -3595,10 +3596,10 @@ Polyhalite        0.00   -13.74    -13.74    1.369e-03   1.563e-03   1.942e-04
 
                                        pH  =   7.386      Charge balance
                                        pe  =   4.000      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  25°C)  = 140319
+      Specific Conductance (µS/cm,  25°C)  = 140386
                           Density (g/cm³)  =   1.26219
                                Volume (L)  =   0.01020
-                        Viscosity (mPa s)  =   3.99402
+                        Viscosity (mPa s)  =   3.99168
                         Activity of water  =   0.660
                  Ionic strength (mol/kgw)  =   1.122e+01
                        Mass of water (kg)  =   9.142e-03
@@ -3754,10 +3755,10 @@ Polyhalite        0.00   -13.74    -13.74    1.563e-03   1.740e-03   1.768e-04
 
                                        pH  =   7.394      Charge balance
                                        pe  =   4.000      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  25°C)  = 132216
+      Specific Conductance (µS/cm,  25°C)  = 132282
                           Density (g/cm³)  =   1.26804
                                Volume (L)  =   0.00958
-                        Viscosity (mPa s)  =   4.31212
+                        Viscosity (mPa s)  =   4.30954
                         Activity of water  =   0.652
                  Ionic strength (mol/kgw)  =   1.158e+01
                        Mass of water (kg)  =   8.595e-03
diff --git a/ex18.out b/ex18.out
index 754b31a2..a049fc33 100644
--- a/ex18.out
+++ b/ex18.out
@@ -9,6 +9,7 @@ Reading data base.
 	SOLUTION_MASTER_SPECIES
 	SOLUTION_SPECIES
 	PHASES
+	GAS_BINARY_PARAMETERS
 	EXCHANGE_MASTER_SPECIES
 	EXCHANGE_SPECIES
 	SURFACE_MASTER_SPECIES
diff --git a/ex19.out b/ex19.out
index c2e5f346..50db0d4f 100644
--- a/ex19.out
+++ b/ex19.out
@@ -9,6 +9,7 @@ Reading data base.
 	SOLUTION_MASTER_SPECIES
 	SOLUTION_SPECIES
 	PHASES
+	GAS_BINARY_PARAMETERS
 	EXCHANGE_MASTER_SPECIES
 	EXCHANGE_SPECIES
 	SURFACE_MASTER_SPECIES
diff --git a/ex19b.out b/ex19b.out
index b006a676..9d4101bb 100644
--- a/ex19b.out
+++ b/ex19b.out
@@ -9,6 +9,7 @@ Reading data base.
 	SOLUTION_MASTER_SPECIES
 	SOLUTION_SPECIES
 	PHASES
+	GAS_BINARY_PARAMETERS
 	EXCHANGE_MASTER_SPECIES
 	EXCHANGE_SPECIES
 	SURFACE_MASTER_SPECIES
diff --git a/ex2.out b/ex2.out
index 5f7b0134..cd8e570f 100644
--- a/ex2.out
+++ b/ex2.out
@@ -9,6 +9,7 @@ Reading data base.
 	SOLUTION_MASTER_SPECIES
 	SOLUTION_SPECIES
 	PHASES
+	GAS_BINARY_PARAMETERS
 	EXCHANGE_MASTER_SPECIES
 	EXCHANGE_SPECIES
 	SURFACE_MASTER_SPECIES
diff --git a/ex21.out b/ex21.out
index 0f28b739..d0770472 100644
--- a/ex21.out
+++ b/ex21.out
@@ -9,6 +9,7 @@ Reading data base.
 	SOLUTION_MASTER_SPECIES
 	SOLUTION_SPECIES
 	PHASES
+	GAS_BINARY_PARAMETERS
 	EXCHANGE_MASTER_SPECIES
 	EXCHANGE_SPECIES
 	SURFACE_MASTER_SPECIES
diff --git a/ex22.out b/ex22.out
index 12ba92e7..c955f765 100644
--- a/ex22.out
+++ b/ex22.out
@@ -1,6 +1,6 @@
-   Input file: C:\GitPrograms\phreeqc3-1\examples\ex22
-  Output file: C:\GitPrograms\phreeqc3-1\examples\ex22.out
-Database file: C:\Program Files (x86)\USGS\Phreeqc Interactive 3.8.2-16969\database\phreeqc.dat
+   Input file: ../examples/ex22
+  Output file: ex22.out
+Database file: ../database/phreeqc.dat
 
 ------------------
 Reading data base.
@@ -9,6 +9,7 @@ Reading data base.
 	SOLUTION_MASTER_SPECIES
 	SOLUTION_SPECIES
 	PHASES
+	GAS_BINARY_PARAMETERS
 	EXCHANGE_MASTER_SPECIES
 	EXCHANGE_SPECIES
 	SURFACE_MASTER_SPECIES
@@ -73,15 +74,15 @@ Initial solution 1.
 
                                        pH  =   7.000    
                                        pe  =   4.000    
-      Specific Conductance (uS/cm,  25oC)  = 0
-                          Density (g/cm3)  =   0.99704
+      Specific Conductance (µS/cm,  25°C)  = 0
+                          Density (g/cm³)  =   0.99704
                                Volume (L)  =   1.00297
                         Viscosity (mPa s)  =   0.89002
                         Activity of water  =   1.000
                  Ionic strength (mol/kgw)  =   1.007e-07
                        Mass of water (kg)  =   1.000e+00
                  Total alkalinity (eq/kg)  =   1.217e-09
-                         Temperature (oC)  =  25.00
+                         Temperature (°C)  =  25.00
                   Electrical balance (eq)  =  -1.217e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.60
                                Iterations  =   0
@@ -91,7 +92,7 @@ Initial solution 1.
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
    OH-             1.013e-07   1.012e-07    -6.995    -6.995    -0.000     -4.14
    H+              1.001e-07   1.000e-07    -7.000    -7.000    -0.000      0.00
@@ -162,15 +163,15 @@ H2O(g)            -1.50   3.143e-02  1.000   0.000e+00   1.285e-03   1.285e-03
 
                                        pH  =   7.000      Charge balance
                                        pe  =  11.047      Adjusted to redox equilibrium
-      Specific Conductance (uS/cm,  25oC)  = 0
-                          Density (g/cm3)  =   0.99700
+      Specific Conductance (µS/cm,  25°C)  = 0
+                          Density (g/cm³)  =   0.99700
                                Volume (L)  =   1.00299
                         Viscosity (mPa s)  =   0.89004
                         Activity of water  =   1.000
                  Ionic strength (mol/kgw)  =   1.006e-07
                        Mass of water (kg)  =   1.000e+00
                  Total alkalinity (eq/kg)  =   1.217e-09
-                         Temperature (oC)  =  25.00
+                         Temperature (°C)  =  25.00
                            Pressure (atm)  =  0.03
                   Electrical balance (eq)  =  -1.217e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.60
@@ -181,7 +182,7 @@ H2O(g)            -1.50   3.143e-02  1.000   0.000e+00   1.285e-03   1.285e-03
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
    OH-             1.013e-07   1.012e-07    -6.995    -6.995    -0.000     -4.14
    H+              1.000e-07   1.000e-07    -7.000    -7.000    -0.000      0.00
@@ -245,17 +246,17 @@ H2O(g)            -1.45   3.586e-02  0.878   1.285e-03   1.587e-03   3.014e-04
 ----------------------------Description of solution----------------------------
 
                                        pH  =   3.368      Charge balance
-                                       pe  =  14.674      Adjusted to redox equilibrium
-      Specific Conductance (uS/cm,  25oC)  = 165
-                          Density (g/cm3)  =   1.00156
+                                       pe  =  14.672      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm,  25°C)  = 164
+                          Density (g/cm³)  =   1.00156
                                Volume (L)  =   1.01670
-                        Viscosity (mPa s)  =   0.89006
+                        Viscosity (mPa s)  =   0.91920
                         Activity of water  =   0.993
                  Ionic strength (mol/kgw)  =   4.384e-04
                        Mass of water (kg)  =   1.000e+00
                  Total alkalinity (eq/kg)  =   1.216e-09
                        Total CO2 (mol/kg)  =   4.161e-01
-                         Temperature (oC)  =  25.00
+                         Temperature (°C)  =  25.00
                            Pressure (atm)  = 13.23
                   Electrical balance (eq)  =  -1.216e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
@@ -266,28 +267,28 @@ H2O(g)            -1.45   3.586e-02  0.878   1.285e-03   1.587e-03   3.014e-04
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
    H+              4.384e-04   4.284e-04    -3.358    -3.368    -0.010      0.00
    OH-             2.430e-11   2.372e-11   -10.614   -10.625    -0.010     -4.07
    H2O             5.551e+01   9.930e-01     1.744    -0.003     0.000     18.06
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -120.337  -120.337     0.000     35.47
+   CH4             0.000e+00   0.000e+00  -120.321  -120.321     0.000     35.47
 C(4)          4.161e-01
    CO2             4.095e-01   4.096e-01    -0.388    -0.388     0.000     34.43
    (CO2)2          3.079e-03   3.079e-03    -2.512    -2.512     0.000     68.85
    HCO3-           4.384e-04   4.282e-04    -3.358    -3.368    -0.010     24.61
    CO3-2           5.227e-11   4.754e-11   -10.282   -10.323    -0.041     -3.86
-H(0)          1.149e-39
-   H2              5.745e-40   5.746e-40   -39.241   -39.241     0.000     28.60
-O(0)          2.426e-14
-   O2              1.213e-14   1.213e-14   -13.916   -13.916     0.000     30.38
+H(0)          1.160e-39
+   H2              5.798e-40   5.798e-40   -39.237   -39.237     0.000     28.60
+O(0)          2.383e-14
+   O2              1.191e-14   1.192e-14   -13.924   -13.924     0.000     30.38
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,  13 atm)
 
-  CH4(g)         -117.53   -120.34   -2.81  CH4
+  CH4(g)         -117.51   -120.32   -2.81  CH4
   CO2(g)            1.09     -0.39   -1.48  CO2	 Pressure  13.2 atm, phi 0.928
   H2(g)           -36.13    -39.24   -3.11  H2
   H2O(g)           -1.50     -0.00    1.50  H2O	 Pressure   0.0 atm, phi 0.878
@@ -339,17 +340,17 @@ H2O(g)            -1.38   4.125e-02  0.766   1.587e-03   1.998e-03   4.108e-04
 ----------------------------Description of solution----------------------------
 
                                        pH  =   3.241      Charge balance
-                                       pe  =  14.795      Adjusted to redox equilibrium
-      Specific Conductance (uS/cm,  25oC)  = 218
-                          Density (g/cm3)  =   1.00523
+                                       pe  =  14.793      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm,  25°C)  = 216
+                          Density (g/cm³)  =   1.00523
                                Volume (L)  =   1.02762
-                        Viscosity (mPa s)  =   0.88995
+                        Viscosity (mPa s)  =   0.94202
                         Activity of water  =   0.987
                  Ionic strength (mol/kgw)  =   5.901e-04
                        Mass of water (kg)  =   1.000e+00
                  Total alkalinity (eq/kg)  =   1.216e-09
                        Total CO2 (mol/kg)  =   7.506e-01
-                         Temperature (oC)  =  25.00
+                         Temperature (°C)  =  25.00
                            Pressure (atm)  = 25.84
                   Electrical balance (eq)  =  -1.216e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
@@ -360,32 +361,32 @@ H2O(g)            -1.38   4.125e-02  0.766   1.587e-03   1.998e-03   4.108e-04
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
    H+              5.901e-04   5.746e-04    -3.229    -3.241    -0.012      0.00
    OH-             1.829e-11   1.779e-11   -10.738   -10.750    -0.012     -4.02
    H2O             5.551e+01   9.874e-01     1.744    -0.006     0.000     18.05
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -120.036  -120.036     0.000     35.49
+   CH4             0.000e+00   0.000e+00  -120.022  -120.022     0.000     35.49
 C(4)          7.506e-01
    CO2             7.304e-01   7.304e-01    -0.136    -0.136     0.000     34.42
    (CO2)2          9.792e-03   9.794e-03    -2.009    -2.009     0.000     68.84
    HCO3-           5.901e-04   5.742e-04    -3.229    -3.241    -0.012     24.66
    CO3-2           5.380e-11   4.823e-11   -10.269   -10.317    -0.047     -3.73
-H(0)          1.167e-39
-   H2              5.836e-40   5.837e-40   -39.234   -39.234     0.000     28.59
-O(0)          2.264e-14
-   O2              1.132e-14   1.132e-14   -13.946   -13.946     0.000     30.36
+H(0)          1.177e-39
+   H2              5.884e-40   5.885e-40   -39.230   -39.230     0.000     28.59
+O(0)          2.227e-14
+   O2              1.114e-14   1.114e-14   -13.953   -13.953     0.000     30.36
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,  26 atm)
 
-  CH4(g)         -117.22   -120.04   -2.82  CH4
+  CH4(g)         -117.20   -120.02   -2.82  CH4
   CO2(g)            1.35     -0.14   -1.48  CO2	 Pressure  25.8 atm, phi 0.862
   H2(g)           -36.12    -39.23   -3.11  H2
   H2O(g)           -1.50     -0.01    1.49  H2O	 Pressure   0.0 atm, phi 0.766
-  O2(g)           -11.04    -13.95   -2.91  O2
+  O2(g)           -11.05    -13.95   -2.91  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -433,17 +434,17 @@ H2O(g)            -1.32   4.764e-02  0.666   1.998e-03   2.555e-03   5.569e-04
 ----------------------------Description of solution----------------------------
 
                                        pH  =   3.178      Charge balance
-                                       pe  =  14.834      Adjusted to redox equilibrium
-      Specific Conductance (uS/cm,  25oC)  = 248
-                          Density (g/cm3)  =   1.00802
+                                       pe  =  14.865      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm,  25°C)  = 245
+                          Density (g/cm³)  =   1.00802
                                Volume (L)  =   1.03574
-                        Viscosity (mPa s)  =   0.88983
+                        Viscosity (mPa s)  =   0.95902
                         Activity of water  =   0.983
                  Ionic strength (mol/kgw)  =   6.833e-04
                        Mass of water (kg)  =   9.999e-01
                  Total alkalinity (eq/kg)  =   1.216e-09
                        Total CO2 (mol/kg)  =   1.002e+00
-                         Temperature (oC)  =  25.00
+                         Temperature (°C)  =  25.00
                            Pressure (atm)  = 37.31
                   Electrical balance (eq)  =  -1.216e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
@@ -454,32 +455,32 @@ H2O(g)            -1.32   4.764e-02  0.666   1.998e-03   2.555e-03   5.569e-04
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
    H+              6.833e-04   6.641e-04    -3.165    -3.178    -0.012      0.00
    OH-             1.595e-11   1.548e-11   -10.797   -10.810    -0.013     -3.98
    H2O             5.551e+01   9.832e-01     1.744    -0.007     0.000     18.04
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -119.730  -119.730     0.000     35.51
+   CH4             0.000e+00   0.000e+00  -119.972  -119.972     0.000     35.51
 C(4)          1.002e+00
    CO2             9.669e-01   9.670e-01    -0.015    -0.015     0.000     34.42
    (CO2)2          1.716e-02   1.717e-02    -1.765    -1.765     0.000     68.83
    HCO3-           6.833e-04   6.636e-04    -3.165    -3.178    -0.013     24.70
    CO3-2           5.494e-11   4.887e-11   -10.260   -10.311    -0.051     -3.61
-H(0)          1.283e-39
-   H2              6.416e-40   6.418e-40   -39.193   -39.193     0.000     28.59
-O(0)          1.813e-14
-   O2              9.065e-15   9.066e-15   -14.043   -14.043     0.000     30.35
+H(0)          1.117e-39
+   H2              5.584e-40   5.585e-40   -39.253   -39.253     0.000     28.59
+O(0)          2.393e-14
+   O2              1.197e-14   1.197e-14   -13.922   -13.922     0.000     30.35
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,  37 atm)
 
-  CH4(g)         -116.91   -119.73   -2.82  CH4
+  CH4(g)         -117.15   -119.97   -2.82  CH4
   CO2(g)            1.48     -0.01   -1.49  CO2	 Pressure  37.3 atm, phi 0.803
-  H2(g)           -36.07    -39.19   -3.12  H2
+  H2(g)           -36.13    -39.25   -3.12  H2
   H2O(g)           -1.50     -0.01    1.49  H2O	 Pressure   0.0 atm, phi 0.666
-  O2(g)           -11.13    -14.04   -2.91  O2
+  O2(g)           -11.01    -13.92   -2.91  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -527,17 +528,17 @@ H2O(g)            -1.26   5.498e-02  0.580   2.555e-03   3.300e-03   7.455e-04
 ----------------------------Description of solution----------------------------
 
                                        pH  =   3.142      Charge balance
-                                       pe  =  14.904      Adjusted to redox equilibrium
-      Specific Conductance (uS/cm,  25oC)  = 267
-                          Density (g/cm3)  =   1.01002
+                                       pe  =  14.877      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm,  25°C)  = 263
+                          Density (g/cm³)  =   1.01002
                                Volume (L)  =   1.04130
-                        Viscosity (mPa s)  =   0.88973
+                        Viscosity (mPa s)  =   0.97075
                         Activity of water  =   0.980
                  Ionic strength (mol/kgw)  =   7.422e-04
                        Mass of water (kg)  =   9.999e-01
                  Total alkalinity (eq/kg)  =   1.216e-09
                        Total CO2 (mol/kg)  =   1.177e+00
-                         Temperature (oC)  =  25.00
+                         Temperature (°C)  =  25.00
                            Pressure (atm)  = 47.10
                   Electrical balance (eq)  =  -1.216e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
@@ -548,32 +549,32 @@ H2O(g)            -1.26   5.498e-02  0.580   2.555e-03   3.300e-03   7.455e-04
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
    H+              7.422e-04   7.206e-04    -3.129    -3.142    -0.013      0.00
    OH-             1.480e-11   1.435e-11   -10.830   -10.843    -0.013     -3.94
    H2O             5.551e+01   9.804e-01     1.744    -0.009     0.000     18.03
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -119.941  -119.941     0.000     35.52
+   CH4             0.000e+00   0.000e+00  -119.727  -119.727     0.000     35.52
 C(4)          1.177e+00
    CO2             1.129e+00   1.129e+00     0.053     0.053     0.000     34.41
    (CO2)2          2.341e-02   2.341e-02    -1.631    -1.631     0.000     68.82
    HCO3-           7.422e-04   7.200e-04    -3.129    -3.143    -0.013     24.73
    CO3-2           5.582e-11   4.942e-11   -10.253   -10.306    -0.053     -3.52
-H(0)          1.083e-39
-   H2              5.416e-40   5.417e-40   -39.266   -39.266     0.000     28.58
-O(0)          2.478e-14
-   O2              1.239e-14   1.239e-14   -13.907   -13.907     0.000     30.33
+H(0)          1.226e-39
+   H2              6.128e-40   6.130e-40   -39.213   -39.213     0.000     28.58
+O(0)          1.936e-14
+   O2              9.678e-15   9.679e-15   -14.014   -14.014     0.000     30.33
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,  47 atm)
 
-  CH4(g)         -117.11   -119.94   -2.83  CH4
+  CH4(g)         -116.90   -119.73   -2.83  CH4
   CO2(g)            1.55      0.05   -1.50  CO2	 Pressure  47.0 atm, phi 0.753
-  H2(g)           -36.14    -39.27   -3.12  H2
+  H2(g)           -36.09    -39.21   -3.12  H2
   H2O(g)           -1.50     -0.01    1.49  H2O	 Pressure   0.1 atm, phi 0.580
-  O2(g)           -10.99    -13.91   -2.92  O2
+  O2(g)           -11.10    -14.01   -2.92  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -621,17 +622,17 @@ H2O(g)            -1.20   6.307e-02  0.507   3.300e-03   4.278e-03   9.775e-04
 ----------------------------Description of solution----------------------------
 
                                        pH  =   3.122      Charge balance
-                                       pe  =  14.847      Adjusted to redox equilibrium
-      Specific Conductance (uS/cm,  25oC)  = 278
-                          Density (g/cm3)  =   1.01134
+                                       pe  =  14.890      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm,  25°C)  = 273
+                          Density (g/cm³)  =   1.01134
                                Volume (L)  =   1.04476
-                        Viscosity (mPa s)  =   0.88965
+                        Viscosity (mPa s)  =   0.97819
                         Activity of water  =   0.979
                  Ionic strength (mol/kgw)  =   7.783e-04
                        Mass of water (kg)  =   9.999e-01
                  Total alkalinity (eq/kg)  =   1.216e-09
                        Total CO2 (mol/kg)  =   1.288e+00
-                         Temperature (oC)  =  25.00
+                         Temperature (°C)  =  25.00
                            Pressure (atm)  = 54.79
                   Electrical balance (eq)  =  -1.216e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
@@ -642,32 +643,32 @@ H2O(g)            -1.20   6.307e-02  0.507   3.300e-03   4.278e-03   9.775e-04
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
    H+              7.783e-04   7.552e-04    -3.109    -3.122    -0.013      0.00
    OH-             1.421e-11   1.376e-11   -10.848   -10.861    -0.014     -3.91
    H2O             5.551e+01   9.786e-01     1.744    -0.009     0.000     18.03
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -119.289  -119.289     0.000     35.53
+   CH4             0.000e+00   0.000e+00  -119.630  -119.630     0.000     35.53
 C(4)          1.288e+00
    CO2             1.232e+00   1.232e+00     0.090     0.091     0.000     34.41
    (CO2)2          2.784e-02   2.785e-02    -1.555    -1.555     0.000     68.82
    HCO3-           7.783e-04   7.545e-04    -3.109    -3.122    -0.014     24.76
    CO3-2           5.646e-11   4.985e-11   -10.248   -10.302    -0.054     -3.44
-H(0)          1.533e-39
-   H2              7.663e-40   7.664e-40   -39.116   -39.116     0.000     28.58
-O(0)          1.214e-14
-   O2              6.068e-15   6.069e-15   -14.217   -14.217     0.000     30.32
+H(0)          1.260e-39
+   H2              6.298e-40   6.299e-40   -39.201   -39.201     0.000     28.58
+O(0)          1.797e-14
+   O2              8.983e-15   8.984e-15   -14.047   -14.047     0.000     30.32
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,  55 atm)
 
-  CH4(g)         -116.45   -119.29   -2.84  CH4
+  CH4(g)         -116.79   -119.63   -2.84  CH4
   CO2(g)            1.59      0.09   -1.50  CO2	 Pressure  54.7 atm, phi 0.713
-  H2(g)           -35.99    -39.12   -3.13  H2
+  H2(g)           -36.07    -39.20   -3.13  H2
   H2O(g)           -1.50     -0.01    1.49  H2O	 Pressure   0.1 atm, phi 0.507
-  O2(g)           -11.30    -14.22   -2.92  O2
+  O2(g)           -11.13    -14.05   -2.92  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -715,17 +716,17 @@ H2O(g)            -1.15   7.157e-02  0.448   4.278e-03   5.528e-03   1.251e-03
 ----------------------------Description of solution----------------------------
 
                                        pH  =   3.111      Charge balance
-                                       pe  =  14.888      Adjusted to redox equilibrium
-      Specific Conductance (uS/cm,  25oC)  = 284
-                          Density (g/cm3)  =   1.01215
+                                       pe  =  14.943      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm,  25°C)  = 279
+                          Density (g/cm³)  =   1.01215
                                Volume (L)  =   1.04668
-                        Viscosity (mPa s)  =   0.88959
+                        Viscosity (mPa s)  =   0.98243
                         Activity of water  =   0.978
                  Ionic strength (mol/kgw)  =   7.989e-04
                        Mass of water (kg)  =   9.999e-01
                  Total alkalinity (eq/kg)  =   1.216e-09
                        Total CO2 (mol/kg)  =   1.352e+00
-                         Temperature (oC)  =  25.00
+                         Temperature (°C)  =  25.00
                            Pressure (atm)  = 60.25
                   Electrical balance (eq)  =  -1.216e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
@@ -736,32 +737,32 @@ H2O(g)            -1.15   7.157e-02  0.448   4.278e-03   5.528e-03   1.251e-03
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
    H+              7.989e-04   7.748e-04    -3.098    -3.111    -0.013      0.00
    OH-             1.390e-11   1.347e-11   -10.857   -10.871    -0.014     -3.89
    H2O             5.551e+01   9.775e-01     1.744    -0.010     0.000     18.02
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -119.509  -119.509     0.000     35.54
+   CH4             0.000e+00   0.000e+00  -119.948  -119.948     0.000     35.54
 C(4)          1.352e+00
    CO2             1.290e+00   1.290e+00     0.111     0.111     0.000     34.40
    (CO2)2          3.055e-02   3.055e-02    -1.515    -1.515     0.000     68.81
    HCO3-           7.989e-04   7.741e-04    -3.098    -3.111    -0.014     24.77
    CO3-2           5.690e-11   5.016e-11   -10.245   -10.300    -0.055     -3.39
-H(0)          1.328e-39
-   H2              6.640e-40   6.641e-40   -39.178   -39.178     0.000     28.58
-O(0)          1.595e-14
-   O2              7.973e-15   7.975e-15   -14.098   -14.098     0.000     30.31
+H(0)          1.032e-39
+   H2              5.158e-40   5.159e-40   -39.288   -39.287     0.000     28.58
+O(0)          2.643e-14
+   O2              1.321e-14   1.322e-14   -13.879   -13.879     0.000     30.31
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,  60 atm)
 
-  CH4(g)         -116.67   -119.51   -2.84  CH4
+  CH4(g)         -117.11   -119.95   -2.84  CH4
   CO2(g)            1.62      0.11   -1.50  CO2	 Pressure  60.2 atm, phi 0.685
-  H2(g)           -36.05    -39.18   -3.13  H2
+  H2(g)           -36.16    -39.29   -3.13  H2
   H2O(g)           -1.49     -0.01    1.48  H2O	 Pressure   0.1 atm, phi 0.448
-  O2(g)           -11.17    -14.10   -2.92  O2
+  O2(g)           -10.95    -13.88   -2.92  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -809,17 +810,17 @@ H2O(g)            -1.10   8.014e-02  0.401   5.528e-03   7.089e-03   1.561e-03
 ----------------------------Description of solution----------------------------
 
                                        pH  =   3.105      Charge balance
-                                       pe  =  14.924      Adjusted to redox equilibrium
-      Specific Conductance (uS/cm,  25oC)  = 287
-                          Density (g/cm3)  =   1.01257
+                                       pe  =  14.977      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm,  25°C)  = 282
+                          Density (g/cm³)  =   1.01257
                                Volume (L)  =   1.04759
-                        Viscosity (mPa s)  =   0.88955
+                        Viscosity (mPa s)  =   0.98452
                         Activity of water  =   0.977
                  Ionic strength (mol/kgw)  =   8.092e-04
                        Mass of water (kg)  =   9.999e-01
                  Total alkalinity (eq/kg)  =   1.216e-09
                        Total CO2 (mol/kg)  =   1.384e+00
-                         Temperature (oC)  =  25.00
+                         Temperature (°C)  =  25.00
                            Pressure (atm)  = 63.57
                   Electrical balance (eq)  =  -1.216e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
@@ -830,32 +831,32 @@ H2O(g)            -1.10   8.014e-02  0.401   5.528e-03   7.089e-03   1.561e-03
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
    H+              8.092e-04   7.847e-04    -3.092    -3.105    -0.013      0.00
    OH-             1.376e-11   1.333e-11   -10.861   -10.875    -0.014     -3.88
    H2O             5.551e+01   9.770e-01     1.744    -0.010     0.000     18.02
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -119.743  -119.742     0.000     35.54
+   CH4             0.000e+00   0.000e+00  -120.171  -120.171     0.000     35.54
 C(4)          1.384e+00
    CO2             1.319e+00   1.319e+00     0.120     0.120     0.000     34.40
    (CO2)2          3.193e-02   3.194e-02    -1.496    -1.496     0.000     68.81
    HCO3-           8.092e-04   7.839e-04    -3.092    -3.106    -0.014     24.78
    CO3-2           5.716e-11   5.035e-11   -10.243   -10.298    -0.055     -3.36
-H(0)          1.151e-39
-   H2              5.757e-40   5.758e-40   -39.240   -39.240     0.000     28.58
-O(0)          2.104e-14
-   O2              1.052e-14   1.052e-14   -13.978   -13.978     0.000     30.31
+H(0)          8.998e-40
+   H2              4.499e-40   4.500e-40   -39.347   -39.347     0.000     28.58
+O(0)          3.445e-14
+   O2              1.723e-14   1.723e-14   -13.764   -13.764     0.000     30.31
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,  64 atm)
 
-  CH4(g)         -116.90   -119.74   -2.84  CH4
+  CH4(g)         -117.33   -120.17   -2.84  CH4
   CO2(g)            1.63      0.12   -1.51  CO2	 Pressure  63.5 atm, phi 0.667
-  H2(g)           -36.11    -39.24   -3.13  H2
+  H2(g)           -36.21    -39.35   -3.13  H2
   H2O(g)           -1.49     -0.01    1.48  H2O	 Pressure   0.1 atm, phi 0.401
-  O2(g)           -11.05    -13.98   -2.93  O2
+  O2(g)           -10.84    -13.76   -2.93  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -903,17 +904,17 @@ H2O(g)            -1.05   8.845e-02  0.364   7.089e-03   8.995e-03   1.905e-03
 ----------------------------Description of solution----------------------------
 
                                        pH  =   3.103      Charge balance
-                                       pe  =  14.798      Adjusted to redox equilibrium
-      Specific Conductance (uS/cm,  25oC)  = 289
-                          Density (g/cm3)  =   1.01273
+                                       pe  =  14.980      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm,  25°C)  = 283
+                          Density (g/cm³)  =   1.01273
                                Volume (L)  =   1.04788
-                        Viscosity (mPa s)  =   0.88954
+                        Viscosity (mPa s)  =   0.98529
                         Activity of water  =   0.977
                  Ionic strength (mol/kgw)  =   8.131e-04
                        Mass of water (kg)  =   9.998e-01
                  Total alkalinity (eq/kg)  =   1.216e-09
                        Total CO2 (mol/kg)  =   1.395e+00
-                         Temperature (oC)  =  25.00
+                         Temperature (°C)  =  25.00
                            Pressure (atm)  = 65.04
                   Electrical balance (eq)  =  -1.216e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
@@ -924,32 +925,32 @@ H2O(g)            -1.05   8.845e-02  0.364   7.089e-03   8.995e-03   1.905e-03
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
    H+              8.131e-04   7.884e-04    -3.090    -3.103    -0.013      0.00
    OH-             1.372e-11   1.328e-11   -10.863   -10.877    -0.014     -3.87
    H2O             5.551e+01   9.768e-01     1.744    -0.010     0.000     18.02
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -118.718  -118.718     0.000     35.54
+   CH4             0.000e+00   0.000e+00  -120.173  -120.173     0.000     35.54
 C(4)          1.395e+00
    CO2             1.329e+00   1.330e+00     0.124     0.124     0.000     34.40
    (CO2)2          3.244e-02   3.245e-02    -1.489    -1.489     0.000     68.81
    HCO3-           8.131e-04   7.876e-04    -3.090    -3.104    -0.014     24.79
    CO3-2           5.727e-11   5.043e-11   -10.242   -10.297    -0.055     -3.35
-H(0)          2.069e-39
-   H2              1.035e-39   1.035e-39   -38.985   -38.985     0.000     28.58
-O(0)          6.492e-15
-   O2              3.246e-15   3.246e-15   -14.489   -14.489     0.000     30.31
+H(0)          8.956e-40
+   H2              4.478e-40   4.479e-40   -39.349   -39.349     0.000     28.58
+O(0)          3.466e-14
+   O2              1.733e-14   1.733e-14   -13.761   -13.761     0.000     30.31
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,  65 atm)
 
-  CH4(g)         -115.88   -118.72   -2.84  CH4
+  CH4(g)         -117.33   -120.17   -2.84  CH4
   CO2(g)            1.63      0.12   -1.51  CO2	 Pressure  65.0 atm, phi 0.658
-  H2(g)           -35.85    -38.99   -3.13  H2
+  H2(g)           -36.22    -39.35   -3.13  H2
   H2O(g)           -1.49     -0.01    1.48  H2O	 Pressure   0.1 atm, phi 0.364
-  O2(g)           -11.56    -14.49   -2.93  O2
+  O2(g)           -10.83    -13.76   -2.93  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -997,53 +998,53 @@ H2O(g)            -1.02   9.646e-02  0.334   8.995e-03   1.127e-02   2.272e-03
 ----------------------------Description of solution----------------------------
 
                                        pH  =   3.103      Charge balance
-                                       pe  =   2.388      Adjusted to redox equilibrium
-      Specific Conductance (uS/cm,  25oC)  = 289
-                          Density (g/cm3)  =   1.01275
+                                       pe  =  14.928      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm,  25°C)  = 283
+                          Density (g/cm³)  =   1.01275
                                Volume (L)  =   1.04787
-                        Viscosity (mPa s)  =   0.88954
+                        Viscosity (mPa s)  =   0.98535
                         Activity of water  =   0.977
                  Ionic strength (mol/kgw)  =   8.134e-04
                        Mass of water (kg)  =   9.998e-01
                  Total alkalinity (eq/kg)  =   1.216e-09
                        Total CO2 (mol/kg)  =   1.396e+00
-                         Temperature (oC)  =  25.00
+                         Temperature (°C)  =  25.00
                            Pressure (atm)  = 65.20
                   Electrical balance (eq)  =  -1.216e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  64
+                               Iterations  =  44
                                   Total H  = 1.109899e+02
                                   Total O  = 5.828669e+01
 
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
    H+              8.134e-04   7.888e-04    -3.090    -3.103    -0.013      0.00
    OH-             1.371e-11   1.328e-11   -10.863   -10.877    -0.014     -3.87
    H2O             5.551e+01   9.768e-01     1.744    -0.010     0.000     18.02
-C(-4)         3.632e-20
-   CH4             3.632e-20   3.632e-20   -19.440   -19.440     0.000     35.54
+C(-4)         0.000e+00
+   CH4             0.000e+00   0.000e+00  -119.759  -119.759     0.000     35.54
 C(4)          1.396e+00
    CO2             1.330e+00   1.331e+00     0.124     0.124     0.000     34.40
    (CO2)2          3.249e-02   3.250e-02    -1.488    -1.488     0.000     68.81
    HCO3-           8.134e-04   7.880e-04    -3.090    -3.103    -0.014     24.79
    CO3-2           5.728e-11   5.044e-11   -10.242   -10.297    -0.055     -3.34
-H(0)          1.366e-14
-   H2              6.828e-15   6.830e-15   -14.166   -14.166     0.000     28.58
-O(0)          0.000e+00
-   O2              0.000e+00   0.000e+00   -64.128   -64.128     0.000     30.31
+H(0)          1.136e-39
+   H2              5.681e-40   5.682e-40   -39.246   -39.245     0.000     28.58
+O(0)          2.152e-14
+   O2              1.076e-14   1.076e-14   -13.968   -13.968     0.000     30.31
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,  65 atm)
 
-  CH4(g)          -16.60    -19.44   -2.84  CH4
+  CH4(g)         -116.92   -119.76   -2.84  CH4
   CO2(g)            1.63      0.12   -1.51  CO2	 Pressure  65.1 atm, phi 0.657
-  H2(g)           -11.03    -14.17   -3.13  H2
+  H2(g)           -36.11    -39.25   -3.13  H2
   H2O(g)           -1.49     -0.01    1.48  H2O	 Pressure   0.1 atm, phi 0.334
-  O2(g)           -61.20    -64.13   -2.93  O2
+  O2(g)           -11.04    -13.97   -2.93  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -1091,17 +1092,17 @@ H2O(g)            -0.98   1.051e-01  0.306   1.127e-02   1.389e-02   2.628e-03
 ----------------------------Description of solution----------------------------
 
                                        pH  =   3.103      Charge balance
-                                       pe  =   2.213      Adjusted to redox equilibrium
-      Specific Conductance (uS/cm,  25oC)  = 289
-                          Density (g/cm3)  =   1.01275
+                                       pe  =  14.901      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm,  25°C)  = 283
+                          Density (g/cm³)  =   1.01275
                                Volume (L)  =   1.04780
-                        Viscosity (mPa s)  =   0.88954
+                        Viscosity (mPa s)  =   0.98532
                         Activity of water  =   0.977
                  Ionic strength (mol/kgw)  =   8.133e-04
                        Mass of water (kg)  =   9.997e-01
                  Total alkalinity (eq/kg)  =   1.216e-09
                        Total CO2 (mol/kg)  =   1.396e+00
-                         Temperature (oC)  =  25.00
+                         Temperature (°C)  =  25.00
                            Pressure (atm)  = 65.19
                   Electrical balance (eq)  =  -1.216e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
@@ -1112,32 +1113,32 @@ H2O(g)            -0.98   1.051e-01  0.306   1.127e-02   1.389e-02   2.628e-03
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
    H+              8.133e-04   7.886e-04    -3.090    -3.103    -0.013      0.00
    OH-             1.371e-11   1.328e-11   -10.863   -10.877    -0.014     -3.87
    H2O             5.551e+01   9.768e-01     1.744    -0.010     0.000     18.02
-C(-4)         9.177e-19
-   CH4             9.177e-19   9.179e-19   -18.037   -18.037     0.000     35.54
+C(-4)         0.000e+00
+   CH4             0.000e+00   0.000e+00  -119.538  -119.538     0.000     35.54
 C(4)          1.396e+00
    CO2             1.330e+00   1.330e+00     0.124     0.124     0.000     34.40
    (CO2)2          3.246e-02   3.247e-02    -1.489    -1.489     0.000     68.81
    HCO3-           8.133e-04   7.878e-04    -3.090    -3.104    -0.014     24.79
    CO3-2           5.728e-11   5.044e-11   -10.242   -10.297    -0.055     -3.34
-H(0)          3.062e-14
-   H2              1.531e-14   1.531e-14   -13.815   -13.815     0.000     28.58
-O(0)          0.000e+00
-   O2              0.000e+00   0.000e+00   -64.829   -64.829     0.000     30.31
+H(0)          1.291e-39
+   H2              6.453e-40   6.454e-40   -39.190   -39.190     0.000     28.58
+O(0)          1.668e-14
+   O2              8.341e-15   8.343e-15   -14.079   -14.079     0.000     30.31
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,  65 atm)
 
-  CH4(g)          -15.19    -18.04   -2.84  CH4
+  CH4(g)         -116.70   -119.54   -2.84  CH4
   CO2(g)            1.63      0.12   -1.51  CO2	 Pressure  65.1 atm, phi 0.657
-  H2(g)           -10.68    -13.81   -3.13  H2
+  H2(g)           -36.06    -39.19   -3.13  H2
   H2O(g)           -1.49     -0.01    1.48  H2O	 Pressure   0.1 atm, phi 0.306
-  O2(g)           -61.90    -64.83   -2.93  O2
+  O2(g)           -11.15    -14.08   -2.93  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -1185,53 +1186,53 @@ H2O(g)            -0.94   1.145e-01  0.281   1.389e-02   1.691e-02   3.018e-03
 ----------------------------Description of solution----------------------------
 
                                        pH  =   3.103      Charge balance
-                                       pe  =   2.090      Adjusted to redox equilibrium
-      Specific Conductance (uS/cm,  25oC)  = 289
-                          Density (g/cm3)  =   1.01273
+                                       pe  =  14.638      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm,  25°C)  = 283
+                          Density (g/cm³)  =   1.01273
                                Volume (L)  =   1.04770
-                        Viscosity (mPa s)  =   0.88954
+                        Viscosity (mPa s)  =   0.98522
                         Activity of water  =   0.977
                  Ionic strength (mol/kgw)  =   8.129e-04
                        Mass of water (kg)  =   9.997e-01
                  Total alkalinity (eq/kg)  =   1.216e-09
                        Total CO2 (mol/kg)  =   1.394e+00
-                         Temperature (oC)  =  25.00
+                         Temperature (°C)  =  25.00
                            Pressure (atm)  = 65.17
                   Electrical balance (eq)  =  -1.216e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  46
+                               Iterations  =  47
                                   Total H  = 1.109786e+02
                                   Total O  = 5.827687e+01
 
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
    H+              8.129e-04   7.882e-04    -3.090    -3.103    -0.013      0.00
    OH-             1.372e-11   1.328e-11   -10.863   -10.877    -0.014     -3.87
    H2O             5.551e+01   9.768e-01     1.744    -0.010     0.000     18.02
-C(-4)         8.861e-18
-   CH4             8.861e-18   8.863e-18   -17.052   -17.052     0.000     35.54
+C(-4)         0.000e+00
+   CH4             0.000e+00   0.000e+00  -117.437  -117.437     0.000     35.54
 C(4)          1.394e+00
    CO2             1.329e+00   1.329e+00     0.123     0.123     0.000     34.40
    (CO2)2          3.240e-02   3.241e-02    -1.489    -1.489     0.000     68.81
    HCO3-           8.129e-04   7.875e-04    -3.090    -3.104    -0.014     24.79
    CO3-2           5.727e-11   5.044e-11   -10.242   -10.297    -0.055     -3.34
-H(0)          5.400e-14
-   H2              2.700e-14   2.700e-14   -13.569   -13.569     0.000     28.58
-O(0)          0.000e+00
-   O2              0.000e+00   0.000e+00   -65.322   -65.322     0.000     30.31
+H(0)          4.327e-39
+   H2              2.163e-39   2.164e-39   -38.665   -38.665     0.000     28.58
+O(0)          1.484e-15
+   O2              7.422e-16   7.423e-16   -15.129   -15.129     0.000     30.31
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,  65 atm)
 
-  CH4(g)          -14.21    -17.05   -2.84  CH4
+  CH4(g)         -114.59   -117.44   -2.84  CH4
   CO2(g)            1.63      0.12   -1.51  CO2	 Pressure  65.1 atm, phi 0.657
-  H2(g)           -10.43    -13.57   -3.13  H2
+  H2(g)           -35.53    -38.66   -3.13  H2
   H2O(g)           -1.49     -0.01    1.48  H2O	 Pressure   0.1 atm, phi 0.281
-  O2(g)           -62.39    -65.32   -2.93  O2
+  O2(g)           -12.20    -15.13   -2.93  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -1279,53 +1280,53 @@ H2O(g)            -0.90   1.248e-01  0.258   1.691e-02   2.036e-02   3.449e-03
 ----------------------------Description of solution----------------------------
 
                                        pH  =   3.104      Charge balance
-                                       pe  =   2.210      Adjusted to redox equilibrium
-      Specific Conductance (uS/cm,  25oC)  = 288
-                          Density (g/cm3)  =   1.01271
+                                       pe  =   2.312      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm,  25°C)  = 283
+                          Density (g/cm³)  =   1.01271
                                Volume (L)  =   1.04756
-                        Viscosity (mPa s)  =   0.88954
+                        Viscosity (mPa s)  =   0.98509
                         Activity of water  =   0.977
                  Ionic strength (mol/kgw)  =   8.123e-04
                        Mass of water (kg)  =   9.996e-01
                  Total alkalinity (eq/kg)  =   1.217e-09
                        Total CO2 (mol/kg)  =   1.392e+00
-                         Temperature (oC)  =  25.00
+                         Temperature (°C)  =  25.00
                            Pressure (atm)  = 65.15
                   Electrical balance (eq)  =  -1.216e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  46
+                               Iterations  =  58
                                   Total H  = 1.109717e+02
                                   Total O  = 5.826914e+01
 
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
    H+              8.123e-04   7.877e-04    -3.090    -3.104    -0.013      0.00
    OH-             1.373e-11   1.329e-11   -10.862   -10.876    -0.014     -3.87
    H2O             5.551e+01   9.769e-01     1.744    -0.010     0.000     18.02
-C(-4)         9.541e-19
-   CH4             9.541e-19   9.543e-19   -18.020   -18.020     0.000     35.54
+C(-4)         1.454e-19
+   CH4             1.454e-19   1.455e-19   -18.837   -18.837     0.000     35.54
 C(4)          1.392e+00
    CO2             1.327e+00   1.327e+00     0.123     0.123     0.000     34.40
    (CO2)2          3.231e-02   3.232e-02    -1.491    -1.491     0.000     68.81
    HCO3-           8.123e-04   7.869e-04    -3.090    -3.104    -0.014     24.79
    CO3-2           5.727e-11   5.044e-11   -10.242   -10.297    -0.055     -3.34
-H(0)          3.094e-14
-   H2              1.547e-14   1.547e-14   -13.810   -13.810     0.000     28.58
+H(0)          1.933e-14
+   H2              9.667e-15   9.669e-15   -14.015   -14.015     0.000     28.58
 O(0)          0.000e+00
-   O2              0.000e+00   0.000e+00   -64.838   -64.838     0.000     30.31
+   O2              0.000e+00   0.000e+00   -64.430   -64.430     0.000     30.31
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,  65 atm)
 
-  CH4(g)          -15.18    -18.02   -2.84  CH4
+  CH4(g)          -15.99    -18.84   -2.84  CH4
   CO2(g)            1.63      0.12   -1.51  CO2	 Pressure  65.0 atm, phi 0.656
-  H2(g)           -10.68    -13.81   -3.13  H2
+  H2(g)           -10.88    -14.01   -3.13  H2
   H2O(g)           -1.49     -0.01    1.48  H2O	 Pressure   0.1 atm, phi 0.258
-  O2(g)           -61.91    -64.84   -2.93  O2
+  O2(g)           -61.50    -64.43   -2.93  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -1373,53 +1374,53 @@ H2O(g)            -0.87   1.359e-01  0.237   2.036e-02   2.428e-02   3.919e-03
 ----------------------------Description of solution----------------------------
 
                                        pH  =   3.104      Charge balance
-                                       pe  =   2.153      Adjusted to redox equilibrium
-      Specific Conductance (uS/cm,  25oC)  = 288
-                          Density (g/cm3)  =   1.01269
+                                       pe  =  14.806      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm,  25°C)  = 283
+                          Density (g/cm³)  =   1.01269
                                Volume (L)  =   1.04741
-                        Viscosity (mPa s)  =   0.88954
+                        Viscosity (mPa s)  =   0.98492
                         Activity of water  =   0.977
                  Ionic strength (mol/kgw)  =   8.116e-04
                        Mass of water (kg)  =   9.995e-01
                  Total alkalinity (eq/kg)  =   1.217e-09
                        Total CO2 (mol/kg)  =   1.390e+00
-                         Temperature (oC)  =  25.00
+                         Temperature (°C)  =  25.00
                            Pressure (atm)  = 65.14
                   Electrical balance (eq)  =  -1.216e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  45
+                               Iterations  =  60
                                   Total H  = 1.109639e+02
                                   Total O  = 5.826024e+01
 
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
    H+              8.116e-04   7.870e-04    -3.091    -3.104    -0.013      0.00
    OH-             1.374e-11   1.331e-11   -10.862   -10.876    -0.014     -3.87
    H2O             5.551e+01   9.769e-01     1.744    -0.010     0.000     18.02
-C(-4)         2.731e-18
-   CH4             2.731e-18   2.731e-18   -17.564   -17.564     0.000     35.54
+C(-4)         0.000e+00
+   CH4             0.000e+00   0.000e+00  -118.793  -118.793     0.000     35.54
 C(4)          1.390e+00
    CO2             1.325e+00   1.325e+00     0.122     0.122     0.000     34.40
    (CO2)2          3.221e-02   3.221e-02    -1.492    -1.492     0.000     68.81
    HCO3-           8.116e-04   7.863e-04    -3.091    -3.104    -0.014     24.79
    CO3-2           5.727e-11   5.044e-11   -10.242   -10.297    -0.055     -3.34
-H(0)          4.026e-14
-   H2              2.013e-14   2.014e-14   -13.696   -13.696     0.000     28.58
-O(0)          0.000e+00
-   O2              0.000e+00   0.000e+00   -65.067   -65.067     0.000     30.31
+H(0)          1.984e-39
+   H2              9.922e-40   9.923e-40   -39.003   -39.003     0.000     28.58
+O(0)          7.060e-15
+   O2              3.530e-15   3.531e-15   -14.452   -14.452     0.000     30.31
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,  65 atm)
 
-  CH4(g)          -14.72    -17.56   -2.84  CH4
+  CH4(g)         -115.95   -118.79   -2.84  CH4
   CO2(g)            1.63      0.12   -1.51  CO2	 Pressure  65.0 atm, phi 0.655
-  H2(g)           -10.56    -13.70   -3.13  H2
+  H2(g)           -35.87    -39.00   -3.13  H2
   H2O(g)           -1.49     -0.01    1.48  H2O	 Pressure   0.1 atm, phi 0.237
-  O2(g)           -62.14    -65.07   -2.93  O2
+  O2(g)           -11.53    -14.45   -2.93  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -1467,17 +1468,17 @@ H2O(g)            -0.83   1.479e-01  0.218   2.428e-02   2.871e-02   4.427e-03
 ----------------------------Description of solution----------------------------
 
                                        pH  =   3.104      Charge balance
-                                       pe  =   2.096      Adjusted to redox equilibrium
-      Specific Conductance (uS/cm,  25oC)  = 288
-                          Density (g/cm3)  =   1.01267
+                                       pe  =  14.718      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm,  25°C)  = 283
+                          Density (g/cm³)  =   1.01267
                                Volume (L)  =   1.04724
-                        Viscosity (mPa s)  =   0.88954
+                        Viscosity (mPa s)  =   0.98477
                         Activity of water  =   0.977
                  Ionic strength (mol/kgw)  =   8.110e-04
                        Mass of water (kg)  =   9.995e-01
                  Total alkalinity (eq/kg)  =   1.217e-09
                        Total CO2 (mol/kg)  =   1.387e+00
-                         Temperature (oC)  =  25.00
+                         Temperature (°C)  =  25.00
                            Pressure (atm)  = 65.12
                   Electrical balance (eq)  =  -1.216e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
@@ -1488,32 +1489,32 @@ H2O(g)            -0.83   1.479e-01  0.218   2.428e-02   2.871e-02   4.427e-03
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
    H+              8.110e-04   7.864e-04    -3.091    -3.104    -0.013      0.00
    OH-             1.375e-11   1.332e-11   -10.862   -10.876    -0.014     -3.87
    H2O             5.551e+01   9.769e-01     1.744    -0.010     0.000     18.02
-C(-4)         7.689e-18
-   CH4             7.689e-18   7.690e-18   -17.114   -17.114     0.000     35.54
+C(-4)         0.000e+00
+   CH4             0.000e+00   0.000e+00  -118.092  -118.092     0.000     35.54
 C(4)          1.387e+00
    CO2             1.322e+00   1.323e+00     0.121     0.121     0.000     34.40
    (CO2)2          3.210e-02   3.211e-02    -1.493    -1.493     0.000     68.81
    HCO3-           8.110e-04   7.856e-04    -3.091    -3.105    -0.014     24.79
    CO3-2           5.726e-11   5.044e-11   -10.242   -10.297    -0.055     -3.34
-H(0)          5.218e-14
-   H2              2.609e-14   2.609e-14   -13.584   -13.583     0.000     28.58
-O(0)          0.000e+00
-   O2              0.000e+00   0.000e+00   -65.292   -65.292     0.000     30.31
+H(0)          2.972e-39
+   H2              1.486e-39   1.486e-39   -38.828   -38.828     0.000     28.58
+O(0)          3.147e-15
+   O2              1.573e-15   1.574e-15   -14.803   -14.803     0.000     30.31
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,  65 atm)
 
-  CH4(g)          -14.27    -17.11   -2.84  CH4
+  CH4(g)         -115.25   -118.09   -2.84  CH4
   CO2(g)            1.63      0.12   -1.51  CO2	 Pressure  65.0 atm, phi 0.655
-  H2(g)           -10.45    -13.58   -3.13  H2
+  H2(g)           -35.69    -38.83   -3.13  H2
   H2O(g)           -1.49     -0.01    1.48  H2O	 Pressure   0.1 atm, phi 0.218
-  O2(g)           -62.37    -65.29   -2.93  O2
+  O2(g)           -11.88    -14.80   -2.93  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -1561,17 +1562,17 @@ H2O(g)            -0.79   1.606e-01  0.200   2.871e-02   3.368e-02   4.970e-03
 ----------------------------Description of solution----------------------------
 
                                        pH  =   3.105      Charge balance
-                                       pe  =   2.293      Adjusted to redox equilibrium
-      Specific Conductance (uS/cm,  25oC)  = 288
-                          Density (g/cm3)  =   1.01265
+                                       pe  =  14.909      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm,  25°C)  = 283
+                          Density (g/cm³)  =   1.01265
                                Volume (L)  =   1.04709
-                        Viscosity (mPa s)  =   0.88954
+                        Viscosity (mPa s)  =   0.98465
                         Activity of water  =   0.977
                  Ionic strength (mol/kgw)  =   8.105e-04
                        Mass of water (kg)  =   9.994e-01
                  Total alkalinity (eq/kg)  =   1.217e-09
                        Total CO2 (mol/kg)  =   1.386e+00
-                         Temperature (oC)  =  25.00
+                         Temperature (°C)  =  25.00
                            Pressure (atm)  = 65.10
                   Electrical balance (eq)  =  -1.216e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
@@ -1582,32 +1583,32 @@ H2O(g)            -0.79   1.606e-01  0.200   2.871e-02   3.368e-02   4.970e-03
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
    H+              8.105e-04   7.859e-04    -3.091    -3.105    -0.013      0.00
    OH-             1.376e-11   1.332e-11   -10.861   -10.875    -0.014     -3.87
    H2O             5.551e+01   9.770e-01     1.744    -0.010     0.000     18.02
-C(-4)         2.034e-19
-   CH4             2.034e-19   2.034e-19   -18.692   -18.692     0.000     35.54
+C(-4)         0.000e+00
+   CH4             0.000e+00   0.000e+00  -119.621  -119.621     0.000     35.54
 C(4)          1.386e+00
    CO2             1.321e+00   1.321e+00     0.121     0.121     0.000     34.40
    (CO2)2          3.202e-02   3.203e-02    -1.495    -1.494     0.000     68.81
    HCO3-           8.105e-04   7.852e-04    -3.091    -3.105    -0.014     24.79
    CO3-2           5.726e-11   5.043e-11   -10.242   -10.297    -0.055     -3.35
-H(0)          2.105e-14
-   H2              1.053e-14   1.053e-14   -13.978   -13.978     0.000     28.58
-O(0)          0.000e+00
-   O2              0.000e+00   0.000e+00   -64.503   -64.503     0.000     30.31
+H(0)          1.233e-39
+   H2              6.164e-40   6.165e-40   -39.210   -39.210     0.000     28.58
+O(0)          1.829e-14
+   O2              9.147e-15   9.149e-15   -14.039   -14.039     0.000     30.31
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,  65 atm)
 
-  CH4(g)          -15.85    -18.69   -2.84  CH4
+  CH4(g)         -116.78   -119.62   -2.84  CH4
   CO2(g)            1.63      0.12   -1.51  CO2	 Pressure  64.9 atm, phi 0.654
-  H2(g)           -10.84    -13.98   -3.13  H2
+  H2(g)           -36.08    -39.21   -3.13  H2
   H2O(g)           -1.49     -0.01    1.48  H2O	 Pressure   0.2 atm, phi 0.200
-  O2(g)           -61.58    -64.50   -2.93  O2
+  O2(g)           -11.11    -14.04   -2.93  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -1655,17 +1656,17 @@ H2O(g)            -0.76   1.742e-01  0.185   3.368e-02   3.922e-02   5.546e-03
 ----------------------------Description of solution----------------------------
 
                                        pH  =   3.105      Charge balance
-                                       pe  =   2.566      Adjusted to redox equilibrium
-      Specific Conductance (uS/cm,  25oC)  = 288
-                          Density (g/cm3)  =   1.01265
+                                       pe  =  14.952      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm,  25°C)  = 282
+                          Density (g/cm³)  =   1.01265
                                Volume (L)  =   1.04696
-                        Viscosity (mPa s)  =   0.88954
+                        Viscosity (mPa s)  =   0.98459
                         Activity of water  =   0.977
                  Ionic strength (mol/kgw)  =   8.102e-04
                        Mass of water (kg)  =   9.993e-01
                  Total alkalinity (eq/kg)  =   1.217e-09
                        Total CO2 (mol/kg)  =   1.385e+00
-                         Temperature (oC)  =  25.00
+                         Temperature (°C)  =  25.00
                            Pressure (atm)  = 65.07
                   Electrical balance (eq)  =  -1.216e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
@@ -1676,32 +1677,32 @@ H2O(g)            -0.76   1.742e-01  0.185   3.368e-02   3.922e-02   5.546e-03
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
    H+              8.102e-04   7.857e-04    -3.091    -3.105    -0.013      0.00
    OH-             1.377e-11   1.333e-11   -10.861   -10.875    -0.014     -3.87
    H2O             5.551e+01   9.770e-01     1.744    -0.010     0.000     18.02
-C(-4)         1.337e-21
-   CH4             1.337e-21   1.338e-21   -20.874   -20.874     0.000     35.54
+C(-4)         0.000e+00
+   CH4             0.000e+00   0.000e+00  -119.965  -119.965     0.000     35.54
 C(4)          1.385e+00
    CO2             1.320e+00   1.320e+00     0.121     0.121     0.000     34.40
    (CO2)2          3.198e-02   3.199e-02    -1.495    -1.495     0.000     68.81
    HCO3-           8.102e-04   7.849e-04    -3.091    -3.105    -0.014     24.79
    CO3-2           5.726e-11   5.043e-11   -10.242   -10.297    -0.055     -3.35
-H(0)          5.995e-15
-   H2              2.998e-15   2.998e-15   -14.523   -14.523     0.000     28.58
-O(0)          0.000e+00
-   O2              0.000e+00   0.000e+00   -63.413   -63.412     0.000     30.31
+H(0)          1.012e-39
+   H2              5.058e-40   5.059e-40   -39.296   -39.296     0.000     28.58
+O(0)          2.717e-14
+   O2              1.359e-14   1.359e-14   -13.867   -13.867     0.000     30.31
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,  65 atm)
 
-  CH4(g)          -18.03    -20.87   -2.84  CH4
+  CH4(g)         -117.12   -119.96   -2.84  CH4
   CO2(g)            1.63      0.12   -1.51  CO2	 Pressure  64.9 atm, phi 0.654
-  H2(g)           -11.39    -14.52   -3.13  H2
+  H2(g)           -36.16    -39.30   -3.13  H2
   H2O(g)           -1.49     -0.01    1.48  H2O	 Pressure   0.2 atm, phi 0.185
-  O2(g)           -60.49    -63.41   -2.93  O2
+  O2(g)           -10.94    -13.87   -2.93  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -1749,53 +1750,53 @@ H2O(g)            -0.69   2.026e-01  0.159   3.922e-02   4.502e-02   5.801e-03
 ----------------------------Description of solution----------------------------
 
                                        pH  =   3.102      Charge balance
-                                       pe  =   2.863      Adjusted to redox equilibrium
-      Specific Conductance (uS/cm,  25oC)  = 290
-                          Density (g/cm3)  =   1.01297
+                                       pe  =  14.961      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm,  25°C)  = 284
+                          Density (g/cm³)  =   1.01297
                                Volume (L)  =   1.04694
-                        Viscosity (mPa s)  =   0.88947
+                        Viscosity (mPa s)  =   0.98520
                         Activity of water  =   0.977
                  Ionic strength (mol/kgw)  =   8.154e-04
                        Mass of water (kg)  =   9.992e-01
                  Total alkalinity (eq/kg)  =   1.217e-09
                        Total CO2 (mol/kg)  =   1.395e+00
-                         Temperature (oC)  =  25.00
+                         Temperature (°C)  =  25.00
                            Pressure (atm)  = 70.42
                   Electrical balance (eq)  =  -1.216e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  46
+                               Iterations  =  38
                                   Total H  = 1.109224e+02
                                   Total O  = 5.824824e+01
 
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
    H+              8.154e-04   7.907e-04    -3.089    -3.102    -0.013      0.00
    OH-             1.374e-11   1.331e-11   -10.862   -10.876    -0.014     -3.86
    H2O             5.551e+01   9.768e-01     1.744    -0.010     0.000     18.01
-C(-4)         5.910e-24
-   CH4             5.910e-24   5.911e-24   -23.228   -23.228     0.000     35.55
+C(-4)         0.000e+00
+   CH4             0.000e+00   0.000e+00  -120.015  -120.014     0.000     35.55
 C(4)          1.395e+00
    CO2             1.329e+00   1.329e+00     0.124     0.124     0.000     34.40
    (CO2)2          3.242e-02   3.243e-02    -1.489    -1.489     0.000     68.80
    HCO3-           8.154e-04   7.899e-04    -3.089    -3.102    -0.014     24.81
    CO3-2           5.762e-11   5.074e-11   -10.239   -10.295    -0.055     -3.30
-H(0)          1.537e-15
-   H2              7.683e-16   7.684e-16   -15.114   -15.114     0.000     28.57
-O(0)          0.000e+00
-   O2              0.000e+00   0.000e+00   -62.235   -62.235     0.000     30.30
+H(0)          9.773e-40
+   H2              4.886e-40   4.887e-40   -39.311   -39.311     0.000     28.57
+O(0)          2.878e-14
+   O2              1.439e-14   1.439e-14   -13.842   -13.842     0.000     30.30
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,  70 atm)
 
-  CH4(g)          -20.38    -23.23   -2.85  CH4
+  CH4(g)         -117.17   -120.01   -2.85  CH4
   CO2(g)            1.63      0.12   -1.51  CO2	 Pressure  70.2 atm, phi 0.613
-  H2(g)           -11.98    -15.11   -3.14  H2
+  H2(g)           -36.17    -39.31   -3.14  H2
   H2O(g)           -1.49     -0.01    1.48  H2O	 Pressure   0.2 atm, phi 0.159
-  O2(g)           -59.31    -62.23   -2.93  O2
+  O2(g)           -10.91    -13.84   -2.93  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -1843,53 +1844,53 @@ H2O(g)            -0.61   2.464e-01  0.132   4.502e-02   5.114e-02   6.118e-03
 ----------------------------Description of solution----------------------------
 
                                        pH  =   3.097      Charge balance
-                                       pe  =   1.972      Adjusted to redox equilibrium
-      Specific Conductance (uS/cm,  25oC)  = 293
-                          Density (g/cm3)  =   1.01354
+                                       pe  =  14.914      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm,  25°C)  = 287
+                          Density (g/cm³)  =   1.01354
                                Volume (L)  =   1.04694
-                        Viscosity (mPa s)  =   0.88936
+                        Viscosity (mPa s)  =   0.98618
                         Activity of water  =   0.977
                  Ionic strength (mol/kgw)  =   8.244e-04
                        Mass of water (kg)  =   9.991e-01
                  Total alkalinity (eq/kg)  =   1.217e-09
                        Total CO2 (mol/kg)  =   1.411e+00
-                         Temperature (oC)  =  25.00
+                         Temperature (°C)  =  25.00
                            Pressure (atm)  = 80.18
-                  Electrical balance (eq)  =  -1.215e-09
+                  Electrical balance (eq)  =  -1.216e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  46
+                               Iterations  =  44
                                   Total H  = 1.109101e+02
                                   Total O  = 5.827411e+01
 
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
    H+              8.244e-04   7.993e-04    -3.084    -3.097    -0.013      0.00
    OH-             1.371e-11   1.327e-11   -10.863   -10.877    -0.014     -3.82
    H2O             5.551e+01   9.766e-01     1.744    -0.010     0.000     18.01
-C(-4)         8.526e-17
-   CH4             8.526e-17   8.528e-17   -16.069   -16.069     0.000     35.56
+C(-4)         0.000e+00
+   CH4             0.000e+00   0.000e+00  -119.602  -119.602     0.000     35.56
 C(4)          1.411e+00
    CO2             1.344e+00   1.344e+00     0.128     0.128     0.000     34.40
    (CO2)2          3.314e-02   3.315e-02    -1.480    -1.480     0.000     68.79
    HCO3-           8.244e-04   7.985e-04    -3.084    -3.098    -0.014     24.84
    CO3-2           5.830e-11   5.130e-11   -10.234   -10.290    -0.056     -3.21
-H(0)          9.370e-14
-   H2              4.685e-14   4.686e-14   -13.329   -13.329     0.000     28.57
-O(0)          0.000e+00
-   O2              0.000e+00   0.000e+00   -65.815   -65.814     0.000     30.29
+H(0)          1.226e-39
+   H2              6.131e-40   6.132e-40   -39.212   -39.212     0.000     28.57
+O(0)          1.790e-14
+   O2              8.949e-15   8.951e-15   -14.048   -14.048     0.000     30.29
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,  80 atm)
 
-  CH4(g)          -13.22    -16.07   -2.85  CH4
+  CH4(g)         -116.75   -119.60   -2.85  CH4
   CO2(g)            1.64      0.13   -1.52  CO2	 Pressure  79.9 atm, phi 0.552
-  H2(g)           -10.19    -13.33   -3.14  H2
+  H2(g)           -36.07    -39.21   -3.14  H2
   H2O(g)           -1.49     -0.01    1.48  H2O	 Pressure   0.2 atm, phi 0.132
-  O2(g)           -62.88    -65.81   -2.93  O2
+  O2(g)           -11.11    -14.05   -2.93  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -1937,17 +1938,17 @@ H2O(g)            -0.51   3.084e-01  0.107   5.114e-02   5.758e-02   6.433e-03
 ----------------------------Description of solution----------------------------
 
                                        pH  =   3.091      Charge balance
-                                       pe  =   1.958      Adjusted to redox equilibrium
-      Specific Conductance (uS/cm,  25oC)  = 297
-                          Density (g/cm3)  =   1.01434
+                                       pe  =  14.977      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm,  25°C)  = 291
+                          Density (g/cm³)  =   1.01434
                                Volume (L)  =   1.04689
-                        Viscosity (mPa s)  =   0.88921
+                        Viscosity (mPa s)  =   0.98743
                         Activity of water  =   0.976
                  Ionic strength (mol/kgw)  =   8.368e-04
                        Mass of water (kg)  =   9.989e-01
                  Total alkalinity (eq/kg)  =   1.216e-09
                        Total CO2 (mol/kg)  =   1.432e+00
-                         Temperature (oC)  =  25.00
+                         Temperature (°C)  =  25.00
                            Pressure (atm)  = 94.41
                   Electrical balance (eq)  =  -1.215e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
@@ -1958,32 +1959,32 @@ H2O(g)            -0.51   3.084e-01  0.107   5.114e-02   5.758e-02   6.433e-03
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
    H+              8.368e-04   8.111e-04    -3.077    -3.091    -0.014      0.00
    OH-             1.368e-11   1.324e-11   -10.864   -10.878    -0.014     -3.77
    H2O             5.551e+01   9.762e-01     1.744    -0.010     0.000     17.99
-C(-4)         1.247e-16
-   CH4             1.247e-16   1.247e-16   -15.904   -15.904     0.000     35.58
+C(-4)         0.000e+00
+   CH4             0.000e+00   0.000e+00  -120.056  -120.056     0.000     35.58
 C(4)          1.432e+00
    CO2             1.363e+00   1.363e+00     0.134     0.134     0.000     34.39
    (CO2)2          3.408e-02   3.409e-02    -1.467    -1.467     0.000     68.78
    HCO3-           8.368e-04   8.103e-04    -3.077    -3.091    -0.014     24.89
    CO3-2           5.929e-11   5.213e-11   -10.227   -10.283    -0.056     -3.08
-H(0)          1.015e-13
-   H2              5.076e-14   5.077e-14   -13.294   -13.294     0.000     28.56
-O(0)          0.000e+00
-   O2              0.000e+00   0.000e+00   -65.897   -65.897     0.000     30.26
+H(0)          9.303e-40
+   H2              4.651e-40   4.652e-40   -39.332   -39.332     0.000     28.56
+O(0)          3.016e-14
+   O2              1.508e-14   1.508e-14   -13.822   -13.821     0.000     30.26
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,  94 atm)
 
-  CH4(g)          -13.04    -15.90   -2.86  CH4
+  CH4(g)         -117.20   -120.06   -2.86  CH4
   CO2(g)            1.66      0.13   -1.53  CO2	 Pressure  94.1 atm, phi 0.485
-  H2(g)           -10.15    -13.29   -3.15  H2
+  H2(g)           -36.18    -39.33   -3.15  H2
   H2O(g)           -1.48     -0.01    1.47  H2O	 Pressure   0.3 atm, phi 0.107
-  O2(g)           -62.95    -65.90   -2.94  O2
+  O2(g)           -10.88    -13.82   -2.94  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -2031,19 +2032,19 @@ H2O(g)            -0.40   3.942e-01  0.085   5.758e-02   6.425e-02   6.677e-03
 ----------------------------Description of solution----------------------------
 
                                        pH  =   3.083      Charge balance
-                                       pe  =   2.009      Adjusted to redox equilibrium
-      Specific Conductance (uS/cm,  25oC)  = 303
-                          Density (g/cm3)  =   1.01543
+                                       pe  =  14.941      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm,  25°C)  = 297
+                          Density (g/cm³)  =   1.01543
                                Volume (L)  =   1.04675
-                        Viscosity (mPa s)  =   0.88900
+                        Viscosity (mPa s)  =   0.98895
                         Activity of water  =   0.976
                  Ionic strength (mol/kgw)  =   8.532e-04
                        Mass of water (kg)  =   9.988e-01
                  Total alkalinity (eq/kg)  =   1.216e-09
                        Total CO2 (mol/kg)  =   1.457e+00
-                         Temperature (oC)  =  25.00
+                         Temperature (°C)  =  25.00
                            Pressure (atm)  = 114.16
-                  Electrical balance (eq)  =  -1.214e-09
+                  Electrical balance (eq)  =  -1.215e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
                                Iterations  =  61
                                   Total H  = 1.108839e+02
@@ -2052,32 +2053,32 @@ H2O(g)            -0.40   3.942e-01  0.085   5.758e-02   6.425e-02   6.677e-03
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
    H+              8.532e-04   8.268e-04    -3.069    -3.083    -0.014      0.00
    OH-             1.365e-11   1.321e-11   -10.865   -10.879    -0.014     -3.70
    H2O             5.551e+01   9.758e-01     1.744    -0.011     0.000     17.98
-C(-4)         5.517e-17
-   CH4             5.517e-17   5.518e-17   -16.258   -16.258     0.000     35.61
+C(-4)         0.000e+00
+   CH4             0.000e+00   0.000e+00  -119.713  -119.713     0.000     35.61
 C(4)          1.457e+00
    CO2             1.386e+00   1.386e+00     0.142     0.142     0.000     34.38
    (CO2)2          3.526e-02   3.526e-02    -1.453    -1.453     0.000     68.76
    HCO3-           8.532e-04   8.259e-04    -3.069    -3.083    -0.014     24.95
    CO3-2           6.067e-11   5.329e-11   -10.217   -10.273    -0.056     -2.90
-H(0)          8.117e-14
-   H2              4.058e-14   4.059e-14   -13.392   -13.392     0.000     28.55
-O(0)          0.000e+00
-   O2              0.000e+00   0.000e+00   -65.721   -65.721     0.000     30.24
+H(0)          1.111e-39
+   H2              5.555e-40   5.556e-40   -39.255   -39.255     0.000     28.55
+O(0)          2.028e-14
+   O2              1.014e-14   1.014e-14   -13.994   -13.994     0.000     30.24
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K, 114 atm)
 
-  CH4(g)          -13.38    -16.26   -2.87  CH4
+  CH4(g)         -116.84   -119.71   -2.87  CH4
   CO2(g)            1.68      0.14   -1.54  CO2	 Pressure 113.8 atm, phi 0.420
-  H2(g)           -10.23    -13.39   -3.16  H2
+  H2(g)           -36.10    -39.26   -3.16  H2
   H2O(g)           -1.48     -0.01    1.47  H2O	 Pressure   0.4 atm, phi 0.085
-  O2(g)           -62.77    -65.72   -2.95  O2
+  O2(g)           -11.04    -13.99   -2.95  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -2125,19 +2126,19 @@ H2O(g)            -0.29   5.106e-01  0.066   6.425e-02   7.108e-02   6.829e-03
 ----------------------------Description of solution----------------------------
 
                                        pH  =   3.072      Charge balance
-                                       pe  =   2.176      Adjusted to redox equilibrium
-      Specific Conductance (uS/cm,  25oC)  = 311
-                          Density (g/cm3)  =   1.01684
+                                       pe  =  14.978      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm,  25°C)  = 305
+                          Density (g/cm³)  =   1.01684
                                Volume (L)  =   1.04648
-                        Viscosity (mPa s)  =   0.88875
+                        Viscosity (mPa s)  =   0.99076
                         Activity of water  =   0.975
                  Ionic strength (mol/kgw)  =   8.742e-04
                        Mass of water (kg)  =   9.987e-01
                  Total alkalinity (eq/kg)  =   1.216e-09
                        Total CO2 (mol/kg)  =   1.488e+00
-                         Temperature (oC)  =  25.00
+                         Temperature (°C)  =  25.00
                            Pressure (atm)  = 140.69
-                  Electrical balance (eq)  =  -1.214e-09
+                  Electrical balance (eq)  =  -1.215e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
                                Iterations  =  74
                                   Total H  = 1.108703e+02
@@ -2146,32 +2147,32 @@ H2O(g)            -0.29   5.106e-01  0.066   6.425e-02   7.108e-02   6.829e-03
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
    H+              8.742e-04   8.470e-04    -3.058    -3.072    -0.014      0.00
    OH-             1.363e-11   1.318e-11   -10.866   -10.880    -0.014     -3.61
    H2O             5.551e+01   9.753e-01     1.744    -0.011     0.000     17.96
-C(-4)         3.027e-18
-   CH4             3.027e-18   3.028e-18   -17.519   -17.519     0.000     35.64
+C(-4)         0.000e+00
+   CH4             0.000e+00   0.000e+00  -119.928  -119.928     0.000     35.64
 C(4)          1.488e+00
    CO2             1.413e+00   1.414e+00     0.150     0.150     0.000     34.37
    (CO2)2          3.667e-02   3.668e-02    -1.436    -1.436     0.000     68.73
    HCO3-           8.742e-04   8.461e-04    -3.058    -3.073    -0.014     25.03
    CO3-2           6.256e-11   5.487e-11   -10.204   -10.261    -0.057     -2.66
-H(0)          3.828e-14
-   H2              1.914e-14   1.914e-14   -13.718   -13.718     0.000     28.54
-O(0)          0.000e+00
-   O2              0.000e+00   0.000e+00   -65.093   -65.093     0.000     30.20
+H(0)          9.564e-40
+   H2              4.782e-40   4.783e-40   -39.320   -39.320     0.000     28.54
+O(0)          2.585e-14
+   O2              1.292e-14   1.293e-14   -13.889   -13.889     0.000     30.20
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K, 141 atm)
 
-  CH4(g)          -14.63    -17.52   -2.89  CH4
+  CH4(g)         -117.04   -119.93   -2.89  CH4
   CO2(g)            1.70      0.15   -1.55  CO2	 Pressure 140.2 atm, phi 0.361
-  H2(g)           -10.55    -13.72   -3.17  H2
+  H2(g)           -36.15    -39.32   -3.17  H2
   H2O(g)           -1.47     -0.01    1.46  H2O	 Pressure   0.5 atm, phi 0.066
-  O2(g)           -62.13    -65.09   -2.97  O2
+  O2(g)           -10.92    -13.89   -2.97  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -2226,53 +2227,53 @@ H2O(g)            -0.18   6.655e-01  0.052   7.108e-02   7.795e-02   6.869e-03
 ----------------------------Description of solution----------------------------
 
                                        pH  =   3.059      Charge balance
-                                       pe  =  16.234      Adjusted to redox equilibrium
-      Specific Conductance (uS/cm,  25oC)  = 320
-                          Density (g/cm3)  =   1.01866
+                                       pe  =  15.552      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm,  25°C)  = 314
+                          Density (g/cm³)  =   1.01866
                                Volume (L)  =   1.04600
-                        Viscosity (mPa s)  =   0.88844
+                        Viscosity (mPa s)  =   0.99284
                         Activity of water  =   0.975
                  Ionic strength (mol/kgw)  =   9.010e-04
                        Mass of water (kg)  =   9.986e-01
                  Total alkalinity (eq/kg)  =   1.216e-09
                        Total CO2 (mol/kg)  =   1.523e+00
-                         Temperature (oC)  =  25.00
+                         Temperature (°C)  =  25.00
                            Pressure (atm)  = 175.50
                   Electrical balance (eq)  =  -1.214e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  = 153 (254 overall)
+                               Iterations  =  48 (149 overall)
                                   Total H  = 1.108565e+02
                                   Total O  = 5.846928e+01
 
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
    H+              9.010e-04   8.725e-04    -3.045    -3.059    -0.014      0.00
    OH-             1.363e-11   1.317e-11   -10.866   -10.880    -0.015     -3.49
    H2O             5.551e+01   9.748e-01     1.744    -0.011     0.000     17.93
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -129.890  -129.889     0.000     35.68
+   CH4             0.000e+00   0.000e+00  -124.435  -124.435     0.000     35.68
 C(4)          1.523e+00
    CO2             1.445e+00   1.445e+00     0.160     0.160     0.000     34.35
    (CO2)2          3.833e-02   3.834e-02    -1.416    -1.416     0.000     68.70
    HCO3-           9.010e-04   8.715e-04    -3.045    -3.060    -0.014     25.14
    CO3-2           6.509e-11   5.700e-11   -10.186   -10.244    -0.058     -2.36
 H(0)          0.000e+00
-   H2              0.000e+00   0.000e+00   -41.825   -41.825     0.000     28.53
-O(0)          2.453e-09
-   O2              1.227e-09   1.227e-09    -8.911    -8.911     0.000     30.15
+   H2              0.000e+00   0.000e+00   -40.461   -40.461     0.000     28.53
+O(0)          4.595e-12
+   O2              2.298e-12   2.298e-12   -11.639   -11.639     0.000     30.15
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K, 176 atm)
 
-  CH4(g)         -126.98   -129.89   -2.91  CH4
+  CH4(g)         -121.52   -124.43   -2.91  CH4
   CO2(g)            1.73      0.16   -1.57  CO2	 Pressure 174.8 atm, phi 0.310
-  H2(g)           -38.64    -41.83   -3.19  H2
+  H2(g)           -37.27    -40.46   -3.19  H2
   H2O(g)           -1.46     -0.01    1.45  H2O	 Pressure   0.7 atm, phi 0.052
-  O2(g)            -5.93     -8.91   -2.99  O2
+  O2(g)            -8.65    -11.64   -2.99  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -2327,53 +2328,53 @@ H2O(g)            -0.06   8.678e-01  0.041   7.795e-02   8.472e-02   6.772e-03
 ----------------------------Description of solution----------------------------
 
                                        pH  =   3.044      Charge balance
-                                       pe  =  16.249      Adjusted to redox equilibrium
-      Specific Conductance (uS/cm,  25oC)  = 333
-                          Density (g/cm3)  =   1.02093
+                                       pe  =  16.115      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm,  25°C)  = 326
+                          Density (g/cm³)  =   1.02093
                                Volume (L)  =   1.04525
-                        Viscosity (mPa s)  =   0.88812
+                        Viscosity (mPa s)  =   0.99523
                         Activity of water  =   0.974
                  Ionic strength (mol/kgw)  =   9.345e-04
                        Mass of water (kg)  =   9.985e-01
-                 Total alkalinity (eq/kg)  =   1.216e-09
+                 Total alkalinity (eq/kg)  =   1.215e-09
                        Total CO2 (mol/kg)  =   1.562e+00
-                         Temperature (oC)  =  25.00
+                         Temperature (°C)  =  25.00
                            Pressure (atm)  = 220.47
-                  Electrical balance (eq)  =  -1.214e-09
+                  Electrical balance (eq)  =  -1.213e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  35 (136 overall)
+                               Iterations  =  38 (139 overall)
                                   Total H  = 1.108430e+02
                                   Total O  = 5.854160e+01
 
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
    H+              9.345e-04   9.045e-04    -3.029    -3.044    -0.014      0.00
    OH-             1.365e-11   1.319e-11   -10.865   -10.880    -0.015     -3.34
    H2O             5.551e+01   9.741e-01     1.744    -0.011     0.000     17.89
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -129.900  -129.900     0.000     35.73
+   CH4             0.000e+00   0.000e+00  -128.831  -128.831     0.000     35.73
 C(4)          1.562e+00
    CO2             1.481e+00   1.481e+00     0.171     0.171     0.000     34.33
    (CO2)2          4.026e-02   4.027e-02    -1.395    -1.395     0.000     68.66
    HCO3-           9.345e-04   9.035e-04    -3.029    -3.044    -0.015     25.28
    CO3-2           6.845e-11   5.982e-11   -10.165   -10.223    -0.059     -1.98
 H(0)          0.000e+00
-   H2              0.000e+00   0.000e+00   -41.846   -41.846     0.000     28.51
-O(0)          2.454e-09
-   O2              1.227e-09   1.227e-09    -8.911    -8.911     0.000     30.09
+   H2              0.000e+00   0.000e+00   -41.579   -41.578     0.000     28.51
+O(0)          7.163e-10
+   O2              3.582e-10   3.582e-10    -9.446    -9.446     0.000     30.09
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K, 220 atm)
 
-  CH4(g)         -126.96   -129.90   -2.94  CH4
+  CH4(g)         -125.89   -128.83   -2.94  CH4
   CO2(g)            1.77      0.17   -1.60  CO2	 Pressure 219.6 atm, phi 0.270
-  H2(g)           -38.63    -41.85   -3.21  H2
+  H2(g)           -38.37    -41.58   -3.21  H2
   H2O(g)           -1.44     -0.01    1.43  H2O	 Pressure   0.9 atm, phi 0.041
-  O2(g)            -5.90     -8.91   -3.01  O2
+  O2(g)            -6.44     -9.45   -3.01  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -2428,19 +2429,19 @@ H2O(g)             0.05   1.127e+00  0.033   8.472e-02   9.124e-02   6.514e-03
 ----------------------------Description of solution----------------------------
 
                                        pH  =   3.025      Charge balance
-                                       pe  =  16.266      Adjusted to redox equilibrium
-      Specific Conductance (uS/cm,  25oC)  = 349
-                          Density (g/cm3)  =   1.02376
+                                       pe  =  16.133      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm,  25°C)  = 341
+                          Density (g/cm³)  =   1.02376
                                Volume (L)  =   1.04415
-                        Viscosity (mPa s)  =   0.88780
+                        Viscosity (mPa s)  =   0.99796
                         Activity of water  =   0.973
                  Ionic strength (mol/kgw)  =   9.763e-04
                        Mass of water (kg)  =   9.983e-01
-                 Total alkalinity (eq/kg)  =   1.216e-09
+                 Total alkalinity (eq/kg)  =   1.215e-09
                        Total CO2 (mol/kg)  =   1.607e+00
-                         Temperature (oC)  =  25.00
+                         Temperature (°C)  =  25.00
                            Pressure (atm)  = 277.89
-                  Electrical balance (eq)  =  -1.214e-09
+                  Electrical balance (eq)  =  -1.213e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
                                Iterations  =  36 (137 overall)
                                   Total H  = 1.108300e+02
@@ -2449,32 +2450,32 @@ H2O(g)             0.05   1.127e+00  0.033   8.472e-02   9.124e-02   6.514e-03
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
    H+              9.763e-04   9.444e-04    -3.010    -3.025    -0.014      0.00
    OH-             1.370e-11   1.323e-11   -10.863   -10.878    -0.015     -3.15
    H2O             5.551e+01   9.734e-01     1.744    -0.012     0.000     17.85
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -129.916  -129.916     0.000     35.80
+   CH4             0.000e+00   0.000e+00  -128.847  -128.846     0.000     35.80
 C(4)          1.607e+00
    CO2             1.521e+00   1.521e+00     0.182     0.182     0.000     34.30
    (CO2)2          4.246e-02   4.247e-02    -1.372    -1.372     0.000     68.61
    HCO3-           9.763e-04   9.433e-04    -3.010    -3.025    -0.015     25.45
    CO3-2           7.290e-11   6.355e-11   -10.137   -10.197    -0.060     -1.51
 H(0)          0.000e+00
-   H2              0.000e+00   0.000e+00   -41.872   -41.872     0.000     28.48
-O(0)          2.454e-09
-   O2              1.227e-09   1.227e-09    -8.911    -8.911     0.000     30.02
+   H2              0.000e+00   0.000e+00   -41.605   -41.605     0.000     28.48
+O(0)          7.164e-10
+   O2              3.582e-10   3.583e-10    -9.446    -9.446     0.000     30.02
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K, 278 atm)
 
-  CH4(g)         -126.94   -129.92   -2.98  CH4
+  CH4(g)         -125.87   -128.85   -2.98  CH4
   CO2(g)            1.82      0.18   -1.64  CO2	 Pressure 276.8 atm, phi 0.238
-  H2(g)           -38.63    -41.87   -3.24  H2
+  H2(g)           -38.36    -41.60   -3.24  H2
   H2O(g)           -1.43     -0.01    1.42  H2O	 Pressure   1.1 atm, phi 0.033
-  O2(g)            -5.87     -8.91   -3.04  O2
+  O2(g)            -6.41     -9.45   -3.04  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -2529,19 +2530,19 @@ H2O(g)             0.16   1.455e+00  0.027   9.124e-02   9.730e-02   6.064e-03
 ----------------------------Description of solution----------------------------
 
                                        pH  =   3.003      Charge balance
-                                       pe  =  16.287      Adjusted to redox equilibrium
-      Specific Conductance (uS/cm,  25oC)  = 368
-                          Density (g/cm3)  =   1.02723
+                                       pe  =  16.153      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm,  25°C)  = 360
+                          Density (g/cm³)  =   1.02723
                                Volume (L)  =   1.04258
-                        Viscosity (mPa s)  =   0.88755
+                        Viscosity (mPa s)  =   1.00108
                         Activity of water  =   0.973
                  Ionic strength (mol/kgw)  =   1.028e-03
                        Mass of water (kg)  =   9.982e-01
-                 Total alkalinity (eq/kg)  =   1.216e-09
+                 Total alkalinity (eq/kg)  =   1.215e-09
                        Total CO2 (mol/kg)  =   1.655e+00
-                         Temperature (oC)  =  25.00
+                         Temperature (°C)  =  25.00
                            Pressure (atm)  = 350.70
-                  Electrical balance (eq)  =  -1.214e-09
+                  Electrical balance (eq)  =  -1.213e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
                                Iterations  =  36 (137 overall)
                                   Total H  = 1.108178e+02
@@ -2550,32 +2551,32 @@ H2O(g)             0.16   1.455e+00  0.027   9.124e-02   9.730e-02   6.064e-03
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
    H+              1.028e-03   9.942e-04    -2.988    -3.003    -0.015      0.00
    OH-             1.380e-11   1.332e-11   -10.860   -10.876    -0.016     -2.93
    H2O             5.551e+01   9.726e-01     1.744    -0.012     0.000     17.79
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -129.938  -129.938     0.000     35.87
+   CH4             0.000e+00   0.000e+00  -128.869  -128.869     0.000     35.87
 C(4)          1.655e+00
    CO2             1.564e+00   1.565e+00     0.194     0.194     0.000     34.27
    (CO2)2          4.492e-02   4.493e-02    -1.348    -1.347     0.000     68.54
    HCO3-           1.028e-03   9.930e-04    -2.988    -3.003    -0.015     25.66
    CO3-2           7.880e-11   6.850e-11   -10.103   -10.164    -0.061     -0.93
 H(0)          0.000e+00
-   H2              0.000e+00   0.000e+00   -41.906   -41.906     0.000     28.46
-O(0)          2.454e-09
-   O2              1.227e-09   1.227e-09    -8.911    -8.911     0.000     29.93
+   H2              0.000e+00   0.000e+00   -41.638   -41.638     0.000     28.46
+O(0)          7.165e-10
+   O2              3.583e-10   3.583e-10    -9.446    -9.446     0.000     29.93
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K, 351 atm)
 
-  CH4(g)         -126.91   -129.94   -3.02  CH4
+  CH4(g)         -125.84   -128.87   -3.02  CH4
   CO2(g)            1.88      0.19   -1.68  CO2	 Pressure 349.2 atm, phi 0.215
-  H2(g)           -38.63    -41.91   -3.28  H2
+  H2(g)           -38.36    -41.64   -3.28  H2
   H2O(g)           -1.40     -0.01    1.39  H2O	 Pressure   1.5 atm, phi 0.027
-  O2(g)            -5.83     -8.91   -3.08  O2
+  O2(g)            -6.37     -9.45   -3.08  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -2630,19 +2631,19 @@ H2O(g)             0.27   1.863e+00  0.023   9.730e-02   1.027e-01   5.386e-03
 ----------------------------Description of solution----------------------------
 
                                        pH  =   2.976      Charge balance
-                                       pe  =  16.311      Adjusted to redox equilibrium
-      Specific Conductance (uS/cm,  25oC)  = 393
-                          Density (g/cm3)  =   1.03147
+                                       pe  =  16.178      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm,  25°C)  = 384
+                          Density (g/cm³)  =   1.03147
                                Volume (L)  =   1.04041
-                        Viscosity (mPa s)  =   0.88750
+                        Viscosity (mPa s)  =   1.00471
                         Activity of water  =   0.972
                  Ionic strength (mol/kgw)  =   1.094e-03
                        Mass of water (kg)  =   9.981e-01
-                 Total alkalinity (eq/kg)  =   1.216e-09
+                 Total alkalinity (eq/kg)  =   1.215e-09
                        Total CO2 (mol/kg)  =   1.707e+00
-                         Temperature (oC)  =  25.00
+                         Temperature (°C)  =  25.00
                            Pressure (atm)  = 442.66
-                  Electrical balance (eq)  =  -1.214e-09
+                  Electrical balance (eq)  =  -1.213e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
                                Iterations  =  36 (137 overall)
                                   Total H  = 1.108071e+02
@@ -2651,32 +2652,32 @@ H2O(g)             0.27   1.863e+00  0.023   9.730e-02   1.027e-01   5.386e-03
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
    H+              1.094e-03   1.056e-03    -2.961    -2.976    -0.015      0.00
    OH-             1.395e-11   1.345e-11   -10.855   -10.871    -0.016     -2.66
    H2O             5.551e+01   9.718e-01     1.744    -0.012     0.000     17.73
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -129.969  -129.969     0.000     35.96
+   CH4             0.000e+00   0.000e+00  -128.900  -128.899     0.000     35.96
 C(4)          1.707e+00
    CO2             1.611e+00   1.611e+00     0.207     0.207     0.000     34.23
    (CO2)2          4.764e-02   4.765e-02    -1.322    -1.322     0.000     68.46
    HCO3-           1.094e-03   1.055e-03    -2.961    -2.977    -0.016     25.91
    CO3-2           8.669e-11   7.509e-11   -10.062   -10.124    -0.062     -0.24
 H(0)          0.000e+00
-   H2              0.000e+00   0.000e+00   -41.948   -41.948     0.000     28.42
-O(0)          2.454e-09
-   O2              1.227e-09   1.227e-09    -8.911    -8.911     0.000     29.83
+   H2              0.000e+00   0.000e+00   -41.680   -41.680     0.000     28.42
+O(0)          7.166e-10
+   O2              3.583e-10   3.584e-10    -9.446    -9.446     0.000     29.83
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K, 443 atm)
 
-  CH4(g)         -126.88   -129.97   -3.08  CH4
+  CH4(g)         -125.82   -128.90   -3.08  CH4
   CO2(g)            1.94      0.21   -1.74  CO2	 Pressure 440.8 atm, phi 0.199
-  H2(g)           -38.62    -41.95   -3.32  H2
+  H2(g)           -38.36    -41.68   -3.32  H2
   H2O(g)           -1.38     -0.01    1.36  H2O	 Pressure   1.9 atm, phi 0.023
-  O2(g)            -5.78     -8.91   -3.13  O2
+  O2(g)            -6.32     -9.45   -3.13  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -2731,17 +2732,17 @@ H2O(g)             0.37   2.361e+00  0.019   1.027e-01   1.071e-01   4.442e-03
 ----------------------------Description of solution----------------------------
 
                                        pH  =   2.945      Charge balance
-                                       pe  =  16.340      Adjusted to redox equilibrium
-      Specific Conductance (uS/cm,  25oC)  = 425
-                          Density (g/cm3)  =   1.03663
+                                       pe  =  16.206      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm,  25°C)  = 415
+                          Density (g/cm³)  =   1.03663
                                Volume (L)  =   1.03747
-                        Viscosity (mPa s)  =   0.88783
+                        Viscosity (mPa s)  =   1.00901
                         Activity of water  =   0.971
                  Ionic strength (mol/kgw)  =   1.176e-03
                        Mass of water (kg)  =   9.980e-01
-                 Total alkalinity (eq/kg)  =   1.216e-09
+                 Total alkalinity (eq/kg)  =   1.215e-09
                        Total CO2 (mol/kg)  =   1.762e+00
-                         Temperature (oC)  =  25.00
+                         Temperature (°C)  =  25.00
                            Pressure (atm)  = 558.75
                   Electrical balance (eq)  =  -1.213e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
@@ -2752,32 +2753,32 @@ H2O(g)             0.37   2.361e+00  0.019   1.027e-01   1.071e-01   4.442e-03
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
    H+              1.176e-03   1.135e-03    -2.930    -2.945    -0.015      0.00
    OH-             1.418e-11   1.366e-11   -10.848   -10.865    -0.016     -2.33
    H2O             5.551e+01   9.709e-01     1.744    -0.013     0.000     17.64
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -130.011  -130.011     0.000     36.07
+   CH4             0.000e+00   0.000e+00  -128.942  -128.941     0.000     36.07
 C(4)          1.762e+00
    CO2             1.660e+00   1.660e+00     0.220     0.220     0.000     34.18
    (CO2)2          5.057e-02   5.059e-02    -1.296    -1.296     0.000     68.35
    HCO3-           1.176e-03   1.133e-03    -2.930    -2.946    -0.016     26.21
    CO3-2           9.737e-11   8.398e-11   -10.012   -10.076    -0.064      0.59
 H(0)          0.000e+00
-   H2              0.000e+00   0.000e+00   -42.001   -42.001     0.000     28.38
-O(0)          2.455e-09
-   O2              1.227e-09   1.228e-09    -8.911    -8.911     0.000     29.70
+   H2              0.000e+00   0.000e+00   -41.733   -41.733     0.000     28.38
+O(0)          7.167e-10
+   O2              3.583e-10   3.584e-10    -9.446    -9.446     0.000     29.70
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K, 559 atm)
 
-  CH4(g)         -126.85   -130.01   -3.16  CH4
+  CH4(g)         -125.78   -128.94   -3.16  CH4
   CO2(g)            2.03      0.22   -1.81  CO2	 Pressure 556.4 atm, phi 0.191
-  H2(g)           -38.62    -42.00   -3.38  H2
+  H2(g)           -38.35    -41.73   -3.38  H2
   H2O(g)           -1.34     -0.01    1.33  H2O	 Pressure   2.4 atm, phi 0.019
-  O2(g)            -5.72     -8.91   -3.19  O2
+  O2(g)            -6.26     -9.45   -3.19  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -2832,19 +2833,19 @@ H2O(g)             0.47   2.960e+00  0.017   1.071e-01   1.103e-01   3.179e-03
 ----------------------------Description of solution----------------------------
 
                                        pH  =   2.909      Charge balance
-                                       pe  =  16.373      Adjusted to redox equilibrium
-      Specific Conductance (uS/cm,  25oC)  = 465
-                          Density (g/cm3)  =   1.04287
+                                       pe  =  16.239      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm,  25°C)  = 454
+                          Density (g/cm³)  =   1.04287
                                Volume (L)  =   1.03356
-                        Viscosity (mPa s)  =   0.88888
+                        Viscosity (mPa s)  =   1.01430
                         Activity of water  =   0.970
                  Ionic strength (mol/kgw)  =   1.280e-03
                        Mass of water (kg)  =   9.980e-01
-                 Total alkalinity (eq/kg)  =   1.216e-09
+                 Total alkalinity (eq/kg)  =   1.215e-09
                        Total CO2 (mol/kg)  =   1.818e+00
-                         Temperature (oC)  =  25.00
+                         Temperature (°C)  =  25.00
                            Pressure (atm)  = 705.72
-                  Electrical balance (eq)  =  -1.213e-09
+                  Electrical balance (eq)  =  -1.212e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
                                Iterations  =  37 (138 overall)
                                   Total H  = 1.107918e+02
@@ -2853,32 +2854,32 @@ H2O(g)             0.47   2.960e+00  0.017   1.071e-01   1.103e-01   3.179e-03
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
    H+              1.280e-03   1.234e-03    -2.893    -2.909    -0.016      0.00
    OH-             1.451e-11   1.395e-11   -10.838   -10.855    -0.017     -1.95
    H2O             5.551e+01   9.700e-01     1.744    -0.013     0.000     17.54
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -130.068  -130.068     0.000     36.18
+   CH4             0.000e+00   0.000e+00  -128.999  -128.998     0.000     36.18
 C(4)          1.818e+00
    CO2             1.710e+00   1.710e+00     0.233     0.233     0.000     34.11
    (CO2)2          5.365e-02   5.367e-02    -1.270    -1.270     0.000     68.22
    HCO3-           1.280e-03   1.232e-03    -2.893    -2.909    -0.017     26.56
    CO3-2           1.121e-10   9.622e-11    -9.950   -10.017    -0.066      1.56
 H(0)          0.000e+00
-   H2              0.000e+00   0.000e+00   -42.068   -42.068     0.000     28.34
-O(0)          2.455e-09
-   O2              1.227e-09   1.228e-09    -8.911    -8.911     0.000     29.55
+   H2              0.000e+00   0.000e+00   -41.800   -41.800     0.000     28.34
+O(0)          7.167e-10
+   O2              3.583e-10   3.585e-10    -9.446    -9.446     0.000     29.55
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K, 706 atm)
 
-  CH4(g)         -126.81   -130.07   -3.25  CH4
+  CH4(g)         -125.74   -129.00   -3.25  CH4
   CO2(g)            2.13      0.23   -1.89  CO2	 Pressure 702.8 atm, phi 0.191
-  H2(g)           -38.61    -42.07   -3.46  H2
+  H2(g)           -38.34    -41.80   -3.46  H2
   H2O(g)           -1.30     -0.01    1.28  H2O	 Pressure   3.0 atm, phi 0.017
-  O2(g)            -5.65     -8.91   -3.26  O2
+  O2(g)            -6.18     -9.45   -3.26  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -2933,53 +2934,53 @@ H2O(g)             0.56   3.666e+00  0.016   1.103e-01   1.118e-01   1.531e-03
 ----------------------------Description of solution----------------------------
 
                                        pH  =   2.866      Charge balance
-                                       pe  =  16.412      Adjusted to redox equilibrium
-      Specific Conductance (uS/cm,  25oC)  = 518
-                          Density (g/cm3)  =   1.05046
+                                       pe  =  16.278      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm,  25°C)  = 505
+                          Density (g/cm³)  =   1.05046
                                Volume (L)  =   1.02838
-                        Viscosity (mPa s)  =   0.89123
+                        Viscosity (mPa s)  =   1.02112
                         Activity of water  =   0.969
                  Ionic strength (mol/kgw)  =   1.414e-03
                        Mass of water (kg)  =   9.980e-01
                  Total alkalinity (eq/kg)  =   1.216e-09
                        Total CO2 (mol/kg)  =   1.873e+00
-                         Temperature (oC)  =  25.00
+                         Temperature (°C)  =  25.00
                            Pressure (atm)  = 893.08
-                  Electrical balance (eq)  =  -1.214e-09
+                  Electrical balance (eq)  =  -1.213e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  47 (148 overall)
+                               Iterations  =  46 (147 overall)
                                   Total H  = 1.107888e+02
                                   Total O  = 5.913372e+01
 
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
    H+              1.414e-03   1.361e-03    -2.849    -2.866    -0.017      0.00
    OH-             1.496e-11   1.436e-11   -10.825   -10.843    -0.018     -1.51
    H2O             5.551e+01   9.691e-01     1.744    -0.014     0.000     17.42
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -130.145  -130.145     0.000     36.31
+   CH4             0.000e+00   0.000e+00  -129.076  -129.076     0.000     36.31
 C(4)          1.873e+00
    CO2             1.759e+00   1.759e+00     0.245     0.245     0.000     34.03
    (CO2)2          5.677e-02   5.679e-02    -1.246    -1.246     0.000     68.06
    HCO3-           1.414e-03   1.359e-03    -2.849    -2.867    -0.017     26.97
    CO3-2           1.330e-10   1.135e-10    -9.876    -9.945    -0.069      2.69
 H(0)          0.000e+00
-   H2              0.000e+00   0.000e+00   -42.153   -42.153     0.000     28.28
-O(0)          2.455e-09
-   O2              1.227e-09   1.228e-09    -8.911    -8.911     0.000     29.38
+   H2              0.000e+00   0.000e+00   -41.886   -41.886     0.000     28.28
+O(0)          7.167e-10
+   O2              3.584e-10   3.585e-10    -9.446    -9.446     0.000     29.38
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K, 893 atm)
 
-  CH4(g)         -126.77   -130.14   -3.38  CH4
+  CH4(g)         -125.70   -129.08   -3.38  CH4
   CO2(g)            2.25      0.25   -2.01  CO2	 Pressure 889.4 atm, phi 0.201
-  H2(g)           -38.60    -42.15   -3.55  H2
+  H2(g)           -38.34    -41.89   -3.55  H2
   H2O(g)           -1.24     -0.01    1.23  H2O	 Pressure   3.7 atm, phi 0.016
-  O2(g)            -5.55     -8.91   -3.36  O2
+  O2(g)            -6.09     -9.45   -3.36  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -3034,53 +3035,53 @@ H2O(g)             0.65   4.478e+00  0.015   1.118e-01   1.112e-01  -5.962e-04
 ----------------------------Description of solution----------------------------
 
                                        pH  =   2.816      Charge balance
-                                       pe  =  16.457      Adjusted to redox equilibrium
-      Specific Conductance (uS/cm,  25oC)  = 587
-                          Density (g/cm3)  =   1.05981
+                                       pe  =  16.323      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm,  25°C)  = 572
+                          Density (g/cm³)  =   1.05981
                                Volume (L)  =   1.02144
-                        Viscosity (mPa s)  =   0.89590
+                        Viscosity (mPa s)  =   1.03051
                         Activity of water  =   0.968
                  Ionic strength (mol/kgw)  =   1.591e-03
                        Mass of water (kg)  =   9.980e-01
-                 Total alkalinity (eq/kg)  =   1.217e-09
+                 Total alkalinity (eq/kg)  =   1.216e-09
                        Total CO2 (mol/kg)  =   1.925e+00
-                         Temperature (oC)  =  25.00
+                         Temperature (°C)  =  25.00
                            Pressure (atm)  = 1134.73
                   Electrical balance (eq)  =  -1.214e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  57 (158 overall)
+                               Iterations  =  54 (155 overall)
                                   Total H  = 1.107900e+02
                                   Total O  = 5.923633e+01
 
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
    H+              1.591e-03   1.529e-03    -2.798    -2.816    -0.017      0.00
    OH-             1.558e-11   1.493e-11   -10.807   -10.826    -0.018     -0.99
    H2O             5.551e+01   9.683e-01     1.744    -0.014     0.000     17.26
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -130.250  -130.250     0.000     36.45
+   CH4             0.000e+00   0.000e+00  -129.181  -129.181     0.000     36.45
 C(4)          1.925e+00
    CO2             1.804e+00   1.804e+00     0.256     0.256     0.000     33.93
    (CO2)2          5.971e-02   5.974e-02    -1.224    -1.224     0.000     67.87
    HCO3-           1.591e-03   1.527e-03    -2.798    -2.816    -0.018     27.45
    CO3-2           1.638e-10   1.387e-10    -9.786    -9.858    -0.072      4.01
 H(0)          0.000e+00
-   H2              0.000e+00   0.000e+00   -42.263   -42.263     0.000     28.22
-O(0)          2.455e-09
-   O2              1.227e-09   1.228e-09    -8.911    -8.911     0.000     29.18
+   H2              0.000e+00   0.000e+00   -41.996   -41.995     0.000     28.22
+O(0)          7.167e-10
+   O2              3.584e-10   3.585e-10    -9.446    -9.446     0.000     29.18
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K, 1135 atm)
 
-  CH4(g)         -126.71   -130.25   -3.54  CH4
+  CH4(g)         -125.65   -129.18   -3.54  CH4
   CO2(g)            2.41      0.26   -2.15  CO2	 Pressure 1130.2 atm, phi 0.226
-  H2(g)           -38.59    -42.26   -3.67  H2
+  H2(g)           -38.33    -42.00   -3.67  H2
   H2O(g)           -1.17     -0.01    1.16  H2O	 Pressure   4.5 atm, phi 0.015
-  O2(g)            -5.43     -8.91   -3.48  O2
+  O2(g)            -5.97     -9.45   -3.48  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -3135,53 +3136,53 @@ H2O(g)             0.73   5.375e+00  0.016   1.112e-01   1.079e-01  -3.372e-03
 ----------------------------Description of solution----------------------------
 
                                        pH  =   2.756      Charge balance
-                                       pe  =  16.510      Adjusted to redox equilibrium
-      Specific Conductance (uS/cm,  25oC)  = 681
-                          Density (g/cm3)  =   1.07179
+                                       pe  =  16.377      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm,  25°C)  = 663
+                          Density (g/cm³)  =   1.07179
                                Volume (L)  =   1.01178
-                        Viscosity (mPa s)  =   0.90519
+                        Viscosity (mPa s)  =   1.04480
                         Activity of water  =   0.968
                  Ionic strength (mol/kgw)  =   1.831e-03
                        Mass of water (kg)  =   9.980e-01
-                 Total alkalinity (eq/kg)  =   1.217e-09
+                 Total alkalinity (eq/kg)  =   1.215e-09
                        Total CO2 (mol/kg)  =   1.966e+00
-                         Temperature (oC)  =  25.00
+                         Temperature (°C)  =  25.00
                            Pressure (atm)  = 1452.23
-                  Electrical balance (eq)  =  -1.215e-09
+                  Electrical balance (eq)  =  -1.213e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  66 (167 overall)
+                               Iterations  =  67 (168 overall)
                                   Total H  = 1.107967e+02
                                   Total O  = 5.932304e+01
 
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
    H+              1.831e-03   1.755e-03    -2.737    -2.756    -0.018      0.00
    OH-             1.644e-11   1.572e-11   -10.784   -10.804    -0.020     -0.40
    H2O             5.551e+01   9.676e-01     1.744    -0.014     0.000     17.07
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -130.396  -130.396     0.000     36.60
+   CH4             0.000e+00   0.000e+00  -129.327  -129.327     0.000     36.60
 C(4)          1.966e+00
    CO2             1.840e+00   1.841e+00     0.265     0.265     0.000     33.81
    (CO2)2          6.216e-02   6.218e-02    -1.207    -1.206     0.000     67.63
    HCO3-           1.831e-03   1.752e-03    -2.737    -2.756    -0.019     28.01
    CO3-2           2.117e-10   1.776e-10    -9.674    -9.751    -0.076      5.53
 H(0)          0.000e+00
-   H2              0.000e+00   0.000e+00   -42.408   -42.407     0.000     28.15
-O(0)          2.455e-09
-   O2              1.227e-09   1.228e-09    -8.911    -8.911     0.000     28.96
+   H2              0.000e+00   0.000e+00   -42.140   -42.140     0.000     28.15
+O(0)          7.167e-10
+   O2              3.583e-10   3.585e-10    -9.446    -9.446     0.000     28.96
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K, 1452 atm)
 
-  CH4(g)         -126.65   -130.40   -3.74  CH4
+  CH4(g)         -125.58   -129.33   -3.74  CH4
   CO2(g)            2.60      0.26   -2.34  CO2	 Pressure 1446.9 atm, phi 0.278
-  H2(g)           -38.58    -42.41   -3.83  H2
+  H2(g)           -38.31    -42.14   -3.83  H2
   H2O(g)           -1.08     -0.01    1.06  H2O	 Pressure   5.4 atm, phi 0.016
-  O2(g)            -5.27     -8.91   -3.64  O2
+  O2(g)            -5.81     -9.45   -3.64  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -3253,15 +3254,15 @@ H2O(g)            -0.92   1.216e-01  0.998   0.000e+00   4.591e-03   4.591e-03
 
                                        pH  =   6.632      Charge balance
                                        pe  =   9.262      Adjusted to redox equilibrium
-      Specific Conductance (uS/cm,  50oC)  = 0
-                          Density (g/cm3)  =   0.98799
+      Specific Conductance (µS/cm,  50°C)  = 0
+                          Density (g/cm³)  =   0.98799
                                Volume (L)  =   1.01207
                         Viscosity (mPa s)  =   0.54650
                         Activity of water  =   1.000
                  Ionic strength (mol/kgw)  =   2.341e-07
                        Mass of water (kg)  =   9.999e-01
                  Total alkalinity (eq/kg)  =   1.217e-09
-                         Temperature (oC)  =  50.00
+                         Temperature (°C)  =  50.00
                            Pressure (atm)  =  0.12
                   Electrical balance (eq)  =  -1.217e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.26
@@ -3272,7 +3273,7 @@ H2O(g)            -0.92   1.216e-01  0.998   0.000e+00   4.591e-03   4.591e-03
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
    OH-             2.347e-07   2.346e-07    -6.629    -6.630    -0.000     -3.83
    H+              2.335e-07   2.334e-07    -6.632    -6.632    -0.000      0.00
@@ -3337,17 +3338,17 @@ H2O(g)            -0.85   1.400e-01  0.872   4.591e-03   5.717e-03   1.126e-03
 ----------------------------Description of solution----------------------------
 
                                        pH  =   3.402      Charge balance
-                                       pe  =  12.491      Adjusted to redox equilibrium
-      Specific Conductance (uS/cm,  50oC)  = 205
-                          Density (g/cm3)  =   0.99137
+                                       pe  =  12.495      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm,  50°C)  = 205
+                          Density (g/cm³)  =   0.99137
                                Volume (L)  =   1.02222
-                        Viscosity (mPa s)  =   0.54698
+                        Viscosity (mPa s)  =   0.55428
                         Activity of water  =   0.995
                  Ionic strength (mol/kgw)  =   4.059e-04
                        Mass of water (kg)  =   9.999e-01
                  Total alkalinity (eq/kg)  =   1.216e-09
                        Total CO2 (mol/kg)  =   3.070e-01
-                         Temperature (oC)  =  50.00
+                         Temperature (°C)  =  50.00
                            Pressure (atm)  = 17.11
                   Electrical balance (eq)  =  -1.216e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
@@ -3358,32 +3359,32 @@ H2O(g)            -0.85   1.400e-01  0.872   4.591e-03   5.717e-03   1.126e-03
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
    H+              4.059e-04   3.965e-04    -3.392    -3.402    -0.010      0.00
    OH-             1.426e-10   1.392e-10    -9.846    -9.856    -0.011     -3.83
    H2O             5.551e+01   9.948e-01     1.744    -0.002     0.000     18.22
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -106.522  -106.522     0.000     37.34
+   CH4             0.000e+00   0.000e+00  -106.551  -106.551     0.000     37.34
 C(4)          3.070e-01
    CO2             2.998e-01   2.998e-01    -0.523    -0.523     0.000     35.64
    (CO2)2          3.375e-03   3.375e-03    -2.472    -2.472     0.000     71.28
    HCO3-           4.059e-04   3.963e-04    -3.392    -3.402    -0.010     25.62
    CO3-2           7.490e-11   6.807e-11   -10.126   -10.167    -0.042     -3.09
-H(0)          1.812e-35
-   H2              9.059e-36   9.060e-36   -35.043   -35.043     0.000     28.58
-O(0)          2.706e-15
-   O2              1.353e-15   1.353e-15   -14.869   -14.869     0.000     31.89
+H(0)          1.781e-35
+   H2              8.907e-36   8.908e-36   -35.050   -35.050     0.000     28.58
+O(0)          2.799e-15
+   O2              1.399e-15   1.400e-15   -14.854   -14.854     0.000     31.89
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(323 K,  17 atm)
 
-  CH4(g)         -103.55   -106.52   -2.97  CH4
+  CH4(g)         -103.58   -106.55   -2.97  CH4
   CO2(g)            1.20     -0.52   -1.72  CO2	 Pressure  17.0 atm, phi 0.928
-  H2(g)           -31.90    -35.04   -3.14  H2
+  H2(g)           -31.91    -35.05   -3.14  H2
   H2O(g)           -0.91     -0.00    0.91  H2O	 Pressure   0.1 atm, phi 0.872
-  O2(g)           -11.83    -14.87   -3.04  O2
+  O2(g)           -11.82    -14.85   -3.04  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -3432,53 +3433,53 @@ H2O(g)            -0.79   1.615e-01  0.761   5.717e-03   7.178e-03   1.461e-03
 ----------------------------Description of solution----------------------------
 
                                        pH  =   3.277      Charge balance
-                                       pe  =   2.472      Adjusted to redox equilibrium
-      Specific Conductance (uS/cm,  50oC)  = 270
-                          Density (g/cm3)  =   0.99409
+                                       pe  =   2.454      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm,  50°C)  = 269
+                          Density (g/cm³)  =   0.99409
                                Volume (L)  =   1.03007
-                        Viscosity (mPa s)  =   0.54734
+                        Viscosity (mPa s)  =   0.56005
                         Activity of water  =   0.991
                  Ionic strength (mol/kgw)  =   5.432e-04
                        Mass of water (kg)  =   9.999e-01
                  Total alkalinity (eq/kg)  =   1.216e-09
                        Total CO2 (mol/kg)  =   5.478e-01
-                         Temperature (oC)  =  50.00
+                         Temperature (°C)  =  50.00
                            Pressure (atm)  = 32.84
                   Electrical balance (eq)  =  -1.216e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  36
+                               Iterations  =  35
                                   Total H  = 1.109981e+02
                                   Total O  = 5.659456e+01
 
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
    H+              5.432e-04   5.288e-04    -3.265    -3.277    -0.012      0.00
    OH-             1.083e-10   1.053e-10    -9.965    -9.978    -0.012     -3.84
    H2O             5.551e+01   9.909e-01     1.744    -0.004     0.000     18.21
-C(-4)         7.379e-26
-   CH4             7.379e-26   7.379e-26   -25.132   -25.132     0.000     37.35
+C(-4)         1.040e-25
+   CH4             1.040e-25   1.040e-25   -24.983   -24.983     0.000     37.35
 C(4)          5.478e-01
    CO2             5.265e-01   5.265e-01    -0.279    -0.279     0.000     35.62
    (CO2)2          1.041e-02   1.041e-02    -1.983    -1.983     0.000     71.25
    HCO3-           5.432e-04   5.284e-04    -3.265    -3.277    -0.012     25.68
    CO3-2           7.726e-11   6.922e-11   -10.112   -10.160    -0.048     -2.93
-H(0)          3.456e-15
-   H2              1.728e-15   1.728e-15   -14.762   -14.762     0.000     28.57
+H(0)          3.765e-15
+   H2              1.883e-15   1.883e-15   -14.725   -14.725     0.000     28.57
 O(0)          0.000e+00
-   O2              0.000e+00   0.000e+00   -55.447   -55.447     0.000     31.85
+   O2              0.000e+00   0.000e+00   -55.521   -55.521     0.000     31.85
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(323 K,  33 atm)
 
-  CH4(g)          -22.15    -25.13   -2.98  CH4
+  CH4(g)          -22.00    -24.98   -2.98  CH4
   CO2(g)            1.45     -0.28   -1.73  CO2	 Pressure  32.7 atm, phi 0.864
-  H2(g)           -11.61    -14.76   -3.15  H2
+  H2(g)           -11.57    -14.73   -3.15  H2
   H2O(g)           -0.91     -0.00    0.91  H2O	 Pressure   0.2 atm, phi 0.761
-  O2(g)           -52.40    -55.45   -3.05  O2
+  O2(g)           -52.47    -55.52   -3.05  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -3527,53 +3528,53 @@ H2O(g)            -0.73   1.861e-01  0.665   7.178e-03   9.044e-03   1.866e-03
 ----------------------------Description of solution----------------------------
 
                                        pH  =   3.215      Charge balance
-                                       pe  =  12.788      Adjusted to redox equilibrium
-      Specific Conductance (uS/cm,  50oC)  = 308
-                          Density (g/cm3)  =   0.99620
+                                       pe  =   2.643      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm,  50°C)  = 307
+                          Density (g/cm³)  =   0.99620
                                Volume (L)  =   1.03584
-                        Viscosity (mPa s)  =   0.54765
+                        Viscosity (mPa s)  =   0.56436
                         Activity of water  =   0.988
                  Ionic strength (mol/kgw)  =   6.276e-04
                        Mass of water (kg)  =   9.998e-01
-                 Total alkalinity (eq/kg)  =   1.217e-09
+                 Total alkalinity (eq/kg)  =   1.216e-09
                        Total CO2 (mol/kg)  =   7.286e-01
-                         Temperature (oC)  =  50.00
+                         Temperature (°C)  =  50.00
                            Pressure (atm)  = 46.93
                   Electrical balance (eq)  =  -1.216e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  30
+                               Iterations  =  25
                                   Total H  = 1.109943e+02
                                   Total O  = 5.695410e+01
 
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
    H+              6.276e-04   6.099e-04    -3.202    -3.215    -0.012      0.00
    OH-             9.491e-11   9.211e-11   -10.023   -10.036    -0.013     -3.86
    H2O             5.551e+01   9.879e-01     1.744    -0.005     0.000     18.20
-C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -107.050  -107.050     0.000     37.36
+C(-4)         1.291e-26
+   CH4             1.291e-26   1.291e-26   -25.889   -25.889     0.000     37.36
 C(4)          7.286e-01
    CO2             6.920e-01   6.921e-01    -0.160    -0.160     0.000     35.61
    (CO2)2          1.798e-02   1.798e-02    -1.745    -1.745     0.000     71.22
    HCO3-           6.276e-04   6.094e-04    -3.202    -3.215    -0.013     25.74
    CO3-2           7.904e-11   7.026e-11   -10.102   -10.153    -0.051     -2.79
-H(0)          1.058e-35
-   H2              5.288e-36   5.289e-36   -35.277   -35.277     0.000     28.57
-O(0)          7.379e-15
-   O2              3.690e-15   3.690e-15   -14.433   -14.433     0.000     31.82
+H(0)          2.063e-15
+   H2              1.032e-15   1.032e-15   -14.986   -14.986     0.000     28.57
+O(0)          0.000e+00
+   O2              0.000e+00   0.000e+00   -55.013   -55.013     0.000     31.82
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(323 K,  47 atm)
 
-  CH4(g)         -104.06   -107.05   -2.99  CH4
+  CH4(g)          -22.90    -25.89   -2.99  CH4
   CO2(g)            1.58     -0.16   -1.74  CO2	 Pressure  46.7 atm, phi 0.809
-  H2(g)           -32.12    -35.28   -3.16  H2
+  H2(g)           -11.83    -14.99   -3.16  H2
   H2O(g)           -0.91     -0.01    0.90  H2O	 Pressure   0.2 atm, phi 0.665
-  O2(g)           -11.38    -14.43   -3.05  O2
+  O2(g)           -51.96    -55.01   -3.05  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -3622,53 +3623,53 @@ H2O(g)            -0.67   2.136e-01  0.583   9.044e-03   1.139e-02   2.342e-03
 ----------------------------Description of solution----------------------------
 
                                        pH  =   3.178      Charge balance
-                                       pe  =  12.809      Adjusted to redox equilibrium
-      Specific Conductance (uS/cm,  50oC)  = 333
-                          Density (g/cm3)  =   0.99780
+                                       pe  =  12.681      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm,  50°C)  = 330
+                          Density (g/cm³)  =   0.99780
                                Volume (L)  =   1.03988
-                        Viscosity (mPa s)  =   0.54791
+                        Viscosity (mPa s)  =   0.56749
                         Activity of water  =   0.986
                  Ionic strength (mol/kgw)  =   6.831e-04
                        Mass of water (kg)  =   9.998e-01
                  Total alkalinity (eq/kg)  =   1.217e-09
                        Total CO2 (mol/kg)  =   8.589e-01
-                         Temperature (oC)  =  50.00
+                         Temperature (°C)  =  50.00
                            Pressure (atm)  = 59.15
                   Electrical balance (eq)  =  -1.216e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  22
+                               Iterations  =  30
                                   Total H  = 1.109897e+02
                                   Total O  = 5.721235e+01
 
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
    H+              6.831e-04   6.630e-04    -3.166    -3.178    -0.013      0.00
    OH-             8.811e-11   8.541e-11   -10.055   -10.068    -0.014     -3.87
    H2O             5.551e+01   9.858e-01     1.744    -0.006     0.000     18.19
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -106.865  -106.865     0.000     37.37
+   CH4             0.000e+00   0.000e+00  -105.840  -105.840     0.000     37.37
 C(4)          8.589e-01
    CO2             8.091e-01   8.092e-01    -0.092    -0.092     0.000     35.60
    (CO2)2          2.458e-02   2.458e-02    -1.609    -1.609     0.000     71.19
    HCO3-           6.831e-04   6.625e-04    -3.166    -3.179    -0.013     25.79
    CO3-2           8.045e-11   7.117e-11   -10.094   -10.148    -0.053     -2.68
-H(0)          1.120e-35
-   H2              5.602e-36   5.603e-36   -35.252   -35.252     0.000     28.56
-O(0)          6.391e-15
-   O2              3.196e-15   3.196e-15   -14.495   -14.495     0.000     31.79
+H(0)          2.022e-35
+   H2              1.011e-35   1.011e-35   -34.995   -34.995     0.000     28.56
+O(0)          1.963e-15
+   O2              9.815e-16   9.816e-16   -15.008   -15.008     0.000     31.79
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(323 K,  59 atm)
 
-  CH4(g)         -103.87   -106.86   -2.99  CH4
+  CH4(g)         -102.84   -105.84   -2.99  CH4
   CO2(g)            1.65     -0.09   -1.74  CO2	 Pressure  58.9 atm, phi 0.763
-  H2(g)           -32.09    -35.25   -3.16  H2
+  H2(g)           -31.83    -35.00   -3.16  H2
   H2O(g)           -0.90     -0.01    0.90  H2O	 Pressure   0.2 atm, phi 0.583
-  O2(g)           -11.44    -14.50   -3.06  O2
+  O2(g)           -11.95    -15.01   -3.06  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -3717,17 +3718,17 @@ H2O(g)            -0.61   2.437e-01  0.514   1.139e-02   1.427e-02   2.881e-03
 ----------------------------Description of solution----------------------------
 
                                        pH  =   3.156      Charge balance
-                                       pe  =  12.907      Adjusted to redox equilibrium
-      Specific Conductance (uS/cm,  50oC)  = 349
-                          Density (g/cm3)  =   0.99898
+                                       pe  =  12.723      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm,  50°C)  = 346
+                          Density (g/cm³)  =   0.99898
                                Volume (L)  =   1.04261
-                        Viscosity (mPa s)  =   0.54813
+                        Viscosity (mPa s)  =   0.56971
                         Activity of water  =   0.984
                  Ionic strength (mol/kgw)  =   7.202e-04
                        Mass of water (kg)  =   9.997e-01
                  Total alkalinity (eq/kg)  =   1.217e-09
                        Total CO2 (mol/kg)  =   9.501e-01
-                         Temperature (oC)  =  50.00
+                         Temperature (°C)  =  50.00
                            Pressure (atm)  = 69.44
                   Electrical balance (eq)  =  -1.216e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
@@ -3738,32 +3739,32 @@ H2O(g)            -0.61   2.437e-01  0.514   1.139e-02   1.427e-02   2.881e-03
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
    H+              7.202e-04   6.986e-04    -3.143    -3.156    -0.013      0.00
    OH-             8.429e-11   8.164e-11   -10.074   -10.088    -0.014     -3.88
    H2O             5.551e+01   9.843e-01     1.744    -0.007     0.000     18.18
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -107.436  -107.436     0.000     37.37
+   CH4             0.000e+00   0.000e+00  -105.961  -105.961     0.000     37.37
 C(4)          9.501e-01
    CO2             8.899e-01   8.900e-01    -0.051    -0.051     0.000     35.58
    (CO2)2          2.973e-02   2.974e-02    -1.527    -1.527     0.000     71.17
    HCO3-           7.202e-04   6.979e-04    -3.143    -3.156    -0.014     25.83
    CO3-2           8.158e-11   7.195e-11   -10.088   -10.143    -0.055     -2.58
-H(0)          7.813e-36
-   H2              3.906e-36   3.907e-36   -35.408   -35.408     0.000     28.55
-O(0)          1.284e-14
-   O2              6.421e-15   6.422e-15   -14.192   -14.192     0.000     31.77
+H(0)          1.826e-35
+   H2              9.132e-36   9.134e-36   -35.039   -35.039     0.000     28.55
+O(0)          2.350e-15
+   O2              1.175e-15   1.175e-15   -14.930   -14.930     0.000     31.77
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(323 K,  69 atm)
 
-  CH4(g)         -104.43   -107.44   -3.00  CH4
+  CH4(g)         -102.96   -105.96   -3.00  CH4
   CO2(g)            1.70     -0.05   -1.75  CO2	 Pressure  69.2 atm, phi 0.724
-  H2(g)           -32.24    -35.41   -3.17  H2
+  H2(g)           -31.87    -35.04   -3.17  H2
   H2O(g)           -0.90     -0.01    0.90  H2O	 Pressure   0.2 atm, phi 0.514
-  O2(g)           -11.13    -14.19   -3.07  O2
+  O2(g)           -11.86    -14.93   -3.07  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -3812,17 +3813,17 @@ H2O(g)            -0.56   2.762e-01  0.456   1.427e-02   1.774e-02   3.477e-03
 ----------------------------Description of solution----------------------------
 
                                        pH  =   3.141      Charge balance
-                                       pe  =  12.977      Adjusted to redox equilibrium
-      Specific Conductance (uS/cm,  50oC)  = 359
-                          Density (g/cm3)  =   0.99985
+                                       pe  =  12.654      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm,  50°C)  = 357
+                          Density (g/cm³)  =   0.99985
                                Volume (L)  =   1.04438
-                        Viscosity (mPa s)  =   0.54831
+                        Viscosity (mPa s)  =   0.57126
                         Activity of water  =   0.983
                  Ionic strength (mol/kgw)  =   7.453e-04
                        Mass of water (kg)  =   9.997e-01
                  Total alkalinity (eq/kg)  =   1.221e-09
                        Total CO2 (mol/kg)  =   1.013e+00
-                         Temperature (oC)  =  50.00
+                         Temperature (°C)  =  50.00
                            Pressure (atm)  = 77.91
                   Electrical balance (eq)  =  -1.220e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
@@ -3833,32 +3834,32 @@ H2O(g)            -0.56   2.762e-01  0.456   1.427e-02   1.774e-02   3.477e-03
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
    H+              7.453e-04   7.226e-04    -3.128    -3.141    -0.013      0.00
    OH-             8.202e-11   7.941e-11   -10.086   -10.100    -0.014     -3.89
    H2O             5.551e+01   9.833e-01     1.744    -0.007     0.000     18.17
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -107.851  -107.851     0.000     37.38
+   CH4             0.000e+00   0.000e+00  -105.271  -105.271     0.000     37.38
 C(4)          1.013e+00
    CO2             9.448e-01   9.449e-01    -0.025    -0.025     0.000     35.58
    (CO2)2          3.351e-02   3.352e-02    -1.475    -1.475     0.000     71.15
    HCO3-           7.453e-04   7.219e-04    -3.128    -3.142    -0.014     25.86
    CO3-2           8.247e-11   7.259e-11   -10.084   -10.139    -0.055     -2.50
-H(0)          6.019e-36
-   H2              3.010e-36   3.010e-36   -35.521   -35.521     0.000     28.55
-O(0)          2.123e-14
-   O2              1.062e-14   1.062e-14   -13.974   -13.974     0.000     31.75
+H(0)          2.659e-35
+   H2              1.330e-35   1.330e-35   -34.876   -34.876     0.000     28.55
+O(0)          1.088e-15
+   O2              5.440e-16   5.441e-16   -15.264   -15.264     0.000     31.75
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(323 K,  78 atm)
 
-  CH4(g)         -104.84   -107.85   -3.01  CH4
+  CH4(g)         -102.26   -105.27   -3.01  CH4
   CO2(g)            1.73     -0.02   -1.76  CO2	 Pressure  77.6 atm, phi 0.693
-  H2(g)           -32.35    -35.52   -3.17  H2
+  H2(g)           -31.70    -34.88   -3.17  H2
   H2O(g)           -0.90     -0.01    0.89  H2O	 Pressure   0.3 atm, phi 0.456
-  O2(g)           -10.90    -13.97   -3.07  O2
+  O2(g)           -12.19    -15.26   -3.07  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -3907,53 +3908,53 @@ H2O(g)            -0.51   3.107e-01  0.407   1.774e-02   2.186e-02   4.119e-03
 ----------------------------Description of solution----------------------------
 
                                        pH  =   3.131      Charge balance
-                                       pe  =  13.010      Adjusted to redox equilibrium
-      Specific Conductance (uS/cm,  50oC)  = 367
-                          Density (g/cm3)  =   1.00049
+                                       pe  =   2.402      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm,  50°C)  = 364
+                          Density (g/cm³)  =   1.00049
                                Volume (L)  =   1.04551
-                        Viscosity (mPa s)  =   0.54846
+                        Viscosity (mPa s)  =   0.57234
                         Activity of water  =   0.983
                  Ionic strength (mol/kgw)  =   7.626e-04
                        Mass of water (kg)  =   9.996e-01
                  Total alkalinity (eq/kg)  =   1.221e-09
                        Total CO2 (mol/kg)  =   1.055e+00
-                         Temperature (oC)  =  50.00
+                         Temperature (°C)  =  50.00
                            Pressure (atm)  = 84.81
                   Electrical balance (eq)  =  -1.220e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  31
+                               Iterations  =  43
                                   Total H  = 1.109687e+02
                                   Total O  = 5.759384e+01
 
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
    H+              7.626e-04   7.391e-04    -3.118    -3.131    -0.014      0.00
    OH-             8.063e-11   7.803e-11   -10.094   -10.108    -0.014     -3.90
    H2O             5.551e+01   9.827e-01     1.744    -0.008     0.000     18.17
-C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -108.026  -108.026     0.000     37.38
+C(-4)         6.907e-24
+   CH4             6.907e-24   6.908e-24   -23.161   -23.161     0.000     37.38
 C(4)          1.055e+00
    CO2             9.820e-01   9.821e-01    -0.008    -0.008     0.000     35.57
    (CO2)2          3.620e-02   3.621e-02    -1.441    -1.441     0.000     71.14
    HCO3-           7.626e-04   7.384e-04    -3.118    -3.132    -0.014     25.88
    CO3-2           8.319e-11   7.312e-11   -10.080   -10.136    -0.056     -2.44
-H(0)          5.362e-36
-   H2              2.681e-36   2.682e-36   -35.572   -35.572     0.000     28.55
-O(0)          2.635e-14
-   O2              1.318e-14   1.318e-14   -13.880   -13.880     0.000     31.74
+H(0)          8.826e-15
+   H2              4.413e-15   4.414e-15   -14.355   -14.355     0.000     28.55
+O(0)          0.000e+00
+   O2              0.000e+00   0.000e+00   -56.313   -56.313     0.000     31.74
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(323 K,  85 atm)
 
-  CH4(g)         -105.02   -108.03   -3.01  CH4
+  CH4(g)          -20.15    -23.16   -3.01  CH4
   CO2(g)            1.75     -0.01   -1.76  CO2	 Pressure  84.5 atm, phi 0.668
-  H2(g)           -32.40    -35.57   -3.18  H2
+  H2(g)           -11.18    -14.36   -3.18  H2
   H2O(g)           -0.90     -0.01    0.89  H2O	 Pressure   0.3 atm, phi 0.407
-  O2(g)           -10.81    -13.88   -3.07  O2
+  O2(g)           -53.24    -56.31   -3.07  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -4002,53 +4003,53 @@ H2O(g)            -0.46   3.475e-01  0.365   2.186e-02   2.666e-02   4.799e-03
 ----------------------------Description of solution----------------------------
 
                                        pH  =   3.125      Charge balance
-                                       pe  =  13.026      Adjusted to redox equilibrium
-      Specific Conductance (uS/cm,  50oC)  = 372
-                          Density (g/cm3)  =   1.00098
+                                       pe  =  12.650      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm,  50°C)  = 369
+                          Density (g/cm³)  =   1.00098
                                Volume (L)  =   1.04621
-                        Viscosity (mPa s)  =   0.54858
+                        Viscosity (mPa s)  =   0.57310
                         Activity of water  =   0.982
                  Ionic strength (mol/kgw)  =   7.747e-04
                        Mass of water (kg)  =   9.995e-01
                  Total alkalinity (eq/kg)  =   1.221e-09
                        Total CO2 (mol/kg)  =   1.085e+00
-                         Temperature (oC)  =  50.00
+                         Temperature (°C)  =  50.00
                            Pressure (atm)  = 90.49
                   Electrical balance (eq)  =  -1.220e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  34
+                               Iterations  =  54
                                   Total H  = 1.109591e+02
                                   Total O  = 5.764790e+01
 
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
    H+              7.747e-04   7.507e-04    -3.111    -3.125    -0.014      0.00
    OH-             7.974e-11   7.715e-11   -10.098   -10.113    -0.014     -3.90
    H2O             5.551e+01   9.822e-01     1.744    -0.008     0.000     18.16
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -108.092  -108.092     0.000     37.38
+   CH4             0.000e+00   0.000e+00  -105.082  -105.082     0.000     37.38
 C(4)          1.085e+00
    CO2             1.008e+00   1.008e+00     0.003     0.003     0.000     35.56
    (CO2)2          3.812e-02   3.813e-02    -1.419    -1.419     0.000     71.12
    HCO3-           7.747e-04   7.500e-04    -3.111    -3.125    -0.014     25.90
    CO3-2           8.376e-11   7.356e-11   -10.077   -10.133    -0.056     -2.39
-H(0)          5.107e-36
-   H2              2.553e-36   2.554e-36   -35.593   -35.593     0.000     28.54
-O(0)          2.871e-14
-   O2              1.435e-14   1.436e-14   -13.843   -13.843     0.000     31.72
+H(0)          2.889e-35
+   H2              1.445e-35   1.445e-35   -34.840   -34.840     0.000     28.54
+O(0)          8.968e-16
+   O2              4.484e-16   4.485e-16   -15.348   -15.348     0.000     31.72
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(323 K,  90 atm)
 
-  CH4(g)         -105.08   -108.09   -3.01  CH4
+  CH4(g)         -102.07   -105.08   -3.01  CH4
   CO2(g)            1.77      0.00   -1.76  CO2	 Pressure  90.1 atm, phi 0.648
-  H2(g)           -32.41    -35.59   -3.18  H2
+  H2(g)           -31.66    -34.84   -3.18  H2
   H2O(g)           -0.90     -0.01    0.89  H2O	 Pressure   0.3 atm, phi 0.365
-  O2(g)           -10.77    -13.84   -3.08  O2
+  O2(g)           -12.27    -15.35   -3.08  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -4097,17 +4098,17 @@ H2O(g)            -0.41   3.869e-01  0.329   2.666e-02   3.217e-02   5.510e-03
 ----------------------------Description of solution----------------------------
 
                                        pH  =   3.120      Charge balance
-                                       pe  =  13.039      Adjusted to redox equilibrium
-      Specific Conductance (uS/cm,  50oC)  = 376
-                          Density (g/cm3)  =   1.00135
+                                       pe  =  12.901      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm,  50°C)  = 373
+                          Density (g/cm³)  =   1.00135
                                Volume (L)  =   1.04665
-                        Viscosity (mPa s)  =   0.54868
+                        Viscosity (mPa s)  =   0.57368
                         Activity of water  =   0.982
                  Ionic strength (mol/kgw)  =   7.838e-04
                        Mass of water (kg)  =   9.994e-01
                  Total alkalinity (eq/kg)  =   1.221e-09
                        Total CO2 (mol/kg)  =   1.106e+00
-                         Temperature (oC)  =  50.00
+                         Temperature (°C)  =  50.00
                            Pressure (atm)  = 95.32
                   Electrical balance (eq)  =  -1.220e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
@@ -4118,32 +4119,32 @@ H2O(g)            -0.41   3.869e-01  0.329   2.666e-02   3.217e-02   5.510e-03
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
    H+              7.838e-04   7.594e-04    -3.106    -3.120    -0.014      0.00
    OH-             7.914e-11   7.655e-11   -10.102   -10.116    -0.014     -3.91
    H2O             5.551e+01   9.819e-01     1.744    -0.008     0.000     18.16
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -108.154  -108.154     0.000     37.39
+   CH4             0.000e+00   0.000e+00  -107.050  -107.050     0.000     37.39
 C(4)          1.106e+00
    CO2             1.026e+00   1.026e+00     0.011     0.011     0.000     35.56
    (CO2)2          3.954e-02   3.955e-02    -1.403    -1.403     0.000     71.11
    HCO3-           7.838e-04   7.586e-04    -3.106    -3.120    -0.014     25.92
    CO3-2           8.424e-11   7.393e-11   -10.074   -10.131    -0.057     -2.34
-H(0)          4.890e-36
-   H2              2.445e-36   2.445e-36   -35.612   -35.612     0.000     28.54
-O(0)          3.099e-14
-   O2              1.550e-14   1.550e-14   -13.810   -13.810     0.000     31.71
+H(0)          9.229e-36
+   H2              4.615e-36   4.615e-36   -35.336   -35.336     0.000     28.54
+O(0)          8.699e-15
+   O2              4.350e-15   4.351e-15   -14.362   -14.361     0.000     31.71
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(323 K,  95 atm)
 
-  CH4(g)         -105.14   -108.15   -3.02  CH4
+  CH4(g)         -104.03   -107.05   -3.02  CH4
   CO2(g)            1.78      0.01   -1.77  CO2	 Pressure  94.9 atm, phi 0.630
-  H2(g)           -32.43    -35.61   -3.18  H2
+  H2(g)           -32.16    -35.34   -3.18  H2
   H2O(g)           -0.90     -0.01    0.89  H2O	 Pressure   0.4 atm, phi 0.329
-  O2(g)           -10.73    -13.81   -3.08  O2
+  O2(g)           -11.28    -14.36   -3.08  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -4192,17 +4193,17 @@ H2O(g)            -0.37   4.298e-01  0.297   3.217e-02   3.841e-02   6.243e-03
 ----------------------------Description of solution----------------------------
 
                                        pH  =   3.116      Charge balance
-                                       pe  =  13.045      Adjusted to redox equilibrium
-      Specific Conductance (uS/cm,  50oC)  = 379
-                          Density (g/cm3)  =   1.00168
+                                       pe  =  12.991      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm,  50°C)  = 376
+                          Density (g/cm³)  =   1.00168
                                Volume (L)  =   1.04693
-                        Viscosity (mPa s)  =   0.54877
+                        Viscosity (mPa s)  =   0.57414
                         Activity of water  =   0.982
                  Ionic strength (mol/kgw)  =   7.911e-04
                        Mass of water (kg)  =   9.993e-01
                  Total alkalinity (eq/kg)  =   1.221e-09
                        Total CO2 (mol/kg)  =   1.123e+00
-                         Temperature (oC)  =  50.00
+                         Temperature (°C)  =  50.00
                            Pressure (atm)  = 99.75
                   Electrical balance (eq)  =  -1.220e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
@@ -4213,32 +4214,32 @@ H2O(g)            -0.37   4.298e-01  0.297   3.217e-02   3.841e-02   6.243e-03
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
    H+              7.911e-04   7.664e-04    -3.102    -3.116    -0.014      0.00
    OH-             7.869e-11   7.611e-11   -10.104   -10.119    -0.014     -3.91
    H2O             5.551e+01   9.816e-01     1.744    -0.008     0.000     18.16
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -108.160  -108.159     0.000     37.39
+   CH4             0.000e+00   0.000e+00  -107.730  -107.730     0.000     37.39
 C(4)          1.123e+00
    CO2             1.041e+00   1.041e+00     0.017     0.017     0.000     35.55
    (CO2)2          4.066e-02   4.067e-02    -1.391    -1.391     0.000     71.10
    HCO3-           7.911e-04   7.656e-04    -3.102    -3.116    -0.014     25.94
    CO3-2           8.468e-11   7.427e-11   -10.072   -10.129    -0.057     -2.30
-H(0)          4.840e-36
-   H2              2.420e-36   2.420e-36   -35.616   -35.616     0.000     28.54
-O(0)          3.134e-14
-   O2              1.567e-14   1.567e-14   -13.805   -13.805     0.000     31.70
+H(0)          6.199e-36
+   H2              3.100e-36   3.100e-36   -35.509   -35.509     0.000     28.54
+O(0)          1.910e-14
+   O2              9.552e-15   9.553e-15   -14.020   -14.020     0.000     31.70
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(323 K, 100 atm)
 
-  CH4(g)         -105.14   -108.16   -3.02  CH4
+  CH4(g)         -104.71   -107.73   -3.02  CH4
   CO2(g)            1.79      0.02   -1.77  CO2	 Pressure  99.3 atm, phi 0.615
-  H2(g)           -32.43    -35.62   -3.18  H2
+  H2(g)           -32.33    -35.51   -3.18  H2
   H2O(g)           -0.89     -0.01    0.89  H2O	 Pressure   0.4 atm, phi 0.297
-  O2(g)           -10.72    -13.80   -3.08  O2
+  O2(g)           -10.94    -14.02   -3.08  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -4287,17 +4288,17 @@ H2O(g)            -0.32   4.775e-01  0.268   3.841e-02   4.540e-02   6.987e-03
 ----------------------------Description of solution----------------------------
 
                                        pH  =   3.112      Charge balance
-                                       pe  =  13.061      Adjusted to redox equilibrium
-      Specific Conductance (uS/cm,  50oC)  = 382
-                          Density (g/cm3)  =   1.00199
+                                       pe  =  12.971      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm,  50°C)  = 379
+                          Density (g/cm³)  =   1.00199
                                Volume (L)  =   1.04712
-                        Viscosity (mPa s)  =   0.54887
+                        Viscosity (mPa s)  =   0.57456
                         Activity of water  =   0.981
                  Ionic strength (mol/kgw)  =   7.977e-04
                        Mass of water (kg)  =   9.992e-01
                  Total alkalinity (eq/kg)  =   1.221e-09
                        Total CO2 (mol/kg)  =   1.137e+00
-                         Temperature (oC)  =  50.00
+                         Temperature (°C)  =  50.00
                            Pressure (atm)  = 104.21
                   Electrical balance (eq)  =  -1.220e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
@@ -4308,32 +4309,32 @@ H2O(g)            -0.32   4.775e-01  0.268   3.841e-02   4.540e-02   6.987e-03
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
    H+              7.977e-04   7.726e-04    -3.098    -3.112    -0.014      0.00
    OH-             7.834e-11   7.576e-11   -10.106   -10.121    -0.015     -3.92
    H2O             5.551e+01   9.814e-01     1.744    -0.008     0.000     18.15
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -108.258  -108.258     0.000     37.39
+   CH4             0.000e+00   0.000e+00  -107.544  -107.544     0.000     37.39
 C(4)          1.137e+00
    CO2             1.053e+00   1.053e+00     0.023     0.023     0.000     35.55
    (CO2)2          4.165e-02   4.166e-02    -1.380    -1.380     0.000     71.09
    HCO3-           7.977e-04   7.718e-04    -3.098    -3.112    -0.014     25.96
    CO3-2           8.511e-11   7.462e-11   -10.070   -10.127    -0.057     -2.26
-H(0)          4.546e-36
-   H2              2.273e-36   2.273e-36   -35.643   -35.643     0.000     28.54
-O(0)          3.520e-14
-   O2              1.760e-14   1.760e-14   -13.754   -13.754     0.000     31.69
+H(0)          6.854e-36
+   H2              3.427e-36   3.428e-36   -35.465   -35.465     0.000     28.54
+O(0)          1.548e-14
+   O2              7.742e-15   7.744e-15   -14.111   -14.111     0.000     31.69
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(323 K, 104 atm)
 
-  CH4(g)         -105.23   -108.26   -3.02  CH4
+  CH4(g)         -104.52   -107.54   -3.02  CH4
   CO2(g)            1.79      0.02   -1.77  CO2	 Pressure 103.7 atm, phi 0.599
-  H2(g)           -32.46    -35.64   -3.18  H2
+  H2(g)           -32.28    -35.47   -3.18  H2
   H2O(g)           -0.89     -0.01    0.89  H2O	 Pressure   0.5 atm, phi 0.268
-  O2(g)           -10.67    -13.75   -3.08  O2
+  O2(g)           -11.03    -14.11   -3.08  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -4382,53 +4383,53 @@ H2O(g)            -0.27   5.320e-01  0.241   4.540e-02   5.313e-02   7.732e-03
 ----------------------------Description of solution----------------------------
 
                                        pH  =   3.109      Charge balance
-                                       pe  =  13.069      Adjusted to redox equilibrium
-      Specific Conductance (uS/cm,  50oC)  = 385
-                          Density (g/cm3)  =   1.00231
+                                       pe  =  12.832      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm,  50°C)  = 381
+                          Density (g/cm³)  =   1.00231
                                Volume (L)  =   1.04725
-                        Viscosity (mPa s)  =   0.54897
+                        Viscosity (mPa s)  =   0.57497
                         Activity of water  =   0.981
                  Ionic strength (mol/kgw)  =   8.043e-04
                        Mass of water (kg)  =   9.990e-01
                  Total alkalinity (eq/kg)  =   1.221e-09
                        Total CO2 (mol/kg)  =   1.151e+00
-                         Temperature (oC)  =  50.00
+                         Temperature (°C)  =  50.00
                            Pressure (atm)  = 109.16
                   Electrical balance (eq)  =  -1.220e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  33
+                               Iterations  =  37
                                   Total H  = 1.109062e+02
                                   Total O  = 5.775348e+01
 
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
    H+              8.043e-04   7.789e-04    -3.095    -3.109    -0.014      0.00
    OH-             7.802e-11   7.544e-11   -10.108   -10.122    -0.015     -3.92
    H2O             5.551e+01   9.811e-01     1.744    -0.008     0.000     18.15
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -108.292  -108.292     0.000     37.39
+   CH4             0.000e+00   0.000e+00  -106.401  -106.401     0.000     37.39
 C(4)          1.151e+00
    CO2             1.065e+00   1.065e+00     0.027     0.028     0.000     35.54
    (CO2)2          4.261e-02   4.262e-02    -1.371    -1.370     0.000     71.08
    HCO3-           8.043e-04   7.781e-04    -3.095    -3.109    -0.014     25.97
    CO3-2           8.560e-11   7.500e-11   -10.068   -10.125    -0.057     -2.22
-H(0)          4.428e-36
-   H2              2.214e-36   2.214e-36   -35.655   -35.655     0.000     28.54
-O(0)          3.672e-14
-   O2              1.836e-14   1.836e-14   -13.736   -13.736     0.000     31.68
+H(0)          1.315e-35
+   H2              6.574e-36   6.575e-36   -35.182   -35.182     0.000     28.54
+O(0)          4.165e-15
+   O2              2.083e-15   2.083e-15   -14.681   -14.681     0.000     31.68
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(323 K, 109 atm)
 
-  CH4(g)         -105.27   -108.29   -3.03  CH4
+  CH4(g)         -103.38   -106.40   -3.03  CH4
   CO2(g)            1.80      0.03   -1.77  CO2	 Pressure 108.6 atm, phi 0.583
-  H2(g)           -32.47    -35.65   -3.19  H2
+  H2(g)           -32.00    -35.18   -3.19  H2
   H2O(g)           -0.89     -0.01    0.88  H2O	 Pressure   0.5 atm, phi 0.241
-  O2(g)           -10.65    -13.74   -3.09  O2
+  O2(g)           -11.60    -14.68   -3.09  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -4477,17 +4478,17 @@ H2O(g)            -0.22   5.960e-01  0.216   5.313e-02   6.160e-02   8.464e-03
 ----------------------------Description of solution----------------------------
 
                                        pH  =   3.105      Charge balance
-                                       pe  =  13.064      Adjusted to redox equilibrium
-      Specific Conductance (uS/cm,  50oC)  = 388
-                          Density (g/cm3)  =   1.00268
+                                       pe  =  12.852      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm,  50°C)  = 384
+                          Density (g/cm³)  =   1.00268
                                Volume (L)  =   1.04734
-                        Viscosity (mPa s)  =   0.54910
+                        Viscosity (mPa s)  =   0.57542
                         Activity of water  =   0.981
                  Ionic strength (mol/kgw)  =   8.115e-04
                        Mass of water (kg)  =   9.989e-01
                  Total alkalinity (eq/kg)  =   1.222e-09
                        Total CO2 (mol/kg)  =   1.166e+00
-                         Temperature (oC)  =  50.00
+                         Temperature (°C)  =  50.00
                            Pressure (atm)  = 115.10
                   Electrical balance (eq)  =  -1.220e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
@@ -4498,32 +4499,32 @@ H2O(g)            -0.22   5.960e-01  0.216   5.313e-02   6.160e-02   8.464e-03
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
    H+              8.115e-04   7.858e-04    -3.091    -3.105    -0.014      0.00
    OH-             7.771e-11   7.513e-11   -10.110   -10.124    -0.015     -3.93
    H2O             5.551e+01   9.809e-01     1.744    -0.008     0.000     18.14
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -108.222  -108.222     0.000     37.40
+   CH4             0.000e+00   0.000e+00  -106.526  -106.526     0.000     37.40
 C(4)          1.166e+00
    CO2             1.078e+00   1.078e+00     0.033     0.033     0.000     35.54
    (CO2)2          4.362e-02   4.363e-02    -1.360    -1.360     0.000     71.07
    HCO3-           8.115e-04   7.850e-04    -3.091    -3.105    -0.014     25.99
    CO3-2           8.617e-11   7.547e-11   -10.065   -10.122    -0.058     -2.16
-H(0)          4.577e-36
-   H2              2.289e-36   2.289e-36   -35.640   -35.640     0.000     28.53
-O(0)          3.395e-14
-   O2              1.698e-14   1.698e-14   -13.770   -13.770     0.000     31.67
+H(0)          1.215e-35
+   H2              6.074e-36   6.075e-36   -35.217   -35.216     0.000     28.53
+O(0)          4.819e-15
+   O2              2.410e-15   2.410e-15   -14.618   -14.618     0.000     31.67
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(323 K, 115 atm)
 
-  CH4(g)         -105.19   -108.22   -3.03  CH4
+  CH4(g)         -103.50   -106.53   -3.03  CH4
   CO2(g)            1.81      0.03   -1.78  CO2	 Pressure 114.5 atm, phi 0.564
-  H2(g)           -32.45    -35.64   -3.19  H2
+  H2(g)           -32.03    -35.22   -3.19  H2
   H2O(g)           -0.89     -0.01    0.88  H2O	 Pressure   0.6 atm, phi 0.216
-  O2(g)           -10.68    -13.77   -3.09  O2
+  O2(g)           -11.53    -14.62   -3.09  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -4572,17 +4573,17 @@ H2O(g)            -0.17   6.730e-01  0.192   6.160e-02   7.077e-02   9.169e-03
 ----------------------------Description of solution----------------------------
 
                                        pH  =   3.100      Charge balance
-                                       pe  =  13.068      Adjusted to redox equilibrium
-      Specific Conductance (uS/cm,  50oC)  = 391
-                          Density (g/cm3)  =   1.00313
+                                       pe  =  12.941      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm,  50°C)  = 388
+                          Density (g/cm³)  =   1.00313
                                Volume (L)  =   1.04741
-                        Viscosity (mPa s)  =   0.54926
+                        Viscosity (mPa s)  =   0.57595
                         Activity of water  =   0.981
                  Ionic strength (mol/kgw)  =   8.198e-04
                        Mass of water (kg)  =   9.987e-01
                  Total alkalinity (eq/kg)  =   1.221e-09
                        Total CO2 (mol/kg)  =   1.182e+00
-                         Temperature (oC)  =  50.00
+                         Temperature (°C)  =  50.00
                            Pressure (atm)  = 122.58
                   Electrical balance (eq)  =  -1.220e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
@@ -4593,32 +4594,32 @@ H2O(g)            -0.17   6.730e-01  0.192   6.160e-02   7.077e-02   9.169e-03
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
    H+              8.198e-04   7.938e-04    -3.086    -3.100    -0.014      0.00
    OH-             7.740e-11   7.482e-11   -10.111   -10.126    -0.015     -3.93
    H2O             5.551e+01   9.806e-01     1.744    -0.008     0.000     18.14
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -108.217  -108.216     0.000     37.40
+   CH4             0.000e+00   0.000e+00  -107.201  -107.201     0.000     37.40
 C(4)          1.182e+00
    CO2             1.092e+00   1.092e+00     0.038     0.038     0.000     35.53
    (CO2)2          4.476e-02   4.477e-02    -1.349    -1.349     0.000     71.05
    HCO3-           8.198e-04   7.930e-04    -3.086    -3.101    -0.014     26.02
    CO3-2           8.689e-11   7.606e-11   -10.061   -10.119    -0.058     -2.10
-H(0)          4.551e-36
-   H2              2.275e-36   2.276e-36   -35.643   -35.643     0.000     28.53
-O(0)          3.382e-14
-   O2              1.691e-14   1.691e-14   -13.772   -13.772     0.000     31.65
+H(0)          8.166e-36
+   H2              4.083e-36   4.084e-36   -35.389   -35.389     0.000     28.53
+O(0)          1.051e-14
+   O2              5.253e-15   5.254e-15   -14.280   -14.280     0.000     31.65
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(323 K, 123 atm)
 
-  CH4(g)         -105.18   -108.22   -3.03  CH4
+  CH4(g)         -104.17   -107.20   -3.03  CH4
   CO2(g)            1.82      0.04   -1.78  CO2	 Pressure 121.9 atm, phi 0.542
-  H2(g)           -32.45    -35.64   -3.19  H2
+  H2(g)           -32.20    -35.39   -3.19  H2
   H2O(g)           -0.89     -0.01    0.88  H2O	 Pressure   0.7 atm, phi 0.192
-  O2(g)           -10.68    -13.77   -3.09  O2
+  O2(g)           -11.19    -14.28   -3.09  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -4667,17 +4668,17 @@ H2O(g)            -0.12   7.673e-01  0.170   7.077e-02   8.060e-02   9.828e-03
 ----------------------------Description of solution----------------------------
 
                                        pH  =   3.095      Charge balance
-                                       pe  =  13.123      Adjusted to redox equilibrium
-      Specific Conductance (uS/cm,  50oC)  = 396
-                          Density (g/cm3)  =   1.00368
+                                       pe  =  13.004      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm,  50°C)  = 392
+                          Density (g/cm³)  =   1.00368
                                Volume (L)  =   1.04745
-                        Viscosity (mPa s)  =   0.54946
+                        Viscosity (mPa s)  =   0.57656
                         Activity of water  =   0.980
                  Ionic strength (mol/kgw)  =   8.298e-04
                        Mass of water (kg)  =   9.985e-01
                  Total alkalinity (eq/kg)  =   1.222e-09
                        Total CO2 (mol/kg)  =   1.201e+00
-                         Temperature (oC)  =  50.00
+                         Temperature (°C)  =  50.00
                            Pressure (atm)  = 132.16
                   Electrical balance (eq)  =  -1.220e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
@@ -4688,32 +4689,32 @@ H2O(g)            -0.12   7.673e-01  0.170   7.077e-02   8.060e-02   9.828e-03
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
    H+              8.298e-04   8.033e-04    -3.081    -3.095    -0.014      0.00
    OH-             7.709e-11   7.451e-11   -10.113   -10.128    -0.015     -3.94
    H2O             5.551e+01   9.804e-01     1.744    -0.009     0.000     18.13
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -108.618  -108.618     0.000     37.41
+   CH4             0.000e+00   0.000e+00  -107.663  -107.662     0.000     37.41
 C(4)          1.201e+00
    CO2             1.108e+00   1.108e+00     0.044     0.044     0.000     35.52
    (CO2)2          4.606e-02   4.607e-02    -1.337    -1.337     0.000     71.03
    HCO3-           8.298e-04   8.024e-04    -3.081    -3.096    -0.015     26.06
    CO3-2           8.782e-11   7.681e-11   -10.056   -10.115    -0.058     -2.01
-H(0)          3.575e-36
-   H2              1.787e-36   1.788e-36   -35.748   -35.748     0.000     28.53
-O(0)          5.376e-14
-   O2              2.688e-14   2.688e-14   -13.571   -13.571     0.000     31.63
+H(0)          6.194e-36
+   H2              3.097e-36   3.098e-36   -35.509   -35.509     0.000     28.53
+O(0)          1.790e-14
+   O2              8.951e-15   8.953e-15   -14.048   -14.048     0.000     31.63
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(323 K, 132 atm)
 
-  CH4(g)         -105.58   -108.62   -3.04  CH4
+  CH4(g)         -104.62   -107.66   -3.04  CH4
   CO2(g)            1.83      0.04   -1.79  CO2	 Pressure 131.4 atm, phi 0.516
-  H2(g)           -32.55    -35.75   -3.20  H2
+  H2(g)           -32.31    -35.51   -3.20  H2
   H2O(g)           -0.89     -0.01    0.88  H2O	 Pressure   0.8 atm, phi 0.170
-  O2(g)           -10.47    -13.57   -3.10  O2
+  O2(g)           -10.95    -14.05   -3.10  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -4762,17 +4763,17 @@ H2O(g)            -0.05   8.845e-01  0.148   8.060e-02   9.102e-02   1.042e-02
 ----------------------------Description of solution----------------------------
 
                                        pH  =   3.089      Charge balance
-                                       pe  =  13.132      Adjusted to redox equilibrium
-      Specific Conductance (uS/cm,  50oC)  = 401
-                          Density (g/cm3)  =   1.00438
+                                       pe  =  13.053      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm,  50°C)  = 398
+                          Density (g/cm³)  =   1.00438
                                Volume (L)  =   1.04745
-                        Viscosity (mPa s)  =   0.54972
+                        Viscosity (mPa s)  =   0.57730
                         Activity of water  =   0.980
                  Ionic strength (mol/kgw)  =   8.417e-04
                        Mass of water (kg)  =   9.983e-01
                  Total alkalinity (eq/kg)  =   1.222e-09
                        Total CO2 (mol/kg)  =   1.221e+00
-                         Temperature (oC)  =  50.00
+                         Temperature (°C)  =  50.00
                            Pressure (atm)  = 144.52
                   Electrical balance (eq)  =  -1.220e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
@@ -4783,32 +4784,32 @@ H2O(g)            -0.05   8.845e-01  0.148   8.060e-02   9.102e-02   1.042e-02
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
    H+              8.417e-04   8.147e-04    -3.075    -3.089    -0.014      0.00
    OH-             7.679e-11   7.420e-11   -10.115   -10.130    -0.015     -3.96
    H2O             5.551e+01   9.800e-01     1.744    -0.009     0.000     18.12
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -108.636  -108.636     0.000     37.41
+   CH4             0.000e+00   0.000e+00  -108.005  -108.005     0.000     37.41
 C(4)          1.221e+00
    CO2             1.125e+00   1.126e+00     0.051     0.051     0.000     35.50
    (CO2)2          4.756e-02   4.757e-02    -1.323    -1.323     0.000     71.01
    HCO3-           8.417e-04   8.138e-04    -3.075    -3.089    -0.015     26.10
    CO3-2           8.902e-11   7.780e-11   -10.051   -10.109    -0.059     -1.91
-H(0)          3.491e-36
-   H2              1.746e-36   1.746e-36   -35.758   -35.758     0.000     28.52
-O(0)          5.496e-14
-   O2              2.748e-14   2.749e-14   -13.561   -13.561     0.000     31.61
+H(0)          5.019e-36
+   H2              2.510e-36   2.510e-36   -35.600   -35.600     0.000     28.52
+O(0)          2.659e-14
+   O2              1.330e-14   1.330e-14   -13.876   -13.876     0.000     31.61
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(323 K, 145 atm)
 
-  CH4(g)         -105.59   -108.64   -3.05  CH4
+  CH4(g)         -104.96   -108.01   -3.05  CH4
   CO2(g)            1.85      0.05   -1.79  CO2	 Pressure 143.6 atm, phi 0.488
-  H2(g)           -32.55    -35.76   -3.20  H2
+  H2(g)           -32.40    -35.60   -3.20  H2
   H2O(g)           -0.88     -0.01    0.87  H2O	 Pressure   0.9 atm, phi 0.148
-  O2(g)           -10.46    -13.56   -3.10  O2
+  O2(g)           -10.77    -13.88   -3.10  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -4857,17 +4858,17 @@ H2O(g)             0.01   1.031e+00  0.129   9.102e-02   1.020e-01   1.094e-02
 ----------------------------Description of solution----------------------------
 
                                        pH  =   3.082      Charge balance
-                                       pe  =  13.118      Adjusted to redox equilibrium
-      Specific Conductance (uS/cm,  50oC)  = 408
-                          Density (g/cm3)  =   1.00524
+                                       pe  =  12.930      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm,  50°C)  = 404
+                          Density (g/cm³)  =   1.00524
                                Volume (L)  =   1.04738
-                        Viscosity (mPa s)  =   0.55006
+                        Viscosity (mPa s)  =   0.57819
                         Activity of water  =   0.980
                  Ionic strength (mol/kgw)  =   8.561e-04
                        Mass of water (kg)  =   9.981e-01
                  Total alkalinity (eq/kg)  =   1.218e-09
                        Total CO2 (mol/kg)  =   1.245e+00
-                         Temperature (oC)  =  50.00
+                         Temperature (°C)  =  50.00
                            Pressure (atm)  = 160.38
                   Electrical balance (eq)  =  -1.216e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
@@ -4878,32 +4879,32 @@ H2O(g)             0.01   1.031e+00  0.129   9.102e-02   1.020e-01   1.094e-02
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
    H+              8.561e-04   8.285e-04    -3.067    -3.082    -0.014      0.00
    OH-             7.651e-11   7.391e-11   -10.116   -10.131    -0.015     -3.97
    H2O             5.551e+01   9.797e-01     1.744    -0.009     0.000     18.11
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -108.474  -108.474     0.000     37.42
+   CH4             0.000e+00   0.000e+00  -106.970  -106.970     0.000     37.42
 C(4)          1.245e+00
    CO2             1.146e+00   1.146e+00     0.059     0.059     0.000     35.49
    (CO2)2          4.929e-02   4.930e-02    -1.307    -1.307     0.000     70.97
    HCO3-           8.561e-04   8.276e-04    -3.067    -3.082    -0.015     26.16
    CO3-2           9.056e-11   7.907e-11   -10.043   -10.102    -0.059     -1.77
-H(0)          3.772e-36
-   H2              1.886e-36   1.886e-36   -35.724   -35.724     0.000     28.51
-O(0)          4.561e-14
-   O2              2.280e-14   2.281e-14   -13.642   -13.642     0.000     31.58
+H(0)          8.964e-36
+   H2              4.482e-36   4.483e-36   -35.349   -35.348     0.000     28.51
+O(0)          8.076e-15
+   O2              4.038e-15   4.039e-15   -14.394   -14.394     0.000     31.58
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(323 K, 160 atm)
 
-  CH4(g)         -105.42   -108.47   -3.06  CH4
+  CH4(g)         -103.91   -106.97   -3.06  CH4
   CO2(g)            1.86      0.06   -1.80  CO2	 Pressure 159.3 atm, phi 0.457
-  H2(g)           -32.51    -35.72   -3.21  H2
+  H2(g)           -32.14    -35.35   -3.21  H2
   H2O(g)           -0.88     -0.01    0.87  H2O	 Pressure   1.0 atm, phi 0.129
-  O2(g)           -10.53    -13.64   -3.11  O2
+  O2(g)           -11.28    -14.39   -3.11  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -4952,17 +4953,17 @@ H2O(g)             0.08   1.215e+00  0.111   1.020e-01   1.133e-01   1.134e-02
 ----------------------------Description of solution----------------------------
 
                                        pH  =   3.073      Charge balance
-                                       pe  =  13.159      Adjusted to redox equilibrium
-      Specific Conductance (uS/cm,  50oC)  = 416
-                          Density (g/cm3)  =   1.00631
+                                       pe  =  12.959      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm,  50°C)  = 412
+                          Density (g/cm³)  =   1.00631
                                Volume (L)  =   1.04724
-                        Viscosity (mPa s)  =   0.55049
+                        Viscosity (mPa s)  =   0.57925
                         Activity of water  =   0.979
                  Ionic strength (mol/kgw)  =   8.735e-04
                        Mass of water (kg)  =   9.979e-01
                  Total alkalinity (eq/kg)  =   1.218e-09
                        Total CO2 (mol/kg)  =   1.272e+00
-                         Temperature (oC)  =  50.00
+                         Temperature (°C)  =  50.00
                            Pressure (atm)  = 180.60
                   Electrical balance (eq)  =  -1.216e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
@@ -4973,32 +4974,32 @@ H2O(g)             0.08   1.215e+00  0.111   1.020e-01   1.133e-01   1.134e-02
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
    H+              8.735e-04   8.451e-04    -3.059    -3.073    -0.014      0.00
    OH-             7.627e-11   7.366e-11   -10.118   -10.133    -0.015     -3.99
    H2O             5.551e+01   9.792e-01     1.744    -0.009     0.000     18.09
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -108.733  -108.733     0.000     37.43
+   CH4             0.000e+00   0.000e+00  -107.134  -107.134     0.000     37.43
 C(4)          1.272e+00
    CO2             1.169e+00   1.169e+00     0.068     0.068     0.000     35.47
    (CO2)2          5.130e-02   5.131e-02    -1.290    -1.290     0.000     70.93
    HCO3-           8.735e-04   8.441e-04    -3.059    -3.074    -0.015     26.23
    CO3-2           9.255e-11   8.072e-11   -10.034   -10.093    -0.059     -1.59
-H(0)          3.186e-36
-   H2              1.593e-36   1.593e-36   -35.798   -35.798     0.000     28.51
-O(0)          6.139e-14
-   O2              3.069e-14   3.070e-14   -13.513   -13.513     0.000     31.53
+H(0)          7.998e-36
+   H2              3.999e-36   4.000e-36   -35.398   -35.398     0.000     28.51
+O(0)          9.740e-15
+   O2              4.870e-15   4.871e-15   -14.312   -14.312     0.000     31.53
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(323 K, 181 atm)
 
-  CH4(g)         -105.66   -108.73   -3.07  CH4
+  CH4(g)         -104.06   -107.13   -3.07  CH4
   CO2(g)            1.88      0.07   -1.82  CO2	 Pressure 179.4 atm, phi 0.426
-  H2(g)           -32.58    -35.80   -3.22  H2
+  H2(g)           -32.18    -35.40   -3.22  H2
   H2O(g)           -0.87     -0.01    0.86  H2O	 Pressure   1.2 atm, phi 0.111
-  O2(g)           -10.39    -13.51   -3.12  O2
+  O2(g)           -11.19    -14.31   -3.12  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -5047,17 +5048,17 @@ H2O(g)             0.16   1.445e+00  0.095   1.133e-01   1.249e-01   1.161e-02
 ----------------------------Description of solution----------------------------
 
                                        pH  =   3.063      Charge balance
-                                       pe  =  13.170      Adjusted to redox equilibrium
-      Specific Conductance (uS/cm,  50oC)  = 425
-                          Density (g/cm3)  =   1.00763
+                                       pe  =  13.006      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm,  50°C)  = 421
+                          Density (g/cm³)  =   1.00763
                                Volume (L)  =   1.04697
-                        Viscosity (mPa s)  =   0.55104
+                        Viscosity (mPa s)  =   0.58051
                         Activity of water  =   0.979
                  Ionic strength (mol/kgw)  =   8.944e-04
                        Mass of water (kg)  =   9.977e-01
                  Total alkalinity (eq/kg)  =   1.218e-09
                        Total CO2 (mol/kg)  =   1.303e+00
-                         Temperature (oC)  =  50.00
+                         Temperature (°C)  =  50.00
                            Pressure (atm)  = 206.19
                   Electrical balance (eq)  =  -1.216e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
@@ -5068,32 +5069,32 @@ H2O(g)             0.16   1.445e+00  0.095   1.133e-01   1.249e-01   1.161e-02
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
    H+              8.944e-04   8.650e-04    -3.048    -3.063    -0.015      0.00
    OH-             7.611e-11   7.347e-11   -10.119   -10.134    -0.015     -4.02
    H2O             5.551e+01   9.787e-01     1.744    -0.009     0.000     18.07
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -108.750  -108.750     0.000     37.44
+   CH4             0.000e+00   0.000e+00  -107.434  -107.434     0.000     37.44
 C(4)          1.303e+00
    CO2             1.195e+00   1.195e+00     0.077     0.077     0.000     35.44
    (CO2)2          5.359e-02   5.360e-02    -1.271    -1.271     0.000     70.88
    HCO3-           8.944e-04   8.641e-04    -3.048    -3.063    -0.015     26.32
    CO3-2           9.511e-11   8.283e-11   -10.022   -10.082    -0.060     -1.38
-H(0)          3.080e-36
-   H2              1.540e-36   1.540e-36   -35.812   -35.812     0.000     28.49
-O(0)          6.240e-14
-   O2              3.120e-14   3.121e-14   -13.506   -13.506     0.000     31.48
+H(0)          6.572e-36
+   H2              3.286e-36   3.287e-36   -35.483   -35.483     0.000     28.49
+O(0)          1.370e-14
+   O2              6.852e-15   6.853e-15   -14.164   -14.164     0.000     31.48
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(323 K, 206 atm)
 
-  CH4(g)         -105.67   -108.75   -3.09  CH4
+  CH4(g)         -104.35   -107.43   -3.09  CH4
   CO2(g)            1.91      0.08   -1.83  CO2	 Pressure 204.7 atm, phi 0.394
-  H2(g)           -32.58    -35.81   -3.23  H2
+  H2(g)           -32.25    -35.48   -3.23  H2
   H2O(g)           -0.86     -0.01    0.86  H2O	 Pressure   1.4 atm, phi 0.095
-  O2(g)           -10.37    -13.51   -3.14  O2
+  O2(g)           -11.03    -14.16   -3.14  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -5142,17 +5143,17 @@ H2O(g)             0.24   1.731e+00  0.081   1.249e-01   1.366e-01   1.171e-02
 ----------------------------Description of solution----------------------------
 
                                        pH  =   3.051      Charge balance
-                                       pe  =  13.198      Adjusted to redox equilibrium
-      Specific Conductance (uS/cm,  50oC)  = 437
-                          Density (g/cm3)  =   1.00924
+                                       pe  =  13.077      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm,  50°C)  = 432
+                          Density (g/cm³)  =   1.00924
                                Volume (L)  =   1.04656
-                        Viscosity (mPa s)  =   0.55174
+                        Viscosity (mPa s)  =   0.58202
                         Activity of water  =   0.978
                  Ionic strength (mol/kgw)  =   9.196e-04
                        Mass of water (kg)  =   9.975e-01
-                 Total alkalinity (eq/kg)  =   1.219e-09
+                 Total alkalinity (eq/kg)  =   1.218e-09
                        Total CO2 (mol/kg)  =   1.337e+00
-                         Temperature (oC)  =  50.00
+                         Temperature (°C)  =  50.00
                            Pressure (atm)  = 238.31
                   Electrical balance (eq)  =  -1.215e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
@@ -5163,32 +5164,32 @@ H2O(g)             0.24   1.731e+00  0.081   1.249e-01   1.366e-01   1.171e-02
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
    H+              9.196e-04   8.890e-04    -3.036    -3.051    -0.015      0.00
    OH-             7.605e-11   7.339e-11   -10.119   -10.134    -0.015     -4.04
    H2O             5.551e+01   9.782e-01     1.744    -0.010     0.000     18.05
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -108.887  -108.887     0.000     37.46
+   CH4             0.000e+00   0.000e+00  -107.915  -107.915     0.000     37.46
 C(4)          1.337e+00
    CO2             1.223e+00   1.224e+00     0.088     0.088     0.000     35.41
    (CO2)2          5.620e-02   5.621e-02    -1.250    -1.250     0.000     70.81
    HCO3-           9.196e-04   8.880e-04    -3.036    -3.052    -0.015     26.43
    CO3-2           9.837e-11   8.553e-11   -10.007   -10.068    -0.061     -1.11
-H(0)          2.766e-36
-   H2              1.383e-36   1.383e-36   -35.859   -35.859     0.000     28.48
-O(0)          7.258e-14
-   O2              3.629e-14   3.630e-14   -13.440   -13.440     0.000     31.42
+H(0)          4.838e-36
+   H2              2.419e-36   2.419e-36   -35.616   -35.616     0.000     28.48
+O(0)          2.372e-14
+   O2              1.186e-14   1.186e-14   -13.926   -13.926     0.000     31.42
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(323 K, 238 atm)
 
-  CH4(g)         -105.78   -108.89   -3.10  CH4
+  CH4(g)         -104.81   -107.92   -3.10  CH4
   CO2(g)            1.94      0.09   -1.85  CO2	 Pressure 236.6 atm, phi 0.365
-  H2(g)           -32.61    -35.86   -3.25  H2
+  H2(g)           -32.37    -35.62   -3.25  H2
   H2O(g)           -0.86     -0.01    0.85  H2O	 Pressure   1.7 atm, phi 0.081
-  O2(g)           -10.29    -13.44   -3.15  O2
+  O2(g)           -10.77    -13.93   -3.15  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -5237,17 +5238,17 @@ H2O(g)             0.32   2.086e+00  0.069   1.366e-01   1.482e-01   1.162e-02
 ----------------------------Description of solution----------------------------
 
                                        pH  =   3.037      Charge balance
-                                       pe  =  13.225      Adjusted to redox equilibrium
-      Specific Conductance (uS/cm,  50oC)  = 451
-                          Density (g/cm3)  =   1.01120
+                                       pe  =  13.058      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm,  50°C)  = 446
+                          Density (g/cm³)  =   1.01120
                                Volume (L)  =   1.04594
-                        Viscosity (mPa s)  =   0.55262
+                        Viscosity (mPa s)  =   0.58381
                         Activity of water  =   0.978
                  Ionic strength (mol/kgw)  =   9.498e-04
                        Mass of water (kg)  =   9.973e-01
                  Total alkalinity (eq/kg)  =   1.219e-09
                        Total CO2 (mol/kg)  =   1.374e+00
-                         Temperature (oC)  =  50.00
+                         Temperature (°C)  =  50.00
                            Pressure (atm)  = 278.39
                   Electrical balance (eq)  =  -1.215e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
@@ -5258,32 +5259,32 @@ H2O(g)             0.32   2.086e+00  0.069   1.366e-01   1.482e-01   1.162e-02
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
    H+              9.498e-04   9.178e-04    -3.022    -3.037    -0.015      0.00
    OH-             7.616e-11   7.346e-11   -10.118   -10.134    -0.016     -4.08
    H2O             5.551e+01   9.776e-01     1.744    -0.010     0.000     18.02
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -109.005  -109.005     0.000     37.48
+   CH4             0.000e+00   0.000e+00  -107.667  -107.667     0.000     37.48
 C(4)          1.374e+00
    CO2             1.255e+00   1.255e+00     0.099     0.099     0.000     35.37
    (CO2)2          5.915e-02   5.916e-02    -1.228    -1.228     0.000     70.73
    HCO3-           9.498e-04   9.167e-04    -3.022    -3.038    -0.015     26.56
    CO3-2           1.025e-10   8.898e-11    -9.989   -10.051    -0.062     -0.79
-H(0)          2.494e-36
-   H2              1.247e-36   1.247e-36   -35.904   -35.904     0.000     28.46
-O(0)          8.242e-14
-   O2              4.121e-14   4.122e-14   -13.385   -13.385     0.000     31.34
+H(0)          5.390e-36
+   H2              2.695e-36   2.695e-36   -35.569   -35.569     0.000     28.46
+O(0)          1.765e-14
+   O2              8.823e-15   8.825e-15   -14.054   -14.054     0.000     31.34
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(323 K, 278 atm)
 
-  CH4(g)         -105.88   -109.01   -3.13  CH4
+  CH4(g)         -104.54   -107.67   -3.13  CH4
   CO2(g)            1.97      0.10   -1.87  CO2	 Pressure 276.3 atm, phi 0.338
-  H2(g)           -32.64    -35.90   -3.27  H2
+  H2(g)           -32.30    -35.57   -3.27  H2
   H2O(g)           -0.84     -0.01    0.83  H2O	 Pressure   2.1 atm, phi 0.069
-  O2(g)           -10.21    -13.38   -3.17  O2
+  O2(g)           -10.88    -14.05   -3.17  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -5339,53 +5340,53 @@ H2O(g)             0.40   2.523e+00  0.059   1.482e-01   1.595e-01   1.130e-02
 ----------------------------Description of solution----------------------------
 
                                        pH  =   3.021      Charge balance
-                                       pe  =  14.328      Adjusted to redox equilibrium
-      Specific Conductance (uS/cm,  50oC)  = 467
-                          Density (g/cm3)  =   1.01357
+                                       pe  =  14.519      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm,  50°C)  = 463
+                          Density (g/cm³)  =   1.01357
                                Volume (L)  =   1.04507
-                        Viscosity (mPa s)  =   0.55373
+                        Viscosity (mPa s)  =   0.58594
                         Activity of water  =   0.977
                  Ionic strength (mol/kgw)  =   9.860e-04
                        Mass of water (kg)  =   9.971e-01
                  Total alkalinity (eq/kg)  =   1.219e-09
                        Total CO2 (mol/kg)  =   1.416e+00
-                         Temperature (oC)  =  50.00
+                         Temperature (°C)  =  50.00
                            Pressure (atm)  = 328.12
                   Electrical balance (eq)  =  -1.215e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  37 (138 overall)
+                               Iterations  =  43 (144 overall)
                                   Total H  = 1.106934e+02
                                   Total O  = 5.816996e+01
 
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
    H+              9.860e-04   9.524e-04    -3.006    -3.021    -0.015      0.00
    OH-             7.650e-11   7.375e-11   -10.116   -10.132    -0.016     -4.12
    H2O             5.551e+01   9.770e-01     1.744    -0.010     0.000     17.98
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -117.715  -117.715     0.000     37.50
+   CH4             0.000e+00   0.000e+00  -119.243  -119.243     0.000     37.50
 C(4)          1.416e+00
    CO2             1.290e+00   1.290e+00     0.111     0.111     0.000     35.32
    (CO2)2          6.246e-02   6.248e-02    -1.204    -1.204     0.000     70.63
    HCO3-           9.860e-04   9.512e-04    -3.006    -3.022    -0.016     26.72
    CO3-2           1.078e-10   9.339e-11    -9.967   -10.030    -0.062     -0.39
-H(0)          1.589e-38
-   H2              7.944e-39   7.946e-39   -38.100   -38.100     0.000     28.45
-O(0)          1.840e-09
-   O2              9.201e-10   9.203e-10    -9.036    -9.036     0.000     31.25
+H(0)          6.592e-39
+   H2              3.296e-39   3.297e-39   -38.482   -38.482     0.000     28.45
+O(0)          1.069e-08
+   O2              5.344e-09   5.345e-09    -8.272    -8.272     0.000     31.25
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(323 K, 328 atm)
 
-  CH4(g)         -114.55   -117.71   -3.16  CH4
+  CH4(g)         -116.08   -119.24   -3.16  CH4
   CO2(g)            2.01      0.11   -1.90  CO2	 Pressure 325.6 atm, phi 0.315
-  H2(g)           -34.81    -38.10   -3.29  H2
+  H2(g)           -35.19    -38.48   -3.29  H2
   H2O(g)           -0.83     -0.01    0.82  H2O	 Pressure   2.5 atm, phi 0.059
-  O2(g)            -5.84     -9.04   -3.20  O2
+  O2(g)            -5.07     -8.27   -3.20  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -5441,17 +5442,17 @@ H2O(g)             0.48   3.055e+00  0.050   1.595e-01   1.702e-01   1.071e-02
 ----------------------------Description of solution----------------------------
 
                                        pH  =   3.003      Charge balance
-                                       pe  =  14.345      Adjusted to redox equilibrium
-      Specific Conductance (uS/cm,  50oC)  = 488
-                          Density (g/cm3)  =   1.01643
+                                       pe  =  14.536      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm,  50°C)  = 482
+                          Density (g/cm³)  =   1.01643
                                Volume (L)  =   1.04387
-                        Viscosity (mPa s)  =   0.55513
+                        Viscosity (mPa s)  =   0.58847
                         Activity of water  =   0.976
                  Ionic strength (mol/kgw)  =   1.030e-03
                        Mass of water (kg)  =   9.969e-01
                  Total alkalinity (eq/kg)  =   1.219e-09
                        Total CO2 (mol/kg)  =   1.461e+00
-                         Temperature (oC)  =  50.00
+                         Temperature (°C)  =  50.00
                            Pressure (atm)  = 389.62
                   Electrical balance (eq)  =  -1.215e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
@@ -5462,32 +5463,32 @@ H2O(g)             0.48   3.055e+00  0.050   1.595e-01   1.702e-01   1.071e-02
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
    H+              1.030e-03   9.938e-04    -2.987    -3.003    -0.015      0.00
    OH-             7.716e-11   7.434e-11   -10.113   -10.129    -0.016     -4.17
    H2O             5.551e+01   9.763e-01     1.744    -0.010     0.000     17.94
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -117.732  -117.732     0.000     37.52
+   CH4             0.000e+00   0.000e+00  -119.260  -119.260     0.000     37.52
 C(4)          1.461e+00
    CO2             1.327e+00   1.328e+00     0.123     0.123     0.000     35.26
    (CO2)2          6.615e-02   6.616e-02    -1.179    -1.179     0.000     70.51
    HCO3-           1.030e-03   9.926e-04    -2.987    -3.003    -0.016     26.91
    CO3-2           1.147e-10   9.905e-11    -9.941   -10.004    -0.064      0.08
-H(0)          1.495e-38
-   H2              7.475e-39   7.477e-39   -38.126   -38.126     0.000     28.42
-O(0)          1.840e-09
-   O2              9.202e-10   9.205e-10    -9.036    -9.036     0.000     31.14
+H(0)          6.203e-39
+   H2              3.102e-39   3.102e-39   -38.508   -38.508     0.000     28.42
+O(0)          1.069e-08
+   O2              5.345e-09   5.346e-09    -8.272    -8.272     0.000     31.14
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(323 K, 390 atm)
 
-  CH4(g)         -114.53   -117.73   -3.20  CH4
+  CH4(g)         -116.06   -119.26   -3.20  CH4
   CO2(g)            2.06      0.12   -1.94  CO2	 Pressure 386.6 atm, phi 0.296
-  H2(g)           -34.81    -38.13   -3.32  H2
+  H2(g)           -35.19    -38.51   -3.32  H2
   H2O(g)           -0.81     -0.01    0.80  H2O	 Pressure   3.1 atm, phi 0.050
-  O2(g)            -5.81     -9.04   -3.23  O2
+  O2(g)            -5.04     -8.27   -3.23  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -5543,17 +5544,17 @@ H2O(g)             0.57   3.696e+00  0.044   1.702e-01   1.801e-01   9.820e-03
 ----------------------------Description of solution----------------------------
 
                                        pH  =   2.981      Charge balance
-                                       pe  =  14.365      Adjusted to redox equilibrium
-      Specific Conductance (uS/cm,  50oC)  = 512
-                          Density (g/cm3)  =   1.01986
+                                       pe  =  14.556      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm,  50°C)  = 507
+                          Density (g/cm³)  =   1.01986
                                Volume (L)  =   1.04226
-                        Viscosity (mPa s)  =   0.55689
+                        Viscosity (mPa s)  =   0.59150
                         Activity of water  =   0.976
                  Ionic strength (mol/kgw)  =   1.082e-03
                        Mass of water (kg)  =   9.967e-01
                  Total alkalinity (eq/kg)  =   1.219e-09
                        Total CO2 (mol/kg)  =   1.509e+00
-                         Temperature (oC)  =  50.00
+                         Temperature (°C)  =  50.00
                            Pressure (atm)  = 465.50
                   Electrical balance (eq)  =  -1.215e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
@@ -5564,32 +5565,32 @@ H2O(g)             0.57   3.696e+00  0.044   1.702e-01   1.801e-01   9.820e-03
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
    H+              1.082e-03   1.044e-03    -2.966    -2.981    -0.016      0.00
    OH-             7.827e-11   7.534e-11   -10.106   -10.123    -0.017     -4.22
    H2O             5.551e+01   9.755e-01     1.744    -0.011     0.000     17.88
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -117.755  -117.755     0.000     37.55
+   CH4             0.000e+00   0.000e+00  -119.283  -119.283     0.000     37.55
 C(4)          1.509e+00
    CO2             1.368e+00   1.368e+00     0.136     0.136     0.000     35.18
    (CO2)2          7.022e-02   7.023e-02    -1.154    -1.153     0.000     70.37
    HCO3-           1.082e-03   1.042e-03    -2.966    -2.982    -0.016     27.14
    CO3-2           1.235e-10   1.063e-10    -9.909    -9.973    -0.065      0.64
-H(0)          1.387e-38
-   H2              6.936e-39   6.938e-39   -38.159   -38.159     0.000     28.39
-O(0)          1.841e-09
-   O2              9.204e-10   9.206e-10    -9.036    -9.036     0.000     31.01
+H(0)          5.756e-39
+   H2              2.878e-39   2.879e-39   -38.541   -38.541     0.000     28.39
+O(0)          1.069e-08
+   O2              5.346e-09   5.347e-09    -8.272    -8.272     0.000     31.01
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(323 K, 466 atm)
 
-  CH4(g)         -114.51   -117.76   -3.25  CH4
+  CH4(g)         -116.04   -119.28   -3.25  CH4
   CO2(g)            2.11      0.14   -1.98  CO2	 Pressure 461.8 atm, phi 0.282
-  H2(g)           -34.81    -38.16   -3.35  H2
+  H2(g)           -35.19    -38.54   -3.35  H2
   H2O(g)           -0.79     -0.01    0.78  H2O	 Pressure   3.7 atm, phi 0.044
-  O2(g)            -5.77     -9.04   -3.27  O2
+  O2(g)            -5.01     -8.27   -3.27  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -5645,17 +5646,17 @@ H2O(g)             0.65   4.463e+00  0.039   1.801e-01   1.886e-01   8.575e-03
 ----------------------------Description of solution----------------------------
 
                                        pH  =   2.957      Charge balance
-                                       pe  =  14.388      Adjusted to redox equilibrium
-      Specific Conductance (uS/cm,  50oC)  = 542
-                          Density (g/cm3)  =   1.02395
+                                       pe  =  14.579      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm,  50°C)  = 536
+                          Density (g/cm³)  =   1.02395
                                Volume (L)  =   1.04014
-                        Viscosity (mPa s)  =   0.55913
+                        Viscosity (mPa s)  =   0.59512
                         Activity of water  =   0.975
                  Ionic strength (mol/kgw)  =   1.146e-03
                        Mass of water (kg)  =   9.966e-01
                  Total alkalinity (eq/kg)  =   1.219e-09
                        Total CO2 (mol/kg)  =   1.561e+00
-                         Temperature (oC)  =  50.00
+                         Temperature (°C)  =  50.00
                            Pressure (atm)  = 559.09
                   Electrical balance (eq)  =  -1.215e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
@@ -5666,32 +5667,32 @@ H2O(g)             0.65   4.463e+00  0.039   1.801e-01   1.886e-01   8.575e-03
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
    H+              1.146e-03   1.104e-03    -2.941    -2.957    -0.016      0.00
    OH-             7.998e-11   7.693e-11   -10.097   -10.114    -0.017     -4.28
    H2O             5.551e+01   9.747e-01     1.744    -0.011     0.000     17.82
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -117.786  -117.786     0.000     37.58
+   CH4             0.000e+00   0.000e+00  -119.314  -119.314     0.000     37.58
 C(4)          1.561e+00
    CO2             1.410e+00   1.410e+00     0.149     0.149     0.000     35.10
    (CO2)2          7.466e-02   7.468e-02    -1.127    -1.127     0.000     70.20
    HCO3-           1.146e-03   1.103e-03    -2.941    -2.958    -0.017     27.41
    CO3-2           1.349e-10   1.158e-10    -9.870    -9.936    -0.066      1.29
-H(0)          1.266e-38
-   H2              6.328e-39   6.330e-39   -38.199   -38.199     0.000     28.36
-O(0)          1.841e-09
-   O2              9.205e-10   9.208e-10    -9.036    -9.036     0.000     30.85
+H(0)          5.251e-39
+   H2              2.626e-39   2.626e-39   -38.581   -38.581     0.000     28.36
+O(0)          1.069e-08
+   O2              5.347e-09   5.348e-09    -8.272    -8.272     0.000     30.85
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(323 K, 559 atm)
 
-  CH4(g)         -114.48   -117.79   -3.30  CH4
+  CH4(g)         -116.01   -119.31   -3.30  CH4
   CO2(g)            2.18      0.15   -2.03  CO2	 Pressure 554.6 atm, phi 0.274
-  H2(g)           -34.80    -38.20   -3.40  H2
+  H2(g)           -35.19    -38.58   -3.40  H2
   H2O(g)           -0.76     -0.01    0.75  H2O	 Pressure   4.5 atm, phi 0.039
-  O2(g)            -5.72     -9.04   -3.31  O2
+  O2(g)            -4.96     -8.27   -3.31  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -5747,17 +5748,17 @@ H2O(g)             0.73   5.366e+00  0.035   1.886e-01   1.956e-01   6.925e-03
 ----------------------------Description of solution----------------------------
 
                                        pH  =   2.929      Charge balance
-                                       pe  =  14.414      Adjusted to redox equilibrium
-      Specific Conductance (uS/cm,  50oC)  = 579
-                          Density (g/cm3)  =   1.02885
+                                       pe  =  14.605      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm,  50°C)  = 572
+                          Density (g/cm³)  =   1.02885
                                Volume (L)  =   1.03737
-                        Viscosity (mPa s)  =   0.56199
+                        Viscosity (mPa s)  =   0.59952
                         Activity of water  =   0.974
                  Ionic strength (mol/kgw)  =   1.223e-03
                        Mass of water (kg)  =   9.965e-01
                  Total alkalinity (eq/kg)  =   1.219e-09
                        Total CO2 (mol/kg)  =   1.615e+00
-                         Temperature (oC)  =  50.00
+                         Temperature (°C)  =  50.00
                            Pressure (atm)  = 674.65
                   Electrical balance (eq)  =  -1.214e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
@@ -5768,32 +5769,32 @@ H2O(g)             0.73   5.366e+00  0.035   1.886e-01   1.956e-01   6.925e-03
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
    H+              1.223e-03   1.178e-03    -2.913    -2.929    -0.016      0.00
    OH-             8.256e-11   7.933e-11   -10.083   -10.101    -0.017     -4.35
    H2O             5.551e+01   9.739e-01     1.744    -0.011     0.000     17.74
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -117.827  -117.827     0.000     37.61
+   CH4             0.000e+00   0.000e+00  -119.355  -119.355     0.000     37.61
 C(4)          1.615e+00
    CO2             1.455e+00   1.455e+00     0.163     0.163     0.000     35.00
    (CO2)2          7.945e-02   7.947e-02    -1.100    -1.100     0.000     69.99
    HCO3-           1.223e-03   1.176e-03    -2.913    -2.930    -0.017     27.73
    CO3-2           1.500e-10   1.283e-10    -9.824    -9.892    -0.068      2.06
-H(0)          1.130e-38
-   H2              5.652e-39   5.654e-39   -38.248   -38.248     0.000     28.33
-O(0)          1.841e-09
-   O2              9.207e-10   9.209e-10    -9.036    -9.036     0.000     30.67
+H(0)          4.690e-39
+   H2              2.345e-39   2.346e-39   -38.630   -38.630     0.000     28.33
+O(0)          1.069e-08
+   O2              5.347e-09   5.349e-09    -8.272    -8.272     0.000     30.67
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(323 K, 675 atm)
 
-  CH4(g)         -114.45   -117.83   -3.37  CH4
+  CH4(g)         -115.98   -119.35   -3.37  CH4
   CO2(g)            2.26      0.16   -2.10  CO2	 Pressure 669.3 atm, phi 0.272
-  H2(g)           -34.80    -38.25   -3.45  H2
+  H2(g)           -35.18    -38.63   -3.45  H2
   H2O(g)           -0.73     -0.01    0.72  H2O	 Pressure   5.4 atm, phi 0.035
-  O2(g)            -5.67     -9.04   -3.37  O2
+  O2(g)            -4.90     -8.27   -3.37  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -5849,17 +5850,17 @@ H2O(g)             0.81   6.418e+00  0.032   1.956e-01   2.004e-01   4.813e-03
 ----------------------------Description of solution----------------------------
 
                                        pH  =   2.897      Charge balance
-                                       pe  =  14.443      Adjusted to redox equilibrium
-      Specific Conductance (uS/cm,  50oC)  = 623
-                          Density (g/cm3)  =   1.03468
+                                       pe  =  14.634      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm,  50°C)  = 616
+                          Density (g/cm³)  =   1.03468
                                Volume (L)  =   1.03381
-                        Viscosity (mPa s)  =   0.56567
+                        Viscosity (mPa s)  =   0.60489
                         Activity of water  =   0.973
                  Ionic strength (mol/kgw)  =   1.318e-03
                        Mass of water (kg)  =   9.964e-01
                  Total alkalinity (eq/kg)  =   1.219e-09
                        Total CO2 (mol/kg)  =   1.671e+00
-                         Temperature (oC)  =  50.00
+                         Temperature (°C)  =  50.00
                            Pressure (atm)  = 817.86
                   Electrical balance (eq)  =  -1.214e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
@@ -5870,32 +5871,32 @@ H2O(g)             0.81   6.418e+00  0.032   1.956e-01   2.004e-01   4.813e-03
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
    H+              1.318e-03   1.268e-03    -2.880    -2.897    -0.017      0.00
    OH-             8.639e-11   8.290e-11   -10.064   -10.081    -0.018     -4.43
    H2O             5.551e+01   9.730e-01     1.744    -0.012     0.000     17.64
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -117.880  -117.880     0.000     37.65
+   CH4             0.000e+00   0.000e+00  -119.408  -119.408     0.000     37.65
 C(4)          1.671e+00
    CO2             1.501e+00   1.501e+00     0.176     0.176     0.000     34.88
    (CO2)2          8.454e-02   8.456e-02    -1.073    -1.073     0.000     69.76
    HCO3-           1.318e-03   1.266e-03    -2.880    -2.898    -0.017     28.09
    CO3-2           1.703e-10   1.450e-10    -9.769    -9.839    -0.070      2.95
-H(0)          9.833e-39
-   H2              4.916e-39   4.918e-39   -38.308   -38.308     0.000     28.28
-O(0)          1.841e-09
-   O2              9.207e-10   9.210e-10    -9.036    -9.036     0.000     30.47
+H(0)          4.080e-39
+   H2              2.040e-39   2.041e-39   -38.690   -38.690     0.000     28.28
+O(0)          1.070e-08
+   O2              5.348e-09   5.349e-09    -8.272    -8.272     0.000     30.47
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(323 K, 818 atm)
 
-  CH4(g)         -114.42   -117.88   -3.46  CH4
+  CH4(g)         -115.94   -119.41   -3.46  CH4
   CO2(g)            2.35      0.18   -2.18  CO2	 Pressure 811.4 atm, phi 0.278
-  H2(g)           -34.79    -38.31   -3.51  H2
+  H2(g)           -35.18    -38.69   -3.51  H2
   H2O(g)           -0.69     -0.01    0.68  H2O	 Pressure   6.4 atm, phi 0.032
-  O2(g)            -5.60     -9.04   -3.44  O2
+  O2(g)            -4.83     -8.27   -3.44  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -5951,53 +5952,53 @@ H2O(g)             0.88   7.621e+00  0.030   2.004e-01   2.025e-01   2.166e-03
 ----------------------------Description of solution----------------------------
 
                                        pH  =   2.860      Charge balance
-                                       pe  =  14.476      Adjusted to redox equilibrium
-      Specific Conductance (uS/cm,  50oC)  = 679
-                          Density (g/cm3)  =   1.04167
+                                       pe  =  14.667      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm,  50°C)  = 670
+                          Density (g/cm³)  =   1.04167
                                Volume (L)  =   1.02922
-                        Viscosity (mPa s)  =   0.57050
+                        Viscosity (mPa s)  =   0.61160
                         Activity of water  =   0.972
                  Ionic strength (mol/kgw)  =   1.435e-03
                        Mass of water (kg)  =   9.963e-01
-                 Total alkalinity (eq/kg)  =   1.219e-09
+                 Total alkalinity (eq/kg)  =   1.220e-09
                        Total CO2 (mol/kg)  =   1.728e+00
-                         Temperature (oC)  =  50.00
+                         Temperature (°C)  =  50.00
                            Pressure (atm)  = 996.34
-                  Electrical balance (eq)  =  -1.215e-09
+                  Electrical balance (eq)  =  -1.216e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  44 (145 overall)
+                               Iterations  =  42 (143 overall)
                                   Total H  = 1.106074e+02
                                   Total O  = 5.874637e+01
 
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
    H+              1.435e-03   1.379e-03    -2.843    -2.860    -0.017      0.00
    OH-             9.204e-11   8.821e-11   -10.036   -10.054    -0.018     -4.50
    H2O             5.551e+01   9.721e-01     1.744    -0.012     0.000     17.53
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -117.950  -117.950     0.000     37.68
+   CH4             0.000e+00   0.000e+00  -119.478  -119.478     0.000     37.68
 C(4)          1.728e+00
    CO2             1.547e+00   1.547e+00     0.189     0.189     0.000     34.74
    (CO2)2          8.981e-02   8.984e-02    -1.047    -1.047     0.000     69.48
    HCO3-           1.435e-03   1.377e-03    -2.843    -2.861    -0.018     28.52
    CO3-2           1.982e-10   1.679e-10    -9.703    -9.775    -0.072      3.97
-H(0)          8.269e-39
-   H2              4.134e-39   4.136e-39   -38.384   -38.383     0.000     28.24
-O(0)          1.842e-09
-   O2              9.208e-10   9.211e-10    -9.036    -9.036     0.000     30.24
+H(0)          3.431e-39
+   H2              1.716e-39   1.716e-39   -38.766   -38.765     0.000     28.24
+O(0)          1.070e-08
+   O2              5.348e-09   5.350e-09    -8.272    -8.272     0.000     30.24
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(323 K, 996 atm)
 
-  CH4(g)         -114.38   -117.95   -3.57  CH4
+  CH4(g)         -115.90   -119.48   -3.57  CH4
   CO2(g)            2.47      0.19   -2.28  CO2	 Pressure 988.7 atm, phi 0.296
-  H2(g)           -34.79    -38.38   -3.60  H2
+  H2(g)           -35.17    -38.77   -3.60  H2
   H2O(g)           -0.64     -0.01    0.63  H2O	 Pressure   7.6 atm, phi 0.030
-  O2(g)            -5.51     -9.04   -3.52  O2
+  O2(g)            -4.75     -8.27   -3.52  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -6053,19 +6054,19 @@ H2O(g)             0.95   8.967e+00  0.029   2.025e-01   2.014e-01  -1.108e-03
 ----------------------------Description of solution----------------------------
 
                                        pH  =   2.818      Charge balance
-                                       pe  =  14.514      Adjusted to redox equilibrium
-      Specific Conductance (uS/cm,  50oC)  = 749
-                          Density (g/cm3)  =   1.05008
+                                       pe  =  14.705      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm,  50°C)  = 739
+                          Density (g/cm³)  =   1.05008
                                Volume (L)  =   1.02332
-                        Viscosity (mPa s)  =   0.57699
+                        Viscosity (mPa s)  =   0.62017
                         Activity of water  =   0.971
                  Ionic strength (mol/kgw)  =   1.583e-03
                        Mass of water (kg)  =   9.963e-01
-                 Total alkalinity (eq/kg)  =   1.219e-09
+                 Total alkalinity (eq/kg)  =   1.220e-09
                        Total CO2 (mol/kg)  =   1.783e+00
-                         Temperature (oC)  =  50.00
+                         Temperature (°C)  =  50.00
                            Pressure (atm)  = 1220.78
-                  Electrical balance (eq)  =  -1.214e-09
+                  Electrical balance (eq)  =  -1.215e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
                                Iterations  =  55 (156 overall)
                                   Total H  = 1.106096e+02
@@ -6074,32 +6075,32 @@ H2O(g)             0.95   8.967e+00  0.029   2.025e-01   2.014e-01  -1.108e-03
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
    H+              1.583e-03   1.519e-03    -2.801    -2.818    -0.018      0.00
    OH-             1.005e-10   9.618e-11    -9.998   -10.017    -0.019     -4.59
    H2O             5.551e+01   9.713e-01     1.744    -0.013     0.000     17.39
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -118.041  -118.041     0.000     37.71
+   CH4             0.000e+00   0.000e+00  -119.569  -119.569     0.000     37.71
 C(4)          1.783e+00
    CO2             1.592e+00   1.592e+00     0.202     0.202     0.000     34.57
    (CO2)2          9.511e-02   9.514e-02    -1.022    -1.022     0.000     69.15
    HCO3-           1.583e-03   1.516e-03    -2.801    -2.819    -0.019     29.00
    CO3-2           2.378e-10   2.002e-10    -9.624    -9.699    -0.075      5.14
-H(0)          6.654e-39
-   H2              3.327e-39   3.328e-39   -38.478   -38.478     0.000     28.18
-O(0)          1.842e-09
-   O2              9.208e-10   9.211e-10    -9.036    -9.036     0.000     29.97
+H(0)          2.761e-39
+   H2              1.381e-39   1.381e-39   -38.860   -38.860     0.000     28.18
+O(0)          1.070e-08
+   O2              5.348e-09   5.350e-09    -8.272    -8.272     0.000     29.97
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(323 K, 1221 atm)
 
-  CH4(g)         -114.33   -118.04   -3.71  CH4
+  CH4(g)         -115.86   -119.57   -3.71  CH4
   CO2(g)            2.60      0.20   -2.40  CO2	 Pressure 1211.8 atm, phi 0.331
-  H2(g)           -34.78    -38.48   -3.70  H2
+  H2(g)           -35.16    -38.86   -3.70  H2
   H2O(g)           -0.58     -0.01    0.57  H2O	 Pressure   9.0 atm, phi 0.029
-  O2(g)            -5.41     -9.04   -3.63  O2
+  O2(g)            -4.64     -8.27   -3.63  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -6173,15 +6174,15 @@ H2O(g)            -0.42   3.792e-01  0.996   0.000e+00   1.332e-02   1.332e-02
 
                                        pH  =   6.344      Charge balance
                                        pe  =   7.913      Adjusted to redox equilibrium
-      Specific Conductance (uS/cm,  75oC)  = 0
-                          Density (g/cm3)  =   0.97481
+      Specific Conductance (µS/cm,  75°C)  = 0
+                          Density (g/cm³)  =   0.97481
                                Volume (L)  =   1.02560
                         Viscosity (mPa s)  =   0.37740
                         Activity of water  =   1.000
                  Ionic strength (mol/kgw)  =   4.534e-07
                        Mass of water (kg)  =   9.998e-01
                  Total alkalinity (eq/kg)  =   1.217e-09
-                         Temperature (oC)  =  75.00
+                         Temperature (°C)  =  75.00
                            Pressure (atm)  =  0.38
                   Electrical balance (eq)  =  -1.217e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.13
@@ -6192,7 +6193,7 @@ H2O(g)            -0.42   3.792e-01  0.996   0.000e+00   1.332e-02   1.332e-02
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
    OH-             4.540e-07   4.536e-07    -6.343    -6.343    -0.000     -4.48
    H+              4.528e-07   4.524e-07    -6.344    -6.344    -0.000      0.00
@@ -6258,16 +6259,16 @@ H2O(g)            -0.36   4.356e-01  0.874   1.332e-02   1.642e-02   3.100e-03
 
                                        pH  =   3.465      Charge balance
                                        pe  =  10.797      Adjusted to redox equilibrium
-      Specific Conductance (uS/cm,  75oC)  = 215
-                          Density (g/cm3)  =   0.97762
+      Specific Conductance (µS/cm,  75°C)  = 215
+                          Density (g/cm³)  =   0.97762
                                Volume (L)  =   1.03384
-                        Viscosity (mPa s)  =   0.37804
+                        Viscosity (mPa s)  =   0.38078
                         Activity of water  =   0.996
                  Ionic strength (mol/kgw)  =   3.505e-04
                        Mass of water (kg)  =   9.997e-01
                  Total alkalinity (eq/kg)  =   1.217e-09
                        Total CO2 (mol/kg)  =   2.500e-01
-                         Temperature (oC)  =  75.00
+                         Temperature (°C)  =  75.00
                            Pressure (atm)  = 20.33
                   Electrical balance (eq)  =  -1.216e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
@@ -6278,7 +6279,7 @@ H2O(g)            -0.36   4.356e-01  0.874   1.332e-02   1.642e-02   3.100e-03
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
    H+              3.505e-04   3.426e-04    -3.455    -3.465    -0.010      0.00
    OH-             6.206e-10   6.060e-10    -9.207    -9.218    -0.010     -4.53
@@ -6352,17 +6353,17 @@ H2O(g)            -0.30   4.993e-01  0.769   1.642e-02   2.026e-02   3.838e-03
 ----------------------------Description of solution----------------------------
 
                                        pH  =   3.339      Charge balance
-                                       pe  =   2.020      Adjusted to redox equilibrium
-      Specific Conductance (uS/cm,  75oC)  = 285
-                          Density (g/cm3)  =   0.97995
+                                       pe  =   2.019      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm,  75°C)  = 284
+                          Density (g/cm³)  =   0.97995
                                Volume (L)  =   1.04028
-                        Viscosity (mPa s)  =   0.37856
+                        Viscosity (mPa s)  =   0.38322
                         Activity of water  =   0.993
                  Ionic strength (mol/kgw)  =   4.703e-04
                        Mass of water (kg)  =   9.996e-01
                  Total alkalinity (eq/kg)  =   1.217e-09
                        Total CO2 (mol/kg)  =   4.496e-01
-                         Temperature (oC)  =  75.00
+                         Temperature (°C)  =  75.00
                            Pressure (atm)  = 38.71
                   Electrical balance (eq)  =  -1.216e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
@@ -6373,28 +6374,28 @@ H2O(g)            -0.30   4.993e-01  0.769   1.642e-02   2.026e-02   3.838e-03
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
    H+              4.703e-04   4.580e-04    -3.328    -3.339    -0.011      0.00
    OH-             4.712e-10   4.585e-10    -9.327    -9.339    -0.012     -4.59
    H2O             5.551e+01   9.925e-01     1.744    -0.003     0.000     18.45
-C(-4)         8.675e-26
-   CH4             8.675e-26   8.676e-26   -25.062   -25.062     0.000     39.07
+C(-4)         8.775e-26
+   CH4             8.775e-26   8.775e-26   -25.057   -25.057     0.000     39.07
 C(4)          4.496e-01
    CO2             4.260e-01   4.261e-01    -0.371    -0.371     0.000     37.01
    (CO2)2          1.155e-02   1.155e-02    -1.937    -1.937     0.000     74.01
    HCO3-           4.703e-04   4.577e-04    -3.328    -3.339    -0.012     25.34
    CO3-2           8.682e-11   7.791e-11   -10.061   -10.108    -0.047     -4.59
-H(0)          1.702e-14
-   H2              8.512e-15   8.512e-15   -14.070   -14.070     0.000     28.56
+H(0)          1.707e-14
+   H2              8.536e-15   8.537e-15   -14.069   -14.069     0.000     28.56
 O(0)          0.000e+00
-   O2              0.000e+00   0.000e+00   -50.458   -50.458     0.000     32.88
+   O2              0.000e+00   0.000e+00   -50.461   -50.461     0.000     32.88
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(348 K,  39 atm)
 
-  CH4(g)          -22.03    -25.06   -3.04  CH4
+  CH4(g)          -22.02    -25.06   -3.04  CH4
   CO2(g)            1.52     -0.37   -1.89  CO2	 Pressure  38.2 atm, phi 0.875
   H2(g)           -10.92    -14.07   -3.15  H2
   H2O(g)           -0.42     -0.00    0.41  H2O	 Pressure   0.5 atm, phi 0.769
@@ -6447,17 +6448,17 @@ H2O(g)            -0.24   5.707e-01  0.679   2.026e-02   2.494e-02   4.679e-03
 ----------------------------Description of solution----------------------------
 
                                        pH  =   3.275      Charge balance
-                                       pe  =   2.069      Adjusted to redox equilibrium
-      Specific Conductance (uS/cm,  75oC)  = 327
-                          Density (g/cm3)  =   0.98185
+                                       pe  =   1.995      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm,  75°C)  = 326
+                          Density (g/cm³)  =   0.98185
                                Volume (L)  =   1.04514
-                        Viscosity (mPa s)  =   0.37903
+                        Viscosity (mPa s)  =   0.38514
                         Activity of water  =   0.990
                  Ionic strength (mol/kgw)  =   5.462e-04
                        Mass of water (kg)  =   9.995e-01
                  Total alkalinity (eq/kg)  =   1.217e-09
                        Total CO2 (mol/kg)  =   6.050e-01
-                         Temperature (oC)  =  75.00
+                         Temperature (°C)  =  75.00
                            Pressure (atm)  = 55.38
                   Electrical balance (eq)  =  -1.216e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
@@ -6468,32 +6469,32 @@ H2O(g)            -0.24   5.707e-01  0.679   2.026e-02   2.494e-02   4.679e-03
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
    H+              5.461e-04   5.309e-04    -3.263    -3.275    -0.012      0.00
    OH-             4.119e-10   3.999e-10    -9.385    -9.398    -0.013     -4.64
    H2O             5.551e+01   9.901e-01     1.744    -0.004     0.000     18.43
-C(-4)         1.494e-25
-   CH4             1.494e-25   1.495e-25   -24.826   -24.825     0.000     39.07
+C(-4)         5.788e-25
+   CH4             5.788e-25   5.789e-25   -24.237   -24.237     0.000     39.07
 C(4)          6.050e-01
    CO2             5.640e-01   5.640e-01    -0.249    -0.249     0.000     36.98
    (CO2)2          2.024e-02   2.024e-02    -1.694    -1.694     0.000     73.95
    HCO3-           5.462e-04   5.305e-04    -3.263    -3.275    -0.013     25.42
    CO3-2           8.903e-11   7.926e-11   -10.050   -10.101    -0.050     -4.41
-H(0)          1.796e-14
-   H2              8.981e-15   8.982e-15   -14.047   -14.047     0.000     28.55
+H(0)          2.520e-14
+   H2              1.260e-14   1.260e-14   -13.900   -13.900     0.000     28.55
 O(0)          0.000e+00
-   O2              0.000e+00   0.000e+00   -50.521   -50.520     0.000     32.83
+   O2              0.000e+00   0.000e+00   -50.815   -50.815     0.000     32.83
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(348 K,  55 atm)
 
-  CH4(g)          -21.78    -24.83   -3.05  CH4
+  CH4(g)          -21.19    -24.24   -3.05  CH4
   CO2(g)            1.66     -0.25   -1.90  CO2	 Pressure  54.8 atm, phi 0.825
-  H2(g)           -10.89    -14.05   -3.16  H2
+  H2(g)           -10.74    -13.90   -3.16  H2
   H2O(g)           -0.41     -0.00    0.41  H2O	 Pressure   0.6 atm, phi 0.679
-  O2(g)           -47.40    -50.52   -3.13  O2
+  O2(g)           -47.69    -50.81   -3.13  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -6542,17 +6543,17 @@ H2O(g)            -0.19   6.497e-01  0.601   2.494e-02   3.056e-02   5.615e-03
 ----------------------------Description of solution----------------------------
 
                                        pH  =   3.236      Charge balance
-                                       pe  =   2.032      Adjusted to redox equilibrium
-      Specific Conductance (uS/cm,  75oC)  = 356
-                          Density (g/cm3)  =   0.98339
+                                       pe  =   2.005      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm,  75°C)  = 354
+                          Density (g/cm³)  =   0.98339
                                Volume (L)  =   1.04871
-                        Viscosity (mPa s)  =   0.37944
+                        Viscosity (mPa s)  =   0.38665
                         Activity of water  =   0.988
                  Ionic strength (mol/kgw)  =   5.986e-04
                        Mass of water (kg)  =   9.994e-01
                  Total alkalinity (eq/kg)  =   1.217e-09
                        Total CO2 (mol/kg)  =   7.238e-01
-                         Temperature (oC)  =  75.00
+                         Temperature (°C)  =  75.00
                            Pressure (atm)  = 70.32
                   Electrical balance (eq)  =  -1.216e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
@@ -6563,32 +6564,32 @@ H2O(g)            -0.19   6.497e-01  0.601   2.494e-02   3.056e-02   5.615e-03
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
    H+              5.986e-04   5.812e-04    -3.223    -3.236    -0.013      0.00
    OH-             3.806e-10   3.691e-10    -9.419    -9.433    -0.013     -4.69
    H2O             5.551e+01   9.882e-01     1.744    -0.005     0.000     18.42
-C(-4)         7.122e-25
-   CH4             7.122e-25   7.123e-25   -24.147   -24.147     0.000     39.07
+C(-4)         1.164e-24
+   CH4             1.164e-24   1.164e-24   -23.934   -23.934     0.000     39.07
 C(4)          7.238e-01
    CO2             6.667e-01   6.667e-01    -0.176    -0.176     0.000     36.95
    (CO2)2          2.828e-02   2.829e-02    -1.548    -1.548     0.000     73.90
    HCO3-           5.986e-04   5.807e-04    -3.223    -3.236    -0.013     25.49
    CO3-2           9.086e-11   8.049e-11   -10.042   -10.094    -0.053     -4.25
-H(0)          2.518e-14
-   H2              1.259e-14   1.259e-14   -13.900   -13.900     0.000     28.54
+H(0)          2.847e-14
+   H2              1.423e-14   1.424e-14   -13.847   -13.847     0.000     28.54
 O(0)          0.000e+00
-   O2              0.000e+00   0.000e+00   -50.828   -50.828     0.000     32.79
+   O2              0.000e+00   0.000e+00   -50.934   -50.934     0.000     32.79
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(348 K,  70 atm)
 
-  CH4(g)          -21.09    -24.15   -3.05  CH4
+  CH4(g)          -20.88    -23.93   -3.05  CH4
   CO2(g)            1.74     -0.18   -1.91  CO2	 Pressure  69.7 atm, phi 0.782
-  H2(g)           -10.74    -13.90   -3.16  H2
+  H2(g)           -10.68    -13.85   -3.16  H2
   H2O(g)           -0.41     -0.01    0.40  H2O	 Pressure   0.6 atm, phi 0.601
-  O2(g)           -47.69    -50.83   -3.13  O2
+  O2(g)           -47.80    -50.93   -3.13  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -6637,17 +6638,17 @@ H2O(g)            -0.13   7.364e-01  0.534   3.056e-02   3.718e-02   6.627e-03
 ----------------------------Description of solution----------------------------
 
                                        pH  =   3.209      Charge balance
-                                       pe  =   2.092      Adjusted to redox equilibrium
-      Specific Conductance (uS/cm,  75oC)  = 376
-                          Density (g/cm3)  =   0.98464
+                                       pe  =   1.984      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm,  75°C)  = 374
+                          Density (g/cm³)  =   0.98464
                                Volume (L)  =   1.05128
-                        Viscosity (mPa s)  =   0.37980
+                        Viscosity (mPa s)  =   0.38784
                         Activity of water  =   0.987
                  Ionic strength (mol/kgw)  =   6.364e-04
                        Mass of water (kg)  =   9.993e-01
                  Total alkalinity (eq/kg)  =   1.216e-09
                        Total CO2 (mol/kg)  =   8.142e-01
-                         Temperature (oC)  =  75.00
+                         Temperature (°C)  =  75.00
                            Pressure (atm)  = 83.65
                   Electrical balance (eq)  =  -1.216e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
@@ -6658,32 +6659,32 @@ H2O(g)            -0.13   7.364e-01  0.534   3.056e-02   3.718e-02   6.627e-03
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
    H+              6.364e-04   6.174e-04    -3.196    -3.209    -0.013      0.00
    OH-             3.620e-10   3.507e-10    -9.441    -9.455    -0.014     -4.73
    H2O             5.551e+01   9.867e-01     1.744    -0.006     0.000     18.41
-C(-4)         4.194e-25
-   CH4             4.194e-25   4.195e-25   -24.377   -24.377     0.000     39.07
+C(-4)         3.073e-24
+   CH4             3.073e-24   3.073e-24   -23.512   -23.512     0.000     39.07
 C(4)          8.142e-01
    CO2             7.432e-01   7.433e-01    -0.129    -0.129     0.000     36.92
    (CO2)2          3.515e-02   3.516e-02    -1.454    -1.454     0.000     73.85
    HCO3-           6.364e-04   6.169e-04    -3.196    -3.210    -0.014     25.55
    CO3-2           9.243e-11   8.159e-11   -10.034   -10.088    -0.054     -4.11
-H(0)          2.126e-14
-   H2              1.063e-14   1.063e-14   -13.973   -13.973     0.000     28.54
+H(0)          3.498e-14
+   H2              1.749e-14   1.749e-14   -13.757   -13.757     0.000     28.54
 O(0)          0.000e+00
-   O2              0.000e+00   0.000e+00   -50.693   -50.693     0.000     32.75
+   O2              0.000e+00   0.000e+00   -51.125   -51.125     0.000     32.75
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(348 K,  84 atm)
 
-  CH4(g)          -21.32    -24.38   -3.06  CH4
+  CH4(g)          -20.45    -23.51   -3.06  CH4
   CO2(g)            1.79     -0.13   -1.92  CO2	 Pressure  82.9 atm, phi 0.746
-  H2(g)           -10.80    -13.97   -3.17  H2
+  H2(g)           -10.59    -13.76   -3.17  H2
   H2O(g)           -0.41     -0.01    0.40  H2O	 Pressure   0.7 atm, phi 0.534
-  O2(g)           -47.55    -50.69   -3.14  O2
+  O2(g)           -47.99    -51.13   -3.14  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -6732,17 +6733,17 @@ H2O(g)            -0.08   8.308e-01  0.476   3.718e-02   4.488e-02   7.699e-03
 ----------------------------Description of solution----------------------------
 
                                        pH  =   3.191      Charge balance
-                                       pe  =   2.141      Adjusted to redox equilibrium
-      Specific Conductance (uS/cm,  75oC)  = 391
-                          Density (g/cm3)  =   0.98568
+                                       pe  =   1.945      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm,  75°C)  = 389
+                          Density (g/cm³)  =   0.98568
                                Volume (L)  =   1.05312
-                        Viscosity (mPa s)  =   0.38013
+                        Viscosity (mPa s)  =   0.38880
                         Activity of water  =   0.986
                  Ionic strength (mol/kgw)  =   6.648e-04
                        Mass of water (kg)  =   9.992e-01
                  Total alkalinity (eq/kg)  =   1.217e-09
                        Total CO2 (mol/kg)  =   8.833e-01
-                         Temperature (oC)  =  75.00
+                         Temperature (°C)  =  75.00
                            Pressure (atm)  = 95.56
                   Electrical balance (eq)  =  -1.216e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
@@ -6753,32 +6754,32 @@ H2O(g)            -0.08   8.308e-01  0.476   3.718e-02   4.488e-02   7.699e-03
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
    H+              6.648e-04   6.445e-04    -3.177    -3.191    -0.013      0.00
    OH-             3.500e-10   3.389e-10    -9.456    -9.470    -0.014     -4.77
    H2O             5.551e+01   9.857e-01     1.744    -0.006     0.000     18.40
-C(-4)         2.526e-25
-   CH4             2.526e-25   2.526e-25   -24.598   -24.598     0.000     39.06
+C(-4)         9.441e-24
+   CH4             9.441e-24   9.442e-24   -23.025   -23.025     0.000     39.06
 C(4)          8.833e-01
    CO2             8.010e-01   8.010e-01    -0.096    -0.096     0.000     36.90
    (CO2)2          4.082e-02   4.083e-02    -1.389    -1.389     0.000     73.80
    HCO3-           6.648e-04   6.439e-04    -3.177    -3.191    -0.014     25.60
    CO3-2           9.379e-11   8.258e-11   -10.028   -10.083    -0.055     -3.99
-H(0)          1.823e-14
-   H2              9.115e-15   9.116e-15   -14.040   -14.040     0.000     28.53
+H(0)          4.508e-14
+   H2              2.254e-14   2.254e-14   -13.647   -13.647     0.000     28.53
 O(0)          0.000e+00
-   O2              0.000e+00   0.000e+00   -50.570   -50.570     0.000     32.72
+   O2              0.000e+00   0.000e+00   -51.356   -51.356     0.000     32.72
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(348 K,  96 atm)
 
-  CH4(g)          -21.53    -24.60   -3.07  CH4
+  CH4(g)          -19.96    -23.02   -3.07  CH4
   CO2(g)            1.83     -0.10   -1.93  CO2	 Pressure  94.7 atm, phi 0.714
-  H2(g)           -10.87    -14.04   -3.17  H2
+  H2(g)           -10.47    -13.65   -3.17  H2
   H2O(g)           -0.40     -0.01    0.40  H2O	 Pressure   0.8 atm, phi 0.476
-  O2(g)           -47.42    -50.57   -3.15  O2
+  O2(g)           -48.21    -51.36   -3.15  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -6827,17 +6828,17 @@ H2O(g)            -0.03   9.337e-01  0.426   4.488e-02   5.370e-02   8.815e-03
 ----------------------------Description of solution----------------------------
 
                                        pH  =   3.177      Charge balance
-                                       pe  =   2.127      Adjusted to redox equilibrium
-      Specific Conductance (uS/cm,  75oC)  = 402
-                          Density (g/cm3)  =   0.98654
+                                       pe  =   1.879      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm,  75°C)  = 400
+                          Density (g/cm³)  =   0.98654
                                Volume (L)  =   1.05442
-                        Viscosity (mPa s)  =   0.38042
+                        Viscosity (mPa s)  =   0.38959
                         Activity of water  =   0.985
                  Ionic strength (mol/kgw)  =   6.867e-04
                        Mass of water (kg)  =   9.990e-01
                  Total alkalinity (eq/kg)  =   1.218e-09
                        Total CO2 (mol/kg)  =   9.370e-01
-                         Temperature (oC)  =  75.00
+                         Temperature (°C)  =  75.00
                            Pressure (atm)  = 106.37
                   Electrical balance (eq)  =  -1.216e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
@@ -6848,32 +6849,32 @@ H2O(g)            -0.03   9.337e-01  0.426   4.488e-02   5.370e-02   8.815e-03
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
    H+              6.867e-04   6.655e-04    -3.163    -3.177    -0.014      0.00
    OH-             3.419e-10   3.308e-10    -9.466    -9.480    -0.014     -4.81
    H2O             5.551e+01   9.848e-01     1.744    -0.007     0.000     18.39
-C(-4)         4.446e-25
-   CH4             4.446e-25   4.446e-25   -24.352   -24.352     0.000     39.06
+C(-4)         4.230e-23
+   CH4             4.230e-23   4.231e-23   -22.374   -22.374     0.000     39.06
 C(4)          9.370e-01
    CO2             8.454e-01   8.455e-01    -0.073    -0.073     0.000     36.88
    (CO2)2          4.548e-02   4.549e-02    -1.342    -1.342     0.000     73.77
    HCO3-           6.867e-04   6.649e-04    -3.163    -3.177    -0.014     25.65
    CO3-2           9.501e-11   8.349e-11   -10.022   -10.078    -0.056     -3.88
-H(0)          2.056e-14
-   H2              1.028e-14   1.028e-14   -13.988   -13.988     0.000     28.53
+H(0)          6.421e-14
+   H2              3.211e-14   3.211e-14   -13.493   -13.493     0.000     28.53
 O(0)          0.000e+00
-   O2              0.000e+00   0.000e+00   -50.684   -50.683     0.000     32.69
+   O2              0.000e+00   0.000e+00   -51.673   -51.673     0.000     32.69
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(348 K, 106 atm)
 
-  CH4(g)          -21.28    -24.35   -3.08  CH4
+  CH4(g)          -19.30    -22.37   -3.08  CH4
   CO2(g)            1.86     -0.07   -1.93  CO2	 Pressure 105.4 atm, phi 0.687
-  H2(g)           -10.81    -13.99   -3.18  H2
+  H2(g)           -10.31    -13.49   -3.18  H2
   H2O(g)           -0.40     -0.01    0.39  H2O	 Pressure   0.9 atm, phi 0.426
-  O2(g)           -47.53    -50.68   -3.15  O2
+  O2(g)           -48.52    -51.67   -3.15  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -6922,17 +6923,17 @@ H2O(g)             0.02   1.046e+00  0.383   5.370e-02   6.365e-02   9.958e-03
 ----------------------------Description of solution----------------------------
 
                                        pH  =   3.166      Charge balance
-                                       pe  =   2.251      Adjusted to redox equilibrium
-      Specific Conductance (uS/cm,  75oC)  = 411
-                          Density (g/cm3)  =   0.98730
+                                       pe  =   1.968      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm,  75°C)  = 409
+                          Density (g/cm³)  =   0.98730
                                Volume (L)  =   1.05534
-                        Viscosity (mPa s)  =   0.38069
+                        Viscosity (mPa s)  =   0.39026
                         Activity of water  =   0.984
                  Ionic strength (mol/kgw)  =   7.045e-04
                        Mass of water (kg)  =   9.988e-01
                  Total alkalinity (eq/kg)  =   1.218e-09
                        Total CO2 (mol/kg)  =   9.802e-01
-                         Temperature (oC)  =  75.00
+                         Temperature (°C)  =  75.00
                            Pressure (atm)  = 116.43
                   Electrical balance (eq)  =  -1.216e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
@@ -6943,32 +6944,32 @@ H2O(g)             0.02   1.046e+00  0.383   5.370e-02   6.365e-02   9.958e-03
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
    H+              7.045e-04   6.825e-04    -3.152    -3.166    -0.014      0.00
    OH-             3.360e-10   3.251e-10    -9.474    -9.488    -0.014     -4.84
    H2O             5.551e+01   9.842e-01     1.744    -0.007     0.000     18.38
-C(-4)         5.673e-26
-   CH4             5.673e-26   5.674e-26   -25.246   -25.246     0.000     39.06
+C(-4)         1.039e-23
+   CH4             1.039e-23   1.039e-23   -22.983   -22.983     0.000     39.06
 C(4)          9.802e-01
    CO2             8.807e-01   8.808e-01    -0.055    -0.055     0.000     36.87
    (CO2)2          4.936e-02   4.937e-02    -1.307    -1.307     0.000     73.73
    HCO3-           7.045e-04   6.819e-04    -3.152    -3.166    -0.014     25.70
    CO3-2           9.612e-11   8.434e-11   -10.017   -10.074    -0.057     -3.78
-H(0)          1.208e-14
-   H2              6.040e-15   6.041e-15   -14.219   -14.219     0.000     28.52
+H(0)          4.444e-14
+   H2              2.222e-14   2.222e-14   -13.653   -13.653     0.000     28.52
 O(0)          0.000e+00
-   O2              0.000e+00   0.000e+00   -50.230   -50.230     0.000     32.67
+   O2              0.000e+00   0.000e+00   -51.362   -51.362     0.000     32.67
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(348 K, 116 atm)
 
-  CH4(g)          -22.16    -25.25   -3.08  CH4
+  CH4(g)          -19.90    -22.98   -3.08  CH4
   CO2(g)            1.88     -0.06   -1.94  CO2	 Pressure 115.4 atm, phi 0.662
-  H2(g)           -11.04    -14.22   -3.18  H2
+  H2(g)           -10.47    -13.65   -3.18  H2
   H2O(g)           -0.40     -0.01    0.39  H2O	 Pressure   1.0 atm, phi 0.383
-  O2(g)           -47.07    -50.23   -3.16  O2
+  O2(g)           -48.21    -51.36   -3.16  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -7017,53 +7018,53 @@ H2O(g)             0.07   1.170e+00  0.344   6.365e-02   7.477e-02   1.111e-02
 ----------------------------Description of solution----------------------------
 
                                        pH  =   3.157      Charge balance
-                                       pe  =  11.237      Adjusted to redox equilibrium
-      Specific Conductance (uS/cm,  75oC)  = 419
-                          Density (g/cm3)  =   0.98799
+                                       pe  =   2.153      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm,  75°C)  = 417
+                          Density (g/cm³)  =   0.98799
                                Volume (L)  =   1.05600
-                        Viscosity (mPa s)  =   0.38095
+                        Viscosity (mPa s)  =   0.39085
                         Activity of water  =   0.984
                  Ionic strength (mol/kgw)  =   7.197e-04
                        Mass of water (kg)  =   9.986e-01
                  Total alkalinity (eq/kg)  =   1.218e-09
                        Total CO2 (mol/kg)  =   1.016e+00
-                         Temperature (oC)  =  75.00
+                         Temperature (°C)  =  75.00
                            Pressure (atm)  = 126.11
                   Electrical balance (eq)  =  -1.216e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  32
+                               Iterations  =  26
                                   Total H  = 1.108629e+02
                                   Total O  = 5.746111e+01
 
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
    H+              7.197e-04   6.970e-04    -3.143    -3.157    -0.014      0.00
    OH-             3.316e-10   3.207e-10    -9.479    -9.494    -0.015     -4.87
    H2O             5.551e+01   9.836e-01     1.744    -0.007     0.000     18.38
-C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00   -97.049   -97.049     0.000     39.06
+C(-4)         4.141e-25
+   CH4             4.141e-25   4.141e-25   -24.383   -24.383     0.000     39.06
 C(4)          1.016e+00
    CO2             9.101e-01   9.102e-01    -0.041    -0.041     0.000     36.85
    (CO2)2          5.270e-02   5.271e-02    -1.278    -1.278     0.000     73.70
    HCO3-           7.197e-04   6.963e-04    -3.143    -3.157    -0.014     25.74
    CO3-2           9.718e-11   8.517e-11   -10.012   -10.070    -0.057     -3.68
-H(0)          1.333e-32
-   H2              6.667e-33   6.669e-33   -32.176   -32.176     0.000     28.52
-O(0)          9.477e-15
-   O2              4.739e-15   4.739e-15   -14.324   -14.324     0.000     32.64
+H(0)          1.956e-14
+   H2              9.781e-15   9.783e-15   -14.010   -14.010     0.000     28.52
+O(0)          0.000e+00
+   O2              0.000e+00   0.000e+00   -50.657   -50.657     0.000     32.64
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(348 K, 126 atm)
 
-  CH4(g)          -93.96    -97.05   -3.09  CH4
+  CH4(g)          -21.30    -24.38   -3.09  CH4
   CO2(g)            1.90     -0.04   -1.94  CO2	 Pressure 124.9 atm, phi 0.640
-  H2(g)           -28.99    -32.18   -3.19  H2
+  H2(g)           -10.82    -14.01   -3.19  H2
   H2O(g)           -0.40     -0.01    0.39  H2O	 Pressure   1.2 atm, phi 0.344
-  O2(g)           -11.16    -14.32   -3.16  O2
+  O2(g)           -47.50    -50.66   -3.16  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -7112,17 +7113,17 @@ H2O(g)             0.12   1.308e+00  0.310   7.477e-02   8.703e-02   1.226e-02
 ----------------------------Description of solution----------------------------
 
                                        pH  =   3.149      Charge balance
-                                       pe  =  11.175      Adjusted to redox equilibrium
-      Specific Conductance (uS/cm,  75oC)  = 426
-                          Density (g/cm3)  =   0.98864
+                                       pe  =   2.246      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm,  75°C)  = 424
+                          Density (g/cm³)  =   0.98864
                                Volume (L)  =   1.05647
-                        Viscosity (mPa s)  =   0.38121
+                        Viscosity (mPa s)  =   0.39141
                         Activity of water  =   0.983
                  Ionic strength (mol/kgw)  =   7.333e-04
                        Mass of water (kg)  =   9.984e-01
                  Total alkalinity (eq/kg)  =   1.218e-09
                        Total CO2 (mol/kg)  =   1.048e+00
-                         Temperature (oC)  =  75.00
+                         Temperature (°C)  =  75.00
                            Pressure (atm)  = 135.84
                   Electrical balance (eq)  =  -1.216e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
@@ -7133,32 +7134,32 @@ H2O(g)             0.12   1.308e+00  0.310   7.477e-02   8.703e-02   1.226e-02
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
    H+              7.333e-04   7.100e-04    -3.135    -3.149    -0.014      0.00
    OH-             3.281e-10   3.172e-10    -9.484    -9.499    -0.015     -4.90
    H2O             5.551e+01   9.831e-01     1.744    -0.007     0.000     18.37
-C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00   -96.489   -96.489     0.000     39.06
+C(-4)         8.872e-26
+   CH4             8.872e-26   8.874e-26   -25.052   -25.052     0.000     39.06
 C(4)          1.048e+00
    CO2             9.357e-01   9.358e-01    -0.029    -0.029     0.000     36.83
    (CO2)2          5.571e-02   5.572e-02    -1.254    -1.254     0.000     73.66
    HCO3-           7.333e-04   7.093e-04    -3.135    -3.149    -0.014     25.78
    CO3-2           9.824e-11   8.600e-11   -10.008   -10.065    -0.058     -3.59
-H(0)          1.816e-32
-   H2              9.079e-33   9.080e-33   -32.042   -32.042     0.000     28.51
-O(0)          5.016e-15
-   O2              2.508e-15   2.508e-15   -14.601   -14.601     0.000     32.62
+H(0)          1.313e-14
+   H2              6.565e-15   6.566e-15   -14.183   -14.183     0.000     28.51
+O(0)          0.000e+00
+   O2              0.000e+00   0.000e+00   -50.319   -50.319     0.000     32.62
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(348 K, 136 atm)
 
-  CH4(g)          -93.40    -96.49   -3.09  CH4
+  CH4(g)          -21.96    -25.05   -3.09  CH4
   CO2(g)            1.92     -0.03   -1.95  CO2	 Pressure 134.5 atm, phi 0.618
-  H2(g)           -28.85    -32.04   -3.19  H2
+  H2(g)           -10.99    -14.18   -3.19  H2
   H2O(g)           -0.39     -0.01    0.39  H2O	 Pressure   1.3 atm, phi 0.310
-  O2(g)           -11.44    -14.60   -3.16  O2
+  O2(g)           -47.15    -50.32   -3.16  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -7207,53 +7208,53 @@ H2O(g)             0.17   1.463e+00  0.278   8.703e-02   1.004e-01   1.338e-02
 ----------------------------Description of solution----------------------------
 
                                        pH  =   3.141      Charge balance
-                                       pe  =   2.144      Adjusted to redox equilibrium
-      Specific Conductance (uS/cm,  75oC)  = 433
-                          Density (g/cm3)  =   0.98930
+                                       pe  =   2.060      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm,  75°C)  = 431
+                          Density (g/cm³)  =   0.98930
                                Volume (L)  =   1.05681
-                        Viscosity (mPa s)  =   0.38149
+                        Viscosity (mPa s)  =   0.39196
                         Activity of water  =   0.983
                  Ionic strength (mol/kgw)  =   7.462e-04
                        Mass of water (kg)  =   9.982e-01
-                 Total alkalinity (eq/kg)  =   1.217e-09
+                 Total alkalinity (eq/kg)  =   1.219e-09
                        Total CO2 (mol/kg)  =   1.077e+00
-                         Temperature (oC)  =  75.00
+                         Temperature (°C)  =  75.00
                            Pressure (atm)  = 146.06
-                  Electrical balance (eq)  =  -1.215e-09
+                  Electrical balance (eq)  =  -1.216e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  29
+                               Iterations  =  22
                                   Total H  = 1.108116e+02
                                   Total O  = 5.755578e+01
 
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
    H+              7.462e-04   7.224e-04    -3.127    -3.141    -0.014      0.00
    OH-             3.252e-10   3.143e-10    -9.488    -9.503    -0.015     -4.94
    H2O             5.551e+01   9.827e-01     1.744    -0.008     0.000     18.36
-C(-4)         6.783e-25
-   CH4             6.783e-25   6.784e-25   -24.169   -24.168     0.000     39.05
+C(-4)         3.179e-24
+   CH4             3.179e-24   3.180e-24   -23.498   -23.498     0.000     39.05
 C(4)          1.077e+00
    CO2             9.591e-01   9.592e-01    -0.018    -0.018     0.000     36.81
    (CO2)2          5.854e-02   5.855e-02    -1.233    -1.232     0.000     73.63
    HCO3-           7.462e-04   7.216e-04    -3.127    -3.142    -0.015     25.82
    CO3-2           9.935e-11   8.688e-11   -10.003   -10.061    -0.058     -3.49
-H(0)          2.155e-14
-   H2              1.077e-14   1.078e-14   -13.968   -13.968     0.000     28.51
+H(0)          3.171e-14
+   H2              1.585e-14   1.586e-14   -13.800   -13.800     0.000     28.51
 O(0)          0.000e+00
-   O2              0.000e+00   0.000e+00   -50.758   -50.758     0.000     32.59
+   O2              0.000e+00   0.000e+00   -51.093   -51.093     0.000     32.59
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(348 K, 146 atm)
 
-  CH4(g)          -21.07    -24.17   -3.10  CH4
+  CH4(g)          -20.40    -23.50   -3.10  CH4
   CO2(g)            1.94     -0.02   -1.95  CO2	 Pressure 144.6 atm, phi 0.598
-  H2(g)           -10.77    -13.97   -3.20  H2
+  H2(g)           -10.60    -13.80   -3.20  H2
   H2O(g)           -0.39     -0.01    0.38  H2O	 Pressure   1.5 atm, phi 0.278
-  O2(g)           -47.59    -50.76   -3.17  O2
+  O2(g)           -47.92    -51.09   -3.17  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -7302,53 +7303,53 @@ H2O(g)             0.21   1.640e+00  0.250   1.004e-01   1.149e-01   1.446e-02
 ----------------------------Description of solution----------------------------
 
                                        pH  =   3.134      Charge balance
-                                       pe  =  11.244      Adjusted to redox equilibrium
-      Specific Conductance (uS/cm,  75oC)  = 440
-                          Density (g/cm3)  =   0.98999
+                                       pe  =   1.950      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm,  75°C)  = 437
+                          Density (g/cm³)  =   0.98999
                                Volume (L)  =   1.05704
-                        Viscosity (mPa s)  =   0.38179
+                        Viscosity (mPa s)  =   0.39252
                         Activity of water  =   0.982
                  Ionic strength (mol/kgw)  =   7.592e-04
                        Mass of water (kg)  =   9.979e-01
-                 Total alkalinity (eq/kg)  =   1.218e-09
+                 Total alkalinity (eq/kg)  =   1.220e-09
                        Total CO2 (mol/kg)  =   1.105e+00
-                         Temperature (oC)  =  75.00
+                         Temperature (°C)  =  75.00
                            Pressure (atm)  = 157.24
-                  Electrical balance (eq)  =  -1.215e-09
+                  Electrical balance (eq)  =  -1.217e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  37
+                               Iterations  =  19
                                   Total H  = 1.107827e+02
                                   Total O  = 5.759684e+01
 
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
    H+              7.591e-04   7.347e-04    -3.120    -3.134    -0.014      0.00
    OH-             3.226e-10   3.117e-10    -9.491    -9.506    -0.015     -4.97
    H2O             5.551e+01   9.822e-01     1.744    -0.008     0.000     18.35
-C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00   -96.909   -96.909     0.000     39.05
+C(-4)         2.777e-23
+   CH4             2.777e-23   2.777e-23   -22.556   -22.556     0.000     39.05
 C(4)          1.105e+00
    CO2             9.817e-01   9.818e-01    -0.008    -0.008     0.000     36.79
    (CO2)2          6.132e-02   6.133e-02    -1.212    -1.212     0.000     73.59
    HCO3-           7.592e-04   7.339e-04    -3.120    -3.134    -0.015     25.87
    CO3-2           1.006e-10   8.786e-11    -9.998   -10.056    -0.059     -3.38
-H(0)          1.389e-32
-   H2              6.943e-33   6.944e-33   -32.158   -32.158     0.000     28.50
-O(0)          8.229e-15
-   O2              4.115e-15   4.115e-15   -14.386   -14.386     0.000     32.56
+H(0)          5.378e-14
+   H2              2.689e-14   2.690e-14   -13.570   -13.570     0.000     28.50
+O(0)          0.000e+00
+   O2              0.000e+00   0.000e+00   -51.562   -51.562     0.000     32.56
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(348 K, 157 atm)
 
-  CH4(g)          -93.80    -96.91   -3.11  CH4
+  CH4(g)          -19.45    -22.56   -3.11  CH4
   CO2(g)            1.95     -0.01   -1.96  CO2	 Pressure 155.6 atm, phi 0.577
-  H2(g)           -28.96    -32.16   -3.20  H2
+  H2(g)           -10.37    -13.57   -3.20  H2
   H2O(g)           -0.39     -0.01    0.38  H2O	 Pressure   1.6 atm, phi 0.250
-  O2(g)           -11.21    -14.39   -3.18  O2
+  O2(g)           -48.39    -51.56   -3.18  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -7397,19 +7398,19 @@ H2O(g)             0.27   1.845e+00  0.224   1.149e-01   1.303e-01   1.547e-02
 ----------------------------Description of solution----------------------------
 
                                        pH  =   3.126      Charge balance
-                                       pe  =  11.176      Adjusted to redox equilibrium
-      Specific Conductance (uS/cm,  75oC)  = 447
-                          Density (g/cm3)  =   0.99075
+                                       pe  =   1.990      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm,  75°C)  = 444
+                          Density (g/cm³)  =   0.99075
                                Volume (L)  =   1.05719
-                        Viscosity (mPa s)  =   0.38213
+                        Viscosity (mPa s)  =   0.39313
                         Activity of water  =   0.982
                  Ionic strength (mol/kgw)  =   7.726e-04
                        Mass of water (kg)  =   9.976e-01
-                 Total alkalinity (eq/kg)  =   1.218e-09
+                 Total alkalinity (eq/kg)  =   1.220e-09
                        Total CO2 (mol/kg)  =   1.133e+00
-                         Temperature (oC)  =  75.00
+                         Temperature (°C)  =  75.00
                            Pressure (atm)  = 169.89
-                  Electrical balance (eq)  =  -1.215e-09
+                  Electrical balance (eq)  =  -1.217e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
                                Iterations  =  24
                                   Total H  = 1.107517e+02
@@ -7418,32 +7419,32 @@ H2O(g)             0.27   1.845e+00  0.224   1.149e-01   1.303e-01   1.547e-02
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
    H+              7.726e-04   7.475e-04    -3.112    -3.126    -0.014      0.00
    OH-             3.204e-10   3.095e-10    -9.494    -9.509    -0.015     -5.01
    H2O             5.551e+01   9.818e-01     1.744    -0.008     0.000     18.34
-C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00   -96.305   -96.305     0.000     39.05
+C(-4)         1.540e-23
+   CH4             1.540e-23   1.540e-23   -22.812   -22.812     0.000     39.05
 C(4)          1.133e+00
    CO2             1.004e+00   1.004e+00     0.002     0.002     0.000     36.77
    (CO2)2          6.416e-02   6.417e-02    -1.193    -1.193     0.000     73.54
    HCO3-           7.726e-04   7.468e-04    -3.112    -3.127    -0.015     25.92
    CO3-2           1.019e-10   8.896e-11    -9.992   -10.051    -0.059     -3.26
-H(0)          1.938e-32
-   H2              9.688e-33   9.690e-33   -32.014   -32.014     0.000     28.50
-O(0)          4.126e-15
-   O2              2.063e-15   2.063e-15   -14.686   -14.685     0.000     32.53
+H(0)          4.576e-14
+   H2              2.288e-14   2.288e-14   -13.641   -13.640     0.000     28.50
+O(0)          0.000e+00
+   O2              0.000e+00   0.000e+00   -51.432   -51.432     0.000     32.53
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(348 K, 170 atm)
 
-  CH4(g)          -93.19    -96.31   -3.11  CH4
+  CH4(g)          -19.70    -22.81   -3.11  CH4
   CO2(g)            1.97      0.00   -1.97  CO2	 Pressure 168.0 atm, phi 0.555
-  H2(g)           -28.81    -32.01   -3.21  H2
+  H2(g)           -10.43    -13.64   -3.21  H2
   H2O(g)           -0.38     -0.01    0.38  H2O	 Pressure   1.8 atm, phi 0.224
-  O2(g)           -11.50    -14.69   -3.18  O2
+  O2(g)           -48.25    -51.43   -3.18  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -7492,19 +7493,19 @@ H2O(g)             0.32   2.085e+00  0.200   1.303e-01   1.467e-01   1.639e-02
 ----------------------------Description of solution----------------------------
 
                                        pH  =   3.118      Charge balance
-                                       pe  =  11.226      Adjusted to redox equilibrium
-      Specific Conductance (uS/cm,  75oC)  = 454
-                          Density (g/cm3)  =   0.99159
+                                       pe  =   2.109      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm,  75°C)  = 452
+                          Density (g/cm³)  =   0.99159
                                Volume (L)  =   1.05726
-                        Viscosity (mPa s)  =   0.38252
+                        Viscosity (mPa s)  =   0.39381
                         Activity of water  =   0.981
                  Ionic strength (mol/kgw)  =   7.871e-04
                        Mass of water (kg)  =   9.973e-01
-                 Total alkalinity (eq/kg)  =   1.217e-09
+                 Total alkalinity (eq/kg)  =   1.219e-09
                        Total CO2 (mol/kg)  =   1.162e+00
-                         Temperature (oC)  =  75.00
+                         Temperature (°C)  =  75.00
                            Pressure (atm)  = 184.57
-                  Electrical balance (eq)  =  -1.214e-09
+                  Electrical balance (eq)  =  -1.216e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
                                Iterations  =  28
                                   Total H  = 1.107190e+02
@@ -7513,32 +7514,32 @@ H2O(g)             0.32   2.085e+00  0.200   1.303e-01   1.467e-01   1.639e-02
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
    H+              7.871e-04   7.614e-04    -3.104    -3.118    -0.014      0.00
    OH-             3.184e-10   3.074e-10    -9.497    -9.512    -0.015     -5.05
    H2O             5.551e+01   9.814e-01     1.744    -0.008     0.000     18.33
-C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00   -96.635   -96.635     0.000     39.05
+C(-4)         1.984e-24
+   CH4             1.984e-24   1.984e-24   -23.703   -23.702     0.000     39.05
 C(4)          1.162e+00
    CO2             1.027e+00   1.027e+00     0.012     0.012     0.000     36.75
    (CO2)2          6.714e-02   6.716e-02    -1.173    -1.173     0.000     73.49
    HCO3-           7.871e-04   7.606e-04    -3.104    -3.119    -0.015     25.99
    CO3-2           1.035e-10   9.026e-11    -9.985   -10.045    -0.060     -3.12
-H(0)          1.578e-32
-   H2              7.890e-33   7.891e-33   -32.103   -32.103     0.000     28.49
-O(0)          6.050e-15
-   O2              3.025e-15   3.026e-15   -14.519   -14.519     0.000     32.49
+H(0)          2.699e-14
+   H2              1.350e-14   1.350e-14   -13.870   -13.870     0.000     28.49
+O(0)          0.000e+00
+   O2              0.000e+00   0.000e+00   -50.986   -50.986     0.000     32.49
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(348 K, 185 atm)
 
-  CH4(g)          -93.51    -96.64   -3.12  CH4
+  CH4(g)          -20.58    -23.70   -3.12  CH4
   CO2(g)            1.99      0.01   -1.98  CO2	 Pressure 182.5 atm, phi 0.533
-  H2(g)           -28.89    -32.10   -3.21  H2
+  H2(g)           -10.66    -13.87   -3.21  H2
   H2O(g)           -0.38     -0.01    0.37  H2O	 Pressure   2.1 atm, phi 0.200
-  O2(g)           -11.33    -14.52   -3.19  O2
+  O2(g)           -47.80    -50.99   -3.19  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -7587,19 +7588,19 @@ H2O(g)             0.37   2.368e+00  0.178   1.467e-01   1.639e-01   1.719e-02
 ----------------------------Description of solution----------------------------
 
                                        pH  =   3.110      Charge balance
-                                       pe  =  11.350      Adjusted to redox equilibrium
-      Specific Conductance (uS/cm,  75oC)  = 462
-                          Density (g/cm3)  =   0.99256
+                                       pe  =   2.181      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm,  75°C)  = 460
+                          Density (g/cm³)  =   0.99256
                                Volume (L)  =   1.05726
-                        Viscosity (mPa s)  =   0.38298
+                        Viscosity (mPa s)  =   0.39457
                         Activity of water  =   0.981
                  Ionic strength (mol/kgw)  =   8.031e-04
                        Mass of water (kg)  =   9.970e-01
-                 Total alkalinity (eq/kg)  =   1.215e-09
+                 Total alkalinity (eq/kg)  =   1.217e-09
                        Total CO2 (mol/kg)  =   1.193e+00
-                         Temperature (oC)  =  75.00
+                         Temperature (°C)  =  75.00
                            Pressure (atm)  = 201.89
-                  Electrical balance (eq)  =  -1.211e-09
+                  Electrical balance (eq)  =  -1.213e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
                                Iterations  =  30
                                   Total H  = 1.106846e+02
@@ -7608,32 +7609,32 @@ H2O(g)             0.37   2.368e+00  0.178   1.467e-01   1.639e-01   1.719e-02
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
    H+              8.031e-04   7.766e-04    -3.095    -3.110    -0.015      0.00
    OH-             3.166e-10   3.056e-10    -9.499    -9.515    -0.015     -5.11
    H2O             5.551e+01   9.809e-01     1.744    -0.008     0.000     18.32
-C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00   -97.563   -97.563     0.000     39.04
+C(-4)         6.179e-25
+   CH4             6.179e-25   6.180e-25   -24.209   -24.209     0.000     39.04
 C(4)          1.193e+00
    CO2             1.051e+00   1.052e+00     0.022     0.022     0.000     36.72
    (CO2)2          7.034e-02   7.035e-02    -1.153    -1.153     0.000     73.43
    HCO3-           8.031e-04   7.758e-04    -3.095    -3.110    -0.015     26.06
    CO3-2           1.054e-10   9.180e-11    -9.977   -10.037    -0.060     -2.95
-H(0)          9.091e-33
-   H2              4.545e-33   4.546e-33   -32.342   -32.342     0.000     28.49
-O(0)          1.764e-14
-   O2              8.820e-15   8.822e-15   -14.055   -14.054     0.000     32.45
+H(0)          1.982e-14
+   H2              9.909e-15   9.911e-15   -14.004   -14.004     0.000     28.49
+O(0)          0.000e+00
+   O2              0.000e+00   0.000e+00   -50.731   -50.731     0.000     32.45
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(348 K, 202 atm)
 
-  CH4(g)          -94.43    -97.56   -3.13  CH4
+  CH4(g)          -21.08    -24.21   -3.13  CH4
   CO2(g)            2.01      0.02   -1.99  CO2	 Pressure 199.5 atm, phi 0.510
-  H2(g)           -29.12    -32.34   -3.22  H2
+  H2(g)           -10.78    -14.00   -3.22  H2
   H2O(g)           -0.38     -0.01    0.37  H2O	 Pressure   2.4 atm, phi 0.178
-  O2(g)           -10.86    -14.05   -3.20  O2
+  O2(g)           -47.53    -50.73   -3.20  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -7682,19 +7683,19 @@ H2O(g)             0.43   2.704e+00  0.158   1.639e-01   1.818e-01   1.784e-02
 ----------------------------Description of solution----------------------------
 
                                        pH  =   3.100      Charge balance
-                                       pe  =  11.270      Adjusted to redox equilibrium
-      Specific Conductance (uS/cm,  75oC)  = 472
-                          Density (g/cm3)  =   0.99369
+                                       pe  =   2.157      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm,  75°C)  = 469
+                          Density (g/cm³)  =   0.99369
                                Volume (L)  =   1.05716
-                        Viscosity (mPa s)  =   0.38353
+                        Viscosity (mPa s)  =   0.39545
                         Activity of water  =   0.980
                  Ionic strength (mol/kgw)  =   8.210e-04
                        Mass of water (kg)  =   9.967e-01
-                 Total alkalinity (eq/kg)  =   1.214e-09
+                 Total alkalinity (eq/kg)  =   1.216e-09
                        Total CO2 (mol/kg)  =   1.226e+00
-                         Temperature (oC)  =  75.00
+                         Temperature (°C)  =  75.00
                            Pressure (atm)  = 222.54
-                  Electrical balance (eq)  =  -1.210e-09
+                  Electrical balance (eq)  =  -1.212e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
                                Iterations  =  52
                                   Total H  = 1.106489e+02
@@ -7703,32 +7704,32 @@ H2O(g)             0.43   2.704e+00  0.158   1.639e-01   1.818e-01   1.784e-02
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
    H+              8.210e-04   7.937e-04    -3.086    -3.100    -0.015      0.00
    OH-             3.151e-10   3.041e-10    -9.502    -9.517    -0.015     -5.17
    H2O             5.551e+01   9.804e-01     1.744    -0.009     0.000     18.30
-C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00   -96.850   -96.850     0.000     39.04
+C(-4)         1.149e-24
+   CH4             1.149e-24   1.149e-24   -23.940   -23.940     0.000     39.04
 C(4)          1.226e+00
    CO2             1.077e+00   1.077e+00     0.032     0.032     0.000     36.68
    (CO2)2          7.382e-02   7.383e-02    -1.132    -1.132     0.000     73.37
    HCO3-           8.210e-04   7.928e-04    -3.086    -3.101    -0.015     26.14
    CO3-2           1.077e-10   9.367e-11    -9.968   -10.028    -0.061     -2.76
-H(0)          1.344e-32
-   H2              6.718e-33   6.719e-33   -32.173   -32.173     0.000     28.48
-O(0)          7.768e-15
-   O2              3.884e-15   3.885e-15   -14.411   -14.411     0.000     32.40
+H(0)          2.269e-14
+   H2              1.134e-14   1.135e-14   -13.945   -13.945     0.000     28.48
+O(0)          0.000e+00
+   O2              0.000e+00   0.000e+00   -50.866   -50.866     0.000     32.40
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(348 K, 223 atm)
 
-  CH4(g)          -93.71    -96.85   -3.14  CH4
+  CH4(g)          -20.80    -23.94   -3.14  CH4
   CO2(g)            2.03      0.03   -2.00  CO2	 Pressure 219.8 atm, phi 0.487
-  H2(g)           -28.94    -32.17   -3.23  H2
+  H2(g)           -10.72    -13.95   -3.23  H2
   H2O(g)           -0.37     -0.01    0.36  H2O	 Pressure   2.7 atm, phi 0.158
-  O2(g)           -11.20    -14.41   -3.21  O2
+  O2(g)           -47.66    -50.87   -3.21  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -7777,53 +7778,53 @@ H2O(g)             0.49   3.103e+00  0.140   1.818e-01   2.001e-01   1.830e-02
 ----------------------------Description of solution----------------------------
 
                                        pH  =   3.090      Charge balance
-                                       pe  =   9.947      Adjusted to redox equilibrium
-      Specific Conductance (uS/cm,  75oC)  = 482
-                          Density (g/cm3)  =   0.99500
+                                       pe  =   2.124      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm,  75°C)  = 480
+                          Density (g/cm³)  =   0.99500
                                Volume (L)  =   1.05696
-                        Viscosity (mPa s)  =   0.38420
+                        Viscosity (mPa s)  =   0.39647
                         Activity of water  =   0.980
                  Ionic strength (mol/kgw)  =   8.413e-04
                        Mass of water (kg)  =   9.964e-01
-                 Total alkalinity (eq/kg)  =   1.215e-09
+                 Total alkalinity (eq/kg)  =   1.217e-09
                        Total CO2 (mol/kg)  =   1.261e+00
-                         Temperature (oC)  =  75.00
+                         Temperature (°C)  =  75.00
                            Pressure (atm)  = 247.32
-                  Electrical balance (eq)  =  -1.210e-09
+                  Electrical balance (eq)  =  -1.212e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  64
+                               Iterations  =  60
                                   Total H  = 1.106123e+02
                                   Total O  = 5.781815e+01
 
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
    H+              8.413e-04   8.131e-04    -3.075    -3.090    -0.015      0.00
    OH-             3.140e-10   3.030e-10    -9.503    -9.519    -0.016     -5.24
    H2O             5.551e+01   9.799e-01     1.744    -0.009     0.000     18.28
-C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00   -86.179   -86.178     0.000     39.03
+C(-4)         2.508e-24
+   CH4             2.508e-24   2.509e-24   -23.601   -23.601     0.000     39.03
 C(4)          1.261e+00
    CO2             1.104e+00   1.105e+00     0.043     0.043     0.000     36.64
    (CO2)2          7.762e-02   7.764e-02    -1.110    -1.110     0.000     73.28
    HCO3-           8.413e-04   8.122e-04    -3.075    -3.090    -0.015     26.24
    CO3-2           1.105e-10   9.594e-11    -9.957   -10.018    -0.061     -2.53
-H(0)          6.113e-30
-   H2              3.057e-30   3.057e-30   -29.515   -29.515     0.000     28.47
-O(0)          3.582e-20
-   O2              1.791e-20   1.791e-20   -19.747   -19.747     0.000     32.34
+H(0)          2.696e-14
+   H2              1.348e-14   1.348e-14   -13.870   -13.870     0.000     28.47
+O(0)          0.000e+00
+   O2              0.000e+00   0.000e+00   -51.036   -51.036     0.000     32.34
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(348 K, 247 atm)
 
-  CH4(g)          -83.02    -86.18   -3.16  CH4
+  CH4(g)          -20.44    -23.60   -3.16  CH4
   CO2(g)            2.05      0.04   -2.01  CO2	 Pressure 244.2 atm, phi 0.464
-  H2(g)           -26.28    -29.51   -3.24  H2
+  H2(g)           -10.63    -13.87   -3.24  H2
   H2O(g)           -0.36     -0.01    0.35  H2O	 Pressure   3.1 atm, phi 0.140
-  O2(g)           -16.53    -19.75   -3.22  O2
+  O2(g)           -47.82    -51.04   -3.22  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -7872,19 +7873,19 @@ H2O(g)             0.55   3.579e+00  0.123   2.001e-01   2.186e-01   1.854e-02
 ----------------------------Description of solution----------------------------
 
                                        pH  =   3.078      Charge balance
-                                       pe  =  11.302      Adjusted to redox equilibrium
-      Specific Conductance (uS/cm,  75oC)  = 495
-                          Density (g/cm3)  =   0.99654
+                                       pe  =   2.151      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm,  75°C)  = 492
+                          Density (g/cm³)  =   0.99654
                                Volume (L)  =   1.05664
-                        Viscosity (mPa s)  =   0.38499
+                        Viscosity (mPa s)  =   0.39765
                         Activity of water  =   0.979
                  Ionic strength (mol/kgw)  =   8.646e-04
                        Mass of water (kg)  =   9.960e-01
-                 Total alkalinity (eq/kg)  =   1.215e-09
+                 Total alkalinity (eq/kg)  =   1.217e-09
                        Total CO2 (mol/kg)  =   1.298e+00
-                         Temperature (oC)  =  75.00
+                         Temperature (°C)  =  75.00
                            Pressure (atm)  = 277.14
-                  Electrical balance (eq)  =  -1.210e-09
+                  Electrical balance (eq)  =  -1.212e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
                                Iterations  =  67
                                   Total H  = 1.105752e+02
@@ -7893,32 +7894,32 @@ H2O(g)             0.55   3.579e+00  0.123   2.001e-01   2.186e-01   1.854e-02
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
    H+              8.646e-04   8.353e-04    -3.063    -3.078    -0.015      0.00
    OH-             3.134e-10   3.023e-10    -9.504    -9.520    -0.016     -5.33
    H2O             5.551e+01   9.793e-01     1.744    -0.009     0.000     18.26
-C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00   -96.937   -96.937     0.000     39.03
+C(-4)         1.866e-24
+   CH4             1.866e-24   1.866e-24   -23.729   -23.729     0.000     39.03
 C(4)          1.298e+00
    CO2             1.134e+00   1.134e+00     0.055     0.055     0.000     36.59
    (CO2)2          8.181e-02   8.183e-02    -1.087    -1.087     0.000     73.19
    HCO3-           8.646e-04   8.343e-04    -3.063    -3.079    -0.015     26.36
    CO3-2           1.139e-10   9.872e-11    -9.944   -10.006    -0.062     -2.26
-H(0)          1.216e-32
-   H2              6.082e-33   6.084e-33   -32.216   -32.216     0.000     28.45
-O(0)          8.554e-15
-   O2              4.277e-15   4.278e-15   -14.369   -14.369     0.000     32.27
+H(0)          2.439e-14
+   H2              1.219e-14   1.220e-14   -13.914   -13.914     0.000     28.45
+O(0)          0.000e+00
+   O2              0.000e+00   0.000e+00   -50.973   -50.973     0.000     32.27
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(348 K, 277 atm)
 
-  CH4(g)          -93.76    -96.94   -3.18  CH4
+  CH4(g)          -20.55    -23.73   -3.18  CH4
   CO2(g)            2.08      0.05   -2.03  CO2	 Pressure 273.6 atm, phi 0.441
-  H2(g)           -28.96    -32.22   -3.25  H2
+  H2(g)           -10.66    -13.91   -3.25  H2
   H2O(g)           -0.36     -0.01    0.35  H2O	 Pressure   3.6 atm, phi 0.123
-  O2(g)           -11.14    -14.37   -3.23  O2
+  O2(g)           -47.74    -50.97   -3.23  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -7967,19 +7968,19 @@ H2O(g)             0.62   4.146e+00  0.109   2.186e-01   2.371e-01   1.851e-02
 ----------------------------Description of solution----------------------------
 
                                        pH  =   3.065      Charge balance
-                                       pe  =  11.366      Adjusted to redox equilibrium
-      Specific Conductance (uS/cm,  75oC)  = 509
-                          Density (g/cm3)  =   0.99835
+                                       pe  =   2.230      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm,  75°C)  = 506
+                          Density (g/cm³)  =   0.99835
                                Volume (L)  =   1.05616
-                        Viscosity (mPa s)  =   0.38595
+                        Viscosity (mPa s)  =   0.39904
                         Activity of water  =   0.979
                  Ionic strength (mol/kgw)  =   8.914e-04
                        Mass of water (kg)  =   9.957e-01
-                 Total alkalinity (eq/kg)  =   1.215e-09
+                 Total alkalinity (eq/kg)  =   1.217e-09
                        Total CO2 (mol/kg)  =   1.339e+00
-                         Temperature (oC)  =  75.00
+                         Temperature (°C)  =  75.00
                            Pressure (atm)  = 313.08
-                  Electrical balance (eq)  =  -1.210e-09
+                  Electrical balance (eq)  =  -1.212e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
                                Iterations  =  76
                                   Total H  = 1.105382e+02
@@ -7988,32 +7989,32 @@ H2O(g)             0.62   4.146e+00  0.109   2.186e-01   2.371e-01   1.851e-02
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
    H+              8.914e-04   8.608e-04    -3.050    -3.065    -0.015      0.00
    OH-             3.135e-10   3.022e-10    -9.504    -9.520    -0.016     -5.43
    H2O             5.551e+01   9.787e-01     1.744    -0.009     0.000     18.23
-C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00   -97.349   -97.349     0.000     39.02
+C(-4)         5.452e-25
+   CH4             5.452e-25   5.453e-25   -24.263   -24.263     0.000     39.02
 C(4)          1.339e+00
    CO2             1.165e+00   1.166e+00     0.066     0.067     0.000     36.53
    (CO2)2          8.643e-02   8.645e-02    -1.063    -1.063     0.000     73.07
    HCO3-           8.914e-04   8.598e-04    -3.050    -3.066    -0.016     26.50
    CO3-2           1.180e-10   1.021e-10    -9.928    -9.991    -0.063     -1.94
-H(0)          9.308e-33
-   H2              4.654e-33   4.655e-33   -32.332   -32.332     0.000     28.44
-O(0)          1.367e-14
-   O2              6.833e-15   6.834e-15   -14.165   -14.165     0.000     32.18
+H(0)          1.739e-14
+   H2              8.695e-15   8.697e-15   -14.061   -14.061     0.000     28.44
+O(0)          0.000e+00
+   O2              0.000e+00   0.000e+00   -50.708   -50.708     0.000     32.18
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(348 K, 313 atm)
 
-  CH4(g)          -94.15    -97.35   -3.20  CH4
+  CH4(g)          -21.07    -24.26   -3.20  CH4
   CO2(g)            2.11      0.07   -2.05  CO2	 Pressure 308.9 atm, phi 0.420
-  H2(g)           -29.06    -32.33   -3.27  H2
+  H2(g)           -10.79    -14.06   -3.27  H2
   H2O(g)           -0.35     -0.01    0.34  H2O	 Pressure   4.1 atm, phi 0.109
-  O2(g)           -10.91    -14.17   -3.25  O2
+  O2(g)           -47.46    -50.71   -3.25  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -8062,59 +8063,66 @@ H2O(g)             0.68   4.819e+00  0.096   2.371e-01   2.553e-01   1.819e-02
 ----------------------------Description of solution----------------------------
 
                                        pH  =   3.050      Charge balance
-                                       pe  =  11.467      Adjusted to redox equilibrium
-      Specific Conductance (uS/cm,  75oC)  = 525
-                          Density (g/cm3)  =   1.00048
+                                       pe  =   2.295      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm,  75°C)  = 522
+                          Density (g/cm³)  =   1.00048
                                Volume (L)  =   1.05549
-                        Viscosity (mPa s)  =   0.38711
+                        Viscosity (mPa s)  =   0.40068
                         Activity of water  =   0.978
                  Ionic strength (mol/kgw)  =   9.224e-04
                        Mass of water (kg)  =   9.954e-01
-                 Total alkalinity (eq/kg)  =   1.215e-09
+                 Total alkalinity (eq/kg)  =   1.217e-09
                        Total CO2 (mol/kg)  =   1.383e+00
-                         Temperature (oC)  =  75.00
+                         Temperature (°C)  =  75.00
                            Pressure (atm)  = 356.38
-                  Electrical balance (eq)  =  -1.210e-09
+                  Electrical balance (eq)  =  -1.212e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  85
+                               Iterations  =  86
                                   Total H  = 1.105018e+02
                                   Total O  = 5.800454e+01
 
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
    H+              9.224e-04   8.903e-04    -3.035    -3.050    -0.015      0.00
    OH-             3.144e-10   3.029e-10    -9.502    -9.519    -0.016     -5.54
    H2O             5.551e+01   9.780e-01     1.744    -0.010     0.000     18.20
-C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00   -98.051   -98.051     0.000     39.01
+C(-4)         2.089e-25
+   CH4             2.089e-25   2.090e-25   -24.680   -24.680     0.000     39.01
 C(4)          1.383e+00
    CO2             1.199e+00   1.199e+00     0.079     0.079     0.000     36.47
    (CO2)2          9.152e-02   9.154e-02    -1.038    -1.038     0.000     72.93
    HCO3-           9.224e-04   8.892e-04    -3.035    -3.051    -0.016     26.67
    CO3-2           1.231e-10   1.064e-10    -9.910    -9.973    -0.064     -1.57
-H(0)          5.997e-33
-   H2              2.998e-33   2.999e-33   -32.523   -32.523     0.000     28.42
-O(0)          3.038e-14
-   O2              1.519e-14   1.519e-14   -13.818   -13.818     0.000     32.08
+H(0)          1.320e-14
+   H2              6.602e-15   6.603e-15   -14.180   -14.180     0.000     28.42
+O(0)          0.000e+00
+   O2              0.000e+00   0.000e+00   -50.504   -50.504     0.000     32.08
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(348 K, 356 atm)
 
-  CH4(g)          -94.83    -98.05   -3.22  CH4
+  CH4(g)          -21.46    -24.68   -3.22  CH4
   CO2(g)            2.15      0.08   -2.07  CO2	 Pressure 351.6 atm, phi 0.401
-  H2(g)           -29.24    -32.52   -3.29  H2
+  H2(g)           -10.89    -14.18   -3.29  H2
   H2O(g)           -0.33     -0.01    0.32  H2O	 Pressure   4.8 atm, phi 0.096
-  O2(g)           -10.55    -13.82   -3.27  O2
+  O2(g)           -47.23    -50.50   -3.27  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
 
 Reaction step 22.
 
+WARNING: Numerical method failed, switching to numerical derivatives.
+WARNING: Maximum iterations exceeded, 100
+
+WARNING: Numerical method failed with this set of convergence parameters.
+
+WARNING: Trying smaller step size, pe step size 10, 5 ... 
+
 Using solution 1.	
 Using gas phase 1.	
 Using temperature 3.	
@@ -8157,53 +8165,53 @@ H2O(g)             0.75   5.616e+00  0.085   2.553e-01   2.728e-01   1.752e-02
 ----------------------------Description of solution----------------------------
 
                                        pH  =   3.034      Charge balance
-                                       pe  =  11.488      Adjusted to redox equilibrium
-      Specific Conductance (uS/cm,  75oC)  = 544
-                          Density (g/cm3)  =   1.00298
+                                       pe  =  12.341      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm,  75°C)  = 541
+                          Density (g/cm³)  =   1.00298
                                Volume (L)  =   1.05459
-                        Viscosity (mPa s)  =   0.38850
+                        Viscosity (mPa s)  =   0.40260
                         Activity of water  =   0.977
                  Ionic strength (mol/kgw)  =   9.585e-04
                        Mass of water (kg)  =   9.951e-01
-                 Total alkalinity (eq/kg)  =   1.216e-09
+                 Total alkalinity (eq/kg)  =   1.217e-09
                        Total CO2 (mol/kg)  =   1.431e+00
-                         Temperature (oC)  =  75.00
+                         Temperature (°C)  =  75.00
                            Pressure (atm)  = 408.56
-                  Electrical balance (eq)  =  -1.210e-09
+                  Electrical balance (eq)  =  -1.211e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  96
+                               Iterations  = 122 (223 overall)
                                   Total H  = 1.104668e+02
                                   Total O  = 5.808036e+01
 
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
    H+              9.585e-04   9.247e-04    -3.018    -3.034    -0.016      0.00
    OH-             3.166e-10   3.048e-10    -9.500    -9.516    -0.016     -5.68
    H2O             5.551e+01   9.773e-01     1.744    -0.010     0.000     18.16
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00   -98.108   -98.108     0.000     39.00
+   CH4             0.000e+00   0.000e+00  -104.932  -104.932     0.000     39.00
 C(4)          1.431e+00
    CO2             1.235e+00   1.236e+00     0.092     0.092     0.000     36.39
    (CO2)2          9.711e-02   9.713e-02    -1.013    -1.013     0.000     72.77
    HCO3-           9.585e-04   9.235e-04    -3.018    -3.035    -0.016     26.86
    CO3-2           1.295e-10   1.116e-10    -9.888    -9.952    -0.065     -1.13
-H(0)          5.566e-33
-   H2              2.783e-33   2.784e-33   -32.555   -32.555     0.000     28.40
-O(0)          3.202e-14
-   O2              1.601e-14   1.602e-14   -13.796   -13.795     0.000     31.97
+H(0)          1.096e-34
+   H2              5.478e-35   5.479e-35   -34.261   -34.261     0.000     28.40
+O(0)          8.268e-11
+   O2              4.134e-11   4.135e-11   -10.384   -10.384     0.000     31.97
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(348 K, 409 atm)
 
-  CH4(g)          -94.85    -98.11   -3.25  CH4
+  CH4(g)         -101.68   -104.93   -3.25  CH4
   CO2(g)            2.19      0.09   -2.10  CO2	 Pressure 402.9 atm, phi 0.385
-  H2(g)           -29.25    -32.56   -3.31  H2
+  H2(g)           -30.95    -34.26   -3.31  H2
   H2O(g)           -0.32     -0.01    0.31  H2O	 Pressure   5.6 atm, phi 0.085
-  O2(g)           -10.50    -13.80   -3.30  O2
+  O2(g)            -7.09    -10.38   -3.30  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -8259,53 +8267,53 @@ H2O(g)             0.82   6.552e+00  0.076   2.728e-01   2.893e-01   1.646e-02
 ----------------------------Description of solution----------------------------
 
                                        pH  =   3.016      Charge balance
-                                       pe  =  12.726      Adjusted to redox equilibrium
-      Specific Conductance (uS/cm,  75oC)  = 567
-                          Density (g/cm3)  =   1.00591
+                                       pe  =  12.359      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm,  75°C)  = 563
+                          Density (g/cm³)  =   1.00591
                                Volume (L)  =   1.05341
-                        Viscosity (mPa s)  =   0.39018
+                        Viscosity (mPa s)  =   0.40487
                         Activity of water  =   0.977
                  Ionic strength (mol/kgw)  =   1.001e-03
                        Mass of water (kg)  =   9.948e-01
-                 Total alkalinity (eq/kg)  =   1.216e-09
+                 Total alkalinity (eq/kg)  =   1.218e-09
                        Total CO2 (mol/kg)  =   1.481e+00
-                         Temperature (oC)  =  75.00
+                         Temperature (°C)  =  75.00
                            Pressure (atm)  = 471.44
-                  Electrical balance (eq)  =  -1.209e-09
+                  Electrical balance (eq)  =  -1.211e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  37 (138 overall)
+                               Iterations  =  35 (136 overall)
                                   Total H  = 1.104339e+02
                                   Total O  = 5.816398e+01
 
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
    H+              1.001e-03   9.647e-04    -3.000    -3.016    -0.016      0.00
    OH-             3.203e-10   3.082e-10    -9.494    -9.511    -0.017     -5.84
    H2O             5.551e+01   9.766e-01     1.744    -0.010     0.000     18.11
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -107.886  -107.886     0.000     38.98
+   CH4             0.000e+00   0.000e+00  -104.948  -104.948     0.000     38.98
 C(4)          1.481e+00
    CO2             1.274e+00   1.274e+00     0.105     0.105     0.000     36.29
    (CO2)2          1.032e-01   1.033e-01    -0.986    -0.986     0.000     72.58
    HCO3-           1.001e-03   9.634e-04    -3.000    -3.016    -0.016     27.09
    CO3-2           1.374e-10   1.181e-10    -9.862    -9.928    -0.066     -0.62
-H(0)          1.905e-35
-   H2              9.523e-36   9.525e-36   -35.021   -35.021     0.000     28.38
-O(0)          2.437e-09
-   O2              1.218e-09   1.219e-09    -8.914    -8.914     0.000     31.83
+H(0)          1.034e-34
+   H2              5.169e-35   5.170e-35   -34.287   -34.286     0.000     28.38
+O(0)          8.270e-11
+   O2              4.135e-11   4.136e-11   -10.384   -10.383     0.000     31.83
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(348 K, 471 atm)
 
-  CH4(g)         -104.59   -107.89   -3.29  CH4
+  CH4(g)         -101.66   -104.95   -3.29  CH4
   CO2(g)            2.24      0.11   -2.13  CO2	 Pressure 464.9 atm, phi 0.372
-  H2(g)           -31.69    -35.02   -3.34  H2
+  H2(g)           -30.95    -34.29   -3.34  H2
   H2O(g)           -0.30     -0.01    0.29  H2O	 Pressure   6.6 atm, phi 0.076
-  O2(g)            -5.59     -8.91   -3.33  O2
+  O2(g)            -7.06    -10.38   -3.33  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -8361,53 +8369,53 @@ H2O(g)             0.88   7.646e+00  0.068   2.893e-01   3.042e-01   1.496e-02
 ----------------------------Description of solution----------------------------
 
                                        pH  =   2.995      Charge balance
-                                       pe  =  12.745      Adjusted to redox equilibrium
-      Specific Conductance (uS/cm,  75oC)  = 593
-                          Density (g/cm3)  =   1.00936
+                                       pe  =  12.378      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm,  75°C)  = 589
+                          Density (g/cm³)  =   1.00936
                                Volume (L)  =   1.05188
-                        Viscosity (mPa s)  =   0.39221
+                        Viscosity (mPa s)  =   0.40755
                         Activity of water  =   0.976
                  Ionic strength (mol/kgw)  =   1.050e-03
                        Mass of water (kg)  =   9.945e-01
-                 Total alkalinity (eq/kg)  =   1.216e-09
+                 Total alkalinity (eq/kg)  =   1.218e-09
                        Total CO2 (mol/kg)  =   1.535e+00
-                         Temperature (oC)  =  75.00
+                         Temperature (°C)  =  75.00
                            Pressure (atm)  = 547.25
-                  Electrical balance (eq)  =  -1.209e-09
+                  Electrical balance (eq)  =  -1.211e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  35 (136 overall)
+                               Iterations  =  36 (137 overall)
                                   Total H  = 1.104039e+02
                                   Total O  = 5.825586e+01
 
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
    H+              1.050e-03   1.012e-03    -2.979    -2.995    -0.016      0.00
    OH-             3.262e-10   3.137e-10    -9.486    -9.504    -0.017     -6.01
    H2O             5.551e+01   9.757e-01     1.744    -0.011     0.000     18.05
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -107.907  -107.907     0.000     38.96
+   CH4             0.000e+00   0.000e+00  -104.969  -104.969     0.000     38.96
 C(4)          1.535e+00
    CO2             1.314e+00   1.315e+00     0.119     0.119     0.000     36.18
    (CO2)2          1.099e-01   1.100e-01    -0.959    -0.959     0.000     72.36
    HCO3-           1.050e-03   1.010e-03    -2.979    -2.996    -0.017     27.35
    CO3-2           1.474e-10   1.263e-10    -9.832    -9.899    -0.067     -0.02
-H(0)          1.777e-35
-   H2              8.883e-36   8.886e-36   -35.051   -35.051     0.000     28.36
-O(0)          2.437e-09
-   O2              1.219e-09   1.219e-09    -8.914    -8.914     0.000     31.68
+H(0)          9.645e-35
+   H2              4.822e-35   4.824e-35   -34.317   -34.317     0.000     28.36
+O(0)          8.270e-11
+   O2              4.135e-11   4.136e-11   -10.383   -10.383     0.000     31.68
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(348 K, 547 atm)
 
-  CH4(g)         -104.57   -107.91   -3.34  CH4
+  CH4(g)         -101.63   -104.97   -3.34  CH4
   CO2(g)            2.29      0.12   -2.17  CO2	 Pressure 539.6 atm, phi 0.364
-  H2(g)           -31.68    -35.05   -3.37  H2
+  H2(g)           -30.95    -34.32   -3.37  H2
   H2O(g)           -0.28     -0.01    0.27  H2O	 Pressure   7.6 atm, phi 0.068
-  O2(g)            -5.55     -8.91   -3.36  O2
+  O2(g)            -7.02    -10.38   -3.36  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -8463,19 +8471,19 @@ H2O(g)             0.95   8.913e+00  0.062   3.042e-01   3.172e-01   1.297e-02
 ----------------------------Description of solution----------------------------
 
                                        pH  =   2.972      Charge balance
-                                       pe  =  12.767      Adjusted to redox equilibrium
-      Specific Conductance (uS/cm,  75oC)  = 624
-                          Density (g/cm3)  =   1.01339
+                                       pe  =  12.400      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm,  75°C)  = 619
+                          Density (g/cm³)  =   1.01339
                                Volume (L)  =   1.04992
-                        Viscosity (mPa s)  =   0.39467
+                        Viscosity (mPa s)  =   0.41074
                         Activity of water  =   0.975
                  Ionic strength (mol/kgw)  =   1.108e-03
                        Mass of water (kg)  =   9.943e-01
-                 Total alkalinity (eq/kg)  =   1.216e-09
+                 Total alkalinity (eq/kg)  =   1.218e-09
                        Total CO2 (mol/kg)  =   1.593e+00
-                         Temperature (oC)  =  75.00
+                         Temperature (°C)  =  75.00
                            Pressure (atm)  = 638.75
-                  Electrical balance (eq)  =  -1.209e-09
+                  Electrical balance (eq)  =  -1.211e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
                                Iterations  =  36 (137 overall)
                                   Total H  = 1.103780e+02
@@ -8484,32 +8492,32 @@ H2O(g)             0.95   8.913e+00  0.062   3.042e-01   3.172e-01   1.297e-02
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
    H+              1.108e-03   1.067e-03    -2.955    -2.972    -0.016      0.00
    OH-             3.351e-10   3.220e-10    -9.475    -9.492    -0.017     -6.22
    H2O             5.551e+01   9.749e-01     1.744    -0.011     0.000     17.99
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -107.935  -107.935     0.000     38.94
+   CH4             0.000e+00   0.000e+00  -104.996  -104.996     0.000     38.94
 C(4)          1.593e+00
    CO2             1.357e+00   1.357e+00     0.133     0.133     0.000     36.05
    (CO2)2          1.172e-01   1.173e-01    -0.931    -0.931     0.000     72.11
    HCO3-           1.108e-03   1.065e-03    -2.955    -2.973    -0.017     27.65
    CO3-2           1.600e-10   1.367e-10    -9.796    -9.864    -0.068      0.66
-H(0)          1.634e-35
-   H2              8.171e-36   8.174e-36   -35.088   -35.088     0.000     28.33
-O(0)          2.438e-09
-   O2              1.219e-09   1.219e-09    -8.914    -8.914     0.000     31.50
+H(0)          8.872e-35
+   H2              4.436e-35   4.437e-35   -34.353   -34.353     0.000     28.33
+O(0)          8.272e-11
+   O2              4.136e-11   4.137e-11   -10.383   -10.383     0.000     31.50
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(348 K, 639 atm)
 
-  CH4(g)         -104.54   -107.93   -3.39  CH4
+  CH4(g)         -101.61   -105.00   -3.39  CH4
   CO2(g)            2.36      0.13   -2.22  CO2	 Pressure 629.8 atm, phi 0.360
-  H2(g)           -31.68    -35.09   -3.41  H2
+  H2(g)           -30.95    -34.35   -3.41  H2
   H2O(g)           -0.26     -0.01    0.25  H2O	 Pressure   8.9 atm, phi 0.062
-  O2(g)            -5.51     -8.91   -3.40  O2
+  O2(g)            -6.98    -10.38   -3.40  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -8565,53 +8573,53 @@ H2O(g)             1.02   1.037e+01  0.057   3.172e-01   3.276e-01   1.043e-02
 ----------------------------Description of solution----------------------------
 
                                        pH  =   2.946      Charge balance
-                                       pe  =  12.791      Adjusted to redox equilibrium
-      Specific Conductance (uS/cm,  75oC)  = 660
-                          Density (g/cm3)  =   1.01812
+                                       pe  =  12.424      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm,  75°C)  = 655
+                          Density (g/cm³)  =   1.01812
                                Volume (L)  =   1.04745
-                        Viscosity (mPa s)  =   0.39767
+                        Viscosity (mPa s)  =   0.41455
                         Activity of water  =   0.974
                  Ionic strength (mol/kgw)  =   1.177e-03
                        Mass of water (kg)  =   9.941e-01
-                 Total alkalinity (eq/kg)  =   1.216e-09
+                 Total alkalinity (eq/kg)  =   1.217e-09
                        Total CO2 (mol/kg)  =   1.653e+00
-                         Temperature (oC)  =  75.00
+                         Temperature (°C)  =  75.00
                            Pressure (atm)  = 749.41
-                  Electrical balance (eq)  =  -1.209e-09
+                  Electrical balance (eq)  =  -1.210e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  36 (137 overall)
+                               Iterations  =  33 (134 overall)
                                   Total H  = 1.103572e+02
                                   Total O  = 5.846543e+01
 
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
    H+              1.177e-03   1.132e-03    -2.929    -2.946    -0.017      0.00
    OH-             3.482e-10   3.342e-10    -9.458    -9.476    -0.018     -6.45
    H2O             5.551e+01   9.740e-01     1.744    -0.011     0.000     17.91
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -107.971  -107.971     0.000     38.91
+   CH4             0.000e+00   0.000e+00  -105.032  -105.032     0.000     38.91
 C(4)          1.653e+00
    CO2             1.402e+00   1.402e+00     0.147     0.147     0.000     35.91
    (CO2)2          1.251e-01   1.251e-01    -0.903    -0.903     0.000     71.82
    HCO3-           1.177e-03   1.131e-03    -2.929    -2.947    -0.017     27.99
    CO3-2           1.762e-10   1.500e-10    -9.754    -9.824    -0.070      1.44
-H(0)          1.478e-35
-   H2              7.390e-36   7.392e-36   -35.131   -35.131     0.000     28.29
-O(0)          2.438e-09
-   O2              1.219e-09   1.219e-09    -8.914    -8.914     0.000     31.30
+H(0)          8.024e-35
+   H2              4.012e-35   4.013e-35   -34.397   -34.397     0.000     28.29
+O(0)          8.272e-11
+   O2              4.136e-11   4.137e-11   -10.383   -10.383     0.000     31.30
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(348 K, 749 atm)
 
-  CH4(g)         -104.51   -107.97   -3.46  CH4
+  CH4(g)         -101.58   -105.03   -3.46  CH4
   CO2(g)            2.43      0.15   -2.28  CO2	 Pressure 739.0 atm, phi 0.363
-  H2(g)           -31.68    -35.13   -3.45  H2
+  H2(g)           -30.94    -34.40   -3.45  H2
   H2O(g)           -0.23     -0.01    0.22  H2O	 Pressure  10.4 atm, phi 0.057
-  O2(g)            -5.46     -8.91   -3.45  O2
+  O2(g)            -6.93    -10.38   -3.45  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -8667,53 +8675,53 @@ H2O(g)             1.08   1.202e+01  0.053   3.276e-01   3.349e-01   7.291e-03
 ----------------------------Description of solution----------------------------
 
                                        pH  =   2.917      Charge balance
-                                       pe  =  12.818      Adjusted to redox equilibrium
-      Specific Conductance (uS/cm,  75oC)  = 704
-                          Density (g/cm3)  =   1.02365
+                                       pe  =  12.450      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm,  75°C)  = 698
+                          Density (g/cm³)  =   1.02365
                                Volume (L)  =   1.04435
-                        Viscosity (mPa s)  =   0.40132
+                        Viscosity (mPa s)  =   0.41911
                         Activity of water  =   0.973
                  Ionic strength (mol/kgw)  =   1.259e-03
                        Mass of water (kg)  =   9.939e-01
-                 Total alkalinity (eq/kg)  =   1.216e-09
+                 Total alkalinity (eq/kg)  =   1.217e-09
                        Total CO2 (mol/kg)  =   1.716e+00
-                         Temperature (oC)  =  75.00
+                         Temperature (°C)  =  75.00
                            Pressure (atm)  = 883.67
-                  Electrical balance (eq)  =  -1.209e-09
+                  Electrical balance (eq)  =  -1.210e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  34 (135 overall)
+                               Iterations  =  36 (137 overall)
                                   Total H  = 1.103426e+02
                                   Total O  = 5.858312e+01
 
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
    H+              1.259e-03   1.210e-03    -2.900    -2.917    -0.017      0.00
    OH-             3.673e-10   3.521e-10    -9.435    -9.453    -0.018     -6.70
    H2O             5.551e+01   9.731e-01     1.744    -0.012     0.000     17.82
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -108.016  -108.016     0.000     38.88
+   CH4             0.000e+00   0.000e+00  -105.078  -105.077     0.000     38.88
 C(4)          1.716e+00
    CO2             1.448e+00   1.448e+00     0.161     0.161     0.000     35.74
    (CO2)2          1.335e-01   1.335e-01    -0.875    -0.875     0.000     71.48
    HCO3-           1.259e-03   1.208e-03    -2.900    -2.918    -0.018     28.38
    CO3-2           1.974e-10   1.673e-10    -9.705    -9.776    -0.072      2.33
-H(0)          1.309e-35
-   H2              6.545e-36   6.546e-36   -35.184   -35.184     0.000     28.26
-O(0)          2.439e-09
-   O2              1.219e-09   1.220e-09    -8.914    -8.914     0.000     31.07
+H(0)          7.106e-35
+   H2              3.553e-35   3.554e-35   -34.449   -34.449     0.000     28.26
+O(0)          8.273e-11
+   O2              4.137e-11   4.138e-11   -10.383   -10.383     0.000     31.07
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(348 K, 884 atm)
 
-  CH4(g)         -104.48   -108.02   -3.53  CH4
+  CH4(g)         -101.54   -105.08   -3.53  CH4
   CO2(g)            2.51      0.16   -2.35  CO2	 Pressure 871.7 atm, phi 0.375
-  H2(g)           -31.67    -35.18   -3.51  H2
+  H2(g)           -30.94    -34.45   -3.51  H2
   H2O(g)           -0.20     -0.01    0.18  H2O	 Pressure  12.0 atm, phi 0.053
-  O2(g)            -5.40     -8.91   -3.52  O2
+  O2(g)            -6.87    -10.38   -3.52  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -8769,53 +8777,53 @@ H2O(g)             1.14   1.386e+01  0.051   3.349e-01   3.384e-01   3.493e-03
 ----------------------------Description of solution----------------------------
 
                                        pH  =   2.885      Charge balance
-                                       pe  =  12.847      Adjusted to redox equilibrium
-      Specific Conductance (uS/cm,  75oC)  = 756
-                          Density (g/cm3)  =   1.03011
+                                       pe  =  12.480      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm,  75°C)  = 749
+                          Density (g/cm³)  =   1.03011
                                Volume (L)  =   1.04050
-                        Viscosity (mPa s)  =   0.40581
+                        Viscosity (mPa s)  =   0.42463
                         Activity of water  =   0.972
                  Ionic strength (mol/kgw)  =   1.357e-03
                        Mass of water (kg)  =   9.939e-01
-                 Total alkalinity (eq/kg)  =   1.217e-09
+                 Total alkalinity (eq/kg)  =   1.218e-09
                        Total CO2 (mol/kg)  =   1.781e+00
-                         Temperature (oC)  =  75.00
+                         Temperature (°C)  =  75.00
                            Pressure (atm)  = 1047.32
-                  Electrical balance (eq)  =  -1.209e-09
+                  Electrical balance (eq)  =  -1.211e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  37 (138 overall)
+                               Iterations  =  34 (135 overall)
                                   Total H  = 1.103356e+02
                                   Total O  = 5.870889e+01
 
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
    H+              1.357e-03   1.303e-03    -2.867    -2.885    -0.018      0.00
    OH-             3.950e-10   3.783e-10    -9.403    -9.422    -0.019     -6.98
    H2O             5.551e+01   9.721e-01     1.744    -0.012     0.000     17.72
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -108.075  -108.075     0.000     38.84
+   CH4             0.000e+00   0.000e+00  -105.136  -105.136     0.000     38.84
 C(4)          1.781e+00
    CO2             1.495e+00   1.496e+00     0.175     0.175     0.000     35.55
    (CO2)2          1.423e-01   1.424e-01    -0.847    -0.847     0.000     71.10
    HCO3-           1.357e-03   1.301e-03    -2.867    -2.886    -0.018     28.83
    CO3-2           2.254e-10   1.903e-10    -9.647    -9.721    -0.074      3.34
-H(0)          1.130e-35
-   H2              5.648e-36   5.649e-36   -35.248   -35.248     0.000     28.21
-O(0)          2.439e-09
-   O2              1.219e-09   1.220e-09    -8.914    -8.914     0.000     30.82
+H(0)          6.132e-35
+   H2              3.066e-35   3.067e-35   -34.513   -34.513     0.000     28.21
+O(0)          8.274e-11
+   O2              4.137e-11   4.138e-11   -10.383   -10.383     0.000     30.82
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(348 K, 1047 atm)
 
-  CH4(g)         -104.44   -108.07   -3.63  CH4
+  CH4(g)         -101.50   -105.14   -3.63  CH4
   CO2(g)            2.61      0.17   -2.44  CO2	 Pressure 1033.5 atm, phi 0.398
-  H2(g)           -31.67    -35.25   -3.58  H2
+  H2(g)           -30.93    -34.51   -3.58  H2
   H2O(g)           -0.15     -0.01    0.14  H2O	 Pressure  13.9 atm, phi 0.051
-  O2(g)            -5.33     -8.91   -3.59  O2
+  O2(g)            -6.79    -10.38   -3.59  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -8889,15 +8897,15 @@ H2O(g)            -0.00   9.971e-01  0.991   0.000e+00   3.285e-02   3.285e-02
 
                                        pH  =   6.120      Charge balance
                                        pe  =   6.720      Adjusted to redox equilibrium
-      Specific Conductance (uS/cm, 100oC)  = 0
-                          Density (g/cm3)  =   0.95835
+      Specific Conductance (µS/cm, 100°C)  = 0
+                          Density (g/cm³)  =   0.95835
                                Volume (L)  =   1.04285
                         Viscosity (mPa s)  =   0.28158
                         Activity of water  =   1.000
                  Ionic strength (mol/kgw)  =   7.610e-07
                        Mass of water (kg)  =   9.994e-01
                  Total alkalinity (eq/kg)  =   1.217e-09
-                         Temperature (oC)  = 100.00
+                         Temperature (°C)  = 100.00
                            Pressure (atm)  =  1.00
                   Electrical balance (eq)  =  -1.217e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.08
@@ -8908,7 +8916,7 @@ H2O(g)            -0.00   9.971e-01  0.991   0.000e+00   3.285e-02   3.285e-02
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
    OH-             7.616e-07   7.607e-07    -6.118    -6.119    -0.001     -5.96
    H+              7.604e-07   7.594e-07    -6.119    -6.120    -0.001      0.00
@@ -8973,17 +8981,17 @@ H2O(g)             0.06   1.139e+00  0.877   3.285e-02   3.984e-02   6.990e-03
 ----------------------------Description of solution----------------------------
 
                                        pH  =   3.544      Charge balance
-                                       pe  =   9.299      Adjusted to redox equilibrium
-      Specific Conductance (uS/cm, 100oC)  = 206
-                          Density (g/cm3)  =   0.96086
+                                       pe  =   9.305      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm, 100°C)  = 205
+                          Density (g/cm³)  =   0.96086
                                Volume (L)  =   1.05014
-                        Viscosity (mPa s)  =   0.28228
+                        Viscosity (mPa s)  =   0.28374
                         Activity of water  =   0.996
                  Ionic strength (mol/kgw)  =   2.920e-04
                        Mass of water (kg)  =   9.993e-01
                  Total alkalinity (eq/kg)  =   1.217e-09
                        Total CO2 (mol/kg)  =   2.218e-01
-                         Temperature (oC)  = 100.00
+                         Temperature (°C)  = 100.00
                            Pressure (atm)  = 23.39
                   Electrical balance (eq)  =  -1.216e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
@@ -8994,32 +9002,32 @@ H2O(g)             0.06   1.139e+00  0.877   3.285e-02   3.984e-02   6.990e-03
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
    H+              2.920e-04   2.855e-04    -3.535    -3.544    -0.010      0.00
    OH-             2.101e-09   2.053e-09    -8.678    -8.688    -0.010     -6.03
    H2O             5.551e+01   9.963e-01     1.744    -0.002     0.000     18.78
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00   -87.930   -87.930     0.000     41.03
+   CH4             0.000e+00   0.000e+00   -87.982   -87.982     0.000     41.03
 C(4)          2.218e-01
    CO2             2.131e-01   2.131e-01    -0.671    -0.671     0.000     38.83
    (CO2)2          4.215e-03   4.215e-03    -2.375    -2.375     0.000     77.65
    HCO3-           2.920e-04   2.854e-04    -3.535    -3.545    -0.010     23.81
    CO3-2           7.845e-11   7.159e-11   -10.105   -10.145    -0.040     -8.64
-H(0)          1.572e-29
-   H2              7.860e-30   7.860e-30   -29.105   -29.105     0.000     28.56
-O(0)          2.815e-15
-   O2              1.407e-15   1.407e-15   -14.852   -14.852     0.000     33.82
+H(0)          1.525e-29
+   H2              7.627e-30   7.628e-30   -29.118   -29.118     0.000     28.56
+O(0)          2.989e-15
+   O2              1.494e-15   1.494e-15   -14.826   -14.826     0.000     33.82
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(373 K,  23 atm)
 
-  CH4(g)          -84.91    -87.93   -3.02  CH4
+  CH4(g)          -84.96    -87.98   -3.02  CH4
   CO2(g)            1.32     -0.67   -1.99  CO2	 Pressure  22.3 atm, phi 0.939
-  H2(g)           -25.99    -29.10   -3.11  H2
+  H2(g)           -26.01    -29.12   -3.11  H2
   H2O(g)           -0.00     -0.00   -0.00  H2O	 Pressure   1.1 atm, phi 0.877
-  O2(g)           -11.73    -14.85   -3.13  O2
+  O2(g)           -11.70    -14.83   -3.13  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -9068,17 +9076,17 @@ H2O(g)             0.11   1.294e+00  0.779   3.984e-02   4.816e-02   8.320e-03
 ----------------------------Description of solution----------------------------
 
                                        pH  =   3.416      Charge balance
-                                       pe  =   2.087      Adjusted to redox equilibrium
-      Specific Conductance (uS/cm, 100oC)  = 273
-                          Density (g/cm3)  =   0.96303
+                                       pe  =   2.060      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm, 100°C)  = 273
+                          Density (g/cm³)  =   0.96303
                                Volume (L)  =   1.05598
-                        Viscosity (mPa s)  =   0.28288
+                        Viscosity (mPa s)  =   0.28529
                         Activity of water  =   0.993
                  Ionic strength (mol/kgw)  =   3.941e-04
                        Mass of water (kg)  =   9.991e-01
                  Total alkalinity (eq/kg)  =   1.217e-09
                        Total CO2 (mol/kg)  =   4.049e-01
-                         Temperature (oC)  = 100.00
+                         Temperature (°C)  = 100.00
                            Pressure (atm)  = 44.15
                   Electrical balance (eq)  =  -1.216e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
@@ -9089,32 +9097,32 @@ H2O(g)             0.11   1.294e+00  0.779   3.984e-02   4.816e-02   8.320e-03
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
    H+              3.941e-04   3.841e-04    -3.404    -3.416    -0.011      0.00
    OH-             1.589e-09   1.547e-09    -8.799    -8.810    -0.012     -6.11
    H2O             5.551e+01   9.933e-01     1.744    -0.003     0.000     18.76
-C(-4)         1.085e-29
-   CH4             1.085e-29   1.085e-29   -28.965   -28.965     0.000     41.01
+C(-4)         1.776e-29
+   CH4             1.776e-29   1.776e-29   -28.751   -28.751     0.000     41.01
 C(4)          4.049e-01
    CO2             3.780e-01   3.780e-01    -0.423    -0.422     0.000     38.77
    (CO2)2          1.326e-02   1.326e-02    -1.877    -1.877     0.000     77.53
    HCO3-           3.941e-04   3.838e-04    -3.404    -3.416    -0.011     23.93
    CO3-2           8.130e-11   7.316e-11   -10.090   -10.136    -0.046     -8.35
-H(0)          7.401e-15
-   H2              3.701e-15   3.701e-15   -14.432   -14.432     0.000     28.55
+H(0)          8.372e-15
+   H2              4.186e-15   4.186e-15   -14.378   -14.378     0.000     28.55
 O(0)          0.000e+00
-   O2              0.000e+00   0.000e+00   -44.216   -44.216     0.000     33.76
+   O2              0.000e+00   0.000e+00   -44.323   -44.323     0.000     33.76
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(373 K,  44 atm)
 
-  CH4(g)          -25.94    -28.96   -3.03  CH4
+  CH4(g)          -25.72    -28.75   -3.03  CH4
   CO2(g)            1.58     -0.42   -2.00  CO2	 Pressure  42.9 atm, phi 0.888
-  H2(g)           -11.31    -14.43   -3.12  H2
+  H2(g)           -11.26    -14.38   -3.12  H2
   H2O(g)            0.00     -0.00   -0.01  H2O	 Pressure   1.3 atm, phi 0.779
-  O2(g)           -41.08    -44.22   -3.14  O2
+  O2(g)           -41.19    -44.32   -3.14  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -9163,53 +9171,53 @@ H2O(g)             0.17   1.465e+00  0.695   4.816e-02   5.795e-02   9.787e-03
 ----------------------------Description of solution----------------------------
 
                                        pH  =   3.348      Charge balance
-                                       pe  =   1.983      Adjusted to redox equilibrium
-      Specific Conductance (uS/cm, 100oC)  = 316
-                          Density (g/cm3)  =   0.96489
+                                       pe  =   9.623      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm, 100°C)  = 316
+                          Density (g/cm³)  =   0.96489
                                Volume (L)  =   1.06054
-                        Viscosity (mPa s)  =   0.28342
+                        Viscosity (mPa s)  =   0.28658
                         Activity of water  =   0.991
                  Ionic strength (mol/kgw)  =   4.610e-04
                        Mass of water (kg)  =   9.989e-01
-                 Total alkalinity (eq/kg)  =   1.217e-09
+                 Total alkalinity (eq/kg)  =   1.218e-09
                        Total CO2 (mol/kg)  =   5.538e-01
-                         Temperature (oC)  = 100.00
+                         Temperature (°C)  = 100.00
                            Pressure (atm)  = 63.31
                   Electrical balance (eq)  =  -1.216e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  28
+                               Iterations  =  31
                                   Total H  = 1.108965e+02
                                   Total O  = 5.655464e+01
 
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
    H+              4.610e-04   4.484e-04    -3.336    -3.348    -0.012      0.00
    OH-             1.382e-09   1.343e-09    -8.859    -8.872    -0.013     -6.19
    H2O             5.551e+01   9.910e-01     1.744    -0.004     0.000     18.74
-C(-4)         3.334e-28
-   CH4             3.334e-28   3.335e-28   -27.477   -27.477     0.000     40.98
+C(-4)         0.000e+00
+   CH4             0.000e+00   0.000e+00   -88.598   -88.598     0.000     40.98
 C(4)          5.538e-01
    CO2             5.058e-01   5.059e-01    -0.296    -0.296     0.000     38.71
    (CO2)2          2.375e-02   2.375e-02    -1.624    -1.624     0.000     77.42
    HCO3-           4.610e-04   4.481e-04    -3.336    -3.349    -0.012     24.05
    CO3-2           8.360e-11   7.462e-11   -10.078   -10.127    -0.049     -8.10
-H(0)          1.600e-14
-   H2              7.998e-15   7.999e-15   -14.097   -14.097     0.000     28.54
-O(0)          0.000e+00
-   O2              0.000e+00   0.000e+00   -44.902   -44.902     0.000     33.69
+H(0)          8.388e-30
+   H2              4.194e-30   4.195e-30   -29.377   -29.377     0.000     28.54
+O(0)          9.122e-15
+   O2              4.561e-15   4.562e-15   -14.341   -14.341     0.000     33.69
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(373 K,  63 atm)
 
-  CH4(g)          -24.44    -27.48   -3.04  CH4
+  CH4(g)          -85.56    -88.60   -3.04  CH4
   CO2(g)            1.72     -0.30   -2.01  CO2	 Pressure  61.8 atm, phi 0.844
-  H2(g)           -10.97    -14.10   -3.13  H2
+  H2(g)           -26.25    -29.38   -3.13  H2
   H2O(g)            0.01     -0.00   -0.01  H2O	 Pressure   1.5 atm, phi 0.695
-  O2(g)           -41.76    -44.90   -3.14  O2
+  O2(g)           -11.20    -14.34   -3.14  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -9258,17 +9266,17 @@ H2O(g)             0.22   1.653e+00  0.621   5.795e-02   6.931e-02   1.136e-02
 ----------------------------Description of solution----------------------------
 
                                        pH  =   3.306      Charge balance
-                                       pe  =   1.912      Adjusted to redox equilibrium
-      Specific Conductance (uS/cm, 100oC)  = 346
-                          Density (g/cm3)  =   0.96649
+                                       pe  =   9.528      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm, 100°C)  = 346
+                          Density (g/cm³)  =   0.96649
                                Volume (L)  =   1.06404
-                        Viscosity (mPa s)  =   0.28391
+                        Viscosity (mPa s)  =   0.28766
                         Activity of water  =   0.989
                  Ionic strength (mol/kgw)  =   5.093e-04
                        Mass of water (kg)  =   9.987e-01
-                 Total alkalinity (eq/kg)  =   1.217e-09
+                 Total alkalinity (eq/kg)  =   1.218e-09
                        Total CO2 (mol/kg)  =   6.740e-01
-                         Temperature (oC)  = 100.00
+                         Temperature (°C)  = 100.00
                            Pressure (atm)  = 81.00
                   Electrical balance (eq)  =  -1.216e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
@@ -9279,32 +9287,32 @@ H2O(g)             0.22   1.653e+00  0.621   5.795e-02   6.931e-02   1.136e-02
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
    H+              5.093e-04   4.948e-04    -3.293    -3.306    -0.013      0.00
    OH-             1.271e-09   1.233e-09    -8.896    -8.909    -0.013     -6.27
    H2O             5.551e+01   9.891e-01     1.744    -0.005     0.000     18.72
-C(-4)         3.161e-27
-   CH4             3.161e-27   3.162e-27   -26.500   -26.500     0.000     40.96
+C(-4)         0.000e+00
+   CH4             0.000e+00   0.000e+00   -87.422   -87.422     0.000     40.96
 C(4)          6.740e-01
    CO2             6.055e-01   6.055e-01    -0.218    -0.218     0.000     38.66
    (CO2)2          3.402e-02   3.403e-02    -1.468    -1.468     0.000     77.32
    HCO3-           5.093e-04   4.944e-04    -3.293    -3.306    -0.013     24.15
    CO3-2           8.560e-11   7.599e-11   -10.068   -10.119    -0.052     -7.87
-H(0)          2.652e-14
-   H2              1.326e-14   1.326e-14   -13.877   -13.877     0.000     28.53
-O(0)          0.000e+00
-   O2              0.000e+00   0.000e+00   -45.356   -45.356     0.000     33.64
+H(0)          1.560e-29
+   H2              7.802e-30   7.803e-30   -29.108   -29.108     0.000     28.53
+O(0)          2.547e-15
+   O2              1.274e-15   1.274e-15   -14.895   -14.895     0.000     33.64
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(373 K,  81 atm)
 
-  CH4(g)          -23.45    -26.50   -3.05  CH4
+  CH4(g)          -84.37    -87.42   -3.05  CH4
   CO2(g)            1.81     -0.22   -2.02  CO2	 Pressure  79.3 atm, phi 0.805
-  H2(g)           -10.74    -13.88   -3.13  H2
+  H2(g)           -25.97    -29.11   -3.13  H2
   H2O(g)            0.01     -0.00   -0.02  H2O	 Pressure   1.7 atm, phi 0.621
-  O2(g)           -42.20    -45.36   -3.15  O2
+  O2(g)           -11.74    -14.89   -3.15  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -9353,53 +9361,53 @@ H2O(g)             0.27   1.859e+00  0.557   6.931e-02   8.231e-02   1.301e-02
 ----------------------------Description of solution----------------------------
 
                                        pH  =   3.276      Charge balance
-                                       pe  =   1.959      Adjusted to redox equilibrium
-      Specific Conductance (uS/cm, 100oC)  = 369
-                          Density (g/cm3)  =   0.96788
+                                       pe  =   2.016      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm, 100°C)  = 368
+                          Density (g/cm³)  =   0.96788
                                Volume (L)  =   1.06668
-                        Viscosity (mPa s)  =   0.28436
+                        Viscosity (mPa s)  =   0.28859
                         Activity of water  =   0.988
                  Ionic strength (mol/kgw)  =   5.462e-04
                        Mass of water (kg)  =   9.985e-01
-                 Total alkalinity (eq/kg)  =   1.217e-09
+                 Total alkalinity (eq/kg)  =   1.218e-09
                        Total CO2 (mol/kg)  =   7.714e-01
-                         Temperature (oC)  = 100.00
+                         Temperature (°C)  = 100.00
                            Pressure (atm)  = 97.41
                   Electrical balance (eq)  =  -1.216e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  25
+                               Iterations  =  31
                                   Total H  = 1.108478e+02
                                   Total O  = 5.696443e+01
 
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
    H+              5.462e-04   5.301e-04    -3.263    -3.276    -0.013      0.00
    OH-             1.202e-09   1.165e-09    -8.920    -8.934    -0.014     -6.33
    H2O             5.551e+01   9.876e-01     1.744    -0.005     0.000     18.71
-C(-4)         2.595e-27
-   CH4             2.595e-27   2.595e-27   -26.586   -26.586     0.000     40.94
+C(-4)         8.959e-28
+   CH4             8.959e-28   8.960e-28   -27.048   -27.048     0.000     40.94
 C(4)          7.714e-01
    CO2             6.840e-01   6.841e-01    -0.165    -0.165     0.000     38.62
    (CO2)2          4.343e-02   4.343e-02    -1.362    -1.362     0.000     77.23
    HCO3-           5.462e-04   5.296e-04    -3.263    -3.276    -0.013     24.24
    CO3-2           8.739e-11   7.727e-11   -10.059   -10.112    -0.053     -7.66
-H(0)          2.423e-14
-   H2              1.211e-14   1.212e-14   -13.917   -13.917     0.000     28.52
+H(0)          1.857e-14
+   H2              9.286e-15   9.287e-15   -14.032   -14.032     0.000     28.52
 O(0)          0.000e+00
-   O2              0.000e+00   0.000e+00   -45.291   -45.291     0.000     33.58
+   O2              0.000e+00   0.000e+00   -45.060   -45.060     0.000     33.58
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(373 K,  97 atm)
 
-  CH4(g)          -23.53    -26.59   -3.06  CH4
+  CH4(g)          -23.99    -27.05   -3.06  CH4
   CO2(g)            1.87     -0.16   -2.03  CO2	 Pressure  95.5 atm, phi 0.771
-  H2(g)           -10.78    -13.92   -3.14  H2
+  H2(g)           -10.89    -14.03   -3.14  H2
   H2O(g)            0.02     -0.01   -0.02  H2O	 Pressure   1.9 atm, phi 0.557
-  O2(g)           -42.13    -45.29   -3.16  O2
+  O2(g)           -41.90    -45.06   -3.16  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -9448,19 +9456,19 @@ H2O(g)             0.32   2.085e+00  0.501   8.231e-02   9.701e-02   1.470e-02
 ----------------------------Description of solution----------------------------
 
                                        pH  =   3.253      Charge balance
-                                       pe  =   1.882      Adjusted to redox equilibrium
-      Specific Conductance (uS/cm, 100oC)  = 386
-                          Density (g/cm3)  =   0.96910
+                                       pe  =   1.941      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm, 100°C)  = 385
+                          Density (g/cm³)  =   0.96910
                                Volume (L)  =   1.06867
-                        Viscosity (mPa s)  =   0.28479
+                        Viscosity (mPa s)  =   0.28940
                         Activity of water  =   0.986
                  Ionic strength (mol/kgw)  =   5.755e-04
                        Mass of water (kg)  =   9.982e-01
-                 Total alkalinity (eq/kg)  =   1.217e-09
+                 Total alkalinity (eq/kg)  =   1.218e-09
                        Total CO2 (mol/kg)  =   8.512e-01
-                         Temperature (oC)  = 100.00
+                         Temperature (°C)  = 100.00
                            Pressure (atm)  = 112.79
-                  Electrical balance (eq)  =  -1.215e-09
+                  Electrical balance (eq)  =  -1.216e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
                                Iterations  =  24
                                   Total H  = 1.108184e+02
@@ -9469,32 +9477,32 @@ H2O(g)             0.32   2.085e+00  0.501   8.231e-02   9.701e-02   1.470e-02
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
    H+              5.755e-04   5.581e-04    -3.240    -3.253    -0.013      0.00
    OH-             1.155e-09   1.119e-09    -8.937    -8.951    -0.014     -6.40
    H2O             5.551e+01   9.864e-01     1.744    -0.006     0.000     18.70
-C(-4)         1.714e-26
-   CH4             1.714e-26   1.714e-26   -25.766   -25.766     0.000     40.93
+C(-4)         5.827e-27
+   CH4             5.827e-27   5.827e-27   -26.235   -26.235     0.000     40.93
 C(4)          8.512e-01
    CO2             7.471e-01   7.471e-01    -0.127    -0.127     0.000     38.57
    (CO2)2          5.180e-02   5.181e-02    -1.286    -1.286     0.000     77.15
    HCO3-           5.755e-04   5.576e-04    -3.240    -3.254    -0.014     24.33
    CO3-2           8.902e-11   7.849e-11   -10.050   -10.105    -0.055     -7.47
-H(0)          3.762e-14
-   H2              1.881e-14   1.881e-14   -13.726   -13.726     0.000     28.52
+H(0)          2.872e-14
+   H2              1.436e-14   1.436e-14   -13.843   -13.843     0.000     28.52
 O(0)          0.000e+00
-   O2              0.000e+00   0.000e+00   -45.686   -45.686     0.000     33.54
+   O2              0.000e+00   0.000e+00   -45.451   -45.451     0.000     33.54
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(373 K, 113 atm)
 
-  CH4(g)          -22.70    -25.77   -3.07  CH4
+  CH4(g)          -23.17    -26.23   -3.07  CH4
   CO2(g)            1.91     -0.13   -2.04  CO2	 Pressure 110.7 atm, phi 0.741
-  H2(g)           -10.58    -13.73   -3.15  H2
+  H2(g)           -10.70    -13.84   -3.15  H2
   H2O(g)            0.02     -0.01   -0.02  H2O	 Pressure   2.1 atm, phi 0.501
-  O2(g)           -42.52    -45.69   -3.17  O2
+  O2(g)           -42.28    -45.45   -3.17  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -9543,19 +9551,19 @@ H2O(g)             0.37   2.333e+00  0.451   9.701e-02   1.134e-01   1.641e-02
 ----------------------------Description of solution----------------------------
 
                                        pH  =   3.236      Charge balance
-                                       pe  =   1.906      Adjusted to redox equilibrium
-      Specific Conductance (uS/cm, 100oC)  = 400
-                          Density (g/cm3)  =   0.97021
+                                       pe  =   1.889      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm, 100°C)  = 399
+                          Density (g/cm³)  =   0.97021
                                Volume (L)  =   1.07015
-                        Viscosity (mPa s)  =   0.28519
+                        Viscosity (mPa s)  =   0.29013
                         Activity of water  =   0.985
                  Ionic strength (mol/kgw)  =   5.997e-04
                        Mass of water (kg)  =   9.979e-01
-                 Total alkalinity (eq/kg)  =   1.218e-09
+                 Total alkalinity (eq/kg)  =   1.219e-09
                        Total CO2 (mol/kg)  =   9.180e-01
-                         Temperature (oC)  = 100.00
+                         Temperature (°C)  = 100.00
                            Pressure (atm)  = 127.46
-                  Electrical balance (eq)  =  -1.215e-09
+                  Electrical balance (eq)  =  -1.216e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
                                Iterations  =  24
                                   Total H  = 1.107856e+02
@@ -9564,32 +9572,32 @@ H2O(g)             0.37   2.333e+00  0.451   9.701e-02   1.134e-01   1.641e-02
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
    H+              5.997e-04   5.813e-04    -3.222    -3.236    -0.014      0.00
    OH-             1.122e-09   1.086e-09    -8.950    -8.964    -0.014     -6.46
    H2O             5.551e+01   9.854e-01     1.744    -0.006     0.000     18.68
-C(-4)         1.613e-26
-   CH4             1.613e-26   1.613e-26   -25.792   -25.792     0.000     40.91
+C(-4)         2.189e-26
+   CH4             2.189e-26   2.190e-26   -25.660   -25.660     0.000     40.91
 C(4)          9.180e-01
    CO2             7.989e-01   7.990e-01    -0.098    -0.097     0.000     38.53
    (CO2)2          5.924e-02   5.925e-02    -1.227    -1.227     0.000     77.07
    HCO3-           5.997e-04   5.807e-04    -3.222    -3.236    -0.014     24.41
    CO3-2           9.057e-11   7.966e-11   -10.043   -10.099    -0.056     -7.29
-H(0)          3.609e-14
-   H2              1.805e-14   1.805e-14   -13.744   -13.744     0.000     28.51
+H(0)          3.896e-14
+   H2              1.948e-14   1.948e-14   -13.710   -13.710     0.000     28.51
 O(0)          0.000e+00
-   O2              0.000e+00   0.000e+00   -45.662   -45.662     0.000     33.49
+   O2              0.000e+00   0.000e+00   -45.728   -45.728     0.000     33.49
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(373 K, 127 atm)
 
-  CH4(g)          -22.71    -25.79   -3.08  CH4
+  CH4(g)          -22.58    -25.66   -3.08  CH4
   CO2(g)            1.95     -0.10   -2.05  CO2	 Pressure 125.1 atm, phi 0.714
-  H2(g)           -10.59    -13.74   -3.15  H2
+  H2(g)           -10.56    -13.71   -3.15  H2
   H2O(g)            0.02     -0.01   -0.03  H2O	 Pressure   2.3 atm, phi 0.451
-  O2(g)           -42.49    -45.66   -3.17  O2
+  O2(g)           -42.55    -45.73   -3.17  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -9638,19 +9646,19 @@ H2O(g)             0.42   2.605e+00  0.407   1.134e-01   1.315e-01   1.811e-02
 ----------------------------Description of solution----------------------------
 
                                        pH  =   3.221      Charge balance
-                                       pe  =   1.804      Adjusted to redox equilibrium
-      Specific Conductance (uS/cm, 100oC)  = 413
-                          Density (g/cm3)  =   0.97124
+                                       pe  =   1.824      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm, 100°C)  = 411
+                          Density (g/cm³)  =   0.97124
                                Volume (L)  =   1.07126
-                        Viscosity (mPa s)  =   0.28558
+                        Viscosity (mPa s)  =   0.29080
                         Activity of water  =   0.985
                  Ionic strength (mol/kgw)  =   6.205e-04
                        Mass of water (kg)  =   9.976e-01
-                 Total alkalinity (eq/kg)  =   1.218e-09
+                 Total alkalinity (eq/kg)  =   1.219e-09
                        Total CO2 (mol/kg)  =   9.752e-01
-                         Temperature (oC)  = 100.00
+                         Temperature (°C)  = 100.00
                            Pressure (atm)  = 141.77
-                  Electrical balance (eq)  =  -1.215e-09
+                  Electrical balance (eq)  =  -1.216e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
                                Iterations  =  24
                                   Total H  = 1.107494e+02
@@ -9659,32 +9667,32 @@ H2O(g)             0.42   2.605e+00  0.407   1.134e-01   1.315e-01   1.811e-02
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
    H+              6.205e-04   6.012e-04    -3.207    -3.221    -0.014      0.00
    OH-             1.098e-09   1.062e-09    -8.959    -8.974    -0.014     -6.51
    H2O             5.551e+01   9.845e-01     1.744    -0.007     0.000     18.67
-C(-4)         1.425e-25
-   CH4             1.425e-25   1.425e-25   -24.846   -24.846     0.000     40.89
+C(-4)         9.904e-26
+   CH4             9.904e-26   9.905e-26   -25.004   -25.004     0.000     40.89
 C(4)          9.752e-01
    CO2             8.428e-01   8.429e-01    -0.074    -0.074     0.000     38.49
    (CO2)2          6.592e-02   6.593e-02    -1.181    -1.181     0.000     76.99
    HCO3-           6.205e-04   6.006e-04    -3.207    -3.221    -0.014     24.49
    CO3-2           9.206e-11   8.081e-11   -10.036   -10.093    -0.057     -7.11
-H(0)          6.085e-14
-   H2              3.042e-14   3.043e-14   -13.517   -13.517     0.000     28.50
+H(0)          5.556e-14
+   H2              2.778e-14   2.778e-14   -13.556   -13.556     0.000     28.50
 O(0)          0.000e+00
-   O2              0.000e+00   0.000e+00   -46.127   -46.127     0.000     33.45
+   O2              0.000e+00   0.000e+00   -46.048   -46.048     0.000     33.45
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(373 K, 142 atm)
 
-  CH4(g)          -21.76    -24.85   -3.09  CH4
+  CH4(g)          -21.92    -25.00   -3.09  CH4
   CO2(g)            1.98     -0.07   -2.06  CO2	 Pressure 139.2 atm, phi 0.689
-  H2(g)           -10.36    -13.52   -3.16  H2
+  H2(g)           -10.40    -13.56   -3.16  H2
   H2O(g)            0.03     -0.01   -0.03  H2O	 Pressure   2.6 atm, phi 0.407
-  O2(g)           -42.95    -46.13   -3.18  O2
+  O2(g)           -42.87    -46.05   -3.18  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -9733,19 +9741,19 @@ H2O(g)             0.46   2.906e+00  0.368   1.315e-01   1.513e-01   1.977e-02
 ----------------------------Description of solution----------------------------
 
                                        pH  =   3.208      Charge balance
-                                       pe  =   1.838      Adjusted to redox equilibrium
-      Specific Conductance (uS/cm, 100oC)  = 423
-                          Density (g/cm3)  =   0.97222
+                                       pe  =   1.845      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm, 100°C)  = 422
+                          Density (g/cm³)  =   0.97222
                                Volume (L)  =   1.07208
-                        Viscosity (mPa s)  =   0.28597
+                        Viscosity (mPa s)  =   0.29143
                         Activity of water  =   0.984
                  Ionic strength (mol/kgw)  =   6.392e-04
                        Mass of water (kg)  =   9.973e-01
-                 Total alkalinity (eq/kg)  =   1.218e-09
+                 Total alkalinity (eq/kg)  =   1.219e-09
                        Total CO2 (mol/kg)  =   1.026e+00
-                         Temperature (oC)  = 100.00
+                         Temperature (°C)  = 100.00
                            Pressure (atm)  = 156.12
-                  Electrical balance (eq)  =  -1.215e-09
+                  Electrical balance (eq)  =  -1.216e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
                                Iterations  =  24
                                   Total H  = 1.107098e+02
@@ -9754,32 +9762,32 @@ H2O(g)             0.46   2.906e+00  0.368   1.315e-01   1.513e-01   1.977e-02
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
    H+              6.392e-04   6.190e-04    -3.194    -3.208    -0.014      0.00
    OH-             1.079e-09   1.043e-09    -8.967    -8.982    -0.015     -6.57
    H2O             5.551e+01   9.838e-01     1.744    -0.007     0.000     18.66
-C(-4)         9.894e-26
-   CH4             9.894e-26   9.895e-26   -25.005   -25.005     0.000     40.88
+C(-4)         8.725e-26
+   CH4             8.725e-26   8.726e-26   -25.059   -25.059     0.000     40.88
 C(4)          1.026e+00
    CO2             8.812e-01   8.812e-01    -0.055    -0.055     0.000     38.46
    (CO2)2          7.207e-02   7.208e-02    -1.142    -1.142     0.000     76.91
    HCO3-           6.392e-04   6.184e-04    -3.194    -3.209    -0.014     24.57
    CO3-2           9.355e-11   8.197e-11   -10.029   -10.086    -0.057     -6.94
-H(0)          5.443e-14
-   H2              2.722e-14   2.722e-14   -13.565   -13.565     0.000     28.50
+H(0)          5.275e-14
+   H2              2.637e-14   2.638e-14   -13.579   -13.579     0.000     28.50
 O(0)          0.000e+00
-   O2              0.000e+00   0.000e+00   -46.041   -46.041     0.000     33.40
+   O2              0.000e+00   0.000e+00   -46.014   -46.014     0.000     33.40
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(373 K, 156 atm)
 
-  CH4(g)          -21.91    -25.00   -3.09  CH4
+  CH4(g)          -21.96    -25.06   -3.09  CH4
   CO2(g)            2.01     -0.05   -2.06  CO2	 Pressure 153.2 atm, phi 0.666
-  H2(g)           -10.40    -13.57   -3.16  H2
+  H2(g)           -10.42    -13.58   -3.16  H2
   H2O(g)            0.03     -0.01   -0.04  H2O	 Pressure   2.9 atm, phi 0.368
-  O2(g)           -42.85    -46.04   -3.19  O2
+  O2(g)           -42.83    -46.01   -3.19  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -9828,17 +9836,17 @@ H2O(g)             0.51   3.242e+00  0.332   1.513e-01   1.727e-01   2.137e-02
 ----------------------------Description of solution----------------------------
 
                                        pH  =   3.197      Charge balance
-                                       pe  =   1.782      Adjusted to redox equilibrium
-      Specific Conductance (uS/cm, 100oC)  = 434
-                          Density (g/cm3)  =   0.97320
+                                       pe  =   1.796      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm, 100°C)  = 432
+                          Density (g/cm³)  =   0.97320
                                Volume (L)  =   1.07268
-                        Viscosity (mPa s)  =   0.28637
+                        Viscosity (mPa s)  =   0.29207
                         Activity of water  =   0.983
                  Ionic strength (mol/kgw)  =   6.566e-04
                        Mass of water (kg)  =   9.969e-01
-                 Total alkalinity (eq/kg)  =   1.218e-09
+                 Total alkalinity (eq/kg)  =   1.219e-09
                        Total CO2 (mol/kg)  =   1.072e+00
-                         Temperature (oC)  = 100.00
+                         Temperature (°C)  = 100.00
                            Pressure (atm)  = 170.91
                   Electrical balance (eq)  =  -1.215e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
@@ -9849,32 +9857,32 @@ H2O(g)             0.51   3.242e+00  0.332   1.513e-01   1.727e-01   2.137e-02
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
    H+              6.566e-04   6.356e-04    -3.183    -3.197    -0.014      0.00
    OH-             1.063e-09   1.028e-09    -8.973    -8.988    -0.015     -6.63
    H2O             5.551e+01   9.831e-01     1.744    -0.007     0.000     18.64
-C(-4)         3.513e-25
-   CH4             3.513e-25   3.514e-25   -24.454   -24.454     0.000     40.86
+C(-4)         2.742e-25
+   CH4             2.742e-25   2.743e-25   -24.562   -24.562     0.000     40.86
 C(4)          1.072e+00
    CO2             9.159e-01   9.160e-01    -0.038    -0.038     0.000     38.42
    (CO2)2          7.786e-02   7.787e-02    -1.109    -1.109     0.000     76.83
    HCO3-           6.566e-04   6.350e-04    -3.183    -3.197    -0.015     24.65
    CO3-2           9.508e-11   8.318e-11   -10.022   -10.080    -0.058     -6.76
-H(0)          7.332e-14
-   H2              3.666e-14   3.666e-14   -13.436   -13.436     0.000     28.49
+H(0)          6.891e-14
+   H2              3.446e-14   3.446e-14   -13.463   -13.463     0.000     28.49
 O(0)          0.000e+00
-   O2              0.000e+00   0.000e+00   -46.312   -46.312     0.000     33.36
+   O2              0.000e+00   0.000e+00   -46.258   -46.258     0.000     33.36
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(373 K, 171 atm)
 
-  CH4(g)          -21.35    -24.45   -3.10  CH4
+  CH4(g)          -21.46    -24.56   -3.10  CH4
   CO2(g)            2.03     -0.04   -2.07  CO2	 Pressure 167.7 atm, phi 0.645
-  H2(g)           -10.27    -13.44   -3.17  H2
+  H2(g)           -10.29    -13.46   -3.17  H2
   H2O(g)            0.03     -0.01   -0.04  H2O	 Pressure   3.2 atm, phi 0.332
-  O2(g)           -43.12    -46.31   -3.20  O2
+  O2(g)           -43.06    -46.26   -3.20  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -9923,19 +9931,19 @@ H2O(g)             0.56   3.618e+00  0.300   1.727e-01   1.955e-01   2.287e-02
 ----------------------------Description of solution----------------------------
 
                                        pH  =   3.186      Charge balance
-                                       pe  =   1.719      Adjusted to redox equilibrium
-      Specific Conductance (uS/cm, 100oC)  = 443
-                          Density (g/cm3)  =   0.97420
+                                       pe  =   1.849      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm, 100°C)  = 442
+                          Density (g/cm³)  =   0.97420
                                Volume (L)  =   1.07311
-                        Viscosity (mPa s)  =   0.28679
+                        Viscosity (mPa s)  =   0.29271
                         Activity of water  =   0.982
                  Ionic strength (mol/kgw)  =   6.734e-04
                        Mass of water (kg)  =   9.965e-01
                  Total alkalinity (eq/kg)  =   1.219e-09
                        Total CO2 (mol/kg)  =   1.116e+00
-                         Temperature (oC)  = 100.00
+                         Temperature (°C)  = 100.00
                            Pressure (atm)  = 186.59
-                  Electrical balance (eq)  =  -1.214e-09
+                  Electrical balance (eq)  =  -1.215e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
                                Iterations  =  28
                                   Total H  = 1.106214e+02
@@ -9944,32 +9952,32 @@ H2O(g)             0.56   3.618e+00  0.300   1.727e-01   1.955e-01   2.287e-02
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
    H+              6.734e-04   6.517e-04    -3.172    -3.186    -0.014      0.00
    OH-             1.051e-09   1.015e-09    -8.979    -8.993    -0.015     -6.69
    H2O             5.551e+01   9.824e-01     1.744    -0.008     0.000     18.63
-C(-4)         1.403e-24
-   CH4             1.403e-24   1.403e-24   -23.853   -23.853     0.000     40.84
+C(-4)         1.283e-25
+   CH4             1.283e-25   1.283e-25   -24.892   -24.892     0.000     40.84
 C(4)          1.116e+00
    CO2             9.484e-01   9.485e-01    -0.023    -0.023     0.000     38.38
    (CO2)2          8.348e-02   8.349e-02    -1.078    -1.078     0.000     76.75
    HCO3-           6.734e-04   6.511e-04    -3.172    -3.186    -0.015     24.73
    CO3-2           9.670e-11   8.448e-11   -10.015   -10.073    -0.059     -6.58
-H(0)          1.017e-13
-   H2              5.087e-14   5.088e-14   -13.294   -13.293     0.000     28.48
+H(0)          5.594e-14
+   H2              2.797e-14   2.798e-14   -13.553   -13.553     0.000     28.48
 O(0)          0.000e+00
-   O2              0.000e+00   0.000e+00   -46.609   -46.609     0.000     33.31
+   O2              0.000e+00   0.000e+00   -46.089   -46.089     0.000     33.31
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(373 K, 187 atm)
 
-  CH4(g)          -20.74    -23.85   -3.11  CH4
+  CH4(g)          -21.78    -24.89   -3.11  CH4
   CO2(g)            2.06     -0.02   -2.08  CO2	 Pressure 183.0 atm, phi 0.624
-  H2(g)           -10.12    -13.29   -3.18  H2
+  H2(g)           -10.38    -13.55   -3.18  H2
   H2O(g)            0.04     -0.01   -0.04  H2O	 Pressure   3.6 atm, phi 0.300
-  O2(g)           -43.41    -46.61   -3.20  O2
+  O2(g)           -42.89    -46.09   -3.20  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -10018,19 +10026,19 @@ H2O(g)             0.61   4.045e+00  0.271   1.955e-01   2.198e-01   2.424e-02
 ----------------------------Description of solution----------------------------
 
                                        pH  =   3.175      Charge balance
-                                       pe  =   1.721      Adjusted to redox equilibrium
-      Specific Conductance (uS/cm, 100oC)  = 453
-                          Density (g/cm3)  =   0.97525
+                                       pe  =   1.832      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm, 100°C)  = 451
+                          Density (g/cm³)  =   0.97525
                                Volume (L)  =   1.07339
-                        Viscosity (mPa s)  =   0.28725
+                        Viscosity (mPa s)  =   0.29339
                         Activity of water  =   0.982
                  Ionic strength (mol/kgw)  =   6.903e-04
                        Mass of water (kg)  =   9.960e-01
-                 Total alkalinity (eq/kg)  =   1.218e-09
+                 Total alkalinity (eq/kg)  =   1.219e-09
                        Total CO2 (mol/kg)  =   1.158e+00
-                         Temperature (oC)  = 100.00
+                         Temperature (°C)  = 100.00
                            Pressure (atm)  = 203.65
-                  Electrical balance (eq)  =  -1.213e-09
+                  Electrical balance (eq)  =  -1.214e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
                                Iterations  =  29
                                   Total H  = 1.105729e+02
@@ -10039,32 +10047,32 @@ H2O(g)             0.61   4.045e+00  0.271   1.955e-01   2.198e-01   2.424e-02
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
    H+              6.903e-04   6.678e-04    -3.161    -3.175    -0.014      0.00
    OH-             1.040e-09   1.005e-09    -8.983    -8.998    -0.015     -6.75
    H2O             5.551e+01   9.818e-01     1.744    -0.008     0.000     18.62
-C(-4)         1.641e-24
-   CH4             1.641e-24   1.642e-24   -23.785   -23.785     0.000     40.82
+C(-4)         2.155e-25
+   CH4             2.155e-25   2.156e-25   -24.666   -24.666     0.000     40.82
 C(4)          1.158e+00
    CO2             9.797e-01   9.798e-01    -0.009    -0.009     0.000     38.33
    (CO2)2          8.908e-02   8.909e-02    -1.050    -1.050     0.000     76.66
    HCO3-           6.903e-04   6.671e-04    -3.161    -3.176    -0.015     24.82
    CO3-2           9.847e-11   8.590e-11   -10.007   -10.066    -0.059     -6.38
-H(0)          1.038e-13
-   H2              5.192e-14   5.193e-14   -13.285   -13.285     0.000     28.48
+H(0)          6.252e-14
+   H2              3.126e-14   3.126e-14   -13.505   -13.505     0.000     28.48
 O(0)          0.000e+00
-   O2              0.000e+00   0.000e+00   -46.640   -46.640     0.000     33.26
+   O2              0.000e+00   0.000e+00   -46.199   -46.199     0.000     33.26
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(373 K, 204 atm)
 
-  CH4(g)          -20.66    -23.78   -3.12  CH4
+  CH4(g)          -21.54    -24.67   -3.12  CH4
   CO2(g)            2.08     -0.01   -2.09  CO2	 Pressure 199.6 atm, phi 0.603
-  H2(g)           -10.10    -13.28   -3.18  H2
+  H2(g)           -10.32    -13.50   -3.18  H2
   H2O(g)            0.04     -0.01   -0.05  H2O	 Pressure   4.0 atm, phi 0.271
-  O2(g)           -43.43    -46.64   -3.21  O2
+  O2(g)           -42.99    -46.20   -3.21  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -10113,17 +10121,17 @@ H2O(g)             0.66   4.530e+00  0.245   2.198e-01   2.452e-01   2.545e-02
 ----------------------------Description of solution----------------------------
 
                                        pH  =   3.165      Charge balance
-                                       pe  =   1.777      Adjusted to redox equilibrium
-      Specific Conductance (uS/cm, 100oC)  = 463
-                          Density (g/cm3)  =   0.97639
+                                       pe  =   1.850      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm, 100°C)  = 461
+                          Density (g/cm³)  =   0.97639
                                Volume (L)  =   1.07355
-                        Viscosity (mPa s)  =   0.28776
+                        Viscosity (mPa s)  =   0.29411
                         Activity of water  =   0.981
                  Ionic strength (mol/kgw)  =   7.077e-04
                        Mass of water (kg)  =   9.956e-01
-                 Total alkalinity (eq/kg)  =   1.216e-09
+                 Total alkalinity (eq/kg)  =   1.217e-09
                        Total CO2 (mol/kg)  =   1.201e+00
-                         Temperature (oC)  = 100.00
+                         Temperature (°C)  = 100.00
                            Pressure (atm)  = 222.60
                   Electrical balance (eq)  =  -1.211e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
@@ -10134,32 +10142,32 @@ H2O(g)             0.66   4.530e+00  0.245   2.198e-01   2.452e-01   2.545e-02
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
    H+              7.077e-04   6.844e-04    -3.150    -3.165    -0.015      0.00
    OH-             1.031e-09   9.955e-10    -8.987    -9.002    -0.015     -6.83
    H2O             5.551e+01   9.812e-01     1.744    -0.008     0.000     18.60
-C(-4)         7.229e-25
-   CH4             7.229e-25   7.231e-25   -24.141   -24.141     0.000     40.80
+C(-4)         1.890e-25
+   CH4             1.890e-25   1.890e-25   -24.724   -24.724     0.000     40.80
 C(4)          1.201e+00
    CO2             1.011e+00   1.011e+00     0.005     0.005     0.000     38.28
    (CO2)2          9.478e-02   9.480e-02    -1.023    -1.023     0.000     76.56
    HCO3-           7.077e-04   6.837e-04    -3.150    -3.165    -0.015     24.92
    CO3-2           1.004e-10   8.750e-11    -9.998   -10.058    -0.060     -6.16
-H(0)          8.297e-14
-   H2              4.148e-14   4.149e-14   -13.382   -13.382     0.000     28.47
+H(0)          5.932e-14
+   H2              2.966e-14   2.967e-14   -13.528   -13.528     0.000     28.47
 O(0)          0.000e+00
-   O2              0.000e+00   0.000e+00   -46.459   -46.459     0.000     33.21
+   O2              0.000e+00   0.000e+00   -46.168   -46.168     0.000     33.21
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(373 K, 223 atm)
 
-  CH4(g)          -21.01    -24.14   -3.13  CH4
+  CH4(g)          -21.59    -24.72   -3.13  CH4
   CO2(g)            2.10      0.00   -2.10  CO2	 Pressure 218.1 atm, phi 0.583
-  H2(g)           -10.19    -13.38   -3.19  H2
+  H2(g)           -10.34    -13.53   -3.19  H2
   H2O(g)            0.05     -0.01   -0.05  H2O	 Pressure   4.5 atm, phi 0.245
-  O2(g)           -43.24    -46.46   -3.22  O2
+  O2(g)           -42.95    -46.17   -3.22  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -10208,19 +10216,19 @@ H2O(g)             0.71   5.087e+00  0.221   2.452e-01   2.717e-01   2.646e-02
 ----------------------------Description of solution----------------------------
 
                                        pH  =   3.154      Charge balance
-                                       pe  =   1.823      Adjusted to redox equilibrium
-      Specific Conductance (uS/cm, 100oC)  = 474
-                          Density (g/cm3)  =   0.97763
+                                       pe  =   1.840      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm, 100°C)  = 472
+                          Density (g/cm³)  =   0.97763
                                Volume (L)  =   1.07359
-                        Viscosity (mPa s)  =   0.28833
+                        Viscosity (mPa s)  =   0.29491
                         Activity of water  =   0.981
                  Ionic strength (mol/kgw)  =   7.261e-04
                        Mass of water (kg)  =   9.951e-01
-                 Total alkalinity (eq/kg)  =   1.216e-09
+                 Total alkalinity (eq/kg)  =   1.217e-09
                        Total CO2 (mol/kg)  =   1.244e+00
-                         Temperature (oC)  = 100.00
+                         Temperature (°C)  = 100.00
                            Pressure (atm)  = 244.02
-                  Electrical balance (eq)  =  -1.210e-09
+                  Electrical balance (eq)  =  -1.211e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
                                Iterations  =  37
                                   Total H  = 1.104690e+02
@@ -10229,32 +10237,32 @@ H2O(g)             0.71   5.087e+00  0.221   2.452e-01   2.717e-01   2.646e-02
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
    H+              7.261e-04   7.020e-04    -3.139    -3.154    -0.015      0.00
    OH-             1.024e-09   9.879e-10    -8.990    -9.005    -0.015     -6.91
    H2O             5.551e+01   9.806e-01     1.744    -0.009     0.000     18.58
-C(-4)         3.822e-25
-   CH4             3.822e-25   3.823e-25   -24.418   -24.418     0.000     40.78
+C(-4)         2.769e-25
+   CH4             2.769e-25   2.769e-25   -24.558   -24.558     0.000     40.78
 C(4)          1.244e+00
    CO2             1.042e+00   1.042e+00     0.018     0.018     0.000     38.23
    (CO2)2          1.007e-01   1.007e-01    -0.997    -0.997     0.000     76.46
    HCO3-           7.261e-04   7.012e-04    -3.139    -3.154    -0.015     25.03
    CO3-2           1.027e-10   8.933e-11    -9.988   -10.049    -0.061     -5.92
-H(0)          6.929e-14
-   H2              3.464e-14   3.465e-14   -13.460   -13.460     0.000     28.46
+H(0)          6.392e-14
+   H2              3.196e-14   3.197e-14   -13.495   -13.495     0.000     28.46
 O(0)          0.000e+00
-   O2              0.000e+00   0.000e+00   -46.319   -46.319     0.000     33.15
+   O2              0.000e+00   0.000e+00   -46.249   -46.249     0.000     33.15
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(373 K, 244 atm)
 
-  CH4(g)          -21.27    -24.42   -3.14  CH4
+  CH4(g)          -21.41    -24.56   -3.14  CH4
   CO2(g)            2.13      0.02   -2.11  CO2	 Pressure 238.9 atm, phi 0.563
-  H2(g)           -10.26    -13.46   -3.20  H2
+  H2(g)           -10.30    -13.50   -3.20  H2
   H2O(g)            0.05     -0.01   -0.06  H2O	 Pressure   5.1 atm, phi 0.221
-  O2(g)           -43.09    -46.32   -3.23  O2
+  O2(g)           -43.02    -46.25   -3.23  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -10303,19 +10311,19 @@ H2O(g)             0.76   5.727e+00  0.199   2.717e-01   2.989e-01   2.722e-02
 ----------------------------Description of solution----------------------------
 
                                        pH  =   3.142      Charge balance
-                                       pe  =   1.967      Adjusted to redox equilibrium
-      Specific Conductance (uS/cm, 100oC)  = 485
-                          Density (g/cm3)  =   0.97902
+                                       pe  =   1.755      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm, 100°C)  = 483
+                          Density (g/cm³)  =   0.97902
                                Volume (L)  =   1.07352
-                        Viscosity (mPa s)  =   0.28899
+                        Viscosity (mPa s)  =   0.29581
                         Activity of water  =   0.980
                  Ionic strength (mol/kgw)  =   7.459e-04
                        Mass of water (kg)  =   9.946e-01
-                 Total alkalinity (eq/kg)  =   1.216e-09
+                 Total alkalinity (eq/kg)  =   1.217e-09
                        Total CO2 (mol/kg)  =   1.288e+00
-                         Temperature (oC)  = 100.00
+                         Temperature (°C)  = 100.00
                            Pressure (atm)  = 268.56
-                  Electrical balance (eq)  =  -1.210e-09
+                  Electrical balance (eq)  =  -1.211e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
                                Iterations  =  43
                                   Total H  = 1.104146e+02
@@ -10324,32 +10332,32 @@ H2O(g)             0.76   5.727e+00  0.199   2.717e-01   2.989e-01   2.722e-02
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
    H+              7.459e-04   7.209e-04    -3.127    -3.142    -0.015      0.00
    OH-             1.018e-09   9.817e-10    -8.992    -9.008    -0.016     -7.00
    H2O             5.551e+01   9.799e-01     1.744    -0.009     0.000     18.56
-C(-4)         3.312e-26
-   CH4             3.312e-26   3.313e-26   -25.480   -25.480     0.000     40.75
+C(-4)         1.641e-24
+   CH4             1.641e-24   1.641e-24   -23.785   -23.785     0.000     40.75
 C(4)          1.288e+00
    CO2             1.073e+00   1.074e+00     0.031     0.031     0.000     38.17
    (CO2)2          1.070e-01   1.070e-01    -0.971    -0.971     0.000     76.33
    HCO3-           7.459e-04   7.201e-04    -3.127    -3.143    -0.015     25.15
    CO3-2           1.053e-10   9.145e-11    -9.978   -10.039    -0.061     -5.65
-H(0)          3.675e-14
-   H2              1.838e-14   1.838e-14   -13.736   -13.736     0.000     28.45
+H(0)          9.751e-14
+   H2              4.875e-14   4.876e-14   -13.312   -13.312     0.000     28.45
 O(0)          0.000e+00
-   O2              0.000e+00   0.000e+00   -45.787   -45.787     0.000     33.08
+   O2              0.000e+00   0.000e+00   -46.635   -46.635     0.000     33.08
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(373 K, 269 atm)
 
-  CH4(g)          -22.32    -25.48   -3.16  CH4
+  CH4(g)          -20.63    -23.78   -3.16  CH4
   CO2(g)            2.15      0.03   -2.12  CO2	 Pressure 262.8 atm, phi 0.544
-  H2(g)           -10.53    -13.74   -3.21  H2
+  H2(g)           -10.10    -13.31   -3.21  H2
   H2O(g)            0.06     -0.01   -0.07  H2O	 Pressure   5.7 atm, phi 0.199
-  O2(g)           -42.55    -45.79   -3.24  O2
+  O2(g)           -43.39    -46.63   -3.24  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -10398,17 +10406,17 @@ H2O(g)             0.81   6.466e+00  0.179   2.989e-01   3.266e-01   2.770e-02
 ----------------------------Description of solution----------------------------
 
                                        pH  =   3.130      Charge balance
-                                       pe  =   2.175      Adjusted to redox equilibrium
-      Specific Conductance (uS/cm, 100oC)  = 497
-                          Density (g/cm3)  =   0.98059
+                                       pe  =   1.795      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm, 100°C)  = 495
+                          Density (g/cm³)  =   0.98059
                                Volume (L)  =   1.07333
-                        Viscosity (mPa s)  =   0.28974
+                        Viscosity (mPa s)  =   0.29682
                         Activity of water  =   0.979
                  Ionic strength (mol/kgw)  =   7.676e-04
                        Mass of water (kg)  =   9.941e-01
-                 Total alkalinity (eq/kg)  =   1.217e-09
+                 Total alkalinity (eq/kg)  =   1.218e-09
                        Total CO2 (mol/kg)  =   1.334e+00
-                         Temperature (oC)  = 100.00
+                         Temperature (°C)  = 100.00
                            Pressure (atm)  = 296.94
                   Electrical balance (eq)  =  -1.210e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
@@ -10419,32 +10427,32 @@ H2O(g)             0.81   6.466e+00  0.179   2.989e-01   3.266e-01   2.770e-02
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
    H+              7.676e-04   7.415e-04    -3.115    -3.130    -0.015      0.00
    OH-             1.013e-09   9.773e-10    -8.994    -9.010    -0.016     -7.10
    H2O             5.551e+01   9.792e-01     1.744    -0.009     0.000     18.54
-C(-4)         8.935e-28
-   CH4             8.935e-28   8.936e-28   -27.049   -27.049     0.000     40.72
+C(-4)         9.754e-25
+   CH4             9.754e-25   9.756e-25   -24.011   -24.011     0.000     40.72
 C(4)          1.334e+00
    CO2             1.106e+00   1.107e+00     0.044     0.044     0.000     38.10
    (CO2)2          1.136e-01   1.136e-01    -0.945    -0.944     0.000     76.19
    HCO3-           7.676e-04   7.407e-04    -3.115    -3.130    -0.015     25.29
    CO3-2           1.084e-10   9.394e-11    -9.965   -10.027    -0.062     -5.34
-H(0)          1.453e-14
-   H2              7.263e-15   7.265e-15   -14.139   -14.139     0.000     28.44
+H(0)          8.350e-14
+   H2              4.175e-14   4.176e-14   -13.379   -13.379     0.000     28.44
 O(0)          0.000e+00
-   O2              0.000e+00   0.000e+00   -45.003   -45.003     0.000     33.00
+   O2              0.000e+00   0.000e+00   -46.522   -46.522     0.000     33.00
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(373 K, 297 atm)
 
-  CH4(g)          -23.87    -27.05   -3.18  CH4
+  CH4(g)          -20.84    -24.01   -3.18  CH4
   CO2(g)            2.18      0.04   -2.14  CO2	 Pressure 290.5 atm, phi 0.525
-  H2(g)           -10.92    -14.14   -3.22  H2
+  H2(g)           -10.16    -13.38   -3.22  H2
   H2O(g)            0.06     -0.01   -0.07  H2O	 Pressure   6.5 atm, phi 0.179
-  O2(g)           -41.75    -45.00   -3.25  O2
+  O2(g)           -43.27    -46.52   -3.25  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -10493,19 +10501,19 @@ H2O(g)             0.86   7.319e+00  0.161   3.266e-01   3.544e-01   2.783e-02
 ----------------------------Description of solution----------------------------
 
                                        pH  =   3.117      Charge balance
-                                       pe  =   1.927      Adjusted to redox equilibrium
-      Specific Conductance (uS/cm, 100oC)  = 511
-                          Density (g/cm3)  =   0.98238
+                                       pe  =   1.787      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm, 100°C)  = 509
+                          Density (g/cm³)  =   0.98238
                                Volume (L)  =   1.07300
-                        Viscosity (mPa s)  =   0.29062
+                        Viscosity (mPa s)  =   0.29797
                         Activity of water  =   0.979
                  Ionic strength (mol/kgw)  =   7.916e-04
                        Mass of water (kg)  =   9.936e-01
-                 Total alkalinity (eq/kg)  =   1.217e-09
+                 Total alkalinity (eq/kg)  =   1.218e-09
                        Total CO2 (mol/kg)  =   1.383e+00
-                         Temperature (oC)  = 100.00
+                         Temperature (°C)  = 100.00
                            Pressure (atm)  = 329.97
-                  Electrical balance (eq)  =  -1.209e-09
+                  Electrical balance (eq)  =  -1.210e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
                                Iterations  =  70
                                   Total H  = 1.103035e+02
@@ -10514,32 +10522,32 @@ H2O(g)             0.86   7.319e+00  0.161   3.266e-01   3.544e-01   2.783e-02
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
    H+              7.916e-04   7.644e-04    -3.101    -3.117    -0.015      0.00
    OH-             1.011e-09   9.749e-10    -8.995    -9.011    -0.016     -7.21
    H2O             5.551e+01   9.785e-01     1.744    -0.009     0.000     18.51
-C(-4)         1.094e-25
-   CH4             1.094e-25   1.094e-25   -24.961   -24.961     0.000     40.69
+C(-4)         1.444e-24
+   CH4             1.444e-24   1.444e-24   -23.840   -23.840     0.000     40.69
 C(4)          1.383e+00
    CO2             1.141e+00   1.141e+00     0.057     0.057     0.000     38.02
    (CO2)2          1.208e-01   1.208e-01    -0.918    -0.918     0.000     76.03
    HCO3-           7.916e-04   7.635e-04    -3.101    -3.117    -0.016     25.46
    CO3-2           1.120e-10   9.689e-11    -9.951   -10.014    -0.063     -4.98
-H(0)          4.699e-14
-   H2              2.350e-14   2.350e-14   -13.629   -13.629     0.000     28.43
+H(0)          8.958e-14
+   H2              4.479e-14   4.480e-14   -13.349   -13.349     0.000     28.43
 O(0)          0.000e+00
-   O2              0.000e+00   0.000e+00   -46.048   -46.048     0.000     32.91
+   O2              0.000e+00   0.000e+00   -46.608   -46.608     0.000     32.91
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(373 K, 330 atm)
 
-  CH4(g)          -21.77    -24.96   -3.19  CH4
+  CH4(g)          -20.65    -23.84   -3.19  CH4
   CO2(g)            2.21      0.06   -2.16  CO2	 Pressure 322.7 atm, phi 0.507
-  H2(g)           -10.40    -13.63   -3.23  H2
+  H2(g)           -10.12    -13.35   -3.23  H2
   H2O(g)            0.07     -0.01   -0.08  H2O	 Pressure   7.3 atm, phi 0.161
-  O2(g)           -42.78    -46.05   -3.27  O2
+  O2(g)           -43.34    -46.61   -3.27  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -10588,19 +10596,19 @@ H2O(g)             0.92   8.305e+00  0.145   3.544e-01   3.820e-01   2.758e-02
 ----------------------------Description of solution----------------------------
 
                                        pH  =   3.102      Charge balance
-                                       pe  =   1.903      Adjusted to redox equilibrium
-      Specific Conductance (uS/cm, 100oC)  = 526
-                          Density (g/cm3)  =   0.98441
+                                       pe  =   1.799      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm, 100°C)  = 524
+                          Density (g/cm³)  =   0.98441
                                Volume (L)  =   1.07253
-                        Viscosity (mPa s)  =   0.29164
+                        Viscosity (mPa s)  =   0.29929
                         Activity of water  =   0.978
                  Ionic strength (mol/kgw)  =   8.184e-04
                        Mass of water (kg)  =   9.931e-01
                  Total alkalinity (eq/kg)  =   1.218e-09
                        Total CO2 (mol/kg)  =   1.434e+00
-                         Temperature (oC)  = 100.00
+                         Temperature (°C)  = 100.00
                            Pressure (atm)  = 368.63
-                  Electrical balance (eq)  =  -1.209e-09
+                  Electrical balance (eq)  =  -1.210e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
                                Iterations  =  77
                                   Total H  = 1.102484e+02
@@ -10609,32 +10617,32 @@ H2O(g)             0.92   8.305e+00  0.145   3.544e-01   3.820e-01   2.758e-02
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
    H+              8.184e-04   7.899e-04    -3.087    -3.102    -0.015      0.00
    OH-             1.012e-09   9.749e-10    -8.995    -9.011    -0.016     -7.34
    H2O             5.551e+01   9.778e-01     1.744    -0.010     0.000     18.48
-C(-4)         2.173e-25
-   CH4             2.173e-25   2.174e-25   -24.663   -24.663     0.000     40.65
+C(-4)         1.481e-24
+   CH4             1.481e-24   1.481e-24   -23.830   -23.830     0.000     40.65
 C(4)          1.434e+00
    CO2             1.177e+00   1.177e+00     0.071     0.071     0.000     37.92
    (CO2)2          1.285e-01   1.285e-01    -0.891    -0.891     0.000     75.85
    HCO3-           8.184e-04   7.890e-04    -3.087    -3.103    -0.016     25.64
    CO3-2           1.163e-10   1.004e-10    -9.935    -9.998    -0.064     -4.58
-H(0)          5.407e-14
-   H2              2.704e-14   2.704e-14   -13.568   -13.568     0.000     28.41
+H(0)          8.736e-14
+   H2              4.368e-14   4.369e-14   -13.360   -13.360     0.000     28.41
 O(0)          0.000e+00
-   O2              0.000e+00   0.000e+00   -46.199   -46.199     0.000     32.81
+   O2              0.000e+00   0.000e+00   -46.615   -46.615     0.000     32.81
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(373 K, 369 atm)
 
-  CH4(g)          -21.45    -24.66   -3.22  CH4
+  CH4(g)          -20.61    -23.83   -3.22  CH4
   CO2(g)            2.25      0.07   -2.18  CO2	 Pressure 360.3 atm, phi 0.491
-  H2(g)           -10.32    -13.57   -3.25  H2
+  H2(g)           -10.11    -13.36   -3.25  H2
   H2O(g)            0.08     -0.01   -0.09  H2O	 Pressure   8.3 atm, phi 0.145
-  O2(g)           -42.91    -46.20   -3.29  O2
+  O2(g)           -43.33    -46.62   -3.29  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -10683,19 +10691,19 @@ H2O(g)             0.98   9.442e+00  0.131   3.820e-01   4.089e-01   2.690e-02
 ----------------------------Description of solution----------------------------
 
                                        pH  =   3.087      Charge balance
-                                       pe  =   1.844      Adjusted to redox equilibrium
-      Specific Conductance (uS/cm, 100oC)  = 544
-                          Density (g/cm3)  =   0.98675
+                                       pe  =   1.822      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm, 100°C)  = 541
+                          Density (g/cm³)  =   0.98675
                                Volume (L)  =   1.07187
-                        Viscosity (mPa s)  =   0.29284
+                        Viscosity (mPa s)  =   0.30082
                         Activity of water  =   0.977
                  Ionic strength (mol/kgw)  =   8.487e-04
                        Mass of water (kg)  =   9.926e-01
-                 Total alkalinity (eq/kg)  =   1.218e-09
+                 Total alkalinity (eq/kg)  =   1.219e-09
                        Total CO2 (mol/kg)  =   1.489e+00
-                         Temperature (oC)  = 100.00
+                         Temperature (°C)  = 100.00
                            Pressure (atm)  = 414.00
-                  Electrical balance (eq)  =  -1.209e-09
+                  Electrical balance (eq)  =  -1.210e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
                                Iterations  =  85
                                   Total H  = 1.101946e+02
@@ -10704,32 +10712,32 @@ H2O(g)             0.98   9.442e+00  0.131   3.820e-01   4.089e-01   2.690e-02
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
    H+              8.487e-04   8.187e-04    -3.071    -3.087    -0.016      0.00
    OH-             1.016e-09   9.781e-10    -8.993    -9.010    -0.016     -7.50
    H2O             5.551e+01   9.770e-01     1.744    -0.010     0.000     18.44
-C(-4)         8.427e-25
-   CH4             8.427e-25   8.428e-25   -24.074   -24.074     0.000     40.60
+C(-4)         1.248e-24
+   CH4             1.248e-24   1.248e-24   -23.904   -23.904     0.000     40.60
 C(4)          1.489e+00
    CO2             1.214e+00   1.214e+00     0.084     0.084     0.000     37.82
    (CO2)2          1.368e-01   1.369e-01    -0.864    -0.864     0.000     75.64
    HCO3-           8.487e-04   8.177e-04    -3.071    -3.087    -0.016     25.85
    CO3-2           1.214e-10   1.047e-10    -9.916    -9.980    -0.065     -4.12
-H(0)          7.323e-14
-   H2              3.662e-14   3.662e-14   -13.436   -13.436     0.000     28.40
+H(0)          8.078e-14
+   H2              4.039e-14   4.040e-14   -13.394   -13.394     0.000     28.40
 O(0)          0.000e+00
-   O2              0.000e+00   0.000e+00   -46.496   -46.496     0.000     32.69
+   O2              0.000e+00   0.000e+00   -46.582   -46.582     0.000     32.69
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(373 K, 414 atm)
 
-  CH4(g)          -20.83    -24.07   -3.24  CH4
+  CH4(g)          -20.66    -23.90   -3.24  CH4
   CO2(g)            2.29      0.08   -2.20  CO2	 Pressure 404.6 atm, phi 0.477
-  H2(g)           -10.17    -13.44   -3.27  H2
+  H2(g)           -10.13    -13.39   -3.27  H2
   H2O(g)            0.09     -0.01   -0.10  H2O	 Pressure   9.4 atm, phi 0.131
-  O2(g)           -43.19    -46.50   -3.31  O2
+  O2(g)           -43.28    -46.58   -3.31  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -10778,19 +10786,19 @@ H2O(g)             1.03   1.075e+01  0.119   4.089e-01   4.347e-01   2.572e-02
 ----------------------------Description of solution----------------------------
 
                                        pH  =   3.070      Charge balance
-                                       pe  =   1.912      Adjusted to redox equilibrium
-      Specific Conductance (uS/cm, 100oC)  = 563
-                          Density (g/cm3)  =   0.98942
+                                       pe  =   1.820      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm, 100°C)  = 560
+                          Density (g/cm³)  =   0.98942
                                Volume (L)  =   1.07102
-                        Viscosity (mPa s)  =   0.29424
+                        Viscosity (mPa s)  =   0.30258
                         Activity of water  =   0.976
                  Ionic strength (mol/kgw)  =   8.829e-04
                        Mass of water (kg)  =   9.922e-01
                  Total alkalinity (eq/kg)  =   1.219e-09
                        Total CO2 (mol/kg)  =   1.546e+00
-                         Temperature (oC)  = 100.00
+                         Temperature (°C)  = 100.00
                            Pressure (atm)  = 467.40
-                  Electrical balance (eq)  =  -1.209e-09
+                  Electrical balance (eq)  =  -1.210e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
                                Iterations  =  95
                                   Total H  = 1.101431e+02
@@ -10799,32 +10807,32 @@ H2O(g)             1.03   1.075e+01  0.119   4.089e-01   4.347e-01   2.572e-02
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
    H+              8.829e-04   8.513e-04    -3.054    -3.070    -0.016      0.00
    OH-             1.024e-09   9.852e-10    -8.990    -9.006    -0.017     -7.67
    H2O             5.551e+01   9.762e-01     1.744    -0.010     0.000     18.40
-C(-4)         3.163e-25
-   CH4             3.163e-25   3.163e-25   -24.500   -24.500     0.000     40.55
+C(-4)         1.728e-24
+   CH4             1.728e-24   1.728e-24   -23.762   -23.762     0.000     40.55
 C(4)          1.546e+00
    CO2             1.254e+00   1.254e+00     0.098     0.098     0.000     37.70
    (CO2)2          1.459e-01   1.459e-01    -0.836    -0.836     0.000     75.40
    HCO3-           8.829e-04   8.503e-04    -3.054    -3.070    -0.016     26.09
    CO3-2           1.277e-10   1.098e-10    -9.894    -9.959    -0.066     -3.59
-H(0)          5.505e-14
-   H2              2.752e-14   2.753e-14   -13.560   -13.560     0.000     28.38
+H(0)          8.416e-14
+   H2              4.208e-14   4.209e-14   -13.376   -13.376     0.000     28.38
 O(0)          0.000e+00
-   O2              0.000e+00   0.000e+00   -46.289   -46.288     0.000     32.56
+   O2              0.000e+00   0.000e+00   -46.657   -46.657     0.000     32.56
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(373 K, 467 atm)
 
-  CH4(g)          -21.23    -24.50   -3.27  CH4
+  CH4(g)          -20.49    -23.76   -3.27  CH4
   CO2(g)            2.33      0.10   -2.23  CO2	 Pressure 456.6 atm, phi 0.465
-  H2(g)           -10.27    -13.56   -3.29  H2
+  H2(g)           -10.09    -13.38   -3.29  H2
   H2O(g)            0.11     -0.01   -0.12  H2O	 Pressure  10.7 atm, phi 0.119
-  O2(g)           -42.96    -46.29   -3.33  O2
+  O2(g)           -43.33    -46.66   -3.33  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -10880,53 +10888,53 @@ H2O(g)             1.09   1.225e+01  0.108   4.347e-01   4.587e-01   2.401e-02
 ----------------------------Description of solution----------------------------
 
                                        pH  =   3.051      Charge balance
-                                       pe  =   1.950      Adjusted to redox equilibrium
-      Specific Conductance (uS/cm, 100oC)  = 586
-                          Density (g/cm3)  =   0.99250
+                                       pe  =   1.790      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm, 100°C)  = 582
+                          Density (g/cm³)  =   0.99250
                                Volume (L)  =   1.06991
-                        Viscosity (mPa s)  =   0.29588
+                        Viscosity (mPa s)  =   0.30463
                         Activity of water  =   0.975
                  Ionic strength (mol/kgw)  =   9.220e-04
                        Mass of water (kg)  =   9.917e-01
-                 Total alkalinity (eq/kg)  =   1.219e-09
+                 Total alkalinity (eq/kg)  =   1.220e-09
                        Total CO2 (mol/kg)  =   1.607e+00
-                         Temperature (oC)  = 100.00
+                         Temperature (°C)  = 100.00
                            Pressure (atm)  = 530.35
-                  Electrical balance (eq)  =  -1.209e-09
+                  Electrical balance (eq)  =  -1.210e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  39 (140 overall)
+                               Iterations  =  38 (139 overall)
                                   Total H  = 1.100951e+02
                                   Total O  = 5.823576e+01
 
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
    H+              9.220e-04   8.885e-04    -3.035    -3.051    -0.016      0.00
    OH-             1.037e-09   9.976e-10    -8.984    -9.001    -0.017     -7.86
    H2O             5.551e+01   9.753e-01     1.744    -0.011     0.000     18.35
-C(-4)         2.095e-25
-   CH4             2.095e-25   2.095e-25   -24.679   -24.679     0.000     40.49
+C(-4)         4.003e-24
+   CH4             4.003e-24   4.004e-24   -23.398   -23.397     0.000     40.49
 C(4)          1.607e+00
    CO2             1.295e+00   1.295e+00     0.112     0.112     0.000     37.56
    (CO2)2          1.557e-01   1.557e-01    -0.808    -0.808     0.000     75.12
    HCO3-           9.220e-04   8.873e-04    -3.035    -3.052    -0.017     26.36
    CO3-2           1.353e-10   1.160e-10    -9.869    -9.935    -0.067     -2.99
-H(0)          4.742e-14
-   H2              2.371e-14   2.371e-14   -13.625   -13.625     0.000     28.35
+H(0)          9.914e-14
+   H2              4.957e-14   4.958e-14   -13.305   -13.305     0.000     28.35
 O(0)          0.000e+00
-   O2              0.000e+00   0.000e+00   -46.206   -46.206     0.000     32.41
+   O2              0.000e+00   0.000e+00   -46.846   -46.846     0.000     32.41
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(373 K, 530 atm)
 
-  CH4(g)          -21.37    -24.68   -3.31  CH4
+  CH4(g)          -20.09    -23.40   -3.31  CH4
   CO2(g)            2.37      0.11   -2.26  CO2	 Pressure 518.1 atm, phi 0.456
-  H2(g)           -10.31    -13.63   -3.31  H2
+  H2(g)            -9.99    -13.30   -3.31  H2
   H2O(g)            0.12     -0.01   -0.13  H2O	 Pressure  12.2 atm, phi 0.108
-  O2(g)           -42.85    -46.21   -3.36  O2
+  O2(g)           -43.49    -46.85   -3.36  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -10982,53 +10990,53 @@ H2O(g)             1.14   1.395e+01  0.099   4.587e-01   4.804e-01   2.170e-02
 ----------------------------Description of solution----------------------------
 
                                        pH  =   3.031      Charge balance
-                                       pe  =   1.893      Adjusted to redox equilibrium
-      Specific Conductance (uS/cm, 100oC)  = 611
-                          Density (g/cm3)  =   0.99605
+                                       pe  =   1.764      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm, 100°C)  = 607
+                          Density (g/cm³)  =   0.99605
                                Volume (L)  =   1.06852
-                        Viscosity (mPa s)  =   0.29782
+                        Viscosity (mPa s)  =   0.30701
                         Activity of water  =   0.974
                  Ionic strength (mol/kgw)  =   9.668e-04
                        Mass of water (kg)  =   9.913e-01
-                 Total alkalinity (eq/kg)  =   1.219e-09
+                 Total alkalinity (eq/kg)  =   1.214e-09
                        Total CO2 (mol/kg)  =   1.672e+00
-                         Temperature (oC)  = 100.00
+                         Temperature (°C)  = 100.00
                            Pressure (atm)  = 604.71
-                  Electrical balance (eq)  =  -1.209e-09
+                  Electrical balance (eq)  =  -1.204e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  39 (140 overall)
+                               Iterations  = 139 (240 overall)
                                   Total H  = 1.100517e+02
                                   Total O  = 5.834105e+01
 
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
    H+              9.668e-04   9.310e-04    -3.015    -3.031    -0.016      0.00
    OH-             1.058e-09   1.017e-09    -8.975    -8.993    -0.017     -8.07
    H2O             5.551e+01   9.744e-01     1.744    -0.011     0.000     18.29
-C(-4)         8.145e-25
-   CH4             8.145e-25   8.147e-25   -24.089   -24.089     0.000     40.42
+C(-4)         8.886e-24
+   CH4             8.886e-24   8.888e-24   -23.051   -23.051     0.000     40.42
 C(4)          1.672e+00
    CO2             1.339e+00   1.339e+00     0.127     0.127     0.000     37.41
    (CO2)2          1.663e-01   1.663e-01    -0.779    -0.779     0.000     74.81
    HCO3-           9.668e-04   9.298e-04    -3.015    -3.032    -0.017     26.67
    CO3-2           1.446e-10   1.237e-10    -9.840    -9.908    -0.068     -2.30
-H(0)          6.313e-14
-   H2              3.157e-14   3.157e-14   -13.501   -13.501     0.000     28.33
+H(0)          1.147e-13
+   H2              5.737e-14   5.738e-14   -13.241   -13.241     0.000     28.33
 O(0)          0.000e+00
-   O2              0.000e+00   0.000e+00   -46.510   -46.510     0.000     32.23
+   O2              0.000e+00   0.000e+00   -47.029   -47.029     0.000     32.23
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(373 K, 605 atm)
 
-  CH4(g)          -20.74    -24.09   -3.35  CH4
+  CH4(g)          -19.70    -23.05   -3.35  CH4
   CO2(g)            2.43      0.13   -2.30  CO2	 Pressure 590.8 atm, phi 0.452
-  H2(g)           -10.16    -13.50   -3.34  H2
+  H2(g)            -9.90    -13.24   -3.34  H2
   H2O(g)            0.14     -0.01   -0.15  H2O	 Pressure  14.0 atm, phi 0.099
-  O2(g)           -43.12    -46.51   -3.39  O2
+  O2(g)           -43.64    -47.03   -3.39  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -11084,53 +11092,53 @@ H2O(g)             1.20   1.588e+01  0.091   4.804e-01   4.991e-01   1.875e-02
 ----------------------------Description of solution----------------------------
 
                                        pH  =   3.009      Charge balance
-                                       pe  =   1.730      Adjusted to redox equilibrium
-      Specific Conductance (uS/cm, 100oC)  = 640
-                          Density (g/cm3)  =   1.00012
+                                       pe  =  11.341      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm, 100°C)  = 636
+                          Density (g/cm³)  =   1.00012
                                Volume (L)  =   1.06679
-                        Viscosity (mPa s)  =   0.30011
+                        Viscosity (mPa s)  =   0.30980
                         Activity of water  =   0.973
                  Ionic strength (mol/kgw)  =   1.018e-03
                        Mass of water (kg)  =   9.910e-01
-                 Total alkalinity (eq/kg)  =   1.219e-09
+                 Total alkalinity (eq/kg)  =   1.215e-09
                        Total CO2 (mol/kg)  =   1.740e+00
-                         Temperature (oC)  = 100.00
+                         Temperature (°C)  = 100.00
                            Pressure (atm)  = 692.70
-                  Electrical balance (eq)  =  -1.208e-09
+                  Electrical balance (eq)  =  -1.204e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  58 (159 overall)
+                               Iterations  =  65 (166 overall)
                                   Total H  = 1.100142e+02
                                   Total O  = 5.845661e+01
 
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
    H+              1.018e-03   9.800e-04    -2.992    -3.009    -0.017      0.00
    OH-             1.089e-09   1.045e-09    -8.963    -8.981    -0.018     -8.32
    H2O             5.551e+01   9.734e-01     1.744    -0.012     0.000     18.23
-C(-4)         2.287e-23
-   CH4             2.287e-23   2.288e-23   -22.641   -22.641     0.000     40.34
+C(-4)         0.000e+00
+   CH4             0.000e+00   0.000e+00   -99.529   -99.529     0.000     40.34
 C(4)          1.740e+00
    CO2             1.384e+00   1.384e+00     0.141     0.141     0.000     37.23
    (CO2)2          1.778e-01   1.778e-01    -0.750    -0.750     0.000     74.46
    HCO3-           1.018e-03   9.786e-04    -2.992    -3.009    -0.017     27.02
    CO3-2           1.561e-10   1.331e-10    -9.807    -9.876    -0.069     -1.53
-H(0)          1.367e-13
-   H2              6.834e-14   6.835e-14   -13.165   -13.165     0.000     28.30
-O(0)          0.000e+00
-   O2              0.000e+00   0.000e+00   -47.246   -47.246     0.000     32.04
+H(0)          8.197e-33
+   H2              4.099e-33   4.100e-33   -32.387   -32.387     0.000     28.30
+O(0)          3.158e-09
+   O2              1.579e-09   1.580e-09    -8.802    -8.801     0.000     32.04
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(373 K, 693 atm)
 
-  CH4(g)          -19.24    -22.64   -3.40  CH4
+  CH4(g)          -96.13    -99.53   -3.40  CH4
   CO2(g)            2.49      0.14   -2.34  CO2	 Pressure 676.8 atm, phi 0.452
-  H2(g)            -9.79    -13.17   -3.38  H2
+  H2(g)           -29.01    -32.39   -3.38  H2
   H2O(g)            0.16     -0.01   -0.17  H2O	 Pressure  15.9 atm, phi 0.091
-  O2(g)           -43.82    -47.25   -3.43  O2
+  O2(g)            -5.37     -8.80   -3.43  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -11186,53 +11194,53 @@ H2O(g)             1.26   1.804e+01  0.085   4.991e-01   5.142e-01   1.511e-02
 ----------------------------Description of solution----------------------------
 
                                        pH  =   2.984      Charge balance
-                                       pe  =  10.986      Adjusted to redox equilibrium
-      Specific Conductance (uS/cm, 100oC)  = 674
-                          Density (g/cm3)  =   1.00480
+                                       pe  =  11.364      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm, 100°C)  = 669
+                          Density (g/cm³)  =   1.00480
                                Volume (L)  =   1.06465
-                        Viscosity (mPa s)  =   0.30281
+                        Viscosity (mPa s)  =   0.31306
                         Activity of water  =   0.972
                  Ionic strength (mol/kgw)  =   1.078e-03
                        Mass of water (kg)  =   9.907e-01
-                 Total alkalinity (eq/kg)  =   1.219e-09
+                 Total alkalinity (eq/kg)  =   1.215e-09
                        Total CO2 (mol/kg)  =   1.812e+00
-                         Temperature (oC)  = 100.00
+                         Temperature (°C)  = 100.00
                            Pressure (atm)  = 797.06
-                  Electrical balance (eq)  =  -1.208e-09
+                  Electrical balance (eq)  =  -1.204e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  75 (176 overall)
+                               Iterations  =  36 (137 overall)
                                   Total H  = 1.099840e+02
                                   Total O  = 5.858319e+01
 
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
    H+              1.078e-03   1.036e-03    -2.967    -2.984    -0.017      0.00
    OH-             1.132e-09   1.086e-09    -8.946    -8.964    -0.018     -8.59
    H2O             5.551e+01   9.724e-01     1.744    -0.012     0.000     18.15
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00   -96.533   -96.533     0.000     40.25
+   CH4             0.000e+00   0.000e+00   -99.559   -99.559     0.000     40.25
 C(4)          1.812e+00
    CO2             1.431e+00   1.431e+00     0.156     0.156     0.000     37.03
    (CO2)2          1.901e-01   1.902e-01    -0.721    -0.721     0.000     74.06
    HCO3-           1.078e-03   1.035e-03    -2.967    -2.985    -0.018     27.42
    CO3-2           1.706e-10   1.450e-10    -9.768    -9.839    -0.071     -0.67
-H(0)          4.283e-32
-   H2              2.142e-32   2.142e-32   -31.669   -31.669     0.000     28.27
-O(0)          9.694e-11
-   O2              4.847e-11   4.848e-11   -10.315   -10.314     0.000     31.83
+H(0)          7.503e-33
+   H2              3.751e-33   3.752e-33   -32.426   -32.426     0.000     28.27
+O(0)          3.159e-09
+   O2              1.580e-09   1.580e-09    -8.801    -8.801     0.000     31.83
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(373 K, 797 atm)
 
-  CH4(g)          -93.07    -96.53   -3.46  CH4
+  CH4(g)          -96.10    -99.56   -3.46  CH4
   CO2(g)            2.55      0.16   -2.40  CO2	 Pressure 779.0 atm, phi 0.459
-  H2(g)           -28.25    -31.67   -3.42  H2
+  H2(g)           -29.01    -32.43   -3.42  H2
   H2O(g)            0.19     -0.01   -0.20  H2O	 Pressure  18.0 atm, phi 0.085
-  O2(g)            -6.84    -10.31   -3.47  O2
+  O2(g)            -5.33     -8.80   -3.47  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -11288,53 +11296,53 @@ H2O(g)             1.31   2.044e+01  0.081   5.142e-01   5.250e-01   1.075e-02
 ----------------------------Description of solution----------------------------
 
                                        pH  =   2.958      Charge balance
-                                       pe  =  11.011      Adjusted to redox equilibrium
-      Specific Conductance (uS/cm, 100oC)  = 713
-                          Density (g/cm3)  =   1.01017
+                                       pe  =  11.389      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm, 100°C)  = 708
+                          Density (g/cm³)  =   1.01017
                                Volume (L)  =   1.06205
-                        Viscosity (mPa s)  =   0.30601
+                        Viscosity (mPa s)  =   0.31689
                         Activity of water  =   0.971
                  Ionic strength (mol/kgw)  =   1.147e-03
                        Mass of water (kg)  =   9.905e-01
-                 Total alkalinity (eq/kg)  =   1.220e-09
+                 Total alkalinity (eq/kg)  =   1.216e-09
                        Total CO2 (mol/kg)  =   1.888e+00
-                         Temperature (oC)  = 100.00
+                         Temperature (°C)  = 100.00
                            Pressure (atm)  = 921.15
-                  Electrical balance (eq)  =  -1.208e-09
+                  Electrical balance (eq)  =  -1.204e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  35 (136 overall)
+                               Iterations  =  44 (145 overall)
                                   Total H  = 1.099625e+02
                                   Total O  = 5.872141e+01
 
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
    H+              1.147e-03   1.102e-03    -2.940    -2.958    -0.017      0.00
    OH-             1.194e-09   1.144e-09    -8.923    -8.941    -0.018     -8.89
    H2O             5.551e+01   9.713e-01     1.744    -0.013     0.000     18.07
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00   -96.571   -96.571     0.000     40.15
+   CH4             0.000e+00   0.000e+00   -99.597   -99.597     0.000     40.15
 C(4)          1.888e+00
    CO2             1.480e+00   1.480e+00     0.170     0.170     0.000     36.81
    (CO2)2          2.033e-01   2.034e-01    -0.692    -0.692     0.000     73.62
    HCO3-           1.147e-03   1.100e-03    -2.940    -2.958    -0.018     27.86
    CO3-2           1.888e-10   1.599e-10    -9.724    -9.796    -0.072      0.29
-H(0)          3.857e-32
-   H2              1.929e-32   1.929e-32   -31.715   -31.715     0.000     28.24
-O(0)          9.696e-11
-   O2              4.848e-11   4.849e-11   -10.314   -10.314     0.000     31.59
+H(0)          6.757e-33
+   H2              3.379e-33   3.379e-33   -32.471   -32.471     0.000     28.24
+O(0)          3.160e-09
+   O2              1.580e-09   1.580e-09    -8.801    -8.801     0.000     31.59
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(373 K, 921 atm)
 
-  CH4(g)          -93.04    -96.57   -3.53  CH4
+  CH4(g)          -96.07    -99.60   -3.53  CH4
   CO2(g)            2.63      0.17   -2.46  CO2	 Pressure 900.7 atm, phi 0.474
-  H2(g)           -28.25    -31.71   -3.47  H2
+  H2(g)           -29.00    -32.47   -3.47  H2
   H2O(g)            0.22     -0.01   -0.23  H2O	 Pressure  20.4 atm, phi 0.081
-  O2(g)            -6.79    -10.31   -3.53  O2
+  O2(g)            -5.27     -8.80   -3.53  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -11390,53 +11398,53 @@ H2O(g)             1.36   2.308e+01  0.078   5.250e-01   5.306e-01   5.633e-03
 ----------------------------Description of solution----------------------------
 
                                        pH  =   2.929      Charge balance
-                                       pe  =  11.037      Adjusted to redox equilibrium
-      Specific Conductance (uS/cm, 100oC)  = 758
-                          Density (g/cm3)  =   1.01630
+                                       pe  =  11.416      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm, 100°C)  = 752
+                          Density (g/cm³)  =   1.01630
                                Volume (L)  =   1.05892
-                        Viscosity (mPa s)  =   0.30979
+                        Viscosity (mPa s)  =   0.32138
                         Activity of water  =   0.970
                  Ionic strength (mol/kgw)  =   1.228e-03
                        Mass of water (kg)  =   9.904e-01
-                 Total alkalinity (eq/kg)  =   1.221e-09
+                 Total alkalinity (eq/kg)  =   1.216e-09
                        Total CO2 (mol/kg)  =   1.967e+00
-                         Temperature (oC)  = 100.00
+                         Temperature (°C)  = 100.00
                            Pressure (atm)  = 1069.23
-                  Electrical balance (eq)  =  -1.209e-09
+                  Electrical balance (eq)  =  -1.205e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  39 (140 overall)
+                               Iterations  =  37 (138 overall)
                                   Total H  = 1.099512e+02
                                   Total O  = 5.887174e+01
 
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
    H+              1.228e-03   1.179e-03    -2.911    -2.929    -0.018      0.00
    OH-             1.282e-09   1.227e-09    -8.892    -8.911    -0.019     -9.21
    H2O             5.551e+01   9.702e-01     1.744    -0.013     0.000     17.97
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00   -96.618   -96.618     0.000     40.04
+   CH4             0.000e+00   0.000e+00   -99.644   -99.644     0.000     40.04
 C(4)          1.967e+00
    CO2             1.531e+00   1.531e+00     0.185     0.185     0.000     36.56
    (CO2)2          2.175e-01   2.175e-01    -0.663    -0.662     0.000     73.13
    HCO3-           1.228e-03   1.177e-03    -2.911    -2.929    -0.018     28.34
    CO3-2           2.122e-10   1.790e-10    -9.673    -9.747    -0.074      1.36
-H(0)          3.407e-32
-   H2              1.703e-32   1.704e-32   -31.769   -31.769     0.000     28.20
-O(0)          9.697e-11
-   O2              4.848e-11   4.850e-11   -10.314   -10.314     0.000     31.32
+H(0)          5.967e-33
+   H2              2.984e-33   2.985e-33   -32.525   -32.525     0.000     28.20
+O(0)          3.160e-09
+   O2              1.580e-09   1.581e-09    -8.801    -8.801     0.000     31.32
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(373 K, 1069 atm)
 
-  CH4(g)          -93.01    -96.62   -3.61  CH4
+  CH4(g)          -96.03    -99.64   -3.61  CH4
   CO2(g)            2.72      0.18   -2.53  CO2	 Pressure 1046.2 atm, phi 0.500
-  H2(g)           -28.24    -31.77   -3.53  H2
+  H2(g)           -29.00    -32.53   -3.53  H2
   H2O(g)            0.25     -0.01   -0.27  H2O	 Pressure  23.1 atm, phi 0.078
-  O2(g)            -6.73    -10.31   -3.59  O2
+  O2(g)            -5.21     -8.80   -3.59  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -11492,53 +11500,53 @@ H2O(g)             1.41   2.593e+01  0.076   5.306e-01   5.304e-01  -2.391e-04
 ----------------------------Description of solution----------------------------
 
                                        pH  =   2.897      Charge balance
-                                       pe  =  11.066      Adjusted to redox equilibrium
-      Specific Conductance (uS/cm, 100oC)  = 810
-                          Density (g/cm3)  =   1.02323
+                                       pe  =  11.445      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm, 100°C)  = 803
+                          Density (g/cm³)  =   1.02323
                                Volume (L)  =   1.05524
-                        Viscosity (mPa s)  =   0.31423
+                        Viscosity (mPa s)  =   0.32664
                         Activity of water  =   0.969
                  Ionic strength (mol/kgw)  =   1.323e-03
                        Mass of water (kg)  =   9.904e-01
-                 Total alkalinity (eq/kg)  =   1.221e-09
+                 Total alkalinity (eq/kg)  =   1.217e-09
                        Total CO2 (mol/kg)  =   2.049e+00
-                         Temperature (oC)  = 100.00
+                         Temperature (°C)  = 100.00
                            Pressure (atm)  = 1246.74
-                  Electrical balance (eq)  =  -1.209e-09
+                  Electrical balance (eq)  =  -1.205e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  43 (144 overall)
+                               Iterations  =  42 (143 overall)
                                   Total H  = 1.099517e+02
                                   Total O  = 5.903436e+01
 
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
    H+              1.323e-03   1.268e-03    -2.879    -2.897    -0.018      0.00
    OH-             1.409e-09   1.347e-09    -8.851    -8.871    -0.019     -9.57
    H2O             5.551e+01   9.691e-01     1.744    -0.014     0.000     17.86
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00   -96.677   -96.677     0.000     39.91
+   CH4             0.000e+00   0.000e+00   -99.703   -99.703     0.000     39.91
 C(4)          2.049e+00
    CO2             1.583e+00   1.583e+00     0.199     0.199     0.000     36.29
    (CO2)2          2.325e-01   2.326e-01    -0.634    -0.633     0.000     72.59
    HCO3-           1.323e-03   1.266e-03    -2.879    -2.898    -0.019     28.88
    CO3-2           2.428e-10   2.039e-10    -9.615    -9.691    -0.076      2.54
-H(0)          2.937e-32
-   H2              1.469e-32   1.469e-32   -31.833   -31.833     0.000     28.16
-O(0)          9.696e-11
-   O2              4.848e-11   4.850e-11   -10.314   -10.314     0.000     31.03
+H(0)          5.145e-33
+   H2              2.573e-33   2.573e-33   -32.590   -32.589     0.000     28.16
+O(0)          3.160e-09
+   O2              1.580e-09   1.581e-09    -8.801    -8.801     0.000     31.03
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(373 K, 1247 atm)
 
-  CH4(g)          -92.97    -96.68   -3.71  CH4
+  CH4(g)          -95.99    -99.70   -3.71  CH4
   CO2(g)            2.82      0.20   -2.62  CO2	 Pressure 1220.8 atm, phi 0.541
-  H2(g)           -28.23    -31.83   -3.60  H2
+  H2(g)           -28.99    -32.59   -3.60  H2
   H2O(g)            0.30     -0.01   -0.31  H2O	 Pressure  25.9 atm, phi 0.076
-  O2(g)            -6.65    -10.31   -3.66  O2
+  O2(g)            -5.14     -8.80   -3.66  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -11594,19 +11602,19 @@ H2O(g)             1.46   2.896e+01  0.077   5.304e-01   5.236e-01  -6.811e-03
 ----------------------------Description of solution----------------------------
 
                                        pH  =   2.862      Charge balance
-                                       pe  =  11.098      Adjusted to redox equilibrium
-      Specific Conductance (uS/cm, 100oC)  = 872
-                          Density (g/cm3)  =   1.03092
+                                       pe  =  11.476      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm, 100°C)  = 864
+                          Density (g/cm³)  =   1.03092
                                Volume (L)  =   1.05107
-                        Viscosity (mPa s)  =   0.31935
+                        Viscosity (mPa s)  =   0.33268
                         Activity of water  =   0.968
                  Ionic strength (mol/kgw)  =   1.435e-03
                        Mass of water (kg)  =   9.905e-01
-                 Total alkalinity (eq/kg)  =   1.221e-09
+                 Total alkalinity (eq/kg)  =   1.216e-09
                        Total CO2 (mol/kg)  =   2.133e+00
-                         Temperature (oC)  = 100.00
+                         Temperature (°C)  = 100.00
                            Pressure (atm)  = 1460.80
-                  Electrical balance (eq)  =  -1.209e-09
+                  Electrical balance (eq)  =  -1.205e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
                                Iterations  =  57 (158 overall)
                                   Total H  = 1.099653e+02
@@ -11615,32 +11623,32 @@ H2O(g)             1.46   2.896e+01  0.077   5.304e-01   5.236e-01  -6.811e-03
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
    H+              1.435e-03   1.374e-03    -2.843    -2.862    -0.019      0.00
    OH-             1.595e-09   1.523e-09    -8.797    -8.817    -0.020     -9.96
    H2O             5.551e+01   9.679e-01     1.744    -0.014     0.000     17.73
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00   -96.750   -96.749     0.000     39.77
+   CH4             0.000e+00   0.000e+00   -99.776   -99.776     0.000     39.77
 C(4)          2.133e+00
    CO2             1.635e+00   1.636e+00     0.214     0.214     0.000     36.00
    (CO2)2          2.483e-01   2.483e-01    -0.605    -0.605     0.000     71.99
    HCO3-           1.435e-03   1.372e-03    -2.843    -2.863    -0.019     29.47
    CO3-2           2.835e-10   2.370e-10    -9.547    -9.625    -0.078      3.83
-H(0)          2.459e-32
-   H2              1.230e-32   1.230e-32   -31.910   -31.910     0.000     28.11
-O(0)          9.695e-11
-   O2              4.848e-11   4.849e-11   -10.314   -10.314     0.000     30.71
+H(0)          4.307e-33
+   H2              2.154e-33   2.154e-33   -32.667   -32.667     0.000     28.11
+O(0)          3.160e-09
+   O2              1.580e-09   1.580e-09    -8.801    -8.801     0.000     30.71
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(373 K, 1461 atm)
 
-  CH4(g)          -92.92    -96.75   -3.83  CH4
+  CH4(g)          -95.95    -99.78   -3.83  CH4
   CO2(g)            2.94      0.21   -2.72  CO2	 Pressure 1431.8 atm, phi 0.606
-  H2(g)           -28.23    -31.91   -3.68  H2
+  H2(g)           -28.98    -32.67   -3.68  H2
   H2O(g)            0.35     -0.01   -0.36  H2O	 Pressure  29.0 atm, phi 0.077
-  O2(g)            -6.56    -10.31   -3.75  O2
+  O2(g)            -5.05     -8.80   -3.75  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -11716,15 +11724,15 @@ H2O(g)             0.67   4.702e+00  0.971   0.000e+00   1.395e-01   1.395e-01
 
                                        pH  =   5.813      Charge balance
                                        pe  =   4.695      Adjusted to redox equilibrium
-      Specific Conductance (uS/cm, 150oC)  = 1
-                          Density (g/cm3)  =   0.91701
+      Specific Conductance (µS/cm, 150°C)  = 1
+                          Density (g/cm³)  =   0.91701
                                Volume (L)  =   1.08776
                         Viscosity (mPa s)  =   0.18261
                         Activity of water  =   1.000
                  Ionic strength (mol/kgw)  =   1.541e-06
                        Mass of water (kg)  =   9.975e-01
                  Total alkalinity (eq/kg)  =   1.220e-09
-                         Temperature (oC)  = 150.00
+                         Temperature (°C)  = 150.00
                            Pressure (atm)  =  4.70
                   Electrical balance (eq)  =  -1.217e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.04
@@ -11735,7 +11743,7 @@ H2O(g)             0.67   4.702e+00  0.971   0.000e+00   1.395e-01   1.395e-01
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
    OH-             1.542e-06   1.539e-06    -5.812    -5.813    -0.001    -12.11
    H+              1.540e-06   1.537e-06    -5.812    -5.813    -0.001      0.00
@@ -11800,17 +11808,17 @@ H2O(g)             0.73   5.310e+00  0.870   1.395e-01   1.635e-01   2.395e-02
 ----------------------------Description of solution----------------------------
 
                                        pH  =   3.727      Charge balance
-                                       pe  =   1.882      Adjusted to redox equilibrium
-      Specific Conductance (uS/cm, 150oC)  = 157
-                          Density (g/cm3)  =   0.91912
+                                       pe  =   1.888      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm, 150°C)  = 157
+                          Density (g/cm³)  =   0.91912
                                Volume (L)  =   1.09483
-                        Viscosity (mPa s)  =   0.18330
+                        Viscosity (mPa s)  =   0.18399
                         Activity of water  =   0.997
                  Ionic strength (mol/kgw)  =   1.914e-04
                        Mass of water (kg)  =   9.971e-01
                  Total alkalinity (eq/kg)  =   1.219e-09
                        Total CO2 (mol/kg)  =   2.102e-01
-                         Temperature (oC)  = 150.00
+                         Temperature (°C)  = 150.00
                            Pressure (atm)  = 30.98
                   Electrical balance (eq)  =  -1.216e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
@@ -11821,32 +11829,32 @@ H2O(g)             0.73   5.310e+00  0.870   1.395e-01   1.635e-01   2.395e-02
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
    H+              1.914e-04   1.874e-04    -3.718    -3.727    -0.009      0.00
    OH-             1.316e-08   1.288e-08    -7.881    -7.890    -0.009    -12.11
    H2O             5.551e+01   9.965e-01     1.744    -0.002     0.000     19.61
-C(-4)         1.296e-35
-   CH4             1.296e-35   1.296e-35   -34.887   -34.887     0.000     46.77
+C(-4)         1.161e-35
+   CH4             1.161e-35   1.161e-35   -34.935   -34.935     0.000     46.77
 C(4)          2.102e-01
    CO2             1.989e-01   1.990e-01    -0.701    -0.701     0.000     44.58
    (CO2)2          5.541e-03   5.541e-03    -2.256    -2.256     0.000     89.15
    HCO3-           1.914e-04   1.873e-04    -3.718    -3.727    -0.009     17.09
    CO3-2           4.629e-11   4.250e-11   -10.335   -10.372    -0.037    -24.46
-H(0)          3.479e-15
-   H2              1.740e-15   1.740e-15   -14.760   -14.759     0.000     28.55
-O(0)          6.929e-35
-   O2              3.465e-35   3.465e-35   -34.460   -34.460     0.000     35.79
+H(0)          3.385e-15
+   H2              1.693e-15   1.693e-15   -14.771   -14.771     0.000     28.55
+O(0)          7.320e-35
+   O2              3.660e-35   3.660e-35   -34.436   -34.436     0.000     35.79
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(423 K,  31 atm)
 
-  CH4(g)          -31.98    -34.89   -2.91  CH4
+  CH4(g)          -32.02    -34.94   -2.91  CH4
   CO2(g)            1.39     -0.70   -2.09  CO2	 Pressure  25.7 atm, phi 0.952
-  H2(g)           -11.77    -14.76   -2.99  H2
+  H2(g)           -11.78    -14.77   -2.99  H2
   H2O(g)            0.66     -0.00   -0.67  H2O	 Pressure   5.3 atm, phi 0.870
-  O2(g)           -31.41    -34.46   -3.05  O2
+  O2(g)           -31.38    -34.44   -3.05  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -11895,17 +11903,17 @@ H2O(g)             0.77   5.925e+00  0.788   1.635e-01   1.905e-01   2.700e-02
 ----------------------------Description of solution----------------------------
 
                                        pH  =   3.592      Charge balance
-                                       pe  =   1.777      Adjusted to redox equilibrium
-      Specific Conductance (uS/cm, 150oC)  = 212
-                          Density (g/cm3)  =   0.92109
+                                       pe  =   1.691      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm, 150°C)  = 211
+                          Density (g/cm³)  =   0.92109
                                Volume (L)  =   1.10082
-                        Viscosity (mPa s)  =   0.18394
+                        Viscosity (mPa s)  =   0.18503
                         Activity of water  =   0.994
                  Ionic strength (mol/kgw)  =   2.622e-04
                        Mass of water (kg)  =   9.966e-01
                  Total alkalinity (eq/kg)  =   1.219e-09
                        Total CO2 (mol/kg)  =   3.962e-01
-                         Temperature (oC)  = 150.00
+                         Temperature (°C)  = 150.00
                            Pressure (atm)  = 55.85
                   Electrical balance (eq)  =  -1.215e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
@@ -11916,32 +11924,32 @@ H2O(g)             0.77   5.925e+00  0.788   1.635e-01   1.905e-01   2.700e-02
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
    H+              2.622e-04   2.559e-04    -3.581    -3.592    -0.011      0.00
    OH-             9.869e-09   9.625e-09    -8.006    -8.017    -0.011    -12.16
    H2O             5.551e+01   9.936e-01     1.744    -0.003     0.000     19.58
-C(-4)         1.889e-33
-   CH4             1.889e-33   1.889e-33   -32.724   -32.724     0.000     46.64
+C(-4)         9.231e-33
+   CH4             9.231e-33   9.231e-33   -32.035   -32.035     0.000     46.64
 C(4)          3.962e-01
    CO2             3.597e-01   3.598e-01    -0.444    -0.444     0.000     44.40
    (CO2)2          1.812e-02   1.812e-02    -1.742    -1.742     0.000     88.80
    HCO3-           2.621e-04   2.557e-04    -3.581    -3.592    -0.011     17.38
    CO3-2           4.832e-11   4.375e-11   -10.316   -10.359    -0.043    -23.81
-H(0)          1.028e-14
-   H2              5.138e-15   5.138e-15   -14.289   -14.289     0.000     28.53
-O(0)          7.600e-36
-   O2              3.800e-36   3.800e-36   -35.420   -35.420     0.000     35.67
+H(0)          1.528e-14
+   H2              7.639e-15   7.640e-15   -14.117   -14.117     0.000     28.53
+O(0)          3.438e-36
+   O2              1.719e-36   1.719e-36   -35.765   -35.765     0.000     35.67
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(423 K,  56 atm)
 
-  CH4(g)          -29.80    -32.72   -2.93  CH4
+  CH4(g)          -29.11    -32.03   -2.93  CH4
   CO2(g)            1.66     -0.44   -2.10  CO2	 Pressure  49.9 atm, phi 0.913
-  H2(g)           -11.29    -14.29   -3.00  H2
+  H2(g)           -11.12    -14.12   -3.00  H2
   H2O(g)            0.67     -0.00   -0.67  H2O	 Pressure   5.9 atm, phi 0.788
-  O2(g)           -32.36    -35.42   -3.06  O2
+  O2(g)           -32.70    -35.76   -3.06  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -11990,17 +11998,17 @@ H2O(g)             0.82   6.593e+00  0.716   1.905e-01   2.207e-01   3.020e-02
 ----------------------------Description of solution----------------------------
 
                                        pH  =   3.518      Charge balance
-                                       pe  =   1.683      Adjusted to redox equilibrium
-      Specific Conductance (uS/cm, 150oC)  = 248
-                          Density (g/cm3)  =   0.92293
+                                       pe  =   1.836      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm, 150°C)  = 248
+                          Density (g/cm³)  =   0.92293
                                Volume (L)  =   1.10577
-                        Viscosity (mPa s)  =   0.18455
+                        Viscosity (mPa s)  =   0.18596
                         Activity of water  =   0.991
                  Ionic strength (mol/kgw)  =   3.114e-04
                        Mass of water (kg)  =   9.960e-01
                  Total alkalinity (eq/kg)  =   1.219e-09
                        Total CO2 (mol/kg)  =   5.595e-01
-                         Temperature (oC)  = 150.00
+                         Temperature (°C)  = 150.00
                            Pressure (atm)  = 79.56
                   Electrical balance (eq)  =  -1.214e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
@@ -12011,32 +12019,32 @@ H2O(g)             0.82   6.593e+00  0.716   1.905e-01   2.207e-01   3.020e-02
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
    H+              3.114e-04   3.033e-04    -3.507    -3.518    -0.011      0.00
    OH-             8.504e-09   8.275e-09    -8.070    -8.082    -0.012    -12.20
    H2O             5.551e+01   9.911e-01     1.744    -0.004     0.000     19.56
-C(-4)         5.592e-32
-   CH4             5.592e-32   5.592e-32   -31.252   -31.252     0.000     46.52
+C(-4)         3.349e-33
+   CH4             3.349e-33   3.349e-33   -32.475   -32.475     0.000     46.52
 C(4)          5.595e-01
    CO2             4.915e-01   4.915e-01    -0.308    -0.308     0.000     44.24
    (CO2)2          3.382e-02   3.382e-02    -1.471    -1.471     0.000     88.47
    HCO3-           3.114e-04   3.032e-04    -3.507    -3.518    -0.012     17.65
    CO3-2           5.008e-11   4.496e-11   -10.300   -10.347    -0.047    -23.21
-H(0)          2.187e-14
-   H2              1.093e-14   1.094e-14   -13.961   -13.961     0.000     28.52
-O(0)          1.610e-36
-   O2              8.049e-37   8.050e-37   -36.094   -36.094     0.000     35.57
+H(0)          1.082e-14
+   H2              5.409e-15   5.410e-15   -14.267   -14.267     0.000     28.52
+O(0)          6.578e-36
+   O2              3.289e-36   3.289e-36   -35.483   -35.483     0.000     35.57
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(423 K,  80 atm)
 
-  CH4(g)          -28.31    -31.25   -2.94  CH4
+  CH4(g)          -29.53    -32.48   -2.94  CH4
   CO2(g)            1.81     -0.31   -2.12  CO2	 Pressure  73.0 atm, phi 0.880
-  H2(g)           -10.95    -13.96   -3.01  H2
+  H2(g)           -11.26    -14.27   -3.01  H2
   H2O(g)            0.67     -0.00   -0.68  H2O	 Pressure   6.6 atm, phi 0.716
-  O2(g)           -33.02    -36.09   -3.07  O2
+  O2(g)           -32.41    -35.48   -3.07  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -12085,53 +12093,53 @@ H2O(g)             0.86   7.320e+00  0.652   2.207e-01   2.542e-01   3.349e-02
 ----------------------------Description of solution----------------------------
 
                                        pH  =   3.469      Charge balance
-                                       pe  =   1.893      Adjusted to redox equilibrium
-      Specific Conductance (uS/cm, 150oC)  = 275
-                          Density (g/cm3)  =   0.92467
+                                       pe  =   6.992      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm, 150°C)  = 275
+                          Density (g/cm³)  =   0.92467
                                Volume (L)  =   1.10980
-                        Viscosity (mPa s)  =   0.18513
+                        Viscosity (mPa s)  =   0.18681
                         Activity of water  =   0.989
                  Ionic strength (mol/kgw)  =   3.496e-04
                        Mass of water (kg)  =   9.954e-01
                  Total alkalinity (eq/kg)  =   1.219e-09
                        Total CO2 (mol/kg)  =   7.026e-01
-                         Temperature (oC)  = 150.00
+                         Temperature (°C)  = 150.00
                            Pressure (atm)  = 102.37
                   Electrical balance (eq)  =  -1.213e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  31
+                               Iterations  =  34
                                   Total H  = 1.105041e+02
                                   Total O  = 5.665087e+01
 
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
    H+              3.496e-04   3.400e-04    -3.456    -3.469    -0.012      0.00
    OH-             7.742e-09   7.522e-09    -8.111    -8.124    -0.012    -12.24
    H2O             5.551e+01   9.889e-01     1.744    -0.005     0.000     19.53
-C(-4)         3.488e-33
-   CH4             3.488e-33   3.488e-33   -32.457   -32.457     0.000     46.41
+C(-4)         0.000e+00
+   CH4             0.000e+00   0.000e+00   -73.252   -73.252     0.000     46.41
 C(4)          7.026e-01
    CO2             6.011e-01   6.012e-01    -0.221    -0.221     0.000     44.08
    (CO2)2          5.059e-02   5.059e-02    -1.296    -1.296     0.000     88.16
    HCO3-           3.496e-04   3.398e-04    -3.456    -3.469    -0.012     17.90
    CO3-2           5.169e-11   4.614e-11   -10.287   -10.336    -0.049    -22.66
-H(0)          1.026e-14
-   H2              5.129e-15   5.129e-15   -14.290   -14.290     0.000     28.51
-O(0)          7.034e-36
-   O2              3.517e-36   3.518e-36   -35.454   -35.454     0.000     35.47
+H(0)          6.493e-25
+   H2              3.247e-25   3.247e-25   -24.489   -24.489     0.000     28.51
+O(0)          1.756e-15
+   O2              8.778e-16   8.778e-16   -15.057   -15.057     0.000     35.47
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(423 K, 102 atm)
 
-  CH4(g)          -29.50    -32.46   -2.95  CH4
+  CH4(g)          -70.30    -73.25   -2.95  CH4
   CO2(g)            1.91     -0.22   -2.13  CO2	 Pressure  95.0 atm, phi 0.850
-  H2(g)           -11.27    -14.29   -3.02  H2
+  H2(g)           -21.47    -24.49   -3.02  H2
   H2O(g)            0.68     -0.00   -0.68  H2O	 Pressure   7.3 atm, phi 0.652
-  O2(g)           -32.37    -35.45   -3.08  O2
+  O2(g)           -11.97    -15.06   -3.08  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -12180,17 +12188,17 @@ H2O(g)             0.91   8.113e+00  0.594   2.542e-01   2.910e-01   3.678e-02
 ----------------------------Description of solution----------------------------
 
                                        pH  =   3.432      Charge balance
-                                       pe  =   2.140      Adjusted to redox equilibrium
-      Specific Conductance (uS/cm, 150oC)  = 297
-                          Density (g/cm3)  =   0.92633
+                                       pe  =   7.038      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm, 150°C)  = 296
+                          Density (g/cm³)  =   0.92633
                                Volume (L)  =   1.11305
-                        Viscosity (mPa s)  =   0.18569
+                        Viscosity (mPa s)  =   0.18760
                         Activity of water  =   0.987
                  Ionic strength (mol/kgw)  =   3.809e-04
                        Mass of water (kg)  =   9.948e-01
                  Total alkalinity (eq/kg)  =   1.219e-09
                        Total CO2 (mol/kg)  =   8.289e-01
-                         Temperature (oC)  = 150.00
+                         Temperature (°C)  = 150.00
                            Pressure (atm)  = 124.54
                   Electrical balance (eq)  =  -1.212e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
@@ -12201,32 +12209,32 @@ H2O(g)             0.91   8.113e+00  0.594   2.542e-01   2.910e-01   3.678e-02
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
    H+              3.809e-04   3.700e-04    -3.419    -3.432    -0.013      0.00
    OH-             7.255e-09   7.041e-09    -8.139    -8.152    -0.013    -12.28
    H2O             5.551e+01   9.870e-01     1.744    -0.006     0.000     19.50
-C(-4)         8.103e-35
-   CH4             8.103e-35   8.104e-35   -34.091   -34.091     0.000     46.30
+C(-4)         0.000e+00
+   CH4             0.000e+00   0.000e+00   -73.270   -73.270     0.000     46.30
 C(4)          8.289e-01
    CO2             6.938e-01   6.938e-01    -0.159    -0.159     0.000     43.93
    (CO2)2          6.738e-02   6.739e-02    -1.171    -1.171     0.000     87.87
    HCO3-           3.808e-04   3.698e-04    -3.419    -3.432    -0.013     18.14
    CO3-2           5.323e-11   4.730e-11   -10.274   -10.325    -0.051    -22.13
-H(0)          3.816e-15
-   H2              1.908e-15   1.908e-15   -14.719   -14.719     0.000     28.50
-O(0)          4.896e-35
-   O2              2.448e-35   2.448e-35   -34.611   -34.611     0.000     35.37
+H(0)          6.122e-25
+   H2              3.061e-25   3.061e-25   -24.514   -24.514     0.000     28.50
+O(0)          1.902e-15
+   O2              9.509e-16   9.510e-16   -15.022   -15.022     0.000     35.37
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(423 K, 125 atm)
 
-  CH4(g)          -31.13    -34.09   -2.97  CH4
+  CH4(g)          -70.30    -73.27   -2.97  CH4
   CO2(g)            1.98     -0.16   -2.14  CO2	 Pressure 116.4 atm, phi 0.823
-  H2(g)           -11.70    -14.72   -3.02  H2
+  H2(g)           -21.49    -24.51   -3.02  H2
   H2O(g)            0.68     -0.01   -0.69  H2O	 Pressure   8.1 atm, phi 0.594
-  O2(g)           -31.52    -34.61   -3.09  O2
+  O2(g)           -11.93    -15.02   -3.09  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -12275,53 +12283,53 @@ H2O(g)             0.95   8.979e+00  0.543   2.910e-01   3.310e-01   4.000e-02
 ----------------------------Description of solution----------------------------
 
                                        pH  =   3.403      Charge balance
-                                       pe  =   7.177      Adjusted to redox equilibrium
-      Specific Conductance (uS/cm, 150oC)  = 315
-                          Density (g/cm3)  =   0.92793
+                                       pe  =   7.221      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm, 150°C)  = 314
+                          Density (g/cm³)  =   0.92793
                                Volume (L)  =   1.11563
-                        Viscosity (mPa s)  =   0.18624
+                        Viscosity (mPa s)  =   0.18836
                         Activity of water  =   0.985
                  Ionic strength (mol/kgw)  =   4.076e-04
                        Mass of water (kg)  =   9.940e-01
-                 Total alkalinity (eq/kg)  =   1.221e-09
+                 Total alkalinity (eq/kg)  =   1.218e-09
                        Total CO2 (mol/kg)  =   9.415e-01
-                         Temperature (oC)  = 150.00
+                         Temperature (°C)  = 150.00
                            Pressure (atm)  = 146.37
-                  Electrical balance (eq)  =  -1.213e-09
+                  Electrical balance (eq)  =  -1.211e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  28
+                               Iterations  =  31
                                   Total H  = 1.103505e+02
                                   Total O  = 5.704694e+01
 
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
    H+              4.076e-04   3.957e-04    -3.390    -3.403    -0.013      0.00
    OH-             6.917e-09   6.707e-09    -8.160    -8.173    -0.013    -12.33
    H2O             5.551e+01   9.854e-01     1.744    -0.006     0.000     19.48
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00   -74.110   -74.110     0.000     46.20
+   CH4             0.000e+00   0.000e+00   -74.466   -74.466     0.000     46.20
 C(4)          9.415e-01
    CO2             7.735e-01   7.736e-01    -0.112    -0.111     0.000     43.79
    (CO2)2          8.376e-02   8.377e-02    -1.077    -1.077     0.000     87.58
    HCO3-           4.076e-04   3.954e-04    -3.390    -3.403    -0.013     18.38
    CO3-2           5.474e-11   4.846e-11   -10.262   -10.315    -0.053    -21.62
-H(0)          3.630e-25
-   H2              1.815e-25   1.815e-25   -24.741   -24.741     0.000     28.49
-O(0)          5.215e-15
-   O2              2.608e-15   2.608e-15   -14.584   -14.584     0.000     35.28
+H(0)          2.957e-25
+   H2              1.478e-25   1.478e-25   -24.830   -24.830     0.000     28.49
+O(0)          7.861e-15
+   O2              3.931e-15   3.931e-15   -14.406   -14.405     0.000     35.28
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(423 K, 146 atm)
 
-  CH4(g)          -71.13    -74.11   -2.98  CH4
+  CH4(g)          -71.49    -74.47   -2.98  CH4
   CO2(g)            2.04     -0.11   -2.15  CO2	 Pressure 137.4 atm, phi 0.799
-  H2(g)           -21.71    -24.74   -3.03  H2
+  H2(g)           -21.80    -24.83   -3.03  H2
   H2O(g)            0.69     -0.01   -0.69  H2O	 Pressure   9.0 atm, phi 0.543
-  O2(g)           -11.48    -14.58   -3.10  O2
+  O2(g)           -11.30    -14.41   -3.10  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -12370,19 +12378,19 @@ H2O(g)             1.00   9.926e+00  0.496   3.310e-01   3.740e-01   4.308e-02
 ----------------------------Description of solution----------------------------
 
                                        pH  =   3.378      Charge balance
-                                       pe  =   7.286      Adjusted to redox equilibrium
-      Specific Conductance (uS/cm, 150oC)  = 330
-                          Density (g/cm3)  =   0.92950
+                                       pe  =   7.289      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm, 150°C)  = 329
+                          Density (g/cm³)  =   0.92950
                                Volume (L)  =   1.11766
-                        Viscosity (mPa s)  =   0.18678
+                        Viscosity (mPa s)  =   0.18910
                         Activity of water  =   0.984
                  Ionic strength (mol/kgw)  =   4.313e-04
                        Mass of water (kg)  =   9.933e-01
-                 Total alkalinity (eq/kg)  =   1.219e-09
+                 Total alkalinity (eq/kg)  =   1.217e-09
                        Total CO2 (mol/kg)  =   1.043e+00
-                         Temperature (oC)  = 150.00
+                         Temperature (°C)  = 150.00
                            Pressure (atm)  = 168.19
-                  Electrical balance (eq)  =  -1.211e-09
+                  Electrical balance (eq)  =  -1.208e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
                                Iterations  =  31
                                   Total H  = 1.102643e+02
@@ -12391,32 +12399,32 @@ H2O(g)             1.00   9.926e+00  0.496   3.310e-01   3.740e-01   4.308e-02
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
    H+              4.313e-04   4.184e-04    -3.365    -3.378    -0.013      0.00
    OH-             6.670e-09   6.462e-09    -8.176    -8.190    -0.014    -12.37
    H2O             5.551e+01   9.840e-01     1.744    -0.007     0.000     19.45
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00   -74.766   -74.766     0.000     46.09
+   CH4             0.000e+00   0.000e+00   -74.791   -74.791     0.000     46.09
 C(4)          1.043e+00
    CO2             8.436e-01   8.436e-01    -0.074    -0.074     0.000     43.65
    (CO2)2          9.962e-02   9.963e-02    -1.002    -1.002     0.000     87.31
    HCO3-           4.313e-04   4.180e-04    -3.365    -3.379    -0.014     18.60
    CO3-2           5.623e-11   4.962e-11   -10.250   -10.304    -0.054    -21.12
-H(0)          2.405e-25
-   H2              1.202e-25   1.202e-25   -24.920   -24.920     0.000     28.48
-O(0)          1.146e-14
-   O2              5.731e-15   5.731e-15   -14.242   -14.242     0.000     35.18
+H(0)          2.370e-25
+   H2              1.185e-25   1.185e-25   -24.926   -24.926     0.000     28.48
+O(0)          1.180e-14
+   O2              5.899e-15   5.900e-15   -14.229   -14.229     0.000     35.18
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(423 K, 168 atm)
 
-  CH4(g)          -71.78    -74.77   -2.99  CH4
+  CH4(g)          -71.80    -74.79   -2.99  CH4
   CO2(g)            2.09     -0.07   -2.16  CO2	 Pressure 158.3 atm, phi 0.777
-  H2(g)           -21.88    -24.92   -3.04  H2
+  H2(g)           -21.89    -24.93   -3.04  H2
   H2O(g)            0.69     -0.01   -0.70  H2O	 Pressure   9.9 atm, phi 0.496
-  O2(g)           -11.13    -14.24   -3.11  O2
+  O2(g)           -11.12    -14.23   -3.11  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -12465,19 +12473,19 @@ H2O(g)             1.04   1.096e+01  0.454   3.740e-01   4.200e-01   4.597e-02
 ----------------------------Description of solution----------------------------
 
                                        pH  =   3.357      Charge balance
-                                       pe  =   7.380      Adjusted to redox equilibrium
-      Specific Conductance (uS/cm, 150oC)  = 344
-                          Density (g/cm3)  =   0.93106
+                                       pe  =   7.298      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm, 150°C)  = 343
+                          Density (g/cm³)  =   0.93106
                                Volume (L)  =   1.11925
-                        Viscosity (mPa s)  =   0.18733
+                        Viscosity (mPa s)  =   0.18984
                         Activity of water  =   0.983
                  Ionic strength (mol/kgw)  =   4.530e-04
                        Mass of water (kg)  =   9.924e-01
-                 Total alkalinity (eq/kg)  =   1.218e-09
+                 Total alkalinity (eq/kg)  =   1.215e-09
                        Total CO2 (mol/kg)  =   1.137e+00
-                         Temperature (oC)  = 150.00
+                         Temperature (°C)  = 150.00
                            Pressure (atm)  = 190.35
-                  Electrical balance (eq)  =  -1.209e-09
+                  Electrical balance (eq)  =  -1.206e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
                                Iterations  =  32
                                   Total H  = 1.101724e+02
@@ -12486,32 +12494,32 @@ H2O(g)             1.04   1.096e+01  0.454   3.740e-01   4.200e-01   4.597e-02
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
    H+              4.530e-04   4.391e-04    -3.344    -3.357    -0.014      0.00
    OH-             6.481e-09   6.275e-09    -8.188    -8.202    -0.014    -12.41
    H2O             5.551e+01   9.826e-01     1.744    -0.008     0.000     19.43
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00   -75.329   -75.329     0.000     45.99
+   CH4             0.000e+00   0.000e+00   -74.675   -74.675     0.000     45.99
 C(4)          1.137e+00
    CO2             9.064e-01   9.064e-01    -0.043    -0.043     0.000     43.51
    (CO2)2          1.150e-01   1.150e-01    -0.939    -0.939     0.000     87.03
    HCO3-           4.530e-04   4.387e-04    -3.344    -3.358    -0.014     18.83
    CO3-2           5.774e-11   5.082e-11   -10.239   -10.294    -0.055    -20.63
-H(0)          1.687e-25
-   H2              8.436e-26   8.437e-26   -25.074   -25.074     0.000     28.47
-O(0)          2.245e-14
-   O2              1.122e-14   1.123e-14   -13.950   -13.950     0.000     35.09
+H(0)          2.459e-25
+   H2              1.230e-25   1.230e-25   -24.910   -24.910     0.000     28.47
+O(0)          1.057e-14
+   O2              5.283e-15   5.284e-15   -14.277   -14.277     0.000     35.09
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(423 K, 190 atm)
 
-  CH4(g)          -72.33    -75.33   -3.00  CH4
+  CH4(g)          -71.67    -74.67   -3.00  CH4
   CO2(g)            2.13     -0.04   -2.18  CO2	 Pressure 179.4 atm, phi 0.757
-  H2(g)           -22.03    -25.07   -3.05  H2
+  H2(g)           -21.86    -24.91   -3.05  H2
   H2O(g)            0.70     -0.01   -0.70  H2O	 Pressure  11.0 atm, phi 0.454
-  O2(g)           -10.83    -13.95   -3.12  O2
+  O2(g)           -11.15    -14.28   -3.12  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -12560,19 +12568,19 @@ H2O(g)             1.08   1.211e+01  0.416   4.200e-01   4.686e-01   4.860e-02
 ----------------------------Description of solution----------------------------
 
                                        pH  =   3.339      Charge balance
-                                       pe  =   7.276      Adjusted to redox equilibrium
-      Specific Conductance (uS/cm, 150oC)  = 357
-                          Density (g/cm3)  =   0.93265
+                                       pe  =   7.321      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm, 150°C)  = 356
+                          Density (g/cm³)  =   0.93265
                                Volume (L)  =   1.12046
-                        Viscosity (mPa s)  =   0.18790
+                        Viscosity (mPa s)  =   0.19058
                         Activity of water  =   0.981
                  Ionic strength (mol/kgw)  =   4.734e-04
                        Mass of water (kg)  =   9.915e-01
-                 Total alkalinity (eq/kg)  =   1.218e-09
+                 Total alkalinity (eq/kg)  =   1.216e-09
                        Total CO2 (mol/kg)  =   1.225e+00
-                         Temperature (oC)  = 150.00
+                         Temperature (°C)  = 150.00
                            Pressure (atm)  = 213.25
-                  Electrical balance (eq)  =  -1.208e-09
+                  Electrical balance (eq)  =  -1.205e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
                                Iterations  =  36
                                   Total H  = 1.100752e+02
@@ -12581,32 +12589,32 @@ H2O(g)             1.08   1.211e+01  0.416   4.200e-01   4.686e-01   4.860e-02
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
    H+              4.734e-04   4.586e-04    -3.325    -3.339    -0.014      0.00
    OH-             6.334e-09   6.128e-09    -8.198    -8.213    -0.014    -12.45
    H2O             5.551e+01   9.814e-01     1.744    -0.008     0.000     19.40
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00   -74.325   -74.325     0.000     45.89
+   CH4             0.000e+00   0.000e+00   -74.686   -74.686     0.000     45.89
 C(4)          1.225e+00
    CO2             9.639e-01   9.640e-01    -0.016    -0.016     0.000     43.37
    (CO2)2          1.301e-01   1.301e-01    -0.886    -0.886     0.000     86.75
    HCO3-           4.734e-04   4.582e-04    -3.325    -3.339    -0.014     19.06
    CO3-2           5.931e-11   5.207e-11   -10.227   -10.283    -0.056    -20.12
-H(0)          2.925e-25
-   H2              1.462e-25   1.463e-25   -24.835   -24.835     0.000     28.46
-O(0)          7.198e-15
-   O2              3.599e-15   3.599e-15   -14.444   -14.444     0.000     35.00
+H(0)          2.376e-25
+   H2              1.188e-25   1.188e-25   -24.925   -24.925     0.000     28.46
+O(0)          1.091e-14
+   O2              5.454e-15   5.454e-15   -14.263   -14.263     0.000     35.00
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(423 K, 213 atm)
 
-  CH4(g)          -71.31    -74.33   -3.02  CH4
+  CH4(g)          -71.67    -74.69   -3.02  CH4
   CO2(g)            2.17     -0.02   -2.19  CO2	 Pressure 201.1 atm, phi 0.738
-  H2(g)           -21.78    -24.83   -3.05  H2
+  H2(g)           -21.87    -24.93   -3.05  H2
   H2O(g)            0.70     -0.01   -0.71  H2O	 Pressure  12.1 atm, phi 0.416
-  O2(g)           -11.31    -14.44   -3.13  O2
+  O2(g)           -11.13    -14.26   -3.13  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -12655,19 +12663,19 @@ H2O(g)             1.13   1.337e+01  0.381   4.686e-01   5.195e-01   5.091e-02
 ----------------------------Description of solution----------------------------
 
                                        pH  =   3.321      Charge balance
-                                       pe  =   7.321      Adjusted to redox equilibrium
-      Specific Conductance (uS/cm, 150oC)  = 369
-                          Density (g/cm3)  =   0.93428
+                                       pe  =   7.422      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm, 150°C)  = 368
+                          Density (g/cm³)  =   0.93428
                                Volume (L)  =   1.12137
-                        Viscosity (mPa s)  =   0.18849
+                        Viscosity (mPa s)  =   0.19135
                         Activity of water  =   0.980
                  Ionic strength (mol/kgw)  =   4.931e-04
                        Mass of water (kg)  =   9.906e-01
-                 Total alkalinity (eq/kg)  =   1.219e-09
+                 Total alkalinity (eq/kg)  =   1.216e-09
                        Total CO2 (mol/kg)  =   1.308e+00
-                         Temperature (oC)  = 150.00
+                         Temperature (°C)  = 150.00
                            Pressure (atm)  = 237.29
-                  Electrical balance (eq)  =  -1.208e-09
+                  Electrical balance (eq)  =  -1.205e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
                                Iterations  =  39
                                   Total H  = 1.099734e+02
@@ -12676,32 +12684,32 @@ H2O(g)             1.13   1.337e+01  0.381   4.686e-01   5.195e-01   5.091e-02
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
    H+              4.931e-04   4.775e-04    -3.307    -3.321    -0.014      0.00
    OH-             6.217e-09   6.011e-09    -8.206    -8.221    -0.015    -12.50
    H2O             5.551e+01   9.802e-01     1.744    -0.009     0.000     19.38
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00   -74.536   -74.536     0.000     45.78
+   CH4             0.000e+00   0.000e+00   -75.344   -75.344     0.000     45.78
 C(4)          1.308e+00
    CO2             1.018e+00   1.018e+00     0.008     0.008     0.000     43.23
    (CO2)2          1.450e-01   1.450e-01    -0.839    -0.839     0.000     86.46
    HCO3-           4.931e-04   4.771e-04    -3.307    -3.321    -0.014     19.30
    CO3-2           6.096e-11   5.340e-11   -10.215   -10.272    -0.057    -19.61
-H(0)          2.522e-25
-   H2              1.261e-25   1.261e-25   -24.899   -24.899     0.000     28.45
-O(0)          9.315e-15
-   O2              4.658e-15   4.658e-15   -14.332   -14.332     0.000     34.90
+H(0)          1.584e-25
+   H2              7.922e-26   7.923e-26   -25.101   -25.101     0.000     28.45
+O(0)          2.359e-14
+   O2              1.180e-14   1.180e-14   -13.928   -13.928     0.000     34.90
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(423 K, 237 atm)
 
-  CH4(g)          -71.51    -74.54   -3.03  CH4
+  CH4(g)          -72.31    -75.34   -3.03  CH4
   CO2(g)            2.21      0.01   -2.20  CO2	 Pressure 223.9 atm, phi 0.721
-  H2(g)           -21.84    -24.90   -3.06  H2
+  H2(g)           -22.04    -25.10   -3.06  H2
   H2O(g)            0.71     -0.01   -0.72  H2O	 Pressure  13.4 atm, phi 0.381
-  O2(g)           -11.19    -14.33   -3.14  O2
+  O2(g)           -10.79    -13.93   -3.14  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -12750,19 +12758,19 @@ H2O(g)             1.17   1.476e+01  0.350   5.195e-01   5.723e-01   5.282e-02
 ----------------------------Description of solution----------------------------
 
                                        pH  =   3.304      Charge balance
-                                       pe  =   7.382      Adjusted to redox equilibrium
-      Specific Conductance (uS/cm, 150oC)  = 382
-                          Density (g/cm3)  =   0.93600
+                                       pe  =   7.469      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm, 150°C)  = 380
+                          Density (g/cm³)  =   0.93600
                                Volume (L)  =   1.12201
-                        Viscosity (mPa s)  =   0.18912
+                        Viscosity (mPa s)  =   0.19216
                         Activity of water  =   0.979
                  Ionic strength (mol/kgw)  =   5.127e-04
                        Mass of water (kg)  =   9.897e-01
-                 Total alkalinity (eq/kg)  =   1.220e-09
+                 Total alkalinity (eq/kg)  =   1.217e-09
                        Total CO2 (mol/kg)  =   1.389e+00
-                         Temperature (oC)  = 150.00
+                         Temperature (°C)  = 150.00
                            Pressure (atm)  = 262.95
-                  Electrical balance (eq)  =  -1.207e-09
+                  Electrical balance (eq)  =  -1.205e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
                                Iterations  =  43
                                   Total H  = 1.098677e+02
@@ -12771,32 +12779,32 @@ H2O(g)             1.17   1.476e+01  0.350   5.195e-01   5.723e-01   5.282e-02
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
    H+              5.127e-04   4.962e-04    -3.290    -3.304    -0.014      0.00
    OH-             6.123e-09   5.917e-09    -8.213    -8.228    -0.015    -12.55
    H2O             5.551e+01   9.791e-01     1.744    -0.009     0.000     19.35
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00   -74.885   -74.885     0.000     45.67
+   CH4             0.000e+00   0.000e+00   -75.579   -75.579     0.000     45.67
 C(4)          1.389e+00
    CO2             1.069e+00   1.069e+00     0.029     0.029     0.000     43.08
    (CO2)2          1.599e-01   1.599e-01    -0.796    -0.796     0.000     86.15
    HCO3-           5.127e-04   4.957e-04    -3.290    -3.305    -0.015     19.54
    CO3-2           6.273e-11   5.484e-11   -10.202   -10.261    -0.058    -19.07
-H(0)          2.010e-25
-   H2              1.005e-25   1.005e-25   -24.998   -24.998     0.000     28.44
-O(0)          1.408e-14
-   O2              7.038e-15   7.038e-15   -14.153   -14.153     0.000     34.80
+H(0)          1.348e-25
+   H2              6.741e-26   6.741e-26   -25.171   -25.171     0.000     28.44
+O(0)          3.128e-14
+   O2              1.564e-14   1.564e-14   -13.806   -13.806     0.000     34.80
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(423 K, 263 atm)
 
-  CH4(g)          -71.84    -74.89   -3.04  CH4
+  CH4(g)          -72.53    -75.58   -3.04  CH4
   CO2(g)            2.24      0.03   -2.21  CO2	 Pressure 248.2 atm, phi 0.704
-  H2(g)           -21.93    -25.00   -3.07  H2
+  H2(g)           -22.10    -25.17   -3.07  H2
   H2O(g)            0.71     -0.01   -0.72  H2O	 Pressure  14.8 atm, phi 0.350
-  O2(g)           -11.00    -14.15   -3.15  O2
+  O2(g)           -10.65    -13.81   -3.15  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -12845,19 +12853,19 @@ H2O(g)             1.21   1.630e+01  0.321   5.723e-01   6.266e-01   5.427e-02
 ----------------------------Description of solution----------------------------
 
                                        pH  =   3.288      Charge balance
-                                       pe  =   7.447      Adjusted to redox equilibrium
-      Specific Conductance (uS/cm, 150oC)  = 394
-                          Density (g/cm3)  =   0.93782
+                                       pe  =   7.460      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm, 150°C)  = 392
+                          Density (g/cm³)  =   0.93782
                                Volume (L)  =   1.12243
-                        Viscosity (mPa s)  =   0.18980
+                        Viscosity (mPa s)  =   0.19301
                         Activity of water  =   0.978
                  Ionic strength (mol/kgw)  =   5.324e-04
                        Mass of water (kg)  =   9.887e-01
-                 Total alkalinity (eq/kg)  =   1.221e-09
+                 Total alkalinity (eq/kg)  =   1.218e-09
                        Total CO2 (mol/kg)  =   1.469e+00
-                         Temperature (oC)  = 150.00
+                         Temperature (°C)  = 150.00
                            Pressure (atm)  = 290.70
-                  Electrical balance (eq)  =  -1.207e-09
+                  Electrical balance (eq)  =  -1.204e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
                                Iterations  =  46
                                   Total H  = 1.097592e+02
@@ -12866,32 +12874,32 @@ H2O(g)             1.21   1.630e+01  0.321   5.723e-01   6.266e-01   5.427e-02
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
    H+              5.324e-04   5.150e-04    -3.274    -3.288    -0.014      0.00
    OH-             6.048e-09   5.842e-09    -8.218    -8.233    -0.015    -12.60
    H2O             5.551e+01   9.780e-01     1.744    -0.010     0.000     19.32
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00   -75.264   -75.264     0.000     45.55
+   CH4             0.000e+00   0.000e+00   -75.370   -75.370     0.000     45.55
 C(4)          1.469e+00
    CO2             1.118e+00   1.118e+00     0.049     0.049     0.000     42.92
    (CO2)2          1.751e-01   1.751e-01    -0.757    -0.757     0.000     85.83
    HCO3-           5.324e-04   5.146e-04    -3.274    -3.289    -0.015     19.80
    CO3-2           6.467e-11   5.641e-11   -10.189   -10.249    -0.059    -18.50
-H(0)          1.574e-25
-   H2              7.869e-26   7.870e-26   -25.104   -25.104     0.000     28.43
-O(0)          2.197e-14
-   O2              1.098e-14   1.098e-14   -13.959   -13.959     0.000     34.70
+H(0)          1.481e-25
+   H2              7.404e-26   7.405e-26   -25.131   -25.130     0.000     28.43
+O(0)          2.481e-14
+   O2              1.241e-14   1.241e-14   -13.906   -13.906     0.000     34.70
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(423 K, 291 atm)
 
-  CH4(g)          -72.20    -75.26   -3.06  CH4
+  CH4(g)          -72.31    -75.37   -3.06  CH4
   CO2(g)            2.28      0.05   -2.23  CO2	 Pressure 274.4 atm, phi 0.689
-  H2(g)           -22.02    -25.10   -3.08  H2
+  H2(g)           -22.05    -25.13   -3.08  H2
   H2O(g)            0.72     -0.01   -0.73  H2O	 Pressure  16.3 atm, phi 0.321
-  O2(g)           -10.79    -13.96   -3.17  O2
+  O2(g)           -10.74    -13.91   -3.17  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -12940,19 +12948,19 @@ H2O(g)             1.26   1.802e+01  0.295   6.266e-01   6.818e-01   5.518e-02
 ----------------------------Description of solution----------------------------
 
                                        pH  =   3.272      Charge balance
-                                       pe  =   7.462      Adjusted to redox equilibrium
-      Specific Conductance (uS/cm, 150oC)  = 406
-                          Density (g/cm3)  =   0.93978
+                                       pe  =   7.400      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm, 150°C)  = 405
+                          Density (g/cm³)  =   0.93978
                                Volume (L)  =   1.12265
-                        Viscosity (mPa s)  =   0.19054
+                        Viscosity (mPa s)  =   0.19394
                         Activity of water  =   0.977
                  Ionic strength (mol/kgw)  =   5.529e-04
                        Mass of water (kg)  =   9.877e-01
-                 Total alkalinity (eq/kg)  =   1.222e-09
+                 Total alkalinity (eq/kg)  =   1.219e-09
                        Total CO2 (mol/kg)  =   1.549e+00
-                         Temperature (oC)  = 150.00
+                         Temperature (°C)  = 150.00
                            Pressure (atm)  = 321.10
-                  Electrical balance (eq)  =  -1.207e-09
+                  Electrical balance (eq)  =  -1.204e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
                                Iterations  =  50
                                   Total H  = 1.096489e+02
@@ -12961,32 +12969,32 @@ H2O(g)             1.26   1.802e+01  0.295   6.266e-01   6.818e-01   5.518e-02
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
    H+              5.529e-04   5.345e-04    -3.257    -3.272    -0.015      0.00
    OH-             5.991e-09   5.783e-09    -8.223    -8.238    -0.015    -12.66
    H2O             5.551e+01   9.769e-01     1.744    -0.010     0.000     19.28
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00   -75.249   -75.249     0.000     45.43
+   CH4             0.000e+00   0.000e+00   -74.754   -74.754     0.000     45.43
 C(4)          1.549e+00
    CO2             1.167e+00   1.167e+00     0.067     0.067     0.000     42.75
    (CO2)2          1.907e-01   1.907e-01    -0.720    -0.720     0.000     85.49
    HCO3-           5.528e-04   5.340e-04    -3.257    -3.272    -0.015     20.08
    CO3-2           6.681e-11   5.815e-11   -10.175   -10.235    -0.060    -17.89
-H(0)          1.545e-25
-   H2              7.727e-26   7.728e-26   -25.112   -25.112     0.000     28.42
-O(0)          2.171e-14
-   O2              1.086e-14   1.086e-14   -13.964   -13.964     0.000     34.58
+H(0)          2.054e-25
+   H2              1.027e-25   1.027e-25   -24.988   -24.988     0.000     28.42
+O(0)          1.229e-14
+   O2              6.145e-15   6.145e-15   -14.211   -14.211     0.000     34.58
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(423 K, 321 atm)
 
-  CH4(g)          -72.17    -75.25   -3.08  CH4
+  CH4(g)          -71.68    -74.75   -3.08  CH4
   CO2(g)            2.31      0.07   -2.24  CO2	 Pressure 303.1 atm, phi 0.675
-  H2(g)           -22.02    -25.11   -3.09  H2
+  H2(g)           -21.90    -24.99   -3.09  H2
   H2O(g)            0.73     -0.01   -0.74  H2O	 Pressure  18.0 atm, phi 0.295
-  O2(g)           -10.79    -13.96   -3.18  O2
+  O2(g)           -11.03    -14.21   -3.18  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -13035,19 +13043,19 @@ H2O(g)             1.30   1.992e+01  0.272   6.818e-01   7.373e-01   5.548e-02
 ----------------------------Description of solution----------------------------
 
                                        pH  =   3.256      Charge balance
-                                       pe  =   7.411      Adjusted to redox equilibrium
-      Specific Conductance (uS/cm, 150oC)  = 419
-                          Density (g/cm3)  =   0.94192
+                                       pe  =   7.402      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm, 150°C)  = 417
+                          Density (g/cm³)  =   0.94192
                                Volume (L)  =   1.12269
-                        Viscosity (mPa s)  =   0.19135
+                        Viscosity (mPa s)  =   0.19496
                         Activity of water  =   0.976
                  Ionic strength (mol/kgw)  =   5.742e-04
                        Mass of water (kg)  =   9.867e-01
-                 Total alkalinity (eq/kg)  =   1.223e-09
+                 Total alkalinity (eq/kg)  =   1.220e-09
                        Total CO2 (mol/kg)  =   1.630e+00
-                         Temperature (oC)  = 150.00
+                         Temperature (°C)  = 150.00
                            Pressure (atm)  = 354.75
-                  Electrical balance (eq)  =  -1.207e-09
+                  Electrical balance (eq)  =  -1.204e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
                                Iterations  =  55
                                   Total H  = 1.095379e+02
@@ -13056,32 +13064,32 @@ H2O(g)             1.30   1.992e+01  0.272   6.818e-01   7.373e-01   5.548e-02
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
    H+              5.742e-04   5.549e-04    -3.241    -3.256    -0.015      0.00
    OH-             5.950e-09   5.741e-09    -8.225    -8.241    -0.016    -12.72
    H2O             5.551e+01   9.758e-01     1.744    -0.011     0.000     19.25
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00   -74.713   -74.713     0.000     45.29
+   CH4             0.000e+00   0.000e+00   -74.637   -74.637     0.000     45.29
 C(4)          1.630e+00
    CO2             1.215e+00   1.216e+00     0.085     0.085     0.000     42.56
    (CO2)2          2.068e-01   2.068e-01    -0.684    -0.684     0.000     85.12
    HCO3-           5.742e-04   5.543e-04    -3.241    -3.256    -0.015     20.39
    CO3-2           6.921e-11   6.011e-11   -10.160   -10.221    -0.061    -17.24
-H(0)          2.045e-25
-   H2              1.023e-25   1.023e-25   -24.990   -24.990     0.000     28.41
-O(0)          1.176e-14
-   O2              5.882e-15   5.882e-15   -14.231   -14.230     0.000     34.46
+H(0)          2.137e-25
+   H2              1.068e-25   1.069e-25   -24.971   -24.971     0.000     28.41
+O(0)          1.077e-14
+   O2              5.387e-15   5.387e-15   -14.269   -14.269     0.000     34.46
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(423 K, 355 atm)
 
-  CH4(g)          -71.62    -74.71   -3.09  CH4
+  CH4(g)          -71.54    -74.64   -3.09  CH4
   CO2(g)            2.35      0.08   -2.26  CO2	 Pressure 334.8 atm, phi 0.662
-  H2(g)           -21.89    -24.99   -3.10  H2
+  H2(g)           -21.87    -24.97   -3.10  H2
   H2O(g)            0.73     -0.01   -0.74  H2O	 Pressure  19.9 atm, phi 0.272
-  O2(g)           -11.04    -14.23   -3.19  O2
+  O2(g)           -11.08    -14.27   -3.19  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -13130,19 +13138,19 @@ H2O(g)             1.34   2.204e+01  0.250   7.373e-01   7.924e-01   5.509e-02
 ----------------------------Description of solution----------------------------
 
                                        pH  =   3.239      Charge balance
-                                       pe  =   7.482      Adjusted to redox equilibrium
-      Specific Conductance (uS/cm, 150oC)  = 433
-                          Density (g/cm3)  =   0.94427
+                                       pe  =   7.377      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm, 150°C)  = 431
+                          Density (g/cm³)  =   0.94427
                                Volume (L)  =   1.12256
-                        Viscosity (mPa s)  =   0.19225
+                        Viscosity (mPa s)  =   0.19607
                         Activity of water  =   0.975
                  Ionic strength (mol/kgw)  =   5.969e-04
                        Mass of water (kg)  =   9.857e-01
-                 Total alkalinity (eq/kg)  =   1.224e-09
+                 Total alkalinity (eq/kg)  =   1.221e-09
                        Total CO2 (mol/kg)  =   1.712e+00
-                         Temperature (oC)  = 150.00
+                         Temperature (°C)  = 150.00
                            Pressure (atm)  = 392.31
-                  Electrical balance (eq)  =  -1.207e-09
+                  Electrical balance (eq)  =  -1.204e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
                                Iterations  =  61
                                   Total H  = 1.094277e+02
@@ -13151,32 +13159,32 @@ H2O(g)             1.34   2.204e+01  0.250   7.373e-01   7.924e-01   5.509e-02
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
    H+              5.969e-04   5.766e-04    -3.224    -3.239    -0.015      0.00
    OH-             5.927e-09   5.716e-09    -8.227    -8.243    -0.016    -12.79
    H2O             5.551e+01   9.747e-01     1.744    -0.011     0.000     19.21
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00   -75.151   -75.151     0.000     45.15
+   CH4             0.000e+00   0.000e+00   -74.309   -74.309     0.000     45.15
 C(4)          1.712e+00
    CO2             1.264e+00   1.264e+00     0.102     0.102     0.000     42.36
    (CO2)2          2.237e-01   2.237e-01    -0.650    -0.650     0.000     84.72
    HCO3-           5.969e-04   5.760e-04    -3.224    -3.240    -0.016     20.71
    CO3-2           7.193e-11   6.234e-11   -10.143   -10.205    -0.062    -16.53
-H(0)          1.543e-25
-   H2              7.715e-26   7.716e-26   -25.113   -25.113     0.000     28.39
-O(0)          1.949e-14
-   O2              9.746e-15   9.747e-15   -14.011   -14.011     0.000     34.32
+H(0)          2.505e-25
+   H2              1.252e-25   1.253e-25   -24.902   -24.902     0.000     28.39
+O(0)          7.396e-15
+   O2              3.698e-15   3.698e-15   -14.432   -14.432     0.000     34.32
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(423 K, 392 atm)
 
-  CH4(g)          -72.04    -75.15   -3.12  CH4
+  CH4(g)          -71.19    -74.31   -3.12  CH4
   CO2(g)            2.38      0.10   -2.28  CO2	 Pressure 370.3 atm, phi 0.650
-  H2(g)           -21.99    -25.11   -3.12  H2
+  H2(g)           -21.78    -24.90   -3.12  H2
   H2O(g)            0.74     -0.01   -0.75  H2O	 Pressure  22.0 atm, phi 0.250
-  O2(g)           -10.80    -14.01   -3.21  O2
+  O2(g)           -11.22    -14.43   -3.21  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -13225,19 +13233,19 @@ H2O(g)             1.39   2.439e+01  0.231   7.924e-01   8.463e-01   5.394e-02
 ----------------------------Description of solution----------------------------
 
                                        pH  =   3.222      Charge balance
-                                       pe  =   7.562      Adjusted to redox equilibrium
-      Specific Conductance (uS/cm, 150oC)  = 448
-                          Density (g/cm3)  =   0.94686
+                                       pe  =   7.495      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm, 150°C)  = 445
+                          Density (g/cm³)  =   0.94686
                                Volume (L)  =   1.12226
-                        Viscosity (mPa s)  =   0.19326
+                        Viscosity (mPa s)  =   0.19732
                         Activity of water  =   0.974
                  Ionic strength (mol/kgw)  =   6.213e-04
                        Mass of water (kg)  =   9.847e-01
-                 Total alkalinity (eq/kg)  =   1.225e-09
+                 Total alkalinity (eq/kg)  =   1.223e-09
                        Total CO2 (mol/kg)  =   1.797e+00
-                         Temperature (oC)  = 150.00
+                         Temperature (°C)  = 150.00
                            Pressure (atm)  = 434.51
-                  Electrical balance (eq)  =  -1.207e-09
+                  Electrical balance (eq)  =  -1.204e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
                                Iterations  =  83
                                   Total H  = 1.093198e+02
@@ -13246,32 +13254,32 @@ H2O(g)             1.39   2.439e+01  0.231   7.924e-01   8.463e-01   5.394e-02
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
    H+              6.213e-04   5.998e-04    -3.207    -3.222    -0.015      0.00
    OH-             5.923e-09   5.708e-09    -8.227    -8.244    -0.016    -12.87
    H2O             5.551e+01   9.735e-01     1.744    -0.012     0.000     19.17
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00   -75.658   -75.658     0.000     44.99
+   CH4             0.000e+00   0.000e+00   -75.118   -75.118     0.000     44.99
 C(4)          1.797e+00
    CO2             1.313e+00   1.313e+00     0.118     0.118     0.000     42.14
    (CO2)2          2.414e-01   2.415e-01    -0.617    -0.617     0.000     84.28
    HCO3-           6.213e-04   5.991e-04    -3.207    -3.222    -0.016     21.07
    CO3-2           7.503e-11   6.488e-11   -10.125   -10.188    -0.063    -15.75
-H(0)          1.116e-25
-   H2              5.581e-26   5.582e-26   -25.253   -25.253     0.000     28.38
-O(0)          3.490e-14
-   O2              1.745e-14   1.745e-14   -13.758   -13.758     0.000     34.18
+H(0)          1.523e-25
+   H2              7.614e-26   7.616e-26   -25.118   -25.118     0.000     28.38
+O(0)          1.875e-14
+   O2              9.373e-15   9.374e-15   -14.028   -14.028     0.000     34.18
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(423 K, 435 atm)
 
-  CH4(g)          -72.52    -75.66   -3.14  CH4
+  CH4(g)          -71.98    -75.12   -3.14  CH4
   CO2(g)            2.42      0.12   -2.30  CO2	 Pressure 410.1 atm, phi 0.640
-  H2(g)           -22.12    -25.25   -3.13  H2
+  H2(g)           -21.99    -25.12   -3.13  H2
   H2O(g)            0.75     -0.01   -0.76  H2O	 Pressure  24.4 atm, phi 0.231
-  O2(g)           -10.53    -13.76   -3.22  O2
+  O2(g)           -10.80    -14.03   -3.22  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -13320,19 +13328,19 @@ H2O(g)             1.43   2.700e+01  0.214   8.463e-01   8.983e-01   5.197e-02
 ----------------------------Description of solution----------------------------
 
                                        pH  =   3.204      Charge balance
-                                       pe  =   7.564      Adjusted to redox equilibrium
-      Specific Conductance (uS/cm, 150oC)  = 463
-                          Density (g/cm3)  =   0.94973
+                                       pe  =   7.495      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm, 150°C)  = 461
+                          Density (g/cm³)  =   0.94973
                                Volume (L)  =   1.12180
-                        Viscosity (mPa s)  =   0.19439
+                        Viscosity (mPa s)  =   0.19870
                         Activity of water  =   0.972
                  Ionic strength (mol/kgw)  =   6.477e-04
                        Mass of water (kg)  =   9.838e-01
-                 Total alkalinity (eq/kg)  =   1.226e-09
+                 Total alkalinity (eq/kg)  =   1.224e-09
                        Total CO2 (mol/kg)  =   1.884e+00
-                         Temperature (oC)  = 150.00
+                         Temperature (°C)  = 150.00
                            Pressure (atm)  = 482.20
-                  Electrical balance (eq)  =  -1.206e-09
+                  Electrical balance (eq)  =  -1.204e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
                                Iterations  =  89
                                   Total H  = 1.092159e+02
@@ -13341,32 +13349,32 @@ H2O(g)             1.43   2.700e+01  0.214   8.463e-01   8.983e-01   5.197e-02
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
    H+              6.477e-04   6.249e-04    -3.189    -3.204    -0.016      0.00
    OH-             5.940e-09   5.721e-09    -8.226    -8.243    -0.016    -12.96
    H2O             5.551e+01   9.724e-01     1.744    -0.012     0.000     19.12
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00   -75.537   -75.537     0.000     44.82
+   CH4             0.000e+00   0.000e+00   -74.984   -74.984     0.000     44.82
 C(4)          1.884e+00
    CO2             1.363e+00   1.363e+00     0.135     0.135     0.000     41.90
    (CO2)2          2.602e-01   2.602e-01    -0.585    -0.585     0.000     83.81
    HCO3-           6.477e-04   6.243e-04    -3.189    -3.205    -0.016     21.46
    CO3-2           7.860e-11   6.782e-11   -10.105   -10.169    -0.064    -14.91
-H(0)          1.156e-25
-   H2              5.778e-26   5.779e-26   -25.238   -25.238     0.000     28.36
-O(0)          3.025e-14
-   O2              1.513e-14   1.513e-14   -13.820   -13.820     0.000     34.02
+H(0)          1.589e-25
+   H2              7.944e-26   7.945e-26   -25.100   -25.100     0.000     28.36
+O(0)          1.600e-14
+   O2              8.002e-15   8.004e-15   -14.097   -14.097     0.000     34.02
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(423 K, 482 atm)
 
-  CH4(g)          -72.37    -75.54   -3.16  CH4
+  CH4(g)          -71.82    -74.98   -3.16  CH4
   CO2(g)            2.46      0.13   -2.32  CO2	 Pressure 455.2 atm, phi 0.633
-  H2(g)           -22.09    -25.24   -3.15  H2
+  H2(g)           -21.95    -25.10   -3.15  H2
   H2O(g)            0.76     -0.01   -0.77  H2O	 Pressure  27.0 atm, phi 0.214
-  O2(g)           -10.58    -13.82   -3.24  O2
+  O2(g)           -10.85    -14.10   -3.24  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -13415,19 +13423,19 @@ H2O(g)             1.48   2.988e+01  0.199   8.983e-01   9.474e-01   4.911e-02
 ----------------------------Description of solution----------------------------
 
                                        pH  =   3.185      Charge balance
-                                       pe  =   7.561      Adjusted to redox equilibrium
-      Specific Conductance (uS/cm, 150oC)  = 480
-                          Density (g/cm3)  =   0.95293
+                                       pe  =   7.542      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm, 150°C)  = 478
+                          Density (g/cm³)  =   0.95293
                                Volume (L)  =   1.12117
-                        Viscosity (mPa s)  =   0.19566
+                        Viscosity (mPa s)  =   0.20026
                         Activity of water  =   0.971
                  Ionic strength (mol/kgw)  =   6.766e-04
                        Mass of water (kg)  =   9.829e-01
-                 Total alkalinity (eq/kg)  =   1.227e-09
+                 Total alkalinity (eq/kg)  =   1.225e-09
                        Total CO2 (mol/kg)  =   1.975e+00
-                         Temperature (oC)  = 150.00
+                         Temperature (°C)  = 150.00
                            Pressure (atm)  = 536.30
-                  Electrical balance (eq)  =  -1.206e-09
+                  Electrical balance (eq)  =  -1.204e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
                                Iterations  =  96
                                   Total H  = 1.091177e+02
@@ -13436,32 +13444,32 @@ H2O(g)             1.48   2.988e+01  0.199   8.983e-01   9.474e-01   4.911e-02
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
    H+              6.766e-04   6.524e-04    -3.170    -3.185    -0.016      0.00
    OH-             5.982e-09   5.758e-09    -8.223    -8.240    -0.017    -13.06
    H2O             5.551e+01   9.712e-01     1.744    -0.013     0.000     19.07
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00   -75.377   -75.377     0.000     44.63
+   CH4             0.000e+00   0.000e+00   -75.224   -75.224     0.000     44.63
 C(4)          1.975e+00
    CO2             1.415e+00   1.415e+00     0.151     0.151     0.000     41.65
    (CO2)2          2.801e-01   2.802e-01    -0.553    -0.553     0.000     83.29
    HCO3-           6.766e-04   6.517e-04    -3.170    -3.186    -0.016     21.88
    CO3-2           8.275e-11   7.122e-11   -10.082   -10.147    -0.065    -13.99
-H(0)          1.220e-25
-   H2              6.102e-26   6.103e-26   -25.215   -25.214     0.000     28.34
-O(0)          2.497e-14
-   O2              1.249e-14   1.249e-14   -13.904   -13.903     0.000     33.84
+H(0)          1.332e-25
+   H2              6.660e-26   6.661e-26   -25.176   -25.176     0.000     28.34
+O(0)          2.096e-14
+   O2              1.048e-14   1.048e-14   -13.980   -13.980     0.000     33.84
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(423 K, 536 atm)
 
-  CH4(g)          -72.18    -75.38   -3.19  CH4
+  CH4(g)          -72.03    -75.22   -3.19  CH4
   CO2(g)            2.50      0.15   -2.35  CO2	 Pressure 506.4 atm, phi 0.627
-  H2(g)           -22.05    -25.21   -3.17  H2
+  H2(g)           -22.01    -25.18   -3.17  H2
   H2O(g)            0.77     -0.01   -0.79  H2O	 Pressure  29.9 atm, phi 0.199
-  O2(g)           -10.64    -13.90   -3.27  O2
+  O2(g)           -10.71    -13.98   -3.27  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -13517,53 +13525,53 @@ H2O(g)             1.52   3.305e+01  0.185   9.474e-01   9.927e-01   4.531e-02
 ----------------------------Description of solution----------------------------
 
                                        pH  =   3.166      Charge balance
-                                       pe  =   8.309      Adjusted to redox equilibrium
-      Specific Conductance (uS/cm, 150oC)  = 499
-                          Density (g/cm3)  =   0.95649
+                                       pe  =   8.088      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm, 150°C)  = 496
+                          Density (g/cm³)  =   0.95649
                                Volume (L)  =   1.12036
-                        Viscosity (mPa s)  =   0.19710
+                        Viscosity (mPa s)  =   0.20201
                         Activity of water  =   0.970
                  Ionic strength (mol/kgw)  =   7.082e-04
                        Mass of water (kg)  =   9.821e-01
-                 Total alkalinity (eq/kg)  =   1.228e-09
+                 Total alkalinity (eq/kg)  =   1.226e-09
                        Total CO2 (mol/kg)  =   2.071e+00
-                         Temperature (oC)  = 150.00
+                         Temperature (°C)  = 150.00
                            Pressure (atm)  = 597.87
-                  Electrical balance (eq)  =  -1.206e-09
+                  Electrical balance (eq)  =  -1.204e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  42 (143 overall)
+                               Iterations  =  38 (139 overall)
                                   Total H  = 1.090271e+02
                                   Total O  = 5.858049e+01
 
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
    H+              7.082e-04   6.825e-04    -3.150    -3.166    -0.016      0.00
    OH-             6.054e-09   5.824e-09    -8.218    -8.235    -0.017    -13.17
    H2O             5.551e+01   9.699e-01     1.744    -0.013     0.000     19.01
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00   -81.216   -81.216     0.000     44.42
+   CH4             0.000e+00   0.000e+00   -79.450   -79.450     0.000     44.42
 C(4)          2.071e+00
    CO2             1.467e+00   1.467e+00     0.166     0.167     0.000     41.36
    (CO2)2          3.013e-01   3.014e-01    -0.521    -0.521     0.000     82.73
    HCO3-           7.082e-04   6.817e-04    -3.150    -3.166    -0.017     22.34
    CO3-2           8.758e-11   7.519e-11   -10.058   -10.124    -0.066    -12.98
-H(0)          4.060e-27
-   H2              2.030e-27   2.030e-27   -26.693   -26.692     0.000     28.32
-O(0)          2.055e-11
-   O2              1.028e-11   1.028e-11   -10.988   -10.988     0.000     33.65
+H(0)          1.122e-26
+   H2              5.610e-27   5.611e-27   -26.251   -26.251     0.000     28.32
+O(0)          2.691e-12
+   O2              1.345e-12   1.346e-12   -11.871   -11.871     0.000     33.65
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(423 K, 598 atm)
 
-  CH4(g)          -77.99    -81.22   -3.23  CH4
+  CH4(g)          -76.22    -79.45   -3.23  CH4
   CO2(g)            2.55      0.17   -2.38  CO2	 Pressure 564.8 atm, phi 0.625
-  H2(g)           -23.50    -26.69   -3.19  H2
+  H2(g)           -23.06    -26.25   -3.19  H2
   H2O(g)            0.79     -0.01   -0.80  H2O	 Pressure  33.0 atm, phi 0.185
-  O2(g)            -7.70    -10.99   -3.29  O2
+  O2(g)            -8.58    -11.87   -3.29  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -13619,53 +13627,53 @@ H2O(g)             1.56   3.652e+01  0.174   9.927e-01   1.033e+00   4.054e-02
 ----------------------------Description of solution----------------------------
 
                                        pH  =   3.145      Charge balance
-                                       pe  =   8.329      Adjusted to redox equilibrium
-      Specific Conductance (uS/cm, 150oC)  = 519
-                          Density (g/cm3)  =   0.96046
+                                       pe  =   8.426      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm, 150°C)  = 516
+                          Density (g/cm³)  =   0.96046
                                Volume (L)  =   1.11937
-                        Viscosity (mPa s)  =   0.19873
+                        Viscosity (mPa s)  =   0.20398
                         Activity of water  =   0.969
                  Ionic strength (mol/kgw)  =   7.432e-04
                        Mass of water (kg)  =   9.814e-01
-                 Total alkalinity (eq/kg)  =   1.229e-09
+                 Total alkalinity (eq/kg)  =   1.226e-09
                        Total CO2 (mol/kg)  =   2.170e+00
-                         Temperature (oC)  = 150.00
+                         Temperature (°C)  = 150.00
                            Pressure (atm)  = 668.12
-                  Electrical balance (eq)  =  -1.206e-09
+                  Electrical balance (eq)  =  -1.203e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  35 (136 overall)
+                               Iterations  =  36 (137 overall)
                                   Total H  = 1.089460e+02
                                   Total O  = 5.873211e+01
 
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
    H+              7.432e-04   7.158e-04    -3.129    -3.145    -0.016      0.00
    OH-             6.164e-09   5.926e-09    -8.210    -8.227    -0.017    -13.29
    H2O             5.551e+01   9.686e-01     1.744    -0.014     0.000     18.94
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00   -81.229   -81.229     0.000     44.20
+   CH4             0.000e+00   0.000e+00   -82.004   -82.004     0.000     44.20
 C(4)          2.170e+00
    CO2             1.521e+00   1.521e+00     0.182     0.182     0.000     41.06
    (CO2)2          3.240e-01   3.240e-01    -0.489    -0.489     0.000     82.11
    HCO3-           7.432e-04   7.149e-04    -3.129    -3.146    -0.017     22.84
    CO3-2           9.326e-11   7.984e-11   -10.030   -10.098    -0.067    -11.89
-H(0)          3.848e-27
-   H2              1.924e-27   1.924e-27   -26.716   -26.716     0.000     28.30
-O(0)          2.058e-11
-   O2              1.029e-11   1.029e-11   -10.988   -10.988     0.000     33.44
+H(0)          2.464e-27
+   H2              1.232e-27   1.232e-27   -26.909   -26.909     0.000     28.30
+O(0)          5.019e-11
+   O2              2.509e-11   2.510e-11   -10.600   -10.600     0.000     33.44
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(423 K, 668 atm)
 
-  CH4(g)          -77.97    -81.23   -3.26  CH4
+  CH4(g)          -78.74    -82.00   -3.26  CH4
   CO2(g)            2.60      0.18   -2.42  CO2	 Pressure 631.6 atm, phi 0.626
-  H2(g)           -23.50    -26.72   -3.22  H2
+  H2(g)           -23.69    -26.91   -3.22  H2
   H2O(g)            0.80     -0.01   -0.82  H2O	 Pressure  36.5 atm, phi 0.174
-  O2(g)            -7.67    -10.99   -3.32  O2
+  O2(g)            -7.28    -10.60   -3.32  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -13721,53 +13729,53 @@ H2O(g)             1.61   4.029e+01  0.164   1.033e+00   1.068e+00   3.480e-02
 ----------------------------Description of solution----------------------------
 
                                        pH  =   3.123      Charge balance
-                                       pe  =   8.350      Adjusted to redox equilibrium
-      Specific Conductance (uS/cm, 150oC)  = 542
-                          Density (g/cm3)  =   0.96488
+                                       pe  =   8.447      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm, 150°C)  = 538
+                          Density (g/cm³)  =   0.96488
                                Volume (L)  =   1.11819
-                        Viscosity (mPa s)  =   0.20057
+                        Viscosity (mPa s)  =   0.20621
                         Activity of water  =   0.967
                  Ionic strength (mol/kgw)  =   7.819e-04
                        Mass of water (kg)  =   9.807e-01
-                 Total alkalinity (eq/kg)  =   1.229e-09
+                 Total alkalinity (eq/kg)  =   1.234e-09
                        Total CO2 (mol/kg)  =   2.274e+00
-                         Temperature (oC)  = 150.00
+                         Temperature (°C)  = 150.00
                            Pressure (atm)  = 748.42
-                  Electrical balance (eq)  =  -1.205e-09
+                  Electrical balance (eq)  =  -1.210e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  31 (132 overall)
+                               Iterations  =  30 (131 overall)
                                   Total H  = 1.088764e+02
                                   Total O  = 5.889912e+01
 
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
    H+              7.819e-04   7.526e-04    -3.107    -3.123    -0.017      0.00
    OH-             6.322e-09   6.072e-09    -8.199    -8.217    -0.017    -13.43
    H2O             5.551e+01   9.672e-01     1.744    -0.014     0.000     18.87
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00   -81.246   -81.245     0.000     43.96
+   CH4             0.000e+00   0.000e+00   -82.020   -82.020     0.000     43.96
 C(4)          2.274e+00
    CO2             1.577e+00   1.577e+00     0.198     0.198     0.000     40.72
    (CO2)2          3.482e-01   3.483e-01    -0.458    -0.458     0.000     81.45
    HCO3-           7.819e-04   7.516e-04    -3.107    -3.124    -0.017     23.39
    CO3-2           9.996e-11   8.534e-11   -10.000   -10.069    -0.069    -10.71
-H(0)          3.622e-27
-   H2              1.811e-27   1.811e-27   -26.742   -26.742     0.000     28.28
-O(0)          2.058e-11
-   O2              1.029e-11   1.029e-11   -10.988   -10.987     0.000     33.21
+H(0)          2.319e-27
+   H2              1.160e-27   1.160e-27   -26.936   -26.936     0.000     28.28
+O(0)          5.021e-11
+   O2              2.510e-11   2.511e-11   -10.600   -10.600     0.000     33.21
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(423 K, 748 atm)
 
-  CH4(g)          -77.94    -81.25   -3.31  CH4
+  CH4(g)          -78.71    -82.02   -3.31  CH4
   CO2(g)            2.65      0.20   -2.45  CO2	 Pressure 708.1 atm, phi 0.632
-  H2(g)           -23.50    -26.74   -3.24  H2
+  H2(g)           -23.69    -26.94   -3.24  H2
   H2O(g)            0.82     -0.01   -0.84  H2O	 Pressure  40.3 atm, phi 0.164
-  O2(g)            -7.64    -10.99   -3.35  O2
+  O2(g)            -7.25    -10.60   -3.35  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -13823,19 +13831,19 @@ H2O(g)             1.65   4.437e+01  0.156   1.068e+00   1.096e+00   2.810e-02
 ----------------------------Description of solution----------------------------
 
                                        pH  =   3.101      Charge balance
-                                       pe  =   8.372      Adjusted to redox equilibrium
-      Specific Conductance (uS/cm, 150oC)  = 567
-                          Density (g/cm3)  =   0.96981
+                                       pe  =   8.469      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm, 150°C)  = 562
+                          Density (g/cm³)  =   0.96981
                                Volume (L)  =   1.11681
-                        Viscosity (mPa s)  =   0.20266
+                        Viscosity (mPa s)  =   0.20874
                         Activity of water  =   0.966
                  Ionic strength (mol/kgw)  =   8.249e-04
                        Mass of water (kg)  =   9.802e-01
-                 Total alkalinity (eq/kg)  =   1.229e-09
+                 Total alkalinity (eq/kg)  =   1.235e-09
                        Total CO2 (mol/kg)  =   2.384e+00
-                         Temperature (oC)  = 150.00
+                         Temperature (°C)  = 150.00
                            Pressure (atm)  = 840.34
-                  Electrical balance (eq)  =  -1.205e-09
+                  Electrical balance (eq)  =  -1.210e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
                                Iterations  =  35 (136 overall)
                                   Total H  = 1.088202e+02
@@ -13844,32 +13852,32 @@ H2O(g)             1.65   4.437e+01  0.156   1.068e+00   1.096e+00   2.810e-02
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
    H+              8.249e-04   7.934e-04    -3.084    -3.101    -0.017      0.00
    OH-             6.539e-09   6.276e-09    -8.184    -8.202    -0.018    -13.58
    H2O             5.551e+01   9.658e-01     1.744    -0.015     0.000     18.79
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00   -81.266   -81.266     0.000     43.71
+   CH4             0.000e+00   0.000e+00   -82.040   -82.040     0.000     43.71
 C(4)          2.384e+00
    CO2             1.635e+00   1.635e+00     0.213     0.214     0.000     40.37
    (CO2)2          3.741e-01   3.742e-01    -0.427    -0.427     0.000     80.73
    HCO3-           8.249e-04   7.923e-04    -3.084    -3.101    -0.017     23.97
    CO3-2           1.079e-10   9.186e-11    -9.967   -10.037    -0.070     -9.44
-H(0)          3.381e-27
-   H2              1.690e-27   1.691e-27   -26.772   -26.772     0.000     28.25
-O(0)          2.059e-11
-   O2              1.030e-11   1.030e-11   -10.987   -10.987     0.000     32.97
+H(0)          2.165e-27
+   H2              1.082e-27   1.083e-27   -26.966   -26.966     0.000     28.25
+O(0)          5.024e-11
+   O2              2.512e-11   2.512e-11   -10.600   -10.600     0.000     32.97
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(423 K, 840 atm)
 
-  CH4(g)          -77.91    -81.27   -3.35  CH4
+  CH4(g)          -78.69    -82.04   -3.35  CH4
   CO2(g)            2.71      0.21   -2.50  CO2	 Pressure 796.0 atm, phi 0.644
-  H2(g)           -23.50    -26.77   -3.28  H2
+  H2(g)           -23.69    -26.97   -3.28  H2
   H2O(g)            0.84     -0.02   -0.86  H2O	 Pressure  44.4 atm, phi 0.156
-  O2(g)            -7.60    -10.99   -3.39  O2
+  O2(g)            -7.21    -10.60   -3.39  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -13925,19 +13933,19 @@ H2O(g)             1.69   4.873e+01  0.150   1.096e+00   1.117e+00   2.047e-02
 ----------------------------Description of solution----------------------------
 
                                        pH  =   3.076      Charge balance
-                                       pe  =   8.394      Adjusted to redox equilibrium
-      Specific Conductance (uS/cm, 150oC)  = 594
-                          Density (g/cm3)  =   0.97529
+                                       pe  =   8.491      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm, 150°C)  = 589
+                          Density (g/cm³)  =   0.97529
                                Volume (L)  =   1.11521
-                        Viscosity (mPa s)  =   0.20503
+                        Viscosity (mPa s)  =   0.21160
                         Activity of water  =   0.964
                  Ionic strength (mol/kgw)  =   8.727e-04
                        Mass of water (kg)  =   9.799e-01
-                 Total alkalinity (eq/kg)  =   1.231e-09
+                 Total alkalinity (eq/kg)  =   1.236e-09
                        Total CO2 (mol/kg)  =   2.499e+00
-                         Temperature (oC)  = 150.00
+                         Temperature (°C)  = 150.00
                            Pressure (atm)  = 945.69
-                  Electrical balance (eq)  =  -1.206e-09
+                  Electrical balance (eq)  =  -1.211e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
                                Iterations  =  32 (133 overall)
                                   Total H  = 1.087793e+02
@@ -13946,32 +13954,32 @@ H2O(g)             1.69   4.873e+01  0.150   1.096e+00   1.117e+00   2.047e-02
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
    H+              8.727e-04   8.387e-04    -3.059    -3.076    -0.017      0.00
    OH-             6.834e-09   6.554e-09    -8.165    -8.183    -0.018    -13.75
    H2O             5.551e+01   9.643e-01     1.744    -0.016     0.000     18.70
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00   -81.291   -81.291     0.000     43.43
+   CH4             0.000e+00   0.000e+00   -82.066   -82.065     0.000     43.43
 C(4)          2.499e+00
    CO2             1.694e+00   1.695e+00     0.229     0.229     0.000     39.98
    (CO2)2          4.019e-01   4.020e-01    -0.396    -0.396     0.000     79.97
    HCO3-           8.727e-04   8.376e-04    -3.059    -3.077    -0.018     24.60
    CO3-2           1.174e-10   9.965e-11    -9.930   -10.002    -0.071     -8.08
-H(0)          3.126e-27
-   H2              1.563e-27   1.563e-27   -26.806   -26.806     0.000     28.22
-O(0)          2.060e-11
-   O2              1.030e-11   1.030e-11   -10.987   -10.987     0.000     32.70
+H(0)          2.001e-27
+   H2              1.001e-27   1.001e-27   -27.000   -27.000     0.000     28.22
+O(0)          5.026e-11
+   O2              2.513e-11   2.514e-11   -10.600   -10.600     0.000     32.70
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(423 K, 946 atm)
 
-  CH4(g)          -77.88    -81.29   -3.41  CH4
+  CH4(g)          -78.66    -82.07   -3.41  CH4
   CO2(g)            2.77      0.23   -2.54  CO2	 Pressure 897.0 atm, phi 0.663
-  H2(g)           -23.49    -26.81   -3.31  H2
+  H2(g)           -23.69    -27.00   -3.31  H2
   H2O(g)            0.86     -0.02   -0.88  H2O	 Pressure  48.7 atm, phi 0.150
-  O2(g)            -7.56    -10.99   -3.43  O2
+  O2(g)            -7.17    -10.60   -3.43  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -14027,53 +14035,53 @@ H2O(g)             1.73   5.335e+01  0.146   1.117e+00   1.129e+00   1.199e-02
 ----------------------------Description of solution----------------------------
 
                                        pH  =   3.051      Charge balance
-                                       pe  =   8.418      Adjusted to redox equilibrium
-      Specific Conductance (uS/cm, 150oC)  = 623
-                          Density (g/cm3)  =   0.98137
+                                       pe  =   8.515      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm, 150°C)  = 618
+                          Density (g/cm³)  =   0.98137
                                Volume (L)  =   1.11340
-                        Viscosity (mPa s)  =   0.20773
+                        Viscosity (mPa s)  =   0.21484
                         Activity of water  =   0.963
                  Ionic strength (mol/kgw)  =   9.259e-04
                        Mass of water (kg)  =   9.797e-01
-                 Total alkalinity (eq/kg)  =   1.232e-09
+                 Total alkalinity (eq/kg)  =   1.237e-09
                        Total CO2 (mol/kg)  =   2.621e+00
-                         Temperature (oC)  = 150.00
+                         Temperature (°C)  = 150.00
                            Pressure (atm)  = 1066.57
-                  Electrical balance (eq)  =  -1.207e-09
+                  Electrical balance (eq)  =  -1.212e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  41 (142 overall)
+                               Iterations  =  38 (139 overall)
                                   Total H  = 1.087553e+02
                                   Total O  = 5.951221e+01
 
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
    H+              9.259e-04   8.893e-04    -3.033    -3.051    -0.018      0.00
    OH-             7.232e-09   6.930e-09    -8.141    -8.159    -0.019    -13.95
    H2O             5.551e+01   9.628e-01     1.744    -0.016     0.000     18.61
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00   -81.321   -81.321     0.000     43.14
+   CH4             0.000e+00   0.000e+00   -82.096   -82.096     0.000     43.14
 C(4)          2.621e+00
    CO2             1.756e+00   1.756e+00     0.245     0.245     0.000     39.58
    (CO2)2          4.318e-01   4.319e-01    -0.365    -0.365     0.000     79.16
    HCO3-           9.259e-04   8.880e-04    -3.033    -3.052    -0.018     25.27
    CO3-2           1.289e-10   1.090e-10    -9.890    -9.963    -0.073     -6.63
-H(0)          2.858e-27
-   H2              1.429e-27   1.429e-27   -26.845   -26.845     0.000     28.19
-O(0)          2.061e-11
-   O2              1.030e-11   1.031e-11   -10.987   -10.987     0.000     32.42
+H(0)          1.830e-27
+   H2              9.149e-28   9.151e-28   -27.039   -27.039     0.000     28.19
+O(0)          5.028e-11
+   O2              2.514e-11   2.514e-11   -10.600   -10.600     0.000     32.42
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(423 K, 1067 atm)
 
-  CH4(g)          -77.85    -81.32   -3.47  CH4
+  CH4(g)          -78.63    -82.10   -3.47  CH4
   CO2(g)            2.84      0.24   -2.60  CO2	 Pressure 1013.2 atm, phi 0.690
-  H2(g)           -23.49    -26.84   -3.35  H2
+  H2(g)           -23.68    -27.04   -3.35  H2
   H2O(g)            0.89     -0.02   -0.91  H2O	 Pressure  53.4 atm, phi 0.146
-  O2(g)            -7.52    -10.99   -3.47  O2
+  O2(g)            -7.13    -10.60   -3.47  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -14129,19 +14137,19 @@ H2O(g)             1.76   5.818e+01  0.143   1.129e+00   1.131e+00   2.758e-03
 ----------------------------Description of solution----------------------------
 
                                        pH  =   3.024      Charge balance
-                                       pe  =   8.443      Adjusted to redox equilibrium
-      Specific Conductance (uS/cm, 150oC)  = 656
-                          Density (g/cm3)  =   0.98809
+                                       pe  =   8.540      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm, 150°C)  = 650
+                          Density (g/cm³)  =   0.98809
                                Volume (L)  =   1.11136
-                        Viscosity (mPa s)  =   0.21078
+                        Viscosity (mPa s)  =   0.21850
                         Activity of water  =   0.961
                  Ionic strength (mol/kgw)  =   9.853e-04
                        Mass of water (kg)  =   9.796e-01
-                 Total alkalinity (eq/kg)  =   1.232e-09
+                 Total alkalinity (eq/kg)  =   1.238e-09
                        Total CO2 (mol/kg)  =   2.749e+00
-                         Temperature (oC)  = 150.00
+                         Temperature (°C)  = 150.00
                            Pressure (atm)  = 1205.43
-                  Electrical balance (eq)  =  -1.207e-09
+                  Electrical balance (eq)  =  -1.212e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
                                Iterations  =  42 (143 overall)
                                   Total H  = 1.087498e+02
@@ -14150,32 +14158,32 @@ H2O(g)             1.76   5.818e+01  0.143   1.129e+00   1.131e+00   2.758e-03
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
    H+              9.853e-04   9.455e-04    -3.006    -3.024    -0.018      0.00
    OH-             7.769e-09   7.438e-09    -8.110    -8.129    -0.019    -14.16
    H2O             5.551e+01   9.611e-01     1.744    -0.017     0.000     18.50
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00   -81.357   -81.356     0.000     42.84
+   CH4             0.000e+00   0.000e+00   -82.132   -82.132     0.000     42.84
 C(4)          2.749e+00
    CO2             1.820e+00   1.820e+00     0.260     0.260     0.000     39.15
    (CO2)2          4.638e-01   4.639e-01    -0.334    -0.334     0.000     78.30
    HCO3-           9.853e-04   9.441e-04    -3.006    -3.025    -0.019     25.98
    CO3-2           1.427e-10   1.203e-10    -9.845    -9.920    -0.074     -5.10
-H(0)          2.581e-27
-   H2              1.291e-27   1.291e-27   -26.889   -26.889     0.000     28.16
-O(0)          2.060e-11
-   O2              1.030e-11   1.030e-11   -10.987   -10.987     0.000     32.11
+H(0)          1.652e-27
+   H2              8.261e-28   8.263e-28   -27.083   -27.083     0.000     28.16
+O(0)          5.027e-11
+   O2              2.514e-11   2.514e-11   -10.600   -10.600     0.000     32.11
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(423 K, 1205 atm)
 
-  CH4(g)          -77.82    -81.36   -3.54  CH4
+  CH4(g)          -78.59    -82.13   -3.54  CH4
   CO2(g)            2.92      0.26   -2.66  CO2	 Pressure 1147.2 atm, phi 0.729
-  H2(g)           -23.49    -26.89   -3.40  H2
+  H2(g)           -23.68    -27.08   -3.40  H2
   H2O(g)            0.92     -0.02   -0.94  H2O	 Pressure  58.2 atm, phi 0.143
-  O2(g)            -7.46    -10.99   -3.52  O2
+  O2(g)            -7.08    -10.60   -3.52  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -14231,53 +14239,53 @@ H2O(g)             1.80   6.316e+01  0.143   1.131e+00   1.124e+00  -7.074e-03
 ----------------------------Description of solution----------------------------
 
                                        pH  =   2.996      Charge balance
-                                       pe  =   8.468      Adjusted to redox equilibrium
-      Specific Conductance (uS/cm, 150oC)  = 692
-                          Density (g/cm3)  =   0.99549
+                                       pe  =   8.565      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm, 150°C)  = 685
+                          Density (g/cm³)  =   0.99549
                                Volume (L)  =   1.10912
-                        Viscosity (mPa s)  =   0.21423
+                        Viscosity (mPa s)  =   0.22265
                         Activity of water  =   0.959
                  Ionic strength (mol/kgw)  =   1.052e-03
                        Mass of water (kg)  =   9.797e-01
-                 Total alkalinity (eq/kg)  =   1.233e-09
+                 Total alkalinity (eq/kg)  =   1.238e-09
                        Total CO2 (mol/kg)  =   2.884e+00
-                         Temperature (oC)  = 150.00
+                         Temperature (°C)  = 150.00
                            Pressure (atm)  = 1365.16
-                  Electrical balance (eq)  =  -1.208e-09
+                  Electrical balance (eq)  =  -1.213e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  46 (147 overall)
+                               Iterations  =  49 (150 overall)
                                   Total H  = 1.087639e+02
                                   Total O  = 6.003374e+01
 
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
-   Species          Molality    Activity  Molality  Activity     Gamma   cm3/mol
+   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
    H+              1.052e-03   1.008e-03    -2.978    -2.996    -0.018      0.00
    OH-             8.498e-09   8.128e-09    -8.071    -8.090    -0.019    -14.39
    H2O             5.551e+01   9.594e-01     1.744    -0.018     0.000     18.38
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00   -81.400   -81.399     0.000     42.52
+   CH4             0.000e+00   0.000e+00   -82.175   -82.175     0.000     42.52
 C(4)          2.884e+00
    CO2             1.887e+00   1.887e+00     0.276     0.276     0.000     38.70
    (CO2)2          4.983e-01   4.984e-01    -0.302    -0.302     0.000     77.40
    HCO3-           1.052e-03   1.007e-03    -2.978    -2.997    -0.019     26.72
    CO3-2           1.597e-10   1.342e-10    -9.797    -9.872    -0.076     -3.49
-H(0)          2.296e-27
-   H2              1.148e-27   1.148e-27   -26.940   -26.940     0.000     28.12
-O(0)          2.059e-11
-   O2              1.030e-11   1.030e-11   -10.987   -10.987     0.000     31.79
+H(0)          1.470e-27
+   H2              7.349e-28   7.351e-28   -27.134   -27.134     0.000     28.12
+O(0)          5.027e-11
+   O2              2.513e-11   2.514e-11   -10.600   -10.600     0.000     31.79
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(423 K, 1365 atm)
 
-  CH4(g)          -77.78    -81.40   -3.62  CH4
+  CH4(g)          -78.55    -82.17   -3.62  CH4
   CO2(g)            3.01      0.28   -2.73  CO2	 Pressure 1302.0 atm, phi 0.783
-  H2(g)           -23.48    -26.94   -3.46  H2
+  H2(g)           -23.67    -27.13   -3.46  H2
   H2O(g)            0.95     -0.02   -0.97  H2O	 Pressure  63.2 atm, phi 0.143
-  O2(g)            -7.41    -10.99   -3.58  O2
+  O2(g)            -7.02    -10.60   -3.58  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -14290,7 +14298,3 @@ End of simulation.
 Reading input data for simulation 6.
 ------------------------------------
 
--------------------------------
-End of Run after 0.695 Seconds.
--------------------------------
-
diff --git a/ex2b.out b/ex2b.out
index 2d9eb972..ec6460de 100644
--- a/ex2b.out
+++ b/ex2b.out
@@ -9,6 +9,7 @@ Reading data base.
 	SOLUTION_MASTER_SPECIES
 	SOLUTION_SPECIES
 	PHASES
+	GAS_BINARY_PARAMETERS
 	EXCHANGE_MASTER_SPECIES
 	EXCHANGE_SPECIES
 	SURFACE_MASTER_SPECIES
diff --git a/ex3.out b/ex3.out
index acc4b804..ff959210 100644
--- a/ex3.out
+++ b/ex3.out
@@ -9,6 +9,7 @@ Reading data base.
 	SOLUTION_MASTER_SPECIES
 	SOLUTION_SPECIES
 	PHASES
+	GAS_BINARY_PARAMETERS
 	EXCHANGE_MASTER_SPECIES
 	EXCHANGE_SPECIES
 	SURFACE_MASTER_SPECIES
diff --git a/ex4.out b/ex4.out
index 1eb01521..58cf2dad 100644
--- a/ex4.out
+++ b/ex4.out
@@ -9,6 +9,7 @@ Reading data base.
 	SOLUTION_MASTER_SPECIES
 	SOLUTION_SPECIES
 	PHASES
+	GAS_BINARY_PARAMETERS
 	EXCHANGE_MASTER_SPECIES
 	EXCHANGE_SPECIES
 	SURFACE_MASTER_SPECIES
diff --git a/ex5.out b/ex5.out
index 4a57105f..c19862ef 100644
--- a/ex5.out
+++ b/ex5.out
@@ -9,6 +9,7 @@ Reading data base.
 	SOLUTION_MASTER_SPECIES
 	SOLUTION_SPECIES
 	PHASES
+	GAS_BINARY_PARAMETERS
 	EXCHANGE_MASTER_SPECIES
 	EXCHANGE_SPECIES
 	SURFACE_MASTER_SPECIES
diff --git a/ex6.out b/ex6.out
index 3bb55293..8138bb08 100644
--- a/ex6.out
+++ b/ex6.out
@@ -9,6 +9,7 @@ Reading data base.
 	SOLUTION_MASTER_SPECIES
 	SOLUTION_SPECIES
 	PHASES
+	GAS_BINARY_PARAMETERS
 	EXCHANGE_MASTER_SPECIES
 	EXCHANGE_SPECIES
 	SURFACE_MASTER_SPECIES
diff --git a/ex7.out b/ex7.out
index e0b00695..344fbc59 100644
--- a/ex7.out
+++ b/ex7.out
@@ -9,6 +9,7 @@ Reading data base.
 	SOLUTION_MASTER_SPECIES
 	SOLUTION_SPECIES
 	PHASES
+	GAS_BINARY_PARAMETERS
 	EXCHANGE_MASTER_SPECIES
 	EXCHANGE_SPECIES
 	SURFACE_MASTER_SPECIES
diff --git a/ex8.out b/ex8.out
index 62430fd4..8cdf27c8 100644
--- a/ex8.out
+++ b/ex8.out
@@ -9,6 +9,7 @@ Reading data base.
 	SOLUTION_MASTER_SPECIES
 	SOLUTION_SPECIES
 	PHASES
+	GAS_BINARY_PARAMETERS
 	EXCHANGE_MASTER_SPECIES
 	EXCHANGE_SPECIES
 	SURFACE_MASTER_SPECIES
@@ -618,7 +619,7 @@ Hfo_w
 
                                        pH  =   5.500      Charge balance
                                        pe  =  14.523      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  25°C)  = 9914
+      Specific Conductance (µS/cm,  25°C)  = 9913
                           Density (g/cm³)  =   1.00265
                                Volume (L)  =   1.00583
                         Viscosity (mPa s)  =   0.89480
diff --git a/ex9.out b/ex9.out
index 38a8cab1..bbae3a73 100644
--- a/ex9.out
+++ b/ex9.out
@@ -9,6 +9,7 @@ Reading data base.
 	SOLUTION_MASTER_SPECIES
 	SOLUTION_SPECIES
 	PHASES
+	GAS_BINARY_PARAMETERS
 	EXCHANGE_MASTER_SPECIES
 	EXCHANGE_SPECIES
 	SURFACE_MASTER_SPECIES

From b34eedb91d08cd3b5fd34a70311fad8c14c7854d Mon Sep 17 00:00:00 2001
From: Darth Vader <darth@empire.com>
Date: Thu, 14 Nov 2024 01:37:56 +0000
Subject: [PATCH 238/384] Squashed 'phreeqcpp/' changes from ccb9ba3..f5587da

f5587da Made GAS_BINARY_PARAMETERS backward compatible
f57db33 GAS_BINARY_PARAMETERS implemented. gas_binary_parameters test case
f4f1f69 Tweaked H+ viscosity in databases, new test cases fig1 and H_HCl_HBr

git-subtree-dir: phreeqcpp
git-subtree-split: f5587dae0a068b1346a04108be71e266860e4706
---
 Phreeqc.cpp                  |   1 +
 Phreeqc.h                    |   3 +
 PhreeqcKeywords/Keywords.cpp |   4 +-
 PhreeqcKeywords/Keywords.h   |   1 +
 basicsubs.cpp                |   6 +-
 gases.cpp                    | 116 +++++++++++++++++++++++++----------
 prep.cpp                     |  64 +++++++++----------
 read.cpp                     | 100 ++++++++++++++++++++++++++++++
 8 files changed, 229 insertions(+), 66 deletions(-)

diff --git a/Phreeqc.cpp b/Phreeqc.cpp
index 672b22d2..c5c892c4 100644
--- a/Phreeqc.cpp
+++ b/Phreeqc.cpp
@@ -1756,6 +1756,7 @@ Phreeqc::InternalCopy(const Phreeqc* pSrc)
 	b2 = pSrc->b2;
 	b_sum = pSrc->b_sum;
 	R_TK = pSrc->R_TK;
+	gas_binary_parameters = pSrc->gas_binary_parameters;
 	/* input.cpp ------------------------------- */
 	check_line_return = 0;
 	reading_db = FALSE;
diff --git a/Phreeqc.h b/Phreeqc.h
index ddff8262..cd542516 100644
--- a/Phreeqc.h
+++ b/Phreeqc.h
@@ -473,6 +473,7 @@ public:
 #endif
 	int calc_gas_pressures(void);
 	int calc_fixed_volume_gas_pressures(void);
+	double calc_gas_binary_parameter(std::string name1, std::string name2) const;
 	int calc_ss_fractions(void);
 	int gammas(LDBLE mu);
 	int gammas_a_f(int i);
@@ -700,6 +701,7 @@ public:
 	int read_rate_parameters_svd(void);
 	int read_rate_parameters_hermanska(void);
 	int read_mean_gammas(void);
+	int read_gas_binary_parameters(void);
 	int read_mix(void);
 	int read_entity_mix(std::map<int, cxxMix>& mix_map);
 	//int read_solution_mix(void);
@@ -1674,6 +1676,7 @@ protected:
 	std::vector<double> x_arg, res_arg, scratch;
 	/* gases.cpp ------------------------------- */
 	LDBLE a_aa_sum, b2, b_sum, R_TK;
+	std::map < std::pair<std::string, std::string>, double > gas_binary_parameters;
 
 	/* input.cpp ------------------------------- */
 	int check_line_return;
diff --git a/PhreeqcKeywords/Keywords.cpp b/PhreeqcKeywords/Keywords.cpp
index 8b0e8c00..590fc597 100644
--- a/PhreeqcKeywords/Keywords.cpp
+++ b/PhreeqcKeywords/Keywords.cpp
@@ -134,6 +134,7 @@ std::map<const std::string, Keywords::KEYWORDS>::value_type("rate_parameters_pk"
 std::map<const std::string, Keywords::KEYWORDS>::value_type("rate_parameters_svd",          Keywords::KEY_RATE_PARAMETERS_SVD),
 std::map<const std::string, Keywords::KEYWORDS>::value_type("rate_parameters_hermanska",    Keywords::KEY_RATE_PARAMETERS_HERMANSKA),
 std::map<const std::string, Keywords::KEYWORDS>::value_type("mean_gammas",                  Keywords::KEY_MEAN_GAMMAS),
+std::map<const std::string, Keywords::KEYWORDS>::value_type("gas_binary_parameters",        Keywords::KEY_GAS_BINARY_PARAMETERS),
 std::map<const std::string, Keywords::KEYWORDS>::value_type("solution_mix", 	            Keywords::KEY_SOLUTION_MIX),
 std::map<const std::string, Keywords::KEYWORDS>::value_type("mix_solution", 	            Keywords::KEY_SOLUTION_MIX),
 std::map<const std::string, Keywords::KEYWORDS>::value_type("exchange_mix", 	            Keywords::KEY_EXCHANGE_MIX),
@@ -228,7 +229,8 @@ std::map<Keywords::KEYWORDS, const std::string>::value_type(Keywords::KEY_REACTI
 std::map<Keywords::KEYWORDS, const std::string>::value_type(Keywords::KEY_RATE_PARAMETERS_PK,		    "RATE_PARAMETERS_PK"),
 std::map<Keywords::KEYWORDS, const std::string>::value_type(Keywords::KEY_RATE_PARAMETERS_SVD,		    "RATE_PARAMETERS_SVD"),
 std::map<Keywords::KEYWORDS, const std::string>::value_type(Keywords::KEY_RATE_PARAMETERS_HERMANSKA,    "RATE_PARAMETERS_HERMANSKA"),
-std::map<Keywords::KEYWORDS, const std::string>::value_type(Keywords::KEY_MEAN_GAMMAS,		            "RATE_MEAN_GAMMAS"),
+std::map<Keywords::KEYWORDS, const std::string>::value_type(Keywords::KEY_MEAN_GAMMAS,		            "MEAN_GAMMAS"),
+std::map<Keywords::KEYWORDS, const std::string>::value_type(Keywords::KEY_GAS_BINARY_PARAMETERS,		"GAS_BINARY_PARAMETERS"),
 std::map<Keywords::KEYWORDS, const std::string>::value_type(Keywords::KEY_SOLUTION_MIX,		            "SOLUTION_MIX"),
 std::map<Keywords::KEYWORDS, const std::string>::value_type(Keywords::KEY_EXCHANGE_MIX,		            "EXCHANGE_MIX"),
 std::map<Keywords::KEYWORDS, const std::string>::value_type(Keywords::KEY_GAS_PHASE_MIX,		        "GAS_PHASE_MIX"),
diff --git a/PhreeqcKeywords/Keywords.h b/PhreeqcKeywords/Keywords.h
index 06de5596..ae10e6fa 100644
--- a/PhreeqcKeywords/Keywords.h
+++ b/PhreeqcKeywords/Keywords.h
@@ -80,6 +80,7 @@ public:
 		KEY_RATE_PARAMETERS_SVD,
 		KEY_RATE_PARAMETERS_HERMANSKA,
 		KEY_MEAN_GAMMAS,
+		KEY_GAS_BINARY_PARAMETERS,
 		KEY_SOLUTION_MIX,
 		KEY_EXCHANGE_MIX,
 		KEY_GAS_PHASE_MIX,
diff --git a/basicsubs.cpp b/basicsubs.cpp
index 917353da..adac2736 100644
--- a/basicsubs.cpp
+++ b/basicsubs.cpp
@@ -420,7 +420,7 @@ calc_SC(void)
 		q = 1 / ((t1 / z_plus + (1 - t1) / z_min) * (z_min + z_plus));
 		sqrt_q = sqrt(q);
 
-		// B1 = relaxtion, B2 = electrophoresis in ll = (ll0 - B2 * sqrt(mu) / f2(1 + ka)) * (1 - B1 * sqrt(mu) / f1(1 + ka))
+		// B1 = relaxation, B2 = electrophoresis in ll = (ll0 - B2 * sqrt(mu) / f2(1 + ka)) * (1 - B1 * sqrt(mu) / f1(1 + ka))
 		a = 1.60218e-19 * 1.60218e-19 / (6 * pi);
 		B1 = a / (2 * 8.8542e-12 * eps_r * 1.38066e-23 * tk_x) * q / (1 + sqrt_q) * DH_B * 1e10 * z_plus * z_min;  // DH_B is per Angstrom (*1e10)
 		B2 = a * AVOGADRO / viscos_0 * DH_B * 1e17;  // DH_B per Angstrom (*1e10), viscos in mPa.s (*1e3), B2 in cm2 (*1e4)
@@ -486,8 +486,10 @@ calc_SC(void)
 					//av += 0 * t1;
 				}
 				Dw *= Dw_SC * l_z;
-				if (!a2 || !strcmp(s_x[i]->name, "H+"))
+				if (!a2)
 					t1 = 1;
+				else if (!strcmp(s_x[i]->name, "H+"))
+					t1 = pow(1 + mu_x, a2);
 				else
 				{
 					v0 = calc_vm0(s_x[i]->name, tc_x, 1, 0);
diff --git a/gases.cpp b/gases.cpp
index bfcc64d7..dea1e551 100644
--- a/gases.cpp
+++ b/gases.cpp
@@ -432,36 +432,37 @@ calc_PR(void)
 				continue;
 			a_aa = sqrt(phase_ptr->pr_a * phase_ptr->pr_alpha *
 				        phase_ptr1->pr_a * phase_ptr1->pr_alpha);
-			if (!strcmp(phase_ptr->name, "H2O(g)"))
-			{
-				if (!strcmp(phase_ptr1->name, "CO2(g)"))
-					a_aa *= 0.81; // Soreide and Whitson, 1992, FPE 77, 217
-				else if (!strcmp(phase_ptr1->name, "H2S(g)") || !strcmp(phase_ptr1->name, "H2Sg(g)"))
-					a_aa *= 0.81;
-				else if (!strcmp(phase_ptr1->name, "CH4(g)") || !strcmp(phase_ptr1->name, "Mtg(g)") || !strcmp(phase_ptr1->name, "Methane(g)"))
-					a_aa *= 0.51;
-				else if (!strcmp(phase_ptr1->name, "N2(g)") || !strcmp(phase_ptr1->name, "Ntg(g)"))
-					a_aa *= 0.51;
-				else if (!strcmp(phase_ptr1->name, "Ethane(g)"))
-					a_aa *= 0.51;
-				else if (!strcmp(phase_ptr1->name, "Propane(g)"))
-					a_aa *= 0.45;
-			}
-			if (!strcmp(phase_ptr1->name, "H2O(g)"))
-			{
-				if (!strcmp(phase_ptr->name, "CO2(g)"))
-					a_aa *= 0.81;
-				else if (!strcmp(phase_ptr->name, "H2S(g)") || !strcmp(phase_ptr->name, "H2Sg(g)"))
-					a_aa *= 0.81;
-				else if (!strcmp(phase_ptr->name, "CH4(g)") || !strcmp(phase_ptr->name, "Mtg(g)") || !strcmp(phase_ptr->name, "Methane(g)"))
-					a_aa *= 0.51;
-				else if (!strcmp(phase_ptr->name, "N2(g)") || !strcmp(phase_ptr->name, "Ntg(g)"))
-					a_aa *= 0.51;
-				else if (!strcmp(phase_ptr->name, "Ethane(g)"))
-					a_aa *= 0.51;
-				else if (!strcmp(phase_ptr->name, "Propane(g)"))
-					a_aa *= 0.45;
-			}
+			a_aa *= calc_gas_binary_parameter(phase_ptr->name, phase_ptr1->name);
+			//if (!strcmp(phase_ptr->name, "H2O(g)"))
+			//{
+			//	if (!strcmp(phase_ptr1->name, "CO2(g)"))
+			//		a_aa *= 0.81; // Soreide and Whitson, 1992, FPE 77, 217
+			//	else if (!strcmp(phase_ptr1->name, "H2S(g)") || !strcmp(phase_ptr1->name, "H2Sg(g)"))
+			//		a_aa *= 0.81;
+			//	else if (!strcmp(phase_ptr1->name, "CH4(g)") || !strcmp(phase_ptr1->name, "Mtg(g)") || !strcmp(phase_ptr1->name, "Methane(g)"))
+			//		a_aa *= 0.51;
+			//	else if (!strcmp(phase_ptr1->name, "N2(g)") || !strcmp(phase_ptr1->name, "Ntg(g)"))
+			//		a_aa *= 0.51;
+			//	else if (!strcmp(phase_ptr1->name, "Ethane(g)"))
+			//		a_aa *= 0.51;
+			//	else if (!strcmp(phase_ptr1->name, "Propane(g)"))
+			//		a_aa *= 0.45;
+			//}
+			//if (!strcmp(phase_ptr1->name, "H2O(g)"))
+			//{
+			//	if (!strcmp(phase_ptr->name, "CO2(g)"))
+			//		a_aa *= 0.81;
+			//	else if (!strcmp(phase_ptr->name, "H2S(g)") || !strcmp(phase_ptr->name, "H2Sg(g)"))
+			//		a_aa *= 0.81;
+			//	else if (!strcmp(phase_ptr->name, "CH4(g)") || !strcmp(phase_ptr->name, "Mtg(g)") || !strcmp(phase_ptr->name, "Methane(g)"))
+			//		a_aa *= 0.51;
+			//	else if (!strcmp(phase_ptr->name, "N2(g)") || !strcmp(phase_ptr->name, "Ntg(g)"))
+			//		a_aa *= 0.51;
+			//	else if (!strcmp(phase_ptr->name, "Ethane(g)"))
+			//		a_aa *= 0.51;
+			//	else if (!strcmp(phase_ptr->name, "Propane(g)"))
+			//		a_aa *= 0.45;
+			//}
 			a_aa_sum += phase_ptr->fraction_x * phase_ptr1->fraction_x * a_aa;
 			a_aa_sum2 += phase_ptr1->fraction_x * a_aa;
 		}
@@ -566,12 +567,14 @@ calc_PR(void)
 			if (ri + rq / 2 <= 0)
 			{
 				V_m = pow(ri - rq / 2, one_3) + pow(- ri - rq / 2, one_3) - r3[1] / 3;
-			} else
+			}
+			else
 			{
 				ri = - pow(ri + rq / 2, one_3);
 				V_m = ri - rp / (3.0 * ri) - r3[1] / 3;
 			}
-		} else // use complex plane...
+		}
+		else // use complex plane...
 		{
 			ri = sqrt(- rp3 / 27); // rp < 0
 			ri1 = acos(- rq / 2 / ri);
@@ -695,3 +698,52 @@ calc_fixed_volume_gas_pressures(void)
 
 	return (OK);
 }
+/* ---------------------------------------------------------------------- */
+double Phreeqc::
+calc_gas_binary_parameter(std::string name1, std::string name2) const
+/* ---------------------------------------------------------------------- */
+{
+	double f = 1.0;
+	std::pair < std::string, std::string > p;
+	p = { name1, name2 };
+	std::map<std::pair<std::string, std::string>, double>::const_iterator gas_pair_it;
+	gas_pair_it = gas_binary_parameters.find(p);
+	if (gas_pair_it != gas_binary_parameters.end())
+	{
+		f = (1.0 - gas_pair_it->second);
+	}
+	else
+	{
+		if (!strcmp(name1.c_str(), "H2O(g)"))
+		{
+			if (!strcmp(name2.c_str(), "CO2(g)"))
+				f = 0.81; // Soreide and Whitson, 1992, FPE 77, 217
+			else if (!strcmp(name2.c_str(), "H2S(g)") || !strcmp(name2.c_str(), "H2Sg(g)"))
+				f = 0.81;
+			else if (!strcmp(name2.c_str(), "CH4(g)") || !strcmp(name2.c_str(), "Mtg(g)") || !strcmp(name2.c_str(), "Methane(g)"))
+				f = 0.51;
+			else if (!strcmp(name2.c_str(), "N2(g)") || !strcmp(name2.c_str(), "Ntg(g)"))
+				f = 0.51;
+			else if (!strcmp(name2.c_str(), "Ethane(g)"))
+				f = 0.51;
+			else if (!strcmp(name2.c_str(), "Propane(g)"))
+				f = 0.45;
+		}
+		if (!strcmp(name2.c_str(), "H2O(g)"))
+		{
+			if (!strcmp(name1.c_str(), "CO2(g)"))
+				f = 0.81;
+			else if (!strcmp(name1.c_str(), "H2S(g)") || !strcmp(name1.c_str(), "H2Sg(g)"))
+				f = 0.81;
+			else if (!strcmp(name1.c_str(), "CH4(g)") || !strcmp(name1.c_str(), "Mtg(g)") || !strcmp(name1.c_str(), "Methane(g)"))
+				f = 0.51;
+			else if (!strcmp(name1.c_str(), "N2(g)") || !strcmp(name1.c_str(), "Ntg(g)"))
+				f = 0.51;
+			else if (!strcmp(name1.c_str(), "Ethane(g)"))
+				f = 0.51;
+			else if (!strcmp(name1.c_str(), "Propane(g)"))
+				f = 0.45;
+		}
+	}
+	return f;
+}
\ No newline at end of file
diff --git a/prep.cpp b/prep.cpp
index fb867e08..9ab2668e 100644
--- a/prep.cpp
+++ b/prep.cpp
@@ -3843,36 +3843,37 @@ calc_PR(std::vector<class phase *> phase_ptrs, LDBLE P, LDBLE TK, LDBLE V_m)
 				continue;
 			a_aa = sqrt(phase_ptr->pr_a * phase_ptr->pr_alpha *
 				        phase_ptr1->pr_a * phase_ptr1->pr_alpha);
-			if (!strcmp(phase_ptr->name, "H2O(g)"))
-			{
-				if (!strcmp(phase_ptr1->name, "CO2(g)"))
-					a_aa *= 0.81; // Soreide and Whitson, 1992, FPE 77, 217
-				else if (!strcmp(phase_ptr1->name, "H2S(g)") || !strcmp(phase_ptr1->name, "H2Sg(g)"))
-					a_aa *= 0.81;
-				else if (!strcmp(phase_ptr1->name, "CH4(g)") || !strcmp(phase_ptr1->name, "Mtg(g)") || !strcmp(phase_ptr1->name, "Methane(g)"))
-					a_aa *= 0.51;
-				else if (!strcmp(phase_ptr1->name, "N2(g)") || !strcmp(phase_ptr1->name, "Ntg(g)"))
-					a_aa *= 0.51;
-				else if (!strcmp(phase_ptr1->name, "Ethane(g)"))
-					a_aa *= 0.51;
-				else if (!strcmp(phase_ptr1->name, "Propane(g)"))
-					a_aa *= 0.45;
-			}
-			if (!strcmp(phase_ptr1->name, "H2O(g)"))
-			{
-				if (!strcmp(phase_ptr->name, "CO2(g)"))
-					a_aa *= 0.81;
-				else if (!strcmp(phase_ptr->name, "H2S(g)") || !strcmp(phase_ptr->name, "H2Sg(g)"))
-					a_aa *= 0.81;
-				else if (!strcmp(phase_ptr->name, "CH4(g)") || !strcmp(phase_ptr->name, "Mtg(g)") || !strcmp(phase_ptr->name, "Methane(g)"))
-					a_aa *= 0.51;
-				else if (!strcmp(phase_ptr->name, "N2(g)") || !strcmp(phase_ptr->name, "Ntg(g)"))
-					a_aa *= 0.51;
-				else if (!strcmp(phase_ptr->name, "Ethane(g)"))
-					a_aa *= 0.51;
-				else if (!strcmp(phase_ptr->name, "Propane(g)"))
-					a_aa *= 0.45;
-			}
+			a_aa *= calc_gas_binary_parameter(phase_ptr->name, phase_ptr1->name);
+			//if (!strcmp(phase_ptr->name, "H2O(g)"))
+			//{
+			//	if (!strcmp(phase_ptr1->name, "CO2(g)"))
+			//		a_aa *= 0.81; // Soreide and Whitson, 1992, FPE 77, 217
+			//	else if (!strcmp(phase_ptr1->name, "H2S(g)") || !strcmp(phase_ptr1->name, "H2Sg(g)"))
+			//		a_aa *= 0.81;
+			//	else if (!strcmp(phase_ptr1->name, "CH4(g)") || !strcmp(phase_ptr1->name, "Mtg(g)") || !strcmp(phase_ptr1->name, "Methane(g)"))
+			//		a_aa *= 0.51;
+			//	else if (!strcmp(phase_ptr1->name, "N2(g)") || !strcmp(phase_ptr1->name, "Ntg(g)"))
+			//		a_aa *= 0.51;
+			//	else if (!strcmp(phase_ptr1->name, "Ethane(g)"))
+			//		a_aa *= 0.51;
+			//	else if (!strcmp(phase_ptr1->name, "Propane(g)"))
+			//		a_aa *= 0.45;
+			//}
+			//if (!strcmp(phase_ptr1->name, "H2O(g)"))
+			//{
+			//	if (!strcmp(phase_ptr->name, "CO2(g)"))
+			//		a_aa *= 0.81;
+			//	else if (!strcmp(phase_ptr->name, "H2S(g)") || !strcmp(phase_ptr->name, "H2Sg(g)"))
+			//		a_aa *= 0.81;
+			//	else if (!strcmp(phase_ptr->name, "CH4(g)") || !strcmp(phase_ptr->name, "Mtg(g)") || !strcmp(phase_ptr->name, "Methane(g)"))
+			//		a_aa *= 0.51;
+			//	else if (!strcmp(phase_ptr->name, "N2(g)") || !strcmp(phase_ptr->name, "Ntg(g)"))
+			//		a_aa *= 0.51;
+			//	else if (!strcmp(phase_ptr->name, "Ethane(g)"))
+			//		a_aa *= 0.51;
+			//	else if (!strcmp(phase_ptr->name, "Propane(g)"))
+			//		a_aa *= 0.45;
+			//}
 			a_aa_sum += phase_ptr->fraction_x * phase_ptr1->fraction_x * a_aa;
 			a_aa_sum2 += phase_ptr1->fraction_x * a_aa;
 		}
@@ -3946,7 +3947,8 @@ calc_PR(std::vector<class phase *> phase_ptrs, LDBLE P, LDBLE TK, LDBLE V_m)
 		}
 		if (P <= 0) // iterations = -1
 			P = 1;
-	} else
+	}
+	else
 	{
 		if (P < 1e-10)
 			P = 1e-10;
diff --git a/read.cpp b/read.cpp
index bb451db6..1b0bb84d 100644
--- a/read.cpp
+++ b/read.cpp
@@ -147,6 +147,9 @@ read_input(void)
 		case Keywords::KEY_MEAN_GAMMAS:
 			read_mean_gammas();
 			break;
+		case Keywords::KEY_GAS_BINARY_PARAMETERS:
+			read_gas_binary_parameters();
+			break;
 		case Keywords::KEY_SOLUTION_MIX:
 			//read_solution_mix();
 			read_entity_mix(Rxn_solution_mix_map);
@@ -2551,6 +2554,103 @@ read_mean_gammas(void)
 }
 /* ---------------------------------------------------------------------- */
 int Phreeqc::
+read_gas_binary_parameters(void)
+/* ---------------------------------------------------------------------- */
+{
+	/*
+	 *      Reads GAS_BINARY_PARAMETERS data
+	 *
+	 *      Arguments:
+	 *	 none
+	 *
+	 *      Returns:
+	 *	 KEYWORD if keyword encountered, input_error may be incremented if
+	 *		    a keyword is encountered in an unexpected position
+	 *	 EOF     if eof encountered while reading mass balance concentrations
+	 *	 ERROR   if error occurred reading data
+	 *
+	 */
+	std::string token;
+	int return_value, opt;
+	const char* next_char;
+	const char* opt_list[] = {
+		"xxxx",					/* 0 */
+	};
+	int count_opt_list = 0;
+	/*
+	 *   Read rate parameters
+	 */
+	return_value = UNKNOWN;
+	for (;;)
+	{
+		opt = get_option(opt_list, count_opt_list, &next_char);
+		switch (opt)
+		{
+		case OPTION_EOF:		/* end of file */
+			return_value = EOF;
+			break;
+		case OPTION_KEYWORD:	/* keyword */
+			return_value = KEYWORD;
+			break;
+		case OPTION_DEFAULT:	/* add to gas_binary_parameters map */
+		{
+			bool error = false;
+			std::string gas1, gas2;
+			int j = copy_token(token, &next_char);
+			if (j != EMPTY)
+			{
+				gas1 = token;
+			}
+			else
+			{
+				error = true;
+			}
+			j = copy_token(token, &next_char);
+			if (j != EMPTY)
+			{
+				gas2 = token;
+			}
+			else
+			{
+				error = true;
+			}
+			j = copy_token(token, &next_char);
+			double d;
+			if (j != EMPTY)
+			{
+				j = sscanf(token.c_str(), SCANFORMAT, &d);
+			}
+			else
+			{
+				error = true;
+			}
+			if (!error)
+			{
+				std::pair<std::string, std::string> p;
+				p = { gas1, gas2 };
+				gas_binary_parameters[p] = d;
+				p = { gas2, gas1 };
+				gas_binary_parameters[p] = d;
+			}
+			else
+			{
+				error_msg("Error reading gas binary parameter", CONTINUE);
+			}
+		}
+		break;
+		case OPTION_ERROR:
+			input_error++;
+			error_msg("Unknown input in GAS_BINARY_PARAMETERS keyword.", CONTINUE);
+			error_msg(line_save, CONTINUE);
+			break;
+		}
+		if (return_value == EOF || return_value == KEYWORD)
+			break;
+	}
+	return (return_value);
+}
+/* ---------------------------------------------------------------------- */
+int Phreeqc::
 read_rate_parameters_svd(void)
 /* ---------------------------------------------------------------------- */
 {

From 70e57ae2d734c2f7e7985f3361c6b10be6fc3324 Mon Sep 17 00:00:00 2001
From: "Charlton, Scott R" <charlton@usgs.gov>
Date: Thu, 14 Nov 2024 09:49:46 -0700
Subject: [PATCH 239/384] Added PHREEQCI fix

---
 RELEASE.TXT | 7 +++++++
 1 file changed, 7 insertions(+)

diff --git a/RELEASE.TXT b/RELEASE.TXT
index 29a685ed..7402e4bb 100644
--- a/RELEASE.TXT
+++ b/RELEASE.TXT
@@ -1,4 +1,11 @@
 Version @PHREEQC_VER@: @PHREEQC_DATE@
+
+	-----------------
+	November 13, 2024
+	-----------------
+	PHREEQCI: Resolved a bug that caused a buffer overflow and led to PHREEQCI
+	freezing when loaded under the Simplified Chinese locale.
+
 	-----------------
 	November 11, 2024
 	-----------------

From 44aaa0e612d11fca64338ae8f88f79d238e71740 Mon Sep 17 00:00:00 2001
From: David Parkhurst <dlparkhurst@gmail.com>
Date: Sat, 16 Nov 2024 12:00:50 -0700
Subject: [PATCH 240/384] updated Release.txt for diffuse layer error.

---
 RELEASE.TXT | 8 ++++++++
 1 file changed, 8 insertions(+)

diff --git a/RELEASE.TXT b/RELEASE.TXT
index 29a685ed..4ce04e59 100644
--- a/RELEASE.TXT
+++ b/RELEASE.TXT
@@ -1,4 +1,12 @@
 Version @PHREEQC_VER@: @PHREEQC_DATE@
+	-----------------
+	November 15, 2024
+	-----------------
+	PhreeqcRM: Fixed a bug when the diffuse-layer was lost in a PhreeqcRM calculation
+	with a Runge-Kutta integration and the rate went to zero. The error produced charge 
+	imbalance because the surface transformed to a no-EDL surface; charge accumulated
+	on the surface was balance by a charge imbalance in the solution. 
+	
 	-----------------
 	November 11, 2024
 	-----------------

From ef355d837638ea2bbaf9b92ea5081b5f9b2f3432 Mon Sep 17 00:00:00 2001
From: David Parkhurst <dlparkhurst@gmail.com>
Date: Sat, 16 Nov 2024 12:31:29 -0700
Subject: [PATCH 241/384] tweak to Release.txt

---
 RELEASE.TXT | 13 ++++++-------
 1 file changed, 6 insertions(+), 7 deletions(-)

diff --git a/RELEASE.TXT b/RELEASE.TXT
index ecef71c2..dca50812 100644
--- a/RELEASE.TXT
+++ b/RELEASE.TXT
@@ -1,11 +1,4 @@
 Version @PHREEQC_VER@: @PHREEQC_DATE@
-
-	-----------------
-	November 13, 2024
-	-----------------
-	PHREEQCI: Resolved a bug that caused a buffer overflow and led to PHREEQCI
-	freezing when loaded under the Simplified Chinese locale.
-
 	-----------------
 	November 15, 2024
 	-----------------
@@ -13,6 +6,12 @@ Version @PHREEQC_VER@: @PHREEQC_DATE@
 	with a Runge-Kutta integration and the rate went to zero. The error produced charge 
 	imbalance because the surface transformed to a no-EDL surface; charge accumulated
 	on the surface was balance by a charge imbalance in the solution. 
+
+	-----------------
+	November 13, 2024
+	-----------------
+	PHREEQCI: Resolved a bug that caused a buffer overflow and led to PHREEQCI
+	freezing when loaded under the Simplified Chinese locale.
 	
 	-----------------
 	November 11, 2024

From fd438d3e1f3c02dafee64fa92caea2a4c65344e8 Mon Sep 17 00:00:00 2001
From: David Parkhurst <dlparkhurst@gmail.com>
Date: Sat, 16 Nov 2024 14:41:37 -0700
Subject: [PATCH 242/384] slight changes to Release.txt

---
 RELEASE.TXT | 8 ++++----
 1 file changed, 4 insertions(+), 4 deletions(-)

diff --git a/RELEASE.TXT b/RELEASE.TXT
index dca50812..145842f6 100644
--- a/RELEASE.TXT
+++ b/RELEASE.TXT
@@ -2,10 +2,10 @@ Version @PHREEQC_VER@: @PHREEQC_DATE@
 	-----------------
 	November 15, 2024
 	-----------------
-	PhreeqcRM: Fixed a bug when the diffuse-layer was lost in a PhreeqcRM calculation
+	PhreeqcRM: Fixed a bug when the diffuse-layer disappeared in a PhreeqcRM calculation
 	with a Runge-Kutta integration and the rate went to zero. The error produced charge 
 	imbalance because the surface transformed to a no-EDL surface; charge accumulated
-	on the surface was balance by a charge imbalance in the solution. 
+	on the surface and was balanced by an opposite charge imbalance in the solution. 
 
 	-----------------
 	November 13, 2024
@@ -36,8 +36,8 @@ Version @PHREEQC_VER@: @PHREEQC_DATE@
 	-----------------
 	November 7, 2024
 	-----------------
-	PhreeqcRM: Fixed a bug when multiple PhreeqcRM instances were created with 
-	debug compilation. Some debugging code caused a failure if the instances did
+	PhreeqcRM: Fixed a bug when multiple PhreeqcRM instances were created in Fortran
+	with debug compilation. Some debugging code caused a failure if the instances did
 	not have the same number of cells. 
 	
 	-----------------

From 8184121c90728d5026fa0485302e4584a559ffd8 Mon Sep 17 00:00:00 2001
From: Darth Vader <darth@empire.com>
Date: Mon, 18 Nov 2024 21:28:16 +0000
Subject: [PATCH 243/384] Squashed 'phreeqcpp/' changes from f5587da..b576c75

b576c75 two fixes for charge balance error when using PhreeqcRM.

git-subtree-dir: phreeqcpp
git-subtree-split: b576c752b474cafb9036e6c7b387cfc61d8f6c8d
---
 kinetics.cpp | 14 +++++++-------
 mainsubs.cpp |  3 ++-
 2 files changed, 9 insertions(+), 8 deletions(-)

diff --git a/kinetics.cpp b/kinetics.cpp
index 2f6f6592..8b427856 100644
--- a/kinetics.cpp
+++ b/kinetics.cpp
@@ -1880,13 +1880,13 @@ set_reaction(int i, int use_mix, int use_kinetics)
 /*
  *   Find surface
  */
-	if (use.Get_surface_in() && use.Get_kinetics_in() && use.Get_kinetics_ptr() && !use.Get_kinetics_ptr()->Get_use_cvode() && reaction_step > 1)
-	{
-		// use.Set_surface_ptr(Utilities::Rxn_find(Rxn_surface_map, i));
-		// appt: we may come here with zero kinetic reaction, but surface may have to keep DONNAN_DL
-	}
-	else
-		dl_type_x = cxxSurface::NO_DL;
+	//if (use.Get_surface_in() && use.Get_kinetics_in() && use.Get_kinetics_ptr() && !use.Get_kinetics_ptr()->Get_use_cvode() && reaction_step > 1)
+	//{
+	//	// use.Set_surface_ptr(Utilities::Rxn_find(Rxn_surface_map, i));
+	//	// appt: we may come here with zero kinetic reaction, but surface may have to keep DONNAN_DL
+	//}
+	//else
+	//	dl_type_x = cxxSurface::NO_DL;
 	if (use.Get_surface_in() == TRUE)
 	{
 		use.Set_surface_ptr(Utilities::Rxn_find(Rxn_surface_map, i));
diff --git a/mainsubs.cpp b/mainsubs.cpp
index 27cb9ad2..ba317af0 100644
--- a/mainsubs.cpp
+++ b/mainsubs.cpp
@@ -1444,7 +1444,8 @@ xsurface_save(int n_user)
 	temp_surface.Set_n_user(n_user);
 	temp_surface.Set_n_user_end(n_user);
 	temp_surface.Set_new_def(false);
-	temp_surface.Set_dl_type(dl_type_x);
+	//temp_surface.Set_dl_type(dl_type_x);
+	temp_surface.Set_dl_type(use.Get_surface_ptr()->Get_dl_type());
 	temp_surface.Set_solution_equilibria(false);
 	temp_surface.Set_n_solution(-999);
 

From 3fd5b896c90fe029b01f96490c6dc786bcf59f68 Mon Sep 17 00:00:00 2001
From: "Charlton, Scott R" <charlton@usgs.gov>
Date: Mon, 18 Nov 2024 18:10:42 -0700
Subject: [PATCH 244/384] 59 compiler error on macos (#60)

* Closes usgs-coupled/iphreeqc#59
---
 phreeqcpp/gases.cpp | 3 +--
 phreeqcpp/read.cpp  | 7 ++-----
 2 files changed, 3 insertions(+), 7 deletions(-)

diff --git a/phreeqcpp/gases.cpp b/phreeqcpp/gases.cpp
index dea1e551..924be9b8 100644
--- a/phreeqcpp/gases.cpp
+++ b/phreeqcpp/gases.cpp
@@ -704,8 +704,7 @@ calc_gas_binary_parameter(std::string name1, std::string name2) const
 /* ---------------------------------------------------------------------- */
 {
 	double f = 1.0;
-	std::pair < std::string, std::string > p;
-	p = { name1, name2 };
+	std::pair<std::string, std::string> p(name1, name2);
 	std::map<std::pair<std::string, std::string>, double>::const_iterator gas_pair_it;
 	gas_pair_it = gas_binary_parameters.find(p);
 	if (gas_pair_it != gas_binary_parameters.end())
diff --git a/phreeqcpp/read.cpp b/phreeqcpp/read.cpp
index 1b0bb84d..3ed98d7c 100644
--- a/phreeqcpp/read.cpp
+++ b/phreeqcpp/read.cpp
@@ -2626,11 +2626,8 @@ read_gas_binary_parameters(void)
 			}
 			if (!error)
 			{
-				std::pair<std::string, std::string> p;
-				p = { gas1, gas2 };
-				gas_binary_parameters[p] = d;
-				p = { gas2, gas1 };
-				gas_binary_parameters[p] = d;
+				gas_binary_parameters[std::make_pair(gas1, gas2)] = d;
+				gas_binary_parameters[std::make_pair(gas2, gas1)] = d;
 			}
 			else
 			{

From 8b2126270cef5a100baee75a4598dcda71252cd6 Mon Sep 17 00:00:00 2001
From: "Charlton, Scott R." <charlton@usgs.gov>
Date: Mon, 18 Nov 2024 18:10:42 -0700
Subject: [PATCH 245/384] 59 compiler error on macos (#60)

* Closes usgs-coupled/iphreeqc#59
---
 phreeqcpp/gases.cpp | 3 +--
 phreeqcpp/read.cpp  | 7 ++-----
 2 files changed, 3 insertions(+), 7 deletions(-)

diff --git a/phreeqcpp/gases.cpp b/phreeqcpp/gases.cpp
index dea1e551..924be9b8 100644
--- a/phreeqcpp/gases.cpp
+++ b/phreeqcpp/gases.cpp
@@ -704,8 +704,7 @@ calc_gas_binary_parameter(std::string name1, std::string name2) const
 /* ---------------------------------------------------------------------- */
 {
 	double f = 1.0;
-	std::pair < std::string, std::string > p;
-	p = { name1, name2 };
+	std::pair<std::string, std::string> p(name1, name2);
 	std::map<std::pair<std::string, std::string>, double>::const_iterator gas_pair_it;
 	gas_pair_it = gas_binary_parameters.find(p);
 	if (gas_pair_it != gas_binary_parameters.end())
diff --git a/phreeqcpp/read.cpp b/phreeqcpp/read.cpp
index 1b0bb84d..3ed98d7c 100644
--- a/phreeqcpp/read.cpp
+++ b/phreeqcpp/read.cpp
@@ -2626,11 +2626,8 @@ read_gas_binary_parameters(void)
 			}
 			if (!error)
 			{
-				std::pair<std::string, std::string> p;
-				p = { gas1, gas2 };
-				gas_binary_parameters[p] = d;
-				p = { gas2, gas1 };
-				gas_binary_parameters[p] = d;
+				gas_binary_parameters[std::make_pair(gas1, gas2)] = d;
+				gas_binary_parameters[std::make_pair(gas2, gas1)] = d;
 			}
 			else
 			{

From 80bf22d292021bc23620baa144f0a685fa73a82f Mon Sep 17 00:00:00 2001
From: Darth Vader <darth@empire.com>
Date: Tue, 19 Nov 2024 01:17:49 +0000
Subject: [PATCH 246/384] Squashed 'phreeqcpp/' changes from b576c75..c369020

c369020 59 compiler error on macos (#60)

git-subtree-dir: phreeqcpp
git-subtree-split: c369020dbdaee3179efad614d3e841ed4b470ccf
---
 gases.cpp | 3 +--
 read.cpp  | 7 ++-----
 2 files changed, 3 insertions(+), 7 deletions(-)

diff --git a/gases.cpp b/gases.cpp
index dea1e551..924be9b8 100644
--- a/gases.cpp
+++ b/gases.cpp
@@ -704,8 +704,7 @@ calc_gas_binary_parameter(std::string name1, std::string name2) const
 /* ---------------------------------------------------------------------- */
 {
 	double f = 1.0;
-	std::pair < std::string, std::string > p;
-	p = { name1, name2 };
+	std::pair<std::string, std::string> p(name1, name2);
 	std::map<std::pair<std::string, std::string>, double>::const_iterator gas_pair_it;
 	gas_pair_it = gas_binary_parameters.find(p);
 	if (gas_pair_it != gas_binary_parameters.end())
diff --git a/read.cpp b/read.cpp
index 1b0bb84d..3ed98d7c 100644
--- a/read.cpp
+++ b/read.cpp
@@ -2626,11 +2626,8 @@ read_gas_binary_parameters(void)
 			}
 			if (!error)
 			{
-				std::pair<std::string, std::string> p;
-				p = { gas1, gas2 };
-				gas_binary_parameters[p] = d;
-				p = { gas2, gas1 };
-				gas_binary_parameters[p] = d;
+				gas_binary_parameters[std::make_pair(gas1, gas2)] = d;
+				gas_binary_parameters[std::make_pair(gas2, gas1)] = d;
 			}
 			else
 			{

From 1421798482260cc1490c159749ca5554b3f4e391 Mon Sep 17 00:00:00 2001
From: "Charlton, Scott R" <charlton@usgs.gov>
Date: Tue, 19 Nov 2024 12:56:43 -0700
Subject: [PATCH 247/384] Re-encoded ex22 to utf-8

---
 ex22 | 4 ++--
 1 file changed, 2 insertions(+), 2 deletions(-)

diff --git a/ex22 b/ex22
index 5aa44f78..7309ad8e 100644
--- a/ex22
+++ b/ex22
@@ -11,7 +11,7 @@ REACTION
 INCREMENTAL_REACTIONS true
 
 USER_GRAPH 1 Example 22,
-  -chart_title "CO2 solubility at high pressures, 25 - 100 �C"
+  -chart_title "CO2 solubility at high pressures, 25 - 100 ºC"
  -plot_csv_file co2.dat
  -axis_titles "Pressure / atm" "CO2 / (mol/kgw)"
  -axis_scale x_axis 0 500
@@ -20,7 +20,7 @@ USER_GRAPH 1 Example 22,
  10 graph_x PR_P("CO2(g)")
  20 graph_y TOT("C(4)")
  -end
-USER_GRAPH 2 Example 22, P-Vm of CO2 gas, 25 - 150 �C
+USER_GRAPH 2 Example 22, P-Vm of CO2 gas, 25 - 150 ºC
  -chart_title "P-Vm of CO2 gas, data from Michels et al., 1935, 1937"
  -plot_csv_file co2_VP.dat
  -axis_titles "molar volume of CO2 gas / (L/mol)" "CO2 pressure / atm"

From 8bf423592e4a25662a9204d8da692f90dd6a4f45 Mon Sep 17 00:00:00 2001
From: "Charlton, Scott R" <charlton@usgs.gov>
Date: Tue, 19 Nov 2024 14:16:37 -0700
Subject: [PATCH 248/384] [phreeqc3] Updated outputs for 3.8.5

---
 ex22.out | 4 ++--
 1 file changed, 2 insertions(+), 2 deletions(-)

diff --git a/ex22.out b/ex22.out
index c955f765..c0201883 100644
--- a/ex22.out
+++ b/ex22.out
@@ -33,7 +33,7 @@ Reading input data for simulation 1.
 	 0 31*1
 	INCREMENTAL_REACTIONS true
 	USER_GRAPH 1 Example 22,
-	  -chart_title "CO2 solubility at high pressures, 25 - 100 �C"
+	  -chart_title "CO2 solubility at high pressures, 25 - 100 ºC"
 	 -plot_csv_file co2.dat
 	 -axis_titles "Pressure / atm" "CO2 / (mol/kgw)"
 	 -axis_scale x_axis 0 500
@@ -42,7 +42,7 @@ Reading input data for simulation 1.
 	 10 graph_x PR_P("CO2(g)")
 	 20 graph_y TOT("C(4)")
 	 -end
-	USER_GRAPH 2 Example 22, P-Vm of CO2 gas, 25 - 150 �C
+	USER_GRAPH 2 Example 22, P-Vm of CO2 gas, 25 - 150 ºC
 	 -chart_title "P-Vm of CO2 gas, data from Michels et al., 1935, 1937"
 	 -plot_csv_file co2_VP.dat
 	 -axis_titles "molar volume of CO2 gas / (L/mol)" "CO2 pressure / atm"

From 1a221cd778c932dbc43f6d7601a3e43985f3e935 Mon Sep 17 00:00:00 2001
From: David Parkhurst <dlparkhurst@gmail.com>
Date: Wed, 20 Nov 2024 14:49:09 -0700
Subject: [PATCH 249/384] (NH4)2SO4 database update from Tony

---
 Amm.dat           | 10 +++++-----
 phreeqc.dat       | 10 +++++-----
 phreeqc_rates.dat | 10 +++++-----
 3 files changed, 15 insertions(+), 15 deletions(-)

diff --git a/Amm.dat b/Amm.dat
index 604e8e32..d38840e9 100644
--- a/Amm.dat
+++ b/Amm.dat
@@ -316,11 +316,11 @@ AmmH+ = Amm + H+
 	-dw 2.28e-9
 AmmH+ + SO4-2 = AmmHSO4-
 #NH4+ + SO4-2 = NH4SO4-
-	-gamma 6.54 -0.08
-	-log_k 1.106;	-delta_h 4.3 kcal
-	-Vm -3.23 0 -68.42 0 -14.27 0 68.51 0 -0.4099 0.2339
-	-viscosity 0.24 0 0 3.3e-3 -0.1 0.528 0.748
-	-dw 1.35e-9 500 12.5 3 -1
+	-gamma 2.08 -0.0416
+	-log_k	1.211; -delta_h 8.56 kJ
+	-Vm -8.78 0 -36.09 0 -8.60 0 87.62 0 -0.3123 0.1172
+	-viscosity 0 0.116 -8.6e-3 0.159 -9.3e-3 0.522 0.627
+	-dw 0.9e-9 100 2.1 2 0
 H3BO3 = H2BO3- + H+
 	-log_k -9.24
 	-delta_h 3.224 kcal
diff --git a/phreeqc.dat b/phreeqc.dat
index 00ca4920..01cdbe3c 100644
--- a/phreeqc.dat
+++ b/phreeqc.dat
@@ -320,11 +320,11 @@ NH4+ = NH3 + H+
 	-dw 2.28e-9
 #AmmH+ + SO4-2 = AmmHSO4-
 NH4+ + SO4-2 = NH4SO4-
-	-gamma 6.54 -0.08
-	-log_k 1.106;	-delta_h 4.3 kcal
-	-Vm -3.23 0 -68.42 0 -14.27 0 68.51 0 -0.4099 0.2339
-	-viscosity 0.24 0 0 3.3e-3 -0.1 0.528 0.748
-	-dw 1.35e-9 500 12.5 3 -1
+	-gamma 2.08 -0.0416
+	-log_k	1.211; -delta_h 8.56 kJ
+	-Vm -8.78 0 -36.09 0 -8.60 0 87.62 0 -0.3123 0.1172
+	-viscosity 0 0.116 -8.6e-3 0.159 -9.3e-3 0.522 0.627
+	-dw 0.9e-9 100 2.1 2 0
 H3BO3 = H2BO3- + H+
 	-log_k -9.24
 	-delta_h 3.224 kcal
diff --git a/phreeqc_rates.dat b/phreeqc_rates.dat
index 9ee0f4d6..2c777a45 100644
--- a/phreeqc_rates.dat
+++ b/phreeqc_rates.dat
@@ -316,11 +316,11 @@ NH4+ = NH3 + H+
 	-dw 2.28e-9
 #AmmH+ + SO4-2 = AmmHSO4-
 NH4+ + SO4-2 = NH4SO4-
-	-gamma 6.54 -0.08
-	-log_k 1.106;	-delta_h 4.3 kcal
-	-Vm -3.23 0 -68.42 0 -14.27 0 68.51 0 -0.4099 0.2339
-	-viscosity 0.24 0 0 3.3e-3 -0.1 0.528 0.748
-	-dw 1.35e-9 500 12.5 3 -1
+	-gamma 2.08 -0.0416
+	-log_k	1.211; -delta_h 8.56 kJ
+	-Vm -8.78 0 -36.09 0 -8.60 0 87.62 0 -0.3123 0.1172
+	-viscosity 0 0.116 -8.6e-3 0.159 -9.3e-3 0.522 0.627
+	-dw 0.9e-9 100 2.1 2 0
 H3BO3 = H2BO3- + H+
 	-log_k -9.24
 	-delta_h 3.224 kcal

From 09d4a0ba8e3de3165be534cfe76128a746b8e306 Mon Sep 17 00:00:00 2001
From: "Charlton, Scott R" <charlton@usgs.gov>
Date: Wed, 20 Nov 2024 17:25:39 -0700
Subject: [PATCH 250/384] [phreeqc3] (NH4)2SO4 database update from Tony

---
 ex1.out | 24 ++++++++++++------------
 ex4.out | 30 +++++++++++++++---------------
 2 files changed, 27 insertions(+), 27 deletions(-)

diff --git a/ex1.out b/ex1.out
index 5fba5bd6..a6dea035 100644
--- a/ex1.out
+++ b/ex1.out
@@ -142,7 +142,7 @@ Initial solution 1.	SEAWATER FROM NORDSTROM AND OTHERS (1979)
 
 	Redox couple             pe  Eh (volts)
 
-	N(-3)/N(5)           4.6747      0.2765
+	N(-3)/N(5)           4.6753      0.2766
 	O(-2)/O(0)          12.4061      0.7339
 
 ----------------------------Distribution of species----------------------------
@@ -239,9 +239,9 @@ Mn(2)         3.773e-09
 Mn(3)         5.345e-26
    Mn+3            5.345e-26   4.258e-27   -25.272   -26.371    -1.099     (0)  
 N(-3)         1.724e-06
-   NH4+            1.618e-06   9.103e-07    -5.791    -6.041    -0.250     18.48
-   NH3             7.378e-08   8.610e-08    -7.132    -7.065     0.067     24.42
-   NH4SO4-         3.206e-08   2.000e-08    -7.494    -7.699    -0.205     18.66
+   NH4+            1.601e-06   9.008e-07    -5.796    -6.045    -0.250     18.48
+   NH3             7.301e-08   8.519e-08    -7.137    -7.070     0.067     24.42
+   NH4SO4-         4.978e-08   2.520e-08    -7.303    -7.599    -0.296     26.92
 N(5)          4.847e-06
    NO3-            4.847e-06   2.847e-06    -5.314    -5.546    -0.231     30.29
    Mn(NO3)2        1.349e-20   1.574e-20   -19.870   -19.803     0.067     41.04
@@ -258,7 +258,7 @@ S(6)          2.926e-02
    CaSO4           6.537e-04   7.628e-04    -3.185    -3.118     0.067      7.50
    KSO4-           1.873e-04   1.696e-04    -3.728    -3.770    -0.043     11.34
    Mg(SO4)2-2      1.296e-04   3.671e-05    -3.887    -4.435    -0.548     32.91
-   NH4SO4-         3.206e-08   2.000e-08    -7.494    -7.699    -0.205     18.66
+   NH4SO4-         4.978e-08   2.520e-08    -7.303    -7.599    -0.296     26.92
    HSO4-           1.351e-09   1.008e-09    -8.869    -8.996    -0.127     40.96
    MnSO4           1.279e-10   1.493e-10    -9.893    -9.826     0.067     22.54
    CaHSO4+         4.048e-11   3.021e-11   -10.393   -10.520    -0.127     (0)  
@@ -271,12 +271,12 @@ Si            7.382e-05
    H4SiO4          7.062e-05   8.241e-05    -4.151    -4.084     0.067     52.08
    H3SiO4-         3.205e-06   2.017e-06    -5.494    -5.695    -0.201     28.72
    H2SiO4-2        1.092e-10   2.276e-11    -9.962   -10.643    -0.681     (0)  
-U(4)          9.706e-22
-   U(OH)5-         9.704e-22   7.243e-22   -21.013   -21.140    -0.127     (0)  
-   U(OH)4          1.550e-25   1.809e-25   -24.810   -24.743     0.067     (0)  
-   U+4             0.000e+00   0.000e+00   -47.018   -49.051    -2.032     (0)  
-U(5)          1.521e-18
-   UO2+            1.521e-18   1.135e-18   -17.818   -17.945    -0.127     (0)  
+U(4)          9.680e-22
+   U(OH)5-         9.679e-22   7.224e-22   -21.014   -21.141    -0.127     (0)  
+   U(OH)4          1.546e-25   1.804e-25   -24.811   -24.744     0.067     (0)  
+   U+4             0.000e+00   0.000e+00   -47.019   -49.052    -2.032     (0)  
+U(5)          1.519e-18
+   UO2+            1.519e-18   1.134e-18   -17.818   -17.945    -0.127     (0)  
 U(6)          1.437e-08
    UO2(CO3)3-4     1.259e-08   1.169e-10    -7.900    -9.932    -2.032     (0)  
    UO2(CO3)2-2     1.767e-09   5.484e-10    -8.753    -9.261    -0.508     (0)  
@@ -313,7 +313,7 @@ U(6)          1.437e-08
   Manganite         2.40     27.74   25.34  MnOOH
   Melanterite     -19.57    -21.77   -2.21  FeSO4:7H2O
   Mirabilite       -2.55     -3.79   -1.24  Na2SO4:10H2O
-  NH3(g)           -8.86     -7.07    1.80  NH3
+  NH3(g)           -8.87     -7.07    1.80  NH3
   O2(g)            -0.70     -3.59   -2.89  O2	 Pressure   0.2 atm, phi 1.000
   Pyrochroite      -8.09      7.11   15.20  Mn(OH)2
   Pyrolusite        6.97     48.35   41.38  MnO2:H2O
diff --git a/ex4.out b/ex4.out
index 58cf2dad..274885d9 100644
--- a/ex4.out
+++ b/ex4.out
@@ -115,7 +115,7 @@ Ca            9.581e-06
    Ca+2            9.560e-06   9.153e-06    -5.020    -5.038    -0.019    -18.22
    CaSO4           2.098e-08   2.098e-08    -7.678    -7.678     0.000      7.50
    CaHCO3+         5.402e-12   5.344e-12   -11.267   -11.272    -0.005    122.62
-   CaHSO4+         4.409e-12   4.361e-12   -11.356   -11.360    -0.005     (0)  
+   CaHSO4+         4.408e-12   4.361e-12   -11.356   -11.360    -0.005     (0)  
    CaOH+           4.856e-14   4.804e-14   -13.314   -13.318    -0.005     (0)  
    CaCO3           3.451e-15   3.451e-15   -14.462   -14.462     0.000    -14.60
 Cl            6.657e-06
@@ -129,20 +129,20 @@ K             9.207e-07
    KHCO3           6.155e-14   6.155e-14   -13.211   -13.211     0.000     41.03
 Mg            1.769e-06
    Mg+2            1.763e-06   1.688e-06    -5.754    -5.773    -0.019    -21.90
-   MgSO4           5.697e-09   5.697e-09    -8.244    -8.244     0.000     -7.92
+   MgSO4           5.696e-09   5.697e-09    -8.244    -8.244     0.000     -7.92
    MgHCO3+         3.022e-12   2.989e-12   -11.520   -11.524    -0.005      5.46
-   Mg(SO4)2-2      2.525e-13   2.419e-13   -12.598   -12.616    -0.019    -15.61
+   Mg(SO4)2-2      2.525e-13   2.418e-13   -12.598   -12.616    -0.019    -15.61
    MgOH+           1.959e-13   1.938e-13   -12.708   -12.713    -0.005     (0)  
    MgCO3           3.616e-16   3.616e-16   -15.442   -15.442     0.000    -17.09
 N(-3)         1.485e-05
-   NH4+            1.485e-05   1.469e-05    -4.828    -4.833    -0.005     17.87
-   NH4SO4-         2.442e-09   2.416e-09    -8.612    -8.617    -0.005    -13.83
+   NH4+            1.485e-05   1.468e-05    -4.828    -4.833    -0.005     17.87
+   NH4SO4-         3.111e-09   3.077e-09    -8.507    -8.512    -0.005    -14.54
    NH3             2.646e-10   2.646e-10    -9.577    -9.577     0.000     24.42
 N(5)          1.692e-05
    NO3-            1.692e-05   1.674e-05    -4.772    -4.776    -0.005     29.47
 Na            6.133e-06
    Na+             6.132e-06   6.065e-06    -5.212    -5.217    -0.005     -1.51
-   NaSO4-          1.287e-09   1.273e-09    -8.891    -8.895    -0.005    -24.48
+   NaSO4-          1.286e-09   1.273e-09    -8.891    -8.895    -0.005    -24.48
    NaHCO3          7.995e-13   7.995e-13   -12.097   -12.097     0.000     31.73
 O(0)          0.000e+00
    O2              0.000e+00   0.000e+00   -52.080   -52.080     0.000     30.40
@@ -150,12 +150,12 @@ S(6)          1.353e-05
    SO4-2           1.346e-05   1.289e-05    -4.871    -4.890    -0.019     14.77
    HSO4-           4.006e-08   3.963e-08    -7.397    -7.402    -0.005     40.26
    CaSO4           2.098e-08   2.098e-08    -7.678    -7.678     0.000      7.50
-   MgSO4           5.697e-09   5.697e-09    -8.244    -8.244     0.000     -7.92
-   NH4SO4-         2.442e-09   2.416e-09    -8.612    -8.617    -0.005    -13.83
-   NaSO4-          1.287e-09   1.273e-09    -8.891    -8.895    -0.005    -24.48
+   MgSO4           5.696e-09   5.697e-09    -8.244    -8.244     0.000     -7.92
+   NH4SO4-         3.111e-09   3.077e-09    -8.507    -8.512    -0.005    -14.54
+   NaSO4-          1.286e-09   1.273e-09    -8.891    -8.895    -0.005    -24.48
    KSO4-           1.805e-10   1.786e-10    -9.744    -9.748    -0.005     14.12
-   CaHSO4+         4.409e-12   4.361e-12   -11.356   -11.360    -0.005     (0)  
-   Mg(SO4)2-2      2.525e-13   2.419e-13   -12.598   -12.616    -0.019    -15.61
+   CaHSO4+         4.408e-12   4.361e-12   -11.356   -11.360    -0.005     (0)  
+   Mg(SO4)2-2      2.525e-13   2.418e-13   -12.598   -12.616    -0.019    -15.61
 
 ------------------------------Saturation indices-------------------------------
 
@@ -285,7 +285,7 @@ Mg            3.536e-05
    MgCO3           2.448e-16   2.449e-16   -15.611   -15.611     0.000    -17.09
 N(-3)         0.000e+00
    NH4+            0.000e+00   0.000e+00   -48.437   -48.457    -0.019     17.90
-   NH4SO4-         0.000e+00   0.000e+00   -51.013   -51.032    -0.019     -9.55
+   NH4SO4-         0.000e+00   0.000e+00   -50.907   -50.927    -0.019     -5.79
    NH3             0.000e+00   0.000e+00   -54.553   -54.553     0.000     24.42
 N(0)          4.751e-04
    N2              2.375e-04   2.376e-04    -3.624    -3.624     0.000     29.29
@@ -313,7 +313,7 @@ S(6)          2.706e-04
    KSO4-           5.808e-08   5.568e-08    -7.236    -7.254    -0.018     14.15
    CaHSO4+         2.828e-08   2.707e-08    -7.549    -7.568    -0.019     (0)  
    Mg(SO4)2-2      1.263e-09   1.067e-09    -8.899    -8.972    -0.073     -2.63
-   NH4SO4-         0.000e+00   0.000e+00   -51.013   -51.032    -0.019     -9.55
+   NH4SO4-         0.000e+00   0.000e+00   -50.907   -50.927    -0.019     -5.79
 
 ------------------------------Saturation indices-------------------------------
 
@@ -455,7 +455,7 @@ Mg            3.536e-05
    MgCO3           2.448e-16   2.449e-16   -15.611   -15.611     0.000    -17.09
 N(-3)         0.000e+00
    NH4+            0.000e+00   0.000e+00   -48.437   -48.457    -0.019     17.90
-   NH4SO4-         0.000e+00   0.000e+00   -51.013   -51.032    -0.019     -9.55
+   NH4SO4-         0.000e+00   0.000e+00   -50.907   -50.927    -0.019     -5.79
    NH3             0.000e+00   0.000e+00   -54.553   -54.553     0.000     24.42
 N(0)          4.751e-04
    N2              2.375e-04   2.376e-04    -3.624    -3.624     0.000     29.29
@@ -483,7 +483,7 @@ S(6)          2.706e-04
    KSO4-           5.808e-08   5.568e-08    -7.236    -7.254    -0.018     14.15
    CaHSO4+         2.828e-08   2.707e-08    -7.549    -7.568    -0.019     (0)  
    Mg(SO4)2-2      1.263e-09   1.067e-09    -8.899    -8.972    -0.073     -2.63
-   NH4SO4-         0.000e+00   0.000e+00   -51.013   -51.032    -0.019     -9.55
+   NH4SO4-         0.000e+00   0.000e+00   -50.907   -50.927    -0.019     -5.79
 
 ------------------------------Saturation indices-------------------------------
 

From cb1ebf2d7ff4173ac99849968dee6709fa99e8d4 Mon Sep 17 00:00:00 2001
From: "Charlton, Scott R." <charlton@usgs.gov>
Date: Thu, 21 Nov 2024 14:33:39 -0700
Subject: [PATCH 251/384] Added devel for macos and windows

---
 .github/workflows/cmake.yml | 4 +++-
 1 file changed, 3 insertions(+), 1 deletion(-)

diff --git a/.github/workflows/cmake.yml b/.github/workflows/cmake.yml
index 1e6f48c6..3f684486 100644
--- a/.github/workflows/cmake.yml
+++ b/.github/workflows/cmake.yml
@@ -234,9 +234,11 @@ jobs:
       fail-fast: false
       matrix:
         config:
+          - {os: macos-latest,    r: 'devel'}
           - {os: macos-latest,    r: 'release'}
+          - {os: windows-latest,  r: 'devel'}
           - {os: windows-latest,  r: 'release'}
-          - {os: ubuntu-latest,   r: 'devel', http-user-agent: 'release'}
+          - {os: ubuntu-latest,   r: 'devel'}
           - {os: ubuntu-latest,   r: 'release'}
           - {os: ubuntu-latest,   r: 'oldrel-1'}
 

From f849e9f29fc8eb422608263a209e92543549f121 Mon Sep 17 00:00:00 2001
From: "Charlton, Scott R." <charlton@usgs.gov>
Date: Thu, 21 Nov 2024 15:15:08 -0700
Subject: [PATCH 252/384] Changed http -> https

---
 R/phreeqc.R.in | 74 +++++++++++++++++++++++++-------------------------
 1 file changed, 37 insertions(+), 37 deletions(-)

diff --git a/R/phreeqc.R.in b/R/phreeqc.R.in
index b53d6655..311db924 100644
--- a/R/phreeqc.R.in
+++ b/R/phreeqc.R.in
@@ -338,7 +338,7 @@ function() {
 ##' @useDynLib phreeqc, .registration = TRUE
 ##' @return TRUE if log messages are currently being stored as a character vector.
 ##' @family Log
-##' @references \url{http://wwwbrr.cr.usgs.gov/projects/GWC_coupled/phreeqc}
+##' @references \url{https://wwwbrr.cr.usgs.gov/projects/GWC_coupled/phreeqc}
 ##' 
 phrGetLogStringsOn <-
 function() {
@@ -1386,7 +1386,7 @@ function(nuser, value) {
 ##' @docType data
 ##' @family Databases
 ##' @references \url{https://pubs.usgs.gov/tm/06/a43/pdf/tm6-A43.pdf}
-##' @source \url{http://wwwbrr.cr.usgs.gov/projects/GWC_coupled/phreeqc}
+##' @source \url{https://wwwbrr.cr.usgs.gov/projects/GWC_coupled/phreeqc}
 ##' @usage Amm.dat  # phrLoadDatabaseString(Amm.dat)
 ##' @keywords dataset
 NULL
@@ -1401,7 +1401,7 @@ NULL
 ##' The database has been reformatted for use by \code{\link{phrLoadDatabaseString}}.
 ##' @docType data
 ##' @family Databases
-##' @source \url{http://wwwbrr.cr.usgs.gov/projects/GWC_coupled/phreeqc}
+##' @source \url{https://wwwbrr.cr.usgs.gov/projects/GWC_coupled/phreeqc}
 ##' @usage ColdChem.dat  # phrLoadDatabaseString(ColdChem.dat)
 ##' @keywords dataset
 NULL
@@ -1433,7 +1433,7 @@ NULL
 ##' @docType data
 ##' @family Databases
 ##' @references \url{https://pubs.usgs.gov/tm/06/a43/pdf/tm6-A43.pdf}
-##' @source \url{http://wwwbrr.cr.usgs.gov/projects/GWC_coupled/phreeqc}
+##' @source \url{https://wwwbrr.cr.usgs.gov/projects/GWC_coupled/phreeqc}
 ##' @usage ex15.dat  # phrLoadDatabaseString(ex15.dat)
 ##' @keywords dataset
 NULL
@@ -1464,7 +1464,7 @@ NULL
 ##' @docType data
 ##' @family Databases
 ##' @references \url{https://pubs.usgs.gov/tm/06/a43/pdf/tm6-A43.pdf}
-##' @source \url{http://wwwbrr.cr.usgs.gov/projects/GWC_coupled/phreeqc}
+##' @source \url{https://wwwbrr.cr.usgs.gov/projects/GWC_coupled/phreeqc}
 ##' @usage iso.dat  # phrLoadDatabaseString(iso.dat)
 ##' @keywords dataset
 NULL
@@ -1481,7 +1481,7 @@ NULL
 ##' @docType data
 ##' @family Databases
 ##' @references Hermanska et al. (2022, 2003) and Oelkers and Addassi (2024, in preparation).
-##' @source \url{http://wwwbrr.cr.usgs.gov/projects/GWC_coupled/phreeqc}
+##' @source \url{https://wwwbrr.cr.usgs.gov/projects/GWC_coupled/phreeqc}
 ##' @usage Kinec_v3.dat  # phrLoadDatabaseString(Kinec_v3.dat)
 ##' @keywords dataset
 NULL
@@ -1498,7 +1498,7 @@ NULL
 ##' @docType data
 ##' @family Databases
 ##' @references Hermanska et al. (2022, 2003) and Oelkers and Addassi (2024, in preparation).
-##' @source \url{http://wwwbrr.cr.usgs.gov/projects/GWC_coupled/phreeqc}
+##' @source \url{https://wwwbrr.cr.usgs.gov/projects/GWC_coupled/phreeqc}
 ##' @usage Kinec.v2.dat  # phrLoadDatabaseString(Kinec.v2.dat)
 ##' @keywords dataset
 NULL
@@ -1528,7 +1528,7 @@ NULL
 ##' @docType data
 ##' @family Databases
 ##' @references \url{https://pubs.usgs.gov/tm/06/a43/pdf/tm6-A43.pdf}
-##' @source \url{http://wwwbrr.cr.usgs.gov/projects/GWC_coupled/phreeqc}
+##' @source \url{https://wwwbrr.cr.usgs.gov/projects/GWC_coupled/phreeqc}
 ##' @usage minteq.dat  # phrLoadDatabaseString(minteq.dat)
 ##' @keywords dataset
 NULL
@@ -1543,7 +1543,7 @@ NULL
 ##' @docType data
 ##' @family Databases
 ##' @references \url{https://pubs.usgs.gov/tm/06/a43/pdf/tm6-A43.pdf}
-##' @source \url{http://wwwbrr.cr.usgs.gov/projects/GWC_coupled/phreeqc}
+##' @source \url{https://wwwbrr.cr.usgs.gov/projects/GWC_coupled/phreeqc}
 ##' @usage minteq.v4.dat  # phrLoadDatabaseString(minteq.v4.dat)
 ##' @keywords dataset
 NULL
@@ -1564,7 +1564,7 @@ NULL
 ##' @family Databases
 ##' @references Hermanska and others (2023), Palandri and Kharaka (2004),
 ##' and Sverdrup and others (2019).
-##' @source \url{http://wwwbrr.cr.usgs.gov/projects/GWC_coupled/phreeqc}
+##' @source \url{https://wwwbrr.cr.usgs.gov/projects/GWC_coupled/phreeqc}
 ##' @usage phreeqc_rates.dat  # phrLoadDatabaseString(phreeqc_rates.dat)
 ##' @keywords dataset
 NULL
@@ -1577,7 +1577,7 @@ NULL
 ##' @docType data
 ##' @family Databases
 ##' @references \url{https://thermoddem.brgm.fr/}
-##' @source \url{http://wwwbrr.cr.usgs.gov/projects/GWC_coupled/phreeqc}
+##' @source \url{https://wwwbrr.cr.usgs.gov/projects/GWC_coupled/phreeqc}
 ##' @usage PHREEQC_ThermoddemV1.10_15Dec2020.dat
 ##' # phrLoadDatabaseString(PHREEQC_ThermoddemV1.10_15Dec2020.dat)
 NULL
@@ -1593,7 +1593,7 @@ NULL
 ##' @docType data
 ##' @family Databases
 ##' @references \url{https://pubs.usgs.gov/tm/06/a43/pdf/tm6-A43.pdf}
-##' @source \url{http://wwwbrr.cr.usgs.gov/projects/GWC_coupled/phreeqc}
+##' @source \url{https://wwwbrr.cr.usgs.gov/projects/GWC_coupled/phreeqc}
 ##' @usage phreeqc.dat  # phrLoadDatabaseString(phreeqc.dat)
 ##' @keywords dataset
 NULL
@@ -1608,7 +1608,7 @@ NULL
 ##' @docType data
 ##' @family Databases
 ##' @references \url{https://pubs.usgs.gov/tm/06/a43/pdf/tm6-A43.pdf}
-##' @source \url{http://wwwbrr.cr.usgs.gov/projects/GWC_coupled/phreeqc}
+##' @source \url{https://wwwbrr.cr.usgs.gov/projects/GWC_coupled/phreeqc}
 ##' @usage pitzer.dat  # phrLoadDatabaseString(pitzer.dat)
 ##' @keywords dataset
 NULL
@@ -1624,7 +1624,7 @@ NULL
 ##' @docType data
 ##' @family Databases
 ##' @references \url{https://pubs.usgs.gov/tm/06/a43/pdf/tm6-A43.pdf}
-##' @source \url{http://wwwbrr.cr.usgs.gov/projects/GWC_coupled/phreeqc}
+##' @source \url{https://wwwbrr.cr.usgs.gov/projects/GWC_coupled/phreeqc}
 ##' @usage sit.dat  # phrLoadDatabaseString(sit.dat)
 ##' @keywords dataset
 NULL
@@ -1651,7 +1651,7 @@ NULL
 ##' @docType data
 ##' @family Databases
 ##' @references \url{https://pubs.usgs.gov/tm/06/a43/pdf/tm6-A43.pdf}
-##' @source \url{http://wwwbrr.cr.usgs.gov/projects/GWC_coupled/phreeqc}
+##' @source \url{https://wwwbrr.cr.usgs.gov/projects/GWC_coupled/phreeqc}
 ##' @usage wateq4f.dat  # phrLoadDatabaseString(wateq4f.dat)
 ##' @keywords dataset
 NULL
@@ -1668,7 +1668,7 @@ NULL
 ##' @docType data
 ##' @family Examples
 ##' @references \url{https://pubs.usgs.gov/tm/06/a43/pdf/tm6-A43.pdf}
-##' @source \url{http://wwwbrr.cr.usgs.gov/projects/GWC_coupled/phreeqc}
+##' @source \url{https://wwwbrr.cr.usgs.gov/projects/GWC_coupled/phreeqc}
 ##' @keywords dataset 
 ##' @examples
 ##' 
@@ -1689,7 +1689,7 @@ NULL
 ##' @docType data
 ##' @family Examples
 ##' @references \url{https://pubs.usgs.gov/tm/06/a43/pdf/tm6-A43.pdf}
-##' @source \url{http://wwwbrr.cr.usgs.gov/projects/GWC_coupled/phreeqc}
+##' @source \url{https://wwwbrr.cr.usgs.gov/projects/GWC_coupled/phreeqc}
 ##' @keywords dataset 
 ##' @examples
 ##' 
@@ -1721,7 +1721,7 @@ NULL
 ##' @docType data
 ##' @family Examples
 ##' @references \url{https://pubs.usgs.gov/tm/06/a43/pdf/tm6-A43.pdf}
-##' @source \url{http://wwwbrr.cr.usgs.gov/projects/GWC_coupled/phreeqc}
+##' @source \url{https://wwwbrr.cr.usgs.gov/projects/GWC_coupled/phreeqc}
 ##' @keywords dataset 
 ##' @examples
 ##' 
@@ -1753,7 +1753,7 @@ NULL
 ##' @docType data
 ##' @family Examples
 ##' @references \url{https://pubs.usgs.gov/tm/06/a43/pdf/tm6-A43.pdf}
-##' @source \url{http://wwwbrr.cr.usgs.gov/projects/GWC_coupled/phreeqc}
+##' @source \url{https://wwwbrr.cr.usgs.gov/projects/GWC_coupled/phreeqc}
 ##' @keywords dataset 
 ##' @examples
 ##' 
@@ -1780,7 +1780,7 @@ NULL
 ##' @docType data
 ##' @family Examples
 ##' @references \url{https://pubs.usgs.gov/tm/06/a43/pdf/tm6-A43.pdf}
-##' @source \url{http://wwwbrr.cr.usgs.gov/projects/GWC_coupled/phreeqc}
+##' @source \url{https://wwwbrr.cr.usgs.gov/projects/GWC_coupled/phreeqc}
 ##' @keywords dataset 
 ##' @examples
 ##' 
@@ -1806,7 +1806,7 @@ NULL
 ##' @docType data
 ##' @family Examples
 ##' @references \url{https://pubs.usgs.gov/tm/06/a43/pdf/tm6-A43.pdf}
-##' @source \url{http://wwwbrr.cr.usgs.gov/projects/GWC_coupled/phreeqc}
+##' @source \url{https://wwwbrr.cr.usgs.gov/projects/GWC_coupled/phreeqc}
 ##' @keywords dataset 
 ##' @examples
 ##' 
@@ -1841,7 +1841,7 @@ NULL
 ##' @docType data
 ##' @family Examples
 ##' @references \url{https://pubs.usgs.gov/tm/06/a43/pdf/tm6-A43.pdf}
-##' @source \url{http://wwwbrr.cr.usgs.gov/projects/GWC_coupled/phreeqc}
+##' @source \url{https://wwwbrr.cr.usgs.gov/projects/GWC_coupled/phreeqc}
 ##' @keywords dataset 
 ##' @examples
 ##' 
@@ -1866,7 +1866,7 @@ NULL
 ##' @docType data
 ##' @family Examples
 ##' @references \url{https://pubs.usgs.gov/tm/06/a43/pdf/tm6-A43.pdf}
-##' @source \url{http://wwwbrr.cr.usgs.gov/projects/GWC_coupled/phreeqc}
+##' @source \url{https://wwwbrr.cr.usgs.gov/projects/GWC_coupled/phreeqc}
 ##' @keywords dataset 
 ##' @examples
 ##'
@@ -1905,7 +1905,7 @@ NULL
 ##' @docType data
 ##' @family Examples
 ##' @references \url{https://pubs.usgs.gov/tm/06/a43/pdf/tm6-A43.pdf}
-##' @source \url{http://wwwbrr.cr.usgs.gov/projects/GWC_coupled/phreeqc}
+##' @source \url{https://wwwbrr.cr.usgs.gov/projects/GWC_coupled/phreeqc}
 ##' @keywords dataset 
 ##' @examples
 ##'
@@ -1933,7 +1933,7 @@ NULL
 ##' @docType data
 ##' @family Examples
 ##' @references \url{https://pubs.usgs.gov/tm/06/a43/pdf/tm6-A43.pdf}
-##' @source \url{http://wwwbrr.cr.usgs.gov/projects/GWC_coupled/phreeqc}
+##' @source \url{https://wwwbrr.cr.usgs.gov/projects/GWC_coupled/phreeqc}
 ##' @keywords dataset 
 ##' @examples
 ##'
@@ -1960,7 +1960,7 @@ NULL
 ##' @docType data
 ##' @family Examples
 ##' @references \url{https://pubs.usgs.gov/tm/06/a43/pdf/tm6-A43.pdf}
-##' @source \url{http://wwwbrr.cr.usgs.gov/projects/GWC_coupled/phreeqc}
+##' @source \url{https://wwwbrr.cr.usgs.gov/projects/GWC_coupled/phreeqc}
 ##' @keywords dataset 
 ##' @examples
 ##'
@@ -1995,7 +1995,7 @@ NULL
 ##' @docType data
 ##' @family Examples
 ##' @references \url{https://pubs.usgs.gov/tm/06/a43/pdf/tm6-A43.pdf}
-##' @source \url{http://wwwbrr.cr.usgs.gov/projects/GWC_coupled/phreeqc}
+##' @source \url{https://wwwbrr.cr.usgs.gov/projects/GWC_coupled/phreeqc}
 ##' @keywords dataset 
 ##' @examples
 ##'
@@ -2025,7 +2025,7 @@ NULL
 ##' @docType data
 ##' @family Examples
 ##' @references \url{https://pubs.usgs.gov/tm/06/a43/pdf/tm6-A43.pdf}
-##' @source \url{http://wwwbrr.cr.usgs.gov/projects/GWC_coupled/phreeqc}
+##' @source \url{https://wwwbrr.cr.usgs.gov/projects/GWC_coupled/phreeqc}
 ##' @keywords dataset 
 ##' @examples
 ##'
@@ -2058,7 +2058,7 @@ NULL
 ##' @docType data
 ##' @family Examples
 ##' @references \url{https://pubs.usgs.gov/tm/06/a43/pdf/tm6-A43.pdf}
-##' @source \url{http://wwwbrr.cr.usgs.gov/projects/GWC_coupled/phreeqc}
+##' @source \url{https://wwwbrr.cr.usgs.gov/projects/GWC_coupled/phreeqc}
 ##' @keywords dataset 
 ##' @examples
 ##'
@@ -2088,7 +2088,7 @@ NULL
 ##' @docType data
 ##' @family Examples
 ##' @references \url{https://pubs.usgs.gov/tm/06/a43/pdf/tm6-A43.pdf}
-##' @source \url{http://wwwbrr.cr.usgs.gov/projects/GWC_coupled/phreeqc}
+##' @source \url{https://wwwbrr.cr.usgs.gov/projects/GWC_coupled/phreeqc}
 ##' @keywords dataset 
 ##' @examples
 ##'
@@ -2121,7 +2121,7 @@ NULL
 ##' @docType data
 ##' @family Examples
 ##' @references \url{https://pubs.usgs.gov/tm/06/a43/pdf/tm6-A43.pdf}
-##' @source \url{http://wwwbrr.cr.usgs.gov/projects/GWC_coupled/phreeqc}
+##' @source \url{https://wwwbrr.cr.usgs.gov/projects/GWC_coupled/phreeqc}
 ##' @keywords dataset 
 ##' @examples
 ##'
@@ -2153,7 +2153,7 @@ NULL
 ##' @docType data
 ##' @family Examples
 ##' @references \url{https://pubs.usgs.gov/tm/06/a43/pdf/tm6-A43.pdf}
-##' @source \url{http://wwwbrr.cr.usgs.gov/projects/GWC_coupled/phreeqc}
+##' @source \url{https://wwwbrr.cr.usgs.gov/projects/GWC_coupled/phreeqc}
 ##' @keywords dataset 
 ##' @examples
 ##'
@@ -2195,7 +2195,7 @@ NULL
 ##' @docType data
 ##' @family Examples
 ##' @references \url{https://pubs.usgs.gov/tm/06/a43/pdf/tm6-A43.pdf}
-##' @source \url{http://wwwbrr.cr.usgs.gov/projects/GWC_coupled/phreeqc}
+##' @source \url{https://wwwbrr.cr.usgs.gov/projects/GWC_coupled/phreeqc}
 ##' @keywords dataset 
 ##' @examples
 ##'
@@ -2223,7 +2223,7 @@ NULL
 ##' @docType data
 ##' @family Examples
 ##' @references \url{https://pubs.usgs.gov/tm/06/a43/pdf/tm6-A43.pdf}
-##' @source \url{http://wwwbrr.cr.usgs.gov/projects/GWC_coupled/phreeqc}
+##' @source \url{https://wwwbrr.cr.usgs.gov/projects/GWC_coupled/phreeqc}
 ##' @keywords dataset 
 ##' @examples
 ##'
@@ -2259,7 +2259,7 @@ NULL
 ##' @docType data
 ##' @family Examples
 ##' @references \url{https://pubs.usgs.gov/tm/06/a43/pdf/tm6-A43.pdf}
-##' @source \url{http://wwwbrr.cr.usgs.gov/projects/GWC_coupled/phreeqc}
+##' @source \url{https://wwwbrr.cr.usgs.gov/projects/GWC_coupled/phreeqc}
 ##' @keywords dataset 
 ##' @examples
 ##'
@@ -2291,7 +2291,7 @@ NULL
 ##' @docType data
 ##' @family Examples
 ##' @references \url{https://pubs.usgs.gov/tm/06/a43/pdf/tm6-A43.pdf}
-##' @source \url{http://wwwbrr.cr.usgs.gov/projects/GWC_coupled/phreeqc}
+##' @source \url{https://wwwbrr.cr.usgs.gov/projects/GWC_coupled/phreeqc}
 ##' @keywords dataset 
 ##' @examples
 ##'
@@ -2324,7 +2324,7 @@ NULL
 ##' @docType data
 ##' @family Examples
 ##' @references \url{https://pubs.usgs.gov/tm/06/a43/pdf/tm6-A43.pdf}
-##' @source \url{http://wwwbrr.cr.usgs.gov/projects/GWC_coupled/phreeqc}
+##' @source \url{https://wwwbrr.cr.usgs.gov/projects/GWC_coupled/phreeqc}
 ##' @keywords dataset 
 ##' @examples
 ##'

From f2a8c8ee700d11fd07bb513dee640c362bb935ed Mon Sep 17 00:00:00 2001
From: "Charlton, Scott R." <charlton@usgs.gov>
Date: Fri, 22 Nov 2024 14:46:02 -0700
Subject: [PATCH 253/384] Added README.md

---
 .github/workflows/cmake.yml | 6 ++++++
 README.md                   | 1 +
 2 files changed, 7 insertions(+)
 create mode 100644 README.md

diff --git a/.github/workflows/cmake.yml b/.github/workflows/cmake.yml
index 3f684486..17d5f940 100644
--- a/.github/workflows/cmake.yml
+++ b/.github/workflows/cmake.yml
@@ -7,6 +7,12 @@ on:
     branches:
       - master
 
+    paths-ignore:
+      - 'doc/**'
+      - '!doc/CMakeLists.txt'
+      - '!doc/Makefile.am'
+      - 'README.md'
+
   schedule:
     - cron:  '15 14 4,11,18,25 * *'
   
diff --git a/README.md b/README.md
new file mode 100644
index 00000000..bb8beafa
--- /dev/null
+++ b/README.md
@@ -0,0 +1 @@
+# IPhreeqc ![workflow](https://github.com/usgs-coupled/iphreeqc/actions/workflows/cmake.yml/badge.svg)

From 980068c1dca09434dbf29637c06bff08ce1e2d81 Mon Sep 17 00:00:00 2001
From: "Charlton, Scott R." <charlton@usgs.gov>
Date: Fri, 22 Nov 2024 15:45:14 -0700
Subject: [PATCH 254/384] Added Authors@R field

---
 R/DESCRIPTION.in | 4 ++++
 1 file changed, 4 insertions(+)

diff --git a/R/DESCRIPTION.in b/R/DESCRIPTION.in
index dda3d9cf..d12094b9 100644
--- a/R/DESCRIPTION.in
+++ b/R/DESCRIPTION.in
@@ -4,6 +4,10 @@ Version: @VERSION@
 License: GPL-3
 NeedsCompilation: yes
 Depends: R (>= 3.5.0)
+Authors@R: c(person(given = "S.R.",
+                    family = "Charlton",
+                    role = c("aut", "cre"),
+                    email = "charlton@usgs.gov"))
 Author: S.R. Charlton [aut, cre], D.L. Parkhurst [aut], and C.A.J. Appelo [aut], with contributions
     from D. Gillespie [ctb] for Chipmunk BASIC and S.D. Cohen [ctb], A.C. Hindmarsh [ctb],
     R. Serban [ctb], D. Shumaker [ctb], and A.G. Taylor [ctb] for CVODE/SUNDIALS

From 31af15ae73d340f65c8d2c0b6ad50239d0b1aa5a Mon Sep 17 00:00:00 2001
From: Mike Taves <mwtoews@gmail.com>
Date: Mon, 2 Dec 2024 15:28:05 +1300
Subject: [PATCH 255/384] Fix typos

---
 CMakeLists.txt                                     |  2 +-
 IPhreeqc.makefile                                  |  2 +-
 R/Makefile                                         |  2 +-
 R/phreeqc.R.in                                     |  2 +-
 R/valgrind.R                                       |  2 +-
 build/dist.sh                                      |  2 +-
 .../CEMDATA18-31-03-2022-phaseVol.dat              |  2 +-
 .../CEMDATA18.1-16-01-2019-phaseVol.dat            |  2 +-
 database/OtherDatabases/CEMDATA18.dat              |  2 +-
 .../PSINA_12_07_110615_DAV_s_win.dat               |  2 +-
 examples/com/python/parallel_advect.py             |  2 +-
 gtest/TestIPhreeqc.cpp                             |  6 +++---
 gtest/TestIPhreeqcLib.cpp                          |  4 ++--
 jenkins-dist.sh                                    |  2 +-
 packages/dist.sh                                   |  2 +-
 src/CSelectedOutput.cpp                            |  8 ++++----
 src/IPhreeqc.cpp                                   | 14 +++++++-------
 src/IPhreeqc.h                                     | 10 +++++-----
 src/IPhreeqc.hpp                                   |  4 ++--
 test_ieee/cdmusic_hiemstra.dat                     |  4 ++--
 unit/TestIPhreeqc.cpp                              |  2 +-
 unit/TestIPhreeqcLib.cpp                           |  2 +-
 22 files changed, 40 insertions(+), 40 deletions(-)

diff --git a/CMakeLists.txt b/CMakeLists.txt
index f3d0785e..ec286708 100644
--- a/CMakeLists.txt
+++ b/CMakeLists.txt
@@ -26,7 +26,7 @@ if (STANDALONE_BUILD)
   endif()
 endif()
 
-# overide docdir on windows
+# override docdir on windows
 if (WIN32 AND NOT CMAKE_INSTALL_DOCDIR)
   set(CMAKE_INSTALL_DOCDIR "" CACHE PATH "documentation root (doc)")
   set(CMAKE_INSTALL_DOCDIR "doc")
diff --git a/IPhreeqc.makefile b/IPhreeqc.makefile
index 6b11e201..a231f297 100644
--- a/IPhreeqc.makefile
+++ b/IPhreeqc.makefile
@@ -42,7 +42,7 @@ ReleaseDll_Preprocessor_Definitions=-D NDEBUG -D GCC_BUILD -D _LIB
 Release_Preprocessor_Definitions=-D NDEBUG -D GCC_BUILD -D _LIB 
 Release_Preprocessor_Definitions=-D NDEBUG -D GCC_BUILD -D _LIB 
 
-# Implictly linked object files...
+# Implicitly linked object files...
 DebugDll_Implicitly_Linked_Objects=
 DebugDll_Implicitly_Linked_Objects=
 Debug_Implicitly_Linked_Objects=
diff --git a/R/Makefile b/R/Makefile
index 7e599e8c..ab04a0a0 100644
--- a/R/Makefile
+++ b/R/Makefile
@@ -885,7 +885,7 @@ $(IDEST):
 $(DEST):
 	mkdir $(DEST)
 
-# Force directory creation everytime make is executed
+# Force directory creation every time make is executed
 # see https://www.cmcrossroads.com/article/making-directories-gnu-make
 
 $(shell mkdir -p $(TOPDIR)/R)
diff --git a/R/phreeqc.R.in b/R/phreeqc.R.in
index 311db924..03eba552 100644
--- a/R/phreeqc.R.in
+++ b/R/phreeqc.R.in
@@ -32,7 +32,7 @@
 ##' # plot the results
 ##' attach(so$n1)
 ##' title  <- "Gypsum-Anhydrite Stability"
-##' xlabel <- "Temperature, in degrees celcius"
+##' xlabel <- "Temperature, in degrees celsius"
 ##' ylabel <- "Saturation index"
 ##' plot(temp.C., si_gypsum, main = title, xlab = xlabel, ylab = ylabel,
 ##'      col = "darkred", xlim = c(25, 75), ylim = c(-0.4, 0.0))
diff --git a/R/valgrind.R b/R/valgrind.R
index 3d7e3b23..6fe9246e 100644
--- a/R/valgrind.R
+++ b/R/valgrind.R
@@ -1606,7 +1606,7 @@ so <- phrGetSelectedOutput()
 # plot the results
 attach(so$n1)
 title  <- "Gypsum-Anhydrite Stability"
-xlabel <- "Temperature, in degrees celcius"
+xlabel <- "Temperature, in degrees celsius"
 ylabel <- "Saturation index"
 plot(temp.C., si_gypsum, main = title, xlab = xlabel, ylab = ylabel,
      col = "darkred", xlim = c(25, 75), ylim = c(-0.4, 0.0))
diff --git a/build/dist.sh b/build/dist.sh
index 4c41ca39..d0f355be 100755
--- a/build/dist.sh
+++ b/build/dist.sh
@@ -17,7 +17,7 @@
 #   from the top-level of a branches/0.24.2 working copy will create
 #   the 0.24.2 release tarball.
 #
-#   When building a alpha, beta or rc tarballs pass the apppropriate flag
+#   When building a alpha, beta or rc tarballs pass the appropriate flag
 #   followed by the number for that release.  For example you'd do
 #   the following for a Beta 1 release:
 #      ./dist.sh -v 1.1.0 -r 10277 -pr branches/1.1.x -beta 1
diff --git a/database/OtherDatabases/CEMDATA18-31-03-2022-phaseVol.dat b/database/OtherDatabases/CEMDATA18-31-03-2022-phaseVol.dat
index 1006f59b..02b98dc6 100644
--- a/database/OtherDatabases/CEMDATA18-31-03-2022-phaseVol.dat
+++ b/database/OtherDatabases/CEMDATA18-31-03-2022-phaseVol.dat
@@ -24,7 +24,7 @@ SOLUTION_MASTER_SPECIES
 
 
 #
-#  elemen     species	alk   gfw_formula element_gfw atomic number
+# element     species	alk   gfw_formula element_gfw atomic number
 #
 
 
diff --git a/database/OtherDatabases/CEMDATA18.1-16-01-2019-phaseVol.dat b/database/OtherDatabases/CEMDATA18.1-16-01-2019-phaseVol.dat
index c27d0cd5..37a27609 100644
--- a/database/OtherDatabases/CEMDATA18.1-16-01-2019-phaseVol.dat
+++ b/database/OtherDatabases/CEMDATA18.1-16-01-2019-phaseVol.dat
@@ -22,7 +22,7 @@ SOLUTION_MASTER_SPECIES
 
 
 #
-#  elemen     species	alk   gfw_formula element_gfw atomic number
+# element     species	alk   gfw_formula element_gfw atomic number
 #
 
 
diff --git a/database/OtherDatabases/CEMDATA18.dat b/database/OtherDatabases/CEMDATA18.dat
index 80be5ba5..961964fc 100644
--- a/database/OtherDatabases/CEMDATA18.dat
+++ b/database/OtherDatabases/CEMDATA18.dat
@@ -18,7 +18,7 @@ SOLUTION_MASTER_SPECIES
 
 
 #
-#  elemen     species	alk   gfw_formula element_gfw atomic number
+# element     species	alk   gfw_formula element_gfw atomic number
 #
 
 
diff --git a/database/OtherDatabases/PSINA_12_07_110615_DAV_s_win.dat b/database/OtherDatabases/PSINA_12_07_110615_DAV_s_win.dat
index 0e6c024f..23d30410 100644
--- a/database/OtherDatabases/PSINA_12_07_110615_DAV_s_win.dat
+++ b/database/OtherDatabases/PSINA_12_07_110615_DAV_s_win.dat
@@ -61,7 +61,7 @@ SOLUTION_MASTER_SPECIES
 #                                                                                                      
 #                                                                                                      
 #
-#  elemen     species        alk   gfw_formula element_gfw atomic Disposition           Source of data 
+# element     species        alk   gfw_formula element_gfw atomic Disposition           Source of data
 #                                                          number   PMATCHC    
 #
 H               H+          -1.0        H         1.008   #   1       Ele              NAGRA NTB 91-17   
diff --git a/examples/com/python/parallel_advect.py b/examples/com/python/parallel_advect.py
index a1229d8b..74b01084 100644
--- a/examples/com/python/parallel_advect.py
+++ b/examples/com/python/parallel_advect.py
@@ -214,7 +214,7 @@ class ReactionModel(object):
 class PhreeqcCalculator(object):
     """All PHREEQC calculations happen here.
 
-    This is the only place where we interact wit IPhreeqc.
+    This is the only place where we interact with IPhreeqc.
     Each instance of this class might run in a different
     process using `multiprocessing`.
     """
diff --git a/gtest/TestIPhreeqc.cpp b/gtest/TestIPhreeqc.cpp
index d387b741..d734bc96 100644
--- a/gtest/TestIPhreeqc.cpp
+++ b/gtest/TestIPhreeqc.cpp
@@ -283,7 +283,7 @@ TEST(TestIPhreeqc, TestSetErrorOn)
 	ASSERT_EQ(false, ::FileExists("missing.file"));
 
 	IPhreeqc obj;
-	ASSERT_EQ(true, obj.GetErrorOn());			// intial setting is true
+	ASSERT_EQ(true, obj.GetErrorOn());			// initial setting is true
 
 	obj.SetErrorOn(false);
 	ASSERT_EQ(false, obj.GetErrorOn());
@@ -314,7 +314,7 @@ TEST(TestIPhreeqc, TestSetErrorOn2)
 	obj.SetErrorFileOn(true);
 	obj.SetErrorFileName(ERR_FILENAME);
 
-	ASSERT_EQ(true, obj.GetErrorOn());			// intial setting is true
+	ASSERT_EQ(true, obj.GetErrorOn());			// initial setting is true
 
 	obj.SetErrorOn(false);
 	ASSERT_EQ(false, obj.GetErrorOn());
@@ -3829,7 +3829,7 @@ TEST(TestIPhreeqc, TestCErrorReporter)
 TEST(TestIPhreeqc, TestDelete)
 {
 	const char input[] =
-		"SOLUTION 1 # definition of intial condition 1\n"
+		"SOLUTION 1 # definition of initial condition 1\n"
 		"COPY cell 1 7405 # copy cell 1 to placeholder cell with index larger than the number of cells in the model domain\n"
 		"END\n"
 		"DELETE # delete initial condition 1 to allow for a redefinition of all reactions\n"
diff --git a/gtest/TestIPhreeqcLib.cpp b/gtest/TestIPhreeqcLib.cpp
index c25cf48c..6fadd9f7 100644
--- a/gtest/TestIPhreeqcLib.cpp
+++ b/gtest/TestIPhreeqcLib.cpp
@@ -190,7 +190,7 @@ TEST(TestIPhreeqcLib, TestSetErrorOn)
 	int n = ::CreateIPhreeqc();
 	ASSERT_TRUE(n >= 0);
 
-	ASSERT_EQ(1, ::GetErrorOn(n));			// intial setting is true
+	ASSERT_EQ(1, ::GetErrorOn(n));			// initial setting is true
 	ASSERT_EQ(IPQ_OK, ::SetErrorOn(n, 0));
 	ASSERT_EQ(0, ::GetErrorOn(n));
 
@@ -4005,7 +4005,7 @@ TEST(TestIPhreeqcLib, TestIEEE)
 TEST(TestIPhreeqcLib, TestDelete)
 {
 	const char input[] =
-		"SOLUTION 1 # definition of intial condition 1\n"
+		"SOLUTION 1 # definition of initial condition 1\n"
 		"COPY cell 1 7405 # copy cell 1 to placeholder cell with index larger than the number of cells in the model domain\n"
 		"END\n"
 		"DELETE # delete initial condition 1 to allow for a redefinition of all reactions\n"
diff --git a/jenkins-dist.sh b/jenkins-dist.sh
index 3dfe3c8b..c360a650 100755
--- a/jenkins-dist.sh
+++ b/jenkins-dist.sh
@@ -17,7 +17,7 @@
 #   from the top-level of a branches/0.24.2 working copy will create
 #   the 0.24.2 release tarball.
 #
-#   When building a alpha, beta or rc tarballs pass the apppropriate flag
+#   When building a alpha, beta or rc tarballs pass the appropriate flag
 #   followed by the number for that release.  For example you'd do
 #   the following for a Beta 1 release:
 #      ./dist.sh -v 1.1.0 -r 10277 -pr branches/1.1.x -beta 1
diff --git a/packages/dist.sh b/packages/dist.sh
index 1b1d8ad2..8cb2f8a3 100755
--- a/packages/dist.sh
+++ b/packages/dist.sh
@@ -17,7 +17,7 @@
 #   from the top-level of a branches/0.24.2 working copy will create
 #   the 0.24.2 release tarball.
 #
-#   When building a alpha, beta or rc tarballs pass the apppropriate flag
+#   When building a alpha, beta or rc tarballs pass the appropriate flag
 #   followed by the number for that release.  For example you'd do
 #   the following for a Beta 1 release:
 #      ./dist.sh -v 1.1.0 -r 10277 -pr branches/1.1.x -beta 1
diff --git a/src/CSelectedOutput.cpp b/src/CSelectedOutput.cpp
index 5298f1cb..23aeb60d 100644
--- a/src/CSelectedOutput.cpp
+++ b/src/CSelectedOutput.cpp
@@ -247,8 +247,8 @@ std::ostream& operator<< (std::ostream &os, const CSelectedOutput &a)
 void CSelectedOutput::Serialize(
 	int row_number,
 	std::vector<int> &types,        // each column for each row types, including headings
-	std::vector<long> &longs,       // in order by occurance
-	std::vector<double> &doubles,   // in order by occurance
+	std::vector<long> &longs,       // in order by occurrence
+	std::vector<double> &doubles,   // in order by occurrence
 	std::string &strings)
 {
 	types.clear();
@@ -300,8 +300,8 @@ void CSelectedOutput::Serialize(
 }
 void CSelectedOutput::DeSerialize(
 	std::vector<int> &types,        // each column for each row types, including headings
-	std::vector<long> &longs,       // in order by occurance
-	std::vector<double> &doubles,   // in order by occurance
+	std::vector<long> &longs,       // in order by occurrence
+	std::vector<double> &doubles,   // in order by occurrence
 	std::string &strings)
 {
 	size_t i_types = 0, i_longs = 0, i_doubles = 0;
diff --git a/src/IPhreeqc.cpp b/src/IPhreeqc.cpp
index 20b967b4..e5b45017 100644
--- a/src/IPhreeqc.cpp
+++ b/src/IPhreeqc.cpp
@@ -110,7 +110,7 @@ VRESULT IPhreeqc::AccumulateLine(const char *line)
 	}
 	catch (...)
 	{
-		this->AddError("AccumulateLine: An unhandled exception occured.\n");
+		this->AddError("AccumulateLine: An unhandled exception occurred.\n");
 		throw;
 	}
 	return VR_OUTOFMEMORY;
@@ -607,7 +607,7 @@ int IPhreeqc::load_db(const char* filename)
 	}
 	catch (...)
 	{
-		const char *errmsg = "LoadDatabase: An unhandled exception occured.\n";
+		const char *errmsg = "LoadDatabase: An unhandled exception occurred.\n";
 		try
 		{
 			this->PhreeqcPtr->error_msg(errmsg, STOP); // throws IPhreeqcStop
@@ -670,7 +670,7 @@ int IPhreeqc::load_db_str(const char* input)
 	}
 	catch(...)
 	{
-		const char *errmsg = "LoadDatabaseString: An unhandled exception occured.\n";
+		const char *errmsg = "LoadDatabaseString: An unhandled exception occurred.\n";
 		try
 		{
 			this->PhreeqcPtr->error_msg(errmsg, STOP); // throws PhreeqcStop
@@ -773,7 +773,7 @@ int IPhreeqc::RunAccumulated(void)
 	}
 	catch(...)
 	{
-		const char *errmsg = "RunAccumulated: An unhandled exception occured.\n";
+		const char *errmsg = "RunAccumulated: An unhandled exception occurred.\n";
 		try
 		{
 			this->PhreeqcPtr->error_msg(errmsg, STOP); // throws PhreeqcStop
@@ -844,7 +844,7 @@ int IPhreeqc::RunFile(const char* filename)
 	}
 	catch(...)
 	{
-		const char *errmsg = "RunFile: An unhandled exception occured.\n";
+		const char *errmsg = "RunFile: An unhandled exception occurred.\n";
 		try
 		{
 			this->PhreeqcPtr->error_msg(errmsg, STOP); // throws PhreeqcStop
@@ -907,7 +907,7 @@ int IPhreeqc::RunString(const char* input)
 	}
 	catch(...)
 	{
-		const char *errmsg = "RunString: An unhandled exception occured.\n";
+		const char *errmsg = "RunString: An unhandled exception occurred.\n";
 		try
 		{
 			this->PhreeqcPtr->error_msg(errmsg, STOP); // throws PhreeqcStop
@@ -1285,7 +1285,7 @@ void IPhreeqc::do_run(const char* sz_routine, std::istream* pis, PFN_PRERUN_CALL
 			// (punch.in == TRUE) when any "RUN" has contained
 			// a SELECTED_OUTPUT block since the last LoadDatabase call.
 			//
-			// Since LoadDatabase inititializes punch.in to FALSE
+			// Since LoadDatabase initializes punch.in to FALSE
 			// (via UnLoadDatabase...do_initialize)
 			// and punch.in is set to TRUE in read_selected_output
 			//
diff --git a/src/IPhreeqc.h b/src/IPhreeqc.h
index 6be24c24..a45b9b9d 100644
--- a/src/IPhreeqc.h
+++ b/src/IPhreeqc.h
@@ -73,7 +73,7 @@ extern "C" {
  *  Internally used to create an error condition.
  *  @param id            The instance id returned from @ref CreateIPhreeqc.
  *  @param error_msg     The error message to display.
- *  @return              The current error count if successful; otherwise a negative value indicates an error occured (see @ref IPQ_RESULT).
+ *  @return              The current error count if successful; otherwise a negative value indicates an error occurred (see @ref IPQ_RESULT).
  *  @see                 GetErrorString, GetErrorStringLine, GetErrorStringLineCount, OutputErrorString
  *  @par Fortran90 Interface:
  *  @htmlonly
@@ -96,7 +96,7 @@ extern "C" {
  *  Internally used to create a warning condition.
  *  @param id            The instance id returned from @ref CreateIPhreeqc.
  *  @param warn_msg      The warning message to display.
- *  @return              The current warning count if successful; otherwise a negative value indicates an error occured (see @ref IPQ_RESULT).
+ *  @return              The current warning count if successful; otherwise a negative value indicates an error occurred (see @ref IPQ_RESULT).
  *  @see                 GetWarningString, GetWarningStringLine, GetWarningStringLineCount, OutputWarningString
  *  @par Fortran90 Interface:
  *  @htmlonly
@@ -137,7 +137,7 @@ extern "C" {
 
 /**
  *  Create a new IPhreeqc instance.
- *  @return      A non-negative value if successful; otherwise a negative value indicates an error occured (see @ref IPQ_RESULT).
+ *  @return      A non-negative value if successful; otherwise a negative value indicates an error occurred (see @ref IPQ_RESULT).
  *  @see         DestroyIPhreeqc
  *  @par Fortran90 Interface:
  *  @htmlonly
@@ -224,7 +224,7 @@ extern "C" {
  *  Retrieves the number of components in the current component list.
  *  @param id            The instance id returned from @ref CreateIPhreeqc.
  *  @return              The current count of components.
- *                       A negative value indicates an error occured (see @ref IPQ_RESULT).
+ *                       A negative value indicates an error occurred (see @ref IPQ_RESULT).
  *  @see                 GetComponent
  *  @par Fortran90 Interface:
  *  @htmlonly
@@ -671,7 +671,7 @@ extern "C" {
  *  Retrieves the nth user number of the currently defined <B>SELECTED_OUTPUT</B> keyword blocks.
  *  @param id            The instance id returned from @ref CreateIPhreeqc.
  *  @param n             The zero-based index of the <B>SELECTED_OUTPUT</B> user number to retrieve.
- *  @return              The nth defined user number; a negative value indicates an error occured.
+ *  @return              The nth defined user number; a negative value indicates an error occurred.
  *  @see                 GetCurrentSelectedOutputUserNumber, GetSelectedOutputCount, SetCurrentSelectedOutputUserNumber
  *  @pre @ref RunAccumulated, @ref RunFile, @ref RunString must have been called and returned 0 (zero) errors.
  *  @par Fortran90 Interface:
diff --git a/src/IPhreeqc.hpp b/src/IPhreeqc.hpp
index 036b14ca..71427478 100644
--- a/src/IPhreeqc.hpp
+++ b/src/IPhreeqc.hpp
@@ -25,7 +25,7 @@ class SelectedOutput;
  * @class IPhreeqcStop
  *
  * @brief This class is derived from std::exception and is thrown
- * when an unrecoverable error has occured.
+ * when an unrecoverable error has occurred.
  */
 class IPQ_DLL_EXPORT IPhreeqcStop : public std::exception 
 {
@@ -289,7 +289,7 @@ public:
 	/**
 	 *  Retrieves the nth user number of the currently defined <B>SELECTED_OUTPUT</B> blocks.
 	 *  @param n                The zero-based index of the <B>SELECTED_OUTPUT</B> user number to retrieve.
-	 *  @return                 The nth defined user number; a negative value indicates an error occured.
+	 *  @return                 The nth defined user number; a negative value indicates an error occurred.
 	 *  @see                    GetCurrentSelectedOutputUserNumber, GetSelectedOutputCount, SetCurrentSelectedOutputUserNumber
 	 */
 	int                      GetNthSelectedOutputUserNumber(int n)const;
diff --git a/test_ieee/cdmusic_hiemstra.dat b/test_ieee/cdmusic_hiemstra.dat
index 49419f8a..0f71dcb9 100644
--- a/test_ieee/cdmusic_hiemstra.dat
+++ b/test_ieee/cdmusic_hiemstra.dat
@@ -347,7 +347,7 @@ SURFACE_SPECIES
 
       Fhy_triOH0.5  = Fhy_triO-0.5 + 0.5H+
            -cd_music  -0.5 0 0 0 0
-           log_k 10                  # make neglible
+           log_k 10                  # make negligible
 
         Fhy_triO-0.5 + H+ = Fhy_triOH+0.5
              -cd_music  1 0 0 0 0
@@ -427,7 +427,7 @@ SURFACE_SPECIES
 
       Fhy_unicOH1.5 = Fhy_unicOH-0.5 + 0.5H+
              -cd_music  -0.5 0 0 0 0
-             log_k 10                  # make neglible
+             log_k 10                  # make negligible
 
         Fhy_unicOH-0.5 + H+ = Fhy_unicOH2+0.5
              -cd_music  1 0 0 0 0
diff --git a/unit/TestIPhreeqc.cpp b/unit/TestIPhreeqc.cpp
index b0321a4f..a73f9aed 100644
--- a/unit/TestIPhreeqc.cpp
+++ b/unit/TestIPhreeqc.cpp
@@ -3592,7 +3592,7 @@ void TestIPhreeqc::TestCErrorReporter(void)
 void TestIPhreeqc::TestDelete(void)
 {
 	const char input[] =
-		"SOLUTION 1 # definition of intial condition 1\n"
+		"SOLUTION 1 # definition of initial condition 1\n"
 		"COPY cell 1 7405 # copy cell 1 to placeholder cell with index larger than the number of cells in the model domain\n"
 		"END\n"
 		"DELETE # delete initial condition 1 to allow for a redefinition of all reactions\n"
diff --git a/unit/TestIPhreeqcLib.cpp b/unit/TestIPhreeqcLib.cpp
index 9648b406..04dce512 100644
--- a/unit/TestIPhreeqcLib.cpp
+++ b/unit/TestIPhreeqcLib.cpp
@@ -3971,7 +3971,7 @@ void TestIPhreeqcLib::TestIEEE(void)
 void TestIPhreeqcLib::TestDelete(void)
 {
 	const char input[] =
-		"SOLUTION 1 # definition of intial condition 1\n"
+		"SOLUTION 1 # definition of initial condition 1\n"
 		"COPY cell 1 7405 # copy cell 1 to placeholder cell with index larger than the number of cells in the model domain\n"
 		"END\n"
 		"DELETE # delete initial condition 1 to allow for a redefinition of all reactions\n"

From 8a45f9f23aada771e87e17e365437bbb65f21bfe Mon Sep 17 00:00:00 2001
From: Mike Taves <mwtoews@gmail.com>
Date: Mon, 2 Dec 2024 15:28:05 +1300
Subject: [PATCH 256/384] Fix typos

---
 CSelectedOutput.cpp |  8 ++++----
 IPhreeqc.cpp        | 14 +++++++-------
 IPhreeqc.h          | 10 +++++-----
 IPhreeqc.hpp        |  4 ++--
 4 files changed, 18 insertions(+), 18 deletions(-)

diff --git a/CSelectedOutput.cpp b/CSelectedOutput.cpp
index 5298f1cb..23aeb60d 100644
--- a/CSelectedOutput.cpp
+++ b/CSelectedOutput.cpp
@@ -247,8 +247,8 @@ std::ostream& operator<< (std::ostream &os, const CSelectedOutput &a)
 void CSelectedOutput::Serialize(
 	int row_number,
 	std::vector<int> &types,        // each column for each row types, including headings
-	std::vector<long> &longs,       // in order by occurance
-	std::vector<double> &doubles,   // in order by occurance
+	std::vector<long> &longs,       // in order by occurrence
+	std::vector<double> &doubles,   // in order by occurrence
 	std::string &strings)
 {
 	types.clear();
@@ -300,8 +300,8 @@ void CSelectedOutput::Serialize(
 }
 void CSelectedOutput::DeSerialize(
 	std::vector<int> &types,        // each column for each row types, including headings
-	std::vector<long> &longs,       // in order by occurance
-	std::vector<double> &doubles,   // in order by occurance
+	std::vector<long> &longs,       // in order by occurrence
+	std::vector<double> &doubles,   // in order by occurrence
 	std::string &strings)
 {
 	size_t i_types = 0, i_longs = 0, i_doubles = 0;
diff --git a/IPhreeqc.cpp b/IPhreeqc.cpp
index 20b967b4..e5b45017 100644
--- a/IPhreeqc.cpp
+++ b/IPhreeqc.cpp
@@ -110,7 +110,7 @@ VRESULT IPhreeqc::AccumulateLine(const char *line)
 	}
 	catch (...)
 	{
-		this->AddError("AccumulateLine: An unhandled exception occured.\n");
+		this->AddError("AccumulateLine: An unhandled exception occurred.\n");
 		throw;
 	}
 	return VR_OUTOFMEMORY;
@@ -607,7 +607,7 @@ int IPhreeqc::load_db(const char* filename)
 	}
 	catch (...)
 	{
-		const char *errmsg = "LoadDatabase: An unhandled exception occured.\n";
+		const char *errmsg = "LoadDatabase: An unhandled exception occurred.\n";
 		try
 		{
 			this->PhreeqcPtr->error_msg(errmsg, STOP); // throws IPhreeqcStop
@@ -670,7 +670,7 @@ int IPhreeqc::load_db_str(const char* input)
 	}
 	catch(...)
 	{
-		const char *errmsg = "LoadDatabaseString: An unhandled exception occured.\n";
+		const char *errmsg = "LoadDatabaseString: An unhandled exception occurred.\n";
 		try
 		{
 			this->PhreeqcPtr->error_msg(errmsg, STOP); // throws PhreeqcStop
@@ -773,7 +773,7 @@ int IPhreeqc::RunAccumulated(void)
 	}
 	catch(...)
 	{
-		const char *errmsg = "RunAccumulated: An unhandled exception occured.\n";
+		const char *errmsg = "RunAccumulated: An unhandled exception occurred.\n";
 		try
 		{
 			this->PhreeqcPtr->error_msg(errmsg, STOP); // throws PhreeqcStop
@@ -844,7 +844,7 @@ int IPhreeqc::RunFile(const char* filename)
 	}
 	catch(...)
 	{
-		const char *errmsg = "RunFile: An unhandled exception occured.\n";
+		const char *errmsg = "RunFile: An unhandled exception occurred.\n";
 		try
 		{
 			this->PhreeqcPtr->error_msg(errmsg, STOP); // throws PhreeqcStop
@@ -907,7 +907,7 @@ int IPhreeqc::RunString(const char* input)
 	}
 	catch(...)
 	{
-		const char *errmsg = "RunString: An unhandled exception occured.\n";
+		const char *errmsg = "RunString: An unhandled exception occurred.\n";
 		try
 		{
 			this->PhreeqcPtr->error_msg(errmsg, STOP); // throws PhreeqcStop
@@ -1285,7 +1285,7 @@ void IPhreeqc::do_run(const char* sz_routine, std::istream* pis, PFN_PRERUN_CALL
 			// (punch.in == TRUE) when any "RUN" has contained
 			// a SELECTED_OUTPUT block since the last LoadDatabase call.
 			//
-			// Since LoadDatabase inititializes punch.in to FALSE
+			// Since LoadDatabase initializes punch.in to FALSE
 			// (via UnLoadDatabase...do_initialize)
 			// and punch.in is set to TRUE in read_selected_output
 			//
diff --git a/IPhreeqc.h b/IPhreeqc.h
index 6be24c24..a45b9b9d 100644
--- a/IPhreeqc.h
+++ b/IPhreeqc.h
@@ -73,7 +73,7 @@ extern "C" {
  *  Internally used to create an error condition.
  *  @param id            The instance id returned from @ref CreateIPhreeqc.
  *  @param error_msg     The error message to display.
- *  @return              The current error count if successful; otherwise a negative value indicates an error occured (see @ref IPQ_RESULT).
+ *  @return              The current error count if successful; otherwise a negative value indicates an error occurred (see @ref IPQ_RESULT).
  *  @see                 GetErrorString, GetErrorStringLine, GetErrorStringLineCount, OutputErrorString
  *  @par Fortran90 Interface:
  *  @htmlonly
@@ -96,7 +96,7 @@ extern "C" {
  *  Internally used to create a warning condition.
  *  @param id            The instance id returned from @ref CreateIPhreeqc.
  *  @param warn_msg      The warning message to display.
- *  @return              The current warning count if successful; otherwise a negative value indicates an error occured (see @ref IPQ_RESULT).
+ *  @return              The current warning count if successful; otherwise a negative value indicates an error occurred (see @ref IPQ_RESULT).
  *  @see                 GetWarningString, GetWarningStringLine, GetWarningStringLineCount, OutputWarningString
  *  @par Fortran90 Interface:
  *  @htmlonly
@@ -137,7 +137,7 @@ extern "C" {
 
 /**
  *  Create a new IPhreeqc instance.
- *  @return      A non-negative value if successful; otherwise a negative value indicates an error occured (see @ref IPQ_RESULT).
+ *  @return      A non-negative value if successful; otherwise a negative value indicates an error occurred (see @ref IPQ_RESULT).
  *  @see         DestroyIPhreeqc
  *  @par Fortran90 Interface:
  *  @htmlonly
@@ -224,7 +224,7 @@ extern "C" {
  *  Retrieves the number of components in the current component list.
  *  @param id            The instance id returned from @ref CreateIPhreeqc.
  *  @return              The current count of components.
- *                       A negative value indicates an error occured (see @ref IPQ_RESULT).
+ *                       A negative value indicates an error occurred (see @ref IPQ_RESULT).
  *  @see                 GetComponent
  *  @par Fortran90 Interface:
  *  @htmlonly
@@ -671,7 +671,7 @@ extern "C" {
  *  Retrieves the nth user number of the currently defined <B>SELECTED_OUTPUT</B> keyword blocks.
  *  @param id            The instance id returned from @ref CreateIPhreeqc.
  *  @param n             The zero-based index of the <B>SELECTED_OUTPUT</B> user number to retrieve.
- *  @return              The nth defined user number; a negative value indicates an error occured.
+ *  @return              The nth defined user number; a negative value indicates an error occurred.
  *  @see                 GetCurrentSelectedOutputUserNumber, GetSelectedOutputCount, SetCurrentSelectedOutputUserNumber
  *  @pre @ref RunAccumulated, @ref RunFile, @ref RunString must have been called and returned 0 (zero) errors.
  *  @par Fortran90 Interface:
diff --git a/IPhreeqc.hpp b/IPhreeqc.hpp
index 036b14ca..71427478 100644
--- a/IPhreeqc.hpp
+++ b/IPhreeqc.hpp
@@ -25,7 +25,7 @@ class SelectedOutput;
  * @class IPhreeqcStop
  *
  * @brief This class is derived from std::exception and is thrown
- * when an unrecoverable error has occured.
+ * when an unrecoverable error has occurred.
  */
 class IPQ_DLL_EXPORT IPhreeqcStop : public std::exception 
 {
@@ -289,7 +289,7 @@ public:
 	/**
 	 *  Retrieves the nth user number of the currently defined <B>SELECTED_OUTPUT</B> blocks.
 	 *  @param n                The zero-based index of the <B>SELECTED_OUTPUT</B> user number to retrieve.
-	 *  @return                 The nth defined user number; a negative value indicates an error occured.
+	 *  @return                 The nth defined user number; a negative value indicates an error occurred.
 	 *  @see                    GetCurrentSelectedOutputUserNumber, GetSelectedOutputCount, SetCurrentSelectedOutputUserNumber
 	 */
 	int                      GetNthSelectedOutputUserNumber(int n)const;

From a0ea2708e5bace20877bdafb23bbe9f14b84c82d Mon Sep 17 00:00:00 2001
From: Mike Taves <mwtoews@gmail.com>
Date: Mon, 2 Dec 2024 15:28:05 +1300
Subject: [PATCH 257/384] Fix typos

---
 python/parallel_advect.py | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/python/parallel_advect.py b/python/parallel_advect.py
index a1229d8b..74b01084 100644
--- a/python/parallel_advect.py
+++ b/python/parallel_advect.py
@@ -214,7 +214,7 @@ class ReactionModel(object):
 class PhreeqcCalculator(object):
     """All PHREEQC calculations happen here.
 
-    This is the only place where we interact wit IPhreeqc.
+    This is the only place where we interact with IPhreeqc.
     Each instance of this class might run in a different
     process using `multiprocessing`.
     """

From 26ffbfee947389c596d449bf6771a163c5d74b4a Mon Sep 17 00:00:00 2001
From: Mike Taves <mwtoews@gmail.com>
Date: Mon, 2 Dec 2024 15:28:05 +1300
Subject: [PATCH 258/384] Fix typos

---
 python/parallel_advect.py | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/python/parallel_advect.py b/python/parallel_advect.py
index a1229d8b..74b01084 100644
--- a/python/parallel_advect.py
+++ b/python/parallel_advect.py
@@ -214,7 +214,7 @@ class ReactionModel(object):
 class PhreeqcCalculator(object):
     """All PHREEQC calculations happen here.
 
-    This is the only place where we interact wit IPhreeqc.
+    This is the only place where we interact with IPhreeqc.
     Each instance of this class might run in a different
     process using `multiprocessing`.
     """

From 51eedbc27a828ff36a1ca732abea394e7f7f32bd Mon Sep 17 00:00:00 2001
From: Mike Taves <mwtoews@gmail.com>
Date: Mon, 2 Dec 2024 15:28:05 +1300
Subject: [PATCH 259/384] Fix typos

---
 CSelectedOutput.cpp |  8 ++++----
 IPhreeqc.cpp        | 14 +++++++-------
 IPhreeqc.h          | 10 +++++-----
 IPhreeqc.hpp        |  4 ++--
 4 files changed, 18 insertions(+), 18 deletions(-)

diff --git a/CSelectedOutput.cpp b/CSelectedOutput.cpp
index 5298f1cb..23aeb60d 100644
--- a/CSelectedOutput.cpp
+++ b/CSelectedOutput.cpp
@@ -247,8 +247,8 @@ std::ostream& operator<< (std::ostream &os, const CSelectedOutput &a)
 void CSelectedOutput::Serialize(
 	int row_number,
 	std::vector<int> &types,        // each column for each row types, including headings
-	std::vector<long> &longs,       // in order by occurance
-	std::vector<double> &doubles,   // in order by occurance
+	std::vector<long> &longs,       // in order by occurrence
+	std::vector<double> &doubles,   // in order by occurrence
 	std::string &strings)
 {
 	types.clear();
@@ -300,8 +300,8 @@ void CSelectedOutput::Serialize(
 }
 void CSelectedOutput::DeSerialize(
 	std::vector<int> &types,        // each column for each row types, including headings
-	std::vector<long> &longs,       // in order by occurance
-	std::vector<double> &doubles,   // in order by occurance
+	std::vector<long> &longs,       // in order by occurrence
+	std::vector<double> &doubles,   // in order by occurrence
 	std::string &strings)
 {
 	size_t i_types = 0, i_longs = 0, i_doubles = 0;
diff --git a/IPhreeqc.cpp b/IPhreeqc.cpp
index 20b967b4..e5b45017 100644
--- a/IPhreeqc.cpp
+++ b/IPhreeqc.cpp
@@ -110,7 +110,7 @@ VRESULT IPhreeqc::AccumulateLine(const char *line)
 	}
 	catch (...)
 	{
-		this->AddError("AccumulateLine: An unhandled exception occured.\n");
+		this->AddError("AccumulateLine: An unhandled exception occurred.\n");
 		throw;
 	}
 	return VR_OUTOFMEMORY;
@@ -607,7 +607,7 @@ int IPhreeqc::load_db(const char* filename)
 	}
 	catch (...)
 	{
-		const char *errmsg = "LoadDatabase: An unhandled exception occured.\n";
+		const char *errmsg = "LoadDatabase: An unhandled exception occurred.\n";
 		try
 		{
 			this->PhreeqcPtr->error_msg(errmsg, STOP); // throws IPhreeqcStop
@@ -670,7 +670,7 @@ int IPhreeqc::load_db_str(const char* input)
 	}
 	catch(...)
 	{
-		const char *errmsg = "LoadDatabaseString: An unhandled exception occured.\n";
+		const char *errmsg = "LoadDatabaseString: An unhandled exception occurred.\n";
 		try
 		{
 			this->PhreeqcPtr->error_msg(errmsg, STOP); // throws PhreeqcStop
@@ -773,7 +773,7 @@ int IPhreeqc::RunAccumulated(void)
 	}
 	catch(...)
 	{
-		const char *errmsg = "RunAccumulated: An unhandled exception occured.\n";
+		const char *errmsg = "RunAccumulated: An unhandled exception occurred.\n";
 		try
 		{
 			this->PhreeqcPtr->error_msg(errmsg, STOP); // throws PhreeqcStop
@@ -844,7 +844,7 @@ int IPhreeqc::RunFile(const char* filename)
 	}
 	catch(...)
 	{
-		const char *errmsg = "RunFile: An unhandled exception occured.\n";
+		const char *errmsg = "RunFile: An unhandled exception occurred.\n";
 		try
 		{
 			this->PhreeqcPtr->error_msg(errmsg, STOP); // throws PhreeqcStop
@@ -907,7 +907,7 @@ int IPhreeqc::RunString(const char* input)
 	}
 	catch(...)
 	{
-		const char *errmsg = "RunString: An unhandled exception occured.\n";
+		const char *errmsg = "RunString: An unhandled exception occurred.\n";
 		try
 		{
 			this->PhreeqcPtr->error_msg(errmsg, STOP); // throws PhreeqcStop
@@ -1285,7 +1285,7 @@ void IPhreeqc::do_run(const char* sz_routine, std::istream* pis, PFN_PRERUN_CALL
 			// (punch.in == TRUE) when any "RUN" has contained
 			// a SELECTED_OUTPUT block since the last LoadDatabase call.
 			//
-			// Since LoadDatabase inititializes punch.in to FALSE
+			// Since LoadDatabase initializes punch.in to FALSE
 			// (via UnLoadDatabase...do_initialize)
 			// and punch.in is set to TRUE in read_selected_output
 			//
diff --git a/IPhreeqc.h b/IPhreeqc.h
index 6be24c24..a45b9b9d 100644
--- a/IPhreeqc.h
+++ b/IPhreeqc.h
@@ -73,7 +73,7 @@ extern "C" {
  *  Internally used to create an error condition.
  *  @param id            The instance id returned from @ref CreateIPhreeqc.
  *  @param error_msg     The error message to display.
- *  @return              The current error count if successful; otherwise a negative value indicates an error occured (see @ref IPQ_RESULT).
+ *  @return              The current error count if successful; otherwise a negative value indicates an error occurred (see @ref IPQ_RESULT).
  *  @see                 GetErrorString, GetErrorStringLine, GetErrorStringLineCount, OutputErrorString
  *  @par Fortran90 Interface:
  *  @htmlonly
@@ -96,7 +96,7 @@ extern "C" {
  *  Internally used to create a warning condition.
  *  @param id            The instance id returned from @ref CreateIPhreeqc.
  *  @param warn_msg      The warning message to display.
- *  @return              The current warning count if successful; otherwise a negative value indicates an error occured (see @ref IPQ_RESULT).
+ *  @return              The current warning count if successful; otherwise a negative value indicates an error occurred (see @ref IPQ_RESULT).
  *  @see                 GetWarningString, GetWarningStringLine, GetWarningStringLineCount, OutputWarningString
  *  @par Fortran90 Interface:
  *  @htmlonly
@@ -137,7 +137,7 @@ extern "C" {
 
 /**
  *  Create a new IPhreeqc instance.
- *  @return      A non-negative value if successful; otherwise a negative value indicates an error occured (see @ref IPQ_RESULT).
+ *  @return      A non-negative value if successful; otherwise a negative value indicates an error occurred (see @ref IPQ_RESULT).
  *  @see         DestroyIPhreeqc
  *  @par Fortran90 Interface:
  *  @htmlonly
@@ -224,7 +224,7 @@ extern "C" {
  *  Retrieves the number of components in the current component list.
  *  @param id            The instance id returned from @ref CreateIPhreeqc.
  *  @return              The current count of components.
- *                       A negative value indicates an error occured (see @ref IPQ_RESULT).
+ *                       A negative value indicates an error occurred (see @ref IPQ_RESULT).
  *  @see                 GetComponent
  *  @par Fortran90 Interface:
  *  @htmlonly
@@ -671,7 +671,7 @@ extern "C" {
  *  Retrieves the nth user number of the currently defined <B>SELECTED_OUTPUT</B> keyword blocks.
  *  @param id            The instance id returned from @ref CreateIPhreeqc.
  *  @param n             The zero-based index of the <B>SELECTED_OUTPUT</B> user number to retrieve.
- *  @return              The nth defined user number; a negative value indicates an error occured.
+ *  @return              The nth defined user number; a negative value indicates an error occurred.
  *  @see                 GetCurrentSelectedOutputUserNumber, GetSelectedOutputCount, SetCurrentSelectedOutputUserNumber
  *  @pre @ref RunAccumulated, @ref RunFile, @ref RunString must have been called and returned 0 (zero) errors.
  *  @par Fortran90 Interface:
diff --git a/IPhreeqc.hpp b/IPhreeqc.hpp
index 036b14ca..71427478 100644
--- a/IPhreeqc.hpp
+++ b/IPhreeqc.hpp
@@ -25,7 +25,7 @@ class SelectedOutput;
  * @class IPhreeqcStop
  *
  * @brief This class is derived from std::exception and is thrown
- * when an unrecoverable error has occured.
+ * when an unrecoverable error has occurred.
  */
 class IPQ_DLL_EXPORT IPhreeqcStop : public std::exception 
 {
@@ -289,7 +289,7 @@ public:
 	/**
 	 *  Retrieves the nth user number of the currently defined <B>SELECTED_OUTPUT</B> blocks.
 	 *  @param n                The zero-based index of the <B>SELECTED_OUTPUT</B> user number to retrieve.
-	 *  @return                 The nth defined user number; a negative value indicates an error occured.
+	 *  @return                 The nth defined user number; a negative value indicates an error occurred.
 	 *  @see                    GetCurrentSelectedOutputUserNumber, GetSelectedOutputCount, SetCurrentSelectedOutputUserNumber
 	 */
 	int                      GetNthSelectedOutputUserNumber(int n)const;

From bf60c1ca9d528f429086991e96e445f6b3976981 Mon Sep 17 00:00:00 2001
From: Mike Taves <mwtoews@gmail.com>
Date: Mon, 2 Dec 2024 15:28:05 +1300
Subject: [PATCH 260/384] Fix typos

---
 OtherDatabases/CEMDATA18-31-03-2022-phaseVol.dat   | 2 +-
 OtherDatabases/CEMDATA18.1-16-01-2019-phaseVol.dat | 2 +-
 OtherDatabases/CEMDATA18.dat                       | 2 +-
 OtherDatabases/PSINA_12_07_110615_DAV_s_win.dat    | 2 +-
 4 files changed, 4 insertions(+), 4 deletions(-)

diff --git a/OtherDatabases/CEMDATA18-31-03-2022-phaseVol.dat b/OtherDatabases/CEMDATA18-31-03-2022-phaseVol.dat
index 1006f59b..02b98dc6 100644
--- a/OtherDatabases/CEMDATA18-31-03-2022-phaseVol.dat
+++ b/OtherDatabases/CEMDATA18-31-03-2022-phaseVol.dat
@@ -24,7 +24,7 @@ SOLUTION_MASTER_SPECIES
 
 
 #
-#  elemen     species	alk   gfw_formula element_gfw atomic number
+# element     species	alk   gfw_formula element_gfw atomic number
 #
 
 
diff --git a/OtherDatabases/CEMDATA18.1-16-01-2019-phaseVol.dat b/OtherDatabases/CEMDATA18.1-16-01-2019-phaseVol.dat
index c27d0cd5..37a27609 100644
--- a/OtherDatabases/CEMDATA18.1-16-01-2019-phaseVol.dat
+++ b/OtherDatabases/CEMDATA18.1-16-01-2019-phaseVol.dat
@@ -22,7 +22,7 @@ SOLUTION_MASTER_SPECIES
 
 
 #
-#  elemen     species	alk   gfw_formula element_gfw atomic number
+# element     species	alk   gfw_formula element_gfw atomic number
 #
 
 
diff --git a/OtherDatabases/CEMDATA18.dat b/OtherDatabases/CEMDATA18.dat
index 80be5ba5..961964fc 100644
--- a/OtherDatabases/CEMDATA18.dat
+++ b/OtherDatabases/CEMDATA18.dat
@@ -18,7 +18,7 @@ SOLUTION_MASTER_SPECIES
 
 
 #
-#  elemen     species	alk   gfw_formula element_gfw atomic number
+# element     species	alk   gfw_formula element_gfw atomic number
 #
 
 
diff --git a/OtherDatabases/PSINA_12_07_110615_DAV_s_win.dat b/OtherDatabases/PSINA_12_07_110615_DAV_s_win.dat
index 0e6c024f..23d30410 100644
--- a/OtherDatabases/PSINA_12_07_110615_DAV_s_win.dat
+++ b/OtherDatabases/PSINA_12_07_110615_DAV_s_win.dat
@@ -61,7 +61,7 @@ SOLUTION_MASTER_SPECIES
 #                                                                                                      
 #                                                                                                      
 #
-#  elemen     species        alk   gfw_formula element_gfw atomic Disposition           Source of data 
+# element     species        alk   gfw_formula element_gfw atomic Disposition           Source of data
 #                                                          number   PMATCHC    
 #
 H               H+          -1.0        H         1.008   #   1       Ele              NAGRA NTB 91-17   

From b392fb02f6e2bfdc696c6310cc311298f34c09de Mon Sep 17 00:00:00 2001
From: "Charlton, Scott R." <charlton@usgs.gov>
Date: Tue, 3 Dec 2024 15:28:50 -0700
Subject: [PATCH 261/384] Updated phreeqc urls for R

---
 R/phreeqc.R.in | 74 +++++++++++++++++++++++++-------------------------
 1 file changed, 37 insertions(+), 37 deletions(-)

diff --git a/R/phreeqc.R.in b/R/phreeqc.R.in
index 311db924..d6600436 100644
--- a/R/phreeqc.R.in
+++ b/R/phreeqc.R.in
@@ -338,7 +338,7 @@ function() {
 ##' @useDynLib phreeqc, .registration = TRUE
 ##' @return TRUE if log messages are currently being stored as a character vector.
 ##' @family Log
-##' @references \url{https://wwwbrr.cr.usgs.gov/projects/GWC_coupled/phreeqc}
+##' @references \url{https://www.usgs.gov/software/phreeqc-version-3/}
 ##' 
 phrGetLogStringsOn <-
 function() {
@@ -1386,7 +1386,7 @@ function(nuser, value) {
 ##' @docType data
 ##' @family Databases
 ##' @references \url{https://pubs.usgs.gov/tm/06/a43/pdf/tm6-A43.pdf}
-##' @source \url{https://wwwbrr.cr.usgs.gov/projects/GWC_coupled/phreeqc}
+##' @source \url{https://www.usgs.gov/software/phreeqc-version-3/}
 ##' @usage Amm.dat  # phrLoadDatabaseString(Amm.dat)
 ##' @keywords dataset
 NULL
@@ -1401,7 +1401,7 @@ NULL
 ##' The database has been reformatted for use by \code{\link{phrLoadDatabaseString}}.
 ##' @docType data
 ##' @family Databases
-##' @source \url{https://wwwbrr.cr.usgs.gov/projects/GWC_coupled/phreeqc}
+##' @source \url{https://www.usgs.gov/software/phreeqc-version-3/}
 ##' @usage ColdChem.dat  # phrLoadDatabaseString(ColdChem.dat)
 ##' @keywords dataset
 NULL
@@ -1433,7 +1433,7 @@ NULL
 ##' @docType data
 ##' @family Databases
 ##' @references \url{https://pubs.usgs.gov/tm/06/a43/pdf/tm6-A43.pdf}
-##' @source \url{https://wwwbrr.cr.usgs.gov/projects/GWC_coupled/phreeqc}
+##' @source \url{https://www.usgs.gov/software/phreeqc-version-3/}
 ##' @usage ex15.dat  # phrLoadDatabaseString(ex15.dat)
 ##' @keywords dataset
 NULL
@@ -1464,7 +1464,7 @@ NULL
 ##' @docType data
 ##' @family Databases
 ##' @references \url{https://pubs.usgs.gov/tm/06/a43/pdf/tm6-A43.pdf}
-##' @source \url{https://wwwbrr.cr.usgs.gov/projects/GWC_coupled/phreeqc}
+##' @source \url{https://www.usgs.gov/software/phreeqc-version-3/}
 ##' @usage iso.dat  # phrLoadDatabaseString(iso.dat)
 ##' @keywords dataset
 NULL
@@ -1481,7 +1481,7 @@ NULL
 ##' @docType data
 ##' @family Databases
 ##' @references Hermanska et al. (2022, 2003) and Oelkers and Addassi (2024, in preparation).
-##' @source \url{https://wwwbrr.cr.usgs.gov/projects/GWC_coupled/phreeqc}
+##' @source \url{https://www.usgs.gov/software/phreeqc-version-3/}
 ##' @usage Kinec_v3.dat  # phrLoadDatabaseString(Kinec_v3.dat)
 ##' @keywords dataset
 NULL
@@ -1498,7 +1498,7 @@ NULL
 ##' @docType data
 ##' @family Databases
 ##' @references Hermanska et al. (2022, 2003) and Oelkers and Addassi (2024, in preparation).
-##' @source \url{https://wwwbrr.cr.usgs.gov/projects/GWC_coupled/phreeqc}
+##' @source \url{https://www.usgs.gov/software/phreeqc-version-3/}
 ##' @usage Kinec.v2.dat  # phrLoadDatabaseString(Kinec.v2.dat)
 ##' @keywords dataset
 NULL
@@ -1528,7 +1528,7 @@ NULL
 ##' @docType data
 ##' @family Databases
 ##' @references \url{https://pubs.usgs.gov/tm/06/a43/pdf/tm6-A43.pdf}
-##' @source \url{https://wwwbrr.cr.usgs.gov/projects/GWC_coupled/phreeqc}
+##' @source \url{https://www.usgs.gov/software/phreeqc-version-3/}
 ##' @usage minteq.dat  # phrLoadDatabaseString(minteq.dat)
 ##' @keywords dataset
 NULL
@@ -1543,7 +1543,7 @@ NULL
 ##' @docType data
 ##' @family Databases
 ##' @references \url{https://pubs.usgs.gov/tm/06/a43/pdf/tm6-A43.pdf}
-##' @source \url{https://wwwbrr.cr.usgs.gov/projects/GWC_coupled/phreeqc}
+##' @source \url{https://www.usgs.gov/software/phreeqc-version-3/}
 ##' @usage minteq.v4.dat  # phrLoadDatabaseString(minteq.v4.dat)
 ##' @keywords dataset
 NULL
@@ -1564,7 +1564,7 @@ NULL
 ##' @family Databases
 ##' @references Hermanska and others (2023), Palandri and Kharaka (2004),
 ##' and Sverdrup and others (2019).
-##' @source \url{https://wwwbrr.cr.usgs.gov/projects/GWC_coupled/phreeqc}
+##' @source \url{https://www.usgs.gov/software/phreeqc-version-3/}
 ##' @usage phreeqc_rates.dat  # phrLoadDatabaseString(phreeqc_rates.dat)
 ##' @keywords dataset
 NULL
@@ -1577,7 +1577,7 @@ NULL
 ##' @docType data
 ##' @family Databases
 ##' @references \url{https://thermoddem.brgm.fr/}
-##' @source \url{https://wwwbrr.cr.usgs.gov/projects/GWC_coupled/phreeqc}
+##' @source \url{https://www.usgs.gov/software/phreeqc-version-3/}
 ##' @usage PHREEQC_ThermoddemV1.10_15Dec2020.dat
 ##' # phrLoadDatabaseString(PHREEQC_ThermoddemV1.10_15Dec2020.dat)
 NULL
@@ -1593,7 +1593,7 @@ NULL
 ##' @docType data
 ##' @family Databases
 ##' @references \url{https://pubs.usgs.gov/tm/06/a43/pdf/tm6-A43.pdf}
-##' @source \url{https://wwwbrr.cr.usgs.gov/projects/GWC_coupled/phreeqc}
+##' @source \url{https://www.usgs.gov/software/phreeqc-version-3/}
 ##' @usage phreeqc.dat  # phrLoadDatabaseString(phreeqc.dat)
 ##' @keywords dataset
 NULL
@@ -1608,7 +1608,7 @@ NULL
 ##' @docType data
 ##' @family Databases
 ##' @references \url{https://pubs.usgs.gov/tm/06/a43/pdf/tm6-A43.pdf}
-##' @source \url{https://wwwbrr.cr.usgs.gov/projects/GWC_coupled/phreeqc}
+##' @source \url{https://www.usgs.gov/software/phreeqc-version-3/}
 ##' @usage pitzer.dat  # phrLoadDatabaseString(pitzer.dat)
 ##' @keywords dataset
 NULL
@@ -1624,7 +1624,7 @@ NULL
 ##' @docType data
 ##' @family Databases
 ##' @references \url{https://pubs.usgs.gov/tm/06/a43/pdf/tm6-A43.pdf}
-##' @source \url{https://wwwbrr.cr.usgs.gov/projects/GWC_coupled/phreeqc}
+##' @source \url{https://www.usgs.gov/software/phreeqc-version-3/}
 ##' @usage sit.dat  # phrLoadDatabaseString(sit.dat)
 ##' @keywords dataset
 NULL
@@ -1651,7 +1651,7 @@ NULL
 ##' @docType data
 ##' @family Databases
 ##' @references \url{https://pubs.usgs.gov/tm/06/a43/pdf/tm6-A43.pdf}
-##' @source \url{https://wwwbrr.cr.usgs.gov/projects/GWC_coupled/phreeqc}
+##' @source \url{https://www.usgs.gov/software/phreeqc-version-3/}
 ##' @usage wateq4f.dat  # phrLoadDatabaseString(wateq4f.dat)
 ##' @keywords dataset
 NULL
@@ -1668,7 +1668,7 @@ NULL
 ##' @docType data
 ##' @family Examples
 ##' @references \url{https://pubs.usgs.gov/tm/06/a43/pdf/tm6-A43.pdf}
-##' @source \url{https://wwwbrr.cr.usgs.gov/projects/GWC_coupled/phreeqc}
+##' @source \url{https://www.usgs.gov/software/phreeqc-version-3/}
 ##' @keywords dataset 
 ##' @examples
 ##' 
@@ -1689,7 +1689,7 @@ NULL
 ##' @docType data
 ##' @family Examples
 ##' @references \url{https://pubs.usgs.gov/tm/06/a43/pdf/tm6-A43.pdf}
-##' @source \url{https://wwwbrr.cr.usgs.gov/projects/GWC_coupled/phreeqc}
+##' @source \url{https://www.usgs.gov/software/phreeqc-version-3/}
 ##' @keywords dataset 
 ##' @examples
 ##' 
@@ -1721,7 +1721,7 @@ NULL
 ##' @docType data
 ##' @family Examples
 ##' @references \url{https://pubs.usgs.gov/tm/06/a43/pdf/tm6-A43.pdf}
-##' @source \url{https://wwwbrr.cr.usgs.gov/projects/GWC_coupled/phreeqc}
+##' @source \url{https://www.usgs.gov/software/phreeqc-version-3/}
 ##' @keywords dataset 
 ##' @examples
 ##' 
@@ -1753,7 +1753,7 @@ NULL
 ##' @docType data
 ##' @family Examples
 ##' @references \url{https://pubs.usgs.gov/tm/06/a43/pdf/tm6-A43.pdf}
-##' @source \url{https://wwwbrr.cr.usgs.gov/projects/GWC_coupled/phreeqc}
+##' @source \url{https://www.usgs.gov/software/phreeqc-version-3/}
 ##' @keywords dataset 
 ##' @examples
 ##' 
@@ -1780,7 +1780,7 @@ NULL
 ##' @docType data
 ##' @family Examples
 ##' @references \url{https://pubs.usgs.gov/tm/06/a43/pdf/tm6-A43.pdf}
-##' @source \url{https://wwwbrr.cr.usgs.gov/projects/GWC_coupled/phreeqc}
+##' @source \url{https://www.usgs.gov/software/phreeqc-version-3/}
 ##' @keywords dataset 
 ##' @examples
 ##' 
@@ -1806,7 +1806,7 @@ NULL
 ##' @docType data
 ##' @family Examples
 ##' @references \url{https://pubs.usgs.gov/tm/06/a43/pdf/tm6-A43.pdf}
-##' @source \url{https://wwwbrr.cr.usgs.gov/projects/GWC_coupled/phreeqc}
+##' @source \url{https://www.usgs.gov/software/phreeqc-version-3/}
 ##' @keywords dataset 
 ##' @examples
 ##' 
@@ -1841,7 +1841,7 @@ NULL
 ##' @docType data
 ##' @family Examples
 ##' @references \url{https://pubs.usgs.gov/tm/06/a43/pdf/tm6-A43.pdf}
-##' @source \url{https://wwwbrr.cr.usgs.gov/projects/GWC_coupled/phreeqc}
+##' @source \url{https://www.usgs.gov/software/phreeqc-version-3/}
 ##' @keywords dataset 
 ##' @examples
 ##' 
@@ -1866,7 +1866,7 @@ NULL
 ##' @docType data
 ##' @family Examples
 ##' @references \url{https://pubs.usgs.gov/tm/06/a43/pdf/tm6-A43.pdf}
-##' @source \url{https://wwwbrr.cr.usgs.gov/projects/GWC_coupled/phreeqc}
+##' @source \url{https://www.usgs.gov/software/phreeqc-version-3/}
 ##' @keywords dataset 
 ##' @examples
 ##'
@@ -1905,7 +1905,7 @@ NULL
 ##' @docType data
 ##' @family Examples
 ##' @references \url{https://pubs.usgs.gov/tm/06/a43/pdf/tm6-A43.pdf}
-##' @source \url{https://wwwbrr.cr.usgs.gov/projects/GWC_coupled/phreeqc}
+##' @source \url{https://www.usgs.gov/software/phreeqc-version-3/}
 ##' @keywords dataset 
 ##' @examples
 ##'
@@ -1933,7 +1933,7 @@ NULL
 ##' @docType data
 ##' @family Examples
 ##' @references \url{https://pubs.usgs.gov/tm/06/a43/pdf/tm6-A43.pdf}
-##' @source \url{https://wwwbrr.cr.usgs.gov/projects/GWC_coupled/phreeqc}
+##' @source \url{https://www.usgs.gov/software/phreeqc-version-3/}
 ##' @keywords dataset 
 ##' @examples
 ##'
@@ -1960,7 +1960,7 @@ NULL
 ##' @docType data
 ##' @family Examples
 ##' @references \url{https://pubs.usgs.gov/tm/06/a43/pdf/tm6-A43.pdf}
-##' @source \url{https://wwwbrr.cr.usgs.gov/projects/GWC_coupled/phreeqc}
+##' @source \url{https://www.usgs.gov/software/phreeqc-version-3/}
 ##' @keywords dataset 
 ##' @examples
 ##'
@@ -1995,7 +1995,7 @@ NULL
 ##' @docType data
 ##' @family Examples
 ##' @references \url{https://pubs.usgs.gov/tm/06/a43/pdf/tm6-A43.pdf}
-##' @source \url{https://wwwbrr.cr.usgs.gov/projects/GWC_coupled/phreeqc}
+##' @source \url{https://www.usgs.gov/software/phreeqc-version-3/}
 ##' @keywords dataset 
 ##' @examples
 ##'
@@ -2025,7 +2025,7 @@ NULL
 ##' @docType data
 ##' @family Examples
 ##' @references \url{https://pubs.usgs.gov/tm/06/a43/pdf/tm6-A43.pdf}
-##' @source \url{https://wwwbrr.cr.usgs.gov/projects/GWC_coupled/phreeqc}
+##' @source \url{https://www.usgs.gov/software/phreeqc-version-3/}
 ##' @keywords dataset 
 ##' @examples
 ##'
@@ -2058,7 +2058,7 @@ NULL
 ##' @docType data
 ##' @family Examples
 ##' @references \url{https://pubs.usgs.gov/tm/06/a43/pdf/tm6-A43.pdf}
-##' @source \url{https://wwwbrr.cr.usgs.gov/projects/GWC_coupled/phreeqc}
+##' @source \url{https://www.usgs.gov/software/phreeqc-version-3/}
 ##' @keywords dataset 
 ##' @examples
 ##'
@@ -2088,7 +2088,7 @@ NULL
 ##' @docType data
 ##' @family Examples
 ##' @references \url{https://pubs.usgs.gov/tm/06/a43/pdf/tm6-A43.pdf}
-##' @source \url{https://wwwbrr.cr.usgs.gov/projects/GWC_coupled/phreeqc}
+##' @source \url{https://www.usgs.gov/software/phreeqc-version-3/}
 ##' @keywords dataset 
 ##' @examples
 ##'
@@ -2121,7 +2121,7 @@ NULL
 ##' @docType data
 ##' @family Examples
 ##' @references \url{https://pubs.usgs.gov/tm/06/a43/pdf/tm6-A43.pdf}
-##' @source \url{https://wwwbrr.cr.usgs.gov/projects/GWC_coupled/phreeqc}
+##' @source \url{https://www.usgs.gov/software/phreeqc-version-3/}
 ##' @keywords dataset 
 ##' @examples
 ##'
@@ -2153,7 +2153,7 @@ NULL
 ##' @docType data
 ##' @family Examples
 ##' @references \url{https://pubs.usgs.gov/tm/06/a43/pdf/tm6-A43.pdf}
-##' @source \url{https://wwwbrr.cr.usgs.gov/projects/GWC_coupled/phreeqc}
+##' @source \url{https://www.usgs.gov/software/phreeqc-version-3/}
 ##' @keywords dataset 
 ##' @examples
 ##'
@@ -2195,7 +2195,7 @@ NULL
 ##' @docType data
 ##' @family Examples
 ##' @references \url{https://pubs.usgs.gov/tm/06/a43/pdf/tm6-A43.pdf}
-##' @source \url{https://wwwbrr.cr.usgs.gov/projects/GWC_coupled/phreeqc}
+##' @source \url{https://www.usgs.gov/software/phreeqc-version-3/}
 ##' @keywords dataset 
 ##' @examples
 ##'
@@ -2223,7 +2223,7 @@ NULL
 ##' @docType data
 ##' @family Examples
 ##' @references \url{https://pubs.usgs.gov/tm/06/a43/pdf/tm6-A43.pdf}
-##' @source \url{https://wwwbrr.cr.usgs.gov/projects/GWC_coupled/phreeqc}
+##' @source \url{https://www.usgs.gov/software/phreeqc-version-3/}
 ##' @keywords dataset 
 ##' @examples
 ##'
@@ -2259,7 +2259,7 @@ NULL
 ##' @docType data
 ##' @family Examples
 ##' @references \url{https://pubs.usgs.gov/tm/06/a43/pdf/tm6-A43.pdf}
-##' @source \url{https://wwwbrr.cr.usgs.gov/projects/GWC_coupled/phreeqc}
+##' @source \url{https://www.usgs.gov/software/phreeqc-version-3/}
 ##' @keywords dataset 
 ##' @examples
 ##'
@@ -2291,7 +2291,7 @@ NULL
 ##' @docType data
 ##' @family Examples
 ##' @references \url{https://pubs.usgs.gov/tm/06/a43/pdf/tm6-A43.pdf}
-##' @source \url{https://wwwbrr.cr.usgs.gov/projects/GWC_coupled/phreeqc}
+##' @source \url{https://www.usgs.gov/software/phreeqc-version-3/}
 ##' @keywords dataset 
 ##' @examples
 ##'
@@ -2324,7 +2324,7 @@ NULL
 ##' @docType data
 ##' @family Examples
 ##' @references \url{https://pubs.usgs.gov/tm/06/a43/pdf/tm6-A43.pdf}
-##' @source \url{https://wwwbrr.cr.usgs.gov/projects/GWC_coupled/phreeqc}
+##' @source \url{https://www.usgs.gov/software/phreeqc-version-3/}
 ##' @keywords dataset 
 ##' @examples
 ##'

From 4783d836719ccacc52264cfc1866ad1f1ccfd08a Mon Sep 17 00:00:00 2001
From: "Charlton, Scott R." <charlton@usgs.gov>
Date: Tue, 3 Dec 2024 16:13:01 -0700
Subject: [PATCH 262/384] Changed http to https

---
 R/CITATION | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/R/CITATION b/R/CITATION
index a808f4fc..2cff6fb1 100644
--- a/R/CITATION
+++ b/R/CITATION
@@ -32,7 +32,7 @@ citEntry(entry="Article",
 	 journal      = "Computers & Geosciences",
          volume       = "37",
          pages        = "1653-1663",
-         url          = "http://dx.doi.org/10.1016/j.cageo.2011.02.005",
+         url          = "https://dx.doi.org/10.1016/j.cageo.2011.02.005",
          
 	 textVersion  =
          paste("Charlton, S.R., and Parkhurst, D.L, 2011, Modules based ",

From 7e412da938f8c163004a17d5e30a874a045d541c Mon Sep 17 00:00:00 2001
From: "Charlton, Scott R." <charlton@usgs.gov>
Date: Tue, 3 Dec 2024 17:10:50 -0700
Subject: [PATCH 263/384] Updated Author metadata

---
 R/DESCRIPTION.in | 36 +++++++++++++++++++++++++++++-------
 1 file changed, 29 insertions(+), 7 deletions(-)

diff --git a/R/DESCRIPTION.in b/R/DESCRIPTION.in
index d12094b9..440b0f74 100644
--- a/R/DESCRIPTION.in
+++ b/R/DESCRIPTION.in
@@ -4,13 +4,35 @@ Version: @VERSION@
 License: GPL-3
 NeedsCompilation: yes
 Depends: R (>= 3.5.0)
-Authors@R: c(person(given = "S.R.",
-                    family = "Charlton",
-                    role = c("aut", "cre"),
-                    email = "charlton@usgs.gov"))
-Author: S.R. Charlton [aut, cre], D.L. Parkhurst [aut], and C.A.J. Appelo [aut], with contributions
-    from D. Gillespie [ctb] for Chipmunk BASIC and S.D. Cohen [ctb], A.C. Hindmarsh [ctb],
-    R. Serban [ctb], D. Shumaker [ctb], and A.G. Taylor [ctb] for CVODE/SUNDIALS
+Authors@R:
+    c(person(given = "S.R.",
+             family = "Charlton",
+             role = c("aut", "cre"),
+             email = "charlton@usgs.gov"),
+      person(given = "D.L.",
+             family = "Parkhurst",
+             role = "aut"),
+      person(given = "C.A.J.",
+             family = "Appelo",
+             role = "aut"),
+      person(given = c("with", "contributions", "from", "D.", "Gillespie", "for", "Chipmunk"),
+             family = "BASIC",
+             role = "aut"),
+      person(given = "S.D.",
+             family = "Cohen",
+             role = "aut"),
+      person(given = "A.C.",
+             family = "Hindmarsh",
+             role = "aut"),
+      person(given = "R.",
+             family = "Serban",
+             role = "aut"),
+      person(given = "D.",
+             family = "Shumaker",
+             role = "aut"),
+      person(given = c("A.G.", "Taylor", "for"),
+             family = "CVODE/SUNDIALS",
+             role = "aut"))
 URL: https://www.usgs.gov/software/phreeqc-version-3
 Description: A geochemical modeling program developed by the US Geological
     Survey that is designed to perform a wide variety of aqueous geochemical

From 8f9acfc77c9261e87c156056b8acafc21946298f Mon Sep 17 00:00:00 2001
From: "Charlton, Scott R" <charlton@usgs.gov>
Date: Thu, 5 Dec 2024 16:52:03 -0700
Subject: [PATCH 264/384] Updated cmake_minimum_required and fixed surf_error
 test

---
 CMakeLists.txt | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/CMakeLists.txt b/CMakeLists.txt
index 4da5d523..64a40b1b 100644
--- a/CMakeLists.txt
+++ b/CMakeLists.txt
@@ -1,4 +1,4 @@
-cmake_minimum_required (VERSION 3.9)
+cmake_minimum_required (VERSION 3.10)
 
 SET(phreeqc_EXAMPLES
 co2.dat

From 3e3c06308338cfdb1eda420553ff9b6058a95643 Mon Sep 17 00:00:00 2001
From: Darth Vader <darth@empire.com>
Date: Fri, 6 Dec 2024 00:27:53 +0000
Subject: [PATCH 265/384] Squashed 'src/' changes from 7bae85a3..51eedbc2

51eedbc2 Fix typos

git-subtree-dir: src
git-subtree-split: 51eedbc27a828ff36a1ca732abea394e7f7f32bd
---
 CSelectedOutput.cpp |  8 ++++----
 IPhreeqc.cpp        | 14 +++++++-------
 IPhreeqc.h          | 10 +++++-----
 IPhreeqc.hpp        |  4 ++--
 4 files changed, 18 insertions(+), 18 deletions(-)

diff --git a/CSelectedOutput.cpp b/CSelectedOutput.cpp
index 5298f1cb..23aeb60d 100644
--- a/CSelectedOutput.cpp
+++ b/CSelectedOutput.cpp
@@ -247,8 +247,8 @@ std::ostream& operator<< (std::ostream &os, const CSelectedOutput &a)
 void CSelectedOutput::Serialize(
 	int row_number,
 	std::vector<int> &types,        // each column for each row types, including headings
-	std::vector<long> &longs,       // in order by occurance
-	std::vector<double> &doubles,   // in order by occurance
+	std::vector<long> &longs,       // in order by occurrence
+	std::vector<double> &doubles,   // in order by occurrence
 	std::string &strings)
 {
 	types.clear();
@@ -300,8 +300,8 @@ void CSelectedOutput::Serialize(
 }
 void CSelectedOutput::DeSerialize(
 	std::vector<int> &types,        // each column for each row types, including headings
-	std::vector<long> &longs,       // in order by occurance
-	std::vector<double> &doubles,   // in order by occurance
+	std::vector<long> &longs,       // in order by occurrence
+	std::vector<double> &doubles,   // in order by occurrence
 	std::string &strings)
 {
 	size_t i_types = 0, i_longs = 0, i_doubles = 0;
diff --git a/IPhreeqc.cpp b/IPhreeqc.cpp
index 20b967b4..e5b45017 100644
--- a/IPhreeqc.cpp
+++ b/IPhreeqc.cpp
@@ -110,7 +110,7 @@ VRESULT IPhreeqc::AccumulateLine(const char *line)
 	}
 	catch (...)
 	{
-		this->AddError("AccumulateLine: An unhandled exception occured.\n");
+		this->AddError("AccumulateLine: An unhandled exception occurred.\n");
 		throw;
 	}
 	return VR_OUTOFMEMORY;
@@ -607,7 +607,7 @@ int IPhreeqc::load_db(const char* filename)
 	}
 	catch (...)
 	{
-		const char *errmsg = "LoadDatabase: An unhandled exception occured.\n";
+		const char *errmsg = "LoadDatabase: An unhandled exception occurred.\n";
 		try
 		{
 			this->PhreeqcPtr->error_msg(errmsg, STOP); // throws IPhreeqcStop
@@ -670,7 +670,7 @@ int IPhreeqc::load_db_str(const char* input)
 	}
 	catch(...)
 	{
-		const char *errmsg = "LoadDatabaseString: An unhandled exception occured.\n";
+		const char *errmsg = "LoadDatabaseString: An unhandled exception occurred.\n";
 		try
 		{
 			this->PhreeqcPtr->error_msg(errmsg, STOP); // throws PhreeqcStop
@@ -773,7 +773,7 @@ int IPhreeqc::RunAccumulated(void)
 	}
 	catch(...)
 	{
-		const char *errmsg = "RunAccumulated: An unhandled exception occured.\n";
+		const char *errmsg = "RunAccumulated: An unhandled exception occurred.\n";
 		try
 		{
 			this->PhreeqcPtr->error_msg(errmsg, STOP); // throws PhreeqcStop
@@ -844,7 +844,7 @@ int IPhreeqc::RunFile(const char* filename)
 	}
 	catch(...)
 	{
-		const char *errmsg = "RunFile: An unhandled exception occured.\n";
+		const char *errmsg = "RunFile: An unhandled exception occurred.\n";
 		try
 		{
 			this->PhreeqcPtr->error_msg(errmsg, STOP); // throws PhreeqcStop
@@ -907,7 +907,7 @@ int IPhreeqc::RunString(const char* input)
 	}
 	catch(...)
 	{
-		const char *errmsg = "RunString: An unhandled exception occured.\n";
+		const char *errmsg = "RunString: An unhandled exception occurred.\n";
 		try
 		{
 			this->PhreeqcPtr->error_msg(errmsg, STOP); // throws PhreeqcStop
@@ -1285,7 +1285,7 @@ void IPhreeqc::do_run(const char* sz_routine, std::istream* pis, PFN_PRERUN_CALL
 			// (punch.in == TRUE) when any "RUN" has contained
 			// a SELECTED_OUTPUT block since the last LoadDatabase call.
 			//
-			// Since LoadDatabase inititializes punch.in to FALSE
+			// Since LoadDatabase initializes punch.in to FALSE
 			// (via UnLoadDatabase...do_initialize)
 			// and punch.in is set to TRUE in read_selected_output
 			//
diff --git a/IPhreeqc.h b/IPhreeqc.h
index 6be24c24..a45b9b9d 100644
--- a/IPhreeqc.h
+++ b/IPhreeqc.h
@@ -73,7 +73,7 @@ extern "C" {
  *  Internally used to create an error condition.
  *  @param id            The instance id returned from @ref CreateIPhreeqc.
  *  @param error_msg     The error message to display.
- *  @return              The current error count if successful; otherwise a negative value indicates an error occured (see @ref IPQ_RESULT).
+ *  @return              The current error count if successful; otherwise a negative value indicates an error occurred (see @ref IPQ_RESULT).
  *  @see                 GetErrorString, GetErrorStringLine, GetErrorStringLineCount, OutputErrorString
  *  @par Fortran90 Interface:
  *  @htmlonly
@@ -96,7 +96,7 @@ extern "C" {
  *  Internally used to create a warning condition.
  *  @param id            The instance id returned from @ref CreateIPhreeqc.
  *  @param warn_msg      The warning message to display.
- *  @return              The current warning count if successful; otherwise a negative value indicates an error occured (see @ref IPQ_RESULT).
+ *  @return              The current warning count if successful; otherwise a negative value indicates an error occurred (see @ref IPQ_RESULT).
  *  @see                 GetWarningString, GetWarningStringLine, GetWarningStringLineCount, OutputWarningString
  *  @par Fortran90 Interface:
  *  @htmlonly
@@ -137,7 +137,7 @@ extern "C" {
 
 /**
  *  Create a new IPhreeqc instance.
- *  @return      A non-negative value if successful; otherwise a negative value indicates an error occured (see @ref IPQ_RESULT).
+ *  @return      A non-negative value if successful; otherwise a negative value indicates an error occurred (see @ref IPQ_RESULT).
  *  @see         DestroyIPhreeqc
  *  @par Fortran90 Interface:
  *  @htmlonly
@@ -224,7 +224,7 @@ extern "C" {
  *  Retrieves the number of components in the current component list.
  *  @param id            The instance id returned from @ref CreateIPhreeqc.
  *  @return              The current count of components.
- *                       A negative value indicates an error occured (see @ref IPQ_RESULT).
+ *                       A negative value indicates an error occurred (see @ref IPQ_RESULT).
  *  @see                 GetComponent
  *  @par Fortran90 Interface:
  *  @htmlonly
@@ -671,7 +671,7 @@ extern "C" {
  *  Retrieves the nth user number of the currently defined <B>SELECTED_OUTPUT</B> keyword blocks.
  *  @param id            The instance id returned from @ref CreateIPhreeqc.
  *  @param n             The zero-based index of the <B>SELECTED_OUTPUT</B> user number to retrieve.
- *  @return              The nth defined user number; a negative value indicates an error occured.
+ *  @return              The nth defined user number; a negative value indicates an error occurred.
  *  @see                 GetCurrentSelectedOutputUserNumber, GetSelectedOutputCount, SetCurrentSelectedOutputUserNumber
  *  @pre @ref RunAccumulated, @ref RunFile, @ref RunString must have been called and returned 0 (zero) errors.
  *  @par Fortran90 Interface:
diff --git a/IPhreeqc.hpp b/IPhreeqc.hpp
index 036b14ca..71427478 100644
--- a/IPhreeqc.hpp
+++ b/IPhreeqc.hpp
@@ -25,7 +25,7 @@ class SelectedOutput;
  * @class IPhreeqcStop
  *
  * @brief This class is derived from std::exception and is thrown
- * when an unrecoverable error has occured.
+ * when an unrecoverable error has occurred.
  */
 class IPQ_DLL_EXPORT IPhreeqcStop : public std::exception 
 {
@@ -289,7 +289,7 @@ public:
 	/**
 	 *  Retrieves the nth user number of the currently defined <B>SELECTED_OUTPUT</B> blocks.
 	 *  @param n                The zero-based index of the <B>SELECTED_OUTPUT</B> user number to retrieve.
-	 *  @return                 The nth defined user number; a negative value indicates an error occured.
+	 *  @return                 The nth defined user number; a negative value indicates an error occurred.
 	 *  @see                    GetCurrentSelectedOutputUserNumber, GetSelectedOutputCount, SetCurrentSelectedOutputUserNumber
 	 */
 	int                      GetNthSelectedOutputUserNumber(int n)const;

From fc1d6ef789171ce6feef8a7ad5fe0ce298a2a4d9 Mon Sep 17 00:00:00 2001
From: Darth Vader <darth@empire.com>
Date: Fri, 6 Dec 2024 00:27:54 +0000
Subject: [PATCH 266/384] Squashed 'examples/com/' changes from
 af8d7af7..a0ea2708

a0ea2708 Fix typos

git-subtree-dir: examples/com
git-subtree-split: a0ea2708e5bace20877bdafb23bbe9f14b84c82d
---
 python/parallel_advect.py | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/python/parallel_advect.py b/python/parallel_advect.py
index a1229d8b..74b01084 100644
--- a/python/parallel_advect.py
+++ b/python/parallel_advect.py
@@ -214,7 +214,7 @@ class ReactionModel(object):
 class PhreeqcCalculator(object):
     """All PHREEQC calculations happen here.
 
-    This is the only place where we interact wit IPhreeqc.
+    This is the only place where we interact with IPhreeqc.
     Each instance of this class might run in a different
     process using `multiprocessing`.
     """

From 47a34ca634047faf645ba7302fee4f6de934dcfd Mon Sep 17 00:00:00 2001
From: Darth Vader <darth@empire.com>
Date: Fri, 6 Dec 2024 00:27:57 +0000
Subject: [PATCH 267/384] Squashed 'database/' changes from 1a221cd7..bf60c1ca

bf60c1ca Fix typos

git-subtree-dir: database
git-subtree-split: bf60c1ca9d528f429086991e96e445f6b3976981
---
 OtherDatabases/CEMDATA18-31-03-2022-phaseVol.dat   | 2 +-
 OtherDatabases/CEMDATA18.1-16-01-2019-phaseVol.dat | 2 +-
 OtherDatabases/CEMDATA18.dat                       | 2 +-
 OtherDatabases/PSINA_12_07_110615_DAV_s_win.dat    | 2 +-
 4 files changed, 4 insertions(+), 4 deletions(-)

diff --git a/OtherDatabases/CEMDATA18-31-03-2022-phaseVol.dat b/OtherDatabases/CEMDATA18-31-03-2022-phaseVol.dat
index 1006f59b..02b98dc6 100644
--- a/OtherDatabases/CEMDATA18-31-03-2022-phaseVol.dat
+++ b/OtherDatabases/CEMDATA18-31-03-2022-phaseVol.dat
@@ -24,7 +24,7 @@ SOLUTION_MASTER_SPECIES
 
 
 #
-#  elemen     species	alk   gfw_formula element_gfw atomic number
+# element     species	alk   gfw_formula element_gfw atomic number
 #
 
 
diff --git a/OtherDatabases/CEMDATA18.1-16-01-2019-phaseVol.dat b/OtherDatabases/CEMDATA18.1-16-01-2019-phaseVol.dat
index c27d0cd5..37a27609 100644
--- a/OtherDatabases/CEMDATA18.1-16-01-2019-phaseVol.dat
+++ b/OtherDatabases/CEMDATA18.1-16-01-2019-phaseVol.dat
@@ -22,7 +22,7 @@ SOLUTION_MASTER_SPECIES
 
 
 #
-#  elemen     species	alk   gfw_formula element_gfw atomic number
+# element     species	alk   gfw_formula element_gfw atomic number
 #
 
 
diff --git a/OtherDatabases/CEMDATA18.dat b/OtherDatabases/CEMDATA18.dat
index 80be5ba5..961964fc 100644
--- a/OtherDatabases/CEMDATA18.dat
+++ b/OtherDatabases/CEMDATA18.dat
@@ -18,7 +18,7 @@ SOLUTION_MASTER_SPECIES
 
 
 #
-#  elemen     species	alk   gfw_formula element_gfw atomic number
+# element     species	alk   gfw_formula element_gfw atomic number
 #
 
 
diff --git a/OtherDatabases/PSINA_12_07_110615_DAV_s_win.dat b/OtherDatabases/PSINA_12_07_110615_DAV_s_win.dat
index 0e6c024f..23d30410 100644
--- a/OtherDatabases/PSINA_12_07_110615_DAV_s_win.dat
+++ b/OtherDatabases/PSINA_12_07_110615_DAV_s_win.dat
@@ -61,7 +61,7 @@ SOLUTION_MASTER_SPECIES
 #                                                                                                      
 #                                                                                                      
 #
-#  elemen     species        alk   gfw_formula element_gfw atomic Disposition           Source of data 
+# element     species        alk   gfw_formula element_gfw atomic Disposition           Source of data
 #                                                          number   PMATCHC    
 #
 H               H+          -1.0        H         1.008   #   1       Ele              NAGRA NTB 91-17   

From 3c8e294fd35563abbf53316d100d9f900e2b5b5a Mon Sep 17 00:00:00 2001
From: Darth Vader <darth@empire.com>
Date: Fri, 6 Dec 2024 16:49:25 +0000
Subject: [PATCH 268/384] Squashed 'phreeqcpp/' changes from c369020..b948e30

b948e30 Exception caught in PhreeqcI. Null pointer for bad definition in SURFACE_MASTER_SPECIES. Test case surf_error added, which catches the error, but run exits.

git-subtree-dir: phreeqcpp
git-subtree-split: b948e30d1ef801f52c99736b58e79dcff5537e23
---
 tidy.cpp | 9 +++++++++
 1 file changed, 9 insertions(+)

diff --git a/tidy.cpp b/tidy.cpp
index 9449e350..c6dc3ebf 100644
--- a/tidy.cpp
+++ b/tidy.cpp
@@ -2312,6 +2312,15 @@ tidy_species(void)
 		}
 		/* store sequence number in master structure */
 		master[i]->number = i;
+		if (master[i]->s == NULL)
+		{
+			input_error++;
+			error_string = sformatf(
+				"Species pointer is null for, %s. Check your _MASTER_ and _SPECIES definitions.",
+				master[i]->elt->name);
+			error_msg(error_string, STOP);
+		}
+
 		if (strcmp(master[i]->elt->name, "Alkalinity") != 0)
 		{
 			if (master[i]->primary == TRUE)

From d3b4c500de84f4dd207eb30b3a612fac16db167d Mon Sep 17 00:00:00 2001
From: Darth Vader <darth@empire.com>
Date: Fri, 6 Dec 2024 16:50:05 +0000
Subject: [PATCH 269/384] Squashed 'src/' changes from 51eedbc2..b4a1f672

b4a1f672 Merge commit '3c8e294fd35563abbf53316d100d9f900e2b5b5a'
3c8e294f Squashed 'phreeqcpp/' changes from c369020..b948e30

git-subtree-dir: src
git-subtree-split: b4a1f672db7d7203a306a7c499cf8c67142da2bc
---
 phreeqcpp/tidy.cpp | 9 +++++++++
 1 file changed, 9 insertions(+)

diff --git a/phreeqcpp/tidy.cpp b/phreeqcpp/tidy.cpp
index 9449e350..c6dc3ebf 100644
--- a/phreeqcpp/tidy.cpp
+++ b/phreeqcpp/tidy.cpp
@@ -2312,6 +2312,15 @@ tidy_species(void)
 		}
 		/* store sequence number in master structure */
 		master[i]->number = i;
+		if (master[i]->s == NULL)
+		{
+			input_error++;
+			error_string = sformatf(
+				"Species pointer is null for, %s. Check your _MASTER_ and _SPECIES definitions.",
+				master[i]->elt->name);
+			error_msg(error_string, STOP);
+		}
+
 		if (strcmp(master[i]->elt->name, "Alkalinity") != 0)
 		{
 			if (master[i]->primary == TRUE)

From 0574a86c4ee8888db3264728889b391638cd3c29 Mon Sep 17 00:00:00 2001
From: Darth Vader <darth@empire.com>
Date: Fri, 6 Dec 2024 16:50:10 +0000
Subject: [PATCH 270/384] Squashed 'phreeqc3-examples/' changes from
 09d4a0ba..8f9acfc7

8f9acfc7 Updated cmake_minimum_required and fixed surf_error test

git-subtree-dir: phreeqc3-examples
git-subtree-split: 8f9acfc77c9261e87c156056b8acafc21946298f
---
 CMakeLists.txt | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/CMakeLists.txt b/CMakeLists.txt
index 4da5d523..64a40b1b 100644
--- a/CMakeLists.txt
+++ b/CMakeLists.txt
@@ -1,4 +1,4 @@
-cmake_minimum_required (VERSION 3.9)
+cmake_minimum_required (VERSION 3.10)
 
 SET(phreeqc_EXAMPLES
 co2.dat

From da8a610a668bae761ba95addfde3ca5809cab95d Mon Sep 17 00:00:00 2001
From: David Parkhurst <dlparkhurst@gmail.com>
Date: Sat, 4 Jan 2025 13:13:06 -0700
Subject: [PATCH 271/384] Fixed examples to have fewer warnings. Fixed headers
 of some database files. Changed some output from warnings to comments.

---
 Makefile.am | 2 ++
 ex11        | 4 ++--
 ex12        | 4 ++--
 ex12a       | 7 ++++---
 ex13a       | 4 ++--
 ex13ac      | 8 ++++----
 ex13b       | 4 ++--
 ex13c       | 4 ++--
 ex15        | 8 ++++----
 ex15a       | 8 ++++----
 ex15b       | 8 ++++----
 ex20b       | 1 +
 ex21        | 1 +
 ex22        | 2 ++
 ex9         | 2 ++
 15 files changed, 38 insertions(+), 29 deletions(-)

diff --git a/Makefile.am b/Makefile.am
index 2987311e..39faa04d 100644
--- a/Makefile.am
+++ b/Makefile.am
@@ -8,6 +8,8 @@ examplesdir = $(docdir)/examples
 dist_examples_DATA = $(EXAMPLES)
 
 EXAMPLES= \
+	co2.dat \
+	co2_VP.dat \
 	co2.tsv \
 	ex1 \
 	ex2 \
diff --git a/ex11 b/ex11
index 963492ce..4e79007a 100644
--- a/ex11
+++ b/ex11
@@ -58,13 +58,13 @@ USER_GRAPH 1
 END
 TRANSPORT
         -cells           40
-        -lengths         0.002
+        -lengths         40*0.002
         -shifts          100
         -time_step       720.0
         -flow_direction  forward
         -boundary_conditions   flux  flux
         -diffusion_coefficient 0.0e-9
-        -dispersivities  0.002
+        -dispersivities  40*0.002
         -correct_disp    true
         -punch_cells     40
         -punch_frequency 1
diff --git a/ex12 b/ex12
index ec562301..512e4b75 100644
--- a/ex12
+++ b/ex12
@@ -47,8 +47,8 @@ TRANSPORT           # Make column temperature 0C, displace Cl
    -shifts  60
    -flow_direction  forward
    -boundary_conditions flux  flux
-   -lengths 0.333333
-   -dispersivities        0.0     # No dispersion
+   -lengths 60*0.333333
+   -dispersivities        60*0.0     # No dispersion
    -diffusion_coefficient 0.0     # No diffusion
    -thermal_diffusion     1.0     # No retardation for heat
 END
diff --git a/ex12a b/ex12a
index cfbe4262..d0209b7c 100644
--- a/ex12a
+++ b/ex12a
@@ -56,9 +56,9 @@ TRANSPORT   # Diffuse 24C, NaCl solution from column ends
    -shifts  1
    -flow_direction diffusion
    -boundary_conditions  constant  closed
-   -lengths           1.0
+   -lengths           20*1.0
    -thermal_diffusion 3.0        # Heat is retarded equal to Na
-   -dispersivities    0.0        # No dispersion
+   -dispersivities    20*0.0        # No dispersion
    -diffusion_coefficient 0.3e-9 # m^2/s
    -time_step         1.0e+10    # 317 years, 19 substeps will be used
 SELECTED_OUTPUT
@@ -121,7 +121,8 @@ END
 #
 TRANSPORT  # no need to redefine parameters that don't change from 20 cell model
    -cells        60
-   -lengths      0.33333333333333333
+   -lengths      60*0.33333333333333333
+   -disp         60*0.0
    -punch_cells  1-60
 SELECTED_OUTPUT
    -active        true      # See also PRINT; selected_output false
diff --git a/ex13a b/ex13a
index 129b568c..97d393df 100644
--- a/ex13a
+++ b/ex13a
@@ -34,8 +34,8 @@ TRANSPORT
    -time_step       3600
    -boundary_conditions   flux  flux
    -diffusion_coefficient 0.0
-   -lengths         0.1
-   -dispersivities  0.015
+   -lengths         20*0.1
+   -dispersivities  20*0.015
    -stagnant   1  6.8e-6  0.3        0.1
 #   1 stagnant layer^, ^alpha, ^epsil(m), ^epsil(im)
 END
diff --git a/ex13ac b/ex13ac
index eeb735ac..2f5b8d8f 100644
--- a/ex13ac
+++ b/ex13ac
@@ -34,8 +34,8 @@ TRANSPORT
         -time_step       3600
         -boundary_conditions   flux  flux
         -diffusion_coefficient 0.0
-        -lengths         0.1
-        -dispersivities  0.015
+        -lengths         20*0.1
+        -dispersivities  20*0.015
         -stagnant   1  6.8e-6  0.3        0.1
 #   1 stagnant layer^, ^alpha, ^epsil(m), ^epsil(im)
 END
@@ -228,8 +228,8 @@ TRANSPORT
         -time_step       3600
         -boundary_conditions   flux  flux
         -diffusion_coefficient 0.0
-        -lengths         0.1
-        -dispersivities  0.015
+        -lengths         20*0.1
+        -dispersivities  20*0.015
       -stagnant        5
 END
 SOLUTION 0  # Original solution reenters
diff --git a/ex13b b/ex13b
index 259d0236..500f8a3d 100644
--- a/ex13b
+++ b/ex13b
@@ -55,8 +55,8 @@ TRANSPORT
    -time_step       3600
    -boundary_conditions   flux  flux
    -diffusion_coefficient 0.0
-   -lengths         0.1
-   -dispersivities  0.015
+   -lengths         20*0.1
+   -dispersivities  20*0.015
    -stagnant        1
 END
 SOLUTION 0  # Original solution reenters
diff --git a/ex13c b/ex13c
index f5abdca9..49cf2903 100644
--- a/ex13c
+++ b/ex13c
@@ -155,8 +155,8 @@ TRANSPORT
    -time_step       3600
    -boundary_conditions   flux  flux
    -diffusion_coefficient 0.0
-   -lengths         0.1
-   -dispersivities  0.015
+   -lengths         20*0.1
+   -dispersivities  20*0.015
    -stagnant        5
 END
 SOLUTION 0  # Original solution reenters
diff --git a/ex15 b/ex15
index c6b73165..61a92d25 100644
--- a/ex15
+++ b/ex15
@@ -135,12 +135,12 @@ USER_GRAPH 2 Example 15
         -end          -end
 TRANSPORT First 20 hours have NTA and cobalt in infilling solution
         -cells                10
-        -lengths              1
+        -lengths              10*1
         -shifts               20
         -time_step            3600
         -flow_direction       forward
         -boundary_conditions  flux flux
-        -dispersivities       .05
+        -dispersivities       10*.05
         -correct_disp         true
         -diffusion_coefficient 0.0
         -punch_cells          10
@@ -183,13 +183,13 @@ USER_GRAPH 2
         -end        
 TRANSPORT First 20 hours have NTA and cobalt in infilling solution
         -cells                20
-        -lengths              0.5
+        -lengths              20*0.5
         -shifts               40
         -initial_time         0
         -time_step            1800
         -flow_direction       forward
         -boundary_conditions  flux  flux
-        -dispersivities       .05
+        -dispersivities       20*.05
         -correct_disp         true
         -diffusion_coefficient 0.0
         -punch_cells          20
diff --git a/ex15a b/ex15a
index aa49f946..05baccd3 100644
--- a/ex15a
+++ b/ex15a
@@ -118,12 +118,12 @@ USER_GRAPH Example 15A
         -end
 TRANSPORT First 20 hours have NTA and cobalt in infilling solution
         -cells                10
-        -lengths              1
+        -lengths              10*1
         -shifts               20
         -time_step            3600
         -flow_direction       forward
         -boundary_conditions  flux flux
-        -dispersivities       .05
+        -dispersivities       10*.05
         -correct_disp         true
         -diffusion_coefficient 0.0
         -punch_cells          10
@@ -156,13 +156,13 @@ USER_GRAPH
         -end
 TRANSPORT First 20 hours have NTA and cobalt in infilling solution
         -cells                20
-        -lengths              0.5
+        -lengths              20*0.5
         -shifts               40
         -initial_time         0
         -time_step            1800
         -flow_direction       forward
         -boundary_conditions  flux  flux
-        -dispersivities       .05
+        -dispersivities       20*.05
         -correct_disp         true
         -diffusion_coefficient 0.0
         -punch_cells          20
diff --git a/ex15b b/ex15b
index 219074e7..e836b898 100644
--- a/ex15b
+++ b/ex15b
@@ -103,12 +103,12 @@ USER_PUNCH
         -end
 TRANSPORT First 20 hours have NTA and cobalt in infilling solution
         -cells                10
-        -lengths              1
+        -lengths              10*1
         -shifts               20
         -time_step            3600
         -flow_direction       forward
         -boundary_conditions  flux flux
-        -dispersivities       .05
+        -dispersivities       10*.05
         -correct_disp         true
         -diffusion_coefficient 0.0
         -punch_cells          10
@@ -147,13 +147,13 @@ USER_PUNCH
         -end
 TRANSPORT First 20 hours have NTA and cobalt in infilling solution
         -cells                20
-        -lengths              0.5
+        -lengths              20*0.5
         -shifts               40
         -initial_time         0
         -time_step            1800
         -flow_direction       forward
         -boundary_conditions  flux  flux
-        -dispersivities       .05
+        -dispersivities       20*.05
         -correct_disp         true
         -diffusion_coefficient 0.0
         -punch_cells          20
diff --git a/ex20b b/ex20b
index 9fc9687c..52fbd08b 100644
--- a/ex20b
+++ b/ex20b
@@ -96,6 +96,7 @@ USER_PUNCH
 END
 PRINT
 	-selected_output false
+	-warnings        0
 END
 INCLUDE$ ex20_open
 END
diff --git a/ex21 b/ex21
index e255d814..6ba0a3c8 100644
--- a/ex21
+++ b/ex21
@@ -357,5 +357,6 @@ USER_PUNCH
 END
 PRINT
  -selected_out false
+ -status       false
 INCLUDE$ radial
 END
diff --git a/ex22 b/ex22
index 7309ad8e..5dc3a51e 100644
--- a/ex22
+++ b/ex22
@@ -1,6 +1,8 @@
 TITLE Example 22.--Compare experimental CO2 solubilities at high CO2 pressure with
       Peng-Robinson calc`ns with fixed-volume gas_phase, 25, 50, 75, 100, 150 oC.
 #PRINT; -reset false
+PRINT
+-warnings 0
 SOLUTION 1
 GAS_PHASE 1
     -fixed_volume
diff --git a/ex9 b/ex9
index 48855840..cd34f3fe 100644
--- a/ex9
+++ b/ex9
@@ -96,6 +96,8 @@ Goethite
         Fe_triOOH + 3 H+ = Fe_tri+3 + 2 H2O
         log_k   -1.0
 END
+PRINT
+-warnings 0
 SOLUTION 1
         pH  7.0
         pe 10.0  O2(g) -0.67

From 20d3a9e5e6e6b2b27c53394ca1eab37b9fdef414 Mon Sep 17 00:00:00 2001
From: David Parkhurst <dlparkhurst@gmail.com>
Date: Sat, 4 Jan 2025 13:13:06 -0700
Subject: [PATCH 272/384] Fixed examples to have fewer warnings. Fixed headers
 of some database files. Changed some output from warnings to comments.

---
 Amm.dat            | 2 +-
 Kinec.v2.dat       | 2 +-
 Kinec_v3.dat       | 2 +-
 Tipping_Hurley.dat | 1 -
 phreeqc.dat        | 6 +++---
 phreeqc_rates.dat  | 2 +-
 pitzer.dat         | 2 +-
 7 files changed, 8 insertions(+), 9 deletions(-)

diff --git a/Amm.dat b/Amm.dat
index d38840e9..c095a395 100644
--- a/Amm.dat
+++ b/Amm.dat
@@ -1,4 +1,4 @@
-# PHREEQC.DAT for calculating temperature and pressure dependence of reactions, and the specific conductance and viscosity of the solution. Based on:
+# Amm.dat for calculating temperature and pressure dependence of reactions, and the specific conductance and viscosity of the solution. Based on:
 #   diffusion coefficients and molal volumina of aqueous species, solubility and volume of minerals, and critical temperatures and pressures of gases in Peng-Robinson's EOS.
 # Details are given at the end of this file.
 
diff --git a/Kinec.v2.dat b/Kinec.v2.dat
index e4c1339b..e3cb6865 100644
--- a/Kinec.v2.dat
+++ b/Kinec.v2.dat
@@ -1,4 +1,4 @@
-# KINEC.v2.dat - last edited April 18, 2024 by MA and EHO.
+# Kinec.v2.dat - last edited April 18, 2024 by MA and EHO.
 #
 # This database contains the parameters for calculating mineral dissolution rates for primary and secondary silicate minerals using the equations and parameters reported by Hermanska et al. (2022, 2023),
 # and dissolution rates for other non)-silicate mineral systems using the equations and parameters reported by Oelkers and Addassi (2024, in preparation).
diff --git a/Kinec_v3.dat b/Kinec_v3.dat
index fd613fd7..8a753756 100644
--- a/Kinec_v3.dat
+++ b/Kinec_v3.dat
@@ -1,4 +1,4 @@
-# KINEC_v3.dat - last edited July 23, 2024 by MA and EHO.
+# Kinec_v3.dat - last edited July 23, 2024 by MA and EHO.
 #
 # This database contains the parameters for calculating mineral dissolution rates for primary and secondary silicate minerals using the equations and parameters reported by Hermanska et al. (2022, 2023),
 # and dissolution rates for other mineral systems using the equations and parameters reported by Oelkers and addassi (2024*).
diff --git a/Tipping_Hurley.dat b/Tipping_Hurley.dat
index 471fe128..ea61af2b 100644
--- a/Tipping_Hurley.dat
+++ b/Tipping_Hurley.dat
@@ -2,7 +2,6 @@
 # Created 17 May 2024 14:30:44
 # c:\3rdParty\lsp\lsp.exe  -f2 -k="asis" -ts "Tipping_Hurley.dat"
 
-#  $Id: wateq4f.dat 6895 2012-08-21 18:10:05Z dlpark $
 # Revised arsenic data from Archer and Nordstrom (2002)
 
 SOLUTION_MASTER_SPECIES
diff --git a/phreeqc.dat b/phreeqc.dat
index 01cdbe3c..d89cef0d 100644
--- a/phreeqc.dat
+++ b/phreeqc.dat
@@ -1,8 +1,8 @@
-# File 1 = C:\GitPrograms\phreeqc3-1\database\Amm.dat, 22/05/2024  19:38, 1948 lines, 55817 bytes, md5=78b3659799b73ddca128328b6ee7533b
+# File 1 = C:\GitPrograms\phreeqc3-1\database\phreeqc.dat, 22/05/2024  19:38, 1948 lines, 55817 bytes, md5=78b3659799b73ddca128328b6ee7533b
 # Created 22 May 2024 19:55:37
-# C:\3rdParty\lsp\lsp.exe -f2 -k=asis -ts Amm.dat
+# C:\3rdParty\lsp\lsp.exe -f2 -k=asis -ts phreeqc.dat
 
-# PHREEQC.DAT for calculating temperature and pressure dependence of reactions, and the specific conductance and viscosity of the solution. Based on:
+# phreeqc.dat for calculating temperature and pressure dependence of reactions, and the specific conductance and viscosity of the solution. Based on:
 #   diffusion coefficients and molal volumina of aqueous species, solubility and volume of minerals, and critical temperatures and pressures of gases in Peng-Robinson's EOS.
 # Details are given at the end of this file.
 
diff --git a/phreeqc_rates.dat b/phreeqc_rates.dat
index 2c777a45..2721908d 100644
--- a/phreeqc_rates.dat
+++ b/phreeqc_rates.dat
@@ -1,4 +1,4 @@
-# PHREEQC.DAT for calculating temperature and pressure dependence of reactions, and the specific conductance and viscosity of the solution. Augmented with kinetic rates for minerals from compilations. Based on:
+# phreeqc_rates.dat for calculating temperature and pressure dependence of reactions, and the specific conductance and viscosity of the solution. Augmented with kinetic rates for minerals from compilations. Based on:
 #   diffusion coefficients and molal volumina of aqueous species, solubility and volume of minerals, and critical temperatures and pressures of gases in Peng-Robinson's EOS.
 # Details are given at the end of this file.
 
diff --git a/pitzer.dat b/pitzer.dat
index eb1c87f2..d18b8023 100644
--- a/pitzer.dat
+++ b/pitzer.dat
@@ -1,4 +1,4 @@
-# Pitzer.DAT for calculating temperature and pressure dependence of reactions, and the specific conductance and viscosity of the solution, using
+# pitzer.dat for calculating temperature and pressure dependence of reactions, and the specific conductance and viscosity of the solution, using
 #   diffusion coefficients of species, molal volumina of aqueous species and minerals, and critical temperatures and pressures of gases used in Peng-Robinson's EOS.
 # Details are given at the end of this file.
 

From 7afa4755116f041a37c52ecdeb716a64033fdd1f Mon Sep 17 00:00:00 2001
From: Darth Vader <darth@empire.com>
Date: Tue, 7 Jan 2025 19:59:19 +0000
Subject: [PATCH 273/384] Squashed 'phreeqcpp/' changes from b948e30..c81916a

c81916a Fixed examples to have fewer warnings. Fixed headers of some database files. Changed some output from warnings to comments.

git-subtree-dir: phreeqcpp
git-subtree-split: c81916ad120db26b431bae629b25e64447b72c75
---
 mainsubs.cpp  | 12 +++++++++---
 transport.cpp | 18 +++++++++++-------
 2 files changed, 20 insertions(+), 10 deletions(-)

diff --git a/mainsubs.cpp b/mainsubs.cpp
index ba317af0..11ee782d 100644
--- a/mainsubs.cpp
+++ b/mainsubs.cpp
@@ -681,9 +681,15 @@ initial_gas_phases(int print)
 			if (pr.user_print)
 				print_user_print();
 			if (PR /*&& use.Get_gas_phase_ptr()->total_p > 1.0*/)
- 				warning_msg("While initializing gas phase composition by equilibrating:\n"
-				"         Found definitions of gas` critical temperature and pressure.\n"
-				"         Going to use Peng-Robinson in subsequent calculations.\n");
+			{
+				std::ostringstream msg;
+				msg << "\nWhile initializing gas phase composition by equilibrating:\n";
+				msg << "     Found definitions of gas critical temperature and pressure.\n";
+				msg << "     Going to use Peng-Robinson in subsequent calculations.\n";
+				screen_msg(msg.str().c_str());
+				output_msg(msg.str().c_str());
+				log_msg(msg.str().c_str());
+			}
 			xgas_save(n_user);
 			punch_all();
 			/* free_model_allocs(); */
diff --git a/transport.cpp b/transport.cpp
index 7bde99d4..f7ee9b4e 100644
--- a/transport.cpp
+++ b/transport.cpp
@@ -508,13 +508,17 @@ transport(void)
 		/*
 		* Now transport
 		*/
-		if (implicit)
-			snprintf(token, sizeof(token), "\nCalculating implicit transport: %d (mobile) cells, %d shifts, %d mixruns, max. mixf = %g.\n\n",
-				count_cells, count_shifts - transport_start + 1, nmix, max_mixf);
-		else
-			snprintf(token, sizeof(token), "\nCalculating transport: %d (mobile) cells, %d shifts, %d mixruns...\n\n",
-				count_cells, count_shifts - transport_start + 1, nmix);
-		warning_msg(token);
+		{
+			if (implicit)
+				snprintf(token, sizeof(token), "\nCalculating implicit transport: %d (mobile) cells, %d shifts, %d mixruns, max. mixf = %g.\n\n",
+					count_cells, count_shifts - transport_start + 1, nmix, max_mixf);
+			else
+				snprintf(token, sizeof(token), "\nCalculating transport: %d (mobile) cells, %d shifts, %d mixruns...\n\n",
+					count_cells, count_shifts - transport_start + 1, nmix);
+			screen_msg(token);
+			output_msg(token);
+			log_msg(token);
+		}
 		max_iter = 0;
 		for (transport_step = transport_start; transport_step <= count_shifts;
 			transport_step++)

From 35f13a0f66449dd0d7f01732a52d2c2078728e2a Mon Sep 17 00:00:00 2001
From: Darth Vader <darth@empire.com>
Date: Tue, 7 Jan 2025 19:59:57 +0000
Subject: [PATCH 274/384] Squashed 'src/' changes from b4a1f672..47bcb44d

47bcb44d Merge commit '7afa4755116f041a37c52ecdeb716a64033fdd1f'
7afa4755 Squashed 'phreeqcpp/' changes from b948e30..c81916a

git-subtree-dir: src
git-subtree-split: 47bcb44d5ee21759c606efe72f0a50d8d7c3b638
---
 phreeqcpp/mainsubs.cpp  | 12 +++++++++---
 phreeqcpp/transport.cpp | 18 +++++++++++-------
 2 files changed, 20 insertions(+), 10 deletions(-)

diff --git a/phreeqcpp/mainsubs.cpp b/phreeqcpp/mainsubs.cpp
index ba317af0..11ee782d 100644
--- a/phreeqcpp/mainsubs.cpp
+++ b/phreeqcpp/mainsubs.cpp
@@ -681,9 +681,15 @@ initial_gas_phases(int print)
 			if (pr.user_print)
 				print_user_print();
 			if (PR /*&& use.Get_gas_phase_ptr()->total_p > 1.0*/)
- 				warning_msg("While initializing gas phase composition by equilibrating:\n"
-				"         Found definitions of gas` critical temperature and pressure.\n"
-				"         Going to use Peng-Robinson in subsequent calculations.\n");
+			{
+				std::ostringstream msg;
+				msg << "\nWhile initializing gas phase composition by equilibrating:\n";
+				msg << "     Found definitions of gas critical temperature and pressure.\n";
+				msg << "     Going to use Peng-Robinson in subsequent calculations.\n";
+				screen_msg(msg.str().c_str());
+				output_msg(msg.str().c_str());
+				log_msg(msg.str().c_str());
+			}
 			xgas_save(n_user);
 			punch_all();
 			/* free_model_allocs(); */
diff --git a/phreeqcpp/transport.cpp b/phreeqcpp/transport.cpp
index 7bde99d4..f7ee9b4e 100644
--- a/phreeqcpp/transport.cpp
+++ b/phreeqcpp/transport.cpp
@@ -508,13 +508,17 @@ transport(void)
 		/*
 		* Now transport
 		*/
-		if (implicit)
-			snprintf(token, sizeof(token), "\nCalculating implicit transport: %d (mobile) cells, %d shifts, %d mixruns, max. mixf = %g.\n\n",
-				count_cells, count_shifts - transport_start + 1, nmix, max_mixf);
-		else
-			snprintf(token, sizeof(token), "\nCalculating transport: %d (mobile) cells, %d shifts, %d mixruns...\n\n",
-				count_cells, count_shifts - transport_start + 1, nmix);
-		warning_msg(token);
+		{
+			if (implicit)
+				snprintf(token, sizeof(token), "\nCalculating implicit transport: %d (mobile) cells, %d shifts, %d mixruns, max. mixf = %g.\n\n",
+					count_cells, count_shifts - transport_start + 1, nmix, max_mixf);
+			else
+				snprintf(token, sizeof(token), "\nCalculating transport: %d (mobile) cells, %d shifts, %d mixruns...\n\n",
+					count_cells, count_shifts - transport_start + 1, nmix);
+			screen_msg(token);
+			output_msg(token);
+			log_msg(token);
+		}
 		max_iter = 0;
 		for (transport_step = transport_start; transport_step <= count_shifts;
 			transport_step++)

From 48d952740c344516d2d238bc7f1ae41807a0b7d2 Mon Sep 17 00:00:00 2001
From: Darth Vader <darth@empire.com>
Date: Tue, 7 Jan 2025 20:00:03 +0000
Subject: [PATCH 275/384] Squashed 'database/' changes from bf60c1ca..4e898381

4e898381 Merge branch 'master' into mix_error
20d3a9e5 Fixed examples to have fewer warnings. Fixed headers of some database files. Changed some output from warnings to comments.

git-subtree-dir: database
git-subtree-split: 4e898381542ce722cd7c3c74fe9c2592ec34d41b
---
 Amm.dat            | 2 +-
 Kinec.v2.dat       | 2 +-
 Kinec_v3.dat       | 2 +-
 Tipping_Hurley.dat | 1 -
 phreeqc.dat        | 6 +++---
 phreeqc_rates.dat  | 2 +-
 pitzer.dat         | 2 +-
 7 files changed, 8 insertions(+), 9 deletions(-)

diff --git a/Amm.dat b/Amm.dat
index d38840e9..c095a395 100644
--- a/Amm.dat
+++ b/Amm.dat
@@ -1,4 +1,4 @@
-# PHREEQC.DAT for calculating temperature and pressure dependence of reactions, and the specific conductance and viscosity of the solution. Based on:
+# Amm.dat for calculating temperature and pressure dependence of reactions, and the specific conductance and viscosity of the solution. Based on:
 #   diffusion coefficients and molal volumina of aqueous species, solubility and volume of minerals, and critical temperatures and pressures of gases in Peng-Robinson's EOS.
 # Details are given at the end of this file.
 
diff --git a/Kinec.v2.dat b/Kinec.v2.dat
index e4c1339b..e3cb6865 100644
--- a/Kinec.v2.dat
+++ b/Kinec.v2.dat
@@ -1,4 +1,4 @@
-# KINEC.v2.dat - last edited April 18, 2024 by MA and EHO.
+# Kinec.v2.dat - last edited April 18, 2024 by MA and EHO.
 #
 # This database contains the parameters for calculating mineral dissolution rates for primary and secondary silicate minerals using the equations and parameters reported by Hermanska et al. (2022, 2023),
 # and dissolution rates for other non)-silicate mineral systems using the equations and parameters reported by Oelkers and Addassi (2024, in preparation).
diff --git a/Kinec_v3.dat b/Kinec_v3.dat
index fd613fd7..8a753756 100644
--- a/Kinec_v3.dat
+++ b/Kinec_v3.dat
@@ -1,4 +1,4 @@
-# KINEC_v3.dat - last edited July 23, 2024 by MA and EHO.
+# Kinec_v3.dat - last edited July 23, 2024 by MA and EHO.
 #
 # This database contains the parameters for calculating mineral dissolution rates for primary and secondary silicate minerals using the equations and parameters reported by Hermanska et al. (2022, 2023),
 # and dissolution rates for other mineral systems using the equations and parameters reported by Oelkers and addassi (2024*).
diff --git a/Tipping_Hurley.dat b/Tipping_Hurley.dat
index 471fe128..ea61af2b 100644
--- a/Tipping_Hurley.dat
+++ b/Tipping_Hurley.dat
@@ -2,7 +2,6 @@
 # Created 17 May 2024 14:30:44
 # c:\3rdParty\lsp\lsp.exe  -f2 -k="asis" -ts "Tipping_Hurley.dat"
 
-#  $Id: wateq4f.dat 6895 2012-08-21 18:10:05Z dlpark $
 # Revised arsenic data from Archer and Nordstrom (2002)
 
 SOLUTION_MASTER_SPECIES
diff --git a/phreeqc.dat b/phreeqc.dat
index 01cdbe3c..d89cef0d 100644
--- a/phreeqc.dat
+++ b/phreeqc.dat
@@ -1,8 +1,8 @@
-# File 1 = C:\GitPrograms\phreeqc3-1\database\Amm.dat, 22/05/2024  19:38, 1948 lines, 55817 bytes, md5=78b3659799b73ddca128328b6ee7533b
+# File 1 = C:\GitPrograms\phreeqc3-1\database\phreeqc.dat, 22/05/2024  19:38, 1948 lines, 55817 bytes, md5=78b3659799b73ddca128328b6ee7533b
 # Created 22 May 2024 19:55:37
-# C:\3rdParty\lsp\lsp.exe -f2 -k=asis -ts Amm.dat
+# C:\3rdParty\lsp\lsp.exe -f2 -k=asis -ts phreeqc.dat
 
-# PHREEQC.DAT for calculating temperature and pressure dependence of reactions, and the specific conductance and viscosity of the solution. Based on:
+# phreeqc.dat for calculating temperature and pressure dependence of reactions, and the specific conductance and viscosity of the solution. Based on:
 #   diffusion coefficients and molal volumina of aqueous species, solubility and volume of minerals, and critical temperatures and pressures of gases in Peng-Robinson's EOS.
 # Details are given at the end of this file.
 
diff --git a/phreeqc_rates.dat b/phreeqc_rates.dat
index 2c777a45..2721908d 100644
--- a/phreeqc_rates.dat
+++ b/phreeqc_rates.dat
@@ -1,4 +1,4 @@
-# PHREEQC.DAT for calculating temperature and pressure dependence of reactions, and the specific conductance and viscosity of the solution. Augmented with kinetic rates for minerals from compilations. Based on:
+# phreeqc_rates.dat for calculating temperature and pressure dependence of reactions, and the specific conductance and viscosity of the solution. Augmented with kinetic rates for minerals from compilations. Based on:
 #   diffusion coefficients and molal volumina of aqueous species, solubility and volume of minerals, and critical temperatures and pressures of gases in Peng-Robinson's EOS.
 # Details are given at the end of this file.
 
diff --git a/pitzer.dat b/pitzer.dat
index eb1c87f2..d18b8023 100644
--- a/pitzer.dat
+++ b/pitzer.dat
@@ -1,4 +1,4 @@
-# Pitzer.DAT for calculating temperature and pressure dependence of reactions, and the specific conductance and viscosity of the solution, using
+# pitzer.dat for calculating temperature and pressure dependence of reactions, and the specific conductance and viscosity of the solution, using
 #   diffusion coefficients of species, molal volumina of aqueous species and minerals, and critical temperatures and pressures of gases used in Peng-Robinson's EOS.
 # Details are given at the end of this file.
 

From 3d759f69973bad20c855f53a0a75a3db3b35516a Mon Sep 17 00:00:00 2001
From: Darth Vader <darth@empire.com>
Date: Tue, 7 Jan 2025 20:00:06 +0000
Subject: [PATCH 276/384] Squashed 'phreeqc3-examples/' changes from
 8f9acfc7..1777f2bc

1777f2bc Merge branch 'mix_error' of github.com:dlparkhurst/phreeqc3-1 into mix_error
da8a610a Fixed examples to have fewer warnings. Fixed headers of some database files. Changed some output from warnings to comments.

git-subtree-dir: phreeqc3-examples
git-subtree-split: 1777f2bc99bd9b655e838908e0fdfb81bfdd1e3f
---
 Makefile.am | 2 ++
 ex11        | 4 ++--
 ex12        | 4 ++--
 ex12a       | 7 ++++---
 ex13a       | 4 ++--
 ex13ac      | 8 ++++----
 ex13b       | 4 ++--
 ex13c       | 4 ++--
 ex15        | 8 ++++----
 ex15a       | 8 ++++----
 ex15b       | 8 ++++----
 ex20b       | 1 +
 ex21        | 1 +
 ex22        | 2 ++
 ex9         | 2 ++
 15 files changed, 38 insertions(+), 29 deletions(-)

diff --git a/Makefile.am b/Makefile.am
index 2987311e..39faa04d 100644
--- a/Makefile.am
+++ b/Makefile.am
@@ -8,6 +8,8 @@ examplesdir = $(docdir)/examples
 dist_examples_DATA = $(EXAMPLES)
 
 EXAMPLES= \
+	co2.dat \
+	co2_VP.dat \
 	co2.tsv \
 	ex1 \
 	ex2 \
diff --git a/ex11 b/ex11
index 963492ce..4e79007a 100644
--- a/ex11
+++ b/ex11
@@ -58,13 +58,13 @@ USER_GRAPH 1
 END
 TRANSPORT
         -cells           40
-        -lengths         0.002
+        -lengths         40*0.002
         -shifts          100
         -time_step       720.0
         -flow_direction  forward
         -boundary_conditions   flux  flux
         -diffusion_coefficient 0.0e-9
-        -dispersivities  0.002
+        -dispersivities  40*0.002
         -correct_disp    true
         -punch_cells     40
         -punch_frequency 1
diff --git a/ex12 b/ex12
index ec562301..512e4b75 100644
--- a/ex12
+++ b/ex12
@@ -47,8 +47,8 @@ TRANSPORT           # Make column temperature 0C, displace Cl
    -shifts  60
    -flow_direction  forward
    -boundary_conditions flux  flux
-   -lengths 0.333333
-   -dispersivities        0.0     # No dispersion
+   -lengths 60*0.333333
+   -dispersivities        60*0.0     # No dispersion
    -diffusion_coefficient 0.0     # No diffusion
    -thermal_diffusion     1.0     # No retardation for heat
 END
diff --git a/ex12a b/ex12a
index cfbe4262..d0209b7c 100644
--- a/ex12a
+++ b/ex12a
@@ -56,9 +56,9 @@ TRANSPORT   # Diffuse 24C, NaCl solution from column ends
    -shifts  1
    -flow_direction diffusion
    -boundary_conditions  constant  closed
-   -lengths           1.0
+   -lengths           20*1.0
    -thermal_diffusion 3.0        # Heat is retarded equal to Na
-   -dispersivities    0.0        # No dispersion
+   -dispersivities    20*0.0        # No dispersion
    -diffusion_coefficient 0.3e-9 # m^2/s
    -time_step         1.0e+10    # 317 years, 19 substeps will be used
 SELECTED_OUTPUT
@@ -121,7 +121,8 @@ END
 #
 TRANSPORT  # no need to redefine parameters that don't change from 20 cell model
    -cells        60
-   -lengths      0.33333333333333333
+   -lengths      60*0.33333333333333333
+   -disp         60*0.0
    -punch_cells  1-60
 SELECTED_OUTPUT
    -active        true      # See also PRINT; selected_output false
diff --git a/ex13a b/ex13a
index 129b568c..97d393df 100644
--- a/ex13a
+++ b/ex13a
@@ -34,8 +34,8 @@ TRANSPORT
    -time_step       3600
    -boundary_conditions   flux  flux
    -diffusion_coefficient 0.0
-   -lengths         0.1
-   -dispersivities  0.015
+   -lengths         20*0.1
+   -dispersivities  20*0.015
    -stagnant   1  6.8e-6  0.3        0.1
 #   1 stagnant layer^, ^alpha, ^epsil(m), ^epsil(im)
 END
diff --git a/ex13ac b/ex13ac
index eeb735ac..2f5b8d8f 100644
--- a/ex13ac
+++ b/ex13ac
@@ -34,8 +34,8 @@ TRANSPORT
         -time_step       3600
         -boundary_conditions   flux  flux
         -diffusion_coefficient 0.0
-        -lengths         0.1
-        -dispersivities  0.015
+        -lengths         20*0.1
+        -dispersivities  20*0.015
         -stagnant   1  6.8e-6  0.3        0.1
 #   1 stagnant layer^, ^alpha, ^epsil(m), ^epsil(im)
 END
@@ -228,8 +228,8 @@ TRANSPORT
         -time_step       3600
         -boundary_conditions   flux  flux
         -diffusion_coefficient 0.0
-        -lengths         0.1
-        -dispersivities  0.015
+        -lengths         20*0.1
+        -dispersivities  20*0.015
       -stagnant        5
 END
 SOLUTION 0  # Original solution reenters
diff --git a/ex13b b/ex13b
index 259d0236..500f8a3d 100644
--- a/ex13b
+++ b/ex13b
@@ -55,8 +55,8 @@ TRANSPORT
    -time_step       3600
    -boundary_conditions   flux  flux
    -diffusion_coefficient 0.0
-   -lengths         0.1
-   -dispersivities  0.015
+   -lengths         20*0.1
+   -dispersivities  20*0.015
    -stagnant        1
 END
 SOLUTION 0  # Original solution reenters
diff --git a/ex13c b/ex13c
index f5abdca9..49cf2903 100644
--- a/ex13c
+++ b/ex13c
@@ -155,8 +155,8 @@ TRANSPORT
    -time_step       3600
    -boundary_conditions   flux  flux
    -diffusion_coefficient 0.0
-   -lengths         0.1
-   -dispersivities  0.015
+   -lengths         20*0.1
+   -dispersivities  20*0.015
    -stagnant        5
 END
 SOLUTION 0  # Original solution reenters
diff --git a/ex15 b/ex15
index c6b73165..61a92d25 100644
--- a/ex15
+++ b/ex15
@@ -135,12 +135,12 @@ USER_GRAPH 2 Example 15
         -end          -end
 TRANSPORT First 20 hours have NTA and cobalt in infilling solution
         -cells                10
-        -lengths              1
+        -lengths              10*1
         -shifts               20
         -time_step            3600
         -flow_direction       forward
         -boundary_conditions  flux flux
-        -dispersivities       .05
+        -dispersivities       10*.05
         -correct_disp         true
         -diffusion_coefficient 0.0
         -punch_cells          10
@@ -183,13 +183,13 @@ USER_GRAPH 2
         -end        
 TRANSPORT First 20 hours have NTA and cobalt in infilling solution
         -cells                20
-        -lengths              0.5
+        -lengths              20*0.5
         -shifts               40
         -initial_time         0
         -time_step            1800
         -flow_direction       forward
         -boundary_conditions  flux  flux
-        -dispersivities       .05
+        -dispersivities       20*.05
         -correct_disp         true
         -diffusion_coefficient 0.0
         -punch_cells          20
diff --git a/ex15a b/ex15a
index aa49f946..05baccd3 100644
--- a/ex15a
+++ b/ex15a
@@ -118,12 +118,12 @@ USER_GRAPH Example 15A
         -end
 TRANSPORT First 20 hours have NTA and cobalt in infilling solution
         -cells                10
-        -lengths              1
+        -lengths              10*1
         -shifts               20
         -time_step            3600
         -flow_direction       forward
         -boundary_conditions  flux flux
-        -dispersivities       .05
+        -dispersivities       10*.05
         -correct_disp         true
         -diffusion_coefficient 0.0
         -punch_cells          10
@@ -156,13 +156,13 @@ USER_GRAPH
         -end
 TRANSPORT First 20 hours have NTA and cobalt in infilling solution
         -cells                20
-        -lengths              0.5
+        -lengths              20*0.5
         -shifts               40
         -initial_time         0
         -time_step            1800
         -flow_direction       forward
         -boundary_conditions  flux  flux
-        -dispersivities       .05
+        -dispersivities       20*.05
         -correct_disp         true
         -diffusion_coefficient 0.0
         -punch_cells          20
diff --git a/ex15b b/ex15b
index 219074e7..e836b898 100644
--- a/ex15b
+++ b/ex15b
@@ -103,12 +103,12 @@ USER_PUNCH
         -end
 TRANSPORT First 20 hours have NTA and cobalt in infilling solution
         -cells                10
-        -lengths              1
+        -lengths              10*1
         -shifts               20
         -time_step            3600
         -flow_direction       forward
         -boundary_conditions  flux flux
-        -dispersivities       .05
+        -dispersivities       10*.05
         -correct_disp         true
         -diffusion_coefficient 0.0
         -punch_cells          10
@@ -147,13 +147,13 @@ USER_PUNCH
         -end
 TRANSPORT First 20 hours have NTA and cobalt in infilling solution
         -cells                20
-        -lengths              0.5
+        -lengths              20*0.5
         -shifts               40
         -initial_time         0
         -time_step            1800
         -flow_direction       forward
         -boundary_conditions  flux  flux
-        -dispersivities       .05
+        -dispersivities       20*.05
         -correct_disp         true
         -diffusion_coefficient 0.0
         -punch_cells          20
diff --git a/ex20b b/ex20b
index 9fc9687c..52fbd08b 100644
--- a/ex20b
+++ b/ex20b
@@ -96,6 +96,7 @@ USER_PUNCH
 END
 PRINT
 	-selected_output false
+	-warnings        0
 END
 INCLUDE$ ex20_open
 END
diff --git a/ex21 b/ex21
index e255d814..6ba0a3c8 100644
--- a/ex21
+++ b/ex21
@@ -357,5 +357,6 @@ USER_PUNCH
 END
 PRINT
  -selected_out false
+ -status       false
 INCLUDE$ radial
 END
diff --git a/ex22 b/ex22
index 7309ad8e..5dc3a51e 100644
--- a/ex22
+++ b/ex22
@@ -1,6 +1,8 @@
 TITLE Example 22.--Compare experimental CO2 solubilities at high CO2 pressure with
       Peng-Robinson calc`ns with fixed-volume gas_phase, 25, 50, 75, 100, 150 oC.
 #PRINT; -reset false
+PRINT
+-warnings 0
 SOLUTION 1
 GAS_PHASE 1
     -fixed_volume
diff --git a/ex9 b/ex9
index 48855840..cd34f3fe 100644
--- a/ex9
+++ b/ex9
@@ -96,6 +96,8 @@ Goethite
         Fe_triOOH + 3 H+ = Fe_tri+3 + 2 H2O
         log_k   -1.0
 END
+PRINT
+-warnings 0
 SOLUTION 1
         pH  7.0
         pe 10.0  O2(g) -0.67

From 797e95aadd3e1dd2932a04e862b1716867e21c11 Mon Sep 17 00:00:00 2001
From: "Charlton, Scott R" <charlton@usgs.gov>
Date: Tue, 7 Jan 2025 14:02:43 -0700
Subject: [PATCH 277/384] Updated RELEASE.TXT for 3.8.6

---
 RELEASE.TXT | 21 +++++++++++++++++++++
 1 file changed, 21 insertions(+)

diff --git a/RELEASE.TXT b/RELEASE.TXT
index 145842f6..6d34bc1b 100644
--- a/RELEASE.TXT
+++ b/RELEASE.TXT
@@ -1,4 +1,25 @@
 Version @PHREEQC_VER@: @PHREEQC_DATE@
+
+	-----------------
+	January 7, 2025
+	-----------------
+	PHREEQC: Refactored github actions to test CMake build based on autotools
+	distribution.
+
+	-----------------
+	January 4, 2025
+	-----------------
+	PHREEQC: Fixed examples to have fewer warnings. Fixed headers of 
+	some database files. Changed some output from warnings to comments.
+
+	-----------------
+	January 3, 2025
+	-----------------
+	PHREEQC: Fixed version and date string replacements in source distribution.
+
+
+Version 3.8.5: November 20, 2024
+
 	-----------------
 	November 15, 2024
 	-----------------

From bc33cd74844e5f14f8771f6cc85e6e89165ad2e9 Mon Sep 17 00:00:00 2001
From: Darth Vader <darth@empire.com>
Date: Tue, 7 Jan 2025 21:05:42 +0000
Subject: [PATCH 278/384] Squashed 'phreeqc3-doc/' changes from
 fd438d3e..797e95aa

797e95aa Updated RELEASE.TXT for 3.8.6

git-subtree-dir: phreeqc3-doc
git-subtree-split: 797e95aadd3e1dd2932a04e862b1716867e21c11
---
 RELEASE.TXT | 21 +++++++++++++++++++++
 1 file changed, 21 insertions(+)

diff --git a/RELEASE.TXT b/RELEASE.TXT
index 145842f6..6d34bc1b 100644
--- a/RELEASE.TXT
+++ b/RELEASE.TXT
@@ -1,4 +1,25 @@
 Version @PHREEQC_VER@: @PHREEQC_DATE@
+
+	-----------------
+	January 7, 2025
+	-----------------
+	PHREEQC: Refactored github actions to test CMake build based on autotools
+	distribution.
+
+	-----------------
+	January 4, 2025
+	-----------------
+	PHREEQC: Fixed examples to have fewer warnings. Fixed headers of 
+	some database files. Changed some output from warnings to comments.
+
+	-----------------
+	January 3, 2025
+	-----------------
+	PHREEQC: Fixed version and date string replacements in source distribution.
+
+
+Version 3.8.5: November 20, 2024
+
 	-----------------
 	November 15, 2024
 	-----------------

From 31517c71c70af07af992b2dceb8ebc1b8ff74e3d Mon Sep 17 00:00:00 2001
From: "Charlton, Scott R" <charlton@usgs.gov>
Date: Tue, 7 Jan 2025 15:23:23 -0700
Subject: [PATCH 279/384] Updated output for 3.8.6 release

---
 ex11.out   |   5 +-
 ex12.out   |   6 +-
 ex12a.out  |  17 ++-
 ex13a.out  |  12 +--
 ex13ac.out |  24 ++---
 ex13b.out  |  12 +--
 ex13c.out  |  12 +--
 ex15.out   |  24 ++---
 ex15a.out  |  24 ++---
 ex15b.out  |  24 +++--
 ex20b.out  | 295 +---------------------------------------------------
 ex21.out   |   4 +-
 ex22.out   | 299 +----------------------------------------------------
 ex7.out    |   6 +-
 ex9.out    |   4 +-
 15 files changed, 70 insertions(+), 698 deletions(-)

diff --git a/ex11.out b/ex11.out
index cdb77f30..dff27f2c 100644
--- a/ex11.out
+++ b/ex11.out
@@ -209,9 +209,6 @@ Reading input data for simulation 3.
 	        print_frequency 20
 	PRINT
 	 reset false
-WARNING: Cell-lengths were read for 1 cells. Last value is used till cell 40.
-WARNING: Dispersivities were read for 1 cells. Last value is used till cell 40.
-WARNING: 
+
 Calculating transport: 40 (mobile) cells, 100 shifts, 4 mixruns...
 
-
diff --git a/ex12.out b/ex12.out
index 9058b864..36435bf9 100644
--- a/ex12.out
+++ b/ex12.out
@@ -52,13 +52,9 @@ Reading input data for simulation 1.
 	    KX    0.048
 	PRINT
 	   reset   false
-WARNING: Cell-lengths were read for 1 cells. Last value is used till cell 60.
-WARNING: Dispersivities were read for 1 cells. Last value is used till cell 60.
-WARNING: 
+
 Calculating transport: 60 (mobile) cells, 60 shifts, 0 mixruns...
 
 
-WARNING: 
 Calculating transport: 60 (mobile) cells, 1 shifts, 122 mixruns...
 
-
diff --git a/ex12a.out b/ex12a.out
index b66ac9d5..3e639b14 100644
--- a/ex12a.out
+++ b/ex12a.out
@@ -72,14 +72,12 @@ Reading input data for simulation 1.
 	   shifts  1
 	   flow_direction diffusion
 	   boundary_conditions  constant  closed
-	   lengths           1.0
+	   lengths           20*1.0
 	   thermal_diffusion 3.0        # Heat is retarded equal to Na
-	   dispersivities    0.0        # No dispersion
+	   dispersivities    20*0.0        # No dispersion
 	   diffusion_coefficient 0.3e-9 # m^2/s
 	   time_step         1.0e+10    # 317 years, 19 substeps will be used
 	SELECTED_OUTPUT
-WARNING: Cell-lengths were read for 1 cells. Last value is used till cell 20.
-WARNING: Dispersivities were read for 1 cells. Last value is used till cell 20.
 	   file           ex12a.sel
 	   high_precision true
 	   reset          false
@@ -115,9 +113,8 @@ WARNING: Dispersivities were read for 1 cells. Last value is used till cell 20.
 	  2060 erfc = b * (a1 + b * (a2 + b * (a3 + b * (a4 + b * a5)))) * EXP(-(z * z))
 	  2080 RETURN
 	END
-WARNING: 
-Calculating transport: 20 (mobile) cells, 1 shifts, 14 mixruns...
 
+Calculating transport: 20 (mobile) cells, 1 shifts, 14 mixruns...
 
 	SELECTED_OUTPUT
 	   active        false     # See also PRINT; selected_output false
@@ -133,16 +130,14 @@ Calculating transport: 20 (mobile) cells, 1 shifts, 14 mixruns...
 	END
 	TRANSPORT  # no need to redefine parameters that don't change from 20 cell model
 	   cells        60
-	   lengths      0.33333333333333333
+	   lengths      60*0.33333333333333333
+	   disp         60*0.0
 	   punch_cells  1-60
 	SELECTED_OUTPUT
-WARNING: Cell-lengths were read for 1 cells. Last value is used till cell 60.
-WARNING: No dispersivities were read; disp = 0 assumed.
 	   active        true      # See also PRINT; selected_output false
 	END
-WARNING: 
-Calculating transport: 60 (mobile) cells, 1 shifts, 122 mixruns...
 
+Calculating transport: 60 (mobile) cells, 1 shifts, 122 mixruns...
 
 	SOLUTION                    # Initial solution calculation for pure water
 	PRINT
diff --git a/ex13a.out b/ex13a.out
index 466f1b4d..2bfcc91d 100644
--- a/ex13a.out
+++ b/ex13a.out
@@ -298,15 +298,12 @@ Reading input data for simulation 3.
 	   time_step       3600
 	   boundary_conditions   flux  flux
 	   diffusion_coefficient 0.0
-	   lengths         0.1
-	   dispersivities  0.015
+	   lengths         20*0.1
+	   dispersivities  20*0.015
 	   stagnant   1  6.8e-6  0.3        0.1
 	END
-WARNING: Cell-lengths were read for 1 cells. Last value is used till cell 20.
-WARNING: Dispersivities were read for 1 cells. Last value is used till cell 20.
-WARNING: 
-Calculating transport: 20 (mobile) cells, 5 shifts, 1 mixruns...
 
+Calculating transport: 20 (mobile) cells, 5 shifts, 1 mixruns...
 
 	SOLUTION 0  # Original solution with KNO3 reenters
 	   units   mmol/l
@@ -339,7 +336,6 @@ Calculating transport: 20 (mobile) cells, 5 shifts, 1 mixruns...
 	  20 GRAPH_Y TOT("Na")*1000 TOT("Cl")*1000
 	  -end
 	END
-WARNING: 
+
 Calculating transport: 20 (mobile) cells, 10 shifts, 1 mixruns...
 
-
diff --git a/ex13ac.out b/ex13ac.out
index 270f50d0..80af4cc0 100644
--- a/ex13ac.out
+++ b/ex13ac.out
@@ -298,15 +298,12 @@ Reading input data for simulation 3.
 	        time_step       3600
 	        boundary_conditions   flux  flux
 	        diffusion_coefficient 0.0
-	        lengths         0.1
-	        dispersivities  0.015
+	        lengths         20*0.1
+	        dispersivities  20*0.015
 	        stagnant   1  6.8e-6  0.3        0.1
 	END
-WARNING: Cell-lengths were read for 1 cells. Last value is used till cell 20.
-WARNING: Dispersivities were read for 1 cells. Last value is used till cell 20.
-WARNING: 
-Calculating transport: 20 (mobile) cells, 5 shifts, 1 mixruns...
 
+Calculating transport: 20 (mobile) cells, 5 shifts, 1 mixruns...
 
 	SOLUTION 0  # Original solution with KNO3 reenters
 	        units   mmol/l
@@ -340,9 +337,8 @@ Calculating transport: 20 (mobile) cells, 5 shifts, 1 mixruns...
 	  30 plot_xy dist, TOT("Cl")*1000, color = Green, symbol = Diamond, symbol_size = 7
 	  -end
 	END
-WARNING: 
-Calculating transport: 20 (mobile) cells, 10 shifts, 1 mixruns...
 
+Calculating transport: 20 (mobile) cells, 10 shifts, 1 mixruns...
 
 	PRINT
 	 user_graph false
@@ -819,15 +815,12 @@ Calculating transport: 20 (mobile) cells, 10 shifts, 1 mixruns...
 	        time_step       3600
 	        boundary_conditions   flux  flux
 	        diffusion_coefficient 0.0
-	        lengths         0.1
-	        dispersivities  0.015
+	        lengths         20*0.1
+	        dispersivities  20*0.015
 	      stagnant        5
 	END
-WARNING: Cell-lengths were read for 1 cells. Last value is used till cell 20.
-WARNING: Dispersivities were read for 1 cells. Last value is used till cell 20.
-WARNING: 
-Calculating transport: 20 (mobile) cells, 5 shifts, 1 mixruns...
 
+Calculating transport: 20 (mobile) cells, 5 shifts, 1 mixruns...
 
 	SOLUTION 0  # Original solution reenters
 	        units   mmol/l
@@ -858,7 +851,6 @@ Calculating transport: 20 (mobile) cells, 5 shifts, 1 mixruns...
 	  30 plot_xy dist, TOT("Cl")*1000, color = Green, symbol = Plus
 	  -end
 	END
-WARNING: 
+
 Calculating transport: 20 (mobile) cells, 10 shifts, 1 mixruns...
 
-
diff --git a/ex13b.out b/ex13b.out
index f344d133..d4289e43 100644
--- a/ex13b.out
+++ b/ex13b.out
@@ -418,15 +418,12 @@ Reading input data for simulation 3.
 	   time_step       3600
 	   boundary_conditions   flux  flux
 	   diffusion_coefficient 0.0
-	   lengths         0.1
-	   dispersivities  0.015
+	   lengths         20*0.1
+	   dispersivities  20*0.015
 	   stagnant        1
 	END
-WARNING: Cell-lengths were read for 1 cells. Last value is used till cell 20.
-WARNING: Dispersivities were read for 1 cells. Last value is used till cell 20.
-WARNING: 
-Calculating transport: 20 (mobile) cells, 5 shifts, 1 mixruns...
 
+Calculating transport: 20 (mobile) cells, 5 shifts, 1 mixruns...
 
 	SOLUTION 0  # Original solution reenters
 	   units   mmol/l
@@ -459,7 +456,6 @@ Calculating transport: 20 (mobile) cells, 5 shifts, 1 mixruns...
 	  20 GRAPH_Y TOT("Na")*1000 TOT("Cl")*1000
 	   -end
 	END
-WARNING: 
+
 Calculating transport: 20 (mobile) cells, 10 shifts, 1 mixruns...
 
-
diff --git a/ex13c.out b/ex13c.out
index 133a732a..915fc706 100644
--- a/ex13c.out
+++ b/ex13c.out
@@ -738,15 +738,12 @@ Reading input data for simulation 3.
 	   time_step       3600
 	   boundary_conditions   flux  flux
 	   diffusion_coefficient 0.0
-	   lengths         0.1
-	   dispersivities  0.015
+	   lengths         20*0.1
+	   dispersivities  20*0.015
 	   stagnant        5
 	END
-WARNING: Cell-lengths were read for 1 cells. Last value is used till cell 20.
-WARNING: Dispersivities were read for 1 cells. Last value is used till cell 20.
-WARNING: 
-Calculating transport: 20 (mobile) cells, 5 shifts, 1 mixruns...
 
+Calculating transport: 20 (mobile) cells, 5 shifts, 1 mixruns...
 
 	SOLUTION 0  # Original solution reenters
 	   units   mmol/l
@@ -779,7 +776,6 @@ Calculating transport: 20 (mobile) cells, 5 shifts, 1 mixruns...
 	  20 GRAPH_Y TOT("Na")*1000 TOT("Cl")*1000
 	    -end
 	END
-WARNING: 
+
 Calculating transport: 20 (mobile) cells, 10 shifts, 1 mixruns...
 
-
diff --git a/ex15.out b/ex15.out
index 9a9a3664..ee723fbf 100644
--- a/ex15.out
+++ b/ex15.out
@@ -141,12 +141,12 @@ Reading input data for simulation 1.
 	        -end          -end
 	TRANSPORT First 20 hours have NTA and cobalt in infilling solution
 	        cells                10
-	        lengths              1
+	        lengths              10*1
 	        shifts               20
 	        time_step            3600
 	        flow_direction       forward
 	        boundary_conditions  flux flux
-	        dispersivities       .05
+	        dispersivities       10*.05
 	        correct_disp         true
 	        diffusion_coefficient 0.0
 	        punch_cells          10
@@ -154,21 +154,17 @@ Reading input data for simulation 1.
 	        print_cells          10
 	        print_frequency      5
 	COPY solution 101 0 # initial column solution becomes influent
-WARNING: Cell-lengths were read for 1 cells. Last value is used till cell 10.
-WARNING: Dispersivities were read for 1 cells. Last value is used till cell 10.
 	END
-WARNING: 
-Calculating transport: 10 (mobile) cells, 20 shifts, 1 mixruns...
 
+Calculating transport: 10 (mobile) cells, 20 shifts, 1 mixruns...
 
 	TRANSPORT Last 55 hours with background infilling solution
 	        shifts               55
 	COPY cell 100 0 # for the 20 cell model...
 	COPY cell 101 1-20
 	END
-WARNING: 
-Calculating transport: 10 (mobile) cells, 55 shifts, 1 mixruns...
 
+Calculating transport: 10 (mobile) cells, 55 shifts, 1 mixruns...
 
 	USER_PUNCH
 	        start
@@ -198,13 +194,13 @@ Calculating transport: 10 (mobile) cells, 55 shifts, 1 mixruns...
 	        -end        
 	TRANSPORT First 20 hours have NTA and cobalt in infilling solution
 	        cells                20
-	        lengths              0.5
+	        lengths              20*0.5
 	        shifts               40
 	        initial_time         0
 	        time_step            1800
 	        flow_direction       forward
 	        boundary_conditions  flux  flux
-	        dispersivities       .05
+	        dispersivities       20*.05
 	        correct_disp         true
 	        diffusion_coefficient 0.0
 	        punch_cells          20
@@ -212,19 +208,15 @@ Calculating transport: 10 (mobile) cells, 55 shifts, 1 mixruns...
 	        print_cells          20
 	        print_frequency      10
 	COPY cell 101 0
-WARNING: Cell-lengths were read for 1 cells. Last value is used till cell 20.
-WARNING: Dispersivities were read for 1 cells. Last value is used till cell 20.
 	END
 WARNING: USER_PUNCH: Headings count does not match number of calls to PUNCH.
 
-WARNING: 
-Calculating transport: 20 (mobile) cells, 40 shifts, 1 mixruns...
 
+Calculating transport: 20 (mobile) cells, 40 shifts, 1 mixruns...
 
 	TRANSPORT Last 55 hours with background infilling solution
 	        shifts               110
 	END
-WARNING: 
+
 Calculating transport: 20 (mobile) cells, 110 shifts, 1 mixruns...
 
-
diff --git a/ex15a.out b/ex15a.out
index 0c18f49f..747e04f0 100644
--- a/ex15a.out
+++ b/ex15a.out
@@ -127,12 +127,12 @@ Reading input data for simulation 1.
 	        -end
 	TRANSPORT First 20 hours have NTA and cobalt in infilling solution
 	        cells                10
-	        lengths              1
+	        lengths              10*1
 	        shifts               20
 	        time_step            3600
 	        flow_direction       forward
 	        boundary_conditions  flux flux
-	        dispersivities       .05
+	        dispersivities       10*.05
 	        correct_disp         true
 	        diffusion_coefficient 0.0
 	        punch_cells          10
@@ -140,21 +140,17 @@ Reading input data for simulation 1.
 	        print_cells          10
 	        print_frequency      5
 	COPY solution 101 0 # initial column solution becomes influent
-WARNING: Cell-lengths were read for 1 cells. Last value is used till cell 10.
-WARNING: Dispersivities were read for 1 cells. Last value is used till cell 10.
 	END
-WARNING: 
-Calculating transport: 10 (mobile) cells, 20 shifts, 1 mixruns...
 
+Calculating transport: 10 (mobile) cells, 20 shifts, 1 mixruns...
 
 	TRANSPORT Last 55 hours with background infilling solution
 	        shifts               55
 	COPY cell 100 0 # for the 20 cell model...
 	COPY cell 101 1-20
 	END
-WARNING: 
-Calculating transport: 10 (mobile) cells, 55 shifts, 1 mixruns...
 
+Calculating transport: 10 (mobile) cells, 55 shifts, 1 mixruns...
 
 	USER_PUNCH
 	        start
@@ -175,13 +171,13 @@ Calculating transport: 10 (mobile) cells, 55 shifts, 1 mixruns...
 	        -end
 	TRANSPORT First 20 hours have NTA and cobalt in infilling solution
 	        cells                20
-	        lengths              0.5
+	        lengths              20*0.5
 	        shifts               40
 	        initial_time         0
 	        time_step            1800
 	        flow_direction       forward
 	        boundary_conditions  flux  flux
-	        dispersivities       .05
+	        dispersivities       20*.05
 	        correct_disp         true
 	        diffusion_coefficient 0.0
 	        punch_cells          20
@@ -189,19 +185,15 @@ Calculating transport: 10 (mobile) cells, 55 shifts, 1 mixruns...
 	        print_cells          20
 	        print_frequency      10
 	COPY cell 101 0
-WARNING: Cell-lengths were read for 1 cells. Last value is used till cell 20.
-WARNING: Dispersivities were read for 1 cells. Last value is used till cell 20.
 	END
 WARNING: USER_PUNCH: Headings count does not match number of calls to PUNCH.
 
-WARNING: 
-Calculating transport: 20 (mobile) cells, 40 shifts, 1 mixruns...
 
+Calculating transport: 20 (mobile) cells, 40 shifts, 1 mixruns...
 
 	TRANSPORT Last 55 hours with background infilling solution
 	        shifts               110
 	END
-WARNING: 
+
 Calculating transport: 20 (mobile) cells, 110 shifts, 1 mixruns...
 
-
diff --git a/ex15b.out b/ex15b.out
index 3b5dcddd..e7fde239 100644
--- a/ex15b.out
+++ b/ex15b.out
@@ -111,12 +111,12 @@ Reading input data for simulation 1.
 	        end
 	TRANSPORT First 20 hours have NTA and cobalt in infilling solution
 	        cells                10
-	        lengths              1
+	        lengths              10*1
 	        shifts               20
 	        time_step            3600
 	        flow_direction       forward
 	        boundary_conditions  flux flux
-	        dispersivities       .05
+	        dispersivities       10*.05
 	        correct_disp         true
 	        diffusion_coefficient 0.0
 	        punch_cells          10
@@ -125,8 +125,6 @@ Reading input data for simulation 1.
 	        print_frequency      5
 	        warnings false
 	USER_GRAPH Example 15B
-WARNING: Cell-lengths were read for 1 cells. Last value is used till cell 10.
-WARNING: Dispersivities were read for 1 cells. Last value is used till cell 10.
 	        -headings 10_cells: Co+2 CoNTA- Biomass
 	        -chart_title "Example 15, Sorbed Species"
 	        -axis_titles "Time / hours" "nmol / kgw" "Biomass / (mg/L)"
@@ -143,11 +141,17 @@ WARNING: Dispersivities were read for 1 cells. Last value is used till cell 10.
 	        -end
 	COPY solution 101 0
 	END
+
+Calculating transport: 10 (mobile) cells, 20 shifts, 1 mixruns...
+
 	TRANSPORT Last 55 hours with background infilling solution
 	        shifts               55
 	COPY cell 100 0
 	COPY cell 101 1-20
 	END
+
+Calculating transport: 10 (mobile) cells, 55 shifts, 1 mixruns...
+
 	USER_PUNCH
 	        start
 	  10 punch TOTAL_TIME/3600 + 3600/4/3600
@@ -157,13 +161,13 @@ WARNING: Dispersivities were read for 1 cells. Last value is used till cell 10.
 	        end
 	TRANSPORT First 20 hours have NTA and cobalt in infilling solution
 	        cells                20
-	        lengths              0.5
+	        lengths              20*0.5
 	        shifts               40
 	        initial_time         0
 	        time_step            1800
 	        flow_direction       forward
 	        boundary_conditions  flux  flux
-	        dispersivities       .05
+	        dispersivities       20*.05
 	        correct_disp         true
 	        diffusion_coefficient 0.0
 	        punch_cells          20
@@ -171,8 +175,6 @@ WARNING: Dispersivities were read for 1 cells. Last value is used till cell 10.
 	        print_cells          20
 	        print_frequency      10
 	USER_GRAPH
-WARNING: Cell-lengths were read for 1 cells. Last value is used till cell 20.
-WARNING: Dispersivities were read for 1 cells. Last value is used till cell 20.
 	        -headings 20_cells: Co+2 CoNTA- Biomass
 	        -start
 	  10 x = TOTAL_TIME/3600 + 3600/4/3600
@@ -183,6 +185,12 @@ WARNING: Dispersivities were read for 1 cells. Last value is used till cell 20.
 	        -end
 	COPY cell 101 0
 	END
+
+Calculating transport: 20 (mobile) cells, 40 shifts, 1 mixruns...
+
 	TRANSPORT Last 55 hours with background infilling solution
 	        shifts               110
 	END
+
+Calculating transport: 20 (mobile) cells, 110 shifts, 1 mixruns...
+
diff --git a/ex20b.out b/ex20b.out
index ac7b8d00..0dfc16cc 100644
--- a/ex20b.out
+++ b/ex20b.out
@@ -250,6 +250,7 @@ Reading input data for simulation 7.
 
 	PRINT
 		selected_output false
+		warnings        0
 	END
 ------------------
 End of simulation.
@@ -1603,12 +1604,6 @@ Beginning of batch-reaction calculations.
 
 Reaction step 1.
 
-WARNING: Maximum iterations exceeded, 100
-
-WARNING: Numerical method failed with this set of convergence parameters.
-
-WARNING: Trying reduced tolerance 1e-16 ...
-
 Using solution 1.	Solution after simulation 12.
 Using solid solution assemblage 1.	With [14C]
 Using reaction 1.	
@@ -1885,12 +1880,6 @@ Beginning of batch-reaction calculations.
 
 Reaction step 1.
 
-WARNING: Maximum iterations exceeded, 100
-
-WARNING: Numerical method failed with this set of convergence parameters.
-
-WARNING: Trying reduced tolerance 1e-16 ...
-
 Using solution 1.	Solution after simulation 13.
 Using solid solution assemblage 1.	With [14C]
 Using reaction 1.	
@@ -3271,12 +3260,6 @@ Beginning of batch-reaction calculations.
 
 Reaction step 1.
 
-WARNING: Maximum iterations exceeded, 100
-
-WARNING: Numerical method failed with this set of convergence parameters.
-
-WARNING: Trying reduced tolerance 1e-16 ...
-
 Using solution 1.	Solution after simulation 18.
 Using solid solution assemblage 1.	With [14C]
 Using reaction 1.	
@@ -3553,12 +3536,6 @@ Beginning of batch-reaction calculations.
 
 Reaction step 1.
 
-WARNING: Maximum iterations exceeded, 100
-
-WARNING: Numerical method failed with this set of convergence parameters.
-
-WARNING: Trying reduced tolerance 1e-16 ...
-
 Using solution 1.	Solution after simulation 19.
 Using solid solution assemblage 1.	With [14C]
 Using reaction 1.	
@@ -3835,12 +3812,6 @@ Beginning of batch-reaction calculations.
 
 Reaction step 1.
 
-WARNING: Maximum iterations exceeded, 100
-
-WARNING: Numerical method failed with this set of convergence parameters.
-
-WARNING: Trying reduced tolerance 1e-16 ...
-
 Using solution 1.	Solution after simulation 20.
 Using solid solution assemblage 1.	With [14C]
 Using reaction 1.	
@@ -4117,12 +4088,6 @@ Beginning of batch-reaction calculations.
 
 Reaction step 1.
 
-WARNING: Maximum iterations exceeded, 100
-
-WARNING: Numerical method failed with this set of convergence parameters.
-
-WARNING: Trying reduced tolerance 1e-16 ...
-
 Using solution 1.	Solution after simulation 21.
 Using solid solution assemblage 1.	With [14C]
 Using reaction 1.	
@@ -4399,12 +4364,6 @@ Beginning of batch-reaction calculations.
 
 Reaction step 1.
 
-WARNING: Maximum iterations exceeded, 100
-
-WARNING: Numerical method failed with this set of convergence parameters.
-
-WARNING: Trying reduced tolerance 1e-16 ...
-
 Using solution 1.	Solution after simulation 22.
 Using solid solution assemblage 1.	With [14C]
 Using reaction 1.	
@@ -4679,12 +4638,6 @@ Beginning of batch-reaction calculations.
 
 Reaction step 1.
 
-WARNING: Maximum iterations exceeded, 100
-
-WARNING: Numerical method failed with this set of convergence parameters.
-
-WARNING: Trying reduced tolerance 1e-16 ...
-
 Using solution 1.	Solution after simulation 23.
 Using solid solution assemblage 1.	With [14C]
 Using reaction 1.	
@@ -5511,12 +5464,6 @@ Beginning of batch-reaction calculations.
 
 Reaction step 1.
 
-WARNING: Maximum iterations exceeded, 100
-
-WARNING: Numerical method failed with this set of convergence parameters.
-
-WARNING: Trying reduced tolerance 1e-16 ...
-
 Using solution 1.	Solution after simulation 26.
 Using solid solution assemblage 1.	With [14C]
 Using reaction 1.	
@@ -6065,12 +6012,6 @@ Beginning of batch-reaction calculations.
 
 Reaction step 1.
 
-WARNING: Maximum iterations exceeded, 100
-
-WARNING: Numerical method failed with this set of convergence parameters.
-
-WARNING: Trying reduced tolerance 1e-16 ...
-
 Using solution 1.	Solution after simulation 28.
 Using solid solution assemblage 1.	With [14C]
 Using reaction 1.	
@@ -7997,12 +7938,6 @@ Beginning of batch-reaction calculations.
 
 Reaction step 1.
 
-WARNING: Maximum iterations exceeded, 100
-
-WARNING: Numerical method failed with this set of convergence parameters.
-
-WARNING: Trying reduced tolerance 1e-16 ...
-
 Using solution 1.	Solution after simulation 35.
 Using solid solution assemblage 1.	With [14C]
 Using reaction 1.	
@@ -8279,12 +8214,6 @@ Beginning of batch-reaction calculations.
 
 Reaction step 1.
 
-WARNING: Maximum iterations exceeded, 100
-
-WARNING: Numerical method failed with this set of convergence parameters.
-
-WARNING: Trying reduced tolerance 1e-16 ...
-
 Using solution 1.	Solution after simulation 36.
 Using solid solution assemblage 1.	With [14C]
 Using reaction 1.	
@@ -9111,12 +9040,6 @@ Beginning of batch-reaction calculations.
 
 Reaction step 1.
 
-WARNING: Maximum iterations exceeded, 100
-
-WARNING: Numerical method failed with this set of convergence parameters.
-
-WARNING: Trying reduced tolerance 1e-16 ...
-
 Using solution 1.	Solution after simulation 39.
 Using solid solution assemblage 1.	With [14C]
 Using reaction 1.	
@@ -9943,12 +9866,6 @@ Beginning of batch-reaction calculations.
 
 Reaction step 1.
 
-WARNING: Maximum iterations exceeded, 100
-
-WARNING: Numerical method failed with this set of convergence parameters.
-
-WARNING: Trying reduced tolerance 1e-16 ...
-
 Using solution 1.	Solution after simulation 42.
 Using solid solution assemblage 1.	With [14C]
 Using reaction 1.	
@@ -10777,12 +10694,6 @@ Beginning of batch-reaction calculations.
 
 Reaction step 1.
 
-WARNING: Maximum iterations exceeded, 100
-
-WARNING: Numerical method failed with this set of convergence parameters.
-
-WARNING: Trying reduced tolerance 1e-16 ...
-
 Using solution 1.	Solution after simulation 45.
 Using solid solution assemblage 1.	With [14C]
 Using reaction 1.	
@@ -11059,12 +10970,6 @@ Beginning of batch-reaction calculations.
 
 Reaction step 1.
 
-WARNING: Maximum iterations exceeded, 100
-
-WARNING: Numerical method failed with this set of convergence parameters.
-
-WARNING: Trying reduced tolerance 1e-16 ...
-
 Using solution 1.	Solution after simulation 46.
 Using solid solution assemblage 1.	With [14C]
 Using reaction 1.	
@@ -11893,12 +11798,6 @@ Beginning of batch-reaction calculations.
 
 Reaction step 1.
 
-WARNING: Maximum iterations exceeded, 100
-
-WARNING: Numerical method failed with this set of convergence parameters.
-
-WARNING: Trying reduced tolerance 1e-16 ...
-
 Using solution 1.	Solution after simulation 49.
 Using solid solution assemblage 1.	With [14C]
 Using reaction 1.	
@@ -12451,12 +12350,6 @@ Beginning of batch-reaction calculations.
 
 Reaction step 1.
 
-WARNING: Maximum iterations exceeded, 100
-
-WARNING: Numerical method failed with this set of convergence parameters.
-
-WARNING: Trying reduced tolerance 1e-16 ...
-
 Using solution 1.	Solution after simulation 51.
 Using solid solution assemblage 1.	With [14C]
 Using reaction 1.	
@@ -12733,12 +12626,6 @@ Beginning of batch-reaction calculations.
 
 Reaction step 1.
 
-WARNING: Maximum iterations exceeded, 100
-
-WARNING: Numerical method failed with this set of convergence parameters.
-
-WARNING: Trying reduced tolerance 1e-16 ...
-
 Using solution 1.	Solution after simulation 52.
 Using solid solution assemblage 1.	With [14C]
 Using reaction 1.	
@@ -13291,12 +13178,6 @@ Beginning of batch-reaction calculations.
 
 Reaction step 1.
 
-WARNING: Maximum iterations exceeded, 100
-
-WARNING: Numerical method failed with this set of convergence parameters.
-
-WARNING: Trying reduced tolerance 1e-16 ...
-
 Using solution 1.	Solution after simulation 54.
 Using solid solution assemblage 1.	With [14C]
 Using reaction 1.	
@@ -13573,12 +13454,6 @@ Beginning of batch-reaction calculations.
 
 Reaction step 1.
 
-WARNING: Maximum iterations exceeded, 100
-
-WARNING: Numerical method failed with this set of convergence parameters.
-
-WARNING: Trying reduced tolerance 1e-16 ...
-
 Using solution 1.	Solution after simulation 55.
 Using solid solution assemblage 1.	With [14C]
 Using reaction 1.	
@@ -13855,12 +13730,6 @@ Beginning of batch-reaction calculations.
 
 Reaction step 1.
 
-WARNING: Maximum iterations exceeded, 100
-
-WARNING: Numerical method failed with this set of convergence parameters.
-
-WARNING: Trying reduced tolerance 1e-16 ...
-
 Using solution 1.	Solution after simulation 56.
 Using solid solution assemblage 1.	With [14C]
 Using reaction 1.	
@@ -14413,12 +14282,6 @@ Beginning of batch-reaction calculations.
 
 Reaction step 1.
 
-WARNING: Maximum iterations exceeded, 100
-
-WARNING: Numerical method failed with this set of convergence parameters.
-
-WARNING: Trying reduced tolerance 1e-16 ...
-
 Using solution 1.	Solution after simulation 58.
 Using solid solution assemblage 1.	With [14C]
 Using reaction 1.	
@@ -15523,12 +15386,6 @@ Beginning of batch-reaction calculations.
 
 Reaction step 1.
 
-WARNING: Maximum iterations exceeded, 100
-
-WARNING: Numerical method failed with this set of convergence parameters.
-
-WARNING: Trying reduced tolerance 1e-16 ...
-
 Using solution 1.	Solution after simulation 62.
 Using solid solution assemblage 1.	With [14C]
 Using reaction 1.	
@@ -15805,12 +15662,6 @@ Beginning of batch-reaction calculations.
 
 Reaction step 1.
 
-WARNING: Maximum iterations exceeded, 100
-
-WARNING: Numerical method failed with this set of convergence parameters.
-
-WARNING: Trying reduced tolerance 1e-16 ...
-
 Using solution 1.	Solution after simulation 63.
 Using solid solution assemblage 1.	With [14C]
 Using reaction 1.	
@@ -16363,12 +16214,6 @@ Beginning of batch-reaction calculations.
 
 Reaction step 1.
 
-WARNING: Maximum iterations exceeded, 100
-
-WARNING: Numerical method failed with this set of convergence parameters.
-
-WARNING: Trying reduced tolerance 1e-16 ...
-
 Using solution 1.	Solution after simulation 65.
 Using solid solution assemblage 1.	With [14C]
 Using reaction 1.	
@@ -16645,12 +16490,6 @@ Beginning of batch-reaction calculations.
 
 Reaction step 1.
 
-WARNING: Maximum iterations exceeded, 100
-
-WARNING: Numerical method failed with this set of convergence parameters.
-
-WARNING: Trying reduced tolerance 1e-16 ...
-
 Using solution 1.	Solution after simulation 66.
 Using solid solution assemblage 1.	With [14C]
 Using reaction 1.	
@@ -16927,12 +16766,6 @@ Beginning of batch-reaction calculations.
 
 Reaction step 1.
 
-WARNING: Maximum iterations exceeded, 100
-
-WARNING: Numerical method failed with this set of convergence parameters.
-
-WARNING: Trying reduced tolerance 1e-16 ...
-
 Using solution 1.	Solution after simulation 67.
 Using solid solution assemblage 1.	With [14C]
 Using reaction 1.	
@@ -17209,12 +17042,6 @@ Beginning of batch-reaction calculations.
 
 Reaction step 1.
 
-WARNING: Maximum iterations exceeded, 100
-
-WARNING: Numerical method failed with this set of convergence parameters.
-
-WARNING: Trying reduced tolerance 1e-16 ...
-
 Using solution 1.	Solution after simulation 68.
 Using solid solution assemblage 1.	With [14C]
 Using reaction 1.	
@@ -17767,12 +17594,6 @@ Beginning of batch-reaction calculations.
 
 Reaction step 1.
 
-WARNING: Maximum iterations exceeded, 100
-
-WARNING: Numerical method failed with this set of convergence parameters.
-
-WARNING: Trying reduced tolerance 1e-16 ...
-
 Using solution 1.	Solution after simulation 70.
 Using solid solution assemblage 1.	With [14C]
 Using reaction 1.	
@@ -18049,12 +17870,6 @@ Beginning of batch-reaction calculations.
 
 Reaction step 1.
 
-WARNING: Maximum iterations exceeded, 100
-
-WARNING: Numerical method failed with this set of convergence parameters.
-
-WARNING: Trying reduced tolerance 1e-16 ...
-
 Using solution 1.	Solution after simulation 71.
 Using solid solution assemblage 1.	With [14C]
 Using reaction 1.	
@@ -18331,12 +18146,6 @@ Beginning of batch-reaction calculations.
 
 Reaction step 1.
 
-WARNING: Maximum iterations exceeded, 100
-
-WARNING: Numerical method failed with this set of convergence parameters.
-
-WARNING: Trying reduced tolerance 1e-16 ...
-
 Using solution 1.	Solution after simulation 72.
 Using solid solution assemblage 1.	With [14C]
 Using reaction 1.	
@@ -18613,12 +18422,6 @@ Beginning of batch-reaction calculations.
 
 Reaction step 1.
 
-WARNING: Maximum iterations exceeded, 100
-
-WARNING: Numerical method failed with this set of convergence parameters.
-
-WARNING: Trying reduced tolerance 1e-16 ...
-
 Using solution 1.	Solution after simulation 73.
 Using solid solution assemblage 1.	With [14C]
 Using reaction 1.	
@@ -18895,12 +18698,6 @@ Beginning of batch-reaction calculations.
 
 Reaction step 1.
 
-WARNING: Maximum iterations exceeded, 100
-
-WARNING: Numerical method failed with this set of convergence parameters.
-
-WARNING: Trying reduced tolerance 1e-16 ...
-
 Using solution 1.	Solution after simulation 74.
 Using solid solution assemblage 1.	With [14C]
 Using reaction 1.	
@@ -19729,12 +19526,6 @@ Beginning of batch-reaction calculations.
 
 Reaction step 1.
 
-WARNING: Maximum iterations exceeded, 100
-
-WARNING: Numerical method failed with this set of convergence parameters.
-
-WARNING: Trying reduced tolerance 1e-16 ...
-
 Using solution 1.	Solution after simulation 77.
 Using solid solution assemblage 1.	With [14C]
 Using reaction 1.	
@@ -20287,12 +20078,6 @@ Beginning of batch-reaction calculations.
 
 Reaction step 1.
 
-WARNING: Maximum iterations exceeded, 100
-
-WARNING: Numerical method failed with this set of convergence parameters.
-
-WARNING: Trying reduced tolerance 1e-16 ...
-
 Using solution 1.	Solution after simulation 79.
 Using solid solution assemblage 1.	With [14C]
 Using reaction 1.	
@@ -20845,12 +20630,6 @@ Beginning of batch-reaction calculations.
 
 Reaction step 1.
 
-WARNING: Maximum iterations exceeded, 100
-
-WARNING: Numerical method failed with this set of convergence parameters.
-
-WARNING: Trying reduced tolerance 1e-16 ...
-
 Using solution 1.	Solution after simulation 81.
 Using solid solution assemblage 1.	With [14C]
 Using reaction 1.	
@@ -21127,12 +20906,6 @@ Beginning of batch-reaction calculations.
 
 Reaction step 1.
 
-WARNING: Maximum iterations exceeded, 100
-
-WARNING: Numerical method failed with this set of convergence parameters.
-
-WARNING: Trying reduced tolerance 1e-16 ...
-
 Using solution 1.	Solution after simulation 82.
 Using solid solution assemblage 1.	With [14C]
 Using reaction 1.	
@@ -22237,12 +22010,6 @@ Beginning of batch-reaction calculations.
 
 Reaction step 1.
 
-WARNING: Maximum iterations exceeded, 100
-
-WARNING: Numerical method failed with this set of convergence parameters.
-
-WARNING: Trying reduced tolerance 1e-16 ...
-
 Using solution 1.	Solution after simulation 86.
 Using solid solution assemblage 1.	With [14C]
 Using reaction 1.	
@@ -23623,12 +23390,6 @@ Beginning of batch-reaction calculations.
 
 Reaction step 1.
 
-WARNING: Maximum iterations exceeded, 100
-
-WARNING: Numerical method failed with this set of convergence parameters.
-
-WARNING: Trying reduced tolerance 1e-16 ...
-
 Using solution 1.	Solution after simulation 91.
 Using solid solution assemblage 1.	With [14C]
 Using reaction 1.	
@@ -24733,12 +24494,6 @@ Beginning of batch-reaction calculations.
 
 Reaction step 1.
 
-WARNING: Maximum iterations exceeded, 100
-
-WARNING: Numerical method failed with this set of convergence parameters.
-
-WARNING: Trying reduced tolerance 1e-16 ...
-
 Using solution 1.	Solution after simulation 95.
 Using solid solution assemblage 1.	With [14C]
 Using reaction 1.	
@@ -25015,12 +24770,6 @@ Beginning of batch-reaction calculations.
 
 Reaction step 1.
 
-WARNING: Maximum iterations exceeded, 100
-
-WARNING: Numerical method failed with this set of convergence parameters.
-
-WARNING: Trying reduced tolerance 1e-16 ...
-
 Using solution 1.	Solution after simulation 96.
 Using solid solution assemblage 1.	With [14C]
 Using reaction 1.	
@@ -25573,18 +25322,6 @@ Beginning of batch-reaction calculations.
 
 Reaction step 1.
 
-WARNING: Maximum iterations exceeded, 100
-
-WARNING: Numerical method failed with this set of convergence parameters.
-
-WARNING: Trying reduced tolerance 1e-16 ...
-
-WARNING: Maximum iterations exceeded, 200
-
-WARNING: Numerical method failed with this set of convergence parameters.
-
-WARNING: Trying increased tolerance 1e-14 ...
-
 Using solution 1.	Solution after simulation 98.
 Using solid solution assemblage 1.	With [14C]
 Using reaction 1.	
@@ -25861,12 +25598,6 @@ Beginning of batch-reaction calculations.
 
 Reaction step 1.
 
-WARNING: Maximum iterations exceeded, 100
-
-WARNING: Numerical method failed with this set of convergence parameters.
-
-WARNING: Trying reduced tolerance 1e-16 ...
-
 Using solution 1.	Solution after simulation 99.
 Using solid solution assemblage 1.	With [14C]
 Using reaction 1.	
@@ -26419,12 +26150,6 @@ Beginning of batch-reaction calculations.
 
 Reaction step 1.
 
-WARNING: Maximum iterations exceeded, 100
-
-WARNING: Numerical method failed with this set of convergence parameters.
-
-WARNING: Trying reduced tolerance 1e-16 ...
-
 Using solution 1.	Solution after simulation 101.
 Using solid solution assemblage 1.	With [14C]
 Using reaction 1.	
@@ -26701,12 +26426,6 @@ Beginning of batch-reaction calculations.
 
 Reaction step 1.
 
-WARNING: Maximum iterations exceeded, 100
-
-WARNING: Numerical method failed with this set of convergence parameters.
-
-WARNING: Trying reduced tolerance 1e-16 ...
-
 Using solution 1.	Solution after simulation 102.
 Using solid solution assemblage 1.	With [14C]
 Using reaction 1.	
@@ -26983,12 +26702,6 @@ Beginning of batch-reaction calculations.
 
 Reaction step 1.
 
-WARNING: Maximum iterations exceeded, 100
-
-WARNING: Numerical method failed with this set of convergence parameters.
-
-WARNING: Trying reduced tolerance 1e-16 ...
-
 Using solution 1.	Solution after simulation 103.
 Using solid solution assemblage 1.	With [14C]
 Using reaction 1.	
@@ -27265,12 +26978,6 @@ Beginning of batch-reaction calculations.
 
 Reaction step 1.
 
-WARNING: Maximum iterations exceeded, 100
-
-WARNING: Numerical method failed with this set of convergence parameters.
-
-WARNING: Trying reduced tolerance 1e-16 ...
-
 Using solution 1.	Solution after simulation 104.
 Using solid solution assemblage 1.	With [14C]
 Using reaction 1.	
diff --git a/ex21.out b/ex21.out
index d0770472..26fac9cb 100644
--- a/ex21.out
+++ b/ex21.out
@@ -558,6 +558,7 @@ Reading input data for simulation 3.
 
 	PRINT
 	 selected_output false
+	 status       false
 
 	Reading data from radial ...
 	PRINT 
@@ -933,8 +934,7 @@ WARNING: No porosities were read; used the value 1.59e-01 from -multi_D.
 	 60 put(a, 2)	
 	 70 plot_xy days, equi("A_Hto"), y_axis = 2, color = Red, symbol = None	        
 	END	
-WARNING: 
+
 Calculating transport: 1 (mobile) cells, 1120 shifts, 1 mixruns...
 
-
 	END
diff --git a/ex22.out b/ex22.out
index c0201883..09fbe689 100644
--- a/ex22.out
+++ b/ex22.out
@@ -23,6 +23,8 @@ Reading input data for simulation 1.
 
 	TITLE Example 22.--Compare experimental CO2 solubilities at high CO2 pressure with
 	      Peng-Robinson calc`ns with fixed-volume gas_phase, 25, 50, 75, 100, 150 oC.
+	PRINT
+	warnings 0
 	SOLUTION 1
 	GAS_PHASE 1
 	    fixed_volume
@@ -119,8 +121,6 @@ Beginning of batch-reaction calculations.
 
 Reaction step 1.
 
-WARNING: Element C is contained in gas CO2(g) (which has 0.0 mass),
-but is not in solution or other phases.
 Using solution 1.	
 Using gas phase 1.	
 Using reaction 1.	
@@ -2179,13 +2179,6 @@ O(0)          2.585e-14
 
 Reaction step 23.
 
-WARNING: Numerical method failed, switching to numerical derivatives.
-WARNING: Maximum iterations exceeded, 100
-
-WARNING: Numerical method failed with this set of convergence parameters.
-
-WARNING: Trying smaller step size, pe step size 10, 5 ... 
-
 Using solution 1.	
 Using gas phase 1.	
 Using reaction 1.	
@@ -2280,13 +2273,6 @@ O(0)          4.595e-12
 
 Reaction step 24.
 
-WARNING: Numerical method failed, switching to numerical derivatives.
-WARNING: Maximum iterations exceeded, 100
-
-WARNING: Numerical method failed with this set of convergence parameters.
-
-WARNING: Trying smaller step size, pe step size 10, 5 ... 
-
 Using solution 1.	
 Using gas phase 1.	
 Using reaction 1.	
@@ -2381,13 +2367,6 @@ O(0)          7.163e-10
 
 Reaction step 25.
 
-WARNING: Numerical method failed, switching to numerical derivatives.
-WARNING: Maximum iterations exceeded, 100
-
-WARNING: Numerical method failed with this set of convergence parameters.
-
-WARNING: Trying smaller step size, pe step size 10, 5 ... 
-
 Using solution 1.	
 Using gas phase 1.	
 Using reaction 1.	
@@ -2482,13 +2461,6 @@ O(0)          7.164e-10
 
 Reaction step 26.
 
-WARNING: Numerical method failed, switching to numerical derivatives.
-WARNING: Maximum iterations exceeded, 100
-
-WARNING: Numerical method failed with this set of convergence parameters.
-
-WARNING: Trying smaller step size, pe step size 10, 5 ... 
-
 Using solution 1.	
 Using gas phase 1.	
 Using reaction 1.	
@@ -2583,13 +2555,6 @@ O(0)          7.165e-10
 
 Reaction step 27.
 
-WARNING: Numerical method failed, switching to numerical derivatives.
-WARNING: Maximum iterations exceeded, 100
-
-WARNING: Numerical method failed with this set of convergence parameters.
-
-WARNING: Trying smaller step size, pe step size 10, 5 ... 
-
 Using solution 1.	
 Using gas phase 1.	
 Using reaction 1.	
@@ -2684,13 +2649,6 @@ O(0)          7.166e-10
 
 Reaction step 28.
 
-WARNING: Numerical method failed, switching to numerical derivatives.
-WARNING: Maximum iterations exceeded, 100
-
-WARNING: Numerical method failed with this set of convergence parameters.
-
-WARNING: Trying smaller step size, pe step size 10, 5 ... 
-
 Using solution 1.	
 Using gas phase 1.	
 Using reaction 1.	
@@ -2785,13 +2743,6 @@ O(0)          7.167e-10
 
 Reaction step 29.
 
-WARNING: Numerical method failed, switching to numerical derivatives.
-WARNING: Maximum iterations exceeded, 100
-
-WARNING: Numerical method failed with this set of convergence parameters.
-
-WARNING: Trying smaller step size, pe step size 10, 5 ... 
-
 Using solution 1.	
 Using gas phase 1.	
 Using reaction 1.	
@@ -2886,13 +2837,6 @@ O(0)          7.167e-10
 
 Reaction step 30.
 
-WARNING: Numerical method failed, switching to numerical derivatives.
-WARNING: Maximum iterations exceeded, 100
-
-WARNING: Numerical method failed with this set of convergence parameters.
-
-WARNING: Trying smaller step size, pe step size 10, 5 ... 
-
 Using solution 1.	
 Using gas phase 1.	
 Using reaction 1.	
@@ -2987,13 +2931,6 @@ O(0)          7.167e-10
 
 Reaction step 31.
 
-WARNING: Numerical method failed, switching to numerical derivatives.
-WARNING: Maximum iterations exceeded, 100
-
-WARNING: Numerical method failed with this set of convergence parameters.
-
-WARNING: Trying smaller step size, pe step size 10, 5 ... 
-
 Using solution 1.	
 Using gas phase 1.	
 Using reaction 1.	
@@ -3088,13 +3025,6 @@ O(0)          7.167e-10
 
 Reaction step 32.
 
-WARNING: Numerical method failed, switching to numerical derivatives.
-WARNING: Maximum iterations exceeded, 100
-
-WARNING: Numerical method failed with this set of convergence parameters.
-
-WARNING: Trying smaller step size, pe step size 10, 5 ... 
-
 Using solution 1.	
 Using gas phase 1.	
 Using reaction 1.	
@@ -3209,8 +3139,6 @@ Beginning of batch-reaction calculations.
 
 Reaction step 1.
 
-WARNING: Element C is contained in gas CO2(g) (which has 0.0 mass),
-but is not in solution or other phases.
 Using solution 1.	
 Using gas phase 1.	
 Using temperature 2.	
@@ -5291,13 +5219,6 @@ O(0)          1.765e-14
 
 Reaction step 23.
 
-WARNING: Numerical method failed, switching to numerical derivatives.
-WARNING: Maximum iterations exceeded, 100
-
-WARNING: Numerical method failed with this set of convergence parameters.
-
-WARNING: Trying smaller step size, pe step size 10, 5 ... 
-
 Using solution 1.	
 Using gas phase 1.	
 Using temperature 2.	
@@ -5393,13 +5314,6 @@ O(0)          1.069e-08
 
 Reaction step 24.
 
-WARNING: Numerical method failed, switching to numerical derivatives.
-WARNING: Maximum iterations exceeded, 100
-
-WARNING: Numerical method failed with this set of convergence parameters.
-
-WARNING: Trying smaller step size, pe step size 10, 5 ... 
-
 Using solution 1.	
 Using gas phase 1.	
 Using temperature 2.	
@@ -5495,13 +5409,6 @@ O(0)          1.069e-08
 
 Reaction step 25.
 
-WARNING: Numerical method failed, switching to numerical derivatives.
-WARNING: Maximum iterations exceeded, 100
-
-WARNING: Numerical method failed with this set of convergence parameters.
-
-WARNING: Trying smaller step size, pe step size 10, 5 ... 
-
 Using solution 1.	
 Using gas phase 1.	
 Using temperature 2.	
@@ -5597,13 +5504,6 @@ O(0)          1.069e-08
 
 Reaction step 26.
 
-WARNING: Numerical method failed, switching to numerical derivatives.
-WARNING: Maximum iterations exceeded, 100
-
-WARNING: Numerical method failed with this set of convergence parameters.
-
-WARNING: Trying smaller step size, pe step size 10, 5 ... 
-
 Using solution 1.	
 Using gas phase 1.	
 Using temperature 2.	
@@ -5699,13 +5599,6 @@ O(0)          1.069e-08
 
 Reaction step 27.
 
-WARNING: Numerical method failed, switching to numerical derivatives.
-WARNING: Maximum iterations exceeded, 100
-
-WARNING: Numerical method failed with this set of convergence parameters.
-
-WARNING: Trying smaller step size, pe step size 10, 5 ... 
-
 Using solution 1.	
 Using gas phase 1.	
 Using temperature 2.	
@@ -5801,13 +5694,6 @@ O(0)          1.069e-08
 
 Reaction step 28.
 
-WARNING: Numerical method failed, switching to numerical derivatives.
-WARNING: Maximum iterations exceeded, 100
-
-WARNING: Numerical method failed with this set of convergence parameters.
-
-WARNING: Trying smaller step size, pe step size 10, 5 ... 
-
 Using solution 1.	
 Using gas phase 1.	
 Using temperature 2.	
@@ -5903,13 +5789,6 @@ O(0)          1.070e-08
 
 Reaction step 29.
 
-WARNING: Numerical method failed, switching to numerical derivatives.
-WARNING: Maximum iterations exceeded, 100
-
-WARNING: Numerical method failed with this set of convergence parameters.
-
-WARNING: Trying smaller step size, pe step size 10, 5 ... 
-
 Using solution 1.	
 Using gas phase 1.	
 Using temperature 2.	
@@ -6005,13 +5884,6 @@ O(0)          1.070e-08
 
 Reaction step 30.
 
-WARNING: Numerical method failed, switching to numerical derivatives.
-WARNING: Maximum iterations exceeded, 100
-
-WARNING: Numerical method failed with this set of convergence parameters.
-
-WARNING: Trying smaller step size, pe step size 10, 5 ... 
-
 Using solution 1.	
 Using gas phase 1.	
 Using temperature 2.	
@@ -6129,8 +6001,6 @@ Beginning of batch-reaction calculations.
 
 Reaction step 1.
 
-WARNING: Element C is contained in gas CO2(g) (which has 0.0 mass),
-but is not in solution or other phases.
 Using solution 1.	
 Using gas phase 1.	
 Using temperature 3.	
@@ -8116,13 +7986,6 @@ O(0)          0.000e+00
 
 Reaction step 22.
 
-WARNING: Numerical method failed, switching to numerical derivatives.
-WARNING: Maximum iterations exceeded, 100
-
-WARNING: Numerical method failed with this set of convergence parameters.
-
-WARNING: Trying smaller step size, pe step size 10, 5 ... 
-
 Using solution 1.	
 Using gas phase 1.	
 Using temperature 3.	
@@ -8218,13 +8081,6 @@ O(0)          8.268e-11
 
 Reaction step 23.
 
-WARNING: Numerical method failed, switching to numerical derivatives.
-WARNING: Maximum iterations exceeded, 100
-
-WARNING: Numerical method failed with this set of convergence parameters.
-
-WARNING: Trying smaller step size, pe step size 10, 5 ... 
-
 Using solution 1.	
 Using gas phase 1.	
 Using temperature 3.	
@@ -8320,13 +8176,6 @@ O(0)          8.270e-11
 
 Reaction step 24.
 
-WARNING: Numerical method failed, switching to numerical derivatives.
-WARNING: Maximum iterations exceeded, 100
-
-WARNING: Numerical method failed with this set of convergence parameters.
-
-WARNING: Trying smaller step size, pe step size 10, 5 ... 
-
 Using solution 1.	
 Using gas phase 1.	
 Using temperature 3.	
@@ -8422,13 +8271,6 @@ O(0)          8.270e-11
 
 Reaction step 25.
 
-WARNING: Numerical method failed, switching to numerical derivatives.
-WARNING: Maximum iterations exceeded, 100
-
-WARNING: Numerical method failed with this set of convergence parameters.
-
-WARNING: Trying smaller step size, pe step size 10, 5 ... 
-
 Using solution 1.	
 Using gas phase 1.	
 Using temperature 3.	
@@ -8524,13 +8366,6 @@ O(0)          8.272e-11
 
 Reaction step 26.
 
-WARNING: Numerical method failed, switching to numerical derivatives.
-WARNING: Maximum iterations exceeded, 100
-
-WARNING: Numerical method failed with this set of convergence parameters.
-
-WARNING: Trying smaller step size, pe step size 10, 5 ... 
-
 Using solution 1.	
 Using gas phase 1.	
 Using temperature 3.	
@@ -8626,13 +8461,6 @@ O(0)          8.272e-11
 
 Reaction step 27.
 
-WARNING: Numerical method failed, switching to numerical derivatives.
-WARNING: Maximum iterations exceeded, 100
-
-WARNING: Numerical method failed with this set of convergence parameters.
-
-WARNING: Trying smaller step size, pe step size 10, 5 ... 
-
 Using solution 1.	
 Using gas phase 1.	
 Using temperature 3.	
@@ -8728,13 +8556,6 @@ O(0)          8.273e-11
 
 Reaction step 28.
 
-WARNING: Numerical method failed, switching to numerical derivatives.
-WARNING: Maximum iterations exceeded, 100
-
-WARNING: Numerical method failed with this set of convergence parameters.
-
-WARNING: Trying smaller step size, pe step size 10, 5 ... 
-
 Using solution 1.	
 Using gas phase 1.	
 Using temperature 3.	
@@ -8852,8 +8673,6 @@ Beginning of batch-reaction calculations.
 
 Reaction step 1.
 
-WARNING: Element C is contained in gas CO2(g) (which has 0.0 mass),
-but is not in solution or other phases.
 Using solution 1.	
 Using gas phase 1.	
 Using temperature 4.	
@@ -10839,13 +10658,6 @@ O(0)          0.000e+00
 
 Reaction step 22.
 
-WARNING: Numerical method failed, switching to numerical derivatives.
-WARNING: Maximum iterations exceeded, 100
-
-WARNING: Numerical method failed with this set of convergence parameters.
-
-WARNING: Trying smaller step size, pe step size 10, 5 ... 
-
 Using solution 1.	
 Using gas phase 1.	
 Using temperature 4.	
@@ -10941,13 +10753,6 @@ O(0)          0.000e+00
 
 Reaction step 23.
 
-WARNING: Numerical method failed, switching to numerical derivatives.
-WARNING: Maximum iterations exceeded, 100
-
-WARNING: Numerical method failed with this set of convergence parameters.
-
-WARNING: Trying smaller step size, pe step size 10, 5 ... 
-
 Using solution 1.	
 Using gas phase 1.	
 Using temperature 4.	
@@ -11043,13 +10848,6 @@ O(0)          0.000e+00
 
 Reaction step 24.
 
-WARNING: Numerical method failed, switching to numerical derivatives.
-WARNING: Maximum iterations exceeded, 100
-
-WARNING: Numerical method failed with this set of convergence parameters.
-
-WARNING: Trying smaller step size, pe step size 10, 5 ... 
-
 Using solution 1.	
 Using gas phase 1.	
 Using temperature 4.	
@@ -11145,13 +10943,6 @@ O(0)          3.158e-09
 
 Reaction step 25.
 
-WARNING: Numerical method failed, switching to numerical derivatives.
-WARNING: Maximum iterations exceeded, 100
-
-WARNING: Numerical method failed with this set of convergence parameters.
-
-WARNING: Trying smaller step size, pe step size 10, 5 ... 
-
 Using solution 1.	
 Using gas phase 1.	
 Using temperature 4.	
@@ -11247,13 +11038,6 @@ O(0)          3.159e-09
 
 Reaction step 26.
 
-WARNING: Numerical method failed, switching to numerical derivatives.
-WARNING: Maximum iterations exceeded, 100
-
-WARNING: Numerical method failed with this set of convergence parameters.
-
-WARNING: Trying smaller step size, pe step size 10, 5 ... 
-
 Using solution 1.	
 Using gas phase 1.	
 Using temperature 4.	
@@ -11349,13 +11133,6 @@ O(0)          3.160e-09
 
 Reaction step 27.
 
-WARNING: Numerical method failed, switching to numerical derivatives.
-WARNING: Maximum iterations exceeded, 100
-
-WARNING: Numerical method failed with this set of convergence parameters.
-
-WARNING: Trying smaller step size, pe step size 10, 5 ... 
-
 Using solution 1.	
 Using gas phase 1.	
 Using temperature 4.	
@@ -11451,13 +11228,6 @@ O(0)          3.160e-09
 
 Reaction step 28.
 
-WARNING: Numerical method failed, switching to numerical derivatives.
-WARNING: Maximum iterations exceeded, 100
-
-WARNING: Numerical method failed with this set of convergence parameters.
-
-WARNING: Trying smaller step size, pe step size 10, 5 ... 
-
 Using solution 1.	
 Using gas phase 1.	
 Using temperature 4.	
@@ -11553,13 +11323,6 @@ O(0)          3.160e-09
 
 Reaction step 29.
 
-WARNING: Numerical method failed, switching to numerical derivatives.
-WARNING: Maximum iterations exceeded, 100
-
-WARNING: Numerical method failed with this set of convergence parameters.
-
-WARNING: Trying smaller step size, pe step size 10, 5 ... 
-
 Using solution 1.	
 Using gas phase 1.	
 Using temperature 4.	
@@ -11679,8 +11442,6 @@ Beginning of batch-reaction calculations.
 
 Reaction step 1.
 
-WARNING: Element C is contained in gas CO2(g) (which has 0.0 mass),
-but is not in solution or other phases.
 Using solution 1.	
 Using gas phase 1.	
 Using temperature 5.	
@@ -13476,13 +13237,6 @@ O(0)          2.096e-14
 
 Reaction step 20.
 
-WARNING: Numerical method failed, switching to numerical derivatives.
-WARNING: Maximum iterations exceeded, 100
-
-WARNING: Numerical method failed with this set of convergence parameters.
-
-WARNING: Trying smaller step size, pe step size 10, 5 ... 
-
 Using solution 1.	
 Using gas phase 1.	
 Using temperature 5.	
@@ -13578,13 +13332,6 @@ O(0)          2.691e-12
 
 Reaction step 21.
 
-WARNING: Numerical method failed, switching to numerical derivatives.
-WARNING: Maximum iterations exceeded, 100
-
-WARNING: Numerical method failed with this set of convergence parameters.
-
-WARNING: Trying smaller step size, pe step size 10, 5 ... 
-
 Using solution 1.	
 Using gas phase 1.	
 Using temperature 5.	
@@ -13680,13 +13427,6 @@ O(0)          5.019e-11
 
 Reaction step 22.
 
-WARNING: Numerical method failed, switching to numerical derivatives.
-WARNING: Maximum iterations exceeded, 100
-
-WARNING: Numerical method failed with this set of convergence parameters.
-
-WARNING: Trying smaller step size, pe step size 10, 5 ... 
-
 Using solution 1.	
 Using gas phase 1.	
 Using temperature 5.	
@@ -13782,13 +13522,6 @@ O(0)          5.021e-11
 
 Reaction step 23.
 
-WARNING: Numerical method failed, switching to numerical derivatives.
-WARNING: Maximum iterations exceeded, 100
-
-WARNING: Numerical method failed with this set of convergence parameters.
-
-WARNING: Trying smaller step size, pe step size 10, 5 ... 
-
 Using solution 1.	
 Using gas phase 1.	
 Using temperature 5.	
@@ -13884,13 +13617,6 @@ O(0)          5.024e-11
 
 Reaction step 24.
 
-WARNING: Numerical method failed, switching to numerical derivatives.
-WARNING: Maximum iterations exceeded, 100
-
-WARNING: Numerical method failed with this set of convergence parameters.
-
-WARNING: Trying smaller step size, pe step size 10, 5 ... 
-
 Using solution 1.	
 Using gas phase 1.	
 Using temperature 5.	
@@ -13986,13 +13712,6 @@ O(0)          5.026e-11
 
 Reaction step 25.
 
-WARNING: Numerical method failed, switching to numerical derivatives.
-WARNING: Maximum iterations exceeded, 100
-
-WARNING: Numerical method failed with this set of convergence parameters.
-
-WARNING: Trying smaller step size, pe step size 10, 5 ... 
-
 Using solution 1.	
 Using gas phase 1.	
 Using temperature 5.	
@@ -14088,13 +13807,6 @@ O(0)          5.028e-11
 
 Reaction step 26.
 
-WARNING: Numerical method failed, switching to numerical derivatives.
-WARNING: Maximum iterations exceeded, 100
-
-WARNING: Numerical method failed with this set of convergence parameters.
-
-WARNING: Trying smaller step size, pe step size 10, 5 ... 
-
 Using solution 1.	
 Using gas phase 1.	
 Using temperature 5.	
@@ -14190,13 +13902,6 @@ O(0)          5.027e-11
 
 Reaction step 27.
 
-WARNING: Numerical method failed, switching to numerical derivatives.
-WARNING: Maximum iterations exceeded, 100
-
-WARNING: Numerical method failed with this set of convergence parameters.
-
-WARNING: Trying smaller step size, pe step size 10, 5 ... 
-
 Using solution 1.	
 Using gas phase 1.	
 Using temperature 5.	
diff --git a/ex7.out b/ex7.out
index 344fbc59..c2e715a7 100644
--- a/ex7.out
+++ b/ex7.out
@@ -1715,10 +1715,10 @@ CO2(g)                   -1.50   3.162e-02   2.997e-02   2.997e-02   0.000e+00
 H2O(g)                   -1.50   3.141e-02   2.977e-02   2.977e-02   0.000e+00
 N2(g)                   -99.99   0.000e+00   0.000e+00   0.000e+00   0.000e+00
 
-WARNING: While initializing gas phase composition by equilibrating:
-         Found definitions of gas` critical temperature and pressure.
-         Going to use Peng-Robinson in subsequent calculations.
 
+While initializing gas phase composition by equilibrating:
+     Found definitions of gas critical temperature and pressure.
+     Going to use Peng-Robinson in subsequent calculations.
 -----------------------------------------
 Beginning of batch-reaction calculations.
 -----------------------------------------
diff --git a/ex9.out b/ex9.out
index bbae3a73..349e2e55 100644
--- a/ex9.out
+++ b/ex9.out
@@ -122,6 +122,8 @@ End of simulation.
 Reading input data for simulation 2.
 ------------------------------------
 
+	PRINT
+	warnings 0
 	SOLUTION 1
 	        pH  7.0
 	        pe 10.0  O2(g) -0.67
@@ -236,8 +238,6 @@ Beginning of batch-reaction calculations.
 
 Reaction step 1.
 
-WARNING: Negative moles in solution 1 for Fe_tri, -6.102356e-06. Recovering...
-WARNING: Negative moles in solution 1 for Fe_tri, -1.391921e-06. Recovering...
 Using solution 1.	
 Using pure phase assemblage 1.	
 Using kinetics 1.	

From 1680cde7ab23a71e3b514013815ccf08498a0dc8 Mon Sep 17 00:00:00 2001
From: Darth Vader <darth@empire.com>
Date: Tue, 7 Jan 2025 22:28:23 +0000
Subject: [PATCH 280/384] Squashed 'phreeqc3-examples/' changes from
 1777f2bc..31517c71

31517c71 Updated output for 3.8.6 release

git-subtree-dir: phreeqc3-examples
git-subtree-split: 31517c71c70af07af992b2dceb8ebc1b8ff74e3d
---
 ex11.out   |   5 +-
 ex12.out   |   6 +-
 ex12a.out  |  17 ++-
 ex13a.out  |  12 +--
 ex13ac.out |  24 ++---
 ex13b.out  |  12 +--
 ex13c.out  |  12 +--
 ex15.out   |  24 ++---
 ex15a.out  |  24 ++---
 ex15b.out  |  24 +++--
 ex20b.out  | 295 +---------------------------------------------------
 ex21.out   |   4 +-
 ex22.out   | 299 +----------------------------------------------------
 ex7.out    |   6 +-
 ex9.out    |   4 +-
 15 files changed, 70 insertions(+), 698 deletions(-)

diff --git a/ex11.out b/ex11.out
index cdb77f30..dff27f2c 100644
--- a/ex11.out
+++ b/ex11.out
@@ -209,9 +209,6 @@ Reading input data for simulation 3.
 	        print_frequency 20
 	PRINT
 	 reset false
-WARNING: Cell-lengths were read for 1 cells. Last value is used till cell 40.
-WARNING: Dispersivities were read for 1 cells. Last value is used till cell 40.
-WARNING: 
+
 Calculating transport: 40 (mobile) cells, 100 shifts, 4 mixruns...
 
-
diff --git a/ex12.out b/ex12.out
index 9058b864..36435bf9 100644
--- a/ex12.out
+++ b/ex12.out
@@ -52,13 +52,9 @@ Reading input data for simulation 1.
 	    KX    0.048
 	PRINT
 	   reset   false
-WARNING: Cell-lengths were read for 1 cells. Last value is used till cell 60.
-WARNING: Dispersivities were read for 1 cells. Last value is used till cell 60.
-WARNING: 
+
 Calculating transport: 60 (mobile) cells, 60 shifts, 0 mixruns...
 
 
-WARNING: 
 Calculating transport: 60 (mobile) cells, 1 shifts, 122 mixruns...
 
-
diff --git a/ex12a.out b/ex12a.out
index b66ac9d5..3e639b14 100644
--- a/ex12a.out
+++ b/ex12a.out
@@ -72,14 +72,12 @@ Reading input data for simulation 1.
 	   shifts  1
 	   flow_direction diffusion
 	   boundary_conditions  constant  closed
-	   lengths           1.0
+	   lengths           20*1.0
 	   thermal_diffusion 3.0        # Heat is retarded equal to Na
-	   dispersivities    0.0        # No dispersion
+	   dispersivities    20*0.0        # No dispersion
 	   diffusion_coefficient 0.3e-9 # m^2/s
 	   time_step         1.0e+10    # 317 years, 19 substeps will be used
 	SELECTED_OUTPUT
-WARNING: Cell-lengths were read for 1 cells. Last value is used till cell 20.
-WARNING: Dispersivities were read for 1 cells. Last value is used till cell 20.
 	   file           ex12a.sel
 	   high_precision true
 	   reset          false
@@ -115,9 +113,8 @@ WARNING: Dispersivities were read for 1 cells. Last value is used till cell 20.
 	  2060 erfc = b * (a1 + b * (a2 + b * (a3 + b * (a4 + b * a5)))) * EXP(-(z * z))
 	  2080 RETURN
 	END
-WARNING: 
-Calculating transport: 20 (mobile) cells, 1 shifts, 14 mixruns...
 
+Calculating transport: 20 (mobile) cells, 1 shifts, 14 mixruns...
 
 	SELECTED_OUTPUT
 	   active        false     # See also PRINT; selected_output false
@@ -133,16 +130,14 @@ Calculating transport: 20 (mobile) cells, 1 shifts, 14 mixruns...
 	END
 	TRANSPORT  # no need to redefine parameters that don't change from 20 cell model
 	   cells        60
-	   lengths      0.33333333333333333
+	   lengths      60*0.33333333333333333
+	   disp         60*0.0
 	   punch_cells  1-60
 	SELECTED_OUTPUT
-WARNING: Cell-lengths were read for 1 cells. Last value is used till cell 60.
-WARNING: No dispersivities were read; disp = 0 assumed.
 	   active        true      # See also PRINT; selected_output false
 	END
-WARNING: 
-Calculating transport: 60 (mobile) cells, 1 shifts, 122 mixruns...
 
+Calculating transport: 60 (mobile) cells, 1 shifts, 122 mixruns...
 
 	SOLUTION                    # Initial solution calculation for pure water
 	PRINT
diff --git a/ex13a.out b/ex13a.out
index 466f1b4d..2bfcc91d 100644
--- a/ex13a.out
+++ b/ex13a.out
@@ -298,15 +298,12 @@ Reading input data for simulation 3.
 	   time_step       3600
 	   boundary_conditions   flux  flux
 	   diffusion_coefficient 0.0
-	   lengths         0.1
-	   dispersivities  0.015
+	   lengths         20*0.1
+	   dispersivities  20*0.015
 	   stagnant   1  6.8e-6  0.3        0.1
 	END
-WARNING: Cell-lengths were read for 1 cells. Last value is used till cell 20.
-WARNING: Dispersivities were read for 1 cells. Last value is used till cell 20.
-WARNING: 
-Calculating transport: 20 (mobile) cells, 5 shifts, 1 mixruns...
 
+Calculating transport: 20 (mobile) cells, 5 shifts, 1 mixruns...
 
 	SOLUTION 0  # Original solution with KNO3 reenters
 	   units   mmol/l
@@ -339,7 +336,6 @@ Calculating transport: 20 (mobile) cells, 5 shifts, 1 mixruns...
 	  20 GRAPH_Y TOT("Na")*1000 TOT("Cl")*1000
 	  -end
 	END
-WARNING: 
+
 Calculating transport: 20 (mobile) cells, 10 shifts, 1 mixruns...
 
-
diff --git a/ex13ac.out b/ex13ac.out
index 270f50d0..80af4cc0 100644
--- a/ex13ac.out
+++ b/ex13ac.out
@@ -298,15 +298,12 @@ Reading input data for simulation 3.
 	        time_step       3600
 	        boundary_conditions   flux  flux
 	        diffusion_coefficient 0.0
-	        lengths         0.1
-	        dispersivities  0.015
+	        lengths         20*0.1
+	        dispersivities  20*0.015
 	        stagnant   1  6.8e-6  0.3        0.1
 	END
-WARNING: Cell-lengths were read for 1 cells. Last value is used till cell 20.
-WARNING: Dispersivities were read for 1 cells. Last value is used till cell 20.
-WARNING: 
-Calculating transport: 20 (mobile) cells, 5 shifts, 1 mixruns...
 
+Calculating transport: 20 (mobile) cells, 5 shifts, 1 mixruns...
 
 	SOLUTION 0  # Original solution with KNO3 reenters
 	        units   mmol/l
@@ -340,9 +337,8 @@ Calculating transport: 20 (mobile) cells, 5 shifts, 1 mixruns...
 	  30 plot_xy dist, TOT("Cl")*1000, color = Green, symbol = Diamond, symbol_size = 7
 	  -end
 	END
-WARNING: 
-Calculating transport: 20 (mobile) cells, 10 shifts, 1 mixruns...
 
+Calculating transport: 20 (mobile) cells, 10 shifts, 1 mixruns...
 
 	PRINT
 	 user_graph false
@@ -819,15 +815,12 @@ Calculating transport: 20 (mobile) cells, 10 shifts, 1 mixruns...
 	        time_step       3600
 	        boundary_conditions   flux  flux
 	        diffusion_coefficient 0.0
-	        lengths         0.1
-	        dispersivities  0.015
+	        lengths         20*0.1
+	        dispersivities  20*0.015
 	      stagnant        5
 	END
-WARNING: Cell-lengths were read for 1 cells. Last value is used till cell 20.
-WARNING: Dispersivities were read for 1 cells. Last value is used till cell 20.
-WARNING: 
-Calculating transport: 20 (mobile) cells, 5 shifts, 1 mixruns...
 
+Calculating transport: 20 (mobile) cells, 5 shifts, 1 mixruns...
 
 	SOLUTION 0  # Original solution reenters
 	        units   mmol/l
@@ -858,7 +851,6 @@ Calculating transport: 20 (mobile) cells, 5 shifts, 1 mixruns...
 	  30 plot_xy dist, TOT("Cl")*1000, color = Green, symbol = Plus
 	  -end
 	END
-WARNING: 
+
 Calculating transport: 20 (mobile) cells, 10 shifts, 1 mixruns...
 
-
diff --git a/ex13b.out b/ex13b.out
index f344d133..d4289e43 100644
--- a/ex13b.out
+++ b/ex13b.out
@@ -418,15 +418,12 @@ Reading input data for simulation 3.
 	   time_step       3600
 	   boundary_conditions   flux  flux
 	   diffusion_coefficient 0.0
-	   lengths         0.1
-	   dispersivities  0.015
+	   lengths         20*0.1
+	   dispersivities  20*0.015
 	   stagnant        1
 	END
-WARNING: Cell-lengths were read for 1 cells. Last value is used till cell 20.
-WARNING: Dispersivities were read for 1 cells. Last value is used till cell 20.
-WARNING: 
-Calculating transport: 20 (mobile) cells, 5 shifts, 1 mixruns...
 
+Calculating transport: 20 (mobile) cells, 5 shifts, 1 mixruns...
 
 	SOLUTION 0  # Original solution reenters
 	   units   mmol/l
@@ -459,7 +456,6 @@ Calculating transport: 20 (mobile) cells, 5 shifts, 1 mixruns...
 	  20 GRAPH_Y TOT("Na")*1000 TOT("Cl")*1000
 	   -end
 	END
-WARNING: 
+
 Calculating transport: 20 (mobile) cells, 10 shifts, 1 mixruns...
 
-
diff --git a/ex13c.out b/ex13c.out
index 133a732a..915fc706 100644
--- a/ex13c.out
+++ b/ex13c.out
@@ -738,15 +738,12 @@ Reading input data for simulation 3.
 	   time_step       3600
 	   boundary_conditions   flux  flux
 	   diffusion_coefficient 0.0
-	   lengths         0.1
-	   dispersivities  0.015
+	   lengths         20*0.1
+	   dispersivities  20*0.015
 	   stagnant        5
 	END
-WARNING: Cell-lengths were read for 1 cells. Last value is used till cell 20.
-WARNING: Dispersivities were read for 1 cells. Last value is used till cell 20.
-WARNING: 
-Calculating transport: 20 (mobile) cells, 5 shifts, 1 mixruns...
 
+Calculating transport: 20 (mobile) cells, 5 shifts, 1 mixruns...
 
 	SOLUTION 0  # Original solution reenters
 	   units   mmol/l
@@ -779,7 +776,6 @@ Calculating transport: 20 (mobile) cells, 5 shifts, 1 mixruns...
 	  20 GRAPH_Y TOT("Na")*1000 TOT("Cl")*1000
 	    -end
 	END
-WARNING: 
+
 Calculating transport: 20 (mobile) cells, 10 shifts, 1 mixruns...
 
-
diff --git a/ex15.out b/ex15.out
index 9a9a3664..ee723fbf 100644
--- a/ex15.out
+++ b/ex15.out
@@ -141,12 +141,12 @@ Reading input data for simulation 1.
 	        -end          -end
 	TRANSPORT First 20 hours have NTA and cobalt in infilling solution
 	        cells                10
-	        lengths              1
+	        lengths              10*1
 	        shifts               20
 	        time_step            3600
 	        flow_direction       forward
 	        boundary_conditions  flux flux
-	        dispersivities       .05
+	        dispersivities       10*.05
 	        correct_disp         true
 	        diffusion_coefficient 0.0
 	        punch_cells          10
@@ -154,21 +154,17 @@ Reading input data for simulation 1.
 	        print_cells          10
 	        print_frequency      5
 	COPY solution 101 0 # initial column solution becomes influent
-WARNING: Cell-lengths were read for 1 cells. Last value is used till cell 10.
-WARNING: Dispersivities were read for 1 cells. Last value is used till cell 10.
 	END
-WARNING: 
-Calculating transport: 10 (mobile) cells, 20 shifts, 1 mixruns...
 
+Calculating transport: 10 (mobile) cells, 20 shifts, 1 mixruns...
 
 	TRANSPORT Last 55 hours with background infilling solution
 	        shifts               55
 	COPY cell 100 0 # for the 20 cell model...
 	COPY cell 101 1-20
 	END
-WARNING: 
-Calculating transport: 10 (mobile) cells, 55 shifts, 1 mixruns...
 
+Calculating transport: 10 (mobile) cells, 55 shifts, 1 mixruns...
 
 	USER_PUNCH
 	        start
@@ -198,13 +194,13 @@ Calculating transport: 10 (mobile) cells, 55 shifts, 1 mixruns...
 	        -end        
 	TRANSPORT First 20 hours have NTA and cobalt in infilling solution
 	        cells                20
-	        lengths              0.5
+	        lengths              20*0.5
 	        shifts               40
 	        initial_time         0
 	        time_step            1800
 	        flow_direction       forward
 	        boundary_conditions  flux  flux
-	        dispersivities       .05
+	        dispersivities       20*.05
 	        correct_disp         true
 	        diffusion_coefficient 0.0
 	        punch_cells          20
@@ -212,19 +208,15 @@ Calculating transport: 10 (mobile) cells, 55 shifts, 1 mixruns...
 	        print_cells          20
 	        print_frequency      10
 	COPY cell 101 0
-WARNING: Cell-lengths were read for 1 cells. Last value is used till cell 20.
-WARNING: Dispersivities were read for 1 cells. Last value is used till cell 20.
 	END
 WARNING: USER_PUNCH: Headings count does not match number of calls to PUNCH.
 
-WARNING: 
-Calculating transport: 20 (mobile) cells, 40 shifts, 1 mixruns...
 
+Calculating transport: 20 (mobile) cells, 40 shifts, 1 mixruns...
 
 	TRANSPORT Last 55 hours with background infilling solution
 	        shifts               110
 	END
-WARNING: 
+
 Calculating transport: 20 (mobile) cells, 110 shifts, 1 mixruns...
 
-
diff --git a/ex15a.out b/ex15a.out
index 0c18f49f..747e04f0 100644
--- a/ex15a.out
+++ b/ex15a.out
@@ -127,12 +127,12 @@ Reading input data for simulation 1.
 	        -end
 	TRANSPORT First 20 hours have NTA and cobalt in infilling solution
 	        cells                10
-	        lengths              1
+	        lengths              10*1
 	        shifts               20
 	        time_step            3600
 	        flow_direction       forward
 	        boundary_conditions  flux flux
-	        dispersivities       .05
+	        dispersivities       10*.05
 	        correct_disp         true
 	        diffusion_coefficient 0.0
 	        punch_cells          10
@@ -140,21 +140,17 @@ Reading input data for simulation 1.
 	        print_cells          10
 	        print_frequency      5
 	COPY solution 101 0 # initial column solution becomes influent
-WARNING: Cell-lengths were read for 1 cells. Last value is used till cell 10.
-WARNING: Dispersivities were read for 1 cells. Last value is used till cell 10.
 	END
-WARNING: 
-Calculating transport: 10 (mobile) cells, 20 shifts, 1 mixruns...
 
+Calculating transport: 10 (mobile) cells, 20 shifts, 1 mixruns...
 
 	TRANSPORT Last 55 hours with background infilling solution
 	        shifts               55
 	COPY cell 100 0 # for the 20 cell model...
 	COPY cell 101 1-20
 	END
-WARNING: 
-Calculating transport: 10 (mobile) cells, 55 shifts, 1 mixruns...
 
+Calculating transport: 10 (mobile) cells, 55 shifts, 1 mixruns...
 
 	USER_PUNCH
 	        start
@@ -175,13 +171,13 @@ Calculating transport: 10 (mobile) cells, 55 shifts, 1 mixruns...
 	        -end
 	TRANSPORT First 20 hours have NTA and cobalt in infilling solution
 	        cells                20
-	        lengths              0.5
+	        lengths              20*0.5
 	        shifts               40
 	        initial_time         0
 	        time_step            1800
 	        flow_direction       forward
 	        boundary_conditions  flux  flux
-	        dispersivities       .05
+	        dispersivities       20*.05
 	        correct_disp         true
 	        diffusion_coefficient 0.0
 	        punch_cells          20
@@ -189,19 +185,15 @@ Calculating transport: 10 (mobile) cells, 55 shifts, 1 mixruns...
 	        print_cells          20
 	        print_frequency      10
 	COPY cell 101 0
-WARNING: Cell-lengths were read for 1 cells. Last value is used till cell 20.
-WARNING: Dispersivities were read for 1 cells. Last value is used till cell 20.
 	END
 WARNING: USER_PUNCH: Headings count does not match number of calls to PUNCH.
 
-WARNING: 
-Calculating transport: 20 (mobile) cells, 40 shifts, 1 mixruns...
 
+Calculating transport: 20 (mobile) cells, 40 shifts, 1 mixruns...
 
 	TRANSPORT Last 55 hours with background infilling solution
 	        shifts               110
 	END
-WARNING: 
+
 Calculating transport: 20 (mobile) cells, 110 shifts, 1 mixruns...
 
-
diff --git a/ex15b.out b/ex15b.out
index 3b5dcddd..e7fde239 100644
--- a/ex15b.out
+++ b/ex15b.out
@@ -111,12 +111,12 @@ Reading input data for simulation 1.
 	        end
 	TRANSPORT First 20 hours have NTA and cobalt in infilling solution
 	        cells                10
-	        lengths              1
+	        lengths              10*1
 	        shifts               20
 	        time_step            3600
 	        flow_direction       forward
 	        boundary_conditions  flux flux
-	        dispersivities       .05
+	        dispersivities       10*.05
 	        correct_disp         true
 	        diffusion_coefficient 0.0
 	        punch_cells          10
@@ -125,8 +125,6 @@ Reading input data for simulation 1.
 	        print_frequency      5
 	        warnings false
 	USER_GRAPH Example 15B
-WARNING: Cell-lengths were read for 1 cells. Last value is used till cell 10.
-WARNING: Dispersivities were read for 1 cells. Last value is used till cell 10.
 	        -headings 10_cells: Co+2 CoNTA- Biomass
 	        -chart_title "Example 15, Sorbed Species"
 	        -axis_titles "Time / hours" "nmol / kgw" "Biomass / (mg/L)"
@@ -143,11 +141,17 @@ WARNING: Dispersivities were read for 1 cells. Last value is used till cell 10.
 	        -end
 	COPY solution 101 0
 	END
+
+Calculating transport: 10 (mobile) cells, 20 shifts, 1 mixruns...
+
 	TRANSPORT Last 55 hours with background infilling solution
 	        shifts               55
 	COPY cell 100 0
 	COPY cell 101 1-20
 	END
+
+Calculating transport: 10 (mobile) cells, 55 shifts, 1 mixruns...
+
 	USER_PUNCH
 	        start
 	  10 punch TOTAL_TIME/3600 + 3600/4/3600
@@ -157,13 +161,13 @@ WARNING: Dispersivities were read for 1 cells. Last value is used till cell 10.
 	        end
 	TRANSPORT First 20 hours have NTA and cobalt in infilling solution
 	        cells                20
-	        lengths              0.5
+	        lengths              20*0.5
 	        shifts               40
 	        initial_time         0
 	        time_step            1800
 	        flow_direction       forward
 	        boundary_conditions  flux  flux
-	        dispersivities       .05
+	        dispersivities       20*.05
 	        correct_disp         true
 	        diffusion_coefficient 0.0
 	        punch_cells          20
@@ -171,8 +175,6 @@ WARNING: Dispersivities were read for 1 cells. Last value is used till cell 10.
 	        print_cells          20
 	        print_frequency      10
 	USER_GRAPH
-WARNING: Cell-lengths were read for 1 cells. Last value is used till cell 20.
-WARNING: Dispersivities were read for 1 cells. Last value is used till cell 20.
 	        -headings 20_cells: Co+2 CoNTA- Biomass
 	        -start
 	  10 x = TOTAL_TIME/3600 + 3600/4/3600
@@ -183,6 +185,12 @@ WARNING: Dispersivities were read for 1 cells. Last value is used till cell 20.
 	        -end
 	COPY cell 101 0
 	END
+
+Calculating transport: 20 (mobile) cells, 40 shifts, 1 mixruns...
+
 	TRANSPORT Last 55 hours with background infilling solution
 	        shifts               110
 	END
+
+Calculating transport: 20 (mobile) cells, 110 shifts, 1 mixruns...
+
diff --git a/ex20b.out b/ex20b.out
index ac7b8d00..0dfc16cc 100644
--- a/ex20b.out
+++ b/ex20b.out
@@ -250,6 +250,7 @@ Reading input data for simulation 7.
 
 	PRINT
 		selected_output false
+		warnings        0
 	END
 ------------------
 End of simulation.
@@ -1603,12 +1604,6 @@ Beginning of batch-reaction calculations.
 
 Reaction step 1.
 
-WARNING: Maximum iterations exceeded, 100
-
-WARNING: Numerical method failed with this set of convergence parameters.
-
-WARNING: Trying reduced tolerance 1e-16 ...
-
 Using solution 1.	Solution after simulation 12.
 Using solid solution assemblage 1.	With [14C]
 Using reaction 1.	
@@ -1885,12 +1880,6 @@ Beginning of batch-reaction calculations.
 
 Reaction step 1.
 
-WARNING: Maximum iterations exceeded, 100
-
-WARNING: Numerical method failed with this set of convergence parameters.
-
-WARNING: Trying reduced tolerance 1e-16 ...
-
 Using solution 1.	Solution after simulation 13.
 Using solid solution assemblage 1.	With [14C]
 Using reaction 1.	
@@ -3271,12 +3260,6 @@ Beginning of batch-reaction calculations.
 
 Reaction step 1.
 
-WARNING: Maximum iterations exceeded, 100
-
-WARNING: Numerical method failed with this set of convergence parameters.
-
-WARNING: Trying reduced tolerance 1e-16 ...
-
 Using solution 1.	Solution after simulation 18.
 Using solid solution assemblage 1.	With [14C]
 Using reaction 1.	
@@ -3553,12 +3536,6 @@ Beginning of batch-reaction calculations.
 
 Reaction step 1.
 
-WARNING: Maximum iterations exceeded, 100
-
-WARNING: Numerical method failed with this set of convergence parameters.
-
-WARNING: Trying reduced tolerance 1e-16 ...
-
 Using solution 1.	Solution after simulation 19.
 Using solid solution assemblage 1.	With [14C]
 Using reaction 1.	
@@ -3835,12 +3812,6 @@ Beginning of batch-reaction calculations.
 
 Reaction step 1.
 
-WARNING: Maximum iterations exceeded, 100
-
-WARNING: Numerical method failed with this set of convergence parameters.
-
-WARNING: Trying reduced tolerance 1e-16 ...
-
 Using solution 1.	Solution after simulation 20.
 Using solid solution assemblage 1.	With [14C]
 Using reaction 1.	
@@ -4117,12 +4088,6 @@ Beginning of batch-reaction calculations.
 
 Reaction step 1.
 
-WARNING: Maximum iterations exceeded, 100
-
-WARNING: Numerical method failed with this set of convergence parameters.
-
-WARNING: Trying reduced tolerance 1e-16 ...
-
 Using solution 1.	Solution after simulation 21.
 Using solid solution assemblage 1.	With [14C]
 Using reaction 1.	
@@ -4399,12 +4364,6 @@ Beginning of batch-reaction calculations.
 
 Reaction step 1.
 
-WARNING: Maximum iterations exceeded, 100
-
-WARNING: Numerical method failed with this set of convergence parameters.
-
-WARNING: Trying reduced tolerance 1e-16 ...
-
 Using solution 1.	Solution after simulation 22.
 Using solid solution assemblage 1.	With [14C]
 Using reaction 1.	
@@ -4679,12 +4638,6 @@ Beginning of batch-reaction calculations.
 
 Reaction step 1.
 
-WARNING: Maximum iterations exceeded, 100
-
-WARNING: Numerical method failed with this set of convergence parameters.
-
-WARNING: Trying reduced tolerance 1e-16 ...
-
 Using solution 1.	Solution after simulation 23.
 Using solid solution assemblage 1.	With [14C]
 Using reaction 1.	
@@ -5511,12 +5464,6 @@ Beginning of batch-reaction calculations.
 
 Reaction step 1.
 
-WARNING: Maximum iterations exceeded, 100
-
-WARNING: Numerical method failed with this set of convergence parameters.
-
-WARNING: Trying reduced tolerance 1e-16 ...
-
 Using solution 1.	Solution after simulation 26.
 Using solid solution assemblage 1.	With [14C]
 Using reaction 1.	
@@ -6065,12 +6012,6 @@ Beginning of batch-reaction calculations.
 
 Reaction step 1.
 
-WARNING: Maximum iterations exceeded, 100
-
-WARNING: Numerical method failed with this set of convergence parameters.
-
-WARNING: Trying reduced tolerance 1e-16 ...
-
 Using solution 1.	Solution after simulation 28.
 Using solid solution assemblage 1.	With [14C]
 Using reaction 1.	
@@ -7997,12 +7938,6 @@ Beginning of batch-reaction calculations.
 
 Reaction step 1.
 
-WARNING: Maximum iterations exceeded, 100
-
-WARNING: Numerical method failed with this set of convergence parameters.
-
-WARNING: Trying reduced tolerance 1e-16 ...
-
 Using solution 1.	Solution after simulation 35.
 Using solid solution assemblage 1.	With [14C]
 Using reaction 1.	
@@ -8279,12 +8214,6 @@ Beginning of batch-reaction calculations.
 
 Reaction step 1.
 
-WARNING: Maximum iterations exceeded, 100
-
-WARNING: Numerical method failed with this set of convergence parameters.
-
-WARNING: Trying reduced tolerance 1e-16 ...
-
 Using solution 1.	Solution after simulation 36.
 Using solid solution assemblage 1.	With [14C]
 Using reaction 1.	
@@ -9111,12 +9040,6 @@ Beginning of batch-reaction calculations.
 
 Reaction step 1.
 
-WARNING: Maximum iterations exceeded, 100
-
-WARNING: Numerical method failed with this set of convergence parameters.
-
-WARNING: Trying reduced tolerance 1e-16 ...
-
 Using solution 1.	Solution after simulation 39.
 Using solid solution assemblage 1.	With [14C]
 Using reaction 1.	
@@ -9943,12 +9866,6 @@ Beginning of batch-reaction calculations.
 
 Reaction step 1.
 
-WARNING: Maximum iterations exceeded, 100
-
-WARNING: Numerical method failed with this set of convergence parameters.
-
-WARNING: Trying reduced tolerance 1e-16 ...
-
 Using solution 1.	Solution after simulation 42.
 Using solid solution assemblage 1.	With [14C]
 Using reaction 1.	
@@ -10777,12 +10694,6 @@ Beginning of batch-reaction calculations.
 
 Reaction step 1.
 
-WARNING: Maximum iterations exceeded, 100
-
-WARNING: Numerical method failed with this set of convergence parameters.
-
-WARNING: Trying reduced tolerance 1e-16 ...
-
 Using solution 1.	Solution after simulation 45.
 Using solid solution assemblage 1.	With [14C]
 Using reaction 1.	
@@ -11059,12 +10970,6 @@ Beginning of batch-reaction calculations.
 
 Reaction step 1.
 
-WARNING: Maximum iterations exceeded, 100
-
-WARNING: Numerical method failed with this set of convergence parameters.
-
-WARNING: Trying reduced tolerance 1e-16 ...
-
 Using solution 1.	Solution after simulation 46.
 Using solid solution assemblage 1.	With [14C]
 Using reaction 1.	
@@ -11893,12 +11798,6 @@ Beginning of batch-reaction calculations.
 
 Reaction step 1.
 
-WARNING: Maximum iterations exceeded, 100
-
-WARNING: Numerical method failed with this set of convergence parameters.
-
-WARNING: Trying reduced tolerance 1e-16 ...
-
 Using solution 1.	Solution after simulation 49.
 Using solid solution assemblage 1.	With [14C]
 Using reaction 1.	
@@ -12451,12 +12350,6 @@ Beginning of batch-reaction calculations.
 
 Reaction step 1.
 
-WARNING: Maximum iterations exceeded, 100
-
-WARNING: Numerical method failed with this set of convergence parameters.
-
-WARNING: Trying reduced tolerance 1e-16 ...
-
 Using solution 1.	Solution after simulation 51.
 Using solid solution assemblage 1.	With [14C]
 Using reaction 1.	
@@ -12733,12 +12626,6 @@ Beginning of batch-reaction calculations.
 
 Reaction step 1.
 
-WARNING: Maximum iterations exceeded, 100
-
-WARNING: Numerical method failed with this set of convergence parameters.
-
-WARNING: Trying reduced tolerance 1e-16 ...
-
 Using solution 1.	Solution after simulation 52.
 Using solid solution assemblage 1.	With [14C]
 Using reaction 1.	
@@ -13291,12 +13178,6 @@ Beginning of batch-reaction calculations.
 
 Reaction step 1.
 
-WARNING: Maximum iterations exceeded, 100
-
-WARNING: Numerical method failed with this set of convergence parameters.
-
-WARNING: Trying reduced tolerance 1e-16 ...
-
 Using solution 1.	Solution after simulation 54.
 Using solid solution assemblage 1.	With [14C]
 Using reaction 1.	
@@ -13573,12 +13454,6 @@ Beginning of batch-reaction calculations.
 
 Reaction step 1.
 
-WARNING: Maximum iterations exceeded, 100
-
-WARNING: Numerical method failed with this set of convergence parameters.
-
-WARNING: Trying reduced tolerance 1e-16 ...
-
 Using solution 1.	Solution after simulation 55.
 Using solid solution assemblage 1.	With [14C]
 Using reaction 1.	
@@ -13855,12 +13730,6 @@ Beginning of batch-reaction calculations.
 
 Reaction step 1.
 
-WARNING: Maximum iterations exceeded, 100
-
-WARNING: Numerical method failed with this set of convergence parameters.
-
-WARNING: Trying reduced tolerance 1e-16 ...
-
 Using solution 1.	Solution after simulation 56.
 Using solid solution assemblage 1.	With [14C]
 Using reaction 1.	
@@ -14413,12 +14282,6 @@ Beginning of batch-reaction calculations.
 
 Reaction step 1.
 
-WARNING: Maximum iterations exceeded, 100
-
-WARNING: Numerical method failed with this set of convergence parameters.
-
-WARNING: Trying reduced tolerance 1e-16 ...
-
 Using solution 1.	Solution after simulation 58.
 Using solid solution assemblage 1.	With [14C]
 Using reaction 1.	
@@ -15523,12 +15386,6 @@ Beginning of batch-reaction calculations.
 
 Reaction step 1.
 
-WARNING: Maximum iterations exceeded, 100
-
-WARNING: Numerical method failed with this set of convergence parameters.
-
-WARNING: Trying reduced tolerance 1e-16 ...
-
 Using solution 1.	Solution after simulation 62.
 Using solid solution assemblage 1.	With [14C]
 Using reaction 1.	
@@ -15805,12 +15662,6 @@ Beginning of batch-reaction calculations.
 
 Reaction step 1.
 
-WARNING: Maximum iterations exceeded, 100
-
-WARNING: Numerical method failed with this set of convergence parameters.
-
-WARNING: Trying reduced tolerance 1e-16 ...
-
 Using solution 1.	Solution after simulation 63.
 Using solid solution assemblage 1.	With [14C]
 Using reaction 1.	
@@ -16363,12 +16214,6 @@ Beginning of batch-reaction calculations.
 
 Reaction step 1.
 
-WARNING: Maximum iterations exceeded, 100
-
-WARNING: Numerical method failed with this set of convergence parameters.
-
-WARNING: Trying reduced tolerance 1e-16 ...
-
 Using solution 1.	Solution after simulation 65.
 Using solid solution assemblage 1.	With [14C]
 Using reaction 1.	
@@ -16645,12 +16490,6 @@ Beginning of batch-reaction calculations.
 
 Reaction step 1.
 
-WARNING: Maximum iterations exceeded, 100
-
-WARNING: Numerical method failed with this set of convergence parameters.
-
-WARNING: Trying reduced tolerance 1e-16 ...
-
 Using solution 1.	Solution after simulation 66.
 Using solid solution assemblage 1.	With [14C]
 Using reaction 1.	
@@ -16927,12 +16766,6 @@ Beginning of batch-reaction calculations.
 
 Reaction step 1.
 
-WARNING: Maximum iterations exceeded, 100
-
-WARNING: Numerical method failed with this set of convergence parameters.
-
-WARNING: Trying reduced tolerance 1e-16 ...
-
 Using solution 1.	Solution after simulation 67.
 Using solid solution assemblage 1.	With [14C]
 Using reaction 1.	
@@ -17209,12 +17042,6 @@ Beginning of batch-reaction calculations.
 
 Reaction step 1.
 
-WARNING: Maximum iterations exceeded, 100
-
-WARNING: Numerical method failed with this set of convergence parameters.
-
-WARNING: Trying reduced tolerance 1e-16 ...
-
 Using solution 1.	Solution after simulation 68.
 Using solid solution assemblage 1.	With [14C]
 Using reaction 1.	
@@ -17767,12 +17594,6 @@ Beginning of batch-reaction calculations.
 
 Reaction step 1.
 
-WARNING: Maximum iterations exceeded, 100
-
-WARNING: Numerical method failed with this set of convergence parameters.
-
-WARNING: Trying reduced tolerance 1e-16 ...
-
 Using solution 1.	Solution after simulation 70.
 Using solid solution assemblage 1.	With [14C]
 Using reaction 1.	
@@ -18049,12 +17870,6 @@ Beginning of batch-reaction calculations.
 
 Reaction step 1.
 
-WARNING: Maximum iterations exceeded, 100
-
-WARNING: Numerical method failed with this set of convergence parameters.
-
-WARNING: Trying reduced tolerance 1e-16 ...
-
 Using solution 1.	Solution after simulation 71.
 Using solid solution assemblage 1.	With [14C]
 Using reaction 1.	
@@ -18331,12 +18146,6 @@ Beginning of batch-reaction calculations.
 
 Reaction step 1.
 
-WARNING: Maximum iterations exceeded, 100
-
-WARNING: Numerical method failed with this set of convergence parameters.
-
-WARNING: Trying reduced tolerance 1e-16 ...
-
 Using solution 1.	Solution after simulation 72.
 Using solid solution assemblage 1.	With [14C]
 Using reaction 1.	
@@ -18613,12 +18422,6 @@ Beginning of batch-reaction calculations.
 
 Reaction step 1.
 
-WARNING: Maximum iterations exceeded, 100
-
-WARNING: Numerical method failed with this set of convergence parameters.
-
-WARNING: Trying reduced tolerance 1e-16 ...
-
 Using solution 1.	Solution after simulation 73.
 Using solid solution assemblage 1.	With [14C]
 Using reaction 1.	
@@ -18895,12 +18698,6 @@ Beginning of batch-reaction calculations.
 
 Reaction step 1.
 
-WARNING: Maximum iterations exceeded, 100
-
-WARNING: Numerical method failed with this set of convergence parameters.
-
-WARNING: Trying reduced tolerance 1e-16 ...
-
 Using solution 1.	Solution after simulation 74.
 Using solid solution assemblage 1.	With [14C]
 Using reaction 1.	
@@ -19729,12 +19526,6 @@ Beginning of batch-reaction calculations.
 
 Reaction step 1.
 
-WARNING: Maximum iterations exceeded, 100
-
-WARNING: Numerical method failed with this set of convergence parameters.
-
-WARNING: Trying reduced tolerance 1e-16 ...
-
 Using solution 1.	Solution after simulation 77.
 Using solid solution assemblage 1.	With [14C]
 Using reaction 1.	
@@ -20287,12 +20078,6 @@ Beginning of batch-reaction calculations.
 
 Reaction step 1.
 
-WARNING: Maximum iterations exceeded, 100
-
-WARNING: Numerical method failed with this set of convergence parameters.
-
-WARNING: Trying reduced tolerance 1e-16 ...
-
 Using solution 1.	Solution after simulation 79.
 Using solid solution assemblage 1.	With [14C]
 Using reaction 1.	
@@ -20845,12 +20630,6 @@ Beginning of batch-reaction calculations.
 
 Reaction step 1.
 
-WARNING: Maximum iterations exceeded, 100
-
-WARNING: Numerical method failed with this set of convergence parameters.
-
-WARNING: Trying reduced tolerance 1e-16 ...
-
 Using solution 1.	Solution after simulation 81.
 Using solid solution assemblage 1.	With [14C]
 Using reaction 1.	
@@ -21127,12 +20906,6 @@ Beginning of batch-reaction calculations.
 
 Reaction step 1.
 
-WARNING: Maximum iterations exceeded, 100
-
-WARNING: Numerical method failed with this set of convergence parameters.
-
-WARNING: Trying reduced tolerance 1e-16 ...
-
 Using solution 1.	Solution after simulation 82.
 Using solid solution assemblage 1.	With [14C]
 Using reaction 1.	
@@ -22237,12 +22010,6 @@ Beginning of batch-reaction calculations.
 
 Reaction step 1.
 
-WARNING: Maximum iterations exceeded, 100
-
-WARNING: Numerical method failed with this set of convergence parameters.
-
-WARNING: Trying reduced tolerance 1e-16 ...
-
 Using solution 1.	Solution after simulation 86.
 Using solid solution assemblage 1.	With [14C]
 Using reaction 1.	
@@ -23623,12 +23390,6 @@ Beginning of batch-reaction calculations.
 
 Reaction step 1.
 
-WARNING: Maximum iterations exceeded, 100
-
-WARNING: Numerical method failed with this set of convergence parameters.
-
-WARNING: Trying reduced tolerance 1e-16 ...
-
 Using solution 1.	Solution after simulation 91.
 Using solid solution assemblage 1.	With [14C]
 Using reaction 1.	
@@ -24733,12 +24494,6 @@ Beginning of batch-reaction calculations.
 
 Reaction step 1.
 
-WARNING: Maximum iterations exceeded, 100
-
-WARNING: Numerical method failed with this set of convergence parameters.
-
-WARNING: Trying reduced tolerance 1e-16 ...
-
 Using solution 1.	Solution after simulation 95.
 Using solid solution assemblage 1.	With [14C]
 Using reaction 1.	
@@ -25015,12 +24770,6 @@ Beginning of batch-reaction calculations.
 
 Reaction step 1.
 
-WARNING: Maximum iterations exceeded, 100
-
-WARNING: Numerical method failed with this set of convergence parameters.
-
-WARNING: Trying reduced tolerance 1e-16 ...
-
 Using solution 1.	Solution after simulation 96.
 Using solid solution assemblage 1.	With [14C]
 Using reaction 1.	
@@ -25573,18 +25322,6 @@ Beginning of batch-reaction calculations.
 
 Reaction step 1.
 
-WARNING: Maximum iterations exceeded, 100
-
-WARNING: Numerical method failed with this set of convergence parameters.
-
-WARNING: Trying reduced tolerance 1e-16 ...
-
-WARNING: Maximum iterations exceeded, 200
-
-WARNING: Numerical method failed with this set of convergence parameters.
-
-WARNING: Trying increased tolerance 1e-14 ...
-
 Using solution 1.	Solution after simulation 98.
 Using solid solution assemblage 1.	With [14C]
 Using reaction 1.	
@@ -25861,12 +25598,6 @@ Beginning of batch-reaction calculations.
 
 Reaction step 1.
 
-WARNING: Maximum iterations exceeded, 100
-
-WARNING: Numerical method failed with this set of convergence parameters.
-
-WARNING: Trying reduced tolerance 1e-16 ...
-
 Using solution 1.	Solution after simulation 99.
 Using solid solution assemblage 1.	With [14C]
 Using reaction 1.	
@@ -26419,12 +26150,6 @@ Beginning of batch-reaction calculations.
 
 Reaction step 1.
 
-WARNING: Maximum iterations exceeded, 100
-
-WARNING: Numerical method failed with this set of convergence parameters.
-
-WARNING: Trying reduced tolerance 1e-16 ...
-
 Using solution 1.	Solution after simulation 101.
 Using solid solution assemblage 1.	With [14C]
 Using reaction 1.	
@@ -26701,12 +26426,6 @@ Beginning of batch-reaction calculations.
 
 Reaction step 1.
 
-WARNING: Maximum iterations exceeded, 100
-
-WARNING: Numerical method failed with this set of convergence parameters.
-
-WARNING: Trying reduced tolerance 1e-16 ...
-
 Using solution 1.	Solution after simulation 102.
 Using solid solution assemblage 1.	With [14C]
 Using reaction 1.	
@@ -26983,12 +26702,6 @@ Beginning of batch-reaction calculations.
 
 Reaction step 1.
 
-WARNING: Maximum iterations exceeded, 100
-
-WARNING: Numerical method failed with this set of convergence parameters.
-
-WARNING: Trying reduced tolerance 1e-16 ...
-
 Using solution 1.	Solution after simulation 103.
 Using solid solution assemblage 1.	With [14C]
 Using reaction 1.	
@@ -27265,12 +26978,6 @@ Beginning of batch-reaction calculations.
 
 Reaction step 1.
 
-WARNING: Maximum iterations exceeded, 100
-
-WARNING: Numerical method failed with this set of convergence parameters.
-
-WARNING: Trying reduced tolerance 1e-16 ...
-
 Using solution 1.	Solution after simulation 104.
 Using solid solution assemblage 1.	With [14C]
 Using reaction 1.	
diff --git a/ex21.out b/ex21.out
index d0770472..26fac9cb 100644
--- a/ex21.out
+++ b/ex21.out
@@ -558,6 +558,7 @@ Reading input data for simulation 3.
 
 	PRINT
 	 selected_output false
+	 status       false
 
 	Reading data from radial ...
 	PRINT 
@@ -933,8 +934,7 @@ WARNING: No porosities were read; used the value 1.59e-01 from -multi_D.
 	 60 put(a, 2)	
 	 70 plot_xy days, equi("A_Hto"), y_axis = 2, color = Red, symbol = None	        
 	END	
-WARNING: 
+
 Calculating transport: 1 (mobile) cells, 1120 shifts, 1 mixruns...
 
-
 	END
diff --git a/ex22.out b/ex22.out
index c0201883..09fbe689 100644
--- a/ex22.out
+++ b/ex22.out
@@ -23,6 +23,8 @@ Reading input data for simulation 1.
 
 	TITLE Example 22.--Compare experimental CO2 solubilities at high CO2 pressure with
 	      Peng-Robinson calc`ns with fixed-volume gas_phase, 25, 50, 75, 100, 150 oC.
+	PRINT
+	warnings 0
 	SOLUTION 1
 	GAS_PHASE 1
 	    fixed_volume
@@ -119,8 +121,6 @@ Beginning of batch-reaction calculations.
 
 Reaction step 1.
 
-WARNING: Element C is contained in gas CO2(g) (which has 0.0 mass),
-but is not in solution or other phases.
 Using solution 1.	
 Using gas phase 1.	
 Using reaction 1.	
@@ -2179,13 +2179,6 @@ O(0)          2.585e-14
 
 Reaction step 23.
 
-WARNING: Numerical method failed, switching to numerical derivatives.
-WARNING: Maximum iterations exceeded, 100
-
-WARNING: Numerical method failed with this set of convergence parameters.
-
-WARNING: Trying smaller step size, pe step size 10, 5 ... 
-
 Using solution 1.	
 Using gas phase 1.	
 Using reaction 1.	
@@ -2280,13 +2273,6 @@ O(0)          4.595e-12
 
 Reaction step 24.
 
-WARNING: Numerical method failed, switching to numerical derivatives.
-WARNING: Maximum iterations exceeded, 100
-
-WARNING: Numerical method failed with this set of convergence parameters.
-
-WARNING: Trying smaller step size, pe step size 10, 5 ... 
-
 Using solution 1.	
 Using gas phase 1.	
 Using reaction 1.	
@@ -2381,13 +2367,6 @@ O(0)          7.163e-10
 
 Reaction step 25.
 
-WARNING: Numerical method failed, switching to numerical derivatives.
-WARNING: Maximum iterations exceeded, 100
-
-WARNING: Numerical method failed with this set of convergence parameters.
-
-WARNING: Trying smaller step size, pe step size 10, 5 ... 
-
 Using solution 1.	
 Using gas phase 1.	
 Using reaction 1.	
@@ -2482,13 +2461,6 @@ O(0)          7.164e-10
 
 Reaction step 26.
 
-WARNING: Numerical method failed, switching to numerical derivatives.
-WARNING: Maximum iterations exceeded, 100
-
-WARNING: Numerical method failed with this set of convergence parameters.
-
-WARNING: Trying smaller step size, pe step size 10, 5 ... 
-
 Using solution 1.	
 Using gas phase 1.	
 Using reaction 1.	
@@ -2583,13 +2555,6 @@ O(0)          7.165e-10
 
 Reaction step 27.
 
-WARNING: Numerical method failed, switching to numerical derivatives.
-WARNING: Maximum iterations exceeded, 100
-
-WARNING: Numerical method failed with this set of convergence parameters.
-
-WARNING: Trying smaller step size, pe step size 10, 5 ... 
-
 Using solution 1.	
 Using gas phase 1.	
 Using reaction 1.	
@@ -2684,13 +2649,6 @@ O(0)          7.166e-10
 
 Reaction step 28.
 
-WARNING: Numerical method failed, switching to numerical derivatives.
-WARNING: Maximum iterations exceeded, 100
-
-WARNING: Numerical method failed with this set of convergence parameters.
-
-WARNING: Trying smaller step size, pe step size 10, 5 ... 
-
 Using solution 1.	
 Using gas phase 1.	
 Using reaction 1.	
@@ -2785,13 +2743,6 @@ O(0)          7.167e-10
 
 Reaction step 29.
 
-WARNING: Numerical method failed, switching to numerical derivatives.
-WARNING: Maximum iterations exceeded, 100
-
-WARNING: Numerical method failed with this set of convergence parameters.
-
-WARNING: Trying smaller step size, pe step size 10, 5 ... 
-
 Using solution 1.	
 Using gas phase 1.	
 Using reaction 1.	
@@ -2886,13 +2837,6 @@ O(0)          7.167e-10
 
 Reaction step 30.
 
-WARNING: Numerical method failed, switching to numerical derivatives.
-WARNING: Maximum iterations exceeded, 100
-
-WARNING: Numerical method failed with this set of convergence parameters.
-
-WARNING: Trying smaller step size, pe step size 10, 5 ... 
-
 Using solution 1.	
 Using gas phase 1.	
 Using reaction 1.	
@@ -2987,13 +2931,6 @@ O(0)          7.167e-10
 
 Reaction step 31.
 
-WARNING: Numerical method failed, switching to numerical derivatives.
-WARNING: Maximum iterations exceeded, 100
-
-WARNING: Numerical method failed with this set of convergence parameters.
-
-WARNING: Trying smaller step size, pe step size 10, 5 ... 
-
 Using solution 1.	
 Using gas phase 1.	
 Using reaction 1.	
@@ -3088,13 +3025,6 @@ O(0)          7.167e-10
 
 Reaction step 32.
 
-WARNING: Numerical method failed, switching to numerical derivatives.
-WARNING: Maximum iterations exceeded, 100
-
-WARNING: Numerical method failed with this set of convergence parameters.
-
-WARNING: Trying smaller step size, pe step size 10, 5 ... 
-
 Using solution 1.	
 Using gas phase 1.	
 Using reaction 1.	
@@ -3209,8 +3139,6 @@ Beginning of batch-reaction calculations.
 
 Reaction step 1.
 
-WARNING: Element C is contained in gas CO2(g) (which has 0.0 mass),
-but is not in solution or other phases.
 Using solution 1.	
 Using gas phase 1.	
 Using temperature 2.	
@@ -5291,13 +5219,6 @@ O(0)          1.765e-14
 
 Reaction step 23.
 
-WARNING: Numerical method failed, switching to numerical derivatives.
-WARNING: Maximum iterations exceeded, 100
-
-WARNING: Numerical method failed with this set of convergence parameters.
-
-WARNING: Trying smaller step size, pe step size 10, 5 ... 
-
 Using solution 1.	
 Using gas phase 1.	
 Using temperature 2.	
@@ -5393,13 +5314,6 @@ O(0)          1.069e-08
 
 Reaction step 24.
 
-WARNING: Numerical method failed, switching to numerical derivatives.
-WARNING: Maximum iterations exceeded, 100
-
-WARNING: Numerical method failed with this set of convergence parameters.
-
-WARNING: Trying smaller step size, pe step size 10, 5 ... 
-
 Using solution 1.	
 Using gas phase 1.	
 Using temperature 2.	
@@ -5495,13 +5409,6 @@ O(0)          1.069e-08
 
 Reaction step 25.
 
-WARNING: Numerical method failed, switching to numerical derivatives.
-WARNING: Maximum iterations exceeded, 100
-
-WARNING: Numerical method failed with this set of convergence parameters.
-
-WARNING: Trying smaller step size, pe step size 10, 5 ... 
-
 Using solution 1.	
 Using gas phase 1.	
 Using temperature 2.	
@@ -5597,13 +5504,6 @@ O(0)          1.069e-08
 
 Reaction step 26.
 
-WARNING: Numerical method failed, switching to numerical derivatives.
-WARNING: Maximum iterations exceeded, 100
-
-WARNING: Numerical method failed with this set of convergence parameters.
-
-WARNING: Trying smaller step size, pe step size 10, 5 ... 
-
 Using solution 1.	
 Using gas phase 1.	
 Using temperature 2.	
@@ -5699,13 +5599,6 @@ O(0)          1.069e-08
 
 Reaction step 27.
 
-WARNING: Numerical method failed, switching to numerical derivatives.
-WARNING: Maximum iterations exceeded, 100
-
-WARNING: Numerical method failed with this set of convergence parameters.
-
-WARNING: Trying smaller step size, pe step size 10, 5 ... 
-
 Using solution 1.	
 Using gas phase 1.	
 Using temperature 2.	
@@ -5801,13 +5694,6 @@ O(0)          1.069e-08
 
 Reaction step 28.
 
-WARNING: Numerical method failed, switching to numerical derivatives.
-WARNING: Maximum iterations exceeded, 100
-
-WARNING: Numerical method failed with this set of convergence parameters.
-
-WARNING: Trying smaller step size, pe step size 10, 5 ... 
-
 Using solution 1.	
 Using gas phase 1.	
 Using temperature 2.	
@@ -5903,13 +5789,6 @@ O(0)          1.070e-08
 
 Reaction step 29.
 
-WARNING: Numerical method failed, switching to numerical derivatives.
-WARNING: Maximum iterations exceeded, 100
-
-WARNING: Numerical method failed with this set of convergence parameters.
-
-WARNING: Trying smaller step size, pe step size 10, 5 ... 
-
 Using solution 1.	
 Using gas phase 1.	
 Using temperature 2.	
@@ -6005,13 +5884,6 @@ O(0)          1.070e-08
 
 Reaction step 30.
 
-WARNING: Numerical method failed, switching to numerical derivatives.
-WARNING: Maximum iterations exceeded, 100
-
-WARNING: Numerical method failed with this set of convergence parameters.
-
-WARNING: Trying smaller step size, pe step size 10, 5 ... 
-
 Using solution 1.	
 Using gas phase 1.	
 Using temperature 2.	
@@ -6129,8 +6001,6 @@ Beginning of batch-reaction calculations.
 
 Reaction step 1.
 
-WARNING: Element C is contained in gas CO2(g) (which has 0.0 mass),
-but is not in solution or other phases.
 Using solution 1.	
 Using gas phase 1.	
 Using temperature 3.	
@@ -8116,13 +7986,6 @@ O(0)          0.000e+00
 
 Reaction step 22.
 
-WARNING: Numerical method failed, switching to numerical derivatives.
-WARNING: Maximum iterations exceeded, 100
-
-WARNING: Numerical method failed with this set of convergence parameters.
-
-WARNING: Trying smaller step size, pe step size 10, 5 ... 
-
 Using solution 1.	
 Using gas phase 1.	
 Using temperature 3.	
@@ -8218,13 +8081,6 @@ O(0)          8.268e-11
 
 Reaction step 23.
 
-WARNING: Numerical method failed, switching to numerical derivatives.
-WARNING: Maximum iterations exceeded, 100
-
-WARNING: Numerical method failed with this set of convergence parameters.
-
-WARNING: Trying smaller step size, pe step size 10, 5 ... 
-
 Using solution 1.	
 Using gas phase 1.	
 Using temperature 3.	
@@ -8320,13 +8176,6 @@ O(0)          8.270e-11
 
 Reaction step 24.
 
-WARNING: Numerical method failed, switching to numerical derivatives.
-WARNING: Maximum iterations exceeded, 100
-
-WARNING: Numerical method failed with this set of convergence parameters.
-
-WARNING: Trying smaller step size, pe step size 10, 5 ... 
-
 Using solution 1.	
 Using gas phase 1.	
 Using temperature 3.	
@@ -8422,13 +8271,6 @@ O(0)          8.270e-11
 
 Reaction step 25.
 
-WARNING: Numerical method failed, switching to numerical derivatives.
-WARNING: Maximum iterations exceeded, 100
-
-WARNING: Numerical method failed with this set of convergence parameters.
-
-WARNING: Trying smaller step size, pe step size 10, 5 ... 
-
 Using solution 1.	
 Using gas phase 1.	
 Using temperature 3.	
@@ -8524,13 +8366,6 @@ O(0)          8.272e-11
 
 Reaction step 26.
 
-WARNING: Numerical method failed, switching to numerical derivatives.
-WARNING: Maximum iterations exceeded, 100
-
-WARNING: Numerical method failed with this set of convergence parameters.
-
-WARNING: Trying smaller step size, pe step size 10, 5 ... 
-
 Using solution 1.	
 Using gas phase 1.	
 Using temperature 3.	
@@ -8626,13 +8461,6 @@ O(0)          8.272e-11
 
 Reaction step 27.
 
-WARNING: Numerical method failed, switching to numerical derivatives.
-WARNING: Maximum iterations exceeded, 100
-
-WARNING: Numerical method failed with this set of convergence parameters.
-
-WARNING: Trying smaller step size, pe step size 10, 5 ... 
-
 Using solution 1.	
 Using gas phase 1.	
 Using temperature 3.	
@@ -8728,13 +8556,6 @@ O(0)          8.273e-11
 
 Reaction step 28.
 
-WARNING: Numerical method failed, switching to numerical derivatives.
-WARNING: Maximum iterations exceeded, 100
-
-WARNING: Numerical method failed with this set of convergence parameters.
-
-WARNING: Trying smaller step size, pe step size 10, 5 ... 
-
 Using solution 1.	
 Using gas phase 1.	
 Using temperature 3.	
@@ -8852,8 +8673,6 @@ Beginning of batch-reaction calculations.
 
 Reaction step 1.
 
-WARNING: Element C is contained in gas CO2(g) (which has 0.0 mass),
-but is not in solution or other phases.
 Using solution 1.	
 Using gas phase 1.	
 Using temperature 4.	
@@ -10839,13 +10658,6 @@ O(0)          0.000e+00
 
 Reaction step 22.
 
-WARNING: Numerical method failed, switching to numerical derivatives.
-WARNING: Maximum iterations exceeded, 100
-
-WARNING: Numerical method failed with this set of convergence parameters.
-
-WARNING: Trying smaller step size, pe step size 10, 5 ... 
-
 Using solution 1.	
 Using gas phase 1.	
 Using temperature 4.	
@@ -10941,13 +10753,6 @@ O(0)          0.000e+00
 
 Reaction step 23.
 
-WARNING: Numerical method failed, switching to numerical derivatives.
-WARNING: Maximum iterations exceeded, 100
-
-WARNING: Numerical method failed with this set of convergence parameters.
-
-WARNING: Trying smaller step size, pe step size 10, 5 ... 
-
 Using solution 1.	
 Using gas phase 1.	
 Using temperature 4.	
@@ -11043,13 +10848,6 @@ O(0)          0.000e+00
 
 Reaction step 24.
 
-WARNING: Numerical method failed, switching to numerical derivatives.
-WARNING: Maximum iterations exceeded, 100
-
-WARNING: Numerical method failed with this set of convergence parameters.
-
-WARNING: Trying smaller step size, pe step size 10, 5 ... 
-
 Using solution 1.	
 Using gas phase 1.	
 Using temperature 4.	
@@ -11145,13 +10943,6 @@ O(0)          3.158e-09
 
 Reaction step 25.
 
-WARNING: Numerical method failed, switching to numerical derivatives.
-WARNING: Maximum iterations exceeded, 100
-
-WARNING: Numerical method failed with this set of convergence parameters.
-
-WARNING: Trying smaller step size, pe step size 10, 5 ... 
-
 Using solution 1.	
 Using gas phase 1.	
 Using temperature 4.	
@@ -11247,13 +11038,6 @@ O(0)          3.159e-09
 
 Reaction step 26.
 
-WARNING: Numerical method failed, switching to numerical derivatives.
-WARNING: Maximum iterations exceeded, 100
-
-WARNING: Numerical method failed with this set of convergence parameters.
-
-WARNING: Trying smaller step size, pe step size 10, 5 ... 
-
 Using solution 1.	
 Using gas phase 1.	
 Using temperature 4.	
@@ -11349,13 +11133,6 @@ O(0)          3.160e-09
 
 Reaction step 27.
 
-WARNING: Numerical method failed, switching to numerical derivatives.
-WARNING: Maximum iterations exceeded, 100
-
-WARNING: Numerical method failed with this set of convergence parameters.
-
-WARNING: Trying smaller step size, pe step size 10, 5 ... 
-
 Using solution 1.	
 Using gas phase 1.	
 Using temperature 4.	
@@ -11451,13 +11228,6 @@ O(0)          3.160e-09
 
 Reaction step 28.
 
-WARNING: Numerical method failed, switching to numerical derivatives.
-WARNING: Maximum iterations exceeded, 100
-
-WARNING: Numerical method failed with this set of convergence parameters.
-
-WARNING: Trying smaller step size, pe step size 10, 5 ... 
-
 Using solution 1.	
 Using gas phase 1.	
 Using temperature 4.	
@@ -11553,13 +11323,6 @@ O(0)          3.160e-09
 
 Reaction step 29.
 
-WARNING: Numerical method failed, switching to numerical derivatives.
-WARNING: Maximum iterations exceeded, 100
-
-WARNING: Numerical method failed with this set of convergence parameters.
-
-WARNING: Trying smaller step size, pe step size 10, 5 ... 
-
 Using solution 1.	
 Using gas phase 1.	
 Using temperature 4.	
@@ -11679,8 +11442,6 @@ Beginning of batch-reaction calculations.
 
 Reaction step 1.
 
-WARNING: Element C is contained in gas CO2(g) (which has 0.0 mass),
-but is not in solution or other phases.
 Using solution 1.	
 Using gas phase 1.	
 Using temperature 5.	
@@ -13476,13 +13237,6 @@ O(0)          2.096e-14
 
 Reaction step 20.
 
-WARNING: Numerical method failed, switching to numerical derivatives.
-WARNING: Maximum iterations exceeded, 100
-
-WARNING: Numerical method failed with this set of convergence parameters.
-
-WARNING: Trying smaller step size, pe step size 10, 5 ... 
-
 Using solution 1.	
 Using gas phase 1.	
 Using temperature 5.	
@@ -13578,13 +13332,6 @@ O(0)          2.691e-12
 
 Reaction step 21.
 
-WARNING: Numerical method failed, switching to numerical derivatives.
-WARNING: Maximum iterations exceeded, 100
-
-WARNING: Numerical method failed with this set of convergence parameters.
-
-WARNING: Trying smaller step size, pe step size 10, 5 ... 
-
 Using solution 1.	
 Using gas phase 1.	
 Using temperature 5.	
@@ -13680,13 +13427,6 @@ O(0)          5.019e-11
 
 Reaction step 22.
 
-WARNING: Numerical method failed, switching to numerical derivatives.
-WARNING: Maximum iterations exceeded, 100
-
-WARNING: Numerical method failed with this set of convergence parameters.
-
-WARNING: Trying smaller step size, pe step size 10, 5 ... 
-
 Using solution 1.	
 Using gas phase 1.	
 Using temperature 5.	
@@ -13782,13 +13522,6 @@ O(0)          5.021e-11
 
 Reaction step 23.
 
-WARNING: Numerical method failed, switching to numerical derivatives.
-WARNING: Maximum iterations exceeded, 100
-
-WARNING: Numerical method failed with this set of convergence parameters.
-
-WARNING: Trying smaller step size, pe step size 10, 5 ... 
-
 Using solution 1.	
 Using gas phase 1.	
 Using temperature 5.	
@@ -13884,13 +13617,6 @@ O(0)          5.024e-11
 
 Reaction step 24.
 
-WARNING: Numerical method failed, switching to numerical derivatives.
-WARNING: Maximum iterations exceeded, 100
-
-WARNING: Numerical method failed with this set of convergence parameters.
-
-WARNING: Trying smaller step size, pe step size 10, 5 ... 
-
 Using solution 1.	
 Using gas phase 1.	
 Using temperature 5.	
@@ -13986,13 +13712,6 @@ O(0)          5.026e-11
 
 Reaction step 25.
 
-WARNING: Numerical method failed, switching to numerical derivatives.
-WARNING: Maximum iterations exceeded, 100
-
-WARNING: Numerical method failed with this set of convergence parameters.
-
-WARNING: Trying smaller step size, pe step size 10, 5 ... 
-
 Using solution 1.	
 Using gas phase 1.	
 Using temperature 5.	
@@ -14088,13 +13807,6 @@ O(0)          5.028e-11
 
 Reaction step 26.
 
-WARNING: Numerical method failed, switching to numerical derivatives.
-WARNING: Maximum iterations exceeded, 100
-
-WARNING: Numerical method failed with this set of convergence parameters.
-
-WARNING: Trying smaller step size, pe step size 10, 5 ... 
-
 Using solution 1.	
 Using gas phase 1.	
 Using temperature 5.	
@@ -14190,13 +13902,6 @@ O(0)          5.027e-11
 
 Reaction step 27.
 
-WARNING: Numerical method failed, switching to numerical derivatives.
-WARNING: Maximum iterations exceeded, 100
-
-WARNING: Numerical method failed with this set of convergence parameters.
-
-WARNING: Trying smaller step size, pe step size 10, 5 ... 
-
 Using solution 1.	
 Using gas phase 1.	
 Using temperature 5.	
diff --git a/ex7.out b/ex7.out
index 344fbc59..c2e715a7 100644
--- a/ex7.out
+++ b/ex7.out
@@ -1715,10 +1715,10 @@ CO2(g)                   -1.50   3.162e-02   2.997e-02   2.997e-02   0.000e+00
 H2O(g)                   -1.50   3.141e-02   2.977e-02   2.977e-02   0.000e+00
 N2(g)                   -99.99   0.000e+00   0.000e+00   0.000e+00   0.000e+00
 
-WARNING: While initializing gas phase composition by equilibrating:
-         Found definitions of gas` critical temperature and pressure.
-         Going to use Peng-Robinson in subsequent calculations.
 
+While initializing gas phase composition by equilibrating:
+     Found definitions of gas critical temperature and pressure.
+     Going to use Peng-Robinson in subsequent calculations.
 -----------------------------------------
 Beginning of batch-reaction calculations.
 -----------------------------------------
diff --git a/ex9.out b/ex9.out
index bbae3a73..349e2e55 100644
--- a/ex9.out
+++ b/ex9.out
@@ -122,6 +122,8 @@ End of simulation.
 Reading input data for simulation 2.
 ------------------------------------
 
+	PRINT
+	warnings 0
 	SOLUTION 1
 	        pH  7.0
 	        pe 10.0  O2(g) -0.67
@@ -236,8 +238,6 @@ Beginning of batch-reaction calculations.
 
 Reaction step 1.
 
-WARNING: Negative moles in solution 1 for Fe_tri, -6.102356e-06. Recovering...
-WARNING: Negative moles in solution 1 for Fe_tri, -1.391921e-06. Recovering...
 Using solution 1.	
 Using pure phase assemblage 1.	
 Using kinetics 1.	

From b0491191e773d3b017a2a626ba26a8c7259a6a5c Mon Sep 17 00:00:00 2001
From: "Charlton, Scott R." <charlton@usgs.gov>
Date: Fri, 10 Jan 2025 12:23:44 -0700
Subject: [PATCH 281/384] Updated cran artifacts

---
 .github/workflows/cmake.yml | 6 ++++--
 1 file changed, 4 insertions(+), 2 deletions(-)

diff --git a/.github/workflows/cmake.yml b/.github/workflows/cmake.yml
index 17d5f940..a8fcbe56 100644
--- a/.github/workflows/cmake.yml
+++ b/.github/workflows/cmake.yml
@@ -297,8 +297,10 @@ jobs:
       - uses: actions/upload-artifact@v4
         if: matrix.config.os == 'ubuntu-latest' && matrix.config.r == 'release'
         with:
-          name: cran
-          path: ${{ github.workspace }}/R/phreeqc/check/phreeqc_*.tar.gz
+          name: cran-${{ github.run_number }}
+          path: |
+            R/phreeqc/check/phreeqc_*.tar.gz
+            R/phreeqc/check/phreeqc.Rcheck/00check.log
 
 
   # r-build:

From 3cf80a8adfb6e46aef2034c692d5d80b0e65b8aa Mon Sep 17 00:00:00 2001
From: David Parkhurst <dlparkhurst@gmail.com>
Date: Wed, 12 Feb 2025 21:48:14 -0700
Subject: [PATCH 282/384] Added simela.dat-from Peter de Moel. Fixed bug in
 write_raw/read_raw GasComp, order of options

---
 CMakeLists.txt |    1 +
 Makefile.am    |    1 +
 stimela.dat    | 2129 ++++++++++++++++++++++++++++++++++++++++++++++++
 3 files changed, 2131 insertions(+)
 create mode 100644 stimela.dat

diff --git a/CMakeLists.txt b/CMakeLists.txt
index 75d594f5..113817fb 100644
--- a/CMakeLists.txt
+++ b/CMakeLists.txt
@@ -16,6 +16,7 @@ set(phreeqc_DATABASE
   phreeqc.dat
   pitzer.dat
   sit.dat
+  stimela.dat
   Tipping_Hurley.dat
   wateq4f.dat
 )
diff --git a/Makefile.am b/Makefile.am
index abe19d83..df221e25 100644
--- a/Makefile.am
+++ b/Makefile.am
@@ -24,5 +24,6 @@ DATABASE=\
 	phreeqc.dat\
 	pitzer.dat\
 	sit.dat\
+	stimela.dat\
 	Tipping_Hurley.dat\
 	wateq4f.dat
diff --git a/stimela.dat b/stimela.dat
new file mode 100644
index 00000000..7b06dca3
--- /dev/null
+++ b/stimela.dat
@@ -0,0 +1,2129 @@
+#  stimela.dat (version 3.8.6)						(stimela version of phreeqc.dat)						
+#  under development by Peter de Moel (Omnisys) for Stimela platform at Delft University of Technology												
+#  based on: phreeqc.dat (file date 2025-01-07, in IPhreeqcCOM-3.8.6-17100-x64.msi)												
+#  Stimela is focussed on modelling for water and waste water treatment												
+#  Further info on using PHREEQC for water treatment, and PHREEQC in Excel can be found on https://ac4e.omnisys.nl/
+												
+#  list of modifications: 												
+#  - added Amm (with master species AmmH+) as used in amm.dat for redox-uncoupled NH3 (for using Tony Appelo's input files)												
+#  - added [N-3] (with master species [N-3]H4+) as alternative for redox-uncoupled Amm (for readable chemical formula)												
+#  - added [Fe+2], [Mn+2] and [N+3] (with master species [Fe+2]+2 , [Mn+2]+2 and [N+3]O2-) for redox-uncoupled Fe+2, Mn+2 and NO2-												
+#  - added [C-4] and [S-2] (with master species [C-4]H4 and H2[S-2]) as alternatives for redox-uncoupled Mtg and Sg)												
+#  - added solid Vaterite (CaCO3) (included in Standard Methods 2330 (2010))												
+#  - unchanged analytic for solid Calcite (phreeqc 3.7.0. introduced modified version, deviated from Standard Methods 2330 - 2016)												
+#  - modified values for element_gfw according to Abridged Standard Atomic Weights from TSAW 2013 (CIAAW/IUPAC) (https://www.ciaaw.org/abridged-atomic-weights.htm)												
+#  end of list of modifications 												
+												
+# File 1 = C:\GitPrograms\phreeqc3-1\database\phreeqc.dat, 22/05/2024  19:38, 1948 lines, 55817 bytes, md5=78b3659799b73ddca128328b6ee7533b												
+# Created 22 May 2024 19:55:37												
+# C:\3rdParty\lsp\lsp.exe -f2 -k=asis -ts phreeqc.dat												
+												
+# phreeqc.dat for calculating temperature and pressure dependence of reactions, and the specific conductance and viscosity of the solution. Based on:												
+#   diffusion coefficients and molal volumina of aqueous species, solubility and volume of minerals, and critical temperatures and pressures of gases in Peng-Robinson's EOS.												
+# Details are given at the end of this file.												
+												
+SOLUTION_MASTER_SPECIES												
+#							Modified acc. TSAW			calculated
+#element	species		alk	gfw_formula	element_gfw	# phreeqc.dat (if modified)			
+#												
+H		H+		-1	H		1.0080		1.008			1,008
+H(0)		H2		0	H							
+H(1)		H+		-1	0							
+E		e-		0	0.0		0					
+O		H2O		0	O		15.999		# 16			15,999
+O(0)		O2		0	O							
+O(-2)		H2O		0	0							
+Ca		Ca+2		0	Ca		40.078		# 40.08			40,078
+Mg		Mg+2		0	Mg		24.305		# 24.312			
+Na		Na+		0	Na		22.990		# 22.9898			
+K		K+		0	K		39.098		# 39.102			
+Fe		Fe+2		0	Fe		55.845		# 55.847			
+Fe(+2)		Fe+2		0	Fe							
+Fe(+3)		Fe+3		-2	Fe							
+Mn		Mn+2		0	Mn		54.938					
+Mn(+2)		Mn+2		0	Mn							
+Mn(+3)		Mn+3		0	Mn							
+Al		Al+3		0	Al		26.982		# 26.9815			
+Ba		Ba+2		0	Ba		137.33		# 137.34			
+Sr		Sr+2		0	Sr		87.62					
+Si		H4SiO4		0	SiO2		28.085		# 28.0843			
+Cl		Cl-		0	Cl		35.45		# 35.453			
+C		CO3-2		2	HCO3		12.011		# 12.0111		12,011
+C(+4)		CO3-2		2	HCO3							
+C(-4)		CH4		0	CH4							
+Alkalinity	CO3-2		1	Ca0.5(CO3)0.5	50.043		# 50.05			50,043
+S		SO4-2		0	SO4		32.06		# 32.064		32,06
+S(6)		SO4-2		0	SO4							
+S(-2)		HS-		1	S							
+N		NO3-		0	N		14.007		# 14.0067		14,007
+N(+5)		NO3-		0	N							
+N(+3)		NO2-		0	N							
+N(0)		N2		0	N							
+N(-3)		NH4+		0	N				# 14.0067			
+# begin modification stimela.dat 												
+# uncommented Amm definitions 												
+Amm		AmmH+		0	AmmH		17.031		#			17,031
+# end modification stimela.dat												
+B		H3BO3		0	B		10.81					
+P		PO4-3		2	P		30.974		# 30.9738			
+F		F-		0	F		18.998		# 18.9984			
+Li		Li+		0	Li		6.94		# 6.939			
+Br		Br-		0	Br		79.904					
+Zn		Zn+2		0	Zn		65.38		# 65.37			
+Cd		Cd+2		0	Cd		112.41		# 112.4			
+Pb		Pb+2		0	Pb		207.2		# 207.19			
+Cu		Cu+2		0	Cu		63.546					
+Cu(+2)		Cu+2		0	Cu							
+Cu(+1)		Cu+1		0	Cu							
+# redox-uncoupled gases												
+Hdg		Hdg		0	Hdg		2.016		#			H2  gas	2,016
+Oxg		Oxg		0	Oxg		31.998		# 32			O2  gas	31,998
+Mtg		Mtg		0	Mtg		16.043		# 16.032		CH4 gas	16,043
+Sg		H2Sg		0	H2Sg		34.076		# 34.064		H2S gas	34,076
+Ntg		Ntg		0	Ntg		28.014		# 28.0134		N2  gas	28,014
+# begin modification stimela.dat 												
+# added redox-uncoupled (inert) elements: [Fe+2], [Mn+2] and [N+3]												
+[Fe+2]		[Fe+2]+2	0	Fe		55.845					
+[Mn+2]		[Mn+2]+2	0	Mn		54.938					
+[N+3]		[N+3]O2-	0	N		14.007					
+# redox_uncoupled elements Amm (NH3), Mtg (CH4) and Sg (H2S) are not readable chemical formula												
+# replaced with uniform notation for redox-uncoupled (inert) elements: [N-3], [C-4] and [S-2]												
+[N-3]		[N-3]H4+	0	NH4		14.007		# Amm = [N-3]H3 			
+[C-4]		[C-4]H4		0	CH4		12.011		# Mtg = [C-4]H4			
+[S-2]		H2[S-2]		0	H2S		32.06		# Sg  = [S-2]			
+# uniform notation omitted for Oxg (O2), Hdg (H2) and Ntg (N2), to limit modifications from phreeqc.dat   												
+# end modification stimela.dat												
+SOLUTION_SPECIES												
+H+ = H+												
+	-gamma 9 0											
+	-viscosity 9.35e-2 -8.31e-2 2.487e-2 4.49e-4 2.01e-2 1.57 # for viscosity parameters see ref. 4											
+	-dw 9.31e-9 838 6.96 -2.285 0.206 24.01 0											
+	# Dw(25 C) dw_T a    a2    visc  a3    a_v_dif											
+	# Dw(TK) = 9.31e-9 * exp(838 / TK - 838 / 298.15) * viscos_0_25 / viscos_0_tc											
+	# a = DH ion size, a2 = exponent, visc = viscosity exponent, a3(H+) = 24.01 = new dw calculation from A.D. 2024, a_v_dif = exponent in (viscos_0_tc / viscos)^a_v_dif for tracer diffusion.											
+												
+	# For SC, Dw(TK) *=  (viscos_0_tc / viscos)^visc (visc = 0.206 for H+)											
+	# a3 > 5 or a3 = 0 or not defined ? ka = DH_B * a * (1 + (vm - v0))^a2 * mu^0.5, in Onsager-Falkenhagen eqn. (For H+, the reference ion, vm = v0 = 0, a *= (1 + mu)^a2.)											
+	# a3 = -10 ? ka = DH_B * a * mu^a2  (Define a3 = -10, not used in this database.) (a3 = 24.01 for H+, a flag.)											
+	# -3 < a3 < 4 ? ka = DH_B * a2 * mu^0.5 / (1 + mu^a3), Appelo, 2017: Dw(I) = Dw(TK) * exp(-a * DH_A * z * sqrt_mu / (1 + ka)) (Sr+2 in this database)											
+												
+	# If a_v_dif <> 0, Dw(TK) *= (viscos_0_tc / viscos)^a_v_dif in TRANSPORT.											
+e- = e-												
+H2O = H2O												
+	-dw 2.299e-9 -254											
+	# H2O + 0.01e- = H2O-0.01; -log_k -9 # aids convergence											
+Li+ = Li+												
+	-gamma 6 0 # The apparent volume parameters are defined in ref. 1 & 2											
+	-Vm -0.419 -0.069 13.16 -2.78 0.416 0 0.296 -12.4 -2.74e-3 1.26 # ref. 2 and Ellis, 1968, J. Chem. Soc. A, 1138											
+	-viscosity 0.162 -2.45e-2 3.73e-2 9.7e-4 8.1e-4 2.087 # < 10 M LiCl											
+	-dw 1.03e-9 -14 4.03 0.8341 1.679											
+Na+ = Na+												
+	-gamma 4 0.075											
+	-gamma 4.08 0.082 # halite solubility											
+	-Vm 2.28 -4.38 -4.1 -0.586 0.09 4 0.3 52 -3.33e-3 0.566											
+	# -Vm   2.28  -4.38  -4.1  -0.586  0.09  4  0.3  52  -3.33e-3  0.45 # for densities (rho) when I > 3.											
+	-viscosity 0.1387 -8.66e-2 1.25e-2 1.45e-2 7.5e-3 1.062											
+	-dw 1.33e-9 75 3.627 0 0.7037											
+K+ = K+												
+	-gamma 3.5 0.015											
+	-Vm 3.322 -1.473 6.534 -2.712 9.06e-2 3.5 0 29.7 0 1											
+	-viscosity 0.116 -0.191 1.52e-2 1.4e-2 2.59e-2 0.9028											
+	-dw 1.96e-9 254 3.484 0 0.1964											
+Mg+2 = Mg+2												
+	-gamma 5.5 0.2											
+	-Vm -1.41 -8.6 11.13 -2.39 1.332 5.5 1.29 -32.9 -5.86e-3 1											
+	-viscosity 0.426 0 0 1.66e-3 4.32e-3 2.461											
+	-dw 0.705e-9 -4 5.569 0 1.047											
+Ca+2 = Ca+2												
+	-gamma 5 0.165											
+	-Vm -0.3456 -7.252 6.149 -2.479 1.239 5 1.6 -57.1 -6.12e-3 1											
+	-viscosity 0.359 -0.158 4.2e-2 1.5e-3 8.04e-3 2.3 # ref. 4, CaCl2 < 6 M											
+	-dw 0.792e-9 34 5.411 0 1.046											
+Sr+2 = Sr+2												
+	-gamma 5.26 0.121											
+	-Vm -1.57e-2 -10.15 10.18 -2.36 0.86 5.26 0.859 -27 -4.1e-3 1.97											
+	-viscosity 0.472 -0.252 5.51e-3 3.67e-3 0 1.876											
+	-dw 0.794e-9 149 0.805 1.961 1e-9 0.7876											
+Ba+2 = Ba+2												
+	-gamma 5 0											
+	-gamma 4 0.153 # Barite solubility											
+	-Vm 2.063 -10.06 1.9534 -2.36 0.4218 5 1.58 -12.03 -8.35e-3 1											
+	-viscosity 0.338 -0.227 1.39e-2 3.07e-2 0 0.768											
+	-dw 0.848e-9 174 10.53 0 3											
+Fe+2 = Fe+2												
+	-gamma 6 0											
+	-Vm -0.3255 -9.687 1.536 -2.379 0.3033 6 -4.21e-2 39.7 0 1											
+	-dw 0.719e-9											
+Mn+2 = Mn+2												
+	-gamma 6 0											
+	-Vm -1.1 -8.03 4.08 -2.45 1.4 6 8.07 0 -1.51e-2 0.118											
+	-dw 0.688e-9											
+Al+3 = Al+3												
+	-gamma 9 0											
+	-Vm -2.28 -17.1 10.9 -2.07 2.87 9 0 0 5.5e-3 1 # ref. 2 and Barta and Hepler, 1986, Can. J.C. 64, 353											
+	-dw 0.559e-9											
+H4SiO4 = H4SiO4												
+	-Vm 10.5 1.7 20 -2.7 0.1291 # supcrt  2*H2O in a1											
+	-dw 1.1e-9											
+Cl- = Cl-												
+	-gamma 3.5 0.015											
+	-gamma 3.63 0.017 # cf. pitzer.dat											
+	-Vm 4.465 4.801 4.325 -2.847 1.748 0 -0.331 20.16 0 1											
+	-viscosity 0 0 0 0 0 0 1 # the reference solute											
+	-dw 2.033e-9 216 3.16 0.2071 0.7432											
+CO3-2 = CO3-2												
+	-gamma 5.4 0											
+	-Vm 6.09 -2.78 -0.405 -5.3 5.02 0 0.169 101 -1.38e-2 0.9316											
+	-viscosity -0.5 0.6521 5.44e-3 1.06e-3 -2.18e-2 1.208 -2.147											
+	-dw 0.955e-9 -103 2.246 7.13e-2 0.3686											
+SO4-2 = SO4-2												
+	-gamma 5 -0.04											
+	-Vm -7.77 43.17 176 -51.45 3.794 0 42.99 -541 -0.145 0.45 # with analytical_expressions for log K of NaSO4-, KSO4- & MgSO4, 0 - 200 oC											
+	-viscosity -0.3 0.501 2.57e-3 0.195 3.14e-2 2.015 0.605											
+	-dw 1.07e-9 -114 17 6.02e-2 4.94e-2											
+NO3- = NO3-												
+	-gamma 3 0											
+	-Vm 6.32 6.78 0 -3.06 0.346 0 0.93 0 -0.012 1											
+	-viscosity 8.37e-2 -0.458 1.54e-2 0.34 1.79e-2 5.02e-2 0.7381											
+	-dw 1.9e-9 104 1.11											
+# begin modification stimela.dat 												
+# uncommented Amm definitions 												
+AmmH+ = AmmH+												
+	-gamma 2.5 0											
+	-Vm 5.35 2.345 3.72 -2.88 1.55 2.5 -4.54 217 2.344e-2 0.569											
+	-viscosity 9.9e-2 -0.159 1.36e-2 6.51e-3 3.21e-2 0.972											
+	-dw 1.98e-9 203 1.47 2.644 6.81e-2											
+# added [N-3]H4+, [N+3]O2-, [Fe+2]+2 and [Mn+2]+2												
+[N-3]H4+ = [N-3]H4+												
+	-gamma 2.5 0											
+	-Vm 5.35 2.345 3.72 -2.88 1.55 2.5 -4.54 217 2.344e-2 0.569											
+	-viscosity 9.9e-2 -0.159 1.36e-2 6.51e-3 3.21e-2 0.972											
+	-dw 1.98e-9 203 1.47 2.644 6.81e-2											
+[N+3]O2- = [N+3]O2-												
+	-gamma 3 0											
+	-Vm 5.5864 5.859 3.4472 -3.0212 1.1847 # supcrt											
+	-dw 1.91e-9											
+[Fe+2]+2 = [Fe+2]+2												
+	-gamma 6 0											
+	-Vm -0.3255 -9.687 1.536 -2.379 0.3033 6 -4.21e-2 39.7 0 1											
+	-dw 0.719e-9											
+[Mn+2]+2 = [Mn+2]+2												
+	-gamma 6 0											
+	-Vm -1.1 -8.03 4.08 -2.45 1.4 6 8.07 0 -1.51e-2 0.118											
+	-dw 0.688e-9											
+# end modification stimela.dat												
+H3BO3 = H3BO3												
+	-Vm 7.0643 8.8547 3.5844 -3.1451 -0.2 # supcrt											
+	-dw 1.1e-9											
+PO4-3 = PO4-3												
+	-gamma 4 0											
+	-Vm 1.24 -9.07 9.31 -2.4 5.61 0 0 0 -1.41e-2 1											
+	-dw 0.612e-9											
+F- = F-												
+	-gamma 3.5 0											
+	-Vm 0.928 1.36 6.27 -2.84 1.84 0 0 -0.318 0 1											
+	-viscosity 0 2.85e-2 1.35e-2 6.11e-2 4.38e-3 1.384 0.586											
+	-dw 1.46e-9 -36 4.352											
+Br- = Br-												
+	-gamma 3 0											
+	-Vm 6.72 2.85 4.21 -3.14 1.38 0 -9.56e-2 7.08 -1.56e-3 1											
+	-viscosity -6.98e-2 -0.141 1.78e-2 0.159 7.76e-3 6.25e-2 0.859											
+	-dw 2.09e-9 208 3.5 0 0.5737											
+Zn+2 = Zn+2												
+	-gamma 5 0											
+	-Vm -1.96 -10.4 14.3 -2.35 1.46 5 -1.43 24 1.67e-2 1.11											
+	-dw 0.715e-9											
+Cd+2 = Cd+2												
+	-Vm 1.63 -10.7 1.01 -2.34 1.47 5 0 0 0 1											
+	-dw 0.717e-9											
+Pb+2 = Pb+2												
+	-Vm -0.0051 -7.7939 8.8134 -2.4568 1.0788 4.5 # supcrt											
+	-dw 0.945e-9											
+Cu+2 = Cu+2												
+	-gamma 6 0											
+	-Vm -1.13 -10.5 7.29 -2.35 1.61 6 9.78e-2 0 3.42e-3 1											
+	-dw 0.733e-9											
+# redox-uncoupled gases												
+Hdg = Hdg # H2												
+	-Vm 6.52 0.78 0.12 # supcrt											
+	-dw 5.13e-9											
+Oxg = Oxg # O2												
+	-Vm 5.7889 6.3536 3.2528 -3.0417 -0.3943 # supcrt											
+	-dw 2.35e-9											
+Mtg = Mtg # CH4												
+	-Vm 9.01 -1.11 0 -1.85 -1.5 # Hnedkovsky et al., 1996, JCT 28, 125											
+	-dw 1.85e-9											
+Ntg = Ntg # N2												
+	-Vm 7 # Pray et al., 1952, IEC 44 1146											
+	-dw 1.96e-9 -90 # Cadogan et al. 2014, JCED 59, 519											
+H2Sg = H2Sg # H2S												
+	-Vm 1.39 28.3 0 -7.22 -0.59 # Hnedkovsky et al., 1996, JCT 28, 125											
+	-dw 2.1e-9											
+# begin modification stimela.dat 												
+[C-4]H4 = [C-4]H4 # CH4												
+	-Vm 9.01 -1.11 0 -1.85 -1.5 # Hnedkovsky et al., 1996, JCT 28, 125											
+	-dw 1.85e-9											
+H2[S-2] = H2[S-2] # H2S												
+	-Vm 1.39 28.3 0 -7.22 -0.59 # Hnedkovsky et al., 1996, JCT 28, 125											
+	-dw 2.1e-9											
+# end modification stimela.dat												
+# aqueous species												
+H2O = OH- + H+												
+	-analytic 293.29227 0.1360833 -10576.913 -123.73158 0 -6.996455e-5											
+	-gamma 3.5 0											
+	-Vm -9.66 28.5 80 -22.9 1.89 0 1.09 0 0 1											
+	-viscosity -2.26e-2 0.106 2.184e-2  -3.2e-3 0 0.4082 -1.634 # < 5 M Li,Na,KOH											
+	-dw 5.27e-9 478 0.8695											
+2 H2O = O2 + 4 H+ + 4 e-												
+	-log_k -86.08											
+	-delta_h 134.79 kcal											
+	-Vm 5.7889 6.3536 3.2528 -3.0417 -0.3943 # supcrt											
+	-dw 2.35e-9											
+2 H+ + 2 e- = H2												
+	-log_k -3.15											
+	-delta_h -1.759 kcal											
+	-Vm 6.52 0.78 0.12 # supcrt											
+	-dw 5.13e-9											
+H+ + Cl- = HCl												
+	-log_k -0.5											
+	-analytical_expression 0.334 -2.684e-3 1.015 # from Pitzer.dat, up to 15 M HCl, 0 - 50°C											
+	-gamma 0 0.4256											
+	-viscosity 0.921 -0.765 8.32e-3 8.25e-4 2.53e-3 4.223											
+CO3-2 + H+ = HCO3-												
+	-log_k 10.329;  -delta_h -3.561 kcal											
+	-analytic 107.8871 0.03252849 -5151.79 -38.92561 563713.9											
+	-gamma 5.4 0											
+	-Vm 10.26 -2.92 -12.58 -0.241 2.23 0 -5.49 320 2.83e-2 1.144											
+	-viscosity -0.6 1.366 -1.216e-2 0e-2 3.139e-2 -1.135 1.253											
+	-dw 1.18e-9 -190 11.386											
+CO3-2 + 2 H+ = CO2 + H2O												
+	-log_k 16.681											
+	-delta_h -5.738 kcal											
+	-analytic 464.1965 0.09344813 -26986.16 -165.75951 2248628.9											
+	-Vm 7.29 0.92 2.07 -1.23 -1.6 # McBride et al. 2015, JCED 60, 171											
+	-gamma 0 0.066 # Rumpf et al. 1994, J. Sol. Chem. 23, 431											
+	-viscosity 6.8e-3 9.03e-2 3.27e-2 0 0 0 0.18											
+	-dw 1.92e-9 -120 # TK dependence from Cadogan et al. 2014, , JCED 59, 519											
+2 CO2 = (CO2)2 # activity correction for CO2 solubility at high P, T												
+	-log_k -1.8											
+	-analytical_expression 8.68 -0.0103 -2190											
+	-Vm 14.58 1.84 4.14 -2.46 -3.2											
+	-viscosity 1.36e-2 0.1806 3.27e-2 0 0 0 0.36											
+	-dw 1.92e-9 -120 # TK dependence from Cadogan et al. 2014, , JCED 59, 519											
+CO3-2 + 10 H+ + 8 e- = CH4 + 3 H2O												
+	-log_k 41.071											
+	-delta_h -61.039 kcal											
+	-Vm 9.01 -1.11 0 -1.85 -1.5 # Hnedkovsky et al., 1996, JCT 28, 125											
+	-dw 1.85e-9											
+SO4-2 + H+ = HSO4-												
+	-log_k 1.988;  -delta_h 3.85 kcal											
+	-analytic -56.889 0.006473 2307.9 19.8858											
+	-Vm 8.2 9.259 2.1108 -3.1618 1.1748 0 -0.3 15 0 1											
+	-viscosity 0.5 -6.97e-2 6.07e-2 1e-5 -0.1333 0.4865 0.7987											
+	-dw 1.22e-9 1000 15 2.861											
+HS- = S-2 + H+												
+	-log_k -12.918											
+	-delta_h 12.1 kcal											
+	-gamma 5 0											
+	-dw 0.731e-9											
+SO4-2 + 9 H+ + 8 e- = HS- + 4 H2O												
+	-log_k 33.65											
+	-delta_h -60.14 kcal											
+	-gamma 3.5 0											
+	-Vm 5.0119 4.9799 3.4765 -2.9849 1.441 # supcrt											
+	-dw 1.73e-9											
+HS- + H+ = H2S												
+	-log_k 6.994; -delta_h -5.3 kcal											
+	-analytical -11.17 0.02386 3279											
+	-Vm 1.39 28.3 0 -7.22 -0.59 # Hnedkovsky et al., 1996, JCT 28, 125											
+	-dw 2.1e-9											
+2 H2S = (H2S)2 # activity correction for H2S solubility at high P, T												
+	-analytical_expression 10.227 -0.01384 -2200											
+	-Vm 36.41 -71.95 0 0 2.58											
+	-dw 2.1e-9											
+H2Sg = HSg- + H+												
+	-log_k -6.994; -delta_h 5.3 kcal											
+	-analytical_expression 11.17 -0.02386 -3279											
+	-gamma 3.5 0											
+	-Vm 5.0119 4.9799 3.4765 -2.9849 1.441 # supcrt											
+	-dw 1.73e-9											
+2 H2Sg = (H2Sg)2 # activity correction for H2S solubility at high P, T												
+	-analytical_expression 10.227 -0.01384 -2200											
+	-Vm 36.41 -71.95 0 0 2.58											
+	-dw 2.1e-9											
+# begin modification stimela.dat 												
+H2[S-2] = H[S-2]- + H+												
+	-log_k -6.994; -delta_h 5.3 kcal											
+	-analytical_expression 11.17 -0.02386 -3279											
+	-gamma 3.5 0											
+	-Vm 5.0119 4.9799 3.4765 -2.9849 1.441 # supcrt											
+	-dw 1.73e-9	1.73e-9										
+2 H2[S-2] = (H2[S-2])2 # activity correction for H2S solubility at high P, T												
+	-analytical_expression 10.227 -0.01384 -2200											
+	-Vm 36.41 -71.95 0 0 2.58											
+	-dw 2.1e-9											
+# end modification stimela.dat												
+NO3- + 2 H+ + 2 e- = NO2- + H2O												
+	-log_k 28.57											
+	-delta_h -43.76 kcal											
+	-gamma 3 0											
+	-Vm 5.5864 5.859 3.4472 -3.0212 1.1847 # supcrt											
+	-dw 1.91e-9											
+2 NO3- + 12 H+ + 10 e- = N2 + 6 H2O												
+	-log_k 207.08											
+	-delta_h -312.13 kcal											
+	-Vm 7 # Pray et al., 1952, IEC 44 1146											
+	-dw 1.96e-9 -90 # Cadogan et al. 2014, JCED 59, 519											
+NO3- + 10 H+ + 8 e- = NH4+ + 3 H2O												
+	-log_k 119.077											
+	-delta_h -187.055 kcal											
+	-gamma 2.5 0											
+	-Vm 5.35 2.345 3.72 -2.88 1.55 2.5 -4.54 217 2.344e-2 0.569											
+	-viscosity 9.9e-2 -0.159 1.36e-2 6.51e-3 3.21e-2 0.972											
+	-dw 1.98e-9 203 1.47 2.644 6.81e-2											
+# begin modification stimela.dat 												
+# uncommented Amm definitions 												
+AmmH+ = Amm + H+												
+	-log_k -9.252											
+	-delta_h 12.48 kcal											
+	-analytic 0.6322 -0.001225 -2835.76											
+	-Vm 6.69 2.8 3.58 -2.88 1.43											
+	-viscosity 0.08 0 0 7.82e-3 -0.134 -0.986											
+	-dw 2.28e-9											
+# definition [N-3]H3 												
+[N-3]H4+ = [N-3]H3 + H+												
+	-log_k -9.252											
+	-delta_h 12.48 kcal											
+	-analytic 0.6322 -0.001225 -2835.76											
+	-Vm 6.69 2.8 3.58 -2.88 1.43											
+	-viscosity 0.08 0 0 7.82e-3 -0.134 -0.986											
+	-dw 2.28e-9											
+# end modification stimela.dat												
+NH4+ = NH3 + H+												
+	-log_k -9.252											
+	-delta_h 12.48 kcal											
+	-analytic 0.6322 -0.001225 -2835.76											
+	-Vm 6.69 2.8 3.58 -2.88 1.43											
+	-viscosity 0.08 0 0 7.82e-3 -0.134 -0.986											
+	-dw 2.28e-9											
+# begin modification stimela.dat 												
+# uncommented Amm definitions 												
+AmmH+ + SO4-2 = AmmHSO4-												
+	-gamma 2.08 -0.0416											
+	-log_k	1.211; -delta_h 8.56 kJ										
+	-Vm -8.78 0 -36.09 0 -8.60 0 87.62 0 -0.3123 0.1172											
+	-viscosity 0 0.116 -8.6e-3 0.159 -9.3e-3 0.522 0.627											
+	-dw 0.9e-9 100 2.1 2 0											
+# definition [N-3]H4SO4- 												
+[N-3]H4+ + SO4-2 = [N-3]H4SO4-												
+	-gamma 2.08 -0.0416											
+	-log_k	1.211; -delta_h 8.56 kJ										
+	-Vm -8.78 0 -36.09 0 -8.60 0 87.62 0 -0.3123 0.1172											
+	-viscosity 0 0.116 -8.6e-3 0.159 -9.3e-3 0.522 0.627											
+	-dw 0.9e-9 100 2.1 2 0											
+# end modification stimela.dat												
+NH4+ + SO4-2 = NH4SO4-												
+	-gamma 2.08 -0.0416											
+	-log_k	1.211; -delta_h 8.56 kJ										
+	-Vm -8.78 0 -36.09 0 -8.60 0 87.62 0 -0.3123 0.1172											
+	-viscosity 0 0.116 -8.6e-3 0.159 -9.3e-3 0.522 0.627											
+	-dw 0.9e-9 100 2.1 2 0											
+H3BO3 = H2BO3- + H+												
+	-log_k -9.24											
+	-delta_h 3.224 kcal											
+H3BO3 + F- = BF(OH)3-												
+	-log_k -0.4											
+	-delta_h 1.85 kcal											
+H3BO3 + 2 F- + H+ = BF2(OH)2- + H2O												
+	-log_k 7.63											
+	-delta_h 1.618 kcal											
+H3BO3 + 2 H+ + 3 F- = BF3OH- + 2 H2O												
+	-log_k 13.67											
+	-delta_h -1.614 kcal											
+H3BO3 + 3 H+ + 4 F- = BF4- + 3 H2O												
+	-log_k 20.28											
+	-delta_h -1.846 kcal											
+PO4-3 + H+ = HPO4-2												
+	-log_k 12.346											
+	-delta_h -3.53 kcal											
+	-gamma 5 0											
+	-dw 0.69e-9											
+	-Vm 3.52 1.09 8.39 -2.82 3.34 0 0 0 0 1											
+PO4-3 + 2 H+ = H2PO4-												
+	-log_k 19.553											
+	-delta_h -4.52 kcal											
+	-gamma 5.4 0											
+	-Vm 5.58 8.06 12.2 -3.11 1.3 0 0 0 1.62e-2 1											
+	-dw 0.846e-9											
+PO4-3 + 3 H+ = H3PO4												
+	log_k 21.721 # log_k and delta_h from minteq.v4.dat, NIST46.3											
+	delta_h -10.1 kJ											
+	-Vm 7.47 12.4 6.29 -3.29 0											
+H+ + F- = HF												
+	-log_k 3.18											
+	-delta_h 3.18 kcal											
+	-analytic -2.033 0.012645 429.01											
+	-Vm 3.4753 .7042 5.4732 -2.8081 -.0007 # supcrt											
+H+ + 2 F- = HF2-												
+	-log_k 3.76											
+	-delta_h 4.55 kcal											
+	-Vm 5.2263 4.9797 3.7928 -2.9849 1.2934 # supcrt											
+Ca+2 + H2O = CaOH+ + H+												
+	-log_k -12.78											
+Ca+2 + CO3-2 = CaCO3												
+	-log_k 3.224; -delta_h 3.545 kcal											
+	-analytic -1228.732 -0.29944 35512.75 485.818											
+	-dw 4.46e-10 # complexes: calc'd with the Pikal formula											
+	-Vm -.243 -8.3748 9.0417 -2.4328 -.03 # supcrt											
+Ca+2 + CO3-2 + H+ = CaHCO3+												
+	-log_k 10.91; -delta_h 4.38 kcal											
+	-analytic -6.009 3.377e-2 2044											
+	-gamma 6 0											
+	-Vm 30.19 .01 5.75 -2.78 .308 5.4											
+	-dw 5.06e-10											
+Ca+2 + SO4-2 = CaSO4												
+	-log_k 2.25											
+	-delta_h 1.325 kcal											
+	-dw 4.71e-10											
+	-Vm 2.791 -.9666 6.13 -2.739 -.001 # supcrt											
+Ca+2 + HSO4- = CaHSO4+												
+	-log_k 1.08											
+Ca+2 + PO4-3 = CaPO4-												
+	-log_k 6.459											
+	-delta_h 3.1 kcal											
+	-gamma 5.4 0											
+Ca+2 + HPO4-2 = CaHPO4												
+	-log_k 2.739											
+	-delta_h 3.3 kcal											
+Ca+2 + H2PO4- = CaH2PO4+												
+	-log_k 1.408											
+	-delta_h 3.4 kcal											
+	-gamma 5.4 0											
+# Ca+2 + F- = CaF+												
+	# -log_k 0.94											
+	# -delta_h 4.120 kcal											
+	# -gamma 5.5  0.0											
+	# -Vm   .9846  -5.3773  7.8635  -2.5567  .6911 5.5 # supcrt											
+Mg+2 + H2O = MgOH+ + H+												
+	-log_k -11.44											
+	-delta_h 15.952 kcal											
+	-gamma 6.5 0											
+Mg+2 + CO3-2 = MgCO3												
+	-log_k 2.98											
+	-delta_h 2.713 kcal											
+	-analytic 0.991 0.00667											
+	-Vm -0.5837 -9.2067 9.3687 -2.3984 -.03 # supcrt											
+	-dw 4.21e-10											
+Mg+2 + H+ + CO3-2 = MgHCO3+												
+	-log_k 11.399											
+	-delta_h -2.771 kcal											
+	-analytic 48.6721 0.03252849 -2614.335 -18.00263 563713.9											
+	-gamma 4 0											
+	-Vm 2.7171 -1.1469 6.2008 -2.7316 .5985 4 # supcrt											
+	-dw 4.78e-10											
+Mg+2 + SO4-2 = MgSO4												
+	-gamma 0 0.2											
+	-log_k 2.42; -delta_h 19 kJ											
+	-analytical_expression 0 9.64e-3 -136 # mean salt gamma from Pitzer.dat and epsomite/hexahydrite/kieserite solubilities, 0 - 200 oC											
+	-Vm 8.65 -10.21 29.58 -18.6 1.061											
+	-viscosity 0.318 -5.4e-4 -3.42e-2 0.708 3.7e-3 0.696											
+	-dw 4.45e-10											
+SO4-2 + MgSO4 = Mg(SO4)2-2												
+	-gamma 7 0.047											
+	-log_k 0.52; -delta_h -13.6 kJ											
+	-analytical_expression 0 -1.51e-3 0 0 8.604e4 # mean salt gamma from Pitzer.dat and epsomite/hexahydrite/kieserite solubilities, 0 - 200 oC											
+	-Vm -8.14 -62.2 -15.96 3.29 -3.01 0 150 0 0.153 3.79e-2											
+	-viscosity -0.169 5e-4 -5.69e-2 0.11 2.03e-3 2.027 -1e-3											
+	-dw 0.845e-9 -200 8 0 0.965											
+Mg+2 + PO4-3 = MgPO4-												
+	-log_k 6.589											
+	-delta_h 3.1 kcal											
+	-gamma 5.4 0											
+Mg+2 + HPO4-2 = MgHPO4												
+	-log_k 2.87											
+	-delta_h 3.3 kcal											
+Mg+2 + H2PO4- = MgH2PO4+												
+	-log_k 1.513											
+	-delta_h 3.4 kcal											
+	-gamma 5.4 0											
+Mg+2 + F- = MgF+												
+	-log_k 1.82											
+	-delta_h 3.2 kcal											
+	-gamma 4.5 0											
+	-Vm .6494 -6.1958 8.1852 -2.5229 .9706 4.5 # supcrt											
+# Na+ + OH- = NaOH												
+	# -log_k -14.7 # remove this complex											
+Na+ + HCO3- = NaHCO3												
+	-log_k -0.06; -delta_h 21 kJ											
+	-gamma 0 0.2											
+	-Vm 7.95 0 0 0 0.609											
+	-viscosity -4e-2 -2.717 1.67e-5											
+	-dw 6.73e-10											
+Na+ + SO4-2 = NaSO4-												
+	-gamma 5.5 0											
+	-log_k 0.6; -delta_h -14.4 kJ											
+	-analytical_expression 255.903 0.10057 0 -1.11138e2 -8.5983e5 # mirabilite/thenardite solubilities, 0 - 200 oC											
+	-Vm 1.99 -10.78 21.88 -12.7 1.601 5 32.38 501 1.565e-2 0.2325											
+	-viscosity 0.2 -5.93e-2 -4e-4 8.46e-3 1.78e-3 2.308 -0.208											
+	-dw 1.13e-9 -23 8.5 0.392 0.521											
+Na+ + HPO4-2 = NaHPO4-												
+	-log_k 0.29											
+	-gamma 5.4 0											
+	-Vm 5.2 8.1 13 -3 0.9 0 0 1.62e-2 1											
+Na+ + F- = NaF												
+	-log_k -0.24											
+	-Vm 2.7483 -1.0708 6.1709 -2.7347 -.03 # supcrt											
+K+ + HCO3- = KHCO3												
+	-log_k -0.35;  -delta_h 12 kJ											
+	-gamma 0 9.4e-3											
+	-Vm 9.48 0 0 0 -0.542											
+	-viscosity 0.7 -1.289 9e-2											
+K+ + SO4-2 = KSO4-												
+	-gamma 5.4 0.19											
+	-log_k 0.6; -delta_h -10.4 kJ											
+	-analytical_expression -3.0246 9.986e-3 0 0 1.093e5 # arcanite solubility, 0 - 200 oC											
+	-Vm 13.48 -18.03 61.74 -19.6 2.046 5.4 -17.32 0 0.1522 1.919											
+	-viscosity -1 1.06 1e-4 -0.464 3.78e-2 0.539 -0.69											
+	-dw 0.9e-9 63 8.48 0 1.8											
+K+ + HPO4-2 = KHPO4-												
+	-log_k 0.29											
+	-gamma 5.4 0											
+	-Vm 5.4 8.1 19 -3.1 0.7 0 0 0 1.62e-2 1											
+Fe+2 + H2O = FeOH+ + H+												
+	-log_k -9.5											
+	-delta_h 13.2 kcal											
+	-gamma 5 0											
+Fe+2 + 3 H2O = Fe(OH)3- + 3 H+												
+	-log_k -31											
+	-delta_h 30.3 kcal											
+	-gamma 5 0											
+Fe+2 + Cl- = FeCl+												
+	-log_k 0.14											
+Fe+2 + CO3-2 = FeCO3												
+	-log_k 4.38											
+Fe+2 + HCO3- = FeHCO3+												
+	-log_k 2											
+Fe+2 + SO4-2 = FeSO4												
+	-log_k 2.25											
+	-delta_h 3.23 kcal											
+	-Vm -13 0 123											
+Fe+2 + HSO4- = FeHSO4+												
+	-log_k 1.08											
+Fe+2 + 2 HS- = Fe(HS)2												
+	-log_k 8.95											
+Fe+2 + 3 HS- = Fe(HS)3-												
+	-log_k 10.987											
+Fe+2 + HPO4-2 = FeHPO4												
+	-log_k 3.6											
+Fe+2 + H2PO4- = FeH2PO4+												
+	-log_k 2.7											
+	-gamma 5.4 0											
+Fe+2 + F- = FeF+												
+	-log_k 1											
+Fe+2 = Fe+3 + e-												
+	-log_k -13.02											
+	-delta_h 9.68 kcal											
+	-gamma 9 0											
+Fe+3 + H2O = FeOH+2 + H+												
+	-log_k -2.19											
+	-delta_h 10.4 kcal											
+	-gamma 5 0											
+Fe+3 + 2 H2O = Fe(OH)2+ + 2 H+												
+	-log_k -5.67											
+	-delta_h 17.1 kcal											
+	-gamma 5.4 0											
+Fe+3 + 3 H2O = Fe(OH)3 + 3 H+												
+	-log_k -12.56											
+	-delta_h 24.8 kcal											
+Fe+3 + 4 H2O = Fe(OH)4- + 4 H+												
+	-log_k -21.6											
+	-delta_h 31.9 kcal											
+	-gamma 5.4 0											
+Fe+2 + 2 H2O = Fe(OH)2 + 2 H+												
+	-log_k -20.57											
+	-delta_h 28.565 kcal											
+2 Fe+3 + 2 H2O = Fe2(OH)2+4 + 2 H+												
+	-log_k -2.95											
+	-delta_h 13.5 kcal											
+3 Fe+3 + 4 H2O = Fe3(OH)4+5 + 4 H+												
+	-log_k -6.3											
+	-delta_h 14.3 kcal											
+Fe+3 + Cl- = FeCl+2												
+	-log_k 1.48											
+	-delta_h 5.6 kcal											
+	-gamma 5 0											
+Fe+3 + 2 Cl- = FeCl2+												
+	-log_k 2.13											
+	-gamma 5 0											
+Fe+3 + 3 Cl- = FeCl3												
+	-log_k 1.13											
+Fe+3 + SO4-2 = FeSO4+												
+	-log_k 4.04											
+	-delta_h 3.91 kcal											
+	-gamma 5 0											
+Fe+3 + HSO4- = FeHSO4+2												
+	-log_k 2.48											
+Fe+3 + 2 SO4-2 = Fe(SO4)2-												
+	-log_k 5.38											
+	-delta_h 4.6 kcal											
+Fe+3 + HPO4-2 = FeHPO4+												
+	-log_k 5.43											
+	-delta_h 5.76 kcal											
+	-gamma 5 0											
+Fe+3 + H2PO4- = FeH2PO4+2												
+	-log_k 5.43											
+	-gamma 5.4 0											
+Fe+3 + F- = FeF+2												
+	-log_k 6.2											
+	-delta_h 2.7 kcal											
+	-gamma 5 0											
+Fe+3 + 2 F- = FeF2+												
+	-log_k 10.8											
+	-delta_h 4.8 kcal											
+	-gamma 5 0											
+Fe+3 + 3 F- = FeF3												
+	-log_k 14											
+	-delta_h 5.4 kcal											
+Mn+2 + H2O = MnOH+ + H+												
+	-log_k -10.59											
+	-delta_h 14.4 kcal											
+	-gamma 5 0											
+Mn+2 + 3 H2O = Mn(OH)3- + 3 H+												
+	-log_k -34.8											
+	-gamma 5 0											
+Mn+2 + Cl- = MnCl+												
+	-log_k 0.61											
+	-gamma 5 0											
+	-Vm 7.25 -1.08 -25.8 -2.73 3.99 5 0 0 0 1											
+Mn+2 + 2 Cl- = MnCl2												
+	-log_k 0.25											
+	-Vm 1e-5 0 144											
+Mn+2 + 3 Cl- = MnCl3-												
+	-log_k -0.31											
+	-gamma 5 0											
+	-Vm 11.8 0 0 0 2.4 0 0 0 3.6e-2 1											
+Mn+2 + CO3-2 = MnCO3												
+	-log_k 4.9											
+Mn+2 + HCO3- = MnHCO3+												
+	-log_k 1.95											
+	-gamma 5 0											
+Mn+2 + SO4-2 = MnSO4												
+	-log_k 2.25											
+	-delta_h 3.37 kcal											
+	-Vm -1.31 -1.83 62.3 -2.7											
+Mn+2 + 2 NO3- = Mn(NO3)2												
+	-log_k 0.6											
+	-delta_h -0.396 kcal											
+	-Vm 6.16 0 29.4 0 0.9											
+Mn+2 + F- = MnF+												
+	-log_k 0.84											
+	-gamma 5 0											
+Mn+2 = Mn+3 + e-												
+	-log_k -25.51											
+	-delta_h 25.8 kcal											
+	-gamma 9 0											
+Al+3 + H2O = AlOH+2 + H+												
+	-log_k -5											
+	-delta_h 11.49 kcal											
+	-analytic -38.253 0 -656.27 14.327											
+	-gamma 5.4 0											
+	-Vm -1.46 -11.4 10.2 -2.31 1.67 5.4 0 0 0 1 # Barta and Hepler, 1986, Can. J. Chem. 64, 353											
+Al+3 + 2 H2O = Al(OH)2+ + 2 H+												
+	-log_k -10.1											
+	-delta_h 26.9 kcal											
+	-gamma 5.4 0											
+	-analytic 88.5 0 -9391.6 -27.121											
+Al+3 + 3 H2O = Al(OH)3 + 3 H+												
+	-log_k -16.9											
+	-delta_h 39.89 kcal											
+	-analytic 226.374 0 -18247.8 -73.597											
+Al+3 + 4 H2O = Al(OH)4- + 4 H+												
+	-log_k -22.7											
+	-delta_h 42.3 kcal											
+	-analytic 51.578 0 -11168.9 -14.865											
+	-gamma 4.5 0											
+	-dw 1.04e-9 # Mackin & Aller, 1983, GCA 47, 959											
+Al+3 + SO4-2 = AlSO4+												
+	-log_k 3.5											
+	-delta_h 2.29 kcal											
+	-gamma 4.5 0											
+Al+3 + 2 SO4-2 = Al(SO4)2-												
+	-log_k 5											
+	-delta_h 3.11 kcal											
+	-gamma 4.5 0											
+Al+3 + HSO4- = AlHSO4+2												
+	-log_k 0.46											
+Al+3 + F- = AlF+2												
+	-log_k 7											
+	-delta_h 1.06 kcal											
+	-gamma 5.4 0											
+Al+3 + 2 F- = AlF2+												
+	-log_k 12.7											
+	-delta_h 1.98 kcal											
+	-gamma 5.4 0											
+Al+3 + 3 F- = AlF3												
+	-log_k 16.8											
+	-delta_h 2.16 kcal											
+Al+3 + 4 F- = AlF4-												
+	-log_k 19.4											
+	-delta_h 2.2 kcal											
+	-gamma 4.5 0											
+# Al+3 + 5 F- = AlF5-2												
+	# log_k 20.6											
+	# delta_h 1.840 kcal											
+# Al+3 + 6 F- = AlF6-3												
+	# log_k 20.6											
+	# delta_h -1.670 kcal											
+H4SiO4 = H3SiO4- + H+												
+	-log_k -9.83											
+	-delta_h 6.12 kcal											
+	-analytic -302.3724 -0.050698 15669.69 108.18466 -1119669											
+	-gamma 4 0											
+	-Vm 7.94 1.0881 5.3224 -2.824 1.4767 # supcrt + H2O in a1											
+H4SiO4 = H2SiO4-2 + 2 H+												
+	-log_k -23											
+	-delta_h 17.6 kcal											
+	-analytic -294.0184 -0.07265 11204.49 108.18466 -1119669											
+	-gamma 5.4 0											
+H4SiO4 + 4 H+ + 6 F- = SiF6-2 + 4 H2O												
+	-log_k 30.18											
+	-delta_h -16.26 kcal											
+	-gamma 5 0											
+	-Vm 8.5311 13.0492 .6211 -3.3185 2.7716 # supcrt											
+Ba+2 + H2O = BaOH+ + H+												
+	-log_k -13.47											
+	-gamma 5 0											
+Ba+2 + CO3-2 = BaCO3												
+	-log_k 2.71											
+	-delta_h 3.55 kcal											
+	-analytic 0.113 0.008721											
+	-Vm .2907 -7.0717 8.5295 -2.4867 -.03 # supcrt											
+Ba+2 + HCO3- = BaHCO3+												
+	-log_k 0.982											
+	-delta_h 5.56 kcal											
+	-analytic -3.0938 0.013669											
+Ba+2 + SO4-2 = BaSO4												
+	-log_k 2.7											
+Sr+2 + H2O = SrOH+ + H+												
+	-log_k -13.29											
+	-gamma 5 0											
+Sr+2 + CO3-2 + H+ = SrHCO3+												
+	-log_k 11.509											
+	-delta_h 2.489 kcal											
+	-analytic 104.6391 0.04739549 -5151.79 -38.92561 563713.9											
+	-gamma 5.4 0											
+Sr+2 + CO3-2 = SrCO3												
+	-log_k 2.81											
+	-delta_h 5.22 kcal											
+	-analytic -1.019 0.012826											
+	-Vm -.1787 -8.2177 8.9799 -2.4393 -.03 # supcrt											
+Sr+2 + SO4-2 = SrSO4												
+	-log_k 2.29											
+	-delta_h 2.08 kcal											
+	-Vm 6.791 -.9666 6.13 -2.739 -.001 # celestite solubility											
+Li+ + SO4-2 = LiSO4-												
+	-log_k 0.64											
+	-gamma 5 0											
+Cu+2 + e- = Cu+												
+	-log_k 2.72											
+	-delta_h 1.65 kcal											
+	-gamma 2.5 0											
+Cu+ + 2 Cl- = CuCl2-												
+	-log_k 5.5											
+	-delta_h -0.42 kcal											
+	-gamma 4 0											
+Cu+ + 3 Cl- = CuCl3-2												
+	-log_k 5.7											
+	-delta_h 0.26 kcal											
+	-gamma 5 0											
+Cu+2 + CO3-2 = CuCO3												
+	-log_k 6.73											
+Cu+2 + 2 CO3-2 = Cu(CO3)2-2												
+	-log_k 9.83											
+Cu+2 + HCO3- = CuHCO3+												
+	-log_k 2.7											
+Cu+2 + Cl- = CuCl+												
+	-log_k 0.43											
+	-delta_h 8.65 kcal											
+	-gamma 4 0											
+	-Vm -4.19 0 30.4 0 0 4 0 0 1.94e-2 1											
+Cu+2 + 2 Cl- = CuCl2												
+	-log_k 0.16											
+	-delta_h 10.56 kcal											
+	-Vm 26.8 0 -136											
+Cu+2 + 3 Cl- = CuCl3-												
+	-log_k -2.29											
+	-delta_h 13.69 kcal											
+	-gamma 4 0											
+Cu+2 + 4 Cl- = CuCl4-2												
+	-log_k -4.59											
+	-delta_h 17.78 kcal											
+	-gamma 5 0											
+Cu+2 + F- = CuF+												
+	-log_k 1.26											
+	-delta_h 1.62 kcal											
+Cu+2 + H2O = CuOH+ + H+												
+	-log_k -8											
+	-gamma 4 0											
+Cu+2 + 2 H2O = Cu(OH)2 + 2 H+												
+	-log_k -13.68											
+Cu+2 + 3 H2O = Cu(OH)3- + 3 H+												
+	-log_k -26.9											
+Cu+2 + 4 H2O = Cu(OH)4-2 + 4 H+												
+	-log_k -39.6											
+2 Cu+2 + 2 H2O = Cu2(OH)2+2 + 2 H+												
+	-log_k -10.359											
+	-delta_h 17.539 kcal											
+	-analytical 2.497 0 -3833											
+Cu+2 + SO4-2 = CuSO4												
+	-log_k 2.31											
+	-delta_h 1.22 kcal											
+	-Vm 5.21 0 -14.6											
+Cu+2 + 3 HS- = Cu(HS)3-												
+	-log_k 25.9											
+Zn+2 + H2O = ZnOH+ + H+												
+	-log_k -8.96											
+	-delta_h 13.4 kcal											
+Zn+2 + 2 H2O = Zn(OH)2 + 2 H+												
+	-log_k -16.9											
+Zn+2 + 3 H2O = Zn(OH)3- + 3 H+												
+	-log_k -28.4											
+Zn+2 + 4 H2O = Zn(OH)4-2 + 4 H+												
+	-log_k -41.2											
+Zn+2 + Cl- = ZnCl+												
+	-log_k 0.43											
+	-delta_h 7.79 kcal											
+	-gamma 4 0											
+	-Vm 14.8 -3.91 -105.7 -2.62 0.203 4 0 0 -5.05e-2 1											
+Zn+2 + 2 Cl- = ZnCl2												
+	-log_k 0.45											
+	-delta_h 8.5 kcal											
+	-Vm -10.1 4.57 241 -2.97 -1e-3											
+Zn+2 + 3 Cl- = ZnCl3-												
+	-log_k 0.5											
+	-delta_h 9.56 kcal											
+	-gamma 4 0											
+	-Vm 0.772 15.5 -0.349 -3.42 1.25 0 -7.77 0 0 1											
+Zn+2 + 4 Cl- = ZnCl4-2												
+	-log_k 0.2											
+	-delta_h 10.96 kcal											
+	-gamma 5 0											
+	-Vm 28.42 28 -5.26 -3.94 2.67 0 0 0 4.62e-2 1											
+Zn+2 + H2O + Cl- = ZnOHCl + H+												
+	-log_k -7.48											
+Zn+2 + 2 HS- = Zn(HS)2												
+	-log_k 14.94											
+Zn+2 + 3 HS- = Zn(HS)3-												
+	-log_k 16.1											
+Zn+2 + CO3-2 = ZnCO3												
+	-log_k 5.3											
+Zn+2 + 2 CO3-2 = Zn(CO3)2-2												
+	-log_k 9.63											
+Zn+2 + HCO3- = ZnHCO3+												
+	-log_k 2.1											
+Zn+2 + SO4-2 = ZnSO4												
+	-log_k 2.37											
+	-delta_h 1.36 kcal											
+	-Vm 2.51 0 18.8											
+Zn+2 + 2 SO4-2 = Zn(SO4)2-2												
+	-log_k 3.28											
+	-Vm 10.9 0 -98.7 0 0 0 24 0 -0.236 1											
+Zn+2 + Br- = ZnBr+												
+	-log_k -0.58											
+Zn+2 + 2 Br- = ZnBr2												
+	-log_k -0.98											
+Zn+2 + F- = ZnF+												
+	-log_k 1.15											
+	-delta_h 2.22 kcal											
+Cd+2 + H2O = CdOH+ + H+												
+	-log_k -10.08											
+	-delta_h 13.1 kcal											
+Cd+2 + 2 H2O = Cd(OH)2 + 2 H+												
+	-log_k -20.35											
+Cd+2 + 3 H2O = Cd(OH)3- + 3 H+												
+	-log_k -33.3											
+Cd+2 + 4 H2O = Cd(OH)4-2 + 4 H+												
+	-log_k -47.35											
+2 Cd+2 + H2O = Cd2OH+3 + H+												
+	-log_k -9.39											
+	-delta_h 10.9 kcal											
+Cd+2 + H2O + Cl- = CdOHCl + H+												
+	-log_k -7.404											
+	-delta_h 4.355 kcal											
+Cd+2 + NO3- = CdNO3+												
+	-log_k 0.4											
+	-delta_h -5.2 kcal											
+	-Vm 5.95 0 -1.11 0 2.67 7 0 0 1.53e-2 1											
+Cd+2 + Cl- = CdCl+												
+	-log_k 1.98											
+	-delta_h 0.59 kcal											
+	-Vm 5.69 0 -30.2 0 0 6 0 0 0.112 1											
+Cd+2 + 2 Cl- = CdCl2												
+	-log_k 2.6											
+	-delta_h 1.24 kcal											
+	-Vm 5.53											
+Cd+2 + 3 Cl- = CdCl3-												
+	-log_k 2.4											
+	-delta_h 3.9 kcal											
+	-Vm 4.6 0 83.9 0 0 0 0 0 0 1											
+Cd+2 + CO3-2 = CdCO3												
+	-log_k 2.9											
+Cd+2 + 2 CO3-2 = Cd(CO3)2-2												
+	-log_k 6.4											
+Cd+2 + HCO3- = CdHCO3+												
+	-log_k 1.5											
+Cd+2 + SO4-2 = CdSO4												
+	-log_k 2.46											
+	-delta_h 1.08 kcal											
+	-Vm 10.4 0 57.9											
+Cd+2 + 2 SO4-2 = Cd(SO4)2-2												
+	-log_k 3.5											
+	-Vm -6.29 0 -93 0 9.5 7 0 0 0 1											
+Cd+2 + Br- = CdBr+												
+	-log_k 2.17											
+	-delta_h -0.81 kcal											
+Cd+2 + 2 Br- = CdBr2												
+	-log_k 2.9											
+Cd+2 + F- = CdF+												
+	-log_k 1.1											
+Cd+2 + 2 F- = CdF2												
+	-log_k 1.5											
+Cd+2 + HS- = CdHS+												
+	-log_k 10.17											
+Cd+2 + 2 HS- = Cd(HS)2												
+	-log_k 16.53											
+Cd+2 + 3 HS- = Cd(HS)3-												
+	-log_k 18.71											
+Cd+2 + 4 HS- = Cd(HS)4-2												
+	-log_k 20.9											
+Pb+2 + H2O = PbOH+ + H+												
+	-log_k -7.71											
+Pb+2 + 2 H2O = Pb(OH)2 + 2 H+												
+	-log_k -17.12											
+Pb+2 + 3 H2O = Pb(OH)3- + 3 H+												
+	-log_k -28.06											
+Pb+2 + 4 H2O = Pb(OH)4-2 + 4 H+												
+	-log_k -39.7											
+2 Pb+2 + H2O = Pb2OH+3 + H+												
+	-log_k -6.36											
+Pb+2 + Cl- = PbCl+												
+	-log_k 1.6											
+	-delta_h 4.38 kcal											
+	-Vm 2.8934 -.7165 6.0316 -2.7494 .1281 6 # supcrt											
+Pb+2 + 2 Cl- = PbCl2												
+	-log_k 1.8											
+	-delta_h 1.08 kcal											
+	-Vm 6.5402 8.1879 2.5318 -3.1175 -.03 # supcrt											
+Pb+2 + 3 Cl- = PbCl3-												
+	-log_k 1.7											
+	-delta_h 2.17 kcal											
+	-Vm 11.0396 19.1743 -1.7863 -3.5717 .7356 # supcrt											
+Pb+2 + 4 Cl- = PbCl4-2												
+	-log_k 1.38											
+	-delta_h 3.53 kcal											
+	-Vm 16.415 32.2997 -6.9452 -4.1143 2.3118 # supcrt											
+Pb+2 + CO3-2 = PbCO3												
+	-log_k 7.24											
+Pb+2 + 2 CO3-2 = Pb(CO3)2-2												
+	-log_k 10.64											
+Pb+2 + HCO3- = PbHCO3+												
+	-log_k 2.9											
+Pb+2 + SO4-2 = PbSO4												
+	-log_k 2.75											
+Pb+2 + 2 SO4-2 = Pb(SO4)2-2												
+	-log_k 3.47											
+Pb+2 + 2 HS- = Pb(HS)2												
+	-log_k 15.27											
+Pb+2 + 3 HS- = Pb(HS)3-												
+	-log_k 16.57											
+3 Pb+2 + 4 H2O = Pb3(OH)4+2 + 4 H+												
+	-log_k -23.88											
+	-delta_h 26.5 kcal											
+Pb+2 + NO3- = PbNO3+												
+	-log_k 1.17											
+Pb+2 + Br- = PbBr+												
+	-log_k 1.77											
+	-delta_h 2.88 kcal											
+Pb+2 + 2 Br- = PbBr2												
+	-log_k 1.44											
+Pb+2 + F- = PbF+												
+	-log_k 1.25											
+Pb+2 + 2 F- = PbF2												
+	-log_k 2.56											
+Pb+2 + 3 F- = PbF3-												
+	-log_k 3.42											
+Pb+2 + 4 F- = PbF4-2												
+	-log_k 3.1											
+												
+PHASES												
+Calcite												
+	CaCO3 = CO3-2 + Ca+2											
+	-log_k -8.48											
+	-delta_h -2.297 kcal											
+# begin modification stimela.dat 												
+# analytic not modified, kept as in version 3.6.2, which is in accordance to Standard Methods 2330 (2016)												
+#	-analytic 17.118 -0.046528 -3496 # 0 - 250°C, Ellis, 1959, Plummer and Busenberg, 1982											
+	-analytic  -171.9065  -0.077993  2839.319  71.595  # changed in version 3.7.0, March 10 2021											
+# end modification stimela.dat												
+	-Vm 36.9 cm3/mol # MW (100.09 g/mol) / rho (2.71 g/cm3)											
+Aragonite												
+	CaCO3 = CO3-2 + Ca+2											
+	-log_k -8.336											
+	-delta_h -2.589 kcal											
+	-analytic -171.9773 -0.077993 2903.293 71.595											
+	-Vm 34.04											
+# begin modification stimela.dat 												
+# adding Vaterite from Aragonite according Standard Methods 2330 (2010) 												
+Vaterite												
+	CaCO3 = CO3-2 + Ca+2											
+	-log_k  -8.336  # overruled by -analytic											
+	-delta_h -2.589 kcal  # overruled by -analytic											
+	-analytic  -172.1295  -0.077993  3074.688  71.595											
+	-Vm 39.41 cm3/mol # MW (100.09 g/mol) / rho (2.54 g/cm3)											
+# end modification stimela.dat												
+Dolomite												
+	CaMg(CO3)2 = Ca+2 + Mg+2 + 2 CO3-2											
+	-log_k -17.09											
+	-delta_h -9.436 kcal											
+	-analytic 31.283 -0.0898 -6438 # 25°C: Hemingway and Robie, 1994; 50–175°C: Bénézeth et al., 2018, GCA 224, 262-275											
+	-Vm 64.5											
+Siderite												
+	FeCO3 = Fe+2 + CO3-2											
+	-log_k -10.89											
+	-delta_h -2.48 kcal											
+	-Vm 29.2											
+Rhodochrosite												
+	MnCO3 = Mn+2 + CO3-2											
+	-log_k -11.13											
+	-delta_h -1.43 kcal											
+	-Vm 31.1											
+Strontianite												
+	SrCO3 = Sr+2 + CO3-2											
+	-log_k -9.271											
+	-delta_h -0.4 kcal											
+	-analytic 155.0305 0 -7239.594 -56.58638											
+	-Vm 39.69											
+Witherite												
+	BaCO3 = Ba+2 + CO3-2											
+	-log_k -8.562											
+	-delta_h 0.703 kcal											
+	-analytic 607.642 0.121098 -20011.25 -236.4948											
+	-Vm 46											
+Gypsum												
+	CaSO4:2H2O = Ca+2 + SO4-2 + 2 H2O											
+	-log_k -4.58											
+	-delta_h -0.109 kcal											
+	-analytic 68.2401 0 -3221.51 -25.0627											
+	-analytical_expression 93.7 5.99E-3 -4e3 -35.019 # better fits the appendix data of Appelo, 2015, AG 55, 62											
+	-Vm 73.9 # 172.18 / 2.33 (Vm H2O = 13.9 cm3/mol)											
+Anhydrite												
+	CaSO4 = Ca+2 + SO4-2											
+	-log_k -4.36											
+	-delta_h -1.71 kcal											
+	-analytic 84.9 0 -3135.12 -31.79 # 50 - 160oC, 1 - 1e3 atm, anhydrite dissolution, Blount and Dickson, 1973, Am. Mineral. 58, 323											
+	-Vm 46.1 # 136.14 / 2.95											
+Celestite												
+	SrSO4 = Sr+2 + SO4-2											
+	-log_k -6.63											
+	-delta_h -4.037 kcal											
+	# -analytic -14805.9622 -2.4660924 756968.533 5436.3588 -40553604.0											
+	-analytic -7.14 6.11e-3 75 0 0 -1.79e-5 # Howell et al., 1992, JCED 37, 464											
+	-Vm 46.4											
+Barite												
+	BaSO4 = Ba+2 + SO4-2											
+	-log_k -9.97											
+	-delta_h 6.35 kcal											
+	-analytical_expression -282.43 -8.972e-2 5822 113.08 # Blount 1977; Templeton, 1960											
+	-Vm 52.9											
+Arcanite												
+	K2SO4 = SO4-2 + 2 K+											
+	log_k -1.776; -delta_h 5 kcal											
+	-analytical_expression 674.142 0.30423 -18037 -280.236 0 -1.44055e-4 # ref. 3											
+	# Note, the Linke and Seidell data may give subsaturation in other xpt's, SI = -0.06											
+	-Vm 65.5											
+Mirabilite												
+	Na2SO4:10H2O = SO4-2 + 2 Na+ + 10 H2O											
+	-analytical_expression -301.9326 -0.16232 0 141.078 # ref. 3											
+	Vm 216											
+Thenardite												
+	Na2SO4 = 2 Na+ + SO4-2											
+	-analytical_expression 57.185 8.6024e-2 0 -30.8341 0 -7.6905e-5 # ref. 3											
+	-Vm 52.9											
+Epsomite												
+	MgSO4:7H2O = Mg+2 + SO4-2 + 7 H2O											
+	log_k -1.74; -delta_h 10.57 kJ											
+	-analytical_expression -3.59 6.21e-3											
+	Vm 147											
+Hexahydrite												
+	MgSO4:6H2O = Mg+2 + SO4-2 + 6 H2O											
+	log_k -1.57; -delta_h 2.35 kJ											
+	-analytical_expression -1.978 1.38e-3											
+	Vm 132											
+Kieserite												
+	MgSO4:H2O = Mg+2 + SO4-2 + H2O											
+	log_k -1.16; -delta_h 9.22 kJ											
+	-analytical_expression 29.485 -5.07e-2 0 -2.662 -7.95e5											
+	Vm 53.8											
+Hydroxyapatite												
+	Ca5(PO4)3OH + 4 H+ = H2O + 3 HPO4-2 + 5 Ca+2											
+	-log_k -3.421											
+	-delta_h -36.155 kcal											
+	-Vm 128.9											
+Fluorite												
+	CaF2 = Ca+2 + 2 F-											
+	-log_k -10.6											
+	-delta_h 4.69 kcal											
+	-analytic 66.348 0 -4298.2 -25.271											
+	-Vm 15.7											
+SiO2(a)												
+	SiO2 + 2 H2O = H4SiO4											
+	-log_k -2.71											
+	-delta_h 3.34 kcal											
+	-analytic -0.26 0 -731											
+Chalcedony												
+	SiO2 + 2 H2O = H4SiO4											
+	-log_k -3.55											
+	-delta_h 4.72 kcal											
+	-analytic -0.09 0 -1032											
+	-Vm 23.1											
+Quartz												
+	SiO2 + 2 H2O = H4SiO4											
+	-log_k -3.98											
+	-delta_h 5.99 kcal											
+	-analytic 0.41 0 -1309											
+	-Vm 22.67											
+Gibbsite												
+	Al(OH)3 + 3 H+ = Al+3 + 3 H2O											
+	-log_k 8.11											
+	-delta_h -22.8 kcal											
+	-Vm 32.22											
+Al(OH)3(a)												
+	Al(OH)3 + 3 H+ = Al+3 + 3 H2O											
+	-log_k 10.8											
+	-delta_h -26.5 kcal											
+Kaolinite												
+	Al2Si2O5(OH)4 + 6 H+ = H2O + 2 H4SiO4 + 2 Al+3											
+	-log_k 7.435											
+	-delta_h -35.3 kcal											
+	-Vm 99.35											
+Albite												
+	NaAlSi3O8 + 8 H2O = Na+ + Al(OH)4- + 3 H4SiO4											
+	-log_k -18.002											
+	-delta_h 25.896 kcal											
+	-Vm 101.31											
+Anorthite												
+	CaAl2Si2O8 + 8 H2O = Ca+2 + 2 Al(OH)4- + 2 H4SiO4											
+	-log_k -19.714											
+	-delta_h 11.58 kcal											
+	-Vm 105.05											
+K-feldspar												
+	KAlSi3O8 + 8 H2O = K+ + Al(OH)4- + 3 H4SiO4											
+	-log_k -20.573											
+	-delta_h 30.82 kcal											
+	-Vm 108.15											
+K-mica												
+	KAl3Si3O10(OH)2 + 10 H+ = K+ + 3 Al+3 + 3 H4SiO4											
+	-log_k 12.703											
+	-delta_h -59.376 kcal											
+Chlorite(14A)												
+	Mg5Al2Si3O10(OH)8 + 16 H+ = 5 Mg+2 + 2 Al+3 + 3 H4SiO4 + 6 H2O											
+	-log_k 68.38											
+	-delta_h -151.494 kcal											
+Ca-Montmorillonite												
+	Ca0.165Al2.33Si3.67O10(OH)2 + 12 H2O = 0.165 Ca+2 + 2.33 Al(OH)4- + 3.67 H4SiO4 + 2 H+											
+	-log_k -45.027											
+	-delta_h 58.373 kcal											
+	-Vm 156.16											
+Talc												
+	Mg3Si4O10(OH)2 + 4 H2O + 6 H+ = 3 Mg+2 + 4 H4SiO4											
+	-log_k 21.399											
+	-delta_h -46.352 kcal											
+	-Vm 68.34											
+Illite												
+	K0.6Mg0.25Al2.3Si3.5O10(OH)2 + 11.2 H2O = 0.6 K+ + 0.25 Mg+2 + 2.3 Al(OH)4- + 3.5 H4SiO4 + 1.2 H+											
+	-log_k -40.267											
+	-delta_h 54.684 kcal											
+	-Vm 141.48											
+Chrysotile												
+	Mg3Si2O5(OH)4 + 6 H+ = H2O + 2 H4SiO4 + 3 Mg+2											
+	-log_k 32.2											
+	-delta_h -46.8 kcal											
+	-analytic 13.248 0 10217.1 -6.1894											
+	-Vm 106.5808 # 277.11/2.60											
+Sepiolite												
+	Mg2Si3O7.5OH:3H2O + 4 H+ + 0.5 H2O = 2 Mg+2 + 3 H4SiO4											
+	-log_k 15.76											
+	-delta_h -10.7 kcal											
+	-Vm 143.765											
+Sepiolite(d)												
+	Mg2Si3O7.5OH:3H2O + 4 H+ + 0.5 H2O = 2 Mg+2 + 3 H4SiO4											
+	-log_k 18.66											
+Hematite												
+	Fe2O3 + 6 H+ = 2 Fe+3 + 3 H2O											
+	-log_k -4.008											
+	-delta_h -30.845 kcal											
+	-Vm 30.39											
+Goethite												
+	FeOOH + 3 H+ = Fe+3 + 2 H2O											
+	-log_k -1											
+	-delta_h -14.48 kcal											
+	-Vm 20.84											
+Fe(OH)3(a)												
+	Fe(OH)3 + 3 H+ = Fe+3 + 3 H2O											
+	-log_k 4.891											
+Pyrite												
+	FeS2 + 2 H+ + 2 e- = Fe+2 + 2 HS-											
+	-log_k -18.479											
+	-delta_h 11.3 kcal											
+	-Vm 23.48											
+FeS(ppt)												
+	FeS + H+ = Fe+2 + HS-											
+	-log_k -3.915											
+Mackinawite												
+	FeS + H+ = Fe+2 + HS-											
+	-log_k -4.648											
+	-Vm 20.45											
+Sulfur												
+	S + 2 H+ + 2 e- = H2S											
+	-log_k 4.882											
+	-delta_h -9.5 kca											
+Vivianite												
+	Fe3(PO4)2:8H2O = 3 Fe+2 + 2 PO4-3 + 8 H2O											
+	-log_k -36											
+Pyrolusite # H2O added for surface calc's												
+	MnO2:H2O + 4 H+ + 2 e- = Mn+2 + 3 H2O											
+	-log_k 41.38											
+	-delta_h -65.11 kcal											
+Hausmannite												
+	Mn3O4 + 8 H+ + 2 e- = 3 Mn+2 + 4 H2O											
+	-log_k 61.03											
+	-delta_h -100.64 kcal											
+Manganite												
+	MnOOH + 3 H+ + e- = Mn+2 + 2 H2O											
+	-log_k 25.34											
+Pyrochroite												
+	Mn(OH)2 + 2 H+ = Mn+2 + 2 H2O											
+	-log_k 15.2											
+Halite												
+	NaCl = Cl- + Na+											
+	log_k 1.57											
+	-delta_h 1.37											
+	#-analytic -713.4616   -.1201241   37302.21    262.4583    -2106915.											
+	-Vm 27.1											
+Sylvite												
+	KCl = K+ + Cl-											
+	log_k 0.9											
+	-delta_h 8.5											
+	# -analytic	3.984	0.0   -919.55									
+	Vm 37.5											
+# Gases...												
+CO2(g)												
+	CO2 = CO2											
+	-log_k -1.468											
+	-delta_h -4.776 kcal											
+	-analytic 10.5624 -2.3547e-2 -3972.8 0 5.8746e5 1.9194e-5											
+	-T_c 304.2 # critical T, K											
+	-P_c 72.86 # critical P, atm											
+	-Omega 0.225 # acentric factor											
+H2O(g)												
+	H2O = H2O											
+	-log_k 1.506; delta_h -44.03 kJ											
+	-T_c 647.3; -P_c 217.6; -Omega 0.344											
+	-analytic -16.5066 -2.0013E-3 2710.7 3.7646 0 2.24E-6											
+O2(g)												
+	O2 = O2											
+	-log_k -2.8983											
+	-analytic -7.5001 7.8981e-3 0 0 2.0027e5											
+	-T_c 154.6; -P_c 49.8; -Omega 0.021											
+H2(g)												
+	H2 = H2											
+	-log_k -3.105											
+	-delta_h -4.184 kJ											
+	-analytic -9.3114 4.6473e-3 -49.335 1.4341 1.2815e5											
+	-T_c 33.2; -P_c 12.8; -Omega -0.225											
+N2(g)												
+	N2 = N2											
+	-log_k -3.1864											
+	-analytic -58.453 1.818e-3 3199 17.909 -27460											
+	-T_c 126.2; -P_c 33.5; -Omega 0.039											
+H2S(g)												
+	H2S = H+ + HS-											
+	log_k -7.93											
+	-delta_h 9.1											
+	-analytic -45.07 -0.02418 0 17.9205 # H2S solubilities, 0 - 300°C, 1 - 987 atm, Jiang et al., 2020, CG 555, 119816											
+	-T_c 373.2; -P_c 88.2; -Omega 0.1											
+CH4(g)												
+	CH4 = CH4											
+	-log_k -2.8											
+	-analytic 10.44 -7.65e-3 -6669 0 1.014e6 # CH4 solubilities 25 - 100°C											
+	-T_c 190.6; -P_c 45.4; -Omega 0.008											
+# begin modification stimela.dat 												
+# uncommented Amm definitions 												
+Amm(g)												
+	Amm = Amm											
+	-log_k 1.7966											
+	-analytic -18.758 3.367e-4 2.5113e3 4.8619 39.192											
+	-T_c 405.6; -P_c 111.3; -Omega 0.25											
+# end modification stimela.dat 												
+NH3(g)												
+	NH3 = NH3											
+	-log_k 1.7966											
+	-analytic -18.758 3.367e-4 2.5113e3 4.8619 39.192											
+	-T_c 405.6; -P_c 111.3; -Omega 0.25											
+# redox-uncoupled gases												
+Oxg(g)												
+	Oxg = Oxg											
+	-analytic -7.5001 7.8981e-3 0 0 2.0027e5											
+	-T_c 154.6; -P_c 49.8; -Omega 0.021											
+Hdg(g)												
+	Hdg = Hdg											
+	-analytic -9.3114 4.6473e-3 -49.335 1.4341 1.2815e5											
+	-T_c 33.2; -P_c 12.8; -Omega -0.225											
+Ntg(g)												
+	Ntg = Ntg											
+	-analytic -58.453 1.818e-3 3199 17.909 -27460											
+	T_c 126.2; -P_c 33.5; -Omega 0.039											
+Mtg(g)												
+	Mtg = Mtg											
+	-log_k -2.8											
+	-analytic 10.44 -7.65e-3 -6669 0 1.014e6 # CH4 solubilities 25 - 100°C											
+	-T_c 190.6; -P_c 45.4; -Omega 0.008											
+H2Sg(g)												
+	H2Sg = H+ + HSg-											
+	log_k -7.93											
+	-delta_h 9.1											
+	-analytic -45.07 -0.02418 0 17.9205 # H2S solubilities, 0 - 300°C, 1 - 987 atm, Jiang et al., 2020, CG 555, 119816											
+	-T_c 373.2; -P_c 88.2; -Omega 0.1											
+# begin modification stimela.dat 												
+# uniform notation of elements in redox-uncoupled gases												
+[N-3]H3(g)												
+	[N-3]H3 = [N-3]H3											
+	-log_k 1.7966											
+	-analytic -18.758 3.367e-4 2.5113e3 4.8619 39.192											
+	-T_c 405.6; -P_c 111.3; -Omega 0.25											
+[C-4]H4(g)												
+	[C-4]H4 = [C-4]H4											
+	-log_k -2.8											
+	-analytic 10.44 -7.65e-3 -6669 0 1.014e6 # CH4 solubilities 25 - 100°C											
+	-T_c 190.6; -P_c 45.4; -Omega 0.008											
+H2[S-2](g)												
+	H2[S-2]  =  H+ + H[S-2]-											
+	log_k -7.93											
+	-delta_h 9.1											
+	-analytic -45.07 -0.02418 0 17.9205 # H2S solubilities, 0 - 300°C, 1 - 987 atm, Jiang et al., 2020, CG 555, 119816											
+	-T_c 373.2; -P_c 88.2; -Omega 0.1											
+# end modification stimela.dat												
+Melanterite												
+	FeSO4:7H2O = 7 H2O + Fe+2 + SO4-2											
+	-log_k -2.209											
+	-delta_h 4.91 kcal											
+	-analytic 1.447 -0.004153 0 0 -214949											
+Alunite												
+	KAl3(SO4)2(OH)6 + 6 H+ = K+ + 3 Al+3 + 2 SO4-2 + 6 H2O											
+	-log_k -1.4											
+	-delta_h -50.25 kcal											
+Jarosite-K												
+	KFe3(SO4)2(OH)6 + 6 H+ = 3 Fe+3 + 6 H2O + K+ + 2 SO4-2											
+	-log_k -9.21											
+	-delta_h -31.28 kcal											
+Zn(OH)2(e)												
+	Zn(OH)2 + 2 H+ = Zn+2 + 2 H2O											
+	-log_k 11.5											
+Smithsonite												
+	ZnCO3 = Zn+2 + CO3-2											
+	-log_k -10											
+	-delta_h -4.36 kcal											
+Sphalerite												
+	ZnS + H+ = Zn+2 + HS-											
+	-log_k -11.618											
+	-delta_h 8.25 kcal											
+Willemite 289												
+	Zn2SiO4 + 4 H+ = 2 Zn+2 + H4SiO4											
+	-log_k 15.33											
+	-delta_h -33.37 kcal											
+Cd(OH)2												
+	Cd(OH)2 + 2 H+ = Cd+2 + 2 H2O											
+	-log_k 13.65											
+Otavite 315												
+	CdCO3 = Cd+2 + CO3-2											
+	-log_k -12.1											
+	-delta_h -0.019 kcal											
+CdSiO3 328												
+	CdSiO3 + H2O + 2 H+ = Cd+2 + H4SiO4											
+	-log_k 9.06											
+	-delta_h -16.63 kcal											
+CdSO4 329												
+	CdSO4 = Cd+2 + SO4-2											
+	-log_k -0.1											
+	-delta_h -14.74 kcal											
+Cerussite 365												
+	PbCO3 = Pb+2 + CO3-2											
+	-log_k -13.13											
+	-delta_h 4.86 kcal											
+Anglesite 384												
+	PbSO4 = Pb+2 + SO4-2											
+	-log_k -7.79											
+	-delta_h 2.15 kcal											
+Pb(OH)2 389												
+	Pb(OH)2 + 2 H+ = Pb+2 + 2 H2O											
+	-log_k 8.15											
+	-delta_h -13.99 kcal											
+GAS_BINARY_PARAMETERS												
+H2O(g)  CO2(g)           0.19												
+H2O(g)  H2S(g)           0.19												
+H2O(g)  H2Sg(g)          0.19												
+H2O(g)  CH4(g)           0.49												
+H2O(g)  Mtg(g)           0.49												
+H2O(g)  Methane(g)       0.49												
+H2O(g)  N2(g)            0.49												
+H2O(g)  Ntg(g)           0.49												
+H2O(g)  Ethane(g)        0.49												
+H2O(g)  Propane(g)       0.55												
+# begin modification stimela.dat 												
+# define for added redox-uncoupled gases 												
+H2O(g)  H2[S-2](g)       0.19												
+H2O(g)  [C-4]H4(g)       0.49												
+# end modification stimela.dat												
+												
+EXCHANGE_MASTER_SPECIES												
+	X X-											
+EXCHANGE_SPECIES												
+	X- = X-											
+	-log_k 0											
+												
+	Na+ + X- = NaX											
+	-log_k 0											
+	-gamma 4.08 0.082											
+												
+	K+ + X- = KX											
+	-log_k 0.7											
+	-gamma 3.5 0.015											
+	-delta_h -4.3 # Jardine & Sparks, 1984											
+												
+	Li+ + X- = LiX											
+	-log_k -0.08											
+	-gamma 6 0											
+	-delta_h 1.4 # Merriam & Thomas, 1956											
+												
+# !!!!!												
+#	  H+ + X- = HX											
+#	  -log_k  1.0											
+#	  -gamma  9.0	0										
+												
+# begin modification stimela.dat 												
+# uncommented Amm definitions 												
+	AmmH+ + X- = AmmHX											
+	-log_k 0.6											
+	-gamma 2.5 0											
+	-delta_h -2.4 # Laudelout et al., 1968											
+# definition [N-3]H4X 												
+	-log_k 0.6											
+	-gamma 2.5 0											
+	-delta_h -2.4 # Laudelout et al., 1968											
+# end modification stimela.dat												
+	NH4+ + X- = NH4X											
+	-log_k 0.6											
+	-gamma 2.5 0											
+	-delta_h -2.4 # Laudelout et al., 1968											
+												
+	Ca+2 + 2 X- = CaX2											
+	-log_k 0.8											
+	-gamma 5 0.165											
+	-delta_h 7.2 # Van Bladel & Gheyl, 1980											
+												
+	Mg+2 + 2 X- = MgX2											
+	-log_k 0.6											
+	-gamma 5.5 0.2											
+	-delta_h 7.4 # Laudelout et al., 1968											
+												
+	Sr+2 + 2 X- = SrX2											
+	-log_k 0.91											
+	-gamma 5.26 0.121											
+	-delta_h 5.5 # Laudelout et al., 1968											
+												
+	Ba+2 + 2 X- = BaX2											
+	-log_k 0.91											
+	-gamma 4 0.153											
+	-delta_h 4.5 # Laudelout et al., 1968											
+												
+	Mn+2 + 2 X- = MnX2											
+	-log_k 0.52											
+	-gamma 6 0											
+												
+	Fe+2 + 2 X- = FeX2											
+	-log_k 0.44											
+	-gamma 6 0											
+												
+	Cu+2 + 2 X- = CuX2											
+	-log_k 0.6											
+	-gamma 6 0											
+												
+	Zn+2 + 2 X- = ZnX2											
+	-log_k 0.8											
+	-gamma 5 0											
+												
+	Cd+2 + 2 X- = CdX2											
+	-log_k 0.8											
+	-gamma 0 0											
+												
+	Pb+2 + 2 X- = PbX2											
+	-log_k 1.05											
+	-gamma 0 0											
+												
+	Al+3 + 3 X- = AlX3											
+	-log_k 0.41											
+	-gamma 9 0											
+												
+	AlOH+2 + 2 X- = AlOHX2											
+	-log_k 0.89											
+	-gamma 0 0											
+												
+SURFACE_MASTER_SPECIES												
+	Hfo_s Hfo_sOH											
+	Hfo_w Hfo_wOH											
+SURFACE_SPECIES												
+# All surface data from												
+# Dzombak and Morel, 1990												
+#												
+#												
+# Acid-base data from table 5.7												
+#												
+# strong binding site--Hfo_s,												
+												
+	Hfo_sOH = Hfo_sOH											
+	-log_k 0											
+												
+	Hfo_sOH + H+ = Hfo_sOH2+											
+	-log_k 7.29 # = pKa1,int											
+												
+	Hfo_sOH = Hfo_sO- + H+											
+	-log_k -8.93 # = -pKa2,int											
+												
+# weak binding site--Hfo_w												
+												
+	Hfo_wOH = Hfo_wOH											
+	-log_k 0											
+												
+	Hfo_wOH + H+ = Hfo_wOH2+											
+	-log_k 7.29 # = pKa1,int											
+												
+	Hfo_wOH = Hfo_wO- + H+											
+	-log_k -8.93 # = -pKa2,int											
+###############################################												
+# CATIONS #												
+###############################################												
+#												
+# Cations from table 10.1 or 10.5												
+#												
+# Calcium												
+	Hfo_sOH + Ca+2 = Hfo_sOHCa+2											
+	-log_k 4.97											
+												
+	Hfo_wOH + Ca+2 = Hfo_wOCa+ + H+											
+	-log_k -5.85											
+# Strontium												
+	Hfo_sOH + Sr+2 = Hfo_sOHSr+2											
+	-log_k 5.01											
+												
+	Hfo_wOH + Sr+2 = Hfo_wOSr+ + H+											
+	-log_k -6.58											
+												
+	Hfo_wOH + Sr+2 + H2O = Hfo_wOSrOH + 2 H+											
+	-log_k -17.6											
+# Barium												
+	Hfo_sOH + Ba+2 = Hfo_sOHBa+2											
+	-log_k 5.46											
+												
+	Hfo_wOH + Ba+2 = Hfo_wOBa+ + H+											
+	-log_k -7.2 # table 10.5											
+#												
+# Cations from table 10.2												
+#												
+# Cadmium												
+	Hfo_sOH + Cd+2 = Hfo_sOCd+ + H+											
+	-log_k 0.47											
+												
+	Hfo_wOH + Cd+2 = Hfo_wOCd+ + H+											
+	-log_k -2.91											
+# Zinc												
+	Hfo_sOH + Zn+2 = Hfo_sOZn+ + H+											
+	-log_k 0.99											
+												
+	Hfo_wOH + Zn+2 = Hfo_wOZn+ + H+											
+	-log_k -1.99											
+# Copper												
+	Hfo_sOH + Cu+2 = Hfo_sOCu+ + H+											
+	-log_k 2.89											
+												
+	Hfo_wOH + Cu+2 = Hfo_wOCu+ + H+											
+	-log_k 0.6 # table 10.5											
+# Lead												
+	Hfo_sOH + Pb+2 = Hfo_sOPb+ + H+											
+	-log_k 4.65											
+												
+	Hfo_wOH + Pb+2 = Hfo_wOPb+ + H+											
+	-log_k 0.3 # table 10.5											
+#												
+# Derived constants table 10.5												
+#												
+# Magnesium												
+	Hfo_wOH + Mg+2 = Hfo_wOMg+ + H+											
+	-log_k -4.6											
+# Manganese												
+	Hfo_sOH + Mn+2 = Hfo_sOMn+ + H+											
+	-log_k -0.4 # table 10.5											
+												
+	Hfo_wOH + Mn+2 = Hfo_wOMn+ + H+											
+	-log_k -3.5 # table 10.5											
+# Iron, strong site: Appelo, Van der Weiden, Tournassat & Charlet, EST 36, 3096												
+	Hfo_sOH + Fe+2 = Hfo_sOFe+ + H+											
+	-log_k -0.95											
+# Iron, weak site: Liger et al., GCA 63, 2939, re-optimized for D&M												
+	Hfo_wOH + Fe+2 = Hfo_wOFe+ + H+											
+	-log_k -2.98											
+												
+	Hfo_wOH + Fe+2 + H2O = Hfo_wOFeOH + 2 H+											
+	-log_k -11.55											
+###############################################												
+# ANIONS #												
+###############################################												
+#												
+# Anions from table 10.6												
+#												
+# Phosphate												
+	Hfo_wOH + PO4-3 + 3 H+ = Hfo_wH2PO4 + H2O											
+	-log_k 31.29											
+												
+	Hfo_wOH + PO4-3 + 2 H+ = Hfo_wHPO4- + H2O											
+	-log_k 25.39											
+												
+	Hfo_wOH + PO4-3 + H+ = Hfo_wPO4-2 + H2O											
+	-log_k 17.72											
+#												
+# Anions from table 10.7												
+#												
+# Borate												
+	Hfo_wOH + H3BO3 = Hfo_wH2BO3 + H2O											
+	-log_k 0.62											
+#												
+# Anions from table 10.8												
+#												
+# Sulfate												
+	Hfo_wOH + SO4-2 + H+ = Hfo_wSO4- + H2O											
+	-log_k 7.78											
+												
+	Hfo_wOH + SO4-2 = Hfo_wOHSO4-2											
+	-log_k 0.79											
+#												
+# Derived constants table 10.10												
+#												
+	Hfo_wOH + F- + H+ = Hfo_wF + H2O											
+	-log_k 8.7											
+												
+	Hfo_wOH + F- = Hfo_wOHF-											
+	-log_k 1.6											
+#												
+# Carbonate: Van Geen et al., 1994 reoptimized for D&M model												
+#												
+	Hfo_wOH + CO3-2 + H+ = Hfo_wCO3- + H2O											
+	-log_k 12.56											
+												
+	Hfo_wOH + CO3-2 + 2 H+ = Hfo_wHCO3 + H2O											
+	-log_k 20.62											
+#												
+# Silicate: Swedlund, P.J. and Webster, J.G., 1999. Water Research 33, 3413-3422.												
+#												
+	Hfo_wOH + H4SiO4 = Hfo_wH3SiO4 + H2O	; log_K 4.28										
+	Hfo_wOH + H4SiO4 = Hfo_wH2SiO4- + H+ + H2O; log_K -3.22											
+	Hfo_wOH + H4SiO4 = Hfo_wHSiO4-2 + 2 H+ + H2O; log_K -11.69											
+												
+MEAN_GAMMAS												
+CaCl2    Ca+2  1  Cl-    2												
+CaSO4    Ca+2  1  SO4-2  1												
+CaCO3    Ca+2  1  CO3-2  1												
+Ca(OH)2  Ca+2  1  OH-    2												
+MgCl2    Mg+2  1  Cl-    2												
+MgSO4    Mg+2  1  SO4-2  1												
+MgCO3    Mg+2  1  CO3-2  1												
+Mg(OH)2  Mg+2  1  OH-    2												
+NaCl     Na+   1  Cl-    1												
+Na2SO4   Na+   2  SO4-2  1												
+NaHCO3   Na+   1  HCO3-  1												
+Na2CO3   Na+   2  CO3-2  1												
+NaOH     Na+   1  OH-    1												
+KCl      K+    1  Cl-    1												
+K2SO4    K+    2  SO4-2  1												
+HCO3     K+    1  HCO3-  1												
+K2CO3    K+    2  CO3-2  1												
+KOH      K+    1  OH-    1												
+HCl      H+    1  Cl-    1												
+H2SO4    H+    2  SO4-2  1												
+HBr      H+    1  Br-    1												
+												
+RATES												
+												
+###########												
+#Quartz												
+###########												
+#												
+#######												
+# Example of quartz kinetic rates block:												
+#	  KINETICS											
+#	  Quartz											
+#		  -m0  158.8	 # 90 % Qu									
+#		  -parms 0.146  1.5										
+#		  -step 3.1536e8 in 10										
+#		  -tol 1e-12										
+												
+Quartz												
+  -start												
+1 REM Specific rate k from Rimstidt and Barnes, 1980, GCA 44,1683												
+2 REM k = 10^-13.7 mol/m2/s (25 C), Ea = 90 kJ/mol												
+3 REM sp. rate * parm(2) due to salts (Dove and Rimstidt, MSA Rev. 29, 259)												
+4 REM PARM(1) = Specific area of Quartz, m^2/mol Quartz												
+5 REM PARM(2) = salt correction: (1 + 1.5 * c_Na (mM)), < 35												
+												
+10 dif_temp = 1/TK - 1/298												
+20 pk_w = 13.7 + 4700.4 * dif_temp												
+40 moles = PARM(1) * M0 * PARM(2) * (M/M0)^0.67 * 10^-pk_w * (1 - SR("Quartz"))												
+#			  Integrate...									
+50 SAVE moles * TIME												
+  -end												
+												
+###########												
+#K-feldspar												
+###########												
+#												
+# Sverdrup and Warfvinge, 1995, Estimating field weathering rates												
+# using laboratory kinetics: Reviews in mineralogy and geochemistry,												
+# vol. 31, p. 485-541.												
+#												
+# As described in:												
+# Appelo and Postma, 2005, Geochemistry, groundwater												
+# and pollution, 2nd Edition: A.A. Balkema Publishers,												
+# p. 162-163 and 395-399.												
+#												
+# Assume soil is 10% K-feldspar by mass in 1 mm spheres (radius 0.05 mm)												
+# Assume density of rock and Kspar is 2600 kg/m^3 = 2.6 kg/L												
+# GFW Kspar 0.278 kg/mol												
+#												
+# Moles of Kspar per liter pore space calculation:												
+#   Mass of rock per liter pore space = 0.7*2.6/0.3	  = 6.07	kg rock/L pore space										
+#   Mass of Kspar per liter pore space 6.07x0.1	   = 0.607    kg Kspar/L pore space											
+#   Moles of Kspar per liter pore space 0.607/0.278	  = 2.18	mol Kspar/L pore space										
+#												
+# Specific area calculation:												
+#   Volume of sphere 4/3 x pi x r^3			  = 5.24e-13 m^3 Kspar/sphere									
+#   Mass of sphere 2600 x 5.24e-13			= 1.36e-9  kg Kspar/sphere									
+#   Moles of Kspar in sphere 1.36e-9/0.278		= 4.90e-9  mol Kspar/sphere										
+#   Surface area of one sphere 4 x pi x r^2		  = 3.14e-8  m^2/sphere										
+#   Specific area of K-feldspar in sphere 3.14e-8/4.90e-9 = 6.41 m^2/mol Kspar												
+#												
+#												
+# Example of KINETICS data block for K-feldspar rate:												
+#	  KINETICS 1											
+#	  K-feldspar											
+#		  -m0 2.18	    # 10% Kspar, 0.1 mm cubes									
+#		  -m  2.18	    # Moles per L pore space									
+#		  -parms 6.41  0.1    # m^2/mol Kspar, fraction adjusts lab rate to field rate										
+#		  -time 1.5 year in 40										
+												
+K-feldspar												
+ -start												
+1 REM Sverdrup and Warfvinge, 1995, mol m^-2 s^-1												
+2 REM PARM(1) = Specific area of Kspar m^2/mol Kspar												
+3 REM PARM(2) = Adjusts lab rate to field rate												
+4 REM temp corr: from A&P, p. 162: E (kJ/mol) / R / 2.303 = H in H*(1/T-1/281)												
+5 REM K-Feldspar parameters												
+10 DATA 11.7, 0.5, 4e-6, 0.4, 500e-6, 0.15, 14.5, 0.14, 0.15, 13.1, 0.3												
+20 RESTORE 10												
+30 READ pK_H, n_H, lim_Al, x_Al, lim_BC, x_BC, pK_H2O, z_Al, z_BC, pK_OH, o_OH												
+40 DATA 3500, 2000, 2500, 2000												
+50 RESTORE 40												
+60 READ e_H, e_H2O, e_OH, e_CO2												
+70 pk_CO2 = 13												
+80 n_CO2 = 0.6												
+100 REM Generic rate follows												
+110 dif_temp = 1/TK - 1/281												
+120 BC = ACT("Na+") + ACT("K+") + ACT("Mg+2") + ACT("Ca+2")												
+130 REM rate by H+												
+140 pk_H = pk_H + e_H * dif_temp												
+150 rate_H = 10^-pk_H * ACT("H+")^n_H / ((1 + ACT("Al+3") / lim_Al)^x_Al * (1 + BC / lim_BC)^x_BC)												
+160 REM rate by hydrolysis												
+170 pk_H2O = pk_H2O + e_H2O * dif_temp												
+180 rate_H2O = 10^-pk_H2O / ((1 + ACT("Al+3") / lim_Al)^z_Al * (1 + BC / lim_BC)^z_BC)												
+190 REM rate by OH-												
+200 pk_OH = pk_OH + e_OH * dif_temp												
+210 rate_OH = 10^-pk_OH * ACT("OH-")^o_OH												
+220 REM rate by CO2												
+230 pk_CO2 = pk_CO2 + e_CO2 * dif_temp												
+240 rate_CO2 = 10^-pk_CO2 * (SR("CO2(g)"))^n_CO2												
+250 rate = rate_H + rate_H2O + rate_OH + rate_CO2												
+260 area = PARM(1) * M0 *(M/M0)^0.67												
+270 rate = PARM(2) * area * rate * (1-SR("K-feldspar"))												
+280 moles = rate * TIME												
+290 SAVE moles												
+ -end												
+												
+												
+###########												
+#Albite												
+###########												
+#												
+# Sverdrup and Warfvinge, 1995, Estimating field weathering rates												
+# using laboratory kinetics: Reviews in mineralogy and geochemistry,												
+# vol. 31, p. 485-541.												
+#												
+# As described in:												
+# Appelo and Postma, 2005, Geochemistry, groundwater												
+# and pollution, 2nd Edition: A.A. Balkema Publishers,												
+# p. 162-163 and 395-399.												
+#												
+# Example of KINETICS data block for Albite rate:												
+#	  KINETICS 1											
+#	  Albite											
+#		  -m0 0.46	    # 2% Albite, 0.1 mm cubes									
+#		  -m  0.46	    # Moles per L pore space									
+#		  -parms 6.04  0.1    # m^2/mol Albite, fraction adjusts lab rate to field rate										
+#		  -time 1.5 year in 40										
+#												
+# Assume soil is 2% Albite by mass in 1 mm spheres (radius 0.05 mm)												
+# Assume density of rock and Albite is 2600 kg/m^3 = 2.6 kg/L												
+# GFW Albite 0.262 kg/mol												
+#												
+# Moles of Albite per liter pore space calculation:												
+#   Mass of rock per liter pore space = 0.7*2.6/0.3	  = 6.07	kg rock/L pore space										
+#   Mass of Albite per liter pore space 6.07x0.02	 = 0.121    kg Albite/L pore space											
+#   Moles of Albite per liter pore space 0.607/0.262	 = 0.46	mol Albite/L pore space										
+#												
+# Specific area calculation:												
+#   Volume of sphere 4/3 x pi x r^3			  = 5.24e-13 m^3 Albite/sphere									
+#   Mass of sphere 2600 x 5.24e-13			= 1.36e-9  kg Albite/sphere									
+#   Moles of Albite in sphere 1.36e-9/0.262		  = 5.20e-9  mol Albite/sphere										
+#   Surface area of one sphere 4 x pi x r^2		  = 3.14e-8  m^2/sphere										
+#   Specific area of Albite in sphere 3.14e-8/5.20e-9	= 6.04 m^2/mol Albite											
+												
+Albite												
+ -start												
+1 REM Sverdrup and Warfvinge, 1995, mol m^-2 s^-1												
+2 REM PARM(1) = Specific area of Albite m^2/mol Albite												
+3 REM PARM(2) = Adjusts lab rate to field rate												
+4 REM temp corr: from A&P, p. 162 E (kJ/mol) / R / 2.303 = H in H*(1/T-1/281)												
+5 REM Albite parameters												
+10 DATA 11.5, 0.5, 4e-6, 0.4, 500e-6, 0.2, 13.7, 0.14, 0.15, 11.8, 0.3												
+20 RESTORE 10												
+30 READ pK_H, n_H, lim_Al, x_Al, lim_BC, x_BC, pK_H2O, z_Al, z_BC, pK_OH, o_OH												
+40 DATA 3500, 2000, 2500, 2000												
+50 RESTORE 40												
+60 READ e_H, e_H2O, e_OH, e_CO2												
+70 pk_CO2 = 13												
+80 n_CO2 = 0.6												
+100 REM Generic rate follows												
+110 dif_temp = 1/TK - 1/281												
+120 BC = ACT("Na+") + ACT("K+") + ACT("Mg+2") + ACT("Ca+2")												
+130 REM rate by H+												
+140 pk_H = pk_H + e_H * dif_temp												
+150 rate_H = 10^-pk_H * ACT("H+")^n_H / ((1 + ACT("Al+3") / lim_Al)^x_Al * (1 + BC / lim_BC)^x_BC)												
+160 REM rate by hydrolysis												
+170 pk_H2O = pk_H2O + e_H2O * dif_temp												
+180 rate_H2O = 10^-pk_H2O / ((1 + ACT("Al+3") / lim_Al)^z_Al * (1 + BC / lim_BC)^z_BC)												
+190 REM rate by OH-												
+200 pk_OH = pk_OH + e_OH * dif_temp												
+210 rate_OH = 10^-pk_OH * ACT("OH-")^o_OH												
+220 REM rate by CO2												
+230 pk_CO2 = pk_CO2 + e_CO2 * dif_temp												
+240 rate_CO2 = 10^-pk_CO2 * (SR("CO2(g)"))^n_CO2												
+250 rate = rate_H + rate_H2O + rate_OH + rate_CO2												
+260 area = PARM(1) * M0 *(M/M0)^0.67												
+270 rate = PARM(2) * area * rate * (1-SR("Albite"))												
+280 moles = rate * TIME												
+290 SAVE moles												
+ -end												
+												
+########												
+#Calcite												
+########												
+# Example of KINETICS data block for calcite rate,												
+#   in mmol/cm2/s, Plummer et al., 1978, AJS 278, 179; Appelo et al., AG 13, 257												
+# KINETICS 1												
+# Calcite												
+# -tol   1e-8												
+# -m0    3.e-3												
+# -m	3.e-3											
+# -parms 1.67e5   0.6  # cm^2/mol calcite, exp factor												
+# -time  1 day												
+												
+Calcite												
+   -start												
+1 REM PARM(1) = specific surface area of calcite, cm^2/mol calcite												
+2 REM PARM(2) = exponent for M/M0												
+												
+10 si_cc = SI("Calcite")												
+20 IF (M <= 0 and si_cc < 0) THEN GOTO 200												
+30 k1 = 10^(0.198 - 444 / TK )												
+40 k2 = 10^(2.84 - 2177 /TK )												
+50 IF TC <= 25 THEN k3 = 10^(-5.86 - 317 / TK)												
+60 IF TC > 25 THEN k3 = 10^(-1.1 - 1737 / TK )												
+80 IF M0 > 0 THEN area = PARM(1)*M0*(M/M0)^PARM(2) ELSE area = PARM(1)*M												
+110 rate = area * (k1 * ACT("H+") + k2 * ACT("CO2") + k3 * ACT("H2O"))												
+120 rate = rate * (1 - 10^(2/3*si_cc))												
+130 moles = rate * 0.001 * TIME # convert from mmol to mol												
+200 SAVE moles												
+   -end												
+												
+#######												
+#Pyrite												
+#######												
+#												
+# Williamson, M.A. and Rimstidt, J.D., 1994,												
+# Geochimica et Cosmochimica Acta, v. 58, p. 5443-5454,												
+# rate equation is mol m^-2 s^-1.												
+#												
+# Example of KINETICS data block for pyrite rate:												
+#	  KINETICS 1											
+#	  Pyrite											
+#		  -tol    1e-8										
+#		  -m0	5.e-4									
+#		  -m	 5.e-4									
+#		  -parms  0.3	0.67	.5	 -0.11							
+#		  -time 1 day in 10										
+Pyrite												
+  -start												
+1 REM Williamson and Rimstidt, 1994												
+2 REM PARM(1) = log10(specific area), log10(m^2 per mole pyrite)												
+3 REM PARM(2) = exp for (M/M0)												
+4 REM PARM(3) = exp for O2												
+5 REM PARM(4) = exp for H+												
+												
+10 REM Dissolution in presence of DO												
+20 if (M <= 0) THEN GOTO 200												
+30 if (SI("Pyrite") >= 0) THEN GOTO 200												
+40 log_rate = -8.19 + PARM(3)*LM("O2") + PARM(4)*LM("H+")												
+50 log_area = PARM(1) + LOG10(M0) + PARM(2)*LOG10(M/M0)												
+60 moles = 10^(log_area + log_rate) * TIME												
+200 SAVE moles												
+  -end												
+												
+##########												
+#Organic_C												
+##########												
+#												
+# Example of KINETICS data block for SOC (sediment organic carbon):												
+#	  KINETICS 1											
+#	  Organic_C											
+#		  -formula C										
+#		  -tol    1e-8										
+#		  -m	 5e-3   # SOC in mol									
+#		  -time 30 year in 15										
+Organic_C												
+ -start												
+1 REM Additive Monod kinetics for SOC (sediment organic carbon)												
+2 REM Electron acceptors: O2, NO3, and SO4												
+												
+10 if (M <= 0) THEN GOTO 200												
+20 mO2 = MOL("O2")												
+30 mNO3 = TOT("N(5)")												
+40 mSO4 = TOT("S(6)")												
+50 k_O2 = 1.57e-9 # 1/sec												
+60 k_NO3 = 1.67e-11 # 1/sec												
+70 k_SO4 = 1.e-13 # 1/sec												
+80 rate = k_O2 * mO2/(2.94e-4 + mO2)												
+90 rate = rate + k_NO3 * mNO3/(1.55e-4 + mNO3)												
+100 rate = rate + k_SO4 * mSO4/(1.e-4 + mSO4)												
+110 moles = rate * M * (M/M0) * TIME												
+200 SAVE moles												
+ -end												
+												
+###########												
+#Pyrolusite												
+###########												
+#												
+# Postma, D. and Appelo, C.A.J., 2000, GCA, vol. 64, pp. 1237-1247.												
+# Rate equation given as mol L^-1 s^-1												
+#												
+# Example of KINETICS data block for Pyrolusite												
+#	  KINETICS 1-12											
+#	  Pyrolusite											
+#		  -tol    1.e-7										
+#		  -m0	0.1									
+#		  -m	 0.1									
+#		  -time 0.5 day in 10										
+Pyrolusite												
+  -start												
+10 if (M <= 0) THEN GOTO 200												
+20 sr_pl = SR("Pyrolusite")												
+30 if (sr_pl > 1) THEN GOTO 100												
+40 REM sr_pl <= 1, undersaturated												
+50 Fe_t = TOT("Fe(2)")												
+60 if Fe_t < 1e-8 then goto 200												
+70 moles = 6.98e-5 * Fe_t * (M/M0)^0.67 * TIME * (1 - sr_pl)												
+80 GOTO 200												
+100 REM sr_pl > 1, supersaturated												
+110 moles = 2e-3 * 6.98e-5 * (1 - sr_pl) * TIME												
+200 SAVE moles * SOLN_VOL												
+  -end												
+												
+END												
+# =============================================================================================												
+#(a) means amorphous. (d) means disordered, or less crystalline.												
+#(14A) refers to 14 angstrom spacing of clay planes. FeS(ppt),												
+#precipitated, indicates an initial precipitate that is less crystalline.												
+#Zn(OH)2(e) indicates a specific crystal form, epsilon.												
+# =============================================================================================												
+# For the reaction aA + bB = cC + dD,												
+#   with delta_v = c*Vm(C) + d*Vm(D) - a*Vm(A) - b*Vm(B),												
+# PHREEQC adds the pressure term to log_k: -= delta_v * (P - 1) / (2.3RT).												
+#   Vm(A) is volume of A, cm3/mol, P is pressure, atm, R is the gas constant, T is Kelvin.												
+# Gas-pressures and fugacity coefficients are calculated with Peng-Robinson's EOS.												
+#   These binary interaction coefficients from Soreide and Whitson, 1992, FPE 77, 217 are												
+#    hard-coded in calc_PR():												
+#    kij    CH4    CO2    H2S    N2												
+#    H2O    0.49   0.19   0.19   0.49												
+#    but are overwritten by the data block GAS_BINARY_PARAMETERS of this file.												
+# =============================================================================================												
+# The molar volumes of solids are entered with												
+# -Vm vm cm3/mol												
+#    vm is the molar volume, cm3/mol (default), but dm3/mol and m3/mol are permitted.												
+# Data for minerals' vm (= MW (g/mol) / rho (g/cm3)) are defined using rho from												
+#   Deer, Howie and Zussman, The rock-forming minerals, Longman.												
+#			   --------------------									
+# Temperature- and pressure-dependent volumina of aqueous species are calculated with a Redlich-												
+#   type equation (cf. Redlich and Meyer, Chem. Rev. 64, 221), from parameters entered with												
+#	-Vm a1 a2 a3 a4 W a0 i1 i2 i3 i4											
+# The volume (cm3/mol) is												
+#    Vm(T, pb, I) = 41.84 * (a1 * 0.1 + a2 * 100 / (2600 + pb)  + a3 / (T - 228) +												
+#    a4 * 1e4 / (2600 + pb) / (T - 228) - W * QBrn)												
+#   + z^2 / 2 * Av * f(I^0.5)												
+#   + (i1 + i2 / (T - 228) + i3 * (T - 228)) * I^i4												
+#   Volumina at I = 0 are obtained using supcrt92 formulas (Johnson et al., 1992, CG 18, 899).												
+#   41.84 transforms cal/bar/mol into cm3/mol.												
+#   pb is pressure in bar.												
+#   W * QBrn is the energy of solvation, calculated from W and the pressure dependence of the Born equation,												
+#	W is fitted on measured solution densities.											
+#   z is charge of the solute species.												
+#   Av is the Debye-Hückel limiting slope (DH_AV in PHREEQC basic).												
+#   a0 is the ion-size parameter in the extended Debye-Hückel equation:												
+#	f(I^0.5) = I^0.5 / (1 + a0 * DH_B * I^0.5),											
+#	a0 = -gamma	  x for cations, = 0 for anions.										
+# For details, consult ref. 1.												
+# =============================================================================================												
+# The viscosity is calculated with a (modified) Jones-Dole equation:												
+#    viscos / viscos_0 = 1 + A * Sum(0.5 z_i m_i) + fan * Sum(B_i m_i + D_i m_i n_i)												
+# Parameters are for calculating the B and D terms:												
+#    -viscosity 9.35e-2 -8.31e-2 2.487e-2 4.49e-4 2.01e-2 1.570    0												
+#    #	   b0	  b1	  b2	 d1	  d2	 d3	tan					
+#    z_i is absolute charge number, m_i is molality of i												
+#    B_i = b0 + b1 exp(-b2 * tc)												
+#    fan = (2 - tan V_i / V_Cl-), corrects for the volume of anions												
+#    D_i = d1 * exp(-d2 tc)												
+#    n_i = (I^d3 * (1 + fI) + ((z_i^2 + z_i) / 2 · m_i)^d3) / (2 + fI), fI is an ionic strength term.												
+# For details, consult ref. 4.												
+#												
+# ref. 1: Appelo, Parkhurst and Post, 2014. Geochim. Cosmochim. Acta 125, 49–67.												
+# ref. 2: Procedures from ref. 1 using data compiled by Laliberté, 2009, J. Chem. Eng. Data 54, 1725.												
+# ref. 3: Appelo, 2017, Cem. Concr. Res. 101, 102-113.												
+# ref. 4: Appelo and Parkhurst in prep., for details see subroutine viscosity in transport.cpp												
+#												
+# =============================================================================================												
+# It remains the responsibility of the user to check the calculated results, for example with												
+#   measured solubilities as a function of (P, T).												

From e7f79ef2413934217d74ebb84f9c3fc4369e648d Mon Sep 17 00:00:00 2001
From: David Parkhurst <dlparkhurst@gmail.com>
Date: Wed, 12 Feb 2025 22:31:30 -0700
Subject: [PATCH 283/384] removed tabs before eol in stimela.dat. Updated
 RELEASE.TXT.

---
 RELEASE.TXT | 32 ++++++++++++++++++++++++++++++++
 1 file changed, 32 insertions(+)

diff --git a/RELEASE.TXT b/RELEASE.TXT
index 6d34bc1b..2b3cd3e1 100644
--- a/RELEASE.TXT
+++ b/RELEASE.TXT
@@ -1,5 +1,37 @@
 Version @PHREEQC_VER@: @PHREEQC_DATE@
+	-----------------
+	February 12, 2025
+	-----------------
+	PHREEQC: Added database stimela.dat, a database for use in
+	drinking-water and waste-water treatment from Peter de Moel and Omnisys.
+	Here is an excerpt of the initial lines of the database.
+	
+#  stimela.dat (version 3.8.6)						(stimela version of phreeqc.dat)						
+#  under development by Peter de Moel (Omnisys) for Stimela platform at Delft University of Technology												
+#  based on: phreeqc.dat (file date 2025-01-07, in IPhreeqcCOM-3.8.6-17100-x64.msi)												
+#  Stimela is focussed on modelling for water and waste water treatment												
+#  Further info on using PHREEQC for water treatment, and PHREEQC in Excel can be found on https://ac4e.omnisys.nl/
+												
+#  list of modifications: 												
+#  - added Amm (with master species AmmH+) as used in amm.dat for redox-uncoupled NH3 (for using Tony Appelo's input files)												
+#  - added [N-3] (with master species [N-3]H4+) as alternative for redox-uncoupled Amm (for readable chemical formula)												
+#  - added [Fe+2], [Mn+2] and [N+3] (with master species [Fe+2]+2 , [Mn+2]+2 and [N+3]O2-) for redox-uncoupled Fe+2, Mn+2 and NO2-												
+#  - added [C-4] and [S-2] (with master species [C-4]H4 and H2[S-2]) as alternatives for redox-uncoupled Mtg and Sg)												
+#  - added solid Vaterite (CaCO3) (included in Standard Methods 2330 (2010))												
+#  - unchanged analytic for solid Calcite (phreeqc 3.7.0. introduced modified version, deviated from Standard Methods 2330 - 2016)												
+#  - modified values for element_gfw according to Abridged Standard Atomic Weights from TSAW 2013 (CIAAW/IUPAC) (https://www.ciaaw.org/abridged-atomic-weights.htm)												
+#  end of list of modifications 												
 
+	
+	-----------------
+	February 12, 2025
+	-----------------
+	PHREEQC: Fixed bug in GasComp.cxx. The order of the options
+	was incorrect, which caused -p (pressure) to be misinterpreted
+	when reading GAS_PHASE_RAW.
+	
+	
+Version 3.8.6: January  7, 2025
 	-----------------
 	January 7, 2025
 	-----------------

From ec0212ded233929c14fc4bc5d6f0d61604ef3c8e Mon Sep 17 00:00:00 2001
From: David Parkhurst <dlparkhurst@gmail.com>
Date: Wed, 12 Feb 2025 22:31:30 -0700
Subject: [PATCH 284/384] removed tabs before eol in stimela.dat. Updated
 RELEASE.TXT.

---
 stimela.dat | 4228 +++++++++++++++++++++++++--------------------------
 1 file changed, 2114 insertions(+), 2114 deletions(-)

diff --git a/stimela.dat b/stimela.dat
index 7b06dca3..09f9c650 100644
--- a/stimela.dat
+++ b/stimela.dat
@@ -1,2129 +1,2129 @@
-#  stimela.dat (version 3.8.6)						(stimela version of phreeqc.dat)						
-#  under development by Peter de Moel (Omnisys) for Stimela platform at Delft University of Technology												
-#  based on: phreeqc.dat (file date 2025-01-07, in IPhreeqcCOM-3.8.6-17100-x64.msi)												
-#  Stimela is focussed on modelling for water and waste water treatment												
+#  stimela.dat (version 3.8.6)						(stimela version of phreeqc.dat)
+#  under development by Peter de Moel (Omnisys) for Stimela platform at Delft University of Technology
+#  based on: phreeqc.dat (file date 2025-01-07, in IPhreeqcCOM-3.8.6-17100-x64.msi)
+#  Stimela is focussed on modelling for water and waste water treatment
 #  Further info on using PHREEQC for water treatment, and PHREEQC in Excel can be found on https://ac4e.omnisys.nl/
-												
-#  list of modifications: 												
-#  - added Amm (with master species AmmH+) as used in amm.dat for redox-uncoupled NH3 (for using Tony Appelo's input files)												
-#  - added [N-3] (with master species [N-3]H4+) as alternative for redox-uncoupled Amm (for readable chemical formula)												
-#  - added [Fe+2], [Mn+2] and [N+3] (with master species [Fe+2]+2 , [Mn+2]+2 and [N+3]O2-) for redox-uncoupled Fe+2, Mn+2 and NO2-												
-#  - added [C-4] and [S-2] (with master species [C-4]H4 and H2[S-2]) as alternatives for redox-uncoupled Mtg and Sg)												
-#  - added solid Vaterite (CaCO3) (included in Standard Methods 2330 (2010))												
-#  - unchanged analytic for solid Calcite (phreeqc 3.7.0. introduced modified version, deviated from Standard Methods 2330 - 2016)												
-#  - modified values for element_gfw according to Abridged Standard Atomic Weights from TSAW 2013 (CIAAW/IUPAC) (https://www.ciaaw.org/abridged-atomic-weights.htm)												
-#  end of list of modifications 												
-												
-# File 1 = C:\GitPrograms\phreeqc3-1\database\phreeqc.dat, 22/05/2024  19:38, 1948 lines, 55817 bytes, md5=78b3659799b73ddca128328b6ee7533b												
-# Created 22 May 2024 19:55:37												
-# C:\3rdParty\lsp\lsp.exe -f2 -k=asis -ts phreeqc.dat												
-												
-# phreeqc.dat for calculating temperature and pressure dependence of reactions, and the specific conductance and viscosity of the solution. Based on:												
-#   diffusion coefficients and molal volumina of aqueous species, solubility and volume of minerals, and critical temperatures and pressures of gases in Peng-Robinson's EOS.												
-# Details are given at the end of this file.												
-												
-SOLUTION_MASTER_SPECIES												
+
+#  list of modifications: 
+#  - added Amm (with master species AmmH+) as used in amm.dat for redox-uncoupled NH3 (for using Tony Appelo's input files)
+#  - added [N-3] (with master species [N-3]H4+) as alternative for redox-uncoupled Amm (for readable chemical formula)
+#  - added [Fe+2], [Mn+2] and [N+3] (with master species [Fe+2]+2 , [Mn+2]+2 and [N+3]O2-) for redox-uncoupled Fe+2, Mn+2 and NO2-
+#  - added [C-4] and [S-2] (with master species [C-4]H4 and H2[S-2]) as alternatives for redox-uncoupled Mtg and Sg)
+#  - added solid Vaterite (CaCO3) (included in Standard Methods 2330 (2010))
+#  - unchanged analytic for solid Calcite (phreeqc 3.7.0. introduced modified version, deviated from Standard Methods 2330 - 2016)
+#  - modified values for element_gfw according to Abridged Standard Atomic Weights from TSAW 2013 (CIAAW/IUPAC) (https://www.ciaaw.org/abridged-atomic-weights.htm)
+#  end of list of modifications 
+
+# File 1 = C:\GitPrograms\phreeqc3-1\database\phreeqc.dat, 22/05/2024  19:38, 1948 lines, 55817 bytes, md5=78b3659799b73ddca128328b6ee7533b
+# Created 22 May 2024 19:55:37
+# C:\3rdParty\lsp\lsp.exe -f2 -k=asis -ts phreeqc.dat
+
+# phreeqc.dat for calculating temperature and pressure dependence of reactions, and the specific conductance and viscosity of the solution. Based on:
+#   diffusion coefficients and molal volumina of aqueous species, solubility and volume of minerals, and critical temperatures and pressures of gases in Peng-Robinson's EOS.
+# Details are given at the end of this file.
+
+SOLUTION_MASTER_SPECIES
 #							Modified acc. TSAW			calculated
-#element	species		alk	gfw_formula	element_gfw	# phreeqc.dat (if modified)			
-#												
+#element	species		alk	gfw_formula	element_gfw	# phreeqc.dat (if modified)
+#
 H		H+		-1	H		1.0080		1.008			1,008
-H(0)		H2		0	H							
-H(1)		H+		-1	0							
-E		e-		0	0.0		0					
+H(0)		H2		0	H
+H(1)		H+		-1	0
+E		e-		0	0.0		0
 O		H2O		0	O		15.999		# 16			15,999
-O(0)		O2		0	O							
-O(-2)		H2O		0	0							
+O(0)		O2		0	O
+O(-2)		H2O		0	0
 Ca		Ca+2		0	Ca		40.078		# 40.08			40,078
-Mg		Mg+2		0	Mg		24.305		# 24.312			
-Na		Na+		0	Na		22.990		# 22.9898			
-K		K+		0	K		39.098		# 39.102			
-Fe		Fe+2		0	Fe		55.845		# 55.847			
-Fe(+2)		Fe+2		0	Fe							
-Fe(+3)		Fe+3		-2	Fe							
-Mn		Mn+2		0	Mn		54.938					
-Mn(+2)		Mn+2		0	Mn							
-Mn(+3)		Mn+3		0	Mn							
-Al		Al+3		0	Al		26.982		# 26.9815			
-Ba		Ba+2		0	Ba		137.33		# 137.34			
-Sr		Sr+2		0	Sr		87.62					
-Si		H4SiO4		0	SiO2		28.085		# 28.0843			
-Cl		Cl-		0	Cl		35.45		# 35.453			
+Mg		Mg+2		0	Mg		24.305		# 24.312
+Na		Na+		0	Na		22.990		# 22.9898
+K		K+		0	K		39.098		# 39.102
+Fe		Fe+2		0	Fe		55.845		# 55.847
+Fe(+2)		Fe+2		0	Fe
+Fe(+3)		Fe+3		-2	Fe
+Mn		Mn+2		0	Mn		54.938
+Mn(+2)		Mn+2		0	Mn
+Mn(+3)		Mn+3		0	Mn
+Al		Al+3		0	Al		26.982		# 26.9815
+Ba		Ba+2		0	Ba		137.33		# 137.34
+Sr		Sr+2		0	Sr		87.62
+Si		H4SiO4		0	SiO2		28.085		# 28.0843
+Cl		Cl-		0	Cl		35.45		# 35.453
 C		CO3-2		2	HCO3		12.011		# 12.0111		12,011
-C(+4)		CO3-2		2	HCO3							
-C(-4)		CH4		0	CH4							
+C(+4)		CO3-2		2	HCO3
+C(-4)		CH4		0	CH4
 Alkalinity	CO3-2		1	Ca0.5(CO3)0.5	50.043		# 50.05			50,043
 S		SO4-2		0	SO4		32.06		# 32.064		32,06
-S(6)		SO4-2		0	SO4							
-S(-2)		HS-		1	S							
+S(6)		SO4-2		0	SO4
+S(-2)		HS-		1	S
 N		NO3-		0	N		14.007		# 14.0067		14,007
-N(+5)		NO3-		0	N							
-N(+3)		NO2-		0	N							
-N(0)		N2		0	N							
-N(-3)		NH4+		0	N				# 14.0067			
-# begin modification stimela.dat 												
-# uncommented Amm definitions 												
+N(+5)		NO3-		0	N
+N(+3)		NO2-		0	N
+N(0)		N2		0	N
+N(-3)		NH4+		0	N				# 14.0067
+# begin modification stimela.dat 
+# uncommented Amm definitions 
 Amm		AmmH+		0	AmmH		17.031		#			17,031
-# end modification stimela.dat												
-B		H3BO3		0	B		10.81					
-P		PO4-3		2	P		30.974		# 30.9738			
-F		F-		0	F		18.998		# 18.9984			
-Li		Li+		0	Li		6.94		# 6.939			
-Br		Br-		0	Br		79.904					
-Zn		Zn+2		0	Zn		65.38		# 65.37			
-Cd		Cd+2		0	Cd		112.41		# 112.4			
-Pb		Pb+2		0	Pb		207.2		# 207.19			
-Cu		Cu+2		0	Cu		63.546					
-Cu(+2)		Cu+2		0	Cu							
-Cu(+1)		Cu+1		0	Cu							
-# redox-uncoupled gases												
+# end modification stimela.dat
+B		H3BO3		0	B		10.81
+P		PO4-3		2	P		30.974		# 30.9738
+F		F-		0	F		18.998		# 18.9984
+Li		Li+		0	Li		6.94		# 6.939
+Br		Br-		0	Br		79.904
+Zn		Zn+2		0	Zn		65.38		# 65.37
+Cd		Cd+2		0	Cd		112.41		# 112.4
+Pb		Pb+2		0	Pb		207.2		# 207.19
+Cu		Cu+2		0	Cu		63.546
+Cu(+2)		Cu+2		0	Cu
+Cu(+1)		Cu+1		0	Cu
+# redox-uncoupled gases
 Hdg		Hdg		0	Hdg		2.016		#			H2  gas	2,016
 Oxg		Oxg		0	Oxg		31.998		# 32			O2  gas	31,998
 Mtg		Mtg		0	Mtg		16.043		# 16.032		CH4 gas	16,043
 Sg		H2Sg		0	H2Sg		34.076		# 34.064		H2S gas	34,076
 Ntg		Ntg		0	Ntg		28.014		# 28.0134		N2  gas	28,014
-# begin modification stimela.dat 												
-# added redox-uncoupled (inert) elements: [Fe+2], [Mn+2] and [N+3]												
-[Fe+2]		[Fe+2]+2	0	Fe		55.845					
-[Mn+2]		[Mn+2]+2	0	Mn		54.938					
-[N+3]		[N+3]O2-	0	N		14.007					
-# redox_uncoupled elements Amm (NH3), Mtg (CH4) and Sg (H2S) are not readable chemical formula												
-# replaced with uniform notation for redox-uncoupled (inert) elements: [N-3], [C-4] and [S-2]												
-[N-3]		[N-3]H4+	0	NH4		14.007		# Amm = [N-3]H3 			
-[C-4]		[C-4]H4		0	CH4		12.011		# Mtg = [C-4]H4			
-[S-2]		H2[S-2]		0	H2S		32.06		# Sg  = [S-2]			
-# uniform notation omitted for Oxg (O2), Hdg (H2) and Ntg (N2), to limit modifications from phreeqc.dat   												
-# end modification stimela.dat												
-SOLUTION_SPECIES												
-H+ = H+												
-	-gamma 9 0											
-	-viscosity 9.35e-2 -8.31e-2 2.487e-2 4.49e-4 2.01e-2 1.57 # for viscosity parameters see ref. 4											
-	-dw 9.31e-9 838 6.96 -2.285 0.206 24.01 0											
-	# Dw(25 C) dw_T a    a2    visc  a3    a_v_dif											
-	# Dw(TK) = 9.31e-9 * exp(838 / TK - 838 / 298.15) * viscos_0_25 / viscos_0_tc											
-	# a = DH ion size, a2 = exponent, visc = viscosity exponent, a3(H+) = 24.01 = new dw calculation from A.D. 2024, a_v_dif = exponent in (viscos_0_tc / viscos)^a_v_dif for tracer diffusion.											
-												
-	# For SC, Dw(TK) *=  (viscos_0_tc / viscos)^visc (visc = 0.206 for H+)											
-	# a3 > 5 or a3 = 0 or not defined ? ka = DH_B * a * (1 + (vm - v0))^a2 * mu^0.5, in Onsager-Falkenhagen eqn. (For H+, the reference ion, vm = v0 = 0, a *= (1 + mu)^a2.)											
-	# a3 = -10 ? ka = DH_B * a * mu^a2  (Define a3 = -10, not used in this database.) (a3 = 24.01 for H+, a flag.)											
-	# -3 < a3 < 4 ? ka = DH_B * a2 * mu^0.5 / (1 + mu^a3), Appelo, 2017: Dw(I) = Dw(TK) * exp(-a * DH_A * z * sqrt_mu / (1 + ka)) (Sr+2 in this database)											
-												
-	# If a_v_dif <> 0, Dw(TK) *= (viscos_0_tc / viscos)^a_v_dif in TRANSPORT.											
-e- = e-												
-H2O = H2O												
-	-dw 2.299e-9 -254											
-	# H2O + 0.01e- = H2O-0.01; -log_k -9 # aids convergence											
-Li+ = Li+												
-	-gamma 6 0 # The apparent volume parameters are defined in ref. 1 & 2											
-	-Vm -0.419 -0.069 13.16 -2.78 0.416 0 0.296 -12.4 -2.74e-3 1.26 # ref. 2 and Ellis, 1968, J. Chem. Soc. A, 1138											
-	-viscosity 0.162 -2.45e-2 3.73e-2 9.7e-4 8.1e-4 2.087 # < 10 M LiCl											
-	-dw 1.03e-9 -14 4.03 0.8341 1.679											
-Na+ = Na+												
-	-gamma 4 0.075											
-	-gamma 4.08 0.082 # halite solubility											
-	-Vm 2.28 -4.38 -4.1 -0.586 0.09 4 0.3 52 -3.33e-3 0.566											
-	# -Vm   2.28  -4.38  -4.1  -0.586  0.09  4  0.3  52  -3.33e-3  0.45 # for densities (rho) when I > 3.											
-	-viscosity 0.1387 -8.66e-2 1.25e-2 1.45e-2 7.5e-3 1.062											
-	-dw 1.33e-9 75 3.627 0 0.7037											
-K+ = K+												
-	-gamma 3.5 0.015											
-	-Vm 3.322 -1.473 6.534 -2.712 9.06e-2 3.5 0 29.7 0 1											
-	-viscosity 0.116 -0.191 1.52e-2 1.4e-2 2.59e-2 0.9028											
-	-dw 1.96e-9 254 3.484 0 0.1964											
-Mg+2 = Mg+2												
-	-gamma 5.5 0.2											
-	-Vm -1.41 -8.6 11.13 -2.39 1.332 5.5 1.29 -32.9 -5.86e-3 1											
-	-viscosity 0.426 0 0 1.66e-3 4.32e-3 2.461											
-	-dw 0.705e-9 -4 5.569 0 1.047											
-Ca+2 = Ca+2												
-	-gamma 5 0.165											
-	-Vm -0.3456 -7.252 6.149 -2.479 1.239 5 1.6 -57.1 -6.12e-3 1											
-	-viscosity 0.359 -0.158 4.2e-2 1.5e-3 8.04e-3 2.3 # ref. 4, CaCl2 < 6 M											
-	-dw 0.792e-9 34 5.411 0 1.046											
-Sr+2 = Sr+2												
-	-gamma 5.26 0.121											
-	-Vm -1.57e-2 -10.15 10.18 -2.36 0.86 5.26 0.859 -27 -4.1e-3 1.97											
-	-viscosity 0.472 -0.252 5.51e-3 3.67e-3 0 1.876											
-	-dw 0.794e-9 149 0.805 1.961 1e-9 0.7876											
-Ba+2 = Ba+2												
-	-gamma 5 0											
-	-gamma 4 0.153 # Barite solubility											
-	-Vm 2.063 -10.06 1.9534 -2.36 0.4218 5 1.58 -12.03 -8.35e-3 1											
-	-viscosity 0.338 -0.227 1.39e-2 3.07e-2 0 0.768											
-	-dw 0.848e-9 174 10.53 0 3											
-Fe+2 = Fe+2												
-	-gamma 6 0											
-	-Vm -0.3255 -9.687 1.536 -2.379 0.3033 6 -4.21e-2 39.7 0 1											
-	-dw 0.719e-9											
-Mn+2 = Mn+2												
-	-gamma 6 0											
-	-Vm -1.1 -8.03 4.08 -2.45 1.4 6 8.07 0 -1.51e-2 0.118											
-	-dw 0.688e-9											
-Al+3 = Al+3												
-	-gamma 9 0											
-	-Vm -2.28 -17.1 10.9 -2.07 2.87 9 0 0 5.5e-3 1 # ref. 2 and Barta and Hepler, 1986, Can. J.C. 64, 353											
-	-dw 0.559e-9											
-H4SiO4 = H4SiO4												
-	-Vm 10.5 1.7 20 -2.7 0.1291 # supcrt  2*H2O in a1											
-	-dw 1.1e-9											
-Cl- = Cl-												
-	-gamma 3.5 0.015											
-	-gamma 3.63 0.017 # cf. pitzer.dat											
-	-Vm 4.465 4.801 4.325 -2.847 1.748 0 -0.331 20.16 0 1											
-	-viscosity 0 0 0 0 0 0 1 # the reference solute											
-	-dw 2.033e-9 216 3.16 0.2071 0.7432											
-CO3-2 = CO3-2												
-	-gamma 5.4 0											
-	-Vm 6.09 -2.78 -0.405 -5.3 5.02 0 0.169 101 -1.38e-2 0.9316											
-	-viscosity -0.5 0.6521 5.44e-3 1.06e-3 -2.18e-2 1.208 -2.147											
-	-dw 0.955e-9 -103 2.246 7.13e-2 0.3686											
-SO4-2 = SO4-2												
-	-gamma 5 -0.04											
-	-Vm -7.77 43.17 176 -51.45 3.794 0 42.99 -541 -0.145 0.45 # with analytical_expressions for log K of NaSO4-, KSO4- & MgSO4, 0 - 200 oC											
-	-viscosity -0.3 0.501 2.57e-3 0.195 3.14e-2 2.015 0.605											
-	-dw 1.07e-9 -114 17 6.02e-2 4.94e-2											
-NO3- = NO3-												
-	-gamma 3 0											
-	-Vm 6.32 6.78 0 -3.06 0.346 0 0.93 0 -0.012 1											
-	-viscosity 8.37e-2 -0.458 1.54e-2 0.34 1.79e-2 5.02e-2 0.7381											
-	-dw 1.9e-9 104 1.11											
-# begin modification stimela.dat 												
-# uncommented Amm definitions 												
-AmmH+ = AmmH+												
-	-gamma 2.5 0											
-	-Vm 5.35 2.345 3.72 -2.88 1.55 2.5 -4.54 217 2.344e-2 0.569											
-	-viscosity 9.9e-2 -0.159 1.36e-2 6.51e-3 3.21e-2 0.972											
-	-dw 1.98e-9 203 1.47 2.644 6.81e-2											
-# added [N-3]H4+, [N+3]O2-, [Fe+2]+2 and [Mn+2]+2												
-[N-3]H4+ = [N-3]H4+												
-	-gamma 2.5 0											
-	-Vm 5.35 2.345 3.72 -2.88 1.55 2.5 -4.54 217 2.344e-2 0.569											
-	-viscosity 9.9e-2 -0.159 1.36e-2 6.51e-3 3.21e-2 0.972											
-	-dw 1.98e-9 203 1.47 2.644 6.81e-2											
-[N+3]O2- = [N+3]O2-												
-	-gamma 3 0											
-	-Vm 5.5864 5.859 3.4472 -3.0212 1.1847 # supcrt											
-	-dw 1.91e-9											
-[Fe+2]+2 = [Fe+2]+2												
-	-gamma 6 0											
-	-Vm -0.3255 -9.687 1.536 -2.379 0.3033 6 -4.21e-2 39.7 0 1											
-	-dw 0.719e-9											
-[Mn+2]+2 = [Mn+2]+2												
-	-gamma 6 0											
-	-Vm -1.1 -8.03 4.08 -2.45 1.4 6 8.07 0 -1.51e-2 0.118											
-	-dw 0.688e-9											
-# end modification stimela.dat												
-H3BO3 = H3BO3												
-	-Vm 7.0643 8.8547 3.5844 -3.1451 -0.2 # supcrt											
-	-dw 1.1e-9											
-PO4-3 = PO4-3												
-	-gamma 4 0											
-	-Vm 1.24 -9.07 9.31 -2.4 5.61 0 0 0 -1.41e-2 1											
-	-dw 0.612e-9											
-F- = F-												
-	-gamma 3.5 0											
-	-Vm 0.928 1.36 6.27 -2.84 1.84 0 0 -0.318 0 1											
-	-viscosity 0 2.85e-2 1.35e-2 6.11e-2 4.38e-3 1.384 0.586											
-	-dw 1.46e-9 -36 4.352											
-Br- = Br-												
-	-gamma 3 0											
-	-Vm 6.72 2.85 4.21 -3.14 1.38 0 -9.56e-2 7.08 -1.56e-3 1											
-	-viscosity -6.98e-2 -0.141 1.78e-2 0.159 7.76e-3 6.25e-2 0.859											
-	-dw 2.09e-9 208 3.5 0 0.5737											
-Zn+2 = Zn+2												
-	-gamma 5 0											
-	-Vm -1.96 -10.4 14.3 -2.35 1.46 5 -1.43 24 1.67e-2 1.11											
-	-dw 0.715e-9											
-Cd+2 = Cd+2												
-	-Vm 1.63 -10.7 1.01 -2.34 1.47 5 0 0 0 1											
-	-dw 0.717e-9											
-Pb+2 = Pb+2												
-	-Vm -0.0051 -7.7939 8.8134 -2.4568 1.0788 4.5 # supcrt											
-	-dw 0.945e-9											
-Cu+2 = Cu+2												
-	-gamma 6 0											
-	-Vm -1.13 -10.5 7.29 -2.35 1.61 6 9.78e-2 0 3.42e-3 1											
-	-dw 0.733e-9											
-# redox-uncoupled gases												
-Hdg = Hdg # H2												
-	-Vm 6.52 0.78 0.12 # supcrt											
-	-dw 5.13e-9											
-Oxg = Oxg # O2												
-	-Vm 5.7889 6.3536 3.2528 -3.0417 -0.3943 # supcrt											
-	-dw 2.35e-9											
-Mtg = Mtg # CH4												
-	-Vm 9.01 -1.11 0 -1.85 -1.5 # Hnedkovsky et al., 1996, JCT 28, 125											
-	-dw 1.85e-9											
-Ntg = Ntg # N2												
-	-Vm 7 # Pray et al., 1952, IEC 44 1146											
-	-dw 1.96e-9 -90 # Cadogan et al. 2014, JCED 59, 519											
-H2Sg = H2Sg # H2S												
-	-Vm 1.39 28.3 0 -7.22 -0.59 # Hnedkovsky et al., 1996, JCT 28, 125											
-	-dw 2.1e-9											
-# begin modification stimela.dat 												
-[C-4]H4 = [C-4]H4 # CH4												
-	-Vm 9.01 -1.11 0 -1.85 -1.5 # Hnedkovsky et al., 1996, JCT 28, 125											
-	-dw 1.85e-9											
-H2[S-2] = H2[S-2] # H2S												
-	-Vm 1.39 28.3 0 -7.22 -0.59 # Hnedkovsky et al., 1996, JCT 28, 125											
-	-dw 2.1e-9											
-# end modification stimela.dat												
-# aqueous species												
-H2O = OH- + H+												
-	-analytic 293.29227 0.1360833 -10576.913 -123.73158 0 -6.996455e-5											
-	-gamma 3.5 0											
-	-Vm -9.66 28.5 80 -22.9 1.89 0 1.09 0 0 1											
-	-viscosity -2.26e-2 0.106 2.184e-2  -3.2e-3 0 0.4082 -1.634 # < 5 M Li,Na,KOH											
-	-dw 5.27e-9 478 0.8695											
-2 H2O = O2 + 4 H+ + 4 e-												
-	-log_k -86.08											
-	-delta_h 134.79 kcal											
-	-Vm 5.7889 6.3536 3.2528 -3.0417 -0.3943 # supcrt											
-	-dw 2.35e-9											
-2 H+ + 2 e- = H2												
-	-log_k -3.15											
-	-delta_h -1.759 kcal											
-	-Vm 6.52 0.78 0.12 # supcrt											
-	-dw 5.13e-9											
-H+ + Cl- = HCl												
-	-log_k -0.5											
-	-analytical_expression 0.334 -2.684e-3 1.015 # from Pitzer.dat, up to 15 M HCl, 0 - 50°C											
-	-gamma 0 0.4256											
-	-viscosity 0.921 -0.765 8.32e-3 8.25e-4 2.53e-3 4.223											
-CO3-2 + H+ = HCO3-												
-	-log_k 10.329;  -delta_h -3.561 kcal											
-	-analytic 107.8871 0.03252849 -5151.79 -38.92561 563713.9											
-	-gamma 5.4 0											
-	-Vm 10.26 -2.92 -12.58 -0.241 2.23 0 -5.49 320 2.83e-2 1.144											
-	-viscosity -0.6 1.366 -1.216e-2 0e-2 3.139e-2 -1.135 1.253											
-	-dw 1.18e-9 -190 11.386											
-CO3-2 + 2 H+ = CO2 + H2O												
-	-log_k 16.681											
-	-delta_h -5.738 kcal											
-	-analytic 464.1965 0.09344813 -26986.16 -165.75951 2248628.9											
-	-Vm 7.29 0.92 2.07 -1.23 -1.6 # McBride et al. 2015, JCED 60, 171											
-	-gamma 0 0.066 # Rumpf et al. 1994, J. Sol. Chem. 23, 431											
-	-viscosity 6.8e-3 9.03e-2 3.27e-2 0 0 0 0.18											
-	-dw 1.92e-9 -120 # TK dependence from Cadogan et al. 2014, , JCED 59, 519											
-2 CO2 = (CO2)2 # activity correction for CO2 solubility at high P, T												
-	-log_k -1.8											
-	-analytical_expression 8.68 -0.0103 -2190											
-	-Vm 14.58 1.84 4.14 -2.46 -3.2											
-	-viscosity 1.36e-2 0.1806 3.27e-2 0 0 0 0.36											
-	-dw 1.92e-9 -120 # TK dependence from Cadogan et al. 2014, , JCED 59, 519											
-CO3-2 + 10 H+ + 8 e- = CH4 + 3 H2O												
-	-log_k 41.071											
-	-delta_h -61.039 kcal											
-	-Vm 9.01 -1.11 0 -1.85 -1.5 # Hnedkovsky et al., 1996, JCT 28, 125											
-	-dw 1.85e-9											
-SO4-2 + H+ = HSO4-												
-	-log_k 1.988;  -delta_h 3.85 kcal											
-	-analytic -56.889 0.006473 2307.9 19.8858											
-	-Vm 8.2 9.259 2.1108 -3.1618 1.1748 0 -0.3 15 0 1											
-	-viscosity 0.5 -6.97e-2 6.07e-2 1e-5 -0.1333 0.4865 0.7987											
-	-dw 1.22e-9 1000 15 2.861											
-HS- = S-2 + H+												
-	-log_k -12.918											
-	-delta_h 12.1 kcal											
-	-gamma 5 0											
-	-dw 0.731e-9											
-SO4-2 + 9 H+ + 8 e- = HS- + 4 H2O												
-	-log_k 33.65											
-	-delta_h -60.14 kcal											
-	-gamma 3.5 0											
-	-Vm 5.0119 4.9799 3.4765 -2.9849 1.441 # supcrt											
-	-dw 1.73e-9											
-HS- + H+ = H2S												
-	-log_k 6.994; -delta_h -5.3 kcal											
-	-analytical -11.17 0.02386 3279											
-	-Vm 1.39 28.3 0 -7.22 -0.59 # Hnedkovsky et al., 1996, JCT 28, 125											
-	-dw 2.1e-9											
-2 H2S = (H2S)2 # activity correction for H2S solubility at high P, T												
-	-analytical_expression 10.227 -0.01384 -2200											
-	-Vm 36.41 -71.95 0 0 2.58											
-	-dw 2.1e-9											
-H2Sg = HSg- + H+												
-	-log_k -6.994; -delta_h 5.3 kcal											
-	-analytical_expression 11.17 -0.02386 -3279											
-	-gamma 3.5 0											
-	-Vm 5.0119 4.9799 3.4765 -2.9849 1.441 # supcrt											
-	-dw 1.73e-9											
-2 H2Sg = (H2Sg)2 # activity correction for H2S solubility at high P, T												
-	-analytical_expression 10.227 -0.01384 -2200											
-	-Vm 36.41 -71.95 0 0 2.58											
-	-dw 2.1e-9											
-# begin modification stimela.dat 												
-H2[S-2] = H[S-2]- + H+												
-	-log_k -6.994; -delta_h 5.3 kcal											
-	-analytical_expression 11.17 -0.02386 -3279											
-	-gamma 3.5 0											
-	-Vm 5.0119 4.9799 3.4765 -2.9849 1.441 # supcrt											
-	-dw 1.73e-9	1.73e-9										
-2 H2[S-2] = (H2[S-2])2 # activity correction for H2S solubility at high P, T												
-	-analytical_expression 10.227 -0.01384 -2200											
-	-Vm 36.41 -71.95 0 0 2.58											
-	-dw 2.1e-9											
-# end modification stimela.dat												
-NO3- + 2 H+ + 2 e- = NO2- + H2O												
-	-log_k 28.57											
-	-delta_h -43.76 kcal											
-	-gamma 3 0											
-	-Vm 5.5864 5.859 3.4472 -3.0212 1.1847 # supcrt											
-	-dw 1.91e-9											
-2 NO3- + 12 H+ + 10 e- = N2 + 6 H2O												
-	-log_k 207.08											
-	-delta_h -312.13 kcal											
-	-Vm 7 # Pray et al., 1952, IEC 44 1146											
-	-dw 1.96e-9 -90 # Cadogan et al. 2014, JCED 59, 519											
-NO3- + 10 H+ + 8 e- = NH4+ + 3 H2O												
-	-log_k 119.077											
-	-delta_h -187.055 kcal											
-	-gamma 2.5 0											
-	-Vm 5.35 2.345 3.72 -2.88 1.55 2.5 -4.54 217 2.344e-2 0.569											
-	-viscosity 9.9e-2 -0.159 1.36e-2 6.51e-3 3.21e-2 0.972											
-	-dw 1.98e-9 203 1.47 2.644 6.81e-2											
-# begin modification stimela.dat 												
-# uncommented Amm definitions 												
-AmmH+ = Amm + H+												
-	-log_k -9.252											
-	-delta_h 12.48 kcal											
-	-analytic 0.6322 -0.001225 -2835.76											
-	-Vm 6.69 2.8 3.58 -2.88 1.43											
-	-viscosity 0.08 0 0 7.82e-3 -0.134 -0.986											
-	-dw 2.28e-9											
-# definition [N-3]H3 												
-[N-3]H4+ = [N-3]H3 + H+												
-	-log_k -9.252											
-	-delta_h 12.48 kcal											
-	-analytic 0.6322 -0.001225 -2835.76											
-	-Vm 6.69 2.8 3.58 -2.88 1.43											
-	-viscosity 0.08 0 0 7.82e-3 -0.134 -0.986											
-	-dw 2.28e-9											
-# end modification stimela.dat												
-NH4+ = NH3 + H+												
-	-log_k -9.252											
-	-delta_h 12.48 kcal											
-	-analytic 0.6322 -0.001225 -2835.76											
-	-Vm 6.69 2.8 3.58 -2.88 1.43											
-	-viscosity 0.08 0 0 7.82e-3 -0.134 -0.986											
-	-dw 2.28e-9											
-# begin modification stimela.dat 												
-# uncommented Amm definitions 												
-AmmH+ + SO4-2 = AmmHSO4-												
-	-gamma 2.08 -0.0416											
-	-log_k	1.211; -delta_h 8.56 kJ										
-	-Vm -8.78 0 -36.09 0 -8.60 0 87.62 0 -0.3123 0.1172											
-	-viscosity 0 0.116 -8.6e-3 0.159 -9.3e-3 0.522 0.627											
-	-dw 0.9e-9 100 2.1 2 0											
-# definition [N-3]H4SO4- 												
-[N-3]H4+ + SO4-2 = [N-3]H4SO4-												
-	-gamma 2.08 -0.0416											
-	-log_k	1.211; -delta_h 8.56 kJ										
-	-Vm -8.78 0 -36.09 0 -8.60 0 87.62 0 -0.3123 0.1172											
-	-viscosity 0 0.116 -8.6e-3 0.159 -9.3e-3 0.522 0.627											
-	-dw 0.9e-9 100 2.1 2 0											
-# end modification stimela.dat												
-NH4+ + SO4-2 = NH4SO4-												
-	-gamma 2.08 -0.0416											
-	-log_k	1.211; -delta_h 8.56 kJ										
-	-Vm -8.78 0 -36.09 0 -8.60 0 87.62 0 -0.3123 0.1172											
-	-viscosity 0 0.116 -8.6e-3 0.159 -9.3e-3 0.522 0.627											
-	-dw 0.9e-9 100 2.1 2 0											
-H3BO3 = H2BO3- + H+												
-	-log_k -9.24											
-	-delta_h 3.224 kcal											
-H3BO3 + F- = BF(OH)3-												
-	-log_k -0.4											
-	-delta_h 1.85 kcal											
-H3BO3 + 2 F- + H+ = BF2(OH)2- + H2O												
-	-log_k 7.63											
-	-delta_h 1.618 kcal											
-H3BO3 + 2 H+ + 3 F- = BF3OH- + 2 H2O												
-	-log_k 13.67											
-	-delta_h -1.614 kcal											
-H3BO3 + 3 H+ + 4 F- = BF4- + 3 H2O												
-	-log_k 20.28											
-	-delta_h -1.846 kcal											
-PO4-3 + H+ = HPO4-2												
-	-log_k 12.346											
-	-delta_h -3.53 kcal											
-	-gamma 5 0											
-	-dw 0.69e-9											
-	-Vm 3.52 1.09 8.39 -2.82 3.34 0 0 0 0 1											
-PO4-3 + 2 H+ = H2PO4-												
-	-log_k 19.553											
-	-delta_h -4.52 kcal											
-	-gamma 5.4 0											
-	-Vm 5.58 8.06 12.2 -3.11 1.3 0 0 0 1.62e-2 1											
-	-dw 0.846e-9											
-PO4-3 + 3 H+ = H3PO4												
-	log_k 21.721 # log_k and delta_h from minteq.v4.dat, NIST46.3											
-	delta_h -10.1 kJ											
-	-Vm 7.47 12.4 6.29 -3.29 0											
-H+ + F- = HF												
-	-log_k 3.18											
-	-delta_h 3.18 kcal											
-	-analytic -2.033 0.012645 429.01											
-	-Vm 3.4753 .7042 5.4732 -2.8081 -.0007 # supcrt											
-H+ + 2 F- = HF2-												
-	-log_k 3.76											
-	-delta_h 4.55 kcal											
-	-Vm 5.2263 4.9797 3.7928 -2.9849 1.2934 # supcrt											
-Ca+2 + H2O = CaOH+ + H+												
-	-log_k -12.78											
-Ca+2 + CO3-2 = CaCO3												
-	-log_k 3.224; -delta_h 3.545 kcal											
-	-analytic -1228.732 -0.29944 35512.75 485.818											
-	-dw 4.46e-10 # complexes: calc'd with the Pikal formula											
-	-Vm -.243 -8.3748 9.0417 -2.4328 -.03 # supcrt											
-Ca+2 + CO3-2 + H+ = CaHCO3+												
-	-log_k 10.91; -delta_h 4.38 kcal											
-	-analytic -6.009 3.377e-2 2044											
-	-gamma 6 0											
-	-Vm 30.19 .01 5.75 -2.78 .308 5.4											
-	-dw 5.06e-10											
-Ca+2 + SO4-2 = CaSO4												
-	-log_k 2.25											
-	-delta_h 1.325 kcal											
-	-dw 4.71e-10											
-	-Vm 2.791 -.9666 6.13 -2.739 -.001 # supcrt											
-Ca+2 + HSO4- = CaHSO4+												
-	-log_k 1.08											
-Ca+2 + PO4-3 = CaPO4-												
-	-log_k 6.459											
-	-delta_h 3.1 kcal											
-	-gamma 5.4 0											
-Ca+2 + HPO4-2 = CaHPO4												
-	-log_k 2.739											
-	-delta_h 3.3 kcal											
-Ca+2 + H2PO4- = CaH2PO4+												
-	-log_k 1.408											
-	-delta_h 3.4 kcal											
-	-gamma 5.4 0											
-# Ca+2 + F- = CaF+												
-	# -log_k 0.94											
-	# -delta_h 4.120 kcal											
-	# -gamma 5.5  0.0											
-	# -Vm   .9846  -5.3773  7.8635  -2.5567  .6911 5.5 # supcrt											
-Mg+2 + H2O = MgOH+ + H+												
-	-log_k -11.44											
-	-delta_h 15.952 kcal											
-	-gamma 6.5 0											
-Mg+2 + CO3-2 = MgCO3												
-	-log_k 2.98											
-	-delta_h 2.713 kcal											
-	-analytic 0.991 0.00667											
-	-Vm -0.5837 -9.2067 9.3687 -2.3984 -.03 # supcrt											
-	-dw 4.21e-10											
-Mg+2 + H+ + CO3-2 = MgHCO3+												
-	-log_k 11.399											
-	-delta_h -2.771 kcal											
-	-analytic 48.6721 0.03252849 -2614.335 -18.00263 563713.9											
-	-gamma 4 0											
-	-Vm 2.7171 -1.1469 6.2008 -2.7316 .5985 4 # supcrt											
-	-dw 4.78e-10											
-Mg+2 + SO4-2 = MgSO4												
-	-gamma 0 0.2											
-	-log_k 2.42; -delta_h 19 kJ											
-	-analytical_expression 0 9.64e-3 -136 # mean salt gamma from Pitzer.dat and epsomite/hexahydrite/kieserite solubilities, 0 - 200 oC											
-	-Vm 8.65 -10.21 29.58 -18.6 1.061											
-	-viscosity 0.318 -5.4e-4 -3.42e-2 0.708 3.7e-3 0.696											
-	-dw 4.45e-10											
-SO4-2 + MgSO4 = Mg(SO4)2-2												
-	-gamma 7 0.047											
-	-log_k 0.52; -delta_h -13.6 kJ											
-	-analytical_expression 0 -1.51e-3 0 0 8.604e4 # mean salt gamma from Pitzer.dat and epsomite/hexahydrite/kieserite solubilities, 0 - 200 oC											
-	-Vm -8.14 -62.2 -15.96 3.29 -3.01 0 150 0 0.153 3.79e-2											
-	-viscosity -0.169 5e-4 -5.69e-2 0.11 2.03e-3 2.027 -1e-3											
-	-dw 0.845e-9 -200 8 0 0.965											
-Mg+2 + PO4-3 = MgPO4-												
-	-log_k 6.589											
-	-delta_h 3.1 kcal											
-	-gamma 5.4 0											
-Mg+2 + HPO4-2 = MgHPO4												
-	-log_k 2.87											
-	-delta_h 3.3 kcal											
-Mg+2 + H2PO4- = MgH2PO4+												
-	-log_k 1.513											
-	-delta_h 3.4 kcal											
-	-gamma 5.4 0											
-Mg+2 + F- = MgF+												
-	-log_k 1.82											
-	-delta_h 3.2 kcal											
-	-gamma 4.5 0											
-	-Vm .6494 -6.1958 8.1852 -2.5229 .9706 4.5 # supcrt											
-# Na+ + OH- = NaOH												
-	# -log_k -14.7 # remove this complex											
-Na+ + HCO3- = NaHCO3												
-	-log_k -0.06; -delta_h 21 kJ											
-	-gamma 0 0.2											
-	-Vm 7.95 0 0 0 0.609											
-	-viscosity -4e-2 -2.717 1.67e-5											
-	-dw 6.73e-10											
-Na+ + SO4-2 = NaSO4-												
-	-gamma 5.5 0											
-	-log_k 0.6; -delta_h -14.4 kJ											
-	-analytical_expression 255.903 0.10057 0 -1.11138e2 -8.5983e5 # mirabilite/thenardite solubilities, 0 - 200 oC											
-	-Vm 1.99 -10.78 21.88 -12.7 1.601 5 32.38 501 1.565e-2 0.2325											
-	-viscosity 0.2 -5.93e-2 -4e-4 8.46e-3 1.78e-3 2.308 -0.208											
-	-dw 1.13e-9 -23 8.5 0.392 0.521											
-Na+ + HPO4-2 = NaHPO4-												
-	-log_k 0.29											
-	-gamma 5.4 0											
-	-Vm 5.2 8.1 13 -3 0.9 0 0 1.62e-2 1											
-Na+ + F- = NaF												
-	-log_k -0.24											
-	-Vm 2.7483 -1.0708 6.1709 -2.7347 -.03 # supcrt											
-K+ + HCO3- = KHCO3												
-	-log_k -0.35;  -delta_h 12 kJ											
-	-gamma 0 9.4e-3											
-	-Vm 9.48 0 0 0 -0.542											
-	-viscosity 0.7 -1.289 9e-2											
-K+ + SO4-2 = KSO4-												
-	-gamma 5.4 0.19											
-	-log_k 0.6; -delta_h -10.4 kJ											
-	-analytical_expression -3.0246 9.986e-3 0 0 1.093e5 # arcanite solubility, 0 - 200 oC											
-	-Vm 13.48 -18.03 61.74 -19.6 2.046 5.4 -17.32 0 0.1522 1.919											
-	-viscosity -1 1.06 1e-4 -0.464 3.78e-2 0.539 -0.69											
-	-dw 0.9e-9 63 8.48 0 1.8											
-K+ + HPO4-2 = KHPO4-												
-	-log_k 0.29											
-	-gamma 5.4 0											
-	-Vm 5.4 8.1 19 -3.1 0.7 0 0 0 1.62e-2 1											
-Fe+2 + H2O = FeOH+ + H+												
-	-log_k -9.5											
-	-delta_h 13.2 kcal											
-	-gamma 5 0											
-Fe+2 + 3 H2O = Fe(OH)3- + 3 H+												
-	-log_k -31											
-	-delta_h 30.3 kcal											
-	-gamma 5 0											
-Fe+2 + Cl- = FeCl+												
-	-log_k 0.14											
-Fe+2 + CO3-2 = FeCO3												
-	-log_k 4.38											
-Fe+2 + HCO3- = FeHCO3+												
-	-log_k 2											
-Fe+2 + SO4-2 = FeSO4												
-	-log_k 2.25											
-	-delta_h 3.23 kcal											
-	-Vm -13 0 123											
-Fe+2 + HSO4- = FeHSO4+												
-	-log_k 1.08											
-Fe+2 + 2 HS- = Fe(HS)2												
-	-log_k 8.95											
-Fe+2 + 3 HS- = Fe(HS)3-												
-	-log_k 10.987											
-Fe+2 + HPO4-2 = FeHPO4												
-	-log_k 3.6											
-Fe+2 + H2PO4- = FeH2PO4+												
-	-log_k 2.7											
-	-gamma 5.4 0											
-Fe+2 + F- = FeF+												
-	-log_k 1											
-Fe+2 = Fe+3 + e-												
-	-log_k -13.02											
-	-delta_h 9.68 kcal											
-	-gamma 9 0											
-Fe+3 + H2O = FeOH+2 + H+												
-	-log_k -2.19											
-	-delta_h 10.4 kcal											
-	-gamma 5 0											
-Fe+3 + 2 H2O = Fe(OH)2+ + 2 H+												
-	-log_k -5.67											
-	-delta_h 17.1 kcal											
-	-gamma 5.4 0											
-Fe+3 + 3 H2O = Fe(OH)3 + 3 H+												
-	-log_k -12.56											
-	-delta_h 24.8 kcal											
-Fe+3 + 4 H2O = Fe(OH)4- + 4 H+												
-	-log_k -21.6											
-	-delta_h 31.9 kcal											
-	-gamma 5.4 0											
-Fe+2 + 2 H2O = Fe(OH)2 + 2 H+												
-	-log_k -20.57											
-	-delta_h 28.565 kcal											
-2 Fe+3 + 2 H2O = Fe2(OH)2+4 + 2 H+												
-	-log_k -2.95											
-	-delta_h 13.5 kcal											
-3 Fe+3 + 4 H2O = Fe3(OH)4+5 + 4 H+												
-	-log_k -6.3											
-	-delta_h 14.3 kcal											
-Fe+3 + Cl- = FeCl+2												
-	-log_k 1.48											
-	-delta_h 5.6 kcal											
-	-gamma 5 0											
-Fe+3 + 2 Cl- = FeCl2+												
-	-log_k 2.13											
-	-gamma 5 0											
-Fe+3 + 3 Cl- = FeCl3												
-	-log_k 1.13											
-Fe+3 + SO4-2 = FeSO4+												
-	-log_k 4.04											
-	-delta_h 3.91 kcal											
-	-gamma 5 0											
-Fe+3 + HSO4- = FeHSO4+2												
-	-log_k 2.48											
-Fe+3 + 2 SO4-2 = Fe(SO4)2-												
-	-log_k 5.38											
-	-delta_h 4.6 kcal											
-Fe+3 + HPO4-2 = FeHPO4+												
-	-log_k 5.43											
-	-delta_h 5.76 kcal											
-	-gamma 5 0											
-Fe+3 + H2PO4- = FeH2PO4+2												
-	-log_k 5.43											
-	-gamma 5.4 0											
-Fe+3 + F- = FeF+2												
-	-log_k 6.2											
-	-delta_h 2.7 kcal											
-	-gamma 5 0											
-Fe+3 + 2 F- = FeF2+												
-	-log_k 10.8											
-	-delta_h 4.8 kcal											
-	-gamma 5 0											
-Fe+3 + 3 F- = FeF3												
-	-log_k 14											
-	-delta_h 5.4 kcal											
-Mn+2 + H2O = MnOH+ + H+												
-	-log_k -10.59											
-	-delta_h 14.4 kcal											
-	-gamma 5 0											
-Mn+2 + 3 H2O = Mn(OH)3- + 3 H+												
-	-log_k -34.8											
-	-gamma 5 0											
-Mn+2 + Cl- = MnCl+												
-	-log_k 0.61											
-	-gamma 5 0											
-	-Vm 7.25 -1.08 -25.8 -2.73 3.99 5 0 0 0 1											
-Mn+2 + 2 Cl- = MnCl2												
-	-log_k 0.25											
-	-Vm 1e-5 0 144											
-Mn+2 + 3 Cl- = MnCl3-												
-	-log_k -0.31											
-	-gamma 5 0											
-	-Vm 11.8 0 0 0 2.4 0 0 0 3.6e-2 1											
-Mn+2 + CO3-2 = MnCO3												
-	-log_k 4.9											
-Mn+2 + HCO3- = MnHCO3+												
-	-log_k 1.95											
-	-gamma 5 0											
-Mn+2 + SO4-2 = MnSO4												
-	-log_k 2.25											
-	-delta_h 3.37 kcal											
-	-Vm -1.31 -1.83 62.3 -2.7											
-Mn+2 + 2 NO3- = Mn(NO3)2												
-	-log_k 0.6											
-	-delta_h -0.396 kcal											
-	-Vm 6.16 0 29.4 0 0.9											
-Mn+2 + F- = MnF+												
-	-log_k 0.84											
-	-gamma 5 0											
-Mn+2 = Mn+3 + e-												
-	-log_k -25.51											
-	-delta_h 25.8 kcal											
-	-gamma 9 0											
-Al+3 + H2O = AlOH+2 + H+												
-	-log_k -5											
-	-delta_h 11.49 kcal											
-	-analytic -38.253 0 -656.27 14.327											
-	-gamma 5.4 0											
-	-Vm -1.46 -11.4 10.2 -2.31 1.67 5.4 0 0 0 1 # Barta and Hepler, 1986, Can. J. Chem. 64, 353											
-Al+3 + 2 H2O = Al(OH)2+ + 2 H+												
-	-log_k -10.1											
-	-delta_h 26.9 kcal											
-	-gamma 5.4 0											
-	-analytic 88.5 0 -9391.6 -27.121											
-Al+3 + 3 H2O = Al(OH)3 + 3 H+												
-	-log_k -16.9											
-	-delta_h 39.89 kcal											
-	-analytic 226.374 0 -18247.8 -73.597											
-Al+3 + 4 H2O = Al(OH)4- + 4 H+												
-	-log_k -22.7											
-	-delta_h 42.3 kcal											
-	-analytic 51.578 0 -11168.9 -14.865											
-	-gamma 4.5 0											
-	-dw 1.04e-9 # Mackin & Aller, 1983, GCA 47, 959											
-Al+3 + SO4-2 = AlSO4+												
-	-log_k 3.5											
-	-delta_h 2.29 kcal											
-	-gamma 4.5 0											
-Al+3 + 2 SO4-2 = Al(SO4)2-												
-	-log_k 5											
-	-delta_h 3.11 kcal											
-	-gamma 4.5 0											
-Al+3 + HSO4- = AlHSO4+2												
-	-log_k 0.46											
-Al+3 + F- = AlF+2												
-	-log_k 7											
-	-delta_h 1.06 kcal											
-	-gamma 5.4 0											
-Al+3 + 2 F- = AlF2+												
-	-log_k 12.7											
-	-delta_h 1.98 kcal											
-	-gamma 5.4 0											
-Al+3 + 3 F- = AlF3												
-	-log_k 16.8											
-	-delta_h 2.16 kcal											
-Al+3 + 4 F- = AlF4-												
-	-log_k 19.4											
-	-delta_h 2.2 kcal											
-	-gamma 4.5 0											
-# Al+3 + 5 F- = AlF5-2												
-	# log_k 20.6											
-	# delta_h 1.840 kcal											
-# Al+3 + 6 F- = AlF6-3												
-	# log_k 20.6											
-	# delta_h -1.670 kcal											
-H4SiO4 = H3SiO4- + H+												
-	-log_k -9.83											
-	-delta_h 6.12 kcal											
-	-analytic -302.3724 -0.050698 15669.69 108.18466 -1119669											
-	-gamma 4 0											
-	-Vm 7.94 1.0881 5.3224 -2.824 1.4767 # supcrt + H2O in a1											
-H4SiO4 = H2SiO4-2 + 2 H+												
-	-log_k -23											
-	-delta_h 17.6 kcal											
-	-analytic -294.0184 -0.07265 11204.49 108.18466 -1119669											
-	-gamma 5.4 0											
-H4SiO4 + 4 H+ + 6 F- = SiF6-2 + 4 H2O												
-	-log_k 30.18											
-	-delta_h -16.26 kcal											
-	-gamma 5 0											
-	-Vm 8.5311 13.0492 .6211 -3.3185 2.7716 # supcrt											
-Ba+2 + H2O = BaOH+ + H+												
-	-log_k -13.47											
-	-gamma 5 0											
-Ba+2 + CO3-2 = BaCO3												
-	-log_k 2.71											
-	-delta_h 3.55 kcal											
-	-analytic 0.113 0.008721											
-	-Vm .2907 -7.0717 8.5295 -2.4867 -.03 # supcrt											
-Ba+2 + HCO3- = BaHCO3+												
-	-log_k 0.982											
-	-delta_h 5.56 kcal											
-	-analytic -3.0938 0.013669											
-Ba+2 + SO4-2 = BaSO4												
-	-log_k 2.7											
-Sr+2 + H2O = SrOH+ + H+												
-	-log_k -13.29											
-	-gamma 5 0											
-Sr+2 + CO3-2 + H+ = SrHCO3+												
-	-log_k 11.509											
-	-delta_h 2.489 kcal											
-	-analytic 104.6391 0.04739549 -5151.79 -38.92561 563713.9											
-	-gamma 5.4 0											
-Sr+2 + CO3-2 = SrCO3												
-	-log_k 2.81											
-	-delta_h 5.22 kcal											
-	-analytic -1.019 0.012826											
-	-Vm -.1787 -8.2177 8.9799 -2.4393 -.03 # supcrt											
-Sr+2 + SO4-2 = SrSO4												
-	-log_k 2.29											
-	-delta_h 2.08 kcal											
-	-Vm 6.791 -.9666 6.13 -2.739 -.001 # celestite solubility											
-Li+ + SO4-2 = LiSO4-												
-	-log_k 0.64											
-	-gamma 5 0											
-Cu+2 + e- = Cu+												
-	-log_k 2.72											
-	-delta_h 1.65 kcal											
-	-gamma 2.5 0											
-Cu+ + 2 Cl- = CuCl2-												
-	-log_k 5.5											
-	-delta_h -0.42 kcal											
-	-gamma 4 0											
-Cu+ + 3 Cl- = CuCl3-2												
-	-log_k 5.7											
-	-delta_h 0.26 kcal											
-	-gamma 5 0											
-Cu+2 + CO3-2 = CuCO3												
-	-log_k 6.73											
-Cu+2 + 2 CO3-2 = Cu(CO3)2-2												
-	-log_k 9.83											
-Cu+2 + HCO3- = CuHCO3+												
-	-log_k 2.7											
-Cu+2 + Cl- = CuCl+												
-	-log_k 0.43											
-	-delta_h 8.65 kcal											
-	-gamma 4 0											
-	-Vm -4.19 0 30.4 0 0 4 0 0 1.94e-2 1											
-Cu+2 + 2 Cl- = CuCl2												
-	-log_k 0.16											
-	-delta_h 10.56 kcal											
-	-Vm 26.8 0 -136											
-Cu+2 + 3 Cl- = CuCl3-												
-	-log_k -2.29											
-	-delta_h 13.69 kcal											
-	-gamma 4 0											
-Cu+2 + 4 Cl- = CuCl4-2												
-	-log_k -4.59											
-	-delta_h 17.78 kcal											
-	-gamma 5 0											
-Cu+2 + F- = CuF+												
-	-log_k 1.26											
-	-delta_h 1.62 kcal											
-Cu+2 + H2O = CuOH+ + H+												
-	-log_k -8											
-	-gamma 4 0											
-Cu+2 + 2 H2O = Cu(OH)2 + 2 H+												
-	-log_k -13.68											
-Cu+2 + 3 H2O = Cu(OH)3- + 3 H+												
-	-log_k -26.9											
-Cu+2 + 4 H2O = Cu(OH)4-2 + 4 H+												
-	-log_k -39.6											
-2 Cu+2 + 2 H2O = Cu2(OH)2+2 + 2 H+												
-	-log_k -10.359											
-	-delta_h 17.539 kcal											
-	-analytical 2.497 0 -3833											
-Cu+2 + SO4-2 = CuSO4												
-	-log_k 2.31											
-	-delta_h 1.22 kcal											
-	-Vm 5.21 0 -14.6											
-Cu+2 + 3 HS- = Cu(HS)3-												
-	-log_k 25.9											
-Zn+2 + H2O = ZnOH+ + H+												
-	-log_k -8.96											
-	-delta_h 13.4 kcal											
-Zn+2 + 2 H2O = Zn(OH)2 + 2 H+												
-	-log_k -16.9											
-Zn+2 + 3 H2O = Zn(OH)3- + 3 H+												
-	-log_k -28.4											
-Zn+2 + 4 H2O = Zn(OH)4-2 + 4 H+												
-	-log_k -41.2											
-Zn+2 + Cl- = ZnCl+												
-	-log_k 0.43											
-	-delta_h 7.79 kcal											
-	-gamma 4 0											
-	-Vm 14.8 -3.91 -105.7 -2.62 0.203 4 0 0 -5.05e-2 1											
-Zn+2 + 2 Cl- = ZnCl2												
-	-log_k 0.45											
-	-delta_h 8.5 kcal											
-	-Vm -10.1 4.57 241 -2.97 -1e-3											
-Zn+2 + 3 Cl- = ZnCl3-												
-	-log_k 0.5											
-	-delta_h 9.56 kcal											
-	-gamma 4 0											
-	-Vm 0.772 15.5 -0.349 -3.42 1.25 0 -7.77 0 0 1											
-Zn+2 + 4 Cl- = ZnCl4-2												
-	-log_k 0.2											
-	-delta_h 10.96 kcal											
-	-gamma 5 0											
-	-Vm 28.42 28 -5.26 -3.94 2.67 0 0 0 4.62e-2 1											
-Zn+2 + H2O + Cl- = ZnOHCl + H+												
-	-log_k -7.48											
-Zn+2 + 2 HS- = Zn(HS)2												
-	-log_k 14.94											
-Zn+2 + 3 HS- = Zn(HS)3-												
-	-log_k 16.1											
-Zn+2 + CO3-2 = ZnCO3												
-	-log_k 5.3											
-Zn+2 + 2 CO3-2 = Zn(CO3)2-2												
-	-log_k 9.63											
-Zn+2 + HCO3- = ZnHCO3+												
-	-log_k 2.1											
-Zn+2 + SO4-2 = ZnSO4												
-	-log_k 2.37											
-	-delta_h 1.36 kcal											
-	-Vm 2.51 0 18.8											
-Zn+2 + 2 SO4-2 = Zn(SO4)2-2												
-	-log_k 3.28											
-	-Vm 10.9 0 -98.7 0 0 0 24 0 -0.236 1											
-Zn+2 + Br- = ZnBr+												
-	-log_k -0.58											
-Zn+2 + 2 Br- = ZnBr2												
-	-log_k -0.98											
-Zn+2 + F- = ZnF+												
-	-log_k 1.15											
-	-delta_h 2.22 kcal											
-Cd+2 + H2O = CdOH+ + H+												
-	-log_k -10.08											
-	-delta_h 13.1 kcal											
-Cd+2 + 2 H2O = Cd(OH)2 + 2 H+												
-	-log_k -20.35											
-Cd+2 + 3 H2O = Cd(OH)3- + 3 H+												
-	-log_k -33.3											
-Cd+2 + 4 H2O = Cd(OH)4-2 + 4 H+												
-	-log_k -47.35											
-2 Cd+2 + H2O = Cd2OH+3 + H+												
-	-log_k -9.39											
-	-delta_h 10.9 kcal											
-Cd+2 + H2O + Cl- = CdOHCl + H+												
-	-log_k -7.404											
-	-delta_h 4.355 kcal											
-Cd+2 + NO3- = CdNO3+												
-	-log_k 0.4											
-	-delta_h -5.2 kcal											
-	-Vm 5.95 0 -1.11 0 2.67 7 0 0 1.53e-2 1											
-Cd+2 + Cl- = CdCl+												
-	-log_k 1.98											
-	-delta_h 0.59 kcal											
-	-Vm 5.69 0 -30.2 0 0 6 0 0 0.112 1											
-Cd+2 + 2 Cl- = CdCl2												
-	-log_k 2.6											
-	-delta_h 1.24 kcal											
-	-Vm 5.53											
-Cd+2 + 3 Cl- = CdCl3-												
-	-log_k 2.4											
-	-delta_h 3.9 kcal											
-	-Vm 4.6 0 83.9 0 0 0 0 0 0 1											
-Cd+2 + CO3-2 = CdCO3												
-	-log_k 2.9											
-Cd+2 + 2 CO3-2 = Cd(CO3)2-2												
-	-log_k 6.4											
-Cd+2 + HCO3- = CdHCO3+												
-	-log_k 1.5											
-Cd+2 + SO4-2 = CdSO4												
-	-log_k 2.46											
-	-delta_h 1.08 kcal											
-	-Vm 10.4 0 57.9											
-Cd+2 + 2 SO4-2 = Cd(SO4)2-2												
-	-log_k 3.5											
-	-Vm -6.29 0 -93 0 9.5 7 0 0 0 1											
-Cd+2 + Br- = CdBr+												
-	-log_k 2.17											
-	-delta_h -0.81 kcal											
-Cd+2 + 2 Br- = CdBr2												
-	-log_k 2.9											
-Cd+2 + F- = CdF+												
-	-log_k 1.1											
-Cd+2 + 2 F- = CdF2												
-	-log_k 1.5											
-Cd+2 + HS- = CdHS+												
-	-log_k 10.17											
-Cd+2 + 2 HS- = Cd(HS)2												
-	-log_k 16.53											
-Cd+2 + 3 HS- = Cd(HS)3-												
-	-log_k 18.71											
-Cd+2 + 4 HS- = Cd(HS)4-2												
-	-log_k 20.9											
-Pb+2 + H2O = PbOH+ + H+												
-	-log_k -7.71											
-Pb+2 + 2 H2O = Pb(OH)2 + 2 H+												
-	-log_k -17.12											
-Pb+2 + 3 H2O = Pb(OH)3- + 3 H+												
-	-log_k -28.06											
-Pb+2 + 4 H2O = Pb(OH)4-2 + 4 H+												
-	-log_k -39.7											
-2 Pb+2 + H2O = Pb2OH+3 + H+												
-	-log_k -6.36											
-Pb+2 + Cl- = PbCl+												
-	-log_k 1.6											
-	-delta_h 4.38 kcal											
-	-Vm 2.8934 -.7165 6.0316 -2.7494 .1281 6 # supcrt											
-Pb+2 + 2 Cl- = PbCl2												
-	-log_k 1.8											
-	-delta_h 1.08 kcal											
-	-Vm 6.5402 8.1879 2.5318 -3.1175 -.03 # supcrt											
-Pb+2 + 3 Cl- = PbCl3-												
-	-log_k 1.7											
-	-delta_h 2.17 kcal											
-	-Vm 11.0396 19.1743 -1.7863 -3.5717 .7356 # supcrt											
-Pb+2 + 4 Cl- = PbCl4-2												
-	-log_k 1.38											
-	-delta_h 3.53 kcal											
-	-Vm 16.415 32.2997 -6.9452 -4.1143 2.3118 # supcrt											
-Pb+2 + CO3-2 = PbCO3												
-	-log_k 7.24											
-Pb+2 + 2 CO3-2 = Pb(CO3)2-2												
-	-log_k 10.64											
-Pb+2 + HCO3- = PbHCO3+												
-	-log_k 2.9											
-Pb+2 + SO4-2 = PbSO4												
-	-log_k 2.75											
-Pb+2 + 2 SO4-2 = Pb(SO4)2-2												
-	-log_k 3.47											
-Pb+2 + 2 HS- = Pb(HS)2												
-	-log_k 15.27											
-Pb+2 + 3 HS- = Pb(HS)3-												
-	-log_k 16.57											
-3 Pb+2 + 4 H2O = Pb3(OH)4+2 + 4 H+												
-	-log_k -23.88											
-	-delta_h 26.5 kcal											
-Pb+2 + NO3- = PbNO3+												
-	-log_k 1.17											
-Pb+2 + Br- = PbBr+												
-	-log_k 1.77											
-	-delta_h 2.88 kcal											
-Pb+2 + 2 Br- = PbBr2												
-	-log_k 1.44											
-Pb+2 + F- = PbF+												
-	-log_k 1.25											
-Pb+2 + 2 F- = PbF2												
-	-log_k 2.56											
-Pb+2 + 3 F- = PbF3-												
-	-log_k 3.42											
-Pb+2 + 4 F- = PbF4-2												
-	-log_k 3.1											
-												
-PHASES												
-Calcite												
-	CaCO3 = CO3-2 + Ca+2											
-	-log_k -8.48											
-	-delta_h -2.297 kcal											
-# begin modification stimela.dat 												
-# analytic not modified, kept as in version 3.6.2, which is in accordance to Standard Methods 2330 (2016)												
-#	-analytic 17.118 -0.046528 -3496 # 0 - 250°C, Ellis, 1959, Plummer and Busenberg, 1982											
-	-analytic  -171.9065  -0.077993  2839.319  71.595  # changed in version 3.7.0, March 10 2021											
-# end modification stimela.dat												
-	-Vm 36.9 cm3/mol # MW (100.09 g/mol) / rho (2.71 g/cm3)											
-Aragonite												
-	CaCO3 = CO3-2 + Ca+2											
-	-log_k -8.336											
-	-delta_h -2.589 kcal											
-	-analytic -171.9773 -0.077993 2903.293 71.595											
-	-Vm 34.04											
-# begin modification stimela.dat 												
-# adding Vaterite from Aragonite according Standard Methods 2330 (2010) 												
-Vaterite												
-	CaCO3 = CO3-2 + Ca+2											
-	-log_k  -8.336  # overruled by -analytic											
-	-delta_h -2.589 kcal  # overruled by -analytic											
-	-analytic  -172.1295  -0.077993  3074.688  71.595											
-	-Vm 39.41 cm3/mol # MW (100.09 g/mol) / rho (2.54 g/cm3)											
-# end modification stimela.dat												
-Dolomite												
-	CaMg(CO3)2 = Ca+2 + Mg+2 + 2 CO3-2											
-	-log_k -17.09											
-	-delta_h -9.436 kcal											
-	-analytic 31.283 -0.0898 -6438 # 25°C: Hemingway and Robie, 1994; 50–175°C: Bénézeth et al., 2018, GCA 224, 262-275											
-	-Vm 64.5											
-Siderite												
-	FeCO3 = Fe+2 + CO3-2											
-	-log_k -10.89											
-	-delta_h -2.48 kcal											
-	-Vm 29.2											
-Rhodochrosite												
-	MnCO3 = Mn+2 + CO3-2											
-	-log_k -11.13											
-	-delta_h -1.43 kcal											
-	-Vm 31.1											
-Strontianite												
-	SrCO3 = Sr+2 + CO3-2											
-	-log_k -9.271											
-	-delta_h -0.4 kcal											
-	-analytic 155.0305 0 -7239.594 -56.58638											
-	-Vm 39.69											
-Witherite												
-	BaCO3 = Ba+2 + CO3-2											
-	-log_k -8.562											
-	-delta_h 0.703 kcal											
-	-analytic 607.642 0.121098 -20011.25 -236.4948											
-	-Vm 46											
-Gypsum												
-	CaSO4:2H2O = Ca+2 + SO4-2 + 2 H2O											
-	-log_k -4.58											
-	-delta_h -0.109 kcal											
-	-analytic 68.2401 0 -3221.51 -25.0627											
-	-analytical_expression 93.7 5.99E-3 -4e3 -35.019 # better fits the appendix data of Appelo, 2015, AG 55, 62											
-	-Vm 73.9 # 172.18 / 2.33 (Vm H2O = 13.9 cm3/mol)											
-Anhydrite												
-	CaSO4 = Ca+2 + SO4-2											
-	-log_k -4.36											
-	-delta_h -1.71 kcal											
-	-analytic 84.9 0 -3135.12 -31.79 # 50 - 160oC, 1 - 1e3 atm, anhydrite dissolution, Blount and Dickson, 1973, Am. Mineral. 58, 323											
-	-Vm 46.1 # 136.14 / 2.95											
-Celestite												
-	SrSO4 = Sr+2 + SO4-2											
-	-log_k -6.63											
-	-delta_h -4.037 kcal											
-	# -analytic -14805.9622 -2.4660924 756968.533 5436.3588 -40553604.0											
-	-analytic -7.14 6.11e-3 75 0 0 -1.79e-5 # Howell et al., 1992, JCED 37, 464											
-	-Vm 46.4											
-Barite												
-	BaSO4 = Ba+2 + SO4-2											
-	-log_k -9.97											
-	-delta_h 6.35 kcal											
-	-analytical_expression -282.43 -8.972e-2 5822 113.08 # Blount 1977; Templeton, 1960											
-	-Vm 52.9											
-Arcanite												
-	K2SO4 = SO4-2 + 2 K+											
-	log_k -1.776; -delta_h 5 kcal											
-	-analytical_expression 674.142 0.30423 -18037 -280.236 0 -1.44055e-4 # ref. 3											
-	# Note, the Linke and Seidell data may give subsaturation in other xpt's, SI = -0.06											
-	-Vm 65.5											
-Mirabilite												
-	Na2SO4:10H2O = SO4-2 + 2 Na+ + 10 H2O											
-	-analytical_expression -301.9326 -0.16232 0 141.078 # ref. 3											
-	Vm 216											
-Thenardite												
-	Na2SO4 = 2 Na+ + SO4-2											
-	-analytical_expression 57.185 8.6024e-2 0 -30.8341 0 -7.6905e-5 # ref. 3											
-	-Vm 52.9											
-Epsomite												
-	MgSO4:7H2O = Mg+2 + SO4-2 + 7 H2O											
-	log_k -1.74; -delta_h 10.57 kJ											
-	-analytical_expression -3.59 6.21e-3											
-	Vm 147											
-Hexahydrite												
-	MgSO4:6H2O = Mg+2 + SO4-2 + 6 H2O											
-	log_k -1.57; -delta_h 2.35 kJ											
-	-analytical_expression -1.978 1.38e-3											
-	Vm 132											
-Kieserite												
-	MgSO4:H2O = Mg+2 + SO4-2 + H2O											
-	log_k -1.16; -delta_h 9.22 kJ											
-	-analytical_expression 29.485 -5.07e-2 0 -2.662 -7.95e5											
-	Vm 53.8											
-Hydroxyapatite												
-	Ca5(PO4)3OH + 4 H+ = H2O + 3 HPO4-2 + 5 Ca+2											
-	-log_k -3.421											
-	-delta_h -36.155 kcal											
-	-Vm 128.9											
-Fluorite												
-	CaF2 = Ca+2 + 2 F-											
-	-log_k -10.6											
-	-delta_h 4.69 kcal											
-	-analytic 66.348 0 -4298.2 -25.271											
-	-Vm 15.7											
-SiO2(a)												
-	SiO2 + 2 H2O = H4SiO4											
-	-log_k -2.71											
-	-delta_h 3.34 kcal											
-	-analytic -0.26 0 -731											
-Chalcedony												
-	SiO2 + 2 H2O = H4SiO4											
-	-log_k -3.55											
-	-delta_h 4.72 kcal											
-	-analytic -0.09 0 -1032											
-	-Vm 23.1											
-Quartz												
-	SiO2 + 2 H2O = H4SiO4											
-	-log_k -3.98											
-	-delta_h 5.99 kcal											
-	-analytic 0.41 0 -1309											
-	-Vm 22.67											
-Gibbsite												
-	Al(OH)3 + 3 H+ = Al+3 + 3 H2O											
-	-log_k 8.11											
-	-delta_h -22.8 kcal											
-	-Vm 32.22											
-Al(OH)3(a)												
-	Al(OH)3 + 3 H+ = Al+3 + 3 H2O											
-	-log_k 10.8											
-	-delta_h -26.5 kcal											
-Kaolinite												
-	Al2Si2O5(OH)4 + 6 H+ = H2O + 2 H4SiO4 + 2 Al+3											
-	-log_k 7.435											
-	-delta_h -35.3 kcal											
-	-Vm 99.35											
-Albite												
-	NaAlSi3O8 + 8 H2O = Na+ + Al(OH)4- + 3 H4SiO4											
-	-log_k -18.002											
-	-delta_h 25.896 kcal											
-	-Vm 101.31											
-Anorthite												
-	CaAl2Si2O8 + 8 H2O = Ca+2 + 2 Al(OH)4- + 2 H4SiO4											
-	-log_k -19.714											
-	-delta_h 11.58 kcal											
-	-Vm 105.05											
-K-feldspar												
-	KAlSi3O8 + 8 H2O = K+ + Al(OH)4- + 3 H4SiO4											
-	-log_k -20.573											
-	-delta_h 30.82 kcal											
-	-Vm 108.15											
-K-mica												
-	KAl3Si3O10(OH)2 + 10 H+ = K+ + 3 Al+3 + 3 H4SiO4											
-	-log_k 12.703											
-	-delta_h -59.376 kcal											
-Chlorite(14A)												
-	Mg5Al2Si3O10(OH)8 + 16 H+ = 5 Mg+2 + 2 Al+3 + 3 H4SiO4 + 6 H2O											
-	-log_k 68.38											
-	-delta_h -151.494 kcal											
-Ca-Montmorillonite												
-	Ca0.165Al2.33Si3.67O10(OH)2 + 12 H2O = 0.165 Ca+2 + 2.33 Al(OH)4- + 3.67 H4SiO4 + 2 H+											
-	-log_k -45.027											
-	-delta_h 58.373 kcal											
-	-Vm 156.16											
-Talc												
-	Mg3Si4O10(OH)2 + 4 H2O + 6 H+ = 3 Mg+2 + 4 H4SiO4											
-	-log_k 21.399											
-	-delta_h -46.352 kcal											
-	-Vm 68.34											
-Illite												
-	K0.6Mg0.25Al2.3Si3.5O10(OH)2 + 11.2 H2O = 0.6 K+ + 0.25 Mg+2 + 2.3 Al(OH)4- + 3.5 H4SiO4 + 1.2 H+											
-	-log_k -40.267											
-	-delta_h 54.684 kcal											
-	-Vm 141.48											
-Chrysotile												
-	Mg3Si2O5(OH)4 + 6 H+ = H2O + 2 H4SiO4 + 3 Mg+2											
-	-log_k 32.2											
-	-delta_h -46.8 kcal											
-	-analytic 13.248 0 10217.1 -6.1894											
-	-Vm 106.5808 # 277.11/2.60											
-Sepiolite												
-	Mg2Si3O7.5OH:3H2O + 4 H+ + 0.5 H2O = 2 Mg+2 + 3 H4SiO4											
-	-log_k 15.76											
-	-delta_h -10.7 kcal											
-	-Vm 143.765											
-Sepiolite(d)												
-	Mg2Si3O7.5OH:3H2O + 4 H+ + 0.5 H2O = 2 Mg+2 + 3 H4SiO4											
-	-log_k 18.66											
-Hematite												
-	Fe2O3 + 6 H+ = 2 Fe+3 + 3 H2O											
-	-log_k -4.008											
-	-delta_h -30.845 kcal											
-	-Vm 30.39											
-Goethite												
-	FeOOH + 3 H+ = Fe+3 + 2 H2O											
-	-log_k -1											
-	-delta_h -14.48 kcal											
-	-Vm 20.84											
-Fe(OH)3(a)												
-	Fe(OH)3 + 3 H+ = Fe+3 + 3 H2O											
-	-log_k 4.891											
-Pyrite												
-	FeS2 + 2 H+ + 2 e- = Fe+2 + 2 HS-											
-	-log_k -18.479											
-	-delta_h 11.3 kcal											
-	-Vm 23.48											
-FeS(ppt)												
-	FeS + H+ = Fe+2 + HS-											
-	-log_k -3.915											
-Mackinawite												
-	FeS + H+ = Fe+2 + HS-											
-	-log_k -4.648											
-	-Vm 20.45											
-Sulfur												
-	S + 2 H+ + 2 e- = H2S											
-	-log_k 4.882											
-	-delta_h -9.5 kca											
-Vivianite												
-	Fe3(PO4)2:8H2O = 3 Fe+2 + 2 PO4-3 + 8 H2O											
-	-log_k -36											
-Pyrolusite # H2O added for surface calc's												
-	MnO2:H2O + 4 H+ + 2 e- = Mn+2 + 3 H2O											
-	-log_k 41.38											
-	-delta_h -65.11 kcal											
-Hausmannite												
-	Mn3O4 + 8 H+ + 2 e- = 3 Mn+2 + 4 H2O											
-	-log_k 61.03											
-	-delta_h -100.64 kcal											
-Manganite												
-	MnOOH + 3 H+ + e- = Mn+2 + 2 H2O											
-	-log_k 25.34											
-Pyrochroite												
-	Mn(OH)2 + 2 H+ = Mn+2 + 2 H2O											
-	-log_k 15.2											
-Halite												
-	NaCl = Cl- + Na+											
-	log_k 1.57											
-	-delta_h 1.37											
-	#-analytic -713.4616   -.1201241   37302.21    262.4583    -2106915.											
-	-Vm 27.1											
-Sylvite												
-	KCl = K+ + Cl-											
-	log_k 0.9											
-	-delta_h 8.5											
-	# -analytic	3.984	0.0   -919.55									
-	Vm 37.5											
-# Gases...												
-CO2(g)												
-	CO2 = CO2											
-	-log_k -1.468											
-	-delta_h -4.776 kcal											
-	-analytic 10.5624 -2.3547e-2 -3972.8 0 5.8746e5 1.9194e-5											
-	-T_c 304.2 # critical T, K											
-	-P_c 72.86 # critical P, atm											
-	-Omega 0.225 # acentric factor											
-H2O(g)												
-	H2O = H2O											
-	-log_k 1.506; delta_h -44.03 kJ											
-	-T_c 647.3; -P_c 217.6; -Omega 0.344											
-	-analytic -16.5066 -2.0013E-3 2710.7 3.7646 0 2.24E-6											
-O2(g)												
-	O2 = O2											
-	-log_k -2.8983											
-	-analytic -7.5001 7.8981e-3 0 0 2.0027e5											
-	-T_c 154.6; -P_c 49.8; -Omega 0.021											
-H2(g)												
-	H2 = H2											
-	-log_k -3.105											
-	-delta_h -4.184 kJ											
-	-analytic -9.3114 4.6473e-3 -49.335 1.4341 1.2815e5											
-	-T_c 33.2; -P_c 12.8; -Omega -0.225											
-N2(g)												
-	N2 = N2											
-	-log_k -3.1864											
-	-analytic -58.453 1.818e-3 3199 17.909 -27460											
-	-T_c 126.2; -P_c 33.5; -Omega 0.039											
-H2S(g)												
-	H2S = H+ + HS-											
-	log_k -7.93											
-	-delta_h 9.1											
-	-analytic -45.07 -0.02418 0 17.9205 # H2S solubilities, 0 - 300°C, 1 - 987 atm, Jiang et al., 2020, CG 555, 119816											
-	-T_c 373.2; -P_c 88.2; -Omega 0.1											
-CH4(g)												
-	CH4 = CH4											
-	-log_k -2.8											
-	-analytic 10.44 -7.65e-3 -6669 0 1.014e6 # CH4 solubilities 25 - 100°C											
-	-T_c 190.6; -P_c 45.4; -Omega 0.008											
-# begin modification stimela.dat 												
-# uncommented Amm definitions 												
-Amm(g)												
-	Amm = Amm											
-	-log_k 1.7966											
-	-analytic -18.758 3.367e-4 2.5113e3 4.8619 39.192											
-	-T_c 405.6; -P_c 111.3; -Omega 0.25											
-# end modification stimela.dat 												
-NH3(g)												
-	NH3 = NH3											
-	-log_k 1.7966											
-	-analytic -18.758 3.367e-4 2.5113e3 4.8619 39.192											
-	-T_c 405.6; -P_c 111.3; -Omega 0.25											
-# redox-uncoupled gases												
-Oxg(g)												
-	Oxg = Oxg											
-	-analytic -7.5001 7.8981e-3 0 0 2.0027e5											
-	-T_c 154.6; -P_c 49.8; -Omega 0.021											
-Hdg(g)												
-	Hdg = Hdg											
-	-analytic -9.3114 4.6473e-3 -49.335 1.4341 1.2815e5											
-	-T_c 33.2; -P_c 12.8; -Omega -0.225											
-Ntg(g)												
-	Ntg = Ntg											
-	-analytic -58.453 1.818e-3 3199 17.909 -27460											
-	T_c 126.2; -P_c 33.5; -Omega 0.039											
-Mtg(g)												
-	Mtg = Mtg											
-	-log_k -2.8											
-	-analytic 10.44 -7.65e-3 -6669 0 1.014e6 # CH4 solubilities 25 - 100°C											
-	-T_c 190.6; -P_c 45.4; -Omega 0.008											
-H2Sg(g)												
-	H2Sg = H+ + HSg-											
-	log_k -7.93											
-	-delta_h 9.1											
-	-analytic -45.07 -0.02418 0 17.9205 # H2S solubilities, 0 - 300°C, 1 - 987 atm, Jiang et al., 2020, CG 555, 119816											
-	-T_c 373.2; -P_c 88.2; -Omega 0.1											
-# begin modification stimela.dat 												
-# uniform notation of elements in redox-uncoupled gases												
-[N-3]H3(g)												
-	[N-3]H3 = [N-3]H3											
-	-log_k 1.7966											
-	-analytic -18.758 3.367e-4 2.5113e3 4.8619 39.192											
-	-T_c 405.6; -P_c 111.3; -Omega 0.25											
-[C-4]H4(g)												
-	[C-4]H4 = [C-4]H4											
-	-log_k -2.8											
-	-analytic 10.44 -7.65e-3 -6669 0 1.014e6 # CH4 solubilities 25 - 100°C											
-	-T_c 190.6; -P_c 45.4; -Omega 0.008											
-H2[S-2](g)												
-	H2[S-2]  =  H+ + H[S-2]-											
-	log_k -7.93											
-	-delta_h 9.1											
-	-analytic -45.07 -0.02418 0 17.9205 # H2S solubilities, 0 - 300°C, 1 - 987 atm, Jiang et al., 2020, CG 555, 119816											
-	-T_c 373.2; -P_c 88.2; -Omega 0.1											
-# end modification stimela.dat												
-Melanterite												
-	FeSO4:7H2O = 7 H2O + Fe+2 + SO4-2											
-	-log_k -2.209											
-	-delta_h 4.91 kcal											
-	-analytic 1.447 -0.004153 0 0 -214949											
-Alunite												
-	KAl3(SO4)2(OH)6 + 6 H+ = K+ + 3 Al+3 + 2 SO4-2 + 6 H2O											
-	-log_k -1.4											
-	-delta_h -50.25 kcal											
-Jarosite-K												
-	KFe3(SO4)2(OH)6 + 6 H+ = 3 Fe+3 + 6 H2O + K+ + 2 SO4-2											
-	-log_k -9.21											
-	-delta_h -31.28 kcal											
-Zn(OH)2(e)												
-	Zn(OH)2 + 2 H+ = Zn+2 + 2 H2O											
-	-log_k 11.5											
-Smithsonite												
-	ZnCO3 = Zn+2 + CO3-2											
-	-log_k -10											
-	-delta_h -4.36 kcal											
-Sphalerite												
-	ZnS + H+ = Zn+2 + HS-											
-	-log_k -11.618											
-	-delta_h 8.25 kcal											
-Willemite 289												
-	Zn2SiO4 + 4 H+ = 2 Zn+2 + H4SiO4											
-	-log_k 15.33											
-	-delta_h -33.37 kcal											
-Cd(OH)2												
-	Cd(OH)2 + 2 H+ = Cd+2 + 2 H2O											
-	-log_k 13.65											
-Otavite 315												
-	CdCO3 = Cd+2 + CO3-2											
-	-log_k -12.1											
-	-delta_h -0.019 kcal											
-CdSiO3 328												
-	CdSiO3 + H2O + 2 H+ = Cd+2 + H4SiO4											
-	-log_k 9.06											
-	-delta_h -16.63 kcal											
-CdSO4 329												
-	CdSO4 = Cd+2 + SO4-2											
-	-log_k -0.1											
-	-delta_h -14.74 kcal											
-Cerussite 365												
-	PbCO3 = Pb+2 + CO3-2											
-	-log_k -13.13											
-	-delta_h 4.86 kcal											
-Anglesite 384												
-	PbSO4 = Pb+2 + SO4-2											
-	-log_k -7.79											
-	-delta_h 2.15 kcal											
-Pb(OH)2 389												
-	Pb(OH)2 + 2 H+ = Pb+2 + 2 H2O											
-	-log_k 8.15											
-	-delta_h -13.99 kcal											
-GAS_BINARY_PARAMETERS												
-H2O(g)  CO2(g)           0.19												
-H2O(g)  H2S(g)           0.19												
-H2O(g)  H2Sg(g)          0.19												
-H2O(g)  CH4(g)           0.49												
-H2O(g)  Mtg(g)           0.49												
-H2O(g)  Methane(g)       0.49												
-H2O(g)  N2(g)            0.49												
-H2O(g)  Ntg(g)           0.49												
-H2O(g)  Ethane(g)        0.49												
-H2O(g)  Propane(g)       0.55												
-# begin modification stimela.dat 												
-# define for added redox-uncoupled gases 												
-H2O(g)  H2[S-2](g)       0.19												
-H2O(g)  [C-4]H4(g)       0.49												
-# end modification stimela.dat												
-												
-EXCHANGE_MASTER_SPECIES												
-	X X-											
-EXCHANGE_SPECIES												
-	X- = X-											
-	-log_k 0											
-												
-	Na+ + X- = NaX											
-	-log_k 0											
-	-gamma 4.08 0.082											
-												
-	K+ + X- = KX											
-	-log_k 0.7											
-	-gamma 3.5 0.015											
-	-delta_h -4.3 # Jardine & Sparks, 1984											
-												
-	Li+ + X- = LiX											
-	-log_k -0.08											
-	-gamma 6 0											
-	-delta_h 1.4 # Merriam & Thomas, 1956											
-												
-# !!!!!												
-#	  H+ + X- = HX											
-#	  -log_k  1.0											
-#	  -gamma  9.0	0										
-												
-# begin modification stimela.dat 												
-# uncommented Amm definitions 												
-	AmmH+ + X- = AmmHX											
-	-log_k 0.6											
-	-gamma 2.5 0											
-	-delta_h -2.4 # Laudelout et al., 1968											
-# definition [N-3]H4X 												
-	-log_k 0.6											
-	-gamma 2.5 0											
-	-delta_h -2.4 # Laudelout et al., 1968											
-# end modification stimela.dat												
-	NH4+ + X- = NH4X											
-	-log_k 0.6											
-	-gamma 2.5 0											
-	-delta_h -2.4 # Laudelout et al., 1968											
-												
-	Ca+2 + 2 X- = CaX2											
-	-log_k 0.8											
-	-gamma 5 0.165											
-	-delta_h 7.2 # Van Bladel & Gheyl, 1980											
-												
-	Mg+2 + 2 X- = MgX2											
-	-log_k 0.6											
-	-gamma 5.5 0.2											
-	-delta_h 7.4 # Laudelout et al., 1968											
-												
-	Sr+2 + 2 X- = SrX2											
-	-log_k 0.91											
-	-gamma 5.26 0.121											
-	-delta_h 5.5 # Laudelout et al., 1968											
-												
-	Ba+2 + 2 X- = BaX2											
-	-log_k 0.91											
-	-gamma 4 0.153											
-	-delta_h 4.5 # Laudelout et al., 1968											
-												
-	Mn+2 + 2 X- = MnX2											
-	-log_k 0.52											
-	-gamma 6 0											
-												
-	Fe+2 + 2 X- = FeX2											
-	-log_k 0.44											
-	-gamma 6 0											
-												
-	Cu+2 + 2 X- = CuX2											
-	-log_k 0.6											
-	-gamma 6 0											
-												
-	Zn+2 + 2 X- = ZnX2											
-	-log_k 0.8											
-	-gamma 5 0											
-												
-	Cd+2 + 2 X- = CdX2											
-	-log_k 0.8											
-	-gamma 0 0											
-												
-	Pb+2 + 2 X- = PbX2											
-	-log_k 1.05											
-	-gamma 0 0											
-												
-	Al+3 + 3 X- = AlX3											
-	-log_k 0.41											
-	-gamma 9 0											
-												
-	AlOH+2 + 2 X- = AlOHX2											
-	-log_k 0.89											
-	-gamma 0 0											
-												
-SURFACE_MASTER_SPECIES												
-	Hfo_s Hfo_sOH											
-	Hfo_w Hfo_wOH											
-SURFACE_SPECIES												
-# All surface data from												
-# Dzombak and Morel, 1990												
-#												
-#												
-# Acid-base data from table 5.7												
-#												
-# strong binding site--Hfo_s,												
-												
-	Hfo_sOH = Hfo_sOH											
-	-log_k 0											
-												
-	Hfo_sOH + H+ = Hfo_sOH2+											
-	-log_k 7.29 # = pKa1,int											
-												
-	Hfo_sOH = Hfo_sO- + H+											
-	-log_k -8.93 # = -pKa2,int											
-												
-# weak binding site--Hfo_w												
-												
-	Hfo_wOH = Hfo_wOH											
-	-log_k 0											
-												
-	Hfo_wOH + H+ = Hfo_wOH2+											
-	-log_k 7.29 # = pKa1,int											
-												
-	Hfo_wOH = Hfo_wO- + H+											
-	-log_k -8.93 # = -pKa2,int											
-###############################################												
-# CATIONS #												
-###############################################												
-#												
-# Cations from table 10.1 or 10.5												
-#												
-# Calcium												
-	Hfo_sOH + Ca+2 = Hfo_sOHCa+2											
-	-log_k 4.97											
-												
-	Hfo_wOH + Ca+2 = Hfo_wOCa+ + H+											
-	-log_k -5.85											
-# Strontium												
-	Hfo_sOH + Sr+2 = Hfo_sOHSr+2											
-	-log_k 5.01											
-												
-	Hfo_wOH + Sr+2 = Hfo_wOSr+ + H+											
-	-log_k -6.58											
-												
-	Hfo_wOH + Sr+2 + H2O = Hfo_wOSrOH + 2 H+											
-	-log_k -17.6											
-# Barium												
-	Hfo_sOH + Ba+2 = Hfo_sOHBa+2											
-	-log_k 5.46											
-												
-	Hfo_wOH + Ba+2 = Hfo_wOBa+ + H+											
-	-log_k -7.2 # table 10.5											
-#												
-# Cations from table 10.2												
-#												
-# Cadmium												
-	Hfo_sOH + Cd+2 = Hfo_sOCd+ + H+											
-	-log_k 0.47											
-												
-	Hfo_wOH + Cd+2 = Hfo_wOCd+ + H+											
-	-log_k -2.91											
-# Zinc												
-	Hfo_sOH + Zn+2 = Hfo_sOZn+ + H+											
-	-log_k 0.99											
-												
-	Hfo_wOH + Zn+2 = Hfo_wOZn+ + H+											
-	-log_k -1.99											
-# Copper												
-	Hfo_sOH + Cu+2 = Hfo_sOCu+ + H+											
-	-log_k 2.89											
-												
-	Hfo_wOH + Cu+2 = Hfo_wOCu+ + H+											
-	-log_k 0.6 # table 10.5											
-# Lead												
-	Hfo_sOH + Pb+2 = Hfo_sOPb+ + H+											
-	-log_k 4.65											
-												
-	Hfo_wOH + Pb+2 = Hfo_wOPb+ + H+											
-	-log_k 0.3 # table 10.5											
-#												
-# Derived constants table 10.5												
-#												
-# Magnesium												
-	Hfo_wOH + Mg+2 = Hfo_wOMg+ + H+											
-	-log_k -4.6											
-# Manganese												
-	Hfo_sOH + Mn+2 = Hfo_sOMn+ + H+											
-	-log_k -0.4 # table 10.5											
-												
-	Hfo_wOH + Mn+2 = Hfo_wOMn+ + H+											
-	-log_k -3.5 # table 10.5											
-# Iron, strong site: Appelo, Van der Weiden, Tournassat & Charlet, EST 36, 3096												
-	Hfo_sOH + Fe+2 = Hfo_sOFe+ + H+											
-	-log_k -0.95											
-# Iron, weak site: Liger et al., GCA 63, 2939, re-optimized for D&M												
-	Hfo_wOH + Fe+2 = Hfo_wOFe+ + H+											
-	-log_k -2.98											
-												
-	Hfo_wOH + Fe+2 + H2O = Hfo_wOFeOH + 2 H+											
-	-log_k -11.55											
-###############################################												
-# ANIONS #												
-###############################################												
-#												
-# Anions from table 10.6												
-#												
-# Phosphate												
-	Hfo_wOH + PO4-3 + 3 H+ = Hfo_wH2PO4 + H2O											
-	-log_k 31.29											
-												
-	Hfo_wOH + PO4-3 + 2 H+ = Hfo_wHPO4- + H2O											
-	-log_k 25.39											
-												
-	Hfo_wOH + PO4-3 + H+ = Hfo_wPO4-2 + H2O											
-	-log_k 17.72											
-#												
-# Anions from table 10.7												
-#												
-# Borate												
-	Hfo_wOH + H3BO3 = Hfo_wH2BO3 + H2O											
-	-log_k 0.62											
-#												
-# Anions from table 10.8												
-#												
-# Sulfate												
-	Hfo_wOH + SO4-2 + H+ = Hfo_wSO4- + H2O											
-	-log_k 7.78											
-												
-	Hfo_wOH + SO4-2 = Hfo_wOHSO4-2											
-	-log_k 0.79											
-#												
-# Derived constants table 10.10												
-#												
-	Hfo_wOH + F- + H+ = Hfo_wF + H2O											
-	-log_k 8.7											
-												
-	Hfo_wOH + F- = Hfo_wOHF-											
-	-log_k 1.6											
-#												
-# Carbonate: Van Geen et al., 1994 reoptimized for D&M model												
-#												
-	Hfo_wOH + CO3-2 + H+ = Hfo_wCO3- + H2O											
-	-log_k 12.56											
-												
-	Hfo_wOH + CO3-2 + 2 H+ = Hfo_wHCO3 + H2O											
-	-log_k 20.62											
-#												
-# Silicate: Swedlund, P.J. and Webster, J.G., 1999. Water Research 33, 3413-3422.												
-#												
-	Hfo_wOH + H4SiO4 = Hfo_wH3SiO4 + H2O	; log_K 4.28										
-	Hfo_wOH + H4SiO4 = Hfo_wH2SiO4- + H+ + H2O; log_K -3.22											
-	Hfo_wOH + H4SiO4 = Hfo_wHSiO4-2 + 2 H+ + H2O; log_K -11.69											
-												
-MEAN_GAMMAS												
-CaCl2    Ca+2  1  Cl-    2												
-CaSO4    Ca+2  1  SO4-2  1												
-CaCO3    Ca+2  1  CO3-2  1												
-Ca(OH)2  Ca+2  1  OH-    2												
-MgCl2    Mg+2  1  Cl-    2												
-MgSO4    Mg+2  1  SO4-2  1												
-MgCO3    Mg+2  1  CO3-2  1												
-Mg(OH)2  Mg+2  1  OH-    2												
-NaCl     Na+   1  Cl-    1												
-Na2SO4   Na+   2  SO4-2  1												
-NaHCO3   Na+   1  HCO3-  1												
-Na2CO3   Na+   2  CO3-2  1												
-NaOH     Na+   1  OH-    1												
-KCl      K+    1  Cl-    1												
-K2SO4    K+    2  SO4-2  1												
-HCO3     K+    1  HCO3-  1												
-K2CO3    K+    2  CO3-2  1												
-KOH      K+    1  OH-    1												
-HCl      H+    1  Cl-    1												
-H2SO4    H+    2  SO4-2  1												
-HBr      H+    1  Br-    1												
-												
-RATES												
-												
-###########												
-#Quartz												
-###########												
-#												
-#######												
-# Example of quartz kinetic rates block:												
-#	  KINETICS											
-#	  Quartz											
-#		  -m0  158.8	 # 90 % Qu									
-#		  -parms 0.146  1.5										
-#		  -step 3.1536e8 in 10										
-#		  -tol 1e-12										
-												
-Quartz												
-  -start												
-1 REM Specific rate k from Rimstidt and Barnes, 1980, GCA 44,1683												
-2 REM k = 10^-13.7 mol/m2/s (25 C), Ea = 90 kJ/mol												
-3 REM sp. rate * parm(2) due to salts (Dove and Rimstidt, MSA Rev. 29, 259)												
-4 REM PARM(1) = Specific area of Quartz, m^2/mol Quartz												
-5 REM PARM(2) = salt correction: (1 + 1.5 * c_Na (mM)), < 35												
-												
-10 dif_temp = 1/TK - 1/298												
-20 pk_w = 13.7 + 4700.4 * dif_temp												
-40 moles = PARM(1) * M0 * PARM(2) * (M/M0)^0.67 * 10^-pk_w * (1 - SR("Quartz"))												
-#			  Integrate...									
-50 SAVE moles * TIME												
-  -end												
-												
-###########												
-#K-feldspar												
-###########												
-#												
-# Sverdrup and Warfvinge, 1995, Estimating field weathering rates												
-# using laboratory kinetics: Reviews in mineralogy and geochemistry,												
-# vol. 31, p. 485-541.												
-#												
-# As described in:												
-# Appelo and Postma, 2005, Geochemistry, groundwater												
-# and pollution, 2nd Edition: A.A. Balkema Publishers,												
-# p. 162-163 and 395-399.												
-#												
-# Assume soil is 10% K-feldspar by mass in 1 mm spheres (radius 0.05 mm)												
-# Assume density of rock and Kspar is 2600 kg/m^3 = 2.6 kg/L												
-# GFW Kspar 0.278 kg/mol												
-#												
-# Moles of Kspar per liter pore space calculation:												
-#   Mass of rock per liter pore space = 0.7*2.6/0.3	  = 6.07	kg rock/L pore space										
-#   Mass of Kspar per liter pore space 6.07x0.1	   = 0.607    kg Kspar/L pore space											
-#   Moles of Kspar per liter pore space 0.607/0.278	  = 2.18	mol Kspar/L pore space										
-#												
-# Specific area calculation:												
-#   Volume of sphere 4/3 x pi x r^3			  = 5.24e-13 m^3 Kspar/sphere									
-#   Mass of sphere 2600 x 5.24e-13			= 1.36e-9  kg Kspar/sphere									
-#   Moles of Kspar in sphere 1.36e-9/0.278		= 4.90e-9  mol Kspar/sphere										
-#   Surface area of one sphere 4 x pi x r^2		  = 3.14e-8  m^2/sphere										
-#   Specific area of K-feldspar in sphere 3.14e-8/4.90e-9 = 6.41 m^2/mol Kspar												
-#												
-#												
-# Example of KINETICS data block for K-feldspar rate:												
-#	  KINETICS 1											
-#	  K-feldspar											
-#		  -m0 2.18	    # 10% Kspar, 0.1 mm cubes									
-#		  -m  2.18	    # Moles per L pore space									
-#		  -parms 6.41  0.1    # m^2/mol Kspar, fraction adjusts lab rate to field rate										
-#		  -time 1.5 year in 40										
-												
-K-feldspar												
- -start												
-1 REM Sverdrup and Warfvinge, 1995, mol m^-2 s^-1												
-2 REM PARM(1) = Specific area of Kspar m^2/mol Kspar												
-3 REM PARM(2) = Adjusts lab rate to field rate												
-4 REM temp corr: from A&P, p. 162: E (kJ/mol) / R / 2.303 = H in H*(1/T-1/281)												
-5 REM K-Feldspar parameters												
-10 DATA 11.7, 0.5, 4e-6, 0.4, 500e-6, 0.15, 14.5, 0.14, 0.15, 13.1, 0.3												
-20 RESTORE 10												
-30 READ pK_H, n_H, lim_Al, x_Al, lim_BC, x_BC, pK_H2O, z_Al, z_BC, pK_OH, o_OH												
-40 DATA 3500, 2000, 2500, 2000												
-50 RESTORE 40												
-60 READ e_H, e_H2O, e_OH, e_CO2												
-70 pk_CO2 = 13												
-80 n_CO2 = 0.6												
-100 REM Generic rate follows												
-110 dif_temp = 1/TK - 1/281												
-120 BC = ACT("Na+") + ACT("K+") + ACT("Mg+2") + ACT("Ca+2")												
-130 REM rate by H+												
-140 pk_H = pk_H + e_H * dif_temp												
-150 rate_H = 10^-pk_H * ACT("H+")^n_H / ((1 + ACT("Al+3") / lim_Al)^x_Al * (1 + BC / lim_BC)^x_BC)												
-160 REM rate by hydrolysis												
-170 pk_H2O = pk_H2O + e_H2O * dif_temp												
-180 rate_H2O = 10^-pk_H2O / ((1 + ACT("Al+3") / lim_Al)^z_Al * (1 + BC / lim_BC)^z_BC)												
-190 REM rate by OH-												
-200 pk_OH = pk_OH + e_OH * dif_temp												
-210 rate_OH = 10^-pk_OH * ACT("OH-")^o_OH												
-220 REM rate by CO2												
-230 pk_CO2 = pk_CO2 + e_CO2 * dif_temp												
-240 rate_CO2 = 10^-pk_CO2 * (SR("CO2(g)"))^n_CO2												
-250 rate = rate_H + rate_H2O + rate_OH + rate_CO2												
-260 area = PARM(1) * M0 *(M/M0)^0.67												
-270 rate = PARM(2) * area * rate * (1-SR("K-feldspar"))												
-280 moles = rate * TIME												
-290 SAVE moles												
- -end												
-												
-												
-###########												
-#Albite												
-###########												
-#												
-# Sverdrup and Warfvinge, 1995, Estimating field weathering rates												
-# using laboratory kinetics: Reviews in mineralogy and geochemistry,												
-# vol. 31, p. 485-541.												
-#												
-# As described in:												
-# Appelo and Postma, 2005, Geochemistry, groundwater												
-# and pollution, 2nd Edition: A.A. Balkema Publishers,												
-# p. 162-163 and 395-399.												
-#												
-# Example of KINETICS data block for Albite rate:												
-#	  KINETICS 1											
-#	  Albite											
-#		  -m0 0.46	    # 2% Albite, 0.1 mm cubes									
-#		  -m  0.46	    # Moles per L pore space									
-#		  -parms 6.04  0.1    # m^2/mol Albite, fraction adjusts lab rate to field rate										
-#		  -time 1.5 year in 40										
-#												
-# Assume soil is 2% Albite by mass in 1 mm spheres (radius 0.05 mm)												
-# Assume density of rock and Albite is 2600 kg/m^3 = 2.6 kg/L												
-# GFW Albite 0.262 kg/mol												
-#												
-# Moles of Albite per liter pore space calculation:												
-#   Mass of rock per liter pore space = 0.7*2.6/0.3	  = 6.07	kg rock/L pore space										
-#   Mass of Albite per liter pore space 6.07x0.02	 = 0.121    kg Albite/L pore space											
-#   Moles of Albite per liter pore space 0.607/0.262	 = 0.46	mol Albite/L pore space										
-#												
-# Specific area calculation:												
-#   Volume of sphere 4/3 x pi x r^3			  = 5.24e-13 m^3 Albite/sphere									
-#   Mass of sphere 2600 x 5.24e-13			= 1.36e-9  kg Albite/sphere									
-#   Moles of Albite in sphere 1.36e-9/0.262		  = 5.20e-9  mol Albite/sphere										
-#   Surface area of one sphere 4 x pi x r^2		  = 3.14e-8  m^2/sphere										
-#   Specific area of Albite in sphere 3.14e-8/5.20e-9	= 6.04 m^2/mol Albite											
-												
-Albite												
- -start												
-1 REM Sverdrup and Warfvinge, 1995, mol m^-2 s^-1												
-2 REM PARM(1) = Specific area of Albite m^2/mol Albite												
-3 REM PARM(2) = Adjusts lab rate to field rate												
-4 REM temp corr: from A&P, p. 162 E (kJ/mol) / R / 2.303 = H in H*(1/T-1/281)												
-5 REM Albite parameters												
-10 DATA 11.5, 0.5, 4e-6, 0.4, 500e-6, 0.2, 13.7, 0.14, 0.15, 11.8, 0.3												
-20 RESTORE 10												
-30 READ pK_H, n_H, lim_Al, x_Al, lim_BC, x_BC, pK_H2O, z_Al, z_BC, pK_OH, o_OH												
-40 DATA 3500, 2000, 2500, 2000												
-50 RESTORE 40												
-60 READ e_H, e_H2O, e_OH, e_CO2												
-70 pk_CO2 = 13												
-80 n_CO2 = 0.6												
-100 REM Generic rate follows												
-110 dif_temp = 1/TK - 1/281												
-120 BC = ACT("Na+") + ACT("K+") + ACT("Mg+2") + ACT("Ca+2")												
-130 REM rate by H+												
-140 pk_H = pk_H + e_H * dif_temp												
-150 rate_H = 10^-pk_H * ACT("H+")^n_H / ((1 + ACT("Al+3") / lim_Al)^x_Al * (1 + BC / lim_BC)^x_BC)												
-160 REM rate by hydrolysis												
-170 pk_H2O = pk_H2O + e_H2O * dif_temp												
-180 rate_H2O = 10^-pk_H2O / ((1 + ACT("Al+3") / lim_Al)^z_Al * (1 + BC / lim_BC)^z_BC)												
-190 REM rate by OH-												
-200 pk_OH = pk_OH + e_OH * dif_temp												
-210 rate_OH = 10^-pk_OH * ACT("OH-")^o_OH												
-220 REM rate by CO2												
-230 pk_CO2 = pk_CO2 + e_CO2 * dif_temp												
-240 rate_CO2 = 10^-pk_CO2 * (SR("CO2(g)"))^n_CO2												
-250 rate = rate_H + rate_H2O + rate_OH + rate_CO2												
-260 area = PARM(1) * M0 *(M/M0)^0.67												
-270 rate = PARM(2) * area * rate * (1-SR("Albite"))												
-280 moles = rate * TIME												
-290 SAVE moles												
- -end												
-												
-########												
-#Calcite												
-########												
-# Example of KINETICS data block for calcite rate,												
-#   in mmol/cm2/s, Plummer et al., 1978, AJS 278, 179; Appelo et al., AG 13, 257												
-# KINETICS 1												
-# Calcite												
-# -tol   1e-8												
-# -m0    3.e-3												
-# -m	3.e-3											
-# -parms 1.67e5   0.6  # cm^2/mol calcite, exp factor												
-# -time  1 day												
-												
-Calcite												
-   -start												
-1 REM PARM(1) = specific surface area of calcite, cm^2/mol calcite												
-2 REM PARM(2) = exponent for M/M0												
-												
-10 si_cc = SI("Calcite")												
-20 IF (M <= 0 and si_cc < 0) THEN GOTO 200												
-30 k1 = 10^(0.198 - 444 / TK )												
-40 k2 = 10^(2.84 - 2177 /TK )												
-50 IF TC <= 25 THEN k3 = 10^(-5.86 - 317 / TK)												
-60 IF TC > 25 THEN k3 = 10^(-1.1 - 1737 / TK )												
-80 IF M0 > 0 THEN area = PARM(1)*M0*(M/M0)^PARM(2) ELSE area = PARM(1)*M												
-110 rate = area * (k1 * ACT("H+") + k2 * ACT("CO2") + k3 * ACT("H2O"))												
-120 rate = rate * (1 - 10^(2/3*si_cc))												
-130 moles = rate * 0.001 * TIME # convert from mmol to mol												
-200 SAVE moles												
-   -end												
-												
-#######												
-#Pyrite												
-#######												
-#												
-# Williamson, M.A. and Rimstidt, J.D., 1994,												
-# Geochimica et Cosmochimica Acta, v. 58, p. 5443-5454,												
-# rate equation is mol m^-2 s^-1.												
-#												
-# Example of KINETICS data block for pyrite rate:												
-#	  KINETICS 1											
-#	  Pyrite											
-#		  -tol    1e-8										
-#		  -m0	5.e-4									
-#		  -m	 5.e-4									
-#		  -parms  0.3	0.67	.5	 -0.11							
-#		  -time 1 day in 10										
-Pyrite												
-  -start												
-1 REM Williamson and Rimstidt, 1994												
-2 REM PARM(1) = log10(specific area), log10(m^2 per mole pyrite)												
-3 REM PARM(2) = exp for (M/M0)												
-4 REM PARM(3) = exp for O2												
-5 REM PARM(4) = exp for H+												
-												
-10 REM Dissolution in presence of DO												
-20 if (M <= 0) THEN GOTO 200												
-30 if (SI("Pyrite") >= 0) THEN GOTO 200												
-40 log_rate = -8.19 + PARM(3)*LM("O2") + PARM(4)*LM("H+")												
-50 log_area = PARM(1) + LOG10(M0) + PARM(2)*LOG10(M/M0)												
-60 moles = 10^(log_area + log_rate) * TIME												
-200 SAVE moles												
-  -end												
-												
-##########												
-#Organic_C												
-##########												
-#												
-# Example of KINETICS data block for SOC (sediment organic carbon):												
-#	  KINETICS 1											
-#	  Organic_C											
-#		  -formula C										
-#		  -tol    1e-8										
-#		  -m	 5e-3   # SOC in mol									
-#		  -time 30 year in 15										
-Organic_C												
- -start												
-1 REM Additive Monod kinetics for SOC (sediment organic carbon)												
-2 REM Electron acceptors: O2, NO3, and SO4												
-												
-10 if (M <= 0) THEN GOTO 200												
-20 mO2 = MOL("O2")												
-30 mNO3 = TOT("N(5)")												
-40 mSO4 = TOT("S(6)")												
-50 k_O2 = 1.57e-9 # 1/sec												
-60 k_NO3 = 1.67e-11 # 1/sec												
-70 k_SO4 = 1.e-13 # 1/sec												
-80 rate = k_O2 * mO2/(2.94e-4 + mO2)												
-90 rate = rate + k_NO3 * mNO3/(1.55e-4 + mNO3)												
-100 rate = rate + k_SO4 * mSO4/(1.e-4 + mSO4)												
-110 moles = rate * M * (M/M0) * TIME												
-200 SAVE moles												
- -end												
-												
-###########												
-#Pyrolusite												
-###########												
-#												
-# Postma, D. and Appelo, C.A.J., 2000, GCA, vol. 64, pp. 1237-1247.												
-# Rate equation given as mol L^-1 s^-1												
-#												
-# Example of KINETICS data block for Pyrolusite												
-#	  KINETICS 1-12											
-#	  Pyrolusite											
-#		  -tol    1.e-7										
-#		  -m0	0.1									
-#		  -m	 0.1									
-#		  -time 0.5 day in 10										
-Pyrolusite												
-  -start												
-10 if (M <= 0) THEN GOTO 200												
-20 sr_pl = SR("Pyrolusite")												
-30 if (sr_pl > 1) THEN GOTO 100												
-40 REM sr_pl <= 1, undersaturated												
-50 Fe_t = TOT("Fe(2)")												
-60 if Fe_t < 1e-8 then goto 200												
-70 moles = 6.98e-5 * Fe_t * (M/M0)^0.67 * TIME * (1 - sr_pl)												
-80 GOTO 200												
-100 REM sr_pl > 1, supersaturated												
-110 moles = 2e-3 * 6.98e-5 * (1 - sr_pl) * TIME												
-200 SAVE moles * SOLN_VOL												
-  -end												
-												
-END												
-# =============================================================================================												
-#(a) means amorphous. (d) means disordered, or less crystalline.												
-#(14A) refers to 14 angstrom spacing of clay planes. FeS(ppt),												
-#precipitated, indicates an initial precipitate that is less crystalline.												
-#Zn(OH)2(e) indicates a specific crystal form, epsilon.												
-# =============================================================================================												
-# For the reaction aA + bB = cC + dD,												
-#   with delta_v = c*Vm(C) + d*Vm(D) - a*Vm(A) - b*Vm(B),												
-# PHREEQC adds the pressure term to log_k: -= delta_v * (P - 1) / (2.3RT).												
-#   Vm(A) is volume of A, cm3/mol, P is pressure, atm, R is the gas constant, T is Kelvin.												
-# Gas-pressures and fugacity coefficients are calculated with Peng-Robinson's EOS.												
-#   These binary interaction coefficients from Soreide and Whitson, 1992, FPE 77, 217 are												
-#    hard-coded in calc_PR():												
-#    kij    CH4    CO2    H2S    N2												
-#    H2O    0.49   0.19   0.19   0.49												
-#    but are overwritten by the data block GAS_BINARY_PARAMETERS of this file.												
-# =============================================================================================												
-# The molar volumes of solids are entered with												
-# -Vm vm cm3/mol												
-#    vm is the molar volume, cm3/mol (default), but dm3/mol and m3/mol are permitted.												
-# Data for minerals' vm (= MW (g/mol) / rho (g/cm3)) are defined using rho from												
-#   Deer, Howie and Zussman, The rock-forming minerals, Longman.												
-#			   --------------------									
-# Temperature- and pressure-dependent volumina of aqueous species are calculated with a Redlich-												
-#   type equation (cf. Redlich and Meyer, Chem. Rev. 64, 221), from parameters entered with												
-#	-Vm a1 a2 a3 a4 W a0 i1 i2 i3 i4											
-# The volume (cm3/mol) is												
-#    Vm(T, pb, I) = 41.84 * (a1 * 0.1 + a2 * 100 / (2600 + pb)  + a3 / (T - 228) +												
-#    a4 * 1e4 / (2600 + pb) / (T - 228) - W * QBrn)												
-#   + z^2 / 2 * Av * f(I^0.5)												
-#   + (i1 + i2 / (T - 228) + i3 * (T - 228)) * I^i4												
-#   Volumina at I = 0 are obtained using supcrt92 formulas (Johnson et al., 1992, CG 18, 899).												
-#   41.84 transforms cal/bar/mol into cm3/mol.												
-#   pb is pressure in bar.												
-#   W * QBrn is the energy of solvation, calculated from W and the pressure dependence of the Born equation,												
-#	W is fitted on measured solution densities.											
-#   z is charge of the solute species.												
-#   Av is the Debye-Hückel limiting slope (DH_AV in PHREEQC basic).												
-#   a0 is the ion-size parameter in the extended Debye-Hückel equation:												
-#	f(I^0.5) = I^0.5 / (1 + a0 * DH_B * I^0.5),											
-#	a0 = -gamma	  x for cations, = 0 for anions.										
-# For details, consult ref. 1.												
-# =============================================================================================												
-# The viscosity is calculated with a (modified) Jones-Dole equation:												
-#    viscos / viscos_0 = 1 + A * Sum(0.5 z_i m_i) + fan * Sum(B_i m_i + D_i m_i n_i)												
-# Parameters are for calculating the B and D terms:												
-#    -viscosity 9.35e-2 -8.31e-2 2.487e-2 4.49e-4 2.01e-2 1.570    0												
-#    #	   b0	  b1	  b2	 d1	  d2	 d3	tan					
-#    z_i is absolute charge number, m_i is molality of i												
-#    B_i = b0 + b1 exp(-b2 * tc)												
-#    fan = (2 - tan V_i / V_Cl-), corrects for the volume of anions												
-#    D_i = d1 * exp(-d2 tc)												
-#    n_i = (I^d3 * (1 + fI) + ((z_i^2 + z_i) / 2 · m_i)^d3) / (2 + fI), fI is an ionic strength term.												
-# For details, consult ref. 4.												
-#												
-# ref. 1: Appelo, Parkhurst and Post, 2014. Geochim. Cosmochim. Acta 125, 49–67.												
-# ref. 2: Procedures from ref. 1 using data compiled by Laliberté, 2009, J. Chem. Eng. Data 54, 1725.												
-# ref. 3: Appelo, 2017, Cem. Concr. Res. 101, 102-113.												
-# ref. 4: Appelo and Parkhurst in prep., for details see subroutine viscosity in transport.cpp												
-#												
-# =============================================================================================												
-# It remains the responsibility of the user to check the calculated results, for example with												
-#   measured solubilities as a function of (P, T).												
+# begin modification stimela.dat 
+# added redox-uncoupled (inert) elements: [Fe+2], [Mn+2] and [N+3]
+[Fe+2]		[Fe+2]+2	0	Fe		55.845
+[Mn+2]		[Mn+2]+2	0	Mn		54.938
+[N+3]		[N+3]O2-	0	N		14.007
+# redox_uncoupled elements Amm (NH3), Mtg (CH4) and Sg (H2S) are not readable chemical formula
+# replaced with uniform notation for redox-uncoupled (inert) elements: [N-3], [C-4] and [S-2]
+[N-3]		[N-3]H4+	0	NH4		14.007		# Amm = [N-3]H3 
+[C-4]		[C-4]H4		0	CH4		12.011		# Mtg = [C-4]H4
+[S-2]		H2[S-2]		0	H2S		32.06		# Sg  = [S-2]
+# uniform notation omitted for Oxg (O2), Hdg (H2) and Ntg (N2), to limit modifications from phreeqc.dat   
+# end modification stimela.dat
+SOLUTION_SPECIES
+H+ = H+
+	-gamma 9 0
+	-viscosity 9.35e-2 -8.31e-2 2.487e-2 4.49e-4 2.01e-2 1.57 # for viscosity parameters see ref. 4
+	-dw 9.31e-9 838 6.96 -2.285 0.206 24.01 0
+	# Dw(25 C) dw_T a    a2    visc  a3    a_v_dif
+	# Dw(TK) = 9.31e-9 * exp(838 / TK - 838 / 298.15) * viscos_0_25 / viscos_0_tc
+	# a = DH ion size, a2 = exponent, visc = viscosity exponent, a3(H+) = 24.01 = new dw calculation from A.D. 2024, a_v_dif = exponent in (viscos_0_tc / viscos)^a_v_dif for tracer diffusion.
+
+	# For SC, Dw(TK) *=  (viscos_0_tc / viscos)^visc (visc = 0.206 for H+)
+	# a3 > 5 or a3 = 0 or not defined ? ka = DH_B * a * (1 + (vm - v0))^a2 * mu^0.5, in Onsager-Falkenhagen eqn. (For H+, the reference ion, vm = v0 = 0, a *= (1 + mu)^a2.)
+	# a3 = -10 ? ka = DH_B * a * mu^a2  (Define a3 = -10, not used in this database.) (a3 = 24.01 for H+, a flag.)
+	# -3 < a3 < 4 ? ka = DH_B * a2 * mu^0.5 / (1 + mu^a3), Appelo, 2017: Dw(I) = Dw(TK) * exp(-a * DH_A * z * sqrt_mu / (1 + ka)) (Sr+2 in this database)
+
+	# If a_v_dif <> 0, Dw(TK) *= (viscos_0_tc / viscos)^a_v_dif in TRANSPORT.
+e- = e-
+H2O = H2O
+	-dw 2.299e-9 -254
+	# H2O + 0.01e- = H2O-0.01; -log_k -9 # aids convergence
+Li+ = Li+
+	-gamma 6 0 # The apparent volume parameters are defined in ref. 1 & 2
+	-Vm -0.419 -0.069 13.16 -2.78 0.416 0 0.296 -12.4 -2.74e-3 1.26 # ref. 2 and Ellis, 1968, J. Chem. Soc. A, 1138
+	-viscosity 0.162 -2.45e-2 3.73e-2 9.7e-4 8.1e-4 2.087 # < 10 M LiCl
+	-dw 1.03e-9 -14 4.03 0.8341 1.679
+Na+ = Na+
+	-gamma 4 0.075
+	-gamma 4.08 0.082 # halite solubility
+	-Vm 2.28 -4.38 -4.1 -0.586 0.09 4 0.3 52 -3.33e-3 0.566
+	# -Vm   2.28  -4.38  -4.1  -0.586  0.09  4  0.3  52  -3.33e-3  0.45 # for densities (rho) when I > 3.
+	-viscosity 0.1387 -8.66e-2 1.25e-2 1.45e-2 7.5e-3 1.062
+	-dw 1.33e-9 75 3.627 0 0.7037
+K+ = K+
+	-gamma 3.5 0.015
+	-Vm 3.322 -1.473 6.534 -2.712 9.06e-2 3.5 0 29.7 0 1
+	-viscosity 0.116 -0.191 1.52e-2 1.4e-2 2.59e-2 0.9028
+	-dw 1.96e-9 254 3.484 0 0.1964
+Mg+2 = Mg+2
+	-gamma 5.5 0.2
+	-Vm -1.41 -8.6 11.13 -2.39 1.332 5.5 1.29 -32.9 -5.86e-3 1
+	-viscosity 0.426 0 0 1.66e-3 4.32e-3 2.461
+	-dw 0.705e-9 -4 5.569 0 1.047
+Ca+2 = Ca+2
+	-gamma 5 0.165
+	-Vm -0.3456 -7.252 6.149 -2.479 1.239 5 1.6 -57.1 -6.12e-3 1
+	-viscosity 0.359 -0.158 4.2e-2 1.5e-3 8.04e-3 2.3 # ref. 4, CaCl2 < 6 M
+	-dw 0.792e-9 34 5.411 0 1.046
+Sr+2 = Sr+2
+	-gamma 5.26 0.121
+	-Vm -1.57e-2 -10.15 10.18 -2.36 0.86 5.26 0.859 -27 -4.1e-3 1.97
+	-viscosity 0.472 -0.252 5.51e-3 3.67e-3 0 1.876
+	-dw 0.794e-9 149 0.805 1.961 1e-9 0.7876
+Ba+2 = Ba+2
+	-gamma 5 0
+	-gamma 4 0.153 # Barite solubility
+	-Vm 2.063 -10.06 1.9534 -2.36 0.4218 5 1.58 -12.03 -8.35e-3 1
+	-viscosity 0.338 -0.227 1.39e-2 3.07e-2 0 0.768
+	-dw 0.848e-9 174 10.53 0 3
+Fe+2 = Fe+2
+	-gamma 6 0
+	-Vm -0.3255 -9.687 1.536 -2.379 0.3033 6 -4.21e-2 39.7 0 1
+	-dw 0.719e-9
+Mn+2 = Mn+2
+	-gamma 6 0
+	-Vm -1.1 -8.03 4.08 -2.45 1.4 6 8.07 0 -1.51e-2 0.118
+	-dw 0.688e-9
+Al+3 = Al+3
+	-gamma 9 0
+	-Vm -2.28 -17.1 10.9 -2.07 2.87 9 0 0 5.5e-3 1 # ref. 2 and Barta and Hepler, 1986, Can. J.C. 64, 353
+	-dw 0.559e-9
+H4SiO4 = H4SiO4
+	-Vm 10.5 1.7 20 -2.7 0.1291 # supcrt  2*H2O in a1
+	-dw 1.1e-9
+Cl- = Cl-
+	-gamma 3.5 0.015
+	-gamma 3.63 0.017 # cf. pitzer.dat
+	-Vm 4.465 4.801 4.325 -2.847 1.748 0 -0.331 20.16 0 1
+	-viscosity 0 0 0 0 0 0 1 # the reference solute
+	-dw 2.033e-9 216 3.16 0.2071 0.7432
+CO3-2 = CO3-2
+	-gamma 5.4 0
+	-Vm 6.09 -2.78 -0.405 -5.3 5.02 0 0.169 101 -1.38e-2 0.9316
+	-viscosity -0.5 0.6521 5.44e-3 1.06e-3 -2.18e-2 1.208 -2.147
+	-dw 0.955e-9 -103 2.246 7.13e-2 0.3686
+SO4-2 = SO4-2
+	-gamma 5 -0.04
+	-Vm -7.77 43.17 176 -51.45 3.794 0 42.99 -541 -0.145 0.45 # with analytical_expressions for log K of NaSO4-, KSO4- & MgSO4, 0 - 200 oC
+	-viscosity -0.3 0.501 2.57e-3 0.195 3.14e-2 2.015 0.605
+	-dw 1.07e-9 -114 17 6.02e-2 4.94e-2
+NO3- = NO3-
+	-gamma 3 0
+	-Vm 6.32 6.78 0 -3.06 0.346 0 0.93 0 -0.012 1
+	-viscosity 8.37e-2 -0.458 1.54e-2 0.34 1.79e-2 5.02e-2 0.7381
+	-dw 1.9e-9 104 1.11
+# begin modification stimela.dat 
+# uncommented Amm definitions 
+AmmH+ = AmmH+
+	-gamma 2.5 0
+	-Vm 5.35 2.345 3.72 -2.88 1.55 2.5 -4.54 217 2.344e-2 0.569
+	-viscosity 9.9e-2 -0.159 1.36e-2 6.51e-3 3.21e-2 0.972
+	-dw 1.98e-9 203 1.47 2.644 6.81e-2
+# added [N-3]H4+, [N+3]O2-, [Fe+2]+2 and [Mn+2]+2
+[N-3]H4+ = [N-3]H4+
+	-gamma 2.5 0
+	-Vm 5.35 2.345 3.72 -2.88 1.55 2.5 -4.54 217 2.344e-2 0.569
+	-viscosity 9.9e-2 -0.159 1.36e-2 6.51e-3 3.21e-2 0.972
+	-dw 1.98e-9 203 1.47 2.644 6.81e-2
+[N+3]O2- = [N+3]O2-
+	-gamma 3 0
+	-Vm 5.5864 5.859 3.4472 -3.0212 1.1847 # supcrt
+	-dw 1.91e-9
+[Fe+2]+2 = [Fe+2]+2
+	-gamma 6 0
+	-Vm -0.3255 -9.687 1.536 -2.379 0.3033 6 -4.21e-2 39.7 0 1
+	-dw 0.719e-9
+[Mn+2]+2 = [Mn+2]+2
+	-gamma 6 0
+	-Vm -1.1 -8.03 4.08 -2.45 1.4 6 8.07 0 -1.51e-2 0.118
+	-dw 0.688e-9
+# end modification stimela.dat
+H3BO3 = H3BO3
+	-Vm 7.0643 8.8547 3.5844 -3.1451 -0.2 # supcrt
+	-dw 1.1e-9
+PO4-3 = PO4-3
+	-gamma 4 0
+	-Vm 1.24 -9.07 9.31 -2.4 5.61 0 0 0 -1.41e-2 1
+	-dw 0.612e-9
+F- = F-
+	-gamma 3.5 0
+	-Vm 0.928 1.36 6.27 -2.84 1.84 0 0 -0.318 0 1
+	-viscosity 0 2.85e-2 1.35e-2 6.11e-2 4.38e-3 1.384 0.586
+	-dw 1.46e-9 -36 4.352
+Br- = Br-
+	-gamma 3 0
+	-Vm 6.72 2.85 4.21 -3.14 1.38 0 -9.56e-2 7.08 -1.56e-3 1
+	-viscosity -6.98e-2 -0.141 1.78e-2 0.159 7.76e-3 6.25e-2 0.859
+	-dw 2.09e-9 208 3.5 0 0.5737
+Zn+2 = Zn+2
+	-gamma 5 0
+	-Vm -1.96 -10.4 14.3 -2.35 1.46 5 -1.43 24 1.67e-2 1.11
+	-dw 0.715e-9
+Cd+2 = Cd+2
+	-Vm 1.63 -10.7 1.01 -2.34 1.47 5 0 0 0 1
+	-dw 0.717e-9
+Pb+2 = Pb+2
+	-Vm -0.0051 -7.7939 8.8134 -2.4568 1.0788 4.5 # supcrt
+	-dw 0.945e-9
+Cu+2 = Cu+2
+	-gamma 6 0
+	-Vm -1.13 -10.5 7.29 -2.35 1.61 6 9.78e-2 0 3.42e-3 1
+	-dw 0.733e-9
+# redox-uncoupled gases
+Hdg = Hdg # H2
+	-Vm 6.52 0.78 0.12 # supcrt
+	-dw 5.13e-9
+Oxg = Oxg # O2
+	-Vm 5.7889 6.3536 3.2528 -3.0417 -0.3943 # supcrt
+	-dw 2.35e-9
+Mtg = Mtg # CH4
+	-Vm 9.01 -1.11 0 -1.85 -1.5 # Hnedkovsky et al., 1996, JCT 28, 125
+	-dw 1.85e-9
+Ntg = Ntg # N2
+	-Vm 7 # Pray et al., 1952, IEC 44 1146
+	-dw 1.96e-9 -90 # Cadogan et al. 2014, JCED 59, 519
+H2Sg = H2Sg # H2S
+	-Vm 1.39 28.3 0 -7.22 -0.59 # Hnedkovsky et al., 1996, JCT 28, 125
+	-dw 2.1e-9
+# begin modification stimela.dat 
+[C-4]H4 = [C-4]H4 # CH4
+	-Vm 9.01 -1.11 0 -1.85 -1.5 # Hnedkovsky et al., 1996, JCT 28, 125
+	-dw 1.85e-9
+H2[S-2] = H2[S-2] # H2S
+	-Vm 1.39 28.3 0 -7.22 -0.59 # Hnedkovsky et al., 1996, JCT 28, 125
+	-dw 2.1e-9
+# end modification stimela.dat
+# aqueous species
+H2O = OH- + H+
+	-analytic 293.29227 0.1360833 -10576.913 -123.73158 0 -6.996455e-5
+	-gamma 3.5 0
+	-Vm -9.66 28.5 80 -22.9 1.89 0 1.09 0 0 1
+	-viscosity -2.26e-2 0.106 2.184e-2  -3.2e-3 0 0.4082 -1.634 # < 5 M Li,Na,KOH
+	-dw 5.27e-9 478 0.8695
+2 H2O = O2 + 4 H+ + 4 e-
+	-log_k -86.08
+	-delta_h 134.79 kcal
+	-Vm 5.7889 6.3536 3.2528 -3.0417 -0.3943 # supcrt
+	-dw 2.35e-9
+2 H+ + 2 e- = H2
+	-log_k -3.15
+	-delta_h -1.759 kcal
+	-Vm 6.52 0.78 0.12 # supcrt
+	-dw 5.13e-9
+H+ + Cl- = HCl
+	-log_k -0.5
+	-analytical_expression 0.334 -2.684e-3 1.015 # from Pitzer.dat, up to 15 M HCl, 0 - 50°C
+	-gamma 0 0.4256
+	-viscosity 0.921 -0.765 8.32e-3 8.25e-4 2.53e-3 4.223
+CO3-2 + H+ = HCO3-
+	-log_k 10.329;  -delta_h -3.561 kcal
+	-analytic 107.8871 0.03252849 -5151.79 -38.92561 563713.9
+	-gamma 5.4 0
+	-Vm 10.26 -2.92 -12.58 -0.241 2.23 0 -5.49 320 2.83e-2 1.144
+	-viscosity -0.6 1.366 -1.216e-2 0e-2 3.139e-2 -1.135 1.253
+	-dw 1.18e-9 -190 11.386
+CO3-2 + 2 H+ = CO2 + H2O
+	-log_k 16.681
+	-delta_h -5.738 kcal
+	-analytic 464.1965 0.09344813 -26986.16 -165.75951 2248628.9
+	-Vm 7.29 0.92 2.07 -1.23 -1.6 # McBride et al. 2015, JCED 60, 171
+	-gamma 0 0.066 # Rumpf et al. 1994, J. Sol. Chem. 23, 431
+	-viscosity 6.8e-3 9.03e-2 3.27e-2 0 0 0 0.18
+	-dw 1.92e-9 -120 # TK dependence from Cadogan et al. 2014, , JCED 59, 519
+2 CO2 = (CO2)2 # activity correction for CO2 solubility at high P, T
+	-log_k -1.8
+	-analytical_expression 8.68 -0.0103 -2190
+	-Vm 14.58 1.84 4.14 -2.46 -3.2
+	-viscosity 1.36e-2 0.1806 3.27e-2 0 0 0 0.36
+	-dw 1.92e-9 -120 # TK dependence from Cadogan et al. 2014, , JCED 59, 519
+CO3-2 + 10 H+ + 8 e- = CH4 + 3 H2O
+	-log_k 41.071
+	-delta_h -61.039 kcal
+	-Vm 9.01 -1.11 0 -1.85 -1.5 # Hnedkovsky et al., 1996, JCT 28, 125
+	-dw 1.85e-9
+SO4-2 + H+ = HSO4-
+	-log_k 1.988;  -delta_h 3.85 kcal
+	-analytic -56.889 0.006473 2307.9 19.8858
+	-Vm 8.2 9.259 2.1108 -3.1618 1.1748 0 -0.3 15 0 1
+	-viscosity 0.5 -6.97e-2 6.07e-2 1e-5 -0.1333 0.4865 0.7987
+	-dw 1.22e-9 1000 15 2.861
+HS- = S-2 + H+
+	-log_k -12.918
+	-delta_h 12.1 kcal
+	-gamma 5 0
+	-dw 0.731e-9
+SO4-2 + 9 H+ + 8 e- = HS- + 4 H2O
+	-log_k 33.65
+	-delta_h -60.14 kcal
+	-gamma 3.5 0
+	-Vm 5.0119 4.9799 3.4765 -2.9849 1.441 # supcrt
+	-dw 1.73e-9
+HS- + H+ = H2S
+	-log_k 6.994; -delta_h -5.3 kcal
+	-analytical -11.17 0.02386 3279
+	-Vm 1.39 28.3 0 -7.22 -0.59 # Hnedkovsky et al., 1996, JCT 28, 125
+	-dw 2.1e-9
+2 H2S = (H2S)2 # activity correction for H2S solubility at high P, T
+	-analytical_expression 10.227 -0.01384 -2200
+	-Vm 36.41 -71.95 0 0 2.58
+	-dw 2.1e-9
+H2Sg = HSg- + H+
+	-log_k -6.994; -delta_h 5.3 kcal
+	-analytical_expression 11.17 -0.02386 -3279
+	-gamma 3.5 0
+	-Vm 5.0119 4.9799 3.4765 -2.9849 1.441 # supcrt
+	-dw 1.73e-9
+2 H2Sg = (H2Sg)2 # activity correction for H2S solubility at high P, T
+	-analytical_expression 10.227 -0.01384 -2200
+	-Vm 36.41 -71.95 0 0 2.58
+	-dw 2.1e-9
+# begin modification stimela.dat 
+H2[S-2] = H[S-2]- + H+
+	-log_k -6.994; -delta_h 5.3 kcal
+	-analytical_expression 11.17 -0.02386 -3279
+	-gamma 3.5 0
+	-Vm 5.0119 4.9799 3.4765 -2.9849 1.441 # supcrt
+	-dw 1.73e-9	1.73e-9
+2 H2[S-2] = (H2[S-2])2 # activity correction for H2S solubility at high P, T
+	-analytical_expression 10.227 -0.01384 -2200
+	-Vm 36.41 -71.95 0 0 2.58
+	-dw 2.1e-9
+# end modification stimela.dat
+NO3- + 2 H+ + 2 e- = NO2- + H2O
+	-log_k 28.57
+	-delta_h -43.76 kcal
+	-gamma 3 0
+	-Vm 5.5864 5.859 3.4472 -3.0212 1.1847 # supcrt
+	-dw 1.91e-9
+2 NO3- + 12 H+ + 10 e- = N2 + 6 H2O
+	-log_k 207.08
+	-delta_h -312.13 kcal
+	-Vm 7 # Pray et al., 1952, IEC 44 1146
+	-dw 1.96e-9 -90 # Cadogan et al. 2014, JCED 59, 519
+NO3- + 10 H+ + 8 e- = NH4+ + 3 H2O
+	-log_k 119.077
+	-delta_h -187.055 kcal
+	-gamma 2.5 0
+	-Vm 5.35 2.345 3.72 -2.88 1.55 2.5 -4.54 217 2.344e-2 0.569
+	-viscosity 9.9e-2 -0.159 1.36e-2 6.51e-3 3.21e-2 0.972
+	-dw 1.98e-9 203 1.47 2.644 6.81e-2
+# begin modification stimela.dat 
+# uncommented Amm definitions 
+AmmH+ = Amm + H+
+	-log_k -9.252
+	-delta_h 12.48 kcal
+	-analytic 0.6322 -0.001225 -2835.76
+	-Vm 6.69 2.8 3.58 -2.88 1.43
+	-viscosity 0.08 0 0 7.82e-3 -0.134 -0.986
+	-dw 2.28e-9
+# definition [N-3]H3 
+[N-3]H4+ = [N-3]H3 + H+
+	-log_k -9.252
+	-delta_h 12.48 kcal
+	-analytic 0.6322 -0.001225 -2835.76
+	-Vm 6.69 2.8 3.58 -2.88 1.43
+	-viscosity 0.08 0 0 7.82e-3 -0.134 -0.986
+	-dw 2.28e-9
+# end modification stimela.dat
+NH4+ = NH3 + H+
+	-log_k -9.252
+	-delta_h 12.48 kcal
+	-analytic 0.6322 -0.001225 -2835.76
+	-Vm 6.69 2.8 3.58 -2.88 1.43
+	-viscosity 0.08 0 0 7.82e-3 -0.134 -0.986
+	-dw 2.28e-9
+# begin modification stimela.dat 
+# uncommented Amm definitions 
+AmmH+ + SO4-2 = AmmHSO4-
+	-gamma 2.08 -0.0416
+	-log_k	1.211; -delta_h 8.56 kJ
+	-Vm -8.78 0 -36.09 0 -8.60 0 87.62 0 -0.3123 0.1172
+	-viscosity 0 0.116 -8.6e-3 0.159 -9.3e-3 0.522 0.627
+	-dw 0.9e-9 100 2.1 2 0
+# definition [N-3]H4SO4- 
+[N-3]H4+ + SO4-2 = [N-3]H4SO4-
+	-gamma 2.08 -0.0416
+	-log_k	1.211; -delta_h 8.56 kJ
+	-Vm -8.78 0 -36.09 0 -8.60 0 87.62 0 -0.3123 0.1172
+	-viscosity 0 0.116 -8.6e-3 0.159 -9.3e-3 0.522 0.627
+	-dw 0.9e-9 100 2.1 2 0
+# end modification stimela.dat
+NH4+ + SO4-2 = NH4SO4-
+	-gamma 2.08 -0.0416
+	-log_k	1.211; -delta_h 8.56 kJ
+	-Vm -8.78 0 -36.09 0 -8.60 0 87.62 0 -0.3123 0.1172
+	-viscosity 0 0.116 -8.6e-3 0.159 -9.3e-3 0.522 0.627
+	-dw 0.9e-9 100 2.1 2 0
+H3BO3 = H2BO3- + H+
+	-log_k -9.24
+	-delta_h 3.224 kcal
+H3BO3 + F- = BF(OH)3-
+	-log_k -0.4
+	-delta_h 1.85 kcal
+H3BO3 + 2 F- + H+ = BF2(OH)2- + H2O
+	-log_k 7.63
+	-delta_h 1.618 kcal
+H3BO3 + 2 H+ + 3 F- = BF3OH- + 2 H2O
+	-log_k 13.67
+	-delta_h -1.614 kcal
+H3BO3 + 3 H+ + 4 F- = BF4- + 3 H2O
+	-log_k 20.28
+	-delta_h -1.846 kcal
+PO4-3 + H+ = HPO4-2
+	-log_k 12.346
+	-delta_h -3.53 kcal
+	-gamma 5 0
+	-dw 0.69e-9
+	-Vm 3.52 1.09 8.39 -2.82 3.34 0 0 0 0 1
+PO4-3 + 2 H+ = H2PO4-
+	-log_k 19.553
+	-delta_h -4.52 kcal
+	-gamma 5.4 0
+	-Vm 5.58 8.06 12.2 -3.11 1.3 0 0 0 1.62e-2 1
+	-dw 0.846e-9
+PO4-3 + 3 H+ = H3PO4
+	log_k 21.721 # log_k and delta_h from minteq.v4.dat, NIST46.3
+	delta_h -10.1 kJ
+	-Vm 7.47 12.4 6.29 -3.29 0
+H+ + F- = HF
+	-log_k 3.18
+	-delta_h 3.18 kcal
+	-analytic -2.033 0.012645 429.01
+	-Vm 3.4753 .7042 5.4732 -2.8081 -.0007 # supcrt
+H+ + 2 F- = HF2-
+	-log_k 3.76
+	-delta_h 4.55 kcal
+	-Vm 5.2263 4.9797 3.7928 -2.9849 1.2934 # supcrt
+Ca+2 + H2O = CaOH+ + H+
+	-log_k -12.78
+Ca+2 + CO3-2 = CaCO3
+	-log_k 3.224; -delta_h 3.545 kcal
+	-analytic -1228.732 -0.29944 35512.75 485.818
+	-dw 4.46e-10 # complexes: calc'd with the Pikal formula
+	-Vm -.243 -8.3748 9.0417 -2.4328 -.03 # supcrt
+Ca+2 + CO3-2 + H+ = CaHCO3+
+	-log_k 10.91; -delta_h 4.38 kcal
+	-analytic -6.009 3.377e-2 2044
+	-gamma 6 0
+	-Vm 30.19 .01 5.75 -2.78 .308 5.4
+	-dw 5.06e-10
+Ca+2 + SO4-2 = CaSO4
+	-log_k 2.25
+	-delta_h 1.325 kcal
+	-dw 4.71e-10
+	-Vm 2.791 -.9666 6.13 -2.739 -.001 # supcrt
+Ca+2 + HSO4- = CaHSO4+
+	-log_k 1.08
+Ca+2 + PO4-3 = CaPO4-
+	-log_k 6.459
+	-delta_h 3.1 kcal
+	-gamma 5.4 0
+Ca+2 + HPO4-2 = CaHPO4
+	-log_k 2.739
+	-delta_h 3.3 kcal
+Ca+2 + H2PO4- = CaH2PO4+
+	-log_k 1.408
+	-delta_h 3.4 kcal
+	-gamma 5.4 0
+# Ca+2 + F- = CaF+
+	# -log_k 0.94
+	# -delta_h 4.120 kcal
+	# -gamma 5.5  0.0
+	# -Vm   .9846  -5.3773  7.8635  -2.5567  .6911 5.5 # supcrt
+Mg+2 + H2O = MgOH+ + H+
+	-log_k -11.44
+	-delta_h 15.952 kcal
+	-gamma 6.5 0
+Mg+2 + CO3-2 = MgCO3
+	-log_k 2.98
+	-delta_h 2.713 kcal
+	-analytic 0.991 0.00667
+	-Vm -0.5837 -9.2067 9.3687 -2.3984 -.03 # supcrt
+	-dw 4.21e-10
+Mg+2 + H+ + CO3-2 = MgHCO3+
+	-log_k 11.399
+	-delta_h -2.771 kcal
+	-analytic 48.6721 0.03252849 -2614.335 -18.00263 563713.9
+	-gamma 4 0
+	-Vm 2.7171 -1.1469 6.2008 -2.7316 .5985 4 # supcrt
+	-dw 4.78e-10
+Mg+2 + SO4-2 = MgSO4
+	-gamma 0 0.2
+	-log_k 2.42; -delta_h 19 kJ
+	-analytical_expression 0 9.64e-3 -136 # mean salt gamma from Pitzer.dat and epsomite/hexahydrite/kieserite solubilities, 0 - 200 oC
+	-Vm 8.65 -10.21 29.58 -18.6 1.061
+	-viscosity 0.318 -5.4e-4 -3.42e-2 0.708 3.7e-3 0.696
+	-dw 4.45e-10
+SO4-2 + MgSO4 = Mg(SO4)2-2
+	-gamma 7 0.047
+	-log_k 0.52; -delta_h -13.6 kJ
+	-analytical_expression 0 -1.51e-3 0 0 8.604e4 # mean salt gamma from Pitzer.dat and epsomite/hexahydrite/kieserite solubilities, 0 - 200 oC
+	-Vm -8.14 -62.2 -15.96 3.29 -3.01 0 150 0 0.153 3.79e-2
+	-viscosity -0.169 5e-4 -5.69e-2 0.11 2.03e-3 2.027 -1e-3
+	-dw 0.845e-9 -200 8 0 0.965
+Mg+2 + PO4-3 = MgPO4-
+	-log_k 6.589
+	-delta_h 3.1 kcal
+	-gamma 5.4 0
+Mg+2 + HPO4-2 = MgHPO4
+	-log_k 2.87
+	-delta_h 3.3 kcal
+Mg+2 + H2PO4- = MgH2PO4+
+	-log_k 1.513
+	-delta_h 3.4 kcal
+	-gamma 5.4 0
+Mg+2 + F- = MgF+
+	-log_k 1.82
+	-delta_h 3.2 kcal
+	-gamma 4.5 0
+	-Vm .6494 -6.1958 8.1852 -2.5229 .9706 4.5 # supcrt
+# Na+ + OH- = NaOH
+	# -log_k -14.7 # remove this complex
+Na+ + HCO3- = NaHCO3
+	-log_k -0.06; -delta_h 21 kJ
+	-gamma 0 0.2
+	-Vm 7.95 0 0 0 0.609
+	-viscosity -4e-2 -2.717 1.67e-5
+	-dw 6.73e-10
+Na+ + SO4-2 = NaSO4-
+	-gamma 5.5 0
+	-log_k 0.6; -delta_h -14.4 kJ
+	-analytical_expression 255.903 0.10057 0 -1.11138e2 -8.5983e5 # mirabilite/thenardite solubilities, 0 - 200 oC
+	-Vm 1.99 -10.78 21.88 -12.7 1.601 5 32.38 501 1.565e-2 0.2325
+	-viscosity 0.2 -5.93e-2 -4e-4 8.46e-3 1.78e-3 2.308 -0.208
+	-dw 1.13e-9 -23 8.5 0.392 0.521
+Na+ + HPO4-2 = NaHPO4-
+	-log_k 0.29
+	-gamma 5.4 0
+	-Vm 5.2 8.1 13 -3 0.9 0 0 1.62e-2 1
+Na+ + F- = NaF
+	-log_k -0.24
+	-Vm 2.7483 -1.0708 6.1709 -2.7347 -.03 # supcrt
+K+ + HCO3- = KHCO3
+	-log_k -0.35;  -delta_h 12 kJ
+	-gamma 0 9.4e-3
+	-Vm 9.48 0 0 0 -0.542
+	-viscosity 0.7 -1.289 9e-2
+K+ + SO4-2 = KSO4-
+	-gamma 5.4 0.19
+	-log_k 0.6; -delta_h -10.4 kJ
+	-analytical_expression -3.0246 9.986e-3 0 0 1.093e5 # arcanite solubility, 0 - 200 oC
+	-Vm 13.48 -18.03 61.74 -19.6 2.046 5.4 -17.32 0 0.1522 1.919
+	-viscosity -1 1.06 1e-4 -0.464 3.78e-2 0.539 -0.69
+	-dw 0.9e-9 63 8.48 0 1.8
+K+ + HPO4-2 = KHPO4-
+	-log_k 0.29
+	-gamma 5.4 0
+	-Vm 5.4 8.1 19 -3.1 0.7 0 0 0 1.62e-2 1
+Fe+2 + H2O = FeOH+ + H+
+	-log_k -9.5
+	-delta_h 13.2 kcal
+	-gamma 5 0
+Fe+2 + 3 H2O = Fe(OH)3- + 3 H+
+	-log_k -31
+	-delta_h 30.3 kcal
+	-gamma 5 0
+Fe+2 + Cl- = FeCl+
+	-log_k 0.14
+Fe+2 + CO3-2 = FeCO3
+	-log_k 4.38
+Fe+2 + HCO3- = FeHCO3+
+	-log_k 2
+Fe+2 + SO4-2 = FeSO4
+	-log_k 2.25
+	-delta_h 3.23 kcal
+	-Vm -13 0 123
+Fe+2 + HSO4- = FeHSO4+
+	-log_k 1.08
+Fe+2 + 2 HS- = Fe(HS)2
+	-log_k 8.95
+Fe+2 + 3 HS- = Fe(HS)3-
+	-log_k 10.987
+Fe+2 + HPO4-2 = FeHPO4
+	-log_k 3.6
+Fe+2 + H2PO4- = FeH2PO4+
+	-log_k 2.7
+	-gamma 5.4 0
+Fe+2 + F- = FeF+
+	-log_k 1
+Fe+2 = Fe+3 + e-
+	-log_k -13.02
+	-delta_h 9.68 kcal
+	-gamma 9 0
+Fe+3 + H2O = FeOH+2 + H+
+	-log_k -2.19
+	-delta_h 10.4 kcal
+	-gamma 5 0
+Fe+3 + 2 H2O = Fe(OH)2+ + 2 H+
+	-log_k -5.67
+	-delta_h 17.1 kcal
+	-gamma 5.4 0
+Fe+3 + 3 H2O = Fe(OH)3 + 3 H+
+	-log_k -12.56
+	-delta_h 24.8 kcal
+Fe+3 + 4 H2O = Fe(OH)4- + 4 H+
+	-log_k -21.6
+	-delta_h 31.9 kcal
+	-gamma 5.4 0
+Fe+2 + 2 H2O = Fe(OH)2 + 2 H+
+	-log_k -20.57
+	-delta_h 28.565 kcal
+2 Fe+3 + 2 H2O = Fe2(OH)2+4 + 2 H+
+	-log_k -2.95
+	-delta_h 13.5 kcal
+3 Fe+3 + 4 H2O = Fe3(OH)4+5 + 4 H+
+	-log_k -6.3
+	-delta_h 14.3 kcal
+Fe+3 + Cl- = FeCl+2
+	-log_k 1.48
+	-delta_h 5.6 kcal
+	-gamma 5 0
+Fe+3 + 2 Cl- = FeCl2+
+	-log_k 2.13
+	-gamma 5 0
+Fe+3 + 3 Cl- = FeCl3
+	-log_k 1.13
+Fe+3 + SO4-2 = FeSO4+
+	-log_k 4.04
+	-delta_h 3.91 kcal
+	-gamma 5 0
+Fe+3 + HSO4- = FeHSO4+2
+	-log_k 2.48
+Fe+3 + 2 SO4-2 = Fe(SO4)2-
+	-log_k 5.38
+	-delta_h 4.6 kcal
+Fe+3 + HPO4-2 = FeHPO4+
+	-log_k 5.43
+	-delta_h 5.76 kcal
+	-gamma 5 0
+Fe+3 + H2PO4- = FeH2PO4+2
+	-log_k 5.43
+	-gamma 5.4 0
+Fe+3 + F- = FeF+2
+	-log_k 6.2
+	-delta_h 2.7 kcal
+	-gamma 5 0
+Fe+3 + 2 F- = FeF2+
+	-log_k 10.8
+	-delta_h 4.8 kcal
+	-gamma 5 0
+Fe+3 + 3 F- = FeF3
+	-log_k 14
+	-delta_h 5.4 kcal
+Mn+2 + H2O = MnOH+ + H+
+	-log_k -10.59
+	-delta_h 14.4 kcal
+	-gamma 5 0
+Mn+2 + 3 H2O = Mn(OH)3- + 3 H+
+	-log_k -34.8
+	-gamma 5 0
+Mn+2 + Cl- = MnCl+
+	-log_k 0.61
+	-gamma 5 0
+	-Vm 7.25 -1.08 -25.8 -2.73 3.99 5 0 0 0 1
+Mn+2 + 2 Cl- = MnCl2
+	-log_k 0.25
+	-Vm 1e-5 0 144
+Mn+2 + 3 Cl- = MnCl3-
+	-log_k -0.31
+	-gamma 5 0
+	-Vm 11.8 0 0 0 2.4 0 0 0 3.6e-2 1
+Mn+2 + CO3-2 = MnCO3
+	-log_k 4.9
+Mn+2 + HCO3- = MnHCO3+
+	-log_k 1.95
+	-gamma 5 0
+Mn+2 + SO4-2 = MnSO4
+	-log_k 2.25
+	-delta_h 3.37 kcal
+	-Vm -1.31 -1.83 62.3 -2.7
+Mn+2 + 2 NO3- = Mn(NO3)2
+	-log_k 0.6
+	-delta_h -0.396 kcal
+	-Vm 6.16 0 29.4 0 0.9
+Mn+2 + F- = MnF+
+	-log_k 0.84
+	-gamma 5 0
+Mn+2 = Mn+3 + e-
+	-log_k -25.51
+	-delta_h 25.8 kcal
+	-gamma 9 0
+Al+3 + H2O = AlOH+2 + H+
+	-log_k -5
+	-delta_h 11.49 kcal
+	-analytic -38.253 0 -656.27 14.327
+	-gamma 5.4 0
+	-Vm -1.46 -11.4 10.2 -2.31 1.67 5.4 0 0 0 1 # Barta and Hepler, 1986, Can. J. Chem. 64, 353
+Al+3 + 2 H2O = Al(OH)2+ + 2 H+
+	-log_k -10.1
+	-delta_h 26.9 kcal
+	-gamma 5.4 0
+	-analytic 88.5 0 -9391.6 -27.121
+Al+3 + 3 H2O = Al(OH)3 + 3 H+
+	-log_k -16.9
+	-delta_h 39.89 kcal
+	-analytic 226.374 0 -18247.8 -73.597
+Al+3 + 4 H2O = Al(OH)4- + 4 H+
+	-log_k -22.7
+	-delta_h 42.3 kcal
+	-analytic 51.578 0 -11168.9 -14.865
+	-gamma 4.5 0
+	-dw 1.04e-9 # Mackin & Aller, 1983, GCA 47, 959
+Al+3 + SO4-2 = AlSO4+
+	-log_k 3.5
+	-delta_h 2.29 kcal
+	-gamma 4.5 0
+Al+3 + 2 SO4-2 = Al(SO4)2-
+	-log_k 5
+	-delta_h 3.11 kcal
+	-gamma 4.5 0
+Al+3 + HSO4- = AlHSO4+2
+	-log_k 0.46
+Al+3 + F- = AlF+2
+	-log_k 7
+	-delta_h 1.06 kcal
+	-gamma 5.4 0
+Al+3 + 2 F- = AlF2+
+	-log_k 12.7
+	-delta_h 1.98 kcal
+	-gamma 5.4 0
+Al+3 + 3 F- = AlF3
+	-log_k 16.8
+	-delta_h 2.16 kcal
+Al+3 + 4 F- = AlF4-
+	-log_k 19.4
+	-delta_h 2.2 kcal
+	-gamma 4.5 0
+# Al+3 + 5 F- = AlF5-2
+	# log_k 20.6
+	# delta_h 1.840 kcal
+# Al+3 + 6 F- = AlF6-3
+	# log_k 20.6
+	# delta_h -1.670 kcal
+H4SiO4 = H3SiO4- + H+
+	-log_k -9.83
+	-delta_h 6.12 kcal
+	-analytic -302.3724 -0.050698 15669.69 108.18466 -1119669
+	-gamma 4 0
+	-Vm 7.94 1.0881 5.3224 -2.824 1.4767 # supcrt + H2O in a1
+H4SiO4 = H2SiO4-2 + 2 H+
+	-log_k -23
+	-delta_h 17.6 kcal
+	-analytic -294.0184 -0.07265 11204.49 108.18466 -1119669
+	-gamma 5.4 0
+H4SiO4 + 4 H+ + 6 F- = SiF6-2 + 4 H2O
+	-log_k 30.18
+	-delta_h -16.26 kcal
+	-gamma 5 0
+	-Vm 8.5311 13.0492 .6211 -3.3185 2.7716 # supcrt
+Ba+2 + H2O = BaOH+ + H+
+	-log_k -13.47
+	-gamma 5 0
+Ba+2 + CO3-2 = BaCO3
+	-log_k 2.71
+	-delta_h 3.55 kcal
+	-analytic 0.113 0.008721
+	-Vm .2907 -7.0717 8.5295 -2.4867 -.03 # supcrt
+Ba+2 + HCO3- = BaHCO3+
+	-log_k 0.982
+	-delta_h 5.56 kcal
+	-analytic -3.0938 0.013669
+Ba+2 + SO4-2 = BaSO4
+	-log_k 2.7
+Sr+2 + H2O = SrOH+ + H+
+	-log_k -13.29
+	-gamma 5 0
+Sr+2 + CO3-2 + H+ = SrHCO3+
+	-log_k 11.509
+	-delta_h 2.489 kcal
+	-analytic 104.6391 0.04739549 -5151.79 -38.92561 563713.9
+	-gamma 5.4 0
+Sr+2 + CO3-2 = SrCO3
+	-log_k 2.81
+	-delta_h 5.22 kcal
+	-analytic -1.019 0.012826
+	-Vm -.1787 -8.2177 8.9799 -2.4393 -.03 # supcrt
+Sr+2 + SO4-2 = SrSO4
+	-log_k 2.29
+	-delta_h 2.08 kcal
+	-Vm 6.791 -.9666 6.13 -2.739 -.001 # celestite solubility
+Li+ + SO4-2 = LiSO4-
+	-log_k 0.64
+	-gamma 5 0
+Cu+2 + e- = Cu+
+	-log_k 2.72
+	-delta_h 1.65 kcal
+	-gamma 2.5 0
+Cu+ + 2 Cl- = CuCl2-
+	-log_k 5.5
+	-delta_h -0.42 kcal
+	-gamma 4 0
+Cu+ + 3 Cl- = CuCl3-2
+	-log_k 5.7
+	-delta_h 0.26 kcal
+	-gamma 5 0
+Cu+2 + CO3-2 = CuCO3
+	-log_k 6.73
+Cu+2 + 2 CO3-2 = Cu(CO3)2-2
+	-log_k 9.83
+Cu+2 + HCO3- = CuHCO3+
+	-log_k 2.7
+Cu+2 + Cl- = CuCl+
+	-log_k 0.43
+	-delta_h 8.65 kcal
+	-gamma 4 0
+	-Vm -4.19 0 30.4 0 0 4 0 0 1.94e-2 1
+Cu+2 + 2 Cl- = CuCl2
+	-log_k 0.16
+	-delta_h 10.56 kcal
+	-Vm 26.8 0 -136
+Cu+2 + 3 Cl- = CuCl3-
+	-log_k -2.29
+	-delta_h 13.69 kcal
+	-gamma 4 0
+Cu+2 + 4 Cl- = CuCl4-2
+	-log_k -4.59
+	-delta_h 17.78 kcal
+	-gamma 5 0
+Cu+2 + F- = CuF+
+	-log_k 1.26
+	-delta_h 1.62 kcal
+Cu+2 + H2O = CuOH+ + H+
+	-log_k -8
+	-gamma 4 0
+Cu+2 + 2 H2O = Cu(OH)2 + 2 H+
+	-log_k -13.68
+Cu+2 + 3 H2O = Cu(OH)3- + 3 H+
+	-log_k -26.9
+Cu+2 + 4 H2O = Cu(OH)4-2 + 4 H+
+	-log_k -39.6
+2 Cu+2 + 2 H2O = Cu2(OH)2+2 + 2 H+
+	-log_k -10.359
+	-delta_h 17.539 kcal
+	-analytical 2.497 0 -3833
+Cu+2 + SO4-2 = CuSO4
+	-log_k 2.31
+	-delta_h 1.22 kcal
+	-Vm 5.21 0 -14.6
+Cu+2 + 3 HS- = Cu(HS)3-
+	-log_k 25.9
+Zn+2 + H2O = ZnOH+ + H+
+	-log_k -8.96
+	-delta_h 13.4 kcal
+Zn+2 + 2 H2O = Zn(OH)2 + 2 H+
+	-log_k -16.9
+Zn+2 + 3 H2O = Zn(OH)3- + 3 H+
+	-log_k -28.4
+Zn+2 + 4 H2O = Zn(OH)4-2 + 4 H+
+	-log_k -41.2
+Zn+2 + Cl- = ZnCl+
+	-log_k 0.43
+	-delta_h 7.79 kcal
+	-gamma 4 0
+	-Vm 14.8 -3.91 -105.7 -2.62 0.203 4 0 0 -5.05e-2 1
+Zn+2 + 2 Cl- = ZnCl2
+	-log_k 0.45
+	-delta_h 8.5 kcal
+	-Vm -10.1 4.57 241 -2.97 -1e-3
+Zn+2 + 3 Cl- = ZnCl3-
+	-log_k 0.5
+	-delta_h 9.56 kcal
+	-gamma 4 0
+	-Vm 0.772 15.5 -0.349 -3.42 1.25 0 -7.77 0 0 1
+Zn+2 + 4 Cl- = ZnCl4-2
+	-log_k 0.2
+	-delta_h 10.96 kcal
+	-gamma 5 0
+	-Vm 28.42 28 -5.26 -3.94 2.67 0 0 0 4.62e-2 1
+Zn+2 + H2O + Cl- = ZnOHCl + H+
+	-log_k -7.48
+Zn+2 + 2 HS- = Zn(HS)2
+	-log_k 14.94
+Zn+2 + 3 HS- = Zn(HS)3-
+	-log_k 16.1
+Zn+2 + CO3-2 = ZnCO3
+	-log_k 5.3
+Zn+2 + 2 CO3-2 = Zn(CO3)2-2
+	-log_k 9.63
+Zn+2 + HCO3- = ZnHCO3+
+	-log_k 2.1
+Zn+2 + SO4-2 = ZnSO4
+	-log_k 2.37
+	-delta_h 1.36 kcal
+	-Vm 2.51 0 18.8
+Zn+2 + 2 SO4-2 = Zn(SO4)2-2
+	-log_k 3.28
+	-Vm 10.9 0 -98.7 0 0 0 24 0 -0.236 1
+Zn+2 + Br- = ZnBr+
+	-log_k -0.58
+Zn+2 + 2 Br- = ZnBr2
+	-log_k -0.98
+Zn+2 + F- = ZnF+
+	-log_k 1.15
+	-delta_h 2.22 kcal
+Cd+2 + H2O = CdOH+ + H+
+	-log_k -10.08
+	-delta_h 13.1 kcal
+Cd+2 + 2 H2O = Cd(OH)2 + 2 H+
+	-log_k -20.35
+Cd+2 + 3 H2O = Cd(OH)3- + 3 H+
+	-log_k -33.3
+Cd+2 + 4 H2O = Cd(OH)4-2 + 4 H+
+	-log_k -47.35
+2 Cd+2 + H2O = Cd2OH+3 + H+
+	-log_k -9.39
+	-delta_h 10.9 kcal
+Cd+2 + H2O + Cl- = CdOHCl + H+
+	-log_k -7.404
+	-delta_h 4.355 kcal
+Cd+2 + NO3- = CdNO3+
+	-log_k 0.4
+	-delta_h -5.2 kcal
+	-Vm 5.95 0 -1.11 0 2.67 7 0 0 1.53e-2 1
+Cd+2 + Cl- = CdCl+
+	-log_k 1.98
+	-delta_h 0.59 kcal
+	-Vm 5.69 0 -30.2 0 0 6 0 0 0.112 1
+Cd+2 + 2 Cl- = CdCl2
+	-log_k 2.6
+	-delta_h 1.24 kcal
+	-Vm 5.53
+Cd+2 + 3 Cl- = CdCl3-
+	-log_k 2.4
+	-delta_h 3.9 kcal
+	-Vm 4.6 0 83.9 0 0 0 0 0 0 1
+Cd+2 + CO3-2 = CdCO3
+	-log_k 2.9
+Cd+2 + 2 CO3-2 = Cd(CO3)2-2
+	-log_k 6.4
+Cd+2 + HCO3- = CdHCO3+
+	-log_k 1.5
+Cd+2 + SO4-2 = CdSO4
+	-log_k 2.46
+	-delta_h 1.08 kcal
+	-Vm 10.4 0 57.9
+Cd+2 + 2 SO4-2 = Cd(SO4)2-2
+	-log_k 3.5
+	-Vm -6.29 0 -93 0 9.5 7 0 0 0 1
+Cd+2 + Br- = CdBr+
+	-log_k 2.17
+	-delta_h -0.81 kcal
+Cd+2 + 2 Br- = CdBr2
+	-log_k 2.9
+Cd+2 + F- = CdF+
+	-log_k 1.1
+Cd+2 + 2 F- = CdF2
+	-log_k 1.5
+Cd+2 + HS- = CdHS+
+	-log_k 10.17
+Cd+2 + 2 HS- = Cd(HS)2
+	-log_k 16.53
+Cd+2 + 3 HS- = Cd(HS)3-
+	-log_k 18.71
+Cd+2 + 4 HS- = Cd(HS)4-2
+	-log_k 20.9
+Pb+2 + H2O = PbOH+ + H+
+	-log_k -7.71
+Pb+2 + 2 H2O = Pb(OH)2 + 2 H+
+	-log_k -17.12
+Pb+2 + 3 H2O = Pb(OH)3- + 3 H+
+	-log_k -28.06
+Pb+2 + 4 H2O = Pb(OH)4-2 + 4 H+
+	-log_k -39.7
+2 Pb+2 + H2O = Pb2OH+3 + H+
+	-log_k -6.36
+Pb+2 + Cl- = PbCl+
+	-log_k 1.6
+	-delta_h 4.38 kcal
+	-Vm 2.8934 -.7165 6.0316 -2.7494 .1281 6 # supcrt
+Pb+2 + 2 Cl- = PbCl2
+	-log_k 1.8
+	-delta_h 1.08 kcal
+	-Vm 6.5402 8.1879 2.5318 -3.1175 -.03 # supcrt
+Pb+2 + 3 Cl- = PbCl3-
+	-log_k 1.7
+	-delta_h 2.17 kcal
+	-Vm 11.0396 19.1743 -1.7863 -3.5717 .7356 # supcrt
+Pb+2 + 4 Cl- = PbCl4-2
+	-log_k 1.38
+	-delta_h 3.53 kcal
+	-Vm 16.415 32.2997 -6.9452 -4.1143 2.3118 # supcrt
+Pb+2 + CO3-2 = PbCO3
+	-log_k 7.24
+Pb+2 + 2 CO3-2 = Pb(CO3)2-2
+	-log_k 10.64
+Pb+2 + HCO3- = PbHCO3+
+	-log_k 2.9
+Pb+2 + SO4-2 = PbSO4
+	-log_k 2.75
+Pb+2 + 2 SO4-2 = Pb(SO4)2-2
+	-log_k 3.47
+Pb+2 + 2 HS- = Pb(HS)2
+	-log_k 15.27
+Pb+2 + 3 HS- = Pb(HS)3-
+	-log_k 16.57
+3 Pb+2 + 4 H2O = Pb3(OH)4+2 + 4 H+
+	-log_k -23.88
+	-delta_h 26.5 kcal
+Pb+2 + NO3- = PbNO3+
+	-log_k 1.17
+Pb+2 + Br- = PbBr+
+	-log_k 1.77
+	-delta_h 2.88 kcal
+Pb+2 + 2 Br- = PbBr2
+	-log_k 1.44
+Pb+2 + F- = PbF+
+	-log_k 1.25
+Pb+2 + 2 F- = PbF2
+	-log_k 2.56
+Pb+2 + 3 F- = PbF3-
+	-log_k 3.42
+Pb+2 + 4 F- = PbF4-2
+	-log_k 3.1
+
+PHASES
+Calcite
+	CaCO3 = CO3-2 + Ca+2
+	-log_k -8.48
+	-delta_h -2.297 kcal
+# begin modification stimela.dat 
+# analytic not modified, kept as in version 3.6.2, which is in accordance to Standard Methods 2330 (2016)
+#	-analytic 17.118 -0.046528 -3496 # 0 - 250°C, Ellis, 1959, Plummer and Busenberg, 1982
+	-analytic  -171.9065  -0.077993  2839.319  71.595  # changed in version 3.7.0, March 10 2021
+# end modification stimela.dat
+	-Vm 36.9 cm3/mol # MW (100.09 g/mol) / rho (2.71 g/cm3)
+Aragonite
+	CaCO3 = CO3-2 + Ca+2
+	-log_k -8.336
+	-delta_h -2.589 kcal
+	-analytic -171.9773 -0.077993 2903.293 71.595
+	-Vm 34.04
+# begin modification stimela.dat 
+# adding Vaterite from Aragonite according Standard Methods 2330 (2010) 
+Vaterite
+	CaCO3 = CO3-2 + Ca+2
+	-log_k  -8.336  # overruled by -analytic
+	-delta_h -2.589 kcal  # overruled by -analytic
+	-analytic  -172.1295  -0.077993  3074.688  71.595
+	-Vm 39.41 cm3/mol # MW (100.09 g/mol) / rho (2.54 g/cm3)
+# end modification stimela.dat
+Dolomite
+	CaMg(CO3)2 = Ca+2 + Mg+2 + 2 CO3-2
+	-log_k -17.09
+	-delta_h -9.436 kcal
+	-analytic 31.283 -0.0898 -6438 # 25°C: Hemingway and Robie, 1994; 50–175°C: Bénézeth et al., 2018, GCA 224, 262-275
+	-Vm 64.5
+Siderite
+	FeCO3 = Fe+2 + CO3-2
+	-log_k -10.89
+	-delta_h -2.48 kcal
+	-Vm 29.2
+Rhodochrosite
+	MnCO3 = Mn+2 + CO3-2
+	-log_k -11.13
+	-delta_h -1.43 kcal
+	-Vm 31.1
+Strontianite
+	SrCO3 = Sr+2 + CO3-2
+	-log_k -9.271
+	-delta_h -0.4 kcal
+	-analytic 155.0305 0 -7239.594 -56.58638
+	-Vm 39.69
+Witherite
+	BaCO3 = Ba+2 + CO3-2
+	-log_k -8.562
+	-delta_h 0.703 kcal
+	-analytic 607.642 0.121098 -20011.25 -236.4948
+	-Vm 46
+Gypsum
+	CaSO4:2H2O = Ca+2 + SO4-2 + 2 H2O
+	-log_k -4.58
+	-delta_h -0.109 kcal
+	-analytic 68.2401 0 -3221.51 -25.0627
+	-analytical_expression 93.7 5.99E-3 -4e3 -35.019 # better fits the appendix data of Appelo, 2015, AG 55, 62
+	-Vm 73.9 # 172.18 / 2.33 (Vm H2O = 13.9 cm3/mol)
+Anhydrite
+	CaSO4 = Ca+2 + SO4-2
+	-log_k -4.36
+	-delta_h -1.71 kcal
+	-analytic 84.9 0 -3135.12 -31.79 # 50 - 160oC, 1 - 1e3 atm, anhydrite dissolution, Blount and Dickson, 1973, Am. Mineral. 58, 323
+	-Vm 46.1 # 136.14 / 2.95
+Celestite
+	SrSO4 = Sr+2 + SO4-2
+	-log_k -6.63
+	-delta_h -4.037 kcal
+	# -analytic -14805.9622 -2.4660924 756968.533 5436.3588 -40553604.0
+	-analytic -7.14 6.11e-3 75 0 0 -1.79e-5 # Howell et al., 1992, JCED 37, 464
+	-Vm 46.4
+Barite
+	BaSO4 = Ba+2 + SO4-2
+	-log_k -9.97
+	-delta_h 6.35 kcal
+	-analytical_expression -282.43 -8.972e-2 5822 113.08 # Blount 1977; Templeton, 1960
+	-Vm 52.9
+Arcanite
+	K2SO4 = SO4-2 + 2 K+
+	log_k -1.776; -delta_h 5 kcal
+	-analytical_expression 674.142 0.30423 -18037 -280.236 0 -1.44055e-4 # ref. 3
+	# Note, the Linke and Seidell data may give subsaturation in other xpt's, SI = -0.06
+	-Vm 65.5
+Mirabilite
+	Na2SO4:10H2O = SO4-2 + 2 Na+ + 10 H2O
+	-analytical_expression -301.9326 -0.16232 0 141.078 # ref. 3
+	Vm 216
+Thenardite
+	Na2SO4 = 2 Na+ + SO4-2
+	-analytical_expression 57.185 8.6024e-2 0 -30.8341 0 -7.6905e-5 # ref. 3
+	-Vm 52.9
+Epsomite
+	MgSO4:7H2O = Mg+2 + SO4-2 + 7 H2O
+	log_k -1.74; -delta_h 10.57 kJ
+	-analytical_expression -3.59 6.21e-3
+	Vm 147
+Hexahydrite
+	MgSO4:6H2O = Mg+2 + SO4-2 + 6 H2O
+	log_k -1.57; -delta_h 2.35 kJ
+	-analytical_expression -1.978 1.38e-3
+	Vm 132
+Kieserite
+	MgSO4:H2O = Mg+2 + SO4-2 + H2O
+	log_k -1.16; -delta_h 9.22 kJ
+	-analytical_expression 29.485 -5.07e-2 0 -2.662 -7.95e5
+	Vm 53.8
+Hydroxyapatite
+	Ca5(PO4)3OH + 4 H+ = H2O + 3 HPO4-2 + 5 Ca+2
+	-log_k -3.421
+	-delta_h -36.155 kcal
+	-Vm 128.9
+Fluorite
+	CaF2 = Ca+2 + 2 F-
+	-log_k -10.6
+	-delta_h 4.69 kcal
+	-analytic 66.348 0 -4298.2 -25.271
+	-Vm 15.7
+SiO2(a)
+	SiO2 + 2 H2O = H4SiO4
+	-log_k -2.71
+	-delta_h 3.34 kcal
+	-analytic -0.26 0 -731
+Chalcedony
+	SiO2 + 2 H2O = H4SiO4
+	-log_k -3.55
+	-delta_h 4.72 kcal
+	-analytic -0.09 0 -1032
+	-Vm 23.1
+Quartz
+	SiO2 + 2 H2O = H4SiO4
+	-log_k -3.98
+	-delta_h 5.99 kcal
+	-analytic 0.41 0 -1309
+	-Vm 22.67
+Gibbsite
+	Al(OH)3 + 3 H+ = Al+3 + 3 H2O
+	-log_k 8.11
+	-delta_h -22.8 kcal
+	-Vm 32.22
+Al(OH)3(a)
+	Al(OH)3 + 3 H+ = Al+3 + 3 H2O
+	-log_k 10.8
+	-delta_h -26.5 kcal
+Kaolinite
+	Al2Si2O5(OH)4 + 6 H+ = H2O + 2 H4SiO4 + 2 Al+3
+	-log_k 7.435
+	-delta_h -35.3 kcal
+	-Vm 99.35
+Albite
+	NaAlSi3O8 + 8 H2O = Na+ + Al(OH)4- + 3 H4SiO4
+	-log_k -18.002
+	-delta_h 25.896 kcal
+	-Vm 101.31
+Anorthite
+	CaAl2Si2O8 + 8 H2O = Ca+2 + 2 Al(OH)4- + 2 H4SiO4
+	-log_k -19.714
+	-delta_h 11.58 kcal
+	-Vm 105.05
+K-feldspar
+	KAlSi3O8 + 8 H2O = K+ + Al(OH)4- + 3 H4SiO4
+	-log_k -20.573
+	-delta_h 30.82 kcal
+	-Vm 108.15
+K-mica
+	KAl3Si3O10(OH)2 + 10 H+ = K+ + 3 Al+3 + 3 H4SiO4
+	-log_k 12.703
+	-delta_h -59.376 kcal
+Chlorite(14A)
+	Mg5Al2Si3O10(OH)8 + 16 H+ = 5 Mg+2 + 2 Al+3 + 3 H4SiO4 + 6 H2O
+	-log_k 68.38
+	-delta_h -151.494 kcal
+Ca-Montmorillonite
+	Ca0.165Al2.33Si3.67O10(OH)2 + 12 H2O = 0.165 Ca+2 + 2.33 Al(OH)4- + 3.67 H4SiO4 + 2 H+
+	-log_k -45.027
+	-delta_h 58.373 kcal
+	-Vm 156.16
+Talc
+	Mg3Si4O10(OH)2 + 4 H2O + 6 H+ = 3 Mg+2 + 4 H4SiO4
+	-log_k 21.399
+	-delta_h -46.352 kcal
+	-Vm 68.34
+Illite
+	K0.6Mg0.25Al2.3Si3.5O10(OH)2 + 11.2 H2O = 0.6 K+ + 0.25 Mg+2 + 2.3 Al(OH)4- + 3.5 H4SiO4 + 1.2 H+
+	-log_k -40.267
+	-delta_h 54.684 kcal
+	-Vm 141.48
+Chrysotile
+	Mg3Si2O5(OH)4 + 6 H+ = H2O + 2 H4SiO4 + 3 Mg+2
+	-log_k 32.2
+	-delta_h -46.8 kcal
+	-analytic 13.248 0 10217.1 -6.1894
+	-Vm 106.5808 # 277.11/2.60
+Sepiolite
+	Mg2Si3O7.5OH:3H2O + 4 H+ + 0.5 H2O = 2 Mg+2 + 3 H4SiO4
+	-log_k 15.76
+	-delta_h -10.7 kcal
+	-Vm 143.765
+Sepiolite(d)
+	Mg2Si3O7.5OH:3H2O + 4 H+ + 0.5 H2O = 2 Mg+2 + 3 H4SiO4
+	-log_k 18.66
+Hematite
+	Fe2O3 + 6 H+ = 2 Fe+3 + 3 H2O
+	-log_k -4.008
+	-delta_h -30.845 kcal
+	-Vm 30.39
+Goethite
+	FeOOH + 3 H+ = Fe+3 + 2 H2O
+	-log_k -1
+	-delta_h -14.48 kcal
+	-Vm 20.84
+Fe(OH)3(a)
+	Fe(OH)3 + 3 H+ = Fe+3 + 3 H2O
+	-log_k 4.891
+Pyrite
+	FeS2 + 2 H+ + 2 e- = Fe+2 + 2 HS-
+	-log_k -18.479
+	-delta_h 11.3 kcal
+	-Vm 23.48
+FeS(ppt)
+	FeS + H+ = Fe+2 + HS-
+	-log_k -3.915
+Mackinawite
+	FeS + H+ = Fe+2 + HS-
+	-log_k -4.648
+	-Vm 20.45
+Sulfur
+	S + 2 H+ + 2 e- = H2S
+	-log_k 4.882
+	-delta_h -9.5 kca
+Vivianite
+	Fe3(PO4)2:8H2O = 3 Fe+2 + 2 PO4-3 + 8 H2O
+	-log_k -36
+Pyrolusite # H2O added for surface calc's
+	MnO2:H2O + 4 H+ + 2 e- = Mn+2 + 3 H2O
+	-log_k 41.38
+	-delta_h -65.11 kcal
+Hausmannite
+	Mn3O4 + 8 H+ + 2 e- = 3 Mn+2 + 4 H2O
+	-log_k 61.03
+	-delta_h -100.64 kcal
+Manganite
+	MnOOH + 3 H+ + e- = Mn+2 + 2 H2O
+	-log_k 25.34
+Pyrochroite
+	Mn(OH)2 + 2 H+ = Mn+2 + 2 H2O
+	-log_k 15.2
+Halite
+	NaCl = Cl- + Na+
+	log_k 1.57
+	-delta_h 1.37
+	#-analytic -713.4616   -.1201241   37302.21    262.4583    -2106915.
+	-Vm 27.1
+Sylvite
+	KCl = K+ + Cl-
+	log_k 0.9
+	-delta_h 8.5
+	# -analytic	3.984	0.0   -919.55
+	Vm 37.5
+# Gases...
+CO2(g)
+	CO2 = CO2
+	-log_k -1.468
+	-delta_h -4.776 kcal
+	-analytic 10.5624 -2.3547e-2 -3972.8 0 5.8746e5 1.9194e-5
+	-T_c 304.2 # critical T, K
+	-P_c 72.86 # critical P, atm
+	-Omega 0.225 # acentric factor
+H2O(g)
+	H2O = H2O
+	-log_k 1.506; delta_h -44.03 kJ
+	-T_c 647.3; -P_c 217.6; -Omega 0.344
+	-analytic -16.5066 -2.0013E-3 2710.7 3.7646 0 2.24E-6
+O2(g)
+	O2 = O2
+	-log_k -2.8983
+	-analytic -7.5001 7.8981e-3 0 0 2.0027e5
+	-T_c 154.6; -P_c 49.8; -Omega 0.021
+H2(g)
+	H2 = H2
+	-log_k -3.105
+	-delta_h -4.184 kJ
+	-analytic -9.3114 4.6473e-3 -49.335 1.4341 1.2815e5
+	-T_c 33.2; -P_c 12.8; -Omega -0.225
+N2(g)
+	N2 = N2
+	-log_k -3.1864
+	-analytic -58.453 1.818e-3 3199 17.909 -27460
+	-T_c 126.2; -P_c 33.5; -Omega 0.039
+H2S(g)
+	H2S = H+ + HS-
+	log_k -7.93
+	-delta_h 9.1
+	-analytic -45.07 -0.02418 0 17.9205 # H2S solubilities, 0 - 300°C, 1 - 987 atm, Jiang et al., 2020, CG 555, 119816
+	-T_c 373.2; -P_c 88.2; -Omega 0.1
+CH4(g)
+	CH4 = CH4
+	-log_k -2.8
+	-analytic 10.44 -7.65e-3 -6669 0 1.014e6 # CH4 solubilities 25 - 100°C
+	-T_c 190.6; -P_c 45.4; -Omega 0.008
+# begin modification stimela.dat 
+# uncommented Amm definitions 
+Amm(g)
+	Amm = Amm
+	-log_k 1.7966
+	-analytic -18.758 3.367e-4 2.5113e3 4.8619 39.192
+	-T_c 405.6; -P_c 111.3; -Omega 0.25
+# end modification stimela.dat 
+NH3(g)
+	NH3 = NH3
+	-log_k 1.7966
+	-analytic -18.758 3.367e-4 2.5113e3 4.8619 39.192
+	-T_c 405.6; -P_c 111.3; -Omega 0.25
+# redox-uncoupled gases
+Oxg(g)
+	Oxg = Oxg
+	-analytic -7.5001 7.8981e-3 0 0 2.0027e5
+	-T_c 154.6; -P_c 49.8; -Omega 0.021
+Hdg(g)
+	Hdg = Hdg
+	-analytic -9.3114 4.6473e-3 -49.335 1.4341 1.2815e5
+	-T_c 33.2; -P_c 12.8; -Omega -0.225
+Ntg(g)
+	Ntg = Ntg
+	-analytic -58.453 1.818e-3 3199 17.909 -27460
+	T_c 126.2; -P_c 33.5; -Omega 0.039
+Mtg(g)
+	Mtg = Mtg
+	-log_k -2.8
+	-analytic 10.44 -7.65e-3 -6669 0 1.014e6 # CH4 solubilities 25 - 100°C
+	-T_c 190.6; -P_c 45.4; -Omega 0.008
+H2Sg(g)
+	H2Sg = H+ + HSg-
+	log_k -7.93
+	-delta_h 9.1
+	-analytic -45.07 -0.02418 0 17.9205 # H2S solubilities, 0 - 300°C, 1 - 987 atm, Jiang et al., 2020, CG 555, 119816
+	-T_c 373.2; -P_c 88.2; -Omega 0.1
+# begin modification stimela.dat 
+# uniform notation of elements in redox-uncoupled gases
+[N-3]H3(g)
+	[N-3]H3 = [N-3]H3
+	-log_k 1.7966
+	-analytic -18.758 3.367e-4 2.5113e3 4.8619 39.192
+	-T_c 405.6; -P_c 111.3; -Omega 0.25
+[C-4]H4(g)
+	[C-4]H4 = [C-4]H4
+	-log_k -2.8
+	-analytic 10.44 -7.65e-3 -6669 0 1.014e6 # CH4 solubilities 25 - 100°C
+	-T_c 190.6; -P_c 45.4; -Omega 0.008
+H2[S-2](g)
+	H2[S-2]  =  H+ + H[S-2]-
+	log_k -7.93
+	-delta_h 9.1
+	-analytic -45.07 -0.02418 0 17.9205 # H2S solubilities, 0 - 300°C, 1 - 987 atm, Jiang et al., 2020, CG 555, 119816
+	-T_c 373.2; -P_c 88.2; -Omega 0.1
+# end modification stimela.dat
+Melanterite
+	FeSO4:7H2O = 7 H2O + Fe+2 + SO4-2
+	-log_k -2.209
+	-delta_h 4.91 kcal
+	-analytic 1.447 -0.004153 0 0 -214949
+Alunite
+	KAl3(SO4)2(OH)6 + 6 H+ = K+ + 3 Al+3 + 2 SO4-2 + 6 H2O
+	-log_k -1.4
+	-delta_h -50.25 kcal
+Jarosite-K
+	KFe3(SO4)2(OH)6 + 6 H+ = 3 Fe+3 + 6 H2O + K+ + 2 SO4-2
+	-log_k -9.21
+	-delta_h -31.28 kcal
+Zn(OH)2(e)
+	Zn(OH)2 + 2 H+ = Zn+2 + 2 H2O
+	-log_k 11.5
+Smithsonite
+	ZnCO3 = Zn+2 + CO3-2
+	-log_k -10
+	-delta_h -4.36 kcal
+Sphalerite
+	ZnS + H+ = Zn+2 + HS-
+	-log_k -11.618
+	-delta_h 8.25 kcal
+Willemite 289
+	Zn2SiO4 + 4 H+ = 2 Zn+2 + H4SiO4
+	-log_k 15.33
+	-delta_h -33.37 kcal
+Cd(OH)2
+	Cd(OH)2 + 2 H+ = Cd+2 + 2 H2O
+	-log_k 13.65
+Otavite 315
+	CdCO3 = Cd+2 + CO3-2
+	-log_k -12.1
+	-delta_h -0.019 kcal
+CdSiO3 328
+	CdSiO3 + H2O + 2 H+ = Cd+2 + H4SiO4
+	-log_k 9.06
+	-delta_h -16.63 kcal
+CdSO4 329
+	CdSO4 = Cd+2 + SO4-2
+	-log_k -0.1
+	-delta_h -14.74 kcal
+Cerussite 365
+	PbCO3 = Pb+2 + CO3-2
+	-log_k -13.13
+	-delta_h 4.86 kcal
+Anglesite 384
+	PbSO4 = Pb+2 + SO4-2
+	-log_k -7.79
+	-delta_h 2.15 kcal
+Pb(OH)2 389
+	Pb(OH)2 + 2 H+ = Pb+2 + 2 H2O
+	-log_k 8.15
+	-delta_h -13.99 kcal
+GAS_BINARY_PARAMETERS
+H2O(g)  CO2(g)           0.19
+H2O(g)  H2S(g)           0.19
+H2O(g)  H2Sg(g)          0.19
+H2O(g)  CH4(g)           0.49
+H2O(g)  Mtg(g)           0.49
+H2O(g)  Methane(g)       0.49
+H2O(g)  N2(g)            0.49
+H2O(g)  Ntg(g)           0.49
+H2O(g)  Ethane(g)        0.49
+H2O(g)  Propane(g)       0.55
+# begin modification stimela.dat 
+# define for added redox-uncoupled gases 
+H2O(g)  H2[S-2](g)       0.19
+H2O(g)  [C-4]H4(g)       0.49
+# end modification stimela.dat
+
+EXCHANGE_MASTER_SPECIES
+	X X-
+EXCHANGE_SPECIES
+	X- = X-
+	-log_k 0
+
+	Na+ + X- = NaX
+	-log_k 0
+	-gamma 4.08 0.082
+
+	K+ + X- = KX
+	-log_k 0.7
+	-gamma 3.5 0.015
+	-delta_h -4.3 # Jardine & Sparks, 1984
+
+	Li+ + X- = LiX
+	-log_k -0.08
+	-gamma 6 0
+	-delta_h 1.4 # Merriam & Thomas, 1956
+
+# !!!!!
+#	  H+ + X- = HX
+#	  -log_k  1.0
+#	  -gamma  9.0	0
+
+# begin modification stimela.dat 
+# uncommented Amm definitions 
+	AmmH+ + X- = AmmHX
+	-log_k 0.6
+	-gamma 2.5 0
+	-delta_h -2.4 # Laudelout et al., 1968
+# definition [N-3]H4X 
+	-log_k 0.6
+	-gamma 2.5 0
+	-delta_h -2.4 # Laudelout et al., 1968
+# end modification stimela.dat
+	NH4+ + X- = NH4X
+	-log_k 0.6
+	-gamma 2.5 0
+	-delta_h -2.4 # Laudelout et al., 1968
+
+	Ca+2 + 2 X- = CaX2
+	-log_k 0.8
+	-gamma 5 0.165
+	-delta_h 7.2 # Van Bladel & Gheyl, 1980
+
+	Mg+2 + 2 X- = MgX2
+	-log_k 0.6
+	-gamma 5.5 0.2
+	-delta_h 7.4 # Laudelout et al., 1968
+
+	Sr+2 + 2 X- = SrX2
+	-log_k 0.91
+	-gamma 5.26 0.121
+	-delta_h 5.5 # Laudelout et al., 1968
+
+	Ba+2 + 2 X- = BaX2
+	-log_k 0.91
+	-gamma 4 0.153
+	-delta_h 4.5 # Laudelout et al., 1968
+
+	Mn+2 + 2 X- = MnX2
+	-log_k 0.52
+	-gamma 6 0
+
+	Fe+2 + 2 X- = FeX2
+	-log_k 0.44
+	-gamma 6 0
+
+	Cu+2 + 2 X- = CuX2
+	-log_k 0.6
+	-gamma 6 0
+
+	Zn+2 + 2 X- = ZnX2
+	-log_k 0.8
+	-gamma 5 0
+
+	Cd+2 + 2 X- = CdX2
+	-log_k 0.8
+	-gamma 0 0
+
+	Pb+2 + 2 X- = PbX2
+	-log_k 1.05
+	-gamma 0 0
+
+	Al+3 + 3 X- = AlX3
+	-log_k 0.41
+	-gamma 9 0
+
+	AlOH+2 + 2 X- = AlOHX2
+	-log_k 0.89
+	-gamma 0 0
+
+SURFACE_MASTER_SPECIES
+	Hfo_s Hfo_sOH
+	Hfo_w Hfo_wOH
+SURFACE_SPECIES
+# All surface data from
+# Dzombak and Morel, 1990
+#
+#
+# Acid-base data from table 5.7
+#
+# strong binding site--Hfo_s,
+
+	Hfo_sOH = Hfo_sOH
+	-log_k 0
+
+	Hfo_sOH + H+ = Hfo_sOH2+
+	-log_k 7.29 # = pKa1,int
+
+	Hfo_sOH = Hfo_sO- + H+
+	-log_k -8.93 # = -pKa2,int
+
+# weak binding site--Hfo_w
+
+	Hfo_wOH = Hfo_wOH
+	-log_k 0
+
+	Hfo_wOH + H+ = Hfo_wOH2+
+	-log_k 7.29 # = pKa1,int
+
+	Hfo_wOH = Hfo_wO- + H+
+	-log_k -8.93 # = -pKa2,int
+###############################################
+# CATIONS #
+###############################################
+#
+# Cations from table 10.1 or 10.5
+#
+# Calcium
+	Hfo_sOH + Ca+2 = Hfo_sOHCa+2
+	-log_k 4.97
+
+	Hfo_wOH + Ca+2 = Hfo_wOCa+ + H+
+	-log_k -5.85
+# Strontium
+	Hfo_sOH + Sr+2 = Hfo_sOHSr+2
+	-log_k 5.01
+
+	Hfo_wOH + Sr+2 = Hfo_wOSr+ + H+
+	-log_k -6.58
+
+	Hfo_wOH + Sr+2 + H2O = Hfo_wOSrOH + 2 H+
+	-log_k -17.6
+# Barium
+	Hfo_sOH + Ba+2 = Hfo_sOHBa+2
+	-log_k 5.46
+
+	Hfo_wOH + Ba+2 = Hfo_wOBa+ + H+
+	-log_k -7.2 # table 10.5
+#
+# Cations from table 10.2
+#
+# Cadmium
+	Hfo_sOH + Cd+2 = Hfo_sOCd+ + H+
+	-log_k 0.47
+
+	Hfo_wOH + Cd+2 = Hfo_wOCd+ + H+
+	-log_k -2.91
+# Zinc
+	Hfo_sOH + Zn+2 = Hfo_sOZn+ + H+
+	-log_k 0.99
+
+	Hfo_wOH + Zn+2 = Hfo_wOZn+ + H+
+	-log_k -1.99
+# Copper
+	Hfo_sOH + Cu+2 = Hfo_sOCu+ + H+
+	-log_k 2.89
+
+	Hfo_wOH + Cu+2 = Hfo_wOCu+ + H+
+	-log_k 0.6 # table 10.5
+# Lead
+	Hfo_sOH + Pb+2 = Hfo_sOPb+ + H+
+	-log_k 4.65
+
+	Hfo_wOH + Pb+2 = Hfo_wOPb+ + H+
+	-log_k 0.3 # table 10.5
+#
+# Derived constants table 10.5
+#
+# Magnesium
+	Hfo_wOH + Mg+2 = Hfo_wOMg+ + H+
+	-log_k -4.6
+# Manganese
+	Hfo_sOH + Mn+2 = Hfo_sOMn+ + H+
+	-log_k -0.4 # table 10.5
+
+	Hfo_wOH + Mn+2 = Hfo_wOMn+ + H+
+	-log_k -3.5 # table 10.5
+# Iron, strong site: Appelo, Van der Weiden, Tournassat & Charlet, EST 36, 3096
+	Hfo_sOH + Fe+2 = Hfo_sOFe+ + H+
+	-log_k -0.95
+# Iron, weak site: Liger et al., GCA 63, 2939, re-optimized for D&M
+	Hfo_wOH + Fe+2 = Hfo_wOFe+ + H+
+	-log_k -2.98
+
+	Hfo_wOH + Fe+2 + H2O = Hfo_wOFeOH + 2 H+
+	-log_k -11.55
+###############################################
+# ANIONS #
+###############################################
+#
+# Anions from table 10.6
+#
+# Phosphate
+	Hfo_wOH + PO4-3 + 3 H+ = Hfo_wH2PO4 + H2O
+	-log_k 31.29
+
+	Hfo_wOH + PO4-3 + 2 H+ = Hfo_wHPO4- + H2O
+	-log_k 25.39
+
+	Hfo_wOH + PO4-3 + H+ = Hfo_wPO4-2 + H2O
+	-log_k 17.72
+#
+# Anions from table 10.7
+#
+# Borate
+	Hfo_wOH + H3BO3 = Hfo_wH2BO3 + H2O
+	-log_k 0.62
+#
+# Anions from table 10.8
+#
+# Sulfate
+	Hfo_wOH + SO4-2 + H+ = Hfo_wSO4- + H2O
+	-log_k 7.78
+
+	Hfo_wOH + SO4-2 = Hfo_wOHSO4-2
+	-log_k 0.79
+#
+# Derived constants table 10.10
+#
+	Hfo_wOH + F- + H+ = Hfo_wF + H2O
+	-log_k 8.7
+
+	Hfo_wOH + F- = Hfo_wOHF-
+	-log_k 1.6
+#
+# Carbonate: Van Geen et al., 1994 reoptimized for D&M model
+#
+	Hfo_wOH + CO3-2 + H+ = Hfo_wCO3- + H2O
+	-log_k 12.56
+
+	Hfo_wOH + CO3-2 + 2 H+ = Hfo_wHCO3 + H2O
+	-log_k 20.62
+#
+# Silicate: Swedlund, P.J. and Webster, J.G., 1999. Water Research 33, 3413-3422.
+#
+	Hfo_wOH + H4SiO4 = Hfo_wH3SiO4 + H2O	; log_K 4.28
+	Hfo_wOH + H4SiO4 = Hfo_wH2SiO4- + H+ + H2O; log_K -3.22
+	Hfo_wOH + H4SiO4 = Hfo_wHSiO4-2 + 2 H+ + H2O; log_K -11.69
+
+MEAN_GAMMAS
+CaCl2    Ca+2  1  Cl-    2
+CaSO4    Ca+2  1  SO4-2  1
+CaCO3    Ca+2  1  CO3-2  1
+Ca(OH)2  Ca+2  1  OH-    2
+MgCl2    Mg+2  1  Cl-    2
+MgSO4    Mg+2  1  SO4-2  1
+MgCO3    Mg+2  1  CO3-2  1
+Mg(OH)2  Mg+2  1  OH-    2
+NaCl     Na+   1  Cl-    1
+Na2SO4   Na+   2  SO4-2  1
+NaHCO3   Na+   1  HCO3-  1
+Na2CO3   Na+   2  CO3-2  1
+NaOH     Na+   1  OH-    1
+KCl      K+    1  Cl-    1
+K2SO4    K+    2  SO4-2  1
+HCO3     K+    1  HCO3-  1
+K2CO3    K+    2  CO3-2  1
+KOH      K+    1  OH-    1
+HCl      H+    1  Cl-    1
+H2SO4    H+    2  SO4-2  1
+HBr      H+    1  Br-    1
+
+RATES
+
+###########
+#Quartz
+###########
+#
+#######
+# Example of quartz kinetic rates block:
+#	  KINETICS
+#	  Quartz
+#		  -m0  158.8	 # 90 % Qu
+#		  -parms 0.146  1.5
+#		  -step 3.1536e8 in 10
+#		  -tol 1e-12
+
+Quartz
+  -start
+1 REM Specific rate k from Rimstidt and Barnes, 1980, GCA 44,1683
+2 REM k = 10^-13.7 mol/m2/s (25 C), Ea = 90 kJ/mol
+3 REM sp. rate * parm(2) due to salts (Dove and Rimstidt, MSA Rev. 29, 259)
+4 REM PARM(1) = Specific area of Quartz, m^2/mol Quartz
+5 REM PARM(2) = salt correction: (1 + 1.5 * c_Na (mM)), < 35
+
+10 dif_temp = 1/TK - 1/298
+20 pk_w = 13.7 + 4700.4 * dif_temp
+40 moles = PARM(1) * M0 * PARM(2) * (M/M0)^0.67 * 10^-pk_w * (1 - SR("Quartz"))
+#			  Integrate...
+50 SAVE moles * TIME
+  -end
+
+###########
+#K-feldspar
+###########
+#
+# Sverdrup and Warfvinge, 1995, Estimating field weathering rates
+# using laboratory kinetics: Reviews in mineralogy and geochemistry,
+# vol. 31, p. 485-541.
+#
+# As described in:
+# Appelo and Postma, 2005, Geochemistry, groundwater
+# and pollution, 2nd Edition: A.A. Balkema Publishers,
+# p. 162-163 and 395-399.
+#
+# Assume soil is 10% K-feldspar by mass in 1 mm spheres (radius 0.05 mm)
+# Assume density of rock and Kspar is 2600 kg/m^3 = 2.6 kg/L
+# GFW Kspar 0.278 kg/mol
+#
+# Moles of Kspar per liter pore space calculation:
+#   Mass of rock per liter pore space = 0.7*2.6/0.3	  = 6.07	kg rock/L pore space
+#   Mass of Kspar per liter pore space 6.07x0.1	   = 0.607    kg Kspar/L pore space
+#   Moles of Kspar per liter pore space 0.607/0.278	  = 2.18	mol Kspar/L pore space
+#
+# Specific area calculation:
+#   Volume of sphere 4/3 x pi x r^3			  = 5.24e-13 m^3 Kspar/sphere
+#   Mass of sphere 2600 x 5.24e-13			= 1.36e-9  kg Kspar/sphere
+#   Moles of Kspar in sphere 1.36e-9/0.278		= 4.90e-9  mol Kspar/sphere
+#   Surface area of one sphere 4 x pi x r^2		  = 3.14e-8  m^2/sphere
+#   Specific area of K-feldspar in sphere 3.14e-8/4.90e-9 = 6.41 m^2/mol Kspar
+#
+#
+# Example of KINETICS data block for K-feldspar rate:
+#	  KINETICS 1
+#	  K-feldspar
+#		  -m0 2.18	    # 10% Kspar, 0.1 mm cubes
+#		  -m  2.18	    # Moles per L pore space
+#		  -parms 6.41  0.1    # m^2/mol Kspar, fraction adjusts lab rate to field rate
+#		  -time 1.5 year in 40
+
+K-feldspar
+ -start
+1 REM Sverdrup and Warfvinge, 1995, mol m^-2 s^-1
+2 REM PARM(1) = Specific area of Kspar m^2/mol Kspar
+3 REM PARM(2) = Adjusts lab rate to field rate
+4 REM temp corr: from A&P, p. 162: E (kJ/mol) / R / 2.303 = H in H*(1/T-1/281)
+5 REM K-Feldspar parameters
+10 DATA 11.7, 0.5, 4e-6, 0.4, 500e-6, 0.15, 14.5, 0.14, 0.15, 13.1, 0.3
+20 RESTORE 10
+30 READ pK_H, n_H, lim_Al, x_Al, lim_BC, x_BC, pK_H2O, z_Al, z_BC, pK_OH, o_OH
+40 DATA 3500, 2000, 2500, 2000
+50 RESTORE 40
+60 READ e_H, e_H2O, e_OH, e_CO2
+70 pk_CO2 = 13
+80 n_CO2 = 0.6
+100 REM Generic rate follows
+110 dif_temp = 1/TK - 1/281
+120 BC = ACT("Na+") + ACT("K+") + ACT("Mg+2") + ACT("Ca+2")
+130 REM rate by H+
+140 pk_H = pk_H + e_H * dif_temp
+150 rate_H = 10^-pk_H * ACT("H+")^n_H / ((1 + ACT("Al+3") / lim_Al)^x_Al * (1 + BC / lim_BC)^x_BC)
+160 REM rate by hydrolysis
+170 pk_H2O = pk_H2O + e_H2O * dif_temp
+180 rate_H2O = 10^-pk_H2O / ((1 + ACT("Al+3") / lim_Al)^z_Al * (1 + BC / lim_BC)^z_BC)
+190 REM rate by OH-
+200 pk_OH = pk_OH + e_OH * dif_temp
+210 rate_OH = 10^-pk_OH * ACT("OH-")^o_OH
+220 REM rate by CO2
+230 pk_CO2 = pk_CO2 + e_CO2 * dif_temp
+240 rate_CO2 = 10^-pk_CO2 * (SR("CO2(g)"))^n_CO2
+250 rate = rate_H + rate_H2O + rate_OH + rate_CO2
+260 area = PARM(1) * M0 *(M/M0)^0.67
+270 rate = PARM(2) * area * rate * (1-SR("K-feldspar"))
+280 moles = rate * TIME
+290 SAVE moles
+ -end
+
+
+###########
+#Albite
+###########
+#
+# Sverdrup and Warfvinge, 1995, Estimating field weathering rates
+# using laboratory kinetics: Reviews in mineralogy and geochemistry,
+# vol. 31, p. 485-541.
+#
+# As described in:
+# Appelo and Postma, 2005, Geochemistry, groundwater
+# and pollution, 2nd Edition: A.A. Balkema Publishers,
+# p. 162-163 and 395-399.
+#
+# Example of KINETICS data block for Albite rate:
+#	  KINETICS 1
+#	  Albite
+#		  -m0 0.46	    # 2% Albite, 0.1 mm cubes
+#		  -m  0.46	    # Moles per L pore space
+#		  -parms 6.04  0.1    # m^2/mol Albite, fraction adjusts lab rate to field rate
+#		  -time 1.5 year in 40
+#
+# Assume soil is 2% Albite by mass in 1 mm spheres (radius 0.05 mm)
+# Assume density of rock and Albite is 2600 kg/m^3 = 2.6 kg/L
+# GFW Albite 0.262 kg/mol
+#
+# Moles of Albite per liter pore space calculation:
+#   Mass of rock per liter pore space = 0.7*2.6/0.3	  = 6.07	kg rock/L pore space
+#   Mass of Albite per liter pore space 6.07x0.02	 = 0.121    kg Albite/L pore space
+#   Moles of Albite per liter pore space 0.607/0.262	 = 0.46	mol Albite/L pore space
+#
+# Specific area calculation:
+#   Volume of sphere 4/3 x pi x r^3			  = 5.24e-13 m^3 Albite/sphere
+#   Mass of sphere 2600 x 5.24e-13			= 1.36e-9  kg Albite/sphere
+#   Moles of Albite in sphere 1.36e-9/0.262		  = 5.20e-9  mol Albite/sphere
+#   Surface area of one sphere 4 x pi x r^2		  = 3.14e-8  m^2/sphere
+#   Specific area of Albite in sphere 3.14e-8/5.20e-9	= 6.04 m^2/mol Albite
+
+Albite
+ -start
+1 REM Sverdrup and Warfvinge, 1995, mol m^-2 s^-1
+2 REM PARM(1) = Specific area of Albite m^2/mol Albite
+3 REM PARM(2) = Adjusts lab rate to field rate
+4 REM temp corr: from A&P, p. 162 E (kJ/mol) / R / 2.303 = H in H*(1/T-1/281)
+5 REM Albite parameters
+10 DATA 11.5, 0.5, 4e-6, 0.4, 500e-6, 0.2, 13.7, 0.14, 0.15, 11.8, 0.3
+20 RESTORE 10
+30 READ pK_H, n_H, lim_Al, x_Al, lim_BC, x_BC, pK_H2O, z_Al, z_BC, pK_OH, o_OH
+40 DATA 3500, 2000, 2500, 2000
+50 RESTORE 40
+60 READ e_H, e_H2O, e_OH, e_CO2
+70 pk_CO2 = 13
+80 n_CO2 = 0.6
+100 REM Generic rate follows
+110 dif_temp = 1/TK - 1/281
+120 BC = ACT("Na+") + ACT("K+") + ACT("Mg+2") + ACT("Ca+2")
+130 REM rate by H+
+140 pk_H = pk_H + e_H * dif_temp
+150 rate_H = 10^-pk_H * ACT("H+")^n_H / ((1 + ACT("Al+3") / lim_Al)^x_Al * (1 + BC / lim_BC)^x_BC)
+160 REM rate by hydrolysis
+170 pk_H2O = pk_H2O + e_H2O * dif_temp
+180 rate_H2O = 10^-pk_H2O / ((1 + ACT("Al+3") / lim_Al)^z_Al * (1 + BC / lim_BC)^z_BC)
+190 REM rate by OH-
+200 pk_OH = pk_OH + e_OH * dif_temp
+210 rate_OH = 10^-pk_OH * ACT("OH-")^o_OH
+220 REM rate by CO2
+230 pk_CO2 = pk_CO2 + e_CO2 * dif_temp
+240 rate_CO2 = 10^-pk_CO2 * (SR("CO2(g)"))^n_CO2
+250 rate = rate_H + rate_H2O + rate_OH + rate_CO2
+260 area = PARM(1) * M0 *(M/M0)^0.67
+270 rate = PARM(2) * area * rate * (1-SR("Albite"))
+280 moles = rate * TIME
+290 SAVE moles
+ -end
+
+########
+#Calcite
+########
+# Example of KINETICS data block for calcite rate,
+#   in mmol/cm2/s, Plummer et al., 1978, AJS 278, 179; Appelo et al., AG 13, 257
+# KINETICS 1
+# Calcite
+# -tol   1e-8
+# -m0    3.e-3
+# -m	3.e-3
+# -parms 1.67e5   0.6  # cm^2/mol calcite, exp factor
+# -time  1 day
+
+Calcite
+   -start
+1 REM PARM(1) = specific surface area of calcite, cm^2/mol calcite
+2 REM PARM(2) = exponent for M/M0
+
+10 si_cc = SI("Calcite")
+20 IF (M <= 0 and si_cc < 0) THEN GOTO 200
+30 k1 = 10^(0.198 - 444 / TK )
+40 k2 = 10^(2.84 - 2177 /TK )
+50 IF TC <= 25 THEN k3 = 10^(-5.86 - 317 / TK)
+60 IF TC > 25 THEN k3 = 10^(-1.1 - 1737 / TK )
+80 IF M0 > 0 THEN area = PARM(1)*M0*(M/M0)^PARM(2) ELSE area = PARM(1)*M
+110 rate = area * (k1 * ACT("H+") + k2 * ACT("CO2") + k3 * ACT("H2O"))
+120 rate = rate * (1 - 10^(2/3*si_cc))
+130 moles = rate * 0.001 * TIME # convert from mmol to mol
+200 SAVE moles
+   -end
+
+#######
+#Pyrite
+#######
+#
+# Williamson, M.A. and Rimstidt, J.D., 1994,
+# Geochimica et Cosmochimica Acta, v. 58, p. 5443-5454,
+# rate equation is mol m^-2 s^-1.
+#
+# Example of KINETICS data block for pyrite rate:
+#	  KINETICS 1
+#	  Pyrite
+#		  -tol    1e-8
+#		  -m0	5.e-4
+#		  -m	 5.e-4
+#		  -parms  0.3	0.67	.5	 -0.11
+#		  -time 1 day in 10
+Pyrite
+  -start
+1 REM Williamson and Rimstidt, 1994
+2 REM PARM(1) = log10(specific area), log10(m^2 per mole pyrite)
+3 REM PARM(2) = exp for (M/M0)
+4 REM PARM(3) = exp for O2
+5 REM PARM(4) = exp for H+
+
+10 REM Dissolution in presence of DO
+20 if (M <= 0) THEN GOTO 200
+30 if (SI("Pyrite") >= 0) THEN GOTO 200
+40 log_rate = -8.19 + PARM(3)*LM("O2") + PARM(4)*LM("H+")
+50 log_area = PARM(1) + LOG10(M0) + PARM(2)*LOG10(M/M0)
+60 moles = 10^(log_area + log_rate) * TIME
+200 SAVE moles
+  -end
+
+##########
+#Organic_C
+##########
+#
+# Example of KINETICS data block for SOC (sediment organic carbon):
+#	  KINETICS 1
+#	  Organic_C
+#		  -formula C
+#		  -tol    1e-8
+#		  -m	 5e-3   # SOC in mol
+#		  -time 30 year in 15
+Organic_C
+ -start
+1 REM Additive Monod kinetics for SOC (sediment organic carbon)
+2 REM Electron acceptors: O2, NO3, and SO4
+
+10 if (M <= 0) THEN GOTO 200
+20 mO2 = MOL("O2")
+30 mNO3 = TOT("N(5)")
+40 mSO4 = TOT("S(6)")
+50 k_O2 = 1.57e-9 # 1/sec
+60 k_NO3 = 1.67e-11 # 1/sec
+70 k_SO4 = 1.e-13 # 1/sec
+80 rate = k_O2 * mO2/(2.94e-4 + mO2)
+90 rate = rate + k_NO3 * mNO3/(1.55e-4 + mNO3)
+100 rate = rate + k_SO4 * mSO4/(1.e-4 + mSO4)
+110 moles = rate * M * (M/M0) * TIME
+200 SAVE moles
+ -end
+
+###########
+#Pyrolusite
+###########
+#
+# Postma, D. and Appelo, C.A.J., 2000, GCA, vol. 64, pp. 1237-1247.
+# Rate equation given as mol L^-1 s^-1
+#
+# Example of KINETICS data block for Pyrolusite
+#	  KINETICS 1-12
+#	  Pyrolusite
+#		  -tol    1.e-7
+#		  -m0	0.1
+#		  -m	 0.1
+#		  -time 0.5 day in 10
+Pyrolusite
+  -start
+10 if (M <= 0) THEN GOTO 200
+20 sr_pl = SR("Pyrolusite")
+30 if (sr_pl > 1) THEN GOTO 100
+40 REM sr_pl <= 1, undersaturated
+50 Fe_t = TOT("Fe(2)")
+60 if Fe_t < 1e-8 then goto 200
+70 moles = 6.98e-5 * Fe_t * (M/M0)^0.67 * TIME * (1 - sr_pl)
+80 GOTO 200
+100 REM sr_pl > 1, supersaturated
+110 moles = 2e-3 * 6.98e-5 * (1 - sr_pl) * TIME
+200 SAVE moles * SOLN_VOL
+  -end
+
+END
+# =============================================================================================
+#(a) means amorphous. (d) means disordered, or less crystalline.
+#(14A) refers to 14 angstrom spacing of clay planes. FeS(ppt),
+#precipitated, indicates an initial precipitate that is less crystalline.
+#Zn(OH)2(e) indicates a specific crystal form, epsilon.
+# =============================================================================================
+# For the reaction aA + bB = cC + dD,
+#   with delta_v = c*Vm(C) + d*Vm(D) - a*Vm(A) - b*Vm(B),
+# PHREEQC adds the pressure term to log_k: -= delta_v * (P - 1) / (2.3RT).
+#   Vm(A) is volume of A, cm3/mol, P is pressure, atm, R is the gas constant, T is Kelvin.
+# Gas-pressures and fugacity coefficients are calculated with Peng-Robinson's EOS.
+#   These binary interaction coefficients from Soreide and Whitson, 1992, FPE 77, 217 are
+#    hard-coded in calc_PR():
+#    kij    CH4    CO2    H2S    N2
+#    H2O    0.49   0.19   0.19   0.49
+#    but are overwritten by the data block GAS_BINARY_PARAMETERS of this file.
+# =============================================================================================
+# The molar volumes of solids are entered with
+# -Vm vm cm3/mol
+#    vm is the molar volume, cm3/mol (default), but dm3/mol and m3/mol are permitted.
+# Data for minerals' vm (= MW (g/mol) / rho (g/cm3)) are defined using rho from
+#   Deer, Howie and Zussman, The rock-forming minerals, Longman.
+#			   --------------------
+# Temperature- and pressure-dependent volumina of aqueous species are calculated with a Redlich-
+#   type equation (cf. Redlich and Meyer, Chem. Rev. 64, 221), from parameters entered with
+#	-Vm a1 a2 a3 a4 W a0 i1 i2 i3 i4
+# The volume (cm3/mol) is
+#    Vm(T, pb, I) = 41.84 * (a1 * 0.1 + a2 * 100 / (2600 + pb)  + a3 / (T - 228) +
+#    a4 * 1e4 / (2600 + pb) / (T - 228) - W * QBrn)
+#   + z^2 / 2 * Av * f(I^0.5)
+#   + (i1 + i2 / (T - 228) + i3 * (T - 228)) * I^i4
+#   Volumina at I = 0 are obtained using supcrt92 formulas (Johnson et al., 1992, CG 18, 899).
+#   41.84 transforms cal/bar/mol into cm3/mol.
+#   pb is pressure in bar.
+#   W * QBrn is the energy of solvation, calculated from W and the pressure dependence of the Born equation,
+#	W is fitted on measured solution densities.
+#   z is charge of the solute species.
+#   Av is the Debye-Hückel limiting slope (DH_AV in PHREEQC basic).
+#   a0 is the ion-size parameter in the extended Debye-Hückel equation:
+#	f(I^0.5) = I^0.5 / (1 + a0 * DH_B * I^0.5),
+#	a0 = -gamma	  x for cations, = 0 for anions.
+# For details, consult ref. 1.
+# =============================================================================================
+# The viscosity is calculated with a (modified) Jones-Dole equation:
+#    viscos / viscos_0 = 1 + A * Sum(0.5 z_i m_i) + fan * Sum(B_i m_i + D_i m_i n_i)
+# Parameters are for calculating the B and D terms:
+#    -viscosity 9.35e-2 -8.31e-2 2.487e-2 4.49e-4 2.01e-2 1.570    0
+#    #	   b0	  b1	  b2	 d1	  d2	 d3	tan
+#    z_i is absolute charge number, m_i is molality of i
+#    B_i = b0 + b1 exp(-b2 * tc)
+#    fan = (2 - tan V_i / V_Cl-), corrects for the volume of anions
+#    D_i = d1 * exp(-d2 tc)
+#    n_i = (I^d3 * (1 + fI) + ((z_i^2 + z_i) / 2 · m_i)^d3) / (2 + fI), fI is an ionic strength term.
+# For details, consult ref. 4.
+#
+# ref. 1: Appelo, Parkhurst and Post, 2014. Geochim. Cosmochim. Acta 125, 49–67.
+# ref. 2: Procedures from ref. 1 using data compiled by Laliberté, 2009, J. Chem. Eng. Data 54, 1725.
+# ref. 3: Appelo, 2017, Cem. Concr. Res. 101, 102-113.
+# ref. 4: Appelo and Parkhurst in prep., for details see subroutine viscosity in transport.cpp
+#
+# =============================================================================================
+# It remains the responsibility of the user to check the calculated results, for example with
+#   measured solubilities as a function of (P, T).

From 7c05598ee390fee52f2860d8766542a615f08d9d Mon Sep 17 00:00:00 2001
From: Darth Vader <darth@empire.com>
Date: Tue, 18 Feb 2025 20:25:42 +0000
Subject: [PATCH 285/384] Squashed 'phreeqcpp/' changes from c81916a..a4886d6

a4886d6 Added simela.dat-from Peter de Moel. Fixed bug in write_raw/read_raw GasComp, order of options

git-subtree-dir: phreeqcpp
git-subtree-split: a4886d603340240f6632bf46ddf256881eac58f9
---
 GasComp.cxx | 16 ++++++++--------
 1 file changed, 8 insertions(+), 8 deletions(-)

diff --git a/GasComp.cxx b/GasComp.cxx
index 427d169b..b55824cb 100644
--- a/GasComp.cxx
+++ b/GasComp.cxx
@@ -99,7 +99,7 @@ cxxGasComp::read_raw(CParser & parser, bool check)
 			// Allow return to Exchange for more processing
 			break;
 
-		case 0:				// phase_name
+		case 7:				// phase_name
 			output_msg("-phase_name is obsolete. Define with -component\n");
 			break;
 
@@ -138,7 +138,7 @@ cxxGasComp::read_raw(CParser & parser, bool check)
 			}
 			break;
 
-		case 5:				// p
+		case 0:				// p
 			if (!(parser.get_iss() >> this->p))
 			{
 				this->p = 0;
@@ -148,7 +148,7 @@ cxxGasComp::read_raw(CParser & parser, bool check)
 			}
 			break;
 
-		case 6:				// phi
+		case 5:				// phi
 			if (!(parser.get_iss() >> this->phi))
 			{
 				this->phi = 0;
@@ -158,7 +158,7 @@ cxxGasComp::read_raw(CParser & parser, bool check)
 			}
 			break;
 
-		case 7:				// f
+		case 6:				// f
 			if (!(parser.get_iss() >> this->f))
 			{
 				this->f = 0;
@@ -253,13 +253,13 @@ cxxGasComp::Deserialize(Dictionary & dictionary, std::vector < int >&ints,
 }
 
 const std::vector< std::string >::value_type temp_vopts[] = {
-	std::vector< std::string >::value_type("phase_name"),	 // 0 
+	std::vector< std::string >::value_type("p"),             // 0 
 	std::vector< std::string >::value_type("name"),	         // 1
 	std::vector< std::string >::value_type("p_read"),	     // 2 
 	std::vector< std::string >::value_type("moles"),	     // 3 
 	std::vector< std::string >::value_type("initial_moles"), // 4 
-	std::vector< std::string >::value_type("p"),             // 5 
-	std::vector< std::string >::value_type("phi"),           // 6 
-	std::vector< std::string >::value_type("f")              // 7 
+	std::vector< std::string >::value_type("phi"),           // 5 
+	std::vector< std::string >::value_type("f"),             // 6 
+	std::vector< std::string >::value_type("phase_name")	 // 7 
 };									   
 const std::vector< std::string > cxxGasComp::vopts(temp_vopts, temp_vopts + sizeof temp_vopts / sizeof temp_vopts[0]);	

From 3a0f756ff7940772b9fdf5879b7fd0c8e744cbc5 Mon Sep 17 00:00:00 2001
From: Darth Vader <darth@empire.com>
Date: Tue, 18 Feb 2025 20:26:31 +0000
Subject: [PATCH 286/384] Squashed 'phreeqc3-doc/' changes from
 797e95aa..e7f79ef2

e7f79ef2 removed tabs before eol in stimela.dat. Updated RELEASE.TXT.

git-subtree-dir: phreeqc3-doc
git-subtree-split: e7f79ef2413934217d74ebb84f9c3fc4369e648d
---
 RELEASE.TXT | 32 ++++++++++++++++++++++++++++++++
 1 file changed, 32 insertions(+)

diff --git a/RELEASE.TXT b/RELEASE.TXT
index 6d34bc1b..2b3cd3e1 100644
--- a/RELEASE.TXT
+++ b/RELEASE.TXT
@@ -1,5 +1,37 @@
 Version @PHREEQC_VER@: @PHREEQC_DATE@
+	-----------------
+	February 12, 2025
+	-----------------
+	PHREEQC: Added database stimela.dat, a database for use in
+	drinking-water and waste-water treatment from Peter de Moel and Omnisys.
+	Here is an excerpt of the initial lines of the database.
+	
+#  stimela.dat (version 3.8.6)						(stimela version of phreeqc.dat)						
+#  under development by Peter de Moel (Omnisys) for Stimela platform at Delft University of Technology												
+#  based on: phreeqc.dat (file date 2025-01-07, in IPhreeqcCOM-3.8.6-17100-x64.msi)												
+#  Stimela is focussed on modelling for water and waste water treatment												
+#  Further info on using PHREEQC for water treatment, and PHREEQC in Excel can be found on https://ac4e.omnisys.nl/
+												
+#  list of modifications: 												
+#  - added Amm (with master species AmmH+) as used in amm.dat for redox-uncoupled NH3 (for using Tony Appelo's input files)												
+#  - added [N-3] (with master species [N-3]H4+) as alternative for redox-uncoupled Amm (for readable chemical formula)												
+#  - added [Fe+2], [Mn+2] and [N+3] (with master species [Fe+2]+2 , [Mn+2]+2 and [N+3]O2-) for redox-uncoupled Fe+2, Mn+2 and NO2-												
+#  - added [C-4] and [S-2] (with master species [C-4]H4 and H2[S-2]) as alternatives for redox-uncoupled Mtg and Sg)												
+#  - added solid Vaterite (CaCO3) (included in Standard Methods 2330 (2010))												
+#  - unchanged analytic for solid Calcite (phreeqc 3.7.0. introduced modified version, deviated from Standard Methods 2330 - 2016)												
+#  - modified values for element_gfw according to Abridged Standard Atomic Weights from TSAW 2013 (CIAAW/IUPAC) (https://www.ciaaw.org/abridged-atomic-weights.htm)												
+#  end of list of modifications 												
 
+	
+	-----------------
+	February 12, 2025
+	-----------------
+	PHREEQC: Fixed bug in GasComp.cxx. The order of the options
+	was incorrect, which caused -p (pressure) to be misinterpreted
+	when reading GAS_PHASE_RAW.
+	
+	
+Version 3.8.6: January  7, 2025
 	-----------------
 	January 7, 2025
 	-----------------

From ff1bded8415c84af23ef99cbd47c0a9ef7a69a76 Mon Sep 17 00:00:00 2001
From: Darth Vader <darth@empire.com>
Date: Tue, 18 Feb 2025 20:26:35 +0000
Subject: [PATCH 287/384] Squashed 'src/' changes from 47bcb44d..0eb2b934

0eb2b934 Merge commit '7c05598ee390fee52f2860d8766542a615f08d9d'
7c05598e Squashed 'phreeqcpp/' changes from c81916a..a4886d6

git-subtree-dir: src
git-subtree-split: 0eb2b934364f19a7a20439de35f9a9b1d4753c1c
---
 phreeqcpp/GasComp.cxx | 16 ++++++++--------
 1 file changed, 8 insertions(+), 8 deletions(-)

diff --git a/phreeqcpp/GasComp.cxx b/phreeqcpp/GasComp.cxx
index 427d169b..b55824cb 100644
--- a/phreeqcpp/GasComp.cxx
+++ b/phreeqcpp/GasComp.cxx
@@ -99,7 +99,7 @@ cxxGasComp::read_raw(CParser & parser, bool check)
 			// Allow return to Exchange for more processing
 			break;
 
-		case 0:				// phase_name
+		case 7:				// phase_name
 			output_msg("-phase_name is obsolete. Define with -component\n");
 			break;
 
@@ -138,7 +138,7 @@ cxxGasComp::read_raw(CParser & parser, bool check)
 			}
 			break;
 
-		case 5:				// p
+		case 0:				// p
 			if (!(parser.get_iss() >> this->p))
 			{
 				this->p = 0;
@@ -148,7 +148,7 @@ cxxGasComp::read_raw(CParser & parser, bool check)
 			}
 			break;
 
-		case 6:				// phi
+		case 5:				// phi
 			if (!(parser.get_iss() >> this->phi))
 			{
 				this->phi = 0;
@@ -158,7 +158,7 @@ cxxGasComp::read_raw(CParser & parser, bool check)
 			}
 			break;
 
-		case 7:				// f
+		case 6:				// f
 			if (!(parser.get_iss() >> this->f))
 			{
 				this->f = 0;
@@ -253,13 +253,13 @@ cxxGasComp::Deserialize(Dictionary & dictionary, std::vector < int >&ints,
 }
 
 const std::vector< std::string >::value_type temp_vopts[] = {
-	std::vector< std::string >::value_type("phase_name"),	 // 0 
+	std::vector< std::string >::value_type("p"),             // 0 
 	std::vector< std::string >::value_type("name"),	         // 1
 	std::vector< std::string >::value_type("p_read"),	     // 2 
 	std::vector< std::string >::value_type("moles"),	     // 3 
 	std::vector< std::string >::value_type("initial_moles"), // 4 
-	std::vector< std::string >::value_type("p"),             // 5 
-	std::vector< std::string >::value_type("phi"),           // 6 
-	std::vector< std::string >::value_type("f")              // 7 
+	std::vector< std::string >::value_type("phi"),           // 5 
+	std::vector< std::string >::value_type("f"),             // 6 
+	std::vector< std::string >::value_type("phase_name")	 // 7 
 };									   
 const std::vector< std::string > cxxGasComp::vopts(temp_vopts, temp_vopts + sizeof temp_vopts / sizeof temp_vopts[0]);	

From 4a6ec6151e2f155dd16dc438023b743fbc77e6ae Mon Sep 17 00:00:00 2001
From: Darth Vader <darth@empire.com>
Date: Tue, 18 Feb 2025 20:26:38 +0000
Subject: [PATCH 288/384] Squashed 'database/' changes from 4e898381..ec0212de

ec0212de removed tabs before eol in stimela.dat. Updated RELEASE.TXT.
3cf80a8a Added simela.dat-from Peter de Moel. Fixed bug in write_raw/read_raw GasComp, order of options

git-subtree-dir: database
git-subtree-split: ec0212ded233929c14fc4bc5d6f0d61604ef3c8e
---
 CMakeLists.txt |    1 +
 Makefile.am    |    1 +
 stimela.dat    | 2129 ++++++++++++++++++++++++++++++++++++++++++++++++
 3 files changed, 2131 insertions(+)
 create mode 100644 stimela.dat

diff --git a/CMakeLists.txt b/CMakeLists.txt
index 75d594f5..113817fb 100644
--- a/CMakeLists.txt
+++ b/CMakeLists.txt
@@ -16,6 +16,7 @@ set(phreeqc_DATABASE
   phreeqc.dat
   pitzer.dat
   sit.dat
+  stimela.dat
   Tipping_Hurley.dat
   wateq4f.dat
 )
diff --git a/Makefile.am b/Makefile.am
index abe19d83..df221e25 100644
--- a/Makefile.am
+++ b/Makefile.am
@@ -24,5 +24,6 @@ DATABASE=\
 	phreeqc.dat\
 	pitzer.dat\
 	sit.dat\
+	stimela.dat\
 	Tipping_Hurley.dat\
 	wateq4f.dat
diff --git a/stimela.dat b/stimela.dat
new file mode 100644
index 00000000..09f9c650
--- /dev/null
+++ b/stimela.dat
@@ -0,0 +1,2129 @@
+#  stimela.dat (version 3.8.6)						(stimela version of phreeqc.dat)
+#  under development by Peter de Moel (Omnisys) for Stimela platform at Delft University of Technology
+#  based on: phreeqc.dat (file date 2025-01-07, in IPhreeqcCOM-3.8.6-17100-x64.msi)
+#  Stimela is focussed on modelling for water and waste water treatment
+#  Further info on using PHREEQC for water treatment, and PHREEQC in Excel can be found on https://ac4e.omnisys.nl/
+
+#  list of modifications: 
+#  - added Amm (with master species AmmH+) as used in amm.dat for redox-uncoupled NH3 (for using Tony Appelo's input files)
+#  - added [N-3] (with master species [N-3]H4+) as alternative for redox-uncoupled Amm (for readable chemical formula)
+#  - added [Fe+2], [Mn+2] and [N+3] (with master species [Fe+2]+2 , [Mn+2]+2 and [N+3]O2-) for redox-uncoupled Fe+2, Mn+2 and NO2-
+#  - added [C-4] and [S-2] (with master species [C-4]H4 and H2[S-2]) as alternatives for redox-uncoupled Mtg and Sg)
+#  - added solid Vaterite (CaCO3) (included in Standard Methods 2330 (2010))
+#  - unchanged analytic for solid Calcite (phreeqc 3.7.0. introduced modified version, deviated from Standard Methods 2330 - 2016)
+#  - modified values for element_gfw according to Abridged Standard Atomic Weights from TSAW 2013 (CIAAW/IUPAC) (https://www.ciaaw.org/abridged-atomic-weights.htm)
+#  end of list of modifications 
+
+# File 1 = C:\GitPrograms\phreeqc3-1\database\phreeqc.dat, 22/05/2024  19:38, 1948 lines, 55817 bytes, md5=78b3659799b73ddca128328b6ee7533b
+# Created 22 May 2024 19:55:37
+# C:\3rdParty\lsp\lsp.exe -f2 -k=asis -ts phreeqc.dat
+
+# phreeqc.dat for calculating temperature and pressure dependence of reactions, and the specific conductance and viscosity of the solution. Based on:
+#   diffusion coefficients and molal volumina of aqueous species, solubility and volume of minerals, and critical temperatures and pressures of gases in Peng-Robinson's EOS.
+# Details are given at the end of this file.
+
+SOLUTION_MASTER_SPECIES
+#							Modified acc. TSAW			calculated
+#element	species		alk	gfw_formula	element_gfw	# phreeqc.dat (if modified)
+#
+H		H+		-1	H		1.0080		1.008			1,008
+H(0)		H2		0	H
+H(1)		H+		-1	0
+E		e-		0	0.0		0
+O		H2O		0	O		15.999		# 16			15,999
+O(0)		O2		0	O
+O(-2)		H2O		0	0
+Ca		Ca+2		0	Ca		40.078		# 40.08			40,078
+Mg		Mg+2		0	Mg		24.305		# 24.312
+Na		Na+		0	Na		22.990		# 22.9898
+K		K+		0	K		39.098		# 39.102
+Fe		Fe+2		0	Fe		55.845		# 55.847
+Fe(+2)		Fe+2		0	Fe
+Fe(+3)		Fe+3		-2	Fe
+Mn		Mn+2		0	Mn		54.938
+Mn(+2)		Mn+2		0	Mn
+Mn(+3)		Mn+3		0	Mn
+Al		Al+3		0	Al		26.982		# 26.9815
+Ba		Ba+2		0	Ba		137.33		# 137.34
+Sr		Sr+2		0	Sr		87.62
+Si		H4SiO4		0	SiO2		28.085		# 28.0843
+Cl		Cl-		0	Cl		35.45		# 35.453
+C		CO3-2		2	HCO3		12.011		# 12.0111		12,011
+C(+4)		CO3-2		2	HCO3
+C(-4)		CH4		0	CH4
+Alkalinity	CO3-2		1	Ca0.5(CO3)0.5	50.043		# 50.05			50,043
+S		SO4-2		0	SO4		32.06		# 32.064		32,06
+S(6)		SO4-2		0	SO4
+S(-2)		HS-		1	S
+N		NO3-		0	N		14.007		# 14.0067		14,007
+N(+5)		NO3-		0	N
+N(+3)		NO2-		0	N
+N(0)		N2		0	N
+N(-3)		NH4+		0	N				# 14.0067
+# begin modification stimela.dat 
+# uncommented Amm definitions 
+Amm		AmmH+		0	AmmH		17.031		#			17,031
+# end modification stimela.dat
+B		H3BO3		0	B		10.81
+P		PO4-3		2	P		30.974		# 30.9738
+F		F-		0	F		18.998		# 18.9984
+Li		Li+		0	Li		6.94		# 6.939
+Br		Br-		0	Br		79.904
+Zn		Zn+2		0	Zn		65.38		# 65.37
+Cd		Cd+2		0	Cd		112.41		# 112.4
+Pb		Pb+2		0	Pb		207.2		# 207.19
+Cu		Cu+2		0	Cu		63.546
+Cu(+2)		Cu+2		0	Cu
+Cu(+1)		Cu+1		0	Cu
+# redox-uncoupled gases
+Hdg		Hdg		0	Hdg		2.016		#			H2  gas	2,016
+Oxg		Oxg		0	Oxg		31.998		# 32			O2  gas	31,998
+Mtg		Mtg		0	Mtg		16.043		# 16.032		CH4 gas	16,043
+Sg		H2Sg		0	H2Sg		34.076		# 34.064		H2S gas	34,076
+Ntg		Ntg		0	Ntg		28.014		# 28.0134		N2  gas	28,014
+# begin modification stimela.dat 
+# added redox-uncoupled (inert) elements: [Fe+2], [Mn+2] and [N+3]
+[Fe+2]		[Fe+2]+2	0	Fe		55.845
+[Mn+2]		[Mn+2]+2	0	Mn		54.938
+[N+3]		[N+3]O2-	0	N		14.007
+# redox_uncoupled elements Amm (NH3), Mtg (CH4) and Sg (H2S) are not readable chemical formula
+# replaced with uniform notation for redox-uncoupled (inert) elements: [N-3], [C-4] and [S-2]
+[N-3]		[N-3]H4+	0	NH4		14.007		# Amm = [N-3]H3 
+[C-4]		[C-4]H4		0	CH4		12.011		# Mtg = [C-4]H4
+[S-2]		H2[S-2]		0	H2S		32.06		# Sg  = [S-2]
+# uniform notation omitted for Oxg (O2), Hdg (H2) and Ntg (N2), to limit modifications from phreeqc.dat   
+# end modification stimela.dat
+SOLUTION_SPECIES
+H+ = H+
+	-gamma 9 0
+	-viscosity 9.35e-2 -8.31e-2 2.487e-2 4.49e-4 2.01e-2 1.57 # for viscosity parameters see ref. 4
+	-dw 9.31e-9 838 6.96 -2.285 0.206 24.01 0
+	# Dw(25 C) dw_T a    a2    visc  a3    a_v_dif
+	# Dw(TK) = 9.31e-9 * exp(838 / TK - 838 / 298.15) * viscos_0_25 / viscos_0_tc
+	# a = DH ion size, a2 = exponent, visc = viscosity exponent, a3(H+) = 24.01 = new dw calculation from A.D. 2024, a_v_dif = exponent in (viscos_0_tc / viscos)^a_v_dif for tracer diffusion.
+
+	# For SC, Dw(TK) *=  (viscos_0_tc / viscos)^visc (visc = 0.206 for H+)
+	# a3 > 5 or a3 = 0 or not defined ? ka = DH_B * a * (1 + (vm - v0))^a2 * mu^0.5, in Onsager-Falkenhagen eqn. (For H+, the reference ion, vm = v0 = 0, a *= (1 + mu)^a2.)
+	# a3 = -10 ? ka = DH_B * a * mu^a2  (Define a3 = -10, not used in this database.) (a3 = 24.01 for H+, a flag.)
+	# -3 < a3 < 4 ? ka = DH_B * a2 * mu^0.5 / (1 + mu^a3), Appelo, 2017: Dw(I) = Dw(TK) * exp(-a * DH_A * z * sqrt_mu / (1 + ka)) (Sr+2 in this database)
+
+	# If a_v_dif <> 0, Dw(TK) *= (viscos_0_tc / viscos)^a_v_dif in TRANSPORT.
+e- = e-
+H2O = H2O
+	-dw 2.299e-9 -254
+	# H2O + 0.01e- = H2O-0.01; -log_k -9 # aids convergence
+Li+ = Li+
+	-gamma 6 0 # The apparent volume parameters are defined in ref. 1 & 2
+	-Vm -0.419 -0.069 13.16 -2.78 0.416 0 0.296 -12.4 -2.74e-3 1.26 # ref. 2 and Ellis, 1968, J. Chem. Soc. A, 1138
+	-viscosity 0.162 -2.45e-2 3.73e-2 9.7e-4 8.1e-4 2.087 # < 10 M LiCl
+	-dw 1.03e-9 -14 4.03 0.8341 1.679
+Na+ = Na+
+	-gamma 4 0.075
+	-gamma 4.08 0.082 # halite solubility
+	-Vm 2.28 -4.38 -4.1 -0.586 0.09 4 0.3 52 -3.33e-3 0.566
+	# -Vm   2.28  -4.38  -4.1  -0.586  0.09  4  0.3  52  -3.33e-3  0.45 # for densities (rho) when I > 3.
+	-viscosity 0.1387 -8.66e-2 1.25e-2 1.45e-2 7.5e-3 1.062
+	-dw 1.33e-9 75 3.627 0 0.7037
+K+ = K+
+	-gamma 3.5 0.015
+	-Vm 3.322 -1.473 6.534 -2.712 9.06e-2 3.5 0 29.7 0 1
+	-viscosity 0.116 -0.191 1.52e-2 1.4e-2 2.59e-2 0.9028
+	-dw 1.96e-9 254 3.484 0 0.1964
+Mg+2 = Mg+2
+	-gamma 5.5 0.2
+	-Vm -1.41 -8.6 11.13 -2.39 1.332 5.5 1.29 -32.9 -5.86e-3 1
+	-viscosity 0.426 0 0 1.66e-3 4.32e-3 2.461
+	-dw 0.705e-9 -4 5.569 0 1.047
+Ca+2 = Ca+2
+	-gamma 5 0.165
+	-Vm -0.3456 -7.252 6.149 -2.479 1.239 5 1.6 -57.1 -6.12e-3 1
+	-viscosity 0.359 -0.158 4.2e-2 1.5e-3 8.04e-3 2.3 # ref. 4, CaCl2 < 6 M
+	-dw 0.792e-9 34 5.411 0 1.046
+Sr+2 = Sr+2
+	-gamma 5.26 0.121
+	-Vm -1.57e-2 -10.15 10.18 -2.36 0.86 5.26 0.859 -27 -4.1e-3 1.97
+	-viscosity 0.472 -0.252 5.51e-3 3.67e-3 0 1.876
+	-dw 0.794e-9 149 0.805 1.961 1e-9 0.7876
+Ba+2 = Ba+2
+	-gamma 5 0
+	-gamma 4 0.153 # Barite solubility
+	-Vm 2.063 -10.06 1.9534 -2.36 0.4218 5 1.58 -12.03 -8.35e-3 1
+	-viscosity 0.338 -0.227 1.39e-2 3.07e-2 0 0.768
+	-dw 0.848e-9 174 10.53 0 3
+Fe+2 = Fe+2
+	-gamma 6 0
+	-Vm -0.3255 -9.687 1.536 -2.379 0.3033 6 -4.21e-2 39.7 0 1
+	-dw 0.719e-9
+Mn+2 = Mn+2
+	-gamma 6 0
+	-Vm -1.1 -8.03 4.08 -2.45 1.4 6 8.07 0 -1.51e-2 0.118
+	-dw 0.688e-9
+Al+3 = Al+3
+	-gamma 9 0
+	-Vm -2.28 -17.1 10.9 -2.07 2.87 9 0 0 5.5e-3 1 # ref. 2 and Barta and Hepler, 1986, Can. J.C. 64, 353
+	-dw 0.559e-9
+H4SiO4 = H4SiO4
+	-Vm 10.5 1.7 20 -2.7 0.1291 # supcrt  2*H2O in a1
+	-dw 1.1e-9
+Cl- = Cl-
+	-gamma 3.5 0.015
+	-gamma 3.63 0.017 # cf. pitzer.dat
+	-Vm 4.465 4.801 4.325 -2.847 1.748 0 -0.331 20.16 0 1
+	-viscosity 0 0 0 0 0 0 1 # the reference solute
+	-dw 2.033e-9 216 3.16 0.2071 0.7432
+CO3-2 = CO3-2
+	-gamma 5.4 0
+	-Vm 6.09 -2.78 -0.405 -5.3 5.02 0 0.169 101 -1.38e-2 0.9316
+	-viscosity -0.5 0.6521 5.44e-3 1.06e-3 -2.18e-2 1.208 -2.147
+	-dw 0.955e-9 -103 2.246 7.13e-2 0.3686
+SO4-2 = SO4-2
+	-gamma 5 -0.04
+	-Vm -7.77 43.17 176 -51.45 3.794 0 42.99 -541 -0.145 0.45 # with analytical_expressions for log K of NaSO4-, KSO4- & MgSO4, 0 - 200 oC
+	-viscosity -0.3 0.501 2.57e-3 0.195 3.14e-2 2.015 0.605
+	-dw 1.07e-9 -114 17 6.02e-2 4.94e-2
+NO3- = NO3-
+	-gamma 3 0
+	-Vm 6.32 6.78 0 -3.06 0.346 0 0.93 0 -0.012 1
+	-viscosity 8.37e-2 -0.458 1.54e-2 0.34 1.79e-2 5.02e-2 0.7381
+	-dw 1.9e-9 104 1.11
+# begin modification stimela.dat 
+# uncommented Amm definitions 
+AmmH+ = AmmH+
+	-gamma 2.5 0
+	-Vm 5.35 2.345 3.72 -2.88 1.55 2.5 -4.54 217 2.344e-2 0.569
+	-viscosity 9.9e-2 -0.159 1.36e-2 6.51e-3 3.21e-2 0.972
+	-dw 1.98e-9 203 1.47 2.644 6.81e-2
+# added [N-3]H4+, [N+3]O2-, [Fe+2]+2 and [Mn+2]+2
+[N-3]H4+ = [N-3]H4+
+	-gamma 2.5 0
+	-Vm 5.35 2.345 3.72 -2.88 1.55 2.5 -4.54 217 2.344e-2 0.569
+	-viscosity 9.9e-2 -0.159 1.36e-2 6.51e-3 3.21e-2 0.972
+	-dw 1.98e-9 203 1.47 2.644 6.81e-2
+[N+3]O2- = [N+3]O2-
+	-gamma 3 0
+	-Vm 5.5864 5.859 3.4472 -3.0212 1.1847 # supcrt
+	-dw 1.91e-9
+[Fe+2]+2 = [Fe+2]+2
+	-gamma 6 0
+	-Vm -0.3255 -9.687 1.536 -2.379 0.3033 6 -4.21e-2 39.7 0 1
+	-dw 0.719e-9
+[Mn+2]+2 = [Mn+2]+2
+	-gamma 6 0
+	-Vm -1.1 -8.03 4.08 -2.45 1.4 6 8.07 0 -1.51e-2 0.118
+	-dw 0.688e-9
+# end modification stimela.dat
+H3BO3 = H3BO3
+	-Vm 7.0643 8.8547 3.5844 -3.1451 -0.2 # supcrt
+	-dw 1.1e-9
+PO4-3 = PO4-3
+	-gamma 4 0
+	-Vm 1.24 -9.07 9.31 -2.4 5.61 0 0 0 -1.41e-2 1
+	-dw 0.612e-9
+F- = F-
+	-gamma 3.5 0
+	-Vm 0.928 1.36 6.27 -2.84 1.84 0 0 -0.318 0 1
+	-viscosity 0 2.85e-2 1.35e-2 6.11e-2 4.38e-3 1.384 0.586
+	-dw 1.46e-9 -36 4.352
+Br- = Br-
+	-gamma 3 0
+	-Vm 6.72 2.85 4.21 -3.14 1.38 0 -9.56e-2 7.08 -1.56e-3 1
+	-viscosity -6.98e-2 -0.141 1.78e-2 0.159 7.76e-3 6.25e-2 0.859
+	-dw 2.09e-9 208 3.5 0 0.5737
+Zn+2 = Zn+2
+	-gamma 5 0
+	-Vm -1.96 -10.4 14.3 -2.35 1.46 5 -1.43 24 1.67e-2 1.11
+	-dw 0.715e-9
+Cd+2 = Cd+2
+	-Vm 1.63 -10.7 1.01 -2.34 1.47 5 0 0 0 1
+	-dw 0.717e-9
+Pb+2 = Pb+2
+	-Vm -0.0051 -7.7939 8.8134 -2.4568 1.0788 4.5 # supcrt
+	-dw 0.945e-9
+Cu+2 = Cu+2
+	-gamma 6 0
+	-Vm -1.13 -10.5 7.29 -2.35 1.61 6 9.78e-2 0 3.42e-3 1
+	-dw 0.733e-9
+# redox-uncoupled gases
+Hdg = Hdg # H2
+	-Vm 6.52 0.78 0.12 # supcrt
+	-dw 5.13e-9
+Oxg = Oxg # O2
+	-Vm 5.7889 6.3536 3.2528 -3.0417 -0.3943 # supcrt
+	-dw 2.35e-9
+Mtg = Mtg # CH4
+	-Vm 9.01 -1.11 0 -1.85 -1.5 # Hnedkovsky et al., 1996, JCT 28, 125
+	-dw 1.85e-9
+Ntg = Ntg # N2
+	-Vm 7 # Pray et al., 1952, IEC 44 1146
+	-dw 1.96e-9 -90 # Cadogan et al. 2014, JCED 59, 519
+H2Sg = H2Sg # H2S
+	-Vm 1.39 28.3 0 -7.22 -0.59 # Hnedkovsky et al., 1996, JCT 28, 125
+	-dw 2.1e-9
+# begin modification stimela.dat 
+[C-4]H4 = [C-4]H4 # CH4
+	-Vm 9.01 -1.11 0 -1.85 -1.5 # Hnedkovsky et al., 1996, JCT 28, 125
+	-dw 1.85e-9
+H2[S-2] = H2[S-2] # H2S
+	-Vm 1.39 28.3 0 -7.22 -0.59 # Hnedkovsky et al., 1996, JCT 28, 125
+	-dw 2.1e-9
+# end modification stimela.dat
+# aqueous species
+H2O = OH- + H+
+	-analytic 293.29227 0.1360833 -10576.913 -123.73158 0 -6.996455e-5
+	-gamma 3.5 0
+	-Vm -9.66 28.5 80 -22.9 1.89 0 1.09 0 0 1
+	-viscosity -2.26e-2 0.106 2.184e-2  -3.2e-3 0 0.4082 -1.634 # < 5 M Li,Na,KOH
+	-dw 5.27e-9 478 0.8695
+2 H2O = O2 + 4 H+ + 4 e-
+	-log_k -86.08
+	-delta_h 134.79 kcal
+	-Vm 5.7889 6.3536 3.2528 -3.0417 -0.3943 # supcrt
+	-dw 2.35e-9
+2 H+ + 2 e- = H2
+	-log_k -3.15
+	-delta_h -1.759 kcal
+	-Vm 6.52 0.78 0.12 # supcrt
+	-dw 5.13e-9
+H+ + Cl- = HCl
+	-log_k -0.5
+	-analytical_expression 0.334 -2.684e-3 1.015 # from Pitzer.dat, up to 15 M HCl, 0 - 50°C
+	-gamma 0 0.4256
+	-viscosity 0.921 -0.765 8.32e-3 8.25e-4 2.53e-3 4.223
+CO3-2 + H+ = HCO3-
+	-log_k 10.329;  -delta_h -3.561 kcal
+	-analytic 107.8871 0.03252849 -5151.79 -38.92561 563713.9
+	-gamma 5.4 0
+	-Vm 10.26 -2.92 -12.58 -0.241 2.23 0 -5.49 320 2.83e-2 1.144
+	-viscosity -0.6 1.366 -1.216e-2 0e-2 3.139e-2 -1.135 1.253
+	-dw 1.18e-9 -190 11.386
+CO3-2 + 2 H+ = CO2 + H2O
+	-log_k 16.681
+	-delta_h -5.738 kcal
+	-analytic 464.1965 0.09344813 -26986.16 -165.75951 2248628.9
+	-Vm 7.29 0.92 2.07 -1.23 -1.6 # McBride et al. 2015, JCED 60, 171
+	-gamma 0 0.066 # Rumpf et al. 1994, J. Sol. Chem. 23, 431
+	-viscosity 6.8e-3 9.03e-2 3.27e-2 0 0 0 0.18
+	-dw 1.92e-9 -120 # TK dependence from Cadogan et al. 2014, , JCED 59, 519
+2 CO2 = (CO2)2 # activity correction for CO2 solubility at high P, T
+	-log_k -1.8
+	-analytical_expression 8.68 -0.0103 -2190
+	-Vm 14.58 1.84 4.14 -2.46 -3.2
+	-viscosity 1.36e-2 0.1806 3.27e-2 0 0 0 0.36
+	-dw 1.92e-9 -120 # TK dependence from Cadogan et al. 2014, , JCED 59, 519
+CO3-2 + 10 H+ + 8 e- = CH4 + 3 H2O
+	-log_k 41.071
+	-delta_h -61.039 kcal
+	-Vm 9.01 -1.11 0 -1.85 -1.5 # Hnedkovsky et al., 1996, JCT 28, 125
+	-dw 1.85e-9
+SO4-2 + H+ = HSO4-
+	-log_k 1.988;  -delta_h 3.85 kcal
+	-analytic -56.889 0.006473 2307.9 19.8858
+	-Vm 8.2 9.259 2.1108 -3.1618 1.1748 0 -0.3 15 0 1
+	-viscosity 0.5 -6.97e-2 6.07e-2 1e-5 -0.1333 0.4865 0.7987
+	-dw 1.22e-9 1000 15 2.861
+HS- = S-2 + H+
+	-log_k -12.918
+	-delta_h 12.1 kcal
+	-gamma 5 0
+	-dw 0.731e-9
+SO4-2 + 9 H+ + 8 e- = HS- + 4 H2O
+	-log_k 33.65
+	-delta_h -60.14 kcal
+	-gamma 3.5 0
+	-Vm 5.0119 4.9799 3.4765 -2.9849 1.441 # supcrt
+	-dw 1.73e-9
+HS- + H+ = H2S
+	-log_k 6.994; -delta_h -5.3 kcal
+	-analytical -11.17 0.02386 3279
+	-Vm 1.39 28.3 0 -7.22 -0.59 # Hnedkovsky et al., 1996, JCT 28, 125
+	-dw 2.1e-9
+2 H2S = (H2S)2 # activity correction for H2S solubility at high P, T
+	-analytical_expression 10.227 -0.01384 -2200
+	-Vm 36.41 -71.95 0 0 2.58
+	-dw 2.1e-9
+H2Sg = HSg- + H+
+	-log_k -6.994; -delta_h 5.3 kcal
+	-analytical_expression 11.17 -0.02386 -3279
+	-gamma 3.5 0
+	-Vm 5.0119 4.9799 3.4765 -2.9849 1.441 # supcrt
+	-dw 1.73e-9
+2 H2Sg = (H2Sg)2 # activity correction for H2S solubility at high P, T
+	-analytical_expression 10.227 -0.01384 -2200
+	-Vm 36.41 -71.95 0 0 2.58
+	-dw 2.1e-9
+# begin modification stimela.dat 
+H2[S-2] = H[S-2]- + H+
+	-log_k -6.994; -delta_h 5.3 kcal
+	-analytical_expression 11.17 -0.02386 -3279
+	-gamma 3.5 0
+	-Vm 5.0119 4.9799 3.4765 -2.9849 1.441 # supcrt
+	-dw 1.73e-9	1.73e-9
+2 H2[S-2] = (H2[S-2])2 # activity correction for H2S solubility at high P, T
+	-analytical_expression 10.227 -0.01384 -2200
+	-Vm 36.41 -71.95 0 0 2.58
+	-dw 2.1e-9
+# end modification stimela.dat
+NO3- + 2 H+ + 2 e- = NO2- + H2O
+	-log_k 28.57
+	-delta_h -43.76 kcal
+	-gamma 3 0
+	-Vm 5.5864 5.859 3.4472 -3.0212 1.1847 # supcrt
+	-dw 1.91e-9
+2 NO3- + 12 H+ + 10 e- = N2 + 6 H2O
+	-log_k 207.08
+	-delta_h -312.13 kcal
+	-Vm 7 # Pray et al., 1952, IEC 44 1146
+	-dw 1.96e-9 -90 # Cadogan et al. 2014, JCED 59, 519
+NO3- + 10 H+ + 8 e- = NH4+ + 3 H2O
+	-log_k 119.077
+	-delta_h -187.055 kcal
+	-gamma 2.5 0
+	-Vm 5.35 2.345 3.72 -2.88 1.55 2.5 -4.54 217 2.344e-2 0.569
+	-viscosity 9.9e-2 -0.159 1.36e-2 6.51e-3 3.21e-2 0.972
+	-dw 1.98e-9 203 1.47 2.644 6.81e-2
+# begin modification stimela.dat 
+# uncommented Amm definitions 
+AmmH+ = Amm + H+
+	-log_k -9.252
+	-delta_h 12.48 kcal
+	-analytic 0.6322 -0.001225 -2835.76
+	-Vm 6.69 2.8 3.58 -2.88 1.43
+	-viscosity 0.08 0 0 7.82e-3 -0.134 -0.986
+	-dw 2.28e-9
+# definition [N-3]H3 
+[N-3]H4+ = [N-3]H3 + H+
+	-log_k -9.252
+	-delta_h 12.48 kcal
+	-analytic 0.6322 -0.001225 -2835.76
+	-Vm 6.69 2.8 3.58 -2.88 1.43
+	-viscosity 0.08 0 0 7.82e-3 -0.134 -0.986
+	-dw 2.28e-9
+# end modification stimela.dat
+NH4+ = NH3 + H+
+	-log_k -9.252
+	-delta_h 12.48 kcal
+	-analytic 0.6322 -0.001225 -2835.76
+	-Vm 6.69 2.8 3.58 -2.88 1.43
+	-viscosity 0.08 0 0 7.82e-3 -0.134 -0.986
+	-dw 2.28e-9
+# begin modification stimela.dat 
+# uncommented Amm definitions 
+AmmH+ + SO4-2 = AmmHSO4-
+	-gamma 2.08 -0.0416
+	-log_k	1.211; -delta_h 8.56 kJ
+	-Vm -8.78 0 -36.09 0 -8.60 0 87.62 0 -0.3123 0.1172
+	-viscosity 0 0.116 -8.6e-3 0.159 -9.3e-3 0.522 0.627
+	-dw 0.9e-9 100 2.1 2 0
+# definition [N-3]H4SO4- 
+[N-3]H4+ + SO4-2 = [N-3]H4SO4-
+	-gamma 2.08 -0.0416
+	-log_k	1.211; -delta_h 8.56 kJ
+	-Vm -8.78 0 -36.09 0 -8.60 0 87.62 0 -0.3123 0.1172
+	-viscosity 0 0.116 -8.6e-3 0.159 -9.3e-3 0.522 0.627
+	-dw 0.9e-9 100 2.1 2 0
+# end modification stimela.dat
+NH4+ + SO4-2 = NH4SO4-
+	-gamma 2.08 -0.0416
+	-log_k	1.211; -delta_h 8.56 kJ
+	-Vm -8.78 0 -36.09 0 -8.60 0 87.62 0 -0.3123 0.1172
+	-viscosity 0 0.116 -8.6e-3 0.159 -9.3e-3 0.522 0.627
+	-dw 0.9e-9 100 2.1 2 0
+H3BO3 = H2BO3- + H+
+	-log_k -9.24
+	-delta_h 3.224 kcal
+H3BO3 + F- = BF(OH)3-
+	-log_k -0.4
+	-delta_h 1.85 kcal
+H3BO3 + 2 F- + H+ = BF2(OH)2- + H2O
+	-log_k 7.63
+	-delta_h 1.618 kcal
+H3BO3 + 2 H+ + 3 F- = BF3OH- + 2 H2O
+	-log_k 13.67
+	-delta_h -1.614 kcal
+H3BO3 + 3 H+ + 4 F- = BF4- + 3 H2O
+	-log_k 20.28
+	-delta_h -1.846 kcal
+PO4-3 + H+ = HPO4-2
+	-log_k 12.346
+	-delta_h -3.53 kcal
+	-gamma 5 0
+	-dw 0.69e-9
+	-Vm 3.52 1.09 8.39 -2.82 3.34 0 0 0 0 1
+PO4-3 + 2 H+ = H2PO4-
+	-log_k 19.553
+	-delta_h -4.52 kcal
+	-gamma 5.4 0
+	-Vm 5.58 8.06 12.2 -3.11 1.3 0 0 0 1.62e-2 1
+	-dw 0.846e-9
+PO4-3 + 3 H+ = H3PO4
+	log_k 21.721 # log_k and delta_h from minteq.v4.dat, NIST46.3
+	delta_h -10.1 kJ
+	-Vm 7.47 12.4 6.29 -3.29 0
+H+ + F- = HF
+	-log_k 3.18
+	-delta_h 3.18 kcal
+	-analytic -2.033 0.012645 429.01
+	-Vm 3.4753 .7042 5.4732 -2.8081 -.0007 # supcrt
+H+ + 2 F- = HF2-
+	-log_k 3.76
+	-delta_h 4.55 kcal
+	-Vm 5.2263 4.9797 3.7928 -2.9849 1.2934 # supcrt
+Ca+2 + H2O = CaOH+ + H+
+	-log_k -12.78
+Ca+2 + CO3-2 = CaCO3
+	-log_k 3.224; -delta_h 3.545 kcal
+	-analytic -1228.732 -0.29944 35512.75 485.818
+	-dw 4.46e-10 # complexes: calc'd with the Pikal formula
+	-Vm -.243 -8.3748 9.0417 -2.4328 -.03 # supcrt
+Ca+2 + CO3-2 + H+ = CaHCO3+
+	-log_k 10.91; -delta_h 4.38 kcal
+	-analytic -6.009 3.377e-2 2044
+	-gamma 6 0
+	-Vm 30.19 .01 5.75 -2.78 .308 5.4
+	-dw 5.06e-10
+Ca+2 + SO4-2 = CaSO4
+	-log_k 2.25
+	-delta_h 1.325 kcal
+	-dw 4.71e-10
+	-Vm 2.791 -.9666 6.13 -2.739 -.001 # supcrt
+Ca+2 + HSO4- = CaHSO4+
+	-log_k 1.08
+Ca+2 + PO4-3 = CaPO4-
+	-log_k 6.459
+	-delta_h 3.1 kcal
+	-gamma 5.4 0
+Ca+2 + HPO4-2 = CaHPO4
+	-log_k 2.739
+	-delta_h 3.3 kcal
+Ca+2 + H2PO4- = CaH2PO4+
+	-log_k 1.408
+	-delta_h 3.4 kcal
+	-gamma 5.4 0
+# Ca+2 + F- = CaF+
+	# -log_k 0.94
+	# -delta_h 4.120 kcal
+	# -gamma 5.5  0.0
+	# -Vm   .9846  -5.3773  7.8635  -2.5567  .6911 5.5 # supcrt
+Mg+2 + H2O = MgOH+ + H+
+	-log_k -11.44
+	-delta_h 15.952 kcal
+	-gamma 6.5 0
+Mg+2 + CO3-2 = MgCO3
+	-log_k 2.98
+	-delta_h 2.713 kcal
+	-analytic 0.991 0.00667
+	-Vm -0.5837 -9.2067 9.3687 -2.3984 -.03 # supcrt
+	-dw 4.21e-10
+Mg+2 + H+ + CO3-2 = MgHCO3+
+	-log_k 11.399
+	-delta_h -2.771 kcal
+	-analytic 48.6721 0.03252849 -2614.335 -18.00263 563713.9
+	-gamma 4 0
+	-Vm 2.7171 -1.1469 6.2008 -2.7316 .5985 4 # supcrt
+	-dw 4.78e-10
+Mg+2 + SO4-2 = MgSO4
+	-gamma 0 0.2
+	-log_k 2.42; -delta_h 19 kJ
+	-analytical_expression 0 9.64e-3 -136 # mean salt gamma from Pitzer.dat and epsomite/hexahydrite/kieserite solubilities, 0 - 200 oC
+	-Vm 8.65 -10.21 29.58 -18.6 1.061
+	-viscosity 0.318 -5.4e-4 -3.42e-2 0.708 3.7e-3 0.696
+	-dw 4.45e-10
+SO4-2 + MgSO4 = Mg(SO4)2-2
+	-gamma 7 0.047
+	-log_k 0.52; -delta_h -13.6 kJ
+	-analytical_expression 0 -1.51e-3 0 0 8.604e4 # mean salt gamma from Pitzer.dat and epsomite/hexahydrite/kieserite solubilities, 0 - 200 oC
+	-Vm -8.14 -62.2 -15.96 3.29 -3.01 0 150 0 0.153 3.79e-2
+	-viscosity -0.169 5e-4 -5.69e-2 0.11 2.03e-3 2.027 -1e-3
+	-dw 0.845e-9 -200 8 0 0.965
+Mg+2 + PO4-3 = MgPO4-
+	-log_k 6.589
+	-delta_h 3.1 kcal
+	-gamma 5.4 0
+Mg+2 + HPO4-2 = MgHPO4
+	-log_k 2.87
+	-delta_h 3.3 kcal
+Mg+2 + H2PO4- = MgH2PO4+
+	-log_k 1.513
+	-delta_h 3.4 kcal
+	-gamma 5.4 0
+Mg+2 + F- = MgF+
+	-log_k 1.82
+	-delta_h 3.2 kcal
+	-gamma 4.5 0
+	-Vm .6494 -6.1958 8.1852 -2.5229 .9706 4.5 # supcrt
+# Na+ + OH- = NaOH
+	# -log_k -14.7 # remove this complex
+Na+ + HCO3- = NaHCO3
+	-log_k -0.06; -delta_h 21 kJ
+	-gamma 0 0.2
+	-Vm 7.95 0 0 0 0.609
+	-viscosity -4e-2 -2.717 1.67e-5
+	-dw 6.73e-10
+Na+ + SO4-2 = NaSO4-
+	-gamma 5.5 0
+	-log_k 0.6; -delta_h -14.4 kJ
+	-analytical_expression 255.903 0.10057 0 -1.11138e2 -8.5983e5 # mirabilite/thenardite solubilities, 0 - 200 oC
+	-Vm 1.99 -10.78 21.88 -12.7 1.601 5 32.38 501 1.565e-2 0.2325
+	-viscosity 0.2 -5.93e-2 -4e-4 8.46e-3 1.78e-3 2.308 -0.208
+	-dw 1.13e-9 -23 8.5 0.392 0.521
+Na+ + HPO4-2 = NaHPO4-
+	-log_k 0.29
+	-gamma 5.4 0
+	-Vm 5.2 8.1 13 -3 0.9 0 0 1.62e-2 1
+Na+ + F- = NaF
+	-log_k -0.24
+	-Vm 2.7483 -1.0708 6.1709 -2.7347 -.03 # supcrt
+K+ + HCO3- = KHCO3
+	-log_k -0.35;  -delta_h 12 kJ
+	-gamma 0 9.4e-3
+	-Vm 9.48 0 0 0 -0.542
+	-viscosity 0.7 -1.289 9e-2
+K+ + SO4-2 = KSO4-
+	-gamma 5.4 0.19
+	-log_k 0.6; -delta_h -10.4 kJ
+	-analytical_expression -3.0246 9.986e-3 0 0 1.093e5 # arcanite solubility, 0 - 200 oC
+	-Vm 13.48 -18.03 61.74 -19.6 2.046 5.4 -17.32 0 0.1522 1.919
+	-viscosity -1 1.06 1e-4 -0.464 3.78e-2 0.539 -0.69
+	-dw 0.9e-9 63 8.48 0 1.8
+K+ + HPO4-2 = KHPO4-
+	-log_k 0.29
+	-gamma 5.4 0
+	-Vm 5.4 8.1 19 -3.1 0.7 0 0 0 1.62e-2 1
+Fe+2 + H2O = FeOH+ + H+
+	-log_k -9.5
+	-delta_h 13.2 kcal
+	-gamma 5 0
+Fe+2 + 3 H2O = Fe(OH)3- + 3 H+
+	-log_k -31
+	-delta_h 30.3 kcal
+	-gamma 5 0
+Fe+2 + Cl- = FeCl+
+	-log_k 0.14
+Fe+2 + CO3-2 = FeCO3
+	-log_k 4.38
+Fe+2 + HCO3- = FeHCO3+
+	-log_k 2
+Fe+2 + SO4-2 = FeSO4
+	-log_k 2.25
+	-delta_h 3.23 kcal
+	-Vm -13 0 123
+Fe+2 + HSO4- = FeHSO4+
+	-log_k 1.08
+Fe+2 + 2 HS- = Fe(HS)2
+	-log_k 8.95
+Fe+2 + 3 HS- = Fe(HS)3-
+	-log_k 10.987
+Fe+2 + HPO4-2 = FeHPO4
+	-log_k 3.6
+Fe+2 + H2PO4- = FeH2PO4+
+	-log_k 2.7
+	-gamma 5.4 0
+Fe+2 + F- = FeF+
+	-log_k 1
+Fe+2 = Fe+3 + e-
+	-log_k -13.02
+	-delta_h 9.68 kcal
+	-gamma 9 0
+Fe+3 + H2O = FeOH+2 + H+
+	-log_k -2.19
+	-delta_h 10.4 kcal
+	-gamma 5 0
+Fe+3 + 2 H2O = Fe(OH)2+ + 2 H+
+	-log_k -5.67
+	-delta_h 17.1 kcal
+	-gamma 5.4 0
+Fe+3 + 3 H2O = Fe(OH)3 + 3 H+
+	-log_k -12.56
+	-delta_h 24.8 kcal
+Fe+3 + 4 H2O = Fe(OH)4- + 4 H+
+	-log_k -21.6
+	-delta_h 31.9 kcal
+	-gamma 5.4 0
+Fe+2 + 2 H2O = Fe(OH)2 + 2 H+
+	-log_k -20.57
+	-delta_h 28.565 kcal
+2 Fe+3 + 2 H2O = Fe2(OH)2+4 + 2 H+
+	-log_k -2.95
+	-delta_h 13.5 kcal
+3 Fe+3 + 4 H2O = Fe3(OH)4+5 + 4 H+
+	-log_k -6.3
+	-delta_h 14.3 kcal
+Fe+3 + Cl- = FeCl+2
+	-log_k 1.48
+	-delta_h 5.6 kcal
+	-gamma 5 0
+Fe+3 + 2 Cl- = FeCl2+
+	-log_k 2.13
+	-gamma 5 0
+Fe+3 + 3 Cl- = FeCl3
+	-log_k 1.13
+Fe+3 + SO4-2 = FeSO4+
+	-log_k 4.04
+	-delta_h 3.91 kcal
+	-gamma 5 0
+Fe+3 + HSO4- = FeHSO4+2
+	-log_k 2.48
+Fe+3 + 2 SO4-2 = Fe(SO4)2-
+	-log_k 5.38
+	-delta_h 4.6 kcal
+Fe+3 + HPO4-2 = FeHPO4+
+	-log_k 5.43
+	-delta_h 5.76 kcal
+	-gamma 5 0
+Fe+3 + H2PO4- = FeH2PO4+2
+	-log_k 5.43
+	-gamma 5.4 0
+Fe+3 + F- = FeF+2
+	-log_k 6.2
+	-delta_h 2.7 kcal
+	-gamma 5 0
+Fe+3 + 2 F- = FeF2+
+	-log_k 10.8
+	-delta_h 4.8 kcal
+	-gamma 5 0
+Fe+3 + 3 F- = FeF3
+	-log_k 14
+	-delta_h 5.4 kcal
+Mn+2 + H2O = MnOH+ + H+
+	-log_k -10.59
+	-delta_h 14.4 kcal
+	-gamma 5 0
+Mn+2 + 3 H2O = Mn(OH)3- + 3 H+
+	-log_k -34.8
+	-gamma 5 0
+Mn+2 + Cl- = MnCl+
+	-log_k 0.61
+	-gamma 5 0
+	-Vm 7.25 -1.08 -25.8 -2.73 3.99 5 0 0 0 1
+Mn+2 + 2 Cl- = MnCl2
+	-log_k 0.25
+	-Vm 1e-5 0 144
+Mn+2 + 3 Cl- = MnCl3-
+	-log_k -0.31
+	-gamma 5 0
+	-Vm 11.8 0 0 0 2.4 0 0 0 3.6e-2 1
+Mn+2 + CO3-2 = MnCO3
+	-log_k 4.9
+Mn+2 + HCO3- = MnHCO3+
+	-log_k 1.95
+	-gamma 5 0
+Mn+2 + SO4-2 = MnSO4
+	-log_k 2.25
+	-delta_h 3.37 kcal
+	-Vm -1.31 -1.83 62.3 -2.7
+Mn+2 + 2 NO3- = Mn(NO3)2
+	-log_k 0.6
+	-delta_h -0.396 kcal
+	-Vm 6.16 0 29.4 0 0.9
+Mn+2 + F- = MnF+
+	-log_k 0.84
+	-gamma 5 0
+Mn+2 = Mn+3 + e-
+	-log_k -25.51
+	-delta_h 25.8 kcal
+	-gamma 9 0
+Al+3 + H2O = AlOH+2 + H+
+	-log_k -5
+	-delta_h 11.49 kcal
+	-analytic -38.253 0 -656.27 14.327
+	-gamma 5.4 0
+	-Vm -1.46 -11.4 10.2 -2.31 1.67 5.4 0 0 0 1 # Barta and Hepler, 1986, Can. J. Chem. 64, 353
+Al+3 + 2 H2O = Al(OH)2+ + 2 H+
+	-log_k -10.1
+	-delta_h 26.9 kcal
+	-gamma 5.4 0
+	-analytic 88.5 0 -9391.6 -27.121
+Al+3 + 3 H2O = Al(OH)3 + 3 H+
+	-log_k -16.9
+	-delta_h 39.89 kcal
+	-analytic 226.374 0 -18247.8 -73.597
+Al+3 + 4 H2O = Al(OH)4- + 4 H+
+	-log_k -22.7
+	-delta_h 42.3 kcal
+	-analytic 51.578 0 -11168.9 -14.865
+	-gamma 4.5 0
+	-dw 1.04e-9 # Mackin & Aller, 1983, GCA 47, 959
+Al+3 + SO4-2 = AlSO4+
+	-log_k 3.5
+	-delta_h 2.29 kcal
+	-gamma 4.5 0
+Al+3 + 2 SO4-2 = Al(SO4)2-
+	-log_k 5
+	-delta_h 3.11 kcal
+	-gamma 4.5 0
+Al+3 + HSO4- = AlHSO4+2
+	-log_k 0.46
+Al+3 + F- = AlF+2
+	-log_k 7
+	-delta_h 1.06 kcal
+	-gamma 5.4 0
+Al+3 + 2 F- = AlF2+
+	-log_k 12.7
+	-delta_h 1.98 kcal
+	-gamma 5.4 0
+Al+3 + 3 F- = AlF3
+	-log_k 16.8
+	-delta_h 2.16 kcal
+Al+3 + 4 F- = AlF4-
+	-log_k 19.4
+	-delta_h 2.2 kcal
+	-gamma 4.5 0
+# Al+3 + 5 F- = AlF5-2
+	# log_k 20.6
+	# delta_h 1.840 kcal
+# Al+3 + 6 F- = AlF6-3
+	# log_k 20.6
+	# delta_h -1.670 kcal
+H4SiO4 = H3SiO4- + H+
+	-log_k -9.83
+	-delta_h 6.12 kcal
+	-analytic -302.3724 -0.050698 15669.69 108.18466 -1119669
+	-gamma 4 0
+	-Vm 7.94 1.0881 5.3224 -2.824 1.4767 # supcrt + H2O in a1
+H4SiO4 = H2SiO4-2 + 2 H+
+	-log_k -23
+	-delta_h 17.6 kcal
+	-analytic -294.0184 -0.07265 11204.49 108.18466 -1119669
+	-gamma 5.4 0
+H4SiO4 + 4 H+ + 6 F- = SiF6-2 + 4 H2O
+	-log_k 30.18
+	-delta_h -16.26 kcal
+	-gamma 5 0
+	-Vm 8.5311 13.0492 .6211 -3.3185 2.7716 # supcrt
+Ba+2 + H2O = BaOH+ + H+
+	-log_k -13.47
+	-gamma 5 0
+Ba+2 + CO3-2 = BaCO3
+	-log_k 2.71
+	-delta_h 3.55 kcal
+	-analytic 0.113 0.008721
+	-Vm .2907 -7.0717 8.5295 -2.4867 -.03 # supcrt
+Ba+2 + HCO3- = BaHCO3+
+	-log_k 0.982
+	-delta_h 5.56 kcal
+	-analytic -3.0938 0.013669
+Ba+2 + SO4-2 = BaSO4
+	-log_k 2.7
+Sr+2 + H2O = SrOH+ + H+
+	-log_k -13.29
+	-gamma 5 0
+Sr+2 + CO3-2 + H+ = SrHCO3+
+	-log_k 11.509
+	-delta_h 2.489 kcal
+	-analytic 104.6391 0.04739549 -5151.79 -38.92561 563713.9
+	-gamma 5.4 0
+Sr+2 + CO3-2 = SrCO3
+	-log_k 2.81
+	-delta_h 5.22 kcal
+	-analytic -1.019 0.012826
+	-Vm -.1787 -8.2177 8.9799 -2.4393 -.03 # supcrt
+Sr+2 + SO4-2 = SrSO4
+	-log_k 2.29
+	-delta_h 2.08 kcal
+	-Vm 6.791 -.9666 6.13 -2.739 -.001 # celestite solubility
+Li+ + SO4-2 = LiSO4-
+	-log_k 0.64
+	-gamma 5 0
+Cu+2 + e- = Cu+
+	-log_k 2.72
+	-delta_h 1.65 kcal
+	-gamma 2.5 0
+Cu+ + 2 Cl- = CuCl2-
+	-log_k 5.5
+	-delta_h -0.42 kcal
+	-gamma 4 0
+Cu+ + 3 Cl- = CuCl3-2
+	-log_k 5.7
+	-delta_h 0.26 kcal
+	-gamma 5 0
+Cu+2 + CO3-2 = CuCO3
+	-log_k 6.73
+Cu+2 + 2 CO3-2 = Cu(CO3)2-2
+	-log_k 9.83
+Cu+2 + HCO3- = CuHCO3+
+	-log_k 2.7
+Cu+2 + Cl- = CuCl+
+	-log_k 0.43
+	-delta_h 8.65 kcal
+	-gamma 4 0
+	-Vm -4.19 0 30.4 0 0 4 0 0 1.94e-2 1
+Cu+2 + 2 Cl- = CuCl2
+	-log_k 0.16
+	-delta_h 10.56 kcal
+	-Vm 26.8 0 -136
+Cu+2 + 3 Cl- = CuCl3-
+	-log_k -2.29
+	-delta_h 13.69 kcal
+	-gamma 4 0
+Cu+2 + 4 Cl- = CuCl4-2
+	-log_k -4.59
+	-delta_h 17.78 kcal
+	-gamma 5 0
+Cu+2 + F- = CuF+
+	-log_k 1.26
+	-delta_h 1.62 kcal
+Cu+2 + H2O = CuOH+ + H+
+	-log_k -8
+	-gamma 4 0
+Cu+2 + 2 H2O = Cu(OH)2 + 2 H+
+	-log_k -13.68
+Cu+2 + 3 H2O = Cu(OH)3- + 3 H+
+	-log_k -26.9
+Cu+2 + 4 H2O = Cu(OH)4-2 + 4 H+
+	-log_k -39.6
+2 Cu+2 + 2 H2O = Cu2(OH)2+2 + 2 H+
+	-log_k -10.359
+	-delta_h 17.539 kcal
+	-analytical 2.497 0 -3833
+Cu+2 + SO4-2 = CuSO4
+	-log_k 2.31
+	-delta_h 1.22 kcal
+	-Vm 5.21 0 -14.6
+Cu+2 + 3 HS- = Cu(HS)3-
+	-log_k 25.9
+Zn+2 + H2O = ZnOH+ + H+
+	-log_k -8.96
+	-delta_h 13.4 kcal
+Zn+2 + 2 H2O = Zn(OH)2 + 2 H+
+	-log_k -16.9
+Zn+2 + 3 H2O = Zn(OH)3- + 3 H+
+	-log_k -28.4
+Zn+2 + 4 H2O = Zn(OH)4-2 + 4 H+
+	-log_k -41.2
+Zn+2 + Cl- = ZnCl+
+	-log_k 0.43
+	-delta_h 7.79 kcal
+	-gamma 4 0
+	-Vm 14.8 -3.91 -105.7 -2.62 0.203 4 0 0 -5.05e-2 1
+Zn+2 + 2 Cl- = ZnCl2
+	-log_k 0.45
+	-delta_h 8.5 kcal
+	-Vm -10.1 4.57 241 -2.97 -1e-3
+Zn+2 + 3 Cl- = ZnCl3-
+	-log_k 0.5
+	-delta_h 9.56 kcal
+	-gamma 4 0
+	-Vm 0.772 15.5 -0.349 -3.42 1.25 0 -7.77 0 0 1
+Zn+2 + 4 Cl- = ZnCl4-2
+	-log_k 0.2
+	-delta_h 10.96 kcal
+	-gamma 5 0
+	-Vm 28.42 28 -5.26 -3.94 2.67 0 0 0 4.62e-2 1
+Zn+2 + H2O + Cl- = ZnOHCl + H+
+	-log_k -7.48
+Zn+2 + 2 HS- = Zn(HS)2
+	-log_k 14.94
+Zn+2 + 3 HS- = Zn(HS)3-
+	-log_k 16.1
+Zn+2 + CO3-2 = ZnCO3
+	-log_k 5.3
+Zn+2 + 2 CO3-2 = Zn(CO3)2-2
+	-log_k 9.63
+Zn+2 + HCO3- = ZnHCO3+
+	-log_k 2.1
+Zn+2 + SO4-2 = ZnSO4
+	-log_k 2.37
+	-delta_h 1.36 kcal
+	-Vm 2.51 0 18.8
+Zn+2 + 2 SO4-2 = Zn(SO4)2-2
+	-log_k 3.28
+	-Vm 10.9 0 -98.7 0 0 0 24 0 -0.236 1
+Zn+2 + Br- = ZnBr+
+	-log_k -0.58
+Zn+2 + 2 Br- = ZnBr2
+	-log_k -0.98
+Zn+2 + F- = ZnF+
+	-log_k 1.15
+	-delta_h 2.22 kcal
+Cd+2 + H2O = CdOH+ + H+
+	-log_k -10.08
+	-delta_h 13.1 kcal
+Cd+2 + 2 H2O = Cd(OH)2 + 2 H+
+	-log_k -20.35
+Cd+2 + 3 H2O = Cd(OH)3- + 3 H+
+	-log_k -33.3
+Cd+2 + 4 H2O = Cd(OH)4-2 + 4 H+
+	-log_k -47.35
+2 Cd+2 + H2O = Cd2OH+3 + H+
+	-log_k -9.39
+	-delta_h 10.9 kcal
+Cd+2 + H2O + Cl- = CdOHCl + H+
+	-log_k -7.404
+	-delta_h 4.355 kcal
+Cd+2 + NO3- = CdNO3+
+	-log_k 0.4
+	-delta_h -5.2 kcal
+	-Vm 5.95 0 -1.11 0 2.67 7 0 0 1.53e-2 1
+Cd+2 + Cl- = CdCl+
+	-log_k 1.98
+	-delta_h 0.59 kcal
+	-Vm 5.69 0 -30.2 0 0 6 0 0 0.112 1
+Cd+2 + 2 Cl- = CdCl2
+	-log_k 2.6
+	-delta_h 1.24 kcal
+	-Vm 5.53
+Cd+2 + 3 Cl- = CdCl3-
+	-log_k 2.4
+	-delta_h 3.9 kcal
+	-Vm 4.6 0 83.9 0 0 0 0 0 0 1
+Cd+2 + CO3-2 = CdCO3
+	-log_k 2.9
+Cd+2 + 2 CO3-2 = Cd(CO3)2-2
+	-log_k 6.4
+Cd+2 + HCO3- = CdHCO3+
+	-log_k 1.5
+Cd+2 + SO4-2 = CdSO4
+	-log_k 2.46
+	-delta_h 1.08 kcal
+	-Vm 10.4 0 57.9
+Cd+2 + 2 SO4-2 = Cd(SO4)2-2
+	-log_k 3.5
+	-Vm -6.29 0 -93 0 9.5 7 0 0 0 1
+Cd+2 + Br- = CdBr+
+	-log_k 2.17
+	-delta_h -0.81 kcal
+Cd+2 + 2 Br- = CdBr2
+	-log_k 2.9
+Cd+2 + F- = CdF+
+	-log_k 1.1
+Cd+2 + 2 F- = CdF2
+	-log_k 1.5
+Cd+2 + HS- = CdHS+
+	-log_k 10.17
+Cd+2 + 2 HS- = Cd(HS)2
+	-log_k 16.53
+Cd+2 + 3 HS- = Cd(HS)3-
+	-log_k 18.71
+Cd+2 + 4 HS- = Cd(HS)4-2
+	-log_k 20.9
+Pb+2 + H2O = PbOH+ + H+
+	-log_k -7.71
+Pb+2 + 2 H2O = Pb(OH)2 + 2 H+
+	-log_k -17.12
+Pb+2 + 3 H2O = Pb(OH)3- + 3 H+
+	-log_k -28.06
+Pb+2 + 4 H2O = Pb(OH)4-2 + 4 H+
+	-log_k -39.7
+2 Pb+2 + H2O = Pb2OH+3 + H+
+	-log_k -6.36
+Pb+2 + Cl- = PbCl+
+	-log_k 1.6
+	-delta_h 4.38 kcal
+	-Vm 2.8934 -.7165 6.0316 -2.7494 .1281 6 # supcrt
+Pb+2 + 2 Cl- = PbCl2
+	-log_k 1.8
+	-delta_h 1.08 kcal
+	-Vm 6.5402 8.1879 2.5318 -3.1175 -.03 # supcrt
+Pb+2 + 3 Cl- = PbCl3-
+	-log_k 1.7
+	-delta_h 2.17 kcal
+	-Vm 11.0396 19.1743 -1.7863 -3.5717 .7356 # supcrt
+Pb+2 + 4 Cl- = PbCl4-2
+	-log_k 1.38
+	-delta_h 3.53 kcal
+	-Vm 16.415 32.2997 -6.9452 -4.1143 2.3118 # supcrt
+Pb+2 + CO3-2 = PbCO3
+	-log_k 7.24
+Pb+2 + 2 CO3-2 = Pb(CO3)2-2
+	-log_k 10.64
+Pb+2 + HCO3- = PbHCO3+
+	-log_k 2.9
+Pb+2 + SO4-2 = PbSO4
+	-log_k 2.75
+Pb+2 + 2 SO4-2 = Pb(SO4)2-2
+	-log_k 3.47
+Pb+2 + 2 HS- = Pb(HS)2
+	-log_k 15.27
+Pb+2 + 3 HS- = Pb(HS)3-
+	-log_k 16.57
+3 Pb+2 + 4 H2O = Pb3(OH)4+2 + 4 H+
+	-log_k -23.88
+	-delta_h 26.5 kcal
+Pb+2 + NO3- = PbNO3+
+	-log_k 1.17
+Pb+2 + Br- = PbBr+
+	-log_k 1.77
+	-delta_h 2.88 kcal
+Pb+2 + 2 Br- = PbBr2
+	-log_k 1.44
+Pb+2 + F- = PbF+
+	-log_k 1.25
+Pb+2 + 2 F- = PbF2
+	-log_k 2.56
+Pb+2 + 3 F- = PbF3-
+	-log_k 3.42
+Pb+2 + 4 F- = PbF4-2
+	-log_k 3.1
+
+PHASES
+Calcite
+	CaCO3 = CO3-2 + Ca+2
+	-log_k -8.48
+	-delta_h -2.297 kcal
+# begin modification stimela.dat 
+# analytic not modified, kept as in version 3.6.2, which is in accordance to Standard Methods 2330 (2016)
+#	-analytic 17.118 -0.046528 -3496 # 0 - 250°C, Ellis, 1959, Plummer and Busenberg, 1982
+	-analytic  -171.9065  -0.077993  2839.319  71.595  # changed in version 3.7.0, March 10 2021
+# end modification stimela.dat
+	-Vm 36.9 cm3/mol # MW (100.09 g/mol) / rho (2.71 g/cm3)
+Aragonite
+	CaCO3 = CO3-2 + Ca+2
+	-log_k -8.336
+	-delta_h -2.589 kcal
+	-analytic -171.9773 -0.077993 2903.293 71.595
+	-Vm 34.04
+# begin modification stimela.dat 
+# adding Vaterite from Aragonite according Standard Methods 2330 (2010) 
+Vaterite
+	CaCO3 = CO3-2 + Ca+2
+	-log_k  -8.336  # overruled by -analytic
+	-delta_h -2.589 kcal  # overruled by -analytic
+	-analytic  -172.1295  -0.077993  3074.688  71.595
+	-Vm 39.41 cm3/mol # MW (100.09 g/mol) / rho (2.54 g/cm3)
+# end modification stimela.dat
+Dolomite
+	CaMg(CO3)2 = Ca+2 + Mg+2 + 2 CO3-2
+	-log_k -17.09
+	-delta_h -9.436 kcal
+	-analytic 31.283 -0.0898 -6438 # 25°C: Hemingway and Robie, 1994; 50–175°C: Bénézeth et al., 2018, GCA 224, 262-275
+	-Vm 64.5
+Siderite
+	FeCO3 = Fe+2 + CO3-2
+	-log_k -10.89
+	-delta_h -2.48 kcal
+	-Vm 29.2
+Rhodochrosite
+	MnCO3 = Mn+2 + CO3-2
+	-log_k -11.13
+	-delta_h -1.43 kcal
+	-Vm 31.1
+Strontianite
+	SrCO3 = Sr+2 + CO3-2
+	-log_k -9.271
+	-delta_h -0.4 kcal
+	-analytic 155.0305 0 -7239.594 -56.58638
+	-Vm 39.69
+Witherite
+	BaCO3 = Ba+2 + CO3-2
+	-log_k -8.562
+	-delta_h 0.703 kcal
+	-analytic 607.642 0.121098 -20011.25 -236.4948
+	-Vm 46
+Gypsum
+	CaSO4:2H2O = Ca+2 + SO4-2 + 2 H2O
+	-log_k -4.58
+	-delta_h -0.109 kcal
+	-analytic 68.2401 0 -3221.51 -25.0627
+	-analytical_expression 93.7 5.99E-3 -4e3 -35.019 # better fits the appendix data of Appelo, 2015, AG 55, 62
+	-Vm 73.9 # 172.18 / 2.33 (Vm H2O = 13.9 cm3/mol)
+Anhydrite
+	CaSO4 = Ca+2 + SO4-2
+	-log_k -4.36
+	-delta_h -1.71 kcal
+	-analytic 84.9 0 -3135.12 -31.79 # 50 - 160oC, 1 - 1e3 atm, anhydrite dissolution, Blount and Dickson, 1973, Am. Mineral. 58, 323
+	-Vm 46.1 # 136.14 / 2.95
+Celestite
+	SrSO4 = Sr+2 + SO4-2
+	-log_k -6.63
+	-delta_h -4.037 kcal
+	# -analytic -14805.9622 -2.4660924 756968.533 5436.3588 -40553604.0
+	-analytic -7.14 6.11e-3 75 0 0 -1.79e-5 # Howell et al., 1992, JCED 37, 464
+	-Vm 46.4
+Barite
+	BaSO4 = Ba+2 + SO4-2
+	-log_k -9.97
+	-delta_h 6.35 kcal
+	-analytical_expression -282.43 -8.972e-2 5822 113.08 # Blount 1977; Templeton, 1960
+	-Vm 52.9
+Arcanite
+	K2SO4 = SO4-2 + 2 K+
+	log_k -1.776; -delta_h 5 kcal
+	-analytical_expression 674.142 0.30423 -18037 -280.236 0 -1.44055e-4 # ref. 3
+	# Note, the Linke and Seidell data may give subsaturation in other xpt's, SI = -0.06
+	-Vm 65.5
+Mirabilite
+	Na2SO4:10H2O = SO4-2 + 2 Na+ + 10 H2O
+	-analytical_expression -301.9326 -0.16232 0 141.078 # ref. 3
+	Vm 216
+Thenardite
+	Na2SO4 = 2 Na+ + SO4-2
+	-analytical_expression 57.185 8.6024e-2 0 -30.8341 0 -7.6905e-5 # ref. 3
+	-Vm 52.9
+Epsomite
+	MgSO4:7H2O = Mg+2 + SO4-2 + 7 H2O
+	log_k -1.74; -delta_h 10.57 kJ
+	-analytical_expression -3.59 6.21e-3
+	Vm 147
+Hexahydrite
+	MgSO4:6H2O = Mg+2 + SO4-2 + 6 H2O
+	log_k -1.57; -delta_h 2.35 kJ
+	-analytical_expression -1.978 1.38e-3
+	Vm 132
+Kieserite
+	MgSO4:H2O = Mg+2 + SO4-2 + H2O
+	log_k -1.16; -delta_h 9.22 kJ
+	-analytical_expression 29.485 -5.07e-2 0 -2.662 -7.95e5
+	Vm 53.8
+Hydroxyapatite
+	Ca5(PO4)3OH + 4 H+ = H2O + 3 HPO4-2 + 5 Ca+2
+	-log_k -3.421
+	-delta_h -36.155 kcal
+	-Vm 128.9
+Fluorite
+	CaF2 = Ca+2 + 2 F-
+	-log_k -10.6
+	-delta_h 4.69 kcal
+	-analytic 66.348 0 -4298.2 -25.271
+	-Vm 15.7
+SiO2(a)
+	SiO2 + 2 H2O = H4SiO4
+	-log_k -2.71
+	-delta_h 3.34 kcal
+	-analytic -0.26 0 -731
+Chalcedony
+	SiO2 + 2 H2O = H4SiO4
+	-log_k -3.55
+	-delta_h 4.72 kcal
+	-analytic -0.09 0 -1032
+	-Vm 23.1
+Quartz
+	SiO2 + 2 H2O = H4SiO4
+	-log_k -3.98
+	-delta_h 5.99 kcal
+	-analytic 0.41 0 -1309
+	-Vm 22.67
+Gibbsite
+	Al(OH)3 + 3 H+ = Al+3 + 3 H2O
+	-log_k 8.11
+	-delta_h -22.8 kcal
+	-Vm 32.22
+Al(OH)3(a)
+	Al(OH)3 + 3 H+ = Al+3 + 3 H2O
+	-log_k 10.8
+	-delta_h -26.5 kcal
+Kaolinite
+	Al2Si2O5(OH)4 + 6 H+ = H2O + 2 H4SiO4 + 2 Al+3
+	-log_k 7.435
+	-delta_h -35.3 kcal
+	-Vm 99.35
+Albite
+	NaAlSi3O8 + 8 H2O = Na+ + Al(OH)4- + 3 H4SiO4
+	-log_k -18.002
+	-delta_h 25.896 kcal
+	-Vm 101.31
+Anorthite
+	CaAl2Si2O8 + 8 H2O = Ca+2 + 2 Al(OH)4- + 2 H4SiO4
+	-log_k -19.714
+	-delta_h 11.58 kcal
+	-Vm 105.05
+K-feldspar
+	KAlSi3O8 + 8 H2O = K+ + Al(OH)4- + 3 H4SiO4
+	-log_k -20.573
+	-delta_h 30.82 kcal
+	-Vm 108.15
+K-mica
+	KAl3Si3O10(OH)2 + 10 H+ = K+ + 3 Al+3 + 3 H4SiO4
+	-log_k 12.703
+	-delta_h -59.376 kcal
+Chlorite(14A)
+	Mg5Al2Si3O10(OH)8 + 16 H+ = 5 Mg+2 + 2 Al+3 + 3 H4SiO4 + 6 H2O
+	-log_k 68.38
+	-delta_h -151.494 kcal
+Ca-Montmorillonite
+	Ca0.165Al2.33Si3.67O10(OH)2 + 12 H2O = 0.165 Ca+2 + 2.33 Al(OH)4- + 3.67 H4SiO4 + 2 H+
+	-log_k -45.027
+	-delta_h 58.373 kcal
+	-Vm 156.16
+Talc
+	Mg3Si4O10(OH)2 + 4 H2O + 6 H+ = 3 Mg+2 + 4 H4SiO4
+	-log_k 21.399
+	-delta_h -46.352 kcal
+	-Vm 68.34
+Illite
+	K0.6Mg0.25Al2.3Si3.5O10(OH)2 + 11.2 H2O = 0.6 K+ + 0.25 Mg+2 + 2.3 Al(OH)4- + 3.5 H4SiO4 + 1.2 H+
+	-log_k -40.267
+	-delta_h 54.684 kcal
+	-Vm 141.48
+Chrysotile
+	Mg3Si2O5(OH)4 + 6 H+ = H2O + 2 H4SiO4 + 3 Mg+2
+	-log_k 32.2
+	-delta_h -46.8 kcal
+	-analytic 13.248 0 10217.1 -6.1894
+	-Vm 106.5808 # 277.11/2.60
+Sepiolite
+	Mg2Si3O7.5OH:3H2O + 4 H+ + 0.5 H2O = 2 Mg+2 + 3 H4SiO4
+	-log_k 15.76
+	-delta_h -10.7 kcal
+	-Vm 143.765
+Sepiolite(d)
+	Mg2Si3O7.5OH:3H2O + 4 H+ + 0.5 H2O = 2 Mg+2 + 3 H4SiO4
+	-log_k 18.66
+Hematite
+	Fe2O3 + 6 H+ = 2 Fe+3 + 3 H2O
+	-log_k -4.008
+	-delta_h -30.845 kcal
+	-Vm 30.39
+Goethite
+	FeOOH + 3 H+ = Fe+3 + 2 H2O
+	-log_k -1
+	-delta_h -14.48 kcal
+	-Vm 20.84
+Fe(OH)3(a)
+	Fe(OH)3 + 3 H+ = Fe+3 + 3 H2O
+	-log_k 4.891
+Pyrite
+	FeS2 + 2 H+ + 2 e- = Fe+2 + 2 HS-
+	-log_k -18.479
+	-delta_h 11.3 kcal
+	-Vm 23.48
+FeS(ppt)
+	FeS + H+ = Fe+2 + HS-
+	-log_k -3.915
+Mackinawite
+	FeS + H+ = Fe+2 + HS-
+	-log_k -4.648
+	-Vm 20.45
+Sulfur
+	S + 2 H+ + 2 e- = H2S
+	-log_k 4.882
+	-delta_h -9.5 kca
+Vivianite
+	Fe3(PO4)2:8H2O = 3 Fe+2 + 2 PO4-3 + 8 H2O
+	-log_k -36
+Pyrolusite # H2O added for surface calc's
+	MnO2:H2O + 4 H+ + 2 e- = Mn+2 + 3 H2O
+	-log_k 41.38
+	-delta_h -65.11 kcal
+Hausmannite
+	Mn3O4 + 8 H+ + 2 e- = 3 Mn+2 + 4 H2O
+	-log_k 61.03
+	-delta_h -100.64 kcal
+Manganite
+	MnOOH + 3 H+ + e- = Mn+2 + 2 H2O
+	-log_k 25.34
+Pyrochroite
+	Mn(OH)2 + 2 H+ = Mn+2 + 2 H2O
+	-log_k 15.2
+Halite
+	NaCl = Cl- + Na+
+	log_k 1.57
+	-delta_h 1.37
+	#-analytic -713.4616   -.1201241   37302.21    262.4583    -2106915.
+	-Vm 27.1
+Sylvite
+	KCl = K+ + Cl-
+	log_k 0.9
+	-delta_h 8.5
+	# -analytic	3.984	0.0   -919.55
+	Vm 37.5
+# Gases...
+CO2(g)
+	CO2 = CO2
+	-log_k -1.468
+	-delta_h -4.776 kcal
+	-analytic 10.5624 -2.3547e-2 -3972.8 0 5.8746e5 1.9194e-5
+	-T_c 304.2 # critical T, K
+	-P_c 72.86 # critical P, atm
+	-Omega 0.225 # acentric factor
+H2O(g)
+	H2O = H2O
+	-log_k 1.506; delta_h -44.03 kJ
+	-T_c 647.3; -P_c 217.6; -Omega 0.344
+	-analytic -16.5066 -2.0013E-3 2710.7 3.7646 0 2.24E-6
+O2(g)
+	O2 = O2
+	-log_k -2.8983
+	-analytic -7.5001 7.8981e-3 0 0 2.0027e5
+	-T_c 154.6; -P_c 49.8; -Omega 0.021
+H2(g)
+	H2 = H2
+	-log_k -3.105
+	-delta_h -4.184 kJ
+	-analytic -9.3114 4.6473e-3 -49.335 1.4341 1.2815e5
+	-T_c 33.2; -P_c 12.8; -Omega -0.225
+N2(g)
+	N2 = N2
+	-log_k -3.1864
+	-analytic -58.453 1.818e-3 3199 17.909 -27460
+	-T_c 126.2; -P_c 33.5; -Omega 0.039
+H2S(g)
+	H2S = H+ + HS-
+	log_k -7.93
+	-delta_h 9.1
+	-analytic -45.07 -0.02418 0 17.9205 # H2S solubilities, 0 - 300°C, 1 - 987 atm, Jiang et al., 2020, CG 555, 119816
+	-T_c 373.2; -P_c 88.2; -Omega 0.1
+CH4(g)
+	CH4 = CH4
+	-log_k -2.8
+	-analytic 10.44 -7.65e-3 -6669 0 1.014e6 # CH4 solubilities 25 - 100°C
+	-T_c 190.6; -P_c 45.4; -Omega 0.008
+# begin modification stimela.dat 
+# uncommented Amm definitions 
+Amm(g)
+	Amm = Amm
+	-log_k 1.7966
+	-analytic -18.758 3.367e-4 2.5113e3 4.8619 39.192
+	-T_c 405.6; -P_c 111.3; -Omega 0.25
+# end modification stimela.dat 
+NH3(g)
+	NH3 = NH3
+	-log_k 1.7966
+	-analytic -18.758 3.367e-4 2.5113e3 4.8619 39.192
+	-T_c 405.6; -P_c 111.3; -Omega 0.25
+# redox-uncoupled gases
+Oxg(g)
+	Oxg = Oxg
+	-analytic -7.5001 7.8981e-3 0 0 2.0027e5
+	-T_c 154.6; -P_c 49.8; -Omega 0.021
+Hdg(g)
+	Hdg = Hdg
+	-analytic -9.3114 4.6473e-3 -49.335 1.4341 1.2815e5
+	-T_c 33.2; -P_c 12.8; -Omega -0.225
+Ntg(g)
+	Ntg = Ntg
+	-analytic -58.453 1.818e-3 3199 17.909 -27460
+	T_c 126.2; -P_c 33.5; -Omega 0.039
+Mtg(g)
+	Mtg = Mtg
+	-log_k -2.8
+	-analytic 10.44 -7.65e-3 -6669 0 1.014e6 # CH4 solubilities 25 - 100°C
+	-T_c 190.6; -P_c 45.4; -Omega 0.008
+H2Sg(g)
+	H2Sg = H+ + HSg-
+	log_k -7.93
+	-delta_h 9.1
+	-analytic -45.07 -0.02418 0 17.9205 # H2S solubilities, 0 - 300°C, 1 - 987 atm, Jiang et al., 2020, CG 555, 119816
+	-T_c 373.2; -P_c 88.2; -Omega 0.1
+# begin modification stimela.dat 
+# uniform notation of elements in redox-uncoupled gases
+[N-3]H3(g)
+	[N-3]H3 = [N-3]H3
+	-log_k 1.7966
+	-analytic -18.758 3.367e-4 2.5113e3 4.8619 39.192
+	-T_c 405.6; -P_c 111.3; -Omega 0.25
+[C-4]H4(g)
+	[C-4]H4 = [C-4]H4
+	-log_k -2.8
+	-analytic 10.44 -7.65e-3 -6669 0 1.014e6 # CH4 solubilities 25 - 100°C
+	-T_c 190.6; -P_c 45.4; -Omega 0.008
+H2[S-2](g)
+	H2[S-2]  =  H+ + H[S-2]-
+	log_k -7.93
+	-delta_h 9.1
+	-analytic -45.07 -0.02418 0 17.9205 # H2S solubilities, 0 - 300°C, 1 - 987 atm, Jiang et al., 2020, CG 555, 119816
+	-T_c 373.2; -P_c 88.2; -Omega 0.1
+# end modification stimela.dat
+Melanterite
+	FeSO4:7H2O = 7 H2O + Fe+2 + SO4-2
+	-log_k -2.209
+	-delta_h 4.91 kcal
+	-analytic 1.447 -0.004153 0 0 -214949
+Alunite
+	KAl3(SO4)2(OH)6 + 6 H+ = K+ + 3 Al+3 + 2 SO4-2 + 6 H2O
+	-log_k -1.4
+	-delta_h -50.25 kcal
+Jarosite-K
+	KFe3(SO4)2(OH)6 + 6 H+ = 3 Fe+3 + 6 H2O + K+ + 2 SO4-2
+	-log_k -9.21
+	-delta_h -31.28 kcal
+Zn(OH)2(e)
+	Zn(OH)2 + 2 H+ = Zn+2 + 2 H2O
+	-log_k 11.5
+Smithsonite
+	ZnCO3 = Zn+2 + CO3-2
+	-log_k -10
+	-delta_h -4.36 kcal
+Sphalerite
+	ZnS + H+ = Zn+2 + HS-
+	-log_k -11.618
+	-delta_h 8.25 kcal
+Willemite 289
+	Zn2SiO4 + 4 H+ = 2 Zn+2 + H4SiO4
+	-log_k 15.33
+	-delta_h -33.37 kcal
+Cd(OH)2
+	Cd(OH)2 + 2 H+ = Cd+2 + 2 H2O
+	-log_k 13.65
+Otavite 315
+	CdCO3 = Cd+2 + CO3-2
+	-log_k -12.1
+	-delta_h -0.019 kcal
+CdSiO3 328
+	CdSiO3 + H2O + 2 H+ = Cd+2 + H4SiO4
+	-log_k 9.06
+	-delta_h -16.63 kcal
+CdSO4 329
+	CdSO4 = Cd+2 + SO4-2
+	-log_k -0.1
+	-delta_h -14.74 kcal
+Cerussite 365
+	PbCO3 = Pb+2 + CO3-2
+	-log_k -13.13
+	-delta_h 4.86 kcal
+Anglesite 384
+	PbSO4 = Pb+2 + SO4-2
+	-log_k -7.79
+	-delta_h 2.15 kcal
+Pb(OH)2 389
+	Pb(OH)2 + 2 H+ = Pb+2 + 2 H2O
+	-log_k 8.15
+	-delta_h -13.99 kcal
+GAS_BINARY_PARAMETERS
+H2O(g)  CO2(g)           0.19
+H2O(g)  H2S(g)           0.19
+H2O(g)  H2Sg(g)          0.19
+H2O(g)  CH4(g)           0.49
+H2O(g)  Mtg(g)           0.49
+H2O(g)  Methane(g)       0.49
+H2O(g)  N2(g)            0.49
+H2O(g)  Ntg(g)           0.49
+H2O(g)  Ethane(g)        0.49
+H2O(g)  Propane(g)       0.55
+# begin modification stimela.dat 
+# define for added redox-uncoupled gases 
+H2O(g)  H2[S-2](g)       0.19
+H2O(g)  [C-4]H4(g)       0.49
+# end modification stimela.dat
+
+EXCHANGE_MASTER_SPECIES
+	X X-
+EXCHANGE_SPECIES
+	X- = X-
+	-log_k 0
+
+	Na+ + X- = NaX
+	-log_k 0
+	-gamma 4.08 0.082
+
+	K+ + X- = KX
+	-log_k 0.7
+	-gamma 3.5 0.015
+	-delta_h -4.3 # Jardine & Sparks, 1984
+
+	Li+ + X- = LiX
+	-log_k -0.08
+	-gamma 6 0
+	-delta_h 1.4 # Merriam & Thomas, 1956
+
+# !!!!!
+#	  H+ + X- = HX
+#	  -log_k  1.0
+#	  -gamma  9.0	0
+
+# begin modification stimela.dat 
+# uncommented Amm definitions 
+	AmmH+ + X- = AmmHX
+	-log_k 0.6
+	-gamma 2.5 0
+	-delta_h -2.4 # Laudelout et al., 1968
+# definition [N-3]H4X 
+	-log_k 0.6
+	-gamma 2.5 0
+	-delta_h -2.4 # Laudelout et al., 1968
+# end modification stimela.dat
+	NH4+ + X- = NH4X
+	-log_k 0.6
+	-gamma 2.5 0
+	-delta_h -2.4 # Laudelout et al., 1968
+
+	Ca+2 + 2 X- = CaX2
+	-log_k 0.8
+	-gamma 5 0.165
+	-delta_h 7.2 # Van Bladel & Gheyl, 1980
+
+	Mg+2 + 2 X- = MgX2
+	-log_k 0.6
+	-gamma 5.5 0.2
+	-delta_h 7.4 # Laudelout et al., 1968
+
+	Sr+2 + 2 X- = SrX2
+	-log_k 0.91
+	-gamma 5.26 0.121
+	-delta_h 5.5 # Laudelout et al., 1968
+
+	Ba+2 + 2 X- = BaX2
+	-log_k 0.91
+	-gamma 4 0.153
+	-delta_h 4.5 # Laudelout et al., 1968
+
+	Mn+2 + 2 X- = MnX2
+	-log_k 0.52
+	-gamma 6 0
+
+	Fe+2 + 2 X- = FeX2
+	-log_k 0.44
+	-gamma 6 0
+
+	Cu+2 + 2 X- = CuX2
+	-log_k 0.6
+	-gamma 6 0
+
+	Zn+2 + 2 X- = ZnX2
+	-log_k 0.8
+	-gamma 5 0
+
+	Cd+2 + 2 X- = CdX2
+	-log_k 0.8
+	-gamma 0 0
+
+	Pb+2 + 2 X- = PbX2
+	-log_k 1.05
+	-gamma 0 0
+
+	Al+3 + 3 X- = AlX3
+	-log_k 0.41
+	-gamma 9 0
+
+	AlOH+2 + 2 X- = AlOHX2
+	-log_k 0.89
+	-gamma 0 0
+
+SURFACE_MASTER_SPECIES
+	Hfo_s Hfo_sOH
+	Hfo_w Hfo_wOH
+SURFACE_SPECIES
+# All surface data from
+# Dzombak and Morel, 1990
+#
+#
+# Acid-base data from table 5.7
+#
+# strong binding site--Hfo_s,
+
+	Hfo_sOH = Hfo_sOH
+	-log_k 0
+
+	Hfo_sOH + H+ = Hfo_sOH2+
+	-log_k 7.29 # = pKa1,int
+
+	Hfo_sOH = Hfo_sO- + H+
+	-log_k -8.93 # = -pKa2,int
+
+# weak binding site--Hfo_w
+
+	Hfo_wOH = Hfo_wOH
+	-log_k 0
+
+	Hfo_wOH + H+ = Hfo_wOH2+
+	-log_k 7.29 # = pKa1,int
+
+	Hfo_wOH = Hfo_wO- + H+
+	-log_k -8.93 # = -pKa2,int
+###############################################
+# CATIONS #
+###############################################
+#
+# Cations from table 10.1 or 10.5
+#
+# Calcium
+	Hfo_sOH + Ca+2 = Hfo_sOHCa+2
+	-log_k 4.97
+
+	Hfo_wOH + Ca+2 = Hfo_wOCa+ + H+
+	-log_k -5.85
+# Strontium
+	Hfo_sOH + Sr+2 = Hfo_sOHSr+2
+	-log_k 5.01
+
+	Hfo_wOH + Sr+2 = Hfo_wOSr+ + H+
+	-log_k -6.58
+
+	Hfo_wOH + Sr+2 + H2O = Hfo_wOSrOH + 2 H+
+	-log_k -17.6
+# Barium
+	Hfo_sOH + Ba+2 = Hfo_sOHBa+2
+	-log_k 5.46
+
+	Hfo_wOH + Ba+2 = Hfo_wOBa+ + H+
+	-log_k -7.2 # table 10.5
+#
+# Cations from table 10.2
+#
+# Cadmium
+	Hfo_sOH + Cd+2 = Hfo_sOCd+ + H+
+	-log_k 0.47
+
+	Hfo_wOH + Cd+2 = Hfo_wOCd+ + H+
+	-log_k -2.91
+# Zinc
+	Hfo_sOH + Zn+2 = Hfo_sOZn+ + H+
+	-log_k 0.99
+
+	Hfo_wOH + Zn+2 = Hfo_wOZn+ + H+
+	-log_k -1.99
+# Copper
+	Hfo_sOH + Cu+2 = Hfo_sOCu+ + H+
+	-log_k 2.89
+
+	Hfo_wOH + Cu+2 = Hfo_wOCu+ + H+
+	-log_k 0.6 # table 10.5
+# Lead
+	Hfo_sOH + Pb+2 = Hfo_sOPb+ + H+
+	-log_k 4.65
+
+	Hfo_wOH + Pb+2 = Hfo_wOPb+ + H+
+	-log_k 0.3 # table 10.5
+#
+# Derived constants table 10.5
+#
+# Magnesium
+	Hfo_wOH + Mg+2 = Hfo_wOMg+ + H+
+	-log_k -4.6
+# Manganese
+	Hfo_sOH + Mn+2 = Hfo_sOMn+ + H+
+	-log_k -0.4 # table 10.5
+
+	Hfo_wOH + Mn+2 = Hfo_wOMn+ + H+
+	-log_k -3.5 # table 10.5
+# Iron, strong site: Appelo, Van der Weiden, Tournassat & Charlet, EST 36, 3096
+	Hfo_sOH + Fe+2 = Hfo_sOFe+ + H+
+	-log_k -0.95
+# Iron, weak site: Liger et al., GCA 63, 2939, re-optimized for D&M
+	Hfo_wOH + Fe+2 = Hfo_wOFe+ + H+
+	-log_k -2.98
+
+	Hfo_wOH + Fe+2 + H2O = Hfo_wOFeOH + 2 H+
+	-log_k -11.55
+###############################################
+# ANIONS #
+###############################################
+#
+# Anions from table 10.6
+#
+# Phosphate
+	Hfo_wOH + PO4-3 + 3 H+ = Hfo_wH2PO4 + H2O
+	-log_k 31.29
+
+	Hfo_wOH + PO4-3 + 2 H+ = Hfo_wHPO4- + H2O
+	-log_k 25.39
+
+	Hfo_wOH + PO4-3 + H+ = Hfo_wPO4-2 + H2O
+	-log_k 17.72
+#
+# Anions from table 10.7
+#
+# Borate
+	Hfo_wOH + H3BO3 = Hfo_wH2BO3 + H2O
+	-log_k 0.62
+#
+# Anions from table 10.8
+#
+# Sulfate
+	Hfo_wOH + SO4-2 + H+ = Hfo_wSO4- + H2O
+	-log_k 7.78
+
+	Hfo_wOH + SO4-2 = Hfo_wOHSO4-2
+	-log_k 0.79
+#
+# Derived constants table 10.10
+#
+	Hfo_wOH + F- + H+ = Hfo_wF + H2O
+	-log_k 8.7
+
+	Hfo_wOH + F- = Hfo_wOHF-
+	-log_k 1.6
+#
+# Carbonate: Van Geen et al., 1994 reoptimized for D&M model
+#
+	Hfo_wOH + CO3-2 + H+ = Hfo_wCO3- + H2O
+	-log_k 12.56
+
+	Hfo_wOH + CO3-2 + 2 H+ = Hfo_wHCO3 + H2O
+	-log_k 20.62
+#
+# Silicate: Swedlund, P.J. and Webster, J.G., 1999. Water Research 33, 3413-3422.
+#
+	Hfo_wOH + H4SiO4 = Hfo_wH3SiO4 + H2O	; log_K 4.28
+	Hfo_wOH + H4SiO4 = Hfo_wH2SiO4- + H+ + H2O; log_K -3.22
+	Hfo_wOH + H4SiO4 = Hfo_wHSiO4-2 + 2 H+ + H2O; log_K -11.69
+
+MEAN_GAMMAS
+CaCl2    Ca+2  1  Cl-    2
+CaSO4    Ca+2  1  SO4-2  1
+CaCO3    Ca+2  1  CO3-2  1
+Ca(OH)2  Ca+2  1  OH-    2
+MgCl2    Mg+2  1  Cl-    2
+MgSO4    Mg+2  1  SO4-2  1
+MgCO3    Mg+2  1  CO3-2  1
+Mg(OH)2  Mg+2  1  OH-    2
+NaCl     Na+   1  Cl-    1
+Na2SO4   Na+   2  SO4-2  1
+NaHCO3   Na+   1  HCO3-  1
+Na2CO3   Na+   2  CO3-2  1
+NaOH     Na+   1  OH-    1
+KCl      K+    1  Cl-    1
+K2SO4    K+    2  SO4-2  1
+HCO3     K+    1  HCO3-  1
+K2CO3    K+    2  CO3-2  1
+KOH      K+    1  OH-    1
+HCl      H+    1  Cl-    1
+H2SO4    H+    2  SO4-2  1
+HBr      H+    1  Br-    1
+
+RATES
+
+###########
+#Quartz
+###########
+#
+#######
+# Example of quartz kinetic rates block:
+#	  KINETICS
+#	  Quartz
+#		  -m0  158.8	 # 90 % Qu
+#		  -parms 0.146  1.5
+#		  -step 3.1536e8 in 10
+#		  -tol 1e-12
+
+Quartz
+  -start
+1 REM Specific rate k from Rimstidt and Barnes, 1980, GCA 44,1683
+2 REM k = 10^-13.7 mol/m2/s (25 C), Ea = 90 kJ/mol
+3 REM sp. rate * parm(2) due to salts (Dove and Rimstidt, MSA Rev. 29, 259)
+4 REM PARM(1) = Specific area of Quartz, m^2/mol Quartz
+5 REM PARM(2) = salt correction: (1 + 1.5 * c_Na (mM)), < 35
+
+10 dif_temp = 1/TK - 1/298
+20 pk_w = 13.7 + 4700.4 * dif_temp
+40 moles = PARM(1) * M0 * PARM(2) * (M/M0)^0.67 * 10^-pk_w * (1 - SR("Quartz"))
+#			  Integrate...
+50 SAVE moles * TIME
+  -end
+
+###########
+#K-feldspar
+###########
+#
+# Sverdrup and Warfvinge, 1995, Estimating field weathering rates
+# using laboratory kinetics: Reviews in mineralogy and geochemistry,
+# vol. 31, p. 485-541.
+#
+# As described in:
+# Appelo and Postma, 2005, Geochemistry, groundwater
+# and pollution, 2nd Edition: A.A. Balkema Publishers,
+# p. 162-163 and 395-399.
+#
+# Assume soil is 10% K-feldspar by mass in 1 mm spheres (radius 0.05 mm)
+# Assume density of rock and Kspar is 2600 kg/m^3 = 2.6 kg/L
+# GFW Kspar 0.278 kg/mol
+#
+# Moles of Kspar per liter pore space calculation:
+#   Mass of rock per liter pore space = 0.7*2.6/0.3	  = 6.07	kg rock/L pore space
+#   Mass of Kspar per liter pore space 6.07x0.1	   = 0.607    kg Kspar/L pore space
+#   Moles of Kspar per liter pore space 0.607/0.278	  = 2.18	mol Kspar/L pore space
+#
+# Specific area calculation:
+#   Volume of sphere 4/3 x pi x r^3			  = 5.24e-13 m^3 Kspar/sphere
+#   Mass of sphere 2600 x 5.24e-13			= 1.36e-9  kg Kspar/sphere
+#   Moles of Kspar in sphere 1.36e-9/0.278		= 4.90e-9  mol Kspar/sphere
+#   Surface area of one sphere 4 x pi x r^2		  = 3.14e-8  m^2/sphere
+#   Specific area of K-feldspar in sphere 3.14e-8/4.90e-9 = 6.41 m^2/mol Kspar
+#
+#
+# Example of KINETICS data block for K-feldspar rate:
+#	  KINETICS 1
+#	  K-feldspar
+#		  -m0 2.18	    # 10% Kspar, 0.1 mm cubes
+#		  -m  2.18	    # Moles per L pore space
+#		  -parms 6.41  0.1    # m^2/mol Kspar, fraction adjusts lab rate to field rate
+#		  -time 1.5 year in 40
+
+K-feldspar
+ -start
+1 REM Sverdrup and Warfvinge, 1995, mol m^-2 s^-1
+2 REM PARM(1) = Specific area of Kspar m^2/mol Kspar
+3 REM PARM(2) = Adjusts lab rate to field rate
+4 REM temp corr: from A&P, p. 162: E (kJ/mol) / R / 2.303 = H in H*(1/T-1/281)
+5 REM K-Feldspar parameters
+10 DATA 11.7, 0.5, 4e-6, 0.4, 500e-6, 0.15, 14.5, 0.14, 0.15, 13.1, 0.3
+20 RESTORE 10
+30 READ pK_H, n_H, lim_Al, x_Al, lim_BC, x_BC, pK_H2O, z_Al, z_BC, pK_OH, o_OH
+40 DATA 3500, 2000, 2500, 2000
+50 RESTORE 40
+60 READ e_H, e_H2O, e_OH, e_CO2
+70 pk_CO2 = 13
+80 n_CO2 = 0.6
+100 REM Generic rate follows
+110 dif_temp = 1/TK - 1/281
+120 BC = ACT("Na+") + ACT("K+") + ACT("Mg+2") + ACT("Ca+2")
+130 REM rate by H+
+140 pk_H = pk_H + e_H * dif_temp
+150 rate_H = 10^-pk_H * ACT("H+")^n_H / ((1 + ACT("Al+3") / lim_Al)^x_Al * (1 + BC / lim_BC)^x_BC)
+160 REM rate by hydrolysis
+170 pk_H2O = pk_H2O + e_H2O * dif_temp
+180 rate_H2O = 10^-pk_H2O / ((1 + ACT("Al+3") / lim_Al)^z_Al * (1 + BC / lim_BC)^z_BC)
+190 REM rate by OH-
+200 pk_OH = pk_OH + e_OH * dif_temp
+210 rate_OH = 10^-pk_OH * ACT("OH-")^o_OH
+220 REM rate by CO2
+230 pk_CO2 = pk_CO2 + e_CO2 * dif_temp
+240 rate_CO2 = 10^-pk_CO2 * (SR("CO2(g)"))^n_CO2
+250 rate = rate_H + rate_H2O + rate_OH + rate_CO2
+260 area = PARM(1) * M0 *(M/M0)^0.67
+270 rate = PARM(2) * area * rate * (1-SR("K-feldspar"))
+280 moles = rate * TIME
+290 SAVE moles
+ -end
+
+
+###########
+#Albite
+###########
+#
+# Sverdrup and Warfvinge, 1995, Estimating field weathering rates
+# using laboratory kinetics: Reviews in mineralogy and geochemistry,
+# vol. 31, p. 485-541.
+#
+# As described in:
+# Appelo and Postma, 2005, Geochemistry, groundwater
+# and pollution, 2nd Edition: A.A. Balkema Publishers,
+# p. 162-163 and 395-399.
+#
+# Example of KINETICS data block for Albite rate:
+#	  KINETICS 1
+#	  Albite
+#		  -m0 0.46	    # 2% Albite, 0.1 mm cubes
+#		  -m  0.46	    # Moles per L pore space
+#		  -parms 6.04  0.1    # m^2/mol Albite, fraction adjusts lab rate to field rate
+#		  -time 1.5 year in 40
+#
+# Assume soil is 2% Albite by mass in 1 mm spheres (radius 0.05 mm)
+# Assume density of rock and Albite is 2600 kg/m^3 = 2.6 kg/L
+# GFW Albite 0.262 kg/mol
+#
+# Moles of Albite per liter pore space calculation:
+#   Mass of rock per liter pore space = 0.7*2.6/0.3	  = 6.07	kg rock/L pore space
+#   Mass of Albite per liter pore space 6.07x0.02	 = 0.121    kg Albite/L pore space
+#   Moles of Albite per liter pore space 0.607/0.262	 = 0.46	mol Albite/L pore space
+#
+# Specific area calculation:
+#   Volume of sphere 4/3 x pi x r^3			  = 5.24e-13 m^3 Albite/sphere
+#   Mass of sphere 2600 x 5.24e-13			= 1.36e-9  kg Albite/sphere
+#   Moles of Albite in sphere 1.36e-9/0.262		  = 5.20e-9  mol Albite/sphere
+#   Surface area of one sphere 4 x pi x r^2		  = 3.14e-8  m^2/sphere
+#   Specific area of Albite in sphere 3.14e-8/5.20e-9	= 6.04 m^2/mol Albite
+
+Albite
+ -start
+1 REM Sverdrup and Warfvinge, 1995, mol m^-2 s^-1
+2 REM PARM(1) = Specific area of Albite m^2/mol Albite
+3 REM PARM(2) = Adjusts lab rate to field rate
+4 REM temp corr: from A&P, p. 162 E (kJ/mol) / R / 2.303 = H in H*(1/T-1/281)
+5 REM Albite parameters
+10 DATA 11.5, 0.5, 4e-6, 0.4, 500e-6, 0.2, 13.7, 0.14, 0.15, 11.8, 0.3
+20 RESTORE 10
+30 READ pK_H, n_H, lim_Al, x_Al, lim_BC, x_BC, pK_H2O, z_Al, z_BC, pK_OH, o_OH
+40 DATA 3500, 2000, 2500, 2000
+50 RESTORE 40
+60 READ e_H, e_H2O, e_OH, e_CO2
+70 pk_CO2 = 13
+80 n_CO2 = 0.6
+100 REM Generic rate follows
+110 dif_temp = 1/TK - 1/281
+120 BC = ACT("Na+") + ACT("K+") + ACT("Mg+2") + ACT("Ca+2")
+130 REM rate by H+
+140 pk_H = pk_H + e_H * dif_temp
+150 rate_H = 10^-pk_H * ACT("H+")^n_H / ((1 + ACT("Al+3") / lim_Al)^x_Al * (1 + BC / lim_BC)^x_BC)
+160 REM rate by hydrolysis
+170 pk_H2O = pk_H2O + e_H2O * dif_temp
+180 rate_H2O = 10^-pk_H2O / ((1 + ACT("Al+3") / lim_Al)^z_Al * (1 + BC / lim_BC)^z_BC)
+190 REM rate by OH-
+200 pk_OH = pk_OH + e_OH * dif_temp
+210 rate_OH = 10^-pk_OH * ACT("OH-")^o_OH
+220 REM rate by CO2
+230 pk_CO2 = pk_CO2 + e_CO2 * dif_temp
+240 rate_CO2 = 10^-pk_CO2 * (SR("CO2(g)"))^n_CO2
+250 rate = rate_H + rate_H2O + rate_OH + rate_CO2
+260 area = PARM(1) * M0 *(M/M0)^0.67
+270 rate = PARM(2) * area * rate * (1-SR("Albite"))
+280 moles = rate * TIME
+290 SAVE moles
+ -end
+
+########
+#Calcite
+########
+# Example of KINETICS data block for calcite rate,
+#   in mmol/cm2/s, Plummer et al., 1978, AJS 278, 179; Appelo et al., AG 13, 257
+# KINETICS 1
+# Calcite
+# -tol   1e-8
+# -m0    3.e-3
+# -m	3.e-3
+# -parms 1.67e5   0.6  # cm^2/mol calcite, exp factor
+# -time  1 day
+
+Calcite
+   -start
+1 REM PARM(1) = specific surface area of calcite, cm^2/mol calcite
+2 REM PARM(2) = exponent for M/M0
+
+10 si_cc = SI("Calcite")
+20 IF (M <= 0 and si_cc < 0) THEN GOTO 200
+30 k1 = 10^(0.198 - 444 / TK )
+40 k2 = 10^(2.84 - 2177 /TK )
+50 IF TC <= 25 THEN k3 = 10^(-5.86 - 317 / TK)
+60 IF TC > 25 THEN k3 = 10^(-1.1 - 1737 / TK )
+80 IF M0 > 0 THEN area = PARM(1)*M0*(M/M0)^PARM(2) ELSE area = PARM(1)*M
+110 rate = area * (k1 * ACT("H+") + k2 * ACT("CO2") + k3 * ACT("H2O"))
+120 rate = rate * (1 - 10^(2/3*si_cc))
+130 moles = rate * 0.001 * TIME # convert from mmol to mol
+200 SAVE moles
+   -end
+
+#######
+#Pyrite
+#######
+#
+# Williamson, M.A. and Rimstidt, J.D., 1994,
+# Geochimica et Cosmochimica Acta, v. 58, p. 5443-5454,
+# rate equation is mol m^-2 s^-1.
+#
+# Example of KINETICS data block for pyrite rate:
+#	  KINETICS 1
+#	  Pyrite
+#		  -tol    1e-8
+#		  -m0	5.e-4
+#		  -m	 5.e-4
+#		  -parms  0.3	0.67	.5	 -0.11
+#		  -time 1 day in 10
+Pyrite
+  -start
+1 REM Williamson and Rimstidt, 1994
+2 REM PARM(1) = log10(specific area), log10(m^2 per mole pyrite)
+3 REM PARM(2) = exp for (M/M0)
+4 REM PARM(3) = exp for O2
+5 REM PARM(4) = exp for H+
+
+10 REM Dissolution in presence of DO
+20 if (M <= 0) THEN GOTO 200
+30 if (SI("Pyrite") >= 0) THEN GOTO 200
+40 log_rate = -8.19 + PARM(3)*LM("O2") + PARM(4)*LM("H+")
+50 log_area = PARM(1) + LOG10(M0) + PARM(2)*LOG10(M/M0)
+60 moles = 10^(log_area + log_rate) * TIME
+200 SAVE moles
+  -end
+
+##########
+#Organic_C
+##########
+#
+# Example of KINETICS data block for SOC (sediment organic carbon):
+#	  KINETICS 1
+#	  Organic_C
+#		  -formula C
+#		  -tol    1e-8
+#		  -m	 5e-3   # SOC in mol
+#		  -time 30 year in 15
+Organic_C
+ -start
+1 REM Additive Monod kinetics for SOC (sediment organic carbon)
+2 REM Electron acceptors: O2, NO3, and SO4
+
+10 if (M <= 0) THEN GOTO 200
+20 mO2 = MOL("O2")
+30 mNO3 = TOT("N(5)")
+40 mSO4 = TOT("S(6)")
+50 k_O2 = 1.57e-9 # 1/sec
+60 k_NO3 = 1.67e-11 # 1/sec
+70 k_SO4 = 1.e-13 # 1/sec
+80 rate = k_O2 * mO2/(2.94e-4 + mO2)
+90 rate = rate + k_NO3 * mNO3/(1.55e-4 + mNO3)
+100 rate = rate + k_SO4 * mSO4/(1.e-4 + mSO4)
+110 moles = rate * M * (M/M0) * TIME
+200 SAVE moles
+ -end
+
+###########
+#Pyrolusite
+###########
+#
+# Postma, D. and Appelo, C.A.J., 2000, GCA, vol. 64, pp. 1237-1247.
+# Rate equation given as mol L^-1 s^-1
+#
+# Example of KINETICS data block for Pyrolusite
+#	  KINETICS 1-12
+#	  Pyrolusite
+#		  -tol    1.e-7
+#		  -m0	0.1
+#		  -m	 0.1
+#		  -time 0.5 day in 10
+Pyrolusite
+  -start
+10 if (M <= 0) THEN GOTO 200
+20 sr_pl = SR("Pyrolusite")
+30 if (sr_pl > 1) THEN GOTO 100
+40 REM sr_pl <= 1, undersaturated
+50 Fe_t = TOT("Fe(2)")
+60 if Fe_t < 1e-8 then goto 200
+70 moles = 6.98e-5 * Fe_t * (M/M0)^0.67 * TIME * (1 - sr_pl)
+80 GOTO 200
+100 REM sr_pl > 1, supersaturated
+110 moles = 2e-3 * 6.98e-5 * (1 - sr_pl) * TIME
+200 SAVE moles * SOLN_VOL
+  -end
+
+END
+# =============================================================================================
+#(a) means amorphous. (d) means disordered, or less crystalline.
+#(14A) refers to 14 angstrom spacing of clay planes. FeS(ppt),
+#precipitated, indicates an initial precipitate that is less crystalline.
+#Zn(OH)2(e) indicates a specific crystal form, epsilon.
+# =============================================================================================
+# For the reaction aA + bB = cC + dD,
+#   with delta_v = c*Vm(C) + d*Vm(D) - a*Vm(A) - b*Vm(B),
+# PHREEQC adds the pressure term to log_k: -= delta_v * (P - 1) / (2.3RT).
+#   Vm(A) is volume of A, cm3/mol, P is pressure, atm, R is the gas constant, T is Kelvin.
+# Gas-pressures and fugacity coefficients are calculated with Peng-Robinson's EOS.
+#   These binary interaction coefficients from Soreide and Whitson, 1992, FPE 77, 217 are
+#    hard-coded in calc_PR():
+#    kij    CH4    CO2    H2S    N2
+#    H2O    0.49   0.19   0.19   0.49
+#    but are overwritten by the data block GAS_BINARY_PARAMETERS of this file.
+# =============================================================================================
+# The molar volumes of solids are entered with
+# -Vm vm cm3/mol
+#    vm is the molar volume, cm3/mol (default), but dm3/mol and m3/mol are permitted.
+# Data for minerals' vm (= MW (g/mol) / rho (g/cm3)) are defined using rho from
+#   Deer, Howie and Zussman, The rock-forming minerals, Longman.
+#			   --------------------
+# Temperature- and pressure-dependent volumina of aqueous species are calculated with a Redlich-
+#   type equation (cf. Redlich and Meyer, Chem. Rev. 64, 221), from parameters entered with
+#	-Vm a1 a2 a3 a4 W a0 i1 i2 i3 i4
+# The volume (cm3/mol) is
+#    Vm(T, pb, I) = 41.84 * (a1 * 0.1 + a2 * 100 / (2600 + pb)  + a3 / (T - 228) +
+#    a4 * 1e4 / (2600 + pb) / (T - 228) - W * QBrn)
+#   + z^2 / 2 * Av * f(I^0.5)
+#   + (i1 + i2 / (T - 228) + i3 * (T - 228)) * I^i4
+#   Volumina at I = 0 are obtained using supcrt92 formulas (Johnson et al., 1992, CG 18, 899).
+#   41.84 transforms cal/bar/mol into cm3/mol.
+#   pb is pressure in bar.
+#   W * QBrn is the energy of solvation, calculated from W and the pressure dependence of the Born equation,
+#	W is fitted on measured solution densities.
+#   z is charge of the solute species.
+#   Av is the Debye-Hückel limiting slope (DH_AV in PHREEQC basic).
+#   a0 is the ion-size parameter in the extended Debye-Hückel equation:
+#	f(I^0.5) = I^0.5 / (1 + a0 * DH_B * I^0.5),
+#	a0 = -gamma	  x for cations, = 0 for anions.
+# For details, consult ref. 1.
+# =============================================================================================
+# The viscosity is calculated with a (modified) Jones-Dole equation:
+#    viscos / viscos_0 = 1 + A * Sum(0.5 z_i m_i) + fan * Sum(B_i m_i + D_i m_i n_i)
+# Parameters are for calculating the B and D terms:
+#    -viscosity 9.35e-2 -8.31e-2 2.487e-2 4.49e-4 2.01e-2 1.570    0
+#    #	   b0	  b1	  b2	 d1	  d2	 d3	tan
+#    z_i is absolute charge number, m_i is molality of i
+#    B_i = b0 + b1 exp(-b2 * tc)
+#    fan = (2 - tan V_i / V_Cl-), corrects for the volume of anions
+#    D_i = d1 * exp(-d2 tc)
+#    n_i = (I^d3 * (1 + fI) + ((z_i^2 + z_i) / 2 · m_i)^d3) / (2 + fI), fI is an ionic strength term.
+# For details, consult ref. 4.
+#
+# ref. 1: Appelo, Parkhurst and Post, 2014. Geochim. Cosmochim. Acta 125, 49–67.
+# ref. 2: Procedures from ref. 1 using data compiled by Laliberté, 2009, J. Chem. Eng. Data 54, 1725.
+# ref. 3: Appelo, 2017, Cem. Concr. Res. 101, 102-113.
+# ref. 4: Appelo and Parkhurst in prep., for details see subroutine viscosity in transport.cpp
+#
+# =============================================================================================
+# It remains the responsibility of the user to check the calculated results, for example with
+#   measured solubilities as a function of (P, T).

From 0a3757d4f3b62594cd20221591b262c39e0f01f6 Mon Sep 17 00:00:00 2001
From: "Charlton, Scott R" <charlton@usgs.gov>
Date: Tue, 18 Feb 2025 15:41:21 -0700
Subject: [PATCH 289/384] Added stimela.dat to installer

---
 README.IPhreeqc.TXT | 2 ++
 README.Phreeqc.TXT  | 8 +++++---
 2 files changed, 7 insertions(+), 3 deletions(-)

diff --git a/README.IPhreeqc.TXT b/README.IPhreeqc.TXT
index 3e7a8630..2bfe0e69 100644
--- a/README.IPhreeqc.TXT
+++ b/README.IPhreeqc.TXT
@@ -228,6 +228,7 @@ E. Linux compiling, testing, and installing the IPhreeqc library
 			  phreeqc.dat
 			  pitzer.dat
 			  sit.dat
+			  stimela.dat
 			  Tipping_Hurley.dat
 			  wateq4f.dat
 		
@@ -361,6 +362,7 @@ F. Windows compiling, testing, and installing the IPhreeqc library
 			phreeqc.dat
 			pitzer.dat
 			sit.dat
+			stimela.dat
 			wateq4f.dat
 				
 		Install\doc files:
diff --git a/README.Phreeqc.TXT b/README.Phreeqc.TXT
index 910bd0d7..3c5a9a75 100644
--- a/README.Phreeqc.TXT
+++ b/README.Phreeqc.TXT
@@ -203,8 +203,8 @@ D.4. Compile and install PHREEQC
 
    Install\Database files:
       Amm.dat
-	  ColdChem.dat
-	  core10.dat
+	   ColdChem.dat
+	   core10.dat
       frezchem.dat
       iso.dat
       llnl.dat
@@ -213,7 +213,8 @@ D.4. Compile and install PHREEQC
       phreeqc.dat
       pitzer.dat
       sit.dat
-	  Tipping_Hurley.dat
+      stimela.dat
+	   Tipping_Hurley.dat
       wateq4f.dat
  				
    Install\doc files:
@@ -351,6 +352,7 @@ E.8. Install the program.
          phreeqc.dat
          pitzer.dat
          sit.dat
+         stimela.dat
          wateq4f.dat
     
     Example input files:

From 8e12e1d9376b8f97abcb8301cd5f9995c1fbf22e Mon Sep 17 00:00:00 2001
From: Darth Vader <darth@empire.com>
Date: Tue, 18 Feb 2025 22:46:33 +0000
Subject: [PATCH 290/384] Squashed 'phreeqc3-doc/' changes from
 e7f79ef2..0a3757d4

0a3757d4 Added stimela.dat to installer

git-subtree-dir: phreeqc3-doc
git-subtree-split: 0a3757d4f3b62594cd20221591b262c39e0f01f6
---
 README.IPhreeqc.TXT | 2 ++
 README.Phreeqc.TXT  | 8 +++++---
 2 files changed, 7 insertions(+), 3 deletions(-)

diff --git a/README.IPhreeqc.TXT b/README.IPhreeqc.TXT
index 3e7a8630..2bfe0e69 100644
--- a/README.IPhreeqc.TXT
+++ b/README.IPhreeqc.TXT
@@ -228,6 +228,7 @@ E. Linux compiling, testing, and installing the IPhreeqc library
 			  phreeqc.dat
 			  pitzer.dat
 			  sit.dat
+			  stimela.dat
 			  Tipping_Hurley.dat
 			  wateq4f.dat
 		
@@ -361,6 +362,7 @@ F. Windows compiling, testing, and installing the IPhreeqc library
 			phreeqc.dat
 			pitzer.dat
 			sit.dat
+			stimela.dat
 			wateq4f.dat
 				
 		Install\doc files:
diff --git a/README.Phreeqc.TXT b/README.Phreeqc.TXT
index 910bd0d7..3c5a9a75 100644
--- a/README.Phreeqc.TXT
+++ b/README.Phreeqc.TXT
@@ -203,8 +203,8 @@ D.4. Compile and install PHREEQC
 
    Install\Database files:
       Amm.dat
-	  ColdChem.dat
-	  core10.dat
+	   ColdChem.dat
+	   core10.dat
       frezchem.dat
       iso.dat
       llnl.dat
@@ -213,7 +213,8 @@ D.4. Compile and install PHREEQC
       phreeqc.dat
       pitzer.dat
       sit.dat
-	  Tipping_Hurley.dat
+      stimela.dat
+	   Tipping_Hurley.dat
       wateq4f.dat
  				
    Install\doc files:
@@ -351,6 +352,7 @@ E.8. Install the program.
          phreeqc.dat
          pitzer.dat
          sit.dat
+         stimela.dat
          wateq4f.dat
     
     Example input files:

From 83580b365eddb714fafa058846499bab636c5aeb Mon Sep 17 00:00:00 2001
From: "Charlton, Scott R" <charlton@usgs.gov>
Date: Wed, 19 Feb 2025 14:06:14 -0700
Subject: [PATCH 291/384] Set c++14 Updated googletest to 1.16.0 Added
 stimela.dat to tests and build-databases.R

---
 CMakeLists.txt            |  5 ++++-
 R/build-databases.R       |  1 +
 R/phreeqc.R.in            | 13 +++++++++++++
 gtest/CMakeLists.txt      |  6 ++++++
 gtest/TestIPhreeqc.cpp    |  2 +-
 gtest/TestIPhreeqcLib.cpp |  2 +-
 6 files changed, 26 insertions(+), 3 deletions(-)

diff --git a/CMakeLists.txt b/CMakeLists.txt
index ec286708..d93a6e42 100644
--- a/CMakeLists.txt
+++ b/CMakeLists.txt
@@ -259,6 +259,9 @@ if (NOT IPHREEQC_ENABLE_MODULE)
   )
 endif()
 
+# c++14
+target_compile_features(IPhreeqc PUBLIC cxx_std_14)
+
 if (${CMAKE_CXX_COMPILER_ID} STREQUAL MSVC)
   target_compile_options(IPhreeqc PRIVATE /wd4251 /wd4275 /wd4793)
 endif()
@@ -421,7 +424,7 @@ if (STANDALONE_BUILD)
 
     FetchContent_Declare(
       googletest
-      URL https://github.com/google/googletest/archive/release-1.12.1.tar.gz
+      URL https://github.com/google/googletest/releases/download/v1.16.0/googletest-1.16.0.tar.gz
       )
 
     mark_as_advanced(
diff --git a/R/build-databases.R b/R/build-databases.R
index 6e651cf6..34c297fc 100644
--- a/R/build-databases.R
+++ b/R/build-databases.R
@@ -25,6 +25,7 @@ phreeqc_rates.dat                     <- scan("phreeqc_rates.ascii",
 PHREEQC_ThermoddemV1.10_15Dec2020.dat <- scan("PHREEQC_ThermoddemV1.10_15Dec2020.ascii", what="", sep="\n")
 pitzer.dat                            <- scan("pitzer.ascii",                            what="", sep="\n")
 sit.dat                               <- scan("sit.ascii",                               what="", sep="\n")
+stimela.dat                           <- scan("stimela.ascii",                           what="", sep="\n")
 Tipping_Hurley.dat                    <- scan("Tipping_Hurley.ascii",                    what="", sep="\n")
 phreeqc.dat                           <- scan("phreeqc.ascii",                           what="", sep="\n")
 wateq4f.dat                           <- scan("wateq4f.ascii",                           what="", sep="\n")
diff --git a/R/phreeqc.R.in b/R/phreeqc.R.in
index 1221c513..95532728 100644
--- a/R/phreeqc.R.in
+++ b/R/phreeqc.R.in
@@ -1631,6 +1631,19 @@ NULL
 
 
 
+##' @name stimela.dat
+##' @title The stimela.dat database.
+##' @description stimela.dat is a database for use in drinking-water and waste-water
+##' treatment from Peter de Moel and Omnisys. The database has been reformatted
+##' for use by \code{\link{phrLoadDatabaseString}}.
+##' @docType data
+##' @family Databases
+##' @usage stimela.dat  # phrLoadDatabaseString(stimela.dat)
+##' @keywords dataset
+NULL
+
+
+
 ##' @name Tipping_Hurley.dat
 ##' @title The Tipping_Hurley.dat database
 ##' @description Tipping_Hurley.dat is a database for organic-ligand
diff --git a/gtest/CMakeLists.txt b/gtest/CMakeLists.txt
index 565ab4a6..3446347d 100644
--- a/gtest/CMakeLists.txt
+++ b/gtest/CMakeLists.txt
@@ -128,6 +128,12 @@ configure_file(
   COPYONLY
   )
 
+configure_file(
+  ../database/stimela.dat
+  stimela.dat
+  COPYONLY
+  )
+
 configure_file(
   ../database/ColdChem.dat
   ColdChem.dat
diff --git a/gtest/TestIPhreeqc.cpp b/gtest/TestIPhreeqc.cpp
index d734bc96..46a6a685 100644
--- a/gtest/TestIPhreeqc.cpp
+++ b/gtest/TestIPhreeqc.cpp
@@ -26,7 +26,7 @@ TEST(TestIPhreeqc, TestLoadDatabase)
 	std::string FILES[] = { "phreeqc.dat", "pitzer.dat", "wateq4f.dat",
 		"Amm.dat", "frezchem.dat", "iso.dat",
 		"llnl.dat", "minteq.dat", "minteq.v4.dat",
-		"sit.dat","ColdChem.dat","core10.dat",
+		"sit.dat", "stimela.dat" ,"ColdChem.dat","core10.dat", 
 		"Tipping_Hurley.dat"
 	};
 
diff --git a/gtest/TestIPhreeqcLib.cpp b/gtest/TestIPhreeqcLib.cpp
index 6fadd9f7..1244c335 100644
--- a/gtest/TestIPhreeqcLib.cpp
+++ b/gtest/TestIPhreeqcLib.cpp
@@ -128,7 +128,7 @@ TEST(TestIPhreeqcLib, TestLoadDatabase)
 	std::string FILES[] = { "phreeqc.dat", "pitzer.dat", "wateq4f.dat",
 		"Amm.dat", "frezchem.dat", "iso.dat",
 		"llnl.dat", "minteq.dat", "minteq.v4.dat",
-		"sit.dat","ColdChem.dat","core10.dat",
+		"sit.dat", "stimela.dat", "ColdChem.dat","core10.dat",
 		"Tipping_Hurley.dat"
 	};
 

From 0547e23cdcc38deb8700127cdaf8bf1a07d0526c Mon Sep 17 00:00:00 2001
From: "Charlton, Scott R" <charlton@usgs.gov>
Date: Wed, 19 Feb 2025 14:38:40 -0700
Subject: [PATCH 292/384] Added code to generate stimela.ascii

---
 R/Makefile | 1 +
 1 file changed, 1 insertion(+)

diff --git a/R/Makefile b/R/Makefile
index ab04a0a0..a68bffdb 100644
--- a/R/Makefile
+++ b/R/Makefile
@@ -42,6 +42,7 @@ DBS = \
 	phreeqc.ascii \
 	pitzer.ascii \
 	sit.ascii \
+	stimela.ascii \
 	Tipping_Hurley.ascii \
 	wateq4f.ascii
 

From 71e7c5a0341c24ad2d134e18cc7f22e6ddc2435a Mon Sep 17 00:00:00 2001
From: "Charlton, Scott R" <charlton@usgs.gov>
Date: Tue, 25 Feb 2025 14:47:08 -0700
Subject: [PATCH 293/384] Updated for 3.8.7

---
 RELEASE.TXT | 29 ++++++++++++++++++++++++++---
 1 file changed, 26 insertions(+), 3 deletions(-)

diff --git a/RELEASE.TXT b/RELEASE.TXT
index 2b3cd3e1..e3bbd003 100644
--- a/RELEASE.TXT
+++ b/RELEASE.TXT
@@ -1,4 +1,9 @@
 Version @PHREEQC_VER@: @PHREEQC_DATE@
+	-----------------
+	February 20, 2025
+	-----------------
+	PhreeqcRM: Downgraded compiler standard from C++14 to C++11 for compatibility.
+
 	-----------------
 	February 12, 2025
 	-----------------
@@ -22,15 +27,33 @@ Version @PHREEQC_VER@: @PHREEQC_DATE@
 #  - modified values for element_gfw according to Abridged Standard Atomic Weights from TSAW 2013 (CIAAW/IUPAC) (https://www.ciaaw.org/abridged-atomic-weights.htm)												
 #  end of list of modifications 												
 
-	
 	-----------------
 	February 12, 2025
 	-----------------
 	PHREEQC: Fixed bug in GasComp.cxx. The order of the options
 	was incorrect, which caused -p (pressure) to be misinterpreted
 	when reading GAS_PHASE_RAW.
-	
-	
+
+	-----------------
+	February 11, 2025
+	-----------------
+	PhreeqcRM: Increased minimum CMake version to 3.22
+    ENVIRONMENT_MODIFICATION requires 3.22
+
+	-----------------
+	February 10, 2025
+	-----------------
+	PhreeqcRM: Fixed CMake builds that set PHREEQCRM_STATIC_RUNTIME=ON.
+    When PHREEQCRM_STATIC_RUNTIME=ON, the Runtime Library is configured as /MD for Release builds and /MDd for Debug builds
+
+	-----------------
+	February 05, 2025
+	-----------------
+	PhreeqcRM: Fixed a Python crash that occurred when BMIPhreeqcRM::LoadDatabase was called before BMIPhreeqcRM::initialize().
+    Updated to C++14 for autotools and CMake builds
+    BMIPhreeqcRM::LoadDatabase now throws if initialize() hasn't been called
+
+
 Version 3.8.6: January  7, 2025
 	-----------------
 	January 7, 2025

From 95c70688aa2ff904a635b4de93970bf24acaa0e0 Mon Sep 17 00:00:00 2001
From: Darth Vader <darth@empire.com>
Date: Tue, 25 Feb 2025 21:56:41 +0000
Subject: [PATCH 294/384] Squashed 'phreeqc3-doc/' changes from
 0a3757d4..71e7c5a0

71e7c5a0 Updated for 3.8.7

git-subtree-dir: phreeqc3-doc
git-subtree-split: 71e7c5a0341c24ad2d134e18cc7f22e6ddc2435a
---
 RELEASE.TXT | 29 ++++++++++++++++++++++++++---
 1 file changed, 26 insertions(+), 3 deletions(-)

diff --git a/RELEASE.TXT b/RELEASE.TXT
index 2b3cd3e1..e3bbd003 100644
--- a/RELEASE.TXT
+++ b/RELEASE.TXT
@@ -1,4 +1,9 @@
 Version @PHREEQC_VER@: @PHREEQC_DATE@
+	-----------------
+	February 20, 2025
+	-----------------
+	PhreeqcRM: Downgraded compiler standard from C++14 to C++11 for compatibility.
+
 	-----------------
 	February 12, 2025
 	-----------------
@@ -22,15 +27,33 @@ Version @PHREEQC_VER@: @PHREEQC_DATE@
 #  - modified values for element_gfw according to Abridged Standard Atomic Weights from TSAW 2013 (CIAAW/IUPAC) (https://www.ciaaw.org/abridged-atomic-weights.htm)												
 #  end of list of modifications 												
 
-	
 	-----------------
 	February 12, 2025
 	-----------------
 	PHREEQC: Fixed bug in GasComp.cxx. The order of the options
 	was incorrect, which caused -p (pressure) to be misinterpreted
 	when reading GAS_PHASE_RAW.
-	
-	
+
+	-----------------
+	February 11, 2025
+	-----------------
+	PhreeqcRM: Increased minimum CMake version to 3.22
+    ENVIRONMENT_MODIFICATION requires 3.22
+
+	-----------------
+	February 10, 2025
+	-----------------
+	PhreeqcRM: Fixed CMake builds that set PHREEQCRM_STATIC_RUNTIME=ON.
+    When PHREEQCRM_STATIC_RUNTIME=ON, the Runtime Library is configured as /MD for Release builds and /MDd for Debug builds
+
+	-----------------
+	February 05, 2025
+	-----------------
+	PhreeqcRM: Fixed a Python crash that occurred when BMIPhreeqcRM::LoadDatabase was called before BMIPhreeqcRM::initialize().
+    Updated to C++14 for autotools and CMake builds
+    BMIPhreeqcRM::LoadDatabase now throws if initialize() hasn't been called
+
+
 Version 3.8.6: January  7, 2025
 	-----------------
 	January 7, 2025

From c61c35ecee8e481b6f17e989d9242b762d691813 Mon Sep 17 00:00:00 2001
From: David Parkhurst <dlparkhurst@gmail.com>
Date: Tue, 11 Mar 2025 17:12:09 -0600
Subject: [PATCH 295/384] Tony changes to basicsubs, updated viscosity for Sr,
 NH4, and tidied databases.

---
 Amm.dat            |    24 +-
 Tipping_Hurley.dat |   132 +-
 iso.dat            |    78 +-
 llnl.dat           | 11074 ++++++++++-----------
 minteq.dat         |   244 +-
 minteq.v4.dat      | 22380 +++++++++++++++++++++----------------------
 phreeqc.dat        |    28 +-
 phreeqc_rates.dat  |    18 +-
 pitzer.dat         |    20 +-
 sit.dat            |   269 +-
 wateq4f.dat        |   249 +-
 11 files changed, 17257 insertions(+), 17259 deletions(-)

diff --git a/Amm.dat b/Amm.dat
index c095a395..efdcd529 100644
--- a/Amm.dat
+++ b/Amm.dat
@@ -76,7 +76,7 @@ H+ = H+
 # If a_v_dif <> 0, Dw(TK) *= (viscos_0_tc / viscos)^a_v_dif in TRANSPORT.
 e- = e-
 H2O = H2O
-	-dw 2.299e-9 -254
+	-dw 2.299e-9 -249 # Holz et al., Phys. Chem. Chem. Phys., 2000, 2, 4740.
 # H2O + 0.01e- = H2O-0.01; -log_k -9 # aids convergence
 Li+ = Li+
 	-gamma 6 0 # The apparent volume parameters are defined in ref. 1 & 2
@@ -107,9 +107,9 @@ Ca+2 = Ca+2
 	-dw 0.792e-9 34 5.411 0 1.046
 Sr+2 = Sr+2
 	-gamma 5.26 0.121
-	-Vm -1.57e-2 -10.15 10.18 -2.36 0.86 5.26 0.859 -27 -4.1e-3 1.97
-	-viscosity 0.472 -0.252 5.51e-3 3.67e-3 0 1.876
-	-dw 0.794e-9 149 0.805 1.961 1e-9 0.7876
+	-Vm -5.6e-2 -10.15 9.90 -2.36 0.807 5.26 2.72 -82.7 -1.37e-2 0.956
+	-viscosity 0.493 -0.255 2.3e-3 4.2e-3 -3.8e-3 1.762
+	-dw 0.794e-9 18 0.681 2.069 0.965 0.271
 Ba+2 = Ba+2
 	-gamma 5 0
 	-gamma 4 0.153 # Barite solubility
@@ -155,7 +155,7 @@ NO3- = NO3-
 AmmH+ = AmmH+
 	-gamma 2.5 0
 	-Vm 5.35 2.345 3.72 -2.88 1.55 2.5 -4.54 217 2.344e-2 0.569
-	-viscosity 9.9e-2 -0.159 1.36e-2 6.51e-3 3.21e-2 0.972
+	-viscosity 6.94e-2 -0.141 2.04e-2 9.4e-3 3.73e-2 0.898
 	-dw 1.98e-9 203 1.47 2.644 6.81e-2
 H3BO3 = H3BO3
 	-Vm 7.0643 8.8547 3.5844 -3.1451 -0.2 # supcrt
@@ -170,7 +170,7 @@ F- = F-
 	-viscosity 0 2.85e-2 1.35e-2 6.11e-2 4.38e-3 1.384 0.586
 	-dw 1.46e-9 -36 4.352
 Br- = Br-
-	-gamma 3 0
+	-gamma 3 0.045
 	-Vm 6.72 2.85 4.21 -3.14 1.38 0 -9.56e-2 7.08 -1.56e-3 1
 	-viscosity -6.98e-2 -0.141 1.78e-2 0.159 7.76e-3 6.25e-2 0.859
 	-dw 2.09e-9 208 3.5 0 0.5737
@@ -312,14 +312,14 @@ AmmH+ = Amm + H+
 	-delta_h 12.48 kcal
 	-analytic 0.6322 -0.001225 -2835.76
 	-Vm 6.69 2.8 3.58 -2.88 1.43
-	-viscosity 0.08 0 0 7.82e-3 -0.134 -0.986
+	-viscosity 0 -2.24e-2 0.101 8.66e-3 2.86e-2 -0.143 -0.769
 	-dw 2.28e-9
 AmmH+ + SO4-2 = AmmHSO4-
 #NH4+ + SO4-2 = NH4SO4-
-	-gamma 2.08 -0.0416
-	-log_k	1.211; -delta_h 8.56 kJ
+	-gamma 2.10 -0.0419
+	-log_k	1.212;	-delta_h 8.61 kJ
 	-Vm -8.78 0 -36.09 0 -8.60 0 87.62 0 -0.3123 0.1172
-	-viscosity 0 0.116 -8.6e-3 0.159 -9.3e-3 0.522 0.627
+	-viscosity 0 0.121 -8e-3 0.177 -8e-3 0.512 0.629
 	-dw 0.9e-9 100 2.1 2 0
 H3BO3 = H2BO3- + H+
 	-log_k -9.24
@@ -372,7 +372,7 @@ Ca+2 + CO3-2 + H+ = CaHCO3+
 	-log_k 10.91; -delta_h 4.38 kcal
 	-analytic -6.009 3.377e-2 2044
 	-gamma 6 0
-	-Vm 30.19 .01 5.75 -2.78 .308 5.4
+	-Vm 3.19 .01 5.75 -2.78 .308 5.4
 	-dw 5.06e-10
 Ca+2 + SO4-2 = CaSO4
 	-log_k 2.25
@@ -1944,7 +1944,7 @@ END
 #   a0 is the ion-size parameter in the extended Debye-H�ckel equation:
 #	f(I^0.5) = I^0.5 / (1 + a0 * DH_B * I^0.5),
 #	a0 = -gamma	  x for cations, = 0 for anions.
-# For details, consult ref. 1.
+# For details, consult ref. 1 and subroutine calc_vm(tc, pa) in prep.cpp.
 # =============================================================================================
 # The viscosity is calculated with a (modified) Jones-Dole equation:
 #    viscos / viscos_0 = 1 + A * Sum(0.5 z_i m_i) + fan * Sum(B_i m_i + D_i m_i n_i)
diff --git a/Tipping_Hurley.dat b/Tipping_Hurley.dat
index ea61af2b..80d2f3cb 100644
--- a/Tipping_Hurley.dat
+++ b/Tipping_Hurley.dat
@@ -6,72 +6,72 @@
 
 SOLUTION_MASTER_SPECIES
 
-Ag Ag+ 0 107.868 107.868
-Al Al+3 0 26.9815 26.9815
-Alkalinity CO3-2 1 50.05 50.05
-As H3AsO4 -1 74.9216 74.9216
-As(+3) H3AsO3 0 74.9216 74.9216
-As(+5) H3AsO4 -1 74.9216
-B H3BO3 0 10.81 10.81
-Ba Ba+2 0 137.34 137.34
-Br Br- 0 79.904 79.904
-C CO3-2 2 61.0173 12.0111
-C(+4) CO3-2 2 61.0173
-C(-4) CH4 0 16.042
-Ca Ca+2 0 40.08 40.08
-Cd Cd+2 0 112.4 112.4
-Cl Cl- 0 35.453 35.453
-Cs Cs+ 0 132.905 132.905
-Cu Cu+2 0 63.546 63.546
-Cu(+1) Cu+1 0 63.546
-Cu(+2) Cu+2 0 63.546
-E e- 1 0 0
-F F- 0 18.9984 18.9984
-Fe Fe+2 0 55.847 55.847
-Fe(+2) Fe+2 0 55.847
-Fe(+3) Fe+3 -2 55.847
-Fulvate Fulvate-2 0 650 650
-H H+ -1 1.008 1.008
-H(0) H2 0 1.008
-H(1) H+ -1 1.008
-Humate Humate-2 0 2000 2000
-I I- 0 126.9044 126.9044
-K K+ 0 39.102 39.102
-Li Li+ 0 6.939 6.939
-Mg Mg+2 0 24.312 24.312
-Mn Mn+2 0 54.938 54.938
-Mn(2) Mn+2 0 54.938
-Mn(3) Mn+3 0 54.938
-Mn(6) MnO4-2 0 54.938
-Mn(7) MnO4- 0 54.938
-N NO3- 0 14.0067 14.0067
-N(-3) NH4+ 0 14.0067
-N(0) N2 0 14.0067
-N(+3) NO2- 0 14.0067
-N(+5) NO3- 0 14.0067
-Na Na+ 0 22.9898 22.9898
-Ni Ni+2 0 58.71 58.71
-O H2O 0 16 16
-O(-2) H2O 0 18.016
-O(0) O2 0 16
-P PO4-3 2 30.9738 30.9738
-Pb Pb+2 0 207.19 207.19
-Rb Rb+ 0 85.47 85.47
-S SO4-2 0 96.0616 32.064
-S(-2) H2S 0 32.064
-S(6) SO4-2 0 96.0616
-Se SeO4-2 0 78.96 78.96
-Se(-2) HSe- 0 78.96
-Se(4) SeO3-2 0 78.96
-Se(6) SeO4-2 0 78.96
-Si H4SiO4 0 60.0843 28.0843
-Sr Sr+2 0 87.62 87.62
-Zn Zn+2 0 65.37 65.37
-U UO2+2 0 238.029 238.029
-U(3) U+3 0 238.029 238.029
-U(4) U+4 0 238.029 238.029
-U(5) UO2+ 0 238.029 238.029
-U(6) UO2+2 0 238.029 238.029
+Ag       Ag+            0.0     107.868         107.868
+Al       Al+3           0.0     26.9815         26.9815
+Alkalinity CO3-2        1.0     50.05           50.05
+As       H3AsO4        -1.0     74.9216         74.9216
+As(+3)   H3AsO3         0.0     74.9216         74.9216
+As(+5)   H3AsO4        -1.0     74.9216
+B        H3BO3          0.0     10.81           10.81
+Ba       Ba+2           0.0     137.34          137.34
+Br       Br-            0.0     79.904          79.904
+C        CO3-2          2.0     61.0173         12.0111
+C(+4)    CO3-2          2.0     61.0173
+C(-4)    CH4            0.0     16.042
+Ca       Ca+2           0.0     40.08           40.08
+Cd       Cd+2           0.0     112.4           112.4
+Cl       Cl-            0.0     35.453          35.453
+Cs       Cs+            0.0     132.905         132.905
+Cu       Cu+2           0.0     63.546          63.546
+Cu(+1)   Cu+1           0.0     63.546          
+Cu(+2)   Cu+2           0.0     63.546          
+E        e-             0.0     0.0             0.0
+F        F-             0.0     18.9984         18.9984
+Fe       Fe+2           0.0     55.847          55.847
+Fe(+2)   Fe+2           0.0     55.847
+Fe(+3)   Fe+3           -2.0    55.847
+Fulvate  Fulvate-2      0.0     650.            650.
+H        H+             -1.     1.008           1.008
+H(0)     H2             0.0     1.008
+H(1)     H+             -1.     1.008
+Humate   Humate-2       0.0     2000.           2000.
+I        I-             0.0     126.9044        126.9044
+K        K+             0.0     39.102          39.102
+Li       Li+            0.0     6.939           6.939
+Mg       Mg+2           0.0     24.312          24.312
+Mn       Mn+2           0.0     54.938          54.938
+Mn(2)    Mn+2           0.0     54.938
+Mn(3)    Mn+3           0.0     54.938
+Mn(6)    MnO4-2         0.0     54.938
+Mn(7)    MnO4-          0.0     54.938
+N        NO3-           0.0     14.0067         14.0067
+N(-3)    NH4+           0.0     14.0067
+N(0)     N2             0.0     14.0067
+N(+3)    NO2-           0.0     14.0067
+N(+5)    NO3-           0.0     14.0067
+Na       Na+            0.0     22.9898         22.9898
+Ni       Ni+2           0.0     58.71           58.71
+O        H2O            0.0     16.00           16.00
+O(-2)    H2O            0.0     18.016
+O(0)     O2             0.0     16.00
+P        PO4-3          2.0     30.9738         30.9738
+Pb       Pb+2           0.0     207.19          207.19
+Rb       Rb+            0.0     85.47           85.47
+S        SO4-2          0.0     96.0616         32.064
+S(-2)    H2S            0.0     32.064
+S(6)     SO4-2          0.0     96.0616
+Se       SeO4-2         0.0     78.96           78.96
+Se(-2)   HSe-           0.0     78.96
+Se(4)    SeO3-2         0.0     78.96
+Se(6)    SeO4-2         0.0     78.96
+Si       H4SiO4         0.0     60.0843         28.0843
+Sr       Sr+2           0.0     87.62           87.62
+Zn       Zn+2           0.0     65.37           65.37
+U        UO2+2          0.0     238.0290        238.0290
+U(3)     U+3            0.0     238.0290        238.0290
+U(4)     U+4            0.0     238.0290        238.0290
+U(5)     UO2+           0.0     238.0290        238.0290
+U(6)     UO2+2          0.0     238.0290        238.0290
 
 SOLUTION_SPECIES
 
diff --git a/iso.dat b/iso.dat
index c922df33..8ab59d2f 100644
--- a/iso.dat
+++ b/iso.dat
@@ -3,38 +3,38 @@
 # c:\3rdParty\lsp\lsp.exe  -f2 -k="asis" -ts "iso.dat"
 
 SOLUTION_MASTER_SPECIES
-E e- 1 0 0
-H H3O+ -1 H 1.008
-H(0) H2 0 H
-H(1) H3O+ -1 H
-O H2O 0 O 16
-O(0) O2 0 O
-O(-2) H2O 0 O
-Ca Ca+2 0 Ca 40.08
-Mg Mg+2 0 Mg 24.312
-Na Na+ 0 Na 22.9898
-K K+ 0 K 39.102
-Fe Fe+2 0 Fe 55.847
-Fe(+2) Fe+2 0 Fe
-Fe(+3) Fe+3 -2 Fe
-Al Al+3 0 Al 26.9815
-Si H4SiO4 0 SiO2 28.0843
-Cl Cl- 0 Cl 35.453
-C CO2 0 HCO3 12.0111
-C(4) CO2 0 HCO3
-C(-4) CH4 0 CH4
-S SO4-2 0 S 31.972
-S(6) SO4-2 0 SO4
-S(-2) HS- 1 S
-N NO3- 0 N 14.0067
-N(+5) NO3- 0 N
-N(+3) NO2- 0 N
-N(0) N2 0 N
-N(-3) NH4+ 0 N
-P PO4-3 2 P 30.9738
-F F- 0 F 18.9984
-Br Br- 0 Br 79.904
-Alkalinity CO2 0 50.05 50.05
+E         e-        1         0         0
+H         H3O+      -1        H         1.008
+H(0)      H2        0         H
+H(1)      H3O+      -1        H
+O         H2O       0         O         16
+O(0)      O2        0         O
+O(-2)     H2O       0         O
+Ca        Ca+2      0         Ca        40.08
+Mg        Mg+2      0         Mg        24.312
+Na        Na+       0         Na        22.9898
+K         K+        0         K         39.102
+Fe        Fe+2      0         Fe        55.847
+Fe(+2)    Fe+2      0         Fe
+Fe(+3)    Fe+3      -2        Fe
+Al        Al+3      0         Al        26.9815
+Si        H4SiO4    0         SiO2      28.0843
+Cl        Cl-       0         Cl        35.453
+C         CO2       0         HCO3      12.0111
+C(4)      CO2       0         HCO3
+C(-4)     CH4       0         CH4
+S         SO4-2     0         S         31.972
+S(6)      SO4-2     0         SO4
+S(-2)     HS-       1         S
+N         NO3-      0         N         14.0067
+N(+5)     NO3-      0         N
+N(+3)     NO2-      0         N
+N(0)      N2        0         N
+N(-3)     NH4+      0         N
+P         PO4-3     2         P         30.9738
+F         F-        0         F         18.9984
+Br        Br-       0         Br        79.904
+Alkalinity CO2      0         50.05     50.05
 
 SOLUTION_SPECIES
 H3O+ = H3O+
@@ -639,11 +639,11 @@ CO2(g)
 
 O2(g)
      O2 = O2
-#	log_k	   -2.960
-#	delta_h -1.844  kcal
-	 # log K from llnl.dat  Dec 8, 2010
-	log_k -2.8983
-	-analytic -7.5001e+0 7.8981e-3 0e+0 0e+0 2.0027e+5
+#         log_k        -2.960
+#         delta_h -1.844  kcal
+           # log K from llnl.dat  Dec 8, 2010
+          log_k -2.8983
+          -analytic -7.5001e+0 7.8981e-3 0e+0 0e+0 2.0027e+5
 
 H2(g)
      H2 = H2
@@ -1122,8 +1122,8 @@ ISOTOPE_ALPHAS
 # N2(aq)
         Alpha_15N_N2(aq)/NO3- Log_alpha_15N_N2(aq)/NO3-
 # NH3(aq)
-	Alpha_D_NH3(aq)/H2O(l) Log_alpha_D_NH3(aq)/H2O(l)
-	Alpha_T_NH3(aq)/H2O(l) Log_alpha_T_NH3(aq)/H2O(l)
+          Alpha_D_NH3(aq)/H2O(l) Log_alpha_D_NH3(aq)/H2O(l)
+          Alpha_T_NH3(aq)/H2O(l) Log_alpha_T_NH3(aq)/H2O(l)
         Alpha_15N_NH3(aq)/NO3- Log_alpha_15N_NH3(aq)/NO3-
 # NH4+
         Alpha_D_NH4+/H2O(l) Log_alpha_D_NH4+/H2O(l)
diff --git a/llnl.dat b/llnl.dat
index 64b2c231..37725f06 100644
--- a/llnl.dat
+++ b/llnl.dat
@@ -44,684 +44,684 @@ NAMED_EXPRESSIONS
 # formation of O2 from H2O
 # 2H2O =  O2 + 4H+ + 4e-
 #
-	Log_K_O2
-	 	log_k -85.9951
-		-delta_H 559.543 kJ/mol # Calculated enthalpy of reaction O2
-#	Enthalpy of formation:	-2.9 kcal/mol
-	        -analytic 38.0229 7.99407E-3 -2.7655e+4 -1.4506e+1 199838.45
-#	Range:  0-300
+          Log_K_O2
+                    log_k -85.9951
+                    -delta_H 559.543 kJ/mol # Calculated enthalpy of reaction O2
+#         Enthalpy of formation:        -2.9 kcal/mol
+                  -analytic 38.0229 7.99407E-3 -2.7655e+4 -1.4506e+1 199838.45
+#         Range:  0-300
 
 
 SOLUTION_MASTER_SPECIES
 
-#element species        alk     gfw_formula     element_gfw
+#element  species   alk       gfw_formula         element_gfw
 
-Acetate HAcetate 0 Acetate 59
-Ag Ag+ 0 Ag 107.8682
-Ag(1) Ag+ 0 Ag
-Ag(2) Ag+2 0 Ag
-Al Al+3 0 Al 26.9815
-Alkalinity HCO3- 1 Ca0.5(CO3)0.5 50.05
-Am Am+3 0 Am 243
-Am(+2) Am+2 0 Am
-Am(+3) Am+3 0 Am
-Am(+4) Am+4 0 Am
-Am(+5) AmO2+ 0 Am
-Am(+6) AmO2+2 0 Am
-Ar Ar 0 Ar 39.948
-As H2AsO4- 0 As 74.9216
-As(-3) AsH3 0 As
-As(+3) H2AsO3- 0 As
-As(+5) H2AsO4- 0 As
-Au Au+ 0 Au 196.9665
-Au(+1) Au+ 0 Au
-Au(+3) Au+3 0 Au
-#B        H3BO3          0.0     B               10.811
-B B(OH)3 0 B 10.811
-B(3) B(OH)3 0 B
-B(-5) BH4- 0 B
-Ba Ba+2 0 Ba 137.327
-Be Be+2 0 Be 9.0122
-Br Br- 0 Br 79.904
-Br(-03) Br3- 0 Br
-Br(-1) Br- 0 Br
-Br(0) Br2 0 Br
-Br(1) BrO- 0 Br
-Br(5) BrO3- 0 Br
-Br(7) BrO4- 0 Br
-C(-4) CH4 0 CH4
-C(-3) C2H6 0 C2H6
-C(-2) C2H4 0 C2H4
-C HCO3- 1 HCO3 12.011
-C(+2) CO 0 C
-C(+4) HCO3- 1 HCO3
-Ca Ca+2 0 Ca 40.078
-Cyanide Cyanide- 1 CN 26
-Cd Cd+2 0 Cd 112.411
-Ce Ce+3 0 Ce 140.115
-Ce(+2) Ce+2 0 Ce
-Ce(+3) Ce+3 0 Ce
-Ce(+4) Ce+4 0 Ce
-Cl Cl- 0 Cl 35.4527
-Cl(-1) Cl- 0 Cl
-Cl(1) ClO- 0 Cl
-Cl(3) ClO2- 0 Cl
-Cl(5) ClO3- 0 Cl
-Cl(7) ClO4- 0 Cl
-Co Co+2 0 Co 58.9332
-Co(+2) Co+2 0 Co
-Co(+3) Co+3 0 Co
-Cr CrO4-2 0 CrO4-2 51.9961
-Cr(+2) Cr+2 0 Cr
-Cr(+3) Cr+3 0 Cr
-Cr(+5) CrO4-3 0 Cr
-Cr(+6) CrO4-2 0 Cr
-Cs Cs+ 0 Cs 132.9054
-Cu Cu+2 0 Cu 63.546
-Cu(+1) Cu+1 0 Cu
-Cu(+2) Cu+2 0 Cu
-Dy Dy+3 0 Dy 162.5
-Dy(+2) Dy+2 0 Dy
-Dy(+3) Dy+3 0 Dy
-E e- 1 0 0
-Er Er+3 0 Er 167.26
-Er(+2) Er+2 0 Er
-Er(+3) Er+3 0 Er
-Ethylene Ethylene 0 Ethylene 28.0536
-Eu Eu+3 0 Eu 151.965
-Eu(+2) Eu+2 0 Eu
-Eu(+3) Eu+3 0 Eu
-F F- 0 F 18.9984
-Fe Fe+2 0 Fe 55.847
-Fe(+2) Fe+2 0 Fe
-Fe(+3) Fe+3 -2 Fe
-Ga Ga+3 0 Ga 69.723
-Gd Gd+3 0 Gd 157.25
-Gd(+2) Gd+2 0 Gd
-Gd(+3) Gd+3 0 Gd
-H H+ -1 H 1.0079
-H(0) H2 0 H
-H(+1) H+ -1 0
-He He 0 He 4.0026
-He(0) He 0 He
-Hf Hf+4 0 Hf 178.49
-Hg Hg+2 0 Hg 200.59
-Hg(+1) Hg2+2 0 Hg
-Hg(+2) Hg+2 0 Hg
-Ho Ho+3 0 Ho 164.9303
-Ho(+2) Ho+2 0 Ho
-Ho(+3) Ho+3 0 Ho
-I I- 0 I 126.9045
-I(-03) I3- 0 I
-I(-1) I- 0 I
-I(+1) IO- 0 I
-I(+5) IO3- 0 I
-I(+7) IO4- 0 I
-In In+3 0 In 114.82
-K K+ 0 K 39.0983
-Kr Kr 0 Kr 83.8
-Kr(0) Kr 0 Kr
-La La+3 0 La 138.9055
-La(2) La+2 0 La
-La(3) La+3 0 La
-Li Li+ 0 Li 6.941
-Lu Lu+3 0 Lu 174.967
-Mg Mg+2 0 Mg 24.305
-Mn Mn+2 0 Mn 54.938
-Mn(+2) Mn+2 0 Mn
-Mn(+3) Mn+3 0 Mn
-Mn(+6) MnO4-2 0 Mn
-Mn(+7) MnO4- 0 Mn
-Mo MoO4-2 0 Mo 95.94
-N NH3 1 N 14.0067
-N(-3) NH3 1 N
-N(-03) N3- 0 N
-N(0) N2 0 N
-N(+3) NO2- 0 N
-N(+5) NO3- 0 N
-Na Na+ 0 Na 22.9898
-Nd Nd+3 0 Nd 144.24
-Nd(+2) Nd+2 0 Nd
-Nd(+3) Nd+3 0 Nd
-Ne Ne 0 Ne 20.1797
-#Ne(0)	 Ne		0.0	Ne
-Ni Ni+2 0 Ni 58.69
-Np Np+4 0 Np 237.048
-Np(+3) Np+3 0 Np
-Np(+4) Np+4 0 Np
-Np(+5) NpO2+ 0 Np
-Np(+6) NpO2+2 0 Np
-O H2O 0 O 15.994
-O(-2) H2O 0 0
-O(0) O2 0 O
-O_phthalate O_phthalate-2 0 1 1
-P HPO4-2 2 P 30.9738
-P(-3) PH4+ 0 P
-P(5) HPO4-2 2 P
-Pb Pb+2 0 Pb 207.2
-Pb(+2) Pb+2 0 Pb
-Pb(+4) Pb+4 0 Pb
-Pd Pd+2 0 Pd 106.42
-Pm Pm+3 0 Pm 147
-Pm(+2) Pm+2 0 Pm
-Pm(+3) Pm+3 0 Pm
-Pr Pr+3 0 Pr 140.9076
-Pr(+2) Pr+2 0 Pr
-Pr(+3) Pr+3 0 Pr
-Pu Pu+4 0 Pu 244
-Pu(+3) Pu+3 0 Pu
-Pu(+4) Pu+4 0 Pu
-Pu(+5) PuO2+ 0 Pu
-Pu(+6) PuO2+2 0 Pu
-Ra Ra+2 0 Ra 226.025
-Rb Rb+ 0 Rb 85.4678
-Re ReO4- 0 Re 186.207
-Rn Rn 0 Rn 222
-Ru RuO4-2 0 Ru 101.07
-Ru(+2) Ru+2 0 Ru
-Ru(+3) Ru+3 0 Ru
-Ru(+4) Ru(OH)2+2 0 Ru
-Ru(+6) RuO4-2 0 Ru
-Ru(+7) RuO4- 0 Ru
-Ru(+8) RuO4 0 Ru
-S SO4-2 0 SO4 32.066
-S(-2) HS- 1 S
-S(+2) S2O3-2 0 S
-S(+3) S2O4-2 0 S
-S(+4) SO3-2 0 S
-S(+5) S2O5-2 0 S
-S(+6) SO4-2 0 SO4
-S(+7) S2O8-2 0 S
-S(+8) HSO5- 0 S
-Sb Sb(OH)3 0 Sb 121.75
-Sc Sc+3 0 Sc 44.9559
-Se SeO3-2 0 Se 78.96
-Se(-2) HSe- 0 Se
-Se(+4) SeO3-2 0 Se
-Se(+6) SeO4-2 0 Se
-Si SiO2 0 SiO2 28.0855
-Sm Sm+3 0 Sm 150.36
-Sm(+2) Sm+2 0 Sm
-Sm(+3) Sm+3 0 Sm
-Sn Sn+2 0 Sn 118.71
-Sn(+2) Sn+2 0 Sn
-Sn(+4) Sn+4 0 Sn
-Sr Sr+2 0 Sr 87.62
-Tb Tb+3 0 Tb 158.9253
-Tb(+2) Tb+2 0 Tb
-Tb(+3) Tb+3 0 Tb
-Tc TcO4- 0 Tc 98
-Tc(+3) Tc+3 0 Tc
-Tc(+4) TcO+2 0 Tc
-Tc(+5) TcO4-3 0 Tc
-Tc(+6) TcO4-2 0 Tc
-Tc(+7) TcO4- 0 Tc
-Thiocyanate Thiocyanate- 0 SCN 58
-Th Th+4 0 Th 232.0381
-Ti Ti(OH)4 0 Ti 47.88
-Tl Tl+ 0 Tl 204.3833
-Tl(+1) Tl+ 0 Tl
-Tl(+3) Tl+3 0 Tl
-Tm Tm+3 0 Tm 168.9342
-Tm(+2) Tm+2 0 Tm
-Tm(+3) Tm+3 0 Tm
-U UO2+2 0 U 238.0289
-U(+3) U+3 0 U
-U(+4) U+4 0 U
-U(+5) UO2+ 0 U
-U(+6) UO2+2 0 U
-V VO+2 0 V 50.9415
-V(+3) V+3 0 V
-V(+4) VO+2 0 V
-V(+5) VO2+ 0 V
-W WO4-2 0 W 183.85
-Xe Xe 0 Xe 131.29
-Xe(0) Xe 0 Xe
-Y Y+3 0 Y 88.9059
-Yb Yb+3 0 Yb 173.04
-Yb(+2) Yb+2 0 Yb
-Yb(+3) Yb+3 0 Yb
-Zn Zn+2 0 Zn 65.39
-Zr Zr(OH)2+2 0 Zr 91.224
+Acetate   HAcetate  0         Acetate   59
+Ag        Ag+       0         Ag        107.8682
+Ag(1)     Ag+       0         Ag
+Ag(2)     Ag+2      0         Ag
+Al        Al+3      0         Al        26.9815
+Alkalinity HCO3-    1    Ca0.5(CO3)0.5  50.05
+Am        Am+3      0         Am        243
+Am(+2)    Am+2      0         Am
+Am(+3)    Am+3      0         Am
+Am(+4)    Am+4      0         Am
+Am(+5)    AmO2+     0         Am
+Am(+6)    AmO2+2    0         Am
+Ar        Ar        0         Ar        39.948
+As        H2AsO4-   0         As        74.9216
+As(-3)    AsH3      0         As
+As(+3)    H2AsO3-   0         As
+As(+5)    H2AsO4-   0         As
+Au        Au+       0         Au        196.9665
+Au(+1)    Au+       0         Au
+Au(+3)    Au+3      0         Au
+#B        H3BO3     0.0       B         10.811
+B         B(OH)3    0         B         10.811
+B(3)      B(OH)3    0         B
+B(-5)     BH4-      0         B
+Ba        Ba+2      0         Ba        137.327
+Be        Be+2      0         Be        9.0122
+Br        Br-       0         Br        79.904
+Br(-03)   Br3-      0         Br
+Br(-1)    Br-       0         Br
+Br(0)     Br2       0         Br
+Br(1)     BrO-      0         Br
+Br(5)     BrO3-     0         Br
+Br(7)     BrO4-     0         Br
+C(-4)     CH4       0         CH4
+C(-3)     C2H6      0         C2H6
+C(-2)     C2H4      0         C2H4
+C         HCO3-     1         HCO3      12.011
+C(+2)     CO        0         C
+C(+4)     HCO3-     1         HCO3
+Ca        Ca+2      0         Ca        40.078
+Cyanide   Cyanide-  1         CN        26
+Cd        Cd+2      0         Cd        112.411
+Ce        Ce+3      0         Ce        140.115
+Ce(+2)    Ce+2      0         Ce
+Ce(+3)    Ce+3      0         Ce
+Ce(+4)    Ce+4      0         Ce
+Cl        Cl-       0         Cl        35.4527
+Cl(-1)    Cl-       0         Cl
+Cl(1)     ClO-      0         Cl
+Cl(3)     ClO2-     0         Cl
+Cl(5)     ClO3-     0         Cl
+Cl(7)     ClO4-     0         Cl
+Co        Co+2      0         Co        58.9332
+Co(+2)    Co+2      0         Co
+Co(+3)    Co+3      0         Co
+Cr        CrO4-2    0         CrO4-2    51.9961
+Cr(+2)    Cr+2      0         Cr
+Cr(+3)    Cr+3      0         Cr
+Cr(+5)    CrO4-3    0         Cr
+Cr(+6)    CrO4-2    0         Cr
+Cs        Cs+       0         Cs        132.9054
+Cu        Cu+2      0         Cu        63.546
+Cu(+1)    Cu+1      0         Cu
+Cu(+2)    Cu+2      0         Cu
+Dy        Dy+3      0         Dy        162.5
+Dy(+2)    Dy+2      0         Dy
+Dy(+3)    Dy+3      0         Dy
+E         e-        1         0         0
+Er        Er+3      0         Er        167.26
+Er(+2)    Er+2      0         Er
+Er(+3)    Er+3      0         Er
+Ethylene  Ethylene  0         Ethylene  28.0536
+Eu        Eu+3      0         Eu        151.965
+Eu(+2)    Eu+2      0         Eu
+Eu(+3)    Eu+3      0         Eu
+F         F-        0         F         18.9984
+Fe        Fe+2      0         Fe        55.847
+Fe(+2)    Fe+2      0         Fe
+Fe(+3)    Fe+3      -2        Fe
+Ga        Ga+3      0         Ga        69.723
+Gd        Gd+3      0         Gd        157.25
+Gd(+2)    Gd+2      0         Gd
+Gd(+3)    Gd+3      0         Gd
+H         H+        -1        H         1.0079
+H(0)      H2        0         H
+H(+1)     H+        -1        0
+He        He        0         He        4.0026
+He(0)     He        0         He
+Hf        Hf+4      0         Hf        178.49
+Hg        Hg+2      0         Hg        200.59
+Hg(+1)    Hg2+2     0         Hg
+Hg(+2)    Hg+2      0         Hg
+Ho        Ho+3      0         Ho        164.9303
+Ho(+2)    Ho+2      0         Ho
+Ho(+3)    Ho+3      0         Ho
+I         I-        0         I         126.9045
+I(-03)    I3-       0         I
+I(-1)     I-        0         I
+I(+1)     IO-       0         I
+I(+5)     IO3-      0         I
+I(+7)     IO4-      0         I
+In        In+3      0         In        114.82
+K         K+        0         K         39.0983
+Kr        Kr        0         Kr        83.8
+Kr(0)     Kr        0         Kr
+La        La+3      0         La        138.9055
+La(2)     La+2      0         La
+La(3)     La+3      0         La
+Li        Li+       0         Li        6.941
+Lu        Lu+3      0         Lu        174.967
+Mg        Mg+2      0         Mg        24.305
+Mn        Mn+2      0         Mn        54.938
+Mn(+2)    Mn+2      0         Mn
+Mn(+3)    Mn+3      0         Mn
+Mn(+6)    MnO4-2    0         Mn
+Mn(+7)    MnO4-     0         Mn
+Mo        MoO4-2    0         Mo        95.94
+N         NH3       1         N         14.0067
+N(-3)     NH3       1         N
+N(-03)    N3-       0         N
+N(0)      N2        0         N
+N(+3)     NO2-      0         N
+N(+5)     NO3-      0         N
+Na        Na+       0         Na        22.9898
+Nd        Nd+3      0         Nd        144.24
+Nd(+2)    Nd+2      0         Nd
+Nd(+3)    Nd+3      0         Nd
+Ne        Ne        0         Ne        20.1797
+#Ne(0)              Ne                  0.0       Ne
+Ni        Ni+2      0         Ni        58.69
+Np        Np+4      0         Np        237.048
+Np(+3)    Np+3      0         Np
+Np(+4)    Np+4      0         Np
+Np(+5)    NpO2+     0         Np
+Np(+6)    NpO2+2    0         Np
+O         H2O       0         O         15.994
+O(-2)     H2O       0         0
+O(0)      O2        0         O
+O_phthalate O_phthalate-2 0   1         1
+P         HPO4-2    2         P         30.9738
+P(-3)     PH4+      0         P
+P(5)      HPO4-2    2         P
+Pb        Pb+2      0         Pb        207.2
+Pb(+2)    Pb+2      0         Pb
+Pb(+4)    Pb+4      0         Pb
+Pd        Pd+2      0         Pd        106.42
+Pm        Pm+3      0         Pm        147
+Pm(+2)    Pm+2      0         Pm
+Pm(+3)    Pm+3      0         Pm
+Pr        Pr+3      0         Pr        140.9076
+Pr(+2)    Pr+2      0         Pr
+Pr(+3)    Pr+3      0         Pr
+Pu        Pu+4      0         Pu        244
+Pu(+3)    Pu+3      0         Pu
+Pu(+4)    Pu+4      0         Pu
+Pu(+5)    PuO2+     0         Pu
+Pu(+6)    PuO2+2    0         Pu
+Ra        Ra+2      0         Ra        226.025
+Rb        Rb+       0         Rb        85.4678
+Re        ReO4-     0         Re        186.207
+Rn        Rn        0         Rn        222
+Ru        RuO4-2    0         Ru        101.07
+Ru(+2)    Ru+2      0         Ru
+Ru(+3)    Ru+3      0         Ru
+Ru(+4)    Ru(OH)2+2 0         Ru
+Ru(+6)    RuO4-2    0         Ru
+Ru(+7)    RuO4-     0         Ru
+Ru(+8)    RuO4      0         Ru
+S         SO4-2     0         SO4       32.066
+S(-2)     HS-       1         S
+S(+2)     S2O3-2    0         S
+S(+3)     S2O4-2    0         S
+S(+4)     SO3-2     0         S
+S(+5)     S2O5-2    0         S
+S(+6)     SO4-2     0         SO4
+S(+7)     S2O8-2    0         S
+S(+8)     HSO5-     0         S
+Sb        Sb(OH)3   0         Sb        121.75
+Sc        Sc+3      0         Sc        44.9559
+Se        SeO3-2    0         Se        78.96
+Se(-2)    HSe-      0         Se
+Se(+4)    SeO3-2    0         Se
+Se(+6)    SeO4-2    0         Se
+Si        SiO2      0         SiO2      28.0855
+Sm        Sm+3      0         Sm        150.36
+Sm(+2)    Sm+2      0         Sm
+Sm(+3)    Sm+3      0         Sm
+Sn        Sn+2      0         Sn        118.71
+Sn(+2)    Sn+2      0         Sn
+Sn(+4)    Sn+4      0         Sn
+Sr        Sr+2      0         Sr        87.62
+Tb        Tb+3      0         Tb        158.9253
+Tb(+2)    Tb+2      0         Tb
+Tb(+3)    Tb+3      0         Tb
+Tc        TcO4-     0         Tc        98
+Tc(+3)    Tc+3      0         Tc
+Tc(+4)    TcO+2     0         Tc
+Tc(+5)    TcO4-3    0         Tc
+Tc(+6)    TcO4-2    0         Tc
+Tc(+7)    TcO4-     0         Tc
+Thiocyanate Thiocyanate- 0    SCN       58
+Th        Th+4      0         Th        232.0381
+Ti        Ti(OH)4   0         Ti        47.88
+Tl        Tl+       0         Tl        204.3833
+Tl(+1)    Tl+       0         Tl
+Tl(+3)    Tl+3      0         Tl
+Tm        Tm+3      0         Tm        168.9342
+Tm(+2)    Tm+2      0         Tm
+Tm(+3)    Tm+3      0         Tm
+U         UO2+2     0         U         238.0289
+U(+3)     U+3       0         U
+U(+4)     U+4       0         U
+U(+5)     UO2+      0         U
+U(+6)     UO2+2     0         U
+V         VO+2      0         V         50.9415
+V(+3)     V+3       0         V
+V(+4)     VO+2      0         V
+V(+5)     VO2+      0         V
+W         WO4-2     0         W         183.85
+Xe        Xe        0         Xe        131.29
+Xe(0)     Xe        0         Xe
+Y         Y+3       0         Y         88.9059
+Yb        Yb+3      0         Yb        173.04
+Yb(+2)    Yb+2      0         Yb
+Yb(+3)    Yb+3      0         Yb
+Zn        Zn+2      0         Zn        65.39
+Zr        Zr(OH)2+2 0         Zr        91.224
 
 SOLUTION_SPECIES
 
 HAcetate = HAcetate
-	-llnl_gamma 3
-	log_k 0
-	-delta_H 0 kJ/mol # Calculated enthalpy of reaction HAcetate
-#	Enthalpy of formation:	-116.1 kcal/mol
+          -llnl_gamma 3
+          log_k 0
+          -delta_H 0 kJ/mol # Calculated enthalpy of reaction HAcetate
+#         Enthalpy of formation:        -116.1 kcal/mol
 Ag+ = Ag+
-	-llnl_gamma 2.5
-	log_k 0
-	-delta_H 0 kJ/mol # Calculated enthalpy of reaction Ag+
-#	Enthalpy of formation:	25.275 kcal/mol
+          -llnl_gamma 2.5
+          log_k 0
+          -delta_H 0 kJ/mol # Calculated enthalpy of reaction Ag+
+#         Enthalpy of formation:        25.275 kcal/mol
 Al+3 = Al+3
-	-llnl_gamma 9
-	log_k 0
-	-delta_H 0 kJ/mol # Calculated enthalpy of reaction Al+3
-#	Enthalpy of formation:	-128.681 kcal/mol
+          -llnl_gamma 9
+          log_k 0
+          -delta_H 0 kJ/mol # Calculated enthalpy of reaction Al+3
+#         Enthalpy of formation:        -128.681 kcal/mol
 Am+3 = Am+3
-	-llnl_gamma 5
-	log_k 0
-	-delta_H 0 kJ/mol # Calculated enthalpy of reaction Am+3
-#	Enthalpy of formation:	-616.7 kJ/mol
+          -llnl_gamma 5
+          log_k 0
+          -delta_H 0 kJ/mol # Calculated enthalpy of reaction Am+3
+#         Enthalpy of formation:        -616.7 kJ/mol
 Ar = Ar
-	-llnl_gamma 3
-	log_k 0
-	-delta_H 0 kJ/mol # Calculated enthalpy of reaction Ar
-#	Enthalpy of formation:	-2.87 kcal/mol
+          -llnl_gamma 3
+          log_k 0
+          -delta_H 0 kJ/mol # Calculated enthalpy of reaction Ar
+#         Enthalpy of formation:        -2.87 kcal/mol
 Au+ = Au+
-	-llnl_gamma 4
-	log_k 0
-	-delta_H 0 kJ/mol # Calculated enthalpy of reaction Au+
-#	Enthalpy of formation:	47.58 kcal/mol
+          -llnl_gamma 4
+          log_k 0
+          -delta_H 0 kJ/mol # Calculated enthalpy of reaction Au+
+#         Enthalpy of formation:        47.58 kcal/mol
 B(OH)3 = B(OH)3
-	-llnl_gamma 3
-	log_k 0
-	-delta_H 0 kJ/mol # Calculated enthalpy of reaction B(OH)3
-#	Enthalpy of formation:	-256.82 kcal/mol
+          -llnl_gamma 3
+          log_k 0
+          -delta_H 0 kJ/mol # Calculated enthalpy of reaction B(OH)3
+#         Enthalpy of formation:        -256.82 kcal/mol
 Ba+2 = Ba+2
-	-llnl_gamma 5
-	log_k 0
-	-delta_H 0 kJ/mol # Calculated enthalpy of reaction Ba+2
-#	Enthalpy of formation:	-128.5 kcal/mol
+          -llnl_gamma 5
+          log_k 0
+          -delta_H 0 kJ/mol # Calculated enthalpy of reaction Ba+2
+#         Enthalpy of formation:        -128.5 kcal/mol
 Be+2 = Be+2
-	-llnl_gamma 8
-	log_k 0
-	-delta_H 0 kJ/mol # Calculated enthalpy of reaction Be+2
-#	Enthalpy of formation:	-91.5 kcal/mol
+          -llnl_gamma 8
+          log_k 0
+          -delta_H 0 kJ/mol # Calculated enthalpy of reaction Be+2
+#         Enthalpy of formation:        -91.5 kcal/mol
 Br- = Br-
-	-llnl_gamma 3
-	log_k 0
-	-delta_H 0 kJ/mol # Calculated enthalpy of reaction Br-
-#	Enthalpy of formation:	-29.04 kcal/mol
+          -llnl_gamma 3
+          log_k 0
+          -delta_H 0 kJ/mol # Calculated enthalpy of reaction Br-
+#         Enthalpy of formation:        -29.04 kcal/mol
 Ca+2 = Ca+2
-	-llnl_gamma 6
-	log_k 0
-	-delta_H 0 kJ/mol # Calculated enthalpy of reaction Ca+2
-#	Enthalpy of formation:	-129.8 kcal/mol
+          -llnl_gamma 6
+          log_k 0
+          -delta_H 0 kJ/mol # Calculated enthalpy of reaction Ca+2
+#         Enthalpy of formation:        -129.8 kcal/mol
 Cd+2 = Cd+2
-	-llnl_gamma 5
-	log_k 0
-	-delta_H 0 kJ/mol # Calculated enthalpy of reaction Cd+2
-#	Enthalpy of formation:	-18.14 kcal/mol
+          -llnl_gamma 5
+          log_k 0
+          -delta_H 0 kJ/mol # Calculated enthalpy of reaction Cd+2
+#         Enthalpy of formation:        -18.14 kcal/mol
 Ce+3 = Ce+3
-	-llnl_gamma 9
-	log_k 0
-	-delta_H 0 kJ/mol # Calculated enthalpy of reaction Ce+3
-#	Enthalpy of formation:	-167.4 kcal/mol
+          -llnl_gamma 9
+          log_k 0
+          -delta_H 0 kJ/mol # Calculated enthalpy of reaction Ce+3
+#         Enthalpy of formation:        -167.4 kcal/mol
 Cl- = Cl-
-	-llnl_gamma 3
-	log_k 0
-	-delta_H 0 kJ/mol # Calculated enthalpy of reaction Cl-
-#	Enthalpy of formation:	-39.933 kcal/mol
+          -llnl_gamma 3
+          log_k 0
+          -delta_H 0 kJ/mol # Calculated enthalpy of reaction Cl-
+#         Enthalpy of formation:        -39.933 kcal/mol
 Co+2 = Co+2
-	-llnl_gamma 6
-	log_k 0
-	-delta_H 0 kJ/mol # Calculated enthalpy of reaction Co+2
-#	Enthalpy of formation:	-13.9 kcal/mol
+          -llnl_gamma 6
+          log_k 0
+          -delta_H 0 kJ/mol # Calculated enthalpy of reaction Co+2
+#         Enthalpy of formation:        -13.9 kcal/mol
 CrO4-2 = CrO4-2
-	-llnl_gamma 4
-	log_k 0
-	-delta_H 0 kJ/mol # Calculated enthalpy of reaction CrO4-2
-#	Enthalpy of formation:	-210.6 kcal/mol
+          -llnl_gamma 4
+          log_k 0
+          -delta_H 0 kJ/mol # Calculated enthalpy of reaction CrO4-2
+#         Enthalpy of formation:        -210.6 kcal/mol
 Cs+ = Cs+
-	-llnl_gamma 2.5
-	log_k 0
-	-delta_H 0 kJ/mol # Calculated enthalpy of reaction Cs+
-#	Enthalpy of formation:	-61.67 kcal/mol
+          -llnl_gamma 2.5
+          log_k 0
+          -delta_H 0 kJ/mol # Calculated enthalpy of reaction Cs+
+#         Enthalpy of formation:        -61.67 kcal/mol
 Cu+2 = Cu+2
-	-llnl_gamma 6
-	log_k 0
-	-delta_H 0 kJ/mol # Calculated enthalpy of reaction Cu+2
-#	Enthalpy of formation:	15.7 kcal/mol
+          -llnl_gamma 6
+          log_k 0
+          -delta_H 0 kJ/mol # Calculated enthalpy of reaction Cu+2
+#         Enthalpy of formation:        15.7 kcal/mol
 Dy+3 = Dy+3
-	-llnl_gamma 5
-	log_k 0
-	-delta_H 0 kJ/mol # Calculated enthalpy of reaction Dy+3
-#	Enthalpy of formation:	-166.5 kcal/mol
+          -llnl_gamma 5
+          log_k 0
+          -delta_H 0 kJ/mol # Calculated enthalpy of reaction Dy+3
+#         Enthalpy of formation:        -166.5 kcal/mol
 e- = e-
-	log_k 0
-	-delta_H 0 kJ/mol # Calculated enthalpy of reaction e-
-#	Enthalpy of formation:	-0 kJ/mol
+          log_k 0
+          -delta_H 0 kJ/mol # Calculated enthalpy of reaction e-
+#         Enthalpy of formation:        -0 kJ/mol
 Er+3 = Er+3
-	-llnl_gamma 5
-	log_k 0
-	-delta_H 0 kJ/mol # Calculated enthalpy of reaction Er+3
-#	Enthalpy of formation:	-168.5 kcal/mol
+          -llnl_gamma 5
+          log_k 0
+          -delta_H 0 kJ/mol # Calculated enthalpy of reaction Er+3
+#         Enthalpy of formation:        -168.5 kcal/mol
 Ethylene = Ethylene
-	-llnl_gamma 3
-	log_k 0
-	-delta_H 0 kJ/mol # Calculated enthalpy of reaction Ethylene
-#	Enthalpy of formation:	8.57 kcal/mol
+          -llnl_gamma 3
+          log_k 0
+          -delta_H 0 kJ/mol # Calculated enthalpy of reaction Ethylene
+#         Enthalpy of formation:        8.57 kcal/mol
 Eu+3 = Eu+3
-	-llnl_gamma 5
-	log_k 0
-	-delta_H 0 kJ/mol # Calculated enthalpy of reaction Eu+3
-#	Enthalpy of formation:	-144.7 kcal/mol
+          -llnl_gamma 5
+          log_k 0
+          -delta_H 0 kJ/mol # Calculated enthalpy of reaction Eu+3
+#         Enthalpy of formation:        -144.7 kcal/mol
 F- = F-
-	-llnl_gamma 3.5
-	log_k 0
-	-delta_H 0 kJ/mol # Calculated enthalpy of reaction F-
-#	Enthalpy of formation:	-80.15 kcal/mol
+          -llnl_gamma 3.5
+          log_k 0
+          -delta_H 0 kJ/mol # Calculated enthalpy of reaction F-
+#         Enthalpy of formation:        -80.15 kcal/mol
 Fe+2 = Fe+2
-	-llnl_gamma 6
-	log_k 0
-	-delta_H 0 kJ/mol # Calculated enthalpy of reaction Fe+2
-#	Enthalpy of formation:	-22.05 kcal/mol
+          -llnl_gamma 6
+          log_k 0
+          -delta_H 0 kJ/mol # Calculated enthalpy of reaction Fe+2
+#         Enthalpy of formation:        -22.05 kcal/mol
 Ga+3 = Ga+3
-	-llnl_gamma 5
-	log_k 0
-	-delta_H 0 kJ/mol # Calculated enthalpy of reaction Ga+3
-#	Enthalpy of formation:	-50.6 kcal/mol
+          -llnl_gamma 5
+          log_k 0
+          -delta_H 0 kJ/mol # Calculated enthalpy of reaction Ga+3
+#         Enthalpy of formation:        -50.6 kcal/mol
 Gd+3 = Gd+3
-	-llnl_gamma 5
-	log_k 0
-	-delta_H 0 kJ/mol # Calculated enthalpy of reaction Gd+3
-#	Enthalpy of formation:	-164.2 kcal/mol
+          -llnl_gamma 5
+          log_k 0
+          -delta_H 0 kJ/mol # Calculated enthalpy of reaction Gd+3
+#         Enthalpy of formation:        -164.2 kcal/mol
 H+ = H+
-	-llnl_gamma 9
-	log_k 0
-	-delta_H 0 kJ/mol # Calculated enthalpy of reaction H+
-#	Enthalpy of formation:	-0 kJ/mol
+          -llnl_gamma 9
+          log_k 0
+          -delta_H 0 kJ/mol # Calculated enthalpy of reaction H+
+#         Enthalpy of formation:        -0 kJ/mol
 He = He
-	-llnl_gamma 3
-	log_k 0
-	-delta_H 0 kJ/mol # Calculated enthalpy of reaction He
-#	Enthalpy of formation:	-0.15 kcal/mol
+          -llnl_gamma 3
+          log_k 0
+          -delta_H 0 kJ/mol # Calculated enthalpy of reaction He
+#         Enthalpy of formation:        -0.15 kcal/mol
 H2AsO4- = H2AsO4-
-	-llnl_gamma 4
-	log_k 0
-	-delta_H 0 kJ/mol # Calculated enthalpy of reaction H2AsO4-
-#	Enthalpy of formation:	-217.39 kcal/mol
+          -llnl_gamma 4
+          log_k 0
+          -delta_H 0 kJ/mol # Calculated enthalpy of reaction H2AsO4-
+#         Enthalpy of formation:        -217.39 kcal/mol
 HCO3- = HCO3-
-	-llnl_gamma 4
-	log_k 0
-	-delta_H 0 kJ/mol # Calculated enthalpy of reaction HCO3-
-#	Enthalpy of formation:	-164.898 kcal/mol
+          -llnl_gamma 4
+          log_k 0
+          -delta_H 0 kJ/mol # Calculated enthalpy of reaction HCO3-
+#         Enthalpy of formation:        -164.898 kcal/mol
 HPO4-2 = HPO4-2
-	-llnl_gamma 4
-	log_k 0
-	-delta_H 0 kJ/mol # Calculated enthalpy of reaction HPO4-2
-#	Enthalpy of formation:	-308.815 kcal/mol
+          -llnl_gamma 4
+          log_k 0
+          -delta_H 0 kJ/mol # Calculated enthalpy of reaction HPO4-2
+#         Enthalpy of formation:        -308.815 kcal/mol
 Hf+4 = Hf+4
-	log_k 0
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Hf+4
-#	Enthalpy of formation:	-0 kcal/mol
+          log_k 0
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Hf+4
+#         Enthalpy of formation:        -0 kcal/mol
 Hg+2 = Hg+2
-	-llnl_gamma 5
-	log_k 0
-	-delta_H 0 kJ/mol # Calculated enthalpy of reaction Hg+2
-#	Enthalpy of formation:	40.67 kcal/mol
+          -llnl_gamma 5
+          log_k 0
+          -delta_H 0 kJ/mol # Calculated enthalpy of reaction Hg+2
+#         Enthalpy of formation:        40.67 kcal/mol
 Ho+3 = Ho+3
-	-llnl_gamma 5
-	log_k 0
-	-delta_H 0 kJ/mol # Calculated enthalpy of reaction Ho+3
-#	Enthalpy of formation:	-169 kcal/mol
+          -llnl_gamma 5
+          log_k 0
+          -delta_H 0 kJ/mol # Calculated enthalpy of reaction Ho+3
+#         Enthalpy of formation:        -169 kcal/mol
 I- = I-
-	-llnl_gamma 3
-	log_k 0
-	-delta_H 0 kJ/mol # Calculated enthalpy of reaction I-
-#	Enthalpy of formation:	-13.6 kcal/mol
+          -llnl_gamma 3
+          log_k 0
+          -delta_H 0 kJ/mol # Calculated enthalpy of reaction I-
+#         Enthalpy of formation:        -13.6 kcal/mol
 In+3 = In+3
-	-llnl_gamma 9
-	log_k 0
-	-delta_H 0 kJ/mol # Calculated enthalpy of reaction In+3
-#	Enthalpy of formation:	-25 kcal/mol
+          -llnl_gamma 9
+          log_k 0
+          -delta_H 0 kJ/mol # Calculated enthalpy of reaction In+3
+#         Enthalpy of formation:        -25 kcal/mol
 K+ = K+
-	-llnl_gamma 3
-	log_k 0
-	-delta_H 0 kJ/mol # Calculated enthalpy of reaction K+
-#	Enthalpy of formation:	-60.27 kcal/mol
+          -llnl_gamma 3
+          log_k 0
+          -delta_H 0 kJ/mol # Calculated enthalpy of reaction K+
+#         Enthalpy of formation:        -60.27 kcal/mol
 Kr = Kr
-	-llnl_gamma 3
-	log_k 0
-	-delta_H 0 kJ/mol # Calculated enthalpy of reaction Kr
-#	Enthalpy of formation:	-3.65 kcal/mol
+          -llnl_gamma 3
+          log_k 0
+          -delta_H 0 kJ/mol # Calculated enthalpy of reaction Kr
+#         Enthalpy of formation:        -3.65 kcal/mol
 La+3 = La+3
-	-llnl_gamma 9
-	log_k 0
-	-delta_H 0 kJ/mol # Calculated enthalpy of reaction La+3
-#	Enthalpy of formation:	-169.6 kcal/mol
+          -llnl_gamma 9
+          log_k 0
+          -delta_H 0 kJ/mol # Calculated enthalpy of reaction La+3
+#         Enthalpy of formation:        -169.6 kcal/mol
 Li+ = Li+
-	-llnl_gamma 6
-	log_k 0
-	-delta_H 0 kJ/mol # Calculated enthalpy of reaction Li+
-#	Enthalpy of formation:	-66.552 kcal/mol
+          -llnl_gamma 6
+          log_k 0
+          -delta_H 0 kJ/mol # Calculated enthalpy of reaction Li+
+#         Enthalpy of formation:        -66.552 kcal/mol
 Lu+3 = Lu+3
-	-llnl_gamma 5
-	log_k 0
-	-delta_H 0 kJ/mol # Calculated enthalpy of reaction Lu+3
-#	Enthalpy of formation:	-167.9 kcal/mol
+          -llnl_gamma 5
+          log_k 0
+          -delta_H 0 kJ/mol # Calculated enthalpy of reaction Lu+3
+#         Enthalpy of formation:        -167.9 kcal/mol
 Mg+2 = Mg+2
-	-llnl_gamma 8
-	log_k 0
-	-delta_H 0 kJ/mol # Calculated enthalpy of reaction Mg+2
-#	Enthalpy of formation:	-111.367 kcal/mol
+          -llnl_gamma 8
+          log_k 0
+          -delta_H 0 kJ/mol # Calculated enthalpy of reaction Mg+2
+#         Enthalpy of formation:        -111.367 kcal/mol
 Mn+2 = Mn+2
-	-llnl_gamma 6
-	log_k 0
-	-delta_H 0 kJ/mol # Calculated enthalpy of reaction Mn+2
-#	Enthalpy of formation:	-52.724 kcal/mol
+          -llnl_gamma 6
+          log_k 0
+          -delta_H 0 kJ/mol # Calculated enthalpy of reaction Mn+2
+#         Enthalpy of formation:        -52.724 kcal/mol
 MoO4-2 = MoO4-2
-	-llnl_gamma 4.5
-	log_k 0
-	-delta_H 0 kJ/mol # Calculated enthalpy of reaction MoO4-2
-#	Enthalpy of formation:	-238.5 kcal/mol
+          -llnl_gamma 4.5
+          log_k 0
+          -delta_H 0 kJ/mol # Calculated enthalpy of reaction MoO4-2
+#         Enthalpy of formation:        -238.5 kcal/mol
 NH3 = NH3
-	-llnl_gamma 3
-	log_k 0
-	-delta_H 0 kJ/mol # Calculated enthalpy of reaction NH3
-#	Enthalpy of formation:	-19.44 kcal/mol
+          -llnl_gamma 3
+          log_k 0
+          -delta_H 0 kJ/mol # Calculated enthalpy of reaction NH3
+#         Enthalpy of formation:        -19.44 kcal/mol
 Na+ = Na+
-	-llnl_gamma 4
-	log_k 0
-	-delta_H 0 kJ/mol # Calculated enthalpy of reaction Na+
-#	Enthalpy of formation:	-57.433 kcal/mol
+          -llnl_gamma 4
+          log_k 0
+          -delta_H 0 kJ/mol # Calculated enthalpy of reaction Na+
+#         Enthalpy of formation:        -57.433 kcal/mol
 Nd+3 = Nd+3
-	-llnl_gamma 9
-	log_k 0
-	-delta_H 0 kJ/mol # Calculated enthalpy of reaction Nd+3
-#	Enthalpy of formation:	-166.5 kcal/mol
+          -llnl_gamma 9
+          log_k 0
+          -delta_H 0 kJ/mol # Calculated enthalpy of reaction Nd+3
+#         Enthalpy of formation:        -166.5 kcal/mol
 Ne = Ne
-	-llnl_gamma 3
-	log_k 0
-	-delta_H 0 kJ/mol # Calculated enthalpy of reaction Ne
-#	Enthalpy of formation:	-0.87 kcal/mol
+          -llnl_gamma 3
+          log_k 0
+          -delta_H 0 kJ/mol # Calculated enthalpy of reaction Ne
+#         Enthalpy of formation:        -0.87 kcal/mol
 Ni+2 = Ni+2
-	-llnl_gamma 6
-	log_k 0
-	-delta_H 0 kJ/mol # Calculated enthalpy of reaction Ni+2
-#	Enthalpy of formation:	-12.9 kcal/mol
+          -llnl_gamma 6
+          log_k 0
+          -delta_H 0 kJ/mol # Calculated enthalpy of reaction Ni+2
+#         Enthalpy of formation:        -12.9 kcal/mol
 Np+4 = Np+4
-	-llnl_gamma 5.5
-	log_k 0
-	-delta_H 0 kJ/mol # Calculated enthalpy of reaction Np+4
-#	Enthalpy of formation:	-556.001 kJ/mol
+          -llnl_gamma 5.5
+          log_k 0
+          -delta_H 0 kJ/mol # Calculated enthalpy of reaction Np+4
+#         Enthalpy of formation:        -556.001 kJ/mol
 H2O = H2O
-	-llnl_gamma 3
+          -llnl_gamma 3
         log_k 0
-	-delta_H 0 kJ/mol # Calculated enthalpy of reaction H2O
-#	Enthalpy of formation:	-68.317 kcal/mol
+          -delta_H 0 kJ/mol # Calculated enthalpy of reaction H2O
+#         Enthalpy of formation:        -68.317 kcal/mol
 O_phthalate-2 = O_phthalate-2
-	-llnl_gamma 4
-	log_k 0
-	-delta_H 0 # Not possible to calculate enthalpy of reaction O_phthalate-2
-#	Enthalpy of formation:	-0 kcal/mol
+          -llnl_gamma 4
+          log_k 0
+          -delta_H 0 # Not possible to calculate enthalpy of reaction O_phthalate-2
+#         Enthalpy of formation:        -0 kcal/mol
 Pb+2 = Pb+2
-	-llnl_gamma 4.5
-	log_k 0
-	-delta_H 0 kJ/mol # Calculated enthalpy of reaction Pb+2
-#	Enthalpy of formation:	0.22 kcal/mol
+          -llnl_gamma 4.5
+          log_k 0
+          -delta_H 0 kJ/mol # Calculated enthalpy of reaction Pb+2
+#         Enthalpy of formation:        0.22 kcal/mol
 Pd+2 = Pd+2
-	-llnl_gamma 4.5
-	log_k 0
-	-delta_H 0 kJ/mol # Calculated enthalpy of reaction Pd+2
-#	Enthalpy of formation:	42.08 kcal/mol
+          -llnl_gamma 4.5
+          log_k 0
+          -delta_H 0 kJ/mol # Calculated enthalpy of reaction Pd+2
+#         Enthalpy of formation:        42.08 kcal/mol
 Pm+3 = Pm+3
-	log_k 0
-	-delta_H 0 kJ/mol # Calculated enthalpy of reaction Pm+3
-#	Enthalpy of formation:	-688 kJ/mol
+          log_k 0
+          -delta_H 0 kJ/mol # Calculated enthalpy of reaction Pm+3
+#         Enthalpy of formation:        -688 kJ/mol
 Pr+3 = Pr+3
-	-llnl_gamma 9
-	log_k 0
-	-delta_H 0 kJ/mol # Calculated enthalpy of reaction Pr+3
-#	Enthalpy of formation:	-168.8 kcal/mol
+          -llnl_gamma 9
+          log_k 0
+          -delta_H 0 kJ/mol # Calculated enthalpy of reaction Pr+3
+#         Enthalpy of formation:        -168.8 kcal/mol
 Pu+4 = Pu+4
-	-llnl_gamma 5.5
-	log_k 0
-	-delta_H 0 kJ/mol # Calculated enthalpy of reaction Pu+4
-#	Enthalpy of formation:	-535.893 kJ/mol
+          -llnl_gamma 5.5
+          log_k 0
+          -delta_H 0 kJ/mol # Calculated enthalpy of reaction Pu+4
+#         Enthalpy of formation:        -535.893 kJ/mol
 Ra+2 = Ra+2
-	-llnl_gamma 5
-	log_k 0
-	-delta_H 0 kJ/mol # Calculated enthalpy of reaction Ra+2
-#	Enthalpy of formation:	-126.1 kcal/mol
+          -llnl_gamma 5
+          log_k 0
+          -delta_H 0 kJ/mol # Calculated enthalpy of reaction Ra+2
+#         Enthalpy of formation:        -126.1 kcal/mol
 Rb+ = Rb+
-	-llnl_gamma 2.5
-	log_k 0
-	-delta_H 0 kJ/mol # Calculated enthalpy of reaction Rb+
-#	Enthalpy of formation:	-60.02 kcal/mol
+          -llnl_gamma 2.5
+          log_k 0
+          -delta_H 0 kJ/mol # Calculated enthalpy of reaction Rb+
+#         Enthalpy of formation:        -60.02 kcal/mol
 ReO4- = ReO4-
-	-llnl_gamma 4
-	log_k 0
-	-delta_H 0 kJ/mol # Calculated enthalpy of reaction ReO4-
-#	Enthalpy of formation:	-188.2 kcal/mol
+          -llnl_gamma 4
+          log_k 0
+          -delta_H 0 kJ/mol # Calculated enthalpy of reaction ReO4-
+#         Enthalpy of formation:        -188.2 kcal/mol
 Rn = Rn
-	-llnl_gamma 3
-	log_k 0
-	-delta_H 0 kJ/mol # Calculated enthalpy of reaction Rn
-#	Enthalpy of formation:	-5 kcal/mol
+          -llnl_gamma 3
+          log_k 0
+          -delta_H 0 kJ/mol # Calculated enthalpy of reaction Rn
+#         Enthalpy of formation:        -5 kcal/mol
 RuO4-2 = RuO4-2
-	-llnl_gamma 4
-	log_k 0
-	-delta_H 0 kJ/mol # Calculated enthalpy of reaction RuO4-2
-#	Enthalpy of formation:	-457.075 kJ/mol
+          -llnl_gamma 4
+          log_k 0
+          -delta_H 0 kJ/mol # Calculated enthalpy of reaction RuO4-2
+#         Enthalpy of formation:        -457.075 kJ/mol
 SO4-2 = SO4-2
-	-llnl_gamma 4
-	log_k 0
-	-delta_H 0 kJ/mol # Calculated enthalpy of reaction SO4-2
-#	Enthalpy of formation:	-217.4 kcal/mol
+          -llnl_gamma 4
+          log_k 0
+          -delta_H 0 kJ/mol # Calculated enthalpy of reaction SO4-2
+#         Enthalpy of formation:        -217.4 kcal/mol
 Sb(OH)3 = Sb(OH)3
-	-llnl_gamma 3
-	log_k 0
-	-delta_H 0 kJ/mol # Calculated enthalpy of reaction Sb(OH)3
-#	Enthalpy of formation:	-773.789 kJ/mol
+          -llnl_gamma 3
+          log_k 0
+          -delta_H 0 kJ/mol # Calculated enthalpy of reaction Sb(OH)3
+#         Enthalpy of formation:        -773.789 kJ/mol
 Sc+3 = Sc+3
-	-llnl_gamma 9
-	log_k 0
-	-delta_H 0 kJ/mol # Calculated enthalpy of reaction Sc+3
-#	Enthalpy of formation:	-146.8 kcal/mol
+          -llnl_gamma 9
+          log_k 0
+          -delta_H 0 kJ/mol # Calculated enthalpy of reaction Sc+3
+#         Enthalpy of formation:        -146.8 kcal/mol
 SeO3-2 = SeO3-2
-	-llnl_gamma 4
-	log_k 0
-	-delta_H 0 kJ/mol # Calculated enthalpy of reaction SeO3-2
-#	Enthalpy of formation:	-121.7 kcal/mol
+          -llnl_gamma 4
+          log_k 0
+          -delta_H 0 kJ/mol # Calculated enthalpy of reaction SeO3-2
+#         Enthalpy of formation:        -121.7 kcal/mol
 SiO2 = SiO2
-	-llnl_gamma 3
-	log_k 0
-	-delta_H 0 kJ/mol # Calculated enthalpy of reaction SiO2
-#	Enthalpy of formation:	-209.775 kcal/mol
+          -llnl_gamma 3
+          log_k 0
+          -delta_H 0 kJ/mol # Calculated enthalpy of reaction SiO2
+#         Enthalpy of formation:        -209.775 kcal/mol
 Sm+3 = Sm+3
-	-llnl_gamma 9
-	log_k 0
-	-delta_H 0 kJ/mol # Calculated enthalpy of reaction Sm+3
-#	Enthalpy of formation:	-165.2 kcal/mol
+          -llnl_gamma 9
+          log_k 0
+          -delta_H 0 kJ/mol # Calculated enthalpy of reaction Sm+3
+#         Enthalpy of formation:        -165.2 kcal/mol
 Sn+2 = Sn+2
-	-llnl_gamma 6
-	log_k 0
-	-delta_H 0 kJ/mol # Calculated enthalpy of reaction Sn+2
-#	Enthalpy of formation:	-2.1 kcal/mol
+          -llnl_gamma 6
+          log_k 0
+          -delta_H 0 kJ/mol # Calculated enthalpy of reaction Sn+2
+#         Enthalpy of formation:        -2.1 kcal/mol
 Sr+2 = Sr+2
-	-llnl_gamma 5
-	log_k 0
-	-delta_H 0 kJ/mol # Calculated enthalpy of reaction Sr+2
-#	Enthalpy of formation:	-131.67 kcal/mol
+          -llnl_gamma 5
+          log_k 0
+          -delta_H 0 kJ/mol # Calculated enthalpy of reaction Sr+2
+#         Enthalpy of formation:        -131.67 kcal/mol
 Tb+3 = Tb+3
-	-llnl_gamma 5
-	log_k 0
-	-delta_H 0 kJ/mol # Calculated enthalpy of reaction Tb+3
-#	Enthalpy of formation:	-166.9 kcal/mol
+          -llnl_gamma 5
+          log_k 0
+          -delta_H 0 kJ/mol # Calculated enthalpy of reaction Tb+3
+#         Enthalpy of formation:        -166.9 kcal/mol
 TcO4- = TcO4-
-	-llnl_gamma 4
-	log_k 0
-	-delta_H 0 kJ/mol # Calculated enthalpy of reaction TcO4-
-#	Enthalpy of formation:	-716.269 kJ/mol
+          -llnl_gamma 4
+          log_k 0
+          -delta_H 0 kJ/mol # Calculated enthalpy of reaction TcO4-
+#         Enthalpy of formation:        -716.269 kJ/mol
 Th+4 = Th+4
-	-llnl_gamma 11
-	log_k 0
-	-delta_H 0 kJ/mol # Calculated enthalpy of reaction Th+4
-#	Enthalpy of formation:	-183.8 kcal/mol
+          -llnl_gamma 11
+          log_k 0
+          -delta_H 0 kJ/mol # Calculated enthalpy of reaction Th+4
+#         Enthalpy of formation:        -183.8 kcal/mol
 Ti(OH)4 = Ti(OH)4
-	-llnl_gamma 3
-	log_k 0
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Ti(OH)4
-#	Enthalpy of formation:	-0 kcal/mol
+          -llnl_gamma 3
+          log_k 0
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Ti(OH)4
+#         Enthalpy of formation:        -0 kcal/mol
 Tl+ = Tl+
-	-llnl_gamma 2.5
-	log_k 0
-	-delta_H 0 kJ/mol # Calculated enthalpy of reaction Tl+
-#	Enthalpy of formation:	1.28 kcal/mol
+          -llnl_gamma 2.5
+          log_k 0
+          -delta_H 0 kJ/mol # Calculated enthalpy of reaction Tl+
+#         Enthalpy of formation:        1.28 kcal/mol
 Tm+3 = Tm+3
-	-llnl_gamma 5
-	log_k 0
-	-delta_H 0 kJ/mol # Calculated enthalpy of reaction Tm+3
-#	Enthalpy of formation:	-168.5 kcal/mol
+          -llnl_gamma 5
+          log_k 0
+          -delta_H 0 kJ/mol # Calculated enthalpy of reaction Tm+3
+#         Enthalpy of formation:        -168.5 kcal/mol
 UO2+2 = UO2+2
-	-llnl_gamma 4.5
-	log_k 0
-	-delta_H 0 kJ/mol # Calculated enthalpy of reaction UO2+2
-#	Enthalpy of formation:	-1019 kJ/mol
+          -llnl_gamma 4.5
+          log_k 0
+          -delta_H 0 kJ/mol # Calculated enthalpy of reaction UO2+2
+#         Enthalpy of formation:        -1019 kJ/mol
 VO+2 = VO+2
-	-llnl_gamma 4.5
-	log_k 0
-	-delta_H 0 kJ/mol # Calculated enthalpy of reaction VO+2
-#	Enthalpy of formation:	-116.3 kcal/mol
+          -llnl_gamma 4.5
+          log_k 0
+          -delta_H 0 kJ/mol # Calculated enthalpy of reaction VO+2
+#         Enthalpy of formation:        -116.3 kcal/mol
 WO4-2 = WO4-2
-	-llnl_gamma 5
-	log_k 0
-	-delta_H 0 kJ/mol # Calculated enthalpy of reaction WO4-2
-#	Enthalpy of formation:	-257.1 kcal/mol
+          -llnl_gamma 5
+          log_k 0
+          -delta_H 0 kJ/mol # Calculated enthalpy of reaction WO4-2
+#         Enthalpy of formation:        -257.1 kcal/mol
 Xe = Xe
-	-llnl_gamma 3
-	log_k 0
-	-delta_H 0 kJ/mol # Calculated enthalpy of reaction Xe
-#	Enthalpy of formation:	-4.51 kcal/mol
+          -llnl_gamma 3
+          log_k 0
+          -delta_H 0 kJ/mol # Calculated enthalpy of reaction Xe
+#         Enthalpy of formation:        -4.51 kcal/mol
 Y+3 = Y+3
-	-llnl_gamma 9
-	log_k 0
-	-delta_H 0 kJ/mol # Calculated enthalpy of reaction Y+3
-#	Enthalpy of formation:	-170.9 kcal/mol
+          -llnl_gamma 9
+          log_k 0
+          -delta_H 0 kJ/mol # Calculated enthalpy of reaction Y+3
+#         Enthalpy of formation:        -170.9 kcal/mol
 Yb+3 = Yb+3
-	-llnl_gamma 5
-	log_k 0
-	-delta_H 0 kJ/mol # Calculated enthalpy of reaction Yb+3
-#	Enthalpy of formation:	-160.3 kcal/mol
+          -llnl_gamma 5
+          log_k 0
+          -delta_H 0 kJ/mol # Calculated enthalpy of reaction Yb+3
+#         Enthalpy of formation:        -160.3 kcal/mol
 Zn+2 = Zn+2
-	-llnl_gamma 6
-	log_k 0
-	-delta_H 0 kJ/mol # Calculated enthalpy of reaction Zn+2
-#	Enthalpy of formation:	-36.66 kcal/mol
+          -llnl_gamma 6
+          log_k 0
+          -delta_H 0 kJ/mol # Calculated enthalpy of reaction Zn+2
+#         Enthalpy of formation:        -36.66 kcal/mol
 Zr(OH)2+2 = Zr(OH)2+2
-	-llnl_gamma 4.5
-	log_k 0
-	-delta_H 0 kJ/mol # Calculated enthalpy of reaction Zr(OH)2+2
-#	Enthalpy of formation:	-260.717 kcal/mol
+          -llnl_gamma 4.5
+          log_k 0
+          -delta_H 0 kJ/mol # Calculated enthalpy of reaction Zr(OH)2+2
+#         Enthalpy of formation:        -260.717 kcal/mol
 
 2 H2O = O2 + 4 H+ + 4 e-
-	-CO2_llnl_gamma
- 	log_k -85.9951
-	-delta_H 559.543 kJ/mol # Calculated enthalpy of reaction O2
-#	Enthalpy of formation:	-2.9 kcal/mol
+          -CO2_llnl_gamma
+          log_k -85.9951
+          -delta_H 559.543 kJ/mol # Calculated enthalpy of reaction O2
+#         Enthalpy of formation:        -2.9 kcal/mol
         -analytic 38.0229 7.99407E-3 -2.7655e+4 -1.4506e+1 199838.45
-#	Range:  0-300
+#         Range:  0-300
 
  SO4-2 + H+ = HS- + 2 O2
         -llnl_gamma 3.5
         log_k -138.3169
-	-delta_H 869.226 kJ/mol # Calculated enthalpy of reaction HS-
-#	Enthalpy of formation:	-3.85 kcal/mol
+          -delta_H 869.226 kJ/mol # Calculated enthalpy of reaction HS-
+#         Enthalpy of formation:        -3.85 kcal/mol
         -analytic 2.6251e+1 3.9525e-2 -4.5443e+4 -1.1107e+1 3.1843e+5
 #       -Range:  0-300
 
@@ -729,511 +729,511 @@ Zr(OH)2+2 = Zr(OH)2+2
 #2 HS- = S2-- +2 H+ + 2e-
         -llnl_gamma 4
         log_k 33.2673
-	-delta_H 0 # Not possible to calculate enthalpy of reaction S2-2
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction S2-2
+#         Enthalpy of formation:        -0 kcal/mol
         -analytic 0.2173E+2 -0.12307E-2 0.10098E+5 -0.88813E+1 0.15757E+3
-	-mass_balance S(-2)2
+          -mass_balance S(-2)2
 #       -Range:  0-300
-#	-add_logk	Log_K_O2	0.5
+#         -add_logk Log_K_O2  0.5
 
 2 H+ + 2 SO3-2 = S2O3-2 + O2 + H2O
         -llnl_gamma 4
         log_k -40.2906
-	-delta_H 0 # Not possible to calculate enthalpy of reaction S2O3-2
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction S2O3-2
+#         Enthalpy of formation:        -0 kcal/mol
         -analytic 0.77679E+2 0.65761E-1 -0.15438E+5 -0.34651E+2 -0.24092E+3
 #       -Range:  0-300
 
  H+ + Ag+ + 0.25 O2 = Ag+2 + 0.5 H2O
         -llnl_gamma 4.5
         log_k -12.1244
-	-delta_H 22.9764 kJ/mol # Calculated enthalpy of reaction Ag+2
-#	Enthalpy of formation:	64.2 kcal/mol
+          -delta_H 22.9764 kJ/mol # Calculated enthalpy of reaction Ag+2
+#         Enthalpy of formation:        64.2 kcal/mol
         -analytic -4.7312e+1 -1.5239e-2 -4.1954e+2 1.6622e+1 -6.5328e+0
 #       -Range:  0-300
 
  Am+3 + 0.5 H2O = Am+2 + H+ + 0.25 O2
         -llnl_gamma 4.5
         log_k -60.3792
-	-delta_H 401.953 kJ/mol # Calculated enthalpy of reaction Am+2
-#	Enthalpy of formation:	-354.633 kJ/mol
+          -delta_H 401.953 kJ/mol # Calculated enthalpy of reaction Am+2
+#         Enthalpy of formation:        -354.633 kJ/mol
         -analytic 1.4922e+1 3.5993e-3 -2.0987e+4 -2.4146e+0 -3.2749e+2
 #       -Range:  0-300
 
  H+ + Am+3 + 0.25 O2 = Am+4 + 0.5 H2O
         -llnl_gamma 5.5
         log_k -22.7073
-	-delta_H 70.8142 kJ/mol # Calculated enthalpy of reaction Am+4
-#	Enthalpy of formation:	-406 kJ/mol
+          -delta_H 70.8142 kJ/mol # Calculated enthalpy of reaction Am+4
+#         Enthalpy of formation:        -406 kJ/mol
         -analytic -1.746e+1 -2.2336e-3 -3.5139e+3 2.9102e+0 -5.4826e+1
 #       -Range:  0-300
 
  H2O + Am+3 + 0.5 O2 = AmO2+ + 2 H+
         -llnl_gamma 4
         log_k -15.384
-	-delta_H 104.345 kJ/mol # Calculated enthalpy of reaction AmO2+
-#	Enthalpy of formation:	-804.26 kJ/mol
+          -delta_H 104.345 kJ/mol # Calculated enthalpy of reaction AmO2+
+#         Enthalpy of formation:        -804.26 kJ/mol
         -analytic 1.411e+1 6.9728e-3 -4.2098e+3 -6.0936e+0 -2.1192e+5
 #       -Range:  0-300
 
  Am+3 + 0.75 O2 + 0.5 H2O = AmO2+2 + H+
         -llnl_gamma 4.5
         log_k -20.862
-	-delta_H 117.959 kJ/mol # Calculated enthalpy of reaction AmO2+2
-#	Enthalpy of formation:	-650.76 kJ/mol
+          -delta_H 117.959 kJ/mol # Calculated enthalpy of reaction AmO2+2
+#         Enthalpy of formation:        -650.76 kJ/mol
         -analytic 5.7163e+1 4.0278e-3 -8.4633e+3 -2.055e+1 -1.3208e+2
 #       -Range:  0-300
 
  H2AsO4- + H+ = AsH3 + 2 O2
         -llnl_gamma 3
         log_k -155.1907
-	-delta_H 931.183 kJ/mol # Calculated enthalpy of reaction AsH3
-#	Enthalpy of formation:	10.968 kcal/mol
+          -delta_H 931.183 kJ/mol # Calculated enthalpy of reaction AsH3
+#         Enthalpy of formation:        10.968 kcal/mol
         -analytic 2.831e+2 9.6961e-2 -5.483e+4 -1.1449e+2 -9.3119e+2
 #       -Range:  0-200
 
  2 H+ + Au+ + 0.5 O2 = Au+3 + H2O
         -llnl_gamma 5
         log_k -4.3506
-	-delta_H -73.2911 kJ/mol # Calculated enthalpy of reaction Au+3
-#	Enthalpy of formation:	96.93 kcal/mol
+          -delta_H -73.2911 kJ/mol # Calculated enthalpy of reaction Au+3
+#         Enthalpy of formation:        96.93 kcal/mol
         -analytic -6.8661e+1 -2.6838e-2 4.4549e+3 2.3178e+1 6.9534e+1
 #       -Range:  0-300
 
  H2O + B(OH)3 = BH4- + 2 O2 + H+
         -llnl_gamma 4
         log_k -237.1028
-	-delta_H 1384.24 kJ/mol # Calculated enthalpy of reaction BH4-
-#	Enthalpy of formation:	48.131 kJ/mol
+          -delta_H 1384.24 kJ/mol # Calculated enthalpy of reaction BH4-
+#         Enthalpy of formation:        48.131 kJ/mol
         -analytic -7.493e+1 -7.2794e-3 -6.9168e+4 2.9105e+1 -1.0793e+3
 #       -Range:  0-300
 
  3 Br- + 2 H+ + 0.5 O2 = Br3- + H2O
         -llnl_gamma 4
         log_k 7.0696
-	-delta_H -45.6767 kJ/mol # Calculated enthalpy of reaction Br3-
-#	Enthalpy of formation:	-31.17 kcal/mol
+          -delta_H -45.6767 kJ/mol # Calculated enthalpy of reaction Br3-
+#         Enthalpy of formation:        -31.17 kcal/mol
         -analytic 1.4899e+2 6.4017e-2 -3.3831e+2 -6.4596e+1 -5.3232e+0
 #       -Range:  0-300
 
  Br- + 0.5 O2 = BrO-
         -llnl_gamma 4
         log_k -10.9167
-	-delta_H 33.4302 kJ/mol # Calculated enthalpy of reaction BrO-
-#	Enthalpy of formation:	-22.5 kcal/mol
+          -delta_H 33.4302 kJ/mol # Calculated enthalpy of reaction BrO-
+#         Enthalpy of formation:        -22.5 kcal/mol
         -analytic 5.4335e+1 1.9509e-3 -4.286e+3 -2.0799e+1 -6.6896e+1
 #       -Range:  0-300
 
  1.5 O2 + Br- = BrO3-
         -llnl_gamma 3.5
         log_k -17.1443
-	-delta_H 72.6342 kJ/mol # Calculated enthalpy of reaction BrO3-
-#	Enthalpy of formation:	-16.03 kcal/mol
+          -delta_H 72.6342 kJ/mol # Calculated enthalpy of reaction BrO3-
+#         Enthalpy of formation:        -16.03 kcal/mol
         -analytic 3.7156e+1 -4.7855e-3 -4.6208e+3 -1.4136e+1 -2.1385e+5
 #       -Range:  0-300
 
  2 O2 + Br- = BrO4-
         -llnl_gamma 4
         log_k -33.104
-	-delta_H 158.741 kJ/mol # Calculated enthalpy of reaction BrO4-
-#	Enthalpy of formation:	3.1 kcal/mol
+          -delta_H 158.741 kJ/mol # Calculated enthalpy of reaction BrO4-
+#         Enthalpy of formation:        3.1 kcal/mol
         -analytic 8.1393e+1 -2.3409e-3 -1.229e+4 -2.9336e+1 -1.918e+2
 #       -Range:  0-300
 
 #  1.0000 NH3 + 1.0000 HCO3-  =  CN- +2.0000 H2O +0.5000 O2
 #         -llnl_gamma           3.0
 #         log_k           -56.0505
-# 	-delta_H	344.151	kJ/mol	# Calculated enthalpy of reaction	CN-
-# #	Enthalpy of formation:	36 kcal/mol
+#         -delta_H  344.151   kJ/mol    # Calculated enthalpy of reaction       CN-
+# #       Enthalpy of formation:        36 kcal/mol
 #         -analytic -1.1174e+001 3.8167e-003 -1.7063e+004 4.5349e+000 -2.6625e+002
 # #       -Range:  0-300
 
 Cyanide- = Cyanide-
-	log_k 0
+          log_k 0
 
  H+ + HCO3- + H2O = CH4 + 2 O2
         -llnl_gamma 3
         log_k -144.1412
-	-delta_H 863.599 kJ/mol # Calculated enthalpy of reaction CH4
-#	Enthalpy of formation:	-21.01 kcal/mol
-	-analytic -0.41698E+2 0.36584E-1 -0.40675E+5 0.93479E+1 -0.63468E+3
+          -delta_H 863.599 kJ/mol # Calculated enthalpy of reaction CH4
+#         Enthalpy of formation:        -21.01 kcal/mol
+          -analytic -0.41698E+2 0.36584E-1 -0.40675E+5 0.93479E+1 -0.63468E+3
 #       -Range:  0-300
 
  2 H+ + 2 HCO3- + H2O = C2H6 + 3.5 O2
         -llnl_gamma 3
         log_k -228.6072
-	-delta_H 0 # Not possible to calculate enthalpy of reaction C2H6
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction C2H6
+#         Enthalpy of formation:        -0 kcal/mol
         -analytic -0.10777E+2 0.72105E-1 -0.67489E+5 -0.13915E+2 -0.10531E+4
 #       -Range:  0-300
 
  2 H+ + 2 HCO3- = C2H4 + 3 O2
         -llnl_gamma 3
         log_k -254.5034
-	-delta_H 1446.6 kJ/mol # Calculated enthalpy of reaction C2H4
-#	Enthalpy of formation:	24.65 kcal/mol
+          -delta_H 1446.6 kJ/mol # Calculated enthalpy of reaction C2H4
+#         Enthalpy of formation:        24.65 kcal/mol
         -analytic -0.30329E+2 0.71187E-1 -0.7314E+5 0E+0 0E+0
 #       -Range:  0-300
 
  HCO3- + H+ = CO + H2O + 0.5 O2
         -llnl_gamma 3
         log_k -41.7002
-	-delta_H 277.069 kJ/mol # Calculated enthalpy of reaction CO
-#	Enthalpy of formation:	-28.91 kcal/mol
+          -delta_H 277.069 kJ/mol # Calculated enthalpy of reaction CO
+#         Enthalpy of formation:        -28.91 kcal/mol
         -analytic 1.0028e+2 4.6877e-2 -1.8062e+4 -4.0263e+1 3.8031e+5
 #       -Range:  0-300
 
  Ce+3 + 0.5 H2O = Ce+2 + H+ + 0.25 O2
         -llnl_gamma 4.5
         log_k -83.6754
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Ce+2
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Ce+2
+#         Enthalpy of formation:        -0 kcal/mol
 
  H+ + Ce+3 + 0.25 O2 = Ce+4 + 0.5 H2O
         -llnl_gamma 5.5
         log_k -7.9154
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Ce+4
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Ce+4
+#         Enthalpy of formation:        -0 kcal/mol
 
  Cl- + 0.5 O2 = ClO-
         -llnl_gamma 4
         log_k -15.1014
-	-delta_H 66.0361 kJ/mol # Calculated enthalpy of reaction ClO-
-#	Enthalpy of formation:	-25.6 kcal/mol
+          -delta_H 66.0361 kJ/mol # Calculated enthalpy of reaction ClO-
+#         Enthalpy of formation:        -25.6 kcal/mol
         -analytic 6.1314e+1 3.4812e-3 -6.0952e+3 -2.3043e+1 -9.5128e+1
 #       -Range:  0-300
 
  O2 + Cl- = ClO2-
         -llnl_gamma 4
         log_k -23.108
-	-delta_H 112.688 kJ/mol # Calculated enthalpy of reaction ClO2-
-#	Enthalpy of formation:	-15.9 kcal/mol
+          -delta_H 112.688 kJ/mol # Calculated enthalpy of reaction ClO2-
+#         Enthalpy of formation:        -15.9 kcal/mol
         -analytic 3.3638e+0 -6.1675e-3 -4.9726e+3 -2.0467e+0 -2.5769e+5
 #       -Range:  0-300
 
  1.5 O2 + Cl- = ClO3-
         -llnl_gamma 3.5
         log_k -17.2608
-	-delta_H 81.3077 kJ/mol # Calculated enthalpy of reaction ClO3-
-#	Enthalpy of formation:	-24.85 kcal/mol
+          -delta_H 81.3077 kJ/mol # Calculated enthalpy of reaction ClO3-
+#         Enthalpy of formation:        -24.85 kcal/mol
         -analytic 2.8852e+1 -4.8281e-3 -4.6779e+3 -1.0772e+1 -2.0783e+5
 #       -Range:  0-300
 
  2 O2 + Cl- = ClO4-
         -llnl_gamma 3.5
         log_k -15.7091
-	-delta_H 62.0194 kJ/mol # Calculated enthalpy of reaction ClO4-
-#	Enthalpy of formation:	-30.91 kcal/mol
+          -delta_H 62.0194 kJ/mol # Calculated enthalpy of reaction ClO4-
+#         Enthalpy of formation:        -30.91 kcal/mol
         -analytic 7.028e+1 -6.8927e-5 -5.569e+3 -2.6446e+1 -1.6596e+5
 #       -Range:  0-300
 
  H+ + Co+2 + 0.25 O2 = Co+3 + 0.5 H2O
         -llnl_gamma 5
         log_k -11.4845
-	-delta_H 10.3198 kJ/mol # Calculated enthalpy of reaction Co+3
-#	Enthalpy of formation:	22 kcal/mol
+          -delta_H 10.3198 kJ/mol # Calculated enthalpy of reaction Co+3
+#         Enthalpy of formation:        22 kcal/mol
         -analytic -2.2827e+1 -1.2222e-2 -7.2117e+2 7.0306e+0 -1.1247e+1
 #       -Range:  0-300
 
  4 H+ + CrO4-2 = Cr+2 + 2 H2O + O2
         -llnl_gamma 4.5
         log_k -21.6373
-	-delta_H 153.829 kJ/mol # Calculated enthalpy of reaction Cr+2
-#	Enthalpy of formation:	-34.3 kcal/mol
+          -delta_H 153.829 kJ/mol # Calculated enthalpy of reaction Cr+2
+#         Enthalpy of formation:        -34.3 kcal/mol
         -analytic 6.9003e+1 6.2884e-2 -6.9847e+3 -3.472e+1 -1.0901e+2
 #       -Range:  0-300
 
  5 H+ + CrO4-2 = Cr+3 + 2.5 H2O + 0.75 O2
         -llnl_gamma 9
         log_k 8.3842
-	-delta_H -81.0336 kJ/mol # Calculated enthalpy of reaction Cr+3
-#	Enthalpy of formation:	-57 kcal/mol
+          -delta_H -81.0336 kJ/mol # Calculated enthalpy of reaction Cr+3
+#         Enthalpy of formation:        -57 kcal/mol
         -analytic 5.1963e+1 6.0932e-2 5.4256e+3 -3.229e+1 8.4645e+1
 #       -Range:  0-300
 
  0.5 H2O + CrO4-2 = CrO4-3 + H+ + 0.25 O2
         -llnl_gamma 4
         log_k -19.7709
-	-delta_H 0 # Not possible to calculate enthalpy of reaction CrO4-3
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction CrO4-3
+#         Enthalpy of formation:        -0 kcal/mol
 
  Cu+2 + 0.5 H2O = Cu+ + H+ + 0.25 O2
         -llnl_gamma 4
         log_k -18.7704
-	-delta_H 145.877 kJ/mol # Calculated enthalpy of reaction Cu+
-#	Enthalpy of formation:	17.132 kcal/mol
+          -delta_H 145.877 kJ/mol # Calculated enthalpy of reaction Cu+
+#         Enthalpy of formation:        17.132 kcal/mol
         -analytic 3.7909e+1 1.3731e-2 -8.1506e+3 -1.3508e+1 -1.2719e+2
 #       -Range:  0-300
 
  Dy+3 + 0.5 H2O = Dy+2 + H+ + 0.25 O2
         -llnl_gamma 4.5
         log_k -61.0754
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Dy+2
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Dy+2
+#         Enthalpy of formation:        -0 kcal/mol
 
  Er+3 + 0.5 H2O = Er+2 + H+ + 0.25 O2
         -llnl_gamma 4.5
         log_k -70.1754
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Er+2
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Er+2
+#         Enthalpy of formation:        -0 kcal/mol
 
  Eu+3 + 0.5 H2O = Eu+2 + H+ + 0.25 O2
         -llnl_gamma 4.5
         log_k -27.5115
-	-delta_H 217.708 kJ/mol # Calculated enthalpy of reaction Eu+2
-#	Enthalpy of formation:	-126.1 kcal/mol
+          -delta_H 217.708 kJ/mol # Calculated enthalpy of reaction Eu+2
+#         Enthalpy of formation:        -126.1 kcal/mol
         -analytic 3.03e+1 1.4126e-2 -1.2319e+4 -9.0585e+0 1.5289e+5
 #       -Range:  0-300
 
  H+ + Fe+2 + 0.25 O2 = Fe+3 + 0.5 H2O
         -llnl_gamma 9
         log_k 8.4899
-	-delta_H -97.209 kJ/mol # Calculated enthalpy of reaction Fe+3
-#	Enthalpy of formation:	-11.85 kcal/mol
+          -delta_H -97.209 kJ/mol # Calculated enthalpy of reaction Fe+3
+#         Enthalpy of formation:        -11.85 kcal/mol
         -analytic -1.7808e+1 -1.1753e-2 4.7609e+3 5.5866e+0 7.4295e+1
 #       -Range:  0-300
 
  Gd+3 + 0.5 H2O = Gd+2 + H+ + 0.25 O2
         -llnl_gamma 4.5
         log_k -84.6754
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Gd+2
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Gd+2
+#         Enthalpy of formation:        -0 kcal/mol
 
  H2O = H2 + 0.5 O2
-	-CO2_llnl_gamma
+          -CO2_llnl_gamma
         log_k -46.1066
-	-delta_H 275.588 kJ/mol # Calculated enthalpy of reaction H2
-#	Enthalpy of formation:	-1 kcal/mol
+          -delta_H 275.588 kJ/mol # Calculated enthalpy of reaction H2
+#         Enthalpy of formation:        -1 kcal/mol
         -analytic 6.6835e+1 1.7172e-2 -1.8849e+4 -2.4092e+1 4.2501e+5
 #       -Range:  0-300
 
  H2AsO4- = H2AsO3- + 0.5 O2
         -llnl_gamma 4
         log_k -30.5349
-	-delta_H 188.698 kJ/mol # Calculated enthalpy of reaction H2AsO3-
-#	Enthalpy of formation:	-170.84 kcal/mol
+          -delta_H 188.698 kJ/mol # Calculated enthalpy of reaction H2AsO3-
+#         Enthalpy of formation:        -170.84 kcal/mol
         -analytic 7.4245e+1 1.4885e-2 -1.4218e+4 -2.6403e+1 3.3822e+5
 #       -Range:  0-300
 
  SO4-2 + H+ + 0.5 O2 = HSO5-
         -llnl_gamma 4
         log_k -17.2865
-	-delta_H 140.038 kJ/mol # Calculated enthalpy of reaction HSO5-
-#	Enthalpy of formation:	-185.38 kcal/mol
+          -delta_H 140.038 kJ/mol # Calculated enthalpy of reaction HSO5-
+#         Enthalpy of formation:        -185.38 kcal/mol
         -analytic 5.9944e+1 3.0904e-2 -7.7494e+3 -2.442e+1 -1.2094e+2
 #       -Range:  0-300
 
  SeO3-2 + H+ = HSe- + 1.5 O2
         -llnl_gamma 4
         log_k -76.8418
-	-delta_H 506.892 kJ/mol # Calculated enthalpy of reaction HSe-
-#	Enthalpy of formation:	3.8 kcal/mol
+          -delta_H 506.892 kJ/mol # Calculated enthalpy of reaction HSe-
+#         Enthalpy of formation:        3.8 kcal/mol
         -analytic 4.7105e+1 4.3116e-2 -2.6949e+4 -1.9895e+1 2.5305e+5
 #       -Range:  0-300
 
  2 Hg+2 + H2O = Hg2+2 + 2 H+ + 0.5 O2
         -llnl_gamma 4
         log_k -12.208
-	-delta_H 106.261 kJ/mol # Calculated enthalpy of reaction Hg2+2
-#	Enthalpy of formation:	39.87 kcal/mol
+          -delta_H 106.261 kJ/mol # Calculated enthalpy of reaction Hg2+2
+#         Enthalpy of formation:        39.87 kcal/mol
         -analytic 5.501e+1 1.905e-2 -4.7967e+3 -2.2952e+1 -7.4864e+1
 #       -Range:  0-300
 
  Ho+3 + 0.5 H2O = Ho+2 + H+ + 0.25 O2
         -llnl_gamma 4.5
         log_k -67.3754
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Ho+2
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Ho+2
+#         Enthalpy of formation:        -0 kcal/mol
 
  3 I- + 2 H+ + 0.5 O2 = I3- + H2O
         -llnl_gamma 4
         log_k 24.7278
-	-delta_H -160.528 kJ/mol # Calculated enthalpy of reaction I3-
-#	Enthalpy of formation:	-12.3 kcal/mol
+          -delta_H -160.528 kJ/mol # Calculated enthalpy of reaction I3-
+#         Enthalpy of formation:        -12.3 kcal/mol
         -analytic 1.4788e+2 6.6206e-2 5.7407e+3 -6.5517e+1 8.9535e+1
 #       -Range:  0-300
 
  I- + 0.5 O2 = IO-
         -llnl_gamma 4
         log_k -0.9038
-	-delta_H -44.5596 kJ/mol # Calculated enthalpy of reaction IO-
-#	Enthalpy of formation:	-25.7 kcal/mol
+          -delta_H -44.5596 kJ/mol # Calculated enthalpy of reaction IO-
+#         Enthalpy of formation:        -25.7 kcal/mol
         -analytic 2.7568e+0 -5.5671e-3 3.2484e+3 -3.9065e+0 -2.88e+5
 #       -Range:  0-300
 
  1.5 O2 + I- = IO3-
         -llnl_gamma 4
         log_k 17.6809
-	-delta_H -146.231 kJ/mol # Calculated enthalpy of reaction IO3-
-#	Enthalpy of formation:	-52.9 kcal/mol
+          -delta_H -146.231 kJ/mol # Calculated enthalpy of reaction IO3-
+#         Enthalpy of formation:        -52.9 kcal/mol
         -analytic -2.2971e+1 -1.3478e-2 9.5977e+3 6.601e+0 -3.4371e+5
 #       -Range:  0-300
 
  2 O2 + I- = IO4-
         -llnl_gamma 3.5
         log_k 6.9621
-	-delta_H -70.2912 kJ/mol # Calculated enthalpy of reaction IO4-
-#	Enthalpy of formation:	-36.2 kcal/mol
+          -delta_H -70.2912 kJ/mol # Calculated enthalpy of reaction IO4-
+#         Enthalpy of formation:        -36.2 kcal/mol
         -analytic 2.1232e+1 -7.8107e-3 3.5803e+3 -8.5272e+0 -2.5422e+5
 #       -Range:  0-300
 
  La+3 + 0.5 H2O = La+2 + H+ + 0.25 O2
         -llnl_gamma 4.5
         log_k -72.4754
-	-delta_H 0 # Not possible to calculate enthalpy of reaction La+2
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction La+2
+#         Enthalpy of formation:        -0 kcal/mol
 
  Mn+2 + H+ + 0.25 O2 = Mn+3 + 0.5 H2O
         -llnl_gamma 5
         log_k -4.0811
-	-delta_H -65.2892 kJ/mol # Calculated enthalpy of reaction Mn+3
-#	Enthalpy of formation:	-34.895 kcal/mol
+          -delta_H -65.2892 kJ/mol # Calculated enthalpy of reaction Mn+3
+#         Enthalpy of formation:        -34.895 kcal/mol
         -analytic 3.8873e+1 1.7458e-2 2.0757e+3 -2.2274e+1 3.2378e+1
 #       -Range:  0-300
 
  2 H2O + O2 + Mn+2 = MnO4-2 + 4 H+
         -llnl_gamma 4
         log_k -32.4146
-	-delta_H 151.703 kJ/mol # Calculated enthalpy of reaction MnO4-2
-#	Enthalpy of formation:	-156 kcal/mol
+          -delta_H 151.703 kJ/mol # Calculated enthalpy of reaction MnO4-2
+#         Enthalpy of formation:        -156 kcal/mol
         -analytic -1.0407e+1 -4.6464e-2 -1.0515e+4 1.0943e+1 -1.6408e+2
 #       -Range:  0-300
 
  2 NH3 + 1.5 O2 = N2 + 3 H2O
         -llnl_gamma 3
         log_k 116.4609
-	-delta_H -687.08 kJ/mol # Calculated enthalpy of reaction N2
-#	Enthalpy of formation:	-2.495 kcal/mol
+          -delta_H -687.08 kJ/mol # Calculated enthalpy of reaction N2
+#         Enthalpy of formation:        -2.495 kcal/mol
         -analytic -8.2621e+1 -1.4671e-2 4.0068e+4 2.909e+1 -2.5924e+5
 #       -Range:  0-300
 
  3 NH3 + 2 O2 = N3- + 4 H2O + H+
         -llnl_gamma 4
         log_k 96.968
-	-delta_H -599.935 kJ/mol # Calculated enthalpy of reaction N3-
-#	Enthalpy of formation:	275.14 kJ/mol
+          -delta_H -599.935 kJ/mol # Calculated enthalpy of reaction N3-
+#         Enthalpy of formation:        275.14 kJ/mol
         -analytic -9.108e+1 -4.0817e-2 3.635e+4 3.4484e+1 -6.2678e+5
 #       -Range:  0-300
 
  1.5 O2 + NH3 = NO2- + H+ + H2O
         -llnl_gamma 3
         log_k 46.8653
-	-delta_H -290.901 kJ/mol # Calculated enthalpy of reaction NO2-
-#	Enthalpy of formation:	-25 kcal/mol
+          -delta_H -290.901 kJ/mol # Calculated enthalpy of reaction NO2-
+#         Enthalpy of formation:        -25 kcal/mol
         -analytic -1.7011e+1 -3.3459e-2 1.3999e+4 1.1078e+1 -4.8255e+4
 #       -Range:  0-300
 
  2 O2 + NH3 = NO3- + H+ + H2O
         -llnl_gamma 3
         log_k 62.1001
-	-delta_H -387.045 kJ/mol # Calculated enthalpy of reaction NO3-
-#	Enthalpy of formation:	-49.429 kcal/mol
+          -delta_H -387.045 kJ/mol # Calculated enthalpy of reaction NO3-
+#         Enthalpy of formation:        -49.429 kcal/mol
         -analytic -3.9468e+1 -3.9697e-2 2.0614e+4 1.8872e+1 -2.1917e+5
 #       -Range:  0-300
 
  Nd+3 + 0.5 H2O = Nd+2 + H+ + 0.25 O2
         -llnl_gamma 4.5
         log_k -64.3754
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Nd+2
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Nd+2
+#         Enthalpy of formation:        -0 kcal/mol
 
  Np+4 + 0.5 H2O = Np+3 + H+ + 0.25 O2
         -llnl_gamma 5
         log_k -19.0131
-	-delta_H 168.787 kJ/mol # Calculated enthalpy of reaction Np+3
-#	Enthalpy of formation:	-527.1 kJ/mol
+          -delta_H 168.787 kJ/mol # Calculated enthalpy of reaction Np+3
+#         Enthalpy of formation:        -527.1 kJ/mol
         -analytic 1.6615e+1 2.4645e-3 -8.9343e+3 -2.5829e+0 -1.3942e+2
 #       -Range:  0-300
 
  1.5 H2O + Np+4 + 0.25 O2 = NpO2+ + 3 H+
         -llnl_gamma 4
         log_k 10.5928
-	-delta_H 9.80089 kJ/mol # Calculated enthalpy of reaction NpO2+
-#	Enthalpy of formation:	-977.991 kJ/mol
+          -delta_H 9.80089 kJ/mol # Calculated enthalpy of reaction NpO2+
+#         Enthalpy of formation:        -977.991 kJ/mol
         -analytic 1.2566e+1 7.5467e-3 1.6921e+3 -2.7125e+0 -2.8381e+5
 #       -Range:  0-300
 
  Np+4 + H2O + 0.5 O2 = NpO2+2 + 2 H+
         -llnl_gamma 4.5
         log_k 11.2107
-	-delta_H -12.5719 kJ/mol # Calculated enthalpy of reaction NpO2+2
-#	Enthalpy of formation:	-860.478 kJ/mol
+          -delta_H -12.5719 kJ/mol # Calculated enthalpy of reaction NpO2+2
+#         Enthalpy of formation:        -860.478 kJ/mol
         -analytic 2.551e+1 1.1973e-3 1.2753e+3 -6.7082e+0 -2.0792e+5
 #       -Range:  0-300
 
  2 H+ + Pb+2 + 0.5 O2 = Pb+4 + H2O
         -llnl_gamma 5.5
         log_k -14.1802
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Pb+4
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Pb+4
+#         Enthalpy of formation:        -0 kcal/mol
 
  Pm+3 + 0.5 H2O = Pm+2 + H+ + 0.25 O2
         -llnl_gamma 4.5
         log_k -65.2754
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Pm+2
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Pm+2
+#         Enthalpy of formation:        -0 kcal/mol
 
  Pr+3 + 0.5 H2O = Pr+2 + H+ + 0.25 O2
         -llnl_gamma 4.5
         log_k -79.9754
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Pr+2
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Pr+2
+#         Enthalpy of formation:        -0 kcal/mol
 
  Pu+4 + 0.5 H2O = Pu+3 + H+ + 0.25 O2
         -llnl_gamma 5
         log_k -4.5071
-	-delta_H 84.2268 kJ/mol # Calculated enthalpy of reaction Pu+3
-#	Enthalpy of formation:	-591.552 kJ/mol
+          -delta_H 84.2268 kJ/mol # Calculated enthalpy of reaction Pu+3
+#         Enthalpy of formation:        -591.552 kJ/mol
         -analytic 2.0655e+1 3.2688e-3 -4.7434e+3 -4.1907e+0 1.2944e+4
 #       -Range:  0-300
 
  1.5 H2O + Pu+4 + 0.25 O2 = PuO2+ + 3 H+
         -llnl_gamma 4
         log_k 2.9369
-	-delta_H 53.5009 kJ/mol # Calculated enthalpy of reaction PuO2+
-#	Enthalpy of formation:	-914.183 kJ/mol
+          -delta_H 53.5009 kJ/mol # Calculated enthalpy of reaction PuO2+
+#         Enthalpy of formation:        -914.183 kJ/mol
         -analytic -2.0464e+1 2.8265e-3 1.2131e+3 9.2156e+0 -3.84e+5
 #       -Range:  0-300
 
  Pu+4 + H2O + 0.5 O2 = PuO2+2 + 2 H+
         -llnl_gamma 4.5
         log_k 8.1273
-	-delta_H 6.22013 kJ/mol # Calculated enthalpy of reaction PuO2+2
-#	Enthalpy of formation:	-821.578 kJ/mol
+          -delta_H 6.22013 kJ/mol # Calculated enthalpy of reaction PuO2+2
+#         Enthalpy of formation:        -821.578 kJ/mol
         -analytic 3.5219e+1 2.5202e-3 -2.476e+2 -1.012e+1 -1.7569e+5
 #       -Range:  0-300
 
  4 H+ + RuO4-2 = Ru(OH)2+2 + H2O + 0.5 O2
         -llnl_gamma 4.5
         log_k 25.247
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Ru(OH)2+2
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Ru(OH)2+2
+#         Enthalpy of formation:        -0 kcal/mol
 
  4 H+ + RuO4-2 = Ru+2 + 2 H2O + O2
         -llnl_gamma 4.5
         log_k 0.161
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Ru+2
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Ru+2
+#         Enthalpy of formation:        -0 kcal/mol
 
  5 H+ + RuO4-2 = Ru+3 + 2.5 H2O + 0.75 O2
         -llnl_gamma 5
         log_k 17.6149
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Ru+3
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Ru+3
+#         Enthalpy of formation:        -0 kcal/mol
 
  2 H+ + RuO4-2 + 0.5 O2 = RuO4 + H2O
         -llnl_gamma 3
         log_k 16.2672
-	-delta_H -60.8385 kJ/mol # Calculated enthalpy of reaction RuO4
-#	Enthalpy of formation:	-238.142 kJ/mol
+          -delta_H -60.8385 kJ/mol # Calculated enthalpy of reaction RuO4
+#         Enthalpy of formation:        -238.142 kJ/mol
         -analytic 1.9964e+2 6.8286e-2 -1.202e+3 -8.0706e+1 -2.0481e+1
 #       -Range:  0-200
 
  RuO4-2 + H+ + 0.25 O2 = RuO4- + 0.5 H2O
         -llnl_gamma 4
         log_k 11.6024
-	-delta_H -16.1998 kJ/mol # Calculated enthalpy of reaction RuO4-
-#	Enthalpy of formation:	-333.389 kJ/mol
+          -delta_H -16.1998 kJ/mol # Calculated enthalpy of reaction RuO4-
+#         Enthalpy of formation:        -333.389 kJ/mol
         -analytic -1.9653e+0 8.8623e-3 1.8588e+3 1.8998e+0 2.9005e+1
 #       -Range:  0-300
 
@@ -1241,11 +1241,11 @@ Cyanide- = Cyanide-
         -llnl_gamma 5
 #        log_k           -25.2075
         log_k -25.2076
-	-delta_H 0 # Not possible to calculate enthalpy of reaction S2O4-2
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction S2O4-2
+#         Enthalpy of formation:        -0 kcal/mol
 #        -analytic  -0.15158E+05   -0.31356E+01    0.47072E+06    0.58544E+04    0.73497E+04
-	-analytic -2.3172e2 2.0393e-3 -7.1011e0 8.3239e1 9.4155e-1
-#	changed 3/23/04, corrected to supcrt temperature dependence, GMA
+          -analytic -2.3172e2 2.0393e-3 -7.1011e0 8.3239e1 9.4155e-1
+#         changed 3/23/04, corrected to supcrt temperature dependence, GMA
 #       -Range:  0-300
 
 # 2.0000 SO3--  + .500 O2  + 2.0000 H+  = S2O6--  + H2O
@@ -1253,18 +1253,18 @@ Cyanide- = Cyanide-
 2 SO3-2 = S2O6-2 + 2 e-
         -llnl_gamma 4
         log_k 41.8289
-	-delta_H 0 # Not possible to calculate enthalpy of reaction S2O6-2
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction S2O6-2
+#         Enthalpy of formation:        -0 kcal/mol
         -analytic 0.14458E+3 0.61449E-1 0.71877E+4 -0.58657E+2 0.11211E+3
 #       -Range:  0-300
-	-add_logk Log_K_O2 0.5
+          -add_logk Log_K_O2 0.5
 
 
  2 SO3-2 + 1.5 O2 + 2 H+ = S2O8-2 + H2O
         -llnl_gamma 4
         log_k 70.7489
-	-delta_H 0 # Not possible to calculate enthalpy of reaction S2O8-2
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction S2O8-2
+#         Enthalpy of formation:        -0 kcal/mol
         -analytic 0.18394E+3 0.60414E-1 0.13864E+5 -0.71804E+2 0.21628E+3
 #       -Range:  0-300
 
@@ -1273,3053 +1273,3053 @@ O2 + H+ + 3 HS- = S3-2 + 2 H2O
 #3HS- = S3-- + 3H+ + 4e-
         -llnl_gamma 4
         log_k 79.3915
-	-delta_H 0 # Not possible to calculate enthalpy of reaction S3-2
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction S3-2
+#         Enthalpy of formation:        -0 kcal/mol
         -analytic -0.51626E+2 0.70208E-2 0.31797E+5 0.11927E+2 -0.64249E+6
-	-mass_balance S(-2)3
+          -mass_balance S(-2)3
 #       -Range:  0-300
-#	-add_logk  Log_K_O2	1.0
+#         -add_logk  Log_K_O2 1.0
 
 # 3.0000 SO3--  + 4.0000 H+  = S3O6-- + .500 O2 + 2.0000 H2O
 # .5 O2 + 2H+ + 2e- = H2O
 3 SO3-2 + 6 H+ + 2 e- = S3O6-2 + 3 H2O
         -llnl_gamma 4
         log_k -6.2316
-	-delta_H 0 # Not possible to calculate enthalpy of reaction S3O6-2
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction S3O6-2
+#         Enthalpy of formation:        -0 kcal/mol
         -analytic 0.23664E+3 0.12702E+0 -0.1011E+5 -0.99715E+2 -0.15783E+3
 #       -Range:  0-300
-	-add_logk Log_K_O2 -0.5
+          -add_logk Log_K_O2 -0.5
 
 1.5 O2 + 2 H+ + 4 HS- = S4-2 + 3 H2O
 #4 HS- = S4-- + 4H+ + 6e-
         -llnl_gamma 4
         log_k 125.2958
-	-delta_H 0 # Not possible to calculate enthalpy of reaction S4-2
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction S4-2
+#         Enthalpy of formation:        -0 kcal/mol
         -analytic 0.20875E+3 0.58133E-1 0.33278E+5 -0.85833E+2 0.51921E+3
-	-mass_balance S(-2)4
+          -mass_balance S(-2)4
 #       -Range:  0-300
-#	-add_logk	Log_K_O2	1.5
+#         -add_logk Log_K_O2  1.5
 
 # 4.0000 SO3-- + 6.0000 H+  = S4O6-- + 1.500 O2 + 3.0000 H2O
 4 SO3-2 + 12 H+ + 6 e- = S4O6-2 + 6 H2O
         -llnl_gamma 4
         log_k -38.3859
-	-delta_H 0 # Not possible to calculate enthalpy of reaction S4O6-2
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction S4O6-2
+#         Enthalpy of formation:        -0 kcal/mol
         -analytic 0.32239E+3 0.19555E+0 -0.23617E+5 -0.13729E+3 -0.36862E+3
 #       -Range:  0-300
-	-add_logk Log_K_O2 -1.5
+          -add_logk Log_K_O2 -1.5
 
 2 O2 + 3 H+ + 5 HS- = S5-2 + 4 H2O
 #5 HS- = S5-- + 5H+ + 8e-
         -llnl_gamma 4
         log_k 170.9802
-	-delta_H 0 # Not possible to calculate enthalpy of reaction S5-2
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction S5-2
+#         Enthalpy of formation:        -0 kcal/mol
         -analytic 0.30329E+3 0.88033E-1 0.44739E+5 -0.12471E+3 0.69803E+3
-	-mass_balance S(-2)5
+          -mass_balance S(-2)5
 #       -Range:  0-300
-#	-add_logk	Log_K_O2	2
+#         -add_logk Log_K_O2  2
 
 # 5.0000 SO3-- + 8.0000 H+  = S5O6-- + 2.5000 O2 + 4.0000 H2O
 # 2.5O2 + 10 H+ + 10e- = 5H2O
 5 SO3-2 + 18 H+ + 10 e- = S5O6-2 + 9 H2O
         -llnl_gamma 4
         log_k -99.4206
-	-delta_H 0 # Not possible to calculate enthalpy of reaction S5O6-2
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction S5O6-2
+#         Enthalpy of formation:        -0 kcal/mol
         -analytic 0.42074E+3 0.25833E+0 -0.43878E+5 -0.18178E+3 -0.6848E+3
 #       -Range:  0-300
-	-add_logk Log_K_O2 -2.5
+          -add_logk Log_K_O2 -2.5
 
 # 1.0000 H+  + HCO3-  + HS-  + NH3 = SCN-  + 3.0000 H2O
 #        -llnl_gamma           3.5
 #        log_k            3.0070
-#	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	SCN-
-##	Enthalpy of formation:	-0 kcal/mol
+#         -delta_H  0                   # Not possible to calculate enthalpy of reaction  SCN-
+##        Enthalpy of formation:        -0 kcal/mol
 #        -analytic  0.16539E+03    0.49623E-01   -0.44624E+04   -0.65544E+02   -0.69680E+02
 ##       -Range:  0-300
 
 Thiocyanate- = Thiocyanate-
-	log_k 0
+          log_k 0
 
  SO4-2 = SO3-2 + 0.5 O2
         -llnl_gamma 4.5
         log_k -46.6244
-	-delta_H 267.985 kJ/mol # Calculated enthalpy of reaction SO3-2
-#	Enthalpy of formation:	-151.9 kcal/mol
+          -delta_H 267.985 kJ/mol # Calculated enthalpy of reaction SO3-2
+#         Enthalpy of formation:        -151.9 kcal/mol
         -analytic -1.3771e+1 6.5102e-4 -1.333e+4 4.7164e+0 -2.08e+2
 #       -Range:  0-300
 
 HSe- = Se-2 + H+
         -llnl_gamma 4
         log_k -14.9534
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Se-2
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Se-2
+#         Enthalpy of formation:        -0 kcal/mol
         -analytic 1.0244e+2 3.1346e-2 -5.419e+3 -4.3871e+1 -8.4589e+1
 #       -Range:  0-300
 
  SeO3-2 + 0.5 O2 = SeO4-2
         -llnl_gamma 4
         log_k 13.9836
-	-delta_H -83.8892 kJ/mol # Calculated enthalpy of reaction SeO4-2
-#	Enthalpy of formation:	-143.2 kcal/mol
+          -delta_H -83.8892 kJ/mol # Calculated enthalpy of reaction SeO4-2
+#         Enthalpy of formation:        -143.2 kcal/mol
         -analytic -7.2314e+1 -1.3657e-2 8.6969e+3 2.6182e+1 -3.1897e+5
 #       -Range:  0-300
 
  Sm+3 + 0.5 H2O = Sm+2 + H+ + 0.25 O2
         -llnl_gamma 4.5
         log_k -47.9624
-	-delta_H 326.911 kJ/mol # Calculated enthalpy of reaction Sm+2
-#	Enthalpy of formation:	-120.5 kcal/mol
+          -delta_H 326.911 kJ/mol # Calculated enthalpy of reaction Sm+2
+#         Enthalpy of formation:        -120.5 kcal/mol
         -analytic -1.0217e+1 7.7548e-3 -1.6285e+4 5.4711e+0 9.1931e+4
 #       -Range:  0-300
 
  2 H+ + Sn+2 + 0.5 O2 = Sn+4 + H2O
         -llnl_gamma 11
         log_k 37.702
-	-delta_H -240.739 kJ/mol # Calculated enthalpy of reaction Sn+4
-#	Enthalpy of formation:	7.229 kcal/mol
+          -delta_H -240.739 kJ/mol # Calculated enthalpy of reaction Sn+4
+#         Enthalpy of formation:        7.229 kcal/mol
         -analytic 3.2053e+1 -9.2307e-3 1.0378e+4 -1.0666e+1 1.6193e+2
 #       -Range:  0-300
 
  Tb+3 + 0.5 H2O = Tb+2 + H+ + 0.25 O2
         -llnl_gamma 4.5
         log_k -78.7754
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Tb+2
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Tb+2
+#         Enthalpy of formation:        -0 kcal/mol
 
  4 H+ + TcO4- = Tc+3 + 2 H2O + O2
         -llnl_gamma 5
         log_k -47.614
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Tc+3
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Tc+3
+#         Enthalpy of formation:        -0 kcal/mol
 
  3 H+ + TcO4- = TcO+2 + 1.5 H2O + 0.75 O2
         -llnl_gamma 4.5
         log_k -31.5059
-	-delta_H 0 # Not possible to calculate enthalpy of reaction TcO+2
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction TcO+2
+#         Enthalpy of formation:        -0 kcal/mol
 
  TcO4- + 0.5 H2O = TcO4-2 + H+ + 0.25 O2
         -llnl_gamma 4
         log_k -31.8197
-	-delta_H 0 # Not possible to calculate enthalpy of reaction TcO4-2
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction TcO4-2
+#         Enthalpy of formation:        -0 kcal/mol
 
  TcO4- + H2O = TcO4-3 + 2 H+ + 0.5 O2
         -llnl_gamma 4
         log_k -63.2889
-	-delta_H 0 # Not possible to calculate enthalpy of reaction TcO4-3
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction TcO4-3
+#         Enthalpy of formation:        -0 kcal/mol
 
  2 H+ + Tl+ + 0.5 O2 = Tl+3 + H2O
         -llnl_gamma 5
         log_k -0.2751
-	-delta_H -88.479 kJ/mol # Calculated enthalpy of reaction Tl+3
-#	Enthalpy of formation:	47 kcal/mol
+          -delta_H -88.479 kJ/mol # Calculated enthalpy of reaction Tl+3
+#         Enthalpy of formation:        47 kcal/mol
         -analytic -6.7978e+1 -2.643e-2 5.3106e+3 2.334e+1 8.2887e+1
 #       -Range:  0-300
 
  Tm+3 + 0.5 H2O = Tm+2 + H+ + 0.25 O2
         -llnl_gamma 4.5
         log_k -58.3754
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Tm+2
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Tm+2
+#         Enthalpy of formation:        -0 kcal/mol
 
  UO2+2 + H+ = U+3 + 0.75 O2 + 0.5 H2O
         -llnl_gamma 5
         log_k -64.8028
-	-delta_H 377.881 kJ/mol # Calculated enthalpy of reaction U+3
-#	Enthalpy of formation:	-489.1 kJ/mol
+          -delta_H 377.881 kJ/mol # Calculated enthalpy of reaction U+3
+#         Enthalpy of formation:        -489.1 kJ/mol
         -analytic 2.5133e+1 6.4088e-3 -2.2542e+4 -8.1423e+0 3.4793e+5
 #       -Range:  0-300
 
  2 H+ + UO2+2 = U+4 + H2O + 0.5 O2
         -llnl_gamma 5.5
         log_k -33.9491
-	-delta_H 135.895 kJ/mol # Calculated enthalpy of reaction U+4
-#	Enthalpy of formation:	-591.2 kJ/mol
+          -delta_H 135.895 kJ/mol # Calculated enthalpy of reaction U+4
+#         Enthalpy of formation:        -591.2 kJ/mol
         -analytic 4.4837e+1 1.0129e-2 -1.1787e+4 -1.9194e+1 4.6436e+5
 #       -Range:  0-300
 
  UO2+2 + 0.5 H2O = UO2+ + H+ + 0.25 O2
         -llnl_gamma 4
         log_k -20.0169
-	-delta_H 133.759 kJ/mol # Calculated enthalpy of reaction UO2+
-#	Enthalpy of formation:	-1025.13 kJ/mol
+          -delta_H 133.759 kJ/mol # Calculated enthalpy of reaction UO2+
+#         Enthalpy of formation:        -1025.13 kJ/mol
         -analytic 8.048e+0 9.5845e-3 -6.5994e+3 -3.5515e+0 -1.0298e+2
 #       -Range:  0-300
 
  VO+2 + H+ = V+3 + 0.5 H2O + 0.25 O2
         -llnl_gamma 5
         log_k -15.7191
-	-delta_H 79.6069 kJ/mol # Calculated enthalpy of reaction V+3
-#	Enthalpy of formation:	-62.39 kcal/mol
+          -delta_H 79.6069 kJ/mol # Calculated enthalpy of reaction V+3
+#         Enthalpy of formation:        -62.39 kcal/mol
         -analytic 1.6167e+1 1.1963e-2 -4.2112e+3 -8.6126e+0 -6.5717e+1
 #       -Range:  0-300
 
  VO+2 + 0.5 H2O + 0.25 O2 = VO2+ + H+
         -llnl_gamma 4
         log_k 4.5774
-	-delta_H -17.2234 kJ/mol # Calculated enthalpy of reaction VO2+
-#	Enthalpy of formation:	-155.3 kcal/mol
+          -delta_H -17.2234 kJ/mol # Calculated enthalpy of reaction VO2+
+#         Enthalpy of formation:        -155.3 kcal/mol
         -analytic 1.9732e+0 5.3936e-3 1.224e+3 -1.2539e+0 1.9098e+1
 #       -Range:  0-300
 
  VO2+ + 2 H2O = VO4-3 + 4 H+
         -llnl_gamma 4
         log_k -28.4475
-	-delta_H 0 # Not possible to calculate enthalpy of reaction VO4-3
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction VO4-3
+#         Enthalpy of formation:        -0 kcal/mol
 
  Yb+3 + 0.5 H2O = Yb+2 + H+ + 0.25 O2
         -llnl_gamma 4.5
         log_k -39.4595
-	-delta_H 280.05 kJ/mol # Calculated enthalpy of reaction Yb+2
-#	Enthalpy of formation:	-126.8 kcal/mol
+          -delta_H 280.05 kJ/mol # Calculated enthalpy of reaction Yb+2
+#         Enthalpy of formation:        -126.8 kcal/mol
         -analytic 1.0773e+0 9.5995e-3 -1.3833e+4 1.0723e+0 3.1365e+4
 #       -Range:  0-300
 
  2 H+ + Zr(OH)2+2 = Zr+4 + 2 H2O
         -llnl_gamma 11
         log_k 0.2385
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Zr+4
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Zr+4
+#         Enthalpy of formation:        -0 kcal/mol
 
 4 HS- + 4 H+ + 2 Sb(OH)3 + 2 NH3 = (NH4)2Sb2S4 + 6 H2O
         -llnl_gamma 3
         log_k 67.649
-	-delta_H -424.665 kJ/mol # Calculated enthalpy of reaction (NH4)2Sb2S4
-#	Enthalpy of formation:	-484.321 kJ/mol
+          -delta_H -424.665 kJ/mol # Calculated enthalpy of reaction (NH4)2Sb2S4
+#         Enthalpy of formation:        -484.321 kJ/mol
         -analytic -3.9259e+2 -1.1727e-1 3.2073e+4 1.5667e+2 5.4478e+2
 #       -Range:  0-200
 
 2 NpO2+2 + 2 H2O = (NpO2)2(OH)2+2 + 2 H+
         -llnl_gamma 4.5
         log_k -6.4
-	-delta_H 45.4397 kJ/mol # Calculated enthalpy of reaction (NpO2)2(OH)2+2
-#	Enthalpy of formation:	-537.092 kcal/mol
+          -delta_H 45.4397 kJ/mol # Calculated enthalpy of reaction (NpO2)2(OH)2+2
+#         Enthalpy of formation:        -537.092 kcal/mol
         -analytic -4.7462e+1 -3.1413e-2 -2.1954e+3 2.3355e+1 -3.7424e+1
 #       -Range: 25-150
 
 5 H2O + 3 NpO2+2 = (NpO2)3(OH)5+ + 5 H+
         -llnl_gamma 4
         log_k -17.5
-	-delta_H 112.322 kJ/mol # Calculated enthalpy of reaction (NpO2)3(OH)5+
-#	Enthalpy of formation:	-931.717 kcal/mol
+          -delta_H 112.322 kJ/mol # Calculated enthalpy of reaction (NpO2)3(OH)5+
+#         Enthalpy of formation:        -931.717 kcal/mol
         -analytic 5.4053e+2 9.1693e-2 -2.4404e+4 -2.0349e+2 -4.1639e+2
 #       -Range: 25-150
 
 2 PuO2+2 + 2 H2O = (PuO2)2(OH)2+2 + 2 H+
         -llnl_gamma 4.5
         log_k -8.2626
-	-delta_H 57.8597 kJ/mol # Calculated enthalpy of reaction (PuO2)2(OH)2+2
-#	Enthalpy of formation:	-2156.97 kJ/mol
+          -delta_H 57.8597 kJ/mol # Calculated enthalpy of reaction (PuO2)2(OH)2+2
+#         Enthalpy of formation:        -2156.97 kJ/mol
         -analytic 6.5448e+1 -1.6194e-3 -5.9542e+3 -2.1522e+1 -9.2929e+1
 #       -Range:  0-300
 
 5 H2O + 3 PuO2+2 = (PuO2)3(OH)5+ + 5 H+
         -llnl_gamma 4
         log_k -21.655
-	-delta_H 139.617 kJ/mol # Calculated enthalpy of reaction (PuO2)3(OH)5+
-#	Enthalpy of formation:	-3754.31 kJ/mol
+          -delta_H 139.617 kJ/mol # Calculated enthalpy of reaction (PuO2)3(OH)5+
+#         Enthalpy of formation:        -3754.31 kJ/mol
         -analytic 1.6151e+2 5.8182e-3 -1.4002e+4 -5.5745e+1 -2.1854e+2
 #       -Range:  0-300
 
 4 H2O + 2 TcO+2 = (TcO(OH)2)2 + 4 H+
         -llnl_gamma 3
         log_k -0.1271
-	-delta_H 0 # Not possible to calculate enthalpy of reaction (TcO(OH)2)2
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction (TcO(OH)2)2
+#         Enthalpy of formation:        -0 kcal/mol
 
 12 H2O + 11 UO2+2 + 6 HCO3- = (UO2)11(CO3)6(OH)12-2 + 18 H+
         -llnl_gamma 4
         log_k -25.7347
-	-delta_H 0 # Not possible to calculate enthalpy of reaction (UO2)11(CO3)6(OH)12-2
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction (UO2)11(CO3)6(OH)12-2
+#         Enthalpy of formation:        -0 kcal/mol
 
 2 UO2+2 + 2 H2O = (UO2)2(OH)2+2 + 2 H+
         -llnl_gamma 4.5
         log_k -5.6346
-	-delta_H 37.6127 kJ/mol # Calculated enthalpy of reaction (UO2)2(OH)2+2
-#	Enthalpy of formation:	-2572.06 kJ/mol
+          -delta_H 37.6127 kJ/mol # Calculated enthalpy of reaction (UO2)2(OH)2+2
+#         Enthalpy of formation:        -2572.06 kJ/mol
         -analytic 6.4509e+1 -7.6875e-4 -4.8433e+3 -2.1689e+1 -7.5593e+1
 #       -Range:  0-300
 
 3 H2O + 2 UO2+2 + HCO3- = (UO2)2CO3(OH)3- + 4 H+
         -llnl_gamma 4
         log_k -11.2229
-	-delta_H 0 # Not possible to calculate enthalpy of reaction (UO2)2CO3(OH)3-
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction (UO2)2CO3(OH)3-
+#         Enthalpy of formation:        -0 kcal/mol
 
 2 UO2+2 + H2O = (UO2)2OH+3 + H+
         -llnl_gamma 5
         log_k -2.7072
-	-delta_H 0 # Not possible to calculate enthalpy of reaction (UO2)2OH+3
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction (UO2)2OH+3
+#         Enthalpy of formation:        -0 kcal/mol
 
 6 HCO3- + 3 UO2+2 = (UO2)3(CO3)6-6 + 6 H+
         -llnl_gamma 4
         log_k -8.0601
-	-delta_H 25.5204 kJ/mol # Calculated enthalpy of reaction (UO2)3(CO3)6-6
-#	Enthalpy of formation:	-7171.08 kJ/mol
+          -delta_H 25.5204 kJ/mol # Calculated enthalpy of reaction (UO2)3(CO3)6-6
+#         Enthalpy of formation:        -7171.08 kJ/mol
         -analytic 7.4044e+2 2.7299e-1 -1.7614e+4 -3.1149e+2 -2.7507e+2
 #       -Range:  0-300
 
 4 H2O + 3 UO2+2 = (UO2)3(OH)4+2 + 4 H+
         -llnl_gamma 4.5
         log_k -11.929
-	-delta_H 0 # Not possible to calculate enthalpy of reaction (UO2)3(OH)4+2
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction (UO2)3(OH)4+2
+#         Enthalpy of formation:        -0 kcal/mol
 
 5 H2O + 3 UO2+2 = (UO2)3(OH)5+ + 5 H+
         -llnl_gamma 4
         log_k -15.5862
-	-delta_H 97.1056 kJ/mol # Calculated enthalpy of reaction (UO2)3(OH)5+
-#	Enthalpy of formation:	-4389.09 kJ/mol
+          -delta_H 97.1056 kJ/mol # Calculated enthalpy of reaction (UO2)3(OH)5+
+#         Enthalpy of formation:        -4389.09 kJ/mol
         -analytic 1.6004e+2 7.0827e-3 -1.17e+4 -5.5973e+1 -1.8261e+2
 #       -Range:  0-300
 
 4 H2O + 3 UO2+2 + HCO3- = (UO2)3(OH)5CO2+ + 4 H+
         -llnl_gamma 4
         log_k -9.6194
-	-delta_H 0 # Not possible to calculate enthalpy of reaction (UO2)3(OH)5CO2+
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction (UO2)3(OH)5CO2+
+#         Enthalpy of formation:        -0 kcal/mol
 
 7 H2O + 3 UO2+2 = (UO2)3(OH)7- + 7 H+
         -llnl_gamma 4
         log_k -31.0508
-	-delta_H 0 # Not possible to calculate enthalpy of reaction (UO2)3(OH)7-
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction (UO2)3(OH)7-
+#         Enthalpy of formation:        -0 kcal/mol
 
 3 UO2+2 + 3 H2O + HCO3- = (UO2)3O(OH)2(HCO3)+ + 4 H+
         -llnl_gamma 4
         log_k -9.7129
-	-delta_H 0 # Not possible to calculate enthalpy of reaction (UO2)3O(OH)2(HCO3)+
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction (UO2)3O(OH)2(HCO3)+
+#         Enthalpy of formation:        -0 kcal/mol
 
 7 H2O + 4 UO2+2 = (UO2)4(OH)7+ + 7 H+
         -llnl_gamma 4
         log_k -21.9508
-	-delta_H 0 # Not possible to calculate enthalpy of reaction (UO2)4(OH)7+
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction (UO2)4(OH)7+
+#         Enthalpy of formation:        -0 kcal/mol
 
 2 VO+2 + 2 H2O = (VO)2(OH)2+2 + 2 H+
         -llnl_gamma 4.5
         log_k -6.67
-	-delta_H 0 # Not possible to calculate enthalpy of reaction (VO)2(OH)2+2
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction (VO)2(OH)2+2
+#         Enthalpy of formation:        -0 kcal/mol
 
 HAcetate = Acetate- + H+
          -llnl_gamma 4.5
          log_k -4.7572
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Acetate-
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Acetate-
+#         Enthalpy of formation:        -0 kcal/mol
          -analytic -0.96597E+2 -0.34535E-1 0.19753E+4 0.38593E+2 0.3085E+2
 #        Range:  0-300
 
 2 HAcetate + Ag+ = Ag(Acetate)2- + 2 H+
         -llnl_gamma 4
         log_k -8.8716
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Ag(Acetate)2-
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Ag(Acetate)2-
+#         Enthalpy of formation:        -0 kcal/mol
         -analytic -2.8207e+2 -5.3713e-2 9.5343e+3 1.0396e+2 1.4886e+2
 #       -Range:  0-300
 
 2 HCO3- + Ag+ = Ag(CO3)2-3 + 2 H+
         -llnl_gamma 4
         log_k -18.5062
-	-delta_H 1.34306 kJ/mol # Calculated enthalpy of reaction Ag(CO3)2-3
-#	Enthalpy of formation:	-304.2 kcal/mol
+          -delta_H 1.34306 kJ/mol # Calculated enthalpy of reaction Ag(CO3)2-3
+#         Enthalpy of formation:        -304.2 kcal/mol
         -analytic -1.6671e+2 -4.5571e-2 3.719e+3 6.0341e+1 5.808e+1
 #       -Range:  0-300
 
 Ag+ + HAcetate = AgAcetate + H+
         -llnl_gamma 3
         log_k -4.0264
-	-delta_H -3.4518 kJ/mol # Calculated enthalpy of reaction AgAcetate
-#	Enthalpy of formation:	-91.65 kcal/mol
+          -delta_H -3.4518 kJ/mol # Calculated enthalpy of reaction AgAcetate
+#         Enthalpy of formation:        -91.65 kcal/mol
         -analytic 6.9069e+0 -1.9415e-3 -1.9953e+3 -2.6175e+0 2.5092e+5
 #       -Range:  0-300
 
 HCO3- + Ag+ = AgCO3- + H+
         -llnl_gamma 4
         log_k -7.6416
-	-delta_H -8.27177 kJ/mol # Calculated enthalpy of reaction AgCO3-
-#	Enthalpy of formation:	-141.6 kcal/mol
+          -delta_H -8.27177 kJ/mol # Calculated enthalpy of reaction AgCO3-
+#         Enthalpy of formation:        -141.6 kcal/mol
         -analytic 6.5598e+0 -1.6477e-4 -4.7079e+2 -5.0807e+0 -7.3484e+0
 #       -Range:  0-300
 
 Cl- + Ag+ = AgCl
         -llnl_gamma 3
         log_k 3.2971
-	-delta_H -15.1126 kJ/mol # Calculated enthalpy of reaction AgCl
-#	Enthalpy of formation:	-18.27 kcal/mol
+          -delta_H -15.1126 kJ/mol # Calculated enthalpy of reaction AgCl
+#         Enthalpy of formation:        -18.27 kcal/mol
         -analytic 1.0904e+2 3.5492e-2 -1.8455e+3 -4.4502e+1 -2.883e+1
 #       -Range:  0-300
 
 2 Cl- + Ag+ = AgCl2-
         -llnl_gamma 4
         log_k 5.2989
-	-delta_H -27.3592 kJ/mol # Calculated enthalpy of reaction AgCl2-
-#	Enthalpy of formation:	-61.13 kcal/mol
+          -delta_H -27.3592 kJ/mol # Calculated enthalpy of reaction AgCl2-
+#         Enthalpy of formation:        -61.13 kcal/mol
         -analytic 9.2164e+1 4.0261e-2 -1.6597e+2 -3.9721e+1 -2.6171e+0
 #       -Range:  0-300
 
 3 Cl- + Ag+ = AgCl3-2
         -llnl_gamma 4
         log_k 5.131
-	-delta_H -47.7645 kJ/mol # Calculated enthalpy of reaction AgCl3-2
-#	Enthalpy of formation:	-105.94 kcal/mol
+          -delta_H -47.7645 kJ/mol # Calculated enthalpy of reaction AgCl3-2
+#         Enthalpy of formation:        -105.94 kcal/mol
         -analytic 4.3732e+0 2.9568e-2 3.9818e+3 -8.6428e+0 6.2131e+1
 #       -Range:  0-300
 
 4 Cl- + Ag+ = AgCl4-3
         -llnl_gamma 4
         log_k 3.805
-	-delta_H -32.4804 kJ/mol # Calculated enthalpy of reaction AgCl4-3
-#	Enthalpy of formation:	-142.22 kcal/mol
+          -delta_H -32.4804 kJ/mol # Calculated enthalpy of reaction AgCl4-3
+#         Enthalpy of formation:        -142.22 kcal/mol
         -analytic -1.6176e+1 2.9523e-2 0e+0 0e+0 9.9602e+5
 #       -Range:  0-300
 
 F- + Ag+ = AgF
         -llnl_gamma 3
         log_k -0.1668
-	-delta_H -9.298 kJ/mol # Calculated enthalpy of reaction AgF
-#	Enthalpy of formation:	-238.895 kJ/mol
+          -delta_H -9.298 kJ/mol # Calculated enthalpy of reaction AgF
+#         Enthalpy of formation:        -238.895 kJ/mol
         -analytic -6.6024e+1 -2.235e-2 1.9514e+3 2.6663e+1 3.316e+1
 #       -Range:  0-200
 
 NO3- + Ag+ = AgNO3
         -llnl_gamma 3
         log_k -0.1979
-	-delta_H 4.45178 kJ/mol # Calculated enthalpy of reaction AgNO3
-#	Enthalpy of formation:	-23.09 kcal/mol
+          -delta_H 4.45178 kJ/mol # Calculated enthalpy of reaction AgNO3
+#         Enthalpy of formation:        -23.09 kcal/mol
         -analytic 7.3866e+1 2.605e-2 -1.5923e+3 -3.0904e+1 -2.4868e+1
 #       -Range:  0-300
 
 2 HAcetate + Al+3 = Al(Acetate)2+ + 2 H+
         -llnl_gamma 4
         log_k -5.595
-	-delta_H -46.8566 kJ/mol # Calculated enthalpy of reaction Al(Acetate)2+
-#	Enthalpy of formation:	-372.08 kcal/mol
+          -delta_H -46.8566 kJ/mol # Calculated enthalpy of reaction Al(Acetate)2+
+#         Enthalpy of formation:        -372.08 kcal/mol
         -analytic -4.2528e+1 2.1431e-3 3.1658e+2 1.1585e+1 5.8604e+5
 #       -Range:  0-300
 
 2 H2O + Al+3 = Al(OH)2+ + 2 H+
         -llnl_gamma 4
         log_k -10.5945
-	-delta_H 98.2822 kJ/mol # Calculated enthalpy of reaction Al(OH)2+
-#	Enthalpy of formation:	-241.825 kcal/mol
+          -delta_H 98.2822 kJ/mol # Calculated enthalpy of reaction Al(OH)2+
+#         Enthalpy of formation:        -241.825 kcal/mol
         -analytic 4.4036e+1 2.0168e-2 -5.5455e+3 -1.6987e+1 -8.6545e+1
 #       -Range:  0-300
 
 2 SO4-2 + Al+3 = Al(SO4)2-
         -llnl_gamma 4
         log_k 4.9
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Al(SO4)2-
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Al(SO4)2-
+#         Enthalpy of formation:        -0 kcal/mol
 
 28 H2O + 13 Al+3 = Al13O4(OH)24+7 + 32 H+
         -llnl_gamma 6
         log_k -98.73
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Al13O4(OH)24+7
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Al13O4(OH)24+7
+#         Enthalpy of formation:        -0 kcal/mol
 
 2 H2O + 2 Al+3 = Al2(OH)2+4 + 2 H+
         -llnl_gamma 5.5
         log_k -7.6902
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Al2(OH)2+4
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Al2(OH)2+4
+#         Enthalpy of formation:        -0 kcal/mol
 
 4 H2O + 3 Al+3 = Al3(OH)4+5 + 4 H+
         -llnl_gamma 6
         log_k -13.8803
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Al3(OH)4+5
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Al3(OH)4+5
+#         Enthalpy of formation:        -0 kcal/mol
 
 Al+3 + HAcetate = AlAcetate+2 + H+
         -llnl_gamma 4.5
         log_k -2.6923
-	-delta_H -18.1962 kJ/mol # Calculated enthalpy of reaction AlAcetate+2
-#	Enthalpy of formation:	-249.13 kcal/mol
+          -delta_H -18.1962 kJ/mol # Calculated enthalpy of reaction AlAcetate+2
+#         Enthalpy of formation:        -249.13 kcal/mol
         -analytic -1.9847e+1 2.0058e-3 -2.3653e+2 5.5454e+0 3.2362e+5
 #       -Range:  0-300
 
 F- + Al+3 = AlF+2
         -llnl_gamma 4.5
         log_k 7
-	-delta_H 0 # Not possible to calculate enthalpy of reaction AlF+2
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction AlF+2
+#         Enthalpy of formation:        -0 kcal/mol
 
 2 F- + Al+3 = AlF2+
         -llnl_gamma 4
         log_k 12.6
-	-delta_H 0 # Not possible to calculate enthalpy of reaction AlF2+
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction AlF2+
+#         Enthalpy of formation:        -0 kcal/mol
 
 3 F- + Al+3 = AlF3
         -llnl_gamma 3
         log_k 16.7
-	-delta_H 0 # Not possible to calculate enthalpy of reaction AlF3
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction AlF3
+#         Enthalpy of formation:        -0 kcal/mol
 
 4 F- + Al+3 = AlF4-
         -llnl_gamma 4
         log_k 19.1
-	-delta_H 0 # Not possible to calculate enthalpy of reaction AlF4-
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction AlF4-
+#         Enthalpy of formation:        -0 kcal/mol
 
 HPO4-2 + H+ + Al+3 = AlH2PO4+2
         -llnl_gamma 4.5
         log_k 3.1
-	-delta_H 0 # Not possible to calculate enthalpy of reaction AlH2PO4+2
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction AlH2PO4+2
+#         Enthalpy of formation:        -0 kcal/mol
 
 HPO4-2 + Al+3 = AlHPO4+
         -llnl_gamma 4
         log_k 7.4
-	-delta_H 0 # Not possible to calculate enthalpy of reaction AlHPO4+
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction AlHPO4+
+#         Enthalpy of formation:        -0 kcal/mol
 
 2 H2O + Al+3 = AlO2- + 4 H+
         -llnl_gamma 4
         log_k -22.8833
-	-delta_H 180.899 kJ/mol # Calculated enthalpy of reaction AlO2-
-#	Enthalpy of formation:	-222.079 kcal/mol
+          -delta_H 180.899 kJ/mol # Calculated enthalpy of reaction AlO2-
+#         Enthalpy of formation:        -222.079 kcal/mol
         -analytic 1.0803e+1 -3.4379e-3 -9.7391e+3 0e+0 0e+0
 #       -Range:  0-300
 
 H2O + Al+3 = AlOH+2 + H+
         -llnl_gamma 4.5
         log_k -4.9571
-	-delta_H 49.798 kJ/mol # Calculated enthalpy of reaction AlOH+2
-#	Enthalpy of formation:	-185.096 kcal/mol
+          -delta_H 49.798 kJ/mol # Calculated enthalpy of reaction AlOH+2
+#         Enthalpy of formation:        -185.096 kcal/mol
         -analytic -2.6224e-1 8.8816e-3 -1.8686e+3 -4.3195e-1 -2.9158e+1
 #       -Range:  0-300
 
 SO4-2 + Al+3 = AlSO4+
         -llnl_gamma 4
         log_k 3.01
-	-delta_H 0 # Not possible to calculate enthalpy of reaction AlSO4+
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction AlSO4+
+#         Enthalpy of formation:        -0 kcal/mol
 
 2 HCO3- + Am+3 = Am(CO3)2- + 2 H+
         -llnl_gamma 4
         log_k -8.3868
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Am(CO3)2-
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Am(CO3)2-
+#         Enthalpy of formation:        -0 kcal/mol
 
 3 HCO3- + Am+3 = Am(CO3)3-3 + 3 H+
         -llnl_gamma 4
         log_k -15.8302
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Am(CO3)3-3
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Am(CO3)3-3
+#         Enthalpy of formation:        -0 kcal/mol
 
 5 HCO3- + Am+4 = Am(CO3)5-6 + 5 H+
         -llnl_gamma 4
         log_k -12.409
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Am(CO3)5-6
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Am(CO3)5-6
+#         Enthalpy of formation:        -0 kcal/mol
 
 2 H2O + Am+3 = Am(OH)2+ + 2 H+
         -llnl_gamma 4
         log_k -14.1145
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Am(OH)2+
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Am(OH)2+
+#         Enthalpy of formation:        -0 kcal/mol
 
 3 H2O + Am+3 = Am(OH)3 + 3 H+
         -llnl_gamma 3
         log_k -25.7218
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Am(OH)3
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Am(OH)3
+#         Enthalpy of formation:        -0 kcal/mol
 
 2 SO4-2 + Am+3 = Am(SO4)2-
         -llnl_gamma 4
         log_k 5.2407
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Am(SO4)2-
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Am(SO4)2-
+#         Enthalpy of formation:        -0 kcal/mol
 
 HCO3- + Am+3 = AmCO3+ + H+
         -llnl_gamma 4
         log_k -2.5434
-	-delta_H 0 # Not possible to calculate enthalpy of reaction AmCO3+
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction AmCO3+
+#         Enthalpy of formation:        -0 kcal/mol
 
 Cl- + Am+3 = AmCl+2
         -llnl_gamma 4.5
         log_k 1.0374
-	-delta_H 0 # Not possible to calculate enthalpy of reaction AmCl+2
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction AmCl+2
+#         Enthalpy of formation:        -0 kcal/mol
 
 F- + Am+3 = AmF+2
         -llnl_gamma 4.5
         log_k 3.3601
-	-delta_H 0 # Not possible to calculate enthalpy of reaction AmF+2
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction AmF+2
+#         Enthalpy of formation:        -0 kcal/mol
 
 2 F- + Am+3 = AmF2+
         -llnl_gamma 4
         log_k 5.7204
-	-delta_H 0 # Not possible to calculate enthalpy of reaction AmF2+
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction AmF2+
+#         Enthalpy of formation:        -0 kcal/mol
 
 HPO4-2 + H+ + Am+3 = AmH2PO4+2
         -llnl_gamma 4.5
         log_k 11.4119
-	-delta_H 0 # Not possible to calculate enthalpy of reaction AmH2PO4+2
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction AmH2PO4+2
+#         Enthalpy of formation:        -0 kcal/mol
 
 N3- + Am+3 = AmN3+2
         -llnl_gamma 4.5
         log_k 1.6699
-	-delta_H 0 # Not possible to calculate enthalpy of reaction AmN3+2
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction AmN3+2
+#         Enthalpy of formation:        -0 kcal/mol
 
 NO3- + Am+3 = AmNO3+2
         -llnl_gamma 4.5
         log_k 1.3104
-	-delta_H 0 # Not possible to calculate enthalpy of reaction AmNO3+2
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction AmNO3+2
+#         Enthalpy of formation:        -0 kcal/mol
 
 H2O + Am+3 = AmOH+2 + H+
         -llnl_gamma 4.5
         log_k -6.4072
-	-delta_H 0 # Not possible to calculate enthalpy of reaction AmOH+2
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction AmOH+2
+#         Enthalpy of formation:        -0 kcal/mol
 
 SO4-2 + Am+3 = AmSO4+
         -llnl_gamma 4
         log_k 3.7703
-	-delta_H 0 # Not possible to calculate enthalpy of reaction AmSO4+
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction AmSO4+
+#         Enthalpy of formation:        -0 kcal/mol
 
 H2AsO3- + H+ = As(OH)3
         -llnl_gamma 3
         log_k 9.2048
-	-delta_H -27.4054 kJ/mol # Calculated enthalpy of reaction As(OH)3
-#	Enthalpy of formation:	-742.2 kJ/mol
+          -delta_H -27.4054 kJ/mol # Calculated enthalpy of reaction As(OH)3
+#         Enthalpy of formation:        -742.2 kJ/mol
         -analytic 1.302e+2 4.7513e-2 -1.1999e+3 -5.2993e+1 -2.0422e+1
 #       -Range:  0-200
 
 H2AsO3- = AsO2- + H2O
         -llnl_gamma 4
         log_k 0.0111
-	-delta_H 0 # Not possible to calculate enthalpy of reaction AsO2-
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction AsO2-
+#         Enthalpy of formation:        -0 kcal/mol
         -analytic -2.1509e+1 -1.768e-2 -1.9261e+1 1.0841e+1 -2.9404e-1
 #       -Range:  0-300
 
 H2AsO3- = AsO2OH-2 + H+
         -llnl_gamma 4
         log_k -11.0171
-	-delta_H 25.514 kJ/mol # Calculated enthalpy of reaction AsO2OH-2
-#	Enthalpy of formation:	-164.742 kcal/mol
+          -delta_H 25.514 kJ/mol # Calculated enthalpy of reaction AsO2OH-2
+#         Enthalpy of formation:        -164.742 kcal/mol
         -analytic 1.4309e+2 1.862e-2 -6.8596e+3 -5.5222e+1 -1.0708e+2
 #       -Range:  0-300
 
 H2AsO4- + F- = AsO3F-2 + H2O
         -llnl_gamma 4
         log_k 40.2451
-	-delta_H 0 # Not possible to calculate enthalpy of reaction AsO3F-2
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction AsO3F-2
+#         Enthalpy of formation:        -0 kcal/mol
 
 H2AsO4- = AsO4-3 + 2 H+
         -llnl_gamma 4
         log_k -18.3604
-	-delta_H 21.4198 kJ/mol # Calculated enthalpy of reaction AsO4-3
-#	Enthalpy of formation:	-888.14 kJ/mol
+          -delta_H 21.4198 kJ/mol # Calculated enthalpy of reaction AsO4-3
+#         Enthalpy of formation:        -888.14 kJ/mol
         -analytic -2.4979e+1 -1.2761e-2 2.8369e+3 3.4878e+0 -6.8736e+5
 #       -Range:  0-300
 
 2 HAcetate + Au+ = Au(Acetate)2- + 2 H+
         -llnl_gamma 4
         log_k -9.0013
-	-delta_H -8.91192 kJ/mol # Calculated enthalpy of reaction Au(Acetate)2-
-#	Enthalpy of formation:	-186.75 kcal/mol
+          -delta_H -8.91192 kJ/mol # Calculated enthalpy of reaction Au(Acetate)2-
+#         Enthalpy of formation:        -186.75 kcal/mol
         -analytic -2.2338e+2 -4.6312e-2 7.0942e+3 8.2606e+1 1.1076e+2
 #       -Range:  0-300
 
 Au+ + HAcetate = AuAcetate + H+
         -llnl_gamma 3
         log_k -4.3174
-	-delta_H 0.87864 kJ/mol # Calculated enthalpy of reaction AuAcetate
-#	Enthalpy of formation:	-68.31 kcal/mol
+          -delta_H 0.87864 kJ/mol # Calculated enthalpy of reaction AuAcetate
+#         Enthalpy of formation:        -68.31 kcal/mol
         -analytic -1.1812e+0 -4.112e-3 -1.4752e+3 4.5665e-1 1.7019e+5
 #       -Range:  0-300
 
 2 B(OH)3 = B2O(OH)5- + H+
         -llnl_gamma 4
         log_k -18.6851
-	-delta_H 0 # Not possible to calculate enthalpy of reaction B2O(OH)5-
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction B2O(OH)5-
+#         Enthalpy of formation:        -0 kcal/mol
 
 2 F- + H+ + B(OH)3 = BF2(OH)2- + H2O
         -llnl_gamma 4
         log_k 6.6174
-	-delta_H 0 # Not possible to calculate enthalpy of reaction BF2(OH)2-
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction BF2(OH)2-
+#         Enthalpy of formation:        -0 kcal/mol
 
 3 F- + 2 H+ + B(OH)3 = BF3OH- + 2 H2O
         -llnl_gamma 4
         log_k 13.1908
-	-delta_H -178.577 kJ/mol # Calculated enthalpy of reaction BF3OH-
-#	Enthalpy of formation:	-403.317 kcal/mol
+          -delta_H -178.577 kJ/mol # Calculated enthalpy of reaction BF3OH-
+#         Enthalpy of formation:        -403.317 kcal/mol
         -analytic 3.3411e+2 -3.7303e-2 -8.6507e+3 -1.1345e+2 -1.3508e+2
 #       -Range:  0-300
 
 4 F- + 3 H+ + B(OH)3 = BF4- + 3 H2O
         -llnl_gamma 4
         log_k 18.0049
-	-delta_H -16.4473 kJ/mol # Calculated enthalpy of reaction BF4-
-#	Enthalpy of formation:	-376.4 kcal/mol
+          -delta_H -16.4473 kJ/mol # Calculated enthalpy of reaction BF4-
+#         Enthalpy of formation:        -376.4 kcal/mol
         -analytic 2.5491e+2 1.0443e-1 -3.3332e+3 -1.0378e+2 -5.2087e+1
 #       -Range:  0-300
 
 B(OH)3 = BO2- + H+ + H2O
         -llnl_gamma 4
         log_k -9.2449
-	-delta_H 16.3302 kJ/mol # Calculated enthalpy of reaction BO2-
-#	Enthalpy of formation:	-184.6 kcal/mol
+          -delta_H 16.3302 kJ/mol # Calculated enthalpy of reaction BO2-
+#         Enthalpy of formation:        -184.6 kcal/mol
         -analytic -1.05e+2 -3.3447e-2 1.4706e+3 4.0724e+1 2.2978e+1
 #       -Range:  0-300
 
 2 HAcetate + Ba+2 = Ba(Acetate)2 + 2 H+
         -llnl_gamma 3
         log_k -8.0118
-	-delta_H 11.255 kJ/mol # Calculated enthalpy of reaction Ba(Acetate)2
-#	Enthalpy of formation:	-358.01 kcal/mol
+          -delta_H 11.255 kJ/mol # Calculated enthalpy of reaction Ba(Acetate)2
+#         Enthalpy of formation:        -358.01 kcal/mol
         -analytic -1.4566e+1 3.1394e-4 -3.9564e+3 5.1906e+0 6.1407e+5
 #       -Range:  0-300
 
 O_phthalate-2 + Ba+2 = Ba(O_phthalate)
         -llnl_gamma 3
         log_k 2.33
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Ba(O_phthalate)
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Ba(O_phthalate)
+#         Enthalpy of formation:        -0 kcal/mol
 
 H2O + Ba+2 + B(OH)3 = BaB(OH)4+ + H+
         -llnl_gamma 4
         log_k -7.8012
-	-delta_H 0 # Not possible to calculate enthalpy of reaction BaB(OH)4+
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction BaB(OH)4+
+#         Enthalpy of formation:        -0 kcal/mol
 
 Ba+2 + HAcetate = BaAcetate+ + H+
         -llnl_gamma 4
         log_k -3.7677
-	-delta_H 7.322 kJ/mol # Calculated enthalpy of reaction BaAcetate+
-#	Enthalpy of formation:	-242.85 kcal/mol
+          -delta_H 7.322 kJ/mol # Calculated enthalpy of reaction BaAcetate+
+#         Enthalpy of formation:        -242.85 kcal/mol
         -analytic -1.5623e+1 2.9282e-3 -3.9534e+2 4.3959e+0 1.2829e+5
 #       -Range:  0-300
 
 HCO3- + Ba+2 = BaCO3 + H+
         -llnl_gamma 3
         log_k -7.6834
-	-delta_H 31.5808 kJ/mol # Calculated enthalpy of reaction BaCO3
-#	Enthalpy of formation:	-285.85 kcal/mol
+          -delta_H 31.5808 kJ/mol # Calculated enthalpy of reaction BaCO3
+#         Enthalpy of formation:        -285.85 kcal/mol
         -analytic 2.1878e+2 5.2368e-2 -8.2472e+3 -8.6644e+1 -1.2875e+2
 #       -Range:  0-300
 
 Cl- + Ba+2 = BaCl+
         -llnl_gamma 4
         log_k -0.4977
-	-delta_H 11.142 kJ/mol # Calculated enthalpy of reaction BaCl+
-#	Enthalpy of formation:	-165.77 kcal/mol
+          -delta_H 11.142 kJ/mol # Calculated enthalpy of reaction BaCl+
+#         Enthalpy of formation:        -165.77 kcal/mol
         -analytic 1.1016e+2 4.2325e-2 -2.8039e+3 -4.601e+1 -4.3785e+1
 #       -Range:  0-300
 
 F- + Ba+2 = BaF+
         -llnl_gamma 4
         log_k -0.1833
-	-delta_H 8.95376 kJ/mol # Calculated enthalpy of reaction BaF+
-#	Enthalpy of formation:	-206.51 kcal/mol
+          -delta_H 8.95376 kJ/mol # Calculated enthalpy of reaction BaF+
+#         Enthalpy of formation:        -206.51 kcal/mol
         -analytic 1.0349e+2 4.0336e-2 -2.5195e+3 -4.3334e+1 -3.9346e+1
 #       -Range:  0-300
 
 NO3- + Ba+2 = BaNO3+
         -llnl_gamma 4
         log_k 0.9
-	-delta_H 0 # Not possible to calculate enthalpy of reaction BaNO3+
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction BaNO3+
+#         Enthalpy of formation:        -0 kcal/mol
 
 H2O + Ba+2 = BaOH+ + H+
         -llnl_gamma 4
         log_k -13.47
-	-delta_H 0 # Not possible to calculate enthalpy of reaction BaOH+
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction BaOH+
+#         Enthalpy of formation:        -0 kcal/mol
 
 2 HAcetate + Be+2 = Be(Acetate)2 + 2 H+
         -llnl_gamma 3
         log_k -6.8023
-	-delta_H -52.4255 kJ/mol # Calculated enthalpy of reaction Be(Acetate)2
-#	Enthalpy of formation:	-336.23 kcal/mol
+          -delta_H -52.4255 kJ/mol # Calculated enthalpy of reaction Be(Acetate)2
+#         Enthalpy of formation:        -336.23 kcal/mol
         -analytic -3.5242e+1 5.1285e-3 -4.8914e+2 8.2862e+0 7.1774e+5
 #       -Range:  0-300
 
 Be+2 + HAcetate = BeAcetate+ + H+
         -llnl_gamma 4
         log_k -3.1079
-	-delta_H -22.761 kJ/mol # Calculated enthalpy of reaction BeAcetate+
-#	Enthalpy of formation:	-213.04 kcal/mol
+          -delta_H -22.761 kJ/mol # Calculated enthalpy of reaction BeAcetate+
+#         Enthalpy of formation:        -213.04 kcal/mol
         -analytic -1.9418e+1 5.2172e-4 -8.5071e+1 5.2755e+0 3.0215e+5
 #       -Range:  0-300
 
 2 H2O + Be+2 = BeO2-2 + 4 H+
         -llnl_gamma 4
         log_k -32.161
-	-delta_H 163.737 kJ/mol # Calculated enthalpy of reaction BeO2-2
-#	Enthalpy of formation:	-189 kcal/mol
+          -delta_H 163.737 kJ/mol # Calculated enthalpy of reaction BeO2-2
+#         Enthalpy of formation:        -189 kcal/mol
         -analytic 7.086e+0 -3.8474e-2 -1.14e+4 4.2138e+0 -1.7789e+2
 #       -Range:  0-300
 
 2 H+ + 2 Br- + 0.5 O2 = Br2 + H2O
         -llnl_gamma 3
         log_k 5.6834
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Br2
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Br2
+#         Enthalpy of formation:        -0 kcal/mol
 
 HCO3- + H+ = CO2 + H2O
         -CO2_llnl_gamma
         log_k 6.3447
-	-delta_H -9.7027 kJ/mol # Calculated enthalpy of reaction CO2
-#	Enthalpy of formation:	-98.9 kcal/mol
+          -delta_H -9.7027 kJ/mol # Calculated enthalpy of reaction CO2
+#         Enthalpy of formation:        -98.9 kcal/mol
         -analytic -1.0534e+1 2.1746e-2 2.5216e+3 7.9125e-1 3.9351e+1
 #       -Range:  0-300
 
 HCO3- = CO3-2 + H+
         -llnl_gamma 4.5
         log_k -10.3288
-	-delta_H 14.6984 kJ/mol # Calculated enthalpy of reaction CO3-2
-#	Enthalpy of formation:	-161.385 kcal/mol
+          -delta_H 14.6984 kJ/mol # Calculated enthalpy of reaction CO3-2
+#         Enthalpy of formation:        -161.385 kcal/mol
         -analytic -6.9958e+1 -3.3526e-2 -7.0846e+1 2.8224e+1 -1.0849e+0
 #       -Range:  0-300
 
 2 HAcetate + Ca+2 = Ca(Acetate)2 + 2 H+
         -llnl_gamma 3
         log_k -7.3814
-	-delta_H -2.7196 kJ/mol # Calculated enthalpy of reaction Ca(Acetate)2
-#	Enthalpy of formation:	-362.65 kcal/mol
+          -delta_H -2.7196 kJ/mol # Calculated enthalpy of reaction Ca(Acetate)2
+#         Enthalpy of formation:        -362.65 kcal/mol
         -analytic -1.032e+1 4.0012e-3 -3.6281e+3 2.4421e+0 7.0175e+5
 #       -Range:  0-300
 
 O_phthalate-2 + Ca+2 = Ca(O_phthalate)
         -llnl_gamma 3
         log_k 2.42
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Ca(O_phthalate)
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Ca(O_phthalate)
+#         Enthalpy of formation:        -0 kcal/mol
 
 H2O + Ca+2 + B(OH)3 = CaB(OH)4+ + H+
         -llnl_gamma 4
         log_k -7.4222
-	-delta_H 0 # Not possible to calculate enthalpy of reaction CaB(OH)4+
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction CaB(OH)4+
+#         Enthalpy of formation:        -0 kcal/mol
 
 Ca+2 + HAcetate = CaAcetate+ + H+
         -llnl_gamma 4
         log_k -3.8263
-	-delta_H 1.17152 kJ/mol # Calculated enthalpy of reaction CaAcetate+
-#	Enthalpy of formation:	-245.62 kcal/mol
+          -delta_H 1.17152 kJ/mol # Calculated enthalpy of reaction CaAcetate+
+#         Enthalpy of formation:        -245.62 kcal/mol
         -analytic -8.8826e+0 3.1672e-3 -1.0764e+3 2.0526e+0 2.3599e+5
 #       -Range:  0-300
 
 HCO3- + Ca+2 = CaCO3 + H+
         -llnl_gamma 3
         log_k -7.0017
-	-delta_H 30.5767 kJ/mol # Calculated enthalpy of reaction CaCO3
-#	Enthalpy of formation:	-287.39 kcal/mol
+          -delta_H 30.5767 kJ/mol # Calculated enthalpy of reaction CaCO3
+#         Enthalpy of formation:        -287.39 kcal/mol
         -analytic 2.3045e+2 5.535e-2 -8.5056e+3 -9.1096e+1 -1.3279e+2
 #       -Range:  0-300
 
 Cl- + Ca+2 = CaCl+
         -llnl_gamma 4
         log_k -0.6956
-	-delta_H 2.02087 kJ/mol # Calculated enthalpy of reaction CaCl+
-#	Enthalpy of formation:	-169.25 kcal/mol
+          -delta_H 2.02087 kJ/mol # Calculated enthalpy of reaction CaCl+
+#         Enthalpy of formation:        -169.25 kcal/mol
         -analytic 8.1498e+1 3.8387e-2 -1.3763e+3 -3.5968e+1 -2.1501e+1
 #       -Range:  0-300
 
 2 Cl- + Ca+2 = CaCl2
         -llnl_gamma 3
         log_k -0.6436
-	-delta_H -5.8325 kJ/mol # Calculated enthalpy of reaction CaCl2
-#	Enthalpy of formation:	-211.06 kcal/mol
+          -delta_H -5.8325 kJ/mol # Calculated enthalpy of reaction CaCl2
+#         Enthalpy of formation:        -211.06 kcal/mol
         -analytic 1.8178e+2 7.691e-2 -3.1088e+3 -7.876e+1 -4.8563e+1
 #       -Range:  0-300
 
 F- + Ca+2 = CaF+
         -llnl_gamma 4
         log_k 0.6817
-	-delta_H 5.6484 kJ/mol # Calculated enthalpy of reaction CaF+
-#	Enthalpy of formation:	-208.6 kcal/mol
+          -delta_H 5.6484 kJ/mol # Calculated enthalpy of reaction CaF+
+#         Enthalpy of formation:        -208.6 kcal/mol
         -analytic 7.8058e+1 3.8276e-2 -1.3289e+3 -3.4071e+1 -2.0759e+1
 #       -Range:  0-300
 
 HPO4-2 + H+ + Ca+2 = CaH2PO4+
         -llnl_gamma 4
         log_k 1.4
-	-delta_H 0 # Not possible to calculate enthalpy of reaction CaH2PO4+
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction CaH2PO4+
+#         Enthalpy of formation:        -0 kcal/mol
 
 HCO3- + Ca+2 = CaHCO3+
         -llnl_gamma 4
         log_k 1.0467
-	-delta_H 1.45603 kJ/mol # Calculated enthalpy of reaction CaHCO3+
-#	Enthalpy of formation:	-294.35 kcal/mol
+          -delta_H 1.45603 kJ/mol # Calculated enthalpy of reaction CaHCO3+
+#         Enthalpy of formation:        -294.35 kcal/mol
         -analytic 5.5985e+1 3.4639e-2 -3.6972e+2 -2.5864e+1 -5.7859e+0
 #       -Range:  0-300
 
 HPO4-2 + Ca+2 = CaHPO4
         -llnl_gamma 3
         log_k 2.74
-	-delta_H 0 # Not possible to calculate enthalpy of reaction CaHPO4
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction CaHPO4
+#         Enthalpy of formation:        -0 kcal/mol
 
 NO3- + Ca+2 = CaNO3+
         -llnl_gamma 4
         log_k 0.7
-	-delta_H 0 # Not possible to calculate enthalpy of reaction CaNO3+
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction CaNO3+
+#         Enthalpy of formation:        -0 kcal/mol
 
 H2O + Ca+2 = CaOH+ + H+
         -llnl_gamma 4
         log_k -12.85
-	-delta_H 0 # Not possible to calculate enthalpy of reaction CaOH+
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction CaOH+
+#         Enthalpy of formation:        -0 kcal/mol
 
 2 HPO4-2 + Ca+2 = CaP2O7-2 + H2O
         -llnl_gamma 4
         log_k 3.0537
-	-delta_H 0 # Not possible to calculate enthalpy of reaction CaP2O7-2
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction CaP2O7-2
+#         Enthalpy of formation:        -0 kcal/mol
 
 HPO4-2 + Ca+2 = CaPO4- + H+
         -llnl_gamma 4
         log_k -5.8618
-	-delta_H 0 # Not possible to calculate enthalpy of reaction CaPO4-
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction CaPO4-
+#         Enthalpy of formation:        -0 kcal/mol
 
 SO4-2 + Ca+2 = CaSO4
         -llnl_gamma 3
         log_k 2.1111
-	-delta_H 5.4392 kJ/mol # Calculated enthalpy of reaction CaSO4
-#	Enthalpy of formation:	-345.9 kcal/mol
+          -delta_H 5.4392 kJ/mol # Calculated enthalpy of reaction CaSO4
+#         Enthalpy of formation:        -345.9 kcal/mol
         -analytic 2.8618e+2 8.4084e-2 -7.688e+3 -1.1449e+2 -1.2005e+2
 #       -Range:  0-300
 
 2 HAcetate + Cd+2 = Cd(Acetate)2 + 2 H+
         -llnl_gamma 3
         log_k -6.3625
-	-delta_H -17.4891 kJ/mol # Calculated enthalpy of reaction Cd(Acetate)2
-#	Enthalpy of formation:	-254.52 kcal/mol
+          -delta_H -17.4891 kJ/mol # Calculated enthalpy of reaction Cd(Acetate)2
+#         Enthalpy of formation:        -254.52 kcal/mol
         -analytic -1.9344e+1 2.5894e-3 -3.2847e+3 5.8489e+0 7.8041e+5
 #       -Range:  0-300
 
 3 HAcetate + Cd+2 = Cd(Acetate)3- + 3 H+
         -llnl_gamma 4
         log_k -10.8558
-	-delta_H -40.0409 kJ/mol # Calculated enthalpy of reaction Cd(Acetate)3-
-#	Enthalpy of formation:	-376.01 kcal/mol
+          -delta_H -40.0409 kJ/mol # Calculated enthalpy of reaction Cd(Acetate)3-
+#         Enthalpy of formation:        -376.01 kcal/mol
         -analytic 4.829e+1 -3.4317e-3 -1.5122e+4 -1.3203e+1 2.2479e+6
 #       -Range:  0-300
 
 4 HAcetate + Cd+2 = Cd(Acetate)4-2 + 4 H+
         -llnl_gamma 4
         log_k -16.9163
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Cd(Acetate)4-2
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Cd(Acetate)4-2
+#         Enthalpy of formation:        -0 kcal/mol
 
  2 Cyanide- + Cd+2 = Cd(Cyanide)2
          -llnl_gamma 3
          log_k 10.3551
- 	-delta_H 0 # Not possible to calculate enthalpy of reaction Cd(Cyanide)2
- #	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Cd(Cyanide)2
+ #        Enthalpy of formation:        -0 kcal/mol
 
  3 Cyanide- + Cd+2 = Cd(Cyanide)3-
          -llnl_gamma 4
          log_k 14.8191
- 	-delta_H 0 # Not possible to calculate enthalpy of reaction Cd(Cyanide)3-
- #	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Cd(Cyanide)3-
+ #        Enthalpy of formation:        -0 kcal/mol
 
  4 Cyanide- + Cd+2 = Cd(Cyanide)4-2
          -llnl_gamma 4
          log_k 18.267
- 	-delta_H 0 # Not possible to calculate enthalpy of reaction Cd(Cyanide)4-2
- #	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Cd(Cyanide)4-2
+ #        Enthalpy of formation:        -0 kcal/mol
 
 
 2 HCO3- + Cd+2 = Cd(CO3)2-2 + 2 H+
         -llnl_gamma 4
         log_k -14.2576
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Cd(CO3)2-2
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Cd(CO3)2-2
+#         Enthalpy of formation:        -0 kcal/mol
 
 2 N3- + Cd+2 = Cd(N3)2
         -llnl_gamma 0
         log_k 2.4606
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Cd(N3)2
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Cd(N3)2
+#         Enthalpy of formation:        -0 kcal/mol
 
 3 N3- + Cd+2 = Cd(N3)3-
         -llnl_gamma 4
         log_k 3.1263
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Cd(N3)3-
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Cd(N3)3-
+#         Enthalpy of formation:        -0 kcal/mol
 
 4 N3- + Cd+2 = Cd(N3)4-2
         -llnl_gamma 4
         log_k 3.4942
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Cd(N3)4-2
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Cd(N3)4-2
+#         Enthalpy of formation:        -0 kcal/mol
 
 NH3 + Cd+2 = Cd(NH3)+2
         -llnl_gamma 4.5
         log_k 2.5295
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Cd(NH3)+2
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Cd(NH3)+2
+#         Enthalpy of formation:        -0 kcal/mol
 
 2 NH3 + Cd+2 = Cd(NH3)2+2
         -llnl_gamma 4.5
         log_k 4.876
-	-delta_H -27.6533 kJ/mol # Calculated enthalpy of reaction Cd(NH3)2+2
-#	Enthalpy of formation:	-266.225 kJ/mol
+          -delta_H -27.6533 kJ/mol # Calculated enthalpy of reaction Cd(NH3)2+2
+#         Enthalpy of formation:        -266.225 kJ/mol
         -analytic 1.0738e+2 1.6071e-3 -3.2536e+3 -3.7202e+1 -5.0801e+1
 #       -Range:  0-300
 
 4 NH3 + Cd+2 = Cd(NH3)4+2
         -llnl_gamma 4.5
         log_k 7.2914
-	-delta_H -49.0684 kJ/mol # Calculated enthalpy of reaction Cd(NH3)4+2
-#	Enthalpy of formation:	-450.314 kJ/mol
+          -delta_H -49.0684 kJ/mol # Calculated enthalpy of reaction Cd(NH3)4+2
+#         Enthalpy of formation:        -450.314 kJ/mol
         -analytic 1.567e+2 -9.4949e-3 -5.0986e+3 -5.2316e+1 -7.9603e+1
 #       -Range:  0-300
 
 2 H2O + Cd+2 = Cd(OH)2 + 2 H+
         -llnl_gamma 3
         log_k -20.3402
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Cd(OH)2
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Cd(OH)2
+#         Enthalpy of formation:        -0 kcal/mol
 
 3 H2O + Cd+2 = Cd(OH)3- + 3 H+
         -llnl_gamma 4
         log_k -33.2852
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Cd(OH)3-
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Cd(OH)3-
+#         Enthalpy of formation:        -0 kcal/mol
 
 4 H2O + Cd+2 = Cd(OH)4-2 + 4 H+
         -llnl_gamma 4
         log_k -47.3303
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Cd(OH)4-2
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Cd(OH)4-2
+#         Enthalpy of formation:        -0 kcal/mol
 
 H2O + Cl- + Cd+2 = Cd(OH)Cl + H+
         -llnl_gamma 3
         log_k -7.4328
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Cd(OH)Cl
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Cd(OH)Cl
+#         Enthalpy of formation:        -0 kcal/mol
 
 2 Thiocyanate- + Cd+2 = Cd(Thiocyanate)2
         -llnl_gamma 3
         log_k 1.8649
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Cd(Thiocyanate)2
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Cd(Thiocyanate)2
+#         Enthalpy of formation:        -0 kcal/mol
 
 3 Thiocyanate- + Cd+2 = Cd(Thiocyanate)3-
         -llnl_gamma 4
         log_k 1.9
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Cd(Thiocyanate)3-
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Cd(Thiocyanate)3-
+#         Enthalpy of formation:        -0 kcal/mol
 
 2 Cd+2 + H2O = Cd2OH+3 + H+
         -llnl_gamma 5
         log_k -9.3851
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Cd2OH+3
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Cd2OH+3
+#         Enthalpy of formation:        -0 kcal/mol
 
 4 H2O + 4 Cd+2 = Cd4(OH)4+4 + 4 H+
         -llnl_gamma 5.5
         log_k -362.1263
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Cd4(OH)4+4
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Cd4(OH)4+4
+#         Enthalpy of formation:        -0 kcal/mol
 
 Cd+2 + Br- = CdBr+
         -llnl_gamma 4
         log_k 2.1424
-	-delta_H -3.35588 kJ/mol # Calculated enthalpy of reaction CdBr+
-#	Enthalpy of formation:	-200.757 kJ/mol
+          -delta_H -3.35588 kJ/mol # Calculated enthalpy of reaction CdBr+
+#         Enthalpy of formation:        -200.757 kJ/mol
         -analytic 1.4922e+2 5.0059e-2 -3.3035e+3 -6.0984e+1 -5.1593e+1
 #       -Range:  0-300
 
 2 Br- + Cd+2 = CdBr2
         -llnl_gamma 3
         log_k 2.8614
-	-delta_H 0 # Not possible to calculate enthalpy of reaction CdBr2
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction CdBr2
+#         Enthalpy of formation:        -0 kcal/mol
 
 3 Br- + Cd+2 = CdBr3-
         -llnl_gamma 4
         log_k 3.0968
-	-delta_H 0 # Not possible to calculate enthalpy of reaction CdBr3-
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction CdBr3-
+#         Enthalpy of formation:        -0 kcal/mol
 
 Cd+2 + HAcetate = CdAcetate+ + H+
         -llnl_gamma 4
         log_k -2.8294
-	-delta_H -7.02912 kJ/mol # Calculated enthalpy of reaction CdAcetate+
-#	Enthalpy of formation:	-135.92 kcal/mol
+          -delta_H -7.02912 kJ/mol # Calculated enthalpy of reaction CdAcetate+
+#         Enthalpy of formation:        -135.92 kcal/mol
         -analytic -8.8425e+0 1.7178e-3 -1.1758e+3 2.4435e+0 3.0321e+5
 #       -Range:  0-300
 
 Cd+2 + Cyanide- = CdCyanide+
         -llnl_gamma 4
         log_k 5.3129
-	-delta_H 0 # Not possible to calculate enthalpy of reaction CdCyanide+
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction CdCyanide+
+#         Enthalpy of formation:        -0 kcal/mol
 
 HCO3- + Cd+2 = CdCO3 + H+
         -llnl_gamma 3
         log_k -7.3288
-	-delta_H 0 # Not possible to calculate enthalpy of reaction CdCO3
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction CdCO3
+#         Enthalpy of formation:        -0 kcal/mol
 
 Cl- + Cd+2 = CdCl+
         -llnl_gamma 4
         log_k 2.7059
-	-delta_H 2.33843 kJ/mol # Calculated enthalpy of reaction CdCl+
-#	Enthalpy of formation:	-240.639 kJ/mol
+          -delta_H 2.33843 kJ/mol # Calculated enthalpy of reaction CdCl+
+#         Enthalpy of formation:        -240.639 kJ/mol
 2 Cl- + Cd+2 = CdCl2
         -llnl_gamma 3
         log_k 3.3384
-	-delta_H 5.1261 kJ/mol # Calculated enthalpy of reaction CdCl2
-#	Enthalpy of formation:	-404.931 kJ/mol
+          -delta_H 5.1261 kJ/mol # Calculated enthalpy of reaction CdCl2
+#         Enthalpy of formation:        -404.931 kJ/mol
         -analytic 1.4052e+2 4.9221e-2 -3.2625e+3 -5.6946e+1 -5.5451e+1
 #       -Range:  0-200
 
 3 Cl- + Cd+2 = CdCl3-
         -llnl_gamma 4
         log_k 2.7112
-	-delta_H 15.9388 kJ/mol # Calculated enthalpy of reaction CdCl3-
-#	Enthalpy of formation:	-561.198 kJ/mol
+          -delta_H 15.9388 kJ/mol # Calculated enthalpy of reaction CdCl3-
+#         Enthalpy of formation:        -561.198 kJ/mol
         -analytic 3.5108e+2 1.0219e-1 -9.9103e+3 -1.3965e+2 -1.5474e+2
 #       -Range:  0-300
 
 HCO3- + Cd+2 = CdHCO3+
         -llnl_gamma 4
         log_k 1.5
-	-delta_H 0 # Not possible to calculate enthalpy of reaction CdHCO3+
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction CdHCO3+
+#         Enthalpy of formation:        -0 kcal/mol
 
 I- + Cd+2 = CdI+
         -llnl_gamma 4
         log_k 2.071
-	-delta_H -9.02584 kJ/mol # Calculated enthalpy of reaction CdI+
-#	Enthalpy of formation:	-141.826 kJ/mol
+          -delta_H -9.02584 kJ/mol # Calculated enthalpy of reaction CdI+
+#         Enthalpy of formation:        -141.826 kJ/mol
         -analytic 1.5019e+2 5.032e-2 -3.081e+3 -6.1738e+1 -4.812e+1
 #       -Range:  0-300
 
 2 I- + Cd+2 = CdI2
         -llnl_gamma 3
         log_k 3.4685
-	-delta_H 0 # Not possible to calculate enthalpy of reaction CdI2
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction CdI2
+#         Enthalpy of formation:        -0 kcal/mol
 
 3 I- + Cd+2 = CdI3-
         -llnl_gamma 4
         log_k 4.5506
-	-delta_H 0 # Not possible to calculate enthalpy of reaction CdI3-
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction CdI3-
+#         Enthalpy of formation:        -0 kcal/mol
 
 4 I- + Cd+2 = CdI4-2
         -llnl_gamma 4
         log_k 5.3524
-	-delta_H -38.8566 kJ/mol # Calculated enthalpy of reaction CdI4-2
-#	Enthalpy of formation:	-342.364 kJ/mol
+          -delta_H -38.8566 kJ/mol # Calculated enthalpy of reaction CdI4-2
+#         Enthalpy of formation:        -342.364 kJ/mol
         -analytic 4.3154e+2 1.4257e-1 -8.4464e+3 -1.7795e+2 -1.3193e+2
 #       -Range:  0-300
 
 N3- + Cd+2 = CdN3+
         -llnl_gamma 4
         log_k 1.497
-	-delta_H 0 # Not possible to calculate enthalpy of reaction CdN3+
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction CdN3+
+#         Enthalpy of formation:        -0 kcal/mol
 
 NO2- + Cd+2 = CdNO2+
         -llnl_gamma 4
         log_k 2.37
-	-delta_H 0 # Not possible to calculate enthalpy of reaction CdNO2+
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction CdNO2+
+#         Enthalpy of formation:        -0 kcal/mol
 
 H2O + Cd+2 = CdOH+ + H+
         -llnl_gamma 4
         log_k -10.0751
-	-delta_H 0 # Not possible to calculate enthalpy of reaction CdOH+
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction CdOH+
+#         Enthalpy of formation:        -0 kcal/mol
 
 2 HPO4-2 + Cd+2 = CdP2O7-2 + H2O
         -llnl_gamma 4
         log_k 4.8094
-	-delta_H 0 # Not possible to calculate enthalpy of reaction CdP2O7-2
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction CdP2O7-2
+#         Enthalpy of formation:        -0 kcal/mol
 
 Thiocyanate- + Cd+2 = CdThiocyanate+
         -llnl_gamma 4
         log_k 1.3218
-	-delta_H 0 # Not possible to calculate enthalpy of reaction CdThiocyanate+
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction CdThiocyanate+
+#         Enthalpy of formation:        -0 kcal/mol
 
 SO4-2 + Cd+2 = CdSO4
         -llnl_gamma 3
         log_k 0.0028
-	-delta_H 0.20436 kJ/mol # Calculated enthalpy of reaction CdSO4
-#	Enthalpy of formation:	-985.295 kJ/mol
+          -delta_H 0.20436 kJ/mol # Calculated enthalpy of reaction CdSO4
+#         Enthalpy of formation:        -985.295 kJ/mol
         -analytic -8.9926e+0 -1.9109e-3 2.7454e+2 3.4949e+0 4.6651e+0
 #       -Range:  0-200
 
 SeO4-2 + Cd+2 = CdSeO4
         -llnl_gamma 3
         log_k 2.27
-	-delta_H 0 # Not possible to calculate enthalpy of reaction CdSeO4
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction CdSeO4
+#         Enthalpy of formation:        -0 kcal/mol
 
 2 HAcetate + Ce+3 = Ce(Acetate)2+ + 2 H+
         -llnl_gamma 4
         log_k -4.8159
-	-delta_H -22.9702 kJ/mol # Calculated enthalpy of reaction Ce(Acetate)2+
-#	Enthalpy of formation:	-405.09 kcal/mol
+          -delta_H -22.9702 kJ/mol # Calculated enthalpy of reaction Ce(Acetate)2+
+#         Enthalpy of formation:        -405.09 kcal/mol
         -analytic -3.4653e+1 2.0716e-4 -6.34e+2 1.0678e+1 4.8922e+5
 #       -Range:  0-300
 
 3 HAcetate + Ce+3 = Ce(Acetate)3 + 3 H+
         -llnl_gamma 3
         log_k -8.151
-	-delta_H -38.7438 kJ/mol # Calculated enthalpy of reaction Ce(Acetate)3
-#	Enthalpy of formation:	-524.96 kcal/mol
+          -delta_H -38.7438 kJ/mol # Calculated enthalpy of reaction Ce(Acetate)3
+#         Enthalpy of formation:        -524.96 kcal/mol
         -analytic -2.3361e+1 2.3896e-3 -1.8035e+3 5.0888e+0 7.1021e+5
 #       -Range:  0-300
 
 2 HCO3- + Ce+3 = Ce(CO3)2- + 2 H+
         -llnl_gamma 4
         log_k -8.1576
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Ce(CO3)2-
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Ce(CO3)2-
+#         Enthalpy of formation:        -0 kcal/mol
 
 2 HPO4-2 + Ce+3 = Ce(HPO4)2-
         -llnl_gamma 4
         log_k 8.7
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Ce(HPO4)2-
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Ce(HPO4)2-
+#         Enthalpy of formation:        -0 kcal/mol
 
 2 H2O + Ce+4 = Ce(OH)2+2 + 2 H+
         -llnl_gamma 4.5
         log_k 2.0098
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Ce(OH)2+2
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Ce(OH)2+2
+#         Enthalpy of formation:        -0 kcal/mol
 
 2 HPO4-2 + Ce+3 = Ce(PO4)2-3 + 2 H+
         -llnl_gamma 4
         log_k -6.1437
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Ce(PO4)2-3
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Ce(PO4)2-3
+#         Enthalpy of formation:        -0 kcal/mol
 
 2 H2O + 2 Ce+4 = Ce2(OH)2+6 + 2 H+
         -llnl_gamma 6
         log_k 3.0098
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Ce2(OH)2+6
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Ce2(OH)2+6
+#         Enthalpy of formation:        -0 kcal/mol
 
 5 H2O + 3 Ce+3 = Ce3(OH)5+4 + 5 H+
         -llnl_gamma 5.5
         log_k -33.4754
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Ce3(OH)5+4
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Ce3(OH)5+4
+#         Enthalpy of formation:        -0 kcal/mol
 
 Ce+3 + Br- = CeBr+2
         -llnl_gamma 4.5
         log_k 0.3797
-	-delta_H 3.0585 kJ/mol # Calculated enthalpy of reaction CeBr+2
-#	Enthalpy of formation:	-195.709 kcal/mol
+          -delta_H 3.0585 kJ/mol # Calculated enthalpy of reaction CeBr+2
+#         Enthalpy of formation:        -195.709 kcal/mol
         -analytic 7.579e+1 3.604e-2 -1.2647e+3 -3.3094e+1 -1.9757e+1
 #       -Range:  0-300
 
 Ce+3 + HAcetate = CeAcetate+2 + H+
         -llnl_gamma 4.5
         log_k -2.0304
-	-delta_H -12.0918 kJ/mol # Calculated enthalpy of reaction CeAcetate+2
-#	Enthalpy of formation:	-286.39 kcal/mol
+          -delta_H -12.0918 kJ/mol # Calculated enthalpy of reaction CeAcetate+2
+#         Enthalpy of formation:        -286.39 kcal/mol
         -analytic -1.608e+1 6.6239e-4 -6.0721e+2 5.0845e+0 2.9512e+5
 #       -Range:  0-300
 
 HCO3- + Ce+3 = CeCO3+ + H+
         -llnl_gamma 4
         log_k -2.9284
-	-delta_H 93.345 kJ/mol # Calculated enthalpy of reaction CeCO3+
-#	Enthalpy of formation:	-309.988 kcal/mol
+          -delta_H 93.345 kJ/mol # Calculated enthalpy of reaction CeCO3+
+#         Enthalpy of formation:        -309.988 kcal/mol
         -analytic 2.3292e+2 5.3153e-2 -7.118e+3 -9.2061e+1 -1.1114e+2
 #       -Range:  0-300
 
 Cl- + Ce+3 = CeCl+2
         -llnl_gamma 4.5
         log_k 0.3086
-	-delta_H 14.7821 kJ/mol # Calculated enthalpy of reaction CeCl+2
-#	Enthalpy of formation:	-203.8 kcal/mol
+          -delta_H 14.7821 kJ/mol # Calculated enthalpy of reaction CeCl+2
+#         Enthalpy of formation:        -203.8 kcal/mol
         -analytic 8.3534e+1 3.8166e-2 -2.0058e+3 -3.5504e+1 -3.1324e+1
 #       -Range:  0-300
 
 2 Cl- + Ce+3 = CeCl2+
         -llnl_gamma 4
         log_k 0.0308
-	-delta_H 20.7777 kJ/mol # Calculated enthalpy of reaction CeCl2+
-#	Enthalpy of formation:	-242.3 kcal/mol
+          -delta_H 20.7777 kJ/mol # Calculated enthalpy of reaction CeCl2+
+#         Enthalpy of formation:        -242.3 kcal/mol
         -analytic 2.3011e+2 8.1428e-2 -6.1292e+3 -9.4468e+1 -9.5708e+1
 #       -Range:  0-300
 
 3 Cl- + Ce+3 = CeCl3
         -llnl_gamma 3
         log_k -0.3936
-	-delta_H 15.4766 kJ/mol # Calculated enthalpy of reaction CeCl3
-#	Enthalpy of formation:	-283.5 kcal/mol
+          -delta_H 15.4766 kJ/mol # Calculated enthalpy of reaction CeCl3
+#         Enthalpy of formation:        -283.5 kcal/mol
         -analytic 4.4073e+2 1.2994e-1 -1.2308e+4 -1.7722e+2 -1.9218e+2
 #       -Range:  0-300
 
 4 Cl- + Ce+3 = CeCl4-
         -llnl_gamma 4
         log_k -0.7447
-	-delta_H -1.95811 kJ/mol # Calculated enthalpy of reaction CeCl4-
-#	Enthalpy of formation:	-327.6 kcal/mol
+          -delta_H -1.95811 kJ/mol # Calculated enthalpy of reaction CeCl4-
+#         Enthalpy of formation:        -327.6 kcal/mol
         -analytic 5.223e+2 1.349e-1 -1.4859e+4 -2.0747e+2 -2.3201e+2
 #       -Range:  0-300
 
 ClO4- + Ce+3 = CeClO4+2
         -llnl_gamma 4.5
         log_k 1.9102
-	-delta_H -49.0197 kJ/mol # Calculated enthalpy of reaction CeClO4+2
-#	Enthalpy of formation:	-210.026 kcal/mol
+          -delta_H -49.0197 kJ/mol # Calculated enthalpy of reaction CeClO4+2
+#         Enthalpy of formation:        -210.026 kcal/mol
         -analytic -1.3609e+1 1.8115e-2 3.9869e+3 -1.3033e+0 6.2215e+1
 #       -Range:  0-300
 
 F- + Ce+3 = CeF+2
         -llnl_gamma 4.5
         log_k 4.2221
-	-delta_H 23.2212 kJ/mol # Calculated enthalpy of reaction CeF+2
-#	Enthalpy of formation:	-242 kcal/mol
+          -delta_H 23.2212 kJ/mol # Calculated enthalpy of reaction CeF+2
+#         Enthalpy of formation:        -242 kcal/mol
         -analytic 1.0303e+2 4.173e-2 -2.8424e+3 -4.1094e+1 -4.4383e+1
 #       -Range:  0-300
 
 2 F- + Ce+3 = CeF2+
         -llnl_gamma 4
         log_k 7.2714
-	-delta_H 15.0624 kJ/mol # Calculated enthalpy of reaction CeF2+
-#	Enthalpy of formation:	-324.1 kcal/mol
+          -delta_H 15.0624 kJ/mol # Calculated enthalpy of reaction CeF2+
+#         Enthalpy of formation:        -324.1 kcal/mol
         -analytic 2.5063e+2 8.5224e-2 -6.2219e+3 -1.0017e+2 -9.716e+1
 #       -Range:  0-300
 
 3 F- + Ce+3 = CeF3
         -llnl_gamma 3
         log_k 9.5144
-	-delta_H -6.0668 kJ/mol # Calculated enthalpy of reaction CeF3
-#	Enthalpy of formation:	-409.3 kcal/mol
+          -delta_H -6.0668 kJ/mol # Calculated enthalpy of reaction CeF3
+#         Enthalpy of formation:        -409.3 kcal/mol
         -analytic 4.6919e+2 1.3664e-1 -1.1745e+4 -1.8629e+2 -1.834e+2
 #       -Range:  0-300
 
 4 F- + Ce+3 = CeF4-
         -llnl_gamma 4
         log_k 11.3909
-	-delta_H -45.6056 kJ/mol # Calculated enthalpy of reaction CeF4-
-#	Enthalpy of formation:	-498.9 kcal/mol
+          -delta_H -45.6056 kJ/mol # Calculated enthalpy of reaction CeF4-
+#         Enthalpy of formation:        -498.9 kcal/mol
         -analytic 5.3522e+2 1.3856e-1 -1.2722e+4 -2.1112e+2 -1.9868e+2
 #       -Range:  0-300
 
 HPO4-2 + H+ + Ce+3 = CeH2PO4+2
         -llnl_gamma 4.5
         log_k 9.6684
-	-delta_H -16.2548 kJ/mol # Calculated enthalpy of reaction CeH2PO4+2
-#	Enthalpy of formation:	-480.1 kcal/mol
+          -delta_H -16.2548 kJ/mol # Calculated enthalpy of reaction CeH2PO4+2
+#         Enthalpy of formation:        -480.1 kcal/mol
         -analytic 1.1338e+2 6.3771e-2 5.2908e+1 -4.9649e+1 7.9189e-1
 #       -Range:  0-300
 
 HCO3- + Ce+3 = CeHCO3+2
         -llnl_gamma 4.5
         log_k 1.919
-	-delta_H 8.77803 kJ/mol # Calculated enthalpy of reaction CeHCO3+2
-#	Enthalpy of formation:	-330.2 kcal/mol
+          -delta_H 8.77803 kJ/mol # Calculated enthalpy of reaction CeHCO3+2
+#         Enthalpy of formation:        -330.2 kcal/mol
         -analytic 4.4441e+1 3.2077e-2 -3.0714e+2 -2.0622e+1 -4.806e+0
 #       -Range:  0-300
 
 HPO4-2 + Ce+3 = CeHPO4+
         -llnl_gamma 4
         log_k 5.2
-	-delta_H 0 # Not possible to calculate enthalpy of reaction CeHPO4+
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction CeHPO4+
+#         Enthalpy of formation:        -0 kcal/mol
 
 IO3- + Ce+3 = CeIO3+2
         -llnl_gamma 4.5
         log_k 1.9
-	-delta_H -21.1627 kJ/mol # Calculated enthalpy of reaction CeIO3+2
-#	Enthalpy of formation:	-225.358 kcal/mol
+          -delta_H -21.1627 kJ/mol # Calculated enthalpy of reaction CeIO3+2
+#         Enthalpy of formation:        -225.358 kcal/mol
         -analytic 3.3756e+1 2.8528e-2 1.2847e+3 -1.8042e+1 2.0036e+1
 #       -Range:  0-300
 
 NO3- + Ce+3 = CeNO3+2
         -llnl_gamma 4.5
         log_k 1.3143
-	-delta_H -26.6563 kJ/mol # Calculated enthalpy of reaction CeNO3+2
-#	Enthalpy of formation:	-223.2 kcal/mol
+          -delta_H -26.6563 kJ/mol # Calculated enthalpy of reaction CeNO3+2
+#         Enthalpy of formation:        -223.2 kcal/mol
         -analytic 2.2772e+1 2.5931e-2 1.995e+3 -1.449e+1 3.1124e+1
 #       -Range:  0-300
 
 H2O + Ce+3 = CeO+ + 2 H+
         -llnl_gamma 4
         log_k -16.4103
-	-delta_H 112.202 kJ/mol # Calculated enthalpy of reaction CeO+
-#	Enthalpy of formation:	-208.9 kcal/mol
+          -delta_H 112.202 kJ/mol # Calculated enthalpy of reaction CeO+
+#         Enthalpy of formation:        -208.9 kcal/mol
         -analytic 1.9881e+2 3.1302e-2 -1.4331e+4 -7.1323e+1 -2.2368e+2
 #       -Range:  0-300
 
 2 H2O + Ce+3 = CeO2- + 4 H+
         -llnl_gamma 4
         log_k -38.758
-	-delta_H 308.503 kJ/mol # Calculated enthalpy of reaction CeO2-
-#	Enthalpy of formation:	-230.3 kcal/mol
+          -delta_H 308.503 kJ/mol # Calculated enthalpy of reaction CeO2-
+#         Enthalpy of formation:        -230.3 kcal/mol
         -analytic 1.0059e+2 3.4824e-3 -1.5873e+4 -3.3056e+1 -4.7656e+5
 #       -Range:  0-300
 
 2 H2O + Ce+3 = CeO2H + 3 H+
         -llnl_gamma 3
         log_k -26.1503
-	-delta_H 228.17 kJ/mol # Calculated enthalpy of reaction CeO2H
-#	Enthalpy of formation:	-249.5 kcal/mol
+          -delta_H 228.17 kJ/mol # Calculated enthalpy of reaction CeO2H
+#         Enthalpy of formation:        -249.5 kcal/mol
         -analytic 3.565e+2 4.6708e-2 -2.432e+4 -1.2731e+2 -3.7959e+2
 #       -Range:  0-300
 
 H2O + Ce+3 = CeOH+2 + H+
         -llnl_gamma 4.5
         log_k -8.4206
-	-delta_H 73.2911 kJ/mol # Calculated enthalpy of reaction CeOH+2
-#	Enthalpy of formation:	-218.2 kcal/mol
+          -delta_H 73.2911 kJ/mol # Calculated enthalpy of reaction CeOH+2
+#         Enthalpy of formation:        -218.2 kcal/mol
         -analytic 7.5809e+1 1.2863e-2 -6.7244e+3 -2.6473e+1 -1.0495e+2
 #       -Range:  0-300
 
 H2O + Ce+4 = CeOH+3 + H+
         -llnl_gamma 5
         log_k 3.2049
-	-delta_H 0 # Not possible to calculate enthalpy of reaction CeOH+3
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction CeOH+3
+#         Enthalpy of formation:        -0 kcal/mol
 
 HPO4-2 + Ce+3 = CePO4 + H+
         -llnl_gamma 3
         log_k -0.9718
-	-delta_H 0 # Not possible to calculate enthalpy of reaction CePO4
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction CePO4
+#         Enthalpy of formation:        -0 kcal/mol
 
 SO4-2 + Ce+3 = CeSO4+
         -llnl_gamma 4
         log_k -3.687
-	-delta_H 19.2464 kJ/mol # Calculated enthalpy of reaction CeSO4+
-#	Enthalpy of formation:	-380.2 kcal/mol
+          -delta_H 19.2464 kJ/mol # Calculated enthalpy of reaction CeSO4+
+#         Enthalpy of formation:        -380.2 kcal/mol
         -analytic 3.0156e+2 8.5149e-2 -1.1025e+4 -1.1866e+2 -1.7213e+2
 #       -Range:  0-300
 
 2 HAcetate + Co+2 = Co(Acetate)2 + 2 H+
         -llnl_gamma 3
         log_k -7.1468
-	-delta_H -22.4262 kJ/mol # Calculated enthalpy of reaction Co(Acetate)2
-#	Enthalpy of formation:	-251.46 kcal/mol
+          -delta_H -22.4262 kJ/mol # Calculated enthalpy of reaction Co(Acetate)2
+#         Enthalpy of formation:        -251.46 kcal/mol
         -analytic -2.0661e+1 2.9014e-3 -2.2146e+3 5.1702e+0 6.4968e+5
 #       -Range:  0-300
 
 3 HAcetate + Co+2 = Co(Acetate)3- + 3 H+
         -llnl_gamma 4
         log_k -11.281
-	-delta_H -48.2415 kJ/mol # Calculated enthalpy of reaction Co(Acetate)3-
-#	Enthalpy of formation:	-373.73 kcal/mol
+          -delta_H -48.2415 kJ/mol # Calculated enthalpy of reaction Co(Acetate)3-
+#         Enthalpy of formation:        -373.73 kcal/mol
         -analytic 6.3384e+1 -4.0669e-3 -1.4715e+4 -1.9518e+1 2.1524e+6
 #       -Range:  0-300
 
 2 HS- + Co+2 = Co(HS)2
         -llnl_gamma 3
         log_k 9.0306
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Co(HS)2
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Co(HS)2
+#         Enthalpy of formation:        -0 kcal/mol
 
 2 H2O + Co+2 = Co(OH)2 + 2 H+
         -llnl_gamma 3
         log_k -18.8
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Co(OH)2
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Co(OH)2
+#         Enthalpy of formation:        -0 kcal/mol
 
 4 H2O + Co+2 = Co(OH)4-2 + 4 H+
         -llnl_gamma 4
         log_k -45.7803
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Co(OH)4-2
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Co(OH)4-2
+#         Enthalpy of formation:        -0 kcal/mol
 
 H2O + 2 Co+2 = Co2OH+3 + H+
         -llnl_gamma 5
         log_k -11.2
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Co2OH+3
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Co2OH+3
+#         Enthalpy of formation:        -0 kcal/mol
 
 4 H2O + 4 Co+2 = Co4(OH)4+4 + 4 H+
         -llnl_gamma 5.5
         log_k -30.3803
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Co4(OH)4+4
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Co4(OH)4+4
+#         Enthalpy of formation:        -0 kcal/mol
 
 2 Br- + Co+2 = CoBr2
         -llnl_gamma 3
         log_k -0.0358
-	-delta_H -0.56568 kJ/mol # Calculated enthalpy of reaction CoBr2
-#	Enthalpy of formation:	-301.73 kJ/mol
+          -delta_H -0.56568 kJ/mol # Calculated enthalpy of reaction CoBr2
+#         Enthalpy of formation:        -301.73 kJ/mol
         -analytic 5.8731e+0 8.0908e-4 -1.8986e+2 -2.2295e+0 -3.2261e+0
 #       -Range:  0-200
 
 Co+2 + HAcetate = CoAcetate+ + H+
         -llnl_gamma 4
         log_k -3.2985
-	-delta_H -8.70272 kJ/mol # Calculated enthalpy of reaction CoAcetate+
-#	Enthalpy of formation:	-132.08 kcal/mol
+          -delta_H -8.70272 kJ/mol # Calculated enthalpy of reaction CoAcetate+
+#         Enthalpy of formation:        -132.08 kcal/mol
         -analytic -5.4858e+0 1.9147e-3 -1.1292e+3 9.0555e-1 2.8223e+5
 #       -Range:  0-300
 
 Co+2 + Cl- = CoCl+
         -llnl_gamma 4
         log_k 0.1547
-	-delta_H 1.71962 kJ/mol # Calculated enthalpy of reaction CoCl+
-#	Enthalpy of formation:	-53.422 kcal/mol
+          -delta_H 1.71962 kJ/mol # Calculated enthalpy of reaction CoCl+
+#         Enthalpy of formation:        -53.422 kcal/mol
         -analytic 1.5234e+2 5.6958e-2 -3.3258e+3 -6.3849e+1 -5.1942e+1
 #       -Range:  0-300
 
 HS- + Co+2 = CoHS+
         -llnl_gamma 4
         log_k 5.9813
-	-delta_H 0 # Not possible to calculate enthalpy of reaction CoHS+
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction CoHS+
+#         Enthalpy of formation:        -0 kcal/mol
 
 2 I- + Co+2 = CoI2
         -llnl_gamma 3
         log_k -0.0944
-	-delta_H 3.1774 kJ/mol # Calculated enthalpy of reaction CoI2
-#	Enthalpy of formation:	-168.785 kJ/mol
+          -delta_H 3.1774 kJ/mol # Calculated enthalpy of reaction CoI2
+#         Enthalpy of formation:        -168.785 kJ/mol
         -analytic 3.6029e+1 1.0128e-2 -1.1219e+3 -1.4301e+1 -1.9064e+1
 #       -Range:  0-200
 
 NO3- + Co+2 = CoNO3+
         -llnl_gamma 4
         log_k 0.2
-	-delta_H 0 # Not possible to calculate enthalpy of reaction CoNO3+
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction CoNO3+
+#         Enthalpy of formation:        -0 kcal/mol
 
 Co+2 + S2O3-2 = CoS2O3
         -llnl_gamma 3
         log_k 0.8063
-	-delta_H 0 # Not possible to calculate enthalpy of reaction CoS2O3
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction CoS2O3
+#         Enthalpy of formation:        -0 kcal/mol
 
 SO4-2 + Co+2 = CoSO4
         -llnl_gamma 3
         log_k 0.0436
-	-delta_H 0.3842 kJ/mol # Calculated enthalpy of reaction CoSO4
-#	Enthalpy of formation:	-967.375 kJ/mol
+          -delta_H 0.3842 kJ/mol # Calculated enthalpy of reaction CoSO4
+#         Enthalpy of formation:        -967.375 kJ/mol
         -analytic 2.4606e+0 1.0086e-3 -6.145e+1 -1.0148e+0 -1.0444e+0
 #       -Range:  0-200
 
 SeO4-2 + Co+2 = CoSeO4
         -llnl_gamma 3
         log_k 2.7
-	-delta_H 0 # Not possible to calculate enthalpy of reaction CoSeO4
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction CoSeO4
+#         Enthalpy of formation:        -0 kcal/mol
 
 2 H2O + Cr+3 = Cr(OH)2+ + 2 H+
         -llnl_gamma 4
         log_k -9.7
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Cr(OH)2+
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Cr(OH)2+
+#         Enthalpy of formation:        -0 kcal/mol
 
 3 H2O + Cr+3 = Cr(OH)3 + 3 H+
         -llnl_gamma 3
         log_k -18
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Cr(OH)3
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Cr(OH)3
+#         Enthalpy of formation:        -0 kcal/mol
 
 4 H2O + Cr+3 = Cr(OH)4- + 4 H+
         -llnl_gamma 4
         log_k -27.4
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Cr(OH)4-
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Cr(OH)4-
+#         Enthalpy of formation:        -0 kcal/mol
 
 2 H2O + 2 Cr+3 = Cr2(OH)2+4 + 2 H+
         -llnl_gamma 5.5
         log_k -5.06
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Cr2(OH)2+4
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Cr2(OH)2+4
+#         Enthalpy of formation:        -0 kcal/mol
 
 2 H+ + 2 CrO4-2 = Cr2O7-2 + H2O
         -llnl_gamma 4
         log_k 14.5192
-	-delta_H -13.8783 kJ/mol # Calculated enthalpy of reaction Cr2O7-2
-#	Enthalpy of formation:	-356.2 kcal/mol
+          -delta_H -13.8783 kJ/mol # Calculated enthalpy of reaction Cr2O7-2
+#         Enthalpy of formation:        -356.2 kcal/mol
         -analytic 1.3749e+2 6.5773e-2 -7.9472e+2 -5.6525e+1 -1.2441e+1
 #       -Range:  0-300
 
 4 H2O + 3 Cr+3 = Cr3(OH)4+5 + 4 H+
         -llnl_gamma 6
         log_k -8.15
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Cr3(OH)4+5
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Cr3(OH)4+5
+#         Enthalpy of formation:        -0 kcal/mol
 
 Cr+3 + Br- = CrBr+2
         -llnl_gamma 4.5
         log_k -2.7813
-	-delta_H 33.564 kJ/mol # Calculated enthalpy of reaction CrBr+2
-#	Enthalpy of formation:	-78.018 kcal/mol
+          -delta_H 33.564 kJ/mol # Calculated enthalpy of reaction CrBr+2
+#         Enthalpy of formation:        -78.018 kcal/mol
         -analytic 9.4384e+1 3.4704e-2 -3.675e+3 -3.8461e+1 -5.7373e+1
 #       -Range:  0-300
 
 Cr+3 + Cl- = CrCl+2
         -llnl_gamma 4.5
         log_k -0.149
-	-delta_H 0 # Not possible to calculate enthalpy of reaction CrCl+2
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction CrCl+2
+#         Enthalpy of formation:        -0 kcal/mol
 
 2 Cl- + Cr+3 = CrCl2+
         -llnl_gamma 4
         log_k 0.1596
-	-delta_H 41.2919 kJ/mol # Calculated enthalpy of reaction CrCl2+
-#	Enthalpy of formation:	-126.997 kcal/mol
+          -delta_H 41.2919 kJ/mol # Calculated enthalpy of reaction CrCl2+
+#         Enthalpy of formation:        -126.997 kcal/mol
         -analytic 2.0114e+2 7.3878e-2 -6.2218e+3 -8.1677e+1 -9.7144e+1
 #       -Range:  0-300
 
 Cl- + 2 H+ + CrO4-2 = CrO3Cl- + H2O
         -llnl_gamma 4
         log_k 7.527
-	-delta_H 0 # Not possible to calculate enthalpy of reaction CrO3Cl-
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction CrO3Cl-
+#         Enthalpy of formation:        -0 kcal/mol
         -analytic 2.7423e+2 1.0013e-1 -6.0072e+3 -1.1168e+2 -9.3817e+1
 #       -Range:  0-300
 
 H2O + Cr+3 = CrOH+2 + H+
         -llnl_gamma 4.5
         log_k -4
-	-delta_H 0 # Not possible to calculate enthalpy of reaction CrOH+2
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction CrOH+2
+#         Enthalpy of formation:        -0 kcal/mol
 
 2 HAcetate + Cs+ = Cs(Acetate)2- + 2 H+
         -llnl_gamma 4
         log_k -9.771
-	-delta_H 1.2552 kJ/mol # Calculated enthalpy of reaction Cs(Acetate)2-
-#	Enthalpy of formation:	-293.57 kcal/mol
+          -delta_H 1.2552 kJ/mol # Calculated enthalpy of reaction Cs(Acetate)2-
+#         Enthalpy of formation:        -293.57 kcal/mol
         -analytic -1.6956e+2 -4.0378e-2 4.5773e+3 6.3241e+1 7.1475e+1
 #       -Range:  0-300
 
 Cs+ + Br- = CsBr
         -llnl_gamma 3
         log_k -0.2712
-	-delta_H 10.9621 kJ/mol # Calculated enthalpy of reaction CsBr
-#	Enthalpy of formation:	-88.09 kcal/mol
+          -delta_H 10.9621 kJ/mol # Calculated enthalpy of reaction CsBr
+#         Enthalpy of formation:        -88.09 kcal/mol
         -analytic 1.2064e+2 3.2e-2 -3.877e+3 -4.7458e+1 -6.0533e+1
 #       -Range:  0-300
 
 Cs+ + HAcetate = CsAcetate + H+
         -llnl_gamma 3
         log_k -4.7352
-	-delta_H 6.0668 kJ/mol # Calculated enthalpy of reaction CsAcetate
-#	Enthalpy of formation:	-176.32 kcal/mol
+          -delta_H 6.0668 kJ/mol # Calculated enthalpy of reaction CsAcetate
+#         Enthalpy of formation:        -176.32 kcal/mol
         -analytic 2.428e+1 -2.8642e-3 -3.1339e+3 -8.1616e+0 2.2684e+5
 #       -Range:  0-300
 
 Cs+ + Cl- = CsCl
         -llnl_gamma 3
         log_k -0.1385
-	-delta_H 2.73215 kJ/mol # Calculated enthalpy of reaction CsCl
-#	Enthalpy of formation:	-100.95 kcal/mol
+          -delta_H 2.73215 kJ/mol # Calculated enthalpy of reaction CsCl
+#         Enthalpy of formation:        -100.95 kcal/mol
         -analytic 1.2472e+2 3.373e-2 -3.913e+3 -4.9212e+1 -6.1096e+1
 #       -Range:  0-300
 
 I- + Cs+ = CsI
         -llnl_gamma 3
         log_k 0.2639
-	-delta_H -6.56888 kJ/mol # Calculated enthalpy of reaction CsI
-#	Enthalpy of formation:	-76.84 kcal/mol
+          -delta_H -6.56888 kJ/mol # Calculated enthalpy of reaction CsI
+#         Enthalpy of formation:        -76.84 kcal/mol
         -analytic 1.1555e+2 3.1419e-2 -3.3496e+3 -4.5828e+1 -5.2302e+1
 #       -Range:  0-300
 
 2 HAcetate + Cu+2 = Cu(Acetate)2 + 2 H+
         -llnl_gamma 3
         log_k -5.8824
-	-delta_H -25.899 kJ/mol # Calculated enthalpy of reaction Cu(Acetate)2
-#	Enthalpy of formation:	-222.69 kcal/mol
+          -delta_H -25.899 kJ/mol # Calculated enthalpy of reaction Cu(Acetate)2
+#         Enthalpy of formation:        -222.69 kcal/mol
         -analytic -2.6689e+1 1.8048e-3 -1.8244e+3 7.7008e+0 6.5408e+5
 #       -Range:  0-300
 
 2 HAcetate + Cu+ = Cu(Acetate)2- + 2 H+
         -llnl_gamma 4
         log_k -9.2139
-	-delta_H -19.5476 kJ/mol # Calculated enthalpy of reaction Cu(Acetate)2-
-#	Enthalpy of formation:	-219.74 kcal/mol
+          -delta_H -19.5476 kJ/mol # Calculated enthalpy of reaction Cu(Acetate)2-
+#         Enthalpy of formation:        -219.74 kcal/mol
         -analytic -3.2712e+2 -5.9087e-2 1.1386e+4 1.2017e+2 1.7777e+2
 #       -Range:  0-300
 
 3 HAcetate + Cu+2 = Cu(Acetate)3- + 3 H+
         -llnl_gamma 4
         log_k -9.3788
-	-delta_H -53.2205 kJ/mol # Calculated enthalpy of reaction Cu(Acetate)3-
-#	Enthalpy of formation:	-345.32 kcal/mol
+          -delta_H -53.2205 kJ/mol # Calculated enthalpy of reaction Cu(Acetate)3-
+#         Enthalpy of formation:        -345.32 kcal/mol
         -analytic 3.9475e+1 -6.2867e-3 -1.3233e+4 -1.0643e+1 2.1121e+6
 #       -Range:  0-300
 
 2 HCO3- + Cu+2 = Cu(CO3)2-2 + 2 H+
         -llnl_gamma 4
         log_k -10.4757
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Cu(CO3)2-2
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Cu(CO3)2-2
+#         Enthalpy of formation:        -0 kcal/mol
 
 2 NH3 + Cu+2 = Cu(NH3)2+2
         -llnl_gamma 4.5
         log_k 7.4512
-	-delta_H -45.1269 kJ/mol # Calculated enthalpy of reaction Cu(NH3)2+2
-#	Enthalpy of formation:	-142.112 kJ/mol
+          -delta_H -45.1269 kJ/mol # Calculated enthalpy of reaction Cu(NH3)2+2
+#         Enthalpy of formation:        -142.112 kJ/mol
         -analytic 1.1526e+2 4.8192e-3 -2.5139e+3 -4.0733e+1 -3.9261e+1
 #       -Range:  0-300
 
 3 NH3 + Cu+2 = Cu(NH3)3+2
         -llnl_gamma 4.5
         log_k 10.2719
-	-delta_H -67.2779 kJ/mol # Calculated enthalpy of reaction Cu(NH3)3+2
-#	Enthalpy of formation:	-245.6 kJ/mol
+          -delta_H -67.2779 kJ/mol # Calculated enthalpy of reaction Cu(NH3)3+2
+#         Enthalpy of formation:        -245.6 kJ/mol
         -analytic 1.3945e+2 -3.8236e-4 -2.8137e+3 -4.8336e+1 -4.3946e+1
 #       -Range:  0-300
 
 2 NO2- + Cu+2 = Cu(NO2)2
         -llnl_gamma 3
         log_k 3.03
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Cu(NO2)2
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Cu(NO2)2
+#         Enthalpy of formation:        -0 kcal/mol
 
 Cu+ + HAcetate = CuAcetate + H+
         -llnl_gamma 3
         log_k -4.4274
-	-delta_H -4.19237 kJ/mol # Calculated enthalpy of reaction CuAcetate
-#	Enthalpy of formation:	-99.97 kcal/mol
+          -delta_H -4.19237 kJ/mol # Calculated enthalpy of reaction CuAcetate
+#         Enthalpy of formation:        -99.97 kcal/mol
         -analytic 6.3784e+0 -4.5464e-4 -1.9995e+3 -2.8359e+0 2.7224e+5
 #       -Range:  0-300
 
 Cu+2 + HAcetate = CuAcetate+ + H+
         -llnl_gamma 4
         log_k -2.5252
-	-delta_H -11.3805 kJ/mol # Calculated enthalpy of reaction CuAcetate+
-#	Enthalpy of formation:	-103.12 kcal/mol
+          -delta_H -11.3805 kJ/mol # Calculated enthalpy of reaction CuAcetate+
+#         Enthalpy of formation:        -103.12 kcal/mol
         -analytic -1.493e+1 5.1278e-4 -3.4874e+2 4.3605e+0 2.3504e+5
 #       -Range:  0-300
 
 2 H2O + HCO3- + Cu+2 = CuCO3(OH)2-2 + 3 H+
         -llnl_gamma 4
         log_k -23.444
-	-delta_H 0 # Not possible to calculate enthalpy of reaction CuCO3(OH)2-2
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction CuCO3(OH)2-2
+#         Enthalpy of formation:        -0 kcal/mol
 
 HCO3- + Cu+2 = CuCO3 + H+
         -llnl_gamma 3
         log_k -3.3735
-	-delta_H 0 # Not possible to calculate enthalpy of reaction CuCO3
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction CuCO3
+#         Enthalpy of formation:        -0 kcal/mol
 
 Cu+2 + Cl- = CuCl+
         -llnl_gamma 4
         log_k 0.437
-	-delta_H 0 # Not possible to calculate enthalpy of reaction CuCl+
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction CuCl+
+#         Enthalpy of formation:        -0 kcal/mol
 
 2 Cl- + Cu+2 = CuCl2
         -llnl_gamma 3
         log_k 0.1585
-	-delta_H 0 # Not possible to calculate enthalpy of reaction CuCl2
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction CuCl2
+#         Enthalpy of formation:        -0 kcal/mol
 
 2 Cl- + Cu+ = CuCl2-
         -llnl_gamma 4
         log_k 4.8212
-	-delta_H 0 # Not possible to calculate enthalpy of reaction CuCl2-
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction CuCl2-
+#         Enthalpy of formation:        -0 kcal/mol
 
 3 Cl- + Cu+ = CuCl3-2
         -llnl_gamma 4
         log_k 5.6289
-	-delta_H 0 # Not possible to calculate enthalpy of reaction CuCl3-2
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction CuCl3-2
+#         Enthalpy of formation:        -0 kcal/mol
 
 4 Cl- + Cu+2 = CuCl4-2
         -llnl_gamma 4
         log_k -4.5681
-	-delta_H 0 # Not possible to calculate enthalpy of reaction CuCl4-2
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction CuCl4-2
+#         Enthalpy of formation:        -0 kcal/mol
 
 F- + Cu+2 = CuF+
         -llnl_gamma 4
         log_k 1.2
-	-delta_H 0 # Not possible to calculate enthalpy of reaction CuF+
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction CuF+
+#         Enthalpy of formation:        -0 kcal/mol
 
 HPO4-2 + H+ + Cu+2 = CuH2PO4+
         -llnl_gamma 4
         log_k 8.9654
-	-delta_H 0 # Not possible to calculate enthalpy of reaction CuH2PO4+
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction CuH2PO4+
+#         Enthalpy of formation:        -0 kcal/mol
 
 HPO4-2 + Cu+2 = CuHPO4
         -llnl_gamma 3
         log_k 4.06
-	-delta_H 0 # Not possible to calculate enthalpy of reaction CuHPO4
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction CuHPO4
+#         Enthalpy of formation:        -0 kcal/mol
 
 NH3 + Cu+2 = CuNH3+2
         -llnl_gamma 4.5
         log_k 4.04
-	-delta_H 0 # Not possible to calculate enthalpy of reaction CuNH3+2
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction CuNH3+2
+#         Enthalpy of formation:        -0 kcal/mol
 
 NO2- + Cu+2 = CuNO2+
         -llnl_gamma 4
         log_k 2.02
-	-delta_H 0 # Not possible to calculate enthalpy of reaction CuNO2+
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction CuNO2+
+#         Enthalpy of formation:        -0 kcal/mol
 
 2 H2O + Cu+2 = CuO2-2 + 4 H+
         -llnl_gamma 4
         log_k -39.4497
-	-delta_H 0 # Not possible to calculate enthalpy of reaction CuO2-2
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction CuO2-2
+#         Enthalpy of formation:        -0 kcal/mol
 
 H2O + Cu+2 = CuOH+ + H+
         -llnl_gamma 4
         log_k -7.2875
-	-delta_H 0 # Not possible to calculate enthalpy of reaction CuOH+
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction CuOH+
+#         Enthalpy of formation:        -0 kcal/mol
 
 HPO4-2 + Cu+2 = CuPO4- + H+
         -llnl_gamma 4
         log_k -2.4718
-	-delta_H 0 # Not possible to calculate enthalpy of reaction CuPO4-
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction CuPO4-
+#         Enthalpy of formation:        -0 kcal/mol
 
 SO4-2 + Cu+2 = CuSO4
         -llnl_gamma 0
         log_k 2.36
-	-delta_H 0 # Not possible to calculate enthalpy of reaction CuSO4
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction CuSO4
+#         Enthalpy of formation:        -0 kcal/mol
 
 2 HAcetate + Dy+3 = Dy(Acetate)2+ + 2 H+
         -llnl_gamma 4
         log_k -4.9625
-	-delta_H -29.3298 kJ/mol # Calculated enthalpy of reaction Dy(Acetate)2+
-#	Enthalpy of formation:	-405.71 kcal/mol
+          -delta_H -29.3298 kJ/mol # Calculated enthalpy of reaction Dy(Acetate)2+
+#         Enthalpy of formation:        -405.71 kcal/mol
         -analytic -2.7249e+1 2.7507e-3 -1.75e+3 7.9356e+0 6.8668e+5
 #       -Range:  0-300
 
 3 HAcetate + Dy+3 = Dy(Acetate)3 + 3 H+
         -llnl_gamma 3
         log_k -8.3489
-	-delta_H -49.4549 kJ/mol # Calculated enthalpy of reaction Dy(Acetate)3
-#	Enthalpy of formation:	-526.62 kcal/mol
+          -delta_H -49.4549 kJ/mol # Calculated enthalpy of reaction Dy(Acetate)3
+#         Enthalpy of formation:        -526.62 kcal/mol
         -analytic -2.4199e+1 6.2065e-3 -2.8937e+3 5.0176e+0 1.0069e+6
 #       -Range:  0-300
 
 2 HCO3- + Dy+3 = Dy(CO3)2- + 2 H+
         -llnl_gamma 4
         log_k -7.4576
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Dy(CO3)2-
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Dy(CO3)2-
+#         Enthalpy of formation:        -0 kcal/mol
 
 2 HPO4-2 + Dy+3 = Dy(HPO4)2-
         -llnl_gamma 4
         log_k 9.8
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Dy(HPO4)2-
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Dy(HPO4)2-
+#         Enthalpy of formation:        -0 kcal/mol
 
 # Redundant with DyO2-
 #4.0000 H2O + 1.0000 Dy+++  =  Dy(OH)4- +4.0000 H+
 #        -llnl_gamma           4.0
 #        log_k           -33.4803
-#	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Dy(OH)4-
-#	Enthalpy of formation:	-0 kcal/mol
+#         -delta_H  0                   # Not possible to calculate enthalpy of reaction  Dy(OH)4-
+#         Enthalpy of formation:        -0 kcal/mol
 
 2 HPO4-2 + Dy+3 = Dy(PO4)2-3 + 2 H+
         -llnl_gamma 4
         log_k -3.4437
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Dy(PO4)2-3
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Dy(PO4)2-3
+#         Enthalpy of formation:        -0 kcal/mol
 
 2 SO4-2 + Dy+3 = Dy(SO4)2-
         -llnl_gamma 4
         log_k 5
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Dy(SO4)2-
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Dy(SO4)2-
+#         Enthalpy of formation:        -0 kcal/mol
 
 Dy+3 + HAcetate = DyAcetate+2 + H+
         -llnl_gamma 4.5
         log_k -2.1037
-	-delta_H -14.8532 kJ/mol # Calculated enthalpy of reaction DyAcetate+2
-#	Enthalpy of formation:	-286.15 kcal/mol
+          -delta_H -14.8532 kJ/mol # Calculated enthalpy of reaction DyAcetate+2
+#         Enthalpy of formation:        -286.15 kcal/mol
         -analytic -1.3635e+1 1.7329e-3 -9.4636e+2 4.09e+0 3.6282e+5
 #       -Range:  0-300
 
 HCO3- + Dy+3 = DyCO3+ + H+
         -llnl_gamma 4
         log_k -2.3324
-	-delta_H 89.1108 kJ/mol # Calculated enthalpy of reaction DyCO3+
-#	Enthalpy of formation:	-310.1 kcal/mol
+          -delta_H 89.1108 kJ/mol # Calculated enthalpy of reaction DyCO3+
+#         Enthalpy of formation:        -310.1 kcal/mol
         -analytic 2.3742e+2 5.4342e-2 -6.9953e+3 -9.3949e+1 -1.0922e+2
 #       -Range:  0-300
 
 Dy+3 + Cl- = DyCl+2
         -llnl_gamma 4.5
         log_k 0.2353
-	-delta_H 13.5269 kJ/mol # Calculated enthalpy of reaction DyCl+2
-#	Enthalpy of formation:	-203.2 kcal/mol
+          -delta_H 13.5269 kJ/mol # Calculated enthalpy of reaction DyCl+2
+#         Enthalpy of formation:        -203.2 kcal/mol
         -analytic 6.9134e+1 3.7129e-2 -1.3839e+3 -3.0432e+1 -2.1615e+1
 #       -Range:  0-300
 
 2 Cl- + Dy+3 = DyCl2+
         -llnl_gamma 4
         log_k -0.0425
-	-delta_H 17.4305 kJ/mol # Calculated enthalpy of reaction DyCl2+
-#	Enthalpy of formation:	-242.2 kcal/mol
+          -delta_H 17.4305 kJ/mol # Calculated enthalpy of reaction DyCl2+
+#         Enthalpy of formation:        -242.2 kcal/mol
         -analytic 1.8868e+2 7.7901e-2 -4.3528e+3 -7.9735e+1 -6.7978e+1
 #       -Range:  0-300
 
 3 Cl- + Dy+3 = DyCl3
         -llnl_gamma 3
         log_k -0.4669
-	-delta_H 8.78222 kJ/mol # Calculated enthalpy of reaction DyCl3
-#	Enthalpy of formation:	-284.2 kcal/mol
+          -delta_H 8.78222 kJ/mol # Calculated enthalpy of reaction DyCl3
+#         Enthalpy of formation:        -284.2 kcal/mol
         -analytic 3.6761e+2 1.2471e-1 -9.0651e+3 -1.5147e+2 -1.4156e+2
 #       -Range:  0-300
 
 4 Cl- + Dy+3 = DyCl4-
         -llnl_gamma 4
         log_k -0.8913
-	-delta_H -14.0917 kJ/mol # Calculated enthalpy of reaction DyCl4-
-#	Enthalpy of formation:	-329.6 kcal/mol
+          -delta_H -14.0917 kJ/mol # Calculated enthalpy of reaction DyCl4-
+#         Enthalpy of formation:        -329.6 kcal/mol
         -analytic 3.9134e+2 1.2288e-1 -9.2351e+3 -1.6078e+2 -1.4422e+2
 #       -Range:  0-300
 
 F- + Dy+3 = DyF+2
         -llnl_gamma 4.5
         log_k 4.6619
-	-delta_H 23.2212 kJ/mol # Calculated enthalpy of reaction DyF+2
-#	Enthalpy of formation:	-241.1 kcal/mol
+          -delta_H 23.2212 kJ/mol # Calculated enthalpy of reaction DyF+2
+#         Enthalpy of formation:        -241.1 kcal/mol
         -analytic 9.112e+1 4.1193e-2 -2.3302e+3 -3.6734e+1 -3.6388e+1
 #       -Range:  0-300
 
 2 F- + Dy+3 = DyF2+
         -llnl_gamma 4
         log_k 8.151
-	-delta_H 12.552 kJ/mol # Calculated enthalpy of reaction DyF2+
-#	Enthalpy of formation:	-323.8 kcal/mol
+          -delta_H 12.552 kJ/mol # Calculated enthalpy of reaction DyF2+
+#         Enthalpy of formation:        -323.8 kcal/mol
         -analytic 2.1325e+2 8.2483e-2 -4.5864e+3 -8.6587e+1 -7.1629e+1
 #       -Range:  0-300
 
 3 F- + Dy+3 = DyF3
         -llnl_gamma 3
         log_k 10.7605
-	-delta_H -11.9244 kJ/mol # Calculated enthalpy of reaction DyF3
-#	Enthalpy of formation:	-409.8 kcal/mol
+          -delta_H -11.9244 kJ/mol # Calculated enthalpy of reaction DyF3
+#         Enthalpy of formation:        -409.8 kcal/mol
         -analytic 3.9766e+2 1.3143e-1 -8.5607e+3 -1.6056e+2 -1.337e+2
 #       -Range:  0-300
 
 4 F- + Dy+3 = DyF4-
         -llnl_gamma 4
         log_k 12.8569
-	-delta_H -57.3208 kJ/mol # Calculated enthalpy of reaction DyF4-
-#	Enthalpy of formation:	-500.8 kcal/mol
+          -delta_H -57.3208 kJ/mol # Calculated enthalpy of reaction DyF4-
+#         Enthalpy of formation:        -500.8 kcal/mol
         -analytic 4.1672e+2 1.2922e-1 -7.4445e+3 -1.6867e+2 -1.1629e+2
 #       -Range:  0-300
 
 HPO4-2 + H+ + Dy+3 = DyH2PO4+2
         -llnl_gamma 4.5
         log_k 9.3751
-	-delta_H -18.3468 kJ/mol # Calculated enthalpy of reaction DyH2PO4+2
-#	Enthalpy of formation:	-479.7 kcal/mol
+          -delta_H -18.3468 kJ/mol # Calculated enthalpy of reaction DyH2PO4+2
+#         Enthalpy of formation:        -479.7 kcal/mol
         -analytic 9.8183e+1 6.2578e-2 7.1784e+2 -4.4383e+1 1.1172e+1
 #       -Range:  0-300
 
 HCO3- + Dy+3 = DyHCO3+2
         -llnl_gamma 4.5
         log_k 1.6991
-	-delta_H 7.10443 kJ/mol # Calculated enthalpy of reaction DyHCO3+2
-#	Enthalpy of formation:	-329.7 kcal/mol
+          -delta_H 7.10443 kJ/mol # Calculated enthalpy of reaction DyHCO3+2
+#         Enthalpy of formation:        -329.7 kcal/mol
         -analytic 2.8465e+1 3.0703e-2 3.9229e+2 -1.5036e+1 6.1127e+0
 #       -Range:  0-300
 
 HPO4-2 + Dy+3 = DyHPO4+
         -llnl_gamma 4
         log_k 5.8
-	-delta_H 0 # Not possible to calculate enthalpy of reaction DyHPO4+
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction DyHPO4+
+#         Enthalpy of formation:        -0 kcal/mol
 
 NO3- + Dy+3 = DyNO3+2
         -llnl_gamma 4.5
         log_k 0.1415
-	-delta_H -30.4219 kJ/mol # Calculated enthalpy of reaction DyNO3+2
-#	Enthalpy of formation:	-223.2 kcal/mol
+          -delta_H -30.4219 kJ/mol # Calculated enthalpy of reaction DyNO3+2
+#         Enthalpy of formation:        -223.2 kcal/mol
         -analytic 6.4353e+0 2.4556e-2 2.5866e+3 -8.9975e+0 4.0359e+1
 #       -Range:  0-300
 
 H2O + Dy+3 = DyO+ + 2 H+
         -llnl_gamma 4
         log_k -16.1171
-	-delta_H 108.018 kJ/mol # Calculated enthalpy of reaction DyO+
-#	Enthalpy of formation:	-209 kcal/mol
+          -delta_H 108.018 kJ/mol # Calculated enthalpy of reaction DyO+
+#         Enthalpy of formation:        -209 kcal/mol
         -analytic 1.9069e+2 3.0358e-2 -1.3796e+4 -6.8532e+1 -2.1532e+2
 #       -Range:  0-300
 
 2 H2O + Dy+3 = DyO2- + 4 H+
         -llnl_gamma 4
         log_k -33.4804
-	-delta_H 273.776 kJ/mol # Calculated enthalpy of reaction DyO2-
-#	Enthalpy of formation:	-237.7 kcal/mol
+          -delta_H 273.776 kJ/mol # Calculated enthalpy of reaction DyO2-
+#         Enthalpy of formation:        -237.7 kcal/mol
         -analytic 7.7395e+1 4.4204e-4 -1.357e+4 -2.4546e+1 -4.232e+5
 #       -Range:  0-300
 
 2 H2O + Dy+3 = DyO2H + 3 H+
         -llnl_gamma 3
         log_k -24.8309
-	-delta_H 217.71 kJ/mol # Calculated enthalpy of reaction DyO2H
-#	Enthalpy of formation:	-251.1 kcal/mol
+          -delta_H 217.71 kJ/mol # Calculated enthalpy of reaction DyO2H
+#         Enthalpy of formation:        -251.1 kcal/mol
         -analytic 3.3576e+2 4.6004e-2 -2.2868e+4 -1.2027e+2 -3.5693e+2
 #       -Range:  0-300
 
 H2O + Dy+3 = DyOH+2 + H+
         -llnl_gamma 4.5
         log_k -7.8342
-	-delta_H 76.6383 kJ/mol # Calculated enthalpy of reaction DyOH+2
-#	Enthalpy of formation:	-216.5 kcal/mol
+          -delta_H 76.6383 kJ/mol # Calculated enthalpy of reaction DyOH+2
+#         Enthalpy of formation:        -216.5 kcal/mol
         -analytic 7.0856e+1 1.2473e-2 -6.2419e+3 -2.4841e+1 -9.742e+1
 #       -Range:  0-300
 
 HPO4-2 + Dy+3 = DyPO4 + H+
         -llnl_gamma 3
         log_k 0.1782
-	-delta_H 0 # Not possible to calculate enthalpy of reaction DyPO4
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction DyPO4
+#         Enthalpy of formation:        -0 kcal/mol
 
 SO4-2 + Dy+3 = DySO4+
         -llnl_gamma 4
         log_k 3.643
-	-delta_H 20.5016 kJ/mol # Calculated enthalpy of reaction DySO4+
-#	Enthalpy of formation:	-379 kcal/mol
+          -delta_H 20.5016 kJ/mol # Calculated enthalpy of reaction DySO4+
+#         Enthalpy of formation:        -379 kcal/mol
         -analytic 3.0672e+2 8.6459e-2 -9.0386e+3 -1.2063e+2 -1.4113e+2
 #       -Range:  0-300
 
 2 HAcetate + Er+3 = Er(Acetate)2+ + 2 H+
         -llnl_gamma 4
         log_k -4.9844
-	-delta_H -32.8026 kJ/mol # Calculated enthalpy of reaction Er(Acetate)2+
-#	Enthalpy of formation:	-408.54 kcal/mol
+          -delta_H -32.8026 kJ/mol # Calculated enthalpy of reaction Er(Acetate)2+
+#         Enthalpy of formation:        -408.54 kcal/mol
         -analytic -3.1458e+1 1.4715e-3 -1.0556e+3 9.1586e+0 6.1669e+5
 #       -Range:  0-300
 
 3 HAcetate + Er+3 = Er(Acetate)3 + 3 H+
         -llnl_gamma 3
         log_k -8.3783
-	-delta_H -55.187 kJ/mol # Calculated enthalpy of reaction Er(Acetate)3
-#	Enthalpy of formation:	-529.99 kcal/mol
+          -delta_H -55.187 kJ/mol # Calculated enthalpy of reaction Er(Acetate)3
+#         Enthalpy of formation:        -529.99 kcal/mol
         -analytic -2.1575e+1 5.974e-3 -2.0489e+3 3.3624e+0 8.8933e+5
 #       -Range:  0-300
 
 2 HCO3- + Er+3 = Er(CO3)2- + 2 H+
         -llnl_gamma 4
         log_k -7.2576
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Er(CO3)2-
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Er(CO3)2-
+#         Enthalpy of formation:        -0 kcal/mol
 
 2 HPO4-2 + Er+3 = Er(HPO4)2-
         -llnl_gamma 4
         log_k 10
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Er(HPO4)2-
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Er(HPO4)2-
+#         Enthalpy of formation:        -0 kcal/mol
 
 # Redundant with ErO2-
 #4.0000 H2O + 1.0000 Er+++  =  Er(OH)4- +4.0000 H+
 #        -llnl_gamma           4.0
 #        log_k           -32.5803
-#	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Er(OH)4-
-#	Enthalpy of formation:	-0 kcal/mol
+#         -delta_H  0                   # Not possible to calculate enthalpy of reaction  Er(OH)4-
+#         Enthalpy of formation:        -0 kcal/mol
 
 2 HPO4-2 + Er+3 = Er(PO4)2-3 + 2 H+
         -llnl_gamma 4
         log_k -3.2437
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Er(PO4)2-3
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Er(PO4)2-3
+#         Enthalpy of formation:        -0 kcal/mol
 
 2 SO4-2 + Er+3 = Er(SO4)2-
         -llnl_gamma 4
         log_k 5
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Er(SO4)2-
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Er(SO4)2-
+#         Enthalpy of formation:        -0 kcal/mol
 
 Er+3 + HAcetate = ErAcetate+2 + H+
         -llnl_gamma 4.5
         log_k -2.1184
-	-delta_H -16.4013 kJ/mol # Calculated enthalpy of reaction ErAcetate+2
-#	Enthalpy of formation:	-288.52 kcal/mol
+          -delta_H -16.4013 kJ/mol # Calculated enthalpy of reaction ErAcetate+2
+#         Enthalpy of formation:        -288.52 kcal/mol
         -analytic -1.2519e+1 1.5558e-3 -8.5344e+2 3.5918e+0 3.4888e+5
 #       -Range:  0-300
 
 HCO3- + Er+3 = ErCO3+ + H+
         -llnl_gamma 4
         log_k -2.1858
-	-delta_H 87.0188 kJ/mol # Calculated enthalpy of reaction ErCO3+
-#	Enthalpy of formation:	-312.6 kcal/mol
+          -delta_H 87.0188 kJ/mol # Calculated enthalpy of reaction ErCO3+
+#         Enthalpy of formation:        -312.6 kcal/mol
         -analytic 2.3838e+2 5.4549e-2 -6.9433e+3 -9.4373e+1 -1.0841e+2
 #       -Range:  0-300
 
 Er+3 + Cl- = ErCl+2
         -llnl_gamma 4.5
         log_k 0.3086
-	-delta_H 12.6901 kJ/mol # Calculated enthalpy of reaction ErCl+2
-#	Enthalpy of formation:	-205.4 kcal/mol
+          -delta_H 12.6901 kJ/mol # Calculated enthalpy of reaction ErCl+2
+#         Enthalpy of formation:        -205.4 kcal/mol
         -analytic 7.4113e+1 3.7462e-2 -1.53e+3 -3.2257e+1 -2.3896e+1
 #       -Range:  0-300
 
 2 Cl- + Er+3 = ErCl2+
         -llnl_gamma 4
         log_k -0.0425
-	-delta_H 15.3385 kJ/mol # Calculated enthalpy of reaction ErCl2+
-#	Enthalpy of formation:	-244.7 kcal/mol
+          -delta_H 15.3385 kJ/mol # Calculated enthalpy of reaction ErCl2+
+#         Enthalpy of formation:        -244.7 kcal/mol
         -analytic 2.0259e+2 7.8907e-2 -4.8271e+3 -8.4835e+1 -7.5382e+1
 #       -Range:  0-300
 
 3 Cl- + Er+3 = ErCl3
         -llnl_gamma 3
         log_k -0.4669
-	-delta_H 5.01662 kJ/mol # Calculated enthalpy of reaction ErCl3
-#	Enthalpy of formation:	-287.1 kcal/mol
+          -delta_H 5.01662 kJ/mol # Calculated enthalpy of reaction ErCl3
+#         Enthalpy of formation:        -287.1 kcal/mol
         -analytic 3.9721e+2 1.2757e-1 -1.0045e+4 -1.6244e+2 -1.5686e+2
 #       -Range:  0-300
 
 4 Cl- + Er+3 = ErCl4-
         -llnl_gamma 4
         log_k -0.8913
-	-delta_H -20.7861 kJ/mol # Calculated enthalpy of reaction ErCl4-
-#	Enthalpy of formation:	-333.2 kcal/mol
+          -delta_H -20.7861 kJ/mol # Calculated enthalpy of reaction ErCl4-
+#         Enthalpy of formation:        -333.2 kcal/mol
         -analytic 4.3471e+2 1.2627e-1 -1.0669e+4 -1.7677e+2 -1.666e+2
 #       -Range:  0-300
 
 F- + Er+3 = ErF+2
         -llnl_gamma 4.5
         log_k 4.7352
-	-delta_H 24.058 kJ/mol # Calculated enthalpy of reaction ErF+2
-#	Enthalpy of formation:	-242.9 kcal/mol
+          -delta_H 24.058 kJ/mol # Calculated enthalpy of reaction ErF+2
+#         Enthalpy of formation:        -242.9 kcal/mol
         -analytic 9.7079e+1 4.1707e-2 -2.6028e+3 -3.8805e+1 -4.0643e+1
 #       -Range:  0-300
 
 2 F- + Er+3 = ErF2+
         -llnl_gamma 4
         log_k 8.2976
-	-delta_H 12.9704 kJ/mol # Calculated enthalpy of reaction ErF2+
-#	Enthalpy of formation:	-325.7 kcal/mol
+          -delta_H 12.9704 kJ/mol # Calculated enthalpy of reaction ErF2+
+#         Enthalpy of formation:        -325.7 kcal/mol
         -analytic 2.2892e+2 8.3842e-2 -5.2174e+3 -9.2172e+1 -8.1481e+1
 #       -Range:  0-300
 
 3 F- + Er+3 = ErF3
         -llnl_gamma 3
         log_k 10.9071
-	-delta_H -12.3428 kJ/mol # Calculated enthalpy of reaction ErF3
-#	Enthalpy of formation:	-411.9 kcal/mol
+          -delta_H -12.3428 kJ/mol # Calculated enthalpy of reaction ErF3
+#         Enthalpy of formation:        -411.9 kcal/mol
         -analytic 4.2782e+2 1.3425e-1 -9.7064e+3 -1.7148e+2 -1.5158e+2
 #       -Range:  0-300
 
 4 F- + Er+3 = ErF4-
         -llnl_gamma 4
         log_k 13.0768
-	-delta_H -60.2496 kJ/mol # Calculated enthalpy of reaction ErF4-
-#	Enthalpy of formation:	-503.5 kcal/mol
+          -delta_H -60.2496 kJ/mol # Calculated enthalpy of reaction ErF4-
+#         Enthalpy of formation:        -503.5 kcal/mol
         -analytic 4.6524e+2 1.3372e-1 -9.1895e+3 -1.8636e+2 -1.4353e+2
 #       -Range:  0-300
 
 HPO4-2 + H+ + Er+3 = ErH2PO4+2
         -llnl_gamma 4.5
         log_k 9.4484
-	-delta_H -20.4388 kJ/mol # Calculated enthalpy of reaction ErH2PO4+2
-#	Enthalpy of formation:	-482.2 kcal/mol
+          -delta_H -20.4388 kJ/mol # Calculated enthalpy of reaction ErH2PO4+2
+#         Enthalpy of formation:        -482.2 kcal/mol
         -analytic 1.0254e+2 6.2786e-2 6.359e+2 -4.6029e+1 9.892e+0
 #       -Range:  0-300
 
 HCO3- + Er+3 = ErHCO3+2
         -llnl_gamma 4.5
         log_k 1.7724
-	-delta_H 5.01243 kJ/mol # Calculated enthalpy of reaction ErHCO3+2
-#	Enthalpy of formation:	-332.2 kcal/mol
+          -delta_H 5.01243 kJ/mol # Calculated enthalpy of reaction ErHCO3+2
+#         Enthalpy of formation:        -332.2 kcal/mol
         -analytic 3.245e+1 3.0822e-2 3.1601e+2 -1.6528e+1 4.9212e+0
 #       -Range:  0-300
 
 HPO4-2 + Er+3 = ErHPO4+
         -llnl_gamma 4
         log_k 5.9
-	-delta_H 0 # Not possible to calculate enthalpy of reaction ErHPO4+
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction ErHPO4+
+#         Enthalpy of formation:        -0 kcal/mol
 
 NO3- + Er+3 = ErNO3+2
         -llnl_gamma 4.5
         log_k 0.1415
-	-delta_H -33.7691 kJ/mol # Calculated enthalpy of reaction ErNO3+2
-#	Enthalpy of formation:	-226 kcal/mol
+          -delta_H -33.7691 kJ/mol # Calculated enthalpy of reaction ErNO3+2
+#         Enthalpy of formation:        -226 kcal/mol
         -analytic 1.0381e+1 2.471e-2 2.5752e+3 -1.0596e+1 4.0181e+1
 #       -Range:  0-300
 
 H2O + Er+3 = ErO+ + 2 H+
         -llnl_gamma 4
         log_k -15.9705
-	-delta_H 105.508 kJ/mol # Calculated enthalpy of reaction ErO+
-#	Enthalpy of formation:	-211.6 kcal/mol
+          -delta_H 105.508 kJ/mol # Calculated enthalpy of reaction ErO+
+#         Enthalpy of formation:        -211.6 kcal/mol
         -analytic 1.7556e+2 2.8655e-2 -1.3134e+4 -6.305e+1 -2.0499e+2
 #       -Range:  0-300
 
 2 H2O + Er+3 = ErO2- + 4 H+
         -llnl_gamma 4
         log_k -32.6008
-	-delta_H 266.245 kJ/mol # Calculated enthalpy of reaction ErO2-
-#	Enthalpy of formation:	-241.5 kcal/mol
+          -delta_H 266.245 kJ/mol # Calculated enthalpy of reaction ErO2-
+#         Enthalpy of formation:        -241.5 kcal/mol
         -analytic 1.4987e+2 9.1241e-3 -1.8521e+4 -4.974e+1 -2.8905e+2
 #       -Range:  0-300
 
 2 H2O + Er+3 = ErO2H + 3 H+
         -llnl_gamma 3
         log_k -24.3178
-	-delta_H 212.689 kJ/mol # Calculated enthalpy of reaction ErO2H
-#	Enthalpy of formation:	-254.3 kcal/mol
+          -delta_H 212.689 kJ/mol # Calculated enthalpy of reaction ErO2H
+#         Enthalpy of formation:        -254.3 kcal/mol
         -analytic 3.1493e+2 4.4381e-2 -2.1821e+4 -1.1287e+2 -3.4059e+2
 #       -Range:  0-300
 
 H2O + Er+3 = ErOH+2 + H+
         -llnl_gamma 4.5
         log_k -7.7609
-	-delta_H 74.5463 kJ/mol # Calculated enthalpy of reaction ErOH+2
-#	Enthalpy of formation:	-219 kcal/mol
+          -delta_H 74.5463 kJ/mol # Calculated enthalpy of reaction ErOH+2
+#         Enthalpy of formation:        -219 kcal/mol
         -analytic 5.7142e+1 1.0986e-2 -5.6684e+3 -1.9867e+1 -8.8467e+1
 #       -Range:  0-300
 
 HPO4-2 + Er+3 = ErPO4 + H+
         -llnl_gamma 3
         log_k 0.3782
-	-delta_H 0 # Not possible to calculate enthalpy of reaction ErPO4
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction ErPO4
+#         Enthalpy of formation:        -0 kcal/mol
 
 SO4-2 + Er+3 = ErSO4+
         -llnl_gamma 4
         log_k 3.5697
-	-delta_H 20.3008 kJ/mol # Calculated enthalpy of reaction ErSO4+
-#	Enthalpy of formation:	-381.048 kcal/mol
+          -delta_H 20.3008 kJ/mol # Calculated enthalpy of reaction ErSO4+
+#         Enthalpy of formation:        -381.048 kcal/mol
         -analytic 3.0363e+2 8.5667e-2 -8.9667e+3 -1.1942e+2 -1.4001e+2
 #       -Range:  0-300
 
 2 HAcetate + Eu+3 = Eu(Acetate)2+ + 2 H+
         -llnl_gamma 4
         log_k -4.6912
-	-delta_H -28.3257 kJ/mol # Calculated enthalpy of reaction Eu(Acetate)2+
-#	Enthalpy of formation:	-383.67 kcal/mol
+          -delta_H -28.3257 kJ/mol # Calculated enthalpy of reaction Eu(Acetate)2+
+#         Enthalpy of formation:        -383.67 kcal/mol
         -analytic -2.7589e+1 1.5772e-3 -1.1008e+3 7.9899e+0 5.6652e+5
 #       -Range:  0-300
 
 3 HAcetate + Eu+3 = Eu(Acetate)3 + 3 H+
         -llnl_gamma 3
         log_k -7.9824
-	-delta_H -47.3629 kJ/mol # Calculated enthalpy of reaction Eu(Acetate)3
-#	Enthalpy of formation:	-504.32 kcal/mol
+          -delta_H -47.3629 kJ/mol # Calculated enthalpy of reaction Eu(Acetate)3
+#         Enthalpy of formation:        -504.32 kcal/mol
         -analytic -3.747e+1 1.9276e-3 -1.0318e+3 9.7078e+0 7.4558e+5
 #       -Range:  0-300
 
 2 HCO3- + Eu+3 = Eu(CO3)2- + 2 H+
         -llnl_gamma 4
         log_k -8.3993
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Eu(CO3)2-
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Eu(CO3)2-
+#         Enthalpy of formation:        -0 kcal/mol
 
 3 HCO3- + Eu+3 = Eu(CO3)3-3 + 3 H+
         -llnl_gamma 4
         log_k -16.8155
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Eu(CO3)3-3
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Eu(CO3)3-3
+#         Enthalpy of formation:        -0 kcal/mol
 
 2 HPO4-2 + Eu+3 = Eu(HPO4)2-
         -llnl_gamma 4
         log_k 9.6
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Eu(HPO4)2-
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Eu(HPO4)2-
+#         Enthalpy of formation:        -0 kcal/mol
 
 # Redundant with EuO+
 #2.0000 H2O + 1.0000 Eu+++  =  Eu(OH)2+ +2.0000 H+
 #        -llnl_gamma           4.0
 #        log_k           -14.8609
-#	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Eu(OH)2+
-##	Enthalpy of formation:	-0 kcal/mol
+#         -delta_H  0                   # Not possible to calculate enthalpy of reaction  Eu(OH)2+
+##        Enthalpy of formation:        -0 kcal/mol
 
 2 H2O + HCO3- + Eu+3 = Eu(OH)2CO3- + 3 H+
         -llnl_gamma 4
         log_k -17.8462
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Eu(OH)2CO3-
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Eu(OH)2CO3-
+#         Enthalpy of formation:        -0 kcal/mol
 
 # Redundant with EuO2H
 #3.0000 H2O + 1.0000 Eu+++  =  Eu(OH)3 +3.0000 H+
 #        -llnl_gamma           3.0
 #        log_k           -24.1253
-#	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Eu(OH)3
-##	Enthalpy of formation:	-0 kcal/mol
+#         -delta_H  0                   # Not possible to calculate enthalpy of reaction  Eu(OH)3
+##        Enthalpy of formation:        -0 kcal/mol
 
 # Redundant with EuO2-
 #4.0000 H2O + 1.0000 Eu+++  =  Eu(OH)4- +4.0000 H+
 #        -llnl_gamma           4.0
 #        log_k           -36.5958
-#	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Eu(OH)4-
-##	Enthalpy of formation:	-0 kcal/mol
+#         -delta_H  0                   # Not possible to calculate enthalpy of reaction  Eu(OH)4-
+##        Enthalpy of formation:        -0 kcal/mol
 
 2 HPO4-2 + Eu+3 = Eu(PO4)2-3 + 2 H+
         -llnl_gamma 4
         log_k -3.9837
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Eu(PO4)2-3
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Eu(PO4)2-3
+#         Enthalpy of formation:        -0 kcal/mol
 
 2 SO4-2 + Eu+3 = Eu(SO4)2-
         -llnl_gamma 4
         log_k 5.4693
-	-delta_H 25.627 kJ/mol # Calculated enthalpy of reaction Eu(SO4)2-
-#	Enthalpy of formation:	-2399 kJ/mol
+          -delta_H 25.627 kJ/mol # Calculated enthalpy of reaction Eu(SO4)2-
+#         Enthalpy of formation:        -2399 kJ/mol
         -analytic 4.5178e+2 1.2285e-1 -1.34e+4 -1.7697e+2 -2.0922e+2
 #       -Range:  0-300
 
 2 H2O + 2 Eu+3 = Eu2(OH)2+4 + 2 H+
         -llnl_gamma 5.5
         log_k -6.9182
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Eu2(OH)2+4
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Eu2(OH)2+4
+#         Enthalpy of formation:        -0 kcal/mol
 
 Eu+3 + Br- = EuBr+2
         -llnl_gamma 4.5
         log_k 0.5572
-	-delta_H 0 # Not possible to calculate enthalpy of reaction EuBr+2
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction EuBr+2
+#         Enthalpy of formation:        -0 kcal/mol
 
 2 Br- + Eu+3 = EuBr2+
         -llnl_gamma 4
         log_k 0.2145
-	-delta_H 0 # Not possible to calculate enthalpy of reaction EuBr2+
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction EuBr2+
+#         Enthalpy of formation:        -0 kcal/mol
 
 Eu+3 + BrO3- = EuBrO3+2
         -llnl_gamma 4.5
         log_k 4.5823
-	-delta_H 0 # Not possible to calculate enthalpy of reaction EuBrO3+2
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction EuBrO3+2
+#         Enthalpy of formation:        -0 kcal/mol
 
 Eu+3 + HAcetate = EuAcetate+2 + H+
         -llnl_gamma 4.5
         log_k -1.9571
-	-delta_H -14.5603 kJ/mol # Calculated enthalpy of reaction EuAcetate+2
-#	Enthalpy of formation:	-264.28 kcal/mol
+          -delta_H -14.5603 kJ/mol # Calculated enthalpy of reaction EuAcetate+2
+#         Enthalpy of formation:        -264.28 kcal/mol
         -analytic -1.509e+1 1.0352e-3 -6.4435e+2 4.6225e+0 3.1649e+5
 #       -Range:  0-300
 
 HCO3- + Eu+3 = EuCO3+ + H+
         -llnl_gamma 4
         log_k -2.4057
-	-delta_H 90.7844 kJ/mol # Calculated enthalpy of reaction EuCO3+
-#	Enthalpy of formation:	-287.9 kcal/mol
+          -delta_H 90.7844 kJ/mol # Calculated enthalpy of reaction EuCO3+
+#         Enthalpy of formation:        -287.9 kcal/mol
         -analytic 2.3548e+2 5.3819e-2 -6.9908e+3 -9.3137e+1 -1.0915e+2
 #       -Range:  0-300
 
 Eu+2 + Cl- = EuCl+
         -llnl_gamma 4
         log_k 0.3819
-	-delta_H 8.50607 kJ/mol # Calculated enthalpy of reaction EuCl+
-#	Enthalpy of formation:	-164 kcal/mol
+          -delta_H 8.50607 kJ/mol # Calculated enthalpy of reaction EuCl+
+#         Enthalpy of formation:        -164 kcal/mol
         -analytic 6.8695e+1 3.7619e-2 -1.0809e+3 -3.0665e+1 -1.6887e+1
 #       -Range:  0-300
 
 Eu+3 + Cl- = EuCl+2
         -llnl_gamma 4.5
         log_k 0.3086
-	-delta_H 13.9453 kJ/mol # Calculated enthalpy of reaction EuCl+2
-#	Enthalpy of formation:	-181.3 kcal/mol
+          -delta_H 13.9453 kJ/mol # Calculated enthalpy of reaction EuCl+2
+#         Enthalpy of formation:        -181.3 kcal/mol
         -analytic 7.9275e+1 3.7878e-2 -1.7895e+3 -3.4041e+1 -2.7947e+1
 #       -Range:  0-300
 
 2 Cl- + Eu+2 = EuCl2
         -llnl_gamma 3
         log_k 1.2769
-	-delta_H 5.71534 kJ/mol # Calculated enthalpy of reaction EuCl2
-#	Enthalpy of formation:	-204.6 kcal/mol
+          -delta_H 5.71534 kJ/mol # Calculated enthalpy of reaction EuCl2
+#         Enthalpy of formation:        -204.6 kcal/mol
         -analytic 1.0474e+2 6.7132e-2 -7.0448e+2 -4.8928e+1 -1.1024e+1
 #       -Range:  0-300
 
 2 Cl- + Eu+3 = EuCl2+
         -llnl_gamma 4
         log_k -0.0425
-	-delta_H 18.6857 kJ/mol # Calculated enthalpy of reaction EuCl2+
-#	Enthalpy of formation:	-220.1 kcal/mol
+          -delta_H 18.6857 kJ/mol # Calculated enthalpy of reaction EuCl2+
+#         Enthalpy of formation:        -220.1 kcal/mol
         -analytic 2.1758e+2 8.0336e-2 -5.5499e+3 -9.0087e+1 -8.6665e+1
 #       -Range:  0-300
 
 3 Cl- + Eu+3 = EuCl3
         -llnl_gamma 3
         log_k -0.4669
-	-delta_H 11.2926 kJ/mol # Calculated enthalpy of reaction EuCl3
-#	Enthalpy of formation:	-261.8 kcal/mol
+          -delta_H 11.2926 kJ/mol # Calculated enthalpy of reaction EuCl3
+#         Enthalpy of formation:        -261.8 kcal/mol
         -analytic 4.2075e+2 1.289e-1 -1.1288e+4 -1.7043e+2 -1.7627e+2
 #       -Range:  0-300
 
 3 Cl- + Eu+2 = EuCl3-
         -llnl_gamma 4
         log_k 2.0253
-	-delta_H -3.76978 kJ/mol # Calculated enthalpy of reaction EuCl3-
-#	Enthalpy of formation:	-246.8 kcal/mol
+          -delta_H -3.76978 kJ/mol # Calculated enthalpy of reaction EuCl3-
+#         Enthalpy of formation:        -246.8 kcal/mol
         -analytic 1.1546e+1 6.4683e-2 3.7299e+3 -1.6672e+1 5.8196e+1
 #       -Range:  0-300
 
 4 Cl- + Eu+3 = EuCl4-
         -llnl_gamma 4
         log_k -0.8913
-	-delta_H -9.90771 kJ/mol # Calculated enthalpy of reaction EuCl4-
-#	Enthalpy of formation:	-306.8 kcal/mol
+          -delta_H -9.90771 kJ/mol # Calculated enthalpy of reaction EuCl4-
+#         Enthalpy of formation:        -306.8 kcal/mol
         -analytic 4.8122e+2 1.3081e-1 -1.295e+4 -1.9302e+2 -2.0222e+2
 #       -Range:  0-300
 
 4 Cl- + Eu+2 = EuCl4-2
         -llnl_gamma 4
         log_k 2.847
-	-delta_H -19.9493 kJ/mol # Calculated enthalpy of reaction EuCl4-2
-#	Enthalpy of formation:	-290.6 kcal/mol
+          -delta_H -19.9493 kJ/mol # Calculated enthalpy of reaction EuCl4-2
+#         Enthalpy of formation:        -290.6 kcal/mol
         -analytic -1.2842e+2 5.0789e-2 9.8815e+3 3.3565e+1 1.5423e+2
 #       -Range:  0-300
 
 F- + Eu+2 = EuF+
         -llnl_gamma 4
         log_k -1.3487
-	-delta_H 16.9452 kJ/mol # Calculated enthalpy of reaction EuF+
-#	Enthalpy of formation:	-202.2 kcal/mol
+          -delta_H 16.9452 kJ/mol # Calculated enthalpy of reaction EuF+
+#         Enthalpy of formation:        -202.2 kcal/mol
         -analytic 6.2412e+1 3.5839e-2 -1.366e+3 -2.8223e+1 -2.1333e+1
 #       -Range:  0-300
 
 F- + Eu+3 = EuF+2
         -llnl_gamma 4.5
         log_k 4.442
-	-delta_H 23.6396 kJ/mol # Calculated enthalpy of reaction EuF+2
-#	Enthalpy of formation:	-219.2 kcal/mol
+          -delta_H 23.6396 kJ/mol # Calculated enthalpy of reaction EuF+2
+#         Enthalpy of formation:        -219.2 kcal/mol
         -analytic 1.0063e+2 4.1834e-2 -2.7355e+3 -4.0195e+1 -4.2714e+1
 #       -Range:  0-300
 
 2 F- + Eu+2 = EuF2
         -llnl_gamma 3
         log_k -2.0378
-	-delta_H 17.5728 kJ/mol # Calculated enthalpy of reaction EuF2
-#	Enthalpy of formation:	-282.2 kcal/mol
+          -delta_H 17.5728 kJ/mol # Calculated enthalpy of reaction EuF2
+#         Enthalpy of formation:        -282.2 kcal/mol
         -analytic 1.2065e+2 7.1705e-2 -1.7998e+3 -5.576e+1 -2.8121e+1
 #       -Range:  0-300
 
 2 F- + Eu+3 = EuF2+
         -llnl_gamma 4
         log_k 7.7112
-	-delta_H 13.8072 kJ/mol # Calculated enthalpy of reaction EuF2+
-#	Enthalpy of formation:	-301.7 kcal/mol
+          -delta_H 13.8072 kJ/mol # Calculated enthalpy of reaction EuF2+
+#         Enthalpy of formation:        -301.7 kcal/mol
         -analytic 2.4099e+2 8.4714e-2 -5.7702e+3 -9.664e+1 -9.0109e+1
 #       -Range:  0-300
 
 3 F- + Eu+3 = EuF3
         -llnl_gamma 3
         log_k 10.1741
-	-delta_H -8.9956 kJ/mol # Calculated enthalpy of reaction EuF3
-#	Enthalpy of formation:	-387.3 kcal/mol
+          -delta_H -8.9956 kJ/mol # Calculated enthalpy of reaction EuF3
+#         Enthalpy of formation:        -387.3 kcal/mol
         -analytic 4.5022e+2 1.356e-1 -1.0801e+4 -1.7951e+2 -1.6867e+2
 #       -Range:  0-300
 
 3 F- + Eu+2 = EuF3-
         -llnl_gamma 4
         log_k -2.5069
-	-delta_H 3.5564 kJ/mol # Calculated enthalpy of reaction EuF3-
-#	Enthalpy of formation:	-365.7 kcal/mol
+          -delta_H 3.5564 kJ/mol # Calculated enthalpy of reaction EuF3-
+#         Enthalpy of formation:        -365.7 kcal/mol
         -analytic -2.8441e+1 5.5972e-2 4.4573e+3 -2.2782e+0 6.9558e+1
 #       -Range:  0-300
 
 4 F- + Eu+3 = EuF4-
         -llnl_gamma 4
         log_k 12.1239
-	-delta_H -52.3 kJ/mol # Calculated enthalpy of reaction EuF4-
-#	Enthalpy of formation:	-477.8 kcal/mol
+          -delta_H -52.3 kJ/mol # Calculated enthalpy of reaction EuF4-
+#         Enthalpy of formation:        -477.8 kcal/mol
         -analytic 5.0246e+2 1.3629e-1 -1.1092e+4 -1.9952e+2 -1.7323e+2
 #       -Range:  0-300
 
 4 F- + Eu+2 = EuF4-2
         -llnl_gamma 4
         log_k -2.8294
-	-delta_H -37.656 kJ/mol # Calculated enthalpy of reaction EuF4-2
-#	Enthalpy of formation:	-455.7 kcal/mol
+          -delta_H -37.656 kJ/mol # Calculated enthalpy of reaction EuF4-2
+#         Enthalpy of formation:        -455.7 kcal/mol
         -analytic -1.873e+2 3.9237e-2 1.2303e+4 5.3179e+1 1.9204e+2
 #       -Range:  0-300
 
 HPO4-2 + H+ + Eu+3 = EuH2PO4+2
         -llnl_gamma 4.5
         log_k 9.4484
-	-delta_H -17.0916 kJ/mol # Calculated enthalpy of reaction EuH2PO4+2
-#	Enthalpy of formation:	-457.6 kcal/mol
+          -delta_H -17.0916 kJ/mol # Calculated enthalpy of reaction EuH2PO4+2
+#         Enthalpy of formation:        -457.6 kcal/mol
         -analytic 1.0873e+2 6.3416e-2 2.7202e+2 -4.8113e+1 4.2122e+0
 #       -Range:  0-300
 
 HCO3- + Eu+3 = EuHCO3+2
         -llnl_gamma 4.5
         log_k 1.6258
-	-delta_H 8.77803 kJ/mol # Calculated enthalpy of reaction EuHCO3+2
-#	Enthalpy of formation:	-307.5 kcal/mol
+          -delta_H 8.77803 kJ/mol # Calculated enthalpy of reaction EuHCO3+2
+#         Enthalpy of formation:        -307.5 kcal/mol
         -analytic 3.9266e+1 3.1608e-2 -9.8731e+1 -1.8875e+1 -1.5524e+0
 #       -Range:  0-300
 
 HPO4-2 + Eu+3 = EuHPO4+
         -llnl_gamma 4
         log_k 5.7
-	-delta_H 0 # Not possible to calculate enthalpy of reaction EuHPO4+
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction EuHPO4+
+#         Enthalpy of formation:        -0 kcal/mol
 
 IO3- + Eu+3 = EuIO3+2
         -llnl_gamma 4.5
         log_k 2.156
-	-delta_H 11.8314 kJ/mol # Calculated enthalpy of reaction EuIO3+2
-#	Enthalpy of formation:	-814.927 kJ/mol
+          -delta_H 11.8314 kJ/mol # Calculated enthalpy of reaction EuIO3+2
+#         Enthalpy of formation:        -814.927 kJ/mol
         -analytic 1.497e+2 4.7369e-2 -4.1559e+3 -5.9687e+1 -6.4893e+1
 #       -Range:  0-300
 
 NO3- + Eu+3 = EuNO3+2
         -llnl_gamma 4.5
         log_k 0.8745
-	-delta_H -32.0955 kJ/mol # Calculated enthalpy of reaction EuNO3+2
-#	Enthalpy of formation:	-201.8 kcal/mol
+          -delta_H -32.0955 kJ/mol # Calculated enthalpy of reaction EuNO3+2
+#         Enthalpy of formation:        -201.8 kcal/mol
         -analytic 1.7398e+1 2.5467e-2 2.2683e+3 -1.281e+1 3.5389e+1
 #       -Range:  0-300
 
 H2O + Eu+3 = EuO+ + 2 H+
         -llnl_gamma 4
         log_k -16.337
-	-delta_H 110.947 kJ/mol # Calculated enthalpy of reaction EuO+
-#	Enthalpy of formation:	-186.5 kcal/mol
+          -delta_H 110.947 kJ/mol # Calculated enthalpy of reaction EuO+
+#         Enthalpy of formation:        -186.5 kcal/mol
         -analytic 1.8876e+2 3.0194e-2 -1.3836e+4 -6.777e+1 -2.1595e+2
 #       -Range:  0-300
 
 2 H2O + Eu+3 = EuO2- + 4 H+
         -llnl_gamma 4
         log_k -34.5066
-	-delta_H 281.307 kJ/mol # Calculated enthalpy of reaction EuO2-
-#	Enthalpy of formation:	-214.1 kcal/mol
+          -delta_H 281.307 kJ/mol # Calculated enthalpy of reaction EuO2-
+#         Enthalpy of formation:        -214.1 kcal/mol
         -analytic 7.5244e+1 3.7089e-4 -1.3587e+4 -2.3859e+1 -4.6713e+5
 #       -Range:  0-300
 
 2 H2O + Eu+3 = EuO2H + 3 H+
         -llnl_gamma 3
         log_k -25.4173
-	-delta_H 222.313 kJ/mol # Calculated enthalpy of reaction EuO2H
-#	Enthalpy of formation:	-228.2 kcal/mol
+          -delta_H 222.313 kJ/mol # Calculated enthalpy of reaction EuO2H
+#         Enthalpy of formation:        -228.2 kcal/mol
         -analytic 3.6754e+2 5.3868e-2 -2.4034e+4 -1.3272e+2 -3.7514e+2
 #       -Range:  0-300
 
 2 HCO3- + H2O + Eu+3 = EuOH(CO3)2-2 + 3 H+
         -llnl_gamma 4
         log_k -15.176
-	-delta_H 0 # Not possible to calculate enthalpy of reaction EuOH(CO3)2-2
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction EuOH(CO3)2-2
+#         Enthalpy of formation:        -0 kcal/mol
 
 H2O + Eu+3 = EuOH+2 + H+
         -llnl_gamma 4.5
         log_k -7.9075
-	-delta_H 78.0065 kJ/mol # Calculated enthalpy of reaction EuOH+2
-#	Enthalpy of formation:	-194.373 kcal/mol
+          -delta_H 78.0065 kJ/mol # Calculated enthalpy of reaction EuOH+2
+#         Enthalpy of formation:        -194.373 kcal/mol
         -analytic 6.7691e+1 1.2066e-2 -6.1871e+3 -2.3617e+1 -9.6563e+1
 #       -Range:  0-300
 
 HCO3- + H2O + Eu+3 = EuOHCO3 + 2 H+
         -llnl_gamma 3
         log_k -8.4941
-	-delta_H 0 # Not possible to calculate enthalpy of reaction EuOHCO3
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction EuOHCO3
+#         Enthalpy of formation:        -0 kcal/mol
 
 HPO4-2 + Eu+3 = EuPO4 + H+
         -llnl_gamma 3
         log_k -0.1218
-	-delta_H 0 # Not possible to calculate enthalpy of reaction EuPO4
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction EuPO4
+#         Enthalpy of formation:        -0 kcal/mol
 
 SO4-2 + Eu+3 = EuSO4+
         -llnl_gamma 4
         log_k 3.643
-	-delta_H 62.3416 kJ/mol # Calculated enthalpy of reaction EuSO4+
-#	Enthalpy of formation:	-347.2 kcal/mol
+          -delta_H 62.3416 kJ/mol # Calculated enthalpy of reaction EuSO4+
+#         Enthalpy of formation:        -347.2 kcal/mol
         -analytic 3.0587e+2 8.6208e-2 -9.0387e+3 -1.2026e+2 -1.4113e+2
 #       -Range:  0-300
 
 2 HAcetate + Fe+2 = Fe(Acetate)2 + 2 H+
         -llnl_gamma 3
         log_k -7.0295
-	-delta_H -20.2924 kJ/mol # Calculated enthalpy of reaction Fe(Acetate)2
-#	Enthalpy of formation:	-259.1 kcal/mol
+          -delta_H -20.2924 kJ/mol # Calculated enthalpy of reaction Fe(Acetate)2
+#         Enthalpy of formation:        -259.1 kcal/mol
         -analytic -2.9862e+1 1.3901e-3 -1.6908e+3 8.6283e+0 6.0125e+5
 #       -Range:  0-300
 
 2 H2O + Fe+2 = Fe(OH)2 + 2 H+
         -llnl_gamma 3
         log_k -20.6
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Fe(OH)2
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Fe(OH)2
+#         Enthalpy of formation:        -0 kcal/mol
 
 2 H2O + Fe+3 = Fe(OH)2+ + 2 H+
         -llnl_gamma 4
         log_k -5.67
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Fe(OH)2+
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Fe(OH)2+
+#         Enthalpy of formation:        -0 kcal/mol
 
 3 H2O + Fe+3 = Fe(OH)3 + 3 H+
         -llnl_gamma 3
         log_k -12
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Fe(OH)3
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Fe(OH)3
+#         Enthalpy of formation:        -0 kcal/mol
 
 3 H2O + Fe+2 = Fe(OH)3- + 3 H+
         -llnl_gamma 4
         log_k -31
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Fe(OH)3-
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Fe(OH)3-
+#         Enthalpy of formation:        -0 kcal/mol
 
 4 H2O + Fe+3 = Fe(OH)4- + 4 H+
         -llnl_gamma 4
         log_k -21.6
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Fe(OH)4-
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Fe(OH)4-
+#         Enthalpy of formation:        -0 kcal/mol
 
 4 H2O + Fe+2 = Fe(OH)4-2 + 4 H+
         -llnl_gamma 4
         log_k -46
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Fe(OH)4-2
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Fe(OH)4-2
+#         Enthalpy of formation:        -0 kcal/mol
 
 2 SO4-2 + Fe+3 = Fe(SO4)2-
         -llnl_gamma 4
         log_k 3.2137
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Fe(SO4)2-
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Fe(SO4)2-
+#         Enthalpy of formation:        -0 kcal/mol
 
 2 H2O + 2 Fe+3 = Fe2(OH)2+4 + 2 H+
         -llnl_gamma 5.5
         log_k -2.95
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Fe2(OH)2+4
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Fe2(OH)2+4
+#         Enthalpy of formation:        -0 kcal/mol
 
 4 H2O + 3 Fe+3 = Fe3(OH)4+5 + 4 H+
         -llnl_gamma 6
         log_k -6.3
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Fe3(OH)4+5
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Fe3(OH)4+5
+#         Enthalpy of formation:        -0 kcal/mol
 
 Fe+2 + HAcetate = FeAcetate+ + H+
         -llnl_gamma 4
         log_k -3.4671
-	-delta_H -3.80744 kJ/mol # Calculated enthalpy of reaction FeAcetate+
-#	Enthalpy of formation:	-139.06 kcal/mol
+          -delta_H -3.80744 kJ/mol # Calculated enthalpy of reaction FeAcetate+
+#         Enthalpy of formation:        -139.06 kcal/mol
         -analytic -1.3781e+1 9.6253e-4 -7.531e+2 4.0135e+0 2.3416e+5
 #       -Range:  0-300
 
 HCO3- + Fe+2 = FeCO3 + H+
         -llnl_gamma 3
         log_k -5.5988
-	-delta_H 0 # Not possible to calculate enthalpy of reaction FeCO3
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction FeCO3
+#         Enthalpy of formation:        -0 kcal/mol
 
 HCO3- + Fe+3 = FeCO3+ + H+
         -llnl_gamma 4
         log_k -0.6088
-	-delta_H -50.208 kJ/mol # Calculated enthalpy of reaction FeCO3+
-#	Enthalpy of formation:	-188.748 kcal/mol
+          -delta_H -50.208 kJ/mol # Calculated enthalpy of reaction FeCO3+
+#         Enthalpy of formation:        -188.748 kcal/mol
         -analytic 1.71e+2 8.0413e-2 -4.3217e+2 -7.8449e+1 -6.7948e+0
 #       -Range:  0-300
 
 Fe+2 + Cl- = FeCl+
         -llnl_gamma 4
         log_k -0.1605
-	-delta_H 3.02503 kJ/mol # Calculated enthalpy of reaction FeCl+
-#	Enthalpy of formation:	-61.26 kcal/mol
+          -delta_H 3.02503 kJ/mol # Calculated enthalpy of reaction FeCl+
+#         Enthalpy of formation:        -61.26 kcal/mol
         -analytic 8.2435e+1 3.7755e-2 -1.4765e+3 -3.5918e+1 -2.3064e+1
 #       -Range:  0-300
 
 Fe+3 + Cl- = FeCl+2
         -llnl_gamma 4.5
         log_k -0.8108
-	-delta_H 36.6421 kJ/mol # Calculated enthalpy of reaction FeCl+2
-#	Enthalpy of formation:	-180.018 kJ/mol
+          -delta_H 36.6421 kJ/mol # Calculated enthalpy of reaction FeCl+2
+#         Enthalpy of formation:        -180.018 kJ/mol
         -analytic 1.6186e+2 5.9436e-2 -5.1913e+3 -6.5852e+1 -8.1053e+1
 #       -Range:  0-300
 
 2 Cl- + Fe+2 = FeCl2
         -llnl_gamma 3
         log_k -2.4541
-	-delta_H 6.46846 kJ/mol # Calculated enthalpy of reaction FeCl2
-#	Enthalpy of formation:	-100.37 kcal/mol
+          -delta_H 6.46846 kJ/mol # Calculated enthalpy of reaction FeCl2
+#         Enthalpy of formation:        -100.37 kcal/mol
         -analytic 1.9171e+2 7.807e-2 -4.1048e+3 -8.2292e+1 -6.4108e+1
 #       -Range:  0-300
 
 2 Cl- + Fe+3 = FeCl2+
         -llnl_gamma 4
         log_k 2.13
-	-delta_H 0 # Not possible to calculate enthalpy of reaction FeCl2+
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction FeCl2+
+#         Enthalpy of formation:        -0 kcal/mol
 
 4 Cl- + Fe+3 = FeCl4-
         -llnl_gamma 4
         log_k -0.79
-	-delta_H 0 # Not possible to calculate enthalpy of reaction FeCl4-
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction FeCl4-
+#         Enthalpy of formation:        -0 kcal/mol
 
 4 Cl- + Fe+2 = FeCl4-2
         -llnl_gamma 4
         log_k -1.9
-	-delta_H 0 # Not possible to calculate enthalpy of reaction FeCl4-2
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction FeCl4-2
+#         Enthalpy of formation:        -0 kcal/mol
         -analytic -2.4108e+2 -6.0086e-3 9.7979e+3 8.4084e+1 1.5296e+2
 #       -Range:  0-300
 
 Fe+2 + F- = FeF+
         -llnl_gamma 4
         log_k 1.36
-	-delta_H 0 # Not possible to calculate enthalpy of reaction FeF+
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction FeF+
+#         Enthalpy of formation:        -0 kcal/mol
 
 Fe+3 + F- = FeF+2
         -llnl_gamma 4.5
         log_k 4.1365
-	-delta_H 14.327 kJ/mol # Calculated enthalpy of reaction FeF+2
-#	Enthalpy of formation:	-370.601 kJ/mol
+          -delta_H 14.327 kJ/mol # Calculated enthalpy of reaction FeF+2
+#         Enthalpy of formation:        -370.601 kJ/mol
         -analytic 1.7546e+2 6.3754e-2 -4.3166e+3 -7.1052e+1 -6.7408e+1
 #       -Range:  0-300
 
 2 F- + Fe+3 = FeF2+
         -llnl_gamma 4
         log_k 8.3498
-	-delta_H 23.9776 kJ/mol # Calculated enthalpy of reaction FeF2+
-#	Enthalpy of formation:	-696.298 kJ/mol
+          -delta_H 23.9776 kJ/mol # Calculated enthalpy of reaction FeF2+
+#         Enthalpy of formation:        -696.298 kJ/mol
         -analytic 2.908e+2 1.0393e-1 -7.2118e+3 -1.1688e+2 -1.1262e+2
 #       -Range:  0-300
 
 HPO4-2 + H+ + Fe+2 = FeH2PO4+
         -llnl_gamma 4
         log_k 2.7
-	-delta_H 0 # Not possible to calculate enthalpy of reaction FeH2PO4+
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction FeH2PO4+
+#         Enthalpy of formation:        -0 kcal/mol
 
 HPO4-2 + H+ + Fe+3 = FeH2PO4+2
         -llnl_gamma 4.5
         log_k 4.17
-	-delta_H 0 # Not possible to calculate enthalpy of reaction FeH2PO4+2
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction FeH2PO4+2
+#         Enthalpy of formation:        -0 kcal/mol
 
 HCO3- + Fe+2 = FeHCO3+
         -llnl_gamma 4
         log_k 2.72
-	-delta_H 0 # Not possible to calculate enthalpy of reaction FeHCO3+
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction FeHCO3+
+#         Enthalpy of formation:        -0 kcal/mol
 
 HPO4-2 + Fe+2 = FeHPO4
         -llnl_gamma 3
         log_k 3.6
-	-delta_H 0 # Not possible to calculate enthalpy of reaction FeHPO4
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction FeHPO4
+#         Enthalpy of formation:        -0 kcal/mol
 
 HPO4-2 + Fe+3 = FeHPO4+
         -llnl_gamma 4
         log_k 10.18
-	-delta_H 0 # Not possible to calculate enthalpy of reaction FeHPO4+
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction FeHPO4+
+#         Enthalpy of formation:        -0 kcal/mol
 
 NO2- + Fe+3 = FeNO2+2
         -llnl_gamma 4.5
         log_k 3.15
-	-delta_H 0 # Not possible to calculate enthalpy of reaction FeNO2+2
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction FeNO2+2
+#         Enthalpy of formation:        -0 kcal/mol
 
 NO3- + Fe+3 = FeNO3+2
         -llnl_gamma 4.5
         log_k 1
-	-delta_H 0 # Not possible to calculate enthalpy of reaction FeNO3+2
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction FeNO3+2
+#         Enthalpy of formation:        -0 kcal/mol
 
 H2O + Fe+2 = FeOH+ + H+
         -llnl_gamma 4
         log_k -9.5
-	-delta_H 0 # Not possible to calculate enthalpy of reaction FeOH+
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction FeOH+
+#         Enthalpy of formation:        -0 kcal/mol
 
 H2O + Fe+3 = FeOH+2 + H+
         -llnl_gamma 4.5
         log_k -2.19
-	-delta_H 0 # Not possible to calculate enthalpy of reaction FeOH+2
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction FeOH+2
+#         Enthalpy of formation:        -0 kcal/mol
 
 HPO4-2 + Fe+2 = FePO4- + H+
         -llnl_gamma 4
         log_k -4.3918
-	-delta_H 0 # Not possible to calculate enthalpy of reaction FePO4-
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction FePO4-
+#         Enthalpy of formation:        -0 kcal/mol
 
 SO4-2 + Fe+2 = FeSO4
         -llnl_gamma 3
         log_k 2.2
-	-delta_H 0 # Not possible to calculate enthalpy of reaction FeSO4
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction FeSO4
+#         Enthalpy of formation:        -0 kcal/mol
 
 SO4-2 + Fe+3 = FeSO4+
         -llnl_gamma 4
         log_k 1.9276
-	-delta_H 27.181 kJ/mol # Calculated enthalpy of reaction FeSO4+
-#	Enthalpy of formation:	-932.001 kJ/mol
+          -delta_H 27.181 kJ/mol # Calculated enthalpy of reaction FeSO4+
+#         Enthalpy of formation:        -932.001 kJ/mol
         -analytic 2.5178e+2 1.008e-1 -6.0977e+3 -1.0483e+2 -9.5223e+1
 #       -Range:  0-300
 
 2 HAcetate + Gd+3 = Gd(Acetate)2+ + 2 H+
         -llnl_gamma 4
         log_k -4.9625
-	-delta_H -22.3426 kJ/mol # Calculated enthalpy of reaction Gd(Acetate)2+
-#	Enthalpy of formation:	-401.74 kcal/mol
+          -delta_H -22.3426 kJ/mol # Calculated enthalpy of reaction Gd(Acetate)2+
+#         Enthalpy of formation:        -401.74 kcal/mol
         -analytic -4.3124e+1 1.2995e-4 -4.3494e+2 1.3677e+1 5.1224e+5
 #       -Range:  0-300
 
 3 HAcetate + Gd+3 = Gd(Acetate)3 + 3 H+
         -llnl_gamma 3
         log_k -8.3489
-	-delta_H -37.9907 kJ/mol # Calculated enthalpy of reaction Gd(Acetate)3
-#	Enthalpy of formation:	-521.58 kcal/mol
+          -delta_H -37.9907 kJ/mol # Calculated enthalpy of reaction Gd(Acetate)3
+#         Enthalpy of formation:        -521.58 kcal/mol
         -analytic -8.8296e+1 -5.0939e-3 1.2268e+3 2.8513e+1 6.0745e+5
 #       -Range:  0-300
 
 2 HCO3- + Gd+3 = Gd(CO3)2- + 2 H+
         -llnl_gamma 4
         log_k -7.5576
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Gd(CO3)2-
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Gd(CO3)2-
+#         Enthalpy of formation:        -0 kcal/mol
 
 2 HPO4-2 + Gd+3 = Gd(HPO4)2-
         -llnl_gamma 4
         log_k 9.6
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Gd(HPO4)2-
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Gd(HPO4)2-
+#         Enthalpy of formation:        -0 kcal/mol
 
 # Redundant with GdO2-
 #4.0000 H2O + 1.0000 Gd+++  =  Gd(OH)4- +4.0000 H+
 #        -llnl_gamma           4.0
 #        log_k           -33.8803
-#	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Gd(OH)4-
-##	Enthalpy of formation:	-0 kcal/mol
+#         -delta_H  0                   # Not possible to calculate enthalpy of reaction  Gd(OH)4-
+##        Enthalpy of formation:        -0 kcal/mol
 
 2 HPO4-2 + Gd+3 = Gd(PO4)2-3 + 2 H+
         -llnl_gamma 4
         log_k -3.9437
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Gd(PO4)2-3
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Gd(PO4)2-3
+#         Enthalpy of formation:        -0 kcal/mol
 
 2 SO4-2 + Gd+3 = Gd(SO4)2-
         -llnl_gamma 4
         log_k 5.1
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Gd(SO4)2-
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Gd(SO4)2-
+#         Enthalpy of formation:        -0 kcal/mol
 
 Gd+3 + HAcetate = GdAcetate+2 + H+
         -llnl_gamma 4.5
         log_k -2.1037
-	-delta_H -11.7152 kJ/mol # Calculated enthalpy of reaction GdAcetate+2
-#	Enthalpy of formation:	-283.1 kcal/mol
+          -delta_H -11.7152 kJ/mol # Calculated enthalpy of reaction GdAcetate+2
+#         Enthalpy of formation:        -283.1 kcal/mol
         -analytic -1.4118e+1 1.666e-3 -7.5206e+2 4.2614e+0 3.1187e+5
 #       -Range:  0-300
 
 HCO3- + Gd+3 = GdCO3+ + H+
         -llnl_gamma 4
         log_k -2.479
-	-delta_H 89.9476 kJ/mol # Calculated enthalpy of reaction GdCO3+
-#	Enthalpy of formation:	-307.6 kcal/mol
+          -delta_H 89.9476 kJ/mol # Calculated enthalpy of reaction GdCO3+
+#         Enthalpy of formation:        -307.6 kcal/mol
         -analytic 2.3628e+2 5.41e-2 -7.0746e+3 -9.3413e+1 -1.1046e+2
 #       -Range:  0-300
 
 Gd+3 + Cl- = GdCl+2
         -llnl_gamma 4.5
         log_k 0.3086
-	-delta_H 14.7821 kJ/mol # Calculated enthalpy of reaction GdCl+2
-#	Enthalpy of formation:	-200.6 kcal/mol
+          -delta_H 14.7821 kJ/mol # Calculated enthalpy of reaction GdCl+2
+#         Enthalpy of formation:        -200.6 kcal/mol
         -analytic 8.075e+1 3.8524e-2 -1.8591e+3 -3.4621e+1 -2.9034e+1
 #       -Range:  0-300
 
 2 Cl- + Gd+3 = GdCl2+
         -llnl_gamma 4
         log_k -0.0425
-	-delta_H 21.1961 kJ/mol # Calculated enthalpy of reaction GdCl2+
-#	Enthalpy of formation:	-239 kcal/mol
+          -delta_H 21.1961 kJ/mol # Calculated enthalpy of reaction GdCl2+
+#         Enthalpy of formation:        -239 kcal/mol
         -analytic 2.1754e+2 8.0996e-2 -5.6121e+3 -9.0067e+1 -8.7635e+1
 #       -Range:  0-300
 
 3 Cl- + Gd+3 = GdCl3
         -llnl_gamma 3
         log_k -0.4669
-	-delta_H 15.895 kJ/mol # Calculated enthalpy of reaction GdCl3
-#	Enthalpy of formation:	-280.2 kcal/mol
+          -delta_H 15.895 kJ/mol # Calculated enthalpy of reaction GdCl3
+#         Enthalpy of formation:        -280.2 kcal/mol
         -analytic 4.1398e+2 1.2829e-1 -1.123e+4 -1.677e+2 -1.7535e+2
 #       -Range:  0-300
 
 4 Cl- + Gd+3 = GdCl4-
         -llnl_gamma 4
         log_k -0.8913
-	-delta_H -1.53971 kJ/mol # Calculated enthalpy of reaction GdCl4-
-#	Enthalpy of formation:	-324.3 kcal/mol
+          -delta_H -1.53971 kJ/mol # Calculated enthalpy of reaction GdCl4-
+#         Enthalpy of formation:        -324.3 kcal/mol
         -analytic 4.7684e+2 1.3157e-1 -1.3068e+4 -1.9118e+2 -2.0405e+2
 #       -Range:  0-300
 
 Gd+3 + F- = GdF+2
         -llnl_gamma 4.5
         log_k 4.5886
-	-delta_H 21.1292 kJ/mol # Calculated enthalpy of reaction GdF+2
-#	Enthalpy of formation:	-239.3 kcal/mol
+          -delta_H 21.1292 kJ/mol # Calculated enthalpy of reaction GdF+2
+#         Enthalpy of formation:        -239.3 kcal/mol
         -analytic 1.006e+2 4.2181e-2 -2.6024e+3 -4.0347e+1 -4.0637e+1
 #       -Range:  0-300
 
 2 F- + Gd+3 = GdF2+
         -llnl_gamma 4
         log_k 7.9311
-	-delta_H 11.2968 kJ/mol # Calculated enthalpy of reaction GdF2+
-#	Enthalpy of formation:	-321.8 kcal/mol
+          -delta_H 11.2968 kJ/mol # Calculated enthalpy of reaction GdF2+
+#         Enthalpy of formation:        -321.8 kcal/mol
         -analytic 2.3793e+2 8.4732e-2 -5.495e+3 -9.5689e+1 -8.5815e+1
 #       -Range:  0-300
 
 3 F- + Gd+3 = GdF3
         -llnl_gamma 3
         log_k 10.4673
-	-delta_H -11.506 kJ/mol # Calculated enthalpy of reaction GdF3
-#	Enthalpy of formation:	-407.4 kcal/mol
+          -delta_H -11.506 kJ/mol # Calculated enthalpy of reaction GdF3
+#         Enthalpy of formation:        -407.4 kcal/mol
         -analytic 4.4257e+2 1.35e-1 -1.0377e+4 -1.768e+2 -1.6205e+2
 #       -Range:  0-300
 
 4 F- + Gd+3 = GdF4-
         -llnl_gamma 4
         log_k 12.4904
-	-delta_H -52.3 kJ/mol # Calculated enthalpy of reaction GdF4-
-#	Enthalpy of formation:	-497.3 kcal/mol
+          -delta_H -52.3 kJ/mol # Calculated enthalpy of reaction GdF4-
+#         Enthalpy of formation:        -497.3 kcal/mol
         -analytic 4.9026e+2 1.3534e-1 -1.0586e+4 -1.9501e+2 -1.6533e+2
 #       -Range:  0-300
 
 HPO4-2 + H+ + Gd+3 = GdH2PO4+2
         -llnl_gamma 4.5
         log_k 9.4484
-	-delta_H -14.9996 kJ/mol # Calculated enthalpy of reaction GdH2PO4+2
-#	Enthalpy of formation:	-476.6 kcal/mol
+          -delta_H -14.9996 kJ/mol # Calculated enthalpy of reaction GdH2PO4+2
+#         Enthalpy of formation:        -476.6 kcal/mol
         -analytic 1.1058e+2 6.4124e-2 1.3451e+2 -4.8758e+1 2.066e+0
 #       -Range:  0-300
 
 HCO3- + Gd+3 = GdHCO3+2
         -llnl_gamma 4.5
         log_k 1.6991
-	-delta_H 10.0332 kJ/mol # Calculated enthalpy of reaction GdHCO3+2
-#	Enthalpy of formation:	-326.7 kcal/mol
+          -delta_H 10.0332 kJ/mol # Calculated enthalpy of reaction GdHCO3+2
+#         Enthalpy of formation:        -326.7 kcal/mol
         -analytic 4.1973e+1 3.2521e-2 -2.3475e+2 -1.9864e+1 -3.6757e+0
 #       -Range:  0-300
 
 HPO4-2 + Gd+3 = GdHPO4+
         -llnl_gamma 4
         log_k -185.109
-	-delta_H 0 # Not possible to calculate enthalpy of reaction GdHPO4+
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction GdHPO4+
+#         Enthalpy of formation:        -0 kcal/mol
 
 NO3- + Gd+3 = GdNO3+2
         -llnl_gamma 4.5
         log_k 0.4347
-	-delta_H -25.8195 kJ/mol # Calculated enthalpy of reaction GdNO3+2
-#	Enthalpy of formation:	-219.8 kcal/mol
+          -delta_H -25.8195 kJ/mol # Calculated enthalpy of reaction GdNO3+2
+#         Enthalpy of formation:        -219.8 kcal/mol
         -analytic 2.0253e+1 2.6372e-2 1.8785e+3 -1.3723e+1 2.9306e+1
 #       -Range:  0-300
 
 H2O + Gd+3 = GdO+ + 2 H+
         -llnl_gamma 4
         log_k -16.337
-	-delta_H 113.039 kJ/mol # Calculated enthalpy of reaction GdO+
-#	Enthalpy of formation:	-205.5 kcal/mol
+          -delta_H 113.039 kJ/mol # Calculated enthalpy of reaction GdO+
+#         Enthalpy of formation:        -205.5 kcal/mol
         -analytic 2.0599e+2 3.2521e-2 -1.4547e+4 -7.4048e+1 -2.2705e+2
 #       -Range:  0-300
 
 2 H2O + Gd+3 = GdO2- + 4 H+
         -llnl_gamma 4
         log_k -34.4333
-	-delta_H 283.817 kJ/mol # Calculated enthalpy of reaction GdO2-
-#	Enthalpy of formation:	-233 kcal/mol
+          -delta_H 283.817 kJ/mol # Calculated enthalpy of reaction GdO2-
+#         Enthalpy of formation:        -233 kcal/mol
         -analytic 1.2067e+2 6.6276e-3 -1.5531e+4 -4.0448e+1 -4.3587e+5
 #       -Range:  0-300
 
 2 H2O + Gd+3 = GdO2H + 3 H+
         -llnl_gamma 3
         log_k -25.2707
-	-delta_H 224.405 kJ/mol # Calculated enthalpy of reaction GdO2H
-#	Enthalpy of formation:	-247.2 kcal/mol
+          -delta_H 224.405 kJ/mol # Calculated enthalpy of reaction GdO2H
+#         Enthalpy of formation:        -247.2 kcal/mol
         -analytic 3.6324e+2 4.7938e-2 -2.4275e+4 -1.2988e+2 -3.7889e+2
 #       -Range:  0-300
 
 H2O + Gd+3 = GdOH+2 + H+
         -llnl_gamma 4.5
         log_k -7.9075
-	-delta_H 79.9855 kJ/mol # Calculated enthalpy of reaction GdOH+2
-#	Enthalpy of formation:	-213.4 kcal/mol
+          -delta_H 79.9855 kJ/mol # Calculated enthalpy of reaction GdOH+2
+#         Enthalpy of formation:        -213.4 kcal/mol
         -analytic 8.3265e+1 1.4153e-2 -6.8229e+3 -2.9301e+1 -1.0649e+2
 #       -Range:  0-300
 
 HPO4-2 + Gd+3 = GdPO4 + H+
         -llnl_gamma 3
         log_k -0.1218
-	-delta_H 0 # Not possible to calculate enthalpy of reaction GdPO4
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction GdPO4
+#         Enthalpy of formation:        -0 kcal/mol
 
 SO4-2 + Gd+3 = GdSO4+
         -llnl_gamma 4
         log_k -3.687
-	-delta_H 20.0832 kJ/mol # Calculated enthalpy of reaction GdSO4+
-#	Enthalpy of formation:	-376.8 kcal/mol
+          -delta_H 20.0832 kJ/mol # Calculated enthalpy of reaction GdSO4+
+#         Enthalpy of formation:        -376.8 kcal/mol
         -analytic 3.0783e+2 8.6798e-2 -1.1246e+4 -1.2109e+2 -1.7557e+2
 #       -Range:  0-300
 
 O_phthalate-2 + H+ = H(O_phthalate)-
         -llnl_gamma 4
         log_k 5.408
-	-delta_H 0 # Not possible to calculate enthalpy of reaction H(O_phthalate)-
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction H(O_phthalate)-
+#         Enthalpy of formation:        -0 kcal/mol
 
 2 H+ + CrO4-2 = H2CrO4
         -llnl_gamma 3
         log_k 5.175
-	-delta_H 42.8274 kJ/mol # Calculated enthalpy of reaction H2CrO4
-#	Enthalpy of formation:	-200.364 kcal/mol
+          -delta_H 42.8274 kJ/mol # Calculated enthalpy of reaction H2CrO4
+#         Enthalpy of formation:        -200.364 kcal/mol
         -analytic 4.2958e+2 1.4939e-1 -1.1474e+4 -1.7396e+2 -1.9499e+2
 #       -Range:  0-200
 
 2 H+ + 2 F- = H2F2
         -llnl_gamma 3
         log_k 6.768
-	-delta_H 0 # Not possible to calculate enthalpy of reaction H2F2
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction H2F2
+#         Enthalpy of formation:        -0 kcal/mol
 
 2 HPO4-2 + 2 H+ = H2P2O7-2 + H2O
         -llnl_gamma 4
         log_k 12.0709
-	-delta_H 19.7192 kJ/mol # Calculated enthalpy of reaction H2P2O7-2
-#	Enthalpy of formation:	-544.6 kcal/mol
+          -delta_H 19.7192 kJ/mol # Calculated enthalpy of reaction H2P2O7-2
+#         Enthalpy of formation:        -544.6 kcal/mol
         -analytic 1.4825e+2 6.7021e-2 -2.8329e+3 -5.9251e+1 -4.4248e+1
 #       -Range:  0-300
 
 3 H+ + HPO4-2 + F- = H2PO3F + H2O
         -llnl_gamma 3
         log_k 12.1047
-	-delta_H 0 # Not possible to calculate enthalpy of reaction H2PO3F
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction H2PO3F
+#         Enthalpy of formation:        -0 kcal/mol
 
 HPO4-2 + H+ = H2PO4-
         -llnl_gamma 4
         log_k 7.2054
-	-delta_H -4.20492 kJ/mol # Calculated enthalpy of reaction H2PO4-
-#	Enthalpy of formation:	-309.82 kcal/mol
+          -delta_H -4.20492 kJ/mol # Calculated enthalpy of reaction H2PO4-
+#         Enthalpy of formation:        -309.82 kcal/mol
         -analytic 8.2149e+1 3.4077e-2 -1.0431e+3 -3.297e+1 -1.6301e+1
 #       -Range:  0-300
 
@@ -4335,3030 +4335,3030 @@ HPO4-2 + H+ = H2PO4-
 HS- + H+ = H2S
         -llnl_gamma 3
         log_k 6.9877
-	-delta_H -21.5518 kJ/mol # Calculated enthalpy of reaction H2S
-#	Enthalpy of formation:	-9.001 kcal/mol
+          -delta_H -21.5518 kJ/mol # Calculated enthalpy of reaction H2S
+#         Enthalpy of formation:        -9.001 kcal/mol
         -analytic 3.9283e+1 2.8727e-2 1.3477e+3 -1.8331e+1 2.1018e+1
 #       -Range:  0-300
 
 2 H+ + SO3-2 = H2SO3
         -llnl_gamma 3
         log_k 9.2132
-	-delta_H 0 # Not possible to calculate enthalpy of reaction H2SO3
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction H2SO3
+#         Enthalpy of formation:        -0 kcal/mol
 
 2 H+ + SO4-2 = H2SO4
         -llnl_gamma 3
         log_k -1.0209
-	-delta_H 0 # Not possible to calculate enthalpy of reaction H2SO4
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction H2SO4
+#         Enthalpy of formation:        -0 kcal/mol
 
 2 H+ + Se-2 = H2Se
         -llnl_gamma 3
         log_k 18.7606
-	-delta_H 0 # Not possible to calculate enthalpy of reaction H2Se
-#	Enthalpy of formation:	19.412 kJ/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction H2Se
+#         Enthalpy of formation:        19.412 kJ/mol
         -analytic 3.6902e+2 1.2855e-1 -5.59e+3 -1.4946e+2 -9.5054e+1
 #       -Range:  0-200
 
 2 H+ + SeO3-2 = H2SeO3
         -llnl_gamma 3
         log_k 9.8589
-	-delta_H 1.7238 kJ/mol # Calculated enthalpy of reaction H2SeO3
-#	Enthalpy of formation:	-507.469 kJ/mol
+          -delta_H 1.7238 kJ/mol # Calculated enthalpy of reaction H2SeO3
+#         Enthalpy of formation:        -507.469 kJ/mol
         -analytic 2.785e+2 1.046e-1 -5.4934e+3 -1.1371e+2 -9.3383e+1
 #       -Range:  0-200
 
 2 H2O + SiO2 = H2SiO4-2 + 2 H+
         -llnl_gamma 4
         log_k -22.96
-	-delta_H 0 # Not possible to calculate enthalpy of reaction H2SiO4-2
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction H2SiO4-2
+#         Enthalpy of formation:        -0 kcal/mol
 
 2 H+ + TcO4-2 = H2TcO4
         -llnl_gamma 3
         log_k 9.0049
-	-delta_H 0 # Not possible to calculate enthalpy of reaction H2TcO4
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction H2TcO4
+#         Enthalpy of formation:        -0 kcal/mol
 
 2 H2O + VO2+ = H2VO4- + 2 H+
         -llnl_gamma 4
         log_k -7.0922
-	-delta_H 0 # Not possible to calculate enthalpy of reaction H2VO4-
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction H2VO4-
+#         Enthalpy of formation:        -0 kcal/mol
         -analytic 1.7105e+1 -1.7503e-2 -4.2671e+3 -1.891e+0 -6.6589e+1
 #       -Range:  0-300
 
 H2AsO4- + H+ = H3AsO4
         -llnl_gamma 3
         log_k 2.2492
-	-delta_H 7.17876 kJ/mol # Calculated enthalpy of reaction H3AsO4
-#	Enthalpy of formation:	-902.381 kJ/mol
+          -delta_H 7.17876 kJ/mol # Calculated enthalpy of reaction H3AsO4
+#         Enthalpy of formation:        -902.381 kJ/mol
         -analytic 1.4043e+2 4.6288e-2 -3.5868e+3 -5.656e+1 -6.0957e+1
 #       -Range:  0-200
 
 3 H+ + 2 HPO4-2 = H3P2O7- + H2O
         -llnl_gamma 4
         log_k 14.4165
-	-delta_H 21.8112 kJ/mol # Calculated enthalpy of reaction H3P2O7-
-#	Enthalpy of formation:	-544.1 kcal/mol
+          -delta_H 21.8112 kJ/mol # Calculated enthalpy of reaction H3P2O7-
+#         Enthalpy of formation:        -544.1 kcal/mol
         -analytic 2.3157e+2 1.0161e-1 -4.3723e+3 -9.405e+1 -6.8295e+1
 #       -Range:  0-300
 
 2 H+ + HPO4-2 = H3PO4
         -llnl_gamma 3
         log_k 9.3751
-	-delta_H 3.74468 kJ/mol # Calculated enthalpy of reaction H3PO4
-#	Enthalpy of formation:	-307.92 kcal/mol
+          -delta_H 3.74468 kJ/mol # Calculated enthalpy of reaction H3PO4
+#         Enthalpy of formation:        -307.92 kcal/mol
         -analytic 1.838e+2 6.732e-2 -3.7792e+3 -7.3463e+1 -5.9025e+1
 #       -Range:  0-300
 
 8 H2O + 4 SiO2 = H4(H2SiO4)4-4 + 4 H+
         -llnl_gamma 4
         log_k -35.94
-	-delta_H 0 # Not possible to calculate enthalpy of reaction H4(H2SiO4)4-4
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction H4(H2SiO4)4-4
+#         Enthalpy of formation:        -0 kcal/mol
 
 4 H+ + 2 HPO4-2 = H4P2O7 + H2O
         -llnl_gamma 3
         log_k 15.9263
-	-delta_H 29.7226 kJ/mol # Calculated enthalpy of reaction H4P2O7
-#	Enthalpy of formation:	-2268.6 kJ/mol
+          -delta_H 29.7226 kJ/mol # Calculated enthalpy of reaction H4P2O7
+#         Enthalpy of formation:        -2268.6 kJ/mol
         -analytic 6.9026e+2 2.4309e-1 -1.6165e+4 -2.7989e+2 -2.7475e+2
 #       -Range:  0-200
 
 8 H2O + 4 SiO2 = H6(H2SiO4)4-2 + 2 H+
         -llnl_gamma 4
         log_k -13.64
-	-delta_H 0 # Not possible to calculate enthalpy of reaction H6(H2SiO4)4-2
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction H6(H2SiO4)4-2
+#         Enthalpy of formation:        -0 kcal/mol
 
 2 H2O + Al+3 = HAlO2 + 3 H+
         -llnl_gamma 3
         log_k -16.4329
-	-delta_H 144.704 kJ/mol # Calculated enthalpy of reaction HAlO2
-#	Enthalpy of formation:	-230.73 kcal/mol
+          -delta_H 144.704 kJ/mol # Calculated enthalpy of reaction HAlO2
+#         Enthalpy of formation:        -230.73 kcal/mol
         -analytic 4.2012e+1 1.998e-2 -7.7847e+3 -1.547e+1 -1.2149e+2
 #       -Range:  0-300
 
 H2AsO3- + H+ = HAsO2 + H2O
         -llnl_gamma 3
         log_k 9.2792
-	-delta_H 0 # Not possible to calculate enthalpy of reaction HAsO2
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction HAsO2
+#         Enthalpy of formation:        -0 kcal/mol
         -analytic 3.129e+2 9.3052e-2 -6.5052e+3 -1.251e+2 -1.1058e+2
 #       -Range:  0-200
 
 H2AsO4- + H+ + F- = HAsO3F- + H2O
         -llnl_gamma 4
         log_k 46.1158
-	-delta_H 0 # Not possible to calculate enthalpy of reaction HAsO3F-
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction HAsO3F-
+#         Enthalpy of formation:        -0 kcal/mol
 
 H2AsO4- = HAsO4-2 + H+
         -llnl_gamma 4
         log_k -6.7583
-	-delta_H 3.22168 kJ/mol # Calculated enthalpy of reaction HAsO4-2
-#	Enthalpy of formation:	-216.62 kcal/mol
+          -delta_H 3.22168 kJ/mol # Calculated enthalpy of reaction HAsO4-2
+#         Enthalpy of formation:        -216.62 kcal/mol
         -analytic -8.4546e+1 -3.463e-2 1.1829e+3 3.3997e+1 1.8483e+1
 #       -Range:  0-300
 
 3 H+ + 2 HS- + H2AsO3- = HAsS2 + 3 H2O
         -llnl_gamma 3
         log_k 30.4803
-	-delta_H 0 # Not possible to calculate enthalpy of reaction HAsS2
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction HAsS2
+#         Enthalpy of formation:        -0 kcal/mol
 
 H+ + BrO- = HBrO
         -llnl_gamma 3
         log_k 8.3889
-	-delta_H 0 # Not possible to calculate enthalpy of reaction HBrO
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction HBrO
+#         Enthalpy of formation:        -0 kcal/mol
 
 H+ + Cyanide- = HCyanide
         -llnl_gamma 3
         log_k 9.2359
-	-delta_H -43.5136 kJ/mol # Calculated enthalpy of reaction HCyanide
-#	Enthalpy of formation:	25.6 kcal/mol
+          -delta_H -43.5136 kJ/mol # Calculated enthalpy of reaction HCyanide
+#         Enthalpy of formation:        25.6 kcal/mol
         -analytic 1.0536e+1 2.3105e-2 3.3038e+3 -7.7786e+0 5.155e+1
 #       -Range:  0-300
 
 H+ + Cl- = HCl
         -llnl_gamma 3
         log_k -0.67
-	-delta_H 0 # Not possible to calculate enthalpy of reaction HCl
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction HCl
+#         Enthalpy of formation:        -0 kcal/mol
         -analytic 4.1893e+2 1.1103e-1 -1.1784e+4 -1.6697e+2 -1.84e+2
 #       -Range:  0-300
 
 H+ + ClO- = HClO
         -llnl_gamma 3
         log_k 7.5692
-	-delta_H 0 # Not possible to calculate enthalpy of reaction HClO
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction HClO
+#         Enthalpy of formation:        -0 kcal/mol
 
 H+ + ClO2- = HClO2
         -llnl_gamma 3
         log_k 3.1698
-	-delta_H 0 # Not possible to calculate enthalpy of reaction HClO2
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction HClO2
+#         Enthalpy of formation:        -0 kcal/mol
 
 2 H2O + Co+2 = HCoO2- + 3 H+
         -llnl_gamma 4
         log_k -21.243
-	-delta_H 0 # Not possible to calculate enthalpy of reaction HCoO2-
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction HCoO2-
+#         Enthalpy of formation:        -0 kcal/mol
 
 H+ + CrO4-2 = HCrO4-
         -llnl_gamma 4
         log_k 6.4944
-	-delta_H 2.9288 kJ/mol # Calculated enthalpy of reaction HCrO4-
-#	Enthalpy of formation:	-209.9 kcal/mol
+          -delta_H 2.9288 kJ/mol # Calculated enthalpy of reaction HCrO4-
+#         Enthalpy of formation:        -209.9 kcal/mol
         -analytic 4.4944e+1 3.274e-2 1.84e+2 -1.9722e+1 2.8578e+0
 #       -Range:  0-300
 
 H+ + F- = HF
         -llnl_gamma 3
         log_k 3.1681
-	-delta_H 13.87 kJ/mol # Calculated enthalpy of reaction HF
-#	Enthalpy of formation:	-76.835 kcal/mol
+          -delta_H 13.87 kJ/mol # Calculated enthalpy of reaction HF
+#         Enthalpy of formation:        -76.835 kcal/mol
         -analytic 8.6626e+1 3.2861e-2 -2.3026e+3 -3.4559e+1 -3.5956e+1
 #       -Range:  0-300
 
 2 F- + H+ = HF2-
         -llnl_gamma 4
         log_k 2.5509
-	-delta_H 20.7526 kJ/mol # Calculated enthalpy of reaction HF2-
-#	Enthalpy of formation:	-155.34 kcal/mol
+          -delta_H 20.7526 kJ/mol # Calculated enthalpy of reaction HF2-
+#         Enthalpy of formation:        -155.34 kcal/mol
         -analytic 1.4359e+2 4.0866e-2 -4.6776e+3 -5.5574e+1 -7.3032e+1
 #       -Range:  0-300
 
 IO3- + H+ = HIO3
         -llnl_gamma 3
         log_k 0.4915
-	-delta_H 0 # Not possible to calculate enthalpy of reaction HIO3
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction HIO3
+#         Enthalpy of formation:        -0 kcal/mol
 
 N3- + H+ = HN3
         -llnl_gamma 3
         log_k 4.7001
-	-delta_H -15 kJ/mol # Calculated enthalpy of reaction HN3
-#	Enthalpy of formation:	260.14 kJ/mol
+          -delta_H -15 kJ/mol # Calculated enthalpy of reaction HN3
+#         Enthalpy of formation:        260.14 kJ/mol
         -analytic 6.9976e+1 2.4359e-2 -7.1947e+2 -2.8339e+1 -1.2242e+1
 #       -Range:  0-200
 
 NO2- + H+ = HNO2
         -llnl_gamma 3
         log_k 3.2206
-	-delta_H -14.782 kJ/mol # Calculated enthalpy of reaction HNO2
-#	Enthalpy of formation:	-119.382 kJ/mol
+          -delta_H -14.782 kJ/mol # Calculated enthalpy of reaction HNO2
+#         Enthalpy of formation:        -119.382 kJ/mol
         -analytic 1.9653e+0 -1.1603e-4 0e+0 0e+0 1.1569e+5
 #       -Range:  0-200
 
 NO3- + H+ = HNO3
         -llnl_gamma 3
         log_k -1.3025
-	-delta_H 16.8155 kJ/mol # Calculated enthalpy of reaction HNO3
-#	Enthalpy of formation:	-45.41 kcal/mol
+          -delta_H 16.8155 kJ/mol # Calculated enthalpy of reaction HNO3
+#         Enthalpy of formation:        -45.41 kcal/mol
         -analytic 9.9744e+1 3.4866e-2 -3.0975e+3 -4.083e+1 -4.8363e+1
 #       -Range:  0-300
 
 2 HPO4-2 + H+ = HP2O7-3 + H2O
         -llnl_gamma 4
         log_k 5.4498
-	-delta_H 23.3326 kJ/mol # Calculated enthalpy of reaction HP2O7-3
-#	Enthalpy of formation:	-2274.99 kJ/mol
+          -delta_H 23.3326 kJ/mol # Calculated enthalpy of reaction HP2O7-3
+#         Enthalpy of formation:        -2274.99 kJ/mol
         -analytic 3.9159e+2 1.5438e-1 -8.7071e+3 -1.6283e+2 -1.3598e+2
 #       -Range:  0-300
 
 2 H+ + HPO4-2 + F- = HPO3F- + H2O
         -llnl_gamma 4
         log_k 11.2988
-	-delta_H 0 # Not possible to calculate enthalpy of reaction HPO3F-
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction HPO3F-
+#         Enthalpy of formation:        -0 kcal/mol
 
 RuO4 + H2O = HRuO5- + H+
         -llnl_gamma 4
         log_k -11.5244
-	-delta_H 0 # Not possible to calculate enthalpy of reaction HRuO5-
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction HRuO5-
+#         Enthalpy of formation:        -0 kcal/mol
 
 H+ + S2O3-2 = HS2O3-
         -llnl_gamma 4
         log_k 1.0139
-	-delta_H 0 # Not possible to calculate enthalpy of reaction HS2O3-
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction HS2O3-
+#         Enthalpy of formation:        -0 kcal/mol
 
 SO3-2 + H+ = HSO3-
         -llnl_gamma 4
         log_k 7.2054
-	-delta_H 9.33032 kJ/mol # Calculated enthalpy of reaction HSO3-
-#	Enthalpy of formation:	-149.67 kcal/mol
+          -delta_H 9.33032 kJ/mol # Calculated enthalpy of reaction HSO3-
+#         Enthalpy of formation:        -149.67 kcal/mol
         -analytic 5.5899e+1 3.3623e-2 -5.012e+2 -2.304e+1 -7.8373e+0
 #       -Range:  0-300
 
 SO4-2 + H+ = HSO4-
         -llnl_gamma 4
         log_k 1.9791
-	-delta_H 20.5016 kJ/mol # Calculated enthalpy of reaction HSO4-
-#	Enthalpy of formation:	-212.5 kcal/mol
+          -delta_H 20.5016 kJ/mol # Calculated enthalpy of reaction HSO4-
+#         Enthalpy of formation:        -212.5 kcal/mol
         -analytic 4.9619e+1 3.0368e-2 -1.1558e+3 -2.1335e+1 -1.8051e+1
 #       -Range:  0-300
 
 4 HS- + 3 H+ + 2 Sb(OH)3 = HSb2S4- + 6 H2O
         -llnl_gamma 4
         log_k 50.61
-	-delta_H 0 # Not possible to calculate enthalpy of reaction HSb2S4-
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction HSb2S4-
+#         Enthalpy of formation:        -0 kcal/mol
         -analytic 1.754e+2 8.2177e-2 1.0786e+4 -7.4874e+1 1.6826e+2
 #       -Range:  0-300
 
 SeO3-2 + H+ = HSeO3-
         -llnl_gamma 4
         log_k 7.2861
-	-delta_H -5.35552 kJ/mol # Calculated enthalpy of reaction HSeO3-
-#	Enthalpy of formation:	-122.98 kcal/mol
+          -delta_H -5.35552 kJ/mol # Calculated enthalpy of reaction HSeO3-
+#         Enthalpy of formation:        -122.98 kcal/mol
         -analytic 5.0427e+1 3.225e-2 2.9603e+2 -2.1711e+1 4.6044e+0
 #       -Range:  0-300
 
 SeO4-2 + H+ = HSeO4-
         -llnl_gamma 4
         log_k 1.9058
-	-delta_H 17.5728 kJ/mol # Calculated enthalpy of reaction HSeO4-
-#	Enthalpy of formation:	-139 kcal/mol
+          -delta_H 17.5728 kJ/mol # Calculated enthalpy of reaction HSeO4-
+#         Enthalpy of formation:        -139 kcal/mol
         -analytic 1.416e+2 3.9801e-2 -4.5392e+3 -5.5088e+1 -7.0872e+1
 #       -Range:  0-300
 
 SiO2 + H2O = HSiO3- + H+
         -llnl_gamma 4
         log_k -9.9525
-	-delta_H 25.991 kJ/mol # Calculated enthalpy of reaction HSiO3-
-#	Enthalpy of formation:	-271.88 kcal/mol
+          -delta_H 25.991 kJ/mol # Calculated enthalpy of reaction HSiO3-
+#         Enthalpy of formation:        -271.88 kcal/mol
         -analytic 6.4211e+1 -2.4872e-2 -1.2707e+4 -1.4681e+1 1.0853e+6
 #       -Range:  0-300
 
 TcO4-2 + H+ = HTcO4-
         -llnl_gamma 4
         log_k 8.7071
-	-delta_H 0 # Not possible to calculate enthalpy of reaction HTcO4-
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction HTcO4-
+#         Enthalpy of formation:        -0 kcal/mol
 
 2 H2O + VO2+ = HVO4-2 + 3 H+
         -llnl_gamma 4
         log_k -15.1553
-	-delta_H 0 # Not possible to calculate enthalpy of reaction HVO4-2
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction HVO4-2
+#         Enthalpy of formation:        -0 kcal/mol
         -analytic -7.066e+1 -5.2457e-2 -3.538e+3 3.3534e+1 -5.5186e+1
 #       -Range:  0-300
 
 5 H2O + Hf+4 = Hf(OH)5- + 5 H+
         -llnl_gamma 4
         log_k -17.1754
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Hf(OH)5-
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Hf(OH)5-
+#         Enthalpy of formation:        -0 kcal/mol
 
 Hf+4 + H2O = HfOH+3 + H+
         -llnl_gamma 5
         log_k -0.2951
-	-delta_H 0 # Not possible to calculate enthalpy of reaction HfOH+3
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction HfOH+3
+#         Enthalpy of formation:        -0 kcal/mol
 
 2 HAcetate + Hg+2 = Hg(Acetate)2 + 2 H+
         -llnl_gamma 3
         log_k -2.6242
-	-delta_H -30.334 kJ/mol # Calculated enthalpy of reaction Hg(Acetate)2
-#	Enthalpy of formation:	-198.78 kcal/mol
+          -delta_H -30.334 kJ/mol # Calculated enthalpy of reaction Hg(Acetate)2
+#         Enthalpy of formation:        -198.78 kcal/mol
         -analytic -2.1959e+1 2.7774e-3 -3.25e+3 7.7351e+0 9.1508e+5
 #       -Range:  0-300
 
 3 HAcetate + Hg+2 = Hg(Acetate)3- + 3 H+
         -llnl_gamma 4
         log_k -4.3247
-	-delta_H -59.7057 kJ/mol # Calculated enthalpy of reaction Hg(Acetate)3-
-#	Enthalpy of formation:	-321.9 kcal/mol
+          -delta_H -59.7057 kJ/mol # Calculated enthalpy of reaction Hg(Acetate)3-
+#         Enthalpy of formation:        -321.9 kcal/mol
         -analytic 2.1656e+1 -2.0392e-3 -1.2866e+4 -3.2932e+0 2.3073e+6
 #       -Range:  0-300
 
 Hg+2 + HAcetate = HgAcetate+ + H+
         -llnl_gamma 4
         log_k -0.4691
-	-delta_H -16.5686 kJ/mol # Calculated enthalpy of reaction HgAcetate+
-#	Enthalpy of formation:	-79.39 kcal/mol
+          -delta_H -16.5686 kJ/mol # Calculated enthalpy of reaction HgAcetate+
+#         Enthalpy of formation:        -79.39 kcal/mol
         -analytic -1.6355e+1 1.9446e-3 -2.6676e+2 5.1978e+0 2.9805e+5
 #       -Range:  0-300
 
 2 HAcetate + Ho+3 = Ho(Acetate)2+ + 2 H+
         -llnl_gamma 4
         log_k -4.9844
-	-delta_H -28.1583 kJ/mol # Calculated enthalpy of reaction Ho(Acetate)2+
-#	Enthalpy of formation:	-407.93 kcal/mol
+          -delta_H -28.1583 kJ/mol # Calculated enthalpy of reaction Ho(Acetate)2+
+#         Enthalpy of formation:        -407.93 kcal/mol
         -analytic -2.7925e+1 2.5599e-3 -1.4779e+3 8.0785e+0 6.3736e+5
 #       -Range:  0-300
 
 3 HAcetate + Ho+3 = Ho(Acetate)3 + 3 H+
         -llnl_gamma 3
         log_k -8.3783
-	-delta_H -47.5721 kJ/mol # Calculated enthalpy of reaction Ho(Acetate)3
-#	Enthalpy of formation:	-528.67 kcal/mol
+          -delta_H -47.5721 kJ/mol # Calculated enthalpy of reaction Ho(Acetate)3
+#         Enthalpy of formation:        -528.67 kcal/mol
         -analytic -6.5547e+1 -1.1963e-4 -1.8887e+2 1.9796e+1 7.9041e+5
 #       -Range:  0-300
 
 2 HCO3- + Ho+3 = Ho(CO3)2- + 2 H+
         -llnl_gamma 4
         log_k -7.3576
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Ho(CO3)2-
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Ho(CO3)2-
+#         Enthalpy of formation:        -0 kcal/mol
 
 2 HPO4-2 + Ho+3 = Ho(HPO4)2-
         -llnl_gamma 4
         log_k 9.9
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Ho(HPO4)2-
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Ho(HPO4)2-
+#         Enthalpy of formation:        -0 kcal/mol
 
 2 HPO4-2 + Ho+3 = Ho(PO4)2-3 + 2 H+
         -llnl_gamma 4
         log_k -3.3437
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Ho(PO4)2-3
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Ho(PO4)2-3
+#         Enthalpy of formation:        -0 kcal/mol
 
 2 SO4-2 + Ho+3 = Ho(SO4)2-
         -llnl_gamma 4
         log_k 4.9
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Ho(SO4)2-
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Ho(SO4)2-
+#         Enthalpy of formation:        -0 kcal/mol
 
 Ho+3 + HAcetate = HoAcetate+2 + H+
         -llnl_gamma 4.5
         log_k -2.1184
-	-delta_H -14.3093 kJ/mol # Calculated enthalpy of reaction HoAcetate+2
-#	Enthalpy of formation:	-288.52 kcal/mol
+          -delta_H -14.3093 kJ/mol # Calculated enthalpy of reaction HoAcetate+2
+#         Enthalpy of formation:        -288.52 kcal/mol
         -analytic -1.8265e+1 1.0753e-3 -6.0695e+2 5.7211e+0 3.3055e+5
 #       -Range:  0-300
 
 Ho+3 + HCO3- = HoCO3+ + H+
         -llnl_gamma 4
         log_k -2.2591
-	-delta_H 89.1108 kJ/mol # Calculated enthalpy of reaction HoCO3+
-#	Enthalpy of formation:	-312.6 kcal/mol
+          -delta_H 89.1108 kJ/mol # Calculated enthalpy of reaction HoCO3+
+#         Enthalpy of formation:        -312.6 kcal/mol
         -analytic 2.3773e+2 5.4448e-2 -6.9916e+3 -9.4063e+1 -1.0917e+2
 #       -Range:  0-300
 
 Ho+3 + Cl- = HoCl+2
         -llnl_gamma 4.5
         log_k 0.2353
-	-delta_H 13.9453 kJ/mol # Calculated enthalpy of reaction HoCl+2
-#	Enthalpy of formation:	-205.6 kcal/mol
+          -delta_H 13.9453 kJ/mol # Calculated enthalpy of reaction HoCl+2
+#         Enthalpy of formation:        -205.6 kcal/mol
         -analytic 7.3746e+1 3.7733e-2 -1.5627e+3 -3.2126e+1 -2.4407e+1
 #       -Range:  0-300
 
 2 Cl- + Ho+3 = HoCl2+
         -llnl_gamma 4
         log_k -0.0425
-	-delta_H 17.8489 kJ/mol # Calculated enthalpy of reaction HoCl2+
-#	Enthalpy of formation:	-244.6 kcal/mol
+          -delta_H 17.8489 kJ/mol # Calculated enthalpy of reaction HoCl2+
+#         Enthalpy of formation:        -244.6 kcal/mol
         -analytic 1.9928e+2 7.9025e-2 -4.7775e+3 -8.3582e+1 -7.4607e+1
 #       -Range:  0-300
 
 3 Cl- + Ho+3 = HoCl3
         -llnl_gamma 3
         log_k -0.4669
-	-delta_H 10.0374 kJ/mol # Calculated enthalpy of reaction HoCl3
-#	Enthalpy of formation:	-286.4 kcal/mol
+          -delta_H 10.0374 kJ/mol # Calculated enthalpy of reaction HoCl3
+#         Enthalpy of formation:        -286.4 kcal/mol
         -analytic 3.8608e+2 1.2638e-1 -9.8339e+3 -1.5809e+2 -1.5356e+2
 #       -Range:  0-300
 
 4 Cl- + Ho+3 = HoCl4-
         -llnl_gamma 4
         log_k -0.8913
-	-delta_H -12.4181 kJ/mol # Calculated enthalpy of reaction HoCl4-
-#	Enthalpy of formation:	-331.7 kcal/mol
+          -delta_H -12.4181 kJ/mol # Calculated enthalpy of reaction HoCl4-
+#         Enthalpy of formation:        -331.7 kcal/mol
         -analytic 4.2179e+2 1.2576e-1 -1.0495e+4 -1.7172e+2 -1.6388e+2
 #       -Range:  0-300
 
 Ho+3 + F- = HoF+2
         -llnl_gamma 4.5
         log_k 4.7352
-	-delta_H 22.3844 kJ/mol # Calculated enthalpy of reaction HoF+2
-#	Enthalpy of formation:	-243.8 kcal/mol
+          -delta_H 22.3844 kJ/mol # Calculated enthalpy of reaction HoF+2
+#         Enthalpy of formation:        -243.8 kcal/mol
         -analytic 9.5294e+1 4.1702e-2 -2.446e+3 -3.8296e+1 -3.8195e+1
 #       -Range:  0-300
 
 2 F- + Ho+3 = HoF2+
         -llnl_gamma 4
         log_k 8.2976
-	-delta_H 11.7152 kJ/mol # Calculated enthalpy of reaction HoF2+
-#	Enthalpy of formation:	-326.5 kcal/mol
+          -delta_H 11.7152 kJ/mol # Calculated enthalpy of reaction HoF2+
+#         Enthalpy of formation:        -326.5 kcal/mol
         -analytic 2.233e+2 8.3497e-2 -4.9105e+3 -9.0272e+1 -7.669e+1
 #       -Range:  0-300
 
 3 F- + Ho+3 = HoF3
         -llnl_gamma 3
         log_k 10.9071
-	-delta_H -12.7612 kJ/mol # Calculated enthalpy of reaction HoF3
-#	Enthalpy of formation:	-412.5 kcal/mol
+          -delta_H -12.7612 kJ/mol # Calculated enthalpy of reaction HoF3
+#         Enthalpy of formation:        -412.5 kcal/mol
         -analytic 4.1587e+2 1.3308e-1 -9.2193e+3 -1.6717e+2 -1.4398e+2
 #       -Range:  0-300
 
 4 F- + Ho+3 = HoF4-
         -llnl_gamma 4
         log_k 13.0035
-	-delta_H -57.7392 kJ/mol # Calculated enthalpy of reaction HoF4-
-#	Enthalpy of formation:	-503.4 kcal/mol
+          -delta_H -57.7392 kJ/mol # Calculated enthalpy of reaction HoF4-
+#         Enthalpy of formation:        -503.4 kcal/mol
         -analytic 4.4575e+2 1.3182e-1 -8.5485e+3 -1.7916e+2 -1.3352e+2
 #       -Range:  0-300
 
 Ho+3 + HPO4-2 + H+ = HoH2PO4+2
         -llnl_gamma 4.5
         log_k 9.4484
-	-delta_H -17.9284 kJ/mol # Calculated enthalpy of reaction HoH2PO4+2
-#	Enthalpy of formation:	-482.1 kcal/mol
+          -delta_H -17.9284 kJ/mol # Calculated enthalpy of reaction HoH2PO4+2
+#         Enthalpy of formation:        -482.1 kcal/mol
         -analytic 1.0273e+2 6.3161e-2 5.516e+2 -4.6035e+1 8.5766e+0
 #       -Range:  0-300
 
 Ho+3 + HCO3- = HoHCO3+2
         -llnl_gamma 4.5
         log_k 1.6991
-	-delta_H 7.52283 kJ/mol # Calculated enthalpy of reaction HoHCO3+2
-#	Enthalpy of formation:	-332.1 kcal/mol
+          -delta_H 7.52283 kJ/mol # Calculated enthalpy of reaction HoHCO3+2
+#         Enthalpy of formation:        -332.1 kcal/mol
         -analytic 3.342e+1 3.1394e-2 1.9804e+2 -1.6859e+1 3.0801e+0
 #       -Range:  0-300
 
 Ho+3 + HPO4-2 = HoHPO4+
         -llnl_gamma 4
         log_k 5.8
-	-delta_H 0 # Not possible to calculate enthalpy of reaction HoHPO4+
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction HoHPO4+
+#         Enthalpy of formation:        -0 kcal/mol
 
 NO3- + Ho+3 = HoNO3+2
         -llnl_gamma 4.5
         log_k 0.2148
-	-delta_H -30.0035 kJ/mol # Calculated enthalpy of reaction HoNO3+2
-#	Enthalpy of formation:	-225.6 kcal/mol
+          -delta_H -30.0035 kJ/mol # Calculated enthalpy of reaction HoNO3+2
+#         Enthalpy of formation:        -225.6 kcal/mol
         -analytic 1.1069e+1 2.5142e-2 2.3943e+3 -1.065e+1 3.7358e+1
 #       -Range:  0-300
 
 Ho+3 + H2O = HoO+ + 2 H+
         -llnl_gamma 4
         log_k -16.0438
-	-delta_H 108.437 kJ/mol # Calculated enthalpy of reaction HoO+
-#	Enthalpy of formation:	-211.4 kcal/mol
+          -delta_H 108.437 kJ/mol # Calculated enthalpy of reaction HoO+
+#         Enthalpy of formation:        -211.4 kcal/mol
         -analytic 1.9152e+2 3.0627e-2 -1.3817e+4 -6.8846e+1 -2.1565e+2
 #       -Range:  0-300
 
 2 H2O + Ho+3 = HoO2- + 4 H+
         -llnl_gamma 4
         log_k -33.4804
-	-delta_H 274.613 kJ/mol # Calculated enthalpy of reaction HoO2-
-#	Enthalpy of formation:	-240 kcal/mol
+          -delta_H 274.613 kJ/mol # Calculated enthalpy of reaction HoO2-
+#         Enthalpy of formation:        -240 kcal/mol
         -analytic 1.7987e+2 1.2731e-2 -2.0007e+4 -6.0642e+1 -3.1224e+2
 #       -Range:  0-300
 
 2 H2O + Ho+3 = HoO2H + 3 H+
         -llnl_gamma 3
         log_k -24.5377
-	-delta_H 216.873 kJ/mol # Calculated enthalpy of reaction HoO2H
-#	Enthalpy of formation:	-253.8 kcal/mol
+          -delta_H 216.873 kJ/mol # Calculated enthalpy of reaction HoO2H
+#         Enthalpy of formation:        -253.8 kcal/mol
         -analytic 3.3877e+2 4.6282e-2 -2.2925e+4 -1.2133e+2 -3.5782e+2
 #       -Range:  0-300
 
 Ho+3 + H2O = HoOH+2 + H+
         -llnl_gamma 4.5
         log_k -7.7609
-	-delta_H 76.6383 kJ/mol # Calculated enthalpy of reaction HoOH+2
-#	Enthalpy of formation:	-219 kcal/mol
+          -delta_H 76.6383 kJ/mol # Calculated enthalpy of reaction HoOH+2
+#         Enthalpy of formation:        -219 kcal/mol
         -analytic 7.1326e+1 1.2657e-2 -6.2461e+3 -2.5018e+1 -9.7485e+1
 #       -Range:  0-300
 
 Ho+3 + HPO4-2 = HoPO4 + H+
         -llnl_gamma 3
         log_k 0.2782
-	-delta_H 0 # Not possible to calculate enthalpy of reaction HoPO4
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction HoPO4
+#         Enthalpy of formation:        -0 kcal/mol
 
 SO4-2 + Ho+3 = HoSO4+
         -llnl_gamma 4
         log_k 3.5697
-	-delta_H 20.5016 kJ/mol # Calculated enthalpy of reaction HoSO4+
-#	Enthalpy of formation:	-381.5 kcal/mol
+          -delta_H 20.5016 kJ/mol # Calculated enthalpy of reaction HoSO4+
+#         Enthalpy of formation:        -381.5 kcal/mol
         -analytic 3.0709e+2 8.6579e-2 -9.0693e+3 -1.2078e+2 -1.4161e+2
 #       -Range:  0-300
 
 2 HAcetate + K+ = K(Acetate)2- + 2 H+
         -llnl_gamma 4
         log_k -10.2914
-	-delta_H -1.79912 kJ/mol # Calculated enthalpy of reaction K(Acetate)2-
-#	Enthalpy of formation:	-292.9 kcal/mol
+          -delta_H -1.79912 kJ/mol # Calculated enthalpy of reaction K(Acetate)2-
+#         Enthalpy of formation:        -292.9 kcal/mol
         -analytic -2.3036e+2 -4.6369e-2 7.0305e+3 8.4997e+1 1.0977e+2
 #       -Range:  0-300
 
 K+ + Br- = KBr
         -llnl_gamma 3
         log_k -1.7372
-	-delta_H 12.5102 kJ/mol # Calculated enthalpy of reaction KBr
-#	Enthalpy of formation:	-86.32 kcal/mol
+          -delta_H 12.5102 kJ/mol # Calculated enthalpy of reaction KBr
+#         Enthalpy of formation:        -86.32 kcal/mol
         -analytic 1.132e+2 3.4227e-2 -3.6401e+3 -4.5633e+1 -5.6833e+1
 #       -Range:  0-300
 
 K+ + HAcetate = KAcetate + H+
         -llnl_gamma 3
         log_k -5.0211
-	-delta_H 4.8116 kJ/mol # Calculated enthalpy of reaction KAcetate
-#	Enthalpy of formation:	-175.22 kcal/mol
+          -delta_H 4.8116 kJ/mol # Calculated enthalpy of reaction KAcetate
+#         Enthalpy of formation:        -175.22 kcal/mol
         -analytic -2.6676e-1 -3.2675e-3 -1.7143e+3 -7.1907e-3 1.7726e+5
 #       -Range:  0-300
 
 K+ + Cl- = KCl
         -llnl_gamma 3
         log_k -1.4946
-	-delta_H 14.1963 kJ/mol # Calculated enthalpy of reaction KCl
-#	Enthalpy of formation:	-96.81 kcal/mol
+          -delta_H 14.1963 kJ/mol # Calculated enthalpy of reaction KCl
+#         Enthalpy of formation:        -96.81 kcal/mol
         -analytic 1.365e+2 3.8405e-2 -4.4014e+3 -5.4421e+1 -6.8721e+1
 #       -Range:  0-300
 
 K+ + HPO4-2 = KHPO4-
         -llnl_gamma 4
         log_k 0.78
-	-delta_H 0 # Not possible to calculate enthalpy of reaction KHPO4-
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction KHPO4-
+#         Enthalpy of formation:        -0 kcal/mol
 
 SO4-2 + K+ + H+ = KHSO4
         -llnl_gamma 3
         log_k 0.8136
-	-delta_H 29.8319 kJ/mol # Calculated enthalpy of reaction KHSO4
-#	Enthalpy of formation:	-270.54 kcal/mol
+          -delta_H 29.8319 kJ/mol # Calculated enthalpy of reaction KHSO4
+#         Enthalpy of formation:        -270.54 kcal/mol
         -analytic 1.262e+2 5.7349e-2 -3.367e+3 -5.3003e+1 -5.2576e+1
 #       -Range:  0-300
 
 K+ + I- = KI
         -llnl_gamma 3
         log_k -1.598
-	-delta_H 9.16296 kJ/mol # Calculated enthalpy of reaction KI
-#	Enthalpy of formation:	-71.68 kcal/mol
+          -delta_H 9.16296 kJ/mol # Calculated enthalpy of reaction KI
+#         Enthalpy of formation:        -71.68 kcal/mol
         -analytic 1.0816e+2 3.3683e-2 -3.2143e+3 -4.4054e+1 -5.0187e+1
 #       -Range:  0-300
 
 K+ + H2O = KOH + H+
         -llnl_gamma 3
         log_k -14.46
-	-delta_H 0 # Not possible to calculate enthalpy of reaction KOH
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction KOH
+#         Enthalpy of formation:        -0 kcal/mol
 
 2 HPO4-2 + K+ = KP2O7-3 + H2O
         -llnl_gamma 4
         log_k -1.4286
-	-delta_H 34.1393 kJ/mol # Calculated enthalpy of reaction KP2O7-3
-#	Enthalpy of formation:	-2516.36 kJ/mol
+          -delta_H 34.1393 kJ/mol # Calculated enthalpy of reaction KP2O7-3
+#         Enthalpy of formation:        -2516.36 kJ/mol
         -analytic 4.193e+2 1.4676e-1 -1.1169e+4 -1.7255e+2 -1.7441e+2
 #       -Range:  0-300
 
 SO4-2 + K+ = KSO4-
         -llnl_gamma 4
         log_k 0.8796
-	-delta_H 2.88696 kJ/mol # Calculated enthalpy of reaction KSO4-
-#	Enthalpy of formation:	-276.98 kcal/mol
+          -delta_H 2.88696 kJ/mol # Calculated enthalpy of reaction KSO4-
+#         Enthalpy of formation:        -276.98 kcal/mol
         -analytic 9.9073e+1 3.7817e-2 -2.1628e+3 -4.1297e+1 -3.3779e+1
 #       -Range:  0-300
 
 2 HAcetate + La+3 = La(Acetate)2+ + 2 H+
         -llnl_gamma 4
         log_k -5.3949
-	-delta_H -23.1375 kJ/mol # Calculated enthalpy of reaction La(Acetate)2+
-#	Enthalpy of formation:	-407.33 kcal/mol
+          -delta_H -23.1375 kJ/mol # Calculated enthalpy of reaction La(Acetate)2+
+#         Enthalpy of formation:        -407.33 kcal/mol
         -analytic -1.2805e+1 2.8482e-3 -2.2521e+3 2.9108e+0 6.1659e+5
 #       -Range:  0-300
 
 3 HAcetate + La+3 = La(Acetate)3 + 3 H+
         -llnl_gamma 3
         log_k -8.5982
-	-delta_H -41.9237 kJ/mol # Calculated enthalpy of reaction La(Acetate)3
-#	Enthalpy of formation:	-527.92 kcal/mol
+          -delta_H -41.9237 kJ/mol # Calculated enthalpy of reaction La(Acetate)3
+#         Enthalpy of formation:        -527.92 kcal/mol
         -analytic -3.3456e+1 1.2371e-3 -1.5978e+3 8.6343e+0 7.5717e+5
 #       -Range:  0-300
 
 2 HCO3- + La+3 = La(CO3)2- + 2 H+
         -llnl_gamma 4
         log_k -8.8576
-	-delta_H 0 # Not possible to calculate enthalpy of reaction La(CO3)2-
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction La(CO3)2-
+#         Enthalpy of formation:        -0 kcal/mol
 
 2 HPO4-2 + La+3 = La(HPO4)2-
         -llnl_gamma 4
         log_k 8.4
-	-delta_H 0 # Not possible to calculate enthalpy of reaction La(HPO4)2-
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction La(HPO4)2-
+#         Enthalpy of formation:        -0 kcal/mol
 
 2 HPO4-2 + La+3 = La(PO4)2-3 + 2 H+
         -llnl_gamma 4
         log_k -7.0437
-	-delta_H 0 # Not possible to calculate enthalpy of reaction La(PO4)2-3
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction La(PO4)2-3
+#         Enthalpy of formation:        -0 kcal/mol
 
 2 SO4-2 + La+3 = La(SO4)2-
         -llnl_gamma 4
         log_k 5.1
-	-delta_H 0 # Not possible to calculate enthalpy of reaction La(SO4)2-
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction La(SO4)2-
+#         Enthalpy of formation:        -0 kcal/mol
 
 2 La+3 + 2 H2O = La2(OH)2+4 + 2 H+
         -llnl_gamma 5.5
         log_k -22.9902
-	-delta_H 0 # Not possible to calculate enthalpy of reaction La2(OH)2+4
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction La2(OH)2+4
+#         Enthalpy of formation:        -0 kcal/mol
 
 9 H2O + 5 La+3 = La5(OH)9+6 + 9 H+
         -llnl_gamma 6
         log_k -71.1557
-	-delta_H 0 # Not possible to calculate enthalpy of reaction La5(OH)9+6
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction La5(OH)9+6
+#         Enthalpy of formation:        -0 kcal/mol
 
 La+3 + HAcetate = LaAcetate+2 + H+
         -llnl_gamma 4.5
         log_k -2.2063
-	-delta_H -12.5938 kJ/mol # Calculated enthalpy of reaction LaAcetate+2
-#	Enthalpy of formation:	-288.71 kcal/mol
+          -delta_H -12.5938 kJ/mol # Calculated enthalpy of reaction LaAcetate+2
+#         Enthalpy of formation:        -288.71 kcal/mol
         -analytic -1.0803e+1 8.5239e-4 -1.1143e+3 3.3273e+0 3.4305e+5
 #       -Range:  0-300
 
 La+3 + HCO3- = LaCO3+ + H+
         -llnl_gamma 4
         log_k -3.212
-	-delta_H 89.5292 kJ/mol # Calculated enthalpy of reaction LaCO3+
-#	Enthalpy of formation:	-313.1 kcal/mol
+          -delta_H 89.5292 kJ/mol # Calculated enthalpy of reaction LaCO3+
+#         Enthalpy of formation:        -313.1 kcal/mol
         -analytic 2.3046e+2 5.2419e-2 -7.1063e+3 -9.1109e+1 -1.1095e+2
 #       -Range:  0-300
 
 La+3 + Cl- = LaCl+2
         -llnl_gamma 4.5
         log_k 0.3086
-	-delta_H 14.3637 kJ/mol # Calculated enthalpy of reaction LaCl+2
-#	Enthalpy of formation:	-206.1 kcal/mol
+          -delta_H 14.3637 kJ/mol # Calculated enthalpy of reaction LaCl+2
+#         Enthalpy of formation:        -206.1 kcal/mol
         -analytic 7.5802e+1 3.6641e-2 -1.7234e+3 -3.2578e+1 -2.6914e+1
 #       -Range:  0-300
 
 2 Cl- + La+3 = LaCl2+
         -llnl_gamma 4
         log_k -0.0425
-	-delta_H 19.1041 kJ/mol # Calculated enthalpy of reaction LaCl2+
-#	Enthalpy of formation:	-244.9 kcal/mol
+          -delta_H 19.1041 kJ/mol # Calculated enthalpy of reaction LaCl2+
+#         Enthalpy of formation:        -244.9 kcal/mol
         -analytic 2.1632e+2 7.9274e-2 -5.5883e+3 -8.94e+1 -8.7264e+1
 #       -Range:  0-300
 
 3 Cl- + La+3 = LaCl3
         -llnl_gamma 3
         log_k -0.3936
-	-delta_H 12.5478 kJ/mol # Calculated enthalpy of reaction LaCl3
-#	Enthalpy of formation:	-286.4 kcal/mol
+          -delta_H 12.5478 kJ/mol # Calculated enthalpy of reaction LaCl3
+#         Enthalpy of formation:        -286.4 kcal/mol
         -analytic 4.221e+2 1.2792e-1 -1.1444e+4 -1.7062e+2 -1.7869e+2
 #       -Range:  0-300
 
 4 Cl- + La+3 = LaCl4-
         -llnl_gamma 4
         log_k -0.818
-	-delta_H -7.81571 kJ/mol # Calculated enthalpy of reaction LaCl4-
-#	Enthalpy of formation:	-331.2 kcal/mol
+          -delta_H -7.81571 kJ/mol # Calculated enthalpy of reaction LaCl4-
+#         Enthalpy of formation:        -331.2 kcal/mol
         -analytic 4.8802e+2 1.3053e-1 -1.3344e+4 -1.9518e+2 -2.0836e+2
 #       -Range:  0-300
 
 La+3 + F- = LaF+2
         -llnl_gamma 4.5
         log_k 3.8556
-	-delta_H 26.5684 kJ/mol # Calculated enthalpy of reaction LaF+2
-#	Enthalpy of formation:	-243.4 kcal/mol
+          -delta_H 26.5684 kJ/mol # Calculated enthalpy of reaction LaF+2
+#         Enthalpy of formation:        -243.4 kcal/mol
         -analytic 9.6765e+1 4.0513e-2 -2.8042e+3 -3.8617e+1 -4.3785e+1
 #       -Range:  0-300
 
 2 F- + La+3 = LaF2+
         -llnl_gamma 4
         log_k 6.685
-	-delta_H 19.6648 kJ/mol # Calculated enthalpy of reaction LaF2+
-#	Enthalpy of formation:	-325.2 kcal/mol
+          -delta_H 19.6648 kJ/mol # Calculated enthalpy of reaction LaF2+
+#         Enthalpy of formation:        -325.2 kcal/mol
         -analytic 2.3923e+2 8.3559e-2 -6.0536e+3 -9.5821e+1 -9.4531e+1
 #       -Range:  0-300
 
 3 F- + La+3 = LaF3
         -llnl_gamma 3
         log_k 8.7081
-	-delta_H -0.6276 kJ/mol # Calculated enthalpy of reaction LaF3
-#	Enthalpy of formation:	-410.2 kcal/mol
+          -delta_H -0.6276 kJ/mol # Calculated enthalpy of reaction LaF3
+#         Enthalpy of formation:        -410.2 kcal/mol
         -analytic 4.5123e+2 1.346e-1 -1.1334e+4 -1.7967e+2 -1.7699e+2
 #       -Range:  0-300
 
 4 F- + La+3 = LaF4-
         -llnl_gamma 4
         log_k 10.3647
-	-delta_H -41.4216 kJ/mol # Calculated enthalpy of reaction LaF4-
-#	Enthalpy of formation:	-500.1 kcal/mol
+          -delta_H -41.4216 kJ/mol # Calculated enthalpy of reaction LaF4-
+#         Enthalpy of formation:        -500.1 kcal/mol
         -analytic 5.0747e+2 1.3563e-1 -1.1903e+4 -2.0108e+2 -1.8588e+2
 #       -Range:  0-300
 
 La+3 + HPO4-2 + H+ = LaH2PO4+2
         -llnl_gamma 4.5
         log_k 9.7417
-	-delta_H -18.3468 kJ/mol # Calculated enthalpy of reaction LaH2PO4+2
-#	Enthalpy of formation:	-482.8 kcal/mol
+          -delta_H -18.3468 kJ/mol # Calculated enthalpy of reaction LaH2PO4+2
+#         Enthalpy of formation:        -482.8 kcal/mol
         -analytic 1.053e+2 6.2177e-2 4.0686e+2 -4.6642e+1 6.3174e+0
 #       -Range:  0-300
 
 La+3 + HCO3- = LaHCO3+2
         -llnl_gamma 4.5
         log_k 1.9923
-	-delta_H 6.68603 kJ/mol # Calculated enthalpy of reaction LaHCO3+2
-#	Enthalpy of formation:	-332.9 kcal/mol
+          -delta_H 6.68603 kJ/mol # Calculated enthalpy of reaction LaHCO3+2
+#         Enthalpy of formation:        -332.9 kcal/mol
         -analytic 3.6032e+1 3.0405e-2 5.1281e+1 -1.7478e+1 7.8933e-1
 #       -Range:  0-300
 
 La+3 + HPO4-2 = LaHPO4+
         -llnl_gamma 4
         log_k 5.1
-	-delta_H 0 # Not possible to calculate enthalpy of reaction LaHPO4+
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction LaHPO4+
+#         Enthalpy of formation:        -0 kcal/mol
 
 NO3- + La+3 = LaNO3+2
         -llnl_gamma 4.5
         log_k 0.5813
-	-delta_H -29.1667 kJ/mol # Calculated enthalpy of reaction LaNO3+2
-#	Enthalpy of formation:	-226 kcal/mol
+          -delta_H -29.1667 kJ/mol # Calculated enthalpy of reaction LaNO3+2
+#         Enthalpy of formation:        -226 kcal/mol
         -analytic 1.4136e+1 2.4247e-2 2.1998e+3 -1.1371e+1 3.4322e+1
 #       -Range:  0-300
 
 La+3 + H2O = LaO+ + 2 H+
         -llnl_gamma 4
         log_k -18.1696
-	-delta_H 121.407 kJ/mol # Calculated enthalpy of reaction LaO+
-#	Enthalpy of formation:	-208.9 kcal/mol
+          -delta_H 121.407 kJ/mol # Calculated enthalpy of reaction LaO+
+#         Enthalpy of formation:        -208.9 kcal/mol
         -analytic 1.8691e+2 2.9275e-2 -1.4385e+4 -6.6906e+1 -2.2452e+2
 #       -Range:  0-300
 
 2 H2O + La+3 = LaO2- + 4 H+
         -llnl_gamma 4
         log_k -40.8105
-	-delta_H 318.126 kJ/mol # Calculated enthalpy of reaction LaO2-
-#	Enthalpy of formation:	-230.2 kcal/mol
+          -delta_H 318.126 kJ/mol # Calculated enthalpy of reaction LaO2-
+#         Enthalpy of formation:        -230.2 kcal/mol
         -analytic 1.8374e+2 1.2355e-2 -2.2472e+4 -6.1779e+1 -3.507e+2
 #       -Range:  0-300
 
 2 H2O + La+3 = LaO2H + 3 H+
         -llnl_gamma 3
         log_k -27.9095
-	-delta_H 237.375 kJ/mol # Calculated enthalpy of reaction LaO2H
-#	Enthalpy of formation:	-249.5 kcal/mol
+          -delta_H 237.375 kJ/mol # Calculated enthalpy of reaction LaO2H
+#         Enthalpy of formation:        -249.5 kcal/mol
         -analytic 3.3862e+2 4.4808e-2 -2.4083e+4 -1.2088e+2 -3.7589e+2
 #       -Range:  0-300
 
 La+3 + H2O = LaOH+2 + H+
         -llnl_gamma 4.5
         log_k -8.6405
-	-delta_H 82.4959 kJ/mol # Calculated enthalpy of reaction LaOH+2
-#	Enthalpy of formation:	-218.2 kcal/mol
+          -delta_H 82.4959 kJ/mol # Calculated enthalpy of reaction LaOH+2
+#         Enthalpy of formation:        -218.2 kcal/mol
         -analytic 6.5529e+1 1.1104e-2 -6.392e+3 -2.2646e+1 -9.976e+1
 #       -Range:  0-300
 
 La+3 + HPO4-2 = LaPO4 + H+
         -llnl_gamma 3
         log_k -1.3618
-	-delta_H 0 # Not possible to calculate enthalpy of reaction LaPO4
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction LaPO4
+#         Enthalpy of formation:        -0 kcal/mol
 
 SO4-2 + La+3 = LaSO4+
         -llnl_gamma 4
         log_k 3.643
-	-delta_H 18.4096 kJ/mol # Calculated enthalpy of reaction LaSO4+
-#	Enthalpy of formation:	-382.6 kcal/mol
+          -delta_H 18.4096 kJ/mol # Calculated enthalpy of reaction LaSO4+
+#         Enthalpy of formation:        -382.6 kcal/mol
         -analytic 3.0657e+2 8.4093e-2 -9.1074e+3 -1.2019e+2 -1.422e+2
 #       -Range:  0-300
 
 2 HAcetate + Li+ = Li(Acetate)2- + 2 H+
         -llnl_gamma 4
         log_k -9.2674
-	-delta_H -24.7609 kJ/mol # Calculated enthalpy of reaction Li(Acetate)2-
-#	Enthalpy of formation:	-304.67 kcal/mol
+          -delta_H -24.7609 kJ/mol # Calculated enthalpy of reaction Li(Acetate)2-
+#         Enthalpy of formation:        -304.67 kcal/mol
         -analytic -3.3702e+2 -6.0849e-2 1.1952e+4 1.2359e+2 1.8659e+2
 #       -Range:  0-300
 
 Li+ + HAcetate = LiAcetate + H+
         -llnl_gamma 3
         log_k -4.4589
-	-delta_H -6.64419 kJ/mol # Calculated enthalpy of reaction LiAcetate
-#	Enthalpy of formation:	-184.24 kcal/mol
+          -delta_H -6.64419 kJ/mol # Calculated enthalpy of reaction LiAcetate
+#         Enthalpy of formation:        -184.24 kcal/mol
         -analytic -3.8391e+0 -7.3938e-4 -1.0829e+3 3.4134e-1 2.1318e+5
 #       -Range:  0-300
 
 Li+ + Cl- = LiCl
         -llnl_gamma 3
         log_k -1.5115
-	-delta_H 3.36812 kJ/mol # Calculated enthalpy of reaction LiCl
-#	Enthalpy of formation:	-105.68 kcal/mol
+          -delta_H 3.36812 kJ/mol # Calculated enthalpy of reaction LiCl
+#         Enthalpy of formation:        -105.68 kcal/mol
         -analytic 1.2484e+2 4.1941e-2 -3.2439e+3 -5.1708e+1 -5.0655e+1
 #       -Range:  0-300
 
 Li+ + H2O = LiOH + H+
         -llnl_gamma 3
         log_k -13.64
-	-delta_H 0 # Not possible to calculate enthalpy of reaction LiOH
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction LiOH
+#         Enthalpy of formation:        -0 kcal/mol
 
 SO4-2 + Li+ = LiSO4-
         -llnl_gamma 4
         log_k 0.77
-	-delta_H 0 # Not possible to calculate enthalpy of reaction LiSO4-
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction LiSO4-
+#         Enthalpy of formation:        -0 kcal/mol
 
 2 HAcetate + Lu+3 = Lu(Acetate)2+ + 2 H+
         -llnl_gamma 4
         log_k -4.9625
-	-delta_H -38.5346 kJ/mol # Calculated enthalpy of reaction Lu(Acetate)2+
-#	Enthalpy of formation:	-409.31 kcal/mol
+          -delta_H -38.5346 kJ/mol # Calculated enthalpy of reaction Lu(Acetate)2+
+#         Enthalpy of formation:        -409.31 kcal/mol
         -analytic -2.7341e+1 2.5097e-3 -1.4157e+3 7.5026e+0 6.9682e+5
 #       -Range:  0-300
 
 3 HAcetate + Lu+3 = Lu(Acetate)3 + 3 H+
         -llnl_gamma 3
         log_k -8.3489
-	-delta_H -64.5173 kJ/mol # Calculated enthalpy of reaction Lu(Acetate)3
-#	Enthalpy of formation:	-531.62 kcal/mol
+          -delta_H -64.5173 kJ/mol # Calculated enthalpy of reaction Lu(Acetate)3
+#         Enthalpy of formation:        -531.62 kcal/mol
         -analytic -5.0225e+1 3.3508e-3 -6.2901e+2 1.3262e+1 9.0737e+5
 #       -Range:  0-300
 
 2 HCO3- + Lu+3 = Lu(CO3)2- + 2 H+
         -llnl_gamma 4
         log_k -6.8576
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Lu(CO3)2-
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Lu(CO3)2-
+#         Enthalpy of formation:        -0 kcal/mol
 
 2 HPO4-2 + Lu+3 = Lu(HPO4)2-
         -llnl_gamma 4
         log_k 10.3
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Lu(HPO4)2-
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Lu(HPO4)2-
+#         Enthalpy of formation:        -0 kcal/mol
 
 2 HPO4-2 + Lu+3 = Lu(PO4)2-3 + 2 H+
         -llnl_gamma 4
         log_k -2.7437
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Lu(PO4)2-3
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Lu(PO4)2-3
+#         Enthalpy of formation:        -0 kcal/mol
 
 2 SO4-2 + Lu+3 = Lu(SO4)2-
         -llnl_gamma 4
         log_k 5.3
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Lu(SO4)2-
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Lu(SO4)2-
+#         Enthalpy of formation:        -0 kcal/mol
 
 Lu+3 + HAcetate = LuAcetate+2 + H+
         -llnl_gamma 4.5
         log_k -2.1037
-	-delta_H -18.9703 kJ/mol # Calculated enthalpy of reaction LuAcetate+2
-#	Enthalpy of formation:	-288.534 kcal/mol
+          -delta_H -18.9703 kJ/mol # Calculated enthalpy of reaction LuAcetate+2
+#         Enthalpy of formation:        -288.534 kcal/mol
         -analytic -6.5982e+0 2.4512e-3 -1.2666e+3 1.4226e+0 4.0045e+5
 #       -Range:  0-300
 
 Lu+3 + HCO3- = LuCO3+ + H+
         -llnl_gamma 4
         log_k -2.0392
-	-delta_H 78.2324 kJ/mol # Calculated enthalpy of reaction LuCO3+
-#	Enthalpy of formation:	-314.1 kcal/mol
+          -delta_H 78.2324 kJ/mol # Calculated enthalpy of reaction LuCO3+
+#         Enthalpy of formation:        -314.1 kcal/mol
         -analytic 2.384e+2 5.4774e-2 -6.8317e+3 -9.45e+1 -1.0667e+2
 #       -Range:  0-300
 
 Lu+3 + Cl- = LuCl+2
         -llnl_gamma 4.5
         log_k -0.0579
-	-delta_H 13.5269 kJ/mol # Calculated enthalpy of reaction LuCl+2
-#	Enthalpy of formation:	-204.6 kcal/mol
+          -delta_H 13.5269 kJ/mol # Calculated enthalpy of reaction LuCl+2
+#         Enthalpy of formation:        -204.6 kcal/mol
         -analytic 6.6161e+1 3.6521e-2 -1.2938e+3 -2.9397e+1 -2.0209e+1
 #       -Range:  0-300
 
 2 Cl- + Lu+3 = LuCl2+
         -llnl_gamma 4
         log_k -0.6289
-	-delta_H 15.7569 kJ/mol # Calculated enthalpy of reaction LuCl2+
-#	Enthalpy of formation:	-244 kcal/mol
+          -delta_H 15.7569 kJ/mol # Calculated enthalpy of reaction LuCl2+
+#         Enthalpy of formation:        -244 kcal/mol
         -analytic 1.8608e+2 7.7283e-2 -4.2349e+3 -7.9007e+1 -6.6137e+1
 #       -Range:  0-300
 
 3 Cl- + Lu+3 = LuCl3
         -llnl_gamma 3
         log_k -1.1999
-	-delta_H 3.56895 kJ/mol # Calculated enthalpy of reaction LuCl3
-#	Enthalpy of formation:	-286.846 kcal/mol
+          -delta_H 3.56895 kJ/mol # Calculated enthalpy of reaction LuCl3
+#         Enthalpy of formation:        -286.846 kcal/mol
         -analytic 3.706e+2 1.2564e-1 -8.9374e+3 -1.5325e+2 -1.3957e+2
 #       -Range:  0-300
 
 4 Cl- + Lu+3 = LuCl4-
         -llnl_gamma 4
         log_k -1.771
-	-delta_H -25.8069 kJ/mol # Calculated enthalpy of reaction LuCl4-
-#	Enthalpy of formation:	-333.8 kcal/mol
+          -delta_H -25.8069 kJ/mol # Calculated enthalpy of reaction LuCl4-
+#         Enthalpy of formation:        -333.8 kcal/mol
         -analytic 3.8876e+2 1.22e-1 -8.6965e+3 -1.6071e+2 -1.3582e+2
 #       -Range:  0-300
 
 Lu+3 + F- = LuF+2
         -llnl_gamma 4.5
         log_k 4.8085
-	-delta_H 25.7316 kJ/mol # Calculated enthalpy of reaction LuF+2
-#	Enthalpy of formation:	-241.9 kcal/mol
+          -delta_H 25.7316 kJ/mol # Calculated enthalpy of reaction LuF+2
+#         Enthalpy of formation:        -241.9 kcal/mol
         -analytic 9.0303e+1 4.0963e-2 -2.414e+3 -3.6203e+1 -3.7694e+1
 #       -Range:  0-300
 
 2 F- + Lu+3 = LuF2+
         -llnl_gamma 4
         log_k 8.4442
-	-delta_H 14.2256 kJ/mol # Calculated enthalpy of reaction LuF2+
-#	Enthalpy of formation:	-324.8 kcal/mol
+          -delta_H 14.2256 kJ/mol # Calculated enthalpy of reaction LuF2+
+#         Enthalpy of formation:        -324.8 kcal/mol
         -analytic 2.144e+2 8.2559e-2 -4.7009e+3 -8.679e+1 -7.3417e+1
 #       -Range:  0-300
 
 3 F- + Lu+3 = LuF3
         -llnl_gamma 3
         log_k 11.0999
-	-delta_H -12.3428 kJ/mol # Calculated enthalpy of reaction LuF3
-#	Enthalpy of formation:	-411.3 kcal/mol
+          -delta_H -12.3428 kJ/mol # Calculated enthalpy of reaction LuF3
+#         Enthalpy of formation:        -411.3 kcal/mol
         -analytic 4.0247e+2 1.3233e-1 -8.6775e+3 -1.6232e+2 -1.3552e+2
 #       -Range:  0-300
 
 4 F- + Lu+3 = LuF4-
         -llnl_gamma 4
         log_k 13.2967
-	-delta_H -64.0152 kJ/mol # Calculated enthalpy of reaction LuF4-
-#	Enthalpy of formation:	-503.8 kcal/mol
+          -delta_H -64.0152 kJ/mol # Calculated enthalpy of reaction LuF4-
+#         Enthalpy of formation:        -503.8 kcal/mol
         -analytic 4.2541e+2 1.307e-1 -7.4276e+3 -1.722e+2 -1.1603e+2
 #       -Range:  0-300
 
 Lu+3 + HPO4-2 + H+ = LuH2PO4+2
         -llnl_gamma 4.5
         log_k 9.595
-	-delta_H -23.786 kJ/mol # Calculated enthalpy of reaction LuH2PO4+2
-#	Enthalpy of formation:	-482.4 kcal/mol
+          -delta_H -23.786 kJ/mol # Calculated enthalpy of reaction LuH2PO4+2
+#         Enthalpy of formation:        -482.4 kcal/mol
         -analytic 9.4223e+1 6.1797e-2 1.1102e+3 -4.3131e+1 1.7296e+1
 #       -Range:  0-300
 
 Lu+3 + HCO3- = LuHCO3+2
         -llnl_gamma 4.5
         log_k 1.919
-	-delta_H 1.66523 kJ/mol # Calculated enthalpy of reaction LuHCO3+2
-#	Enthalpy of formation:	-332.4 kcal/mol
+          -delta_H 1.66523 kJ/mol # Calculated enthalpy of reaction LuHCO3+2
+#         Enthalpy of formation:        -332.4 kcal/mol
         -analytic 2.3187e+1 2.9604e-2 8.1268e+2 -1.3252e+1 1.2674e+1
 #       -Range:  0-300
 
 Lu+3 + HPO4-2 = LuHPO4+
         -llnl_gamma 4
         log_k 6
-	-delta_H 0 # Not possible to calculate enthalpy of reaction LuHPO4+
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction LuHPO4+
+#         Enthalpy of formation:        -0 kcal/mol
 
 NO3- + Lu+3 = LuNO3+2
         -llnl_gamma 4.5
         log_k 0.5813
-	-delta_H -41.7187 kJ/mol # Calculated enthalpy of reaction LuNO3+2
-#	Enthalpy of formation:	-227.3 kcal/mol
+          -delta_H -41.7187 kJ/mol # Calculated enthalpy of reaction LuNO3+2
+#         Enthalpy of formation:        -227.3 kcal/mol
         -analytic 1.7412e+0 2.3703e-2 3.2605e+3 -7.7334e+0 5.0876e+1
 #       -Range:  0-300
 
 Lu+3 + H2O = LuO+ + 2 H+
         -llnl_gamma 4
         log_k -15.3108
-	-delta_H 99.6503 kJ/mol # Calculated enthalpy of reaction LuO+
-#	Enthalpy of formation:	-212.4 kcal/mol
+          -delta_H 99.6503 kJ/mol # Calculated enthalpy of reaction LuO+
+#         Enthalpy of formation:        -212.4 kcal/mol
         -analytic 1.5946e+2 2.6603e-2 -1.2215e+4 -5.7276e+1 -1.9065e+2
 #       -Range:  0-300
 
 2 H2O + Lu+3 = LuO2- + 4 H+
         -llnl_gamma 4
         log_k -31.9411
-	-delta_H 258.713 kJ/mol # Calculated enthalpy of reaction LuO2-
-#	Enthalpy of formation:	-242.7 kcal/mol
+          -delta_H 258.713 kJ/mol # Calculated enthalpy of reaction LuO2-
+#         Enthalpy of formation:        -242.7 kcal/mol
         -analytic 1.1522e+2 5.0221e-3 -1.6847e+4 -3.7244e+1 -2.6292e+2
 #       -Range:  0-300
 
 2 H2O + Lu+3 = LuO2H + 3 H+
         -llnl_gamma 3
         log_k -23.878
-	-delta_H 206.832 kJ/mol # Calculated enthalpy of reaction LuO2H
-#	Enthalpy of formation:	-255.1 kcal/mol
+          -delta_H 206.832 kJ/mol # Calculated enthalpy of reaction LuO2H
+#         Enthalpy of formation:        -255.1 kcal/mol
         -analytic 2.8768e+2 4.2338e-2 -2.0443e+4 -1.033e+2 -3.1907e+2
 #       -Range:  0-300
 
 Lu+3 + H2O = LuOH+2 + H+
         -llnl_gamma 4.5
         log_k -7.6143
-	-delta_H 72.0359 kJ/mol # Calculated enthalpy of reaction LuOH+2
-#	Enthalpy of formation:	-219 kcal/mol
+          -delta_H 72.0359 kJ/mol # Calculated enthalpy of reaction LuOH+2
+#         Enthalpy of formation:        -219 kcal/mol
         -analytic 4.2937e+1 9.2421e-3 -4.9953e+3 -1.4769e+1 -7.796e+1
 #       -Range:  0-300
 
 Lu+3 + HPO4-2 = LuPO4 + H+
         -llnl_gamma 3
         log_k 0.6782
-	-delta_H 0 # Not possible to calculate enthalpy of reaction LuPO4
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction LuPO4
+#         Enthalpy of formation:        -0 kcal/mol
 
 SO4-2 + Lu+3 = LuSO4+
         -llnl_gamma 4
         log_k 3.5697
-	-delta_H 19.5393 kJ/mol # Calculated enthalpy of reaction LuSO4+
-#	Enthalpy of formation:	-380.63 kcal/mol
+          -delta_H 19.5393 kJ/mol # Calculated enthalpy of reaction LuSO4+
+#         Enthalpy of formation:        -380.63 kcal/mol
         -analytic 3.0108e+2 8.5238e-2 -8.8411e+3 -1.185e+2 -1.3805e+2
 #       -Range:  0-300
 
 2 HAcetate + Mg+2 = Mg(Acetate)2 + 2 H+
         -llnl_gamma 3
         log_k -7.473
-	-delta_H -23.8195 kJ/mol # Calculated enthalpy of reaction Mg(Acetate)2
-#	Enthalpy of formation:	-349.26 kcal/mol
+          -delta_H -23.8195 kJ/mol # Calculated enthalpy of reaction Mg(Acetate)2
+#         Enthalpy of formation:        -349.26 kcal/mol
         -analytic -4.3954e+1 -3.1842e-4 -1.2033e+3 1.3556e+1 6.3058e+5
 #       -Range:  0-300
 
 4 Mg+2 + 4 H2O = Mg4(OH)4+4 + 4 H+
         -llnl_gamma 5.5
         log_k -39.75
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Mg4(OH)4+4
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Mg4(OH)4+4
+#         Enthalpy of formation:        -0 kcal/mol
 
 Mg+2 + H2O + B(OH)3 = MgB(OH)4+ + H+
         -llnl_gamma 4
         log_k -7.3467
-	-delta_H 0 # Not possible to calculate enthalpy of reaction MgB(OH)4+
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction MgB(OH)4+
+#         Enthalpy of formation:        -0 kcal/mol
 
 Mg+2 + HAcetate = MgAcetate+ + H+
         -llnl_gamma 4
         log_k -3.4781
-	-delta_H -8.42239 kJ/mol # Calculated enthalpy of reaction MgAcetate+
-#	Enthalpy of formation:	-229.48 kcal/mol
+          -delta_H -8.42239 kJ/mol # Calculated enthalpy of reaction MgAcetate+
+#         Enthalpy of formation:        -229.48 kcal/mol
         -analytic -2.3548e+1 -1.6071e-3 -4.2228e+2 7.7009e+0 2.5981e+5
 #       -Range:  0-300
 
 Mg+2 + HCO3- = MgCO3 + H+
         -llnl_gamma 3
         log_k -7.3499
-	-delta_H 23.8279 kJ/mol # Calculated enthalpy of reaction MgCO3
-#	Enthalpy of formation:	-270.57 kcal/mol
+          -delta_H 23.8279 kJ/mol # Calculated enthalpy of reaction MgCO3
+#         Enthalpy of formation:        -270.57 kcal/mol
         -analytic 2.3465e+2 5.5538e-2 -8.3947e+3 -9.3104e+1 -1.3106e+2
 #       -Range:  0-300
 
 Mg+2 + Cl- = MgCl+
         -llnl_gamma 4
         log_k -0.1349
-	-delta_H -0.58576 kJ/mol # Calculated enthalpy of reaction MgCl+
-#	Enthalpy of formation:	-151.44 kcal/mol
+          -delta_H -0.58576 kJ/mol # Calculated enthalpy of reaction MgCl+
+#         Enthalpy of formation:        -151.44 kcal/mol
         -analytic 4.3363e+1 3.2858e-2 1.1878e+2 -2.1688e+1 1.8403e+0
 #       -Range:  0-300
 
 Mg+2 + F- = MgF+
         -llnl_gamma 4
         log_k 1.3524
-	-delta_H 2.37233 kJ/mol # Calculated enthalpy of reaction MgF+
-#	Enthalpy of formation:	-190.95 kcal/mol
+          -delta_H 2.37233 kJ/mol # Calculated enthalpy of reaction MgF+
+#         Enthalpy of formation:        -190.95 kcal/mol
         -analytic 6.4311e+1 3.5184e-2 -7.3241e+2 -2.8678e+1 -1.1448e+1
 #       -Range:  0-300
 
 Mg+2 + HPO4-2 + H+ = MgH2PO4+
         -llnl_gamma 4
         log_k 1.66
-	-delta_H 0 # Not possible to calculate enthalpy of reaction MgH2PO4+
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction MgH2PO4+
+#         Enthalpy of formation:        -0 kcal/mol
 
 Mg+2 + HCO3- = MgHCO3+
         -llnl_gamma 4
         log_k 1.0357
-	-delta_H 2.15476 kJ/mol # Calculated enthalpy of reaction MgHCO3+
-#	Enthalpy of formation:	-275.75 kcal/mol
+          -delta_H 2.15476 kJ/mol # Calculated enthalpy of reaction MgHCO3+
+#         Enthalpy of formation:        -275.75 kcal/mol
         -analytic 3.8459e+1 3.0076e-2 9.8068e+1 -1.8869e+1 1.5187e+0
 #       -Range:  0-300
 
 Mg+2 + HPO4-2 = MgHPO4
         -llnl_gamma 3
         log_k 2.91
-	-delta_H 0 # Not possible to calculate enthalpy of reaction MgHPO4
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction MgHPO4
+#         Enthalpy of formation:        -0 kcal/mol
 
 2 HPO4-2 + Mg+2 = MgP2O7-2 + H2O
         -llnl_gamma 4
         log_k 3.4727
-	-delta_H 38.5451 kJ/mol # Calculated enthalpy of reaction MgP2O7-2
-#	Enthalpy of formation:	-2725.74 kJ/mol
+          -delta_H 38.5451 kJ/mol # Calculated enthalpy of reaction MgP2O7-2
+#         Enthalpy of formation:        -2725.74 kJ/mol
         -analytic 4.8038e+2 1.253e-1 -1.5175e+4 -1.8724e+2 -2.3693e+2
 #       -Range:  0-300
 
 Mg+2 + HPO4-2 = MgPO4- + H+
         -llnl_gamma 4
         log_k -5.7328
-	-delta_H 0 # Not possible to calculate enthalpy of reaction MgPO4-
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction MgPO4-
+#         Enthalpy of formation:        -0 kcal/mol
 
 SO4-2 + Mg+2 = MgSO4
         -llnl_gamma 3
         log_k 2.4117
-	-delta_H 19.6051 kJ/mol # Calculated enthalpy of reaction MgSO4
-#	Enthalpy of formation:	-1355.96 kJ/mol
+          -delta_H 19.6051 kJ/mol # Calculated enthalpy of reaction MgSO4
+#         Enthalpy of formation:        -1355.96 kJ/mol
         -analytic 1.7994e+2 6.4715e-2 -4.7314e+3 -7.3123e+1 -8.0408e+1
 #       -Range:  0-200
 
 2 HAcetate + Mn+2 = Mn(Acetate)2 + 2 H+
         -llnl_gamma 3
         log_k -7.4547
-	-delta_H -11.4893 kJ/mol # Calculated enthalpy of reaction Mn(Acetate)2
-#	Enthalpy of formation:	-287.67 kcal/mol
+          -delta_H -11.4893 kJ/mol # Calculated enthalpy of reaction Mn(Acetate)2
+#         Enthalpy of formation:        -287.67 kcal/mol
         -analytic -9.0558e-1 5.9656e-3 -4.3531e+3 -1.1063e+0 8.0323e+5
 #       -Range:  0-300
 
 3 HAcetate + Mn+2 = Mn(Acetate)3- + 3 H+
         -llnl_gamma 4
         log_k -11.8747
-	-delta_H -30.3591 kJ/mol # Calculated enthalpy of reaction Mn(Acetate)3-
-#	Enthalpy of formation:	-408.28 kcal/mol
+          -delta_H -30.3591 kJ/mol # Calculated enthalpy of reaction Mn(Acetate)3-
+#         Enthalpy of formation:        -408.28 kcal/mol
         -analytic -3.8531e+0 -9.914e-3 -1.2065e+4 5.1424e+0 2.0175e+6
 #       -Range:  0-300
 
 2 NO3- + Mn+2 = Mn(NO3)2
         -llnl_gamma 3
         log_k 0.6
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Mn(NO3)2
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Mn(NO3)2
+#         Enthalpy of formation:        -0 kcal/mol
 
 2 H2O + Mn+2 = Mn(OH)2 + 2 H+
         -llnl_gamma 3
         log_k -22.2
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Mn(OH)2
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Mn(OH)2
+#         Enthalpy of formation:        -0 kcal/mol
 
 3 H2O + Mn+2 = Mn(OH)3- + 3 H+
         -llnl_gamma 4
         log_k -34.2278
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Mn(OH)3-
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Mn(OH)3-
+#         Enthalpy of formation:        -0 kcal/mol
 
 4 H2O + Mn+2 = Mn(OH)4-2 + 4 H+
         -llnl_gamma 4
         log_k -48.3
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Mn(OH)4-2
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Mn(OH)4-2
+#         Enthalpy of formation:        -0 kcal/mol
 
 3 H2O + 2 Mn+2 = Mn2(OH)3+ + 3 H+
         -llnl_gamma 4
         log_k -23.9
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Mn2(OH)3+
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Mn2(OH)3+
+#         Enthalpy of formation:        -0 kcal/mol
 
 2 Mn+2 + H2O = Mn2OH+3 + H+
         -llnl_gamma 5
         log_k -10.56
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Mn2OH+3
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Mn2OH+3
+#         Enthalpy of formation:        -0 kcal/mol
 
 Mn+2 + HAcetate = MnAcetate+ + H+
         -llnl_gamma 4
         log_k -3.5404
-	-delta_H -3.07942 kJ/mol # Calculated enthalpy of reaction MnAcetate+
-#	Enthalpy of formation:	-169.56 kcal/mol
+          -delta_H -3.07942 kJ/mol # Calculated enthalpy of reaction MnAcetate+
+#         Enthalpy of formation:        -169.56 kcal/mol
         -analytic -1.4061e+1 1.8149e-3 -8.6438e+2 4.0354e+0 2.5831e+5
 #       -Range:  0-300
 
 Mn+2 + HCO3- = MnCO3 + H+
         -llnl_gamma 3
         log_k -5.8088
-	-delta_H 0 # Not possible to calculate enthalpy of reaction MnCO3
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction MnCO3
+#         Enthalpy of formation:        -0 kcal/mol
 
 Mn+2 + Cl- = MnCl+
         -llnl_gamma 4
         log_k 0.3013
-	-delta_H 18.3134 kJ/mol # Calculated enthalpy of reaction MnCl+
-#	Enthalpy of formation:	-88.28 kcal/mol
+          -delta_H 18.3134 kJ/mol # Calculated enthalpy of reaction MnCl+
+#         Enthalpy of formation:        -88.28 kcal/mol
         -analytic 8.7072e+1 4.0361e-2 -2.1786e+3 -3.6966e+1 -3.4022e+1
 #       -Range:  0-300
 
 3 Cl- + Mn+2 = MnCl3-
         -llnl_gamma 4
         log_k -0.3324
-	-delta_H 0 # Not possible to calculate enthalpy of reaction MnCl3-
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction MnCl3-
+#         Enthalpy of formation:        -0 kcal/mol
 
 Mn+2 + F- = MnF+
         -llnl_gamma 4
         log_k 1.43
-	-delta_H 0 # Not possible to calculate enthalpy of reaction MnF+
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction MnF+
+#         Enthalpy of formation:        -0 kcal/mol
 
 Mn+2 + HPO4-2 + H+ = MnH2PO4+
         -llnl_gamma 4
         log_k 8.5554
-	-delta_H 0 # Not possible to calculate enthalpy of reaction MnH2PO4+
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction MnH2PO4+
+#         Enthalpy of formation:        -0 kcal/mol
 
 Mn+2 + HCO3- = MnHCO3+
         -llnl_gamma 4
         log_k 0.8816
-	-delta_H 0 # Not possible to calculate enthalpy of reaction MnHCO3+
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction MnHCO3+
+#         Enthalpy of formation:        -0 kcal/mol
 
 Mn+2 + HPO4-2 = MnHPO4
         -llnl_gamma 3
         log_k 3.58
-	-delta_H 0 # Not possible to calculate enthalpy of reaction MnHPO4
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction MnHPO4
+#         Enthalpy of formation:        -0 kcal/mol
 
 NO3- + Mn+2 = MnNO3+
         -llnl_gamma 4
         log_k 0.2
-	-delta_H 0 # Not possible to calculate enthalpy of reaction MnNO3+
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction MnNO3+
+#         Enthalpy of formation:        -0 kcal/mol
 
 1.5 H2O + 1.25 O2 + Mn+2 = MnO4- + 3 H+
         -llnl_gamma 3.5
         log_k -20.2963
-	-delta_H 123.112 kJ/mol # Calculated enthalpy of reaction MnO4-
-#	Enthalpy of formation:	-129.4 kcal/mol
+          -delta_H 123.112 kJ/mol # Calculated enthalpy of reaction MnO4-
+#         Enthalpy of formation:        -129.4 kcal/mol
         -analytic 1.8544e+1 -1.7618e-2 -6.7332e+3 -3.3193e+0 -2.4924e+5
 #       -Range:  0-300
 
 Mn+2 + H2O = MnOH+ + H+
         -llnl_gamma 4
         log_k -10.59
-	-delta_H 0 # Not possible to calculate enthalpy of reaction MnOH+
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction MnOH+
+#         Enthalpy of formation:        -0 kcal/mol
 
 Mn+2 + HPO4-2 = MnPO4- + H+
         -llnl_gamma 4
         log_k -5.1318
-	-delta_H 0 # Not possible to calculate enthalpy of reaction MnPO4-
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction MnPO4-
+#         Enthalpy of formation:        -0 kcal/mol
 
 SO4-2 + Mn+2 = MnSO4
         -llnl_gamma 3
         log_k 2.3529
-	-delta_H 14.1168 kJ/mol # Calculated enthalpy of reaction MnSO4
-#	Enthalpy of formation:	-266.75 kcal/mol
+          -delta_H 14.1168 kJ/mol # Calculated enthalpy of reaction MnSO4
+#         Enthalpy of formation:        -266.75 kcal/mol
         -analytic 2.9448e+2 8.5294e-2 -8.1366e+3 -1.1729e+2 -1.2705e+2
 #       -Range:  0-300
 
 SeO4-2 + Mn+2 = MnSeO4
         -llnl_gamma 3
         log_k 2.43
-	-delta_H 0 # Not possible to calculate enthalpy of reaction MnSeO4
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction MnSeO4
+#         Enthalpy of formation:        -0 kcal/mol
 
 2 HAcetate + NH3 = NH4(Acetate)2- + H+
         -llnl_gamma 4
         log_k -0.1928
-	-delta_H -56.735 kJ/mol # Calculated enthalpy of reaction NH4(Acetate)2-
-#	Enthalpy of formation:	-265.2 kcal/mol
+          -delta_H -56.735 kJ/mol # Calculated enthalpy of reaction NH4(Acetate)2-
+#         Enthalpy of formation:        -265.2 kcal/mol
         -analytic 3.7137e+1 -1.2242e-2 -8.4764e+3 -8.4308e+0 1.3883e+6
 #       -Range:  0-300
 
 NH3 + H+ = NH4+
         -llnl_gamma 2.5
         log_k 9.241
-	-delta_H -51.9234 kJ/mol # Calculated enthalpy of reaction NH4+
-#	Enthalpy of formation:	-31.85 kcal/mol
+          -delta_H -51.9234 kJ/mol # Calculated enthalpy of reaction NH4+
+#         Enthalpy of formation:        -31.85 kcal/mol
         -analytic -1.4527e+1 -5.0518e-3 3.0447e+3 6.0865e+0 4.7515e+1
 #       -Range:  0-300
 
 NH3 + HAcetate = NH4Acetate
         -llnl_gamma 3
         log_k 4.6964
-	-delta_H -48.911 kJ/mol # Calculated enthalpy of reaction NH4Acetate
-#	Enthalpy of formation:	-147.23 kcal/mol
+          -delta_H -48.911 kJ/mol # Calculated enthalpy of reaction NH4Acetate
+#         Enthalpy of formation:        -147.23 kcal/mol
         -analytic 1.4104e+1 -4.3664e-3 -1.0746e+3 -3.6999e+0 4.1428e+5
 #       -Range:  0-300
 
 SO4-2 + NH3 + H+ = NH4SO4-
         -llnl_gamma 4
         log_k 0.94
-	-delta_H 0 # Not possible to calculate enthalpy of reaction NH4SO4-
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction NH4SO4-
+#         Enthalpy of formation:        -0 kcal/mol
 
 Sb(OH)3 + NH3 = NH4SbO2 + H2O
         -llnl_gamma 3
         log_k -2.5797
-	-delta_H 0 # Not possible to calculate enthalpy of reaction NH4SbO2
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction NH4SbO2
+#         Enthalpy of formation:        -0 kcal/mol
 
 2 HAcetate + Na+ = Na(Acetate)2- + 2 H+
         -llnl_gamma 4
         log_k -9.9989
-	-delta_H -11.5771 kJ/mol # Calculated enthalpy of reaction Na(Acetate)2-
-#	Enthalpy of formation:	-292.4 kcal/mol
+          -delta_H -11.5771 kJ/mol # Calculated enthalpy of reaction Na(Acetate)2-
+#         Enthalpy of formation:        -292.4 kcal/mol
         -analytic -2.9232e+2 -5.5708e-2 9.6601e+3 1.0772e+2 1.5082e+2
 #       -Range:  0-300
 
 O_phthalate-2 + Na+ = Na(O_phthalate)-
         -llnl_gamma 4
         log_k 0.7
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Na(O_phthalate)-
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Na(O_phthalate)-
+#         Enthalpy of formation:        -0 kcal/mol
 
 2 Na+ + 2 HPO4-2 = Na2P2O7-2 + H2O
         -llnl_gamma 4
         log_k 0.4437
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Na2P2O7-2
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Na2P2O7-2
+#         Enthalpy of formation:        -0 kcal/mol
 
 2 H2O + Na+ + Al+3 = NaAlO2 + 4 H+
         -llnl_gamma 3
         log_k -23.6266
-	-delta_H 190.326 kJ/mol # Calculated enthalpy of reaction NaAlO2
-#	Enthalpy of formation:	-277.259 kcal/mol
+          -delta_H 190.326 kJ/mol # Calculated enthalpy of reaction NaAlO2
+#         Enthalpy of formation:        -277.259 kcal/mol
         -analytic 1.2288e+2 3.4921e-2 -1.2808e+4 -4.6046e+1 -1.999e+2
 #       -Range:  0-300
 
 Na+ + H2O + B(OH)3 = NaB(OH)4 + H+
         -llnl_gamma 3
         log_k -8.974
-	-delta_H 0 # Not possible to calculate enthalpy of reaction NaB(OH)4
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction NaB(OH)4
+#         Enthalpy of formation:        -0 kcal/mol
 
 Na+ + Br- = NaBr
         -llnl_gamma 3
         log_k -1.3568
-	-delta_H 6.87431 kJ/mol # Calculated enthalpy of reaction NaBr
-#	Enthalpy of formation:	-84.83 kcal/mol
+          -delta_H 6.87431 kJ/mol # Calculated enthalpy of reaction NaBr
+#         Enthalpy of formation:        -84.83 kcal/mol
         -analytic 1.1871e+2 3.7271e-2 -3.4061e+3 -4.8386e+1 -5.3184e+1
 #       -Range:  0-300
 
 Na+ + HAcetate = NaAcetate + H+
         -llnl_gamma 3
         log_k -4.8606
-	-delta_H -0.029288 kJ/mol # Calculated enthalpy of reaction NaAcetate
-#	Enthalpy of formation:	-173.54 kcal/mol
+          -delta_H -0.029288 kJ/mol # Calculated enthalpy of reaction NaAcetate
+#         Enthalpy of formation:        -173.54 kcal/mol
         -analytic 6.4833e+0 -1.8739e-3 -2.0902e+3 -2.6121e+0 2.399e+5
 #       -Range:  0-300
 
 Na+ + HCO3- = NaCO3- + H+
         -llnl_gamma 4
         log_k -9.8144
-	-delta_H -5.6521 kJ/mol # Calculated enthalpy of reaction NaCO3-
-#	Enthalpy of formation:	-935.885 kJ/mol
+          -delta_H -5.6521 kJ/mol # Calculated enthalpy of reaction NaCO3-
+#         Enthalpy of formation:        -935.885 kJ/mol
         -analytic 1.6939e+2 5.3122e-4 -7.6768e+3 -6.2078e+1 -1.1984e+2
 #       -Range:  0-300
 
 Na+ + Cl- = NaCl
         -llnl_gamma 3
         log_k -0.777
-	-delta_H 5.21326 kJ/mol # Calculated enthalpy of reaction NaCl
-#	Enthalpy of formation:	-96.12 kcal/mol
+          -delta_H 5.21326 kJ/mol # Calculated enthalpy of reaction NaCl
+#         Enthalpy of formation:        -96.12 kcal/mol
         -analytic 1.1398e+2 3.6386e-2 -3.0847e+3 -4.6571e+1 -4.8167e+1
 #       -Range:  0-300
 
 Na+ + F- = NaF
         -llnl_gamma 3
         log_k -0.9976
-	-delta_H 7.20903 kJ/mol # Calculated enthalpy of reaction NaF
-#	Enthalpy of formation:	-135.86 kcal/mol
+          -delta_H 7.20903 kJ/mol # Calculated enthalpy of reaction NaF
+#         Enthalpy of formation:        -135.86 kcal/mol
         -analytic 1.2507e+2 3.8619e-2 -3.5436e+3 -5.0787e+1 -5.5332e+1
 #       -Range:  0-300
 
 Na+ + HCO3- = NaHCO3
         -llnl_gamma 3
         log_k 0.1541
-	-delta_H -13.7741 kJ/mol # Calculated enthalpy of reaction NaHCO3
-#	Enthalpy of formation:	-944.007 kJ/mol
+          -delta_H -13.7741 kJ/mol # Calculated enthalpy of reaction NaHCO3
+#         Enthalpy of formation:        -944.007 kJ/mol
         -analytic -9.0668e+1 -2.9866e-2 2.7947e+3 3.6515e+1 4.7489e+1
 #       -Range:  0-200
 
 2 HPO4-2 + Na+ + H+ = NaHP2O7-2 + H2O
         -llnl_gamma 4
         log_k 6.8498
-	-delta_H 0 # Not possible to calculate enthalpy of reaction NaHP2O7-2
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction NaHP2O7-2
+#         Enthalpy of formation:        -0 kcal/mol
 
 Na+ + HPO4-2 = NaHPO4-
         -llnl_gamma 4
         log_k 0.92
-	-delta_H 0 # Not possible to calculate enthalpy of reaction NaHPO4-
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction NaHPO4-
+#         Enthalpy of formation:        -0 kcal/mol
 
 SiO2 + Na+ + H2O = NaHSiO3 + H+
         -llnl_gamma 3
         log_k -8.304
-	-delta_H 11.6524 kJ/mol # Calculated enthalpy of reaction NaHSiO3
-#	Enthalpy of formation:	-332.74 kcal/mol
+          -delta_H 11.6524 kJ/mol # Calculated enthalpy of reaction NaHSiO3
+#         Enthalpy of formation:        -332.74 kcal/mol
         -analytic 3.6045e+1 -9.0411e-3 -6.6605e+3 -1.0447e+1 5.8415e+5
 #       -Range:  0-300
 
 Na+ + I- = NaI
         -llnl_gamma 3
         log_k -1.54
-	-delta_H 7.33455 kJ/mol # Calculated enthalpy of reaction NaI
-#	Enthalpy of formation:	-69.28 kcal/mol
+          -delta_H 7.33455 kJ/mol # Calculated enthalpy of reaction NaI
+#         Enthalpy of formation:        -69.28 kcal/mol
         -analytic 9.8742e+1 3.2917e-2 -2.7576e+3 -4.0748e+1 -4.3058e+1
 #       -Range:  0-300
 
 Na+ + H2O = NaOH + H+
         -llnl_gamma 3
         log_k -14.7948
-	-delta_H 53.6514 kJ/mol # Calculated enthalpy of reaction NaOH
-#	Enthalpy of formation:	-112.927 kcal/mol
+          -delta_H 53.6514 kJ/mol # Calculated enthalpy of reaction NaOH
+#         Enthalpy of formation:        -112.927 kcal/mol
         -analytic 8.7326e+1 2.3555e-2 -5.477e+3 -3.6678e+1 -8.5489e+1
 #       -Range:  0-300
 
 2 HPO4-2 + Na+ = NaP2O7-3 + H2O
         -llnl_gamma 4
         log_k -1.4563
-	-delta_H 0 # Not possible to calculate enthalpy of reaction NaP2O7-3
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction NaP2O7-3
+#         Enthalpy of formation:        -0 kcal/mol
 
 SO4-2 + Na+ = NaSO4-
         -llnl_gamma 4
         log_k 0.82
-	-delta_H 0 # Not possible to calculate enthalpy of reaction NaSO4-
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction NaSO4-
+#         Enthalpy of formation:        -0 kcal/mol
 
 2 HAcetate + Nd+3 = Nd(Acetate)2+ + 2 H+
         -llnl_gamma 4
         log_k -4.9771
-	-delta_H -22.6354 kJ/mol # Calculated enthalpy of reaction Nd(Acetate)2+
-#	Enthalpy of formation:	-404.11 kcal/mol
+          -delta_H -22.6354 kJ/mol # Calculated enthalpy of reaction Nd(Acetate)2+
+#         Enthalpy of formation:        -404.11 kcal/mol
         -analytic -2.2128e+1 1.0975e-3 -7.1543e+2 5.8799e+0 4.1748e+5
 #       -Range:  0-300
 
 3 HAcetate + Nd+3 = Nd(Acetate)3 + 3 H+
         -llnl_gamma 3
         log_k -8.2976
-	-delta_H -38.8694 kJ/mol # Calculated enthalpy of reaction Nd(Acetate)3
-#	Enthalpy of formation:	-524.09 kcal/mol
+          -delta_H -38.8694 kJ/mol # Calculated enthalpy of reaction Nd(Acetate)3
+#         Enthalpy of formation:        -524.09 kcal/mol
         -analytic -4.5726e+1 -2.6143e-3 5.9389e+2 1.2679e+1 4.332e+5
 #       -Range:  0-300
 
 2 HCO3- + Nd+3 = Nd(CO3)2- + 2 H+
         -llnl_gamma 4
         log_k -8.0576
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Nd(CO3)2-
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Nd(CO3)2-
+#         Enthalpy of formation:        -0 kcal/mol
 
 2 HPO4-2 + Nd+3 = Nd(HPO4)2-
         -llnl_gamma 4
         log_k 9.1
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Nd(HPO4)2-
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Nd(HPO4)2-
+#         Enthalpy of formation:        -0 kcal/mol
 
 # Redundant with NdO2-
 #4.0000 H2O + 1.0000 Nd+++  =  Nd(OH)4- +4.0000 H+
 #        -llnl_gamma           4.0
 #        log_k           -37.0803
-#	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Nd(OH)4-
-##	Enthalpy of formation:	-0 kcal/mol
+#         -delta_H  0                   # Not possible to calculate enthalpy of reaction  Nd(OH)4-
+##        Enthalpy of formation:        -0 kcal/mol
 
 2 HPO4-2 + Nd+3 = Nd(PO4)2-3 + 2 H+
         -llnl_gamma 4
         log_k -5.1437
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Nd(PO4)2-3
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Nd(PO4)2-3
+#         Enthalpy of formation:        -0 kcal/mol
 
 2 SO4-2 + Nd+3 = Nd(SO4)2-
         -llnl_gamma 4
         log_k -255.7478
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Nd(SO4)2-
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Nd(SO4)2-
+#         Enthalpy of formation:        -0 kcal/mol
 
 2 Nd+3 + 2 H2O = Nd2(OH)2+4 + 2 H+
         -llnl_gamma 5.5
         log_k -13.8902
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Nd2(OH)2+4
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Nd2(OH)2+4
+#         Enthalpy of formation:        -0 kcal/mol
 
 Nd+3 + HAcetate = NdAcetate+2 + H+
         -llnl_gamma 4.5
         log_k -2.0891
-	-delta_H -12.0081 kJ/mol # Calculated enthalpy of reaction NdAcetate+2
-#	Enthalpy of formation:	-285.47 kcal/mol
+          -delta_H -12.0081 kJ/mol # Calculated enthalpy of reaction NdAcetate+2
+#         Enthalpy of formation:        -285.47 kcal/mol
         -analytic -1.6006e+1 4.1948e-4 -3.6469e+2 4.928e+0 2.5187e+5
 #       -Range:  0-300
 
 Nd+3 + HCO3- = NdCO3+ + H+
         -llnl_gamma 4
         log_k -2.6256
-	-delta_H 91.6212 kJ/mol # Calculated enthalpy of reaction NdCO3+
-#	Enthalpy of formation:	-309.5 kcal/mol
+          -delta_H 91.6212 kJ/mol # Calculated enthalpy of reaction NdCO3+
+#         Enthalpy of formation:        -309.5 kcal/mol
         -analytic 2.3399e+2 5.3454e-2 -7.0513e+3 -9.25e+1 -1.101e+2
 #       -Range:  0-300
 
 Nd+3 + Cl- = NdCl+2
         -llnl_gamma 4.5
         log_k 0.3086
-	-delta_H 14.3637 kJ/mol # Calculated enthalpy of reaction NdCl+2
-#	Enthalpy of formation:	-203 kcal/mol
+          -delta_H 14.3637 kJ/mol # Calculated enthalpy of reaction NdCl+2
+#         Enthalpy of formation:        -203 kcal/mol
         -analytic 9.4587e+1 3.9331e-2 -2.42e+3 -3.955e+1 -3.779e+1
 #       -Range:  0-300
 
 2 Cl- + Nd+3 = NdCl2+
         -llnl_gamma 4
         log_k 0.0308
-	-delta_H 20.3593 kJ/mol # Calculated enthalpy of reaction NdCl2+
-#	Enthalpy of formation:	-241.5 kcal/mol
+          -delta_H 20.3593 kJ/mol # Calculated enthalpy of reaction NdCl2+
+#         Enthalpy of formation:        -241.5 kcal/mol
         -analytic 2.584e+2 8.4118e-2 -7.2056e+3 -1.0477e+2 -1.1251e+2
 #       -Range:  0-300
 
 3 Cl- + Nd+3 = NdCl3
         -llnl_gamma 3
         log_k -0.3203
-	-delta_H 15.0582 kJ/mol # Calculated enthalpy of reaction NdCl3
-#	Enthalpy of formation:	-282.7 kcal/mol
+          -delta_H 15.0582 kJ/mol # Calculated enthalpy of reaction NdCl3
+#         Enthalpy of formation:        -282.7 kcal/mol
         -analytic 4.9362e+2 1.3485e-1 -1.4309e+4 -1.9645e+2 -2.2343e+2
 #       -Range:  0-300
 
 4 Cl- + Nd+3 = NdCl4-
         -llnl_gamma 4
         log_k -0.7447
-	-delta_H -3.21331 kJ/mol # Calculated enthalpy of reaction NdCl4-
-#	Enthalpy of formation:	-327 kcal/mol
+          -delta_H -3.21331 kJ/mol # Calculated enthalpy of reaction NdCl4-
+#         Enthalpy of formation:        -327 kcal/mol
         -analytic 6.0548e+2 1.4227e-1 -1.8055e+4 -2.3765e+2 -2.8191e+2
 #       -Range:  0-300
 
 Nd+3 + F- = NdF+2
         -llnl_gamma 4.5
         log_k 4.3687
-	-delta_H 22.8028 kJ/mol # Calculated enthalpy of reaction NdF+2
-#	Enthalpy of formation:	-241.2 kcal/mol
+          -delta_H 22.8028 kJ/mol # Calculated enthalpy of reaction NdF+2
+#         Enthalpy of formation:        -241.2 kcal/mol
         -analytic 1.1461e+2 4.3014e-2 -3.2461e+3 -4.5326e+1 -5.0687e+1
 #       -Range:  0-300
 
 2 F- + Nd+3 = NdF2+
         -llnl_gamma 4
         log_k 7.5646
-	-delta_H 13.8072 kJ/mol # Calculated enthalpy of reaction NdF2+
-#	Enthalpy of formation:	-323.5 kcal/mol
+          -delta_H 13.8072 kJ/mol # Calculated enthalpy of reaction NdF2+
+#         Enthalpy of formation:        -323.5 kcal/mol
         -analytic 2.7901e+2 8.791e-2 -7.2424e+3 -1.1046e+2 -1.1309e+2
 #       -Range:  0-300
 
 3 F- + Nd+3 = NdF3
         -llnl_gamma 3
         log_k 9.8809
-	-delta_H -8.1588 kJ/mol # Calculated enthalpy of reaction NdF3
-#	Enthalpy of formation:	-408.9 kcal/mol
+          -delta_H -8.1588 kJ/mol # Calculated enthalpy of reaction NdF3
+#         Enthalpy of formation:        -408.9 kcal/mol
         -analytic 5.222e+2 1.4154e-1 -1.3697e+4 -2.0551e+2 -2.1388e+2
 #       -Range:  0-300
 
 4 F- + Nd+3 = NdF4-
         -llnl_gamma 4
         log_k 11.8307
-	-delta_H -48.5344 kJ/mol # Calculated enthalpy of reaction NdF4-
-#	Enthalpy of formation:	-498.7 kcal/mol
+          -delta_H -48.5344 kJ/mol # Calculated enthalpy of reaction NdF4-
+#         Enthalpy of formation:        -498.7 kcal/mol
         -analytic 6.1972e+2 1.462e-1 -1.5869e+4 -2.4175e+2 -2.478e+2
 #       -Range:  0-300
 
 Nd+3 + HPO4-2 + H+ = NdH2PO4+2
         -llnl_gamma 4.5
         log_k 9.5152
-	-delta_H -15.736 kJ/mol # Calculated enthalpy of reaction NdH2PO4+2
-#	Enthalpy of formation:	-479.076 kcal/mol
+          -delta_H -15.736 kJ/mol # Calculated enthalpy of reaction NdH2PO4+2
+#         Enthalpy of formation:        -479.076 kcal/mol
         -analytic 1.245e+2 6.4953e-2 -4.0524e+2 -5.3728e+1 -6.3603e+0
 #       -Range:  0-300
 
 Nd+3 + HCO3- = NdHCO3+2
         -llnl_gamma 4.5
         log_k 1.8457
-	-delta_H 9.19643 kJ/mol # Calculated enthalpy of reaction NdHCO3+2
-#	Enthalpy of formation:	-329.2 kcal/mol
+          -delta_H 9.19643 kJ/mol # Calculated enthalpy of reaction NdHCO3+2
+#         Enthalpy of formation:        -329.2 kcal/mol
         -analytic 5.553e+1 3.3254e-2 -7.3859e+2 -2.469e+1 -1.1542e+1
 #       -Range:  0-300
 
 Nd+3 + HPO4-2 = NdHPO4+
         -llnl_gamma 4
         log_k 5.4
-	-delta_H 0 # Not possible to calculate enthalpy of reaction NdHPO4+
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction NdHPO4+
+#         Enthalpy of formation:        -0 kcal/mol
 
 Nd+3 + NO3- = NdNO3+2
         -llnl_gamma 4.5
         log_k 0.7902
-	-delta_H -27.8529 kJ/mol # Calculated enthalpy of reaction NdNO3+2
-#	Enthalpy of formation:	-222.586 kcal/mol
+          -delta_H -27.8529 kJ/mol # Calculated enthalpy of reaction NdNO3+2
+#         Enthalpy of formation:        -222.586 kcal/mol
         -analytic 3.385e+1 2.7112e-2 1.4404e+3 -1.857e+1 2.2466e+1
 #       -Range:  0-300
 
 Nd+3 + H2O = NdO+ + 2 H+
         -llnl_gamma 4
         log_k -17.0701
-	-delta_H 116.386 kJ/mol # Calculated enthalpy of reaction NdO+
-#	Enthalpy of formation:	-207 kcal/mol
+          -delta_H 116.386 kJ/mol # Calculated enthalpy of reaction NdO+
+#         Enthalpy of formation:        -207 kcal/mol
         -analytic 1.8961e+2 3.0563e-2 -1.4153e+4 -6.8024e+1 -2.2089e+2
 #       -Range:  0-300
 2 H2O + Nd+3 = NdO2- + 4 H+
         -llnl_gamma 4
         log_k -37.0721
-	-delta_H 298.88 kJ/mol # Calculated enthalpy of reaction NdO2-
-#	Enthalpy of formation:	-231.7 kcal/mol
+          -delta_H 298.88 kJ/mol # Calculated enthalpy of reaction NdO2-
+#         Enthalpy of formation:        -231.7 kcal/mol
         -analytic 1.9606e+2 1.4784e-2 -2.1838e+4 -6.6399e+1 -3.4082e+2
 #       -Range:  0-300
 
 2 H2O + Nd+3 = NdO2H + 3 H+
         -llnl_gamma 3
         log_k -26.3702
-	-delta_H 230.681 kJ/mol # Calculated enthalpy of reaction NdO2H
-#	Enthalpy of formation:	-248 kcal/mol
+          -delta_H 230.681 kJ/mol # Calculated enthalpy of reaction NdO2H
+#         Enthalpy of formation:        -248 kcal/mol
         -analytic 3.4617e+2 4.5955e-2 -2.396e+4 -1.2361e+2 -3.7398e+2
 #       -Range:  0-300
 
 Nd+3 + H2O = NdOH+2 + H+
         -llnl_gamma 4.5
         log_k -8.1274
-	-delta_H 80.8223 kJ/mol # Calculated enthalpy of reaction NdOH+2
-#	Enthalpy of formation:	-215.5 kcal/mol
+          -delta_H 80.8223 kJ/mol # Calculated enthalpy of reaction NdOH+2
+#         Enthalpy of formation:        -215.5 kcal/mol
         -analytic 6.6963e+1 1.2182e-2 -6.2797e+3 -2.33e+1 -9.8008e+1
 #       -Range:  0-300
 
 Nd+3 + HPO4-2 = NdPO4 + H+
         -llnl_gamma 3
         log_k -0.5218
-	-delta_H 0 # Not possible to calculate enthalpy of reaction NdPO4
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction NdPO4
+#         Enthalpy of formation:        -0 kcal/mol
 
 SO4-2 + Nd+3 = NdSO4+
         -llnl_gamma 4
         log_k 3.643
-	-delta_H 20.0832 kJ/mol # Calculated enthalpy of reaction NdSO4+
-#	Enthalpy of formation:	-379.1 kcal/mol
+          -delta_H 20.0832 kJ/mol # Calculated enthalpy of reaction NdSO4+
+#         Enthalpy of formation:        -379.1 kcal/mol
         -analytic 3.0267e+2 8.5362e-2 -8.9211e+3 -1.1902e+2 -1.3929e+2
 #       -Range:  0-300
 
 2 HAcetate + Ni+2 = Ni(Acetate)2 + 2 H+
         -llnl_gamma 3
         log_k -7.1908
-	-delta_H -25.8571 kJ/mol # Calculated enthalpy of reaction Ni(Acetate)2
-#	Enthalpy of formation:	-251.28 kcal/mol
+          -delta_H -25.8571 kJ/mol # Calculated enthalpy of reaction Ni(Acetate)2
+#         Enthalpy of formation:        -251.28 kcal/mol
         -analytic -2.966e+1 1.0643e-3 -1.006e+3 7.9358e+0 5.2562e+5
 #       -Range:  0-300
 
 3 HAcetate + Ni+2 = Ni(Acetate)3- + 3 H+
         -llnl_gamma 4
         log_k -11.3543
-	-delta_H -53.6807 kJ/mol # Calculated enthalpy of reaction Ni(Acetate)3-
-#	Enthalpy of formation:	-374.03 kcal/mol
+          -delta_H -53.6807 kJ/mol # Calculated enthalpy of reaction Ni(Acetate)3-
+#         Enthalpy of formation:        -374.03 kcal/mol
         -analytic 5.085e+1 -8.2435e-3 -1.3049e+4 -1.541e+1 1.9704e+6
 #       -Range:  0-300
 
 2 NH3 + Ni+2 = Ni(NH3)2+2
         -llnl_gamma 4.5
         log_k 5.0598
-	-delta_H -29.7505 kJ/mol # Calculated enthalpy of reaction Ni(NH3)2+2
-#	Enthalpy of formation:	-246.398 kJ/mol
+          -delta_H -29.7505 kJ/mol # Calculated enthalpy of reaction Ni(NH3)2+2
+#         Enthalpy of formation:        -246.398 kJ/mol
         -analytic 1.0002e+2 5.2896e-3 -2.5967e+3 -3.5485e+1 -4.0548e+1
 #       -Range:  0-300
 
 6 NH3 + Ni+2 = Ni(NH3)6+2
         -llnl_gamma 4.5
         log_k 8.7344
-	-delta_H -88.0436 kJ/mol # Calculated enthalpy of reaction Ni(NH3)6+2
-#	Enthalpy of formation:	-630.039 kJ/mol
+          -delta_H -88.0436 kJ/mol # Calculated enthalpy of reaction Ni(NH3)6+2
+#         Enthalpy of formation:        -630.039 kJ/mol
         -analytic 1.9406e+2 -1.3467e-2 -5.2321e+3 -6.6168e+1 -8.1699e+1
 #       -Range:  0-300
 
 2 NO3- + Ni+2 = Ni(NO3)2
         -llnl_gamma 3
         log_k 0.1899
-	-delta_H -1.54153 kJ/mol # Calculated enthalpy of reaction Ni(NO3)2
-#	Enthalpy of formation:	-469.137 kJ/mol
+          -delta_H -1.54153 kJ/mol # Calculated enthalpy of reaction Ni(NO3)2
+#         Enthalpy of formation:        -469.137 kJ/mol
         -analytic -4.2544e+1 -1.0101e-2 1.3496e+3 1.6663e+1 2.2933e+1
 #       -Range:  0-200
 
 2 H2O + Ni+2 = Ni(OH)2 + 2 H+
         -llnl_gamma 3
         log_k -19.9902
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Ni(OH)2
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Ni(OH)2
+#         Enthalpy of formation:        -0 kcal/mol
 
 3 H2O + Ni+2 = Ni(OH)3- + 3 H+
         -llnl_gamma 4
         log_k -30.9852
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Ni(OH)3-
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Ni(OH)3-
+#         Enthalpy of formation:        -0 kcal/mol
 
 2 Ni+2 + H2O = Ni2OH+3 + H+
         -llnl_gamma 5
         log_k -10.7
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Ni2OH+3
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Ni2OH+3
+#         Enthalpy of formation:        -0 kcal/mol
 
 4 Ni+2 + 4 H2O = Ni4(OH)4+4 + 4 H+
         -llnl_gamma 5.5
         log_k -27.6803
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Ni4(OH)4+4
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Ni4(OH)4+4
+#         Enthalpy of formation:        -0 kcal/mol
 
 Ni+2 + Br- = NiBr+
         -llnl_gamma 4
         log_k -0.37
-	-delta_H 0 # Not possible to calculate enthalpy of reaction NiBr+
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction NiBr+
+#         Enthalpy of formation:        -0 kcal/mol
 
 Ni+2 + HAcetate = NiAcetate+ + H+
         -llnl_gamma 4
         log_k -3.3278
-	-delta_H -10.2508 kJ/mol # Calculated enthalpy of reaction NiAcetate+
-#	Enthalpy of formation:	-131.45 kcal/mol
+          -delta_H -10.2508 kJ/mol # Calculated enthalpy of reaction NiAcetate+
+#         Enthalpy of formation:        -131.45 kcal/mol
         -analytic -3.311e+0 1.6895e-3 -1.0556e+3 2.7168e-2 2.635e+5
 #       -Range:  0-300
 
 Ni+2 + Cl- = NiCl+
         -llnl_gamma 4
         log_k -0.9962
-	-delta_H 5.99567 kJ/mol # Calculated enthalpy of reaction NiCl+
-#	Enthalpy of formation:	-51.4 kcal/mol
+          -delta_H 5.99567 kJ/mol # Calculated enthalpy of reaction NiCl+
+#         Enthalpy of formation:        -51.4 kcal/mol
         -analytic 9.537e+1 3.8521e-2 -2.1746e+3 -4.0629e+1 -3.3961e+1
 #       -Range:  0-300
 
 2 HPO4-2 + Ni+2 + H+ = NiHP2O7- + H2O
         -llnl_gamma 4
         log_k 9.268
-	-delta_H 0 # Not possible to calculate enthalpy of reaction NiHP2O7-
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction NiHP2O7-
+#         Enthalpy of formation:        -0 kcal/mol
 
 Ni+2 + NO3- = NiNO3+
         -llnl_gamma 4
         log_k 0.4
-	-delta_H 0 # Not possible to calculate enthalpy of reaction NiNO3+
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction NiNO3+
+#         Enthalpy of formation:        -0 kcal/mol
 
 2 HPO4-2 + Ni+2 = NiP2O7-2 + H2O
         -llnl_gamma 4
         log_k 3.1012
-	-delta_H 9.68819 kJ/mol # Calculated enthalpy of reaction NiP2O7-2
-#	Enthalpy of formation:	-2342.61 kJ/mol
+          -delta_H 9.68819 kJ/mol # Calculated enthalpy of reaction NiP2O7-2
+#         Enthalpy of formation:        -2342.61 kJ/mol
         -analytic 4.6809e+2 1.0985e-1 -1.431e+4 -1.8173e+2 -2.2344e+2
 #       -Range:  0-300
 
 SO4-2 + Ni+2 = NiSO4
         -llnl_gamma 3
         log_k 2.1257
-	-delta_H 2.36814 kJ/mol # Calculated enthalpy of reaction NiSO4
-#	Enthalpy of formation:	-229.734 kcal/mol
+          -delta_H 2.36814 kJ/mol # Calculated enthalpy of reaction NiSO4
+#         Enthalpy of formation:        -229.734 kcal/mol
         -analytic 6.1187e+1 2.4211e-2 -1.218e+3 -2.513e+1 -2.0705e+1
 #       -Range:  0-200
 
 SeO4-2 + Ni+2 = NiSeO4
         -llnl_gamma 3
         log_k 2.67
-	-delta_H 0 # Not possible to calculate enthalpy of reaction NiSeO4
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction NiSeO4
+#         Enthalpy of formation:        -0 kcal/mol
 
 5 HCO3- + Np+4 = Np(CO3)5-6 + 5 H+
         -llnl_gamma 4
         log_k -13.344
-	-delta_H 92.7067 kJ/mol # Calculated enthalpy of reaction Np(CO3)5-6
-#	Enthalpy of formation:	-935.22 kcal/mol
+          -delta_H 92.7067 kJ/mol # Calculated enthalpy of reaction Np(CO3)5-6
+#         Enthalpy of formation:        -935.22 kcal/mol
         -analytic 6.3005e+2 2.3388e-1 -1.8328e+4 -2.6334e+2 -2.8618e+2
 #       -Range:  0-300
 
 2 HPO4-2 + 2 H+ + Np+3 = Np(H2PO4)2+
         -llnl_gamma 4
         log_k 3.7
-	-delta_H -1.55258 kJ/mol # Calculated enthalpy of reaction Np(H2PO4)2+
-#	Enthalpy of formation:	-743.981 kcal/mol
+          -delta_H -1.55258 kJ/mol # Calculated enthalpy of reaction Np(H2PO4)2+
+#         Enthalpy of formation:        -743.981 kcal/mol
         -analytic 7.8161e+2 2.8446e-1 -1.233e+4 -3.3194e+2 -2.1056e+2
 #       -Range: 25-150
 
 3 HPO4-2 + 3 H+ + Np+3 = Np(H2PO4)3
         -llnl_gamma 3
         log_k 5.6
-	-delta_H -21.8575 kJ/mol # Calculated enthalpy of reaction Np(H2PO4)3
-#	Enthalpy of formation:	-1057.65 kcal/mol
+          -delta_H -21.8575 kJ/mol # Calculated enthalpy of reaction Np(H2PO4)3
+#         Enthalpy of formation:        -1057.65 kcal/mol
         -analytic 1.515e+3 4.4939e-1 -3.2766e+4 -6.1975e+2 -5.5934e+2
 #       -Range: 25-150
 
 2 HPO4-2 + Np+4 = Np(HPO4)2
         -llnl_gamma 3
         log_k 23.7
-	-delta_H -35.24 kJ/mol # Calculated enthalpy of reaction Np(HPO4)2
-#	Enthalpy of formation:	-758.94 kcal/mol
+          -delta_H -35.24 kJ/mol # Calculated enthalpy of reaction Np(HPO4)2
+#         Enthalpy of formation:        -758.94 kcal/mol
         -analytic 4.7722e+2 2.1099e-1 -4.7296e+3 -2.0229e+2 -8.0831e+1
 #       -Range: 25-150
 
 3 HPO4-2 + Np+4 = Np(HPO4)3-2
         -llnl_gamma 4
         log_k 33.4
-	-delta_H -44.9093 kJ/mol # Calculated enthalpy of reaction Np(HPO4)3-2
-#	Enthalpy of formation:	-1070.07 kcal/mol
+          -delta_H -44.9093 kJ/mol # Calculated enthalpy of reaction Np(HPO4)3-2
+#         Enthalpy of formation:        -1070.07 kcal/mol
         -analytic -1.5951e+3 -3.6579e-1 5.1343e+4 6.3262e+2 8.7619e+2
 #       -Range: 25-150
 
 4 HPO4-2 + Np+4 = Np(HPO4)4-4
         -llnl_gamma 4
         log_k 43.2
-	-delta_H -67.0803 kJ/mol # Calculated enthalpy of reaction Np(HPO4)4-4
-#	Enthalpy of formation:	-1384.18 kcal/mol
+          -delta_H -67.0803 kJ/mol # Calculated enthalpy of reaction Np(HPO4)4-4
+#         Enthalpy of formation:        -1384.18 kcal/mol
         -analytic 5.8359e+3 1.5194e+0 -1.6349e+5 -2.3025e+3 -2.7903e+3
 #       -Range: 25-150
 
 5 HPO4-2 + Np+4 = Np(HPO4)5-6
         -llnl_gamma 4
         log_k 52
-	-delta_H -83.5401 kJ/mol # Calculated enthalpy of reaction Np(HPO4)5-6
-#	Enthalpy of formation:	-1696.93 kcal/mol
+          -delta_H -83.5401 kJ/mol # Calculated enthalpy of reaction Np(HPO4)5-6
+#         Enthalpy of formation:        -1696.93 kcal/mol
         -analytic -1.8082e+3 -2.0018e-1 7.5155e+4 6.74e+2 1.2824e+3
 #       -Range: 25-150
 
 2 H2O + Np+4 = Np(OH)2+2 + 2 H+
         -llnl_gamma 4.5
         log_k -2.8
-	-delta_H 77.0669 kJ/mol # Calculated enthalpy of reaction Np(OH)2+2
-#	Enthalpy of formation:	-251.102 kcal/mol
+          -delta_H 77.0669 kJ/mol # Calculated enthalpy of reaction Np(OH)2+2
+#         Enthalpy of formation:        -251.102 kcal/mol
         -analytic 2.9299e+3 6.5812e-1 -9.5085e+4 -1.1356e+3 -1.6227e+3
 #       -Range: 25-150
 
 3 H2O + Np+4 = Np(OH)3+ + 3 H+
         -llnl_gamma 4
         log_k -5.8
-	-delta_H 99.5392 kJ/mol # Calculated enthalpy of reaction Np(OH)3+
-#	Enthalpy of formation:	-314.048 kcal/mol
+          -delta_H 99.5392 kJ/mol # Calculated enthalpy of reaction Np(OH)3+
+#         Enthalpy of formation:        -314.048 kcal/mol
         -analytic -4.7723e+3 -1.181e+0 1.3545e+5 1.885e+3 2.3117e+3
 #       -Range: 25-150
 
 4 H2O + Np+4 = Np(OH)4 + 4 H+
         -llnl_gamma 3
         log_k -9.6
-	-delta_H 109.585 kJ/mol # Calculated enthalpy of reaction Np(OH)4
-#	Enthalpy of formation:	-379.964 kcal/mol
+          -delta_H 109.585 kJ/mol # Calculated enthalpy of reaction Np(OH)4
+#         Enthalpy of formation:        -379.964 kcal/mol
         -analytic -5.5904e+3 -1.3639e+0 1.6112e+5 2.2013e+3 2.7498e+3
 #       -Range: 25-150
 
 2 SO4-2 + Np+4 = Np(SO4)2
         -llnl_gamma 3
         log_k 9.9
-	-delta_H 40.005 kJ/mol # Calculated enthalpy of reaction Np(SO4)2
-#	Enthalpy of formation:	-558.126 kcal/mol
+          -delta_H 40.005 kJ/mol # Calculated enthalpy of reaction Np(SO4)2
+#         Enthalpy of formation:        -558.126 kcal/mol
         -analytic -9.0765e+2 -1.8494e-1 2.7951e+4 3.5521e+2 4.7702e+2
 #       -Range: 25-150
 
 Np+4 + Cl- = NpCl+3
         -llnl_gamma 5
         log_k 0.2
-	-delta_H 20.3737 kJ/mol # Calculated enthalpy of reaction NpCl+3
-#	Enthalpy of formation:	-167.951 kcal/mol
+          -delta_H 20.3737 kJ/mol # Calculated enthalpy of reaction NpCl+3
+#         Enthalpy of formation:        -167.951 kcal/mol
         -analytic 8.3169e+2 2.6267e-1 -2.1618e+4 -3.3838e+2 -3.6898e+2
 #       -Range: 25-150
 
 2 Cl- + Np+4 = NpCl2+2
         -llnl_gamma 4.5
         log_k -0.1
-	-delta_H 94.5853 kJ/mol # Calculated enthalpy of reaction NpCl2+2
-#	Enthalpy of formation:	-190.147 kcal/mol
+          -delta_H 94.5853 kJ/mol # Calculated enthalpy of reaction NpCl2+2
+#         Enthalpy of formation:        -190.147 kcal/mol
         -analytic -1.5751e+3 -3.8759e-1 4.2054e+4 6.2619e+2 7.1777e+2
 #       -Range: 25-150
 
 Np+4 + F- = NpF+3
         -llnl_gamma 5
         log_k 8.7
-	-delta_H -3.43746 kJ/mol # Calculated enthalpy of reaction NpF+3
-#	Enthalpy of formation:	-213.859 kcal/mol
+          -delta_H -3.43746 kJ/mol # Calculated enthalpy of reaction NpF+3
+#         Enthalpy of formation:        -213.859 kcal/mol
         -analytic 2.7613e+0 1.3498e-3 -1.6411e+3 2.9074e+0 3.4192e+5
 #       -Range: 25-150
 
 2 F- + Np+4 = NpF2+2
         -llnl_gamma 4.5
         log_k 15.4
-	-delta_H 6.03094 kJ/mol # Calculated enthalpy of reaction NpF2+2
-#	Enthalpy of formation:	-291.746 kcal/mol
+          -delta_H 6.03094 kJ/mol # Calculated enthalpy of reaction NpF2+2
+#         Enthalpy of formation:        -291.746 kcal/mol
         -analytic -2.6793e+2 -4.2056e-2 9.7952e+3 1.0629e+2 1.6715e+2
 #       -Range: 25-150
 
 Np+3 + HPO4-2 + H+ = NpH2PO4+2
         -llnl_gamma 4.5
         log_k 2.4
-	-delta_H 6.0874 kJ/mol # Calculated enthalpy of reaction NpH2PO4+2
-#	Enthalpy of formation:	-433.34 kcal/mol
+          -delta_H 6.0874 kJ/mol # Calculated enthalpy of reaction NpH2PO4+2
+#         Enthalpy of formation:        -433.34 kcal/mol
         -analytic 6.0731e+3 1.4733e+0 -1.7919e+5 -2.388e+3 -3.0582e+3
 #       -Range: 25-150
 
 Np+4 + HPO4-2 = NpHPO4+2
         -llnl_gamma 4.5
         log_k 12.9
-	-delta_H 7.54554 kJ/mol # Calculated enthalpy of reaction NpHPO4+2
-#	Enthalpy of formation:	-439.899 kcal/mol
+          -delta_H 7.54554 kJ/mol # Calculated enthalpy of reaction NpHPO4+2
+#         Enthalpy of formation:        -439.899 kcal/mol
         -analytic -7.2792e+3 -1.7476e+0 2.177e+5 2.8624e+3 3.7154e+3
 #       -Range: 25-150
 
 2 HCO3- + NpO2+2 = NpO2(CO3)2-2 + 2 H+
         -llnl_gamma 4
         log_k -6.6576
-	-delta_H 57.2588 kJ/mol # Calculated enthalpy of reaction NpO2(CO3)2-2
-#	Enthalpy of formation:	-521.77 kcal/mol
+          -delta_H 57.2588 kJ/mol # Calculated enthalpy of reaction NpO2(CO3)2-2
+#         Enthalpy of formation:        -521.77 kcal/mol
         -analytic 2.6597e+2 7.585e-2 -9.9987e+3 -1.0576e+2 -1.561e+2
 #       -Range:  0-300
 
 2 HCO3- + NpO2+ = NpO2(CO3)2-3 + 2 H+
         -llnl_gamma 4
         log_k -13.6576
-	-delta_H 58.1553 kJ/mol # Calculated enthalpy of reaction NpO2(CO3)2-3
-#	Enthalpy of formation:	-549.642 kcal/mol
+          -delta_H 58.1553 kJ/mol # Calculated enthalpy of reaction NpO2(CO3)2-3
+#         Enthalpy of formation:        -549.642 kcal/mol
         -analytic 2.6012e+2 7.3174e-2 -1.025e+4 -1.0556e+2 -1.6002e+2
 #       -Range:  0-300
 
 3 HCO3- + NpO2+ = NpO2(CO3)3-5 + 3 H+
         -llnl_gamma 4
         log_k -22.4864
-	-delta_H 70.176 kJ/mol # Calculated enthalpy of reaction NpO2(CO3)3-5
-#	Enthalpy of formation:	-711.667 kcal/mol
+          -delta_H 70.176 kJ/mol # Calculated enthalpy of reaction NpO2(CO3)3-5
+#         Enthalpy of formation:        -711.667 kcal/mol
         -analytic 3.7433e+2 1.2938e-1 -1.2791e+4 -1.5861e+2 -1.997e+2
 #       -Range:  0-300
 
 3 HCO3- + NpO2+2 = NpO2(CO3)3-4 + 3 H+
         -llnl_gamma 4
         log_k -10.5864
-	-delta_H 3.14711 kJ/mol # Calculated enthalpy of reaction NpO2(CO3)3-4
-#	Enthalpy of formation:	-699.601 kcal/mol
+          -delta_H 3.14711 kJ/mol # Calculated enthalpy of reaction NpO2(CO3)3-4
+#         Enthalpy of formation:        -699.601 kcal/mol
         -analytic 3.7956e+2 1.1163e-1 -1.0607e+4 -1.5674e+2 -1.6562e+2
 #       -Range:  0-300
 
 NpO2+ + HCO3- = NpO2CO3- + H+
         -llnl_gamma 4
         log_k -5.7288
-	-delta_H 69.1634 kJ/mol # Calculated enthalpy of reaction NpO2CO3-
-#	Enthalpy of formation:	-382.113 kcal/mol
+          -delta_H 69.1634 kJ/mol # Calculated enthalpy of reaction NpO2CO3-
+#         Enthalpy of formation:        -382.113 kcal/mol
         -analytic 1.4634e+2 2.6576e-2 -8.2036e+3 -5.3534e+1 -1.2805e+2
 #       -Range:  0-300
 
 NpO2+ + Cl- = NpO2Cl
         -llnl_gamma 3
         log_k -0.4
-	-delta_H 15.4492 kJ/mol # Calculated enthalpy of reaction NpO2Cl
-#	Enthalpy of formation:	-269.986 kcal/mol
+          -delta_H 15.4492 kJ/mol # Calculated enthalpy of reaction NpO2Cl
+#         Enthalpy of formation:        -269.986 kcal/mol
         -analytic 4.5109e+2 9.0437e-2 -1.5453e+4 -1.7241e+2 -2.6371e+2
 #       -Range: 25-150
 
 NpO2+2 + Cl- = NpO2Cl+
         -llnl_gamma 4
         log_k -0.2
-	-delta_H 11.6239 kJ/mol # Calculated enthalpy of reaction NpO2Cl+
-#	Enthalpy of formation:	-242.814 kcal/mol
+          -delta_H 11.6239 kJ/mol # Calculated enthalpy of reaction NpO2Cl+
+#         Enthalpy of formation:        -242.814 kcal/mol
         -analytic -1.2276e+3 -2.5435e-1 3.8507e+4 4.7447e+2 6.5715e+2
 #       -Range: 25-150
 
 NpO2+ + F- = NpO2F
         -llnl_gamma 3
         log_k 1
-	-delta_H 34.2521 kJ/mol # Calculated enthalpy of reaction NpO2F
-#	Enthalpy of formation:	-305.709 kcal/mol
+          -delta_H 34.2521 kJ/mol # Calculated enthalpy of reaction NpO2F
+#         Enthalpy of formation:        -305.709 kcal/mol
         -analytic -1.9364e+2 -4.4083e-2 4.5602e+3 7.7791e+1 7.784e+1
 #       -Range: 25-150
 
 NpO2+2 + F- = NpO2F+
         -llnl_gamma 4
         log_k 4.6
-	-delta_H 0.883568 kJ/mol # Calculated enthalpy of reaction NpO2F+
-#	Enthalpy of formation:	-285.598 kcal/mol
+          -delta_H 0.883568 kJ/mol # Calculated enthalpy of reaction NpO2F+
+#         Enthalpy of formation:        -285.598 kcal/mol
         -analytic 9.632e+2 2.4799e-1 -2.7614e+4 -3.7985e+2 -4.7128e+2
 #       -Range: 25-150
 
 2 F- + NpO2+2 = NpO2F2
         -llnl_gamma 3
         log_k 7.8
-	-delta_H 2.60319 kJ/mol # Calculated enthalpy of reaction NpO2F2
-#	Enthalpy of formation:	-365.337 kcal/mol
+          -delta_H 2.60319 kJ/mol # Calculated enthalpy of reaction NpO2F2
+#         Enthalpy of formation:        -365.337 kcal/mol
         -analytic 1.9648e+2 6.4083e-2 -4.5601e+3 -7.779e+1 -7.784e+1
 #       -Range: 25-150
 
 NpO2+ + HPO4-2 + H+ = NpO2H2PO4
         -llnl_gamma 3
         log_k 0.6
-	-delta_H 18.717 kJ/mol # Calculated enthalpy of reaction NpO2H2PO4
-#	Enthalpy of formation:	-538.087 kcal/mol
+          -delta_H 18.717 kJ/mol # Calculated enthalpy of reaction NpO2H2PO4
+#         Enthalpy of formation:        -538.087 kcal/mol
         -analytic 1.089e+3 2.7738e-1 -3.0654e+4 -4.3171e+2 -5.2317e+2
 #       -Range: 25-150
 
 NpO2+2 + HPO4-2 + H+ = NpO2H2PO4+
         -llnl_gamma 4
         log_k 2.3
-	-delta_H 9.31014 kJ/mol # Calculated enthalpy of reaction NpO2H2PO4+
-#	Enthalpy of formation:	-512.249 kcal/mol
+          -delta_H 9.31014 kJ/mol # Calculated enthalpy of reaction NpO2H2PO4+
+#         Enthalpy of formation:        -512.249 kcal/mol
         -analytic -5.6996e+3 -1.4008e+0 1.6898e+5 2.2441e+3 2.8838e+3
 #       -Range: 25-150
 
 NpO2+2 + HPO4-2 = NpO2HPO4
         -llnl_gamma 3
         log_k 8.2
-	-delta_H -6.47609 kJ/mol # Calculated enthalpy of reaction NpO2HPO4
-#	Enthalpy of formation:	-516.022 kcal/mol
+          -delta_H -6.47609 kJ/mol # Calculated enthalpy of reaction NpO2HPO4
+#         Enthalpy of formation:        -516.022 kcal/mol
         -analytic 4.8515e+3 1.2189e+0 -1.4069e+5 -1.9135e+3 -2.4011e+3
 #       -Range: 25-150
 
 NpO2+ + HPO4-2 = NpO2HPO4-
         -llnl_gamma 4
         log_k 3.5
-	-delta_H 49.8668 kJ/mol # Calculated enthalpy of reaction NpO2HPO4-
-#	Enthalpy of formation:	-530.642 kcal/mol
+          -delta_H 49.8668 kJ/mol # Calculated enthalpy of reaction NpO2HPO4-
+#         Enthalpy of formation:        -530.642 kcal/mol
         -analytic -4.1705e+3 -9.9302e-1 1.2287e+5 1.6399e+3 2.0969e+3
 #       -Range: 25-150
 
 NpO2+ + H2O = NpO2OH + H+
         -llnl_gamma 3
         log_k -8.9
-	-delta_H 43.6285 kJ/mol # Calculated enthalpy of reaction NpO2OH
-#	Enthalpy of formation:	-291.635 kcal/mol
+          -delta_H 43.6285 kJ/mol # Calculated enthalpy of reaction NpO2OH
+#         Enthalpy of formation:        -291.635 kcal/mol
         -analytic -4.571e+2 -1.2286e-1 1.064e+4 1.8151e+2 1.8163e+2
 #       -Range: 25-150
 
 NpO2+2 + H2O = NpO2OH+ + H+
         -llnl_gamma 4
         log_k -5.2
-	-delta_H 43.3805 kJ/mol # Calculated enthalpy of reaction NpO2OH+
-#	Enthalpy of formation:	-263.608 kcal/mol
+          -delta_H 43.3805 kJ/mol # Calculated enthalpy of reaction NpO2OH+
+#         Enthalpy of formation:        -263.608 kcal/mol
         -analytic 1.7485e+2 4.0017e-2 -7.5154e+3 -6.7399e+1 -1.2823e+2
 #       -Range: 25-150
 
 SO4-2 + NpO2+2 = NpO2SO4
         -llnl_gamma 3
         log_k 3.3
-	-delta_H 19.8789 kJ/mol # Calculated enthalpy of reaction NpO2SO4
-#	Enthalpy of formation:	-418.308 kcal/mol
+          -delta_H 19.8789 kJ/mol # Calculated enthalpy of reaction NpO2SO4
+#         Enthalpy of formation:        -418.308 kcal/mol
         -analytic -1.5624e+2 7.3296e-3 6.7555e+3 5.4435e+1 1.1527e+2
 #       -Range: 25-150
 
 SO4-2 + NpO2+ = NpO2SO4-
         -llnl_gamma 4
         log_k 0.4
-	-delta_H 19.1395 kJ/mol # Calculated enthalpy of reaction NpO2SO4-
-#	Enthalpy of formation:	-446.571 kcal/mol
+          -delta_H 19.1395 kJ/mol # Calculated enthalpy of reaction NpO2SO4-
+#         Enthalpy of formation:        -446.571 kcal/mol
         -analytic -3.1804e+2 -9.3472e-2 7.6002e+3 1.2965e+2 1.2973e+2
 #       -Range: 25-150
 
 Np+3 + H2O = NpOH+2 + H+
         -llnl_gamma 4.5
         log_k -7
-	-delta_H 50.1031 kJ/mol # Calculated enthalpy of reaction NpOH+2
-#	Enthalpy of formation:	-182.322 kcal/mol
+          -delta_H 50.1031 kJ/mol # Calculated enthalpy of reaction NpOH+2
+#         Enthalpy of formation:        -182.322 kcal/mol
         -analytic 1.4062e+2 3.2671e-2 -6.7555e+3 -5.4435e+1 -1.1526e+2
 #       -Range: 25-150
 
 Np+4 + H2O = NpOH+3 + H+
         -llnl_gamma 5
         log_k -1
-	-delta_H 51.0089 kJ/mol # Calculated enthalpy of reaction NpOH+3
-#	Enthalpy of formation:	-189.013 kcal/mol
+          -delta_H 51.0089 kJ/mol # Calculated enthalpy of reaction NpOH+3
+#         Enthalpy of formation:        -189.013 kcal/mol
         -analytic -1.8373e+2 -5.2443e-2 2.7025e+3 7.6503e+1 4.6154e+1
 #       -Range: 25-150
 
 SO4-2 + Np+4 = NpSO4+2
         -llnl_gamma 4.5
         log_k 5.5
-	-delta_H 20.7377 kJ/mol # Calculated enthalpy of reaction NpSO4+2
-#	Enthalpy of formation:	-345.331 kcal/mol
+          -delta_H 20.7377 kJ/mol # Calculated enthalpy of reaction NpSO4+2
+#         Enthalpy of formation:        -345.331 kcal/mol
         -analytic 3.9477e+2 1.1981e-1 -1.0978e+4 -1.5687e+2 -1.8736e+2
 #       -Range: 25-150
 
 H2O = OH- + H+
         -llnl_gamma 3.5
         log_k -13.9951
-	-delta_H 55.8146 kJ/mol # Calculated enthalpy of reaction OH-
-#	Enthalpy of formation:	-54.977 kcal/mol
+          -delta_H 55.8146 kJ/mol # Calculated enthalpy of reaction OH-
+#         Enthalpy of formation:        -54.977 kcal/mol
         -analytic -6.7506e+1 -3.0619e-2 -1.9901e+3 2.8004e+1 -3.1033e+1
 #       -Range:  0-300
 
 2 HPO4-2 = P2O7-4 + H2O
         -llnl_gamma 4
         log_k -3.7463
-	-delta_H 27.2256 kJ/mol # Calculated enthalpy of reaction P2O7-4
-#	Enthalpy of formation:	-2271.1 kJ/mol
+          -delta_H 27.2256 kJ/mol # Calculated enthalpy of reaction P2O7-4
+#         Enthalpy of formation:        -2271.1 kJ/mol
         -analytic 4.0885e+2 1.3243e-1 -1.1373e+4 -1.6727e+2 -1.7758e+2
 #       -Range:  0-300
 
 3 H+ + HPO4-2 = PH4+ + 2 O2
         -llnl_gamma 4
         log_k -212.7409
-	-delta_H 0 # Not possible to calculate enthalpy of reaction PH4+
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction PH4+
+#         Enthalpy of formation:        -0 kcal/mol
 
 HPO4-2 + H+ + F- = PO3F-2 + H2O
         -llnl_gamma 4
         log_k 7.1993
-	-delta_H 0 # Not possible to calculate enthalpy of reaction PO3F-2
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction PO3F-2
+#         Enthalpy of formation:        -0 kcal/mol
 
 HPO4-2 = PO4-3 + H+
         -llnl_gamma 4
         log_k -12.3218
-	-delta_H 14.7068 kJ/mol # Calculated enthalpy of reaction PO4-3
-#	Enthalpy of formation:	-305.3 kcal/mol
+          -delta_H 14.7068 kJ/mol # Calculated enthalpy of reaction PO4-3
+#         Enthalpy of formation:        -305.3 kcal/mol
         -analytic -7.617e+1 -3.3574e-2 1.3405e+2 2.9658e+1 2.114e+0
 #       -Range:  0-300
 
 2 BrO3- + Pb+2 = Pb(BrO3)2
         -llnl_gamma 3
         log_k 5.1939
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Pb(BrO3)2
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Pb(BrO3)2
+#         Enthalpy of formation:        -0 kcal/mol
 
 2 HAcetate + Pb+2 = Pb(Acetate)2 + 2 H+
         -llnl_gamma 3
         log_k -6.1133
-	-delta_H 10.5437 kJ/mol # Calculated enthalpy of reaction Pb(Acetate)2
-#	Enthalpy of formation:	-229.46 kcal/mol
+          -delta_H 10.5437 kJ/mol # Calculated enthalpy of reaction Pb(Acetate)2
+#         Enthalpy of formation:        -229.46 kcal/mol
         -analytic -1.7315e+1 -1.0618e-3 -3.6365e+3 6.9263e+0 5.8659e+5
 #       -Range:  0-300
 
 3 HAcetate + Pb+2 = Pb(Acetate)3- + 3 H+
         -llnl_gamma 4
         log_k -8.972
-	-delta_H -2.84512 kJ/mol # Calculated enthalpy of reaction Pb(Acetate)3-
-#	Enthalpy of formation:	-348.76 kcal/mol
+          -delta_H -2.84512 kJ/mol # Calculated enthalpy of reaction Pb(Acetate)3-
+#         Enthalpy of formation:        -348.76 kcal/mol
         -analytic 1.2417e+1 -3.1481e-3 -9.4152e+3 -1.6846e+0 1.3623e+6
 #       -Range:  0-300
 
 2 HCO3- + Pb+2 = Pb(CO3)2-2 + 2 H+
         -llnl_gamma 4
         log_k -11.2576
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Pb(CO3)2-2
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Pb(CO3)2-2
+#         Enthalpy of formation:        -0 kcal/mol
 
 2 ClO3- + Pb+2 = Pb(ClO3)2
         -llnl_gamma 3
         log_k -0.5133
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Pb(ClO3)2
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Pb(ClO3)2
+#         Enthalpy of formation:        -0 kcal/mol
 
 2 H2O + Pb+2 = Pb(OH)2 + 2 H+
         -llnl_gamma 3
         log_k -17.0902
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Pb(OH)2
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Pb(OH)2
+#         Enthalpy of formation:        -0 kcal/mol
 
 3 H2O + Pb+2 = Pb(OH)3- + 3 H+
         -llnl_gamma 4
         log_k -28.0852
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Pb(OH)3-
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Pb(OH)3-
+#         Enthalpy of formation:        -0 kcal/mol
 
 2 Thiocyanate- + Pb+2 = Pb(Thiocyanate)2
         -llnl_gamma 3
         log_k 1.2455
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Pb(Thiocyanate)2
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Pb(Thiocyanate)2
+#         Enthalpy of formation:        -0 kcal/mol
 
 2 Pb+2 + H2O = Pb2OH+3 + H+
         -llnl_gamma 5
         log_k -6.3951
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Pb2OH+3
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Pb2OH+3
+#         Enthalpy of formation:        -0 kcal/mol
 
 4 H2O + 3 Pb+2 = Pb3(OH)4+2 + 4 H+
         -llnl_gamma 4.5
         log_k -23.8803
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Pb3(OH)4+2
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Pb3(OH)4+2
+#         Enthalpy of formation:        -0 kcal/mol
 
 4 Pb+2 + 4 H2O = Pb4(OH)4+4 + 4 H+
         -llnl_gamma 5.5
         log_k -20.8803
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Pb4(OH)4+4
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Pb4(OH)4+4
+#         Enthalpy of formation:        -0 kcal/mol
 
 8 H2O + 6 Pb+2 = Pb6(OH)8+4 + 8 H+
         -llnl_gamma 5.5
         log_k -43.5606
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Pb6(OH)8+4
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Pb6(OH)8+4
+#         Enthalpy of formation:        -0 kcal/mol
 
 Pb+2 + Br- = PbBr+
         -llnl_gamma 4
         log_k 1.1831
-	-delta_H 0 # Not possible to calculate enthalpy of reaction PbBr+
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction PbBr+
+#         Enthalpy of formation:        -0 kcal/mol
 
 2 Br- + Pb+2 = PbBr2
         -llnl_gamma 3
         log_k 1.5062
-	-delta_H 0 # Not possible to calculate enthalpy of reaction PbBr2
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction PbBr2
+#         Enthalpy of formation:        -0 kcal/mol
 
 3 Br- + Pb+2 = PbBr3-
         -llnl_gamma 4
         log_k 1.2336
-	-delta_H 0 # Not possible to calculate enthalpy of reaction PbBr3-
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction PbBr3-
+#         Enthalpy of formation:        -0 kcal/mol
 
 Pb+2 + BrO3- = PbBrO3+
         -llnl_gamma 4
         log_k 1.9373
-	-delta_H 0 # Not possible to calculate enthalpy of reaction PbBrO3+
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction PbBrO3+
+#         Enthalpy of formation:        -0 kcal/mol
 
 Pb+2 + HAcetate = PbAcetate+ + H+
         -llnl_gamma 4
         log_k -2.3603
-	-delta_H -2.33147e-15 kJ/mol # Calculated enthalpy of reaction PbAcetate+
-#	Enthalpy of formation:	-115.88 kcal/mol
+          -delta_H -2.33147e-15 kJ/mol # Calculated enthalpy of reaction PbAcetate+
+#         Enthalpy of formation:        -115.88 kcal/mol
         -analytic -2.6822e+1 1.0992e-3 7.3688e+2 8.4407e+0 7.0266e+4
 #       -Range:  0-300
 
 Pb+2 + HCO3- = PbCO3 + H+
         -llnl_gamma 3
         log_k -3.7488
-	-delta_H 0 # Not possible to calculate enthalpy of reaction PbCO3
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction PbCO3
+#         Enthalpy of formation:        -0 kcal/mol
 
 Pb+2 + Cl- = PbCl+
         -llnl_gamma 4
         log_k 1.4374
-	-delta_H 4.53127 kJ/mol # Calculated enthalpy of reaction PbCl+
-#	Enthalpy of formation:	-38.63 kcal/mol
+          -delta_H 4.53127 kJ/mol # Calculated enthalpy of reaction PbCl+
+#         Enthalpy of formation:        -38.63 kcal/mol
         -analytic 1.1948e+2 4.3527e-2 -2.7666e+3 -4.919e+1 -4.3206e+1
 #       -Range:  0-300
 
 2 Cl- + Pb+2 = PbCl2
         -llnl_gamma 3
         log_k 2.0026
-	-delta_H 8.14206 kJ/mol # Calculated enthalpy of reaction PbCl2
-#	Enthalpy of formation:	-77.7 kcal/mol
+          -delta_H 8.14206 kJ/mol # Calculated enthalpy of reaction PbCl2
+#         Enthalpy of formation:        -77.7 kcal/mol
         -analytic 2.2537e+2 7.7574e-2 -5.5112e+3 -9.2131e+1 -8.6064e+1
 #       -Range:  0-300
 
 3 Cl- + Pb+2 = PbCl3-
         -llnl_gamma 4
         log_k 1.6881
-	-delta_H 7.86174 kJ/mol # Calculated enthalpy of reaction PbCl3-
-#	Enthalpy of formation:	-117.7 kcal/mol
+          -delta_H 7.86174 kJ/mol # Calculated enthalpy of reaction PbCl3-
+#         Enthalpy of formation:        -117.7 kcal/mol
         -analytic 2.5254e+2 8.9159e-2 -6.0116e+3 -1.0395e+2 -9.388e+1
 #       -Range:  0-300
 
 4 Cl- + Pb+2 = PbCl4-2
         -llnl_gamma 4
         log_k 1.4909
-	-delta_H -7.18811 kJ/mol # Calculated enthalpy of reaction PbCl4-2
-#	Enthalpy of formation:	-161.23 kcal/mol
+          -delta_H -7.18811 kJ/mol # Calculated enthalpy of reaction PbCl4-2
+#         Enthalpy of formation:        -161.23 kcal/mol
         -analytic 1.4048e+2 7.6332e-2 -1.1507e+3 -6.3786e+1 -1.7997e+1
 #       -Range:  0-300
 
 Pb+2 + ClO3- = PbClO3+
         -llnl_gamma 4
         log_k -0.2208
-	-delta_H 0 # Not possible to calculate enthalpy of reaction PbClO3+
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction PbClO3+
+#         Enthalpy of formation:        -0 kcal/mol
 
 Pb+2 + F- = PbF+
         -llnl_gamma 4
         log_k 0.8284
-	-delta_H 0 # Not possible to calculate enthalpy of reaction PbF+
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction PbF+
+#         Enthalpy of formation:        -0 kcal/mol
 
 2 F- + Pb+2 = PbF2
         -llnl_gamma 3
         log_k 1.6132
-	-delta_H 0 # Not possible to calculate enthalpy of reaction PbF2
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction PbF2
+#         Enthalpy of formation:        -0 kcal/mol
 
 Pb+2 + HPO4-2 + H+ = PbH2PO4+
         -llnl_gamma 4
         log_k 1.5
-	-delta_H 0 # Not possible to calculate enthalpy of reaction PbH2PO4+
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction PbH2PO4+
+#         Enthalpy of formation:        -0 kcal/mol
 
 Pb+2 + HPO4-2 = PbHPO4
         -llnl_gamma 3
         log_k 3.1
-	-delta_H 0 # Not possible to calculate enthalpy of reaction PbHPO4
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction PbHPO4
+#         Enthalpy of formation:        -0 kcal/mol
 
 Pb+2 + I- = PbI+
         -llnl_gamma 4
         log_k 1.9597
-	-delta_H 0 # Not possible to calculate enthalpy of reaction PbI+
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction PbI+
+#         Enthalpy of formation:        -0 kcal/mol
 
 2 I- + Pb+2 = PbI2
         -llnl_gamma 3
         log_k 2.7615
-	-delta_H 0 # Not possible to calculate enthalpy of reaction PbI2
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction PbI2
+#         Enthalpy of formation:        -0 kcal/mol
 
 3 I- + Pb+2 = PbI3-
         -llnl_gamma 4
         log_k 3.3355
-	-delta_H 0 # Not possible to calculate enthalpy of reaction PbI3-
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction PbI3-
+#         Enthalpy of formation:        -0 kcal/mol
 
 4 I- + Pb+2 = PbI4-2
         -llnl_gamma 4
         log_k 4.0672
-	-delta_H 0 # Not possible to calculate enthalpy of reaction PbI4-2
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction PbI4-2
+#         Enthalpy of formation:        -0 kcal/mol
 
 Pb+2 + NO3- = PbNO3+
         -llnl_gamma 4
         log_k 1.2271
-	-delta_H 0 # Not possible to calculate enthalpy of reaction PbNO3+
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction PbNO3+
+#         Enthalpy of formation:        -0 kcal/mol
 
 Pb+2 + H2O = PbOH+ + H+
         -llnl_gamma 4
         log_k -7.6951
-	-delta_H 0 # Not possible to calculate enthalpy of reaction PbOH+
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction PbOH+
+#         Enthalpy of formation:        -0 kcal/mol
 
 2 HPO4-2 + Pb+2 = PbP2O7-2 + H2O
         -llnl_gamma 4
         log_k 7.4136
-	-delta_H 0 # Not possible to calculate enthalpy of reaction PbP2O7-2
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction PbP2O7-2
+#         Enthalpy of formation:        -0 kcal/mol
 
 Thiocyanate- + Pb+2 = PbThiocyanate+
         -llnl_gamma 4
         log_k 0.9827
-	-delta_H 0 # Not possible to calculate enthalpy of reaction PbThiocyanate+
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction PbThiocyanate+
+#         Enthalpy of formation:        -0 kcal/mol
 
 Pd+2 + Cl- = PdCl+
         -llnl_gamma 4
         log_k 6.0993
-	-delta_H -31.995 kJ/mol # Calculated enthalpy of reaction PdCl+
-#	Enthalpy of formation:	-5.5 kcal/mol
+          -delta_H -31.995 kJ/mol # Calculated enthalpy of reaction PdCl+
+#         Enthalpy of formation:        -5.5 kcal/mol
         -analytic 7.2852e+1 3.6886e-2 7.3102e+2 -3.2402e+1 1.1385e+1
 #       -Range:  0-300
 
 2 Cl- + Pd+2 = PdCl2
         -llnl_gamma 3
         log_k 10.7327
-	-delta_H -66.1658 kJ/mol # Calculated enthalpy of reaction PdCl2
-#	Enthalpy of formation:	-53.6 kcal/mol
+          -delta_H -66.1658 kJ/mol # Calculated enthalpy of reaction PdCl2
+#         Enthalpy of formation:        -53.6 kcal/mol
         -analytic 1.6849e+2 7.9321e-2 8.2874e+2 -7.4416e+1 1.2882e+1
 #       -Range:  0-300
 
 3 Cl- + Pd+2 = PdCl3-
         -llnl_gamma 4
         log_k 13.0937
-	-delta_H -101.592 kJ/mol # Calculated enthalpy of reaction PdCl3-
-#	Enthalpy of formation:	-102 kcal/mol
+          -delta_H -101.592 kJ/mol # Calculated enthalpy of reaction PdCl3-
+#         Enthalpy of formation:        -102 kcal/mol
         -analytic 4.5978e+1 6.2999e-2 6.9333e+3 -3.0257e+1 1.0817e+2
 #       -Range:  0-300
 
 4 Cl- + Pd+2 = PdCl4-2
         -llnl_gamma 4
         log_k 15.1615
-	-delta_H -152.08 kJ/mol # Calculated enthalpy of reaction PdCl4-2
-#	Enthalpy of formation:	-154 kcal/mol
+          -delta_H -152.08 kJ/mol # Calculated enthalpy of reaction PdCl4-2
+#         Enthalpy of formation:        -154 kcal/mol
         -analytic -3.2209e+1 5.3432e-2 1.218e+4 -3.7814e+0 1.9006e+2
 #       -Range:  0-300
 
 Pd+2 + H2O = PdO + 2 H+
         -llnl_gamma 3
         log_k -2.19
-	-delta_H 6.43081 kJ/mol # Calculated enthalpy of reaction PdO
-#	Enthalpy of formation:	-24.7 kcal/mol
+          -delta_H 6.43081 kJ/mol # Calculated enthalpy of reaction PdO
+#         Enthalpy of formation:        -24.7 kcal/mol
         -analytic 1.3587e+2 2.9292e-2 -4.6645e+3 -5.2997e+1 -7.2825e+1
 #       -Range:  0-300
 
 Pd+2 + H2O = PdOH+ + H+
         -llnl_gamma 4
         log_k -1.0905
-	-delta_H -3.19239 kJ/mol # Calculated enthalpy of reaction PdOH+
-#	Enthalpy of formation:	-27 kcal/mol
+          -delta_H -3.19239 kJ/mol # Calculated enthalpy of reaction PdOH+
+#         Enthalpy of formation:        -27 kcal/mol
         -analytic 1.4291e+1 5.8382e-3 -1.9881e+2 -6.6475e+0 -3.1065e+0
 #       -Range:  0-300
 
 2 HCO3- + Pm+3 = Pm(CO3)2- + 2 H+
         -llnl_gamma 4
         log_k -7.9576
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Pm(CO3)2-
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Pm(CO3)2-
+#         Enthalpy of formation:        -0 kcal/mol
 
 2 HPO4-2 + Pm+3 = Pm(HPO4)2-
         -llnl_gamma 4
         log_k 9.2
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Pm(HPO4)2-
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Pm(HPO4)2-
+#         Enthalpy of formation:        -0 kcal/mol
 
 2 H2O + Pm+3 = Pm(OH)2+ + 2 H+
         -llnl_gamma 4
         log_k -16.7902
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Pm(OH)2+
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Pm(OH)2+
+#         Enthalpy of formation:        -0 kcal/mol
 
 3 H2O + Pm+3 = Pm(OH)3 + 3 H+
         -llnl_gamma 3
         log_k -26.1852
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Pm(OH)3
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Pm(OH)3
+#         Enthalpy of formation:        -0 kcal/mol
 
 2 HPO4-2 + Pm+3 = Pm(PO4)2-3 + 2 H+
         -llnl_gamma 4
         log_k -4.6837
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Pm(PO4)2-3
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Pm(PO4)2-3
+#         Enthalpy of formation:        -0 kcal/mol
 
 2 SO4-2 + Pm+3 = Pm(SO4)2-
         -llnl_gamma 4
         log_k 5.2
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Pm(SO4)2-
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Pm(SO4)2-
+#         Enthalpy of formation:        -0 kcal/mol
 
 Pm+3 + HCO3- = PmCO3+ + H+
         -llnl_gamma 4
         log_k -2.6288
-	-delta_H 0 # Not possible to calculate enthalpy of reaction PmCO3+
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction PmCO3+
+#         Enthalpy of formation:        -0 kcal/mol
 
 Pm+3 + Cl- = PmCl+2
         -llnl_gamma 4.5
         log_k 0.34
-	-delta_H 0 # Not possible to calculate enthalpy of reaction PmCl+2
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction PmCl+2
+#         Enthalpy of formation:        -0 kcal/mol
 
 Pm+3 + F- = PmF+2
         -llnl_gamma 4.5
         log_k 3.8
-	-delta_H 0 # Not possible to calculate enthalpy of reaction PmF+2
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction PmF+2
+#         Enthalpy of formation:        -0 kcal/mol
 
 Pm+3 + HPO4-2 + H+ = PmH2PO4+2
         -llnl_gamma 4.5
         log_k 9.6054
-	-delta_H 0 # Not possible to calculate enthalpy of reaction PmH2PO4+2
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction PmH2PO4+2
+#         Enthalpy of formation:        -0 kcal/mol
 
 Pm+3 + HCO3- = PmHCO3+2
         -llnl_gamma 4.5
         log_k 2.1
-	-delta_H 0 # Not possible to calculate enthalpy of reaction PmHCO3+2
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction PmHCO3+2
+#         Enthalpy of formation:        -0 kcal/mol
 
 Pm+3 + HPO4-2 = PmHPO4+
         -llnl_gamma 4
         log_k 5.5
-	-delta_H 0 # Not possible to calculate enthalpy of reaction PmHPO4+
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction PmHPO4+
+#         Enthalpy of formation:        -0 kcal/mol
 
 Pm+3 + NO3- = PmNO3+2
         -llnl_gamma 4.5
         log_k 1.1
-	-delta_H 0 # Not possible to calculate enthalpy of reaction PmNO3+2
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction PmNO3+2
+#         Enthalpy of formation:        -0 kcal/mol
 
 Pm+3 + H2O = PmOH+2 + H+
         -llnl_gamma 4.5
         log_k -7.9951
-	-delta_H 0 # Not possible to calculate enthalpy of reaction PmOH+2
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction PmOH+2
+#         Enthalpy of formation:        -0 kcal/mol
 
 Pm+3 + HPO4-2 = PmPO4 + H+
         -llnl_gamma 3
         log_k -0.3718
-	-delta_H 0 # Not possible to calculate enthalpy of reaction PmPO4
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction PmPO4
+#         Enthalpy of formation:        -0 kcal/mol
 
 SO4-2 + Pm+3 = PmSO4+
         -llnl_gamma 4
         log_k 3.5
-	-delta_H 0 # Not possible to calculate enthalpy of reaction PmSO4+
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction PmSO4+
+#         Enthalpy of formation:        -0 kcal/mol
 
 2 HAcetate + Pr+3 = Pr(Acetate)2+ + 2 H+
         -llnl_gamma 4
         log_k -4.8525
-	-delta_H -23.8906 kJ/mol # Calculated enthalpy of reaction Pr(Acetate)2+
-#	Enthalpy of formation:	-406.71 kcal/mol
+          -delta_H -23.8906 kJ/mol # Calculated enthalpy of reaction Pr(Acetate)2+
+#         Enthalpy of formation:        -406.71 kcal/mol
         -analytic -1.6464e+1 6.2989e-4 -4.4771e+2 3.6947e+0 3.3816e+5
 #       -Range:  0-300
 
 3 HAcetate + Pr+3 = Pr(Acetate)3 + 3 H+
         -llnl_gamma 3
         log_k -8.2023
-	-delta_H -40.3756 kJ/mol # Calculated enthalpy of reaction Pr(Acetate)3
-#	Enthalpy of formation:	-526.75 kcal/mol
+          -delta_H -40.3756 kJ/mol # Calculated enthalpy of reaction Pr(Acetate)3
+#         Enthalpy of formation:        -526.75 kcal/mol
         -analytic -1.2007e+1 4.9332e-4 0e+0 0e+0 3.2789e+5
 #       -Range:  0-300
 
 2 HCO3- + Pr+3 = Pr(CO3)2- + 2 H+
         -llnl_gamma 4
         log_k -8.1076
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Pr(CO3)2-
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Pr(CO3)2-
+#         Enthalpy of formation:        -0 kcal/mol
 
 2 HPO4-2 + Pr+3 = Pr(HPO4)2-
         -llnl_gamma 4
         log_k 8.9
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Pr(HPO4)2-
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Pr(HPO4)2-
+#         Enthalpy of formation:        -0 kcal/mol
 
 2 HPO4-2 + Pr+3 = Pr(PO4)2-3 + 2 H+
         -llnl_gamma 4
         log_k -5.5637
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Pr(PO4)2-3
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Pr(PO4)2-3
+#         Enthalpy of formation:        -0 kcal/mol
 
 2 SO4-2 + Pr+3 = Pr(SO4)2-
         -llnl_gamma 4
         log_k 4.9
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Pr(SO4)2-
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Pr(SO4)2-
+#         Enthalpy of formation:        -0 kcal/mol
 
 Pr+3 + HAcetate = PrAcetate+2 + H+
         -llnl_gamma 4.5
         log_k -2.0451
-	-delta_H -12.4683 kJ/mol # Calculated enthalpy of reaction PrAcetate+2
-#	Enthalpy of formation:	-287.88 kcal/mol
+          -delta_H -12.4683 kJ/mol # Calculated enthalpy of reaction PrAcetate+2
+#         Enthalpy of formation:        -287.88 kcal/mol
         -analytic -8.5624e+0 9.3878e-4 -5.7551e+2 2.2087e+0 2.4126e+5
 #       -Range:  0-300
 
 Pr+3 + HCO3- = PrCO3+ + H+
         -llnl_gamma 4
         log_k -2.7722
-	-delta_H 92.458 kJ/mol # Calculated enthalpy of reaction PrCO3+
-#	Enthalpy of formation:	-311.6 kcal/mol
+          -delta_H 92.458 kJ/mol # Calculated enthalpy of reaction PrCO3+
+#         Enthalpy of formation:        -311.6 kcal/mol
         -analytic 2.2079e+2 5.2156e-2 -6.5821e+3 -8.7701e+1 -1.0277e+2
 #       -Range:  0-300
 
 Pr+3 + Cl- = PrCl+2
         -llnl_gamma 4.5
         log_k 0.3086
-	-delta_H 14.3637 kJ/mol # Calculated enthalpy of reaction PrCl+2
-#	Enthalpy of formation:	-205.3 kcal/mol
+          -delta_H 14.3637 kJ/mol # Calculated enthalpy of reaction PrCl+2
+#         Enthalpy of formation:        -205.3 kcal/mol
         -analytic 7.5152e+1 3.7446e-2 -1.6661e+3 -3.249e+1 -2.602e+1
 #       -Range:  0-300
 
 2 Cl- + Pr+3 = PrCl2+
         -llnl_gamma 4
         log_k 0.0308
-	-delta_H 20.3593 kJ/mol # Calculated enthalpy of reaction PrCl2+
-#	Enthalpy of formation:	-243.8 kcal/mol
+          -delta_H 20.3593 kJ/mol # Calculated enthalpy of reaction PrCl2+
+#         Enthalpy of formation:        -243.8 kcal/mol
         -analytic 2.2848e+2 8.125e-2 -6.0401e+3 -9.3909e+1 -9.4318e+1
 #       -Range:  0-300
 
 3 Cl- + Pr+3 = PrCl3
         -llnl_gamma 3
         log_k -0.3203
-	-delta_H 14.2214 kJ/mol # Calculated enthalpy of reaction PrCl3
-#	Enthalpy of formation:	-285.2 kcal/mol
+          -delta_H 14.2214 kJ/mol # Calculated enthalpy of reaction PrCl3
+#         Enthalpy of formation:        -285.2 kcal/mol
         -analytic 4.5016e+2 1.3095e-1 -1.2588e+4 -1.8075e+2 -1.9656e+2
 #       -Range:  0-300
 
 4 Cl- + Pr+3 = PrCl4-
         -llnl_gamma 4
         log_k -0.7447
-	-delta_H -4.05011 kJ/mol # Calculated enthalpy of reaction PrCl4-
-#	Enthalpy of formation:	-329.5 kcal/mol
+          -delta_H -4.05011 kJ/mol # Calculated enthalpy of reaction PrCl4-
+#         Enthalpy of formation:        -329.5 kcal/mol
         -analytic 5.4245e+2 1.3647e-1 -1.5564e+4 -2.1485e+2 -2.4302e+2
 #       -Range:  0-300
 
 Pr+3 + F- = PrF+2
         -llnl_gamma 4.5
         log_k 4.2221
-	-delta_H 23.2212 kJ/mol # Calculated enthalpy of reaction PrF+2
-#	Enthalpy of formation:	-243.4 kcal/mol
+          -delta_H 23.2212 kJ/mol # Calculated enthalpy of reaction PrF+2
+#         Enthalpy of formation:        -243.4 kcal/mol
         -analytic 9.5146e+1 4.1115e-2 -2.5463e+3 -3.8236e+1 -3.976e+1
 #       -Range:  0-300
 
 2 F- + Pr+3 = PrF2+
         -llnl_gamma 4
         log_k 7.3447
-	-delta_H 14.644 kJ/mol # Calculated enthalpy of reaction PrF2+
-#	Enthalpy of formation:	-325.6 kcal/mol
+          -delta_H 14.644 kJ/mol # Calculated enthalpy of reaction PrF2+
+#         Enthalpy of formation:        -325.6 kcal/mol
         -analytic 2.4997e+2 8.5251e-2 -6.1908e+3 -9.9912e+1 -9.6675e+1
 #       -Range:  0-300
 
 3 F- + Pr+3 = PrF3
         -llnl_gamma 3
         log_k 9.661
-	-delta_H -6.4852 kJ/mol # Calculated enthalpy of reaction PrF3
-#	Enthalpy of formation:	-410.8 kcal/mol
+          -delta_H -6.4852 kJ/mol # Calculated enthalpy of reaction PrF3
+#         Enthalpy of formation:        -410.8 kcal/mol
         -analytic 4.7885e+2 1.3764e-1 -1.208e+4 -1.898e+2 -1.8864e+2
 #       -Range:  0-300
 
 4 F- + Pr+3 = PrF4-
         -llnl_gamma 4
         log_k 11.5375
-	-delta_H -47.2792 kJ/mol # Calculated enthalpy of reaction PrF4-
-#	Enthalpy of formation:	-500.7 kcal/mol
+          -delta_H -47.2792 kJ/mol # Calculated enthalpy of reaction PrF4-
+#         Enthalpy of formation:        -500.7 kcal/mol
         -analytic 5.5774e+2 1.4067e-1 -1.3523e+4 -2.1933e+2 -2.1118e+2
 #       -Range:  0-300
 
 Pr+3 + HPO4-2 + H+ = PrH2PO4+2
         -llnl_gamma 4.5
         log_k 9.595
-	-delta_H -16.2548 kJ/mol # Calculated enthalpy of reaction PrH2PO4+2
-#	Enthalpy of formation:	-481.5 kcal/mol
+          -delta_H -16.2548 kJ/mol # Calculated enthalpy of reaction PrH2PO4+2
+#         Enthalpy of formation:        -481.5 kcal/mol
         -analytic 1.0501e+2 6.3059e-2 3.8161e+2 -4.6656e+1 5.9234e+0
 #       -Range:  0-300
 
 Pr+3 + HCO3- = PrHCO3+2
         -llnl_gamma 4.5
         log_k 1.919
-	-delta_H -12.9788 kJ/mol # Calculated enthalpy of reaction PrHCO3+2
-#	Enthalpy of formation:	-336.8 kcal/mol
+          -delta_H -12.9788 kJ/mol # Calculated enthalpy of reaction PrHCO3+2
+#         Enthalpy of formation:        -336.8 kcal/mol
         -analytic 2.201e+1 2.8541e-2 1.4574e+3 -1.3522e+1 2.2734e+1
 #       -Range:  0-300
 
 Pr+3 + HPO4-2 = PrHPO4+
         -llnl_gamma 4
         log_k 5.4
-	-delta_H 0 # Not possible to calculate enthalpy of reaction PrHPO4+
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction PrHPO4+
+#         Enthalpy of formation:        -0 kcal/mol
 
 Pr+3 + NO3- = PrNO3+2
         -llnl_gamma 4.5
         log_k 0.6546
-	-delta_H -27.9115 kJ/mol # Calculated enthalpy of reaction PrNO3+2
-#	Enthalpy of formation:	-224.9 kcal/mol
+          -delta_H -27.9115 kJ/mol # Calculated enthalpy of reaction PrNO3+2
+#         Enthalpy of formation:        -224.9 kcal/mol
         -analytic 1.4297e+1 2.5214e-2 2.1756e+3 -1.149e+1 3.3943e+1
 #       -Range:  0-300
 
 Pr+3 + H2O = PrO+ + 2 H+
         -llnl_gamma 4
         log_k -17.29
-	-delta_H 117.642 kJ/mol # Calculated enthalpy of reaction PrO+
-#	Enthalpy of formation:	-209 kcal/mol
+          -delta_H 117.642 kJ/mol # Calculated enthalpy of reaction PrO+
+#         Enthalpy of formation:        -209 kcal/mol
         -analytic 1.7927e+2 2.9467e-2 -1.3815e+4 -6.4259e+1 -2.1562e+2
 #       -Range:  0-300
 
 2 H2O + Pr+3 = PrO2- + 4 H+
         -llnl_gamma 4
         log_k -37.5852
-	-delta_H 301.39 kJ/mol # Calculated enthalpy of reaction PrO2-
-#	Enthalpy of formation:	-233.4 kcal/mol
+          -delta_H 301.39 kJ/mol # Calculated enthalpy of reaction PrO2-
+#         Enthalpy of formation:        -233.4 kcal/mol
         -analytic -4.448e+1 -1.6327e-2 -7.9031e+3 1.9348e+1 -8.544e+5
 #       -Range:  0-300
 
 2 H2O + Pr+3 = PrO2H + 3 H+
         -llnl_gamma 3
         log_k -26.5901
-	-delta_H 231.517 kJ/mol # Calculated enthalpy of reaction PrO2H
-#	Enthalpy of formation:	-250.1 kcal/mol
+          -delta_H 231.517 kJ/mol # Calculated enthalpy of reaction PrO2H
+#         Enthalpy of formation:        -250.1 kcal/mol
         -analytic 3.393e+2 4.4894e-2 -2.3769e+4 -1.2106e+2 -3.7099e+2
 #       -Range:  0-300
 
 Pr+3 + H2O = PrOH+2 + H+
         -llnl_gamma 4.5
         log_k -8.274
-	-delta_H 81.2407 kJ/mol # Calculated enthalpy of reaction PrOH+2
-#	Enthalpy of formation:	-217.7 kcal/mol
+          -delta_H 81.2407 kJ/mol # Calculated enthalpy of reaction PrOH+2
+#         Enthalpy of formation:        -217.7 kcal/mol
         -analytic 5.6599e+1 1.1073e-2 -5.9197e+3 -1.9525e+1 -9.2388e+1
 #       -Range:  0-300
 
 Pr+3 + HPO4-2 = PrPO4 + H+
         -llnl_gamma 3
         log_k -0.7218
-	-delta_H 0 # Not possible to calculate enthalpy of reaction PrPO4
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction PrPO4
+#         Enthalpy of formation:        -0 kcal/mol
 
 SO4-2 + Pr+3 = PrSO4+
         -llnl_gamma 4
         log_k -3.687
-	-delta_H 19.6648 kJ/mol # Calculated enthalpy of reaction PrSO4+
-#	Enthalpy of formation:	-381.5 kcal/mol
+          -delta_H 19.6648 kJ/mol # Calculated enthalpy of reaction PrSO4+
+#         Enthalpy of formation:        -381.5 kcal/mol
         -analytic 2.9156e+2 8.4671e-2 -1.0638e+4 -1.1509e+2 -1.6608e+2
 #       -Range:  0-300
 
 2 HPO4-2 + Pu+4 = Pu(HPO4)2
         -llnl_gamma 3
         log_k 23.8483
-	-delta_H 25.9279 kJ/mol # Calculated enthalpy of reaction Pu(HPO4)2
-#	Enthalpy of formation:	-3094.13 kJ/mol
+          -delta_H 25.9279 kJ/mol # Calculated enthalpy of reaction Pu(HPO4)2
+#         Enthalpy of formation:        -3094.13 kJ/mol
         -analytic 9.2387e+2 3.2577e-1 -2.0881e+4 -3.7466e+2 -3.5492e+2
 #       -Range:  0-200
 
 3 HPO4-2 + Pu+4 = Pu(HPO4)3-2
         -llnl_gamma 4
         log_k 33.4599
-	-delta_H -6.49412 kJ/mol # Calculated enthalpy of reaction Pu(HPO4)3-2
-#	Enthalpy of formation:	-4418.63 kJ/mol
+          -delta_H -6.49412 kJ/mol # Calculated enthalpy of reaction Pu(HPO4)3-2
+#         Enthalpy of formation:        -4418.63 kJ/mol
         -analytic 6.4515e+2 2.3011e-1 -1.2752e+4 -2.5761e+2 -1.9917e+2
 #       -Range:  0-300
 
 4 HPO4-2 + Pu+4 = Pu(HPO4)4-4
         -llnl_gamma 4
         log_k 43.2467
-	-delta_H -77.4832 kJ/mol # Calculated enthalpy of reaction Pu(HPO4)4-4
-#	Enthalpy of formation:	-5781.7 kJ/mol
+          -delta_H -77.4832 kJ/mol # Calculated enthalpy of reaction Pu(HPO4)4-4
+#         Enthalpy of formation:        -5781.7 kJ/mol
         -analytic 8.5301e+2 3.073e-1 -1.3644e+4 -3.4573e+2 -2.1316e+2
 #       -Range:  0-300
 
 2 H2O + Pu+4 = Pu(OH)2+2 + 2 H+
         -llnl_gamma 4.5
         log_k -2.3235
-	-delta_H 74.3477 kJ/mol # Calculated enthalpy of reaction Pu(OH)2+2
-#	Enthalpy of formation:	-1033.22 kJ/mol
+          -delta_H 74.3477 kJ/mol # Calculated enthalpy of reaction Pu(OH)2+2
+#         Enthalpy of formation:        -1033.22 kJ/mol
         -analytic 7.5979e+1 6.8394e-3 -6.371e+3 -2.3833e+1 -9.9435e+1
 #       -Range:  0-300
 
 3 H2O + Pu+4 = Pu(OH)3+ + 3 H+
         -llnl_gamma 4
         log_k -5.281
-	-delta_H 96.578 kJ/mol # Calculated enthalpy of reaction Pu(OH)3+
-#	Enthalpy of formation:	-1296.83 kJ/mol
+          -delta_H 96.578 kJ/mol # Calculated enthalpy of reaction Pu(OH)3+
+#         Enthalpy of formation:        -1296.83 kJ/mol
         -analytic 1.0874e+2 1.4199e-2 -8.4954e+3 -3.6278e+1 -1.3259e+2
 #       -Range:  0-300
 
 4 H2O + Pu+4 = Pu(OH)4 + 4 H+
         -llnl_gamma 3
         log_k -9.5174
-	-delta_H 109.113 kJ/mol # Calculated enthalpy of reaction Pu(OH)4
-#	Enthalpy of formation:	-1570.13 kJ/mol
+          -delta_H 109.113 kJ/mol # Calculated enthalpy of reaction Pu(OH)4
+#         Enthalpy of formation:        -1570.13 kJ/mol
         -analytic 2.7913e+2 1.0252e-1 -1.1289e+4 -1.1369e+2 -1.9181e+2
 #       -Range:  0-200
 
 2 SO4-2 + Pu+4 = Pu(SO4)2
         -llnl_gamma 3
         log_k 10.2456
-	-delta_H 41.0122 kJ/mol # Calculated enthalpy of reaction Pu(SO4)2
-#	Enthalpy of formation:	-2314.08 kJ/mol
+          -delta_H 41.0122 kJ/mol # Calculated enthalpy of reaction Pu(SO4)2
+#         Enthalpy of formation:        -2314.08 kJ/mol
         -analytic 5.3705e+2 1.9308e-1 -1.3213e+4 -2.1824e+2 -2.2457e+2
 #       -Range:  0-200
 
 2 SO4-2 + Pu+3 = Pu(SO4)2-
         -llnl_gamma 4
         log_k 6.32
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Pu(SO4)2-
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Pu(SO4)2-
+#         Enthalpy of formation:        -0 kcal/mol
 
 Pu+4 + F- = PuF+3
         -llnl_gamma 5
         log_k 8.46
-	-delta_H 0 # Not possible to calculate enthalpy of reaction PuF+3
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction PuF+3
+#         Enthalpy of formation:        -0 kcal/mol
 
 2 F- + Pu+4 = PuF2+2
         -llnl_gamma 4.5
         log_k 15.4
-	-delta_H 0 # Not possible to calculate enthalpy of reaction PuF2+2
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction PuF2+2
+#         Enthalpy of formation:        -0 kcal/mol
 
 3 F- + Pu+4 = PuF3+
         -llnl_gamma 4
         log_k 5.3
-	-delta_H 0 # Not possible to calculate enthalpy of reaction PuF3+
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction PuF3+
+#         Enthalpy of formation:        -0 kcal/mol
 
 4 F- + Pu+4 = PuF4
         -llnl_gamma 3
         log_k 4.2
-	-delta_H 0 # Not possible to calculate enthalpy of reaction PuF4
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction PuF4
+#         Enthalpy of formation:        -0 kcal/mol
 
 Pu+3 + HPO4-2 + H+ = PuH2PO4+2
         -llnl_gamma 4.5
         log_k 9.6817
-	-delta_H 28.597 kJ/mol # Calculated enthalpy of reaction PuH2PO4+2
-#	Enthalpy of formation:	-1855.04 kJ/mol
+          -delta_H 28.597 kJ/mol # Calculated enthalpy of reaction PuH2PO4+2
+#         Enthalpy of formation:        -1855.04 kJ/mol
         -analytic 2.1595e+2 6.4502e-2 -6.4723e+3 -8.2341e+1 -1.0106e+2
 #       -Range:  0-300
 
 Pu+4 + HPO4-2 = PuHPO4+2
         -llnl_gamma 4.5
         log_k 13.0103
-	-delta_H 40.306 kJ/mol # Calculated enthalpy of reaction PuHPO4+2
-#	Enthalpy of formation:	-1787.67 kJ/mol
+          -delta_H 40.306 kJ/mol # Calculated enthalpy of reaction PuHPO4+2
+#         Enthalpy of formation:        -1787.67 kJ/mol
         -analytic 2.2662e+2 7.1073e-2 -6.9134e+3 -8.5504e+1 -1.0794e+2
 #       -Range:  0-300
 
 2 HCO3- + PuO2+2 = PuO2(CO3)2-2 + 2 H+
         -llnl_gamma 4
         log_k -5.7428
-	-delta_H 52.3345 kJ/mol # Calculated enthalpy of reaction PuO2(CO3)2-2
-#	Enthalpy of formation:	-2149.11 kJ/mol
+          -delta_H 52.3345 kJ/mol # Calculated enthalpy of reaction PuO2(CO3)2-2
+#         Enthalpy of formation:        -2149.11 kJ/mol
         -analytic 2.6589e+2 7.6132e-2 -9.7187e+3 -1.0577e+2 -1.5173e+2
 #       -Range:  0-300
 
 PuO2+2 + Cl- = PuO2Cl+
         -llnl_gamma 4
         log_k -0.2084
-	-delta_H 11.6127 kJ/mol # Calculated enthalpy of reaction PuO2Cl+
-#	Enthalpy of formation:	-977.045 kJ/mol
+          -delta_H 11.6127 kJ/mol # Calculated enthalpy of reaction PuO2Cl+
+#         Enthalpy of formation:        -977.045 kJ/mol
         -analytic 9.8385e+1 3.8617e-2 -2.521e+3 -4.1075e+1 -3.9367e+1
 #       -Range:  0-300
 
 PuO2+2 + F- = PuO2F+
         -llnl_gamma 4
         log_k 5.6674
-	-delta_H -5.2094 kJ/mol # Calculated enthalpy of reaction PuO2F+
-#	Enthalpy of formation:	-1162.13 kJ/mol
+          -delta_H -5.2094 kJ/mol # Calculated enthalpy of reaction PuO2F+
+#         Enthalpy of formation:        -1162.13 kJ/mol
         -analytic 1.1412e+2 4.1224e-2 -2.0503e+3 -4.6009e+1 -3.2027e+1
 #       -Range:  0-300
 
 2 F- + PuO2+2 = PuO2F2
         -llnl_gamma 3
         log_k 10.9669
-	-delta_H -15.4738 kJ/mol # Calculated enthalpy of reaction PuO2F2
-#	Enthalpy of formation:	-1507.75 kJ/mol
+          -delta_H -15.4738 kJ/mol # Calculated enthalpy of reaction PuO2F2
+#         Enthalpy of formation:        -1507.75 kJ/mol
         -analytic 2.5502e+2 9.1597e-2 -4.4557e+3 -1.0362e+2 -7.5752e+1
 #       -Range:  0-200
 
 3 F- + PuO2+2 = PuO2F3-
         -llnl_gamma 4
         log_k 15.916
-	-delta_H -29.4032 kJ/mol # Calculated enthalpy of reaction PuO2F3-
-#	Enthalpy of formation:	-1857.02 kJ/mol
+          -delta_H -29.4032 kJ/mol # Calculated enthalpy of reaction PuO2F3-
+#         Enthalpy of formation:        -1857.02 kJ/mol
         -analytic 3.6102e+2 8.6364e-2 -8.7129e+3 -1.3805e+2 -1.3606e+2
 #       -Range:  0-300
 
 4 F- + PuO2+2 = PuO2F4-2
         -llnl_gamma 4
         log_k 18.7628
-	-delta_H -39.9786 kJ/mol # Calculated enthalpy of reaction PuO2F4-2
-#	Enthalpy of formation:	-2202.95 kJ/mol
+          -delta_H -39.9786 kJ/mol # Calculated enthalpy of reaction PuO2F4-2
+#         Enthalpy of formation:        -2202.95 kJ/mol
         -analytic 4.6913e+2 1.3649e-1 -9.8336e+3 -1.851e+2 -1.5358e+2
 #       -Range:  0-300
 
 PuO2+2 + HPO4-2 + H+ = PuO2H2PO4+
         -llnl_gamma 4
         log_k 11.2059
-	-delta_H -6.63904 kJ/mol # Calculated enthalpy of reaction PuO2H2PO4+
-#	Enthalpy of formation:	-2120.3 kJ/mol
+          -delta_H -6.63904 kJ/mol # Calculated enthalpy of reaction PuO2H2PO4+
+#         Enthalpy of formation:        -2120.3 kJ/mol
         -analytic 2.1053e+2 6.8671e-2 -4.339e+3 -8.293e+1 -6.7768e+1
 #       -Range:  0-300
 
 PuO2+ + H2O = PuO2OH + H+
         -llnl_gamma 3
         log_k -9.6674
-	-delta_H 69.1763 kJ/mol # Calculated enthalpy of reaction PuO2OH
-#	Enthalpy of formation:	-1130.85 kJ/mol
+          -delta_H 69.1763 kJ/mol # Calculated enthalpy of reaction PuO2OH
+#         Enthalpy of formation:        -1130.85 kJ/mol
         -analytic 7.108e+1 2.6141e-2 -5.0337e+3 -2.8956e+1 -8.5504e+1
 #       -Range:  0-200
 
 PuO2+2 + H2O = PuO2OH+ + H+
         -llnl_gamma 4
         log_k -5.6379
-	-delta_H 45.2823 kJ/mol # Calculated enthalpy of reaction PuO2OH+
-#	Enthalpy of formation:	-1062.13 kJ/mol
+          -delta_H 45.2823 kJ/mol # Calculated enthalpy of reaction PuO2OH+
+#         Enthalpy of formation:        -1062.13 kJ/mol
         -analytic -3.9012e+0 1.1645e-3 -1.1299e+3 1.3419e+0 -1.4364e+5
 #       -Range:  0-300
 
 SO4-2 + PuO2+2 = PuO2SO4
         -llnl_gamma 3
         log_k 3.2658
-	-delta_H 20.0746 kJ/mol # Calculated enthalpy of reaction PuO2SO4
-#	Enthalpy of formation:	-1711.11 kJ/mol
+          -delta_H 20.0746 kJ/mol # Calculated enthalpy of reaction PuO2SO4
+#         Enthalpy of formation:        -1711.11 kJ/mol
         -analytic 2.0363e+2 7.3903e-2 -5.194e+3 -8.2833e+1 -8.8273e+1
 #       -Range:  0-200
 
 Pu+3 + H2O = PuOH+2 + H+
         -llnl_gamma 4.5
         log_k -7.968
-	-delta_H 53.5143 kJ/mol # Calculated enthalpy of reaction PuOH+2
-#	Enthalpy of formation:	-823.876 kJ/mol
+          -delta_H 53.5143 kJ/mol # Calculated enthalpy of reaction PuOH+2
+#         Enthalpy of formation:        -823.876 kJ/mol
         -analytic 3.0065e+0 3.0278e-3 -1.9675e+3 -1.61e+0 -1.1524e+5
 #       -Range:  0-300
 
 Pu+4 + H2O = PuOH+3 + H+
         -llnl_gamma 5
         log_k -0.5048
-	-delta_H 48.1823 kJ/mol # Calculated enthalpy of reaction PuOH+3
-#	Enthalpy of formation:	-773.549 kJ/mol
+          -delta_H 48.1823 kJ/mol # Calculated enthalpy of reaction PuOH+3
+#         Enthalpy of formation:        -773.549 kJ/mol
         -analytic 4.1056e+1 1.1119e-3 -3.9252e+3 -1.1609e+1 -6.126e+1
 #       -Range:  0-300
 
 SO4-2 + Pu+3 = PuSO4+
         -llnl_gamma 4
         log_k 3.4935
-	-delta_H 14.6006 kJ/mol # Calculated enthalpy of reaction PuSO4+
-#	Enthalpy of formation:	-1486.55 kJ/mol
+          -delta_H 14.6006 kJ/mol # Calculated enthalpy of reaction PuSO4+
+#         Enthalpy of formation:        -1486.55 kJ/mol
         -analytic 1.9194e+2 7.7154e-2 -4.2751e+3 -7.9646e+1 -6.6765e+1
 #       -Range:  0-300
 
 SO4-2 + Pu+4 = PuSO4+2
         -llnl_gamma 4.5
         log_k 5.771
-	-delta_H 12.3336 kJ/mol # Calculated enthalpy of reaction PuSO4+2
-#	Enthalpy of formation:	-1433.16 kJ/mol
+          -delta_H 12.3336 kJ/mol # Calculated enthalpy of reaction PuSO4+2
+#         Enthalpy of formation:        -1433.16 kJ/mol
         -analytic 1.9418e+2 7.5477e-2 -4.2767e+3 -7.9425e+1 -6.6792e+1
 #       -Range:  0-300
 
 2 HAcetate + Ra+2 = Ra(Acetate)2 + 2 H+
         -llnl_gamma 3
         log_k -7.9018
-	-delta_H 21.0874 kJ/mol # Calculated enthalpy of reaction Ra(Acetate)2
-#	Enthalpy of formation:	-353.26 kcal/mol
+          -delta_H 21.0874 kJ/mol # Calculated enthalpy of reaction Ra(Acetate)2
+#         Enthalpy of formation:        -353.26 kcal/mol
         -analytic 2.2767e+1 3.1254e-3 -6.4558e+3 -7.2253e+0 7.0689e+5
 #       -Range:  0-300
 
 Ra+2 + HAcetate = RaAcetate+ + H+
         -llnl_gamma 4
         log_k -3.709
-	-delta_H 11.7989 kJ/mol # Calculated enthalpy of reaction RaAcetate+
-#	Enthalpy of formation:	-239.38 kcal/mol
+          -delta_H 11.7989 kJ/mol # Calculated enthalpy of reaction RaAcetate+
+#         Enthalpy of formation:        -239.38 kcal/mol
         -analytic -1.8268e+1 2.9956e-3 1.9313e+1 5.2767e+0 4.9771e+4
 #       -Range:  0-300
 
 2 HAcetate + Rb+ = Rb(Acetate)2- + 2 H+
         -llnl_gamma 4
         log_k -9.7636
-	-delta_H -1.12968 kJ/mol # Calculated enthalpy of reaction Rb(Acetate)2-
-#	Enthalpy of formation:	-292.49 kcal/mol
+          -delta_H -1.12968 kJ/mol # Calculated enthalpy of reaction Rb(Acetate)2-
+#         Enthalpy of formation:        -292.49 kcal/mol
         -analytic -1.9198e+2 -4.2101e-2 5.5792e+3 7.1152e+1 8.7114e+1
 #       -Range:  0-300
 
 Rb+ + Br- = RbBr
         -llnl_gamma 3
         log_k -1.2168
-	-delta_H 13.9327 kJ/mol # Calculated enthalpy of reaction RbBr
-#	Enthalpy of formation:	-85.73 kcal/mol
+          -delta_H 13.9327 kJ/mol # Calculated enthalpy of reaction RbBr
+#         Enthalpy of formation:        -85.73 kcal/mol
         -analytic 1.2054e+2 3.3825e-2 -3.95e+3 -4.792e+1 -6.1671e+1
 #       -Range:  0-300
 
 Rb+ + HAcetate = RbAcetate + H+
         -llnl_gamma 3
         log_k -4.7279
-	-delta_H 4.89528 kJ/mol # Calculated enthalpy of reaction RbAcetate
-#	Enthalpy of formation:	-174.95 kcal/mol
+          -delta_H 4.89528 kJ/mol # Calculated enthalpy of reaction RbAcetate
+#         Enthalpy of formation:        -174.95 kcal/mol
         -analytic 1.5661e+1 -2.423e-3 -2.528e+3 -5.4433e+0 2.0344e+5
 #       -Range:  0-300
 
 Rb+ + Cl- = RbCl
         -llnl_gamma 3
         log_k -0.9595
-	-delta_H 13.1922 kJ/mol # Calculated enthalpy of reaction RbCl
-#	Enthalpy of formation:	-96.8 kcal/mol
+          -delta_H 13.1922 kJ/mol # Calculated enthalpy of reaction RbCl
+#         Enthalpy of formation:        -96.8 kcal/mol
         -analytic 1.2689e+2 3.5557e-2 -4.0822e+3 -5.0412e+1 -6.3736e+1
 #       -Range:  0-300
 
 Rb+ + F- = RbF
         -llnl_gamma 3
         log_k 0.9602
-	-delta_H 1.92464 kJ/mol # Calculated enthalpy of reaction RbF
-#	Enthalpy of formation:	-139.71 kcal/mol
+          -delta_H 1.92464 kJ/mol # Calculated enthalpy of reaction RbF
+#         Enthalpy of formation:        -139.71 kcal/mol
         -analytic 1.3893e+2 3.8188e-2 -3.8677e+3 -5.5109e+1 -6.0393e+1
 #       -Range:  0-300
 
 Rb+ + I- = RbI
         -llnl_gamma 3
         log_k -0.8136
-	-delta_H 7.1128 kJ/mol # Calculated enthalpy of reaction RbI
-#	Enthalpy of formation:	-71.92 kcal/mol
+          -delta_H 7.1128 kJ/mol # Calculated enthalpy of reaction RbI
+#         Enthalpy of formation:        -71.92 kcal/mol
         -analytic 1.1486e+2 3.3121e-2 -3.4217e+3 -4.6096e+1 -5.3426e+1
 #       -Range:  0-300
 
 2 Cl- + Ru+3 = Ru(Cl)2+
         -llnl_gamma 4
         log_k 3.7527
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Ru(Cl)2+
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Ru(Cl)2+
+#         Enthalpy of formation:        -0 kcal/mol
 
 3 Cl- + Ru+3 = Ru(Cl)3
         -llnl_gamma 3
         log_k 4.2976
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Ru(Cl)3
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Ru(Cl)3
+#         Enthalpy of formation:        -0 kcal/mol
 
 2 H2O + Ru+3 = Ru(OH)2+ + 2 H+
         -llnl_gamma 4
         log_k -3.5148
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Ru(OH)2+
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Ru(OH)2+
+#         Enthalpy of formation:        -0 kcal/mol
 
 Ru(OH)2+2 + Cl- = Ru(OH)2Cl+
         -llnl_gamma 4
         log_k 1.3858
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Ru(OH)2Cl+
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Ru(OH)2Cl+
+#         Enthalpy of formation:        -0 kcal/mol
 
 2 Cl- + Ru(OH)2+2 = Ru(OH)2Cl2
         -llnl_gamma 3
         log_k 1.8081
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Ru(OH)2Cl2
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Ru(OH)2Cl2
+#         Enthalpy of formation:        -0 kcal/mol
 
 3 Cl- + Ru(OH)2+2 = Ru(OH)2Cl3-
         -llnl_gamma 4
         log_k 1.6172
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Ru(OH)2Cl3-
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Ru(OH)2Cl3-
+#         Enthalpy of formation:        -0 kcal/mol
 
 4 Cl- + Ru(OH)2+2 = Ru(OH)2Cl4-2
         -llnl_gamma 4
         log_k 2.7052
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Ru(OH)2Cl4-2
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Ru(OH)2Cl4-2
+#         Enthalpy of formation:        -0 kcal/mol
 
 SO4-2 + Ru(OH)2+2 = Ru(OH)2SO4
         -llnl_gamma 3
         log_k 1.7941
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Ru(OH)2SO4
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Ru(OH)2SO4
+#         Enthalpy of formation:        -0 kcal/mol
 
 #3.0000 H2O + 1.0000 Ru++ + 0.5000 O2  =  Ru(OH)4 +2.0000 H+
 # Ru(OH)2++ +1.0000 H2O +0.5000 O2  =  4.0000 H+ + 1.0000 RuO4--             log_k           -25.2470
@@ -7367,99 +7367,99 @@ SO4-2 + Ru(OH)2+2 = Ru(OH)2SO4
 2 H2O + Ru(OH)2+2 = Ru(OH)4 + 2 H+
         -llnl_gamma 3
 #        log_k           +18.0322
-	log_k -7.0538
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Ru(OH)4
-#	Enthalpy of formation:	-0 kcal/mol
+          log_k -7.0538
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Ru(OH)4
+#         Enthalpy of formation:        -0 kcal/mol
 
 2 SO4-2 + Ru+3 = Ru(SO4)2-
         -llnl_gamma 4
         log_k 3.0627
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Ru(SO4)2-
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Ru(SO4)2-
+#         Enthalpy of formation:        -0 kcal/mol
 
 4 Ru(OH)2+2 + 4 H2O = Ru4(OH)12+4 + 4 H+
         -llnl_gamma 5.5
         log_k 7.196
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Ru4(OH)12+4
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Ru4(OH)12+4
+#         Enthalpy of formation:        -0 kcal/mol
 
 Ru+2 + Cl- = RuCl+
         -llnl_gamma 4
         log_k -0.4887
-	-delta_H 0 # Not possible to calculate enthalpy of reaction RuCl+
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction RuCl+
+#         Enthalpy of formation:        -0 kcal/mol
 
 Ru+3 + Cl- = RuCl+2
         -llnl_gamma 4.5
         log_k 2.1742
-	-delta_H 0 # Not possible to calculate enthalpy of reaction RuCl+2
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction RuCl+2
+#         Enthalpy of formation:        -0 kcal/mol
 
 4 Cl- + Ru+3 = RuCl4-
         -llnl_gamma 4
         log_k 4.1418
-	-delta_H 0 # Not possible to calculate enthalpy of reaction RuCl4-
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction RuCl4-
+#         Enthalpy of formation:        -0 kcal/mol
 
 5 Cl- + Ru+3 = RuCl5-2
         -llnl_gamma 4
         log_k 3.8457
-	-delta_H 0 # Not possible to calculate enthalpy of reaction RuCl5-2
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction RuCl5-2
+#         Enthalpy of formation:        -0 kcal/mol
 
 6 Cl- + Ru+3 = RuCl6-3
         -llnl_gamma 4
         log_k 3.4446
-	-delta_H 0 # Not possible to calculate enthalpy of reaction RuCl6-3
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction RuCl6-3
+#         Enthalpy of formation:        -0 kcal/mol
 
 Ru+3 + H2O = RuOH+2 + H+
         -llnl_gamma 4.5
         log_k -2.2392
-	-delta_H 0 # Not possible to calculate enthalpy of reaction RuOH+2
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction RuOH+2
+#         Enthalpy of formation:        -0 kcal/mol
 
 SO4-2 + Ru+2 = RuSO4
         -llnl_gamma 3
         log_k 2.3547
-	-delta_H 0 # Not possible to calculate enthalpy of reaction RuSO4
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction RuSO4
+#         Enthalpy of formation:        -0 kcal/mol
 
 SO4-2 + Ru+3 = RuSO4+
         -llnl_gamma 4
         log_k 1.9518
-	-delta_H 0 # Not possible to calculate enthalpy of reaction RuSO4+
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction RuSO4+
+#         Enthalpy of formation:        -0 kcal/mol
 
 HS- = S-2 + H+
         -llnl_gamma 5
         log_k -12.9351
-	-delta_H 49.0364 kJ/mol # Calculated enthalpy of reaction S-2
-#	Enthalpy of formation:	32.928 kJ/mol
+          -delta_H 49.0364 kJ/mol # Calculated enthalpy of reaction S-2
+#         Enthalpy of formation:        32.928 kJ/mol
         -analytic 9.7756e+1 3.2913e-2 -5.0784e+3 -4.1812e+1 -7.9273e+1
 #       -Range:  0-300
 
 2 H+ + 2 SO3-2 = S2O5-2 + H2O
         -llnl_gamma 4
         log_k 9.5934
-	-delta_H 0 # Not possible to calculate enthalpy of reaction S2O5-2
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction S2O5-2
+#         Enthalpy of formation:        -0 kcal/mol
         -analytic 0.12262E+3 0.62883E-1 -0.18005E+4 -0.50798E+2 -0.28132E+2
 #       -Range:  0-300
 
 2 H+ + SO3-2 = SO2 + H2O
         -llnl_gamma 3
         log_k 9.0656
-	-delta_H 26.7316 kJ/mol # Calculated enthalpy of reaction SO2
-#	Enthalpy of formation:	-77.194 kcal/mol
+          -delta_H 26.7316 kJ/mol # Calculated enthalpy of reaction SO2
+#         Enthalpy of formation:        -77.194 kcal/mol
         -analytic 9.4048e+1 6.2127e-2 -1.1072e+3 -4.031e+1 -1.7305e+1
 #       -Range:  0-300
 
 Sb(OH)3 + H+ = Sb(OH)2+ + H2O
         -llnl_gamma 4
         log_k 1.49
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Sb(OH)2+
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Sb(OH)2+
+#         Enthalpy of formation:        -0 kcal/mol
 
         -analytic -4.9192e+0 -1.6439e-4 1.4777e+3 6.0724e-1 2.3059e+1
 #       -Range:  0-300
@@ -7467,8 +7467,8 @@ Sb(OH)3 + H+ = Sb(OH)2+ + H2O
 Sb(OH)3 + H+ + F- = Sb(OH)2F + H2O
         -llnl_gamma 3
         log_k 7.17
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Sb(OH)2F
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Sb(OH)2F
+#         Enthalpy of formation:        -0 kcal/mol
 
         -analytic -1.6961e+2 5.7364e-2 2.7207e+4 3.7969e+1 -2.2834e+6
 #       -Range:  0-300
@@ -7476,8 +7476,8 @@ Sb(OH)3 + H+ + F- = Sb(OH)2F + H2O
 Sb(OH)3 + H2O = Sb(OH)4- + H+
         -llnl_gamma 4
         log_k -11.92
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Sb(OH)4-
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Sb(OH)4-
+#         Enthalpy of formation:        -0 kcal/mol
 
         -analytic 4.9839e+1 -6.7112e-3 -4.8976e+3 -1.7138e+1 -8.3725e+4
 #       -Range:  0-300
@@ -7485,8 +7485,8 @@ Sb(OH)3 + H2O = Sb(OH)4- + H+
 4 HS- + 2 Sb(OH)3 + 2 H+ = Sb2S4-2 + 6 H2O
         -llnl_gamma 4
         log_k 39.11
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Sb2S4-2
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Sb2S4-2
+#         Enthalpy of formation:        -0 kcal/mol
 
         -analytic 1.7631e+2 8.3686e-2 9.7091e+3 -7.8605e+1 1.5145e+2
 #       -Range:  0-300
@@ -7494,295 +7494,295 @@ Sb(OH)3 + H2O = Sb(OH)4- + H+
 4 Cl- + 3 H+ + Sb(OH)3 = SbCl4- + 3 H2O
         -llnl_gamma 4
         log_k 3.072
-	-delta_H 0 # Not possible to calculate enthalpy of reaction SbCl4-
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction SbCl4-
+#         Enthalpy of formation:        -0 kcal/mol
 
 2 HAcetate + Sc+3 = Sc(Acetate)2+ + 2 H+
         -llnl_gamma 4
         log_k -3.7237
-	-delta_H -43.1789 kJ/mol # Calculated enthalpy of reaction Sc(Acetate)2+
-#	Enthalpy of formation:	-389.32 kcal/mol
+          -delta_H -43.1789 kJ/mol # Calculated enthalpy of reaction Sc(Acetate)2+
+#         Enthalpy of formation:        -389.32 kcal/mol
         -analytic -4.1862e+1 -3.9443e-5 2.1444e+2 1.2616e+1 5.5442e+5
 #       -Range:  0-300
 
 3 HAcetate + Sc+3 = Sc(Acetate)3 + 3 H+
         -llnl_gamma 3
         log_k -6.6777
-	-delta_H -70.0402 kJ/mol # Calculated enthalpy of reaction Sc(Acetate)3
-#	Enthalpy of formation:	-511.84 kcal/mol
+          -delta_H -70.0402 kJ/mol # Calculated enthalpy of reaction Sc(Acetate)3
+#         Enthalpy of formation:        -511.84 kcal/mol
         -analytic -5.2525e+1 1.6181e-3 7.5022e+2 1.3988e+1 7.354e+5
 #       -Range:  0-300
 
 Sc+3 + HAcetate = ScAcetate+2 + H+
         -llnl_gamma 4.5
         log_k -1.4294
-	-delta_H -21.7568 kJ/mol # Calculated enthalpy of reaction ScAcetate+2
-#	Enthalpy of formation:	-268.1 kcal/mol
+          -delta_H -21.7568 kJ/mol # Calculated enthalpy of reaction ScAcetate+2
+#         Enthalpy of formation:        -268.1 kcal/mol
         -analytic -2.34e+1 1.3144e-4 1.1125e+2 7.3527e+0 3.0025e+5
 #       -Range:  0-300
 
 6 F- + 4 H+ + SiO2 = SiF6-2 + 2 H2O
         -llnl_gamma 4
         log_k 26.2749
-	-delta_H -70.9565 kJ/mol # Calculated enthalpy of reaction SiF6-2
-#	Enthalpy of formation:	-571 kcal/mol
+          -delta_H -70.9565 kJ/mol # Calculated enthalpy of reaction SiF6-2
+#         Enthalpy of formation:        -571 kcal/mol
         -analytic 2.3209e+2 1.0685e-1 5.8428e+2 -9.6798e+1 9.0486e+0
 #       -Range:  0-300
 
 2 HAcetate + Sm+3 = Sm(Acetate)2+ + 2 H+
         -llnl_gamma 4
         log_k -4.7132
-	-delta_H -25.5224 kJ/mol # Calculated enthalpy of reaction Sm(Acetate)2+
-#	Enthalpy of formation:	-403.5 kcal/mol
+          -delta_H -25.5224 kJ/mol # Calculated enthalpy of reaction Sm(Acetate)2+
+#         Enthalpy of formation:        -403.5 kcal/mol
         -analytic -1.4192e+1 2.1732e-3 -1.0267e+3 2.9516e+0 4.4389e+5
 #       -Range:  0-300
 
 3 HAcetate + Sm+3 = Sm(Acetate)3 + 3 H+
         -llnl_gamma 3
         log_k -7.8798
-	-delta_H -43.5554 kJ/mol # Calculated enthalpy of reaction Sm(Acetate)3
-#	Enthalpy of formation:	-523.91 kcal/mol
+          -delta_H -43.5554 kJ/mol # Calculated enthalpy of reaction Sm(Acetate)3
+#         Enthalpy of formation:        -523.91 kcal/mol
         -analytic -2.0765e+1 1.1047e-3 -5.1181e+2 3.4797e+0 5.0618e+5
 #       -Range:  0-300
 
 2 HCO3- + Sm+3 = Sm(CO3)2- + 2 H+
         -llnl_gamma 4
         log_k -7.8576
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Sm(CO3)2-
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Sm(CO3)2-
+#         Enthalpy of formation:        -0 kcal/mol
 
 2 HPO4-2 + Sm+3 = Sm(HPO4)2-
         -llnl_gamma 4
         log_k 9.4
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Sm(HPO4)2-
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Sm(HPO4)2-
+#         Enthalpy of formation:        -0 kcal/mol
 
 # Redundant with SmO2-
 #4.0000 H2O + 1.0000 Sm+++  =  Sm(OH)4- +4.0000 H+
 #        -llnl_gamma           4.0
 #        log_k           -36.8803
-#	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Sm(OH)4-
-##	Enthalpy of formation:	-0 kcal/mol
+#         -delta_H  0                   # Not possible to calculate enthalpy of reaction  Sm(OH)4-
+##        Enthalpy of formation:        -0 kcal/mol
 
 2 HPO4-2 + Sm+3 = Sm(PO4)2-3 + 2 H+
         -llnl_gamma 4
         log_k -4.2437
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Sm(PO4)2-3
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Sm(PO4)2-3
+#         Enthalpy of formation:        -0 kcal/mol
 
 2 SO4-2 + Sm+3 = Sm(SO4)2-
         -llnl_gamma 4
         log_k 5.2
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Sm(SO4)2-
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Sm(SO4)2-
+#         Enthalpy of formation:        -0 kcal/mol
 
 Sm+3 + HAcetate = SmAcetate+2 + H+
         -llnl_gamma 4.5
         log_k -1.9205
-	-delta_H -13.598 kJ/mol # Calculated enthalpy of reaction SmAcetate+2
-#	Enthalpy of formation:	-284.55 kcal/mol
+          -delta_H -13.598 kJ/mol # Calculated enthalpy of reaction SmAcetate+2
+#         Enthalpy of formation:        -284.55 kcal/mol
         -analytic -1.1734e+1 1.0889e-3 -5.1061e+2 3.3317e+0 2.6395e+5
 #       -Range:  0-300
 
 Sm+3 + HCO3- = SmCO3+ + H+
         -llnl_gamma 4
         log_k -2.479
-	-delta_H 89.1108 kJ/mol # Calculated enthalpy of reaction SmCO3+
-#	Enthalpy of formation:	-308.8 kcal/mol
+          -delta_H 89.1108 kJ/mol # Calculated enthalpy of reaction SmCO3+
+#         Enthalpy of formation:        -308.8 kcal/mol
         -analytic 2.3486e+2 5.3703e-2 -7.0193e+3 -9.2863e+1 -1.096e+2
 #       -Range:  0-300
 
 Sm+3 + Cl- = SmCl+2
         -llnl_gamma 4.5
         log_k 0.3086
-	-delta_H 14.3637 kJ/mol # Calculated enthalpy of reaction SmCl+2
-#	Enthalpy of formation:	-201.7 kcal/mol
+          -delta_H 14.3637 kJ/mol # Calculated enthalpy of reaction SmCl+2
+#         Enthalpy of formation:        -201.7 kcal/mol
         -analytic 9.4972e+1 3.9428e-2 -2.4198e+3 -3.9718e+1 -3.7787e+1
 #       -Range:  0-300
 
 2 Cl- + Sm+3 = SmCl2+
         -llnl_gamma 4
         log_k -0.0425
-	-delta_H 19.9409 kJ/mol # Calculated enthalpy of reaction SmCl2+
-#	Enthalpy of formation:	-240.3 kcal/mol
+          -delta_H 19.9409 kJ/mol # Calculated enthalpy of reaction SmCl2+
+#         Enthalpy of formation:        -240.3 kcal/mol
         -analytic 2.5872e+2 8.4154e-2 -7.2061e+3 -1.0493e+2 -1.1252e+2
 #       -Range:  0-300
 
 3 Cl- + Sm+3 = SmCl3
         -llnl_gamma 3
         log_k -0.3936
-	-delta_H 13.803 kJ/mol # Calculated enthalpy of reaction SmCl3
-#	Enthalpy of formation:	-281.7 kcal/mol
+          -delta_H 13.803 kJ/mol # Calculated enthalpy of reaction SmCl3
+#         Enthalpy of formation:        -281.7 kcal/mol
         -analytic 4.9535e+2 1.352e-1 -1.4325e+4 -1.972e+2 -2.2367e+2
 #       -Range:  0-300
 
 4 Cl- + Sm+3 = SmCl4-
         -llnl_gamma 4
         log_k -0.818
-	-delta_H -5.30531 kJ/mol # Calculated enthalpy of reaction SmCl4-
-#	Enthalpy of formation:	-326.2 kcal/mol
+          -delta_H -5.30531 kJ/mol # Calculated enthalpy of reaction SmCl4-
+#         Enthalpy of formation:        -326.2 kcal/mol
         -analytic 6.0562e+2 1.4212e-1 -1.7982e+4 -2.3782e+2 -2.8077e+2
 #       -Range:  0-300
 
 Sm+3 + F- = SmF+2
         -llnl_gamma 4.5
         log_k 4.3687
-	-delta_H 22.8028 kJ/mol # Calculated enthalpy of reaction SmF+2
-#	Enthalpy of formation:	-239.9 kcal/mol
+          -delta_H 22.8028 kJ/mol # Calculated enthalpy of reaction SmF+2
+#         Enthalpy of formation:        -239.9 kcal/mol
         -analytic 1.1514e+2 4.3117e-2 -3.2853e+3 -4.5499e+1 -5.1297e+1
 #       -Range:  0-300
 
 2 F- + Sm+3 = SmF2+
         -llnl_gamma 4
         log_k 7.6379
-	-delta_H 13.8072 kJ/mol # Calculated enthalpy of reaction SmF2+
-#	Enthalpy of formation:	-322.2 kcal/mol
+          -delta_H 13.8072 kJ/mol # Calculated enthalpy of reaction SmF2+
+#         Enthalpy of formation:        -322.2 kcal/mol
         -analytic 2.803e+2 8.8143e-2 -7.2857e+3 -1.1092e+2 -1.1377e+2
 #       -Range:  0-300
 
 3 F- + Sm+3 = SmF3
         -llnl_gamma 3
         log_k 10.0275
-	-delta_H -8.5772 kJ/mol # Calculated enthalpy of reaction SmF3
-#	Enthalpy of formation:	-407.7 kcal/mol
+          -delta_H -8.5772 kJ/mol # Calculated enthalpy of reaction SmF3
+#         Enthalpy of formation:        -407.7 kcal/mol
         -analytic 5.2425e+2 1.4191e-1 -1.3728e+4 -2.0628e+2 -2.1436e+2
 #       -Range:  0-300
 
 4 F- + Sm+3 = SmF4-
         -llnl_gamma 4
         log_k 11.9773
-	-delta_H -49.7896 kJ/mol # Calculated enthalpy of reaction SmF4-
-#	Enthalpy of formation:	-497.7 kcal/mol
+          -delta_H -49.7896 kJ/mol # Calculated enthalpy of reaction SmF4-
+#         Enthalpy of formation:        -497.7 kcal/mol
         -analytic 6.2228e+2 1.4659e-1 -1.5887e+4 -2.4275e+2 -2.4809e+2
 #       -Range:  0-300
 
 Sm+3 + HPO4-2 + H+ = SmH2PO4+2
         -llnl_gamma 4.5
         log_k 9.4484
-	-delta_H -15.8364 kJ/mol # Calculated enthalpy of reaction SmH2PO4+2
-#	Enthalpy of formation:	-477.8 kcal/mol
+          -delta_H -15.8364 kJ/mol # Calculated enthalpy of reaction SmH2PO4+2
+#         Enthalpy of formation:        -477.8 kcal/mol
         -analytic 1.2451e+2 6.4959e-2 -3.9576e+2 -5.3772e+1 -6.2124e+0
 #       -Range:  0-300
 
 Sm+3 + HCO3- = SmHCO3+2
         -llnl_gamma 4.5
         log_k 1.7724
-	-delta_H 9.19643 kJ/mol # Calculated enthalpy of reaction SmHCO3+2
-#	Enthalpy of formation:	-327.9 kcal/mol
+          -delta_H 9.19643 kJ/mol # Calculated enthalpy of reaction SmHCO3+2
+#         Enthalpy of formation:        -327.9 kcal/mol
         -analytic 5.552e+1 3.3265e-2 -7.3142e+2 -2.4727e+1 -1.143e+1
 #       -Range:  0-300
 
 Sm+3 + HPO4-2 = SmHPO4+
         -llnl_gamma 4
         log_k 5.6
-	-delta_H 0 # Not possible to calculate enthalpy of reaction SmHPO4+
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction SmHPO4+
+#         Enthalpy of formation:        -0 kcal/mol
 
 Sm+3 + NO3- = SmNO3+2
         -llnl_gamma 4.5
         log_k 0.8012
-	-delta_H -29.1667 kJ/mol # Calculated enthalpy of reaction SmNO3+2
-#	Enthalpy of formation:	-221.6 kcal/mol
+          -delta_H -29.1667 kJ/mol # Calculated enthalpy of reaction SmNO3+2
+#         Enthalpy of formation:        -221.6 kcal/mol
         -analytic 3.3782e+1 2.7125e-2 1.5091e+3 -1.8632e+1 2.3537e+1
 #       -Range:  0-300
 
 Sm+3 + H2O = SmO+ + 2 H+
         -llnl_gamma 4
         log_k -16.4837
-	-delta_H 113.039 kJ/mol # Calculated enthalpy of reaction SmO+
-#	Enthalpy of formation:	-206.5 kcal/mol
+          -delta_H 113.039 kJ/mol # Calculated enthalpy of reaction SmO+
+#         Enthalpy of formation:        -206.5 kcal/mol
         -analytic 1.8554e+2 3.0198e-2 -1.3791e+4 -6.6588e+1 -2.1526e+2
 #       -Range:  0-300
 
 2 H2O + Sm+3 = SmO2- + 4 H+
         -llnl_gamma 4
         log_k -35.0197
-	-delta_H 285.909 kJ/mol # Calculated enthalpy of reaction SmO2-
-#	Enthalpy of formation:	-233.5 kcal/mol
+          -delta_H 285.909 kJ/mol # Calculated enthalpy of reaction SmO2-
+#         Enthalpy of formation:        -233.5 kcal/mol
         -analytic 1.3508e+1 -8.3384e-3 -1.0325e+4 -1.5506e+0 -6.7392e+5
 #       -Range:  0-300
 
 2 H2O + Sm+3 = SmO2H + 3 H+
         -llnl_gamma 3
         log_k -25.9304
-	-delta_H 226.497 kJ/mol # Calculated enthalpy of reaction SmO2H
-#	Enthalpy of formation:	-247.7 kcal/mol
+          -delta_H 226.497 kJ/mol # Calculated enthalpy of reaction SmO2H
+#         Enthalpy of formation:        -247.7 kcal/mol
         -analytic 3.6882e+2 5.3761e-2 -2.4317e+4 -1.3305e+2 -3.7956e+2
 #       -Range:  0-300
 
 Sm+3 + H2O = SmOH+2 + H+
         -llnl_gamma 4.5
         log_k -7.9808
-	-delta_H 79.1487 kJ/mol # Calculated enthalpy of reaction SmOH+2
-#	Enthalpy of formation:	-214.6 kcal/mol
+          -delta_H 79.1487 kJ/mol # Calculated enthalpy of reaction SmOH+2
+#         Enthalpy of formation:        -214.6 kcal/mol
         -analytic 6.3793e+1 1.1977e-2 -6.0852e+3 -2.2198e+1 -9.4972e+1
 #       -Range:  0-300
 
 Sm+3 + HPO4-2 = SmPO4 + H+
         -llnl_gamma 3
         log_k -0.2218
-	-delta_H 0 # Not possible to calculate enthalpy of reaction SmPO4
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction SmPO4
+#         Enthalpy of formation:        -0 kcal/mol
 
 Sm+3 + SO4-2 = SmSO4+
         -llnl_gamma 4
         log_k 3.643
-	-delta_H 20.0832 kJ/mol # Calculated enthalpy of reaction SmSO4+
-#	Enthalpy of formation:	-377.8 kcal/mol
+          -delta_H 20.0832 kJ/mol # Calculated enthalpy of reaction SmSO4+
+#         Enthalpy of formation:        -377.8 kcal/mol
         -analytic 3.0597e+2 8.6258e-2 -9.0231e+3 -1.2032e+2 -1.4089e+2
 #       -Range:  0-300
 
 2 H2O + Sn+2 = Sn(OH)2 + 2 H+
         -llnl_gamma 3
         log_k -7.9102
-	-delta_H 42.0534 kJ/mol # Calculated enthalpy of reaction Sn(OH)2
-#	Enthalpy of formation:	-128.683 kcal/mol
+          -delta_H 42.0534 kJ/mol # Calculated enthalpy of reaction Sn(OH)2
+#         Enthalpy of formation:        -128.683 kcal/mol
         -analytic -3.7979e+1 -1.0893e-2 -1.2048e+3 1.51e+1 -2.0445e+1
 #       -Range:  0-200
 
 2 H2O + Sn+4 = Sn(OH)2+2 + 2 H+
         -llnl_gamma 4.5
         log_k -0.1902
-	-delta_H -2.02087 kJ/mol # Calculated enthalpy of reaction Sn(OH)2+2
-#	Enthalpy of formation:	-129.888 kcal/mol
+          -delta_H -2.02087 kJ/mol # Calculated enthalpy of reaction Sn(OH)2+2
+#         Enthalpy of formation:        -129.888 kcal/mol
         -analytic -2.1675e+1 5.9697e-3 3.3953e+3 4.8158e+0 -3.2042e+5
 #       -Range:  0-300
 
 3 H2O + Sn+4 = Sn(OH)3+ + 3 H+
         -llnl_gamma 4
         log_k 0.5148
-	-delta_H -7.59396 kJ/mol # Calculated enthalpy of reaction Sn(OH)3+
-#	Enthalpy of formation:	-199.537 kcal/mol
+          -delta_H -7.59396 kJ/mol # Calculated enthalpy of reaction Sn(OH)3+
+#         Enthalpy of formation:        -199.537 kcal/mol
         -analytic -3.3294e+1 8.858e-3 5.3803e+3 7.4994e+0 -4.8389e+5
 #       -Range:  0-300
 
 3 H2O + Sn+2 = Sn(OH)3- + 3 H+
         -llnl_gamma 4
         log_k -17.4052
-	-delta_H 94.7007 kJ/mol # Calculated enthalpy of reaction Sn(OH)3-
-#	Enthalpy of formation:	-184.417 kcal/mol
+          -delta_H 94.7007 kJ/mol # Calculated enthalpy of reaction Sn(OH)3-
+#         Enthalpy of formation:        -184.417 kcal/mol
         -analytic 1.5614e+2 1.9943e-2 -1.07e+4 -5.8031e+1 -1.6701e+2
 #       -Range:  0-300
 
 4 H2O + Sn+4 = Sn(OH)4 + 4 H+
         -llnl_gamma 3
         log_k 0.8497
-	-delta_H -11.0583 kJ/mol # Calculated enthalpy of reaction Sn(OH)4
-#	Enthalpy of formation:	-268.682 kcal/mol
+          -delta_H -11.0583 kJ/mol # Calculated enthalpy of reaction Sn(OH)4
+#         Enthalpy of formation:        -268.682 kcal/mol
         -analytic -7.9563e+1 -2.2641e-2 2.6682e+3 3.1614e+1 4.5337e+1
 #       -Range:  0-200
 
 2 SO4-2 + Sn+4 = Sn(SO4)2
         -llnl_gamma 3
         log_k -0.8072
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Sn(SO4)2
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Sn(SO4)2
+#         Enthalpy of formation:        -0 kcal/mol
 
 Sn+2 + Cl- = SnCl+
         -llnl_gamma 4
         log_k 1.05
-	-delta_H 0 # Not possible to calculate enthalpy of reaction SnCl+
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction SnCl+
+#         Enthalpy of formation:        -0 kcal/mol
 
         -analytic 3.0558e+2 8.2458e-2 -8.9329e+3 -1.2088e+2 -1.3948e+2
 #       -Range:  0-300
@@ -7790,8 +7790,8 @@ Sn+2 + Cl- = SnCl+
 2 Cl- + Sn+2 = SnCl2
         -llnl_gamma 3
         log_k 1.71
-	-delta_H 0 # Not possible to calculate enthalpy of reaction SnCl2
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction SnCl2
+#         Enthalpy of formation:        -0 kcal/mol
 
         -analytic 3.66e+2 1.0753e-1 -1.0006e+4 -1.466e+2 -1.5624e+2
 #       -Range:  0-300
@@ -7799,8 +7799,8 @@ Sn+2 + Cl- = SnCl+
 3 Cl- + Sn+2 = SnCl3-
         -llnl_gamma 4
         log_k 1.69
-	-delta_H 0 # Not possible to calculate enthalpy of reaction SnCl3-
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction SnCl3-
+#         Enthalpy of formation:        -0 kcal/mol
 
         -analytic 3.6019e+2 1.0602e-1 -1.0337e+4 -1.4363e+2 -1.6141e+2
 #       -Range:  0-300
@@ -7808,8 +7808,8 @@ Sn+2 + Cl- = SnCl+
 Sn+2 + F- = SnF+
         -llnl_gamma 4
         log_k 4.08
-	-delta_H 0 # Not possible to calculate enthalpy of reaction SnF+
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction SnF+
+#         Enthalpy of formation:        -0 kcal/mol
 
         -analytic 3.002e+2 7.5485e-2 -8.4231e+3 -1.1734e+2 -1.3152e+2
 #       -Range:  0-300
@@ -7817,8 +7817,8 @@ Sn+2 + F- = SnF+
 2 F- + Sn+2 = SnF2
         -llnl_gamma 3
         log_k 6.68
-	-delta_H 0 # Not possible to calculate enthalpy of reaction SnF2
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction SnF2
+#         Enthalpy of formation:        -0 kcal/mol
 
         -analytic 4.1241e+2 1.0988e-1 -1.1151e+4 -1.6207e+2 -1.7413e+2
 #       -Range:  0-300
@@ -7826,8 +7826,8 @@ Sn+2 + F- = SnF+
 3 F- + Sn+2 = SnF3-
         -llnl_gamma 4
         log_k 9.46
-	-delta_H 0 # Not possible to calculate enthalpy of reaction SnF3-
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction SnF3-
+#         Enthalpy of formation:        -0 kcal/mol
 
         -analytic 4.1793e+2 1.0898e-1 -1.1402e+4 -1.6273e+2 -1.7803e+2
 #       -Range:  0-300
@@ -7835,1892 +7835,1892 @@ Sn+2 + F- = SnF+
 Sn+2 + H2O = SnOH+ + H+
         -llnl_gamma 4
         log_k -3.9851
-	-delta_H 21.2045 kJ/mol # Calculated enthalpy of reaction SnOH+
-#	Enthalpy of formation:	-65.349 kcal/mol
+          -delta_H 21.2045 kJ/mol # Calculated enthalpy of reaction SnOH+
+#         Enthalpy of formation:        -65.349 kcal/mol
         -analytic 7.7253e+1 1.9149e-2 -3.3745e+3 -3.056e+1 -5.2679e+1
 #       -Range:  0-300
 
 Sn+4 + H2O = SnOH+3 + H+
         -llnl_gamma 5
         log_k 0.6049
-	-delta_H -5.00406 kJ/mol # Calculated enthalpy of reaction SnOH+3
-#	Enthalpy of formation:	-62.284 kcal/mol
+          -delta_H -5.00406 kJ/mol # Calculated enthalpy of reaction SnOH+3
+#         Enthalpy of formation:        -62.284 kcal/mol
         -analytic -1.1548e+1 2.8878e-3 1.9476e+3 2.6622e+0 -1.6274e+5
 #       -Range:  0-300
 
 Sn+4 + SO4-2 = SnSO4+2
         -llnl_gamma 4.5
         log_k -3.1094
-	-delta_H 0 # Not possible to calculate enthalpy of reaction SnSO4+2
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction SnSO4+2
+#         Enthalpy of formation:        -0 kcal/mol
 
 2 HAcetate + Sr+2 = Sr(Acetate)2 + 2 H+
         -llnl_gamma 3
         log_k -7.8212
-	-delta_H 0.54392 kJ/mol # Calculated enthalpy of reaction Sr(Acetate)2
-#	Enthalpy of formation:	-363.74 kcal/mol
+          -delta_H 0.54392 kJ/mol # Calculated enthalpy of reaction Sr(Acetate)2
+#         Enthalpy of formation:        -363.74 kcal/mol
         -analytic 1.2965e+1 4.7082e-3 -5.2538e+3 -5.2337e+0 7.4721e+5
 #       -Range:  0-300
 
 Sr+2 + HAcetate = SrAcetate+ + H+
         -llnl_gamma 4
         log_k -3.6724
-	-delta_H 2.3012 kJ/mol # Calculated enthalpy of reaction SrAcetate+
-#	Enthalpy of formation:	-247.22 kcal/mol
+          -delta_H 2.3012 kJ/mol # Calculated enthalpy of reaction SrAcetate+
+#         Enthalpy of formation:        -247.22 kcal/mol
         -analytic -1.4301e+1 1.2481e-3 -7.569e+2 4.276e+0 1.98e+5
 #       -Range:  0-300
 
 Sr+2 + HCO3- = SrCO3 + H+
         -llnl_gamma 3
         log_k -7.4635
-	-delta_H 33.2544 kJ/mol # Calculated enthalpy of reaction SrCO3
-#	Enthalpy of formation:	-288.62 kcal/mol
+          -delta_H 33.2544 kJ/mol # Calculated enthalpy of reaction SrCO3
+#         Enthalpy of formation:        -288.62 kcal/mol
         -analytic 2.2303e+2 5.2582e-2 -8.4861e+3 -8.7975e+1 -1.3248e+2
 #       -Range:  0-300
 
 Sr+2 + Cl- = SrCl+
         -llnl_gamma 4
         log_k -0.2485
-	-delta_H 7.58559 kJ/mol # Calculated enthalpy of reaction SrCl+
-#	Enthalpy of formation:	-169.79 kcal/mol
+          -delta_H 7.58559 kJ/mol # Calculated enthalpy of reaction SrCl+
+#         Enthalpy of formation:        -169.79 kcal/mol
         -analytic 9.4568e+1 3.9042e-2 -2.1458e+3 -4.0105e+1 -3.3511e+1
 #       -Range:  0-300
 
 Sr+2 + F- = SrF+
         -llnl_gamma 4
         log_k 0.1393
-	-delta_H 4.8116 kJ/mol # Calculated enthalpy of reaction SrF+
-#	Enthalpy of formation:	-210.67 kcal/mol
+          -delta_H 4.8116 kJ/mol # Calculated enthalpy of reaction SrF+
+#         Enthalpy of formation:        -210.67 kcal/mol
         -analytic 9.0295e+1 3.7609e-2 -1.9012e+3 -3.8379e+1 -2.9693e+1
 #       -Range:  0-300
 
 Sr+2 + HPO4-2 + H+ = SrH2PO4+
         -llnl_gamma 4
         log_k 0.73
-	-delta_H 0 # Not possible to calculate enthalpy of reaction SrH2PO4+
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction SrH2PO4+
+#         Enthalpy of formation:        -0 kcal/mol
 
 Sr+2 + HPO4-2 = SrHPO4
         -llnl_gamma 3
         log_k 2.06
-	-delta_H 0 # Not possible to calculate enthalpy of reaction SrHPO4
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction SrHPO4
+#         Enthalpy of formation:        -0 kcal/mol
 
 Sr+2 + NO3- = SrNO3+
         -llnl_gamma 4
         log_k 0.8
-	-delta_H 0 # Not possible to calculate enthalpy of reaction SrNO3+
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction SrNO3+
+#         Enthalpy of formation:        -0 kcal/mol
 
 Sr+2 + H2O = SrOH+ + H+
         -llnl_gamma 4
         log_k -13.29
-	-delta_H 0 # Not possible to calculate enthalpy of reaction SrOH+
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction SrOH+
+#         Enthalpy of formation:        -0 kcal/mol
 
 2 HPO4-2 + Sr+2 = SrP2O7-2 + H2O
         -llnl_gamma 4
         log_k 1.6537
-	-delta_H 0 # Not possible to calculate enthalpy of reaction SrP2O7-2
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction SrP2O7-2
+#         Enthalpy of formation:        -0 kcal/mol
 
 Sr+2 + SO4-2 = SrSO4
         -llnl_gamma 3
         log_k 2.3
-	-delta_H 0 # Not possible to calculate enthalpy of reaction SrSO4
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction SrSO4
+#         Enthalpy of formation:        -0 kcal/mol
 
 2 HAcetate + Tb+3 = Tb(Acetate)2+ + 2 H+
         -llnl_gamma 4
         log_k -4.9625
-	-delta_H -27.9491 kJ/mol # Calculated enthalpy of reaction Tb(Acetate)2+
-#	Enthalpy of formation:	-405.78 kcal/mol
+          -delta_H -27.9491 kJ/mol # Calculated enthalpy of reaction Tb(Acetate)2+
+#         Enthalpy of formation:        -405.78 kcal/mol
         -analytic -2.391e+1 1.3433e-3 -8.08e+2 6.3895e+0 4.8619e+5
 #       -Range:  0-300
 
 3 HAcetate + Tb+3 = Tb(Acetate)3 + 3 H+
         -llnl_gamma 3
         log_k -8.3489
-	-delta_H -47.1537 kJ/mol # Calculated enthalpy of reaction Tb(Acetate)3
-#	Enthalpy of formation:	-526.47 kcal/mol
+          -delta_H -47.1537 kJ/mol # Calculated enthalpy of reaction Tb(Acetate)3
+#         Enthalpy of formation:        -526.47 kcal/mol
         -analytic -1.0762e+1 4.2361e-3 -1.562e+3 -3.9317e-1 6.5745e+5
 #       -Range:  0-300
 
 2 HCO3- + Tb+3 = Tb(CO3)2- + 2 H+
         -llnl_gamma 4
         log_k -7.5576
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Tb(CO3)2-
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Tb(CO3)2-
+#         Enthalpy of formation:        -0 kcal/mol
 
 2 HPO4-2 + Tb+3 = Tb(HPO4)2-
         -llnl_gamma 4
         log_k 9.7
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Tb(HPO4)2-
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Tb(HPO4)2-
+#         Enthalpy of formation:        -0 kcal/mol
 
 2 HPO4-2 + Tb+3 = Tb(PO4)2-3 + 2 H+
         -llnl_gamma 4
         log_k -3.6437
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Tb(PO4)2-3
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Tb(PO4)2-3
+#         Enthalpy of formation:        -0 kcal/mol
 
 2 SO4-2 + Tb+3 = Tb(SO4)2-
         -llnl_gamma 4
         log_k 5
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Tb(SO4)2-
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Tb(SO4)2-
+#         Enthalpy of formation:        -0 kcal/mol
 
 Tb+3 + HAcetate = TbAcetate+2 + H+
         -llnl_gamma 4.5
         log_k -2.1037
-	-delta_H -14.2256 kJ/mol # Calculated enthalpy of reaction TbAcetate+2
-#	Enthalpy of formation:	-286.4 kcal/mol
+          -delta_H -14.2256 kJ/mol # Calculated enthalpy of reaction TbAcetate+2
+#         Enthalpy of formation:        -286.4 kcal/mol
         -analytic -1.6817e+1 6.429e-4 -3.4442e+2 5.0994e+0 2.7304e+5
 #       -Range:  0-300
 
 Tb+3 + HCO3- = TbCO3+ + H+
         -llnl_gamma 4
         log_k -2.4057
-	-delta_H 89.5292 kJ/mol # Calculated enthalpy of reaction TbCO3+
-#	Enthalpy of formation:	-310.4 kcal/mol
+          -delta_H 89.5292 kJ/mol # Calculated enthalpy of reaction TbCO3+
+#         Enthalpy of formation:        -310.4 kcal/mol
         -analytic 2.2347e+2 5.4185e-2 -6.4127e+3 -8.9112e+1 -1.0013e+2
 #       -Range:  0-300
 
 Tb+3 + Cl- = TbCl+2
         -llnl_gamma 4.5
         log_k 0.2353
-	-delta_H 13.9453 kJ/mol # Calculated enthalpy of reaction TbCl+2
-#	Enthalpy of formation:	-203.5 kcal/mol
+          -delta_H 13.9453 kJ/mol # Calculated enthalpy of reaction TbCl+2
+#         Enthalpy of formation:        -203.5 kcal/mol
         -analytic 7.1095e+1 3.7367e-2 -1.4676e+3 -3.114e+1 -2.2921e+1
 #       -Range:  0-300
 
 2 Cl- + Tb+3 = TbCl2+
         -llnl_gamma 4
         log_k -0.0425
-	-delta_H 18.2673 kJ/mol # Calculated enthalpy of reaction TbCl2+
-#	Enthalpy of formation:	-242.4 kcal/mol
+          -delta_H 18.2673 kJ/mol # Calculated enthalpy of reaction TbCl2+
+#         Enthalpy of formation:        -242.4 kcal/mol
         -analytic 2.0699e+2 7.9609e-2 -5.0958e+3 -8.6337e+1 -7.9576e+1
 #       -Range:  0-300
 
 3 Cl- + Tb+3 = TbCl3
         -llnl_gamma 3
         log_k -0.4669
-	-delta_H 10.0374 kJ/mol # Calculated enthalpy of reaction TbCl3
-#	Enthalpy of formation:	-284.3 kcal/mol
+          -delta_H 10.0374 kJ/mol # Calculated enthalpy of reaction TbCl3
+#         Enthalpy of formation:        -284.3 kcal/mol
         -analytic 4.0764e+2 1.2809e-1 -1.0704e+4 -1.6583e+2 -1.6715e+2
 #       -Range:  0-300
 
 4 Cl- + Tb+3 = TbCl4-
         -llnl_gamma 4
         log_k -0.8913
-	-delta_H -11.5813 kJ/mol # Calculated enthalpy of reaction TbCl4-
-#	Enthalpy of formation:	-329.4 kcal/mol
+          -delta_H -11.5813 kJ/mol # Calculated enthalpy of reaction TbCl4-
+#         Enthalpy of formation:        -329.4 kcal/mol
         -analytic 4.6247e+2 1.2926e-1 -1.2117e+4 -1.8639e+2 -1.8921e+2
 #       -Range:  0-300
 
 Tb+3 + F- = TbF+2
         -llnl_gamma 4.5
         log_k 4.6619
-	-delta_H 22.8028 kJ/mol # Calculated enthalpy of reaction TbF+2
-#	Enthalpy of formation:	-241.6 kcal/mol
+          -delta_H 22.8028 kJ/mol # Calculated enthalpy of reaction TbF+2
+#         Enthalpy of formation:        -241.6 kcal/mol
         -analytic 9.2579e+1 4.1327e-2 -2.3647e+3 -3.7293e+1 -3.6927e+1
 #       -Range:  0-300
 
 2 F- + Tb+3 = TbF2+
         -llnl_gamma 4
         log_k 8.151
-	-delta_H 12.1336 kJ/mol # Calculated enthalpy of reaction TbF2+
-#	Enthalpy of formation:	-324.3 kcal/mol
+          -delta_H 12.1336 kJ/mol # Calculated enthalpy of reaction TbF2+
+#         Enthalpy of formation:        -324.3 kcal/mol
         -analytic 2.31e+2 8.4094e-2 -5.2548e+3 -9.3051e+1 -8.2065e+1
 #       -Range:  0-300
 
 3 F- + Tb+3 = TbF3
         -llnl_gamma 3
         log_k 10.6872
-	-delta_H -11.9244 kJ/mol # Calculated enthalpy of reaction TbF3
-#	Enthalpy of formation:	-410.2 kcal/mol
+          -delta_H -11.9244 kJ/mol # Calculated enthalpy of reaction TbF3
+#         Enthalpy of formation:        -410.2 kcal/mol
         -analytic 4.373e+2 1.3479e-1 -1.0128e+4 -1.7489e+2 -1.5817e+2
 #       -Range:  0-300
 
 4 F- + Tb+3 = TbF4-
         -llnl_gamma 4
         log_k 12.7836
-	-delta_H -56.0656 kJ/mol # Calculated enthalpy of reaction TbF4-
-#	Enthalpy of formation:	-500.9 kcal/mol
+          -delta_H -56.0656 kJ/mol # Calculated enthalpy of reaction TbF4-
+#         Enthalpy of formation:        -500.9 kcal/mol
         -analytic 4.8546e+2 1.3511e-1 -1.0189e+4 -1.9347e+2 -1.5913e+2
 #       -Range:  0-300
 
 Tb+3 + HPO4-2 + H+ = TbH2PO4+2
         -llnl_gamma 4.5
         log_k 9.3751
-	-delta_H -17.51 kJ/mol # Calculated enthalpy of reaction TbH2PO4+2
-#	Enthalpy of formation:	-479.9 kcal/mol
+          -delta_H -17.51 kJ/mol # Calculated enthalpy of reaction TbH2PO4+2
+#         Enthalpy of formation:        -479.9 kcal/mol
         -analytic 1.0042e+2 6.2886e-2 6.0975e+2 -4.5178e+1 9.4847e+0
 #       -Range:  0-300
 
 Tb+3 + HCO3- = TbHCO3+2
         -llnl_gamma 4.5
         log_k 1.6991
-	-delta_H -14.6524 kJ/mol # Calculated enthalpy of reaction TbHCO3+2
-#	Enthalpy of formation:	-335.3 kcal/mol
+          -delta_H -14.6524 kJ/mol # Calculated enthalpy of reaction TbHCO3+2
+#         Enthalpy of formation:        -335.3 kcal/mol
         -analytic 1.7376e+1 2.8365e-2 1.6982e+3 -1.2044e+1 2.6494e+1
 #       -Range:  0-300
 
 Tb+3 + HPO4-2 = TbHPO4+
         -llnl_gamma 4
         log_k 5.8
-	-delta_H 0 # Not possible to calculate enthalpy of reaction TbHPO4+
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction TbHPO4+
+#         Enthalpy of formation:        -0 kcal/mol
 
 Tb+3 + NO3- = TbNO3+2
         -llnl_gamma 4.5
         log_k 0.508
-	-delta_H -31.2587 kJ/mol # Calculated enthalpy of reaction TbNO3+2
-#	Enthalpy of formation:	-223.8 kcal/mol
+          -delta_H -31.2587 kJ/mol # Calculated enthalpy of reaction TbNO3+2
+#         Enthalpy of formation:        -223.8 kcal/mol
         -analytic 8.7852e+0 2.4868e-2 2.5553e+3 -9.7944e+0 3.9871e+1
 #       -Range:  0-300
 
 Tb+3 + H2O = TbO+ + 2 H+
         -llnl_gamma 4
         log_k -16.1904
-	-delta_H 109.692 kJ/mol # Calculated enthalpy of reaction TbO+
-#	Enthalpy of formation:	-209 kcal/mol
+          -delta_H 109.692 kJ/mol # Calculated enthalpy of reaction TbO+
+#         Enthalpy of formation:        -209 kcal/mol
         -analytic 1.7975e+2 2.9563e-2 -1.3407e+4 -6.4573e+1 -2.0926e+2
 #       -Range:  0-300
 
 2 H2O + Tb+3 = TbO2- + 4 H+
         -llnl_gamma 4
         log_k -34.2134
-	-delta_H 278.797 kJ/mol # Calculated enthalpy of reaction TbO2-
-#	Enthalpy of formation:	-236.9 kcal/mol
+          -delta_H 278.797 kJ/mol # Calculated enthalpy of reaction TbO2-
+#         Enthalpy of formation:        -236.9 kcal/mol
         -analytic 1.6924e+2 1.1804e-2 -1.9821e+4 -5.6781e+1 -3.0933e+2
 #       -Range:  0-300
 
 2 H2O + Tb+3 = TbO2H + 3 H+
         -llnl_gamma 3
         log_k -25.0508
-	-delta_H 219.802 kJ/mol # Calculated enthalpy of reaction TbO2H
-#	Enthalpy of formation:	-251 kcal/mol
+          -delta_H 219.802 kJ/mol # Calculated enthalpy of reaction TbO2H
+#         Enthalpy of formation:        -251 kcal/mol
         -analytic 3.2761e+2 4.5225e-2 -2.2652e+4 -1.1727e+2 -3.5356e+2
 #       -Range:  0-300
 
 Tb+3 + H2O = TbOH+2 + H+
         -llnl_gamma 4.5
         log_k -7.8342
-	-delta_H 77.4751 kJ/mol # Calculated enthalpy of reaction TbOH+2
-#	Enthalpy of formation:	-216.7 kcal/mol
+          -delta_H 77.4751 kJ/mol # Calculated enthalpy of reaction TbOH+2
+#         Enthalpy of formation:        -216.7 kcal/mol
         -analytic 5.9574e+1 1.1625e-2 -5.8143e+3 -2.0759e+1 -9.0744e+1
 #       -Range:  0-300
 
 Tb+3 + HPO4-2 = TbPO4 + H+
         -llnl_gamma 3
         log_k 0.0782
-	-delta_H 0 # Not possible to calculate enthalpy of reaction TbPO4
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction TbPO4
+#         Enthalpy of formation:        -0 kcal/mol
 
 Tb+3 + SO4-2 = TbSO4+
         -llnl_gamma 4
         log_k 3.643
-	-delta_H 19.6648 kJ/mol # Calculated enthalpy of reaction TbSO4+
-#	Enthalpy of formation:	-379.6 kcal/mol
+          -delta_H 19.6648 kJ/mol # Calculated enthalpy of reaction TbSO4+
+#         Enthalpy of formation:        -379.6 kcal/mol
         -analytic 2.9633e+2 8.5155e-2 -8.6346e+3 -1.1682e+2 -1.3482e+2
 #       -Range:  0-300
 
 2 H2O + TcO+2 = TcO(OH)2 + 2 H+
         -llnl_gamma 3
         log_k -3.3221
-	-delta_H 0 # Not possible to calculate enthalpy of reaction TcO(OH)2
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction TcO(OH)2
+#         Enthalpy of formation:        -0 kcal/mol
 
 TcO+2 + H2O = TcOOH+ + H+
         -llnl_gamma 4
         log_k -1.1355
-	-delta_H 0 # Not possible to calculate enthalpy of reaction TcOOH+
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction TcOOH+
+#         Enthalpy of formation:        -0 kcal/mol
 
 2 HPO4-2 + 2 H+ + Th+4 = Th(H2PO4)2+2
         -llnl_gamma 4.5
         log_k 23.207
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Th(H2PO4)2+2
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Th(H2PO4)2+2
+#         Enthalpy of formation:        -0 kcal/mol
 
 2 HPO4-2 + Th+4 = Th(HPO4)2
         -llnl_gamma 3
         log_k 22.6939
-	-delta_H -13.644 kJ/mol # Calculated enthalpy of reaction Th(HPO4)2
-#	Enthalpy of formation:	-804.691 kcal/mol
+          -delta_H -13.644 kJ/mol # Calculated enthalpy of reaction Th(HPO4)2
+#         Enthalpy of formation:        -804.691 kcal/mol
         -analytic 6.5208e+2 2.3099e-1 -1.299e+4 -2.6457e+2 -2.2082e+2
 #       -Range:  0-200
 
 3 HPO4-2 + Th+4 = Th(HPO4)3-2
         -llnl_gamma 4
         log_k 31.1894
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Th(HPO4)3-2
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Th(HPO4)3-2
+#         Enthalpy of formation:        -0 kcal/mol
 
 2 H2O + Th+4 = Th(OH)2+2 + 2 H+
         -llnl_gamma 4.5
         log_k -7.1068
-	-delta_H 58.668 kJ/mol # Calculated enthalpy of reaction Th(OH)2+2
-#	Enthalpy of formation:	-306.412 kcal/mol
+          -delta_H 58.668 kJ/mol # Calculated enthalpy of reaction Th(OH)2+2
+#         Enthalpy of formation:        -306.412 kcal/mol
         -analytic -1.1274e+1 3.4195e-3 -3.7553e+2 3.1299e+0 -2.9696e+5
 #       -Range:  0-300
 
 3 H2O + Th+4 = Th(OH)3+ + 3 H+
         -llnl_gamma 4
         log_k -11.8623
-	-delta_H 86.1318 kJ/mol # Calculated enthalpy of reaction Th(OH)3+
-#	Enthalpy of formation:	-368.165 kcal/mol
+          -delta_H 86.1318 kJ/mol # Calculated enthalpy of reaction Th(OH)3+
+#         Enthalpy of formation:        -368.165 kcal/mol
 4 H2O + Th+4 = Th(OH)4 + 4 H+
         -llnl_gamma 3
         log_k -16.0315
-	-delta_H 104.01 kJ/mol # Calculated enthalpy of reaction Th(OH)4
-#	Enthalpy of formation:	-432.209 kcal/mol
+          -delta_H 104.01 kJ/mol # Calculated enthalpy of reaction Th(OH)4
+#         Enthalpy of formation:        -432.209 kcal/mol
         -analytic 2.9534e+1 1.555e-2 -5.668e+3 -1.2598e+1 -9.6262e+1
 #       -Range:  0-200
 
 2 SO4-2 + Th+4 = Th(SO4)2
         -llnl_gamma 3
         log_k 9.617
-	-delta_H 32.2377 kJ/mol # Calculated enthalpy of reaction Th(SO4)2
-#	Enthalpy of formation:	-610.895 kcal/mol
+          -delta_H 32.2377 kJ/mol # Calculated enthalpy of reaction Th(SO4)2
+#         Enthalpy of formation:        -610.895 kcal/mol
         -analytic 4.6425e+2 1.6769e-1 -1.1195e+4 -1.8875e+2 -1.9027e+2
 #       -Range:  0-200
 
 3 SO4-2 + Th+4 = Th(SO4)3-2
         -llnl_gamma 4
         log_k 10.4014
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Th(SO4)3-2
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Th(SO4)3-2
+#         Enthalpy of formation:        -0 kcal/mol
 
 4 SO4-2 + Th+4 = Th(SO4)4-4
         -llnl_gamma 4
         log_k 8.4003
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Th(SO4)4-4
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Th(SO4)4-4
+#         Enthalpy of formation:        -0 kcal/mol
 
 2 Th+4 + 2 H2O = Th2(OH)2+6 + 2 H+
         -llnl_gamma 6
         log_k -6.4618
-	-delta_H 63.7181 kJ/mol # Calculated enthalpy of reaction Th2(OH)2+6
-#	Enthalpy of formation:	-489.005 kcal/mol
+          -delta_H 63.7181 kJ/mol # Calculated enthalpy of reaction Th2(OH)2+6
+#         Enthalpy of formation:        -489.005 kcal/mol
         -analytic 6.8838e+1 -4.1348e-3 -6.4415e+3 -2.12e+1 -1.0053e+2
 #       -Range:  0-300
 
 8 H2O + 4 Th+4 = Th4(OH)8+8 + 8 H+
         -llnl_gamma 6
         log_k -21.7568
-	-delta_H 245.245 kJ/mol # Calculated enthalpy of reaction Th4(OH)8+8
-#	Enthalpy of formation:	-1223.12 kcal/mol
+          -delta_H 245.245 kJ/mol # Calculated enthalpy of reaction Th4(OH)8+8
+#         Enthalpy of formation:        -1223.12 kcal/mol
         -analytic 2.7826e+2 -2.3504e-3 -2.441e+4 -8.7873e+1 -3.8097e+2
 #       -Range:  0-300
 
 15 H2O + 6 Th+4 = Th6(OH)15+9 + 15 H+
         -llnl_gamma 6
         log_k -37.7027
-	-delta_H 458.248 kJ/mol # Calculated enthalpy of reaction Th6(OH)15+9
-#	Enthalpy of formation:	-2018.03 kcal/mol
+          -delta_H 458.248 kJ/mol # Calculated enthalpy of reaction Th6(OH)15+9
+#         Enthalpy of formation:        -2018.03 kcal/mol
         -analytic 5.2516e+2 3.3015e-3 -4.5237e+4 -1.6654e+2 -7.0603e+2
 #       -Range:  0-300
 
 Th+4 + Cl- = ThCl+3
         -llnl_gamma 5
         log_k 0.9536
-	-delta_H 0.06276 kJ/mol # Calculated enthalpy of reaction ThCl+3
-#	Enthalpy of formation:	-223.718 kcal/mol
+          -delta_H 0.06276 kJ/mol # Calculated enthalpy of reaction ThCl+3
+#         Enthalpy of formation:        -223.718 kcal/mol
         -analytic 9.743e+1 3.9398e-2 -1.8653e+3 -4.1202e+1 -2.9135e+1
 #       -Range:  0-300
 
 2 Cl- + Th+4 = ThCl2+2
         -llnl_gamma 4.5
         log_k 0.6758
-	-delta_H 0 # Not possible to calculate enthalpy of reaction ThCl2+2
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction ThCl2+2
+#         Enthalpy of formation:        -0 kcal/mol
 
 3 Cl- + Th+4 = ThCl3+
         -llnl_gamma 4
         log_k 1.4975
-	-delta_H 0 # Not possible to calculate enthalpy of reaction ThCl3+
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction ThCl3+
+#         Enthalpy of formation:        -0 kcal/mol
 
 4 Cl- + Th+4 = ThCl4
         -llnl_gamma 3
         log_k 1.0731
-	-delta_H 0 # Not possible to calculate enthalpy of reaction ThCl4
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction ThCl4
+#         Enthalpy of formation:        -0 kcal/mol
 
 Th+4 + F- = ThF+3
         -llnl_gamma 5
         log_k 7.8725
-	-delta_H -4.87436 kJ/mol # Calculated enthalpy of reaction ThF+3
-#	Enthalpy of formation:	-265.115 kcal/mol
+          -delta_H -4.87436 kJ/mol # Calculated enthalpy of reaction ThF+3
+#         Enthalpy of formation:        -265.115 kcal/mol
         -analytic 1.1679e+2 3.9201e-2 -2.2118e+3 -4.5736e+1 -3.4548e+1
 #       -Range:  0-300
 
 2 F- + Th+4 = ThF2+2
         -llnl_gamma 4.5
         log_k 14.0884
-	-delta_H -7.77806 kJ/mol # Calculated enthalpy of reaction ThF2+2
-#	Enthalpy of formation:	-345.959 kcal/mol
+          -delta_H -7.77806 kJ/mol # Calculated enthalpy of reaction ThF2+2
+#         Enthalpy of formation:        -345.959 kcal/mol
         -analytic 2.32e+2 7.9567e-2 -4.4418e+3 -9.1617e+1 -6.9379e+1
 #       -Range:  0-300
 
 3 F- + Th+4 = ThF3+
         -llnl_gamma 4
         log_k 18.7357
-	-delta_H -11.7068 kJ/mol # Calculated enthalpy of reaction ThF3+
-#	Enthalpy of formation:	-427.048 kcal/mol
+          -delta_H -11.7068 kJ/mol # Calculated enthalpy of reaction ThF3+
+#         Enthalpy of formation:        -427.048 kcal/mol
         -analytic 3.4511e+2 1.2149e-1 -6.5065e+3 -1.377e+2 -1.0163e+2
 #       -Range:  0-300
 
 4 F- + Th+4 = ThF4
         -llnl_gamma 3
         log_k 22.1515
-	-delta_H -14.8448 kJ/mol # Calculated enthalpy of reaction ThF4
-#	Enthalpy of formation:	-507.948 kcal/mol
+          -delta_H -14.8448 kJ/mol # Calculated enthalpy of reaction ThF4
+#         Enthalpy of formation:        -507.948 kcal/mol
         -analytic 6.1206e+2 2.1878e-1 -1.1938e+4 -2.4857e+2 -2.0294e+2
 #       -Range:  0-200
 
 Th+4 + HPO4-2 + H+ = ThH2PO4+3
         -llnl_gamma 5
         log_k 11.7061
-	-delta_H 0 # Not possible to calculate enthalpy of reaction ThH2PO4+3
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction ThH2PO4+3
+#         Enthalpy of formation:        -0 kcal/mol
 
 2 H+ + Th+4 + HPO4-2 = ThH3PO4+4
         -llnl_gamma 5.5
         log_k 11.1197
-	-delta_H 0 # Not possible to calculate enthalpy of reaction ThH3PO4+4
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction ThH3PO4+4
+#         Enthalpy of formation:        -0 kcal/mol
 
 Th+4 + HPO4-2 = ThHPO4+2
         -llnl_gamma 4.5
         log_k 10.6799
-	-delta_H 0.1046 kJ/mol # Calculated enthalpy of reaction ThHPO4+2
-#	Enthalpy of formation:	-492.59 kcal/mol
+          -delta_H 0.1046 kJ/mol # Calculated enthalpy of reaction ThHPO4+2
+#         Enthalpy of formation:        -492.59 kcal/mol
 Th+4 + H2O = ThOH+3 + H+
         -llnl_gamma 5
         log_k -3.8871
-	-delta_H 25.0275 kJ/mol # Calculated enthalpy of reaction ThOH+3
-#	Enthalpy of formation:	-1029.83 kJ/mol
+          -delta_H 25.0275 kJ/mol # Calculated enthalpy of reaction ThOH+3
+#         Enthalpy of formation:        -1029.83 kJ/mol
         -analytic 1.0495e+1 5.1532e-3 -8.6396e+2 -4.842e+0 -9.2609e+4
 #       -Range:  0-300
 
 Th+4 + SO4-2 = ThSO4+2
         -llnl_gamma 4.5
         log_k 5.3143
-	-delta_H 16.3511 kJ/mol # Calculated enthalpy of reaction ThSO4+2
-#	Enthalpy of formation:	-397.292 kcal/mol
+          -delta_H 16.3511 kJ/mol # Calculated enthalpy of reaction ThSO4+2
+#         Enthalpy of formation:        -397.292 kcal/mol
         -analytic 1.9443e+2 7.5245e-2 -4.501e+3 -7.9379e+1 -7.0291e+1
 #       -Range:  0-300
 
 2 HAcetate + Tl+ = Tl(Acetate)2- + 2 H+
         -llnl_gamma 4
         log_k -10.0129
-	-delta_H 1.2552 kJ/mol # Calculated enthalpy of reaction Tl(Acetate)2-
-#	Enthalpy of formation:	-230.62 kcal/mol
+          -delta_H 1.2552 kJ/mol # Calculated enthalpy of reaction Tl(Acetate)2-
+#         Enthalpy of formation:        -230.62 kcal/mol
         -analytic -1.8123e+2 -4.0616e-2 5.0741e+3 6.7216e+1 7.9229e+1
 #       -Range:  0-300
 
 Tl+ + HAcetate = TlAcetate + H+
         -llnl_gamma 3
         log_k -4.8672
-	-delta_H 6.15048 kJ/mol # Calculated enthalpy of reaction TlAcetate
-#	Enthalpy of formation:	-113.35 kcal/mol
+          -delta_H 6.15048 kJ/mol # Calculated enthalpy of reaction TlAcetate
+#         Enthalpy of formation:        -113.35 kcal/mol
         -analytic 9.2977e+0 -3.4368e-3 -2.1748e+3 -3.1454e+0 1.7273e+5
 #       -Range:  0-300
 
 2 HAcetate + Tm+3 = Tm(Acetate)2+ + 2 H+
         -llnl_gamma 4
         log_k -4.9844
-	-delta_H -32.5934 kJ/mol # Calculated enthalpy of reaction Tm(Acetate)2+
-#	Enthalpy of formation:	-408.49 kcal/mol
+          -delta_H -32.5934 kJ/mol # Calculated enthalpy of reaction Tm(Acetate)2+
+#         Enthalpy of formation:        -408.49 kcal/mol
         -analytic -2.8983e+1 2.0256e-3 -1.1525e+3 8.2163e+0 6.182e+5
 #       -Range:  0-300
 
 3 HAcetate + Tm+3 = Tm(Acetate)3 + 3 H+
         -llnl_gamma 3
         log_k -8.3783
-	-delta_H -54.8104 kJ/mol # Calculated enthalpy of reaction Tm(Acetate)3
-#	Enthalpy of formation:	-529.9 kcal/mol
+          -delta_H -54.8104 kJ/mol # Calculated enthalpy of reaction Tm(Acetate)3
+#         Enthalpy of formation:        -529.9 kcal/mol
         -analytic -2.89e+1 4.9633e-3 -1.6574e+3 6.0186e+0 8.6624e+5
 #       -Range:  0-300
 
 2 HCO3- + Tm+3 = Tm(CO3)2- + 2 H+
         -llnl_gamma 4
         log_k -7.1576
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Tm(CO3)2-
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Tm(CO3)2-
+#         Enthalpy of formation:        -0 kcal/mol
 
 2 HPO4-2 + Tm+3 = Tm(HPO4)2-
         -llnl_gamma 4
         log_k 10.1
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Tm(HPO4)2-
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Tm(HPO4)2-
+#         Enthalpy of formation:        -0 kcal/mol
 
 2 HPO4-2 + Tm+3 = Tm(PO4)2-3 + 2 H+
         -llnl_gamma 4
         log_k -3.0437
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Tm(PO4)2-3
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Tm(PO4)2-3
+#         Enthalpy of formation:        -0 kcal/mol
 
 2 SO4-2 + Tm+3 = Tm(SO4)2-
         -llnl_gamma 4
         log_k 5.1
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Tm(SO4)2-
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Tm(SO4)2-
+#         Enthalpy of formation:        -0 kcal/mol
 
 Tm+3 + HAcetate = TmAcetate+2 + H+
         -llnl_gamma 4.5
         log_k -2.1184
-	-delta_H -16.3176 kJ/mol # Calculated enthalpy of reaction TmAcetate+2
-#	Enthalpy of formation:	-288.5 kcal/mol
+          -delta_H -16.3176 kJ/mol # Calculated enthalpy of reaction TmAcetate+2
+#         Enthalpy of formation:        -288.5 kcal/mol
         -analytic -1.6068e+1 1.2043e-3 -6.2777e+2 4.8318e+0 3.3363e+5
 #       -Range:  0-300
 
 Tm+3 + HCO3- = TmCO3+ + H+
         -llnl_gamma 4
         log_k -2.1125
-	-delta_H 86.6004 kJ/mol # Calculated enthalpy of reaction TmCO3+
-#	Enthalpy of formation:	-312.7 kcal/mol
+          -delta_H 86.6004 kJ/mol # Calculated enthalpy of reaction TmCO3+
+#         Enthalpy of formation:        -312.7 kcal/mol
         -analytic 2.3889e+2 5.4733e-2 -6.9382e+3 -9.4581e+1 -1.0833e+2
 #       -Range:  0-300
 
 Tm+3 + Cl- = TmCl+2
         -llnl_gamma 4.5
         log_k 0.2353
-	-delta_H 13.1085 kJ/mol # Calculated enthalpy of reaction TmCl+2
-#	Enthalpy of formation:	-205.3 kcal/mol
+          -delta_H 13.1085 kJ/mol # Calculated enthalpy of reaction TmCl+2
+#         Enthalpy of formation:        -205.3 kcal/mol
         -analytic 7.4795e+1 3.7655e-2 -1.5701e+3 -3.2531e+1 -2.4523e+1
 #       -Range:  0-300
 
 2 Cl- + Tm+3 = TmCl2+
         -llnl_gamma 4
         log_k -0.0425
-	-delta_H 15.7569 kJ/mol # Calculated enthalpy of reaction TmCl2+
-#	Enthalpy of formation:	-244.6 kcal/mol
+          -delta_H 15.7569 kJ/mol # Calculated enthalpy of reaction TmCl2+
+#         Enthalpy of formation:        -244.6 kcal/mol
         -analytic 2.0352e+2 7.9173e-2 -4.8574e+3 -8.5202e+1 -7.5855e+1
 #       -Range:  0-300
 
 3 Cl- + Tm+3 = TmCl3
         -llnl_gamma 3
         log_k -0.4669
-	-delta_H 5.43502 kJ/mol # Calculated enthalpy of reaction TmCl3
-#	Enthalpy of formation:	-287 kcal/mol
+          -delta_H 5.43502 kJ/mol # Calculated enthalpy of reaction TmCl3
+#         Enthalpy of formation:        -287 kcal/mol
         -analytic 3.9793e+2 1.2777e-1 -1.007e+4 -1.6272e+2 -1.5725e+2
 #       -Range:  0-300
 
 4 Cl- + Tm+3 = TmCl4-
         -llnl_gamma 4
         log_k -0.8913
-	-delta_H -20.3677 kJ/mol # Calculated enthalpy of reaction TmCl4-
-#	Enthalpy of formation:	-333.1 kcal/mol
+          -delta_H -20.3677 kJ/mol # Calculated enthalpy of reaction TmCl4-
+#         Enthalpy of formation:        -333.1 kcal/mol
         -analytic 4.3574e+2 1.2655e-1 -1.0713e+4 -1.7716e+2 -1.673e+2
 #       -Range:  0-300
 
 Tm+3 + F- = TmF+2
         -llnl_gamma 4.5
         log_k 4.8085
-	-delta_H 23.6396 kJ/mol # Calculated enthalpy of reaction TmF+2
-#	Enthalpy of formation:	-243 kcal/mol
+          -delta_H 23.6396 kJ/mol # Calculated enthalpy of reaction TmF+2
+#         Enthalpy of formation:        -243 kcal/mol
         -analytic 9.7686e+1 4.189e-2 -2.5909e+3 -3.9059e+1 -4.0457e+1
 #       -Range:  0-300
 
 2 F- + Tm+3 = TmF2+
         -llnl_gamma 4
         log_k 8.3709
-	-delta_H 12.552 kJ/mol # Calculated enthalpy of reaction TmF2+
-#	Enthalpy of formation:	-325.8 kcal/mol
+          -delta_H 12.552 kJ/mol # Calculated enthalpy of reaction TmF2+
+#         Enthalpy of formation:        -325.8 kcal/mol
         -analytic 2.2986e+2 8.4119e-2 -5.2144e+3 -9.2558e+1 -8.1433e+1
 #       -Range:  0-300
 
 3 F- + Tm+3 = TmF3
         -llnl_gamma 3
         log_k 10.9804
-	-delta_H -12.7612 kJ/mol # Calculated enthalpy of reaction TmF3
-#	Enthalpy of formation:	-412 kcal/mol
+          -delta_H -12.7612 kJ/mol # Calculated enthalpy of reaction TmF3
+#         Enthalpy of formation:        -412 kcal/mol
         -analytic 4.2855e+2 1.3445e-1 -9.7045e+3 -1.7177e+2 -1.5156e+2
 #       -Range:  0-300
 
 4 F- + Tm+3 = TmF4-
         -llnl_gamma 4
         log_k 13.1501
-	-delta_H -60.668 kJ/mol # Calculated enthalpy of reaction TmF4-
-#	Enthalpy of formation:	-503.6 kcal/mol
+          -delta_H -60.668 kJ/mol # Calculated enthalpy of reaction TmF4-
+#         Enthalpy of formation:        -503.6 kcal/mol
         -analytic 4.6559e+2 1.3386e-1 -9.179e+3 -1.865e+2 -1.4337e+2
 #       -Range:  0-300
 
 Tm+3 + HPO4-2 + H+ = TmH2PO4+2
         -llnl_gamma 4.5
         log_k 9.4484
-	-delta_H -20.4388 kJ/mol # Calculated enthalpy of reaction TmH2PO4+2
-#	Enthalpy of formation:	-482.2 kcal/mol
+          -delta_H -20.4388 kJ/mol # Calculated enthalpy of reaction TmH2PO4+2
+#         Enthalpy of formation:        -482.2 kcal/mol
         -analytic 1.036e+2 6.3085e-2 6.0731e+2 -4.6456e+1 9.4456e+0
 #       -Range:  0-300
 
 Tm+3 + HCO3- = TmHCO3+2
         -llnl_gamma 4.5
         log_k 1.7724
-	-delta_H 5.01243 kJ/mol # Calculated enthalpy of reaction TmHCO3+2
-#	Enthalpy of formation:	-332.2 kcal/mol
+          -delta_H 5.01243 kJ/mol # Calculated enthalpy of reaction TmHCO3+2
+#         Enthalpy of formation:        -332.2 kcal/mol
         -analytic 3.3102e+1 3.101e-2 2.988e+2 -1.6791e+1 4.6524e+0
 #       -Range:  0-300
 
 Tm+3 + HPO4-2 = TmHPO4+
         -llnl_gamma 4
         log_k 5.9
-	-delta_H 0 # Not possible to calculate enthalpy of reaction TmHPO4+
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction TmHPO4+
+#         Enthalpy of formation:        -0 kcal/mol
 
 Tm+3 + NO3- = TmNO3+2
         -llnl_gamma 4.5
         log_k 0.2148
-	-delta_H -33.7691 kJ/mol # Calculated enthalpy of reaction TmNO3+2
-#	Enthalpy of formation:	-226 kcal/mol
+          -delta_H -33.7691 kJ/mol # Calculated enthalpy of reaction TmNO3+2
+#         Enthalpy of formation:        -226 kcal/mol
         -analytic 1.1085e+1 2.4898e-2 2.5664e+3 -1.0861e+1 4.0043e+1
 #       -Range:  0-300
 
 Tm+3 + H2O = TmO+ + 2 H+
         -llnl_gamma 4
         log_k -15.8972
-	-delta_H 105.508 kJ/mol # Calculated enthalpy of reaction TmO+
-#	Enthalpy of formation:	-211.6 kcal/mol
+          -delta_H 105.508 kJ/mol # Calculated enthalpy of reaction TmO+
+#         Enthalpy of formation:        -211.6 kcal/mol
         -analytic 1.7572e+2 2.8756e-2 -1.3096e+4 -6.315e+1 -2.0441e+2
 #       -Range:  0-300
 
 2 H2O + Tm+3 = TmO2- + 4 H+
         -llnl_gamma 4
         log_k -32.6741
-	-delta_H 266.663 kJ/mol # Calculated enthalpy of reaction TmO2-
-#	Enthalpy of formation:	-241.4 kcal/mol
+          -delta_H 266.663 kJ/mol # Calculated enthalpy of reaction TmO2-
+#         Enthalpy of formation:        -241.4 kcal/mol
         -analytic 3.3118e+1 -5.2802e-3 -1.1318e+4 -8.4764e+0 -4.6998e+5
 #       -Range:  0-300
 
 2 H2O + Tm+3 = TmO2H + 3 H+
         -llnl_gamma 3
         log_k -24.1712
-	-delta_H 211.853 kJ/mol # Calculated enthalpy of reaction TmO2H
-#	Enthalpy of formation:	-254.5 kcal/mol
+          -delta_H 211.853 kJ/mol # Calculated enthalpy of reaction TmO2H
+#         Enthalpy of formation:        -254.5 kcal/mol
         -analytic 3.1648e+2 4.4527e-2 -2.1821e+4 -1.1345e+2 -3.4059e+2
 #       -Range:  0-300
 
 Tm+3 + H2O = TmOH+2 + H+
         -llnl_gamma 4.5
         log_k -7.6876
-	-delta_H 74.5463 kJ/mol # Calculated enthalpy of reaction TmOH+2
-#	Enthalpy of formation:	-219 kcal/mol
+          -delta_H 74.5463 kJ/mol # Calculated enthalpy of reaction TmOH+2
+#         Enthalpy of formation:        -219 kcal/mol
         -analytic 5.7572e+1 1.1162e-2 -5.6381e+3 -2.0074e+1 -8.7994e+1
 #       -Range:  0-300
 
 Tm+3 + HPO4-2 = TmPO4 + H+
         -llnl_gamma 3
         log_k 0.4782
-	-delta_H 0 # Not possible to calculate enthalpy of reaction TmPO4
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction TmPO4
+#         Enthalpy of formation:        -0 kcal/mol
 
 Tm+3 + SO4-2 = TmSO4+
         -llnl_gamma 4
         log_k 3.5697
-	-delta_H 19.9995 kJ/mol # Calculated enthalpy of reaction TmSO4+
-#	Enthalpy of formation:	-381.12 kcal/mol
+          -delta_H 19.9995 kJ/mol # Calculated enthalpy of reaction TmSO4+
+#         Enthalpy of formation:        -381.12 kcal/mol
         -analytic 3.0441e+2 8.607e-2 -8.9592e+3 -1.1979e+2 -1.3989e+2
 #       -Range:  0-300
 
 4 HCO3- + U+4 = U(CO3)4-4 + 4 H+
         -llnl_gamma 4
         log_k -6.2534
-	-delta_H 0 # Not possible to calculate enthalpy of reaction U(CO3)4-4
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction U(CO3)4-4
+#         Enthalpy of formation:        -0 kcal/mol
 
 5 HCO3- + U+4 = U(CO3)5-6 + 5 H+
         -llnl_gamma 4
         log_k -17.7169
-	-delta_H 53.5172 kJ/mol # Calculated enthalpy of reaction U(CO3)5-6
-#	Enthalpy of formation:	-3987.35 kJ/mol
+          -delta_H 53.5172 kJ/mol # Calculated enthalpy of reaction U(CO3)5-6
+#         Enthalpy of formation:        -3987.35 kJ/mol
         -analytic 6.302e+2 1.9391e-1 -1.9238e+4 -2.5912e+2 -3.0038e+2
 #       -Range:  0-300
 
 2 NO3- + U+4 = U(NO3)2+2
         -llnl_gamma 4.5
         log_k 2.261
-	-delta_H 0 # Not possible to calculate enthalpy of reaction U(NO3)2+2
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction U(NO3)2+2
+#         Enthalpy of formation:        -0 kcal/mol
 
 4 H2O + U+4 = U(OH)4 + 4 H+
         -llnl_gamma 3
         log_k -4.57
-	-delta_H 78.7553 kJ/mol # Calculated enthalpy of reaction U(OH)4
-#	Enthalpy of formation:	-1655.8 kJ/mol
+          -delta_H 78.7553 kJ/mol # Calculated enthalpy of reaction U(OH)4
+#         Enthalpy of formation:        -1655.8 kJ/mol
         -analytic 2.6685e+2 9.8204e-2 -9.4428e+3 -1.0871e+2 -1.6045e+2
 #       -Range:  0-200
 
 2 Thiocyanate- + U+4 = U(Thiocyanate)2+2
         -llnl_gamma 4.5
         log_k 4.26
-	-delta_H 0 # Not possible to calculate enthalpy of reaction U(Thiocyanate)2+2
-#	Enthalpy of formation:	-456.4 kJ/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction U(Thiocyanate)2+2
+#         Enthalpy of formation:        -456.4 kJ/mol
         -analytic 6.2193e+0 2.7673e-2 2.4326e+3 -7.4158e+0 3.7957e+1
 #       -Range:  0-300
 
 2 SO4-2 + U+4 = U(SO4)2
         -llnl_gamma 3
         log_k 10.3507
-	-delta_H 33.2232 kJ/mol # Calculated enthalpy of reaction U(SO4)2
-#	Enthalpy of formation:	-2377.18 kJ/mol
+          -delta_H 33.2232 kJ/mol # Calculated enthalpy of reaction U(SO4)2
+#         Enthalpy of formation:        -2377.18 kJ/mol
         -analytic 4.9476e+2 1.7832e-1 -1.1901e+4 -2.0111e+2 -2.0227e+2
 #       -Range:  0-200
 
 U+4 + Br- = UBr+3
         -llnl_gamma 5
         log_k 1.424
-	-delta_H 0 # Not possible to calculate enthalpy of reaction UBr+3
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction UBr+3
+#         Enthalpy of formation:        -0 kcal/mol
 
 U+4 + Cl- = UCl+3
         -llnl_gamma 5
         log_k 1.7073
-	-delta_H -18.9993 kJ/mol # Calculated enthalpy of reaction UCl+3
-#	Enthalpy of formation:	-777.279 kJ/mol
+          -delta_H -18.9993 kJ/mol # Calculated enthalpy of reaction UCl+3
+#         Enthalpy of formation:        -777.279 kJ/mol
         -analytic 9.4418e+1 4.1718e-2 -7.0675e+2 -4.1532e+1 -1.1056e+1
 #       -Range:  0-300
 
 U+4 + F- = UF+3
         -llnl_gamma 5
         log_k 9.2403
-	-delta_H -5.6024 kJ/mol # Calculated enthalpy of reaction UF+3
-#	Enthalpy of formation:	-932.15 kJ/mol
+          -delta_H -5.6024 kJ/mol # Calculated enthalpy of reaction UF+3
+#         Enthalpy of formation:        -932.15 kJ/mol
         -analytic 1.1828e+2 3.8097e-2 -2.2531e+3 -4.5594e+1 -3.5193e+1
 #       -Range:  0-300
 
 2 F- + U+4 = UF2+2
         -llnl_gamma 4.5
         log_k 16.1505
-	-delta_H -3.5048 kJ/mol # Calculated enthalpy of reaction UF2+2
-#	Enthalpy of formation:	-1265.4 kJ/mol
+          -delta_H -3.5048 kJ/mol # Calculated enthalpy of reaction UF2+2
+#         Enthalpy of formation:        -1265.4 kJ/mol
         -analytic 2.3537e+2 7.7064e-2 -4.8455e+3 -9.1296e+1 -7.5679e+1
 #       -Range:  0-300
 
 3 F- + U+4 = UF3+
         -llnl_gamma 4
         log_k 21.4806
-	-delta_H 0.4938 kJ/mol # Calculated enthalpy of reaction UF3+
-#	Enthalpy of formation:	-1596.75 kJ/mol
+          -delta_H 0.4938 kJ/mol # Calculated enthalpy of reaction UF3+
+#         Enthalpy of formation:        -1596.75 kJ/mol
         -analytic 3.5097e+2 1.1714e-1 -7.4569e+3 -1.3714e+2 -1.1646e+2
 #       -Range:  0-300
 
 4 F- + U+4 = UF4
         -llnl_gamma 3
         log_k 25.4408
-	-delta_H -4.2146 kJ/mol # Calculated enthalpy of reaction UF4
-#	Enthalpy of formation:	-1936.81 kJ/mol
+          -delta_H -4.2146 kJ/mol # Calculated enthalpy of reaction UF4
+#         Enthalpy of formation:        -1936.81 kJ/mol
         -analytic 7.8549e+2 2.7922e-1 -1.6213e+4 -3.1881e+2 -2.7559e+2
 #       -Range:  0-200
 
 5 F- + U+4 = UF5-
         -llnl_gamma 4
         log_k 26.811
-	-delta_H 0 # Not possible to calculate enthalpy of reaction UF5-
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction UF5-
+#         Enthalpy of formation:        -0 kcal/mol
 
 6 F- + U+4 = UF6-2
         -llnl_gamma 4
         log_k 28.8412
-	-delta_H 0 # Not possible to calculate enthalpy of reaction UF6-2
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction UF6-2
+#         Enthalpy of formation:        -0 kcal/mol
 
 U+4 + I- = UI+3
         -llnl_gamma 5
         log_k 1.2151
-	-delta_H 0 # Not possible to calculate enthalpy of reaction UI+3
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction UI+3
+#         Enthalpy of formation:        -0 kcal/mol
 
 U+4 + NO3- = UNO3+3
         -llnl_gamma 5
         log_k 1.4506
-	-delta_H 0 # Not possible to calculate enthalpy of reaction UNO3+3
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction UNO3+3
+#         Enthalpy of formation:        -0 kcal/mol
 
 2 HCO3- + UO2+2 = UO2(CO3)2-2 + 2 H+
         -llnl_gamma 4
         log_k -3.7467
-	-delta_H 47.9065 kJ/mol # Calculated enthalpy of reaction UO2(CO3)2-2
-#	Enthalpy of formation:	-2350.96 kJ/mol
+          -delta_H 47.9065 kJ/mol # Calculated enthalpy of reaction UO2(CO3)2-2
+#         Enthalpy of formation:        -2350.96 kJ/mol
         -analytic 2.6569e+2 8.1552e-2 -9.0918e+3 -1.0638e+2 -1.4195e+2
 #       -Range:  0-300
 
 3 HCO3- + UO2+ = UO2(CO3)3-5 + 3 H+
         -llnl_gamma 4
         log_k -23.6241
-	-delta_H 0 # Not possible to calculate enthalpy of reaction UO2(CO3)3-5
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction UO2(CO3)3-5
+#         Enthalpy of formation:        -0 kcal/mol
 
 3 HCO3- + UO2+2 = UO2(CO3)3-4 + 3 H+
         -llnl_gamma 4
         log_k -9.4302
-	-delta_H 4.9107 kJ/mol # Calculated enthalpy of reaction UO2(CO3)3-4
-#	Enthalpy of formation:	-3083.89 kJ/mol
+          -delta_H 4.9107 kJ/mol # Calculated enthalpy of reaction UO2(CO3)3-4
+#         Enthalpy of formation:        -3083.89 kJ/mol
         -analytic 3.7918e+2 1.1789e-1 -1.0233e+4 -1.5738e+2 -1.5978e+2
 #       -Range:  0-300
 
 3 H+ + 2 HPO4-2 + UO2+2 = UO2(H2PO4)(H3PO4)+
         -llnl_gamma 4
         log_k 22.7537
-	-delta_H 0 # Not possible to calculate enthalpy of reaction UO2(H2PO4)(H3PO4)+
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction UO2(H2PO4)(H3PO4)+
+#         Enthalpy of formation:        -0 kcal/mol
 
 2 HPO4-2 + 2 H+ + UO2+2 = UO2(H2PO4)2
         -llnl_gamma 3
         log_k 21.7437
-	-delta_H 0 # Not possible to calculate enthalpy of reaction UO2(H2PO4)2
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction UO2(H2PO4)2
+#         Enthalpy of formation:        -0 kcal/mol
 
 2 IO3- + UO2+2 = UO2(IO3)2
         -llnl_gamma 3
         log_k 2.9969
-	-delta_H 0 # Not possible to calculate enthalpy of reaction UO2(IO3)2
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction UO2(IO3)2
+#         Enthalpy of formation:        -0 kcal/mol
 
 2 N3- + UO2+2 = UO2(N3)2
         -llnl_gamma 3
         log_k 4.3301
-	-delta_H 0 # Not possible to calculate enthalpy of reaction UO2(N3)2
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction UO2(N3)2
+#         Enthalpy of formation:        -0 kcal/mol
 
 3 N3- + UO2+2 = UO2(N3)3-
         -llnl_gamma 4
         log_k 5.7401
-	-delta_H 0 # Not possible to calculate enthalpy of reaction UO2(N3)3-
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction UO2(N3)3-
+#         Enthalpy of formation:        -0 kcal/mol
 
 4 N3- + UO2+2 = UO2(N3)4-2
         -llnl_gamma 4
         log_k 4.92
-	-delta_H 0 # Not possible to calculate enthalpy of reaction UO2(N3)4-2
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction UO2(N3)4-2
+#         Enthalpy of formation:        -0 kcal/mol
 
 2 H2O + UO2+2 = UO2(OH)2 + 2 H+
         -llnl_gamma 3
         log_k -10.3146
-	-delta_H 0 # Not possible to calculate enthalpy of reaction UO2(OH)2
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction UO2(OH)2
+#         Enthalpy of formation:        -0 kcal/mol
 
 3 H2O + UO2+2 = UO2(OH)3- + 3 H+
         -llnl_gamma 4
         log_k -19.2218
-	-delta_H 0 # Not possible to calculate enthalpy of reaction UO2(OH)3-
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction UO2(OH)3-
+#         Enthalpy of formation:        -0 kcal/mol
 
 4 H2O + UO2+2 = UO2(OH)4-2 + 4 H+
         -llnl_gamma 4
         log_k -33.0291
-	-delta_H 0 # Not possible to calculate enthalpy of reaction UO2(OH)4-2
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction UO2(OH)4-2
+#         Enthalpy of formation:        -0 kcal/mol
 
 2 Thiocyanate- + UO2+2 = UO2(Thiocyanate)2
         -llnl_gamma 3
         log_k 1.2401
-	-delta_H 0 # Not possible to calculate enthalpy of reaction UO2(Thiocyanate)2
-#	Enthalpy of formation:	-857.3 kJ/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction UO2(Thiocyanate)2
+#         Enthalpy of formation:        -857.3 kJ/mol
         -analytic 9.4216e+1 3.284e-2 -2.4849e+3 -3.8162e+1 -4.2231e+1
 #       -Range:  0-200
 
 3 Thiocyanate- + UO2+2 = UO2(Thiocyanate)3-
         -llnl_gamma 4
         log_k 2.1001
-	-delta_H 0 # Not possible to calculate enthalpy of reaction UO2(Thiocyanate)3-
-#	Enthalpy of formation:	-783.8 kJ/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction UO2(Thiocyanate)3-
+#         Enthalpy of formation:        -783.8 kJ/mol
         -analytic 1.6622e+1 2.2714e-2 4.9707e+2 -9.2785e+0 7.7512e+0
 #       -Range:  0-300
 
 2 SO3-2 + UO2+2 = UO2(SO3)2-2
         -llnl_gamma 4
         log_k 7.9101
-	-delta_H 0 # Not possible to calculate enthalpy of reaction UO2(SO3)2-2
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction UO2(SO3)2-2
+#         Enthalpy of formation:        -0 kcal/mol
 
 2 SO4-2 + UO2+2 = UO2(SO4)2-2
         -llnl_gamma 4
         log_k 3.9806
-	-delta_H 35.6242 kJ/mol # Calculated enthalpy of reaction UO2(SO4)2-2
-#	Enthalpy of formation:	-2802.58 kJ/mol
+          -delta_H 35.6242 kJ/mol # Calculated enthalpy of reaction UO2(SO4)2-2
+#         Enthalpy of formation:        -2802.58 kJ/mol
         -analytic 3.9907e+2 1.3536e-1 -1.0813e+4 -1.613e+2 -1.6884e+2
 #       -Range:  0-300
 
 UO2+2 + Br- = UO2Br+
         -llnl_gamma 4
         log_k 0.184
-	-delta_H 0 # Not possible to calculate enthalpy of reaction UO2Br+
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction UO2Br+
+#         Enthalpy of formation:        -0 kcal/mol
 
 UO2+2 + BrO3- = UO2BrO3+
         -llnl_gamma 4
         log_k 0.551
-	-delta_H 0.46952 kJ/mol # Calculated enthalpy of reaction UO2BrO3+
-#	Enthalpy of formation:	-1085.6 kJ/mol
+          -delta_H 0.46952 kJ/mol # Calculated enthalpy of reaction UO2BrO3+
+#         Enthalpy of formation:        -1085.6 kJ/mol
         -analytic 8.2618e+1 2.6921e-2 -2.0144e+3 -3.3673e+1 -3.1457e+1
 #       -Range:  0-300
 
 UO2+2 + HCO3- = UO2CO3 + H+
         -llnl_gamma 3
         log_k -0.6634
-	-delta_H 19.7032 kJ/mol # Calculated enthalpy of reaction UO2CO3
-#	Enthalpy of formation:	-1689.23 kJ/mol
+          -delta_H 19.7032 kJ/mol # Calculated enthalpy of reaction UO2CO3
+#         Enthalpy of formation:        -1689.23 kJ/mol
         -analytic 7.3898e+1 2.8127e-2 -2.4347e+3 -3.0217e+1 -4.1371e+1
 #       -Range:  0-200
 
 UO2+2 + Cl- = UO2Cl+
         -llnl_gamma 4
         log_k 0.1572
-	-delta_H 8.00167 kJ/mol # Calculated enthalpy of reaction UO2Cl+
-#	Enthalpy of formation:	-1178.08 kJ/mol
+          -delta_H 8.00167 kJ/mol # Calculated enthalpy of reaction UO2Cl+
+#         Enthalpy of formation:        -1178.08 kJ/mol
         -analytic 9.8139e+1 3.8869e-2 -2.3178e+3 -4.1133e+1 -3.6196e+1
 #       -Range:  0-300
 
 2 Cl- + UO2+2 = UO2Cl2
         -llnl_gamma 3
         log_k -1.1253
-	-delta_H 15.0013 kJ/mol # Calculated enthalpy of reaction UO2Cl2
-#	Enthalpy of formation:	-1338.16 kJ/mol
+          -delta_H 15.0013 kJ/mol # Calculated enthalpy of reaction UO2Cl2
+#         Enthalpy of formation:        -1338.16 kJ/mol
         -analytic 3.4087e+1 1.384e-2 -1.3664e+3 -1.4043e+1 -2.3216e+1
 #       -Range:  0-200
 
 UO2+2 + ClO3- = UO2ClO3+
         -llnl_gamma 4
         log_k 0.4919
-	-delta_H -3.9266 kJ/mol # Calculated enthalpy of reaction UO2ClO3+
-#	Enthalpy of formation:	-1126.9 kJ/mol
+          -delta_H -3.9266 kJ/mol # Calculated enthalpy of reaction UO2ClO3+
+#         Enthalpy of formation:        -1126.9 kJ/mol
         -analytic 9.6263e+1 2.8926e-2 -2.3068e+3 -3.9057e+1 -3.6025e+1
 #       -Range:  0-300
 
 UO2+2 + F- = UO2F+
         -llnl_gamma 4
         log_k 5.0502
-	-delta_H 1.6976 kJ/mol # Calculated enthalpy of reaction UO2F+
-#	Enthalpy of formation:	-1352.65 kJ/mol
+          -delta_H 1.6976 kJ/mol # Calculated enthalpy of reaction UO2F+
+#         Enthalpy of formation:        -1352.65 kJ/mol
         -analytic 1.1476e+2 4.0682e-2 -2.4467e+3 -4.5914e+1 -3.8212e+1
 #       -Range:  0-300
 
 2 F- + UO2+2 = UO2F2
         -llnl_gamma 3
         log_k 8.5403
-	-delta_H 2.0962 kJ/mol # Calculated enthalpy of reaction UO2F2
-#	Enthalpy of formation:	-1687.6 kJ/mol
+          -delta_H 2.0962 kJ/mol # Calculated enthalpy of reaction UO2F2
+#         Enthalpy of formation:        -1687.6 kJ/mol
         -analytic 2.7673e+2 9.919e-2 -5.8371e+3 -1.1242e+2 -9.9219e+1
 #       -Range:  0-200
 
 3 F- + UO2+2 = UO2F3-
         -llnl_gamma 4
         log_k 10.7806
-	-delta_H 2.3428 kJ/mol # Calculated enthalpy of reaction UO2F3-
-#	Enthalpy of formation:	-2022.7 kJ/mol
+          -delta_H 2.3428 kJ/mol # Calculated enthalpy of reaction UO2F3-
+#         Enthalpy of formation:        -2022.7 kJ/mol
         -analytic 3.3383e+2 9.216e-2 -8.7975e+3 -1.2972e+2 -1.3738e+2
 #       -Range:  0-300
 
 4 F- + UO2+2 = UO2F4-2
         -llnl_gamma 4
         log_k 11.5407
-	-delta_H 0.2814 kJ/mol # Calculated enthalpy of reaction UO2F4-2
-#	Enthalpy of formation:	-2360.11 kJ/mol
+          -delta_H 0.2814 kJ/mol # Calculated enthalpy of reaction UO2F4-2
+#         Enthalpy of formation:        -2360.11 kJ/mol
         -analytic 4.4324e+2 1.3808e-1 -1.0705e+4 -1.7657e+2 -1.6718e+2
 #       -Range:  0-300
 
 UO2+2 + HPO4-2 + H+ = UO2H2PO4+
         -llnl_gamma 4
         log_k 11.6719
-	-delta_H 0 # Not possible to calculate enthalpy of reaction UO2H2PO4+
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction UO2H2PO4+
+#         Enthalpy of formation:        -0 kcal/mol
 
 2 H+ + UO2+2 + HPO4-2 = UO2H3PO4+2
         -llnl_gamma 4.5
         log_k 11.3119
-	-delta_H 0 # Not possible to calculate enthalpy of reaction UO2H3PO4+2
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction UO2H3PO4+2
+#         Enthalpy of formation:        -0 kcal/mol
 
 UO2+2 + HPO4-2 = UO2HPO4
         -llnl_gamma 3
         log_k 8.4398
-	-delta_H 0 # Not possible to calculate enthalpy of reaction UO2HPO4
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction UO2HPO4
+#         Enthalpy of formation:        -0 kcal/mol
 
 UO2+2 + IO3- = UO2IO3+
         -llnl_gamma 4
         log_k 1.7036
-	-delta_H 11.4336 kJ/mol # Calculated enthalpy of reaction UO2IO3+
-#	Enthalpy of formation:	-1228.9 kJ/mol
+          -delta_H 11.4336 kJ/mol # Calculated enthalpy of reaction UO2IO3+
+#         Enthalpy of formation:        -1228.9 kJ/mol
         -analytic 1.0428e+2 2.962e-2 -3.2441e+3 -4.0618e+1 -5.0651e+1
 #       -Range:  0-300
 
 UO2+2 + N3- = UO2N3+
         -llnl_gamma 4
         log_k 2.5799
-	-delta_H 0 # Not possible to calculate enthalpy of reaction UO2N3+
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction UO2N3+
+#         Enthalpy of formation:        -0 kcal/mol
 
 UO2+2 + NO3- = UO2NO3+
         -llnl_gamma 4
         log_k 0.2805
-	-delta_H 0 # Not possible to calculate enthalpy of reaction UO2NO3+
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction UO2NO3+
+#         Enthalpy of formation:        -0 kcal/mol
 
 UO2+2 + H2O = UO2OH+ + H+
         -llnl_gamma 4
         log_k -5.2073
-	-delta_H 43.1813 kJ/mol # Calculated enthalpy of reaction UO2OH+
-#	Enthalpy of formation:	-1261.66 kJ/mol
+          -delta_H 43.1813 kJ/mol # Calculated enthalpy of reaction UO2OH+
+#         Enthalpy of formation:        -1261.66 kJ/mol
         -analytic 3.4387e+1 6.0811e-3 -3.3068e+3 -1.2252e+1 -5.1609e+1
 #       -Range:  0-300
 
 UO2+2 + HPO4-2 = UO2PO4- + H+
         -llnl_gamma 4
         log_k 2.0798
-	-delta_H 0 # Not possible to calculate enthalpy of reaction UO2PO4-
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction UO2PO4-
+#         Enthalpy of formation:        -0 kcal/mol
 
 #2.0000 SO3-- + 2.0000 H+ + 1.0000 UO2++  =  UO2S2O3 +1.0000 H2O +1.0000 O2
 #S2O3--  + O2  + H2O = 2.0000 H+  + 2.0000 SO3--   log_k          40.2906
 S2O3-2 + UO2+2 = UO2S2O3
         -llnl_gamma 3
 #        log_k           -38.0666
-	log_k 2.224
-	-delta_H 0 # Not possible to calculate enthalpy of reaction UO2S2O3
-#	Enthalpy of formation:	-0 kcal/mol
+          log_k 2.224
+          -delta_H 0 # Not possible to calculate enthalpy of reaction UO2S2O3
+#         Enthalpy of formation:        -0 kcal/mol
 
 UO2+2 + Thiocyanate- = UO2Thiocyanate+
         -llnl_gamma 4
         log_k 1.4
-	-delta_H 0 # Not possible to calculate enthalpy of reaction UO2Thiocyanate+
-#	Enthalpy of formation:	-939.38 kJ/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction UO2Thiocyanate+
+#         Enthalpy of formation:        -939.38 kJ/mol
         -analytic 4.7033e+0 1.2562e-2 4.9095e+2 -3.5097e+0 7.6593e+0
 #       -Range:  0-300
 
 UO2+2 + SO3-2 = UO2SO3
         -llnl_gamma 3
         log_k 6.7532
-	-delta_H 0 # Not possible to calculate enthalpy of reaction UO2SO3
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction UO2SO3
+#         Enthalpy of formation:        -0 kcal/mol
 
 UO2+2 + SO4-2 = UO2SO4
         -llnl_gamma 3
         log_k 3.0703
-	-delta_H 19.7626 kJ/mol # Calculated enthalpy of reaction UO2SO4
-#	Enthalpy of formation:	-1908.84 kJ/mol
+          -delta_H 19.7626 kJ/mol # Calculated enthalpy of reaction UO2SO4
+#         Enthalpy of formation:        -1908.84 kJ/mol
         -analytic 1.9514e+2 7.0951e-2 -4.9949e+3 -7.9394e+1 -8.4888e+1
 #       -Range:  0-200
 
 U+4 + H2O = UOH+3 + H+
         -llnl_gamma 5
         log_k -0.5472
-	-delta_H 46.9183 kJ/mol # Calculated enthalpy of reaction UOH+3
-#	Enthalpy of formation:	-830.12 kJ/mol
+          -delta_H 46.9183 kJ/mol # Calculated enthalpy of reaction UOH+3
+#         Enthalpy of formation:        -830.12 kJ/mol
         -analytic 4.0793e+1 1.3563e-3 -3.8441e+3 -1.1659e+1 -5.9996e+1
 #       -Range:  0-300
 
 U+4 + Thiocyanate- = UThiocyanate+3
         -llnl_gamma 5
         log_k 2.97
-	-delta_H 0 # Not possible to calculate enthalpy of reaction UThiocyanate+3
-#	Enthalpy of formation:	-541.8 kJ/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction UThiocyanate+3
+#         Enthalpy of formation:        -541.8 kJ/mol
         -analytic 4.0286e-1 1.5909e-2 2.3026e+3 -3.9973e+0 3.5929e+1
 #       -Range:  0-300
 
 U+4 + SO4-2 = USO4+2
         -llnl_gamma 4.5
         log_k 6.5003
-	-delta_H 8.2616 kJ/mol # Calculated enthalpy of reaction USO4+2
-#	Enthalpy of formation:	-1492.54 kJ/mol
+          -delta_H 8.2616 kJ/mol # Calculated enthalpy of reaction USO4+2
+#         Enthalpy of formation:        -1492.54 kJ/mol
         -analytic 1.9418e+2 7.5458e-2 -4.0646e+3 -7.9416e+1 -6.3482e+1
 #       -Range:  0-300
 
 2 H2O + V+3 = V(OH)2+ + 2 H+
         -llnl_gamma 4
         log_k -5.9193
-	-delta_H 0 # Not possible to calculate enthalpy of reaction V(OH)2+
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction V(OH)2+
+#         Enthalpy of formation:        -0 kcal/mol
 
 2 V+3 + 2 H2O = V2(OH)2+4 + 2 H+
         -llnl_gamma 5.5
         log_k -3.8
-	-delta_H 0 # Not possible to calculate enthalpy of reaction V2(OH)2+4
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction V2(OH)2+4
+#         Enthalpy of formation:        -0 kcal/mol
 
 2 H2O + VO2+ = VO(OH)3 + H+
         -llnl_gamma 3
         log_k -3.3
-	-delta_H 0 # Not possible to calculate enthalpy of reaction VO(OH)3
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction VO(OH)3
+#         Enthalpy of formation:        -0 kcal/mol
 
 2 HPO4-2 + VO2+ = VO2(HPO4)2-3
         -llnl_gamma 4
         log_k 8.6
-	-delta_H 0 # Not possible to calculate enthalpy of reaction VO2(HPO4)2-3
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction VO2(HPO4)2-3
+#         Enthalpy of formation:        -0 kcal/mol
 
 2 H2O + VO2+ = VO2(OH)2- + 2 H+
         -llnl_gamma 4
         log_k -7.3
-	-delta_H 0 # Not possible to calculate enthalpy of reaction VO2(OH)2-
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction VO2(OH)2-
+#         Enthalpy of formation:        -0 kcal/mol
 
 VO2+ + F- = VO2F
         -llnl_gamma 3
         log_k 3.35
-	-delta_H 0 # Not possible to calculate enthalpy of reaction VO2F
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction VO2F
+#         Enthalpy of formation:        -0 kcal/mol
 
 2 F- + VO2+ = VO2F2-
         -llnl_gamma 4
         log_k 5.81
-	-delta_H 0 # Not possible to calculate enthalpy of reaction VO2F2-
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction VO2F2-
+#         Enthalpy of formation:        -0 kcal/mol
 
 VO2+ + HPO4-2 + H+ = VO2H2PO4
         -llnl_gamma 3
         log_k 1.68
-	-delta_H 0 # Not possible to calculate enthalpy of reaction VO2H2PO4
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction VO2H2PO4
+#         Enthalpy of formation:        -0 kcal/mol
 
 VO2+ + HPO4-2 = VO2HPO4-
         -llnl_gamma 4
         log_k 5.83
-	-delta_H 0 # Not possible to calculate enthalpy of reaction VO2HPO4-
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction VO2HPO4-
+#         Enthalpy of formation:        -0 kcal/mol
 
 VO2+ + SO4-2 = VO2SO4-
         -llnl_gamma 4
         log_k 1.58
-	-delta_H 0 # Not possible to calculate enthalpy of reaction VO2SO4-
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction VO2SO4-
+#         Enthalpy of formation:        -0 kcal/mol
 
 VO4-3 + H+ = VO3OH-2
         -llnl_gamma 4
         log_k 14.26
-	-delta_H 0 # Not possible to calculate enthalpy of reaction VO3OH-2
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction VO3OH-2
+#         Enthalpy of formation:        -0 kcal/mol
 
 VO+2 + F- = VOF+
         -llnl_gamma 4
         log_k 4
-	-delta_H 0 # Not possible to calculate enthalpy of reaction VOF+
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction VOF+
+#         Enthalpy of formation:        -0 kcal/mol
 
 2 F- + VO+2 = VOF2
         -llnl_gamma 3
         log_k 6.78
-	-delta_H 0 # Not possible to calculate enthalpy of reaction VOF2
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction VOF2
+#         Enthalpy of formation:        -0 kcal/mol
 
 V+3 + H2O = VOH+2 + H+
         -llnl_gamma 4.5
         log_k -2.26
-	-delta_H 0 # Not possible to calculate enthalpy of reaction VOH+2
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction VOH+2
+#         Enthalpy of formation:        -0 kcal/mol
 
 VO+2 + H2O = VOOH+ + H+
         -llnl_gamma 4
         log_k -5.67
-	-delta_H 0 # Not possible to calculate enthalpy of reaction VOOH+
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction VOOH+
+#         Enthalpy of formation:        -0 kcal/mol
 
 VO+2 + SO4-2 = VOSO4
         -llnl_gamma 3
         log_k 2.48
-	-delta_H 0 # Not possible to calculate enthalpy of reaction VOSO4
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction VOSO4
+#         Enthalpy of formation:        -0 kcal/mol
 
 V+3 + SO4-2 = VSO4+
         -llnl_gamma 4
         log_k 3.33
-	-delta_H 0 # Not possible to calculate enthalpy of reaction VSO4+
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction VSO4+
+#         Enthalpy of formation:        -0 kcal/mol
 
 2 HAcetate + Y+3 = Y(Acetate)2+ + 2 H+
         -llnl_gamma 4
         log_k -4.9844
-	-delta_H -34.8109 kJ/mol # Calculated enthalpy of reaction Y(Acetate)2+
-#	Enthalpy of formation:	-411.42 kcal/mol
+          -delta_H -34.8109 kJ/mol # Calculated enthalpy of reaction Y(Acetate)2+
+#         Enthalpy of formation:        -411.42 kcal/mol
         -analytic -3.3011e+1 6.1979e-4 -7.7468e+2 9.638e+0 5.8814e+5
 #       -Range:  0-300
 
 3 HAcetate + Y+3 = Y(Acetate)3 + 3 H+
         -llnl_gamma 3
         log_k -8.3783
-	-delta_H -58.4505 kJ/mol # Calculated enthalpy of reaction Y(Acetate)3
-#	Enthalpy of formation:	-533.17 kcal/mol
+          -delta_H -58.4505 kJ/mol # Calculated enthalpy of reaction Y(Acetate)3
+#         Enthalpy of formation:        -533.17 kcal/mol
         -analytic -3.0086e+1 4.0213e-3 -1.1444e+3 6.1794e+0 8.0827e+5
 #       -Range:  0-300
 
 2 HCO3- + Y+3 = Y(CO3)2- + 2 H+
         -llnl_gamma 4
         log_k -7.3576
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Y(CO3)2-
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Y(CO3)2-
+#         Enthalpy of formation:        -0 kcal/mol
 
 2 HPO4-2 + Y+3 = Y(HPO4)2-
         -llnl_gamma 4
         log_k 9.9
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Y(HPO4)2-
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Y(HPO4)2-
+#         Enthalpy of formation:        -0 kcal/mol
 
 2 H2O + Y+3 = Y(OH)2+ + 2 H+
         -llnl_gamma 4
         log_k -16.3902
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Y(OH)2+
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Y(OH)2+
+#         Enthalpy of formation:        -0 kcal/mol
 
 3 H2O + Y+3 = Y(OH)3 + 3 H+
         -llnl_gamma 3
         log_k -25.9852
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Y(OH)3
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Y(OH)3
+#         Enthalpy of formation:        -0 kcal/mol
 
 4 H2O + Y+3 = Y(OH)4- + 4 H+
         -llnl_gamma 4
         log_k -36.4803
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Y(OH)4-
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Y(OH)4-
+#         Enthalpy of formation:        -0 kcal/mol
 
 2 HPO4-2 + Y+3 = Y(PO4)2-3 + 2 H+
         -llnl_gamma 4
         log_k -3.2437
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Y(PO4)2-3
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Y(PO4)2-3
+#         Enthalpy of formation:        -0 kcal/mol
 
 2 SO4-2 + Y+3 = Y(SO4)2-
         -llnl_gamma 4
         log_k 4.9
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Y(SO4)2-
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Y(SO4)2-
+#         Enthalpy of formation:        -0 kcal/mol
 
 2 Y+3 + 2 H2O = Y2(OH)2+4 + 2 H+
         -llnl_gamma 5.5
         log_k -14.1902
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Y2(OH)2+4
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Y2(OH)2+4
+#         Enthalpy of formation:        -0 kcal/mol
 
 Y+3 + HAcetate = YAcetate+2 + H+
         -llnl_gamma 4.5
         log_k -2.1184
-	-delta_H -17.2799 kJ/mol # Calculated enthalpy of reaction YAcetate+2
-#	Enthalpy of formation:	-291.13 kcal/mol
+          -delta_H -17.2799 kJ/mol # Calculated enthalpy of reaction YAcetate+2
+#         Enthalpy of formation:        -291.13 kcal/mol
         -analytic -1.208e+1 1.2015e-3 -8.4186e+2 3.4522e+0 3.4647e+5
 #       -Range:  0-300
 
 Y+3 + HCO3- = YCO3+ + H+
         -llnl_gamma 4
         log_k -2.2788
-	-delta_H 0 # Not possible to calculate enthalpy of reaction YCO3+
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction YCO3+
+#         Enthalpy of formation:        -0 kcal/mol
 
 Y+3 + Cl- = YCl+2
         -llnl_gamma 4.5
         log_k 0.3
-	-delta_H 0 # Not possible to calculate enthalpy of reaction YCl+2
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction YCl+2
+#         Enthalpy of formation:        -0 kcal/mol
 
 Y+3 + F- = YF+2
         -llnl_gamma 4.5
         log_k 4.3
-	-delta_H 0 # Not possible to calculate enthalpy of reaction YF+2
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction YF+2
+#         Enthalpy of formation:        -0 kcal/mol
 
 2 F- + Y+3 = YF2+
         -llnl_gamma 4
         log_k 7.8
-	-delta_H 0 # Not possible to calculate enthalpy of reaction YF2+
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction YF2+
+#         Enthalpy of formation:        -0 kcal/mol
 
 3 F- + Y+3 = YF3
         -llnl_gamma 3
         log_k 11.2
-	-delta_H 0 # Not possible to calculate enthalpy of reaction YF3
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction YF3
+#         Enthalpy of formation:        -0 kcal/mol
 
 Y+3 + HPO4-2 + H+ = YH2PO4+2
         -llnl_gamma 4.5
         log_k 9.6054
-	-delta_H 0 # Not possible to calculate enthalpy of reaction YH2PO4+2
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction YH2PO4+2
+#         Enthalpy of formation:        -0 kcal/mol
 
 Y+3 + HCO3- = YHCO3+2
         -llnl_gamma 4.5
         log_k 2.3
-	-delta_H 0 # Not possible to calculate enthalpy of reaction YHCO3+2
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction YHCO3+2
+#         Enthalpy of formation:        -0 kcal/mol
 
 Y+3 + HPO4-2 = YHPO4+
         -llnl_gamma 4
         log_k 5.9
-	-delta_H 0 # Not possible to calculate enthalpy of reaction YHPO4+
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction YHPO4+
+#         Enthalpy of formation:        -0 kcal/mol
 
 Y+3 + NO3- = YNO3+2
         -llnl_gamma 4.5
         log_k 0.4
-	-delta_H 0 # Not possible to calculate enthalpy of reaction YNO3+2
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction YNO3+2
+#         Enthalpy of formation:        -0 kcal/mol
 
 Y+3 + H2O = YOH+2 + H+
         -llnl_gamma 4.5
         log_k -7.6951
-	-delta_H 0 # Not possible to calculate enthalpy of reaction YOH+2
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction YOH+2
+#         Enthalpy of formation:        -0 kcal/mol
 
 Y+3 + HPO4-2 = YPO4 + H+
         -llnl_gamma 3
         log_k 0.2782
-	-delta_H 0 # Not possible to calculate enthalpy of reaction YPO4
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction YPO4
+#         Enthalpy of formation:        -0 kcal/mol
 
 Y+3 + SO4-2 = YSO4+
         -llnl_gamma 4
         log_k 3.4
-	-delta_H 0 # Not possible to calculate enthalpy of reaction YSO4+
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction YSO4+
+#         Enthalpy of formation:        -0 kcal/mol
 
 2 HAcetate + Yb+3 = Yb(Acetate)2+ + 2 H+
         -llnl_gamma 4
         log_k -5.131
-	-delta_H -30.334 kJ/mol # Calculated enthalpy of reaction Yb(Acetate)2+
-#	Enthalpy of formation:	-399.75 kcal/mol
+          -delta_H -30.334 kJ/mol # Calculated enthalpy of reaction Yb(Acetate)2+
+#         Enthalpy of formation:        -399.75 kcal/mol
         -analytic -3.4286e+1 9.4069e-4 -6.512e+2 1.0071e+1 5.4773e+5
 #       -Range:  0-300
 
 3 HAcetate + Yb+3 = Yb(Acetate)3 + 3 H+
         -llnl_gamma 3
         log_k -8.5688
-	-delta_H -51.4214 kJ/mol # Calculated enthalpy of reaction Yb(Acetate)3
-#	Enthalpy of formation:	-520.89 kcal/mol
+          -delta_H -51.4214 kJ/mol # Calculated enthalpy of reaction Yb(Acetate)3
+#         Enthalpy of formation:        -520.89 kcal/mol
         -analytic -6.2211e+1 -6.1589e-4 5.9577e+2 1.7954e+1 6.6116e+5
 #       -Range:  0-300
 
 2 HCO3- + Yb+3 = Yb(CO3)2- + 2 H+
         -llnl_gamma 4
         log_k -7.0576
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Yb(CO3)2-
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Yb(CO3)2-
+#         Enthalpy of formation:        -0 kcal/mol
 
 2 HPO4-2 + Yb+3 = Yb(HPO4)2-
         -llnl_gamma 4
         log_k 10.2
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Yb(HPO4)2-
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Yb(HPO4)2-
+#         Enthalpy of formation:        -0 kcal/mol
 
 # Redundant with YbO2-
 #4.0000 H2O + 1.0000 Yb+++  =  Yb(OH)4- +4.0000 H+
 #        -llnl_gamma           4.0
 #        log_k           -32.6803
-#	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Yb(OH)4-
-##	Enthalpy of formation:	-0 kcal/mol
+#         -delta_H  0                   # Not possible to calculate enthalpy of reaction  Yb(OH)4-
+##        Enthalpy of formation:        -0 kcal/mol
 
 2 HPO4-2 + Yb+3 = Yb(PO4)2-3 + 2 H+
         -llnl_gamma 4
         log_k -2.7437
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Yb(PO4)2-3
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Yb(PO4)2-3
+#         Enthalpy of formation:        -0 kcal/mol
 
 2 SO4-2 + Yb+3 = Yb(SO4)2-
         -llnl_gamma 4
         log_k 5.1
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Yb(SO4)2-
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Yb(SO4)2-
+#         Enthalpy of formation:        -0 kcal/mol
 
 Yb+3 + HAcetate = YbAcetate+2 + H+
         -llnl_gamma 4.5
         log_k -2.199
-	-delta_H -15.2298 kJ/mol # Calculated enthalpy of reaction YbAcetate+2
-#	Enthalpy of formation:	-280.04 kcal/mol
+          -delta_H -15.2298 kJ/mol # Calculated enthalpy of reaction YbAcetate+2
+#         Enthalpy of formation:        -280.04 kcal/mol
         -analytic -8.5003e+0 2.2459e-3 -9.6434e+2 2.063e+0 3.355e+5
 #       -Range:  0-300
 
 Yb+3 + HCO3- = YbCO3+ + H+
         -llnl_gamma 4
         log_k -2.0392
-	-delta_H 82.8348 kJ/mol # Calculated enthalpy of reaction YbCO3+
-#	Enthalpy of formation:	-305.4 kcal/mol
+          -delta_H 82.8348 kJ/mol # Calculated enthalpy of reaction YbCO3+
+#         Enthalpy of formation:        -305.4 kcal/mol
         -analytic 2.3533e+2 5.4436e-2 -6.7871e+3 -9.328e+1 -1.0598e+2
 #       -Range:  0-300
 
 Yb+3 + Cl- = YbCl+2
         -llnl_gamma 4.5
         log_k 0.162
-	-delta_H 13.9453 kJ/mol # Calculated enthalpy of reaction YbCl+2
-#	Enthalpy of formation:	-196.9 kcal/mol
+          -delta_H 13.9453 kJ/mol # Calculated enthalpy of reaction YbCl+2
+#         Enthalpy of formation:        -196.9 kcal/mol
         -analytic 8.0452e+1 3.8343e-2 -1.8176e+3 -3.4594e+1 -2.8386e+1
 #       -Range:  0-300
 
 2 Cl- + Yb+3 = YbCl2+
         -llnl_gamma 4
         log_k -0.2624
-	-delta_H 17.4305 kJ/mol # Calculated enthalpy of reaction YbCl2+
-#	Enthalpy of formation:	-236 kcal/mol
+          -delta_H 17.4305 kJ/mol # Calculated enthalpy of reaction YbCl2+
+#         Enthalpy of formation:        -236 kcal/mol
         -analytic 2.1708e+2 8.055e-2 -5.4744e+3 -9.0101e+1 -8.5487e+1
 #       -Range:  0-300
 
 3 Cl- + Yb+3 = YbCl3
         -llnl_gamma 3
         log_k -0.7601
-	-delta_H 8.36382 kJ/mol # Calculated enthalpy of reaction YbCl3
-#	Enthalpy of formation:	-278.1 kcal/mol
+          -delta_H 8.36382 kJ/mol # Calculated enthalpy of reaction YbCl3
+#         Enthalpy of formation:        -278.1 kcal/mol
         -analytic 4.0887e+2 1.2992e-1 -1.0578e+4 -1.6684e+2 -1.6518e+2
 #       -Range:  0-300
 
 4 Cl- + Yb+3 = YbCl4-
         -llnl_gamma 4
         log_k -1.1845
-	-delta_H -15.7653 kJ/mol # Calculated enthalpy of reaction YbCl4-
-#	Enthalpy of formation:	-323.8 kcal/mol
+          -delta_H -15.7653 kJ/mol # Calculated enthalpy of reaction YbCl4-
+#         Enthalpy of formation:        -323.8 kcal/mol
         -analytic 4.756e+2 1.3032e-1 -1.2452e+4 -1.9149e+2 -1.9444e+2
 #       -Range:  0-300
 
 Yb+3 + F- = YbF+2
         -llnl_gamma 4.5
         log_k 4.8085
-	-delta_H 23.2212 kJ/mol # Calculated enthalpy of reaction YbF+2
-#	Enthalpy of formation:	-234.9 kcal/mol
+          -delta_H 23.2212 kJ/mol # Calculated enthalpy of reaction YbF+2
+#         Enthalpy of formation:        -234.9 kcal/mol
         -analytic 1.0291e+2 4.2493e-2 -2.7637e+3 -4.1008e+1 -4.3156e+1
 #       -Range:  0-300
 
 2 F- + Yb+3 = YbF2+
         -llnl_gamma 4
         log_k 8.3709
-	-delta_H 12.1336 kJ/mol # Calculated enthalpy of reaction YbF2+
-#	Enthalpy of formation:	-317.7 kcal/mol
+          -delta_H 12.1336 kJ/mol # Calculated enthalpy of reaction YbF2+
+#         Enthalpy of formation:        -317.7 kcal/mol
         -analytic 2.4281e+2 8.5385e-2 -5.69e+3 -9.7299e+1 -8.8859e+1
 #       -Range:  0-300
 
 3 F- + Yb+3 = YbF3
         -llnl_gamma 3
         log_k 11.0537
-	-delta_H -13.1796 kJ/mol # Calculated enthalpy of reaction YbF3
-#	Enthalpy of formation:	-403.9 kcal/mol
+          -delta_H -13.1796 kJ/mol # Calculated enthalpy of reaction YbF3
+#         Enthalpy of formation:        -403.9 kcal/mol
         -analytic 4.5227e+2 1.3659e-1 -1.0595e+4 -1.8038e+2 -1.6546e+2
 #       -Range:  0-300
 
 4 F- + Yb+3 = YbF4-
         -llnl_gamma 4
         log_k 13.2234
-	-delta_H -60.2496 kJ/mol # Calculated enthalpy of reaction YbF4-
-#	Enthalpy of formation:	-495.3 kcal/mol
+          -delta_H -60.2496 kJ/mol # Calculated enthalpy of reaction YbF4-
+#         Enthalpy of formation:        -495.3 kcal/mol
         -analytic 5.0369e+2 1.3726e-1 -1.0671e+4 -2.0026e+2 -1.6666e+2
 #       -Range:  0-300
 
 Yb+3 + HPO4-2 + H+ = YbH2PO4+2
         -llnl_gamma 4.5
         log_k 9.5217
-	-delta_H -20.0204 kJ/mol # Calculated enthalpy of reaction YbH2PO4+2
-#	Enthalpy of formation:	-473.9 kcal/mol
+          -delta_H -20.0204 kJ/mol # Calculated enthalpy of reaction YbH2PO4+2
+#         Enthalpy of formation:        -473.9 kcal/mol
         -analytic 1.0919e+2 6.3749e-2 3.8909e+2 -4.8469e+1 6.0389e+0
 #       -Range:  0-300
 
 Yb+3 + HCO3- = YbHCO3+2
         -llnl_gamma 4.5
         log_k 1.8398
-	-delta_H 5.43083 kJ/mol # Calculated enthalpy of reaction YbHCO3+2
-#	Enthalpy of formation:	-323.9 kcal/mol
+          -delta_H 5.43083 kJ/mol # Calculated enthalpy of reaction YbHCO3+2
+#         Enthalpy of formation:        -323.9 kcal/mol
         -analytic 3.9175e+1 3.1796e-2 6.9728e+1 -1.9002e+1 1.0762e+0
 #       -Range:  0-300
 
 Yb+3 + HPO4-2 = YbHPO4+
         -llnl_gamma 4
         log_k 6
-	-delta_H 0 # Not possible to calculate enthalpy of reaction YbHPO4+
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction YbHPO4+
+#         Enthalpy of formation:        -0 kcal/mol
 
 Yb+3 + NO3- = YbNO3+2
         -llnl_gamma 4.5
         log_k 0.2148
-	-delta_H -32.9323 kJ/mol # Calculated enthalpy of reaction YbNO3+2
-#	Enthalpy of formation:	-217.6 kcal/mol
+          -delta_H -32.9323 kJ/mol # Calculated enthalpy of reaction YbNO3+2
+#         Enthalpy of formation:        -217.6 kcal/mol
         -analytic 1.7237e+1 2.5684e-2 2.2806e+3 -1.3055e+1 3.5581e+1
 #       -Range:  0-300
 
 Yb+3 + H2O = YbO+ + 2 H+
         -llnl_gamma 4
         log_k -15.7506
-	-delta_H 105.508 kJ/mol # Calculated enthalpy of reaction YbO+
-#	Enthalpy of formation:	-203.4 kcal/mol
+          -delta_H 105.508 kJ/mol # Calculated enthalpy of reaction YbO+
+#         Enthalpy of formation:        -203.4 kcal/mol
         -analytic 1.7675e+2 2.9078e-2 -1.3106e+4 -6.3534e+1 -2.0456e+2
 #       -Range:  0-300
 
 2 H2O + Yb+3 = YbO2- + 4 H+
         -llnl_gamma 4
         log_k -32.6741
-	-delta_H 267.918 kJ/mol # Calculated enthalpy of reaction YbO2-
-#	Enthalpy of formation:	-232.9 kcal/mol
+          -delta_H 267.918 kJ/mol # Calculated enthalpy of reaction YbO2-
+#         Enthalpy of formation:        -232.9 kcal/mol
         -analytic 1.5529e+2 1.0053e-2 -1.8749e+4 -5.1764e+1 -2.926e+2
 #       -Range:  0-300
 
 2 H2O + Yb+3 = YbO2H + 3 H+
         -llnl_gamma 3
         log_k -23.878
-	-delta_H 211.016 kJ/mol # Calculated enthalpy of reaction YbO2H
-#	Enthalpy of formation:	-246.5 kcal/mol
+          -delta_H 211.016 kJ/mol # Calculated enthalpy of reaction YbO2H
+#         Enthalpy of formation:        -246.5 kcal/mol
         -analytic 3.2148e+2 4.4821e-2 -2.1971e+4 -1.1519e+2 -3.4293e+2
 #       -Range:  0-300
 
 Yb+3 + H2O = YbOH+2 + H+
         -llnl_gamma 4.5
         log_k -7.6143
-	-delta_H 74.9647 kJ/mol # Calculated enthalpy of reaction YbOH+2
-#	Enthalpy of formation:	-210.7 kcal/mol
+          -delta_H 74.9647 kJ/mol # Calculated enthalpy of reaction YbOH+2
+#         Enthalpy of formation:        -210.7 kcal/mol
         -analytic 5.8142e+1 1.1402e-2 -5.6488e+3 -2.0289e+1 -8.816e+1
 #       -Range:  0-300
 
 Yb+3 + HPO4-2 = YbPO4 + H+
         -llnl_gamma 3
         log_k 0.5782
-	-delta_H 0 # Not possible to calculate enthalpy of reaction YbPO4
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction YbPO4
+#         Enthalpy of formation:        -0 kcal/mol
 
 Yb+3 + SO4-2 = YbSO4+
         -llnl_gamma 4
         log_k 3.5697
-	-delta_H 1424.65 kJ/mol # Calculated enthalpy of reaction YbSO4+
-#	Enthalpy of formation:	-37.2 kcal/mol
+          -delta_H 1424.65 kJ/mol # Calculated enthalpy of reaction YbSO4+
+#         Enthalpy of formation:        -37.2 kcal/mol
         -analytic 3.0675e+2 8.6527e-2 -9.0298e+3 -1.2069e+2 -1.4099e+2
 #       -Range:  0-300
 
 2 HAcetate + Zn+2 = Zn(Acetate)2 + 2 H+
         -llnl_gamma 3
         log_k -6.062
-	-delta_H -11.0458 kJ/mol # Calculated enthalpy of reaction Zn(Acetate)2
-#	Enthalpy of formation:	-271.5 kcal/mol
+          -delta_H -11.0458 kJ/mol # Calculated enthalpy of reaction Zn(Acetate)2
+#         Enthalpy of formation:        -271.5 kcal/mol
         -analytic -2.2038e+1 2.6133e-3 -2.7652e+3 6.8501e+0 6.7086e+5
 #       -Range:  0-300
 
 3 HAcetate + Zn+2 = Zn(Acetate)3- + 3 H+
         -llnl_gamma 4
         log_k -10.0715
-	-delta_H 25.355 kJ/mol # Calculated enthalpy of reaction Zn(Acetate)3-
-#	Enthalpy of formation:	-378.9 kcal/mol
+          -delta_H 25.355 kJ/mol # Calculated enthalpy of reaction Zn(Acetate)3-
+#         Enthalpy of formation:        -378.9 kcal/mol
         -analytic 3.5104e+1 -6.1568e-3 -1.3379e+4 -8.7697e+0 2.067e+6
 #       -Range:  0-300
 
 4 Cyanide- + Zn+2 = Zn(Cyanide)4-2
         -llnl_gamma 4
         log_k 16.704
-	-delta_H -107.305 kJ/mol # Calculated enthalpy of reaction Zn(Cyanide)4-2
-#	Enthalpy of formation:	341.806 kJ/mol
+          -delta_H -107.305 kJ/mol # Calculated enthalpy of reaction Zn(Cyanide)4-2
+#         Enthalpy of formation:        341.806 kJ/mol
         -analytic 3.6586e+2 1.2655e-1 -2.9546e+3 -1.5232e+2 -4.6213e+1
 #       -Range:  0-300
 
 2 N3- + Zn+2 = Zn(N3)2
         -llnl_gamma 3
         log_k 1.1954
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Zn(N3)2
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Zn(N3)2
+#         Enthalpy of formation:        -0 kcal/mol
 
 Zn+2 + NH3 = Zn(NH3)+2
         -llnl_gamma 4.5
         log_k 2.0527
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Zn(NH3)+2
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Zn(NH3)+2
+#         Enthalpy of formation:        -0 kcal/mol
 
 2 NH3 + Zn+2 = Zn(NH3)2+2
         -llnl_gamma 4.5
         log_k 4.259
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Zn(NH3)2+2
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Zn(NH3)2+2
+#         Enthalpy of formation:        -0 kcal/mol
 
 3 NH3 + Zn+2 = Zn(NH3)3+2
         -llnl_gamma 4.5
         log_k 6.4653
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Zn(NH3)3+2
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Zn(NH3)3+2
+#         Enthalpy of formation:        -0 kcal/mol
 
 4 NH3 + Zn+2 = Zn(NH3)4+2
         -llnl_gamma 4.5
         log_k 8.3738
-	-delta_H -54.9027 kJ/mol # Calculated enthalpy of reaction Zn(NH3)4+2
-#	Enthalpy of formation:	-533.636 kJ/mol
+          -delta_H -54.9027 kJ/mol # Calculated enthalpy of reaction Zn(NH3)4+2
+#         Enthalpy of formation:        -533.636 kJ/mol
         -analytic 1.5851e+2 -6.3376e-3 -4.6783e+3 -5.356e+1 -7.3047e+1
 #       -Range:  0-300
 
 2 H2O + Zn+2 = Zn(OH)2 + 2 H+
         -llnl_gamma 3
         log_k -17.3282
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Zn(OH)2
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Zn(OH)2
+#         Enthalpy of formation:        -0 kcal/mol
 
 3 H2O + Zn+2 = Zn(OH)3- + 3 H+
         -llnl_gamma 4
         log_k -28.8369
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Zn(OH)3-
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Zn(OH)3-
+#         Enthalpy of formation:        -0 kcal/mol
 
 4 H2O + Zn+2 = Zn(OH)4-2 + 4 H+
         -llnl_gamma 4
         log_k -41.6052
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Zn(OH)4-2
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Zn(OH)4-2
+#         Enthalpy of formation:        -0 kcal/mol
 
 Zn+2 + H2O + Cl- = Zn(OH)Cl + H+
         -llnl_gamma 3
         log_k -7.5417
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Zn(OH)Cl
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Zn(OH)Cl
+#         Enthalpy of formation:        -0 kcal/mol
 
 2 Thiocyanate- + Zn+2 = Zn(Thiocyanate)2
         -llnl_gamma 3
         log_k 0.88
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Zn(Thiocyanate)2
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Zn(Thiocyanate)2
+#         Enthalpy of formation:        -0 kcal/mol
 
 4 Thiocyanate- + Zn+2 = Zn(Thiocyanate)4-2
         -llnl_gamma 4
         log_k 1.2479
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Zn(Thiocyanate)4-2
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Zn(Thiocyanate)4-2
+#         Enthalpy of formation:        -0 kcal/mol
 
 Zn+2 + Br- = ZnBr+
         -llnl_gamma 4
         log_k -0.6365
-	-delta_H 0 # Not possible to calculate enthalpy of reaction ZnBr+
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction ZnBr+
+#         Enthalpy of formation:        -0 kcal/mol
 
 2 Br- + Zn+2 = ZnBr2
         -llnl_gamma 3
         log_k -1.0492
-	-delta_H 0 # Not possible to calculate enthalpy of reaction ZnBr2
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction ZnBr2
+#         Enthalpy of formation:        -0 kcal/mol
 
 3 Br- + Zn+2 = ZnBr3-
         -llnl_gamma 4
         log_k -1.8474
-	-delta_H 0 # Not possible to calculate enthalpy of reaction ZnBr3-
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction ZnBr3-
+#         Enthalpy of formation:        -0 kcal/mol
 
 Zn+2 + HAcetate = ZnAcetate+ + H+
         -llnl_gamma 4
         log_k -3.1519
-	-delta_H -9.87424 kJ/mol # Calculated enthalpy of reaction ZnAcetate+
-#	Enthalpy of formation:	-155.12 kcal/mol
+          -delta_H -9.87424 kJ/mol # Calculated enthalpy of reaction ZnAcetate+
+#         Enthalpy of formation:        -155.12 kcal/mol
         -analytic -7.9367e+0 2.8564e-3 -1.4514e+3 2.501e+0 2.3343e+5
 #       -Range:  0-300
 
 Zn+2 + HCO3- = ZnCO3 + H+
         -llnl_gamma 3
         log_k -6.4288
-	-delta_H 0 # Not possible to calculate enthalpy of reaction ZnCO3
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction ZnCO3
+#         Enthalpy of formation:        -0 kcal/mol
 
 Zn+2 + Cl- = ZnCl+
         -llnl_gamma 4
         log_k 0.1986
-	-delta_H 43.317 kJ/mol # Calculated enthalpy of reaction ZnCl+
-#	Enthalpy of formation:	-66.24 kcal/mol
+          -delta_H 43.317 kJ/mol # Calculated enthalpy of reaction ZnCl+
+#         Enthalpy of formation:        -66.24 kcal/mol
         -analytic 1.1235e+2 4.4461e-2 -4.1662e+3 -4.5023e+1 -6.5042e+1
 #       -Range:  0-300
 
 2 Cl- + Zn+2 = ZnCl2
         -llnl_gamma 3
         log_k 0.2507
-	-delta_H 31.1541 kJ/mol # Calculated enthalpy of reaction ZnCl2
-#	Enthalpy of formation:	-109.08 kcal/mol
+          -delta_H 31.1541 kJ/mol # Calculated enthalpy of reaction ZnCl2
+#         Enthalpy of formation:        -109.08 kcal/mol
         -analytic 1.7824e+2 7.5733e-2 -4.6251e+3 -7.477e+1 -7.2224e+1
 #       -Range:  0-300
 
 3 Cl- + Zn+2 = ZnCl3-
         -llnl_gamma 4
         log_k -0.0198
-	-delta_H 22.5894 kJ/mol # Calculated enthalpy of reaction ZnCl3-
-#	Enthalpy of formation:	-151.06 kcal/mol
+          -delta_H 22.5894 kJ/mol # Calculated enthalpy of reaction ZnCl3-
+#         Enthalpy of formation:        -151.06 kcal/mol
         -analytic 1.3889e+2 7.4712e-2 -2.1527e+3 -6.22e+1 -3.3633e+1
 #       -Range:  0-300
 
 4 Cl- + Zn+2 = ZnCl4-2
         -llnl_gamma 4
         log_k 0.8605
-	-delta_H 4.98733 kJ/mol # Calculated enthalpy of reaction ZnCl4-2
-#	Enthalpy of formation:	-195.2 kcal/mol
+          -delta_H 4.98733 kJ/mol # Calculated enthalpy of reaction ZnCl4-2
+#         Enthalpy of formation:        -195.2 kcal/mol
         -analytic 8.4294e+1 7.0021e-2 3.915e+2 -4.2664e+1 6.0834e+0
 #       -Range:  0-300
 
 Zn+2 + ClO4- = ZnClO4+
         -llnl_gamma 4
         log_k 1.2768
-	-delta_H 0 # Not possible to calculate enthalpy of reaction ZnClO4+
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction ZnClO4+
+#         Enthalpy of formation:        -0 kcal/mol
 
 Zn+2 + F- = ZnF+
         -llnl_gamma 4
         log_k 1.15
-	-delta_H 0 # Not possible to calculate enthalpy of reaction ZnF+
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction ZnF+
+#         Enthalpy of formation:        -0 kcal/mol
 
 Zn+2 + HPO4-2 + H+ = ZnH2PO4+
         -llnl_gamma 4
         log_k 0.43
-	-delta_H 0 # Not possible to calculate enthalpy of reaction ZnH2PO4+
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction ZnH2PO4+
+#         Enthalpy of formation:        -0 kcal/mol
 
 Zn+2 + HCO3- = ZnHCO3+
         -llnl_gamma 4
         log_k 1.42
-	-delta_H 0 # Not possible to calculate enthalpy of reaction ZnHCO3+
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction ZnHCO3+
+#         Enthalpy of formation:        -0 kcal/mol
         -analytic 5.1115e+2 1.2911e-1 -1.5292e+4 -2.0083e+2 -2.2721e+2
 #       -Range: 25-300
 
 Zn+2 + HPO4-2 = ZnHPO4
         -llnl_gamma 3
         log_k 3.26
-	-delta_H 0 # Not possible to calculate enthalpy of reaction ZnHPO4
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction ZnHPO4
+#         Enthalpy of formation:        -0 kcal/mol
 
 Zn+2 + I- = ZnI+
         -llnl_gamma 4
         log_k -3.0134
-	-delta_H 0 # Not possible to calculate enthalpy of reaction ZnI+
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction ZnI+
+#         Enthalpy of formation:        -0 kcal/mol
 
 2 I- + Zn+2 = ZnI2
         -llnl_gamma 3
         log_k -1.8437
-	-delta_H 0 # Not possible to calculate enthalpy of reaction ZnI2
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction ZnI2
+#         Enthalpy of formation:        -0 kcal/mol
 
 3 I- + Zn+2 = ZnI3-
         -llnl_gamma 4
         log_k -2.0054
-	-delta_H 0 # Not possible to calculate enthalpy of reaction ZnI3-
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction ZnI3-
+#         Enthalpy of formation:        -0 kcal/mol
 
 4 I- + Zn+2 = ZnI4-2
         -llnl_gamma 4
         log_k -2.6052
-	-delta_H 0 # Not possible to calculate enthalpy of reaction ZnI4-2
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction ZnI4-2
+#         Enthalpy of formation:        -0 kcal/mol
 
 Zn+2 + N3- = ZnN3+
         -llnl_gamma 4
         log_k 0.442
-	-delta_H 0 # Not possible to calculate enthalpy of reaction ZnN3+
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction ZnN3+
+#         Enthalpy of formation:        -0 kcal/mol
 
 Zn+2 + H2O = ZnOH+ + H+
         -llnl_gamma 4
         log_k -8.96
-	-delta_H 0 # Not possible to calculate enthalpy of reaction ZnOH+
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction ZnOH+
+#         Enthalpy of formation:        -0 kcal/mol
         -analytic -7.86e-1 -2.9499e-4 -2.8673e+3 6.1892e-1 -4.2576e+1
 #       -Range: 25-300
 
 Zn+2 + HPO4-2 = ZnPO4- + H+
         -llnl_gamma 4
         log_k -4.3018
-	-delta_H 0 # Not possible to calculate enthalpy of reaction ZnPO4-
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction ZnPO4-
+#         Enthalpy of formation:        -0 kcal/mol
 
 Zn+2 + SO4-2 = ZnSO4
         -llnl_gamma 3
         log_k 2.3062
-	-delta_H 15.277 kJ/mol # Calculated enthalpy of reaction ZnSO4
-#	Enthalpy of formation:	-1047.71 kJ/mol
+          -delta_H 15.277 kJ/mol # Calculated enthalpy of reaction ZnSO4
+#         Enthalpy of formation:        -1047.71 kJ/mol
         -analytic 1.364e+2 5.1256e-2 -3.4422e+3 -5.5695e+1 -5.8501e+1
 #       -Range:  0-200
 
 Zn+2 + SeO4-2 = ZnSeO4
         -llnl_gamma 3
         log_k 2.19
-	-delta_H 0 # Not possible to calculate enthalpy of reaction ZnSeO4
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction ZnSeO4
+#         Enthalpy of formation:        -0 kcal/mol
 
 3 H2O + Zr+4 = Zr(OH)3+ + 3 H+
         -llnl_gamma 4
         log_k -0.6693
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Zr(OH)3+
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Zr(OH)3+
+#         Enthalpy of formation:        -0 kcal/mol
 
 4 H2O + Zr+4 = Zr(OH)4 + 4 H+
         -llnl_gamma 3
         log_k -1.4666
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Zr(OH)4
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Zr(OH)4
+#         Enthalpy of formation:        -0 kcal/mol
 
 5 H2O + Zr+4 = Zr(OH)5- + 5 H+
         -llnl_gamma 4
         log_k -15.9754
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Zr(OH)5-
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Zr(OH)5-
+#         Enthalpy of formation:        -0 kcal/mol
 
 2 SO4-2 + Zr+4 = Zr(SO4)2
         -llnl_gamma 3
         log_k 6.2965
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Zr(SO4)2
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Zr(SO4)2
+#         Enthalpy of formation:        -0 kcal/mol
 
 3 SO4-2 + Zr+4 = Zr(SO4)3-2
         -llnl_gamma 4
         log_k 7.3007
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Zr(SO4)3-2
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Zr(SO4)3-2
+#         Enthalpy of formation:        -0 kcal/mol
 
 4 H2O + 3 Zr+4 = Zr3(OH)4+8 + 4 H+
         -llnl_gamma 6
         log_k -0.5803
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Zr3(OH)4+8
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Zr3(OH)4+8
+#         Enthalpy of formation:        -0 kcal/mol
 
 8 H2O + 4 Zr+4 = Zr4(OH)8+8 + 8 H+
         -llnl_gamma 6
         log_k -5.9606
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Zr4(OH)8+8
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Zr4(OH)8+8
+#         Enthalpy of formation:        -0 kcal/mol
 
 Zr+4 + F- = ZrF+3
         -llnl_gamma 5
         log_k 8.5835
-	-delta_H 0 # Not possible to calculate enthalpy of reaction ZrF+3
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction ZrF+3
+#         Enthalpy of formation:        -0 kcal/mol
 
 2 F- + Zr+4 = ZrF2+2
         -llnl_gamma 4.5
         log_k 15.7377
-	-delta_H 0 # Not possible to calculate enthalpy of reaction ZrF2+2
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction ZrF2+2
+#         Enthalpy of formation:        -0 kcal/mol
 
 3 F- + Zr+4 = ZrF3+
         -llnl_gamma 4
         log_k 21.2792
-	-delta_H 0 # Not possible to calculate enthalpy of reaction ZrF3+
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction ZrF3+
+#         Enthalpy of formation:        -0 kcal/mol
 
 4 F- + Zr+4 = ZrF4
         -llnl_gamma 3
         log_k 25.9411
-	-delta_H 0 # Not possible to calculate enthalpy of reaction ZrF4
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction ZrF4
+#         Enthalpy of formation:        -0 kcal/mol
 
 5 F- + Zr+4 = ZrF5-
         -llnl_gamma 4
         log_k 30.3098
-	-delta_H 0 # Not possible to calculate enthalpy of reaction ZrF5-
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction ZrF5-
+#         Enthalpy of formation:        -0 kcal/mol
 
 6 F- + Zr+4 = ZrF6-2
         -llnl_gamma 4
         log_k 34.0188
-	-delta_H 0 # Not possible to calculate enthalpy of reaction ZrF6-2
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction ZrF6-2
+#         Enthalpy of formation:        -0 kcal/mol
 
 Zr+4 + H2O = ZrOH+3 + H+
         -llnl_gamma 5
         log_k 0.0457
-	-delta_H 0 # Not possible to calculate enthalpy of reaction ZrOH+3
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction ZrOH+3
+#         Enthalpy of formation:        -0 kcal/mol
 
 Zr+4 + SO4-2 = ZrSO4+2
         -llnl_gamma 4.5
         log_k 3.6064
-	-delta_H 0 # Not possible to calculate enthalpy of reaction ZrSO4+2
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction ZrSO4+2
+#         Enthalpy of formation:        -0 kcal/mol
 
 2 H+ + O_phthalate-2 = H2O_phthalate
         -llnl_gamma 3
         log_k 8.358
-	-delta_H 0 # Not possible to calculate enthalpy of reaction H2O_phthalate
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction H2O_phthalate
+#         Enthalpy of formation:        -0 kcal/mol
 
 PHASES
 
@@ -9728,412 +9728,412 @@ PHASES
 (UO2)2As2O7
        (UO2)2As2O7 + 2 H+ + H2O = 2 H2AsO4- + 2 UO2+2
         log_k 7.7066
-	-delta_H -145.281 kJ/mol # Calculated enthalpy of reaction (UO2)2As2O7
-#	Enthalpy of formation:	-3426 kJ/mol
+          -delta_H -145.281 kJ/mol # Calculated enthalpy of reaction (UO2)2As2O7
+#         Enthalpy of formation:        -3426 kJ/mol
         -analytic -1.6147e+2 -6.3487e-2 1.0052e+4 6.2384e+1 1.5691e+2
 #       -Range:  0-300
 
 (UO2)2Cl3
        (UO2)2Cl3 = UO2+ + UO2+2 + 3 Cl-
         log_k 12.7339
-	-delta_H -140.866 kJ/mol # Calculated enthalpy of reaction (UO2)2Cl3
-#	Enthalpy of formation:	-2404.5 kJ/mol
+          -delta_H -140.866 kJ/mol # Calculated enthalpy of reaction (UO2)2Cl3
+#         Enthalpy of formation:        -2404.5 kJ/mol
         -analytic -2.3895e+2 -9.2925e-2 1.1722e+4 9.6999e+1 1.8298e+2
 #       -Range:  0-300
 
 (UO2)2P2O7
        (UO2)2P2O7 + H2O = 2 HPO4-2 + 2 UO2+2
         log_k -14.6827
-	-delta_H -103.726 kJ/mol # Calculated enthalpy of reaction (UO2)2P2O7
-#	Enthalpy of formation:	-4232.6 kJ/mol
+          -delta_H -103.726 kJ/mol # Calculated enthalpy of reaction (UO2)2P2O7
+#         Enthalpy of formation:        -4232.6 kJ/mol
         -analytic -3.4581e+2 -1.3987e-1 1.0703e+4 1.3613e+2 1.6712e+2
 #       -Range:  0-300
 
 (UO2)3(AsO4)2
        (UO2)3(AsO4)2 + 4 H+ = 2 H2AsO4- + 3 UO2+2
         log_k 9.3177
-	-delta_H -186.72 kJ/mol # Calculated enthalpy of reaction (UO2)3(AsO4)2
-#	Enthalpy of formation:	-4689.4 kJ/mol
+          -delta_H -186.72 kJ/mol # Calculated enthalpy of reaction (UO2)3(AsO4)2
+#         Enthalpy of formation:        -4689.4 kJ/mol
         -analytic -1.9693e+2 -7.3236e-2 1.2936e+4 7.4631e+1 2.0192e+2
 #       -Range:  0-300
 
 (UO2)3(PO4)2
        (UO2)3(PO4)2 + 2 H+ = 2 HPO4-2 + 3 UO2+2
         log_k -14.0241
-	-delta_H -149.864 kJ/mol # Calculated enthalpy of reaction (UO2)3(PO4)2
-#	Enthalpy of formation:	-5491.3 kJ/mol
+          -delta_H -149.864 kJ/mol # Calculated enthalpy of reaction (UO2)3(PO4)2
+#         Enthalpy of formation:        -5491.3 kJ/mol
         -analytic -3.6664e+2 -1.4347e-1 1.3486e+4 1.4148e+2 2.1054e+2
 #       -Range:  0-300
 
 (UO2)3(PO4)2:4H2O
        (UO2)3(PO4)2:4H2O + 2 H+ = 2 HPO4-2 + 3 UO2+2 + 4 H2O
         log_k -27.0349
-	-delta_H -45.4132 kJ/mol # Calculated enthalpy of reaction (UO2)3(PO4)2:4H2O
-#	Enthalpy of formation:	-6739.1 kJ/mol
+          -delta_H -45.4132 kJ/mol # Calculated enthalpy of reaction (UO2)3(PO4)2:4H2O
+#         Enthalpy of formation:        -6739.1 kJ/mol
         -analytic -1.5721e+2 -4.1375e-2 5.2046e+3 5.0531e+1 8.8434e+1
 #       -Range:  0-200
 
 (VO)3(PO4)2
        (VO)3(PO4)2 + 2 H+ = 2 HPO4-2 + 3 VO+2
         log_k 48.7864
-	-delta_H 0 # Not possible to calculate enthalpy of reaction (VO)3(PO4)2
-#	Enthalpy of formation:	0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction (VO)3(PO4)2
+#         Enthalpy of formation:        0 kcal/mol
 
 Acanthite
         Ag2S + H+ = HS- + 2 Ag+
         log_k -36.0346
-	-delta_H 226.982 kJ/mol # Calculated enthalpy of reaction Acanthite
-#	Enthalpy of formation:	-7.55 kcal/mol
+          -delta_H 226.982 kJ/mol # Calculated enthalpy of reaction Acanthite
+#         Enthalpy of formation:        -7.55 kcal/mol
         -analytic -1.6067e+2 -4.7139e-2 -7.4522e+3 6.614e+1 -1.1624e+2
 #       -Range:  0-300
 
 Afwillite
         Ca3Si2O4(OH)6 + 6 H+ = 2 SiO2 + 3 Ca+2 + 6 H2O
         log_k 60.0452
-	-delta_H -316.059 kJ/mol # Calculated enthalpy of reaction Afwillite
-#	Enthalpy of formation:	-1143.31 kcal/mol
+          -delta_H -316.059 kJ/mol # Calculated enthalpy of reaction Afwillite
+#         Enthalpy of formation:        -1143.31 kcal/mol
         -analytic 1.8353e+1 1.9014e-3 1.8478e+4 -6.6311e+0 -4.0227e+5
 #       -Range:  0-300
 
 Ag
        Ag + H+ + 0.25 O2 = 0.5 H2O + Ag+
         log_k 7.9937
-	-delta_H -34.1352 kJ/mol # Calculated enthalpy of reaction Ag
-#	Enthalpy of formation:	0 kcal/mol
+          -delta_H -34.1352 kJ/mol # Calculated enthalpy of reaction Ag
+#         Enthalpy of formation:        0 kcal/mol
         -analytic -1.4144e+1 -3.8466e-3 2.2642e+3 6.3388e+0 3.5334e+1
 #       -Range:  0-300
 
 Ag3PO4
        Ag3PO4 + H+ = HPO4-2 + 3 Ag+
         log_k -5.2282
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Ag3PO4
-#	Enthalpy of formation:	0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Ag3PO4
+#         Enthalpy of formation:        0 kcal/mol
 
 Ahlfeldite
         NiSeO3:2H2O = Ni+2 + SeO3-2 + 2 H2O
         log_k -4.4894
-	-delta_H -25.7902 kJ/mol # Calculated enthalpy of reaction Ahlfeldite
-#	Enthalpy of formation:	-265.07 kcal/mol
+          -delta_H -25.7902 kJ/mol # Calculated enthalpy of reaction Ahlfeldite
+#         Enthalpy of formation:        -265.07 kcal/mol
         -analytic -2.621e+1 -1.6952e-2 1.0405e+3 9.4054e+0 1.7678e+1
 #       -Range:  0-200
 
 Akermanite
         Ca2MgSi2O7 + 6 H+ = Mg+2 + 2 Ca+2 + 2 SiO2 + 3 H2O
         log_k 45.319
-	-delta_H -288.575 kJ/mol # Calculated enthalpy of reaction Akermanite
-#	Enthalpy of formation:	-926.497 kcal/mol
+          -delta_H -288.575 kJ/mol # Calculated enthalpy of reaction Akermanite
+#         Enthalpy of formation:        -926.497 kcal/mol
         -analytic -4.8295e+1 -8.5613e-3 2.088e+4 1.3798e+1 -7.1975e+5
 #       -Range:  0-300
 
 Al
        Al + 3 H+ + 0.75 O2 = Al+3 + 1.5 H2O
         log_k 149.9292
-	-delta_H -958.059 kJ/mol # Calculated enthalpy of reaction Al
-#	Enthalpy of formation:	0 kJ/mol
+          -delta_H -958.059 kJ/mol # Calculated enthalpy of reaction Al
+#         Enthalpy of formation:        0 kJ/mol
         -analytic -1.8752e+2 -4.6187e-2 5.7127e+4 6.627e+1 -3.8952e+5
 #       -Range:  0-300
 
 Al2(SO4)3
        Al2(SO4)3 = 2 Al+3 + 3 SO4-2
         log_k 19.0535
-	-delta_H -364.566 kJ/mol # Calculated enthalpy of reaction Al2(SO4)3
-#	Enthalpy of formation:	-3441.04 kJ/mol
+          -delta_H -364.566 kJ/mol # Calculated enthalpy of reaction Al2(SO4)3
+#         Enthalpy of formation:        -3441.04 kJ/mol
         -analytic -6.1001e+2 -2.4268e-1 2.9194e+4 2.4383e+2 4.5573e+2
 #       -Range:  0-300
 
 Al2(SO4)3:6H2O
        Al2(SO4)3:6H2O = 2 Al+3 + 3 SO4-2 + 6 H2O
         log_k 1.6849
-	-delta_H -208.575 kJ/mol # Calculated enthalpy of reaction Al2(SO4)3:6H2O
-#	Enthalpy of formation:	-5312.06 kJ/mol
+          -delta_H -208.575 kJ/mol # Calculated enthalpy of reaction Al2(SO4)3:6H2O
+#         Enthalpy of formation:        -5312.06 kJ/mol
         -analytic -7.1642e+2 -2.4552e-1 2.6064e+4 2.8441e+2 4.0691e+2
 #       -Range:  0-300
 
 AlF3
        AlF3 = Al+3 + 3 F-
         log_k -17.2089
-	-delta_H -34.0441 kJ/mol # Calculated enthalpy of reaction AlF3
-#	Enthalpy of formation:	-1510.4 kJ/mol
+          -delta_H -34.0441 kJ/mol # Calculated enthalpy of reaction AlF3
+#         Enthalpy of formation:        -1510.4 kJ/mol
         -analytic -3.9865e+2 -1.3388e-1 1.0211e+4 1.5642e+2 1.5945e+2
 #       -Range:  0-300
 
 Alabandite
         MnS + H+ = HS- + Mn+2
         log_k -0.3944
-	-delta_H -23.3216 kJ/mol # Calculated enthalpy of reaction Alabandite
-#	Enthalpy of formation:	-51 kcal/mol
+          -delta_H -23.3216 kJ/mol # Calculated enthalpy of reaction Alabandite
+#         Enthalpy of formation:        -51 kcal/mol
         -analytic -1.5515e+2 -4.882e-2 4.9049e+3 6.1765e+1 7.6583e+1
 #       -Range:  0-300
 
 Alamosite
         PbSiO3 + 2 H+ = H2O + Pb+2 + SiO2
         log_k 5.6733
-	-delta_H -16.5164 kJ/mol # Calculated enthalpy of reaction Alamosite
-#	Enthalpy of formation:	-1146.1 kJ/mol
+          -delta_H -16.5164 kJ/mol # Calculated enthalpy of reaction Alamosite
+#         Enthalpy of formation:        -1146.1 kJ/mol
         -analytic 2.9941e+2 6.7871e-2 -8.1706e+3 -1.1582e+2 -1.3885e+2
 #       -Range:  0-200
 
 Albite
         NaAlSi3O8 + 4 H+ = Al+3 + Na+ + 2 H2O + 3 SiO2
         log_k 2.7645
-	-delta_H -51.8523 kJ/mol # Calculated enthalpy of reaction Albite
-#	Enthalpy of formation:	-939.68 kcal/mol
+          -delta_H -51.8523 kJ/mol # Calculated enthalpy of reaction Albite
+#         Enthalpy of formation:        -939.68 kcal/mol
         -analytic -1.1694e+1 1.4429e-2 1.3784e+4 -7.2866e+0 -1.6136e+6
 #       -Range:  0-300
 
 Albite_high
         NaAlSi3O8 + 4 H+ = Al+3 + Na+ + 2 H2O + 3 SiO2
         log_k 4.0832
-	-delta_H -62.8562 kJ/mol # Calculated enthalpy of reaction Albite_high
-#	Enthalpy of formation:	-937.05 kcal/mol
+          -delta_H -62.8562 kJ/mol # Calculated enthalpy of reaction Albite_high
+#         Enthalpy of formation:        -937.05 kcal/mol
         -analytic -1.8957e+1 1.3726e-2 1.4801e+4 -4.9732e+0 -1.6442e+6
 #       -Range:  0-300
 
 Albite_low
         NaAlSi3O8 + 4 H+ = Al+3 + Na+ + 2 H2O + 3 SiO2
         log_k 2.7645
-	-delta_H -51.8523 kJ/mol # Calculated enthalpy of reaction Albite_low
-#	Enthalpy of formation:	-939.68 kcal/mol
+          -delta_H -51.8523 kJ/mol # Calculated enthalpy of reaction Albite_low
+#         Enthalpy of formation:        -939.68 kcal/mol
         -analytic -1.286e+1 1.4481e-2 1.3913e+4 -6.9417e+0 -1.6256e+6
 #       -Range:  0-300
 
 Alstonite
         BaCa(CO3)2 + 2 H+ = Ba+2 + Ca+2 + 2 HCO3-
         log_k 2.5843
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Alstonite
-#	Enthalpy of formation:	0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Alstonite
+#         Enthalpy of formation:        0 kcal/mol
 
 Alum-K
         KAl(SO4)2:12H2O = Al+3 + K+ + 2 SO4-2 + 12 H2O
         log_k -4.8818
-	-delta_H 14.4139 kJ/mol # Calculated enthalpy of reaction Alum-K
-#	Enthalpy of formation:	-1447 kcal/mol
+          -delta_H 14.4139 kJ/mol # Calculated enthalpy of reaction Alum-K
+#         Enthalpy of formation:        -1447 kcal/mol
         -analytic -8.8025e+2 -2.5706e-1 2.2399e+4 3.5434e+2 3.4978e+2
 #       -Range:  0-300
 
 Alunite
         KAl3(OH)6(SO4)2 + 6 H+ = K+ + 2 SO4-2 + 3 Al+3 + 6 H2O
         log_k -0.3479
-	-delta_H -231.856 kJ/mol # Calculated enthalpy of reaction Alunite
-#	Enthalpy of formation:	-1235.6 kcal/mol
+          -delta_H -231.856 kJ/mol # Calculated enthalpy of reaction Alunite
+#         Enthalpy of formation:        -1235.6 kcal/mol
         -analytic -6.8581e+2 -2.2455e-1 2.6886e+4 2.6758e+2 4.1973e+2
 #       -Range:  0-300
 
 Am
        Am + 3 H+ + 0.75 O2 = Am+3 + 1.5 H2O
         log_k 169.39
-	-delta_H -1036.36 kJ/mol # Calculated enthalpy of reaction Am
-#	Enthalpy of formation:	0 kJ/mol
+          -delta_H -1036.36 kJ/mol # Calculated enthalpy of reaction Am
+#         Enthalpy of formation:        0 kJ/mol
         -analytic -6.7924e+0 -8.9873e-3 5.3327e+4 0e+0 0e+0
 #       -Range:  0-300
 
 Am(OH)3
        Am(OH)3 + 3 H+ = Am+3 + 3 H2O
         log_k 15.2218
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Am(OH)3
-#	Enthalpy of formation:	0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Am(OH)3
+#         Enthalpy of formation:        0 kcal/mol
 
 Am(OH)3(am)
        Am(OH)3 + 3 H+ = Am+3 + 3 H2O
         log_k 17.0217
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Am(OH)3(am)
-#	Enthalpy of formation:	0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Am(OH)3(am)
+#         Enthalpy of formation:        0 kcal/mol
 
 Am2(CO3)3
        Am2(CO3)3 + 3 H+ = 2 Am+3 + 3 HCO3-
         log_k -2.3699
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Am2(CO3)3
-#	Enthalpy of formation:	0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Am2(CO3)3
+#         Enthalpy of formation:        0 kcal/mol
 
 Am2C3
        Am2C3 + 4.5 O2 + 3 H+ = 2 Am+3 + 3 HCO3-
         log_k 503.9594
-	-delta_H -3097.6 kJ/mol # Calculated enthalpy of reaction Am2C3
-#	Enthalpy of formation:	-151 kJ/mol
+          -delta_H -3097.6 kJ/mol # Calculated enthalpy of reaction Am2C3
+#         Enthalpy of formation:        -151 kJ/mol
         -analytic 3.3907e+2 -4.2636e-3 1.4463e+5 -1.2891e+2 2.4559e+3
 #       -Range:  0-200
 
 Am2O3
        Am2O3 + 6 H+ = 2 Am+3 + 3 H2O
         log_k 51.7905
-	-delta_H -400.515 kJ/mol # Calculated enthalpy of reaction Am2O3
-#	Enthalpy of formation:	-1690.4 kJ/mol
+          -delta_H -400.515 kJ/mol # Calculated enthalpy of reaction Am2O3
+#         Enthalpy of formation:        -1690.4 kJ/mol
         -analytic -9.2044e+1 -1.8883e-2 2.3028e+4 2.9192e+1 3.5935e+2
 #       -Range:  0-300
 
 AmBr3
        AmBr3 = Am+3 + 3 Br-
         log_k 21.7826
-	-delta_H -171.21 kJ/mol # Calculated enthalpy of reaction AmBr3
-#	Enthalpy of formation:	-810 kJ/mol
+          -delta_H -171.21 kJ/mol # Calculated enthalpy of reaction AmBr3
+#         Enthalpy of formation:        -810 kJ/mol
         -analytic 1.0121e+1 -3.0622e-2 6.1964e+3 0e+0 0e+0
 #       -Range:  0-200
 
 AmCl3
        AmCl3 = Am+3 + 3 Cl-
         log_k 14.3513
-	-delta_H -140.139 kJ/mol # Calculated enthalpy of reaction AmCl3
-#	Enthalpy of formation:	-977.8 kJ/mol
+          -delta_H -140.139 kJ/mol # Calculated enthalpy of reaction AmCl3
+#         Enthalpy of formation:        -977.8 kJ/mol
         -analytic -1.5e+1 -3.6701e-2 5.2281e+3 9.1942e+0 8.8785e+1
 #       -Range:  0-200
 
 AmF3
        AmF3 = Am+3 + 3 F-
         log_k -13.119
-	-delta_H -34.7428 kJ/mol # Calculated enthalpy of reaction AmF3
-#	Enthalpy of formation:	-1588 kJ/mol
+          -delta_H -34.7428 kJ/mol # Calculated enthalpy of reaction AmF3
+#         Enthalpy of formation:        -1588 kJ/mol
         -analytic -4.0514e+1 -3.7312e-2 4.1626e+2 1.4999e+1 7.0827e+0
 #       -Range:  0-200
 
 AmF4
        AmF4 = Am+4 + 4 F-
         log_k -25.1354
-	-delta_H -37.3904 kJ/mol # Calculated enthalpy of reaction AmF4
-#	Enthalpy of formation:	-1710 kJ/mol
+          -delta_H -37.3904 kJ/mol # Calculated enthalpy of reaction AmF4
+#         Enthalpy of formation:        -1710 kJ/mol
         -analytic -4.9592e+1 -4.521e-2 -9.7251e+1 1.5457e+1 -1.6348e+0
 #       -Range:  0-200
 
 AmH2
        AmH2 + 2 H+ + O2 = Am+2 + 2 H2O
         log_k 128.4208
-	-delta_H -738.376 kJ/mol # Calculated enthalpy of reaction AmH2
-#	Enthalpy of formation:	-175.8 kJ/mol
+          -delta_H -738.376 kJ/mol # Calculated enthalpy of reaction AmH2
+#         Enthalpy of formation:        -175.8 kJ/mol
         -analytic 3.1175e+1 -1.4062e-2 3.6259e+4 -8.16e+0 5.6578e+2
 #       -Range:  0-300
 
 AmI3
        AmI3 = Am+3 + 3 I-
         log_k 24.7301
-	-delta_H -175.407 kJ/mol # Calculated enthalpy of reaction AmI3
-#	Enthalpy of formation:	-612 kJ/mol
+          -delta_H -175.407 kJ/mol # Calculated enthalpy of reaction AmI3
+#         Enthalpy of formation:        -612 kJ/mol
         -analytic -1.3886e+1 -3.6651e-2 7.2094e+3 1.0247e+1 1.2243e+2
 #       -Range:  0-200
 
 AmO2
        AmO2 + 4 H+ = Am+4 + 2 H2O
         log_k -9.4203
-	-delta_H -45.4767 kJ/mol # Calculated enthalpy of reaction AmO2
-#	Enthalpy of formation:	-932.2 kJ/mol
+          -delta_H -45.4767 kJ/mol # Calculated enthalpy of reaction AmO2
+#         Enthalpy of formation:        -932.2 kJ/mol
         -analytic -7.4658e+1 -1.1661e-2 4.2059e+3 2.207e+1 6.565e+1
 #       -Range:  0-300
 
 AmOBr
        AmOBr + 2 H+ = Am+3 + Br- + H2O
         log_k 13.7637
-	-delta_H -131.042 kJ/mol # Calculated enthalpy of reaction AmOBr
-#	Enthalpy of formation:	-893 kJ/mol
+          -delta_H -131.042 kJ/mol # Calculated enthalpy of reaction AmOBr
+#         Enthalpy of formation:        -893 kJ/mol
         -analytic -4.4394e+1 -1.7071e-2 7.3438e+3 1.5605e+1 1.2472e+2
 #       -Range:  0-200
 
 AmOCl
        AmOCl + 2 H+ = Am+3 + Cl- + H2O
         log_k 11.3229
-	-delta_H -119.818 kJ/mol # Calculated enthalpy of reaction AmOCl
-#	Enthalpy of formation:	-949.8 kJ/mol
+          -delta_H -119.818 kJ/mol # Calculated enthalpy of reaction AmOCl
+#         Enthalpy of formation:        -949.8 kJ/mol
         -analytic -1.2101e+2 -4.1027e-2 8.6801e+3 4.6651e+1 1.3548e+2
 #       -Range:  0-300
 
 AmOHCO3
        AmOHCO3 + 2 H+ = Am+3 + H2O + HCO3-
         log_k 3.1519
-	-delta_H 0 # Not possible to calculate enthalpy of reaction AmOHCO3
-#	Enthalpy of formation:	0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction AmOHCO3
+#         Enthalpy of formation:        0 kcal/mol
 
 AmPO4(am)
         AmPO4 + H+ = Am+3 + HPO4-2
         log_k -12.4682
-	-delta_H 0 # Not possible to calculate enthalpy of reaction AmPO4(am)
-#	Enthalpy of formation:	0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction AmPO4(am)
+#         Enthalpy of formation:        0 kcal/mol
 
 Amesite-14A
         Mg4Al4Si2O10(OH)8 + 20 H+ = 2 SiO2 + 4 Al+3 + 4 Mg+2 + 14 H2O
         log_k 75.4571
-	-delta_H -797.098 kJ/mol # Calculated enthalpy of reaction Amesite-14A
-#	Enthalpy of formation:	-2145.67 kcal/mol
+          -delta_H -797.098 kJ/mol # Calculated enthalpy of reaction Amesite-14A
+#         Enthalpy of formation:        -2145.67 kcal/mol
         -analytic -5.4326e+2 -1.4144e-1 5.415e+4 1.9361e+2 8.4512e+2
 #       -Range:  0-300
 
 Analcime
         Na.96Al.96Si2.04O6:H2O + 3.84 H+ = 0.96 Al+3 + 0.96 Na+ + 2.04 SiO2 + 2.92 H2O
         log_k 6.1396
-	-delta_H -75.844 kJ/mol # Calculated enthalpy of reaction Analcime
-#	Enthalpy of formation:	-3296.86 kJ/mol
+          -delta_H -75.844 kJ/mol # Calculated enthalpy of reaction Analcime
+#         Enthalpy of formation:        -3296.86 kJ/mol
         -analytic -6.8694e+0 6.6052e-3 9.826e+3 -4.854e+0 -8.878e+5
 #       -Range:  0-300
 
 Analcime-dehy
         Na.96Al.96Si2.04O6 + 3.84 H+ = 0.96 Al+3 + 0.96 Na+ + 1.92 H2O + 2.04 SiO2
         log_k 12.5023
-	-delta_H -116.641 kJ/mol # Calculated enthalpy of reaction Analcime-dehy
-#	Enthalpy of formation:	-2970.23 kJ/mol
+          -delta_H -116.641 kJ/mol # Calculated enthalpy of reaction Analcime-dehy
+#         Enthalpy of formation:        -2970.23 kJ/mol
         -analytic -7.1134e+0 5.6181e-3 1.2185e+4 -5.0295e+0 -9.389e+5
 #       -Range:  0-300
 
 Anatase
         TiO2 + 2 H2O = Ti(OH)4
         log_k -8.5586
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Anatase
-#	Enthalpy of formation:	-939.942 kJ/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Anatase
+#         Enthalpy of formation:        -939.942 kJ/mol
 
 Andalusite
         Al2SiO5 + 6 H+ = SiO2 + 2 Al+3 + 3 H2O
         log_k 15.9445
-	-delta_H -235.233 kJ/mol # Calculated enthalpy of reaction Andalusite
-#	Enthalpy of formation:	-615.866 kcal/mol
+          -delta_H -235.233 kJ/mol # Calculated enthalpy of reaction Andalusite
+#         Enthalpy of formation:        -615.866 kcal/mol
         -analytic -7.1115e+1 -3.2234e-2 1.2308e+4 2.2357e+1 1.9208e+2
 #       -Range:  0-300
 
 Andradite
         Ca3Fe2(SiO4)3 + 12 H+ = 2 Fe+3 + 3 Ca+2 + 3 SiO2 + 6 H2O
         log_k 33.3352
-	-delta_H -301.173 kJ/mol # Calculated enthalpy of reaction Andradite
-#	Enthalpy of formation:	-1380.35 kcal/mol
+          -delta_H -301.173 kJ/mol # Calculated enthalpy of reaction Andradite
+#         Enthalpy of formation:        -1380.35 kcal/mol
         -analytic 1.3884e+1 -2.3886e-2 1.5314e+4 -8.1606e+0 -4.2193e+5
 #       -Range:  0-300
 
 Anglesite
         PbSO4 = Pb+2 + SO4-2
         log_k -7.8527
-	-delta_H 11.255 kJ/mol # Calculated enthalpy of reaction Anglesite
-#	Enthalpy of formation:	-219.87 kcal/mol
+          -delta_H 11.255 kJ/mol # Calculated enthalpy of reaction Anglesite
+#         Enthalpy of formation:        -219.87 kcal/mol
         -analytic -1.8583e+2 -7.3849e-2 2.8528e+3 7.6936e+1 4.457e+1
 #       -Range:  0-300
 
 Anhydrite
         CaSO4 = Ca+2 + SO4-2
         log_k -4.3064
-	-delta_H -18.577 kJ/mol # Calculated enthalpy of reaction Anhydrite
-#	Enthalpy of formation:	-342.76 kcal/mol
+          -delta_H -18.577 kJ/mol # Calculated enthalpy of reaction Anhydrite
+#         Enthalpy of formation:        -342.76 kcal/mol
         -analytic -2.0986e+2 -7.8823e-2 5.0969e+3 8.5642e+1 7.9594e+1
 #       -Range:  0-300
 
 Annite
         KFe3AlSi3O10(OH)2 + 10 H+ = Al+3 + K+ + 3 Fe+2 + 3 SiO2 + 6 H2O
         log_k 29.4693
-	-delta_H -259.964 kJ/mol # Calculated enthalpy of reaction Annite
-#	Enthalpy of formation:	-1232.19 kcal/mol
+          -delta_H -259.964 kJ/mol # Calculated enthalpy of reaction Annite
+#         Enthalpy of formation:        -1232.19 kcal/mol
         -analytic -4.0186e+1 -1.4238e-2 1.8929e+4 7.9859e+0 -8.4343e+5
 #       -Range:  0-300
 
 Anorthite
         CaAl2(SiO4)2 + 8 H+ = Ca+2 + 2 Al+3 + 2 SiO2 + 4 H2O
         log_k 26.578
-	-delta_H -303.039 kJ/mol # Calculated enthalpy of reaction Anorthite
-#	Enthalpy of formation:	-1007.55 kcal/mol
+          -delta_H -303.039 kJ/mol # Calculated enthalpy of reaction Anorthite
+#         Enthalpy of formation:        -1007.55 kcal/mol
         -analytic 3.9717e-1 -1.8751e-2 1.4897e+4 -6.3078e+0 -2.3885e+5
 #       -Range:  0-300
 
 Antarcticite
         CaCl2:6H2O = Ca+2 + 2 Cl- + 6 H2O
         log_k 4.0933
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Antarcticite
-#	Enthalpy of formation:	0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Antarcticite
+#         Enthalpy of formation:        0 kcal/mol
 
 Anthophyllite
         Mg7Si8O22(OH)2 + 14 H+ = 7 Mg+2 + 8 H2O + 8 SiO2
         log_k 66.7965
-	-delta_H -483.486 kJ/mol # Calculated enthalpy of reaction Anthophyllite
-#	Enthalpy of formation:	-2888.75 kcal/mol
+          -delta_H -483.486 kJ/mol # Calculated enthalpy of reaction Anthophyllite
+#         Enthalpy of formation:        -2888.75 kcal/mol
         -analytic -1.2865e+2 1.9705e-2 5.4853e+4 1.9444e+1 -3.808e+6
 #       -Range:  0-300
 
@@ -10141,1184 +10141,1184 @@ Antigorite
 #        Mg48Si24O85(OH)62 +96.0000 H+  =  + 34.0000 SiO2 + 48.0000 Mg++ + 79.0000 H2O
         Mg48Si34O85(OH)62 + 96 H+ = 34 SiO2 + 48 Mg+2 + 79 H2O
         log_k 477.1943
-	-delta_H -3364.43 kJ/mol # Calculated enthalpy of reaction Antigorite
-#	Enthalpy of formation:	-17070.9 kcal/mol
+          -delta_H -3364.43 kJ/mol # Calculated enthalpy of reaction Antigorite
+#         Enthalpy of formation:        -17070.9 kcal/mol
         -analytic -8.163e+2 -6.778e-2 2.5998e+5 2.2029e+2 -9.3275e+6
 #       -Range:  0-300
 
 Antlerite
         Cu3(SO4)(OH)4 + 4 H+ = SO4-2 + 3 Cu+2 + 4 H2O
         log_k 8.7302
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Antlerite
-#	Enthalpy of formation:	0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Antlerite
+#         Enthalpy of formation:        0 kcal/mol
 
 Aphthitalite
         NaK3(SO4)2 = Na+ + 2 SO4-2 + 3 K+
         log_k -3.8878
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Aphthitalite
-#	Enthalpy of formation:	0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Aphthitalite
+#         Enthalpy of formation:        0 kcal/mol
 
 Aragonite
         CaCO3 + H+ = Ca+2 + HCO3-
         log_k 1.9931
-	-delta_H -25.8027 kJ/mol # Calculated enthalpy of reaction Aragonite
-#	Enthalpy of formation:	-288.531 kcal/mol
+          -delta_H -25.8027 kJ/mol # Calculated enthalpy of reaction Aragonite
+#         Enthalpy of formation:        -288.531 kcal/mol
         -analytic -1.4934e+2 -4.8043e-2 4.9089e+3 6.0284e+1 7.6644e+1
 #       -Range:  0-300
 
 Arcanite
         K2SO4 = SO4-2 + 2 K+
         log_k -1.8008
-	-delta_H 23.836 kJ/mol # Calculated enthalpy of reaction Arcanite
-#	Enthalpy of formation:	-1437.78 kJ/mol
+          -delta_H 23.836 kJ/mol # Calculated enthalpy of reaction Arcanite
+#         Enthalpy of formation:        -1437.78 kJ/mol
         -analytic -1.6428e+2 -6.7762e-2 1.9879e+3 7.1116e+1 3.1067e+1
 #       -Range:  0-300
 
 Arsenolite
         As2O3 + 3 H2O = 2 H+ + 2 H2AsO3-
         log_k -19.8365
-	-delta_H 84.5449 kJ/mol # Calculated enthalpy of reaction Arsenolite
-#	Enthalpy of formation:	-656.619 kJ/mol
+          -delta_H 84.5449 kJ/mol # Calculated enthalpy of reaction Arsenolite
+#         Enthalpy of formation:        -656.619 kJ/mol
         -analytic 5.1917e+0 -1.9397e-2 -6.0894e+3 4.7458e-1 -1.0341e+2
 #       -Range:  0-200
 
 Arsenopyrite
         FeAsS + 1.5 H2O + 0.5 H+ = 0.5 AsH3 + 0.5 H2AsO3- + Fe+2 + HS-
         log_k -14.4453
-	-delta_H 28.0187 kJ/mol # Calculated enthalpy of reaction Arsenopyrite
-#	Enthalpy of formation:	-42.079 kJ/mol
+          -delta_H 28.0187 kJ/mol # Calculated enthalpy of reaction Arsenopyrite
+#         Enthalpy of formation:        -42.079 kJ/mol
 
 Artinite
         Mg2CO3(OH)2:3H2O + 3 H+ = HCO3- + 2 Mg+2 + 5 H2O
         log_k 19.656
-	-delta_H -130.432 kJ/mol # Calculated enthalpy of reaction Artinite
-#	Enthalpy of formation:	-698.043 kcal/mol
+          -delta_H -130.432 kJ/mol # Calculated enthalpy of reaction Artinite
+#         Enthalpy of formation:        -698.043 kcal/mol
         -analytic -2.8614e+2 -6.7344e-2 1.523e+4 1.1104e+2 2.3773e+2
 #       -Range:  0-300
 
 As
        As + 1.5 H2O + 0.75 O2 = H+ + H2AsO3-
         log_k 42.7079
-	-delta_H -276.937 kJ/mol # Calculated enthalpy of reaction As
-#	Enthalpy of formation:	0 kJ/mol
+          -delta_H -276.937 kJ/mol # Calculated enthalpy of reaction As
+#         Enthalpy of formation:        0 kJ/mol
         -analytic -3.47e+1 -3.1772e-2 1.3788e+4 1.6411e+1 2.1517e+2
 #       -Range:  0-300
 
 As2O5
        As2O5 + 3 H2O = 2 H+ + 2 H2AsO4-
         log_k 2.1601
-	-delta_H -36.7345 kJ/mol # Calculated enthalpy of reaction As2O5
-#	Enthalpy of formation:	-924.87 kJ/mol
+          -delta_H -36.7345 kJ/mol # Calculated enthalpy of reaction As2O5
+#         Enthalpy of formation:        -924.87 kJ/mol
         -analytic -1.4215e+2 -6.3459e-2 4.1222e+3 6.0369e+1 6.4365e+1
 #       -Range:  0-300
 
 As4O6(cubi)
        As4O6 + 6 H2O = 4 H+ + 4 H2AsO3-
         log_k -39.7636
-	-delta_H 169.792 kJ/mol # Calculated enthalpy of reaction As4O6(cubi)
-#	Enthalpy of formation:	-1313.94 kJ/mol
+          -delta_H 169.792 kJ/mol # Calculated enthalpy of reaction As4O6(cubi)
+#         Enthalpy of formation:        -1313.94 kJ/mol
         -analytic -2.63e+2 -1.1822e-1 -4.9004e+3 1.1108e+2 -7.6389e+1
 #       -Range:  0-300
 
 As4O6(mono)
        As4O6 + 6 H2O = 4 H+ + 4 H2AsO3-
         log_k -40.0375
-	-delta_H 165.452 kJ/mol # Calculated enthalpy of reaction As4O6(mono)
-#	Enthalpy of formation:	-1309.6 kJ/mol
+          -delta_H 165.452 kJ/mol # Calculated enthalpy of reaction As4O6(mono)
+#         Enthalpy of formation:        -1309.6 kJ/mol
         -analytic 9.2518e+0 -3.8823e-2 -1.1985e+4 9.9966e-1 -2.0352e+2
 #       -Range:  0-200
 
 Atacamite
         Cu4Cl2(OH)6 + 6 H+ = 2 Cl- + 4 Cu+2 + 6 H2O
         log_k 14.2836
-	-delta_H -132.001 kJ/mol # Calculated enthalpy of reaction Atacamite
-#	Enthalpy of formation:	-1654.43 kJ/mol
+          -delta_H -132.001 kJ/mol # Calculated enthalpy of reaction Atacamite
+#         Enthalpy of formation:        -1654.43 kJ/mol
         -analytic -2.6623e+2 -4.8121e-2 1.5315e+4 9.8395e+1 2.6016e+2
 #       -Range:  0-200
 
 Au
        Au + H+ + 0.25 O2 = 0.5 H2O + Au+
         log_k -7.0864
-	-delta_H 59.189 kJ/mol # Calculated enthalpy of reaction Au
-#	Enthalpy of formation:	0 kcal/mol
+          -delta_H 59.189 kJ/mol # Calculated enthalpy of reaction Au
+#         Enthalpy of formation:        0 kcal/mol
         -analytic -7.661e-1 -2.852e-3 -3.0861e+3 1.9705e+0 -4.8156e+1
 #       -Range:  0-300
 
 Autunite-H
         H2(UO2)2(PO4)2 = 2 HPO4-2 + 2 UO2+2
         log_k -25.3372
-	-delta_H -31.8599 kJ/mol # Calculated enthalpy of reaction Autunite-H
-#	Enthalpy of formation:	-4590.3 kJ/mol
+          -delta_H -31.8599 kJ/mol # Calculated enthalpy of reaction Autunite-H
+#         Enthalpy of formation:        -4590.3 kJ/mol
         -analytic -3.2179e+1 -3.8038e-2 -6.8629e+2 8.2724e+0 -1.1644e+1
 #       -Range:  0-200
 
 Azurite
         Cu3(CO3)2(OH)2 + 4 H+ = 2 H2O + 2 HCO3- + 3 Cu+2
         log_k 9.1607
-	-delta_H -122.298 kJ/mol # Calculated enthalpy of reaction Azurite
-#	Enthalpy of formation:	-390.1 kcal/mol
+          -delta_H -122.298 kJ/mol # Calculated enthalpy of reaction Azurite
+#         Enthalpy of formation:        -390.1 kcal/mol
         -analytic -4.4042e+2 -1.1934e-1 1.8053e+4 1.7158e+2 2.8182e+2
 #       -Range:  0-300
 
 B
        B + 1.5 H2O + 0.75 O2 = B(OH)3
         log_k 109.5654
-	-delta_H -636.677 kJ/mol # Calculated enthalpy of reaction B
-#	Enthalpy of formation:	0 kJ/mol
+          -delta_H -636.677 kJ/mol # Calculated enthalpy of reaction B
+#         Enthalpy of formation:        0 kJ/mol
         -analytic 8.0471e+1 1.2577e-3 2.9653e+4 -2.8593e+1 4.6268e+2
 #       -Range:  0-300
 
 B2O3
        B2O3 + 3 H2O = 2 B(OH)3
         log_k 5.5464
-	-delta_H -18.0548 kJ/mol # Calculated enthalpy of reaction B2O3
-#	Enthalpy of formation:	-1273.5 kJ/mol
+          -delta_H -18.0548 kJ/mol # Calculated enthalpy of reaction B2O3
+#         Enthalpy of formation:        -1273.5 kJ/mol
         -analytic 9.0905e+1 5.5365e-3 -2.6629e+3 -3.1553e+1 -4.1578e+1
 #       -Range:  0-300
 
 Ba
        Ba + 2 H+ + 0.5 O2 = Ba+2 + H2O
         log_k 141.2465
-	-delta_H -817.416 kJ/mol # Calculated enthalpy of reaction Ba
-#	Enthalpy of formation:	0 kJ/mol
+          -delta_H -817.416 kJ/mol # Calculated enthalpy of reaction Ba
+#         Enthalpy of formation:        0 kJ/mol
         -analytic -2.5033e+1 -1.3917e-2 4.2849e+4 1.0786e+1 6.6863e+2
 #       -Range:  0-300
 
 Ba(OH)2:8H2O
        Ba(OH)2:8H2O + 2 H+ = Ba+2 + 10 H2O
         log_k 24.4911
-	-delta_H -55.4363 kJ/mol # Calculated enthalpy of reaction Ba(OH)2:8H2O
-#	Enthalpy of formation:	-3340.59 kJ/mol
+          -delta_H -55.4363 kJ/mol # Calculated enthalpy of reaction Ba(OH)2:8H2O
+#         Enthalpy of formation:        -3340.59 kJ/mol
         -analytic -2.3888e+2 -1.5791e-3 1.4097e+4 8.7518e+1 2.3947e+2
 #       -Range:  0-200
 
 Ba2Si3O8
        Ba2Si3O8 + 4 H+ = 2 Ba+2 + 2 H2O + 3 SiO2
         log_k 23.3284
-	-delta_H -95.3325 kJ/mol # Calculated enthalpy of reaction Ba2Si3O8
-#	Enthalpy of formation:	-4184.73 kJ/mol
+          -delta_H -95.3325 kJ/mol # Calculated enthalpy of reaction Ba2Si3O8
+#         Enthalpy of formation:        -4184.73 kJ/mol
         -analytic -8.7226e+1 9.3125e-3 2.3147e+4 2.2012e+1 -2.1714e+6
 #       -Range:  0-300
 
 Ba2SiO4
        Ba2SiO4 + 4 H+ = SiO2 + 2 Ba+2 + 2 H2O
         log_k 44.593
-	-delta_H -237.206 kJ/mol # Calculated enthalpy of reaction Ba2SiO4
-#	Enthalpy of formation:	-2287.46 kJ/mol
+          -delta_H -237.206 kJ/mol # Calculated enthalpy of reaction Ba2SiO4
+#         Enthalpy of formation:        -2287.46 kJ/mol
         -analytic -7.035e+0 -5.1744e-3 1.4786e+4 3.1091e+0 -3.6972e+5
 #       -Range:  0-300
 
 Ba2U2O7
        Ba2U2O7 + 6 H+ = 2 Ba+2 + 2 UO2+ + 3 H2O
         log_k 36.4635
-	-delta_H -243.057 kJ/mol # Calculated enthalpy of reaction Ba2U2O7
-#	Enthalpy of formation:	-3740 kJ/mol
+          -delta_H -243.057 kJ/mol # Calculated enthalpy of reaction Ba2U2O7
+#         Enthalpy of formation:        -3740 kJ/mol
         -analytic -9.2562e+1 5.3866e-3 1.6852e+4 2.8647e+1 2.8621e+2
 #       -Range:  0-200
 
 Ba3UO6
        Ba3UO6 + 8 H+ = UO2+2 + 3 Ba+2 + 4 H2O
         log_k 94.3709
-	-delta_H -564.885 kJ/mol # Calculated enthalpy of reaction Ba3UO6
-#	Enthalpy of formation:	-3210.4 kJ/mol
+          -delta_H -564.885 kJ/mol # Calculated enthalpy of reaction Ba3UO6
+#         Enthalpy of formation:        -3210.4 kJ/mol
         -analytic -1.3001e+2 -1.7395e-2 3.3977e+4 4.6715e+1 5.7703e+2
 #       -Range:  0-200
 
 BaBr2
        BaBr2 = Ba+2 + 2 Br-
         log_k 5.6226
-	-delta_H -23.3887 kJ/mol # Calculated enthalpy of reaction BaBr2
-#	Enthalpy of formation:	-757.262 kJ/mol
+          -delta_H -23.3887 kJ/mol # Calculated enthalpy of reaction BaBr2
+#         Enthalpy of formation:        -757.262 kJ/mol
         -analytic -1.7689e+2 -7.1918e-2 4.7187e+3 7.601e+1 7.3683e+1
 #       -Range:  0-300
 
 BaBr2:2H2O
        BaBr2:2H2O = Ba+2 + 2 Br- + 2 H2O
         log_k 2.2523
-	-delta_H 13.7736 kJ/mol # Calculated enthalpy of reaction BaBr2:2H2O
-#	Enthalpy of formation:	-1366.1 kJ/mol
+          -delta_H 13.7736 kJ/mol # Calculated enthalpy of reaction BaBr2:2H2O
+#         Enthalpy of formation:        -1366.1 kJ/mol
         -analytic -1.5506e+1 -1.6281e-2 -8.5727e+2 1.0296e+1 -1.4552e+1
 #       -Range:  0-200
 
 BaCl2
        BaCl2 = Ba+2 + 2 Cl-
         log_k 2.2707
-	-delta_H -13.1563 kJ/mol # Calculated enthalpy of reaction BaCl2
-#	Enthalpy of formation:	-858.647 kJ/mol
+          -delta_H -13.1563 kJ/mol # Calculated enthalpy of reaction BaCl2
+#         Enthalpy of formation:        -858.647 kJ/mol
         -analytic -2.0393e+2 -7.8925e-2 4.8846e+3 8.6204e+1 7.628e+1
 #       -Range:  0-300
 
 BaCl2:2H2O
        BaCl2:2H2O = Ba+2 + 2 Cl- + 2 H2O
         log_k 0.2459
-	-delta_H 16.558 kJ/mol # Calculated enthalpy of reaction BaCl2:2H2O
-#	Enthalpy of formation:	-1460.04 kJ/mol
+          -delta_H 16.558 kJ/mol # Calculated enthalpy of reaction BaCl2:2H2O
+#         Enthalpy of formation:        -1460.04 kJ/mol
         -analytic -2.035e+2 -7.3577e-2 3.7914e+3 8.6051e+1 5.9221e+1
 #       -Range:  0-300
 
 BaCl2:H2O
        BaCl2:H2O = Ba+2 + H2O + 2 Cl-
         log_k 0.8606
-	-delta_H 2.89433 kJ/mol # Calculated enthalpy of reaction BaCl2:H2O
-#	Enthalpy of formation:	-1160.54 kJ/mol
+          -delta_H 2.89433 kJ/mol # Calculated enthalpy of reaction BaCl2:H2O
+#         Enthalpy of formation:        -1160.54 kJ/mol
         -analytic -1.9572e+2 -7.3938e-2 4.0553e+3 8.2842e+1 6.3336e+1
 #       -Range:  0-300
 
 BaCrO4
        BaCrO4 = Ba+2 + CrO4-2
         log_k -9.9322
-	-delta_H 25.9115 kJ/mol # Calculated enthalpy of reaction BaCrO4
-#	Enthalpy of formation:	-345.293 kcal/mol
+          -delta_H 25.9115 kJ/mol # Calculated enthalpy of reaction BaCrO4
+#         Enthalpy of formation:        -345.293 kcal/mol
         -analytic 2.3142e+1 -1.6617e-2 -3.6883e+3 -6.3687e+0 -6.264e+1
 #       -Range:  0-200
 
 BaHPO4
        BaHPO4 = Ba+2 + HPO4-2
         log_k -7.4
-	-delta_H 0 # Not possible to calculate enthalpy of reaction BaHPO4
-#	Enthalpy of formation:	0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction BaHPO4
+#         Enthalpy of formation:        0 kcal/mol
 
 BaI2
        BaI2 = Ba+2 + 2 I-
         log_k 11.0759
-	-delta_H -46.0408 kJ/mol # Calculated enthalpy of reaction BaI2
-#	Enthalpy of formation:	-605.408 kJ/mol
+          -delta_H -46.0408 kJ/mol # Calculated enthalpy of reaction BaI2
+#         Enthalpy of formation:        -605.408 kJ/mol
         -analytic -1.7511e+2 -7.2206e-2 5.8696e+3 7.5974e+1 9.1641e+1
 #       -Range:  0-300
 
 BaMnO4
        BaMnO4 = Ba+2 + MnO4-2
         log_k -10.09
-	-delta_H 0 # Not possible to calculate enthalpy of reaction BaMnO4
-#	Enthalpy of formation:	0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction BaMnO4
+#         Enthalpy of formation:        0 kcal/mol
 
 BaO
        BaO + 2 H+ = Ba+2 + H2O
         log_k 47.8036
-	-delta_H -270.184 kJ/mol # Calculated enthalpy of reaction BaO
-#	Enthalpy of formation:	-553.298 kJ/mol
+          -delta_H -270.184 kJ/mol # Calculated enthalpy of reaction BaO
+#         Enthalpy of formation:        -553.298 kJ/mol
         -analytic -7.3273e+1 -1.7149e-2 1.6811e+4 2.856e+1 -7.751e+4
 #       -Range:  0-300
 
 BaS
        BaS + H+ = Ba+2 + HS-
         log_k 16.2606
-	-delta_H -92.9004 kJ/mol # Calculated enthalpy of reaction BaS
-#	Enthalpy of formation:	-460.852 kJ/mol
+          -delta_H -92.9004 kJ/mol # Calculated enthalpy of reaction BaS
+#         Enthalpy of formation:        -460.852 kJ/mol
         -analytic -1.1819e+2 -4.342e-2 7.4296e+3 4.9489e+1 1.1597e+2
 #       -Range:  0-300
 
 BaSeO3
        BaSeO3 = Ba+2 + SeO3-2
         log_k -6.5615
-	-delta_H -5.5658 kJ/mol # Calculated enthalpy of reaction BaSeO3
-#	Enthalpy of formation:	-1041.27 kJ/mol
+          -delta_H -5.5658 kJ/mol # Calculated enthalpy of reaction BaSeO3
+#         Enthalpy of formation:        -1041.27 kJ/mol
         -analytic 2.9742e+1 -1.7073e-2 -2.4532e+3 -9.2936e+0 -4.1669e+1
 #       -Range:  0-200
 
 BaSeO4
        BaSeO4 = Ba+2 + SeO4-2
         log_k -7.4468
-	-delta_H 8.9782 kJ/mol # Calculated enthalpy of reaction BaSeO4
-#	Enthalpy of formation:	-1145.77 kJ/mol
+          -delta_H 8.9782 kJ/mol # Calculated enthalpy of reaction BaSeO4
+#         Enthalpy of formation:        -1145.77 kJ/mol
         -analytic 2.4274e+1 -1.6289e-2 -2.852e+3 -6.9949e+0 -4.8439e+1
 #       -Range:  0-200
 
 BaSiF6
        BaSiF6 + 2 H2O = Ba+2 + SiO2 + 4 H+ + 6 F-
         log_k -32.1771
-	-delta_H 95.2555 kJ/mol # Calculated enthalpy of reaction BaSiF6
-#	Enthalpy of formation:	-2951.01 kJ/mol
+          -delta_H 95.2555 kJ/mol # Calculated enthalpy of reaction BaSiF6
+#         Enthalpy of formation:        -2951.01 kJ/mol
         -analytic -6.4766e+0 -3.841e-2 0e+0 0e+0 -1.2701e+6
 #       -Range:  0-200
 
 BaU2O7
        BaU2O7 + 6 H+ = Ba+2 + 2 UO2+2 + 3 H2O
         log_k 21.9576
-	-delta_H -195.959 kJ/mol # Calculated enthalpy of reaction BaU2O7
-#	Enthalpy of formation:	-3237.2 kJ/mol
+          -delta_H -195.959 kJ/mol # Calculated enthalpy of reaction BaU2O7
+#         Enthalpy of formation:        -3237.2 kJ/mol
         -analytic -1.2254e+2 -1.0941e-2 1.4452e+4 4.0125e+1 2.4546e+2
 #       -Range:  0-200
 
 BaUO4
        BaUO4 + 4 H+ = Ba+2 + UO2+2 + 2 H2O
         log_k 18.2007
-	-delta_H -134.521 kJ/mol # Calculated enthalpy of reaction BaUO4
-#	Enthalpy of formation:	-1993.8 kJ/mol
+          -delta_H -134.521 kJ/mol # Calculated enthalpy of reaction BaUO4
+#         Enthalpy of formation:        -1993.8 kJ/mol
         -analytic -6.7113e+1 -1.634e-2 8.7592e+3 2.4571e+1 1.367e+2
 #       -Range:  0-300
 
 BaZrO3
        BaZrO3 + 4 H+ = Ba+2 + H2O + Zr(OH)2+2
         log_k -94.4716
-	-delta_H 505.159 kJ/mol # Calculated enthalpy of reaction BaZrO3
-#	Enthalpy of formation:	-578.27 kcal/mol
+          -delta_H 505.159 kJ/mol # Calculated enthalpy of reaction BaZrO3
+#         Enthalpy of formation:        -578.27 kcal/mol
         -analytic -5.3606e+1 -1.0096e-2 -2.4894e+4 1.8446e+1 -4.2271e+2
 #       -Range:  0-200
 
 Baddeleyite
         ZrO2 + 2 H+ = Zr(OH)2+2
         log_k -7.9405
-	-delta_H 9.72007 kJ/mol # Calculated enthalpy of reaction Baddeleyite
-#	Enthalpy of formation:	-1100.56 kJ/mol
+          -delta_H 9.72007 kJ/mol # Calculated enthalpy of reaction Baddeleyite
+#         Enthalpy of formation:        -1100.56 kJ/mol
         -analytic -2.5188e-1 -4.6374e-3 -1.0635e+3 -1.1055e+0 -1.6595e+1
 #       -Range:  0-300
 
 Barite
         BaSO4 = Ba+2 + SO4-2
         log_k -9.9711
-	-delta_H 25.9408 kJ/mol # Calculated enthalpy of reaction Barite
-#	Enthalpy of formation:	-352.1 kcal/mol
+          -delta_H 25.9408 kJ/mol # Calculated enthalpy of reaction Barite
+#         Enthalpy of formation:        -352.1 kcal/mol
         -analytic -1.8747e+2 -7.5521e-2 2.079e+3 7.7998e+1 3.2497e+1
 #       -Range:  0-300
 
 Barytocalcite
         BaCa(CO3)2 + 2 H+ = Ba+2 + Ca+2 + 2 HCO3-
         log_k 2.742
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Barytocalcite
-#	Enthalpy of formation:	0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Barytocalcite
+#         Enthalpy of formation:        0 kcal/mol
 
 Bassanite
         CaSO4:0.5H2O = 0.5 H2O + Ca+2 + SO4-2
         log_k -3.6615
-	-delta_H -18.711 kJ/mol # Calculated enthalpy of reaction Bassanite
-#	Enthalpy of formation:	-1576.89 kJ/mol
+          -delta_H -18.711 kJ/mol # Calculated enthalpy of reaction Bassanite
+#         Enthalpy of formation:        -1576.89 kJ/mol
         -analytic -2.201e+2 -8.023e-2 5.5092e+3 8.9651e+1 8.6031e+1
 #       -Range:  0-300
 
 Bassetite
         Fe(UO2)2(PO4)2 + 2 H+ = Fe+2 + 2 HPO4-2 + 2 UO2+2
         log_k -17.724
-	-delta_H -114.841 kJ/mol # Calculated enthalpy of reaction Bassetite
-#	Enthalpy of formation:	-1099.33 kcal/mol
+          -delta_H -114.841 kJ/mol # Calculated enthalpy of reaction Bassetite
+#         Enthalpy of formation:        -1099.33 kcal/mol
         -analytic -5.7788e+1 -4.54e-2 4.0119e+3 1.6216e+1 6.8147e+1
 #       -Range:  0-200
 
 Be
        Be + 2 H+ + 0.5 O2 = Be+2 + H2O
         log_k 104.2077
-	-delta_H -662.608 kJ/mol # Calculated enthalpy of reaction Be
-#	Enthalpy of formation:	0 kJ/mol
+          -delta_H -662.608 kJ/mol # Calculated enthalpy of reaction Be
+#         Enthalpy of formation:        0 kJ/mol
         -analytic -9.396e+1 -2.4749e-2 3.6714e+4 3.3295e+1 5.7291e+2
 #       -Range:  0-300
 
 Be13U
        Be13U + 30 H+ + 7.5 O2 = U+4 + 13 Be+2 + 15 H2O
         log_k 1504.535
-	-delta_H -9601.04 kJ/mol # Calculated enthalpy of reaction Be13U
-#	Enthalpy of formation:	-163.6 kJ/mol
+          -delta_H -9601.04 kJ/mol # Calculated enthalpy of reaction Be13U
+#         Enthalpy of formation:        -163.6 kJ/mol
         -analytic -1.2388e+3 -3.2848e-1 5.2816e+5 4.3222e+2 8.2419e+3
 #       -Range:  0-300
 
 Beidellite-Ca
         Ca.165Al2.33Si3.67O10(OH)2 + 7.32 H+ = 0.165 Ca+2 + 2.33 Al+3 + 3.67 SiO2 + 4.66 H2O
         log_k 5.5914
-	-delta_H -162.403 kJ/mol # Calculated enthalpy of reaction Beidellite-Ca
-#	Enthalpy of formation:	-1370.66 kcal/mol
+          -delta_H -162.403 kJ/mol # Calculated enthalpy of reaction Beidellite-Ca
+#         Enthalpy of formation:        -1370.66 kcal/mol
         -analytic 2.3887e+1 4.4178e-3 1.5296e+4 -2.2343e+1 -1.4025e+6
 #       -Range:  0-300
 
 Beidellite-Cs
         Cs.33Si3.67Al2.33O10(OH)2 + 7.32 H+ = 0.33 Cs+ + 2.33 Al+3 + 3.67 SiO2 + 4.66 H2O
         log_k 5.1541
-	-delta_H -149.851 kJ/mol # Calculated enthalpy of reaction Beidellite-Cs
-#	Enthalpy of formation:	-1372.59 kcal/mol
+          -delta_H -149.851 kJ/mol # Calculated enthalpy of reaction Beidellite-Cs
+#         Enthalpy of formation:        -1372.59 kcal/mol
         -analytic 2.1244e+1 2.1705e-3 1.4504e+4 -2.025e+1 -1.3712e+6
 #       -Range:  0-300
 
 Beidellite-H
         H.33Al2.33Si3.67O10(OH)2 + 6.99 H+ = 2.33 Al+3 + 3.67 SiO2 + 4.66 H2O
         log_k 4.6335
-	-delta_H -154.65 kJ/mol # Calculated enthalpy of reaction Beidellite-H
-#	Enthalpy of formation:	-1351.1 kcal/mol
+          -delta_H -154.65 kJ/mol # Calculated enthalpy of reaction Beidellite-H
+#         Enthalpy of formation:        -1351.1 kcal/mol
         -analytic 5.407e+0 3.4064e-3 1.6284e+4 -1.6028e+1 -1.5014e+6
 #       -Range:  0-300
 
 Beidellite-K
         K.33Al2.33Si3.67O10(OH)2 + 7.32 H+ = 0.33 K+ + 2.33 Al+3 + 3.67 SiO2 + 4.66 H2O
         log_k 5.3088
-	-delta_H -150.834 kJ/mol # Calculated enthalpy of reaction Beidellite-K
-#	Enthalpy of formation:	-1371.9 kcal/mol
+          -delta_H -150.834 kJ/mol # Calculated enthalpy of reaction Beidellite-K
+#         Enthalpy of formation:        -1371.9 kcal/mol
         -analytic 1.0792e+1 3.4419e-3 1.576e+4 -1.7333e+1 -1.4779e+6
 #       -Range:  0-300
 
 Beidellite-Mg
         Mg.165Al2.33Si3.67O10(OH)2 + 7.32 H+ = 0.165 Mg+2 + 2.33 Al+3 + 3.67 SiO2 + 4.66 H2O
         log_k 5.5537
-	-delta_H -165.455 kJ/mol # Calculated enthalpy of reaction Beidellite-Mg
-#	Enthalpy of formation:	-1366.89 kcal/mol
+          -delta_H -165.455 kJ/mol # Calculated enthalpy of reaction Beidellite-Mg
+#         Enthalpy of formation:        -1366.89 kcal/mol
         -analytic 1.3375e+1 3.042e-3 1.5947e+4 -1.8728e+1 -1.4242e+6
 #       -Range:  0-300
 
 Beidellite-Na
         Na.33Al2.33Si3.67O10(OH)2 + 7.32 H+ = 0.33 Na+ + 2.33 Al+3 + 3.67 SiO2 + 4.66 H2O
         log_k 5.6473
-	-delta_H -155.846 kJ/mol # Calculated enthalpy of reaction Beidellite-Na
-#	Enthalpy of formation:	-1369.76 kcal/mol
+          -delta_H -155.846 kJ/mol # Calculated enthalpy of reaction Beidellite-Na
+#         Enthalpy of formation:        -1369.76 kcal/mol
         -analytic 1.1504e+1 3.9871e-3 1.5818e+4 -1.7762e+1 -1.4485e+6
 #       -Range:  0-300
 
 Berlinite
         AlPO4 + H+ = Al+3 + HPO4-2
         log_k -7.2087
-	-delta_H -96.6313 kJ/mol # Calculated enthalpy of reaction Berlinite
-#	Enthalpy of formation:	-1733.85 kJ/mol
+          -delta_H -96.6313 kJ/mol # Calculated enthalpy of reaction Berlinite
+#         Enthalpy of formation:        -1733.85 kJ/mol
         -analytic -2.8134e+2 -9.9933e-2 1.0308e+4 1.0883e+2 1.6094e+2
 #       -Range:  0-300
 
 Berndtite
         SnS2 = S2-2 + Sn+2
         log_k -34.5393
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Berndtite
-#	Enthalpy of formation:	-36.7 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Berndtite
+#         Enthalpy of formation:        -36.7 kcal/mol
         -analytic -2.0311e+2 -7.6462e-2 -4.9879e+3 8.4082e+1 -7.7772e+1
 #       -Range:  0-300
 
 Bieberite
         CoSO4:7H2O = Co+2 + SO4-2 + 7 H2O
         log_k -2.5051
-	-delta_H 11.3885 kJ/mol # Calculated enthalpy of reaction Bieberite
-#	Enthalpy of formation:	-2980.02 kJ/mol
+          -delta_H 11.3885 kJ/mol # Calculated enthalpy of reaction Bieberite
+#         Enthalpy of formation:        -2980.02 kJ/mol
         -analytic -2.6405e+2 -7.2497e-2 6.6673e+3 1.0538e+2 1.0411e+2
 #       -Range:  0-300
 
 Birnessite
         Mn8O14:5H2O + 4 H+ = 3 MnO4-2 + 5 Mn+2 + 7 H2O
         log_k -85.5463
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Birnessite
-#	Enthalpy of formation:	0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Birnessite
+#         Enthalpy of formation:        0 kcal/mol
 
 Bischofite
         MgCl2:6H2O = Mg+2 + 2 Cl- + 6 H2O
         log_k 4.3923
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Bischofite
-#	Enthalpy of formation:	0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Bischofite
+#         Enthalpy of formation:        0 kcal/mol
 
 Bixbyite
         Mn2O3 + 6 H+ = 2 Mn+3 + 3 H2O
         log_k -0.9655
-	-delta_H -190.545 kJ/mol # Calculated enthalpy of reaction Bixbyite
-#	Enthalpy of formation:	-958.971 kJ/mol
+          -delta_H -190.545 kJ/mol # Calculated enthalpy of reaction Bixbyite
+#         Enthalpy of formation:        -958.971 kJ/mol
         -analytic -1.16e+2 -2.8056e-3 1.3418e+4 2.8639e+1 2.0941e+2
 #       -Range:  0-300
 
 Bloedite
         Na2Mg(SO4)2:4H2O = Mg+2 + 2 Na+ + 2 SO4-2 + 4 H2O
         log_k -2.4777
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Bloedite
-#	Enthalpy of formation:	0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Bloedite
+#         Enthalpy of formation:        0 kcal/mol
 
 Boehmite
         AlO2H + 3 H+ = Al+3 + 2 H2O
         log_k 7.5642
-	-delta_H -113.282 kJ/mol # Calculated enthalpy of reaction Boehmite
-#	Enthalpy of formation:	-238.24 kcal/mol
+          -delta_H -113.282 kJ/mol # Calculated enthalpy of reaction Boehmite
+#         Enthalpy of formation:        -238.24 kcal/mol
         -analytic -1.2196e+2 -3.1138e-2 8.8643e+3 4.4075e+1 1.3835e+2
 #       -Range:  0-300
 
 Boltwoodite
         K(H3O)(UO2)SiO4 + 3 H+ = K+ + SiO2 + UO2+2 + 3 H2O
         log_k 14.8857
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Boltwoodite
-#	Enthalpy of formation:	0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Boltwoodite
+#         Enthalpy of formation:        0 kcal/mol
 
 Boltwoodite-Na
         Na.7K.3(H3O)(UO2)SiO4:H2O + 3 H+ = 0.3 K+ + 0.7 Na+ + SiO2 + UO2+2 + 4 H2O
         log_k 14.5834
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Boltwoodite-Na
-#	Enthalpy of formation:	0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Boltwoodite-Na
+#         Enthalpy of formation:        0 kcal/mol
 
 Borax
         Na2(B4O5(OH)4):8H2O + 2 H+ = 2 Na+ + 4 B(OH)3 + 5 H2O
         log_k 12.0395
-	-delta_H 80.5145 kJ/mol # Calculated enthalpy of reaction Borax
-#	Enthalpy of formation:	-6288.44 kJ/mol
+          -delta_H 80.5145 kJ/mol # Calculated enthalpy of reaction Borax
+#         Enthalpy of formation:        -6288.44 kJ/mol
         -analytic 7.8374e+1 1.9328e-2 -5.3279e+3 -2.1914e+1 -8.316e+1
 #       -Range:  0-300
 
 Boric_acid
         B(OH)3 = B(OH)3
         log_k -0.1583
-	-delta_H 20.2651 kJ/mol # Calculated enthalpy of reaction Boric_acid
-#	Enthalpy of formation:	-1094.8 kJ/mol
+          -delta_H 20.2651 kJ/mol # Calculated enthalpy of reaction Boric_acid
+#         Enthalpy of formation:        -1094.8 kJ/mol
         -analytic 3.9122e+1 6.4058e-3 -2.2525e+3 -1.3592e+1 -3.516e+1
 #       -Range:  0-300
 
 Bornite
         Cu5FeS4 + 4 H+ = Cu+2 + Fe+2 + 4 Cu+ + 4 HS-
         log_k -102.4369
-	-delta_H 530.113 kJ/mol # Calculated enthalpy of reaction Bornite
-#	Enthalpy of formation:	-79.922 kcal/mol
+          -delta_H 530.113 kJ/mol # Calculated enthalpy of reaction Bornite
+#         Enthalpy of formation:        -79.922 kcal/mol
         -analytic -7.0495e+2 -2.0082e-1 -9.1376e+3 2.8004e+2 -1.4238e+2
 #       -Range:  0-300
 
 Brezinaite
         Cr3S4 + 4 H+ = Cr+2 + 2 Cr+3 + 4 HS-
         log_k 2.7883
-	-delta_H -216.731 kJ/mol # Calculated enthalpy of reaction Brezinaite
-#	Enthalpy of formation:	-111.9 kcal/mol
+          -delta_H -216.731 kJ/mol # Calculated enthalpy of reaction Brezinaite
+#         Enthalpy of formation:        -111.9 kcal/mol
         -analytic -7.0528e+1 -3.6568e-2 1.0598e+4 1.9665e+1 1.8e+2
 #       -Range:  0-200
 
 Brochantite
         Cu4(SO4)(OH)6 + 6 H+ = SO4-2 + 4 Cu+2 + 6 H2O
         log_k 15.4363
-	-delta_H -163.158 kJ/mol # Calculated enthalpy of reaction Brochantite
-#	Enthalpy of formation:	-2198.72 kJ/mol
+          -delta_H -163.158 kJ/mol # Calculated enthalpy of reaction Brochantite
+#         Enthalpy of formation:        -2198.72 kJ/mol
         -analytic -2.3609e+2 -3.9046e-2 1.597e+4 8.4701e+1 2.7127e+2
 #       -Range:  0-200
 
 Bromellite
         BeO + 2 H+ = Be+2 + H2O
         log_k 1.1309
-	-delta_H -59.2743 kJ/mol # Calculated enthalpy of reaction Bromellite
-#	Enthalpy of formation:	-609.4 kJ/mol
+          -delta_H -59.2743 kJ/mol # Calculated enthalpy of reaction Bromellite
+#         Enthalpy of formation:        -609.4 kJ/mol
         -analytic 1.479e+2 -4.6004e-1 -3.2577e+4 4.0273e+1 -5.0837e+2
 #       -Range:  0-300
 
 Brucite
         Mg(OH)2 + 2 H+ = Mg+2 + 2 H2O
         log_k 16.298
-	-delta_H -111.34 kJ/mol # Calculated enthalpy of reaction Brucite
-#	Enthalpy of formation:	-221.39 kcal/mol
+          -delta_H -111.34 kJ/mol # Calculated enthalpy of reaction Brucite
+#         Enthalpy of formation:        -221.39 kcal/mol
         -analytic -1.028e+2 -1.9759e-2 9.018e+3 3.8282e+1 1.4075e+2
 #       -Range:  0-300
 
 Brushite
         CaHPO4:2H2O = Ca+2 + HPO4-2 + 2 H2O
         log_k 6.55
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Brushite
-#	Enthalpy of formation:	0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Brushite
+#         Enthalpy of formation:        0 kcal/mol
 
 Bunsenite
         NiO + 2 H+ = H2O + Ni+2
         log_k 12.4719
-	-delta_H -100.069 kJ/mol # Calculated enthalpy of reaction Bunsenite
-#	Enthalpy of formation:	-57.3 kcal/mol
+          -delta_H -100.069 kJ/mol # Calculated enthalpy of reaction Bunsenite
+#         Enthalpy of formation:        -57.3 kcal/mol
         -analytic -8.1664e+1 -1.9796e-2 7.4064e+3 3.0385e+1 1.1559e+2
 #       -Range:  0-300
 
 Burkeite
         Na6CO3(SO4)2 + H+ = HCO3- + 2 SO4-2 + 6 Na+
         log_k 9.4866
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Burkeite
-#	Enthalpy of formation:	0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Burkeite
+#         Enthalpy of formation:        0 kcal/mol
 
 C
        C + H2O + O2 = H+ + HCO3-
         log_k 64.1735
-	-delta_H -391.961 kJ/mol # Calculated enthalpy of reaction C
-#	Enthalpy of formation:	0 kcal/mol
+          -delta_H -391.961 kJ/mol # Calculated enthalpy of reaction C
+#         Enthalpy of formation:        0 kcal/mol
         -analytic -3.5556e+1 -3.3691e-2 1.9774e+4 1.7548e+1 3.0856e+2
 #       -Range:  0-300
 
 Ca
        Ca + 2 H+ + 0.5 O2 = Ca+2 + H2O
         log_k 139.8465
-	-delta_H -822.855 kJ/mol # Calculated enthalpy of reaction Ca
-#	Enthalpy of formation:	0 kJ/mol
+          -delta_H -822.855 kJ/mol # Calculated enthalpy of reaction Ca
+#         Enthalpy of formation:        0 kJ/mol
         -analytic -1.1328e+2 -2.6554e-2 4.7638e+4 4.1989e+1 -2.3545e+5
 #       -Range:  0-300
 
 Ca-Al_Pyroxene
         CaAl2SiO6 + 8 H+ = Ca+2 + SiO2 + 2 Al+3 + 4 H2O
         log_k 35.9759
-	-delta_H -361.548 kJ/mol # Calculated enthalpy of reaction Ca-Al_Pyroxene
-#	Enthalpy of formation:	-783.793 kcal/mol
+          -delta_H -361.548 kJ/mol # Calculated enthalpy of reaction Ca-Al_Pyroxene
+#         Enthalpy of formation:        -783.793 kcal/mol
         -analytic -1.4664e+2 -5.0409e-2 2.1045e+4 5.1318e+1 3.2843e+2
 #       -Range:  0-300
 
 Ca2Al2O5:8H2O
        Ca2Al2O5:8H2O + 10 H+ = 2 Al+3 + 2 Ca+2 + 13 H2O
         log_k 59.5687
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Ca2Al2O5:8H2O
-#	Enthalpy of formation:	0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Ca2Al2O5:8H2O
+#         Enthalpy of formation:        0 kcal/mol
 
 Ca2Cl2(OH)2:H2O
        Ca2Cl2(OH)2:H2O + 2 H+ = 2 Ca+2 + 2 Cl- + 3 H2O
         log_k 26.2901
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Ca2Cl2(OH)2:H2O
-#	Enthalpy of formation:	0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Ca2Cl2(OH)2:H2O
+#         Enthalpy of formation:        0 kcal/mol
 
 Ca2V2O7
        Ca2V2O7 + H2O = 2 Ca+2 + 2 H+ + 2 VO4-3
         log_k -39.7129
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Ca2V2O7
-#	Enthalpy of formation:	-3083.46 kJ/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Ca2V2O7
+#         Enthalpy of formation:        -3083.46 kJ/mol
 
 Ca3(AsO4)2
        Ca3(AsO4)2 + 4 H+ = 2 H2AsO4- + 3 Ca+2
         log_k 17.816
-	-delta_H -149.956 kJ/mol # Calculated enthalpy of reaction Ca3(AsO4)2
-#	Enthalpy of formation:	-3298.41 kJ/mol
+          -delta_H -149.956 kJ/mol # Calculated enthalpy of reaction Ca3(AsO4)2
+#         Enthalpy of formation:        -3298.41 kJ/mol
         -analytic -1.4011e+2 -4.2945e-2 1.0981e+4 5.4107e+1 1.8652e+2
 #       -Range:  0-200
 
 Ca3Al2O6
        Ca3Al2O6 + 12 H+ = 2 Al+3 + 3 Ca+2 + 6 H2O
         log_k 113.046
-	-delta_H -833.336 kJ/mol # Calculated enthalpy of reaction Ca3Al2O6
-#	Enthalpy of formation:	-857.492 kcal/mol
+          -delta_H -833.336 kJ/mol # Calculated enthalpy of reaction Ca3Al2O6
+#         Enthalpy of formation:        -857.492 kcal/mol
         -analytic -2.7163e+2 -5.2897e-2 5.0815e+4 9.2946e+1 8.63e+2
 #       -Range:  0-200
 
 Ca3V2O8
        Ca3V2O8 = 2 VO4-3 + 3 Ca+2
         log_k -18.3234
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Ca3V2O8
-#	Enthalpy of formation:	-3778.1 kJ/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Ca3V2O8
+#         Enthalpy of formation:        -3778.1 kJ/mol
 
 Ca4Al2Fe2O10
        Ca4Al2Fe2O10 + 20 H+ = 2 Al+3 + 2 Fe+3 + 4 Ca+2 + 10 H2O
         log_k 140.505
-	-delta_H -1139.86 kJ/mol # Calculated enthalpy of reaction Ca4Al2Fe2O10
-#	Enthalpy of formation:	-1211 kcal/mol
+          -delta_H -1139.86 kJ/mol # Calculated enthalpy of reaction Ca4Al2Fe2O10
+#         Enthalpy of formation:        -1211 kcal/mol
         -analytic -4.1808e+2 -8.2787e-2 7.0288e+4 1.4043e+2 1.1937e+3
 #       -Range:  0-200
 
 Ca4Al2O7:13H2O
        Ca4Al2O7:13H2O + 14 H+ = 2 Al+3 + 4 Ca+2 + 20 H2O
         log_k 107.2537
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Ca4Al2O7:13H2O
-#	Enthalpy of formation:	0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Ca4Al2O7:13H2O
+#         Enthalpy of formation:        0 kcal/mol
 
 Ca4Al2O7:19H2O
        Ca4Al2O7:19H2O + 14 H+ = 2 Al+3 + 4 Ca+2 + 26 H2O
         log_k 103.6812
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Ca4Al2O7:19H2O
-#	Enthalpy of formation:	0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Ca4Al2O7:19H2O
+#         Enthalpy of formation:        0 kcal/mol
 
 Ca4Cl2(OH)6:13H2O
        Ca4Cl2(OH)6:13H2O + 6 H+ = 2 Cl- + 4 Ca+2 + 19 H2O
         log_k 68.3283
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Ca4Cl2(OH)6:13H2O
-#	Enthalpy of formation:	0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Ca4Cl2(OH)6:13H2O
+#         Enthalpy of formation:        0 kcal/mol
 
 CaAl2O4
        CaAl2O4 + 8 H+ = Ca+2 + 2 Al+3 + 4 H2O
         log_k 46.9541
-	-delta_H -436.952 kJ/mol # Calculated enthalpy of reaction CaAl2O4
-#	Enthalpy of formation:	-555.996 kcal/mol
+          -delta_H -436.952 kJ/mol # Calculated enthalpy of reaction CaAl2O4
+#         Enthalpy of formation:        -555.996 kcal/mol
         -analytic -3.0378e+2 -7.9356e-2 3.0096e+4 1.1049e+2 4.6971e+2
 #       -Range:  0-300
 
 CaAl2O4:10H2O
        CaAl2O4:10H2O + 8 H+ = Ca+2 + 2 Al+3 + 14 H2O
         log_k 37.9946
-	-delta_H 0 # Not possible to calculate enthalpy of reaction CaAl2O4:10H2O
-#	Enthalpy of formation:	0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction CaAl2O4:10H2O
+#         Enthalpy of formation:        0 kcal/mol
 
 CaAl4O7
        CaAl4O7 + 14 H+ = Ca+2 + 4 Al+3 + 7 H2O
         log_k 68.6138
-	-delta_H -718.464 kJ/mol # Calculated enthalpy of reaction CaAl4O7
-#	Enthalpy of formation:	-951.026 kcal/mol
+          -delta_H -718.464 kJ/mol # Calculated enthalpy of reaction CaAl4O7
+#         Enthalpy of formation:        -951.026 kcal/mol
         -analytic -3.1044e+2 -6.7078e-2 4.4566e+4 1.0085e+2 7.5689e+2
 #       -Range:  0-200
 
 CaSO4:0.5H2O(beta)
        CaSO4:0.5H2O = 0.5 H2O + Ca+2 + SO4-2
         log_k -3.4934
-	-delta_H -20.804 kJ/mol # Calculated enthalpy of reaction CaSO4:0.5H2O(beta)
-#	Enthalpy of formation:	-1574.8 kJ/mol
+          -delta_H -20.804 kJ/mol # Calculated enthalpy of reaction CaSO4:0.5H2O(beta)
+#         Enthalpy of formation:        -1574.8 kJ/mol
         -analytic -2.3054e+2 -8.2832e-2 5.9132e+3 9.3705e+1 9.2338e+1
 #       -Range:  0-300
 
 CaSeO3:2H2O
        CaSeO3:2H2O = Ca+2 + SeO3-2 + 2 H2O
         log_k -4.6213
-	-delta_H -14.1963 kJ/mol # Calculated enthalpy of reaction CaSeO3:2H2O
-#	Enthalpy of formation:	-384.741 kcal/mol
+          -delta_H -14.1963 kJ/mol # Calculated enthalpy of reaction CaSeO3:2H2O
+#         Enthalpy of formation:        -384.741 kcal/mol
         -analytic -4.1771e+1 -2.0735e-2 9.787e+2 1.618e+1 1.6634e+1
 #       -Range:  0-200
 
 CaSeO4
        CaSeO4 = Ca+2 + SeO4-2
         log_k -3.09
-	-delta_H 0 # Not possible to calculate enthalpy of reaction CaSeO4
-#	Enthalpy of formation:	0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction CaSeO4
+#         Enthalpy of formation:        0 kcal/mol
 
 CaUO4
        CaUO4 + 4 H+ = Ca+2 + UO2+2 + 2 H2O
         log_k 15.942
-	-delta_H -131.46 kJ/mol # Calculated enthalpy of reaction CaUO4
-#	Enthalpy of formation:	-2002.3 kJ/mol
+          -delta_H -131.46 kJ/mol # Calculated enthalpy of reaction CaUO4
+#         Enthalpy of formation:        -2002.3 kJ/mol
         -analytic -8.7902e+1 -1.981e-2 9.2354e+3 3.1832e+1 1.4414e+2
 #       -Range:  0-300
 
 CaV2O6
        CaV2O6 + 2 H2O = Ca+2 + 2 VO4-3 + 4 H+
         log_k -51.3617
-	-delta_H 0 # Not possible to calculate enthalpy of reaction CaV2O6
-#	Enthalpy of formation:	-2329.34 kJ/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction CaV2O6
+#         Enthalpy of formation:        -2329.34 kJ/mol
 
 CaZrO3
        CaZrO3 + 4 H+ = Ca+2 + H2O + Zr(OH)2+2
         log_k -148.5015
-	-delta_H 801.282 kJ/mol # Calculated enthalpy of reaction CaZrO3
-#	Enthalpy of formation:	-650.345 kcal/mol
+          -delta_H 801.282 kJ/mol # Calculated enthalpy of reaction CaZrO3
+#         Enthalpy of formation:        -650.345 kcal/mol
         -analytic -7.7908e+1 -1.4388e-2 -3.9635e+4 2.6932e+1 -6.7303e+2
 #       -Range:  0-200
 
 Cadmoselite
         CdSe = Cd+2 + Se-2
         log_k -33.8428
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Cadmoselite
-#	Enthalpy of formation:	-34.6 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Cadmoselite
+#         Enthalpy of formation:        -34.6 kcal/mol
         -analytic -5.3432e+1 -1.3973e-2 -5.8989e+3 1.7591e+1 -9.2031e+1
 #       -Range:  0-300
 
 Calcite
         CaCO3 + H+ = Ca+2 + HCO3-
         log_k 1.8487
-	-delta_H -25.7149 kJ/mol # Calculated enthalpy of reaction Calcite
-#	Enthalpy of formation:	-288.552 kcal/mol
+          -delta_H -25.7149 kJ/mol # Calculated enthalpy of reaction Calcite
+#         Enthalpy of formation:        -288.552 kcal/mol
         -analytic -1.4978e+2 -4.837e-2 4.8974e+3 6.0458e+1 7.6464e+1
 #       -Range:  0-300
 
 Calomel
         Hg2Cl2 = Hg2+2 + 2 Cl-
         log_k -17.8241
-	-delta_H 98.0267 kJ/mol # Calculated enthalpy of reaction Calomel
-#	Enthalpy of formation:	-265.37 kJ/mol
+          -delta_H 98.0267 kJ/mol # Calculated enthalpy of reaction Calomel
+#         Enthalpy of formation:        -265.37 kJ/mol
         -analytic -4.8868e+1 -2.554e-2 -2.8439e+3 1.9475e+1 -4.8277e+1
 #       -Range:  0-200
 
 Carnallite
         KMgCl3:6H2O = K+ + Mg+2 + 3 Cl- + 6 H2O
         log_k 4.2721
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Carnallite
-#	Enthalpy of formation:	0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Carnallite
+#         Enthalpy of formation:        0 kcal/mol
 
 Carnotite
         K2(UO2)2(VO4)2 = 2 K+ + 2 UO2+2 + 2 VO4-3
         log_k -56.3811
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Carnotite
-#	Enthalpy of formation:	-1173.9 kJ/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Carnotite
+#         Enthalpy of formation:        -1173.9 kJ/mol
 
 Cassiterite
         SnO2 + 2 H+ = 0.5 O2 + H2O + Sn+2
         log_k -46.1203
-	-delta_H 280.048 kJ/mol # Calculated enthalpy of reaction Cassiterite
-#	Enthalpy of formation:	-138.8 kcal/mol
+          -delta_H 280.048 kJ/mol # Calculated enthalpy of reaction Cassiterite
+#         Enthalpy of formation:        -138.8 kcal/mol
         -analytic -8.9264e+1 -1.5743e-2 -1.1497e+4 3.4917e+1 -1.7937e+2
 #       -Range:  0-300
 
 Cattierite
         CoS2 = Co+2 + S2-2
         log_k -29.9067
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Cattierite
-#	Enthalpy of formation:	-36.589 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Cattierite
+#         Enthalpy of formation:        -36.589 kcal/mol
         -analytic -2.197e+2 -7.8585e-2 -1.9592e+3 8.8809e+1 -3.0507e+1
 #       -Range:  0-300
 
 Cd
        Cd + 2 H+ + 0.5 O2 = Cd+2 + H2O
         log_k 56.6062
-	-delta_H -355.669 kJ/mol # Calculated enthalpy of reaction Cd
-#	Enthalpy of formation:	0 kJ/mol
+          -delta_H -355.669 kJ/mol # Calculated enthalpy of reaction Cd
+#         Enthalpy of formation:        0 kJ/mol
         -analytic -7.2027e+1 -2.025e-2 2.0474e+4 2.6814e+1 -3.2348e+4
 #       -Range:  0-300
 
 Cd(BO2)2
        Cd(BO2)2 + 2 H+ + 2 H2O = Cd+2 + 2 B(OH)3
         log_k 9.8299
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Cd(BO2)2
-#	Enthalpy of formation:	0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Cd(BO2)2
+#         Enthalpy of formation:        0 kcal/mol
 
 Cd(IO3)2
        Cd(IO3)2 = Cd+2 + 2 IO3-
         log_k -7.5848
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Cd(IO3)2
-#	Enthalpy of formation:	0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Cd(IO3)2
+#         Enthalpy of formation:        0 kcal/mol
 
 Cd(OH)2
        Cd(OH)2 + 2 H+ = Cd+2 + 2 H2O
         log_k 13.7382
-	-delta_H -87.0244 kJ/mol # Calculated enthalpy of reaction Cd(OH)2
-#	Enthalpy of formation:	-560.55 kJ/mol
+          -delta_H -87.0244 kJ/mol # Calculated enthalpy of reaction Cd(OH)2
+#         Enthalpy of formation:        -560.55 kJ/mol
         -analytic -7.7001e+1 -6.9251e-3 7.4684e+3 2.738e+1 1.2685e+2
 #       -Range:  0-200
 
 Cd(OH)Cl
        Cd(OH)Cl + H+ = Cd+2 + Cl- + H2O
         log_k 3.5435
-	-delta_H -30.3888 kJ/mol # Calculated enthalpy of reaction Cd(OH)Cl
-#	Enthalpy of formation:	-498.427 kJ/mol
+          -delta_H -30.3888 kJ/mol # Calculated enthalpy of reaction Cd(OH)Cl
+#         Enthalpy of formation:        -498.427 kJ/mol
         -analytic -4.5477e+1 -1.5809e-2 2.5333e+3 1.8279e+1 4.3035e+1
 #       -Range:  0-200
 
 Cd3(AsO4)2
        Cd3(AsO4)2 + 4 H+ = 2 H2AsO4- + 3 Cd+2
         log_k 4.0625
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Cd3(AsO4)2
-#	Enthalpy of formation:	0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Cd3(AsO4)2
+#         Enthalpy of formation:        0 kcal/mol
 
 Cd3(PO4)2
        Cd3(PO4)2 + 2 H+ = 2 HPO4-2 + 3 Cd+2
         log_k -7.8943
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Cd3(PO4)2
-#	Enthalpy of formation:	0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Cd3(PO4)2
+#         Enthalpy of formation:        0 kcal/mol
 
 Cd3(SO4)(OH)4
        Cd3(SO4)(OH)4 + 4 H+ = SO4-2 + 3 Cd+2 + 4 H2O
         log_k 22.5735
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Cd3(SO4)(OH)4
-#	Enthalpy of formation:	0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Cd3(SO4)(OH)4
+#         Enthalpy of formation:        0 kcal/mol
 
 Cd3(SO4)2(OH)2
        Cd3(SO4)2(OH)2 + 2 H+ = 2 H2O + 2 SO4-2 + 3 Cd+2
         log_k 6.718
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Cd3(SO4)2(OH)2
-#	Enthalpy of formation:	0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Cd3(SO4)2(OH)2
+#         Enthalpy of formation:        0 kcal/mol
 
 CdBr2
        CdBr2 = Cd+2 + 2 Br-
         log_k -1.847
-	-delta_H -2.67548 kJ/mol # Calculated enthalpy of reaction CdBr2
-#	Enthalpy of formation:	-316.229 kJ/mol
+          -delta_H -2.67548 kJ/mol # Calculated enthalpy of reaction CdBr2
+#         Enthalpy of formation:        -316.229 kJ/mol
         -analytic 1.3056e+0 -2.0628e-2 -1.3318e+3 3.0126e+0 -2.2616e+1
 #       -Range:  0-200
 
 CdBr2:4H2O
        CdBr2:4H2O = Cd+2 + 2 Br- + 4 H2O
         log_k -2.3378
-	-delta_H 30.2812 kJ/mol # Calculated enthalpy of reaction CdBr2:4H2O
-#	Enthalpy of formation:	-1492.54 kJ/mol
+          -delta_H 30.2812 kJ/mol # Calculated enthalpy of reaction CdBr2:4H2O
+#         Enthalpy of formation:        -1492.54 kJ/mol
         -analytic -1.0038e+2 -2.1045e-2 1.6896e+3 3.9864e+1 2.8726e+1
 #       -Range:  0-200
 
 CdCl2
        CdCl2 = Cd+2 + 2 Cl-
         log_k -0.6474
-	-delta_H -18.5391 kJ/mol # Calculated enthalpy of reaction CdCl2
-#	Enthalpy of formation:	-391.518 kJ/mol
+          -delta_H -18.5391 kJ/mol # Calculated enthalpy of reaction CdCl2
+#         Enthalpy of formation:        -391.518 kJ/mol
         -analytic -1.523e+1 -2.4574e-2 -8.1017e+1 8.9599e+0 -1.3702e+0
 #       -Range:  0-200
 
 CdCl2(NH3)2
        CdCl2(NH3)2 = Cd+2 + 2 Cl- + 2 NH3
         log_k -8.7864
-	-delta_H 63.534 kJ/mol # Calculated enthalpy of reaction CdCl2(NH3)2
-#	Enthalpy of formation:	-636.265 kJ/mol
+          -delta_H 63.534 kJ/mol # Calculated enthalpy of reaction CdCl2(NH3)2
+#         Enthalpy of formation:        -636.265 kJ/mol
         -analytic -5.5283e+1 -2.1791e-2 -2.115e+3 2.4279e+1 -3.5896e+1
 #       -Range:  0-200
 
 CdCl2(NH3)4
        CdCl2(NH3)4 = Cd+2 + 2 Cl- + 4 NH3
         log_k -6.8044
-	-delta_H 81.7931 kJ/mol # Calculated enthalpy of reaction CdCl2(NH3)4
-#	Enthalpy of formation:	-817.198 kJ/mol
+          -delta_H 81.7931 kJ/mol # Calculated enthalpy of reaction CdCl2(NH3)4
+#         Enthalpy of formation:        -817.198 kJ/mol
         -analytic -9.5682e+1 -1.8853e-2 -8.3875e+2 3.9322e+1 -1.421e+1
 #       -Range:  0-200
 
 CdCl2(NH3)6
        CdCl2(NH3)6 = Cd+2 + 2 Cl- + 6 NH3
         log_k -4.7524
-	-delta_H 97.2971 kJ/mol # Calculated enthalpy of reaction CdCl2(NH3)6
-#	Enthalpy of formation:	-995.376 kJ/mol
+          -delta_H 97.2971 kJ/mol # Calculated enthalpy of reaction CdCl2(NH3)6
+#         Enthalpy of formation:        -995.376 kJ/mol
         -analytic -1.3662e+2 -1.5941e-2 5.8572e+2 5.4415e+1 9.9937e+0
 #       -Range:  0-200
 
 CdCl2:H2O
        CdCl2:H2O = Cd+2 + H2O + 2 Cl-
         log_k -1.6747
-	-delta_H -7.44943 kJ/mol # Calculated enthalpy of reaction CdCl2:H2O
-#	Enthalpy of formation:	-688.446 kJ/mol
+          -delta_H -7.44943 kJ/mol # Calculated enthalpy of reaction CdCl2:H2O
+#         Enthalpy of formation:        -688.446 kJ/mol
         -analytic -4.1097e+1 -2.4685e-2 5.2687e+2 1.8188e+1 8.9615e+0
 #       -Range:  0-200
 
 CdCr2O4
        CdCr2O4 + 8 H+ = Cd+2 + 2 Cr+3 + 4 H2O
         log_k 14.9969
-	-delta_H -255.676 kJ/mol # Calculated enthalpy of reaction CdCr2O4
-#	Enthalpy of formation:	-344.3 kcal/mol
+          -delta_H -255.676 kJ/mol # Calculated enthalpy of reaction CdCr2O4
+#         Enthalpy of formation:        -344.3 kcal/mol
         -analytic -1.7446e+2 -9.1086e-3 1.9223e+4 5.1605e+1 3.265e+2
 #       -Range:  0-200
 
 CdF2
        CdF2 = Cd+2 + 2 F-
         log_k -1.1464
-	-delta_H -46.064 kJ/mol # Calculated enthalpy of reaction CdF2
-#	Enthalpy of formation:	-700.529 kJ/mol
+          -delta_H -46.064 kJ/mol # Calculated enthalpy of reaction CdF2
+#         Enthalpy of formation:        -700.529 kJ/mol
         -analytic -3.0654e+1 -2.479e-2 1.7893e+3 1.2482e+1 3.0395e+1
 #       -Range:  0-200
 
 CdI2
        CdI2 = Cd+2 + 2 I-
         log_k -3.4825
-	-delta_H 13.7164 kJ/mol # Calculated enthalpy of reaction CdI2
-#	Enthalpy of formation:	-203.419 kJ/mol
+          -delta_H 13.7164 kJ/mol # Calculated enthalpy of reaction CdI2
+#         Enthalpy of formation:        -203.419 kJ/mol
         -analytic -1.5446e+1 -2.4758e-2 -1.6422e+3 1.0041e+1 -2.7882e+1
 #       -Range:  0-200
 
 CdS
        CdS + H+ = Cd+2 + HS-
         log_k -15.9095
-	-delta_H 70.1448 kJ/mol # Calculated enthalpy of reaction CdS
-#	Enthalpy of formation:	-162.151 kJ/mol
+          -delta_H 70.1448 kJ/mol # Calculated enthalpy of reaction CdS
+#         Enthalpy of formation:        -162.151 kJ/mol
         -analytic -2.9492e+1 -1.5181e-2 -3.4695e+3 1.2019e+1 -5.8907e+1
 #       -Range:  0-200
 
 CdSO4
        CdSO4 = Cd+2 + SO4-2
         log_k -0.1061
-	-delta_H -52.1304 kJ/mol # Calculated enthalpy of reaction CdSO4
-#	Enthalpy of formation:	-933.369 kJ/mol
+          -delta_H -52.1304 kJ/mol # Calculated enthalpy of reaction CdSO4
+#         Enthalpy of formation:        -933.369 kJ/mol
         -analytic 7.7104e+0 -1.7161e-2 8.7067e+2 -2.2763e+0 1.4783e+1
 #       -Range:  0-200
 
 CdSO4:2.667H2O
        CdSO4:2.667H2O = Cd+2 + SO4-2 + 2.667 H2O
         log_k -1.8015
-	-delta_H -18.5302 kJ/mol # Calculated enthalpy of reaction CdSO4:2.667H2O
-#	Enthalpy of formation:	-1729.3 kJ/mol
+          -delta_H -18.5302 kJ/mol # Calculated enthalpy of reaction CdSO4:2.667H2O
+#         Enthalpy of formation:        -1729.3 kJ/mol
         -analytic -5.0331e+1 -1.4983e-2 2.0271e+3 1.8665e+1 3.444e+1
 #       -Range:  0-200
 
 CdSO4:H2O
        CdSO4:H2O = Cd+2 + H2O + SO4-2
         log_k -1.6529
-	-delta_H -31.6537 kJ/mol # Calculated enthalpy of reaction CdSO4:H2O
-#	Enthalpy of formation:	-1239.68 kJ/mol
+          -delta_H -31.6537 kJ/mol # Calculated enthalpy of reaction CdSO4:H2O
+#         Enthalpy of formation:        -1239.68 kJ/mol
         -analytic -1.7142e+1 -1.7295e-2 9.9184e+2 6.9943e+0 1.6849e+1
 #       -Range:  0-200
 
 CdSeO3
        CdSeO3 = Cd+2 + SeO3-2
         log_k -8.8086
-	-delta_H -9.92156 kJ/mol # Calculated enthalpy of reaction CdSeO3
-#	Enthalpy of formation:	-575.169 kJ/mol
+          -delta_H -9.92156 kJ/mol # Calculated enthalpy of reaction CdSeO3
+#         Enthalpy of formation:        -575.169 kJ/mol
         -analytic 7.1762e+0 -1.8892e-2 -1.468e+3 -2.1984e+0 -2.4932e+1
 #       -Range:  0-200
 
 CdSeO4
        CdSeO4 = Cd+2 + SeO4-2
         log_k -2.2132
-	-delta_H -41.9836 kJ/mol # Calculated enthalpy of reaction CdSeO4
-#	Enthalpy of formation:	-633.063 kJ/mol
+          -delta_H -41.9836 kJ/mol # Calculated enthalpy of reaction CdSeO4
+#         Enthalpy of formation:        -633.063 kJ/mol
         -analytic -4.9901e+0 -1.9755e-2 7.3162e+2 2.5063e+0 1.2426e+1
 #       -Range:  0-200
 
 CdSiO3
        CdSiO3 + 2 H+ = Cd+2 + H2O + SiO2
         log_k 7.5136
-	-delta_H -50.3427 kJ/mol # Calculated enthalpy of reaction CdSiO3
-#	Enthalpy of formation:	-1189.09 kJ/mol
+          -delta_H -50.3427 kJ/mol # Calculated enthalpy of reaction CdSiO3
+#         Enthalpy of formation:        -1189.09 kJ/mol
         -analytic 2.6419e+2 6.2488e-2 -5.3518e+3 -1.0401e+2 -9.0973e+1
 #       -Range:  0-200
 
 Ce
        Ce + 3 H+ + 0.75 O2 = Ce+3 + 1.5 H2O
         log_k 182.9563
-	-delta_H -1120.06 kJ/mol # Calculated enthalpy of reaction Ce
-#	Enthalpy of formation:	0 kJ/mol
+          -delta_H -1120.06 kJ/mol # Calculated enthalpy of reaction Ce
+#         Enthalpy of formation:        0 kJ/mol
         -analytic -5.1017e+1 -2.6149e-2 5.8511e+4 1.8382e+1 9.1302e+2
 #       -Range:  0-300
 
 Ce(OH)3
        Ce(OH)3 + 3 H+ = Ce+3 + 3 H2O
         log_k 19.8852
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Ce(OH)3
-#	Enthalpy of formation:	0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Ce(OH)3
+#         Enthalpy of formation:        0 kcal/mol
 
 Ce(OH)3(am)
        Ce(OH)3 + 3 H+ = Ce+3 + 3 H2O
         log_k 21.1852
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Ce(OH)3(am)
-#	Enthalpy of formation:	0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Ce(OH)3(am)
+#         Enthalpy of formation:        0 kcal/mol
 
 Ce2(CO3)3:8H2O
        Ce2(CO3)3:8H2O + 3 H+ = 2 Ce+3 + 3 HCO3- + 8 H2O
         log_k -4.1136
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Ce2(CO3)3:8H2O
-#	Enthalpy of formation:	0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Ce2(CO3)3:8H2O
+#         Enthalpy of formation:        0 kcal/mol
 
 Ce2O3
        Ce2O3 + 6 H+ = 2 Ce+3 + 3 H2O
         log_k 62.3
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Ce2O3
-#	Enthalpy of formation:	0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Ce2O3
+#         Enthalpy of formation:        0 kcal/mol
 
 Ce3(PO4)4
        Ce3(PO4)4 + 4 H+ = 3 Ce+4 + 4 HPO4-2
         log_k -40.8127
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Ce3(PO4)4
-#	Enthalpy of formation:	0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Ce3(PO4)4
+#         Enthalpy of formation:        0 kcal/mol
 
 CeF3:.5H2O
        CeF3:.5H2O = 0.5 H2O + Ce+3 + 3 F-
         log_k -18.8
-	-delta_H 0 # Not possible to calculate enthalpy of reaction CeF3:.5H2O
-#	Enthalpy of formation:	0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction CeF3:.5H2O
+#         Enthalpy of formation:        0 kcal/mol
 
 CeO2
        CeO2 + 4 H+ = Ce+4 + 2 H2O
         log_k -8.16
-	-delta_H 0 # Not possible to calculate enthalpy of reaction CeO2
-#	Enthalpy of formation:	0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction CeO2
+#         Enthalpy of formation:        0 kcal/mol
 
 CePO4:10H2O
        CePO4:10H2O + H+ = Ce+3 + HPO4-2 + 10 H2O
         log_k -12.2782
-	-delta_H 0 # Not possible to calculate enthalpy of reaction CePO4:10H2O
-#	Enthalpy of formation:	0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction CePO4:10H2O
+#         Enthalpy of formation:        0 kcal/mol
 
 Celadonite
         KMgAlSi4O10(OH)2 + 6 H+ = Al+3 + K+ + Mg+2 + 4 H2O + 4 SiO2
         log_k 7.4575
-	-delta_H -74.3957 kJ/mol # Calculated enthalpy of reaction Celadonite
-#	Enthalpy of formation:	-1394.9 kcal/mol
+          -delta_H -74.3957 kJ/mol # Calculated enthalpy of reaction Celadonite
+#         Enthalpy of formation:        -1394.9 kcal/mol
         -analytic -3.3097e+1 1.7989e-2 1.8919e+4 -2.1219e+0 -2.0588e+6
 #       -Range:  0-300
 
 Celestite
         SrSO4 = SO4-2 + Sr+2
         log_k -5.6771
-	-delta_H -7.40568 kJ/mol # Calculated enthalpy of reaction Celestite
-#	Enthalpy of formation:	-347.3 kcal/mol
+          -delta_H -7.40568 kJ/mol # Calculated enthalpy of reaction Celestite
+#         Enthalpy of formation:        -347.3 kcal/mol
         -analytic -1.9063e+2 -7.4552e-2 3.905e+3 7.8416e+1 6.0991e+1
 #       -Range:  0-300
 
 Cerussite
         PbCO3 + H+ = HCO3- + Pb+2
         log_k -3.2091
-	-delta_H 13.8992 kJ/mol # Calculated enthalpy of reaction Cerussite
-#	Enthalpy of formation:	-168 kcal/mol
+          -delta_H 13.8992 kJ/mol # Calculated enthalpy of reaction Cerussite
+#         Enthalpy of formation:        -168 kcal/mol
         -analytic -1.2887e+2 -4.4372e-2 2.2336e+3 5.3091e+1 3.4891e+1
 #       -Range:  0-300
 
 Chalcanthite
         CuSO4:5H2O = Cu+2 + SO4-2 + 5 H2O
         log_k -2.6215
-	-delta_H 6.57556 kJ/mol # Calculated enthalpy of reaction Chalcanthite
-#	Enthalpy of formation:	-2279.68 kJ/mol
+          -delta_H 6.57556 kJ/mol # Calculated enthalpy of reaction Chalcanthite
+#         Enthalpy of formation:        -2279.68 kJ/mol
         -analytic -1.1262e+2 -1.5544e-2 3.6176e+3 4.142e+1 6.1471e+1
 #       -Range:  0-200
 
 Chalcedony
         SiO2 = SiO2
         log_k -3.7281
-	-delta_H 31.4093 kJ/mol # Calculated enthalpy of reaction Chalcedony
-#	Enthalpy of formation:	-217.282 kcal/mol
+          -delta_H 31.4093 kJ/mol # Calculated enthalpy of reaction Chalcedony
+#         Enthalpy of formation:        -217.282 kcal/mol
         -analytic -9.0068e+0 9.3241e-3 4.0535e+3 -1.083e+0 -7.5077e+5
 #       -Range:  0-300
 
 Chalcocite
         Cu2S + H+ = HS- + 2 Cu+
         log_k -34.7342
-	-delta_H 206.748 kJ/mol # Calculated enthalpy of reaction Chalcocite
-#	Enthalpy of formation:	-19 kcal/mol
+          -delta_H 206.748 kJ/mol # Calculated enthalpy of reaction Chalcocite
+#         Enthalpy of formation:        -19 kcal/mol
         -analytic -1.3703e+2 -4.0727e-2 -7.1694e+3 5.5963e+1 -1.1183e+2
 #       -Range:  0-300
 
 Chalcocyanite
         CuSO4 = Cu+2 + SO4-2
         log_k 2.9239
-	-delta_H -72.5128 kJ/mol # Calculated enthalpy of reaction Chalcocyanite
-#	Enthalpy of formation:	-771.4 kJ/mol
+          -delta_H -72.5128 kJ/mol # Calculated enthalpy of reaction Chalcocyanite
+#         Enthalpy of formation:        -771.4 kJ/mol
         -analytic 5.8173e+0 -1.6933e-2 2.0097e+3 -1.8583e+0 3.4126e+1
 #       -Range:  0-200
 
 Chalcopyrite
         CuFeS2 + 2 H+ = Cu+2 + Fe+2 + 2 HS-
         log_k -32.5638
-	-delta_H 127.206 kJ/mol # Calculated enthalpy of reaction Chalcopyrite
-#	Enthalpy of formation:	-44.453 kcal/mol
+          -delta_H 127.206 kJ/mol # Calculated enthalpy of reaction Chalcopyrite
+#         Enthalpy of formation:        -44.453 kcal/mol
         -analytic -3.1575e+2 -9.8947e-2 8.34e+2 1.2522e+2 1.3106e+1
 #       -Range:  0-300
 
 Chamosite-7A
         Fe2Al2SiO5(OH)4 + 10 H+ = SiO2 + 2 Al+3 + 2 Fe+2 + 7 H2O
         log_k 32.8416
-	-delta_H -364.213 kJ/mol # Calculated enthalpy of reaction Chamosite-7A
-#	Enthalpy of formation:	-902.407 kcal/mol
+          -delta_H -364.213 kJ/mol # Calculated enthalpy of reaction Chamosite-7A
+#         Enthalpy of formation:        -902.407 kcal/mol
         -analytic -2.5581e+2 -7.089e-2 2.4619e+4 9.1789e+1 3.8424e+2
 #       -Range:  0-300
 
 Chlorargyrite
         AgCl = Ag+ + Cl-
         log_k -9.7453
-	-delta_H 65.739 kJ/mol # Calculated enthalpy of reaction Chlorargyrite
-#	Enthalpy of formation:	-30.37 kcal/mol
+          -delta_H 65.739 kJ/mol # Calculated enthalpy of reaction Chlorargyrite
+#         Enthalpy of formation:        -30.37 kcal/mol
         -analytic -9.6834e+1 -3.4624e-2 -1.182e+3 4.0962e+1 -1.8415e+1
 #       -Range:  0-300
 
 Chloromagnesite
         MgCl2 = Mg+2 + 2 Cl-
         log_k 21.8604
-	-delta_H -158.802 kJ/mol # Calculated enthalpy of reaction Chloromagnesite
-#	Enthalpy of formation:	-641.317 kJ/mol
+          -delta_H -158.802 kJ/mol # Calculated enthalpy of reaction Chloromagnesite
+#         Enthalpy of formation:        -641.317 kJ/mol
         -analytic -2.364e+2 -8.2017e-2 1.348e+4 9.5963e+1 2.1042e+2
 #       -Range:  0-300
 
 Chromite
         FeCr2O4 + 8 H+ = Fe+2 + 2 Cr+3 + 4 H2O
         log_k 15.1685
-	-delta_H -267.755 kJ/mol # Calculated enthalpy of reaction Chromite
-#	Enthalpy of formation:	-1444.83 kJ/mol
+          -delta_H -267.755 kJ/mol # Calculated enthalpy of reaction Chromite
+#         Enthalpy of formation:        -1444.83 kJ/mol
         -analytic -1.906e+2 -2.5695e-2 1.9465e+4 5.9865e+1 3.0379e+2
 #       -Range:  0-300
 
 Chrysocolla
         CuSiH4O5 + 2 H+ = Cu+2 + SiO2 + 3 H2O
         log_k 6.2142
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Chrysocolla
-#	Enthalpy of formation:	0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Chrysocolla
+#         Enthalpy of formation:        0 kcal/mol
 
 Chrysotile
         Mg3Si2O5(OH)4 + 6 H+ = 2 SiO2 + 3 Mg+2 + 5 H2O
         log_k 31.1254
-	-delta_H -218.041 kJ/mol # Calculated enthalpy of reaction Chrysotile
-#	Enthalpy of formation:	-1043.12 kcal/mol
+          -delta_H -218.041 kJ/mol # Calculated enthalpy of reaction Chrysotile
+#         Enthalpy of formation:        -1043.12 kcal/mol
         -analytic -9.2462e+1 -1.1359e-2 1.8312e+4 2.9289e+1 -6.2342e+5
 #       -Range:  0-300
 
 Cinnabar
         HgS + H+ = HS- + Hg+2
         log_k -38.9666
-	-delta_H 207.401 kJ/mol # Calculated enthalpy of reaction Cinnabar
-#	Enthalpy of formation:	-12.75 kcal/mol
+          -delta_H 207.401 kJ/mol # Calculated enthalpy of reaction Cinnabar
+#         Enthalpy of formation:        -12.75 kcal/mol
         -analytic -1.5413e+2 -4.6846e-2 -6.9806e+3 6.1639e+1 -1.0888e+2
 #       -Range:  0-300
 
 Claudetite
         As2O3 + 3 H2O = 2 H+ + 2 H2AsO3-
         log_k -19.7647
-	-delta_H 82.3699 kJ/mol # Calculated enthalpy of reaction Claudetite
-#	Enthalpy of formation:	-654.444 kJ/mol
+          -delta_H 82.3699 kJ/mol # Calculated enthalpy of reaction Claudetite
+#         Enthalpy of formation:        -654.444 kJ/mol
         -analytic -1.4164e+2 -6.3704e-2 -2.1679e+3 5.9856e+1 -3.3787e+1
 #       -Range:  0-300
 
 Clausthalite
         PbSe = Pb+2 + Se-2
         log_k -36.2531
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Clausthalite
-#	Enthalpy of formation:	-102.9 kJ/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Clausthalite
+#         Enthalpy of formation:        -102.9 kJ/mol
         -analytic -2.6473e+1 -1.0666e-2 -8.554e+3 8.9226e+0 -1.3347e+2
 #       -Range:  0-300
 
 Clinochalcomenite
         CuSeO3:2H2O = Cu+2 + SeO3-2 + 2 H2O
         log_k -6.7873
-	-delta_H -31.6645 kJ/mol # Calculated enthalpy of reaction Clinochalcomenite
-#	Enthalpy of formation:	-235.066 kcal/mol
+          -delta_H -31.6645 kJ/mol # Calculated enthalpy of reaction Clinochalcomenite
+#         Enthalpy of formation:        -235.066 kcal/mol
         -analytic -4.6465e+1 -1.8071e-2 2.0307e+3 1.5455e+1 3.4499e+1
 #       -Range:  0-200
 
 Clinochlore-14A
         Mg5Al2Si3O10(OH)8 + 16 H+ = 2 Al+3 + 3 SiO2 + 5 Mg+2 + 12 H2O
         log_k 67.2391
-	-delta_H -612.379 kJ/mol # Calculated enthalpy of reaction Clinochlore-14A
-#	Enthalpy of formation:	-2116.96 kcal/mol
+          -delta_H -612.379 kJ/mol # Calculated enthalpy of reaction Clinochlore-14A
+#         Enthalpy of formation:        -2116.96 kcal/mol
         -analytic -2.0441e+2 -6.2268e-2 3.5388e+4 6.9239e+1 5.5225e+2
 #       -Range:  0-300
 
 Clinochlore-7A
         Mg5Al2Si3O10(OH)8 + 16 H+ = 2 Al+3 + 3 SiO2 + 5 Mg+2 + 12 H2O
         log_k 70.6124
-	-delta_H -628.14 kJ/mol # Calculated enthalpy of reaction Clinochlore-7A
-#	Enthalpy of formation:	-2113.2 kcal/mol
+          -delta_H -628.14 kJ/mol # Calculated enthalpy of reaction Clinochlore-7A
+#         Enthalpy of formation:        -2113.2 kcal/mol
         -analytic -2.1644e+2 -6.4187e-2 3.6548e+4 7.4123e+1 5.7037e+2
 #       -Range:  0-300
 
@@ -11326,54 +11326,54 @@ Clinoptilolite
 #        Na.954K.543Ca.761Mg.124Sr.036Ba.062Mn.002Al3.45F +13.8680 H+  =  + 0.0020 Mn++ + 0.0170 Fe+++ + 0.0360 Sr++ + 0.0620 Ba++ + 0.1240 Mg++ + 0.5430 K+ + 0.7610 Ca++ + 0.9540 Na+ + 3.4500 Al+++ + 14.5330 SiO2 17.8560 H2O
          Na.954K.543Ca.761Mg.124Sr.036Ba.062Mn.002Al3.45Fe.017Si14.533O46.922H21.844 + 13.868 H+ = 0.002 Mn+2 + 0.017 Fe+3 + 0.036 Sr+2 + 0.062 Ba+2 + 0.124 Mg+2 + 0.543 K+ + 0.761 Ca+2 + 0.954 Na+ + 3.45 Al+3 + 14.533 SiO2 + 17.856 H2O
         log_k -9.7861
-	-delta_H -20.8784 kJ/mol # Calculated enthalpy of reaction Clinoptilolite
-#	Enthalpy of formation:	-20587.8 kJ/mol
+          -delta_H -20.8784 kJ/mol # Calculated enthalpy of reaction Clinoptilolite
+#         Enthalpy of formation:        -20587.8 kJ/mol
         -analytic -1.3213e+0 6.496e-2 5.063e+4 -4.612e+1 -7.4699e+6
 #       -Range:  0-300
 
 Clinoptilolite-Ca
         Ca1.7335Al3.45Fe.017Si14.533O36:10.922H2O + 13.868 H+ = 0.017 Fe+3 + 1.7335 Ca+2 + 3.45 Al+3 + 14.533 SiO2 + 17.856 H2O
         log_k -7.0095
-	-delta_H -74.6745 kJ/mol # Calculated enthalpy of reaction Clinoptilolite-Ca
-#	Enthalpy of formation:	-4919.84 kcal/mol
+          -delta_H -74.6745 kJ/mol # Calculated enthalpy of reaction Clinoptilolite-Ca
+#         Enthalpy of formation:        -4919.84 kcal/mol
         -analytic -4.482e+1 5.3696e-2 5.4878e+4 -3.1459e+1 -7.5491e+6
 #       -Range:  0-300
 
 Clinoptilolite-Cs
         Cs3.467Al3.45Fe.017Si14.533O36:10.922H2O + 13.868 H+ = 0.017 Fe+3 + 3.45 Al+3 + 3.467 Cs+ + 14.533 SiO2 + 17.856 H2O
         log_k -13.0578
-	-delta_H 96.9005 kJ/mol # Calculated enthalpy of reaction Clinoptilolite-Cs
-#	Enthalpy of formation:	-4949.65 kcal/mol
+          -delta_H 96.9005 kJ/mol # Calculated enthalpy of reaction Clinoptilolite-Cs
+#         Enthalpy of formation:        -4949.65 kcal/mol
         -analytic -8.4746e+0 7.1997e-2 4.9675e+4 -4.1406e+1 -8.0632e+6
 #       -Range:  0-300
 
 Clinoptilolite-K
         K3.467Al3.45Fe.017Si14.533O36:10.922H2O + 13.868 H+ = 0.017 Fe+3 + 3.45 Al+3 + 3.467 K+ + 14.533 SiO2 + 17.856 H2O
         log_k -10.9485
-	-delta_H 67.4862 kJ/mol # Calculated enthalpy of reaction Clinoptilolite-K
-#	Enthalpy of formation:	-4937.77 kcal/mol
+          -delta_H 67.4862 kJ/mol # Calculated enthalpy of reaction Clinoptilolite-K
+#         Enthalpy of formation:        -4937.77 kcal/mol
         -analytic 1.1697e+1 6.948e-2 4.7718e+4 -4.7442e+1 -7.6907e+6
 #       -Range:  0-300
 
 Clinoptilolite-NH4
         (NH4)3.467Al3.45Fe.017Si14.533O36:10.922H2O + 10.401 H+ = 0.017 Fe+3 + 3.45 Al+3 + 3.467 NH3 + 14.533 SiO2 + 17.856 H2O
         log_k -42.4791
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Clinoptilolite-NH4
-#	Enthalpy of formation:	0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Clinoptilolite-NH4
+#         Enthalpy of formation:        0 kcal/mol
 
 Clinoptilolite-Na
         Na3.467Al3.45Fe.017Si14.533O36:10.922H2O + 13.868 H+ = 0.017 Fe+3 + 3.45 Al+3 + 3.467 Na+ + 14.533 SiO2 + 17.856 H2O
         log_k -7.1363
-	-delta_H 2.32824 kJ/mol # Calculated enthalpy of reaction Clinoptilolite-Na
-#	Enthalpy of formation:	-4912.36 kcal/mol
+          -delta_H 2.32824 kJ/mol # Calculated enthalpy of reaction Clinoptilolite-Na
+#         Enthalpy of formation:        -4912.36 kcal/mol
         -analytic -3.4572e+1 6.8377e-2 5.1962e+4 -3.3426e+1 -7.5586e+6
 #       -Range:  0-300
 
 Clinoptilolite-Sr
         Sr1.7335Al3.45Fe.017Si14.533O36:10.922H2O + 13.868 H+ = 0.017 Fe+3 + 1.7335 Sr+2 + 3.45 Al+3 + 14.533 SiO2 + 17.856 H2O
         log_k -7.1491
-	-delta_H -66.2129 kJ/mol # Calculated enthalpy of reaction Clinoptilolite-Sr
-#	Enthalpy of formation:	-4925.1 kcal/mol
+          -delta_H -66.2129 kJ/mol # Calculated enthalpy of reaction Clinoptilolite-Sr
+#         Enthalpy of formation:        -4925.1 kcal/mol
         -analytic 3.2274e+1 6.705e-2 5.088e+4 -5.9597e+1 -7.3876e+6
 #       -Range:  0-300
 
@@ -11381,54 +11381,54 @@ Clinoptilolite-dehy
 #        Sr.036Mg.124Ca.761Mn.002Ba.062K.543Na.954Al3.45F +13.8680 H+  =  + 0.0020 Mn++ + 0.0170 Fe+++ + 0.0360 Sr++ + 0.0620 Ba++ + 0.1240 Mg++ + 0.5430 K+ + 0.7610 Ca++ + 0.9540 Na+ + 3.4500 Al+++ + 6.9340 H2O 14.5330 SiO2
         Sr.036Mg.124Ca.761Mn.002Ba.062K.543Na.954Al3.45Fe.017Si14.533O36 + 13.868 H+ = 0.002 Mn+2 + 0.017 Fe+3 + 0.036 Sr+2 + 0.062 Ba+2 + 0.124 Mg+2 + 0.543 K+ + 0.761 Ca+2 + 0.954 Na+ + 3.45 Al+3 + 6.934 H2O + 14.533 SiO2
         log_k 25.849
-	-delta_H -276.592 kJ/mol # Calculated enthalpy of reaction Clinoptilolite-dehy
-#	Enthalpy of formation:	-17210.2 kJ/mol
+          -delta_H -276.592 kJ/mol # Calculated enthalpy of reaction Clinoptilolite-dehy
+#         Enthalpy of formation:        -17210.2 kJ/mol
         -analytic -2.0505e+2 6.0155e-2 8.2682e+4 1.5333e+1 -9.1369e+6
 #       -Range:  0-300
 
 Clinoptilolite-dehy-Ca
         Ca1.7335Al3.45Fe.017Si14.533O36 + 13.868 H+ = 0.017 Fe+3 + 1.7335 Ca+2 + 3.45 Al+3 + 6.934 H2O + 14.533 SiO2
         log_k 28.6255
-	-delta_H -329.278 kJ/mol # Calculated enthalpy of reaction Clinoptilolite-dehy-Ca
-#	Enthalpy of formation:	-4112.83 kcal/mol
+          -delta_H -329.278 kJ/mol # Calculated enthalpy of reaction Clinoptilolite-dehy-Ca
+#         Enthalpy of formation:        -4112.83 kcal/mol
         -analytic -1.2948e+2 6.5698e-2 8.0229e+4 -1.2812e+1 -8.832e+6
 #       -Range:  0-300
 
 Clinoptilolite-dehy-Cs
         Cs3.467Al3.45Fe.017Si14.533O36 + 13.868 H+ = 0.017 Fe+3 + 3.45 Al+3 + 3.467 Cs+ + 6.934 H2O + 14.533 SiO2
         log_k 22.5771
-	-delta_H -164.837 kJ/mol # Calculated enthalpy of reaction Clinoptilolite-dehy-Cs
-#	Enthalpy of formation:	-4140.93 kcal/mol
+          -delta_H -164.837 kJ/mol # Calculated enthalpy of reaction Clinoptilolite-dehy-Cs
+#         Enthalpy of formation:        -4140.93 kcal/mol
         -analytic -1.2852e+2 7.9047e-2 7.7262e+4 -1.0422e+1 -9.4504e+6
 #       -Range:  0-300
 
 Clinoptilolite-dehy-K
         K3.467Al3.45Fe.017Si14.533O36 + 13.868 H+ = 0.017 Fe+3 + 3.45 Al+3 + 3.467 K+ + 6.934 H2O + 14.533 SiO2
         log_k 24.6865
-	-delta_H -191.289 kJ/mol # Calculated enthalpy of reaction Clinoptilolite-dehy-K
-#	Enthalpy of formation:	-4129.76 kcal/mol
+          -delta_H -191.289 kJ/mol # Calculated enthalpy of reaction Clinoptilolite-dehy-K
+#         Enthalpy of formation:        -4129.76 kcal/mol
         -analytic -1.2241e+2 7.4761e-2 7.6067e+4 -1.1315e+1 -9.1389e+6
 #       -Range:  0-300
 
 Clinoptilolite-dehy-NH4
         (NH4)3.467Al3.45Fe.017Si14.533O36 + 10.401 H+ = 0.017 Fe+3 + 3.45 Al+3 + 3.467 NH3 + 6.934 H2O + 14.533 SiO2
         log_k -6.8441
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Clinoptilolite-dehy-NH4
-#	Enthalpy of formation:	0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Clinoptilolite-dehy-NH4
+#         Enthalpy of formation:        0 kcal/mol
 
 Clinoptilolite-dehy-Na
         Na3.467Al3.45Fe.017Si14.533O36 + 13.868 H+ = 0.017 Fe+3 + 3.45 Al+3 + 3.467 Na+ + 6.934 H2O + 14.533 SiO2
         log_k 28.4987
-	-delta_H -253.798 kJ/mol # Calculated enthalpy of reaction Clinoptilolite-dehy-Na
-#	Enthalpy of formation:	-4104.98 kcal/mol
+          -delta_H -253.798 kJ/mol # Calculated enthalpy of reaction Clinoptilolite-dehy-Na
+#         Enthalpy of formation:        -4104.98 kcal/mol
         -analytic -1.4386e+2 7.6846e-2 7.8723e+4 -5.9741e+0 -8.9159e+6
 #       -Range:  0-300
 
 Clinoptilolite-dehy-Sr
         Sr1.7335Al3.45Fe.017Si14.533O36 + 13.868 H+ = 0.017 Fe+3 + 1.7335 Sr+2 + 3.45 Al+3 + 6.934 H2O + 14.533 SiO2
         log_k 28.4859
-	-delta_H -321.553 kJ/mol # Calculated enthalpy of reaction Clinoptilolite-dehy-Sr
-#	Enthalpy of formation:	-4117.92 kcal/mol
+          -delta_H -321.553 kJ/mol # Calculated enthalpy of reaction Clinoptilolite-dehy-Sr
+#         Enthalpy of formation:        -4117.92 kcal/mol
         -analytic -1.841e+2 6.0457e-2 8.3626e+4 6.4304e+0 -9.0962e+6
 #       -Range:  0-300
 
@@ -11436,8 +11436,8 @@ Clinoptilolite-hy-Ca
 #        Ca1.7335Al3.45Fe.017Si14.533036 +13.8680 H+  =  + 0.0170 Fe+++ + 1.7335 Ca++ + 3.4500 Al+++ + 14.5330 SiO2 + 18.5790 H2O
         Ca1.7335Al3.45Fe.017Si14.533O36:11.645H2O + 13.868 H+ = 0.017 Fe+3 + 1.7335 Ca+2 + 3.45 Al+3 + 14.533 SiO2 + 18.579 H2O
         log_k -7.0108
-	-delta_H -65.4496 kJ/mol # Calculated enthalpy of reaction Clinoptilolite-hy-Ca
-#	Enthalpy of formation:	-4971.44 kcal/mol
+          -delta_H -65.4496 kJ/mol # Calculated enthalpy of reaction Clinoptilolite-hy-Ca
+#         Enthalpy of formation:        -4971.44 kcal/mol
         -analytic 8.6833e+1 7.152e-2 4.6854e+4 -7.8023e+1 -7.09e+6
 #       -Range:  0-300
 
@@ -11445,8 +11445,8 @@ Clinoptilolite-hy-Cs
 #        Cs3.467Al3.45Fe.017Si14.533036 +13.8680 H+  =  + 0.0170 Fe+++ + 3.4500 Al+++ + 3.4670 Cs+ + 13.1640 H2O + 14.5330 SiO2
         Cs3.467Al3.45Fe.017Si14.533O36:6.23H2O + 13.868 H+ = 0.017 Fe+3 + 3.45 Al+3 + 3.467 Cs+ + 13.164 H2O + 14.533 SiO2
         log_k -13.0621
-	-delta_H 44.6397 kJ/mol # Calculated enthalpy of reaction Clinoptilolite-hy-Cs
-#	Enthalpy of formation:	-4616.61 kcal/mol
+          -delta_H 44.6397 kJ/mol # Calculated enthalpy of reaction Clinoptilolite-hy-Cs
+#         Enthalpy of formation:        -4616.61 kcal/mol
         -analytic -2.3362e+1 7.4922e-2 5.4544e+4 -4.1092e+1 -8.3387e+6
 #       -Range:  0-300
 
@@ -11454,8 +11454,8 @@ Clinoptilolite-hy-K
 #        K3.467Al3.45Fe.017Si14.533036 +13.8680 H+  =  + 0.0170 Fe+++ + 3.4500 Al+++ + 3.4670 K+ + 14.4330 H2O + 14.5330 SiO2
         K3.467Al3.45Fe.017Si14.533O36:7.499H2O + 13.868 H+ = 0.017 Fe+3 + 3.45 Al+3 + 3.467 K+ + 14.433 H2O + 14.533 SiO2
         log_k -10.9523
-	-delta_H 29.5879 kJ/mol # Calculated enthalpy of reaction Clinoptilolite-hy-K
-#	Enthalpy of formation:	-4694.86 kcal/mol
+          -delta_H 29.5879 kJ/mol # Calculated enthalpy of reaction Clinoptilolite-hy-K
+#         Enthalpy of formation:        -4694.86 kcal/mol
         -analytic 1.6223e+1 7.3919e-2 5.0447e+4 -5.279e+1 -7.8484e+6
 #       -Range:  0-300
 
@@ -11463,8 +11463,8 @@ Clinoptilolite-hy-Na
 #        Na3.467Al3.45Fe.017Si14.533036 +13.8680 H+  =  + 0.0170 Fe+++ + 3.4500 Al+++ + 3.4670 Na+ + 14.5330 SiO2 + 17.8110 H2O
         Na3.467Al3.45Fe.017Si14.533O36:10.877H2O + 13.868 H+ = 0.017 Fe+3 + 3.45 Al+3 + 3.467 Na+ + 14.533 SiO2 + 17.811 H2O
         log_k -7.1384
-	-delta_H 1.88166 kJ/mol # Calculated enthalpy of reaction Clinoptilolite-hy-Na
-#	Enthalpy of formation:	-4909.18 kcal/mol
+          -delta_H 1.88166 kJ/mol # Calculated enthalpy of reaction Clinoptilolite-hy-Na
+#         Enthalpy of formation:        -4909.18 kcal/mol
         -analytic -8.4189e+0 7.2018e-2 5.0501e+4 -4.2851e+1 -7.4714e+6
 #       -Range:  0-300
 
@@ -11472,1248 +11472,1248 @@ Clinoptilolite-hy-Sr
 #        Sr1.7335Al3.45Fe.017Si14.533036 +13.8680 H+  =  + 0.0170 Fe+++ + 1.7335 Sr++ + 3.4500 Al+++ + 14.5330 SiO2 + 20.8270 H2O
         Sr1.7335Al3.45Fe.017Si14.533O36:13.893H2O + 13.868 H+ = 0.017 Fe+3 + 1.7335 Sr+2 + 3.45 Al+3 + 14.533 SiO2 + 20.827 H2O
         log_k -7.1498
-	-delta_H -31.6858 kJ/mol # Calculated enthalpy of reaction Clinoptilolite-hy-Sr
-#	Enthalpy of formation:	-5136.33 kcal/mol
+          -delta_H -31.6858 kJ/mol # Calculated enthalpy of reaction Clinoptilolite-hy-Sr
+#         Enthalpy of formation:        -5136.33 kcal/mol
         -analytic 1.0742e-1 5.9065e-2 4.9985e+4 -4.4648e+1 -7.3382e+6
 #       -Range:  0-300
 
 Clinozoisite
         Ca2Al3Si3O12(OH) + 13 H+ = 2 Ca+2 + 3 Al+3 + 3 SiO2 + 7 H2O
         log_k 43.2569
-	-delta_H -457.755 kJ/mol # Calculated enthalpy of reaction Clinozoisite
-#	Enthalpy of formation:	-1643.78 kcal/mol
+          -delta_H -457.755 kJ/mol # Calculated enthalpy of reaction Clinozoisite
+#         Enthalpy of formation:        -1643.78 kcal/mol
         -analytic -2.869e+1 -3.7056e-2 2.277e+4 3.788e+0 -2.5834e+5
 #       -Range:  0-300
 
 Co
        Co + 2 H+ + 0.5 O2 = Co+2 + H2O
         log_k 52.5307
-	-delta_H -337.929 kJ/mol # Calculated enthalpy of reaction Co
-#	Enthalpy of formation:	0 kJ/mol
+          -delta_H -337.929 kJ/mol # Calculated enthalpy of reaction Co
+#         Enthalpy of formation:        0 kJ/mol
         -analytic -6.2703e+1 -2.0172e-2 1.8888e+4 2.3391e+1 2.9474e+2
 #       -Range:  0-300
 
 Co(NO3)2
        Co(NO3)2 = Co+2 + 2 NO3-
         log_k 8
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Co(NO3)2
-#	Enthalpy of formation:	0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Co(NO3)2
+#         Enthalpy of formation:        0 kcal/mol
 
 Co(OH)2
        Co(OH)2 + 2 H+ = Co+2 + 2 H2O
         log_k 12.3
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Co(OH)2
-#	Enthalpy of formation:	0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Co(OH)2
+#         Enthalpy of formation:        0 kcal/mol
 
 Co2SiO4
        Co2SiO4 + 4 H+ = SiO2 + 2 Co+2 + 2 H2O
         log_k 6.6808
-	-delta_H -88.6924 kJ/mol # Calculated enthalpy of reaction Co2SiO4
-#	Enthalpy of formation:	-353.011 kcal/mol
+          -delta_H -88.6924 kJ/mol # Calculated enthalpy of reaction Co2SiO4
+#         Enthalpy of formation:        -353.011 kcal/mol
         -analytic -3.9978e+0 -3.7985e-3 5.1554e+3 -1.5033e+0 -1.61e+5
 #       -Range:  0-300
 
 Co3(AsO4)2
        Co3(AsO4)2 + 4 H+ = 2 H2AsO4- + 3 Co+2
         log_k 8.5318
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Co3(AsO4)2
-#	Enthalpy of formation:	0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Co3(AsO4)2
+#         Enthalpy of formation:        0 kcal/mol
 
 Co3(PO4)2
        Co3(PO4)2 + 2 H+ = 2 HPO4-2 + 3 Co+2
         log_k -10.0123
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Co3(PO4)2
-#	Enthalpy of formation:	0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Co3(PO4)2
+#         Enthalpy of formation:        0 kcal/mol
 
 CoCl2
        CoCl2 = Co+2 + 2 Cl-
         log_k 8.2641
-	-delta_H -79.5949 kJ/mol # Calculated enthalpy of reaction CoCl2
-#	Enthalpy of formation:	-312.722 kJ/mol
+          -delta_H -79.5949 kJ/mol # Calculated enthalpy of reaction CoCl2
+#         Enthalpy of formation:        -312.722 kJ/mol
         -analytic -2.2386e+2 -8.0936e-2 8.8631e+3 9.1528e+1 1.3837e+2
 #       -Range:  0-300
 
 CoCl2:2H2O
        CoCl2:2H2O = Co+2 + 2 Cl- + 2 H2O
         log_k 4.6661
-	-delta_H -40.7876 kJ/mol # Calculated enthalpy of reaction CoCl2:2H2O
-#	Enthalpy of formation:	-923.206 kJ/mol
+          -delta_H -40.7876 kJ/mol # Calculated enthalpy of reaction CoCl2:2H2O
+#         Enthalpy of formation:        -923.206 kJ/mol
         -analytic -5.6411e+1 -2.339e-2 3.0519e+3 2.3361e+1 5.1845e+1
 #       -Range:  0-200
 
 CoCl2:6H2O
        CoCl2:6H2O = Co+2 + 2 Cl- + 6 H2O
         log_k 2.6033
-	-delta_H 8.32709 kJ/mol # Calculated enthalpy of reaction CoCl2:6H2O
-#	Enthalpy of formation:	-2115.67 kJ/mol
+          -delta_H 8.32709 kJ/mol # Calculated enthalpy of reaction CoCl2:6H2O
+#         Enthalpy of formation:        -2115.67 kJ/mol
         -analytic -1.5066e+2 -2.2132e-2 5.0591e+3 5.7743e+1 8.5962e+1
 #       -Range:  0-200
 
 CoF2
        CoF2 = Co+2 + 2 F-
         log_k -5.1343
-	-delta_H -36.6708 kJ/mol # Calculated enthalpy of reaction CoF2
-#	Enthalpy of formation:	-692.182 kJ/mol
+          -delta_H -36.6708 kJ/mol # Calculated enthalpy of reaction CoF2
+#         Enthalpy of formation:        -692.182 kJ/mol
         -analytic -2.5667e+2 -8.4071e-2 7.6256e+3 1.0143e+2 1.1907e+2
 #       -Range:  0-300
 
 CoF3
        CoF3 = Co+3 + 3 F-
         log_k -4.9558
-	-delta_H -103.136 kJ/mol # Calculated enthalpy of reaction CoF3
-#	Enthalpy of formation:	-193.8 kcal/mol
+          -delta_H -103.136 kJ/mol # Calculated enthalpy of reaction CoF3
+#         Enthalpy of formation:        -193.8 kcal/mol
         -analytic -3.7854e+2 -1.2911e-1 1.3215e+4 1.4859e+2 2.0632e+2
 #       -Range:  0-300
 
 CoFe2O4
        CoFe2O4 + 8 H+ = Co+2 + 2 Fe+3 + 4 H2O
         log_k 0.8729
-	-delta_H -160.674 kJ/mol # Calculated enthalpy of reaction CoFe2O4
-#	Enthalpy of formation:	-272.466 kcal/mol
+          -delta_H -160.674 kJ/mol # Calculated enthalpy of reaction CoFe2O4
+#         Enthalpy of formation:        -272.466 kcal/mol
         -analytic -3.0149e+2 -7.9159e-2 1.5683e+4 1.1046e+2 2.448e+2
 #       -Range:  0-300
 
 CoHPO4
        CoHPO4 = Co+2 + HPO4-2
         log_k -6.7223
-	-delta_H 0 # Not possible to calculate enthalpy of reaction CoHPO4
-#	Enthalpy of formation:	0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction CoHPO4
+#         Enthalpy of formation:        0 kcal/mol
 
 CoO
        CoO + 2 H+ = Co+2 + H2O
         log_k 13.5553
-	-delta_H -106.05 kJ/mol # Calculated enthalpy of reaction CoO
-#	Enthalpy of formation:	-237.946 kJ/mol
+          -delta_H -106.05 kJ/mol # Calculated enthalpy of reaction CoO
+#         Enthalpy of formation:        -237.946 kJ/mol
         -analytic -8.4424e+1 -1.9457e-2 7.8616e+3 3.1281e+1 1.227e+2
 #       -Range:  0-300
 
 CoS
        CoS + H+ = Co+2 + HS-
         log_k -7.374
-	-delta_H 10.1755 kJ/mol # Calculated enthalpy of reaction CoS
-#	Enthalpy of formation:	-20.182 kcal/mol
+          -delta_H 10.1755 kJ/mol # Calculated enthalpy of reaction CoS
+#         Enthalpy of formation:        -20.182 kcal/mol
         -analytic -1.5128e+2 -4.8484e-2 2.9553e+3 5.9983e+1 4.6158e+1
 #       -Range:  0-300
 
 CoSO4
        CoSO4 = Co+2 + SO4-2
         log_k 2.8996
-	-delta_H -79.7952 kJ/mol # Calculated enthalpy of reaction CoSO4
-#	Enthalpy of formation:	-887.964 kJ/mol
+          -delta_H -79.7952 kJ/mol # Calculated enthalpy of reaction CoSO4
+#         Enthalpy of formation:        -887.964 kJ/mol
         -analytic -1.9907e+2 -7.789e-2 7.7193e+3 8.0525e+1 1.2051e+2
 #       -Range:  0-300
 
 CoSO4.3Co(OH)2
        CoSO4(Co(OH)2)3 + 6 H+ = SO4-2 + 4 Co+2 + 6 H2O
         log_k 33.2193
-	-delta_H -379.41 kJ/mol # Calculated enthalpy of reaction CoSO4.3Co(OH)2
-#	Enthalpy of formation:	-2477.85 kJ/mol
+          -delta_H -379.41 kJ/mol # Calculated enthalpy of reaction CoSO4.3Co(OH)2
+#         Enthalpy of formation:        -2477.85 kJ/mol
         -analytic -2.283e+2 -4.0197e-2 2.5937e+4 7.5367e+1 4.4053e+2
 #       -Range:  0-200
 
 CoSO4:6H2O
        CoSO4:6H2O = Co+2 + SO4-2 + 6 H2O
         log_k -2.3512
-	-delta_H 1.08483 kJ/mol # Calculated enthalpy of reaction CoSO4:6H2O
-#	Enthalpy of formation:	-2683.87 kJ/mol
+          -delta_H 1.08483 kJ/mol # Calculated enthalpy of reaction CoSO4:6H2O
+#         Enthalpy of formation:        -2683.87 kJ/mol
         -analytic -2.5469e+2 -7.3092e-2 6.6767e+3 1.0172e+2 1.0426e+2
 #       -Range:  0-300
 
 CoSO4:H2O
        CoSO4:H2O = Co+2 + H2O + SO4-2
         log_k -1.2111
-	-delta_H -52.6556 kJ/mol # Calculated enthalpy of reaction CoSO4:H2O
-#	Enthalpy of formation:	-287.032 kcal/mol
+          -delta_H -52.6556 kJ/mol # Calculated enthalpy of reaction CoSO4:H2O
+#         Enthalpy of formation:        -287.032 kcal/mol
         -analytic -1.057e+1 -1.6196e-2 1.718e+3 3.4e+0 2.9178e+1
 #       -Range:  0-200
 
 CoSeO3
        CoSeO3 = Co+2 + SeO3-2
         log_k -7.08
-	-delta_H 0 # Not possible to calculate enthalpy of reaction CoSeO3
-#	Enthalpy of formation:	0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction CoSeO3
+#         Enthalpy of formation:        0 kcal/mol
 
 CoWO4
        CoWO4 = Co+2 + WO4-2
         log_k -12.2779
-	-delta_H 13.6231 kJ/mol # Calculated enthalpy of reaction CoWO4
-#	Enthalpy of formation:	-274.256 kcal/mol
+          -delta_H 13.6231 kJ/mol # Calculated enthalpy of reaction CoWO4
+#         Enthalpy of formation:        -274.256 kcal/mol
         -analytic -3.7731e+1 -2.4719e-2 -1.0347e+3 1.4663e+1 -1.7558e+1
 #       -Range:  0-200
 
 Coesite
         SiO2 = SiO2
         log_k -3.1893
-	-delta_H 28.6144 kJ/mol # Calculated enthalpy of reaction Coesite
-#	Enthalpy of formation:	-216.614 kcal/mol
+          -delta_H 28.6144 kJ/mol # Calculated enthalpy of reaction Coesite
+#         Enthalpy of formation:        -216.614 kcal/mol
         -analytic -9.7312e+0 9.1773e-3 4.2143e+3 -7.8065e-1 -7.4905e+5
 #       -Range:  0-300
 
 Coffinite
         USiO4 + 4 H+ = SiO2 + U+4 + 2 H2O
         log_k -8.053
-	-delta_H -49.2493 kJ/mol # Calculated enthalpy of reaction Coffinite
-#	Enthalpy of formation:	-1991.33 kJ/mol
+          -delta_H -49.2493 kJ/mol # Calculated enthalpy of reaction Coffinite
+#         Enthalpy of formation:        -1991.33 kJ/mol
         -analytic 2.3126e+2 6.2389e-2 -4.6189e+3 -9.7976e+1 -7.8517e+1
 #       -Range:  0-200
 
 Colemanite
         Ca2B6O11:5H2O + 4 H+ + 2 H2O = 2 Ca+2 + 6 B(OH)3
         log_k 21.5148
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Colemanite
-#	Enthalpy of formation:	0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Colemanite
+#         Enthalpy of formation:        0 kcal/mol
 
 Cordierite_anhyd
         Mg2Al4Si5O18 + 16 H+ = 2 Mg+2 + 4 Al+3 + 5 SiO2 + 8 H2O
         log_k 52.3035
-	-delta_H -626.219 kJ/mol # Calculated enthalpy of reaction Cordierite_anhyd
-#	Enthalpy of formation:	-2183.2 kcal/mol
+          -delta_H -626.219 kJ/mol # Calculated enthalpy of reaction Cordierite_anhyd
+#         Enthalpy of formation:        -2183.2 kcal/mol
         -analytic 2.6562e+0 -2.3801e-2 3.5192e+4 -1.9911e+1 -1.0894e+6
 #       -Range:  0-300
 
 Cordierite_hydr
         Mg2Al4Si5O18:H2O + 16 H+ = 2 Mg+2 + 4 Al+3 + 5 SiO2 + 9 H2O
         log_k 49.8235
-	-delta_H -608.814 kJ/mol # Calculated enthalpy of reaction Cordierite_hydr
-#	Enthalpy of formation:	-2255.68 kcal/mol
+          -delta_H -608.814 kJ/mol # Calculated enthalpy of reaction Cordierite_hydr
+#         Enthalpy of formation:        -2255.68 kcal/mol
         -analytic -1.2985e+2 -4.1335e-2 4.1566e+4 2.7892e+1 -1.4819e+6
 #       -Range:  0-300
 
 Corkite
         PbFe3(PO4)(SO4)(OH)6 + 7 H+ = HPO4-2 + Pb+2 + SO4-2 + 3 Fe+3 + 6 H2O
         log_k -9.7951
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Corkite
-#	Enthalpy of formation:	0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Corkite
+#         Enthalpy of formation:        0 kcal/mol
 
 Corundum
         Al2O3 + 6 H+ = 2 Al+3 + 3 H2O
         log_k 18.3121
-	-delta_H -258.626 kJ/mol # Calculated enthalpy of reaction Corundum
-#	Enthalpy of formation:	-400.5 kcal/mol
+          -delta_H -258.626 kJ/mol # Calculated enthalpy of reaction Corundum
+#         Enthalpy of formation:        -400.5 kcal/mol
         -analytic -1.4278e+2 -7.8519e-2 1.3776e+4 5.5881e+1 2.1501e+2
 #       -Range:  0-300
 
 Cotunnite
         PbCl2 = Pb+2 + 2 Cl-
         log_k -4.8406
-	-delta_H 26.1441 kJ/mol # Calculated enthalpy of reaction Cotunnite
-#	Enthalpy of formation:	-359.383 kJ/mol
+          -delta_H 26.1441 kJ/mol # Calculated enthalpy of reaction Cotunnite
+#         Enthalpy of formation:        -359.383 kJ/mol
         -analytic 1.9624e+1 -1.9161e-2 -3.4686e+3 -2.8806e+0 -5.8909e+1
 #       -Range:  0-200
 
 Covellite
         CuS + H+ = Cu+2 + HS-
         log_k -22.831
-	-delta_H 101.88 kJ/mol # Calculated enthalpy of reaction Covellite
-#	Enthalpy of formation:	-12.5 kcal/mol
+          -delta_H 101.88 kJ/mol # Calculated enthalpy of reaction Covellite
+#         Enthalpy of formation:        -12.5 kcal/mol
         -analytic -1.6068e+2 -4.904e-2 -1.4234e+3 6.3536e+1 -2.2164e+1
 #       -Range:  0-300
 
 Cr
        Cr + 3 H+ + 0.75 O2 = Cr+3 + 1.5 H2O
         log_k 98.6784
-	-delta_H -658.145 kJ/mol # Calculated enthalpy of reaction Cr
-#	Enthalpy of formation:	0 kJ/mol
+          -delta_H -658.145 kJ/mol # Calculated enthalpy of reaction Cr
+#         Enthalpy of formation:        0 kJ/mol
         -analytic -2.2488e+1 -5.5886e-3 3.4288e+4 3.1585e+0 5.3503e+2
 #       -Range:  0-300
 
 CrCl3
        CrCl3 = Cr+3 + 3 Cl-
         log_k 17.9728
-	-delta_H -183.227 kJ/mol # Calculated enthalpy of reaction CrCl3
-#	Enthalpy of formation:	-556.5 kJ/mol
+          -delta_H -183.227 kJ/mol # Calculated enthalpy of reaction CrCl3
+#         Enthalpy of formation:        -556.5 kJ/mol
         -analytic -2.6348e+2 -9.5339e-2 1.4785e+4 1.0517e+2 2.3079e+2
 #       -Range:  0-300
 
 CrF3
        CrF3 = Cr+3 + 3 F-
         log_k -8.5713
-	-delta_H -85.5293 kJ/mol # Calculated enthalpy of reaction CrF3
-#	Enthalpy of formation:	-277.008 kcal/mol
+          -delta_H -85.5293 kJ/mol # Calculated enthalpy of reaction CrF3
+#         Enthalpy of formation:        -277.008 kcal/mol
         -analytic -3.2175e+2 -1.0279e-1 1.1394e+4 1.2348e+2 1.7789e+2
 #       -Range:  0-300
 
 CrF4
        CrF4 + 2 H2O = 0.5 Cr+2 + 0.5 CrO4-2 + 4 F- + 4 H+
         log_k -12.3132
-	-delta_H -35.2125 kJ/mol # Calculated enthalpy of reaction CrF4
-#	Enthalpy of formation:	-298 kcal/mol
+          -delta_H -35.2125 kJ/mol # Calculated enthalpy of reaction CrF4
+#         Enthalpy of formation:        -298 kcal/mol
         -analytic 4.3136e+1 -4.3783e-2 -3.6809e+3 -1.2153e+1 -6.2521e+1
 #       -Range:  0-200
 
 CrI3
        CrI3 = Cr+3 + 3 I-
         log_k 25.6112
-	-delta_H -204.179 kJ/mol # Calculated enthalpy of reaction CrI3
-#	Enthalpy of formation:	-49 kcal/mol
+          -delta_H -204.179 kJ/mol # Calculated enthalpy of reaction CrI3
+#         Enthalpy of formation:        -49 kcal/mol
         -analytic 4.9232e+0 -2.5164e-2 8.4026e+3 0e+0 0e+0
 #       -Range:  0-200
 
 CrO2
        CrO2 = 0.5 Cr+2 + 0.5 CrO4-2
         log_k -19.1332
-	-delta_H 85.9812 kJ/mol # Calculated enthalpy of reaction CrO2
-#	Enthalpy of formation:	-143 kcal/mol
+          -delta_H 85.9812 kJ/mol # Calculated enthalpy of reaction CrO2
+#         Enthalpy of formation:        -143 kcal/mol
         -analytic 2.7763e+0 -7.7698e-3 -5.2893e+3 -7.497e-1 -8.9821e+1
 #       -Range:  0-200
 
 CrO3
        CrO3 + H2O = CrO4-2 + 2 H+
         log_k -3.5221
-	-delta_H -5.78647 kJ/mol # Calculated enthalpy of reaction CrO3
-#	Enthalpy of formation:	-140.9 kcal/mol
+          -delta_H -5.78647 kJ/mol # Calculated enthalpy of reaction CrO3
+#         Enthalpy of formation:        -140.9 kcal/mol
         -analytic -1.3262e+2 -6.1411e-2 2.2083e+3 5.6564e+1 3.4497e+1
 #       -Range:  0-300
 
 CrS
        CrS + H+ = Cr+2 + HS-
         log_k -0.6304
-	-delta_H -26.15 kJ/mol # Calculated enthalpy of reaction CrS
-#	Enthalpy of formation:	-31.9 kcal/mol
+          -delta_H -26.15 kJ/mol # Calculated enthalpy of reaction CrS
+#         Enthalpy of formation:        -31.9 kcal/mol
         -analytic -1.1134e+2 -3.5954e-2 3.8744e+3 4.3815e+1 6.049e+1
 #       -Range:  0-300
 
 Cristobalite(alpha)
         SiO2 = SiO2
         log_k -3.4488
-	-delta_H 29.2043 kJ/mol # Calculated enthalpy of reaction Cristobalite(alpha)
-#	Enthalpy of formation:	-216.755 kcal/mol
+          -delta_H 29.2043 kJ/mol # Calculated enthalpy of reaction Cristobalite(alpha)
+#         Enthalpy of formation:        -216.755 kcal/mol
         -analytic -1.1936e+1 9.052e-3 4.3701e+3 -1.1464e-1 -7.6568e+5
 #       -Range:  0-300
 
 Cristobalite(beta)
         SiO2 = SiO2
         log_k -3.0053
-	-delta_H 24.6856 kJ/mol # Calculated enthalpy of reaction Cristobalite(beta)
-#	Enthalpy of formation:	-215.675 kcal/mol
+          -delta_H 24.6856 kJ/mol # Calculated enthalpy of reaction Cristobalite(beta)
+#         Enthalpy of formation:        -215.675 kcal/mol
         -analytic -4.7414e+0 9.7567e-3 3.8831e+3 -2.583e+0 -6.9636e+5
 #       -Range:  0-300
 
 Crocoite
         PbCrO4 = CrO4-2 + Pb+2
         log_k -12.7177
-	-delta_H 48.6181 kJ/mol # Calculated enthalpy of reaction Crocoite
-#	Enthalpy of formation:	-222 kcal/mol
+          -delta_H 48.6181 kJ/mol # Calculated enthalpy of reaction Crocoite
+#         Enthalpy of formation:        -222 kcal/mol
         -analytic 3.0842e+1 -1.443e-2 -5.0292e+3 -9.0525e+0 -8.5414e+1
 #       -Range:  0-200
 
 Cronstedtite-7A
         Fe2Fe2SiO5(OH)4 + 10 H+ = SiO2 + 2 Fe+2 + 2 Fe+3 + 7 H2O
         log_k 16.2603
-	-delta_H -244.266 kJ/mol # Calculated enthalpy of reaction Cronstedtite-7A
-#	Enthalpy of formation:	-697.413 kcal/mol
+          -delta_H -244.266 kJ/mol # Calculated enthalpy of reaction Cronstedtite-7A
+#         Enthalpy of formation:        -697.413 kcal/mol
         -analytic -2.3783e+2 -7.1026e-2 1.7752e+4 8.7147e+1 2.7707e+2
 #       -Range:  0-300
 
 Cs
        Cs + H+ + 0.25 O2 = 0.5 H2O + Cs+
         log_k 72.5987
-	-delta_H -397.913 kJ/mol # Calculated enthalpy of reaction Cs
-#	Enthalpy of formation:	0 kJ/mol
+          -delta_H -397.913 kJ/mol # Calculated enthalpy of reaction Cs
+#         Enthalpy of formation:        0 kJ/mol
         -analytic -1.2875e+1 -7.3845e-3 2.1019e+4 6.9347e+0 3.2799e+2
 #       -Range:  0-300
 
 Cs2NaAmCl6
        Cs2NaAmCl6 = Am+3 + Na+ + 2 Cs+ + 6 Cl-
         log_k 11.7089
-	-delta_H -59.7323 kJ/mol # Calculated enthalpy of reaction Cs2NaAmCl6
-#	Enthalpy of formation:	-2315.8 kJ/mol
+          -delta_H -59.7323 kJ/mol # Calculated enthalpy of reaction Cs2NaAmCl6
+#         Enthalpy of formation:        -2315.8 kJ/mol
         -analytic 5.1683e+1 -5.034e-2 -2.3205e+3 -6.9536e+0 -3.9422e+1
 #       -Range:  0-200
 
 Cs2U2O7
        Cs2U2O7 + 6 H+ = 2 Cs+ + 2 UO2+2 + 3 H2O
         log_k 31.0263
-	-delta_H -191.57 kJ/mol # Calculated enthalpy of reaction Cs2U2O7
-#	Enthalpy of formation:	-3220 kJ/mol
+          -delta_H -191.57 kJ/mol # Calculated enthalpy of reaction Cs2U2O7
+#         Enthalpy of formation:        -3220 kJ/mol
         -analytic -5.1436e+1 -7.4096e-3 1.2524e+4 1.7827e+1 -1.2899e+5
 #       -Range:  0-300
 
 Cs2U4O12
        Cs2U4O12 + 8 H+ = 2 Cs+ + 2 UO2+ + 2 UO2+2 + 4 H2O
         log_k 18.946
-	-delta_H -175.862 kJ/mol # Calculated enthalpy of reaction Cs2U4O12
-#	Enthalpy of formation:	-5571.8 kJ/mol
+          -delta_H -175.862 kJ/mol # Calculated enthalpy of reaction Cs2U4O12
+#         Enthalpy of formation:        -5571.8 kJ/mol
         -analytic -3.3411e+1 3.6196e-3 1.0508e+4 6.5823e+0 -2.3403e+4
 #       -Range:  0-300
 
 Cs2UO4
        Cs2UO4 + 4 H+ = UO2+2 + 2 Cs+ + 2 H2O
         log_k 35.893
-	-delta_H -178.731 kJ/mol # Calculated enthalpy of reaction Cs2UO4
-#	Enthalpy of formation:	-1928 kJ/mol
+          -delta_H -178.731 kJ/mol # Calculated enthalpy of reaction Cs2UO4
+#         Enthalpy of formation:        -1928 kJ/mol
         -analytic -3.095e+1 -3.565e-3 1.069e+4 1.2949e+1 1.6682e+2
 #       -Range:  0-300
 
 Cu
        Cu + 2 H+ + 0.5 O2 = Cu+2 + H2O
         log_k 31.5118
-	-delta_H -214.083 kJ/mol # Calculated enthalpy of reaction Cu
-#	Enthalpy of formation:	0 kcal/mol
+          -delta_H -214.083 kJ/mol # Calculated enthalpy of reaction Cu
+#         Enthalpy of formation:        0 kcal/mol
         -analytic -7.0719e+1 -2.03e-2 1.2802e+4 2.6401e+1 1.9979e+2
 #       -Range:  0-300
 
 Cu3(PO4)2
        Cu3(PO4)2 + 2 H+ = 2 HPO4-2 + 3 Cu+2
         log_k -12.2247
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Cu3(PO4)2
-#	Enthalpy of formation:	0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Cu3(PO4)2
+#         Enthalpy of formation:        0 kcal/mol
 
 Cu3(PO4)2:3H2O
        Cu3(PO4)2:3H2O + 2 H+ = 2 HPO4-2 + 3 Cu+2 + 3 H2O
         log_k -10.4763
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Cu3(PO4)2:3H2O
-#	Enthalpy of formation:	0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Cu3(PO4)2:3H2O
+#         Enthalpy of formation:        0 kcal/mol
 
 CuCl2
        CuCl2 = Cu+2 + 2 Cl-
         log_k 3.7308
-	-delta_H -48.5965 kJ/mol # Calculated enthalpy of reaction CuCl2
-#	Enthalpy of formation:	-219.874 kJ/mol
+          -delta_H -48.5965 kJ/mol # Calculated enthalpy of reaction CuCl2
+#         Enthalpy of formation:        -219.874 kJ/mol
         -analytic -1.7803e+1 -2.4432e-2 1.5729e+3 9.5104e+0 2.6716e+1
 #       -Range:  0-200
 
 CuCr2O4
        CuCr2O4 + 8 H+ = Cu+2 + 2 Cr+3 + 4 H2O
         log_k 16.2174
-	-delta_H -268.768 kJ/mol # Calculated enthalpy of reaction CuCr2O4
-#	Enthalpy of formation:	-307.331 kcal/mol
+          -delta_H -268.768 kJ/mol # Calculated enthalpy of reaction CuCr2O4
+#         Enthalpy of formation:        -307.331 kcal/mol
         -analytic -1.8199e+2 -1.0254e-2 2.0123e+4 5.4062e+1 3.4178e+2
 #       -Range:  0-200
 
 CuF
        CuF = Cu+ + F-
         log_k 7.08
-	-delta_H 0 # Not possible to calculate enthalpy of reaction CuF
-#	Enthalpy of formation:	0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction CuF
+#         Enthalpy of formation:        0 kcal/mol
 
 CuF2
        CuF2 = Cu+2 + 2 F-
         log_k -0.62
-	-delta_H 0 # Not possible to calculate enthalpy of reaction CuF2
-#	Enthalpy of formation:	0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction CuF2
+#         Enthalpy of formation:        0 kcal/mol
 
 CuF2:2H2O
        CuF2:2H2O = Cu+2 + 2 F- + 2 H2O
         log_k -4.55
-	-delta_H 0 # Not possible to calculate enthalpy of reaction CuF2:2H2O
-#	Enthalpy of formation:	0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction CuF2:2H2O
+#         Enthalpy of formation:        0 kcal/mol
 
 CuSeO3
        CuSeO3 = Cu+2 + SeO3-2
         log_k -7.6767
-	-delta_H 0 # Not possible to calculate enthalpy of reaction CuSeO3
-#	Enthalpy of formation:	0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction CuSeO3
+#         Enthalpy of formation:        0 kcal/mol
 
 Cuprite
         Cu2O + 2 H+ = H2O + 2 Cu+
         log_k -1.9031
-	-delta_H 28.355 kJ/mol # Calculated enthalpy of reaction Cuprite
-#	Enthalpy of formation:	-40.83 kcal/mol
+          -delta_H 28.355 kJ/mol # Calculated enthalpy of reaction Cuprite
+#         Enthalpy of formation:        -40.83 kcal/mol
         -analytic -8.624e+1 -1.1445e-2 1.7851e+3 3.3041e+1 2.788e+1
 #       -Range:  0-300
 
 Daphnite-14A
         Fe5AlAlSi3O10(OH)8 + 16 H+ = 2 Al+3 + 3 SiO2 + 5 Fe+2 + 12 H2O
         log_k 52.2821
-	-delta_H -517.561 kJ/mol # Calculated enthalpy of reaction Daphnite-14A
-#	Enthalpy of formation:	-1693.04 kcal/mol
+          -delta_H -517.561 kJ/mol # Calculated enthalpy of reaction Daphnite-14A
+#         Enthalpy of formation:        -1693.04 kcal/mol
         -analytic -1.5261e+2 -6.1392e-2 2.8283e+4 5.1788e+1 4.4137e+2
 #       -Range:  0-300
 
 Daphnite-7A
         Fe5AlAlSi3O10(OH)8 + 16 H+ = 2 Al+3 + 3 SiO2 + 5 Fe+2 + 12 H2O
         log_k 55.6554
-	-delta_H -532.326 kJ/mol # Calculated enthalpy of reaction Daphnite-7A
-#	Enthalpy of formation:	-1689.51 kcal/mol
+          -delta_H -532.326 kJ/mol # Calculated enthalpy of reaction Daphnite-7A
+#         Enthalpy of formation:        -1689.51 kcal/mol
         -analytic -1.643e+2 -6.316e-2 2.9499e+4 5.6442e+1 4.6035e+2
 #       -Range:  0-300
 
 Dawsonite
         NaAlCO3(OH)2 + 3 H+ = Al+3 + HCO3- + Na+ + 2 H2O
         log_k 4.3464
-	-delta_H -76.3549 kJ/mol # Calculated enthalpy of reaction Dawsonite
-#	Enthalpy of formation:	-1963.96 kJ/mol
+          -delta_H -76.3549 kJ/mol # Calculated enthalpy of reaction Dawsonite
+#         Enthalpy of formation:        -1963.96 kJ/mol
         -analytic -1.1393e+2 -2.3487e-2 7.1758e+3 4.09e+1 1.2189e+2
 #       -Range:  0-200
 
 Delafossite
         CuFeO2 + 4 H+ = Cu+ + Fe+3 + 2 H2O
         log_k -6.4172
-	-delta_H -18.6104 kJ/mol # Calculated enthalpy of reaction Delafossite
-#	Enthalpy of formation:	-126.904 kcal/mol
+          -delta_H -18.6104 kJ/mol # Calculated enthalpy of reaction Delafossite
+#         Enthalpy of formation:        -126.904 kcal/mol
         -analytic -1.5275e+2 -3.5478e-2 5.1404e+3 5.6437e+1 8.0255e+1
 #       -Range:  0-300
 
 Diaspore
         AlHO2 + 3 H+ = Al+3 + 2 H2O
         log_k 7.1603
-	-delta_H -110.42 kJ/mol # Calculated enthalpy of reaction Diaspore
-#	Enthalpy of formation:	-238.924 kcal/mol
+          -delta_H -110.42 kJ/mol # Calculated enthalpy of reaction Diaspore
+#         Enthalpy of formation:        -238.924 kcal/mol
         -analytic -1.2618e+2 -3.1671e-2 8.8737e+3 4.5669e+1 1.385e+2
 #       -Range:  0-300
 
 Dicalcium_silicate
         Ca2SiO4 + 4 H+ = SiO2 + 2 Ca+2 + 2 H2O
         log_k 37.1725
-	-delta_H -217.642 kJ/mol # Calculated enthalpy of reaction Dicalcium_silicate
-#	Enthalpy of formation:	-2317.9 kJ/mol
+          -delta_H -217.642 kJ/mol # Calculated enthalpy of reaction Dicalcium_silicate
+#         Enthalpy of formation:        -2317.9 kJ/mol
         -analytic -5.9723e+1 -1.3682e-2 1.5461e+4 2.1547e+1 -3.7732e+5
 #       -Range:  0-300
 
 Diopside
         CaMgSi2O6 + 4 H+ = Ca+2 + Mg+2 + 2 H2O + 2 SiO2
         log_k 20.9643
-	-delta_H -133.775 kJ/mol # Calculated enthalpy of reaction Diopside
-#	Enthalpy of formation:	-765.378 kcal/mol
+          -delta_H -133.775 kJ/mol # Calculated enthalpy of reaction Diopside
+#         Enthalpy of formation:        -765.378 kcal/mol
         -analytic 7.124e+1 1.5514e-2 8.1437e+3 -3.0672e+1 -5.688e+5
 #       -Range:  0-300
 
 Dioptase
         CuSiO2(OH)2 + 2 H+ = Cu+2 + SiO2 + 2 H2O
         log_k 6.0773
-	-delta_H -25.2205 kJ/mol # Calculated enthalpy of reaction Dioptase
-#	Enthalpy of formation:	-1358.47 kJ/mol
+          -delta_H -25.2205 kJ/mol # Calculated enthalpy of reaction Dioptase
+#         Enthalpy of formation:        -1358.47 kJ/mol
         -analytic 2.3913e+2 6.2669e-2 -5.403e+3 -9.442e+1 -9.1834e+1
 #       -Range:  0-200
 
 Dolomite
         CaMg(CO3)2 + 2 H+ = Ca+2 + Mg+2 + 2 HCO3-
         log_k 2.5135
-	-delta_H -59.9651 kJ/mol # Calculated enthalpy of reaction Dolomite
-#	Enthalpy of formation:	-556.631 kcal/mol
+          -delta_H -59.9651 kJ/mol # Calculated enthalpy of reaction Dolomite
+#         Enthalpy of formation:        -556.631 kcal/mol
         -analytic -3.1782e+2 -9.8179e-2 1.0845e+4 1.2657e+2 1.6932e+2
 #       -Range:  0-300
 
 Dolomite-dis
         CaMg(CO3)2 + 2 H+ = Ca+2 + Mg+2 + 2 HCO3-
         log_k 4.0579
-	-delta_H -72.2117 kJ/mol # Calculated enthalpy of reaction Dolomite-dis
-#	Enthalpy of formation:	-553.704 kcal/mol
+          -delta_H -72.2117 kJ/mol # Calculated enthalpy of reaction Dolomite-dis
+#         Enthalpy of formation:        -553.704 kcal/mol
         -analytic -3.1706e+2 -9.7886e-2 1.1442e+4 1.2604e+2 1.7864e+2
 #       -Range:  0-300
 
 Dolomite-ord
         CaMg(CO3)2 + 2 H+ = Ca+2 + Mg+2 + 2 HCO3-
         log_k 2.5135
-	-delta_H -59.9651 kJ/mol # Calculated enthalpy of reaction Dolomite-ord
-#	Enthalpy of formation:	-556.631 kcal/mol
+          -delta_H -59.9651 kJ/mol # Calculated enthalpy of reaction Dolomite-ord
+#         Enthalpy of formation:        -556.631 kcal/mol
         -analytic -3.1654e+2 -9.7902e-2 1.0805e+4 1.2607e+2 1.687e+2
 #       -Range:  0-300
 
 Downeyite
         SeO2 + H2O = SeO3-2 + 2 H+
         log_k -6.7503
-	-delta_H 1.74473 kJ/mol # Calculated enthalpy of reaction Downeyite
-#	Enthalpy of formation:	-53.8 kcal/mol
+          -delta_H 1.74473 kJ/mol # Calculated enthalpy of reaction Downeyite
+#         Enthalpy of formation:        -53.8 kcal/mol
         -analytic -1.2868e+2 -6.1183e-2 1.5802e+3 5.449e+1 2.4696e+1
 #       -Range:  0-300
 
 Dy
        Dy + 3 H+ + 0.75 O2 = Dy+3 + 1.5 H2O
         log_k 180.8306
-	-delta_H -1116.29 kJ/mol # Calculated enthalpy of reaction Dy
-#	Enthalpy of formation:	0 kJ/mol
+          -delta_H -1116.29 kJ/mol # Calculated enthalpy of reaction Dy
+#         Enthalpy of formation:        0 kJ/mol
         -analytic -6.8317e+1 -2.8321e-2 5.8927e+4 2.4211e+1 9.1953e+2
 #       -Range:  0-300
 
 Dy(OH)3
        Dy(OH)3 + 3 H+ = Dy+3 + 3 H2O
         log_k 15.8852
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Dy(OH)3
-#	Enthalpy of formation:	0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Dy(OH)3
+#         Enthalpy of formation:        0 kcal/mol
 
 Dy(OH)3(am)
        Dy(OH)3 + 3 H+ = Dy+3 + 3 H2O
         log_k 17.4852
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Dy(OH)3(am)
-#	Enthalpy of formation:	0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Dy(OH)3(am)
+#         Enthalpy of formation:        0 kcal/mol
 
 Dy2(CO3)3
        Dy2(CO3)3 + 3 H+ = 2 Dy+3 + 3 HCO3-
         log_k -3.0136
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Dy2(CO3)3
-#	Enthalpy of formation:	0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Dy2(CO3)3
+#         Enthalpy of formation:        0 kcal/mol
 
 Dy2O3
        Dy2O3 + 6 H+ = 2 Dy+3 + 3 H2O
         log_k 47
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Dy2O3
-#	Enthalpy of formation:	0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Dy2O3
+#         Enthalpy of formation:        0 kcal/mol
 
 DyF3:.5H2O
        DyF3:.5H2O = 0.5 H2O + Dy+3 + 3 F-
         log_k -16.5
-	-delta_H 0 # Not possible to calculate enthalpy of reaction DyF3:.5H2O
-#	Enthalpy of formation:	0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction DyF3:.5H2O
+#         Enthalpy of formation:        0 kcal/mol
 
 DyPO4:10H2O
        DyPO4:10H2O + H+ = Dy+3 + HPO4-2 + 10 H2O
         log_k -11.9782
-	-delta_H 0 # Not possible to calculate enthalpy of reaction DyPO4:10H2O
-#	Enthalpy of formation:	0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction DyPO4:10H2O
+#         Enthalpy of formation:        0 kcal/mol
 
 Enstatite
         MgSiO3 + 2 H+ = H2O + Mg+2 + SiO2
         log_k 11.3269
-	-delta_H -82.7302 kJ/mol # Calculated enthalpy of reaction Enstatite
-#	Enthalpy of formation:	-369.686 kcal/mol
+          -delta_H -82.7302 kJ/mol # Calculated enthalpy of reaction Enstatite
+#         Enthalpy of formation:        -369.686 kcal/mol
         -analytic -4.9278e+1 -3.2832e-3 9.5205e+3 1.4437e+1 -5.4324e+5
 #       -Range:  0-300
 
 Epidote
         Ca2FeAl2Si3O12OH + 13 H+ = Fe+3 + 2 Al+3 + 2 Ca+2 + 3 SiO2 + 7 H2O
         log_k 32.9296
-	-delta_H -386.451 kJ/mol # Calculated enthalpy of reaction Epidote
-#	Enthalpy of formation:	-1543.99 kcal/mol
+          -delta_H -386.451 kJ/mol # Calculated enthalpy of reaction Epidote
+#         Enthalpy of formation:        -1543.99 kcal/mol
         -analytic -2.6187e+1 -3.6436e-2 1.9351e+4 3.3671e+0 -3.0319e+5
 #       -Range:  0-300
 
 Epidote-ord
         FeCa2Al2(OH)(SiO4)3 + 13 H+ = Fe+3 + 2 Al+3 + 2 Ca+2 + 3 SiO2 + 7 H2O
         log_k 32.9296
-	-delta_H -386.351 kJ/mol # Calculated enthalpy of reaction Epidote-ord
-#	Enthalpy of formation:	-1544.02 kcal/mol
+          -delta_H -386.351 kJ/mol # Calculated enthalpy of reaction Epidote-ord
+#         Enthalpy of formation:        -1544.02 kcal/mol
         -analytic 1.9379e+1 -3.287e-2 1.5692e+4 -1.1901e+1 2.4485e+2
 #       -Range:  0-300
 
 Epsomite
         MgSO4:7H2O = Mg+2 + SO4-2 + 7 H2O
         log_k -1.9623
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Epsomite
-#	Enthalpy of formation:	0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Epsomite
+#         Enthalpy of formation:        0 kcal/mol
 
 Er
        Er + 3 H+ + 0.75 O2 = Er+3 + 1.5 H2O
         log_k 181.7102
-	-delta_H -1124.66 kJ/mol # Calculated enthalpy of reaction Er
-#	Enthalpy of formation:	0 kJ/mol
+          -delta_H -1124.66 kJ/mol # Calculated enthalpy of reaction Er
+#         Enthalpy of formation:        0 kJ/mol
         -analytic -1.4459e+2 -3.8221e-2 6.4073e+4 5.1047e+1 -3.1503e+5
 #       -Range:  0-300
 
 Er(OH)3
        Er(OH)3 + 3 H+ = Er+3 + 3 H2O
         log_k 14.9852
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Er(OH)3
-#	Enthalpy of formation:	0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Er(OH)3
+#         Enthalpy of formation:        0 kcal/mol
 
 Er(OH)3(am)
        Er(OH)3 + 3 H+ = Er+3 + 3 H2O
         log_k 18.9852
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Er(OH)3(am)
-#	Enthalpy of formation:	0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Er(OH)3(am)
+#         Enthalpy of formation:        0 kcal/mol
 
 Er2(CO3)3
        Er2(CO3)3 + 3 H+ = 2 Er+3 + 3 HCO3-
         log_k -2.6136
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Er2(CO3)3
-#	Enthalpy of formation:	0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Er2(CO3)3
+#         Enthalpy of formation:        0 kcal/mol
 
 Er2O3
        Er2O3 + 6 H+ = 2 Er+3 + 3 H2O
         log_k 42.1
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Er2O3
-#	Enthalpy of formation:	0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Er2O3
+#         Enthalpy of formation:        0 kcal/mol
 
 ErF3:.5H2O
        ErF3:.5H2O = 0.5 H2O + Er+3 + 3 F-
         log_k -16.3
-	-delta_H 0 # Not possible to calculate enthalpy of reaction ErF3:.5H2O
-#	Enthalpy of formation:	0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction ErF3:.5H2O
+#         Enthalpy of formation:        0 kcal/mol
 
 ErPO4:10H2O
        ErPO4:10H2O + H+ = Er+3 + HPO4-2 + 10 H2O
         log_k -11.8782
-	-delta_H 0 # Not possible to calculate enthalpy of reaction ErPO4:10H2O
-#	Enthalpy of formation:	0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction ErPO4:10H2O
+#         Enthalpy of formation:        0 kcal/mol
 
 Erythrite
         Co3(AsO4)2:8H2O + 4 H+ = 2 H2AsO4- + 3 Co+2 + 8 H2O
         log_k 6.393
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Erythrite
-#	Enthalpy of formation:	0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Erythrite
+#         Enthalpy of formation:        0 kcal/mol
 
 Eskolaite
         Cr2O3 + 2 H2O + 1.5 O2 = 2 CrO4-2 + 4 H+
         log_k -9.1306
-	-delta_H -32.6877 kJ/mol # Calculated enthalpy of reaction Eskolaite
-#	Enthalpy of formation:	-1139.74 kJ/mol
+          -delta_H -32.6877 kJ/mol # Calculated enthalpy of reaction Eskolaite
+#         Enthalpy of formation:        -1139.74 kJ/mol
         -analytic -2.0411e+2 -1.2809e-1 2.2197e+3 9.1186e+1 3.4697e+1
 #       -Range:  0-300
 
 Ettringite
         Ca6Al2(SO4)3(OH)12:26H2O + 12 H+ = 2 Al+3 + 3 SO4-2 + 6 Ca+2 + 38 H2O
         log_k 62.5362
-	-delta_H -382.451 kJ/mol # Calculated enthalpy of reaction Ettringite
-#	Enthalpy of formation:	-4193 kcal/mol
+          -delta_H -382.451 kJ/mol # Calculated enthalpy of reaction Ettringite
+#         Enthalpy of formation:        -4193 kcal/mol
         -analytic -1.0576e+3 -1.1585e-1 5.958e+4 3.8585e+2 1.0121e+3
 #       -Range:  0-200
 
 Eu
        Eu + 3 H+ + 0.75 O2 = Eu+3 + 1.5 H2O
         log_k 165.1443
-	-delta_H -1025.08 kJ/mol # Calculated enthalpy of reaction Eu
-#	Enthalpy of formation:	0 kJ/mol
+          -delta_H -1025.08 kJ/mol # Calculated enthalpy of reaction Eu
+#         Enthalpy of formation:        0 kJ/mol
         -analytic -6.5749e+1 -2.8921e-2 5.4018e+4 2.3561e+1 8.4292e+2
 #       -Range:  0-300
 
 Eu(IO3)3:2H2O
        Eu(IO3)3:2H2O = Eu+3 + 2 H2O + 3 IO3-
         log_k -11.6999
-	-delta_H 20.8847 kJ/mol # Calculated enthalpy of reaction Eu(IO3)3:2H2O
-#	Enthalpy of formation:	-1861.99 kJ/mol
+          -delta_H 20.8847 kJ/mol # Calculated enthalpy of reaction Eu(IO3)3:2H2O
+#         Enthalpy of formation:        -1861.99 kJ/mol
         -analytic -3.4616e+1 -1.9914e-2 -1.1966e+3 1.3276e+1 -2.0308e+1
 #       -Range:  0-200
 
 Eu(NO3)3:6H2O
        Eu(NO3)3:6H2O = Eu+3 + 3 NO3- + 6 H2O
         log_k 1.3082
-	-delta_H 15.2254 kJ/mol # Calculated enthalpy of reaction Eu(NO3)3:6H2O
-#	Enthalpy of formation:	-2956.11 kJ/mol
+          -delta_H 15.2254 kJ/mol # Calculated enthalpy of reaction Eu(NO3)3:6H2O
+#         Enthalpy of formation:        -2956.11 kJ/mol
         -analytic -1.3205e+2 -2.0427e-2 3.9623e+3 5.0976e+1 6.7332e+1
 #       -Range:  0-200
 
 Eu(OH)2.5Cl.5
        Eu(OH)2.5Cl.5 + 2.5 H+ = 0.5 Cl- + Eu+3 + 2.5 H2O
         log_k 12.5546
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Eu(OH)2.5Cl.5
-#	Enthalpy of formation:	0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Eu(OH)2.5Cl.5
+#         Enthalpy of formation:        0 kcal/mol
 
 Eu(OH)2Cl
        Eu(OH)2Cl + 2 H+ = Cl- + Eu+3 + 2 H2O
         log_k 8.7974
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Eu(OH)2Cl
-#	Enthalpy of formation:	0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Eu(OH)2Cl
+#         Enthalpy of formation:        0 kcal/mol
 
 Eu(OH)3
        Eu(OH)3 + 3 H+ = Eu+3 + 3 H2O
         log_k 15.3482
-	-delta_H -126.897 kJ/mol # Calculated enthalpy of reaction Eu(OH)3
-#	Enthalpy of formation:	-1336.04 kJ/mol
+          -delta_H -126.897 kJ/mol # Calculated enthalpy of reaction Eu(OH)3
+#         Enthalpy of formation:        -1336.04 kJ/mol
         -analytic -6.3077e+1 -6.1421e-3 8.7323e+3 2.0595e+1 1.4831e+2
 #       -Range:  0-200
 
 Eu2(CO3)3:3H2O
        Eu2(CO3)3:3H2O + 3 H+ = 2 Eu+3 + 3 H2O + 3 HCO3-
         log_k -5.8707
-	-delta_H -137.512 kJ/mol # Calculated enthalpy of reaction Eu2(CO3)3:3H2O
-#	Enthalpy of formation:	-4000.65 kJ/mol
+          -delta_H -137.512 kJ/mol # Calculated enthalpy of reaction Eu2(CO3)3:3H2O
+#         Enthalpy of formation:        -4000.65 kJ/mol
         -analytic -1.4134e+2 -4.024e-2 9.5883e+3 4.6591e+1 1.6287e+2
 #       -Range:  0-200
 
 Eu2(SO4)3:8H2O
        Eu2(SO4)3:8H2O = 2 Eu+3 + 3 SO4-2 + 8 H2O
         log_k -10.8524
-	-delta_H -86.59 kJ/mol # Calculated enthalpy of reaction Eu2(SO4)3:8H2O
-#	Enthalpy of formation:	-6139.77 kJ/mol
+          -delta_H -86.59 kJ/mol # Calculated enthalpy of reaction Eu2(SO4)3:8H2O
+#         Enthalpy of formation:        -6139.77 kJ/mol
         -analytic -5.6582e+1 -3.8846e-2 3.3821e+3 1.8561e+1 5.7452e+1
 #       -Range:  0-200
 
 Eu2O3(cubic)
        Eu2O3 + 6 H+ = 2 Eu+3 + 3 H2O
         log_k 51.7818
-	-delta_H -406.403 kJ/mol # Calculated enthalpy of reaction Eu2O3(cubic)
-#	Enthalpy of formation:	-1661.96 kJ/mol
+          -delta_H -406.403 kJ/mol # Calculated enthalpy of reaction Eu2O3(cubic)
+#         Enthalpy of formation:        -1661.96 kJ/mol
         -analytic -5.3469e+1 -1.2554e-2 2.1925e+4 1.4324e+1 3.7233e+2
 #       -Range:  0-200
 
 Eu2O3(monoclinic)
        Eu2O3 + 6 H+ = 2 Eu+3 + 3 H2O
         log_k 53.3936
-	-delta_H -417.481 kJ/mol # Calculated enthalpy of reaction Eu2O3(monoclinic)
-#	Enthalpy of formation:	-1650.88 kJ/mol
+          -delta_H -417.481 kJ/mol # Calculated enthalpy of reaction Eu2O3(monoclinic)
+#         Enthalpy of formation:        -1650.88 kJ/mol
         -analytic -5.4022e+1 -1.2627e-2 2.2508e+4 1.4416e+1 3.8224e+2
 #       -Range:  0-200
 
 Eu3O4
        Eu3O4 + 8 H+ = Eu+2 + 2 Eu+3 + 4 H2O
         log_k 87.0369
-	-delta_H -611.249 kJ/mol # Calculated enthalpy of reaction Eu3O4
-#	Enthalpy of formation:	-2270.56 kJ/mol
+          -delta_H -611.249 kJ/mol # Calculated enthalpy of reaction Eu3O4
+#         Enthalpy of formation:        -2270.56 kJ/mol
         -analytic -1.1829e+2 -2.0354e-2 3.4981e+4 3.8007e+1 5.9407e+2
 #       -Range:  0-200
 
 EuBr3
        EuBr3 = Eu+3 + 3 Br-
         log_k 29.8934
-	-delta_H -217.166 kJ/mol # Calculated enthalpy of reaction EuBr3
-#	Enthalpy of formation:	-752.769 kJ/mol
+          -delta_H -217.166 kJ/mol # Calculated enthalpy of reaction EuBr3
+#         Enthalpy of formation:        -752.769 kJ/mol
         -analytic 6.0207e+1 -2.5234e-2 6.6823e+3 -1.8276e+1 1.1345e+2
 #       -Range:  0-200
 
 EuCl2
        EuCl2 = Eu+2 + 2 Cl-
         log_k 5.923
-	-delta_H -39.2617 kJ/mol # Calculated enthalpy of reaction EuCl2
-#	Enthalpy of formation:	-822.5 kJ/mol
+          -delta_H -39.2617 kJ/mol # Calculated enthalpy of reaction EuCl2
+#         Enthalpy of formation:        -822.5 kJ/mol
         -analytic -2.5741e+1 -2.4956e-2 1.5713e+3 1.367e+1 2.6691e+1
 #       -Range:  0-200
 
 EuCl3
        EuCl3 = Eu+3 + 3 Cl-
         log_k 19.7149
-	-delta_H -170.861 kJ/mol # Calculated enthalpy of reaction EuCl3
-#	Enthalpy of formation:	-935.803 kJ/mol
+          -delta_H -170.861 kJ/mol # Calculated enthalpy of reaction EuCl3
+#         Enthalpy of formation:        -935.803 kJ/mol
         -analytic 3.2865e+1 -3.1877e-2 4.9792e+3 -8.2294e+0 8.4542e+1
 #       -Range:  0-200
 
 EuCl3:6H2O
        EuCl3:6H2O = Eu+3 + 3 Cl- + 6 H2O
         log_k 4.909
-	-delta_H -40.0288 kJ/mol # Calculated enthalpy of reaction EuCl3:6H2O
-#	Enthalpy of formation:	-2781.66 kJ/mol
+          -delta_H -40.0288 kJ/mol # Calculated enthalpy of reaction EuCl3:6H2O
+#         Enthalpy of formation:        -2781.66 kJ/mol
         -analytic -1.0987e+2 -2.9851e-2 4.9991e+3 4.3198e+1 8.493e+1
 #       -Range:  0-200
 
 EuF3:0.5H2O
        EuF3:0.5H2O = 0.5 H2O + Eu+3 + 3 F-
         log_k -16.4847
-	-delta_H 0 # Not possible to calculate enthalpy of reaction EuF3:0.5H2O
-#	Enthalpy of formation:	0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction EuF3:0.5H2O
+#         Enthalpy of formation:        0 kcal/mol
 
 EuO
        EuO + 2 H+ = Eu+2 + H2O
         log_k 37.48
-	-delta_H -221.196 kJ/mol # Calculated enthalpy of reaction EuO
-#	Enthalpy of formation:	-592.245 kJ/mol
+          -delta_H -221.196 kJ/mol # Calculated enthalpy of reaction EuO
+#         Enthalpy of formation:        -592.245 kJ/mol
         -analytic -8.9517e+1 -1.7523e-2 1.4385e+4 3.3933e+1 2.2449e+2
 #       -Range:  0-300
 
 EuOCl
        EuOCl + 2 H+ = Cl- + Eu+3 + H2O
         log_k 15.6683
-	-delta_H -147.173 kJ/mol # Calculated enthalpy of reaction EuOCl
-#	Enthalpy of formation:	-911.17 kJ/mol
+          -delta_H -147.173 kJ/mol # Calculated enthalpy of reaction EuOCl
+#         Enthalpy of formation:        -911.17 kJ/mol
         -analytic -7.7446e+0 -1.496e-2 6.6242e+3 2.2813e+0 1.1249e+2
 #       -Range:  0-200
 
 EuOHCO3
        EuOHCO3 + 2 H+ = Eu+3 + H2O + HCO3-
         log_k 2.5239
-	-delta_H 0 # Not possible to calculate enthalpy of reaction EuOHCO3
-#	Enthalpy of formation:	0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction EuOHCO3
+#         Enthalpy of formation:        0 kcal/mol
 
 EuPO4:10H2O
        EuPO4:10H2O + H+ = Eu+3 + HPO4-2 + 10 H2O
         log_k -12.0782
-	-delta_H 0 # Not possible to calculate enthalpy of reaction EuPO4:10H2O
-#	Enthalpy of formation:	0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction EuPO4:10H2O
+#         Enthalpy of formation:        0 kcal/mol
 
 EuS
        EuS + H+ = Eu+2 + HS-
         log_k 14.9068
-	-delta_H -96.4088 kJ/mol # Calculated enthalpy of reaction EuS
-#	Enthalpy of formation:	-447.302 kJ/mol
+          -delta_H -96.4088 kJ/mol # Calculated enthalpy of reaction EuS
+#         Enthalpy of formation:        -447.302 kJ/mol
         -analytic -4.1026e+1 -1.5582e-2 5.7842e+3 1.6639e+1 9.8238e+1
 #       -Range:  0-200
 
 EuSO4
        EuSO4 = Eu+2 + SO4-2
         log_k -8.8449
-	-delta_H 33.873 kJ/mol # Calculated enthalpy of reaction EuSO4
-#	Enthalpy of formation:	-1471.08 kJ/mol
+          -delta_H 33.873 kJ/mol # Calculated enthalpy of reaction EuSO4
+#         Enthalpy of formation:        -1471.08 kJ/mol
         -analytic 3.0262e-1 -1.7571e-2 -3.0392e+3 2.5356e+0 -5.161e+1
 #       -Range:  0-200
 
 Eucryptite
         LiAlSiO4 + 4 H+ = Al+3 + Li+ + SiO2 + 2 H2O
         log_k 13.6106
-	-delta_H -141.818 kJ/mol # Calculated enthalpy of reaction Eucryptite
-#	Enthalpy of formation:	-2124.41 kJ/mol
+          -delta_H -141.818 kJ/mol # Calculated enthalpy of reaction Eucryptite
+#         Enthalpy of formation:        -2124.41 kJ/mol
         -analytic -2.2213e+0 -8.2498e-3 6.4838e+3 -1.4183e+0 1.0117e+2
 #       -Range:  0-300
 
 Fayalite
         Fe2SiO4 + 4 H+ = SiO2 + 2 Fe+2 + 2 H2O
         log_k 19.1113
-	-delta_H -152.256 kJ/mol # Calculated enthalpy of reaction Fayalite
-#	Enthalpy of formation:	-354.119 kcal/mol
+          -delta_H -152.256 kJ/mol # Calculated enthalpy of reaction Fayalite
+#         Enthalpy of formation:        -354.119 kcal/mol
         -analytic 1.3853e+1 -3.5501e-3 7.1496e+3 -6.871e+0 -6.331e+4
 #       -Range:  0-300
 
 Fe
        Fe + 2 H+ + 0.5 O2 = Fe+2 + H2O
         log_k 59.0325
-	-delta_H -372.029 kJ/mol # Calculated enthalpy of reaction Fe
-#	Enthalpy of formation:	0 kcal/mol
+          -delta_H -372.029 kJ/mol # Calculated enthalpy of reaction Fe
+#         Enthalpy of formation:        0 kcal/mol
         -analytic -6.2882e+1 -2.0379e-2 2.069e+4 2.3673e+1 3.2287e+2
 #       -Range:  0-300
 
 Fe(OH)2
        Fe(OH)2 + 2 H+ = Fe+2 + 2 H2O
         log_k 13.9045
-	-delta_H -95.4089 kJ/mol # Calculated enthalpy of reaction Fe(OH)2
-#	Enthalpy of formation:	-568.525 kJ/mol
+          -delta_H -95.4089 kJ/mol # Calculated enthalpy of reaction Fe(OH)2
+#         Enthalpy of formation:        -568.525 kJ/mol
         -analytic -8.6666e+1 -1.844e-2 7.5723e+3 3.2597e+1 1.1818e+2
 #       -Range:  0-300
 
 Fe(OH)3
        Fe(OH)3 + 3 H+ = Fe+3 + 3 H2O
         log_k 5.6556
-	-delta_H -84.0824 kJ/mol # Calculated enthalpy of reaction Fe(OH)3
-#	Enthalpy of formation:	-823.013 kJ/mol
+          -delta_H -84.0824 kJ/mol # Calculated enthalpy of reaction Fe(OH)3
+#         Enthalpy of formation:        -823.013 kJ/mol
         -analytic -1.3316e+2 -3.1284e-2 7.9753e+3 4.9052e+1 1.2449e+2
 #       -Range:  0-300
 
 Fe2(SO4)3
        Fe2(SO4)3 = 2 Fe+3 + 3 SO4-2
         log_k 3.2058
-	-delta_H -250.806 kJ/mol # Calculated enthalpy of reaction Fe2(SO4)3
-#	Enthalpy of formation:	-2577.16 kJ/mol
+          -delta_H -250.806 kJ/mol # Calculated enthalpy of reaction Fe2(SO4)3
+#         Enthalpy of formation:        -2577.16 kJ/mol
         -analytic -5.8649e+2 -2.3718e-1 2.2736e+4 2.3601e+2 3.5495e+2
 #       -Range:  0-300
 
 FeF2
        FeF2 = Fe+2 + 2 F-
         log_k -2.3817
-	-delta_H -51.6924 kJ/mol # Calculated enthalpy of reaction FeF2
-#	Enthalpy of formation:	-711.26 kJ/mol
+          -delta_H -51.6924 kJ/mol # Calculated enthalpy of reaction FeF2
+#         Enthalpy of formation:        -711.26 kJ/mol
         -analytic -2.5687e+2 -8.4091e-2 8.4262e+3 1.0154e+2 1.3156e+2
 #       -Range:  0-300
 
 FeF3
        FeF3 = Fe+3 + 3 F-
         log_k -19.2388
-	-delta_H -13.8072 kJ/mol # Calculated enthalpy of reaction FeF3
-#	Enthalpy of formation:	-249 kcal/mol
+          -delta_H -13.8072 kJ/mol # Calculated enthalpy of reaction FeF3
+#         Enthalpy of formation:        -249 kcal/mol
         -analytic -1.6215e+1 -3.745e-2 -1.8926e+3 5.8485e+0 -3.2134e+1
 #       -Range:  0-200
 
 FeO
        FeO + 2 H+ = Fe+2 + H2O
         log_k 13.5318
-	-delta_H -106.052 kJ/mol # Calculated enthalpy of reaction FeO
-#	Enthalpy of formation:	-65.02 kcal/mol
+          -delta_H -106.052 kJ/mol # Calculated enthalpy of reaction FeO
+#         Enthalpy of formation:        -65.02 kcal/mol
         -analytic -7.875e+1 -1.8268e-2 7.6852e+3 2.9074e+1 1.1994e+2
 #       -Range:  0-300
 
 FeSO4
        FeSO4 = Fe+2 + SO4-2
         log_k 2.6565
-	-delta_H -73.0878 kJ/mol # Calculated enthalpy of reaction FeSO4
-#	Enthalpy of formation:	-928.771 kJ/mol
+          -delta_H -73.0878 kJ/mol # Calculated enthalpy of reaction FeSO4
+#         Enthalpy of formation:        -928.771 kJ/mol
         -analytic -2.0794e+2 -7.6891e-2 7.8705e+3 8.3685e+1 1.2287e+2
 #       -Range:  0-300
 
 FeV2O4
        FeV2O4 + 8 H+ = Fe+2 + 2 V+3 + 4 H2O
         log_k 280.5528
-	-delta_H -1733.42 kJ/mol # Calculated enthalpy of reaction FeV2O4
-#	Enthalpy of formation:	-5.8 kcal/mol
+          -delta_H -1733.42 kJ/mol # Calculated enthalpy of reaction FeV2O4
+#         Enthalpy of formation:        -5.8 kcal/mol
         -analytic -1.6736e+2 -1.9398e-2 9.5736e+4 5.3582e+1 1.6258e+3
 #       -Range:  0-200
 
 Ferrite-Ca
         CaFe2O4 + 8 H+ = Ca+2 + 2 Fe+3 + 4 H2O
         log_k 21.5217
-	-delta_H -264.738 kJ/mol # Calculated enthalpy of reaction Ferrite-Ca
-#	Enthalpy of formation:	-363.494 kcal/mol
+          -delta_H -264.738 kJ/mol # Calculated enthalpy of reaction Ferrite-Ca
+#         Enthalpy of formation:        -363.494 kcal/mol
         -analytic -2.8472e+2 -7.587e-2 2.0688e+4 1.0485e+2 3.2289e+2
 #       -Range:  0-300
 
 Ferrite-Cu
         CuFe2O4 + 8 H+ = Cu+2 + 2 Fe+3 + 4 H2O
         log_k 10.316
-	-delta_H -211.647 kJ/mol # Calculated enthalpy of reaction Ferrite-Cu
-#	Enthalpy of formation:	-965.178 kJ/mol
+          -delta_H -211.647 kJ/mol # Calculated enthalpy of reaction Ferrite-Cu
+#         Enthalpy of formation:        -965.178 kJ/mol
         -analytic -3.1271e+2 -7.9976e-2 1.8818e+4 1.1466e+2 2.9374e+2
 #       -Range:  0-300
 
 Ferrite-Dicalcium
         Ca2Fe2O5 + 10 H+ = 2 Ca+2 + 2 Fe+3 + 5 H2O
         log_k 56.8331
-	-delta_H -475.261 kJ/mol # Calculated enthalpy of reaction Ferrite-Dicalcium
-#	Enthalpy of formation:	-2139.26 kJ/mol
+          -delta_H -475.261 kJ/mol # Calculated enthalpy of reaction Ferrite-Dicalcium
+#         Enthalpy of formation:        -2139.26 kJ/mol
         -analytic -3.6277e+2 -9.5015e-2 3.3898e+4 1.3506e+2 5.2906e+2
 #       -Range:  0-300
 
 Ferrite-Mg
         MgFe2O4 + 8 H+ = Mg+2 + 2 Fe+3 + 4 H2O
         log_k 21.0551
-	-delta_H -280.056 kJ/mol # Calculated enthalpy of reaction Ferrite-Mg
-#	Enthalpy of formation:	-1428.42 kJ/mol
+          -delta_H -280.056 kJ/mol # Calculated enthalpy of reaction Ferrite-Mg
+#         Enthalpy of formation:        -1428.42 kJ/mol
         -analytic -2.8297e+2 -7.482e-2 2.1333e+4 1.0295e+2 3.3296e+2
 #       -Range:  0-300
 
 Ferrite-Zn
         ZnFe2O4 + 8 H+ = Zn+2 + 2 Fe+3 + 4 H2O
         log_k 11.7342
-	-delta_H -226.609 kJ/mol # Calculated enthalpy of reaction Ferrite-Zn
-#	Enthalpy of formation:	-1169.29 kJ/mol
+          -delta_H -226.609 kJ/mol # Calculated enthalpy of reaction Ferrite-Zn
+#         Enthalpy of formation:        -1169.29 kJ/mol
         -analytic -2.9809e+2 -7.7263e-2 1.9067e+4 1.0866e+2 2.9761e+2
 #       -Range:  0-300
 
 Ferroselite
         FeSe2 + 0.5 H2O = 0.25 O2 + Fe+3 + H+ + 2 Se-2
         log_k -80.7998
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Ferroselite
-#	Enthalpy of formation:	-25 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Ferroselite
+#         Enthalpy of formation:        -25 kcal/mol
         -analytic -7.2971e+1 -2.4992e-2 -1.6246e+4 2.186e+1 -2.5348e+2
 #       -Range:  0-300
 
 Ferrosilite
         FeSiO3 + 2 H+ = Fe+2 + H2O + SiO2
         log_k 7.4471
-	-delta_H -60.6011 kJ/mol # Calculated enthalpy of reaction Ferrosilite
-#	Enthalpy of formation:	-285.658 kcal/mol
+          -delta_H -60.6011 kJ/mol # Calculated enthalpy of reaction Ferrosilite
+#         Enthalpy of formation:        -285.658 kcal/mol
         -analytic 9.0041e+0 3.7917e-3 5.1625e+3 -6.3009e+0 -3.9565e+5
 #       -Range:  0-300
 
 Fluorapatite
         Ca5(PO4)3F + 3 H+ = F- + 3 HPO4-2 + 5 Ca+2
         log_k -24.994
-	-delta_H -90.8915 kJ/mol # Calculated enthalpy of reaction Fluorapatite
-#	Enthalpy of formation:	-6836.12 kJ/mol
+          -delta_H -90.8915 kJ/mol # Calculated enthalpy of reaction Fluorapatite
+#         Enthalpy of formation:        -6836.12 kJ/mol
         -analytic -9.3648e+2 -3.2688e-1 2.4398e+4 3.7461e+2 3.8098e+2
 #       -Range:  0-300
 
 Fluorite
         CaF2 = Ca+2 + 2 F-
         log_k -10.037
-	-delta_H 12.1336 kJ/mol # Calculated enthalpy of reaction Fluorite
-#	Enthalpy of formation:	-293 kcal/mol
+          -delta_H 12.1336 kJ/mol # Calculated enthalpy of reaction Fluorite
+#         Enthalpy of formation:        -293 kcal/mol
         -analytic -2.5036e+2 -8.4183e-2 4.9525e+3 1.0054e+2 7.7353e+1
 #       -Range:  0-300
 
 Forsterite
         Mg2SiO4 + 4 H+ = SiO2 + 2 H2O + 2 Mg+2
         log_k 27.8626
-	-delta_H -205.614 kJ/mol # Calculated enthalpy of reaction Forsterite
-#	Enthalpy of formation:	-520 kcal/mol
+          -delta_H -205.614 kJ/mol # Calculated enthalpy of reaction Forsterite
+#         Enthalpy of formation:        -520 kcal/mol
         -analytic -7.6195e+1 -1.4013e-2 1.4763e+4 2.509e+1 -3.0379e+5
 #       -Range:  0-300
 
 Foshagite
         Ca4Si3O9(OH)2:0.5H2O + 8 H+ = 3 SiO2 + 4 Ca+2 + 5.5 H2O
         log_k 65.921
-	-delta_H -359.839 kJ/mol # Calculated enthalpy of reaction Foshagite
-#	Enthalpy of formation:	-1438.27 kcal/mol
+          -delta_H -359.839 kJ/mol # Calculated enthalpy of reaction Foshagite
+#         Enthalpy of formation:        -1438.27 kcal/mol
         -analytic 2.9983e+1 5.5272e-3 2.3427e+4 -1.3879e+1 -8.9461e+5
 #       -Range:  0-300
 
 Frankdicksonite
         BaF2 = Ba+2 + 2 F-
         log_k -5.76
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Frankdicksonite
-#	Enthalpy of formation:	0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Frankdicksonite
+#         Enthalpy of formation:        0 kcal/mol
 
 Freboldite
         CoSe = Co+2 + Se-2
         log_k -24.3358
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Freboldite
-#	Enthalpy of formation:	-15.295 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Freboldite
+#         Enthalpy of formation:        -15.295 kcal/mol
         -analytic -1.3763e+1 -1.6924e-3 -3.6938e+3 9.3574e-1 -6.2723e+1
 #       -Range:  0-200
 
 Ga
        Ga + 3 H+ + 0.75 O2 = Ga+3 + 1.5 H2O
         log_k 92.3567
-	-delta_H -631.368 kJ/mol # Calculated enthalpy of reaction Ga
-#	Enthalpy of formation:	0 kJ/mol
+          -delta_H -631.368 kJ/mol # Calculated enthalpy of reaction Ga
+#         Enthalpy of formation:        0 kJ/mol
         -analytic -1.3027e+2 -3.9539e-2 3.6027e+4 4.628e+1 -8.5461e+4
 #       -Range:  0-300
 
 Galena
         PbS + H+ = HS- + Pb+2
         log_k -14.8544
-	-delta_H 83.1361 kJ/mol # Calculated enthalpy of reaction Galena
-#	Enthalpy of formation:	-23.5 kcal/mol
+          -delta_H 83.1361 kJ/mol # Calculated enthalpy of reaction Galena
+#         Enthalpy of formation:        -23.5 kcal/mol
         -analytic -1.2124e+2 -4.3477e-2 -1.6463e+3 5.0454e+1 -2.5654e+1
 #       -Range:  0-300
 
 Gaylussite
         CaNa2(CO3)2:5H2O + 2 H+ = Ca+2 + 2 HCO3- + 2 Na+ + 5 H2O
         log_k 11.1641
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Gaylussite
-#	Enthalpy of formation:	0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Gaylussite
+#         Enthalpy of formation:        0 kcal/mol
 
 Gd
        Gd + 3 H+ + 0.75 O2 = Gd+3 + 1.5 H2O
         log_k 180.7573
-	-delta_H -1106.67 kJ/mol # Calculated enthalpy of reaction Gd
-#	Enthalpy of formation:	0 kJ/mol
+          -delta_H -1106.67 kJ/mol # Calculated enthalpy of reaction Gd
+#         Enthalpy of formation:        0 kJ/mol
         -analytic -3.3949e+2 -6.5698e-2 7.4278e+4 1.2189e+2 -9.7055e+5
 #       -Range:  0-300
 
 Gd(OH)3
        Gd(OH)3 + 3 H+ = Gd+3 + 3 H2O
         log_k 15.5852
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Gd(OH)3
-#	Enthalpy of formation:	0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Gd(OH)3
+#         Enthalpy of formation:        0 kcal/mol
 
 Gd(OH)3(am)
        Gd(OH)3 + 3 H+ = Gd+3 + 3 H2O
         log_k 17.9852
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Gd(OH)3(am)
-#	Enthalpy of formation:	0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Gd(OH)3(am)
+#         Enthalpy of formation:        0 kcal/mol
 
 Gd2(CO3)3
        Gd2(CO3)3 + 3 H+ = 2 Gd+3 + 3 HCO3-
         log_k -3.7136
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Gd2(CO3)3
-#	Enthalpy of formation:	0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Gd2(CO3)3
+#         Enthalpy of formation:        0 kcal/mol
 
 Gd2O3
        Gd2O3 + 6 H+ = 2 Gd+3 + 3 H2O
         log_k 53.8
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Gd2O3
-#	Enthalpy of formation:	0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Gd2O3
+#         Enthalpy of formation:        0 kcal/mol
 
 GdF3:.5H2O
        GdF3:.5H2O = 0.5 H2O + Gd+3 + 3 F-
         log_k -16.9
-	-delta_H 0 # Not possible to calculate enthalpy of reaction GdF3:.5H2O
-#	Enthalpy of formation:	0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction GdF3:.5H2O
+#         Enthalpy of formation:        0 kcal/mol
 
 GdPO4:10H2O
        GdPO4:10H2O + H+ = Gd+3 + HPO4-2 + 10 H2O
         log_k -11.9782
-	-delta_H 0 # Not possible to calculate enthalpy of reaction GdPO4:10H2O
-#	Enthalpy of formation:	0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction GdPO4:10H2O
+#         Enthalpy of formation:        0 kcal/mol
 
 Gehlenite
         Ca2Al2SiO7 + 10 H+ = SiO2 + 2 Al+3 + 2 Ca+2 + 5 H2O
         log_k 56.2997
-	-delta_H -489.934 kJ/mol # Calculated enthalpy of reaction Gehlenite
-#	Enthalpy of formation:	-951.225 kcal/mol
+          -delta_H -489.934 kJ/mol # Calculated enthalpy of reaction Gehlenite
+#         Enthalpy of formation:        -951.225 kcal/mol
         -analytic -2.1784e+2 -6.72e-2 2.9779e+4 7.8488e+1 4.6473e+2
 #       -Range:  0-300
 
 Gibbsite
         Al(OH)3 + 3 H+ = Al+3 + 3 H2O
         log_k 7.756
-	-delta_H -102.788 kJ/mol # Calculated enthalpy of reaction Gibbsite
-#	Enthalpy of formation:	-309.065 kcal/mol
+          -delta_H -102.788 kJ/mol # Calculated enthalpy of reaction Gibbsite
+#         Enthalpy of formation:        -309.065 kcal/mol
         -analytic -1.1403e+2 -3.6453e-2 7.7236e+3 4.3134e+1 1.2055e+2
 #       -Range:  0-300
 
 Gismondine
         Ca2Al4Si4O16:9H2O + 16 H+ = 2 Ca+2 + 4 Al+3 + 4 SiO2 + 17 H2O
         log_k 41.717
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Gismondine
-#	Enthalpy of formation:	0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Gismondine
+#         Enthalpy of formation:        0 kcal/mol
 
 Glauberite
         Na2Ca(SO4)2 = Ca+2 + 2 Na+ + 2 SO4-2
         log_k -5.469
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Glauberite
-#	Enthalpy of formation:	0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Glauberite
+#         Enthalpy of formation:        0 kcal/mol
 
 Goethite
         FeOOH + 3 H+ = Fe+3 + 2 H2O
         log_k 0.5345
-	-delta_H -61.9291 kJ/mol # Calculated enthalpy of reaction Goethite
-#	Enthalpy of formation:	-559.328 kJ/mol
+          -delta_H -61.9291 kJ/mol # Calculated enthalpy of reaction Goethite
+#         Enthalpy of formation:        -559.328 kJ/mol
         -analytic -6.0331e+1 -1.0847e-2 4.7759e+3 1.9429e+1 8.1122e+1
 #       -Range:  0-200
 
 Greenalite
         Fe3Si2O5(OH)4 + 6 H+ = 2 SiO2 + 3 Fe+2 + 5 H2O
         log_k 22.6701
-	-delta_H -165.297 kJ/mol # Calculated enthalpy of reaction Greenalite
-#	Enthalpy of formation:	-787.778 kcal/mol
+          -delta_H -165.297 kJ/mol # Calculated enthalpy of reaction Greenalite
+#         Enthalpy of formation:        -787.778 kcal/mol
         -analytic -1.4187e+1 -3.8377e-3 1.171e+4 1.6442e+0 -4.829e+5
 #       -Range:  0-300
 
 Grossular
         Ca3Al2(SiO4)3 + 12 H+ = 2 Al+3 + 3 Ca+2 + 3 SiO2 + 6 H2O
         log_k 51.9228
-	-delta_H -432.006 kJ/mol # Calculated enthalpy of reaction Grossular
-#	Enthalpy of formation:	-1582.74 kcal/mol
+          -delta_H -432.006 kJ/mol # Calculated enthalpy of reaction Grossular
+#         Enthalpy of formation:        -1582.74 kcal/mol
         -analytic 2.9389e+1 -2.2478e-2 2.0323e+4 -1.4624e+1 -2.5674e+5
 #       -Range:  0-300
 
 Gypsum
         CaSO4:2H2O = Ca+2 + SO4-2 + 2 H2O
         log_k -4.4823
-	-delta_H -1.66746 kJ/mol # Calculated enthalpy of reaction Gypsum
-#	Enthalpy of formation:	-2022.69 kJ/mol
+          -delta_H -1.66746 kJ/mol # Calculated enthalpy of reaction Gypsum
+#         Enthalpy of formation:        -2022.69 kJ/mol
         -analytic -2.4417e+2 -8.3329e-2 5.5958e+3 9.9301e+1 8.7389e+1
 #       -Range:  0-300
 
 Gyrolite
         Ca2Si3O7(OH)2:1.5H2O + 4 H+ = 2 Ca+2 + 3 SiO2 + 4.5 H2O
         log_k 22.9099
-	-delta_H -82.862 kJ/mol # Calculated enthalpy of reaction Gyrolite
-#	Enthalpy of formation:	-1176.55 kcal/mol
+          -delta_H -82.862 kJ/mol # Calculated enthalpy of reaction Gyrolite
+#         Enthalpy of formation:        -1176.55 kcal/mol
         -analytic -2.4416e+1 1.4646e-2 1.6181e+4 2.3723e+0 -1.5369e+6
 #       -Range:  0-300
 
 HTcO4
        HTcO4 = H+ + TcO4-
         log_k 5.9566
-	-delta_H -12.324 kJ/mol # Calculated enthalpy of reaction HTcO4
-#	Enthalpy of formation:	-703.945 kJ/mol
+          -delta_H -12.324 kJ/mol # Calculated enthalpy of reaction HTcO4
+#         Enthalpy of formation:        -703.945 kJ/mol
         -analytic 3.0005e+1 7.6416e-3 -5.3546e+1 -1.0568e+1 -9.1953e-1
 #       -Range:  0-200
 
 Haiweeite
         Ca(UO2)2(Si2O5)3:5H2O + 6 H+ = Ca+2 + 2 UO2+2 + 6 SiO2 + 8 H2O
         log_k -7.0413
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Haiweeite
-#	Enthalpy of formation:	0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Haiweeite
+#         Enthalpy of formation:        0 kcal/mol
 
 Halite
         NaCl = Cl- + Na+
         log_k 1.5855
-	-delta_H 3.7405 kJ/mol # Calculated enthalpy of reaction Halite
-#	Enthalpy of formation:	-98.26 kcal/mol
+          -delta_H 3.7405 kJ/mol # Calculated enthalpy of reaction Halite
+#         Enthalpy of formation:        -98.26 kcal/mol
         -analytic -1.0163e+2 -3.4761e-2 2.2796e+3 4.2802e+1 3.5602e+1
 #       -Range:  0-300
 
 Hatrurite
         Ca3SiO5 + 6 H+ = SiO2 + 3 Ca+2 + 3 H2O
         log_k 73.4056
-	-delta_H -434.684 kJ/mol # Calculated enthalpy of reaction Hatrurite
-#	Enthalpy of formation:	-700.234 kcal/mol
+          -delta_H -434.684 kJ/mol # Calculated enthalpy of reaction Hatrurite
+#         Enthalpy of formation:        -700.234 kcal/mol
         -analytic -4.5448e+1 -1.9998e-2 2.38e+4 1.8494e+1 -7.3385e+4
 #       -Range:  0-300
 
 Hausmannite
         Mn3O4 + 8 H+ = Mn+2 + 2 Mn+3 + 4 H2O
         log_k 10.1598
-	-delta_H -268.121 kJ/mol # Calculated enthalpy of reaction Hausmannite
-#	Enthalpy of formation:	-1387.83 kJ/mol
+          -delta_H -268.121 kJ/mol # Calculated enthalpy of reaction Hausmannite
+#         Enthalpy of formation:        -1387.83 kJ/mol
         -analytic -2.06e+2 -2.2214e-2 2.016e+4 6.27e+1 3.1464e+2
 #       -Range:  0-300
 
 Heazlewoodite
         Ni3S2 + 4 H+ + 0.5 O2 = H2O + 2 HS- + 3 Ni+2
         log_k 28.2477
-	-delta_H -270.897 kJ/mol # Calculated enthalpy of reaction Heazlewoodite
-#	Enthalpy of formation:	-203.012 kJ/mol
+          -delta_H -270.897 kJ/mol # Calculated enthalpy of reaction Heazlewoodite
+#         Enthalpy of formation:        -203.012 kJ/mol
         -analytic -3.5439e+2 -1.174e-1 2.1811e+4 1.3919e+2 3.4044e+2
 #       -Range:  0-300
 
 Hedenbergite
         CaFe(SiO3)2 + 4 H+ = Ca+2 + Fe+2 + 2 H2O + 2 SiO2
         log_k 19.606
-	-delta_H -124.507 kJ/mol # Calculated enthalpy of reaction Hedenbergite
-#	Enthalpy of formation:	-678.276 kcal/mol
+          -delta_H -124.507 kJ/mol # Calculated enthalpy of reaction Hedenbergite
+#         Enthalpy of formation:        -678.276 kcal/mol
         -analytic -1.9473e+1 1.5288e-3 1.291e+4 2.1729e+0 -9.0058e+5
 #       -Range:  0-300
 
 Hematite
         Fe2O3 + 6 H+ = 2 Fe+3 + 3 H2O
         log_k 0.1086
-	-delta_H -129.415 kJ/mol # Calculated enthalpy of reaction Hematite
-#	Enthalpy of formation:	-197.72 kcal/mol
+          -delta_H -129.415 kJ/mol # Calculated enthalpy of reaction Hematite
+#         Enthalpy of formation:        -197.72 kcal/mol
         -analytic -2.2015e+2 -6.029e-2 1.1812e+4 8.0253e+1 1.8438e+2
 #       -Range:  0-300
 
 Hercynite
         FeAl2O4 + 8 H+ = Fe+2 + 2 Al+3 + 4 H2O
         log_k 28.8484
-	-delta_H -345.961 kJ/mol # Calculated enthalpy of reaction Hercynite
-#	Enthalpy of formation:	-1966.45 kJ/mol
+          -delta_H -345.961 kJ/mol # Calculated enthalpy of reaction Hercynite
+#         Enthalpy of formation:        -1966.45 kJ/mol
         -analytic -3.1848e+2 -7.9501e-2 2.5892e+4 1.1483e+2 4.0412e+2
 #       -Range:  0-300
 
 Herzenbergite
         SnS + H+ = HS- + Sn+2
         log_k -15.5786
-	-delta_H 81.6466 kJ/mol # Calculated enthalpy of reaction Herzenbergite
-#	Enthalpy of formation:	-25.464 kcal/mol
+          -delta_H 81.6466 kJ/mol # Calculated enthalpy of reaction Herzenbergite
+#         Enthalpy of formation:        -25.464 kcal/mol
         -analytic -1.3576e+2 -4.6594e-2 -1.1572e+3 5.574e+1 -1.8018e+1
 #       -Range:  0-300
 
@@ -12721,2915 +12721,2915 @@ Heulandite
 #        Ba.065Sr.175Ca.585K.132Na.383Al2.165Si6.835O18:6 +8.6600 H+  =  + 0.0650 Ba++ + 0.1320 K+ + 0.1750 Sr++ + 0.3830 Na+ + 0.5850 Ca++ + 2.1650 Al+++ + 6.8350 SiO2 + 10.3300 H2O
         Ba.065Sr.175Ca.585K.132Na.383Al2.165Si6.835O18:6H2O + 8.66 H+ = 0.065 Ba+2 + 0.132 K+ + 0.175 Sr+2 + 0.383 Na+ + 0.585 Ca+2 + 2.165 Al+3 + 6.835 SiO2 + 10.33 H2O
         log_k 3.3506
-	-delta_H -97.2942 kJ/mol # Calculated enthalpy of reaction Heulandite
-#	Enthalpy of formation:	-10594.5 kJ/mol
+          -delta_H -97.2942 kJ/mol # Calculated enthalpy of reaction Heulandite
+#         Enthalpy of formation:        -10594.5 kJ/mol
         -analytic -1.8364e+1 2.7879e-2 2.8426e+4 -1.7427e+1 -3.4723e+6
 #       -Range:  0-300
 
 Hexahydrite
         MgSO4:6H2O = Mg+2 + SO4-2 + 6 H2O
         log_k -1.7268
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Hexahydrite
-#	Enthalpy of formation:	0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Hexahydrite
+#         Enthalpy of formation:        0 kcal/mol
 
 Hf(s)
        Hf + 4 H+ + O2 = Hf+4 + 2 H2O
         log_k 189.9795
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Hf
-#	Enthalpy of formation:	-0.003 kJ/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Hf
+#         Enthalpy of formation:        -0.003 kJ/mol
 
 HfB2
        HfB2 + 2.75 H+ + 2.25 H2O = 0.75 B(OH)3 + Hf+4 + 1.25 BH4-
         log_k 55.7691
-	-delta_H 0 # Not possible to calculate enthalpy of reaction HfB2
-#	Enthalpy of formation:	-78.6 kJ/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction HfB2
+#         Enthalpy of formation:        -78.6 kJ/mol
 
 HfBr2
        HfBr2 + 2 H+ + 0.5 O2 = H2O + Hf+4 + 2 Br-
         log_k 114.9446
-	-delta_H 0 # Not possible to calculate enthalpy of reaction HfBr2
-#	Enthalpy of formation:	-98 kJ/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction HfBr2
+#         Enthalpy of formation:        -98 kJ/mol
 
 HfBr4
        HfBr4 = Hf+4 + 4 Br-
         log_k 48.2921
-	-delta_H 0 # Not possible to calculate enthalpy of reaction HfBr4
-#	Enthalpy of formation:	-183.1 kJ/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction HfBr4
+#         Enthalpy of formation:        -183.1 kJ/mol
 
 HfC
        HfC + 3 H+ + 2 O2 = H2O + HCO3- + Hf+4
         log_k 215.0827
-	-delta_H 0 # Not possible to calculate enthalpy of reaction HfC
-#	Enthalpy of formation:	-54 kJ/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction HfC
+#         Enthalpy of formation:        -54 kJ/mol
 
 HfCl2
        HfCl2 + 2 H+ + 0.5 O2 = H2O + Hf+4 + 2 Cl-
         log_k 109.1624
-	-delta_H 0 # Not possible to calculate enthalpy of reaction HfCl2
-#	Enthalpy of formation:	-125 kJ/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction HfCl2
+#         Enthalpy of formation:        -125 kJ/mol
 
 HfCl4
        HfCl4 = Hf+4 + 4 Cl-
         log_k 38.0919
-	-delta_H 0 # Not possible to calculate enthalpy of reaction HfCl4
-#	Enthalpy of formation:	-236.7 kJ/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction HfCl4
+#         Enthalpy of formation:        -236.7 kJ/mol
 
 HfF2
        HfF2 + 2 H+ + 0.5 O2 = H2O + Hf+4 + 2 F-
         log_k 81.7647
-	-delta_H 0 # Not possible to calculate enthalpy of reaction HfF2
-#	Enthalpy of formation:	-235 kJ/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction HfF2
+#         Enthalpy of formation:        -235 kJ/mol
 
 HfF4
        HfF4 = Hf+4 + 4 F-
         log_k -19.2307
-	-delta_H 0 # Not possible to calculate enthalpy of reaction HfF4
-#	Enthalpy of formation:	-461.4 kJ/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction HfF4
+#         Enthalpy of formation:        -461.4 kJ/mol
 
 HfI2
        HfI2 + 2 H+ + 0.5 O2 = H2O + Hf+4 + 2 I-
         log_k 117.4971
-	-delta_H 0 # Not possible to calculate enthalpy of reaction HfI2
-#	Enthalpy of formation:	-65 kJ/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction HfI2
+#         Enthalpy of formation:        -65 kJ/mol
 
 HfI4
        HfI4 = Hf+4 + 4 I-
         log_k 54.1798
-	-delta_H 0 # Not possible to calculate enthalpy of reaction HfI4
-#	Enthalpy of formation:	-118 kJ/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction HfI4
+#         Enthalpy of formation:        -118 kJ/mol
 
 HfN
        HfN + 4 H+ + 0.25 O2 = 0.5 H2O + Hf+4 + NH3
         log_k 69.4646
-	-delta_H 0 # Not possible to calculate enthalpy of reaction HfN
-#	Enthalpy of formation:	-89.3 kJ/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction HfN
+#         Enthalpy of formation:        -89.3 kJ/mol
 
 HfO2
        HfO2 + 4 H+ = Hf+4 + 2 H2O
         log_k 1.1829
-	-delta_H 0 # Not possible to calculate enthalpy of reaction HfO2
-#	Enthalpy of formation:	-267.1 kJ/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction HfO2
+#         Enthalpy of formation:        -267.1 kJ/mol
 
 HfS2
        HfS2 + 2 H+ = Hf+4 + 2 HS-
         log_k -1.5845
-	-delta_H 0 # Not possible to calculate enthalpy of reaction HfS2
-#	Enthalpy of formation:	-140 kJ/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction HfS2
+#         Enthalpy of formation:        -140 kJ/mol
 
 HfS3
        HfS3 + H+ = HS- + Hf+4 + S2-2
         log_k -18.9936
-	-delta_H 0 # Not possible to calculate enthalpy of reaction HfS3
-#	Enthalpy of formation:	-149 kJ/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction HfS3
+#         Enthalpy of formation:        -149 kJ/mol
 
 Hg2SO4
        Hg2SO4 = Hg2+2 + SO4-2
         log_k -6.117
-	-delta_H 0.30448 kJ/mol # Calculated enthalpy of reaction Hg2SO4
-#	Enthalpy of formation:	-743.09 kJ/mol
+          -delta_H 0.30448 kJ/mol # Calculated enthalpy of reaction Hg2SO4
+#         Enthalpy of formation:        -743.09 kJ/mol
         -analytic -3.2342e+1 -1.9881e-2 1.6292e+3 1.0781e+1 2.7677e+1
 #       -Range:  0-200
 
 Hg2SeO3
        Hg2SeO3 = Hg2+2 + SeO3-2
         log_k -14.2132
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Hg2SeO3
-#	Enthalpy of formation:	0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Hg2SeO3
+#         Enthalpy of formation:        0 kcal/mol
 
 HgSeO3
        HgSeO3 = Hg+2 + SeO3-2
         log_k -13.8957
-	-delta_H 0 # Not possible to calculate enthalpy of reaction HgSeO3
-#	Enthalpy of formation:	0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction HgSeO3
+#         Enthalpy of formation:        0 kcal/mol
 
 Hillebrandite
         Ca2SiO3(OH)2:0.17H2O + 4 H+ = SiO2 + 2 Ca+2 + 3.17 H2O
         log_k 36.819
-	-delta_H -203.074 kJ/mol # Calculated enthalpy of reaction Hillebrandite
-#	Enthalpy of formation:	-637.404 kcal/mol
+          -delta_H -203.074 kJ/mol # Calculated enthalpy of reaction Hillebrandite
+#         Enthalpy of formation:        -637.404 kcal/mol
         -analytic -1.936e+1 -7.5176e-3 1.1947e+4 8.0558e+0 -1.4504e+5
 #       -Range:  0-300
 
 Hinsdalite
         Al3PPbSO8(OH)6 + 7 H+ = HPO4-2 + Pb+2 + SO4-2 + 3 Al+3 + 6 H2O
         log_k 9.8218
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Hinsdalite
-#	Enthalpy of formation:	0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Hinsdalite
+#         Enthalpy of formation:        0 kcal/mol
 
 Ho
        Ho + 3 H+ + 0.75 O2 = Ho+3 + 1.5 H2O
         log_k 182.8097
-	-delta_H -1126.75 kJ/mol # Calculated enthalpy of reaction Ho
-#	Enthalpy of formation:	0 kJ/mol
+          -delta_H -1126.75 kJ/mol # Calculated enthalpy of reaction Ho
+#         Enthalpy of formation:        0 kJ/mol
         -analytic -6.5903e+1 -2.819e-2 5.937e+4 2.3421e+1 9.2643e+2
 #       -Range:  0-300
 
 Ho(OH)3
        Ho(OH)3 + 3 H+ = Ho+3 + 3 H2O
         log_k 15.3852
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Ho(OH)3
-#	Enthalpy of formation:	0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Ho(OH)3
+#         Enthalpy of formation:        0 kcal/mol
 
 Ho(OH)3(am)
        Ho(OH)3 + 3 H+ = Ho+3 + 3 H2O
         log_k 17.7852
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Ho(OH)3(am)
-#	Enthalpy of formation:	0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Ho(OH)3(am)
+#         Enthalpy of formation:        0 kcal/mol
 
 Ho2(CO3)3
        Ho2(CO3)3 + 3 H+ = 2 Ho+3 + 3 HCO3-
         log_k -2.8136
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Ho2(CO3)3
-#	Enthalpy of formation:	0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Ho2(CO3)3
+#         Enthalpy of formation:        0 kcal/mol
 
 Ho2O3
        Ho2O3 + 6 H+ = 2 Ho+3 + 3 H2O
         log_k 47.3
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Ho2O3
-#	Enthalpy of formation:	0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Ho2O3
+#         Enthalpy of formation:        0 kcal/mol
 
 HoF3:.5H2O
        HoF3:.5H2O = 0.5 H2O + Ho+3 + 3 F-
         log_k -16.4
-	-delta_H 0 # Not possible to calculate enthalpy of reaction HoF3:.5H2O
-#	Enthalpy of formation:	0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction HoF3:.5H2O
+#         Enthalpy of formation:        0 kcal/mol
 
 HoPO4:10H2O
        HoPO4:10H2O + H+ = HPO4-2 + Ho+3 + 10 H2O
         log_k -11.8782
-	-delta_H 0 # Not possible to calculate enthalpy of reaction HoPO4:10H2O
-#	Enthalpy of formation:	0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction HoPO4:10H2O
+#         Enthalpy of formation:        0 kcal/mol
 
 Hopeite
         Zn3(PO4)2:4H2O + 2 H+ = 2 HPO4-2 + 3 Zn+2 + 4 H2O
         log_k -10.6563
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Hopeite
-#	Enthalpy of formation:	0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Hopeite
+#         Enthalpy of formation:        0 kcal/mol
 
 Huntite
         CaMg3(CO3)4 + 4 H+ = Ca+2 + 3 Mg+2 + 4 HCO3-
         log_k 10.301
-	-delta_H -171.096 kJ/mol # Calculated enthalpy of reaction Huntite
-#	Enthalpy of formation:	-1082.6 kcal/mol
+          -delta_H -171.096 kJ/mol # Calculated enthalpy of reaction Huntite
+#         Enthalpy of formation:        -1082.6 kcal/mol
         -analytic -6.5e+2 -1.9671e-1 2.4815e+4 2.5688e+2 3.874e+2
 #       -Range:  0-300
 
 Hydroboracite
         MgCaB6O11:6H2O + 4 H+ + H2O = Ca+2 + Mg+2 + 6 B(OH)3
         log_k 20.3631
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Hydroboracite
-#	Enthalpy of formation:	0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Hydroboracite
+#         Enthalpy of formation:        0 kcal/mol
 
 Hydrocerussite
         Pb3(CO3)2(OH)2 + 4 H+ = 2 H2O + 2 HCO3- + 3 Pb+2
         log_k 1.8477
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Hydrocerussite
-#	Enthalpy of formation:	0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Hydrocerussite
+#         Enthalpy of formation:        0 kcal/mol
 
 Hydromagnesite
         Mg5(CO3)4(OH)2:4H2O + 6 H+ = 4 HCO3- + 5 Mg+2 + 6 H2O
         log_k 30.8539
-	-delta_H -289.696 kJ/mol # Calculated enthalpy of reaction Hydromagnesite
-#	Enthalpy of formation:	-1557.09 kcal/mol
+          -delta_H -289.696 kJ/mol # Calculated enthalpy of reaction Hydromagnesite
+#         Enthalpy of formation:        -1557.09 kcal/mol
         -analytic -7.9288e+2 -2.1448e-1 3.6749e+4 3.0888e+2 5.7367e+2
 #       -Range:  0-300
 
 Hydrophilite
         CaCl2 = Ca+2 + 2 Cl-
         log_k 11.7916
-	-delta_H -81.4545 kJ/mol # Calculated enthalpy of reaction Hydrophilite
-#	Enthalpy of formation:	-795.788 kJ/mol
+          -delta_H -81.4545 kJ/mol # Calculated enthalpy of reaction Hydrophilite
+#         Enthalpy of formation:        -795.788 kJ/mol
         -analytic -2.2278e+2 -8.1414e-2 9.0298e+3 9.2349e+1 1.4097e+2
 #       -Range:  0-300
 
 Hydroxylapatite
         Ca5(OH)(PO4)3 + 4 H+ = H2O + 3 HPO4-2 + 5 Ca+2
         log_k -3.0746
-	-delta_H -191.982 kJ/mol # Calculated enthalpy of reaction Hydroxylapatite
-#	Enthalpy of formation:	-6685.52 kJ/mol
+          -delta_H -191.982 kJ/mol # Calculated enthalpy of reaction Hydroxylapatite
+#         Enthalpy of formation:        -6685.52 kJ/mol
         -analytic -8.5221e+2 -2.943e-1 2.8125e+4 3.4044e+2 4.3911e+2
 #       -Range:  0-300
 
 Hydrozincite
         Zn5(OH)6(CO3)2 + 8 H+ = 2 HCO3- + 5 Zn+2 + 6 H2O
         log_k 30.3076
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Hydrozincite
-#	Enthalpy of formation:	0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Hydrozincite
+#         Enthalpy of formation:        0 kcal/mol
 
 I2
        I2 + H2O = 0.5 O2 + 2 H+ + 2 I-
         log_k -24.8084
-	-delta_H 165.967 kJ/mol # Calculated enthalpy of reaction I2
-#	Enthalpy of formation:	0 kJ/mol
+          -delta_H 165.967 kJ/mol # Calculated enthalpy of reaction I2
+#         Enthalpy of formation:        0 kJ/mol
         -analytic -1.7135e+2 -6.281e-2 -4.7225e+3 7.3181e+1 -7.364e+1
 #       -Range:  0-300
 
 Ice
         H2O = H2O
         log_k 0.1387
-	-delta_H 6.74879 kJ/mol # Calculated enthalpy of reaction Ice
-#	Enthalpy of formation:	-69.93 kcal/mol
+          -delta_H 6.74879 kJ/mol # Calculated enthalpy of reaction Ice
+#         Enthalpy of formation:        -69.93 kcal/mol
         -analytic -2.326e+1 4.7948e-4 7.7351e+2 8.3499e+0 1.3143e+1
 #       -Range:  0-200
 
 Illite
         K0.6Mg0.25Al1.8Al0.5Si3.5O10(OH)2 + 8 H+ = 0.25 Mg+2 + 0.6 K+ + 2.3 Al+3 + 3.5 SiO2 + 5 H2O
         log_k 9.026
-	-delta_H -171.764 kJ/mol # Calculated enthalpy of reaction Illite
-#	Enthalpy of formation:	-1394.71 kcal/mol
+          -delta_H -171.764 kJ/mol # Calculated enthalpy of reaction Illite
+#         Enthalpy of formation:        -1394.71 kcal/mol
         -analytic 2.6069e+1 -1.2553e-3 1.367e+4 -2.0232e+1 -1.1204e+6
 #       -Range:  0-300
 
 Ilmenite
         FeTiO3 + 2 H+ + H2O = Fe+2 + Ti(OH)4
         log_k 0.9046
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Ilmenite
-#	Enthalpy of formation:	-1236.65 kJ/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Ilmenite
+#         Enthalpy of formation:        -1236.65 kJ/mol
 
 In
        In + 3 H+ + 0.75 O2 = In+3 + 1.5 H2O
         log_k 81.6548
-	-delta_H -524.257 kJ/mol # Calculated enthalpy of reaction In
-#	Enthalpy of formation:	0 kJ/mol
+          -delta_H -524.257 kJ/mol # Calculated enthalpy of reaction In
+#         Enthalpy of formation:        0 kJ/mol
         -analytic -1.1773e+2 -3.7657e-2 3.1802e+4 4.2438e+1 -9.6348e+4
 #       -Range:  0-300
 
 Jadeite
         NaAl(SiO3)2 + 4 H+ = Al+3 + Na+ + 2 H2O + 2 SiO2
         log_k 8.3888
-	-delta_H -84.4415 kJ/mol # Calculated enthalpy of reaction Jadeite
-#	Enthalpy of formation:	-722.116 kcal/mol
+          -delta_H -84.4415 kJ/mol # Calculated enthalpy of reaction Jadeite
+#         Enthalpy of formation:        -722.116 kcal/mol
         -analytic 1.5934e+0 5.0757e-3 9.5602e+3 -7.0164e+0 -8.4454e+5
 #       -Range:  0-300
 
 Jarosite
         KFe3(SO4)2(OH)6 + 6 H+ = K+ + 2 SO4-2 + 3 Fe+3 + 6 H2O
         log_k -9.3706
-	-delta_H -191.343 kJ/mol # Calculated enthalpy of reaction Jarosite
-#	Enthalpy of formation:	-894.79 kcal/mol
+          -delta_H -191.343 kJ/mol # Calculated enthalpy of reaction Jarosite
+#         Enthalpy of formation:        -894.79 kcal/mol
         -analytic -1.0813e+2 -5.0381e-2 9.6893e+3 3.2832e+1 1.6457e+2
 #       -Range:  0-200
 
 Jarosite-Na
         NaFe3(SO4)2(OH)6 + 6 H+ = Na+ + 2 SO4-2 + 3 Fe+3 + 6 H2O
         log_k -5.4482
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Jarosite-Na
-#	Enthalpy of formation:	0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Jarosite-Na
+#         Enthalpy of formation:        0 kcal/mol
 
 K
        K + H+ + 0.25 O2 = 0.5 H2O + K+
         log_k 70.9861
-	-delta_H -392.055 kJ/mol # Calculated enthalpy of reaction K
-#	Enthalpy of formation:	0 kJ/mol
+          -delta_H -392.055 kJ/mol # Calculated enthalpy of reaction K
+#         Enthalpy of formation:        0 kJ/mol
         -analytic -3.1102e+1 -1.0003e-2 2.1338e+4 1.3534e+1 3.3296e+2
 #       -Range:  0-300
 
 K-Feldspar
         KAlSi3O8 + 4 H+ = Al+3 + K+ + 2 H2O + 3 SiO2
         log_k -0.2753
-	-delta_H -23.9408 kJ/mol # Calculated enthalpy of reaction K-Feldspar
-#	Enthalpy of formation:	-949.188 kcal/mol
+          -delta_H -23.9408 kJ/mol # Calculated enthalpy of reaction K-Feldspar
+#         Enthalpy of formation:        -949.188 kcal/mol
         -analytic -1.0684e+0 1.3111e-2 1.1671e+4 -9.9129e+0 -1.5855e+6
 #       -Range:  0-300
 
 K2CO3:1.5H2O
        K2CO3:1.5H2O + H+ = HCO3- + 1.5 H2O + 2 K+
         log_k 13.3785
-	-delta_H 0 # Not possible to calculate enthalpy of reaction K2CO3:1.5H2O
-#	Enthalpy of formation:	0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction K2CO3:1.5H2O
+#         Enthalpy of formation:        0 kcal/mol
 
 K2O
        K2O + 2 H+ = H2O + 2 K+
         log_k 84.0405
-	-delta_H -427.006 kJ/mol # Calculated enthalpy of reaction K2O
-#	Enthalpy of formation:	-86.8 kcal/mol
+          -delta_H -427.006 kJ/mol # Calculated enthalpy of reaction K2O
+#         Enthalpy of formation:        -86.8 kcal/mol
         -analytic -1.8283e+1 -5.2255e-3 2.3184e+4 1.0553e+1 3.6177e+2
 #       -Range:  0-300
 
 K2Se
        K2Se = Se-2 + 2 K+
         log_k 11.2925
-	-delta_H 0 # Not possible to calculate enthalpy of reaction K2Se
-#	Enthalpy of formation:	-92 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction K2Se
+#         Enthalpy of formation:        -92 kcal/mol
         -analytic 1.8182e+1 7.8828e-3 2.6345e+3 -7.3075e+0 4.4732e+1
 #       -Range:  0-200
 
 K2UO4
        K2UO4 + 4 H+ = UO2+2 + 2 H2O + 2 K+
         log_k 33.8714
-	-delta_H -174.316 kJ/mol # Calculated enthalpy of reaction K2UO4
-#	Enthalpy of formation:	-1920.7 kJ/mol
+          -delta_H -174.316 kJ/mol # Calculated enthalpy of reaction K2UO4
+#         Enthalpy of formation:        -1920.7 kJ/mol
         -analytic -7.0905e+1 -2.568e-3 1.2244e+4 2.6056e+1 2.0794e+2
 #       -Range:  0-200
 
 K3H(SO4)2
        K3H(SO4)2 = H+ + 2 SO4-2 + 3 K+
         log_k -3.6233
-	-delta_H 0 # Not possible to calculate enthalpy of reaction K3H(SO4)2
-#	Enthalpy of formation:	0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction K3H(SO4)2
+#         Enthalpy of formation:        0 kcal/mol
 
 K8H4(CO3)6:3H2O
        K8H4(CO3)6:3H2O + 2 H+ = 3 H2O + 6 HCO3- + 8 K+
         log_k 27.7099
-	-delta_H 0 # Not possible to calculate enthalpy of reaction K8H4(CO3)6:3H2O
-#	Enthalpy of formation:	0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction K8H4(CO3)6:3H2O
+#         Enthalpy of formation:        0 kcal/mol
 
 KAl(SO4)2
        KAl(SO4)2 = Al+3 + K+ + 2 SO4-2
         log_k 3.3647
-	-delta_H -139.485 kJ/mol # Calculated enthalpy of reaction KAl(SO4)2
-#	Enthalpy of formation:	-2470.29 kJ/mol
+          -delta_H -139.485 kJ/mol # Calculated enthalpy of reaction KAl(SO4)2
+#         Enthalpy of formation:        -2470.29 kJ/mol
         -analytic -4.2785e+2 -1.6303e-1 1.5311e+4 1.7312e+2 2.3904e+2
 #       -Range:  0-300
 
 KBr
        KBr = Br- + K+
         log_k 1.0691
-	-delta_H 20.125 kJ/mol # Calculated enthalpy of reaction KBr
-#	Enthalpy of formation:	-393.798 kJ/mol
+          -delta_H 20.125 kJ/mol # Calculated enthalpy of reaction KBr
+#         Enthalpy of formation:        -393.798 kJ/mol
         -analytic -7.3164e+1 -3.124e-2 4.814e+2 3.3104e+1 7.5336e+0
 #       -Range:  0-300
 
 KMgCl3
        KMgCl3 = K+ + Mg+2 + 3 Cl-
         log_k 21.2618
-	-delta_H -132.768 kJ/mol # Calculated enthalpy of reaction KMgCl3
-#	Enthalpy of formation:	-1086.6 kJ/mol
+          -delta_H -132.768 kJ/mol # Calculated enthalpy of reaction KMgCl3
+#         Enthalpy of formation:        -1086.6 kJ/mol
         -analytic -8.4641e+0 -3.2688e-2 5.1496e+3 8.9652e+0 8.745e+1
 #       -Range:  0-200
 
 KMgCl3:2H2O
        KMgCl3:2H2O = K+ + Mg+2 + 2 H2O + 3 Cl-
         log_k 13.9755
-	-delta_H -76.8449 kJ/mol # Calculated enthalpy of reaction KMgCl3:2H2O
-#	Enthalpy of formation:	-1714.2 kJ/mol
+          -delta_H -76.8449 kJ/mol # Calculated enthalpy of reaction KMgCl3:2H2O
+#         Enthalpy of formation:        -1714.2 kJ/mol
         -analytic -5.9982e+1 -3.3015e-2 4.6174e+3 2.7602e+1 7.8431e+1
 #       -Range:  0-200
 
 KNaCO3:6H2O
        KNaCO3:6H2O + H+ = HCO3- + K+ + Na+ + 6 H2O
         log_k 10.2593
-	-delta_H 0 # Not possible to calculate enthalpy of reaction KNaCO3:6H2O
-#	Enthalpy of formation:	0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction KNaCO3:6H2O
+#         Enthalpy of formation:        0 kcal/mol
 
 KTcO4
        KTcO4 = K+ + TcO4-
         log_k -2.2667
-	-delta_H 53.2363 kJ/mol # Calculated enthalpy of reaction KTcO4
-#	Enthalpy of formation:	-1021.67 kJ/mol
+          -delta_H 53.2363 kJ/mol # Calculated enthalpy of reaction KTcO4
+#         Enthalpy of formation:        -1021.67 kJ/mol
         -analytic 1.8058e+1 -8.4795e-4 -2.3985e+3 -4.1788e+0 -1.5029e+5
 #       -Range:  0-300
 
 KUO2AsO4
        KUO2AsO4 + 2 H+ = H2AsO4- + K+ + UO2+2
         log_k -4.1741
-	-delta_H 0 # Not possible to calculate enthalpy of reaction KUO2AsO4
-#	Enthalpy of formation:	0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction KUO2AsO4
+#         Enthalpy of formation:        0 kcal/mol
 
 Kainite
         KMgClSO4:3H2O = Cl- + K+ + Mg+2 + SO4-2 + 3 H2O
         log_k -0.3114
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Kainite
-#	Enthalpy of formation:	0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Kainite
+#         Enthalpy of formation:        0 kcal/mol
 
 Kalicinite
         KHCO3 = HCO3- + K+
         log_k 0.2837
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Kalicinite
-#	Enthalpy of formation:	0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Kalicinite
+#         Enthalpy of formation:        0 kcal/mol
 
 Kalsilite
         KAlSiO4 + 4 H+ = Al+3 + K+ + SiO2 + 2 H2O
         log_k 10.8987
-	-delta_H -108.583 kJ/mol # Calculated enthalpy of reaction Kalsilite
-#	Enthalpy of formation:	-509.408 kcal/mol
+          -delta_H -108.583 kJ/mol # Calculated enthalpy of reaction Kalsilite
+#         Enthalpy of formation:        -509.408 kcal/mol
         -analytic -6.7595e+0 -7.4301e-3 6.538e+3 1.8999e-1 -2.288e+5
 #       -Range:  0-300
 
 Kaolinite
         Al2Si2O5(OH)4 + 6 H+ = 2 Al+3 + 2 SiO2 + 5 H2O
         log_k 6.8101
-	-delta_H -151.779 kJ/mol # Calculated enthalpy of reaction Kaolinite
-#	Enthalpy of formation:	-982.221 kcal/mol
+          -delta_H -151.779 kJ/mol # Calculated enthalpy of reaction Kaolinite
+#         Enthalpy of formation:        -982.221 kcal/mol
         -analytic 1.6835e+1 -7.8939e-3 7.7636e+3 -1.219e+1 -3.2354e+5
 #       -Range:  0-300
 
 Karelianite
         V2O3 + 6 H+ = 2 V+3 + 3 H2O
         log_k 9.9424
-	-delta_H -160.615 kJ/mol # Calculated enthalpy of reaction Karelianite
-#	Enthalpy of formation:	-1218.98 kJ/mol
+          -delta_H -160.615 kJ/mol # Calculated enthalpy of reaction Karelianite
+#         Enthalpy of formation:        -1218.98 kJ/mol
         -analytic -2.7961e+1 -7.1499e-3 6.7749e+3 5.8146e+0 2.6039e+5
 #       -Range:  0-300
 
 Kasolite
         Pb(UO2)SiO4:H2O + 4 H+ = Pb+2 + SiO2 + UO2+2 + 3 H2O
         log_k 7.2524
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Kasolite
-#	Enthalpy of formation:	0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Kasolite
+#         Enthalpy of formation:        0 kcal/mol
 
 Katoite
         Ca3Al2H12O12 + 12 H+ = 2 Al+3 + 3 Ca+2 + 12 H2O
         log_k 78.9437
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Katoite
-#	Enthalpy of formation:	0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Katoite
+#         Enthalpy of formation:        0 kcal/mol
 
 Kieserite
         MgSO4:H2O = H2O + Mg+2 + SO4-2
         log_k -0.267
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Kieserite
-#	Enthalpy of formation:	0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Kieserite
+#         Enthalpy of formation:        0 kcal/mol
 
 Klockmannite
         CuSe = Cu+2 + Se-2
         log_k -41.6172
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Klockmannite
-#	Enthalpy of formation:	-10 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Klockmannite
+#         Enthalpy of formation:        -10 kcal/mol
         -analytic -2.3021e+1 -2.1458e-3 -8.5938e+3 4.39e+0 -1.4593e+2
 #       -Range:  0-200
 
 Krutaite
         CuSe2 + H2O = 0.5 O2 + Cu+2 + 2 H+ + 2 Se-2
         log_k -107.6901
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Krutaite
-#	Enthalpy of formation:	-11.5 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Krutaite
+#         Enthalpy of formation:        -11.5 kcal/mol
         -analytic -3.7735e+1 -8.7548e-4 -2.6352e+4 7.5528e+0 -4.4749e+2
 #       -Range:  0-200
 
 Kyanite
         Al2SiO5 + 6 H+ = SiO2 + 2 Al+3 + 3 H2O
         log_k 15.674
-	-delta_H -230.919 kJ/mol # Calculated enthalpy of reaction Kyanite
-#	Enthalpy of formation:	-616.897 kcal/mol
+          -delta_H -230.919 kJ/mol # Calculated enthalpy of reaction Kyanite
+#         Enthalpy of formation:        -616.897 kcal/mol
         -analytic -7.3335e+1 -3.2853e-2 1.2166e+4 2.3412e+1 1.8986e+2
 #       -Range:  0-300
 
 La
        La + 3 H+ + 0.75 O2 = La+3 + 1.5 H2O
         log_k 184.7155
-	-delta_H -1129.26 kJ/mol # Calculated enthalpy of reaction La
-#	Enthalpy of formation:	0 kJ/mol
+          -delta_H -1129.26 kJ/mol # Calculated enthalpy of reaction La
+#         Enthalpy of formation:        0 kJ/mol
         -analytic -5.9508e+1 -2.7578e-2 5.9327e+4 2.1589e+1 9.2577e+2
 #       -Range:  0-300
 
 La(OH)3
        La(OH)3 + 3 H+ = La+3 + 3 H2O
         log_k 20.2852
-	-delta_H 0 # Not possible to calculate enthalpy of reaction La(OH)3
-#	Enthalpy of formation:	0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction La(OH)3
+#         Enthalpy of formation:        0 kcal/mol
 
 La(OH)3(am)
        La(OH)3 + 3 H+ = La+3 + 3 H2O
         log_k 23.4852
-	-delta_H 0 # Not possible to calculate enthalpy of reaction La(OH)3(am)
-#	Enthalpy of formation:	0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction La(OH)3(am)
+#         Enthalpy of formation:        0 kcal/mol
 
 La2(CO3)3:8H2O
        La2(CO3)3:8H2O + 3 H+ = 2 La+3 + 3 HCO3- + 8 H2O
         log_k -4.3136
-	-delta_H 0 # Not possible to calculate enthalpy of reaction La2(CO3)3:8H2O
-#	Enthalpy of formation:	0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction La2(CO3)3:8H2O
+#         Enthalpy of formation:        0 kcal/mol
 
 La2O3
        La2O3 + 6 H+ = 2 La+3 + 3 H2O
         log_k 66.2
-	-delta_H 0 # Not possible to calculate enthalpy of reaction La2O3
-#	Enthalpy of formation:	0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction La2O3
+#         Enthalpy of formation:        0 kcal/mol
 
 LaCl3
        LaCl3 = La+3 + 3 Cl-
         log_k 14.4
-	-delta_H 0 # Not possible to calculate enthalpy of reaction LaCl3
-#	Enthalpy of formation:	0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction LaCl3
+#         Enthalpy of formation:        0 kcal/mol
 
 LaCl3:7H2O
        LaCl3:7H2O = La+3 + 3 Cl- + 7 H2O
         log_k 4.7
-	-delta_H 0 # Not possible to calculate enthalpy of reaction LaCl3:7H2O
-#	Enthalpy of formation:	0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction LaCl3:7H2O
+#         Enthalpy of formation:        0 kcal/mol
 
 LaF3:.5H2O
        LaF3:.5H2O = 0.5 H2O + La+3 + 3 F-
         log_k -18.7
-	-delta_H 0 # Not possible to calculate enthalpy of reaction LaF3:.5H2O
-#	Enthalpy of formation:	0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction LaF3:.5H2O
+#         Enthalpy of formation:        0 kcal/mol
 
 LaPO4:10H2O
        LaPO4:10H2O + H+ = HPO4-2 + La+3 + 10 H2O
         log_k -12.3782
-	-delta_H 0 # Not possible to calculate enthalpy of reaction LaPO4:10H2O
-#	Enthalpy of formation:	0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction LaPO4:10H2O
+#         Enthalpy of formation:        0 kcal/mol
 
 Lammerite
         Cu3(AsO4)2 + 4 H+ = 2 H2AsO4- + 3 Cu+2
         log_k 1.5542
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Lammerite
-#	Enthalpy of formation:	0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Lammerite
+#         Enthalpy of formation:        0 kcal/mol
 Lanarkite
         Pb2(SO4)O + 2 H+ = H2O + SO4-2 + 2 Pb+2
         log_k -0.4692
-	-delta_H -22.014 kJ/mol # Calculated enthalpy of reaction Lanarkite
-#	Enthalpy of formation:	-1171.59 kJ/mol
+          -delta_H -22.014 kJ/mol # Calculated enthalpy of reaction Lanarkite
+#         Enthalpy of formation:        -1171.59 kJ/mol
         -analytic 5.1071e+0 -1.6655e-2 0e+0 0e+0 -5.566e+4
 #       -Range:  0-200
 
 Lansfordite
         MgCO3:5H2O + H+ = HCO3- + Mg+2 + 5 H2O
         log_k 4.8409
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Lansfordite
-#	Enthalpy of formation:	0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Lansfordite
+#         Enthalpy of formation:        0 kcal/mol
 
 Larnite
         Ca2SiO4 + 4 H+ = SiO2 + 2 Ca+2 + 2 H2O
         log_k 38.4665
-	-delta_H -227.061 kJ/mol # Calculated enthalpy of reaction Larnite
-#	Enthalpy of formation:	-551.74 kcal/mol
+          -delta_H -227.061 kJ/mol # Calculated enthalpy of reaction Larnite
+#         Enthalpy of formation:        -551.74 kcal/mol
         -analytic 2.69e+1 -2.1833e-3 1.09e+4 -9.5257e+0 -7.2537e+4
 #       -Range:  0-300
 
 Laumontite
         CaAl2Si4O12:4H2O + 8 H+ = Ca+2 + 2 Al+3 + 4 SiO2 + 8 H2O
         log_k 13.6667
-	-delta_H -184.657 kJ/mol # Calculated enthalpy of reaction Laumontite
-#	Enthalpy of formation:	-1728.66 kcal/mol
+          -delta_H -184.657 kJ/mol # Calculated enthalpy of reaction Laumontite
+#         Enthalpy of formation:        -1728.66 kcal/mol
         -analytic 1.1904e+0 8.1763e-3 1.9005e+4 -1.4561e+1 -1.5851e+6
 #       -Range:  0-300
 
 Laurite
         RuS2 = Ru+2 + S2-2
         log_k -73.2649
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Laurite
-#	Enthalpy of formation:	-199.586 kJ/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Laurite
+#         Enthalpy of formation:        -199.586 kJ/mol
 
 Lawrencite
         FeCl2 = Fe+2 + 2 Cl-
         log_k 9.0945
-	-delta_H -84.7665 kJ/mol # Calculated enthalpy of reaction Lawrencite
-#	Enthalpy of formation:	-341.65 kJ/mol
+          -delta_H -84.7665 kJ/mol # Calculated enthalpy of reaction Lawrencite
+#         Enthalpy of formation:        -341.65 kJ/mol
         -analytic -2.2798e+2 -8.1819e-2 9.262e+3 9.3097e+1 1.4459e+2
 #       -Range:  0-300
 
 Lawsonite
         CaAl2Si2O7(OH)2:H2O + 8 H+ = Ca+2 + 2 Al+3 + 2 SiO2 + 6 H2O
         log_k 22.2132
-	-delta_H -244.806 kJ/mol # Calculated enthalpy of reaction Lawsonite
-#	Enthalpy of formation:	-1158.1 kcal/mol
+          -delta_H -244.806 kJ/mol # Calculated enthalpy of reaction Lawsonite
+#         Enthalpy of formation:        -1158.1 kcal/mol
         -analytic 1.3995e+1 -1.7668e-2 1.0119e+4 -8.31e+0 1.5789e+2
 #       -Range:  0-300
 
 Leonite
         K2Mg(SO4)2:4H2O = Mg+2 + 2 K+ + 2 SO4-2 + 4 H2O
         log_k -4.1123
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Leonite
-#	Enthalpy of formation:	0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Leonite
+#         Enthalpy of formation:        0 kcal/mol
 
 Li
        Li + H+ + 0.25 O2 = 0.5 H2O + Li+
         log_k 72.7622
-	-delta_H -418.339 kJ/mol # Calculated enthalpy of reaction Li
-#	Enthalpy of formation:	0 kJ/mol
+          -delta_H -418.339 kJ/mol # Calculated enthalpy of reaction Li
+#         Enthalpy of formation:        0 kJ/mol
         -analytic -1.0227e+2 -1.8118e-2 2.6262e+4 3.8056e+1 -1.6166e+5
 #       -Range:  0-300
 
 Li2Se
        Li2Se + 1.5 O2 = SeO3-2 + 2 Li+
         log_k 102.8341
-	-delta_H -646.236 kJ/mol # Calculated enthalpy of reaction Li2Se
-#	Enthalpy of formation:	-96 kcal/mol
+          -delta_H -646.236 kJ/mol # Calculated enthalpy of reaction Li2Se
+#         Enthalpy of formation:        -96 kcal/mol
         -analytic 1.1933e+2 -6.9663e-3 2.7509e+4 -4.3124e+1 4.671e+2
 #       -Range:  0-200
 
 Li2UO4
        Li2UO4 + 4 H+ = UO2+2 + 2 H2O + 2 Li+
         log_k 27.8421
-	-delta_H -179.384 kJ/mol # Calculated enthalpy of reaction Li2UO4
-#	Enthalpy of formation:	-1968.2 kJ/mol
+          -delta_H -179.384 kJ/mol # Calculated enthalpy of reaction Li2UO4
+#         Enthalpy of formation:        -1968.2 kJ/mol
         -analytic -1.447e+2 -1.2024e-2 1.4899e+4 5.0984e+1 2.5306e+2
 #       -Range:  0-200
 
 LiUO2AsO4
        LiUO2AsO4 + 2 H+ = H2AsO4- + Li+ + UO2+2
         log_k -0.7862
-	-delta_H 0 # Not possible to calculate enthalpy of reaction LiUO2AsO4
-#	Enthalpy of formation:	0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction LiUO2AsO4
+#         Enthalpy of formation:        0 kcal/mol
 
 Lime
         CaO + 2 H+ = Ca+2 + H2O
         log_k 32.5761
-	-delta_H -193.832 kJ/mol # Calculated enthalpy of reaction Lime
-#	Enthalpy of formation:	-151.79 kcal/mol
+          -delta_H -193.832 kJ/mol # Calculated enthalpy of reaction Lime
+#         Enthalpy of formation:        -151.79 kcal/mol
         -analytic -7.2686e+1 -1.7654e-2 1.2199e+4 2.8128e+1 1.9037e+2
 #       -Range:  0-300
 
 Linnaeite
         Co3S4 + 4 H+ = Co+2 + 2 Co+3 + 4 HS-
         log_k -106.9017
-	-delta_H 420.534 kJ/mol # Calculated enthalpy of reaction Linnaeite
-#	Enthalpy of formation:	-85.81 kcal/mol
+          -delta_H 420.534 kJ/mol # Calculated enthalpy of reaction Linnaeite
+#         Enthalpy of formation:        -85.81 kcal/mol
         -analytic -6.0034e+2 -2.0179e-1 -9.2145e+3 2.3618e+2 -1.4361e+2
 #       -Range:  0-300
 
 Litharge
         PbO + 2 H+ = H2O + Pb+2
         log_k 12.6388
-	-delta_H -65.9118 kJ/mol # Calculated enthalpy of reaction Litharge
-#	Enthalpy of formation:	-219.006 kJ/mol
+          -delta_H -65.9118 kJ/mol # Calculated enthalpy of reaction Litharge
+#         Enthalpy of formation:        -219.006 kJ/mol
         -analytic -1.8683e+1 -2.0211e-3 4.1876e+3 7.2239e+0 7.1118e+1
 #       -Range:  0-200
 
 Lopezite
         K2Cr2O7 + H2O = 2 CrO4-2 + 2 H+ + 2 K+
         log_k -17.4366
-	-delta_H 81.9227 kJ/mol # Calculated enthalpy of reaction Lopezite
-#	Enthalpy of formation:	-493.003 kcal/mol
+          -delta_H 81.9227 kJ/mol # Calculated enthalpy of reaction Lopezite
+#         Enthalpy of formation:        -493.003 kcal/mol
         -analytic 7.8359e+1 -2.2908e-2 -9.3812e+3 -2.3245e+1 -1.5933e+2
 #       -Range:  0-200
 
 Lu
        Lu + 3 H+ + 0.75 O2 = Lu+3 + 1.5 H2O
         log_k 181.3437
-	-delta_H -1122.15 kJ/mol # Calculated enthalpy of reaction Lu
-#	Enthalpy of formation:	0 kJ/mol
+          -delta_H -1122.15 kJ/mol # Calculated enthalpy of reaction Lu
+#         Enthalpy of formation:        0 kJ/mol
         -analytic -6.895e+1 -2.8643e-2 5.9209e+4 2.4332e+1 9.2392e+2
 #       -Range:  0-300
 
 Lu(OH)3
        Lu(OH)3 + 3 H+ = Lu+3 + 3 H2O
         log_k 14.4852
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Lu(OH)3
-#	Enthalpy of formation:	0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Lu(OH)3
+#         Enthalpy of formation:        0 kcal/mol
 
 Lu(OH)3(am)
        Lu(OH)3 + 3 H+ = Lu+3 + 3 H2O
         log_k 18.9852
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Lu(OH)3(am)
-#	Enthalpy of formation:	0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Lu(OH)3(am)
+#         Enthalpy of formation:        0 kcal/mol
 
 Lu2(CO3)3
        Lu2(CO3)3 + 3 H+ = 2 Lu+3 + 3 HCO3-
         log_k -2.0136
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Lu2(CO3)3
-#	Enthalpy of formation:	0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Lu2(CO3)3
+#         Enthalpy of formation:        0 kcal/mol
 
 Lu2O3
        Lu2O3 + 6 H+ = 2 Lu+3 + 3 H2O
         log_k 45
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Lu2O3
-#	Enthalpy of formation:	0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Lu2O3
+#         Enthalpy of formation:        0 kcal/mol
 
 LuF3:.5H2O
        LuF3:.5H2O = 0.5 H2O + Lu+3 + 3 F-
         log_k -15.9
-	-delta_H 0 # Not possible to calculate enthalpy of reaction LuF3:.5H2O
-#	Enthalpy of formation:	0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction LuF3:.5H2O
+#         Enthalpy of formation:        0 kcal/mol
 
 LuPO4:10H2O
        LuPO4:10H2O + H+ = HPO4-2 + Lu+3 + 10 H2O
         log_k -11.6782
-	-delta_H 0 # Not possible to calculate enthalpy of reaction LuPO4:10H2O
-#	Enthalpy of formation:	0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction LuPO4:10H2O
+#         Enthalpy of formation:        0 kcal/mol
 
 Magnesiochromite
         MgCr2O4 + 8 H+ = Mg+2 + 2 Cr+3 + 4 H2O
         log_k 21.6927
-	-delta_H -302.689 kJ/mol # Calculated enthalpy of reaction Magnesiochromite
-#	Enthalpy of formation:	-1783.6 kJ/mol
+          -delta_H -302.689 kJ/mol # Calculated enthalpy of reaction Magnesiochromite
+#         Enthalpy of formation:        -1783.6 kJ/mol
         -analytic -1.7376e+2 -8.7429e-3 2.16e+4 5.0762e+1 3.6685e+2
 #       -Range:  0-200
 
 Magnesite
         MgCO3 + H+ = HCO3- + Mg+2
         log_k 2.2936
-	-delta_H -44.4968 kJ/mol # Calculated enthalpy of reaction Magnesite
-#	Enthalpy of formation:	-265.63 kcal/mol
+          -delta_H -44.4968 kJ/mol # Calculated enthalpy of reaction Magnesite
+#         Enthalpy of formation:        -265.63 kcal/mol
         -analytic -1.6665e+2 -4.9469e-2 6.4344e+3 6.5506e+1 1.0045e+2
 #       -Range:  0-300
 
 Magnetite
         Fe3O4 + 8 H+ = Fe+2 + 2 Fe+3 + 4 H2O
         log_k 10.4724
-	-delta_H -216.597 kJ/mol # Calculated enthalpy of reaction Magnetite
-#	Enthalpy of formation:	-267.25 kcal/mol
+          -delta_H -216.597 kJ/mol # Calculated enthalpy of reaction Magnetite
+#         Enthalpy of formation:        -267.25 kcal/mol
         -analytic -3.051e+2 -7.9919e-2 1.8709e+4 1.1178e+2 2.9203e+2
 #       -Range:  0-300
 
 Malachite
         Cu2CO3(OH)2 + 3 H+ = HCO3- + 2 Cu+2 + 2 H2O
         log_k 5.9399
-	-delta_H -76.2827 kJ/mol # Calculated enthalpy of reaction Malachite
-#	Enthalpy of formation:	-251.9 kcal/mol
+          -delta_H -76.2827 kJ/mol # Calculated enthalpy of reaction Malachite
+#         Enthalpy of formation:        -251.9 kcal/mol
         -analytic -2.7189e+2 -6.9454e-2 1.1451e+4 1.0511e+2 1.7877e+2
 #       -Range:  0-300
 
 Manganite
         MnO(OH) + 3 H+ = Mn+3 + 2 H2O
         log_k -0.1646
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Manganite
-#	Enthalpy of formation:	0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Manganite
+#         Enthalpy of formation:        0 kcal/mol
 
 Manganosite
         MnO + 2 H+ = H2O + Mn+2
         log_k 17.924
-	-delta_H -121.215 kJ/mol # Calculated enthalpy of reaction Manganosite
-#	Enthalpy of formation:	-92.07 kcal/mol
+          -delta_H -121.215 kJ/mol # Calculated enthalpy of reaction Manganosite
+#         Enthalpy of formation:        -92.07 kcal/mol
         -analytic -8.4114e+1 -1.849e-2 8.7792e+3 3.1561e+1 1.3702e+2
 #       -Range:  0-300
 
 Margarite
         CaAl4Si2O10(OH)2 + 14 H+ = Ca+2 + 2 SiO2 + 4 Al+3 + 8 H2O
         log_k 41.0658
-	-delta_H -522.192 kJ/mol # Calculated enthalpy of reaction Margarite
-#	Enthalpy of formation:	-1485.8 kcal/mol
+          -delta_H -522.192 kJ/mol # Calculated enthalpy of reaction Margarite
+#         Enthalpy of formation:        -1485.8 kcal/mol
         -analytic -2.3138e+2 -8.2788e-2 3.0154e+4 7.9148e+1 4.706e+2
 #       -Range:  0-300
 
 Massicot
         PbO + 2 H+ = H2O + Pb+2
         log_k 12.821
-	-delta_H -67.6078 kJ/mol # Calculated enthalpy of reaction Massicot
-#	Enthalpy of formation:	-217.31 kJ/mol
+          -delta_H -67.6078 kJ/mol # Calculated enthalpy of reaction Massicot
+#         Enthalpy of formation:        -217.31 kJ/mol
         -analytic -1.8738e+1 -2.0125e-3 4.2739e+3 7.2018e+0 7.2584e+1
 #       -Range:  0-200
 
 Matlockite
         PbFCl = Cl- + F- + Pb+2
         log_k -9.43
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Matlockite
-#	Enthalpy of formation:	0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Matlockite
+#         Enthalpy of formation:        0 kcal/mol
 
 Maximum_Microcline
         KAlSi3O8 + 4 H+ = Al+3 + K+ + 2 H2O + 3 SiO2
         log_k -0.2753
-	-delta_H -23.9408 kJ/mol # Calculated enthalpy of reaction Maximum_Microcline
-#	Enthalpy of formation:	-949.188 kcal/mol
+          -delta_H -23.9408 kJ/mol # Calculated enthalpy of reaction Maximum_Microcline
+#         Enthalpy of formation:        -949.188 kcal/mol
         -analytic -9.4387e+0 1.3561e-2 1.2656e+4 -7.4925e+0 -1.6795e+6
 #       -Range:  0-300
 
 Mayenite
         Ca12Al14O33 + 66 H+ = 12 Ca+2 + 14 Al+3 + 33 H2O
         log_k 494.2199
-	-delta_H -4056.77 kJ/mol # Calculated enthalpy of reaction Mayenite
-#	Enthalpy of formation:	-4644 kcal/mol
+          -delta_H -4056.77 kJ/mol # Calculated enthalpy of reaction Mayenite
+#         Enthalpy of formation:        -4644 kcal/mol
         -analytic -1.4778e+3 -2.9898e-1 2.4918e+5 4.9518e+2 4.2319e+3
 #       -Range:  0-200
 
 Melanterite
         FeSO4:7H2O = Fe+2 + SO4-2 + 7 H2O
         log_k -2.349
-	-delta_H 11.7509 kJ/mol # Calculated enthalpy of reaction Melanterite
-#	Enthalpy of formation:	-3014.48 kJ/mol
+          -delta_H 11.7509 kJ/mol # Calculated enthalpy of reaction Melanterite
+#         Enthalpy of formation:        -3014.48 kJ/mol
         -analytic -2.623e+2 -7.2469e-2 6.5854e+3 1.0484e+2 1.0284e+2
 #       -Range:  0-300
 
 Mercallite
         KHSO4 = H+ + K+ + SO4-2
         log_k -1.4389
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Mercallite
-#	Enthalpy of formation:	0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Mercallite
+#         Enthalpy of formation:        0 kcal/mol
 
 Merwinite
         MgCa3(SiO4)2 + 8 H+ = Mg+2 + 2 SiO2 + 3 Ca+2 + 4 H2O
         log_k 68.514
-	-delta_H -430.069 kJ/mol # Calculated enthalpy of reaction Merwinite
-#	Enthalpy of formation:	-1090.8 kcal/mol
+          -delta_H -430.069 kJ/mol # Calculated enthalpy of reaction Merwinite
+#         Enthalpy of formation:        -1090.8 kcal/mol
         -analytic -2.2524e+2 -4.2525e-2 3.5619e+4 7.9984e+1 -9.8259e+5
 #       -Range:  0-300
 
 Mesolite
         Na.676Ca.657Al1.99Si3.01O10:2.647H2O + 7.96 H+ = 0.657 Ca+2 + 0.676 Na+ + 1.99 Al+3 + 3.01 SiO2 + 6.627 H2O
         log_k 13.6191
-	-delta_H -179.744 kJ/mol # Calculated enthalpy of reaction Mesolite
-#	Enthalpy of formation:	-5947.05 kJ/mol
+          -delta_H -179.744 kJ/mol # Calculated enthalpy of reaction Mesolite
+#         Enthalpy of formation:        -5947.05 kJ/mol
         -analytic 7.1993e+0 5.9356e-3 1.4717e+4 -1.3627e+1 -9.8863e+5
 #       -Range:  0-300
 
 Metacinnabar
         HgS + H+ = HS- + Hg+2
         log_k -38.5979
-	-delta_H 203.426 kJ/mol # Calculated enthalpy of reaction Metacinnabar
-#	Enthalpy of formation:	-11.8 kcal/mol
+          -delta_H 203.426 kJ/mol # Calculated enthalpy of reaction Metacinnabar
+#         Enthalpy of formation:        -11.8 kcal/mol
         -analytic -1.5399e+2 -4.674e-2 -6.7875e+3 6.1456e+1 -1.0587e+2
 #       -Range:  0-300
 
 Mg
        Mg + 2 H+ + 0.5 O2 = H2O + Mg+2
         log_k 122.5365
-	-delta_H -745.731 kJ/mol # Calculated enthalpy of reaction Mg
-#	Enthalpy of formation:	0 kJ/mol
+          -delta_H -745.731 kJ/mol # Calculated enthalpy of reaction Mg
+#         Enthalpy of formation:        0 kJ/mol
         -analytic -6.5988e+1 -1.9356e-2 4.0318e+4 2.3862e+1 6.2914e+2
 #       -Range:  0-300
 
 Mg1.25SO4(OH)0.5:0.5H2O
        Mg1.25SO4(OH)0.5:0.5H2O + 0.5 H+ = H2O + SO4-2 + 1.25 Mg+2
         log_k 5.26
-	-delta_H -97.1054 kJ/mol # Calculated enthalpy of reaction Mg1.25SO4(OH)0.5:0.5H2O
-#	Enthalpy of formation:	-401.717 kcal/mol
+          -delta_H -97.1054 kJ/mol # Calculated enthalpy of reaction Mg1.25SO4(OH)0.5:0.5H2O
+#         Enthalpy of formation:        -401.717 kcal/mol
         -analytic -2.6791e+2 -8.7078e-2 1.109e+4 1.0583e+2 1.7312e+2
 #       -Range:  0-300
 
 Mg1.5SO4(OH)
        Mg1.5SO4(OH) + H+ = H2O + SO4-2 + 1.5 Mg+2
         log_k 9.2551
-	-delta_H -125.832 kJ/mol # Calculated enthalpy of reaction Mg1.5SO4(OH)
-#	Enthalpy of formation:	-422.693 kcal/mol
+          -delta_H -125.832 kJ/mol # Calculated enthalpy of reaction Mg1.5SO4(OH)
+#         Enthalpy of formation:        -422.693 kcal/mol
         -analytic -2.8698e+2 -9.197e-2 1.3088e+4 1.1304e+2 2.0432e+2
 #       -Range:  0-300
 
 Mg2V2O7
        Mg2V2O7 + H2O = 2 H+ + 2 Mg+2 + 2 VO4-3
         log_k -30.9025
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Mg2V2O7
-#	Enthalpy of formation:	-2836.23 kJ/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Mg2V2O7
+#         Enthalpy of formation:        -2836.23 kJ/mol
 
 MgBr2
        MgBr2 = Mg+2 + 2 Br-
         log_k 28.5302
-	-delta_H -190.15 kJ/mol # Calculated enthalpy of reaction MgBr2
-#	Enthalpy of formation:	-124 kcal/mol
+          -delta_H -190.15 kJ/mol # Calculated enthalpy of reaction MgBr2
+#         Enthalpy of formation:        -124 kcal/mol
         -analytic -2.1245e+2 -7.6168e-2 1.4466e+4 8.694e+1 2.2579e+2
 #       -Range:  0-300
 
 MgBr2:6H2O
        MgBr2:6H2O = Mg+2 + 2 Br- + 6 H2O
         log_k 5.1656
-	-delta_H -14.2682 kJ/mol # Calculated enthalpy of reaction MgBr2:6H2O
-#	Enthalpy of formation:	-2409.73 kJ/mol
+          -delta_H -14.2682 kJ/mol # Calculated enthalpy of reaction MgBr2:6H2O
+#         Enthalpy of formation:        -2409.73 kJ/mol
         -analytic -1.3559e+2 -1.6479e-2 5.8571e+3 5.0924e+1 9.9508e+1
 #       -Range:  0-200
 
 MgCl2:2H2O
        MgCl2:2H2O = Mg+2 + 2 Cl- + 2 H2O
         log_k 12.7763
-	-delta_H -92.0895 kJ/mol # Calculated enthalpy of reaction MgCl2:2H2O
-#	Enthalpy of formation:	-1279.71 kJ/mol
+          -delta_H -92.0895 kJ/mol # Calculated enthalpy of reaction MgCl2:2H2O
+#         Enthalpy of formation:        -1279.71 kJ/mol
         -analytic -2.5409e+2 -8.1413e-2 1.0941e+4 1.0281e+2 1.708e+2
 #       -Range:  0-300
 
 MgCl2:4H2O
        MgCl2:4H2O = Mg+2 + 2 Cl- + 4 H2O
         log_k 7.3581
-	-delta_H -44.4602 kJ/mol # Calculated enthalpy of reaction MgCl2:4H2O
-#	Enthalpy of formation:	-1899.01 kJ/mol
+          -delta_H -44.4602 kJ/mol # Calculated enthalpy of reaction MgCl2:4H2O
+#         Enthalpy of formation:        -1899.01 kJ/mol
         -analytic -2.7604e+2 -8.1648e-2 9.5501e+3 1.114e+2 1.491e+2
 #       -Range:  0-300
 
 MgCl2:H2O
        MgCl2:H2O = H2O + Mg+2 + 2 Cl-
         log_k 16.1187
-	-delta_H -119.326 kJ/mol # Calculated enthalpy of reaction MgCl2:H2O
-#	Enthalpy of formation:	-966.631 kJ/mol
+          -delta_H -119.326 kJ/mol # Calculated enthalpy of reaction MgCl2:H2O
+#         Enthalpy of formation:        -966.631 kJ/mol
         -analytic -2.4414e+2 -8.131e-2 1.1862e+4 9.8878e+1 1.8516e+2
 #       -Range:  0-300
 
 MgOHCl
        MgOHCl + H+ = Cl- + H2O + Mg+2
         log_k 15.9138
-	-delta_H -118.897 kJ/mol # Calculated enthalpy of reaction MgOHCl
-#	Enthalpy of formation:	-191.2 kcal/mol
+          -delta_H -118.897 kJ/mol # Calculated enthalpy of reaction MgOHCl
+#         Enthalpy of formation:        -191.2 kcal/mol
         -analytic -1.6614e+2 -4.9715e-2 1.0311e+4 6.5578e+1 1.6093e+2
 #       -Range:  0-300
 
 MgSO4
        MgSO4 = Mg+2 + SO4-2
         log_k 4.8781
-	-delta_H -90.6421 kJ/mol # Calculated enthalpy of reaction MgSO4
-#	Enthalpy of formation:	-1284.92 kJ/mol
+          -delta_H -90.6421 kJ/mol # Calculated enthalpy of reaction MgSO4
+#         Enthalpy of formation:        -1284.92 kJ/mol
         -analytic -2.2439e+2 -7.9688e-2 9.3058e+3 8.9622e+1 1.4527e+2
 #       -Range:  0-300
 
 MgSeO3
        MgSeO3 = Mg+2 + SeO3-2
         log_k 1.7191
-	-delta_H -74.9647 kJ/mol # Calculated enthalpy of reaction MgSeO3
-#	Enthalpy of formation:	-215.15 kcal/mol
+          -delta_H -74.9647 kJ/mol # Calculated enthalpy of reaction MgSeO3
+#         Enthalpy of formation:        -215.15 kcal/mol
         -analytic -2.2593e+2 -8.1045e-2 8.4609e+3 9.0278e+1 1.3209e+2
 #       -Range:  0-300
 
 MgSeO3:6H2O
        MgSeO3:6H2O = Mg+2 + SeO3-2 + 6 H2O
         log_k -3.4222
-	-delta_H 11.7236 kJ/mol # Calculated enthalpy of reaction MgSeO3:6H2O
-#	Enthalpy of formation:	-645.771 kcal/mol
+          -delta_H 11.7236 kJ/mol # Calculated enthalpy of reaction MgSeO3:6H2O
+#         Enthalpy of formation:        -645.771 kcal/mol
         -analytic -1.2807e+2 -1.5418e-2 4.0565e+3 4.6728e+1 6.8929e+1
 #       -Range:  0-200
 
 MgUO4
        MgUO4 + 4 H+ = Mg+2 + UO2+2 + 2 H2O
         log_k 23.0023
-	-delta_H -199.336 kJ/mol # Calculated enthalpy of reaction MgUO4
-#	Enthalpy of formation:	-1857.3 kJ/mol
+          -delta_H -199.336 kJ/mol # Calculated enthalpy of reaction MgUO4
+#         Enthalpy of formation:        -1857.3 kJ/mol
         -analytic -9.9954e+1 -2.0142e-2 1.3078e+4 3.4386e+1 2.041e+2
 #       -Range:  0-300
 
 MgV2O6
        MgV2O6 + 2 H2O = Mg+2 + 2 VO4-3 + 4 H+
         log_k -45.8458
-	-delta_H 0 # Not possible to calculate enthalpy of reaction MgV2O6
-#	Enthalpy of formation:	-2201.88 kJ/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction MgV2O6
+#         Enthalpy of formation:        -2201.88 kJ/mol
 
 Millerite
         NiS + H+ = HS- + Ni+2
         log_k -8.0345
-	-delta_H 12.089 kJ/mol # Calculated enthalpy of reaction Millerite
-#	Enthalpy of formation:	-82.171 kJ/mol
+          -delta_H 12.089 kJ/mol # Calculated enthalpy of reaction Millerite
+#         Enthalpy of formation:        -82.171 kJ/mol
         -analytic -1.4848e+2 -4.8834e-2 2.6981e+3 5.8976e+1 4.2145e+1
 #       -Range:  0-300
 
 Minium
         Pb3O4 + 8 H+ = Pb+4 + 2 Pb+2 + 4 H2O
         log_k 16.2585
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Minium
-#	Enthalpy of formation:	-718.493 kJ/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Minium
+#         Enthalpy of formation:        -718.493 kJ/mol
 
 Minnesotaite
         Fe3Si4O10(OH)2 + 6 H+ = 3 Fe+2 + 4 H2O + 4 SiO2
         log_k 13.9805
-	-delta_H -105.211 kJ/mol # Calculated enthalpy of reaction Minnesotaite
-#	Enthalpy of formation:	-1153.37 kcal/mol
+          -delta_H -105.211 kJ/mol # Calculated enthalpy of reaction Minnesotaite
+#         Enthalpy of formation:        -1153.37 kcal/mol
         -analytic -1.8812e+1 1.7261e-2 1.9804e+4 -6.441e+0 -2.0433e+6
 #       -Range:  0-300
 
 Mirabilite
         Na2SO4:10H2O = SO4-2 + 2 Na+ + 10 H2O
         log_k -1.1398
-	-delta_H 79.4128 kJ/mol # Calculated enthalpy of reaction Mirabilite
-#	Enthalpy of formation:	-4328 kJ/mol
+          -delta_H 79.4128 kJ/mol # Calculated enthalpy of reaction Mirabilite
+#         Enthalpy of formation:        -4328 kJ/mol
         -analytic -2.1877e+2 -3.6692e-3 5.9214e+3 8.0361e+1 1.0063e+2
 #       -Range:  0-200
 
 Misenite
         K8H6(SO4)7 = 6 H+ + 7 SO4-2 + 8 K+
         log_k -11.0757
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Misenite
-#	Enthalpy of formation:	0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Misenite
+#         Enthalpy of formation:        0 kcal/mol
 
 Mn
        Mn + 2 H+ + 0.5 O2 = H2O + Mn+2
         log_k 82.9505
-	-delta_H -500.369 kJ/mol # Calculated enthalpy of reaction Mn
-#	Enthalpy of formation:	0 kJ/mol
+          -delta_H -500.369 kJ/mol # Calculated enthalpy of reaction Mn
+#         Enthalpy of formation:        0 kJ/mol
         -analytic -6.5558e+1 -2.0429e-2 2.7571e+4 2.5098e+1 4.3024e+2
 #       -Range:  0-300
 
 Mn(OH)2(am)
        Mn(OH)2 + 2 H+ = Mn+2 + 2 H2O
         log_k 15.3102
-	-delta_H -97.1779 kJ/mol # Calculated enthalpy of reaction Mn(OH)2(am)
-#	Enthalpy of formation:	-695.096 kJ/mol
+          -delta_H -97.1779 kJ/mol # Calculated enthalpy of reaction Mn(OH)2(am)
+#         Enthalpy of formation:        -695.096 kJ/mol
         -analytic -7.8518e+1 -7.5357e-3 8.0198e+3 2.7955e+1 1.3621e+2
 #       -Range:  0-200
 
 Mn(OH)3
        Mn(OH)3 + 3 H+ = Mn+3 + 3 H2O
         log_k 6.3412
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Mn(OH)3
-#	Enthalpy of formation:	0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Mn(OH)3
+#         Enthalpy of formation:        0 kcal/mol
 
 Mn3(PO4)2
        Mn3(PO4)2 + 2 H+ = 2 HPO4-2 + 3 Mn+2
         log_k 0.8167
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Mn3(PO4)2
-#	Enthalpy of formation:	0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Mn3(PO4)2
+#         Enthalpy of formation:        0 kcal/mol
 
 MnCl2:2H2O
        MnCl2:2H2O = Mn+2 + 2 Cl- + 2 H2O
         log_k 4.0067
-	-delta_H -34.4222 kJ/mol # Calculated enthalpy of reaction MnCl2:2H2O
-#	Enthalpy of formation:	-1092.01 kJ/mol
+          -delta_H -34.4222 kJ/mol # Calculated enthalpy of reaction MnCl2:2H2O
+#         Enthalpy of formation:        -1092.01 kJ/mol
         -analytic -6.2823e+1 -2.3959e-2 2.9931e+3 2.5834e+1 5.085e+1
 #       -Range:  0-200
 
 MnCl2:4H2O
        MnCl2:4H2O = Mn+2 + 2 Cl- + 4 H2O
         log_k 2.7563
-	-delta_H -10.7019 kJ/mol # Calculated enthalpy of reaction MnCl2:4H2O
-#	Enthalpy of formation:	-1687.41 kJ/mol
+          -delta_H -10.7019 kJ/mol # Calculated enthalpy of reaction MnCl2:4H2O
+#         Enthalpy of formation:        -1687.41 kJ/mol
         -analytic -1.1049e+2 -2.3376e-2 4.0458e+3 4.3097e+1 6.8742e+1
 #       -Range:  0-200
 
 MnCl2:H2O
        MnCl2:H2O = H2O + Mn+2 + 2 Cl-
         log_k 5.5517
-	-delta_H -50.8019 kJ/mol # Calculated enthalpy of reaction MnCl2:H2O
-#	Enthalpy of formation:	-789.793 kJ/mol
+          -delta_H -50.8019 kJ/mol # Calculated enthalpy of reaction MnCl2:H2O
+#         Enthalpy of formation:        -789.793 kJ/mol
         -analytic -4.5051e+1 -2.5923e-2 2.8739e+3 1.9674e+1 4.8818e+1
 #       -Range:  0-200
 
 MnHPO4
        MnHPO4 = HPO4-2 + Mn+2
         log_k -12.947
-	-delta_H 0 # Not possible to calculate enthalpy of reaction MnHPO4
-#	Enthalpy of formation:	0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction MnHPO4
+#         Enthalpy of formation:        0 kcal/mol
 
 MnO2(gamma)
        MnO2 = 0.5 Mn+2 + 0.5 MnO4-2
         log_k -16.1261
-	-delta_H 0 # Not possible to calculate enthalpy of reaction MnO2(gamma)
-#	Enthalpy of formation:	0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction MnO2(gamma)
+#         Enthalpy of formation:        0 kcal/mol
 
 MnSO4
        MnSO4 = Mn+2 + SO4-2
         log_k 2.6561
-	-delta_H -64.8718 kJ/mol # Calculated enthalpy of reaction MnSO4
-#	Enthalpy of formation:	-1065.33 kJ/mol
+          -delta_H -64.8718 kJ/mol # Calculated enthalpy of reaction MnSO4
+#         Enthalpy of formation:        -1065.33 kJ/mol
         -analytic -2.3088e+2 -8.2694e-2 8.1653e+3 9.3256e+1 1.2748e+2
 #       -Range:  0-300
 
 MnSe
        MnSe = Mn+2 + Se-2
         log_k -10.6848
-	-delta_H 0 # Not possible to calculate enthalpy of reaction MnSe
-#	Enthalpy of formation:	-37 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction MnSe
+#         Enthalpy of formation:        -37 kcal/mol
         -analytic -5.996e+1 -1.5963e-2 1.2813e+3 2.0095e+1 2.001e+1
 #       -Range:  0-300
 
 MnSeO3
        MnSeO3 = Mn+2 + SeO3-2
         log_k -7.27
-	-delta_H 0 # Not possible to calculate enthalpy of reaction MnSeO3
-#	Enthalpy of formation:	0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction MnSeO3
+#         Enthalpy of formation:        0 kcal/mol
 
 MnSeO3:2H2O
        MnSeO3:2H2O = Mn+2 + SeO3-2 + 2 H2O
         log_k -6.3219
-	-delta_H 14.0792 kJ/mol # Calculated enthalpy of reaction MnSeO3:2H2O
-#	Enthalpy of formation:	-314.423 kcal/mol
+          -delta_H 14.0792 kJ/mol # Calculated enthalpy of reaction MnSeO3:2H2O
+#         Enthalpy of formation:        -314.423 kcal/mol
         -analytic -4.3625e+1 -2.0426e-2 -2.5368e+2 1.7876e+1 -4.2927e+0
 #       -Range:  0-200
 
 MnV2O6
        MnV2O6 + 2 H2O = Mn+2 + 2 VO4-3 + 4 H+
         log_k -52.0751
-	-delta_H 0 # Not possible to calculate enthalpy of reaction MnV2O6
-#	Enthalpy of formation:	-447.9 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction MnV2O6
+#         Enthalpy of formation:        -447.9 kcal/mol
 
 Mo
        Mo + 1.5 O2 + H2O = MoO4-2 + 2 H+
         log_k 109.323
-	-delta_H -693.845 kJ/mol # Calculated enthalpy of reaction Mo
-#	Enthalpy of formation:	0 kJ/mol
+          -delta_H -693.845 kJ/mol # Calculated enthalpy of reaction Mo
+#         Enthalpy of formation:        0 kJ/mol
         -analytic -2.0021e+2 -8.3006e-2 4.1629e+4 8.0219e+1 -3.457e+5
 #       -Range:  0-300
 
 MoSe2
        MoSe2 + 3 H2O + 0.5 O2 = MoO4-2 + 2 Se-2 + 6 H+
         log_k -55.1079
-	-delta_H 0 # Not possible to calculate enthalpy of reaction MoSe2
-#	Enthalpy of formation:	-47 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction MoSe2
+#         Enthalpy of formation:        -47 kcal/mol
         -analytic 1.3882e+2 -1.859e-3 -1.7231e+4 -5.4797e+1 -2.9265e+2
 #       -Range:  0-200
 
 Modderite
         CoAs + 3 H+ = AsH3 + Co+3
         log_k -49.5512
-	-delta_H 189.016 kJ/mol # Calculated enthalpy of reaction Modderite
-#	Enthalpy of formation:	-12.208 kcal/mol
+          -delta_H 189.016 kJ/mol # Calculated enthalpy of reaction Modderite
+#         Enthalpy of formation:        -12.208 kcal/mol
 
 Molysite
         FeCl3 = Fe+3 + 3 Cl-
         log_k 13.5517
-	-delta_H -151.579 kJ/mol # Calculated enthalpy of reaction Molysite
-#	Enthalpy of formation:	-399.24 kJ/mol
+          -delta_H -151.579 kJ/mol # Calculated enthalpy of reaction Molysite
+#         Enthalpy of formation:        -399.24 kJ/mol
         -analytic -3.181e+2 -1.2357e-1 1.386e+4 1.301e+2 2.1637e+2
 #       -Range:  0-300
 
 Monohydrocalcite
         CaCO3:H2O + H+ = Ca+2 + H2O + HCO3-
         log_k 2.6824
-	-delta_H -20.5648 kJ/mol # Calculated enthalpy of reaction Monohydrocalcite
-#	Enthalpy of formation:	-1498.29 kJ/mol
+          -delta_H -20.5648 kJ/mol # Calculated enthalpy of reaction Monohydrocalcite
+#         Enthalpy of formation:        -1498.29 kJ/mol
         -analytic -7.2614e+1 -1.7217e-2 3.185e+3 2.8185e+1 5.4111e+1
 #       -Range:  0-200
 
 Monteponite
         CdO + 2 H+ = Cd+2 + H2O
         log_k 15.0972
-	-delta_H -103.386 kJ/mol # Calculated enthalpy of reaction Monteponite
-#	Enthalpy of formation:	-258.35 kJ/mol
+          -delta_H -103.386 kJ/mol # Calculated enthalpy of reaction Monteponite
+#         Enthalpy of formation:        -258.35 kJ/mol
         -analytic -5.0057e+1 -6.3629e-3 7.0898e+3 1.7486e+1 1.2041e+2
 #       -Range:  0-200
 
 Monticellite
         CaMgSiO4 + 4 H+ = Ca+2 + Mg+2 + SiO2 + 2 H2O
         log_k 29.5852
-	-delta_H -195.711 kJ/mol # Calculated enthalpy of reaction Monticellite
-#	Enthalpy of formation:	-540.8 kcal/mol
+          -delta_H -195.711 kJ/mol # Calculated enthalpy of reaction Monticellite
+#         Enthalpy of formation:        -540.8 kcal/mol
         -analytic 1.573e+1 -3.5567e-3 9.0789e+3 -6.3007e+0 1.4166e+2
 #       -Range:  0-300
 
 Montmor-Ca
         Ca.165Mg.33Al1.67Si4O10(OH)2 + 6 H+ = 0.165 Ca+2 + 0.33 Mg+2 + 1.67 Al+3 + 4 H2O + 4 SiO2
         log_k 2.4952
-	-delta_H -100.154 kJ/mol # Calculated enthalpy of reaction Montmor-Ca
-#	Enthalpy of formation:	-1361.5 kcal/mol
+          -delta_H -100.154 kJ/mol # Calculated enthalpy of reaction Montmor-Ca
+#         Enthalpy of formation:        -1361.5 kcal/mol
         -analytic 6.0725e+0 1.0644e-2 1.6024e+4 -1.6334e+1 -1.7982e+6
 #       -Range:  0-300
 
 Montmor-Cs
         Cs.33Mg.33Al1.67Si4O10(OH)2 + 6 H+ = 0.33 Cs+ + 0.33 Mg+2 + 1.67 Al+3 + 4 H2O + 4 SiO2
         log_k 1.9913
-	-delta_H -87.2259 kJ/mol # Calculated enthalpy of reaction Montmor-Cs
-#	Enthalpy of formation:	-1363.52 kcal/mol
+          -delta_H -87.2259 kJ/mol # Calculated enthalpy of reaction Montmor-Cs
+#         Enthalpy of formation:        -1363.52 kcal/mol
         -analytic 9.9136e+0 1.2496e-2 1.565e+4 -1.7601e+1 -1.8434e+6
 #       -Range:  0-300
 
 Montmor-K
         K.33Mg.33Al1.67Si4O10(OH)2 + 6 H+ = 0.33 K+ + 0.33 Mg+2 + 1.67 Al+3 + 4 H2O + 4 SiO2
         log_k 2.1423
-	-delta_H -88.184 kJ/mol # Calculated enthalpy of reaction Montmor-K
-#	Enthalpy of formation:	-1362.83 kcal/mol
+          -delta_H -88.184 kJ/mol # Calculated enthalpy of reaction Montmor-K
+#         Enthalpy of formation:        -1362.83 kcal/mol
         -analytic 8.4757e+0 1.1219e-2 1.5654e+4 -1.6833e+1 -1.8386e+6
 #       -Range:  0-300
 
 Montmor-Mg
         Mg.495Al1.67Si4O10(OH)2 + 6 H+ = 0.495 Mg+2 + 1.67 Al+3 + 4 H2O + 4 SiO2
         log_k 2.3879
-	-delta_H -102.608 kJ/mol # Calculated enthalpy of reaction Montmor-Mg
-#	Enthalpy of formation:	-1357.87 kcal/mol
+          -delta_H -102.608 kJ/mol # Calculated enthalpy of reaction Montmor-Mg
+#         Enthalpy of formation:        -1357.87 kcal/mol
         -analytic -6.8505e+0 9.071e-3 1.6817e+4 -1.1887e+1 -1.8323e+6
 #       -Range:  0-300
 
 Montmor-Na
         Na.33Mg.33Al1.67Si4O10(OH)2 + 6 H+ = 0.33 Mg+2 + 0.33 Na+ + 1.67 Al+3 + 4 H2O + 4 SiO2
         log_k 2.4844
-	-delta_H -93.2165 kJ/mol # Calculated enthalpy of reaction Montmor-Na
-#	Enthalpy of formation:	-1360.69 kcal/mol
+          -delta_H -93.2165 kJ/mol # Calculated enthalpy of reaction Montmor-Na
+#         Enthalpy of formation:        -1360.69 kcal/mol
         -analytic 1.9601e+0 1.1342e-2 1.6051e+4 -1.4718e+1 -1.816e+6
 #       -Range:  0-300
 
 Montroydite
         HgO + 2 H+ = H2O + Hg+2
         log_k 2.4486
-	-delta_H -24.885 kJ/mol # Calculated enthalpy of reaction Montroydite
-#	Enthalpy of formation:	-90.79 kJ/mol
+          -delta_H -24.885 kJ/mol # Calculated enthalpy of reaction Montroydite
+#         Enthalpy of formation:        -90.79 kJ/mol
         -analytic -8.7302e+1 -1.7618e-2 4.0086e+3 3.2957e+1 6.2576e+1
 #       -Range:  0-300
 
 Mordenite
         Ca.2895Na.361Al.94Si5.06O12:3.468H2O + 3.76 H+ = 0.2895 Ca+2 + 0.361 Na+ + 0.94 Al+3 + 5.06 SiO2 + 5.348 H2O
         log_k -5.1969
-	-delta_H 16.7517 kJ/mol # Calculated enthalpy of reaction Mordenite
-#	Enthalpy of formation:	-6736.64 kJ/mol
+          -delta_H 16.7517 kJ/mol # Calculated enthalpy of reaction Mordenite
+#         Enthalpy of formation:        -6736.64 kJ/mol
         -analytic -5.4675e+1 3.2513e-2 2.3412e+4 -1.0419e+0 -3.2292e+6
 #       -Range:  0-300
 
 Mordenite-dehy
         Ca.2895Na.361Al.94Si5.06O12 + 3.76 H+ = 0.2895 Ca+2 + 0.361 Na+ + 0.94 Al+3 + 1.88 H2O + 5.06 SiO2
         log_k 9.9318
-	-delta_H -86.159 kJ/mol # Calculated enthalpy of reaction Mordenite-dehy
-#	Enthalpy of formation:	-5642.44 kJ/mol
+          -delta_H -86.159 kJ/mol # Calculated enthalpy of reaction Mordenite-dehy
+#         Enthalpy of formation:        -5642.44 kJ/mol
         -analytic -5.0841e+1 2.5405e-2 2.7621e+4 -1.6331e+0 -3.1618e+6
 #       -Range:  0-300
 
 Morenosite
         NiSO4:7H2O = Ni+2 + SO4-2 + 7 H2O
         log_k -2.014
-	-delta_H 12.0185 kJ/mol # Calculated enthalpy of reaction Morenosite
-#	Enthalpy of formation:	-2976.46 kJ/mol
+          -delta_H 12.0185 kJ/mol # Calculated enthalpy of reaction Morenosite
+#         Enthalpy of formation:        -2976.46 kJ/mol
         -analytic -2.6654e+2 -7.2132e-2 6.7983e+3 1.0636e+2 1.0616e+2
 #       -Range:  0-300
 
 Muscovite
         KAl3Si3O10(OH)2 + 10 H+ = K+ + 3 Al+3 + 3 SiO2 + 6 H2O
         log_k 13.5858
-	-delta_H -243.224 kJ/mol # Calculated enthalpy of reaction Muscovite
-#	Enthalpy of formation:	-1427.41 kcal/mol
+          -delta_H -243.224 kJ/mol # Calculated enthalpy of reaction Muscovite
+#         Enthalpy of formation:        -1427.41 kcal/mol
         -analytic 3.3085e+1 -1.2425e-2 1.2477e+4 -2.0865e+1 -5.4692e+5
 #       -Range:  0-300
 
 NH4HSe
        NH4HSe = NH3 + Se-2 + 2 H+
         log_k -22.0531
-	-delta_H 0 # Not possible to calculate enthalpy of reaction NH4HSe
-#	Enthalpy of formation:	-133.041 kJ/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction NH4HSe
+#         Enthalpy of formation:        -133.041 kJ/mol
         -analytic -8.8685e+0 6.7342e-3 -5.3028e+3 1.0468e+0 -9.0046e+1
 #       -Range:  0-200
 Na
        Na + H+ + 0.25 O2 = 0.5 H2O + Na+
         log_k 67.3804
-	-delta_H -380.185 kJ/mol # Calculated enthalpy of reaction Na
-#	Enthalpy of formation:	0 kJ/mol
+          -delta_H -380.185 kJ/mol # Calculated enthalpy of reaction Na
+#         Enthalpy of formation:        0 kJ/mol
         -analytic -4.0458e+1 -8.7899e-3 2.1223e+4 1.5927e+1 -1.2715e+4
 #       -Range:  0-300
 
 Na2CO3
        Na2CO3 + H+ = HCO3- + 2 Na+
         log_k 11.1822
-	-delta_H -39.8526 kJ/mol # Calculated enthalpy of reaction Na2CO3
-#	Enthalpy of formation:	-1130.68 kJ/mol
+          -delta_H -39.8526 kJ/mol # Calculated enthalpy of reaction Na2CO3
+#         Enthalpy of formation:        -1130.68 kJ/mol
         -analytic -1.5495e+2 -4.3374e-2 6.4821e+3 6.3571e+1 1.0119e+2
 #       -Range:  0-300
 
 Na2CO3:7H2O
        Na2CO3:7H2O + H+ = HCO3- + 2 Na+ + 7 H2O
         log_k 9.9459
-	-delta_H 27.7881 kJ/mol # Calculated enthalpy of reaction Na2CO3:7H2O
-#	Enthalpy of formation:	-3199.19 kJ/mol
+          -delta_H 27.7881 kJ/mol # Calculated enthalpy of reaction Na2CO3:7H2O
+#         Enthalpy of formation:        -3199.19 kJ/mol
         -analytic -2.0593e+2 -3.4509e-3 8.1601e+3 7.6594e+1 1.3864e+2
 #       -Range:  0-200
 
 Na2Cr2O7
        Na2Cr2O7 + H2O = 2 CrO4-2 + 2 H+ + 2 Na+
         log_k -10.1597
-	-delta_H 21.9702 kJ/mol # Calculated enthalpy of reaction Na2Cr2O7
-#	Enthalpy of formation:	-473 kcal/mol
+          -delta_H 21.9702 kJ/mol # Calculated enthalpy of reaction Na2Cr2O7
+#         Enthalpy of formation:        -473 kcal/mol
         -analytic 4.4885e+1 -2.4919e-2 -5.0321e+3 -1.243e+1 -8.5468e+1
 #       -Range:  0-200
 
 Na2CrO4
        Na2CrO4 = CrO4-2 + 2 Na+
         log_k 2.9103
-	-delta_H -19.5225 kJ/mol # Calculated enthalpy of reaction Na2CrO4
-#	Enthalpy of formation:	-320.8 kcal/mol
+          -delta_H -19.5225 kJ/mol # Calculated enthalpy of reaction Na2CrO4
+#         Enthalpy of formation:        -320.8 kcal/mol
         -analytic 5.4985e+0 -9.9008e-3 1.051e+2 0e+0 0e+0
 #       -Range:  0-200
 
 Na2O
        Na2O + 2 H+ = H2O + 2 Na+
         log_k 67.4269
-	-delta_H -351.636 kJ/mol # Calculated enthalpy of reaction Na2O
-#	Enthalpy of formation:	-99.14 kcal/mol
+          -delta_H -351.636 kJ/mol # Calculated enthalpy of reaction Na2O
+#         Enthalpy of formation:        -99.14 kcal/mol
         -analytic -6.3585e+1 -8.4695e-3 2.0923e+4 2.5601e+1 3.2651e+2
 #       -Range:  0-300
 
 Na2Se
        Na2Se = Se-2 + 2 Na+
         log_k 11.8352
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Na2Se
-#	Enthalpy of formation:	-81.9 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Na2Se
+#         Enthalpy of formation:        -81.9 kcal/mol
         -analytic -6.007e+0 8.2821e-3 4.5816e+3 0e+0 0e+0
 #       -Range:  0-200
 
 Na2Se2
        Na2Se2 + H2O = 0.5 O2 + 2 H+ + 2 Na+ + 2 Se-2
         log_k -61.3466
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Na2Se2
-#	Enthalpy of formation:	-92.8 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Na2Se2
+#         Enthalpy of formation:        -92.8 kcal/mol
         -analytic -2.7836e+1 7.7035e-3 -1.504e+4 5.9131e+0 -2.5539e+2
 #       -Range:  0-200
 
 Na2SiO3
        Na2SiO3 + 2 H+ = H2O + SiO2 + 2 Na+
         log_k 22.2418
-	-delta_H -82.7093 kJ/mol # Calculated enthalpy of reaction Na2SiO3
-#	Enthalpy of formation:	-373.19 kcal/mol
+          -delta_H -82.7093 kJ/mol # Calculated enthalpy of reaction Na2SiO3
+#         Enthalpy of formation:        -373.19 kcal/mol
         -analytic -3.4928e+1 5.6905e-3 1.0284e+4 1.1197e+1 -6.0134e+5
 #       -Range:  0-300
 
 Na2U2O7
        Na2U2O7 + 6 H+ = 2 Na+ + 2 UO2+2 + 3 H2O
         log_k 22.5917
-	-delta_H -172.314 kJ/mol # Calculated enthalpy of reaction Na2U2O7
-#	Enthalpy of formation:	-3203.8 kJ/mol
+          -delta_H -172.314 kJ/mol # Calculated enthalpy of reaction Na2U2O7
+#         Enthalpy of formation:        -3203.8 kJ/mol
         -analytic -8.664e+1 -1.0903e-2 1.1841e+4 2.9406e+1 1.8479e+2
 #       -Range:  0-300
 
 Na2UO4(alpha)
        Na2UO4 + 4 H+ = UO2+2 + 2 H2O + 2 Na+
         log_k 30.0231
-	-delta_H -173.576 kJ/mol # Calculated enthalpy of reaction Na2UO4(alpha)
-#	Enthalpy of formation:	-1897.7 kJ/mol
+          -delta_H -173.576 kJ/mol # Calculated enthalpy of reaction Na2UO4(alpha)
+#         Enthalpy of formation:        -1897.7 kJ/mol
         -analytic -7.9767e+1 -1.0253e-2 1.1963e+4 2.9386e+1 1.8669e+2
 #       -Range:  0-300
 
 Na3H(SO4)2
        Na3H(SO4)2 = H+ + 2 SO4-2 + 3 Na+
         log_k -0.8906
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Na3H(SO4)2
-#	Enthalpy of formation:	0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Na3H(SO4)2
+#         Enthalpy of formation:        0 kcal/mol
 
 Na3UO4
        Na3UO4 + 4 H+ = UO2+ + 2 H2O + 3 Na+
         log_k 56.2574
-	-delta_H -293.703 kJ/mol # Calculated enthalpy of reaction Na3UO4
-#	Enthalpy of formation:	-2024 kJ/mol
+          -delta_H -293.703 kJ/mol # Calculated enthalpy of reaction Na3UO4
+#         Enthalpy of formation:        -2024 kJ/mol
         -analytic -9.6724e+1 -6.2485e-3 1.9469e+4 3.618e+1 3.0382e+2
 #       -Range:  0-300
 
 Na4Ca(SO4)3:2H2O
        Na4Ca(SO4)3:2H2O = Ca+2 + 2 H2O + 3 SO4-2 + 4 Na+
         log_k -5.8938
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Na4Ca(SO4)3:2H2O
-#	Enthalpy of formation:	0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Na4Ca(SO4)3:2H2O
+#         Enthalpy of formation:        0 kcal/mol
 
 Na4SiO4
        Na4SiO4 + 4 H+ = SiO2 + 2 H2O + 4 Na+
         log_k 70.6449
-	-delta_H -327.779 kJ/mol # Calculated enthalpy of reaction Na4SiO4
-#	Enthalpy of formation:	-497.8 kcal/mol
+          -delta_H -327.779 kJ/mol # Calculated enthalpy of reaction Na4SiO4
+#         Enthalpy of formation:        -497.8 kcal/mol
         -analytic -1.1969e+2 -6.5032e-3 2.6469e+4 4.4626e+1 -6.2007e+5
 #       -Range:  0-300
 
 Na4UO2(CO3)3
        Na4UO2(CO3)3 + 3 H+ = UO2+2 + 3 HCO3- + 4 Na+
         log_k 4.0395
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Na4UO2(CO3)3
-#	Enthalpy of formation:	0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Na4UO2(CO3)3
+#         Enthalpy of formation:        0 kcal/mol
 
 Na6Si2O7
        Na6Si2O7 + 6 H+ = 2 SiO2 + 3 H2O + 6 Na+
         log_k 101.6199
-	-delta_H -471.951 kJ/mol # Calculated enthalpy of reaction Na6Si2O7
-#	Enthalpy of formation:	-856.3 kcal/mol
+          -delta_H -471.951 kJ/mol # Calculated enthalpy of reaction Na6Si2O7
+#         Enthalpy of formation:        -856.3 kcal/mol
         -analytic -1.059e+2 4.5576e-3 3.683e+4 3.803e+1 -1.0276e+6
 #       -Range:  0-300
 
 NaBr
        NaBr = Br- + Na+
         log_k 2.9739
-	-delta_H -0.741032 kJ/mol # Calculated enthalpy of reaction NaBr
-#	Enthalpy of formation:	-361.062 kJ/mol
+          -delta_H -0.741032 kJ/mol # Calculated enthalpy of reaction NaBr
+#         Enthalpy of formation:        -361.062 kJ/mol
         -analytic -9.3227e+1 -3.278e-2 2.291e+3 3.9713e+1 3.5777e+1
 #       -Range:  0-300
 
 NaBr:2H2O
        NaBr:2H2O = Br- + Na+ + 2 H2O
         log_k 2.104
-	-delta_H 18.4883 kJ/mol # Calculated enthalpy of reaction NaBr:2H2O
-#	Enthalpy of formation:	-951.968 kJ/mol
+          -delta_H 18.4883 kJ/mol # Calculated enthalpy of reaction NaBr:2H2O
+#         Enthalpy of formation:        -951.968 kJ/mol
         -analytic -4.1855e+1 -4.617e-3 8.3883e+2 1.7182e+1 1.4259e+1
 #       -Range:  0-200
 
 NaFeO2
        NaFeO2 + 4 H+ = Fe+3 + Na+ + 2 H2O
         log_k 19.8899
-	-delta_H -163.339 kJ/mol # Calculated enthalpy of reaction NaFeO2
-#	Enthalpy of formation:	-698.218 kJ/mol
+          -delta_H -163.339 kJ/mol # Calculated enthalpy of reaction NaFeO2
+#         Enthalpy of formation:        -698.218 kJ/mol
         -analytic -7.0047e+1 -9.6226e-3 1.0647e+4 2.3071e+1 1.8082e+2
 #       -Range:  0-200
 
 NaNpO2CO3:3.5H2O
        NaNpO2CO3:3.5H2O + H+ = HCO3- + Na+ + NpO2+ + 3.5 H2O
         log_k -1.2342
-	-delta_H 27.0979 kJ/mol # Calculated enthalpy of reaction NaNpO2CO3:3.5H2O
-#	Enthalpy of formation:	-2935.76 kJ/mol
+          -delta_H 27.0979 kJ/mol # Calculated enthalpy of reaction NaNpO2CO3:3.5H2O
+#         Enthalpy of formation:        -2935.76 kJ/mol
         -analytic -1.4813e+2 -2.7355e-2 3.6537e+3 5.7701e+1 5.7055e+1
 #       -Range:  0-300
 
 NaTcO4
        NaTcO4 = Na+ + TcO4-
         log_k 1.5208
-	-delta_H 0 # Not possible to calculate enthalpy of reaction NaTcO4
-#	Enthalpy of formation:	0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction NaTcO4
+#         Enthalpy of formation:        0 kcal/mol
 
 NaUO3
        NaUO3 + 2 H+ = H2O + Na+ + UO2+
         log_k 8.3371
-	-delta_H -56.365 kJ/mol # Calculated enthalpy of reaction NaUO3
-#	Enthalpy of formation:	-1494.9 kJ/mol
+          -delta_H -56.365 kJ/mol # Calculated enthalpy of reaction NaUO3
+#         Enthalpy of formation:        -1494.9 kJ/mol
         -analytic -3.6363e+1 7.0505e-4 4.5359e+3 1.1828e+1 7.079e+1
 #       -Range:  0-300
 
 Nahcolite
         NaHCO3 = HCO3- + Na+
         log_k -0.1118
-	-delta_H 17.0247 kJ/mol # Calculated enthalpy of reaction Nahcolite
-#	Enthalpy of formation:	-226.4 kcal/mol
+          -delta_H 17.0247 kJ/mol # Calculated enthalpy of reaction Nahcolite
+#         Enthalpy of formation:        -226.4 kcal/mol
         -analytic -2.2282e+2 -5.9693e-2 5.4887e+3 8.9744e+1 8.5712e+1
 #       -Range:  0-300
 
 Nantokite
         CuCl = Cl- + Cu+
         log_k -6.7623
-	-delta_H 41.9296 kJ/mol # Calculated enthalpy of reaction Nantokite
-#	Enthalpy of formation:	-137.329 kJ/mol
+          -delta_H 41.9296 kJ/mol # Calculated enthalpy of reaction Nantokite
+#         Enthalpy of formation:        -137.329 kJ/mol
         -analytic -2.2442e+1 -1.1201e-2 -1.8709e+3 1.0221e+1 -3.1763e+1
 #       -Range:  0-200
 
 Natrolite
         Na2Al2Si3O10:2H2O + 8 H+ = 2 Al+3 + 2 Na+ + 3 SiO2 + 6 H2O
         log_k 18.5204
-	-delta_H -186.971 kJ/mol # Calculated enthalpy of reaction Natrolite
-#	Enthalpy of formation:	-5718.56 kJ/mol
+          -delta_H -186.971 kJ/mol # Calculated enthalpy of reaction Natrolite
+#         Enthalpy of formation:        -5718.56 kJ/mol
         -analytic -2.7712e+1 -2.7963e-3 1.6075e+4 1.5332e+0 -9.5765e+5
 #       -Range:  0-300
 
 Natron
         Na2CO3:10H2O + H+ = HCO3- + 2 Na+ + 10 H2O
         log_k 9.6102
-	-delta_H 50.4781 kJ/mol # Calculated enthalpy of reaction Natron
-#	Enthalpy of formation:	-4079.39 kJ/mol
+          -delta_H 50.4781 kJ/mol # Calculated enthalpy of reaction Natron
+#         Enthalpy of formation:        -4079.39 kJ/mol
         -analytic -1.9981e+2 -2.9247e-2 5.2937e+3 8.0973e+1 8.2662e+1
 #       -Range:  0-300
 
 Natrosilite
         Na2Si2O5 + 2 H+ = H2O + 2 Na+ + 2 SiO2
         log_k 18.1337
-	-delta_H -51.7686 kJ/mol # Calculated enthalpy of reaction Natrosilite
-#	Enthalpy of formation:	-590.36 kcal/mol
+          -delta_H -51.7686 kJ/mol # Calculated enthalpy of reaction Natrosilite
+#         Enthalpy of formation:        -590.36 kcal/mol
         -analytic -2.7628e+1 1.6865e-2 1.3302e+4 4.2356e+0 -1.2828e+6
 #       -Range:  0-300
 
 Naumannite
         Ag2Se = Se-2 + 2 Ag+
         log_k -57.4427
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Naumannite
-#	Enthalpy of formation:	-37.441 kJ/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Naumannite
+#         Enthalpy of formation:        -37.441 kJ/mol
         -analytic -5.3844e+1 -1.0965e-2 -1.4739e+4 1.9842e+1 -2.2998e+2
 #       -Range:  0-300
 
 Nd
        Nd + 3 H+ + 0.75 O2 = Nd+3 + 1.5 H2O
         log_k 182.2233
-	-delta_H -1116.29 kJ/mol # Calculated enthalpy of reaction Nd
-#	Enthalpy of formation:	0 kJ/mol
+          -delta_H -1116.29 kJ/mol # Calculated enthalpy of reaction Nd
+#         Enthalpy of formation:        0 kJ/mol
         -analytic -2.739e+2 -5.6545e-2 7.1502e+4 9.7969e+1 -8.2482e+5
 #       -Range:  0-300
 
 Nd(OH)3
        Nd(OH)3 + 3 H+ = Nd+3 + 3 H2O
         log_k 18.0852
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Nd(OH)3
-#	Enthalpy of formation:	0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Nd(OH)3
+#         Enthalpy of formation:        0 kcal/mol
 
 Nd(OH)3(am)
        Nd(OH)3 + 3 H+ = Nd+3 + 3 H2O
         log_k 20.4852
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Nd(OH)3(am)
-#	Enthalpy of formation:	0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Nd(OH)3(am)
+#         Enthalpy of formation:        0 kcal/mol
 
 Nd(OH)3(c)
        Nd(OH)3 + 3 H+ = Nd+3 + 3 H2O
         log_k 15.7852
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Nd(OH)3(c)
-#	Enthalpy of formation:	0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Nd(OH)3(c)
+#         Enthalpy of formation:        0 kcal/mol
 
 Nd2(CO3)3
        Nd2(CO3)3 + 3 H+ = 2 Nd+3 + 3 HCO3-
         log_k -3.6636
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Nd2(CO3)3
-#	Enthalpy of formation:	0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Nd2(CO3)3
+#         Enthalpy of formation:        0 kcal/mol
 
 Nd2O3
        Nd2O3 + 6 H+ = 2 Nd+3 + 3 H2O
         log_k 58.6
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Nd2O3
-#	Enthalpy of formation:	0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Nd2O3
+#         Enthalpy of formation:        0 kcal/mol
 
 NdF3:.5H2O
        NdF3:.5H2O = 0.5 H2O + Nd+3 + 3 F-
         log_k -18.6
-	-delta_H 0 # Not possible to calculate enthalpy of reaction NdF3:.5H2O
-#	Enthalpy of formation:	0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction NdF3:.5H2O
+#         Enthalpy of formation:        0 kcal/mol
 
 NdOHCO3
        NdOHCO3 + 2 H+ = H2O + HCO3- + Nd+3
         log_k 2.8239
-	-delta_H 0 # Not possible to calculate enthalpy of reaction NdOHCO3
-#	Enthalpy of formation:	0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction NdOHCO3
+#         Enthalpy of formation:        0 kcal/mol
 
 NdPO4:10H2O
        NdPO4:10H2O + H+ = HPO4-2 + Nd+3 + 10 H2O
         log_k -12.1782
-	-delta_H 0 # Not possible to calculate enthalpy of reaction NdPO4:10H2O
-#	Enthalpy of formation:	0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction NdPO4:10H2O
+#         Enthalpy of formation:        0 kcal/mol
 
 Nepheline
         NaAlSiO4 + 4 H+ = Al+3 + Na+ + SiO2 + 2 H2O
         log_k 13.8006
-	-delta_H -135.068 kJ/mol # Calculated enthalpy of reaction Nepheline
-#	Enthalpy of formation:	-500.241 kcal/mol
+          -delta_H -135.068 kJ/mol # Calculated enthalpy of reaction Nepheline
+#         Enthalpy of formation:        -500.241 kcal/mol
         -analytic -2.4856e+1 -8.8171e-3 8.5653e+3 6.0904e+0 -2.2786e+5
 #       -Range:  0-300
 
 Nesquehonite
         MgCO3:3H2O + H+ = HCO3- + Mg+2 + 3 H2O
         log_k 4.9955
-	-delta_H -36.1498 kJ/mol # Calculated enthalpy of reaction Nesquehonite
-#	Enthalpy of formation:	-472.576 kcal/mol
+          -delta_H -36.1498 kJ/mol # Calculated enthalpy of reaction Nesquehonite
+#         Enthalpy of formation:        -472.576 kcal/mol
         -analytic 1.3771e+2 -6.0397e-2 -3.5049e+4 -1.8831e+1 4.4213e+6
 #       -Range:  0-300
 
 Ni
        Ni + 2 H+ + 0.5 O2 = H2O + Ni+2
         log_k 50.9914
-	-delta_H -333.745 kJ/mol # Calculated enthalpy of reaction Ni
-#	Enthalpy of formation:	0 kcal/mol
+          -delta_H -333.745 kJ/mol # Calculated enthalpy of reaction Ni
+#         Enthalpy of formation:        0 kcal/mol
         -analytic -5.8308e+1 -2.0133e-2 1.8444e+4 2.159e+1 2.8781e+2
 #       -Range:  0-300
 
 Ni(OH)2
        Ni(OH)2 + 2 H+ = Ni+2 + 2 H2O
         log_k 12.7485
-	-delta_H -95.6523 kJ/mol # Calculated enthalpy of reaction Ni(OH)2
-#	Enthalpy of formation:	-529.998 kJ/mol
+          -delta_H -95.6523 kJ/mol # Calculated enthalpy of reaction Ni(OH)2
+#         Enthalpy of formation:        -529.998 kJ/mol
         -analytic -6.5279e+1 -5.9499e-3 7.3471e+3 2.229e+1 1.2479e+2
 #       -Range:  0-200
 
 Ni2P2O7
        Ni2P2O7 + H2O = 2 HPO4-2 + 2 Ni+2
         log_k -8.8991
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Ni2P2O7
-#	Enthalpy of formation:	0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Ni2P2O7
+#         Enthalpy of formation:        0 kcal/mol
 
 Ni2SiO4
        Ni2SiO4 + 4 H+ = SiO2 + 2 H2O + 2 Ni+2
         log_k 14.3416
-	-delta_H -127.629 kJ/mol # Calculated enthalpy of reaction Ni2SiO4
-#	Enthalpy of formation:	-341.705 kcal/mol
+          -delta_H -127.629 kJ/mol # Calculated enthalpy of reaction Ni2SiO4
+#         Enthalpy of formation:        -341.705 kcal/mol
         -analytic -4.0414e+1 -1.1194e-2 9.6515e+3 1.2026e+1 -3.6336e+5
 #       -Range:  0-300
 
 Ni3(PO4)2
        Ni3(PO4)2 + 2 H+ = 2 HPO4-2 + 3 Ni+2
         log_k -6.6414
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Ni3(PO4)2
-#	Enthalpy of formation:	0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Ni3(PO4)2
+#         Enthalpy of formation:        0 kcal/mol
 
 NiCO3
        NiCO3 + H+ = HCO3- + Ni+2
         log_k 3.5118
-	-delta_H 0 # Not possible to calculate enthalpy of reaction NiCO3
-#	Enthalpy of formation:	0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction NiCO3
+#         Enthalpy of formation:        0 kcal/mol
 
 NiCl2
        NiCl2 = Ni+2 + 2 Cl-
         log_k 8.6113
-	-delta_H -82.7969 kJ/mol # Calculated enthalpy of reaction NiCl2
-#	Enthalpy of formation:	-305.336 kJ/mol
+          -delta_H -82.7969 kJ/mol # Calculated enthalpy of reaction NiCl2
+#         Enthalpy of formation:        -305.336 kJ/mol
         -analytic -1.2416e+0 -2.3139e-2 2.6529e+3 3.1696e+0 4.5052e+1
 #       -Range:  0-200
 
 NiCl2:2H2O
        NiCl2:2H2O = Ni+2 + 2 Cl- + 2 H2O
         log_k 3.9327
-	-delta_H -37.6746 kJ/mol # Calculated enthalpy of reaction NiCl2:2H2O
-#	Enthalpy of formation:	-922.135 kJ/mol
+          -delta_H -37.6746 kJ/mol # Calculated enthalpy of reaction NiCl2:2H2O
+#         Enthalpy of formation:        -922.135 kJ/mol
         -analytic -4.8814e+1 -2.2602e-2 2.5951e+3 2.0518e+1 4.4086e+1
 #       -Range:  0-200
 
 NiCl2:4H2O
        NiCl2:4H2O = Ni+2 + 2 Cl- + 4 H2O
         log_k 3.8561
-	-delta_H -15.4373 kJ/mol # Calculated enthalpy of reaction NiCl2:4H2O
-#	Enthalpy of formation:	-1516.05 kJ/mol
+          -delta_H -15.4373 kJ/mol # Calculated enthalpy of reaction NiCl2:4H2O
+#         Enthalpy of formation:        -1516.05 kJ/mol
         -analytic -1.0545e+2 -2.4691e-2 3.9978e+3 4.1727e+1 6.7926e+1
 #       -Range:  0-200
 
 NiF2
        NiF2 = Ni+2 + 2 F-
         log_k 0.8772
-	-delta_H -73.1438 kJ/mol # Calculated enthalpy of reaction NiF2
-#	Enthalpy of formation:	-651.525 kJ/mol
+          -delta_H -73.1438 kJ/mol # Calculated enthalpy of reaction NiF2
+#         Enthalpy of formation:        -651.525 kJ/mol
         -analytic -2.5291e+2 -8.4179e-2 9.3429e+3 1.0002e+2 1.4586e+2
 #       -Range:  0-300
 
 NiF2:4H2O
        NiF2:4H2O = Ni+2 + 2 F- + 4 H2O
         log_k -4.0588
-	-delta_H 0 # Not possible to calculate enthalpy of reaction NiF2:4H2O
-#	Enthalpy of formation:	0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction NiF2:4H2O
+#         Enthalpy of formation:        0 kcal/mol
 
 NiSO4
        NiSO4 = Ni+2 + SO4-2
         log_k 5.3197
-	-delta_H -90.5092 kJ/mol # Calculated enthalpy of reaction NiSO4
-#	Enthalpy of formation:	-873.066 kJ/mol
+          -delta_H -90.5092 kJ/mol # Calculated enthalpy of reaction NiSO4
+#         Enthalpy of formation:        -873.066 kJ/mol
         -analytic -1.8878e+2 -7.6403e-2 7.9412e+3 7.6866e+1 1.2397e+2
 #       -Range:  0-300
 
 NiSO4:6H2O(alpha)
        NiSO4:6H2O = Ni+2 + SO4-2 + 6 H2O
         log_k -2.0072
-	-delta_H 4.37983 kJ/mol # Calculated enthalpy of reaction NiSO4:6H2O(alpha)
-#	Enthalpy of formation:	-2682.99 kJ/mol
+          -delta_H 4.37983 kJ/mol # Calculated enthalpy of reaction NiSO4:6H2O(alpha)
+#         Enthalpy of formation:        -2682.99 kJ/mol
         -analytic -1.1937e+2 -1.3785e-2 4.1543e+3 4.3454e+1 7.0587e+1
 #       -Range:  0-200
 
 Nickelbischofite
         NiCl2:6H2O = Ni+2 + 2 Cl- + 6 H2O
         log_k 3.1681
-	-delta_H 0.064088 kJ/mol # Calculated enthalpy of reaction Nickelbischofite
-#	Enthalpy of formation:	-2103.23 kJ/mol
+          -delta_H 0.064088 kJ/mol # Calculated enthalpy of reaction Nickelbischofite
+#         Enthalpy of formation:        -2103.23 kJ/mol
         -analytic -1.434e+2 -2.1257e-2 5.1858e+3 5.4759e+1 8.8112e+1
 #       -Range:  0-200
 
 Ningyoite
         CaUP2O8:2H2O + 2 H+ = Ca+2 + U+4 + 2 H2O + 2 HPO4-2
         log_k -29.7931
-	-delta_H -36.4769 kJ/mol # Calculated enthalpy of reaction Ningyoite
-#	Enthalpy of formation:	-1016.65 kcal/mol
+          -delta_H -36.4769 kJ/mol # Calculated enthalpy of reaction Ningyoite
+#         Enthalpy of formation:        -1016.65 kcal/mol
         -analytic -1.0274e+2 -4.9041e-2 1.7779e+3 3.2973e+1 3.0227e+1
 #       -Range:  0-200
 
 Niter
         KNO3 = K+ + NO3-
         log_k -0.2061
-	-delta_H 35.4794 kJ/mol # Calculated enthalpy of reaction Niter
-#	Enthalpy of formation:	-494.46 kJ/mol
+          -delta_H 35.4794 kJ/mol # Calculated enthalpy of reaction Niter
+#         Enthalpy of formation:        -494.46 kJ/mol
         -analytic -6.5607e+1 -2.8165e-2 -4.0131e+2 3.0361e+1 -6.2425e+0
 #       -Range:  0-300
 
 Nitrobarite
         Ba(NO3)2 = Ba+2 + 2 NO3-
         log_k -2.4523
-	-delta_H 40.8161 kJ/mol # Calculated enthalpy of reaction Nitrobarite
-#	Enthalpy of formation:	-992.082 kJ/mol
+          -delta_H 40.8161 kJ/mol # Calculated enthalpy of reaction Nitrobarite
+#         Enthalpy of formation:        -992.082 kJ/mol
         -analytic -1.6179e+2 -6.5831e-2 1.2142e+3 7.0664e+1 1.8995e+1
 #       -Range:  0-300
 
 Nontronite-Ca
         Ca.165Fe2Al.33Si3.67H2O12 + 7.32 H+ = 0.165 Ca+2 + 0.33 Al+3 + 2 Fe+3 + 3.67 SiO2 + 4.66 H2O
         log_k -11.5822
-	-delta_H -38.138 kJ/mol # Calculated enthalpy of reaction Nontronite-Ca
-#	Enthalpy of formation:	-1166.7 kcal/mol
+          -delta_H -38.138 kJ/mol # Calculated enthalpy of reaction Nontronite-Ca
+#         Enthalpy of formation:        -1166.7 kcal/mol
         -analytic 1.6291e+1 4.3557e-3 1.0221e+4 -1.869e+1 -1.5427e+6
 #       -Range:  0-300
 
 Nontronite-Cs
         Cs.33Si4Fe1.67Mg.33H2O12 + 6 H+ = 0.33 Cs+ + 0.33 Mg+2 + 1.67 Fe+3 + 4 H2O + 4 SiO2
         log_k 5.7975
-	-delta_H -86.6996 kJ/mol # Calculated enthalpy of reaction Nontronite-Cs
-#	Enthalpy of formation:	-1168.54 kcal/mol
+          -delta_H -86.6996 kJ/mol # Calculated enthalpy of reaction Nontronite-Cs
+#         Enthalpy of formation:        -1168.54 kcal/mol
         -analytic -1.1646e+1 1.0033e-2 1.7668e+4 -9.0129e+0 -2.0143e+6
 #       -Range:  0-300
 
 Nontronite-H
         H.33Fe2Al.33Si3.67H2O12 + 6.99 H+ = 0.33 Al+3 + 2 Fe+3 + 3.67 SiO2 + 4.66 H2O
         log_k -12.5401
-	-delta_H -30.452 kJ/mol # Calculated enthalpy of reaction Nontronite-H
-#	Enthalpy of formation:	-1147.12 kcal/mol
+          -delta_H -30.452 kJ/mol # Calculated enthalpy of reaction Nontronite-H
+#         Enthalpy of formation:        -1147.12 kcal/mol
         -analytic 9.7794e+1 1.4055e-2 4.744e+3 -4.7272e+1 -1.2103e+6
 #       -Range:  0-300
 
 Nontronite-K
         K.33Fe2Al.33Si3.67H2O12 + 7.32 H+ = 0.33 Al+3 + 0.33 K+ + 2 Fe+3 + 3.67 SiO2 + 4.66 H2O
         log_k -11.8648
-	-delta_H -26.5822 kJ/mol # Calculated enthalpy of reaction Nontronite-K
-#	Enthalpy of formation:	-1167.93 kcal/mol
+          -delta_H -26.5822 kJ/mol # Calculated enthalpy of reaction Nontronite-K
+#         Enthalpy of formation:        -1167.93 kcal/mol
         -analytic 1.363e+1 4.7708e-3 1.0073e+4 -1.7407e+1 -1.5803e+6
 #       -Range:  0-300
 
 Nontronite-Mg
         Mg.165Fe2Al.33Si3.67H2O12 + 7.32 H+ = 0.165 Mg+2 + 0.33 Al+3 + 2 Fe+3 + 3.67 SiO2 + 4.66 H2O
         log_k -11.62
-	-delta_H -41.1779 kJ/mol # Calculated enthalpy of reaction Nontronite-Mg
-#	Enthalpy of formation:	-1162.93 kcal/mol
+          -delta_H -41.1779 kJ/mol # Calculated enthalpy of reaction Nontronite-Mg
+#         Enthalpy of formation:        -1162.93 kcal/mol
         -analytic 5.5961e+1 1.0139e-2 8.0777e+3 -3.3164e+1 -1.4031e+6
 #       -Range:  0-300
 
 Nontronite-Na
         Na.33Fe2Al.33Si3.67H2O12 + 7.32 H+ = 0.33 Al+3 + 0.33 Na+ + 2 Fe+3 + 3.67 SiO2 + 4.66 H2O
         log_k -11.5263
-	-delta_H -31.5687 kJ/mol # Calculated enthalpy of reaction Nontronite-Na
-#	Enthalpy of formation:	-1165.8 kcal/mol
+          -delta_H -31.5687 kJ/mol # Calculated enthalpy of reaction Nontronite-Na
+#         Enthalpy of formation:        -1165.8 kcal/mol
         -analytic 6.7915e+1 1.2851e-2 7.1218e+3 -3.7112e+1 -1.3758e+6
 #       -Range:  0-300
 
 Np
        Np + 4 H+ + O2 = Np+4 + 2 H2O
         log_k 174.1077
-	-delta_H -1115.54 kJ/mol # Calculated enthalpy of reaction Np
-#	Enthalpy of formation:	0 kJ/mol
+          -delta_H -1115.54 kJ/mol # Calculated enthalpy of reaction Np
+#         Enthalpy of formation:        0 kJ/mol
         -analytic -3.2136e+1 -1.434e-2 5.7853e+4 6.6512e+0 9.0275e+2
 #       -Range:  0-300
 
 Np(HPO4)2
        Np(HPO4)2 = Np+4 + 2 HPO4-2
         log_k -30.9786
-	-delta_H -18.6219 kJ/mol # Calculated enthalpy of reaction Np(HPO4)2
-#	Enthalpy of formation:	-3121.54 kJ/mol
+          -delta_H -18.6219 kJ/mol # Calculated enthalpy of reaction Np(HPO4)2
+#         Enthalpy of formation:        -3121.54 kJ/mol
         -analytic -3.6627e+2 -1.3955e-1 7.137e+3 1.4261e+2 1.1147e+2
 #       -Range:  0-300
 
 Np(OH)4
        Np(OH)4 + 4 H+ = Np+4 + 4 H2O
         log_k 0.8103
-	-delta_H -78.4963 kJ/mol # Calculated enthalpy of reaction Np(OH)4
-#	Enthalpy of formation:	-1620.86 kJ/mol
+          -delta_H -78.4963 kJ/mol # Calculated enthalpy of reaction Np(OH)4
+#         Enthalpy of formation:        -1620.86 kJ/mol
         -analytic -9.5122e+1 -1.0532e-2 7.1132e+3 3.0398e+1 1.1102e+2
 #       -Range:  0-300
 
 Np2O5
        Np2O5 + 2 H+ = H2O + 2 NpO2+
         log_k 9.5
-	-delta_H -94.4576 kJ/mol # Calculated enthalpy of reaction Np2O5
-#	Enthalpy of formation:	-513.232 kcal/mol
+          -delta_H -94.4576 kJ/mol # Calculated enthalpy of reaction Np2O5
+#         Enthalpy of formation:        -513.232 kcal/mol
         -analytic 5.9974e+3 1.4553e+0 -1.7396e+5 -2.3595e+3 -2.9689e+3
 #       -Range: 25-150
 
 NpO2
        NpO2 + 4 H+ = Np+4 + 2 H2O
         log_k -7.8026
-	-delta_H -53.6087 kJ/mol # Calculated enthalpy of reaction NpO2
-#	Enthalpy of formation:	-1074.07 kJ/mol
+          -delta_H -53.6087 kJ/mol # Calculated enthalpy of reaction NpO2
+#         Enthalpy of formation:        -1074.07 kJ/mol
         -analytic -7.0053e+1 -1.1017e-2 4.4742e+3 2.0421e+1 6.9836e+1
 #       -Range:  0-300
 
 NpO2(OH)2
        NpO2(OH)2 + 2 H+ = NpO2+2 + 2 H2O
         log_k 5.9851
-	-delta_H -54.9977 kJ/mol # Calculated enthalpy of reaction NpO2(OH)2
-#	Enthalpy of formation:	-1377.16 kJ/mol
+          -delta_H -54.9977 kJ/mol # Calculated enthalpy of reaction NpO2(OH)2
+#         Enthalpy of formation:        -1377.16 kJ/mol
         -analytic -2.7351e+1 -1.5987e-3 3.8301e+3 8.4735e+0 5.9773e+1
 #       -Range:  0-300
 
 NpO2OH(am)
        NpO2OH + H+ = H2O + NpO2+
         log_k 4.2364
-	-delta_H -39.6673 kJ/mol # Calculated enthalpy of reaction NpO2OH(am)
-#	Enthalpy of formation:	-1224.16 kJ/mol
+          -delta_H -39.6673 kJ/mol # Calculated enthalpy of reaction NpO2OH(am)
+#         Enthalpy of formation:        -1224.16 kJ/mol
         -analytic -3.8824e+0 6.7122e-3 2.539e+3 -9.704e-1 3.9619e+1
 #       -Range:  0-300
 
 Okenite
         CaSi2O4(OH)2:H2O + 2 H+ = Ca+2 + 2 SiO2 + 3 H2O
         log_k 10.3816
-	-delta_H -19.4974 kJ/mol # Calculated enthalpy of reaction Okenite
-#	Enthalpy of formation:	-749.641 kcal/mol
+          -delta_H -19.4974 kJ/mol # Calculated enthalpy of reaction Okenite
+#         Enthalpy of formation:        -749.641 kcal/mol
         -analytic -7.7353e+1 1.5091e-2 1.3023e+4 2.1337e+1 -1.1831e+6
 #       -Range:  0-300
 
 Orpiment
         As2S3 + 6 H2O = 2 H2AsO3- + 3 HS- + 5 H+
         log_k -79.4159
-	-delta_H 406.539 kJ/mol # Calculated enthalpy of reaction Orpiment
-#	Enthalpy of formation:	-169.423 kJ/mol
+          -delta_H 406.539 kJ/mol # Calculated enthalpy of reaction Orpiment
+#         Enthalpy of formation:        -169.423 kJ/mol
         -analytic -3.3964e+2 -1.4977e-1 -1.5711e+4 1.4448e+2 -2.4505e+2
 #       -Range:  0-300
 
 Otavite
         CdCO3 + H+ = Cd+2 + HCO3-
         log_k -1.7712
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Otavite
-#	Enthalpy of formation:	0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Otavite
+#         Enthalpy of formation:        0 kcal/mol
 
 Ottemannite
         Sn2S3 + 3 H+ = Sn+2 + Sn+4 + 3 HS-
         log_k -46.2679
-	-delta_H 236.727 kJ/mol # Calculated enthalpy of reaction Ottemannite
-#	Enthalpy of formation:	-63 kcal/mol
+          -delta_H 236.727 kJ/mol # Calculated enthalpy of reaction Ottemannite
+#         Enthalpy of formation:        -63 kcal/mol
         -analytic -6.2863e+1 -5.9171e-2 -1.3469e+4 3.2092e+1 -2.287e+2
 #       -Range:  0-200
 
 Oxychloride-Mg
         Mg2Cl(OH)3:4H2O + 3 H+ = Cl- + 2 Mg+2 + 7 H2O
         log_k 25.8319
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Oxychloride-Mg
-#	Enthalpy of formation:	0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Oxychloride-Mg
+#         Enthalpy of formation:        0 kcal/mol
 
 P
        P + 1.5 H2O + 1.25 O2 = HPO4-2 + 2 H+
         log_k 132.1032
-	-delta_H -848.157 kJ/mol # Calculated enthalpy of reaction P
-#	Enthalpy of formation:	0 kJ/mol
+          -delta_H -848.157 kJ/mol # Calculated enthalpy of reaction P
+#         Enthalpy of formation:        0 kJ/mol
         -analytic -9.2727e+1 -6.8342e-2 4.3465e+4 4.0156e+1 6.7826e+2
 #       -Range:  0-300
 
 Paragonite
         NaAl3Si3O10(OH)2 + 10 H+ = Na+ + 3 Al+3 + 3 SiO2 + 6 H2O
         log_k 17.522
-	-delta_H -275.056 kJ/mol # Calculated enthalpy of reaction Paragonite
-#	Enthalpy of formation:	-1416.96 kcal/mol
+          -delta_H -275.056 kJ/mol # Calculated enthalpy of reaction Paragonite
+#         Enthalpy of formation:        -1416.96 kcal/mol
         -analytic 3.5507e+1 -1.072e-2 1.3519e+4 -2.2283e+1 -4.5657e+5
 #       -Range:  0-300
 
 Paralaurionite
         PbClOH + H+ = Cl- + H2O + Pb+2
         log_k 0.2035
-	-delta_H 8.41948 kJ/mol # Calculated enthalpy of reaction Paralaurionite
-#	Enthalpy of formation:	-460.417 kJ/mol
+          -delta_H 8.41948 kJ/mol # Calculated enthalpy of reaction Paralaurionite
+#         Enthalpy of formation:        -460.417 kJ/mol
         -analytic -1.1245e+1 -1.052e-2 -5.3551e+2 6.6175e+0 -9.0896e+0
 #       -Range:  0-200
 
 Pargasite
         NaCa2Al3Mg4Si6O22(OH)2 + 22 H+ = Na+ + 2 Ca+2 + 3 Al+3 + 4 Mg+2 + 6 SiO2 + 12 H2O
         log_k 101.9939
-	-delta_H -880.205 kJ/mol # Calculated enthalpy of reaction Pargasite
-#	Enthalpy of formation:	-3016.62 kcal/mol
+          -delta_H -880.205 kJ/mol # Calculated enthalpy of reaction Pargasite
+#         Enthalpy of formation:        -3016.62 kcal/mol
         -analytic -6.7889e+1 -3.7817e-2 5.0493e+4 9.2705e+0 -1.0163e+6
 #       -Range:  0-300
 
 Parsonsite
         Pb2UO2(PO4)2:2H2O + 2 H+ = UO2+2 + 2 H2O + 2 HPO4-2 + 2 Pb+2
         log_k -27.7911
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Parsonsite
-#	Enthalpy of formation:	0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Parsonsite
+#         Enthalpy of formation:        0 kcal/mol
 
 Pb
        Pb + 2 H+ + 0.5 O2 = H2O + Pb+2
         log_k 47.1871
-	-delta_H -278.851 kJ/mol # Calculated enthalpy of reaction Pb
-#	Enthalpy of formation:	0 kJ/mol
+          -delta_H -278.851 kJ/mol # Calculated enthalpy of reaction Pb
+#         Enthalpy of formation:        0 kJ/mol
         -analytic -3.1784e+1 -1.4816e-2 1.4984e+4 1.3383e+1 2.3381e+2
 #       -Range:  0-300
 
 Pb(H2PO4)2
        Pb(H2PO4)2 = Pb+2 + 2 H+ + 2 HPO4-2
         log_k -9.84
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Pb(H2PO4)2
-#	Enthalpy of formation:	0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Pb(H2PO4)2
+#         Enthalpy of formation:        0 kcal/mol
 
 Pb(IO3)2
        Pb(IO3)2 = Pb+2 + 2 IO3-
         log_k -12.5173
-	-delta_H 53.7783 kJ/mol # Calculated enthalpy of reaction Pb(IO3)2
-#	Enthalpy of formation:	-495.525 kJ/mol
+          -delta_H 53.7783 kJ/mol # Calculated enthalpy of reaction Pb(IO3)2
+#         Enthalpy of formation:        -495.525 kJ/mol
         -analytic -5.3573e+0 -1.4164e-2 -3.6236e+3 3.7209e+0 -6.1532e+1
 #       -Range:  0-200
 
 Pb(N3)2(mono)
        Pb(N3)2 = Pb+2 + 2 N3-
         log_k -8.3583
-	-delta_H 72.9495 kJ/mol # Calculated enthalpy of reaction Pb(N3)2(mono)
-#	Enthalpy of formation:	478.251 kJ/mol
+          -delta_H 72.9495 kJ/mol # Calculated enthalpy of reaction Pb(N3)2(mono)
+#         Enthalpy of formation:        478.251 kJ/mol
         -analytic 6.0051e+1 -1.1168e-2 -7.0041e+3 -1.6812e+1 -1.1896e+2
 #       -Range:  0-200
 
 Pb(N3)2(orth)
        Pb(N3)2 = Pb+2 + 2 N3-
         log_k -8.7963
-	-delta_H 75.0615 kJ/mol # Calculated enthalpy of reaction Pb(N3)2(orth)
-#	Enthalpy of formation:	476.139 kJ/mol
+          -delta_H 75.0615 kJ/mol # Calculated enthalpy of reaction Pb(N3)2(orth)
+#         Enthalpy of formation:        476.139 kJ/mol
         -analytic 5.9779e+1 -1.1215e-2 -7.1081e+3 -1.6732e+1 -1.2073e+2
 #       -Range:  0-200
 
 Pb(Thiocyanate)2
        Pb(Thiocyanate)2 = Pb+2 + 2 Thiocyanate-
         log_k -0.091
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Pb(Thiocyanate)2
-#	Enthalpy of formation:	151.212 kJ/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Pb(Thiocyanate)2
+#         Enthalpy of formation:        151.212 kJ/mol
         -analytic 7.4247e+0 -1.6226e-2 0e+0 0e+0 -2.3938e+5
 #       -Range:  0-200
 
 Pb2Cl2CO3
        Pb2Cl2CO3 + H+ = HCO3- + 2 Cl- + 2 Pb+2
         log_k -9.618
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Pb2Cl2CO3
-#	Enthalpy of formation:	0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Pb2Cl2CO3
+#         Enthalpy of formation:        0 kcal/mol
 
 Pb2Cl5NH4
        Pb2Cl5NH4 = H+ + NH3 + 2 Pb+2 + 5 Cl-
         log_k -19.61
-	-delta_H 119.617 kJ/mol # Calculated enthalpy of reaction Pb2Cl5NH4
-#	Enthalpy of formation:	-1034.51 kJ/mol
+          -delta_H 119.617 kJ/mol # Calculated enthalpy of reaction Pb2Cl5NH4
+#         Enthalpy of formation:        -1034.51 kJ/mol
         -analytic 1.3149e+1 -4.8598e-2 -9.8473e+3 5.9552e+0 -1.6723e+2
 #       -Range:  0-200
 
 Pb2O(N3)2
        Pb2O(N3)2 + 2 H+ = H2O + 2 N3- + 2 Pb+2
         log_k -13.7066
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Pb2O(N3)2
-#	Enthalpy of formation:	0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Pb2O(N3)2
+#         Enthalpy of formation:        0 kcal/mol
 
 Pb2SiO4
        Pb2SiO4 + 4 H+ = SiO2 + 2 H2O + 2 Pb+2
         log_k 18.037
-	-delta_H -83.9883 kJ/mol # Calculated enthalpy of reaction Pb2SiO4
-#	Enthalpy of formation:	-1363.55 kJ/mol
+          -delta_H -83.9883 kJ/mol # Calculated enthalpy of reaction Pb2SiO4
+#         Enthalpy of formation:        -1363.55 kJ/mol
         -analytic 2.7287e+2 6.3875e-2 -3.7001e+3 -1.0568e+2 -6.2927e+1
 #       -Range:  0-200
 
 Pb3(PO4)2
        Pb3(PO4)2 + 2 H+ = 2 HPO4-2 + 3 Pb+2
         log_k -19.9744
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Pb3(PO4)2
-#	Enthalpy of formation:	0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Pb3(PO4)2
+#         Enthalpy of formation:        0 kcal/mol
 
 Pb3SO6
        Pb3SO6 + 4 H+ = SO4-2 + 2 H2O + 3 Pb+2
         log_k 10.5981
-	-delta_H -79.3438 kJ/mol # Calculated enthalpy of reaction Pb3SO6
-#	Enthalpy of formation:	-1399.17 kJ/mol
+          -delta_H -79.3438 kJ/mol # Calculated enthalpy of reaction Pb3SO6
+#         Enthalpy of formation:        -1399.17 kJ/mol
         -analytic -5.3308e+0 -1.8639e-2 3.0245e+3 4.576e+0 5.1362e+1
 #       -Range:  0-200
 
 Pb4Cl2(OH)6
        Pb4Cl2(OH)6 + 6 H+ = 2 Cl- + 4 Pb+2 + 6 H2O
         log_k 17.2793
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Pb4Cl2(OH)6
-#	Enthalpy of formation:	0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Pb4Cl2(OH)6
+#         Enthalpy of formation:        0 kcal/mol
 
 Pb4O(PO4)2
        Pb4O(PO4)2 + 4 H+ = H2O + 2 HPO4-2 + 4 Pb+2
         log_k -12.5727
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Pb4O(PO4)2
-#	Enthalpy of formation:	0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Pb4O(PO4)2
+#         Enthalpy of formation:        0 kcal/mol
 
 Pb4SO7
        Pb4SO7 + 6 H+ = SO4-2 + 3 H2O + 4 Pb+2
         log_k 21.7354
-	-delta_H -136.566 kJ/mol # Calculated enthalpy of reaction Pb4SO7
-#	Enthalpy of formation:	-1626.87 kJ/mol
+          -delta_H -136.566 kJ/mol # Calculated enthalpy of reaction Pb4SO7
+#         Enthalpy of formation:        -1626.87 kJ/mol
         -analytic -2.6884e+1 -2.1429e-2 6.839e+3 1.2951e+1 1.1614e+2
 #       -Range:  0-200
 
 PbBr2
        PbBr2 = Pb+2 + 2 Br-
         log_k -5.2413
-	-delta_H 36.3838 kJ/mol # Calculated enthalpy of reaction PbBr2
-#	Enthalpy of formation:	-278.47 kJ/mol
+          -delta_H 36.3838 kJ/mol # Calculated enthalpy of reaction PbBr2
+#         Enthalpy of formation:        -278.47 kJ/mol
         -analytic 3.0977e+1 -1.6567e-2 -4.2879e+3 -6.8329e+0 -7.2825e+1
 #       -Range:  0-200
 
 PbBrF
        PbBrF = Br- + F- + Pb+2
         log_k -8.0418
-	-delta_H 0 # Not possible to calculate enthalpy of reaction PbBrF
-#	Enthalpy of formation:	0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction PbBrF
+#         Enthalpy of formation:        0 kcal/mol
 
 PbCO3.PbO
        PbCO3PbO + 3 H+ = H2O + HCO3- + 2 Pb+2
         log_k 9.6711
-	-delta_H -55.4286 kJ/mol # Calculated enthalpy of reaction PbCO3.PbO
-#	Enthalpy of formation:	-918.502 kJ/mol
+          -delta_H -55.4286 kJ/mol # Calculated enthalpy of reaction PbCO3.PbO
+#         Enthalpy of formation:        -918.502 kJ/mol
         -analytic -4.216e+1 -1.4124e-2 3.8661e+3 1.7404e+1 6.5667e+1
 #       -Range:  0-200
 
 PbF2
        PbF2 = Pb+2 + 2 F-
         log_k -5.2047
-	-delta_H -5.83772 kJ/mol # Calculated enthalpy of reaction PbF2
-#	Enthalpy of formation:	-663.937 kJ/mol
+          -delta_H -5.83772 kJ/mol # Calculated enthalpy of reaction PbF2
+#         Enthalpy of formation:        -663.937 kJ/mol
         -analytic -2.2712e+2 -7.9552e-2 5.2198e+3 9.2173e+1 8.1516e+1
 #       -Range:  0-300
 
 PbFCl
        PbFCl = Cl- + F- + Pb+2
         log_k -8.982
-	-delta_H 33.1852 kJ/mol # Calculated enthalpy of reaction PbFCl
-#	Enthalpy of formation:	-534.692 kJ/mol
+          -delta_H 33.1852 kJ/mol # Calculated enthalpy of reaction PbFCl
+#         Enthalpy of formation:        -534.692 kJ/mol
         -analytic 6.1688e+0 -2.0732e-2 -3.4666e+3 1.0697e+0 -5.8869e+1
 #       -Range:  0-200
 
 PbHPO4
        PbHPO4 = HPO4-2 + Pb+2
         log_k -15.7275
-	-delta_H 0 # Not possible to calculate enthalpy of reaction PbHPO4
-#	Enthalpy of formation:	0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction PbHPO4
+#         Enthalpy of formation:        0 kcal/mol
 
 PbI2
        PbI2 = Pb+2 + 2 I-
         log_k -8.0418
-	-delta_H 62.5717 kJ/mol # Calculated enthalpy of reaction PbI2
-#	Enthalpy of formation:	-175.456 kJ/mol
+          -delta_H 62.5717 kJ/mol # Calculated enthalpy of reaction PbI2
+#         Enthalpy of formation:        -175.456 kJ/mol
         -analytic 1.5277e+1 -2.0582e-2 -5.1256e+3 0e+0 0e+0
 #       -Range:  0-200
 
 PbSO4(NH3)2
        PbSO4(NH3)2 = Pb+2 + SO4-2 + 2 NH3
         log_k -2.0213
-	-delta_H 28.284 kJ/mol # Calculated enthalpy of reaction PbSO4(NH3)2
-#	Enthalpy of formation:	-1099.64 kJ/mol
+          -delta_H 28.284 kJ/mol # Calculated enthalpy of reaction PbSO4(NH3)2
+#         Enthalpy of formation:        -1099.64 kJ/mol
         -analytic 3.5718e-1 -1.0192e-2 -2.0095e+3 2.9853e+0 -3.4124e+1
 #       -Range:  0-200
 
 PbSO4(NH3)4
        PbSO4(NH3)4 = Pb+2 + SO4-2 + 4 NH3
         log_k 1.5024
-	-delta_H 31.155 kJ/mol # Calculated enthalpy of reaction PbSO4(NH3)4
-#	Enthalpy of formation:	-1265.18 kJ/mol
+          -delta_H 31.155 kJ/mol # Calculated enthalpy of reaction PbSO4(NH3)4
+#         Enthalpy of formation:        -1265.18 kJ/mol
         -analytic -4.108e+1 -7.2307e-3 6.6637e+1 1.7984e+1 1.146e+0
 #       -Range:  0-200
 
 PbSeO4
        PbSeO4 = Pb+2 + SeO4-2
         log_k -6.9372
-	-delta_H 10.8967 kJ/mol # Calculated enthalpy of reaction PbSeO4
-#	Enthalpy of formation:	-609.125 kJ/mol
+          -delta_H 10.8967 kJ/mol # Calculated enthalpy of reaction PbSeO4
+#         Enthalpy of formation:        -609.125 kJ/mol
         -analytic 3.1292e+1 -1.4192e-2 -3.098e+3 -9.5448e+0 -5.2618e+1
 #       -Range:  0-200
 
 Pd
        Pd + 2 H+ + 0.5 O2 = H2O + Pd+2
         log_k 12.0688
-	-delta_H -103.709 kJ/mol # Calculated enthalpy of reaction Pd
-#	Enthalpy of formation:	0 kcal/mol
+          -delta_H -103.709 kJ/mol # Calculated enthalpy of reaction Pd
+#         Enthalpy of formation:        0 kcal/mol
         -analytic -6.253e+1 -1.9774e-2 6.7013e+3 2.3441e+1 1.0459e+2
 #       -Range:  0-300
 
 PdO
        PdO + 2 H+ = H2O + Pd+2
         log_k 0.0643
-	-delta_H -24.422 kJ/mol # Calculated enthalpy of reaction PdO
-#	Enthalpy of formation:	-20.4 kcal/mol
+          -delta_H -24.422 kJ/mol # Calculated enthalpy of reaction PdO
+#         Enthalpy of formation:        -20.4 kcal/mol
         -analytic -8.8921e+1 -1.9031e-2 3.8537e+3 3.3028e+1 6.0159e+1
 #       -Range:  0-300
 
 Penroseite
         NiSe2 + H2O = 0.5 O2 + Ni+2 + 2 H+ + 2 Se-2
         log_k -98.8004
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Penroseite
-#	Enthalpy of formation:	-26 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Penroseite
+#         Enthalpy of formation:        -26 kcal/mol
         -analytic -4.7339e+1 -1.2035e-2 -2.3589e+4 1.2624e+1 -3.6808e+2
 #       -Range:  0-300
 
 Pentahydrite
         MgSO4:5H2O = Mg+2 + SO4-2 + 5 H2O
         log_k -1.3872
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Pentahydrite
-#	Enthalpy of formation:	0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Pentahydrite
+#         Enthalpy of formation:        0 kcal/mol
 
 Periclase
         MgO + 2 H+ = H2O + Mg+2
         log_k 21.3354
-	-delta_H -150.139 kJ/mol # Calculated enthalpy of reaction Periclase
-#	Enthalpy of formation:	-143.8 kcal/mol
+          -delta_H -150.139 kJ/mol # Calculated enthalpy of reaction Periclase
+#         Enthalpy of formation:        -143.8 kcal/mol
         -analytic -8.8465e+1 -1.839e-2 1.0414e+4 3.2469e+1 1.6253e+2
 #       -Range:  0-300
 
 Petalite
         LiAlSi4O10 + 4 H+ = Al+3 + Li+ + 2 H2O + 4 SiO2
         log_k -3.8153
-	-delta_H -13.1739 kJ/mol # Calculated enthalpy of reaction Petalite
-#	Enthalpy of formation:	-4886.15 kJ/mol
+          -delta_H -13.1739 kJ/mol # Calculated enthalpy of reaction Petalite
+#         Enthalpy of formation:        -4886.15 kJ/mol
         -analytic -6.6355e+0 2.4316e-2 1.5949e+4 -1.3341e+1 -2.2265e+6
 #       -Range:  0-300
 
 Phlogopite
         KAlMg3Si3O10(OH)2 + 10 H+ = Al+3 + K+ + 3 Mg+2 + 3 SiO2 + 6 H2O
         log_k 37.44
-	-delta_H -310.503 kJ/mol # Calculated enthalpy of reaction Phlogopite
-#	Enthalpy of formation:	-1488.07 kcal/mol
+          -delta_H -310.503 kJ/mol # Calculated enthalpy of reaction Phlogopite
+#         Enthalpy of formation:        -1488.07 kcal/mol
         -analytic -8.773e+1 -1.7253e-2 2.3748e+4 2.4465e+1 -8.9045e+5
 #       -Range:  0-300
 
 Phosgenite
         Pb2(CO3)Cl2 + H+ = HCO3- + 2 Cl- + 2 Pb+2
         log_k -9.6355
-	-delta_H 49.0844 kJ/mol # Calculated enthalpy of reaction Phosgenite
-#	Enthalpy of formation:	-1071.34 kJ/mol
+          -delta_H 49.0844 kJ/mol # Calculated enthalpy of reaction Phosgenite
+#         Enthalpy of formation:        -1071.34 kJ/mol
         -analytic 3.4909e+0 -2.9365e-2 -4.6327e+3 4.5068e+0 -7.8671e+1
 #       -Range:  0-200
 
 Picromerite
         K2Mg(SO4)2:6H2O = Mg+2 + 2 K+ + 2 SO4-2 + 6 H2O
         log_k -4.4396
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Picromerite
-#	Enthalpy of formation:	0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Picromerite
+#         Enthalpy of formation:        0 kcal/mol
 
 Pirssonite
         Na2Ca(CO3)2:2H2O + 2 H+ = Ca+2 + 2 H2O + 2 HCO3- + 2 Na+
         log_k 11.323
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Pirssonite
-#	Enthalpy of formation:	0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Pirssonite
+#         Enthalpy of formation:        0 kcal/mol
 
 Plattnerite
         PbO2 + 4 H+ = Pb+4 + 2 H2O
         log_k -7.9661
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Plattnerite
-#	Enthalpy of formation:	-277.363 kJ/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Plattnerite
+#         Enthalpy of formation:        -277.363 kJ/mol
 
 Plumbogummite
         PbAl3(PO4)2(OH)5:H2O + 7 H+ = Pb+2 + 2 HPO4-2 + 3 Al+3 + 6 H2O
         log_k -8.1463
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Plumbogummite
-#	Enthalpy of formation:	0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Plumbogummite
+#         Enthalpy of formation:        0 kcal/mol
 
 Pm
        Pm + 3 H+ + 0.75 O2 = Pm+3 + 1.5 H2O
         log_k 180.6737
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Pm
-#	Enthalpy of formation:	0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Pm
+#         Enthalpy of formation:        0 kcal/mol
 
 Pm(OH)3
        Pm(OH)3 + 3 H+ = Pm+3 + 3 H2O
         log_k 17.4852
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Pm(OH)3
-#	Enthalpy of formation:	0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Pm(OH)3
+#         Enthalpy of formation:        0 kcal/mol
 
 Pm(OH)3(am)
        Pm(OH)3 + 3 H+ = Pm+3 + 3 H2O
         log_k 18.2852
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Pm(OH)3(am)
-#	Enthalpy of formation:	0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Pm(OH)3(am)
+#         Enthalpy of formation:        0 kcal/mol
 
 Pm2(CO3)3
        Pm2(CO3)3 + 3 H+ = 2 Pm+3 + 3 HCO3-
         log_k -3.5636
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Pm2(CO3)3
-#	Enthalpy of formation:	0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Pm2(CO3)3
+#         Enthalpy of formation:        0 kcal/mol
 
 Pm2O3
        Pm2O3 + 6 H+ = 2 Pm+3 + 3 H2O
         log_k 48.8
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Pm2O3
-#	Enthalpy of formation:	0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Pm2O3
+#         Enthalpy of formation:        0 kcal/mol
 
 PmF3:.5H2O
        PmF3:.5H2O = 0.5 H2O + Pm+3 + 3 F-
         log_k -18.1
-	-delta_H 0 # Not possible to calculate enthalpy of reaction PmF3:.5H2O
-#	Enthalpy of formation:	0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction PmF3:.5H2O
+#         Enthalpy of formation:        0 kcal/mol
 
 PmPO4:10H2O
        PmPO4:10H2O + H+ = HPO4-2 + Pm+3 + 10 H2O
         log_k -12.1782
-	-delta_H 0 # Not possible to calculate enthalpy of reaction PmPO4:10H2O
-#	Enthalpy of formation:	0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction PmPO4:10H2O
+#         Enthalpy of formation:        0 kcal/mol
 
 Polydymite
         Ni3S4 + 2 H+ = S2-2 + 2 HS- + 3 Ni+2
         log_k -48.9062
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Polydymite
-#	Enthalpy of formation:	-78.014 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Polydymite
+#         Enthalpy of formation:        -78.014 kcal/mol
         -analytic -1.803e+1 -4.6945e-2 -1.1557e+4 8.8339e+0 -1.9625e+2
 #       -Range:  0-200
 
 Polyhalite
         K2MgCa2(SO4)4:2H2O = Mg+2 + 2 Ca+2 + 2 H2O + 2 K+ + 4 SO4-2
         log_k -14.3124
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Polyhalite
-#	Enthalpy of formation:	0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Polyhalite
+#         Enthalpy of formation:        0 kcal/mol
 
 Portlandite
         Ca(OH)2 + 2 H+ = Ca+2 + 2 H2O
         log_k 22.5552
-	-delta_H -128.686 kJ/mol # Calculated enthalpy of reaction Portlandite
-#	Enthalpy of formation:	-986.074 kJ/mol
+          -delta_H -128.686 kJ/mol # Calculated enthalpy of reaction Portlandite
+#         Enthalpy of formation:        -986.074 kJ/mol
         -analytic -8.3848e+1 -1.8373e-2 9.3154e+3 3.2584e+1 1.4538e+2
 #       -Range:  0-300
 
 Pr
        Pr + 3 H+ + 0.75 O2 = Pr+3 + 1.5 H2O
         log_k 183.6893
-	-delta_H -1125.92 kJ/mol # Calculated enthalpy of reaction Pr
-#	Enthalpy of formation:	0 kJ/mol
+          -delta_H -1125.92 kJ/mol # Calculated enthalpy of reaction Pr
+#         Enthalpy of formation:        0 kJ/mol
         -analytic -4.1136e+2 -7.5853e-2 7.9974e+4 1.4718e+2 -1.3148e+6
 #       -Range:  0-300
 
 Pr(OH)3
        Pr(OH)3 + 3 H+ = Pr+3 + 3 H2O
         log_k 19.5852
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Pr(OH)3
-#	Enthalpy of formation:	0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Pr(OH)3
+#         Enthalpy of formation:        0 kcal/mol
 
 Pr(OH)3(am)
        Pr(OH)3 + 3 H+ = Pr+3 + 3 H2O
         log_k 21.0852
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Pr(OH)3(am)
-#	Enthalpy of formation:	0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Pr(OH)3(am)
+#         Enthalpy of formation:        0 kcal/mol
 
 Pr2(CO3)3
        Pr2(CO3)3 + 3 H+ = 2 Pr+3 + 3 HCO3-
         log_k -3.8136
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Pr2(CO3)3
-#	Enthalpy of formation:	0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Pr2(CO3)3
+#         Enthalpy of formation:        0 kcal/mol
 
 Pr2O3
        Pr2O3 + 6 H+ = 2 Pr+3 + 3 H2O
         log_k 61.4
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Pr2O3
-#	Enthalpy of formation:	0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Pr2O3
+#         Enthalpy of formation:        0 kcal/mol
 
 PrF3:.5H2O
        PrF3:.5H2O = 0.5 H2O + Pr+3 + 3 F-
         log_k -18.7
-	-delta_H 0 # Not possible to calculate enthalpy of reaction PrF3:.5H2O
-#	Enthalpy of formation:	0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction PrF3:.5H2O
+#         Enthalpy of formation:        0 kcal/mol
 
 PrPO4:10H2O
        PrPO4:10H2O + H+ = HPO4-2 + Pr+3 + 10 H2O
         log_k -12.2782
-	-delta_H 0 # Not possible to calculate enthalpy of reaction PrPO4:10H2O
-#	Enthalpy of formation:	0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction PrPO4:10H2O
+#         Enthalpy of formation:        0 kcal/mol
 
 Prehnite
         Ca2Al2Si3O10(OH)2 + 10 H+ = 2 Al+3 + 2 Ca+2 + 3 SiO2 + 6 H2O
         log_k 32.9305
-	-delta_H -311.875 kJ/mol # Calculated enthalpy of reaction Prehnite
-#	Enthalpy of formation:	-1481.65 kcal/mol
+          -delta_H -311.875 kJ/mol # Calculated enthalpy of reaction Prehnite
+#         Enthalpy of formation:        -1481.65 kcal/mol
         -analytic -3.5763e+1 -2.1396e-2 2.0167e+4 6.3554e+0 -7.4967e+5
 #       -Range:  0-300
 
 Przhevalskite
         Pb(UO2)2(PO4)2 + 2 H+ = Pb+2 + 2 HPO4-2 + 2 UO2+2
         log_k -20.0403
-	-delta_H -71.1058 kJ/mol # Calculated enthalpy of reaction Przhevalskite
-#	Enthalpy of formation:	-1087.51 kcal/mol
+          -delta_H -71.1058 kJ/mol # Calculated enthalpy of reaction Przhevalskite
+#         Enthalpy of formation:        -1087.51 kcal/mol
         -analytic -2.9817e+1 -4.0756e-2 1.0077e+3 7.4885e+0 1.7122e+1
 #       -Range:  0-200
 
 Pseudowollastonite
         CaSiO3 + 2 H+ = Ca+2 + H2O + SiO2
         log_k 13.9997
-	-delta_H -79.4625 kJ/mol # Calculated enthalpy of reaction Pseudowollastonite
-#	Enthalpy of formation:	-388.9 kcal/mol
+          -delta_H -79.4625 kJ/mol # Calculated enthalpy of reaction Pseudowollastonite
+#         Enthalpy of formation:        -388.9 kcal/mol
         -analytic 2.6691e+1 6.3323e-3 5.5723e+3 -1.1822e+1 -3.6038e+5
 #       -Range:  0-300
 
 Pu
        Pu + 4 H+ + O2 = Pu+4 + 2 H2O
         log_k 170.3761
-	-delta_H -1095.44 kJ/mol # Calculated enthalpy of reaction Pu
-#	Enthalpy of formation:	0 kJ/mol
+          -delta_H -1095.44 kJ/mol # Calculated enthalpy of reaction Pu
+#         Enthalpy of formation:        0 kJ/mol
         -analytic -1.9321e+2 -3.4314e-2 6.6737e+4 6.3552e+1 -6.4737e+5
 #       -Range:  0-300
 
 Pu(HPO4)2
        Pu(HPO4)2 = Pu+4 + 2 HPO4-2
         log_k -27.7025
-	-delta_H -33.4449 kJ/mol # Calculated enthalpy of reaction Pu(HPO4)2
-#	Enthalpy of formation:	-3086.61 kJ/mol
+          -delta_H -33.4449 kJ/mol # Calculated enthalpy of reaction Pu(HPO4)2
+#         Enthalpy of formation:        -3086.61 kJ/mol
         -analytic -3.6565e+2 -1.3961e-1 7.9105e+3 1.4265e+2 1.2354e+2
 #       -Range:  0-300
 
 Pu(OH)3
        Pu(OH)3 + 3 H+ = Pu+3 + 3 H2O
         log_k 22.4499
-	-delta_H -148.067 kJ/mol # Calculated enthalpy of reaction Pu(OH)3
-#	Enthalpy of formation:	-1301 kJ/mol
+          -delta_H -148.067 kJ/mol # Calculated enthalpy of reaction Pu(OH)3
+#         Enthalpy of formation:        -1301 kJ/mol
         -analytic -6.1342e+1 -8.6952e-3 9.7733e+3 2.1664e+1 1.5252e+2
 #       -Range:  0-300
 
 Pu(OH)4
        Pu(OH)4 + 4 H+ = Pu+4 + 4 H2O
         log_k 0.7578
-	-delta_H -68.6543 kJ/mol # Calculated enthalpy of reaction Pu(OH)4
-#	Enthalpy of formation:	-1610.59 kJ/mol
+          -delta_H -68.6543 kJ/mol # Calculated enthalpy of reaction Pu(OH)4
+#         Enthalpy of formation:        -1610.59 kJ/mol
         -analytic -9.3473e+1 -1.0579e-2 6.5974e+3 3.0415e+1 1.0297e+2
 #       -Range:  0-300
 
 Pu2O3
        Pu2O3 + 6 H+ = 2 Pu+3 + 3 H2O
         log_k 48.1332
-	-delta_H -360.26 kJ/mol # Calculated enthalpy of reaction Pu2O3
-#	Enthalpy of formation:	-1680.36 kJ/mol
+          -delta_H -360.26 kJ/mol # Calculated enthalpy of reaction Pu2O3
+#         Enthalpy of formation:        -1680.36 kJ/mol
         -analytic -8.7831e+1 -1.9784e-2 2.0832e+4 2.9096e+1 3.2509e+2
 #       -Range:  0-300
 
 PuF3
        PuF3 = Pu+3 + 3 F-
         log_k -10.1872
-	-delta_H -46.2608 kJ/mol # Calculated enthalpy of reaction PuF3
-#	Enthalpy of formation:	-1551.33 kJ/mol
+          -delta_H -46.2608 kJ/mol # Calculated enthalpy of reaction PuF3
+#         Enthalpy of formation:        -1551.33 kJ/mol
         -analytic -3.1104e+2 -1.0854e-1 8.7435e+3 1.2279e+2 1.3653e+2
 #       -Range:  0-300
 
 PuF4
        PuF4 = Pu+4 + 4 F-
         log_k -13.2091
-	-delta_H -100.039 kJ/mol # Calculated enthalpy of reaction PuF4
-#	Enthalpy of formation:	-1777.24 kJ/mol
+          -delta_H -100.039 kJ/mol # Calculated enthalpy of reaction PuF4
+#         Enthalpy of formation:        -1777.24 kJ/mol
         -analytic -4.3072e+2 -1.45e-1 1.4076e+4 1.6709e+2 2.1977e+2
 #       -Range:  0-300
 
 PuO2
        PuO2 + 4 H+ = Pu+4 + 2 H2O
         log_k -7.3646
-	-delta_H -51.8827 kJ/mol # Calculated enthalpy of reaction PuO2
-#	Enthalpy of formation:	-1055.69 kJ/mol
+          -delta_H -51.8827 kJ/mol # Calculated enthalpy of reaction PuO2
+#         Enthalpy of formation:        -1055.69 kJ/mol
         -analytic -7.1933e+1 -1.1841e-2 4.4494e+3 2.1491e+1 6.945e+1
 #       -Range:  0-300
 
 PuO2(OH)2
        PuO2(OH)2 + 2 H+ = PuO2+2 + 2 H2O
         log_k 3.5499
-	-delta_H -35.7307 kJ/mol # Calculated enthalpy of reaction PuO2(OH)2
-#	Enthalpy of formation:	-1357.52 kJ/mol
+          -delta_H -35.7307 kJ/mol # Calculated enthalpy of reaction PuO2(OH)2
+#         Enthalpy of formation:        -1357.52 kJ/mol
         -analytic -2.6536e+1 -1.6542e-3 2.8262e+3 8.5277e+0 4.4108e+1
 #       -Range:  0-300
 
 PuO2HPO4
        PuO2HPO4 = HPO4-2 + PuO2+2
         log_k -12.6074
-	-delta_H -10.108 kJ/mol # Calculated enthalpy of reaction PuO2HPO4
-#	Enthalpy of formation:	-2103.55 kJ/mol
+          -delta_H -10.108 kJ/mol # Calculated enthalpy of reaction PuO2HPO4
+#         Enthalpy of formation:        -2103.55 kJ/mol
         -analytic -1.6296e+2 -6.6166e-2 3.0557e+3 6.4577e+1 4.7729e+1
 #       -Range:  0-300
 
 PuO2OH(am)
        PuO2OH + H+ = H2O + PuO2+
         log_k 5.4628
-	-delta_H -42.4933 kJ/mol # Calculated enthalpy of reaction PuO2OH(am)
-#	Enthalpy of formation:	-1157.53 kJ/mol
+          -delta_H -42.4933 kJ/mol # Calculated enthalpy of reaction PuO2OH(am)
+#         Enthalpy of formation:        -1157.53 kJ/mol
         -analytic -3.1316e+0 6.7573e-3 2.6884e+3 -9.8622e-1 4.1951e+1
 #       -Range:  0-300
 
 Pyrite
         FeS2 + H2O = 0.25 H+ + 0.25 SO4-2 + Fe+2 + 1.75 HS-
         log_k -24.6534
-	-delta_H 109.535 kJ/mol # Calculated enthalpy of reaction Pyrite
-#	Enthalpy of formation:	-41 kcal/mol
+          -delta_H 109.535 kJ/mol # Calculated enthalpy of reaction Pyrite
+#         Enthalpy of formation:        -41 kcal/mol
         -analytic -2.4195e+2 -8.7948e-2 -6.2911e+2 9.9248e+1 -9.7454e+0
 #       -Range:  0-300
 
 Pyrolusite
         MnO2 = 0.5 Mn+2 + 0.5 MnO4-2
         log_k -17.6439
-	-delta_H 83.3804 kJ/mol # Calculated enthalpy of reaction Pyrolusite
-#	Enthalpy of formation:	-520.031 kJ/mol
+          -delta_H 83.3804 kJ/mol # Calculated enthalpy of reaction Pyrolusite
+#         Enthalpy of formation:        -520.031 kJ/mol
         -analytic -1.1541e+2 -4.1665e-2 -1.896e+3 4.7094e+1 -2.9551e+1
 #       -Range:  0-300
 
 Pyromorphite
         Pb5(PO4)3Cl + 3 H+ = Cl- + 3 HPO4-2 + 5 Pb+2
         log_k -47.8954
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Pyromorphite
-#	Enthalpy of formation:	0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Pyromorphite
+#         Enthalpy of formation:        0 kcal/mol
 
 Pyromorphite-OH
         Pb5(OH)(PO4)3 + 4 H+ = H2O + 3 HPO4-2 + 5 Pb+2
         log_k -26.2653
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Pyromorphite-OH
-#	Enthalpy of formation:	0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Pyromorphite-OH
+#         Enthalpy of formation:        0 kcal/mol
 
 Pyrophyllite
         Al2Si4O10(OH)2 + 6 H+ = 2 Al+3 + 4 H2O + 4 SiO2
         log_k 0.4397
-	-delta_H -102.161 kJ/mol # Calculated enthalpy of reaction Pyrophyllite
-#	Enthalpy of formation:	-1345.31 kcal/mol
+          -delta_H -102.161 kJ/mol # Calculated enthalpy of reaction Pyrophyllite
+#         Enthalpy of formation:        -1345.31 kcal/mol
         -analytic 1.1066e+1 1.2707e-2 1.6417e+4 -1.9596e+1 -1.8791e+6
 #       -Range:  0-300
 
 Pyrrhotite
         FeS + H+ = Fe+2 + HS-
         log_k -3.7193
-	-delta_H -7.9496 kJ/mol # Calculated enthalpy of reaction Pyrrhotite
-#	Enthalpy of formation:	-24 kcal/mol
+          -delta_H -7.9496 kJ/mol # Calculated enthalpy of reaction Pyrrhotite
+#         Enthalpy of formation:        -24 kcal/mol
         -analytic -1.5785e+2 -5.2258e-2 3.9711e+3 6.3195e+1 6.2012e+1
 #       -Range:  0-300
 
 Quartz
         SiO2 = SiO2
         log_k -3.9993
-	-delta_H 32.949 kJ/mol # Calculated enthalpy of reaction Quartz
-#	Enthalpy of formation:	-217.65 kcal/mol
+          -delta_H 32.949 kJ/mol # Calculated enthalpy of reaction Quartz
+#         Enthalpy of formation:        -217.65 kcal/mol
         -analytic 7.7698e-2 1.0612e-2 3.4651e+3 -4.3551e+0 -7.2138e+5
 #       -Range:  0-300
 
 Ra
        Ra + 2 H+ + 0.5 O2 = H2O + Ra+2
         log_k 141.3711
-	-delta_H -807.374 kJ/mol # Calculated enthalpy of reaction Ra
-#	Enthalpy of formation:	0 kJ/mol
+          -delta_H -807.374 kJ/mol # Calculated enthalpy of reaction Ra
+#         Enthalpy of formation:        0 kJ/mol
         -analytic 4.9867e+1 5.9412e-3 4.0293e+4 -1.8356e+1 6.8421e+2
 #       -Range:  0-200
 
 Ra(NO3)2
        Ra(NO3)2 = Ra+2 + 2 NO3-
         log_k -2.2419
-	-delta_H 50.4817 kJ/mol # Calculated enthalpy of reaction Ra(NO3)2
-#	Enthalpy of formation:	-991.706 kJ/mol
+          -delta_H 50.4817 kJ/mol # Calculated enthalpy of reaction Ra(NO3)2
+#         Enthalpy of formation:        -991.706 kJ/mol
         -analytic 2.2001e+1 -9.5263e-3 -3.9389e+3 -3.3143e+0 -6.6896e+1
 #       -Range:  0-200
 
 RaCl2:2H2O
        RaCl2:2H2O = Ra+2 + 2 Cl- + 2 H2O
         log_k -0.7647
-	-delta_H 32.6266 kJ/mol # Calculated enthalpy of reaction RaCl2:2H2O
-#	Enthalpy of formation:	-1466.07 kJ/mol
+          -delta_H 32.6266 kJ/mol # Calculated enthalpy of reaction RaCl2:2H2O
+#         Enthalpy of formation:        -1466.07 kJ/mol
         -analytic -2.5033e+1 -1.8918e-2 -1.5713e+3 1.4213e+1 -2.6673e+1
 #       -Range:  0-200
 
 RaSO4
        RaSO4 = Ra+2 + SO4-2
         log_k -10.4499
-	-delta_H 40.309 kJ/mol # Calculated enthalpy of reaction RaSO4
-#	Enthalpy of formation:	-1477.51 kJ/mol
+          -delta_H 40.309 kJ/mol # Calculated enthalpy of reaction RaSO4
+#         Enthalpy of formation:        -1477.51 kJ/mol
         -analytic 4.8025e+1 -1.1376e-2 -5.1347e+3 -1.5306e+1 -8.7211e+1
 #       -Range:  0-200
 
 Rankinite
         Ca3Si2O7 + 6 H+ = 2 SiO2 + 3 Ca+2 + 3 H2O
         log_k 51.9078
-	-delta_H -302.089 kJ/mol # Calculated enthalpy of reaction Rankinite
-#	Enthalpy of formation:	-941.7 kcal/mol
+          -delta_H -302.089 kJ/mol # Calculated enthalpy of reaction Rankinite
+#         Enthalpy of formation:        -941.7 kcal/mol
         -analytic -9.6393e+1 -1.6592e-2 2.4832e+4 3.2541e+1 -9.463e+5
 #       -Range:  0-300
 
 Rb
        Rb + H+ + 0.25 O2 = 0.5 H2O + Rb+
         log_k 71.1987
-	-delta_H -391.009 kJ/mol # Calculated enthalpy of reaction Rb
-#	Enthalpy of formation:	0 kJ/mol
+          -delta_H -391.009 kJ/mol # Calculated enthalpy of reaction Rb
+#         Enthalpy of formation:        0 kJ/mol
         -analytic -2.1179e+1 -8.7978e-3 2.0934e+4 1.0011e+1 3.2667e+2
 #       -Range:  0-300
 
 Rb2UO4
        Rb2UO4 + 4 H+ = UO2+2 + 2 H2O + 2 Rb+
         log_k 34.0089
-	-delta_H -170.224 kJ/mol # Calculated enthalpy of reaction Rb2UO4
-#	Enthalpy of formation:	-1922.7 kJ/mol
+          -delta_H -170.224 kJ/mol # Calculated enthalpy of reaction Rb2UO4
+#         Enthalpy of formation:        -1922.7 kJ/mol
         -analytic -3.8205e+1 3.1862e-3 1.0973e+4 1.3925e+1 1.8636e+2
 #       -Range:  0-200
 
 Re
        Re + 1.75 O2 + 0.5 H2O = H+ + ReO4-
         log_k 105.9749
-	-delta_H -623.276 kJ/mol # Calculated enthalpy of reaction Re
-#	Enthalpy of formation:	0 kJ/mol
+          -delta_H -623.276 kJ/mol # Calculated enthalpy of reaction Re
+#         Enthalpy of formation:        0 kJ/mol
         -analytic 1.4535e+1 -2.9877e-2 2.991e+4 0e+0 0e+0
 #       -Range:  0-300
 
 Realgar
         AsS + 2 H2O = 0.5 S2O4-2 + AsH3 + H+
         log_k -60.2768
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Realgar
-#	Enthalpy of formation:	-71.406 kJ/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Realgar
+#         Enthalpy of formation:        -71.406 kJ/mol
 
 Rhodochrosite
         MnCO3 + H+ = HCO3- + Mn+2
         log_k -0.1928
-	-delta_H -21.3426 kJ/mol # Calculated enthalpy of reaction Rhodochrosite
-#	Enthalpy of formation:	-212.521 kcal/mol
+          -delta_H -21.3426 kJ/mol # Calculated enthalpy of reaction Rhodochrosite
+#         Enthalpy of formation:        -212.521 kcal/mol
         -analytic -1.6195e+2 -4.9344e-2 5.0937e+3 6.4402e+1 7.9531e+1
 #       -Range:  0-300
 
 Rhodonite
         MnSiO3 + 2 H+ = H2O + Mn+2 + SiO2
         log_k 9.7301
-	-delta_H -64.7121 kJ/mol # Calculated enthalpy of reaction Rhodonite
-#	Enthalpy of formation:	-1319.42 kJ/mol
+          -delta_H -64.7121 kJ/mol # Calculated enthalpy of reaction Rhodonite
+#         Enthalpy of formation:        -1319.42 kJ/mol
         -analytic 2.0585e+1 4.9941e-3 4.5816e+3 -9.8212e+0 -3.0658e+5
 #       -Range:  0-300
 
 Ripidolite-14A
         Mg3Fe2Al2Si3O10(OH)8 + 16 H+ = 2 Al+3 + 2 Fe+2 + 3 Mg+2 + 3 SiO2 + 12 H2O
         log_k 60.9638
-	-delta_H -572.472 kJ/mol # Calculated enthalpy of reaction Ripidolite-14A
-#	Enthalpy of formation:	-1947.87 kcal/mol
+          -delta_H -572.472 kJ/mol # Calculated enthalpy of reaction Ripidolite-14A
+#         Enthalpy of formation:        -1947.87 kcal/mol
         -analytic -1.8376e+2 -6.1934e-2 3.2458e+4 6.229e+1 5.0653e+2
 #       -Range:  0-300
 
 Ripidolite-7A
         Mg3Fe2Al2Si3O10(OH)8 + 16 H+ = 2 Al+3 + 2 Fe+2 + 3 Mg+2 + 3 SiO2 + 12 H2O
         log_k 64.3371
-	-delta_H -586.325 kJ/mol # Calculated enthalpy of reaction Ripidolite-7A
-#	Enthalpy of formation:	-1944.56 kcal/mol
+          -delta_H -586.325 kJ/mol # Calculated enthalpy of reaction Ripidolite-7A
+#         Enthalpy of formation:        -1944.56 kcal/mol
         -analytic -1.9557e+2 -6.3779e-2 3.3634e+4 6.7057e+1 5.2489e+2
 #       -Range:  0-300
 
 Romarchite
         SnO + 2 H+ = H2O + Sn+2
         log_k 1.3625
-	-delta_H -8.69017 kJ/mol # Calculated enthalpy of reaction Romarchite
-#	Enthalpy of formation:	-68.34 kcal/mol
+          -delta_H -8.69017 kJ/mol # Calculated enthalpy of reaction Romarchite
+#         Enthalpy of formation:        -68.34 kcal/mol
         -analytic -6.3187e+1 -1.5821e-2 2.2786e+3 2.49e+1 3.5574e+1
 #       -Range:  0-300
 
 Ru
        Ru + 2 H+ + 0.5 O2 = H2O + Ru+2
         log_k 16.6701
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Ru
-#	Enthalpy of formation:	0 kJ/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Ru
+#         Enthalpy of formation:        0 kJ/mol
 
 Ru(OH)3:H2O(am)
        Ru(OH)3:H2O + 3 H+ = Ru+3 + 4 H2O
         log_k 1.6338
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Ru(OH)3:H2O(am)
-#	Enthalpy of formation:	0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Ru(OH)3:H2O(am)
+#         Enthalpy of formation:        0 kcal/mol
 
 RuBr3
        RuBr3 = Ru+3 + 3 Br-
         log_k 3.1479
-	-delta_H 0 # Not possible to calculate enthalpy of reaction RuBr3
-#	Enthalpy of formation:	-147.76 kJ/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction RuBr3
+#         Enthalpy of formation:        -147.76 kJ/mol
 
 RuCl3
        RuCl3 = Ru+3 + 3 Cl-
         log_k 10.8215
-	-delta_H 0 # Not possible to calculate enthalpy of reaction RuCl3
-#	Enthalpy of formation:	-221.291 kJ/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction RuCl3
+#         Enthalpy of formation:        -221.291 kJ/mol
 
 RuI3
        RuI3 = Ru+3 + 3 I-
         log_k -12.4614
-	-delta_H 0 # Not possible to calculate enthalpy of reaction RuI3
-#	Enthalpy of formation:	-58.425 kJ/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction RuI3
+#         Enthalpy of formation:        -58.425 kJ/mol
 
 RuO2
        RuO2 + 2 H+ = Ru(OH)2+2
         log_k -5.4835
-	-delta_H 0 # Not possible to calculate enthalpy of reaction RuO2
-#	Enthalpy of formation:	-307.233 kJ/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction RuO2
+#         Enthalpy of formation:        -307.233 kJ/mol
 
 RuO2:2H2O(am)
        RuO2:2H2O + 2 H+ = Ru(OH)2+2 + 2 H2O
         log_k 0.9045
-	-delta_H 0 # Not possible to calculate enthalpy of reaction RuO2:2H2O(am)
-#	Enthalpy of formation:	0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction RuO2:2H2O(am)
+#         Enthalpy of formation:        0 kcal/mol
 
 RuO4
        RuO4 = RuO4
         log_k -0.9636
-	-delta_H 6.305 kJ/mol # Calculated enthalpy of reaction RuO4
-#	Enthalpy of formation:	-244.447 kJ/mol
+          -delta_H 6.305 kJ/mol # Calculated enthalpy of reaction RuO4
+#         Enthalpy of formation:        -244.447 kJ/mol
 
 RuSe2
        RuSe2 + 2 H2O = Ru(OH)2+2 + 2 H+ + 2 Se-2
         log_k -113.7236
-	-delta_H 0 # Not possible to calculate enthalpy of reaction RuSe2
-#	Enthalpy of formation:	-146.274 kJ/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction RuSe2
+#         Enthalpy of formation:        -146.274 kJ/mol
 
 Rutherfordine
         UO2CO3 + H+ = HCO3- + UO2+2
         log_k -4.1064
-	-delta_H -19.4032 kJ/mol # Calculated enthalpy of reaction Rutherfordine
-#	Enthalpy of formation:	-1689.53 kJ/mol
+          -delta_H -19.4032 kJ/mol # Calculated enthalpy of reaction Rutherfordine
+#         Enthalpy of formation:        -1689.53 kJ/mol
         -analytic -8.8224e+1 -3.1434e-2 2.6675e+3 3.4161e+1 4.165e+1
 #       -Range:  0-300
 
 Rutile
         TiO2 + 2 H2O = Ti(OH)4
         log_k -9.6452
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Rutile
-#	Enthalpy of formation:	-226.107 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Rutile
+#         Enthalpy of formation:        -226.107 kcal/mol
 
 S
        S + H2O = 0.5 O2 + H+ + HS-
         log_k -45.098
-	-delta_H 263.663 kJ/mol # Calculated enthalpy of reaction S
-#	Enthalpy of formation:	0 kJ/mol
+          -delta_H 263.663 kJ/mol # Calculated enthalpy of reaction S
+#         Enthalpy of formation:        0 kJ/mol
         -analytic -8.8928e+1 -2.8454e-2 -1.1516e+4 3.6747e+1 -1.7966e+2
 #       -Range:  0-300
 
 Safflorite
         CoAs2 + 2 H2O + H+ + 0.5 O2 = AsH3 + Co+2 + H2AsO3-
         log_k -3.6419
-	-delta_H -52.7226 kJ/mol # Calculated enthalpy of reaction Safflorite
-#	Enthalpy of formation:	-23.087 kcal/mol
+          -delta_H -52.7226 kJ/mol # Calculated enthalpy of reaction Safflorite
+#         Enthalpy of formation:        -23.087 kcal/mol
 
 Saleeite
         Mg(UO2)2(PO4)2 + 2 H+ = Mg+2 + 2 HPO4-2 + 2 UO2+2
         log_k -19.4575
-	-delta_H -110.816 kJ/mol # Calculated enthalpy of reaction Saleeite
-#	Enthalpy of formation:	-1189.61 kcal/mol
+          -delta_H -110.816 kJ/mol # Calculated enthalpy of reaction Saleeite
+#         Enthalpy of formation:        -1189.61 kcal/mol
         -analytic -6.0028e+1 -4.4391e-2 3.9168e+3 1.6428e+1 6.6533e+1
 #       -Range:  0-200
 
 Sanbornite
         BaSi2O5 + 2 H+ = Ba+2 + H2O + 2 SiO2
         log_k 9.4753
-	-delta_H -31.0845 kJ/mol # Calculated enthalpy of reaction Sanbornite
-#	Enthalpy of formation:	-2547.8 kJ/mol
+          -delta_H -31.0845 kJ/mol # Calculated enthalpy of reaction Sanbornite
+#         Enthalpy of formation:        -2547.8 kJ/mol
         -analytic -2.5381e+1 1.2999e-2 1.233e+4 2.1053e+0 -1.3913e+6
 #       -Range:  0-300
 
 Sanidine_high
         KAlSi3O8 + 4 H+ = Al+3 + K+ + 2 H2O + 3 SiO2
         log_k 0.9239
-	-delta_H -35.0284 kJ/mol # Calculated enthalpy of reaction Sanidine_high
-#	Enthalpy of formation:	-946.538 kcal/mol
+          -delta_H -35.0284 kJ/mol # Calculated enthalpy of reaction Sanidine_high
+#         Enthalpy of formation:        -946.538 kcal/mol
         -analytic -3.4889e+0 1.4495e-2 1.2856e+4 -9.8978e+0 -1.6572e+6
 #       -Range:  0-300
 
 Saponite-Ca
         Ca.165Mg3Al.33Si3.67O10(OH)2 + 7.32 H+ = 0.165 Ca+2 + 0.33 Al+3 + 3 Mg+2 + 3.67 SiO2 + 4.66 H2O
         log_k 26.29
-	-delta_H -207.971 kJ/mol # Calculated enthalpy of reaction Saponite-Ca
-#	Enthalpy of formation:	-1436.51 kcal/mol
+          -delta_H -207.971 kJ/mol # Calculated enthalpy of reaction Saponite-Ca
+#         Enthalpy of formation:        -1436.51 kcal/mol
         -analytic -4.6904e+1 6.2555e-3 2.2572e+4 5.3198e+0 -1.5725e+6
 #       -Range:  0-300
 
 Saponite-Cs
         Cs.33Si3.67Al.33Mg3O10(OH)2 + 7.32 H+ = 0.33 Al+3 + 0.33 Cs+ + 3 Mg+2 + 3.67 SiO2 + 4.66 H2O
         log_k 25.8528
-	-delta_H -195.407 kJ/mol # Calculated enthalpy of reaction Saponite-Cs
-#	Enthalpy of formation:	-1438.44 kcal/mol
+          -delta_H -195.407 kJ/mol # Calculated enthalpy of reaction Saponite-Cs
+#         Enthalpy of formation:        -1438.44 kcal/mol
         -analytic -7.7732e+1 -3.6418e-5 2.3346e+4 1.7578e+1 -1.6319e+6
 #       -Range:  0-300
 
 Saponite-H
         H.33Mg3Al.33Si3.67O10(OH)2 + 6.99 H+ = 0.33 Al+3 + 3 Mg+2 + 3.67 SiO2 + 4.66 H2O
         log_k 25.3321
-	-delta_H -200.235 kJ/mol # Calculated enthalpy of reaction Saponite-H
-#	Enthalpy of formation:	-1416.94 kcal/mol
+          -delta_H -200.235 kJ/mol # Calculated enthalpy of reaction Saponite-H
+#         Enthalpy of formation:        -1416.94 kcal/mol
         -analytic -3.9828e+1 8.9566e-3 2.2165e+4 2.3941e+0 -1.5933e+6
 #       -Range:  0-300
 
 Saponite-K
         K.33Mg3Al.33Si3.67O10(OH)2 + 7.32 H+ = 0.33 Al+3 + 0.33 K+ + 3 Mg+2 + 3.67 SiO2 + 4.66 H2O
         log_k 26.0075
-	-delta_H -196.402 kJ/mol # Calculated enthalpy of reaction Saponite-K
-#	Enthalpy of formation:	-1437.74 kcal/mol
+          -delta_H -196.402 kJ/mol # Calculated enthalpy of reaction Saponite-K
+#         Enthalpy of formation:        -1437.74 kcal/mol
         -analytic 3.2113e+1 1.8392e-2 1.7918e+4 -2.2874e+1 -1.3542e+6
 #       -Range:  0-300
 
 Saponite-Mg
         Mg3.165Al.33Si3.67O10(OH)2 + 7.32 H+ = 0.33 Al+3 + 3.165 Mg+2 + 3.67 SiO2 + 4.66 H2O
         log_k 26.2523
-	-delta_H -210.822 kJ/mol # Calculated enthalpy of reaction Saponite-Mg
-#	Enthalpy of formation:	-1432.79 kcal/mol
+          -delta_H -210.822 kJ/mol # Calculated enthalpy of reaction Saponite-Mg
+#         Enthalpy of formation:        -1432.79 kcal/mol
         -analytic 9.8888e+0 1.432e-2 1.9418e+4 -1.5259e+1 -1.3716e+6
 #       -Range:  0-300
 
 Saponite-Na
         Na.33Mg3Al.33Si3.67O10(OH)2 + 7.32 H+ = 0.33 Al+3 + 0.33 Na+ + 3 Mg+2 + 3.67 SiO2 + 4.66 H2O
         log_k 26.3459
-	-delta_H -201.401 kJ/mol # Calculated enthalpy of reaction Saponite-Na
-#	Enthalpy of formation:	-1435.61 kcal/mol
+          -delta_H -201.401 kJ/mol # Calculated enthalpy of reaction Saponite-Na
+#         Enthalpy of formation:        -1435.61 kcal/mol
         -analytic -6.7611e+1 4.7327e-3 2.3586e+4 1.2868e+1 -1.6493e+6
 #       -Range:  0-300
 
 Sb
        Sb + 1.5 H2O + 0.75 O2 = Sb(OH)3
         log_k 52.7918
-	-delta_H -335.931 kJ/mol # Calculated enthalpy of reaction Sb
-#	Enthalpy of formation:	0 kJ/mol
+          -delta_H -335.931 kJ/mol # Calculated enthalpy of reaction Sb
+#         Enthalpy of formation:        0 kJ/mol
 
 Sb(OH)3
        Sb(OH)3 = Sb(OH)3
         log_k -7.0953
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Sb(OH)3
-#	Enthalpy of formation:	0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Sb(OH)3
+#         Enthalpy of formation:        0 kcal/mol
 
 Sb2O3
        Sb2O3 + 3 H2O = 2 Sb(OH)3
         log_k -8.96
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Sb2O3
-#	Enthalpy of formation:	0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Sb2O3
+#         Enthalpy of formation:        0 kcal/mol
         -analytic 2.3982e+0 -7.6326e-5 -3.3787e+3 0e+0 0e+0
 #       -Range:  0-300
 
 Sb2O4
        Sb2O4 + 3 H2O = 0.5 O2 + 2 Sb(OH)3
         log_k -39.6139
-	-delta_H 211.121 kJ/mol # Calculated enthalpy of reaction Sb2O4
-#	Enthalpy of formation:	-907.251 kJ/mol
+          -delta_H 211.121 kJ/mol # Calculated enthalpy of reaction Sb2O4
+#         Enthalpy of formation:        -907.251 kJ/mol
 
 Sb2O5
        Sb2O5 + 3 H2O = O2 + 2 Sb(OH)3
         log_k -46.932
-	-delta_H 269.763 kJ/mol # Calculated enthalpy of reaction Sb2O5
-#	Enthalpy of formation:	-971.96 kJ/mol
+          -delta_H 269.763 kJ/mol # Calculated enthalpy of reaction Sb2O5
+#         Enthalpy of formation:        -971.96 kJ/mol
 
 Sb4O6(cubic)
        Sb4O6 + 6 H2O = 4 Sb(OH)3
         log_k -19.6896
-	-delta_H 59.898 kJ/mol # Calculated enthalpy of reaction Sb4O6(cubic)
-#	Enthalpy of formation:	-1440.02 kJ/mol
+          -delta_H 59.898 kJ/mol # Calculated enthalpy of reaction Sb4O6(cubic)
+#         Enthalpy of formation:        -1440.02 kJ/mol
 
 Sb4O6(orthorhombic)
        Sb4O6 + 6 H2O = 4 Sb(OH)3
         log_k -17.0442
-	-delta_H 37.314 kJ/mol # Calculated enthalpy of reaction Sb4O6(orthorhombic)
-#	Enthalpy of formation:	-1417.44 kJ/mol
+          -delta_H 37.314 kJ/mol # Calculated enthalpy of reaction Sb4O6(orthorhombic)
+#         Enthalpy of formation:        -1417.44 kJ/mol
 
 SbBr3
        SbBr3 + 3 H2O = Sb(OH)3 + 3 Br- + 3 H+
         log_k 1.0554
-	-delta_H -21.5871 kJ/mol # Calculated enthalpy of reaction SbBr3
-#	Enthalpy of formation:	-259.197 kJ/mol
+          -delta_H -21.5871 kJ/mol # Calculated enthalpy of reaction SbBr3
+#         Enthalpy of formation:        -259.197 kJ/mol
 
 SbCl3
        SbCl3 + 3 H2O = Sb(OH)3 + 3 Cl- + 3 H+
         log_k 0.5878
-	-delta_H -35.393 kJ/mol # Calculated enthalpy of reaction SbCl3
-#	Enthalpy of formation:	-382.12 kJ/mol
+          -delta_H -35.393 kJ/mol # Calculated enthalpy of reaction SbCl3
+#         Enthalpy of formation:        -382.12 kJ/mol
 
 Sc
        Sc + 3 H+ + 0.75 O2 = Sc+3 + 1.5 H2O
         log_k 167.27
-	-delta_H -1033.87 kJ/mol # Calculated enthalpy of reaction Sc
-#	Enthalpy of formation:	0 kJ/mol
+          -delta_H -1033.87 kJ/mol # Calculated enthalpy of reaction Sc
+#         Enthalpy of formation:        0 kJ/mol
         -analytic -6.6922e+1 -2.915e-2 5.4559e+4 2.4189e+1 8.5137e+2
 #       -Range:  0-300
 
 Scacchite
         MnCl2 = Mn+2 + 2 Cl-
         log_k 8.7785
-	-delta_H -73.4546 kJ/mol # Calculated enthalpy of reaction Scacchite
-#	Enthalpy of formation:	-481.302 kJ/mol
+          -delta_H -73.4546 kJ/mol # Calculated enthalpy of reaction Scacchite
+#         Enthalpy of formation:        -481.302 kJ/mol
         -analytic -2.3476e+2 -8.2437e-2 9.0088e+3 9.6128e+1 1.4064e+2
 #       -Range:  0-300
 
 Schoepite
         UO3:2H2O + 2 H+ = UO2+2 + 3 H2O
         log_k 4.8333
-	-delta_H -50.415 kJ/mol # Calculated enthalpy of reaction Schoepite
-#	Enthalpy of formation:	-1826.1 kJ/mol
+          -delta_H -50.415 kJ/mol # Calculated enthalpy of reaction Schoepite
+#         Enthalpy of formation:        -1826.1 kJ/mol
         -analytic 1.3645e+1 1.0884e-2 2.5412e+3 -8.3167e+0 3.9649e+1
 #       -Range:  0-300
 
 Schoepite-dehy(.393)
         UO3:.393H2O + 2 H+ = UO2+2 + 1.393 H2O
         log_k 6.7243
-	-delta_H -69.2728 kJ/mol # Calculated enthalpy of reaction Schoepite-dehy(.393)
-#	Enthalpy of formation:	-1347.9 kJ/mol
+          -delta_H -69.2728 kJ/mol # Calculated enthalpy of reaction Schoepite-dehy(.393)
+#         Enthalpy of formation:        -1347.9 kJ/mol
         -analytic -5.6487e+1 -3.0358e-3 5.7044e+3 1.8179e+1 9.6887e+1
 #       -Range:  0-200
 
 Schoepite-dehy(.648)
         UO3:.648H2O + 2 H+ = UO2+2 + 1.648 H2O
         log_k 6.2063
-	-delta_H -65.4616 kJ/mol # Calculated enthalpy of reaction Schoepite-dehy(.648)
-#	Enthalpy of formation:	-1424.6 kJ/mol
+          -delta_H -65.4616 kJ/mol # Calculated enthalpy of reaction Schoepite-dehy(.648)
+#         Enthalpy of formation:        -1424.6 kJ/mol
         -analytic -6.301e+1 -3.0276e-3 5.8033e+3 2.0471e+1 9.8569e+1
 #       -Range:  0-200
 
 Schoepite-dehy(.85)
         UO3:.85H2O + 2 H+ = UO2+2 + 1.85 H2O
         log_k 5.097
-	-delta_H -56.4009 kJ/mol # Calculated enthalpy of reaction Schoepite-dehy(.85)
-#	Enthalpy of formation:	-1491.4 kJ/mol
+          -delta_H -56.4009 kJ/mol # Calculated enthalpy of reaction Schoepite-dehy(.85)
+#         Enthalpy of formation:        -1491.4 kJ/mol
         -analytic -6.7912e+1 -3.042e-3 5.569e+3 2.2323e+1 9.4593e+1
 #       -Range:  0-200
 
 Schoepite-dehy(.9)
         UO3:.9H2O + 2 H+ = UO2+2 + 1.9 H2O
         log_k 5.0167
-	-delta_H -55.7928 kJ/mol # Calculated enthalpy of reaction Schoepite-dehy(.9)
-#	Enthalpy of formation:	-1506.3 kJ/mol
+          -delta_H -55.7928 kJ/mol # Calculated enthalpy of reaction Schoepite-dehy(.9)
+#         Enthalpy of formation:        -1506.3 kJ/mol
         -analytic -1.5998e+1 -2.0144e-3 3.291e+3 4.2751e+0 5.1358e+1
 #       -Range:  0-300
 
 Schoepite-dehy(1.0)
         UO3:H2O + 2 H+ = UO2+2 + 2 H2O
         log_k 5.1031
-	-delta_H -57.4767 kJ/mol # Calculated enthalpy of reaction Schoepite-dehy(1.0)
-#	Enthalpy of formation:	-1533.2 kJ/mol
+          -delta_H -57.4767 kJ/mol # Calculated enthalpy of reaction Schoepite-dehy(1.0)
+#         Enthalpy of formation:        -1533.2 kJ/mol
         -analytic -7.208e+1 -3.0503e-3 5.8024e+3 2.3695e+1 9.8557e+1
 #       -Range:  0-200
 
 Scolecite
         CaAl2Si3O10:3H2O + 8 H+ = Ca+2 + 2 Al+3 + 3 SiO2 + 7 H2O
         log_k 15.8767
-	-delta_H -204.93 kJ/mol # Calculated enthalpy of reaction Scolecite
-#	Enthalpy of formation:	-6048.92 kJ/mol
+          -delta_H -204.93 kJ/mol # Calculated enthalpy of reaction Scolecite
+#         Enthalpy of formation:        -6048.92 kJ/mol
         -analytic 5.0656e+1 -3.1485e-3 1.0574e+4 -2.5663e+1 -5.2769e+5
 #       -Range:  0-300
 
 Se
        Se + H2O + O2 = SeO3-2 + 2 H+
         log_k 26.1436
-	-delta_H -211.221 kJ/mol # Calculated enthalpy of reaction Se
-#	Enthalpy of formation:	0 kJ/mol
+          -delta_H -211.221 kJ/mol # Calculated enthalpy of reaction Se
+#         Enthalpy of formation:        0 kJ/mol
         -analytic -9.5144e+1 -6.5681e-2 1.0736e+4 4.2358e+1 1.6755e+2
 #       -Range:  0-300
 
 Se2O5
        Se2O5 + 2 H2O = SeO3-2 + SeO4-2 + 4 H+
         log_k 9.5047
-	-delta_H -123.286 kJ/mol # Calculated enthalpy of reaction Se2O5
-#	Enthalpy of formation:	-98.8 kcal/mol
+          -delta_H -123.286 kJ/mol # Calculated enthalpy of reaction Se2O5
+#         Enthalpy of formation:        -98.8 kcal/mol
         -analytic 1.1013e+2 -2.4491e-2 -5.6147e+2 -3.696e+1 -9.5719e+0
 #       -Range:  0-200
 
 SeCl4
        SeCl4 + 3 H2O = SeO3-2 + 4 Cl- + 6 H+
         log_k 14.4361
-	-delta_H -131.298 kJ/mol # Calculated enthalpy of reaction SeCl4
-#	Enthalpy of formation:	-45.1 kcal/mol
+          -delta_H -131.298 kJ/mol # Calculated enthalpy of reaction SeCl4
+#         Enthalpy of formation:        -45.1 kcal/mol
         -analytic -4.0215e+2 -1.8323e-1 1.3074e+4 1.7267e+2 2.0413e+2
 #       -Range:  0-300
 
 SeO3
        SeO3 + H2O = SeO4-2 + 2 H+
         log_k 19.2015
-	-delta_H -143.022 kJ/mol # Calculated enthalpy of reaction SeO3
-#	Enthalpy of formation:	-40.7 kcal/mol
+          -delta_H -143.022 kJ/mol # Calculated enthalpy of reaction SeO3
+#         Enthalpy of formation:        -40.7 kcal/mol
         -analytic -1.4199e+2 -6.4398e-2 9.5505e+3 5.9941e+1 1.4907e+2
 #       -Range:  0-300
 
 Sellaite
         MgF2 = Mg+2 + 2 F-
         log_k -9.3843
-	-delta_H -12.4547 kJ/mol # Calculated enthalpy of reaction Sellaite
-#	Enthalpy of formation:	-1124.2 kJ/mol
+          -delta_H -12.4547 kJ/mol # Calculated enthalpy of reaction Sellaite
+#         Enthalpy of formation:        -1124.2 kJ/mol
         -analytic -2.6901e+2 -8.5487e-2 6.8237e+3 1.0595e+2 1.0656e+2
 #       -Range:  0-300
 
 Sepiolite
         Mg4Si6O15(OH)2:6H2O + 8 H+ = 4 Mg+2 + 6 SiO2 + 11 H2O
         log_k 30.4439
-	-delta_H -157.339 kJ/mol # Calculated enthalpy of reaction Sepiolite
-#	Enthalpy of formation:	-2418 kcal/mol
+          -delta_H -157.339 kJ/mol # Calculated enthalpy of reaction Sepiolite
+#         Enthalpy of formation:        -2418 kcal/mol
         -analytic 1.869e+1 4.7544e-2 2.6765e+4 -2.5301e+1 -2.6498e+6
 #       -Range:  0-300
 
 Shcherbinaite
         V2O5 + 2 H+ = H2O + 2 VO2+
         log_k -1.452
-	-delta_H -34.7917 kJ/mol # Calculated enthalpy of reaction Shcherbinaite
-#	Enthalpy of formation:	-1550.6 kJ/mol
+          -delta_H -34.7917 kJ/mol # Calculated enthalpy of reaction Shcherbinaite
+#         Enthalpy of formation:        -1550.6 kJ/mol
         -analytic -1.4791e+2 -2.2464e-2 6.6865e+3 5.2832e+1 1.0438e+2
 #       -Range:  0-300
 
 Si
        Si + O2 = SiO2
         log_k 148.9059
-	-delta_H -865.565 kJ/mol # Calculated enthalpy of reaction Si
-#	Enthalpy of formation:	0 kJ/mol
+          -delta_H -865.565 kJ/mol # Calculated enthalpy of reaction Si
+#         Enthalpy of formation:        0 kJ/mol
         -analytic -5.7245e+2 -7.6302e-2 8.3516e+4 2.0045e+2 -2.8494e+6
 #       -Range:  0-300
 
 SiO2(am)
        SiO2 = SiO2
         log_k -2.7136
-	-delta_H 20.0539 kJ/mol # Calculated enthalpy of reaction SiO2(am)
-#	Enthalpy of formation:	-214.568 kcal/mol
+          -delta_H 20.0539 kJ/mol # Calculated enthalpy of reaction SiO2(am)
+#         Enthalpy of formation:        -214.568 kcal/mol
         -analytic 1.2109e+0 7.0767e-3 2.3634e+3 -3.4449e+0 -4.8591e+5
 #       -Range:  0-300
 
 Siderite
         FeCO3 + H+ = Fe+2 + HCO3-
         log_k -0.192
-	-delta_H -32.5306 kJ/mol # Calculated enthalpy of reaction Siderite
-#	Enthalpy of formation:	-179.173 kcal/mol
+          -delta_H -32.5306 kJ/mol # Calculated enthalpy of reaction Siderite
+#         Enthalpy of formation:        -179.173 kcal/mol
         -analytic -1.599e+2 -4.9361e-2 5.4947e+3 6.3032e+1 8.5787e+1
 #       -Range:  0-300
 
 Sillimanite
         Al2SiO5 + 6 H+ = SiO2 + 2 Al+3 + 3 H2O
         log_k 16.308
-	-delta_H -238.442 kJ/mol # Calculated enthalpy of reaction Sillimanite
-#	Enthalpy of formation:	-615.099 kcal/mol
+          -delta_H -238.442 kJ/mol # Calculated enthalpy of reaction Sillimanite
+#         Enthalpy of formation:        -615.099 kcal/mol
         -analytic -7.161e+1 -3.2196e-2 1.2493e+4 2.2449e+1 1.9496e+2
 #       -Range:  0-300
 
 Sklodowskite
         Mg(H3O)2(UO2)2(SiO4)2:4H2O + 6 H+ = Mg+2 + 2 SiO2 + 2 UO2+2 + 10 H2O
         log_k 13.7915
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Sklodowskite
-#	Enthalpy of formation:	0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Sklodowskite
+#         Enthalpy of formation:        0 kcal/mol
 
 Sm
        Sm + 2 H+ + 0.5 O2 = H2O + Sm+2
         log_k 133.1614
-	-delta_H -783.944 kJ/mol # Calculated enthalpy of reaction Sm
-#	Enthalpy of formation:	0 kJ/mol
+          -delta_H -783.944 kJ/mol # Calculated enthalpy of reaction Sm
+#         Enthalpy of formation:        0 kJ/mol
         -analytic -7.1599e+1 -2.0083e-2 4.2693e+4 2.7291e+1 6.6621e+2
 #       -Range:  0-300
 
 Sm(OH)3
        Sm(OH)3 + 3 H+ = Sm+3 + 3 H2O
         log_k 16.4852
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Sm(OH)3
-#	Enthalpy of formation:	0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Sm(OH)3
+#         Enthalpy of formation:        0 kcal/mol
 
 Sm(OH)3(am)
        Sm(OH)3 + 3 H+ = Sm+3 + 3 H2O
         log_k 18.5852
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Sm(OH)3(am)
-#	Enthalpy of formation:	0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Sm(OH)3(am)
+#         Enthalpy of formation:        0 kcal/mol
 
 Sm2(CO3)3
        Sm2(CO3)3 + 3 H+ = 2 Sm+3 + 3 HCO3-
         log_k -3.5136
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Sm2(CO3)3
-#	Enthalpy of formation:	0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Sm2(CO3)3
+#         Enthalpy of formation:        0 kcal/mol
 
 Sm2(SO4)3
        Sm2(SO4)3 = 2 Sm+3 + 3 SO4-2
         log_k -9.8
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Sm2(SO4)3
-#	Enthalpy of formation:	0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Sm2(SO4)3
+#         Enthalpy of formation:        0 kcal/mol
 
 Sm2O3
        Sm2O3 + 6 H+ = 2 Sm+3 + 3 H2O
         log_k 42.9
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Sm2O3
-#	Enthalpy of formation:	0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Sm2O3
+#         Enthalpy of formation:        0 kcal/mol
 
 SmF3:.5H2O
        SmF3:.5H2O = 0.5 H2O + Sm+3 + 3 F-
         log_k -17.5
-	-delta_H 0 # Not possible to calculate enthalpy of reaction SmF3:.5H2O
-#	Enthalpy of formation:	0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction SmF3:.5H2O
+#         Enthalpy of formation:        0 kcal/mol
 
 SmPO4:10H2O
        SmPO4:10H2O + H+ = HPO4-2 + Sm+3 + 10 H2O
         log_k -12.1782
-	-delta_H 0 # Not possible to calculate enthalpy of reaction SmPO4:10H2O
-#	Enthalpy of formation:	0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction SmPO4:10H2O
+#         Enthalpy of formation:        0 kcal/mol
 
 Smectite-high-Fe-Mg
 #        Ca.025Na.1K.2Fe++.5Fe+++.2Mg1.15Al1.25Si3.5H2O12 +8.0000 H+  =  + 0.0250 Ca++ + 0.1000 Na+ + 0.2000 Fe+++ + 0.2000 K+ + 0.5000 Fe++ + 1.1500 Mg++ + 1.2500 Al+++ + 3.5000 SiO2 + 5.0000 H2O
         Ca.025Na.1K.2Fe.5Fe.2Mg1.15Al1.25Si3.5H2O12 + 8 H+ = 0.025 Ca+2 + 0.1 Na+ + 0.2 Fe+3 + 0.2 K+ + 0.5 Fe+2 + 1.15 Mg+2 + 1.25 Al+3 + 3.5 SiO2 + 5 H2O
         log_k 17.42
-	-delta_H -199.841 kJ/mol # Calculated enthalpy of reaction Smectite-high-Fe-Mg
-#	Enthalpy of formation:	-1351.39 kcal/mol
+          -delta_H -199.841 kJ/mol # Calculated enthalpy of reaction Smectite-high-Fe-Mg
+#         Enthalpy of formation:        -1351.39 kcal/mol
         -analytic -9.6102e+0 1.2551e-3 1.8157e+4 -7.9862e+0 -1.3005e+6
 #       -Range:  0-300
 
@@ -15637,1456 +15637,1456 @@ Smectite-low-Fe-Mg
 #        Ca.02Na.15K.2Fe++.29Fe+++.16Mg.9Al1.25Si3.75H2O1 +7.0000 H+  =  + 0.0200 Ca++ + 0.1500 Na+ + 0.1600 Fe+++ + 0.2000 K+ + 0.2900 Fe++ + 0.9000 Mg++ + 1.2500 Al+++ + 3.7500 SiO2 + 4.5000 H2O
         Ca.02Na.15K.2Fe.29Fe.16Mg.9Al1.25Si3.75H2O12 + 7 H+ = 0.02 Ca+2 + 0.15 Na+ + 0.16 Fe+3 + 0.2 K+ + 0.29 Fe+2 + 0.9 Mg+2 + 1.25 Al+3 + 3.75 SiO2 + 4.5 H2O
         log_k 11.0405
-	-delta_H -144.774 kJ/mol # Calculated enthalpy of reaction Smectite-low-Fe-Mg
-#	Enthalpy of formation:	-1352.12 kcal/mol
+          -delta_H -144.774 kJ/mol # Calculated enthalpy of reaction Smectite-low-Fe-Mg
+#         Enthalpy of formation:        -1352.12 kcal/mol
         -analytic -1.7003e+1 6.9848e-3 1.8359e+4 -6.8896e+0 -1.6637e+6
 #       -Range:  0-300
 
 Smithsonite
         ZnCO3 + H+ = HCO3- + Zn+2
         log_k 0.4633
-	-delta_H -30.5348 kJ/mol # Calculated enthalpy of reaction Smithsonite
-#	Enthalpy of formation:	-194.26 kcal/mol
+          -delta_H -30.5348 kJ/mol # Calculated enthalpy of reaction Smithsonite
+#         Enthalpy of formation:        -194.26 kcal/mol
         -analytic -1.6452e+2 -5.0231e-2 5.5925e+3 6.5139e+1 8.7314e+1
 #       -Range:  0-300
 
 Sn
        Sn + 2 H+ + 0.5 O2 = H2O + Sn+2
         log_k 47.8615
-	-delta_H -288.558 kJ/mol # Calculated enthalpy of reaction Sn
-#	Enthalpy of formation:	0 kcal/mol
+          -delta_H -288.558 kJ/mol # Calculated enthalpy of reaction Sn
+#         Enthalpy of formation:        0 kcal/mol
         -analytic -1.3075e+2 -3.3807e-2 1.9548e+4 5.0382e+1 -1.3868e+5
 #       -Range:  0-300
 
 Sn(OH)2
        Sn(OH)2 + 2 H+ = Sn+2 + 2 H2O
         log_k 1.84
-	-delta_H -19.6891 kJ/mol # Calculated enthalpy of reaction Sn(OH)2
-#	Enthalpy of formation:	-560.774 kJ/mol
+          -delta_H -19.6891 kJ/mol # Calculated enthalpy of reaction Sn(OH)2
+#         Enthalpy of formation:        -560.774 kJ/mol
         -analytic -6.1677e+1 -5.3258e-3 3.3656e+3 2.1748e+1 5.7174e+1
 #       -Range:  0-200
 
 Sn(SO4)2
        Sn(SO4)2 = Sn+4 + 2 SO4-2
         log_k 16.0365
-	-delta_H -159.707 kJ/mol # Calculated enthalpy of reaction Sn(SO4)2
-#	Enthalpy of formation:	-389.4 kcal/mol
+          -delta_H -159.707 kJ/mol # Calculated enthalpy of reaction Sn(SO4)2
+#         Enthalpy of formation:        -389.4 kcal/mol
         -analytic 1.7787e+1 -5.1758e-2 3.7671e+3 4.1861e-1 6.3965e+1
 #       -Range:  0-200
 
 Sn3S4
        Sn3S4 + 4 H+ = Sn+4 + 2 Sn+2 + 4 HS-
         log_k -61.979
-	-delta_H 318.524 kJ/mol # Calculated enthalpy of reaction Sn3S4
-#	Enthalpy of formation:	-88.5 kcal/mol
+          -delta_H 318.524 kJ/mol # Calculated enthalpy of reaction Sn3S4
+#         Enthalpy of formation:        -88.5 kcal/mol
         -analytic -8.1325e+1 -7.4589e-2 -1.7953e+4 4.1138e+1 -3.0484e+2
 #       -Range:  0-200
 
 SnBr2
        SnBr2 = Sn+2 + 2 Br-
         log_k -1.4369
-	-delta_H 8.24248 kJ/mol # Calculated enthalpy of reaction SnBr2
-#	Enthalpy of formation:	-62.15 kcal/mol
+          -delta_H 8.24248 kJ/mol # Calculated enthalpy of reaction SnBr2
+#         Enthalpy of formation:        -62.15 kcal/mol
         -analytic 2.5384e+1 -1.735e-2 -2.6653e+3 -5.14e+0 -4.5269e+1
 #       -Range:  0-200
 
 SnBr4
        SnBr4 = Sn+4 + 4 Br-
         log_k 11.1272
-	-delta_H -78.3763 kJ/mol # Calculated enthalpy of reaction SnBr4
-#	Enthalpy of formation:	-377.391 kJ/mol
+          -delta_H -78.3763 kJ/mol # Calculated enthalpy of reaction SnBr4
+#         Enthalpy of formation:        -377.391 kJ/mol
         -analytic 1.3516e+1 -5.5193e-2 -8.1888e+1 5.7935e+0 -1.394e+0
 #       -Range:  0-200
 
 SnCl2
        SnCl2 = Sn+2 + 2 Cl-
         log_k 0.3225
-	-delta_H -11.9913 kJ/mol # Calculated enthalpy of reaction SnCl2
-#	Enthalpy of formation:	-79.1 kcal/mol
+          -delta_H -11.9913 kJ/mol # Calculated enthalpy of reaction SnCl2
+#         Enthalpy of formation:        -79.1 kcal/mol
         -analytic 7.9717e+0 -2.1475e-2 -1.1676e+3 1.0749e+0 -1.9829e+1
 #       -Range:  0-200
 
 SnSO4
        SnSO4 = SO4-2 + Sn+2
         log_k -23.9293
-	-delta_H 96.232 kJ/mol # Calculated enthalpy of reaction SnSO4
-#	Enthalpy of formation:	-242.5 kcal/mol
+          -delta_H 96.232 kJ/mol # Calculated enthalpy of reaction SnSO4
+#         Enthalpy of formation:        -242.5 kcal/mol
         -analytic 3.0046e+1 -1.4238e-2 -7.5915e+3 -9.8122e+0 -1.2892e+2
 #       -Range:  0-200
 
 SnSe
        SnSe = Se-2 + Sn+2
         log_k -32.9506
-	-delta_H 0 # Not possible to calculate enthalpy of reaction SnSe
-#	Enthalpy of formation:	-21.2 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction SnSe
+#         Enthalpy of formation:        -21.2 kcal/mol
         -analytic 4.2342e+0 9.5462e-4 -8.0009e+3 -4.2997e+0 -1.3587e+2
 #       -Range:  0-200
 
 SnSe2
        SnSe2 = Sn+4 + 2 Se-2
         log_k -66.657
-	-delta_H 0 # Not possible to calculate enthalpy of reaction SnSe2
-#	Enthalpy of formation:	-29.8 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction SnSe2
+#         Enthalpy of formation:        -29.8 kcal/mol
         -analytic -3.6819e+1 -2.0966e-2 -1.5197e+4 1.107e+1 -2.5806e+2
 #       -Range:  0-200
 
 Soddyite
         (UO2)2SiO4:2H2O + 4 H+ = SiO2 + 2 UO2+2 + 4 H2O
         log_k 0.392
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Soddyite
-#	Enthalpy of formation:	0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Soddyite
+#         Enthalpy of formation:        0 kcal/mol
 
 Sphaerocobaltite
         CoCO3 + H+ = Co+2 + HCO3-
         log_k -0.2331
-	-delta_H -30.7064 kJ/mol # Calculated enthalpy of reaction Sphaerocobaltite
-#	Enthalpy of formation:	-171.459 kcal/mol
+          -delta_H -30.7064 kJ/mol # Calculated enthalpy of reaction Sphaerocobaltite
+#         Enthalpy of formation:        -171.459 kcal/mol
         -analytic -1.5709e+2 -4.8957e-2 5.3158e+3 6.2075e+1 8.2995e+1
 #       -Range:  0-300
 
 Sphalerite
         ZnS + H+ = HS- + Zn+2
         log_k -11.44
-	-delta_H 35.5222 kJ/mol # Calculated enthalpy of reaction Sphalerite
-#	Enthalpy of formation:	-49 kcal/mol
+          -delta_H 35.5222 kJ/mol # Calculated enthalpy of reaction Sphalerite
+#         Enthalpy of formation:        -49 kcal/mol
         -analytic -1.5497e+2 -4.8953e-2 1.785e+3 6.1472e+1 2.7899e+1
 #       -Range:  0-300
 
 Spinel
         Al2MgO4 + 8 H+ = Mg+2 + 2 Al+3 + 4 H2O
         log_k 37.6295
-	-delta_H -398.108 kJ/mol # Calculated enthalpy of reaction Spinel
-#	Enthalpy of formation:	-546.847 kcal/mol
+          -delta_H -398.108 kJ/mol # Calculated enthalpy of reaction Spinel
+#         Enthalpy of formation:        -546.847 kcal/mol
         -analytic -3.3895e+2 -8.3595e-2 2.9251e+4 1.226e+2 4.5654e+2
 #       -Range:  0-300
 
 Spinel-Co
         Co3O4 + 8 H+ = Co+2 + 2 Co+3 + 4 H2O
         log_k -6.4852
-	-delta_H -126.415 kJ/mol # Calculated enthalpy of reaction Spinel-Co
-#	Enthalpy of formation:	-891 kJ/mol
+          -delta_H -126.415 kJ/mol # Calculated enthalpy of reaction Spinel-Co
+#         Enthalpy of formation:        -891 kJ/mol
         -analytic -3.2239e+2 -8.0782e-2 1.4635e+4 1.1755e+2 2.2846e+2
 #       -Range:  0-300
 
 Spodumene
         LiAlSi2O6 + 4 H+ = Al+3 + Li+ + 2 H2O + 2 SiO2
         log_k 6.9972
-	-delta_H -89.1817 kJ/mol # Calculated enthalpy of reaction Spodumene
-#	Enthalpy of formation:	-3054.75 kJ/mol
+          -delta_H -89.1817 kJ/mol # Calculated enthalpy of reaction Spodumene
+#         Enthalpy of formation:        -3054.75 kJ/mol
         -analytic -9.8111e+0 2.1191e-3 9.692e+3 -3.0484e+0 -7.8822e+5
 #       -Range:  0-300
 
 Sr
        Sr + 2 H+ + 0.5 O2 = H2O + Sr+2
         log_k 141.7816
-	-delta_H -830.679 kJ/mol # Calculated enthalpy of reaction Sr
-#	Enthalpy of formation:	0 kJ/mol
+          -delta_H -830.679 kJ/mol # Calculated enthalpy of reaction Sr
+#         Enthalpy of formation:        0 kJ/mol
         -analytic -1.6271e+2 -3.1212e-2 5.152e+4 5.9178e+1 -4.839e+5
 #       -Range:  0-300
 
 Sr(NO3)2
        Sr(NO3)2 = Sr+2 + 2 NO3-
         log_k 1.1493
-	-delta_H 13.7818 kJ/mol # Calculated enthalpy of reaction Sr(NO3)2
-#	Enthalpy of formation:	-978.311 kJ/mol
+          -delta_H 13.7818 kJ/mol # Calculated enthalpy of reaction Sr(NO3)2
+#         Enthalpy of formation:        -978.311 kJ/mol
         -analytic 2.8914e+0 -1.2487e-2 -1.4872e+3 2.8124e+0 -2.5256e+1
 #       -Range:  0-200
 
 Sr(NO3)2:4H2O
        Sr(NO3)2:4H2O = Sr+2 + 2 NO3- + 4 H2O
         log_k 0.6976
-	-delta_H 47.9045 kJ/mol # Calculated enthalpy of reaction Sr(NO3)2:4H2O
-#	Enthalpy of formation:	-2155.79 kJ/mol
+          -delta_H 47.9045 kJ/mol # Calculated enthalpy of reaction Sr(NO3)2:4H2O
+#         Enthalpy of formation:        -2155.79 kJ/mol
         -analytic -8.4518e+1 -9.1155e-3 1.0856e+3 3.4061e+1 1.8464e+1
 #       -Range:  0-200
 
 Sr(OH)2
        Sr(OH)2 + 2 H+ = Sr+2 + 2 H2O
         log_k 27.5229
-	-delta_H -153.692 kJ/mol # Calculated enthalpy of reaction Sr(OH)2
-#	Enthalpy of formation:	-968.892 kJ/mol
+          -delta_H -153.692 kJ/mol # Calculated enthalpy of reaction Sr(OH)2
+#         Enthalpy of formation:        -968.892 kJ/mol
         -analytic -5.1871e+1 -2.9123e-3 1.0175e+4 1.8643e+1 1.728e+2
 #       -Range:  0-200
 
 Sr2SiO4
        Sr2SiO4 + 4 H+ = SiO2 + 2 H2O + 2 Sr+2
         log_k 42.8076
-	-delta_H -244.583 kJ/mol # Calculated enthalpy of reaction Sr2SiO4
-#	Enthalpy of formation:	-2306.61 kJ/mol
+          -delta_H -244.583 kJ/mol # Calculated enthalpy of reaction Sr2SiO4
+#         Enthalpy of formation:        -2306.61 kJ/mol
         -analytic 3.0319e+1 2.0204e-3 1.2729e+4 -1.1584e+1 -1.948e+5
 #       -Range:  0-300
 
 Sr3(AsO4)2
        Sr3(AsO4)2 + 4 H+ = 2 H2AsO4- + 3 Sr+2
         log_k 20.6256
-	-delta_H -152.354 kJ/mol # Calculated enthalpy of reaction Sr3(AsO4)2
-#	Enthalpy of formation:	-3319.49 kJ/mol
+          -delta_H -152.354 kJ/mol # Calculated enthalpy of reaction Sr3(AsO4)2
+#         Enthalpy of formation:        -3319.49 kJ/mol
         -analytic -8.4749e+1 -2.9367e-2 9.5849e+3 3.3126e+1 1.6279e+2
 #       -Range:  0-200
 
 SrBr2
        SrBr2 = Sr+2 + 2 Br-
         log_k 13.1128
-	-delta_H -75.106 kJ/mol # Calculated enthalpy of reaction SrBr2
-#	Enthalpy of formation:	-718.808 kJ/mol
+          -delta_H -75.106 kJ/mol # Calculated enthalpy of reaction SrBr2
+#         Enthalpy of formation:        -718.808 kJ/mol
         -analytic -1.8512e+2 -7.2423e-2 7.6861e+3 7.8401e+1 1.1999e+2
 #       -Range:  0-300
 
 SrBr2:6H2O
        SrBr2:6H2O = Sr+2 + 2 Br- + 6 H2O
         log_k 3.6678
-	-delta_H 23.367 kJ/mol # Calculated enthalpy of reaction SrBr2:6H2O
-#	Enthalpy of formation:	-2532.31 kJ/mol
+          -delta_H 23.367 kJ/mol # Calculated enthalpy of reaction SrBr2:6H2O
+#         Enthalpy of formation:        -2532.31 kJ/mol
         -analytic -2.247e+2 -6.792e-2 4.9432e+3 9.3758e+1 7.72e+1
 #       -Range:  0-300
 
 SrBr2:H2O
        SrBr2:H2O = H2O + Sr+2 + 2 Br-
         log_k 9.6057
-	-delta_H -47.5853 kJ/mol # Calculated enthalpy of reaction SrBr2:H2O
-#	Enthalpy of formation:	-1032.17 kJ/mol
+          -delta_H -47.5853 kJ/mol # Calculated enthalpy of reaction SrBr2:H2O
+#         Enthalpy of formation:        -1032.17 kJ/mol
         -analytic -1.9103e+2 -7.1402e-2 6.6358e+3 8.0673e+1 1.036e+2
 #       -Range:  0-300
 
 SrCl2
        SrCl2 = Sr+2 + 2 Cl-
         log_k 7.9389
-	-delta_H -55.0906 kJ/mol # Calculated enthalpy of reaction SrCl2
-#	Enthalpy of formation:	-829.976 kJ/mol
+          -delta_H -55.0906 kJ/mol # Calculated enthalpy of reaction SrCl2
+#         Enthalpy of formation:        -829.976 kJ/mol
         -analytic -2.0097e+2 -7.6193e-2 7.0396e+3 8.405e+1 1.0991e+2
 #       -Range:  0-300
 
 SrCl2:2H2O
        SrCl2:2H2O = Sr+2 + 2 Cl- + 2 H2O
         log_k 3.3248
-	-delta_H -17.7313 kJ/mol # Calculated enthalpy of reaction SrCl2:2H2O
-#	Enthalpy of formation:	-1439.01 kJ/mol
+          -delta_H -17.7313 kJ/mol # Calculated enthalpy of reaction SrCl2:2H2O
+#         Enthalpy of formation:        -1439.01 kJ/mol
         -analytic -2.1551e+2 -7.4349e-2 5.94e+3 8.933e+1 9.2752e+1
 #       -Range:  0-300
 
 SrCl2:6H2O
        SrCl2:6H2O = Sr+2 + 2 Cl- + 6 H2O
         log_k 1.5038
-	-delta_H 24.6964 kJ/mol # Calculated enthalpy of reaction SrCl2:6H2O
-#	Enthalpy of formation:	-2624.79 kJ/mol
+          -delta_H 24.6964 kJ/mol # Calculated enthalpy of reaction SrCl2:6H2O
+#         Enthalpy of formation:        -2624.79 kJ/mol
         -analytic -1.3225e+2 -1.826e-2 3.7077e+3 5.1224e+1 6.3008e+1
 #       -Range:  0-200
 
 SrCl2:H2O
        SrCl2:H2O = H2O + Sr+2 + 2 Cl-
         log_k 4.7822
-	-delta_H -33.223 kJ/mol # Calculated enthalpy of reaction SrCl2:H2O
-#	Enthalpy of formation:	-1137.68 kJ/mol
+          -delta_H -33.223 kJ/mol # Calculated enthalpy of reaction SrCl2:H2O
+#         Enthalpy of formation:        -1137.68 kJ/mol
         -analytic -2.1825e+2 -7.7851e-2 6.5957e+3 9.0555e+1 1.0298e+2
 #       -Range:  0-300
 
 SrCrO4
        SrCrO4 = CrO4-2 + Sr+2
         log_k -3.8849
-	-delta_H -1.73636 kJ/mol # Calculated enthalpy of reaction SrCrO4
-#	Enthalpy of formation:	-341.855 kcal/mol
+          -delta_H -1.73636 kJ/mol # Calculated enthalpy of reaction SrCrO4
+#         Enthalpy of formation:        -341.855 kcal/mol
         -analytic 2.3424e+1 -1.5589e-2 -2.1393e+3 -6.2628e+0 -3.6337e+1
 #       -Range:  0-200
 
 SrF2
        SrF2 = Sr+2 + 2 F-
         log_k -8.54
-	-delta_H 0 # Not possible to calculate enthalpy of reaction SrF2
-#	Enthalpy of formation:	0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction SrF2
+#         Enthalpy of formation:        0 kcal/mol
 
 SrHPO4
        SrHPO4 = HPO4-2 + Sr+2
         log_k -6.2416
-	-delta_H -19.7942 kJ/mol # Calculated enthalpy of reaction SrHPO4
-#	Enthalpy of formation:	-1823.19 kJ/mol
+          -delta_H -19.7942 kJ/mol # Calculated enthalpy of reaction SrHPO4
+#         Enthalpy of formation:        -1823.19 kJ/mol
         -analytic 5.4057e+0 -1.8533e-2 -8.2021e+2 -1.3667e+0 -1.393e+1
 #       -Range:  0-200
 
 SrI2
        SrI2 = Sr+2 + 2 I-
         log_k 19.2678
-	-delta_H -103.218 kJ/mol # Calculated enthalpy of reaction SrI2
-#	Enthalpy of formation:	-561.494 kJ/mol
+          -delta_H -103.218 kJ/mol # Calculated enthalpy of reaction SrI2
+#         Enthalpy of formation:        -561.494 kJ/mol
         -analytic -1.8168e+2 -7.2083e-2 9.0759e+3 7.7577e+1 1.4167e+2
 #       -Range:  0-300
 
 SrO
        SrO + 2 H+ = H2O + Sr+2
         log_k 41.8916
-	-delta_H -243.875 kJ/mol # Calculated enthalpy of reaction SrO
-#	Enthalpy of formation:	-592.871 kJ/mol
+          -delta_H -243.875 kJ/mol # Calculated enthalpy of reaction SrO
+#         Enthalpy of formation:        -592.871 kJ/mol
         -analytic -5.8463e+1 -1.424e-2 1.4417e+4 2.2725e+1 2.2499e+2
 #       -Range:  0-300
 
 SrS
        SrS + H+ = HS- + Sr+2
         log_k 14.7284
-	-delta_H -93.3857 kJ/mol # Calculated enthalpy of reaction SrS
-#	Enthalpy of formation:	-473.63 kJ/mol
+          -delta_H -93.3857 kJ/mol # Calculated enthalpy of reaction SrS
+#         Enthalpy of formation:        -473.63 kJ/mol
         -analytic -1.3048e+2 -4.4837e-2 7.8429e+3 5.3442e+1 1.2242e+2
 #       -Range:  0-300
 
 SrSeO4
        SrSeO4 = SeO4-2 + Sr+2
         log_k -4.4
-	-delta_H 0 # Not possible to calculate enthalpy of reaction SrSeO4
-#	Enthalpy of formation:	0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction SrSeO4
+#         Enthalpy of formation:        0 kcal/mol
 
 SrSiO3
        SrSiO3 + 2 H+ = H2O + SiO2 + Sr+2
         log_k 14.8438
-	-delta_H -79.6112 kJ/mol # Calculated enthalpy of reaction SrSiO3
-#	Enthalpy of formation:	-1634.83 kJ/mol
+          -delta_H -79.6112 kJ/mol # Calculated enthalpy of reaction SrSiO3
+#         Enthalpy of formation:        -1634.83 kJ/mol
         -analytic 2.2592e+1 6.0821e-3 5.9982e+3 -1.0213e+1 -3.9529e+5
 #       -Range:  0-300
 
 SrUO4(alpha)
        SrUO4 + 4 H+ = Sr+2 + UO2+2 + 2 H2O
         log_k 19.165
-	-delta_H -151.984 kJ/mol # Calculated enthalpy of reaction SrUO4(alpha)
-#	Enthalpy of formation:	-1989.6 kJ/mol
+          -delta_H -151.984 kJ/mol # Calculated enthalpy of reaction SrUO4(alpha)
+#         Enthalpy of formation:        -1989.6 kJ/mol
         -analytic -7.4169e+1 -1.6686e-2 9.8721e+3 2.6345e+1 1.5407e+2
 #       -Range:  0-300
 
 SrZrO3
        SrZrO3 + 4 H+ = H2O + Sr+2 + Zr(OH)2+2
         log_k -131.4664
-	-delta_H 706.983 kJ/mol # Calculated enthalpy of reaction SrZrO3
-#	Enthalpy of formation:	-629.677 kcal/mol
+          -delta_H 706.983 kJ/mol # Calculated enthalpy of reaction SrZrO3
+#         Enthalpy of formation:        -629.677 kcal/mol
         -analytic -5.8512e+1 -9.5738e-3 -3.5254e+4 1.9459e+1 -5.9865e+2
 #       -Range:  0-200
 
 Starkeyite
         MgSO4:4H2O = Mg+2 + SO4-2 + 4 H2O
         log_k -0.9999
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Starkeyite
-#	Enthalpy of formation:	0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Starkeyite
+#         Enthalpy of formation:        0 kcal/mol
 
 Stibnite
         Sb2S3 + 6 H2O = 2 Sb(OH)3 + 3 H+ + 3 HS-
         log_k -53.11
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Stibnite
-#	Enthalpy of formation:	0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Stibnite
+#         Enthalpy of formation:        0 kcal/mol
         -analytic 2.5223e+1 -5.9186e-2 -2.086e+4 3.6892e+0 -3.2551e+2
 #       -Range:  0-300
 
 Stilbite
         Ca1.019Na.136K.006Al2.18Si6.82O18:7.33H2O + 8.72 H+ = 0.006 K+ + 0.136 Na+ + 1.019 Ca+2 + 2.18 Al+3 + 6.82 SiO2 + 11.69 H2O
         log_k 1.0545
-	-delta_H -83.0019 kJ/mol # Calculated enthalpy of reaction Stilbite
-#	Enthalpy of formation:	-11005.7 kJ/mol
+          -delta_H -83.0019 kJ/mol # Calculated enthalpy of reaction Stilbite
+#         Enthalpy of formation:        -11005.7 kJ/mol
         -analytic -2.4483e+1 3.0987e-2 2.8013e+4 -1.5802e+1 -3.4491e+6
 #       -Range:  0-300
 
 Stilleite
         ZnSe = Se-2 + Zn+2
         log_k -23.9693
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Stilleite
-#	Enthalpy of formation:	-37.97 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Stilleite
+#         Enthalpy of formation:        -37.97 kcal/mol
         -analytic -6.1948e+1 -1.7004e-2 -2.4498e+3 2.0712e+1 -3.8209e+1
 #       -Range:  0-300
 
 Strengite
         FePO4:2H2O + H+ = Fe+3 + HPO4-2 + 2 H2O
         log_k -11.3429
-	-delta_H -37.107 kJ/mol # Calculated enthalpy of reaction Strengite
-#	Enthalpy of formation:	-1876.23 kJ/mol
+          -delta_H -37.107 kJ/mol # Calculated enthalpy of reaction Strengite
+#         Enthalpy of formation:        -1876.23 kJ/mol
         -analytic -2.7752e+2 -9.4014e-2 7.6862e+3 1.0846e+2 1.2002e+2
 #       -Range:  0-300
 
 Strontianite
         SrCO3 + H+ = HCO3- + Sr+2
         log_k -0.3137
-	-delta_H -8.23411 kJ/mol # Calculated enthalpy of reaction Strontianite
-#	Enthalpy of formation:	-294.6 kcal/mol
+          -delta_H -8.23411 kJ/mol # Calculated enthalpy of reaction Strontianite
+#         Enthalpy of formation:        -294.6 kcal/mol
         -analytic -1.3577e+2 -4.4884e-2 3.5729e+3 5.5296e+1 5.5791e+1
 #       -Range:  0-300
 
 Sylvite
         KCl = Cl- + K+
         log_k 0.8459
-	-delta_H 17.4347 kJ/mol # Calculated enthalpy of reaction Sylvite
-#	Enthalpy of formation:	-104.37 kcal/mol
+          -delta_H 17.4347 kJ/mol # Calculated enthalpy of reaction Sylvite
+#         Enthalpy of formation:        -104.37 kcal/mol
         -analytic -8.1204e+1 -3.3074e-2 8.2819e+2 3.6014e+1 1.2947e+1
 #       -Range:  0-300
 
 Syngenite
         K2Ca(SO4)2:H2O = Ca+2 + H2O + 2 K+ + 2 SO4-2
         log_k -7.6001
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Syngenite
-#	Enthalpy of formation:	0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Syngenite
+#         Enthalpy of formation:        0 kcal/mol
 
 Tachyhydrite
         Mg2CaCl6:12H2O = Ca+2 + 2 Mg+2 + 6 Cl- + 12 H2O
         log_k 17.1439
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Tachyhydrite
-#	Enthalpy of formation:	0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Tachyhydrite
+#         Enthalpy of formation:        0 kcal/mol
 
 Talc
         Mg3Si4O10(OH)2 + 6 H+ = 3 Mg+2 + 4 H2O + 4 SiO2
         log_k 21.1383
-	-delta_H -148.737 kJ/mol # Calculated enthalpy of reaction Talc
-#	Enthalpy of formation:	-1410.92 kcal/mol
+          -delta_H -148.737 kJ/mol # Calculated enthalpy of reaction Talc
+#         Enthalpy of formation:        -1410.92 kcal/mol
         -analytic 1.1164e+1 2.4724e-2 1.981e+4 -1.7568e+1 -1.8241e+6
 #       -Range:  0-300
 
 Tarapacaite
         K2CrO4 = CrO4-2 + 2 K+
         log_k -0.4037
-	-delta_H 17.8238 kJ/mol # Calculated enthalpy of reaction Tarapacaite
-#	Enthalpy of formation:	-335.4 kcal/mol
+          -delta_H 17.8238 kJ/mol # Calculated enthalpy of reaction Tarapacaite
+#         Enthalpy of formation:        -335.4 kcal/mol
         -analytic 2.7953e+1 -1.0863e-2 -2.7589e+3 -6.4154e+0 -4.6859e+1
 #       -Range:  0-200
 
 Tb
        Tb + 3 H+ + 0.75 O2 = Tb+3 + 1.5 H2O
         log_k 181.417
-	-delta_H -1117.97 kJ/mol # Calculated enthalpy of reaction Tb
-#	Enthalpy of formation:	0 kJ/mol
+          -delta_H -1117.97 kJ/mol # Calculated enthalpy of reaction Tb
+#         Enthalpy of formation:        0 kJ/mol
         -analytic -5.2354e+1 -2.692e-2 5.8391e+4 1.8555e+1 9.1115e+2
 #       -Range:  0-300
 
 Tb(OH)3
        Tb(OH)3 + 3 H+ = Tb+3 + 3 H2O
         log_k 15.6852
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Tb(OH)3
-#	Enthalpy of formation:	0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Tb(OH)3
+#         Enthalpy of formation:        0 kcal/mol
 
 Tb(OH)3(am)
        Tb(OH)3 + 3 H+ = Tb+3 + 3 H2O
         log_k 18.7852
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Tb(OH)3(am)
-#	Enthalpy of formation:	0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Tb(OH)3(am)
+#         Enthalpy of formation:        0 kcal/mol
 
 Tb2(CO3)3
        Tb2(CO3)3 + 3 H+ = 2 Tb+3 + 3 HCO3-
         log_k -3.2136
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Tb2(CO3)3
-#	Enthalpy of formation:	0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Tb2(CO3)3
+#         Enthalpy of formation:        0 kcal/mol
 
 Tb2O3
        Tb2O3 + 6 H+ = 2 Tb+3 + 3 H2O
         log_k 47.1
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Tb2O3
-#	Enthalpy of formation:	0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Tb2O3
+#         Enthalpy of formation:        0 kcal/mol
 
 TbF3:.5H2O
        TbF3:.5H2O = 0.5 H2O + Tb+3 + 3 F-
         log_k -16.7
-	-delta_H 0 # Not possible to calculate enthalpy of reaction TbF3:.5H2O
-#	Enthalpy of formation:	0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction TbF3:.5H2O
+#         Enthalpy of formation:        0 kcal/mol
 
 TbPO4:10H2O
        TbPO4:10H2O + H+ = HPO4-2 + Tb+3 + 10 H2O
         log_k -11.9782
-	-delta_H 0 # Not possible to calculate enthalpy of reaction TbPO4:10H2O
-#	Enthalpy of formation:	0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction TbPO4:10H2O
+#         Enthalpy of formation:        0 kcal/mol
 
 Tc
        Tc + 1.75 O2 + 0.5 H2O = H+ + TcO4-
         log_k 93.5811
-	-delta_H -552.116 kJ/mol # Calculated enthalpy of reaction Tc
-#	Enthalpy of formation:	0 kJ/mol
+          -delta_H -552.116 kJ/mol # Calculated enthalpy of reaction Tc
+#         Enthalpy of formation:        0 kJ/mol
         -analytic 2.267e+1 -1.205e-2 3.0174e+4 -8.4053e+0 -5.2577e+5
 #       -Range:  0-300
 
 Tc(OH)2
        Tc(OH)2 + 3 H+ + 0.25 O2 = Tc+3 + 2.5 H2O
         log_k 5.2714
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Tc(OH)2
-#	Enthalpy of formation:	0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Tc(OH)2
+#         Enthalpy of formation:        0 kcal/mol
 
 Tc(OH)3
        Tc(OH)3 + 3 H+ = Tc+3 + 3 H2O
         log_k -9.2425
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Tc(OH)3
-#	Enthalpy of formation:	0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Tc(OH)3
+#         Enthalpy of formation:        0 kcal/mol
 
 Tc2O7
        Tc2O7 + H2O = 2 H+ + 2 TcO4-
         log_k 13.1077
-	-delta_H -26.5357 kJ/mol # Calculated enthalpy of reaction Tc2O7
-#	Enthalpy of formation:	-1120.16 kJ/mol
+          -delta_H -26.5357 kJ/mol # Calculated enthalpy of reaction Tc2O7
+#         Enthalpy of formation:        -1120.16 kJ/mol
         -analytic 8.7535e+1 1.5366e-2 -1.1919e+3 -3.0317e+1 -2.0271e+1
 #       -Range:  0-200
 
 Tc2S7
        Tc2S7 + 8 H2O = 2 TcO4- + 7 HS- + 9 H+
         log_k -230.241
-	-delta_H 1356.41 kJ/mol # Calculated enthalpy of reaction Tc2S7
-#	Enthalpy of formation:	-615 kJ/mol
+          -delta_H 1356.41 kJ/mol # Calculated enthalpy of reaction Tc2S7
+#         Enthalpy of formation:        -615 kJ/mol
         -analytic 2.456e+2 -4.3355e-2 -8.4192e+4 -7.2967e+1 -1.4298e+3
 #       -Range:  0-200
 
 Tc3O4
        Tc3O4 + 9 H+ + 0.25 O2 = 3 Tc+3 + 4.5 H2O
         log_k -19.2271
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Tc3O4
-#	Enthalpy of formation:	0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Tc3O4
+#         Enthalpy of formation:        0 kcal/mol
 
 Tc4O7
        Tc4O7 + 10 H+ = 2 Tc+3 + 2 TcO+2 + 5 H2O
         log_k -26.0149
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Tc4O7
-#	Enthalpy of formation:	0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Tc4O7
+#         Enthalpy of formation:        0 kcal/mol
 
 TcO2:2H2O(am)
        TcO2:2H2O + 2 H+ = TcO+2 + 3 H2O
         log_k -4.2319
-	-delta_H 0 # Not possible to calculate enthalpy of reaction TcO2:2H2O(am)
-#	Enthalpy of formation:	0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction TcO2:2H2O(am)
+#         Enthalpy of formation:        0 kcal/mol
 
 TcO3
        TcO3 + H2O = TcO4-2 + 2 H+
         log_k -23.1483
-	-delta_H 0 # Not possible to calculate enthalpy of reaction TcO3
-#	Enthalpy of formation:	-540 kJ/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction TcO3
+#         Enthalpy of formation:        -540 kJ/mol
 
 TcOH
        TcOH + 3 H+ + 0.5 O2 = Tc+3 + 2 H2O
         log_k 24.9009
-	-delta_H 0 # Not possible to calculate enthalpy of reaction TcOH
-#	Enthalpy of formation:	0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction TcOH
+#         Enthalpy of formation:        0 kcal/mol
 
 TcS2
        TcS2 + H2O = TcO+2 + 2 HS-
         log_k -65.9742
-	-delta_H 0 # Not possible to calculate enthalpy of reaction TcS2
-#	Enthalpy of formation:	-224 kJ/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction TcS2
+#         Enthalpy of formation:        -224 kJ/mol
 
 TcS3
        TcS3 + 4 H2O = TcO4-2 + 3 HS- + 5 H+
         log_k -119.5008
-	-delta_H 0 # Not possible to calculate enthalpy of reaction TcS3
-#	Enthalpy of formation:	-276 kJ/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction TcS3
+#         Enthalpy of formation:        -276 kJ/mol
 
 Tenorite
         CuO + 2 H+ = Cu+2 + H2O
         log_k 7.656
-	-delta_H -64.5047 kJ/mol # Calculated enthalpy of reaction Tenorite
-#	Enthalpy of formation:	-37.2 kcal/mol
+          -delta_H -64.5047 kJ/mol # Calculated enthalpy of reaction Tenorite
+#         Enthalpy of formation:        -37.2 kcal/mol
         -analytic -8.9899e+1 -1.8886e-2 6.0346e+3 3.3517e+1 9.4191e+1
 #       -Range:  0-300
 
 Tephroite
         Mn2SiO4 + 4 H+ = SiO2 + 2 H2O + 2 Mn+2
         log_k 23.0781
-	-delta_H -160.1 kJ/mol # Calculated enthalpy of reaction Tephroite
-#	Enthalpy of formation:	-1730.47 kJ/mol
+          -delta_H -160.1 kJ/mol # Calculated enthalpy of reaction Tephroite
+#         Enthalpy of formation:        -1730.47 kJ/mol
         -analytic -3.244e+1 -1.1023e-2 8.891e+3 1.1691e+1 1.3875e+2
 #       -Range:  0-300
 
 Th
        Th + 4 H+ + O2 = Th+4 + 2 H2O
         log_k 209.6028
-	-delta_H -1328.56 kJ/mol # Calculated enthalpy of reaction Th
-#	Enthalpy of formation:	0 kJ/mol
+          -delta_H -1328.56 kJ/mol # Calculated enthalpy of reaction Th
+#         Enthalpy of formation:        0 kJ/mol
         -analytic -2.8256e+1 -1.1963e-2 6.887e+4 4.2068e+0 1.0747e+3
 #       -Range:  0-300
 
 Th(NO3)4:5H2O
        Th(NO3)4:5H2O = Th+4 + 4 NO3- + 5 H2O
         log_k 1.7789
-	-delta_H -18.1066 kJ/mol # Calculated enthalpy of reaction Th(NO3)4:5H2O
-#	Enthalpy of formation:	-3007.35 kJ/mol
+          -delta_H -18.1066 kJ/mol # Calculated enthalpy of reaction Th(NO3)4:5H2O
+#         Enthalpy of formation:        -3007.35 kJ/mol
         -analytic -1.248e+2 -2.0405e-2 5.1601e+3 4.6613e+1 8.7669e+1
 #       -Range:  0-200
 
 Th(OH)4
        Th(OH)4 + 4 H+ = Th+4 + 4 H2O
         log_k 9.6543
-	-delta_H -140.336 kJ/mol # Calculated enthalpy of reaction Th(OH)4
-#	Enthalpy of formation:	-423.527 kcal/mol
+          -delta_H -140.336 kJ/mol # Calculated enthalpy of reaction Th(OH)4
+#         Enthalpy of formation:        -423.527 kcal/mol
         -analytic -1.4031e+2 -9.2493e-3 1.2345e+4 4.499e+1 2.0968e+2
 #       -Range:  0-200
 
 Th(SO4)2
        Th(SO4)2 = Th+4 + 2 SO4-2
         log_k -20.3006
-	-delta_H -46.1064 kJ/mol # Calculated enthalpy of reaction Th(SO4)2
-#	Enthalpy of formation:	-2542.12 kJ/mol
+          -delta_H -46.1064 kJ/mol # Calculated enthalpy of reaction Th(SO4)2
+#         Enthalpy of formation:        -2542.12 kJ/mol
         -analytic -8.4525e+0 -3.5442e-2 0e+0 0e+0 -1.154e+5
 #       -Range:  0-200
 
 Th2S3
        Th2S3 + 5 H+ + 0.5 O2 = H2O + 2 Th+4 + 3 HS-
         log_k 95.229
-	-delta_H -783.243 kJ/mol # Calculated enthalpy of reaction Th2S3
-#	Enthalpy of formation:	-1082.89 kJ/mol
+          -delta_H -783.243 kJ/mol # Calculated enthalpy of reaction Th2S3
+#         Enthalpy of formation:        -1082.89 kJ/mol
         -analytic -3.2969e+2 -1.109e-1 4.6877e+4 1.2152e+2 7.3157e+2
 #       -Range:  0-300
 
 Th2Se3
        Th2Se3 + 2 H+ + 0.5 O2 = H2O + 2 Th+4 + 3 Se-2
         log_k 59.1655
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Th2Se3
-#	Enthalpy of formation:	-224 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Th2Se3
+#         Enthalpy of formation:        -224 kcal/mol
         -analytic -1.0083e+1 6.024e-3 3.4039e+4 -1.8884e+1 5.7804e+2
 #       -Range:  0-200
 
 Th7S12
        Th7S12 + 16 H+ + O2 = 2 H2O + 7 Th+4 + 12 HS-
         log_k 204.074
-	-delta_H -1999.4 kJ/mol # Calculated enthalpy of reaction Th7S12
-#	Enthalpy of formation:	-4136.58 kJ/mol
+          -delta_H -1999.4 kJ/mol # Calculated enthalpy of reaction Th7S12
+#         Enthalpy of formation:        -4136.58 kJ/mol
         -analytic -2.1309e+2 -1.4149e-1 9.855e+4 5.2042e+1 1.6736e+3
 #       -Range:  0-200
 
 ThBr4
        ThBr4 = Th+4 + 4 Br-
         log_k 34.0803
-	-delta_H -290.23 kJ/mol # Calculated enthalpy of reaction ThBr4
-#	Enthalpy of formation:	-964.803 kJ/mol
+          -delta_H -290.23 kJ/mol # Calculated enthalpy of reaction ThBr4
+#         Enthalpy of formation:        -964.803 kJ/mol
         -analytic 2.9902e+1 -3.3109e-2 1.0988e+4 -9.2209e+0 1.8657e+2
 #       -Range:  0-200
 
 ThCl4
        ThCl4 = Th+4 + 4 Cl-
         log_k 23.8491
-	-delta_H -251.094 kJ/mol # Calculated enthalpy of reaction ThCl4
-#	Enthalpy of formation:	-283.519 kcal/mol
+          -delta_H -251.094 kJ/mol # Calculated enthalpy of reaction ThCl4
+#         Enthalpy of formation:        -283.519 kcal/mol
         -analytic -5.934e+0 -4.164e-2 9.8623e+3 3.6804e+0 1.6748e+2
 #       -Range:  0-200
 
 ThF4
        ThF4 = Th+4 + 4 F-
         log_k -29.9946
-	-delta_H -12.6733 kJ/mol # Calculated enthalpy of reaction ThF4
-#	Enthalpy of formation:	-501.371 kcal/mol
+          -delta_H -12.6733 kJ/mol # Calculated enthalpy of reaction ThF4
+#         Enthalpy of formation:        -501.371 kcal/mol
         -analytic -4.2622e+2 -1.4222e-1 9.4201e+3 1.6446e+2 1.4712e+2
 #       -Range:  0-300
 
 ThF4:2.5H2O
        ThF4:2.5H2O = Th+4 + 2.5 H2O + 4 F-
         log_k -31.8568
-	-delta_H 22.6696 kJ/mol # Calculated enthalpy of reaction ThF4:2.5H2O
-#	Enthalpy of formation:	-2847.68 kJ/mol
+          -delta_H 22.6696 kJ/mol # Calculated enthalpy of reaction ThF4:2.5H2O
+#         Enthalpy of formation:        -2847.68 kJ/mol
         -analytic -1.1284e+2 -4.5422e-2 -2.5781e+2 3.8547e+1 -4.3396e+0
 #       -Range:  0-200
 
 ThI4
        ThI4 = Th+4 + 4 I-
         log_k 45.1997
-	-delta_H -332.818 kJ/mol # Calculated enthalpy of reaction ThI4
-#	Enthalpy of formation:	-663.811 kJ/mol
+          -delta_H -332.818 kJ/mol # Calculated enthalpy of reaction ThI4
+#         Enthalpy of formation:        -663.811 kJ/mol
         -analytic 1.4224e+0 -4.0379e-2 1.4193e+4 3.3137e+0 2.4102e+2
 #       -Range:  0-200
 
 ThS
        ThS + 3 H+ + 0.5 O2 = H2O + HS- + Th+4
         log_k 96.0395
-	-delta_H -669.906 kJ/mol # Calculated enthalpy of reaction ThS
-#	Enthalpy of formation:	-394.993 kJ/mol
+          -delta_H -669.906 kJ/mol # Calculated enthalpy of reaction ThS
+#         Enthalpy of formation:        -394.993 kJ/mol
         -analytic -1.3919e+1 -1.2372e-2 3.3883e+4 0e+0 0e+0
 #       -Range:  0-200
 
 ThS2
        ThS2 + 2 H+ = Th+4 + 2 HS-
         log_k 10.7872
-	-delta_H -175.369 kJ/mol # Calculated enthalpy of reaction ThS2
-#	Enthalpy of formation:	-625.867 kJ/mol
+          -delta_H -175.369 kJ/mol # Calculated enthalpy of reaction ThS2
+#         Enthalpy of formation:        -625.867 kJ/mol
         -analytic -3.7691e+1 -2.3714e-2 8.4673e+3 1.097e+1 1.438e+2
 #       -Range:  0-200
 
 Thenardite
         Na2SO4 = SO4-2 + 2 Na+
         log_k -0.3091
-	-delta_H -2.33394 kJ/mol # Calculated enthalpy of reaction Thenardite
-#	Enthalpy of formation:	-1387.87 kJ/mol
+          -delta_H -2.33394 kJ/mol # Calculated enthalpy of reaction Thenardite
+#         Enthalpy of formation:        -1387.87 kJ/mol
         -analytic -2.1202e+2 -7.1613e-2 5.1083e+3 8.7244e+1 7.9773e+1
 #       -Range:  0-300
 
 Thermonatrite
         Na2CO3:H2O + H+ = H2O + HCO3- + 2 Na+
         log_k 10.9623
-	-delta_H -27.5869 kJ/mol # Calculated enthalpy of reaction Thermonatrite
-#	Enthalpy of formation:	-1428.78 kJ/mol
+          -delta_H -27.5869 kJ/mol # Calculated enthalpy of reaction Thermonatrite
+#         Enthalpy of formation:        -1428.78 kJ/mol
         -analytic -1.403e+2 -3.5263e-2 5.784e+3 5.7528e+1 9.0295e+1
 #       -Range:  0-300
 
 Thorianite
         ThO2 + 4 H+ = Th+4 + 2 H2O
         log_k 1.8624
-	-delta_H -114.296 kJ/mol # Calculated enthalpy of reaction Thorianite
-#	Enthalpy of formation:	-1226.4 kJ/mol
+          -delta_H -114.296 kJ/mol # Calculated enthalpy of reaction Thorianite
+#         Enthalpy of formation:        -1226.4 kJ/mol
         -analytic -1.4249e+1 -2.4645e-3 4.311e+3 -1.6605e-2 2.1598e+5
 #       -Range:  0-300
 
 Ti
        Ti + 2 H2O + O2 = Ti(OH)4
         log_k 149.2978
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Ti
-#	Enthalpy of formation:	0 kJ/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Ti
+#         Enthalpy of formation:        0 kJ/mol
 
 Ti2O3
        Ti2O3 + 4 H2O + 0.5 O2 = 2 Ti(OH)4
         log_k 42.9866
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Ti2O3
-#	Enthalpy of formation:	-1520.78 kJ/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Ti2O3
+#         Enthalpy of formation:        -1520.78 kJ/mol
 
 Ti3O5
        Ti3O5 + 6 H2O + 0.5 O2 = 3 Ti(OH)4
         log_k 34.6557
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Ti3O5
-#	Enthalpy of formation:	-2459.24 kJ/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Ti3O5
+#         Enthalpy of formation:        -2459.24 kJ/mol
 
 TiB2
        TiB2 + 5 H2O + 2.5 O2 = Ti(OH)4 + 2 B(OH)3
         log_k 312.4194
-	-delta_H 0 # Not possible to calculate enthalpy of reaction TiB2
-#	Enthalpy of formation:	-323.883 kJ/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction TiB2
+#         Enthalpy of formation:        -323.883 kJ/mol
 
 TiBr3
        TiBr3 + 3.5 H2O + 0.25 O2 = Ti(OH)4 + 3 Br- + 3 H+
         log_k 47.719
-	-delta_H 0 # Not possible to calculate enthalpy of reaction TiBr3
-#	Enthalpy of formation:	-548.378 kJ/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction TiBr3
+#         Enthalpy of formation:        -548.378 kJ/mol
 
 TiBr4
        TiBr4 + 4 H2O = Ti(OH)4 + 4 Br- + 4 H+
         log_k 32.9379
-	-delta_H 0 # Not possible to calculate enthalpy of reaction TiBr4
-#	Enthalpy of formation:	-616.822 kJ/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction TiBr4
+#         Enthalpy of formation:        -616.822 kJ/mol
 
 TiC
        TiC + 3 H2O + 2 O2 = H+ + HCO3- + Ti(OH)4
         log_k 181.8139
-	-delta_H 0 # Not possible to calculate enthalpy of reaction TiC
-#	Enthalpy of formation:	-184.346 kJ/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction TiC
+#         Enthalpy of formation:        -184.346 kJ/mol
 
 TiCl2
        TiCl2 + 3 H2O + 0.5 O2 = Ti(OH)4 + 2 Cl- + 2 H+
         log_k 70.9386
-	-delta_H 0 # Not possible to calculate enthalpy of reaction TiCl2
-#	Enthalpy of formation:	-514.012 kJ/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction TiCl2
+#         Enthalpy of formation:        -514.012 kJ/mol
 
 TiCl3
        TiCl3 + 3.5 H2O + 0.25 O2 = Ti(OH)4 + 3 Cl- + 3 H+
         log_k 39.3099
-	-delta_H 0 # Not possible to calculate enthalpy of reaction TiCl3
-#	Enthalpy of formation:	-720.775 kJ/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction TiCl3
+#         Enthalpy of formation:        -720.775 kJ/mol
 
 TiF4(am)
        TiF4 + 4 H2O = Ti(OH)4 + 4 F- + 4 H+
         log_k -12.4409
-	-delta_H 0 # Not possible to calculate enthalpy of reaction TiF4(am)
-#	Enthalpy of formation:	-1649.44 kJ/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction TiF4(am)
+#         Enthalpy of formation:        -1649.44 kJ/mol
 
 TiI4
        TiI4 + 4 H2O = Ti(OH)4 + 4 H+ + 4 I-
         log_k 34.5968
-	-delta_H 0 # Not possible to calculate enthalpy of reaction TiI4
-#	Enthalpy of formation:	-375.555 kJ/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction TiI4
+#         Enthalpy of formation:        -375.555 kJ/mol
 
 TiN
        TiN + 3.5 H2O + 0.25 O2 = NH3 + Ti(OH)4
         log_k 35.2344
-	-delta_H 0 # Not possible to calculate enthalpy of reaction TiN
-#	Enthalpy of formation:	-338.304 kJ/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction TiN
+#         Enthalpy of formation:        -338.304 kJ/mol
 
 TiO(alpha)
        TiO + 2 H2O + 0.5 O2 = Ti(OH)4
         log_k 61.1282
-	-delta_H 0 # Not possible to calculate enthalpy of reaction TiO(alpha)
-#	Enthalpy of formation:	-519.835 kJ/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction TiO(alpha)
+#         Enthalpy of formation:        -519.835 kJ/mol
 
 Tiemannite
         HgSe = Hg+2 + Se-2
         log_k -58.2188
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Tiemannite
-#	Enthalpy of formation:	-10.4 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Tiemannite
+#         Enthalpy of formation:        -10.4 kcal/mol
         -analytic -5.7618e+1 -1.3891e-2 -1.3223e+4 1.9351e+1 -2.0632e+2
 #       -Range:  0-300
 
 Titanite
         CaTiSiO5 + 2 H+ + H2O = Ca+2 + SiO2 + Ti(OH)4
         log_k 719.5839
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Titanite
-#	Enthalpy of formation:	0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Titanite
+#         Enthalpy of formation:        0 kcal/mol
 
 Tl
        Tl + H+ + 0.25 O2 = 0.5 H2O + Tl+
         log_k 27.1743
-	-delta_H -134.53 kJ/mol # Calculated enthalpy of reaction Tl
-#	Enthalpy of formation:	0 kJ/mol
+          -delta_H -134.53 kJ/mol # Calculated enthalpy of reaction Tl
+#         Enthalpy of formation:        0 kJ/mol
         -analytic -3.7066e+1 -7.8341e-3 9.4594e+3 1.4896e+1 -1.7904e+5
 #       -Range:  0-300
 
 Tm
        Tm + 3 H+ + 0.75 O2 = Tm+3 + 1.5 H2O
         log_k 181.7102
-	-delta_H -1124.66 kJ/mol # Calculated enthalpy of reaction Tm
-#	Enthalpy of formation:	0 kJ/mol
+          -delta_H -1124.66 kJ/mol # Calculated enthalpy of reaction Tm
+#         Enthalpy of formation:        0 kJ/mol
         -analytic -6.744e+1 -2.8476e-2 5.9332e+4 2.3715e+1 -5.9611e+3
 #       -Range:  0-300
 
 Tm(OH)3
        Tm(OH)3 + 3 H+ = Tm+3 + 3 H2O
         log_k 14.9852
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Tm(OH)3
-#	Enthalpy of formation:	0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Tm(OH)3
+#         Enthalpy of formation:        0 kcal/mol
 
 Tm(OH)3(am)
        Tm(OH)3 + 3 H+ = Tm+3 + 3 H2O
         log_k 17.2852
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Tm(OH)3(am)
-#	Enthalpy of formation:	0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Tm(OH)3(am)
+#         Enthalpy of formation:        0 kcal/mol
 
 Tm2(CO3)3
        Tm2(CO3)3 + 3 H+ = 2 Tm+3 + 3 HCO3-
         log_k -2.4136
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Tm2(CO3)3
-#	Enthalpy of formation:	0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Tm2(CO3)3
+#         Enthalpy of formation:        0 kcal/mol
 
 Tm2O3
        Tm2O3 + 6 H+ = 2 Tm+3 + 3 H2O
         log_k 44.7
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Tm2O3
-#	Enthalpy of formation:	0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Tm2O3
+#         Enthalpy of formation:        0 kcal/mol
 
 TmF3:.5H2O
        TmF3:.5H2O = 0.5 H2O + Tm+3 + 3 F-
         log_k -16.2
-	-delta_H 0 # Not possible to calculate enthalpy of reaction TmF3:.5H2O
-#	Enthalpy of formation:	0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction TmF3:.5H2O
+#         Enthalpy of formation:        0 kcal/mol
 
 TmPO4:10H2O
        TmPO4:10H2O + H+ = HPO4-2 + Tm+3 + 10 H2O
         log_k -11.8782
-	-delta_H 0 # Not possible to calculate enthalpy of reaction TmPO4:10H2O
-#	Enthalpy of formation:	0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction TmPO4:10H2O
+#         Enthalpy of formation:        0 kcal/mol
 
 Tobermorite-11A
         Ca5Si6H11O22.5 + 10 H+ = 5 Ca+2 + 6 SiO2 + 10.5 H2O
         log_k 65.6121
-	-delta_H -286.861 kJ/mol # Calculated enthalpy of reaction Tobermorite-11A
-#	Enthalpy of formation:	-2556.42 kcal/mol
+          -delta_H -286.861 kJ/mol # Calculated enthalpy of reaction Tobermorite-11A
+#         Enthalpy of formation:        -2556.42 kcal/mol
         -analytic 7.9123e+1 3.915e-2 2.9429e+4 -3.9191e+1 -2.4122e+6
 #       -Range:  0-300
 
 Tobermorite-14A
         Ca5Si6H21O27.5 + 10 H+ = 5 Ca+2 + 6 SiO2 + 15.5 H2O
         log_k 63.8445
-	-delta_H -230.959 kJ/mol # Calculated enthalpy of reaction Tobermorite-14A
-#	Enthalpy of formation:	-2911.36 kcal/mol
+          -delta_H -230.959 kJ/mol # Calculated enthalpy of reaction Tobermorite-14A
+#         Enthalpy of formation:        -2911.36 kcal/mol
         -analytic -2.0789e+2 5.2472e-3 3.9698e+4 6.7797e+1 -2.7532e+6
 #       -Range:  0-300
 
 Tobermorite-9A
         Ca5Si6H6O20 + 10 H+ = 5 Ca+2 + 6 SiO2 + 8 H2O
         log_k 69.0798
-	-delta_H -329.557 kJ/mol # Calculated enthalpy of reaction Tobermorite-9A
-#	Enthalpy of formation:	-2375.42 kcal/mol
+          -delta_H -329.557 kJ/mol # Calculated enthalpy of reaction Tobermorite-9A
+#         Enthalpy of formation:        -2375.42 kcal/mol
         -analytic -6.3384e+1 1.1722e-2 3.8954e+4 1.2268e+1 -2.8681e+6
 #       -Range:  0-300
 
 Todorokite
         Mn7O12:3H2O + 16 H+ = MnO4-2 + 6 Mn+3 + 11 H2O
         log_k -45.8241
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Todorokite
-#	Enthalpy of formation:	0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Todorokite
+#         Enthalpy of formation:        0 kcal/mol
 
 Torbernite
         Cu(UO2)2(PO4)2 + 2 H+ = Cu+2 + 2 HPO4-2 + 2 UO2+2
         log_k -20.3225
-	-delta_H -97.4022 kJ/mol # Calculated enthalpy of reaction Torbernite
-#	Enthalpy of formation:	-1065.74 kcal/mol
+          -delta_H -97.4022 kJ/mol # Calculated enthalpy of reaction Torbernite
+#         Enthalpy of formation:        -1065.74 kcal/mol
         -analytic -6.7128e+1 -4.5878e-2 3.5071e+3 1.9682e+1 5.9579e+1
 #       -Range:  0-200
 
 Tremolite
         Ca2Mg5Si8O22(OH)2 + 14 H+ = 2 Ca+2 + 5 Mg+2 + 8 H2O + 8 SiO2
         log_k 61.2367
-	-delta_H -406.404 kJ/mol # Calculated enthalpy of reaction Tremolite
-#	Enthalpy of formation:	-2944.04 kcal/mol
+          -delta_H -406.404 kJ/mol # Calculated enthalpy of reaction Tremolite
+#         Enthalpy of formation:        -2944.04 kcal/mol
         -analytic 8.5291e+1 4.6337e-2 3.9465e+4 -5.4414e+1 -3.1913e+6
 #       -Range:  0-300
 
 Trevorite
         NiFe2O4 + 8 H+ = Ni+2 + 2 Fe+3 + 4 H2O
         log_k 9.7876
-	-delta_H -215.338 kJ/mol # Calculated enthalpy of reaction Trevorite
-#	Enthalpy of formation:	-1081.15 kJ/mol
+          -delta_H -215.338 kJ/mol # Calculated enthalpy of reaction Trevorite
+#         Enthalpy of formation:        -1081.15 kJ/mol
         -analytic -1.4322e+2 -2.9429e-2 1.4518e+4 4.5698e+1 2.4658e+2
 #       -Range:  0-200
 
 Tridymite
         SiO2 = SiO2
         log_k -3.8278
-	-delta_H 31.3664 kJ/mol # Calculated enthalpy of reaction Tridymite
-#	Enthalpy of formation:	-909.065 kJ/mol
+          -delta_H 31.3664 kJ/mol # Calculated enthalpy of reaction Tridymite
+#         Enthalpy of formation:        -909.065 kJ/mol
         -analytic 3.1594e+2 6.9315e-2 -1.1358e+4 -1.2219e+2 -1.9299e+2
 #       -Range:  0-200
 
 Troilite
         FeS + H+ = Fe+2 + HS-
         log_k -3.8184
-	-delta_H -7.3296 kJ/mol # Calculated enthalpy of reaction Troilite
-#	Enthalpy of formation:	-101.036 kJ/mol
+          -delta_H -7.3296 kJ/mol # Calculated enthalpy of reaction Troilite
+#         Enthalpy of formation:        -101.036 kJ/mol
         -analytic -1.6146e+2 -5.317e-2 4.0461e+3 6.462e+1 6.3183e+1
 #       -Range:  0-300
 
 Trona-K
         K2NaH(CO3)2:2H2O + H+ = Na+ + 2 H2O + 2 HCO3- + 2 K+
         log_k 11.5891
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Trona-K
-#	Enthalpy of formation:	0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Trona-K
+#         Enthalpy of formation:        0 kcal/mol
 
 Tsumebite
         Pb2Cu(PO4)(OH)3:3H2O + 4 H+ = Cu+2 + HPO4-2 + 2 Pb+2 + 6 H2O
         log_k 2.5318
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Tsumebite
-#	Enthalpy of formation:	0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Tsumebite
+#         Enthalpy of formation:        0 kcal/mol
 
 Tyuyamunite
         Ca(UO2)2(VO4)2 = Ca+2 + 2 UO2+2 + 2 VO4-3
         log_k -53.3757
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Tyuyamunite
-#	Enthalpy of formation:	-1164.52 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Tyuyamunite
+#         Enthalpy of formation:        -1164.52 kcal/mol
 
 U
        U + 2 H+ + 1.5 O2 = H2O + UO2+2
         log_k 212.78
-	-delta_H -1286.64 kJ/mol # Calculated enthalpy of reaction U
-#	Enthalpy of formation:	0 kJ/mol
+          -delta_H -1286.64 kJ/mol # Calculated enthalpy of reaction U
+#         Enthalpy of formation:        0 kJ/mol
         -analytic -2.4912e+2 -4.7104e-2 8.1115e+4 8.7008e+1 -1.0158e+6
 #       -Range:  0-300
 
 U(CO3)2
        U(CO3)2 + 2 H+ = U+4 + 2 HCO3-
         log_k 7.5227
-	-delta_H -170.691 kJ/mol # Calculated enthalpy of reaction U(CO3)2
-#	Enthalpy of formation:	-1800.38 kJ/mol
+          -delta_H -170.691 kJ/mol # Calculated enthalpy of reaction U(CO3)2
+#         Enthalpy of formation:        -1800.38 kJ/mol
         -analytic -8.5952e+1 -2.5086e-2 1.0177e+4 2.7002e+1 1.7285e+2
 #       -Range:  0-200
 
 U(HPO4)2:4H2O
        U(HPO4)2:4H2O = U+4 + 2 HPO4-2 + 4 H2O
         log_k -32.865
-	-delta_H 16.1008 kJ/mol # Calculated enthalpy of reaction U(HPO4)2:4H2O
-#	Enthalpy of formation:	-4334.82 kJ/mol
+          -delta_H 16.1008 kJ/mol # Calculated enthalpy of reaction U(HPO4)2:4H2O
+#         Enthalpy of formation:        -4334.82 kJ/mol
         -analytic -3.8694e+2 -1.3874e-1 6.4882e+3 1.5099e+2 1.0136e+2
 #       -Range:  0-300
 
 U(OH)2SO4
        U(OH)2SO4 + 2 H+ = SO4-2 + U+4 + 2 H2O
         log_k -3.0731
-	-delta_H 0 # Not possible to calculate enthalpy of reaction U(OH)2SO4
-#	Enthalpy of formation:	0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction U(OH)2SO4
+#         Enthalpy of formation:        0 kcal/mol
 
 U(SO3)2
        U(SO3)2 = U+4 + 2 SO3-2
         log_k -36.7499
-	-delta_H 20.7008 kJ/mol # Calculated enthalpy of reaction U(SO3)2
-#	Enthalpy of formation:	-1883 kJ/mol
+          -delta_H 20.7008 kJ/mol # Calculated enthalpy of reaction U(SO3)2
+#         Enthalpy of formation:        -1883 kJ/mol
         -analytic 5.8113e+1 -2.9981e-2 -7.0503e+3 -2.5175e+1 -1.1974e+2
 #       -Range:  0-200
 
 U(SO4)2
        U(SO4)2 = U+4 + 2 SO4-2
         log_k -11.5178
-	-delta_H -100.803 kJ/mol # Calculated enthalpy of reaction U(SO4)2
-#	Enthalpy of formation:	-2309.6 kJ/mol
+          -delta_H -100.803 kJ/mol # Calculated enthalpy of reaction U(SO4)2
+#         Enthalpy of formation:        -2309.6 kJ/mol
         -analytic 3.2215e+1 -2.8662e-2 7.1066e+2 -1.519e+1 1.2057e+1
 #       -Range:  0-200
 
 U(SO4)2:4H2O
        U(SO4)2:4H2O = U+4 + 2 SO4-2 + 4 H2O
         log_k -11.5287
-	-delta_H -70.5565 kJ/mol # Calculated enthalpy of reaction U(SO4)2:4H2O
-#	Enthalpy of formation:	-3483.2 kJ/mol
+          -delta_H -70.5565 kJ/mol # Calculated enthalpy of reaction U(SO4)2:4H2O
+#         Enthalpy of formation:        -3483.2 kJ/mol
         -analytic -6.9548e+1 -2.9094e-2 3.8763e+3 2.1692e+1 6.5849e+1
 #       -Range:  0-200
 
 U(SO4)2:8H2O
        U(SO4)2:8H2O = U+4 + 2 SO4-2 + 8 H2O
         log_k -12.5558
-	-delta_H -34.5098 kJ/mol # Calculated enthalpy of reaction U(SO4)2:8H2O
-#	Enthalpy of formation:	-4662.6 kJ/mol
+          -delta_H -34.5098 kJ/mol # Calculated enthalpy of reaction U(SO4)2:8H2O
+#         Enthalpy of formation:        -4662.6 kJ/mol
         -analytic -1.7141e+2 -2.9548e-2 6.7423e+3 5.8614e+1 1.1455e+2
 #       -Range:  0-200
 
 U2C3
        U2C3 + 4.5 O2 + 3 H+ = 2 U+3 + 3 HCO3-
         log_k 455.3078
-	-delta_H -2810.1 kJ/mol # Calculated enthalpy of reaction U2C3
-#	Enthalpy of formation:	-183.3 kJ/mol
+          -delta_H -2810.1 kJ/mol # Calculated enthalpy of reaction U2C3
+#         Enthalpy of formation:        -183.3 kJ/mol
         -analytic -3.834e+2 -1.5374e-1 1.5922e+5 1.4643e+2 -1.0584e+6
 #       -Range:  0-300
 
 U2F9
        U2F9 + 2 H2O = U+4 + UO2+ + 4 H+ + 9 F-
         log_k -45.5022
-	-delta_H -46.8557 kJ/mol # Calculated enthalpy of reaction U2F9
-#	Enthalpy of formation:	-4015.92 kJ/mol
+          -delta_H -46.8557 kJ/mol # Calculated enthalpy of reaction U2F9
+#         Enthalpy of formation:        -4015.92 kJ/mol
         -analytic -8.8191e+2 -3.0477e-1 2.0493e+4 3.469e+2 3.2003e+2
 #       -Range:  0-300
 
 U2O2Cl5
        U2O2Cl5 = U+4 + UO2+ + 5 Cl-
         log_k 19.2752
-	-delta_H -254.325 kJ/mol # Calculated enthalpy of reaction U2O2Cl5
-#	Enthalpy of formation:	-2197.4 kJ/mol
+          -delta_H -254.325 kJ/mol # Calculated enthalpy of reaction U2O2Cl5
+#         Enthalpy of formation:        -2197.4 kJ/mol
         -analytic -4.3945e+2 -1.6239e-1 2.1694e+4 1.7551e+2 3.3865e+2
 #       -Range:  0-300
 
 U2O3F6
        U2O3F6 + H2O = 2 H+ + 2 UO2+2 + 6 F-
         log_k -2.5066
-	-delta_H -185.047 kJ/mol # Calculated enthalpy of reaction U2O3F6
-#	Enthalpy of formation:	-3579.2 kJ/mol
+          -delta_H -185.047 kJ/mol # Calculated enthalpy of reaction U2O3F6
+#         Enthalpy of formation:        -3579.2 kJ/mol
         -analytic -3.2332e+1 -5.9519e-2 5.7857e+3 1.1372e+1 9.826e+1
 #       -Range:  0-200
 
 U2S3
        U2S3 + 3 H+ = 2 U+3 + 3 HS-
         log_k 6.5279
-	-delta_H -147.525 kJ/mol # Calculated enthalpy of reaction U2S3
-#	Enthalpy of formation:	-879 kJ/mol
+          -delta_H -147.525 kJ/mol # Calculated enthalpy of reaction U2S3
+#         Enthalpy of formation:        -879 kJ/mol
         -analytic -3.0494e+2 -1.0983e-1 1.3647e+4 1.2059e+2 2.1304e+2
 #       -Range:  0-300
 
 U2Se3
        U2Se3 + 4.5 O2 = 2 U+3 + 3 SeO3-2
         log_k 248.0372
-	-delta_H -1740.18 kJ/mol # Calculated enthalpy of reaction U2Se3
-#	Enthalpy of formation:	-711 kJ/mol
+          -delta_H -1740.18 kJ/mol # Calculated enthalpy of reaction U2Se3
+#         Enthalpy of formation:        -711 kJ/mol
         -analytic 4.9999e+2 -1.6488e-2 6.4991e+4 -1.8795e+2 1.1035e+3
 #       -Range:  0-200
 
 U3As4
        U3As4 + 5.25 O2 + 5 H+ + 1.5 H2O = 3 U+3 + 4 H2AsO3-
         log_k 487.6802
-	-delta_H -3114.02 kJ/mol # Calculated enthalpy of reaction U3As4
-#	Enthalpy of formation:	-720 kJ/mol
+          -delta_H -3114.02 kJ/mol # Calculated enthalpy of reaction U3As4
+#         Enthalpy of formation:        -720 kJ/mol
         -analytic -9.0215e+2 -2.5804e-1 1.9974e+5 3.3331e+2 -2.4911e+6
 #       -Range:  0-300
 
 U3O5F8
        U3O5F8 + H2O = 2 H+ + 3 UO2+2 + 8 F-
         log_k -2.7436
-	-delta_H -260.992 kJ/mol # Calculated enthalpy of reaction U3O5F8
-#	Enthalpy of formation:	-5192.95 kJ/mol
+          -delta_H -260.992 kJ/mol # Calculated enthalpy of reaction U3O5F8
+#         Enthalpy of formation:        -5192.95 kJ/mol
         -analytic -7.7653e+2 -2.7294e-1 2.918e+4 3.0599e+2 4.5556e+2
 #       -Range:  0-300
 
 U3P4
        U3P4 + 7.25 O2 + 1.5 H2O + H+ = 3 U+3 + 4 HPO4-2
         log_k 827.5586
-	-delta_H -5275.9 kJ/mol # Calculated enthalpy of reaction U3P4
-#	Enthalpy of formation:	-843 kJ/mol
+          -delta_H -5275.9 kJ/mol # Calculated enthalpy of reaction U3P4
+#         Enthalpy of formation:        -843 kJ/mol
         -analytic -2.7243e+3 -6.2927e-1 4.013e+5 1.0021e+3 -7.672e+6
 #       -Range:  0-300
 
 U3S5
        U3S5 + 5 H+ = U+4 + 2 U+3 + 5 HS-
         log_k -0.368
-	-delta_H -218.942 kJ/mol # Calculated enthalpy of reaction U3S5
-#	Enthalpy of formation:	-1431 kJ/mol
+          -delta_H -218.942 kJ/mol # Calculated enthalpy of reaction U3S5
+#         Enthalpy of formation:        -1431 kJ/mol
         -analytic -1.1011e+2 -6.7959e-2 1.0369e+4 3.8481e+1 1.7611e+2
 #       -Range:  0-200
 
 U3Sb4
        U3Sb4 + 9 H+ + 5.25 O2 + 1.5 H2O = 3 U+3 + 4 Sb(OH)3
         log_k 575.0349
-	-delta_H -3618.1 kJ/mol # Calculated enthalpy of reaction U3Sb4
-#	Enthalpy of formation:	-451.9 kJ/mol
+          -delta_H -3618.1 kJ/mol # Calculated enthalpy of reaction U3Sb4
+#         Enthalpy of formation:        -451.9 kJ/mol
 
 U3Se4
        U3Se4 + 6.25 O2 + H+ = 0.5 H2O + 3 U+3 + 4 SeO3-2
         log_k 375.2823
-	-delta_H -2588.16 kJ/mol # Calculated enthalpy of reaction U3Se4
-#	Enthalpy of formation:	-983 kJ/mol
+          -delta_H -2588.16 kJ/mol # Calculated enthalpy of reaction U3Se4
+#         Enthalpy of formation:        -983 kJ/mol
         -analytic 6.7219e+2 -2.2708e-2 1.0025e+5 -2.5317e+2 1.7021e+3
 #       -Range:  0-200
 
 U3Se5
        U3Se5 + 7.25 O2 + 0.5 H2O = H+ + 3 U+3 + 5 SeO3-2
         log_k 376.5747
-	-delta_H -2652.38 kJ/mol # Calculated enthalpy of reaction U3Se5
-#	Enthalpy of formation:	-1130 kJ/mol
+          -delta_H -2652.38 kJ/mol # Calculated enthalpy of reaction U3Se5
+#         Enthalpy of formation:        -1130 kJ/mol
         -analytic 8.3306e+2 -2.6526e-2 9.5737e+4 -3.1109e+2 1.6255e+3
 #       -Range:  0-200
 
 U4F17
        U4F17 + 2 H2O = UO2+ + 3 U+4 + 4 H+ + 17 F-
         log_k -104.7657
-	-delta_H -78.2955 kJ/mol # Calculated enthalpy of reaction U4F17
-#	Enthalpy of formation:	-7849.66 kJ/mol
+          -delta_H -78.2955 kJ/mol # Calculated enthalpy of reaction U4F17
+#         Enthalpy of formation:        -7849.66 kJ/mol
         -analytic -1.7466e+3 -5.9186e-1 4.0017e+4 6.8046e+2 6.2494e+2
 #       -Range:  0-300
 
 U5O12Cl
        U5O12Cl + 4 H+ = Cl- + 2 H2O + 5 UO2+
         log_k -18.7797
-	-delta_H -9.99133 kJ/mol # Calculated enthalpy of reaction U5O12Cl
-#	Enthalpy of formation:	-5854.4 kJ/mol
+          -delta_H -9.99133 kJ/mol # Calculated enthalpy of reaction U5O12Cl
+#         Enthalpy of formation:        -5854.4 kJ/mol
         -analytic -7.3802e+1 2.918e-2 4.6804e+3 1.2371e+1 7.9503e+1
 #       -Range:  0-200
 
 UAs
        UAs + 2 H+ + 1.5 O2 = H2AsO3- + U+3
         log_k 149.0053
-	-delta_H -951.394 kJ/mol # Calculated enthalpy of reaction UAs
-#	Enthalpy of formation:	-234.3 kJ/mol
+          -delta_H -951.394 kJ/mol # Calculated enthalpy of reaction UAs
+#         Enthalpy of formation:        -234.3 kJ/mol
         -analytic -5.0217e+1 -4.2992e-2 4.848e+4 1.9964e+1 7.565e+2
 #       -Range:  0-300
 
 UAs2
        UAs2 + 2.25 O2 + 1.5 H2O + H+ = U+3 + 2 H2AsO3-
         log_k 189.1058
-	-delta_H -1210.63 kJ/mol # Calculated enthalpy of reaction UAs2
-#	Enthalpy of formation:	-252 kJ/mol
+          -delta_H -1210.63 kJ/mol # Calculated enthalpy of reaction UAs2
+#         Enthalpy of formation:        -252 kJ/mol
         -analytic -8.7361e+1 -7.5252e-2 6.1445e+4 3.7485e+1 9.5881e+2
 #       -Range:  0-300
 
 UBr2Cl
        UBr2Cl = Cl- + U+3 + 2 Br-
         log_k 17.7796
-	-delta_H -148.586 kJ/mol # Calculated enthalpy of reaction UBr2Cl
-#	Enthalpy of formation:	-750.6 kJ/mol
+          -delta_H -148.586 kJ/mol # Calculated enthalpy of reaction UBr2Cl
+#         Enthalpy of formation:        -750.6 kJ/mol
         -analytic 3.0364e+0 -3.2187e-2 5.2314e+3 2.7418e+0 8.8836e+1
 #       -Range:  0-200
 
 UBr2Cl2
        UBr2Cl2 = U+4 + 2 Br- + 2 Cl-
         log_k 26.2185
-	-delta_H -260.466 kJ/mol # Calculated enthalpy of reaction UBr2Cl2
-#	Enthalpy of formation:	-907.9 kJ/mol
+          -delta_H -260.466 kJ/mol # Calculated enthalpy of reaction UBr2Cl2
+#         Enthalpy of formation:        -907.9 kJ/mol
         -analytic 3.8089e+0 -3.8781e-2 1.0125e+4 0e+0 0e+0
 #       -Range:  0-200
 
 UBr3
        UBr3 = U+3 + 3 Br-
         log_k 20.2249
-	-delta_H -154.91 kJ/mol # Calculated enthalpy of reaction UBr3
-#	Enthalpy of formation:	-698.7 kJ/mol
+          -delta_H -154.91 kJ/mol # Calculated enthalpy of reaction UBr3
+#         Enthalpy of formation:        -698.7 kJ/mol
         -analytic -2.4366e+2 -9.8651e-2 1.2538e+4 1.0151e+2 1.9572e+2
 #       -Range:  0-300
 
 UBr3Cl
        UBr3Cl = Cl- + U+4 + 3 Br-
         log_k 29.1178
-	-delta_H -270.49 kJ/mol # Calculated enthalpy of reaction UBr3Cl
-#	Enthalpy of formation:	-852.3 kJ/mol
+          -delta_H -270.49 kJ/mol # Calculated enthalpy of reaction UBr3Cl
+#         Enthalpy of formation:        -852.3 kJ/mol
         -analytic 1.1204e+1 -3.7109e-2 1.0473e+4 -2.4905e+0 1.7784e+2
 #       -Range:  0-200
 
 UBr4
        UBr4 = U+4 + 4 Br-
         log_k 31.2904
-	-delta_H -275.113 kJ/mol # Calculated enthalpy of reaction UBr4
-#	Enthalpy of formation:	-802.1 kJ/mol
+          -delta_H -275.113 kJ/mol # Calculated enthalpy of reaction UBr4
+#         Enthalpy of formation:        -802.1 kJ/mol
         -analytic -3.38e+2 -1.294e-1 2.0674e+4 1.3678e+2 3.227e+2
 #       -Range:  0-300
 
 UBr5
        UBr5 + 2 H2O = UO2+ + 4 H+ + 5 Br-
         log_k 41.6312
-	-delta_H -250.567 kJ/mol # Calculated enthalpy of reaction UBr5
-#	Enthalpy of formation:	-810.4 kJ/mol
+          -delta_H -250.567 kJ/mol # Calculated enthalpy of reaction UBr5
+#         Enthalpy of formation:        -810.4 kJ/mol
         -analytic -3.2773e+2 -1.4356e-1 1.8709e+4 1.4117e+2 2.9204e+2
 #       -Range:  0-300
 
 UBrCl2
        UBrCl2 = Br- + U+3 + 2 Cl-
         log_k 14.5048
-	-delta_H -132.663 kJ/mol # Calculated enthalpy of reaction UBrCl2
-#	Enthalpy of formation:	-812.1 kJ/mol
+          -delta_H -132.663 kJ/mol # Calculated enthalpy of reaction UBrCl2
+#         Enthalpy of formation:        -812.1 kJ/mol
         -analytic -5.3713e+0 -3.4256e-2 4.6251e+3 5.8875e+0 7.8542e+1
 #       -Range:  0-200
 
 UBrCl3
        UBrCl3 = Br- + U+4 + 3 Cl-
         log_k 23.5258
-	-delta_H -246.642 kJ/mol # Calculated enthalpy of reaction UBrCl3
-#	Enthalpy of formation:	-967.3 kJ/mol
+          -delta_H -246.642 kJ/mol # Calculated enthalpy of reaction UBrCl3
+#         Enthalpy of formation:        -967.3 kJ/mol
         -analytic -5.6867e+0 -4.1166e-2 9.6664e+3 3.6579e+0 1.6415e+2
 #       -Range:  0-200
 
 UC
        UC + 2 H+ + 1.75 O2 = 0.5 H2O + HCO3- + U+3
         log_k 194.8241
-	-delta_H -1202.82 kJ/mol # Calculated enthalpy of reaction UC
-#	Enthalpy of formation:	-97.9 kJ/mol
+          -delta_H -1202.82 kJ/mol # Calculated enthalpy of reaction UC
+#         Enthalpy of formation:        -97.9 kJ/mol
         -analytic -4.6329e+1 -4.46e-2 6.1417e+4 1.9566e+1 9.5836e+2
 #       -Range:  0-300
 
 UC1.94(alpha)
        UC1.94 + 2.69 O2 + 1.06 H+ + 0.44 H2O = U+3 + 1.94 HCO3-
         log_k 257.1619
-	-delta_H -1583.84 kJ/mol # Calculated enthalpy of reaction UC1.94(alpha)
-#	Enthalpy of formation:	-85.324 kJ/mol
+          -delta_H -1583.84 kJ/mol # Calculated enthalpy of reaction UC1.94(alpha)
+#         Enthalpy of formation:        -85.324 kJ/mol
         -analytic -5.8194e+2 -1.461e-1 1.0917e+5 2.1638e+2 -1.6852e+6
 #       -Range:  0-300
 
 UCl2F2
        UCl2F2 = U+4 + 2 Cl- + 2 F-
         log_k -3.5085
-	-delta_H -130.055 kJ/mol # Calculated enthalpy of reaction UCl2F2
-#	Enthalpy of formation:	-1466 kJ/mol
+          -delta_H -130.055 kJ/mol # Calculated enthalpy of reaction UCl2F2
+#         Enthalpy of formation:        -1466 kJ/mol
         -analytic -3.9662e+2 -1.3879e-1 1.471e+4 1.5562e+2 2.2965e+2
 #       -Range:  0-300
 
 UCl2I2
        UCl2I2 = U+4 + 2 Cl- + 2 I-
         log_k 30.2962
-	-delta_H -270.364 kJ/mol # Calculated enthalpy of reaction UCl2I2
-#	Enthalpy of formation:	-768.8 kJ/mol
+          -delta_H -270.364 kJ/mol # Calculated enthalpy of reaction UCl2I2
+#         Enthalpy of formation:        -768.8 kJ/mol
         -analytic -1.2922e+1 -4.3178e-2 1.1219e+4 7.4562e+0 1.9052e+2
 #       -Range:  0-200
 
 UCl3
        UCl3 = U+3 + 3 Cl-
         log_k 13.0062
-	-delta_H -126.639 kJ/mol # Calculated enthalpy of reaction UCl3
-#	Enthalpy of formation:	-863.7 kJ/mol
+          -delta_H -126.639 kJ/mol # Calculated enthalpy of reaction UCl3
+#         Enthalpy of formation:        -863.7 kJ/mol
         -analytic -2.6388e+2 -1.0241e-1 1.1629e+4 1.0846e+2 1.8155e+2
 #       -Range:  0-300
 
 UCl3F
        UCl3F = F- + U+4 + 3 Cl-
         log_k 10.32
-	-delta_H -184.787 kJ/mol # Calculated enthalpy of reaction UCl3F
-#	Enthalpy of formation:	-1243 kJ/mol
+          -delta_H -184.787 kJ/mol # Calculated enthalpy of reaction UCl3F
+#         Enthalpy of formation:        -1243 kJ/mol
         -analytic -3.7971e+2 -1.3681e-1 1.7127e+4 1.5086e+2 2.6736e+2
 #       -Range:  0-300
 
 UCl3I
        UCl3I = I- + U+4 + 3 Cl-
         log_k 25.5388
-	-delta_H -251.041 kJ/mol # Calculated enthalpy of reaction UCl3I
-#	Enthalpy of formation:	-898.3 kJ/mol
+          -delta_H -251.041 kJ/mol # Calculated enthalpy of reaction UCl3I
+#         Enthalpy of formation:        -898.3 kJ/mol
         -analytic -1.3362e+1 -4.3214e-2 1.0167e+4 7.1426e+0 1.7265e+2
 #       -Range:  0-200
 
 UCl4
        UCl4 = U+4 + 4 Cl-
         log_k 21.9769
-	-delta_H -240.719 kJ/mol # Calculated enthalpy of reaction UCl4
-#	Enthalpy of formation:	-1018.8 kJ/mol
+          -delta_H -240.719 kJ/mol # Calculated enthalpy of reaction UCl4
+#         Enthalpy of formation:        -1018.8 kJ/mol
         -analytic -3.6881e+2 -1.3618e-1 1.9685e+4 1.4763e+2 3.0727e+2
 #       -Range:  0-300
 
 UCl5
        UCl5 + 2 H2O = UO2+ + 4 H+ + 5 Cl-
         log_k 37.3147
-	-delta_H -249.849 kJ/mol # Calculated enthalpy of reaction UCl5
-#	Enthalpy of formation:	-1039 kJ/mol
+          -delta_H -249.849 kJ/mol # Calculated enthalpy of reaction UCl5
+#         Enthalpy of formation:        -1039 kJ/mol
         -analytic -3.6392e+2 -1.5133e-1 1.9617e+4 1.5376e+2 3.0622e+2
 #       -Range:  0-300
 
 UCl6
        UCl6 + 2 H2O = UO2+2 + 4 H+ + 6 Cl-
         log_k 57.5888
-	-delta_H -383.301 kJ/mol # Calculated enthalpy of reaction UCl6
-#	Enthalpy of formation:	-1066.5 kJ/mol
+          -delta_H -383.301 kJ/mol # Calculated enthalpy of reaction UCl6
+#         Enthalpy of formation:        -1066.5 kJ/mol
         -analytic -4.5589e+2 -1.9203e-1 2.8029e+4 1.9262e+2 4.375e+2
 #       -Range:  0-300
 
 UClF3
        UClF3 = Cl- + U+4 + 3 F-
         log_k -17.5122
-	-delta_H -74.3225 kJ/mol # Calculated enthalpy of reaction UClF3
-#	Enthalpy of formation:	-1690 kJ/mol
+          -delta_H -74.3225 kJ/mol # Calculated enthalpy of reaction UClF3
+#         Enthalpy of formation:        -1690 kJ/mol
         -analytic -4.1346e+2 -1.4077e-1 1.2237e+4 1.6036e+2 1.9107e+2
 #       -Range:  0-300
 
 UClI3
        UClI3 = Cl- + U+4 + 3 I-
         log_k 35.2367
-	-delta_H -285.187 kJ/mol # Calculated enthalpy of reaction UClI3
-#	Enthalpy of formation:	-643.8 kJ/mol
+          -delta_H -285.187 kJ/mol # Calculated enthalpy of reaction UClI3
+#         Enthalpy of formation:        -643.8 kJ/mol
         -analytic -1.1799e+1 -4.3208e-2 1.2045e+4 7.8829e+0 2.0455e+2
 #       -Range:  0-200
 
 UF3
        UF3 = U+3 + 3 F-
         log_k -19.4125
-	-delta_H 6.2572 kJ/mol # Calculated enthalpy of reaction UF3
-#	Enthalpy of formation:	-1501.4 kJ/mol
+          -delta_H 6.2572 kJ/mol # Calculated enthalpy of reaction UF3
+#         Enthalpy of formation:        -1501.4 kJ/mol
         -analytic -3.153e+2 -1.0945e-1 6.1335e+3 1.2443e+2 9.5799e+1
 #       -Range:  0-300
 
 UF4
        UF4 = U+4 + 4 F-
         log_k -29.2004
-	-delta_H -18.3904 kJ/mol # Calculated enthalpy of reaction UF4
-#	Enthalpy of formation:	-1914.2 kJ/mol
+          -delta_H -18.3904 kJ/mol # Calculated enthalpy of reaction UF4
+#         Enthalpy of formation:        -1914.2 kJ/mol
         -analytic -4.2411e+2 -1.4147e-1 9.6621e+3 1.6352e+2 1.5089e+2
 #       -Range:  0-300
 
 UF4:2.5H2O
        UF4:2.5H2O = U+4 + 2.5 H2O + 4 F-
         log_k -33.3685
-	-delta_H 24.2888 kJ/mol # Calculated enthalpy of reaction UF4:2.5H2O
-#	Enthalpy of formation:	-2671.47 kJ/mol
+          -delta_H 24.2888 kJ/mol # Calculated enthalpy of reaction UF4:2.5H2O
+#         Enthalpy of formation:        -2671.47 kJ/mol
         -analytic -4.4218e+2 -1.4305e-1 8.2922e+3 1.7118e+2 1.2952e+2
 #       -Range:  0-300
 
 UF5(alpha)
        UF5 + 2 H2O = UO2+ + 4 H+ + 5 F-
         log_k -12.8376
-	-delta_H -54.8883 kJ/mol # Calculated enthalpy of reaction UF5(alpha)
-#	Enthalpy of formation:	-2075.3 kJ/mol
+          -delta_H -54.8883 kJ/mol # Calculated enthalpy of reaction UF5(alpha)
+#         Enthalpy of formation:        -2075.3 kJ/mol
         -analytic -4.5126e+2 -1.6121e-1 1.1997e+4 1.803e+2 1.8733e+2
 #       -Range:  0-300
 
 UF5(beta)
        UF5 + 2 H2O = UO2+ + 4 H+ + 5 F-
         log_k -13.1718
-	-delta_H -46.9883 kJ/mol # Calculated enthalpy of reaction UF5(beta)
-#	Enthalpy of formation:	-2083.2 kJ/mol
+          -delta_H -46.9883 kJ/mol # Calculated enthalpy of reaction UF5(beta)
+#         Enthalpy of formation:        -2083.2 kJ/mol
         -analytic -4.502e+2 -1.6121e-1 1.1584e+4 1.803e+2 1.8089e+2
 #       -Range:  0-300
 
 UF6
        UF6 + 2 H2O = UO2+2 + 4 H+ + 6 F-
         log_k 17.4292
-	-delta_H -261.709 kJ/mol # Calculated enthalpy of reaction UF6
-#	Enthalpy of formation:	-2197.7 kJ/mol
+          -delta_H -261.709 kJ/mol # Calculated enthalpy of reaction UF6
+#         Enthalpy of formation:        -2197.7 kJ/mol
         -analytic -5.8427e+2 -2.1223e-1 2.5296e+4 2.344e+2 3.9489e+2
 #       -Range:  0-300
 
 UH3(beta)
        UH3 + 3 H+ + 1.5 O2 = U+3 + 3 H2O
         log_k 199.7683
-	-delta_H -1201.43 kJ/mol # Calculated enthalpy of reaction UH3(beta)
-#	Enthalpy of formation:	-126.98 kJ/mol
+          -delta_H -1201.43 kJ/mol # Calculated enthalpy of reaction UH3(beta)
+#         Enthalpy of formation:        -126.98 kJ/mol
         -analytic 5.287e+1 4.2151e-3 6.0167e+4 -2.2701e+1 1.0217e+3
 #       -Range:  0-200
 
 UI3
        UI3 = U+3 + 3 I-
         log_k 29.0157
-	-delta_H -192.407 kJ/mol # Calculated enthalpy of reaction UI3
-#	Enthalpy of formation:	-467.4 kJ/mol
+          -delta_H -192.407 kJ/mol # Calculated enthalpy of reaction UI3
+#         Enthalpy of formation:        -467.4 kJ/mol
         -analytic -2.4505e+2 -9.9867e-2 1.4579e+4 1.0301e+2 2.2757e+2
 #       -Range:  0-300
 
 UI4
        UI4 = U+4 + 4 I-
         log_k 39.3102
-	-delta_H -300.01 kJ/mol # Calculated enthalpy of reaction UI4
-#	Enthalpy of formation:	-518.8 kJ/mol
+          -delta_H -300.01 kJ/mol # Calculated enthalpy of reaction UI4
+#         Enthalpy of formation:        -518.8 kJ/mol
         -analytic -3.4618e+2 -1.3227e-1 2.232e+4 1.4145e+2 3.4839e+2
 #       -Range:  0-300
 
 UN
        UN + 3 H+ = NH3 + U+3
         log_k 41.713
-	-delta_H -280.437 kJ/mol # Calculated enthalpy of reaction UN
-#	Enthalpy of formation:	-290 kJ/mol
+          -delta_H -280.437 kJ/mol # Calculated enthalpy of reaction UN
+#         Enthalpy of formation:        -290 kJ/mol
         -analytic -1.6393e+2 -1.1679e-3 2.8845e+3 6.5637e+1 3.0122e+6
 #       -Range:  0-300
 
 UN1.59(alpha)
        UN1.59 + 1.885 H2O + H+ + 0.0575 O2 = UO2+ + 1.59 NH3
         log_k 38.393
-	-delta_H -235.75 kJ/mol # Calculated enthalpy of reaction UN1.59(alpha)
-#	Enthalpy of formation:	-379.2 kJ/mol
+          -delta_H -235.75 kJ/mol # Calculated enthalpy of reaction UN1.59(alpha)
+#         Enthalpy of formation:        -379.2 kJ/mol
         -analytic 1.8304e+1 1.1109e-2 1.2064e+4 -9.5741e+0 2.0485e+2
 #       -Range:  0-200
 
 UN1.73(alpha)
        UN1.73 + 2.095 H2O + H+ = 0.0475 O2 + UO2+ + 1.73 NH3
         log_k 27.2932
-	-delta_H -169.085 kJ/mol # Calculated enthalpy of reaction UN1.73(alpha)
-#	Enthalpy of formation:	-398.5 kJ/mol
+          -delta_H -169.085 kJ/mol # Calculated enthalpy of reaction UN1.73(alpha)
+#         Enthalpy of formation:        -398.5 kJ/mol
         -analytic 1.0012e+1 1.0398e-2 8.9348e+3 -6.3817e+0 1.5172e+2
 #       -Range:  0-200
 
 UO2(AsO3)2
        UO2(AsO3)2 + 2 H2O = UO2+2 + 2 H2AsO4-
         log_k 6.9377
-	-delta_H -109.843 kJ/mol # Calculated enthalpy of reaction UO2(AsO3)2
-#	Enthalpy of formation:	-2156.6 kJ/mol
+          -delta_H -109.843 kJ/mol # Calculated enthalpy of reaction UO2(AsO3)2
+#         Enthalpy of formation:        -2156.6 kJ/mol
         -analytic -1.605e+2 -6.6472e-2 8.2129e+3 6.4533e+1 1.282e+2
 #       -Range:  0-300
 
 UO2(IO3)2
        UO2(IO3)2 = UO2+2 + 2 IO3-
         log_k -7.2871
-	-delta_H -0.3862 kJ/mol # Calculated enthalpy of reaction UO2(IO3)2
-#	Enthalpy of formation:	-1461.28 kJ/mol
+          -delta_H -0.3862 kJ/mol # Calculated enthalpy of reaction UO2(IO3)2
+#         Enthalpy of formation:        -1461.28 kJ/mol
         -analytic -2.7047e+1 -1.4267e-2 -1.5055e+1 9.7226e+0 -2.464e-1
 #       -Range:  0-200
 
 UO2(NO3)2
        UO2(NO3)2 = UO2+2 + 2 NO3-
         log_k 11.9598
-	-delta_H -81.6219 kJ/mol # Calculated enthalpy of reaction UO2(NO3)2
-#	Enthalpy of formation:	-1351 kJ/mol
+          -delta_H -81.6219 kJ/mol # Calculated enthalpy of reaction UO2(NO3)2
+#         Enthalpy of formation:        -1351 kJ/mol
         -analytic -1.2216e+1 -1.1261e-2 3.9895e+3 5.7166e+0 6.7751e+1
 #       -Range:  0-200
 
 UO2(NO3)2:2H2O
        UO2(NO3)2:2H2O = UO2+2 + 2 H2O + 2 NO3-
         log_k 4.9446
-	-delta_H -25.5995 kJ/mol # Calculated enthalpy of reaction UO2(NO3)2:2H2O
-#	Enthalpy of formation:	-1978.7 kJ/mol
+          -delta_H -25.5995 kJ/mol # Calculated enthalpy of reaction UO2(NO3)2:2H2O
+#         Enthalpy of formation:        -1978.7 kJ/mol
         -analytic -1.3989e+2 -5.213e-2 4.3758e+3 5.8868e+1 6.8322e+1
 #       -Range:  0-300
 
 UO2(NO3)2:3H2O
        UO2(NO3)2:3H2O = UO2+2 + 2 NO3- + 3 H2O
         log_k 3.7161
-	-delta_H -9.73686 kJ/mol # Calculated enthalpy of reaction UO2(NO3)2:3H2O
-#	Enthalpy of formation:	-2280.4 kJ/mol
+          -delta_H -9.73686 kJ/mol # Calculated enthalpy of reaction UO2(NO3)2:3H2O
+#         Enthalpy of formation:        -2280.4 kJ/mol
         -analytic -1.5037e+2 -5.2234e-2 4.0783e+3 6.3024e+1 6.3682e+1
 #       -Range:  0-300
 
 UO2(NO3)2:6H2O
        UO2(NO3)2:6H2O = UO2+2 + 2 NO3- + 6 H2O
         log_k 2.3189
-	-delta_H 19.8482 kJ/mol # Calculated enthalpy of reaction UO2(NO3)2:6H2O
-#	Enthalpy of formation:	-3167.5 kJ/mol
+          -delta_H 19.8482 kJ/mol # Calculated enthalpy of reaction UO2(NO3)2:6H2O
+#         Enthalpy of formation:        -3167.5 kJ/mol
         -analytic -1.4019e+2 -4.3682e-2 2.7842e+3 5.907e+1 4.3486e+1
 #       -Range:  0-300
 
 UO2(NO3)2:H2O
        UO2(NO3)2:H2O = H2O + UO2+2 + 2 NO3-
         log_k 8.5103
-	-delta_H -54.4602 kJ/mol # Calculated enthalpy of reaction UO2(NO3)2:H2O
-#	Enthalpy of formation:	-1664 kJ/mol
+          -delta_H -54.4602 kJ/mol # Calculated enthalpy of reaction UO2(NO3)2:H2O
+#         Enthalpy of formation:        -1664 kJ/mol
         -analytic -3.7575e+1 -1.1342e-2 3.7548e+3 1.4899e+1 6.3776e+1
 #       -Range:  0-200
 
 UO2(OH)2(beta)
        UO2(OH)2 + 2 H+ = UO2+2 + 2 H2O
         log_k 4.9457
-	-delta_H -56.8767 kJ/mol # Calculated enthalpy of reaction UO2(OH)2(beta)
-#	Enthalpy of formation:	-1533.8 kJ/mol
+          -delta_H -56.8767 kJ/mol # Calculated enthalpy of reaction UO2(OH)2(beta)
+#         Enthalpy of formation:        -1533.8 kJ/mol
         -analytic -1.7478e+1 -1.6806e-3 3.4226e+3 4.626e+0 5.3412e+1
 #       -Range:  0-300
 
 UO2(PO3)2
        UO2(PO3)2 + 2 H2O = UO2+2 + 2 H+ + 2 HPO4-2
         log_k -16.2805
-	-delta_H -58.4873 kJ/mol # Calculated enthalpy of reaction UO2(PO3)2
-#	Enthalpy of formation:	-2973 kJ/mol
+          -delta_H -58.4873 kJ/mol # Calculated enthalpy of reaction UO2(PO3)2
+#         Enthalpy of formation:        -2973 kJ/mol
         -analytic -3.2995e+2 -1.3747e-1 8.0652e+3 1.3237e+2 1.2595e+2
 #       -Range:  0-300
 
 UO2(am)
        UO2 + 4 H+ = U+4 + 2 H2O
         log_k 0.1091
-	-delta_H 0 # Not possible to calculate enthalpy of reaction UO2(am)
-#	Enthalpy of formation:	0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction UO2(am)
+#         Enthalpy of formation:        0 kcal/mol
 
 UO2.25
        UO2.25 + 2.5 H+ = 0.5 U+4 + 0.5 UO2+ + 1.25 H2O
         log_k -4.8193
-	-delta_H -37.1614 kJ/mol # Calculated enthalpy of reaction UO2.25
-#	Enthalpy of formation:	-1128.3 kJ/mol
+          -delta_H -37.1614 kJ/mol # Calculated enthalpy of reaction UO2.25
+#         Enthalpy of formation:        -1128.3 kJ/mol
         -analytic -1.9073e+2 -4.1793e-2 7.3391e+3 7.0213e+1 1.1457e+2
 #       -Range:  0-300
 
 UO2.25(beta)
        UO2.25 + 2.5 H+ = 0.5 U+4 + 0.5 UO2+ + 1.25 H2O
         log_k -4.7593
-	-delta_H -38.0614 kJ/mol # Calculated enthalpy of reaction UO2.25(beta)
-#	Enthalpy of formation:	-1127.4 kJ/mol
+          -delta_H -38.0614 kJ/mol # Calculated enthalpy of reaction UO2.25(beta)
+#         Enthalpy of formation:        -1127.4 kJ/mol
         -analytic -3.6654e+1 -2.4013e-3 2.9632e+3 9.1625e+0 4.6249e+1
 #       -Range:  0-300
 
@@ -17094,8 +17094,8 @@ UO2.3333(beta)
 #       UO2.3333 +8.0000 H+  =  + 0.3333 O2 + 2.0000 U++++ + 4.0000 H2O
        (UO2.3333)2 + 8 H+ = 0.3333 O2 + 2 U+4 + 4 H2O
         log_k -27.7177
-	-delta_H -1187.8 kJ/mol # Calculated enthalpy of reaction UO2.3333(beta)
-#	Enthalpy of formation:	-1142 kJ/mol
+          -delta_H -1187.8 kJ/mol # Calculated enthalpy of reaction UO2.3333(beta)
+#         Enthalpy of formation:        -1142 kJ/mol
         -analytic -7.479e+0 -6.8382e-4 -2.7277e+3 -7.2107e+0 6.1873e+5
 #       -Range:  0-300
 
@@ -17103,1055 +17103,1055 @@ UO2.6667
 #       UO2.6667 +8.0000 H+  =  + 0.6667 O2 + 2.0000 U++++ + 4.0000 H2O
        (UO2.6667)2 + 8 H+ = 0.6667 O2 + 2 U+4 + 4 H2O
         log_k -43.6051
-	-delta_H -1142.24 kJ/mol # Calculated enthalpy of reaction UO2.6667
-#	Enthalpy of formation:	-1191.6 kJ/mol
+          -delta_H -1142.24 kJ/mol # Calculated enthalpy of reaction UO2.6667
+#         Enthalpy of formation:        -1191.6 kJ/mol
         -analytic 1.2095e+2 2.0118e-2 -1.4968e+4 -5.3552e+1 1.0813e+6
 #       -Range:  0-300
 
 UO2Br2
        UO2Br2 = UO2+2 + 2 Br-
         log_k 16.5103
-	-delta_H -124.607 kJ/mol # Calculated enthalpy of reaction UO2Br2
-#	Enthalpy of formation:	-1137.4 kJ/mol
+          -delta_H -124.607 kJ/mol # Calculated enthalpy of reaction UO2Br2
+#         Enthalpy of formation:        -1137.4 kJ/mol
         -analytic -1.4876e+2 -6.2715e-2 9.02e+3 6.2108e+1 1.4079e+2
 #       -Range:  0-300
 
 UO2Br2:3H2O
        UO2Br2:3H2O = UO2+2 + 2 Br- + 3 H2O
         log_k 9.4113
-	-delta_H -61.5217 kJ/mol # Calculated enthalpy of reaction UO2Br2:3H2O
-#	Enthalpy of formation:	-2058 kJ/mol
+          -delta_H -61.5217 kJ/mol # Calculated enthalpy of reaction UO2Br2:3H2O
+#         Enthalpy of formation:        -2058 kJ/mol
         -analytic -6.8507e+1 -1.6834e-2 5.1409e+3 2.6546e+1 8.7324e+1
 #       -Range:  0-200
 
 UO2Br2:H2O
        UO2Br2:H2O = H2O + UO2+2 + 2 Br-
         log_k 12.1233
-	-delta_H -91.945 kJ/mol # Calculated enthalpy of reaction UO2Br2:H2O
-#	Enthalpy of formation:	-1455.9 kJ/mol
+          -delta_H -91.945 kJ/mol # Calculated enthalpy of reaction UO2Br2:H2O
+#         Enthalpy of formation:        -1455.9 kJ/mol
         -analytic -1.7519e+1 -1.6603e-2 4.3544e+3 8.0748e+0 7.395e+1
 #       -Range:  0-200
 
 UO2BrOH:2H2O
        UO2BrOH:2H2O + H+ = Br- + UO2+2 + 3 H2O
         log_k 4.2026
-	-delta_H -39.8183 kJ/mol # Calculated enthalpy of reaction UO2BrOH:2H2O
-#	Enthalpy of formation:	-1958.2 kJ/mol
+          -delta_H -39.8183 kJ/mol # Calculated enthalpy of reaction UO2BrOH:2H2O
+#         Enthalpy of formation:        -1958.2 kJ/mol
         -analytic -8.3411e+1 -1.0024e-2 5.0411e+3 2.9781e+1 8.5633e+1
 #       -Range:  0-200
 
 UO2CO3
        UO2CO3 + H+ = HCO3- + UO2+2
         log_k -4.1267
-	-delta_H -19.2872 kJ/mol # Calculated enthalpy of reaction UO2CO3
-#	Enthalpy of formation:	-1689.65 kJ/mol
+          -delta_H -19.2872 kJ/mol # Calculated enthalpy of reaction UO2CO3
+#         Enthalpy of formation:        -1689.65 kJ/mol
         -analytic -4.4869e+1 -1.1541e-2 1.9475e+3 1.5215e+1 3.3086e+1
 #       -Range:  0-200
 
 UO2Cl
        UO2Cl = Cl- + UO2+
         log_k -0.5154
-	-delta_H -21.1067 kJ/mol # Calculated enthalpy of reaction UO2Cl
-#	Enthalpy of formation:	-1171.1 kJ/mol
+          -delta_H -21.1067 kJ/mol # Calculated enthalpy of reaction UO2Cl
+#         Enthalpy of formation:        -1171.1 kJ/mol
         -analytic -7.3291e+1 -2.594e-2 2.5753e+3 2.9038e+1 4.0207e+1
 #       -Range:  0-300
 
 UO2Cl2
        UO2Cl2 = UO2+2 + 2 Cl-
         log_k 12.1394
-	-delta_H -109.559 kJ/mol # Calculated enthalpy of reaction UO2Cl2
-#	Enthalpy of formation:	-1243.6 kJ/mol
+          -delta_H -109.559 kJ/mol # Calculated enthalpy of reaction UO2Cl2
+#         Enthalpy of formation:        -1243.6 kJ/mol
         -analytic -1.6569e+2 -6.6249e-2 8.692e+3 6.8055e+1 1.3568e+2
 #       -Range:  0-300
 
 UO2Cl2:3H2O
        UO2Cl2:3H2O = UO2+2 + 2 Cl- + 3 H2O
         log_k 5.6163
-	-delta_H -45.8743 kJ/mol # Calculated enthalpy of reaction UO2Cl2:3H2O
-#	Enthalpy of formation:	-2164.8 kJ/mol
+          -delta_H -45.8743 kJ/mol # Calculated enthalpy of reaction UO2Cl2:3H2O
+#         Enthalpy of formation:        -2164.8 kJ/mol
         -analytic -8.4932e+1 -2.0867e-2 4.7594e+3 3.2654e+1 8.085e+1
 #       -Range:  0-200
 
 UO2Cl2:H2O
        UO2Cl2:H2O = H2O + UO2+2 + 2 Cl-
         log_k 8.288
-	-delta_H -79.1977 kJ/mol # Calculated enthalpy of reaction UO2Cl2:H2O
-#	Enthalpy of formation:	-1559.8 kJ/mol
+          -delta_H -79.1977 kJ/mol # Calculated enthalpy of reaction UO2Cl2:H2O
+#         Enthalpy of formation:        -1559.8 kJ/mol
         -analytic -3.4458e+1 -2.063e-2 4.1231e+3 1.417e+1 7.0029e+1
 #       -Range:  0-200
 
 UO2ClOH:2H2O
        UO2ClOH:2H2O + H+ = Cl- + UO2+2 + 3 H2O
         log_k 2.3064
-	-delta_H -33.1947 kJ/mol # Calculated enthalpy of reaction UO2ClOH:2H2O
-#	Enthalpy of formation:	-2010.4 kJ/mol
+          -delta_H -33.1947 kJ/mol # Calculated enthalpy of reaction UO2ClOH:2H2O
+#         Enthalpy of formation:        -2010.4 kJ/mol
         -analytic -9.1834e+1 -1.2041e-2 4.9131e+3 3.2835e+1 8.3462e+1
 #       -Range:  0-200
 
 UO2F2
        UO2F2 = UO2+2 + 2 F-
         log_k -7.2302
-	-delta_H -36.1952 kJ/mol # Calculated enthalpy of reaction UO2F2
-#	Enthalpy of formation:	-1653.5 kJ/mol
+          -delta_H -36.1952 kJ/mol # Calculated enthalpy of reaction UO2F2
+#         Enthalpy of formation:        -1653.5 kJ/mol
         -analytic -2.0303e+2 -7.1028e-2 5.9356e+3 7.9627e+1 9.2679e+1
 #       -Range:  0-300
 
 UO2F2:3H2O
        UO2F2:3H2O = UO2+2 + 2 F- + 3 H2O
         log_k -7.3692
-	-delta_H -12.8202 kJ/mol # Calculated enthalpy of reaction UO2F2:3H2O
-#	Enthalpy of formation:	-2534.39 kJ/mol
+          -delta_H -12.8202 kJ/mol # Calculated enthalpy of reaction UO2F2:3H2O
+#         Enthalpy of formation:        -2534.39 kJ/mol
         -analytic -1.0286e+2 -2.1223e-2 3.4855e+3 3.642e+1 5.9224e+1
 #       -Range:  0-200
 
 UO2FOH
        UO2FOH + H+ = F- + H2O + UO2+2
         log_k -1.8426
-	-delta_H -41.7099 kJ/mol # Calculated enthalpy of reaction UO2FOH
-#	Enthalpy of formation:	-1598.48 kJ/mol
+          -delta_H -41.7099 kJ/mol # Calculated enthalpy of reaction UO2FOH
+#         Enthalpy of formation:        -1598.48 kJ/mol
         -analytic -4.9229e+1 -1.1984e-2 3.2086e+3 1.6244e+1 5.4503e+1
 #       -Range:  0-200
 
 UO2FOH:2H2O
        UO2FOH:2H2O + H+ = F- + UO2+2 + 3 H2O
         log_k -2.6606
-	-delta_H -21.8536 kJ/mol # Calculated enthalpy of reaction UO2FOH:2H2O
-#	Enthalpy of formation:	-2190.01 kJ/mol
+          -delta_H -21.8536 kJ/mol # Calculated enthalpy of reaction UO2FOH:2H2O
+#         Enthalpy of formation:        -2190.01 kJ/mol
         -analytic -1.0011e+2 -1.2203e-2 4.5446e+3 3.469e+1 7.7208e+1
 #       -Range:  0-200
 
 UO2FOH:H2O
        UO2FOH:H2O + H+ = F- + UO2+2 + 2 H2O
         log_k -2.2838
-	-delta_H -31.5243 kJ/mol # Calculated enthalpy of reaction UO2FOH:H2O
-#	Enthalpy of formation:	-1894.5 kJ/mol
+          -delta_H -31.5243 kJ/mol # Calculated enthalpy of reaction UO2FOH:H2O
+#         Enthalpy of formation:        -1894.5 kJ/mol
         -analytic -7.4628e+1 -1.2086e-2 3.8625e+3 2.5456e+1 6.5615e+1
 #       -Range:  0-200
 
 UO2HPO4
        UO2HPO4 = HPO4-2 + UO2+2
         log_k -12.6782
-	-delta_H 0 # Not possible to calculate enthalpy of reaction UO2HPO4
-#	Enthalpy of formation:	0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction UO2HPO4
+#         Enthalpy of formation:        0 kcal/mol
 
 UO2HPO4:4H2O
        UO2HPO4:4H2O = HPO4-2 + UO2+2 + 4 H2O
         log_k -13.0231
-	-delta_H 15.5327 kJ/mol # Calculated enthalpy of reaction UO2HPO4:4H2O
-#	Enthalpy of formation:	-3469.97 kJ/mol
+          -delta_H 15.5327 kJ/mol # Calculated enthalpy of reaction UO2HPO4:4H2O
+#         Enthalpy of formation:        -3469.97 kJ/mol
         -analytic -1.1784e+2 -1.9418e-2 2.7547e+3 4.0963e+1 4.6818e+1
 #       -Range:  0-200
 
 UO2SO3
        UO2SO3 = SO3-2 + UO2+2
         log_k -15.9812
-	-delta_H 6.4504 kJ/mol # Calculated enthalpy of reaction UO2SO3
-#	Enthalpy of formation:	-1661 kJ/mol
+          -delta_H 6.4504 kJ/mol # Calculated enthalpy of reaction UO2SO3
+#         Enthalpy of formation:        -1661 kJ/mol
         -analytic 2.5751e+1 -1.3871e-2 -3.0305e+3 -1.109e+1 -5.147e+1
 #       -Range:  0-200
 
 UO2SO4
        UO2SO4 = SO4-2 + UO2+2
         log_k 1.9681
-	-delta_H -83.4616 kJ/mol # Calculated enthalpy of reaction UO2SO4
-#	Enthalpy of formation:	-1845.14 kJ/mol
+          -delta_H -83.4616 kJ/mol # Calculated enthalpy of reaction UO2SO4
+#         Enthalpy of formation:        -1845.14 kJ/mol
         -analytic -1.5677e+2 -6.531e-2 6.7411e+3 6.2867e+1 1.0523e+2
 #       -Range:  0-300
 
 UO2SO4:2.5H2O
        UO2SO4:2.5H2O = SO4-2 + UO2+2 + 2.5 H2O
         log_k -1.4912
-	-delta_H -36.1984 kJ/mol # Calculated enthalpy of reaction UO2SO4:2.5H2O
-#	Enthalpy of formation:	-2607 kJ/mol
+          -delta_H -36.1984 kJ/mol # Calculated enthalpy of reaction UO2SO4:2.5H2O
+#         Enthalpy of formation:        -2607 kJ/mol
         -analytic -4.8908e+1 -1.3445e-2 2.8658e+3 1.6894e+1 4.8683e+1
 #       -Range:  0-200
 
 UO2SO4:3.5H2O
        UO2SO4:3.5H2O = SO4-2 + UO2+2 + 3.5 H2O
         log_k -1.4805
-	-delta_H -27.4367 kJ/mol # Calculated enthalpy of reaction UO2SO4:3.5H2O
-#	Enthalpy of formation:	-2901.6 kJ/mol
+          -delta_H -27.4367 kJ/mol # Calculated enthalpy of reaction UO2SO4:3.5H2O
+#         Enthalpy of formation:        -2901.6 kJ/mol
         -analytic -7.418e+1 -1.3565e-2 3.5963e+3 2.6136e+1 6.1096e+1
 #       -Range:  0-200
 
 UO2SO4:3H2O
        UO2SO4:3H2O = SO4-2 + UO2+2 + 3 H2O
         log_k -1.4028
-	-delta_H -34.6176 kJ/mol # Calculated enthalpy of reaction UO2SO4:3H2O
-#	Enthalpy of formation:	-2751.5 kJ/mol
+          -delta_H -34.6176 kJ/mol # Calculated enthalpy of reaction UO2SO4:3H2O
+#         Enthalpy of formation:        -2751.5 kJ/mol
         -analytic -5.0134e+1 -1.0321e-2 3.0505e+3 1.6799e+1 5.1818e+1
 #       -Range:  0-200
 
 UO2SO4:H2O
        UO2SO4:H2O = H2O + SO4-2 + UO2+2
         log_k -6.0233
-	-delta_H -39.1783 kJ/mol # Calculated enthalpy of reaction UO2SO4:H2O
-#	Enthalpy of formation:	-519.9 kcal/mol
+          -delta_H -39.1783 kJ/mol # Calculated enthalpy of reaction UO2SO4:H2O
+#         Enthalpy of formation:        -519.9 kcal/mol
         -analytic -1.8879e+2 -6.9827e-2 5.5636e+3 7.4717e+1 8.687e+1
 #       -Range:  0-300
 
 UO3(alpha)
        UO3 + 2 H+ = H2O + UO2+2
         log_k 8.6391
-	-delta_H -87.3383 kJ/mol # Calculated enthalpy of reaction UO3(alpha)
-#	Enthalpy of formation:	-1217.5 kJ/mol
+          -delta_H -87.3383 kJ/mol # Calculated enthalpy of reaction UO3(alpha)
+#         Enthalpy of formation:        -1217.5 kJ/mol
         -analytic -1.4099e+1 -1.9063e-3 4.7742e+3 2.9478e+0 7.4501e+1
 #       -Range:  0-300
 
 UO3(beta)
        UO3 + 2 H+ = H2O + UO2+2
         log_k 8.3095
-	-delta_H -84.5383 kJ/mol # Calculated enthalpy of reaction UO3(beta)
-#	Enthalpy of formation:	-1220.3 kJ/mol
+          -delta_H -84.5383 kJ/mol # Calculated enthalpy of reaction UO3(beta)
+#         Enthalpy of formation:        -1220.3 kJ/mol
         -analytic -1.2298e+1 -1.78e-3 4.5621e+3 2.3593e+0 7.1191e+1
 #       -Range:  0-300
 
 UO3(gamma)
        UO3 + 2 H+ = H2O + UO2+2
         log_k 7.7073
-	-delta_H -81.0383 kJ/mol # Calculated enthalpy of reaction UO3(gamma)
-#	Enthalpy of formation:	-1223.8 kJ/mol
+          -delta_H -81.0383 kJ/mol # Calculated enthalpy of reaction UO3(gamma)
+#         Enthalpy of formation:        -1223.8 kJ/mol
         -analytic -1.1573e+1 -2.356e-3 4.3124e+3 2.2305e+0 6.7294e+1
 #       -Range:  0-300
 
 UO3:.9H2O(alpha)
        UO3:.9H2O + 2 H+ = UO2+2 + 1.9 H2O
         log_k 5.0167
-	-delta_H -55.7928 kJ/mol # Calculated enthalpy of reaction UO3:.9H2O(alpha)
-#	Enthalpy of formation:	-1506.3 kJ/mol
+          -delta_H -55.7928 kJ/mol # Calculated enthalpy of reaction UO3:.9H2O(alpha)
+#         Enthalpy of formation:        -1506.3 kJ/mol
         -analytic -6.9286e+1 -3.0624e-3 5.5984e+3 2.2809e+1 9.5092e+1
 #       -Range:  0-200
 
 UO3:2H2O
        UO3:2H2O + 2 H+ = UO2+2 + 3 H2O
         log_k 4.8333
-	-delta_H -50.415 kJ/mol # Calculated enthalpy of reaction UO3:2H2O
-#	Enthalpy of formation:	-1826.1 kJ/mol
+          -delta_H -50.415 kJ/mol # Calculated enthalpy of reaction UO3:2H2O
+#         Enthalpy of formation:        -1826.1 kJ/mol
         -analytic -5.953e+1 -9.8107e-3 4.4975e+3 2.1098e+1 7.0196e+1
 #       -Range:  0-300
 
 UOBr2
        UOBr2 + 2 H+ = H2O + U+4 + 2 Br-
         log_k 7.9722
-	-delta_H -146.445 kJ/mol # Calculated enthalpy of reaction UOBr2
-#	Enthalpy of formation:	-973.6 kJ/mol
+          -delta_H -146.445 kJ/mol # Calculated enthalpy of reaction UOBr2
+#         Enthalpy of formation:        -973.6 kJ/mol
         -analytic -2.0747e+2 -7.05e-2 1.1746e+4 7.9629e+1 1.8334e+2
 #       -Range:  0-300
 
 UOBr3
        UOBr3 + H2O = UO2+ + 2 H+ + 3 Br-
         log_k 23.5651
-	-delta_H -149.799 kJ/mol # Calculated enthalpy of reaction UOBr3
-#	Enthalpy of formation:	-954 kJ/mol
+          -delta_H -149.799 kJ/mol # Calculated enthalpy of reaction UOBr3
+#         Enthalpy of formation:        -954 kJ/mol
         -analytic -2.0001e+2 -8.4632e-2 1.1381e+4 8.5102e+1 1.7765e+2
 #       -Range:  0-300
 
 UOCl
        UOCl + 2 H+ = Cl- + H2O + U+3
         log_k 10.3872
-	-delta_H -108.118 kJ/mol # Calculated enthalpy of reaction UOCl
-#	Enthalpy of formation:	-833.9 kJ/mol
+          -delta_H -108.118 kJ/mol # Calculated enthalpy of reaction UOCl
+#         Enthalpy of formation:        -833.9 kJ/mol
         -analytic -1.1989e+2 -4.0791e-2 8.0834e+3 4.66e+1 1.2617e+2
 #       -Range:  0-300
 
 UOCl2
        UOCl2 + 2 H+ = H2O + U+4 + 2 Cl-
         log_k 5.4559
-	-delta_H -141.898 kJ/mol # Calculated enthalpy of reaction UOCl2
-#	Enthalpy of formation:	-1069.3 kJ/mol
+          -delta_H -141.898 kJ/mol # Calculated enthalpy of reaction UOCl2
+#         Enthalpy of formation:        -1069.3 kJ/mol
         -analytic -2.2096e+2 -7.3329e-2 1.1858e+4 8.425e+1 1.8509e+2
 #       -Range:  0-300
 
 UOCl3
        UOCl3 + H2O = UO2+ + 2 H+ + 3 Cl-
         log_k 12.637
-	-delta_H -100.528 kJ/mol # Calculated enthalpy of reaction UOCl3
-#	Enthalpy of formation:	-1140 kJ/mol
+          -delta_H -100.528 kJ/mol # Calculated enthalpy of reaction UOCl3
+#         Enthalpy of formation:        -1140 kJ/mol
         -analytic -2.1934e+2 -8.8639e-2 9.3198e+3 9.1775e+1 1.4549e+2
 #       -Range:  0-300
 
 UOF2
        UOF2 + 2 H+ = H2O + U+4 + 2 F-
         log_k -18.1473
-	-delta_H -43.1335 kJ/mol # Calculated enthalpy of reaction UOF2
-#	Enthalpy of formation:	-1504.6 kJ/mol
+          -delta_H -43.1335 kJ/mol # Calculated enthalpy of reaction UOF2
+#         Enthalpy of formation:        -1504.6 kJ/mol
         -analytic -6.9471e+1 -2.6188e-2 2.5576e+3 2.0428e+1 4.3454e+1
 #       -Range:  0-200
 
 UOF2:H2O
        UOF2:H2O + 2 H+ = U+4 + 2 F- + 2 H2O
         log_k -18.7019
-	-delta_H -31.5719 kJ/mol # Calculated enthalpy of reaction UOF2:H2O
-#	Enthalpy of formation:	-1802 kJ/mol
+          -delta_H -31.5719 kJ/mol # Calculated enthalpy of reaction UOF2:H2O
+#         Enthalpy of formation:        -1802 kJ/mol
         -analytic -9.501e+1 -2.6355e-2 3.1474e+3 2.9746e+1 5.348e+1
 #       -Range:  0-200
 
 UOF4
        UOF4 + H2O = UO2+2 + 2 H+ + 4 F-
         log_k 4.5737
-	-delta_H -149.952 kJ/mol # Calculated enthalpy of reaction UOF4
-#	Enthalpy of formation:	-1924.6 kJ/mol
+          -delta_H -149.952 kJ/mol # Calculated enthalpy of reaction UOF4
+#         Enthalpy of formation:        -1924.6 kJ/mol
         -analytic -5.9731e+0 -3.8581e-2 4.6903e+3 2.5464e+0 7.9649e+1
 #       -Range:  0-200
 
 UOFOH
        UOFOH + 3 H+ = F- + U+4 + 2 H2O
         log_k -8.9274
-	-delta_H -71.5243 kJ/mol # Calculated enthalpy of reaction UOFOH
-#	Enthalpy of formation:	-1426.7 kJ/mol
+          -delta_H -71.5243 kJ/mol # Calculated enthalpy of reaction UOFOH
+#         Enthalpy of formation:        -1426.7 kJ/mol
         -analytic -9.2412e+1 -1.7293e-2 5.815e+3 2.794e+1 9.8779e+1
 #       -Range:  0-200
 
 UOFOH:.5H2O
        UOFOH:.5H2O + H+ + 0.5 O2 = F- + UO2+2 + 1.5 H2O
         log_k 24.5669
-	-delta_H -200.938 kJ/mol # Calculated enthalpy of reaction UOFOH:.5H2O
-#	Enthalpy of formation:	-1576.1 kJ/mol
+          -delta_H -200.938 kJ/mol # Calculated enthalpy of reaction UOFOH:.5H2O
+#         Enthalpy of formation:        -1576.1 kJ/mol
         -analytic -1.1024e+1 -7.718e-3 1.0019e+4 1.7305e+0 1.7014e+2
 #       -Range:  0-200
 
 UP
        UP + 2 O2 + H+ = HPO4-2 + U+3
         log_k 233.4928
-	-delta_H -1487.11 kJ/mol # Calculated enthalpy of reaction UP
-#	Enthalpy of formation:	-269.8 kJ/mol
+          -delta_H -1487.11 kJ/mol # Calculated enthalpy of reaction UP
+#         Enthalpy of formation:        -269.8 kJ/mol
         -analytic -2.1649e+2 -9.0873e-2 8.3804e+4 8.1649e+1 -5.4044e+5
 #       -Range:  0-300
 
 UP2
        UP2 + 3.25 O2 + 1.5 H2O = H+ + U+3 + 2 HPO4-2
         log_k 360.5796
-	-delta_H -2301.07 kJ/mol # Calculated enthalpy of reaction UP2
-#	Enthalpy of formation:	-304 kJ/mol
+          -delta_H -2301.07 kJ/mol # Calculated enthalpy of reaction UP2
+#         Enthalpy of formation:        -304 kJ/mol
         -analytic -2.4721e+2 -1.5005e-1 1.2243e+5 9.9521e+1 -3.9706e+5
 #       -Range:  0-300
 
 UP2O7
        UP2O7 + H2O = U+4 + 2 HPO4-2
         log_k -32.9922
-	-delta_H -37.5256 kJ/mol # Calculated enthalpy of reaction UP2O7
-#	Enthalpy of formation:	-2852 kJ/mol
+          -delta_H -37.5256 kJ/mol # Calculated enthalpy of reaction UP2O7
+#         Enthalpy of formation:        -2852 kJ/mol
         -analytic -3.591e+2 -1.3819e-1 7.6509e+3 1.3804e+2 1.1949e+2
 #       -Range:  0-300
 
 UP2O7:20H2O
        UP2O7:20H2O = U+4 + 2 HPO4-2 + 19 H2O
         log_k -28.63
-	-delta_H 0 # Not possible to calculate enthalpy of reaction UP2O7:20H2O
-#	Enthalpy of formation:	0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction UP2O7:20H2O
+#         Enthalpy of formation:        0 kcal/mol
 
 UPO5
        UPO5 + H2O = H+ + HPO4-2 + UO2+
         log_k -19.5754
-	-delta_H 32.6294 kJ/mol # Calculated enthalpy of reaction UPO5
-#	Enthalpy of formation:	-2064 kJ/mol
+          -delta_H 32.6294 kJ/mol # Calculated enthalpy of reaction UPO5
+#         Enthalpy of formation:        -2064 kJ/mol
         -analytic -1.5316e+2 -6.0911e-2 7.3255e+2 6.0317e+1 1.1476e+1
 #       -Range:  0-300
 
 US
        US + 2 H+ + 0.25 O2 = 0.5 H2O + HS- + U+3
         log_k 46.6547
-	-delta_H -322.894 kJ/mol # Calculated enthalpy of reaction US
-#	Enthalpy of formation:	-322.2 kJ/mol
+          -delta_H -322.894 kJ/mol # Calculated enthalpy of reaction US
+#         Enthalpy of formation:        -322.2 kJ/mol
         -analytic -1.0845e+2 -4.0538e-2 1.8749e+4 4.2147e+1 2.9259e+2
 #       -Range:  0-300
 
 US1.9
        US1.9 + 1.9 H+ = 0.2 U+3 + 0.8 U+4 + 1.9 HS-
         log_k -2.2816
-	-delta_H -91.486 kJ/mol # Calculated enthalpy of reaction US1.9
-#	Enthalpy of formation:	-509.9 kJ/mol
+          -delta_H -91.486 kJ/mol # Calculated enthalpy of reaction US1.9
+#         Enthalpy of formation:        -509.9 kJ/mol
         -analytic -2.0534e+2 -6.839e-2 8.8888e+3 7.8243e+1 1.3876e+2
 #       -Range:  0-300
 
 US2
        US2 + 2 H+ = U+4 + 2 HS-
         log_k -2.3324
-	-delta_H -103.017 kJ/mol # Calculated enthalpy of reaction US2
-#	Enthalpy of formation:	-520.4 kJ/mol
+          -delta_H -103.017 kJ/mol # Calculated enthalpy of reaction US2
+#         Enthalpy of formation:        -520.4 kJ/mol
         -analytic -2.1819e+2 -7.1522e-2 9.7782e+3 8.2586e+1 1.5264e+2
 #       -Range:  0-300
 
 US3
        US3 + 2 H2O = H+ + UO2+2 + 3 HS-
         log_k -16.637
-	-delta_H 43.9515 kJ/mol # Calculated enthalpy of reaction US3
-#	Enthalpy of formation:	-539.6 kJ/mol
+          -delta_H 43.9515 kJ/mol # Calculated enthalpy of reaction US3
+#         Enthalpy of formation:        -539.6 kJ/mol
         -analytic -2.3635e+2 -9.5877e-2 1.917e+3 9.7726e+1 2.9982e+1
 #       -Range:  0-300
 
 USb
        USb + 3 H+ + 1.5 O2 = Sb(OH)3 + U+3
         log_k 176.0723
-	-delta_H -1106.19 kJ/mol # Calculated enthalpy of reaction USb
-#	Enthalpy of formation:	-138.5 kJ/mol
+          -delta_H -1106.19 kJ/mol # Calculated enthalpy of reaction USb
+#         Enthalpy of formation:        -138.5 kJ/mol
 
 USb2
        USb2 + 3 H+ + 2.25 O2 + 1.5 H2O = U+3 + 2 Sb(OH)3
         log_k 223.1358
-	-delta_H -1407.02 kJ/mol # Calculated enthalpy of reaction USb2
-#	Enthalpy of formation:	-173.6 kJ/mol
+          -delta_H -1407.02 kJ/mol # Calculated enthalpy of reaction USb2
+#         Enthalpy of formation:        -173.6 kJ/mol
 
 Uranium-selenide
        1 USe + 1.75 O2 + H+ = 0.5 H2O + SeO3-2 + U+3
         log_k 125.6086
-	-delta_H -844.278 kJ/mol # Calculated enthalpy of reaction Uranium-selenide
-#	Enthalpy of formation:	-275.7 kJ/mol
+          -delta_H -844.278 kJ/mol # Calculated enthalpy of reaction Uranium-selenide
+#         Enthalpy of formation:        -275.7 kJ/mol
         -analytic -1.0853e+2 -7.6251e-2 4.323e+4 4.5189e+1 6.746e+2
 #       -Range:  0-300
 
 USe2(alpha)
        USe2 + 2.75 O2 + 0.5 H2O = H+ + U+3 + 2 SeO3-2
         log_k 125.4445
-	-delta_H -904.199 kJ/mol # Calculated enthalpy of reaction USe2(alpha)
-#	Enthalpy of formation:	-427 kJ/mol
+          -delta_H -904.199 kJ/mol # Calculated enthalpy of reaction USe2(alpha)
+#         Enthalpy of formation:        -427 kJ/mol
         -analytic -2.0454e+2 -1.4191e-1 4.6114e+4 8.7906e+1 7.1963e+2
 #       -Range:  0-300
 
 USe2(beta)
        USe2 + 2.75 O2 + 0.5 H2O = H+ + U+3 + 2 SeO3-2
         log_k 125.2868
-	-delta_H -904.199 kJ/mol # Calculated enthalpy of reaction USe2(beta)
-#	Enthalpy of formation:	-427 kJ/mol
+          -delta_H -904.199 kJ/mol # Calculated enthalpy of reaction USe2(beta)
+#         Enthalpy of formation:        -427 kJ/mol
         -analytic -2.0334e+2 -1.4147e-1 4.6082e+4 8.7349e+1 7.1913e+2
 #       -Range:  0-300
 
 USe3
        USe3 + 3.75 O2 + 1.5 H2O = U+3 + 3 H+ + 3 SeO3-2
         log_k 147.2214
-	-delta_H -1090.42 kJ/mol # Calculated enthalpy of reaction USe3
-#	Enthalpy of formation:	-452 kJ/mol
+          -delta_H -1090.42 kJ/mol # Calculated enthalpy of reaction USe3
+#         Enthalpy of formation:        -452 kJ/mol
         -analytic 4.9201e+2 -1.372e-2 3.2168e+4 -1.8131e+2 5.4609e+2
 #       -Range:  0-200
 
 Umangite
         Cu3Se2 = Cu+2 + 2 Cu+ + 2 Se-2
         log_k -93.8412
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Umangite
-#	Enthalpy of formation:	-25 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Umangite
+#         Enthalpy of formation:        -25 kcal/mol
         -analytic -7.2308e+1 -2.2566e-3 -2.0738e+4 1.9677e+1 -3.5214e+2
 #       -Range:  0-200
 
 Uraninite
         UO2 + 4 H+ = U+4 + 2 H2O
         log_k -4.8372
-	-delta_H -77.8767 kJ/mol # Calculated enthalpy of reaction Uraninite
-#	Enthalpy of formation:	-1085 kJ/mol
+          -delta_H -77.8767 kJ/mol # Calculated enthalpy of reaction Uraninite
+#         Enthalpy of formation:        -1085 kJ/mol
         -analytic -7.5776e+1 -1.0558e-2 5.9677e+3 2.1853e+1 9.3142e+1
 #       -Range:  0-300
 
 Uranocircite
         Ba(UO2)2(PO4)2 + 2 H+ = Ba+2 + 2 HPO4-2 + 2 UO2+2
         log_k -19.8057
-	-delta_H -72.3317 kJ/mol # Calculated enthalpy of reaction Uranocircite
-#	Enthalpy of formation:	-1215.94 kcal/mol
+          -delta_H -72.3317 kJ/mol # Calculated enthalpy of reaction Uranocircite
+#         Enthalpy of formation:        -1215.94 kcal/mol
         -analytic -3.6843e+1 -4.3076e-2 1.2427e+3 1.0384e+1 2.1115e+1
 #       -Range:  0-200
 
 Uranophane
         Ca(UO2)2(SiO3)2(OH)2 + 6 H+ = Ca+2 + 2 SiO2 + 2 UO2+2 + 4 H2O
         log_k 17.285
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Uranophane
-#	Enthalpy of formation:	0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Uranophane
+#         Enthalpy of formation:        0 kcal/mol
 
 V
        V + 3 H+ + 0.75 O2 = V+3 + 1.5 H2O
         log_k 106.9435
-	-delta_H -680.697 kJ/mol # Calculated enthalpy of reaction V
-#	Enthalpy of formation:	0 kJ/mol
+          -delta_H -680.697 kJ/mol # Calculated enthalpy of reaction V
+#         Enthalpy of formation:        0 kJ/mol
         -analytic -1.0508e+2 -2.1334e-2 4.0364e+4 3.5012e+1 -3.229e+5
 #       -Range:  0-300
 
 V2O4
        V2O4 + 4 H+ = 2 H2O + 2 VO+2
         log_k 8.5719
-	-delta_H -117.564 kJ/mol # Calculated enthalpy of reaction V2O4
-#	Enthalpy of formation:	-1427.31 kJ/mol
+          -delta_H -117.564 kJ/mol # Calculated enthalpy of reaction V2O4
+#         Enthalpy of formation:        -1427.31 kJ/mol
         -analytic -1.4429e+2 -3.7423e-2 9.7046e+3 5.3125e+1 1.5147e+2
 #       -Range:  0-300
 
 V3O5
        V3O5 + 8 H+ = VO+2 + 2 V+3 + 4 H2O
         log_k 13.4312
-	-delta_H -218.857 kJ/mol # Calculated enthalpy of reaction V3O5
-#	Enthalpy of formation:	-1933.17 kJ/mol
+          -delta_H -218.857 kJ/mol # Calculated enthalpy of reaction V3O5
+#         Enthalpy of formation:        -1933.17 kJ/mol
         -analytic -1.7652e+2 -2.1959e-2 1.6814e+4 5.6618e+1 2.8559e+2
 #       -Range:  0-200
 
 V4O7
        V4O7 + 10 H+ = 2 V+3 + 2 VO+2 + 5 H2O
         log_k 18.7946
-	-delta_H -284.907 kJ/mol # Calculated enthalpy of reaction V4O7
-#	Enthalpy of formation:	-2639.56 kJ/mol
+          -delta_H -284.907 kJ/mol # Calculated enthalpy of reaction V4O7
+#         Enthalpy of formation:        -2639.56 kJ/mol
         -analytic -2.2602e+2 -3.0261e-2 2.1667e+4 7.3214e+1 3.68e+2
 #       -Range:  0-200
 
 Vaesite
         NiS2 + H2O = 0.25 H+ + 0.25 SO4-2 + Ni+2 + 1.75 HS-
         log_k -26.7622
-	-delta_H 110.443 kJ/mol # Calculated enthalpy of reaction Vaesite
-#	Enthalpy of formation:	-32.067 kcal/mol
+          -delta_H 110.443 kJ/mol # Calculated enthalpy of reaction Vaesite
+#         Enthalpy of formation:        -32.067 kcal/mol
         -analytic 1.6172e+1 -2.2673e-2 -8.2514e+3 -3.4392e+0 -1.4013e+2
 #       -Range:  0-200
 
 Vivianite
         Fe3(PO4)2:8H2O + 2 H+ = 2 HPO4-2 + 3 Fe+2 + 8 H2O
         log_k -4.7237
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Vivianite
-#	Enthalpy of formation:	0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Vivianite
+#         Enthalpy of formation:        0 kcal/mol
 
 W
        W + 1.5 O2 + H2O = WO4-2 + 2 H+
         log_k 123.4334
-	-delta_H -771.668 kJ/mol # Calculated enthalpy of reaction W
-#	Enthalpy of formation:	0 kJ/mol
+          -delta_H -771.668 kJ/mol # Calculated enthalpy of reaction W
+#         Enthalpy of formation:        0 kJ/mol
         -analytic -1.0433e+2 -6.947e-2 4.0134e+4 4.5993e+1 6.2629e+2
 #       -Range:  0-300
 
 Wairakite
         CaAl2Si4O10(OH)4 + 8 H+ = Ca+2 + 2 Al+3 + 4 SiO2 + 6 H2O
         log_k 18.0762
-	-delta_H -237.781 kJ/mol # Calculated enthalpy of reaction Wairakite
-#	Enthalpy of formation:	-1579.33 kcal/mol
+          -delta_H -237.781 kJ/mol # Calculated enthalpy of reaction Wairakite
+#         Enthalpy of formation:        -1579.33 kcal/mol
         -analytic -1.7914e+1 3.2944e-3 2.2782e+4 -9.0981e+0 -1.6934e+6
 #       -Range:  0-300
 
 Weeksite
         K2(UO2)2(Si2O5)3:4H2O + 6 H+ = 2 K+ + 2 UO2+2 + 6 SiO2 + 7 H2O
         log_k 15.375
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Weeksite
-#	Enthalpy of formation:	0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Weeksite
+#         Enthalpy of formation:        0 kcal/mol
 
 Whitlockite
         Ca3(PO4)2 + 2 H+ = 2 HPO4-2 + 3 Ca+2
         log_k -4.2249
-	-delta_H -116.645 kJ/mol # Calculated enthalpy of reaction Whitlockite
-#	Enthalpy of formation:	-4096.77 kJ/mol
+          -delta_H -116.645 kJ/mol # Calculated enthalpy of reaction Whitlockite
+#         Enthalpy of formation:        -4096.77 kJ/mol
         -analytic -5.3543e+2 -1.8842e-1 1.7176e+4 2.1406e+2 2.6817e+2
 #       -Range:  0-300
 
 Wilkmanite
         Ni3Se4 + H2O = 0.5 O2 + 2 H+ + 3 Ni+2 + 4 Se-2
         log_k -152.8793
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Wilkmanite
-#	Enthalpy of formation:	-60.285 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Wilkmanite
+#         Enthalpy of formation:        -60.285 kcal/mol
         -analytic -1.9769e+2 -4.9968e-2 -2.8208e+4 6.2863e+1 -1.1322e+5
 #       -Range:  0-300
 
 Witherite
         BaCO3 + H+ = Ba+2 + HCO3-
         log_k -2.9965
-	-delta_H 17.1628 kJ/mol # Calculated enthalpy of reaction Witherite
-#	Enthalpy of formation:	-297.5 kcal/mol
+          -delta_H 17.1628 kJ/mol # Calculated enthalpy of reaction Witherite
+#         Enthalpy of formation:        -297.5 kcal/mol
         -analytic -1.2585e+2 -4.4315e-2 2.0227e+3 5.2239e+1 3.16e+1
 #       -Range:  0-300
 
 Wollastonite
         CaSiO3 + 2 H+ = Ca+2 + H2O + SiO2
         log_k 13.7605
-	-delta_H -76.5756 kJ/mol # Calculated enthalpy of reaction Wollastonite
-#	Enthalpy of formation:	-389.59 kcal/mol
+          -delta_H -76.5756 kJ/mol # Calculated enthalpy of reaction Wollastonite
+#         Enthalpy of formation:        -389.59 kcal/mol
         -analytic 3.0931e+1 6.7466e-3 5.1749e+3 -1.3209e+1 -3.4579e+5
 #       -Range:  0-300
 
 Wurtzite
         ZnS + H+ = HS- + Zn+2
         log_k -9.1406
-	-delta_H 22.3426 kJ/mol # Calculated enthalpy of reaction Wurtzite
-#	Enthalpy of formation:	-45.85 kcal/mol
+          -delta_H 22.3426 kJ/mol # Calculated enthalpy of reaction Wurtzite
+#         Enthalpy of formation:        -45.85 kcal/mol
         -analytic -1.5446e+2 -4.8874e-2 2.4551e+3 6.1278e+1 3.8355e+1
 #       -Range:  0-300
 
 Wustite
         Fe.947O + 2 H+ = 0.106 Fe+3 + 0.841 Fe+2 + H2O
         log_k 12.4113
-	-delta_H -102.417 kJ/mol # Calculated enthalpy of reaction Wustite
-#	Enthalpy of formation:	-266.265 kJ/mol
+          -delta_H -102.417 kJ/mol # Calculated enthalpy of reaction Wustite
+#         Enthalpy of formation:        -266.265 kJ/mol
         -analytic -7.6919e+1 -1.8433e-2 7.3823e+3 2.8312e+1 1.1522e+2
 #       -Range:  0-300
 
 Xonotlite
         Ca6Si6O17(OH)2 + 12 H+ = 6 Ca+2 + 6 SiO2 + 7 H2O
         log_k 91.8267
-	-delta_H -495.457 kJ/mol # Calculated enthalpy of reaction Xonotlite
-#	Enthalpy of formation:	-2397.25 kcal/mol
+          -delta_H -495.457 kJ/mol # Calculated enthalpy of reaction Xonotlite
+#         Enthalpy of formation:        -2397.25 kcal/mol
         -analytic 1.608e+3 3.7309e-1 -2.2548e+4 -6.2716e+2 -3.8346e+2
 #       -Range:  0-200
 
 Y
        Y + 3 H+ + 0.75 O2 = Y+3 + 1.5 H2O
         log_k 184.5689
-	-delta_H -1134.7 kJ/mol # Calculated enthalpy of reaction Y
-#	Enthalpy of formation:	0 kJ/mol
+          -delta_H -1134.7 kJ/mol # Calculated enthalpy of reaction Y
+#         Enthalpy of formation:        0 kJ/mol
         -analytic -6.2641e+1 -2.8062e-2 5.9667e+4 2.2394e+1 9.3107e+2
 #       -Range:  0-300
 
 Yb
        Yb + 2 H+ + 0.5 O2 = H2O + Yb+2
         log_k 137.193
-	-delta_H -810.303 kJ/mol # Calculated enthalpy of reaction Yb
-#	Enthalpy of formation:	0 kJ/mol
+          -delta_H -810.303 kJ/mol # Calculated enthalpy of reaction Yb
+#         Enthalpy of formation:        0 kJ/mol
         -analytic -7.4712e+1 -2.0993e-2 4.4129e+4 2.8341e+1 6.8862e+2
 #       -Range:  0-300
 
 Yb(OH)3
        Yb(OH)3 + 3 H+ = Yb+3 + 3 H2O
         log_k 14.6852
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Yb(OH)3
-#	Enthalpy of formation:	0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Yb(OH)3
+#         Enthalpy of formation:        0 kcal/mol
 
 Yb(OH)3(am)
        Yb(OH)3 + 3 H+ = Yb+3 + 3 H2O
         log_k 18.9852
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Yb(OH)3(am)
-#	Enthalpy of formation:	0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Yb(OH)3(am)
+#         Enthalpy of formation:        0 kcal/mol
 
 Yb2(CO3)3
        Yb2(CO3)3 + 3 H+ = 2 Yb+3 + 3 HCO3-
         log_k -2.3136
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Yb2(CO3)3
-#	Enthalpy of formation:	0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Yb2(CO3)3
+#         Enthalpy of formation:        0 kcal/mol
 
 Yb2O3
        Yb2O3 + 6 H+ = 2 Yb+3 + 3 H2O
         log_k 47.8
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Yb2O3
-#	Enthalpy of formation:	0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Yb2O3
+#         Enthalpy of formation:        0 kcal/mol
 
 YbF3:.5H2O
        YbF3:.5H2O = 0.5 H2O + Yb+3 + 3 F-
         log_k -16
-	-delta_H 0 # Not possible to calculate enthalpy of reaction YbF3:.5H2O
-#	Enthalpy of formation:	0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction YbF3:.5H2O
+#         Enthalpy of formation:        0 kcal/mol
 
 YbPO4:10H2O
        YbPO4:10H2O + H+ = HPO4-2 + Yb+3 + 10 H2O
         log_k -11.7782
-	-delta_H 0 # Not possible to calculate enthalpy of reaction YbPO4:10H2O
-#	Enthalpy of formation:	0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction YbPO4:10H2O
+#         Enthalpy of formation:        0 kcal/mol
 
 Zincite
         ZnO + 2 H+ = H2O + Zn+2
         log_k 11.2087
-	-delta_H -88.7638 kJ/mol # Calculated enthalpy of reaction Zincite
-#	Enthalpy of formation:	-350.46 kJ/mol
+          -delta_H -88.7638 kJ/mol # Calculated enthalpy of reaction Zincite
+#         Enthalpy of formation:        -350.46 kJ/mol
         -analytic -8.6681e+1 -1.9324e-2 7.1034e+3 3.2256e+1 1.1087e+2
 #       -Range:  0-300
 
 Zircon
         ZrSiO4 + 2 H+ = SiO2 + Zr(OH)2+2
         log_k -15.4193
-	-delta_H 64.8635 kJ/mol # Calculated enthalpy of reaction Zircon
-#	Enthalpy of formation:	-2033.4 kJ/mol
+          -delta_H 64.8635 kJ/mol # Calculated enthalpy of reaction Zircon
+#         Enthalpy of formation:        -2033.4 kJ/mol
         -analytic 9.2639e+0 6.5416e-3 5.0759e+2 -8.4547e+0 -6.6155e+5
 #       -Range:  0-300
 
 Zn
        Zn + 2 H+ + 0.5 O2 = H2O + Zn+2
         log_k 68.8035
-	-delta_H -433.157 kJ/mol # Calculated enthalpy of reaction Zn
-#	Enthalpy of formation:	0 kJ/mol
+          -delta_H -433.157 kJ/mol # Calculated enthalpy of reaction Zn
+#         Enthalpy of formation:        0 kJ/mol
         -analytic -6.4131e+1 -2.0009e-2 2.3921e+4 2.3702e+1 3.7329e+2
 #       -Range:  0-300
 
 Zn(BO2)2
        Zn(BO2)2 + 2 H+ + 2 H2O = Zn+2 + 2 B(OH)3
         log_k 8.313
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Zn(BO2)2
-#	Enthalpy of formation:	0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Zn(BO2)2
+#         Enthalpy of formation:        0 kcal/mol
 
 Zn(ClO4)2:6H2O
        Zn(ClO4)2:6H2O = Zn+2 + 2 ClO4- + 6 H2O
         log_k 5.6474
-	-delta_H 6.31871 kJ/mol # Calculated enthalpy of reaction Zn(ClO4)2:6H2O
-#	Enthalpy of formation:	-2133.39 kJ/mol
+          -delta_H 6.31871 kJ/mol # Calculated enthalpy of reaction Zn(ClO4)2:6H2O
+#         Enthalpy of formation:        -2133.39 kJ/mol
         -analytic -1.8191e+2 -9.1383e-3 7.4822e+3 6.6751e+1 1.2712e+2
 #       -Range:  0-200
 
 Zn(IO3)2
        Zn(IO3)2 = Zn+2 + 2 IO3-
         log_k -5.3193
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Zn(IO3)2
-#	Enthalpy of formation:	0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Zn(IO3)2
+#         Enthalpy of formation:        0 kcal/mol
 
 Zn(NO3)2:6H2O
        Zn(NO3)2:6H2O = Zn+2 + 2 NO3- + 6 H2O
         log_k 3.4102
-	-delta_H 24.7577 kJ/mol # Calculated enthalpy of reaction Zn(NO3)2:6H2O
-#	Enthalpy of formation:	-2306.8 kJ/mol
+          -delta_H 24.7577 kJ/mol # Calculated enthalpy of reaction Zn(NO3)2:6H2O
+#         Enthalpy of formation:        -2306.8 kJ/mol
         -analytic -1.7152e+2 -1.6875e-2 5.6291e+3 6.5094e+1 9.5649e+1
 #       -Range:  0-200
 
 Zn(OH)2(beta)
        Zn(OH)2 + 2 H+ = Zn+2 + 2 H2O
         log_k 11.9341
-	-delta_H -83.2111 kJ/mol # Calculated enthalpy of reaction Zn(OH)2(beta)
-#	Enthalpy of formation:	-641.851 kJ/mol
+          -delta_H -83.2111 kJ/mol # Calculated enthalpy of reaction Zn(OH)2(beta)
+#         Enthalpy of formation:        -641.851 kJ/mol
         -analytic -7.781e+1 -7.8548e-3 7.1994e+3 2.7455e+1 1.2228e+2
 #       -Range:  0-200
 
 Zn(OH)2(epsilon)
        Zn(OH)2 + 2 H+ = Zn+2 + 2 H2O
         log_k 11.6625
-	-delta_H -81.7811 kJ/mol # Calculated enthalpy of reaction Zn(OH)2(epsilon)
-#	Enthalpy of formation:	-643.281 kJ/mol
+          -delta_H -81.7811 kJ/mol # Calculated enthalpy of reaction Zn(OH)2(epsilon)
+#         Enthalpy of formation:        -643.281 kJ/mol
         -analytic -7.7938e+1 -7.8767e-3 7.1282e+3 2.7496e+1 1.2107e+2
 #       -Range:  0-200
 
 Zn(OH)2(gamma)
        Zn(OH)2 + 2 H+ = Zn+2 + 2 H2O
         log_k 11.8832
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Zn(OH)2(gamma)
-#	Enthalpy of formation:	0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Zn(OH)2(gamma)
+#         Enthalpy of formation:        0 kcal/mol
 
 Zn2(OH)3Cl
        Zn2(OH)3Cl + 3 H+ = Cl- + 2 Zn+2 + 3 H2O
         log_k 15.2921
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Zn2(OH)3Cl
-#	Enthalpy of formation:	0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Zn2(OH)3Cl
+#         Enthalpy of formation:        0 kcal/mol
 
 Zn2SO4(OH)2
        Zn2SO4(OH)2 + 2 H+ = SO4-2 + 2 H2O + 2 Zn+2
         log_k 7.5816
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Zn2SO4(OH)2
-#	Enthalpy of formation:	0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Zn2SO4(OH)2
+#         Enthalpy of formation:        0 kcal/mol
 
 Zn2SiO4
        Zn2SiO4 + 4 H+ = SiO2 + 2 H2O + 2 Zn+2
         log_k 13.8695
-	-delta_H -119.399 kJ/mol # Calculated enthalpy of reaction Zn2SiO4
-#	Enthalpy of formation:	-1636.75 kJ/mol
+          -delta_H -119.399 kJ/mol # Calculated enthalpy of reaction Zn2SiO4
+#         Enthalpy of formation:        -1636.75 kJ/mol
         -analytic 2.097e+2 5.3663e-2 -1.2724e+2 -8.5445e+1 -2.2336e+0
 #       -Range:  0-200
 
 Zn2TiO4
        Zn2TiO4 + 4 H+ = Ti(OH)4 + 2 Zn+2
         log_k 12.3273
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Zn2TiO4
-#	Enthalpy of formation:	-1647.85 kJ/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Zn2TiO4
+#         Enthalpy of formation:        -1647.85 kJ/mol
 
 Zn3(AsO4)2
        Zn3(AsO4)2 + 4 H+ = 2 H2AsO4- + 3 Zn+2
         log_k 9.3122
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Zn3(AsO4)2
-#	Enthalpy of formation:	0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Zn3(AsO4)2
+#         Enthalpy of formation:        0 kcal/mol
 
 Zn3O(SO4)2
        Zn3O(SO4)2 + 2 H+ = H2O + 2 SO4-2 + 3 Zn+2
         log_k 19.1188
-	-delta_H -258.253 kJ/mol # Calculated enthalpy of reaction Zn3O(SO4)2
-#	Enthalpy of formation:	-2306.95 kJ/mol
+          -delta_H -258.253 kJ/mol # Calculated enthalpy of reaction Zn3O(SO4)2
+#         Enthalpy of formation:        -2306.95 kJ/mol
         -analytic -3.9661e+1 -4.386e-2 1.1301e+4 1.3709e+1 1.9193e+2
 #       -Range:  0-200
 
 Zn5(NO3)2(OH)8
        Zn5(NO3)2(OH)8 + 8 H+ = 2 NO3- + 5 Zn+2 + 8 H2O
         log_k 42.6674
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Zn5(NO3)2(OH)8
-#	Enthalpy of formation:	0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Zn5(NO3)2(OH)8
+#         Enthalpy of formation:        0 kcal/mol
 
 ZnBr2
        ZnBr2 = Zn+2 + 2 Br-
         log_k 7.5787
-	-delta_H -67.7622 kJ/mol # Calculated enthalpy of reaction ZnBr2
-#	Enthalpy of formation:	-328.63 kJ/mol
+          -delta_H -67.7622 kJ/mol # Calculated enthalpy of reaction ZnBr2
+#         Enthalpy of formation:        -328.63 kJ/mol
         -analytic 6.5789e-2 -2.1477e-2 1.984e+3 2.9302e+0 3.3691e+1
 #       -Range:  0-200
 
 ZnBr2:2H2O
        ZnBr2:2H2O = Zn+2 + 2 Br- + 2 H2O
         log_k 5.2999
-	-delta_H -30.9268 kJ/mol # Calculated enthalpy of reaction ZnBr2:2H2O
-#	Enthalpy of formation:	-937.142 kJ/mol
+          -delta_H -30.9268 kJ/mol # Calculated enthalpy of reaction ZnBr2:2H2O
+#         Enthalpy of formation:        -937.142 kJ/mol
         -analytic -4.926e+1 -2.1682e-2 2.4325e+3 2.136e+1 4.1324e+1
 #       -Range:  0-200
 
 ZnCO3:H2O
        ZnCO3:H2O + H+ = H2O + HCO3- + Zn+2
         log_k 0.1398
-	-delta_H 0 # Not possible to calculate enthalpy of reaction ZnCO3:H2O
-#	Enthalpy of formation:	0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction ZnCO3:H2O
+#         Enthalpy of formation:        0 kcal/mol
 
 ZnCl2
        ZnCl2 = Zn+2 + 2 Cl-
         log_k 7.088
-	-delta_H -72.4548 kJ/mol # Calculated enthalpy of reaction ZnCl2
-#	Enthalpy of formation:	-415.09 kJ/mol
+          -delta_H -72.4548 kJ/mol # Calculated enthalpy of reaction ZnCl2
+#         Enthalpy of formation:        -415.09 kJ/mol
         -analytic -1.6157e+1 -2.5405e-2 2.6505e+3 8.8584e+0 4.5015e+1
 #       -Range:  0-200
 
 ZnCl2(NH3)2
        ZnCl2(NH3)2 = Zn+2 + 2 Cl- + 2 NH3
         log_k -6.9956
-	-delta_H 27.2083 kJ/mol # Calculated enthalpy of reaction ZnCl2(NH3)2
-#	Enthalpy of formation:	-677.427 kJ/mol
+          -delta_H 27.2083 kJ/mol # Calculated enthalpy of reaction ZnCl2(NH3)2
+#         Enthalpy of formation:        -677.427 kJ/mol
         -analytic -5.9409e+1 -2.2698e-2 -2.9178e+2 2.4308e+1 -4.9341e+0
 #       -Range:  0-200
 
 ZnCl2(NH3)4
        ZnCl2(NH3)4 = Zn+2 + 2 Cl- + 4 NH3
         log_k -6.6955
-	-delta_H 56.2004 kJ/mol # Calculated enthalpy of reaction ZnCl2(NH3)4
-#	Enthalpy of formation:	-869.093 kJ/mol
+          -delta_H 56.2004 kJ/mol # Calculated enthalpy of reaction ZnCl2(NH3)4
+#         Enthalpy of formation:        -869.093 kJ/mol
         -analytic -9.9769e+1 -1.9793e-2 4.2916e+2 3.9412e+1 7.3223e+0
 #       -Range:  0-200
 
 ZnCl2(NH3)6
        ZnCl2(NH3)6 = Zn+2 + 2 Cl- + 6 NH3
         log_k -4.7311
-	-delta_H 77.4225 kJ/mol # Calculated enthalpy of reaction ZnCl2(NH3)6
-#	Enthalpy of formation:	-1052.99 kJ/mol
+          -delta_H 77.4225 kJ/mol # Calculated enthalpy of reaction ZnCl2(NH3)6
+#         Enthalpy of formation:        -1052.99 kJ/mol
         -analytic -1.3984e+2 -1.6896e-2 1.5559e+3 5.4524e+1 2.647e+1
 #       -Range:  0-200
 
 ZnCr2O4
        ZnCr2O4 + 8 H+ = Zn+2 + 2 Cr+3 + 4 H2O
         log_k 7.9161
-	-delta_H -221.953 kJ/mol # Calculated enthalpy of reaction ZnCr2O4
-#	Enthalpy of formation:	-370.88 kcal/mol
+          -delta_H -221.953 kJ/mol # Calculated enthalpy of reaction ZnCr2O4
+#         Enthalpy of formation:        -370.88 kcal/mol
         -analytic -1.7603e+2 -1.0217e-2 1.7414e+4 5.1966e+1 2.9577e+2
 #       -Range:  0-200
 
 ZnF2
        ZnF2 = Zn+2 + 2 F-
         log_k -0.4418
-	-delta_H -59.8746 kJ/mol # Calculated enthalpy of reaction ZnF2
-#	Enthalpy of formation:	-764.206 kJ/mol
+          -delta_H -59.8746 kJ/mol # Calculated enthalpy of reaction ZnF2
+#         Enthalpy of formation:        -764.206 kJ/mol
         -analytic -2.6085e+2 -8.4594e-2 9.024e+3 1.0318e+2 1.4089e+2
 #       -Range:  0-300
 
 ZnI2
        ZnI2 = Zn+2 + 2 I-
         log_k 7.3885
-	-delta_H -59.2332 kJ/mol # Calculated enthalpy of reaction ZnI2
-#	Enthalpy of formation:	-207.957 kJ/mol
+          -delta_H -59.2332 kJ/mol # Calculated enthalpy of reaction ZnI2
+#         Enthalpy of formation:        -207.957 kJ/mol
         -analytic -1.6472e+1 -2.5573e-2 2.0796e+3 9.9013e+0 3.532e+1
 #       -Range:  0-200
 
 ZnSO4
        ZnSO4 = SO4-2 + Zn+2
         log_k 3.5452
-	-delta_H -80.132 kJ/mol # Calculated enthalpy of reaction ZnSO4
-#	Enthalpy of formation:	-982.855 kJ/mol
+          -delta_H -80.132 kJ/mol # Calculated enthalpy of reaction ZnSO4
+#         Enthalpy of formation:        -982.855 kJ/mol
         -analytic 6.9905e+0 -1.8046e-2 2.2566e+3 -2.2819e+0 3.8318e+1
 #       -Range:  0-200
 
 ZnSO4:6H2O
        ZnSO4:6H2O = SO4-2 + Zn+2 + 6 H2O
         log_k -1.6846
-	-delta_H -0.412008 kJ/mol # Calculated enthalpy of reaction ZnSO4:6H2O
-#	Enthalpy of formation:	-2777.61 kJ/mol
+          -delta_H -0.412008 kJ/mol # Calculated enthalpy of reaction ZnSO4:6H2O
+#         Enthalpy of formation:        -2777.61 kJ/mol
         -analytic -1.4506e+2 -1.8736e-2 5.2179e+3 5.3121e+1 8.8657e+1
 #       -Range:  0-200
 
 ZnSO4:7H2O
        ZnSO4:7H2O = SO4-2 + Zn+2 + 7 H2O
         log_k -1.8683
-	-delta_H 14.0417 kJ/mol # Calculated enthalpy of reaction ZnSO4:7H2O
-#	Enthalpy of formation:	-3077.9 kJ/mol
+          -delta_H 14.0417 kJ/mol # Calculated enthalpy of reaction ZnSO4:7H2O
+#         Enthalpy of formation:        -3077.9 kJ/mol
         -analytic -1.6943e+2 -1.8833e-2 5.6484e+3 6.2326e+1 9.5975e+1
 #       -Range:  0-200
 
 ZnSO4:H2O
        ZnSO4:H2O = H2O + SO4-2 + Zn+2
         log_k -0.5383
-	-delta_H -44.2824 kJ/mol # Calculated enthalpy of reaction ZnSO4:H2O
-#	Enthalpy of formation:	-1304.54 kJ/mol
+          -delta_H -44.2824 kJ/mol # Calculated enthalpy of reaction ZnSO4:H2O
+#         Enthalpy of formation:        -1304.54 kJ/mol
         -analytic -1.7908e+1 -1.8228e-2 1.5811e+3 7.0677e+0 2.6856e+1
 #       -Range:  0-200
 
 ZnSeO3:H2O
        ZnSeO3:H2O = H2O + SeO3-2 + Zn+2
         log_k -6.7408
-	-delta_H -17.9056 kJ/mol # Calculated enthalpy of reaction ZnSeO3:H2O
-#	Enthalpy of formation:	-930.511 kJ/mol
+          -delta_H -17.9056 kJ/mol # Calculated enthalpy of reaction ZnSeO3:H2O
+#         Enthalpy of formation:        -930.511 kJ/mol
         -analytic -1.8569e+1 -1.9929e-2 6.4377e+1 7.0892e+0 1.0996e+0
 #       -Range:  0-200
 
 Zoisite
         Ca2Al3(SiO4)3OH + 13 H+ = 2 Ca+2 + 3 Al+3 + 3 SiO2 + 7 H2O
         log_k 43.3017
-	-delta_H -458.131 kJ/mol # Calculated enthalpy of reaction Zoisite
-#	Enthalpy of formation:	-1643.69 kcal/mol
+          -delta_H -458.131 kJ/mol # Calculated enthalpy of reaction Zoisite
+#         Enthalpy of formation:        -1643.69 kcal/mol
         -analytic 2.5321e+0 -3.5886e-2 1.9902e+4 -6.2443e+0 3.1055e+2
 #       -Range:  0-300
 
 Zr
        Zr + 2 H+ + O2 = Zr(OH)2+2
         log_k 177.6471
-	-delta_H -1078.71 kJ/mol # Calculated enthalpy of reaction Zr
-#	Enthalpy of formation:	0 kJ/mol
+          -delta_H -1078.71 kJ/mol # Calculated enthalpy of reaction Zr
+#         Enthalpy of formation:        0 kJ/mol
         -analytic -2.836e+1 -1.5214e-2 5.8045e+4 7.8012e+0 -3.0657e+5
 #       -Range:  0-300
 
 ZrB2
        ZrB2 + 3 H+ + 2 H2O + 0.5 O2 = B(OH)3 + BH4- + Zr+4
         log_k 103.4666
-	-delta_H 0 # Not possible to calculate enthalpy of reaction ZrB2
-#	Enthalpy of formation:	-326.628 kJ/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction ZrB2
+#         Enthalpy of formation:        -326.628 kJ/mol
 
 ZrC
        ZrC + 3 H+ + 2 O2 = H2O + HCO3- + Zr+4
         log_k 207.0906
-	-delta_H 0 # Not possible to calculate enthalpy of reaction ZrC
-#	Enthalpy of formation:	-203.008 kJ/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction ZrC
+#         Enthalpy of formation:        -203.008 kJ/mol
 
 ZrCl
        ZrCl + 3 H+ + 0.75 O2 = Cl- + Zr+4 + 1.5 H2O
         log_k 130.945
-	-delta_H 0 # Not possible to calculate enthalpy of reaction ZrCl
-#	Enthalpy of formation:	-303.211 kJ/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction ZrCl
+#         Enthalpy of formation:        -303.211 kJ/mol
 
 ZrCl2
        ZrCl2 + 2 H+ + 0.5 O2 = H2O + Zr+4 + 2 Cl-
         log_k 96.3205
-	-delta_H 0 # Not possible to calculate enthalpy of reaction ZrCl2
-#	Enthalpy of formation:	-531.021 kJ/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction ZrCl2
+#         Enthalpy of formation:        -531.021 kJ/mol
 
 ZrCl3
        ZrCl3 + H+ + 0.25 O2 = 0.5 H2O + Zr+4 + 3 Cl-
         log_k 62.4492
-	-delta_H 0 # Not possible to calculate enthalpy of reaction ZrCl3
-#	Enthalpy of formation:	-754.997 kJ/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction ZrCl3
+#         Enthalpy of formation:        -754.997 kJ/mol
 
 ZrCl4
        ZrCl4 = Zr+4 + 4 Cl-
         log_k 27.9824
-	-delta_H 0 # Not possible to calculate enthalpy of reaction ZrCl4
-#	Enthalpy of formation:	-980.762 kJ/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction ZrCl4
+#         Enthalpy of formation:        -980.762 kJ/mol
 
 ZrF4(beta)
        ZrF4 = Zr+4 + 4 F-
         log_k -27.7564
-	-delta_H 0 # Not possible to calculate enthalpy of reaction ZrF4(beta)
-#	Enthalpy of formation:	-1911.26 kJ/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction ZrF4(beta)
+#         Enthalpy of formation:        -1911.26 kJ/mol
 
 ZrH2
        ZrH2 + 4 H+ + 1.5 O2 = Zr+4 + 3 H2O
         log_k 198.3224
-	-delta_H 0 # Not possible to calculate enthalpy of reaction ZrH2
-#	Enthalpy of formation:	-168.946 kJ/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction ZrH2
+#         Enthalpy of formation:        -168.946 kJ/mol
 
 ZrN
        ZrN + 4 H+ + 0.25 O2 = 0.5 H2O + NH3 + Zr+4
         log_k 59.1271
-	-delta_H 0 # Not possible to calculate enthalpy of reaction ZrN
-#	Enthalpy of formation:	-365 kJ/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction ZrN
+#         Enthalpy of formation:        -365 kJ/mol
 
 O-phthalic_acid
        H2O_phthalate = O_phthalate-2 + 2 H+
         log_k -9.7755
-	-delta_H 0 # Not possible to calculate enthalpy of reaction O-phthalic_acid
-#	Enthalpy of formation:	-186.88 kJ/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction O-phthalic_acid
+#         Enthalpy of formation:        -186.88 kJ/mol
         -analytic 7.345e+1 1.9477e-2 -3.6511e+3 -3.1035e+1 -6.2027e+1
 #       -Range:  0-200
 Br2(l)
        Br2 + H2O = 0.5 O2 + 2 Br- + 2 H+
         log_k -6.5419
-	-delta_H 36.7648 kJ/mol # Calculated enthalpy of reaction Br2(l)
-#	Enthalpy of formation:	0 kJ/mol
+          -delta_H 36.7648 kJ/mol # Calculated enthalpy of reaction Br2(l)
+#         Enthalpy of formation:        0 kJ/mol
         -analytic -1.5875e+2 -5.8039e-2 1.5583e+3 6.6381e+1 2.4362e+1
 #       -Range:  0-300
 
 Hg(l)
        Hg + 2 H+ + 0.5 O2 = H2O + Hg+2
         log_k 14.1505
-	-delta_H -109.608 kJ/mol # Calculated enthalpy of reaction Hg(l)
-#	Enthalpy of formation:	0 kcal/mol
+          -delta_H -109.608 kJ/mol # Calculated enthalpy of reaction Hg(l)
+#         Enthalpy of formation:        0 kcal/mol
         -analytic -6.6462e+1 -1.8504e-2 7.3141e+3 2.4888e+1 1.1415e+2
 #       -Range:  0-300
 
 Ag(g)
         Ag + H+ + 0.25 O2 = 0.5 H2O + Ag+
         log_k 51.0924
-	-delta_H -319.035 kJ/mol # Calculated enthalpy of reaction Ag(g)
-#	Enthalpy of formation:	284.9 kJ/mol
+          -delta_H -319.035 kJ/mol # Calculated enthalpy of reaction Ag(g)
+#         Enthalpy of formation:        284.9 kJ/mol
         -analytic -5.8006e+0 1.7178e-3 1.6809e+4 0e+0 0e+0
 #       -Range:  0-200
 
 Al(g)
         Al + 3 H+ + 0.75 O2 = Al+3 + 1.5 H2O
         log_k 200.6258
-	-delta_H -1288.06 kJ/mol # Calculated enthalpy of reaction Al(g)
-#	Enthalpy of formation:	330 kJ/mol
+          -delta_H -1288.06 kJ/mol # Calculated enthalpy of reaction Al(g)
+#         Enthalpy of formation:        330 kJ/mol
         -analytic 9.6402e+0 -6.9301e-3 6.527e+4 -1.0461e+1 1.1084e+3
 #       -Range:  0-200
 
 Am(g)
         Am + 3 H+ + 0.75 O2 = Am+3 + 1.5 H2O
         log_k 211.7865
-	-delta_H -1320.16 kJ/mol # Calculated enthalpy of reaction Am(g)
-#	Enthalpy of formation:	283.8 kJ/mol
+          -delta_H -1320.16 kJ/mol # Calculated enthalpy of reaction Am(g)
+#         Enthalpy of formation:        283.8 kJ/mol
         -analytic -1.4236e+1 -8.756e-3 6.8166e+4 0e+0 0e+0
 #       -Range:  0-300
 
 AmF3(g)
         AmF3 = Am+3 + 3 F-
         log_k 49.8631
-	-delta_H -455.843 kJ/mol # Calculated enthalpy of reaction AmF3(g)
-#	Enthalpy of formation:	-1166.9 kJ/mol
+          -delta_H -455.843 kJ/mol # Calculated enthalpy of reaction AmF3(g)
+#         Enthalpy of formation:        -1166.9 kJ/mol
         -analytic -4.7209e+1 -3.644e-2 2.2278e+4 1.3418e+1 3.7833e+2
 #       -Range:  0-200
 
 Ar(g)
         Ar = Ar
         log_k -2.8587
-	-delta_H -12.0081 kJ/mol # Calculated enthalpy of reaction Ar(g)
-#	Enthalpy of formation:	0 kcal/mol
+          -delta_H -12.0081 kJ/mol # Calculated enthalpy of reaction Ar(g)
+#         Enthalpy of formation:        0 kcal/mol
         -analytic -7.4387e+0 7.8991e-3 0e+0 0e+0 1.983e+5
 #       -Range:  0-300
 
 B(g)
         B + 1.5 H2O + 0.75 O2 = B(OH)3
         log_k 200.843
-	-delta_H -1201.68 kJ/mol # Calculated enthalpy of reaction B(g)
-#	Enthalpy of formation:	565 kJ/mol
+          -delta_H -1201.68 kJ/mol # Calculated enthalpy of reaction B(g)
+#         Enthalpy of formation:        565 kJ/mol
         -analytic 1.0834e+2 1.0606e-2 5.815e+4 -4.272e+1 9.8743e+2
 #       -Range:  0-200
 
 BF3(g)
         BF3 + 3 H2O = B(OH)3 + 3 F- + 3 H+
         log_k -2.9664
-	-delta_H -87.0627 kJ/mol # Calculated enthalpy of reaction BF3(g)
-#	Enthalpy of formation:	-1136 kJ/mol
+          -delta_H -87.0627 kJ/mol # Calculated enthalpy of reaction BF3(g)
+#         Enthalpy of formation:        -1136 kJ/mol
         -analytic 5.2848e+1 -2.4617e-2 -1.8159e+2 -1.935e+1 -3.1018e+0
 #       -Range:  0-200
 
 Be(g)
         Be + 2 H+ + 0.5 O2 = Be+2 + H2O
         log_k 361.9343
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Be(g)
-#	Enthalpy of formation:	0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Be(g)
+#         Enthalpy of formation:        0 kcal/mol
 
 Br2(g)
         Br2 + H2O = 0.5 O2 + 2 Br- + 2 H+
         log_k -5.9979
-	-delta_H 5.85481 kJ/mol # Calculated enthalpy of reaction Br2(g)
-#	Enthalpy of formation:	30.91 kJ/mol
+          -delta_H 5.85481 kJ/mol # Calculated enthalpy of reaction Br2(g)
+#         Enthalpy of formation:        30.91 kJ/mol
         -analytic -3.2403e+0 -1.7609e-2 -1.4941e+3 3.03e+0 -2.537e+1
 #       -Range:  0-200
 
 C(g)
         C + H2O + O2 = H+ + HCO3-
         log_k 181.7723
-	-delta_H -1108.64 kJ/mol # Calculated enthalpy of reaction C(g)
-#	Enthalpy of formation:	716.68 kJ/mol
+          -delta_H -1108.64 kJ/mol # Calculated enthalpy of reaction C(g)
+#         Enthalpy of formation:        716.68 kJ/mol
         -analytic 1.0485e+2 1.7907e-3 5.2768e+4 -4.0661e+1 8.9605e+2
 #       -Range:  0-200
 
 Ethylene(g)
         Ethylene = Ethylene
         log_k -2.3236
-	-delta_H -16.4431 kJ/mol # Calculated enthalpy of reaction Ethylene(g)
-#	Enthalpy of formation:	12.5 kcal/mol
+          -delta_H -16.4431 kJ/mol # Calculated enthalpy of reaction Ethylene(g)
+#         Enthalpy of formation:        12.5 kcal/mol
         -analytic -7.5368e+0 8.4676e-3 0e+0 0e+0 2.3971e+5
 #       -Range:  0-300
 
 CH4(g)
         CH4 = CH4
         log_k -2.8502
-	-delta_H -13.0959 kJ/mol # Calculated enthalpy of reaction CH4(g)
-#	Enthalpy of formation:	-17.88 kcal/mol
+          -delta_H -13.0959 kJ/mol # Calculated enthalpy of reaction CH4(g)
+#         Enthalpy of formation:        -17.88 kcal/mol
         -analytic -2.4027e+1 4.7146e-3 3.7227e+2 6.4264e+0 2.3362e+5
 #       -Range:  0-300
 
@@ -18160,66 +18160,66 @@ CO(g)
 #        log_k           38.6934
 #        -analytic -6.1217e+001 -3.1388e-002 1.5283e+004 2.3433e+001 2.3850e+002
 #       -Range:  0-300
-	CO = CO
-	log_k -3.0068
-	-delta_H -10.4349 kJ/mol # Calculated enthalpy of reaction CO(g)
-#	Enthalpy of formation:	-26.416 kcal/mol
-	-analytic -8.0849e+0 9.2114e-3 0e+0 0e+0 2.0813e+5
+          CO = CO
+          log_k -3.0068
+          -delta_H -10.4349 kJ/mol # Calculated enthalpy of reaction CO(g)
+#         Enthalpy of formation:        -26.416 kcal/mol
+          -analytic -8.0849e+0 9.2114e-3 0e+0 0e+0 2.0813e+5
 #       -Range:  0-300
 
 CO2(g)
         CO2 + H2O = H+ + HCO3-
         log_k -7.8136
-	-delta_H -10.5855 kJ/mol # Calculated enthalpy of reaction CO2(g)
-#	Enthalpy of formation:	-94.051 kcal/mol
+          -delta_H -10.5855 kJ/mol # Calculated enthalpy of reaction CO2(g)
+#         Enthalpy of formation:        -94.051 kcal/mol
         -analytic -8.5938e+1 -3.0431e-2 2.0702e+3 3.2427e+1 3.2328e+1
 #       -Range:  0-300
 
 Ca(g)
         Ca + 2 H+ + 0.5 O2 = Ca+2 + H2O
         log_k 165.0778
-	-delta_H -1000.65 kJ/mol # Calculated enthalpy of reaction Ca(g)
-#	Enthalpy of formation:	177.8 kJ/mol
+          -delta_H -1000.65 kJ/mol # Calculated enthalpy of reaction Ca(g)
+#         Enthalpy of formation:        177.8 kJ/mol
         -analytic -7.3029e+0 -4.8208e-3 5.1822e+4 0e+0 0e+0
 #       -Range:  0-200
 
 Cd(g)
         Cd + 2 H+ + 0.5 O2 = Cd+2 + H2O
         log_k 70.1363
-	-delta_H -467.469 kJ/mol # Calculated enthalpy of reaction Cd(g)
-#	Enthalpy of formation:	111.8 kJ/mol
+          -delta_H -467.469 kJ/mol # Calculated enthalpy of reaction Cd(g)
+#         Enthalpy of formation:        111.8 kJ/mol
         -analytic -9.8665e+0 -3.0921e-3 2.4126e+4 0e+0 0e+0
 #       -Range:  0-200
 
 Cl2(g)
         Cl2 + H2O = 0.5 O2 + 2 Cl- + 2 H+
         log_k 3.0004
-	-delta_H -54.3878 kJ/mol # Calculated enthalpy of reaction Cl2(g)
-#	Enthalpy of formation:	0 kJ/mol
+          -delta_H -54.3878 kJ/mol # Calculated enthalpy of reaction Cl2(g)
+#         Enthalpy of formation:        0 kJ/mol
         -analytic -1.9456e+1 -2.1491e-2 2.0652e+3 8.8629e+0 3.5076e+1
 #       -Range:  0-200
 
 Cs(g)
         Cs + H+ + 0.25 O2 = 0.5 H2O + Cs+
         log_k 81.2805
-	-delta_H -474.413 kJ/mol # Calculated enthalpy of reaction Cs(g)
-#	Enthalpy of formation:	76.5 kJ/mol
+          -delta_H -474.413 kJ/mol # Calculated enthalpy of reaction Cs(g)
+#         Enthalpy of formation:        76.5 kJ/mol
         -analytic 4.1676e+1 9.1952e-3 2.3401e+4 -1.6824e+1 3.9736e+2
 #       -Range:  0-200
 
 Cu(g)
         Cu + 2 H+ + 0.5 O2 = Cu+2 + H2O
         log_k 83.6618
-	-delta_H -551.483 kJ/mol # Calculated enthalpy of reaction Cu(g)
-#	Enthalpy of formation:	337.4 kJ/mol
+          -delta_H -551.483 kJ/mol # Calculated enthalpy of reaction Cu(g)
+#         Enthalpy of formation:        337.4 kJ/mol
         -analytic -1.1249e+1 -2.7585e-3 2.8541e+4 0e+0 0e+0
 #       -Range:  0-200
 
 F2(g)
         F2 + H2O = 0.5 O2 + 2 F- + 2 H+
         log_k 55.7197
-	-delta_H -390.924 kJ/mol # Calculated enthalpy of reaction F2(g)
-#	Enthalpy of formation:	0 kJ/mol
+          -delta_H -390.924 kJ/mol # Calculated enthalpy of reaction F2(g)
+#         Enthalpy of formation:        0 kJ/mol
         -analytic -3.2664e+1 -2.1035e-2 1.9974e+4 1.1174e+1 3.392e+2
 #       -Range:  0-200
 
@@ -18228,120 +18228,120 @@ H2(g)
 #        log_k           43.0016
 #        -analytic -1.1609e+001 -3.7580e-003 1.5068e+004 2.4198e+000 -7.0997e+004
 #       -Range:  0-300
-	H2 = H2
-	log_k -3.105
-	-delta_H -4.184 kJ/mol # Calculated enthalpy of reaction H2(g)
-#	Enthalpy of formation:	0 kcal/mol
-	-analytic -9.3114e+0 4.6473e-3 -4.9335e+1 1.4341e+0 1.2815e+5
-#	-Range:	0-300
+          H2 = H2
+          log_k -3.105
+          -delta_H -4.184 kJ/mol # Calculated enthalpy of reaction H2(g)
+#         Enthalpy of formation:        0 kcal/mol
+          -analytic -9.3114e+0 4.6473e-3 -4.9335e+1 1.4341e+0 1.2815e+5
+#         -Range:   0-300
 
 H2O(g)
         H2O = H2O
         log_k 1.5854
-	-delta_H -43.4383 kJ/mol # Calculated enthalpy of reaction H2O(g)
-#	Enthalpy of formation:	-57.935 kcal/mol
+          -delta_H -43.4383 kJ/mol # Calculated enthalpy of reaction H2O(g)
+#         Enthalpy of formation:        -57.935 kcal/mol
         -analytic -1.4782e+1 1.0752e-3 2.7519e+3 2.7548e+0 4.2945e+1
 #       -Range:  0-300
 
 H2S(g)
         H2S = H+ + HS-
         log_k -7.9759
-	-delta_H 4.5229 kJ/mol # Calculated enthalpy of reaction H2S(g)
-#	Enthalpy of formation:	-4.931 kcal/mol
+          -delta_H 4.5229 kJ/mol # Calculated enthalpy of reaction H2S(g)
+#         Enthalpy of formation:        -4.931 kcal/mol
         -analytic -9.7354e+1 -3.1576e-2 1.8285e+3 3.744e+1 2.856e+1
 #       -Range:  0-300
 
 HBr(g)
         HBr = Br- + H+
         log_k 8.8815
-	-delta_H -85.2134 kJ/mol # Calculated enthalpy of reaction HBr(g)
-#	Enthalpy of formation:	-36.29 kJ/mol
+          -delta_H -85.2134 kJ/mol # Calculated enthalpy of reaction HBr(g)
+#         Enthalpy of formation:        -36.29 kJ/mol
         -analytic 8.1303e+0 -6.6641e-3 3.3951e+3 -3.4973e+0 5.7651e+1
 #       -Range:  0-200
 
 HCl(g)
         HCl = Cl- + H+
         log_k 6.3055
-	-delta_H -74.7697 kJ/mol # Calculated enthalpy of reaction HCl(g)
-#	Enthalpy of formation:	-92.31 kJ/mol
+          -delta_H -74.7697 kJ/mol # Calculated enthalpy of reaction HCl(g)
+#         Enthalpy of formation:        -92.31 kJ/mol
         -analytic -2.8144e-1 -8.6776e-3 3.0668e+3 -4.5105e-1 5.2078e+1
 #       -Range:  0-200
 
 HF(g)
         HF = F- + H+
         log_k 1.1126
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Hf(g)
-#	Enthalpy of formation:	619.234 kJ/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Hf(g)
+#         Enthalpy of formation:        619.234 kJ/mol
         -analytic -8.5783e+0 -8.844e-3 2.6279e+3 1.418e+0 4.4628e+1
 #       -Range:  0-200
 
 HI(g)
         HI = H+ + I-
         log_k 9.3944
-	-delta_H -83.4024 kJ/mol # Calculated enthalpy of reaction HI(g)
-#	Enthalpy of formation:	26.5 kJ/mol
+          -delta_H -83.4024 kJ/mol # Calculated enthalpy of reaction HI(g)
+#         Enthalpy of formation:        26.5 kJ/mol
         -analytic 5.825e-3 -8.7146e-3 3.5728e+3 0e+0 0e+0
 #       -Range:  0-200
 
 He(g)
         He = He
         log_k -3.4143
-	-delta_H -0.6276 kJ/mol # Calculated enthalpy of reaction He(g)
-#	Enthalpy of formation:	0 kcal/mol
+          -delta_H -0.6276 kJ/mol # Calculated enthalpy of reaction He(g)
+#         Enthalpy of formation:        0 kcal/mol
         -analytic -1.3402e+1 4.6358e-3 1.8295e+2 2.807e+0 9.3373e+4
 #       -Range:  0-300
 
 Hf(g)
         Hf + 4 H+ + O2 = Hf+4 + 2 H2O
         log_k 290.9782
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Hf(g)
-#	Enthalpy of formation:	0 kJ/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Hf(g)
+#         Enthalpy of formation:        0 kJ/mol
 
 Hg(g)
         Hg + 2 H+ + 0.5 O2 = H2O + Hg+2
         log_k 19.729
-	-delta_H -170.988 kJ/mol # Calculated enthalpy of reaction Hg(g)
-#	Enthalpy of formation:	61.38 kJ/mol
+          -delta_H -170.988 kJ/mol # Calculated enthalpy of reaction Hg(g)
+#         Enthalpy of formation:        61.38 kJ/mol
         -analytic -1.6232e+1 -3.2863e-3 8.9831e+3 2.7505e+0 1.5255e+2
 #       -Range:  0-200
 
 I2(g)
         I2 + H2O = 0.5 O2 + 2 H+ + 2 I-
         log_k -21.4231
-	-delta_H 103.547 kJ/mol # Calculated enthalpy of reaction I2(g)
-#	Enthalpy of formation:	62.42 kJ/mol
+          -delta_H 103.547 kJ/mol # Calculated enthalpy of reaction I2(g)
+#         Enthalpy of formation:        62.42 kJ/mol
         -analytic -2.0271e+1 -2.189e-2 -6.0267e+3 1.0339e+1 -1.0233e+2
 #       -Range:  0-200
 
 K(g)
         K + H+ + 0.25 O2 = 0.5 H2O + K+
         log_k 81.5815
-	-delta_H -481.055 kJ/mol # Calculated enthalpy of reaction K(g)
-#	Enthalpy of formation:	89 kJ/mol
+          -delta_H -481.055 kJ/mol # Calculated enthalpy of reaction K(g)
+#         Enthalpy of formation:        89 kJ/mol
         -analytic 1.0278e+1 3.07e-3 2.4729e+4 -5.0763e+0 4.1994e+2
 #       -Range:  0-200
 
 Kr(g)
         Kr = Kr
         log_k -2.6051
-	-delta_H -15.2716 kJ/mol # Calculated enthalpy of reaction Kr(g)
-#	Enthalpy of formation:	0 kcal/mol
+          -delta_H -15.2716 kJ/mol # Calculated enthalpy of reaction Kr(g)
+#         Enthalpy of formation:        0 kcal/mol
         -analytic -2.1251e+1 4.8308e-3 4.2971e+2 5.3591e+0 2.2304e+5
 #       -Range:  0-300
 
 Li(g)
         Li + H+ + 0.25 O2 = 0.5 H2O + Li+
         log_k 94.9423
-	-delta_H -577.639 kJ/mol # Calculated enthalpy of reaction Li(g)
-#	Enthalpy of formation:	159.3 kJ/mol
+          -delta_H -577.639 kJ/mol # Calculated enthalpy of reaction Li(g)
+#         Enthalpy of formation:        159.3 kJ/mol
         -analytic -2.5692e+1 -1.4385e-3 3.0936e+4 6.9899e+0 5.2535e+2
 #       -Range:  0-200
 
 Mg(g)
         Mg + 2 H+ + 0.5 O2 = H2O + Mg+2
         log_k 142.2494
-	-delta_H -892.831 kJ/mol # Calculated enthalpy of reaction Mg(g)
-#	Enthalpy of formation:	147.1 kJ/mol
+          -delta_H -892.831 kJ/mol # Calculated enthalpy of reaction Mg(g)
+#         Enthalpy of formation:        147.1 kJ/mol
         -analytic -1.347e+0 -7.7402e-4 4.5992e+4 -4.2207e+0 7.8101e+2
 #       -Range:  0-200
 
@@ -18350,453 +18350,453 @@ N2(g)
 #        log_k           -119.6473
 #        -analytic 2.4168e+001 1.6489e-002 -3.6869e+004 -1.1181e+001 2.3178e+005
 #       -Range:  0-300
-	N2 = N2
-	log_k -3.1864
-	-delta_H -10.4391 kJ/mol # Calculated enthalpy of reaction N2(g)
-#	Enthalpy of formation:	0 kcal/mol
+          N2 = N2
+          log_k -3.1864
+          -delta_H -10.4391 kJ/mol # Calculated enthalpy of reaction N2(g)
+#         Enthalpy of formation:        0 kcal/mol
         -analytic -7.6452e+0 7.9606e-3 0e+0 0e+0 1.8604e+5
 #       -Range:  0-300
 NH3(g)
         NH3 = NH3
         log_k 1.7966
-	-delta_H -35.2251 kJ/mol # Calculated enthalpy of reaction NH3(g)
-#	Enthalpy of formation:	-11.021 kcal/mol
+          -delta_H -35.2251 kJ/mol # Calculated enthalpy of reaction NH3(g)
+#         Enthalpy of formation:        -11.021 kcal/mol
         -analytic -1.8758e+1 3.367e-4 2.5113e+3 4.8619e+0 3.9192e+1
 #       -Range:  0-300
 
 NO(g)
         NO + 0.5 H2O + 0.25 O2 = H+ + NO2-
         log_k 0.7554
-	-delta_H -48.8884 kJ/mol # Calculated enthalpy of reaction NO(g)
-#	Enthalpy of formation:	90.241 kJ/mol
+          -delta_H -48.8884 kJ/mol # Calculated enthalpy of reaction NO(g)
+#         Enthalpy of formation:        90.241 kJ/mol
         -analytic 8.2147e+0 -1.2708e-1 -6.0593e+3 2.0504e+1 -9.4551e+1
 #       -Range:  0-300
 
 NO2(g)
         NO2 + 0.5 H2O + 0.25 O2 = H+ + NO3-
         log_k 8.3673
-	-delta_H -94.0124 kJ/mol # Calculated enthalpy of reaction NO2(g)
-#	Enthalpy of formation:	33.154 kJ/mol
+          -delta_H -94.0124 kJ/mol # Calculated enthalpy of reaction NO2(g)
+#         Enthalpy of formation:        33.154 kJ/mol
         -analytic 9.4389e+1 -2.7511e-1 -1.6783e+4 2.1127e+1 -2.6191e+2
 #       -Range:  0-300
 
 Na(g)
         Na + H+ + 0.25 O2 = 0.5 H2O + Na+
         log_k 80.864
-	-delta_H -487.685 kJ/mol # Calculated enthalpy of reaction Na(g)
-#	Enthalpy of formation:	107.5 kJ/mol
+          -delta_H -487.685 kJ/mol # Calculated enthalpy of reaction Na(g)
+#         Enthalpy of formation:        107.5 kJ/mol
         -analytic -6.0156e+0 2.4712e-3 2.5682e+4 0e+0 0e+0
 #       -Range:  0-200
 
 Ne(g)
         Ne = Ne
         log_k -3.3462
-	-delta_H -3.64008 kJ/mol # Calculated enthalpy of reaction Ne(g)
-#	Enthalpy of formation:	0 kcal/mol
+          -delta_H -3.64008 kJ/mol # Calculated enthalpy of reaction Ne(g)
+#         Enthalpy of formation:        0 kcal/mol
         -analytic -6.5169e+0 6.3991e-3 0e+0 0e+0 1.1271e+5
 #       -Range:  0-300
 
 O2(g)
         O2 = O2
         log_k -2.8983
-	-delta_H -12.1336 kJ/mol # Calculated enthalpy of reaction O2(g)
-#	Enthalpy of formation:	0 kcal/mol
+          -delta_H -12.1336 kJ/mol # Calculated enthalpy of reaction O2(g)
+#         Enthalpy of formation:        0 kcal/mol
         -analytic -7.5001e+0 7.8981e-3 0e+0 0e+0 2.0027e+5
 #       -Range:  0-300
 
 Pb(g)
         Pb + 2 H+ + 0.5 O2 = H2O + Pb+2
         log_k 75.609
-	-delta_H -474.051 kJ/mol # Calculated enthalpy of reaction Pb(g)
-#	Enthalpy of formation:	195.2 kJ/mol
+          -delta_H -474.051 kJ/mol # Calculated enthalpy of reaction Pb(g)
+#         Enthalpy of formation:        195.2 kJ/mol
         -analytic 2.5752e+1 2.1307e-3 2.3397e+4 -1.1825e+1 3.973e+2
 #       -Range:  0-200
 
 Rb(g)
         Rb + H+ + 0.25 O2 = 0.5 H2O + Rb+
         log_k 80.4976
-	-delta_H -471.909 kJ/mol # Calculated enthalpy of reaction Rb(g)
-#	Enthalpy of formation:	80.9 kJ/mol
+          -delta_H -471.909 kJ/mol # Calculated enthalpy of reaction Rb(g)
+#         Enthalpy of formation:        80.9 kJ/mol
         -analytic 2.6839e+1 5.9775e-3 2.372e+4 -1.1189e+1 4.0279e+2
 #       -Range:  0-200
 
 Rn(g)
         Rn = Rn
         log_k -2.0451
-	-delta_H -20.92 kJ/mol # Calculated enthalpy of reaction Rn(g)
-#	Enthalpy of formation:	0 kcal/mol
+          -delta_H -20.92 kJ/mol # Calculated enthalpy of reaction Rn(g)
+#         Enthalpy of formation:        0 kcal/mol
         -analytic -3.0258e+1 4.9893e-3 1.4118e+2 8.8798e+0 3.8095e+5
 #       -Range:  0-300
 
 RuCl3(g)
         RuCl3 = Ru+3 + 3 Cl-
         log_k 41.5503
-	-delta_H 0 # Not possible to calculate enthalpy of reaction RuCl3(g)
-#	Enthalpy of formation:	16.84 kJ/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction RuCl3(g)
+#         Enthalpy of formation:        16.84 kJ/mol
 
 RuO3(g)
         RuO3 + H2O = RuO4-2 + 2 H+
         log_k 2.3859
-	-delta_H -100.369 kJ/mol # Calculated enthalpy of reaction RuO3(g)
-#	Enthalpy of formation:	-70.868 kJ/mol
+          -delta_H -100.369 kJ/mol # Calculated enthalpy of reaction RuO3(g)
+#         Enthalpy of formation:        -70.868 kJ/mol
         -analytic 1.1106e+2 1.7191e-2 6.8526e+2 -4.6922e+1 1.1598e+1
 #       -Range:  0-200
 
 S2(g)
         S2 + 2 H2O = 0.5 SO4-2 + 1.5 HS- + 2.5 H+
         log_k -7.1449
-	-delta_H -35.656 kJ/mol # Calculated enthalpy of reaction S2(g)
-#	Enthalpy of formation:	30.681 kcal/mol
+          -delta_H -35.656 kJ/mol # Calculated enthalpy of reaction S2(g)
+#         Enthalpy of formation:        30.681 kcal/mol
         -analytic -1.8815e+2 -7.7069e-2 4.8816e+3 7.5802e+1 7.6228e+1
 #       -Range:  0-300
 
 SO2(g)
-	SO2 = SO2
-	log_k 0.17
-	-delta_H 0 # Not possible to calculate enthalpy of reaction SO2(g)
-#	Enthalpy of formation:	0 kcal/mol
-	-analytic -2.0205e+1 2.8861e-3 1.4862e+3 5.2958e+0 1.2721e+5
+          SO2 = SO2
+          log_k 0.17
+          -delta_H 0 # Not possible to calculate enthalpy of reaction SO2(g)
+#         Enthalpy of formation:        0 kcal/mol
+          -analytic -2.0205e+1 2.8861e-3 1.4862e+3 5.2958e+0 1.2721e+5
 #       -Range:  0-300
 
 Si(g)
         Si + O2 = SiO2
         log_k 219.9509
-	-delta_H -1315.57 kJ/mol # Calculated enthalpy of reaction Si(g)
-#	Enthalpy of formation:	450 kJ/mol
+          -delta_H -1315.57 kJ/mol # Calculated enthalpy of reaction Si(g)
+#         Enthalpy of formation:        450 kJ/mol
         -analytic 4.1998e+2 8.0113e-2 5.4468e+4 -1.6433e+2 9.248e+2
 #       -Range:  0-200
 
 SiF4(g)
         SiF4 + 2 H2O = SiO2 + 4 F- + 4 H+
         log_k -15.1931
-	-delta_H -32.4123 kJ/mol # Calculated enthalpy of reaction SiF4(g)
-#	Enthalpy of formation:	-1615 kJ/mol
+          -delta_H -32.4123 kJ/mol # Calculated enthalpy of reaction SiF4(g)
+#         Enthalpy of formation:        -1615 kJ/mol
         -analytic 3.4941e+2 3.3668e-2 -1.278e+4 -1.341e+2 -2.1714e+2
 #       -Range:  0-200
 
 Sn(g)
         Sn + 2 H+ + 0.5 O2 = H2O + Sn+2
         log_k 94.5019
-	-delta_H -589.758 kJ/mol # Calculated enthalpy of reaction Sn(g)
-#	Enthalpy of formation:	301.2 kJ/mol
+          -delta_H -589.758 kJ/mol # Calculated enthalpy of reaction Sn(g)
+#         Enthalpy of formation:        301.2 kJ/mol
         -analytic 1.4875e+1 -5.6877e-5 2.9728e+4 -8.1131e+0 5.0482e+2
 #       -Range:  0-200
 
 Tc2O7(g)
         Tc2O7 + H2O = 2 H+ + 2 TcO4-
         log_k 21.3593
-	-delta_H -158.131 kJ/mol # Calculated enthalpy of reaction Tc2O7(g)
-#	Enthalpy of formation:	-988.569 kJ/mol
+          -delta_H -158.131 kJ/mol # Calculated enthalpy of reaction Tc2O7(g)
+#         Enthalpy of formation:        -988.569 kJ/mol
         -analytic 7.414e+1 1.5668e-2 5.636e+3 -3.086e+1 9.5682e+1
 #       -Range:  0-200
 
 Th(g)
         Th + 4 H+ + O2 = Th+4 + 2 H2O
         log_k 307.8413
-	-delta_H -1930.56 kJ/mol # Calculated enthalpy of reaction Th(g)
-#	Enthalpy of formation:	602 kJ/mol
+          -delta_H -1930.56 kJ/mol # Calculated enthalpy of reaction Th(g)
+#         Enthalpy of formation:        602 kJ/mol
         -analytic 1.8496e+1 2.7318e-3 9.8807e+4 -1.7332e+1 1.6779e+3
 #       -Range:  0-200
 
 Ti(g)
         Ti + 2 H2O + O2 = Ti(OH)4
         log_k 224.351
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Ti(g)
-#	Enthalpy of formation:	473 kJ/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Ti(g)
+#         Enthalpy of formation:        473 kJ/mol
 
 TiBr4(g)
         TiBr4 + 4 H2O = Ti(OH)4 + 4 Br- + 4 H+
         log_k 36.6695
-	-delta_H 0 # Not possible to calculate enthalpy of reaction TiBr4(g)
-#	Enthalpy of formation:	-549.339 kJ/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction TiBr4(g)
+#         Enthalpy of formation:        -549.339 kJ/mol
 
 TiCl4(g)
         TiCl4 + 4 H2O = Ti(OH)4 + 4 Cl- + 4 H+
         log_k 28.0518
-	-delta_H 0 # Not possible to calculate enthalpy of reaction TiCl4(g)
-#	Enthalpy of formation:	-763.2 kJ/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction TiCl4(g)
+#         Enthalpy of formation:        -763.2 kJ/mol
 
 TiO(g)
         TiO + 2 H2O + 0.5 O2 = Ti(OH)4
         log_k 145.5711
-	-delta_H 0 # Not possible to calculate enthalpy of reaction TiO(g)
-#	Enthalpy of formation:	17.144 kJ/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction TiO(g)
+#         Enthalpy of formation:        17.144 kJ/mol
 
 U(g)
         U + 2 H+ + 1.5 O2 = H2O + UO2+2
         log_k 298.3441
-	-delta_H -1819.64 kJ/mol # Calculated enthalpy of reaction U(g)
-#	Enthalpy of formation:	533 kJ/mol
+          -delta_H -1819.64 kJ/mol # Calculated enthalpy of reaction U(g)
+#         Enthalpy of formation:        533 kJ/mol
         -analytic 3.7536e+1 -6.3804e-3 9.2048e+4 -1.8614e+1 1.4363e+3
 #       -Range:  0-300
 
 U2Cl10(g)
         U2Cl10 + 4 H2O = 2 UO2+ + 8 H+ + 10 Cl-
         log_k 82.7621
-	-delta_H -609.798 kJ/mol # Calculated enthalpy of reaction U2Cl10(g)
-#	Enthalpy of formation:	-1967.9 kJ/mol
+          -delta_H -609.798 kJ/mol # Calculated enthalpy of reaction U2Cl10(g)
+#         Enthalpy of formation:        -1967.9 kJ/mol
         -analytic -7.5513e+2 -3.007e-1 4.5824e+4 3.1267e+2 7.1526e+2
 #       -Range:  0-300
 
 U2Cl8(g)
         U2Cl8 = 2 U+4 + 8 Cl-
         log_k 82.4059
-	-delta_H -769.437 kJ/mol # Calculated enthalpy of reaction U2Cl8(g)
-#	Enthalpy of formation:	-1749.6 kJ/mol
+          -delta_H -769.437 kJ/mol # Calculated enthalpy of reaction U2Cl8(g)
+#         Enthalpy of formation:        -1749.6 kJ/mol
         -analytic -7.4441e+2 -2.6943e-1 5.4358e+4 2.9287e+2 8.4843e+2
 #       -Range:  0-300
 
 U2F10(g)
         U2F10 + 4 H2O = 2 UO2+ + 8 H+ + 10 F-
         log_k -12.2888
-	-delta_H -239.377 kJ/mol # Calculated enthalpy of reaction U2F10(g)
-#	Enthalpy of formation:	-4021 kJ/mol
+          -delta_H -239.377 kJ/mol # Calculated enthalpy of reaction U2F10(g)
+#         Enthalpy of formation:        -4021 kJ/mol
         -analytic -9.1542e+2 -3.204e-1 3.1047e+4 3.6143e+2 4.8473e+2
 #       -Range:  0-300
 
 UBr(g)
         UBr + O2 = Br- + UO2+
         log_k 224.8412
-	-delta_H -1381.5 kJ/mol # Calculated enthalpy of reaction UBr(g)
-#	Enthalpy of formation:	247 kJ/mol
+          -delta_H -1381.5 kJ/mol # Calculated enthalpy of reaction UBr(g)
+#         Enthalpy of formation:        247 kJ/mol
         -analytic -3.1193e+2 -6.3059e-2 8.7633e+4 1.1032e+2 -1.0104e+6
 #       -Range:  0-300
 
 UBr2(g)
         UBr2 + O2 = UO2+2 + 2 Br-
         log_k 192.6278
-	-delta_H -1218.87 kJ/mol # Calculated enthalpy of reaction UBr2(g)
-#	Enthalpy of formation:	-31 kJ/mol
+          -delta_H -1218.87 kJ/mol # Calculated enthalpy of reaction UBr2(g)
+#         Enthalpy of formation:        -31 kJ/mol
         -analytic -1.2277e+2 -6.4613e-2 6.4196e+4 4.8209e+1 1.0018e+3
 #       -Range:  0-300
 
 UBr3(g)
         UBr3 = U+3 + 3 Br-
         log_k 67.8918
-	-delta_H -489.61 kJ/mol # Calculated enthalpy of reaction UBr3(g)
-#	Enthalpy of formation:	-364 kJ/mol
+          -delta_H -489.61 kJ/mol # Calculated enthalpy of reaction UBr3(g)
+#         Enthalpy of formation:        -364 kJ/mol
         -analytic -2.5784e+2 -9.7583e-2 3.0225e+4 1.024e+2 4.7171e+2
 #       -Range:  0-300
 
 UBr4(g)
         UBr4 = U+4 + 4 Br-
         log_k 54.2926
-	-delta_H -467.113 kJ/mol # Calculated enthalpy of reaction UBr4(g)
-#	Enthalpy of formation:	-610.1 kJ/mol
+          -delta_H -467.113 kJ/mol # Calculated enthalpy of reaction UBr4(g)
+#         Enthalpy of formation:        -610.1 kJ/mol
         -analytic -3.5205e+2 -1.2867e-1 3.0898e+4 1.3781e+2 4.8223e+2
 #       -Range:  0-300
 
 UBr5(g)
         UBr5 + 2 H2O = UO2+ + 4 H+ + 5 Br-
         log_k 61.4272
-	-delta_H -423.222 kJ/mol # Calculated enthalpy of reaction UBr5(g)
-#	Enthalpy of formation:	-637.745 kJ/mol
+          -delta_H -423.222 kJ/mol # Calculated enthalpy of reaction UBr5(g)
+#         Enthalpy of formation:        -637.745 kJ/mol
         -analytic -3.4693e+2 -1.4298e-1 2.8151e+4 1.4406e+2 4.3938e+2
 #       -Range:  0-300
 
 UCl(g)
         UCl + O2 = Cl- + UO2+
         log_k 221.7887
-	-delta_H -1368.27 kJ/mol # Calculated enthalpy of reaction UCl(g)
-#	Enthalpy of formation:	188.2 kJ/mol
+          -delta_H -1368.27 kJ/mol # Calculated enthalpy of reaction UCl(g)
+#         Enthalpy of formation:        188.2 kJ/mol
         -analytic -4.1941e+1 -2.7879e-2 7.08e+4 1.3954e+1 1.1048e+3
 #       -Range:  0-300
 
 UCl2(g)
         UCl2 + O2 = UO2+2 + 2 Cl-
         log_k 183.7912
-	-delta_H -1178.03 kJ/mol # Calculated enthalpy of reaction UCl2(g)
-#	Enthalpy of formation:	-163 kJ/mol
+          -delta_H -1178.03 kJ/mol # Calculated enthalpy of reaction UCl2(g)
+#         Enthalpy of formation:        -163 kJ/mol
         -analytic -1.3677e+2 -6.7829e-2 6.2413e+4 5.31e+1 9.7394e+2
 #       -Range:  0-300
 
 UCl3(g)
         UCl3 = U+3 + 3 Cl-
         log_k 58.6335
-	-delta_H -453.239 kJ/mol # Calculated enthalpy of reaction UCl3(g)
-#	Enthalpy of formation:	-537.1 kJ/mol
+          -delta_H -453.239 kJ/mol # Calculated enthalpy of reaction UCl3(g)
+#         Enthalpy of formation:        -537.1 kJ/mol
         -analytic -2.7942e+2 -1.0243e-1 2.8859e+4 1.0982e+2 4.504e+2
 #       -Range:  0-300
 
 UCl4(g)
         UCl4 = U+4 + 4 Cl-
         log_k 46.3988
-	-delta_H -441.419 kJ/mol # Calculated enthalpy of reaction UCl4(g)
-#	Enthalpy of formation:	-818.1 kJ/mol
+          -delta_H -441.419 kJ/mol # Calculated enthalpy of reaction UCl4(g)
+#         Enthalpy of formation:        -818.1 kJ/mol
         -analytic -3.7971e+2 -1.3504e-1 3.0243e+4 1.4746e+2 4.7202e+2
 #       -Range:  0-300
 
 UCl5(g)
         UCl5 + 2 H2O = UO2+ + 4 H+ + 5 Cl-
         log_k 54.5311
-	-delta_H -406.349 kJ/mol # Calculated enthalpy of reaction UCl5(g)
-#	Enthalpy of formation:	-882.5 kJ/mol
+          -delta_H -406.349 kJ/mol # Calculated enthalpy of reaction UCl5(g)
+#         Enthalpy of formation:        -882.5 kJ/mol
         -analytic -3.8234e+2 -1.5109e-1 2.817e+4 1.5654e+2 4.3968e+2
 #       -Range:  0-300
 
 UCl6(g)
         UCl6 + 2 H2O = UO2+2 + 4 H+ + 6 Cl-
         log_k 63.4791
-	-delta_H -462.301 kJ/mol # Calculated enthalpy of reaction UCl6(g)
-#	Enthalpy of formation:	-987.5 kJ/mol
+          -delta_H -462.301 kJ/mol # Calculated enthalpy of reaction UCl6(g)
+#         Enthalpy of formation:        -987.5 kJ/mol
         -analytic -4.7128e+2 -1.9133e-1 3.2528e+4 1.9503e+2 5.0771e+2
 #       -Range:  0-300
 
 UF(g)
         UF + O2 = F- + UO2+
         log_k 206.2684
-	-delta_H -1296.34 kJ/mol # Calculated enthalpy of reaction UF(g)
-#	Enthalpy of formation:	-52 kJ/mol
+          -delta_H -1296.34 kJ/mol # Calculated enthalpy of reaction UF(g)
+#         Enthalpy of formation:        -52 kJ/mol
         -analytic -6.1248e+1 -3.036e-2 6.7619e+4 2.0095e+1 1.0551e+3
 #       -Range:  0-300
 
 UF2(g)
         UF2 + O2 = UO2+2 + 2 F-
         log_k 172.3563
-	-delta_H -1147.56 kJ/mol # Calculated enthalpy of reaction UF2(g)
-#	Enthalpy of formation:	-530 kJ/mol
+          -delta_H -1147.56 kJ/mol # Calculated enthalpy of reaction UF2(g)
+#         Enthalpy of formation:        -530 kJ/mol
         -analytic -4.3462e+2 -1.0881e-1 7.6778e+4 1.5835e+2 -8.8536e+5
 #       -Range:  0-300
 
 UF3(g)
         UF3 = U+3 + 3 F-
         log_k 47.2334
-	-delta_H -440.943 kJ/mol # Calculated enthalpy of reaction UF3(g)
-#	Enthalpy of formation:	-1054.2 kJ/mol
+          -delta_H -440.943 kJ/mol # Calculated enthalpy of reaction UF3(g)
+#         Enthalpy of formation:        -1054.2 kJ/mol
         -analytic -3.3058e+2 -1.0866e-1 2.9694e+4 1.2551e+2 4.6344e+2
 #       -Range:  0-300
 
 UF4(g)
         UF4 = U+4 + 4 F-
         log_k 14.598
-	-delta_H -331.39 kJ/mol # Calculated enthalpy of reaction UF4(g)
-#	Enthalpy of formation:	-1601.2 kJ/mol
+          -delta_H -331.39 kJ/mol # Calculated enthalpy of reaction UF4(g)
+#         Enthalpy of formation:        -1601.2 kJ/mol
         -analytic -4.4692e+2 -1.4314e-1 2.6427e+4 1.6791e+2 4.125e+2
 #       -Range:  0-300
 
 UF5(g)
         UF5 + 2 H2O = UO2+ + 4 H+ + 5 F-
         log_k 6.3801
-	-delta_H -220.188 kJ/mol # Calculated enthalpy of reaction UF5(g)
-#	Enthalpy of formation:	-1910 kJ/mol
+          -delta_H -220.188 kJ/mol # Calculated enthalpy of reaction UF5(g)
+#         Enthalpy of formation:        -1910 kJ/mol
         -analytic -4.6981e+2 -1.6177e-1 2.0986e+4 1.8345e+2 3.276e+2
 #       -Range:  0-300
 
 UF6(g)
         UF6 + 2 H2O = UO2+2 + 4 H+ + 6 F-
         log_k 18.2536
-	-delta_H -310.809 kJ/mol # Calculated enthalpy of reaction UF6(g)
-#	Enthalpy of formation:	-2148.6 kJ/mol
+          -delta_H -310.809 kJ/mol # Calculated enthalpy of reaction UF6(g)
+#         Enthalpy of formation:        -2148.6 kJ/mol
         -analytic -5.7661e+2 -2.0409e-1 2.768e+4 2.2743e+2 4.3209e+2
 #       -Range:  0-300
 
 UI(g)
         UI + O2 = I- + UO2+
         log_k 230.8161
-	-delta_H -1410.9 kJ/mol # Calculated enthalpy of reaction UI(g)
-#	Enthalpy of formation:	341 kJ/mol
+          -delta_H -1410.9 kJ/mol # Calculated enthalpy of reaction UI(g)
+#         Enthalpy of formation:        341 kJ/mol
         -analytic -3.5819e+1 -2.6631e-2 7.2899e+4 1.2133e+1 1.1375e+3
 #       -Range:  0-300
 
 UI2(g)
         UI2 + O2 = UO2+2 + 2 I-
         log_k 194.5395
-	-delta_H -1220.67 kJ/mol # Calculated enthalpy of reaction UI2(g)
-#	Enthalpy of formation:	100 kJ/mol
+          -delta_H -1220.67 kJ/mol # Calculated enthalpy of reaction UI2(g)
+#         Enthalpy of formation:        100 kJ/mol
         -analytic -3.3543e+2 -9.5116e-2 7.6218e+4 1.2543e+2 -6.8683e+5
 #       -Range:  0-300
 
 UI3(g)
         UI3 = U+3 + 3 I-
         log_k 75.6033
-	-delta_H -519.807 kJ/mol # Calculated enthalpy of reaction UI3(g)
-#	Enthalpy of formation:	-140 kJ/mol
+          -delta_H -519.807 kJ/mol # Calculated enthalpy of reaction UI3(g)
+#         Enthalpy of formation:        -140 kJ/mol
         -analytic -2.6095e+2 -9.8782e-2 3.1972e+4 1.0456e+2 4.9897e+2
 #       -Range:  0-300
 
 UI4(g)
         UI4 = U+4 + 4 I-
         log_k 64.3272
-	-delta_H -510.01 kJ/mol # Calculated enthalpy of reaction UI4(g)
-#	Enthalpy of formation:	-308.8 kJ/mol
+          -delta_H -510.01 kJ/mol # Calculated enthalpy of reaction UI4(g)
+#         Enthalpy of formation:        -308.8 kJ/mol
         -analytic -3.5645e+2 -1.3022e-1 3.3347e+4 1.4051e+2 5.2046e+2
 #       -Range:  0-300
 
 UO(g)
         UO + 2 H+ + O2 = H2O + UO2+2
         log_k 211.6585
-	-delta_H -1323.2 kJ/mol # Calculated enthalpy of reaction UO(g)
-#	Enthalpy of formation:	30.5 kJ/mol
+          -delta_H -1323.2 kJ/mol # Calculated enthalpy of reaction UO(g)
+#         Enthalpy of formation:        30.5 kJ/mol
         -analytic -1.8007e+2 -3.1985e-2 7.8469e+4 5.8892e+1 -6.8071e+5
 #       -Range:  0-300
 
 UO2(g)
         UO2 + 2 H+ + 0.5 O2 = H2O + UO2+2
         log_k 125.6027
-	-delta_H -820.972 kJ/mol # Calculated enthalpy of reaction UO2(g)
-#	Enthalpy of formation:	-477.8 kJ/mol
+          -delta_H -820.972 kJ/mol # Calculated enthalpy of reaction UO2(g)
+#         Enthalpy of formation:        -477.8 kJ/mol
         -analytic -5.2789e+0 -3.5754e-3 4.2074e+4 -3.7117e+0 6.5653e+2
 #       -Range:  0-300
 
 UO2Cl2(g)
         UO2Cl2 = UO2+2 + 2 Cl-
         log_k 47.963
-	-delta_H -381.559 kJ/mol # Calculated enthalpy of reaction UO2Cl2(g)
-#	Enthalpy of formation:	-971.6 kJ/mol
+          -delta_H -381.559 kJ/mol # Calculated enthalpy of reaction UO2Cl2(g)
+#         Enthalpy of formation:        -971.6 kJ/mol
         -analytic -1.8035e+2 -6.5574e-2 2.3064e+4 6.8894e+1 3.5994e+2
 #       -Range:  0-300
 
 UO2F2(g)
         UO2F2 = UO2+2 + 2 F-
         log_k 34.6675
-	-delta_H -337.195 kJ/mol # Calculated enthalpy of reaction UO2F2(g)
-#	Enthalpy of formation:	-1352.5 kJ/mol
+          -delta_H -337.195 kJ/mol # Calculated enthalpy of reaction UO2F2(g)
+#         Enthalpy of formation:        -1352.5 kJ/mol
         -analytic -2.1498e+2 -6.9882e-2 2.1774e+4 7.978e+1 3.3983e+2
 #       -Range:  0-300
 
 UO3(g)
         UO3 + 2 H+ = H2O + UO2+2
         log_k 70.948
-	-delta_H -505.638 kJ/mol # Calculated enthalpy of reaction UO3(g)
-#	Enthalpy of formation:	-799.2 kJ/mol
+          -delta_H -505.638 kJ/mol # Calculated enthalpy of reaction UO3(g)
+#         Enthalpy of formation:        -799.2 kJ/mol
         -analytic -3.282e+1 -2.6807e-3 2.6914e+4 5.7767e+0 4.1997e+2
 #       -Range:  0-300
 
 UOF4(g)
         UOF4 + H2O = UO2+2 + 2 H+ + 4 F-
         log_k 24.2848
-	-delta_H -312.552 kJ/mol # Calculated enthalpy of reaction UOF4(g)
-#	Enthalpy of formation:	-1762 kJ/mol
+          -delta_H -312.552 kJ/mol # Calculated enthalpy of reaction UOF4(g)
+#         Enthalpy of formation:        -1762 kJ/mol
         -analytic -3.9592e+2 -1.3699e-1 2.4127e+4 1.5359e+2 3.766e+2
 #       -Range:  0-300
 
 Xe(g)
         Xe = Xe
         log_k -2.364
-	-delta_H -18.8698 kJ/mol # Calculated enthalpy of reaction Xe(g)
-#	Enthalpy of formation:	0 kcal/mol
+          -delta_H -18.8698 kJ/mol # Calculated enthalpy of reaction Xe(g)
+#         Enthalpy of formation:        0 kcal/mol
         -analytic -2.0636e+1 5.1389e-3 2.049e+2 5.1913e+0 2.8556e+5
 #       -Range:  0-300
 
 Zn(g)
         Zn + 2 H+ + 0.5 O2 = H2O + Zn+2
         log_k 85.414
-	-delta_H -563.557 kJ/mol # Calculated enthalpy of reaction Zn(g)
-#	Enthalpy of formation:	130.4 kJ/mol
+          -delta_H -563.557 kJ/mol # Calculated enthalpy of reaction Zn(g)
+#         Enthalpy of formation:        130.4 kJ/mol
         -analytic -1.0898e+1 -3.9871e-3 2.9068e+4 0e+0 0e+0
 #       -Range:  0-200
 
 Zr(g)
         Zr + 4 H+ + O2 = Zr+4 + 2 H2O
         log_k 277.1324
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Zr(g)
-#	Enthalpy of formation:	608.948 kJ/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Zr(g)
+#         Enthalpy of formation:        608.948 kJ/mol
 
 ZrF4(g)
         ZrF4 = Zr+4 + 4 F-
         log_k 142.9515
-	-delta_H 0 # Not possible to calculate enthalpy of reaction ZrF4(g)
-#	Enthalpy of formation:	-858.24 kJ/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction ZrF4(g)
+#         Enthalpy of formation:        -858.24 kJ/mol
 
 EXCHANGE_MASTER_SPECIES
         X X-
diff --git a/minteq.dat b/minteq.dat
index 2a356840..34ce6726 100644
--- a/minteq.dat
+++ b/minteq.dat
@@ -7,125 +7,125 @@ SOLUTION_MASTER_SPECIES
 #######################################################
 #               essential definitions
 #######################################################
-Alkalinity CO3-2 2 61.0173 61.0173
-E e- 1 0 0
-H H+ -1 1.008 1.008
-H(0) H2 0 1.008
-H(1) H+ -1 1.008
-O H2O 0 16 16
-O(-2) H2O 0 16 16
-O(0) O2 0 16 16
+Alkalinity CO3-2    2         61.0173   61.0173
+E         e-        1         0         0
+H         H+        -1        1.008     1.008
+H(0)      H2        0         1.008
+H(1)      H+        -1        1.008
+O         H2O       0         16        16
+O(-2)     H2O       0         16        16
+O(0)      O2        0         16        16
 #######################################################
-Ag Ag+ 0 107.868 107.868
-Al Al+3 0 26.9815 26.9815
-As H3AsO4 -1 74.9216 74.9216
-As(+3) H3AsO3 0 74.9216
-As(+5) H3AsO4 -1 74.9216
-B H3BO3 0 10.81 10.81
-Ba Ba+2 0 137.34 137.34
-Be Be+2 0 9.0122 9.0122
-Br Br- 0 79.904 79.904
-C CO3-2 2 61.0173 12.0111
-C(+4) CO3-2 2 61.0173
-#C(-4)          CH4		0.0     16.042
-Cyanide Cyanide- 0 26.018 26.018
-Cyanate Cyanate- 0 42.017 42.017
-#DOM            DOM-2.8		0       0               0
-#ClIG2          ClIG2		0       0               0
-Ca Ca+2 0 40.08 40.08
-Cd Cd+2 0 112.399 112.399
-Cl Cl- 0 35.453 35.453
-Cr CrO4-2 1 51.996 51.996
-Cr(2) Cr+2 0 51.996
-Cr(3) Cr(OH)2+ 1 51.996
-Cr(6) CrO4-2 1 51.996
-Cu Cu+2 0 63.546 63.546
-Cu(1) Cu+ 0 63.546
-Cu(2) Cu+2 0 63.546
-F F- 0 18.9984 18.9984
-Fe Fe+3 0 55.847 55.847
-Fe(+2) Fe+2 0 55.847
-Fe(+3) Fe+3 -2 55.847
-Hg Hg(OH)2 0 200.59 200.59
-Hg(2) Hg(OH)2 0 200.59
-Hg(1) Hg2+2 0 200.59
-Hg(0) Hg 0 200.59
-I I- 0 126.904 126.904
-K K+ 0 39.102 39.102
-Li Li+ 0 6.939 6.939
-Mg Mg+2 0 24.312 24.312
-Mn Mn+3 0 54.938 54.938
-Mn(2) Mn+2 0 54.938
-Mn(3) Mn+3 0 54.938
-Mn(6) MnO4-2 0 54.938
-Mn(7) MnO4- 0 54.938
-N NO3- 0 14.0067 14.0067
-N(-3) NH4+ 0 14.0067
-#N(0)           N2		0.0     14.0067
-N(+3) NO2- 0 14.0067
-N(+5) NO3- 0 14.0067
-Na Na+ 0 22.9898 22.9898
-Ni Ni+2 0 58.71 58.71
-P PO4-3 2 30.9738 30.9738
-Pb Pb+2 0 207.19 207.19
-Rb Rb+ 0 85.4699 85.4699
-S SO4-2 0 96.0616 32.064
-S(-2) HS- 1 32.064
-S(6) SO4-2 0 96.0616
-Sb Sb(OH)6- 0 Sb 121.75
-Sb(3) Sb(OH)3 0 Sb
-Sb(5) Sb(OH)6- 0 Sb
-Se SeO4-2 0 78.96 78.96
-Se(-2) HSe- 0 78.96
-Se(4) SeO3-2 0 78.96
-Se(6) SeO4-2 0 78.96
-Si H4SiO4 0 96.1155 28.0843
-Sr Sr+2 0 87.62 87.62
-Tl Tl(OH)3 0 204.37 204.37
-Tl(1) Tl+ 0 204.37
-Tl(3) Tl(OH)3 0 204.37
-U UO2+2 0 238.029 238.029
-U(3) U+3 0 238.029
-U(4) U+4 0 238.029
-U(5) UO2+ 0 238.029
-U(6) UO2+2 0 238.029
-V VO2+ -2 50.94 50.94
-V(2) V+2 0 50.94
-V(3) V+3 -3 50.94
-V(4) VO+2 0 50.94
-V(5) VO2+ -2 50.94
-Zn Zn+2 0 65.37 65.37
-Benzoate Benzoate- 0 121.12 121.12
-Para_acetate Para_acetate- 1 134.14 134.14
-Isophthalate Isophthalate-2 1 164.12 164.12
-Diethylamine Diethylamine 0 73 73
-Nbutylamine Nbutylamine 1 73 73
-Methylamine Methylamine 1 31.018 31.018
-Dimethylamine Dimethylamine 1 45.028 45.028
-Tributylphosphate Tributylphosphate 0 265.97 265.97
-Hexylamine Hexylamine 1 101 101
-Ethylenediamine Ethylenediamine 2 60.12 60.12
-Npropylamine Npropylamine 1 59.04 59.04
-Isopropylamine Isopropylamine 1 59.04 59.04
-Trimethylamine Trimethylamine 1 59.04 59.04
-Citrate Citrate-3 2 189.06 189.06
-Nta Nta-3 1 188.06 188.06
-Edta Edta-4 2 276 276
-Propanoate Propanoate- 1 73.032 73.032
-Butanoate Butanoate- 0 87.043 87.043
-Isobutyrate Isobutyrate- 1 87.043 87.043
-Two_methylpyridine Two_methylpyridine 1 94 94
-Three_methylpyridine Three_methylpyridine 1 94 94
-Four_methylpyridine Four_methylpyridine 1 94 94
-Formate Formate- 0 45.02 45.02
-Isovalerate Isovalerate- 1 101.13 101.13
-Valerate Valerate- 1 101.13 101.13
-Acetate Acetate- 1 59.05 59.05
-Tartrate Tartrate-2 0 148.09 148.09
-Glycine Glycine- 1 74.07 74.07
-Salicylate Salicylate-2 1 136.12 136.12
-Glutamate Glutamate-2 1 145.13 145.13
-Phthalate Phthalate-2 1 164.13 164.13
+Ag        Ag+       0         107.868   107.868
+Al        Al+3      0         26.9815   26.9815
+As        H3AsO4    -1        74.9216   74.9216
+As(+3)    H3AsO3    0         74.9216
+As(+5)    H3AsO4    -1        74.9216
+B         H3BO3     0         10.81     10.81
+Ba        Ba+2      0         137.34    137.34
+Be        Be+2      0         9.0122    9.0122
+Br        Br-       0         79.904    79.904
+C         CO3-2     2         61.0173   12.0111
+C(+4)     CO3-2     2         61.0173
+#C(-4)    CH4                 0.0       16.042
+Cyanide   Cyanide-  0         26.018    26.018
+Cyanate   Cyanate-  0         42.017    42.017
+#DOM      DOM-2.8             0         0         0
+#ClIG2    ClIG2               0         0         0
+Ca        Ca+2      0         40.08     40.08
+Cd        Cd+2      0         112.399   112.399
+Cl        Cl-       0         35.453    35.453
+Cr        CrO4-2    1         51.996    51.996
+Cr(2)     Cr+2      0         51.996
+Cr(3)     Cr(OH)2+  1         51.996
+Cr(6)     CrO4-2    1         51.996
+Cu        Cu+2      0         63.546    63.546
+Cu(1)     Cu+       0         63.546
+Cu(2)     Cu+2      0         63.546
+F         F-        0         18.9984   18.9984
+Fe        Fe+3      0         55.847    55.847
+Fe(+2)    Fe+2      0         55.847
+Fe(+3)    Fe+3      -2        55.847
+Hg        Hg(OH)2   0         200.59    200.59
+Hg(2)     Hg(OH)2   0         200.59
+Hg(1)     Hg2+2     0         200.59
+Hg(0)     Hg        0         200.59
+I         I-        0         126.904   126.904
+K         K+        0         39.102    39.102
+Li        Li+       0         6.939     6.939
+Mg        Mg+2      0         24.312    24.312
+Mn        Mn+3      0         54.938    54.938
+Mn(2)     Mn+2      0         54.938
+Mn(3)     Mn+3      0         54.938
+Mn(6)     MnO4-2    0         54.938
+Mn(7)     MnO4-     0         54.938
+N         NO3-      0         14.0067   14.0067
+N(-3)     NH4+      0         14.0067
+#N(0)     N2        0.0       14.0067
+N(+3)     NO2-      0         14.0067
+N(+5)     NO3-      0         14.0067
+Na        Na+       0         22.9898   22.9898
+Ni        Ni+2      0         58.71     58.71
+P         PO4-3     2         30.9738   30.9738
+Pb        Pb+2      0         207.19    207.19
+Rb        Rb+       0         85.4699   85.4699
+S         SO4-2     0         96.0616   32.064
+S(-2)     HS-       1         32.064
+S(6)      SO4-2     0         96.0616
+Sb        Sb(OH)6-  0         Sb        121.75
+Sb(3)     Sb(OH)3   0         Sb
+Sb(5)     Sb(OH)6-  0         Sb
+Se        SeO4-2    0         78.96     78.96
+Se(-2)    HSe-      0         78.96
+Se(4)     SeO3-2    0         78.96
+Se(6)     SeO4-2    0         78.96
+Si        H4SiO4    0         96.1155   28.0843
+Sr        Sr+2      0         87.62     87.62
+Tl        Tl(OH)3   0         204.37    204.37
+Tl(1)     Tl+       0         204.37
+Tl(3)     Tl(OH)3   0         204.37
+U         UO2+2     0         238.029   238.029
+U(3)      U+3       0         238.029
+U(4)      U+4       0         238.029
+U(5)      UO2+      0         238.029
+U(6)      UO2+2     0         238.029
+V         VO2+      -2        50.94     50.94
+V(2)      V+2       0         50.94
+V(3)      V+3       -3        50.94
+V(4)      VO+2      0         50.94
+V(5)      VO2+      -2        50.94
+Zn        Zn+2      0         65.37     65.37
+Benzoate  Benzoate- 0         121.12    121.12
+Para_acetate        Para_acetate-       1         134.14    134.14
+Isophthalate        Isophthalate-2      1         164.12    164.12
+Diethylamine        Diethylamine        0         73        73
+Nbutylamine         Nbutylamine         1         73        73
+Methylamine         Methylamine         1         31.018    31.018
+Dimethylamine       Dimethylamine       1         45.028    45.028
+Tributylphosphate   Tributylphosphate   0         265.97    265.97
+Hexylamine          Hexylamine          1         101       101
+Ethylenediamine     Ethylenediamine     2         60.12     60.12
+Npropylamine        Npropylamine        1         59.04     59.04
+Isopropylamine      Isopropylamine      1         59.04     59.04
+Trimethylamine      Trimethylamine      1         59.04     59.04
+Citrate   Citrate-3 2         189.06    189.06
+Nta       Nta-3     1         188.06    188.06
+Edta      Edta-4    2         276       276
+Propanoate          Propanoate-         1         73.032    73.032
+Butanoate Butanoate-          0         87.043    87.043
+Isobutyrate         Isobutyrate-        1         87.043    87.043
+Two_methylpyridine  Two_methylpyridine  1         94        94
+Three_methylpyridine          Three_methylpyridine          1         94        94
+Four_methylpyridine Four_methylpyridine 1         94        94
+Formate   Formate-  0         45.02     45.02
+Isovalerate         Isovalerate-        1         101.13    101.13
+Valerate  Valerate- 1         101.13    101.13
+Acetate   Acetate-  1         59.05     59.05
+Tartrate  Tartrate-2          0         148.09    148.09
+Glycine   Glycine-  1         74.07     74.07
+Salicylate          Salicylate-2        1         136.12    136.12
+Glutamate Glutamate-2         1         145.13    145.13
+Phthalate Phthalate-2         1         164.13    164.13
 SOLUTION_SPECIES
 #######################################################
 #             essential definitions
@@ -3691,12 +3691,12 @@ Greigite
         delta_h -0 kcal
 Gypsum
         CaSO4:2H2O = Ca+2 + SO4-2 + 2 H2O
-#	 	 	   # Log K gives too small a solubility < 10 mmol/L
-#			   # D. Parkhurst 7/13/09, Replacing log K with minteq version 4 log K
+#                                # Log K gives too small a solubility < 10 mmol/L
+#                                # D. Parkhurst 7/13/09, Replacing log K with minteq version 4 log K
 #        log_k   -4.848
 #        delta_h 0.261   kcal
-	log_k -4.61
-	delta_h 1 kJ
+          log_k -4.61
+          delta_h 1 kJ
 
 Halite
         NaCl = Na+ + Cl-
diff --git a/minteq.v4.dat b/minteq.v4.dat
index 3e81fd8f..cae290fa 100644
--- a/minteq.v4.dat
+++ b/minteq.v4.dat
@@ -4,453 +4,453 @@
 
 #  $Id: minteq.v4.dat 11091 2016-04-21 15:20:05Z dlpark $
 SOLUTION_MASTER_SPECIES
-Alkalinity CO3-2 2 HCO3 61.0173
-E e- 1 0 0
-O H2O 0 O 16
-O(-2) H2O 0 O
-O(0) O2 0 O
-Ag Ag+ 0 Ag 107.868
-Al Al+3 0 Al 26.9815
-As H3AsO4 -1 As 74.9216
-As(3) H3AsO3 0 As
-As(5) H3AsO4 -1 As
-B H3BO3 0 B 10.81
-Ba Ba+2 0 Ba 137.33
-Be Be+2 0 Be 9.0122
-Br Br- 0 Br 79.904
-C CO3-2 2 CO3 12.0111
-C(4) CO3-2 2 CO3 12.0111
-Cyanide Cyanide- 1 Cyanide 26.0177
-Dom_a Dom_a 0 C 12.0111
-Dom_b Dom_b 0 C 12.0111
-Dom_c Dom_c 0 C 12.0111
-Ca Ca+2 0 Ca 40.078
-Cd Cd+2 0 Cd 112.41
-Cl Cl- 0 Cl 35.453
-Co Co+3 -1 Co 58.9332
-Co(2) Co+2 0 Co
-Co(3) Co+3 -1 Co
-Cr CrO4-2 1 Cr 51.996
-Cr(2) Cr+2 0 Cr
-Cr(3) Cr(OH)2+ 0 Cr
-Cr(6) CrO4-2 1 Cr
-Cu Cu+2 0 Cu 63.546
-Cu(1) Cu+ 0 Cu
-Cu(2) Cu+2 0 Cu
-F F- 0 F 18.9984
-Fe Fe+3 -2 Fe 55.847
-Fe(2) Fe+2 0 Fe
-Fe(3) Fe+3 -2 Fe
-H H+ -1 H 1.0079
-H(0) H2 0 H
-H(1) H+ -1 H
-Hg Hg(OH)2 0 Hg 200.59
-Hg(0) Hg 0 Hg
-Hg(1) Hg2+2 0 Hg
-Hg(2) Hg(OH)2 0 Hg
-I I- 0 I 126.904
-K K+ 0 K 39.0983
-Li Li+ 0 Li 6.941
-Mg Mg+2 0 Mg 24.305
-Mn Mn+3 0 Mn 54.938
-Mn(2) Mn+2 0 Mn
-Mn(3) Mn+3 0 Mn
-Mn(6) MnO4-2 0 Mn
-Mn(7) MnO4- 0 Mn
-Mo MoO4-2 0 Mo 95.94
-N NO3- 0 N 14.0067
-N(-3) NH4+ 0 N
-N(3) NO2- 0 N
-N(5) NO3- 0 N
-Na Na+ 0 Na 22.9898
-Ni Ni+2 0 Ni 58.69
-P PO4-3 2 P 30.9738
-Pb Pb+2 0 Pb 207.2
-S SO4-2 0 SO4 32.066
-S(-2) HS- 1 S
-#S(0)		S		0.0	S
-S(6) SO4-2 0 SO4
-Sb Sb(OH)6- 0 Sb 121.75
-Sb(3) Sb(OH)3 0 Sb
-Sb(5) Sb(OH)6- 0 Sb
-Se SeO4-2 0 Se 78.96
-Se(-2) HSe- 0 Se
-Se(4) HSeO3- 0 Se
-Se(6) SeO4-2 0 Se
-Si H4SiO4 0 SiO2 28.0843
-Sn Sn(OH)6-2 0 Sn 118.71
-Sn(2) Sn(OH)2 0 Sn
-Sn(4) Sn(OH)6-2 0 Sn
-Sr Sr+2 0 Sr 87.62
-Tl Tl(OH)3 0 Tl 204.383
-Tl(1) Tl+ 0 Tl
-Tl(3) Tl(OH)3 0 Tl
-U UO2+2 0 U 238.029
-U(3) U+3 0 U
-U(4) U+4 -4 U
-U(5) UO2+ 0 U
-U(6) UO2+2 0 U
-V VO2+ -2 V 50.94
-V(2) V+2 0 V
-V(3) V+3 -3 V
-V(4) VO+2 0 V
-V(5) VO2+ -2 V
-Zn Zn+2 0 Zn 65.39
-Benzoate Benzoate- 0 121.116 121.116
-Phenylacetate Phenylacetate- 0 135.142 135.142
-Isophthalate Isophthalate-2 0 164.117 164.117
-Diethylamine Diethylamine 1 73.138 73.138
-Butylamine Butylamine 1 73.138 73.138
-Methylamine Methylamine 1 31.057 31.057
-Dimethylamine Dimethylamine 1 45.084 45.084
-Hexylamine Hexylamine 1 101.192 101.192
-Ethylenediamine Ethylenediamine 2 60.099 60.099
-Propylamine Propylamine 1 59.111 59.111
-Isopropylamine Isopropylamine 1 59.111 59.111
-Trimethylamine Trimethylamine 1 59.111 59.111
-Citrate Citrate-3 2 189.102 189.102
-Nta Nta-3 1 188.117 188.117
-Edta Edta-4 2 288.214 288.214
-Propionate Propionate- 1 73.072 73.072
-Butyrate Butyrate- 1 87.098 87.098
-Isobutyrate Isobutyrate- 1 87.098 87.098
-Two_picoline Two_picoline 1 93.128 93.128
-Three_picoline Three_picoline 1 93.128 93.128
-Four_picoline Four_picoline 1 93.128 93.128
-Formate Formate- 0 45.018 45.018
-Isovalerate Isovalerate- 1 101.125 101.125
-Valerate Valerate- 1 101.125 101.125
-Acetate Acetate- 1 59.045 59.045
-Tartarate Tartarate-2 0 148.072 148.072
-Glycine Glycine- 1 74.059 74.059
-Salicylate Salicylate-2 1 136.107 136.107
-Glutamate Glutamate-2 1 145.115 145.115
-Phthalate Phthalate-2 1 164.117 164.117
+Alkalinity CO3-2    2         HCO3      61.0173
+E         e-        1         0         0
+O         H2O       0         O         16
+O(-2)     H2O       0         O
+O(0)      O2        0         O
+Ag        Ag+       0         Ag        107.868
+Al        Al+3      0         Al        26.9815
+As        H3AsO4    -1        As        74.9216
+As(3)     H3AsO3    0         As
+As(5)     H3AsO4    -1        As
+B         H3BO3     0         B         10.81
+Ba        Ba+2      0         Ba        137.33
+Be        Be+2      0         Be        9.0122
+Br        Br-       0         Br        79.904
+C         CO3-2     2         CO3       12.0111
+C(4)      CO3-2     2         CO3       12.0111
+Cyanide   Cyanide-  1         Cyanide   26.0177
+Dom_a     Dom_a     0         C         12.0111
+Dom_b     Dom_b     0         C         12.0111
+Dom_c     Dom_c     0         C         12.0111
+Ca        Ca+2      0         Ca        40.078
+Cd        Cd+2      0         Cd        112.41
+Cl        Cl-       0         Cl        35.453
+Co        Co+3      -1        Co        58.9332
+Co(2)     Co+2      0         Co
+Co(3)     Co+3      -1        Co
+Cr        CrO4-2    1         Cr        51.996
+Cr(2)     Cr+2      0         Cr
+Cr(3)     Cr(OH)2+  0         Cr
+Cr(6)     CrO4-2    1         Cr
+Cu        Cu+2      0         Cu        63.546
+Cu(1)     Cu+       0         Cu
+Cu(2)     Cu+2      0         Cu
+F         F-        0         F         18.9984
+Fe        Fe+3      -2        Fe        55.847
+Fe(2)     Fe+2      0         Fe
+Fe(3)     Fe+3      -2        Fe
+H         H+        -1        H         1.0079
+H(0)      H2        0         H
+H(1)      H+        -1        H
+Hg        Hg(OH)2   0         Hg        200.59
+Hg(0)     Hg        0         Hg
+Hg(1)     Hg2+2     0         Hg
+Hg(2)     Hg(OH)2   0         Hg
+I         I-        0         I         126.904
+K         K+        0         K         39.0983
+Li        Li+       0         Li        6.941
+Mg        Mg+2      0         Mg        24.305
+Mn        Mn+3      0         Mn        54.938
+Mn(2)     Mn+2      0         Mn
+Mn(3)     Mn+3      0         Mn
+Mn(6)     MnO4-2    0         Mn
+Mn(7)     MnO4-     0         Mn
+Mo        MoO4-2    0         Mo        95.94
+N         NO3-      0         N         14.0067
+N(-3)     NH4+      0         N
+N(3)      NO2-      0         N
+N(5)      NO3-      0         N
+Na        Na+       0         Na        22.9898
+Ni        Ni+2      0         Ni        58.69
+P         PO4-3     2         P         30.9738
+Pb        Pb+2      0         Pb        207.2
+S         SO4-2     0         SO4       32.066
+S(-2)     HS-       1         S
+#S(0)     S         0.0       S
+S(6)      SO4-2     0         SO4
+Sb        Sb(OH)6-  0         Sb        121.75
+Sb(3)     Sb(OH)3   0         Sb
+Sb(5)     Sb(OH)6-  0         Sb
+Se        SeO4-2    0         Se        78.96
+Se(-2)    HSe-      0         Se
+Se(4)     HSeO3-    0         Se
+Se(6)     SeO4-2    0         Se
+Si        H4SiO4    0         SiO2      28.0843
+Sn        Sn(OH)6-2 0         Sn        118.71
+Sn(2)     Sn(OH)2   0         Sn
+Sn(4)     Sn(OH)6-2 0         Sn
+Sr        Sr+2      0         Sr        87.62
+Tl        Tl(OH)3   0         Tl        204.383
+Tl(1)     Tl+       0         Tl
+Tl(3)     Tl(OH)3   0         Tl
+U         UO2+2     0         U         238.029
+U(3)      U+3       0         U
+U(4)      U+4       -4        U
+U(5)      UO2+      0         U
+U(6)      UO2+2     0         U
+V         VO2+      -2        V         50.94
+V(2)      V+2       0         V
+V(3)      V+3       -3        V
+V(4)      VO+2      0         V
+V(5)      VO2+      -2        V
+Zn        Zn+2      0         Zn        65.39
+Benzoate  Benzoate- 0         121.116   121.116
+Phenylacetate       Phenylacetate-      0         135.142   135.142
+Isophthalate        Isophthalate-2      0         164.117   164.117
+Diethylamine        Diethylamine        1         73.138    73.138
+Butylamine          Butylamine          1         73.138    73.138
+Methylamine         Methylamine         1         31.057    31.057
+Dimethylamine       Dimethylamine       1         45.084    45.084
+Hexylamine          Hexylamine          1         101.192   101.192
+Ethylenediamine     Ethylenediamine     2         60.099    60.099
+Propylamine         Propylamine         1         59.111    59.111
+Isopropylamine      Isopropylamine      1         59.111    59.111
+Trimethylamine      Trimethylamine      1         59.111    59.111
+Citrate   Citrate-3 2         189.102   189.102
+Nta       Nta-3     1         188.117   188.117
+Edta      Edta-4    2         288.214   288.214
+Propionate          Propionate-         1         73.072    73.072
+Butyrate  Butyrate- 1         87.098    87.098
+Isobutyrate         Isobutyrate-        1         87.098    87.098
+Two_picoline        Two_picoline        1         93.128    93.128
+Three_picoline      Three_picoline      1         93.128    93.128
+Four_picoline       Four_picoline       1         93.128    93.128
+Formate   Formate-  0         45.018    45.018
+Isovalerate         Isovalerate-        1         101.125   101.125
+Valerate  Valerate- 1         101.125   101.125
+Acetate   Acetate-  1         59.045    59.045
+Tartarate Tartarate-2         0         148.072   148.072
+Glycine   Glycine-  1         74.059    74.059
+Salicylate          Salicylate-2        1         136.107   136.107
+Glutamate Glutamate-2         1         145.115   145.115
+Phthalate Phthalate-2         1         164.117   164.117
 SOLUTION_SPECIES
 e- = e-
-	log_k 0
+          log_k 0
 H2O = H2O
-	log_k 0
+          log_k 0
 Ag+ = Ag+
-	log_k 0
+          log_k 0
 Al+3 = Al+3
-	log_k 0
+          log_k 0
 H3AsO4 = H3AsO4
-	log_k 0
+          log_k 0
 H3BO3 = H3BO3
-	log_k 0
+          log_k 0
 Ba+2 = Ba+2
-	log_k 0
+          log_k 0
 Be+2 = Be+2
-	log_k 0
+          log_k 0
 Br- = Br-
-	log_k 0
+          log_k 0
 CO3-2 = CO3-2
-	log_k 0
+          log_k 0
 Cyanide- = Cyanide-
-	log_k 0
+          log_k 0
 Dom_a = Dom_a
-	log_k 0
+          log_k 0
 Dom_b = Dom_b
-	log_k 0
+          log_k 0
 Dom_c = Dom_c
-	log_k 0
+          log_k 0
 Ca+2 = Ca+2
-	log_k 0
+          log_k 0
 Cd+2 = Cd+2
-	log_k 0
+          log_k 0
 Cl- = Cl-
-	log_k 0
+          log_k 0
 Co+3 = Co+3
-	log_k 0
+          log_k 0
 CrO4-2 = CrO4-2
-	log_k 0
+          log_k 0
 Cu+2 = Cu+2
-	log_k 0
+          log_k 0
 F- = F-
-	log_k 0
+          log_k 0
 Fe+3 = Fe+3
-	log_k 0
+          log_k 0
 H+ = H+
-	log_k 0
+          log_k 0
 Hg(OH)2 = Hg(OH)2
-	log_k 0
+          log_k 0
 I- = I-
-	log_k 0
+          log_k 0
 K+ = K+
-	log_k 0
+          log_k 0
 Li+ = Li+
-	log_k 0
+          log_k 0
 Mg+2 = Mg+2
-	log_k 0
+          log_k 0
 Mn+3 = Mn+3
-	log_k 0
+          log_k 0
 MoO4-2 = MoO4-2
-	log_k 0
+          log_k 0
 NO3- = NO3-
-	log_k 0
+          log_k 0
 Na+ = Na+
-	log_k 0
+          log_k 0
 Ni+2 = Ni+2
-	log_k 0
+          log_k 0
 PO4-3 = PO4-3
-	log_k 0
+          log_k 0
 Pb+2 = Pb+2
-	log_k 0
+          log_k 0
 SO4-2 = SO4-2
-	log_k 0
+          log_k 0
 Sb(OH)6- = Sb(OH)6-
-	log_k 0
+          log_k 0
 SeO4-2 = SeO4-2
-	log_k 0
+          log_k 0
 H4SiO4 = H4SiO4
-	log_k 0
+          log_k 0
 Sn(OH)6-2 = Sn(OH)6-2
-	log_k 0
+          log_k 0
 Sr+2 = Sr+2
-	log_k 0
+          log_k 0
 Tl(OH)3 = Tl(OH)3
-	log_k 0
+          log_k 0
 UO2+2 = UO2+2
-	log_k 0
+          log_k 0
 VO2+ = VO2+
-	log_k 0
+          log_k 0
 Benzoate- = Benzoate-
-	log_k 0
+          log_k 0
 Phenylacetate- = Phenylacetate-
-	log_k 0
+          log_k 0
 Isophthalate-2 = Isophthalate-2
-	log_k 0
+          log_k 0
 Zn+2 = Zn+2
-	log_k 0
+          log_k 0
 Diethylamine = Diethylamine
-	log_k 0
+          log_k 0
 Butylamine = Butylamine
-	log_k 0
+          log_k 0
 Methylamine = Methylamine
-	log_k 0
+          log_k 0
 Dimethylamine = Dimethylamine
-	log_k 0
+          log_k 0
 Hexylamine = Hexylamine
-	log_k 0
+          log_k 0
 Ethylenediamine = Ethylenediamine
-	log_k 0
+          log_k 0
 Propylamine = Propylamine
-	log_k 0
+          log_k 0
 Isopropylamine = Isopropylamine
-	log_k 0
+          log_k 0
 Trimethylamine = Trimethylamine
-	log_k 0
+          log_k 0
 Citrate-3 = Citrate-3
-	log_k 0
+          log_k 0
 Nta-3 = Nta-3
-	log_k 0
+          log_k 0
 Edta-4 = Edta-4
-	log_k 0
+          log_k 0
 Propionate- = Propionate-
-	log_k 0
+          log_k 0
 Butyrate- = Butyrate-
-	log_k 0
+          log_k 0
 Isobutyrate- = Isobutyrate-
-	log_k 0
+          log_k 0
 Two_picoline = Two_picoline
-	log_k 0
+          log_k 0
 Three_picoline = Three_picoline
-	log_k 0
+          log_k 0
 Four_picoline = Four_picoline
-	log_k 0
+          log_k 0
 Formate- = Formate-
-	log_k 0
+          log_k 0
 Isovalerate- = Isovalerate-
-	log_k 0
+          log_k 0
 Valerate- = Valerate-
-	log_k 0
+          log_k 0
 Acetate- = Acetate-
-	log_k 0
+          log_k 0
 Tartarate-2 = Tartarate-2
-	log_k 0
+          log_k 0
 Glycine- = Glycine-
-	log_k 0
+          log_k 0
 Salicylate-2 = Salicylate-2
-	log_k 0
+          log_k 0
 Glutamate-2 = Glutamate-2
-	log_k 0
+          log_k 0
 Phthalate-2 = Phthalate-2
-	log_k 0
+          log_k 0
 SOLUTION_SPECIES
 Fe+3 + e- = Fe+2
-	log_k 13.032
-	delta_h -42.7 kJ
-	-gamma 0 0
-		#                  Id:	2802810
-		#        log K source:	Bard85
-		#      Delta H source:	Bard85
-		#T and ionic strength:	
+          log_k 13.032
+          delta_h -42.7 kJ
+          -gamma 0 0
+                    #                  Id:        2802810
+                    #        log K source:        Bard85
+                    #      Delta H source:        Bard85
+                    #T and ionic strength:        
 H3AsO4 + 2 e- + 2 H+ = H3AsO3 + H2O
-	log_k 18.898
-	delta_h -125.6 kJ
-	-gamma 0 0
-		#                  Id:	600610
-		#        log K source:	Bard85
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	
+          log_k 18.898
+          delta_h -125.6 kJ
+          -gamma 0 0
+                    #                  Id:        600610
+                    #        log K source:        Bard85
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:        
 Sb(OH)6- + 2 e- + 3 H+ = Sb(OH)3 + 3 H2O
-	log_k 24.31
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	7407410
-		#        log K source:	Bard85
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	
+          log_k 24.31
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        7407410
+                    #        log K source:        Bard85
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:        
 UO2+2 + 3 e- + 4 H+ = U+3 + 2 H2O
-	log_k 0.42
-	delta_h -42 kJ
-	-gamma 0 0
-		#                  Id:	8908930
-		#        log K source:	MTQ3.11
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	
+          log_k 0.42
+          delta_h -42 kJ
+          -gamma 0 0
+                    #                  Id:        8908930
+                    #        log K source:        MTQ3.11
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:        
 UO2+2 + 2 e- + 4 H+ = U+4 + 2 H2O
-	log_k 9.216
-	delta_h -144.1 kJ
-	-gamma 0 0
-		#                  Id:	8918930
-		#        log K source:	MTQ3.11
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	
+          log_k 9.216
+          delta_h -144.1 kJ
+          -gamma 0 0
+                    #                  Id:        8918930
+                    #        log K source:        MTQ3.11
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:        
 UO2+2 + e- = UO2+
-	log_k 2.785
-	delta_h -13.8 kJ
-	-gamma 0 0
-		#                  Id:	8928930
-		#        log K source:	MTQ3.11
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	
+          log_k 2.785
+          delta_h -13.8 kJ
+          -gamma 0 0
+                    #                  Id:        8928930
+                    #        log K source:        MTQ3.11
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:        
 e- + Mn+3 = Mn+2
-	log_k 25.35
-	delta_h -107.8 kJ
-	-gamma 0 0
-		#                  Id:	4704710
-		#        log K source:	Bard85
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	
+          log_k 25.35
+          delta_h -107.8 kJ
+          -gamma 0 0
+                    #                  Id:        4704710
+                    #        log K source:        Bard85
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:        
 Co+3 + e- = Co+2
-	log_k 32.4
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	2002010
-		#        log K source:	Bard85
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	
+          log_k 32.4
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        2002010
+                    #        log K source:        Bard85
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:        
 Cu+2 + e- = Cu+
-	log_k 2.69
-	delta_h 6.9 kJ
-	-gamma 0 0
-		#                  Id:	2302310
-		#        log K source:	Bard85
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	
+          log_k 2.69
+          delta_h 6.9 kJ
+          -gamma 0 0
+                    #                  Id:        2302310
+                    #        log K source:        Bard85
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:        
 V+3 + e- = V+2
-	log_k -4.31
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	9009010
-		#        log K source:	Bard85
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	
+          log_k -4.31
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        9009010
+                    #        log K source:        Bard85
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:        
 VO+2 + e- + 2 H+ = V+3 + H2O
-	log_k 5.696
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	9019020
-		#        log K source:	Bard85
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	
+          log_k 5.696
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        9019020
+                    #        log K source:        Bard85
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:        
 VO2+ + e- + 2 H+ = VO+2 + H2O
-	log_k 16.903
-	delta_h -122.7 kJ
-	-gamma 0 0
-		#                  Id:	9029030
-		#        log K source:	Bard85
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	
+          log_k 16.903
+          delta_h -122.7 kJ
+          -gamma 0 0
+                    #                  Id:        9029030
+                    #        log K source:        Bard85
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:        
 SO4-2 + 9 H+ + 8 e- = HS- + 4 H2O
-	log_k 33.66
-	delta_h -60.14 kJ
-	-gamma 0 0
-		#                  Id:	7307320
-		#        log K source:	MTQ3.11
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	
+          log_k 33.66
+          delta_h -60.14 kJ
+          -gamma 0 0
+                    #                  Id:        7307320
+                    #        log K source:        MTQ3.11
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:        
 Sn(OH)6-2 + 2 e- + 4 H+ = Sn(OH)2 + 4 H2O
-	log_k 19.2
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	7907910
-		#        log K source:	Bard85
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	
+          log_k 19.2
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        7907910
+                    #        log K source:        Bard85
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:        
 Tl(OH)3 + 2 e- + 3 H+ = Tl+ + 3 H2O
-	log_k 45.55
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	8708710
-		#        log K source:	Bard85
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	
+          log_k 45.55
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        8708710
+                    #        log K source:        Bard85
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:        
 HSeO3- + 6 e- + 6 H+ = HSe- + 3 H2O
-	log_k 44.86
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	7607610
-		#        log K source:	Bard85
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	
+          log_k 44.86
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        7607610
+                    #        log K source:        Bard85
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:        
 SeO4-2 + 2 e- + 3 H+ = HSeO3- + H2O
-	log_k 36.308
-	delta_h -201.2 kJ
-	-gamma 0 0
-		#                  Id:	7617620
-		#        log K source:	Bard85
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	
+          log_k 36.308
+          delta_h -201.2 kJ
+          -gamma 0 0
+                    #                  Id:        7617620
+                    #        log K source:        Bard85
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:        
 0.5 Hg2+2 + e- = Hg
-	log_k 6.5667
-	delta_h -45.735 kJ
-	-gamma 0 0
-		#                  Id:	3600000
-		#        log K source:	NIST2.1.1
-		#      Delta H source:	NIST2.1.1
-		#T and ionic strength:	
+          log_k 6.5667
+          delta_h -45.735 kJ
+          -gamma 0 0
+                    #                  Id:        3600000
+                    #        log K source:        NIST2.1.1
+                    #      Delta H source:        NIST2.1.1
+                    #T and ionic strength:        
 
 2 Hg(OH)2 + 4 H+ + 2 e- = Hg2+2 + 4 H2O
-	log_k 43.185
-	delta_h -63.59 kJ
-	-gamma 0 0
-		#                  Id:	3603610
-		#        log K source:	Bard85
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	
+          log_k 43.185
+          delta_h -63.59 kJ
+          -gamma 0 0
+                    #                  Id:        3603610
+                    #        log K source:        Bard85
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:        
 Cr(OH)2+ + 2 H+ + e- = Cr+2 + 2 H2O
-	log_k 2.947
-	delta_h 6.36 kJ
-	-gamma 0 0
-		#                  Id:	2102110
-		#        log K source:	MTQ3.11
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	
+          log_k 2.947
+          delta_h 6.36 kJ
+          -gamma 0 0
+                    #                  Id:        2102110
+                    #        log K source:        MTQ3.11
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:        
 CrO4-2 + 6 H+ + 3 e- = Cr(OH)2+ + 2 H2O
-	log_k 67.376
-	delta_h -103 kJ
-	-gamma 0 0
-		#                  Id:	2112120
-		#        log K source:	MTQ3.11
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	
+          log_k 67.376
+          delta_h -103 kJ
+          -gamma 0 0
+                    #                  Id:        2112120
+                    #        log K source:        MTQ3.11
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:        
 
 2 H2O = O2 + 4 H+ + 4 e-
-#   Adjusted for equation to aqueous species	
- 	log_k -85.9951
+#   Adjusted for equation to aqueous species      
+          log_k -85.9951
         -analytic 38.0229 7.99407E-3 -2.7655e+4 -1.4506e+1 199838.45
 
 2 H+ + 2 e- = H2
@@ -468,12205 +468,12205 @@ NO3- + 10 H+ + 8 e- = NH4+ + 3 H2O
         -gamma 2.5 0
 
 Mn+2 + 4 H2O = MnO4- + 8 H+ + 5 e-
-	log_k -127.794
-	delta_h 822.67 kJ
-	-gamma 3 0
-		#                  Id:	4700020
-		#        log K source:	NIST2.1.1
-		#      Delta H source:	NIST2.1.1
-		#T and ionic strength:	
+          log_k -127.794
+          delta_h 822.67 kJ
+          -gamma 3 0
+                    #                  Id:        4700020
+                    #        log K source:        NIST2.1.1
+                    #      Delta H source:        NIST2.1.1
+                    #T and ionic strength:        
 Mn+2 + 4 H2O = MnO4-2 + 8 H+ + 4 e-
-	log_k -118.422
-	delta_h 711.07 kJ
-	-gamma 5 0
-		#                  Id:	4700021
-		#        log K source:	NIST2.1.1
-		#      Delta H source:	NIST2.1.1
-		#T and ionic strength:	
+          log_k -118.422
+          delta_h 711.07 kJ
+          -gamma 5 0
+                    #                  Id:        4700021
+                    #        log K source:        NIST2.1.1
+                    #      Delta H source:        NIST2.1.1
+                    #T and ionic strength:        
 HS- = S-2 + H+
-	log_k -17.3
-	delta_h 49.4 kJ
-	-gamma 5 0
-		#                  Id:	3307301
-		#        log K source:	LMa1987
-		#      Delta H source:	NIST2.1.1
-		#T and ionic strength:	 0.00 25.0
+          log_k -17.3
+          delta_h 49.4 kJ
+          -gamma 5 0
+                    #                  Id:        3307301
+                    #        log K source:        LMa1987
+                    #      Delta H source:        NIST2.1.1
+                    #T and ionic strength:         0.00 25.0
 HSe- = Se-2 + H+
-	log_k -15
-	delta_h 48.116 kJ
-	-gamma 0 0
-		#                  Id:	3307601
-		#        log K source:	SCD3.02 (1968 DKa)
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	 0.00 25.0
+          log_k -15
+          delta_h 48.116 kJ
+          -gamma 0 0
+                    #                  Id:        3307601
+                    #        log K source:        SCD3.02 (1968 DKa)
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:         0.00 25.0
 Tl(OH)3 + 3 H+ = Tl+3 + 3 H2O
-	log_k 3.291
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	8713300
-		#        log K source:	NIST46.3
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	 0.00 25.0
+          log_k 3.291
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        8713300
+                    #        log K source:        NIST46.3
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:         0.00 25.0
 0.5 Hg2+2 + e- = Hg
-	log_k 6.5667
-	delta_h -45.735 kJ
-	-gamma 0 0
-		#                  Id:	3600000
-		#        log K source:	NIST2.1.1
-		#      Delta H source:	NIST2.1.1
-		#T and ionic strength:	
+          log_k 6.5667
+          delta_h -45.735 kJ
+          -gamma 0 0
+                    #                  Id:        3600000
+                    #        log K source:        NIST2.1.1
+                    #      Delta H source:        NIST2.1.1
+                    #T and ionic strength:        
 Hg(OH)2 + 2 H+ = Hg+2 + 2 H2O
-	log_k 6.194
-	delta_h -39.72 kJ
-	-gamma 0 0
-		#                  Id:	3613300
-		#        log K source:	NIST46.3
-		#      Delta H source:	NIST46.3
-		#T and ionic strength:	 0.00 25.0
+          log_k 6.194
+          delta_h -39.72 kJ
+          -gamma 0 0
+                    #                  Id:        3613300
+                    #        log K source:        NIST46.3
+                    #      Delta H source:        NIST46.3
+                    #T and ionic strength:         0.00 25.0
 Cr(OH)2+ + 2 H+ = Cr+3 + 2 H2O
-	log_k 9.5688
-	delta_h -129.62 kJ
-	-gamma 0 0
-		#                  Id:	2113300
-		#        log K source:	NIST46.3
-		#      Delta H source:	NIST46.3
-		#T and ionic strength:	 0.10 20.0
+          log_k 9.5688
+          delta_h -129.62 kJ
+          -gamma 0 0
+                    #                  Id:        2113300
+                    #        log K source:        NIST46.3
+                    #      Delta H source:        NIST46.3
+                    #T and ionic strength:         0.10 20.0
 H2O = OH- + H+
-	log_k -13.997
-	delta_h 55.81 kJ
-	-gamma 3.5 0
-		#                  Id:	3300020
-		#        log K source:	NIST46.4
-		#      Delta H source:	NIST46.4
-		#T and ionic strength:	 0.00 25.0
+          log_k -13.997
+          delta_h 55.81 kJ
+          -gamma 3.5 0
+                    #                  Id:        3300020
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        NIST46.4
+                    #T and ionic strength:         0.00 25.0
 Sn(OH)2 + 2 H+ = Sn+2 + 2 H2O
-	log_k 7.094
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	7903301
-		#        log K source:	NIST46.4
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	 0.00 25.0
+          log_k 7.094
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        7903301
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:         0.00 25.0
 Sn(OH)2 + H+ = SnOH+ + H2O
-	log_k 3.697
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	7903302
-		#        log K source:	NIST46.4
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	 0.00 25.0
+          log_k 3.697
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        7903302
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:         0.00 25.0
 Sn(OH)2 + H2O = Sn(OH)3- + H+
-	log_k -9.497
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	7903303
-		#        log K source:	NIST46.4
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	 0.00 25.0
+          log_k -9.497
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        7903303
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:         0.00 25.0
 2 Sn(OH)2 + 2 H+ = Sn2(OH)2+2 + 2 H2O
-	log_k 9.394
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	7903304
-		#        log K source:	NIST46.4
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	 0.00 25.0
+          log_k 9.394
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        7903304
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:         0.00 25.0
 3 Sn(OH)2 + 2 H+ = Sn3(OH)4+2 + 2 H2O
-	log_k 14.394
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	7903305
-		#        log K source:	NIST46.4
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	 0.00 25.0
+          log_k 14.394
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        7903305
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:         0.00 25.0
 Sn(OH)2 = HSnO2- + H+
-	log_k -8.9347
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	7903306
-		#        log K source:	Bard85
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	
+          log_k -8.9347
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        7903306
+                    #        log K source:        Bard85
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:        
 Sn(OH)6-2 + 6 H+ = Sn+4 + 6 H2O
-	log_k 21.2194
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	7913301
-		#        log K source:	Bard85
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	
+          log_k 21.2194
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        7913301
+                    #        log K source:        Bard85
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:        
 Sn(OH)6-2 = SnO3-2 + 3 H2O
-	log_k -2.2099
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	7913302
-		#        log K source:	Bard85
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	
+          log_k -2.2099
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        7913302
+                    #        log K source:        Bard85
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:        
 Pb+2 + H2O = PbOH+ + H+
-	log_k -7.597
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	6003300
-		#        log K source:	NIST46.3
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	 0.00 25.0
+          log_k -7.597
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        6003300
+                    #        log K source:        NIST46.3
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:         0.00 25.0
 Pb+2 + 2 H2O = Pb(OH)2 + 2 H+
-	log_k -17.094
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	6003301
-		#        log K source:	NIST46.3
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	 0.00 25.0
+          log_k -17.094
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        6003301
+                    #        log K source:        NIST46.3
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:         0.00 25.0
 Pb+2 + 3 H2O = Pb(OH)3- + 3 H+
-	log_k -28.091
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	6003302
-		#        log K source:	NIST46.3
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	 0.00 25.0
+          log_k -28.091
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        6003302
+                    #        log K source:        NIST46.3
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:         0.00 25.0
 2 Pb+2 + H2O = Pb2OH+3 + H+
-	log_k -6.397
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	6003303
-		#        log K source:	NIST46.3
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	 0.00 25.0
+          log_k -6.397
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        6003303
+                    #        log K source:        NIST46.3
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:         0.00 25.0
 3 Pb+2 + 4 H2O = Pb3(OH)4+2 + 4 H+
-	log_k -23.888
-	delta_h 115.24 kJ
-	-gamma 0 0
-		#                  Id:	6003304
-		#        log K source:	NIST46.3
-		#      Delta H source:	NIST46.3
-		#T and ionic strength:	 0.00 25.0
+          log_k -23.888
+          delta_h 115.24 kJ
+          -gamma 0 0
+                    #                  Id:        6003304
+                    #        log K source:        NIST46.3
+                    #      Delta H source:        NIST46.3
+                    #T and ionic strength:         0.00 25.0
 Pb+2 + 4 H2O = Pb(OH)4-2 + 4 H+
-	log_k -39.699
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	6003305
-		#        log K source:	MTQ3.11
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	
+          log_k -39.699
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        6003305
+                    #        log K source:        MTQ3.11
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:        
 4 Pb+2 + 4 H2O = Pb4(OH)4+4 + 4 H+
-	log_k -19.988
-	delta_h 88.24 kJ
-	-gamma 0 0
-		#                  Id:	6003306
-		#        log K source:	NIST46.4
-		#      Delta H source:	NIST46.4
-		#T and ionic strength:	 0.00 25.0
+          log_k -19.988
+          delta_h 88.24 kJ
+          -gamma 0 0
+                    #                  Id:        6003306
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        NIST46.4
+                    #T and ionic strength:         0.00 25.0
 H3BO3 + F- = BF(OH)3-
-	log_k -0.399
-	delta_h 7.7404 kJ
-	-gamma 2.5 0
-		#                  Id:	902700
-		#        log K source:	MTQ3.11
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	
+          log_k -0.399
+          delta_h 7.7404 kJ
+          -gamma 2.5 0
+                    #                  Id:        902700
+                    #        log K source:        MTQ3.11
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:        
 H3BO3 + 2 F- + H+ = BF2(OH)2- + H2O
-	log_k 7.63
-	delta_h 6.8408 kJ
-	-gamma 2.5 0
-		#                  Id:	902701
-		#        log K source:	MTQ3.11
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	
+          log_k 7.63
+          delta_h 6.8408 kJ
+          -gamma 2.5 0
+                    #                  Id:        902701
+                    #        log K source:        MTQ3.11
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:        
 H3BO3 + 3 F- + 2 H+ = BF3OH- + 2 H2O
-	log_k 13.22
-	delta_h -20.4897 kJ
-	-gamma 2.5 0
-		#                  Id:	902702
-		#        log K source:	NIST2.1.1
-		#      Delta H source:	NIST2.1.1
-		#T and ionic strength:	
+          log_k 13.22
+          delta_h -20.4897 kJ
+          -gamma 2.5 0
+                    #                  Id:        902702
+                    #        log K source:        NIST2.1.1
+                    #      Delta H source:        NIST2.1.1
+                    #T and ionic strength:        
 Al+3 + H2O = AlOH+2 + H+
-	log_k -4.997
-	delta_h 47.81 kJ
-	-gamma 5.4 0
-		#                  Id:	303300
-		#        log K source:	NIST46.3
-		#      Delta H source:	NIST46.3
-		#T and ionic strength:	 0.00 25.0
+          log_k -4.997
+          delta_h 47.81 kJ
+          -gamma 5.4 0
+                    #                  Id:        303300
+                    #        log K source:        NIST46.3
+                    #      Delta H source:        NIST46.3
+                    #T and ionic strength:         0.00 25.0
 Al+3 + 2 H2O = Al(OH)2+ + 2 H+
-	log_k -10.094
-	delta_h 0 kJ
-	-gamma 5.4 0
-		#                  Id:	303301
-		#        log K source:	NIST46.3
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	 0.00 25.0
+          log_k -10.094
+          delta_h 0 kJ
+          -gamma 5.4 0
+                    #                  Id:        303301
+                    #        log K source:        NIST46.3
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:         0.00 25.0
 Al+3 + 3 H2O = Al(OH)3 + 3 H+
-	log_k -16.791
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	303303
-		#        log K source:	NIST46.3
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	 0.00 25.0
+          log_k -16.791
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        303303
+                    #        log K source:        NIST46.3
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:         0.00 25.0
 Al+3 + 4 H2O = Al(OH)4- + 4 H+
-	log_k -22.688
-	delta_h 173.24 kJ
-	-gamma 4.5 0
-		#                  Id:	303302
-		#        log K source:	NIST46.3
-		#      Delta H source:	NIST46.3
-		#T and ionic strength:	 0.00 25.0
+          log_k -22.688
+          delta_h 173.24 kJ
+          -gamma 4.5 0
+                    #                  Id:        303302
+                    #        log K source:        NIST46.3
+                    #      Delta H source:        NIST46.3
+                    #T and ionic strength:         0.00 25.0
 Tl+ + H2O = TlOH + H+
-	log_k -13.207
-	delta_h 56.81 kJ
-	-gamma 0 0
-		#                  Id:	8703300
-		#        log K source:	NIST46.3
-		#      Delta H source:	NIST46.3
-		#T and ionic strength:	 0.00 25.0
+          log_k -13.207
+          delta_h 56.81 kJ
+          -gamma 0 0
+                    #                  Id:        8703300
+                    #        log K source:        NIST46.3
+                    #      Delta H source:        NIST46.3
+                    #T and ionic strength:         0.00 25.0
 Tl(OH)3 + 2 H+ = TlOH+2 + 2 H2O
-	log_k 2.694
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	8713301
-		#        log K source:	NIST46.3
-		#      Delta H source:	NIST46.3
-		#T and ionic strength:	 0.00 25.0
+          log_k 2.694
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        8713301
+                    #        log K source:        NIST46.3
+                    #      Delta H source:        NIST46.3
+                    #T and ionic strength:         0.00 25.0
 Tl(OH)3 + H+ = Tl(OH)2+ + H2O
-	log_k 1.897
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	8713302
-		#        log K source:	NIST46.3
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	 0.00 25.0
+          log_k 1.897
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        8713302
+                    #        log K source:        NIST46.3
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:         0.00 25.0
 Tl(OH)3 + H2O = Tl(OH)4- + H+
-	log_k -11.697
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	8713303
-		#        log K source:	NIST46.3
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	 0.00 25.0
+          log_k -11.697
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        8713303
+                    #        log K source:        NIST46.3
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:         0.00 25.0
 Zn+2 + H2O = ZnOH+ + H+
-	log_k -8.997
-	delta_h 55.81 kJ
-	-gamma 0 0
-		#                  Id:	9503300
-		#        log K source:	NIST46.3
-		#      Delta H source:	NIST46.3
-		#T and ionic strength:	 0.00 25.0
+          log_k -8.997
+          delta_h 55.81 kJ
+          -gamma 0 0
+                    #                  Id:        9503300
+                    #        log K source:        NIST46.3
+                    #      Delta H source:        NIST46.3
+                    #T and ionic strength:         0.00 25.0
 Zn+2 + 2 H2O = Zn(OH)2 + 2 H+
-	log_k -17.794
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	9503301
-		#        log K source:	NIST46.3
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	 0.00 25.0
+          log_k -17.794
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        9503301
+                    #        log K source:        NIST46.3
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:         0.00 25.0
 Zn+2 + 3 H2O = Zn(OH)3- + 3 H+
-	log_k -28.091
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	9503302
-		#        log K source:	NIST46.3
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	 0.00 25.0
+          log_k -28.091
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        9503302
+                    #        log K source:        NIST46.3
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:         0.00 25.0
 Zn+2 + 4 H2O = Zn(OH)4-2 + 4 H+
-	log_k -40.488
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	9503303
-		#        log K source:	NIST46.3
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	 0.00 25.0
+          log_k -40.488
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        9503303
+                    #        log K source:        NIST46.3
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:         0.00 25.0
 Cd+2 + H2O = CdOH+ + H+
-	log_k -10.097
-	delta_h 54.81 kJ
-	-gamma 0 0
-		#                  Id:	1603300
-		#        log K source:	NIST46.3
-		#      Delta H source:	NIST46.3
-		#T and ionic strength:	 0.00 25.0
+          log_k -10.097
+          delta_h 54.81 kJ
+          -gamma 0 0
+                    #                  Id:        1603300
+                    #        log K source:        NIST46.3
+                    #      Delta H source:        NIST46.3
+                    #T and ionic strength:         0.00 25.0
 Cd+2 + 2 H2O = Cd(OH)2 + 2 H+
-	log_k -20.294
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	1603301
-		#        log K source:	NIST46.3
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	 0.00 25.0
+          log_k -20.294
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        1603301
+                    #        log K source:        NIST46.3
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:         0.00 25.0
 Cd+2 + 3 H2O = Cd(OH)3- + 3 H+
-	log_k -32.505
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	1603302
-		#        log K source:	NIST46.3
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	 3.00 25.0
+          log_k -32.505
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        1603302
+                    #        log K source:        NIST46.3
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:         3.00 25.0
 Cd+2 + 4 H2O = Cd(OH)4-2 + 4 H+
-	log_k -47.288
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	1603303
-		#        log K source:	NIST46.3
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	 0.00 25.0
+          log_k -47.288
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        1603303
+                    #        log K source:        NIST46.3
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:         0.00 25.0
 2 Cd+2 + H2O = Cd2OH+3 + H+
-	log_k -9.397
-	delta_h 45.81 kJ
-	-gamma 0 0
-		#                  Id:	1603304
-		#        log K source:	NIST46.3
-		#      Delta H source:	NIST46.3
-		#T and ionic strength:	 0.00 25.0
+          log_k -9.397
+          delta_h 45.81 kJ
+          -gamma 0 0
+                    #                  Id:        1603304
+                    #        log K source:        NIST46.3
+                    #      Delta H source:        NIST46.3
+                    #T and ionic strength:         0.00 25.0
 Hg(OH)2 + H+ = HgOH+ + H2O
-	log_k 2.797
-	delta_h -18.91 kJ
-	-gamma 0 0
-		#                  Id:	3613302
-		#        log K source:	NIST46.3
-		#      Delta H source:	NIST46.3
-		#T and ionic strength:	 0.00 25.0
+          log_k 2.797
+          delta_h -18.91 kJ
+          -gamma 0 0
+                    #                  Id:        3613302
+                    #        log K source:        NIST46.3
+                    #      Delta H source:        NIST46.3
+                    #T and ionic strength:         0.00 25.0
 Hg(OH)2 + H2O = Hg(OH)3- + H+
-	log_k -14.897
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	3613303
-		#        log K source:	NIST46.3
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	 0.00 25.0
+          log_k -14.897
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        3613303
+                    #        log K source:        NIST46.3
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:         0.00 25.0
 Cu+2 + H2O = CuOH+ + H+
-	log_k -7.497
-	delta_h 35.81 kJ
-	-gamma 4 0
-		#                  Id:	2313300
-		#        log K source:	NIST46.3
-		#      Delta H source:	NIST46.3
-		#T and ionic strength:	 0.00 25.0
+          log_k -7.497
+          delta_h 35.81 kJ
+          -gamma 4 0
+                    #                  Id:        2313300
+                    #        log K source:        NIST46.3
+                    #      Delta H source:        NIST46.3
+                    #T and ionic strength:         0.00 25.0
 Cu+2 + 2 H2O = Cu(OH)2 + 2 H+
-	log_k -16.194
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	2313301
-		#        log K source:	NIST46.3
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	 0.00 25.0
+          log_k -16.194
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        2313301
+                    #        log K source:        NIST46.3
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:         0.00 25.0
 Cu+2 + 3 H2O = Cu(OH)3- + 3 H+
-	log_k -26.879
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	2313302
-		#        log K source:	NIST46.3
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	 1.00 25.0
+          log_k -26.879
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        2313302
+                    #        log K source:        NIST46.3
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:         1.00 25.0
 Cu+2 + 4 H2O = Cu(OH)4-2 + 4 H+
-	log_k -39.98
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	2313303
-		#        log K source:	NIST46.3
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	 1.00 25.0
+          log_k -39.98
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        2313303
+                    #        log K source:        NIST46.3
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:         1.00 25.0
 2 Cu+2 + 2 H2O = Cu2(OH)2+2 + 2 H+
-	log_k -10.594
-	delta_h 76.62 kJ
-	-gamma 0 0
-		#                  Id:	2313304
-		#        log K source:	NIST46.3
-		#      Delta H source:	NIST46.3
-		#T and ionic strength:	 0.00 25.0
+          log_k -10.594
+          delta_h 76.62 kJ
+          -gamma 0 0
+                    #                  Id:        2313304
+                    #        log K source:        NIST46.3
+                    #      Delta H source:        NIST46.3
+                    #T and ionic strength:         0.00 25.0
 Ag+ + H2O = AgOH + H+
-	log_k -11.997
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	203300
-		#        log K source:	NIST46.3
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	 0.00 25.0
+          log_k -11.997
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        203300
+                    #        log K source:        NIST46.3
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:         0.00 25.0
 Ag+ + 2 H2O = Ag(OH)2- + 2 H+
-	log_k -24.004
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	203301
-		#        log K source:	NIST46.3
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	 0.00 25.0
+          log_k -24.004
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        203301
+                    #        log K source:        NIST46.3
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:         0.00 25.0
 Ni+2 + H2O = NiOH+ + H+
-	log_k -9.897
-	delta_h 51.81 kJ
-	-gamma 0 0
-		#                  Id:	5403300
-		#        log K source:	NIST46.3
-		#      Delta H source:	NIST46.3
-		#T and ionic strength:	 0.00 25.0
+          log_k -9.897
+          delta_h 51.81 kJ
+          -gamma 0 0
+                    #                  Id:        5403300
+                    #        log K source:        NIST46.3
+                    #      Delta H source:        NIST46.3
+                    #T and ionic strength:         0.00 25.0
 Ni+2 + 2 H2O = Ni(OH)2 + 2 H+
-	log_k -18.994
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	5403301
-		#        log K source:	NIST46.3
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	 0.00 25.0
+          log_k -18.994
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        5403301
+                    #        log K source:        NIST46.3
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:         0.00 25.0
 Ni+2 + 3 H2O = Ni(OH)3- + 3 H+
-	log_k -29.991
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	5403302
-		#        log K source:	NIST46.3
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	 0.00 25.0
+          log_k -29.991
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        5403302
+                    #        log K source:        NIST46.3
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:         0.00 25.0
 Co+2 + H2O = CoOH+ + H+
-	log_k -9.697
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	2003300
-		#        log K source:	NIST46.4
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	 0.00 25.0
+          log_k -9.697
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        2003300
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:         0.00 25.0
 Co+2 + 2 H2O = Co(OH)2 + 2 H+
-	log_k -18.794
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	2003301
-		#        log K source:	NIST46.4
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	 0.00 25.0
+          log_k -18.794
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        2003301
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:         0.00 25.0
 Co+2 + 3 H2O = Co(OH)3- + 3 H+
-	log_k -31.491
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	2003302
-		#        log K source:	NIST46.4
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	 0.00 25.0
+          log_k -31.491
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        2003302
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:         0.00 25.0
 Co+2 + 4 H2O = Co(OH)4-2 + 4 H+
-	log_k -46.288
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	2003303
-		#        log K source:	NIST46.4
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	 0.00 25.0
+          log_k -46.288
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        2003303
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:         0.00 25.0
 2 Co+2 + H2O = Co2OH+3 + H+
-	log_k -10.997
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	2003304
-		#        log K source:	NIST46.4
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	 0.00 25.0
+          log_k -10.997
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        2003304
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:         0.00 25.0
 4 Co+2 + 4 H2O = Co4(OH)4+4 + 4 H+
-	log_k -30.488
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	2003306
-		#        log K source:	NIST46.4
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	 0.00 25.0
+          log_k -30.488
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        2003306
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:         0.00 25.0
 Co+2 + 2 H2O = CoOOH- + 3 H+
-	log_k -32.0915
-	delta_h 260.454 kJ
-	-gamma 0 0
-		#                  Id:	2003305
-		#        log K source:	NIST2.1.1
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	
+          log_k -32.0915
+          delta_h 260.454 kJ
+          -gamma 0 0
+                    #                  Id:        2003305
+                    #        log K source:        NIST2.1.1
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:        
 Co+3 + H2O = CoOH+2 + H+
-	log_k -1.291
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	2013300
-		#        log K source:	NIST46.4
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	 3.00 25.0
+          log_k -1.291
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        2013300
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:         3.00 25.0
 Fe+2 + H2O = FeOH+ + H+
-	log_k -9.397
-	delta_h 55.81 kJ
-	-gamma 5 0
-		#                  Id:	2803300
-		#        log K source:	NIST46.3
-		#      Delta H source:	NIST46.3
-		#T and ionic strength:	 0.00 25.0
+          log_k -9.397
+          delta_h 55.81 kJ
+          -gamma 5 0
+                    #                  Id:        2803300
+                    #        log K source:        NIST46.3
+                    #      Delta H source:        NIST46.3
+                    #T and ionic strength:         0.00 25.0
 Fe+2 + 2 H2O = Fe(OH)2 + 2 H+
-	log_k -20.494
-	delta_h 119.62 kJ
-	-gamma 0 0
-		#                  Id:	2803302
-		#        log K source:	NIST46.3
-		#      Delta H source:	NIST46.3
-		#T and ionic strength:	 0.00 25.0
+          log_k -20.494
+          delta_h 119.62 kJ
+          -gamma 0 0
+                    #                  Id:        2803302
+                    #        log K source:        NIST46.3
+                    #      Delta H source:        NIST46.3
+                    #T and ionic strength:         0.00 25.0
 Fe+2 + 3 H2O = Fe(OH)3- + 3 H+
-	log_k -28.991
-	delta_h 126.43 kJ
-	-gamma 5 0
-		#                  Id:	2803301
-		#        log K source:	NIST46.3
-		#      Delta H source:	NIST46.3
-		#T and ionic strength:	 0.00 25.0
+          log_k -28.991
+          delta_h 126.43 kJ
+          -gamma 5 0
+                    #                  Id:        2803301
+                    #        log K source:        NIST46.3
+                    #      Delta H source:        NIST46.3
+                    #T and ionic strength:         0.00 25.0
 Fe+3 + H2O = FeOH+2 + H+
-	log_k -2.187
-	delta_h 41.81 kJ
-	-gamma 5 0
-		#                  Id:	2813300
-		#        log K source:	NIST46.3
-		#      Delta H source:	NIST46.3
-		#T and ionic strength:	 0.00 25.0
+          log_k -2.187
+          delta_h 41.81 kJ
+          -gamma 5 0
+                    #                  Id:        2813300
+                    #        log K source:        NIST46.3
+                    #      Delta H source:        NIST46.3
+                    #T and ionic strength:         0.00 25.0
 Fe+3 + 2 H2O = Fe(OH)2+ + 2 H+
-	log_k -4.594
-	delta_h 0 kJ
-	-gamma 5.4 0
-		#                  Id:	2813301
-		#        log K source:	NIST46.3
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	 0.00 25.0
+          log_k -4.594
+          delta_h 0 kJ
+          -gamma 5.4 0
+                    #                  Id:        2813301
+                    #        log K source:        NIST46.3
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:         0.00 25.0
 Fe+3 + 3 H2O = Fe(OH)3 + 3 H+
-	log_k -12.56
-	delta_h 103.8 kJ
-	-gamma 0 0
-		#                  Id:	2813302
-		#        log K source:	Nord90
-		#      Delta H source:	Nord90
-		#T and ionic strength:	 0.00 25.0
+          log_k -12.56
+          delta_h 103.8 kJ
+          -gamma 0 0
+                    #                  Id:        2813302
+                    #        log K source:        Nord90
+                    #      Delta H source:        Nord90
+                    #T and ionic strength:         0.00 25.0
 Fe+3 + 4 H2O = Fe(OH)4- + 4 H+
-	log_k -21.588
-	delta_h 0 kJ
-	-gamma 5.4 0
-		#                  Id:	2813303
-		#        log K source:	NIST46.3
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	 0.00 25.0
+          log_k -21.588
+          delta_h 0 kJ
+          -gamma 5.4 0
+                    #                  Id:        2813303
+                    #        log K source:        NIST46.3
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:         0.00 25.0
 2 Fe+3 + 2 H2O = Fe2(OH)2+4 + 2 H+
-	log_k -2.854
-	delta_h 57.62 kJ
-	-gamma 0 0
-		#                  Id:	2813304
-		#        log K source:	NIST46.3
-		#      Delta H source:	NIST46.3
-		#T and ionic strength:	 0.00 25.0
+          log_k -2.854
+          delta_h 57.62 kJ
+          -gamma 0 0
+                    #                  Id:        2813304
+                    #        log K source:        NIST46.3
+                    #      Delta H source:        NIST46.3
+                    #T and ionic strength:         0.00 25.0
 3 Fe+3 + 4 H2O = Fe3(OH)4+5 + 4 H+
-	log_k -6.288
-	delta_h 65.24 kJ
-	-gamma 0 0
-		#                  Id:	2813305
-		#        log K source:	NIST46.3
-		#      Delta H source:	NIST46.3
-		#T and ionic strength:	 0.00 25.0
+          log_k -6.288
+          delta_h 65.24 kJ
+          -gamma 0 0
+                    #                  Id:        2813305
+                    #        log K source:        NIST46.3
+                    #      Delta H source:        NIST46.3
+                    #T and ionic strength:         0.00 25.0
 Mn+2 + H2O = MnOH+ + H+
-	log_k -10.597
-	delta_h 55.81 kJ
-	-gamma 5 0
-		#                  Id:	4703300
-		#        log K source:	NIST46.3
-		#      Delta H source:	NIST46.3
-		#T and ionic strength:	 0.00 25.0
+          log_k -10.597
+          delta_h 55.81 kJ
+          -gamma 5 0
+                    #                  Id:        4703300
+                    #        log K source:        NIST46.3
+                    #      Delta H source:        NIST46.3
+                    #T and ionic strength:         0.00 25.0
 Mn+2 + 3 H2O = Mn(OH)3- + 3 H+
-	log_k -34.8
-	delta_h 0 kJ
-	-gamma 5 0
-		#                  Id:	4703301
-		#        log K source:	MTQ3.11
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	
+          log_k -34.8
+          delta_h 0 kJ
+          -gamma 5 0
+                    #                  Id:        4703301
+                    #        log K source:        MTQ3.11
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:        
 Mn+2 + 4 H2O = Mn(OH)4-2 + 4 H+
-	log_k -48.288
-	delta_h 0 kJ
-	-gamma 5 0
-		#                  Id:	4703302
-		#        log K source:	NIST46.4
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	 0.00 25.0
+          log_k -48.288
+          delta_h 0 kJ
+          -gamma 5 0
+                    #                  Id:        4703302
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:         0.00 25.0
 Mn+2 + 4 H2O = MnO4- + 8 H+ + 5 e-
-	log_k -127.794
-	delta_h 822.67 kJ
-	-gamma 3 0
-		#                  Id:	4700020
-		#        log K source:	NIST2.1.1
-		#      Delta H source:	NIST2.1.1
-		#T and ionic strength:	
+          log_k -127.794
+          delta_h 822.67 kJ
+          -gamma 3 0
+                    #                  Id:        4700020
+                    #        log K source:        NIST2.1.1
+                    #      Delta H source:        NIST2.1.1
+                    #T and ionic strength:        
 Mn+2 + 4 H2O = MnO4-2 + 8 H+ + 4 e-
-	log_k -118.422
-	delta_h 711.07 kJ
-	-gamma 5 0
-		#                  Id:	4700021
-		#        log K source:	NIST2.1.1
-		#      Delta H source:	NIST2.1.1
-		#T and ionic strength:	
+          log_k -118.422
+          delta_h 711.07 kJ
+          -gamma 5 0
+                    #                  Id:        4700021
+                    #        log K source:        NIST2.1.1
+                    #      Delta H source:        NIST2.1.1
+                    #T and ionic strength:        
 Cr(OH)2+ + H+ = Cr(OH)+2 + H2O
-	log_k 5.9118
-	delta_h -77.91 kJ
-	-gamma 0 0
-		#                  Id:	2113301
-		#        log K source:	NIST46.3
-		#      Delta H source:	NIST46.3
-		#T and ionic strength:	 0.00 25.0
+          log_k 5.9118
+          delta_h -77.91 kJ
+          -gamma 0 0
+                    #                  Id:        2113301
+                    #        log K source:        NIST46.3
+                    #      Delta H source:        NIST46.3
+                    #T and ionic strength:         0.00 25.0
 Cr(OH)2+ + H2O = Cr(OH)3 + H+
-	log_k -8.4222
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	2113302
-		#        log K source:	SCD3.02 (1983 RCa)
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	 0.00 25.0
+          log_k -8.4222
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        2113302
+                    #        log K source:        SCD3.02 (1983 RCa)
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:         0.00 25.0
 Cr(OH)2+ + 2 H2O = Cr(OH)4- + 2 H+
-	log_k -17.8192
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	2113303
-		#        log K source:	SCD3.02 (1983 RCa)
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	 0.00 25.0
+          log_k -17.8192
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        2113303
+                    #        log K source:        SCD3.02 (1983 RCa)
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:         0.00 25.0
 Cr(OH)2+ = CrO2- + 2 H+
-	log_k -17.7456
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	2113304
-		#        log K source:	MTQ3.11
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	
+          log_k -17.7456
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        2113304
+                    #        log K source:        MTQ3.11
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:        
 V+2 + H2O = VOH+ + H+
-	log_k -6.487
-	delta_h 59.81 kJ
-	-gamma 0 0
-		#                  Id:	9003300
-		#        log K source:	NIST46.3
-		#      Delta H source:	NIST46.3
-		#T and ionic strength:	 0.00 25.0
+          log_k -6.487
+          delta_h 59.81 kJ
+          -gamma 0 0
+                    #                  Id:        9003300
+                    #        log K source:        NIST46.3
+                    #      Delta H source:        NIST46.3
+                    #T and ionic strength:         0.00 25.0
 V+3 + H2O = VOH+2 + H+
-	log_k -2.297
-	delta_h 43.81 kJ
-	-gamma 0 0
-		#                  Id:	9013300
-		#        log K source:	NIST46.3
-		#      Delta H source:	NIST46.3
-		#T and ionic strength:	 0.00 25.0
+          log_k -2.297
+          delta_h 43.81 kJ
+          -gamma 0 0
+                    #                  Id:        9013300
+                    #        log K source:        NIST46.3
+                    #      Delta H source:        NIST46.3
+                    #T and ionic strength:         0.00 25.0
 V+3 + 2 H2O = V(OH)2+ + 2 H+
-	log_k -6.274
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	9013301
-		#        log K source:	NIST46.3
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	 1.00 20.0
+          log_k -6.274
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        9013301
+                    #        log K source:        NIST46.3
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:         1.00 20.0
 V+3 + 3 H2O = V(OH)3 + 3 H+
-	log_k -3.0843
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	9013302
-		#        log K source:	SCD3.02 (1978 TKa)
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	 0.10 20.0
+          log_k -3.0843
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        9013302
+                    #        log K source:        SCD3.02 (1978 TKa)
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:         0.10 20.0
 2 V+3 + 2 H2O = V2(OH)2+4 + 2 H+
-	log_k -3.794
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	9013304
-		#        log K source:	NIST46.3
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	 0.00 25.0
+          log_k -3.794
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        9013304
+                    #        log K source:        NIST46.3
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:         0.00 25.0
 2 V+3 + 3 H2O = V2(OH)3+3 + 3 H+
-	log_k -10.1191
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	9013303
-		#        log K source:	NIST46.3
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	 3.00 25.0
+          log_k -10.1191
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        9013303
+                    #        log K source:        NIST46.3
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:         3.00 25.0
 VO+2 + 2 H2O = V(OH)3+ + H+
-	log_k -5.697
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	9023300
-		#        log K source:	NIST46.4
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	 0.00 25.0
+          log_k -5.697
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        9023300
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:         0.00 25.0
 2 VO+2 + 2 H2O = H2V2O4+2 + 2 H+
-	log_k -6.694
-	delta_h 53.62 kJ
-	-gamma 0 0
-		#                  Id:	9023301
-		#        log K source:	NIST46.4
-		#      Delta H source:	NIST46.4
-		#T and ionic strength:	 0.00 25.0
+          log_k -6.694
+          delta_h 53.62 kJ
+          -gamma 0 0
+                    #                  Id:        9023301
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        NIST46.4
+                    #T and ionic strength:         0.00 25.0
 U+4 + H2O = UOH+3 + H+
-	log_k -0.597
-	delta_h 47.81 kJ
-	-gamma 0 0
-		#                  Id:	8913300
-		#        log K source:	NIST46.3
-		#      Delta H source:	NIST46.3
-		#T and ionic strength:	 0.00 25.0
+          log_k -0.597
+          delta_h 47.81 kJ
+          -gamma 0 0
+                    #                  Id:        8913300
+                    #        log K source:        NIST46.3
+                    #      Delta H source:        NIST46.3
+                    #T and ionic strength:         0.00 25.0
 U+4 + 2 H2O = U(OH)2+2 + 2 H+
-	log_k -2.27
-	delta_h 74.1823 kJ
-	-gamma 0 0
-		#                  Id:	8913301
-		#        log K source:	MTQ3.11
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	
+          log_k -2.27
+          delta_h 74.1823 kJ
+          -gamma 0 0
+                    #                  Id:        8913301
+                    #        log K source:        MTQ3.11
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:        
 U+4 + 3 H2O = U(OH)3+ + 3 H+
-	log_k -4.935
-	delta_h 94.7467 kJ
-	-gamma 0 0
-		#                  Id:	8913302
-		#        log K source:	MTQ3.11
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	
+          log_k -4.935
+          delta_h 94.7467 kJ
+          -gamma 0 0
+                    #                  Id:        8913302
+                    #        log K source:        MTQ3.11
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:        
 U+4 + 4 H2O = U(OH)4 + 4 H+
-	log_k -8.498
-	delta_h 103.596 kJ
-	-gamma 0 0
-		#                  Id:	8913303
-		#        log K source:	MTQ3.11
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	
+          log_k -8.498
+          delta_h 103.596 kJ
+          -gamma 0 0
+                    #                  Id:        8913303
+                    #        log K source:        MTQ3.11
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:        
 U+4 + 5 H2O = U(OH)5- + 5 H+
-	log_k -13.12
-	delta_h 115.374 kJ
-	-gamma 0 0
-		#                  Id:	8913304
-		#        log K source:	MTQ3.11
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	
+          log_k -13.12
+          delta_h 115.374 kJ
+          -gamma 0 0
+                    #                  Id:        8913304
+                    #        log K source:        MTQ3.11
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:        
 6 U+4 + 15 H2O = U6(OH)15+9 + 15 H+
-	log_k -17.155
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	8913305
-		#        log K source:	NIST46.3
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	 0.00 25.0
+          log_k -17.155
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        8913305
+                    #        log K source:        NIST46.3
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:         0.00 25.0
 UO2+2 + H2O = UO2OH+ + H+
-	log_k -5.897
-	delta_h 47.81 kJ
-	-gamma 0 0
-		#                  Id:	8933300
-		#        log K source:	NIST46.3
-		#      Delta H source:	NIST46.3
-		#T and ionic strength:	 0.00 25.0
+          log_k -5.897
+          delta_h 47.81 kJ
+          -gamma 0 0
+                    #                  Id:        8933300
+                    #        log K source:        NIST46.3
+                    #      Delta H source:        NIST46.3
+                    #T and ionic strength:         0.00 25.0
 2 UO2+2 + 2 H2O = (UO2)2(OH)2+2 + 2 H+
-	log_k -5.574
-	delta_h 41.82 kJ
-	-gamma 0 0
-		#                  Id:	8933301
-		#        log K source:	NIST46.3
-		#      Delta H source:	NIST46.3
-		#T and ionic strength:	 0.00 25.0
+          log_k -5.574
+          delta_h 41.82 kJ
+          -gamma 0 0
+                    #                  Id:        8933301
+                    #        log K source:        NIST46.3
+                    #      Delta H source:        NIST46.3
+                    #T and ionic strength:         0.00 25.0
 3 UO2+2 + 5 H2O = (UO2)3(OH)5+ + 5 H+
-	log_k -15.585
-	delta_h 108.05 kJ
-	-gamma 0 0
-		#                  Id:	8933302
-		#        log K source:	NIST46.3
-		#      Delta H source:	NIST46.3
-		#T and ionic strength:	 0.00 25.0
+          log_k -15.585
+          delta_h 108.05 kJ
+          -gamma 0 0
+                    #                  Id:        8933302
+                    #        log K source:        NIST46.3
+                    #      Delta H source:        NIST46.3
+                    #T and ionic strength:         0.00 25.0
 Be+2 + H2O = BeOH+ + H+
-	log_k -5.397
-	delta_h 0 kJ
-	-gamma 6.5 0
-		#                  Id:	1103301
-		#        log K source:	NIST46.4
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	 0.00 25.0
+          log_k -5.397
+          delta_h 0 kJ
+          -gamma 6.5 0
+                    #                  Id:        1103301
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:         0.00 25.0
 Be+2 + 2 H2O = Be(OH)2 + 2 H+
-	log_k -13.594
-	delta_h 0 kJ
-	-gamma 6.5 0
-		#                  Id:	1103302
-		#        log K source:	NIST46.4
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	 0.00 25.0
+          log_k -13.594
+          delta_h 0 kJ
+          -gamma 6.5 0
+                    #                  Id:        1103302
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:         0.00 25.0
 Be+2 + 3 H2O = Be(OH)3- + 3 H+
-	log_k -23.191
-	delta_h 0 kJ
-	-gamma 6.5 0
-		#                  Id:	1103303
-		#        log K source:	NIST46.4
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	 0.00 25.0
+          log_k -23.191
+          delta_h 0 kJ
+          -gamma 6.5 0
+                    #                  Id:        1103303
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:         0.00 25.0
 Be+2 + 4 H2O = Be(OH)4-2 + 4 H+
-	log_k -37.388
-	delta_h 0 kJ
-	-gamma 6.5 0
-		#                  Id:	1103304
-		#        log K source:	NIST46.4
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	 0.00 25.0
+          log_k -37.388
+          delta_h 0 kJ
+          -gamma 6.5 0
+                    #                  Id:        1103304
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:         0.00 25.0
 2 Be+2 + H2O = Be2OH+3 + H+
-	log_k -3.177
-	delta_h 0 kJ
-	-gamma 6.5 0
-		#                  Id:	1103305
-		#        log K source:	NIST46.4
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	 0.10 25.0
+          log_k -3.177
+          delta_h 0 kJ
+          -gamma 6.5 0
+                    #                  Id:        1103305
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:         0.10 25.0
 3 Be+2 + 3 H2O = Be3(OH)3+3 + 3 H+
-	log_k -8.8076
-	delta_h 0 kJ
-	-gamma 6.5 0
-		#                  Id:	1103306
-		#        log K source:	NIST46.4
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	 0.10 25.0
+          log_k -8.8076
+          delta_h 0 kJ
+          -gamma 6.5 0
+                    #                  Id:        1103306
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:         0.10 25.0
 Mg+2 + H2O = MgOH+ + H+
-	log_k -11.397
-	delta_h 67.81 kJ
-	-gamma 6.5 0
-		#                  Id:	4603300
-		#        log K source:	NIST46.3
-		#      Delta H source:	NIST46.3
-		#T and ionic strength:	 0.00 25.0
+          log_k -11.397
+          delta_h 67.81 kJ
+          -gamma 6.5 0
+                    #                  Id:        4603300
+                    #        log K source:        NIST46.3
+                    #      Delta H source:        NIST46.3
+                    #T and ionic strength:         0.00 25.0
 Ca+2 + H2O = CaOH+ + H+
-	log_k -12.697
-	delta_h 64.11 kJ
-	-gamma 6 0
-		#                  Id:	1503300
-		#        log K source:	NIST46.3
-		#      Delta H source:	NIST46.3
-		#T and ionic strength:	 0.00 25.0
+          log_k -12.697
+          delta_h 64.11 kJ
+          -gamma 6 0
+                    #                  Id:        1503300
+                    #        log K source:        NIST46.3
+                    #      Delta H source:        NIST46.3
+                    #T and ionic strength:         0.00 25.0
 Sr+2 + H2O = SrOH+ + H+
-	log_k -13.177
-	delta_h 60.81 kJ
-	-gamma 5 0
-		#                  Id:	8003300
-		#        log K source:	NIST46.3
-		#      Delta H source:	NIST46.3
-		#T and ionic strength:	 0.00 25.0
+          log_k -13.177
+          delta_h 60.81 kJ
+          -gamma 5 0
+                    #                  Id:        8003300
+                    #        log K source:        NIST46.3
+                    #      Delta H source:        NIST46.3
+                    #T and ionic strength:         0.00 25.0
 Ba+2 + H2O = BaOH+ + H+
-	log_k -13.357
-	delta_h 60.81 kJ
-	-gamma 5 0
-		#                  Id:	1003300
-		#        log K source:	NIST46.3
-		#      Delta H source:	NIST46.3
-		#T and ionic strength:	 0.00 25.0
+          log_k -13.357
+          delta_h 60.81 kJ
+          -gamma 5 0
+                    #                  Id:        1003300
+                    #        log K source:        NIST46.3
+                    #      Delta H source:        NIST46.3
+                    #T and ionic strength:         0.00 25.0
 H+ + F- = HF
-	log_k 3.17
-	delta_h 13.3 kJ
-	-gamma 0 0
-		#                  Id:	3302700
-		#        log K source:	NIST46.3
-		#      Delta H source:	NIST46.3
-		#T and ionic strength:	 0.00 25.0
+          log_k 3.17
+          delta_h 13.3 kJ
+          -gamma 0 0
+                    #                  Id:        3302700
+                    #        log K source:        NIST46.3
+                    #      Delta H source:        NIST46.3
+                    #T and ionic strength:         0.00 25.0
 H+ + 2 F- = HF2-
-	log_k 3.75
-	delta_h 17.4 kJ
-	-gamma 3.5 0
-		#                  Id:	3302701
-		#        log K source:	NIST46.3
-		#      Delta H source:	NIST46.3
-		#T and ionic strength:	 0.00 25.0
+          log_k 3.75
+          delta_h 17.4 kJ
+          -gamma 3.5 0
+                    #                  Id:        3302701
+                    #        log K source:        NIST46.3
+                    #      Delta H source:        NIST46.3
+                    #T and ionic strength:         0.00 25.0
 2 F- + 2 H+ = H2F2
-	log_k 6.768
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	3302702
-		#        log K source:	MTQ3.11
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	
+          log_k 6.768
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        3302702
+                    #        log K source:        MTQ3.11
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:        
 Sb(OH)3 + F- + H+ = SbOF + 2 H2O
-	log_k 6.1864
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	7402700
-		#        log K source:	PNL89
-		#      Delta H source:	PNL89
-		#T and ionic strength:	
+          log_k 6.1864
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        7402700
+                    #        log K source:        PNL89
+                    #      Delta H source:        PNL89
+                    #T and ionic strength:        
 Sb(OH)3 + F- + H+ = Sb(OH)2F + H2O
-	log_k 6.1937
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	7402702
-		#        log K source:	PNL89
-		#      Delta H source:	PNL89
-		#T and ionic strength:	
+          log_k 6.1937
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        7402702
+                    #        log K source:        PNL89
+                    #      Delta H source:        PNL89
+                    #T and ionic strength:        
 H4SiO4 + 4 H+ + 6 F- = SiF6-2 + 4 H2O
-	log_k 30.18
-	delta_h -68 kJ
-	-gamma 5 0
-		#                  Id:	7702700
-		#        log K source:	Nord90
-		#      Delta H source:	Nord90
-		#T and ionic strength:	 0.00 25.0
+          log_k 30.18
+          delta_h -68 kJ
+          -gamma 5 0
+                    #                  Id:        7702700
+                    #        log K source:        Nord90
+                    #      Delta H source:        Nord90
+                    #T and ionic strength:         0.00 25.0
 Sn(OH)2 + 2 H+ + F- = SnF+ + 2 H2O
-	log_k 11.582
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	7902701
-		#        log K source:	NIST46.4
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	 1.00 25.0
+          log_k 11.582
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        7902701
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:         1.00 25.0
 Sn(OH)2 + 2 H+ + 2 F- = SnF2 + 2 H2O
-	log_k 14.386
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	7902702
-		#        log K source:	NIST46.4
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	 1.00 25.0
+          log_k 14.386
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        7902702
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:         1.00 25.0
 Sn(OH)2 + 2 H+ + 3 F- = SnF3- + 2 H2O
-	log_k 17.206
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	7902703
-		#        log K source:	NIST46.4
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	 1.00 25.0
+          log_k 17.206
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        7902703
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:         1.00 25.0
 Sn(OH)6-2 + 6 H+ + 6 F- = SnF6-2 + 6 H2O
-	log_k 33.5844
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	7912701
-		#        log K source:	Bard85
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	
+          log_k 33.5844
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        7912701
+                    #        log K source:        Bard85
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:        
 Pb+2 + F- = PbF+
-	log_k 1.848
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	6002700
-		#        log K source:	NIST46.3
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	 1.00 25.0
+          log_k 1.848
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        6002700
+                    #        log K source:        NIST46.3
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:         1.00 25.0
 Pb+2 + 2 F- = PbF2
-	log_k 3.142
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	6002701
-		#        log K source:	NIST46.3
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	 1.00 25.0
+          log_k 3.142
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        6002701
+                    #        log K source:        NIST46.3
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:         1.00 25.0
 Pb+2 + 3 F- = PbF3-
-	log_k 3.42
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	6002702
-		#        log K source:	SCD3.02 (1956 TKa)
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	 0.00 25.0
+          log_k 3.42
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        6002702
+                    #        log K source:        SCD3.02 (1956 TKa)
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:         0.00 25.0
 Pb+2 + 4 F- = PbF4-2
-	log_k 3.1
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	6002703
-		#        log K source:	SCD3.02 (1956 TKa)
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	 0.00 25.0
+          log_k 3.1
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        6002703
+                    #        log K source:        SCD3.02 (1956 TKa)
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:         0.00 25.0
 H3BO3 + 3 H+ + 4 F- = BF4- + 3 H2O
-	log_k 19.912
-	delta_h -18.67 kJ
-	-gamma 2.5 0
-		#                  Id:	902703
-		#        log K source:	NIST46.3
-		#      Delta H source:	NIST2.1.1
-		#T and ionic strength:	 1.00 25.0
+          log_k 19.912
+          delta_h -18.67 kJ
+          -gamma 2.5 0
+                    #                  Id:        902703
+                    #        log K source:        NIST46.3
+                    #      Delta H source:        NIST2.1.1
+                    #T and ionic strength:         1.00 25.0
 Al+3 + F- = AlF+2
-	log_k 7
-	delta_h 4.6 kJ
-	-gamma 5.4 0
-		#                  Id:	302700
-		#        log K source:	NIST46.3
-		#      Delta H source:	NIST46.3
-		#T and ionic strength:	 0.00 25.0
+          log_k 7
+          delta_h 4.6 kJ
+          -gamma 5.4 0
+                    #                  Id:        302700
+                    #        log K source:        NIST46.3
+                    #      Delta H source:        NIST46.3
+                    #T and ionic strength:         0.00 25.0
 Al+3 + 2 F- = AlF2+
-	log_k 12.6
-	delta_h 8.3 kJ
-	-gamma 5.4 0
-		#                  Id:	302701
-		#        log K source:	NIST46.3
-		#      Delta H source:	NIST46.3
-		#T and ionic strength:	 0.00 25.0
+          log_k 12.6
+          delta_h 8.3 kJ
+          -gamma 5.4 0
+                    #                  Id:        302701
+                    #        log K source:        NIST46.3
+                    #      Delta H source:        NIST46.3
+                    #T and ionic strength:         0.00 25.0
 Al+3 + 3 F- = AlF3
-	log_k 16.7
-	delta_h 8.7 kJ
-	-gamma 0 0
-		#                  Id:	302702
-		#        log K source:	NIST46.3
-		#      Delta H source:	NIST46.3
-		#T and ionic strength:	 0.00 25.0
+          log_k 16.7
+          delta_h 8.7 kJ
+          -gamma 0 0
+                    #                  Id:        302702
+                    #        log K source:        NIST46.3
+                    #      Delta H source:        NIST46.3
+                    #T and ionic strength:         0.00 25.0
 Al+3 + 4 F- = AlF4-
-	log_k 19.4
-	delta_h 8.7 kJ
-	-gamma 4.5 0
-		#                  Id:	302703
-		#        log K source:	NIST46.3
-		#      Delta H source:	NIST46.3
-		#T and ionic strength:	 0.00 25.0
+          log_k 19.4
+          delta_h 8.7 kJ
+          -gamma 4.5 0
+                    #                  Id:        302703
+                    #        log K source:        NIST46.3
+                    #      Delta H source:        NIST46.3
+                    #T and ionic strength:         0.00 25.0
 Tl+ + F- = TlF
-	log_k 0.1
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	8702700
-		#        log K source:	NIST46.3
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	 0.00 25.0
+          log_k 0.1
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        8702700
+                    #        log K source:        NIST46.3
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:         0.00 25.0
 Zn+2 + F- = ZnF+
-	log_k 1.3
-	delta_h 11 kJ
-	-gamma 0 0
-		#                  Id:	9502700
-		#        log K source:	NIST46.3
-		#      Delta H source:	NIST46.3
-		#T and ionic strength:	 0.00 25.0
+          log_k 1.3
+          delta_h 11 kJ
+          -gamma 0 0
+                    #                  Id:        9502700
+                    #        log K source:        NIST46.3
+                    #      Delta H source:        NIST46.3
+                    #T and ionic strength:         0.00 25.0
 Cd+2 + F- = CdF+
-	log_k 1.2
-	delta_h 5 kJ
-	-gamma 0 0
-		#                  Id:	1602700
-		#        log K source:	NIST46.3
-		#      Delta H source:	NIST46.3
-		#T and ionic strength:	 0.00 25.0
+          log_k 1.2
+          delta_h 5 kJ
+          -gamma 0 0
+                    #                  Id:        1602700
+                    #        log K source:        NIST46.3
+                    #      Delta H source:        NIST46.3
+                    #T and ionic strength:         0.00 25.0
 Cd+2 + 2 F- = CdF2
-	log_k 1.5
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	1602701
-		#        log K source:	MTQ3.11
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	
+          log_k 1.5
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        1602701
+                    #        log K source:        MTQ3.11
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:        
 Hg(OH)2 + 2 H+ + F- = HgF+ + 2 H2O
-	log_k 7.763
-	delta_h -35.72 kJ
-	-gamma 0 0
-		#                  Id:	3612701
-		#        log K source:	NIST46.3
-		#      Delta H source:	NIST46.3
-		#T and ionic strength:	 0.50 25.0
+          log_k 7.763
+          delta_h -35.72 kJ
+          -gamma 0 0
+                    #                  Id:        3612701
+                    #        log K source:        NIST46.3
+                    #      Delta H source:        NIST46.3
+                    #T and ionic strength:         0.50 25.0
 Cu+2 + F- = CuF+
-	log_k 1.8
-	delta_h 13 kJ
-	-gamma 0 0
-		#                  Id:	2312700
-		#        log K source:	NIST46.3
-		#      Delta H source:	NIST46.3
-		#T and ionic strength:	 0.00 25.0
+          log_k 1.8
+          delta_h 13 kJ
+          -gamma 0 0
+                    #                  Id:        2312700
+                    #        log K source:        NIST46.3
+                    #      Delta H source:        NIST46.3
+                    #T and ionic strength:         0.00 25.0
 Ag+ + F- = AgF
-	log_k 0.4
-	delta_h 12 kJ
-	-gamma 0 0
-		#                  Id:	202700
-		#        log K source:	NIST46.3
-		#      Delta H source:	NIST46.3
-		#T and ionic strength:	 0.00 25.0
+          log_k 0.4
+          delta_h 12 kJ
+          -gamma 0 0
+                    #                  Id:        202700
+                    #        log K source:        NIST46.3
+                    #      Delta H source:        NIST46.3
+                    #T and ionic strength:         0.00 25.0
 Ni+2 + F- = NiF+
-	log_k 1.4
-	delta_h 7.1 kJ
-	-gamma 0 0
-		#                  Id:	5402700
-		#        log K source:	NIST46.3
-		#      Delta H source:	NIST46.3
-		#T and ionic strength:	 0.00 25.0
+          log_k 1.4
+          delta_h 7.1 kJ
+          -gamma 0 0
+                    #                  Id:        5402700
+                    #        log K source:        NIST46.3
+                    #      Delta H source:        NIST46.3
+                    #T and ionic strength:         0.00 25.0
 Co+2 + F- = CoF+
-	log_k 1.5
-	delta_h 9.2 kJ
-	-gamma 0 0
-		#                  Id:	2002700
-		#        log K source:	NIST46.4
-		#      Delta H source:	NIST46.4
-		#T and ionic strength:	 0.00 25.0
+          log_k 1.5
+          delta_h 9.2 kJ
+          -gamma 0 0
+                    #                  Id:        2002700
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        NIST46.4
+                    #T and ionic strength:         0.00 25.0
 Fe+3 + F- = FeF+2
-	log_k 6.04
-	delta_h 10 kJ
-	-gamma 5 0
-		#                  Id:	2812700
-		#        log K source:	NIST46.3
-		#      Delta H source:	NIST46.3
-		#T and ionic strength:	 0.00 25.0
+          log_k 6.04
+          delta_h 10 kJ
+          -gamma 5 0
+                    #                  Id:        2812700
+                    #        log K source:        NIST46.3
+                    #      Delta H source:        NIST46.3
+                    #T and ionic strength:         0.00 25.0
 Fe+3 + 2 F- = FeF2+
-	log_k 10.4675
-	delta_h 17 kJ
-	-gamma 5 0
-		#                  Id:	2812701
-		#        log K source:	NIST46.3
-		#      Delta H source:	NIST46.3
-		#T and ionic strength:	 0.50 25.0
+          log_k 10.4675
+          delta_h 17 kJ
+          -gamma 5 0
+                    #                  Id:        2812701
+                    #        log K source:        NIST46.3
+                    #      Delta H source:        NIST46.3
+                    #T and ionic strength:         0.50 25.0
 Fe+3 + 3 F- = FeF3
-	log_k 13.617
-	delta_h 29 kJ
-	-gamma 0 0
-		#                  Id:	2812702
-		#        log K source:	NIST46.3
-		#      Delta H source:	NIST46.3
-		#T and ionic strength:	 0.50 25.0
+          log_k 13.617
+          delta_h 29 kJ
+          -gamma 0 0
+                    #                  Id:        2812702
+                    #        log K source:        NIST46.3
+                    #      Delta H source:        NIST46.3
+                    #T and ionic strength:         0.50 25.0
 Mn+2 + F- = MnF+
-	log_k 1.6
-	delta_h 11 kJ
-	-gamma 5 0
-		#                  Id:	4702700
-		#        log K source:	NIST46.3
-		#      Delta H source:	NIST46.3
-		#T and ionic strength:	 0.00 25.0
+          log_k 1.6
+          delta_h 11 kJ
+          -gamma 5 0
+                    #                  Id:        4702700
+                    #        log K source:        NIST46.3
+                    #      Delta H source:        NIST46.3
+                    #T and ionic strength:         0.00 25.0
 Cr(OH)2+ + 2 H+ + F- = CrF+2 + 2 H2O
-	log_k 14.7688
-	delta_h -70.2452 kJ
-	-gamma 0 0
-		#                  Id:	2112700
-		#        log K source:	NIST46.3
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	 0.00 25.0
+          log_k 14.7688
+          delta_h -70.2452 kJ
+          -gamma 0 0
+                    #                  Id:        2112700
+                    #        log K source:        NIST46.3
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:         0.00 25.0
 VO+2 + F- = VOF+
-	log_k 3.778
-	delta_h 7.9 kJ
-	-gamma 0 0
-		#                  Id:	9022700
-		#        log K source:	NIST46.3
-		#      Delta H source:	NIST46.3
-		#T and ionic strength:	 1.00 25.0
+          log_k 3.778
+          delta_h 7.9 kJ
+          -gamma 0 0
+                    #                  Id:        9022700
+                    #        log K source:        NIST46.3
+                    #      Delta H source:        NIST46.3
+                    #T and ionic strength:         1.00 25.0
 VO+2 + 2 F- = VOF2
-	log_k 6.352
-	delta_h 14 kJ
-	-gamma 0 0
-		#                  Id:	9022701
-		#        log K source:	NIST46.3
-		#      Delta H source:	NIST46.3
-		#T and ionic strength:	 1.00 25.0
+          log_k 6.352
+          delta_h 14 kJ
+          -gamma 0 0
+                    #                  Id:        9022701
+                    #        log K source:        NIST46.3
+                    #      Delta H source:        NIST46.3
+                    #T and ionic strength:         1.00 25.0
 VO+2 + 3 F- = VOF3-
-	log_k 7.902
-	delta_h 20 kJ
-	-gamma 0 0
-		#                  Id:	9022702
-		#        log K source:	NIST46.3
-		#      Delta H source:	NIST46.3
-		#T and ionic strength:	 1.00 25.0
+          log_k 7.902
+          delta_h 20 kJ
+          -gamma 0 0
+                    #                  Id:        9022702
+                    #        log K source:        NIST46.3
+                    #      Delta H source:        NIST46.3
+                    #T and ionic strength:         1.00 25.0
 VO+2 + 4 F- = VOF4-2
-	log_k 8.508
-	delta_h 26 kJ
-	-gamma 0 0
-		#                  Id:	9022703
-		#        log K source:	NIST46.3
-		#      Delta H source:	NIST46.3
-		#T and ionic strength:	 1.00 25.0
+          log_k 8.508
+          delta_h 26 kJ
+          -gamma 0 0
+                    #                  Id:        9022703
+                    #        log K source:        NIST46.3
+                    #      Delta H source:        NIST46.3
+                    #T and ionic strength:         1.00 25.0
 VO2+ + F- = VO2F
-	log_k 3.244
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	9032700
-		#        log K source:	NIST46.3
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	 1.00 25.0
+          log_k 3.244
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        9032700
+                    #        log K source:        NIST46.3
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:         1.00 25.0
 VO2+ + 2 F- = VO2F2-
-	log_k 5.804
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	9032701
-		#        log K source:	NIST46.3
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	 1.00 20.0
+          log_k 5.804
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        9032701
+                    #        log K source:        NIST46.3
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:         1.00 20.0
 VO2+ + 3 F- = VO2F3-2
-	log_k 6.9
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	9032702
-		#        log K source:	NIST46.3
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	 1.00 20.0
+          log_k 6.9
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        9032702
+                    #        log K source:        NIST46.3
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:         1.00 20.0
 VO2+ + 4 F- = VO2F4-3
-	log_k 6.592
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	9032703
-		#        log K source:	NIST46.3
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	 1.00 20.0
+          log_k 6.592
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        9032703
+                    #        log K source:        NIST46.3
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:         1.00 20.0
 U+4 + F- = UF+3
-	log_k 9.3
-	delta_h 21.1292 kJ
-	-gamma 0 0
-		#                  Id:	8912700
-		#        log K source:	NIST46.3
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	 0.00 25.0
+          log_k 9.3
+          delta_h 21.1292 kJ
+          -gamma 0 0
+                    #                  Id:        8912700
+                    #        log K source:        NIST46.3
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:         0.00 25.0
 U+4 + 2 F- = UF2+2
-	log_k 16.4
-	delta_h 30.1248 kJ
-	-gamma 0 0
-		#                  Id:	8912701
-		#        log K source:	NIST46.3
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	 0.00 25.0
+          log_k 16.4
+          delta_h 30.1248 kJ
+          -gamma 0 0
+                    #                  Id:        8912701
+                    #        log K source:        NIST46.3
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:         0.00 25.0
 U+4 + 3 F- = UF3+
-	log_k 21.6
-	delta_h 29.9156 kJ
-	-gamma 0 0
-		#                  Id:	8912702
-		#        log K source:	NIST46.3
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	 0.00 25.0
+          log_k 21.6
+          delta_h 29.9156 kJ
+          -gamma 0 0
+                    #                  Id:        8912702
+                    #        log K source:        NIST46.3
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:         0.00 25.0
 U+4 + 4 F- = UF4
-	log_k 23.64
-	delta_h 19.2464 kJ
-	-gamma 0 0
-		#                  Id:	8912703
-		#        log K source:	MTQ3.11
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	
+          log_k 23.64
+          delta_h 19.2464 kJ
+          -gamma 0 0
+                    #                  Id:        8912703
+                    #        log K source:        MTQ3.11
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:        
 U+4 + 5 F- = UF5-
-	log_k 25.238
-	delta_h 20.2924 kJ
-	-gamma 0 0
-		#                  Id:	8912704
-		#        log K source:	MTQ3.11
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	
+          log_k 25.238
+          delta_h 20.2924 kJ
+          -gamma 0 0
+                    #                  Id:        8912704
+                    #        log K source:        MTQ3.11
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:        
 U+4 + 6 F- = UF6-2
-	log_k 27.718
-	delta_h 13.8072 kJ
-	-gamma 0 0
-		#                  Id:	8912705
-		#        log K source:	MTQ3.11
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	
+          log_k 27.718
+          delta_h 13.8072 kJ
+          -gamma 0 0
+                    #                  Id:        8912705
+                    #        log K source:        MTQ3.11
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:        
 UO2+2 + F- = UO2F+
-	log_k 5.14
-	delta_h 1 kJ
-	-gamma 0 0
-		#                  Id:	8932700
-		#        log K source:	NIST46.3
-		#      Delta H source:	NIST46.3
-		#T and ionic strength:	 0.00 25.0
+          log_k 5.14
+          delta_h 1 kJ
+          -gamma 0 0
+                    #                  Id:        8932700
+                    #        log K source:        NIST46.3
+                    #      Delta H source:        NIST46.3
+                    #T and ionic strength:         0.00 25.0
 UO2+2 + 2 F- = UO2F2
-	log_k 8.6
-	delta_h 2 kJ
-	-gamma 0 0
-		#                  Id:	8932701
-		#        log K source:	NIST46.3
-		#      Delta H source:	NIST46.3
-		#T and ionic strength:	 0.00 25.0
+          log_k 8.6
+          delta_h 2 kJ
+          -gamma 0 0
+                    #                  Id:        8932701
+                    #        log K source:        NIST46.3
+                    #      Delta H source:        NIST46.3
+                    #T and ionic strength:         0.00 25.0
 UO2+2 + 3 F- = UO2F3-
-	log_k 11
-	delta_h 2 kJ
-	-gamma 0 0
-		#                  Id:	8932702
-		#        log K source:	NIST46.3
-		#      Delta H source:	NIST46.3
-		#T and ionic strength:	 0.00 25.0
+          log_k 11
+          delta_h 2 kJ
+          -gamma 0 0
+                    #                  Id:        8932702
+                    #        log K source:        NIST46.3
+                    #      Delta H source:        NIST46.3
+                    #T and ionic strength:         0.00 25.0
 UO2+2 + 4 F- = UO2F4-2
-	log_k 11.9
-	delta_h 0.4 kJ
-	-gamma 0 0
-		#                  Id:	8932703
-		#        log K source:	NIST46.3
-		#      Delta H source:	NIST46.3
-		#T and ionic strength:	 0.00 25.0
+          log_k 11.9
+          delta_h 0.4 kJ
+          -gamma 0 0
+                    #                  Id:        8932703
+                    #        log K source:        NIST46.3
+                    #      Delta H source:        NIST46.3
+                    #T and ionic strength:         0.00 25.0
 Be+2 + F- = BeF+
-	log_k 5.249
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	1102701
-		#        log K source:	NIST46.4
-		#      Delta H source:	NIST46.4
-		#T and ionic strength:	 0.50 25.0
+          log_k 5.249
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        1102701
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        NIST46.4
+                    #T and ionic strength:         0.50 25.0
 Be+2 + 2 F- = BeF2
-	log_k 9.1285
-	delta_h -4 kJ
-	-gamma 0 0
-		#                  Id:	1102702
-		#        log K source:	NIST46.4
-		#      Delta H source:	NIST46.4
-		#T and ionic strength:	 0.50 25.0
+          log_k 9.1285
+          delta_h -4 kJ
+          -gamma 0 0
+                    #                  Id:        1102702
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        NIST46.4
+                    #T and ionic strength:         0.50 25.0
 Be+2 + 3 F- = BeF3-
-	log_k 11.9085
-	delta_h -8 kJ
-	-gamma 0 0
-		#                  Id:	1102703
-		#        log K source:	NIST46.4
-		#      Delta H source:	NIST46.4
-		#T and ionic strength:	 0.50 25.0
+          log_k 11.9085
+          delta_h -8 kJ
+          -gamma 0 0
+                    #                  Id:        1102703
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        NIST46.4
+                    #T and ionic strength:         0.50 25.0
 Mg+2 + F- = MgF+
-	log_k 2.05
-	delta_h 13 kJ
-	-gamma 4.5 0
-		#                  Id:	4602700
-		#        log K source:	NIST46.3
-		#      Delta H source:	NIST46.3
-		#T and ionic strength:	 0.00 25.0
+          log_k 2.05
+          delta_h 13 kJ
+          -gamma 4.5 0
+                    #                  Id:        4602700
+                    #        log K source:        NIST46.3
+                    #      Delta H source:        NIST46.3
+                    #T and ionic strength:         0.00 25.0
 Ca+2 + F- = CaF+
-	log_k 1.038
-	delta_h 14 kJ
-	-gamma 5 0
-		#                  Id:	1502700
-		#        log K source:	NIST46.3
-		#      Delta H source:	NIST46.3
-		#T and ionic strength:	 1.00 25.0
+          log_k 1.038
+          delta_h 14 kJ
+          -gamma 5 0
+                    #                  Id:        1502700
+                    #        log K source:        NIST46.3
+                    #      Delta H source:        NIST46.3
+                    #T and ionic strength:         1.00 25.0
 Sr+2 + F- = SrF+
-	log_k 0.548
-	delta_h 16 kJ
-	-gamma 0 0
-		#                  Id:	8002701
-		#        log K source:	NIST46.4
-		#      Delta H source:	NIST46.4
-		#T and ionic strength:	 1.00 25.0
+          log_k 0.548
+          delta_h 16 kJ
+          -gamma 0 0
+                    #                  Id:        8002701
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        NIST46.4
+                    #T and ionic strength:         1.00 25.0
 Na+ + F- = NaF
-	log_k -0.2
-	delta_h 12 kJ
-	-gamma 0 0
-		#                  Id:	5002700
-		#        log K source:	NIST46.3
-		#      Delta H source:	NIST46.3
-		#T and ionic strength:	 0.00 25.0
+          log_k -0.2
+          delta_h 12 kJ
+          -gamma 0 0
+                    #                  Id:        5002700
+                    #        log K source:        NIST46.3
+                    #      Delta H source:        NIST46.3
+                    #T and ionic strength:         0.00 25.0
 Sn(OH)2 + 2 H+ + Cl- = SnCl+ + 2 H2O
-	log_k 8.734
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	7901801
-		#        log K source:	NIST46.4
-		#      Delta H source:	NIST46.4
-		#T and ionic strength:	 0.00 25.0
+          log_k 8.734
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        7901801
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        NIST46.4
+                    #T and ionic strength:         0.00 25.0
 Sn(OH)2 + 2 H+ + 2 Cl- = SnCl2 + 2 H2O
-	log_k 9.524
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	7901802
-		#        log K source:	NIST46.4
-		#      Delta H source:	NIST46.4
-		#T and ionic strength:	 0.00 25.0
+          log_k 9.524
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        7901802
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        NIST46.4
+                    #T and ionic strength:         0.00 25.0
 Sn(OH)2 + 2 H+ + 3 Cl- = SnCl3- + 2 H2O
-	log_k 8.3505
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	7901803
-		#        log K source:	NIST46.4
-		#      Delta H source:	NIST46.4
-		#T and ionic strength:	 2.00 25.0
+          log_k 8.3505
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        7901803
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        NIST46.4
+                    #T and ionic strength:         2.00 25.0
 Pb+2 + Cl- = PbCl+
-	log_k 1.55
-	delta_h 8.7 kJ
-	-gamma 0 0
-		#                  Id:	6001800
-		#        log K source:	NIST46.3
-		#      Delta H source:	NIST46.3
-		#T and ionic strength:	 0.00 25.0
+          log_k 1.55
+          delta_h 8.7 kJ
+          -gamma 0 0
+                    #                  Id:        6001800
+                    #        log K source:        NIST46.3
+                    #      Delta H source:        NIST46.3
+                    #T and ionic strength:         0.00 25.0
 Pb+2 + 2 Cl- = PbCl2
-	log_k 2.2
-	delta_h 12 kJ
-	-gamma 0 0
-		#                  Id:	6001801
-		#        log K source:	NIST46.3
-		#      Delta H source:	NIST46.3
-		#T and ionic strength:	 0.00 25.0
+          log_k 2.2
+          delta_h 12 kJ
+          -gamma 0 0
+                    #                  Id:        6001801
+                    #        log K source:        NIST46.3
+                    #      Delta H source:        NIST46.3
+                    #T and ionic strength:         0.00 25.0
 Pb+2 + 3 Cl- = PbCl3-
-	log_k 1.8
-	delta_h 4 kJ
-	-gamma 0 0
-		#                  Id:	6001802
-		#        log K source:	NIST46.3
-		#      Delta H source:	NIST46.3
-		#T and ionic strength:	 0.00 25.0
+          log_k 1.8
+          delta_h 4 kJ
+          -gamma 0 0
+                    #                  Id:        6001802
+                    #        log K source:        NIST46.3
+                    #      Delta H source:        NIST46.3
+                    #T and ionic strength:         0.00 25.0
 Pb+2 + 4 Cl- = PbCl4-2
-	log_k 1.46
-	delta_h 14.7695 kJ
-	-gamma 0 0
-		#                  Id:	6001803
-		#        log K source:	SCD3.02 (1984 SEa)
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	 0.00 25.0
+          log_k 1.46
+          delta_h 14.7695 kJ
+          -gamma 0 0
+                    #                  Id:        6001803
+                    #        log K source:        SCD3.02 (1984 SEa)
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:         0.00 25.0
 Tl+ + Cl- = TlCl
-	log_k 0.51
-	delta_h -6.2 kJ
-	-gamma 0 0
-		#                  Id:	8701800
-		#        log K source:	NIST46.3
-		#      Delta H source:	NIST46.3
-		#T and ionic strength:	 0.00 25.0
+          log_k 0.51
+          delta_h -6.2 kJ
+          -gamma 0 0
+                    #                  Id:        8701800
+                    #        log K source:        NIST46.3
+                    #      Delta H source:        NIST46.3
+                    #T and ionic strength:         0.00 25.0
 Tl+ + 2 Cl- = TlCl2-
-	log_k 0.28
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	8701801
-		#        log K source:	SCD3.02 (1992 RAb)
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	 0.00 25.0
+          log_k 0.28
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        8701801
+                    #        log K source:        SCD3.02 (1992 RAb)
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:         0.00 25.0
 Tl(OH)3 + 3 H+ + Cl- = TlCl+2 + 3 H2O
-	log_k 11.011
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	8711800
-		#        log K source:	NIST46.3
-		#      Delta H source:	NIST46.3
-		#T and ionic strength:	 0.00 25.0
+          log_k 11.011
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        8711800
+                    #        log K source:        NIST46.3
+                    #      Delta H source:        NIST46.3
+                    #T and ionic strength:         0.00 25.0
 Tl(OH)3 + 3 H+ + 2 Cl- = TlCl2+ + 3 H2O
-	log_k 16.771
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	8711801
-		#        log K source:	NIST46.3
-		#      Delta H source:	NIST46.3
-		#T and ionic strength:	 0.00 25.0
+          log_k 16.771
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        8711801
+                    #        log K source:        NIST46.3
+                    #      Delta H source:        NIST46.3
+                    #T and ionic strength:         0.00 25.0
 Tl(OH)3 + 3 H+ + 3 Cl- = TlCl3 + 3 H2O
-	log_k 19.791
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	8711802
-		#        log K source:	NIST46.3
-		#      Delta H source:	NIST46.3
-		#T and ionic strength:	 0.00 25.0
+          log_k 19.791
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        8711802
+                    #        log K source:        NIST46.3
+                    #      Delta H source:        NIST46.3
+                    #T and ionic strength:         0.00 25.0
 Tl(OH)3 + 3 H+ + 4 Cl- = TlCl4- + 3 H2O
-	log_k 21.591
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	8711803
-		#        log K source:	NIST46.3
-		#      Delta H source:	NIST46.3
-		#T and ionic strength:	 0.00 25.0
+          log_k 21.591
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        8711803
+                    #        log K source:        NIST46.3
+                    #      Delta H source:        NIST46.3
+                    #T and ionic strength:         0.00 25.0
 Tl(OH)3 + Cl- + 2 H+ = TlOHCl+ + 2 H2O
-	log_k 10.629
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	8711804
-		#        log K source:	MTQ3.11
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	
+          log_k 10.629
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        8711804
+                    #        log K source:        MTQ3.11
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:        
 Zn+2 + Cl- = ZnCl+
-	log_k 0.4
-	delta_h 5.4 kJ
-	-gamma 4 0
-		#                  Id:	9501800
-		#        log K source:	NIST46.3
-		#      Delta H source:	NIST46.3
-		#T and ionic strength:	 0.00 25.0
+          log_k 0.4
+          delta_h 5.4 kJ
+          -gamma 4 0
+                    #                  Id:        9501800
+                    #        log K source:        NIST46.3
+                    #      Delta H source:        NIST46.3
+                    #T and ionic strength:         0.00 25.0
 Zn+2 + 2 Cl- = ZnCl2
-	log_k 0.6
-	delta_h 37 kJ
-	-gamma 0 0
-		#                  Id:	9501801
-		#        log K source:	NIST46.3
-		#      Delta H source:	NIST46.3
-		#T and ionic strength:	 0.00 25.0
+          log_k 0.6
+          delta_h 37 kJ
+          -gamma 0 0
+                    #                  Id:        9501801
+                    #        log K source:        NIST46.3
+                    #      Delta H source:        NIST46.3
+                    #T and ionic strength:         0.00 25.0
 Zn+2 + 3 Cl- = ZnCl3-
-	log_k 0.5
-	delta_h 39.999 kJ
-	-gamma 4 0
-		#                  Id:	9501802
-		#        log K source:	MTQ3.11
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	
+          log_k 0.5
+          delta_h 39.999 kJ
+          -gamma 4 0
+                    #                  Id:        9501802
+                    #        log K source:        MTQ3.11
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:        
 Zn+2 + 4 Cl- = ZnCl4-2
-	log_k 0.199
-	delta_h 45.8566 kJ
-	-gamma 5 0
-		#                  Id:	9501803
-		#        log K source:	MTQ3.11
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	
+          log_k 0.199
+          delta_h 45.8566 kJ
+          -gamma 5 0
+                    #                  Id:        9501803
+                    #        log K source:        MTQ3.11
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:        
 Zn+2 + H2O + Cl- = ZnOHCl + H+
-	log_k -7.48
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	9501804
-		#        log K source:	MTQ3.11
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	
+          log_k -7.48
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        9501804
+                    #        log K source:        MTQ3.11
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:        
 Cd+2 + Cl- = CdCl+
-	log_k 1.98
-	delta_h 1 kJ
-	-gamma 0 0
-		#                  Id:	1601800
-		#        log K source:	NIST46.3
-		#      Delta H source:	NIST46.3
-		#T and ionic strength:	 0.00 25.0
+          log_k 1.98
+          delta_h 1 kJ
+          -gamma 0 0
+                    #                  Id:        1601800
+                    #        log K source:        NIST46.3
+                    #      Delta H source:        NIST46.3
+                    #T and ionic strength:         0.00 25.0
 Cd+2 + 2 Cl- = CdCl2
-	log_k 2.6
-	delta_h 3 kJ
-	-gamma 0 0
-		#                  Id:	1601801
-		#        log K source:	NIST46.3
-		#      Delta H source:	NIST46.3
-		#T and ionic strength:	 0.00 25.0
+          log_k 2.6
+          delta_h 3 kJ
+          -gamma 0 0
+                    #                  Id:        1601801
+                    #        log K source:        NIST46.3
+                    #      Delta H source:        NIST46.3
+                    #T and ionic strength:         0.00 25.0
 Cd+2 + 3 Cl- = CdCl3-
-	log_k 2.4
-	delta_h 10 kJ
-	-gamma 0 0
-		#                  Id:	1601802
-		#        log K source:	NIST46.3
-		#      Delta H source:	NIST46.3
-		#T and ionic strength:	 0.00 25.0
+          log_k 2.4
+          delta_h 10 kJ
+          -gamma 0 0
+                    #                  Id:        1601802
+                    #        log K source:        NIST46.3
+                    #      Delta H source:        NIST46.3
+                    #T and ionic strength:         0.00 25.0
 Cd+2 + H2O + Cl- = CdOHCl + H+
-	log_k -7.404
-	delta_h 18.2213 kJ
-	-gamma 0 0
-		#                  Id:	1601803
-		#        log K source:	MTQ3.11
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	
+          log_k -7.404
+          delta_h 18.2213 kJ
+          -gamma 0 0
+                    #                  Id:        1601803
+                    #        log K source:        MTQ3.11
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:        
 Hg(OH)2 + 2 H+ + Cl- = HgCl+ + 2 H2O
-	log_k 13.494
-	delta_h -62.72 kJ
-	-gamma 0 0
-		#                  Id:	3611800
-		#        log K source:	NIST46.3
-		#      Delta H source:	NIST46.3
-		#T and ionic strength:	 0.00 25.0
+          log_k 13.494
+          delta_h -62.72 kJ
+          -gamma 0 0
+                    #                  Id:        3611800
+                    #        log K source:        NIST46.3
+                    #      Delta H source:        NIST46.3
+                    #T and ionic strength:         0.00 25.0
 Hg(OH)2 + 2 H+ + 2 Cl- = HgCl2 + 2 H2O
-	log_k 20.194
-	delta_h -92.42 kJ
-	-gamma 0 0
-		#                  Id:	3611801
-		#        log K source:	NIST46.3
-		#      Delta H source:	NIST46.3
-		#T and ionic strength:	 0.00 25.0
+          log_k 20.194
+          delta_h -92.42 kJ
+          -gamma 0 0
+                    #                  Id:        3611801
+                    #        log K source:        NIST46.3
+                    #      Delta H source:        NIST46.3
+                    #T and ionic strength:         0.00 25.0
 Hg(OH)2 + 2 H+ + 3 Cl- = HgCl3- + 2 H2O
-	log_k 21.194
-	delta_h -94.02 kJ
-	-gamma 0 0
-		#                  Id:	3611802
-		#        log K source:	NIST46.3
-		#      Delta H source:	NIST46.3
-		#T and ionic strength:	 0.00 25.0
+          log_k 21.194
+          delta_h -94.02 kJ
+          -gamma 0 0
+                    #                  Id:        3611802
+                    #        log K source:        NIST46.3
+                    #      Delta H source:        NIST46.3
+                    #T and ionic strength:         0.00 25.0
 Hg(OH)2 + 2 H+ + 4 Cl- = HgCl4-2 + 2 H2O
-	log_k 21.794
-	delta_h -100.72 kJ
-	-gamma 0 0
-		#                  Id:	3611803
-		#        log K source:	NIST46.3
-		#      Delta H source:	NIST46.3
-		#T and ionic strength:	 0.00 25.0
+          log_k 21.794
+          delta_h -100.72 kJ
+          -gamma 0 0
+                    #                  Id:        3611803
+                    #        log K source:        NIST46.3
+                    #      Delta H source:        NIST46.3
+                    #T and ionic strength:         0.00 25.0
 Hg(OH)2 + Cl- + I- + 2 H+ = HgClI + 2 H2O
-	log_k 25.532
-	delta_h -135.3 kJ
-	-gamma 0 0
-		#                  Id:	3611804
-		#        log K source:	NIST2.1.1
-		#      Delta H source:	NIST2.1.1
-		#T and ionic strength:	
+          log_k 25.532
+          delta_h -135.3 kJ
+          -gamma 0 0
+                    #                  Id:        3611804
+                    #        log K source:        NIST2.1.1
+                    #      Delta H source:        NIST2.1.1
+                    #T and ionic strength:        
 Hg(OH)2 + H+ + Cl- = HgClOH + H2O
-	log_k 10.444
-	delta_h -42.72 kJ
-	-gamma 0 0
-		#                  Id:	3611805
-		#        log K source:	NIST46.3
-		#      Delta H source:	NIST46.3
-		#T and ionic strength:	 1.00 25.0
+          log_k 10.444
+          delta_h -42.72 kJ
+          -gamma 0 0
+                    #                  Id:        3611805
+                    #        log K source:        NIST46.3
+                    #      Delta H source:        NIST46.3
+                    #T and ionic strength:         1.00 25.0
 Cu+2 + Cl- = CuCl+
-	log_k 0.2
-	delta_h 8.3 kJ
-	-gamma 4 0
-		#                  Id:	2311800
-		#        log K source:	NIST46.3
-		#      Delta H source:	NIST46.3
-		#T and ionic strength:	 0.00 25.0
+          log_k 0.2
+          delta_h 8.3 kJ
+          -gamma 4 0
+                    #                  Id:        2311800
+                    #        log K source:        NIST46.3
+                    #      Delta H source:        NIST46.3
+                    #T and ionic strength:         0.00 25.0
 Cu+2 + 2 Cl- = CuCl2
-	log_k -0.26
-	delta_h 44.183 kJ
-	-gamma 0 0
-		#                  Id:	2311801
-		#        log K source:	SCD3.02 (1989 IPa)
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	 0.00 25.0
+          log_k -0.26
+          delta_h 44.183 kJ
+          -gamma 0 0
+                    #                  Id:        2311801
+                    #        log K source:        SCD3.02 (1989 IPa)
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:         0.00 25.0
 Cu+2 + 3 Cl- = CuCl3-
-	log_k -2.29
-	delta_h 57.279 kJ
-	-gamma 4 0
-		#                  Id:	2311802
-		#        log K source:	MTQ3.11
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	
+          log_k -2.29
+          delta_h 57.279 kJ
+          -gamma 4 0
+                    #                  Id:        2311802
+                    #        log K source:        MTQ3.11
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:        
 Cu+2 + 4 Cl- = CuCl4-2
-	log_k -4.59
-	delta_h 32.5515 kJ
-	-gamma 5 0
-		#                  Id:	2311803
-		#        log K source:	MTQ3.11
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	
+          log_k -4.59
+          delta_h 32.5515 kJ
+          -gamma 5 0
+                    #                  Id:        2311803
+                    #        log K source:        MTQ3.11
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:        
 Cu+ + 2 Cl- = CuCl2-
-	log_k 5.42
-	delta_h -1.7573 kJ
-	-gamma 4 0
-		#                  Id:	2301800
-		#        log K source:	NIST46.3
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	 0.00 25.0
+          log_k 5.42
+          delta_h -1.7573 kJ
+          -gamma 4 0
+                    #                  Id:        2301800
+                    #        log K source:        NIST46.3
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:         0.00 25.0
 Cu+ + 3 Cl- = CuCl3-2
-	log_k 4.75
-	delta_h 1.0878 kJ
-	-gamma 5 0
-		#                  Id:	2301801
-		#        log K source:	NIST46.3
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	 0.00 25.0
+          log_k 4.75
+          delta_h 1.0878 kJ
+          -gamma 5 0
+                    #                  Id:        2301801
+                    #        log K source:        NIST46.3
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:         0.00 25.0
 Cu+ + Cl- = CuCl
-	log_k 3.1
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	2301802
-		#        log K source:	NIST46.4
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	 0.00 25.0
+          log_k 3.1
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        2301802
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:         0.00 25.0
 Ag+ + Cl- = AgCl
-	log_k 3.31
-	delta_h -12 kJ
-	-gamma 0 0
-		#                  Id:	201800
-		#        log K source:	NIST46.3
-		#      Delta H source:	NIST46.3
-		#T and ionic strength:	 0.00 25.0
+          log_k 3.31
+          delta_h -12 kJ
+          -gamma 0 0
+                    #                  Id:        201800
+                    #        log K source:        NIST46.3
+                    #      Delta H source:        NIST46.3
+                    #T and ionic strength:         0.00 25.0
 Ag+ + 2 Cl- = AgCl2-
-	log_k 5.25
-	delta_h -16 kJ
-	-gamma 0 0
-		#                  Id:	201801
-		#        log K source:	NIST46.3
-		#      Delta H source:	NIST46.3
-		#T and ionic strength:	 0.00 25.0
+          log_k 5.25
+          delta_h -16 kJ
+          -gamma 0 0
+                    #                  Id:        201801
+                    #        log K source:        NIST46.3
+                    #      Delta H source:        NIST46.3
+                    #T and ionic strength:         0.00 25.0
 Ag+ + 3 Cl- = AgCl3-2
-	log_k 5.2
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	201802
-		#        log K source:	NIST46.3
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	 0.00 25.0
+          log_k 5.2
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        201802
+                    #        log K source:        NIST46.3
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:         0.00 25.0
 Ag+ + 4 Cl- = AgCl4-3
-	log_k 5.51
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	201803
-		#        log K source:	MTQ3.11
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	
+          log_k 5.51
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        201803
+                    #        log K source:        MTQ3.11
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:        
 Ni+2 + Cl- = NiCl+
-	log_k 0.408
-	delta_h 2 kJ
-	-gamma 0 0
-		#                  Id:	5401800
-		#        log K source:	NIST46.3
-		#      Delta H source:	NIST46.3
-		#T and ionic strength:	 1.00 25.0
+          log_k 0.408
+          delta_h 2 kJ
+          -gamma 0 0
+                    #                  Id:        5401800
+                    #        log K source:        NIST46.3
+                    #      Delta H source:        NIST46.3
+                    #T and ionic strength:         1.00 25.0
 Ni+2 + 2 Cl- = NiCl2
-	log_k -1.89
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	5401801
-		#        log K source:	SCD3.02 (1989 IPa)
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	 0.00 25.0
+          log_k -1.89
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        5401801
+                    #        log K source:        SCD3.02 (1989 IPa)
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:         0.00 25.0
 Co+2 + Cl- = CoCl+
-	log_k 0.539
-	delta_h 2 kJ
-	-gamma 0 0
-		#                  Id:	2001800
-		#        log K source:	NIST46.4
-		#      Delta H source:	NIST46.4
-		#T and ionic strength:	 0.50 25.0
+          log_k 0.539
+          delta_h 2 kJ
+          -gamma 0 0
+                    #                  Id:        2001800
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        NIST46.4
+                    #T and ionic strength:         0.50 25.0
 Co+3 + Cl- = CoCl+2
-	log_k 2.3085
-	delta_h 16 kJ
-	-gamma 0 0
-		#                  Id:	2011800
-		#        log K source:	NIST46.4
-		#      Delta H source:	NIST46.4
-		#T and ionic strength:	 0.50 25.0
+          log_k 2.3085
+          delta_h 16 kJ
+          -gamma 0 0
+                    #                  Id:        2011800
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        NIST46.4
+                    #T and ionic strength:         0.50 25.0
 Fe+3 + Cl- = FeCl+2
-	log_k 1.48
-	delta_h 23 kJ
-	-gamma 5 0
-		#                  Id:	2811800
-		#        log K source:	NIST46.3
-		#      Delta H source:	NIST46.3
-		#T and ionic strength:	 0.00 25.0
+          log_k 1.48
+          delta_h 23 kJ
+          -gamma 5 0
+                    #                  Id:        2811800
+                    #        log K source:        NIST46.3
+                    #      Delta H source:        NIST46.3
+                    #T and ionic strength:         0.00 25.0
 Fe+3 + 2 Cl- = FeCl2+
-	log_k 2.13
-	delta_h 0 kJ
-	-gamma 5 0
-		#                  Id:	2811801
-		#        log K source:	NIST46.3
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	 0.00 25.0
+          log_k 2.13
+          delta_h 0 kJ
+          -gamma 5 0
+                    #                  Id:        2811801
+                    #        log K source:        NIST46.3
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:         0.00 25.0
 Fe+3 + 3 Cl- = FeCl3
-	log_k 1.13
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	2811802
-		#        log K source:	Nord90
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	 0.00 25.0
+          log_k 1.13
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        2811802
+                    #        log K source:        Nord90
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:         0.00 25.0
 Mn+2 + Cl- = MnCl+
-	log_k 0.1
-	delta_h 0 kJ
-	-gamma 5 0
-		#                  Id:	4701800
-		#        log K source:	NIST46.3
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	 0.00 20.0
+          log_k 0.1
+          delta_h 0 kJ
+          -gamma 5 0
+                    #                  Id:        4701800
+                    #        log K source:        NIST46.3
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:         0.00 20.0
 Mn+2 + 2 Cl- = MnCl2
-	log_k 0.25
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	4701801
-		#        log K source:	Nord90
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	 0.00 25.0
+          log_k 0.25
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        4701801
+                    #        log K source:        Nord90
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:         0.00 25.0
 Mn+2 + 3 Cl- = MnCl3-
-	log_k -0.31
-	delta_h 0 kJ
-	-gamma 5 0
-		#                  Id:	4701802
-		#        log K source:	Nord90
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	 0.00 25.0
+          log_k -0.31
+          delta_h 0 kJ
+          -gamma 5 0
+                    #                  Id:        4701802
+                    #        log K source:        Nord90
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:         0.00 25.0
 Cr(OH)2+ + 2 H+ + Cl- = CrCl+2 + 2 H2O
-	log_k 9.6808
-	delta_h -103.62 kJ
-	-gamma 0 0
-		#                  Id:	2111800
-		#        log K source:	NIST46.3
-		#      Delta H source:	NIST46.3
-		#T and ionic strength:	 1.00 25.0
+          log_k 9.6808
+          delta_h -103.62 kJ
+          -gamma 0 0
+                    #                  Id:        2111800
+                    #        log K source:        NIST46.3
+                    #      Delta H source:        NIST46.3
+                    #T and ionic strength:         1.00 25.0
 Cr(OH)2+ + 2 Cl- + 2 H+ = CrCl2+ + 2 H2O
-	log_k 8.658
-	delta_h -39.2208 kJ
-	-gamma 0 0
-		#                  Id:	2111801
-		#        log K source:	MTQ3.11
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	
+          log_k 8.658
+          delta_h -39.2208 kJ
+          -gamma 0 0
+                    #                  Id:        2111801
+                    #        log K source:        MTQ3.11
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:        
 Cr(OH)2+ + 2 Cl- + H+ = CrOHCl2 + H2O
-	log_k 2.9627
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	2111802
-		#        log K source:	MTQ3.11
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	
+          log_k 2.9627
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        2111802
+                    #        log K source:        MTQ3.11
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:        
 VO+2 + Cl- = VOCl+
-	log_k 0.448
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	9021800
-		#        log K source:	NIST46.3
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	 1.00 20.0
+          log_k 0.448
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        9021800
+                    #        log K source:        NIST46.3
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:         1.00 20.0
 U+4 + Cl- = UCl+3
-	log_k 1.7
-	delta_h -20 kJ
-	-gamma 0 0
-		#                  Id:	8911800
-		#        log K source:	NIST46.3
-		#      Delta H source:	NIST46.3
-		#T and ionic strength:	 0.00 25.0
+          log_k 1.7
+          delta_h -20 kJ
+          -gamma 0 0
+                    #                  Id:        8911800
+                    #        log K source:        NIST46.3
+                    #      Delta H source:        NIST46.3
+                    #T and ionic strength:         0.00 25.0
 UO2+2 + Cl- = UO2Cl+
-	log_k 0.21
-	delta_h 16 kJ
-	-gamma 0 0
-		#                  Id:	8931800
-		#        log K source:	NIST46.3
-		#      Delta H source:	NIST46.3
-		#T and ionic strength:	 0.00 25.0
+          log_k 0.21
+          delta_h 16 kJ
+          -gamma 0 0
+                    #                  Id:        8931800
+                    #        log K source:        NIST46.3
+                    #      Delta H source:        NIST46.3
+                    #T and ionic strength:         0.00 25.0
 Be+2 + Cl- = BeCl+
-	log_k 0.2009
-	delta_h 0 kJ
-	-gamma 5 0
-		#                  Id:	1101801
-		#        log K source:	NIST46.4
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	 0.70 20.0
+          log_k 0.2009
+          delta_h 0 kJ
+          -gamma 5 0
+                    #                  Id:        1101801
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:         0.70 20.0
 Sn(OH)2 + 2 H+ + Br- = SnBr+ + 2 H2O
-	log_k 8.254
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	7901301
-		#        log K source:	NIST46.4
-		#      Delta H source:	NIST46.4
-		#T and ionic strength:	 0.00 25.0
+          log_k 8.254
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        7901301
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        NIST46.4
+                    #T and ionic strength:         0.00 25.0
 Sn(OH)2 + 2 H+ + 2 Br- = SnBr2 + 2 H2O
-	log_k 8.794
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	7901302
-		#        log K source:	NIST46.4
-		#      Delta H source:	NIST46.4
-		#T and ionic strength:	 0.00 25.0
+          log_k 8.794
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        7901302
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        NIST46.4
+                    #T and ionic strength:         0.00 25.0
 Sn(OH)2 + 2 H+ + 3 Br- = SnBr3- + 2 H2O
-	log_k 7.48
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	7901303
-		#        log K source:	NIST46.4
-		#      Delta H source:	NIST46.4
-		#T and ionic strength:	 3.00 25.0
+          log_k 7.48
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        7901303
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        NIST46.4
+                    #T and ionic strength:         3.00 25.0
 Pb+2 + Br- = PbBr+
-	log_k 1.7
-	delta_h 8 kJ
-	-gamma 0 0
-		#                  Id:	6001300
-		#        log K source:	NIST46.3
-		#      Delta H source:	NIST46.3
-		#T and ionic strength:	 0.00 25.0
+          log_k 1.7
+          delta_h 8 kJ
+          -gamma 0 0
+                    #                  Id:        6001300
+                    #        log K source:        NIST46.3
+                    #      Delta H source:        NIST46.3
+                    #T and ionic strength:         0.00 25.0
 Pb+2 + 2 Br- = PbBr2
-	log_k 2.6
-	delta_h -4 kJ
-	-gamma 0 0
-		#                  Id:	6001301
-		#        log K source:	NIST46.3
-		#      Delta H source:	NIST46.3
-		#T and ionic strength:	 0.00 25.0
+          log_k 2.6
+          delta_h -4 kJ
+          -gamma 0 0
+                    #                  Id:        6001301
+                    #        log K source:        NIST46.3
+                    #      Delta H source:        NIST46.3
+                    #T and ionic strength:         0.00 25.0
 Tl+ + Br- = TlBr
-	log_k 0.91
-	delta_h -12 kJ
-	-gamma 0 0
-		#                  Id:	8701300
-		#        log K source:	NIST46.3
-		#      Delta H source:	NIST46.3
-		#T and ionic strength:	 0.00 25.0
+          log_k 0.91
+          delta_h -12 kJ
+          -gamma 0 0
+                    #                  Id:        8701300
+                    #        log K source:        NIST46.3
+                    #      Delta H source:        NIST46.3
+                    #T and ionic strength:         0.00 25.0
 Tl+ + 2 Br- = TlBr2-
-	log_k -0.384
-	delta_h 12.36 kJ
-	-gamma 0 0
-		#                  Id:	8701301
-		#        log K source:	NIST46.3
-		#      Delta H source:	NIST2.1.1
-		#T and ionic strength:	 4.00 25.0
+          log_k -0.384
+          delta_h 12.36 kJ
+          -gamma 0 0
+                    #                  Id:        8701301
+                    #        log K source:        NIST46.3
+                    #      Delta H source:        NIST2.1.1
+                    #T and ionic strength:         4.00 25.0
 Tl+ + Br- + Cl- = TlBrCl-
-	log_k 0.8165
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	8701302
-		#        log K source:	MTQ3.11
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	
+          log_k 0.8165
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        8701302
+                    #        log K source:        MTQ3.11
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:        
 Tl+ + I- + Br- = TlIBr-
-	log_k 2.185
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	8703802
-		#        log K source:	MTQ3.11
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	
+          log_k 2.185
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        8703802
+                    #        log K source:        MTQ3.11
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:        
 Tl(OH)3 + 3 H+ + Br- = TlBr+2 + 3 H2O
-	log_k 12.803
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	8711300
-		#        log K source:	NIST46.3
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	 1.00 25.0
+          log_k 12.803
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        8711300
+                    #        log K source:        NIST46.3
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:         1.00 25.0
 Tl(OH)3 + 3 H+ + 2 Br- = TlBr2+ + 3 H2O
-	log_k 20.711
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	8711301
-		#        log K source:	NIST46.3
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	 1.00 25.0
+          log_k 20.711
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        8711301
+                    #        log K source:        NIST46.3
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:         1.00 25.0
 Tl(OH)3 + 3 Br- + 3 H+ = TlBr3 + 3 H2O
-	log_k 27.0244
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	8711302
-		#        log K source:	MTQ3.11
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	
+          log_k 27.0244
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        8711302
+                    #        log K source:        MTQ3.11
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:        
 Tl(OH)3 + 4 Br- + 3 H+ = TlBr4- + 3 H2O
-	log_k 31.1533
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	8711303
-		#        log K source:	MTQ3.11
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	
+          log_k 31.1533
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        8711303
+                    #        log K source:        MTQ3.11
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:        
 Zn+2 + Br- = ZnBr+
-	log_k -0.07
-	delta_h 1 kJ
-	-gamma 0 0
-		#                  Id:	9501300
-		#        log K source:	NIST46.3
-		#      Delta H source:	NIST46.3
-		#T and ionic strength:	 0.00 25.0
+          log_k -0.07
+          delta_h 1 kJ
+          -gamma 0 0
+                    #                  Id:        9501300
+                    #        log K source:        NIST46.3
+                    #      Delta H source:        NIST46.3
+                    #T and ionic strength:         0.00 25.0
 Zn+2 + 2 Br- = ZnBr2
-	log_k -0.98
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	9501301
-		#        log K source:	MTQ3.11
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	
+          log_k -0.98
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        9501301
+                    #        log K source:        MTQ3.11
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:        
 Cd+2 + Br- = CdBr+
-	log_k 2.15
-	delta_h -3 kJ
-	-gamma 0 0
-		#                  Id:	1601300
-		#        log K source:	NIST46.3
-		#      Delta H source:	NIST46.3
-		#T and ionic strength:	 0.00 25.0
+          log_k 2.15
+          delta_h -3 kJ
+          -gamma 0 0
+                    #                  Id:        1601300
+                    #        log K source:        NIST46.3
+                    #      Delta H source:        NIST46.3
+                    #T and ionic strength:         0.00 25.0
 Cd+2 + 2 Br- = CdBr2
-	log_k 3
-	delta_h -3 kJ
-	-gamma 0 0
-		#                  Id:	1601301
-		#        log K source:	NIST46.3
-		#      Delta H source:	NIST46.3
-		#T and ionic strength:	 0.00 25.0
+          log_k 3
+          delta_h -3 kJ
+          -gamma 0 0
+                    #                  Id:        1601301
+                    #        log K source:        NIST46.3
+                    #      Delta H source:        NIST46.3
+                    #T and ionic strength:         0.00 25.0
 Hg(OH)2 + 2 H+ + Br- = HgBr+ + 2 H2O
-	log_k 15.803
-	delta_h -81.92 kJ
-	-gamma 0 0
-		#                  Id:	3611301
-		#        log K source:	NIST46.3
-		#      Delta H source:	NIST46.3
-		#T and ionic strength:	 0.50 25.0
+          log_k 15.803
+          delta_h -81.92 kJ
+          -gamma 0 0
+                    #                  Id:        3611301
+                    #        log K source:        NIST46.3
+                    #      Delta H source:        NIST46.3
+                    #T and ionic strength:         0.50 25.0
 Hg(OH)2 + 2 H+ + 2 Br- = HgBr2 + 2 H2O
-	log_k 24.2725
-	delta_h -127.12 kJ
-	-gamma 0 0
-		#                  Id:	3611302
-		#        log K source:	NIST46.3
-		#      Delta H source:	NIST46.3
-		#T and ionic strength:	 0.50 25.0
+          log_k 24.2725
+          delta_h -127.12 kJ
+          -gamma 0 0
+                    #                  Id:        3611302
+                    #        log K source:        NIST46.3
+                    #      Delta H source:        NIST46.3
+                    #T and ionic strength:         0.50 25.0
 Hg(OH)2 + 2 H+ + 3 Br- = HgBr3- + 2 H2O
-	log_k 26.7025
-	delta_h -138.82 kJ
-	-gamma 0 0
-		#                  Id:	3611303
-		#        log K source:	NIST46.3
-		#      Delta H source:	NIST46.3
-		#T and ionic strength:	 0.50 25.0
+          log_k 26.7025
+          delta_h -138.82 kJ
+          -gamma 0 0
+                    #                  Id:        3611303
+                    #        log K source:        NIST46.3
+                    #      Delta H source:        NIST46.3
+                    #T and ionic strength:         0.50 25.0
 Hg(OH)2 + 2 H+ + 4 Br- = HgBr4-2 + 2 H2O
-	log_k 27.933
-	delta_h -153.72 kJ
-	-gamma 0 0
-		#                  Id:	3611304
-		#        log K source:	NIST46.3
-		#      Delta H source:	NIST46.3
-		#T and ionic strength:	 0.50 25.0
+          log_k 27.933
+          delta_h -153.72 kJ
+          -gamma 0 0
+                    #                  Id:        3611304
+                    #        log K source:        NIST46.3
+                    #      Delta H source:        NIST46.3
+                    #T and ionic strength:         0.50 25.0
 Hg(OH)2 + Br- + Cl- + 2 H+ = HgBrCl + 2 H2O
-	log_k 22.1811
-	delta_h -113.77 kJ
-	-gamma 0 0
-		#                  Id:	3611305
-		#        log K source:	NIST2.1.1
-		#      Delta H source:	NIST2.1.1
-		#T and ionic strength:	
+          log_k 22.1811
+          delta_h -113.77 kJ
+          -gamma 0 0
+                    #                  Id:        3611305
+                    #        log K source:        NIST2.1.1
+                    #      Delta H source:        NIST2.1.1
+                    #T and ionic strength:        
 Hg(OH)2 + Br- + I- + 2 H+ = HgBrI + 2 H2O
-	log_k 27.3133
-	delta_h -151.27 kJ
-	-gamma 0 0
-		#                  Id:	3611306
-		#        log K source:	NIST2.1.1
-		#      Delta H source:	NIST2.1.1
-		#T and ionic strength:	
+          log_k 27.3133
+          delta_h -151.27 kJ
+          -gamma 0 0
+                    #                  Id:        3611306
+                    #        log K source:        NIST2.1.1
+                    #      Delta H source:        NIST2.1.1
+                    #T and ionic strength:        
 Hg(OH)2 + Br- + 3 I- + 2 H+ = HgBrI3-2 + 2 H2O
-	log_k 34.2135
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	3611307
-		#        log K source:	MTQ3.11
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	
+          log_k 34.2135
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        3611307
+                    #        log K source:        MTQ3.11
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:        
 Hg(OH)2 + 2 Br- + 2 I- + 2 H+ = HgBr2I2-2 + 2 H2O
-	log_k 32.3994
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	3611308
-		#        log K source:	MTQ3.11
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	
+          log_k 32.3994
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        3611308
+                    #        log K source:        MTQ3.11
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:        
 Hg(OH)2 + 3 Br- + I- + 2 H+ = HgBr3I-2 + 2 H2O
-	log_k 30.1528
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	3611309
-		#        log K source:	MTQ3.11
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	
+          log_k 30.1528
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        3611309
+                    #        log K source:        MTQ3.11
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:        
 Hg(OH)2 + H+ + Br- = HgBrOH + H2O
-	log_k 12.433
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	3613301
-		#        log K source:	NIST46.3
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	 0.50 25.0
+          log_k 12.433
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        3613301
+                    #        log K source:        NIST46.3
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:         0.50 25.0
 Ag+ + Br- = AgBr
-	log_k 4.6
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	201300
-		#        log K source:	NIST46.3
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	 0.00 25.0
+          log_k 4.6
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        201300
+                    #        log K source:        NIST46.3
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:         0.00 25.0
 Ag+ + 2 Br- = AgBr2-
-	log_k 7.5
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	201301
-		#        log K source:	NIST46.3
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	 0.00 25.0
+          log_k 7.5
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        201301
+                    #        log K source:        NIST46.3
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:         0.00 25.0
 Ag+ + 3 Br- = AgBr3-2
-	log_k 8.1
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	201302
-		#        log K source:	NIST46.3
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	 0.00 25.0
+          log_k 8.1
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        201302
+                    #        log K source:        NIST46.3
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:         0.00 25.0
 Ni+2 + Br- = NiBr+
-	log_k 0.5
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	5401300
-		#        log K source:	MTQ3.11
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	
+          log_k 0.5
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        5401300
+                    #        log K source:        MTQ3.11
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:        
 Cr(OH)2+ + Br- + 2 H+ = CrBr+2 + 2 H2O
-	log_k 7.5519
-	delta_h -46.9068 kJ
-	-gamma 0 0
-		#                  Id:	2111300
-		#        log K source:	MTQ3.11
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	
+          log_k 7.5519
+          delta_h -46.9068 kJ
+          -gamma 0 0
+                    #                  Id:        2111300
+                    #        log K source:        MTQ3.11
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:        
 Be+2 + Br- = BeBr+
-	log_k 0.1009
-	delta_h 0 kJ
-	-gamma 5 0
-		#                  Id:	1101301
-		#        log K source:	NIST46.4
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	 0.70 20.0
+          log_k 0.1009
+          delta_h 0 kJ
+          -gamma 5 0
+                    #                  Id:        1101301
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:         0.70 20.0
 Pb+2 + I- = PbI+
-	log_k 2
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	6003800
-		#        log K source:	NIST46.3
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	 0.00 25.0
+          log_k 2
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        6003800
+                    #        log K source:        NIST46.3
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:         0.00 25.0
 Pb+2 + 2 I- = PbI2
-	log_k 3.2
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	6003801
-		#        log K source:	NIST46.3
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	 0.00 25.0
+          log_k 3.2
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        6003801
+                    #        log K source:        NIST46.3
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:         0.00 25.0
 Tl+ + I- = TlI
-	log_k 1.4279
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	8703800
-		#        log K source:	MTQ3.11
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	
+          log_k 1.4279
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        8703800
+                    #        log K source:        MTQ3.11
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:        
 Tl+ + 2 I- = TlI2-
-	log_k 1.8588
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	8703801
-		#        log K source:	MTQ3.11
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	
+          log_k 1.8588
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        8703801
+                    #        log K source:        MTQ3.11
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:        
 Tl(OH)3 + 4 I- + 3 H+ = TlI4- + 3 H2O
-	log_k 34.7596
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	8713800
-		#        log K source:	MTQ3.11
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	
+          log_k 34.7596
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        8713800
+                    #        log K source:        MTQ3.11
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:        
 Zn+2 + I- = ZnI+
-	log_k -2.0427
-	delta_h -4 kJ
-	-gamma 0 0
-		#                  Id:	9503800
-		#        log K source:	NIST46.3
-		#      Delta H source:	NIST46.3
-		#T and ionic strength:	 3.00 25.0
+          log_k -2.0427
+          delta_h -4 kJ
+          -gamma 0 0
+                    #                  Id:        9503800
+                    #        log K source:        NIST46.3
+                    #      Delta H source:        NIST46.3
+                    #T and ionic strength:         3.00 25.0
 Zn+2 + 2 I- = ZnI2
-	log_k -1.69
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	9503801
-		#        log K source:	MTQ3.11
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	
+          log_k -1.69
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        9503801
+                    #        log K source:        MTQ3.11
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:        
 Cd+2 + I- = CdI+
-	log_k 2.28
-	delta_h -9.6 kJ
-	-gamma 0 0
-		#                  Id:	1603800
-		#        log K source:	NIST46.3
-		#      Delta H source:	NIST46.3
-		#T and ionic strength:	 0.00 25.0
+          log_k 2.28
+          delta_h -9.6 kJ
+          -gamma 0 0
+                    #                  Id:        1603800
+                    #        log K source:        NIST46.3
+                    #      Delta H source:        NIST46.3
+                    #T and ionic strength:         0.00 25.0
 Cd+2 + 2 I- = CdI2
-	log_k 3.92
-	delta_h -12 kJ
-	-gamma 0 0
-		#                  Id:	1603801
-		#        log K source:	NIST46.3
-		#      Delta H source:	NIST46.3
-		#T and ionic strength:	 0.00 25.0
+          log_k 3.92
+          delta_h -12 kJ
+          -gamma 0 0
+                    #                  Id:        1603801
+                    #        log K source:        NIST46.3
+                    #      Delta H source:        NIST46.3
+                    #T and ionic strength:         0.00 25.0
 Hg(OH)2 + 2 H+ + I- = HgI+ + 2 H2O
-	log_k 19.603
-	delta_h -111.22 kJ
-	-gamma 0 0
-		#                  Id:	3613801
-		#        log K source:	NIST46.4
-		#      Delta H source:	NIST46.4
-		#T and ionic strength:	 0.50 25.0
+          log_k 19.603
+          delta_h -111.22 kJ
+          -gamma 0 0
+                    #                  Id:        3613801
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        NIST46.4
+                    #T and ionic strength:         0.50 25.0
 Hg(OH)2 + 2 H+ + 2 I- = HgI2 + 2 H2O
-	log_k 30.8225
-	delta_h -182.72 kJ
-	-gamma 0 0
-		#                  Id:	3613802
-		#        log K source:	NIST46.4
-		#      Delta H source:	NIST46.4
-		#T and ionic strength:	 0.50 25.0
+          log_k 30.8225
+          delta_h -182.72 kJ
+          -gamma 0 0
+                    #                  Id:        3613802
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        NIST46.4
+                    #T and ionic strength:         0.50 25.0
 Hg(OH)2 + 2 H+ + 3 I- = HgI3- + 2 H2O
-	log_k 34.6025
-	delta_h -194.22 kJ
-	-gamma 0 0
-		#                  Id:	3613803
-		#        log K source:	NIST46.4
-		#      Delta H source:	NIST2.1.1
-		#T and ionic strength:	 0.50 25.0
+          log_k 34.6025
+          delta_h -194.22 kJ
+          -gamma 0 0
+                    #                  Id:        3613803
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        NIST2.1.1
+                    #T and ionic strength:         0.50 25.0
 Hg(OH)2 + 2 H+ + 4 I- = HgI4-2 + 2 H2O
-	log_k 36.533
-	delta_h -220.72 kJ
-	-gamma 0 0
-		#                  Id:	3613804
-		#        log K source:	NIST46.4
-		#      Delta H source:	NIST46.4
-		#T and ionic strength:	 0.50 25.0
+          log_k 36.533
+          delta_h -220.72 kJ
+          -gamma 0 0
+                    #                  Id:        3613804
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        NIST46.4
+                    #T and ionic strength:         0.50 25.0
 Ag+ + I- = AgI
-	log_k 6.6
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	203800
-		#        log K source:	NIST46.3
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	 0.00 18.0
+          log_k 6.6
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        203800
+                    #        log K source:        NIST46.3
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:         0.00 18.0
 Ag+ + 2 I- = AgI2-
-	log_k 11.7
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	203801
-		#        log K source:	NIST46.3
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	 0.00 18.0
+          log_k 11.7
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        203801
+                    #        log K source:        NIST46.3
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:         0.00 18.0
 Ag+ + 3 I- = AgI3-2
-	log_k 12.6
-	delta_h -122 kJ
-	-gamma 0 0
-		#                  Id:	203802
-		#        log K source:	NIST46.3
-		#      Delta H source:	NIST46.3
-		#T and ionic strength:	 0.00 25.0
+          log_k 12.6
+          delta_h -122 kJ
+          -gamma 0 0
+                    #                  Id:        203802
+                    #        log K source:        NIST46.3
+                    #      Delta H source:        NIST46.3
+                    #T and ionic strength:         0.00 25.0
 Ag+ + 4 I- = AgI4-3
-	log_k 14.229
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	203803
-		#        log K source:	NIST46.3
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	 2.00 25.0
+          log_k 14.229
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        203803
+                    #        log K source:        NIST46.3
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:         2.00 25.0
 Cr(OH)2+ + I- + 2 H+ = CrI+2 + 2 H2O
-	log_k 4.8289
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	2113800
-		#        log K source:	MTQ3.11
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	
+          log_k 4.8289
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        2113800
+                    #        log K source:        MTQ3.11
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:        
 H+ + HS- = H2S
-	log_k 7.02
-	delta_h -22 kJ
-	-gamma 0 0
-		#                  Id:	3307300
-		#        log K source:	NIST46.3
-		#      Delta H source:	NIST46.3
-		#T and ionic strength:	 0.00 25.0
+          log_k 7.02
+          delta_h -22 kJ
+          -gamma 0 0
+                    #                  Id:        3307300
+                    #        log K source:        NIST46.3
+                    #      Delta H source:        NIST46.3
+                    #T and ionic strength:         0.00 25.0
 Pb+2 + 2 HS- = Pb(HS)2
-	log_k 15.27
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	6007300
-		#        log K source:	MTQ3.11
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	
+          log_k 15.27
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        6007300
+                    #        log K source:        MTQ3.11
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:        
 Pb+2 + 3 HS- = Pb(HS)3-
-	log_k 16.57
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	6007301
-		#        log K source:	MTQ3.11
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	
+          log_k 16.57
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        6007301
+                    #        log K source:        MTQ3.11
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:        
 Tl+ + HS- = TlHS
-	log_k 2.474
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	8707300
-		#        log K source:	NIST46.3
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	 1.00 25.0
+          log_k 2.474
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        8707300
+                    #        log K source:        NIST46.3
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:         1.00 25.0
 2 Tl+ + HS- = Tl2HS+
-	log_k 5.974
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	8707301
-		#        log K source:	NIST46.3
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	 1.00 25.0
+          log_k 5.974
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        8707301
+                    #        log K source:        NIST46.3
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:         1.00 25.0
 2 Tl+ + 3 HS- + H2O = Tl2OH(HS)3-2 + H+
-	log_k 1.0044
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	8707302
-		#        log K source:	MTQ3.11
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	
+          log_k 1.0044
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        8707302
+                    #        log K source:        MTQ3.11
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:        
 2 Tl+ + 2 HS- + 2 H2O = Tl2(OH)2(HS)2-2 + 2 H+
-	log_k -11.0681
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	8707303
-		#        log K source:	MTQ3.11
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	
+          log_k -11.0681
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        8707303
+                    #        log K source:        MTQ3.11
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:        
 Zn+2 + 2 HS- = Zn(HS)2
-	log_k 12.82
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	9507300
-		#        log K source:	DHa1993
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	 0.00 25.0
+          log_k 12.82
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        9507300
+                    #        log K source:        DHa1993
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:         0.00 25.0
 Zn+2 + 3 HS- = Zn(HS)3-
-	log_k 16.1
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	9507301
-		#        log K source:	MTQ3.11
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	
+          log_k 16.1
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        9507301
+                    #        log K source:        MTQ3.11
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:        
 Zn+2 + 3 HS- = ZnS(HS)2-2 + H+
-	log_k 6.12
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	9507302
-		#        log K source:	DHa1993
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	 0.00 25.0
+          log_k 6.12
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        9507302
+                    #        log K source:        DHa1993
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:         0.00 25.0
 Zn+2 + 2 HS- + 2 HS- = Zn(HS)4-2
-	log_k 14.64
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	9507303
-		#        log K source:	DHa1993
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	 0.00 25.0
+          log_k 14.64
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        9507303
+                    #        log K source:        DHa1993
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:         0.00 25.0
 Zn+2 + 2 HS- = ZnS(HS)- + H+
-	log_k 6.81
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	9507304
-		#        log K source:	DHa1993
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	 0.00 25.0
+          log_k 6.81
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        9507304
+                    #        log K source:        DHa1993
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:         0.00 25.0
 Cd+2 + HS- = CdHS+
-	log_k 8.008
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	1607300
-		#        log K source:	NIST46.3
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	 1.00 25.0
+          log_k 8.008
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        1607300
+                    #        log K source:        NIST46.3
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:         1.00 25.0
 Cd+2 + 2 HS- = Cd(HS)2
-	log_k 15.212
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	1607301
-		#        log K source:	NIST46.3
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	 1.00 25.0
+          log_k 15.212
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        1607301
+                    #        log K source:        NIST46.3
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:         1.00 25.0
 Cd+2 + 3 HS- = Cd(HS)3-
-	log_k 17.112
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	1607302
-		#        log K source:	NIST46.3
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	 1.00 25.0
+          log_k 17.112
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        1607302
+                    #        log K source:        NIST46.3
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:         1.00 25.0
 Cd+2 + 4 HS- = Cd(HS)4-2
-	log_k 19.308
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	1607303
-		#        log K source:	NIST46.3
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	 1.00 25.0
+          log_k 19.308
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        1607303
+                    #        log K source:        NIST46.3
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:         1.00 25.0
 Hg(OH)2 + 2 HS- = HgS2-2 + 2 H2O
-	log_k 29.414
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	3617300
-		#        log K source:	NIST46.4
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	 1.00 20.0
+          log_k 29.414
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        3617300
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:         1.00 20.0
 Hg(OH)2 + 2 H+ + 2 HS- = Hg(HS)2 + 2 H2O
-	log_k 44.516
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	3617301
-		#        log K source:	NIST46.3
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	 1.00 20.0
+          log_k 44.516
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        3617301
+                    #        log K source:        NIST46.3
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:         1.00 20.0
 Hg(OH)2 + H+ + 2 HS- = HgHS2- + 2 H2O
-	log_k 38.122
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	3617302
-		#        log K source:	NIST46.4
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	 1.00 20.0
+          log_k 38.122
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        3617302
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:         1.00 20.0
 Cu+2 + 3 HS- = Cu(HS)3-
-	log_k 25.899
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	2317300
-		#        log K source:	MTQ3.11
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	
+          log_k 25.899
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        2317300
+                    #        log K source:        MTQ3.11
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:        
 Ag+ + HS- = AgHS
-	log_k 13.8145
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	207300
-		#        log K source:	NIST46.3
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	 0.10 20.0
+          log_k 13.8145
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        207300
+                    #        log K source:        NIST46.3
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:         0.10 20.0
 Ag+ + 2 HS- = Ag(HS)2-
-	log_k 17.9145
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	207301
-		#        log K source:	NIST46.3
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	 0.10 20.0
+          log_k 17.9145
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        207301
+                    #        log K source:        NIST46.3
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:         0.10 20.0
 Fe+2 + 2 HS- = Fe(HS)2
-	log_k 8.95
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	2807300
-		#        log K source:	MTQ3.11
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	
+          log_k 8.95
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        2807300
+                    #        log K source:        MTQ3.11
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:        
 Fe+2 + 3 HS- = Fe(HS)3-
-	log_k 10.987
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	2807301
-		#        log K source:	MTQ3.11
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	
+          log_k 10.987
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        2807301
+                    #        log K source:        MTQ3.11
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:        
 HS- = S2-2 + H+
-	log_k -11.7828
-	delta_h 46.4 kJ
-	-gamma 0 0
-	-no_check
-		#                  Id:	7317300
-		#        log K source:	NIST2.1.1
-		#      Delta H source:	NIST2.1.1
-		#T and ionic strength:	
+          log_k -11.7828
+          delta_h 46.4 kJ
+          -gamma 0 0
+          -no_check
+                    #                  Id:        7317300
+                    #        log K source:        NIST2.1.1
+                    #      Delta H source:        NIST2.1.1
+                    #T and ionic strength:        
 HS- = S3-2 + H+
-	log_k -10.7667
-	delta_h 42.2 kJ
-	-gamma 0 0
-	-no_check
-		#                  Id:	7317301
-		#        log K source:	NIST2.1.1
-		#      Delta H source:	NIST2.1.1
-		#T and ionic strength:	
+          log_k -10.7667
+          delta_h 42.2 kJ
+          -gamma 0 0
+          -no_check
+                    #                  Id:        7317301
+                    #        log K source:        NIST2.1.1
+                    #      Delta H source:        NIST2.1.1
+                    #T and ionic strength:        
 HS- = S4-2 + H+
-	log_k -9.9608
-	delta_h 39.3 kJ
-	-gamma 0 0
-	-no_check
-		#                  Id:	7317302
-		#        log K source:	NIST2.1.1
-		#      Delta H source:	NIST2.1.1
-		#T and ionic strength:	
+          log_k -9.9608
+          delta_h 39.3 kJ
+          -gamma 0 0
+          -no_check
+                    #                  Id:        7317302
+                    #        log K source:        NIST2.1.1
+                    #      Delta H source:        NIST2.1.1
+                    #T and ionic strength:        
 HS- = S5-2 + H+
-	log_k -9.3651
-	delta_h 37.6 kJ
-	-gamma 0 0
-	-no_check
-		#                  Id:	7317303
-		#        log K source:	NIST2.1.1
-		#      Delta H source:	NIST2.1.1
-		#T and ionic strength:	
+          log_k -9.3651
+          delta_h 37.6 kJ
+          -gamma 0 0
+          -no_check
+                    #                  Id:        7317303
+                    #        log K source:        NIST2.1.1
+                    #      Delta H source:        NIST2.1.1
+                    #T and ionic strength:        
 HS- = S6-2 + H+
-	log_k -9.881
-	delta_h 0 kJ
-	-gamma 0 0
-	-no_check
-		#                  Id:	7317304
-		#        log K source:	MTQ3.11
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	
+          log_k -9.881
+          delta_h 0 kJ
+          -gamma 0 0
+          -no_check
+                    #                  Id:        7317304
+                    #        log K source:        MTQ3.11
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:        
 2 Sb(OH)3 + 4 HS- + 2 H+ = Sb2S4-2 + 6 H2O
-	log_k 49.3886
-	delta_h -321.78 kJ
-	-gamma 0 0
-		#                  Id:	7407300
-		#        log K source:	NIST2.1.1
-		#      Delta H source:	NIST2.1.1
-		#T and ionic strength:	
+          log_k 49.3886
+          delta_h -321.78 kJ
+          -gamma 0 0
+                    #                  Id:        7407300
+                    #        log K source:        NIST2.1.1
+                    #      Delta H source:        NIST2.1.1
+                    #T and ionic strength:        
 Cu+ + 2 HS- = Cu(S4)2-3 + 2 H+
-	log_k 3.39
-	delta_h 0 kJ
-	-gamma 23 0
-	-no_check
-		#                  Id:	2307300
-		#        log K source:	MTQ3.11
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	
+          log_k 3.39
+          delta_h 0 kJ
+          -gamma 23 0
+          -no_check
+                    #                  Id:        2307300
+                    #        log K source:        MTQ3.11
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:        
 Cu+ + 2 HS- = CuS4S5-3 + 2 H+
-	log_k 2.66
-	delta_h 0 kJ
-	-gamma 25 0
-	-no_check
-		#                  Id:	2307301
-		#        log K source:	MTQ3.11
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	
+          log_k 2.66
+          delta_h 0 kJ
+          -gamma 25 0
+          -no_check
+                    #                  Id:        2307301
+                    #        log K source:        MTQ3.11
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:        
 Ag+ + 2 HS- = Ag(S4)2-3 + 2 H+
-	log_k 0.991
-	delta_h 0 kJ
-	-gamma 22 0
-	-no_check
-		#                  Id:	207302
-		#        log K source:	MTQ3.11
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	
+          log_k 0.991
+          delta_h 0 kJ
+          -gamma 22 0
+          -no_check
+                    #                  Id:        207302
+                    #        log K source:        MTQ3.11
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:        
 Ag+ + 2 HS- = AgS4S5-3 + 2 H+
-	log_k 0.68
-	delta_h 0 kJ
-	-gamma 24 0
-	-no_check
-		#                  Id:	207303
-		#        log K source:	MTQ3.11
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	
+          log_k 0.68
+          delta_h 0 kJ
+          -gamma 24 0
+          -no_check
+                    #                  Id:        207303
+                    #        log K source:        MTQ3.11
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:        
 Ag+ + 2 HS- = Ag(HS)S4-2 + H+
-	log_k 10.431
-	delta_h 0 kJ
-	-gamma 15 0
-	-no_check
-		#                  Id:	207304
-		#        log K source:	MTQ3.11
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	
+          log_k 10.431
+          delta_h 0 kJ
+          -gamma 15 0
+          -no_check
+                    #                  Id:        207304
+                    #        log K source:        MTQ3.11
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:        
 H+ + SO4-2 = HSO4-
-	log_k 1.99
-	delta_h 22 kJ
-	-gamma 4.5 0
-		#                  Id:	3307320
-		#        log K source:	NIST46.3
-		#      Delta H source:	NIST46.3
-		#T and ionic strength:	 0.00 25.0
+          log_k 1.99
+          delta_h 22 kJ
+          -gamma 4.5 0
+                    #                  Id:        3307320
+                    #        log K source:        NIST46.3
+                    #      Delta H source:        NIST46.3
+                    #T and ionic strength:         0.00 25.0
 NH4+ + SO4-2 = NH4SO4-
-	log_k 1.03
-	delta_h 0 kJ
-	-gamma 5 0
-		#                  Id:	4907320
-		#        log K source:	NIST46.3
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	 0.00 25.0
+          log_k 1.03
+          delta_h 0 kJ
+          -gamma 5 0
+                    #                  Id:        4907320
+                    #        log K source:        NIST46.3
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:         0.00 25.0
 Pb+2 + SO4-2 = PbSO4
-	log_k 2.69
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	6007320
-		#        log K source:	NIST46.3
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	 0.00 25.0
+          log_k 2.69
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        6007320
+                    #        log K source:        NIST46.3
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:         0.00 25.0
 Pb+2 + 2 SO4-2 = Pb(SO4)2-2
-	log_k 3.47
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	6007321
-		#        log K source:	SCD3.02 (1960 RKa)
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	 0.00 25.0
+          log_k 3.47
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        6007321
+                    #        log K source:        SCD3.02 (1960 RKa)
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:         0.00 25.0
 Al+3 + SO4-2 = AlSO4+
-	log_k 3.89
-	delta_h 28 kJ
-	-gamma 4.5 0
-		#                  Id:	307320
-		#        log K source:	NIST46.3
-		#      Delta H source:	NIST46.3
-		#T and ionic strength:	 0.00 25.0
+          log_k 3.89
+          delta_h 28 kJ
+          -gamma 4.5 0
+                    #                  Id:        307320
+                    #        log K source:        NIST46.3
+                    #      Delta H source:        NIST46.3
+                    #T and ionic strength:         0.00 25.0
 Al+3 + 2 SO4-2 = Al(SO4)2-
-	log_k 4.92
-	delta_h 11.9 kJ
-	-gamma 4.5 0
-		#                  Id:	307321
-		#        log K source:	Nord90
-		#      Delta H source:	Nord90
-		#T and ionic strength:	 0.00 25.0
+          log_k 4.92
+          delta_h 11.9 kJ
+          -gamma 4.5 0
+                    #                  Id:        307321
+                    #        log K source:        Nord90
+                    #      Delta H source:        Nord90
+                    #T and ionic strength:         0.00 25.0
 Tl+ + SO4-2 = TlSO4-
-	log_k 1.37
-	delta_h -0.8 kJ
-	-gamma 0 0
-		#                  Id:	8707320
-		#        log K source:	NIST46.3
-		#      Delta H source:	NIST46.3
-		#T and ionic strength:	 0.00 25.0
+          log_k 1.37
+          delta_h -0.8 kJ
+          -gamma 0 0
+                    #                  Id:        8707320
+                    #        log K source:        NIST46.3
+                    #      Delta H source:        NIST46.3
+                    #T and ionic strength:         0.00 25.0
 Zn+2 + SO4-2 = ZnSO4
-	log_k 2.34
-	delta_h 6.2 kJ
-	-gamma 0 0
-		#                  Id:	9507320
-		#        log K source:	NIST46.3
-		#      Delta H source:	NIST46.3
-		#T and ionic strength:	 0.00 25.0
+          log_k 2.34
+          delta_h 6.2 kJ
+          -gamma 0 0
+                    #                  Id:        9507320
+                    #        log K source:        NIST46.3
+                    #      Delta H source:        NIST46.3
+                    #T and ionic strength:         0.00 25.0
 Zn+2 + 2 SO4-2 = Zn(SO4)2-2
-	log_k 3.28
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	9507321
-		#        log K source:	MTQ3.11
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	
+          log_k 3.28
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        9507321
+                    #        log K source:        MTQ3.11
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:        
 Cd+2 + SO4-2 = CdSO4
-	log_k 2.37
-	delta_h 8.7 kJ
-	-gamma 0 0
-		#                  Id:	1607320
-		#        log K source:	NIST46.3
-		#      Delta H source:	NIST46.3
-		#T and ionic strength:	 0.00 25.0
+          log_k 2.37
+          delta_h 8.7 kJ
+          -gamma 0 0
+                    #                  Id:        1607320
+                    #        log K source:        NIST46.3
+                    #      Delta H source:        NIST46.3
+                    #T and ionic strength:         0.00 25.0
 Cd+2 + 2 SO4-2 = Cd(SO4)2-2
-	log_k 3.5
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	1607321
-		#        log K source:	MTQ3.11
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	
+          log_k 3.5
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        1607321
+                    #        log K source:        MTQ3.11
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:        
 Hg(OH)2 + 2 H+ + SO4-2 = HgSO4 + 2 H2O
-	log_k 8.612
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	3617320
-		#        log K source:	NIST46.3
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	 0.50 25.0
+          log_k 8.612
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        3617320
+                    #        log K source:        NIST46.3
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:         0.50 25.0
 Cu+2 + SO4-2 = CuSO4
-	log_k 2.36
-	delta_h 8.7 kJ
-	-gamma 0 0
-		#                  Id:	2317320
-		#        log K source:	NIST46.3
-		#      Delta H source:	NIST46.3
-		#T and ionic strength:	 0.00 25.0
+          log_k 2.36
+          delta_h 8.7 kJ
+          -gamma 0 0
+                    #                  Id:        2317320
+                    #        log K source:        NIST46.3
+                    #      Delta H source:        NIST46.3
+                    #T and ionic strength:         0.00 25.0
 Ag+ + SO4-2 = AgSO4-
-	log_k 1.3
-	delta_h 6.2 kJ
-	-gamma 0 0
-		#                  Id:	207320
-		#        log K source:	NIST46.3
-		#      Delta H source:	NIST46.3
-		#T and ionic strength:	 0.00 25.0
+          log_k 1.3
+          delta_h 6.2 kJ
+          -gamma 0 0
+                    #                  Id:        207320
+                    #        log K source:        NIST46.3
+                    #      Delta H source:        NIST46.3
+                    #T and ionic strength:         0.00 25.0
 Ni+2 + SO4-2 = NiSO4
-	log_k 2.3
-	delta_h 5.8 kJ
-	-gamma 0 0
-		#                  Id:	5407320
-		#        log K source:	NIST46.3
-		#      Delta H source:	NIST46.3
-		#T and ionic strength:	 0.00 25.0
+          log_k 2.3
+          delta_h 5.8 kJ
+          -gamma 0 0
+                    #                  Id:        5407320
+                    #        log K source:        NIST46.3
+                    #      Delta H source:        NIST46.3
+                    #T and ionic strength:         0.00 25.0
 Ni+2 + 2 SO4-2 = Ni(SO4)2-2
-	log_k 0.82
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	5407321
-		#        log K source:	SCD3.02 (1978 BLa)
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	 0.00 25.0
+          log_k 0.82
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        5407321
+                    #        log K source:        SCD3.02 (1978 BLa)
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:         0.00 25.0
 Co+2 + SO4-2 = CoSO4
-	log_k 2.3
-	delta_h 6.2 kJ
-	-gamma 0 0
-		#                  Id:	2007320
-		#        log K source:	NIST46.4
-		#      Delta H source:	NIST46.4
-		#T and ionic strength:	 0.00 25.0
+          log_k 2.3
+          delta_h 6.2 kJ
+          -gamma 0 0
+                    #                  Id:        2007320
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        NIST46.4
+                    #T and ionic strength:         0.00 25.0
 Fe+2 + SO4-2 = FeSO4
-	log_k 2.39
-	delta_h 8 kJ
-	-gamma 0 0
-		#                  Id:	2807320
-		#        log K source:	NIST46.3
-		#      Delta H source:	NIST46.3
-		#T and ionic strength:	 0.00 25.0
+          log_k 2.39
+          delta_h 8 kJ
+          -gamma 0 0
+                    #                  Id:        2807320
+                    #        log K source:        NIST46.3
+                    #      Delta H source:        NIST46.3
+                    #T and ionic strength:         0.00 25.0
 Fe+3 + SO4-2 = FeSO4+
-	log_k 4.05
-	delta_h 25 kJ
-	-gamma 5 0
-		#                  Id:	2817320
-		#        log K source:	NIST46.3
-		#      Delta H source:	NIST46.3
-		#T and ionic strength:	 0.00 25.0
+          log_k 4.05
+          delta_h 25 kJ
+          -gamma 5 0
+                    #                  Id:        2817320
+                    #        log K source:        NIST46.3
+                    #      Delta H source:        NIST46.3
+                    #T and ionic strength:         0.00 25.0
 Fe+3 + 2 SO4-2 = Fe(SO4)2-
-	log_k 5.38
-	delta_h 19.2 kJ
-	-gamma 0 0
-		#                  Id:	2817321
-		#        log K source:	Nord90
-		#      Delta H source:	Nord90
-		#T and ionic strength:	 0.00 25.0
+          log_k 5.38
+          delta_h 19.2 kJ
+          -gamma 0 0
+                    #                  Id:        2817321
+                    #        log K source:        Nord90
+                    #      Delta H source:        Nord90
+                    #T and ionic strength:         0.00 25.0
 Mn+2 + SO4-2 = MnSO4
-	log_k 2.25
-	delta_h 8.7 kJ
-	-gamma 0 0
-		#                  Id:	4707320
-		#        log K source:	NIST46.3
-		#      Delta H source:	NIST46.3
-		#T and ionic strength:	 0.00 25.0
+          log_k 2.25
+          delta_h 8.7 kJ
+          -gamma 0 0
+                    #                  Id:        4707320
+                    #        log K source:        NIST46.3
+                    #      Delta H source:        NIST46.3
+                    #T and ionic strength:         0.00 25.0
 Cr(OH)2+ + 2 H+ + SO4-2 = CrSO4+ + 2 H2O
-	log_k 12.9371
-	delta_h -98.62 kJ
-	-gamma 0 0
-		#                  Id:	2117320
-		#        log K source:	NIST46.3
-		#      Delta H source:	NIST46.3
-		#T and ionic strength:	 1.00 50.0
+          log_k 12.9371
+          delta_h -98.62 kJ
+          -gamma 0 0
+                    #                  Id:        2117320
+                    #        log K source:        NIST46.3
+                    #      Delta H source:        NIST46.3
+                    #T and ionic strength:         1.00 50.0
 Cr(OH)2+ + H+ + SO4-2 = CrOHSO4 + H2O
-	log_k 8.2871
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	2117321
-		#        log K source:	NIST46.3
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	 0.10 25.0
+          log_k 8.2871
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        2117321
+                    #        log K source:        NIST46.3
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:         0.10 25.0
 2 Cr(OH)2+ + SO4-2 + 2 H+ = Cr2(OH)2SO4+2 + 2 H2O
-	log_k 16.155
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	2117323
-		#        log K source:	MTQ3.11
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	
+          log_k 16.155
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        2117323
+                    #        log K source:        MTQ3.11
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:        
 2 Cr(OH)2+ + 2 SO4-2 + 2 H+ = Cr2(OH)2(SO4)2 + 2 H2O
-	log_k 17.9288
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	2117324
-		#        log K source:	MTQ3.11
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	
+          log_k 17.9288
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        2117324
+                    #        log K source:        MTQ3.11
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:        
 U+4 + SO4-2 = USO4+2
-	log_k 6.6
-	delta_h 8 kJ
-	-gamma 0 0
-		#                  Id:	8917320
-		#        log K source:	NIST46.3
-		#      Delta H source:	NIST46.3
-		#T and ionic strength:	 0.00 25.0
+          log_k 6.6
+          delta_h 8 kJ
+          -gamma 0 0
+                    #                  Id:        8917320
+                    #        log K source:        NIST46.3
+                    #      Delta H source:        NIST46.3
+                    #T and ionic strength:         0.00 25.0
 U+4 + 2 SO4-2 = U(SO4)2
-	log_k 10.5
-	delta_h 33 kJ
-	-gamma 0 0
-		#                  Id:	8917321
-		#        log K source:	NIST46.3
-		#      Delta H source:	NIST46.3
-		#T and ionic strength:	 0.00 25.0
+          log_k 10.5
+          delta_h 33 kJ
+          -gamma 0 0
+                    #                  Id:        8917321
+                    #        log K source:        NIST46.3
+                    #      Delta H source:        NIST46.3
+                    #T and ionic strength:         0.00 25.0
 UO2+2 + SO4-2 = UO2SO4
-	log_k 3.18
-	delta_h 20 kJ
-	-gamma 0 0
-		#                  Id:	8937320
-		#        log K source:	NIST46.3
-		#      Delta H source:	NIST46.3
-		#T and ionic strength:	 0.00 25.0
+          log_k 3.18
+          delta_h 20 kJ
+          -gamma 0 0
+                    #                  Id:        8937320
+                    #        log K source:        NIST46.3
+                    #      Delta H source:        NIST46.3
+                    #T and ionic strength:         0.00 25.0
 UO2+2 + 2 SO4-2 = UO2(SO4)2-2
-	log_k 4.3
-	delta_h 38 kJ
-	-gamma 0 0
-		#                  Id:	8937321
-		#        log K source:	NIST46.3
-		#      Delta H source:	NIST46.3
-		#T and ionic strength:	 0.00 25.0
+          log_k 4.3
+          delta_h 38 kJ
+          -gamma 0 0
+                    #                  Id:        8937321
+                    #        log K source:        NIST46.3
+                    #      Delta H source:        NIST46.3
+                    #T and ionic strength:         0.00 25.0
 V+3 + SO4-2 = VSO4+
-	log_k 2.674
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	9017320
-		#        log K source:	NIST46.3
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	 1.00 25.0
+          log_k 2.674
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        9017320
+                    #        log K source:        NIST46.3
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:         1.00 25.0
 VO+2 + SO4-2 = VOSO4
-	log_k 2.44
-	delta_h 17 kJ
-	-gamma 0 0
-		#                  Id:	9027320
-		#        log K source:	NIST46.3
-		#      Delta H source:	NIST46.3
-		#T and ionic strength:	 0.00 25.0
+          log_k 2.44
+          delta_h 17 kJ
+          -gamma 0 0
+                    #                  Id:        9027320
+                    #        log K source:        NIST46.3
+                    #      Delta H source:        NIST46.3
+                    #T and ionic strength:         0.00 25.0
 VO2+ + SO4-2 = VO2SO4-
-	log_k 1.378
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	9037320
-		#        log K source:	NIST46.3
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	 1.00 20.0
+          log_k 1.378
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        9037320
+                    #        log K source:        NIST46.3
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:         1.00 20.0
 Be+2 + SO4-2 = BeSO4
-	log_k 2.19
-	delta_h 29 kJ
-	-gamma 0 0
-		#                  Id:	1107321
-		#        log K source:	NIST46.4
-		#      Delta H source:	NIST46.4
-		#T and ionic strength:	 0.00 25.0
+          log_k 2.19
+          delta_h 29 kJ
+          -gamma 0 0
+                    #                  Id:        1107321
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        NIST46.4
+                    #T and ionic strength:         0.00 25.0
 Be+2 + 2 SO4-2 = Be(SO4)2-2
-	log_k 2.596
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	1107322
-		#        log K source:	NIST46.4
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	 1.00 25.0
+          log_k 2.596
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        1107322
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:         1.00 25.0
 Mg+2 + SO4-2 = MgSO4
-	log_k 2.26
-	delta_h 5.8 kJ
-	-gamma 0 0
-		#                  Id:	4607320
-		#        log K source:	NIST46.3
-		#      Delta H source:	NIST46.3
-		#T and ionic strength:	 0.00 25.0
+          log_k 2.26
+          delta_h 5.8 kJ
+          -gamma 0 0
+                    #                  Id:        4607320
+                    #        log K source:        NIST46.3
+                    #      Delta H source:        NIST46.3
+                    #T and ionic strength:         0.00 25.0
 Ca+2 + SO4-2 = CaSO4
-	log_k 2.36
-	delta_h 7.1 kJ
-	-gamma 0 0
-		#                  Id:	1507320
-		#        log K source:	NIST46.3
-		#      Delta H source:	NIST46.3
-		#T and ionic strength:	 0.00 25.0
+          log_k 2.36
+          delta_h 7.1 kJ
+          -gamma 0 0
+                    #                  Id:        1507320
+                    #        log K source:        NIST46.3
+                    #      Delta H source:        NIST46.3
+                    #T and ionic strength:         0.00 25.0
 Sr+2 + SO4-2 = SrSO4
-	log_k 2.3
-	delta_h 8 kJ
-	-gamma 0 0
-		#                  Id:	8007321
-		#        log K source:	NIST46.4
-		#      Delta H source:	NIST46.4
-		#T and ionic strength:	 0.00 25.0
+          log_k 2.3
+          delta_h 8 kJ
+          -gamma 0 0
+                    #                  Id:        8007321
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        NIST46.4
+                    #T and ionic strength:         0.00 25.0
 Li+ + SO4-2 = LiSO4-
-	log_k 0.64
-	delta_h 0 kJ
-	-gamma 5 0
-		#                  Id:	4407320
-		#        log K source:	NIST46.3
-		#      Delta H source:	NIST46.3
-		#T and ionic strength:	 0.00 25.0
+          log_k 0.64
+          delta_h 0 kJ
+          -gamma 5 0
+                    #                  Id:        4407320
+                    #        log K source:        NIST46.3
+                    #      Delta H source:        NIST46.3
+                    #T and ionic strength:         0.00 25.0
 Na+ + SO4-2 = NaSO4-
-	log_k 0.73
-	delta_h 1 kJ
-	-gamma 5.4 0
-		#                  Id:	5007320
-		#        log K source:	NIST46.3
-		#      Delta H source:	NIST46.3
-		#T and ionic strength:	 0.00 25.0
+          log_k 0.73
+          delta_h 1 kJ
+          -gamma 5.4 0
+                    #                  Id:        5007320
+                    #        log K source:        NIST46.3
+                    #      Delta H source:        NIST46.3
+                    #T and ionic strength:         0.00 25.0
 K+ + SO4-2 = KSO4-
-	log_k 0.85
-	delta_h 4.1 kJ
-	-gamma 5.4 0
-		#                  Id:	4107320
-		#        log K source:	NIST46.3
-		#      Delta H source:	NIST46.3
-		#T and ionic strength:	 0.00 25.0
+          log_k 0.85
+          delta_h 4.1 kJ
+          -gamma 5.4 0
+                    #                  Id:        4107320
+                    #        log K source:        NIST46.3
+                    #      Delta H source:        NIST46.3
+                    #T and ionic strength:         0.00 25.0
 HSe- + H+ = H2Se
-	log_k 3.89
-	delta_h 3.3 kJ
-	-gamma 0 0
-		#                  Id:	3307600
-		#        log K source:	NIST46.3
-		#      Delta H source:	NIST2.1.1
-		#T and ionic strength:	 0.00 25.0
+          log_k 3.89
+          delta_h 3.3 kJ
+          -gamma 0 0
+                    #                  Id:        3307600
+                    #        log K source:        NIST46.3
+                    #      Delta H source:        NIST2.1.1
+                    #T and ionic strength:         0.00 25.0
 2 Ag+ + HSe- = Ag2Se + H+
-	log_k 34.911
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	207600
-		#        log K source:	NIST46.3
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	 1.00 25.0
+          log_k 34.911
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        207600
+                    #        log K source:        NIST46.3
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:         1.00 25.0
 Ag+ + H2O + 2 HSe- = AgOH(Se)2-4 + 3 H+
-	log_k -20.509
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	207601
-		#        log K source:	NIST46.3
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	 1.00 25.0
+          log_k -20.509
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        207601
+                    #        log K source:        NIST46.3
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:         1.00 25.0
 Mn+2 + HSe- = MnSe + H+
-	log_k -5.385
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	4707600
-		#        log K source:	NIST46.3
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	 1.00 25.0
+          log_k -5.385
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        4707600
+                    #        log K source:        NIST46.3
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:         1.00 25.0
 HSeO3- = SeO3-2 + H+
-	log_k -8.4
-	delta_h 5.02 kJ
-	-gamma 0 0
-		#                  Id:	3307611
-		#        log K source:	NIST46.3
-		#      Delta H source:	NIST46.3
-		#T and ionic strength:	 0.00 25.0
+          log_k -8.4
+          delta_h 5.02 kJ
+          -gamma 0 0
+                    #                  Id:        3307611
+                    #        log K source:        NIST46.3
+                    #      Delta H source:        NIST46.3
+                    #T and ionic strength:         0.00 25.0
 HSeO3- + H+ = H2SeO3
-	log_k 2.63
-	delta_h 6.2 kJ
-	-gamma 0 0
-		#                  Id:	3307610
-		#        log K source:	NIST46.3
-		#      Delta H source:	NIST46.3
-		#T and ionic strength:	 0.00 25.0
+          log_k 2.63
+          delta_h 6.2 kJ
+          -gamma 0 0
+                    #                  Id:        3307610
+                    #        log K source:        NIST46.3
+                    #      Delta H source:        NIST46.3
+                    #T and ionic strength:         0.00 25.0
 Cd+2 + 2 HSeO3- = Cd(SeO3)2-2 + 2 H+
-	log_k -10.884
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	1607610
-		#        log K source:	NIST46.4
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	 1.00 25.0
+          log_k -10.884
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        1607610
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:         1.00 25.0
 Ag+ + HSeO3- = AgSeO3- + H+
-	log_k -5.592
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	207610
-		#        log K source:	NIST46.3
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	 1.00 25.0
+          log_k -5.592
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        207610
+                    #        log K source:        NIST46.3
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:         1.00 25.0
 Ag+ + 2 HSeO3- = Ag(SeO3)2-3 + 2 H+
-	log_k -13.04
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	207611
-		#        log K source:	NIST46.3
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	 1.00 25.0
+          log_k -13.04
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        207611
+                    #        log K source:        NIST46.3
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:         1.00 25.0
 Fe+3 + HSeO3- = FeHSeO3+2
-	log_k 3.422
-	delta_h 25 kJ
-	-gamma 0 0
-		#                  Id:	2817610
-		#        log K source:	NIST46.3
-		#      Delta H source:	NIST46.3
-		#T and ionic strength:	 1.00 25.0
+          log_k 3.422
+          delta_h 25 kJ
+          -gamma 0 0
+                    #                  Id:        2817610
+                    #        log K source:        NIST46.3
+                    #      Delta H source:        NIST46.3
+                    #T and ionic strength:         1.00 25.0
 SeO4-2 + H+ = HSeO4-
-	log_k 1.7
-	delta_h 23 kJ
-	-gamma 0 0
-		#                  Id:	3307620
-		#        log K source:	NIST46.4
-		#      Delta H source:	NIST46.4
-		#T and ionic strength:	 0.00 25.0
+          log_k 1.7
+          delta_h 23 kJ
+          -gamma 0 0
+                    #                  Id:        3307620
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        NIST46.4
+                    #T and ionic strength:         0.00 25.0
 Zn+2 + SeO4-2 = ZnSeO4
-	log_k 2.19
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	9507620
-		#        log K source:	NIST46.4
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	 0.00 25.0
+          log_k 2.19
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        9507620
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:         0.00 25.0
 Zn+2 + 2 SeO4-2 = Zn(SeO4)2-2
-	log_k 2.196
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	9507621
-		#        log K source:	NIST46.4
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	 1.00 25.0
+          log_k 2.196
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        9507621
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:         1.00 25.0
 Cd+2 + SeO4-2 = CdSeO4
-	log_k 2.27
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	1607620
-		#        log K source:	NIST46.4
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	 0.00 25.0
+          log_k 2.27
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        1607620
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:         0.00 25.0
 Ni+2 + SeO4-2 = NiSeO4
-	log_k 2.67
-	delta_h 14 kJ
-	-gamma 0 0
-		#                  Id:	5407620
-		#        log K source:	NIST46.4
-		#      Delta H source:	NIST46.4
-		#T and ionic strength:	 0.00 25.0
+          log_k 2.67
+          delta_h 14 kJ
+          -gamma 0 0
+                    #                  Id:        5407620
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        NIST46.4
+                    #T and ionic strength:         0.00 25.0
 Co+2 + SeO4-2 = CoSeO4
-	log_k 2.7
-	delta_h 12 kJ
-	-gamma 0 0
-		#                  Id:	2007621
-		#        log K source:	NIST46.4
-		#      Delta H source:	NIST46.4
-		#T and ionic strength:	 0.00 25.0
+          log_k 2.7
+          delta_h 12 kJ
+          -gamma 0 0
+                    #                  Id:        2007621
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        NIST46.4
+                    #T and ionic strength:         0.00 25.0
 Mn+2 + SeO4-2 = MnSeO4
-	log_k 2.43
-	delta_h 14 kJ
-	-gamma 0 0
-		#                  Id:	4707620
-		#        log K source:	NIST46.4
-		#      Delta H source:	NIST46.4
-		#T and ionic strength:	 0.00 25.0
+          log_k 2.43
+          delta_h 14 kJ
+          -gamma 0 0
+                    #                  Id:        4707620
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        NIST46.4
+                    #T and ionic strength:         0.00 25.0
 NH4+ = NH3 + H+
-	log_k -9.244
-	delta_h 52 kJ
-	-gamma 0 0
-		#                  Id:	3304900
-		#        log K source:	NIST46.3
-		#      Delta H source:	NIST46.3
-		#T and ionic strength:	 0.00 25.0
+          log_k -9.244
+          delta_h 52 kJ
+          -gamma 0 0
+                    #                  Id:        3304900
+                    #        log K source:        NIST46.3
+                    #      Delta H source:        NIST46.3
+                    #T and ionic strength:         0.00 25.0
 Ag+ + NH4+ = AgNH3+ + H+
-	log_k -5.934
-	delta_h -72 kJ
-	-gamma 0 0
-		#                  Id:	204901
-		#        log K source:	NIST46.4
-		#      Delta H source:	NIST46.4
-		#T and ionic strength:	 0.00 25.0
+          log_k -5.934
+          delta_h -72 kJ
+          -gamma 0 0
+                    #                  Id:        204901
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        NIST46.4
+                    #T and ionic strength:         0.00 25.0
 Ag+ + 2 NH4+ = Ag(NH3)2+ + 2 H+
-	log_k -11.268
-	delta_h -160 kJ
-	-gamma 0 0
-		#                  Id:	204902
-		#        log K source:	NIST46.4
-		#      Delta H source:	NIST46.4
-		#T and ionic strength:	 0.00 25.0
+          log_k -11.268
+          delta_h -160 kJ
+          -gamma 0 0
+                    #                  Id:        204902
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        NIST46.4
+                    #T and ionic strength:         0.00 25.0
 Hg(OH)2 + H+ + NH4+ = HgNH3+2 + 2 H2O
-	log_k 5.75
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	3614900
-		#        log K source:	NIST46.3
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	 2.00 22.0
+          log_k 5.75
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        3614900
+                    #        log K source:        NIST46.3
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:         2.00 22.0
 Hg(OH)2 + 2 NH4+ = Hg(NH3)2+2 + 2 H2O
-	log_k 5.506
-	delta_h -246.72 kJ
-	-gamma 0 0
-		#                  Id:	3614901
-		#        log K source:	NIST46.3
-		#      Delta H source:	NIST46.3
-		#T and ionic strength:	 1.00 25.0
+          log_k 5.506
+          delta_h -246.72 kJ
+          -gamma 0 0
+                    #                  Id:        3614901
+                    #        log K source:        NIST46.3
+                    #      Delta H source:        NIST46.3
+                    #T and ionic strength:         1.00 25.0
 Hg(OH)2 + 3 NH4+ = Hg(NH3)3+2 + 2 H2O + H+
-	log_k -3.138
-	delta_h -312.72 kJ
-	-gamma 0 0
-		#                  Id:	3614902
-		#        log K source:	NIST46.3
-		#      Delta H source:	NIST46.3
-		#T and ionic strength:	 2.00 25.0
+          log_k -3.138
+          delta_h -312.72 kJ
+          -gamma 0 0
+                    #                  Id:        3614902
+                    #        log K source:        NIST46.3
+                    #      Delta H source:        NIST46.3
+                    #T and ionic strength:         2.00 25.0
 Hg(OH)2 + 4 NH4+ = Hg(NH3)4+2 + 2 H2O + 2 H+
-	log_k -11.482
-	delta_h -379.72 kJ
-	-gamma 0 0
-		#                  Id:	3614903
-		#        log K source:	NIST46.3
-		#      Delta H source:	NIST46.3
-		#T and ionic strength:	 0.10 25.0
+          log_k -11.482
+          delta_h -379.72 kJ
+          -gamma 0 0
+                    #                  Id:        3614903
+                    #        log K source:        NIST46.3
+                    #      Delta H source:        NIST46.3
+                    #T and ionic strength:         0.10 25.0
 Cu+2 + NH4+ = CuNH3+2 + H+
-	log_k -5.234
-	delta_h -72 kJ
-	-gamma 0 0
-		#                  Id:	2314901
-		#        log K source:	NIST46.4
-		#      Delta H source:	NIST46.4
-		#T and ionic strength:	 0.00 25.0
+          log_k -5.234
+          delta_h -72 kJ
+          -gamma 0 0
+                    #                  Id:        2314901
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        NIST46.4
+                    #T and ionic strength:         0.00 25.0
 Ni+2 + NH4+ = NiNH3+2 + H+
-	log_k -6.514
-	delta_h -67 kJ
-	-gamma 0 0
-		#                  Id:	5404901
-		#        log K source:	NIST46.4
-		#      Delta H source:	NIST46.4
-		#T and ionic strength:	 0.10 25.0
+          log_k -6.514
+          delta_h -67 kJ
+          -gamma 0 0
+                    #                  Id:        5404901
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        NIST46.4
+                    #T and ionic strength:         0.10 25.0
 Ni+2 + 2 NH4+ = Ni(NH3)2+2 + 2 H+
-	log_k -13.598
-	delta_h -111.6 kJ
-	-gamma 0 0
-		#                  Id:	5404902
-		#        log K source:	NIST46.4
-		#      Delta H source:	NIST46.4
-		#T and ionic strength:	 0.10 25.0
+          log_k -13.598
+          delta_h -111.6 kJ
+          -gamma 0 0
+                    #                  Id:        5404902
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        NIST46.4
+                    #T and ionic strength:         0.10 25.0
 Co+2 + NH4+ = Co(NH3)+2 + H+
-	log_k -7.164
-	delta_h -65 kJ
-	-gamma 0 0
-		#                  Id:	2004900
-		#        log K source:	NIST46.4
-		#      Delta H source:	NIST46.4
-		#T and ionic strength:	 0.10 25.0
+          log_k -7.164
+          delta_h -65 kJ
+          -gamma 0 0
+                    #                  Id:        2004900
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        NIST46.4
+                    #T and ionic strength:         0.10 25.0
 Co+2 + 2 NH4+ = Co(NH3)2+2 + 2 H+
-	log_k -14.778
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	2004901
-		#        log K source:	NIST46.4
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	 2.00 25.0
+          log_k -14.778
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        2004901
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:         2.00 25.0
 Co+2 + 3 NH4+ = Co(NH3)3+2 + 3 H+
-	log_k -22.922
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	2004902
-		#        log K source:	NIST46.4
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	 2.00 25.0
+          log_k -22.922
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        2004902
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:         2.00 25.0
 Co+2 + 4 NH4+ = Co(NH3)4+2 + 4 H+
-	log_k -31.446
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	2004903
-		#        log K source:	NIST46.4
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	 2.00 30.0
+          log_k -31.446
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        2004903
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:         2.00 30.0
 Co+2 + 5 NH4+ = Co(NH3)5+2 + 5 H+
-	log_k -40.47
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	2004904
-		#        log K source:	NIST46.4
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	 2.00 30.0
+          log_k -40.47
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        2004904
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:         2.00 30.0
 Co+3 + 6 NH4+ + H2O = Co(NH3)6OH+2 + 7 H+
-	log_k -43.7148
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	2014901
-		#        log K source:	NIST2.1.1
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	
+          log_k -43.7148
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        2014901
+                    #        log K source:        NIST2.1.1
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:        
 Co+3 + 5 NH4+ + Cl- = Co(NH3)5Cl+2 + 5 H+
-	log_k -17.9584
-	delta_h 113.38 kJ
-	-gamma 0 0
-		#                  Id:	2014902
-		#        log K source:	NIST2.1.1
-		#      Delta H source:	NIST2.1.1
-		#T and ionic strength:	
+          log_k -17.9584
+          delta_h 113.38 kJ
+          -gamma 0 0
+                    #                  Id:        2014902
+                    #        log K source:        NIST2.1.1
+                    #      Delta H source:        NIST2.1.1
+                    #T and ionic strength:        
 Co+3 + 6 NH4+ + Cl- = Co(NH3)6Cl+2 + 6 H+
-	log_k -33.9179
-	delta_h 104.34 kJ
-	-gamma 0 0
-		#                  Id:	2014903
-		#        log K source:	NIST2.1.1
-		#      Delta H source:	NIST2.1.1
-		#T and ionic strength:	
+          log_k -33.9179
+          delta_h 104.34 kJ
+          -gamma 0 0
+                    #                  Id:        2014903
+                    #        log K source:        NIST2.1.1
+                    #      Delta H source:        NIST2.1.1
+                    #T and ionic strength:        
 Co+3 + 6 NH4+ + Br- = Co(NH3)6Br+2 + 6 H+
-	log_k -33.8884
-	delta_h 110.57 kJ
-	-gamma 0 0
-		#                  Id:	2014904
-		#        log K source:	NIST2.1.1
-		#      Delta H source:	NIST2.1.1
-		#T and ionic strength:	
+          log_k -33.8884
+          delta_h 110.57 kJ
+          -gamma 0 0
+                    #                  Id:        2014904
+                    #        log K source:        NIST2.1.1
+                    #      Delta H source:        NIST2.1.1
+                    #T and ionic strength:        
 Co+3 + 6 NH4+ + I- = Co(NH3)6I+2 + 6 H+
-	log_k -33.4808
-	delta_h 115.44 kJ
-	-gamma 0 0
-		#                  Id:	2014905
-		#        log K source:	NIST2.1.1
-		#      Delta H source:	NIST2.1.1
-		#T and ionic strength:	
+          log_k -33.4808
+          delta_h 115.44 kJ
+          -gamma 0 0
+                    #                  Id:        2014905
+                    #        log K source:        NIST2.1.1
+                    #      Delta H source:        NIST2.1.1
+                    #T and ionic strength:        
 Co+3 + 6 NH4+ + SO4-2 = Co(NH3)6SO4+ + 6 H+
-	log_k -28.9926
-	delta_h 124.5 kJ
-	-gamma 0 0
-		#                  Id:	2014906
-		#        log K source:	NIST2.1.1
-		#      Delta H source:	NIST2.1.1
-		#T and ionic strength:	
+          log_k -28.9926
+          delta_h 124.5 kJ
+          -gamma 0 0
+                    #                  Id:        2014906
+                    #        log K source:        NIST2.1.1
+                    #      Delta H source:        NIST2.1.1
+                    #T and ionic strength:        
 Cr(OH)2+ + 6 NH4+ = Cr(NH3)6+3 + 2 H2O + 4 H+
-	log_k -32.8952
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	2114900
-		#        log K source:	NIST46.3
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	 4.50 25.0
+          log_k -32.8952
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        2114900
+                    #        log K source:        NIST46.3
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:         4.50 25.0
 Cr(OH)2+ + 5 NH4+ = Cr(NH3)5OH+2 + 4 H+ + H2O
-	log_k -30.2759
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	2114901
-		#        log K source:	MTQ3.11
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	
+          log_k -30.2759
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        2114901
+                    #        log K source:        MTQ3.11
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:        
 Cr(OH)2+ + 6 NH4+ + Cl- = Cr(NH3)6Cl+2 + 2 H2O + 4 H+
-	log_k -31.7932
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	2114904
-		#        log K source:	MTQ3.11
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	
+          log_k -31.7932
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        2114904
+                    #        log K source:        MTQ3.11
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:        
 Cr(OH)2+ + 6 NH4+ + Br- = Cr(NH3)6Br+2 + 4 H+ + 2 H2O
-	log_k -31.887
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	2114905
-		#        log K source:	MTQ3.11
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	
+          log_k -31.887
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        2114905
+                    #        log K source:        MTQ3.11
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:        
 Cr(OH)2+ + 6 NH4+ + I- = Cr(NH3)6I+2 + 4 H+ + 2 H2O
-	log_k -32.008
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	2114906
-		#        log K source:	MTQ3.11
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	
+          log_k -32.008
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        2114906
+                    #        log K source:        MTQ3.11
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:        
 #Cr(OH)2+ + 4NH4+ = cis+ + 4H+
-#	log_k	-29.8574
-#	delta_h	0	kJ
-#	-gamma	0	0
-#		#                  Id:	4902113
-#		#        log K source:	MTQ3.11
-#		#      Delta H source:	MTQ3.11
-#		#T and ionic strength:	
+#         log_k     -29.8574
+#         delta_h   0         kJ
+#         -gamma    0         0
+#                   #                  Id:        4902113
+#                   #        log K source:        MTQ3.11
+#                   #      Delta H source:        MTQ3.11
+#                   #T and ionic strength:        
 #Cr(OH)2+ + 4NH4+ = trans+ + 4H+
-#	log_k	-30.5537
-#	delta_h	0	kJ
-#	-gamma	0	0
-#		#                  Id:	4902114
-#		#        log K source:	MTQ3.11
-#		#      Delta H source:	MTQ3.11
-#		#T and ionic strength:	
+#         log_k     -30.5537
+#         delta_h   0         kJ
+#         -gamma    0         0
+#                   #                  Id:        4902114
+#                   #        log K source:        MTQ3.11
+#                   #      Delta H source:        MTQ3.11
+#                   #T and ionic strength:        
 Ca+2 + NH4+ = CaNH3+2 + H+
-	log_k -9.144
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	1504901
-		#        log K source:	NIST46.4
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	 0.50 25.0
+          log_k -9.144
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        1504901
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:         0.50 25.0
 Ca+2 + 2 NH4+ = Ca(NH3)2+2 + 2 H+
-	log_k -18.788
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	1504902
-		#        log K source:	NIST46.4
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	 0.50 25.0
+          log_k -18.788
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        1504902
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:         0.50 25.0
 Sr+2 + NH4+ = SrNH3+2 + H+
-	log_k -9.344
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	8004901
-		#        log K source:	NIST46.4
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	 0.50 25.0
+          log_k -9.344
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        8004901
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:         0.50 25.0
 Ba+2 + NH4+ = BaNH3+2 + H+
-	log_k -9.444
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	1004901
-		#        log K source:	NIST46.4
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	 0.50 25.0
+          log_k -9.444
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        1004901
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:         0.50 25.0
 Tl+ + NO2- = TlNO2
-	log_k 0.83
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	8704910
-		#        log K source:	NIST46.3
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	 0.00 25.0
+          log_k 0.83
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        8704910
+                    #        log K source:        NIST46.3
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:         0.00 25.0
 Ag+ + NO2- = AgNO2
-	log_k 2.32
-	delta_h -29 kJ
-	-gamma 0 0
-		#                  Id:	204911
-		#        log K source:	NIST46.4
-		#      Delta H source:	NIST46.4
-		#T and ionic strength:	 0.00 25.0
+          log_k 2.32
+          delta_h -29 kJ
+          -gamma 0 0
+                    #                  Id:        204911
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        NIST46.4
+                    #T and ionic strength:         0.00 25.0
 Ag+ + 2 NO2- = Ag(NO2)2-
-	log_k 2.51
-	delta_h -46 kJ
-	-gamma 0 0
-		#                  Id:	204910
-		#        log K source:	NIST46.3
-		#      Delta H source:	NIST46.3
-		#T and ionic strength:	 0.00 25.0
+          log_k 2.51
+          delta_h -46 kJ
+          -gamma 0 0
+                    #                  Id:        204910
+                    #        log K source:        NIST46.3
+                    #      Delta H source:        NIST46.3
+                    #T and ionic strength:         0.00 25.0
 Cu+2 + NO2- = CuNO2+
-	log_k 2.02
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	2314911
-		#        log K source:	NIST46.4
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	 0.00 25.0
+          log_k 2.02
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        2314911
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:         0.00 25.0
 Cu+2 + 2 NO2- = Cu(NO2)2
-	log_k 3.03
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	2314912
-		#        log K source:	NIST46.4
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	 0.00 25.0
+          log_k 3.03
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        2314912
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:         0.00 25.0
 Co+2 + NO2- = CoNO2+
-	log_k 0.848
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	2004911
-		#        log K source:	NIST46.4
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	 1.00 25.0
+          log_k 0.848
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        2004911
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:         1.00 25.0
 Sn(OH)2 + 2 H+ + NO3- = SnNO3+ + 2 H2O
-	log_k 7.942
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	7904921
-		#        log K source:	NIST46.4
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	 1.00 25.0
+          log_k 7.942
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        7904921
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:         1.00 25.0
 Pb+2 + NO3- = PbNO3+
-	log_k 1.17
-	delta_h 2 kJ
-	-gamma 0 0
-		#                  Id:	6004920
-		#        log K source:	NIST46.3
-		#      Delta H source:	NIST46.3
-		#T and ionic strength:	 0.00 25.0
+          log_k 1.17
+          delta_h 2 kJ
+          -gamma 0 0
+                    #                  Id:        6004920
+                    #        log K source:        NIST46.3
+                    #      Delta H source:        NIST46.3
+                    #T and ionic strength:         0.00 25.0
 Pb+2 + 2 NO3- = Pb(NO3)2
-	log_k 1.4
-	delta_h -6.6 kJ
-	-gamma 0 0
-		#                  Id:	6004921
-		#        log K source:	NIST46.4
-		#      Delta H source:	NIST46.4
-		#T and ionic strength:	 0.00 25.0
+          log_k 1.4
+          delta_h -6.6 kJ
+          -gamma 0 0
+                    #                  Id:        6004921
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        NIST46.4
+                    #T and ionic strength:         0.00 25.0
 Tl+ + NO3- = TlNO3
-	log_k 0.33
-	delta_h -2 kJ
-	-gamma 0 0
-		#                  Id:	8704920
-		#        log K source:	NIST46.3
-		#      Delta H source:	NIST46.3
-		#T and ionic strength:	 0.00 25.0
+          log_k 0.33
+          delta_h -2 kJ
+          -gamma 0 0
+                    #                  Id:        8704920
+                    #        log K source:        NIST46.3
+                    #      Delta H source:        NIST46.3
+                    #T and ionic strength:         0.00 25.0
 Tl(OH)3 + NO3- + 3 H+ = TlNO3+2 + 3 H2O
-	log_k 7.0073
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	8714920
-		#        log K source:	MTQ3.11
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	
+          log_k 7.0073
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        8714920
+                    #        log K source:        MTQ3.11
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:        
 Cd+2 + NO3- = CdNO3+
-	log_k 0.5
-	delta_h -21 kJ
-	-gamma 0 0
-		#                  Id:	1604920
-		#        log K source:	NIST46.3
-		#      Delta H source:	NIST46.3
-		#T and ionic strength:	 0.00 25.0
+          log_k 0.5
+          delta_h -21 kJ
+          -gamma 0 0
+                    #                  Id:        1604920
+                    #        log K source:        NIST46.3
+                    #      Delta H source:        NIST46.3
+                    #T and ionic strength:         0.00 25.0
 Cd+2 + 2 NO3- = Cd(NO3)2
-	log_k 0.2
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	1604921
-		#        log K source:	NIST46.4
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	 0.00 25.0
+          log_k 0.2
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        1604921
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:         0.00 25.0
 Hg(OH)2 + 2 H+ + NO3- = HgNO3+ + 2 H2O
-	log_k 5.7613
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	3614920
-		#        log K source:	NIST46.3
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	 3.00 25.0
+          log_k 5.7613
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        3614920
+                    #        log K source:        NIST46.3
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:         3.00 25.0
 Hg(OH)2 + 2 H+ + 2 NO3- = Hg(NO3)2 + 2 H2O
-	log_k 5.38
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	3614921
-		#        log K source:	NIST46.3
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	 3.00 25.0
+          log_k 5.38
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        3614921
+                    #        log K source:        NIST46.3
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:         3.00 25.0
 Cu+2 + NO3- = CuNO3+
-	log_k 0.5
-	delta_h -4.1 kJ
-	-gamma 0 0
-		#                  Id:	2314921
-		#        log K source:	NIST46.4
-		#      Delta H source:	NIST46.4
-		#T and ionic strength:	 0.00 25.0
+          log_k 0.5
+          delta_h -4.1 kJ
+          -gamma 0 0
+                    #                  Id:        2314921
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        NIST46.4
+                    #T and ionic strength:         0.00 25.0
 Cu+2 + 2 NO3- = Cu(NO3)2
-	log_k -0.4
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	2314922
-		#        log K source:	NIST46.4
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	 0.00 25.0
+          log_k -0.4
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        2314922
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:         0.00 25.0
 Zn+2 + NO3- = ZnNO3+
-	log_k 0.4
-	delta_h -4.6 kJ
-	-gamma 0 0
-		#                  Id:	9504921
-		#        log K source:	NIST46.4
-		#      Delta H source:	NIST46.4
-		#T and ionic strength:	 0.00 25.0
+          log_k 0.4
+          delta_h -4.6 kJ
+          -gamma 0 0
+                    #                  Id:        9504921
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        NIST46.4
+                    #T and ionic strength:         0.00 25.0
 Zn+2 + 2 NO3- = Zn(NO3)2
-	log_k -0.3
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	9504922
-		#        log K source:	NIST46.4
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	 0.00 25.0
+          log_k -0.3
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        9504922
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:         0.00 25.0
 Ag+ + NO3- = AgNO3
-	log_k -0.1
-	delta_h 22.6 kJ
-	-gamma 0 0
-		#                  Id:	204920
-		#        log K source:	NIST46.3
-		#      Delta H source:	NIST46.3
-		#T and ionic strength:	 0.00 25.0
+          log_k -0.1
+          delta_h 22.6 kJ
+          -gamma 0 0
+                    #                  Id:        204920
+                    #        log K source:        NIST46.3
+                    #      Delta H source:        NIST46.3
+                    #T and ionic strength:         0.00 25.0
 Ni+2 + NO3- = NiNO3+
-	log_k 0.4
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	5404921
-		#        log K source:	NIST46.4
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	 0.00 25.0
+          log_k 0.4
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        5404921
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:         0.00 25.0
 Co+2 + NO3- = CoNO3+
-	log_k 0.2
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	2004921
-		#        log K source:	NIST46.4
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	 0.00 25.0
+          log_k 0.2
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        2004921
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:         0.00 25.0
 Co+2 + 2 NO3- = Co(NO3)2
-	log_k 0.5085
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	2004922
-		#        log K source:	NIST46.4
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	 0.50 25.0
+          log_k 0.5085
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        2004922
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:         0.50 25.0
 Fe+3 + NO3- = FeNO3+2
-	log_k 1
-	delta_h -37 kJ
-	-gamma 0 0
-		#                  Id:	2814921
-		#        log K source:	NIST46.4
-		#      Delta H source:	NIST46.4
-		#T and ionic strength:	 0.00 25.0
+          log_k 1
+          delta_h -37 kJ
+          -gamma 0 0
+                    #                  Id:        2814921
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        NIST46.4
+                    #T and ionic strength:         0.00 25.0
 Mn+2 + NO3- = MnNO3+
-	log_k 0.2
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	4704921
-		#        log K source:	NIST46.4
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	 0.00 25.0
+          log_k 0.2
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        4704921
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:         0.00 25.0
 Mn+2 + 2 NO3- = Mn(NO3)2
-	log_k 0.6
-	delta_h -1.6569 kJ
-	-gamma 0 0
-		#                  Id:	4704920
-		#        log K source:	NIST46.3
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	 0.00 25.0
+          log_k 0.6
+          delta_h -1.6569 kJ
+          -gamma 0 0
+                    #                  Id:        4704920
+                    #        log K source:        NIST46.3
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:         0.00 25.0
 Cr(OH)2+ + NO3- + 2 H+ = CrNO3+2 + 2 H2O
-	log_k 8.2094
-	delta_h -65.4378 kJ
-	-gamma 0 0
-		#                  Id:	2114920
-		#        log K source:	MTQ3.11
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	
+          log_k 8.2094
+          delta_h -65.4378 kJ
+          -gamma 0 0
+                    #                  Id:        2114920
+                    #        log K source:        MTQ3.11
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:        
 UO2+2 + NO3- = UO2NO3+
-	log_k 0.3
-	delta_h -12 kJ
-	-gamma 0 0
-		#                  Id:	8934921
-		#        log K source:	NIST46.4
-		#      Delta H source:	NIST46.4
-		#T and ionic strength:	 0.00 25.0
+          log_k 0.3
+          delta_h -12 kJ
+          -gamma 0 0
+                    #                  Id:        8934921
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        NIST46.4
+                    #T and ionic strength:         0.00 25.0
 VO2+ + NO3- = VO2NO3
-	log_k -0.296
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	9034920
-		#        log K source:	NIST46.3
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	 1.00 20.0
+          log_k -0.296
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        9034920
+                    #        log K source:        NIST46.3
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:         1.00 20.0
 Ca+2 + NO3- = CaNO3+
-	log_k 0.5
-	delta_h -5.4 kJ
-	-gamma 0 0
-		#                  Id:	1504921
-		#        log K source:	NIST46.4
-		#      Delta H source:	NIST46.4
-		#T and ionic strength:	 0.00 25.0
+          log_k 0.5
+          delta_h -5.4 kJ
+          -gamma 0 0
+                    #                  Id:        1504921
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        NIST46.4
+                    #T and ionic strength:         0.00 25.0
 Sr+2 + NO3- = SrNO3+
-	log_k 0.6
-	delta_h -10 kJ
-	-gamma 0 0
-		#                  Id:	8004921
-		#        log K source:	NIST46.4
-		#      Delta H source:	NIST46.4
-		#T and ionic strength:	 0.00 25.0
+          log_k 0.6
+          delta_h -10 kJ
+          -gamma 0 0
+                    #                  Id:        8004921
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        NIST46.4
+                    #T and ionic strength:         0.00 25.0
 Ba+2 + NO3- = BaNO3+
-	log_k 0.7
-	delta_h -13 kJ
-	-gamma 0 0
-		#                  Id:	1004921
-		#        log K source:	NIST46.4
-		#      Delta H source:	NIST46.4
-		#T and ionic strength:	 0.00 25.0
+          log_k 0.7
+          delta_h -13 kJ
+          -gamma 0 0
+                    #                  Id:        1004921
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        NIST46.4
+                    #T and ionic strength:         0.00 25.0
 H+ + Cyanide- = HCyanide
-	log_k 9.21
-	delta_h -43.63 kJ
-	-gamma 0 0
-		#                  Id:	3301431
-		#        log K source:	NIST46.4
-		#      Delta H source:	NIST46.4
-		#T and ionic strength:	 0.00 25.0
+          log_k 9.21
+          delta_h -43.63 kJ
+          -gamma 0 0
+                    #                  Id:        3301431
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        NIST46.4
+                    #T and ionic strength:         0.00 25.0
 Cd+2 + Cyanide- = CdCyanide+
-	log_k 6.01
-	delta_h -30 kJ
-	-gamma 0 0
-		#                  Id:	1601431
-		#        log K source:	NIST46.4
-		#      Delta H source:	NIST46.4
-		#T and ionic strength:	 0.00 25.0
+          log_k 6.01
+          delta_h -30 kJ
+          -gamma 0 0
+                    #                  Id:        1601431
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        NIST46.4
+                    #T and ionic strength:         0.00 25.0
 Cd+2 + 2 Cyanide- = Cd(Cyanide)2
-	log_k 11.12
-	delta_h -54.3 kJ
-	-gamma 0 0
-		#                  Id:	1601432
-		#        log K source:	NIST46.4
-		#      Delta H source:	NIST46.4
-		#T and ionic strength:	 0.00 25.0
+          log_k 11.12
+          delta_h -54.3 kJ
+          -gamma 0 0
+                    #                  Id:        1601432
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        NIST46.4
+                    #T and ionic strength:         0.00 25.0
 Cd+2 + 3 Cyanide- = Cd(Cyanide)3-
-	log_k 15.65
-	delta_h -90.3 kJ
-	-gamma 0 0
-		#                  Id:	1601433
-		#        log K source:	NIST46.4
-		#      Delta H source:	NIST46.4
-		#T and ionic strength:	 0.00 25.0
+          log_k 15.65
+          delta_h -90.3 kJ
+          -gamma 0 0
+                    #                  Id:        1601433
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        NIST46.4
+                    #T and ionic strength:         0.00 25.0
 Cd+2 + 4 Cyanide- = Cd(Cyanide)4-2
-	log_k 17.92
-	delta_h -112 kJ
-	-gamma 0 0
-		#                  Id:	1601434
-		#        log K source:	NIST46.4
-		#      Delta H source:	NIST46.4
-		#T and ionic strength:	 0.00 25.0
+          log_k 17.92
+          delta_h -112 kJ
+          -gamma 0 0
+                    #                  Id:        1601434
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        NIST46.4
+                    #T and ionic strength:         0.00 25.0
 Hg(OH)2 + 2 H+ + Cyanide- = HgCyanide+ + 2 H2O
-	log_k 23.194
-	delta_h -136.72 kJ
-	-gamma 0 0
-		#                  Id:	3611431
-		#        log K source:	NIST46.4
-		#      Delta H source:	NIST46.4
-		#T and ionic strength:	 0.00 25.0
+          log_k 23.194
+          delta_h -136.72 kJ
+          -gamma 0 0
+                    #                  Id:        3611431
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        NIST46.4
+                    #T and ionic strength:         0.00 25.0
 Hg(OH)2 + 2 H+ + 2 Cyanide- = Hg(Cyanide)2 + 2 H2O
-	log_k 38.944
-	delta_h 154.28 kJ
-	-gamma 0 0
-		#                  Id:	3611432
-		#        log K source:	NIST46.4
-		#      Delta H source:	NIST46.4
-		#T and ionic strength:	 0.00 25.0
+          log_k 38.944
+          delta_h 154.28 kJ
+          -gamma 0 0
+                    #                  Id:        3611432
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        NIST46.4
+                    #T and ionic strength:         0.00 25.0
 Hg(OH)2 + 2 H+ + 3 Cyanide- = Hg(Cyanide)3- + 2 H2O
-	log_k 42.504
-	delta_h -262.72 kJ
-	-gamma 0 0
-		#                  Id:	3611433
-		#        log K source:	NIST46.4
-		#      Delta H source:	NIST46.4
-		#T and ionic strength:	 0.00 25.0
+          log_k 42.504
+          delta_h -262.72 kJ
+          -gamma 0 0
+                    #                  Id:        3611433
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        NIST46.4
+                    #T and ionic strength:         0.00 25.0
 Hg(OH)2 + 2 H+ + 4 Cyanide- = Hg(Cyanide)4-2 + 2 H2O
-	log_k 45.164
-	delta_h -288.72 kJ
-	-gamma 0 0
-		#                  Id:	3611434
-		#        log K source:	NIST46.4
-		#      Delta H source:	NIST46.4
-		#T and ionic strength:	 0.00 25.0
+          log_k 45.164
+          delta_h -288.72 kJ
+          -gamma 0 0
+                    #                  Id:        3611434
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        NIST46.4
+                    #T and ionic strength:         0.00 25.0
 Cu+ + 2 Cyanide- = Cu(Cyanide)2-
-	log_k 21.9145
-	delta_h -121 kJ
-	-gamma 0 0
-		#                  Id:	2301432
-		#        log K source:	NIST46.4
-		#      Delta H source:	NIST46.4
-		#T and ionic strength:	 0.10 25.0
+          log_k 21.9145
+          delta_h -121 kJ
+          -gamma 0 0
+                    #                  Id:        2301432
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        NIST46.4
+                    #T and ionic strength:         0.10 25.0
 Cu+ + 3 Cyanide- = Cu(Cyanide)3-2
-	log_k 27.2145
-	delta_h -167.4 kJ
-	-gamma 0 0
-		#                  Id:	2301433
-		#        log K source:	NIST46.4
-		#      Delta H source:	NIST46.4
-		#T and ionic strength:	 0.00 25.0
+          log_k 27.2145
+          delta_h -167.4 kJ
+          -gamma 0 0
+                    #                  Id:        2301433
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        NIST46.4
+                    #T and ionic strength:         0.00 25.0
 Cu+ + 4 Cyanide- = Cu(Cyanide)4-3
-	log_k 28.7145
-	delta_h -214.2 kJ
-	-gamma 0 0
-		#                  Id:	2301431
-		#        log K source:	NIST46.4
-		#      Delta H source:	NIST46.4
-		#T and ionic strength:	 0.00 25.0
+          log_k 28.7145
+          delta_h -214.2 kJ
+          -gamma 0 0
+                    #                  Id:        2301431
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        NIST46.4
+                    #T and ionic strength:         0.00 25.0
 Ag+ + 2 Cyanide- = Ag(Cyanide)2-
-	log_k 20.48
-	delta_h -137 kJ
-	-gamma 0 0
-		#                  Id:	201432
-		#        log K source:	NIST46.4
-		#      Delta H source:	NIST46.4
-		#T and ionic strength:	 0.00 25.0
+          log_k 20.48
+          delta_h -137 kJ
+          -gamma 0 0
+                    #                  Id:        201432
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        NIST46.4
+                    #T and ionic strength:         0.00 25.0
 Ag+ + 3 Cyanide- = Ag(Cyanide)3-2
-	log_k 21.7
-	delta_h -140 kJ
-	-gamma 0 0
-		#                  Id:	201433
-		#        log K source:	NIST46.4
-		#      Delta H source:	NIST46.4
-		#T and ionic strength:	 0.00 25.0
+          log_k 21.7
+          delta_h -140 kJ
+          -gamma 0 0
+                    #                  Id:        201433
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        NIST46.4
+                    #T and ionic strength:         0.00 25.0
 Ag+ + H2O + Cyanide- = Ag(Cyanide)OH- + H+
-	log_k -0.777
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	201431
-		#        log K source:	NIST46.4
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	 0.00 25.0
+          log_k -0.777
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        201431
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:         0.00 25.0
 Ni+2 + 4 Cyanide- = Ni(Cyanide)4-2
-	log_k 30.2
-	delta_h -180 kJ
-	-gamma 0 0
-		#                  Id:	5401431
-		#        log K source:	NIST46.4
-		#      Delta H source:	NIST46.4
-		#T and ionic strength:	 0.00 25.0
+          log_k 30.2
+          delta_h -180 kJ
+          -gamma 0 0
+                    #                  Id:        5401431
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        NIST46.4
+                    #T and ionic strength:         0.00 25.0
 Ni+2 + 4 Cyanide- + H+ = NiH(Cyanide)4-
-	log_k 36.0289
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	5401432
-		#        log K source:	NIST46.4
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	 0.10 25.0
+          log_k 36.0289
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        5401432
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:         0.10 25.0
 Ni+2 + 4 Cyanide- + 2 H+ = NiH2Cyanide4
-	log_k 40.7434
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	5401433
-		#        log K source:	NIST46.4
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	 0.10 25.0
+          log_k 40.7434
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        5401433
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:         0.10 25.0
 Ni+2 + 4 Cyanide- + 3 H+ = NiH3(Cyanide)4+
-	log_k 43.3434
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	5401434
-		#        log K source:	NIST46.4
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	 0.10 25.0
+          log_k 43.3434
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        5401434
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:         0.10 25.0
 Co+2 + 3 Cyanide- = Co(Cyanide)3-
-	log_k 14.312
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	2001431
-		#        log K source:	NIST46.4
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	 1.00 25.0
+          log_k 14.312
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        2001431
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:         1.00 25.0
 Co+2 + 5 Cyanide- = Co(Cyanide)5-3
-	log_k 23
-	delta_h -257 kJ
-	-gamma 0 0
-		#                  Id:	2001432
-		#        log K source:	NIST46.4
-		#      Delta H source:	NIST46.4
-		#T and ionic strength:	 1.00 25.0
+          log_k 23
+          delta_h -257 kJ
+          -gamma 0 0
+                    #                  Id:        2001432
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        NIST46.4
+                    #T and ionic strength:         1.00 25.0
 Fe+2 + 6 Cyanide- = Fe(Cyanide)6-4
-	log_k 35.4
-	delta_h -358 kJ
-	-gamma 0 0
-		#                  Id:	2801431
-		#        log K source:	NIST46.4
-		#      Delta H source:	NIST46.4
-		#T and ionic strength:	 0.00 25.0
+          log_k 35.4
+          delta_h -358 kJ
+          -gamma 0 0
+                    #                  Id:        2801431
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        NIST46.4
+                    #T and ionic strength:         0.00 25.0
 H+ + Fe+2 + 6 Cyanide- = HFe(Cyanide)6-3
-	log_k 39.71
-	delta_h -356 kJ
-	-gamma 0 0
-		#                  Id:	2801432
-		#        log K source:	NIST46.4
-		#      Delta H source:	NIST46.4
-		#T and ionic strength:	 0.00 25.0
+          log_k 39.71
+          delta_h -356 kJ
+          -gamma 0 0
+                    #                  Id:        2801432
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        NIST46.4
+                    #T and ionic strength:         0.00 25.0
 2 H+ + Fe+2 + 6 Cyanide- = H2Fe(Cyanide)6-2
-	log_k 42.11
-	delta_h -352 kJ
-	-gamma 0 0
-		#                  Id:	2801433
-		#        log K source:	NIST46.4
-		#      Delta H source:	NIST46.4
-		#T and ionic strength:	 0.00 25.0
+          log_k 42.11
+          delta_h -352 kJ
+          -gamma 0 0
+                    #                  Id:        2801433
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        NIST46.4
+                    #T and ionic strength:         0.00 25.0
 Fe+3 + 6 Cyanide- = Fe(Cyanide)6-3
-	log_k 43.6
-	delta_h -293 kJ
-	-gamma 0 0
-		#                  Id:	2811431
-		#        log K source:	NIST46.4
-		#      Delta H source:	NIST46.4
-		#T and ionic strength:	 0.00 25.0
+          log_k 43.6
+          delta_h -293 kJ
+          -gamma 0 0
+                    #                  Id:        2811431
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        NIST46.4
+                    #T and ionic strength:         0.00 25.0
 2 Fe+3 + 6 Cyanide- = Fe2(Cyanide)6
-	log_k 47.6355
-	delta_h -218 kJ
-	-gamma 0 0
-		#                  Id:	2811432
-		#        log K source:	NIST46.4
-		#      Delta H source:	NIST46.4
-		#T and ionic strength:	 0.50 25.0
+          log_k 47.6355
+          delta_h -218 kJ
+          -gamma 0 0
+                    #                  Id:        2811432
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        NIST46.4
+                    #T and ionic strength:         0.50 25.0
 Sn(OH)2 + Fe+3 + 6 Cyanide- + 2 H+ = SnFe(Cyanide)6- + 2 H2O
-	log_k 53.54
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	7901431
-		#        log K source:	Ba1987
-		#      Delta H source:	
-		#T and ionic strength:	 0.00 25.0
+          log_k 53.54
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        7901431
+                    #        log K source:        Ba1987
+                    #      Delta H source:        
+                    #T and ionic strength:         0.00 25.0
 NH4+ + Fe+2 + 6 Cyanide- = NH4Fe(Cyanide)6-3
-	log_k 37.7
-	delta_h -354 kJ
-	-gamma 0 0
-		#                  Id:	4901431
-		#        log K source:	NIST46.4
-		#      Delta H source:	NIST46.4
-		#T and ionic strength:	 0.00 25.0
+          log_k 37.7
+          delta_h -354 kJ
+          -gamma 0 0
+                    #                  Id:        4901431
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        NIST46.4
+                    #T and ionic strength:         0.00 25.0
 Tl+ + Fe+2 + 6 Cyanide- = TlFe(Cyanide)6-3
-	log_k 38.4
-	delta_h -365.5 kJ
-	-gamma 0 0
-		#                  Id:	8701432
-		#        log K source:	NIST46.4
-		#      Delta H source:	NIST46.4
-		#T and ionic strength:	 0.00 25.0
+          log_k 38.4
+          delta_h -365.5 kJ
+          -gamma 0 0
+                    #                  Id:        8701432
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        NIST46.4
+                    #T and ionic strength:         0.00 25.0
 Mg+2 + Fe+3 + 6 Cyanide- = MgFe(Cyanide)6-
-	log_k 46.39
-	delta_h -290 kJ
-	-gamma 0 0
-		#                  Id:	4601431
-		#        log K source:	NIST46.4
-		#      Delta H source:	NIST46.4
-		#T and ionic strength:	 0.00 25.0
+          log_k 46.39
+          delta_h -290 kJ
+          -gamma 0 0
+                    #                  Id:        4601431
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        NIST46.4
+                    #T and ionic strength:         0.00 25.0
 Mg+2 + Fe+2 + 6 Cyanide- = MgFe(Cyanide)6-2
-	log_k 39.21
-	delta_h -346 kJ
-	-gamma 0 0
-		#                  Id:	4601432
-		#        log K source:	NIST46.4
-		#      Delta H source:	NIST46.4
-		#T and ionic strength:	 0.00 25.0
+          log_k 39.21
+          delta_h -346 kJ
+          -gamma 0 0
+                    #                  Id:        4601432
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        NIST46.4
+                    #T and ionic strength:         0.00 25.0
 Ca+2 + Fe+3 + 6 Cyanide- = CaFe(Cyanide)6-
-	log_k 46.43
-	delta_h -291 kJ
-	-gamma 0 0
-		#                  Id:	1501431
-		#        log K source:	NIST46.4
-		#      Delta H source:	NIST46.4
-		#T and ionic strength:	 0.00 25.0
+          log_k 46.43
+          delta_h -291 kJ
+          -gamma 0 0
+                    #                  Id:        1501431
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        NIST46.4
+                    #T and ionic strength:         0.00 25.0
 Ca+2 + Fe+2 + 6 Cyanide- = CaFe(Cyanide)6-2
-	log_k 39.1
-	delta_h -347 kJ
-	-gamma 0 0
-		#                  Id:	1501432
-		#        log K source:	NIST46.4
-		#      Delta H source:	NIST46.4
-		#T and ionic strength:	 0.00 25.0
+          log_k 39.1
+          delta_h -347 kJ
+          -gamma 0 0
+                    #                  Id:        1501432
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        NIST46.4
+                    #T and ionic strength:         0.00 25.0
 2 Ca+2 + Fe+2 + 6 Cyanide- = Ca2Fe(Cyanide)6
-	log_k 40.6
-	delta_h -350.201 kJ
-	-gamma 0 0
-		#                  Id:	1501433
-		#        log K source:	NIST46.4
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	 0.00 25.0
+          log_k 40.6
+          delta_h -350.201 kJ
+          -gamma 0 0
+                    #                  Id:        1501433
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:         0.00 25.0
 Sr+2 + Fe+3 + 6 Cyanide- = SrFe(Cyanide)6-
-	log_k 46.45
-	delta_h -292 kJ
-	-gamma 0 0
-		#                  Id:	8001431
-		#        log K source:	NIST46.4
-		#      Delta H source:	NIST46.4
-		#T and ionic strength:	 0.00 25.0
+          log_k 46.45
+          delta_h -292 kJ
+          -gamma 0 0
+                    #                  Id:        8001431
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        NIST46.4
+                    #T and ionic strength:         0.00 25.0
 Sr+2 + Fe+2 + 6 Cyanide- = SrFe(Cyanide)6-2
-	log_k 39.1
-	delta_h -350 kJ
-	-gamma 0 0
-		#                  Id:	8001432
-		#        log K source:	NIST46.4
-		#      Delta H source:	NIST46.4
-		#T and ionic strength:	 0.00 25.0
+          log_k 39.1
+          delta_h -350 kJ
+          -gamma 0 0
+                    #                  Id:        8001432
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        NIST46.4
+                    #T and ionic strength:         0.00 25.0
 Ba+2 + Fe+2 + 6 Cyanide- = BaFe(Cyanide)6-2
-	log_k 39.19
-	delta_h -342 kJ
-	-gamma 0 0
-		#                  Id:	1001430
-		#        log K source:	NIST46.4
-		#      Delta H source:	NIST46.4
-		#T and ionic strength:	 0.00 25.0
+          log_k 39.19
+          delta_h -342 kJ
+          -gamma 0 0
+                    #                  Id:        1001430
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        NIST46.4
+                    #T and ionic strength:         0.00 25.0
 Ba+2 + Fe+3 + 6 Cyanide- = BaFe(Cyanide)6-
-	log_k 46.48
-	delta_h -292 kJ
-	-gamma 0 0
-		#                  Id:	1001431
-		#        log K source:	NIST46.4
-		#      Delta H source:	NIST46.4
-		#T and ionic strength:	 0.00 25.0
+          log_k 46.48
+          delta_h -292 kJ
+          -gamma 0 0
+                    #                  Id:        1001431
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        NIST46.4
+                    #T and ionic strength:         0.00 25.0
 Na+ + Fe+2 + 6 Cyanide- = NaFe(Cyanide)6-3
-	log_k 37.6
-	delta_h -354 kJ
-	-gamma 0 0
-		#                  Id:	5001431
-		#        log K source:	NIST46.4
-		#      Delta H source:	NIST46.4
-		#T and ionic strength:	 0.00 25.0
+          log_k 37.6
+          delta_h -354 kJ
+          -gamma 0 0
+                    #                  Id:        5001431
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        NIST46.4
+                    #T and ionic strength:         0.00 25.0
 K+ + Fe+2 + 6 Cyanide- = KFe(Cyanide)6-3
-	log_k 37.75
-	delta_h -353.9 kJ
-	-gamma 0 0
-		#                  Id:	4101433
-		#        log K source:	NIST46.4
-		#      Delta H source:	NIST46.4
-		#T and ionic strength:	 0.00 25.0
+          log_k 37.75
+          delta_h -353.9 kJ
+          -gamma 0 0
+                    #                  Id:        4101433
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        NIST46.4
+                    #T and ionic strength:         0.00 25.0
 K+ + Fe+3 + 6 Cyanide- = KFe(Cyanide)6-2
-	log_k 45.04
-	delta_h -291 kJ
-	-gamma 0 0
-		#                  Id:	4101430
-		#        log K source:	NIST46.4
-		#      Delta H source:	NIST46.4
-		#T and ionic strength:	 0.00 25.0
+          log_k 45.04
+          delta_h -291 kJ
+          -gamma 0 0
+                    #                  Id:        4101430
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        NIST46.4
+                    #T and ionic strength:         0.00 25.0
 H+ + PO4-3 = HPO4-2
-	log_k 12.375
-	delta_h -15 kJ
-	-gamma 5 0
-		#                  Id:	3305800
-		#        log K source:	NIST46.3
-		#      Delta H source:	NIST46.3
-		#T and ionic strength:	 0.00 25.0
+          log_k 12.375
+          delta_h -15 kJ
+          -gamma 5 0
+                    #                  Id:        3305800
+                    #        log K source:        NIST46.3
+                    #      Delta H source:        NIST46.3
+                    #T and ionic strength:         0.00 25.0
 2 H+ + PO4-3 = H2PO4-
-	log_k 19.573
-	delta_h -18 kJ
-	-gamma 5.4 0
-		#                  Id:	3305801
-		#        log K source:	NIST46.3
-		#      Delta H source:	NIST46.3
-		#T and ionic strength:	 0.00 25.0
+          log_k 19.573
+          delta_h -18 kJ
+          -gamma 5.4 0
+                    #                  Id:        3305801
+                    #        log K source:        NIST46.3
+                    #      Delta H source:        NIST46.3
+                    #T and ionic strength:         0.00 25.0
 3 H+ + PO4-3 = H3PO4
-	log_k 21.721
-	delta_h -10.1 kJ
-	-gamma 0 0
-		#                  Id:	3305802
-		#        log K source:	NIST46.3
-		#      Delta H source:	NIST46.3
-		#T and ionic strength:	 0.00 25.0
+          log_k 21.721
+          delta_h -10.1 kJ
+          -gamma 0 0
+                    #                  Id:        3305802
+                    #        log K source:        NIST46.3
+                    #      Delta H source:        NIST46.3
+                    #T and ionic strength:         0.00 25.0
 Co+2 + H+ + PO4-3 = CoHPO4
-	log_k 15.4128
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	2005800
-		#        log K source:	NIST46.4
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	 0.10 25.0
+          log_k 15.4128
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        2005800
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:         0.10 25.0
 Fe+2 + 2 H+ + PO4-3 = FeH2PO4+
-	log_k 22.273
-	delta_h 0 kJ
-	-gamma 5.4 0
-		#                  Id:	2805800
-		#        log K source:	NIST46.3
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	 0.00 25.0
+          log_k 22.273
+          delta_h 0 kJ
+          -gamma 5.4 0
+                    #                  Id:        2805800
+                    #        log K source:        NIST46.3
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:         0.00 25.0
 Fe+2 + H+ + PO4-3 = FeHPO4
-	log_k 15.975
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	2805801
-		#        log K source:	NIST46.3
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	 0.00 25.0
+          log_k 15.975
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        2805801
+                    #        log K source:        NIST46.3
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:         0.00 25.0
 Fe+3 + 2 H+ + PO4-3 = FeH2PO4+2
-	log_k 23.8515
-	delta_h 0 kJ
-	-gamma 5.4 0
-		#                  Id:	2815801
-		#        log K source:	NIST46.3
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	 0.50 25.0
+          log_k 23.8515
+          delta_h 0 kJ
+          -gamma 5.4 0
+                    #                  Id:        2815801
+                    #        log K source:        NIST46.3
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:         0.50 25.0
 Fe+3 + H+ + PO4-3 = FeHPO4+
-	log_k 22.292
-	delta_h -30.5432 kJ
-	-gamma 5.4 0
-		#                  Id:	2815800
-		#        log K source:	NIST46.3
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	 0.50 25.0
+          log_k 22.292
+          delta_h -30.5432 kJ
+          -gamma 5.4 0
+                    #                  Id:        2815800
+                    #        log K source:        NIST46.3
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:         0.50 25.0
 Cr(OH)2+ + 4 H+ + PO4-3 = CrH2PO4+2 + 2 H2O
-	log_k 31.9068
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	2115800
-		#        log K source:	MTQ3.11
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	
+          log_k 31.9068
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        2115800
+                    #        log K source:        MTQ3.11
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:        
 U+4 + PO4-3 + H+ = UHPO4+2
-	log_k 24.443
-	delta_h 31.38 kJ
-	-gamma 0 0
-		#                  Id:	8915800
-		#        log K source:	MTQ3.11
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	
+          log_k 24.443
+          delta_h 31.38 kJ
+          -gamma 0 0
+                    #                  Id:        8915800
+                    #        log K source:        MTQ3.11
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:        
 U+4 + 2 PO4-3 + 2 H+ = U(HPO4)2
-	log_k 46.833
-	delta_h 7.1128 kJ
-	-gamma 0 0
-		#                  Id:	8915801
-		#        log K source:	MTQ3.11
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	
+          log_k 46.833
+          delta_h 7.1128 kJ
+          -gamma 0 0
+                    #                  Id:        8915801
+                    #        log K source:        MTQ3.11
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:        
 U+4 + 3 PO4-3 + 3 H+ = U(HPO4)3-2
-	log_k 67.564
-	delta_h -32.6352 kJ
-	-gamma 0 0
-		#                  Id:	8915802
-		#        log K source:	MTQ3.11
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	
+          log_k 67.564
+          delta_h -32.6352 kJ
+          -gamma 0 0
+                    #                  Id:        8915802
+                    #        log K source:        MTQ3.11
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:        
 U+4 + 4 PO4-3 + 4 H+ = U(HPO4)4-4
-	log_k 88.483
-	delta_h -110.876 kJ
-	-gamma 0 0
-		#                  Id:	8915803
-		#        log K source:	MTQ3.11
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	
+          log_k 88.483
+          delta_h -110.876 kJ
+          -gamma 0 0
+                    #                  Id:        8915803
+                    #        log K source:        MTQ3.11
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:        
 UO2+2 + H+ + PO4-3 = UO2HPO4
-	log_k 19.655
-	delta_h -8.7864 kJ
-	-gamma 0 0
-		#                  Id:	8935800
-		#        log K source:	NIST46.3
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	 0.00 25.0
+          log_k 19.655
+          delta_h -8.7864 kJ
+          -gamma 0 0
+                    #                  Id:        8935800
+                    #        log K source:        NIST46.3
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:         0.00 25.0
 UO2+2 + 2 PO4-3 + 2 H+ = UO2(HPO4)2-2
-	log_k 42.988
-	delta_h -47.6934 kJ
-	-gamma 0 0
-		#                  Id:	8935801
-		#        log K source:	MTQ3.11
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	
+          log_k 42.988
+          delta_h -47.6934 kJ
+          -gamma 0 0
+                    #                  Id:        8935801
+                    #        log K source:        MTQ3.11
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:        
 UO2+2 + 2 H+ + PO4-3 = UO2H2PO4+
-	log_k 22.833
-	delta_h -15.4808 kJ
-	-gamma 0 0
-		#                  Id:	8935802
-		#        log K source:	NIST46.3
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	 0.00 25.0
+          log_k 22.833
+          delta_h -15.4808 kJ
+          -gamma 0 0
+                    #                  Id:        8935802
+                    #        log K source:        NIST46.3
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:         0.00 25.0
 UO2+2 + 2 PO4-3 + 4 H+ = UO2(H2PO4)2
-	log_k 44.7
-	delta_h -69.036 kJ
-	-gamma 0 0
-		#                  Id:	8935803
-		#        log K source:	MTQ3.11
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	
+          log_k 44.7
+          delta_h -69.036 kJ
+          -gamma 0 0
+                    #                  Id:        8935803
+                    #        log K source:        MTQ3.11
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:        
 UO2+2 + 3 PO4-3 + 6 H+ = UO2(H2PO4)3-
-	log_k 66.245
-	delta_h -119.662 kJ
-	-gamma 0 0
-		#                  Id:	8935804
-		#        log K source:	MTQ3.11
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	
+          log_k 66.245
+          delta_h -119.662 kJ
+          -gamma 0 0
+                    #                  Id:        8935804
+                    #        log K source:        MTQ3.11
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:        
 UO2+2 + PO4-3 = UO2PO4-
-	log_k 13.25
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	8935805
-		#        log K source:	NIST46.4
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	 0.00 25.0
+          log_k 13.25
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        8935805
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:         0.00 25.0
 Mg+2 + PO4-3 = MgPO4-
-	log_k 4.654
-	delta_h 12.9704 kJ
-	-gamma 5.4 0
-		#                  Id:	4605800
-		#        log K source:	SCD3.02 (1993 GMa)
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	 0.20 25.0
+          log_k 4.654
+          delta_h 12.9704 kJ
+          -gamma 5.4 0
+                    #                  Id:        4605800
+                    #        log K source:        SCD3.02 (1993 GMa)
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:         0.20 25.0
 Mg+2 + 2 H+ + PO4-3 = MgH2PO4+
-	log_k 21.2561
-	delta_h -4.6861 kJ
-	-gamma 5.4 0
-		#                  Id:	4605801
-		#        log K source:	NIST46.3
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	 0.00 37.0
+          log_k 21.2561
+          delta_h -4.6861 kJ
+          -gamma 5.4 0
+                    #                  Id:        4605801
+                    #        log K source:        NIST46.3
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:         0.00 37.0
 Mg+2 + H+ + PO4-3 = MgHPO4
-	log_k 15.175
-	delta_h -3 kJ
-	-gamma 0 0
-		#                  Id:	4605802
-		#        log K source:	NIST46.3
-		#      Delta H source:	NIST46.3
-		#T and ionic strength:	 0.00 25.0
+          log_k 15.175
+          delta_h -3 kJ
+          -gamma 0 0
+                    #                  Id:        4605802
+                    #        log K source:        NIST46.3
+                    #      Delta H source:        NIST46.3
+                    #T and ionic strength:         0.00 25.0
 Ca+2 + H+ + PO4-3 = CaHPO4
-	log_k 15.035
-	delta_h -3 kJ
-	-gamma 0 0
-		#                  Id:	1505800
-		#        log K source:	NIST46.3
-		#      Delta H source:	NIST46.3
-		#T and ionic strength:	 0.00 25.0
+          log_k 15.035
+          delta_h -3 kJ
+          -gamma 0 0
+                    #                  Id:        1505800
+                    #        log K source:        NIST46.3
+                    #      Delta H source:        NIST46.3
+                    #T and ionic strength:         0.00 25.0
 Ca+2 + PO4-3 = CaPO4-
-	log_k 6.46
-	delta_h 12.9704 kJ
-	-gamma 5.4 0
-		#                  Id:	1505801
-		#        log K source:	SCD3.02 (1993 GMa)
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	 0.00 25.0
+          log_k 6.46
+          delta_h 12.9704 kJ
+          -gamma 5.4 0
+                    #                  Id:        1505801
+                    #        log K source:        SCD3.02 (1993 GMa)
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:         0.00 25.0
 Ca+2 + 2 H+ + PO4-3 = CaH2PO4+
-	log_k 20.923
-	delta_h -6 kJ
-	-gamma 5.4 0
-		#                  Id:	1505802
-		#        log K source:	NIST46.3
-		#      Delta H source:	NIST46.3
-		#T and ionic strength:	 0.00 25.0
+          log_k 20.923
+          delta_h -6 kJ
+          -gamma 5.4 0
+                    #                  Id:        1505802
+                    #        log K source:        NIST46.3
+                    #      Delta H source:        NIST46.3
+                    #T and ionic strength:         0.00 25.0
 Sr+2 + H+ + PO4-3 = SrHPO4
-	log_k 14.8728
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	8005800
-		#        log K source:	NIST46.4
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	 0.10 25.0
+          log_k 14.8728
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        8005800
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:         0.10 25.0
 Sr+2 + 2 H+ + PO4-3 = SrH2PO4+
-	log_k 20.4019
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	8005801
-		#        log K source:	NIST46.4
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	 0.10 20.0
+          log_k 20.4019
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        8005801
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:         0.10 20.0
 Na+ + H+ + PO4-3 = NaHPO4-
-	log_k 13.445
-	delta_h 0 kJ
-	-gamma 5.4 0
-		#                  Id:	5005800
-		#        log K source:	NIST46.3
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	 0.00 25.0
+          log_k 13.445
+          delta_h 0 kJ
+          -gamma 5.4 0
+                    #                  Id:        5005800
+                    #        log K source:        NIST46.3
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:         0.00 25.0
 K+ + H+ + PO4-3 = KHPO4-
-	log_k 13.255
-	delta_h 0 kJ
-	-gamma 5.4 0
-		#                  Id:	4105800
-		#        log K source:	NIST46.3
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	 0.00 25.0
+          log_k 13.255
+          delta_h 0 kJ
+          -gamma 5.4 0
+                    #                  Id:        4105800
+                    #        log K source:        NIST46.3
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:         0.00 25.0
 H3AsO3 = AsO3-3 + 3 H+
-	log_k -34.744
-	delta_h 84.726 kJ
-	-gamma 0 0
-		#                  Id:	3300602
-		#        log K source:	MTQ3.11
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	
+          log_k -34.744
+          delta_h 84.726 kJ
+          -gamma 0 0
+                    #                  Id:        3300602
+                    #        log K source:        MTQ3.11
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:        
 H3AsO3 = HAsO3-2 + 2 H+
-	log_k -21.33
-	delta_h 59.4086 kJ
-	-gamma 0 0
-		#                  Id:	3300601
-		#        log K source:	MTQ3.11
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	
+          log_k -21.33
+          delta_h 59.4086 kJ
+          -gamma 0 0
+                    #                  Id:        3300601
+                    #        log K source:        MTQ3.11
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:        
 H3AsO3 = H2AsO3- + H+
-	log_k -9.29
-	delta_h 27.41 kJ
-	-gamma 0 0
-		#                  Id:	3300600
-		#        log K source:	NIST46.4
-		#      Delta H source:	NIST2.1.1
-		#T and ionic strength:	 0.00 25.0
+          log_k -9.29
+          delta_h 27.41 kJ
+          -gamma 0 0
+                    #                  Id:        3300600
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        NIST2.1.1
+                    #T and ionic strength:         0.00 25.0
 H3AsO3 + H+ = H4AsO3+
-	log_k -0.305
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	3300603
-		#        log K source:	MTQ3.11
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	
+          log_k -0.305
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        3300603
+                    #        log K source:        MTQ3.11
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:        
 H3AsO4 = AsO4-3 + 3 H+
-	log_k -20.7
-	delta_h 12.9 kJ
-	-gamma 0 0
-		#                  Id:	3300613
-		#        log K source:	NIST46.4
-		#      Delta H source:	NIST46.4
-		#T and ionic strength:	 0.00 25.0
+          log_k -20.7
+          delta_h 12.9 kJ
+          -gamma 0 0
+                    #                  Id:        3300613
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        NIST46.4
+                    #T and ionic strength:         0.00 25.0
 H3AsO4 = HAsO4-2 + 2 H+
-	log_k -9.2
-	delta_h -4.1 kJ
-	-gamma 0 0
-		#                  Id:	3300612
-		#        log K source:	NIST46.4
-		#      Delta H source:	NIST46.4
-		#T and ionic strength:	 0.00 25.0
+          log_k -9.2
+          delta_h -4.1 kJ
+          -gamma 0 0
+                    #                  Id:        3300612
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        NIST46.4
+                    #T and ionic strength:         0.00 25.0
 H3AsO4 = H2AsO4- + H+
-	log_k -2.24
-	delta_h -7.1 kJ
-	-gamma 0 0
-		#                  Id:	3300611
-		#        log K source:	NIST46.4
-		#      Delta H source:	NIST46.4
-		#T and ionic strength:	 0.00 25.0
+          log_k -2.24
+          delta_h -7.1 kJ
+          -gamma 0 0
+                    #                  Id:        3300611
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        NIST46.4
+                    #T and ionic strength:         0.00 25.0
 Sb(OH)3 + H2O = Sb(OH)4- + H+
-	log_k -12.0429
-	delta_h 69.8519 kJ
-	-gamma 0 0
-		#                  Id:	7400020
-		#        log K source:	PNL89
-		#      Delta H source:	PNL89
-		#T and ionic strength:	
+          log_k -12.0429
+          delta_h 69.8519 kJ
+          -gamma 0 0
+                    #                  Id:        7400020
+                    #        log K source:        PNL89
+                    #      Delta H source:        PNL89
+                    #T and ionic strength:        
 Sb(OH)3 + H+ = Sb(OH)2+ + H2O
-	log_k 1.3853
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	7403302
-		#        log K source:	PNL89
-		#      Delta H source:	PNL89
-		#T and ionic strength:	
+          log_k 1.3853
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        7403302
+                    #        log K source:        PNL89
+                    #      Delta H source:        PNL89
+                    #T and ionic strength:        
 Sb(OH)3 = HSbO2 + H2O
-	log_k -0.0105
-	delta_h -0.13 kJ
-	-gamma 0 0
-		#                  Id:	7400021
-		#        log K source:	NIST2.1.1
-		#      Delta H source:	NIST2.1.1
-		#T and ionic strength:	
+          log_k -0.0105
+          delta_h -0.13 kJ
+          -gamma 0 0
+                    #                  Id:        7400021
+                    #        log K source:        NIST2.1.1
+                    #      Delta H source:        NIST2.1.1
+                    #T and ionic strength:        
 Sb(OH)3 = SbO2- + H2O + H+
-	log_k -11.8011
-	delta_h 70.1866 kJ
-	-gamma 0 0
-		#                  Id:	7403301
-		#        log K source:	PNL89
-		#      Delta H source:	PNL89
-		#T and ionic strength:	
+          log_k -11.8011
+          delta_h 70.1866 kJ
+          -gamma 0 0
+                    #                  Id:        7403301
+                    #        log K source:        PNL89
+                    #      Delta H source:        PNL89
+                    #T and ionic strength:        
 Sb(OH)3 + H+ = SbO+ + 2 H2O
-	log_k 0.9228
-	delta_h 8.2425 kJ
-	-gamma 0 0
-		#                  Id:	7403300
-		#        log K source:	PNL89
-		#      Delta H source:	PNL89
-		#T and ionic strength:	
+          log_k 0.9228
+          delta_h 8.2425 kJ
+          -gamma 0 0
+                    #                  Id:        7403300
+                    #        log K source:        PNL89
+                    #      Delta H source:        PNL89
+                    #T and ionic strength:        
 Sb(OH)6- = SbO3- + 3 H2O
-	log_k 2.9319
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	7410021
-		#        log K source:	PNL89
-		#      Delta H source:	PNL89
-		#T and ionic strength:	
+          log_k 2.9319
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        7410021
+                    #        log K source:        PNL89
+                    #      Delta H source:        PNL89
+                    #T and ionic strength:        
 Sb(OH)6- + 2 H+ = SbO2+ + 4 H2O
-	log_k 2.3895
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	7413300
-		#        log K source:	PNL89
-		#      Delta H source:	PNL89
-		#T and ionic strength:	
+          log_k 2.3895
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        7413300
+                    #        log K source:        PNL89
+                    #      Delta H source:        PNL89
+                    #T and ionic strength:        
 H+ + CO3-2 = HCO3-
-	log_k 10.329
-	delta_h -14.6 kJ
-	-gamma 5.4 0
-		#                  Id:	3301400
-		#        log K source:	NIST46.4
-		#      Delta H source:	NIST46.4
-		#T and ionic strength:	 0.00 25.0
+          log_k 10.329
+          delta_h -14.6 kJ
+          -gamma 5.4 0
+                    #                  Id:        3301400
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        NIST46.4
+                    #T and ionic strength:         0.00 25.0
 2 H+ + CO3-2 = H2CO3
-	log_k 16.681
-	delta_h -23.76 kJ
-	-gamma 0 0
-		#                  Id:	3301401
-		#        log K source:	NIST46.4
-		#      Delta H source:	NIST46.4
-		#T and ionic strength:	 0.00 25.0
+          log_k 16.681
+          delta_h -23.76 kJ
+          -gamma 0 0
+                    #                  Id:        3301401
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        NIST46.4
+                    #T and ionic strength:         0.00 25.0
 Pb+2 + 2 CO3-2 = Pb(CO3)2-2
-	log_k 9.938
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	6001400
-		#        log K source:	NIST46.3
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	 0.50 25.0
+          log_k 9.938
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        6001400
+                    #        log K source:        NIST46.3
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:         0.50 25.0
 Pb+2 + CO3-2 = PbCO3
-	log_k 6.478
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	6001401
-		#        log K source:	NIST46.3
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	 0.50 25.0
+          log_k 6.478
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        6001401
+                    #        log K source:        NIST46.3
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:         0.50 25.0
 Pb+2 + CO3-2 + H+ = PbHCO3+
-	log_k 13.2
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	6001402
-		#        log K source:	MTQ3.11
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	
+          log_k 13.2
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        6001402
+                    #        log K source:        MTQ3.11
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:        
 Zn+2 + CO3-2 = ZnCO3
-	log_k 4.76
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	9501401
-		#        log K source:	NIST46.4
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	 0.00 25.0
+          log_k 4.76
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        9501401
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:         0.00 25.0
 Zn+2 + H+ + CO3-2 = ZnHCO3+
-	log_k 11.829
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	9501400
-		#        log K source:	NIST46.4
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	 0.00 25.0
+          log_k 11.829
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        9501400
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:         0.00 25.0
 Hg(OH)2 + 2 H+ + CO3-2 = HgCO3 + 2 H2O
-	log_k 18.272
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	3611401
-		#        log K source:	NIST46.4
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	 0.50 25.0
+          log_k 18.272
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        3611401
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:         0.50 25.0
 Hg(OH)2 + 2 H+ + 2 CO3-2 = Hg(CO3)2-2 + 2 H2O
-	log_k 21.772
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	3611402
-		#        log K source:	NIST46.4
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	 0.50 25.0
+          log_k 21.772
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        3611402
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:         0.50 25.0
 Hg(OH)2 + 3 H+ + CO3-2 = HgHCO3+ + 2 H2O
-	log_k 22.542
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	3611403
-		#        log K source:	NIST46.4
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	 0.50 25.0
+          log_k 22.542
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        3611403
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:         0.50 25.0
 Cd+2 + CO3-2 = CdCO3
-	log_k 4.3578
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	1601401
-		#        log K source:	NIST46.4
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	 0.10 25.0
+          log_k 4.3578
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        1601401
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:         0.10 25.0
 Cd+2 + H+ + CO3-2 = CdHCO3+
-	log_k 10.6863
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	1601400
-		#        log K source:	NIST46.4
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	 3.00 25.0
+          log_k 10.6863
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        1601400
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:         3.00 25.0
 Cd+2 + 2 CO3-2 = Cd(CO3)2-2
-	log_k 7.2278
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	1601403
-		#        log K source:	NIST46.4
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	 0.10 20.0
+          log_k 7.2278
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        1601403
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:         0.10 20.0
 Cu+2 + CO3-2 = CuCO3
-	log_k 6.77
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	2311400
-		#        log K source:	NIST46.4
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	 0.00 25.0
+          log_k 6.77
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        2311400
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:         0.00 25.0
 Cu+2 + H+ + CO3-2 = CuHCO3+
-	log_k 12.129
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	2311402
-		#        log K source:	NIST46.4
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	 0.00 25.0
+          log_k 12.129
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        2311402
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:         0.00 25.0
 Cu+2 + 2 CO3-2 = Cu(CO3)2-2
-	log_k 10.2
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	2311401
-		#        log K source:	NIST46.4
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	 0.00 25.0
+          log_k 10.2
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        2311401
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:         0.00 25.0
 Ni+2 + CO3-2 = NiCO3
-	log_k 4.5718
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	5401401
-		#        log K source:	NIST46.3
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	 0.70 25.0
+          log_k 4.5718
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        5401401
+                    #        log K source:        NIST46.3
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:         0.70 25.0
 Ni+2 + H+ + CO3-2 = NiHCO3+
-	log_k 12.4199
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	5401400
-		#        log K source:	NIST46.3
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	 0.70 25.0
+          log_k 12.4199
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        5401400
+                    #        log K source:        NIST46.3
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:         0.70 25.0
 Co+2 + CO3-2 = CoCO3
-	log_k 4.228
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	2001400
-		#        log K source:	NIST46.4
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	 0.50 25.0
+          log_k 4.228
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        2001400
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:         0.50 25.0
 Co+2 + H+ + CO3-2 = CoHCO3+
-	log_k 12.2199
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	2001401
-		#        log K source:	NIST46.4
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	 0.70 25.0
+          log_k 12.2199
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        2001401
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:         0.70 25.0
 Fe+2 + H+ + CO3-2 = FeHCO3+
-	log_k 11.429
-	delta_h 0 kJ
-	-gamma 6 0
-		#                  Id:	2801400
-		#        log K source:	NIST46.4
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	 0.00 25.0
+          log_k 11.429
+          delta_h 0 kJ
+          -gamma 6 0
+                    #                  Id:        2801400
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:         0.00 25.0
 Mn+2 + H+ + CO3-2 = MnHCO3+
-	log_k 11.629
-	delta_h -10.6 kJ
-	-gamma 5 0
-		#                  Id:	4701400
-		#        log K source:	NIST46.4
-		#      Delta H source:	NIST46.4
-		#T and ionic strength:	 0.00 25.0
+          log_k 11.629
+          delta_h -10.6 kJ
+          -gamma 5 0
+                    #                  Id:        4701400
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        NIST46.4
+                    #T and ionic strength:         0.00 25.0
 UO2+2 + CO3-2 = UO2CO3
-	log_k 9.6
-	delta_h 4 kJ
-	-gamma 0 0
-		#                  Id:	8931400
-		#        log K source:	NIST46.3
-		#      Delta H source:	NIST46.3
-		#T and ionic strength:	 0.00 25.0
+          log_k 9.6
+          delta_h 4 kJ
+          -gamma 0 0
+                    #                  Id:        8931400
+                    #        log K source:        NIST46.3
+                    #      Delta H source:        NIST46.3
+                    #T and ionic strength:         0.00 25.0
 UO2+2 + 2 CO3-2 = UO2(CO3)2-2
-	log_k 16.9
-	delta_h 16 kJ
-	-gamma 0 0
-		#                  Id:	8931401
-		#        log K source:	NIST46.3
-		#      Delta H source:	NIST46.3
-		#T and ionic strength:	 0.00 25.0
+          log_k 16.9
+          delta_h 16 kJ
+          -gamma 0 0
+                    #                  Id:        8931401
+                    #        log K source:        NIST46.3
+                    #      Delta H source:        NIST46.3
+                    #T and ionic strength:         0.00 25.0
 UO2+2 + 3 CO3-2 = UO2(CO3)3-4
-	log_k 21.6
-	delta_h -40 kJ
-	-gamma 0 0
-		#                  Id:	8931402
-		#        log K source:	NIST46.3
-		#      Delta H source:	NIST46.3
-		#T and ionic strength:	 0.00 25.0
+          log_k 21.6
+          delta_h -40 kJ
+          -gamma 0 0
+                    #                  Id:        8931402
+                    #        log K source:        NIST46.3
+                    #      Delta H source:        NIST46.3
+                    #T and ionic strength:         0.00 25.0
 Be+2 + CO3-2 = BeCO3
-	log_k 6.2546
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	1101401
-		#        log K source:	NIST46.4
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	 3.00 25.0
+          log_k 6.2546
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        1101401
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:         3.00 25.0
 Mg+2 + CO3-2 = MgCO3
-	log_k 2.92
-	delta_h 12 kJ
-	-gamma 0 0
-		#                  Id:	4601400
-		#        log K source:	NIST46.3
-		#      Delta H source:	NIST46.3
-		#T and ionic strength:	 0.00 25.0
+          log_k 2.92
+          delta_h 12 kJ
+          -gamma 0 0
+                    #                  Id:        4601400
+                    #        log K source:        NIST46.3
+                    #      Delta H source:        NIST46.3
+                    #T and ionic strength:         0.00 25.0
 Mg+2 + H+ + CO3-2 = MgHCO3+
-	log_k 11.339
-	delta_h -10.6 kJ
-	-gamma 4 0
-		#                  Id:	4601401
-		#        log K source:	NIST46.3
-		#      Delta H source:	NIST46.3
-		#T and ionic strength:	 0.00 25.0
+          log_k 11.339
+          delta_h -10.6 kJ
+          -gamma 4 0
+                    #                  Id:        4601401
+                    #        log K source:        NIST46.3
+                    #      Delta H source:        NIST46.3
+                    #T and ionic strength:         0.00 25.0
 Ca+2 + H+ + CO3-2 = CaHCO3+
-	log_k 11.599
-	delta_h 5.4 kJ
-	-gamma 6 0
-		#                  Id:	1501400
-		#        log K source:	NIST46.3
-		#      Delta H source:	NIST46.3
-		#T and ionic strength:	 0.00 25.0
+          log_k 11.599
+          delta_h 5.4 kJ
+          -gamma 6 0
+                    #                  Id:        1501400
+                    #        log K source:        NIST46.3
+                    #      Delta H source:        NIST46.3
+                    #T and ionic strength:         0.00 25.0
 CO3-2 + Ca+2 = CaCO3
-	log_k 3.2
-	delta_h 16 kJ
-	-gamma 0 0
-		#                  Id:	1501401
-		#        log K source:	NIST46.3
-		#      Delta H source:	NIST46.3
-		#T and ionic strength:	 0.00 25.0
+          log_k 3.2
+          delta_h 16 kJ
+          -gamma 0 0
+                    #                  Id:        1501401
+                    #        log K source:        NIST46.3
+                    #      Delta H source:        NIST46.3
+                    #T and ionic strength:         0.00 25.0
 Sr+2 + CO3-2 = SrCO3
-	log_k 2.81
-	delta_h 20 kJ
-	-gamma 0 0
-		#                  Id:	8001401
-		#        log K source:	NIST46.4
-		#      Delta H source:	NIST46.4
-		#T and ionic strength:	 0.00 25.0
+          log_k 2.81
+          delta_h 20 kJ
+          -gamma 0 0
+                    #                  Id:        8001401
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        NIST46.4
+                    #T and ionic strength:         0.00 25.0
 Sr+2 + H+ + CO3-2 = SrHCO3+
-	log_k 11.539
-	delta_h 10.4 kJ
-	-gamma 6 0
-		#                  Id:	8001400
-		#        log K source:	NIST46.4
-		#      Delta H source:	NIST46.4
-		#T and ionic strength:	 0.00 25.0
+          log_k 11.539
+          delta_h 10.4 kJ
+          -gamma 6 0
+                    #                  Id:        8001400
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        NIST46.4
+                    #T and ionic strength:         0.00 25.0
 Ba+2 + CO3-2 = BaCO3
-	log_k 2.71
-	delta_h 16 kJ
-	-gamma 0 0
-		#                  Id:	1001401
-		#        log K source:	NIST46.4
-		#      Delta H source:	NIST46.4
-		#T and ionic strength:	 0.00 25.0
+          log_k 2.71
+          delta_h 16 kJ
+          -gamma 0 0
+                    #                  Id:        1001401
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        NIST46.4
+                    #T and ionic strength:         0.00 25.0
 Ba+2 + H+ + CO3-2 = BaHCO3+
-	log_k 11.309
-	delta_h 10.4 kJ
-	-gamma 6 0
-		#                  Id:	1001400
-		#        log K source:	NIST46.4
-		#      Delta H source:	NIST46.4
-		#T and ionic strength:	 0.00 25.0
+          log_k 11.309
+          delta_h 10.4 kJ
+          -gamma 6 0
+                    #                  Id:        1001400
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        NIST46.4
+                    #T and ionic strength:         0.00 25.0
 Na+ + CO3-2 = NaCO3-
-	log_k 1.27
-	delta_h -20.35 kJ
-	-gamma 5.4 0
-		#                  Id:	5001400
-		#        log K source:	NIST46.3
-		#      Delta H source:	NIST2.1.1
-		#T and ionic strength:	 0.00 25.0
+          log_k 1.27
+          delta_h -20.35 kJ
+          -gamma 5.4 0
+                    #                  Id:        5001400
+                    #        log K source:        NIST46.3
+                    #      Delta H source:        NIST2.1.1
+                    #T and ionic strength:         0.00 25.0
 Na+ + H+ + CO3-2 = NaHCO3
-	log_k 10.079
-	delta_h -28.3301 kJ
-	-gamma 0 0
-		#                  Id:	5001401
-		#        log K source:	NIST46.3
-		#      Delta H source:	NIST2.1.1
-		#T and ionic strength:	 0.00 25.0
+          log_k 10.079
+          delta_h -28.3301 kJ
+          -gamma 0 0
+                    #                  Id:        5001401
+                    #        log K source:        NIST46.3
+                    #      Delta H source:        NIST2.1.1
+                    #T and ionic strength:         0.00 25.0
 H4SiO4 = H2SiO4-2 + 2 H+
-	log_k -23.04
-	delta_h 61 kJ
-	-gamma 5.4 0
-		#                  Id:	3307701
-		#        log K source:	NIST46.4
-		#      Delta H source:	NIST46.4
-		#T and ionic strength:	 0.00 25.0
+          log_k -23.04
+          delta_h 61 kJ
+          -gamma 5.4 0
+                    #                  Id:        3307701
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        NIST46.4
+                    #T and ionic strength:         0.00 25.0
 H4SiO4 = H3SiO4- + H+
-	log_k -9.84
-	delta_h 20 kJ
-	-gamma 4 0
-		#                  Id:	3307700
-		#        log K source:	NIST46.4
-		#      Delta H source:	NIST46.4
-		#T and ionic strength:	 0.00 25.0
+          log_k -9.84
+          delta_h 20 kJ
+          -gamma 4 0
+                    #                  Id:        3307700
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        NIST46.4
+                    #T and ionic strength:         0.00 25.0
 UO2+2 + H4SiO4 = UO2H3SiO4+ + H+
-	log_k -1.9111
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	8937700
-		#        log K source:	NIST46.4
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	 0.10 25.0
+          log_k -1.9111
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        8937700
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:         0.10 25.0
 H3BO3 = H2BO3- + H+
-	log_k -9.236
-	delta_h 13 kJ
-	-gamma 2.5 0
-		#                  Id:	3300900
-		#        log K source:	NIST46.4
-		#      Delta H source:	NIST46.4
-		#T and ionic strength:	 0.00 25.0
+          log_k -9.236
+          delta_h 13 kJ
+          -gamma 2.5 0
+                    #                  Id:        3300900
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        NIST46.4
+                    #T and ionic strength:         0.00 25.0
 2 H3BO3 = H5(BO3)2- + H+
-	log_k -9.306
-	delta_h 8.4 kJ
-	-gamma 2.5 0
-		#                  Id:	3300901
-		#        log K source:	NIST46.4
-		#      Delta H source:	NIST46.4
-		#T and ionic strength:	 0.00 25.0
+          log_k -9.306
+          delta_h 8.4 kJ
+          -gamma 2.5 0
+                    #                  Id:        3300901
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        NIST46.4
+                    #T and ionic strength:         0.00 25.0
 3 H3BO3 = H8(BO3)3- + H+
-	log_k -7.306
-	delta_h 29.4 kJ
-	-gamma 2.5 0
-		#                  Id:	3300902
-		#        log K source:	NIST46.4
-		#      Delta H source:	NIST46.4
-		#T and ionic strength:	 0.00 25.0
+          log_k -7.306
+          delta_h 29.4 kJ
+          -gamma 2.5 0
+                    #                  Id:        3300902
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        NIST46.4
+                    #T and ionic strength:         0.00 25.0
 Ag+ + H3BO3 = AgH2BO3 + H+
-	log_k -8.036
-	delta_h 0 kJ
-	-gamma 2.5 0
-		#                  Id:	200901
-		#        log K source:	NIST46.4
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	 0.00 25.0
+          log_k -8.036
+          delta_h 0 kJ
+          -gamma 2.5 0
+                    #                  Id:        200901
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:         0.00 25.0
 Mg+2 + H3BO3 = MgH2BO3+ + H+
-	log_k -7.696
-	delta_h 13 kJ
-	-gamma 2.5 0
-		#                  Id:	4600901
-		#        log K source:	NIST46.4
-		#      Delta H source:	NIST46.4
-		#T and ionic strength:	 0.00 25.0
+          log_k -7.696
+          delta_h 13 kJ
+          -gamma 2.5 0
+                    #                  Id:        4600901
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        NIST46.4
+                    #T and ionic strength:         0.00 25.0
 Ca+2 + H3BO3 = CaH2BO3+ + H+
-	log_k -7.476
-	delta_h 17 kJ
-	-gamma 2.5 0
-		#                  Id:	1500901
-		#        log K source:	NIST46.4
-		#      Delta H source:	NIST46.4
-		#T and ionic strength:	 0.00 25.0
+          log_k -7.476
+          delta_h 17 kJ
+          -gamma 2.5 0
+                    #                  Id:        1500901
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        NIST46.4
+                    #T and ionic strength:         0.00 25.0
 Sr+2 + H3BO3 = SrH2BO3+ + H+
-	log_k -7.686
-	delta_h 17 kJ
-	-gamma 2.5 0
-		#                  Id:	8000901
-		#        log K source:	NIST46.4
-		#      Delta H source:	NIST46.4
-		#T and ionic strength:	 0.00 25.0
+          log_k -7.686
+          delta_h 17 kJ
+          -gamma 2.5 0
+                    #                  Id:        8000901
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        NIST46.4
+                    #T and ionic strength:         0.00 25.0
 Ba+2 + H3BO3 = BaH2BO3+ + H+
-	log_k -7.746
-	delta_h 17 kJ
-	-gamma 2.5 0
-		#                  Id:	1000901
-		#        log K source:	NIST46.4
-		#      Delta H source:	NIST46.4
-		#T and ionic strength:	 0.00 25.0
+          log_k -7.746
+          delta_h 17 kJ
+          -gamma 2.5 0
+                    #                  Id:        1000901
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        NIST46.4
+                    #T and ionic strength:         0.00 25.0
 Na+ + H3BO3 = NaH2BO3 + H+
-	log_k -9.036
-	delta_h 0 kJ
-	-gamma 2.5 0
-		#                  Id:	5000901
-		#        log K source:	NIST46.4
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	 0.00 25.0
+          log_k -9.036
+          delta_h 0 kJ
+          -gamma 2.5 0
+                    #                  Id:        5000901
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:         0.00 25.0
 CrO4-2 + H+ = HCrO4-
-	log_k 6.51
-	delta_h 2 kJ
-	-gamma 0 0
-		#                  Id:	2123300
-		#        log K source:	NIST46.4
-		#      Delta H source:	NIST46.4
-		#T and ionic strength:	 0.00 25.0
+          log_k 6.51
+          delta_h 2 kJ
+          -gamma 0 0
+                    #                  Id:        2123300
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        NIST46.4
+                    #T and ionic strength:         0.00 25.0
 CrO4-2 + 2 H+ = H2CrO4
-	log_k 6.4188
-	delta_h 39 kJ
-	-gamma 0 0
-		#                  Id:	2123301
-		#        log K source:	NIST46.4
-		#      Delta H source:	NIST46.4
-		#T and ionic strength:	 0.00 20.0
+          log_k 6.4188
+          delta_h 39 kJ
+          -gamma 0 0
+                    #                  Id:        2123301
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        NIST46.4
+                    #T and ionic strength:         0.00 20.0
 2 CrO4-2 + 2 H+ = Cr2O7-2 + H2O
-	log_k 14.56
-	delta_h -15 kJ
-	-gamma 0 0
-		#                  Id:	2123302
-		#        log K source:	NIST46.4
-		#      Delta H source:	NIST46.4
-		#T and ionic strength:	 0.00 25.0
+          log_k 14.56
+          delta_h -15 kJ
+          -gamma 0 0
+                    #                  Id:        2123302
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        NIST46.4
+                    #T and ionic strength:         0.00 25.0
 CrO4-2 + Cl- + 2 H+ = CrO3Cl- + H2O
-	log_k 7.3086
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	2121800
-		#        log K source:	MTQ3.11
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	
+          log_k 7.3086
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        2121800
+                    #        log K source:        MTQ3.11
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:        
 CrO4-2 + SO4-2 + 2 H+ = CrO3SO4-2 + H2O
-	log_k 8.9937
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	2127320
-		#        log K source:	MTQ3.11
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	
+          log_k 8.9937
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        2127320
+                    #        log K source:        MTQ3.11
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:        
 CrO4-2 + 4 H+ + PO4-3 = CrO3H2PO4- + H2O
-	log_k 29.3634
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	2125800
-		#        log K source:	MTQ3.11
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	
+          log_k 29.3634
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        2125800
+                    #        log K source:        MTQ3.11
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:        
 CrO4-2 + 3 H+ + PO4-3 = CrO3HPO4-2 + H2O
-	log_k 26.6806
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	2125801
-		#        log K source:	MTQ3.11
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	
+          log_k 26.6806
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        2125801
+                    #        log K source:        MTQ3.11
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:        
 CrO4-2 + Na+ = NaCrO4-
-	log_k 0.6963
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	5002120
-		#        log K source:	MTQ3.11
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	
+          log_k 0.6963
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        5002120
+                    #        log K source:        MTQ3.11
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:        
 K+ + CrO4-2 = KCrO4-
-	log_k 0.57
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	4102120
-		#        log K source:	NIST46.4
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	 0.00 18.0
+          log_k 0.57
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        4102120
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:         0.00 18.0
 MoO4-2 + H+ = HMoO4-
-	log_k 4.2988
-	delta_h 20 kJ
-	-gamma 0 0
-		#                  Id:	3304801
-		#        log K source:	NIST46.4
-		#      Delta H source:	NIST46.4
-		#T and ionic strength:	 0.00 20.0
+          log_k 4.2988
+          delta_h 20 kJ
+          -gamma 0 0
+                    #                  Id:        3304801
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        NIST46.4
+                    #T and ionic strength:         0.00 20.0
 MoO4-2 + 2 H+ = H2MoO4
-	log_k 8.1636
-	delta_h -26 kJ
-	-gamma 0 0
-		#                  Id:	3304802
-		#        log K source:	NIST46.4
-		#      Delta H source:	NIST46.4
-		#T and ionic strength:	 0.00 20.0
+          log_k 8.1636
+          delta_h -26 kJ
+          -gamma 0 0
+                    #                  Id:        3304802
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        NIST46.4
+                    #T and ionic strength:         0.00 20.0
 7 MoO4-2 + 8 H+ = Mo7O24-6 + 4 H2O
-	log_k 52.99
-	delta_h -228 kJ
-	-gamma 0 0
-		#                  Id:	3304803
-		#        log K source:	NIST46.4
-		#      Delta H source:	NIST46.4
-		#T and ionic strength:	 0.10 25.0
+          log_k 52.99
+          delta_h -228 kJ
+          -gamma 0 0
+                    #                  Id:        3304803
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        NIST46.4
+                    #T and ionic strength:         0.10 25.0
 7 MoO4-2 + 9 H+ = HMo7O24-5 + 4 H2O
-	log_k 59.3768
-	delta_h -218 kJ
-	-gamma 0 0
-		#                  Id:	3304804
-		#        log K source:	NIST46.4
-		#      Delta H source:	NIST46.4
-		#T and ionic strength:	 0.10 25.0
+          log_k 59.3768
+          delta_h -218 kJ
+          -gamma 0 0
+                    #                  Id:        3304804
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        NIST46.4
+                    #T and ionic strength:         0.10 25.0
 7 MoO4-2 + 10 H+ = H2Mo7O24-4 + 4 H2O
-	log_k 64.159
-	delta_h -215 kJ
-	-gamma 0 0
-		#                  Id:	3304805
-		#        log K source:	NIST46.4
-		#      Delta H source:	NIST46.4
-		#T and ionic strength:	 0.10 25.0
+          log_k 64.159
+          delta_h -215 kJ
+          -gamma 0 0
+                    #                  Id:        3304805
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        NIST46.4
+                    #T and ionic strength:         0.10 25.0
 7 MoO4-2 + 11 H+ = H3Mo7O24-3 + 4 H2O
-	log_k 67.405
-	delta_h -217 kJ
-	-gamma 0 0
-		#                  Id:	3304806
-		#        log K source:	NIST46.4
-		#      Delta H source:	NIST46.4
-		#T and ionic strength:	 1.00 25.0
+          log_k 67.405
+          delta_h -217 kJ
+          -gamma 0 0
+                    #                  Id:        3304806
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        NIST46.4
+                    #T and ionic strength:         1.00 25.0
 6 MoO4-2 + Al+3 + 6 H+ = AlMo6O21-3 + 3 H2O
-	log_k 54.9925
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	304801
-		#        log K source:	NIST46.4
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	 0.50 25.0
+          log_k 54.9925
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        304801
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:         0.50 25.0
 MoO4-2 + 2 Ag+ = Ag2MoO4
-	log_k -0.4219
-	delta_h -1.18 kJ
-	-gamma 0 0
-		#                  Id:	204801
-		#        log K source:	Bard85
-		#      Delta H source:	Bard85
-		#T and ionic strength:	
+          log_k -0.4219
+          delta_h -1.18 kJ
+          -gamma 0 0
+                    #                  Id:        204801
+                    #        log K source:        Bard85
+                    #      Delta H source:        Bard85
+                    #T and ionic strength:        
 VO2+ + 2 H2O = VO4-3 + 4 H+
-	log_k -30.2
-	delta_h -25 kJ
-	-gamma 0 0
-		#                  Id:	9033303
-		#        log K source:	NIST46.4
-		#      Delta H source:	NIST46.4
-		#T and ionic strength:	 0.00 25.0
+          log_k -30.2
+          delta_h -25 kJ
+          -gamma 0 0
+                    #                  Id:        9033303
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        NIST46.4
+                    #T and ionic strength:         0.00 25.0
 VO2+ + 2 H2O = HVO4-2 + 3 H+
-	log_k -15.9
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	9033302
-		#        log K source:	NIST46.3
-		#      Delta H source:	NIST46.3
-		#T and ionic strength:	 0.00 25.0
+          log_k -15.9
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        9033302
+                    #        log K source:        NIST46.3
+                    #      Delta H source:        NIST46.3
+                    #T and ionic strength:         0.00 25.0
 VO2+ + 2 H2O = H2VO4- + 2 H+
-	log_k -7.3
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	9033301
-		#        log K source:	NIST46.3
-		#      Delta H source:	NIST46.3
-		#T and ionic strength:	 0.00 25.0
+          log_k -7.3
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        9033301
+                    #        log K source:        NIST46.3
+                    #      Delta H source:        NIST46.3
+                    #T and ionic strength:         0.00 25.0
 VO2+ + 2 H2O = H3VO4 + H+
-	log_k -3.3
-	delta_h 44.4759 kJ
-	-gamma 0 0
-		#                  Id:	9033300
-		#        log K source:	MTQ3.11
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	
+          log_k -3.3
+          delta_h 44.4759 kJ
+          -gamma 0 0
+                    #                  Id:        9033300
+                    #        log K source:        MTQ3.11
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:        
 2 VO2+ + 3 H2O = V2O7-4 + 6 H+
-	log_k -31.24
-	delta_h -28 kJ
-	-gamma 0 0
-		#                  Id:	9030020
-		#        log K source:	NIST46.3
-		#      Delta H source:	NIST46.3
-		#T and ionic strength:	 0.00 25.0
+          log_k -31.24
+          delta_h -28 kJ
+          -gamma 0 0
+                    #                  Id:        9030020
+                    #        log K source:        NIST46.3
+                    #      Delta H source:        NIST46.3
+                    #T and ionic strength:         0.00 25.0
 2 VO2+ + 3 H2O = HV2O7-3 + 5 H+
-	log_k -20.67
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	9030021
-		#        log K source:	NIST46.3
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	 0.00 25.0
+          log_k -20.67
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        9030021
+                    #        log K source:        NIST46.3
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:         0.00 25.0
 2 VO2+ + 3 H2O = H3V2O7- + 3 H+
-	log_k -3.79
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	9030022
-		#        log K source:	MTQ3.11
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	
+          log_k -3.79
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        9030022
+                    #        log K source:        MTQ3.11
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:        
 3 VO2+ + 3 H2O = V3O9-3 + 6 H+
-	log_k -15.88
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	9030023
-		#        log K source:	MTQ3.11
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	
+          log_k -15.88
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        9030023
+                    #        log K source:        MTQ3.11
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:        
 4 VO2+ + 4 H2O = V4O12-4 + 8 H+
-	log_k -20.56
-	delta_h -87 kJ
-	-gamma 0 0
-		#                  Id:	9030024
-		#        log K source:	NIST46.3
-		#      Delta H source:	NIST46.3
-		#T and ionic strength:	 0.00 25.0
+          log_k -20.56
+          delta_h -87 kJ
+          -gamma 0 0
+                    #                  Id:        9030024
+                    #        log K source:        NIST46.3
+                    #      Delta H source:        NIST46.3
+                    #T and ionic strength:         0.00 25.0
 10 VO2+ + 8 H2O = V10O28-6 + 16 H+
-	log_k -24.0943
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	9030025
-		#        log K source:	NIST46.4
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	 0.10 20.0
+          log_k -24.0943
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        9030025
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:         0.10 20.0
 10 VO2+ + 8 H2O = HV10O28-5 + 15 H+
-	log_k -15.9076
-	delta_h 90.0397 kJ
-	-gamma 0 0
-		#                  Id:	9030026
-		#        log K source:	NIST46.4
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	 0.10 20.0
+          log_k -15.9076
+          delta_h 90.0397 kJ
+          -gamma 0 0
+                    #                  Id:        9030026
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:         0.10 20.0
 10 VO2+ + 8 H2O = H2V10O28-4 + 14 H+
-	log_k -10.7
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	9030027
-		#        log K source:	NIST46.3
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	 0.00 25.0
+          log_k -10.7
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        9030027
+                    #        log K source:        NIST46.3
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:         0.00 25.0
 Benzoate- + H+ = H(Benzoate)
-	log_k 4.202
-	delta_h -0.4602 kJ
-	-gamma 0 0
-		#                  Id:	3309171
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 4.202
+          delta_h -0.4602 kJ
+          -gamma 0 0
+                    #                  Id:        3309171
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Benzoate- + Pb+2 = Pb(Benzoate)+
-	log_k 2.4
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	6009171
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 2.4
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        6009171
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Benzoate- + Al+3 = Al(Benzoate)+2
-	log_k 2.05
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	309171
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 2.05
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        309171
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Benzoate- + Al+3 + H2O = AlOH(Benzoate)+ + H+
-	log_k -0.56
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	309172
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k -0.56
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        309172
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Benzoate- + Zn+2 = Zn(Benzoate)+
-	log_k 1.7
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	9509171
-		#        log K source:	SCD2.62
-		#      Delta H source:	SCD2.62
-		#T and ionic strength:	
+          log_k 1.7
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        9509171
+                    #        log K source:        SCD2.62
+                    #      Delta H source:        SCD2.62
+                    #T and ionic strength:        
 Benzoate- + Cd+2 = Cd(Benzoate)+
-	log_k 1.8
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	1609171
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 1.8
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        1609171
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 2 Benzoate- + Cd+2 = Cd(Benzoate)2
-	log_k 1.82
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	1609172
-		#        log K source:	SCD2.62
-		#      Delta H source:	SCD2.62
-		#T and ionic strength:	
+          log_k 1.82
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        1609172
+                    #        log K source:        SCD2.62
+                    #      Delta H source:        SCD2.62
+                    #T and ionic strength:        
 Benzoate- + Cu+2 = Cu(Benzoate)+
-	log_k 2.19
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	2319171
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 2.19
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        2319171
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Benzoate- + Ag+ = Ag(Benzoate)
-	log_k 0.91
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	209171
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 0.91
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        209171
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Benzoate- + Ni+2 = Ni(Benzoate)+
-	log_k 1.86
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	5409171
-		#        log K source:	SCD2.62
-		#      Delta H source:	SCD2.62
-		#T and ionic strength:	
+          log_k 1.86
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        5409171
+                    #        log K source:        SCD2.62
+                    #      Delta H source:        SCD2.62
+                    #T and ionic strength:        
 Co+2 + Benzoate- = Co(Benzoate)+
-	log_k 1.0537
-	delta_h 12 kJ
-	-gamma 0 0
-		#                  Id:	2009171
-		#        log K source:	NIST46.4
-		#      Delta H source:	NIST46.4
-		#T and ionic strength:	 0.50 30.0
+          log_k 1.0537
+          delta_h 12 kJ
+          -gamma 0 0
+                    #                  Id:        2009171
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        NIST46.4
+                    #T and ionic strength:         0.50 30.0
 Benzoate- + Mn+2 = Mn(Benzoate)+
-	log_k 2.06
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	4709171
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 2.06
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        4709171
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Benzoate- + Mg+2 = Mg(Benzoate)+
-	log_k 1.26
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	4609171
-		#        log K source:	SCD2.62
-		#      Delta H source:	SCD2.62
-		#T and ionic strength:	
+          log_k 1.26
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        4609171
+                    #        log K source:        SCD2.62
+                    #      Delta H source:        SCD2.62
+                    #T and ionic strength:        
 Benzoate- + Ca+2 = Ca(Benzoate)+
-	log_k 1.55
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	1509171
-		#        log K source:	SCD2.62
-		#      Delta H source:	SCD2.62
-		#T and ionic strength:	
+          log_k 1.55
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        1509171
+                    #        log K source:        SCD2.62
+                    #      Delta H source:        SCD2.62
+                    #T and ionic strength:        
 Phenylacetate- + H+ = H(Phenylacetate)
-	log_k 4.31
-	delta_h 2.1757 kJ
-	-gamma 0 0
-		#                  Id:	3309181
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 4.31
+          delta_h 2.1757 kJ
+          -gamma 0 0
+                    #                  Id:        3309181
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Phenylacetate- + Zn+2 = Zn(Phenylacetate)+
-	log_k 1.57
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	9509181
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 1.57
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        9509181
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Phenylacetate- + Cu+2 = Cu(Phenylacetate)+
-	log_k 1.97
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	2319181
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 1.97
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        2319181
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Co+2 + Phenylacetate- = Co(Phenylacetate)+
-	log_k 0.591
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	2009181
-		#        log K source:	NIST46.4
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	 2.00 25.0
+          log_k 0.591
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        2009181
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:         2.00 25.0
 Co+2 + 2 Phenylacetate- = Co(Phenylacetate)2
-	log_k 0.4765
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	2009182
-		#        log K source:	NIST46.4
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	 2.00 25.0
+          log_k 0.4765
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        2009182
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:         2.00 25.0
 Isophthalate-2 + H+ = H(Isophthalate)-
-	log_k 4.5
-	delta_h 1.6736 kJ
-	-gamma 0 0
-		#                  Id:	3309201
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 4.5
+          delta_h 1.6736 kJ
+          -gamma 0 0
+                    #                  Id:        3309201
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Isophthalate-2 + 2 H+ = H2(Isophthalate)
-	log_k 8
-	delta_h 1.6736 kJ
-	-gamma 0 0
-		#                  Id:	3309202
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 8
+          delta_h 1.6736 kJ
+          -gamma 0 0
+                    #                  Id:        3309202
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Isophthalate-2 + Pb+2 = Pb(Isophthalate)
-	log_k 2.99
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	6009201
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 2.99
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        6009201
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 2 Isophthalate-2 + Pb+2 = Pb(Isophthalate)2-2
-	log_k 4.18
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	6009202
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 4.18
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        6009202
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Isophthalate-2 + Pb+2 + H+ = PbH(Isophthalate)+
-	log_k 6.69
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	6009203
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 6.69
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        6009203
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Isophthalate-2 + Cd+2 = Cd(Isophthalate)
-	log_k 2.15
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	1609201
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 2.15
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        1609201
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 2 Isophthalate-2 + Cd+2 = Cd(Isophthalate)2-2
-	log_k 2.99
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	1609202
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 2.99
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        1609202
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Isophthalate-2 + Cd+2 + H+ = CdH(Isophthalate)+
-	log_k 5.73
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	1609203
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 5.73
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        1609203
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Isophthalate-2 + Ca+2 = Ca(Isophthalate)
-	log_k 2
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	1509200
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 2
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        1509200
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Isophthalate-2 + Ba+2 = Ba(Isophthalate)
-	log_k 1.55
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	1009201
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 1.55
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        1009201
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 H+ + Diethylamine = H(Diethylamine)+
-	log_k 10.933
-	delta_h -53.1368 kJ
-	-gamma 0 0
-		#                  Id:	3309551
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 10.933
+          delta_h -53.1368 kJ
+          -gamma 0 0
+                    #                  Id:        3309551
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Zn+2 + Diethylamine = Zn(Diethylamine)+2
-	log_k 2.74
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	9509551
-		#        log K source:	SCD2.62
-		#      Delta H source:	SCD2.62
-		#T and ionic strength:	
+          log_k 2.74
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        9509551
+                    #        log K source:        SCD2.62
+                    #      Delta H source:        SCD2.62
+                    #T and ionic strength:        
 Zn+2 + 2 Diethylamine = Zn(Diethylamine)2+2
-	log_k 5.27
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	9509552
-		#        log K source:	SCD2.62
-		#      Delta H source:	SCD2.62
-		#T and ionic strength:	
+          log_k 5.27
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        9509552
+                    #        log K source:        SCD2.62
+                    #      Delta H source:        SCD2.62
+                    #T and ionic strength:        
 Zn+2 + 3 Diethylamine = Zn(Diethylamine)3+2
-	log_k 7.71
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	9509553
-		#        log K source:	SCD2.62
-		#      Delta H source:	SCD2.62
-		#T and ionic strength:	
+          log_k 7.71
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        9509553
+                    #        log K source:        SCD2.62
+                    #      Delta H source:        SCD2.62
+                    #T and ionic strength:        
 Zn+2 + 4 Diethylamine = Zn(Diethylamine)4+2
-	log_k 9.84
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	9509554
-		#        log K source:	SCD2.62
-		#      Delta H source:	SCD2.62
-		#T and ionic strength:	
+          log_k 9.84
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        9509554
+                    #        log K source:        SCD2.62
+                    #      Delta H source:        SCD2.62
+                    #T and ionic strength:        
 Cd+2 + Diethylamine = Cd(Diethylamine)+2
-	log_k 2.73
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	1609551
-		#        log K source:	SCD2.62
-		#      Delta H source:	SCD2.62
-		#T and ionic strength:	
+          log_k 2.73
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        1609551
+                    #        log K source:        SCD2.62
+                    #      Delta H source:        SCD2.62
+                    #T and ionic strength:        
 Cd+2 + 2 Diethylamine = Cd(Diethylamine)2+2
-	log_k 4.86
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	1609552
-		#        log K source:	SCD2.62
-		#      Delta H source:	SCD2.62
-		#T and ionic strength:	
+          log_k 4.86
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        1609552
+                    #        log K source:        SCD2.62
+                    #      Delta H source:        SCD2.62
+                    #T and ionic strength:        
 Cd+2 + 3 Diethylamine = Cd(Diethylamine)3+2
-	log_k 6.37
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	1609553
-		#        log K source:	SCD2.62
-		#      Delta H source:	SCD2.62
-		#T and ionic strength:	
+          log_k 6.37
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        1609553
+                    #        log K source:        SCD2.62
+                    #      Delta H source:        SCD2.62
+                    #T and ionic strength:        
 Cd+2 + 4 Diethylamine = Cd(Diethylamine)4+2
-	log_k 7.32
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	1609554
-		#        log K source:	SCD2.62
-		#      Delta H source:	SCD2.62
-		#T and ionic strength:	
+          log_k 7.32
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        1609554
+                    #        log K source:        SCD2.62
+                    #      Delta H source:        SCD2.62
+                    #T and ionic strength:        
 Ag+ + Diethylamine = Ag(Diethylamine)+
-	log_k 2.98
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	209551
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 2.98
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        209551
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Ag+ + 2 Diethylamine = Ag(Diethylamine)2+
-	log_k 6.38
-	delta_h -44.7688 kJ
-	-gamma 0 0
-		#                  Id:	209552
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 6.38
+          delta_h -44.7688 kJ
+          -gamma 0 0
+                    #                  Id:        209552
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Ni+2 + Diethylamine = Ni(Diethylamine)+2
-	log_k 2.78
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	5409551
-		#        log K source:	SCD2.62
-		#      Delta H source:	SCD2.62
-		#T and ionic strength:	
+          log_k 2.78
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        5409551
+                    #        log K source:        SCD2.62
+                    #      Delta H source:        SCD2.62
+                    #T and ionic strength:        
 Ni+2 + 2 Diethylamine = Ni(Diethylamine)2+2
-	log_k 4.97
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	5409552
-		#        log K source:	SCD2.62
-		#      Delta H source:	SCD2.62
-		#T and ionic strength:	
+          log_k 4.97
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        5409552
+                    #        log K source:        SCD2.62
+                    #      Delta H source:        SCD2.62
+                    #T and ionic strength:        
 Ni+2 + 3 Diethylamine = Ni(Diethylamine)3+2
-	log_k 6.72
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	5409553
-		#        log K source:	SCD2.62
-		#      Delta H source:	SCD2.62
-		#T and ionic strength:	
+          log_k 6.72
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        5409553
+                    #        log K source:        SCD2.62
+                    #      Delta H source:        SCD2.62
+                    #T and ionic strength:        
 Ni+2 + 4 Diethylamine = Ni(Diethylamine)4+2
-	log_k 7.93
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	5409554
-		#        log K source:	SCD2.62
-		#      Delta H source:	SCD2.62
-		#T and ionic strength:	
+          log_k 7.93
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        5409554
+                    #        log K source:        SCD2.62
+                    #      Delta H source:        SCD2.62
+                    #T and ionic strength:        
 Ni+2 + 5 Diethylamine = Ni(Diethylamine)5+2
-	log_k 8.87
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	5409555
-		#        log K source:	SCD2.62
-		#      Delta H source:	SCD2.62
-		#T and ionic strength:	
+          log_k 8.87
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        5409555
+                    #        log K source:        SCD2.62
+                    #      Delta H source:        SCD2.62
+                    #T and ionic strength:        
 H+ + Butylamine = H(Butylamine)+
-	log_k 10.64
-	delta_h -58.2831 kJ
-	-gamma 0 0
-		#                  Id:	3309561
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 10.64
+          delta_h -58.2831 kJ
+          -gamma 0 0
+                    #                  Id:        3309561
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Hg(OH)2 + Butylamine + 2 H+ = Hg(Butylamine)+2 + 2 H2O
-	log_k 14.84
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	3619561
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 14.84
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        3619561
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Hg(OH)2 + 2 Butylamine + 2 H+ = Hg(Butylamine)2+2 + 2 H2O
-	log_k 24.24
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	3619562
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 24.24
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        3619562
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Hg(OH)2 + 3 Butylamine + 2 H+ = Hg(Butylamine)3+2 + 2 H2O
-	log_k 25.1
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	3619563
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 25.1
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        3619563
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Hg(OH)2 + 4 Butylamine + 2 H+ = Hg(Butylamine)4+2 + 2 H2O
-	log_k 26.1
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	3619564
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 26.1
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        3619564
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Ag+ + Butylamine = Ag(Butylamine)+
-	log_k 3.42
-	delta_h -16.736 kJ
-	-gamma 0 0
-		#                  Id:	209561
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 3.42
+          delta_h -16.736 kJ
+          -gamma 0 0
+                    #                  Id:        209561
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Ag+ + 2 Butylamine = Ag(Butylamine)2+
-	log_k 7.47
-	delta_h -52.7184 kJ
-	-gamma 0 0
-		#                  Id:	209562
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 7.47
+          delta_h -52.7184 kJ
+          -gamma 0 0
+                    #                  Id:        209562
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 H+ + Methylamine = H(Methylamine)+
-	log_k 10.64
-	delta_h -55.2288 kJ
-	-gamma 0 0
-		#                  Id:	3309581
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 10.64
+          delta_h -55.2288 kJ
+          -gamma 0 0
+                    #                  Id:        3309581
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Cd+2 + Methylamine = Cd(Methylamine)+2
-	log_k 2.75
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	1609581
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 2.75
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        1609581
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Cd+2 + 2 Methylamine = Cd(Methylamine)2+2
-	log_k 4.81
-	delta_h -29.288 kJ
-	-gamma 0 0
-		#                  Id:	1609582
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 4.81
+          delta_h -29.288 kJ
+          -gamma 0 0
+                    #                  Id:        1609582
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Cd+2 + 3 Methylamine = Cd(Methylamine)3+2
-	log_k 5.94
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	1609583
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 5.94
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        1609583
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Cd+2 + 4 Methylamine = Cd(Methylamine)4+2
-	log_k 6.55
-	delta_h -58.576 kJ
-	-gamma 0 0
-		#                  Id:	1609584
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 6.55
+          delta_h -58.576 kJ
+          -gamma 0 0
+                    #                  Id:        1609584
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Hg(OH)2 + Methylamine + 2 H+ = Hg(Methylamine)+2 + 2 H2O
-	log_k 14.76
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	3619581
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 14.76
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        3619581
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Hg(OH)2 + 2 Methylamine + 2 H+ = Hg(Methylamine)2+2 + 2 H2O
-	log_k 23.96
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	3619582
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 23.96
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        3619582
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Hg(OH)2 + 3 Methylamine + 2 H+ = Hg(Methylamine)3+2 + 2 H2O
-	log_k 24.3
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	3619583
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 24.3
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        3619583
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Hg(OH)2 + 4 Methylamine + 2 H+ = Hg(Methylamine)4+2 + 2 H2O
-	log_k 24.6
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	3619584
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 24.6
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        3619584
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Cu+2 + Methylamine = Cu(Methylamine)+2
-	log_k 4.11
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	2319581
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 4.11
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        2319581
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Cu+2 + 2 Methylamine = Cu(Methylamine)2+2
-	log_k 7.51
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	2319582
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 7.51
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        2319582
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Cu+2 + 3 Methylamine = Cu(Methylamine)3+2
-	log_k 10.21
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	2319583
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 10.21
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        2319583
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Cu+2 + 4 Methylamine = Cu(Methylamine)4+2
-	log_k 12.08
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	2319584
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 12.08
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        2319584
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Ag+ + Methylamine = Ag(Methylamine)+
-	log_k 3.07
-	delta_h -12.552 kJ
-	-gamma 0 0
-		#                  Id:	209581
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 3.07
+          delta_h -12.552 kJ
+          -gamma 0 0
+                    #                  Id:        209581
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Ag+ + 2 Methylamine = Ag(Methylamine)2+
-	log_k 6.89
-	delta_h -48.9528 kJ
-	-gamma 0 0
-		#                  Id:	209582
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 6.89
+          delta_h -48.9528 kJ
+          -gamma 0 0
+                    #                  Id:        209582
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Ni+2 + Methylamine = Ni(Methylamine)+2
-	log_k 2.23
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	5409581
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 2.23
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        5409581
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 H+ + Dimethylamine = H(Dimethylamine)+
-	log_k 10.774
-	delta_h -50.208 kJ
-	-gamma 0 0
-		#                  Id:	3309591
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 10.774
+          delta_h -50.208 kJ
+          -gamma 0 0
+                    #                  Id:        3309591
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Ag+ + 2 Dimethylamine = Ag(Dimethylamine)2+
-	log_k 5.37
-	delta_h -40.5848 kJ
-	-gamma 0 0
-		#                  Id:	209591
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 5.37
+          delta_h -40.5848 kJ
+          -gamma 0 0
+                    #                  Id:        209591
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Ni+2 + Dimethylamine = Ni(Dimethylamine)+2
-	log_k 1.47
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	5409591
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 1.47
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        5409591
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 H+ + Hexylamine = H(Hexylamine)+
-	log_k 10.63
-	delta_h -58.576 kJ
-	-gamma 0 0
-		#                  Id:	3309611
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 10.63
+          delta_h -58.576 kJ
+          -gamma 0 0
+                    #                  Id:        3309611
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Ag+ + Hexylamine = Ag(Hexylamine)+
-	log_k 3.54
-	delta_h -25.104 kJ
-	-gamma 0 0
-		#                  Id:	209611
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 3.54
+          delta_h -25.104 kJ
+          -gamma 0 0
+                    #                  Id:        209611
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Ag+ + 2 Hexylamine = Ag(Hexylamine)2+
-	log_k 7.55
-	delta_h -53.1368 kJ
-	-gamma 0 0
-		#                  Id:	209612
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 7.55
+          delta_h -53.1368 kJ
+          -gamma 0 0
+                    #                  Id:        209612
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 H+ + Ethylenediamine = H(Ethylenediamine)+
-	log_k 9.928
-	delta_h -49.7896 kJ
-	-gamma 0 0
-		#                  Id:	3309631
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 9.928
+          delta_h -49.7896 kJ
+          -gamma 0 0
+                    #                  Id:        3309631
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 2 H+ + Ethylenediamine = H2(Ethylenediamine)+2
-	log_k 16.776
-	delta_h -95.3952 kJ
-	-gamma 0 0
-		#                  Id:	3309632
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 16.776
+          delta_h -95.3952 kJ
+          -gamma 0 0
+                    #                  Id:        3309632
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Pb+2 + Ethylenediamine = Pb(Ethylenediamine)+2
-	log_k 5.04
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	6009631
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 5.04
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        6009631
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Pb+2 + 2 Ethylenediamine = Pb(Ethylenediamine)2+2
-	log_k 8.5
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	6009632
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 8.5
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        6009632
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Zn+2 + Ethylenediamine = Zn(Ethylenediamine)+2
-	log_k 5.66
-	delta_h -29.288 kJ
-	-gamma 0 0
-		#                  Id:	9509631
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 5.66
+          delta_h -29.288 kJ
+          -gamma 0 0
+                    #                  Id:        9509631
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Zn+2 + 2 Ethylenediamine = Zn(Ethylenediamine)2+2
-	log_k 10.6
-	delta_h -48.116 kJ
-	-gamma 0 0
-		#                  Id:	9509632
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 10.6
+          delta_h -48.116 kJ
+          -gamma 0 0
+                    #                  Id:        9509632
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Zn+2 + 3 Ethylenediamine = Zn(Ethylenediamine)3+2
-	log_k 13.9
-	delta_h -71.5464 kJ
-	-gamma 0 0
-		#                  Id:	9509633
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 13.9
+          delta_h -71.5464 kJ
+          -gamma 0 0
+                    #                  Id:        9509633
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Cd+2 + Ethylenediamine = Cd(Ethylenediamine)+2
-	log_k 5.41
-	delta_h -28.4512 kJ
-	-gamma 0 0
-		#                  Id:	1609631
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 5.41
+          delta_h -28.4512 kJ
+          -gamma 0 0
+                    #                  Id:        1609631
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Cd+2 + 2 Ethylenediamine = Cd(Ethylenediamine)2+2
-	log_k 9.9
-	delta_h -55.6472 kJ
-	-gamma 0 0
-		#                  Id:	1609632
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 9.9
+          delta_h -55.6472 kJ
+          -gamma 0 0
+                    #                  Id:        1609632
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Cd+2 + 3 Ethylenediamine = Cd(Ethylenediamine)3+2
-	log_k 11.6
-	delta_h -82.4248 kJ
-	-gamma 0 0
-		#                  Id:	1609633
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 11.6
+          delta_h -82.4248 kJ
+          -gamma 0 0
+                    #                  Id:        1609633
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Hg(OH)2 + Ethylenediamine + 2 H+ = Hg(Ethylenediamine)+2 + 2 H2O
-	log_k 20.4
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	3619631
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 20.4
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        3619631
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Hg(OH)2 + 2 Ethylenediamine + 2 H+ = Hg(Ethylenediamine)2+2 + 2 H2O
-	log_k 29.3
-	delta_h -173.218 kJ
-	-gamma 0 0
-		#                  Id:	3619632
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 29.3
+          delta_h -173.218 kJ
+          -gamma 0 0
+                    #                  Id:        3619632
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Hg(OH)2 + 2 Ethylenediamine + 3 H+ = HgH(Ethylenediamine)2+3 + 2 H2O
-	log_k 34.7
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	3619633
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 34.7
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        3619633
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Cu+ + 2 Ethylenediamine = Cu(Ethylenediamine)2+
-	log_k 11.2
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	2309631
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 11.2
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        2309631
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Cu+2 + Ethylenediamine = Cu(Ethylenediamine)+2
-	log_k 10.5
-	delta_h -52.7184 kJ
-	-gamma 0 0
-		#                  Id:	2319631
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 10.5
+          delta_h -52.7184 kJ
+          -gamma 0 0
+                    #                  Id:        2319631
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Cu+2 + 2 Ethylenediamine = Cu(Ethylenediamine)2+2
-	log_k 19.6
-	delta_h -105.437 kJ
-	-gamma 0 0
-		#                  Id:	2319632
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 19.6
+          delta_h -105.437 kJ
+          -gamma 0 0
+                    #                  Id:        2319632
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Ag+ + Ethylenediamine = Ag(Ethylenediamine)+
-	log_k 4.6
-	delta_h -48.9528 kJ
-	-gamma 0 0
-		#                  Id:	209631
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 4.6
+          delta_h -48.9528 kJ
+          -gamma 0 0
+                    #                  Id:        209631
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Ag+ + 2 Ethylenediamine = Ag(Ethylenediamine)2+
-	log_k 7.5
-	delta_h -52.3 kJ
-	-gamma 0 0
-		#                  Id:	209632
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 7.5
+          delta_h -52.3 kJ
+          -gamma 0 0
+                    #                  Id:        209632
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Ag+ + Ethylenediamine + H+ = AgH(Ethylenediamine)+2
-	log_k 11.99
-	delta_h -75.312 kJ
-	-gamma 0 0
-		#                  Id:	209633
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 11.99
+          delta_h -75.312 kJ
+          -gamma 0 0
+                    #                  Id:        209633
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 2 Ag+ + Ethylenediamine = Ag2(Ethylenediamine)+2
-	log_k 6.5
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	209634
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 6.5
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        209634
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 2 Ag+ + 2 Ethylenediamine = Ag2(Ethylenediamine)2+2
-	log_k 12.7
-	delta_h -97.0688 kJ
-	-gamma 0 0
-		#                  Id:	209635
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 12.7
+          delta_h -97.0688 kJ
+          -gamma 0 0
+                    #                  Id:        209635
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Ag+ + 2 Ethylenediamine + 2 H+ = Ag(HEthylenediamine)2+3
-	log_k 24
-	delta_h -150.206 kJ
-	-gamma 0 0
-		#                  Id:	209636
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 24
+          delta_h -150.206 kJ
+          -gamma 0 0
+                    #                  Id:        209636
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Ag+ + 2 Ethylenediamine + H+ = AgH(Ethylenediamine)2+2
-	log_k 8.4
-	delta_h -47.6976 kJ
-	-gamma 0 0
-		#                  Id:	209637
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 8.4
+          delta_h -47.6976 kJ
+          -gamma 0 0
+                    #                  Id:        209637
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Ni+2 + Ethylenediamine = Ni(Ethylenediamine)+2
-	log_k 7.32
-	delta_h -37.656 kJ
-	-gamma 0 0
-		#                  Id:	5409631
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 7.32
+          delta_h -37.656 kJ
+          -gamma 0 0
+                    #                  Id:        5409631
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Ni+2 + 2 Ethylenediamine = Ni(Ethylenediamine)2+2
-	log_k 13.5
-	delta_h -76.5672 kJ
-	-gamma 0 0
-		#                  Id:	5409632
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 13.5
+          delta_h -76.5672 kJ
+          -gamma 0 0
+                    #                  Id:        5409632
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Ni+2 + 3 Ethylenediamine = Ni(Ethylenediamine)3+2
-	log_k 17.6
-	delta_h -117.152 kJ
-	-gamma 0 0
-		#                  Id:	5409633
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 17.6
+          delta_h -117.152 kJ
+          -gamma 0 0
+                    #                  Id:        5409633
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Co+2 + Ethylenediamine = Co(Ethylenediamine)+2
-	log_k 5.5
-	delta_h -28 kJ
-	-gamma 0 0
-		#                  Id:	2009631
-		#        log K source:	NIST46.4
-		#      Delta H source:	NIST46.4
-		#T and ionic strength:	 0.10 25.0
+          log_k 5.5
+          delta_h -28 kJ
+          -gamma 0 0
+                    #                  Id:        2009631
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        NIST46.4
+                    #T and ionic strength:         0.10 25.0
 Co+2 + 2 Ethylenediamine = Co(Ethylenediamine)2+2
-	log_k 10.1
-	delta_h -58.5 kJ
-	-gamma 0 0
-		#                  Id:	2009632
-		#        log K source:	NIST46.4
-		#      Delta H source:	NIST46.4
-		#T and ionic strength:	 0.10 25.0
+          log_k 10.1
+          delta_h -58.5 kJ
+          -gamma 0 0
+                    #                  Id:        2009632
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        NIST46.4
+                    #T and ionic strength:         0.10 25.0
 Co+2 + 3 Ethylenediamine = Co(Ethylenediamine)3+2
-	log_k 13.2
-	delta_h -92.8 kJ
-	-gamma 0 0
-		#                  Id:	2009633
-		#        log K source:	NIST46.4
-		#      Delta H source:	NIST46.4
-		#T and ionic strength:	 0.10 25.0
+          log_k 13.2
+          delta_h -92.8 kJ
+          -gamma 0 0
+                    #                  Id:        2009633
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        NIST46.4
+                    #T and ionic strength:         0.10 25.0
 Co+3 + 2 Ethylenediamine = Co(Ethylenediamine)2+3
-	log_k 34.7
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	2019631
-		#        log K source:	NIST46.4
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	 1.00 25.0
+          log_k 34.7
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        2019631
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:         1.00 25.0
 Co+3 + 3 Ethylenediamine = Co(Ethylenediamine)3+3
-	log_k 48.69
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	2019632
-		#        log K source:	NIST46.4
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	 1.50 30.0
+          log_k 48.69
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        2019632
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:         1.50 30.0
 Fe+2 + Ethylenediamine = Fe(Ethylenediamine)+2
-	log_k 4.26
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	2809631
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 4.26
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        2809631
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Fe+2 + 2 Ethylenediamine = Fe(Ethylenediamine)2+2
-	log_k 7.73
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	2809632
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 7.73
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        2809632
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Fe+2 + 3 Ethylenediamine = Fe(Ethylenediamine)3+2
-	log_k 10.17
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	2809633
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 10.17
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        2809633
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Mn+2 + Ethylenediamine = Mn(Ethylenediamine)+2
-	log_k 2.74
-	delta_h -11.7152 kJ
-	-gamma 0 0
-		#                  Id:	4709631
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 2.74
+          delta_h -11.7152 kJ
+          -gamma 0 0
+                    #                  Id:        4709631
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Mn+2 + 2 Ethylenediamine = Mn(Ethylenediamine)2+2
-	log_k 4.8
-	delta_h -25.104 kJ
-	-gamma 0 0
-		#                  Id:	4709632
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 4.8
+          delta_h -25.104 kJ
+          -gamma 0 0
+                    #                  Id:        4709632
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Cr(OH)2+ + 2 Ethylenediamine + 2 H+ = Cr(Ethylenediamine)2+3 + 2 H2O
-	log_k 22.57
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	2119631
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 22.57
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        2119631
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Cr(OH)2+ + 3 Ethylenediamine + 2 H+ = Cr(Ethylenediamine)3+3 + 2 H2O
-	log_k 29
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	2119632
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 29
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        2119632
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Mg+2 + Ethylenediamine = Mg(Ethylenediamine)+2
-	log_k 0.37
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	4609631
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 0.37
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        4609631
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Ca+2 + Ethylenediamine = Ca(Ethylenediamine)+2
-	log_k 0.11
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	1509631
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 0.11
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        1509631
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 H+ + Propylamine = H(Propylamine)+
-	log_k 10.566
-	delta_h -57.53 kJ
-	-gamma 0 0
-		#                  Id:	3309641
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 10.566
+          delta_h -57.53 kJ
+          -gamma 0 0
+                    #                  Id:        3309641
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Zn+2 + Propylamine = Zn(Propylamine)+2
-	log_k 2.42
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	9509641
-		#        log K source:	SCD2.62
-		#      Delta H source:	SCD2.62
-		#T and ionic strength:	
+          log_k 2.42
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        9509641
+                    #        log K source:        SCD2.62
+                    #      Delta H source:        SCD2.62
+                    #T and ionic strength:        
 Zn+2 + 2 Propylamine = Zn(Propylamine)2+2
-	log_k 4.85
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	9509642
-		#        log K source:	SCD2.62
-		#      Delta H source:	SCD2.62
-		#T and ionic strength:	
+          log_k 4.85
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        9509642
+                    #        log K source:        SCD2.62
+                    #      Delta H source:        SCD2.62
+                    #T and ionic strength:        
 Zn+2 + 3 Propylamine = Zn(Propylamine)3+2
-	log_k 7.38
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	9509643
-		#        log K source:	SCD2.62
-		#      Delta H source:	SCD2.62
-		#T and ionic strength:	
+          log_k 7.38
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        9509643
+                    #        log K source:        SCD2.62
+                    #      Delta H source:        SCD2.62
+                    #T and ionic strength:        
 Zn+2 + 4 Propylamine = Zn(Propylamine)4+2
-	log_k 9.49
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	9509644
-		#        log K source:	SCD2.62
-		#      Delta H source:	SCD2.62
-		#T and ionic strength:	
+          log_k 9.49
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        9509644
+                    #        log K source:        SCD2.62
+                    #      Delta H source:        SCD2.62
+                    #T and ionic strength:        
 Cd+2 + Propylamine = Cd(Propylamine)+2
-	log_k 2.62
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	1609641
-		#        log K source:	SCD2.62
-		#      Delta H source:	SCD2.62
-		#T and ionic strength:	
+          log_k 2.62
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        1609641
+                    #        log K source:        SCD2.62
+                    #      Delta H source:        SCD2.62
+                    #T and ionic strength:        
 Cd+2 + 2 Propylamine = Cd(Propylamine)2+2
-	log_k 4.64
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	1609642
-		#        log K source:	SCD2.62
-		#      Delta H source:	SCD2.62
-		#T and ionic strength:	
+          log_k 4.64
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        1609642
+                    #        log K source:        SCD2.62
+                    #      Delta H source:        SCD2.62
+                    #T and ionic strength:        
 Cd+2 + 3 Propylamine = Cd(Propylamine)3+2
-	log_k 6.03
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	1609643
-		#        log K source:	SCD2.62
-		#      Delta H source:	SCD2.62
-		#T and ionic strength:	
+          log_k 6.03
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        1609643
+                    #        log K source:        SCD2.62
+                    #      Delta H source:        SCD2.62
+                    #T and ionic strength:        
 Ag+ + Propylamine = Ag(Propylamine)+
-	log_k 3.45
-	delta_h -12.552 kJ
-	-gamma 0 0
-		#                  Id:	209641
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 3.45
+          delta_h -12.552 kJ
+          -gamma 0 0
+                    #                  Id:        209641
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Ag+ + 2 Propylamine = Ag(Propylamine)2+
-	log_k 7.44
-	delta_h -53.1368 kJ
-	-gamma 0 0
-		#                  Id:	209642
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 7.44
+          delta_h -53.1368 kJ
+          -gamma 0 0
+                    #                  Id:        209642
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Ni+2 + Propylamine = Ni(Propylamine)+2
-	log_k 2.81
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	5409641
-		#        log K source:	SCD2.62
-		#      Delta H source:	SCD2.62
-		#T and ionic strength:	
+          log_k 2.81
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        5409641
+                    #        log K source:        SCD2.62
+                    #      Delta H source:        SCD2.62
+                    #T and ionic strength:        
 Ni+2 + 2 Propylamine = Ni(Propylamine)2+2
-	log_k 5.02
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	5409642
-		#        log K source:	SCD2.62
-		#      Delta H source:	SCD2.62
-		#T and ionic strength:	
+          log_k 5.02
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        5409642
+                    #        log K source:        SCD2.62
+                    #      Delta H source:        SCD2.62
+                    #T and ionic strength:        
 Ni+2 + 3 Propylamine = Ni(Propylamine)3+2
-	log_k 6.79
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	5409643
-		#        log K source:	SCD2.62
-		#      Delta H source:	SCD2.62
-		#T and ionic strength:	
+          log_k 6.79
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        5409643
+                    #        log K source:        SCD2.62
+                    #      Delta H source:        SCD2.62
+                    #T and ionic strength:        
 Ni+2 + 4 Propylamine = Ni(Propylamine)4+2
-	log_k 8.31
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	5409644
-		#        log K source:	SCD2.62
-		#      Delta H source:	SCD2.62
-		#T and ionic strength:	
+          log_k 8.31
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        5409644
+                    #        log K source:        SCD2.62
+                    #      Delta H source:        SCD2.62
+                    #T and ionic strength:        
 H+ + Isopropylamine = H(Isopropylamine)+
-	log_k 10.67
-	delta_h -58.3668 kJ
-	-gamma 0 0
-		#                  Id:	3309651
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 10.67
+          delta_h -58.3668 kJ
+          -gamma 0 0
+                    #                  Id:        3309651
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Zn+2 + Isopropylamine = Zn(Isopropylamine)+2
-	log_k 2.37
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	9509651
-		#        log K source:	SCD2.62
-		#      Delta H source:	SCD2.62
-		#T and ionic strength:	
+          log_k 2.37
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        9509651
+                    #        log K source:        SCD2.62
+                    #      Delta H source:        SCD2.62
+                    #T and ionic strength:        
 Zn+2 + 2 Isopropylamine = Zn(Isopropylamine)2+2
-	log_k 4.67
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	9509652
-		#        log K source:	SCD2.62
-		#      Delta H source:	SCD2.62
-		#T and ionic strength:	
+          log_k 4.67
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        9509652
+                    #        log K source:        SCD2.62
+                    #      Delta H source:        SCD2.62
+                    #T and ionic strength:        
 Zn+2 + 3 Isopropylamine = Zn(Isopropylamine)3+2
-	log_k 7.14
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	9509653
-		#        log K source:	SCD2.62
-		#      Delta H source:	SCD2.62
-		#T and ionic strength:	
+          log_k 7.14
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        9509653
+                    #        log K source:        SCD2.62
+                    #      Delta H source:        SCD2.62
+                    #T and ionic strength:        
 Zn+2 + 4 Isopropylamine = Zn(Isopropylamine)4+2
-	log_k 9.44
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	9509654
-		#        log K source:	SCD2.62
-		#      Delta H source:	SCD2.62
-		#T and ionic strength:	
+          log_k 9.44
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        9509654
+                    #        log K source:        SCD2.62
+                    #      Delta H source:        SCD2.62
+                    #T and ionic strength:        
 Cd+2 + Isopropylamine = Cd(Isopropylamine)+2
-	log_k 2.55
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	1609651
-		#        log K source:	SCD2.62
-		#      Delta H source:	SCD2.62
-		#T and ionic strength:	
+          log_k 2.55
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        1609651
+                    #        log K source:        SCD2.62
+                    #      Delta H source:        SCD2.62
+                    #T and ionic strength:        
 Cd+2 + 2 Isopropylamine = Cd(Isopropylamine)2+2
-	log_k 4.57
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	1609652
-		#        log K source:	SCD2.62
-		#      Delta H source:	SCD2.62
-		#T and ionic strength:	
+          log_k 4.57
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        1609652
+                    #        log K source:        SCD2.62
+                    #      Delta H source:        SCD2.62
+                    #T and ionic strength:        
 Cd+2 + 3 Isopropylamine = Cd(Isopropylamine)3+2
-	log_k 6.07
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	1609653
-		#        log K source:	SCD2.62
-		#      Delta H source:	SCD2.62
-		#T and ionic strength:	
+          log_k 6.07
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        1609653
+                    #        log K source:        SCD2.62
+                    #      Delta H source:        SCD2.62
+                    #T and ionic strength:        
 Cd+2 + 4 Isopropylamine = Cd(Isopropylamine)4+2
-	log_k 6.9
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	1609654
-		#        log K source:	SCD2.62
-		#      Delta H source:	SCD2.62
-		#T and ionic strength:	
+          log_k 6.9
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        1609654
+                    #        log K source:        SCD2.62
+                    #      Delta H source:        SCD2.62
+                    #T and ionic strength:        
 Hg(OH)2 + Isopropylamine + 2 H+ = Hg(Isopropylamine)+2 + 2 H2O
-	log_k 14.85
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	3619651
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 14.85
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        3619651
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Hg(OH)2 + 2 Isopropylamine + 2 H+ = Hg(Isopropylamine)2+2 + 2 H2O
-	log_k 24.37
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	3619652
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 24.37
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        3619652
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Ag+ + Isopropylamine = Ag(Isopropylamine)+
-	log_k 3.67
-	delta_h -23.8488 kJ
-	-gamma 0 0
-		#                  Id:	209651
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 3.67
+          delta_h -23.8488 kJ
+          -gamma 0 0
+                    #                  Id:        209651
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Ag+ + 2 Isopropylamine = Ag(Isopropylamine)2+
-	log_k 7.77
-	delta_h -59.8312 kJ
-	-gamma 0 0
-		#                  Id:	209652
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 7.77
+          delta_h -59.8312 kJ
+          -gamma 0 0
+                    #                  Id:        209652
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Ni+2 + Isopropylamine = Ni(Isopropylamine)+2
-	log_k 2.71
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	5409651
-		#        log K source:	SCD2.62
-		#      Delta H source:	SCD2.62
-		#T and ionic strength:	
+          log_k 2.71
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        5409651
+                    #        log K source:        SCD2.62
+                    #      Delta H source:        SCD2.62
+                    #T and ionic strength:        
 Ni+2 + 2 Isopropylamine = Ni(Isopropylamine)2+2
-	log_k 4.86
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	5409652
-		#        log K source:	SCD2.62
-		#      Delta H source:	SCD2.62
-		#T and ionic strength:	
+          log_k 4.86
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        5409652
+                    #        log K source:        SCD2.62
+                    #      Delta H source:        SCD2.62
+                    #T and ionic strength:        
 Ni+2 + 3 Isopropylamine = Ni(Isopropylamine)3+2
-	log_k 6.57
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	5409653
-		#        log K source:	SCD2.62
-		#      Delta H source:	SCD2.62
-		#T and ionic strength:	
+          log_k 6.57
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        5409653
+                    #        log K source:        SCD2.62
+                    #      Delta H source:        SCD2.62
+                    #T and ionic strength:        
 Ni+2 + 4 Isopropylamine = Ni(Isopropylamine)4+2
-	log_k 7.83
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	5409654
-		#        log K source:	SCD2.62
-		#      Delta H source:	SCD2.62
-		#T and ionic strength:	
+          log_k 7.83
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        5409654
+                    #        log K source:        SCD2.62
+                    #      Delta H source:        SCD2.62
+                    #T and ionic strength:        
 Ni+2 + 5 Isopropylamine = Ni(Isopropylamine)5+2
-	log_k 8.43
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	5409655
-		#        log K source:	SCD2.62
-		#      Delta H source:	SCD2.62
-		#T and ionic strength:	
+          log_k 8.43
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        5409655
+                    #        log K source:        SCD2.62
+                    #      Delta H source:        SCD2.62
+                    #T and ionic strength:        
 H+ + Trimethylamine = H(Trimethylamine)+
-	log_k 9.8
-	delta_h -36.8192 kJ
-	-gamma 0 0
-		#                  Id:	3309661
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 9.8
+          delta_h -36.8192 kJ
+          -gamma 0 0
+                    #                  Id:        3309661
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Ag+ + Trimethylamine = Ag(Trimethylamine)+
-	log_k 1.701
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	209661
-		#        log K source:	SCD2.62
-		#      Delta H source:	SCD2.62
-		#T and ionic strength:	
+          log_k 1.701
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        209661
+                    #        log K source:        SCD2.62
+                    #      Delta H source:        SCD2.62
+                    #T and ionic strength:        
 H+ + Citrate-3 = H(Citrate)-2
-	log_k 6.396
-	delta_h 3.3472 kJ
-	-gamma 0 0
-		#                  Id:	3309671
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 6.396
+          delta_h 3.3472 kJ
+          -gamma 0 0
+                    #                  Id:        3309671
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 2 H+ + Citrate-3 = H2(Citrate)-
-	log_k 11.157
-	delta_h 1.297 kJ
-	-gamma 0 0
-		#                  Id:	3309672
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 11.157
+          delta_h 1.297 kJ
+          -gamma 0 0
+                    #                  Id:        3309672
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 3 H+ + Citrate-3 = H3(Citrate)
-	log_k 14.285
-	delta_h -2.7614 kJ
-	-gamma 0 0
-		#                  Id:	3309673
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 14.285
+          delta_h -2.7614 kJ
+          -gamma 0 0
+                    #                  Id:        3309673
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Pb+2 + Citrate-3 = Pb(Citrate)-
-	log_k 7.27
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	6009671
-		#        log K source:	SCD2.62
-		#      Delta H source:	SCD2.62
-		#T and ionic strength:	
+          log_k 7.27
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        6009671
+                    #        log K source:        SCD2.62
+                    #      Delta H source:        SCD2.62
+                    #T and ionic strength:        
 Pb+2 + 2 Citrate-3 = Pb(Citrate)2-4
-	log_k 6.53
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	6009672
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 6.53
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        6009672
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Al+3 + Citrate-3 = Al(Citrate)
-	log_k 9.97
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	309671
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 9.97
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        309671
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Al+3 + 2 Citrate-3 = Al(Citrate)2-3
-	log_k 14.8
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	309672
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 14.8
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        309672
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Al+3 + Citrate-3 + H+ = AlH(Citrate)+
-	log_k 12.85
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	309673
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 12.85
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        309673
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Tl+ + Citrate-3 = Tl(Citrate)-2
-	log_k 1.48
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	8709671
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 1.48
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        8709671
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Zn+2 + Citrate-3 = Zn(Citrate)-
-	log_k 6.21
-	delta_h 8.368 kJ
-	-gamma 0 0
-		#                  Id:	9509671
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 6.21
+          delta_h 8.368 kJ
+          -gamma 0 0
+                    #                  Id:        9509671
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Zn+2 + 2 Citrate-3 = Zn(Citrate)2-4
-	log_k 7.4
-	delta_h 25.104 kJ
-	-gamma 0 0
-		#                  Id:	9509672
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 7.4
+          delta_h 25.104 kJ
+          -gamma 0 0
+                    #                  Id:        9509672
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Zn+2 + Citrate-3 + H+ = ZnH(Citrate)
-	log_k 10.2
-	delta_h 3.3472 kJ
-	-gamma 0 0
-		#                  Id:	9509673
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 10.2
+          delta_h 3.3472 kJ
+          -gamma 0 0
+                    #                  Id:        9509673
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Zn+2 + Citrate-3 + 2 H+ = ZnH2(Citrate)+
-	log_k 12.84
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	9509674
-		#        log K source:	SCD2.62
-		#      Delta H source:	SCD2.62
-		#T and ionic strength:	
+          log_k 12.84
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        9509674
+                    #        log K source:        SCD2.62
+                    #      Delta H source:        SCD2.62
+                    #T and ionic strength:        
 Cd+2 + Citrate-3 = Cd(Citrate)-
-	log_k 4.98
-	delta_h 8.368 kJ
-	-gamma 0 0
-		#                  Id:	1609671
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 4.98
+          delta_h 8.368 kJ
+          -gamma 0 0
+                    #                  Id:        1609671
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Cd+2 + Citrate-3 + H+ = CdH(Citrate)
-	log_k 9.44
-	delta_h 3.3472 kJ
-	-gamma 0 0
-		#                  Id:	1609672
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 9.44
+          delta_h 3.3472 kJ
+          -gamma 0 0
+                    #                  Id:        1609672
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Cd+2 + Citrate-3 + 2 H+ = CdH2(Citrate)+
-	log_k 12.9
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	1609673
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 12.9
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        1609673
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Cd+2 + 2 Citrate-3 = Cd(Citrate)2-4
-	log_k 5.9
-	delta_h 20.92 kJ
-	-gamma 0 0
-		#                  Id:	1609674
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 5.9
+          delta_h 20.92 kJ
+          -gamma 0 0
+                    #                  Id:        1609674
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Hg(OH)2 + Citrate-3 + 2 H+ = Hg(Citrate)- + 2 H2O
-	log_k 18.3
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	3619671
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 18.3
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        3619671
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Cu+2 + Citrate-3 = Cu(Citrate)-
-	log_k 7.57
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	2319671
-		#        log K source:	SCD2.62
-		#      Delta H source:	SCD2.62
-		#T and ionic strength:	
+          log_k 7.57
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        2319671
+                    #        log K source:        SCD2.62
+                    #      Delta H source:        SCD2.62
+                    #T and ionic strength:        
 Cu+2 + 2 Citrate-3 = Cu(Citrate)2-4
-	log_k 8.9
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	2319672
-		#        log K source:	SCD2.62
-		#      Delta H source:	SCD2.62
-		#T and ionic strength:	
+          log_k 8.9
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        2319672
+                    #        log K source:        SCD2.62
+                    #      Delta H source:        SCD2.62
+                    #T and ionic strength:        
 Cu+2 + Citrate-3 + H+ = CuH(Citrate)
-	log_k 10.87
-	delta_h 11.7152 kJ
-	-gamma 0 0
-		#                  Id:	2319673
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 10.87
+          delta_h 11.7152 kJ
+          -gamma 0 0
+                    #                  Id:        2319673
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Cu+2 + Citrate-3 + 2 H+ = CuH2(Citrate)+
-	log_k 13.23
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	2319674
-		#        log K source:	SCD2.62
-		#      Delta H source:	SCD2.62
-		#T and ionic strength:	
+          log_k 13.23
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        2319674
+                    #        log K source:        SCD2.62
+                    #      Delta H source:        SCD2.62
+                    #T and ionic strength:        
 2 Cu+2 + 2 Citrate-3 = Cu2(Citrate)2-2
-	log_k 16.9
-	delta_h 41.84 kJ
-	-gamma 0 0
-		#                  Id:	2319675
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 16.9
+          delta_h 41.84 kJ
+          -gamma 0 0
+                    #                  Id:        2319675
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Ni+2 + Citrate-3 = Ni(Citrate)-
-	log_k 6.59
-	delta_h 16.736 kJ
-	-gamma 0 0
-		#                  Id:	5409671
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 6.59
+          delta_h 16.736 kJ
+          -gamma 0 0
+                    #                  Id:        5409671
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Ni+2 + Citrate-3 + H+ = NiH(Citrate)
-	log_k 10.5
-	delta_h 15.8992 kJ
-	-gamma 0 0
-		#                  Id:	5409672
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 10.5
+          delta_h 15.8992 kJ
+          -gamma 0 0
+                    #                  Id:        5409672
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Ni+2 + Citrate-3 + 2 H+ = NiH2(Citrate)+
-	log_k 13.3
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	5409673
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 13.3
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        5409673
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Ni+2 + 2 Citrate-3 = Ni(Citrate)2-4
-	log_k 8.77
-	delta_h 12.552 kJ
-	-gamma 0 0
-		#                  Id:	5409674
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 8.77
+          delta_h 12.552 kJ
+          -gamma 0 0
+                    #                  Id:        5409674
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Ni+2 + 2 Citrate-3 + H+ = NiH(Citrate)2-3
-	log_k 14.9
-	delta_h 32.6352 kJ
-	-gamma 0 0
-		#                  Id:	5409675
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 14.9
+          delta_h 32.6352 kJ
+          -gamma 0 0
+                    #                  Id:        5409675
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Co+2 + Citrate-3 = Co(Citrate)-
-	log_k 6.1867
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	2009671
-		#        log K source:	NIST46.4
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	 0.10 25.0
+          log_k 6.1867
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        2009671
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:         0.10 25.0
 Co+2 + H+ + Citrate-3 = CoHCitrate
-	log_k 10.4438
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	2009672
-		#        log K source:	NIST46.4
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	 0.10 25.0
+          log_k 10.4438
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        2009672
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:         0.10 25.0
 Co+2 + 2 H+ + Citrate-3 = CoH2Citrate+
-	log_k 12.7859
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	2009673
-		#        log K source:	NIST46.4
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	 0.10 20.0
+          log_k 12.7859
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        2009673
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:         0.10 20.0
 Fe+2 + Citrate-3 = Fe(Citrate)-
-	log_k 6.1
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	2809671
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 6.1
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        2809671
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Fe+2 + Citrate-3 + H+ = FeH(Citrate)
-	log_k 10.2
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	2809672
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 10.2
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        2809672
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Fe+3 + Citrate-3 = Fe(Citrate)
-	log_k 13.1
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	2819671
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 13.1
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        2819671
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Fe+3 + Citrate-3 + H+ = FeH(Citrate)+
-	log_k 14.4
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	2819672
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 14.4
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        2819672
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Mn+2 + Citrate-3 = Mn(Citrate)-
-	log_k 4.28
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	4709671
-		#        log K source:	SCD2.62
-		#      Delta H source:	SCD2.62
-		#T and ionic strength:	
+          log_k 4.28
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        4709671
+                    #        log K source:        SCD2.62
+                    #      Delta H source:        SCD2.62
+                    #T and ionic strength:        
 Mn+2 + Citrate-3 + H+ = MnH(Citrate)
-	log_k 9.6
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	4709672
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 9.6
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        4709672
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Be+2 + Citrate-3 = Be(Citrate)-
-	log_k 5.534
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	1109671
-		#        log K source:	NIST46.4
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	 1.00 25.0
+          log_k 5.534
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        1109671
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:         1.00 25.0
 Be+2 + H+ + Citrate-3 = BeH(Citrate)
-	log_k 9.442
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	1109672
-		#        log K source:	NIST46.4
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	 1.00 25.0
+          log_k 9.442
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        1109672
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:         1.00 25.0
 Ca+2 + Citrate-3 = Ca(Citrate)-
-	log_k 4.87
-	delta_h -8.368 kJ
-	-gamma 0 0
-		#                  Id:	1509671
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 4.87
+          delta_h -8.368 kJ
+          -gamma 0 0
+                    #                  Id:        1509671
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Ca+2 + Citrate-3 + H+ = CaH(Citrate)
-	log_k 9.26
-	delta_h -0.8368 kJ
-	-gamma 0 0
-		#                  Id:	1509672
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 9.26
+          delta_h -0.8368 kJ
+          -gamma 0 0
+                    #                  Id:        1509672
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Ca+2 + Citrate-3 + 2 H+ = CaH2(Citrate)+
-	log_k 12.257
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	1509673
-		#        log K source:	SCD2.62
-		#      Delta H source:	SCD2.62
-		#T and ionic strength:	
+          log_k 12.257
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        1509673
+                    #        log K source:        SCD2.62
+                    #      Delta H source:        SCD2.62
+                    #T and ionic strength:        
 Mg+2 + Citrate-3 = Mg(Citrate)-
-	log_k 4.89
-	delta_h 8.368 kJ
-	-gamma 0 0
-		#                  Id:	4609671
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 4.89
+          delta_h 8.368 kJ
+          -gamma 0 0
+                    #                  Id:        4609671
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Mg+2 + Citrate-3 + H+ = MgH(Citrate)
-	log_k 8.91
-	delta_h 3.3472 kJ
-	-gamma 0 0
-		#                  Id:	4609672
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 8.91
+          delta_h 3.3472 kJ
+          -gamma 0 0
+                    #                  Id:        4609672
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Mg+2 + Citrate-3 + 2 H+ = MgH2(Citrate)+
-	log_k 12.2
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	4609673
-		#        log K source:	SCD2.62
-		#      Delta H source:	SCD2.62
-		#T and ionic strength:	
+          log_k 12.2
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        4609673
+                    #        log K source:        SCD2.62
+                    #      Delta H source:        SCD2.62
+                    #T and ionic strength:        
 Sr+2 + Citrate-3 = Sr(Citrate)-
-	log_k 4.3367
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	8009671
-		#        log K source:	NIST46.4
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	 0.10 25.0
+          log_k 4.3367
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        8009671
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:         0.10 25.0
 Sr+2 + H+ + Citrate-3 = SrH(Citrate)
-	log_k 8.9738
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	8009672
-		#        log K source:	NIST46.4
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	 0.10 25.0
+          log_k 8.9738
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        8009672
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:         0.10 25.0
 Sr+2 + 2 H+ + Citrate-3 = SrH2(Citrate)+
-	log_k 12.4859
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	8009673
-		#        log K source:	NIST46.4
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	 0.10 25.0
+          log_k 12.4859
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        8009673
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:         0.10 25.0
 Ba+2 + Citrate-3 = Ba(Citrate)-
-	log_k 4.1
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	1009671
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 4.1
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        1009671
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Ba+2 + Citrate-3 + H+ = BaH(Citrate)
-	log_k 8.74
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	1009672
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 8.74
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        1009672
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Ba+2 + Citrate-3 + 2 H+ = BaH2(Citrate)+
-	log_k 12.3
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	1009673
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 12.3
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        1009673
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Na+ + Citrate-3 = Na(Citrate)-2
-	log_k 1.03
-	delta_h -2.8033 kJ
-	-gamma 0 0
-		#                  Id:	5009671
-		#        log K source:	SCD2.62
-		#      Delta H source:	SCD2.62
-		#T and ionic strength:	
+          log_k 1.03
+          delta_h -2.8033 kJ
+          -gamma 0 0
+                    #                  Id:        5009671
+                    #        log K source:        SCD2.62
+                    #      Delta H source:        SCD2.62
+                    #T and ionic strength:        
 2 Na+ + Citrate-3 = Na2(Citrate)-
-	log_k 1.5
-	delta_h -5.1045 kJ
-	-gamma 0 0
-		#                  Id:	5009672
-		#        log K source:	SCD2.62
-		#      Delta H source:	SCD2.62
-		#T and ionic strength:	
+          log_k 1.5
+          delta_h -5.1045 kJ
+          -gamma 0 0
+                    #                  Id:        5009672
+                    #        log K source:        SCD2.62
+                    #      Delta H source:        SCD2.62
+                    #T and ionic strength:        
 Na+ + Citrate-3 + H+ = NaH(Citrate)-
-	log_k 6.45
-	delta_h -3.5982 kJ
-	-gamma 0 0
-		#                  Id:	5009673
-		#        log K source:	SCD2.62
-		#      Delta H source:	SCD2.62
-		#T and ionic strength:	
+          log_k 6.45
+          delta_h -3.5982 kJ
+          -gamma 0 0
+                    #                  Id:        5009673
+                    #        log K source:        SCD2.62
+                    #      Delta H source:        SCD2.62
+                    #T and ionic strength:        
 K+ + Citrate-3 = K(Citrate)-2
-	log_k 1.1
-	delta_h 5.4392 kJ
-	-gamma 0 0
-		#                  Id:	4109671
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 1.1
+          delta_h 5.4392 kJ
+          -gamma 0 0
+                    #                  Id:        4109671
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 H+ + Nta-3 = H(Nta)-2
-	log_k 10.278
-	delta_h -18.828 kJ
-	-gamma 0 0
-		#                  Id:	3309681
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 10.278
+          delta_h -18.828 kJ
+          -gamma 0 0
+                    #                  Id:        3309681
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 2 H+ + Nta-3 = H2(Nta)-
-	log_k 13.22
-	delta_h -17.9912 kJ
-	-gamma 0 0
-		#                  Id:	3309682
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 13.22
+          delta_h -17.9912 kJ
+          -gamma 0 0
+                    #                  Id:        3309682
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 3 H+ + Nta-3 = H3(Nta)
-	log_k 15.22
-	delta_h -16.3176 kJ
-	-gamma 0 0
-		#                  Id:	3309683
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 15.22
+          delta_h -16.3176 kJ
+          -gamma 0 0
+                    #                  Id:        3309683
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 4 H+ + Nta-3 = H4(Nta)+
-	log_k 16.22
-	delta_h -16.3176 kJ
-	-gamma 0 0
-		#                  Id:	3309684
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 16.22
+          delta_h -16.3176 kJ
+          -gamma 0 0
+                    #                  Id:        3309684
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Pb+2 + Nta-3 = Pb(Nta)-
-	log_k 12.7
-	delta_h -15.8992 kJ
-	-gamma 0 0
-		#                  Id:	6009681
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 12.7
+          delta_h -15.8992 kJ
+          -gamma 0 0
+                    #                  Id:        6009681
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Pb+2 + Nta-3 + H+ = PbH(Nta)
-	log_k 15.3
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	6009682
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 15.3
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        6009682
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Al+3 + Nta-3 = Al(Nta)
-	log_k 13.3
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	309681
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 13.3
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        309681
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Al+3 + Nta-3 + H+ = AlH(Nta)+
-	log_k 15.2
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	309682
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 15.2
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        309682
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Al+3 + Nta-3 + H2O = AlOH(Nta)- + H+
-	log_k 8
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	309683
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 8
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        309683
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Tl+ + Nta-3 = Tl(Nta)-2
-	log_k 5.39
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	8709681
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 5.39
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        8709681
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Zn+2 + Nta-3 = Zn(Nta)-
-	log_k 11.95
-	delta_h -3.7656 kJ
-	-gamma 0 0
-		#                  Id:	9509681
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 11.95
+          delta_h -3.7656 kJ
+          -gamma 0 0
+                    #                  Id:        9509681
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Zn+2 + 2 Nta-3 = Zn(Nta)2-4
-	log_k 14.88
-	delta_h -15.0624 kJ
-	-gamma 0 0
-		#                  Id:	9509682
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 14.88
+          delta_h -15.0624 kJ
+          -gamma 0 0
+                    #                  Id:        9509682
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Zn+2 + Nta-3 + H2O = ZnOH(Nta)-2 + H+
-	log_k 1.46
-	delta_h 46.4424 kJ
-	-gamma 0 0
-		#                  Id:	9509683
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 1.46
+          delta_h 46.4424 kJ
+          -gamma 0 0
+                    #                  Id:        9509683
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Cd+2 + Nta-3 = Cd(Nta)-
-	log_k 11.07
-	delta_h -16.736 kJ
-	-gamma 0 0
-		#                  Id:	1609681
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 11.07
+          delta_h -16.736 kJ
+          -gamma 0 0
+                    #                  Id:        1609681
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Cd+2 + 2 Nta-3 = Cd(Nta)2-4
-	log_k 15.03
-	delta_h -38.0744 kJ
-	-gamma 0 0
-		#                  Id:	1609682
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 15.03
+          delta_h -38.0744 kJ
+          -gamma 0 0
+                    #                  Id:        1609682
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Cd+2 + Nta-3 + H2O = CdOH(Nta)-2 + H+
-	log_k -0.61
-	delta_h 29.288 kJ
-	-gamma 0 0
-		#                  Id:	1609683
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k -0.61
+          delta_h 29.288 kJ
+          -gamma 0 0
+                    #                  Id:        1609683
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Hg(OH)2 + Nta-3 + 2 H+ = Hg(Nta)- + 2 H2O
-	log_k 21.7
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	3619681
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 21.7
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        3619681
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Cu+2 + Nta-3 = Cu(Nta)-
-	log_k 14.4
-	delta_h -7.9496 kJ
-	-gamma 0 0
-		#                  Id:	2319681
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 14.4
+          delta_h -7.9496 kJ
+          -gamma 0 0
+                    #                  Id:        2319681
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Cu+2 + 2 Nta-3 = Cu(Nta)2-4
-	log_k 18.1
-	delta_h -37.2376 kJ
-	-gamma 0 0
-		#                  Id:	2319682
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 18.1
+          delta_h -37.2376 kJ
+          -gamma 0 0
+                    #                  Id:        2319682
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Cu+2 + Nta-3 + H+ = CuH(Nta)
-	log_k 16.2
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	2319683
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 16.2
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        2319683
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Cu+2 + Nta-3 + H2O = CuOH(Nta)-2 + H+
-	log_k 4.8
-	delta_h 25.5224 kJ
-	-gamma 0 0
-		#                  Id:	2319684
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 4.8
+          delta_h 25.5224 kJ
+          -gamma 0 0
+                    #                  Id:        2319684
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Ag+ + Nta-3 = Ag(Nta)-2
-	log_k 6
-	delta_h -26.3592 kJ
-	-gamma 0 0
-		#                  Id:	209681
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 6
+          delta_h -26.3592 kJ
+          -gamma 0 0
+                    #                  Id:        209681
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Ni+2 + Nta-3 = Ni(Nta)-
-	log_k 12.79
-	delta_h -10.0416 kJ
-	-gamma 0 0
-		#                  Id:	5409681
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 12.79
+          delta_h -10.0416 kJ
+          -gamma 0 0
+                    #                  Id:        5409681
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Ni+2 + 2 Nta-3 = Ni(Nta)2-4
-	log_k 16.96
-	delta_h -32.6352 kJ
-	-gamma 0 0
-		#                  Id:	5409682
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 16.96
+          delta_h -32.6352 kJ
+          -gamma 0 0
+                    #                  Id:        5409682
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Ni+2 + Nta-3 + H2O = NiOH(Nta)-2 + H+
-	log_k 1.5
-	delta_h 15.0624 kJ
-	-gamma 0 0
-		#                  Id:	5409683
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 1.5
+          delta_h 15.0624 kJ
+          -gamma 0 0
+                    #                  Id:        5409683
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Co+2 + Nta-3 = Co(Nta)-
-	log_k 11.6667
-	delta_h -0.4 kJ
-	-gamma 0 0
-		#                  Id:	2009681
-		#        log K source:	NIST46.4
-		#      Delta H source:	NIST46.4
-		#T and ionic strength:	 0.10 25.0
+          log_k 11.6667
+          delta_h -0.4 kJ
+          -gamma 0 0
+                    #                  Id:        2009681
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        NIST46.4
+                    #T and ionic strength:         0.10 25.0
 Co+2 + 2 Nta-3 = Co(Nta)2-4
-	log_k 14.9734
-	delta_h -20 kJ
-	-gamma 0 0
-		#                  Id:	2009682
-		#        log K source:	NIST46.4
-		#      Delta H source:	NIST46.4
-		#T and ionic strength:	 0.10 25.0
+          log_k 14.9734
+          delta_h -20 kJ
+          -gamma 0 0
+                    #                  Id:        2009682
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        NIST46.4
+                    #T and ionic strength:         0.10 25.0
 Co+2 + Nta-3 + H2O = CoOH(Nta)-2 + H+
-	log_k 0.4378
-	delta_h 45.6 kJ
-	-gamma 0 0
-		#                  Id:	2009683
-		#        log K source:	NIST46.4
-		#      Delta H source:	NIST46.4
-		#T and ionic strength:	 0.10 25.0
+          log_k 0.4378
+          delta_h 45.6 kJ
+          -gamma 0 0
+                    #                  Id:        2009683
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        NIST46.4
+                    #T and ionic strength:         0.10 25.0
 Fe+2 + Nta-3 = Fe(Nta)-
-	log_k 10.19
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	2809681
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 10.19
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        2809681
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Fe+2 + 2 Nta-3 = Fe(Nta)2-4
-	log_k 12.62
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	2809682
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 12.62
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        2809682
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Fe+2 + Nta-3 + H+ = FeH(Nta)
-	log_k 12.29
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	2809683
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 12.29
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        2809683
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Fe+2 + Nta-3 + H2O = FeOH(Nta)-2 + H+
-	log_k -1.06
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	2809684
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k -1.06
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        2809684
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Fe+3 + Nta-3 = Fe(Nta)
-	log_k 17.8
-	delta_h 13.3888 kJ
-	-gamma 0 0
-		#                  Id:	2819681
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 17.8
+          delta_h 13.3888 kJ
+          -gamma 0 0
+                    #                  Id:        2819681
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Fe+3 + 2 Nta-3 = Fe(Nta)2-3
-	log_k 25.9
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	2819682
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 25.9
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        2819682
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Fe+3 + Nta-3 + H2O = FeOH(Nta)- + H+
-	log_k 13.23
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	2819683
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 13.23
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        2819683
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Mn+2 + Nta-3 = Mn(Nta)-
-	log_k 8.573
-	delta_h 5.8576 kJ
-	-gamma 0 0
-		#                  Id:	4709681
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 8.573
+          delta_h 5.8576 kJ
+          -gamma 0 0
+                    #                  Id:        4709681
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Mn+2 + 2 Nta-3 = Mn(Nta)2-4
-	log_k 11.58
-	delta_h -17.1544 kJ
-	-gamma 0 0
-		#                  Id:	4709682
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 11.58
+          delta_h -17.1544 kJ
+          -gamma 0 0
+                    #                  Id:        4709682
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Cr(OH)2+ + Nta-3 + 2 H+ = Cr(Nta) + 2 H2O
-	log_k 21.2
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	2119681
-		#        log K source:	SCD2.62
-		#      Delta H source:	SCD2.62
-		#T and ionic strength:	
+          log_k 21.2
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        2119681
+                    #        log K source:        SCD2.62
+                    #      Delta H source:        SCD2.62
+                    #T and ionic strength:        
 Cr(OH)2+ + 2 Nta-3 + 2 H+ = Cr(Nta)2-3 + 2 H2O
-	log_k 29.5
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	2119682
-		#        log K source:	SCD2.62
-		#      Delta H source:	SCD2.62
-		#T and ionic strength:	
+          log_k 29.5
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        2119682
+                    #        log K source:        SCD2.62
+                    #      Delta H source:        SCD2.62
+                    #T and ionic strength:        
 MoO4-2 + 2 H+ + Nta-3 = MoO3(Nta)-3 + H2O
-	log_k 19.5434
-	delta_h -69 kJ
-	-gamma 0 0
-		#                  Id:	4809681
-		#        log K source:	NIST46.4
-		#      Delta H source:	NIST46.4
-		#T and ionic strength:	 0.10 25.0
+          log_k 19.5434
+          delta_h -69 kJ
+          -gamma 0 0
+                    #                  Id:        4809681
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        NIST46.4
+                    #T and ionic strength:         0.10 25.0
 MoO4-2 + 3 H+ + Nta-3 = MoO3H(Nta)-2 + H2O
-	log_k 23.3954
-	delta_h -71 kJ
-	-gamma 0 0
-		#                  Id:	4809682
-		#        log K source:	NIST46.4
-		#      Delta H source:	NIST46.4
-		#T and ionic strength:	 1.00 25.0
+          log_k 23.3954
+          delta_h -71 kJ
+          -gamma 0 0
+                    #                  Id:        4809682
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        NIST46.4
+                    #T and ionic strength:         1.00 25.0
 MoO4-2 + 4 H+ + Nta-3 = MoO3H2(Nta)- + H2O
-	log_k 25.3534
-	delta_h -71 kJ
-	-gamma 0 0
-		#                  Id:	4809683
-		#        log K source:	NIST46.4
-		#      Delta H source:	NIST46.4
-		#T and ionic strength:	 1.00 25.0
+          log_k 25.3534
+          delta_h -71 kJ
+          -gamma 0 0
+                    #                  Id:        4809683
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        NIST46.4
+                    #T and ionic strength:         1.00 25.0
 Be+2 + Nta-3 = Be(Nta)-
-	log_k 9.0767
-	delta_h 25 kJ
-	-gamma 0 0
-		#                  Id:	1109681
-		#        log K source:	NIST46.4
-		#      Delta H source:	NIST46.4
-		#T and ionic strength:	 0.10 25.0
+          log_k 9.0767
+          delta_h 25 kJ
+          -gamma 0 0
+                    #                  Id:        1109681
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        NIST46.4
+                    #T and ionic strength:         0.10 25.0
 Mg+2 + Nta-3 = Mg(Nta)-
-	log_k 6.5
-	delta_h 17.9912 kJ
-	-gamma 0 0
-		#                  Id:	4609681
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 6.5
+          delta_h 17.9912 kJ
+          -gamma 0 0
+                    #                  Id:        4609681
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Ca+2 + Nta-3 = Ca(Nta)-
-	log_k 7.608
-	delta_h -5.6902 kJ
-	-gamma 0 0
-		#                  Id:	1509681
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 7.608
+          delta_h -5.6902 kJ
+          -gamma 0 0
+                    #                  Id:        1509681
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Ca+2 + 2 Nta-3 = Ca(Nta)2-4
-	log_k 8.81
-	delta_h -32.6352 kJ
-	-gamma 0 0
-		#                  Id:	1509682
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 8.81
+          delta_h -32.6352 kJ
+          -gamma 0 0
+                    #                  Id:        1509682
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Sr+2 + Nta-3 = Sr(Nta)-
-	log_k 6.2767
-	delta_h -2.2 kJ
-	-gamma 0 0
-		#                  Id:	8009681
-		#        log K source:	NIST46.4
-		#      Delta H source:	NIST46.4
-		#T and ionic strength:	 0.10 25.0
+          log_k 6.2767
+          delta_h -2.2 kJ
+          -gamma 0 0
+                    #                  Id:        8009681
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        NIST46.4
+                    #T and ionic strength:         0.10 25.0
 Ba+2 + Nta-3 = Ba(Nta)-
-	log_k 5.875
-	delta_h -6.025 kJ
-	-gamma 0 0
-		#                  Id:	1009681
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 5.875
+          delta_h -6.025 kJ
+          -gamma 0 0
+                    #                  Id:        1009681
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 H+ + Edta-4 = H(Edta)-3
-	log_k 10.948
-	delta_h -23.4304 kJ
-	-gamma 0 0
-		#                  Id:	3309691
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 10.948
+          delta_h -23.4304 kJ
+          -gamma 0 0
+                    #                  Id:        3309691
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 2 H+ + Edta-4 = H2(Edta)-2
-	log_k 17.221
-	delta_h -41.0032 kJ
-	-gamma 0 0
-		#                  Id:	3309692
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 17.221
+          delta_h -41.0032 kJ
+          -gamma 0 0
+                    #                  Id:        3309692
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 3 H+ + Edta-4 = H3(Edta)-
-	log_k 20.34
-	delta_h -35.564 kJ
-	-gamma 0 0
-		#                  Id:	3309693
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 20.34
+          delta_h -35.564 kJ
+          -gamma 0 0
+                    #                  Id:        3309693
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 4 H+ + Edta-4 = H4(Edta)
-	log_k 22.5
-	delta_h -34.3088 kJ
-	-gamma 0 0
-		#                  Id:	3309694
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 22.5
+          delta_h -34.3088 kJ
+          -gamma 0 0
+                    #                  Id:        3309694
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 5 H+ + Edta-4 = H5(Edta)+
-	log_k 24
-	delta_h -32.2168 kJ
-	-gamma 0 0
-		#                  Id:	3309695
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 24
+          delta_h -32.2168 kJ
+          -gamma 0 0
+                    #                  Id:        3309695
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Sn(OH)2 + 2 H+ + Edta-4 = Sn(Edta)-2 + 2 H2O
-	log_k 27.026
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	7909691
-		#        log K source:	NIST46.4
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	 1.00 20.0
+          log_k 27.026
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        7909691
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:         1.00 20.0
 Sn(OH)2 + 3 H+ + Edta-4 = SnH(Edta)- + 2 H2O
-	log_k 29.934
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	7909692
-		#        log K source:	NIST46.4
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	 1.00 20.0
+          log_k 29.934
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        7909692
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:         1.00 20.0
 Sn(OH)2 + 4 H+ + Edta-4 = SnH2(Edta) + 2 H2O
-	log_k 31.638
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	7909693
-		#        log K source:	NIST46.4
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	 1.00 20.0
+          log_k 31.638
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        7909693
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:         1.00 20.0
 Pb+2 + Edta-4 = Pb(Edta)-2
-	log_k 19.8
-	delta_h -54.8104 kJ
-	-gamma 0 0
-		#                  Id:	6009691
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 19.8
+          delta_h -54.8104 kJ
+          -gamma 0 0
+                    #                  Id:        6009691
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Pb+2 + Edta-4 + H+ = PbH(Edta)-
-	log_k 23
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	6009692
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 23
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        6009692
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Pb+2 + Edta-4 + 2 H+ = PbH2(Edta)
-	log_k 24.9
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	6009693
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 24.9
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        6009693
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Al+3 + Edta-4 = Al(Edta)-
-	log_k 19.1
-	delta_h 52.7184 kJ
-	-gamma 0 0
-		#                  Id:	309690
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 19.1
+          delta_h 52.7184 kJ
+          -gamma 0 0
+                    #                  Id:        309690
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Al+3 + Edta-4 + H+ = AlH(Edta)
-	log_k 21.8
-	delta_h 36.4008 kJ
-	-gamma 0 0
-		#                  Id:	309691
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 21.8
+          delta_h 36.4008 kJ
+          -gamma 0 0
+                    #                  Id:        309691
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Al+3 + Edta-4 + H2O = AlOH(Edta)-2 + H+
-	log_k 12.8
-	delta_h 73.6384 kJ
-	-gamma 0 0
-		#                  Id:	309692
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 12.8
+          delta_h 73.6384 kJ
+          -gamma 0 0
+                    #                  Id:        309692
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Tl+ + Edta-4 = Tl(Edta)-3
-	log_k 7.27
-	delta_h -43.5136 kJ
-	-gamma 0 0
-		#                  Id:	8709691
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 7.27
+          delta_h -43.5136 kJ
+          -gamma 0 0
+                    #                  Id:        8709691
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Tl+ + Edta-4 + H+ = TlH(Edta)-2
-	log_k 13.68
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	8709692
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 13.68
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        8709692
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Zn+2 + Edta-4 = Zn(Edta)-2
-	log_k 18
-	delta_h -19.2464 kJ
-	-gamma 0 0
-		#                  Id:	9509691
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 18
+          delta_h -19.2464 kJ
+          -gamma 0 0
+                    #                  Id:        9509691
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Zn+2 + Edta-4 + H+ = ZnH(Edta)-
-	log_k 21.4
-	delta_h -28.4512 kJ
-	-gamma 0 0
-		#                  Id:	9509692
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 21.4
+          delta_h -28.4512 kJ
+          -gamma 0 0
+                    #                  Id:        9509692
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Zn+2 + Edta-4 + H2O = ZnOH(Edta)-3 + H+
-	log_k 5.8
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	9509693
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 5.8
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        9509693
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Cd+2 + Edta-4 = Cd(Edta)-2
-	log_k 18.2
-	delta_h -38.0744 kJ
-	-gamma 0 0
-		#                  Id:	1609691
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 18.2
+          delta_h -38.0744 kJ
+          -gamma 0 0
+                    #                  Id:        1609691
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Cd+2 + Edta-4 + H+ = CdH(Edta)-
-	log_k 21.5
-	delta_h -39.748 kJ
-	-gamma 0 0
-		#                  Id:	1609692
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 21.5
+          delta_h -39.748 kJ
+          -gamma 0 0
+                    #                  Id:        1609692
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Hg(OH)2 + Edta-4 + 2 H+ = Hg(Edta)-2 + 2 H2O
-	log_k 29.3
-	delta_h -125.102 kJ
-	-gamma 0 0
-		#                  Id:	3619691
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 29.3
+          delta_h -125.102 kJ
+          -gamma 0 0
+                    #                  Id:        3619691
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Hg(OH)2 + Edta-4 + 3 H+ = HgH(Edta)- + 2 H2O
-	log_k 32.9
-	delta_h -128.449 kJ
-	-gamma 0 0
-		#                  Id:	3619692
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 32.9
+          delta_h -128.449 kJ
+          -gamma 0 0
+                    #                  Id:        3619692
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Cu+2 + Edta-4 = Cu(Edta)-2
-	log_k 20.5
-	delta_h -34.7272 kJ
-	-gamma 0 0
-		#                  Id:	2319691
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 20.5
+          delta_h -34.7272 kJ
+          -gamma 0 0
+                    #                  Id:        2319691
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Cu+2 + Edta-4 + H+ = CuH(Edta)-
-	log_k 24
-	delta_h -43.0952 kJ
-	-gamma 0 0
-		#                  Id:	2319692
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 24
+          delta_h -43.0952 kJ
+          -gamma 0 0
+                    #                  Id:        2319692
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Cu+2 + Edta-4 + 2 H+ = CuH2(Edta)
-	log_k 26.2
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	2319693
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 26.2
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        2319693
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Cu+2 + Edta-4 + H2O = CuOH(Edta)-3 + H+
-	log_k 8.5
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	2319694
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 8.5
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        2319694
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Ag+ + Edta-4 = Ag(Edta)-3
-	log_k 8.08
-	delta_h -31.38 kJ
-	-gamma 0 0
-		#                  Id:	209691
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 8.08
+          delta_h -31.38 kJ
+          -gamma 0 0
+                    #                  Id:        209691
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Ag+ + Edta-4 + H+ = AgH(Edta)-2
-	log_k 15.21
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	209693
-		#        log K source:	SCD2.62
-		#      Delta H source:	SCD2.62
-		#T and ionic strength:	
+          log_k 15.21
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        209693
+                    #        log K source:        SCD2.62
+                    #      Delta H source:        SCD2.62
+                    #T and ionic strength:        
 Ni+2 + Edta-4 = Ni(Edta)-2
-	log_k 20.1
-	delta_h -30.9616 kJ
-	-gamma 0 0
-		#                  Id:	5409691
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 20.1
+          delta_h -30.9616 kJ
+          -gamma 0 0
+                    #                  Id:        5409691
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Ni+2 + Edta-4 + H+ = NiH(Edta)-
-	log_k 23.6
-	delta_h -38.4928 kJ
-	-gamma 0 0
-		#                  Id:	5409692
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 23.6
+          delta_h -38.4928 kJ
+          -gamma 0 0
+                    #                  Id:        5409692
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Ni+2 + Edta-4 + H2O = NiOH(Edta)-3 + H+
-	log_k 7.6
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	5409693
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 7.6
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        5409693
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Co+2 + Edta-4 = Co(Edta)-2
-	log_k 18.1657
-	delta_h -15 kJ
-	-gamma 0 0
-		#                  Id:	2009691
-		#        log K source:	NIST46.4
-		#      Delta H source:	NIST46.4
-		#T and ionic strength:	 0.10 25.0
+          log_k 18.1657
+          delta_h -15 kJ
+          -gamma 0 0
+                    #                  Id:        2009691
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        NIST46.4
+                    #T and ionic strength:         0.10 25.0
 Co+2 + Edta-4 + H+ = CoH(Edta)-
-	log_k 21.5946
-	delta_h -22.9 kJ
-	-gamma 0 0
-		#                  Id:	2009692
-		#        log K source:	NIST46.4
-		#      Delta H source:	NIST46.4
-		#T and ionic strength:	 0.10 25.0
+          log_k 21.5946
+          delta_h -22.9 kJ
+          -gamma 0 0
+                    #                  Id:        2009692
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        NIST46.4
+                    #T and ionic strength:         0.10 25.0
 Co+2 + Edta-4 + 2 H+ = CoH2(Edta)
-	log_k 23.4986
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	2009693
-		#        log K source:	NIST46.4
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	 1.00 25.0
+          log_k 23.4986
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        2009693
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:         1.00 25.0
 Co+3 + Edta-4 = Co(Edta)-
-	log_k 43.9735
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	2019691
-		#        log K source:	NIST46.4
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	 0.10 25.0
+          log_k 43.9735
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        2019691
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:         0.10 25.0
 Co+3 + Edta-4 + H+ = CoH(Edta)
-	log_k 47.168
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	2019692
-		#        log K source:	NIST46.4
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	 0.10 20.0
+          log_k 47.168
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        2019692
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:         0.10 20.0
 Fe+2 + Edta-4 = Fe(Edta)-2
-	log_k 16
-	delta_h -16.736 kJ
-	-gamma 0 0
-		#                  Id:	2809690
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 16
+          delta_h -16.736 kJ
+          -gamma 0 0
+                    #                  Id:        2809690
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Fe+2 + Edta-4 + H+ = FeH(Edta)-
-	log_k 19.06
-	delta_h -27.6144 kJ
-	-gamma 0 0
-		#                  Id:	2809691
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 19.06
+          delta_h -27.6144 kJ
+          -gamma 0 0
+                    #                  Id:        2809691
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Fe+2 + Edta-4 + H2O = FeOH(Edta)-3 + H+
-	log_k 6.5
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	2809692
-		#        log K source:	SCD2.62
-		#      Delta H source:	SCD2.62
-		#T and ionic strength:	
+          log_k 6.5
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        2809692
+                    #        log K source:        SCD2.62
+                    #      Delta H source:        SCD2.62
+                    #T and ionic strength:        
 Fe+2 + Edta-4 + 2 H2O = Fe(OH)2(Edta)-4 + 2 H+
-	log_k -4
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	2809693
-		#        log K source:	SCD2.62
-		#      Delta H source:	SCD2.62
-		#T and ionic strength:	
+          log_k -4
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        2809693
+                    #        log K source:        SCD2.62
+                    #      Delta H source:        SCD2.62
+                    #T and ionic strength:        
 Fe+3 + Edta-4 = Fe(Edta)-
-	log_k 27.7
-	delta_h -11.2968 kJ
-	-gamma 0 0
-		#                  Id:	2819690
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 27.7
+          delta_h -11.2968 kJ
+          -gamma 0 0
+                    #                  Id:        2819690
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Fe+3 + Edta-4 + H+ = FeH(Edta)
-	log_k 29.2
-	delta_h -11.7152 kJ
-	-gamma 0 0
-		#                  Id:	2819691
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 29.2
+          delta_h -11.7152 kJ
+          -gamma 0 0
+                    #                  Id:        2819691
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Fe+3 + Edta-4 + H2O = FeOH(Edta)-2 + H+
-	log_k 19.9
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	2819692
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 19.9
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        2819692
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Fe+3 + Edta-4 + 2 H2O = Fe(OH)2(Edta)-3 + 2 H+
-	log_k 9.85
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	2819693
-		#        log K source:	SCD2.62
-		#      Delta H source:	SCD2.62
-		#T and ionic strength:	
+          log_k 9.85
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        2819693
+                    #        log K source:        SCD2.62
+                    #      Delta H source:        SCD2.62
+                    #T and ionic strength:        
 Mn+2 + Edta-4 = Mn(Edta)-2
-	log_k 15.6
-	delta_h -19.2464 kJ
-	-gamma 0 0
-		#                  Id:	4709691
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 15.6
+          delta_h -19.2464 kJ
+          -gamma 0 0
+                    #                  Id:        4709691
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Mn+2 + Edta-4 + H+ = MnH(Edta)-
-	log_k 19.1
-	delta_h -24.2672 kJ
-	-gamma 0 0
-		#                  Id:	4709692
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 19.1
+          delta_h -24.2672 kJ
+          -gamma 0 0
+                    #                  Id:        4709692
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Cr+2 + Edta-4 = Cr(Edta)-2
-	log_k 15.3
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	2109691
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 15.3
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        2109691
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Cr+2 + Edta-4 + H+ = CrH(Edta)-
-	log_k 19.1
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	2109692
-		#        log K source:	SCD2.62
-		#      Delta H source:	SCD2.62
-		#T and ionic strength:	
+          log_k 19.1
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        2109692
+                    #        log K source:        SCD2.62
+                    #      Delta H source:        SCD2.62
+                    #T and ionic strength:        
 Cr(OH)2+ + Edta-4 + 2 H+ = Cr(Edta)- + 2 H2O
-	log_k 35.5
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	2119691
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 35.5
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        2119691
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Cr(OH)2+ + Edta-4 + 3 H+ = CrH(Edta) + 2 H2O
-	log_k 37.4
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	2119692
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 37.4
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        2119692
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Cr(OH)2+ + Edta-4 + H+ = CrOH(Edta)-2 + H2O
-	log_k 27.7
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	2119693
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 27.7
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        2119693
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Be+2 + Edta-4 = Be(Edta)-2
-	log_k 11.4157
-	delta_h 41 kJ
-	-gamma 0 0
-		#                  Id:	1109691
-		#        log K source:	NIST46.4
-		#      Delta H source:	NIST46.4
-		#T and ionic strength:	 0.10 25.0
+          log_k 11.4157
+          delta_h 41 kJ
+          -gamma 0 0
+                    #                  Id:        1109691
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        NIST46.4
+                    #T and ionic strength:         0.10 25.0
 Mg+2 + Edta-4 = Mg(Edta)-2
-	log_k 10.57
-	delta_h 13.8072 kJ
-	-gamma 0 0
-		#                  Id:	4609690
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 10.57
+          delta_h 13.8072 kJ
+          -gamma 0 0
+                    #                  Id:        4609690
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Mg+2 + Edta-4 + H+ = MgH(Edta)-
-	log_k 14.97
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	4609691
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 14.97
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        4609691
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Ca+2 + Edta-4 = Ca(Edta)-2
-	log_k 12.42
-	delta_h -25.5224 kJ
-	-gamma 0 0
-		#                  Id:	1509690
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 12.42
+          delta_h -25.5224 kJ
+          -gamma 0 0
+                    #                  Id:        1509690
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Ca+2 + Edta-4 + H+ = CaH(Edta)-
-	log_k 15.9
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	1509691
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 15.9
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        1509691
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Sr+2 + Edta-4 = Sr(Edta)-2
-	log_k 10.4357
-	delta_h -17 kJ
-	-gamma 0 0
-		#                  Id:	8009691
-		#        log K source:	NIST46.4
-		#      Delta H source:	NIST46.4
-		#T and ionic strength:	 0.10 25.0
+          log_k 10.4357
+          delta_h -17 kJ
+          -gamma 0 0
+                    #                  Id:        8009691
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        NIST46.4
+                    #T and ionic strength:         0.10 25.0
 Sr+2 + Edta-4 + H+ = SrH(Edta)-
-	log_k 14.7946
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	8009692
-		#        log K source:	NIST46.4
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	 0.10 20.0
+          log_k 14.7946
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        8009692
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:         0.10 20.0
 Ba+2 + Edta-4 = Ba(Edta)-2
-	log_k 7.72
-	delta_h -20.5016 kJ
-	-gamma 0 0
-		#                  Id:	1009691
-		#        log K source:	SCD2.62
-		#      Delta H source:	SCD2.62
-		#T and ionic strength:	
+          log_k 7.72
+          delta_h -20.5016 kJ
+          -gamma 0 0
+                    #                  Id:        1009691
+                    #        log K source:        SCD2.62
+                    #      Delta H source:        SCD2.62
+                    #T and ionic strength:        
 Na+ + Edta-4 = Na(Edta)-3
-	log_k 2.7
-	delta_h -5.8576 kJ
-	-gamma 0 0
-		#                  Id:	5009690
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 2.7
+          delta_h -5.8576 kJ
+          -gamma 0 0
+                    #                  Id:        5009690
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 K+ + Edta-4 = K(Edta)-3
-	log_k 1.7
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	4109690
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 1.7
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        4109690
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 H+ + Propionate- = H(Propionate)
-	log_k 4.874
-	delta_h 0.66 kJ
-	-gamma 0 0
-		#                  Id:	3309711
-		#        log K source:	NIST46.4
-		#      Delta H source:	NIST46.4
-		#T and ionic strength:	 0.00 25.0
+          log_k 4.874
+          delta_h 0.66 kJ
+          -gamma 0 0
+                    #                  Id:        3309711
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        NIST46.4
+                    #T and ionic strength:         0.00 25.0
 Pb+2 + Propionate- = Pb(Propionate)+
-	log_k 2.64
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	6009711
-		#        log K source:	NIST46.4
-		#      Delta H source:	SCD2.62
-		#T and ionic strength:	 0.00 35.0
+          log_k 2.64
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        6009711
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        SCD2.62
+                    #T and ionic strength:         0.00 35.0
 Pb+2 + 2 Propionate- = Pb(Propionate)2
-	log_k 3.1765
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	6009712
-		#        log K source:	NIST46.4
-		#      Delta H source:	SCD2.62
-		#T and ionic strength:	 2.00 25.0
+          log_k 3.1765
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        6009712
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        SCD2.62
+                    #T and ionic strength:         2.00 25.0
 Zn+2 + Propionate- = Zn(Propionate)+
-	log_k 1.4389
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	9509711
-		#        log K source:	NIST46.4
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	 0.10 25.0
+          log_k 1.4389
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        9509711
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:         0.10 25.0
 Zn+2 + 2 Propionate- = Zn(Propionate)2
-	log_k 1.842
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	9509712
-		#        log K source:	NIST46.4
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	 1.00 25.0
+          log_k 1.842
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        9509712
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:         1.00 25.0
 Cd+2 + Propionate- = Cd(Propionate)+
-	log_k 1.598
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	1609711
-		#        log K source:	NIST46.4
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	 1.00 25.0
+          log_k 1.598
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        1609711
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:         1.00 25.0
 Cd+2 + 2 Propionate- = Cd(Propionate)2
-	log_k 2.472
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	1609712
-		#        log K source:	NIST46.4
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	 1.00 25.0
+          log_k 2.472
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        1609712
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:         1.00 25.0
 Hg(OH)2 + 2 H+ + Propionate- = Hg(Propionate)+ + 2 H2O
-	log_k 10.594
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	3619711
-		#        log K source:	NIST46.4
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	 0.00 25.0
+          log_k 10.594
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        3619711
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:         0.00 25.0
 Cu+2 + Propionate- = Cu(Propionate)+
-	log_k 2.22
-	delta_h 4.1 kJ
-	-gamma 0 0
-		#                  Id:	2319711
-		#        log K source:	NIST46.4
-		#      Delta H source:	NIST46.4
-		#T and ionic strength:	 0.00 25.0
+          log_k 2.22
+          delta_h 4.1 kJ
+          -gamma 0 0
+                    #                  Id:        2319711
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        NIST46.4
+                    #T and ionic strength:         0.00 25.0
 Cu+2 + 2 Propionate- = Cu(Propionate)2
-	log_k 3.5
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	2319712
-		#        log K source:	NIST46.4
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	 0.00 25.0
+          log_k 3.5
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        2319712
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:         0.00 25.0
 Ni+2 + Propionate- = Ni(Propionate)+
-	log_k 0.908
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	5409711
-		#        log K source:	NIST46.4
-		#      Delta H source:	SCD2.62
-		#T and ionic strength:	 1.00 25.0
+          log_k 0.908
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        5409711
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        SCD2.62
+                    #T and ionic strength:         1.00 25.0
 Co+2 + Propionate- = Co(Propionate)+
-	log_k 0.671
-	delta_h 4.6 kJ
-	-gamma 0 0
-		#                  Id:	2009711
-		#        log K source:	NIST46.4
-		#      Delta H source:	NIST46.4
-		#T and ionic strength:	 2.00 25.0
+          log_k 0.671
+          delta_h 4.6 kJ
+          -gamma 0 0
+                    #                  Id:        2009711
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        NIST46.4
+                    #T and ionic strength:         2.00 25.0
 Co+2 + 2 Propionate- = Co(Propionate)2
-	log_k 0.5565
-	delta_h 16 kJ
-	-gamma 0 0
-		#                  Id:	2009712
-		#        log K source:	NIST46.4
-		#      Delta H source:	NIST46.4
-		#T and ionic strength:	 2.00 25.0
+          log_k 0.5565
+          delta_h 16 kJ
+          -gamma 0 0
+                    #                  Id:        2009712
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        NIST46.4
+                    #T and ionic strength:         2.00 25.0
 Fe+3 + Propionate- = Fe(Propionate)+2
-	log_k 4.012
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	2819711
-		#        log K source:	NIST46.4
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	 1.00 20.0
+          log_k 4.012
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        2819711
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:         1.00 20.0
 Cr(OH)2+ + 2 H+ + Propionate- = Cr(Propionate)+2 + 2 H2O
-	log_k 15.0773
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	2119711
-		#        log K source:	NIST46.4
-		#      Delta H source:	SCD2.62
-		#T and ionic strength:	 0.50 25.0
+          log_k 15.0773
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        2119711
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        SCD2.62
+                    #T and ionic strength:         0.50 25.0
 Cr(OH)2+ + 2 H+ + 2 Propionate- = Cr(Propionate)2+ + 2 H2O
-	log_k 17.9563
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	2119712
-		#        log K source:	NIST46.4
-		#      Delta H source:	SCD2.62
-		#T and ionic strength:	 0.50 25.0
+          log_k 17.9563
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        2119712
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        SCD2.62
+                    #T and ionic strength:         0.50 25.0
 Cr(OH)2+ + 2 H+ + 3 Propionate- = Cr(Propionate)3 + 2 H2O
-	log_k 20.8858
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	2119713
-		#        log K source:	NIST46.4
-		#      Delta H source:	SCD2.62
-		#T and ionic strength:	 0.50 25.0
+          log_k 20.8858
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        2119713
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        SCD2.62
+                    #T and ionic strength:         0.50 25.0
 Mg+2 + Propionate- = Mg(Propionate)+
-	log_k 0.9689
-	delta_h 4.2677 kJ
-	-gamma 0 0
-		#                  Id:	4609710
-		#        log K source:	NIST46.4
-		#      Delta H source:	SCD2.62
-		#T and ionic strength:	 0.10 25.0
+          log_k 0.9689
+          delta_h 4.2677 kJ
+          -gamma 0 0
+                    #                  Id:        4609710
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        SCD2.62
+                    #T and ionic strength:         0.10 25.0
 Ca+2 + Propionate- = Ca(Propionate)+
-	log_k 0.9289
-	delta_h 3.3472 kJ
-	-gamma 0 0
-		#                  Id:	1509710
-		#        log K source:	NIST46.4
-		#      Delta H source:	SCD2.62
-		#T and ionic strength:	 0.10 25.0
+          log_k 0.9289
+          delta_h 3.3472 kJ
+          -gamma 0 0
+                    #                  Id:        1509710
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        SCD2.62
+                    #T and ionic strength:         0.10 25.0
 Sr+2 + Propionate- = Sr(Propionate)+
-	log_k 0.8589
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	8009711
-		#        log K source:	NIST46.4
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	 0.10 25.0
+          log_k 0.8589
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        8009711
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:         0.10 25.0
 Ba+2 + Propionate- = Ba(Propionate)+
-	log_k 0.7689
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	1009711
-		#        log K source:	NIST46.4
-		#      Delta H source:	SCD2.62
-		#T and ionic strength:	 0.10 25.0
+          log_k 0.7689
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        1009711
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        SCD2.62
+                    #T and ionic strength:         0.10 25.0
 Ba+2 + 2 Propionate- = Ba(Propionate)2
-	log_k 0.9834
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	1009712
-		#        log K source:	NIST46.4
-		#      Delta H source:	SCD2.62
-		#T and ionic strength:	 0.10 25.0
+          log_k 0.9834
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        1009712
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        SCD2.62
+                    #T and ionic strength:         0.10 25.0
 H+ + Butyrate- = H(Butyrate)
-	log_k 4.819
-	delta_h 2.8 kJ
-	-gamma 0 0
-		#                  Id:	3309721
-		#        log K source:	NIST46.4
-		#      Delta H source:	NIST46.4
-		#T and ionic strength:	 0.00 25.0
+          log_k 4.819
+          delta_h 2.8 kJ
+          -gamma 0 0
+                    #                  Id:        3309721
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        NIST46.4
+                    #T and ionic strength:         0.00 25.0
 Pb+2 + Butyrate- = Pb(Butyrate)+
-	log_k 2.101
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	6009721
-		#        log K source:	NIST46.4
-		#      Delta H source:	SCD2.62
-		#T and ionic strength:	 2.00 25.0
+          log_k 2.101
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        6009721
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        SCD2.62
+                    #T and ionic strength:         2.00 25.0
 Zn+2 + Butyrate- = Zn(Butyrate)+
-	log_k 1.4289
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	9509721
-		#        log K source:	NIST46.4
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	 0.10 25.0
+          log_k 1.4289
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        9509721
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:         0.10 25.0
 Hg(OH)2 + 2 H+ + Butyrate- = Hg(Butyrate)+ + 2 H2O
-	log_k 10.3529
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	3619721
-		#        log K source:	NIST46.4
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	 0.10 25.0
+          log_k 10.3529
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        3619721
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:         0.10 25.0
 Cu+2 + Butyrate- = Cu(Butyrate)+
-	log_k 2.14
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	2319721
-		#        log K source:	NIST46.4
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	 0.00 25.0
+          log_k 2.14
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        2319721
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:         0.00 25.0
 Ni+2 + Butyrate- = Ni(Butyrate)+
-	log_k 0.691
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	5409721
-		#        log K source:	NIST46.4
-		#      Delta H source:	SCD2.62
-		#T and ionic strength:	 2.00 25.0
+          log_k 0.691
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        5409721
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        SCD2.62
+                    #T and ionic strength:         2.00 25.0
 Co+2 + Butyrate- = Co(Butyrate)+
-	log_k 0.591
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	2009721
-		#        log K source:	NIST46.4
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	 2.00 25.0
+          log_k 0.591
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        2009721
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:         2.00 25.0
 Co+2 + 2 Butyrate- = Co(Butyrate)2
-	log_k 0.7765
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	2009722
-		#        log K source:	NIST46.4
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	 2.00 25.0
+          log_k 0.7765
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        2009722
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:         2.00 25.0
 Mg+2 + Butyrate- = Mg(Butyrate)+
-	log_k 0.9589
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	4609720
-		#        log K source:	NIST46.4
-		#      Delta H source:	SCD2.62
-		#T and ionic strength:	 0.10 25.0
+          log_k 0.9589
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        4609720
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        SCD2.62
+                    #T and ionic strength:         0.10 25.0
 Ca+2 + Butyrate- = Ca(Butyrate)+
-	log_k 0.9389
-	delta_h 3.3472 kJ
-	-gamma 0 0
-		#                  Id:	1509720
-		#        log K source:	NIST46.4
-		#      Delta H source:	SCD2.62
-		#T and ionic strength:	 0.10 25.0
+          log_k 0.9389
+          delta_h 3.3472 kJ
+          -gamma 0 0
+                    #                  Id:        1509720
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        SCD2.62
+                    #T and ionic strength:         0.10 25.0
 Sr+2 + Butyrate- = Sr(Butyrate)+
-	log_k 0.7889
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	8009721
-		#        log K source:	NIST46.4
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	 0.10 25.0
+          log_k 0.7889
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        8009721
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:         0.10 25.0
 Ba+2 + Butyrate- = Ba(Butyrate)+
-	log_k 0.7389
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	1009721
-		#        log K source:	NIST46.4
-		#      Delta H source:	SCD2.62
-		#T and ionic strength:	 0.10 25.0
+          log_k 0.7389
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        1009721
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        SCD2.62
+                    #T and ionic strength:         0.10 25.0
 Ba+2 + 2 Butyrate- = Ba(Butyrate)2
-	log_k 0.88
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	1009722
-		#        log K source:	SCD2.62
-		#      Delta H source:	SCD2.62
-		#T and ionic strength:	
+          log_k 0.88
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        1009722
+                    #        log K source:        SCD2.62
+                    #      Delta H source:        SCD2.62
+                    #T and ionic strength:        
 H+ + Isobutyrate- = H(Isobutyrate)
-	log_k 4.849
-	delta_h 3.2217 kJ
-	-gamma 0 0
-		#                  Id:	3309731
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 4.849
+          delta_h 3.2217 kJ
+          -gamma 0 0
+                    #                  Id:        3309731
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Zn+2 + Isobutyrate- = Zn(Isobutyrate)+
-	log_k 1.44
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	9509731
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 1.44
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        9509731
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Cu+2 + Isobutyrate- = Cu(Isobutyrate)+
-	log_k 2.17
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	2319731
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 2.17
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        2319731
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Cu+2 + 2 Isobutyrate- = Cu(Isobutyrate)2
-	log_k 3.3
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	2319732
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 3.3
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        2319732
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Fe+3 + Isobutyrate- = Fe(Isobutyrate)+2
-	log_k 4.2
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	2819731
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 4.2
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        2819731
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Ca+2 + Isobutyrate- = Ca(Isobutyrate)+
-	log_k 0.51
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	1509731
-		#        log K source:	SCD2.62
-		#      Delta H source:	SCD2.62
-		#T and ionic strength:	
+          log_k 0.51
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        1509731
+                    #        log K source:        SCD2.62
+                    #      Delta H source:        SCD2.62
+                    #T and ionic strength:        
 H+ + Two_picoline = H(Two_picoline)+
-	log_k 5.95
-	delta_h -25.5224 kJ
-	-gamma 0 0
-		#                  Id:	3309801
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 5.95
+          delta_h -25.5224 kJ
+          -gamma 0 0
+                    #                  Id:        3309801
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Cu+2 + Two_picoline = Cu(Two_picoline)+2
-	log_k 1.3
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	2319801
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 1.3
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        2319801
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Cu+2 + 2 Two_picoline = Cu(Two_picoline)2+2
-	log_k 2.8
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	2319802
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 2.8
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        2319802
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Cu+ + Two_picoline = Cu(Two_picoline)+
-	log_k 5.4
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	2309801
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 5.4
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        2309801
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Cu+ + 2 Two_picoline = Cu(Two_picoline)2+
-	log_k 7.65
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	2309802
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 7.65
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        2309802
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Cu+ + 3 Two_picoline = Cu(Two_picoline)3+
-	log_k 8.5
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	2309803
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 8.5
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        2309803
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Ag+ + Two_picoline = Ag(Two_picoline)+
-	log_k 2.32
-	delta_h -24.2672 kJ
-	-gamma 0 0
-		#                  Id:	209801
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 2.32
+          delta_h -24.2672 kJ
+          -gamma 0 0
+                    #                  Id:        209801
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Ag+ + 2 Two_picoline = Ag(Two_picoline)2+
-	log_k 4.68
-	delta_h -42.6768 kJ
-	-gamma 0 0
-		#                  Id:	209802
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 4.68
+          delta_h -42.6768 kJ
+          -gamma 0 0
+                    #                  Id:        209802
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Ni+2 + Two_picoline = Ni(Two_picoline)+2
-	log_k 0.4
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	5409801
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 0.4
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        5409801
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 H+ + Three_picoline = H(Three_picoline)+
-	log_k 5.7
-	delta_h -23.8488 kJ
-	-gamma 0 0
-		#                  Id:	3309811
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 5.7
+          delta_h -23.8488 kJ
+          -gamma 0 0
+                    #                  Id:        3309811
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Zn+2 + Three_picoline = Zn(Three_picoline)+2
-	log_k 1
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	9509811
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 1
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        9509811
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Zn+2 + 2 Three_picoline = Zn(Three_picoline)2+2
-	log_k 2.1
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	9509812
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 2.1
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        9509812
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Zn+2 + 3 Three_picoline = Zn(Three_picoline)3+2
-	log_k 2.6
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	9509813
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 2.6
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        9509813
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Zn+2 + 4 Three_picoline = Zn(Three_picoline)4+2
-	log_k 3.7
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	9509814
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 3.7
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        9509814
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Cd+2 + Three_picoline = Cd(Three_picoline)+2
-	log_k 1.42
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	1609811
-		#        log K source:	SCD2.62
-		#      Delta H source:	SCD2.62
-		#T and ionic strength:	
+          log_k 1.42
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        1609811
+                    #        log K source:        SCD2.62
+                    #      Delta H source:        SCD2.62
+                    #T and ionic strength:        
 Cd+2 + 2 Three_picoline = Cd(Three_picoline)2+2
-	log_k 2.27
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	1609812
-		#        log K source:	SCD2.62
-		#      Delta H source:	SCD2.62
-		#T and ionic strength:	
+          log_k 2.27
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        1609812
+                    #        log K source:        SCD2.62
+                    #      Delta H source:        SCD2.62
+                    #T and ionic strength:        
 Cd+2 + 3 Three_picoline = Cd(Three_picoline)3+2
-	log_k 3.6
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	1609813
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 3.6
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        1609813
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Cd+2 + 4 Three_picoline = Cd(Three_picoline)4+2
-	log_k 4
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	1609814
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 4
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        1609814
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Cu+ + Three_picoline = Cu(Three_picoline)+
-	log_k 5.6
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	2309811
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 5.6
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        2309811
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Cu+ + 2 Three_picoline = Cu(Three_picoline)2+
-	log_k 7.78
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	2309812
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 7.78
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        2309812
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Cu+ + 3 Three_picoline = Cu(Three_picoline)3+
-	log_k 8.6
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	2309813
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 8.6
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        2309813
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Cu+ + 4 Three_picoline = Cu(Three_picoline)4+
-	log_k 9
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	2309814
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 9
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        2309814
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Cu+2 + Three_picoline = Cu(Three_picoline)+2
-	log_k 2.77
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	2319811
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 2.77
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        2319811
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Cu+2 + 2 Three_picoline = Cu(Three_picoline)2+2
-	log_k 4.8
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	2319812
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 4.8
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        2319812
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Cu+2 + 3 Three_picoline = Cu(Three_picoline)3+2
-	log_k 6.3
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	2319813
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 6.3
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        2319813
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Cu+2 + 4 Three_picoline = Cu(Three_picoline)4+2
-	log_k 7.2
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	2319814
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 7.2
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        2319814
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Ag+ + Three_picoline = Ag(Three_picoline)+
-	log_k 2.2
-	delta_h -21.7568 kJ
-	-gamma 0 0
-		#                  Id:	209811
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 2.2
+          delta_h -21.7568 kJ
+          -gamma 0 0
+                    #                  Id:        209811
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Ag+ + 2 Three_picoline = Ag(Three_picoline)2+
-	log_k 4.46
-	delta_h -49.7896 kJ
-	-gamma 0 0
-		#                  Id:	209812
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 4.46
+          delta_h -49.7896 kJ
+          -gamma 0 0
+                    #                  Id:        209812
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Ni+2 + Three_picoline = Ni(Three_picoline)+2
-	log_k 1.87
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	5409811
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 1.87
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        5409811
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Ni+2 + 2 Three_picoline = Ni(Three_picoline)2+2
-	log_k 3.3
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	5409812
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 3.3
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        5409812
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Ni+2 + 3 Three_picoline = Ni(Three_picoline)3+2
-	log_k 4.1
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	5409813
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 4.1
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        5409813
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Ni+2 + 4 Three_picoline = Ni(Three_picoline)4+2
-	log_k 4.6
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	5409814
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 4.6
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        5409814
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Co+2 + Three_picoline = Co(Three_picoline)+2
-	log_k 1.4
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	2009811
-		#        log K source:	NIST46.4
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	 0.50 25.0
+          log_k 1.4
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        2009811
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:         0.50 25.0
 Co+2 + 2 Three_picoline = Co(Three_picoline)2+2
-	log_k 2.2
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	2009812
-		#        log K source:	NIST46.4
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	 0.50 25.0
+          log_k 2.2
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        2009812
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:         0.50 25.0
 Co+2 + 3 Three_picoline = Co(Three_picoline)3+2
-	log_k 2.5
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	2009813
-		#        log K source:	NIST46.4
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	 0.50 25.0
+          log_k 2.5
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        2009813
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:         0.50 25.0
 H+ + Four_picoline = H(Four_picoline)+
-	log_k 6.03
-	delta_h -25.3132 kJ
-	-gamma 0 0
-		#                  Id:	3309821
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 6.03
+          delta_h -25.3132 kJ
+          -gamma 0 0
+                    #                  Id:        3309821
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Zn+2 + Four_picoline = Zn(Four_picoline)+2
-	log_k 1.4
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	9509821
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 1.4
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        9509821
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Zn+2 + 2 Four_picoline = Zn(Four_picoline)2+2
-	log_k 2.11
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	9509822
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 2.11
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        9509822
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Zn+2 + 3 Four_picoline = Zn(Four_picoline)3+2
-	log_k 2.85
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	9509823
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 2.85
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        9509823
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Cd+2 + Four_picoline = Cd(Four_picoline)+2
-	log_k 1.59
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	1609821
-		#        log K source:	SCD2.62
-		#      Delta H source:	SCD2.62
-		#T and ionic strength:	
+          log_k 1.59
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        1609821
+                    #        log K source:        SCD2.62
+                    #      Delta H source:        SCD2.62
+                    #T and ionic strength:        
 Cd+2 + 2 Four_picoline = Cd(Four_picoline)2+2
-	log_k 2.4
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	1609822
-		#        log K source:	SCD2.62
-		#      Delta H source:	SCD2.62
-		#T and ionic strength:	
+          log_k 2.4
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        1609822
+                    #        log K source:        SCD2.62
+                    #      Delta H source:        SCD2.62
+                    #T and ionic strength:        
 Cd+2 + 3 Four_picoline = Cd(Four_picoline)3+2
-	log_k 3.18
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	1609823
-		#        log K source:	SCD2.62
-		#      Delta H source:	SCD2.62
-		#T and ionic strength:	
+          log_k 3.18
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        1609823
+                    #        log K source:        SCD2.62
+                    #      Delta H source:        SCD2.62
+                    #T and ionic strength:        
 Cd+2 + 4 Four_picoline = Cd(Four_picoline)4+2
-	log_k 4
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	1609824
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 4
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        1609824
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Cu+ + Four_picoline = Cu(Four_picoline)+
-	log_k 5.65
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	2309821
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 5.65
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        2309821
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Cu+ + 2 Four_picoline = Cu(Four_picoline)2+
-	log_k 8.2
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	2309822
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 8.2
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        2309822
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Cu+ + 3 Four_picoline = Cu(Four_picoline)3+
-	log_k 8.8
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	2309823
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 8.8
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        2309823
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Cu+ + 4 Four_picoline = Cu(Four_picoline)4+
-	log_k 9.2
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	2309824
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 9.2
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        2309824
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Cu+2 + Four_picoline = Cu(Four_picoline)+2
-	log_k 2.88
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	2319821
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 2.88
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        2319821
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Cu+2 + 2 Four_picoline = Cu(Four_picoline)2+2
-	log_k 5.16
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	2319822
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 5.16
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        2319822
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Cu+2 + 3 Four_picoline = Cu(Four_picoline)3+2
-	log_k 6.77
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	2319823
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 6.77
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        2319823
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Cu+2 + 4 Four_picoline = Cu(Four_picoline)4+2
-	log_k 8.08
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	2319824
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 8.08
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        2319824
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Cu+2 + 5 Four_picoline = Cu(Four_picoline)5+2
-	log_k 8.3
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	2319825
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 8.3
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        2319825
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Ag+ + Four_picoline = Ag(Four_picoline)+
-	log_k 2.03
-	delta_h -25.5224 kJ
-	-gamma 0 0
-		#                  Id:	209821
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 2.03
+          delta_h -25.5224 kJ
+          -gamma 0 0
+                    #                  Id:        209821
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Ag+ + 2 Four_picoline = Ag(Four_picoline)2+
-	log_k 4.39
-	delta_h -53.5552 kJ
-	-gamma 0 0
-		#                  Id:	209822
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 4.39
+          delta_h -53.5552 kJ
+          -gamma 0 0
+                    #                  Id:        209822
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Ni+2 + Four_picoline = Ni(Four_picoline)+2
-	log_k 2.11
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	5409821
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 2.11
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        5409821
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Ni+2 + 2 Four_picoline = Ni(Four_picoline)2+2
-	log_k 3.59
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	5409822
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 3.59
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        5409822
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Ni+2 + 3 Four_picoline = Ni(Four_picoline)3+2
-	log_k 4.34
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	5409823
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 4.34
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        5409823
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Ni+2 + 4 Four_picoline = Ni(Four_picoline)4+2
-	log_k 4.7
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	5409824
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 4.7
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        5409824
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Co+2 + Four_picoline = Co(Four_picoline)+2
-	log_k 1.56
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	2009821
-		#        log K source:	NIST46.4
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	 0.50 25.0
+          log_k 1.56
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        2009821
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:         0.50 25.0
 Co+2 + 2 Four_picoline = Co(Four_picoline)2+2
-	log_k 2.51
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	2009822
-		#        log K source:	NIST46.4
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	 0.50 25.0
+          log_k 2.51
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        2009822
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:         0.50 25.0
 Co+2 + 3 Four_picoline = Co(Four_picoline)3+2
-	log_k 2.94
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	2009823
-		#        log K source:	NIST46.4
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	 0.50 25.0
+          log_k 2.94
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        2009823
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:         0.50 25.0
 Co+2 + 4 Four_picoline = Co(Four_picoline)4+2
-	log_k 3.17
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	2009824
-		#        log K source:	NIST46.4
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	 0.50 25.0
+          log_k 3.17
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        2009824
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:         0.50 25.0
 H+ + Formate- = H(Formate)
-	log_k 3.745
-	delta_h 0.1674 kJ
-	-gamma 0 0
-		#                  Id:	3309831
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 3.745
+          delta_h 0.1674 kJ
+          -gamma 0 0
+                    #                  Id:        3309831
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Pb+2 + Formate- = Pb(Formate)+
-	log_k 2.2
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	6009831
-		#        log K source:	SCD2.62
-		#      Delta H source:	SCD2.62
-		#T and ionic strength:	
+          log_k 2.2
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        6009831
+                    #        log K source:        SCD2.62
+                    #      Delta H source:        SCD2.62
+                    #T and ionic strength:        
 Zn+2 + Formate- = Zn(Formate)+
-	log_k 1.44
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	9509831
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 1.44
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        9509831
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Cd+2 + Formate- = Cd(Formate)+
-	log_k 1.7
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	1609831
-		#        log K source:	SCD2.62
-		#      Delta H source:	SCD2.62
-		#T and ionic strength:	
+          log_k 1.7
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        1609831
+                    #        log K source:        SCD2.62
+                    #      Delta H source:        SCD2.62
+                    #T and ionic strength:        
 Hg(OH)2 + Formate- + 2 H+ = Hg(Formate)+ + 2 H2O
-	log_k 9.6
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	3619831
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 9.6
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        3619831
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Cu+2 + Formate- = Cu(Formate)+
-	log_k 2
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	2319831
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 2
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        2319831
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Ni+2 + Formate- = Ni(Formate)+
-	log_k 1.22
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	5409831
-		#        log K source:	SCD2.62
-		#      Delta H source:	SCD2.62
-		#T and ionic strength:	
+          log_k 1.22
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        5409831
+                    #        log K source:        SCD2.62
+                    #      Delta H source:        SCD2.62
+                    #T and ionic strength:        
 Co+2 + Formate- = Co(Formate)+
-	log_k 1.209
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	2009831
-		#        log K source:	NIST46.4
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	 0.50 30.0
+          log_k 1.209
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        2009831
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:         0.50 30.0
 Co+2 + 2 Formate- = Co(Formate)2
-	log_k 1.1365
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	2009832
-		#        log K source:	NIST46.4
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	 2.00 25.0
+          log_k 1.1365
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        2009832
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:         2.00 25.0
 Cr+2 + Formate- = Cr(Formate)+
-	log_k 1.07
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	2109831
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 1.07
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        2109831
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Mg+2 + Formate- = Mg(Formate)+
-	log_k 1.43
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	4609831
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 1.43
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        4609831
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Ca+2 + Formate- = Ca(Formate)+
-	log_k 1.43
-	delta_h 4.184 kJ
-	-gamma 0 0
-		#                  Id:	1509831
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 1.43
+          delta_h 4.184 kJ
+          -gamma 0 0
+                    #                  Id:        1509831
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Sr+2 + Formate- = Sr(Formate)+
-	log_k 1.39
-	delta_h 4 kJ
-	-gamma 0 0
-		#                  Id:	8009831
-		#        log K source:	NIST46.4
-		#      Delta H source:	NIST46.4
-		#T and ionic strength:	 0.00 25.0
+          log_k 1.39
+          delta_h 4 kJ
+          -gamma 0 0
+                    #                  Id:        8009831
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        NIST46.4
+                    #T and ionic strength:         0.00 25.0
 Ba+2 + Formate- = Ba(Formate)+
-	log_k 1.38
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	1009831
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 1.38
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        1009831
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 H+ + Isovalerate- = H(Isovalerate)
-	log_k 4.781
-	delta_h 4.5606 kJ
-	-gamma 0 0
-		#                  Id:	3309841
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 4.781
+          delta_h 4.5606 kJ
+          -gamma 0 0
+                    #                  Id:        3309841
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Zn+2 + Isovalerate- = Zn(Isovalerate)+
-	log_k 1.39
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	9509841
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 1.39
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        9509841
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Cu+2 + Isovalerate- = Cu(Isovalerate)+
-	log_k 2.08
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	2319841
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 2.08
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        2319841
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Ca+2 + Isovalerate- = Ca(Isovalerate)+
-	log_k 0.2
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	1509841
-		#        log K source:	SCD2.62
-		#      Delta H source:	SCD2.62
-		#T and ionic strength:	
+          log_k 0.2
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        1509841
+                    #        log K source:        SCD2.62
+                    #      Delta H source:        SCD2.62
+                    #T and ionic strength:        
 H+ + Valerate- = H(Valerate)
-	log_k 4.843
-	delta_h 2.887 kJ
-	-gamma 0 0
-		#                  Id:	3309851
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 4.843
+          delta_h 2.887 kJ
+          -gamma 0 0
+                    #                  Id:        3309851
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Cu+2 + Valerate- = Cu(Valerate)+
-	log_k 2.12
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	2319851
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 2.12
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        2319851
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Ca+2 + Valerate- = Ca(Valerate)+
-	log_k 0.3
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	1509851
-		#        log K source:	SCD2.62
-		#      Delta H source:	SCD2.62
-		#T and ionic strength:	
+          log_k 0.3
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        1509851
+                    #        log K source:        SCD2.62
+                    #      Delta H source:        SCD2.62
+                    #T and ionic strength:        
 Ba+2 + Valerate- = Ba(Valerate)+
-	log_k -0.2
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	1009851
-		#        log K source:	SCD2.62
-		#      Delta H source:	SCD2.62
-		#T and ionic strength:	
+          log_k -0.2
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        1009851
+                    #        log K source:        SCD2.62
+                    #      Delta H source:        SCD2.62
+                    #T and ionic strength:        
 H+ + Acetate- = H(Acetate)
-	log_k 4.757
-	delta_h 0.41 kJ
-	-gamma 0 0
-		#                  Id:	3309921
-		#        log K source:	NIST46.4
-		#      Delta H source:	NIST46.4
-		#T and ionic strength:	 0.00 25.0
+          log_k 4.757
+          delta_h 0.41 kJ
+          -gamma 0 0
+                    #                  Id:        3309921
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        NIST46.4
+                    #T and ionic strength:         0.00 25.0
 Sn(OH)2 + 2 H+ + Acetate- = Sn(Acetate)+ + 2 H2O
-	log_k 10.0213
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	7909921
-		#        log K source:	NIST46.4
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	 3.00 25.0
+          log_k 10.0213
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        7909921
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:         3.00 25.0
 Sn(OH)2 + 2 H+ + 2 Acetate- = Sn(Acetate)2 + 2 H2O
-	log_k 12.32
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	7909922
-		#        log K source:	NIST46.4
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	 3.00 25.0
+          log_k 12.32
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        7909922
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:         3.00 25.0
 Sn(OH)2 + 2 H+ + 3 Acetate- = Sn(Acetate)3- + 2 H2O
-	log_k 13.55
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	7909923
-		#        log K source:	NIST46.4
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	 3.00 25.0
+          log_k 13.55
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        7909923
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:         3.00 25.0
 Pb+2 + Acetate- = Pb(Acetate)+
-	log_k 2.68
-	delta_h -0.4 kJ
-	-gamma 0 0
-		#                  Id:	6009921
-		#        log K source:	NIST46.4
-		#      Delta H source:	NIST46.4
-		#T and ionic strength:	 0.00 25.0
+          log_k 2.68
+          delta_h -0.4 kJ
+          -gamma 0 0
+                    #                  Id:        6009921
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        NIST46.4
+                    #T and ionic strength:         0.00 25.0
 Pb+2 + 2 Acetate- = Pb(Acetate)2
-	log_k 4.08
-	delta_h -0.8 kJ
-	-gamma 0 0
-		#                  Id:	6009922
-		#        log K source:	NIST46.4
-		#      Delta H source:	NIST46.4
-		#T and ionic strength:	 0.00 25.0
+          log_k 4.08
+          delta_h -0.8 kJ
+          -gamma 0 0
+                    #                  Id:        6009922
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        NIST46.4
+                    #T and ionic strength:         0.00 25.0
 Tl+ + Acetate- = Tl(Acetate)
-	log_k -0.11
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	8709921
-		#        log K source:	NIST46.4
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	 0.00 25.0
+          log_k -0.11
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        8709921
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:         0.00 25.0
 Zn+2 + Acetate- = Zn(Acetate)+
-	log_k 1.58
-	delta_h 8.3 kJ
-	-gamma 0 0
-		#                  Id:	9509921
-		#        log K source:	NIST46.4
-		#      Delta H source:	NIST46.4
-		#T and ionic strength:	 0.00 25.0
+          log_k 1.58
+          delta_h 8.3 kJ
+          -gamma 0 0
+                    #                  Id:        9509921
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        NIST46.4
+                    #T and ionic strength:         0.00 25.0
 Zn+2 + 2 Acetate- = Zn(Acetate)2
-	log_k 2.6434
-	delta_h 22 kJ
-	-gamma 0 0
-		#                  Id:	9509922
-		#        log K source:	NIST46.4
-		#      Delta H source:	NIST46.4
-		#T and ionic strength:	 0.10 25.0
+          log_k 2.6434
+          delta_h 22 kJ
+          -gamma 0 0
+                    #                  Id:        9509922
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        NIST46.4
+                    #T and ionic strength:         0.10 25.0
 Cd+2 + Acetate- = Cd(Acetate)+
-	log_k 1.93
-	delta_h 9.6 kJ
-	-gamma 0 0
-		#                  Id:	1609921
-		#        log K source:	NIST46.4
-		#      Delta H source:	NIST46.4
-		#T and ionic strength:	 0.00 25.0
+          log_k 1.93
+          delta_h 9.6 kJ
+          -gamma 0 0
+                    #                  Id:        1609921
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        NIST46.4
+                    #T and ionic strength:         0.00 25.0
 Cd+2 + 2 Acetate- = Cd(Acetate)2
-	log_k 2.86
-	delta_h 15 kJ
-	-gamma 0 0
-		#                  Id:	1609922
-		#        log K source:	NIST46.4
-		#      Delta H source:	NIST46.4
-		#T and ionic strength:	 0.00 25.0
+          log_k 2.86
+          delta_h 15 kJ
+          -gamma 0 0
+                    #                  Id:        1609922
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        NIST46.4
+                    #T and ionic strength:         0.00 25.0
 Hg(OH)2 + 2 H+ + Acetate- = Hg(Acetate)+ + 2 H2O
-	log_k 10.494
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	3619920
-		#        log K source:	NIST46.4
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	 0.00 25.0
+          log_k 10.494
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        3619920
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:         0.00 25.0
 Hg(OH)2 + 2 H+ + 2 Acetate- = Hg(Acetate)2 + 2 H2O
-	log_k 13.83
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	3619921
-		#        log K source:	NIST46.4
-		#      Delta H source:	SCD2.62
-		#T and ionic strength:	 3.00 25.0
+          log_k 13.83
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        3619921
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        SCD2.62
+                    #T and ionic strength:         3.00 25.0
 Cu+2 + Acetate- = Cu(Acetate)+
-	log_k 2.21
-	delta_h 7.1 kJ
-	-gamma 0 0
-		#                  Id:	2319921
-		#        log K source:	NIST46.4
-		#      Delta H source:	NIST46.4
-		#T and ionic strength:	 0.00 25.0
+          log_k 2.21
+          delta_h 7.1 kJ
+          -gamma 0 0
+                    #                  Id:        2319921
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        NIST46.4
+                    #T and ionic strength:         0.00 25.0
 Cu+2 + 2 Acetate- = Cu(Acetate)2
-	log_k 3.4
-	delta_h 12 kJ
-	-gamma 0 0
-		#                  Id:	2319922
-		#        log K source:	NIST46.4
-		#      Delta H source:	NIST46.4
-		#T and ionic strength:	 0.00 25.0
+          log_k 3.4
+          delta_h 12 kJ
+          -gamma 0 0
+                    #                  Id:        2319922
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        NIST46.4
+                    #T and ionic strength:         0.00 25.0
 Cu+2 + 3 Acetate- = Cu(Acetate)3-
-	log_k 3.9434
-	delta_h 6.2 kJ
-	-gamma 0 0
-		#                  Id:	2319923
-		#        log K source:	NIST46.4
-		#      Delta H source:	NIST46.4
-		#T and ionic strength:	 0.10 25.0
+          log_k 3.9434
+          delta_h 6.2 kJ
+          -gamma 0 0
+                    #                  Id:        2319923
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        NIST46.4
+                    #T and ionic strength:         0.10 25.0
 Ag+ + Acetate- = Ag(Acetate)
-	log_k 0.73
-	delta_h 3 kJ
-	-gamma 0 0
-		#                  Id:	209921
-		#        log K source:	NIST46.4
-		#      Delta H source:	NIST46.4
-		#T and ionic strength:	 0.00 25.0
+          log_k 0.73
+          delta_h 3 kJ
+          -gamma 0 0
+                    #                  Id:        209921
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        NIST46.4
+                    #T and ionic strength:         0.00 25.0
 Ag+ + 2 Acetate- = Ag(Acetate)2-
-	log_k 0.64
-	delta_h 3 kJ
-	-gamma 0 0
-		#                  Id:	209922
-		#        log K source:	NIST46.4
-		#      Delta H source:	NIST46.4
-		#T and ionic strength:	 0.00 25.0
+          log_k 0.64
+          delta_h 3 kJ
+          -gamma 0 0
+                    #                  Id:        209922
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        NIST46.4
+                    #T and ionic strength:         0.00 25.0
 Ni+2 + Acetate- = Ni(Acetate)+
-	log_k 1.37
-	delta_h 8.7 kJ
-	-gamma 0 0
-		#                  Id:	5409921
-		#        log K source:	NIST46.4
-		#      Delta H source:	NIST46.4
-		#T and ionic strength:	 0.00 25.0
+          log_k 1.37
+          delta_h 8.7 kJ
+          -gamma 0 0
+                    #                  Id:        5409921
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        NIST46.4
+                    #T and ionic strength:         0.00 25.0
 Ni+2 + 2 Acetate- = Ni(Acetate)2
-	log_k 2.1
-	delta_h 10 kJ
-	-gamma 0 0
-		#                  Id:	5409922
-		#        log K source:	NIST46.4
-		#      Delta H source:	NIST46.4
-		#T and ionic strength:	 0.00 25.0
+          log_k 2.1
+          delta_h 10 kJ
+          -gamma 0 0
+                    #                  Id:        5409922
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        NIST46.4
+                    #T and ionic strength:         0.00 25.0
 Co+2 + Acetate- = Co(Acetate)+
-	log_k 1.38
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	2009921
-		#        log K source:	NIST46.4
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	 0.00 25.0
+          log_k 1.38
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        2009921
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:         0.00 25.0
 Co+2 + 2 Acetate- = Co(Acetate)2
-	log_k 0.7565
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	2009922
-		#        log K source:	NIST46.4
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	 2.00 25.0
+          log_k 0.7565
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        2009922
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:         2.00 25.0
 Fe+2 + Acetate- = Fe(Acetate)+
-	log_k 1.4
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	2809920
-		#        log K source:	NIST46.4
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	 0.00 25.0
+          log_k 1.4
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        2809920
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:         0.00 25.0
 Fe+3 + Acetate- = Fe(Acetate)+2
-	log_k 4.0234
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	2819920
-		#        log K source:	NIST46.4
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	 0.10 20.0
+          log_k 4.0234
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        2819920
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:         0.10 20.0
 Fe+3 + 2 Acetate- = Fe(Acetate)2+
-	log_k 7.5723
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	2819921
-		#        log K source:	NIST46.4
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	 0.10 20.0
+          log_k 7.5723
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        2819921
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:         0.10 20.0
 Fe+3 + 3 Acetate- = Fe(Acetate)3
-	log_k 9.5867
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	2819922
-		#        log K source:	NIST46.4
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	 0.10 20.0
+          log_k 9.5867
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        2819922
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:         0.10 20.0
 Mn+2 + Acetate- = Mn(Acetate)+
-	log_k 1.4
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	4709920
-		#        log K source:	NIST46.4
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	 0.00 25.0
+          log_k 1.4
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        4709920
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:         0.00 25.0
 Cr+2 + Acetate- = Cr(Acetate)+
-	log_k 1.8
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	2109921
-		#        log K source:	NIST46.4
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	 0.00 25.0
+          log_k 1.8
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        2109921
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:         0.00 25.0
 Cr+2 + 2 Acetate- = Cr(Acetate)2
-	log_k 2.92
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	2109922
-		#        log K source:	NIST46.4
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	 0.00 25.0
+          log_k 2.92
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        2109922
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:         0.00 25.0
 Cr(OH)2+ + 2 H+ + Acetate- = Cr(Acetate)+2 + 2 H2O
-	log_k 15.0073
-	delta_h -125.62 kJ
-	-gamma 0 0
-		#                  Id:	2119921
-		#        log K source:	NIST46.4
-		#      Delta H source:	NIST46.4
-		#T and ionic strength:	 0.50 25.0
+          log_k 15.0073
+          delta_h -125.62 kJ
+          -gamma 0 0
+                    #                  Id:        2119921
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        NIST46.4
+                    #T and ionic strength:         0.50 25.0
 Cr(OH)2+ + 2 H+ + 2 Acetate- = Cr(Acetate)2+ + 2 H2O
-	log_k 17.9963
-	delta_h -117.62 kJ
-	-gamma 0 0
-		#                  Id:	2119922
-		#        log K source:	NIST46.4
-		#      Delta H source:	NIST46.4
-		#T and ionic strength:	 0.50 25.0
+          log_k 17.9963
+          delta_h -117.62 kJ
+          -gamma 0 0
+                    #                  Id:        2119922
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        NIST46.4
+                    #T and ionic strength:         0.50 25.0
 Cr(OH)2+ + 2 H+ + 3 Acetate- = Cr(Acetate)3 + 2 H2O
-	log_k 20.7858
-	delta_h -96.62 kJ
-	-gamma 0 0
-		#                  Id:	2119923
-		#        log K source:	NIST46.4
-		#      Delta H source:	NIST46.4
-		#T and ionic strength:	 0.50 25.0
+          log_k 20.7858
+          delta_h -96.62 kJ
+          -gamma 0 0
+                    #                  Id:        2119923
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        NIST46.4
+                    #T and ionic strength:         0.50 25.0
 Be+2 + Acetate- = Be(Acetate)+
-	log_k 2.0489
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	1109921
-		#        log K source:	NIST46.4
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	 0.10 25.0
+          log_k 2.0489
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        1109921
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:         0.10 25.0
 Be+2 + 2 Acetate- = Be(Acetate)2
-	log_k 3.0034
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	1109922
-		#        log K source:	NIST46.4
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	 0.10 25.0
+          log_k 3.0034
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        1109922
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:         0.10 25.0
 Mg+2 + Acetate- = Mg(Acetate)+
-	log_k 1.27
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	4609920
-		#        log K source:	NIST46.4
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	 0.00 25.0
+          log_k 1.27
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        4609920
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:         0.00 25.0
 Ca+2 + Acetate- = Ca(Acetate)+
-	log_k 1.18
-	delta_h 4 kJ
-	-gamma 0 0
-		#                  Id:	1509920
-		#        log K source:	NIST46.4
-		#      Delta H source:	NIST46.4
-		#T and ionic strength:	 0.00 25.0
+          log_k 1.18
+          delta_h 4 kJ
+          -gamma 0 0
+                    #                  Id:        1509920
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        NIST46.4
+                    #T and ionic strength:         0.00 25.0
 Sr+2 + Acetate- = Sr(Acetate)+
-	log_k 1.14
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	8009921
-		#        log K source:	NIST46.4
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	 0.00 25.0
+          log_k 1.14
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        8009921
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:         0.00 25.0
 Ba+2 + Acetate- = Ba(Acetate)+
-	log_k 1.07
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	1009921
-		#        log K source:	NIST46.4
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	 0.00 25.0
+          log_k 1.07
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        1009921
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:         0.00 25.0
 Na+ + Acetate- = Na(Acetate)
-	log_k -0.18
-	delta_h 12 kJ
-	-gamma 0 0
-		#                  Id:	5009920
-		#        log K source:	NIST46.4
-		#      Delta H source:	NIST46.4
-		#T and ionic strength:	 0.00 25.0
+          log_k -0.18
+          delta_h 12 kJ
+          -gamma 0 0
+                    #                  Id:        5009920
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        NIST46.4
+                    #T and ionic strength:         0.00 25.0
 K+ + Acetate- = K(Acetate)
-	log_k -0.1955
-	delta_h 4.184 kJ
-	-gamma 0 0
-		#                  Id:	4109921
-		#        log K source:	NIST46.4
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	 0.10 25.0
+          log_k -0.1955
+          delta_h 4.184 kJ
+          -gamma 0 0
+                    #                  Id:        4109921
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:         0.10 25.0
 H+ + Tartarate-2 = H(Tartarate)-
-	log_k 4.366
-	delta_h -0.7531 kJ
-	-gamma 0 0
-		#                  Id:	3309931
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 4.366
+          delta_h -0.7531 kJ
+          -gamma 0 0
+                    #                  Id:        3309931
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 2 H+ + Tartarate-2 = H2(Tartarate)
-	log_k 7.402
-	delta_h -3.6819 kJ
-	-gamma 0 0
-		#                  Id:	3309932
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 7.402
+          delta_h -3.6819 kJ
+          -gamma 0 0
+                    #                  Id:        3309932
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Sn(OH)2 + 2 H+ + Tartarate-2 = Sn(Tartarate) + 2 H2O
-	log_k 13.1518
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	7909931
-		#        log K source:	NIST46.4
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	 0.10 20.0
+          log_k 13.1518
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        7909931
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:         0.10 20.0
 Pb+2 + Tartarate-2 = Pb(Tartarate)
-	log_k 3.98
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	6009931
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 3.98
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        6009931
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Al+3 + 2 Tartarate-2 = Al(Tartarate)2-
-	log_k 9.37
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	309931
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 9.37
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        309931
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Tl+ + Tartarate-2 = Tl(Tartarate)-
-	log_k 1.4
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	8709931
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 1.4
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        8709931
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Tl+ + Tartarate-2 + H+ = TlH(Tartarate)
-	log_k 4.8
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	8709932
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 4.8
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        8709932
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Zn+2 + Tartarate-2 = Zn(Tartarate)
-	log_k 3.43
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	9509931
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 3.43
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        9509931
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Zn+2 + 2 Tartarate-2 = Zn(Tartarate)2-2
-	log_k 5.5
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	9509932
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 5.5
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        9509932
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Zn+2 + Tartarate-2 + H+ = ZnH(Tartarate)+
-	log_k 5.9
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	9509933
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 5.9
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        9509933
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Cd+2 + Tartarate-2 = Cd(Tartarate)
-	log_k 2.7
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	1609931
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 2.7
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        1609931
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Cd+2 + 2 Tartarate-2 = Cd(Tartarate)2-2
-	log_k 4.1
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	1609932
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 4.1
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        1609932
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Hg(OH)2 + Tartarate-2 + 2 H+ = Hg(Tartarate) + 2 H2O
-	log_k 14
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	3619931
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 14
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        3619931
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Cu+2 + Tartarate-2 = Cu(Tartarate)
-	log_k 3.97
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	2319931
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 3.97
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        2319931
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Cu+2 + Tartarate-2 + H+ = CuH(Tartarate)+
-	log_k 6.7
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	2319932
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 6.7
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        2319932
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Ni+2 + Tartarate-2 = Ni(Tartarate)
-	log_k 3.46
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	5409931
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 3.46
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        5409931
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Ni+2 + Tartarate-2 + H+ = NiH(Tartarate)+
-	log_k 5.89
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	5409932
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 5.89
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        5409932
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Co+2 + Tartarate-2 = Co(Tartarate)
-	log_k 3.05
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	2009931
-		#        log K source:	NIST46.4
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	 0.00 25.0
+          log_k 3.05
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        2009931
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:         0.00 25.0
 Co+2 + 2 Tartarate-2 = Co(Tartarate)2-2
-	log_k 4
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	2009932
-		#        log K source:	NIST46.4
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	 0.00 25.0
+          log_k 4
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        2009932
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:         0.00 25.0
 Co+2 + H+ + Tartarate-2 = CoH(Tartarate)+
-	log_k 5.754
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	2009933
-		#        log K source:	NIST46.4
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	 1.00 20.0
+          log_k 5.754
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        2009933
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:         1.00 20.0
 Fe+2 + Tartarate-2 = Fe(Tartarate)
-	log_k 3.1
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	2809931
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 3.1
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        2809931
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Fe+3 + Tartarate-2 = Fe(Tartarate)+
-	log_k 7.78
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	2819931
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 7.78
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        2819931
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Mn+2 + Tartarate-2 = Mn(Tartarate)
-	log_k 3.38
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	4709931
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 3.38
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        4709931
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Mn+2 + Tartarate-2 + H+ = MnH(Tartarate)+
-	log_k 6
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	4709932
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 6
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        4709932
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Mg+2 + Tartarate-2 = Mg(Tartarate)
-	log_k 2.3
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	4609931
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 2.3
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        4609931
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Mg+2 + Tartarate-2 + H+ = MgH(Tartarate)+
-	log_k 5.75
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	4609932
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 5.75
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        4609932
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Be+2 + Tartarate-2 = Be(Tartarate)
-	log_k 2.768
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	1109931
-		#        log K source:	NIST46.4
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	 0.50 25.0
+          log_k 2.768
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        1109931
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:         0.50 25.0
 Be+2 + 2 Tartarate-2 = Be(Tartarate)2-2
-	log_k 4.008
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	1109932
-		#        log K source:	NIST46.4
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	 0.50 25.0
+          log_k 4.008
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        1109932
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:         0.50 25.0
 Ca+2 + Tartarate-2 = Ca(Tartarate)
-	log_k 2.8
-	delta_h -8.368 kJ
-	-gamma 0 0
-		#                  Id:	1509931
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 2.8
+          delta_h -8.368 kJ
+          -gamma 0 0
+                    #                  Id:        1509931
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Ca+2 + Tartarate-2 + H+ = CaH(Tartarate)+
-	log_k 5.86
-	delta_h -9.1211 kJ
-	-gamma 0 0
-		#                  Id:	1509932
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 5.86
+          delta_h -9.1211 kJ
+          -gamma 0 0
+                    #                  Id:        1509932
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Sr+2 + Tartarate-2 = Sr(Tartarate)
-	log_k 2.55
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	8009931
-		#        log K source:	NIST46.4
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	 0.00 20.0
+          log_k 2.55
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        8009931
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:         0.00 20.0
 Sr+2 + H+ + Tartarate-2 = SrH(Tartarate)+
-	log_k 5.8949
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	8009932
-		#        log K source:	NIST46.4
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	 0.10 25.0
+          log_k 5.8949
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        8009932
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:         0.10 25.0
 Ba+2 + Tartarate-2 = Ba(Tartarate)
-	log_k 2.54
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	1009931
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 2.54
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        1009931
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Ba+2 + Tartarate-2 + H+ = BaH(Tartarate)+
-	log_k 5.77
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	1009932
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 5.77
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        1009932
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Na+ + Tartarate-2 = Na(Tartarate)-
-	log_k 0.9
-	delta_h -0.8368 kJ
-	-gamma 0 0
-		#                  Id:	5009931
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 0.9
+          delta_h -0.8368 kJ
+          -gamma 0 0
+                    #                  Id:        5009931
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Na+ + Tartarate-2 + H+ = NaH(Tartarate)
-	log_k 4.58
-	delta_h -2.8451 kJ
-	-gamma 0 0
-		#                  Id:	5009932
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 4.58
+          delta_h -2.8451 kJ
+          -gamma 0 0
+                    #                  Id:        5009932
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 K+ + Tartarate-2 = K(Tartarate)-
-	log_k 0.8
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	4109931
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 0.8
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        4109931
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 H+ + Glycine- = H(Glycine)
-	log_k 9.778
-	delta_h -44.3504 kJ
-	-gamma 0 0
-		#                  Id:	3309941
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 9.778
+          delta_h -44.3504 kJ
+          -gamma 0 0
+                    #                  Id:        3309941
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 2 H+ + Glycine- = H2(Glycine)+
-	log_k 12.128
-	delta_h -48.4507 kJ
-	-gamma 0 0
-		#                  Id:	3309942
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 12.128
+          delta_h -48.4507 kJ
+          -gamma 0 0
+                    #                  Id:        3309942
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Pb+2 + Glycine- = Pb(Glycine)+
-	log_k 5.47
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	6009941
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 5.47
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        6009941
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Pb+2 + 2 Glycine- = Pb(Glycine)2
-	log_k 8.86
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	6009942
-		#        log K source:	SCD2.62
-		#      Delta H source:	SCD2.62
-		#T and ionic strength:	
+          log_k 8.86
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        6009942
+                    #        log K source:        SCD2.62
+                    #      Delta H source:        SCD2.62
+                    #T and ionic strength:        
 Tl+ + Glycine- = Tl(Glycine)
-	log_k 1.72
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	8709941
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 1.72
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        8709941
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Zn+2 + Glycine- = Zn(Glycine)+
-	log_k 5.38
-	delta_h -11.7152 kJ
-	-gamma 0 0
-		#                  Id:	9509941
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 5.38
+          delta_h -11.7152 kJ
+          -gamma 0 0
+                    #                  Id:        9509941
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Zn+2 + 2 Glycine- = Zn(Glycine)2
-	log_k 9.81
-	delta_h -24.2672 kJ
-	-gamma 0 0
-		#                  Id:	9509942
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 9.81
+          delta_h -24.2672 kJ
+          -gamma 0 0
+                    #                  Id:        9509942
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Zn+2 + 3 Glycine- = Zn(Glycine)3-
-	log_k 12.3
-	delta_h -39.748 kJ
-	-gamma 0 0
-		#                  Id:	9509943
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 12.3
+          delta_h -39.748 kJ
+          -gamma 0 0
+                    #                  Id:        9509943
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Cd+2 + Glycine- = Cd(Glycine)+
-	log_k 4.69
-	delta_h -8.7864 kJ
-	-gamma 0 0
-		#                  Id:	1609941
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 4.69
+          delta_h -8.7864 kJ
+          -gamma 0 0
+                    #                  Id:        1609941
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Cd+2 + 2 Glycine- = Cd(Glycine)2
-	log_k 8.4
-	delta_h -22.5936 kJ
-	-gamma 0 0
-		#                  Id:	1609942
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 8.4
+          delta_h -22.5936 kJ
+          -gamma 0 0
+                    #                  Id:        1609942
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Cd+2 + 3 Glycine- = Cd(Glycine)3-
-	log_k 10.7
-	delta_h -35.9824 kJ
-	-gamma 0 0
-		#                  Id:	1609943
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 10.7
+          delta_h -35.9824 kJ
+          -gamma 0 0
+                    #                  Id:        1609943
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Hg(OH)2 + Glycine- + 2 H+ = Hg(Glycine)+ + 2 H2O
-	log_k 17
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	3619941
-		#        log K source:	SCD2.62
-		#      Delta H source:	SCD2.62
-		#T and ionic strength:	
+          log_k 17
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        3619941
+                    #        log K source:        SCD2.62
+                    #      Delta H source:        SCD2.62
+                    #T and ionic strength:        
 Hg(OH)2 + 2 Glycine- + 2 H+ = Hg(Glycine)2 + 2 H2O
-	log_k 25.8
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	3619942
-		#        log K source:	SCD2.62
-		#      Delta H source:	SCD2.62
-		#T and ionic strength:	
+          log_k 25.8
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        3619942
+                    #        log K source:        SCD2.62
+                    #      Delta H source:        SCD2.62
+                    #T and ionic strength:        
 Cu+ + 2 Glycine- = Cu(Glycine)2-
-	log_k 10.3
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	2309941
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 10.3
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        2309941
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Cu+2 + Glycine- = Cu(Glycine)+
-	log_k 8.57
-	delta_h -25.104 kJ
-	-gamma 0 0
-		#                  Id:	2319941
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 8.57
+          delta_h -25.104 kJ
+          -gamma 0 0
+                    #                  Id:        2319941
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Cu+2 + 2 Glycine- = Cu(Glycine)2
-	log_k 15.7
-	delta_h -54.8104 kJ
-	-gamma 0 0
-		#                  Id:	2319942
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 15.7
+          delta_h -54.8104 kJ
+          -gamma 0 0
+                    #                  Id:        2319942
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Ag+ + Glycine- = Ag(Glycine)
-	log_k 3.51
-	delta_h -19.2464 kJ
-	-gamma 0 0
-		#                  Id:	209941
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 3.51
+          delta_h -19.2464 kJ
+          -gamma 0 0
+                    #                  Id:        209941
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Ag+ + 2 Glycine- = Ag(Glycine)2-
-	log_k 6.89
-	delta_h -48.116 kJ
-	-gamma 0 0
-		#                  Id:	209942
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 6.89
+          delta_h -48.116 kJ
+          -gamma 0 0
+                    #                  Id:        209942
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Ni+2 + Glycine- = Ni(Glycine)+
-	log_k 6.15
-	delta_h -18.828 kJ
-	-gamma 0 0
-		#                  Id:	5409941
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 6.15
+          delta_h -18.828 kJ
+          -gamma 0 0
+                    #                  Id:        5409941
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Ni+2 + 2 Glycine- = Ni(Glycine)2
-	log_k 11.12
-	delta_h -38.0744 kJ
-	-gamma 0 0
-		#                  Id:	5409942
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 11.12
+          delta_h -38.0744 kJ
+          -gamma 0 0
+                    #                  Id:        5409942
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Ni+2 + 3 Glycine- = Ni(Glycine)3-
-	log_k 14.63
-	delta_h -62.3416 kJ
-	-gamma 0 0
-		#                  Id:	5409943
-		#        log K source:	SCD2.62
-		#      Delta H source:	SCD2.62
-		#T and ionic strength:	
+          log_k 14.63
+          delta_h -62.3416 kJ
+          -gamma 0 0
+                    #                  Id:        5409943
+                    #        log K source:        SCD2.62
+                    #      Delta H source:        SCD2.62
+                    #T and ionic strength:        
 Co+2 + Glycine- = Co(Glycine)+
-	log_k 5.07
-	delta_h -12 kJ
-	-gamma 0 0
-		#                  Id:	2009941
-		#        log K source:	NIST46.4
-		#      Delta H source:	NIST46.4
-		#T and ionic strength:	 0.00 25.0
+          log_k 5.07
+          delta_h -12 kJ
+          -gamma 0 0
+                    #                  Id:        2009941
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        NIST46.4
+                    #T and ionic strength:         0.00 25.0
 Co+2 + 2 Glycine- = Co(Glycine)2
-	log_k 9.07
-	delta_h -26 kJ
-	-gamma 0 0
-		#                  Id:	2009942
-		#        log K source:	NIST46.4
-		#      Delta H source:	NIST46.4
-		#T and ionic strength:	 0.00 25.0
+          log_k 9.07
+          delta_h -26 kJ
+          -gamma 0 0
+                    #                  Id:        2009942
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        NIST46.4
+                    #T and ionic strength:         0.00 25.0
 Co+2 + 3 Glycine- = Co(Glycine)3-
-	log_k 11.6
-	delta_h -41 kJ
-	-gamma 0 0
-		#                  Id:	2009943
-		#        log K source:	NIST46.4
-		#      Delta H source:	NIST46.4
-		#T and ionic strength:	 0.00 25.0
+          log_k 11.6
+          delta_h -41 kJ
+          -gamma 0 0
+                    #                  Id:        2009943
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        NIST46.4
+                    #T and ionic strength:         0.00 25.0
 Co+2 + Glycine- + H2O = CoOH(Glycine) + H+
-	log_k -5.02
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	2009944
-		#        log K source:	NIST46.4
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	 0.10 25.0
+          log_k -5.02
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        2009944
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:         0.10 25.0
 Fe+2 + Glycine- = Fe(Glycine)+
-	log_k 4.31
-	delta_h -15.0624 kJ
-	-gamma 0 0
-		#                  Id:	2809941
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 4.31
+          delta_h -15.0624 kJ
+          -gamma 0 0
+                    #                  Id:        2809941
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Fe+2 + 2 Glycine- = Fe(Glycine)2
-	log_k 8.29
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	2809942
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 8.29
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        2809942
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Fe+3 + Glycine- = Fe(Glycine)+2
-	log_k 9.38
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	2819941
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 9.38
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        2819941
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Fe+3 + Glycine- + H+ = FeH(Glycine)+3
-	log_k 11.55
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	2819942
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 11.55
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        2819942
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Mn+2 + Glycine- = Mn(Glycine)+
-	log_k 3.19
-	delta_h -1.2552 kJ
-	-gamma 0 0
-		#                  Id:	4709941
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 3.19
+          delta_h -1.2552 kJ
+          -gamma 0 0
+                    #                  Id:        4709941
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Mn+2 + 2 Glycine- = Mn(Glycine)2
-	log_k 5.4
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	4709942
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 5.4
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        4709942
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Cr(OH)2+ + Glycine- + 2 H+ = Cr(Glycine)+2 + 2 H2O
-	log_k 18.7
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	2119941
-		#        log K source:	SCD2.62
-		#      Delta H source:	SCD2.62
-		#T and ionic strength:	
+          log_k 18.7
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        2119941
+                    #        log K source:        SCD2.62
+                    #      Delta H source:        SCD2.62
+                    #T and ionic strength:        
 Cr(OH)2+ + 2 Glycine- + 2 H+ = Cr(Glycine)2+ + 2 H2O
-	log_k 25.6
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	2119942
-		#        log K source:	SCD2.62
-		#      Delta H source:	SCD2.62
-		#T and ionic strength:	
+          log_k 25.6
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        2119942
+                    #        log K source:        SCD2.62
+                    #      Delta H source:        SCD2.62
+                    #T and ionic strength:        
 Cr(OH)2+ + 3 Glycine- + 2 H+ = Cr(Glycine)3 + 2 H2O
-	log_k 31.6
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	2119943
-		#        log K source:	SCD2.62
-		#      Delta H source:	SCD2.62
-		#T and ionic strength:	
+          log_k 31.6
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        2119943
+                    #        log K source:        SCD2.62
+                    #      Delta H source:        SCD2.62
+                    #T and ionic strength:        
 Mg+2 + Glycine- = Mg(Glycine)+
-	log_k 2.08
-	delta_h 4.184 kJ
-	-gamma 0 0
-		#                  Id:	4609941
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 2.08
+          delta_h 4.184 kJ
+          -gamma 0 0
+                    #                  Id:        4609941
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Ca+2 + Glycine- = Ca(Glycine)+
-	log_k 1.39
-	delta_h -4.184 kJ
-	-gamma 0 0
-		#                  Id:	1509941
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 1.39
+          delta_h -4.184 kJ
+          -gamma 0 0
+                    #                  Id:        1509941
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Ca+2 + Glycine- + H+ = CaH(Glycine)+2
-	log_k 10.1
-	delta_h -35.9824 kJ
-	-gamma 0 0
-		#                  Id:	1509942
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 10.1
+          delta_h -35.9824 kJ
+          -gamma 0 0
+                    #                  Id:        1509942
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Sr+2 + Glycine- = Sr(Glycine)+
-	log_k 0.91
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	8009941
-		#        log K source:	NIST46.4
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	 0.00 25.0
+          log_k 0.91
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        8009941
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:         0.00 25.0
 Ba+2 + Glycine- = Ba(Glycine)+
-	log_k 0.77
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	1009941
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 0.77
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        1009941
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 H+ + Salicylate-2 = H(Salicylate)-
-	log_k 13.7
-	delta_h -35.7732 kJ
-	-gamma 0 0
-		#                  Id:	3309951
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 13.7
+          delta_h -35.7732 kJ
+          -gamma 0 0
+                    #                  Id:        3309951
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 2 H+ + Salicylate-2 = H2(Salicylate)
-	log_k 16.8
-	delta_h -38.7857 kJ
-	-gamma 0 0
-		#                  Id:	3309952
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 16.8
+          delta_h -38.7857 kJ
+          -gamma 0 0
+                    #                  Id:        3309952
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Zn+2 + Salicylate-2 = Zn(Salicylate)
-	log_k 7.71
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	9509951
-		#        log K source:	SCD2.62
-		#      Delta H source:	SCD2.62
-		#T and ionic strength:	
+          log_k 7.71
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        9509951
+                    #        log K source:        SCD2.62
+                    #      Delta H source:        SCD2.62
+                    #T and ionic strength:        
 Zn+2 + Salicylate-2 + H+ = ZnH(Salicylate)+
-	log_k 15.5
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	9509952
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 15.5
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        9509952
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Cd+2 + Salicylate-2 = Cd(Salicylate)
-	log_k 6.2
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	1609951
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 6.2
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        1609951
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Cd+2 + Salicylate-2 + H+ = CdH(Salicylate)+
-	log_k 16
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	1609952
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 16
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        1609952
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Cu+2 + Salicylate-2 = Cu(Salicylate)
-	log_k 11.3
-	delta_h -17.9912 kJ
-	-gamma 0 0
-		#                  Id:	2319951
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 11.3
+          delta_h -17.9912 kJ
+          -gamma 0 0
+                    #                  Id:        2319951
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Cu+2 + 2 Salicylate-2 = Cu(Salicylate)2-2
-	log_k 19.3
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	2319952
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 19.3
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        2319952
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Cu+2 + Salicylate-2 + H+ = CuH(Salicylate)+
-	log_k 14.8
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	2319953
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 14.8
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        2319953
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Ni+2 + Salicylate-2 = Ni(Salicylate)
-	log_k 8.2
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	5409951
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 8.2
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        5409951
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Ni+2 + 2 Salicylate-2 = Ni(Salicylate)2-2
-	log_k 12.64
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	5409952
-		#        log K source:	SCD2.62
-		#      Delta H source:	SCD2.62
-		#T and ionic strength:	
+          log_k 12.64
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        5409952
+                    #        log K source:        SCD2.62
+                    #      Delta H source:        SCD2.62
+                    #T and ionic strength:        
 Co+2 + Salicylate-2 = Co(Salicylate)
-	log_k 7.4289
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	2009951
-		#        log K source:	NIST46.4
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	 0.10 20.0
+          log_k 7.4289
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        2009951
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:         0.10 20.0
 Co+2 + 2 Salicylate-2 = Co(Salicylate)2-2
-	log_k 11.8
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	2009952
-		#        log K source:	NIST46.4
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	 0.10 20.0
+          log_k 11.8
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        2009952
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:         0.10 20.0
 Fe+2 + Salicylate-2 = Fe(Salicylate)
-	log_k 7.2
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	2809951
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 7.2
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        2809951
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Fe+2 + 2 Salicylate-2 = Fe(Salicylate)2-2
-	log_k 11.6
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	2809952
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 11.6
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        2809952
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Fe+3 + Salicylate-2 = Fe(Salicylate)+
-	log_k 17.6
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	2819951
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 17.6
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        2819951
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Fe+3 + 2 Salicylate-2 = Fe(Salicylate)2-
-	log_k 29.3
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	2819952
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 29.3
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        2819952
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Mn+2 + Salicylate-2 = Mn(Salicylate)
-	log_k 6.5
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	4709951
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 6.5
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        4709951
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Mn+2 + 2 Salicylate-2 = Mn(Salicylate)2-2
-	log_k 10.1
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	4709952
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 10.1
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        4709952
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Be+2 + Salicylate-2 = Be(Salicylate)
-	log_k 13.3889
-	delta_h -31.7732 kJ
-	-gamma 0 0
-		#                  Id:	1109951
-		#        log K source:	NIST46.4
-		#      Delta H source:	NIST46.4
-		#T and ionic strength:	 0.10 25.0
+          log_k 13.3889
+          delta_h -31.7732 kJ
+          -gamma 0 0
+                    #                  Id:        1109951
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        NIST46.4
+                    #T and ionic strength:         0.10 25.0
 Be+2 + 2 Salicylate-2 = Be(Salicylate)2-2
-	log_k 23.25
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	1109952
-		#        log K source:	NIST46.4
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	 0.10 25.0
+          log_k 23.25
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        1109952
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:         0.10 25.0
 Mg+2 + Salicylate-2 = Mg(Salicylate)
-	log_k 5.76
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	4609951
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 5.76
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        4609951
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Mg+2 + Salicylate-2 + H+ = MgH(Salicylate)+
-	log_k 15.3
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	4609952
-		#        log K source:	SCD2.62
-		#      Delta H source:	SCD2.62
-		#T and ionic strength:	
+          log_k 15.3
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        4609952
+                    #        log K source:        SCD2.62
+                    #      Delta H source:        SCD2.62
+                    #T and ionic strength:        
 Ca+2 + Salicylate-2 = Ca(Salicylate)
-	log_k 4.05
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	1509951
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 4.05
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        1509951
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Ca+2 + Salicylate-2 + H+ = CaH(Salicylate)+
-	log_k 14.3
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	1509952
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 14.3
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        1509952
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Ba+2 + Salicylate-2 + H+ = BaH(Salicylate)+
-	log_k 13.9
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	1009951
-		#        log K source:	SCD2.62
-		#      Delta H source:	SCD2.62
-		#T and ionic strength:	
+          log_k 13.9
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        1009951
+                    #        log K source:        SCD2.62
+                    #      Delta H source:        SCD2.62
+                    #T and ionic strength:        
 H+ + Glutamate-2 = H(Glutamate)-
-	log_k 9.96
-	delta_h -41.0032 kJ
-	-gamma 0 0
-		#                  Id:	3309961
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 9.96
+          delta_h -41.0032 kJ
+          -gamma 0 0
+                    #                  Id:        3309961
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 2 H+ + Glutamate-2 = H2(Glutamate)
-	log_k 14.26
-	delta_h -43.5136 kJ
-	-gamma 0 0
-		#                  Id:	3309962
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 14.26
+          delta_h -43.5136 kJ
+          -gamma 0 0
+                    #                  Id:        3309962
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 3 H+ + Glutamate-2 = H3(Glutamate)+
-	log_k 16.42
-	delta_h -46.8608 kJ
-	-gamma 0 0
-		#                  Id:	3309963
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 16.42
+          delta_h -46.8608 kJ
+          -gamma 0 0
+                    #                  Id:        3309963
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Pb+2 + Glutamate-2 = Pb(Glutamate)
-	log_k 6.43
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	6009961
-		#        log K source:	SCD2.62
-		#      Delta H source:	SCD2.62
-		#T and ionic strength:	
+          log_k 6.43
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        6009961
+                    #        log K source:        SCD2.62
+                    #      Delta H source:        SCD2.62
+                    #T and ionic strength:        
 Pb+2 + 2 Glutamate-2 = Pb(Glutamate)2-2
-	log_k 8.61
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	6009962
-		#        log K source:	SCD2.62
-		#      Delta H source:	SCD2.62
-		#T and ionic strength:	
+          log_k 8.61
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        6009962
+                    #        log K source:        SCD2.62
+                    #      Delta H source:        SCD2.62
+                    #T and ionic strength:        
 Pb+2 + Glutamate-2 + H+ = PbH(Glutamate)+
-	log_k 14.08
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	6009963
-		#        log K source:	SCD2.62
-		#      Delta H source:	SCD2.62
-		#T and ionic strength:	
+          log_k 14.08
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        6009963
+                    #        log K source:        SCD2.62
+                    #      Delta H source:        SCD2.62
+                    #T and ionic strength:        
 Al+3 + Glutamate-2 + H+ = AlH(Glutamate)+2
-	log_k 13.07
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	309961
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 13.07
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        309961
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Zn+2 + Glutamate-2 = Zn(Glutamate)
-	log_k 6.2
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	9509961
-		#        log K source:	SCD2.62
-		#      Delta H source:	SCD2.62
-		#T and ionic strength:	
+          log_k 6.2
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        9509961
+                    #        log K source:        SCD2.62
+                    #      Delta H source:        SCD2.62
+                    #T and ionic strength:        
 Zn+2 + 2 Glutamate-2 = Zn(Glutamate)2-2
-	log_k 9.13
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	9509962
-		#        log K source:	SCD2.62
-		#      Delta H source:	SCD2.62
-		#T and ionic strength:	
+          log_k 9.13
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        9509962
+                    #        log K source:        SCD2.62
+                    #      Delta H source:        SCD2.62
+                    #T and ionic strength:        
 Zn+2 + 3 Glutamate-2 = Zn(Glutamate)3-4
-	log_k 9.8
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	9509963
-		#        log K source:	SCD2.62
-		#      Delta H source:	SCD2.62
-		#T and ionic strength:	
+          log_k 9.8
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        9509963
+                    #        log K source:        SCD2.62
+                    #      Delta H source:        SCD2.62
+                    #T and ionic strength:        
 Cd+2 + Glutamate-2 = Cd(Glutamate)
-	log_k 4.7
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	1609961
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 4.7
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        1609961
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Cd+2 + 2 Glutamate-2 = Cd(Glutamate)2-2
-	log_k 7.59
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	1609962
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 7.59
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        1609962
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Hg(OH)2 + Glutamate-2 + 2 H+ = Hg(Glutamate) + 2 H2O
-	log_k 19.8
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	3619961
-		#        log K source:	SCD2.62
-		#      Delta H source:	SCD2.62
-		#T and ionic strength:	
+          log_k 19.8
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        3619961
+                    #        log K source:        SCD2.62
+                    #      Delta H source:        SCD2.62
+                    #T and ionic strength:        
 Hg(OH)2 + 2 Glutamate-2 + 2 H+ = Hg(Glutamate)2-2 + 2 H2O
-	log_k 26.2
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	3619962
-		#        log K source:	SCD2.62
-		#      Delta H source:	SCD2.62
-		#T and ionic strength:	
+          log_k 26.2
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        3619962
+                    #        log K source:        SCD2.62
+                    #      Delta H source:        SCD2.62
+                    #T and ionic strength:        
 Cu+2 + Glutamate-2 = Cu(Glutamate)
-	log_k 9.17
-	delta_h -20.92 kJ
-	-gamma 0 0
-		#                  Id:	2319961
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 9.17
+          delta_h -20.92 kJ
+          -gamma 0 0
+                    #                  Id:        2319961
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Cu+2 + 2 Glutamate-2 = Cu(Glutamate)2-2
-	log_k 15.78
-	delta_h -48.116 kJ
-	-gamma 0 0
-		#                  Id:	2319962
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 15.78
+          delta_h -48.116 kJ
+          -gamma 0 0
+                    #                  Id:        2319962
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Cu+2 + Glutamate-2 + H+ = CuH(Glutamate)+
-	log_k 13.3
-	delta_h -28.0328 kJ
-	-gamma 0 0
-		#                  Id:	2319963
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 13.3
+          delta_h -28.0328 kJ
+          -gamma 0 0
+                    #                  Id:        2319963
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Ag+ + Glutamate-2 = Ag(Glutamate)-
-	log_k 4.22
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	209961
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 4.22
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        209961
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Ag+ + 2 Glutamate-2 = Ag(Glutamate)2-3
-	log_k 7.36
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	209962
-		#        log K source:	SCD2.62
-		#      Delta H source:	SCD2.62
-		#T and ionic strength:	
+          log_k 7.36
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        209962
+                    #        log K source:        SCD2.62
+                    #      Delta H source:        SCD2.62
+                    #T and ionic strength:        
 2 Ag+ + Glutamate-2 = Ag2(Glutamate)
-	log_k 3.4
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	209963
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 3.4
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        209963
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Ni+2 + Glutamate-2 = Ni(Glutamate)
-	log_k 6.47
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	5409961
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 6.47
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        5409961
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Ni+2 + 2 Glutamate-2 = Ni(Glutamate)2-2
-	log_k 10.7
-	delta_h -30.9616 kJ
-	-gamma 0 0
-		#                  Id:	5409962
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 10.7
+          delta_h -30.9616 kJ
+          -gamma 0 0
+                    #                  Id:        5409962
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Co+2 + Glutamate-2 = Co(Glutamate)
-	log_k 5.4178
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	2009961
-		#        log K source:	NIST46.4
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	 0.10 25.0
+          log_k 5.4178
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        2009961
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:         0.10 25.0
 Co+2 + 2 Glutamate-2 = Co(Glutamate)2-2
-	log_k 8.7178
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	2009962
-		#        log K source:	NIST46.4
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	 0.10 25.0
+          log_k 8.7178
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        2009962
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:         0.10 25.0
 Mn+2 + Glutamate-2 = Mn(Glutamate)
-	log_k 4.95
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	4709961
-		#        log K source:	SCD2.62
-		#      Delta H source:	SCD2.62
-		#T and ionic strength:	
+          log_k 4.95
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        4709961
+                    #        log K source:        SCD2.62
+                    #      Delta H source:        SCD2.62
+                    #T and ionic strength:        
 Mn+2 + 2 Glutamate-2 = Mn(Glutamate)2-2
-	log_k 8.48
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	4709962
-		#        log K source:	SCD2.62
-		#      Delta H source:	SCD2.62
-		#T and ionic strength:	
+          log_k 8.48
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        4709962
+                    #        log K source:        SCD2.62
+                    #      Delta H source:        SCD2.62
+                    #T and ionic strength:        
 Cr(OH)2+ + Glutamate-2 + 2 H+ = Cr(Glutamate)+ + 2 H2O
-	log_k 22.6
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	2119961
-		#        log K source:	SCD2.62
-		#      Delta H source:	SCD2.62
-		#T and ionic strength:	
+          log_k 22.6
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        2119961
+                    #        log K source:        SCD2.62
+                    #      Delta H source:        SCD2.62
+                    #T and ionic strength:        
 Cr(OH)2+ + 2 Glutamate-2 + 2 H+ = Cr(Glutamate)2- + 2 H2O
-	log_k 30.7
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	2119962
-		#        log K source:	SCD2.62
-		#      Delta H source:	SCD2.62
-		#T and ionic strength:	
+          log_k 30.7
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        2119962
+                    #        log K source:        SCD2.62
+                    #      Delta H source:        SCD2.62
+                    #T and ionic strength:        
 Cr(OH)2+ + Glutamate-2 + 3 H+ = CrH(Glutamate)+2 + 2 H2O
-	log_k 25.2
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	2119963
-		#        log K source:	SCD2.62
-		#      Delta H source:	SCD2.62
-		#T and ionic strength:	
+          log_k 25.2
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        2119963
+                    #        log K source:        SCD2.62
+                    #      Delta H source:        SCD2.62
+                    #T and ionic strength:        
 Mg+2 + Glutamate-2 = Mg(Glutamate)
-	log_k 2.8
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	4609961
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 2.8
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        4609961
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Ca+2 + Glutamate-2 = Ca(Glutamate)
-	log_k 2.06
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	1509961
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 2.06
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        1509961
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Ca+2 + Glutamate-2 + H+ = CaH(Glutamate)+
-	log_k 11.13
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	1509962
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 11.13
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        1509962
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Sr+2 + Glutamate-2 = Sr(Glutamate)
-	log_k 2.2278
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	8009961
-		#        log K source:	NIST46.4
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	 0.10 25.0
+          log_k 2.2278
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        8009961
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:         0.10 25.0
 Ba+2 + Glutamate-2 = Ba(Glutamate)
-	log_k 2.14
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	1009961
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 2.14
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        1009961
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 H+ + Phthalate-2 = H(Phthalate)-
-	log_k 5.408
-	delta_h 2.1757 kJ
-	-gamma 0 0
-		#                  Id:	3309971
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 5.408
+          delta_h 2.1757 kJ
+          -gamma 0 0
+                    #                  Id:        3309971
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 2 H+ + Phthalate-2 = H2(Phthalate)
-	log_k 8.358
-	delta_h 4.8534 kJ
-	-gamma 0 0
-		#                  Id:	3309972
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 8.358
+          delta_h 4.8534 kJ
+          -gamma 0 0
+                    #                  Id:        3309972
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Pb+2 + Phthalate-2 = Pb(Phthalate)
-	log_k 4.26
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	6009971
-		#        log K source:	SCD2.62
-		#      Delta H source:	SCD2.62
-		#T and ionic strength:	
+          log_k 4.26
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        6009971
+                    #        log K source:        SCD2.62
+                    #      Delta H source:        SCD2.62
+                    #T and ionic strength:        
 Pb+2 + 2 Phthalate-2 = Pb(Phthalate)2-2
-	log_k 4.83
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	6009972
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 4.83
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        6009972
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Pb+2 + Phthalate-2 + H+ = PbH(Phthalate)+
-	log_k 6.98
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	6009973
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 6.98
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        6009973
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Al+3 + Phthalate-2 = Al(Phthalate)+
-	log_k 4.56
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	309971
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 4.56
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        309971
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Al+3 + 2 Phthalate-2 = Al(Phthalate)2-
-	log_k 7.2
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	309972
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 7.2
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        309972
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Zn+2 + Phthalate-2 = Zn(Phthalate)
-	log_k 2.91
-	delta_h 13.3888 kJ
-	-gamma 0 0
-		#                  Id:	9509971
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 2.91
+          delta_h 13.3888 kJ
+          -gamma 0 0
+                    #                  Id:        9509971
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Zn+2 + 2 Phthalate-2 = Zn(Phthalate)2-2
-	log_k 4.2
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	9509972
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 4.2
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        9509972
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Cd+2 + Phthalate-2 = Cd(Phthalate)
-	log_k 3.43
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	1609971
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 3.43
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        1609971
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Cd+2 + Phthalate-2 + H+ = CdH(Phthalate)+
-	log_k 6.3
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	1609973
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 6.3
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        1609973
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Cd+2 + 2 Phthalate-2 = Cd(Phthalate)2-2
-	log_k 3.7
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	1609972
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 3.7
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        1609972
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Cu+2 + Phthalate-2 = Cu(Phthalate)
-	log_k 4.02
-	delta_h 8.368 kJ
-	-gamma 0 0
-		#                  Id:	2319971
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 4.02
+          delta_h 8.368 kJ
+          -gamma 0 0
+                    #                  Id:        2319971
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Cu+2 + Phthalate-2 + H+ = CuH(Phthalate)+
-	log_k 7.1
-	delta_h 3.8493 kJ
-	-gamma 0 0
-		#                  Id:	2319970
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 7.1
+          delta_h 3.8493 kJ
+          -gamma 0 0
+                    #                  Id:        2319970
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Cu+2 + 2 Phthalate-2 = Cu(Phthalate)2-2
-	log_k 5.3
-	delta_h 15.8992 kJ
-	-gamma 0 0
-		#                  Id:	2319972
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 5.3
+          delta_h 15.8992 kJ
+          -gamma 0 0
+                    #                  Id:        2319972
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Ni+2 + Phthalate-2 = Ni(Phthalate)
-	log_k 2.95
-	delta_h 7.5312 kJ
-	-gamma 0 0
-		#                  Id:	5409971
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 2.95
+          delta_h 7.5312 kJ
+          -gamma 0 0
+                    #                  Id:        5409971
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Ni+2 + Phthalate-2 + H+ = NiH(Phthalate)+
-	log_k 6.6
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	5409972
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 6.6
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        5409972
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Co+2 + Phthalate-2 = Co(Phthalate)
-	log_k 2.83
-	delta_h 7.9 kJ
-	-gamma 0 0
-		#                  Id:	2009971
-		#        log K source:	NIST46.4
-		#      Delta H source:	NIST46.4
-		#T and ionic strength:	 0.00 25.0
+          log_k 2.83
+          delta_h 7.9 kJ
+          -gamma 0 0
+                    #                  Id:        2009971
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        NIST46.4
+                    #T and ionic strength:         0.00 25.0
 Co+2 + H+ + Phthalate-2 = CoH(Phthalate)+
-	log_k 7.227
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	2009972
-		#        log K source:	NIST46.4
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	 0.50 25.0
+          log_k 7.227
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        2009972
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:         0.50 25.0
 Mn+2 + Phthalate-2 = Mn(Phthalate)
-	log_k 2.74
-	delta_h 10.0416 kJ
-	-gamma 0 0
-		#                  Id:	4709971
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 2.74
+          delta_h 10.0416 kJ
+          -gamma 0 0
+                    #                  Id:        4709971
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Cr(OH)2+ + Phthalate-2 + 2 H+ = Cr(Phthalate)+ + 2 H2O
-	log_k 16.3
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	2119971
-		#        log K source:	SCD2.62
-		#      Delta H source:	SCD2.62
-		#T and ionic strength:	
+          log_k 16.3
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        2119971
+                    #        log K source:        SCD2.62
+                    #      Delta H source:        SCD2.62
+                    #T and ionic strength:        
 Cr(OH)2+ + 2 Phthalate-2 + 2 H+ = Cr(Phthalate)2- + 2 H2O
-	log_k 21.2
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	2119972
-		#        log K source:	SCD2.62
-		#      Delta H source:	SCD2.62
-		#T and ionic strength:	
+          log_k 21.2
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        2119972
+                    #        log K source:        SCD2.62
+                    #      Delta H source:        SCD2.62
+                    #T and ionic strength:        
 Cr(OH)2+ + 3 Phthalate-2 + 2 H+ = Cr(Phthalate)3-3 + 2 H2O
-	log_k 23.3
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	2119973
-		#        log K source:	SCD2.62
-		#      Delta H source:	SCD2.62
-		#T and ionic strength:	
+          log_k 23.3
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        2119973
+                    #        log K source:        SCD2.62
+                    #      Delta H source:        SCD2.62
+                    #T and ionic strength:        
 Be+2 + Phthalate-2 = Be(Phthalate)
-	log_k 4.8278
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	1109971
-		#        log K source:	NIST46.4
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	 0.10 25.0
+          log_k 4.8278
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        1109971
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:         0.10 25.0
 Be+2 + 2 Phthalate-2 = Be(Phthalate)2-2
-	log_k 6.5478
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	1109972
-		#        log K source:	NIST46.4
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	 0.10 25.0
+          log_k 6.5478
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        1109972
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:         0.10 25.0
 Mg+2 + Phthalate-2 = Mg(Phthalate)
-	log_k 2.49
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	4609971
-		#        log K source:	SCD2.62
-		#      Delta H source:	SCD2.62
-		#T and ionic strength:	
+          log_k 2.49
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        4609971
+                    #        log K source:        SCD2.62
+                    #      Delta H source:        SCD2.62
+                    #T and ionic strength:        
 Ca+2 + Phthalate-2 = Ca(Phthalate)
-	log_k 2.45
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	1509970
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 2.45
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        1509970
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Ca+2 + Phthalate-2 + H+ = CaH(Phthalate)+
-	log_k 6.43
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	1509971
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 6.43
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        1509971
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Ba+2 + Phthalate-2 = Ba(Phthalate)
-	log_k 2.33
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	1009971
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 2.33
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        1009971
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Na+ + Phthalate-2 = Na(Phthalate)-
-	log_k 0.8
-	delta_h 4.184 kJ
-	-gamma 0 0
-		#                  Id:	5009970
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 0.8
+          delta_h 4.184 kJ
+          -gamma 0 0
+                    #                  Id:        5009970
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 K+ + Phthalate-2 = K(Phthalate)-
-	log_k 0.7
-	delta_h 3.7656 kJ
-	-gamma 0 0
-		#                  Id:	4109971
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 0.7
+          delta_h 3.7656 kJ
+          -gamma 0 0
+                    #                  Id:        4109971
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 PHASES
 Sulfur
-	S + H+ + 2 e- = HS-
-	log_k -2.1449
-	delta_h -16.3 kJ
+          S + H+ + 2 e- = HS-
+          log_k -2.1449
+          delta_h -16.3 kJ
 Semetal(hex
-	Se + H+ + 2 e- = HSe-
-	log_k -7.7084
-	delta_h 15.9 kJ
+          Se + H+ + 2 e- = HSe-
+          log_k -7.7084
+          delta_h 15.9 kJ
 Semetal(am)
-	Se + H+ + 2 e- = HSe-
-	log_k -7.1099
-	delta_h 10.8784 kJ
+          Se + H+ + 2 e- = HSe-
+          log_k -7.1099
+          delta_h 10.8784 kJ
 Sbmetal
-	Sb + 3 H2O = Sb(OH)3 + 3 H+ + 3 e-
-	log_k -11.6889
-	delta_h 83.89 kJ
+          Sb + 3 H2O = Sb(OH)3 + 3 H+ + 3 e-
+          log_k -11.6889
+          delta_h 83.89 kJ
 Snmetal(wht)
-	Sn + 2 H2O = Sn(OH)2 + 2 H+ + 2 e-
-	log_k -2.3266
-	delta_h -0 kJ
+          Sn + 2 H2O = Sn(OH)2 + 2 H+ + 2 e-
+          log_k -2.3266
+          delta_h -0 kJ
 Pbmetal
-	Pb = Pb+2 + 2 e-
-	log_k 4.2462
-	delta_h 0.92 kJ
+          Pb = Pb+2 + 2 e-
+          log_k 4.2462
+          delta_h 0.92 kJ
 Tlmetal
-	Tl = Tl+ + e-
-	log_k 5.6762
-	delta_h 5.36 kJ
+          Tl = Tl+ + e-
+          log_k 5.6762
+          delta_h 5.36 kJ
 Znmetal
-	Zn = Zn+2 + 2 e-
-	log_k 25.7886
-	delta_h -153.39 kJ
+          Zn = Zn+2 + 2 e-
+          log_k 25.7886
+          delta_h -153.39 kJ
 Cdmetal(alpha)
-	Cd = Cd+2 + 2 e-
-	log_k 13.5147
-	delta_h -75.33 kJ
+          Cd = Cd+2 + 2 e-
+          log_k 13.5147
+          delta_h -75.33 kJ
 Cdmetal(gamma)
-	Cd = Cd+2 + 2 e-
-	log_k 13.618
-	delta_h -75.92 kJ
+          Cd = Cd+2 + 2 e-
+          log_k 13.618
+          delta_h -75.92 kJ
 Hgmetal(l)
-	Hg = 0.5 Hg2+2 + e-
-	log_k -13.4517
-	delta_h 83.435 kJ
+          Hg = 0.5 Hg2+2 + e-
+          log_k -13.4517
+          delta_h 83.435 kJ
 Cumetal
-	Cu = Cu+ + e-
-	log_k -8.756
-	delta_h 71.67 kJ
+          Cu = Cu+ + e-
+          log_k -8.756
+          delta_h 71.67 kJ
 Agmetal
-	Ag = Ag+ + e-
-	log_k -13.5065
-	delta_h 105.79 kJ
+          Ag = Ag+ + e-
+          log_k -13.5065
+          delta_h 105.79 kJ
 Crmetal
-	Cr = Cr+2 + 2 e-
-	log_k 30.4831
-	delta_h -172 kJ
+          Cr = Cr+2 + 2 e-
+          log_k 30.4831
+          delta_h -172 kJ
 Vmetal
-	V = V+3 + 3 e-
-	log_k 44.0253
-	delta_h -259 kJ
+          V = V+3 + 3 e-
+          log_k 44.0253
+          delta_h -259 kJ
 Stibnite
-	Sb2S3 + 6 H2O = 2 Sb(OH)3 + 3 H+ + 3 HS-
-	log_k -50.46
-	delta_h 293.78 kJ
+          Sb2S3 + 6 H2O = 2 Sb(OH)3 + 3 H+ + 3 HS-
+          log_k -50.46
+          delta_h 293.78 kJ
 Orpiment
-	As2S3 + 6 H2O = 2 H3AsO3 + 3 HS- + 3 H+
-	log_k -61.0663
-	delta_h 350.68 kJ
+          As2S3 + 6 H2O = 2 H3AsO3 + 3 HS- + 3 H+
+          log_k -61.0663
+          delta_h 350.68 kJ
 Realgar
-	AsS + 3 H2O = H3AsO3 + HS- + 2 H+ + e-
-	log_k -19.747
-	delta_h 127.8 kJ
+          AsS + 3 H2O = H3AsO3 + HS- + 2 H+ + e-
+          log_k -19.747
+          delta_h 127.8 kJ
 SnS
-	SnS + 2 H2O = Sn(OH)2 + H+ + HS-
-	log_k -19.114
-	delta_h -0 kJ
+          SnS + 2 H2O = Sn(OH)2 + H+ + HS-
+          log_k -19.114
+          delta_h -0 kJ
 SnS2
-	SnS2 + 6 H2O = Sn(OH)6-2 + 4 H+ + 2 HS-
-	log_k -57.4538
-	delta_h -0 kJ
+          SnS2 + 6 H2O = Sn(OH)6-2 + 4 H+ + 2 HS-
+          log_k -57.4538
+          delta_h -0 kJ
 Galena
-	PbS + H+ = Pb+2 + HS-
-	log_k -13.97
-	delta_h 80 kJ
+          PbS + H+ = Pb+2 + HS-
+          log_k -13.97
+          delta_h 80 kJ
 Tl2S
-	Tl2S + H+ = 2 Tl+ + HS-
-	log_k -7.19
-	delta_h 91.52 kJ
+          Tl2S + H+ = 2 Tl+ + HS-
+          log_k -7.19
+          delta_h 91.52 kJ
 ZnS(am)
-	ZnS + H+ = Zn+2 + HS-
-	log_k -9.052
-	delta_h 15.3553 kJ
+          ZnS + H+ = Zn+2 + HS-
+          log_k -9.052
+          delta_h 15.3553 kJ
 Sphalerite
-	ZnS + H+ = Zn+2 + HS-
-	log_k -11.45
-	delta_h 30 kJ
+          ZnS + H+ = Zn+2 + HS-
+          log_k -11.45
+          delta_h 30 kJ
 Wurtzite
-	ZnS + H+ = Zn+2 + HS-
-	log_k -8.95
-	delta_h 21.171 kJ
+          ZnS + H+ = Zn+2 + HS-
+          log_k -8.95
+          delta_h 21.171 kJ
 Greenockite
-	CdS + H+ = Cd+2 + HS-
-	log_k -14.36
-	delta_h 55 kJ
+          CdS + H+ = Cd+2 + HS-
+          log_k -14.36
+          delta_h 55 kJ
 Hg2S
-	Hg2S + H+ = Hg2+2 + HS-
-	log_k -11.6765
-	delta_h 69.7473 kJ
+          Hg2S + H+ = Hg2+2 + HS-
+          log_k -11.6765
+          delta_h 69.7473 kJ
 Cinnabar
-	HgS + 2 H2O = Hg(OH)2 + H+ + HS-
-	log_k -45.694
-	delta_h 253.76 kJ
+          HgS + 2 H2O = Hg(OH)2 + H+ + HS-
+          log_k -45.694
+          delta_h 253.76 kJ
 Metacinnabar
-	HgS + 2 H2O = Hg(OH)2 + H+ + HS-
-	log_k -45.094
-	delta_h 253.72 kJ
+          HgS + 2 H2O = Hg(OH)2 + H+ + HS-
+          log_k -45.094
+          delta_h 253.72 kJ
 Chalcocite
-	Cu2S + H+ = 2 Cu+ + HS-
-	log_k -34.92
-	delta_h 168 kJ
+          Cu2S + H+ = 2 Cu+ + HS-
+          log_k -34.92
+          delta_h 168 kJ
 Djurleite
-	Cu0.066Cu1.868S + H+ = 0.066 Cu+2 + 1.868 Cu+ + HS-
-	log_k -33.92
-	delta_h 200.334 kJ
+          Cu0.066Cu1.868S + H+ = 0.066 Cu+2 + 1.868 Cu+ + HS-
+          log_k -33.92
+          delta_h 200.334 kJ
 Anilite
-	Cu0.25Cu1.5S + H+ = 0.25 Cu+2 + 1.5 Cu+ + HS-
-	log_k -31.878
-	delta_h 182.15 kJ
+          Cu0.25Cu1.5S + H+ = 0.25 Cu+2 + 1.5 Cu+ + HS-
+          log_k -31.878
+          delta_h 182.15 kJ
 BlaubleiII
-	Cu0.6Cu0.8S + H+ = 0.6 Cu+2 + 0.8 Cu+ + HS-
-	log_k -27.279
-	delta_h -0 kJ
+          Cu0.6Cu0.8S + H+ = 0.6 Cu+2 + 0.8 Cu+ + HS-
+          log_k -27.279
+          delta_h -0 kJ
 BlaubleiI
-	Cu0.9Cu0.2S + H+ = 0.9 Cu+2 + 0.2 Cu+ + HS-
-	log_k -24.162
-	delta_h -0 kJ
+          Cu0.9Cu0.2S + H+ = 0.9 Cu+2 + 0.2 Cu+ + HS-
+          log_k -24.162
+          delta_h -0 kJ
 Covellite
-	CuS + H+ = Cu+2 + HS-
-	log_k -22.3
-	delta_h 97 kJ
+          CuS + H+ = Cu+2 + HS-
+          log_k -22.3
+          delta_h 97 kJ
 Chalcopyrite
-	CuFeS2 + 2 H+ = Cu+2 + Fe+2 + 2 HS-
-	log_k -35.27
-	delta_h 148.448 kJ
+          CuFeS2 + 2 H+ = Cu+2 + Fe+2 + 2 HS-
+          log_k -35.27
+          delta_h 148.448 kJ
 Acanthite
-	Ag2S + H+ = 2 Ag+ + HS-
-	log_k -36.22
-	delta_h 227 kJ
+          Ag2S + H+ = 2 Ag+ + HS-
+          log_k -36.22
+          delta_h 227 kJ
 NiS(alpha)
-	NiS + H+ = Ni+2 + HS-
-	log_k -5.6
-	delta_h -0 kJ
+          NiS + H+ = Ni+2 + HS-
+          log_k -5.6
+          delta_h -0 kJ
 NiS(beta)
-	NiS + H+ = Ni+2 + HS-
-	log_k -11.1
-	delta_h -0 kJ
+          NiS + H+ = Ni+2 + HS-
+          log_k -11.1
+          delta_h -0 kJ
 NiS(gamma)
-	NiS + H+ = Ni+2 + HS-
-	log_k -12.8
-	delta_h -0 kJ
+          NiS + H+ = Ni+2 + HS-
+          log_k -12.8
+          delta_h -0 kJ
 CoS(alpha)
-	CoS + H+ = Co+2 + HS-
-	log_k -7.44
-	delta_h -0 kJ
+          CoS + H+ = Co+2 + HS-
+          log_k -7.44
+          delta_h -0 kJ
 CoS(beta)
-	CoS + H+ = Co+2 + HS-
-	log_k -11.07
-	delta_h -0 kJ
+          CoS + H+ = Co+2 + HS-
+          log_k -11.07
+          delta_h -0 kJ
 FeS(ppt)
-	FeS + H+ = Fe+2 + HS-
-	log_k -2.95
-	delta_h -11 kJ
+          FeS + H+ = Fe+2 + HS-
+          log_k -2.95
+          delta_h -11 kJ
 Greigite
-	Fe3S4 + 4 H+ = 2 Fe+3 + Fe+2 + 4 HS-
-	log_k -45.035
-	delta_h -0 kJ
+          Fe3S4 + 4 H+ = 2 Fe+3 + Fe+2 + 4 HS-
+          log_k -45.035
+          delta_h -0 kJ
 Mackinawite
-	FeS + H+ = Fe+2 + HS-
-	log_k -3.6
-	delta_h -0 kJ
+          FeS + H+ = Fe+2 + HS-
+          log_k -3.6
+          delta_h -0 kJ
 Pyrite
-	FeS2 + 2 H+ + 2 e- = Fe+2 + 2 HS-
-	log_k -18.5082
-	delta_h 49.844 kJ
+          FeS2 + 2 H+ + 2 e- = Fe+2 + 2 HS-
+          log_k -18.5082
+          delta_h 49.844 kJ
 MnS(grn)
-	MnS + H+ = Mn+2 + HS-
-	log_k 0.17
-	delta_h -32 kJ
+          MnS + H+ = Mn+2 + HS-
+          log_k 0.17
+          delta_h -32 kJ
 MnS(pnk)
-	MnS + H+ = Mn+2 + HS-
-	log_k 3.34
-	delta_h -0 kJ
+          MnS + H+ = Mn+2 + HS-
+          log_k 3.34
+          delta_h -0 kJ
 MoS2
-	MoS2 + 4 H2O = MoO4-2 + 6 H+ + 2 HS- + 2 e-
-	log_k -70.2596
-	delta_h 389.02 kJ
+          MoS2 + 4 H2O = MoO4-2 + 6 H+ + 2 HS- + 2 e-
+          log_k -70.2596
+          delta_h 389.02 kJ
 BeS
-	BeS + H+ = Be+2 + HS-
-	log_k 19.38
-	delta_h -0 kJ
+          BeS + H+ = Be+2 + HS-
+          log_k 19.38
+          delta_h -0 kJ
 BaS
-	BaS + H+ = Ba+2 + HS-
-	log_k 16.18
-	delta_h -0 kJ
+          BaS + H+ = Ba+2 + HS-
+          log_k 16.18
+          delta_h -0 kJ
 Hg2(Cyanide)2
-	Hg2(Cyanide)2 = Hg2+2 + 2 Cyanide-
-	log_k -39.3
-	delta_h -0 kJ
+          Hg2(Cyanide)2 = Hg2+2 + 2 Cyanide-
+          log_k -39.3
+          delta_h -0 kJ
 CuCyanide
-	CuCyanide = Cu+ + Cyanide-
-	log_k -19.5
-	delta_h -19 kJ
+          CuCyanide = Cu+ + Cyanide-
+          log_k -19.5
+          delta_h -19 kJ
 AgCyanide
-	AgCyanide = Ag+ + Cyanide-
-	log_k -15.74
-	delta_h 110.395 kJ
+          AgCyanide = Ag+ + Cyanide-
+          log_k -15.74
+          delta_h 110.395 kJ
 Ag2(Cyanide)2
-	Ag2(Cyanide)2 = 2 Ag+ + 2 Cyanide-
-	log_k -11.3289
-	delta_h -0 kJ
+          Ag2(Cyanide)2 = 2 Ag+ + 2 Cyanide-
+          log_k -11.3289
+          delta_h -0 kJ
 NaCyanide(cubic)
-	NaCyanide = Cyanide- + Na+
-	log_k 1.6012
-	delta_h 0.969 kJ
+          NaCyanide = Cyanide- + Na+
+          log_k 1.6012
+          delta_h 0.969 kJ
 KCyanide(cubic)
-	KCyanide = Cyanide- + K+
-	log_k 1.4188
-	delta_h 11.93 kJ
+          KCyanide = Cyanide- + K+
+          log_k 1.4188
+          delta_h 11.93 kJ
 Pb2Fe(Cyanide)6
-	Pb2Fe(Cyanide)6 = 2 Pb+2 + Fe+2 + 6 Cyanide-
-	log_k -53.42
-	delta_h -0 kJ
+          Pb2Fe(Cyanide)6 = 2 Pb+2 + Fe+2 + 6 Cyanide-
+          log_k -53.42
+          delta_h -0 kJ
 Zn2Fe(Cyanide)6
-	Zn2Fe(Cyanide)6 = 2 Zn+2 + Fe+2 + 6 Cyanide-
-	log_k -51.08
-	delta_h -0 kJ
+          Zn2Fe(Cyanide)6 = 2 Zn+2 + Fe+2 + 6 Cyanide-
+          log_k -51.08
+          delta_h -0 kJ
 Cd2Fe(Cyanide)6
-	Cd2Fe(Cyanide)6 = 2 Cd+2 + Fe+2 + 6 Cyanide-
-	log_k -52.78
-	delta_h -0 kJ
+          Cd2Fe(Cyanide)6 = 2 Cd+2 + Fe+2 + 6 Cyanide-
+          log_k -52.78
+          delta_h -0 kJ
 Ag4Fe(Cyanide)6
-	Ag4Fe(Cyanide)6 = 4 Ag+ + Fe+2 + 6 Cyanide-
-	log_k -79.47
-	delta_h -0 kJ
+          Ag4Fe(Cyanide)6 = 4 Ag+ + Fe+2 + 6 Cyanide-
+          log_k -79.47
+          delta_h -0 kJ
 Ag3Fe(Cyanide)6
-	Ag3Fe(Cyanide)6 = 3 Ag+ + Fe+3 + 6 Cyanide-
-	log_k -72.7867
-	delta_h -0 kJ
+          Ag3Fe(Cyanide)6 = 3 Ag+ + Fe+3 + 6 Cyanide-
+          log_k -72.7867
+          delta_h -0 kJ
 Mn3(Fe(Cyanide)6)2
-	Mn3(Fe(Cyanide)6)2 = 3 Mn+2 + 2 Fe+3 + 12 Cyanide-
-	log_k -105.4
-	delta_h -0 kJ
+          Mn3(Fe(Cyanide)6)2 = 3 Mn+2 + 2 Fe+3 + 12 Cyanide-
+          log_k -105.4
+          delta_h -0 kJ
 Sb2Se3
-	Sb2Se3 + 6 H2O = 2 Sb(OH)3 + 3 HSe- + 3 H+
-	log_k -67.7571
-	delta_h 343.046 kJ
+          Sb2Se3 + 6 H2O = 2 Sb(OH)3 + 3 HSe- + 3 H+
+          log_k -67.7571
+          delta_h 343.046 kJ
 SnSe
-	SnSe + 2 H2O = Sn(OH)2 + H+ + HSe-
-	log_k -30.494
-	delta_h -0 kJ
+          SnSe + 2 H2O = Sn(OH)2 + H+ + HSe-
+          log_k -30.494
+          delta_h -0 kJ
 SnSe2
-	SnSe2 + 6 H2O = Sn(OH)6-2 + 4 H+ + 2 HSe-
-	log_k -65.1189
-	delta_h -0 kJ
+          SnSe2 + 6 H2O = Sn(OH)6-2 + 4 H+ + 2 HSe-
+          log_k -65.1189
+          delta_h -0 kJ
 Clausthalite
-	PbSe + H+ = Pb+2 + HSe-
-	log_k -27.1
-	delta_h 119.72 kJ
+          PbSe + H+ = Pb+2 + HSe-
+          log_k -27.1
+          delta_h 119.72 kJ
 Tl2Se
-	Tl2Se + H+ = 2 Tl+ + HSe-
-	log_k -18.1
-	delta_h 85.62 kJ
+          Tl2Se + H+ = 2 Tl+ + HSe-
+          log_k -18.1
+          delta_h 85.62 kJ
 ZnSe
-	ZnSe + H+ = Zn+2 + HSe-
-	log_k -14.4
-	delta_h 25.51 kJ
+          ZnSe + H+ = Zn+2 + HSe-
+          log_k -14.4
+          delta_h 25.51 kJ
 CdSe
-	CdSe + H+ = Cd+2 + HSe-
-	log_k -20.2
-	delta_h 75.9814 kJ
+          CdSe + H+ = Cd+2 + HSe-
+          log_k -20.2
+          delta_h 75.9814 kJ
 HgSe
-	HgSe + 2 H2O = Hg(OH)2 + H+ + HSe-
-	log_k -55.694
-	delta_h -0 kJ
+          HgSe + 2 H2O = Hg(OH)2 + H+ + HSe-
+          log_k -55.694
+          delta_h -0 kJ
 Cu2Se(alpha)
-	Cu2Se + H+ = 2 Cu+ + HSe-
-	log_k -45.8
-	delta_h 214.263 kJ
+          Cu2Se + H+ = 2 Cu+ + HSe-
+          log_k -45.8
+          delta_h 214.263 kJ
 Cu3Se2
-	Cu3Se2 + 2 H+ = 2 HSe- + 2 Cu+ + Cu+2
-	log_k -63.4911
-	delta_h 340.327 kJ
+          Cu3Se2 + 2 H+ = 2 HSe- + 2 Cu+ + Cu+2
+          log_k -63.4911
+          delta_h 340.327 kJ
 CuSe
-	CuSe + H+ = Cu+2 + HSe-
-	log_k -33.1
-	delta_h 121.127 kJ
+          CuSe + H+ = Cu+2 + HSe-
+          log_k -33.1
+          delta_h 121.127 kJ
 CuSe2
-	CuSe2 + 2 H+ + 2 e- = 2 HSe- + Cu+2
-	log_k -33.3655
-	delta_h 140.582 kJ
+          CuSe2 + 2 H+ + 2 e- = 2 HSe- + Cu+2
+          log_k -33.3655
+          delta_h 140.582 kJ
 Ag2Se
-	Ag2Se + H+ = 2 Ag+ + HSe-
-	log_k -48.7
-	delta_h 265.48 kJ
+          Ag2Se + H+ = 2 Ag+ + HSe-
+          log_k -48.7
+          delta_h 265.48 kJ
 NiSe
-	NiSe + H+ = Ni+2 + HSe-
-	log_k -17.7
-	delta_h -0 kJ
+          NiSe + H+ = Ni+2 + HSe-
+          log_k -17.7
+          delta_h -0 kJ
 CoSe
-	CoSe + H+ = Co+2 + HSe-
-	log_k -16.2
-	delta_h -0 kJ
+          CoSe + H+ = Co+2 + HSe-
+          log_k -16.2
+          delta_h -0 kJ
 FeSe
-	FeSe + H+ = Fe+2 + HSe-
-	log_k -11
-	delta_h 2.092 kJ
+          FeSe + H+ = Fe+2 + HSe-
+          log_k -11
+          delta_h 2.092 kJ
 Ferroselite
-	FeSe2 + 2 H+ + 2 e- = 2 HSe- + Fe+2
-	log_k -18.5959
-	delta_h 47.2792 kJ
+          FeSe2 + 2 H+ + 2 e- = 2 HSe- + Fe+2
+          log_k -18.5959
+          delta_h 47.2792 kJ
 MnSe
-	MnSe + H+ = Mn+2 + HSe-
-	log_k 3.5
-	delta_h -98.15 kJ
+          MnSe + H+ = Mn+2 + HSe-
+          log_k 3.5
+          delta_h -98.15 kJ
 AlSb
-	AlSb + 3 H2O = Sb(OH)3 + 6 e- + Al+3 + 3 H+
-	log_k 65.6241
-	delta_h -0 kJ
+          AlSb + 3 H2O = Sb(OH)3 + 6 e- + Al+3 + 3 H+
+          log_k 65.6241
+          delta_h -0 kJ
 ZnSb
-	ZnSb + 3 H2O = Sb(OH)3 + 5 e- + Zn+2 + 3 H+
-	log_k 11.0138
-	delta_h -54.8773 kJ
+          ZnSb + 3 H2O = Sb(OH)3 + 5 e- + Zn+2 + 3 H+
+          log_k 11.0138
+          delta_h -54.8773 kJ
 CdSb
-	CdSb + 3 H2O = Sb(OH)3 + 5 e- + 3 H+ + Cd+2
-	log_k -0.3501
-	delta_h 22.36 kJ
+          CdSb + 3 H2O = Sb(OH)3 + 5 e- + 3 H+ + Cd+2
+          log_k -0.3501
+          delta_h 22.36 kJ
 Cu2Sb:3H2O
-	Cu2Sb:3H2O = Sb(OH)3 + 6 e- + 3 H+ + Cu+ + Cu+2
-	log_k -34.8827
-	delta_h 233.237 kJ
+          Cu2Sb:3H2O = Sb(OH)3 + 6 e- + 3 H+ + Cu+ + Cu+2
+          log_k -34.8827
+          delta_h 233.237 kJ
 Cu3Sb
-	Cu3Sb + 3 H2O = Sb(OH)3 + 6 e- + 3 H+ + 3 Cu+
-	log_k -42.5937
-	delta_h 308.131 kJ
+          Cu3Sb + 3 H2O = Sb(OH)3 + 6 e- + 3 H+ + 3 Cu+
+          log_k -42.5937
+          delta_h 308.131 kJ
 #Ag4Sb
-#	Ag4Sb + 3H2O = Sb(OH)3 + 6e- + 3Ag+ + 3H+
-#	log_k	-56.1818
-#	delta_h	-0	kJ
+#         Ag4Sb + 3H2O = Sb(OH)3 + 6e- + 3Ag+ + 3H+
+#         log_k     -56.1818
+#         delta_h   -0        kJ
 Breithauptite
-	NiSb + 3 H2O = Sb(OH)3 + 5 e- + 3 H+ + Ni+2
-	log_k -18.5225
-	delta_h 96.0019 kJ
+          NiSb + 3 H2O = Sb(OH)3 + 5 e- + 3 H+ + Ni+2
+          log_k -18.5225
+          delta_h 96.0019 kJ
 MnSb
-	MnSb + 3 H2O = Mn+3 + Sb(OH)3 + 6 e- + 3 H+
-	log_k -2.9099
-	delta_h 21.1083 kJ
+          MnSb + 3 H2O = Mn+3 + Sb(OH)3 + 6 e- + 3 H+
+          log_k -2.9099
+          delta_h 21.1083 kJ
 Mn2Sb
-	Mn2Sb + 3 H2O = 2 Mn+2 + Sb(OH)3 + 7 e- + 3 H+
-	log_k 61.0796
-	delta_h -0 kJ
+          Mn2Sb + 3 H2O = 2 Mn+2 + Sb(OH)3 + 7 e- + 3 H+
+          log_k 61.0796
+          delta_h -0 kJ
 USb2
-	USb2 + 8 H2O = UO2+2 + 2 Sb(OH)3 + 12 e- + 10 H+
-	log_k 29.5771
-	delta_h -103.56 kJ
+          USb2 + 8 H2O = UO2+2 + 2 Sb(OH)3 + 12 e- + 10 H+
+          log_k 29.5771
+          delta_h -103.56 kJ
 U3Sb4
-	U3Sb4 + 12 H2O = 3 U+4 + 4 Sb(OH)3 + 24 e- + 12 H+
-	log_k 152.383
-	delta_h -986.04 kJ
+          U3Sb4 + 12 H2O = 3 U+4 + 4 Sb(OH)3 + 24 e- + 12 H+
+          log_k 152.383
+          delta_h -986.04 kJ
 Mg2Sb3
-	Mg2Sb3 + 9 H2O = 2 Mg+2 + 3 Sb(OH)3 + 9 H+ + 13 e-
-	log_k 74.6838
-	delta_h -0 kJ
+          Mg2Sb3 + 9 H2O = 2 Mg+2 + 3 Sb(OH)3 + 9 H+ + 13 e-
+          log_k 74.6838
+          delta_h -0 kJ
 Ca3Sb2
-	Ca3Sb2 + 6 H2O = 3 Ca+2 + 2 Sb(OH)3 + 6 H+ + 12 e-
-	log_k 142.974
-	delta_h -732.744 kJ
+          Ca3Sb2 + 6 H2O = 3 Ca+2 + 2 Sb(OH)3 + 6 H+ + 12 e-
+          log_k 142.974
+          delta_h -732.744 kJ
 NaSb
-	NaSb + 3 H2O = Na+ + Sb(OH)3 + 3 H+ + 4 e-
-	log_k 23.1658
-	delta_h -93.45 kJ
+          NaSb + 3 H2O = Na+ + Sb(OH)3 + 3 H+ + 4 e-
+          log_k 23.1658
+          delta_h -93.45 kJ
 Na3Sb
-	Na3Sb + 3 H2O = 3 Na+ + Sb(OH)3 + 3 H+ + 6 e-
-	log_k 94.4517
-	delta_h -432.13 kJ
+          Na3Sb + 3 H2O = 3 Na+ + Sb(OH)3 + 3 H+ + 6 e-
+          log_k 94.4517
+          delta_h -432.13 kJ
 SeO2
-	SeO2 + H2O = HSeO3- + H+
-	log_k 0.1246
-	delta_h 1.4016 kJ
+          SeO2 + H2O = HSeO3- + H+
+          log_k 0.1246
+          delta_h 1.4016 kJ
 SeO3
-	SeO3 + H2O = SeO4-2 + 2 H+
-	log_k 21.044
-	delta_h -146.377 kJ
+          SeO3 + H2O = SeO4-2 + 2 H+
+          log_k 21.044
+          delta_h -146.377 kJ
 Sb2O5
-	Sb2O5 + 7 H2O = 2 Sb(OH)6- + 2 H+
-	log_k -9.6674
-	delta_h -0 kJ
+          Sb2O5 + 7 H2O = 2 Sb(OH)6- + 2 H+
+          log_k -9.6674
+          delta_h -0 kJ
 SbO2
-	SbO2 + 4 H2O = Sb(OH)6- + e- + 2 H+
-	log_k -27.8241
-	delta_h -0 kJ
+          SbO2 + 4 H2O = Sb(OH)6- + e- + 2 H+
+          log_k -27.8241
+          delta_h -0 kJ
 Sb2O4
-	Sb2O4 + 2 H2O + 2 H+ + 2 e- = 2 Sb(OH)3
-	log_k 3.4021
-	delta_h -68.04 kJ
+          Sb2O4 + 2 H2O + 2 H+ + 2 e- = 2 Sb(OH)3
+          log_k 3.4021
+          delta_h -68.04 kJ
 Sb4O6(cubic)
-	Sb4O6 + 6 H2O = 4 Sb(OH)3
-	log_k -18.2612
-	delta_h 61.1801 kJ
+          Sb4O6 + 6 H2O = 4 Sb(OH)3
+          log_k -18.2612
+          delta_h 61.1801 kJ
 Sb4O6(orth)
-	Sb4O6 + 6 H2O = 4 Sb(OH)3
-	log_k -17.9012
-	delta_h 37.6801 kJ
+          Sb4O6 + 6 H2O = 4 Sb(OH)3
+          log_k -17.9012
+          delta_h 37.6801 kJ
 Sb(OH)3
-	Sb(OH)3 = Sb(OH)3
-	log_k -7.1099
-	delta_h 30.1248 kJ
+          Sb(OH)3 = Sb(OH)3
+          log_k -7.1099
+          delta_h 30.1248 kJ
 Senarmontite
-	Sb2O3 + 3 H2O = 2 Sb(OH)3
-	log_k -12.3654
-	delta_h 30.6478 kJ
+          Sb2O3 + 3 H2O = 2 Sb(OH)3
+          log_k -12.3654
+          delta_h 30.6478 kJ
 Valentinite
-	Sb2O3 + 3 H2O = 2 Sb(OH)3
-	log_k -8.4806
-	delta_h 19.0163 kJ
+          Sb2O3 + 3 H2O = 2 Sb(OH)3
+          log_k -8.4806
+          delta_h 19.0163 kJ
 Chalcedony
-	SiO2 + 2 H2O = H4SiO4
-	log_k -3.55
-	delta_h 19.7 kJ
+          SiO2 + 2 H2O = H4SiO4
+          log_k -3.55
+          delta_h 19.7 kJ
 Cristobalite
-	SiO2 + 2 H2O = H4SiO4
-	log_k -3.35
-	delta_h 20.006 kJ
+          SiO2 + 2 H2O = H4SiO4
+          log_k -3.35
+          delta_h 20.006 kJ
 Quartz
-	SiO2 + 2 H2O = H4SiO4
-	log_k -4
-	delta_h 22.36 kJ
+          SiO2 + 2 H2O = H4SiO4
+          log_k -4
+          delta_h 22.36 kJ
 SiO2(am-gel)
-	SiO2 + 2 H2O = H4SiO4
-	log_k -2.71
-	delta_h 14 kJ
+          SiO2 + 2 H2O = H4SiO4
+          log_k -2.71
+          delta_h 14 kJ
 SiO2(am-ppt)
-	SiO2 + 2 H2O = H4SiO4
-	log_k -2.74
-	delta_h 15.15 kJ
+          SiO2 + 2 H2O = H4SiO4
+          log_k -2.74
+          delta_h 15.15 kJ
 SnO
-	SnO + H2O = Sn(OH)2
-	log_k -4.9141
-	delta_h -0 kJ
+          SnO + H2O = Sn(OH)2
+          log_k -4.9141
+          delta_h -0 kJ
 SnO2
-	SnO2 + 4 H2O = Sn(OH)6-2 + 2 H+
-	log_k -28.9749
-	delta_h -0 kJ
+          SnO2 + 4 H2O = Sn(OH)6-2 + 2 H+
+          log_k -28.9749
+          delta_h -0 kJ
 Sn(OH)2
-	Sn(OH)2 = Sn(OH)2
-	log_k -5.4309
-	delta_h -0 kJ
+          Sn(OH)2 = Sn(OH)2
+          log_k -5.4309
+          delta_h -0 kJ
 Sn(OH)4
-	Sn(OH)4 + 2 H2O = Sn(OH)6-2 + 2 H+
-	log_k -22.2808
-	delta_h -0 kJ
+          Sn(OH)4 + 2 H2O = Sn(OH)6-2 + 2 H+
+          log_k -22.2808
+          delta_h -0 kJ
 H2Sn(OH)6
-	H2Sn(OH)6 = Sn(OH)6-2 + 2 H+
-	log_k -23.5281
-	delta_h -0 kJ
+          H2Sn(OH)6 = Sn(OH)6-2 + 2 H+
+          log_k -23.5281
+          delta_h -0 kJ
 Massicot
-	PbO + 2 H+ = Pb+2 + H2O
-	log_k 12.894
-	delta_h -66.848 kJ
+          PbO + 2 H+ = Pb+2 + H2O
+          log_k 12.894
+          delta_h -66.848 kJ
 Litharge
-	PbO + 2 H+ = Pb+2 + H2O
-	log_k 12.694
-	delta_h -65.501 kJ
+          PbO + 2 H+ = Pb+2 + H2O
+          log_k 12.694
+          delta_h -65.501 kJ
 PbO:0.3H2O
-	PbO:0.33H2O + 2 H+ = Pb+2 + 1.33 H2O
-	log_k 12.98
-	delta_h -0 kJ
+          PbO:0.33H2O + 2 H+ = Pb+2 + 1.33 H2O
+          log_k 12.98
+          delta_h -0 kJ
 Plattnerite
-	PbO2 + 4 H+ + 2 e- = Pb+2 + 2 H2O
-	log_k 49.6001
-	delta_h -296.27 kJ
+          PbO2 + 4 H+ + 2 e- = Pb+2 + 2 H2O
+          log_k 49.6001
+          delta_h -296.27 kJ
 Pb(OH)2
-	Pb(OH)2 + 2 H+ = Pb+2 + 2 H2O
-	log_k 8.15
-	delta_h -58.5342 kJ
+          Pb(OH)2 + 2 H+ = Pb+2 + 2 H2O
+          log_k 8.15
+          delta_h -58.5342 kJ
 Pb2O(OH)2
-	Pb2O(OH)2 + 4 H+ = 2 Pb+2 + 3 H2O
-	log_k 26.188
-	delta_h -0 kJ
+          Pb2O(OH)2 + 4 H+ = 2 Pb+2 + 3 H2O
+          log_k 26.188
+          delta_h -0 kJ
 Al(OH)3(am)
-	Al(OH)3 + 3 H+ = Al+3 + 3 H2O
-	log_k 10.8
-	delta_h -111 kJ
+          Al(OH)3 + 3 H+ = Al+3 + 3 H2O
+          log_k 10.8
+          delta_h -111 kJ
 Boehmite
-	AlOOH + 3 H+ = Al+3 + 2 H2O
-	log_k 8.578
-	delta_h -117.696 kJ
+          AlOOH + 3 H+ = Al+3 + 2 H2O
+          log_k 8.578
+          delta_h -117.696 kJ
 Diaspore
-	AlOOH + 3 H+ = Al+3 + 2 H2O
-	log_k 6.873
-	delta_h -103.052 kJ
+          AlOOH + 3 H+ = Al+3 + 2 H2O
+          log_k 6.873
+          delta_h -103.052 kJ
 Gibbsite
-	Al(OH)3 + 3 H+ = Al+3 + 3 H2O
-	log_k 8.291
-	delta_h -95.3952 kJ
+          Al(OH)3 + 3 H+ = Al+3 + 3 H2O
+          log_k 8.291
+          delta_h -95.3952 kJ
 Tl2O
-	Tl2O + 2 H+ = 2 Tl+ + H2O
-	log_k 27.0915
-	delta_h -96.41 kJ
+          Tl2O + 2 H+ = 2 Tl+ + H2O
+          log_k 27.0915
+          delta_h -96.41 kJ
 TlOH
-	TlOH + H+ = Tl+ + H2O
-	log_k 12.9186
-	delta_h -41.57 kJ
+          TlOH + H+ = Tl+ + H2O
+          log_k 12.9186
+          delta_h -41.57 kJ
 Avicennite
-	Tl2O3 + 3 H2O = 2 Tl(OH)3
-	log_k -13
-	delta_h -0 kJ
+          Tl2O3 + 3 H2O = 2 Tl(OH)3
+          log_k -13
+          delta_h -0 kJ
 Tl(OH)3
-	Tl(OH)3 = Tl(OH)3
-	log_k -5.441
-	delta_h -0 kJ
+          Tl(OH)3 = Tl(OH)3
+          log_k -5.441
+          delta_h -0 kJ
 Zn(OH)2(am)
-	Zn(OH)2 + 2 H+ = Zn+2 + 2 H2O
-	log_k 12.474
-	delta_h -80.62 kJ
+          Zn(OH)2 + 2 H+ = Zn+2 + 2 H2O
+          log_k 12.474
+          delta_h -80.62 kJ
 Zn(OH)2
-	Zn(OH)2 + 2 H+ = Zn+2 + 2 H2O
-	log_k 12.2
-	delta_h -0 kJ
+          Zn(OH)2 + 2 H+ = Zn+2 + 2 H2O
+          log_k 12.2
+          delta_h -0 kJ
 Zn(OH)2(beta)
-	Zn(OH)2 + 2 H+ = Zn+2 + 2 H2O
-	log_k 11.754
-	delta_h -83.14 kJ
+          Zn(OH)2 + 2 H+ = Zn+2 + 2 H2O
+          log_k 11.754
+          delta_h -83.14 kJ
 Zn(OH)2(gamma)
-	Zn(OH)2 + 2 H+ = Zn+2 + 2 H2O
-	log_k 11.734
-	delta_h -0 kJ
+          Zn(OH)2 + 2 H+ = Zn+2 + 2 H2O
+          log_k 11.734
+          delta_h -0 kJ
 Zn(OH)2(epsilon)
-	Zn(OH)2 + 2 H+ = Zn+2 + 2 H2O
-	log_k 11.534
-	delta_h -81.8 kJ
+          Zn(OH)2 + 2 H+ = Zn+2 + 2 H2O
+          log_k 11.534
+          delta_h -81.8 kJ
 ZnO(active)
-	ZnO + 2 H+ = Zn+2 + H2O
-	log_k 11.1884
-	delta_h -88.76 kJ
+          ZnO + 2 H+ = Zn+2 + H2O
+          log_k 11.1884
+          delta_h -88.76 kJ
 Zincite
-	ZnO + 2 H+ = Zn+2 + H2O
-	log_k 11.334
-	delta_h -89.62 kJ
+          ZnO + 2 H+ = Zn+2 + H2O
+          log_k 11.334
+          delta_h -89.62 kJ
 Cd(OH)2(am)
-	Cd(OH)2 + 2 H+ = Cd+2 + 2 H2O
-	log_k 13.73
-	delta_h -86.9017 kJ
+          Cd(OH)2 + 2 H+ = Cd+2 + 2 H2O
+          log_k 13.73
+          delta_h -86.9017 kJ
 Cd(OH)2
-	Cd(OH)2 + 2 H+ = Cd+2 + 2 H2O
-	log_k 13.644
-	delta_h -94.62 kJ
+          Cd(OH)2 + 2 H+ = Cd+2 + 2 H2O
+          log_k 13.644
+          delta_h -94.62 kJ
 Monteponite
-	CdO + 2 H+ = Cd+2 + H2O
-	log_k 15.1034
-	delta_h -103.4 kJ
+          CdO + 2 H+ = Cd+2 + H2O
+          log_k 15.1034
+          delta_h -103.4 kJ
 Hg2(OH)2
-	Hg2(OH)2 + 2 H+ = Hg2+2 + 2 H2O
-	log_k 5.2603
-	delta_h -0 kJ
+          Hg2(OH)2 + 2 H+ = Hg2+2 + 2 H2O
+          log_k 5.2603
+          delta_h -0 kJ
 Montroydite
-	HgO + H2O = Hg(OH)2
-	log_k -3.64
-	delta_h -38.9 kJ
+          HgO + H2O = Hg(OH)2
+          log_k -3.64
+          delta_h -38.9 kJ
 Hg(OH)2
-	Hg(OH)2 = Hg(OH)2
-	log_k -3.4963
-	delta_h -0 kJ
+          Hg(OH)2 = Hg(OH)2
+          log_k -3.4963
+          delta_h -0 kJ
 Cuprite
-	Cu2O + 2 H+ = 2 Cu+ + H2O
-	log_k -1.406
-	delta_h -124.02 kJ
+          Cu2O + 2 H+ = 2 Cu+ + H2O
+          log_k -1.406
+          delta_h -124.02 kJ
 Cu(OH)2
-	Cu(OH)2 + 2 H+ = Cu+2 + 2 H2O
-	log_k 8.674
-	delta_h -56.42 kJ
+          Cu(OH)2 + 2 H+ = Cu+2 + 2 H2O
+          log_k 8.674
+          delta_h -56.42 kJ
 Tenorite
-	CuO + 2 H+ = Cu+2 + H2O
-	log_k 7.644
-	delta_h -64.867 kJ
+          CuO + 2 H+ = Cu+2 + H2O
+          log_k 7.644
+          delta_h -64.867 kJ
 Ag2O
-	Ag2O + 2 H+ = 2 Ag+ + H2O
-	log_k 12.574
-	delta_h -45.62 kJ
+          Ag2O + 2 H+ = 2 Ag+ + H2O
+          log_k 12.574
+          delta_h -45.62 kJ
 Ni(OH)2
-	Ni(OH)2 + 2 H+ = Ni+2 + 2 H2O
-	log_k 12.794
-	delta_h -95.96 kJ
+          Ni(OH)2 + 2 H+ = Ni+2 + 2 H2O
+          log_k 12.794
+          delta_h -95.96 kJ
 Bunsenite
-	NiO + 2 H+ = Ni+2 + H2O
-	log_k 12.4456
-	delta_h -100.13 kJ
+          NiO + 2 H+ = Ni+2 + H2O
+          log_k 12.4456
+          delta_h -100.13 kJ
 CoO
-	CoO + 2 H+ = Co+2 + H2O
-	log_k 13.5864
-	delta_h -106.295 kJ
+          CoO + 2 H+ = Co+2 + H2O
+          log_k 13.5864
+          delta_h -106.295 kJ
 Co(OH)2
-	Co(OH)2 + 2 H+ = Co+2 + 2 H2O
-	log_k 13.094
-	delta_h -0 kJ
+          Co(OH)2 + 2 H+ = Co+2 + 2 H2O
+          log_k 13.094
+          delta_h -0 kJ
 Co(OH)3
-	Co(OH)3 + 3 H+ = Co+3 + 3 H2O
-	log_k -2.309
-	delta_h -92.43 kJ
+          Co(OH)3 + 3 H+ = Co+3 + 3 H2O
+          log_k -2.309
+          delta_h -92.43 kJ
 #Wustite-0.11
-#	WUSTITE-0.11 + 2H+ = 0.947Fe+2 + H2O
-#	log_k	11.6879
-#	delta_h	-103.938	kJ
+#         WUSTITE-0.11 + 2H+ = 0.947Fe+2 + H2O
+#         log_k     11.6879
+#         delta_h   -103.938  kJ
 Fe(OH)2
-	Fe(OH)2 + 2 H+ = Fe+2 + 2 H2O
-	log_k 13.564
-	delta_h -0 kJ
+          Fe(OH)2 + 2 H+ = Fe+2 + 2 H2O
+          log_k 13.564
+          delta_h -0 kJ
 Ferrihydrite
-	Fe(OH)3 + 3 H+ = Fe+3 + 3 H2O
-	log_k 3.191
-	delta_h -73.374 kJ
+          Fe(OH)3 + 3 H+ = Fe+3 + 3 H2O
+          log_k 3.191
+          delta_h -73.374 kJ
 Fe3(OH)8
-	Fe3(OH)8 + 8 H+ = 2 Fe+3 + Fe+2 + 8 H2O
-	log_k 20.222
-	delta_h -0 kJ
+          Fe3(OH)8 + 8 H+ = 2 Fe+3 + Fe+2 + 8 H2O
+          log_k 20.222
+          delta_h -0 kJ
 Goethite
-	FeOOH + 3 H+ = Fe+3 + 2 H2O
-	log_k 0.491
-	delta_h -60.5843 kJ
+          FeOOH + 3 H+ = Fe+3 + 2 H2O
+          log_k 0.491
+          delta_h -60.5843 kJ
 Pyrolusite
-	MnO2 + 4 H+ + 2 e- = Mn+2 + 2 H2O
-	log_k 41.38
-	delta_h -272 kJ
+          MnO2 + 4 H+ + 2 e- = Mn+2 + 2 H2O
+          log_k 41.38
+          delta_h -272 kJ
 Birnessite
-	MnO2 + 4 H+ + e- = Mn+3 + 2 H2O
-	log_k 18.091
-	delta_h -0 kJ
+          MnO2 + 4 H+ + e- = Mn+3 + 2 H2O
+          log_k 18.091
+          delta_h -0 kJ
 Nsutite
-	MnO2 + 4 H+ + e- = Mn+3 + 2 H2O
-	log_k 17.504
-	delta_h -0 kJ
+          MnO2 + 4 H+ + e- = Mn+3 + 2 H2O
+          log_k 17.504
+          delta_h -0 kJ
 Pyrochroite
-	Mn(OH)2 + 2 H+ = Mn+2 + 2 H2O
-	log_k 15.194
-	delta_h -97.0099 kJ
+          Mn(OH)2 + 2 H+ = Mn+2 + 2 H2O
+          log_k 15.194
+          delta_h -97.0099 kJ
 Manganite
-	MnOOH + 3 H+ + e- = Mn+2 + 2 H2O
-	log_k 25.34
-	delta_h -0 kJ
+          MnOOH + 3 H+ + e- = Mn+2 + 2 H2O
+          log_k 25.34
+          delta_h -0 kJ
 Cr(OH)2
-	Cr(OH)2 + 2 H+ = Cr+2 + 2 H2O
-	log_k 10.8189
-	delta_h -35.6058 kJ
+          Cr(OH)2 + 2 H+ = Cr+2 + 2 H2O
+          log_k 10.8189
+          delta_h -35.6058 kJ
 Cr(OH)3(am)
-	Cr(OH)3 + H+ = Cr(OH)2+ + H2O
-	log_k -0.75
-	delta_h -0 kJ
+          Cr(OH)3 + H+ = Cr(OH)2+ + H2O
+          log_k -0.75
+          delta_h -0 kJ
 Cr(OH)3
-	Cr(OH)3 + H+ = Cr(OH)2+ + H2O
-	log_k 1.3355
-	delta_h -29.7692 kJ
+          Cr(OH)3 + H+ = Cr(OH)2+ + H2O
+          log_k 1.3355
+          delta_h -29.7692 kJ
 CrO3
-	CrO3 + H2O = CrO4-2 + 2 H+
-	log_k -3.2105
-	delta_h -5.2091 kJ
+          CrO3 + H2O = CrO4-2 + 2 H+
+          log_k -3.2105
+          delta_h -5.2091 kJ
 MoO3
-	MoO3 + H2O = MoO4-2 + 2 H+
-	log_k -8
-	delta_h -0 kJ
+          MoO3 + H2O = MoO4-2 + 2 H+
+          log_k -8
+          delta_h -0 kJ
 VO
-	VO + 2 H+ = V+3 + H2O + e-
-	log_k 14.7563
-	delta_h -113.041 kJ
+          VO + 2 H+ = V+3 + H2O + e-
+          log_k 14.7563
+          delta_h -113.041 kJ
 V(OH)3
-	V(OH)3 + 3 H+ = V+3 + 3 H2O
-	log_k 7.591
-	delta_h -0 kJ
+          V(OH)3 + 3 H+ = V+3 + 3 H2O
+          log_k 7.591
+          delta_h -0 kJ
 VO(OH)2
-	VO(OH)2 + 2 H+ = VO+2 + 2 H2O
-	log_k 5.1506
-	delta_h -0 kJ
+          VO(OH)2 + 2 H+ = VO+2 + 2 H2O
+          log_k 5.1506
+          delta_h -0 kJ
 Uraninite
-	UO2 + 4 H+ = U+4 + 2 H2O
-	log_k -4.6693
-	delta_h -77.86 kJ
+          UO2 + 4 H+ = U+4 + 2 H2O
+          log_k -4.6693
+          delta_h -77.86 kJ
 UO2(am)
-	UO2 + 4 H+ = U+4 + 2 H2O
-	log_k 0.934
-	delta_h -109.746 kJ
+          UO2 + 4 H+ = U+4 + 2 H2O
+          log_k 0.934
+          delta_h -109.746 kJ
 UO3
-	UO3 + 2 H+ = UO2+2 + H2O
-	log_k 7.7
-	delta_h -81.0299 kJ
+          UO3 + 2 H+ = UO2+2 + H2O
+          log_k 7.7
+          delta_h -81.0299 kJ
 Gummite
-	UO3 + 2 H+ = UO2+2 + H2O
-	log_k 7.6718
-	delta_h -81.0299 kJ
+          UO3 + 2 H+ = UO2+2 + H2O
+          log_k 7.6718
+          delta_h -81.0299 kJ
 UO2(OH)2(beta)
-	UO2(OH)2 + 2 H+ = UO2+2 + 2 H2O
-	log_k 5.6116
-	delta_h -56.7599 kJ
+          UO2(OH)2 + 2 H+ = UO2+2 + 2 H2O
+          log_k 5.6116
+          delta_h -56.7599 kJ
 Schoepite
-	UO2(OH)2:H2O + 2 H+ = UO2+2 + 3 H2O
-	log_k 5.994
-	delta_h -49.79 kJ
+          UO2(OH)2:H2O + 2 H+ = UO2+2 + 3 H2O
+          log_k 5.994
+          delta_h -49.79 kJ
 Be(OH)2(am)
-	Be(OH)2 + 2 H+ = Be+2 + 2 H2O
-	log_k 7.194
-	delta_h -0 kJ
+          Be(OH)2 + 2 H+ = Be+2 + 2 H2O
+          log_k 7.194
+          delta_h -0 kJ
 Be(OH)2(alpha)
-	Be(OH)2 + 2 H+ = Be+2 + 2 H2O
-	log_k 6.894
-	delta_h -0 kJ
+          Be(OH)2 + 2 H+ = Be+2 + 2 H2O
+          log_k 6.894
+          delta_h -0 kJ
 Be(OH)2(beta)
-	Be(OH)2 + 2 H+ = Be+2 + 2 H2O
-	log_k 6.494
-	delta_h -0 kJ
+          Be(OH)2 + 2 H+ = Be+2 + 2 H2O
+          log_k 6.494
+          delta_h -0 kJ
 Brucite
-	Mg(OH)2 + 2 H+ = Mg+2 + 2 H2O
-	log_k 16.844
-	delta_h -113.996 kJ
+          Mg(OH)2 + 2 H+ = Mg+2 + 2 H2O
+          log_k 16.844
+          delta_h -113.996 kJ
 Periclase
-	MgO + 2 H+ = Mg+2 + H2O
-	log_k 21.5841
-	delta_h -151.23 kJ
+          MgO + 2 H+ = Mg+2 + H2O
+          log_k 21.5841
+          delta_h -151.23 kJ
 Mg(OH)2(active)
-	Mg(OH)2 + 2 H+ = Mg+2 + 2 H2O
-	log_k 18.794
-	delta_h -0 kJ
+          Mg(OH)2 + 2 H+ = Mg+2 + 2 H2O
+          log_k 18.794
+          delta_h -0 kJ
 Lime
-	CaO + 2 H+ = Ca+2 + H2O
-	log_k 32.6993
-	delta_h -193.91 kJ
+          CaO + 2 H+ = Ca+2 + H2O
+          log_k 32.6993
+          delta_h -193.91 kJ
 Portlandite
-	Ca(OH)2 + 2 H+ = Ca+2 + 2 H2O
-	log_k 22.804
-	delta_h -128.62 kJ
+          Ca(OH)2 + 2 H+ = Ca+2 + 2 H2O
+          log_k 22.804
+          delta_h -128.62 kJ
 Ba(OH)2:8H2O
-	Ba(OH)2:8H2O + 2 H+ = Ba+2 + 10 H2O
-	log_k 24.394
-	delta_h -54.32 kJ
+          Ba(OH)2:8H2O + 2 H+ = Ba+2 + 10 H2O
+          log_k 24.394
+          delta_h -54.32 kJ
 Cu(SbO3)2
-	Cu(SbO3)2 + 6 H+ + 4 e- = 2 Sb(OH)3 + Cu+2
-	log_k 45.2105
-	delta_h -0 kJ
+          Cu(SbO3)2 + 6 H+ + 4 e- = 2 Sb(OH)3 + Cu+2
+          log_k 45.2105
+          delta_h -0 kJ
 Arsenolite
-	As4O6 + 6 H2O = 4 H3AsO3
-	log_k -2.76
-	delta_h 59.9567 kJ
+          As4O6 + 6 H2O = 4 H3AsO3
+          log_k -2.76
+          delta_h 59.9567 kJ
 Claudetite
-	As4O6 + 6 H2O = 4 H3AsO3
-	log_k -3.065
-	delta_h 55.6054 kJ
+          As4O6 + 6 H2O = 4 H3AsO3
+          log_k -3.065
+          delta_h 55.6054 kJ
 As2O5
-	As2O5 + 3 H2O = 2 H3AsO4
-	log_k 6.7061
-	delta_h -22.64 kJ
+          As2O5 + 3 H2O = 2 H3AsO4
+          log_k 6.7061
+          delta_h -22.64 kJ
 Pb2O3
-	Pb2O3 + 6 H+ + 2 e- = 2 Pb+2 + 3 H2O
-	log_k 61.04
-	delta_h -0 kJ
+          Pb2O3 + 6 H+ + 2 e- = 2 Pb+2 + 3 H2O
+          log_k 61.04
+          delta_h -0 kJ
 Minium
-	Pb3O4 + 8 H+ + 2 e- = 3 Pb+2 + 4 H2O
-	log_k 73.5219
-	delta_h -421.874 kJ
+          Pb3O4 + 8 H+ + 2 e- = 3 Pb+2 + 4 H2O
+          log_k 73.5219
+          delta_h -421.874 kJ
 Al2O3
-	Al2O3 + 6 H+ = 2 Al+3 + 3 H2O
-	log_k 19.6524
-	delta_h -258.59 kJ
+          Al2O3 + 6 H+ = 2 Al+3 + 3 H2O
+          log_k 19.6524
+          delta_h -258.59 kJ
 Co3O4
-	Co3O4 + 8 H+ = Co+2 + 2 Co+3 + 4 H2O
-	log_k -10.4956
-	delta_h -107.5 kJ
+          Co3O4 + 8 H+ = Co+2 + 2 Co+3 + 4 H2O
+          log_k -10.4956
+          delta_h -107.5 kJ
 CoFe2O4
-	CoFe2O4 + 8 H+ = Co+2 + 2 Fe+3 + 4 H2O
-	log_k -3.5281
-	delta_h -158.82 kJ
+          CoFe2O4 + 8 H+ = Co+2 + 2 Fe+3 + 4 H2O
+          log_k -3.5281
+          delta_h -158.82 kJ
 Magnetite
-	Fe3O4 + 8 H+ = 2 Fe+3 + Fe+2 + 4 H2O
-	log_k 3.4028
-	delta_h -208.526 kJ
+          Fe3O4 + 8 H+ = 2 Fe+3 + Fe+2 + 4 H2O
+          log_k 3.4028
+          delta_h -208.526 kJ
 Hercynite
-	FeAl2O4 + 8 H+ = Fe+2 + 2 Al+3 + 4 H2O
-	log_k 22.893
-	delta_h -313.92 kJ
+          FeAl2O4 + 8 H+ = Fe+2 + 2 Al+3 + 4 H2O
+          log_k 22.893
+          delta_h -313.92 kJ
 Hematite
-	Fe2O3 + 6 H+ = 2 Fe+3 + 3 H2O
-	log_k -1.418
-	delta_h -128.987 kJ
+          Fe2O3 + 6 H+ = 2 Fe+3 + 3 H2O
+          log_k -1.418
+          delta_h -128.987 kJ
 Maghemite
-	Fe2O3 + 6 H+ = 2 Fe+3 + 3 H2O
-	log_k 6.386
-	delta_h -0 kJ
+          Fe2O3 + 6 H+ = 2 Fe+3 + 3 H2O
+          log_k 6.386
+          delta_h -0 kJ
 Lepidocrocite
-	FeOOH + 3 H+ = Fe+3 + 2 H2O
-	log_k 1.371
-	delta_h -0 kJ
+          FeOOH + 3 H+ = Fe+3 + 2 H2O
+          log_k 1.371
+          delta_h -0 kJ
 Hausmannite
-	Mn3O4 + 8 H+ + 2 e- = 3 Mn+2 + 4 H2O
-	log_k 61.03
-	delta_h -421 kJ
+          Mn3O4 + 8 H+ + 2 e- = 3 Mn+2 + 4 H2O
+          log_k 61.03
+          delta_h -421 kJ
 Bixbyite
-	Mn2O3 + 6 H+ = 2 Mn+3 + 3 H2O
-	log_k -0.6445
-	delta_h -124.49 kJ
+          Mn2O3 + 6 H+ = 2 Mn+3 + 3 H2O
+          log_k -0.6445
+          delta_h -124.49 kJ
 Cr2O3
-	Cr2O3 + H2O + 2 H+ = 2 Cr(OH)2+
-	log_k -2.3576
-	delta_h -50.731 kJ
+          Cr2O3 + H2O + 2 H+ = 2 Cr(OH)2+
+          log_k -2.3576
+          delta_h -50.731 kJ
 #V2O3
-#	V2O3 + 3H+ = V+3 + 1.5H2O
-#	log_k	4.9
-#	delta_h	-82.5085	kJ
+#         V2O3 + 3H+ = V+3 + 1.5H2O
+#         log_k     4.9
+#         delta_h   -82.5085  kJ
 V3O5
-	V3O5 + 4 H+ = 3 VO+2 + 2 H2O + 2 e-
-	log_k 1.8361
-	delta_h -98.46 kJ
+          V3O5 + 4 H+ = 3 VO+2 + 2 H2O + 2 e-
+          log_k 1.8361
+          delta_h -98.46 kJ
 #V2O4
-#	V2O4 + 2H+ = VO+2 + H2O
-#	log_k	4.27
-#	delta_h	-58.8689	kJ
+#         V2O4 + 2H+ = VO+2 + H2O
+#         log_k     4.27
+#         delta_h   -58.8689  kJ
 V4O7
-	V4O7 + 6 H+ = 4 VO+2 + 3 H2O + 2 e-
-	log_k 7.1865
-	delta_h -163.89 kJ
+          V4O7 + 6 H+ = 4 VO+2 + 3 H2O + 2 e-
+          log_k 7.1865
+          delta_h -163.89 kJ
 V6O13
-	V6O13 + 2 H+ = 6 VO2+ + H2O + 4 e-
-	log_k -60.86
-	delta_h 271.5 kJ
+          V6O13 + 2 H+ = 6 VO2+ + H2O + 4 e-
+          log_k -60.86
+          delta_h 271.5 kJ
 V2O5
-	V2O5 + 2 H+ = 2 VO2+ + H2O
-	log_k -1.36
-	delta_h 34 kJ
+          V2O5 + 2 H+ = 2 VO2+ + H2O
+          log_k -1.36
+          delta_h 34 kJ
 U4O9
-	U4O9 + 18 H+ + 2 e- = 4 U+4 + 9 H2O
-	log_k -3.0198
-	delta_h -426.87 kJ
+          U4O9 + 18 H+ + 2 e- = 4 U+4 + 9 H2O
+          log_k -3.0198
+          delta_h -426.87 kJ
 U3O8
-	U3O8 + 16 H+ + 4 e- = 3 U+4 + 8 H2O
-	log_k 21.0834
-	delta_h -485.44 kJ
+          U3O8 + 16 H+ + 4 e- = 3 U+4 + 8 H2O
+          log_k 21.0834
+          delta_h -485.44 kJ
 Spinel
-	MgAl2O4 + 8 H+ = Mg+2 + 2 Al+3 + 4 H2O
-	log_k 36.8476
-	delta_h -388.012 kJ
+          MgAl2O4 + 8 H+ = Mg+2 + 2 Al+3 + 4 H2O
+          log_k 36.8476
+          delta_h -388.012 kJ
 Magnesioferrite
-	Fe2MgO4 + 8 H+ = Mg+2 + 2 Fe+3 + 4 H2O
-	log_k 16.8597
-	delta_h -278.92 kJ
+          Fe2MgO4 + 8 H+ = Mg+2 + 2 Fe+3 + 4 H2O
+          log_k 16.8597
+          delta_h -278.92 kJ
 Natron
-	Na2CO3:10H2O = 2 Na+ + CO3-2 + 10 H2O
-	log_k -1.311
-	delta_h 65.8771 kJ
+          Na2CO3:10H2O = 2 Na+ + CO3-2 + 10 H2O
+          log_k -1.311
+          delta_h 65.8771 kJ
 Cuprousferrite
-	CuFeO2 + 4 H+ = Cu+ + Fe+3 + 2 H2O
-	log_k -8.9171
-	delta_h -15.89 kJ
+          CuFeO2 + 4 H+ = Cu+ + Fe+3 + 2 H2O
+          log_k -8.9171
+          delta_h -15.89 kJ
 Cupricferrite
-	CuFe2O4 + 8 H+ = Cu+2 + 2 Fe+3 + 4 H2O
-	log_k 5.9882
-	delta_h -210.21 kJ
+          CuFe2O4 + 8 H+ = Cu+2 + 2 Fe+3 + 4 H2O
+          log_k 5.9882
+          delta_h -210.21 kJ
 FeCr2O4
-	FeCr2O4 + 4 H+ = 2 Cr(OH)2+ + Fe+2
-	log_k 7.2003
-	delta_h -140.4 kJ
+          FeCr2O4 + 4 H+ = 2 Cr(OH)2+ + Fe+2
+          log_k 7.2003
+          delta_h -140.4 kJ
 MgCr2O4
-	MgCr2O4 + 4 H+ = 2 Cr(OH)2+ + Mg+2
-	log_k 16.2007
-	delta_h -179.4 kJ
+          MgCr2O4 + 4 H+ = 2 Cr(OH)2+ + Mg+2
+          log_k 16.2007
+          delta_h -179.4 kJ
 SbF3
-	SbF3 + 3 H2O = Sb(OH)3 + 3 H+ + 3 F-
-	log_k -10.2251
-	delta_h -6.7279 kJ
+          SbF3 + 3 H2O = Sb(OH)3 + 3 H+ + 3 F-
+          log_k -10.2251
+          delta_h -6.7279 kJ
 PbF2
-	PbF2 = Pb+2 + 2 F-
-	log_k -7.44
-	delta_h 20 kJ
+          PbF2 = Pb+2 + 2 F-
+          log_k -7.44
+          delta_h 20 kJ
 ZnF2
-	ZnF2 = Zn+2 + 2 F-
-	log_k -0.5343
-	delta_h -59.69 kJ
+          ZnF2 = Zn+2 + 2 F-
+          log_k -0.5343
+          delta_h -59.69 kJ
 CdF2
-	CdF2 = Cd+2 + 2 F-
-	log_k -1.2124
-	delta_h -46.22 kJ
+          CdF2 = Cd+2 + 2 F-
+          log_k -1.2124
+          delta_h -46.22 kJ
 Hg2F2
-	Hg2F2 = Hg2+2 + 2 F-
-	log_k -10.3623
-	delta_h -18.486 kJ
+          Hg2F2 = Hg2+2 + 2 F-
+          log_k -10.3623
+          delta_h -18.486 kJ
 CuF
-	CuF = Cu+ + F-
-	log_k -4.9056
-	delta_h 16.648 kJ
+          CuF = Cu+ + F-
+          log_k -4.9056
+          delta_h 16.648 kJ
 CuF2
-	CuF2 = Cu+2 + 2 F-
-	log_k 1.115
-	delta_h -66.901 kJ
+          CuF2 = Cu+2 + 2 F-
+          log_k 1.115
+          delta_h -66.901 kJ
 CuF2:2H2O
-	CuF2:2H2O = Cu+2 + 2 F- + 2 H2O
-	log_k -4.55
-	delta_h -15.2716 kJ
+          CuF2:2H2O = Cu+2 + 2 F- + 2 H2O
+          log_k -4.55
+          delta_h -15.2716 kJ
 AgF:4H2O
-	AgF:4H2O = Ag+ + F- + 4 H2O
-	log_k 1.0491
-	delta_h 15.4202 kJ
+          AgF:4H2O = Ag+ + F- + 4 H2O
+          log_k 1.0491
+          delta_h 15.4202 kJ
 CoF2
-	CoF2 = Co+2 + 2 F-
-	log_k -1.5969
-	delta_h -57.368 kJ
+          CoF2 = Co+2 + 2 F-
+          log_k -1.5969
+          delta_h -57.368 kJ
 CoF3
-	CoF3 = Co+3 + 3 F-
-	log_k -1.4581
-	delta_h -123.692 kJ
+          CoF3 = Co+3 + 3 F-
+          log_k -1.4581
+          delta_h -123.692 kJ
 CrF3
-	CrF3 + 2 H2O = Cr(OH)2+ + 3 F- + 2 H+
-	log_k -11.3367
-	delta_h -23.3901 kJ
+          CrF3 + 2 H2O = Cr(OH)2+ + 3 F- + 2 H+
+          log_k -11.3367
+          delta_h -23.3901 kJ
 VF4
-	VF4 + H2O = VO+2 + 4 F- + 2 H+
-	log_k 14.93
-	delta_h -199.117 kJ
+          VF4 + H2O = VO+2 + 4 F- + 2 H+
+          log_k 14.93
+          delta_h -199.117 kJ
 UF4
-	UF4 = U+4 + 4 F-
-	log_k -29.5371
-	delta_h -79.0776 kJ
+          UF4 = U+4 + 4 F-
+          log_k -29.5371
+          delta_h -79.0776 kJ
 UF4:2.5H2O
-	UF4:2.5H2O = U+4 + 4 F- + 2.5 H2O
-	log_k -32.7179
-	delta_h 24.325 kJ
+          UF4:2.5H2O = U+4 + 4 F- + 2.5 H2O
+          log_k -32.7179
+          delta_h 24.325 kJ
 MgF2
-	MgF2 = Mg+2 + 2 F-
-	log_k -8.13
-	delta_h -8 kJ
+          MgF2 = Mg+2 + 2 F-
+          log_k -8.13
+          delta_h -8 kJ
 Fluorite
-	CaF2 = Ca+2 + 2 F-
-	log_k -10.5
-	delta_h 8 kJ
+          CaF2 = Ca+2 + 2 F-
+          log_k -10.5
+          delta_h 8 kJ
 SrF2
-	SrF2 = Sr+2 + 2 F-
-	log_k -8.58
-	delta_h 4 kJ
+          SrF2 = Sr+2 + 2 F-
+          log_k -8.58
+          delta_h 4 kJ
 BaF2
-	BaF2 = Ba+2 + 2 F-
-	log_k -5.82
-	delta_h 4 kJ
+          BaF2 = Ba+2 + 2 F-
+          log_k -5.82
+          delta_h 4 kJ
 Cryolite
-	Na3AlF6 = 3 Na+ + Al+3 + 6 F-
-	log_k -33.84
-	delta_h 38 kJ
+          Na3AlF6 = 3 Na+ + Al+3 + 6 F-
+          log_k -33.84
+          delta_h 38 kJ
 SbCl3
-	SbCl3 + 3 H2O = Sb(OH)3 + 3 Cl- + 3 H+
-	log_k 0.5719
-	delta_h -35.18 kJ
+          SbCl3 + 3 H2O = Sb(OH)3 + 3 Cl- + 3 H+
+          log_k 0.5719
+          delta_h -35.18 kJ
 SnCl2
-	SnCl2 + 2 H2O = Sn(OH)2 + 2 H+ + 2 Cl-
-	log_k -9.2752
-	delta_h -0 kJ
+          SnCl2 + 2 H2O = Sn(OH)2 + 2 H+ + 2 Cl-
+          log_k -9.2752
+          delta_h -0 kJ
 Cotunnite
-	PbCl2 = Pb+2 + 2 Cl-
-	log_k -4.78
-	delta_h 26.166 kJ
+          PbCl2 = Pb+2 + 2 Cl-
+          log_k -4.78
+          delta_h 26.166 kJ
 Matlockite
-	PbClF = Pb+2 + Cl- + F-
-	log_k -8.9733
-	delta_h 33.19 kJ
+          PbClF = Pb+2 + Cl- + F-
+          log_k -8.9733
+          delta_h 33.19 kJ
 Phosgenite
-	PbCl2:PbCO3 = 2 Pb+2 + 2 Cl- + CO3-2
-	log_k -19.81
-	delta_h -0 kJ
+          PbCl2:PbCO3 = 2 Pb+2 + 2 Cl- + CO3-2
+          log_k -19.81
+          delta_h -0 kJ
 Laurionite
-	PbOHCl + H+ = Pb+2 + Cl- + H2O
-	log_k 0.623
-	delta_h -0 kJ
+          PbOHCl + H+ = Pb+2 + Cl- + H2O
+          log_k 0.623
+          delta_h -0 kJ
 Pb2(OH)3Cl
-	Pb2(OH)3Cl + 3 H+ = 2 Pb+2 + 3 H2O + Cl-
-	log_k 8.793
-	delta_h -0 kJ
+          Pb2(OH)3Cl + 3 H+ = 2 Pb+2 + 3 H2O + Cl-
+          log_k 8.793
+          delta_h -0 kJ
 TlCl
-	TlCl = Tl+ + Cl-
-	log_k -3.74
-	delta_h 41 kJ
+          TlCl = Tl+ + Cl-
+          log_k -3.74
+          delta_h 41 kJ
 ZnCl2
-	ZnCl2 = Zn+2 + 2 Cl-
-	log_k 7.05
-	delta_h -72.5 kJ
+          ZnCl2 = Zn+2 + 2 Cl-
+          log_k 7.05
+          delta_h -72.5 kJ
 Zn2(OH)3Cl
-	Zn2(OH)3Cl + 3 H+ = 2 Zn+2 + 3 H2O + Cl-
-	log_k 15.191
-	delta_h -0 kJ
+          Zn2(OH)3Cl + 3 H+ = 2 Zn+2 + 3 H2O + Cl-
+          log_k 15.191
+          delta_h -0 kJ
 Zn5(OH)8Cl2
-	Zn5(OH)8Cl2 + 8 H+ = 5 Zn+2 + 8 H2O + 2 Cl-
-	log_k 38.5
-	delta_h -0 kJ
+          Zn5(OH)8Cl2 + 8 H+ = 5 Zn+2 + 8 H2O + 2 Cl-
+          log_k 38.5
+          delta_h -0 kJ
 CdCl2
-	CdCl2 = Cd+2 + 2 Cl-
-	log_k -0.6588
-	delta_h -18.58 kJ
+          CdCl2 = Cd+2 + 2 Cl-
+          log_k -0.6588
+          delta_h -18.58 kJ
 CdCl2:1H2O
-	CdCl2:H2O = Cd+2 + 2 Cl- + H2O
-	log_k -1.6932
-	delta_h -7.47 kJ
+          CdCl2:H2O = Cd+2 + 2 Cl- + H2O
+          log_k -1.6932
+          delta_h -7.47 kJ
 CdCl2:2.5H2O
-	CdCl2:2.5H2O = Cd+2 + 2 Cl- + 2.5 H2O
-	log_k -1.913
-	delta_h 7.2849 kJ
+          CdCl2:2.5H2O = Cd+2 + 2 Cl- + 2.5 H2O
+          log_k -1.913
+          delta_h 7.2849 kJ
 CdOHCl
-	CdOHCl + H+ = Cd+2 + H2O + Cl-
-	log_k 3.5373
-	delta_h -30.93 kJ
+          CdOHCl + H+ = Cd+2 + H2O + Cl-
+          log_k 3.5373
+          delta_h -30.93 kJ
 Calomel
-	Hg2Cl2 = Hg2+2 + 2 Cl-
-	log_k -17.91
-	delta_h 92 kJ
+          Hg2Cl2 = Hg2+2 + 2 Cl-
+          log_k -17.91
+          delta_h 92 kJ
 HgCl2
-	HgCl2 + 2 H2O = Hg(OH)2 + 2 Cl- + 2 H+
-	log_k -21.2621
-	delta_h 107.82 kJ
+          HgCl2 + 2 H2O = Hg(OH)2 + 2 Cl- + 2 H+
+          log_k -21.2621
+          delta_h 107.82 kJ
 Nantokite
-	CuCl = Cu+ + Cl-
-	log_k -6.73
-	delta_h 42.662 kJ
+          CuCl = Cu+ + Cl-
+          log_k -6.73
+          delta_h 42.662 kJ
 Melanothallite
-	CuCl2 = Cu+2 + 2 Cl-
-	log_k 6.2572
-	delta_h -63.407 kJ
+          CuCl2 = Cu+2 + 2 Cl-
+          log_k 6.2572
+          delta_h -63.407 kJ
 Atacamite
-	Cu2(OH)3Cl + 3 H+ = 2 Cu+2 + 3 H2O + Cl-
-	log_k 7.391
-	delta_h -93.43 kJ
+          Cu2(OH)3Cl + 3 H+ = 2 Cu+2 + 3 H2O + Cl-
+          log_k 7.391
+          delta_h -93.43 kJ
 Cerargyrite
-	AgCl = Ag+ + Cl-
-	log_k -9.75
-	delta_h 65.2 kJ
+          AgCl = Ag+ + Cl-
+          log_k -9.75
+          delta_h 65.2 kJ
 CoCl2
-	CoCl2 = Co+2 + 2 Cl-
-	log_k 8.2672
-	delta_h -79.815 kJ
+          CoCl2 = Co+2 + 2 Cl-
+          log_k 8.2672
+          delta_h -79.815 kJ
 CoCl2:6H2O
-	CoCl2:6H2O = Co+2 + 2 Cl- + 6 H2O
-	log_k 2.5365
-	delta_h 8.0598 kJ
+          CoCl2:6H2O = Co+2 + 2 Cl- + 6 H2O
+          log_k 2.5365
+          delta_h 8.0598 kJ
 (Co(NH3)6)Cl3
-	(Co(NH3)6)Cl3 + 6 H+ = Co+3 + 6 NH4+ + 3 Cl-
-	log_k 20.0317
-	delta_h -33.1 kJ
+          (Co(NH3)6)Cl3 + 6 H+ = Co+3 + 6 NH4+ + 3 Cl-
+          log_k 20.0317
+          delta_h -33.1 kJ
 (Co(NH3)5OH2)Cl3
-	(Co(NH3)5OH2)Cl3 + 5 H+ = Co+3 + 5 NH4+ + 3 Cl- + H2O
-	log_k 11.7351
-	delta_h -25.37 kJ
+          (Co(NH3)5OH2)Cl3 + 5 H+ = Co+3 + 5 NH4+ + 3 Cl- + H2O
+          log_k 11.7351
+          delta_h -25.37 kJ
 (Co(NH3)5Cl)Cl2
-	(Co(NH3)5Cl)Cl2 + 5 H+ = Co+3 + 5 NH4+ + 3 Cl-
-	log_k 4.5102
-	delta_h -10.74 kJ
+          (Co(NH3)5Cl)Cl2 + 5 H+ = Co+3 + 5 NH4+ + 3 Cl-
+          log_k 4.5102
+          delta_h -10.74 kJ
 Fe(OH)2.7Cl.3
-	Fe(OH)2.7Cl.3 + 2.7 H+ = Fe+3 + 2.7 H2O + 0.3 Cl-
-	log_k -3.04
-	delta_h -0 kJ
+          Fe(OH)2.7Cl.3 + 2.7 H+ = Fe+3 + 2.7 H2O + 0.3 Cl-
+          log_k -3.04
+          delta_h -0 kJ
 MnCl2:4H2O
-	MnCl2:4H2O = Mn+2 + 2 Cl- + 4 H2O
-	log_k 2.7151
-	delta_h -10.83 kJ
+          MnCl2:4H2O = Mn+2 + 2 Cl- + 4 H2O
+          log_k 2.7151
+          delta_h -10.83 kJ
 CrCl2
-	CrCl2 = Cr+2 + 2 Cl-
-	log_k 14.0917
-	delta_h -110.76 kJ
+          CrCl2 = Cr+2 + 2 Cl-
+          log_k 14.0917
+          delta_h -110.76 kJ
 CrCl3
-	CrCl3 + 2 H2O = Cr(OH)2+ + 3 Cl- + 2 H+
-	log_k 15.1145
-	delta_h -121.08 kJ
+          CrCl3 + 2 H2O = Cr(OH)2+ + 3 Cl- + 2 H+
+          log_k 15.1145
+          delta_h -121.08 kJ
 VCl2
-	VCl2 = V+3 + 2 Cl- + e-
-	log_k 18.8744
-	delta_h -141.16 kJ
+          VCl2 = V+3 + 2 Cl- + e-
+          log_k 18.8744
+          delta_h -141.16 kJ
 VCl3
-	VCl3 = V+3 + 3 Cl-
-	log_k 23.4326
-	delta_h -179.54 kJ
+          VCl3 = V+3 + 3 Cl-
+          log_k 23.4326
+          delta_h -179.54 kJ
 VOCl
-	VOCl + 2 H+ = V+3 + Cl- + H2O
-	log_k 11.1524
-	delta_h -104.91 kJ
+          VOCl + 2 H+ = V+3 + Cl- + H2O
+          log_k 11.1524
+          delta_h -104.91 kJ
 VOCl2
-	VOCl2 = VO+2 + 2 Cl-
-	log_k 12.7603
-	delta_h -117.76 kJ
+          VOCl2 = VO+2 + 2 Cl-
+          log_k 12.7603
+          delta_h -117.76 kJ
 VO2Cl
-	VO2Cl = VO2+ + Cl-
-	log_k 2.8413
-	delta_h -40.28 kJ
+          VO2Cl = VO2+ + Cl-
+          log_k 2.8413
+          delta_h -40.28 kJ
 Halite
-	NaCl = Na+ + Cl-
-	log_k 1.6025
-	delta_h 3.7 kJ
+          NaCl = Na+ + Cl-
+          log_k 1.6025
+          delta_h 3.7 kJ
 SbBr3
-	SbBr3 + 3 H2O = Sb(OH)3 + 3 Br- + 3 H+
-	log_k 0.9689
-	delta_h -20.94 kJ
+          SbBr3 + 3 H2O = Sb(OH)3 + 3 Br- + 3 H+
+          log_k 0.9689
+          delta_h -20.94 kJ
 SnBr2
-	SnBr2 + 2 H2O = Sn(OH)2 + 2 H+ + 2 Br-
-	log_k -9.5443
-	delta_h -0 kJ
+          SnBr2 + 2 H2O = Sn(OH)2 + 2 H+ + 2 Br-
+          log_k -9.5443
+          delta_h -0 kJ
 SnBr4
-	SnBr4 + 6 H2O = Sn(OH)6-2 + 6 H+ + 4 Br-
-	log_k -28.8468
-	delta_h -0 kJ
+          SnBr4 + 6 H2O = Sn(OH)6-2 + 6 H+ + 4 Br-
+          log_k -28.8468
+          delta_h -0 kJ
 PbBr2
-	PbBr2 = Pb+2 + 2 Br-
-	log_k -5.3
-	delta_h 35.499 kJ
+          PbBr2 = Pb+2 + 2 Br-
+          log_k -5.3
+          delta_h 35.499 kJ
 PbBrF
-	PbBrF = Pb+2 + Br- + F-
-	log_k -8.49
-	delta_h -0 kJ
+          PbBrF = Pb+2 + Br- + F-
+          log_k -8.49
+          delta_h -0 kJ
 TlBr
-	TlBr = Tl+ + Br-
-	log_k -5.44
-	delta_h 54 kJ
+          TlBr = Tl+ + Br-
+          log_k -5.44
+          delta_h 54 kJ
 ZnBr2:2H2O
-	ZnBr2:2H2O = Zn+2 + 2 Br- + 2 H2O
-	log_k 5.2005
-	delta_h -30.67 kJ
+          ZnBr2:2H2O = Zn+2 + 2 Br- + 2 H2O
+          log_k 5.2005
+          delta_h -30.67 kJ
 CdBr2:4H2O
-	CdBr2:4H2O = Cd+2 + 2 Br- + 4 H2O
-	log_k -2.425
-	delta_h 30.5001 kJ
+          CdBr2:4H2O = Cd+2 + 2 Br- + 4 H2O
+          log_k -2.425
+          delta_h 30.5001 kJ
 Hg2Br2
-	Hg2Br2 = Hg2+2 + 2 Br-
-	log_k -22.25
-	delta_h 133 kJ
+          Hg2Br2 = Hg2+2 + 2 Br-
+          log_k -22.25
+          delta_h 133 kJ
 HgBr2
-	HgBr2 + 2 H2O = Hg(OH)2 + 2 Br- + 2 H+
-	log_k -25.2734
-	delta_h 138.492 kJ
+          HgBr2 + 2 H2O = Hg(OH)2 + 2 Br- + 2 H+
+          log_k -25.2734
+          delta_h 138.492 kJ
 CuBr
-	CuBr = Cu+ + Br-
-	log_k -8.3
-	delta_h 54.86 kJ
+          CuBr = Cu+ + Br-
+          log_k -8.3
+          delta_h 54.86 kJ
 Cu2(OH)3Br
-	Cu2(OH)3Br + 3 H+ = 2 Cu+2 + 3 H2O + Br-
-	log_k 7.9085
-	delta_h -93.43 kJ
+          Cu2(OH)3Br + 3 H+ = 2 Cu+2 + 3 H2O + Br-
+          log_k 7.9085
+          delta_h -93.43 kJ
 Bromyrite
-	AgBr = Ag+ + Br-
-	log_k -12.3
-	delta_h 84.5 kJ
+          AgBr = Ag+ + Br-
+          log_k -12.3
+          delta_h 84.5 kJ
 (Co(NH3)6)Br3
-	(Co(NH3)6)Br3 + 6 H+ = Co+3 + 6 NH4+ + 3 Br-
-	log_k 18.3142
-	delta_h -21.1899 kJ
+          (Co(NH3)6)Br3 + 6 H+ = Co+3 + 6 NH4+ + 3 Br-
+          log_k 18.3142
+          delta_h -21.1899 kJ
 (Co(NH3)5Cl)Br2
-	(Co(NH3)5Cl)Br2 + 5 H+ = Co+3 + 5 NH4+ + Cl- + 2 Br-
-	log_k 5.0295
-	delta_h -6.4 kJ
+          (Co(NH3)5Cl)Br2 + 5 H+ = Co+3 + 5 NH4+ + Cl- + 2 Br-
+          log_k 5.0295
+          delta_h -6.4 kJ
 CrBr3
-	CrBr3 + 2 H2O = Cr(OH)2+ + 3 Br- + 2 H+
-	log_k 19.9086
-	delta_h -141.323 kJ
+          CrBr3 + 2 H2O = Cr(OH)2+ + 3 Br- + 2 H+
+          log_k 19.9086
+          delta_h -141.323 kJ
 AsI3
-	AsI3 + 3 H2O = H3AsO3 + 3 I- + 3 H+
-	log_k 4.2307
-	delta_h 3.15 kJ
+          AsI3 + 3 H2O = H3AsO3 + 3 I- + 3 H+
+          log_k 4.2307
+          delta_h 3.15 kJ
 SbI3
-	SbI3 + 3 H2O = Sb(OH)3 + 3 H+ + 3 I-
-	log_k -0.538
-	delta_h 13.5896 kJ
+          SbI3 + 3 H2O = Sb(OH)3 + 3 H+ + 3 I-
+          log_k -0.538
+          delta_h 13.5896 kJ
 PbI2
-	PbI2 = Pb+2 + 2 I-
-	log_k -8.1
-	delta_h 62 kJ
+          PbI2 = Pb+2 + 2 I-
+          log_k -8.1
+          delta_h 62 kJ
 TlI
-	TlI = Tl+ + I-
-	log_k -7.23
-	delta_h 75 kJ
+          TlI = Tl+ + I-
+          log_k -7.23
+          delta_h 75 kJ
 ZnI2
-	ZnI2 = Zn+2 + 2 I-
-	log_k 7.3055
-	delta_h -58.92 kJ
+          ZnI2 = Zn+2 + 2 I-
+          log_k 7.3055
+          delta_h -58.92 kJ
 CdI2
-	CdI2 = Cd+2 + 2 I-
-	log_k -3.5389
-	delta_h 13.82 kJ
+          CdI2 = Cd+2 + 2 I-
+          log_k -3.5389
+          delta_h 13.82 kJ
 Hg2I2
-	Hg2I2 = Hg2+2 + 2 I-
-	log_k -28.34
-	delta_h 163 kJ
+          Hg2I2 = Hg2+2 + 2 I-
+          log_k -28.34
+          delta_h 163 kJ
 Coccinite
-	HgI2 + 2 H2O = Hg(OH)2 + 2 H+ + 2 I-
-	log_k -34.9525
-	delta_h 210.72 kJ
+          HgI2 + 2 H2O = Hg(OH)2 + 2 H+ + 2 I-
+          log_k -34.9525
+          delta_h 210.72 kJ
 HgI2:2NH3
-	HgI2:2NH3 + 2 H2O = Hg(OH)2 + 2 I- + 2 NH4+
-	log_k -16.2293
-	delta_h 132.18 kJ
+          HgI2:2NH3 + 2 H2O = Hg(OH)2 + 2 I- + 2 NH4+
+          log_k -16.2293
+          delta_h 132.18 kJ
 HgI2:6NH3
-	HgI2:6NH3 + 2 H2O + 4 H+ = Hg(OH)2 + 2 I- + 6 NH4+
-	log_k 33.7335
-	delta_h -90.3599 kJ
+          HgI2:6NH3 + 2 H2O + 4 H+ = Hg(OH)2 + 2 I- + 6 NH4+
+          log_k 33.7335
+          delta_h -90.3599 kJ
 CuI
-	CuI = Cu+ + I-
-	log_k -12
-	delta_h 82.69 kJ
+          CuI = Cu+ + I-
+          log_k -12
+          delta_h 82.69 kJ
 Iodyrite
-	AgI = Ag+ + I-
-	log_k -16.08
-	delta_h 110 kJ
+          AgI = Ag+ + I-
+          log_k -16.08
+          delta_h 110 kJ
 (Co(NH3)6)I3
-	(Co(NH3)6)I3 + 6 H+ = Co+3 + 6 NH4+ + 3 I-
-	log_k 16.5831
-	delta_h -9.6999 kJ
+          (Co(NH3)6)I3 + 6 H+ = Co+3 + 6 NH4+ + 3 I-
+          log_k 16.5831
+          delta_h -9.6999 kJ
 (Co(NH3)5Cl)I2
-	(Co(NH3)5Cl)I2 + 5 H+ = Co+3 + 5 NH4+ + Cl- + 2 I-
-	log_k 5.5981
-	delta_h 0.66 kJ
+          (Co(NH3)5Cl)I2 + 5 H+ = Co+3 + 5 NH4+ + Cl- + 2 I-
+          log_k 5.5981
+          delta_h 0.66 kJ
 CrI3
-	CrI3 + 2 H2O = Cr(OH)2+ + 3 I- + 2 H+
-	log_k 20.4767
-	delta_h -134.419 kJ
+          CrI3 + 2 H2O = Cr(OH)2+ + 3 I- + 2 H+
+          log_k 20.4767
+          delta_h -134.419 kJ
 Cerussite
-	PbCO3 = Pb+2 + CO3-2
-	log_k -13.13
-	delta_h 24.79 kJ
+          PbCO3 = Pb+2 + CO3-2
+          log_k -13.13
+          delta_h 24.79 kJ
 Pb2OCO3
-	Pb2OCO3 + 2 H+ = 2 Pb+2 + H2O + CO3-2
-	log_k -0.5578
-	delta_h -40.8199 kJ
+          Pb2OCO3 + 2 H+ = 2 Pb+2 + H2O + CO3-2
+          log_k -0.5578
+          delta_h -40.8199 kJ
 Pb3O2CO3
-	Pb3O2CO3 + 4 H+ = 3 Pb+2 + CO3-2 + 2 H2O
-	log_k 11.02
-	delta_h -110.583 kJ
+          Pb3O2CO3 + 4 H+ = 3 Pb+2 + CO3-2 + 2 H2O
+          log_k 11.02
+          delta_h -110.583 kJ
 Hydrocerussite
-	Pb3(OH)2(CO3)2 + 2 H+ = 3 Pb+2 + 2 H2O + 2 CO3-2
-	log_k -18.7705
-	delta_h -0 kJ
+          Pb3(OH)2(CO3)2 + 2 H+ = 3 Pb+2 + 2 H2O + 2 CO3-2
+          log_k -18.7705
+          delta_h -0 kJ
 Pb10(OH)6O(CO3)6
-	Pb10(OH)6O(CO3)6 + 8 H+ = 10 Pb+2 + 6 CO3-2 + 7 H2O
-	log_k -8.76
-	delta_h -0 kJ
+          Pb10(OH)6O(CO3)6 + 8 H+ = 10 Pb+2 + 6 CO3-2 + 7 H2O
+          log_k -8.76
+          delta_h -0 kJ
 Tl2CO3
-	Tl2CO3 = 2 Tl+ + CO3-2
-	log_k -3.8367
-	delta_h 35.49 kJ
+          Tl2CO3 = 2 Tl+ + CO3-2
+          log_k -3.8367
+          delta_h 35.49 kJ
 Smithsonite
-	ZnCO3 = Zn+2 + CO3-2
-	log_k -10
-	delta_h -15.84 kJ
+          ZnCO3 = Zn+2 + CO3-2
+          log_k -10
+          delta_h -15.84 kJ
 ZnCO3:1H2O
-	ZnCO3:H2O = Zn+2 + CO3-2 + H2O
-	log_k -10.26
-	delta_h -0 kJ
+          ZnCO3:H2O = Zn+2 + CO3-2 + H2O
+          log_k -10.26
+          delta_h -0 kJ
 Otavite
-	CdCO3 = Cd+2 + CO3-2
-	log_k -12
-	delta_h -0.55 kJ
+          CdCO3 = Cd+2 + CO3-2
+          log_k -12
+          delta_h -0.55 kJ
 Hg2CO3
-	Hg2CO3 = Hg2+2 + CO3-2
-	log_k -16.05
-	delta_h 45.14 kJ
+          Hg2CO3 = Hg2+2 + CO3-2
+          log_k -16.05
+          delta_h 45.14 kJ
 Hg3O2CO3
-	Hg3O2CO3 + 4 H2O = 3 Hg(OH)2 + 2 H+ + CO3-2
-	log_k -29.682
-	delta_h -0 kJ
+          Hg3O2CO3 + 4 H2O = 3 Hg(OH)2 + 2 H+ + CO3-2
+          log_k -29.682
+          delta_h -0 kJ
 CuCO3
-	CuCO3 = Cu+2 + CO3-2
-	log_k -11.5
-	delta_h -0 kJ
+          CuCO3 = Cu+2 + CO3-2
+          log_k -11.5
+          delta_h -0 kJ
 Malachite
-	Cu2(OH)2CO3 + 2 H+ = 2 Cu+2 + 2 H2O + CO3-2
-	log_k -5.306
-	delta_h 76.38 kJ
+          Cu2(OH)2CO3 + 2 H+ = 2 Cu+2 + 2 H2O + CO3-2
+          log_k -5.306
+          delta_h 76.38 kJ
 Azurite
-	Cu3(OH)2(CO3)2 + 2 H+ = 3 Cu+2 + 2 H2O + 2 CO3-2
-	log_k -16.906
-	delta_h -95.22 kJ
+          Cu3(OH)2(CO3)2 + 2 H+ = 3 Cu+2 + 2 H2O + 2 CO3-2
+          log_k -16.906
+          delta_h -95.22 kJ
 Ag2CO3
-	Ag2CO3 = 2 Ag+ + CO3-2
-	log_k -11.09
-	delta_h 42.15 kJ
+          Ag2CO3 = 2 Ag+ + CO3-2
+          log_k -11.09
+          delta_h 42.15 kJ
 NiCO3
-	NiCO3 = Ni+2 + CO3-2
-	log_k -6.87
-	delta_h -41.589 kJ
+          NiCO3 = Ni+2 + CO3-2
+          log_k -6.87
+          delta_h -41.589 kJ
 CoCO3
-	CoCO3 = Co+2 + CO3-2
-	log_k -9.98
-	delta_h -12.7612 kJ
+          CoCO3 = Co+2 + CO3-2
+          log_k -9.98
+          delta_h -12.7612 kJ
 Siderite
-	FeCO3 = Fe+2 + CO3-2
-	log_k -10.24
-	delta_h -16 kJ
+          FeCO3 = Fe+2 + CO3-2
+          log_k -10.24
+          delta_h -16 kJ
 Rhodochrosite
-	MnCO3 = Mn+2 + CO3-2
-	log_k -10.58
-	delta_h -1.88 kJ
+          MnCO3 = Mn+2 + CO3-2
+          log_k -10.58
+          delta_h -1.88 kJ
 Rutherfordine
-	UO2CO3 = UO2+2 + CO3-2
-	log_k -14.5
-	delta_h -3.03 kJ
+          UO2CO3 = UO2+2 + CO3-2
+          log_k -14.5
+          delta_h -3.03 kJ
 Artinite
-	MgCO3:Mg(OH)2:3H2O + 2 H+ = 2 Mg+2 + CO3-2 + 5 H2O
-	log_k 9.6
-	delta_h -120.257 kJ
+          MgCO3:Mg(OH)2:3H2O + 2 H+ = 2 Mg+2 + CO3-2 + 5 H2O
+          log_k 9.6
+          delta_h -120.257 kJ
 Hydromagnesite
-	Mg5(CO3)4(OH)2:4H2O + 2 H+ = 5 Mg+2 + 4 CO3-2 + 6 H2O
-	log_k -8.766
-	delta_h -218.447 kJ
+          Mg5(CO3)4(OH)2:4H2O + 2 H+ = 5 Mg+2 + 4 CO3-2 + 6 H2O
+          log_k -8.766
+          delta_h -218.447 kJ
 Magnesite
-	MgCO3 = Mg+2 + CO3-2
-	log_k -7.46
-	delta_h 20 kJ
+          MgCO3 = Mg+2 + CO3-2
+          log_k -7.46
+          delta_h 20 kJ
 Nesquehonite
-	MgCO3:3H2O = Mg+2 + CO3-2 + 3 H2O
-	log_k -4.67
-	delta_h -24.2212 kJ
+          MgCO3:3H2O = Mg+2 + CO3-2 + 3 H2O
+          log_k -4.67
+          delta_h -24.2212 kJ
 Aragonite
-	CaCO3 = Ca+2 + CO3-2
-	log_k -8.3
-	delta_h -12 kJ
+          CaCO3 = Ca+2 + CO3-2
+          log_k -8.3
+          delta_h -12 kJ
 Calcite
-	CaCO3 = Ca+2 + CO3-2
-	log_k -8.48
-	delta_h -8 kJ
+          CaCO3 = Ca+2 + CO3-2
+          log_k -8.48
+          delta_h -8 kJ
 Dolomite(ordered)
-	CaMg(CO3)2 = Ca+2 + Mg+2 + 2 CO3-2
-	log_k -17.09
-	delta_h -39.5 kJ
+          CaMg(CO3)2 = Ca+2 + Mg+2 + 2 CO3-2
+          log_k -17.09
+          delta_h -39.5 kJ
 Dolomite(disordered)
-	CaMg(CO3)2 = Ca+2 + Mg+2 + 2 CO3-2
-	log_k -16.54
-	delta_h -46.4 kJ
+          CaMg(CO3)2 = Ca+2 + Mg+2 + 2 CO3-2
+          log_k -16.54
+          delta_h -46.4 kJ
 Huntite
-	CaMg3(CO3)4 = 3 Mg+2 + Ca+2 + 4 CO3-2
-	log_k -29.968
-	delta_h -107.78 kJ
+          CaMg3(CO3)4 = 3 Mg+2 + Ca+2 + 4 CO3-2
+          log_k -29.968
+          delta_h -107.78 kJ
 Strontianite
-	SrCO3 = Sr+2 + CO3-2
-	log_k -9.27
-	delta_h -0 kJ
+          SrCO3 = Sr+2 + CO3-2
+          log_k -9.27
+          delta_h -0 kJ
 Witherite
-	BaCO3 = Ba+2 + CO3-2
-	log_k -8.57
-	delta_h 4 kJ
+          BaCO3 = Ba+2 + CO3-2
+          log_k -8.57
+          delta_h 4 kJ
 Thermonatrite
-	Na2CO3:H2O = 2 Na+ + CO3-2 + H2O
-	log_k 0.637
-	delta_h -10.4799 kJ
+          Na2CO3:H2O = 2 Na+ + CO3-2 + H2O
+          log_k 0.637
+          delta_h -10.4799 kJ
 TlNO3
-	TlNO3 = Tl+ + NO3-
-	log_k -1.6127
-	delta_h 42.44 kJ
+          TlNO3 = Tl+ + NO3-
+          log_k -1.6127
+          delta_h 42.44 kJ
 Zn(NO3)2:6H2O
-	Zn(NO3)2:6H2O = Zn+2 + 2 NO3- + 6 H2O
-	log_k 3.3153
-	delta_h 24.5698 kJ
+          Zn(NO3)2:6H2O = Zn+2 + 2 NO3- + 6 H2O
+          log_k 3.3153
+          delta_h 24.5698 kJ
 Cu2(OH)3NO3
-	Cu2(OH)3NO3 + 3 H+ = 2 Cu+2 + 3 H2O + NO3-
-	log_k 9.251
-	delta_h -72.5924 kJ
+          Cu2(OH)3NO3 + 3 H+ = 2 Cu+2 + 3 H2O + NO3-
+          log_k 9.251
+          delta_h -72.5924 kJ
 (Co(NH3)6)(NO3)3
-	(Co(NH3)6)(NO3)3 + 6 H+ = Co+3 + 6 NH4+ + 3 NO3-
-	log_k 17.9343
-	delta_h 1.59 kJ
+          (Co(NH3)6)(NO3)3 + 6 H+ = Co+3 + 6 NH4+ + 3 NO3-
+          log_k 17.9343
+          delta_h 1.59 kJ
 (Co(NH3)5Cl)(NO3)2
-	(Co(NH3)5Cl)(NO3)2 + 5 H+ = Co+3 + 5 NH4+ + Cl- + 2 NO3-
-	log_k 6.2887
-	delta_h 6.4199 kJ
+          (Co(NH3)5Cl)(NO3)2 + 5 H+ = Co+3 + 5 NH4+ + Cl- + 2 NO3-
+          log_k 6.2887
+          delta_h 6.4199 kJ
 UO2(NO3)2
-	UO2(NO3)2 = UO2+2 + 2 NO3-
-	log_k 12.1476
-	delta_h -83.3999 kJ
+          UO2(NO3)2 = UO2+2 + 2 NO3-
+          log_k 12.1476
+          delta_h -83.3999 kJ
 UO2(NO3)2:2H2O
-	UO2(NO3)2:2H2O = UO2+2 + 2 NO3- + 2 H2O
-	log_k 4.851
-	delta_h -25.355 kJ
+          UO2(NO3)2:2H2O = UO2+2 + 2 NO3- + 2 H2O
+          log_k 4.851
+          delta_h -25.355 kJ
 UO2(NO3)2:3H2O
-	UO2(NO3)2:3H2O = UO2+2 + 2 NO3- + 3 H2O
-	log_k 3.39
-	delta_h -9.1599 kJ
+          UO2(NO3)2:3H2O = UO2+2 + 2 NO3- + 3 H2O
+          log_k 3.39
+          delta_h -9.1599 kJ
 UO2(NO3)2:6H2O
-	UO2(NO3)2:6H2O = UO2+2 + 2 NO3- + 6 H2O
-	log_k 2.0464
-	delta_h 20.8201 kJ
+          UO2(NO3)2:6H2O = UO2+2 + 2 NO3- + 6 H2O
+          log_k 2.0464
+          delta_h 20.8201 kJ
 Pb(BO2)2
-	Pb(BO2)2 + 2 H2O + 2 H+ = Pb+2 + 2 H3BO3
-	log_k 6.5192
-	delta_h -15.6119 kJ
+          Pb(BO2)2 + 2 H2O + 2 H+ = Pb+2 + 2 H3BO3
+          log_k 6.5192
+          delta_h -15.6119 kJ
 Zn(BO2)2
-	Zn(BO2)2 + 2 H2O + 2 H+ = Zn+2 + 2 H3BO3
-	log_k 8.29
-	delta_h -0 kJ
+          Zn(BO2)2 + 2 H2O + 2 H+ = Zn+2 + 2 H3BO3
+          log_k 8.29
+          delta_h -0 kJ
 Cd(BO2)2
-	Cd(BO2)2 + 2 H2O + 2 H+ = Cd+2 + 2 H3BO3
-	log_k 9.84
-	delta_h -0 kJ
+          Cd(BO2)2 + 2 H2O + 2 H+ = Cd+2 + 2 H3BO3
+          log_k 9.84
+          delta_h -0 kJ
 Co(BO2)2
-	Co(BO2)2 + 2 H2O + 2 H+ = Co+2 + 2 H3BO3
-	log_k 27.0703
-	delta_h -0 kJ
+          Co(BO2)2 + 2 H2O + 2 H+ = Co+2 + 2 H3BO3
+          log_k 27.0703
+          delta_h -0 kJ
 SnSO4
-	SnSO4 + 2 H2O = Sn(OH)2 + 2 H+ + SO4-2
-	log_k -56.9747
-	delta_h -0 kJ
+          SnSO4 + 2 H2O = Sn(OH)2 + 2 H+ + SO4-2
+          log_k -56.9747
+          delta_h -0 kJ
 Sn(SO4)2
-	Sn(SO4)2 + 6 H2O = Sn(OH)6-2 + 6 H+ + 2 SO4-2
-	log_k -15.2123
-	delta_h -0 kJ
+          Sn(SO4)2 + 6 H2O = Sn(OH)6-2 + 6 H+ + 2 SO4-2
+          log_k -15.2123
+          delta_h -0 kJ
 Larnakite
-	PbO:PbSO4 + 2 H+ = 2 Pb+2 + SO4-2 + H2O
-	log_k -0.4344
-	delta_h -21.83 kJ
+          PbO:PbSO4 + 2 H+ = 2 Pb+2 + SO4-2 + H2O
+          log_k -0.4344
+          delta_h -21.83 kJ
 Pb3O2SO4
-	Pb3O2SO4 + 4 H+ = 3 Pb+2 + SO4-2 + 2 H2O
-	log_k 10.6864
-	delta_h -79.14 kJ
+          Pb3O2SO4 + 4 H+ = 3 Pb+2 + SO4-2 + 2 H2O
+          log_k 10.6864
+          delta_h -79.14 kJ
 Pb4O3SO4
-	Pb4O3SO4 + 6 H+ = 4 Pb+2 + SO4-2 + 3 H2O
-	log_k 21.8772
-	delta_h -136.45 kJ
+          Pb4O3SO4 + 6 H+ = 4 Pb+2 + SO4-2 + 3 H2O
+          log_k 21.8772
+          delta_h -136.45 kJ
 Anglesite
-	PbSO4 = Pb+2 + SO4-2
-	log_k -7.79
-	delta_h 12 kJ
+          PbSO4 = Pb+2 + SO4-2
+          log_k -7.79
+          delta_h 12 kJ
 Pb4(OH)6SO4
-	Pb4(OH)6SO4 + 6 H+ = 4 Pb+2 + SO4-2 + 6 H2O
-	log_k 21.1
-	delta_h -0 kJ
+          Pb4(OH)6SO4 + 6 H+ = 4 Pb+2 + SO4-2 + 6 H2O
+          log_k 21.1
+          delta_h -0 kJ
 AlOHSO4
-	AlOHSO4 + H+ = Al+3 + SO4-2 + H2O
-	log_k -3.23
-	delta_h -0 kJ
+          AlOHSO4 + H+ = Al+3 + SO4-2 + H2O
+          log_k -3.23
+          delta_h -0 kJ
 Al4(OH)10SO4
-	Al4(OH)10SO4 + 10 H+ = 4 Al+3 + SO4-2 + 10 H2O
-	log_k 22.7
-	delta_h -0 kJ
+          Al4(OH)10SO4 + 10 H+ = 4 Al+3 + SO4-2 + 10 H2O
+          log_k 22.7
+          delta_h -0 kJ
 Tl2SO4
-	Tl2SO4 = 2 Tl+ + SO4-2
-	log_k -3.7868
-	delta_h 33.1799 kJ
+          Tl2SO4 = 2 Tl+ + SO4-2
+          log_k -3.7868
+          delta_h 33.1799 kJ
 Zn2(OH)2SO4
-	Zn2(OH)2SO4 + 2 H+ = 2 Zn+2 + 2 H2O + SO4-2
-	log_k 7.5
-	delta_h -0 kJ
+          Zn2(OH)2SO4 + 2 H+ = 2 Zn+2 + 2 H2O + SO4-2
+          log_k 7.5
+          delta_h -0 kJ
 Zn4(OH)6SO4
-	Zn4(OH)6SO4 + 6 H+ = 4 Zn+2 + 6 H2O + SO4-2
-	log_k 28.4
-	delta_h -0 kJ
+          Zn4(OH)6SO4 + 6 H+ = 4 Zn+2 + 6 H2O + SO4-2
+          log_k 28.4
+          delta_h -0 kJ
 Zn3O(SO4)2
-	Zn3O(SO4)2 + 2 H+ = 3 Zn+2 + 2 SO4-2 + H2O
-	log_k 18.9135
-	delta_h -258.08 kJ
+          Zn3O(SO4)2 + 2 H+ = 3 Zn+2 + 2 SO4-2 + H2O
+          log_k 18.9135
+          delta_h -258.08 kJ
 Zincosite
-	ZnSO4 = Zn+2 + SO4-2
-	log_k 3.9297
-	delta_h -82.586 kJ
+          ZnSO4 = Zn+2 + SO4-2
+          log_k 3.9297
+          delta_h -82.586 kJ
 ZnSO4:1H2O
-	ZnSO4:H2O = Zn+2 + SO4-2 + H2O
-	log_k -0.638
-	delta_h -44.0699 kJ
+          ZnSO4:H2O = Zn+2 + SO4-2 + H2O
+          log_k -0.638
+          delta_h -44.0699 kJ
 Bianchite
-	ZnSO4:6H2O = Zn+2 + SO4-2 + 6 H2O
-	log_k -1.765
-	delta_h -0.6694 kJ
+          ZnSO4:6H2O = Zn+2 + SO4-2 + 6 H2O
+          log_k -1.765
+          delta_h -0.6694 kJ
 Goslarite
-	ZnSO4:7H2O = Zn+2 + SO4-2 + 7 H2O
-	log_k -2.0112
-	delta_h 14.21 kJ
+          ZnSO4:7H2O = Zn+2 + SO4-2 + 7 H2O
+          log_k -2.0112
+          delta_h 14.21 kJ
 Cd3(OH)4SO4
-	Cd3(OH)4SO4 + 4 H+ = 3 Cd+2 + 4 H2O + SO4-2
-	log_k 22.56
-	delta_h -0 kJ
+          Cd3(OH)4SO4 + 4 H+ = 3 Cd+2 + 4 H2O + SO4-2
+          log_k 22.56
+          delta_h -0 kJ
 Cd3(OH)2(SO4)2
-	Cd3(OH)2(SO4)2 + 2 H+ = 3 Cd+2 + 2 H2O + 2 SO4-2
-	log_k 6.71
-	delta_h -0 kJ
+          Cd3(OH)2(SO4)2 + 2 H+ = 3 Cd+2 + 2 H2O + 2 SO4-2
+          log_k 6.71
+          delta_h -0 kJ
 Cd4(OH)6SO4
-	Cd4(OH)6SO4 + 6 H+ = 4 Cd+2 + 6 H2O + SO4-2
-	log_k 28.4
-	delta_h -0 kJ
+          Cd4(OH)6SO4 + 6 H+ = 4 Cd+2 + 6 H2O + SO4-2
+          log_k 28.4
+          delta_h -0 kJ
 CdSO4
-	CdSO4 = Cd+2 + SO4-2
-	log_k -0.1722
-	delta_h -51.98 kJ
+          CdSO4 = Cd+2 + SO4-2
+          log_k -0.1722
+          delta_h -51.98 kJ
 CdSO4:1H2O
-	CdSO4:H2O = Cd+2 + SO4-2 + H2O
-	log_k -1.7261
-	delta_h -31.5399 kJ
+          CdSO4:H2O = Cd+2 + SO4-2 + H2O
+          log_k -1.7261
+          delta_h -31.5399 kJ
 CdSO4:2.67H2O
-	CdSO4:2.67H2O = Cd+2 + SO4-2 + 2.67 H2O
-	log_k -1.873
-	delta_h -17.9912 kJ
+          CdSO4:2.67H2O = Cd+2 + SO4-2 + 2.67 H2O
+          log_k -1.873
+          delta_h -17.9912 kJ
 Hg2SO4
-	Hg2SO4 = Hg2+2 + SO4-2
-	log_k -6.13
-	delta_h 5.4 kJ
+          Hg2SO4 = Hg2+2 + SO4-2
+          log_k -6.13
+          delta_h 5.4 kJ
 HgSO4
-	HgSO4 + 2 H2O = Hg(OH)2 + SO4-2 + 2 H+
-	log_k -9.4189
-	delta_h 14.6858 kJ
+          HgSO4 + 2 H2O = Hg(OH)2 + SO4-2 + 2 H+
+          log_k -9.4189
+          delta_h 14.6858 kJ
 Cu2SO4
-	Cu2SO4 = 2 Cu+ + SO4-2
-	log_k -1.95
-	delta_h -19.079 kJ
+          Cu2SO4 = 2 Cu+ + SO4-2
+          log_k -1.95
+          delta_h -19.079 kJ
 Antlerite
-	Cu3(OH)4SO4 + 4 H+ = 3 Cu+2 + 4 H2O + SO4-2
-	log_k 8.788
-	delta_h -0 kJ
+          Cu3(OH)4SO4 + 4 H+ = 3 Cu+2 + 4 H2O + SO4-2
+          log_k 8.788
+          delta_h -0 kJ
 Brochantite
-	Cu4(OH)6SO4 + 6 H+ = 4 Cu+2 + 6 H2O + SO4-2
-	log_k 15.222
-	delta_h -202.86 kJ
+          Cu4(OH)6SO4 + 6 H+ = 4 Cu+2 + 6 H2O + SO4-2
+          log_k 15.222
+          delta_h -202.86 kJ
 Langite
-	Cu4(OH)6SO4:H2O + 6 H+ = 4 Cu+2 + 7 H2O + SO4-2
-	log_k 17.4886
-	delta_h -165.55 kJ
+          Cu4(OH)6SO4:H2O + 6 H+ = 4 Cu+2 + 7 H2O + SO4-2
+          log_k 17.4886
+          delta_h -165.55 kJ
 CuOCuSO4
-	CuOCuSO4 + 2 H+ = 2 Cu+2 + H2O + SO4-2
-	log_k 10.3032
-	delta_h -137.777 kJ
+          CuOCuSO4 + 2 H+ = 2 Cu+2 + H2O + SO4-2
+          log_k 10.3032
+          delta_h -137.777 kJ
 CuSO4
-	CuSO4 = Cu+2 + SO4-2
-	log_k 2.9395
-	delta_h -73.04 kJ
+          CuSO4 = Cu+2 + SO4-2
+          log_k 2.9395
+          delta_h -73.04 kJ
 Chalcanthite
-	CuSO4:5H2O = Cu+2 + SO4-2 + 5 H2O
-	log_k -2.64
-	delta_h 6.025 kJ
+          CuSO4:5H2O = Cu+2 + SO4-2 + 5 H2O
+          log_k -2.64
+          delta_h 6.025 kJ
 Ag2SO4
-	Ag2SO4 = 2 Ag+ + SO4-2
-	log_k -4.82
-	delta_h 17 kJ
+          Ag2SO4 = 2 Ag+ + SO4-2
+          log_k -4.82
+          delta_h 17 kJ
 Ni4(OH)6SO4
-	Ni4(OH)6SO4 + 6 H+ = 4 Ni+2 + SO4-2 + 6 H2O
-	log_k 32
-	delta_h -0 kJ
+          Ni4(OH)6SO4 + 6 H+ = 4 Ni+2 + SO4-2 + 6 H2O
+          log_k 32
+          delta_h -0 kJ
 Retgersite
-	NiSO4:6H2O = Ni+2 + SO4-2 + 6 H2O
-	log_k -2.04
-	delta_h 4.6024 kJ
+          NiSO4:6H2O = Ni+2 + SO4-2 + 6 H2O
+          log_k -2.04
+          delta_h 4.6024 kJ
 Morenosite
-	NiSO4:7H2O = Ni+2 + SO4-2 + 7 H2O
-	log_k -2.1449
-	delta_h 12.1802 kJ
+          NiSO4:7H2O = Ni+2 + SO4-2 + 7 H2O
+          log_k -2.1449
+          delta_h 12.1802 kJ
 CoSO4
-	CoSO4 = Co+2 + SO4-2
-	log_k 2.8024
-	delta_h -79.277 kJ
+          CoSO4 = Co+2 + SO4-2
+          log_k 2.8024
+          delta_h -79.277 kJ
 CoSO4:6H2O
-	CoSO4:6H2O = Co+2 + SO4-2 + 6 H2O
-	log_k -2.4726
-	delta_h 1.0801 kJ
+          CoSO4:6H2O = Co+2 + SO4-2 + 6 H2O
+          log_k -2.4726
+          delta_h 1.0801 kJ
 Melanterite
-	FeSO4:7H2O = Fe+2 + SO4-2 + 7 H2O
-	log_k -2.209
-	delta_h 20.5 kJ
+          FeSO4:7H2O = Fe+2 + SO4-2 + 7 H2O
+          log_k -2.209
+          delta_h 20.5 kJ
 Fe2(SO4)3
-	Fe2(SO4)3 = 2 Fe+3 + 3 SO4-2
-	log_k -3.7343
-	delta_h -242.028 kJ
+          Fe2(SO4)3 = 2 Fe+3 + 3 SO4-2
+          log_k -3.7343
+          delta_h -242.028 kJ
 H-Jarosite
-	(H3O)Fe3(SO4)2(OH)6 + 5 H+ = 3 Fe+3 + 2 SO4-2 + 7 H2O
-	log_k -12.1
-	delta_h -230.748 kJ
+          (H3O)Fe3(SO4)2(OH)6 + 5 H+ = 3 Fe+3 + 2 SO4-2 + 7 H2O
+          log_k -12.1
+          delta_h -230.748 kJ
 Na-Jarosite
-	NaFe3(SO4)2(OH)6 + 6 H+ = Na+ + 3 Fe+3 + 2 SO4-2 + 6 H2O
-	log_k -11.2
-	delta_h -151.377 kJ
+          NaFe3(SO4)2(OH)6 + 6 H+ = Na+ + 3 Fe+3 + 2 SO4-2 + 6 H2O
+          log_k -11.2
+          delta_h -151.377 kJ
 K-Jarosite
-	KFe3(SO4)2(OH)6 + 6 H+ = K+ + 3 Fe+3 + 2 SO4-2 + 6 H2O
-	log_k -14.8
-	delta_h -130.875 kJ
+          KFe3(SO4)2(OH)6 + 6 H+ = K+ + 3 Fe+3 + 2 SO4-2 + 6 H2O
+          log_k -14.8
+          delta_h -130.875 kJ
 MnSO4
-	MnSO4 = Mn+2 + SO4-2
-	log_k 2.5831
-	delta_h -64.8401 kJ
+          MnSO4 = Mn+2 + SO4-2
+          log_k 2.5831
+          delta_h -64.8401 kJ
 Mn2(SO4)3
-	Mn2(SO4)3 = 2 Mn+3 + 3 SO4-2
-	log_k -5.711
-	delta_h -163.427 kJ
+          Mn2(SO4)3 = 2 Mn+3 + 3 SO4-2
+          log_k -5.711
+          delta_h -163.427 kJ
 VOSO4
-	VOSO4 = VO+2 + SO4-2
-	log_k 3.6097
-	delta_h -86.7401 kJ
+          VOSO4 = VO+2 + SO4-2
+          log_k 3.6097
+          delta_h -86.7401 kJ
 Epsomite
-	MgSO4:7H2O = Mg+2 + SO4-2 + 7 H2O
-	log_k -2.1265
-	delta_h 11.5601 kJ
+          MgSO4:7H2O = Mg+2 + SO4-2 + 7 H2O
+          log_k -2.1265
+          delta_h 11.5601 kJ
 Anhydrite
-	CaSO4 = Ca+2 + SO4-2
-	log_k -4.36
-	delta_h -7.2 kJ
+          CaSO4 = Ca+2 + SO4-2
+          log_k -4.36
+          delta_h -7.2 kJ
 Gypsum
-	CaSO4:2H2O = Ca+2 + SO4-2 + 2 H2O
-	log_k -4.61
-	delta_h 1 kJ
+          CaSO4:2H2O = Ca+2 + SO4-2 + 2 H2O
+          log_k -4.61
+          delta_h 1 kJ
 Celestite
-	SrSO4 = Sr+2 + SO4-2
-	log_k -6.62
-	delta_h 2 kJ
+          SrSO4 = Sr+2 + SO4-2
+          log_k -6.62
+          delta_h 2 kJ
 Barite
-	BaSO4 = Ba+2 + SO4-2
-	log_k -9.98
-	delta_h 23 kJ
+          BaSO4 = Ba+2 + SO4-2
+          log_k -9.98
+          delta_h 23 kJ
 Mirabilite
-	Na2SO4:10H2O = 2 Na+ + SO4-2 + 10 H2O
-	log_k -1.114
-	delta_h 79.4416 kJ
+          Na2SO4:10H2O = 2 Na+ + SO4-2 + 10 H2O
+          log_k -1.114
+          delta_h 79.4416 kJ
 Thenardite
-	Na2SO4 = 2 Na+ + SO4-2
-	log_k 0.3217
-	delta_h -9.121 kJ
+          Na2SO4 = 2 Na+ + SO4-2
+          log_k 0.3217
+          delta_h -9.121 kJ
 K-Alum
-	KAl(SO4)2:12H2O = K+ + Al+3 + 2 SO4-2 + 12 H2O
-	log_k -5.17
-	delta_h 30.2085 kJ
+          KAl(SO4)2:12H2O = K+ + Al+3 + 2 SO4-2 + 12 H2O
+          log_k -5.17
+          delta_h 30.2085 kJ
 Alunite
-	KAl3(SO4)2(OH)6 + 6 H+ = K+ + 3 Al+3 + 2 SO4-2 + 6 H2O
-	log_k -1.4
-	delta_h -210 kJ
+          KAl3(SO4)2(OH)6 + 6 H+ = K+ + 3 Al+3 + 2 SO4-2 + 6 H2O
+          log_k -1.4
+          delta_h -210 kJ
 (NH4)2CrO4
-	(NH4)2CrO4 = CrO4-2 + 2 NH4+
-	log_k 0.4046
-	delta_h 9.163 kJ
+          (NH4)2CrO4 = CrO4-2 + 2 NH4+
+          log_k 0.4046
+          delta_h 9.163 kJ
 PbCrO4
-	PbCrO4 = Pb+2 + CrO4-2
-	log_k -12.6
-	delta_h 44.18 kJ
+          PbCrO4 = Pb+2 + CrO4-2
+          log_k -12.6
+          delta_h 44.18 kJ
 Tl2CrO4
-	Tl2CrO4 = 2 Tl+ + CrO4-2
-	log_k -12.01
-	delta_h 74.27 kJ
+          Tl2CrO4 = 2 Tl+ + CrO4-2
+          log_k -12.01
+          delta_h 74.27 kJ
 Hg2CrO4
-	Hg2CrO4 = Hg2+2 + CrO4-2
-	log_k -8.7
-	delta_h -0 kJ
+          Hg2CrO4 = Hg2+2 + CrO4-2
+          log_k -8.7
+          delta_h -0 kJ
 CuCrO4
-	CuCrO4 = Cu+2 + CrO4-2
-	log_k -5.44
-	delta_h -0 kJ
+          CuCrO4 = Cu+2 + CrO4-2
+          log_k -5.44
+          delta_h -0 kJ
 Ag2CrO4
-	Ag2CrO4 = 2 Ag+ + CrO4-2
-	log_k -11.59
-	delta_h 62 kJ
+          Ag2CrO4 = 2 Ag+ + CrO4-2
+          log_k -11.59
+          delta_h 62 kJ
 MgCrO4
-	MgCrO4 = CrO4-2 + Mg+2
-	log_k 5.3801
-	delta_h -88.9518 kJ
+          MgCrO4 = CrO4-2 + Mg+2
+          log_k 5.3801
+          delta_h -88.9518 kJ
 CaCrO4
-	CaCrO4 = Ca+2 + CrO4-2
-	log_k -2.2657
-	delta_h -26.945 kJ
+          CaCrO4 = Ca+2 + CrO4-2
+          log_k -2.2657
+          delta_h -26.945 kJ
 SrCrO4
-	SrCrO4 = Sr+2 + CrO4-2
-	log_k -4.65
-	delta_h -10.1253 kJ
+          SrCrO4 = Sr+2 + CrO4-2
+          log_k -4.65
+          delta_h -10.1253 kJ
 BaCrO4
-	BaCrO4 = Ba+2 + CrO4-2
-	log_k -9.67
-	delta_h 33 kJ
+          BaCrO4 = Ba+2 + CrO4-2
+          log_k -9.67
+          delta_h 33 kJ
 Li2CrO4
-	Li2CrO4 = CrO4-2 + 2 Li+
-	log_k 4.8568
-	delta_h -45.2792 kJ
+          Li2CrO4 = CrO4-2 + 2 Li+
+          log_k 4.8568
+          delta_h -45.2792 kJ
 Na2CrO4
-	Na2CrO4 = CrO4-2 + 2 Na+
-	log_k 2.9302
-	delta_h -19.6301 kJ
+          Na2CrO4 = CrO4-2 + 2 Na+
+          log_k 2.9302
+          delta_h -19.6301 kJ
 Na2Cr2O7
-	Na2Cr2O7 + H2O = 2 CrO4-2 + 2 Na+ + 2 H+
-	log_k -9.8953
-	delta_h 22.1961 kJ
+          Na2Cr2O7 + H2O = 2 CrO4-2 + 2 Na+ + 2 H+
+          log_k -9.8953
+          delta_h 22.1961 kJ
 K2CrO4
-	K2CrO4 = CrO4-2 + 2 K+
-	log_k -0.5134
-	delta_h 18.2699 kJ
+          K2CrO4 = CrO4-2 + 2 K+
+          log_k -0.5134
+          delta_h 18.2699 kJ
 K2Cr2O7
-	K2Cr2O7 + H2O = 2 CrO4-2 + 2 K+ + 2 H+
-	log_k -17.2424
-	delta_h 80.7499 kJ
+          K2Cr2O7 + H2O = 2 CrO4-2 + 2 K+ + 2 H+
+          log_k -17.2424
+          delta_h 80.7499 kJ
 Hg2SeO3
-	Hg2SeO3 + H+ = Hg2+2 + HSeO3-
-	log_k -4.657
-	delta_h -0 kJ
+          Hg2SeO3 + H+ = Hg2+2 + HSeO3-
+          log_k -4.657
+          delta_h -0 kJ
 HgSeO3
-	HgSeO3 + 2 H2O = Hg(OH)2 + H+ + HSeO3-
-	log_k -12.43
-	delta_h -0 kJ
+          HgSeO3 + 2 H2O = Hg(OH)2 + H+ + HSeO3-
+          log_k -12.43
+          delta_h -0 kJ
 Ag2SeO3
-	Ag2SeO3 + H+ = 2 Ag+ + HSeO3-
-	log_k -7.15
-	delta_h 39.68 kJ
+          Ag2SeO3 + H+ = 2 Ag+ + HSeO3-
+          log_k -7.15
+          delta_h 39.68 kJ
 CuSeO3:2H2O
-	CuSeO3:2H2O + H+ = Cu+2 + HSeO3- + 2 H2O
-	log_k 0.5116
-	delta_h -36.861 kJ
+          CuSeO3:2H2O + H+ = Cu+2 + HSeO3- + 2 H2O
+          log_k 0.5116
+          delta_h -36.861 kJ
 NiSeO3:2H2O
-	NiSeO3:2H2O + H+ = HSeO3- + Ni+2 + 2 H2O
-	log_k 2.8147
-	delta_h -31.0034 kJ
+          NiSeO3:2H2O + H+ = HSeO3- + Ni+2 + 2 H2O
+          log_k 2.8147
+          delta_h -31.0034 kJ
 CoSeO3
-	CoSeO3 + H+ = Co+2 + HSeO3-
-	log_k 1.32
-	delta_h -0 kJ
+          CoSeO3 + H+ = Co+2 + HSeO3-
+          log_k 1.32
+          delta_h -0 kJ
 Fe2(SeO3)3:2H2O
-	Fe2(SeO3)3:2H2O + 3 H+ = 3 HSeO3- + 2 Fe+3 + 2 H2O
-	log_k -20.6262
-	delta_h -0 kJ
+          Fe2(SeO3)3:2H2O + 3 H+ = 3 HSeO3- + 2 Fe+3 + 2 H2O
+          log_k -20.6262
+          delta_h -0 kJ
 Fe2(OH)4SeO3
-	Fe2(OH)4SeO3 + 5 H+ = HSeO3- + 2 Fe+3 + 4 H2O
-	log_k 1.5539
-	delta_h -0 kJ
+          Fe2(OH)4SeO3 + 5 H+ = HSeO3- + 2 Fe+3 + 4 H2O
+          log_k 1.5539
+          delta_h -0 kJ
 MnSeO3
-	MnSeO3 + H+ = Mn+2 + HSeO3-
-	log_k 1.13
-	delta_h -0 kJ
+          MnSeO3 + H+ = Mn+2 + HSeO3-
+          log_k 1.13
+          delta_h -0 kJ
 MnSeO3:2H2O
-	MnSeO3:2H2O + H+ = HSeO3- + Mn+2 + 2 H2O
-	log_k 0.9822
-	delta_h 8.4935 kJ
+          MnSeO3:2H2O + H+ = HSeO3- + Mn+2 + 2 H2O
+          log_k 0.9822
+          delta_h 8.4935 kJ
 MgSeO3:6H2O
-	MgSeO3:6H2O + H+ = Mg+2 + HSeO3- + 6 H2O
-	log_k 3.0554
-	delta_h 5.23 kJ
+          MgSeO3:6H2O + H+ = Mg+2 + HSeO3- + 6 H2O
+          log_k 3.0554
+          delta_h 5.23 kJ
 CaSeO3:2H2O
-	CaSeO3:2H2O + H+ = HSeO3- + Ca+2 + 2 H2O
-	log_k 2.8139
-	delta_h -19.4556 kJ
+          CaSeO3:2H2O + H+ = HSeO3- + Ca+2 + 2 H2O
+          log_k 2.8139
+          delta_h -19.4556 kJ
 SrSeO3
-	SrSeO3 + H+ = Sr+2 + HSeO3-
-	log_k 2.3
-	delta_h -0 kJ
+          SrSeO3 + H+ = Sr+2 + HSeO3-
+          log_k 2.3
+          delta_h -0 kJ
 BaSeO3
-	BaSeO3 + H+ = Ba+2 + HSeO3-
-	log_k 1.83
-	delta_h 11.98 kJ
+          BaSeO3 + H+ = Ba+2 + HSeO3-
+          log_k 1.83
+          delta_h 11.98 kJ
 Na2SeO3:5H2O
-	Na2SeO3:5H2O + H+ = 2 Na+ + HSeO3- + 5 H2O
-	log_k 10.3
-	delta_h -0 kJ
+          Na2SeO3:5H2O + H+ = 2 Na+ + HSeO3- + 5 H2O
+          log_k 10.3
+          delta_h -0 kJ
 PbSeO4
-	PbSeO4 = Pb+2 + SeO4-2
-	log_k -6.84
-	delta_h 15 kJ
+          PbSeO4 = Pb+2 + SeO4-2
+          log_k -6.84
+          delta_h 15 kJ
 Tl2SeO4
-	Tl2SeO4 = 2 Tl+ + SeO4-2
-	log_k -4.1
-	delta_h 43 kJ
+          Tl2SeO4 = 2 Tl+ + SeO4-2
+          log_k -4.1
+          delta_h 43 kJ
 ZnSeO4:6H2O
-	ZnSeO4:6H2O = Zn+2 + SeO4-2 + 6 H2O
-	log_k -1.52
-	delta_h -0 kJ
+          ZnSeO4:6H2O = Zn+2 + SeO4-2 + 6 H2O
+          log_k -1.52
+          delta_h -0 kJ
 CdSeO4:2H2O
-	CdSeO4:2H2O = Cd+2 + SeO4-2 + 2 H2O
-	log_k -1.85
-	delta_h -0 kJ
+          CdSeO4:2H2O = Cd+2 + SeO4-2 + 2 H2O
+          log_k -1.85
+          delta_h -0 kJ
 Ag2SeO4
-	Ag2SeO4 = 2 Ag+ + SeO4-2
-	log_k -8.91
-	delta_h -43.5 kJ
+          Ag2SeO4 = 2 Ag+ + SeO4-2
+          log_k -8.91
+          delta_h -43.5 kJ
 CuSeO4:5H2O
-	CuSeO4:5H2O = Cu+2 + SeO4-2 + 5 H2O
-	log_k -2.44
-	delta_h -0 kJ
+          CuSeO4:5H2O = Cu+2 + SeO4-2 + 5 H2O
+          log_k -2.44
+          delta_h -0 kJ
 NiSeO4:6H2O
-	NiSeO4:6H2O = Ni+2 + SeO4-2 + 6 H2O
-	log_k -1.52
-	delta_h -0 kJ
+          NiSeO4:6H2O = Ni+2 + SeO4-2 + 6 H2O
+          log_k -1.52
+          delta_h -0 kJ
 CoSeO4:6H2O
-	CoSeO4:6H2O = Co+2 + SeO4-2 + 6 H2O
-	log_k -1.53
-	delta_h -0 kJ
+          CoSeO4:6H2O = Co+2 + SeO4-2 + 6 H2O
+          log_k -1.53
+          delta_h -0 kJ
 MnSeO4:5H2O
-	MnSeO4:5H2O = Mn+2 + SeO4-2 + 5 H2O
-	log_k -2.05
-	delta_h -0 kJ
+          MnSeO4:5H2O = Mn+2 + SeO4-2 + 5 H2O
+          log_k -2.05
+          delta_h -0 kJ
 UO2SeO4:4H2O
-	UO2SeO4:4H2O = UO2+2 + SeO4-2 + 4 H2O
-	log_k -2.25
-	delta_h -0 kJ
+          UO2SeO4:4H2O = UO2+2 + SeO4-2 + 4 H2O
+          log_k -2.25
+          delta_h -0 kJ
 MgSeO4:6H2O
-	MgSeO4:6H2O = Mg+2 + SeO4-2 + 6 H2O
-	log_k -1.2
-	delta_h -0 kJ
+          MgSeO4:6H2O = Mg+2 + SeO4-2 + 6 H2O
+          log_k -1.2
+          delta_h -0 kJ
 CaSeO4:2H2O
-	CaSeO4:2H2O = Ca+2 + SeO4-2 + 2 H2O
-	log_k -3.02
-	delta_h -8.3 kJ
+          CaSeO4:2H2O = Ca+2 + SeO4-2 + 2 H2O
+          log_k -3.02
+          delta_h -8.3 kJ
 SrSeO4
-	SrSeO4 = Sr+2 + SeO4-2
-	log_k -4.4
-	delta_h 0.4 kJ
+          SrSeO4 = Sr+2 + SeO4-2
+          log_k -4.4
+          delta_h 0.4 kJ
 BaSeO4
-	BaSeO4 = Ba+2 + SeO4-2
-	log_k -7.46
-	delta_h 22 kJ
+          BaSeO4 = Ba+2 + SeO4-2
+          log_k -7.46
+          delta_h 22 kJ
 BeSeO4:4H2O
-	BeSeO4:4H2O = Be+2 + SeO4-2 + 4 H2O
-	log_k -2.94
-	delta_h -0 kJ
+          BeSeO4:4H2O = Be+2 + SeO4-2 + 4 H2O
+          log_k -2.94
+          delta_h -0 kJ
 Na2SeO4
-	Na2SeO4 = 2 Na+ + SeO4-2
-	log_k 1.28
-	delta_h -0 kJ
+          Na2SeO4 = 2 Na+ + SeO4-2
+          log_k 1.28
+          delta_h -0 kJ
 K2SeO4
-	K2SeO4 = 2 K+ + SeO4-2
-	log_k -0.73
-	delta_h -0 kJ
+          K2SeO4 = 2 K+ + SeO4-2
+          log_k -0.73
+          delta_h -0 kJ
 (NH4)2SeO4
-	(NH4)2SeO4 = 2 NH4+ + SeO4-2
-	log_k 0.45
-	delta_h -0 kJ
+          (NH4)2SeO4 = 2 NH4+ + SeO4-2
+          log_k 0.45
+          delta_h -0 kJ
 H2MoO4
-	H2MoO4 = MoO4-2 + 2 H+
-	log_k -12.8765
-	delta_h 49 kJ
+          H2MoO4 = MoO4-2 + 2 H+
+          log_k -12.8765
+          delta_h 49 kJ
 PbMoO4
-	PbMoO4 = Pb+2 + MoO4-2
-	log_k -15.62
-	delta_h 53.93 kJ
+          PbMoO4 = Pb+2 + MoO4-2
+          log_k -15.62
+          delta_h 53.93 kJ
 Al2(MoO4)3
-	Al2(MoO4)3 = 3 MoO4-2 + 2 Al+3
-	log_k 2.3675
-	delta_h -260.8 kJ
+          Al2(MoO4)3 = 3 MoO4-2 + 2 Al+3
+          log_k 2.3675
+          delta_h -260.8 kJ
 Tl2MoO4
-	Tl2MoO4 = MoO4-2 + 2 Tl+
-	log_k -7.9887
-	delta_h -0 kJ
+          Tl2MoO4 = MoO4-2 + 2 Tl+
+          log_k -7.9887
+          delta_h -0 kJ
 ZnMoO4
-	ZnMoO4 = MoO4-2 + Zn+2
-	log_k -10.1254
-	delta_h -10.6901 kJ
+          ZnMoO4 = MoO4-2 + Zn+2
+          log_k -10.1254
+          delta_h -10.6901 kJ
 CdMoO4
-	CdMoO4 = MoO4-2 + Cd+2
-	log_k -14.1497
-	delta_h 19.48 kJ
+          CdMoO4 = MoO4-2 + Cd+2
+          log_k -14.1497
+          delta_h 19.48 kJ
 CuMoO4
-	CuMoO4 = MoO4-2 + Cu+2
-	log_k -13.0762
-	delta_h 12.2 kJ
+          CuMoO4 = MoO4-2 + Cu+2
+          log_k -13.0762
+          delta_h 12.2 kJ
 Ag2MoO4
-	Ag2MoO4 = 2 Ag+ + MoO4-2
-	log_k -11.55
-	delta_h 52.7 kJ
+          Ag2MoO4 = 2 Ag+ + MoO4-2
+          log_k -11.55
+          delta_h 52.7 kJ
 NiMoO4
-	NiMoO4 = MoO4-2 + Ni+2
-	log_k -11.1421
-	delta_h 1.3 kJ
+          NiMoO4 = MoO4-2 + Ni+2
+          log_k -11.1421
+          delta_h 1.3 kJ
 CoMoO4
-	CoMoO4 = MoO4-2 + Co+2
-	log_k -7.7609
-	delta_h -23.3999 kJ
+          CoMoO4 = MoO4-2 + Co+2
+          log_k -7.7609
+          delta_h -23.3999 kJ
 FeMoO4
-	FeMoO4 = MoO4-2 + Fe+2
-	log_k -10.091
-	delta_h -11.1 kJ
+          FeMoO4 = MoO4-2 + Fe+2
+          log_k -10.091
+          delta_h -11.1 kJ
 BeMoO4
-	BeMoO4 = MoO4-2 + Be+2
-	log_k -1.7817
-	delta_h -56.4 kJ
+          BeMoO4 = MoO4-2 + Be+2
+          log_k -1.7817
+          delta_h -56.4 kJ
 MgMoO4
-	MgMoO4 = Mg+2 + MoO4-2
-	log_k -1.85
-	delta_h -0 kJ
+          MgMoO4 = Mg+2 + MoO4-2
+          log_k -1.85
+          delta_h -0 kJ
 CaMoO4
-	CaMoO4 = Ca+2 + MoO4-2
-	log_k -7.95
-	delta_h -2 kJ
+          CaMoO4 = Ca+2 + MoO4-2
+          log_k -7.95
+          delta_h -2 kJ
 BaMoO4
-	BaMoO4 = MoO4-2 + Ba+2
-	log_k -6.9603
-	delta_h 10.96 kJ
+          BaMoO4 = MoO4-2 + Ba+2
+          log_k -6.9603
+          delta_h 10.96 kJ
 Li2MoO4
-	Li2MoO4 = MoO4-2 + 2 Li+
-	log_k 2.4416
-	delta_h -33.9399 kJ
+          Li2MoO4 = MoO4-2 + 2 Li+
+          log_k 2.4416
+          delta_h -33.9399 kJ
 Na2MoO4
-	Na2MoO4 = MoO4-2 + 2 Na+
-	log_k 1.4901
-	delta_h -9.98 kJ
+          Na2MoO4 = MoO4-2 + 2 Na+
+          log_k 1.4901
+          delta_h -9.98 kJ
 Na2MoO4:2H2O
-	Na2MoO4:2H2O = MoO4-2 + 2 Na+ + 2 H2O
-	log_k 1.224
-	delta_h -0 kJ
+          Na2MoO4:2H2O = MoO4-2 + 2 Na+ + 2 H2O
+          log_k 1.224
+          delta_h -0 kJ
 Na2Mo2O7
-	Na2Mo2O7 + H2O = 2 MoO4-2 + 2 Na+ + 2 H+
-	log_k -16.5966
-	delta_h 56.2502 kJ
+          Na2Mo2O7 + H2O = 2 MoO4-2 + 2 Na+ + 2 H+
+          log_k -16.5966
+          delta_h 56.2502 kJ
 K2MoO4
-	K2MoO4 = MoO4-2 + 2 K+
-	log_k 3.2619
-	delta_h -3.38 kJ
+          K2MoO4 = MoO4-2 + 2 K+
+          log_k 3.2619
+          delta_h -3.38 kJ
 PbHPO4
-	PbHPO4 = Pb+2 + H+ + PO4-3
-	log_k -23.805
-	delta_h -0 kJ
+          PbHPO4 = Pb+2 + H+ + PO4-3
+          log_k -23.805
+          delta_h -0 kJ
 Pb3(PO4)2
-	Pb3(PO4)2 = 3 Pb+2 + 2 PO4-3
-	log_k -43.53
-	delta_h -0 kJ
+          Pb3(PO4)2 = 3 Pb+2 + 2 PO4-3
+          log_k -43.53
+          delta_h -0 kJ
 Pyromorphite
-	Pb5(PO4)3Cl = 5 Pb+2 + 3 PO4-3 + Cl-
-	log_k -84.43
-	delta_h -0 kJ
+          Pb5(PO4)3Cl = 5 Pb+2 + 3 PO4-3 + Cl-
+          log_k -84.43
+          delta_h -0 kJ
 Hydroxylpyromorphite
-	Pb5(PO4)3OH + H+ = 5 Pb+2 + 3 PO4-3 + H2O
-	log_k -62.79
-	delta_h -0 kJ
+          Pb5(PO4)3OH + H+ = 5 Pb+2 + 3 PO4-3 + H2O
+          log_k -62.79
+          delta_h -0 kJ
 Plumbgummite
-	PbAl3(PO4)2(OH)5:H2O + 5 H+ = Pb+2 + 3 Al+3 + 2 PO4-3 + 6 H2O
-	log_k -32.79
-	delta_h -0 kJ
+          PbAl3(PO4)2(OH)5:H2O + 5 H+ = Pb+2 + 3 Al+3 + 2 PO4-3 + 6 H2O
+          log_k -32.79
+          delta_h -0 kJ
 Hinsdalite
-	PbAl3PO4SO4(OH)6 + 6 H+ = Pb+2 + 3 Al+3 + PO4-3 + SO4-2 + 6 H2O
-	log_k -2.5
-	delta_h -0 kJ
+          PbAl3PO4SO4(OH)6 + 6 H+ = Pb+2 + 3 Al+3 + PO4-3 + SO4-2 + 6 H2O
+          log_k -2.5
+          delta_h -0 kJ
 Tsumebite
-	Pb2CuPO4(OH)3:3H2O + 3 H+ = 2 Pb+2 + Cu+2 + PO4-3 + 6 H2O
-	log_k -9.79
-	delta_h -0 kJ
+          Pb2CuPO4(OH)3:3H2O + 3 H+ = 2 Pb+2 + Cu+2 + PO4-3 + 6 H2O
+          log_k -9.79
+          delta_h -0 kJ
 Zn3(PO4)2:4H2O
-	Zn3(PO4)2:4H2O = 3 Zn+2 + 2 PO4-3 + 4 H2O
-	log_k -35.42
-	delta_h -0 kJ
+          Zn3(PO4)2:4H2O = 3 Zn+2 + 2 PO4-3 + 4 H2O
+          log_k -35.42
+          delta_h -0 kJ
 Cd3(PO4)2
-	Cd3(PO4)2 = 3 Cd+2 + 2 PO4-3
-	log_k -32.6
-	delta_h -0 kJ
+          Cd3(PO4)2 = 3 Cd+2 + 2 PO4-3
+          log_k -32.6
+          delta_h -0 kJ
 Hg2HPO4
-	Hg2HPO4 = Hg2+2 + H+ + PO4-3
-	log_k -24.775
-	delta_h -0 kJ
+          Hg2HPO4 = Hg2+2 + H+ + PO4-3
+          log_k -24.775
+          delta_h -0 kJ
 Cu3(PO4)2
-	Cu3(PO4)2 = 3 Cu+2 + 2 PO4-3
-	log_k -36.85
-	delta_h -0 kJ
+          Cu3(PO4)2 = 3 Cu+2 + 2 PO4-3
+          log_k -36.85
+          delta_h -0 kJ
 Cu3(PO4)2:3H2O
-	Cu3(PO4)2:3H2O = 3 Cu+2 + 2 PO4-3 + 3 H2O
-	log_k -35.12
-	delta_h -0 kJ
+          Cu3(PO4)2:3H2O = 3 Cu+2 + 2 PO4-3 + 3 H2O
+          log_k -35.12
+          delta_h -0 kJ
 Ag3PO4
-	Ag3PO4 = 3 Ag+ + PO4-3
-	log_k -17.59
-	delta_h -0 kJ
+          Ag3PO4 = 3 Ag+ + PO4-3
+          log_k -17.59
+          delta_h -0 kJ
 Ni3(PO4)2
-	Ni3(PO4)2 = 3 Ni+2 + 2 PO4-3
-	log_k -31.3
-	delta_h -0 kJ
+          Ni3(PO4)2 = 3 Ni+2 + 2 PO4-3
+          log_k -31.3
+          delta_h -0 kJ
 CoHPO4
-	CoHPO4 = Co+2 + PO4-3 + H+
-	log_k -19.0607
-	delta_h -0 kJ
+          CoHPO4 = Co+2 + PO4-3 + H+
+          log_k -19.0607
+          delta_h -0 kJ
 Co3(PO4)2
-	Co3(PO4)2 = 3 Co+2 + 2 PO4-3
-	log_k -34.6877
-	delta_h -0 kJ
+          Co3(PO4)2 = 3 Co+2 + 2 PO4-3
+          log_k -34.6877
+          delta_h -0 kJ
 Vivianite
-	Fe3(PO4)2:8H2O = 3 Fe+2 + 2 PO4-3 + 8 H2O
-	log_k -36
-	delta_h -0 kJ
+          Fe3(PO4)2:8H2O = 3 Fe+2 + 2 PO4-3 + 8 H2O
+          log_k -36
+          delta_h -0 kJ
 Strengite
-	FePO4:2H2O = Fe+3 + PO4-3 + 2 H2O
-	log_k -26.4
-	delta_h -9.3601 kJ
+          FePO4:2H2O = Fe+3 + PO4-3 + 2 H2O
+          log_k -26.4
+          delta_h -9.3601 kJ
 Mn3(PO4)2
-	Mn3(PO4)2 = 3 Mn+2 + 2 PO4-3
-	log_k -23.827
-	delta_h 8.8701 kJ
+          Mn3(PO4)2 = 3 Mn+2 + 2 PO4-3
+          log_k -23.827
+          delta_h 8.8701 kJ
 MnHPO4
-	MnHPO4 = Mn+2 + PO4-3 + H+
-	log_k -25.4
-	delta_h -0 kJ
+          MnHPO4 = Mn+2 + PO4-3 + H+
+          log_k -25.4
+          delta_h -0 kJ
 (VO)3(PO4)2
-	(VO)3(PO4)2 = 3 VO+2 + 2 PO4-3
-	log_k -25.1
-	delta_h -0 kJ
+          (VO)3(PO4)2 = 3 VO+2 + 2 PO4-3
+          log_k -25.1
+          delta_h -0 kJ
 Mg3(PO4)2
-	Mg3(PO4)2 = 3 Mg+2 + 2 PO4-3
-	log_k -23.28
-	delta_h -0 kJ
+          Mg3(PO4)2 = 3 Mg+2 + 2 PO4-3
+          log_k -23.28
+          delta_h -0 kJ
 MgHPO4:3H2O
-	MgHPO4:3H2O = Mg+2 + H+ + PO4-3 + 3 H2O
-	log_k -18.175
-	delta_h -0 kJ
+          MgHPO4:3H2O = Mg+2 + H+ + PO4-3 + 3 H2O
+          log_k -18.175
+          delta_h -0 kJ
 FCO3Apatite
-	Ca9.316Na0.36Mg0.144(PO4)4.8(CO3)1.2F2.48 = 9.316 Ca+2 + 0.36 Na+ + 0.144 Mg+2 + 4.8 PO4-3 + 1.2 CO3-2 + 2.48 F-
-	log_k -114.4
-	delta_h 164.808 kJ
+          Ca9.316Na0.36Mg0.144(PO4)4.8(CO3)1.2F2.48 = 9.316 Ca+2 + 0.36 Na+ + 0.144 Mg+2 + 4.8 PO4-3 + 1.2 CO3-2 + 2.48 F-
+          log_k -114.4
+          delta_h 164.808 kJ
 Hydroxylapatite
-	Ca5(PO4)3OH + H+ = 5 Ca+2 + 3 PO4-3 + H2O
-	log_k -44.333
-	delta_h -0 kJ
+          Ca5(PO4)3OH + H+ = 5 Ca+2 + 3 PO4-3 + H2O
+          log_k -44.333
+          delta_h -0 kJ
 CaHPO4:2H2O
-	CaHPO4:2H2O = Ca+2 + H+ + PO4-3 + 2 H2O
-	log_k -18.995
-	delta_h 23 kJ
+          CaHPO4:2H2O = Ca+2 + H+ + PO4-3 + 2 H2O
+          log_k -18.995
+          delta_h 23 kJ
 CaHPO4
-	CaHPO4 = Ca+2 + H+ + PO4-3
-	log_k -19.275
-	delta_h 31 kJ
+          CaHPO4 = Ca+2 + H+ + PO4-3
+          log_k -19.275
+          delta_h 31 kJ
 Ca3(PO4)2(beta)
-	Ca3(PO4)2 = 3 Ca+2 + 2 PO4-3
-	log_k -28.92
-	delta_h 54 kJ
+          Ca3(PO4)2 = 3 Ca+2 + 2 PO4-3
+          log_k -28.92
+          delta_h 54 kJ
 Ca4H(PO4)3:3H2O
-	Ca4H(PO4)3:3H2O = 4 Ca+2 + H+ + 3 PO4-3 + 3 H2O
-	log_k -47.08
-	delta_h -0 kJ
+          Ca4H(PO4)3:3H2O = 4 Ca+2 + H+ + 3 PO4-3 + 3 H2O
+          log_k -47.08
+          delta_h -0 kJ
 SrHPO4
-	SrHPO4 = Sr+2 + H+ + PO4-3
-	log_k -19.295
-	delta_h -0 kJ
+          SrHPO4 = Sr+2 + H+ + PO4-3
+          log_k -19.295
+          delta_h -0 kJ
 BaHPO4
-	BaHPO4 = Ba+2 + H+ + PO4-3
-	log_k -19.775
-	delta_h -0 kJ
+          BaHPO4 = Ba+2 + H+ + PO4-3
+          log_k -19.775
+          delta_h -0 kJ
 U(HPO4)2:4H2O
-	U(HPO4)2:4H2O = U+4 + 2 PO4-3 + 2 H+ + 4 H2O
-	log_k -51.584
-	delta_h 16.0666 kJ
+          U(HPO4)2:4H2O = U+4 + 2 PO4-3 + 2 H+ + 4 H2O
+          log_k -51.584
+          delta_h 16.0666 kJ
 (UO2)3(PO4)2
-	(UO2)3(PO4)2 = 3 UO2+2 + 2 PO4-3
-	log_k -49.4
-	delta_h 397.062 kJ
+          (UO2)3(PO4)2 = 3 UO2+2 + 2 PO4-3
+          log_k -49.4
+          delta_h 397.062 kJ
 UO2HPO4
-	UO2HPO4 = UO2+2 + H+ + PO4-3
-	log_k -24.225
-	delta_h -0 kJ
+          UO2HPO4 = UO2+2 + H+ + PO4-3
+          log_k -24.225
+          delta_h -0 kJ
 Uramphite
-	(NH4)2(UO2)2(PO4)2 = 2 UO2+2 + 2 NH4+ + 2 PO4-3
-	log_k -51.749
-	delta_h 40.5848 kJ
+          (NH4)2(UO2)2(PO4)2 = 2 UO2+2 + 2 NH4+ + 2 PO4-3
+          log_k -51.749
+          delta_h 40.5848 kJ
 Przhevalskite
-	Pb(UO2)2(PO4)2 = 2 UO2+2 + Pb+2 + 2 PO4-3
-	log_k -44.365
-	delta_h -46.024 kJ
+          Pb(UO2)2(PO4)2 = 2 UO2+2 + Pb+2 + 2 PO4-3
+          log_k -44.365
+          delta_h -46.024 kJ
 Torbernite
-	Cu(UO2)2(PO4)2 = 2 UO2+2 + Cu+2 + 2 PO4-3
-	log_k -45.279
-	delta_h -66.5256 kJ
+          Cu(UO2)2(PO4)2 = 2 UO2+2 + Cu+2 + 2 PO4-3
+          log_k -45.279
+          delta_h -66.5256 kJ
 Bassetite
-	Fe(UO2)2(PO4)2 = 2 UO2+2 + Fe+2 + 2 PO4-3
-	log_k -44.485
-	delta_h -83.2616 kJ
+          Fe(UO2)2(PO4)2 = 2 UO2+2 + Fe+2 + 2 PO4-3
+          log_k -44.485
+          delta_h -83.2616 kJ
 Saleeite
-	Mg(UO2)2(PO4)2 = 2 UO2+2 + Mg+2 + 2 PO4-3
-	log_k -43.646
-	delta_h -84.4331 kJ
+          Mg(UO2)2(PO4)2 = 2 UO2+2 + Mg+2 + 2 PO4-3
+          log_k -43.646
+          delta_h -84.4331 kJ
 Ningyoite
-	CaU(PO4)2:2H2O = U+4 + Ca+2 + 2 PO4-3 + 2 H2O
-	log_k -53.906
-	delta_h -9.4977 kJ
+          CaU(PO4)2:2H2O = U+4 + Ca+2 + 2 PO4-3 + 2 H2O
+          log_k -53.906
+          delta_h -9.4977 kJ
 H-Autunite
-	H2(UO2)2(PO4)2 = 2 UO2+2 + 2 H+ + 2 PO4-3
-	log_k -47.931
-	delta_h -15.0624 kJ
+          H2(UO2)2(PO4)2 = 2 UO2+2 + 2 H+ + 2 PO4-3
+          log_k -47.931
+          delta_h -15.0624 kJ
 Autunite
-	Ca(UO2)2(PO4)2 = 2 UO2+2 + Ca+2 + 2 PO4-3
-	log_k -43.927
-	delta_h -59.9986 kJ
+          Ca(UO2)2(PO4)2 = 2 UO2+2 + Ca+2 + 2 PO4-3
+          log_k -43.927
+          delta_h -59.9986 kJ
 Sr-Autunite
-	Sr(UO2)2(PO4)2 = 2 UO2+2 + Sr+2 + 2 PO4-3
-	log_k -44.457
-	delta_h -54.6012 kJ
+          Sr(UO2)2(PO4)2 = 2 UO2+2 + Sr+2 + 2 PO4-3
+          log_k -44.457
+          delta_h -54.6012 kJ
 Na-Autunite
-	Na2(UO2)2(PO4)2 = 2 UO2+2 + 2 Na+ + 2 PO4-3
-	log_k -47.409
-	delta_h -1.9246 kJ
+          Na2(UO2)2(PO4)2 = 2 UO2+2 + 2 Na+ + 2 PO4-3
+          log_k -47.409
+          delta_h -1.9246 kJ
 K-Autunite
-	K2(UO2)2(PO4)2 = 2 UO2+2 + 2 K+ + 2 PO4-3
-	log_k -48.244
-	delta_h 24.5182 kJ
+          K2(UO2)2(PO4)2 = 2 UO2+2 + 2 K+ + 2 PO4-3
+          log_k -48.244
+          delta_h 24.5182 kJ
 Uranocircite
-	Ba(UO2)2(PO4)2 = 2 UO2+2 + Ba+2 + 2 PO4-3
-	log_k -44.631
-	delta_h -42.2584 kJ
+          Ba(UO2)2(PO4)2 = 2 UO2+2 + Ba+2 + 2 PO4-3
+          log_k -44.631
+          delta_h -42.2584 kJ
 Pb3(AsO4)2
-	Pb3(AsO4)2 + 6 H+ = 3 Pb+2 + 2 H3AsO4
-	log_k 5.8
-	delta_h -0 kJ
+          Pb3(AsO4)2 + 6 H+ = 3 Pb+2 + 2 H3AsO4
+          log_k 5.8
+          delta_h -0 kJ
 AlAsO4:2H2O
-	AlAsO4:2H2O + 3 H+ = Al+3 + H3AsO4 + 2 H2O
-	log_k 4.8
-	delta_h -0 kJ
+          AlAsO4:2H2O + 3 H+ = Al+3 + H3AsO4 + 2 H2O
+          log_k 4.8
+          delta_h -0 kJ
 Zn3(AsO4)2:2.5H2O
-	Zn3(AsO4)2:2.5H2O + 6 H+ = 3 Zn+2 + 2 H3AsO4 + 2.5 H2O
-	log_k 13.65
-	delta_h -0 kJ
+          Zn3(AsO4)2:2.5H2O + 6 H+ = 3 Zn+2 + 2 H3AsO4 + 2.5 H2O
+          log_k 13.65
+          delta_h -0 kJ
 Cu3(AsO4)2:2H2O
-	Cu3(AsO4)2:2H2O + 6 H+ = 3 Cu+2 + 2 H3AsO4 + 2 H2O
-	log_k 6.1
-	delta_h -0 kJ
+          Cu3(AsO4)2:2H2O + 6 H+ = 3 Cu+2 + 2 H3AsO4 + 2 H2O
+          log_k 6.1
+          delta_h -0 kJ
 Ag3AsO3
-	Ag3AsO3 + 3 H+ = 3 Ag+ + H3AsO3
-	log_k 2.1573
-	delta_h -0 kJ
+          Ag3AsO3 + 3 H+ = 3 Ag+ + H3AsO3
+          log_k 2.1573
+          delta_h -0 kJ
 Ag3AsO4
-	Ag3AsO4 + 3 H+ = 3 Ag+ + H3AsO4
-	log_k -2.7867
-	delta_h -0 kJ
+          Ag3AsO4 + 3 H+ = 3 Ag+ + H3AsO4
+          log_k -2.7867
+          delta_h -0 kJ
 Ni3(AsO4)2:8H2O
-	Ni3(AsO4)2:8H2O + 6 H+ = 3 Ni+2 + 2 H3AsO4 + 8 H2O
-	log_k 15.7
-	delta_h -0 kJ
+          Ni3(AsO4)2:8H2O + 6 H+ = 3 Ni+2 + 2 H3AsO4 + 8 H2O
+          log_k 15.7
+          delta_h -0 kJ
 Co3(AsO4)2
-	Co3(AsO4)2 + 6 H+ = 3 Co+2 + 2 H3AsO4
-	log_k 13.0341
-	delta_h -0 kJ
+          Co3(AsO4)2 + 6 H+ = 3 Co+2 + 2 H3AsO4
+          log_k 13.0341
+          delta_h -0 kJ
 FeAsO4:2H2O
-	FeAsO4:2H2O + 3 H+ = Fe+3 + H3AsO4 + 2 H2O
-	log_k 0.4
-	delta_h -0 kJ
+          FeAsO4:2H2O + 3 H+ = Fe+3 + H3AsO4 + 2 H2O
+          log_k 0.4
+          delta_h -0 kJ
 Mn3(AsO4)2:8H2O
-	Mn3(AsO4)2:8H2O + 6 H+ = 3 Mn+2 + 2 H3AsO4 + 8 H2O
-	log_k 12.5
-	delta_h -0 kJ
+          Mn3(AsO4)2:8H2O + 6 H+ = 3 Mn+2 + 2 H3AsO4 + 8 H2O
+          log_k 12.5
+          delta_h -0 kJ
 Ca3(AsO4)2:4H2O
-	Ca3(AsO4)2:4H2O + 6 H+ = 3 Ca+2 + 2 H3AsO4 + 4 H2O
-	log_k 22.3
-	delta_h -0 kJ
+          Ca3(AsO4)2:4H2O + 6 H+ = 3 Ca+2 + 2 H3AsO4 + 4 H2O
+          log_k 22.3
+          delta_h -0 kJ
 Ba3(AsO4)2
-	Ba3(AsO4)2 + 6 H+ = 3 Ba+2 + 2 H3AsO4
-	log_k -8.91
-	delta_h 11.0458 kJ
+          Ba3(AsO4)2 + 6 H+ = 3 Ba+2 + 2 H3AsO4
+          log_k -8.91
+          delta_h 11.0458 kJ
 #NH4VO3
-#	NH4VO3 + 2H+ = 2VO2+ + H2O
-#	log_k	3.8
-#	delta_h	30	kJ
+#         NH4VO3 + 2H+ = 2VO2+ + H2O
+#         log_k     3.8
+#         delta_h   30        kJ
 Pb3(VO4)2
-	Pb3(VO4)2 + 8 H+ = 3 Pb+2 + 2 VO2+ + 4 H2O
-	log_k 6.14
-	delta_h -72.6342 kJ
+          Pb3(VO4)2 + 8 H+ = 3 Pb+2 + 2 VO2+ + 4 H2O
+          log_k 6.14
+          delta_h -72.6342 kJ
 Pb2V2O7
-	Pb2V2O7 + 6 H+ = 2 Pb+2 + 2 VO2+ + 3 H2O
-	log_k -1.9
-	delta_h -26.945 kJ
+          Pb2V2O7 + 6 H+ = 2 Pb+2 + 2 VO2+ + 3 H2O
+          log_k -1.9
+          delta_h -26.945 kJ
 AgVO3
-	AgVO3 + 2 H+ = Ag+ + VO2+ + H2O
-	log_k 0.77
-	delta_h -0 kJ
+          AgVO3 + 2 H+ = Ag+ + VO2+ + H2O
+          log_k 0.77
+          delta_h -0 kJ
 Ag2HVO4
-	Ag2HVO4 + 3 H+ = 2 Ag+ + VO2+ + 2 H2O
-	log_k 1.48
-	delta_h -0 kJ
+          Ag2HVO4 + 3 H+ = 2 Ag+ + VO2+ + 2 H2O
+          log_k 1.48
+          delta_h -0 kJ
 Ag3H2VO5
-	Ag3H2VO5 + 4 H+ = 3 Ag+ + VO2+ + 3 H2O
-	log_k 5.18
-	delta_h -0 kJ
+          Ag3H2VO5 + 4 H+ = 3 Ag+ + VO2+ + 3 H2O
+          log_k 5.18
+          delta_h -0 kJ
 Fe(VO3)2
-	Fe(VO3)2 + 4 H+ = Fe+2 + 2 VO2+ + 2 H2O
-	log_k -3.72
-	delta_h -61.6722 kJ
+          Fe(VO3)2 + 4 H+ = Fe+2 + 2 VO2+ + 2 H2O
+          log_k -3.72
+          delta_h -61.6722 kJ
 Mn(VO3)2
-	Mn(VO3)2 + 4 H+ = Mn+2 + 2 VO2+ + 2 H2O
-	log_k 4.9
-	delta_h -92.4664 kJ
+          Mn(VO3)2 + 4 H+ = Mn+2 + 2 VO2+ + 2 H2O
+          log_k 4.9
+          delta_h -92.4664 kJ
 Mg(VO3)2
-	Mg(VO3)2 + 4 H+ = Mg+2 + 2 VO2+ + 2 H2O
-	log_k 11.28
-	delta_h -136.649 kJ
+          Mg(VO3)2 + 4 H+ = Mg+2 + 2 VO2+ + 2 H2O
+          log_k 11.28
+          delta_h -136.649 kJ
 Mg2V2O7
-	Mg2V2O7 + 6 H+ = 2 Mg+2 + 2 VO2+ + 3 H2O
-	log_k 26.36
-	delta_h -255.224 kJ
+          Mg2V2O7 + 6 H+ = 2 Mg+2 + 2 VO2+ + 3 H2O
+          log_k 26.36
+          delta_h -255.224 kJ
 Carnotite
-	KUO2VO4 + 4 H+ = K+ + UO2+2 + VO2+ + 2 H2O
-	log_k 0.23
-	delta_h -36.4008 kJ
+          KUO2VO4 + 4 H+ = K+ + UO2+2 + VO2+ + 2 H2O
+          log_k 0.23
+          delta_h -36.4008 kJ
 Tyuyamunite
-	Ca(UO2)2(VO4)2 + 8 H+ = Ca+2 + 2 UO2+2 + 2 VO2+ + 4 H2O
-	log_k 4.08
-	delta_h -153.134 kJ
+          Ca(UO2)2(VO4)2 + 8 H+ = Ca+2 + 2 UO2+2 + 2 VO2+ + 4 H2O
+          log_k 4.08
+          delta_h -153.134 kJ
 Ca(VO3)2
-	Ca(VO3)2 + 4 H+ = Ca+2 + 2 VO2+ + 2 H2O
-	log_k 5.66
-	delta_h -84.7678 kJ
+          Ca(VO3)2 + 4 H+ = Ca+2 + 2 VO2+ + 2 H2O
+          log_k 5.66
+          delta_h -84.7678 kJ
 Ca3(VO4)2
-	Ca3(VO4)2 + 8 H+ = 3 Ca+2 + 2 VO2+ + 4 H2O
-	log_k 38.96
-	delta_h -293.466 kJ
+          Ca3(VO4)2 + 8 H+ = 3 Ca+2 + 2 VO2+ + 4 H2O
+          log_k 38.96
+          delta_h -293.466 kJ
 Ca2V2O7
-	Ca2V2O7 + 6 H+ = 2 Ca+2 + 2 VO2+ + 3 H2O
-	log_k 17.5
-	delta_h -159.494 kJ
+          Ca2V2O7 + 6 H+ = 2 Ca+2 + 2 VO2+ + 3 H2O
+          log_k 17.5
+          delta_h -159.494 kJ
 Ca3(VO4)2:4H2O
-	Ca3(VO4)2:4H2O + 8 H+ = 3 Ca+2 + 2 VO2+ + 8 H2O
-	log_k 39.86
-	delta_h -0 kJ
+          Ca3(VO4)2:4H2O + 8 H+ = 3 Ca+2 + 2 VO2+ + 8 H2O
+          log_k 39.86
+          delta_h -0 kJ
 Ca2V2O7:2H2O
-	Ca2V2O7:2H2O + 6 H+ = 2 Ca+2 + 2 VO2+ + 5 H2O
-	log_k 21.552
-	delta_h -0 kJ
+          Ca2V2O7:2H2O + 6 H+ = 2 Ca+2 + 2 VO2+ + 5 H2O
+          log_k 21.552
+          delta_h -0 kJ
 Ba3(VO4)2:4H2O
-	Ba3(VO4)2:4H2O + 8 H+ = 3 Ba+2 + 2 VO2+ + 8 H2O
-	log_k 32.94
-	delta_h -0 kJ
+          Ba3(VO4)2:4H2O + 8 H+ = 3 Ba+2 + 2 VO2+ + 8 H2O
+          log_k 32.94
+          delta_h -0 kJ
 Ba2V2O7:2H2O
-	Ba2V2O7:2H2O + 6 H+ = 2 Ba+2 + 2 VO2+ + 5 H2O
-	log_k 15.872
-	delta_h -0 kJ
+          Ba2V2O7:2H2O + 6 H+ = 2 Ba+2 + 2 VO2+ + 5 H2O
+          log_k 15.872
+          delta_h -0 kJ
 NaVO3
-	NaVO3 + 2 H+ = Na+ + VO2+ + H2O
-	log_k 3.8582
-	delta_h -30.1799 kJ
+          NaVO3 + 2 H+ = Na+ + VO2+ + H2O
+          log_k 3.8582
+          delta_h -30.1799 kJ
 Na3VO4
-	Na3VO4 + 4 H+ = 3 Na+ + VO2+ + 2 H2O
-	log_k 36.6812
-	delta_h -184.61 kJ
+          Na3VO4 + 4 H+ = 3 Na+ + VO2+ + 2 H2O
+          log_k 36.6812
+          delta_h -184.61 kJ
 Na4V2O7
-	Na4V2O7 + 6 H+ = 4 Na+ + 2 VO2+ + 3 H2O
-	log_k 37.4
-	delta_h -201.083 kJ
+          Na4V2O7 + 6 H+ = 4 Na+ + 2 VO2+ + 3 H2O
+          log_k 37.4
+          delta_h -201.083 kJ
 Halloysite
-	Al2Si2O5(OH)4 + 6 H+ = 2 Al+3 + 2 H4SiO4 + H2O
-	log_k 9.5749
-	delta_h -181.43 kJ
+          Al2Si2O5(OH)4 + 6 H+ = 2 Al+3 + 2 H4SiO4 + H2O
+          log_k 9.5749
+          delta_h -181.43 kJ
 Kaolinite
-	Al2Si2O5(OH)4 + 6 H+ = 2 Al+3 + 2 H4SiO4 + H2O
-	log_k 7.435
-	delta_h -148 kJ
+          Al2Si2O5(OH)4 + 6 H+ = 2 Al+3 + 2 H4SiO4 + H2O
+          log_k 7.435
+          delta_h -148 kJ
 Greenalite
-	Fe3Si2O5(OH)4 + 6 H+ = 3 Fe+2 + 2 H4SiO4 + H2O
-	log_k 20.81
-	delta_h -0 kJ
+          Fe3Si2O5(OH)4 + 6 H+ = 3 Fe+2 + 2 H4SiO4 + H2O
+          log_k 20.81
+          delta_h -0 kJ
 Chrysotile
-	Mg3Si2O5(OH)4 + 6 H+ = 3 Mg+2 + 2 H4SiO4 + H2O
-	log_k 32.2
-	delta_h -196 kJ
+          Mg3Si2O5(OH)4 + 6 H+ = 3 Mg+2 + 2 H4SiO4 + H2O
+          log_k 32.2
+          delta_h -196 kJ
 Sepiolite
-	Mg2Si3O7.5OH:3H2O + 4 H+ + 0.5 H2O = 2 Mg+2 + 3 H4SiO4
-	log_k 15.76
-	delta_h -114.089 kJ
+          Mg2Si3O7.5OH:3H2O + 4 H+ + 0.5 H2O = 2 Mg+2 + 3 H4SiO4
+          log_k 15.76
+          delta_h -114.089 kJ
 Sepiolite(A)
-	Mg2Si3O7.5OH:3H2O + 0.5 H2O + 4 H+ = 2 Mg+2 + 3 H4SiO4
-	log_k 18.78
-	delta_h -0 kJ
+          Mg2Si3O7.5OH:3H2O + 0.5 H2O + 4 H+ = 2 Mg+2 + 3 H4SiO4
+          log_k 18.78
+          delta_h -0 kJ
 PHASES
 O2(g)
-	O2 + 4 H+ + 4 e- = 2 H2O
-	log_k 83.0894
-	delta_h -571.66 kJ
+          O2 + 4 H+ + 4 e- = 2 H2O
+          log_k 83.0894
+          delta_h -571.66 kJ
 CH4(g)
-	CH4 + 3 H2O = CO3-2 + 8 e- + 10 H+
-	log_k -41.0452
-	delta_h 257.133 kJ
+          CH4 + 3 H2O = CO3-2 + 8 e- + 10 H+
+          log_k -41.0452
+          delta_h 257.133 kJ
 CO2(g)
-	CO2 + H2O = 2 H+ + CO3-2
-	log_k -18.147
-	delta_h 4.06 kJ
+          CO2 + H2O = 2 H+ + CO3-2
+          log_k -18.147
+          delta_h 4.06 kJ
 H2S(g)
-	H2S = H+ + HS-
-	log_k -8.01
-	delta_h -0 kJ
+          H2S = H+ + HS-
+          log_k -8.01
+          delta_h -0 kJ
 H2Se(g)
-	H2Se = HSe- + H+
-	log_k -4.96
-	delta_h -15.3 kJ
+          H2Se = HSe- + H+
+          log_k -4.96
+          delta_h -15.3 kJ
 Hg(g)
-	Hg = 0.5 Hg2+2 + e-
-	log_k -7.8733
-	delta_h 22.055 kJ
+          Hg = 0.5 Hg2+2 + e-
+          log_k -7.8733
+          delta_h 22.055 kJ
 Hg2(g)
-	Hg2 = Hg2+2 + 2 e-
-	log_k -14.9554
-	delta_h 58.07 kJ
+          Hg2 = Hg2+2 + 2 e-
+          log_k -14.9554
+          delta_h 58.07 kJ
 Hg(CH3)2(g)
-	Hg(CH3)2 + 8 H2O = Hg(OH)2 + 2 CO3-2 + 16 e- + 20 H+
-	log_k -73.7066
-	delta_h 481.99 kJ
+          Hg(CH3)2 + 8 H2O = Hg(OH)2 + 2 CO3-2 + 16 e- + 20 H+
+          log_k -73.7066
+          delta_h 481.99 kJ
 HgF(g)
-	HgF = 0.5 Hg2+2 + F-
-	log_k 32.6756
-	delta_h -254.844 kJ
+          HgF = 0.5 Hg2+2 + F-
+          log_k 32.6756
+          delta_h -254.844 kJ
 HgF2(g)
-	HgF2 + 2 H2O = Hg(OH)2 + 2 F- + 2 H+
-	log_k 12.5652
-	delta_h -165.186 kJ
+          HgF2 + 2 H2O = Hg(OH)2 + 2 F- + 2 H+
+          log_k 12.5652
+          delta_h -165.186 kJ
 HgCl(g)
-	HgCl = 0.5 Hg2+2 + Cl-
-	log_k 19.4966
-	delta_h -162.095 kJ
+          HgCl = 0.5 Hg2+2 + Cl-
+          log_k 19.4966
+          delta_h -162.095 kJ
 HgBr(g)
-	HgBr = 0.5 Hg2+2 + Br-
-	log_k 16.7566
-	delta_h -142.157 kJ
+          HgBr = 0.5 Hg2+2 + Br-
+          log_k 16.7566
+          delta_h -142.157 kJ
 HgBr2(g)
-	HgBr2 + 2 H2O = Hg(OH)2 + 2 Br- + 2 H+
-	log_k -18.3881
-	delta_h 54.494 kJ
+          HgBr2 + 2 H2O = Hg(OH)2 + 2 Br- + 2 H+
+          log_k -18.3881
+          delta_h 54.494 kJ
 HgI(g)
-	HgI = 0.5 Hg2+2 + I-
-	log_k 11.3322
-	delta_h -106.815 kJ
+          HgI = 0.5 Hg2+2 + I-
+          log_k 11.3322
+          delta_h -106.815 kJ
 HgI2(g)
-	HgI2 + 2 H2O = Hg(OH)2 + 2 I- + 2 H+
-	log_k -27.2259
-	delta_h 114.429 kJ
+          HgI2 + 2 H2O = Hg(OH)2 + 2 I- + 2 H+
+          log_k -27.2259
+          delta_h 114.429 kJ
 SURFACE_MASTER_SPECIES
         Hfo_s Hfo_sOH
         Hfo_w Hfo_wOH
@@ -12676,537 +12676,537 @@ Hfo_wOH = Hfo_wOH
 Hfo_sOH = Hfo_sOH
         log_k 0
 Hfo_sOH + H+ = Hfo_sOH2+
-	log_k 7.29
-	delta_h 0 kJ
-		#                  Id:	8113302
-		#        log K source:	
-		#      Delta H source:	
-		#T and ionic strength:	
+          log_k 7.29
+          delta_h 0 kJ
+                    #                  Id:        8113302
+                    #        log K source:        
+                    #      Delta H source:        
+                    #T and ionic strength:        
 Hfo_sOH = Hfo_sO- + H+
-	log_k -8.93
-	delta_h 0 kJ
-		#                  Id:	8113301
-		#        log K source:	
-		#      Delta H source:	
-		#T and ionic strength:	
+          log_k -8.93
+          delta_h 0 kJ
+                    #                  Id:        8113301
+                    #        log K source:        
+                    #      Delta H source:        
+                    #T and ionic strength:        
 Hfo_wOH + H+ = Hfo_wOH2+
-	log_k 7.29
-	delta_h 0 kJ
-		#                  Id:	8123302
-		#        log K source:	
-		#      Delta H source:	
-		#T and ionic strength:	
+          log_k 7.29
+          delta_h 0 kJ
+                    #                  Id:        8123302
+                    #        log K source:        
+                    #      Delta H source:        
+                    #T and ionic strength:        
 Hfo_wOH = Hfo_wO- + H+
-	log_k -8.93
-	delta_h 0 kJ
-		#                  Id:	8123301
-		#        log K source:	
-		#      Delta H source:	
-		#T and ionic strength:	
+          log_k -8.93
+          delta_h 0 kJ
+                    #                  Id:        8123301
+                    #        log K source:        
+                    #      Delta H source:        
+                    #T and ionic strength:        
 Hfo_sOH + Ba+2 = Hfo_sOHBa+2
-	log_k 5.46
-	delta_h 0 kJ
-		#                  Id:	8111000
-		#        log K source:	
-		#      Delta H source:	
-		#T and ionic strength:	
+          log_k 5.46
+          delta_h 0 kJ
+                    #                  Id:        8111000
+                    #        log K source:        
+                    #      Delta H source:        
+                    #T and ionic strength:        
 Hfo_wOH + Ba+2 = Hfo_wOBa+ + H+
-	log_k -7.2
-	delta_h 0 kJ
-		#                  Id:	8121000
-		#        log K source:	
-		#      Delta H source:	
-		#T and ionic strength:	
+          log_k -7.2
+          delta_h 0 kJ
+                    #                  Id:        8121000
+                    #        log K source:        
+                    #      Delta H source:        
+                    #T and ionic strength:        
 Hfo_sOH + Ca+2 = Hfo_sOHCa+2
-	log_k 4.97
-	delta_h 0 kJ
-		#                  Id:	8111500
-		#        log K source:	
-		#      Delta H source:	
-		#T and ionic strength:	
+          log_k 4.97
+          delta_h 0 kJ
+                    #                  Id:        8111500
+                    #        log K source:        
+                    #      Delta H source:        
+                    #T and ionic strength:        
 Hfo_wOH + Ca+2 = Hfo_wOCa+ + H+
-	log_k -5.85
-	delta_h 0 kJ
-		#                  Id:	8121500
-		#        log K source:	
-		#      Delta H source:	
-		#T and ionic strength:	
+          log_k -5.85
+          delta_h 0 kJ
+                    #                  Id:        8121500
+                    #        log K source:        
+                    #      Delta H source:        
+                    #T and ionic strength:        
 Hfo_wOH + Mg+2 = Hfo_wOMg+ + H+
-	log_k -4.6
-	delta_h 0 kJ
-		#                  Id:	8124600
-		#        log K source:	
-		#      Delta H source:	
-		#T and ionic strength:	
+          log_k -4.6
+          delta_h 0 kJ
+                    #                  Id:        8124600
+                    #        log K source:        
+                    #      Delta H source:        
+                    #T and ionic strength:        
 Hfo_sOH + Ag+ = Hfo_sOAg + H+
-	log_k -1.72
-	delta_h 0 kJ
-		#                  Id:	8110200
-		#        log K source:	
-		#      Delta H source:	
-		#T and ionic strength:	
+          log_k -1.72
+          delta_h 0 kJ
+                    #                  Id:        8110200
+                    #        log K source:        
+                    #      Delta H source:        
+                    #T and ionic strength:        
 Hfo_wOH + Ag+ = Hfo_wOAg + H+
-	log_k -5.3
-	delta_h 0 kJ
-		#                  Id:	8120200
-		#        log K source:	
-		#      Delta H source:	
-		#T and ionic strength:	
+          log_k -5.3
+          delta_h 0 kJ
+                    #                  Id:        8120200
+                    #        log K source:        
+                    #      Delta H source:        
+                    #T and ionic strength:        
 Hfo_sOH + Ni+2 = Hfo_sONi+ + H+
-	log_k 0.37
-	delta_h 0 kJ
-		#                  Id:	8115400
-		#        log K source:	
-		#      Delta H source:	
-		#T and ionic strength:	
+          log_k 0.37
+          delta_h 0 kJ
+                    #                  Id:        8115400
+                    #        log K source:        
+                    #      Delta H source:        
+                    #T and ionic strength:        
 Hfo_wOH + Ni+2 = Hfo_wONi+ + H+
-	log_k -2.5
-	delta_h 0 kJ
-		#                  Id:	8125400
-		#        log K source:	
-		#      Delta H source:	
-		#T and ionic strength:	
+          log_k -2.5
+          delta_h 0 kJ
+                    #                  Id:        8125400
+                    #        log K source:        
+                    #      Delta H source:        
+                    #T and ionic strength:        
 Hfo_sOH + Cd+2 = Hfo_sOCd+ + H+
-	log_k 0.47
-	delta_h 0 kJ
-		#                  Id:	8111600
-		#        log K source:	
-		#      Delta H source:	
-		#T and ionic strength:	
+          log_k 0.47
+          delta_h 0 kJ
+                    #                  Id:        8111600
+                    #        log K source:        
+                    #      Delta H source:        
+                    #T and ionic strength:        
 Hfo_wOH + Cd+2 = Hfo_wOCd+ + H+
-	log_k -2.9
-	delta_h 0 kJ
-		#                  Id:	8121600
-		#        log K source:	
-		#      Delta H source:	
-		#T and ionic strength:	
+          log_k -2.9
+          delta_h 0 kJ
+                    #                  Id:        8121600
+                    #        log K source:        
+                    #      Delta H source:        
+                    #T and ionic strength:        
 Hfo_sOH + Co+2 = Hfo_sOCo+ + H+
-	log_k -0.46
-	delta_h 0 kJ
-		#                  Id:	8112000
-		#        log K source:	
-		#      Delta H source:	
-		#T and ionic strength:	
+          log_k -0.46
+          delta_h 0 kJ
+                    #                  Id:        8112000
+                    #        log K source:        
+                    #      Delta H source:        
+                    #T and ionic strength:        
 Hfo_wOH + Co+2 = Hfo_wOCo+ + H+
-	log_k -3.01
-	delta_h 0 kJ
-		#                  Id:	8122000
-		#        log K source:	
-		#      Delta H source:	
-		#T and ionic strength:	
+          log_k -3.01
+          delta_h 0 kJ
+                    #                  Id:        8122000
+                    #        log K source:        
+                    #      Delta H source:        
+                    #T and ionic strength:        
 Hfo_sOH + Zn+2 = Hfo_sOZn+ + H+
-	log_k 0.99
-	delta_h 0 kJ
-		#                  Id:	8119500
-		#        log K source:	
-		#      Delta H source:	
-		#T and ionic strength:	
+          log_k 0.99
+          delta_h 0 kJ
+                    #                  Id:        8119500
+                    #        log K source:        
+                    #      Delta H source:        
+                    #T and ionic strength:        
 Hfo_wOH + Zn+2 = Hfo_wOZn+ + H+
-	log_k -1.99
-	delta_h 0 kJ
-		#                  Id:	8129500
-		#        log K source:	
-		#      Delta H source:	
-		#T and ionic strength:	
+          log_k -1.99
+          delta_h 0 kJ
+                    #                  Id:        8129500
+                    #        log K source:        
+                    #      Delta H source:        
+                    #T and ionic strength:        
 Hfo_sOH + Cu+2 = Hfo_sOCu+ + H+
-	log_k 2.89
-	delta_h 0 kJ
-		#                  Id:	8112310
-		#        log K source:	
-		#      Delta H source:	
-		#T and ionic strength:	
+          log_k 2.89
+          delta_h 0 kJ
+                    #                  Id:        8112310
+                    #        log K source:        
+                    #      Delta H source:        
+                    #T and ionic strength:        
 Hfo_wOH + Cu+2 = Hfo_wOCu+ + H+
-	log_k 0.6
-	delta_h 0 kJ
-		#                  Id:	8123100
-		#        log K source:	
-		#      Delta H source:	
-		#T and ionic strength:	
+          log_k 0.6
+          delta_h 0 kJ
+                    #                  Id:        8123100
+                    #        log K source:        
+                    #      Delta H source:        
+                    #T and ionic strength:        
 Hfo_sOH + Pb+2 = Hfo_sOPb+ + H+
-	log_k 4.65
-	delta_h 0 kJ
-		#                  Id:	8116000
-		#        log K source:	
-		#      Delta H source:	
-		#T and ionic strength:	
+          log_k 4.65
+          delta_h 0 kJ
+                    #                  Id:        8116000
+                    #        log K source:        
+                    #      Delta H source:        
+                    #T and ionic strength:        
 Hfo_wOH + Pb+2 = Hfo_wOPb+ + H+
-	log_k 0.3
-	delta_h 0 kJ
-		#                  Id:	8126000
-		#        log K source:	
-		#      Delta H source:	
-		#T and ionic strength:	
+          log_k 0.3
+          delta_h 0 kJ
+                    #                  Id:        8126000
+                    #        log K source:        
+                    #      Delta H source:        
+                    #T and ionic strength:        
 Hfo_sOH + Be+2 = Hfo_sOBe+ + H+
-	log_k 5.7
-	delta_h 0 kJ
-		#                  Id:	8111100
-		#        log K source:	
-		#      Delta H source:	
-		#T and ionic strength:	
+          log_k 5.7
+          delta_h 0 kJ
+                    #                  Id:        8111100
+                    #        log K source:        
+                    #      Delta H source:        
+                    #T and ionic strength:        
 Hfo_wOH + Be+2 = Hfo_wOBe+ + H+
-	log_k 3.3
-	delta_h 0 kJ
-		#                  Id:	8121100
-		#        log K source:	
-		#      Delta H source:	
-		#T and ionic strength:	
+          log_k 3.3
+          delta_h 0 kJ
+                    #                  Id:        8121100
+                    #        log K source:        
+                    #      Delta H source:        
+                    #T and ionic strength:        
 Hfo_sOH + Hg(OH)2 + H+ = Hfo_sOHg+ + 2 H2O
-	log_k 13.95
-	delta_h 0 kJ
-		#                  Id:	8113610
-		#        log K source:	
-		#      Delta H source:	
-		#T and ionic strength:	
+          log_k 13.95
+          delta_h 0 kJ
+                    #                  Id:        8113610
+                    #        log K source:        
+                    #      Delta H source:        
+                    #T and ionic strength:        
 Hfo_wOH + Hg(OH)2 + H+ = Hfo_wOHg+ + 2 H2O
-	log_k 12.64
-	delta_h 0 kJ
-		#                  Id:	8123610
-		#        log K source:	
-		#      Delta H source:	
-		#T and ionic strength:	
+          log_k 12.64
+          delta_h 0 kJ
+                    #                  Id:        8123610
+                    #        log K source:        
+                    #      Delta H source:        
+                    #T and ionic strength:        
 Hfo_sOH + Sn(OH)2 + H+ = Hfo_sOSn+ + 2 H2O
-	log_k 15.1
-	delta_h 0 kJ
-		#                  Id:	8117900
-		#        log K source:	
-		#      Delta H source:	
-		#T and ionic strength:	
+          log_k 15.1
+          delta_h 0 kJ
+                    #                  Id:        8117900
+                    #        log K source:        
+                    #      Delta H source:        
+                    #T and ionic strength:        
 Hfo_wOH + Sn(OH)2 + H+ = Hfo_wOSn+ + 2 H2O
-	log_k 13
-	delta_h 0 kJ
-		#                  Id:	8127900
-		#        log K source:	
-		#      Delta H source:	
-		#T and ionic strength:	
+          log_k 13
+          delta_h 0 kJ
+                    #                  Id:        8127900
+                    #        log K source:        
+                    #      Delta H source:        
+                    #T and ionic strength:        
 Hfo_sOH + Cr(OH)2+ = Hfo_sOCrOH+ + H2O
-	log_k 11.63
-	delta_h 0 kJ
-		#                  Id:	8112110
-		#        log K source:	
-		#      Delta H source:	
-		#T and ionic strength:	
+          log_k 11.63
+          delta_h 0 kJ
+                    #                  Id:        8112110
+                    #        log K source:        
+                    #      Delta H source:        
+                    #T and ionic strength:        
 Hfo_sOH + H3AsO3 = Hfo_sH2AsO3 + H2O
-	log_k 5.41
-	delta_h 0 kJ
-		#                  Id:	8110600
-		#        log K source:	
-		#      Delta H source:	
-		#T and ionic strength:	
+          log_k 5.41
+          delta_h 0 kJ
+                    #                  Id:        8110600
+                    #        log K source:        
+                    #      Delta H source:        
+                    #T and ionic strength:        
 Hfo_wOH + H3AsO3 = Hfo_wH2AsO3 + H2O
-	log_k 5.41
-	delta_h 0 kJ
-		#                  Id:	8120600
-		#        log K source:	
-		#      Delta H source:	
-		#T and ionic strength:	
+          log_k 5.41
+          delta_h 0 kJ
+                    #                  Id:        8120600
+                    #        log K source:        
+                    #      Delta H source:        
+                    #T and ionic strength:        
 Hfo_sOH + H3BO3 = Hfo_sH2BO3 + H2O
-	log_k 0.62
-	delta_h 0 kJ
-		#                  Id:	8110900
-		#        log K source:	
-		#      Delta H source:	
-		#T and ionic strength:	
+          log_k 0.62
+          delta_h 0 kJ
+                    #                  Id:        8110900
+                    #        log K source:        
+                    #      Delta H source:        
+                    #T and ionic strength:        
 Hfo_wOH + H3BO3 = Hfo_wH2BO3 + H2O
-	log_k 0.62
-	delta_h 0 kJ
-		#                  Id:	8120900
-		#        log K source:	
-		#      Delta H source:	
-		#T and ionic strength:	
+          log_k 0.62
+          delta_h 0 kJ
+                    #                  Id:        8120900
+                    #        log K source:        
+                    #      Delta H source:        
+                    #T and ionic strength:        
 Hfo_sOH + PO4-3 + 3 H+ = Hfo_sH2PO4 + H2O
-	log_k 31.29
-	delta_h 0 kJ
-		#                  Id:	8115800
-		#        log K source:	
-		#      Delta H source:	
-		#T and ionic strength:	
+          log_k 31.29
+          delta_h 0 kJ
+                    #                  Id:        8115800
+                    #        log K source:        
+                    #      Delta H source:        
+                    #T and ionic strength:        
 Hfo_wOH + PO4-3 + 3 H+ = Hfo_wH2PO4 + H2O
-	log_k 31.29
-	delta_h 0 kJ
-		#                  Id:	8125800
-		#        log K source:	
-		#      Delta H source:	
-		#T and ionic strength:	
+          log_k 31.29
+          delta_h 0 kJ
+                    #                  Id:        8125800
+                    #        log K source:        
+                    #      Delta H source:        
+                    #T and ionic strength:        
 Hfo_sOH + PO4-3 + 2 H+ = Hfo_sHPO4- + H2O
-	log_k 25.39
-	delta_h 0 kJ
-		#                  Id:	8115801
-		#        log K source:	
-		#      Delta H source:	
-		#T and ionic strength:	
+          log_k 25.39
+          delta_h 0 kJ
+                    #                  Id:        8115801
+                    #        log K source:        
+                    #      Delta H source:        
+                    #T and ionic strength:        
 Hfo_wOH + PO4-3 + 2 H+ = Hfo_wHPO4- + H2O
-	log_k 25.39
-	delta_h 0 kJ
-		#                  Id:	8125801
-		#        log K source:	
-		#      Delta H source:	
-		#T and ionic strength:	
+          log_k 25.39
+          delta_h 0 kJ
+                    #                  Id:        8125801
+                    #        log K source:        
+                    #      Delta H source:        
+                    #T and ionic strength:        
 Hfo_sOH + PO4-3 + H+ = Hfo_sPO4-2 + H2O
-	log_k 17.72
-	delta_h 0 kJ
-		#                  Id:	8115802
-		#        log K source:	
-		#      Delta H source:	
-		#T and ionic strength:	
+          log_k 17.72
+          delta_h 0 kJ
+                    #                  Id:        8115802
+                    #        log K source:        
+                    #      Delta H source:        
+                    #T and ionic strength:        
 Hfo_wOH + PO4-3 + H+ = Hfo_wPO4-2 + H2O
-	log_k 17.72
-	delta_h 0 kJ
-		#                  Id:	8125802
-		#        log K source:	
-		#      Delta H source:	
-		#T and ionic strength:	
+          log_k 17.72
+          delta_h 0 kJ
+                    #                  Id:        8125802
+                    #        log K source:        
+                    #      Delta H source:        
+                    #T and ionic strength:        
 Hfo_sOH + H3AsO4 = Hfo_sH2AsO4 + H2O
-	log_k 8.61
-	delta_h 0 kJ
-		#                  Id:	8110610
-		#        log K source:	
-		#      Delta H source:	
-		#T and ionic strength:	
+          log_k 8.61
+          delta_h 0 kJ
+                    #                  Id:        8110610
+                    #        log K source:        
+                    #      Delta H source:        
+                    #T and ionic strength:        
 Hfo_wOH + H3AsO4 = Hfo_wH2AsO4 + H2O
-	log_k 8.61
-	delta_h 0 kJ
-		#                  Id:	8120610
-		#        log K source:	
-		#      Delta H source:	
-		#T and ionic strength:	
+          log_k 8.61
+          delta_h 0 kJ
+                    #                  Id:        8120610
+                    #        log K source:        
+                    #      Delta H source:        
+                    #T and ionic strength:        
 Hfo_sOH + H3AsO4 = Hfo_sHAsO4- + H2O + H+
-	log_k 2.81
-	delta_h 0 kJ
-		#                  Id:	8110611
-		#        log K source:	
-		#      Delta H source:	
-		#T and ionic strength:	
+          log_k 2.81
+          delta_h 0 kJ
+                    #                  Id:        8110611
+                    #        log K source:        
+                    #      Delta H source:        
+                    #T and ionic strength:        
 Hfo_wOH + H3AsO4 = Hfo_wHAsO4- + H2O + H+
-	log_k 2.81
-	delta_h 0 kJ
-		#                  Id:	8120611
-		#        log K source:	
-		#      Delta H source:	
-		#T and ionic strength:	
+          log_k 2.81
+          delta_h 0 kJ
+                    #                  Id:        8120611
+                    #        log K source:        
+                    #      Delta H source:        
+                    #T and ionic strength:        
 Hfo_sOH + H3AsO4 = Hfo_sOHAsO4-3 + 3 H+
-	log_k -10.12
-	delta_h 0 kJ
-		#                  Id:	8110613
-		#        log K source:	
-		#      Delta H source:	
-		#T and ionic strength:	
+          log_k -10.12
+          delta_h 0 kJ
+                    #                  Id:        8110613
+                    #        log K source:        
+                    #      Delta H source:        
+                    #T and ionic strength:        
 Hfo_wOH + H3AsO4 = Hfo_wOHAsO4-3 + 3 H+
-	log_k -10.12
-	delta_h 0 kJ
-		#                  Id:	8120613
-		#        log K source:	
-		#      Delta H source:	
-		#T and ionic strength:	
+          log_k -10.12
+          delta_h 0 kJ
+                    #                  Id:        8120613
+                    #        log K source:        
+                    #      Delta H source:        
+                    #T and ionic strength:        
 Hfo_sOH + VO2+ + 2 H2O = Hfo_sOHVO4-3 + 4 H+
-	log_k -16.63
-	delta_h 0 kJ
-		#                  Id:	8119031
-		#        log K source:	
-		#      Delta H source:	
-		#T and ionic strength:	
+          log_k -16.63
+          delta_h 0 kJ
+                    #                  Id:        8119031
+                    #        log K source:        
+                    #      Delta H source:        
+                    #T and ionic strength:        
 Hfo_wOH + VO2+ + 2 H2O = Hfo_wOHVO4-3 + 4 H+
-	log_k -16.63
-	delta_h 0 kJ
-		#                  Id:	8129031
-		#        log K source:	
-		#      Delta H source:	
-		#T and ionic strength:	
+          log_k -16.63
+          delta_h 0 kJ
+                    #                  Id:        8129031
+                    #        log K source:        
+                    #      Delta H source:        
+                    #T and ionic strength:        
 Hfo_sOH + SO4-2 + H+ = Hfo_sSO4- + H2O
-	log_k 7.78
-	delta_h 0 kJ
-		#                  Id:	8117320
-		#        log K source:	
-		#      Delta H source:	
-		#T and ionic strength:	
+          log_k 7.78
+          delta_h 0 kJ
+                    #                  Id:        8117320
+                    #        log K source:        
+                    #      Delta H source:        
+                    #T and ionic strength:        
 Hfo_wOH + SO4-2 + H+ = Hfo_wSO4- + H2O
-	log_k 7.78
-	delta_h 0 kJ
-		#                  Id:	8127320
-		#        log K source:	
-		#      Delta H source:	
-		#T and ionic strength:	
+          log_k 7.78
+          delta_h 0 kJ
+                    #                  Id:        8127320
+                    #        log K source:        
+                    #      Delta H source:        
+                    #T and ionic strength:        
 Hfo_sOH + SO4-2 = Hfo_sOHSO4-2
-	log_k 0.79
-	delta_h 0 kJ
-		#                  Id:	8117321
-		#        log K source:	
-		#      Delta H source:	
-		#T and ionic strength:	
+          log_k 0.79
+          delta_h 0 kJ
+                    #                  Id:        8117321
+                    #        log K source:        
+                    #      Delta H source:        
+                    #T and ionic strength:        
 Hfo_wOH + SO4-2 = Hfo_wOHSO4-2
-	log_k 0.79
-	delta_h 0 kJ
-		#                  Id:	8127321
-		#        log K source:	
-		#      Delta H source:	
-		#T and ionic strength:	
+          log_k 0.79
+          delta_h 0 kJ
+                    #                  Id:        8127321
+                    #        log K source:        
+                    #      Delta H source:        
+                    #T and ionic strength:        
 Hfo_sOH + HSeO3- = Hfo_sSeO3- + H2O
-	log_k 4.29
-	delta_h 0 kJ
-		#                  Id:	8117610
-		#        log K source:	
-		#      Delta H source:	
-		#T and ionic strength:	
+          log_k 4.29
+          delta_h 0 kJ
+                    #                  Id:        8117610
+                    #        log K source:        
+                    #      Delta H source:        
+                    #T and ionic strength:        
 Hfo_wOH + HSeO3- = Hfo_wSeO3- + H2O
-	log_k 4.29
-	delta_h 0 kJ
-		#                  Id:	8127610
-		#        log K source:	
-		#      Delta H source:	
-		#T and ionic strength:	
+          log_k 4.29
+          delta_h 0 kJ
+                    #                  Id:        8127610
+                    #        log K source:        
+                    #      Delta H source:        
+                    #T and ionic strength:        
 Hfo_sOH + HSeO3- = Hfo_sOHSeO3-2 + H+
-	log_k -3.23
-	delta_h 0 kJ
-		#                  Id:	8117611
-		#        log K source:	
-		#      Delta H source:	
-		#T and ionic strength:	
+          log_k -3.23
+          delta_h 0 kJ
+                    #                  Id:        8117611
+                    #        log K source:        
+                    #      Delta H source:        
+                    #T and ionic strength:        
 Hfo_wOH + HSeO3- = Hfo_wOHSeO3-2 + H+
-	log_k -3.23
-	delta_h 0 kJ
-		#                  Id:	8127611
-		#        log K source:	
-		#      Delta H source:	
-		#T and ionic strength:	
+          log_k -3.23
+          delta_h 0 kJ
+                    #                  Id:        8127611
+                    #        log K source:        
+                    #      Delta H source:        
+                    #T and ionic strength:        
 Hfo_sOH + SeO4-2 + H+ = Hfo_sSeO4- + H2O
-	log_k 7.73
-	delta_h 0 kJ
-		#                  Id:	8117620
-		#        log K source:	
-		#      Delta H source:	
-		#T and ionic strength:	
+          log_k 7.73
+          delta_h 0 kJ
+                    #                  Id:        8117620
+                    #        log K source:        
+                    #      Delta H source:        
+                    #T and ionic strength:        
 Hfo_wOH + SeO4-2 + H+ = Hfo_wSeO4- + H2O
-	log_k 7.73
-	delta_h 0 kJ
-		#                  Id:	8127620
-		#        log K source:	
-		#      Delta H source:	
-		#T and ionic strength:	
+          log_k 7.73
+          delta_h 0 kJ
+                    #                  Id:        8127620
+                    #        log K source:        
+                    #      Delta H source:        
+                    #T and ionic strength:        
 Hfo_sOH + SeO4-2 = Hfo_sOHSeO4-2
-	log_k 0.8
-	delta_h 0 kJ
-		#                  Id:	8117621
-		#        log K source:	
-		#      Delta H source:	
-		#T and ionic strength:	
+          log_k 0.8
+          delta_h 0 kJ
+                    #                  Id:        8117621
+                    #        log K source:        
+                    #      Delta H source:        
+                    #T and ionic strength:        
 Hfo_wOH + SeO4-2 = Hfo_wOHSeO4-2
-	log_k 0.8
-	delta_h 0 kJ
-		#                  Id:	8127621
-		#        log K source:	
-		#      Delta H source:	
-		#T and ionic strength:	
+          log_k 0.8
+          delta_h 0 kJ
+                    #                  Id:        8127621
+                    #        log K source:        
+                    #      Delta H source:        
+                    #T and ionic strength:        
 Hfo_sOH + CrO4-2 + H+ = Hfo_sCrO4- + H2O
-	log_k 10.85
-	delta_h 0 kJ
-		#                  Id:	8112120
-		#        log K source:	
-		#      Delta H source:	
-		#T and ionic strength:	
+          log_k 10.85
+          delta_h 0 kJ
+                    #                  Id:        8112120
+                    #        log K source:        
+                    #      Delta H source:        
+                    #T and ionic strength:        
 Hfo_wOH + CrO4-2 + H+ = Hfo_wCrO4- + H2O
-	log_k 10.85
-	delta_h 0 kJ
-		#                  Id:	8122120
-		#        log K source:	
-		#      Delta H source:	
-		#T and ionic strength:	
+          log_k 10.85
+          delta_h 0 kJ
+                    #                  Id:        8122120
+                    #        log K source:        
+                    #      Delta H source:        
+                    #T and ionic strength:        
 Hfo_sOH + CrO4-2 = Hfo_sOHCrO4-2
-	log_k 3.9
-	delta_h 0 kJ
-		#                  Id:	8112121
-		#        log K source:	
-		#      Delta H source:	
-		#T and ionic strength:	
+          log_k 3.9
+          delta_h 0 kJ
+                    #                  Id:        8112121
+                    #        log K source:        
+                    #      Delta H source:        
+                    #T and ionic strength:        
 Hfo_wOH + CrO4-2 = Hfo_wOHCrO4-2
-	log_k 3.9
-	delta_h 0 kJ
-		#                  Id:	8122121
-		#        log K source:	
-		#      Delta H source:	
-		#T and ionic strength:	
+          log_k 3.9
+          delta_h 0 kJ
+                    #                  Id:        8122121
+                    #        log K source:        
+                    #      Delta H source:        
+                    #T and ionic strength:        
 Hfo_sOH + MoO4-2 + H+ = Hfo_sMoO4- + H2O
-	log_k 9.5
-	delta_h 0 kJ
-		#                  Id:	8114800
-		#        log K source:	
-		#      Delta H source:	
-		#T and ionic strength:	
+          log_k 9.5
+          delta_h 0 kJ
+                    #                  Id:        8114800
+                    #        log K source:        
+                    #      Delta H source:        
+                    #T and ionic strength:        
 Hfo_wOH + MoO4-2 + H+ = Hfo_wMoO4- + H2O
-	log_k 9.5
-	delta_h 0 kJ
-		#                  Id:	8124800
-		#        log K source:	
-		#      Delta H source:	
-		#T and ionic strength:	
+          log_k 9.5
+          delta_h 0 kJ
+                    #                  Id:        8124800
+                    #        log K source:        
+                    #      Delta H source:        
+                    #T and ionic strength:        
 Hfo_sOH + MoO4-2 = Hfo_sOHMoO4-2
-	log_k 2.4
-	delta_h 0 kJ
-		#                  Id:	8114801
-		#        log K source:	
-		#      Delta H source:	
-		#T and ionic strength:	
+          log_k 2.4
+          delta_h 0 kJ
+                    #                  Id:        8114801
+                    #        log K source:        
+                    #      Delta H source:        
+                    #T and ionic strength:        
 Hfo_wOH + MoO4-2 = Hfo_wOHMoO4-2
-	log_k 2.4
-	delta_h 0 kJ
-		#                  Id:	8124801
-		#        log K source:	
-		#      Delta H source:	
-		#T and ionic strength:	
+          log_k 2.4
+          delta_h 0 kJ
+                    #                  Id:        8124801
+                    #        log K source:        
+                    #      Delta H source:        
+                    #T and ionic strength:        
 Hfo_sOH + Sb(OH)6- + H+ = Hfo_sSbO(OH)4 + 2 H2O
-	log_k 8.4
-	delta_h 0 kJ
-		#                  Id:	8117410
-		#        log K source:	
-		#      Delta H source:	
-		#T and ionic strength:	
+          log_k 8.4
+          delta_h 0 kJ
+                    #                  Id:        8117410
+                    #        log K source:        
+                    #      Delta H source:        
+                    #T and ionic strength:        
 Hfo_wOH + Sb(OH)6- + H+ = Hfo_wSbO(OH)4 + 2 H2O
-	log_k 8.4
-	delta_h 0 kJ
-		#                  Id:	8127410
-		#        log K source:	
-		#      Delta H source:	
-		#T and ionic strength:	
+          log_k 8.4
+          delta_h 0 kJ
+                    #                  Id:        8127410
+                    #        log K source:        
+                    #      Delta H source:        
+                    #T and ionic strength:        
 Hfo_sOH + Sb(OH)6- = Hfo_sOHSbO(OH)4- + H2O
-	log_k 1.3
-	delta_h 0 kJ
-		#                  Id:	8117411
-		#        log K source:	
-		#      Delta H source:	
-		#T and ionic strength:	
+          log_k 1.3
+          delta_h 0 kJ
+                    #                  Id:        8117411
+                    #        log K source:        
+                    #      Delta H source:        
+                    #T and ionic strength:        
 Hfo_wOH + Sb(OH)6- = Hfo_wOHSbO(OH)4- + H2O
-	log_k 1.3
-	delta_h 0 kJ
-		#                  Id:	8127411
-		#        log K source:	
-		#      Delta H source:	
-		#T and ionic strength:	
+          log_k 1.3
+          delta_h 0 kJ
+                    #                  Id:        8127411
+                    #        log K source:        
+                    #      Delta H source:        
+                    #T and ionic strength:        
 Hfo_sOH + Cyanide- + H+ = Hfo_sCyanide + H2O
-	log_k 13
-	delta_h 0 kJ
-		#                  Id:	8111430
-		#        log K source:	
-		#      Delta H source:	
-		#T and ionic strength:	
+          log_k 13
+          delta_h 0 kJ
+                    #                  Id:        8111430
+                    #        log K source:        
+                    #      Delta H source:        
+                    #T and ionic strength:        
 Hfo_wOH + Cyanide- + H+ = Hfo_wCyanide + H2O
-	log_k 13
-	delta_h 0 kJ
-		#                  Id:	8121430
-		#        log K source:	
-		#      Delta H source:	
-		#T and ionic strength:	
+          log_k 13
+          delta_h 0 kJ
+                    #                  Id:        8121430
+                    #        log K source:        
+                    #      Delta H source:        
+                    #T and ionic strength:        
 Hfo_sOH + Cyanide- = Hfo_sOHCyanide-
-	log_k 5.7
-	delta_h 0 kJ
-		#                  Id:	8111431
-		#        log K source:	
-		#      Delta H source:	
-		#T and ionic strength:	
+          log_k 5.7
+          delta_h 0 kJ
+                    #                  Id:        8111431
+                    #        log K source:        
+                    #      Delta H source:        
+                    #T and ionic strength:        
 Hfo_wOH + Cyanide- = Hfo_wOHCyanide-
-	log_k 5.7
-	delta_h 0 kJ
-		#                  Id:	8121431
-		#        log K source:	
-		#      Delta H source:	
-		#T and ionic strength:	
+          log_k 5.7
+          delta_h 0 kJ
+                    #                  Id:        8121431
+                    #        log K source:        
+                    #      Delta H source:        
+                    #T and ionic strength:        
 END
 
 
diff --git a/phreeqc.dat b/phreeqc.dat
index d89cef0d..f2b7697b 100644
--- a/phreeqc.dat
+++ b/phreeqc.dat
@@ -80,7 +80,7 @@ H+ = H+
 # If a_v_dif <> 0, Dw(TK) *= (viscos_0_tc / viscos)^a_v_dif in TRANSPORT.
 e- = e-
 H2O = H2O
-	-dw 2.299e-9 -254
+	-dw 2.299e-9 -249 # Holz et al., Phys. Chem. Chem. Phys., 2000, 2, 4740.
 # H2O + 0.01e- = H2O-0.01; -log_k -9 # aids convergence
 Li+ = Li+
 	-gamma 6 0 # The apparent volume parameters are defined in ref. 1 & 2
@@ -111,9 +111,9 @@ Ca+2 = Ca+2
 	-dw 0.792e-9 34 5.411 0 1.046
 Sr+2 = Sr+2
 	-gamma 5.26 0.121
-	-Vm -1.57e-2 -10.15 10.18 -2.36 0.86 5.26 0.859 -27 -4.1e-3 1.97
-	-viscosity 0.472 -0.252 5.51e-3 3.67e-3 0 1.876
-	-dw 0.794e-9 149 0.805 1.961 1e-9 0.7876
+	-Vm -5.6e-2 -10.15 9.90 -2.36 0.807 5.26 2.72 -82.7 -1.37e-2 0.956
+	-viscosity 0.493 -0.255 2.3e-3 4.2e-3 -3.8e-3 1.762
+	-dw 0.794e-9 18 0.681 2.069 0.965 0.271
 Ba+2 = Ba+2
 	-gamma 5 0
 	-gamma 4 0.153 # Barite solubility
@@ -159,7 +159,7 @@ NO3- = NO3-
 # AmmH+ = AmmH+
 #	-gamma 2.5 0
 #	-Vm 5.35 2.345 3.72 -2.88 1.55 2.5 -4.54 217 2.344e-2 0.569
-#	-viscosity 9.9e-2 -0.159 1.36e-2 6.51e-3 3.21e-2 0.972
+#	-viscosity 6.94e-2 -0.141 2.04e-2 9.4e-3 3.73e-2 0.898
 #	-dw 1.98e-9 203 1.47 2.644 6.81e-2
 H3BO3 = H3BO3
 	-Vm 7.0643 8.8547 3.5844 -3.1451 -0.2 # supcrt
@@ -174,7 +174,7 @@ F- = F-
 	-viscosity 0 2.85e-2 1.35e-2 6.11e-2 4.38e-3 1.384 0.586
 	-dw 1.46e-9 -36 4.352
 Br- = Br-
-	-gamma 3 0
+	-gamma 3 0.045
 	-Vm 6.72 2.85 4.21 -3.14 1.38 0 -9.56e-2 7.08 -1.56e-3 1
 	-viscosity -6.98e-2 -0.141 1.78e-2 0.159 7.76e-3 6.25e-2 0.859
 	-dw 2.09e-9 208 3.5 0 0.5737
@@ -308,7 +308,7 @@ NO3- + 10 H+ + 8 e- = NH4+ + 3 H2O
 	-delta_h -187.055 kcal
 	-gamma 2.5 0
 	-Vm 5.35 2.345 3.72 -2.88 1.55 2.5 -4.54 217 2.344e-2 0.569
-	-viscosity 9.9e-2 -0.159 1.36e-2 6.51e-3 3.21e-2 0.972
+	-viscosity 6.94e-2 -0.141 2.04e-2 9.4e-3 3.73e-2 0.898
 	-dw 1.98e-9 203 1.47 2.644 6.81e-2
 #AmmH+ = Amm + H+
 NH4+ = NH3 + H+
@@ -316,14 +316,14 @@ NH4+ = NH3 + H+
 	-delta_h 12.48 kcal
 	-analytic 0.6322 -0.001225 -2835.76
 	-Vm 6.69 2.8 3.58 -2.88 1.43
-	-viscosity 0.08 0 0 7.82e-3 -0.134 -0.986
+	-viscosity 0 -2.24e-2 0.101 8.66e-3 2.86e-2 -0.143 -0.769
 	-dw 2.28e-9
 #AmmH+ + SO4-2 = AmmHSO4-
 NH4+ + SO4-2 = NH4SO4-
-	-gamma 2.08 -0.0416
-	-log_k	1.211; -delta_h 8.56 kJ
+	-gamma 2.10 -0.0419
+	-log_k	1.212;	-delta_h 8.61 kJ
 	-Vm -8.78 0 -36.09 0 -8.60 0 87.62 0 -0.3123 0.1172
-	-viscosity 0 0.116 -8.6e-3 0.159 -9.3e-3 0.522 0.627
+	-viscosity 0 0.121 -8e-3 0.177 -8e-3 0.512 0.629
 	-dw 0.9e-9 100 2.1 2 0
 H3BO3 = H2BO3- + H+
 	-log_k -9.24
@@ -376,7 +376,7 @@ Ca+2 + CO3-2 + H+ = CaHCO3+
 	-log_k 10.91; -delta_h 4.38 kcal
 	-analytic -6.009 3.377e-2 2044
 	-gamma 6 0
-	-Vm 30.19 .01 5.75 -2.78 .308 5.4
+	-Vm 3.19 .01 5.75 -2.78 .308 5.4
 	-dw 5.06e-10
 Ca+2 + SO4-2 = CaSO4
 	-log_k 2.25
@@ -1948,7 +1948,7 @@ END
 #   a0 is the ion-size parameter in the extended Debye-H�ckel equation:
 #	f(I^0.5) = I^0.5 / (1 + a0 * DH_B * I^0.5),
 #	a0 = -gamma	  x for cations, = 0 for anions.
-# For details, consult ref. 1.
+# For details, consult ref. 1 and subroutine calc_vm(tc, pa) in prep.cpp.
 # =============================================================================================
 # The viscosity is calculated with a (modified) Jones-Dole equation:
 #    viscos / viscos_0 = 1 + A * Sum(0.5 z_i m_i) + fan * Sum(B_i m_i + D_i m_i n_i)
@@ -1957,7 +1957,7 @@ END
 #    #	   b0	  b1	  b2	 d1	  d2	 d3	tan
 #    z_i is absolute charge number, m_i is molality of i
 #    B_i = b0 + b1 exp(-b2 * tc)
-#    fan = (2 - tan V_i / V_Cl-), corrects for the volume of anions
+#    fan = (2 - tan V_i / V_Cl-), corrects for the volume of anions and neutral species
 #    D_i = d1 * exp(-d2 tc)
 #    n_i = (I^d3 * (1 + fI) + ((z_i^2 + z_i) / 2 � m_i)^d3) / (2 + fI), fI is an ionic strength term.
 # For details, consult ref. 4.
diff --git a/phreeqc_rates.dat b/phreeqc_rates.dat
index 2721908d..d902f40b 100644
--- a/phreeqc_rates.dat
+++ b/phreeqc_rates.dat
@@ -107,9 +107,9 @@ Ca+2 = Ca+2
 	-dw 0.792e-9 34 5.411 0 1.046
 Sr+2 = Sr+2
 	-gamma 5.26 0.121
-	-Vm -1.57e-2 -10.15 10.18 -2.36 0.86 5.26 0.859 -27 -4.1e-3 1.97
-	-viscosity 0.472 -0.252 5.51e-3 3.67e-3 0 1.876
-	-dw 0.794e-9 149 0.805 1.961 1e-9 0.7876
+	-Vm -5.6e-2 -10.15 9.90 -2.36 0.807 5.26 2.72 -82.7 -1.37e-2 0.956
+	-viscosity 0.493 -0.255 2.3e-3 4.2e-3 -3.8e-3 1.762
+	-dw 0.794e-9 18 0.681 2.069 0.965 0.271
 Ba+2 = Ba+2
 	-gamma 5 0
 	-gamma 4 0.153 # Barite solubility
@@ -153,9 +153,9 @@ NO3- = NO3-
 	-viscosity 8.37e-2 -0.458 1.54e-2 0.34 1.79e-2 5.02e-2 0.7381
 	-dw 1.9e-9 104 1.11
 # AmmH+ = AmmH+
-	# -gamma 2.50
+	# -gamma 2.5 0
 	# -Vm 5.35 2.345 3.72 -2.88 1.55 2.5 -4.54 217 2.344e-2 0.569
-	# -viscosity 9.9e-2 -0.159 1.36e-2 6.51e-3 3.21e-2 0.972
+	# -viscosity 6.94e-2 -0.141 2.04e-2 9.4e-3 3.73e-2 0.898
 	# -dw 1.98e-9 203 1.47 2.644 6.81e-2
 H3BO3 = H3BO3
 	-Vm 7.0643 8.8547 3.5844 -3.1451 -0.2 # supcrt
@@ -304,7 +304,7 @@ NO3- + 10 H+ + 8 e- = NH4+ + 3 H2O
 	-delta_h -187.055 kcal
 	-gamma 2.5 0
 	-Vm 5.35 2.345 3.72 -2.88 1.55 2.5 -4.54 217 2.344e-2 0.569
-	-viscosity 9.9e-2 -0.159 1.36e-2 6.51e-3 3.21e-2 0.972
+	-viscosity 6.94e-2 -0.141 2.04e-2 9.4e-3 3.73e-2 0.898
 	-dw 1.98e-9 203 1.47 2.644 6.81e-2
 #AmmH+ = Amm + H+
 NH4+ = NH3 + H+
@@ -312,14 +312,14 @@ NH4+ = NH3 + H+
 	-delta_h 12.48 kcal
 	-analytic 0.6322 -0.001225 -2835.76
 	-Vm 6.69 2.8 3.58 -2.88 1.43
-	-viscosity 0.08 0 0 7.82e-3 -0.134 -0.986
+	-viscosity 0 -2.24e-2 0.101 8.66e-3 2.86e-2 -0.143 -0.769
 	-dw 2.28e-9
 #AmmH+ + SO4-2 = AmmHSO4-
 NH4+ + SO4-2 = NH4SO4-
 	-gamma 2.08 -0.0416
 	-log_k	1.211; -delta_h 8.56 kJ
 	-Vm -8.78 0 -36.09 0 -8.60 0 87.62 0 -0.3123 0.1172
-	-viscosity 0 0.116 -8.6e-3 0.159 -9.3e-3 0.522 0.627
+	-viscosity 0 0.121 -8e-3 0.177 -8e-3 0.512 0.629
 	-dw 0.9e-9 100 2.1 2 0
 H3BO3 = H2BO3- + H+
 	-log_k -9.24
@@ -3134,7 +3134,7 @@ Wollastonite    -6.97   700             56      0.4     0       0
 #   a0 is the ion-size parameter in the extended Debye-H�ckel equation:
 #	f(I^0.5) = I^0.5 / (1 + a0 * DH_B * I^0.5),
 #	a0 = -gamma	  x for cations, = 0 for anions.
-# For details, consult ref. 1.
+# For details, consult ref. 1 and subroutine calc_vm(tc, pa) in prep.cpp.
 # =============================================================================================
 # The viscosity is calculated with a (modified) Jones-Dole equation:
 #    viscos / viscos_0 = 1 + A * Sum(0.5 z_i m_i) + fan * Sum(B_i m_i + D_i m_i n_i)
diff --git a/pitzer.dat b/pitzer.dat
index d18b8023..5f052ad0 100644
--- a/pitzer.dat
+++ b/pitzer.dat
@@ -69,13 +69,13 @@ Mg+2 = Mg+2
 	-viscosity 0.426 0 0 1.66e-3 4.32e-3 2.461
 	-dw 0.705e-9 -4 5.569 0 1.047
 Ca+2 = Ca+2
-	-Vm -0.3456 -7.252 6.149 -2.479 1.239 5 1.6 -57.1 -6.12e-3 1 # The apparent volume parameters are defined in ref. 1 & 2
+	-Vm -0.3456 -7.252 6.149 -2.479 1.239 5 1.6 -57.1 -6.12e-3 1
 	-viscosity 0.359 -0.158 4.2e-2 1.5e-3 8.04e-3 2.3 # ref. 4, CaCl2 < 6 M
 	-dw 0.792e-9 34 5.411 0 1.046
 Sr+2 = Sr+2
-	-Vm -1.57e-2 -10.15 10.18 -2.36 0.86 5.26 0.859 -27 -4.1e-3 1.97
-	-viscosity 0.472 -0.252 5.51e-3 3.67e-3 0 1.876
-	-dw 0.794e-9 149 0.805 1.961 1e-9 0.7876
+	-Vm -5.6e-2 -10.15 9.90 -2.36 0.807 5.26 2.72 -82.7 -1.37e-2 0.956
+	-viscosity 0.493 -0.255 2.3e-3 4.2e-3 -3.8e-3 1.762
+	-dw 0.794e-9 18 0.681 2.069 0.965 0.271
 Ba+2 = Ba+2
 	-Vm 2.063 -10.06 1.9534 -2.36 0.4218 5 1.58 -12.03 -8.35e-3 1
 	-viscosity 0.338 -0.227 1.39e-2 3.07e-2 0 0.768
@@ -213,11 +213,11 @@ Anthophyllite
 	log_k 66.8
 	-delta_H -483 kJ/mol
 	Vm 269
-Antigorite
-	Mg48Si34O85(OH)62 + 96 H+ = 34 H4SiO4 + 48 Mg+2 + 11 H2O # llnl.dat
-	log_k 477.19
-	-delta_H -3364 kJ/mol
-	Vm 1745
+# Antigorite
+	# Mg48Si34O85(OH)62 + 96 H+ = 34 H4SiO4 + 48 Mg+2 + 11 H2O # llnl.dat
+	# log_k 477.19 # seawater is impossibly supersaturated
+	# -delta_H -3364 kJ/mol
+	# Vm 1745
 Aragonite
 	CaCO3 = CO3-2 + Ca+2
 	log_k -8.336
@@ -1026,7 +1026,7 @@ END
 #    #	   b0	  b1	  b2	 d1	  d2	 d3	tan
 #    z_i is absolute charge number, m_i is molality of i
 #    B_i = b0 + b1 exp(-b2 * tc)
-#    fan = (2 - tan V_i / V_Cl-), corrects for the volume of anions
+#    fan = (2 - tan V_i / V_Cl-), corrects for the volume of anions and neutral species
 #    D_i = d1 * exp(-d2 tc)
 #    n_i = (I^d3 * (1 + fI) + ((z_i^2 + z_i) / 2 � m_i)^d3) / (2 + fI), fI is an ionic strength term.
 # For details, consult ref. 5.
diff --git a/sit.dat b/sit.dat
index 91e80e4c..c6344511 100644
--- a/sit.dat
+++ b/sit.dat
@@ -6,153 +6,153 @@ SOLUTION_SPECIES
 # Name : ThermoChimie project
 # Database date: 22/08/2023 0:00:00
 # Generated by XCheck Tool v5.2.0
-# Comment: tidied with lsp.exe from https://phreeplot.org/lsp/lsp.html 
+# Comment: tidied with lsp.exe from https://phreeplot.org/lsp/lsp.html
 # Redox states modified by David Parkhurst May 18, 2024
 # GFW of S(6) and Si modified by David Parkhurst May 18, 2024
 SOLUTION_MASTER_SPECIES
-#element       species        alk            gfw_formula    element_gfw    
-E              e-             1              0              0        
-# DLP: Set Alkalinity to 1 to account for non-master species with e- in equations      
-Alkalinity     CO3-2          1              Ca0.5(CO3)0.5  50.0436        
-Adipate        Adipate-2      1              Adipate        144.0700       
-Acetate        Acetate-       1              Acetate        59.0100        
-Ag             Ag+            -2             Ag             107.8682       
-Al             Al+3           0              Al             26.9815        
-Am             Am+3           0              Am             243.0000       
-Am(+3)         Am+3           0              Am             243.0000       
-Am(+2)         Am+2           0              Am             243.0000       
-Am(+4)         Am+4           0              Am             243.0000       
-Am(+5)         AmO2+          0              Am             243.0000       
-Am(+6)         AmO2+2         0              Am             243.0000       
-As             AsO4-3         2              As             74.9216        
-As(+5)         AsO4-3         2              As             74.9216        
-As(+3)         H3(AsO3)       0              As             74.9216        
-B              B(OH)4-        1              B              10.8110        
-Ba             Ba+2           0              Ba             137.3270       
-Be             Be+2           0              Be             9.0122         
-Br             Br-            0              Br             79.9040        
-C              CO3-2          2              C              12.0110 
+#element       species        alk            gfw_formula    element_gfw
+E              e-             1              0              0
+# DLP: Set Alkalinity to 1 to account for non-master species with e- in equations
+Alkalinity     CO3-2          1              Ca0.5(CO3)0.5  50.0436
+Adipate        Adipate-2      1              Adipate        144.0700
+Acetate        Acetate-       1              Acetate        59.0100
+Ag             Ag+            -2             Ag             107.8682
+Al             Al+3           0              Al             26.9815
+Am             Am+3           0              Am             243.0000
+Am(+3)         Am+3           0              Am             243.0000
+Am(+2)         Am+2           0              Am             243.0000
+Am(+4)         Am+4           0              Am             243.0000
+Am(+5)         AmO2+          0              Am             243.0000
+Am(+6)         AmO2+2         0              Am             243.0000
+As             AsO4-3         2              As             74.9216
+As(+5)         AsO4-3         2              As             74.9216
+As(+3)         H3(AsO3)       0              As             74.9216
+B              B(OH)4-        1              B              10.8110
+Ba             Ba+2           0              Ba             137.3270
+Be             Be+2           0              Be             9.0122
+Br             Br-            0              Br             79.9040
+C              CO3-2          2              C              12.0110
 C(2)           CO             0              C       # DLP
-C(+4)          CO3-2          2              C              12.0110        
-C(-4)          CH4            0              C              12.0110        
-Ca             Ca+2           0              Ca             40.0780        
-Cd             Cd+2           -1             Cd             112.4110       
-Cit            Cit-3          1              Cit            189.1013       
-Cl             Cl-            0              Cl             35.4527   
+C(+4)          CO3-2          2              C              12.0110
+C(-4)          CH4            0              C              12.0110
+Ca             Ca+2           0              Ca             40.0780
+Cd             Cd+2           -1             Cd             112.4110
+Cit            Cit-3          1              Cit            189.1013
+Cl             Cl-            0              Cl             35.4527
 Cl(-1)         Cl-            0              Cl      # DLP
 Cl(0)          Cl2            0              Cl      # DLP
 Cl(7)          ClO4-          0              Cl      # DLP
-Cm             Cm+3           0              Cm             247.0000       
-Co             Co+2           0              Co             58.9332        
-Cr             CrO4-2         1              Cr             51.9961        
-Cr(+6)         CrO4-2         1              Cr             51.9961        
-Cr(+2)         Cr+2           -1             Cr             51.9961        
-Cr(+3)         Cr+3           2              Cr             51.9961        
-Cs             Cs+            0              Cs             132.9054       
-Cu             Cu+2           0              Cu             63.5460        
-Cu(+2)         Cu+2           0              Cu             63.5460        
-Cu(+1)         Cu+            -2             Cu             63.5460        
-Edta           Edta-4         2              Edta           288.2134       
-Eu             Eu+3           0              Eu             151.9650       
-Eu(+3)         Eu+3           0              Eu             151.9650       
-Eu(+2)         Eu+2           0              Eu             151.9650       
-F              F-             0              F              18.9984        
-Fe             Fe+2           0              Fe             55.8470        
-Fe(+2)         Fe+2           0              Fe             55.8470        
-Fe(+3)         Fe+3           -2             Fe             55.8470        
-Glu            HGlu-          0              Glu            194.1380       
-H              H+             -1             H              1.0079         
-H(+1)          H+             -1             H              1.0079         
-H(0)           H2             0              H              1.0079         
-Hf             Hf+4           -4             Hf             178.4900       
-Hg             Hg+2           -2             Hg             200.5900       
-Hg(+2)         Hg+2           -2             Hg             200.5900       
-Hg(+1)         Hg2+2          0              Hg             200.5900       
-Ho             Ho+3           0              Ho             164.9303       
-I              I-             0              I              126.9045       
-I(-1)          I-             0              I              126.9045  
-I(1)           IO-            0              I # DLP 
-I(+5)          IO3-           0              I              126.9045  
+Cm             Cm+3           0              Cm             247.0000
+Co             Co+2           0              Co             58.9332
+Cr             CrO4-2         1              Cr             51.9961
+Cr(+6)         CrO4-2         1              Cr             51.9961
+Cr(+2)         Cr+2           -1             Cr             51.9961
+Cr(+3)         Cr+3           2              Cr             51.9961
+Cs             Cs+            0              Cs             132.9054
+Cu             Cu+2           0              Cu             63.5460
+Cu(+2)         Cu+2           0              Cu             63.5460
+Cu(+1)         Cu+            -2             Cu             63.5460
+Edta           Edta-4         2              Edta           288.2134
+Eu             Eu+3           0              Eu             151.9650
+Eu(+3)         Eu+3           0              Eu             151.9650
+Eu(+2)         Eu+2           0              Eu             151.9650
+F              F-             0              F              18.9984
+Fe             Fe+2           0              Fe             55.8470
+Fe(+2)         Fe+2           0              Fe             55.8470
+Fe(+3)         Fe+3           -2             Fe             55.8470
+Glu            HGlu-          0              Glu            194.1380
+H              H+             -1             H              1.0079
+H(+1)          H+             -1             H              1.0079
+H(0)           H2             0              H              1.0079
+Hf             Hf+4           -4             Hf             178.4900
+Hg             Hg+2           -2             Hg             200.5900
+Hg(+2)         Hg+2           -2             Hg             200.5900
+Hg(+1)         Hg2+2          0              Hg             200.5900
+Ho             Ho+3           0              Ho             164.9303
+I              I-             0              I              126.9045
+I(-1)          I-             0              I              126.9045
+I(1)           IO-            0              I # DLP
+I(+5)          IO3-           0              I              126.9045
 I(7)           IO4-           0              I # DLP
-Isa            HIsa-          0              Isa            178.1421       
-K              K+             0              K              39.0983        
-Li             Li+            0              Li             6.9410         
-Malonate       Malonate-2     1              Malonate       102.0464       
-Mg             Mg+2           0              Mg             24.3050        
-Mn             Mn+2           0              Mn             54.9380 
+Isa            HIsa-          0              Isa            178.1421
+K              K+             0              K              39.0983
+Li             Li+            0              Li             6.9410
+Malonate       Malonate-2     1              Malonate       102.0464
+Mg             Mg+2           0              Mg             24.3050
+Mn             Mn+2           0              Mn             54.9380
 Mn(+2)         Mn+2           0              Mn # DLP
 Mn(+3)         Mn+3           0              Mn # DLP
 Mn(+5)         MnO4-3         0              Mn # DLP
 Mn(+6)         MnO4-2         0              Mn # DLP
-Mn(+7)         MnO4-          0              Mn # DLP 
-Mo             MoO4-2         0              Mo             95.9400 
+Mn(+7)         MnO4-          0              Mn # DLP
+Mo             MoO4-2         0              Mo             95.9400
 Mo(6)          MoO4-2         0              Mo # DLP
-Mo(3)          Mo+3           0              Mo # DLP       
-N              NO3-           0              N              14.0067        
-N(+5)          NO3-           0              N              14.0067        
-N(-3)          NH3            1              N              14.0067        
-Na             Na+            0              Na             22.9898        
-Nb             Nb(OH)6-       1              Nb             92.9064        
-Ni             Ni+2           0              Ni             58.6900        
-Np             NpO2+2         0              Np             237.0480       
-Np(+6)         NpO2+2         0              Np             237.0480       
-Np(+3)         Np+3           0              Np             237.0480       
-Np(+4)         Np+4           -3             Np             237.0480       
-Np(+5)         NpO2+          0              Np             237.0480       
-Nta            Nta-3          1              Nta            188.1165       
-O              H2O            0              O              15.9994        
-O(-2)          H2O            0              O              15.9994        
-O(0)           O2             0              O              15.9994        
-Ox             Ox-2           0              Ox             88.0196        
-P              H2(PO4)-       0              P              30.9738        
-Pa             Pa+4           -3             Pa             231.0359       
-Pa(+4)         Pa+4           -3             Pa             231.0359       
-Pa(+5)         PaO2+          0              Pa             231.0359       
-Pb             Pb+2           -1             Pb             207.2000       
-Pd             Pd+2           -4             Pd             106.4200       
-Phthalat       Phthalat-2     2              Phthalat       164.0840       
-Pu             PuO2+2         0              Pu             244.0000       
-Pu(+6)         PuO2+2         0              Pu             244.0000       
-Pu(+3)         Pu+3           0              Pu             244.0000       
-Pu(+4)         Pu+4           -3             Pu             244.0000       
-Pu(+5)         PuO2+          -1             Pu             244.0000       
-Pyrophos       Pyrophos-4     2              Pyrophos       173.9500       
-Ra             Ra+2           0              Ra             226.0250       
-Rb             Rb+            0              Rb             85.4678        
-S              SO4-2          0              S              32.0660        
-S(+6)          SO4-2          0              SO4            32.0660       # DLP  
-S(-2)          HS-            1              S              32.0660        
-S(+2)          S2O3-2         0              S              32.0660        
-S(+3)          S2O4-2         0              S              32.0660        
-S(+4)          SO3-2          1              S              32.0660 
+Mo(3)          Mo+3           0              Mo # DLP
+N              NO3-           0              N              14.0067
+N(+5)          NO3-           0              N              14.0067
+N(-3)          NH3            1              N              14.0067
+Na             Na+            0              Na             22.9898
+Nb             Nb(OH)6-       1              Nb             92.9064
+Ni             Ni+2           0              Ni             58.6900
+Np             NpO2+2         0              Np             237.0480
+Np(+6)         NpO2+2         0              Np             237.0480
+Np(+3)         Np+3           0              Np             237.0480
+Np(+4)         Np+4           -3             Np             237.0480
+Np(+5)         NpO2+          0              Np             237.0480
+Nta            Nta-3          1              Nta            188.1165
+O              H2O            0              O              15.9994
+O(-2)          H2O            0              O              15.9994
+O(0)           O2             0              O              15.9994
+Ox             Ox-2           0              Ox             88.0196
+P              H2(PO4)-       0              P              30.9738
+Pa             Pa+4           -3             Pa             231.0359
+Pa(+4)         Pa+4           -3             Pa             231.0359
+Pa(+5)         PaO2+          0              Pa             231.0359
+Pb             Pb+2           -1             Pb             207.2000
+Pd             Pd+2           -4             Pd             106.4200
+Phthalat       Phthalat-2     2              Phthalat       164.0840
+Pu             PuO2+2         0              Pu             244.0000
+Pu(+6)         PuO2+2         0              Pu             244.0000
+Pu(+3)         Pu+3           0              Pu             244.0000
+Pu(+4)         Pu+4           -3             Pu             244.0000
+Pu(+5)         PuO2+          -1             Pu             244.0000
+Pyrophos       Pyrophos-4     2              Pyrophos       173.9500
+Ra             Ra+2           0              Ra             226.0250
+Rb             Rb+            0              Rb             85.4678
+S              SO4-2          0              S              32.0660
+S(+6)          SO4-2          0              SO4            32.0660       # DLP
+S(-2)          HS-            1              S              32.0660
+S(+2)          S2O3-2         0              S              32.0660
+S(+3)          S2O4-2         0              S              32.0660
+S(+4)          SO3-2          1              S              32.0660
 S(8)           HSO5-          0              S # DLP
-Sb             Sb(OH)3        0              Sb             121.7600       
-Sb(+3)         Sb(OH)3        0              Sb             121.7600       
-Sb(+5)         Sb(OH)5        -6             Sb             121.7600       
-Se             SeO4-2         0              Se             78.9600        
-Se(+6)         SeO4-2         0              Se             78.9600        
-Se(-2)         HSe-           -1             Se             78.9600        
-Se(+4)         SeO3-2         1              Se             78.9600        
+Sb             Sb(OH)3        0              Sb             121.7600
+Sb(+3)         Sb(OH)3        0              Sb             121.7600
+Sb(+5)         Sb(OH)5        -6             Sb             121.7600
+Se             SeO4-2         0              Se             78.9600
+Se(+6)         SeO4-2         0              Se             78.9600
+Se(-2)         HSe-           -1             Se             78.9600
+Se(+4)         SeO3-2         1              Se             78.9600
 Si             H4(SiO4)       0              SiO2           28.0855        # DLP
-Sm             Sm+3           0              Sm             150.3600       
-Sn             Sn+2           -2             Sn             118.7100       
-Sn(+2)         Sn+2           -2             Sn             118.7100       
-Sn(+4)         Sn+4           -4             Sn             118.7100       
-Sr             Sr+2           0              Sr             87.6200        
-Succinat       Succinat-2     1              Succinat       116.0700       
-Suberate       Suberate-2     1              Suberate       172.1804       
-Tc             TcO(OH)2       0              Tc             98.0000        
-Tc(+4)         TcO(OH)2       0              Tc             98.0000        
-Tc(+7)         TcO4-          0              Tc             98.0000        
-Tc(+6)         TcO4-2         0              Tc             98.0000        
-Th             Th+4           0              Th             232.0381       
-U              UO2+2          0              U              238.0289       
-U(+6)          UO2+2          0              U              238.0289       
-U(+3)          U+3            0              U              238.0289       
-U(+4)          U+4            -3             U              238.0289       
-U(+5)          UO2+           0              U              238.0289       
-Zn             Zn+2           0              Zn             65.3900        
-Zr             Zr+4           -4             Zr             91.2200        
+Sm             Sm+3           0              Sm             150.3600
+Sn             Sn+2           -2             Sn             118.7100
+Sn(+2)         Sn+2           -2             Sn             118.7100
+Sn(+4)         Sn+4           -4             Sn             118.7100
+Sr             Sr+2           0              Sr             87.6200
+Succinat       Succinat-2     1              Succinat       116.0700
+Suberate       Suberate-2     1              Suberate       172.1804
+Tc             TcO(OH)2       0              Tc             98.0000
+Tc(+4)         TcO(OH)2       0              Tc             98.0000
+Tc(+7)         TcO4-          0              Tc             98.0000
+Tc(+6)         TcO4-2         0              Tc             98.0000
+Th             Th+4           0              Th             232.0381
+U              UO2+2          0              U              238.0289
+U(+6)          UO2+2          0              U              238.0289
+U(+3)          U+3            0              U              238.0289
+U(+4)          U+4            -3             U              238.0289
+U(+5)          UO2+           0              U              238.0289
+Zn             Zn+2           0              Zn             65.3900
+Zr             Zr+4           -4             Zr             91.2200
 
 SIT
 -epsilon
@@ -4547,12 +4547,12 @@ H+ + S2O4-2 = HS2O4-
       delta_h 118.877 #kJ/mol
 #     Enthalpy of formation: -51.463   kJ/mol  92JOH/OEL
       -analytic 26.56356E-1 00E+0 -62.09378E+2 00E+0 00E+0
-	  
+
 - 2 e- + 2 Cl- + I- = ICl2-
 # DLP: This species will be in the I(-1) and Cl(-1) mole balances
       log_k -26.8 #96FAL/REA
       -analytic -26.8E+0 00E+0 00E+0 00E+0 00E+0
-	  
+
 - 2 H+ - 2 e- + I- + H2O = IO-
       log_k -44 #96FAL/REA
       -analytic -44E+0 00E+0 00E+0 00E+0 00E+0
@@ -14345,4 +14345,3 @@ SO2 = 2 H+ + SO3-2 - H2O
       delta_h -48.42 #kJ/mol
 #     Enthalpy of formation: -296.810  kJ/mol  89COX/WAG
       -analytic -17.42282E+0 00E+0 25.29153E+2 00E+0 00E+0
-
diff --git a/wateq4f.dat b/wateq4f.dat
index 3e69cd86..ef4fc54e 100644
--- a/wateq4f.dat
+++ b/wateq4f.dat
@@ -7,72 +7,72 @@
 
 SOLUTION_MASTER_SPECIES
 
-Ag Ag+ 0 107.868 107.868
-Al Al+3 0 26.9815 26.9815
-Alkalinity CO3-2 1 50.05 50.05
-As H3AsO4 -1 74.9216 74.9216
-As(+3) H3AsO3 0 74.9216 74.9216
-As(+5) H3AsO4 -1 74.9216
-B H3BO3 0 10.81 10.81
-Ba Ba+2 0 137.34 137.34
-Br Br- 0 79.904 79.904
-C CO3-2 2 61.0173 12.0111
-C(+4) CO3-2 2 61.0173
-C(-4) CH4 0 16.042
-Ca Ca+2 0 40.08 40.08
-Cd Cd+2 0 112.4 112.4
-Cl Cl- 0 35.453 35.453
-Cs Cs+ 0 132.905 132.905
-Cu Cu+2 0 63.546 63.546
-Cu(+1) Cu+1 0 63.546
-Cu(+2) Cu+2 0 63.546
-E e- 1 0 0
-F F- 0 18.9984 18.9984
-Fe Fe+2 0 55.847 55.847
-Fe(+2) Fe+2 0 55.847
-Fe(+3) Fe+3 -2 55.847
-Fulvate Fulvate-2 0 650 650
-H H+ -1 1.008 1.008
-H(0) H2 0 1.008
-H(1) H+ -1 1.008
-Humate Humate-2 0 2000 2000
-I I- 0 126.9044 126.9044
-K K+ 0 39.102 39.102
-Li Li+ 0 6.939 6.939
-Mg Mg+2 0 24.312 24.312
-Mn Mn+2 0 54.938 54.938
-Mn(2) Mn+2 0 54.938
-Mn(3) Mn+3 0 54.938
-Mn(6) MnO4-2 0 54.938
-Mn(7) MnO4- 0 54.938
-N NO3- 0 14.0067 14.0067
-N(-3) NH4+ 0 14.0067
-N(0) N2 0 14.0067
-N(+3) NO2- 0 14.0067
-N(+5) NO3- 0 14.0067
-Na Na+ 0 22.9898 22.9898
-Ni Ni+2 0 58.71 58.71
-O H2O 0 16 16
-O(-2) H2O 0 18.016
-O(0) O2 0 16
-P PO4-3 2 30.9738 30.9738
-Pb Pb+2 0 207.19 207.19
-Rb Rb+ 0 85.47 85.47
-S SO4-2 0 96.0616 32.064
-S(-2) H2S 0 32.064
-S(6) SO4-2 0 96.0616
-Se SeO4-2 0 78.96 78.96
-Se(-2) HSe- 0 78.96
-Se(4) SeO3-2 0 78.96
-Se(6) SeO4-2 0 78.96
-Si H4SiO4 0 60.0843 28.0843
-Sr Sr+2 0 87.62 87.62
-Zn Zn+2 0 65.37 65.37
-U UO2+2 0 238.029 238.029
-U(3) U+3 0 238.029 238.029
-U(4) U+4 0 238.029 238.029
-U(5) UO2+ 0 238.029 238.029
-U(6) UO2+2 0 238.029 238.029
+Ag        Ag+       0         107.868   107.868
+Al        Al+3      0         26.9815   26.9815
+Alkalinity CO3-2    1         50.05     50.05
+As        H3AsO4    -1        74.9216   74.9216
+As(+3)    H3AsO3    0         74.9216   74.9216
+As(+5)    H3AsO4    -1        74.9216
+B         H3BO3     0         10.81     10.81
+Ba        Ba+2      0         137.34    137.34
+Br        Br-       0         79.904    79.904
+C         CO3-2     2         61.0173   12.0111
+C(+4)     CO3-2     2         61.0173
+C(-4)     CH4       0         16.042
+Ca        Ca+2      0         40.08     40.08
+Cd        Cd+2      0         112.4     112.4
+Cl        Cl-       0         35.453    35.453
+Cs        Cs+       0         132.905   132.905
+Cu        Cu+2      0         63.546    63.546
+Cu(+1)    Cu+1      0         63.546
+Cu(+2)    Cu+2      0         63.546
+E         e-        1         0         0
+F         F-        0         18.9984   18.9984
+Fe        Fe+2      0         55.847    55.847
+Fe(+2)    Fe+2      0         55.847
+Fe(+3)    Fe+3      -2        55.847
+Fulvate   Fulvate-2 0         650       650
+H         H+        -1        1.008     1.008
+H(0)      H2        0         1.008
+H(1)      H+        -1        1.008
+Humate    Humate-2  0         2000      2000
+I         I-        0         126.9044  126.9044
+K         K+        0         39.102    39.102
+Li        Li+       0         6.939     6.939
+Mg        Mg+2      0         24.312    24.312
+Mn        Mn+2      0         54.938    54.938
+Mn(2)     Mn+2      0         54.938
+Mn(3)     Mn+3      0         54.938
+Mn(6)     MnO4-2    0         54.938
+Mn(7)     MnO4-     0         54.938
+N         NO3-      0         14.0067   14.0067
+N(-3)     NH4+      0         14.0067
+N(0)      N2        0         14.0067
+N(+3)     NO2-      0         14.0067
+N(+5)     NO3-      0         14.0067
+Na        Na+       0         22.9898   22.9898
+Ni        Ni+2      0         58.71     58.71
+O         H2O       0         16        16
+O(-2)     H2O       0         18.016
+O(0)      O2        0         16
+P         PO4-3     2         30.9738   30.9738
+Pb        Pb+2      0         207.19    207.19
+Rb        Rb+       0         85.47     85.47
+S         SO4-2     0         96.0616   32.064
+S(-2)     H2S       0         32.064
+S(6)      SO4-2     0         96.0616
+Se        SeO4-2    0         78.96     78.96
+Se(-2)    HSe-      0         78.96
+Se(4)     SeO3-2    0         78.96
+Se(6)     SeO4-2    0         78.96
+Si        H4SiO4    0         60.0843   28.0843
+Sr        Sr+2      0         87.62     87.62
+Zn        Zn+2      0         65.37     65.37
+U         UO2+2     0         238.029   238.029
+U(3)      U+3       0         238.029   238.029
+U(4)      U+4       0         238.029   238.029
+U(5)      UO2+      0         238.029   238.029
+U(6)      UO2+2     0         238.029   238.029
 
 SOLUTION_SPECIES
 
@@ -1345,53 +1345,53 @@ SOLUTION_SPECIES
         Fe+2 + 3 HS- = Fe(HS)3-
         log_k 10.987
 
-#H2AsO3- 		478	
-	H3AsO3 = H2AsO3- + H+
-	log_k -9.15
-	delta_h 27.54 kJ
+#H2AsO3-            478
+          H3AsO3 = H2AsO3- + H+
+          log_k -9.15
+          delta_h 27.54 kJ
 
-#HAsO3-2 		479	
-	H3AsO3 = HAsO3-2 + 2 H+
-	log_k -23.85
-	delta_h 59.41 kJ
+#HAsO3-2            479
+          H3AsO3 = HAsO3-2 + 2 H+
+          log_k -23.85
+          delta_h 59.41 kJ
 
-#AsO3-3 		480	
-	H3AsO3 = AsO3-3 + 3 H+
-	log_k -39.55
-	delta_h 84.73 kJ
+#AsO3-3             480
+          H3AsO3 = AsO3-3 + 3 H+
+          log_k -39.55
+          delta_h 84.73 kJ
 
 #H4AsO3+             481
   H3AsO3 + H+ = H4AsO3+
   log_k -0.305
 
-#H2AsO4- 		482	
-	H3AsO4 = H2AsO4- + H+
-	log_k -2.3
-	delta_h -7.066 kJ
+#H2AsO4-            482
+          H3AsO4 = H2AsO4- + H+
+          log_k -2.3
+          delta_h -7.066 kJ
 
-#HAsO4-2 		483	
-	H3AsO4 = HAsO4-2 + 2 H+
-	log_k -9.46
-	delta_h -3.846 kJ
+#HAsO4-2            483
+          H3AsO4 = HAsO4-2 + 2 H+
+          log_k -9.46
+          delta_h -3.846 kJ
 
-#AsO43- 		484	
-	H3AsO4 = AsO4-3 + 3 H+
-	log_k -21.11
-	delta_h 14.354 kJ
+#AsO43-             484
+          H3AsO4 = AsO4-3 + 3 H+
+          log_k -21.11
+          delta_h 14.354 kJ
 
 #As3  secondary master species   487
-	H3AsO4 + H2 = H3AsO3 + H2O
-	log_k 22.5
-	delta_h -117.480344 kJ
+          H3AsO4 + H2 = H3AsO3 + H2O
+          log_k 22.5
+          delta_h -117.480344 kJ
 
-#As3S4(HS)-2 		631	
-	3 H3AsO3 + 6 HS- + 5 H+ = As3S4(HS)2- + 9 H2O
-	log_k 72.314
+#As3S4(HS)-2                  631
+          3 H3AsO3 + 6 HS- + 5 H+ = As3S4(HS)2- + 9 H2O
+          log_k 72.314
         -gamma 5 0
 
-#AsS(OH)(HS)- 		637	
-	H3AsO3 + 2 HS- + H+ = AsS(OH)(HS)- + 2 H2O
-	log_k 18.038
+#AsS(OH)(HS)-                 637
+          H3AsO3 + 2 HS- + H+ = AsS(OH)(HS)- + 2 H2O
+          log_k 18.038
         -gamma 5 0
 
 #
@@ -3136,8 +3136,8 @@ Basaluminite 472
 
 As_native 557
         As + 3 H2O = H3AsO3 + 3 H+ + 3 e-
-	log_k -12.532
-	delta_h 115.131 kJ
+          log_k -12.532
+          delta_h 115.131 kJ
 
 As2O5(cr) 488
         As2O5 + 3 H2O = 2 H3AsO4
@@ -3180,17 +3180,17 @@ Arsenolite 497
 #        As4O6 + 6H2O = 4H3AsO3
 #        log_k           -2.801
 #        delta_h 14.330 kcal
-	As2O3 + 3 H2O = 2 H3AsO3	
-	log_k -1.38
-	delta_h 30.041 kJ
+          As2O3 + 3 H2O = 2 H3AsO3
+          log_k -1.38
+          delta_h 30.041 kJ
 
 Claudetite 498
 #        As4O6 + 6H2O = 4H3AsO3
 #        log_k           -3.065
 #        delta_h 13.290 kcal
-	As2O3 + 3 H2O = 2 H3AsO3
-	log_k -1.34
-	delta_h 28.443 kJ
+          As2O3 + 3 H2O = 2 H3AsO3
+          log_k -1.34
+          delta_h 28.443 kJ
 
 AsI3 499
         AsI3 + 3 H2O = H3AsO3 + 3 I- + 3 H+
@@ -3201,20 +3201,20 @@ Orpiment 500
         As2S3 + 6 H2O = 2 H3AsO3 + 3 HS- + 3 H+
 #        log_k           -60.971
 #        delta_h 82.890 kcal
-	log_k -46.3
-	delta_h 263.1 kJ
+          log_k -46.3
+          delta_h 263.1 kJ
 
 As2S3(am) 132
         As2S3 + 6 H2O = 2 H3AsO3 + 3 HS- + 3 H+
-	log_k -44.9
-	delta_h 244.2 kJ
+          log_k -44.9
+          delta_h 244.2 kJ
 
 Realgar 501
         AsS + 3 H2O = H3AsO3 + HS- + 2 H+ + e-
 #        log_k           -19.747
 #        delta_h 30.545 kcal
-	log_k -19.944
-	delta_h 129.2625 kJ
+          log_k -19.944
+          delta_h 129.2625 kJ
 
 BlaubleiI 533
         Cu0.9Cu0.2S + H+ = 0.9 Cu+2 + 0.2 Cu+ + HS-
@@ -3432,7 +3432,7 @@ O2(g)
         O2 = O2
 #        log_k           -2.960
 #        delta_h -1.844 kcal
-	 # log K from llnl.dat  Aug 23, 2005
+           # log K from llnl.dat  Aug 23, 2005
         log_k -2.8983
         -analytic -7.5001e+0 7.8981e-3 0e+0 0e+0 2.0027e+5
 
@@ -3727,9 +3727,9 @@ SURFACE_SPECIES
 #
 # Silicate: Swedlund, P.J. and Webster, J.G., 1999. Water Research, 33, 3413-3422.
 #
-	Hfo_wOH + H4SiO4 = Hfo_wH3SiO4 + H2O; log_K 4.28
-	Hfo_wOH + H4SiO4 = Hfo_wH2SiO4- + H+ + H2O; log_K -3.22
-	Hfo_wOH + H4SiO4 = Hfo_wHSiO4-2 + 2 H+ + H2O; log_K -11.69
+          Hfo_wOH + H4SiO4 = Hfo_wH3SiO4 + H2O; log_K 4.28
+          Hfo_wOH + H4SiO4 = Hfo_wH2SiO4- + H+ + H2O; log_K -3.22
+          Hfo_wOH + H4SiO4 = Hfo_wHSiO4-2 + 2 H+ + H2O; log_K -11.69
 
 RATES
 ###########
@@ -3738,12 +3738,12 @@ RATES
 #
 #######
 # Example of quartz kinetic rates block:
-#	KINETICS
-#	Quartz
-#		-m0  158.8	    # 90 % Qu
-#		-parms 0.146  1.5
-#		-step 3.1536e8 in 10
-#		-tol 1e-12
+#         KINETICS
+#         Quartz
+#                   -m0  158.8              # 90 % Qu
+#                   -parms 0.146  1.5
+#                   -step 3.1536e8 in 10
+#                   -tol 1e-12
 
 Quartz
   -start
@@ -3756,7 +3756,7 @@ Quartz
 10 dif_temp = 1/TK - 1/298
 20 pk_w = 13.7 + 4700.4 * dif_temp
 40 moles = PARM(1) * M0 * PARM(2) * (M/M0)^0.67 * 10^-pk_w * (1 - SR("Quartz"))
-#			 Integrate...
+#                              Integrate...
 50 SAVE moles * TIME
   -end
 
@@ -4033,4 +4033,3 @@ Pyrolusite
 200 SAVE moles * SOLN_VOL
   -end
 END
-

From 394240f20af07dabe460ea1f6ce11016f7427362 Mon Sep 17 00:00:00 2001
From: David Parkhurst <dlparkhurst@gmail.com>
Date: Tue, 11 Mar 2025 17:12:09 -0600
Subject: [PATCH 296/384] Tony changes to basicsubs, updated viscosity for Sr,
 NH4, and tidied databases.

---
 RELEASE.TXT | 32 ++++++++++++++++++++++++++++++++
 1 file changed, 32 insertions(+)

diff --git a/RELEASE.TXT b/RELEASE.TXT
index e3bbd003..cec40ef3 100644
--- a/RELEASE.TXT
+++ b/RELEASE.TXT
@@ -1,4 +1,36 @@
 Version @PHREEQC_VER@: @PHREEQC_DATE@
+	-----------------
+	March 11, 2025
+	-----------------
+	PHREEQC:  Adjustments to Sr+2 and NH4+ viscosity,
+	molar volume, and diffusion coefficient parameters 
+	in Amm.dat and phreeqc.dat. Tidied databases for 
+	readability: 
+		Amm.dat,
+		database.zip,
+		iso.dat,
+		llnl.dat,
+		minteq.dat,
+		minteq.v4.dat,
+		phreeqc.dat,
+		phreeqc_rates.dat, and
+		pitzer.dat,
+		sit.dat,
+		Tipping_Hurley.dat,
+		wateq4f.dat.
+		
+	-----------------
+	March 10, 2025
+	-----------------
+	PHREEQC:  Version at hydrochemistry.eu has additional
+	print of viscosity contribution of species.
+	
+	-----------------
+	March 10, 2025
+	-----------------
+	PHREEQC:  Bug_fix for t_sc("") in basicsubs. 
+
+Version 3.8.7: February 25, 2025
 	-----------------
 	February 20, 2025
 	-----------------

From dd98e151672348f240062be7fe72242e86226696 Mon Sep 17 00:00:00 2001
From: David Parkhurst <dlparkhurst@gmail.com>
Date: Wed, 12 Mar 2025 02:58:54 -0600
Subject: [PATCH 297/384] Tony's changes Mar 12 plus my corrections.

---
 Amm.dat           |  6 +++---
 phreeqc.dat       |  2 +-
 phreeqc_rates.dat | 14 +++++++-------
 3 files changed, 11 insertions(+), 11 deletions(-)

diff --git a/Amm.dat b/Amm.dat
index efdcd529..58d6c0d9 100644
--- a/Amm.dat
+++ b/Amm.dat
@@ -199,7 +199,7 @@ Mtg = Mtg # CH4
 	-Vm 9.01 -1.11 0 -1.85 -1.5 # Hnedkovsky et al., 1996, JCT 28, 125
 	-dw 1.85e-9
 Ntg = Ntg # N2
-	-Vm 7 # Pray et al., 1952, IEC 44 1146
+	-Vm 7 # Pray et al., 1952, IEC 44, 1146
 	-dw 1.96e-9 -90 # Cadogan et al. 2014, JCED 59, 519
 H2Sg = H2Sg # H2S
 	-Vm 1.39 28.3 0 -7.22 -0.59 # Hnedkovsky et al., 1996, JCT 28, 125
@@ -304,7 +304,7 @@ NO3- + 2 H+ + 2 e- = NO2- + H2O
 #	  -delta_h -187.055	  kcal
 #	-gamma 2.5 0
 #	-Vm 5.35 2.345 3.72 -2.88 1.55 2.5 -4.54 217 2.344e-2 0.569
-#	-viscosity 9.9e-2 -0.159 1.36e-2 6.51e-3 3.21e-2 0.972
+#	-viscosity 6.94e-2 -0.141 2.04e-2 9.4e-3 3.73e-2 0.898
 #	-dw 1.98e-9 203 1.47 2.644 6.81e-2
 AmmH+ = Amm + H+
 #NH4+ = NH3 + H+
@@ -1953,7 +1953,7 @@ END
 #    #	   b0	  b1	  b2	 d1	  d2	 d3	tan
 #    z_i is absolute charge number, m_i is molality of i
 #    B_i = b0 + b1 exp(-b2 * tc)
-#    fan = (2 - tan V_i / V_Cl-), corrects for the volume of anions
+#    fan = (2 - tan V_i / V_Cl-), corrects for the volume of anions and neutral species
 #    D_i = d1 * exp(-d2 tc)
 #    n_i = (I^d3 * (1 + fI) + ((z_i^2 + z_i) / 2 � m_i)^d3) / (2 + fI), fI is an ionic strength term.
 # For details, consult ref. 4.
diff --git a/phreeqc.dat b/phreeqc.dat
index f2b7697b..51d44013 100644
--- a/phreeqc.dat
+++ b/phreeqc.dat
@@ -203,7 +203,7 @@ Mtg = Mtg # CH4
 	-Vm 9.01 -1.11 0 -1.85 -1.5 # Hnedkovsky et al., 1996, JCT 28, 125
 	-dw 1.85e-9
 Ntg = Ntg # N2
-	-Vm 7 # Pray et al., 1952, IEC 44 1146
+	-Vm 7 # Pray et al., 1952, IEC 44, 1146
 	-dw 1.96e-9 -90 # Cadogan et al. 2014, JCED 59, 519
 H2Sg = H2Sg # H2S
 	-Vm 1.39 28.3 0 -7.22 -0.59 # Hnedkovsky et al., 1996, JCT 28, 125
diff --git a/phreeqc_rates.dat b/phreeqc_rates.dat
index d902f40b..47cd6072 100644
--- a/phreeqc_rates.dat
+++ b/phreeqc_rates.dat
@@ -76,7 +76,7 @@ H+ = H+
 # If a_v_dif <> 0, Dw(TK) *= (viscos_0_tc / viscos)^a_v_dif in TRANSPORT.
 e- = e-
 H2O = H2O
-	-dw 2.299e-9 -254
+	-dw 2.299e-9 -249 # Holz et al., Phys. Chem. Chem. Phys., 2000, 2, 4740.
 # H2O + 0.01e- = H2O-0.01; -log_k -9 # aids convergence
 Li+ = Li+
 	-gamma 6 0 # The apparent volume parameters are defined in ref. 1 & 2
@@ -170,7 +170,7 @@ F- = F-
 	-viscosity 0 2.85e-2 1.35e-2 6.11e-2 4.38e-3 1.384 0.586
 	-dw 1.46e-9 -36 4.352
 Br- = Br-
-	-gamma 3 0
+	-gamma 3 0.045
 	-Vm 6.72 2.85 4.21 -3.14 1.38 0 -9.56e-2 7.08 -1.56e-3 1
 	-viscosity -6.98e-2 -0.141 1.78e-2 0.159 7.76e-3 6.25e-2 0.859
 	-dw 2.09e-9 208 3.5 0 0.5737
@@ -316,8 +316,8 @@ NH4+ = NH3 + H+
 	-dw 2.28e-9
 #AmmH+ + SO4-2 = AmmHSO4-
 NH4+ + SO4-2 = NH4SO4-
-	-gamma 2.08 -0.0416
-	-log_k	1.211; -delta_h 8.56 kJ
+	-gamma 2.10 -0.0419
+	-log_k	1.212;	-delta_h 8.61 kJ
 	-Vm -8.78 0 -36.09 0 -8.60 0 87.62 0 -0.3123 0.1172
 	-viscosity 0 0.121 -8e-3 0.177 -8e-3 0.512 0.629
 	-dw 0.9e-9 100 2.1 2 0
@@ -372,7 +372,7 @@ Ca+2 + CO3-2 + H+ = CaHCO3+
 	-log_k 10.91; -delta_h 4.38 kcal
 	-analytic -6.009 3.377e-2 2044
 	-gamma 6 0
-	-Vm 30.19 .01 5.75 -2.78 .308 5.4
+	-Vm 3.19 .01 5.75 -2.78 .308 5.4
 	-dw 5.06e-10
 Ca+2 + SO4-2 = CaSO4
 	-log_k 2.25
@@ -672,7 +672,7 @@ H4SiO4 = H3SiO4- + H+
 	-delta_h 6.12 kcal
 	-analytic -302.3724 -0.050698 15669.69 108.18466 -1119669
 	-gamma 4 0
-	-Vm 7.94 1.0881 5.3224 -2.824 1.4767 # supcrt  H2O in a1
+	-Vm 7.94 1.0881 5.3224 -2.824 1.4767 # supcrt + H2O in a1
 H4SiO4 = H2SiO4-2 + 2 H+
 	-log_k -23
 	-delta_h 17.6 kcal
@@ -3143,7 +3143,7 @@ Wollastonite    -6.97   700             56      0.4     0       0
 #    #	   b0	  b1	  b2	 d1	  d2	 d3	tan
 #    z_i is absolute charge number, m_i is molality of i
 #    B_i = b0 + b1 exp(-b2 * tc)
-#    fan = (2 - tan V_i / V_Cl-), corrects for the volume of anions
+#    fan = (2 - tan V_i / V_Cl-), corrects for the volume of anions and neutral species
 #    D_i = d1 * exp(-d2 tc)
 #    n_i = (I^d3 * (1 + fI) + ((z_i^2 + z_i) / 2 � m_i)^d3) / (2 + fI), fI is an ionic strength term.
 # For details, consult ref. 4.

From 1dbd65fc74fc452b40d37030c51cff2f9bccf894 Mon Sep 17 00:00:00 2001
From: "Charlton, Scott R" <charlton@usgs.gov>
Date: Fri, 14 Mar 2025 10:02:13 -0600
Subject: [PATCH 298/384] Updated output for recent database changes

---
 ex1.out  |   8 +--
 ex10.out |  14 ++---
 ex14.out |  32 +++++------
 ex16.out |   8 +--
 ex18.out |  12 ++---
 ex21.out |   8 +--
 ex3.out  |  24 ++++-----
 ex4.out  |  24 ++++-----
 ex5.out  |  24 ++++-----
 ex7.out  | 158 +++++++++++++++++++++++++++----------------------------
 ex7.sel  |   2 +-
 11 files changed, 157 insertions(+), 157 deletions(-)

diff --git a/ex1.out b/ex1.out
index a6dea035..a3d54813 100644
--- a/ex1.out
+++ b/ex1.out
@@ -160,7 +160,7 @@ C(4)          2.238e-03
    MgCO3           9.523e-05   1.111e-04    -4.021    -3.954     0.067    -17.09
    CO3-2           3.888e-05   8.103e-06    -4.410    -5.091    -0.681     -0.52
    CaCO3           2.908e-05   3.393e-05    -4.536    -4.469     0.067    -14.60
-   CaHCO3+         1.446e-05   1.001e-05    -4.840    -5.000    -0.160    122.92
+   CaHCO3+         1.446e-05   1.001e-05    -4.840    -5.000    -0.160      9.96
    CO2             1.299e-05   1.438e-05    -4.886    -4.842     0.044     34.43
    KHCO3           2.969e-06   3.013e-06    -5.527    -5.521     0.006     41.03
    UO2(CO3)3-4     1.259e-08   1.169e-10    -7.900    -9.932    -2.032     (0)  
@@ -175,7 +175,7 @@ Ca            1.066e-02
    Ca+2            9.964e-03   2.493e-03    -2.002    -2.603    -0.602    -16.70
    CaSO4           6.537e-04   7.628e-04    -3.185    -3.118     0.067      7.50
    CaCO3           2.908e-05   3.393e-05    -4.536    -4.469     0.067    -14.60
-   CaHCO3+         1.446e-05   1.001e-05    -4.840    -5.000    -0.160    122.92
+   CaHCO3+         1.446e-05   1.001e-05    -4.840    -5.000    -0.160      9.96
    CaOH+           9.020e-08   6.732e-08    -7.045    -7.172    -0.127     (0)  
    CaHSO4+         4.048e-11   3.021e-11   -10.393   -10.520    -0.127     (0)  
 Cl            5.657e-01
@@ -241,7 +241,7 @@ Mn(3)         5.345e-26
 N(-3)         1.724e-06
    NH4+            1.601e-06   9.008e-07    -5.796    -6.045    -0.250     18.48
    NH3             7.301e-08   8.519e-08    -7.137    -7.070     0.067     24.42
-   NH4SO4-         4.978e-08   2.520e-08    -7.303    -7.599    -0.296     26.92
+   NH4SO4-         4.981e-08   2.526e-08    -7.303    -7.598    -0.295     26.92
 N(5)          4.847e-06
    NO3-            4.847e-06   2.847e-06    -5.314    -5.546    -0.231     30.29
    Mn(NO3)2        1.349e-20   1.574e-20   -19.870   -19.803     0.067     41.04
@@ -258,7 +258,7 @@ S(6)          2.926e-02
    CaSO4           6.537e-04   7.628e-04    -3.185    -3.118     0.067      7.50
    KSO4-           1.873e-04   1.696e-04    -3.728    -3.770    -0.043     11.34
    Mg(SO4)2-2      1.296e-04   3.671e-05    -3.887    -4.435    -0.548     32.91
-   NH4SO4-         4.978e-08   2.520e-08    -7.303    -7.599    -0.296     26.92
+   NH4SO4-         4.981e-08   2.526e-08    -7.303    -7.598    -0.295     26.92
    HSO4-           1.351e-09   1.008e-09    -8.869    -8.996    -0.127     40.96
    MnSO4           1.279e-10   1.493e-10    -9.893    -9.826     0.067     22.54
    CaHSO4+         4.048e-11   3.021e-11   -10.393   -10.520    -0.127     (0)  
diff --git a/ex10.out b/ex10.out
index 0734f3a0..024315a5 100644
--- a/ex10.out
+++ b/ex10.out
@@ -123,7 +123,7 @@ Initial solution 1.
                                        pe  =   4.000    
       Specific Conductance (µS/cm,  25°C)  = 701
                           Density (g/cm³)  =   0.99755
-                               Volume (L)  =   1.00310
+                               Volume (L)  =   1.00309
                         Viscosity (mPa s)  =   0.89463
                         Activity of water  =   1.000
                  Ionic strength (mol/kgw)  =   1.134e-02
@@ -151,13 +151,13 @@ C(4)          7.864e-03
    HCO3-           7.466e-03   6.720e-03    -2.127    -2.173    -0.046     24.65
    CO2             1.643e-04   1.645e-04    -3.784    -3.784     0.001     34.43
    CaCO3           1.191e-04   1.194e-04    -3.924    -3.923     0.001    -14.60
-   CaHCO3+         7.058e-05   6.365e-05    -4.151    -4.196    -0.045    122.69
+   CaHCO3+         7.058e-05   6.365e-05    -4.151    -4.196    -0.045      9.73
    CO3-2           4.409e-05   2.895e-05    -4.356    -4.538    -0.183     -3.64
    (CO2)2          4.956e-10   4.969e-10    -9.305    -9.304     0.001     68.87
 Ca            3.932e-03
    Ca+2            3.742e-03   2.455e-03    -2.427    -2.610    -0.183    -17.91
    CaCO3           1.191e-04   1.194e-04    -3.924    -3.923     0.001    -14.60
-   CaHCO3+         7.058e-05   6.365e-05    -4.151    -4.196    -0.045    122.69
+   CaHCO3+         7.058e-05   6.365e-05    -4.151    -4.196    -0.045      9.73
    CaOH+           4.173e-08   3.742e-08    -7.380    -7.427    -0.047     (0)  
 H(0)          1.674e-27
    H2              8.369e-28   8.391e-28   -27.077   -27.076     0.001     28.61
@@ -208,8 +208,8 @@ CO2(g)           -0.01    -1.48     -1.47    1.000e+01   9.961e+00  -3.875e-02
                                        pH  =   6.058      Charge balance
                                        pe  =  11.902      Adjusted to redox equilibrium
       Specific Conductance (µS/cm,  25°C)  = 1684
-                          Density (g/cm³)  =   0.99860
-                               Volume (L)  =   1.00434
+                          Density (g/cm³)  =   0.99865
+                               Volume (L)  =   1.00430
                         Viscosity (mPa s)  =   0.92188
                         Activity of water  =   0.999
                  Ionic strength (mol/kgw)  =   2.900e-02
@@ -236,13 +236,13 @@ C(-4)         0.000e+00
 C(4)          5.262e-02
    CO2             3.273e-02   3.287e-02    -1.485    -1.483     0.002     34.43
    HCO3-           1.946e-02   1.669e-02    -1.711    -1.778    -0.067     24.73
-   CaHCO3+         3.858e-04   3.321e-04    -3.414    -3.479    -0.065    122.73
+   CaHCO3+         3.858e-04   3.321e-04    -3.414    -3.479    -0.065      9.76
    (CO2)2          1.970e-05   1.984e-05    -4.705    -4.703     0.003     68.87
    CaCO3           7.698e-06   7.750e-06    -5.114    -5.111     0.003    -14.60
    CO3-2           1.652e-06   8.940e-07    -5.782    -6.049    -0.267     -3.39
 Ca            9.930e-03
    Ca+2            9.536e-03   5.160e-03    -2.021    -2.287    -0.267    -17.74
-   CaHCO3+         3.858e-04   3.321e-04    -3.414    -3.479    -0.065    122.73
+   CaHCO3+         3.858e-04   3.321e-04    -3.414    -3.479    -0.065      9.76
    CaCO3           7.698e-06   7.750e-06    -5.114    -5.111     0.003    -14.60
    CaOH+           1.148e-09   9.773e-10    -8.940    -9.010    -0.070     (0)  
 H(0)          1.692e-39
diff --git a/ex14.out b/ex14.out
index 7880b9ae..2331707f 100644
--- a/ex14.out
+++ b/ex14.out
@@ -89,9 +89,9 @@ Initial solution 1.	Brine
 
                                        pH  =   5.713    
                                        pe  =  14.962      Equilibrium with O2(g)
-      Specific Conductance (µS/cm,  25°C)  = 242995
-                          Density (g/cm³)  =   1.21629
-                               Volume (L)  =   1.13700
+      Specific Conductance (µS/cm,  25°C)  = 243037
+                          Density (g/cm³)  =   1.21639
+                               Volume (L)  =   1.13690
                         Viscosity (mPa s)  =   1.95446
                         Activity of water  =   0.785
                  Ionic strength (mol/kgw)  =   7.270e+00
@@ -122,7 +122,7 @@ C(-4)         0.000e+00
    CH4             0.000e+00   0.000e+00  -144.496  -143.769     0.727     35.46
 C(4)          3.960e-03
    MgHCO3+         2.344e-03   1.167e-03    -2.630    -2.933    -0.303      6.01
-   CaHCO3+         8.690e-04   5.263e-04    -3.061    -3.279    -0.218    123.05
+   CaHCO3+         8.690e-04   5.263e-04    -3.061    -3.279    -0.218     10.08
    CO2             3.518e-04   1.062e-03    -3.454    -2.974     0.480     34.43
    HCO3-           3.309e-04   1.914e-04    -3.480    -3.718    -0.238     37.32
    NaHCO3          6.284e-05   1.787e-03    -4.202    -2.748     1.454     31.73
@@ -132,7 +132,7 @@ C(4)          3.960e-03
    (CO2)2          3.882e-09   2.070e-08    -8.411    -7.684     0.727     68.87
 Ca            4.655e-01
    Ca+2            4.643e-01   7.129e-01    -0.333    -0.147     0.186    -13.79
-   CaHCO3+         8.690e-04   5.263e-04    -3.061    -3.279    -0.218    123.05
+   CaHCO3+         8.690e-04   5.263e-04    -3.061    -3.279    -0.218     10.08
    CaSO4           3.227e-04   1.721e-03    -3.491    -2.764     0.727      7.50
    CaCO3           1.041e-06   5.551e-06    -5.983    -5.256     0.727    -14.60
    CaOH+           8.717e-09   4.794e-08    -8.060    -7.319     0.740     (0)  
@@ -249,9 +249,9 @@ Dolomite          0.00   -17.08    -17.08    1.600e+00   1.597e+00  -3.272e-03
 
                                        pH  =   5.720      Charge balance
                                        pe  =  14.955      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  25°C)  = 242932
-                          Density (g/cm³)  =   1.21626
-                               Volume (L)  =   1.13699
+      Specific Conductance (µS/cm,  25°C)  = 242973
+                          Density (g/cm³)  =   1.21636
+                               Volume (L)  =   1.13689
                         Viscosity (mPa s)  =   1.95495
                         Activity of water  =   0.785
                  Ionic strength (mol/kgw)  =   7.270e+00
@@ -282,7 +282,7 @@ C(-4)         0.000e+00
    CH4             0.000e+00   0.000e+00  -144.506  -143.780     0.727     35.46
 C(4)          3.968e-03
    MgHCO3+         2.375e-03   1.183e-03    -2.624    -2.927    -0.303      6.01
-   CaHCO3+         8.569e-04   5.189e-04    -3.067    -3.285    -0.218    123.05
+   CaHCO3+         8.569e-04   5.189e-04    -3.067    -3.285    -0.218     10.08
    CO2             3.437e-04   1.038e-03    -3.464    -2.984     0.480     34.43
    HCO3-           3.286e-04   1.901e-04    -3.483    -3.721    -0.238     37.32
    NaHCO3          6.240e-05   1.775e-03    -4.205    -2.751     1.454     31.73
@@ -292,7 +292,7 @@ C(4)          3.968e-03
    (CO2)2          3.706e-09   1.976e-08    -8.431    -7.704     0.727     68.87
 Ca            4.622e-01
    Ca+2            4.611e-01   7.079e-01    -0.336    -0.150     0.186    -13.79
-   CaHCO3+         8.569e-04   5.189e-04    -3.067    -3.285    -0.218    123.05
+   CaHCO3+         8.569e-04   5.189e-04    -3.067    -3.285    -0.218     10.08
    CaSO4           3.205e-04   1.709e-03    -3.494    -2.767     0.727      7.50
    CaCO3           1.043e-06   5.563e-06    -5.982    -5.255     0.727    -14.60
    CaOH+           8.798e-09   4.838e-08    -8.056    -7.315     0.740     (0)  
@@ -492,7 +492,7 @@ C(-4)         0.000e+00
 C(4)          1.096e-05
    CO2             1.076e-05   1.076e-05    -4.968    -4.968     0.000     34.43
    HCO3-           1.975e-07   1.906e-07    -6.704    -6.720    -0.016     24.58
-   CaHCO3+         1.228e-10   1.185e-10    -9.911    -9.926    -0.015    122.64
+   CaHCO3+         1.228e-10   1.185e-10    -9.911    -9.926    -0.015      9.67
    MgHCO3+         6.872e-11   6.627e-11   -10.163   -10.179    -0.016      5.48
    NaHCO3          1.957e-11   1.958e-11   -10.708   -10.708     0.000     31.73
    (CO2)2          2.126e-12   2.127e-12   -11.672   -11.672     0.000     68.87
@@ -503,7 +503,7 @@ Ca            1.916e-04
    Ca+2            1.860e-04   1.612e-04    -3.731    -3.793    -0.062    -18.14
    CaSO4           5.634e-06   5.635e-06    -5.249    -5.249     0.000      7.50
    CaHSO4+         9.648e-10   9.304e-10    -9.016    -9.031    -0.016     (0)  
-   CaHCO3+         1.228e-10   1.185e-10    -9.911    -9.926    -0.015    122.64
+   CaHCO3+         1.228e-10   1.185e-10    -9.911    -9.926    -0.015      9.67
    CaOH+           1.104e-12   1.065e-12   -11.957   -11.973    -0.016     (0)  
    CaCO3           9.632e-14   9.634e-14   -13.016   -13.016     0.000    -14.60
 Cl            1.337e-04
@@ -627,7 +627,7 @@ C(4)          7.051e-03
    HCO3-           5.875e-03   5.326e-03    -2.231    -2.274    -0.043     24.65
    CO2             1.074e-03   1.076e-03    -2.969    -2.968     0.001     34.43
    MgHCO3+         6.178e-05   5.578e-05    -4.209    -4.254    -0.044      5.53
-   CaHCO3+         2.695e-05   2.447e-05    -4.569    -4.611    -0.042    122.69
+   CaHCO3+         2.695e-05   2.447e-05    -4.569    -4.611    -0.042      9.72
    CaCO3           5.551e-06   5.563e-06    -5.256    -5.255     0.001    -14.60
    CO3-2           4.119e-06   2.780e-06    -5.385    -5.556    -0.171     -3.67
    MgCO3           2.369e-06   2.375e-06    -5.625    -5.624     0.001    -17.09
@@ -635,7 +635,7 @@ C(4)          7.051e-03
    (CO2)2          2.120e-08   2.125e-08    -7.674    -7.673     0.001     68.87
 Ca            1.824e-03
    Ca+2            1.766e-03   1.191e-03    -2.753    -2.924    -0.171    -17.93
-   CaHCO3+         2.695e-05   2.447e-05    -4.569    -4.611    -0.042    122.69
+   CaHCO3+         2.695e-05   2.447e-05    -4.569    -4.611    -0.042      9.72
    CaSO4           2.566e-05   2.572e-05    -4.591    -4.590     0.001      7.50
    CaCO3           5.551e-06   5.563e-06    -5.256    -5.255     0.001    -14.60
    CaOH+           2.435e-09   2.200e-09    -8.613    -8.658    -0.044     (0)  
@@ -1031,7 +1031,7 @@ C(4)          7.050e-03
    HCO3-           5.873e-03   5.324e-03    -2.231    -2.274    -0.043     24.65
    CO2             1.075e-03   1.077e-03    -2.969    -2.968     0.001     34.43
    MgHCO3+         6.263e-05   5.655e-05    -4.203    -4.248    -0.044      5.53
-   CaHCO3+         2.664e-05   2.418e-05    -4.574    -4.616    -0.042    122.69
+   CaHCO3+         2.664e-05   2.418e-05    -4.574    -4.616    -0.042      9.72
    CaCO3           5.481e-06   5.493e-06    -5.261    -5.260     0.001    -14.60
    CO3-2           4.113e-06   2.776e-06    -5.386    -5.557    -0.171     -3.67
    MgCO3           2.400e-06   2.405e-06    -5.620    -5.619     0.001    -17.09
@@ -1039,7 +1039,7 @@ C(4)          7.050e-03
    (CO2)2          2.123e-08   2.128e-08    -7.673    -7.672     0.001     68.87
 Ca            1.803e-03
    Ca+2            1.746e-03   1.178e-03    -2.758    -2.929    -0.171    -17.93
-   CaHCO3+         2.664e-05   2.418e-05    -4.574    -4.616    -0.042    122.69
+   CaHCO3+         2.664e-05   2.418e-05    -4.574    -4.616    -0.042      9.72
    CaSO4           2.536e-05   2.542e-05    -4.596    -4.595     0.001      7.50
    CaCO3           5.481e-06   5.493e-06    -5.261    -5.260     0.001    -14.60
    CaOH+           2.405e-09   2.173e-09    -8.619    -8.663    -0.044     (0)  
diff --git a/ex16.out b/ex16.out
index be43be0f..eceb8f1a 100644
--- a/ex16.out
+++ b/ex16.out
@@ -108,7 +108,7 @@ C(4)          7.828e-04
    CO2             4.542e-04   4.543e-04    -3.343    -3.343     0.000     34.43
    HCO3-           3.283e-04   3.202e-04    -3.484    -3.495    -0.011     24.57
    MgHCO3+         1.003e-07   9.784e-08    -6.999    -7.009    -0.011      5.47
-   CaHCO3+         8.916e-08   8.698e-08    -7.050    -7.061    -0.011    122.63
+   CaHCO3+         8.916e-08   8.698e-08    -7.050    -7.061    -0.011      9.66
    NaHCO3          3.643e-08   3.643e-08    -7.439    -7.438     0.000     31.73
    CO3-2           2.629e-08   2.380e-08    -7.580    -7.623    -0.043     -3.97
    KHCO3           3.904e-09   3.904e-09    -8.408    -8.408     0.000     41.03
@@ -118,7 +118,7 @@ C(4)          7.828e-04
 Ca            7.800e-05
    Ca+2            7.780e-05   7.042e-05    -4.109    -4.152    -0.043    -18.17
    CaSO4           1.111e-07   1.111e-07    -6.954    -6.954     0.000      7.50
-   CaHCO3+         8.916e-08   8.698e-08    -7.050    -7.061    -0.011    122.63
+   CaHCO3+         8.916e-08   8.698e-08    -7.050    -7.061    -0.011      9.66
    CaCO3           2.815e-09   2.815e-09    -8.550    -8.550     0.000    -14.60
    CaOH+           1.899e-11   1.852e-11   -10.721   -10.732    -0.011     (0)  
    CaHSO4+         4.725e-13   4.608e-13   -12.326   -12.337    -0.011     (0)  
@@ -236,7 +236,7 @@ Initial solution 2.
 C(4)          1.200e-03
    HCO3-           8.924e-04   8.574e-04    -3.049    -3.067    -0.017     24.58
    CO2             3.055e-04   3.055e-04    -3.515    -3.515     0.000     34.43
-   CaHCO3+         7.574e-07   7.279e-07    -6.121    -6.138    -0.017    122.64
+   CaHCO3+         7.574e-07   7.279e-07    -6.121    -6.138    -0.017      9.67
    MgHCO3+         6.241e-07   5.992e-07    -6.205    -6.222    -0.018      5.48
    CO3-2           2.978e-07   2.537e-07    -6.526    -6.596    -0.070     -3.92
    NaHCO3          1.855e-07   1.856e-07    -6.732    -6.731     0.000     31.73
@@ -247,7 +247,7 @@ C(4)          1.200e-03
 Ca            2.600e-04
    Ca+2            2.584e-04   2.201e-04    -3.588    -3.657    -0.070    -18.13
    CaSO4           7.926e-07   7.928e-07    -6.101    -6.101     0.000      7.50
-   CaHCO3+         7.574e-07   7.279e-07    -6.121    -6.138    -0.017    122.64
+   CaHCO3+         7.574e-07   7.279e-07    -6.121    -6.138    -0.017      9.67
    CaCO3           9.377e-08   9.380e-08    -7.028    -7.028     0.000    -14.60
    CaOH+           2.400e-10   2.305e-10    -9.620    -9.637    -0.018     (0)  
    CaHSO4+         8.602e-13   8.260e-13   -12.065   -12.083    -0.018     (0)  
diff --git a/ex18.out b/ex18.out
index a049fc33..5237ebd3 100644
--- a/ex18.out
+++ b/ex18.out
@@ -147,7 +147,7 @@ C(4)          4.300e-03
    HCO3-           3.951e-03   3.642e-03    -2.403    -2.439    -0.035     22.89
    CO2             2.987e-04   2.990e-04    -3.525    -3.524     0.000     33.66
    MgHCO3+         3.108e-05   2.857e-05    -4.508    -4.544    -0.037      4.93
-   CaHCO3+         6.407e-06   5.913e-06    -5.193    -5.228    -0.035    121.93
+   CaHCO3+         6.407e-06   5.913e-06    -5.193    -5.228    -0.035      8.96
    CO3-2           5.802e-06   4.190e-06    -5.236    -5.378    -0.141     -6.10
    CaCO3           4.848e-06   4.855e-06    -5.314    -5.314     0.001    -14.66
    MgCO3           2.214e-06   2.217e-06    -5.655    -5.654     0.001    -17.07
@@ -159,7 +159,7 @@ C(4)          4.300e-03
 Ca            1.200e-03
    Ca+2            1.176e-03   8.486e-04    -2.930    -3.071    -0.142    -18.31
    CaSO4           1.298e-05   1.300e-05    -4.887    -4.886     0.001      6.78
-   CaHCO3+         6.407e-06   5.913e-06    -5.193    -5.228    -0.035    121.93
+   CaHCO3+         6.407e-06   5.913e-06    -5.193    -5.228    -0.035      8.96
    CaCO3           4.848e-06   4.855e-06    -5.314    -5.314     0.001    -14.66
    CaOH+           5.433e-09   4.996e-09    -8.265    -8.301    -0.036     (0)  
    CaHSO4+         2.170e-12   1.995e-12   -11.664   -11.700    -0.036     (0)  
@@ -257,8 +257,8 @@ Initial solution 2.	Mysse
                                        pH  =   6.610    
                                        pe  =   0.000    
       Specific Conductance (µS/cm,  63°C)  = 10503
-                          Density (g/cm³)  =   0.98520
-                               Volume (L)  =   1.01942
+                          Density (g/cm³)  =   0.98523
+                               Volume (L)  =   1.01939
                         Viscosity (mPa s)  =   0.45647
                         Activity of water  =   0.999
                  Ionic strength (mol/kgw)  =   7.101e-02
@@ -289,7 +289,7 @@ Initial solution 2.	Mysse
 C(4)          6.870e-03
    HCO3-           4.575e-03   3.644e-03    -2.340    -2.438    -0.099     25.86
    CO2             1.746e-03   1.765e-03    -2.758    -2.753     0.005     36.36
-   CaHCO3+         2.772e-04   2.226e-04    -3.557    -3.653    -0.095    123.62
+   CaHCO3+         2.772e-04   2.226e-04    -3.557    -3.653    -0.095     10.66
    NaHCO3          1.844e-04   1.905e-04    -3.734    -3.720     0.014     31.20
    MgHCO3+         6.093e-05   4.753e-05    -4.215    -4.323    -0.108      6.10
    CaCO3           1.656e-05   1.683e-05    -4.781    -4.774     0.007    -14.51
@@ -302,7 +302,7 @@ C(4)          6.870e-03
 Ca            1.128e-02
    Ca+2            7.821e-03   3.163e-03    -2.107    -2.500    -0.393    -17.58
    CaSO4           3.165e-03   3.217e-03    -2.500    -2.492     0.007      8.42
-   CaHCO3+         2.772e-04   2.226e-04    -3.557    -3.653    -0.095    123.62
+   CaHCO3+         2.772e-04   2.226e-04    -3.557    -3.653    -0.095     10.66
    CaCO3           1.656e-05   1.683e-05    -4.781    -4.774     0.007    -14.51
    CaHSO4+         1.307e-08   1.029e-08    -7.884    -7.988    -0.104     (0)  
    CaOH+           2.712e-09   2.135e-09    -8.567    -8.671    -0.104     (0)  
diff --git a/ex21.out b/ex21.out
index 26fac9cb..61315161 100644
--- a/ex21.out
+++ b/ex21.out
@@ -438,7 +438,7 @@ WARNING: USER_PUNCH: Headings count does not match number of calls to PUNCH.
                                        pe  =  13.120      Equilibrium with O2(g)
       Specific Conductance (µS/cm,  23°C)  = 29069
                           Density (g/cm³)  =   1.01168
-                               Volume (L)  =   0.20147
+                               Volume (L)  =   0.20146
                         Viscosity (mPa s)  =   0.96932
                         Activity of water  =   0.990
                  Ionic strength (mol/kgw)  =   3.633e-01
@@ -465,7 +465,7 @@ C(4)          4.811e-04
    NaHCO3          3.292e-05   3.892e-05    -4.483    -4.410     0.073     31.75
    MgHCO3+         2.266e-05   1.528e-05    -4.645    -4.816    -0.171      5.70
    CO2             1.541e-05   1.628e-05    -4.812    -4.788     0.024     34.33
-   CaHCO3+         9.133e-06   6.615e-06    -5.039    -5.179    -0.140    122.80
+   CaHCO3+         9.133e-06   6.615e-06    -5.039    -5.179    -0.140      9.83
    CaCO3           4.998e-06   5.434e-06    -5.301    -5.265     0.036    -14.61
    MgCO3           2.008e-06   2.184e-06    -5.697    -5.661     0.036    -17.09
    CO3-2           1.949e-06   4.981e-07    -5.710    -6.303    -0.593     -1.75
@@ -476,7 +476,7 @@ C(4)          4.811e-04
 Ca            2.580e-02
    Ca+2            2.429e-02   6.749e-03    -1.615    -2.171    -0.556    -17.03
    CaSO4           1.496e-03   1.626e-03    -2.825    -2.789     0.036      7.42
-   CaHCO3+         9.133e-06   6.615e-06    -5.039    -5.179    -0.140    122.80
+   CaHCO3+         9.133e-06   6.615e-06    -5.039    -5.179    -0.140      9.83
    CaCO3           4.998e-06   5.434e-06    -5.301    -5.265     0.036    -14.61
    CaOH+           6.034e-08   4.414e-08    -7.219    -7.355    -0.136     (0)  
    CaHSO4+         3.568e-10   2.610e-10    -9.448    -9.583    -0.136     (0)  
@@ -515,7 +515,7 @@ S(6)          1.410e-02
    HSO4-           4.398e-09   3.217e-09    -8.357    -8.493    -0.136     40.64
    CaHSO4+         3.568e-10   2.610e-10    -9.448    -9.583    -0.136     (0)  
 Sr            5.050e-04
-   Sr+2            4.726e-04   1.312e-04    -3.325    -3.882    -0.557    -16.74
+   Sr+2            4.726e-04   1.312e-04    -3.325    -3.882    -0.557    -16.75
    SrSO4           3.160e-05   3.436e-05    -4.500    -4.464     0.036     24.16
    SrHCO3+         7.330e-07   5.211e-07    -6.135    -6.283    -0.148     (0)  
    SrCO3           3.617e-08   3.932e-08    -7.442    -7.405     0.036    -14.14
diff --git a/ex3.out b/ex3.out
index ff959210..ef1a7797 100644
--- a/ex3.out
+++ b/ex3.out
@@ -148,13 +148,13 @@ C(-4)         1.394e-25
 C(4)          3.576e-03
    HCO3-           3.212e-03   2.987e-03    -2.493    -2.525    -0.032     24.62
    CO2             3.400e-04   3.403e-04    -3.469    -3.468     0.000     34.43
-   CaHCO3+         1.483e-05   1.380e-05    -4.829    -4.860    -0.031    122.67
+   CaHCO3+         1.483e-05   1.380e-05    -4.829    -4.860    -0.031      9.70
    CaCO3           5.557e-06   5.563e-06    -5.255    -5.255     0.000    -14.60
    CO3-2           3.697e-06   2.765e-06    -5.432    -5.558    -0.126     -3.79
    (CO2)2          2.123e-09   2.125e-09    -8.673    -8.673     0.000     68.87
 Ca            1.623e-03
    Ca+2            1.602e-03   1.198e-03    -2.795    -2.922    -0.126    -18.02
-   CaHCO3+         1.483e-05   1.380e-05    -4.829    -4.860    -0.031    122.67
+   CaHCO3+         1.483e-05   1.380e-05    -4.829    -4.860    -0.031      9.70
    CaCO3           5.557e-06   5.563e-06    -5.255    -5.255     0.000    -14.60
    CaOH+           4.227e-09   3.923e-09    -8.374    -8.406    -0.032     (0)  
 H(0)          5.084e-15
@@ -261,7 +261,7 @@ C(4)          2.238e-03
    MgCO3           9.524e-05   1.111e-04    -4.021    -3.954     0.067    -17.09
    CO3-2           3.889e-05   8.104e-06    -4.410    -5.091    -0.681     -0.52
    CaCO3           2.908e-05   3.393e-05    -4.536    -4.469     0.067    -14.60
-   CaHCO3+         1.446e-05   1.001e-05    -4.840    -5.000    -0.160    122.92
+   CaHCO3+         1.446e-05   1.001e-05    -4.840    -5.000    -0.160      9.96
    CO2             1.299e-05   1.438e-05    -4.886    -4.842     0.044     34.43
    KHCO3           2.970e-06   3.013e-06    -5.527    -5.521     0.006     41.03
    (CO2)2          3.254e-12   3.798e-12   -11.488   -11.420     0.067     68.87
@@ -269,7 +269,7 @@ Ca            1.066e-02
    Ca+2            9.964e-03   2.493e-03    -2.002    -2.603    -0.602    -16.70
    CaSO4           6.537e-04   7.628e-04    -3.185    -3.118     0.067      7.50
    CaCO3           2.908e-05   3.393e-05    -4.536    -4.469     0.067    -14.60
-   CaHCO3+         1.446e-05   1.001e-05    -4.840    -5.000    -0.160    122.92
+   CaHCO3+         1.446e-05   1.001e-05    -4.840    -5.000    -0.160      9.96
    CaOH+           9.020e-08   6.732e-08    -7.045    -7.172    -0.127     (0)  
    CaHSO4+         4.048e-11   3.021e-11   -10.393   -10.520    -0.127     (0)  
 Cl            5.657e-01
@@ -391,7 +391,7 @@ Mixture 1.
                                        pH  =   7.327      Charge balance
                                        pe  =  10.559      Adjusted to redox equilibrium
       Specific Conductance (µS/cm,  25°C)  = 18310
-                          Density (g/cm³)  =   1.00526
+                          Density (g/cm³)  =   1.00527
                                Volume (L)  =   1.00578
                         Viscosity (mPa s)  =   0.91375
                         Activity of water  =   0.994
@@ -421,7 +421,7 @@ C(4)          3.175e-03
    CO2             2.010e-04   2.074e-04    -3.697    -3.683     0.014     34.43
    NaHCO3          1.640e-04   1.804e-04    -3.785    -3.744     0.041     31.73
    MgHCO3+         1.611e-04   1.153e-04    -3.793    -3.938    -0.145      5.72
-   CaHCO3+         1.284e-05   9.686e-06    -4.892    -5.014    -0.122    122.85
+   CaHCO3+         1.284e-05   9.686e-06    -4.892    -5.014    -0.122      9.88
    MgCO3           8.919e-06   9.354e-06    -5.050    -5.029     0.021    -17.09
    CO3-2           6.313e-06   1.935e-06    -5.200    -5.713    -0.514     -2.19
    CaCO3           4.001e-06   4.196e-06    -5.398    -5.377     0.021    -14.60
@@ -430,7 +430,7 @@ C(4)          3.175e-03
 Ca            4.334e-03
    Ca+2            4.054e-03   1.291e-03    -2.392    -2.889    -0.497    -17.20
    CaSO4           2.639e-04   2.767e-04    -3.579    -3.558     0.021      7.50
-   CaHCO3+         1.284e-05   9.686e-06    -4.892    -5.014    -0.122    122.85
+   CaHCO3+         1.284e-05   9.686e-06    -4.892    -5.014    -0.122      9.88
    CaCO3           4.001e-06   4.196e-06    -5.398    -5.377     0.021    -14.60
    CaOH+           6.063e-09   4.517e-09    -8.217    -8.345    -0.128     (0)  
    CaHSO4+         1.151e-10   8.576e-11    -9.939   -10.067    -0.128     (0)  
@@ -566,7 +566,7 @@ Dolomite          0.00   -17.08    -17.08    1.000e+01   1.001e+01   7.786e-03
                                        pe  =  10.928      Adjusted to redox equilibrium
       Specific Conductance (µS/cm,  25°C)  = 18478
                           Density (g/cm³)  =   1.00533
-                               Volume (L)  =   1.00583
+                               Volume (L)  =   1.00582
                         Viscosity (mPa s)  =   0.91253
                         Activity of water  =   0.994
                  Ionic strength (mol/kgw)  =   2.071e-01
@@ -595,7 +595,7 @@ C(4)          3.016e-03
    CO2             3.502e-04   3.614e-04    -3.456    -3.442     0.014     34.43
    NaHCO3          1.500e-04   1.650e-04    -3.824    -3.782     0.041     31.73
    MgHCO3+         7.783e-05   5.571e-05    -4.109    -4.254    -0.145      5.72
-   CaHCO3+         3.239e-05   2.444e-05    -4.490    -4.612    -0.122    122.85
+   CaHCO3+         3.239e-05   2.444e-05    -4.490    -4.612    -0.122      9.88
    CaCO3           5.304e-06   5.563e-06    -5.275    -5.255     0.021    -14.60
    CO3-2           3.038e-06   9.308e-07    -5.517    -6.031    -0.514     -2.19
    MgCO3           2.264e-06   2.375e-06    -5.645    -5.624     0.021    -17.09
@@ -604,7 +604,7 @@ C(4)          3.016e-03
 Ca            1.196e-02
    Ca+2            1.118e-02   3.558e-03    -1.952    -2.449    -0.497    -17.20
    CaSO4           7.475e-04   7.840e-04    -3.126    -3.106     0.021      7.50
-   CaHCO3+         3.239e-05   2.444e-05    -4.490    -4.612    -0.122    122.85
+   CaHCO3+         3.239e-05   2.444e-05    -4.490    -4.612    -0.122      9.88
    CaCO3           5.304e-06   5.563e-06    -5.275    -5.255     0.021    -14.60
    CaOH+           8.781e-09   6.542e-09    -8.056    -8.184    -0.128     (0)  
    CaHSO4+         6.206e-10   4.624e-10    -9.207    -9.335    -0.128     (0)  
@@ -767,7 +767,7 @@ C(4)          3.221e-03
    NaHCO3          1.684e-04   1.852e-04    -3.774    -3.732     0.041     31.73
    MgHCO3+         1.653e-04   1.183e-04    -3.782    -3.927    -0.145      5.72
    CO2             1.615e-04   1.666e-04    -3.792    -3.778     0.014     34.43
-   CaHCO3+         1.332e-05   1.005e-05    -4.876    -4.998    -0.122    122.85
+   CaHCO3+         1.332e-05   1.005e-05    -4.876    -4.998    -0.122      9.88
    MgCO3           1.170e-05   1.227e-05    -4.932    -4.911     0.021    -17.09
    CO3-2           8.287e-06   2.540e-06    -5.082    -5.595    -0.514     -2.19
    CaCO3           5.304e-06   5.563e-06    -5.275    -5.255     0.021    -14.60
@@ -776,7 +776,7 @@ C(4)          3.221e-03
 Ca            4.380e-03
    Ca+2            4.095e-03   1.304e-03    -2.388    -2.885    -0.497    -17.20
    CaSO4           2.664e-04   2.794e-04    -3.574    -3.554     0.021      7.50
-   CaHCO3+         1.332e-05   1.005e-05    -4.876    -4.998    -0.122    122.85
+   CaHCO3+         1.332e-05   1.005e-05    -4.876    -4.998    -0.122      9.88
    CaCO3           5.304e-06   5.563e-06    -5.275    -5.255     0.021    -14.60
    CaOH+           7.828e-09   5.832e-09    -8.106    -8.234    -0.128     (0)  
    CaHSO4+         9.093e-11   6.775e-11   -10.041   -10.169    -0.128     (0)  
diff --git a/ex4.out b/ex4.out
index 274885d9..d9683df9 100644
--- a/ex4.out
+++ b/ex4.out
@@ -103,7 +103,7 @@ Initial solution 1.	Precipitation from Central Oklahoma
 C(4)          1.091e-05
    CO2             1.076e-05   1.076e-05    -4.968    -4.968     0.000     34.43
    HCO3-           1.530e-07   1.513e-07    -6.815    -6.820    -0.005     24.56
-   CaHCO3+         5.402e-12   5.344e-12   -11.267   -11.272    -0.005    122.62
+   CaHCO3+         5.402e-12   5.344e-12   -11.267   -11.272    -0.005      9.65
    MgHCO3+         3.022e-12   2.989e-12   -11.520   -11.524    -0.005      5.46
    (CO2)2          2.125e-12   2.125e-12   -11.673   -11.673     0.000     68.87
    NaHCO3          7.995e-13   7.995e-13   -12.097   -12.097     0.000     31.73
@@ -114,7 +114,7 @@ C(4)          1.091e-05
 Ca            9.581e-06
    Ca+2            9.560e-06   9.153e-06    -5.020    -5.038    -0.019    -18.22
    CaSO4           2.098e-08   2.098e-08    -7.678    -7.678     0.000      7.50
-   CaHCO3+         5.402e-12   5.344e-12   -11.267   -11.272    -0.005    122.62
+   CaHCO3+         5.402e-12   5.344e-12   -11.267   -11.272    -0.005      9.65
    CaHSO4+         4.408e-12   4.361e-12   -11.356   -11.360    -0.005     (0)  
    CaOH+           4.856e-14   4.804e-14   -13.314   -13.318    -0.005     (0)  
    CaCO3           3.451e-15   3.451e-15   -14.462   -14.462     0.000    -14.60
@@ -136,7 +136,7 @@ Mg            1.769e-06
    MgCO3           3.616e-16   3.616e-16   -15.442   -15.442     0.000    -17.09
 N(-3)         1.485e-05
    NH4+            1.485e-05   1.468e-05    -4.828    -4.833    -0.005     17.87
-   NH4SO4-         3.111e-09   3.077e-09    -8.507    -8.512    -0.005    -14.54
+   NH4SO4-         3.118e-09   3.084e-09    -8.506    -8.511    -0.005    -14.54
    NH3             2.646e-10   2.646e-10    -9.577    -9.577     0.000     24.42
 N(5)          1.692e-05
    NO3-            1.692e-05   1.674e-05    -4.772    -4.776    -0.005     29.47
@@ -151,7 +151,7 @@ S(6)          1.353e-05
    HSO4-           4.006e-08   3.963e-08    -7.397    -7.402    -0.005     40.26
    CaSO4           2.098e-08   2.098e-08    -7.678    -7.678     0.000      7.50
    MgSO4           5.696e-09   5.697e-09    -8.244    -8.244     0.000     -7.92
-   NH4SO4-         3.111e-09   3.077e-09    -8.507    -8.512    -0.005    -14.54
+   NH4SO4-         3.118e-09   3.084e-09    -8.506    -8.511    -0.005    -14.54
    NaSO4-          1.286e-09   1.273e-09    -8.891    -8.895    -0.005    -24.48
    KSO4-           1.805e-10   1.786e-10    -9.744    -9.748    -0.005     14.12
    CaHSO4+         4.408e-12   4.361e-12   -11.356   -11.360    -0.005     (0)  
@@ -253,7 +253,7 @@ C(4)          2.182e-04
    CO2             2.180e-04   2.181e-04    -3.661    -3.661     0.000     34.43
    HCO3-           1.425e-07   1.365e-07    -6.846    -6.865    -0.019     24.59
    (CO2)2          8.728e-10   8.731e-10    -9.059    -9.059     0.000     68.87
-   CaHCO3+         8.591e-11   8.233e-11   -10.066   -10.084    -0.019    122.64
+   CaHCO3+         8.591e-11   8.233e-11   -10.066   -10.084    -0.019      9.68
    MgHCO3+         4.754e-11   4.551e-11   -10.323   -10.342    -0.019      5.48
    NaHCO3          1.390e-11   1.391e-11   -10.857   -10.857     0.000     31.73
    KHCO3           1.071e-12   1.071e-12   -11.970   -11.970     0.000     41.03
@@ -264,7 +264,7 @@ Ca            1.916e-04
    Ca+2            1.857e-04   1.564e-04    -3.731    -3.806    -0.075    -18.12
    CaSO4           5.792e-06   5.795e-06    -5.237    -5.237     0.000      7.50
    CaHSO4+         2.828e-08   2.707e-08    -7.549    -7.568    -0.019     (0)  
-   CaHCO3+         8.591e-11   8.233e-11   -10.066   -10.084    -0.019    122.64
+   CaHCO3+         8.591e-11   8.233e-11   -10.066   -10.084    -0.019      9.68
    CaOH+           3.814e-14   3.651e-14   -13.419   -13.438    -0.019     (0)  
    CaCO3           2.365e-15   2.366e-15   -14.626   -14.626     0.000    -14.60
 Cl            1.331e-04
@@ -285,7 +285,7 @@ Mg            3.536e-05
    MgCO3           2.448e-16   2.449e-16   -15.611   -15.611     0.000    -17.09
 N(-3)         0.000e+00
    NH4+            0.000e+00   0.000e+00   -48.437   -48.457    -0.019     17.90
-   NH4SO4-         0.000e+00   0.000e+00   -50.907   -50.927    -0.019     -5.79
+   NH4SO4-         0.000e+00   0.000e+00   -50.906   -50.926    -0.019     -5.79
    NH3             0.000e+00   0.000e+00   -54.553   -54.553     0.000     24.42
 N(0)          4.751e-04
    N2              2.375e-04   2.376e-04    -3.624    -3.624     0.000     29.29
@@ -313,7 +313,7 @@ S(6)          2.706e-04
    KSO4-           5.808e-08   5.568e-08    -7.236    -7.254    -0.018     14.15
    CaHSO4+         2.828e-08   2.707e-08    -7.549    -7.568    -0.019     (0)  
    Mg(SO4)2-2      1.263e-09   1.067e-09    -8.899    -8.972    -0.073     -2.63
-   NH4SO4-         0.000e+00   0.000e+00   -50.907   -50.927    -0.019     -5.79
+   NH4SO4-         0.000e+00   0.000e+00   -50.906   -50.926    -0.019     -5.79
 
 ------------------------------Saturation indices-------------------------------
 
@@ -423,7 +423,7 @@ C(4)          2.182e-04
    CO2             2.180e-04   2.181e-04    -3.661    -3.661     0.000     34.43
    HCO3-           1.425e-07   1.365e-07    -6.846    -6.865    -0.019     24.59
    (CO2)2          8.728e-10   8.731e-10    -9.059    -9.059     0.000     68.87
-   CaHCO3+         8.591e-11   8.233e-11   -10.066   -10.084    -0.019    122.64
+   CaHCO3+         8.591e-11   8.233e-11   -10.066   -10.084    -0.019      9.68
    MgHCO3+         4.754e-11   4.551e-11   -10.323   -10.342    -0.019      5.48
    NaHCO3          1.390e-11   1.391e-11   -10.857   -10.857     0.000     31.73
    KHCO3           1.071e-12   1.071e-12   -11.970   -11.970     0.000     41.03
@@ -434,7 +434,7 @@ Ca            1.916e-04
    Ca+2            1.857e-04   1.564e-04    -3.731    -3.806    -0.075    -18.12
    CaSO4           5.792e-06   5.795e-06    -5.237    -5.237     0.000      7.50
    CaHSO4+         2.828e-08   2.707e-08    -7.549    -7.568    -0.019     (0)  
-   CaHCO3+         8.591e-11   8.233e-11   -10.066   -10.084    -0.019    122.64
+   CaHCO3+         8.591e-11   8.233e-11   -10.066   -10.084    -0.019      9.68
    CaOH+           3.814e-14   3.651e-14   -13.419   -13.438    -0.019     (0)  
    CaCO3           2.365e-15   2.366e-15   -14.626   -14.626     0.000    -14.60
 Cl            1.331e-04
@@ -455,7 +455,7 @@ Mg            3.536e-05
    MgCO3           2.448e-16   2.449e-16   -15.611   -15.611     0.000    -17.09
 N(-3)         0.000e+00
    NH4+            0.000e+00   0.000e+00   -48.437   -48.457    -0.019     17.90
-   NH4SO4-         0.000e+00   0.000e+00   -50.907   -50.927    -0.019     -5.79
+   NH4SO4-         0.000e+00   0.000e+00   -50.906   -50.926    -0.019     -5.79
    NH3             0.000e+00   0.000e+00   -54.553   -54.553     0.000     24.42
 N(0)          4.751e-04
    N2              2.375e-04   2.376e-04    -3.624    -3.624     0.000     29.29
@@ -483,7 +483,7 @@ S(6)          2.706e-04
    KSO4-           5.808e-08   5.568e-08    -7.236    -7.254    -0.018     14.15
    CaHSO4+         2.828e-08   2.707e-08    -7.549    -7.568    -0.019     (0)  
    Mg(SO4)2-2      1.263e-09   1.067e-09    -8.899    -8.972    -0.073     -2.63
-   NH4SO4-         0.000e+00   0.000e+00   -50.907   -50.927    -0.019     -5.79
+   NH4SO4-         0.000e+00   0.000e+00   -50.906   -50.926    -0.019     -5.79
 
 ------------------------------Saturation indices-------------------------------
 
diff --git a/ex5.out b/ex5.out
index c19862ef..1bdef19e 100644
--- a/ex5.out
+++ b/ex5.out
@@ -194,14 +194,14 @@ C(4)          9.756e-04
    CO2             1.076e-05   1.076e-05    -4.968    -4.968     0.000     34.43
    CO3-2           9.583e-06   8.099e-06    -5.019    -5.092    -0.073     -3.91
    CaCO3           5.561e-06   5.563e-06    -5.255    -5.255     0.000    -14.60
-   CaHCO3+         1.495e-06   1.434e-06    -5.825    -5.843    -0.018    122.64
+   CaHCO3+         1.495e-06   1.434e-06    -5.825    -5.843    -0.018      9.67
    FeCO3           2.597e-09   2.598e-09    -8.585    -8.585     0.000     (0)  
    FeHCO3+         1.269e-09   1.216e-09    -8.897    -8.915    -0.019     (0)  
    (CO2)2          2.125e-12   2.125e-12   -11.673   -11.673     0.000     68.87
 Ca            4.910e-04
    Ca+2            4.840e-04   4.089e-04    -3.315    -3.388    -0.073    -18.12
    CaCO3           5.561e-06   5.563e-06    -5.255    -5.255     0.000    -14.60
-   CaHCO3+         1.495e-06   1.434e-06    -5.825    -5.843    -0.018    122.64
+   CaHCO3+         1.495e-06   1.434e-06    -5.825    -5.843    -0.018      9.67
    CaOH+           1.345e-08   1.289e-08    -7.871    -7.890    -0.019     (0)  
    CaSO4           3.487e-09   3.488e-09    -8.458    -8.457     0.000      7.50
    CaHSO4+         1.260e-16   1.207e-16   -15.900   -15.918    -0.019     (0)  
@@ -355,7 +355,7 @@ C(4)          7.789e-04
    CO2             1.075e-05   1.076e-05    -4.968    -4.968     0.000     34.43
    CO3-2           6.329e-06   4.905e-06    -5.199    -5.309    -0.111     -3.82
    CaCO3           5.559e-06   5.563e-06    -5.255    -5.255     0.000    -14.60
-   CaHCO3+         1.962e-06   1.842e-06    -5.707    -5.735    -0.027    122.66
+   CaHCO3+         1.962e-06   1.842e-06    -5.707    -5.735    -0.027      9.69
    NaHCO3          2.864e-07   2.869e-07    -6.543    -6.542     0.001     31.73
    FeCO3           7.348e-10   7.354e-10    -9.134    -9.133     0.000     (0)  
    FeHCO3+         4.720e-10   4.422e-10    -9.326    -9.354    -0.028     (0)  
@@ -364,7 +364,7 @@ Ca            9.242e-04
    Ca+2            8.716e-04   6.752e-04    -3.060    -3.171    -0.111    -18.05
    CaSO4           4.502e-05   4.506e-05    -4.347    -4.346     0.000      7.50
    CaCO3           5.559e-06   5.563e-06    -5.255    -5.255     0.000    -14.60
-   CaHCO3+         1.962e-06   1.842e-06    -5.707    -5.735    -0.027    122.66
+   CaHCO3+         1.962e-06   1.842e-06    -5.707    -5.735    -0.027      9.69
    CaOH+           1.768e-08   1.656e-08    -7.753    -7.781    -0.028     (0)  
    CaHSO4+         2.139e-12   2.003e-12   -11.670   -11.698    -0.028     (0)  
 Cl            5.000e-04
@@ -535,7 +535,7 @@ C(4)          5.312e-04
    HCO3-           5.077e-04   4.556e-04    -3.294    -3.341    -0.047     24.66
    CO2             1.074e-05   1.076e-05    -4.969    -4.968     0.001     34.43
    CaCO3           5.548e-06   5.563e-06    -5.256    -5.255     0.001    -14.60
-   CaHCO3+         3.182e-06   2.861e-06    -5.497    -5.543    -0.046    122.70
+   CaHCO3+         3.182e-06   2.861e-06    -5.497    -5.543    -0.046      9.73
    CO3-2           3.139e-06   2.034e-06    -5.503    -5.692    -0.188     -3.63
    NaHCO3          8.629e-07   8.678e-07    -6.064    -6.062     0.002     31.73
    FeHCO3+         5.724e-10   5.115e-10    -9.242    -9.291    -0.049     (0)  
@@ -545,7 +545,7 @@ Ca            2.932e-03
    Ca+2            2.514e-03   1.628e-03    -2.600    -2.788    -0.189    -17.90
    CaSO4           4.092e-04   4.104e-04    -3.388    -3.387     0.001      7.50
    CaCO3           5.548e-06   5.563e-06    -5.256    -5.255     0.001    -14.60
-   CaHCO3+         3.182e-06   2.861e-06    -5.497    -5.543    -0.046    122.70
+   CaHCO3+         3.182e-06   2.861e-06    -5.497    -5.543    -0.046      9.73
    CaOH+           2.878e-08   2.572e-08    -7.541    -7.590    -0.049     (0)  
    CaHSO4+         3.171e-11   2.833e-11   -10.499   -10.548    -0.049     (0)  
 Cl            2.500e-03
@@ -716,7 +716,7 @@ C(4)          4.402e-04
    HCO3-           4.163e-04   3.623e-04    -3.381    -3.441    -0.060     24.70
    CO2             1.072e-05   1.076e-05    -4.970    -4.968     0.001     34.43
    CaCO3           5.535e-06   5.563e-06    -5.257    -5.255     0.002    -14.60
-   CaHCO3+         4.119e-06   3.596e-06    -5.385    -5.444    -0.059    122.72
+   CaHCO3+         4.119e-06   3.596e-06    -5.385    -5.444    -0.059      9.75
    CO3-2           2.242e-06   1.287e-06    -5.649    -5.890    -0.241     -3.47
    NaHCO3          1.305e-06   1.319e-06    -5.884    -5.880     0.004     31.73
    FeHCO3+         6.547e-10   5.664e-10    -9.184    -9.247    -0.063     (0)  
@@ -726,7 +726,7 @@ Ca            5.553e-03
    Ca+2            4.485e-03   2.573e-03    -2.348    -2.590    -0.241    -17.79
    CaSO4           1.058e-03   1.064e-03    -2.975    -2.973     0.002      7.50
    CaCO3           5.535e-06   5.563e-06    -5.257    -5.255     0.002    -14.60
-   CaHCO3+         4.119e-06   3.596e-06    -5.385    -5.444    -0.059    122.72
+   CaHCO3+         4.119e-06   3.596e-06    -5.385    -5.444    -0.059      9.75
    CaOH+           3.737e-08   3.233e-08    -7.427    -7.490    -0.063     (0)  
    CaHSO4+         1.067e-10   9.230e-11    -9.972   -10.035    -0.063     (0)  
 Cl            5.000e-03
@@ -896,7 +896,7 @@ C(-4)         1.646e-14
 C(4)          3.341e-04
    HCO3-           3.078e-04   2.519e-04    -3.512    -3.599    -0.087     24.82
    CO2             1.066e-05   1.076e-05    -4.972    -4.968     0.004     34.43
-   CaHCO3+         6.277e-06   5.170e-06    -5.202    -5.286    -0.084    122.77
+   CaHCO3+         6.277e-06   5.170e-06    -5.202    -5.286    -0.084      9.80
    CaCO3           5.487e-06   5.563e-06    -5.261    -5.255     0.006    -14.60
    NaHCO3          2.424e-06   2.492e-06    -5.615    -5.603     0.012     31.73
    CO3-2           1.388e-06   6.223e-07    -5.858    -6.206    -0.348     -3.08
@@ -906,7 +906,7 @@ C(4)          3.341e-04
 Ca            1.617e-02
    Ca+2            1.182e-02   5.322e-03    -1.927    -2.274    -0.347    -17.57
    CaSO4           4.337e-03   4.397e-03    -2.363    -2.357     0.006      7.50
-   CaHCO3+         6.277e-06   5.170e-06    -5.202    -5.286    -0.084    122.77
+   CaHCO3+         6.277e-06   5.170e-06    -5.202    -5.286    -0.084      9.80
    CaCO3           5.487e-06   5.563e-06    -5.261    -5.255     0.006    -14.60
    CaOH+           5.734e-08   4.648e-08    -7.242    -7.333    -0.091     (0)  
    CaHSO4+         6.768e-10   5.486e-10    -9.170    -9.261    -0.091     (0)  
@@ -1077,7 +1077,7 @@ C(-4)         1.539e-14
 C(4)          3.317e-04
    HCO3-           3.038e-04   2.448e-04    -3.517    -3.611    -0.094     24.86
    CO2             1.064e-05   1.076e-05    -4.973    -4.968     0.005     34.43
-   CaHCO3+         6.550e-06   5.318e-06    -5.184    -5.274    -0.090    122.78
+   CaHCO3+         6.550e-06   5.318e-06    -5.184    -5.274    -0.090      9.81
    CaCO3           5.469e-06   5.563e-06    -5.262    -5.255     0.007    -14.60
    NaHCO3          3.843e-06   3.977e-06    -5.415    -5.400     0.015     31.73
    CO3-2           1.394e-06   5.880e-07    -5.856    -6.231    -0.375     -2.97
@@ -1087,7 +1087,7 @@ C(4)          3.317e-04
 Ca            1.786e-02
    Ca+2            1.327e-02   5.632e-03    -1.877    -2.249    -0.372    -17.52
    CaSO4           4.585e-03   4.664e-03    -2.339    -2.331     0.007      7.50
-   CaHCO3+         6.550e-06   5.318e-06    -5.184    -5.274    -0.090    122.78
+   CaHCO3+         6.550e-06   5.318e-06    -5.184    -5.274    -0.090      9.81
    CaCO3           5.469e-06   5.563e-06    -5.262    -5.255     0.007    -14.60
    CaOH+           5.990e-08   4.781e-08    -7.223    -7.320    -0.098     (0)  
    CaHSO4+         7.500e-10   5.986e-10    -9.125    -9.223    -0.098     (0)  
diff --git a/ex7.out b/ex7.out
index c2e715a7..710cbcc1 100644
--- a/ex7.out
+++ b/ex7.out
@@ -172,13 +172,13 @@ C(-4)         4.428e-25
 C(4)          5.972e-03
    HCO3-           4.857e-03   4.452e-03    -2.314    -2.351    -0.038     24.63
    CO2             1.075e-03   1.076e-03    -2.969    -2.968     0.000     34.43
-   CaHCO3+         3.189e-05   2.927e-05    -4.496    -4.534    -0.037    122.68
+   CaHCO3+         3.189e-05   2.927e-05    -4.496    -4.534    -0.037      9.71
    CaCO3           5.554e-06   5.563e-06    -5.255    -5.255     0.001    -14.60
    CO3-2           2.752e-06   1.943e-06    -5.560    -5.711    -0.151     -3.73
    (CO2)2          2.121e-08   2.125e-08    -7.673    -7.673     0.001     68.87
 Ca            2.453e-03
    Ca+2            2.415e-03   1.704e-03    -2.617    -2.768    -0.151    -17.97
-   CaHCO3+         3.189e-05   2.927e-05    -4.496    -4.534    -0.037    122.68
+   CaHCO3+         3.189e-05   2.927e-05    -4.496    -4.534    -0.037      9.71
    CaCO3           5.554e-06   5.563e-06    -5.255    -5.255     0.001    -14.60
    CaOH+           2.879e-09   2.632e-09    -8.541    -8.580    -0.039     (0)  
 H(0)          5.087e-15
@@ -296,8 +296,8 @@ Reaction 1.
                                        pH  =   6.829      Charge balance
                                        pe  =  -3.721      Adjusted to redox equilibrium
       Specific Conductance (µS/cm,  25°C)  = 459
-                          Density (g/cm³)  =   0.99737
-                               Volume (L)  =   1.00307
+                          Density (g/cm³)  =   0.99738
+                               Volume (L)  =   1.00306
                         Viscosity (mPa s)  =   0.89504
                         Activity of water  =   1.000
                  Ionic strength (mol/kgw)  =   7.354e-03
@@ -325,14 +325,14 @@ C(-4)         5.001e-04
 C(4)          6.472e-03
    HCO3-           4.931e-03   4.518e-03    -2.307    -2.345    -0.038     24.63
    CO2             1.503e-03   1.504e-03    -2.823    -2.823     0.000     34.43
-   CaHCO3+         3.232e-05   2.966e-05    -4.490    -4.528    -0.037    122.68
-   CaCO3           4.086e-06   4.093e-06    -5.389    -5.388     0.001    -14.60
+   CaHCO3+         3.234e-05   2.967e-05    -4.490    -4.528    -0.037      9.71
+   CaCO3           4.086e-06   4.092e-06    -5.389    -5.388     0.001    -14.60
    CO3-2           2.030e-06   1.431e-06    -5.692    -5.844    -0.152     -3.72
    (CO2)2          4.147e-08   4.154e-08    -7.382    -7.382     0.001     68.87
 Ca            2.453e-03
-   Ca+2            2.417e-03   1.702e-03    -2.617    -2.769    -0.152    -17.97
-   CaHCO3+         3.232e-05   2.966e-05    -4.490    -4.528    -0.037    122.68
-   CaCO3           4.086e-06   4.093e-06    -5.389    -5.388     0.001    -14.60
+   Ca+2            2.416e-03   1.702e-03    -2.617    -2.769    -0.152    -17.97
+   CaHCO3+         3.234e-05   2.967e-05    -4.490    -4.528    -0.037      9.71
+   CaCO3           4.086e-06   4.092e-06    -5.389    -5.388     0.001    -14.60
    CaOH+           2.088e-09   1.908e-09    -8.680    -8.720    -0.039     (0)  
 H(0)          8.575e-10
    H2              4.288e-10   4.295e-10    -9.368    -9.367     0.001     28.61
@@ -431,20 +431,20 @@ C(-4)         1.000e-03
 C(4)          6.972e-03
    HCO3-           5.003e-03   4.582e-03    -2.301    -2.339    -0.038     24.63
    CO2             1.932e-03   1.934e-03    -2.714    -2.714     0.000     34.43
-   CaHCO3+         3.275e-05   3.004e-05    -4.485    -4.522    -0.038    122.68
+   CaHCO3+         3.277e-05   3.005e-05    -4.485    -4.522    -0.038      9.71
    CaCO3           3.265e-06   3.271e-06    -5.486    -5.485     0.001    -14.60
    CO3-2           1.627e-06   1.145e-06    -5.789    -5.941    -0.152     -3.72
    (CO2)2          6.852e-08   6.864e-08    -7.164    -7.163     0.001     68.87
 Ca            2.453e-03
    Ca+2            2.417e-03   1.700e-03    -2.617    -2.770    -0.153    -17.97
-   CaHCO3+         3.275e-05   3.004e-05    -4.485    -4.522    -0.038    122.68
+   CaHCO3+         3.277e-05   3.005e-05    -4.485    -4.522    -0.038      9.71
    CaCO3           3.265e-06   3.271e-06    -5.486    -5.485     0.001    -14.60
    CaOH+           1.646e-09   1.503e-09    -8.784    -8.823    -0.039     (0)  
 H(0)          9.577e-10
    H2              4.789e-10   4.797e-10    -9.320    -9.319     0.001     28.61
 N(-3)         1.398e-04
    NH4+            1.394e-04   1.268e-04    -3.856    -3.897    -0.041     (0)  
-   NH3             3.844e-07   3.850e-07    -6.415    -6.414     0.001     (0)  
+   NH3             3.844e-07   3.850e-07    -6.415    -6.415     0.001     (0)  
 N(0)          2.470e-07
    N2              1.235e-07   1.237e-07    -6.908    -6.908     0.001     29.29
 N(3)          0.000e+00
@@ -520,7 +520,7 @@ Reaction 1.
                            Pressure (atm)  =  1.10
                   Electrical balance (eq)  =  -1.216e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  15
+                               Iterations  =  16
                                   Total H  = 1.110191e+02
                                   Total O  = 5.552361e+01
 
@@ -537,13 +537,13 @@ C(-4)         1.500e-03
 C(4)          7.472e-03
    HCO3-           5.074e-03   4.646e-03    -2.295    -2.333    -0.038     24.63
    CO2             2.361e-03   2.364e-03    -2.627    -2.626     0.000     34.43
-   CaHCO3+         3.317e-05   3.041e-05    -4.479    -4.517    -0.038    122.68
+   CaHCO3+         3.318e-05   3.042e-05    -4.479    -4.517    -0.038      9.71
    CaCO3           2.742e-06   2.747e-06    -5.562    -5.561     0.001    -14.60
    CO3-2           1.370e-06   9.631e-07    -5.863    -6.016    -0.153     -3.72
    (CO2)2          1.024e-07   1.025e-07    -6.990    -6.989     0.001     68.87
 Ca            2.453e-03
    Ca+2            2.417e-03   1.698e-03    -2.617    -2.770    -0.153    -17.97
-   CaHCO3+         3.317e-05   3.041e-05    -4.479    -4.517    -0.038    122.68
+   CaHCO3+         3.318e-05   3.042e-05    -4.479    -4.517    -0.038      9.71
    CaCO3           2.742e-06   2.747e-06    -5.562    -5.561     0.001    -14.60
    CaOH+           1.364e-09   1.245e-09    -8.865    -8.905    -0.039     (0)  
 H(0)          1.008e-09
@@ -657,13 +657,13 @@ C(-4)         1.550e-03
 C(4)          7.935e-03
    HCO3-           5.144e-03   4.708e-03    -2.289    -2.327    -0.038     24.63
    CO2             2.753e-03   2.757e-03    -2.560    -2.560     0.000     34.43
-   CaHCO3+         3.358e-05   3.077e-05    -4.474    -4.512    -0.038    122.68
+   CaHCO3+         3.359e-05   3.079e-05    -4.474    -4.512    -0.038      9.71
    CaCO3           2.411e-06   2.415e-06    -5.618    -5.617     0.001    -14.60
    CO3-2           1.208e-06   8.481e-07    -5.918    -6.072    -0.154     -3.72
    (CO2)2          1.392e-07   1.395e-07    -6.856    -6.855     0.001     68.87
 Ca            2.453e-03
    Ca+2            2.417e-03   1.695e-03    -2.617    -2.771    -0.154    -17.96
-   CaHCO3+         3.358e-05   3.077e-05    -4.474    -4.512    -0.038    122.68
+   CaHCO3+         3.359e-05   3.079e-05    -4.474    -4.512    -0.038      9.71
    CaCO3           2.411e-06   2.415e-06    -5.618    -5.617     0.001    -14.60
    CaOH+           1.184e-09   1.080e-09    -8.927    -8.966    -0.040     (0)  
 H(0)          9.779e-10
@@ -749,7 +749,7 @@ N2(g)             -3.02   9.612e-04  1.000   0.000e+00   2.567e-06   2.567e-06
                                        pe  =  -3.320      Adjusted to redox equilibrium
       Specific Conductance (µS/cm,  25°C)  = 477
                           Density (g/cm³)  =   0.99741
-                               Volume (L)  =   1.00320
+                               Volume (L)  =   1.00319
                         Viscosity (mPa s)  =   0.89735
                         Activity of water  =   1.000
                  Ionic strength (mol/kgw)  =   7.837e-03
@@ -777,13 +777,13 @@ C(-4)         1.483e-03
 C(4)          9.640e-03
    HCO3-           5.419e-03   4.953e-03    -2.266    -2.305    -0.039     24.64
    CO2             4.182e-03   4.187e-03    -2.379    -2.378     0.001     34.43
-   CaHCO3+         3.516e-05   3.219e-05    -4.454    -4.492    -0.038    122.68
+   CaHCO3+         3.518e-05   3.220e-05    -4.454    -4.492    -0.038      9.71
    CaCO3           1.746e-06   1.749e-06    -5.758    -5.757     0.001    -14.60
    CO3-2           8.851e-07   6.179e-07    -6.053    -6.209    -0.156     -3.71
    (CO2)2          3.213e-07   3.218e-07    -6.493    -6.492     0.001     68.87
 Ca            2.453e-03
    Ca+2            2.416e-03   1.685e-03    -2.617    -2.773    -0.156    -17.96
-   CaHCO3+         3.516e-05   3.219e-05    -4.454    -4.492    -0.038    122.68
+   CaHCO3+         3.518e-05   3.220e-05    -4.454    -4.492    -0.038      9.71
    CaCO3           1.746e-06   1.749e-06    -5.758    -5.757     0.001    -14.60
    CaOH+           8.161e-10   7.438e-10    -9.088    -9.129    -0.040     (0)  
 H(0)          8.711e-10
@@ -880,7 +880,7 @@ N2(g)             -2.58   2.636e-03  1.000   0.000e+00   2.006e-05   2.006e-05
                            Pressure (atm)  =  1.10
                   Electrical balance (eq)  =  -1.216e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  22
+                               Iterations  =  23
                                   Total H  = 1.110207e+02
                                   Total O  = 5.553344e+01
 
@@ -897,13 +897,13 @@ C(-4)         1.372e-03
 C(4)          1.249e-02
    CO2             6.509e-03   6.517e-03    -2.187    -2.186     0.001     34.43
    HCO3-           5.940e-03   5.416e-03    -2.226    -2.266    -0.040     24.64
-   CaHCO3+         3.812e-05   3.480e-05    -4.419    -4.458    -0.040    122.68
+   CaHCO3+         3.813e-05   3.482e-05    -4.419    -4.458    -0.040      9.72
    CaCO3           1.327e-06   1.329e-06    -5.877    -5.876     0.001    -14.60
    (CO2)2          7.781e-07   7.796e-07    -6.109    -6.108     0.001     68.87
-   CO3-2           6.869e-07   4.747e-07    -6.163    -6.324    -0.160     -3.70
+   CO3-2           6.868e-07   4.747e-07    -6.163    -6.324    -0.160     -3.70
 Ca            2.453e-03
    Ca+2            2.414e-03   1.667e-03    -2.617    -2.778    -0.161    -17.95
-   CaHCO3+         3.812e-05   3.480e-05    -4.419    -4.458    -0.040    122.68
+   CaHCO3+         3.813e-05   3.482e-05    -4.419    -4.458    -0.040      9.72
    CaCO3           1.327e-06   1.329e-06    -5.877    -5.876     0.001    -14.60
    CaOH+           5.685e-10   5.168e-10    -9.245    -9.287    -0.041     (0)  
 H(0)          7.648e-10
@@ -989,7 +989,7 @@ N2(g)             -2.13   7.467e-03  1.000   0.000e+00   1.430e-04   1.430e-04
                                        pe  =  -3.000      Adjusted to redox equilibrium
       Specific Conductance (µS/cm,  25°C)  = 530
                           Density (g/cm³)  =   0.99754
-                               Volume (L)  =   1.00338
+                               Volume (L)  =   1.00337
                         Viscosity (mPa s)  =   0.90075
                         Activity of water  =   1.000
                  Ionic strength (mol/kgw)  =   9.214e-03
@@ -1009,7 +1009,7 @@ N2(g)             -2.13   7.467e-03  1.000   0.000e+00   1.430e-04   1.430e-04
                                                Log       Log       Log    mole V
    Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
-   H+              7.537e-07   6.903e-07    -6.123    -6.161    -0.038      0.00
+   H+              7.537e-07   6.904e-07    -6.123    -6.161    -0.038      0.00
    OH-             1.622e-08   1.466e-08    -7.790    -7.834    -0.044     -4.04
    H2O             5.551e+01   9.996e-01     1.744    -0.000     0.000     18.07
 C(-4)         1.221e-03
@@ -1017,13 +1017,13 @@ C(-4)         1.221e-03
 C(4)          1.643e-02
    CO2             9.579e-03   9.592e-03    -2.019    -2.018     0.001     34.43
    HCO3-           6.803e-03   6.178e-03    -2.167    -2.209    -0.042     24.64
-   CaHCO3+         4.289e-05   3.901e-05    -4.368    -4.409    -0.041    122.69
+   CaHCO3+         4.291e-05   3.902e-05    -4.367    -4.409    -0.041      9.72
    (CO2)2          1.685e-06   1.689e-06    -5.773    -5.772     0.001     68.87
    CaCO3           1.152e-06   1.155e-06    -5.938    -5.938     0.001    -14.60
    CO3-2           6.171e-07   4.198e-07    -6.210    -6.377    -0.167     -3.68
 Ca            2.453e-03
    Ca+2            2.409e-03   1.638e-03    -2.618    -2.786    -0.168    -17.94
-   CaHCO3+         4.289e-05   3.901e-05    -4.368    -4.409    -0.041    122.69
+   CaHCO3+         4.291e-05   3.902e-05    -4.367    -4.409    -0.041      9.72
    CaCO3           1.152e-06   1.155e-06    -5.938    -5.938     0.001    -14.60
    CaOH+           4.347e-10   3.935e-10    -9.362    -9.405    -0.043     (0)  
 H(0)          6.743e-10
@@ -1093,7 +1093,7 @@ Component         log P           P    phi     Initial       Final       Delta
 CH4(g)            -0.17   6.819e-01  0.998   0.000e+00   3.152e-02   3.152e-02
 CO2(g)            -0.43   3.697e-01  0.994   0.000e+00   1.709e-02   1.709e-02
 H2O(g)            -1.50   3.162e-02  0.993   0.000e+00   1.462e-03   1.462e-03
-N2(g)             -1.77   1.683e-02  1.000   0.000e+00   7.780e-04   7.780e-04
+N2(g)             -1.77   1.683e-02  1.000   0.000e+00   7.779e-04   7.779e-04
 
 -----------------------------Solution composition------------------------------
 
@@ -1137,14 +1137,14 @@ C(-4)         1.071e-03
 C(4)          2.029e-02
    CO2             1.248e-02   1.250e-02    -1.904    -1.903     0.001     34.43
    HCO3-           7.756e-03   7.015e-03    -2.110    -2.154    -0.044     24.65
-   CaHCO3+         4.799e-05   4.348e-05    -4.319    -4.362    -0.043    122.69
+   CaHCO3+         4.801e-05   4.350e-05    -4.319    -4.362    -0.043      9.72
    (CO2)2          2.862e-06   2.869e-06    -5.543    -5.542     0.001     68.87
-   CaCO3           1.119e-06   1.121e-06    -5.951    -5.950     0.001    -14.60
+   CaCO3           1.118e-06   1.121e-06    -5.951    -5.950     0.001    -14.60
    CO3-2           6.204e-07   4.152e-07    -6.207    -6.382    -0.174     -3.66
 Ca            2.453e-03
    Ca+2            2.404e-03   1.608e-03    -2.619    -2.794    -0.175    -17.92
-   CaHCO3+         4.799e-05   4.348e-05    -4.319    -4.362    -0.043    122.69
-   CaCO3           1.119e-06   1.121e-06    -5.951    -5.950     0.001    -14.60
+   CaHCO3+         4.801e-05   4.350e-05    -4.319    -4.362    -0.043      9.72
+   CaCO3           1.118e-06   1.121e-06    -5.951    -5.950     0.001    -14.60
    CaOH+           3.734e-10   3.365e-10    -9.428    -9.473    -0.045     (0)  
 H(0)          6.106e-10
    H2              3.053e-10   3.060e-10    -9.515    -9.514     0.001     28.61
@@ -1228,7 +1228,7 @@ N2(g)             -1.60   2.537e-02  1.001   0.000e+00   2.608e-03   2.608e-03
                                        pH  =   6.071      Charge balance
                                        pe  =  -2.876      Adjusted to redox equilibrium
       Specific Conductance (µS/cm,  25°C)  = 588
-                          Density (g/cm³)  =   0.99767
+                          Density (g/cm³)  =   0.99768
                                Volume (L)  =   1.00356
                         Viscosity (mPa s)  =   0.90362
                         Activity of water  =   0.999
@@ -1257,13 +1257,13 @@ C(-4)         9.699e-04
 C(4)          2.277e-02
    CO2             1.436e-02   1.439e-02    -1.843    -1.842     0.001     34.43
    HCO3-           8.350e-03   7.534e-03    -2.078    -2.123    -0.045     24.65
-   CaHCO3+         5.109e-05   4.618e-05    -4.292    -4.336    -0.044    122.69
+   CaHCO3+         5.112e-05   4.620e-05    -4.291    -4.335    -0.044      9.72
    (CO2)2          3.789e-06   3.799e-06    -5.421    -5.420     0.001     68.87
    CaCO3           1.109e-06   1.112e-06    -5.955    -5.954     0.001    -14.60
    CO3-2           6.280e-07   4.162e-07    -6.202    -6.381    -0.179     -3.65
 Ca            2.453e-03
    Ca+2            2.401e-03   1.590e-03    -2.620    -2.799    -0.179    -17.92
-   CaHCO3+         5.109e-05   4.618e-05    -4.292    -4.336    -0.044    122.69
+   CaHCO3+         5.112e-05   4.620e-05    -4.291    -4.335    -0.044      9.72
    CaCO3           1.109e-06   1.112e-06    -5.955    -5.954     0.001    -14.60
    CaOH+           3.456e-10   3.106e-10    -9.461    -9.508    -0.046     (0)  
 H(0)          5.750e-10
@@ -1349,7 +1349,7 @@ N2(g)             -1.51   3.068e-02  1.001   0.000e+00   6.827e-03   6.827e-03
                                        pe  =  -2.853      Adjusted to redox equilibrium
       Specific Conductance (µS/cm,  25°C)  = 600
                           Density (g/cm³)  =   0.99770
-                               Volume (L)  =   1.00365
+                               Volume (L)  =   1.00364
                         Viscosity (mPa s)  =   0.90420
                         Activity of water  =   0.999
                  Ionic strength (mol/kgw)  =   1.105e-02
@@ -1360,7 +1360,7 @@ N2(g)             -1.51   3.068e-02  1.001   0.000e+00   6.827e-03   6.827e-03
                            Pressure (atm)  =  1.10
                   Electrical balance (eq)  =  -1.216e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  20
+                               Iterations  =  21
                                   Total H  = 1.110340e+02
                                   Total O  = 5.556019e+01
 
@@ -1377,15 +1377,15 @@ C(-4)         9.119e-04
 C(4)          2.415e-02
    CO2             1.543e-02   1.546e-02    -1.812    -1.811     0.001     34.43
    HCO3-           8.653e-03   7.798e-03    -2.063    -2.108    -0.045     24.65
-   CaHCO3+         5.266e-05   4.754e-05    -4.279    -4.323    -0.044    122.69
+   CaHCO3+         5.268e-05   4.756e-05    -4.278    -4.323    -0.044      9.72
    (CO2)2          4.373e-06   4.384e-06    -5.359    -5.358     0.001     68.87
    CaCO3           1.100e-06   1.103e-06    -5.959    -5.958     0.001    -14.60
    CO3-2           6.294e-07   4.151e-07    -6.201    -6.382    -0.181     -3.65
 Ca            2.453e-03
    Ca+2            2.399e-03   1.581e-03    -2.620    -2.801    -0.181    -17.91
-   CaHCO3+         5.266e-05   4.754e-05    -4.279    -4.323    -0.044    122.69
+   CaHCO3+         5.268e-05   4.756e-05    -4.278    -4.323    -0.044      9.72
    CaCO3           1.100e-06   1.103e-06    -5.959    -5.958     0.001    -14.60
-   CaOH+           3.315e-10   2.977e-10    -9.479    -9.526    -0.047     (0)  
+   CaOH+           3.315e-10   2.976e-10    -9.479    -9.526    -0.047     (0)  
 H(0)          5.562e-10
    H2              2.781e-10   2.788e-10    -9.556    -9.555     0.001     28.61
 N(-3)         3.805e-03
@@ -1468,7 +1468,7 @@ N2(g)             -1.48   3.341e-02  1.001   0.000e+00   1.550e-02   1.550e-02
                                        pH  =   6.047      Charge balance
                                        pe  =  -2.841      Adjusted to redox equilibrium
       Specific Conductance (µS/cm,  25°C)  = 605
-                          Density (g/cm³)  =   0.99771
+                          Density (g/cm³)  =   0.99772
                                Volume (L)  =   1.00376
                         Viscosity (mPa s)  =   0.90448
                         Activity of water  =   0.999
@@ -1497,13 +1497,13 @@ C(-4)         8.824e-04
 C(4)          2.483e-02
    CO2             1.597e-02   1.600e-02    -1.797    -1.796     0.001     34.43
    HCO3-           8.795e-03   7.921e-03    -2.056    -2.101    -0.045     24.65
-   CaHCO3+         5.338e-05   4.816e-05    -4.273    -4.317    -0.045    122.69
+   CaHCO3+         5.340e-05   4.818e-05    -4.272    -4.317    -0.045      9.72
    (CO2)2          4.685e-06   4.697e-06    -5.329    -5.328     0.001     68.87
    CaCO3           1.093e-06   1.096e-06    -5.961    -5.960     0.001    -14.60
    CO3-2           6.288e-07   4.138e-07    -6.201    -6.383    -0.182     -3.64
 Ca            2.453e-03
    Ca+2            2.398e-03   1.577e-03    -2.620    -2.802    -0.182    -17.91
-   CaHCO3+         5.338e-05   4.816e-05    -4.273    -4.317    -0.045    122.69
+   CaHCO3+         5.340e-05   4.818e-05    -4.272    -4.317    -0.045      9.72
    CaCO3           1.093e-06   1.096e-06    -5.961    -5.960     0.001    -14.60
    CaOH+           3.247e-10   2.913e-10    -9.489    -9.536    -0.047     (0)  
 H(0)          5.469e-10
@@ -1589,7 +1589,7 @@ N2(g)             -1.46   3.477e-02  1.001   0.000e+00   3.297e-02   3.297e-02
                                        pe  =  -2.835      Adjusted to redox equilibrium
       Specific Conductance (µS/cm,  25°C)  = 607
                           Density (g/cm³)  =   0.99772
-                               Volume (L)  =   1.00397
+                               Volume (L)  =   1.00396
                         Viscosity (mPa s)  =   0.90461
                         Activity of water  =   0.999
                  Ionic strength (mol/kgw)  =   1.126e-02
@@ -1617,13 +1617,13 @@ C(-4)         8.676e-04
 C(4)          2.517e-02
    CO2             1.624e-02   1.627e-02    -1.789    -1.789     0.001     34.43
    HCO3-           8.862e-03   7.979e-03    -2.052    -2.098    -0.046     24.65
-   CaHCO3+         5.371e-05   4.845e-05    -4.270    -4.315    -0.045    122.69
+   CaHCO3+         5.373e-05   4.847e-05    -4.270    -4.315    -0.045      9.73
    (CO2)2          4.845e-06   4.858e-06    -5.315    -5.314     0.001     68.87
    CaCO3           1.090e-06   1.092e-06    -5.963    -5.962     0.001    -14.60
    CO3-2           6.281e-07   4.129e-07    -6.202    -6.384    -0.182     -3.64
 Ca            2.452e-03
    Ca+2            2.397e-03   1.575e-03    -2.620    -2.803    -0.183    -17.91
-   CaHCO3+         5.371e-05   4.845e-05    -4.270    -4.315    -0.045    122.69
+   CaHCO3+         5.373e-05   4.847e-05    -4.270    -4.315    -0.045      9.73
    CaCO3           1.090e-06   1.092e-06    -5.963    -5.962     0.001    -14.60
    CaOH+           3.213e-10   2.882e-10    -9.493    -9.540    -0.047     (0)  
 H(0)          5.423e-10
@@ -1803,13 +1803,13 @@ C(-4)         8.710e-07
 C(4)          5.991e-03
    HCO3-           4.861e-03   4.455e-03    -2.313    -2.351    -0.038     24.63
    CO2             1.090e-03   1.091e-03    -2.963    -2.962     0.000     34.43
-   CaHCO3+         3.191e-05   2.929e-05    -4.496    -4.533    -0.037    122.68
+   CaHCO3+         3.191e-05   2.929e-05    -4.496    -4.533    -0.037      9.71
    CaCO3           5.482e-06   5.491e-06    -5.261    -5.260     0.001    -14.61
    CO3-2           2.717e-06   1.918e-06    -5.566    -5.717    -0.151     -3.73
    (CO2)2          2.182e-08   2.186e-08    -7.661    -7.660     0.001     68.87
 Ca            2.453e-03
    Ca+2            2.416e-03   1.704e-03    -2.617    -2.769    -0.152    -17.98
-   CaHCO3+         3.191e-05   2.929e-05    -4.496    -4.533    -0.037    122.68
+   CaHCO3+         3.191e-05   2.929e-05    -4.496    -4.533    -0.037      9.71
    CaCO3           5.482e-06   5.491e-06    -5.261    -5.260     0.001    -14.61
    CaOH+           2.840e-09   2.596e-09    -8.547    -8.586    -0.039     (0)  
 H(0)          1.898e-10
@@ -1923,13 +1923,13 @@ C(-4)         1.742e-06
 C(4)          6.010e-03
    HCO3-           4.864e-03   4.458e-03    -2.313    -2.351    -0.038     24.63
    CO2             1.106e-03   1.108e-03    -2.956    -2.956     0.000     34.43
-   CaHCO3+         3.193e-05   2.930e-05    -4.496    -4.533    -0.037    122.68
+   CaHCO3+         3.193e-05   2.930e-05    -4.496    -4.533    -0.037      9.71
    CaCO3           5.407e-06   5.416e-06    -5.267    -5.266     0.001    -14.61
    CO3-2           2.680e-06   1.892e-06    -5.572    -5.723    -0.151     -3.73
    (CO2)2          2.248e-08   2.252e-08    -7.648    -7.647     0.001     68.87
 Ca            2.453e-03
    Ca+2            2.416e-03   1.704e-03    -2.617    -2.769    -0.152    -17.98
-   CaHCO3+         3.193e-05   2.930e-05    -4.496    -4.533    -0.037    122.68
+   CaHCO3+         3.193e-05   2.930e-05    -4.496    -4.533    -0.037      9.71
    CaCO3           5.407e-06   5.416e-06    -5.267    -5.266     0.001    -14.61
    CaOH+           2.799e-09   2.559e-09    -8.553    -8.592    -0.039     (0)  
 H(0)          2.249e-10
@@ -2043,13 +2043,13 @@ C(-4)         2.613e-06
 C(4)          6.029e-03
    HCO3-           4.866e-03   4.460e-03    -2.313    -2.351    -0.038     24.63
    CO2             1.123e-03   1.124e-03    -2.950    -2.949     0.000     34.43
-   CaHCO3+         3.194e-05   2.932e-05    -4.496    -4.533    -0.037    122.68
+   CaHCO3+         3.194e-05   2.932e-05    -4.496    -4.533    -0.037      9.71
    CaCO3           5.334e-06   5.343e-06    -5.273    -5.272     0.001    -14.61
    CO3-2           2.644e-06   1.867e-06    -5.578    -5.729    -0.151     -3.73
    (CO2)2          2.315e-08   2.319e-08    -7.635    -7.635     0.001     68.87
 Ca            2.453e-03
    Ca+2            2.416e-03   1.704e-03    -2.617    -2.769    -0.152    -17.98
-   CaHCO3+         3.194e-05   2.932e-05    -4.496    -4.533    -0.037    122.68
+   CaHCO3+         3.194e-05   2.932e-05    -4.496    -4.533    -0.037      9.71
    CaCO3           5.334e-06   5.343e-06    -5.273    -5.272     0.001    -14.61
    CaOH+           2.760e-09   2.523e-09    -8.559    -8.598    -0.039     (0)  
 H(0)          2.480e-10
@@ -2135,7 +2135,7 @@ N2(g)             -3.85   1.418e-04  1.000   0.000e+00   1.345e-04   1.345e-04
                                        pe  =  -3.581      Adjusted to redox equilibrium
       Specific Conductance (µS/cm,  25°C)  = 457
                           Density (g/cm³)  =   0.99733
-                               Volume (L)  =   1.00309
+                               Volume (L)  =   1.00308
                         Viscosity (mPa s)  =   0.89463
                         Activity of water  =   1.000
                  Ionic strength (mol/kgw)  =   7.293e-03
@@ -2163,13 +2163,13 @@ C(-4)         3.485e-06
 C(4)          6.048e-03
    HCO3-           4.869e-03   4.463e-03    -2.313    -2.350    -0.038     24.63
    CO2             1.139e-03   1.140e-03    -2.943    -2.943     0.000     34.43
-   CaHCO3+         3.196e-05   2.933e-05    -4.495    -4.533    -0.037    122.68
+   CaHCO3+         3.196e-05   2.933e-05    -4.495    -4.533    -0.037      9.71
    CaCO3           5.263e-06   5.272e-06    -5.279    -5.278     0.001    -14.61
    CO3-2           2.609e-06   1.842e-06    -5.583    -5.735    -0.151     -3.73
    (CO2)2          2.383e-08   2.387e-08    -7.623    -7.622     0.001     68.87
 Ca            2.453e-03
    Ca+2            2.416e-03   1.704e-03    -2.617    -2.769    -0.152    -17.98
-   CaHCO3+         3.196e-05   2.933e-05    -4.495    -4.533    -0.037    122.68
+   CaHCO3+         3.196e-05   2.933e-05    -4.495    -4.533    -0.037      9.71
    CaCO3           5.263e-06   5.272e-06    -5.279    -5.278     0.001    -14.61
    CaOH+           2.722e-09   2.488e-09    -8.565    -8.604    -0.039     (0)  
 H(0)          2.656e-10
@@ -2283,13 +2283,13 @@ C(-4)         6.970e-06
 C(4)          6.123e-03
    HCO3-           4.879e-03   4.472e-03    -2.312    -2.349    -0.038     24.63
    CO2             1.204e-03   1.206e-03    -2.919    -2.919     0.000     34.43
-   CaHCO3+         3.202e-05   2.939e-05    -4.495    -4.532    -0.037    122.68
+   CaHCO3+         3.202e-05   2.939e-05    -4.495    -4.532    -0.037      9.71
    CaCO3           4.998e-06   5.006e-06    -5.301    -5.300     0.001    -14.61
    CO3-2           2.479e-06   1.749e-06    -5.606    -5.757    -0.151     -3.73
    (CO2)2          2.664e-08   2.668e-08    -7.574    -7.574     0.001     68.87
 Ca            2.453e-03
    Ca+2            2.416e-03   1.704e-03    -2.617    -2.769    -0.152    -17.98
-   CaHCO3+         3.202e-05   2.939e-05    -4.495    -4.532    -0.037    122.68
+   CaHCO3+         3.202e-05   2.939e-05    -4.495    -4.532    -0.037      9.71
    CaCO3           4.998e-06   5.006e-06    -5.301    -5.300     0.001    -14.61
    CaOH+           2.580e-09   2.358e-09    -8.588    -8.627    -0.039     (0)  
 H(0)          3.114e-10
@@ -2374,7 +2374,7 @@ N2(g)             -3.24   5.690e-04  1.000   0.000e+00   5.396e-04   5.396e-04
                                        pH  =   6.878      Charge balance
                                        pe  =  -3.582      Adjusted to redox equilibrium
       Specific Conductance (µS/cm,  25°C)  = 458
-                          Density (g/cm³)  =   0.99733
+                          Density (g/cm³)  =   0.99734
                                Volume (L)  =   1.00310
                         Viscosity (mPa s)  =   0.89486
                         Activity of water  =   1.000
@@ -2403,13 +2403,13 @@ C(-4)         1.394e-05
 C(4)          6.274e-03
    HCO3-           4.900e-03   4.490e-03    -2.310    -2.348    -0.038     24.63
    CO2             1.335e-03   1.336e-03    -2.875    -2.874     0.000     34.43
-   CaHCO3+         3.215e-05   2.950e-05    -4.493    -4.530    -0.037    122.68
+   CaHCO3+         3.215e-05   2.950e-05    -4.493    -4.530    -0.037      9.71
    CaCO3           4.545e-06   4.553e-06    -5.342    -5.342     0.001    -14.61
    CO3-2           2.256e-06   1.591e-06    -5.647    -5.798    -0.152     -3.73
    (CO2)2          3.273e-08   3.278e-08    -7.485    -7.484     0.001     68.87
 Ca            2.453e-03
    Ca+2            2.416e-03   1.703e-03    -2.617    -2.769    -0.152    -17.98
-   CaHCO3+         3.215e-05   2.950e-05    -4.493    -4.530    -0.037    122.68
+   CaHCO3+         3.215e-05   2.950e-05    -4.493    -4.530    -0.037      9.71
    CaCO3           4.545e-06   4.553e-06    -5.342    -5.342     0.001    -14.61
    CaOH+           2.337e-09   2.135e-09    -8.631    -8.671    -0.039     (0)  
 H(0)          3.610e-10
@@ -2495,7 +2495,7 @@ N2(g)             -2.94   1.137e-03  1.000   0.000e+00   1.079e-03   1.079e-03
                                        pe  =  -3.536      Adjusted to redox equilibrium
       Specific Conductance (µS/cm,  25°C)  = 460
                           Density (g/cm³)  =   0.99734
-                               Volume (L)  =   1.00313
+                               Volume (L)  =   1.00312
                         Viscosity (mPa s)  =   0.89515
                         Activity of water  =   1.000
                  Ionic strength (mol/kgw)  =   7.365e-03
@@ -2523,13 +2523,13 @@ C(-4)         2.788e-05
 C(4)          6.577e-03
    HCO3-           4.943e-03   4.529e-03    -2.306    -2.344    -0.038     24.63
    CO2             1.596e-03   1.598e-03    -2.797    -2.797     0.000     34.43
-   CaHCO3+         3.241e-05   2.973e-05    -4.489    -4.527    -0.037    122.68
+   CaHCO3+         3.241e-05   2.973e-05    -4.489    -4.527    -0.037      9.71
    CaCO3           3.864e-06   3.871e-06    -5.413    -5.412     0.001    -14.61
    CO3-2           1.921e-06   1.354e-06    -5.716    -5.868    -0.152     -3.73
    (CO2)2          4.677e-08   4.685e-08    -7.330    -7.329     0.001     68.87
 Ca            2.453e-03
    Ca+2            2.417e-03   1.702e-03    -2.617    -2.769    -0.152    -17.98
-   CaHCO3+         3.241e-05   2.973e-05    -4.489    -4.527    -0.037    122.68
+   CaHCO3+         3.241e-05   2.973e-05    -4.489    -4.527    -0.037      9.71
    CaCO3           3.864e-06   3.871e-06    -5.413    -5.412     0.001    -14.61
    CaOH+           1.970e-09   1.800e-09    -8.706    -8.745    -0.039     (0)  
 H(0)          4.105e-10
@@ -2643,13 +2643,13 @@ C(-4)         5.573e-05
 C(4)          7.193e-03
    HCO3-           5.037e-03   4.613e-03    -2.298    -2.336    -0.038     24.63
    CO2             2.117e-03   2.120e-03    -2.674    -2.674     0.000     34.43
-   CaHCO3+         3.297e-05   3.023e-05    -4.482    -4.520    -0.038    122.68
+   CaHCO3+         3.297e-05   3.023e-05    -4.482    -4.520    -0.038      9.71
    CaCO3           3.016e-06   3.022e-06    -5.521    -5.520     0.001    -14.61
    CO3-2           1.505e-06   1.059e-06    -5.822    -5.975    -0.153     -3.73
    (CO2)2          8.234e-08   8.248e-08    -7.084    -7.084     0.001     68.87
 Ca            2.453e-03
    Ca+2            2.417e-03   1.699e-03    -2.617    -2.770    -0.153    -17.97
-   CaHCO3+         3.297e-05   3.023e-05    -4.482    -4.520    -0.038    122.68
+   CaHCO3+         3.297e-05   3.023e-05    -4.482    -4.520    -0.038      9.71
    CaCO3           3.016e-06   3.022e-06    -5.521    -5.520     0.001    -14.61
    CaOH+           1.511e-09   1.380e-09    -8.821    -8.860    -0.039     (0)  
 H(0)          4.548e-10
@@ -2734,7 +2734,7 @@ N2(g)             -2.36   4.407e-03  1.000   0.000e+00   4.181e-03   4.181e-03
                                        pH  =   6.540      Charge balance
                                        pe  =  -3.309      Adjusted to redox equilibrium
       Specific Conductance (µS/cm,  25°C)  = 471
-                          Density (g/cm³)  =   0.99737
+                          Density (g/cm³)  =   0.99738
                                Volume (L)  =   1.00326
                         Viscosity (mPa s)  =   0.89657
                         Activity of water  =   1.000
@@ -2763,13 +2763,13 @@ C(-4)         1.088e-04
 C(4)          8.394e-03
    HCO3-           5.246e-03   4.799e-03    -2.280    -2.319    -0.039     24.63
    CO2             3.110e-03   3.114e-03    -2.507    -2.507     0.001     34.43
-   CaHCO3+         3.418e-05   3.131e-05    -4.466    -4.504    -0.038    122.68
+   CaHCO3+         3.418e-05   3.131e-05    -4.466    -4.504    -0.038      9.71
    CaCO3           2.212e-06   2.216e-06    -5.655    -5.654     0.001    -14.60
    CO3-2           1.114e-06   7.800e-07    -5.953    -6.108    -0.155     -3.72
    (CO2)2          1.777e-07   1.780e-07    -6.750    -6.750     0.001     68.87
 Ca            2.453e-03
    Ca+2            2.416e-03   1.691e-03    -2.617    -2.772    -0.155    -17.97
-   CaHCO3+         3.418e-05   3.131e-05    -4.466    -4.504    -0.038    122.68
+   CaHCO3+         3.418e-05   3.131e-05    -4.466    -4.504    -0.038      9.71
    CaCO3           2.212e-06   2.216e-06    -5.655    -5.654     0.001    -14.60
    CaOH+           1.066e-09   9.727e-10    -8.972    -9.012    -0.040     (0)  
 H(0)          4.883e-10
@@ -2854,8 +2854,8 @@ N2(g)             -2.06   8.751e-03  1.000   0.000e+00   8.306e-03   8.306e-03
                                        pH  =   6.360      Charge balance
                                        pe  =  -3.139      Adjusted to redox equilibrium
       Specific Conductance (µS/cm,  25°C)  = 490
-                          Density (g/cm³)  =   0.99742
-                               Volume (L)  =   1.00345
+                          Density (g/cm³)  =   0.99743
+                               Volume (L)  =   1.00344
                         Viscosity (mPa s)  =   0.89810
                         Activity of water  =   1.000
                  Ionic strength (mol/kgw)  =   8.155e-03
@@ -2883,13 +2883,13 @@ C(-4)         2.173e-04
 C(4)          1.092e-02
    HCO3-           5.738e-03   5.237e-03    -2.241    -2.281    -0.040     24.64
    CO2             5.139e-03   5.146e-03    -2.289    -2.289     0.001     34.43
-   CaHCO3+         3.699e-05   3.381e-05    -4.432    -4.471    -0.039    122.68
+   CaHCO3+         3.699e-05   3.381e-05    -4.432    -4.471    -0.039      9.71
    CaCO3           1.577e-06   1.580e-06    -5.802    -5.801     0.001    -14.60
    CO3-2           8.103e-07   5.622e-07    -6.091    -6.250    -0.159     -3.71
    (CO2)2          4.851e-07   4.860e-07    -6.314    -6.313     0.001     68.87
 Ca            2.452e-03
    Ca+2            2.414e-03   1.673e-03    -2.617    -2.776    -0.159    -17.96
-   CaHCO3+         3.699e-05   3.381e-05    -4.432    -4.471    -0.039    122.68
+   CaHCO3+         3.699e-05   3.381e-05    -4.432    -4.471    -0.039      9.71
    CaCO3           1.577e-06   1.580e-06    -5.802    -5.801     0.001    -14.60
    CaOH+           6.985e-10   6.355e-10    -9.156    -9.197    -0.041     (0)  
 H(0)          5.119e-10
@@ -3003,13 +3003,13 @@ C(-4)         4.337e-04
 C(4)          1.604e-02
    CO2             9.180e-03   9.193e-03    -2.037    -2.037     0.001     34.43
    HCO3-           6.813e-03   6.187e-03    -2.167    -2.209    -0.042     24.64
-   CaHCO3+         4.294e-05   3.905e-05    -4.367    -4.408    -0.041    122.69
+   CaHCO3+         4.294e-05   3.905e-05    -4.367    -4.408    -0.041      9.72
    (CO2)2          1.548e-06   1.551e-06    -5.810    -5.809     0.001     68.87
    CaCO3           1.205e-06   1.207e-06    -5.919    -5.918     0.001    -14.60
    CO3-2           6.457e-07   4.392e-07    -6.190    -6.357    -0.167     -3.69
 Ca            2.452e-03
    Ca+2            2.408e-03   1.636e-03    -2.618    -2.786    -0.168    -17.94
-   CaHCO3+         4.294e-05   3.905e-05    -4.367    -4.408    -0.041    122.69
+   CaHCO3+         4.294e-05   3.905e-05    -4.367    -4.408    -0.041      9.72
    CaCO3           1.205e-06   1.207e-06    -5.919    -5.918     0.001    -14.60
    CaOH+           4.540e-10   4.109e-10    -9.343    -9.386    -0.043     (0)  
 H(0)          5.262e-10
@@ -3094,8 +3094,8 @@ N2(g)             -1.46   3.459e-02  1.001   0.000e+00   3.292e-02   3.292e-02
                                        pH  =   6.022      Charge balance
                                        pe  =  -2.811      Adjusted to redox equilibrium
       Specific Conductance (µS/cm,  25°C)  = 611
-                          Density (g/cm³)  =   0.99773
-                               Volume (L)  =   1.00454
+                          Density (g/cm³)  =   0.99774
+                               Volume (L)  =   1.00453
                         Viscosity (mPa s)  =   0.90495
                         Activity of water  =   0.999
                  Ionic strength (mol/kgw)  =   1.135e-02
@@ -3123,13 +3123,13 @@ C(-4)         8.641e-04
 C(4)          2.622e-02
    CO2             1.720e-02   1.723e-02    -1.764    -1.764     0.001     34.43
    HCO3-           8.951e-03   8.057e-03    -2.048    -2.094    -0.046     24.66
-   CaHCO3+         5.413e-05   4.881e-05    -4.267    -4.311    -0.045    122.69
+   CaHCO3+         5.416e-05   4.884e-05    -4.266    -4.311    -0.045      9.73
    (CO2)2          5.435e-06   5.450e-06    -5.265    -5.264     0.001     68.87
    CaCO3           1.047e-06   1.049e-06    -5.980    -5.979     0.001    -14.60
    CO3-2           6.054e-07   3.974e-07    -6.218    -6.401    -0.183     -3.64
 Ca            2.451e-03
    Ca+2            2.396e-03   1.572e-03    -2.621    -2.804    -0.183    -17.91
-   CaHCO3+         5.413e-05   4.881e-05    -4.267    -4.311    -0.045    122.69
+   CaHCO3+         5.416e-05   4.884e-05    -4.266    -4.311    -0.045      9.73
    CaCO3           1.047e-06   1.049e-06    -5.980    -5.979     0.001    -14.60
    CaOH+           3.058e-10   2.742e-10    -9.515    -9.562    -0.047     (0)  
 H(0)          5.340e-10
diff --git a/ex7.sel b/ex7.sel
index ce9b0612..f83f48d4 100644
--- a/ex7.sel
+++ b/ex7.sel
@@ -15,7 +15,7 @@
            2	       react	  1.0000e+00	     -0.3204	     -0.2586	     -1.4585	     -7.4178	  1.1000e+00	  1.0429e+00	  2.3104e+01	  4.5606e-01	  5.2388e-01	  3.2968e-02	  0.0000e+00	
            3	       i_gas	         -99	     -1.5001	    -21.5512	   -999.9990	   -999.9990	  0.0000e+00	  0.0000e+00	  0.0000e+00	  0.0000e+00	  0.0000e+00	  0.0000e+00	  0.0000e+00	
            3	       react	  1.0000e-03	     -1.4939	     -3.2574	     -4.4529	     -9.5994	  6.4111e-02	  6.0800e-02	  2.3190e+01	  3.0424e-02	  5.2421e-04	  3.3415e-05	  0.0000e+00	
-           3	       react	  2.0000e-03	     -1.4874	     -2.9563	     -4.1504	     -9.3376	  6.5180e-02	  6.1814e-02	  2.3190e+01	  3.0880e-02	  1.0486e-03	  6.7058e-05	  0.0000e+00	
+           3	       react	  2.0000e-03	     -1.4874	     -2.9563	     -4.1504	     -9.3376	  6.5179e-02	  6.1814e-02	  2.3190e+01	  3.0880e-02	  1.0486e-03	  6.7058e-05	  0.0000e+00	
            3	       react	  3.0000e-03	     -1.4811	     -2.7802	     -3.9735	     -9.1856	  6.6249e-02	  6.2828e-02	  2.3190e+01	  3.1336e-02	  1.5730e-03	  1.0076e-04	  0.0000e+00	
            3	       react	  4.0000e-03	     -1.4748	     -2.6552	     -3.8481	     -9.0783	  6.7318e-02	  6.3843e-02	  2.3190e+01	  3.1792e-02	  2.0975e-03	  1.3450e-04	  0.0000e+00	
            3	       react	  8.0000e-03	     -1.4506	     -2.3542	     -3.5462	     -8.8236	  7.1596e-02	  6.7900e-02	  2.3190e+01	  3.3615e-02	  4.1953e-03	  2.6955e-04	  0.0000e+00	

From 7ec217d47bfff56057000e1ac954d46b31417083 Mon Sep 17 00:00:00 2001
From: Darth Vader <darth@empire.com>
Date: Fri, 14 Mar 2025 18:22:27 +0000
Subject: [PATCH 299/384] Squashed 'phreeqcpp/' changes from a4886d6..b24dedb

b24dedb Added missing newlines(\n) to distribution of species section
35afe0d Tony changes to basicsubs, updated viscosity for Sr, NH4, and tidied databases.

git-subtree-dir: phreeqcpp
git-subtree-split: b24dedb82589e656af7af947f3c475b49ba36fc4
---
 basicsubs.cpp  |  19 ++++---
 class_main.cpp |  68 +++-------------------
 print.cpp      | 151 +++++++++++++++++++++++++++++++++++++------------
 3 files changed, 133 insertions(+), 105 deletions(-)

diff --git a/basicsubs.cpp b/basicsubs.cpp
index adac2736..1f3b83e8 100644
--- a/basicsubs.cpp
+++ b/basicsubs.cpp
@@ -262,8 +262,9 @@ calc_SC(void)
 {
 	class species *s_ptr;
 	int i;
-	LDBLE ka, l_z, Dw, ff, sqrt_mu, a, a2, a3, av, v_Cl = 1;
+	LDBLE ka, l_z, Dw, ff, sqrt_mu, a, a2, a3, av, v_Cl = 1, Dw_SC;
 	SC = 0;
+	Dw_SC = 1e4 * F_C_MOL * F_C_MOL / (R_KJ_DEG_MOL * 298.15e3); // for recalculating Dw to ll0
 	sqrt_mu = sqrt(mu_x);
 	bool Falk = false;
 	s_ptr = s_search("H+");
@@ -347,9 +348,9 @@ calc_SC(void)
 			if (correct_Dw)
 				s_x[i]->dw_corr = Dw;
 			s_x[i]->dw_t_SC = s_x[i]->moles / mass_water_aq_x * l_z * l_z * Dw;
+			s_x[i]->dw_t_SC *= 1e3 * Dw_SC;
 			SC += s_x[i]->dw_t_SC;
 		}
-		SC *= 1e7 * F_C_MOL * F_C_MOL / (R_KJ_DEG_MOL * 298150.0);
 		return (SC);
 	}
 	else
@@ -364,7 +365,7 @@ calc_SC(void)
 			      Dw      dw_t    a     a2      visc  a3 = (0) or >5
 			 -dw 1.03e-9  -14    4.03  0.8341  1.679    # Li+, ka = DH_B * a * (1 + (vm - v0))^a2 * mu^0.5
 		 */
-		LDBLE q, sqrt_q, B1, B2, m_plus, m_min, eq_plus, eq_min, eq_dw_plus, eq_dw_min, z_plus, z_min, t1, Dw_SC;
+		LDBLE q, sqrt_q, B1, B2, m_plus, m_min, eq_plus, eq_min, eq_dw_plus, eq_dw_min, z_plus, z_min, t1;
 
 		m_plus = m_min = eq_plus = eq_min = eq_dw_plus = eq_dw_min = z_plus = z_min = 0;
 		SC = 0;
@@ -432,7 +433,7 @@ calc_SC(void)
 		mu_min  = 3 * m_min  * (z_min - 1) + m_min;
 		mu_plus = 3 * m_plus * (z_plus - 1) + m_plus;
 
-		Dw_SC = 1e4 * F_C_MOL * F_C_MOL / (R_KJ_DEG_MOL * 298.15e3); // for recalculating Dw to ll0
+		//Dw_SC = 1e4 * F_C_MOL * F_C_MOL / (R_KJ_DEG_MOL * 298.15e3); // for recalculating Dw to ll0
 		t1 = calc_solution_volume();
 		ll_SC = 0.5e3 * (eq_plus + eq_min) / t1 * mass_water_aq_x / t1; // recalculates ll to SC in uS/cm, with mu in mol/kgw
 
@@ -466,7 +467,8 @@ calc_SC(void)
 				if (correct_Dw)
 					s_x[i]->dw_corr = Dw;
 				s_x[i]->dw_t_SC = s_x[i]->moles / mass_water_aq_x * l_z * l_z * Dw;
-				SC += s_x[i]->dw_t_SC * 1e3 * Dw_SC;
+				s_x[i]->dw_t_SC *= 1e3 * Dw_SC;
+				SC += s_x[i]->dw_t_SC;
 			}
 			else
 			{
@@ -520,11 +522,11 @@ calc_SC(void)
 				a = (lz > 0 ? mu_plus / (eq_plus * a2) : mu_min / (eq_min * a2));
 				t1 *= s_x[i]->moles * l_z * l_z / a;
 				t1 *= ll_SC;
-				s_x[i]->dw_t_SC = t1 / (1e3 * Dw_SC);
+				s_x[i]->dw_t_SC = t1;
 				SC += t1;
 			}
 		}
-		return SC;
+ 		return SC;
 	}
 }
 
@@ -1270,8 +1272,7 @@ calc_t_sc(const char* name)
 		calc_SC();
 		if (!SC)
 			return (0);
-		LDBLE t = s_ptr->dw_t_SC * 1e7 * F_C_MOL * F_C_MOL / (R_KJ_DEG_MOL * 298150.0);
-		return (t / SC);
+		return s_ptr->dw_t_SC / SC;
 	}
 	return (0);
 }
diff --git a/class_main.cpp b/class_main.cpp
index 79e6475f..abd19625 100644
--- a/class_main.cpp
+++ b/class_main.cpp
@@ -224,6 +224,7 @@ main_method(int argc, char *argv[])
 		}
 #ifdef NPP
 #ifdef DOS
+		SetConsoleOutputCP(CP_UTF8);
 		write_banner();
 #endif
 #else
@@ -295,64 +296,6 @@ main_method(int argc, char *argv[])
 	return 0;
 }
 #endif //TEST_COPY
-#ifdef NPP
-/* ---------------------------------------------------------------------- */
-int Phreeqc::
-write_banner(void)
-/* ---------------------------------------------------------------------- */
-{
-#ifdef TESTING
-	return OK;
-#endif
-#ifndef NO_UTF8_ENCODING
-	char buffer[80];
-	int len, indent;
-	screen_msg(
-			   "              ÛßßßßßßßßßßßßßßßßßßßßßßßßßßßßßßßßßßßßßßßßßßßßßßßßßÛ\n");
-	screen_msg(
-			   "              º                                                 º\n");
-
-	/* version */
-#ifdef NPP
-	len = sprintf(buffer, "* PHREEQC-%s *", "3.8.0");
-#else
-	len = sprintf(buffer, "* PHREEQC-%s *", "@VERSION@");
-#endif
-	indent = (49 - len) / 2;
-	screen_msg(sformatf("%14cº%*c%s%*cº\n", ' ', indent, ' ', buffer,
-			   49 - indent - len, ' '));
-
-	screen_msg(
-			   "              º                                                 º\n");
-	screen_msg(
-			   "              º        A hydrogeochemical transport model       º\n");
-	screen_msg(
-			   "              º                                                 º\n");
-	screen_msg(
-			   "              º                       by                        º\n");
-	screen_msg(
-			   "              º         D.L. Parkhurst and C.A.J. Appelo        º\n");
-	screen_msg(
-			   "              º                                                 º\n");
-
-
-	/* date */
-#ifdef NPP
-	len = sprintf(buffer, "%s", "August 27, 2024, with bug-fixes and new items");
-#else
-	len = sprintf(buffer, "%s", "@VER_DATE@");
-#endif
-	indent = (49 - len) / 2;
-	screen_msg(sformatf("%14cº%*c%s%*cº\n", ' ', indent, ' ', buffer,
-			   49 - indent - len, ' '));
-
-	screen_msg(
-			   "              ÛÜÜÜÜÜÜÜÜÜÜÜÜÜÜÜÜÜÜÜÜÜÜÜÜÜÜÜÜÜÜÜÜÜÜÜÜÜÜÜÜÜÜÜÜÜÜÜÜÜÛ\n\n");
-
-#endif
-	return 0;
-}
-#else
 /* ---------------------------------------------------------------------- */
 int Phreeqc::
 write_banner(void)
@@ -370,7 +313,11 @@ write_banner(void)
 			   "              ║                                            ║\n");
 
 	/* version */
+#ifdef NPP
+	len = snprintf(buffer, sizeof(buffer), "* PHREEQC-%s *", "3.8.7");
+#else
 	len = snprintf(buffer, sizeof(buffer), "* PHREEQC-%s *", "@VERSION@");
+#endif
 	indent = (44 - len) / 2;
 	screen_msg(sformatf("%14c║%*c%s%*c║\n", ' ', indent, ' ', buffer,
 			   44 - indent - len, ' '));
@@ -390,7 +337,11 @@ write_banner(void)
 
 
 	/* date */
+#ifdef NPP
+	len = snprintf(buffer, sizeof(buffer), "%s", "February 25, 2025");
+#else
 	len = snprintf(buffer, sizeof(buffer), "%s", "@VER_DATE@");
+#endif
 	indent = (44 - len) / 2;
 	screen_msg(sformatf("%14c║%*c%s%*c║\n", ' ', indent, ' ', buffer,
 			   44 - indent - len, ' '));
@@ -400,7 +351,6 @@ write_banner(void)
 #endif
 	return 0;
 }
-#endif
 
 /* ---------------------------------------------------------------------- */
 int Phreeqc::
diff --git a/print.cpp b/print.cpp
index 4aa70fb6..35fd1998 100644
--- a/print.cpp
+++ b/print.cpp
@@ -1469,35 +1469,70 @@ print_species(void)
 	if (pr.species == FALSE || pr.all == FALSE)
 		return (OK);
 	min = -1000;
-	print_centered("Distribution of species");
-/*
- *   Heading for species
- */
+#ifdef NPP
+	print_centered("Distribution and properties of species");
 	if (pitzer_model == TRUE)
 	{
 		if (ICON == TRUE)
 		{
-			output_msg(sformatf("%60s%10s\n", "MacInnes", "MacInnes"));
-			output_msg(sformatf("%40s%10s%10s%10s%10s\n",
-					   "MacInnes", "Log", "Log", "Log", "mole V"));
+			output_msg(sformatf("%40s%10s\n", "MacInnes", "MacInnes"));
+			output_msg(sformatf("   %-13s%11s%13s%9s%10s%10s%8s\n",
+				"Species", "Molality", "Activity", "Gamma", "mole V", "f_VISC¹", "t_SC²"));
 		}
 		else
 		{
-			output_msg(sformatf("%60s%10s\n", "Unscaled", "Unscaled"));
-			output_msg(sformatf("%40s%10s%10s%10s%10s\n",
-					   "Unscaled", "Log", "Log", "Log", "mole V"));
+			output_msg(sformatf("%40s%10s\n", "Unscaled", "Unscaled"));
+			output_msg(sformatf("   %-13s%11s%13s%9s%10s%10s%8s\n",
+				"Species", "Molality", "Activity", "Gamma", "mole V", "f_VISC¹", "t_SC²"));
 		}
 	}
 	else
 	{
-		output_msg(sformatf("%50s%10s%10s%10s\n", "Log", "Log", "Log", "mole V"));
+		if (SC)
+		{
+			output_msg(sformatf("   %-13s%11s%13s%9s%10s%10s%8s\n",
+				"Species", "Molality", "Activity", "Gamma", "mole V", "f_VISC¹", "t_SC²"));
+			output_msg(sformatf("%27s%-14s%-9s%11s%-9s%-9s\n\n",
+				"mol/kgw", "        -", "     -", "cm³/mol", "    %", "     %"));
+		}
+		else
+		{
+			output_msg(sformatf("%50s%10s%10s%10s\n", "Log", "Log", "Log", "mole V"));
+			output_msg(sformatf("   %-13s%12s%12s%10s%10s%10s%10s\n\n",
+				"Species", "Molality", "Activity", "Molality", "Activity", "Gamma", "cm³/mol"));
+		}
 	}
-#ifdef NO_UTF8_ENCODING
-	output_msg(sformatf("   %-13s%12s%12s%10s%10s%10s%10s\n\n", "Species",
-			   "Molality", "Activity", "Molality", "Activity", "Gamma", "cm3/mol"));
 #else
-	output_msg(sformatf("   %-13s%12s%12s%10s%10s%10s%11s\n\n", "Species",
-			   "Molality", "Activity", "Molality", "Activity", "Gamma", "cm³/mol"));
+		print_centered("Distribution of species");
+/*
+ *   Heading for species
+ */
+		if (pitzer_model == TRUE)
+		{
+			if (ICON == TRUE)
+			{
+				output_msg(sformatf("%60s%10s\n", "MacInnes", "MacInnes"));
+				output_msg(sformatf("%40s%10s%10s%10s%10s\n",
+					"MacInnes", "Log", "Log", "Log", "mole V"));
+			}
+			else
+			{
+				output_msg(sformatf("%60s%10s\n", "Unscaled", "Unscaled"));
+				output_msg(sformatf("%40s%10s%10s%10s%10s\n",
+					"Unscaled", "Log", "Log", "Log", "mole V"));
+			}
+		}
+		else
+		{
+			output_msg(sformatf("%50s%10s%10s%10s\n", "Log", "Log", "Log", "mole V"));
+		}
+#ifdef NO_UTF8_ENCODING
+		output_msg(sformatf("   %-13s%12s%12s%10s%10s%10s%10s\n\n", "Species",
+			"Molality", "Activity", "Molality", "Activity", "Gamma", "cm3/mol"));
+#else
+		output_msg(sformatf("   %-13s%12s%12s%10s%10s%10s%11s\n\n", "Species",
+			"Molality", "Activity", "Molality", "Activity", "Gamma", "cm³/mol"));
+#endif
 #endif
 /*
  *   Print list of species
@@ -1506,9 +1541,9 @@ print_species(void)
 	name = s_hplus->secondary->elt->name;
 	for (i = 0; i < (int)species_list.size(); i++)
 	{
-/*
- *   Get name of master species
- */
+		/*
+		 *   Get name of master species
+		 */
 		if (species_list[i].s->type == EX)
 			continue;
 		if (species_list[i].s->type == SURF)
@@ -1523,14 +1558,14 @@ print_species(void)
 			master_ptr = species_list[i].master_s->primary;
 			name1 = species_list[i].master_s->primary->elt->name;
 		}
-/*
- *   Check if new master species, print total molality
- */
+		/*
+		 *   Check if new master species, print total molality
+		 */
 		if (name1 != name)
 		{
 			name = name1;
 			output_msg(sformatf("%-11s%12.3e\n", name,
-					   (double) (master_ptr->total / mass_water_aq_x)));
+				(double)(master_ptr->total / mass_water_aq_x)));
 			min = censor * master_ptr->total / mass_water_aq_x;
 			if (min > 0)
 			{
@@ -1541,9 +1576,9 @@ print_species(void)
 				min = -1000.;
 			}
 		}
-/*
- *   Print species data
- */
+		/*
+		 *   Print species data
+		 */
 		if (species_list[i].s->lm > min)
 		{
 			if (species_list[i].s == s_h2o)
@@ -1554,25 +1589,67 @@ print_species(void)
 			{
 				lm = species_list[i].s->lm;
 			}
+#ifdef NPP
+			if (SC)
+			{
+				output_msg(sformatf(
+					"   %-13s%12.3e%13.3e%9.3f",
+					species_list[i].s->name,
+					(double)((species_list[i].s->moles) / mass_water_aq_x),
+					(double)under(species_list[i].s->lm + species_list[i].s->lg),
+					(double)pow(10, species_list[i].s->lg)));
+				if (species_list[i].s->logk[vm_tc] || species_list[i].s == s_hplus)
+					output_msg(sformatf("%10.2f", (double)species_list[i].s->logk[vm_tc]));
+				else
+					output_msg(sformatf("      (0) "));
+				if (species_list[i].s->dw_t_visc || !strcmp(species_list[i].s->name, "Cl-"))
+					output_msg(sformatf("%9.2f", (double)100 * species_list[i].s->dw_t_visc));
+				else
+					output_msg(sformatf("     (0)  "));
+				if (species_list[i].s->dw_t_SC)
+					output_msg(sformatf("%9.2f\n", (double)100 * species_list[i].s->dw_t_SC / SC));
+				else
+					output_msg(sformatf("     (0)\n"));
+			}
+			else
+			{
+				output_msg(sformatf(
+					"   %-13s%12.3e%12.3e%10.3f%10.3f%10.3f",
+					species_list[i].s->name,
+					(double)((species_list[i].s->moles) / mass_water_aq_x),
+					(double)under(species_list[i].s->lm + species_list[i].s->lg), (double)lm,
+					(double)(species_list[i].s->lm + species_list[i].s->lg),
+					(double)species_list[i].s->lg));
+				if (species_list[i].s->logk[vm_tc] || species_list[i].s == s_hplus)
+					output_msg(sformatf("%10.2f", (double)species_list[i].s->logk[vm_tc]));
+				else
+					output_msg(sformatf("      (0)  "));
+				output_msg(sformatf("\n"));
+			}
+#else
 			output_msg(sformatf(
-					   "   %-13s%12.3e%12.3e%10.3f%10.3f%10.3f",
-					   species_list[i].s->name,
-					   (double) ((species_list[i].s->moles) /
-								 mass_water_aq_x),
-					   (double) under(species_list[i].s->lm +
-									  species_list[i].s->lg), (double) lm,
-					   (double) (species_list[i].s->lm +
-								 species_list[i].s->lg),
-					   (double) species_list[i].s->lg));
+				"   %-13s%12.3e%12.3e%10.3f%10.3f%10.3f",
+				species_list[i].s->name,
+				(double)((species_list[i].s->moles) / mass_water_aq_x),
+				(double)under(species_list[i].s->lm + species_list[i].s->lg), (double)lm,
+				(double)(species_list[i].s->lm + species_list[i].s->lg),
+				(double)species_list[i].s->lg));
 			//if (species_list[i].s->logk[vm_tc] || !strcmp(species_list[i].s->name, "H+"))
 			if (species_list[i].s->logk[vm_tc] || species_list[i].s == s_hplus)
-				output_msg(sformatf("%10.2f\n",
-					   (double) species_list[i].s->logk[vm_tc]));
+				output_msg(sformatf("%10.2f\n", (double)species_list[i].s->logk[vm_tc]));
 			else
 				output_msg(sformatf("     (0)  \n"));
+#endif
 		}
 	}
 	output_msg(sformatf("\n"));
+#ifdef NPP
+	if (SC)
+	{
+		output_msg(sformatf(" ¹: Contribution to the relative viscosity change ((viscos / viscos_0 - 1) x 100).\n"));
+		output_msg(sformatf(" ²: Contribution to the specific conductance (Transport Number x 100).\n\n"));
+	}
+#endif
 	return (OK);
 }
 /* ---------------------------------------------------------------------- */

From dcf01e46e9e2cf6bc39c943042343aa3a066659c Mon Sep 17 00:00:00 2001
From: Darth Vader <darth@empire.com>
Date: Fri, 14 Mar 2025 18:23:12 +0000
Subject: [PATCH 300/384] Squashed 'phreeqc3-doc/' changes from
 71e7c5a0..394240f2

394240f2 Tony changes to basicsubs, updated viscosity for Sr, NH4, and tidied databases.

git-subtree-dir: phreeqc3-doc
git-subtree-split: 394240f20af07dabe460ea1f6ce11016f7427362
---
 RELEASE.TXT | 32 ++++++++++++++++++++++++++++++++
 1 file changed, 32 insertions(+)

diff --git a/RELEASE.TXT b/RELEASE.TXT
index e3bbd003..cec40ef3 100644
--- a/RELEASE.TXT
+++ b/RELEASE.TXT
@@ -1,4 +1,36 @@
 Version @PHREEQC_VER@: @PHREEQC_DATE@
+	-----------------
+	March 11, 2025
+	-----------------
+	PHREEQC:  Adjustments to Sr+2 and NH4+ viscosity,
+	molar volume, and diffusion coefficient parameters 
+	in Amm.dat and phreeqc.dat. Tidied databases for 
+	readability: 
+		Amm.dat,
+		database.zip,
+		iso.dat,
+		llnl.dat,
+		minteq.dat,
+		minteq.v4.dat,
+		phreeqc.dat,
+		phreeqc_rates.dat, and
+		pitzer.dat,
+		sit.dat,
+		Tipping_Hurley.dat,
+		wateq4f.dat.
+		
+	-----------------
+	March 10, 2025
+	-----------------
+	PHREEQC:  Version at hydrochemistry.eu has additional
+	print of viscosity contribution of species.
+	
+	-----------------
+	March 10, 2025
+	-----------------
+	PHREEQC:  Bug_fix for t_sc("") in basicsubs. 
+
+Version 3.8.7: February 25, 2025
 	-----------------
 	February 20, 2025
 	-----------------

From febfa05e38044719e80b19c6a74a6070fce3c1e7 Mon Sep 17 00:00:00 2001
From: Darth Vader <darth@empire.com>
Date: Fri, 14 Mar 2025 18:23:15 +0000
Subject: [PATCH 301/384] Squashed 'src/' changes from 0eb2b934..b15a6bde

b15a6bde Merge commit '7ec217d47bfff56057000e1ac954d46b31417083'
7ec217d4 Squashed 'phreeqcpp/' changes from a4886d6..b24dedb

git-subtree-dir: src
git-subtree-split: b15a6bded75060c7f1b9456de3892e307f5c6674
---
 phreeqcpp/basicsubs.cpp  |  19 ++---
 phreeqcpp/class_main.cpp |  68 +++---------------
 phreeqcpp/print.cpp      | 151 +++++++++++++++++++++++++++++----------
 3 files changed, 133 insertions(+), 105 deletions(-)

diff --git a/phreeqcpp/basicsubs.cpp b/phreeqcpp/basicsubs.cpp
index adac2736..1f3b83e8 100644
--- a/phreeqcpp/basicsubs.cpp
+++ b/phreeqcpp/basicsubs.cpp
@@ -262,8 +262,9 @@ calc_SC(void)
 {
 	class species *s_ptr;
 	int i;
-	LDBLE ka, l_z, Dw, ff, sqrt_mu, a, a2, a3, av, v_Cl = 1;
+	LDBLE ka, l_z, Dw, ff, sqrt_mu, a, a2, a3, av, v_Cl = 1, Dw_SC;
 	SC = 0;
+	Dw_SC = 1e4 * F_C_MOL * F_C_MOL / (R_KJ_DEG_MOL * 298.15e3); // for recalculating Dw to ll0
 	sqrt_mu = sqrt(mu_x);
 	bool Falk = false;
 	s_ptr = s_search("H+");
@@ -347,9 +348,9 @@ calc_SC(void)
 			if (correct_Dw)
 				s_x[i]->dw_corr = Dw;
 			s_x[i]->dw_t_SC = s_x[i]->moles / mass_water_aq_x * l_z * l_z * Dw;
+			s_x[i]->dw_t_SC *= 1e3 * Dw_SC;
 			SC += s_x[i]->dw_t_SC;
 		}
-		SC *= 1e7 * F_C_MOL * F_C_MOL / (R_KJ_DEG_MOL * 298150.0);
 		return (SC);
 	}
 	else
@@ -364,7 +365,7 @@ calc_SC(void)
 			      Dw      dw_t    a     a2      visc  a3 = (0) or >5
 			 -dw 1.03e-9  -14    4.03  0.8341  1.679    # Li+, ka = DH_B * a * (1 + (vm - v0))^a2 * mu^0.5
 		 */
-		LDBLE q, sqrt_q, B1, B2, m_plus, m_min, eq_plus, eq_min, eq_dw_plus, eq_dw_min, z_plus, z_min, t1, Dw_SC;
+		LDBLE q, sqrt_q, B1, B2, m_plus, m_min, eq_plus, eq_min, eq_dw_plus, eq_dw_min, z_plus, z_min, t1;
 
 		m_plus = m_min = eq_plus = eq_min = eq_dw_plus = eq_dw_min = z_plus = z_min = 0;
 		SC = 0;
@@ -432,7 +433,7 @@ calc_SC(void)
 		mu_min  = 3 * m_min  * (z_min - 1) + m_min;
 		mu_plus = 3 * m_plus * (z_plus - 1) + m_plus;
 
-		Dw_SC = 1e4 * F_C_MOL * F_C_MOL / (R_KJ_DEG_MOL * 298.15e3); // for recalculating Dw to ll0
+		//Dw_SC = 1e4 * F_C_MOL * F_C_MOL / (R_KJ_DEG_MOL * 298.15e3); // for recalculating Dw to ll0
 		t1 = calc_solution_volume();
 		ll_SC = 0.5e3 * (eq_plus + eq_min) / t1 * mass_water_aq_x / t1; // recalculates ll to SC in uS/cm, with mu in mol/kgw
 
@@ -466,7 +467,8 @@ calc_SC(void)
 				if (correct_Dw)
 					s_x[i]->dw_corr = Dw;
 				s_x[i]->dw_t_SC = s_x[i]->moles / mass_water_aq_x * l_z * l_z * Dw;
-				SC += s_x[i]->dw_t_SC * 1e3 * Dw_SC;
+				s_x[i]->dw_t_SC *= 1e3 * Dw_SC;
+				SC += s_x[i]->dw_t_SC;
 			}
 			else
 			{
@@ -520,11 +522,11 @@ calc_SC(void)
 				a = (lz > 0 ? mu_plus / (eq_plus * a2) : mu_min / (eq_min * a2));
 				t1 *= s_x[i]->moles * l_z * l_z / a;
 				t1 *= ll_SC;
-				s_x[i]->dw_t_SC = t1 / (1e3 * Dw_SC);
+				s_x[i]->dw_t_SC = t1;
 				SC += t1;
 			}
 		}
-		return SC;
+ 		return SC;
 	}
 }
 
@@ -1270,8 +1272,7 @@ calc_t_sc(const char* name)
 		calc_SC();
 		if (!SC)
 			return (0);
-		LDBLE t = s_ptr->dw_t_SC * 1e7 * F_C_MOL * F_C_MOL / (R_KJ_DEG_MOL * 298150.0);
-		return (t / SC);
+		return s_ptr->dw_t_SC / SC;
 	}
 	return (0);
 }
diff --git a/phreeqcpp/class_main.cpp b/phreeqcpp/class_main.cpp
index 79e6475f..abd19625 100644
--- a/phreeqcpp/class_main.cpp
+++ b/phreeqcpp/class_main.cpp
@@ -224,6 +224,7 @@ main_method(int argc, char *argv[])
 		}
 #ifdef NPP
 #ifdef DOS
+		SetConsoleOutputCP(CP_UTF8);
 		write_banner();
 #endif
 #else
@@ -295,64 +296,6 @@ main_method(int argc, char *argv[])
 	return 0;
 }
 #endif //TEST_COPY
-#ifdef NPP
-/* ---------------------------------------------------------------------- */
-int Phreeqc::
-write_banner(void)
-/* ---------------------------------------------------------------------- */
-{
-#ifdef TESTING
-	return OK;
-#endif
-#ifndef NO_UTF8_ENCODING
-	char buffer[80];
-	int len, indent;
-	screen_msg(
-			   "              ÛßßßßßßßßßßßßßßßßßßßßßßßßßßßßßßßßßßßßßßßßßßßßßßßßßÛ\n");
-	screen_msg(
-			   "              º                                                 º\n");
-
-	/* version */
-#ifdef NPP
-	len = sprintf(buffer, "* PHREEQC-%s *", "3.8.0");
-#else
-	len = sprintf(buffer, "* PHREEQC-%s *", "@VERSION@");
-#endif
-	indent = (49 - len) / 2;
-	screen_msg(sformatf("%14cº%*c%s%*cº\n", ' ', indent, ' ', buffer,
-			   49 - indent - len, ' '));
-
-	screen_msg(
-			   "              º                                                 º\n");
-	screen_msg(
-			   "              º        A hydrogeochemical transport model       º\n");
-	screen_msg(
-			   "              º                                                 º\n");
-	screen_msg(
-			   "              º                       by                        º\n");
-	screen_msg(
-			   "              º         D.L. Parkhurst and C.A.J. Appelo        º\n");
-	screen_msg(
-			   "              º                                                 º\n");
-
-
-	/* date */
-#ifdef NPP
-	len = sprintf(buffer, "%s", "August 27, 2024, with bug-fixes and new items");
-#else
-	len = sprintf(buffer, "%s", "@VER_DATE@");
-#endif
-	indent = (49 - len) / 2;
-	screen_msg(sformatf("%14cº%*c%s%*cº\n", ' ', indent, ' ', buffer,
-			   49 - indent - len, ' '));
-
-	screen_msg(
-			   "              ÛÜÜÜÜÜÜÜÜÜÜÜÜÜÜÜÜÜÜÜÜÜÜÜÜÜÜÜÜÜÜÜÜÜÜÜÜÜÜÜÜÜÜÜÜÜÜÜÜÜÛ\n\n");
-
-#endif
-	return 0;
-}
-#else
 /* ---------------------------------------------------------------------- */
 int Phreeqc::
 write_banner(void)
@@ -370,7 +313,11 @@ write_banner(void)
 			   "              ║                                            ║\n");
 
 	/* version */
+#ifdef NPP
+	len = snprintf(buffer, sizeof(buffer), "* PHREEQC-%s *", "3.8.7");
+#else
 	len = snprintf(buffer, sizeof(buffer), "* PHREEQC-%s *", "@VERSION@");
+#endif
 	indent = (44 - len) / 2;
 	screen_msg(sformatf("%14c║%*c%s%*c║\n", ' ', indent, ' ', buffer,
 			   44 - indent - len, ' '));
@@ -390,7 +337,11 @@ write_banner(void)
 
 
 	/* date */
+#ifdef NPP
+	len = snprintf(buffer, sizeof(buffer), "%s", "February 25, 2025");
+#else
 	len = snprintf(buffer, sizeof(buffer), "%s", "@VER_DATE@");
+#endif
 	indent = (44 - len) / 2;
 	screen_msg(sformatf("%14c║%*c%s%*c║\n", ' ', indent, ' ', buffer,
 			   44 - indent - len, ' '));
@@ -400,7 +351,6 @@ write_banner(void)
 #endif
 	return 0;
 }
-#endif
 
 /* ---------------------------------------------------------------------- */
 int Phreeqc::
diff --git a/phreeqcpp/print.cpp b/phreeqcpp/print.cpp
index 4aa70fb6..35fd1998 100644
--- a/phreeqcpp/print.cpp
+++ b/phreeqcpp/print.cpp
@@ -1469,35 +1469,70 @@ print_species(void)
 	if (pr.species == FALSE || pr.all == FALSE)
 		return (OK);
 	min = -1000;
-	print_centered("Distribution of species");
-/*
- *   Heading for species
- */
+#ifdef NPP
+	print_centered("Distribution and properties of species");
 	if (pitzer_model == TRUE)
 	{
 		if (ICON == TRUE)
 		{
-			output_msg(sformatf("%60s%10s\n", "MacInnes", "MacInnes"));
-			output_msg(sformatf("%40s%10s%10s%10s%10s\n",
-					   "MacInnes", "Log", "Log", "Log", "mole V"));
+			output_msg(sformatf("%40s%10s\n", "MacInnes", "MacInnes"));
+			output_msg(sformatf("   %-13s%11s%13s%9s%10s%10s%8s\n",
+				"Species", "Molality", "Activity", "Gamma", "mole V", "f_VISC¹", "t_SC²"));
 		}
 		else
 		{
-			output_msg(sformatf("%60s%10s\n", "Unscaled", "Unscaled"));
-			output_msg(sformatf("%40s%10s%10s%10s%10s\n",
-					   "Unscaled", "Log", "Log", "Log", "mole V"));
+			output_msg(sformatf("%40s%10s\n", "Unscaled", "Unscaled"));
+			output_msg(sformatf("   %-13s%11s%13s%9s%10s%10s%8s\n",
+				"Species", "Molality", "Activity", "Gamma", "mole V", "f_VISC¹", "t_SC²"));
 		}
 	}
 	else
 	{
-		output_msg(sformatf("%50s%10s%10s%10s\n", "Log", "Log", "Log", "mole V"));
+		if (SC)
+		{
+			output_msg(sformatf("   %-13s%11s%13s%9s%10s%10s%8s\n",
+				"Species", "Molality", "Activity", "Gamma", "mole V", "f_VISC¹", "t_SC²"));
+			output_msg(sformatf("%27s%-14s%-9s%11s%-9s%-9s\n\n",
+				"mol/kgw", "        -", "     -", "cm³/mol", "    %", "     %"));
+		}
+		else
+		{
+			output_msg(sformatf("%50s%10s%10s%10s\n", "Log", "Log", "Log", "mole V"));
+			output_msg(sformatf("   %-13s%12s%12s%10s%10s%10s%10s\n\n",
+				"Species", "Molality", "Activity", "Molality", "Activity", "Gamma", "cm³/mol"));
+		}
 	}
-#ifdef NO_UTF8_ENCODING
-	output_msg(sformatf("   %-13s%12s%12s%10s%10s%10s%10s\n\n", "Species",
-			   "Molality", "Activity", "Molality", "Activity", "Gamma", "cm3/mol"));
 #else
-	output_msg(sformatf("   %-13s%12s%12s%10s%10s%10s%11s\n\n", "Species",
-			   "Molality", "Activity", "Molality", "Activity", "Gamma", "cm³/mol"));
+		print_centered("Distribution of species");
+/*
+ *   Heading for species
+ */
+		if (pitzer_model == TRUE)
+		{
+			if (ICON == TRUE)
+			{
+				output_msg(sformatf("%60s%10s\n", "MacInnes", "MacInnes"));
+				output_msg(sformatf("%40s%10s%10s%10s%10s\n",
+					"MacInnes", "Log", "Log", "Log", "mole V"));
+			}
+			else
+			{
+				output_msg(sformatf("%60s%10s\n", "Unscaled", "Unscaled"));
+				output_msg(sformatf("%40s%10s%10s%10s%10s\n",
+					"Unscaled", "Log", "Log", "Log", "mole V"));
+			}
+		}
+		else
+		{
+			output_msg(sformatf("%50s%10s%10s%10s\n", "Log", "Log", "Log", "mole V"));
+		}
+#ifdef NO_UTF8_ENCODING
+		output_msg(sformatf("   %-13s%12s%12s%10s%10s%10s%10s\n\n", "Species",
+			"Molality", "Activity", "Molality", "Activity", "Gamma", "cm3/mol"));
+#else
+		output_msg(sformatf("   %-13s%12s%12s%10s%10s%10s%11s\n\n", "Species",
+			"Molality", "Activity", "Molality", "Activity", "Gamma", "cm³/mol"));
+#endif
 #endif
 /*
  *   Print list of species
@@ -1506,9 +1541,9 @@ print_species(void)
 	name = s_hplus->secondary->elt->name;
 	for (i = 0; i < (int)species_list.size(); i++)
 	{
-/*
- *   Get name of master species
- */
+		/*
+		 *   Get name of master species
+		 */
 		if (species_list[i].s->type == EX)
 			continue;
 		if (species_list[i].s->type == SURF)
@@ -1523,14 +1558,14 @@ print_species(void)
 			master_ptr = species_list[i].master_s->primary;
 			name1 = species_list[i].master_s->primary->elt->name;
 		}
-/*
- *   Check if new master species, print total molality
- */
+		/*
+		 *   Check if new master species, print total molality
+		 */
 		if (name1 != name)
 		{
 			name = name1;
 			output_msg(sformatf("%-11s%12.3e\n", name,
-					   (double) (master_ptr->total / mass_water_aq_x)));
+				(double)(master_ptr->total / mass_water_aq_x)));
 			min = censor * master_ptr->total / mass_water_aq_x;
 			if (min > 0)
 			{
@@ -1541,9 +1576,9 @@ print_species(void)
 				min = -1000.;
 			}
 		}
-/*
- *   Print species data
- */
+		/*
+		 *   Print species data
+		 */
 		if (species_list[i].s->lm > min)
 		{
 			if (species_list[i].s == s_h2o)
@@ -1554,25 +1589,67 @@ print_species(void)
 			{
 				lm = species_list[i].s->lm;
 			}
+#ifdef NPP
+			if (SC)
+			{
+				output_msg(sformatf(
+					"   %-13s%12.3e%13.3e%9.3f",
+					species_list[i].s->name,
+					(double)((species_list[i].s->moles) / mass_water_aq_x),
+					(double)under(species_list[i].s->lm + species_list[i].s->lg),
+					(double)pow(10, species_list[i].s->lg)));
+				if (species_list[i].s->logk[vm_tc] || species_list[i].s == s_hplus)
+					output_msg(sformatf("%10.2f", (double)species_list[i].s->logk[vm_tc]));
+				else
+					output_msg(sformatf("      (0) "));
+				if (species_list[i].s->dw_t_visc || !strcmp(species_list[i].s->name, "Cl-"))
+					output_msg(sformatf("%9.2f", (double)100 * species_list[i].s->dw_t_visc));
+				else
+					output_msg(sformatf("     (0)  "));
+				if (species_list[i].s->dw_t_SC)
+					output_msg(sformatf("%9.2f\n", (double)100 * species_list[i].s->dw_t_SC / SC));
+				else
+					output_msg(sformatf("     (0)\n"));
+			}
+			else
+			{
+				output_msg(sformatf(
+					"   %-13s%12.3e%12.3e%10.3f%10.3f%10.3f",
+					species_list[i].s->name,
+					(double)((species_list[i].s->moles) / mass_water_aq_x),
+					(double)under(species_list[i].s->lm + species_list[i].s->lg), (double)lm,
+					(double)(species_list[i].s->lm + species_list[i].s->lg),
+					(double)species_list[i].s->lg));
+				if (species_list[i].s->logk[vm_tc] || species_list[i].s == s_hplus)
+					output_msg(sformatf("%10.2f", (double)species_list[i].s->logk[vm_tc]));
+				else
+					output_msg(sformatf("      (0)  "));
+				output_msg(sformatf("\n"));
+			}
+#else
 			output_msg(sformatf(
-					   "   %-13s%12.3e%12.3e%10.3f%10.3f%10.3f",
-					   species_list[i].s->name,
-					   (double) ((species_list[i].s->moles) /
-								 mass_water_aq_x),
-					   (double) under(species_list[i].s->lm +
-									  species_list[i].s->lg), (double) lm,
-					   (double) (species_list[i].s->lm +
-								 species_list[i].s->lg),
-					   (double) species_list[i].s->lg));
+				"   %-13s%12.3e%12.3e%10.3f%10.3f%10.3f",
+				species_list[i].s->name,
+				(double)((species_list[i].s->moles) / mass_water_aq_x),
+				(double)under(species_list[i].s->lm + species_list[i].s->lg), (double)lm,
+				(double)(species_list[i].s->lm + species_list[i].s->lg),
+				(double)species_list[i].s->lg));
 			//if (species_list[i].s->logk[vm_tc] || !strcmp(species_list[i].s->name, "H+"))
 			if (species_list[i].s->logk[vm_tc] || species_list[i].s == s_hplus)
-				output_msg(sformatf("%10.2f\n",
-					   (double) species_list[i].s->logk[vm_tc]));
+				output_msg(sformatf("%10.2f\n", (double)species_list[i].s->logk[vm_tc]));
 			else
 				output_msg(sformatf("     (0)  \n"));
+#endif
 		}
 	}
 	output_msg(sformatf("\n"));
+#ifdef NPP
+	if (SC)
+	{
+		output_msg(sformatf(" ¹: Contribution to the relative viscosity change ((viscos / viscos_0 - 1) x 100).\n"));
+		output_msg(sformatf(" ²: Contribution to the specific conductance (Transport Number x 100).\n\n"));
+	}
+#endif
 	return (OK);
 }
 /* ---------------------------------------------------------------------- */

From a3aa597dd53a2001e4879dbbc09e9f3658a3c1c8 Mon Sep 17 00:00:00 2001
From: Darth Vader <darth@empire.com>
Date: Fri, 14 Mar 2025 18:23:18 +0000
Subject: [PATCH 302/384] Squashed 'database/' changes from ec0212de..dd98e151

dd98e151 Tony's changes Mar 12 plus my corrections.
c61c35ec Tony changes to basicsubs, updated viscosity for Sr, NH4, and tidied databases.

git-subtree-dir: database
git-subtree-split: dd98e151672348f240062be7fe72242e86226696
---
 Amm.dat            |    30 +-
 Tipping_Hurley.dat |   132 +-
 iso.dat            |    78 +-
 llnl.dat           | 11074 ++++++++++-----------
 minteq.dat         |   244 +-
 minteq.v4.dat      | 22380 +++++++++++++++++++++----------------------
 phreeqc.dat        |    30 +-
 phreeqc_rates.dat  |    32 +-
 pitzer.dat         |    20 +-
 sit.dat            |   269 +-
 wateq4f.dat        |   249 +-
 11 files changed, 17268 insertions(+), 17270 deletions(-)

diff --git a/Amm.dat b/Amm.dat
index c095a395..58d6c0d9 100644
--- a/Amm.dat
+++ b/Amm.dat
@@ -76,7 +76,7 @@ H+ = H+
 # If a_v_dif <> 0, Dw(TK) *= (viscos_0_tc / viscos)^a_v_dif in TRANSPORT.
 e- = e-
 H2O = H2O
-	-dw 2.299e-9 -254
+	-dw 2.299e-9 -249 # Holz et al., Phys. Chem. Chem. Phys., 2000, 2, 4740.
 # H2O + 0.01e- = H2O-0.01; -log_k -9 # aids convergence
 Li+ = Li+
 	-gamma 6 0 # The apparent volume parameters are defined in ref. 1 & 2
@@ -107,9 +107,9 @@ Ca+2 = Ca+2
 	-dw 0.792e-9 34 5.411 0 1.046
 Sr+2 = Sr+2
 	-gamma 5.26 0.121
-	-Vm -1.57e-2 -10.15 10.18 -2.36 0.86 5.26 0.859 -27 -4.1e-3 1.97
-	-viscosity 0.472 -0.252 5.51e-3 3.67e-3 0 1.876
-	-dw 0.794e-9 149 0.805 1.961 1e-9 0.7876
+	-Vm -5.6e-2 -10.15 9.90 -2.36 0.807 5.26 2.72 -82.7 -1.37e-2 0.956
+	-viscosity 0.493 -0.255 2.3e-3 4.2e-3 -3.8e-3 1.762
+	-dw 0.794e-9 18 0.681 2.069 0.965 0.271
 Ba+2 = Ba+2
 	-gamma 5 0
 	-gamma 4 0.153 # Barite solubility
@@ -155,7 +155,7 @@ NO3- = NO3-
 AmmH+ = AmmH+
 	-gamma 2.5 0
 	-Vm 5.35 2.345 3.72 -2.88 1.55 2.5 -4.54 217 2.344e-2 0.569
-	-viscosity 9.9e-2 -0.159 1.36e-2 6.51e-3 3.21e-2 0.972
+	-viscosity 6.94e-2 -0.141 2.04e-2 9.4e-3 3.73e-2 0.898
 	-dw 1.98e-9 203 1.47 2.644 6.81e-2
 H3BO3 = H3BO3
 	-Vm 7.0643 8.8547 3.5844 -3.1451 -0.2 # supcrt
@@ -170,7 +170,7 @@ F- = F-
 	-viscosity 0 2.85e-2 1.35e-2 6.11e-2 4.38e-3 1.384 0.586
 	-dw 1.46e-9 -36 4.352
 Br- = Br-
-	-gamma 3 0
+	-gamma 3 0.045
 	-Vm 6.72 2.85 4.21 -3.14 1.38 0 -9.56e-2 7.08 -1.56e-3 1
 	-viscosity -6.98e-2 -0.141 1.78e-2 0.159 7.76e-3 6.25e-2 0.859
 	-dw 2.09e-9 208 3.5 0 0.5737
@@ -199,7 +199,7 @@ Mtg = Mtg # CH4
 	-Vm 9.01 -1.11 0 -1.85 -1.5 # Hnedkovsky et al., 1996, JCT 28, 125
 	-dw 1.85e-9
 Ntg = Ntg # N2
-	-Vm 7 # Pray et al., 1952, IEC 44 1146
+	-Vm 7 # Pray et al., 1952, IEC 44, 1146
 	-dw 1.96e-9 -90 # Cadogan et al. 2014, JCED 59, 519
 H2Sg = H2Sg # H2S
 	-Vm 1.39 28.3 0 -7.22 -0.59 # Hnedkovsky et al., 1996, JCT 28, 125
@@ -304,7 +304,7 @@ NO3- + 2 H+ + 2 e- = NO2- + H2O
 #	  -delta_h -187.055	  kcal
 #	-gamma 2.5 0
 #	-Vm 5.35 2.345 3.72 -2.88 1.55 2.5 -4.54 217 2.344e-2 0.569
-#	-viscosity 9.9e-2 -0.159 1.36e-2 6.51e-3 3.21e-2 0.972
+#	-viscosity 6.94e-2 -0.141 2.04e-2 9.4e-3 3.73e-2 0.898
 #	-dw 1.98e-9 203 1.47 2.644 6.81e-2
 AmmH+ = Amm + H+
 #NH4+ = NH3 + H+
@@ -312,14 +312,14 @@ AmmH+ = Amm + H+
 	-delta_h 12.48 kcal
 	-analytic 0.6322 -0.001225 -2835.76
 	-Vm 6.69 2.8 3.58 -2.88 1.43
-	-viscosity 0.08 0 0 7.82e-3 -0.134 -0.986
+	-viscosity 0 -2.24e-2 0.101 8.66e-3 2.86e-2 -0.143 -0.769
 	-dw 2.28e-9
 AmmH+ + SO4-2 = AmmHSO4-
 #NH4+ + SO4-2 = NH4SO4-
-	-gamma 2.08 -0.0416
-	-log_k	1.211; -delta_h 8.56 kJ
+	-gamma 2.10 -0.0419
+	-log_k	1.212;	-delta_h 8.61 kJ
 	-Vm -8.78 0 -36.09 0 -8.60 0 87.62 0 -0.3123 0.1172
-	-viscosity 0 0.116 -8.6e-3 0.159 -9.3e-3 0.522 0.627
+	-viscosity 0 0.121 -8e-3 0.177 -8e-3 0.512 0.629
 	-dw 0.9e-9 100 2.1 2 0
 H3BO3 = H2BO3- + H+
 	-log_k -9.24
@@ -372,7 +372,7 @@ Ca+2 + CO3-2 + H+ = CaHCO3+
 	-log_k 10.91; -delta_h 4.38 kcal
 	-analytic -6.009 3.377e-2 2044
 	-gamma 6 0
-	-Vm 30.19 .01 5.75 -2.78 .308 5.4
+	-Vm 3.19 .01 5.75 -2.78 .308 5.4
 	-dw 5.06e-10
 Ca+2 + SO4-2 = CaSO4
 	-log_k 2.25
@@ -1944,7 +1944,7 @@ END
 #   a0 is the ion-size parameter in the extended Debye-H�ckel equation:
 #	f(I^0.5) = I^0.5 / (1 + a0 * DH_B * I^0.5),
 #	a0 = -gamma	  x for cations, = 0 for anions.
-# For details, consult ref. 1.
+# For details, consult ref. 1 and subroutine calc_vm(tc, pa) in prep.cpp.
 # =============================================================================================
 # The viscosity is calculated with a (modified) Jones-Dole equation:
 #    viscos / viscos_0 = 1 + A * Sum(0.5 z_i m_i) + fan * Sum(B_i m_i + D_i m_i n_i)
@@ -1953,7 +1953,7 @@ END
 #    #	   b0	  b1	  b2	 d1	  d2	 d3	tan
 #    z_i is absolute charge number, m_i is molality of i
 #    B_i = b0 + b1 exp(-b2 * tc)
-#    fan = (2 - tan V_i / V_Cl-), corrects for the volume of anions
+#    fan = (2 - tan V_i / V_Cl-), corrects for the volume of anions and neutral species
 #    D_i = d1 * exp(-d2 tc)
 #    n_i = (I^d3 * (1 + fI) + ((z_i^2 + z_i) / 2 � m_i)^d3) / (2 + fI), fI is an ionic strength term.
 # For details, consult ref. 4.
diff --git a/Tipping_Hurley.dat b/Tipping_Hurley.dat
index ea61af2b..80d2f3cb 100644
--- a/Tipping_Hurley.dat
+++ b/Tipping_Hurley.dat
@@ -6,72 +6,72 @@
 
 SOLUTION_MASTER_SPECIES
 
-Ag Ag+ 0 107.868 107.868
-Al Al+3 0 26.9815 26.9815
-Alkalinity CO3-2 1 50.05 50.05
-As H3AsO4 -1 74.9216 74.9216
-As(+3) H3AsO3 0 74.9216 74.9216
-As(+5) H3AsO4 -1 74.9216
-B H3BO3 0 10.81 10.81
-Ba Ba+2 0 137.34 137.34
-Br Br- 0 79.904 79.904
-C CO3-2 2 61.0173 12.0111
-C(+4) CO3-2 2 61.0173
-C(-4) CH4 0 16.042
-Ca Ca+2 0 40.08 40.08
-Cd Cd+2 0 112.4 112.4
-Cl Cl- 0 35.453 35.453
-Cs Cs+ 0 132.905 132.905
-Cu Cu+2 0 63.546 63.546
-Cu(+1) Cu+1 0 63.546
-Cu(+2) Cu+2 0 63.546
-E e- 1 0 0
-F F- 0 18.9984 18.9984
-Fe Fe+2 0 55.847 55.847
-Fe(+2) Fe+2 0 55.847
-Fe(+3) Fe+3 -2 55.847
-Fulvate Fulvate-2 0 650 650
-H H+ -1 1.008 1.008
-H(0) H2 0 1.008
-H(1) H+ -1 1.008
-Humate Humate-2 0 2000 2000
-I I- 0 126.9044 126.9044
-K K+ 0 39.102 39.102
-Li Li+ 0 6.939 6.939
-Mg Mg+2 0 24.312 24.312
-Mn Mn+2 0 54.938 54.938
-Mn(2) Mn+2 0 54.938
-Mn(3) Mn+3 0 54.938
-Mn(6) MnO4-2 0 54.938
-Mn(7) MnO4- 0 54.938
-N NO3- 0 14.0067 14.0067
-N(-3) NH4+ 0 14.0067
-N(0) N2 0 14.0067
-N(+3) NO2- 0 14.0067
-N(+5) NO3- 0 14.0067
-Na Na+ 0 22.9898 22.9898
-Ni Ni+2 0 58.71 58.71
-O H2O 0 16 16
-O(-2) H2O 0 18.016
-O(0) O2 0 16
-P PO4-3 2 30.9738 30.9738
-Pb Pb+2 0 207.19 207.19
-Rb Rb+ 0 85.47 85.47
-S SO4-2 0 96.0616 32.064
-S(-2) H2S 0 32.064
-S(6) SO4-2 0 96.0616
-Se SeO4-2 0 78.96 78.96
-Se(-2) HSe- 0 78.96
-Se(4) SeO3-2 0 78.96
-Se(6) SeO4-2 0 78.96
-Si H4SiO4 0 60.0843 28.0843
-Sr Sr+2 0 87.62 87.62
-Zn Zn+2 0 65.37 65.37
-U UO2+2 0 238.029 238.029
-U(3) U+3 0 238.029 238.029
-U(4) U+4 0 238.029 238.029
-U(5) UO2+ 0 238.029 238.029
-U(6) UO2+2 0 238.029 238.029
+Ag       Ag+            0.0     107.868         107.868
+Al       Al+3           0.0     26.9815         26.9815
+Alkalinity CO3-2        1.0     50.05           50.05
+As       H3AsO4        -1.0     74.9216         74.9216
+As(+3)   H3AsO3         0.0     74.9216         74.9216
+As(+5)   H3AsO4        -1.0     74.9216
+B        H3BO3          0.0     10.81           10.81
+Ba       Ba+2           0.0     137.34          137.34
+Br       Br-            0.0     79.904          79.904
+C        CO3-2          2.0     61.0173         12.0111
+C(+4)    CO3-2          2.0     61.0173
+C(-4)    CH4            0.0     16.042
+Ca       Ca+2           0.0     40.08           40.08
+Cd       Cd+2           0.0     112.4           112.4
+Cl       Cl-            0.0     35.453          35.453
+Cs       Cs+            0.0     132.905         132.905
+Cu       Cu+2           0.0     63.546          63.546
+Cu(+1)   Cu+1           0.0     63.546          
+Cu(+2)   Cu+2           0.0     63.546          
+E        e-             0.0     0.0             0.0
+F        F-             0.0     18.9984         18.9984
+Fe       Fe+2           0.0     55.847          55.847
+Fe(+2)   Fe+2           0.0     55.847
+Fe(+3)   Fe+3           -2.0    55.847
+Fulvate  Fulvate-2      0.0     650.            650.
+H        H+             -1.     1.008           1.008
+H(0)     H2             0.0     1.008
+H(1)     H+             -1.     1.008
+Humate   Humate-2       0.0     2000.           2000.
+I        I-             0.0     126.9044        126.9044
+K        K+             0.0     39.102          39.102
+Li       Li+            0.0     6.939           6.939
+Mg       Mg+2           0.0     24.312          24.312
+Mn       Mn+2           0.0     54.938          54.938
+Mn(2)    Mn+2           0.0     54.938
+Mn(3)    Mn+3           0.0     54.938
+Mn(6)    MnO4-2         0.0     54.938
+Mn(7)    MnO4-          0.0     54.938
+N        NO3-           0.0     14.0067         14.0067
+N(-3)    NH4+           0.0     14.0067
+N(0)     N2             0.0     14.0067
+N(+3)    NO2-           0.0     14.0067
+N(+5)    NO3-           0.0     14.0067
+Na       Na+            0.0     22.9898         22.9898
+Ni       Ni+2           0.0     58.71           58.71
+O        H2O            0.0     16.00           16.00
+O(-2)    H2O            0.0     18.016
+O(0)     O2             0.0     16.00
+P        PO4-3          2.0     30.9738         30.9738
+Pb       Pb+2           0.0     207.19          207.19
+Rb       Rb+            0.0     85.47           85.47
+S        SO4-2          0.0     96.0616         32.064
+S(-2)    H2S            0.0     32.064
+S(6)     SO4-2          0.0     96.0616
+Se       SeO4-2         0.0     78.96           78.96
+Se(-2)   HSe-           0.0     78.96
+Se(4)    SeO3-2         0.0     78.96
+Se(6)    SeO4-2         0.0     78.96
+Si       H4SiO4         0.0     60.0843         28.0843
+Sr       Sr+2           0.0     87.62           87.62
+Zn       Zn+2           0.0     65.37           65.37
+U        UO2+2          0.0     238.0290        238.0290
+U(3)     U+3            0.0     238.0290        238.0290
+U(4)     U+4            0.0     238.0290        238.0290
+U(5)     UO2+           0.0     238.0290        238.0290
+U(6)     UO2+2          0.0     238.0290        238.0290
 
 SOLUTION_SPECIES
 
diff --git a/iso.dat b/iso.dat
index c922df33..8ab59d2f 100644
--- a/iso.dat
+++ b/iso.dat
@@ -3,38 +3,38 @@
 # c:\3rdParty\lsp\lsp.exe  -f2 -k="asis" -ts "iso.dat"
 
 SOLUTION_MASTER_SPECIES
-E e- 1 0 0
-H H3O+ -1 H 1.008
-H(0) H2 0 H
-H(1) H3O+ -1 H
-O H2O 0 O 16
-O(0) O2 0 O
-O(-2) H2O 0 O
-Ca Ca+2 0 Ca 40.08
-Mg Mg+2 0 Mg 24.312
-Na Na+ 0 Na 22.9898
-K K+ 0 K 39.102
-Fe Fe+2 0 Fe 55.847
-Fe(+2) Fe+2 0 Fe
-Fe(+3) Fe+3 -2 Fe
-Al Al+3 0 Al 26.9815
-Si H4SiO4 0 SiO2 28.0843
-Cl Cl- 0 Cl 35.453
-C CO2 0 HCO3 12.0111
-C(4) CO2 0 HCO3
-C(-4) CH4 0 CH4
-S SO4-2 0 S 31.972
-S(6) SO4-2 0 SO4
-S(-2) HS- 1 S
-N NO3- 0 N 14.0067
-N(+5) NO3- 0 N
-N(+3) NO2- 0 N
-N(0) N2 0 N
-N(-3) NH4+ 0 N
-P PO4-3 2 P 30.9738
-F F- 0 F 18.9984
-Br Br- 0 Br 79.904
-Alkalinity CO2 0 50.05 50.05
+E         e-        1         0         0
+H         H3O+      -1        H         1.008
+H(0)      H2        0         H
+H(1)      H3O+      -1        H
+O         H2O       0         O         16
+O(0)      O2        0         O
+O(-2)     H2O       0         O
+Ca        Ca+2      0         Ca        40.08
+Mg        Mg+2      0         Mg        24.312
+Na        Na+       0         Na        22.9898
+K         K+        0         K         39.102
+Fe        Fe+2      0         Fe        55.847
+Fe(+2)    Fe+2      0         Fe
+Fe(+3)    Fe+3      -2        Fe
+Al        Al+3      0         Al        26.9815
+Si        H4SiO4    0         SiO2      28.0843
+Cl        Cl-       0         Cl        35.453
+C         CO2       0         HCO3      12.0111
+C(4)      CO2       0         HCO3
+C(-4)     CH4       0         CH4
+S         SO4-2     0         S         31.972
+S(6)      SO4-2     0         SO4
+S(-2)     HS-       1         S
+N         NO3-      0         N         14.0067
+N(+5)     NO3-      0         N
+N(+3)     NO2-      0         N
+N(0)      N2        0         N
+N(-3)     NH4+      0         N
+P         PO4-3     2         P         30.9738
+F         F-        0         F         18.9984
+Br        Br-       0         Br        79.904
+Alkalinity CO2      0         50.05     50.05
 
 SOLUTION_SPECIES
 H3O+ = H3O+
@@ -639,11 +639,11 @@ CO2(g)
 
 O2(g)
      O2 = O2
-#	log_k	   -2.960
-#	delta_h -1.844  kcal
-	 # log K from llnl.dat  Dec 8, 2010
-	log_k -2.8983
-	-analytic -7.5001e+0 7.8981e-3 0e+0 0e+0 2.0027e+5
+#         log_k        -2.960
+#         delta_h -1.844  kcal
+           # log K from llnl.dat  Dec 8, 2010
+          log_k -2.8983
+          -analytic -7.5001e+0 7.8981e-3 0e+0 0e+0 2.0027e+5
 
 H2(g)
      H2 = H2
@@ -1122,8 +1122,8 @@ ISOTOPE_ALPHAS
 # N2(aq)
         Alpha_15N_N2(aq)/NO3- Log_alpha_15N_N2(aq)/NO3-
 # NH3(aq)
-	Alpha_D_NH3(aq)/H2O(l) Log_alpha_D_NH3(aq)/H2O(l)
-	Alpha_T_NH3(aq)/H2O(l) Log_alpha_T_NH3(aq)/H2O(l)
+          Alpha_D_NH3(aq)/H2O(l) Log_alpha_D_NH3(aq)/H2O(l)
+          Alpha_T_NH3(aq)/H2O(l) Log_alpha_T_NH3(aq)/H2O(l)
         Alpha_15N_NH3(aq)/NO3- Log_alpha_15N_NH3(aq)/NO3-
 # NH4+
         Alpha_D_NH4+/H2O(l) Log_alpha_D_NH4+/H2O(l)
diff --git a/llnl.dat b/llnl.dat
index 64b2c231..37725f06 100644
--- a/llnl.dat
+++ b/llnl.dat
@@ -44,684 +44,684 @@ NAMED_EXPRESSIONS
 # formation of O2 from H2O
 # 2H2O =  O2 + 4H+ + 4e-
 #
-	Log_K_O2
-	 	log_k -85.9951
-		-delta_H 559.543 kJ/mol # Calculated enthalpy of reaction O2
-#	Enthalpy of formation:	-2.9 kcal/mol
-	        -analytic 38.0229 7.99407E-3 -2.7655e+4 -1.4506e+1 199838.45
-#	Range:  0-300
+          Log_K_O2
+                    log_k -85.9951
+                    -delta_H 559.543 kJ/mol # Calculated enthalpy of reaction O2
+#         Enthalpy of formation:        -2.9 kcal/mol
+                  -analytic 38.0229 7.99407E-3 -2.7655e+4 -1.4506e+1 199838.45
+#         Range:  0-300
 
 
 SOLUTION_MASTER_SPECIES
 
-#element species        alk     gfw_formula     element_gfw
+#element  species   alk       gfw_formula         element_gfw
 
-Acetate HAcetate 0 Acetate 59
-Ag Ag+ 0 Ag 107.8682
-Ag(1) Ag+ 0 Ag
-Ag(2) Ag+2 0 Ag
-Al Al+3 0 Al 26.9815
-Alkalinity HCO3- 1 Ca0.5(CO3)0.5 50.05
-Am Am+3 0 Am 243
-Am(+2) Am+2 0 Am
-Am(+3) Am+3 0 Am
-Am(+4) Am+4 0 Am
-Am(+5) AmO2+ 0 Am
-Am(+6) AmO2+2 0 Am
-Ar Ar 0 Ar 39.948
-As H2AsO4- 0 As 74.9216
-As(-3) AsH3 0 As
-As(+3) H2AsO3- 0 As
-As(+5) H2AsO4- 0 As
-Au Au+ 0 Au 196.9665
-Au(+1) Au+ 0 Au
-Au(+3) Au+3 0 Au
-#B        H3BO3          0.0     B               10.811
-B B(OH)3 0 B 10.811
-B(3) B(OH)3 0 B
-B(-5) BH4- 0 B
-Ba Ba+2 0 Ba 137.327
-Be Be+2 0 Be 9.0122
-Br Br- 0 Br 79.904
-Br(-03) Br3- 0 Br
-Br(-1) Br- 0 Br
-Br(0) Br2 0 Br
-Br(1) BrO- 0 Br
-Br(5) BrO3- 0 Br
-Br(7) BrO4- 0 Br
-C(-4) CH4 0 CH4
-C(-3) C2H6 0 C2H6
-C(-2) C2H4 0 C2H4
-C HCO3- 1 HCO3 12.011
-C(+2) CO 0 C
-C(+4) HCO3- 1 HCO3
-Ca Ca+2 0 Ca 40.078
-Cyanide Cyanide- 1 CN 26
-Cd Cd+2 0 Cd 112.411
-Ce Ce+3 0 Ce 140.115
-Ce(+2) Ce+2 0 Ce
-Ce(+3) Ce+3 0 Ce
-Ce(+4) Ce+4 0 Ce
-Cl Cl- 0 Cl 35.4527
-Cl(-1) Cl- 0 Cl
-Cl(1) ClO- 0 Cl
-Cl(3) ClO2- 0 Cl
-Cl(5) ClO3- 0 Cl
-Cl(7) ClO4- 0 Cl
-Co Co+2 0 Co 58.9332
-Co(+2) Co+2 0 Co
-Co(+3) Co+3 0 Co
-Cr CrO4-2 0 CrO4-2 51.9961
-Cr(+2) Cr+2 0 Cr
-Cr(+3) Cr+3 0 Cr
-Cr(+5) CrO4-3 0 Cr
-Cr(+6) CrO4-2 0 Cr
-Cs Cs+ 0 Cs 132.9054
-Cu Cu+2 0 Cu 63.546
-Cu(+1) Cu+1 0 Cu
-Cu(+2) Cu+2 0 Cu
-Dy Dy+3 0 Dy 162.5
-Dy(+2) Dy+2 0 Dy
-Dy(+3) Dy+3 0 Dy
-E e- 1 0 0
-Er Er+3 0 Er 167.26
-Er(+2) Er+2 0 Er
-Er(+3) Er+3 0 Er
-Ethylene Ethylene 0 Ethylene 28.0536
-Eu Eu+3 0 Eu 151.965
-Eu(+2) Eu+2 0 Eu
-Eu(+3) Eu+3 0 Eu
-F F- 0 F 18.9984
-Fe Fe+2 0 Fe 55.847
-Fe(+2) Fe+2 0 Fe
-Fe(+3) Fe+3 -2 Fe
-Ga Ga+3 0 Ga 69.723
-Gd Gd+3 0 Gd 157.25
-Gd(+2) Gd+2 0 Gd
-Gd(+3) Gd+3 0 Gd
-H H+ -1 H 1.0079
-H(0) H2 0 H
-H(+1) H+ -1 0
-He He 0 He 4.0026
-He(0) He 0 He
-Hf Hf+4 0 Hf 178.49
-Hg Hg+2 0 Hg 200.59
-Hg(+1) Hg2+2 0 Hg
-Hg(+2) Hg+2 0 Hg
-Ho Ho+3 0 Ho 164.9303
-Ho(+2) Ho+2 0 Ho
-Ho(+3) Ho+3 0 Ho
-I I- 0 I 126.9045
-I(-03) I3- 0 I
-I(-1) I- 0 I
-I(+1) IO- 0 I
-I(+5) IO3- 0 I
-I(+7) IO4- 0 I
-In In+3 0 In 114.82
-K K+ 0 K 39.0983
-Kr Kr 0 Kr 83.8
-Kr(0) Kr 0 Kr
-La La+3 0 La 138.9055
-La(2) La+2 0 La
-La(3) La+3 0 La
-Li Li+ 0 Li 6.941
-Lu Lu+3 0 Lu 174.967
-Mg Mg+2 0 Mg 24.305
-Mn Mn+2 0 Mn 54.938
-Mn(+2) Mn+2 0 Mn
-Mn(+3) Mn+3 0 Mn
-Mn(+6) MnO4-2 0 Mn
-Mn(+7) MnO4- 0 Mn
-Mo MoO4-2 0 Mo 95.94
-N NH3 1 N 14.0067
-N(-3) NH3 1 N
-N(-03) N3- 0 N
-N(0) N2 0 N
-N(+3) NO2- 0 N
-N(+5) NO3- 0 N
-Na Na+ 0 Na 22.9898
-Nd Nd+3 0 Nd 144.24
-Nd(+2) Nd+2 0 Nd
-Nd(+3) Nd+3 0 Nd
-Ne Ne 0 Ne 20.1797
-#Ne(0)	 Ne		0.0	Ne
-Ni Ni+2 0 Ni 58.69
-Np Np+4 0 Np 237.048
-Np(+3) Np+3 0 Np
-Np(+4) Np+4 0 Np
-Np(+5) NpO2+ 0 Np
-Np(+6) NpO2+2 0 Np
-O H2O 0 O 15.994
-O(-2) H2O 0 0
-O(0) O2 0 O
-O_phthalate O_phthalate-2 0 1 1
-P HPO4-2 2 P 30.9738
-P(-3) PH4+ 0 P
-P(5) HPO4-2 2 P
-Pb Pb+2 0 Pb 207.2
-Pb(+2) Pb+2 0 Pb
-Pb(+4) Pb+4 0 Pb
-Pd Pd+2 0 Pd 106.42
-Pm Pm+3 0 Pm 147
-Pm(+2) Pm+2 0 Pm
-Pm(+3) Pm+3 0 Pm
-Pr Pr+3 0 Pr 140.9076
-Pr(+2) Pr+2 0 Pr
-Pr(+3) Pr+3 0 Pr
-Pu Pu+4 0 Pu 244
-Pu(+3) Pu+3 0 Pu
-Pu(+4) Pu+4 0 Pu
-Pu(+5) PuO2+ 0 Pu
-Pu(+6) PuO2+2 0 Pu
-Ra Ra+2 0 Ra 226.025
-Rb Rb+ 0 Rb 85.4678
-Re ReO4- 0 Re 186.207
-Rn Rn 0 Rn 222
-Ru RuO4-2 0 Ru 101.07
-Ru(+2) Ru+2 0 Ru
-Ru(+3) Ru+3 0 Ru
-Ru(+4) Ru(OH)2+2 0 Ru
-Ru(+6) RuO4-2 0 Ru
-Ru(+7) RuO4- 0 Ru
-Ru(+8) RuO4 0 Ru
-S SO4-2 0 SO4 32.066
-S(-2) HS- 1 S
-S(+2) S2O3-2 0 S
-S(+3) S2O4-2 0 S
-S(+4) SO3-2 0 S
-S(+5) S2O5-2 0 S
-S(+6) SO4-2 0 SO4
-S(+7) S2O8-2 0 S
-S(+8) HSO5- 0 S
-Sb Sb(OH)3 0 Sb 121.75
-Sc Sc+3 0 Sc 44.9559
-Se SeO3-2 0 Se 78.96
-Se(-2) HSe- 0 Se
-Se(+4) SeO3-2 0 Se
-Se(+6) SeO4-2 0 Se
-Si SiO2 0 SiO2 28.0855
-Sm Sm+3 0 Sm 150.36
-Sm(+2) Sm+2 0 Sm
-Sm(+3) Sm+3 0 Sm
-Sn Sn+2 0 Sn 118.71
-Sn(+2) Sn+2 0 Sn
-Sn(+4) Sn+4 0 Sn
-Sr Sr+2 0 Sr 87.62
-Tb Tb+3 0 Tb 158.9253
-Tb(+2) Tb+2 0 Tb
-Tb(+3) Tb+3 0 Tb
-Tc TcO4- 0 Tc 98
-Tc(+3) Tc+3 0 Tc
-Tc(+4) TcO+2 0 Tc
-Tc(+5) TcO4-3 0 Tc
-Tc(+6) TcO4-2 0 Tc
-Tc(+7) TcO4- 0 Tc
-Thiocyanate Thiocyanate- 0 SCN 58
-Th Th+4 0 Th 232.0381
-Ti Ti(OH)4 0 Ti 47.88
-Tl Tl+ 0 Tl 204.3833
-Tl(+1) Tl+ 0 Tl
-Tl(+3) Tl+3 0 Tl
-Tm Tm+3 0 Tm 168.9342
-Tm(+2) Tm+2 0 Tm
-Tm(+3) Tm+3 0 Tm
-U UO2+2 0 U 238.0289
-U(+3) U+3 0 U
-U(+4) U+4 0 U
-U(+5) UO2+ 0 U
-U(+6) UO2+2 0 U
-V VO+2 0 V 50.9415
-V(+3) V+3 0 V
-V(+4) VO+2 0 V
-V(+5) VO2+ 0 V
-W WO4-2 0 W 183.85
-Xe Xe 0 Xe 131.29
-Xe(0) Xe 0 Xe
-Y Y+3 0 Y 88.9059
-Yb Yb+3 0 Yb 173.04
-Yb(+2) Yb+2 0 Yb
-Yb(+3) Yb+3 0 Yb
-Zn Zn+2 0 Zn 65.39
-Zr Zr(OH)2+2 0 Zr 91.224
+Acetate   HAcetate  0         Acetate   59
+Ag        Ag+       0         Ag        107.8682
+Ag(1)     Ag+       0         Ag
+Ag(2)     Ag+2      0         Ag
+Al        Al+3      0         Al        26.9815
+Alkalinity HCO3-    1    Ca0.5(CO3)0.5  50.05
+Am        Am+3      0         Am        243
+Am(+2)    Am+2      0         Am
+Am(+3)    Am+3      0         Am
+Am(+4)    Am+4      0         Am
+Am(+5)    AmO2+     0         Am
+Am(+6)    AmO2+2    0         Am
+Ar        Ar        0         Ar        39.948
+As        H2AsO4-   0         As        74.9216
+As(-3)    AsH3      0         As
+As(+3)    H2AsO3-   0         As
+As(+5)    H2AsO4-   0         As
+Au        Au+       0         Au        196.9665
+Au(+1)    Au+       0         Au
+Au(+3)    Au+3      0         Au
+#B        H3BO3     0.0       B         10.811
+B         B(OH)3    0         B         10.811
+B(3)      B(OH)3    0         B
+B(-5)     BH4-      0         B
+Ba        Ba+2      0         Ba        137.327
+Be        Be+2      0         Be        9.0122
+Br        Br-       0         Br        79.904
+Br(-03)   Br3-      0         Br
+Br(-1)    Br-       0         Br
+Br(0)     Br2       0         Br
+Br(1)     BrO-      0         Br
+Br(5)     BrO3-     0         Br
+Br(7)     BrO4-     0         Br
+C(-4)     CH4       0         CH4
+C(-3)     C2H6      0         C2H6
+C(-2)     C2H4      0         C2H4
+C         HCO3-     1         HCO3      12.011
+C(+2)     CO        0         C
+C(+4)     HCO3-     1         HCO3
+Ca        Ca+2      0         Ca        40.078
+Cyanide   Cyanide-  1         CN        26
+Cd        Cd+2      0         Cd        112.411
+Ce        Ce+3      0         Ce        140.115
+Ce(+2)    Ce+2      0         Ce
+Ce(+3)    Ce+3      0         Ce
+Ce(+4)    Ce+4      0         Ce
+Cl        Cl-       0         Cl        35.4527
+Cl(-1)    Cl-       0         Cl
+Cl(1)     ClO-      0         Cl
+Cl(3)     ClO2-     0         Cl
+Cl(5)     ClO3-     0         Cl
+Cl(7)     ClO4-     0         Cl
+Co        Co+2      0         Co        58.9332
+Co(+2)    Co+2      0         Co
+Co(+3)    Co+3      0         Co
+Cr        CrO4-2    0         CrO4-2    51.9961
+Cr(+2)    Cr+2      0         Cr
+Cr(+3)    Cr+3      0         Cr
+Cr(+5)    CrO4-3    0         Cr
+Cr(+6)    CrO4-2    0         Cr
+Cs        Cs+       0         Cs        132.9054
+Cu        Cu+2      0         Cu        63.546
+Cu(+1)    Cu+1      0         Cu
+Cu(+2)    Cu+2      0         Cu
+Dy        Dy+3      0         Dy        162.5
+Dy(+2)    Dy+2      0         Dy
+Dy(+3)    Dy+3      0         Dy
+E         e-        1         0         0
+Er        Er+3      0         Er        167.26
+Er(+2)    Er+2      0         Er
+Er(+3)    Er+3      0         Er
+Ethylene  Ethylene  0         Ethylene  28.0536
+Eu        Eu+3      0         Eu        151.965
+Eu(+2)    Eu+2      0         Eu
+Eu(+3)    Eu+3      0         Eu
+F         F-        0         F         18.9984
+Fe        Fe+2      0         Fe        55.847
+Fe(+2)    Fe+2      0         Fe
+Fe(+3)    Fe+3      -2        Fe
+Ga        Ga+3      0         Ga        69.723
+Gd        Gd+3      0         Gd        157.25
+Gd(+2)    Gd+2      0         Gd
+Gd(+3)    Gd+3      0         Gd
+H         H+        -1        H         1.0079
+H(0)      H2        0         H
+H(+1)     H+        -1        0
+He        He        0         He        4.0026
+He(0)     He        0         He
+Hf        Hf+4      0         Hf        178.49
+Hg        Hg+2      0         Hg        200.59
+Hg(+1)    Hg2+2     0         Hg
+Hg(+2)    Hg+2      0         Hg
+Ho        Ho+3      0         Ho        164.9303
+Ho(+2)    Ho+2      0         Ho
+Ho(+3)    Ho+3      0         Ho
+I         I-        0         I         126.9045
+I(-03)    I3-       0         I
+I(-1)     I-        0         I
+I(+1)     IO-       0         I
+I(+5)     IO3-      0         I
+I(+7)     IO4-      0         I
+In        In+3      0         In        114.82
+K         K+        0         K         39.0983
+Kr        Kr        0         Kr        83.8
+Kr(0)     Kr        0         Kr
+La        La+3      0         La        138.9055
+La(2)     La+2      0         La
+La(3)     La+3      0         La
+Li        Li+       0         Li        6.941
+Lu        Lu+3      0         Lu        174.967
+Mg        Mg+2      0         Mg        24.305
+Mn        Mn+2      0         Mn        54.938
+Mn(+2)    Mn+2      0         Mn
+Mn(+3)    Mn+3      0         Mn
+Mn(+6)    MnO4-2    0         Mn
+Mn(+7)    MnO4-     0         Mn
+Mo        MoO4-2    0         Mo        95.94
+N         NH3       1         N         14.0067
+N(-3)     NH3       1         N
+N(-03)    N3-       0         N
+N(0)      N2        0         N
+N(+3)     NO2-      0         N
+N(+5)     NO3-      0         N
+Na        Na+       0         Na        22.9898
+Nd        Nd+3      0         Nd        144.24
+Nd(+2)    Nd+2      0         Nd
+Nd(+3)    Nd+3      0         Nd
+Ne        Ne        0         Ne        20.1797
+#Ne(0)              Ne                  0.0       Ne
+Ni        Ni+2      0         Ni        58.69
+Np        Np+4      0         Np        237.048
+Np(+3)    Np+3      0         Np
+Np(+4)    Np+4      0         Np
+Np(+5)    NpO2+     0         Np
+Np(+6)    NpO2+2    0         Np
+O         H2O       0         O         15.994
+O(-2)     H2O       0         0
+O(0)      O2        0         O
+O_phthalate O_phthalate-2 0   1         1
+P         HPO4-2    2         P         30.9738
+P(-3)     PH4+      0         P
+P(5)      HPO4-2    2         P
+Pb        Pb+2      0         Pb        207.2
+Pb(+2)    Pb+2      0         Pb
+Pb(+4)    Pb+4      0         Pb
+Pd        Pd+2      0         Pd        106.42
+Pm        Pm+3      0         Pm        147
+Pm(+2)    Pm+2      0         Pm
+Pm(+3)    Pm+3      0         Pm
+Pr        Pr+3      0         Pr        140.9076
+Pr(+2)    Pr+2      0         Pr
+Pr(+3)    Pr+3      0         Pr
+Pu        Pu+4      0         Pu        244
+Pu(+3)    Pu+3      0         Pu
+Pu(+4)    Pu+4      0         Pu
+Pu(+5)    PuO2+     0         Pu
+Pu(+6)    PuO2+2    0         Pu
+Ra        Ra+2      0         Ra        226.025
+Rb        Rb+       0         Rb        85.4678
+Re        ReO4-     0         Re        186.207
+Rn        Rn        0         Rn        222
+Ru        RuO4-2    0         Ru        101.07
+Ru(+2)    Ru+2      0         Ru
+Ru(+3)    Ru+3      0         Ru
+Ru(+4)    Ru(OH)2+2 0         Ru
+Ru(+6)    RuO4-2    0         Ru
+Ru(+7)    RuO4-     0         Ru
+Ru(+8)    RuO4      0         Ru
+S         SO4-2     0         SO4       32.066
+S(-2)     HS-       1         S
+S(+2)     S2O3-2    0         S
+S(+3)     S2O4-2    0         S
+S(+4)     SO3-2     0         S
+S(+5)     S2O5-2    0         S
+S(+6)     SO4-2     0         SO4
+S(+7)     S2O8-2    0         S
+S(+8)     HSO5-     0         S
+Sb        Sb(OH)3   0         Sb        121.75
+Sc        Sc+3      0         Sc        44.9559
+Se        SeO3-2    0         Se        78.96
+Se(-2)    HSe-      0         Se
+Se(+4)    SeO3-2    0         Se
+Se(+6)    SeO4-2    0         Se
+Si        SiO2      0         SiO2      28.0855
+Sm        Sm+3      0         Sm        150.36
+Sm(+2)    Sm+2      0         Sm
+Sm(+3)    Sm+3      0         Sm
+Sn        Sn+2      0         Sn        118.71
+Sn(+2)    Sn+2      0         Sn
+Sn(+4)    Sn+4      0         Sn
+Sr        Sr+2      0         Sr        87.62
+Tb        Tb+3      0         Tb        158.9253
+Tb(+2)    Tb+2      0         Tb
+Tb(+3)    Tb+3      0         Tb
+Tc        TcO4-     0         Tc        98
+Tc(+3)    Tc+3      0         Tc
+Tc(+4)    TcO+2     0         Tc
+Tc(+5)    TcO4-3    0         Tc
+Tc(+6)    TcO4-2    0         Tc
+Tc(+7)    TcO4-     0         Tc
+Thiocyanate Thiocyanate- 0    SCN       58
+Th        Th+4      0         Th        232.0381
+Ti        Ti(OH)4   0         Ti        47.88
+Tl        Tl+       0         Tl        204.3833
+Tl(+1)    Tl+       0         Tl
+Tl(+3)    Tl+3      0         Tl
+Tm        Tm+3      0         Tm        168.9342
+Tm(+2)    Tm+2      0         Tm
+Tm(+3)    Tm+3      0         Tm
+U         UO2+2     0         U         238.0289
+U(+3)     U+3       0         U
+U(+4)     U+4       0         U
+U(+5)     UO2+      0         U
+U(+6)     UO2+2     0         U
+V         VO+2      0         V         50.9415
+V(+3)     V+3       0         V
+V(+4)     VO+2      0         V
+V(+5)     VO2+      0         V
+W         WO4-2     0         W         183.85
+Xe        Xe        0         Xe        131.29
+Xe(0)     Xe        0         Xe
+Y         Y+3       0         Y         88.9059
+Yb        Yb+3      0         Yb        173.04
+Yb(+2)    Yb+2      0         Yb
+Yb(+3)    Yb+3      0         Yb
+Zn        Zn+2      0         Zn        65.39
+Zr        Zr(OH)2+2 0         Zr        91.224
 
 SOLUTION_SPECIES
 
 HAcetate = HAcetate
-	-llnl_gamma 3
-	log_k 0
-	-delta_H 0 kJ/mol # Calculated enthalpy of reaction HAcetate
-#	Enthalpy of formation:	-116.1 kcal/mol
+          -llnl_gamma 3
+          log_k 0
+          -delta_H 0 kJ/mol # Calculated enthalpy of reaction HAcetate
+#         Enthalpy of formation:        -116.1 kcal/mol
 Ag+ = Ag+
-	-llnl_gamma 2.5
-	log_k 0
-	-delta_H 0 kJ/mol # Calculated enthalpy of reaction Ag+
-#	Enthalpy of formation:	25.275 kcal/mol
+          -llnl_gamma 2.5
+          log_k 0
+          -delta_H 0 kJ/mol # Calculated enthalpy of reaction Ag+
+#         Enthalpy of formation:        25.275 kcal/mol
 Al+3 = Al+3
-	-llnl_gamma 9
-	log_k 0
-	-delta_H 0 kJ/mol # Calculated enthalpy of reaction Al+3
-#	Enthalpy of formation:	-128.681 kcal/mol
+          -llnl_gamma 9
+          log_k 0
+          -delta_H 0 kJ/mol # Calculated enthalpy of reaction Al+3
+#         Enthalpy of formation:        -128.681 kcal/mol
 Am+3 = Am+3
-	-llnl_gamma 5
-	log_k 0
-	-delta_H 0 kJ/mol # Calculated enthalpy of reaction Am+3
-#	Enthalpy of formation:	-616.7 kJ/mol
+          -llnl_gamma 5
+          log_k 0
+          -delta_H 0 kJ/mol # Calculated enthalpy of reaction Am+3
+#         Enthalpy of formation:        -616.7 kJ/mol
 Ar = Ar
-	-llnl_gamma 3
-	log_k 0
-	-delta_H 0 kJ/mol # Calculated enthalpy of reaction Ar
-#	Enthalpy of formation:	-2.87 kcal/mol
+          -llnl_gamma 3
+          log_k 0
+          -delta_H 0 kJ/mol # Calculated enthalpy of reaction Ar
+#         Enthalpy of formation:        -2.87 kcal/mol
 Au+ = Au+
-	-llnl_gamma 4
-	log_k 0
-	-delta_H 0 kJ/mol # Calculated enthalpy of reaction Au+
-#	Enthalpy of formation:	47.58 kcal/mol
+          -llnl_gamma 4
+          log_k 0
+          -delta_H 0 kJ/mol # Calculated enthalpy of reaction Au+
+#         Enthalpy of formation:        47.58 kcal/mol
 B(OH)3 = B(OH)3
-	-llnl_gamma 3
-	log_k 0
-	-delta_H 0 kJ/mol # Calculated enthalpy of reaction B(OH)3
-#	Enthalpy of formation:	-256.82 kcal/mol
+          -llnl_gamma 3
+          log_k 0
+          -delta_H 0 kJ/mol # Calculated enthalpy of reaction B(OH)3
+#         Enthalpy of formation:        -256.82 kcal/mol
 Ba+2 = Ba+2
-	-llnl_gamma 5
-	log_k 0
-	-delta_H 0 kJ/mol # Calculated enthalpy of reaction Ba+2
-#	Enthalpy of formation:	-128.5 kcal/mol
+          -llnl_gamma 5
+          log_k 0
+          -delta_H 0 kJ/mol # Calculated enthalpy of reaction Ba+2
+#         Enthalpy of formation:        -128.5 kcal/mol
 Be+2 = Be+2
-	-llnl_gamma 8
-	log_k 0
-	-delta_H 0 kJ/mol # Calculated enthalpy of reaction Be+2
-#	Enthalpy of formation:	-91.5 kcal/mol
+          -llnl_gamma 8
+          log_k 0
+          -delta_H 0 kJ/mol # Calculated enthalpy of reaction Be+2
+#         Enthalpy of formation:        -91.5 kcal/mol
 Br- = Br-
-	-llnl_gamma 3
-	log_k 0
-	-delta_H 0 kJ/mol # Calculated enthalpy of reaction Br-
-#	Enthalpy of formation:	-29.04 kcal/mol
+          -llnl_gamma 3
+          log_k 0
+          -delta_H 0 kJ/mol # Calculated enthalpy of reaction Br-
+#         Enthalpy of formation:        -29.04 kcal/mol
 Ca+2 = Ca+2
-	-llnl_gamma 6
-	log_k 0
-	-delta_H 0 kJ/mol # Calculated enthalpy of reaction Ca+2
-#	Enthalpy of formation:	-129.8 kcal/mol
+          -llnl_gamma 6
+          log_k 0
+          -delta_H 0 kJ/mol # Calculated enthalpy of reaction Ca+2
+#         Enthalpy of formation:        -129.8 kcal/mol
 Cd+2 = Cd+2
-	-llnl_gamma 5
-	log_k 0
-	-delta_H 0 kJ/mol # Calculated enthalpy of reaction Cd+2
-#	Enthalpy of formation:	-18.14 kcal/mol
+          -llnl_gamma 5
+          log_k 0
+          -delta_H 0 kJ/mol # Calculated enthalpy of reaction Cd+2
+#         Enthalpy of formation:        -18.14 kcal/mol
 Ce+3 = Ce+3
-	-llnl_gamma 9
-	log_k 0
-	-delta_H 0 kJ/mol # Calculated enthalpy of reaction Ce+3
-#	Enthalpy of formation:	-167.4 kcal/mol
+          -llnl_gamma 9
+          log_k 0
+          -delta_H 0 kJ/mol # Calculated enthalpy of reaction Ce+3
+#         Enthalpy of formation:        -167.4 kcal/mol
 Cl- = Cl-
-	-llnl_gamma 3
-	log_k 0
-	-delta_H 0 kJ/mol # Calculated enthalpy of reaction Cl-
-#	Enthalpy of formation:	-39.933 kcal/mol
+          -llnl_gamma 3
+          log_k 0
+          -delta_H 0 kJ/mol # Calculated enthalpy of reaction Cl-
+#         Enthalpy of formation:        -39.933 kcal/mol
 Co+2 = Co+2
-	-llnl_gamma 6
-	log_k 0
-	-delta_H 0 kJ/mol # Calculated enthalpy of reaction Co+2
-#	Enthalpy of formation:	-13.9 kcal/mol
+          -llnl_gamma 6
+          log_k 0
+          -delta_H 0 kJ/mol # Calculated enthalpy of reaction Co+2
+#         Enthalpy of formation:        -13.9 kcal/mol
 CrO4-2 = CrO4-2
-	-llnl_gamma 4
-	log_k 0
-	-delta_H 0 kJ/mol # Calculated enthalpy of reaction CrO4-2
-#	Enthalpy of formation:	-210.6 kcal/mol
+          -llnl_gamma 4
+          log_k 0
+          -delta_H 0 kJ/mol # Calculated enthalpy of reaction CrO4-2
+#         Enthalpy of formation:        -210.6 kcal/mol
 Cs+ = Cs+
-	-llnl_gamma 2.5
-	log_k 0
-	-delta_H 0 kJ/mol # Calculated enthalpy of reaction Cs+
-#	Enthalpy of formation:	-61.67 kcal/mol
+          -llnl_gamma 2.5
+          log_k 0
+          -delta_H 0 kJ/mol # Calculated enthalpy of reaction Cs+
+#         Enthalpy of formation:        -61.67 kcal/mol
 Cu+2 = Cu+2
-	-llnl_gamma 6
-	log_k 0
-	-delta_H 0 kJ/mol # Calculated enthalpy of reaction Cu+2
-#	Enthalpy of formation:	15.7 kcal/mol
+          -llnl_gamma 6
+          log_k 0
+          -delta_H 0 kJ/mol # Calculated enthalpy of reaction Cu+2
+#         Enthalpy of formation:        15.7 kcal/mol
 Dy+3 = Dy+3
-	-llnl_gamma 5
-	log_k 0
-	-delta_H 0 kJ/mol # Calculated enthalpy of reaction Dy+3
-#	Enthalpy of formation:	-166.5 kcal/mol
+          -llnl_gamma 5
+          log_k 0
+          -delta_H 0 kJ/mol # Calculated enthalpy of reaction Dy+3
+#         Enthalpy of formation:        -166.5 kcal/mol
 e- = e-
-	log_k 0
-	-delta_H 0 kJ/mol # Calculated enthalpy of reaction e-
-#	Enthalpy of formation:	-0 kJ/mol
+          log_k 0
+          -delta_H 0 kJ/mol # Calculated enthalpy of reaction e-
+#         Enthalpy of formation:        -0 kJ/mol
 Er+3 = Er+3
-	-llnl_gamma 5
-	log_k 0
-	-delta_H 0 kJ/mol # Calculated enthalpy of reaction Er+3
-#	Enthalpy of formation:	-168.5 kcal/mol
+          -llnl_gamma 5
+          log_k 0
+          -delta_H 0 kJ/mol # Calculated enthalpy of reaction Er+3
+#         Enthalpy of formation:        -168.5 kcal/mol
 Ethylene = Ethylene
-	-llnl_gamma 3
-	log_k 0
-	-delta_H 0 kJ/mol # Calculated enthalpy of reaction Ethylene
-#	Enthalpy of formation:	8.57 kcal/mol
+          -llnl_gamma 3
+          log_k 0
+          -delta_H 0 kJ/mol # Calculated enthalpy of reaction Ethylene
+#         Enthalpy of formation:        8.57 kcal/mol
 Eu+3 = Eu+3
-	-llnl_gamma 5
-	log_k 0
-	-delta_H 0 kJ/mol # Calculated enthalpy of reaction Eu+3
-#	Enthalpy of formation:	-144.7 kcal/mol
+          -llnl_gamma 5
+          log_k 0
+          -delta_H 0 kJ/mol # Calculated enthalpy of reaction Eu+3
+#         Enthalpy of formation:        -144.7 kcal/mol
 F- = F-
-	-llnl_gamma 3.5
-	log_k 0
-	-delta_H 0 kJ/mol # Calculated enthalpy of reaction F-
-#	Enthalpy of formation:	-80.15 kcal/mol
+          -llnl_gamma 3.5
+          log_k 0
+          -delta_H 0 kJ/mol # Calculated enthalpy of reaction F-
+#         Enthalpy of formation:        -80.15 kcal/mol
 Fe+2 = Fe+2
-	-llnl_gamma 6
-	log_k 0
-	-delta_H 0 kJ/mol # Calculated enthalpy of reaction Fe+2
-#	Enthalpy of formation:	-22.05 kcal/mol
+          -llnl_gamma 6
+          log_k 0
+          -delta_H 0 kJ/mol # Calculated enthalpy of reaction Fe+2
+#         Enthalpy of formation:        -22.05 kcal/mol
 Ga+3 = Ga+3
-	-llnl_gamma 5
-	log_k 0
-	-delta_H 0 kJ/mol # Calculated enthalpy of reaction Ga+3
-#	Enthalpy of formation:	-50.6 kcal/mol
+          -llnl_gamma 5
+          log_k 0
+          -delta_H 0 kJ/mol # Calculated enthalpy of reaction Ga+3
+#         Enthalpy of formation:        -50.6 kcal/mol
 Gd+3 = Gd+3
-	-llnl_gamma 5
-	log_k 0
-	-delta_H 0 kJ/mol # Calculated enthalpy of reaction Gd+3
-#	Enthalpy of formation:	-164.2 kcal/mol
+          -llnl_gamma 5
+          log_k 0
+          -delta_H 0 kJ/mol # Calculated enthalpy of reaction Gd+3
+#         Enthalpy of formation:        -164.2 kcal/mol
 H+ = H+
-	-llnl_gamma 9
-	log_k 0
-	-delta_H 0 kJ/mol # Calculated enthalpy of reaction H+
-#	Enthalpy of formation:	-0 kJ/mol
+          -llnl_gamma 9
+          log_k 0
+          -delta_H 0 kJ/mol # Calculated enthalpy of reaction H+
+#         Enthalpy of formation:        -0 kJ/mol
 He = He
-	-llnl_gamma 3
-	log_k 0
-	-delta_H 0 kJ/mol # Calculated enthalpy of reaction He
-#	Enthalpy of formation:	-0.15 kcal/mol
+          -llnl_gamma 3
+          log_k 0
+          -delta_H 0 kJ/mol # Calculated enthalpy of reaction He
+#         Enthalpy of formation:        -0.15 kcal/mol
 H2AsO4- = H2AsO4-
-	-llnl_gamma 4
-	log_k 0
-	-delta_H 0 kJ/mol # Calculated enthalpy of reaction H2AsO4-
-#	Enthalpy of formation:	-217.39 kcal/mol
+          -llnl_gamma 4
+          log_k 0
+          -delta_H 0 kJ/mol # Calculated enthalpy of reaction H2AsO4-
+#         Enthalpy of formation:        -217.39 kcal/mol
 HCO3- = HCO3-
-	-llnl_gamma 4
-	log_k 0
-	-delta_H 0 kJ/mol # Calculated enthalpy of reaction HCO3-
-#	Enthalpy of formation:	-164.898 kcal/mol
+          -llnl_gamma 4
+          log_k 0
+          -delta_H 0 kJ/mol # Calculated enthalpy of reaction HCO3-
+#         Enthalpy of formation:        -164.898 kcal/mol
 HPO4-2 = HPO4-2
-	-llnl_gamma 4
-	log_k 0
-	-delta_H 0 kJ/mol # Calculated enthalpy of reaction HPO4-2
-#	Enthalpy of formation:	-308.815 kcal/mol
+          -llnl_gamma 4
+          log_k 0
+          -delta_H 0 kJ/mol # Calculated enthalpy of reaction HPO4-2
+#         Enthalpy of formation:        -308.815 kcal/mol
 Hf+4 = Hf+4
-	log_k 0
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Hf+4
-#	Enthalpy of formation:	-0 kcal/mol
+          log_k 0
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Hf+4
+#         Enthalpy of formation:        -0 kcal/mol
 Hg+2 = Hg+2
-	-llnl_gamma 5
-	log_k 0
-	-delta_H 0 kJ/mol # Calculated enthalpy of reaction Hg+2
-#	Enthalpy of formation:	40.67 kcal/mol
+          -llnl_gamma 5
+          log_k 0
+          -delta_H 0 kJ/mol # Calculated enthalpy of reaction Hg+2
+#         Enthalpy of formation:        40.67 kcal/mol
 Ho+3 = Ho+3
-	-llnl_gamma 5
-	log_k 0
-	-delta_H 0 kJ/mol # Calculated enthalpy of reaction Ho+3
-#	Enthalpy of formation:	-169 kcal/mol
+          -llnl_gamma 5
+          log_k 0
+          -delta_H 0 kJ/mol # Calculated enthalpy of reaction Ho+3
+#         Enthalpy of formation:        -169 kcal/mol
 I- = I-
-	-llnl_gamma 3
-	log_k 0
-	-delta_H 0 kJ/mol # Calculated enthalpy of reaction I-
-#	Enthalpy of formation:	-13.6 kcal/mol
+          -llnl_gamma 3
+          log_k 0
+          -delta_H 0 kJ/mol # Calculated enthalpy of reaction I-
+#         Enthalpy of formation:        -13.6 kcal/mol
 In+3 = In+3
-	-llnl_gamma 9
-	log_k 0
-	-delta_H 0 kJ/mol # Calculated enthalpy of reaction In+3
-#	Enthalpy of formation:	-25 kcal/mol
+          -llnl_gamma 9
+          log_k 0
+          -delta_H 0 kJ/mol # Calculated enthalpy of reaction In+3
+#         Enthalpy of formation:        -25 kcal/mol
 K+ = K+
-	-llnl_gamma 3
-	log_k 0
-	-delta_H 0 kJ/mol # Calculated enthalpy of reaction K+
-#	Enthalpy of formation:	-60.27 kcal/mol
+          -llnl_gamma 3
+          log_k 0
+          -delta_H 0 kJ/mol # Calculated enthalpy of reaction K+
+#         Enthalpy of formation:        -60.27 kcal/mol
 Kr = Kr
-	-llnl_gamma 3
-	log_k 0
-	-delta_H 0 kJ/mol # Calculated enthalpy of reaction Kr
-#	Enthalpy of formation:	-3.65 kcal/mol
+          -llnl_gamma 3
+          log_k 0
+          -delta_H 0 kJ/mol # Calculated enthalpy of reaction Kr
+#         Enthalpy of formation:        -3.65 kcal/mol
 La+3 = La+3
-	-llnl_gamma 9
-	log_k 0
-	-delta_H 0 kJ/mol # Calculated enthalpy of reaction La+3
-#	Enthalpy of formation:	-169.6 kcal/mol
+          -llnl_gamma 9
+          log_k 0
+          -delta_H 0 kJ/mol # Calculated enthalpy of reaction La+3
+#         Enthalpy of formation:        -169.6 kcal/mol
 Li+ = Li+
-	-llnl_gamma 6
-	log_k 0
-	-delta_H 0 kJ/mol # Calculated enthalpy of reaction Li+
-#	Enthalpy of formation:	-66.552 kcal/mol
+          -llnl_gamma 6
+          log_k 0
+          -delta_H 0 kJ/mol # Calculated enthalpy of reaction Li+
+#         Enthalpy of formation:        -66.552 kcal/mol
 Lu+3 = Lu+3
-	-llnl_gamma 5
-	log_k 0
-	-delta_H 0 kJ/mol # Calculated enthalpy of reaction Lu+3
-#	Enthalpy of formation:	-167.9 kcal/mol
+          -llnl_gamma 5
+          log_k 0
+          -delta_H 0 kJ/mol # Calculated enthalpy of reaction Lu+3
+#         Enthalpy of formation:        -167.9 kcal/mol
 Mg+2 = Mg+2
-	-llnl_gamma 8
-	log_k 0
-	-delta_H 0 kJ/mol # Calculated enthalpy of reaction Mg+2
-#	Enthalpy of formation:	-111.367 kcal/mol
+          -llnl_gamma 8
+          log_k 0
+          -delta_H 0 kJ/mol # Calculated enthalpy of reaction Mg+2
+#         Enthalpy of formation:        -111.367 kcal/mol
 Mn+2 = Mn+2
-	-llnl_gamma 6
-	log_k 0
-	-delta_H 0 kJ/mol # Calculated enthalpy of reaction Mn+2
-#	Enthalpy of formation:	-52.724 kcal/mol
+          -llnl_gamma 6
+          log_k 0
+          -delta_H 0 kJ/mol # Calculated enthalpy of reaction Mn+2
+#         Enthalpy of formation:        -52.724 kcal/mol
 MoO4-2 = MoO4-2
-	-llnl_gamma 4.5
-	log_k 0
-	-delta_H 0 kJ/mol # Calculated enthalpy of reaction MoO4-2
-#	Enthalpy of formation:	-238.5 kcal/mol
+          -llnl_gamma 4.5
+          log_k 0
+          -delta_H 0 kJ/mol # Calculated enthalpy of reaction MoO4-2
+#         Enthalpy of formation:        -238.5 kcal/mol
 NH3 = NH3
-	-llnl_gamma 3
-	log_k 0
-	-delta_H 0 kJ/mol # Calculated enthalpy of reaction NH3
-#	Enthalpy of formation:	-19.44 kcal/mol
+          -llnl_gamma 3
+          log_k 0
+          -delta_H 0 kJ/mol # Calculated enthalpy of reaction NH3
+#         Enthalpy of formation:        -19.44 kcal/mol
 Na+ = Na+
-	-llnl_gamma 4
-	log_k 0
-	-delta_H 0 kJ/mol # Calculated enthalpy of reaction Na+
-#	Enthalpy of formation:	-57.433 kcal/mol
+          -llnl_gamma 4
+          log_k 0
+          -delta_H 0 kJ/mol # Calculated enthalpy of reaction Na+
+#         Enthalpy of formation:        -57.433 kcal/mol
 Nd+3 = Nd+3
-	-llnl_gamma 9
-	log_k 0
-	-delta_H 0 kJ/mol # Calculated enthalpy of reaction Nd+3
-#	Enthalpy of formation:	-166.5 kcal/mol
+          -llnl_gamma 9
+          log_k 0
+          -delta_H 0 kJ/mol # Calculated enthalpy of reaction Nd+3
+#         Enthalpy of formation:        -166.5 kcal/mol
 Ne = Ne
-	-llnl_gamma 3
-	log_k 0
-	-delta_H 0 kJ/mol # Calculated enthalpy of reaction Ne
-#	Enthalpy of formation:	-0.87 kcal/mol
+          -llnl_gamma 3
+          log_k 0
+          -delta_H 0 kJ/mol # Calculated enthalpy of reaction Ne
+#         Enthalpy of formation:        -0.87 kcal/mol
 Ni+2 = Ni+2
-	-llnl_gamma 6
-	log_k 0
-	-delta_H 0 kJ/mol # Calculated enthalpy of reaction Ni+2
-#	Enthalpy of formation:	-12.9 kcal/mol
+          -llnl_gamma 6
+          log_k 0
+          -delta_H 0 kJ/mol # Calculated enthalpy of reaction Ni+2
+#         Enthalpy of formation:        -12.9 kcal/mol
 Np+4 = Np+4
-	-llnl_gamma 5.5
-	log_k 0
-	-delta_H 0 kJ/mol # Calculated enthalpy of reaction Np+4
-#	Enthalpy of formation:	-556.001 kJ/mol
+          -llnl_gamma 5.5
+          log_k 0
+          -delta_H 0 kJ/mol # Calculated enthalpy of reaction Np+4
+#         Enthalpy of formation:        -556.001 kJ/mol
 H2O = H2O
-	-llnl_gamma 3
+          -llnl_gamma 3
         log_k 0
-	-delta_H 0 kJ/mol # Calculated enthalpy of reaction H2O
-#	Enthalpy of formation:	-68.317 kcal/mol
+          -delta_H 0 kJ/mol # Calculated enthalpy of reaction H2O
+#         Enthalpy of formation:        -68.317 kcal/mol
 O_phthalate-2 = O_phthalate-2
-	-llnl_gamma 4
-	log_k 0
-	-delta_H 0 # Not possible to calculate enthalpy of reaction O_phthalate-2
-#	Enthalpy of formation:	-0 kcal/mol
+          -llnl_gamma 4
+          log_k 0
+          -delta_H 0 # Not possible to calculate enthalpy of reaction O_phthalate-2
+#         Enthalpy of formation:        -0 kcal/mol
 Pb+2 = Pb+2
-	-llnl_gamma 4.5
-	log_k 0
-	-delta_H 0 kJ/mol # Calculated enthalpy of reaction Pb+2
-#	Enthalpy of formation:	0.22 kcal/mol
+          -llnl_gamma 4.5
+          log_k 0
+          -delta_H 0 kJ/mol # Calculated enthalpy of reaction Pb+2
+#         Enthalpy of formation:        0.22 kcal/mol
 Pd+2 = Pd+2
-	-llnl_gamma 4.5
-	log_k 0
-	-delta_H 0 kJ/mol # Calculated enthalpy of reaction Pd+2
-#	Enthalpy of formation:	42.08 kcal/mol
+          -llnl_gamma 4.5
+          log_k 0
+          -delta_H 0 kJ/mol # Calculated enthalpy of reaction Pd+2
+#         Enthalpy of formation:        42.08 kcal/mol
 Pm+3 = Pm+3
-	log_k 0
-	-delta_H 0 kJ/mol # Calculated enthalpy of reaction Pm+3
-#	Enthalpy of formation:	-688 kJ/mol
+          log_k 0
+          -delta_H 0 kJ/mol # Calculated enthalpy of reaction Pm+3
+#         Enthalpy of formation:        -688 kJ/mol
 Pr+3 = Pr+3
-	-llnl_gamma 9
-	log_k 0
-	-delta_H 0 kJ/mol # Calculated enthalpy of reaction Pr+3
-#	Enthalpy of formation:	-168.8 kcal/mol
+          -llnl_gamma 9
+          log_k 0
+          -delta_H 0 kJ/mol # Calculated enthalpy of reaction Pr+3
+#         Enthalpy of formation:        -168.8 kcal/mol
 Pu+4 = Pu+4
-	-llnl_gamma 5.5
-	log_k 0
-	-delta_H 0 kJ/mol # Calculated enthalpy of reaction Pu+4
-#	Enthalpy of formation:	-535.893 kJ/mol
+          -llnl_gamma 5.5
+          log_k 0
+          -delta_H 0 kJ/mol # Calculated enthalpy of reaction Pu+4
+#         Enthalpy of formation:        -535.893 kJ/mol
 Ra+2 = Ra+2
-	-llnl_gamma 5
-	log_k 0
-	-delta_H 0 kJ/mol # Calculated enthalpy of reaction Ra+2
-#	Enthalpy of formation:	-126.1 kcal/mol
+          -llnl_gamma 5
+          log_k 0
+          -delta_H 0 kJ/mol # Calculated enthalpy of reaction Ra+2
+#         Enthalpy of formation:        -126.1 kcal/mol
 Rb+ = Rb+
-	-llnl_gamma 2.5
-	log_k 0
-	-delta_H 0 kJ/mol # Calculated enthalpy of reaction Rb+
-#	Enthalpy of formation:	-60.02 kcal/mol
+          -llnl_gamma 2.5
+          log_k 0
+          -delta_H 0 kJ/mol # Calculated enthalpy of reaction Rb+
+#         Enthalpy of formation:        -60.02 kcal/mol
 ReO4- = ReO4-
-	-llnl_gamma 4
-	log_k 0
-	-delta_H 0 kJ/mol # Calculated enthalpy of reaction ReO4-
-#	Enthalpy of formation:	-188.2 kcal/mol
+          -llnl_gamma 4
+          log_k 0
+          -delta_H 0 kJ/mol # Calculated enthalpy of reaction ReO4-
+#         Enthalpy of formation:        -188.2 kcal/mol
 Rn = Rn
-	-llnl_gamma 3
-	log_k 0
-	-delta_H 0 kJ/mol # Calculated enthalpy of reaction Rn
-#	Enthalpy of formation:	-5 kcal/mol
+          -llnl_gamma 3
+          log_k 0
+          -delta_H 0 kJ/mol # Calculated enthalpy of reaction Rn
+#         Enthalpy of formation:        -5 kcal/mol
 RuO4-2 = RuO4-2
-	-llnl_gamma 4
-	log_k 0
-	-delta_H 0 kJ/mol # Calculated enthalpy of reaction RuO4-2
-#	Enthalpy of formation:	-457.075 kJ/mol
+          -llnl_gamma 4
+          log_k 0
+          -delta_H 0 kJ/mol # Calculated enthalpy of reaction RuO4-2
+#         Enthalpy of formation:        -457.075 kJ/mol
 SO4-2 = SO4-2
-	-llnl_gamma 4
-	log_k 0
-	-delta_H 0 kJ/mol # Calculated enthalpy of reaction SO4-2
-#	Enthalpy of formation:	-217.4 kcal/mol
+          -llnl_gamma 4
+          log_k 0
+          -delta_H 0 kJ/mol # Calculated enthalpy of reaction SO4-2
+#         Enthalpy of formation:        -217.4 kcal/mol
 Sb(OH)3 = Sb(OH)3
-	-llnl_gamma 3
-	log_k 0
-	-delta_H 0 kJ/mol # Calculated enthalpy of reaction Sb(OH)3
-#	Enthalpy of formation:	-773.789 kJ/mol
+          -llnl_gamma 3
+          log_k 0
+          -delta_H 0 kJ/mol # Calculated enthalpy of reaction Sb(OH)3
+#         Enthalpy of formation:        -773.789 kJ/mol
 Sc+3 = Sc+3
-	-llnl_gamma 9
-	log_k 0
-	-delta_H 0 kJ/mol # Calculated enthalpy of reaction Sc+3
-#	Enthalpy of formation:	-146.8 kcal/mol
+          -llnl_gamma 9
+          log_k 0
+          -delta_H 0 kJ/mol # Calculated enthalpy of reaction Sc+3
+#         Enthalpy of formation:        -146.8 kcal/mol
 SeO3-2 = SeO3-2
-	-llnl_gamma 4
-	log_k 0
-	-delta_H 0 kJ/mol # Calculated enthalpy of reaction SeO3-2
-#	Enthalpy of formation:	-121.7 kcal/mol
+          -llnl_gamma 4
+          log_k 0
+          -delta_H 0 kJ/mol # Calculated enthalpy of reaction SeO3-2
+#         Enthalpy of formation:        -121.7 kcal/mol
 SiO2 = SiO2
-	-llnl_gamma 3
-	log_k 0
-	-delta_H 0 kJ/mol # Calculated enthalpy of reaction SiO2
-#	Enthalpy of formation:	-209.775 kcal/mol
+          -llnl_gamma 3
+          log_k 0
+          -delta_H 0 kJ/mol # Calculated enthalpy of reaction SiO2
+#         Enthalpy of formation:        -209.775 kcal/mol
 Sm+3 = Sm+3
-	-llnl_gamma 9
-	log_k 0
-	-delta_H 0 kJ/mol # Calculated enthalpy of reaction Sm+3
-#	Enthalpy of formation:	-165.2 kcal/mol
+          -llnl_gamma 9
+          log_k 0
+          -delta_H 0 kJ/mol # Calculated enthalpy of reaction Sm+3
+#         Enthalpy of formation:        -165.2 kcal/mol
 Sn+2 = Sn+2
-	-llnl_gamma 6
-	log_k 0
-	-delta_H 0 kJ/mol # Calculated enthalpy of reaction Sn+2
-#	Enthalpy of formation:	-2.1 kcal/mol
+          -llnl_gamma 6
+          log_k 0
+          -delta_H 0 kJ/mol # Calculated enthalpy of reaction Sn+2
+#         Enthalpy of formation:        -2.1 kcal/mol
 Sr+2 = Sr+2
-	-llnl_gamma 5
-	log_k 0
-	-delta_H 0 kJ/mol # Calculated enthalpy of reaction Sr+2
-#	Enthalpy of formation:	-131.67 kcal/mol
+          -llnl_gamma 5
+          log_k 0
+          -delta_H 0 kJ/mol # Calculated enthalpy of reaction Sr+2
+#         Enthalpy of formation:        -131.67 kcal/mol
 Tb+3 = Tb+3
-	-llnl_gamma 5
-	log_k 0
-	-delta_H 0 kJ/mol # Calculated enthalpy of reaction Tb+3
-#	Enthalpy of formation:	-166.9 kcal/mol
+          -llnl_gamma 5
+          log_k 0
+          -delta_H 0 kJ/mol # Calculated enthalpy of reaction Tb+3
+#         Enthalpy of formation:        -166.9 kcal/mol
 TcO4- = TcO4-
-	-llnl_gamma 4
-	log_k 0
-	-delta_H 0 kJ/mol # Calculated enthalpy of reaction TcO4-
-#	Enthalpy of formation:	-716.269 kJ/mol
+          -llnl_gamma 4
+          log_k 0
+          -delta_H 0 kJ/mol # Calculated enthalpy of reaction TcO4-
+#         Enthalpy of formation:        -716.269 kJ/mol
 Th+4 = Th+4
-	-llnl_gamma 11
-	log_k 0
-	-delta_H 0 kJ/mol # Calculated enthalpy of reaction Th+4
-#	Enthalpy of formation:	-183.8 kcal/mol
+          -llnl_gamma 11
+          log_k 0
+          -delta_H 0 kJ/mol # Calculated enthalpy of reaction Th+4
+#         Enthalpy of formation:        -183.8 kcal/mol
 Ti(OH)4 = Ti(OH)4
-	-llnl_gamma 3
-	log_k 0
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Ti(OH)4
-#	Enthalpy of formation:	-0 kcal/mol
+          -llnl_gamma 3
+          log_k 0
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Ti(OH)4
+#         Enthalpy of formation:        -0 kcal/mol
 Tl+ = Tl+
-	-llnl_gamma 2.5
-	log_k 0
-	-delta_H 0 kJ/mol # Calculated enthalpy of reaction Tl+
-#	Enthalpy of formation:	1.28 kcal/mol
+          -llnl_gamma 2.5
+          log_k 0
+          -delta_H 0 kJ/mol # Calculated enthalpy of reaction Tl+
+#         Enthalpy of formation:        1.28 kcal/mol
 Tm+3 = Tm+3
-	-llnl_gamma 5
-	log_k 0
-	-delta_H 0 kJ/mol # Calculated enthalpy of reaction Tm+3
-#	Enthalpy of formation:	-168.5 kcal/mol
+          -llnl_gamma 5
+          log_k 0
+          -delta_H 0 kJ/mol # Calculated enthalpy of reaction Tm+3
+#         Enthalpy of formation:        -168.5 kcal/mol
 UO2+2 = UO2+2
-	-llnl_gamma 4.5
-	log_k 0
-	-delta_H 0 kJ/mol # Calculated enthalpy of reaction UO2+2
-#	Enthalpy of formation:	-1019 kJ/mol
+          -llnl_gamma 4.5
+          log_k 0
+          -delta_H 0 kJ/mol # Calculated enthalpy of reaction UO2+2
+#         Enthalpy of formation:        -1019 kJ/mol
 VO+2 = VO+2
-	-llnl_gamma 4.5
-	log_k 0
-	-delta_H 0 kJ/mol # Calculated enthalpy of reaction VO+2
-#	Enthalpy of formation:	-116.3 kcal/mol
+          -llnl_gamma 4.5
+          log_k 0
+          -delta_H 0 kJ/mol # Calculated enthalpy of reaction VO+2
+#         Enthalpy of formation:        -116.3 kcal/mol
 WO4-2 = WO4-2
-	-llnl_gamma 5
-	log_k 0
-	-delta_H 0 kJ/mol # Calculated enthalpy of reaction WO4-2
-#	Enthalpy of formation:	-257.1 kcal/mol
+          -llnl_gamma 5
+          log_k 0
+          -delta_H 0 kJ/mol # Calculated enthalpy of reaction WO4-2
+#         Enthalpy of formation:        -257.1 kcal/mol
 Xe = Xe
-	-llnl_gamma 3
-	log_k 0
-	-delta_H 0 kJ/mol # Calculated enthalpy of reaction Xe
-#	Enthalpy of formation:	-4.51 kcal/mol
+          -llnl_gamma 3
+          log_k 0
+          -delta_H 0 kJ/mol # Calculated enthalpy of reaction Xe
+#         Enthalpy of formation:        -4.51 kcal/mol
 Y+3 = Y+3
-	-llnl_gamma 9
-	log_k 0
-	-delta_H 0 kJ/mol # Calculated enthalpy of reaction Y+3
-#	Enthalpy of formation:	-170.9 kcal/mol
+          -llnl_gamma 9
+          log_k 0
+          -delta_H 0 kJ/mol # Calculated enthalpy of reaction Y+3
+#         Enthalpy of formation:        -170.9 kcal/mol
 Yb+3 = Yb+3
-	-llnl_gamma 5
-	log_k 0
-	-delta_H 0 kJ/mol # Calculated enthalpy of reaction Yb+3
-#	Enthalpy of formation:	-160.3 kcal/mol
+          -llnl_gamma 5
+          log_k 0
+          -delta_H 0 kJ/mol # Calculated enthalpy of reaction Yb+3
+#         Enthalpy of formation:        -160.3 kcal/mol
 Zn+2 = Zn+2
-	-llnl_gamma 6
-	log_k 0
-	-delta_H 0 kJ/mol # Calculated enthalpy of reaction Zn+2
-#	Enthalpy of formation:	-36.66 kcal/mol
+          -llnl_gamma 6
+          log_k 0
+          -delta_H 0 kJ/mol # Calculated enthalpy of reaction Zn+2
+#         Enthalpy of formation:        -36.66 kcal/mol
 Zr(OH)2+2 = Zr(OH)2+2
-	-llnl_gamma 4.5
-	log_k 0
-	-delta_H 0 kJ/mol # Calculated enthalpy of reaction Zr(OH)2+2
-#	Enthalpy of formation:	-260.717 kcal/mol
+          -llnl_gamma 4.5
+          log_k 0
+          -delta_H 0 kJ/mol # Calculated enthalpy of reaction Zr(OH)2+2
+#         Enthalpy of formation:        -260.717 kcal/mol
 
 2 H2O = O2 + 4 H+ + 4 e-
-	-CO2_llnl_gamma
- 	log_k -85.9951
-	-delta_H 559.543 kJ/mol # Calculated enthalpy of reaction O2
-#	Enthalpy of formation:	-2.9 kcal/mol
+          -CO2_llnl_gamma
+          log_k -85.9951
+          -delta_H 559.543 kJ/mol # Calculated enthalpy of reaction O2
+#         Enthalpy of formation:        -2.9 kcal/mol
         -analytic 38.0229 7.99407E-3 -2.7655e+4 -1.4506e+1 199838.45
-#	Range:  0-300
+#         Range:  0-300
 
  SO4-2 + H+ = HS- + 2 O2
         -llnl_gamma 3.5
         log_k -138.3169
-	-delta_H 869.226 kJ/mol # Calculated enthalpy of reaction HS-
-#	Enthalpy of formation:	-3.85 kcal/mol
+          -delta_H 869.226 kJ/mol # Calculated enthalpy of reaction HS-
+#         Enthalpy of formation:        -3.85 kcal/mol
         -analytic 2.6251e+1 3.9525e-2 -4.5443e+4 -1.1107e+1 3.1843e+5
 #       -Range:  0-300
 
@@ -729,511 +729,511 @@ Zr(OH)2+2 = Zr(OH)2+2
 #2 HS- = S2-- +2 H+ + 2e-
         -llnl_gamma 4
         log_k 33.2673
-	-delta_H 0 # Not possible to calculate enthalpy of reaction S2-2
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction S2-2
+#         Enthalpy of formation:        -0 kcal/mol
         -analytic 0.2173E+2 -0.12307E-2 0.10098E+5 -0.88813E+1 0.15757E+3
-	-mass_balance S(-2)2
+          -mass_balance S(-2)2
 #       -Range:  0-300
-#	-add_logk	Log_K_O2	0.5
+#         -add_logk Log_K_O2  0.5
 
 2 H+ + 2 SO3-2 = S2O3-2 + O2 + H2O
         -llnl_gamma 4
         log_k -40.2906
-	-delta_H 0 # Not possible to calculate enthalpy of reaction S2O3-2
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction S2O3-2
+#         Enthalpy of formation:        -0 kcal/mol
         -analytic 0.77679E+2 0.65761E-1 -0.15438E+5 -0.34651E+2 -0.24092E+3
 #       -Range:  0-300
 
  H+ + Ag+ + 0.25 O2 = Ag+2 + 0.5 H2O
         -llnl_gamma 4.5
         log_k -12.1244
-	-delta_H 22.9764 kJ/mol # Calculated enthalpy of reaction Ag+2
-#	Enthalpy of formation:	64.2 kcal/mol
+          -delta_H 22.9764 kJ/mol # Calculated enthalpy of reaction Ag+2
+#         Enthalpy of formation:        64.2 kcal/mol
         -analytic -4.7312e+1 -1.5239e-2 -4.1954e+2 1.6622e+1 -6.5328e+0
 #       -Range:  0-300
 
  Am+3 + 0.5 H2O = Am+2 + H+ + 0.25 O2
         -llnl_gamma 4.5
         log_k -60.3792
-	-delta_H 401.953 kJ/mol # Calculated enthalpy of reaction Am+2
-#	Enthalpy of formation:	-354.633 kJ/mol
+          -delta_H 401.953 kJ/mol # Calculated enthalpy of reaction Am+2
+#         Enthalpy of formation:        -354.633 kJ/mol
         -analytic 1.4922e+1 3.5993e-3 -2.0987e+4 -2.4146e+0 -3.2749e+2
 #       -Range:  0-300
 
  H+ + Am+3 + 0.25 O2 = Am+4 + 0.5 H2O
         -llnl_gamma 5.5
         log_k -22.7073
-	-delta_H 70.8142 kJ/mol # Calculated enthalpy of reaction Am+4
-#	Enthalpy of formation:	-406 kJ/mol
+          -delta_H 70.8142 kJ/mol # Calculated enthalpy of reaction Am+4
+#         Enthalpy of formation:        -406 kJ/mol
         -analytic -1.746e+1 -2.2336e-3 -3.5139e+3 2.9102e+0 -5.4826e+1
 #       -Range:  0-300
 
  H2O + Am+3 + 0.5 O2 = AmO2+ + 2 H+
         -llnl_gamma 4
         log_k -15.384
-	-delta_H 104.345 kJ/mol # Calculated enthalpy of reaction AmO2+
-#	Enthalpy of formation:	-804.26 kJ/mol
+          -delta_H 104.345 kJ/mol # Calculated enthalpy of reaction AmO2+
+#         Enthalpy of formation:        -804.26 kJ/mol
         -analytic 1.411e+1 6.9728e-3 -4.2098e+3 -6.0936e+0 -2.1192e+5
 #       -Range:  0-300
 
  Am+3 + 0.75 O2 + 0.5 H2O = AmO2+2 + H+
         -llnl_gamma 4.5
         log_k -20.862
-	-delta_H 117.959 kJ/mol # Calculated enthalpy of reaction AmO2+2
-#	Enthalpy of formation:	-650.76 kJ/mol
+          -delta_H 117.959 kJ/mol # Calculated enthalpy of reaction AmO2+2
+#         Enthalpy of formation:        -650.76 kJ/mol
         -analytic 5.7163e+1 4.0278e-3 -8.4633e+3 -2.055e+1 -1.3208e+2
 #       -Range:  0-300
 
  H2AsO4- + H+ = AsH3 + 2 O2
         -llnl_gamma 3
         log_k -155.1907
-	-delta_H 931.183 kJ/mol # Calculated enthalpy of reaction AsH3
-#	Enthalpy of formation:	10.968 kcal/mol
+          -delta_H 931.183 kJ/mol # Calculated enthalpy of reaction AsH3
+#         Enthalpy of formation:        10.968 kcal/mol
         -analytic 2.831e+2 9.6961e-2 -5.483e+4 -1.1449e+2 -9.3119e+2
 #       -Range:  0-200
 
  2 H+ + Au+ + 0.5 O2 = Au+3 + H2O
         -llnl_gamma 5
         log_k -4.3506
-	-delta_H -73.2911 kJ/mol # Calculated enthalpy of reaction Au+3
-#	Enthalpy of formation:	96.93 kcal/mol
+          -delta_H -73.2911 kJ/mol # Calculated enthalpy of reaction Au+3
+#         Enthalpy of formation:        96.93 kcal/mol
         -analytic -6.8661e+1 -2.6838e-2 4.4549e+3 2.3178e+1 6.9534e+1
 #       -Range:  0-300
 
  H2O + B(OH)3 = BH4- + 2 O2 + H+
         -llnl_gamma 4
         log_k -237.1028
-	-delta_H 1384.24 kJ/mol # Calculated enthalpy of reaction BH4-
-#	Enthalpy of formation:	48.131 kJ/mol
+          -delta_H 1384.24 kJ/mol # Calculated enthalpy of reaction BH4-
+#         Enthalpy of formation:        48.131 kJ/mol
         -analytic -7.493e+1 -7.2794e-3 -6.9168e+4 2.9105e+1 -1.0793e+3
 #       -Range:  0-300
 
  3 Br- + 2 H+ + 0.5 O2 = Br3- + H2O
         -llnl_gamma 4
         log_k 7.0696
-	-delta_H -45.6767 kJ/mol # Calculated enthalpy of reaction Br3-
-#	Enthalpy of formation:	-31.17 kcal/mol
+          -delta_H -45.6767 kJ/mol # Calculated enthalpy of reaction Br3-
+#         Enthalpy of formation:        -31.17 kcal/mol
         -analytic 1.4899e+2 6.4017e-2 -3.3831e+2 -6.4596e+1 -5.3232e+0
 #       -Range:  0-300
 
  Br- + 0.5 O2 = BrO-
         -llnl_gamma 4
         log_k -10.9167
-	-delta_H 33.4302 kJ/mol # Calculated enthalpy of reaction BrO-
-#	Enthalpy of formation:	-22.5 kcal/mol
+          -delta_H 33.4302 kJ/mol # Calculated enthalpy of reaction BrO-
+#         Enthalpy of formation:        -22.5 kcal/mol
         -analytic 5.4335e+1 1.9509e-3 -4.286e+3 -2.0799e+1 -6.6896e+1
 #       -Range:  0-300
 
  1.5 O2 + Br- = BrO3-
         -llnl_gamma 3.5
         log_k -17.1443
-	-delta_H 72.6342 kJ/mol # Calculated enthalpy of reaction BrO3-
-#	Enthalpy of formation:	-16.03 kcal/mol
+          -delta_H 72.6342 kJ/mol # Calculated enthalpy of reaction BrO3-
+#         Enthalpy of formation:        -16.03 kcal/mol
         -analytic 3.7156e+1 -4.7855e-3 -4.6208e+3 -1.4136e+1 -2.1385e+5
 #       -Range:  0-300
 
  2 O2 + Br- = BrO4-
         -llnl_gamma 4
         log_k -33.104
-	-delta_H 158.741 kJ/mol # Calculated enthalpy of reaction BrO4-
-#	Enthalpy of formation:	3.1 kcal/mol
+          -delta_H 158.741 kJ/mol # Calculated enthalpy of reaction BrO4-
+#         Enthalpy of formation:        3.1 kcal/mol
         -analytic 8.1393e+1 -2.3409e-3 -1.229e+4 -2.9336e+1 -1.918e+2
 #       -Range:  0-300
 
 #  1.0000 NH3 + 1.0000 HCO3-  =  CN- +2.0000 H2O +0.5000 O2
 #         -llnl_gamma           3.0
 #         log_k           -56.0505
-# 	-delta_H	344.151	kJ/mol	# Calculated enthalpy of reaction	CN-
-# #	Enthalpy of formation:	36 kcal/mol
+#         -delta_H  344.151   kJ/mol    # Calculated enthalpy of reaction       CN-
+# #       Enthalpy of formation:        36 kcal/mol
 #         -analytic -1.1174e+001 3.8167e-003 -1.7063e+004 4.5349e+000 -2.6625e+002
 # #       -Range:  0-300
 
 Cyanide- = Cyanide-
-	log_k 0
+          log_k 0
 
  H+ + HCO3- + H2O = CH4 + 2 O2
         -llnl_gamma 3
         log_k -144.1412
-	-delta_H 863.599 kJ/mol # Calculated enthalpy of reaction CH4
-#	Enthalpy of formation:	-21.01 kcal/mol
-	-analytic -0.41698E+2 0.36584E-1 -0.40675E+5 0.93479E+1 -0.63468E+3
+          -delta_H 863.599 kJ/mol # Calculated enthalpy of reaction CH4
+#         Enthalpy of formation:        -21.01 kcal/mol
+          -analytic -0.41698E+2 0.36584E-1 -0.40675E+5 0.93479E+1 -0.63468E+3
 #       -Range:  0-300
 
  2 H+ + 2 HCO3- + H2O = C2H6 + 3.5 O2
         -llnl_gamma 3
         log_k -228.6072
-	-delta_H 0 # Not possible to calculate enthalpy of reaction C2H6
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction C2H6
+#         Enthalpy of formation:        -0 kcal/mol
         -analytic -0.10777E+2 0.72105E-1 -0.67489E+5 -0.13915E+2 -0.10531E+4
 #       -Range:  0-300
 
  2 H+ + 2 HCO3- = C2H4 + 3 O2
         -llnl_gamma 3
         log_k -254.5034
-	-delta_H 1446.6 kJ/mol # Calculated enthalpy of reaction C2H4
-#	Enthalpy of formation:	24.65 kcal/mol
+          -delta_H 1446.6 kJ/mol # Calculated enthalpy of reaction C2H4
+#         Enthalpy of formation:        24.65 kcal/mol
         -analytic -0.30329E+2 0.71187E-1 -0.7314E+5 0E+0 0E+0
 #       -Range:  0-300
 
  HCO3- + H+ = CO + H2O + 0.5 O2
         -llnl_gamma 3
         log_k -41.7002
-	-delta_H 277.069 kJ/mol # Calculated enthalpy of reaction CO
-#	Enthalpy of formation:	-28.91 kcal/mol
+          -delta_H 277.069 kJ/mol # Calculated enthalpy of reaction CO
+#         Enthalpy of formation:        -28.91 kcal/mol
         -analytic 1.0028e+2 4.6877e-2 -1.8062e+4 -4.0263e+1 3.8031e+5
 #       -Range:  0-300
 
  Ce+3 + 0.5 H2O = Ce+2 + H+ + 0.25 O2
         -llnl_gamma 4.5
         log_k -83.6754
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Ce+2
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Ce+2
+#         Enthalpy of formation:        -0 kcal/mol
 
  H+ + Ce+3 + 0.25 O2 = Ce+4 + 0.5 H2O
         -llnl_gamma 5.5
         log_k -7.9154
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Ce+4
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Ce+4
+#         Enthalpy of formation:        -0 kcal/mol
 
  Cl- + 0.5 O2 = ClO-
         -llnl_gamma 4
         log_k -15.1014
-	-delta_H 66.0361 kJ/mol # Calculated enthalpy of reaction ClO-
-#	Enthalpy of formation:	-25.6 kcal/mol
+          -delta_H 66.0361 kJ/mol # Calculated enthalpy of reaction ClO-
+#         Enthalpy of formation:        -25.6 kcal/mol
         -analytic 6.1314e+1 3.4812e-3 -6.0952e+3 -2.3043e+1 -9.5128e+1
 #       -Range:  0-300
 
  O2 + Cl- = ClO2-
         -llnl_gamma 4
         log_k -23.108
-	-delta_H 112.688 kJ/mol # Calculated enthalpy of reaction ClO2-
-#	Enthalpy of formation:	-15.9 kcal/mol
+          -delta_H 112.688 kJ/mol # Calculated enthalpy of reaction ClO2-
+#         Enthalpy of formation:        -15.9 kcal/mol
         -analytic 3.3638e+0 -6.1675e-3 -4.9726e+3 -2.0467e+0 -2.5769e+5
 #       -Range:  0-300
 
  1.5 O2 + Cl- = ClO3-
         -llnl_gamma 3.5
         log_k -17.2608
-	-delta_H 81.3077 kJ/mol # Calculated enthalpy of reaction ClO3-
-#	Enthalpy of formation:	-24.85 kcal/mol
+          -delta_H 81.3077 kJ/mol # Calculated enthalpy of reaction ClO3-
+#         Enthalpy of formation:        -24.85 kcal/mol
         -analytic 2.8852e+1 -4.8281e-3 -4.6779e+3 -1.0772e+1 -2.0783e+5
 #       -Range:  0-300
 
  2 O2 + Cl- = ClO4-
         -llnl_gamma 3.5
         log_k -15.7091
-	-delta_H 62.0194 kJ/mol # Calculated enthalpy of reaction ClO4-
-#	Enthalpy of formation:	-30.91 kcal/mol
+          -delta_H 62.0194 kJ/mol # Calculated enthalpy of reaction ClO4-
+#         Enthalpy of formation:        -30.91 kcal/mol
         -analytic 7.028e+1 -6.8927e-5 -5.569e+3 -2.6446e+1 -1.6596e+5
 #       -Range:  0-300
 
  H+ + Co+2 + 0.25 O2 = Co+3 + 0.5 H2O
         -llnl_gamma 5
         log_k -11.4845
-	-delta_H 10.3198 kJ/mol # Calculated enthalpy of reaction Co+3
-#	Enthalpy of formation:	22 kcal/mol
+          -delta_H 10.3198 kJ/mol # Calculated enthalpy of reaction Co+3
+#         Enthalpy of formation:        22 kcal/mol
         -analytic -2.2827e+1 -1.2222e-2 -7.2117e+2 7.0306e+0 -1.1247e+1
 #       -Range:  0-300
 
  4 H+ + CrO4-2 = Cr+2 + 2 H2O + O2
         -llnl_gamma 4.5
         log_k -21.6373
-	-delta_H 153.829 kJ/mol # Calculated enthalpy of reaction Cr+2
-#	Enthalpy of formation:	-34.3 kcal/mol
+          -delta_H 153.829 kJ/mol # Calculated enthalpy of reaction Cr+2
+#         Enthalpy of formation:        -34.3 kcal/mol
         -analytic 6.9003e+1 6.2884e-2 -6.9847e+3 -3.472e+1 -1.0901e+2
 #       -Range:  0-300
 
  5 H+ + CrO4-2 = Cr+3 + 2.5 H2O + 0.75 O2
         -llnl_gamma 9
         log_k 8.3842
-	-delta_H -81.0336 kJ/mol # Calculated enthalpy of reaction Cr+3
-#	Enthalpy of formation:	-57 kcal/mol
+          -delta_H -81.0336 kJ/mol # Calculated enthalpy of reaction Cr+3
+#         Enthalpy of formation:        -57 kcal/mol
         -analytic 5.1963e+1 6.0932e-2 5.4256e+3 -3.229e+1 8.4645e+1
 #       -Range:  0-300
 
  0.5 H2O + CrO4-2 = CrO4-3 + H+ + 0.25 O2
         -llnl_gamma 4
         log_k -19.7709
-	-delta_H 0 # Not possible to calculate enthalpy of reaction CrO4-3
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction CrO4-3
+#         Enthalpy of formation:        -0 kcal/mol
 
  Cu+2 + 0.5 H2O = Cu+ + H+ + 0.25 O2
         -llnl_gamma 4
         log_k -18.7704
-	-delta_H 145.877 kJ/mol # Calculated enthalpy of reaction Cu+
-#	Enthalpy of formation:	17.132 kcal/mol
+          -delta_H 145.877 kJ/mol # Calculated enthalpy of reaction Cu+
+#         Enthalpy of formation:        17.132 kcal/mol
         -analytic 3.7909e+1 1.3731e-2 -8.1506e+3 -1.3508e+1 -1.2719e+2
 #       -Range:  0-300
 
  Dy+3 + 0.5 H2O = Dy+2 + H+ + 0.25 O2
         -llnl_gamma 4.5
         log_k -61.0754
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Dy+2
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Dy+2
+#         Enthalpy of formation:        -0 kcal/mol
 
  Er+3 + 0.5 H2O = Er+2 + H+ + 0.25 O2
         -llnl_gamma 4.5
         log_k -70.1754
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Er+2
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Er+2
+#         Enthalpy of formation:        -0 kcal/mol
 
  Eu+3 + 0.5 H2O = Eu+2 + H+ + 0.25 O2
         -llnl_gamma 4.5
         log_k -27.5115
-	-delta_H 217.708 kJ/mol # Calculated enthalpy of reaction Eu+2
-#	Enthalpy of formation:	-126.1 kcal/mol
+          -delta_H 217.708 kJ/mol # Calculated enthalpy of reaction Eu+2
+#         Enthalpy of formation:        -126.1 kcal/mol
         -analytic 3.03e+1 1.4126e-2 -1.2319e+4 -9.0585e+0 1.5289e+5
 #       -Range:  0-300
 
  H+ + Fe+2 + 0.25 O2 = Fe+3 + 0.5 H2O
         -llnl_gamma 9
         log_k 8.4899
-	-delta_H -97.209 kJ/mol # Calculated enthalpy of reaction Fe+3
-#	Enthalpy of formation:	-11.85 kcal/mol
+          -delta_H -97.209 kJ/mol # Calculated enthalpy of reaction Fe+3
+#         Enthalpy of formation:        -11.85 kcal/mol
         -analytic -1.7808e+1 -1.1753e-2 4.7609e+3 5.5866e+0 7.4295e+1
 #       -Range:  0-300
 
  Gd+3 + 0.5 H2O = Gd+2 + H+ + 0.25 O2
         -llnl_gamma 4.5
         log_k -84.6754
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Gd+2
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Gd+2
+#         Enthalpy of formation:        -0 kcal/mol
 
  H2O = H2 + 0.5 O2
-	-CO2_llnl_gamma
+          -CO2_llnl_gamma
         log_k -46.1066
-	-delta_H 275.588 kJ/mol # Calculated enthalpy of reaction H2
-#	Enthalpy of formation:	-1 kcal/mol
+          -delta_H 275.588 kJ/mol # Calculated enthalpy of reaction H2
+#         Enthalpy of formation:        -1 kcal/mol
         -analytic 6.6835e+1 1.7172e-2 -1.8849e+4 -2.4092e+1 4.2501e+5
 #       -Range:  0-300
 
  H2AsO4- = H2AsO3- + 0.5 O2
         -llnl_gamma 4
         log_k -30.5349
-	-delta_H 188.698 kJ/mol # Calculated enthalpy of reaction H2AsO3-
-#	Enthalpy of formation:	-170.84 kcal/mol
+          -delta_H 188.698 kJ/mol # Calculated enthalpy of reaction H2AsO3-
+#         Enthalpy of formation:        -170.84 kcal/mol
         -analytic 7.4245e+1 1.4885e-2 -1.4218e+4 -2.6403e+1 3.3822e+5
 #       -Range:  0-300
 
  SO4-2 + H+ + 0.5 O2 = HSO5-
         -llnl_gamma 4
         log_k -17.2865
-	-delta_H 140.038 kJ/mol # Calculated enthalpy of reaction HSO5-
-#	Enthalpy of formation:	-185.38 kcal/mol
+          -delta_H 140.038 kJ/mol # Calculated enthalpy of reaction HSO5-
+#         Enthalpy of formation:        -185.38 kcal/mol
         -analytic 5.9944e+1 3.0904e-2 -7.7494e+3 -2.442e+1 -1.2094e+2
 #       -Range:  0-300
 
  SeO3-2 + H+ = HSe- + 1.5 O2
         -llnl_gamma 4
         log_k -76.8418
-	-delta_H 506.892 kJ/mol # Calculated enthalpy of reaction HSe-
-#	Enthalpy of formation:	3.8 kcal/mol
+          -delta_H 506.892 kJ/mol # Calculated enthalpy of reaction HSe-
+#         Enthalpy of formation:        3.8 kcal/mol
         -analytic 4.7105e+1 4.3116e-2 -2.6949e+4 -1.9895e+1 2.5305e+5
 #       -Range:  0-300
 
  2 Hg+2 + H2O = Hg2+2 + 2 H+ + 0.5 O2
         -llnl_gamma 4
         log_k -12.208
-	-delta_H 106.261 kJ/mol # Calculated enthalpy of reaction Hg2+2
-#	Enthalpy of formation:	39.87 kcal/mol
+          -delta_H 106.261 kJ/mol # Calculated enthalpy of reaction Hg2+2
+#         Enthalpy of formation:        39.87 kcal/mol
         -analytic 5.501e+1 1.905e-2 -4.7967e+3 -2.2952e+1 -7.4864e+1
 #       -Range:  0-300
 
  Ho+3 + 0.5 H2O = Ho+2 + H+ + 0.25 O2
         -llnl_gamma 4.5
         log_k -67.3754
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Ho+2
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Ho+2
+#         Enthalpy of formation:        -0 kcal/mol
 
  3 I- + 2 H+ + 0.5 O2 = I3- + H2O
         -llnl_gamma 4
         log_k 24.7278
-	-delta_H -160.528 kJ/mol # Calculated enthalpy of reaction I3-
-#	Enthalpy of formation:	-12.3 kcal/mol
+          -delta_H -160.528 kJ/mol # Calculated enthalpy of reaction I3-
+#         Enthalpy of formation:        -12.3 kcal/mol
         -analytic 1.4788e+2 6.6206e-2 5.7407e+3 -6.5517e+1 8.9535e+1
 #       -Range:  0-300
 
  I- + 0.5 O2 = IO-
         -llnl_gamma 4
         log_k -0.9038
-	-delta_H -44.5596 kJ/mol # Calculated enthalpy of reaction IO-
-#	Enthalpy of formation:	-25.7 kcal/mol
+          -delta_H -44.5596 kJ/mol # Calculated enthalpy of reaction IO-
+#         Enthalpy of formation:        -25.7 kcal/mol
         -analytic 2.7568e+0 -5.5671e-3 3.2484e+3 -3.9065e+0 -2.88e+5
 #       -Range:  0-300
 
  1.5 O2 + I- = IO3-
         -llnl_gamma 4
         log_k 17.6809
-	-delta_H -146.231 kJ/mol # Calculated enthalpy of reaction IO3-
-#	Enthalpy of formation:	-52.9 kcal/mol
+          -delta_H -146.231 kJ/mol # Calculated enthalpy of reaction IO3-
+#         Enthalpy of formation:        -52.9 kcal/mol
         -analytic -2.2971e+1 -1.3478e-2 9.5977e+3 6.601e+0 -3.4371e+5
 #       -Range:  0-300
 
  2 O2 + I- = IO4-
         -llnl_gamma 3.5
         log_k 6.9621
-	-delta_H -70.2912 kJ/mol # Calculated enthalpy of reaction IO4-
-#	Enthalpy of formation:	-36.2 kcal/mol
+          -delta_H -70.2912 kJ/mol # Calculated enthalpy of reaction IO4-
+#         Enthalpy of formation:        -36.2 kcal/mol
         -analytic 2.1232e+1 -7.8107e-3 3.5803e+3 -8.5272e+0 -2.5422e+5
 #       -Range:  0-300
 
  La+3 + 0.5 H2O = La+2 + H+ + 0.25 O2
         -llnl_gamma 4.5
         log_k -72.4754
-	-delta_H 0 # Not possible to calculate enthalpy of reaction La+2
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction La+2
+#         Enthalpy of formation:        -0 kcal/mol
 
  Mn+2 + H+ + 0.25 O2 = Mn+3 + 0.5 H2O
         -llnl_gamma 5
         log_k -4.0811
-	-delta_H -65.2892 kJ/mol # Calculated enthalpy of reaction Mn+3
-#	Enthalpy of formation:	-34.895 kcal/mol
+          -delta_H -65.2892 kJ/mol # Calculated enthalpy of reaction Mn+3
+#         Enthalpy of formation:        -34.895 kcal/mol
         -analytic 3.8873e+1 1.7458e-2 2.0757e+3 -2.2274e+1 3.2378e+1
 #       -Range:  0-300
 
  2 H2O + O2 + Mn+2 = MnO4-2 + 4 H+
         -llnl_gamma 4
         log_k -32.4146
-	-delta_H 151.703 kJ/mol # Calculated enthalpy of reaction MnO4-2
-#	Enthalpy of formation:	-156 kcal/mol
+          -delta_H 151.703 kJ/mol # Calculated enthalpy of reaction MnO4-2
+#         Enthalpy of formation:        -156 kcal/mol
         -analytic -1.0407e+1 -4.6464e-2 -1.0515e+4 1.0943e+1 -1.6408e+2
 #       -Range:  0-300
 
  2 NH3 + 1.5 O2 = N2 + 3 H2O
         -llnl_gamma 3
         log_k 116.4609
-	-delta_H -687.08 kJ/mol # Calculated enthalpy of reaction N2
-#	Enthalpy of formation:	-2.495 kcal/mol
+          -delta_H -687.08 kJ/mol # Calculated enthalpy of reaction N2
+#         Enthalpy of formation:        -2.495 kcal/mol
         -analytic -8.2621e+1 -1.4671e-2 4.0068e+4 2.909e+1 -2.5924e+5
 #       -Range:  0-300
 
  3 NH3 + 2 O2 = N3- + 4 H2O + H+
         -llnl_gamma 4
         log_k 96.968
-	-delta_H -599.935 kJ/mol # Calculated enthalpy of reaction N3-
-#	Enthalpy of formation:	275.14 kJ/mol
+          -delta_H -599.935 kJ/mol # Calculated enthalpy of reaction N3-
+#         Enthalpy of formation:        275.14 kJ/mol
         -analytic -9.108e+1 -4.0817e-2 3.635e+4 3.4484e+1 -6.2678e+5
 #       -Range:  0-300
 
  1.5 O2 + NH3 = NO2- + H+ + H2O
         -llnl_gamma 3
         log_k 46.8653
-	-delta_H -290.901 kJ/mol # Calculated enthalpy of reaction NO2-
-#	Enthalpy of formation:	-25 kcal/mol
+          -delta_H -290.901 kJ/mol # Calculated enthalpy of reaction NO2-
+#         Enthalpy of formation:        -25 kcal/mol
         -analytic -1.7011e+1 -3.3459e-2 1.3999e+4 1.1078e+1 -4.8255e+4
 #       -Range:  0-300
 
  2 O2 + NH3 = NO3- + H+ + H2O
         -llnl_gamma 3
         log_k 62.1001
-	-delta_H -387.045 kJ/mol # Calculated enthalpy of reaction NO3-
-#	Enthalpy of formation:	-49.429 kcal/mol
+          -delta_H -387.045 kJ/mol # Calculated enthalpy of reaction NO3-
+#         Enthalpy of formation:        -49.429 kcal/mol
         -analytic -3.9468e+1 -3.9697e-2 2.0614e+4 1.8872e+1 -2.1917e+5
 #       -Range:  0-300
 
  Nd+3 + 0.5 H2O = Nd+2 + H+ + 0.25 O2
         -llnl_gamma 4.5
         log_k -64.3754
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Nd+2
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Nd+2
+#         Enthalpy of formation:        -0 kcal/mol
 
  Np+4 + 0.5 H2O = Np+3 + H+ + 0.25 O2
         -llnl_gamma 5
         log_k -19.0131
-	-delta_H 168.787 kJ/mol # Calculated enthalpy of reaction Np+3
-#	Enthalpy of formation:	-527.1 kJ/mol
+          -delta_H 168.787 kJ/mol # Calculated enthalpy of reaction Np+3
+#         Enthalpy of formation:        -527.1 kJ/mol
         -analytic 1.6615e+1 2.4645e-3 -8.9343e+3 -2.5829e+0 -1.3942e+2
 #       -Range:  0-300
 
  1.5 H2O + Np+4 + 0.25 O2 = NpO2+ + 3 H+
         -llnl_gamma 4
         log_k 10.5928
-	-delta_H 9.80089 kJ/mol # Calculated enthalpy of reaction NpO2+
-#	Enthalpy of formation:	-977.991 kJ/mol
+          -delta_H 9.80089 kJ/mol # Calculated enthalpy of reaction NpO2+
+#         Enthalpy of formation:        -977.991 kJ/mol
         -analytic 1.2566e+1 7.5467e-3 1.6921e+3 -2.7125e+0 -2.8381e+5
 #       -Range:  0-300
 
  Np+4 + H2O + 0.5 O2 = NpO2+2 + 2 H+
         -llnl_gamma 4.5
         log_k 11.2107
-	-delta_H -12.5719 kJ/mol # Calculated enthalpy of reaction NpO2+2
-#	Enthalpy of formation:	-860.478 kJ/mol
+          -delta_H -12.5719 kJ/mol # Calculated enthalpy of reaction NpO2+2
+#         Enthalpy of formation:        -860.478 kJ/mol
         -analytic 2.551e+1 1.1973e-3 1.2753e+3 -6.7082e+0 -2.0792e+5
 #       -Range:  0-300
 
  2 H+ + Pb+2 + 0.5 O2 = Pb+4 + H2O
         -llnl_gamma 5.5
         log_k -14.1802
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Pb+4
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Pb+4
+#         Enthalpy of formation:        -0 kcal/mol
 
  Pm+3 + 0.5 H2O = Pm+2 + H+ + 0.25 O2
         -llnl_gamma 4.5
         log_k -65.2754
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Pm+2
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Pm+2
+#         Enthalpy of formation:        -0 kcal/mol
 
  Pr+3 + 0.5 H2O = Pr+2 + H+ + 0.25 O2
         -llnl_gamma 4.5
         log_k -79.9754
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Pr+2
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Pr+2
+#         Enthalpy of formation:        -0 kcal/mol
 
  Pu+4 + 0.5 H2O = Pu+3 + H+ + 0.25 O2
         -llnl_gamma 5
         log_k -4.5071
-	-delta_H 84.2268 kJ/mol # Calculated enthalpy of reaction Pu+3
-#	Enthalpy of formation:	-591.552 kJ/mol
+          -delta_H 84.2268 kJ/mol # Calculated enthalpy of reaction Pu+3
+#         Enthalpy of formation:        -591.552 kJ/mol
         -analytic 2.0655e+1 3.2688e-3 -4.7434e+3 -4.1907e+0 1.2944e+4
 #       -Range:  0-300
 
  1.5 H2O + Pu+4 + 0.25 O2 = PuO2+ + 3 H+
         -llnl_gamma 4
         log_k 2.9369
-	-delta_H 53.5009 kJ/mol # Calculated enthalpy of reaction PuO2+
-#	Enthalpy of formation:	-914.183 kJ/mol
+          -delta_H 53.5009 kJ/mol # Calculated enthalpy of reaction PuO2+
+#         Enthalpy of formation:        -914.183 kJ/mol
         -analytic -2.0464e+1 2.8265e-3 1.2131e+3 9.2156e+0 -3.84e+5
 #       -Range:  0-300
 
  Pu+4 + H2O + 0.5 O2 = PuO2+2 + 2 H+
         -llnl_gamma 4.5
         log_k 8.1273
-	-delta_H 6.22013 kJ/mol # Calculated enthalpy of reaction PuO2+2
-#	Enthalpy of formation:	-821.578 kJ/mol
+          -delta_H 6.22013 kJ/mol # Calculated enthalpy of reaction PuO2+2
+#         Enthalpy of formation:        -821.578 kJ/mol
         -analytic 3.5219e+1 2.5202e-3 -2.476e+2 -1.012e+1 -1.7569e+5
 #       -Range:  0-300
 
  4 H+ + RuO4-2 = Ru(OH)2+2 + H2O + 0.5 O2
         -llnl_gamma 4.5
         log_k 25.247
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Ru(OH)2+2
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Ru(OH)2+2
+#         Enthalpy of formation:        -0 kcal/mol
 
  4 H+ + RuO4-2 = Ru+2 + 2 H2O + O2
         -llnl_gamma 4.5
         log_k 0.161
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Ru+2
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Ru+2
+#         Enthalpy of formation:        -0 kcal/mol
 
  5 H+ + RuO4-2 = Ru+3 + 2.5 H2O + 0.75 O2
         -llnl_gamma 5
         log_k 17.6149
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Ru+3
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Ru+3
+#         Enthalpy of formation:        -0 kcal/mol
 
  2 H+ + RuO4-2 + 0.5 O2 = RuO4 + H2O
         -llnl_gamma 3
         log_k 16.2672
-	-delta_H -60.8385 kJ/mol # Calculated enthalpy of reaction RuO4
-#	Enthalpy of formation:	-238.142 kJ/mol
+          -delta_H -60.8385 kJ/mol # Calculated enthalpy of reaction RuO4
+#         Enthalpy of formation:        -238.142 kJ/mol
         -analytic 1.9964e+2 6.8286e-2 -1.202e+3 -8.0706e+1 -2.0481e+1
 #       -Range:  0-200
 
  RuO4-2 + H+ + 0.25 O2 = RuO4- + 0.5 H2O
         -llnl_gamma 4
         log_k 11.6024
-	-delta_H -16.1998 kJ/mol # Calculated enthalpy of reaction RuO4-
-#	Enthalpy of formation:	-333.389 kJ/mol
+          -delta_H -16.1998 kJ/mol # Calculated enthalpy of reaction RuO4-
+#         Enthalpy of formation:        -333.389 kJ/mol
         -analytic -1.9653e+0 8.8623e-3 1.8588e+3 1.8998e+0 2.9005e+1
 #       -Range:  0-300
 
@@ -1241,11 +1241,11 @@ Cyanide- = Cyanide-
         -llnl_gamma 5
 #        log_k           -25.2075
         log_k -25.2076
-	-delta_H 0 # Not possible to calculate enthalpy of reaction S2O4-2
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction S2O4-2
+#         Enthalpy of formation:        -0 kcal/mol
 #        -analytic  -0.15158E+05   -0.31356E+01    0.47072E+06    0.58544E+04    0.73497E+04
-	-analytic -2.3172e2 2.0393e-3 -7.1011e0 8.3239e1 9.4155e-1
-#	changed 3/23/04, corrected to supcrt temperature dependence, GMA
+          -analytic -2.3172e2 2.0393e-3 -7.1011e0 8.3239e1 9.4155e-1
+#         changed 3/23/04, corrected to supcrt temperature dependence, GMA
 #       -Range:  0-300
 
 # 2.0000 SO3--  + .500 O2  + 2.0000 H+  = S2O6--  + H2O
@@ -1253,18 +1253,18 @@ Cyanide- = Cyanide-
 2 SO3-2 = S2O6-2 + 2 e-
         -llnl_gamma 4
         log_k 41.8289
-	-delta_H 0 # Not possible to calculate enthalpy of reaction S2O6-2
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction S2O6-2
+#         Enthalpy of formation:        -0 kcal/mol
         -analytic 0.14458E+3 0.61449E-1 0.71877E+4 -0.58657E+2 0.11211E+3
 #       -Range:  0-300
-	-add_logk Log_K_O2 0.5
+          -add_logk Log_K_O2 0.5
 
 
  2 SO3-2 + 1.5 O2 + 2 H+ = S2O8-2 + H2O
         -llnl_gamma 4
         log_k 70.7489
-	-delta_H 0 # Not possible to calculate enthalpy of reaction S2O8-2
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction S2O8-2
+#         Enthalpy of formation:        -0 kcal/mol
         -analytic 0.18394E+3 0.60414E-1 0.13864E+5 -0.71804E+2 0.21628E+3
 #       -Range:  0-300
 
@@ -1273,3053 +1273,3053 @@ O2 + H+ + 3 HS- = S3-2 + 2 H2O
 #3HS- = S3-- + 3H+ + 4e-
         -llnl_gamma 4
         log_k 79.3915
-	-delta_H 0 # Not possible to calculate enthalpy of reaction S3-2
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction S3-2
+#         Enthalpy of formation:        -0 kcal/mol
         -analytic -0.51626E+2 0.70208E-2 0.31797E+5 0.11927E+2 -0.64249E+6
-	-mass_balance S(-2)3
+          -mass_balance S(-2)3
 #       -Range:  0-300
-#	-add_logk  Log_K_O2	1.0
+#         -add_logk  Log_K_O2 1.0
 
 # 3.0000 SO3--  + 4.0000 H+  = S3O6-- + .500 O2 + 2.0000 H2O
 # .5 O2 + 2H+ + 2e- = H2O
 3 SO3-2 + 6 H+ + 2 e- = S3O6-2 + 3 H2O
         -llnl_gamma 4
         log_k -6.2316
-	-delta_H 0 # Not possible to calculate enthalpy of reaction S3O6-2
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction S3O6-2
+#         Enthalpy of formation:        -0 kcal/mol
         -analytic 0.23664E+3 0.12702E+0 -0.1011E+5 -0.99715E+2 -0.15783E+3
 #       -Range:  0-300
-	-add_logk Log_K_O2 -0.5
+          -add_logk Log_K_O2 -0.5
 
 1.5 O2 + 2 H+ + 4 HS- = S4-2 + 3 H2O
 #4 HS- = S4-- + 4H+ + 6e-
         -llnl_gamma 4
         log_k 125.2958
-	-delta_H 0 # Not possible to calculate enthalpy of reaction S4-2
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction S4-2
+#         Enthalpy of formation:        -0 kcal/mol
         -analytic 0.20875E+3 0.58133E-1 0.33278E+5 -0.85833E+2 0.51921E+3
-	-mass_balance S(-2)4
+          -mass_balance S(-2)4
 #       -Range:  0-300
-#	-add_logk	Log_K_O2	1.5
+#         -add_logk Log_K_O2  1.5
 
 # 4.0000 SO3-- + 6.0000 H+  = S4O6-- + 1.500 O2 + 3.0000 H2O
 4 SO3-2 + 12 H+ + 6 e- = S4O6-2 + 6 H2O
         -llnl_gamma 4
         log_k -38.3859
-	-delta_H 0 # Not possible to calculate enthalpy of reaction S4O6-2
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction S4O6-2
+#         Enthalpy of formation:        -0 kcal/mol
         -analytic 0.32239E+3 0.19555E+0 -0.23617E+5 -0.13729E+3 -0.36862E+3
 #       -Range:  0-300
-	-add_logk Log_K_O2 -1.5
+          -add_logk Log_K_O2 -1.5
 
 2 O2 + 3 H+ + 5 HS- = S5-2 + 4 H2O
 #5 HS- = S5-- + 5H+ + 8e-
         -llnl_gamma 4
         log_k 170.9802
-	-delta_H 0 # Not possible to calculate enthalpy of reaction S5-2
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction S5-2
+#         Enthalpy of formation:        -0 kcal/mol
         -analytic 0.30329E+3 0.88033E-1 0.44739E+5 -0.12471E+3 0.69803E+3
-	-mass_balance S(-2)5
+          -mass_balance S(-2)5
 #       -Range:  0-300
-#	-add_logk	Log_K_O2	2
+#         -add_logk Log_K_O2  2
 
 # 5.0000 SO3-- + 8.0000 H+  = S5O6-- + 2.5000 O2 + 4.0000 H2O
 # 2.5O2 + 10 H+ + 10e- = 5H2O
 5 SO3-2 + 18 H+ + 10 e- = S5O6-2 + 9 H2O
         -llnl_gamma 4
         log_k -99.4206
-	-delta_H 0 # Not possible to calculate enthalpy of reaction S5O6-2
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction S5O6-2
+#         Enthalpy of formation:        -0 kcal/mol
         -analytic 0.42074E+3 0.25833E+0 -0.43878E+5 -0.18178E+3 -0.6848E+3
 #       -Range:  0-300
-	-add_logk Log_K_O2 -2.5
+          -add_logk Log_K_O2 -2.5
 
 # 1.0000 H+  + HCO3-  + HS-  + NH3 = SCN-  + 3.0000 H2O
 #        -llnl_gamma           3.5
 #        log_k            3.0070
-#	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	SCN-
-##	Enthalpy of formation:	-0 kcal/mol
+#         -delta_H  0                   # Not possible to calculate enthalpy of reaction  SCN-
+##        Enthalpy of formation:        -0 kcal/mol
 #        -analytic  0.16539E+03    0.49623E-01   -0.44624E+04   -0.65544E+02   -0.69680E+02
 ##       -Range:  0-300
 
 Thiocyanate- = Thiocyanate-
-	log_k 0
+          log_k 0
 
  SO4-2 = SO3-2 + 0.5 O2
         -llnl_gamma 4.5
         log_k -46.6244
-	-delta_H 267.985 kJ/mol # Calculated enthalpy of reaction SO3-2
-#	Enthalpy of formation:	-151.9 kcal/mol
+          -delta_H 267.985 kJ/mol # Calculated enthalpy of reaction SO3-2
+#         Enthalpy of formation:        -151.9 kcal/mol
         -analytic -1.3771e+1 6.5102e-4 -1.333e+4 4.7164e+0 -2.08e+2
 #       -Range:  0-300
 
 HSe- = Se-2 + H+
         -llnl_gamma 4
         log_k -14.9534
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Se-2
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Se-2
+#         Enthalpy of formation:        -0 kcal/mol
         -analytic 1.0244e+2 3.1346e-2 -5.419e+3 -4.3871e+1 -8.4589e+1
 #       -Range:  0-300
 
  SeO3-2 + 0.5 O2 = SeO4-2
         -llnl_gamma 4
         log_k 13.9836
-	-delta_H -83.8892 kJ/mol # Calculated enthalpy of reaction SeO4-2
-#	Enthalpy of formation:	-143.2 kcal/mol
+          -delta_H -83.8892 kJ/mol # Calculated enthalpy of reaction SeO4-2
+#         Enthalpy of formation:        -143.2 kcal/mol
         -analytic -7.2314e+1 -1.3657e-2 8.6969e+3 2.6182e+1 -3.1897e+5
 #       -Range:  0-300
 
  Sm+3 + 0.5 H2O = Sm+2 + H+ + 0.25 O2
         -llnl_gamma 4.5
         log_k -47.9624
-	-delta_H 326.911 kJ/mol # Calculated enthalpy of reaction Sm+2
-#	Enthalpy of formation:	-120.5 kcal/mol
+          -delta_H 326.911 kJ/mol # Calculated enthalpy of reaction Sm+2
+#         Enthalpy of formation:        -120.5 kcal/mol
         -analytic -1.0217e+1 7.7548e-3 -1.6285e+4 5.4711e+0 9.1931e+4
 #       -Range:  0-300
 
  2 H+ + Sn+2 + 0.5 O2 = Sn+4 + H2O
         -llnl_gamma 11
         log_k 37.702
-	-delta_H -240.739 kJ/mol # Calculated enthalpy of reaction Sn+4
-#	Enthalpy of formation:	7.229 kcal/mol
+          -delta_H -240.739 kJ/mol # Calculated enthalpy of reaction Sn+4
+#         Enthalpy of formation:        7.229 kcal/mol
         -analytic 3.2053e+1 -9.2307e-3 1.0378e+4 -1.0666e+1 1.6193e+2
 #       -Range:  0-300
 
  Tb+3 + 0.5 H2O = Tb+2 + H+ + 0.25 O2
         -llnl_gamma 4.5
         log_k -78.7754
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Tb+2
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Tb+2
+#         Enthalpy of formation:        -0 kcal/mol
 
  4 H+ + TcO4- = Tc+3 + 2 H2O + O2
         -llnl_gamma 5
         log_k -47.614
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Tc+3
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Tc+3
+#         Enthalpy of formation:        -0 kcal/mol
 
  3 H+ + TcO4- = TcO+2 + 1.5 H2O + 0.75 O2
         -llnl_gamma 4.5
         log_k -31.5059
-	-delta_H 0 # Not possible to calculate enthalpy of reaction TcO+2
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction TcO+2
+#         Enthalpy of formation:        -0 kcal/mol
 
  TcO4- + 0.5 H2O = TcO4-2 + H+ + 0.25 O2
         -llnl_gamma 4
         log_k -31.8197
-	-delta_H 0 # Not possible to calculate enthalpy of reaction TcO4-2
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction TcO4-2
+#         Enthalpy of formation:        -0 kcal/mol
 
  TcO4- + H2O = TcO4-3 + 2 H+ + 0.5 O2
         -llnl_gamma 4
         log_k -63.2889
-	-delta_H 0 # Not possible to calculate enthalpy of reaction TcO4-3
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction TcO4-3
+#         Enthalpy of formation:        -0 kcal/mol
 
  2 H+ + Tl+ + 0.5 O2 = Tl+3 + H2O
         -llnl_gamma 5
         log_k -0.2751
-	-delta_H -88.479 kJ/mol # Calculated enthalpy of reaction Tl+3
-#	Enthalpy of formation:	47 kcal/mol
+          -delta_H -88.479 kJ/mol # Calculated enthalpy of reaction Tl+3
+#         Enthalpy of formation:        47 kcal/mol
         -analytic -6.7978e+1 -2.643e-2 5.3106e+3 2.334e+1 8.2887e+1
 #       -Range:  0-300
 
  Tm+3 + 0.5 H2O = Tm+2 + H+ + 0.25 O2
         -llnl_gamma 4.5
         log_k -58.3754
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Tm+2
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Tm+2
+#         Enthalpy of formation:        -0 kcal/mol
 
  UO2+2 + H+ = U+3 + 0.75 O2 + 0.5 H2O
         -llnl_gamma 5
         log_k -64.8028
-	-delta_H 377.881 kJ/mol # Calculated enthalpy of reaction U+3
-#	Enthalpy of formation:	-489.1 kJ/mol
+          -delta_H 377.881 kJ/mol # Calculated enthalpy of reaction U+3
+#         Enthalpy of formation:        -489.1 kJ/mol
         -analytic 2.5133e+1 6.4088e-3 -2.2542e+4 -8.1423e+0 3.4793e+5
 #       -Range:  0-300
 
  2 H+ + UO2+2 = U+4 + H2O + 0.5 O2
         -llnl_gamma 5.5
         log_k -33.9491
-	-delta_H 135.895 kJ/mol # Calculated enthalpy of reaction U+4
-#	Enthalpy of formation:	-591.2 kJ/mol
+          -delta_H 135.895 kJ/mol # Calculated enthalpy of reaction U+4
+#         Enthalpy of formation:        -591.2 kJ/mol
         -analytic 4.4837e+1 1.0129e-2 -1.1787e+4 -1.9194e+1 4.6436e+5
 #       -Range:  0-300
 
  UO2+2 + 0.5 H2O = UO2+ + H+ + 0.25 O2
         -llnl_gamma 4
         log_k -20.0169
-	-delta_H 133.759 kJ/mol # Calculated enthalpy of reaction UO2+
-#	Enthalpy of formation:	-1025.13 kJ/mol
+          -delta_H 133.759 kJ/mol # Calculated enthalpy of reaction UO2+
+#         Enthalpy of formation:        -1025.13 kJ/mol
         -analytic 8.048e+0 9.5845e-3 -6.5994e+3 -3.5515e+0 -1.0298e+2
 #       -Range:  0-300
 
  VO+2 + H+ = V+3 + 0.5 H2O + 0.25 O2
         -llnl_gamma 5
         log_k -15.7191
-	-delta_H 79.6069 kJ/mol # Calculated enthalpy of reaction V+3
-#	Enthalpy of formation:	-62.39 kcal/mol
+          -delta_H 79.6069 kJ/mol # Calculated enthalpy of reaction V+3
+#         Enthalpy of formation:        -62.39 kcal/mol
         -analytic 1.6167e+1 1.1963e-2 -4.2112e+3 -8.6126e+0 -6.5717e+1
 #       -Range:  0-300
 
  VO+2 + 0.5 H2O + 0.25 O2 = VO2+ + H+
         -llnl_gamma 4
         log_k 4.5774
-	-delta_H -17.2234 kJ/mol # Calculated enthalpy of reaction VO2+
-#	Enthalpy of formation:	-155.3 kcal/mol
+          -delta_H -17.2234 kJ/mol # Calculated enthalpy of reaction VO2+
+#         Enthalpy of formation:        -155.3 kcal/mol
         -analytic 1.9732e+0 5.3936e-3 1.224e+3 -1.2539e+0 1.9098e+1
 #       -Range:  0-300
 
  VO2+ + 2 H2O = VO4-3 + 4 H+
         -llnl_gamma 4
         log_k -28.4475
-	-delta_H 0 # Not possible to calculate enthalpy of reaction VO4-3
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction VO4-3
+#         Enthalpy of formation:        -0 kcal/mol
 
  Yb+3 + 0.5 H2O = Yb+2 + H+ + 0.25 O2
         -llnl_gamma 4.5
         log_k -39.4595
-	-delta_H 280.05 kJ/mol # Calculated enthalpy of reaction Yb+2
-#	Enthalpy of formation:	-126.8 kcal/mol
+          -delta_H 280.05 kJ/mol # Calculated enthalpy of reaction Yb+2
+#         Enthalpy of formation:        -126.8 kcal/mol
         -analytic 1.0773e+0 9.5995e-3 -1.3833e+4 1.0723e+0 3.1365e+4
 #       -Range:  0-300
 
  2 H+ + Zr(OH)2+2 = Zr+4 + 2 H2O
         -llnl_gamma 11
         log_k 0.2385
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Zr+4
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Zr+4
+#         Enthalpy of formation:        -0 kcal/mol
 
 4 HS- + 4 H+ + 2 Sb(OH)3 + 2 NH3 = (NH4)2Sb2S4 + 6 H2O
         -llnl_gamma 3
         log_k 67.649
-	-delta_H -424.665 kJ/mol # Calculated enthalpy of reaction (NH4)2Sb2S4
-#	Enthalpy of formation:	-484.321 kJ/mol
+          -delta_H -424.665 kJ/mol # Calculated enthalpy of reaction (NH4)2Sb2S4
+#         Enthalpy of formation:        -484.321 kJ/mol
         -analytic -3.9259e+2 -1.1727e-1 3.2073e+4 1.5667e+2 5.4478e+2
 #       -Range:  0-200
 
 2 NpO2+2 + 2 H2O = (NpO2)2(OH)2+2 + 2 H+
         -llnl_gamma 4.5
         log_k -6.4
-	-delta_H 45.4397 kJ/mol # Calculated enthalpy of reaction (NpO2)2(OH)2+2
-#	Enthalpy of formation:	-537.092 kcal/mol
+          -delta_H 45.4397 kJ/mol # Calculated enthalpy of reaction (NpO2)2(OH)2+2
+#         Enthalpy of formation:        -537.092 kcal/mol
         -analytic -4.7462e+1 -3.1413e-2 -2.1954e+3 2.3355e+1 -3.7424e+1
 #       -Range: 25-150
 
 5 H2O + 3 NpO2+2 = (NpO2)3(OH)5+ + 5 H+
         -llnl_gamma 4
         log_k -17.5
-	-delta_H 112.322 kJ/mol # Calculated enthalpy of reaction (NpO2)3(OH)5+
-#	Enthalpy of formation:	-931.717 kcal/mol
+          -delta_H 112.322 kJ/mol # Calculated enthalpy of reaction (NpO2)3(OH)5+
+#         Enthalpy of formation:        -931.717 kcal/mol
         -analytic 5.4053e+2 9.1693e-2 -2.4404e+4 -2.0349e+2 -4.1639e+2
 #       -Range: 25-150
 
 2 PuO2+2 + 2 H2O = (PuO2)2(OH)2+2 + 2 H+
         -llnl_gamma 4.5
         log_k -8.2626
-	-delta_H 57.8597 kJ/mol # Calculated enthalpy of reaction (PuO2)2(OH)2+2
-#	Enthalpy of formation:	-2156.97 kJ/mol
+          -delta_H 57.8597 kJ/mol # Calculated enthalpy of reaction (PuO2)2(OH)2+2
+#         Enthalpy of formation:        -2156.97 kJ/mol
         -analytic 6.5448e+1 -1.6194e-3 -5.9542e+3 -2.1522e+1 -9.2929e+1
 #       -Range:  0-300
 
 5 H2O + 3 PuO2+2 = (PuO2)3(OH)5+ + 5 H+
         -llnl_gamma 4
         log_k -21.655
-	-delta_H 139.617 kJ/mol # Calculated enthalpy of reaction (PuO2)3(OH)5+
-#	Enthalpy of formation:	-3754.31 kJ/mol
+          -delta_H 139.617 kJ/mol # Calculated enthalpy of reaction (PuO2)3(OH)5+
+#         Enthalpy of formation:        -3754.31 kJ/mol
         -analytic 1.6151e+2 5.8182e-3 -1.4002e+4 -5.5745e+1 -2.1854e+2
 #       -Range:  0-300
 
 4 H2O + 2 TcO+2 = (TcO(OH)2)2 + 4 H+
         -llnl_gamma 3
         log_k -0.1271
-	-delta_H 0 # Not possible to calculate enthalpy of reaction (TcO(OH)2)2
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction (TcO(OH)2)2
+#         Enthalpy of formation:        -0 kcal/mol
 
 12 H2O + 11 UO2+2 + 6 HCO3- = (UO2)11(CO3)6(OH)12-2 + 18 H+
         -llnl_gamma 4
         log_k -25.7347
-	-delta_H 0 # Not possible to calculate enthalpy of reaction (UO2)11(CO3)6(OH)12-2
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction (UO2)11(CO3)6(OH)12-2
+#         Enthalpy of formation:        -0 kcal/mol
 
 2 UO2+2 + 2 H2O = (UO2)2(OH)2+2 + 2 H+
         -llnl_gamma 4.5
         log_k -5.6346
-	-delta_H 37.6127 kJ/mol # Calculated enthalpy of reaction (UO2)2(OH)2+2
-#	Enthalpy of formation:	-2572.06 kJ/mol
+          -delta_H 37.6127 kJ/mol # Calculated enthalpy of reaction (UO2)2(OH)2+2
+#         Enthalpy of formation:        -2572.06 kJ/mol
         -analytic 6.4509e+1 -7.6875e-4 -4.8433e+3 -2.1689e+1 -7.5593e+1
 #       -Range:  0-300
 
 3 H2O + 2 UO2+2 + HCO3- = (UO2)2CO3(OH)3- + 4 H+
         -llnl_gamma 4
         log_k -11.2229
-	-delta_H 0 # Not possible to calculate enthalpy of reaction (UO2)2CO3(OH)3-
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction (UO2)2CO3(OH)3-
+#         Enthalpy of formation:        -0 kcal/mol
 
 2 UO2+2 + H2O = (UO2)2OH+3 + H+
         -llnl_gamma 5
         log_k -2.7072
-	-delta_H 0 # Not possible to calculate enthalpy of reaction (UO2)2OH+3
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction (UO2)2OH+3
+#         Enthalpy of formation:        -0 kcal/mol
 
 6 HCO3- + 3 UO2+2 = (UO2)3(CO3)6-6 + 6 H+
         -llnl_gamma 4
         log_k -8.0601
-	-delta_H 25.5204 kJ/mol # Calculated enthalpy of reaction (UO2)3(CO3)6-6
-#	Enthalpy of formation:	-7171.08 kJ/mol
+          -delta_H 25.5204 kJ/mol # Calculated enthalpy of reaction (UO2)3(CO3)6-6
+#         Enthalpy of formation:        -7171.08 kJ/mol
         -analytic 7.4044e+2 2.7299e-1 -1.7614e+4 -3.1149e+2 -2.7507e+2
 #       -Range:  0-300
 
 4 H2O + 3 UO2+2 = (UO2)3(OH)4+2 + 4 H+
         -llnl_gamma 4.5
         log_k -11.929
-	-delta_H 0 # Not possible to calculate enthalpy of reaction (UO2)3(OH)4+2
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction (UO2)3(OH)4+2
+#         Enthalpy of formation:        -0 kcal/mol
 
 5 H2O + 3 UO2+2 = (UO2)3(OH)5+ + 5 H+
         -llnl_gamma 4
         log_k -15.5862
-	-delta_H 97.1056 kJ/mol # Calculated enthalpy of reaction (UO2)3(OH)5+
-#	Enthalpy of formation:	-4389.09 kJ/mol
+          -delta_H 97.1056 kJ/mol # Calculated enthalpy of reaction (UO2)3(OH)5+
+#         Enthalpy of formation:        -4389.09 kJ/mol
         -analytic 1.6004e+2 7.0827e-3 -1.17e+4 -5.5973e+1 -1.8261e+2
 #       -Range:  0-300
 
 4 H2O + 3 UO2+2 + HCO3- = (UO2)3(OH)5CO2+ + 4 H+
         -llnl_gamma 4
         log_k -9.6194
-	-delta_H 0 # Not possible to calculate enthalpy of reaction (UO2)3(OH)5CO2+
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction (UO2)3(OH)5CO2+
+#         Enthalpy of formation:        -0 kcal/mol
 
 7 H2O + 3 UO2+2 = (UO2)3(OH)7- + 7 H+
         -llnl_gamma 4
         log_k -31.0508
-	-delta_H 0 # Not possible to calculate enthalpy of reaction (UO2)3(OH)7-
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction (UO2)3(OH)7-
+#         Enthalpy of formation:        -0 kcal/mol
 
 3 UO2+2 + 3 H2O + HCO3- = (UO2)3O(OH)2(HCO3)+ + 4 H+
         -llnl_gamma 4
         log_k -9.7129
-	-delta_H 0 # Not possible to calculate enthalpy of reaction (UO2)3O(OH)2(HCO3)+
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction (UO2)3O(OH)2(HCO3)+
+#         Enthalpy of formation:        -0 kcal/mol
 
 7 H2O + 4 UO2+2 = (UO2)4(OH)7+ + 7 H+
         -llnl_gamma 4
         log_k -21.9508
-	-delta_H 0 # Not possible to calculate enthalpy of reaction (UO2)4(OH)7+
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction (UO2)4(OH)7+
+#         Enthalpy of formation:        -0 kcal/mol
 
 2 VO+2 + 2 H2O = (VO)2(OH)2+2 + 2 H+
         -llnl_gamma 4.5
         log_k -6.67
-	-delta_H 0 # Not possible to calculate enthalpy of reaction (VO)2(OH)2+2
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction (VO)2(OH)2+2
+#         Enthalpy of formation:        -0 kcal/mol
 
 HAcetate = Acetate- + H+
          -llnl_gamma 4.5
          log_k -4.7572
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Acetate-
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Acetate-
+#         Enthalpy of formation:        -0 kcal/mol
          -analytic -0.96597E+2 -0.34535E-1 0.19753E+4 0.38593E+2 0.3085E+2
 #        Range:  0-300
 
 2 HAcetate + Ag+ = Ag(Acetate)2- + 2 H+
         -llnl_gamma 4
         log_k -8.8716
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Ag(Acetate)2-
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Ag(Acetate)2-
+#         Enthalpy of formation:        -0 kcal/mol
         -analytic -2.8207e+2 -5.3713e-2 9.5343e+3 1.0396e+2 1.4886e+2
 #       -Range:  0-300
 
 2 HCO3- + Ag+ = Ag(CO3)2-3 + 2 H+
         -llnl_gamma 4
         log_k -18.5062
-	-delta_H 1.34306 kJ/mol # Calculated enthalpy of reaction Ag(CO3)2-3
-#	Enthalpy of formation:	-304.2 kcal/mol
+          -delta_H 1.34306 kJ/mol # Calculated enthalpy of reaction Ag(CO3)2-3
+#         Enthalpy of formation:        -304.2 kcal/mol
         -analytic -1.6671e+2 -4.5571e-2 3.719e+3 6.0341e+1 5.808e+1
 #       -Range:  0-300
 
 Ag+ + HAcetate = AgAcetate + H+
         -llnl_gamma 3
         log_k -4.0264
-	-delta_H -3.4518 kJ/mol # Calculated enthalpy of reaction AgAcetate
-#	Enthalpy of formation:	-91.65 kcal/mol
+          -delta_H -3.4518 kJ/mol # Calculated enthalpy of reaction AgAcetate
+#         Enthalpy of formation:        -91.65 kcal/mol
         -analytic 6.9069e+0 -1.9415e-3 -1.9953e+3 -2.6175e+0 2.5092e+5
 #       -Range:  0-300
 
 HCO3- + Ag+ = AgCO3- + H+
         -llnl_gamma 4
         log_k -7.6416
-	-delta_H -8.27177 kJ/mol # Calculated enthalpy of reaction AgCO3-
-#	Enthalpy of formation:	-141.6 kcal/mol
+          -delta_H -8.27177 kJ/mol # Calculated enthalpy of reaction AgCO3-
+#         Enthalpy of formation:        -141.6 kcal/mol
         -analytic 6.5598e+0 -1.6477e-4 -4.7079e+2 -5.0807e+0 -7.3484e+0
 #       -Range:  0-300
 
 Cl- + Ag+ = AgCl
         -llnl_gamma 3
         log_k 3.2971
-	-delta_H -15.1126 kJ/mol # Calculated enthalpy of reaction AgCl
-#	Enthalpy of formation:	-18.27 kcal/mol
+          -delta_H -15.1126 kJ/mol # Calculated enthalpy of reaction AgCl
+#         Enthalpy of formation:        -18.27 kcal/mol
         -analytic 1.0904e+2 3.5492e-2 -1.8455e+3 -4.4502e+1 -2.883e+1
 #       -Range:  0-300
 
 2 Cl- + Ag+ = AgCl2-
         -llnl_gamma 4
         log_k 5.2989
-	-delta_H -27.3592 kJ/mol # Calculated enthalpy of reaction AgCl2-
-#	Enthalpy of formation:	-61.13 kcal/mol
+          -delta_H -27.3592 kJ/mol # Calculated enthalpy of reaction AgCl2-
+#         Enthalpy of formation:        -61.13 kcal/mol
         -analytic 9.2164e+1 4.0261e-2 -1.6597e+2 -3.9721e+1 -2.6171e+0
 #       -Range:  0-300
 
 3 Cl- + Ag+ = AgCl3-2
         -llnl_gamma 4
         log_k 5.131
-	-delta_H -47.7645 kJ/mol # Calculated enthalpy of reaction AgCl3-2
-#	Enthalpy of formation:	-105.94 kcal/mol
+          -delta_H -47.7645 kJ/mol # Calculated enthalpy of reaction AgCl3-2
+#         Enthalpy of formation:        -105.94 kcal/mol
         -analytic 4.3732e+0 2.9568e-2 3.9818e+3 -8.6428e+0 6.2131e+1
 #       -Range:  0-300
 
 4 Cl- + Ag+ = AgCl4-3
         -llnl_gamma 4
         log_k 3.805
-	-delta_H -32.4804 kJ/mol # Calculated enthalpy of reaction AgCl4-3
-#	Enthalpy of formation:	-142.22 kcal/mol
+          -delta_H -32.4804 kJ/mol # Calculated enthalpy of reaction AgCl4-3
+#         Enthalpy of formation:        -142.22 kcal/mol
         -analytic -1.6176e+1 2.9523e-2 0e+0 0e+0 9.9602e+5
 #       -Range:  0-300
 
 F- + Ag+ = AgF
         -llnl_gamma 3
         log_k -0.1668
-	-delta_H -9.298 kJ/mol # Calculated enthalpy of reaction AgF
-#	Enthalpy of formation:	-238.895 kJ/mol
+          -delta_H -9.298 kJ/mol # Calculated enthalpy of reaction AgF
+#         Enthalpy of formation:        -238.895 kJ/mol
         -analytic -6.6024e+1 -2.235e-2 1.9514e+3 2.6663e+1 3.316e+1
 #       -Range:  0-200
 
 NO3- + Ag+ = AgNO3
         -llnl_gamma 3
         log_k -0.1979
-	-delta_H 4.45178 kJ/mol # Calculated enthalpy of reaction AgNO3
-#	Enthalpy of formation:	-23.09 kcal/mol
+          -delta_H 4.45178 kJ/mol # Calculated enthalpy of reaction AgNO3
+#         Enthalpy of formation:        -23.09 kcal/mol
         -analytic 7.3866e+1 2.605e-2 -1.5923e+3 -3.0904e+1 -2.4868e+1
 #       -Range:  0-300
 
 2 HAcetate + Al+3 = Al(Acetate)2+ + 2 H+
         -llnl_gamma 4
         log_k -5.595
-	-delta_H -46.8566 kJ/mol # Calculated enthalpy of reaction Al(Acetate)2+
-#	Enthalpy of formation:	-372.08 kcal/mol
+          -delta_H -46.8566 kJ/mol # Calculated enthalpy of reaction Al(Acetate)2+
+#         Enthalpy of formation:        -372.08 kcal/mol
         -analytic -4.2528e+1 2.1431e-3 3.1658e+2 1.1585e+1 5.8604e+5
 #       -Range:  0-300
 
 2 H2O + Al+3 = Al(OH)2+ + 2 H+
         -llnl_gamma 4
         log_k -10.5945
-	-delta_H 98.2822 kJ/mol # Calculated enthalpy of reaction Al(OH)2+
-#	Enthalpy of formation:	-241.825 kcal/mol
+          -delta_H 98.2822 kJ/mol # Calculated enthalpy of reaction Al(OH)2+
+#         Enthalpy of formation:        -241.825 kcal/mol
         -analytic 4.4036e+1 2.0168e-2 -5.5455e+3 -1.6987e+1 -8.6545e+1
 #       -Range:  0-300
 
 2 SO4-2 + Al+3 = Al(SO4)2-
         -llnl_gamma 4
         log_k 4.9
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Al(SO4)2-
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Al(SO4)2-
+#         Enthalpy of formation:        -0 kcal/mol
 
 28 H2O + 13 Al+3 = Al13O4(OH)24+7 + 32 H+
         -llnl_gamma 6
         log_k -98.73
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Al13O4(OH)24+7
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Al13O4(OH)24+7
+#         Enthalpy of formation:        -0 kcal/mol
 
 2 H2O + 2 Al+3 = Al2(OH)2+4 + 2 H+
         -llnl_gamma 5.5
         log_k -7.6902
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Al2(OH)2+4
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Al2(OH)2+4
+#         Enthalpy of formation:        -0 kcal/mol
 
 4 H2O + 3 Al+3 = Al3(OH)4+5 + 4 H+
         -llnl_gamma 6
         log_k -13.8803
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Al3(OH)4+5
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Al3(OH)4+5
+#         Enthalpy of formation:        -0 kcal/mol
 
 Al+3 + HAcetate = AlAcetate+2 + H+
         -llnl_gamma 4.5
         log_k -2.6923
-	-delta_H -18.1962 kJ/mol # Calculated enthalpy of reaction AlAcetate+2
-#	Enthalpy of formation:	-249.13 kcal/mol
+          -delta_H -18.1962 kJ/mol # Calculated enthalpy of reaction AlAcetate+2
+#         Enthalpy of formation:        -249.13 kcal/mol
         -analytic -1.9847e+1 2.0058e-3 -2.3653e+2 5.5454e+0 3.2362e+5
 #       -Range:  0-300
 
 F- + Al+3 = AlF+2
         -llnl_gamma 4.5
         log_k 7
-	-delta_H 0 # Not possible to calculate enthalpy of reaction AlF+2
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction AlF+2
+#         Enthalpy of formation:        -0 kcal/mol
 
 2 F- + Al+3 = AlF2+
         -llnl_gamma 4
         log_k 12.6
-	-delta_H 0 # Not possible to calculate enthalpy of reaction AlF2+
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction AlF2+
+#         Enthalpy of formation:        -0 kcal/mol
 
 3 F- + Al+3 = AlF3
         -llnl_gamma 3
         log_k 16.7
-	-delta_H 0 # Not possible to calculate enthalpy of reaction AlF3
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction AlF3
+#         Enthalpy of formation:        -0 kcal/mol
 
 4 F- + Al+3 = AlF4-
         -llnl_gamma 4
         log_k 19.1
-	-delta_H 0 # Not possible to calculate enthalpy of reaction AlF4-
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction AlF4-
+#         Enthalpy of formation:        -0 kcal/mol
 
 HPO4-2 + H+ + Al+3 = AlH2PO4+2
         -llnl_gamma 4.5
         log_k 3.1
-	-delta_H 0 # Not possible to calculate enthalpy of reaction AlH2PO4+2
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction AlH2PO4+2
+#         Enthalpy of formation:        -0 kcal/mol
 
 HPO4-2 + Al+3 = AlHPO4+
         -llnl_gamma 4
         log_k 7.4
-	-delta_H 0 # Not possible to calculate enthalpy of reaction AlHPO4+
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction AlHPO4+
+#         Enthalpy of formation:        -0 kcal/mol
 
 2 H2O + Al+3 = AlO2- + 4 H+
         -llnl_gamma 4
         log_k -22.8833
-	-delta_H 180.899 kJ/mol # Calculated enthalpy of reaction AlO2-
-#	Enthalpy of formation:	-222.079 kcal/mol
+          -delta_H 180.899 kJ/mol # Calculated enthalpy of reaction AlO2-
+#         Enthalpy of formation:        -222.079 kcal/mol
         -analytic 1.0803e+1 -3.4379e-3 -9.7391e+3 0e+0 0e+0
 #       -Range:  0-300
 
 H2O + Al+3 = AlOH+2 + H+
         -llnl_gamma 4.5
         log_k -4.9571
-	-delta_H 49.798 kJ/mol # Calculated enthalpy of reaction AlOH+2
-#	Enthalpy of formation:	-185.096 kcal/mol
+          -delta_H 49.798 kJ/mol # Calculated enthalpy of reaction AlOH+2
+#         Enthalpy of formation:        -185.096 kcal/mol
         -analytic -2.6224e-1 8.8816e-3 -1.8686e+3 -4.3195e-1 -2.9158e+1
 #       -Range:  0-300
 
 SO4-2 + Al+3 = AlSO4+
         -llnl_gamma 4
         log_k 3.01
-	-delta_H 0 # Not possible to calculate enthalpy of reaction AlSO4+
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction AlSO4+
+#         Enthalpy of formation:        -0 kcal/mol
 
 2 HCO3- + Am+3 = Am(CO3)2- + 2 H+
         -llnl_gamma 4
         log_k -8.3868
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Am(CO3)2-
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Am(CO3)2-
+#         Enthalpy of formation:        -0 kcal/mol
 
 3 HCO3- + Am+3 = Am(CO3)3-3 + 3 H+
         -llnl_gamma 4
         log_k -15.8302
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Am(CO3)3-3
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Am(CO3)3-3
+#         Enthalpy of formation:        -0 kcal/mol
 
 5 HCO3- + Am+4 = Am(CO3)5-6 + 5 H+
         -llnl_gamma 4
         log_k -12.409
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Am(CO3)5-6
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Am(CO3)5-6
+#         Enthalpy of formation:        -0 kcal/mol
 
 2 H2O + Am+3 = Am(OH)2+ + 2 H+
         -llnl_gamma 4
         log_k -14.1145
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Am(OH)2+
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Am(OH)2+
+#         Enthalpy of formation:        -0 kcal/mol
 
 3 H2O + Am+3 = Am(OH)3 + 3 H+
         -llnl_gamma 3
         log_k -25.7218
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Am(OH)3
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Am(OH)3
+#         Enthalpy of formation:        -0 kcal/mol
 
 2 SO4-2 + Am+3 = Am(SO4)2-
         -llnl_gamma 4
         log_k 5.2407
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Am(SO4)2-
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Am(SO4)2-
+#         Enthalpy of formation:        -0 kcal/mol
 
 HCO3- + Am+3 = AmCO3+ + H+
         -llnl_gamma 4
         log_k -2.5434
-	-delta_H 0 # Not possible to calculate enthalpy of reaction AmCO3+
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction AmCO3+
+#         Enthalpy of formation:        -0 kcal/mol
 
 Cl- + Am+3 = AmCl+2
         -llnl_gamma 4.5
         log_k 1.0374
-	-delta_H 0 # Not possible to calculate enthalpy of reaction AmCl+2
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction AmCl+2
+#         Enthalpy of formation:        -0 kcal/mol
 
 F- + Am+3 = AmF+2
         -llnl_gamma 4.5
         log_k 3.3601
-	-delta_H 0 # Not possible to calculate enthalpy of reaction AmF+2
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction AmF+2
+#         Enthalpy of formation:        -0 kcal/mol
 
 2 F- + Am+3 = AmF2+
         -llnl_gamma 4
         log_k 5.7204
-	-delta_H 0 # Not possible to calculate enthalpy of reaction AmF2+
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction AmF2+
+#         Enthalpy of formation:        -0 kcal/mol
 
 HPO4-2 + H+ + Am+3 = AmH2PO4+2
         -llnl_gamma 4.5
         log_k 11.4119
-	-delta_H 0 # Not possible to calculate enthalpy of reaction AmH2PO4+2
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction AmH2PO4+2
+#         Enthalpy of formation:        -0 kcal/mol
 
 N3- + Am+3 = AmN3+2
         -llnl_gamma 4.5
         log_k 1.6699
-	-delta_H 0 # Not possible to calculate enthalpy of reaction AmN3+2
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction AmN3+2
+#         Enthalpy of formation:        -0 kcal/mol
 
 NO3- + Am+3 = AmNO3+2
         -llnl_gamma 4.5
         log_k 1.3104
-	-delta_H 0 # Not possible to calculate enthalpy of reaction AmNO3+2
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction AmNO3+2
+#         Enthalpy of formation:        -0 kcal/mol
 
 H2O + Am+3 = AmOH+2 + H+
         -llnl_gamma 4.5
         log_k -6.4072
-	-delta_H 0 # Not possible to calculate enthalpy of reaction AmOH+2
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction AmOH+2
+#         Enthalpy of formation:        -0 kcal/mol
 
 SO4-2 + Am+3 = AmSO4+
         -llnl_gamma 4
         log_k 3.7703
-	-delta_H 0 # Not possible to calculate enthalpy of reaction AmSO4+
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction AmSO4+
+#         Enthalpy of formation:        -0 kcal/mol
 
 H2AsO3- + H+ = As(OH)3
         -llnl_gamma 3
         log_k 9.2048
-	-delta_H -27.4054 kJ/mol # Calculated enthalpy of reaction As(OH)3
-#	Enthalpy of formation:	-742.2 kJ/mol
+          -delta_H -27.4054 kJ/mol # Calculated enthalpy of reaction As(OH)3
+#         Enthalpy of formation:        -742.2 kJ/mol
         -analytic 1.302e+2 4.7513e-2 -1.1999e+3 -5.2993e+1 -2.0422e+1
 #       -Range:  0-200
 
 H2AsO3- = AsO2- + H2O
         -llnl_gamma 4
         log_k 0.0111
-	-delta_H 0 # Not possible to calculate enthalpy of reaction AsO2-
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction AsO2-
+#         Enthalpy of formation:        -0 kcal/mol
         -analytic -2.1509e+1 -1.768e-2 -1.9261e+1 1.0841e+1 -2.9404e-1
 #       -Range:  0-300
 
 H2AsO3- = AsO2OH-2 + H+
         -llnl_gamma 4
         log_k -11.0171
-	-delta_H 25.514 kJ/mol # Calculated enthalpy of reaction AsO2OH-2
-#	Enthalpy of formation:	-164.742 kcal/mol
+          -delta_H 25.514 kJ/mol # Calculated enthalpy of reaction AsO2OH-2
+#         Enthalpy of formation:        -164.742 kcal/mol
         -analytic 1.4309e+2 1.862e-2 -6.8596e+3 -5.5222e+1 -1.0708e+2
 #       -Range:  0-300
 
 H2AsO4- + F- = AsO3F-2 + H2O
         -llnl_gamma 4
         log_k 40.2451
-	-delta_H 0 # Not possible to calculate enthalpy of reaction AsO3F-2
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction AsO3F-2
+#         Enthalpy of formation:        -0 kcal/mol
 
 H2AsO4- = AsO4-3 + 2 H+
         -llnl_gamma 4
         log_k -18.3604
-	-delta_H 21.4198 kJ/mol # Calculated enthalpy of reaction AsO4-3
-#	Enthalpy of formation:	-888.14 kJ/mol
+          -delta_H 21.4198 kJ/mol # Calculated enthalpy of reaction AsO4-3
+#         Enthalpy of formation:        -888.14 kJ/mol
         -analytic -2.4979e+1 -1.2761e-2 2.8369e+3 3.4878e+0 -6.8736e+5
 #       -Range:  0-300
 
 2 HAcetate + Au+ = Au(Acetate)2- + 2 H+
         -llnl_gamma 4
         log_k -9.0013
-	-delta_H -8.91192 kJ/mol # Calculated enthalpy of reaction Au(Acetate)2-
-#	Enthalpy of formation:	-186.75 kcal/mol
+          -delta_H -8.91192 kJ/mol # Calculated enthalpy of reaction Au(Acetate)2-
+#         Enthalpy of formation:        -186.75 kcal/mol
         -analytic -2.2338e+2 -4.6312e-2 7.0942e+3 8.2606e+1 1.1076e+2
 #       -Range:  0-300
 
 Au+ + HAcetate = AuAcetate + H+
         -llnl_gamma 3
         log_k -4.3174
-	-delta_H 0.87864 kJ/mol # Calculated enthalpy of reaction AuAcetate
-#	Enthalpy of formation:	-68.31 kcal/mol
+          -delta_H 0.87864 kJ/mol # Calculated enthalpy of reaction AuAcetate
+#         Enthalpy of formation:        -68.31 kcal/mol
         -analytic -1.1812e+0 -4.112e-3 -1.4752e+3 4.5665e-1 1.7019e+5
 #       -Range:  0-300
 
 2 B(OH)3 = B2O(OH)5- + H+
         -llnl_gamma 4
         log_k -18.6851
-	-delta_H 0 # Not possible to calculate enthalpy of reaction B2O(OH)5-
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction B2O(OH)5-
+#         Enthalpy of formation:        -0 kcal/mol
 
 2 F- + H+ + B(OH)3 = BF2(OH)2- + H2O
         -llnl_gamma 4
         log_k 6.6174
-	-delta_H 0 # Not possible to calculate enthalpy of reaction BF2(OH)2-
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction BF2(OH)2-
+#         Enthalpy of formation:        -0 kcal/mol
 
 3 F- + 2 H+ + B(OH)3 = BF3OH- + 2 H2O
         -llnl_gamma 4
         log_k 13.1908
-	-delta_H -178.577 kJ/mol # Calculated enthalpy of reaction BF3OH-
-#	Enthalpy of formation:	-403.317 kcal/mol
+          -delta_H -178.577 kJ/mol # Calculated enthalpy of reaction BF3OH-
+#         Enthalpy of formation:        -403.317 kcal/mol
         -analytic 3.3411e+2 -3.7303e-2 -8.6507e+3 -1.1345e+2 -1.3508e+2
 #       -Range:  0-300
 
 4 F- + 3 H+ + B(OH)3 = BF4- + 3 H2O
         -llnl_gamma 4
         log_k 18.0049
-	-delta_H -16.4473 kJ/mol # Calculated enthalpy of reaction BF4-
-#	Enthalpy of formation:	-376.4 kcal/mol
+          -delta_H -16.4473 kJ/mol # Calculated enthalpy of reaction BF4-
+#         Enthalpy of formation:        -376.4 kcal/mol
         -analytic 2.5491e+2 1.0443e-1 -3.3332e+3 -1.0378e+2 -5.2087e+1
 #       -Range:  0-300
 
 B(OH)3 = BO2- + H+ + H2O
         -llnl_gamma 4
         log_k -9.2449
-	-delta_H 16.3302 kJ/mol # Calculated enthalpy of reaction BO2-
-#	Enthalpy of formation:	-184.6 kcal/mol
+          -delta_H 16.3302 kJ/mol # Calculated enthalpy of reaction BO2-
+#         Enthalpy of formation:        -184.6 kcal/mol
         -analytic -1.05e+2 -3.3447e-2 1.4706e+3 4.0724e+1 2.2978e+1
 #       -Range:  0-300
 
 2 HAcetate + Ba+2 = Ba(Acetate)2 + 2 H+
         -llnl_gamma 3
         log_k -8.0118
-	-delta_H 11.255 kJ/mol # Calculated enthalpy of reaction Ba(Acetate)2
-#	Enthalpy of formation:	-358.01 kcal/mol
+          -delta_H 11.255 kJ/mol # Calculated enthalpy of reaction Ba(Acetate)2
+#         Enthalpy of formation:        -358.01 kcal/mol
         -analytic -1.4566e+1 3.1394e-4 -3.9564e+3 5.1906e+0 6.1407e+5
 #       -Range:  0-300
 
 O_phthalate-2 + Ba+2 = Ba(O_phthalate)
         -llnl_gamma 3
         log_k 2.33
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Ba(O_phthalate)
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Ba(O_phthalate)
+#         Enthalpy of formation:        -0 kcal/mol
 
 H2O + Ba+2 + B(OH)3 = BaB(OH)4+ + H+
         -llnl_gamma 4
         log_k -7.8012
-	-delta_H 0 # Not possible to calculate enthalpy of reaction BaB(OH)4+
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction BaB(OH)4+
+#         Enthalpy of formation:        -0 kcal/mol
 
 Ba+2 + HAcetate = BaAcetate+ + H+
         -llnl_gamma 4
         log_k -3.7677
-	-delta_H 7.322 kJ/mol # Calculated enthalpy of reaction BaAcetate+
-#	Enthalpy of formation:	-242.85 kcal/mol
+          -delta_H 7.322 kJ/mol # Calculated enthalpy of reaction BaAcetate+
+#         Enthalpy of formation:        -242.85 kcal/mol
         -analytic -1.5623e+1 2.9282e-3 -3.9534e+2 4.3959e+0 1.2829e+5
 #       -Range:  0-300
 
 HCO3- + Ba+2 = BaCO3 + H+
         -llnl_gamma 3
         log_k -7.6834
-	-delta_H 31.5808 kJ/mol # Calculated enthalpy of reaction BaCO3
-#	Enthalpy of formation:	-285.85 kcal/mol
+          -delta_H 31.5808 kJ/mol # Calculated enthalpy of reaction BaCO3
+#         Enthalpy of formation:        -285.85 kcal/mol
         -analytic 2.1878e+2 5.2368e-2 -8.2472e+3 -8.6644e+1 -1.2875e+2
 #       -Range:  0-300
 
 Cl- + Ba+2 = BaCl+
         -llnl_gamma 4
         log_k -0.4977
-	-delta_H 11.142 kJ/mol # Calculated enthalpy of reaction BaCl+
-#	Enthalpy of formation:	-165.77 kcal/mol
+          -delta_H 11.142 kJ/mol # Calculated enthalpy of reaction BaCl+
+#         Enthalpy of formation:        -165.77 kcal/mol
         -analytic 1.1016e+2 4.2325e-2 -2.8039e+3 -4.601e+1 -4.3785e+1
 #       -Range:  0-300
 
 F- + Ba+2 = BaF+
         -llnl_gamma 4
         log_k -0.1833
-	-delta_H 8.95376 kJ/mol # Calculated enthalpy of reaction BaF+
-#	Enthalpy of formation:	-206.51 kcal/mol
+          -delta_H 8.95376 kJ/mol # Calculated enthalpy of reaction BaF+
+#         Enthalpy of formation:        -206.51 kcal/mol
         -analytic 1.0349e+2 4.0336e-2 -2.5195e+3 -4.3334e+1 -3.9346e+1
 #       -Range:  0-300
 
 NO3- + Ba+2 = BaNO3+
         -llnl_gamma 4
         log_k 0.9
-	-delta_H 0 # Not possible to calculate enthalpy of reaction BaNO3+
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction BaNO3+
+#         Enthalpy of formation:        -0 kcal/mol
 
 H2O + Ba+2 = BaOH+ + H+
         -llnl_gamma 4
         log_k -13.47
-	-delta_H 0 # Not possible to calculate enthalpy of reaction BaOH+
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction BaOH+
+#         Enthalpy of formation:        -0 kcal/mol
 
 2 HAcetate + Be+2 = Be(Acetate)2 + 2 H+
         -llnl_gamma 3
         log_k -6.8023
-	-delta_H -52.4255 kJ/mol # Calculated enthalpy of reaction Be(Acetate)2
-#	Enthalpy of formation:	-336.23 kcal/mol
+          -delta_H -52.4255 kJ/mol # Calculated enthalpy of reaction Be(Acetate)2
+#         Enthalpy of formation:        -336.23 kcal/mol
         -analytic -3.5242e+1 5.1285e-3 -4.8914e+2 8.2862e+0 7.1774e+5
 #       -Range:  0-300
 
 Be+2 + HAcetate = BeAcetate+ + H+
         -llnl_gamma 4
         log_k -3.1079
-	-delta_H -22.761 kJ/mol # Calculated enthalpy of reaction BeAcetate+
-#	Enthalpy of formation:	-213.04 kcal/mol
+          -delta_H -22.761 kJ/mol # Calculated enthalpy of reaction BeAcetate+
+#         Enthalpy of formation:        -213.04 kcal/mol
         -analytic -1.9418e+1 5.2172e-4 -8.5071e+1 5.2755e+0 3.0215e+5
 #       -Range:  0-300
 
 2 H2O + Be+2 = BeO2-2 + 4 H+
         -llnl_gamma 4
         log_k -32.161
-	-delta_H 163.737 kJ/mol # Calculated enthalpy of reaction BeO2-2
-#	Enthalpy of formation:	-189 kcal/mol
+          -delta_H 163.737 kJ/mol # Calculated enthalpy of reaction BeO2-2
+#         Enthalpy of formation:        -189 kcal/mol
         -analytic 7.086e+0 -3.8474e-2 -1.14e+4 4.2138e+0 -1.7789e+2
 #       -Range:  0-300
 
 2 H+ + 2 Br- + 0.5 O2 = Br2 + H2O
         -llnl_gamma 3
         log_k 5.6834
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Br2
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Br2
+#         Enthalpy of formation:        -0 kcal/mol
 
 HCO3- + H+ = CO2 + H2O
         -CO2_llnl_gamma
         log_k 6.3447
-	-delta_H -9.7027 kJ/mol # Calculated enthalpy of reaction CO2
-#	Enthalpy of formation:	-98.9 kcal/mol
+          -delta_H -9.7027 kJ/mol # Calculated enthalpy of reaction CO2
+#         Enthalpy of formation:        -98.9 kcal/mol
         -analytic -1.0534e+1 2.1746e-2 2.5216e+3 7.9125e-1 3.9351e+1
 #       -Range:  0-300
 
 HCO3- = CO3-2 + H+
         -llnl_gamma 4.5
         log_k -10.3288
-	-delta_H 14.6984 kJ/mol # Calculated enthalpy of reaction CO3-2
-#	Enthalpy of formation:	-161.385 kcal/mol
+          -delta_H 14.6984 kJ/mol # Calculated enthalpy of reaction CO3-2
+#         Enthalpy of formation:        -161.385 kcal/mol
         -analytic -6.9958e+1 -3.3526e-2 -7.0846e+1 2.8224e+1 -1.0849e+0
 #       -Range:  0-300
 
 2 HAcetate + Ca+2 = Ca(Acetate)2 + 2 H+
         -llnl_gamma 3
         log_k -7.3814
-	-delta_H -2.7196 kJ/mol # Calculated enthalpy of reaction Ca(Acetate)2
-#	Enthalpy of formation:	-362.65 kcal/mol
+          -delta_H -2.7196 kJ/mol # Calculated enthalpy of reaction Ca(Acetate)2
+#         Enthalpy of formation:        -362.65 kcal/mol
         -analytic -1.032e+1 4.0012e-3 -3.6281e+3 2.4421e+0 7.0175e+5
 #       -Range:  0-300
 
 O_phthalate-2 + Ca+2 = Ca(O_phthalate)
         -llnl_gamma 3
         log_k 2.42
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Ca(O_phthalate)
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Ca(O_phthalate)
+#         Enthalpy of formation:        -0 kcal/mol
 
 H2O + Ca+2 + B(OH)3 = CaB(OH)4+ + H+
         -llnl_gamma 4
         log_k -7.4222
-	-delta_H 0 # Not possible to calculate enthalpy of reaction CaB(OH)4+
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction CaB(OH)4+
+#         Enthalpy of formation:        -0 kcal/mol
 
 Ca+2 + HAcetate = CaAcetate+ + H+
         -llnl_gamma 4
         log_k -3.8263
-	-delta_H 1.17152 kJ/mol # Calculated enthalpy of reaction CaAcetate+
-#	Enthalpy of formation:	-245.62 kcal/mol
+          -delta_H 1.17152 kJ/mol # Calculated enthalpy of reaction CaAcetate+
+#         Enthalpy of formation:        -245.62 kcal/mol
         -analytic -8.8826e+0 3.1672e-3 -1.0764e+3 2.0526e+0 2.3599e+5
 #       -Range:  0-300
 
 HCO3- + Ca+2 = CaCO3 + H+
         -llnl_gamma 3
         log_k -7.0017
-	-delta_H 30.5767 kJ/mol # Calculated enthalpy of reaction CaCO3
-#	Enthalpy of formation:	-287.39 kcal/mol
+          -delta_H 30.5767 kJ/mol # Calculated enthalpy of reaction CaCO3
+#         Enthalpy of formation:        -287.39 kcal/mol
         -analytic 2.3045e+2 5.535e-2 -8.5056e+3 -9.1096e+1 -1.3279e+2
 #       -Range:  0-300
 
 Cl- + Ca+2 = CaCl+
         -llnl_gamma 4
         log_k -0.6956
-	-delta_H 2.02087 kJ/mol # Calculated enthalpy of reaction CaCl+
-#	Enthalpy of formation:	-169.25 kcal/mol
+          -delta_H 2.02087 kJ/mol # Calculated enthalpy of reaction CaCl+
+#         Enthalpy of formation:        -169.25 kcal/mol
         -analytic 8.1498e+1 3.8387e-2 -1.3763e+3 -3.5968e+1 -2.1501e+1
 #       -Range:  0-300
 
 2 Cl- + Ca+2 = CaCl2
         -llnl_gamma 3
         log_k -0.6436
-	-delta_H -5.8325 kJ/mol # Calculated enthalpy of reaction CaCl2
-#	Enthalpy of formation:	-211.06 kcal/mol
+          -delta_H -5.8325 kJ/mol # Calculated enthalpy of reaction CaCl2
+#         Enthalpy of formation:        -211.06 kcal/mol
         -analytic 1.8178e+2 7.691e-2 -3.1088e+3 -7.876e+1 -4.8563e+1
 #       -Range:  0-300
 
 F- + Ca+2 = CaF+
         -llnl_gamma 4
         log_k 0.6817
-	-delta_H 5.6484 kJ/mol # Calculated enthalpy of reaction CaF+
-#	Enthalpy of formation:	-208.6 kcal/mol
+          -delta_H 5.6484 kJ/mol # Calculated enthalpy of reaction CaF+
+#         Enthalpy of formation:        -208.6 kcal/mol
         -analytic 7.8058e+1 3.8276e-2 -1.3289e+3 -3.4071e+1 -2.0759e+1
 #       -Range:  0-300
 
 HPO4-2 + H+ + Ca+2 = CaH2PO4+
         -llnl_gamma 4
         log_k 1.4
-	-delta_H 0 # Not possible to calculate enthalpy of reaction CaH2PO4+
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction CaH2PO4+
+#         Enthalpy of formation:        -0 kcal/mol
 
 HCO3- + Ca+2 = CaHCO3+
         -llnl_gamma 4
         log_k 1.0467
-	-delta_H 1.45603 kJ/mol # Calculated enthalpy of reaction CaHCO3+
-#	Enthalpy of formation:	-294.35 kcal/mol
+          -delta_H 1.45603 kJ/mol # Calculated enthalpy of reaction CaHCO3+
+#         Enthalpy of formation:        -294.35 kcal/mol
         -analytic 5.5985e+1 3.4639e-2 -3.6972e+2 -2.5864e+1 -5.7859e+0
 #       -Range:  0-300
 
 HPO4-2 + Ca+2 = CaHPO4
         -llnl_gamma 3
         log_k 2.74
-	-delta_H 0 # Not possible to calculate enthalpy of reaction CaHPO4
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction CaHPO4
+#         Enthalpy of formation:        -0 kcal/mol
 
 NO3- + Ca+2 = CaNO3+
         -llnl_gamma 4
         log_k 0.7
-	-delta_H 0 # Not possible to calculate enthalpy of reaction CaNO3+
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction CaNO3+
+#         Enthalpy of formation:        -0 kcal/mol
 
 H2O + Ca+2 = CaOH+ + H+
         -llnl_gamma 4
         log_k -12.85
-	-delta_H 0 # Not possible to calculate enthalpy of reaction CaOH+
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction CaOH+
+#         Enthalpy of formation:        -0 kcal/mol
 
 2 HPO4-2 + Ca+2 = CaP2O7-2 + H2O
         -llnl_gamma 4
         log_k 3.0537
-	-delta_H 0 # Not possible to calculate enthalpy of reaction CaP2O7-2
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction CaP2O7-2
+#         Enthalpy of formation:        -0 kcal/mol
 
 HPO4-2 + Ca+2 = CaPO4- + H+
         -llnl_gamma 4
         log_k -5.8618
-	-delta_H 0 # Not possible to calculate enthalpy of reaction CaPO4-
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction CaPO4-
+#         Enthalpy of formation:        -0 kcal/mol
 
 SO4-2 + Ca+2 = CaSO4
         -llnl_gamma 3
         log_k 2.1111
-	-delta_H 5.4392 kJ/mol # Calculated enthalpy of reaction CaSO4
-#	Enthalpy of formation:	-345.9 kcal/mol
+          -delta_H 5.4392 kJ/mol # Calculated enthalpy of reaction CaSO4
+#         Enthalpy of formation:        -345.9 kcal/mol
         -analytic 2.8618e+2 8.4084e-2 -7.688e+3 -1.1449e+2 -1.2005e+2
 #       -Range:  0-300
 
 2 HAcetate + Cd+2 = Cd(Acetate)2 + 2 H+
         -llnl_gamma 3
         log_k -6.3625
-	-delta_H -17.4891 kJ/mol # Calculated enthalpy of reaction Cd(Acetate)2
-#	Enthalpy of formation:	-254.52 kcal/mol
+          -delta_H -17.4891 kJ/mol # Calculated enthalpy of reaction Cd(Acetate)2
+#         Enthalpy of formation:        -254.52 kcal/mol
         -analytic -1.9344e+1 2.5894e-3 -3.2847e+3 5.8489e+0 7.8041e+5
 #       -Range:  0-300
 
 3 HAcetate + Cd+2 = Cd(Acetate)3- + 3 H+
         -llnl_gamma 4
         log_k -10.8558
-	-delta_H -40.0409 kJ/mol # Calculated enthalpy of reaction Cd(Acetate)3-
-#	Enthalpy of formation:	-376.01 kcal/mol
+          -delta_H -40.0409 kJ/mol # Calculated enthalpy of reaction Cd(Acetate)3-
+#         Enthalpy of formation:        -376.01 kcal/mol
         -analytic 4.829e+1 -3.4317e-3 -1.5122e+4 -1.3203e+1 2.2479e+6
 #       -Range:  0-300
 
 4 HAcetate + Cd+2 = Cd(Acetate)4-2 + 4 H+
         -llnl_gamma 4
         log_k -16.9163
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Cd(Acetate)4-2
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Cd(Acetate)4-2
+#         Enthalpy of formation:        -0 kcal/mol
 
  2 Cyanide- + Cd+2 = Cd(Cyanide)2
          -llnl_gamma 3
          log_k 10.3551
- 	-delta_H 0 # Not possible to calculate enthalpy of reaction Cd(Cyanide)2
- #	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Cd(Cyanide)2
+ #        Enthalpy of formation:        -0 kcal/mol
 
  3 Cyanide- + Cd+2 = Cd(Cyanide)3-
          -llnl_gamma 4
          log_k 14.8191
- 	-delta_H 0 # Not possible to calculate enthalpy of reaction Cd(Cyanide)3-
- #	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Cd(Cyanide)3-
+ #        Enthalpy of formation:        -0 kcal/mol
 
  4 Cyanide- + Cd+2 = Cd(Cyanide)4-2
          -llnl_gamma 4
          log_k 18.267
- 	-delta_H 0 # Not possible to calculate enthalpy of reaction Cd(Cyanide)4-2
- #	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Cd(Cyanide)4-2
+ #        Enthalpy of formation:        -0 kcal/mol
 
 
 2 HCO3- + Cd+2 = Cd(CO3)2-2 + 2 H+
         -llnl_gamma 4
         log_k -14.2576
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Cd(CO3)2-2
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Cd(CO3)2-2
+#         Enthalpy of formation:        -0 kcal/mol
 
 2 N3- + Cd+2 = Cd(N3)2
         -llnl_gamma 0
         log_k 2.4606
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Cd(N3)2
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Cd(N3)2
+#         Enthalpy of formation:        -0 kcal/mol
 
 3 N3- + Cd+2 = Cd(N3)3-
         -llnl_gamma 4
         log_k 3.1263
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Cd(N3)3-
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Cd(N3)3-
+#         Enthalpy of formation:        -0 kcal/mol
 
 4 N3- + Cd+2 = Cd(N3)4-2
         -llnl_gamma 4
         log_k 3.4942
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Cd(N3)4-2
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Cd(N3)4-2
+#         Enthalpy of formation:        -0 kcal/mol
 
 NH3 + Cd+2 = Cd(NH3)+2
         -llnl_gamma 4.5
         log_k 2.5295
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Cd(NH3)+2
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Cd(NH3)+2
+#         Enthalpy of formation:        -0 kcal/mol
 
 2 NH3 + Cd+2 = Cd(NH3)2+2
         -llnl_gamma 4.5
         log_k 4.876
-	-delta_H -27.6533 kJ/mol # Calculated enthalpy of reaction Cd(NH3)2+2
-#	Enthalpy of formation:	-266.225 kJ/mol
+          -delta_H -27.6533 kJ/mol # Calculated enthalpy of reaction Cd(NH3)2+2
+#         Enthalpy of formation:        -266.225 kJ/mol
         -analytic 1.0738e+2 1.6071e-3 -3.2536e+3 -3.7202e+1 -5.0801e+1
 #       -Range:  0-300
 
 4 NH3 + Cd+2 = Cd(NH3)4+2
         -llnl_gamma 4.5
         log_k 7.2914
-	-delta_H -49.0684 kJ/mol # Calculated enthalpy of reaction Cd(NH3)4+2
-#	Enthalpy of formation:	-450.314 kJ/mol
+          -delta_H -49.0684 kJ/mol # Calculated enthalpy of reaction Cd(NH3)4+2
+#         Enthalpy of formation:        -450.314 kJ/mol
         -analytic 1.567e+2 -9.4949e-3 -5.0986e+3 -5.2316e+1 -7.9603e+1
 #       -Range:  0-300
 
 2 H2O + Cd+2 = Cd(OH)2 + 2 H+
         -llnl_gamma 3
         log_k -20.3402
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Cd(OH)2
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Cd(OH)2
+#         Enthalpy of formation:        -0 kcal/mol
 
 3 H2O + Cd+2 = Cd(OH)3- + 3 H+
         -llnl_gamma 4
         log_k -33.2852
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Cd(OH)3-
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Cd(OH)3-
+#         Enthalpy of formation:        -0 kcal/mol
 
 4 H2O + Cd+2 = Cd(OH)4-2 + 4 H+
         -llnl_gamma 4
         log_k -47.3303
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Cd(OH)4-2
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Cd(OH)4-2
+#         Enthalpy of formation:        -0 kcal/mol
 
 H2O + Cl- + Cd+2 = Cd(OH)Cl + H+
         -llnl_gamma 3
         log_k -7.4328
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Cd(OH)Cl
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Cd(OH)Cl
+#         Enthalpy of formation:        -0 kcal/mol
 
 2 Thiocyanate- + Cd+2 = Cd(Thiocyanate)2
         -llnl_gamma 3
         log_k 1.8649
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Cd(Thiocyanate)2
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Cd(Thiocyanate)2
+#         Enthalpy of formation:        -0 kcal/mol
 
 3 Thiocyanate- + Cd+2 = Cd(Thiocyanate)3-
         -llnl_gamma 4
         log_k 1.9
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Cd(Thiocyanate)3-
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Cd(Thiocyanate)3-
+#         Enthalpy of formation:        -0 kcal/mol
 
 2 Cd+2 + H2O = Cd2OH+3 + H+
         -llnl_gamma 5
         log_k -9.3851
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Cd2OH+3
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Cd2OH+3
+#         Enthalpy of formation:        -0 kcal/mol
 
 4 H2O + 4 Cd+2 = Cd4(OH)4+4 + 4 H+
         -llnl_gamma 5.5
         log_k -362.1263
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Cd4(OH)4+4
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Cd4(OH)4+4
+#         Enthalpy of formation:        -0 kcal/mol
 
 Cd+2 + Br- = CdBr+
         -llnl_gamma 4
         log_k 2.1424
-	-delta_H -3.35588 kJ/mol # Calculated enthalpy of reaction CdBr+
-#	Enthalpy of formation:	-200.757 kJ/mol
+          -delta_H -3.35588 kJ/mol # Calculated enthalpy of reaction CdBr+
+#         Enthalpy of formation:        -200.757 kJ/mol
         -analytic 1.4922e+2 5.0059e-2 -3.3035e+3 -6.0984e+1 -5.1593e+1
 #       -Range:  0-300
 
 2 Br- + Cd+2 = CdBr2
         -llnl_gamma 3
         log_k 2.8614
-	-delta_H 0 # Not possible to calculate enthalpy of reaction CdBr2
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction CdBr2
+#         Enthalpy of formation:        -0 kcal/mol
 
 3 Br- + Cd+2 = CdBr3-
         -llnl_gamma 4
         log_k 3.0968
-	-delta_H 0 # Not possible to calculate enthalpy of reaction CdBr3-
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction CdBr3-
+#         Enthalpy of formation:        -0 kcal/mol
 
 Cd+2 + HAcetate = CdAcetate+ + H+
         -llnl_gamma 4
         log_k -2.8294
-	-delta_H -7.02912 kJ/mol # Calculated enthalpy of reaction CdAcetate+
-#	Enthalpy of formation:	-135.92 kcal/mol
+          -delta_H -7.02912 kJ/mol # Calculated enthalpy of reaction CdAcetate+
+#         Enthalpy of formation:        -135.92 kcal/mol
         -analytic -8.8425e+0 1.7178e-3 -1.1758e+3 2.4435e+0 3.0321e+5
 #       -Range:  0-300
 
 Cd+2 + Cyanide- = CdCyanide+
         -llnl_gamma 4
         log_k 5.3129
-	-delta_H 0 # Not possible to calculate enthalpy of reaction CdCyanide+
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction CdCyanide+
+#         Enthalpy of formation:        -0 kcal/mol
 
 HCO3- + Cd+2 = CdCO3 + H+
         -llnl_gamma 3
         log_k -7.3288
-	-delta_H 0 # Not possible to calculate enthalpy of reaction CdCO3
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction CdCO3
+#         Enthalpy of formation:        -0 kcal/mol
 
 Cl- + Cd+2 = CdCl+
         -llnl_gamma 4
         log_k 2.7059
-	-delta_H 2.33843 kJ/mol # Calculated enthalpy of reaction CdCl+
-#	Enthalpy of formation:	-240.639 kJ/mol
+          -delta_H 2.33843 kJ/mol # Calculated enthalpy of reaction CdCl+
+#         Enthalpy of formation:        -240.639 kJ/mol
 2 Cl- + Cd+2 = CdCl2
         -llnl_gamma 3
         log_k 3.3384
-	-delta_H 5.1261 kJ/mol # Calculated enthalpy of reaction CdCl2
-#	Enthalpy of formation:	-404.931 kJ/mol
+          -delta_H 5.1261 kJ/mol # Calculated enthalpy of reaction CdCl2
+#         Enthalpy of formation:        -404.931 kJ/mol
         -analytic 1.4052e+2 4.9221e-2 -3.2625e+3 -5.6946e+1 -5.5451e+1
 #       -Range:  0-200
 
 3 Cl- + Cd+2 = CdCl3-
         -llnl_gamma 4
         log_k 2.7112
-	-delta_H 15.9388 kJ/mol # Calculated enthalpy of reaction CdCl3-
-#	Enthalpy of formation:	-561.198 kJ/mol
+          -delta_H 15.9388 kJ/mol # Calculated enthalpy of reaction CdCl3-
+#         Enthalpy of formation:        -561.198 kJ/mol
         -analytic 3.5108e+2 1.0219e-1 -9.9103e+3 -1.3965e+2 -1.5474e+2
 #       -Range:  0-300
 
 HCO3- + Cd+2 = CdHCO3+
         -llnl_gamma 4
         log_k 1.5
-	-delta_H 0 # Not possible to calculate enthalpy of reaction CdHCO3+
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction CdHCO3+
+#         Enthalpy of formation:        -0 kcal/mol
 
 I- + Cd+2 = CdI+
         -llnl_gamma 4
         log_k 2.071
-	-delta_H -9.02584 kJ/mol # Calculated enthalpy of reaction CdI+
-#	Enthalpy of formation:	-141.826 kJ/mol
+          -delta_H -9.02584 kJ/mol # Calculated enthalpy of reaction CdI+
+#         Enthalpy of formation:        -141.826 kJ/mol
         -analytic 1.5019e+2 5.032e-2 -3.081e+3 -6.1738e+1 -4.812e+1
 #       -Range:  0-300
 
 2 I- + Cd+2 = CdI2
         -llnl_gamma 3
         log_k 3.4685
-	-delta_H 0 # Not possible to calculate enthalpy of reaction CdI2
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction CdI2
+#         Enthalpy of formation:        -0 kcal/mol
 
 3 I- + Cd+2 = CdI3-
         -llnl_gamma 4
         log_k 4.5506
-	-delta_H 0 # Not possible to calculate enthalpy of reaction CdI3-
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction CdI3-
+#         Enthalpy of formation:        -0 kcal/mol
 
 4 I- + Cd+2 = CdI4-2
         -llnl_gamma 4
         log_k 5.3524
-	-delta_H -38.8566 kJ/mol # Calculated enthalpy of reaction CdI4-2
-#	Enthalpy of formation:	-342.364 kJ/mol
+          -delta_H -38.8566 kJ/mol # Calculated enthalpy of reaction CdI4-2
+#         Enthalpy of formation:        -342.364 kJ/mol
         -analytic 4.3154e+2 1.4257e-1 -8.4464e+3 -1.7795e+2 -1.3193e+2
 #       -Range:  0-300
 
 N3- + Cd+2 = CdN3+
         -llnl_gamma 4
         log_k 1.497
-	-delta_H 0 # Not possible to calculate enthalpy of reaction CdN3+
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction CdN3+
+#         Enthalpy of formation:        -0 kcal/mol
 
 NO2- + Cd+2 = CdNO2+
         -llnl_gamma 4
         log_k 2.37
-	-delta_H 0 # Not possible to calculate enthalpy of reaction CdNO2+
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction CdNO2+
+#         Enthalpy of formation:        -0 kcal/mol
 
 H2O + Cd+2 = CdOH+ + H+
         -llnl_gamma 4
         log_k -10.0751
-	-delta_H 0 # Not possible to calculate enthalpy of reaction CdOH+
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction CdOH+
+#         Enthalpy of formation:        -0 kcal/mol
 
 2 HPO4-2 + Cd+2 = CdP2O7-2 + H2O
         -llnl_gamma 4
         log_k 4.8094
-	-delta_H 0 # Not possible to calculate enthalpy of reaction CdP2O7-2
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction CdP2O7-2
+#         Enthalpy of formation:        -0 kcal/mol
 
 Thiocyanate- + Cd+2 = CdThiocyanate+
         -llnl_gamma 4
         log_k 1.3218
-	-delta_H 0 # Not possible to calculate enthalpy of reaction CdThiocyanate+
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction CdThiocyanate+
+#         Enthalpy of formation:        -0 kcal/mol
 
 SO4-2 + Cd+2 = CdSO4
         -llnl_gamma 3
         log_k 0.0028
-	-delta_H 0.20436 kJ/mol # Calculated enthalpy of reaction CdSO4
-#	Enthalpy of formation:	-985.295 kJ/mol
+          -delta_H 0.20436 kJ/mol # Calculated enthalpy of reaction CdSO4
+#         Enthalpy of formation:        -985.295 kJ/mol
         -analytic -8.9926e+0 -1.9109e-3 2.7454e+2 3.4949e+0 4.6651e+0
 #       -Range:  0-200
 
 SeO4-2 + Cd+2 = CdSeO4
         -llnl_gamma 3
         log_k 2.27
-	-delta_H 0 # Not possible to calculate enthalpy of reaction CdSeO4
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction CdSeO4
+#         Enthalpy of formation:        -0 kcal/mol
 
 2 HAcetate + Ce+3 = Ce(Acetate)2+ + 2 H+
         -llnl_gamma 4
         log_k -4.8159
-	-delta_H -22.9702 kJ/mol # Calculated enthalpy of reaction Ce(Acetate)2+
-#	Enthalpy of formation:	-405.09 kcal/mol
+          -delta_H -22.9702 kJ/mol # Calculated enthalpy of reaction Ce(Acetate)2+
+#         Enthalpy of formation:        -405.09 kcal/mol
         -analytic -3.4653e+1 2.0716e-4 -6.34e+2 1.0678e+1 4.8922e+5
 #       -Range:  0-300
 
 3 HAcetate + Ce+3 = Ce(Acetate)3 + 3 H+
         -llnl_gamma 3
         log_k -8.151
-	-delta_H -38.7438 kJ/mol # Calculated enthalpy of reaction Ce(Acetate)3
-#	Enthalpy of formation:	-524.96 kcal/mol
+          -delta_H -38.7438 kJ/mol # Calculated enthalpy of reaction Ce(Acetate)3
+#         Enthalpy of formation:        -524.96 kcal/mol
         -analytic -2.3361e+1 2.3896e-3 -1.8035e+3 5.0888e+0 7.1021e+5
 #       -Range:  0-300
 
 2 HCO3- + Ce+3 = Ce(CO3)2- + 2 H+
         -llnl_gamma 4
         log_k -8.1576
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Ce(CO3)2-
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Ce(CO3)2-
+#         Enthalpy of formation:        -0 kcal/mol
 
 2 HPO4-2 + Ce+3 = Ce(HPO4)2-
         -llnl_gamma 4
         log_k 8.7
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Ce(HPO4)2-
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Ce(HPO4)2-
+#         Enthalpy of formation:        -0 kcal/mol
 
 2 H2O + Ce+4 = Ce(OH)2+2 + 2 H+
         -llnl_gamma 4.5
         log_k 2.0098
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Ce(OH)2+2
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Ce(OH)2+2
+#         Enthalpy of formation:        -0 kcal/mol
 
 2 HPO4-2 + Ce+3 = Ce(PO4)2-3 + 2 H+
         -llnl_gamma 4
         log_k -6.1437
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Ce(PO4)2-3
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Ce(PO4)2-3
+#         Enthalpy of formation:        -0 kcal/mol
 
 2 H2O + 2 Ce+4 = Ce2(OH)2+6 + 2 H+
         -llnl_gamma 6
         log_k 3.0098
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Ce2(OH)2+6
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Ce2(OH)2+6
+#         Enthalpy of formation:        -0 kcal/mol
 
 5 H2O + 3 Ce+3 = Ce3(OH)5+4 + 5 H+
         -llnl_gamma 5.5
         log_k -33.4754
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Ce3(OH)5+4
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Ce3(OH)5+4
+#         Enthalpy of formation:        -0 kcal/mol
 
 Ce+3 + Br- = CeBr+2
         -llnl_gamma 4.5
         log_k 0.3797
-	-delta_H 3.0585 kJ/mol # Calculated enthalpy of reaction CeBr+2
-#	Enthalpy of formation:	-195.709 kcal/mol
+          -delta_H 3.0585 kJ/mol # Calculated enthalpy of reaction CeBr+2
+#         Enthalpy of formation:        -195.709 kcal/mol
         -analytic 7.579e+1 3.604e-2 -1.2647e+3 -3.3094e+1 -1.9757e+1
 #       -Range:  0-300
 
 Ce+3 + HAcetate = CeAcetate+2 + H+
         -llnl_gamma 4.5
         log_k -2.0304
-	-delta_H -12.0918 kJ/mol # Calculated enthalpy of reaction CeAcetate+2
-#	Enthalpy of formation:	-286.39 kcal/mol
+          -delta_H -12.0918 kJ/mol # Calculated enthalpy of reaction CeAcetate+2
+#         Enthalpy of formation:        -286.39 kcal/mol
         -analytic -1.608e+1 6.6239e-4 -6.0721e+2 5.0845e+0 2.9512e+5
 #       -Range:  0-300
 
 HCO3- + Ce+3 = CeCO3+ + H+
         -llnl_gamma 4
         log_k -2.9284
-	-delta_H 93.345 kJ/mol # Calculated enthalpy of reaction CeCO3+
-#	Enthalpy of formation:	-309.988 kcal/mol
+          -delta_H 93.345 kJ/mol # Calculated enthalpy of reaction CeCO3+
+#         Enthalpy of formation:        -309.988 kcal/mol
         -analytic 2.3292e+2 5.3153e-2 -7.118e+3 -9.2061e+1 -1.1114e+2
 #       -Range:  0-300
 
 Cl- + Ce+3 = CeCl+2
         -llnl_gamma 4.5
         log_k 0.3086
-	-delta_H 14.7821 kJ/mol # Calculated enthalpy of reaction CeCl+2
-#	Enthalpy of formation:	-203.8 kcal/mol
+          -delta_H 14.7821 kJ/mol # Calculated enthalpy of reaction CeCl+2
+#         Enthalpy of formation:        -203.8 kcal/mol
         -analytic 8.3534e+1 3.8166e-2 -2.0058e+3 -3.5504e+1 -3.1324e+1
 #       -Range:  0-300
 
 2 Cl- + Ce+3 = CeCl2+
         -llnl_gamma 4
         log_k 0.0308
-	-delta_H 20.7777 kJ/mol # Calculated enthalpy of reaction CeCl2+
-#	Enthalpy of formation:	-242.3 kcal/mol
+          -delta_H 20.7777 kJ/mol # Calculated enthalpy of reaction CeCl2+
+#         Enthalpy of formation:        -242.3 kcal/mol
         -analytic 2.3011e+2 8.1428e-2 -6.1292e+3 -9.4468e+1 -9.5708e+1
 #       -Range:  0-300
 
 3 Cl- + Ce+3 = CeCl3
         -llnl_gamma 3
         log_k -0.3936
-	-delta_H 15.4766 kJ/mol # Calculated enthalpy of reaction CeCl3
-#	Enthalpy of formation:	-283.5 kcal/mol
+          -delta_H 15.4766 kJ/mol # Calculated enthalpy of reaction CeCl3
+#         Enthalpy of formation:        -283.5 kcal/mol
         -analytic 4.4073e+2 1.2994e-1 -1.2308e+4 -1.7722e+2 -1.9218e+2
 #       -Range:  0-300
 
 4 Cl- + Ce+3 = CeCl4-
         -llnl_gamma 4
         log_k -0.7447
-	-delta_H -1.95811 kJ/mol # Calculated enthalpy of reaction CeCl4-
-#	Enthalpy of formation:	-327.6 kcal/mol
+          -delta_H -1.95811 kJ/mol # Calculated enthalpy of reaction CeCl4-
+#         Enthalpy of formation:        -327.6 kcal/mol
         -analytic 5.223e+2 1.349e-1 -1.4859e+4 -2.0747e+2 -2.3201e+2
 #       -Range:  0-300
 
 ClO4- + Ce+3 = CeClO4+2
         -llnl_gamma 4.5
         log_k 1.9102
-	-delta_H -49.0197 kJ/mol # Calculated enthalpy of reaction CeClO4+2
-#	Enthalpy of formation:	-210.026 kcal/mol
+          -delta_H -49.0197 kJ/mol # Calculated enthalpy of reaction CeClO4+2
+#         Enthalpy of formation:        -210.026 kcal/mol
         -analytic -1.3609e+1 1.8115e-2 3.9869e+3 -1.3033e+0 6.2215e+1
 #       -Range:  0-300
 
 F- + Ce+3 = CeF+2
         -llnl_gamma 4.5
         log_k 4.2221
-	-delta_H 23.2212 kJ/mol # Calculated enthalpy of reaction CeF+2
-#	Enthalpy of formation:	-242 kcal/mol
+          -delta_H 23.2212 kJ/mol # Calculated enthalpy of reaction CeF+2
+#         Enthalpy of formation:        -242 kcal/mol
         -analytic 1.0303e+2 4.173e-2 -2.8424e+3 -4.1094e+1 -4.4383e+1
 #       -Range:  0-300
 
 2 F- + Ce+3 = CeF2+
         -llnl_gamma 4
         log_k 7.2714
-	-delta_H 15.0624 kJ/mol # Calculated enthalpy of reaction CeF2+
-#	Enthalpy of formation:	-324.1 kcal/mol
+          -delta_H 15.0624 kJ/mol # Calculated enthalpy of reaction CeF2+
+#         Enthalpy of formation:        -324.1 kcal/mol
         -analytic 2.5063e+2 8.5224e-2 -6.2219e+3 -1.0017e+2 -9.716e+1
 #       -Range:  0-300
 
 3 F- + Ce+3 = CeF3
         -llnl_gamma 3
         log_k 9.5144
-	-delta_H -6.0668 kJ/mol # Calculated enthalpy of reaction CeF3
-#	Enthalpy of formation:	-409.3 kcal/mol
+          -delta_H -6.0668 kJ/mol # Calculated enthalpy of reaction CeF3
+#         Enthalpy of formation:        -409.3 kcal/mol
         -analytic 4.6919e+2 1.3664e-1 -1.1745e+4 -1.8629e+2 -1.834e+2
 #       -Range:  0-300
 
 4 F- + Ce+3 = CeF4-
         -llnl_gamma 4
         log_k 11.3909
-	-delta_H -45.6056 kJ/mol # Calculated enthalpy of reaction CeF4-
-#	Enthalpy of formation:	-498.9 kcal/mol
+          -delta_H -45.6056 kJ/mol # Calculated enthalpy of reaction CeF4-
+#         Enthalpy of formation:        -498.9 kcal/mol
         -analytic 5.3522e+2 1.3856e-1 -1.2722e+4 -2.1112e+2 -1.9868e+2
 #       -Range:  0-300
 
 HPO4-2 + H+ + Ce+3 = CeH2PO4+2
         -llnl_gamma 4.5
         log_k 9.6684
-	-delta_H -16.2548 kJ/mol # Calculated enthalpy of reaction CeH2PO4+2
-#	Enthalpy of formation:	-480.1 kcal/mol
+          -delta_H -16.2548 kJ/mol # Calculated enthalpy of reaction CeH2PO4+2
+#         Enthalpy of formation:        -480.1 kcal/mol
         -analytic 1.1338e+2 6.3771e-2 5.2908e+1 -4.9649e+1 7.9189e-1
 #       -Range:  0-300
 
 HCO3- + Ce+3 = CeHCO3+2
         -llnl_gamma 4.5
         log_k 1.919
-	-delta_H 8.77803 kJ/mol # Calculated enthalpy of reaction CeHCO3+2
-#	Enthalpy of formation:	-330.2 kcal/mol
+          -delta_H 8.77803 kJ/mol # Calculated enthalpy of reaction CeHCO3+2
+#         Enthalpy of formation:        -330.2 kcal/mol
         -analytic 4.4441e+1 3.2077e-2 -3.0714e+2 -2.0622e+1 -4.806e+0
 #       -Range:  0-300
 
 HPO4-2 + Ce+3 = CeHPO4+
         -llnl_gamma 4
         log_k 5.2
-	-delta_H 0 # Not possible to calculate enthalpy of reaction CeHPO4+
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction CeHPO4+
+#         Enthalpy of formation:        -0 kcal/mol
 
 IO3- + Ce+3 = CeIO3+2
         -llnl_gamma 4.5
         log_k 1.9
-	-delta_H -21.1627 kJ/mol # Calculated enthalpy of reaction CeIO3+2
-#	Enthalpy of formation:	-225.358 kcal/mol
+          -delta_H -21.1627 kJ/mol # Calculated enthalpy of reaction CeIO3+2
+#         Enthalpy of formation:        -225.358 kcal/mol
         -analytic 3.3756e+1 2.8528e-2 1.2847e+3 -1.8042e+1 2.0036e+1
 #       -Range:  0-300
 
 NO3- + Ce+3 = CeNO3+2
         -llnl_gamma 4.5
         log_k 1.3143
-	-delta_H -26.6563 kJ/mol # Calculated enthalpy of reaction CeNO3+2
-#	Enthalpy of formation:	-223.2 kcal/mol
+          -delta_H -26.6563 kJ/mol # Calculated enthalpy of reaction CeNO3+2
+#         Enthalpy of formation:        -223.2 kcal/mol
         -analytic 2.2772e+1 2.5931e-2 1.995e+3 -1.449e+1 3.1124e+1
 #       -Range:  0-300
 
 H2O + Ce+3 = CeO+ + 2 H+
         -llnl_gamma 4
         log_k -16.4103
-	-delta_H 112.202 kJ/mol # Calculated enthalpy of reaction CeO+
-#	Enthalpy of formation:	-208.9 kcal/mol
+          -delta_H 112.202 kJ/mol # Calculated enthalpy of reaction CeO+
+#         Enthalpy of formation:        -208.9 kcal/mol
         -analytic 1.9881e+2 3.1302e-2 -1.4331e+4 -7.1323e+1 -2.2368e+2
 #       -Range:  0-300
 
 2 H2O + Ce+3 = CeO2- + 4 H+
         -llnl_gamma 4
         log_k -38.758
-	-delta_H 308.503 kJ/mol # Calculated enthalpy of reaction CeO2-
-#	Enthalpy of formation:	-230.3 kcal/mol
+          -delta_H 308.503 kJ/mol # Calculated enthalpy of reaction CeO2-
+#         Enthalpy of formation:        -230.3 kcal/mol
         -analytic 1.0059e+2 3.4824e-3 -1.5873e+4 -3.3056e+1 -4.7656e+5
 #       -Range:  0-300
 
 2 H2O + Ce+3 = CeO2H + 3 H+
         -llnl_gamma 3
         log_k -26.1503
-	-delta_H 228.17 kJ/mol # Calculated enthalpy of reaction CeO2H
-#	Enthalpy of formation:	-249.5 kcal/mol
+          -delta_H 228.17 kJ/mol # Calculated enthalpy of reaction CeO2H
+#         Enthalpy of formation:        -249.5 kcal/mol
         -analytic 3.565e+2 4.6708e-2 -2.432e+4 -1.2731e+2 -3.7959e+2
 #       -Range:  0-300
 
 H2O + Ce+3 = CeOH+2 + H+
         -llnl_gamma 4.5
         log_k -8.4206
-	-delta_H 73.2911 kJ/mol # Calculated enthalpy of reaction CeOH+2
-#	Enthalpy of formation:	-218.2 kcal/mol
+          -delta_H 73.2911 kJ/mol # Calculated enthalpy of reaction CeOH+2
+#         Enthalpy of formation:        -218.2 kcal/mol
         -analytic 7.5809e+1 1.2863e-2 -6.7244e+3 -2.6473e+1 -1.0495e+2
 #       -Range:  0-300
 
 H2O + Ce+4 = CeOH+3 + H+
         -llnl_gamma 5
         log_k 3.2049
-	-delta_H 0 # Not possible to calculate enthalpy of reaction CeOH+3
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction CeOH+3
+#         Enthalpy of formation:        -0 kcal/mol
 
 HPO4-2 + Ce+3 = CePO4 + H+
         -llnl_gamma 3
         log_k -0.9718
-	-delta_H 0 # Not possible to calculate enthalpy of reaction CePO4
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction CePO4
+#         Enthalpy of formation:        -0 kcal/mol
 
 SO4-2 + Ce+3 = CeSO4+
         -llnl_gamma 4
         log_k -3.687
-	-delta_H 19.2464 kJ/mol # Calculated enthalpy of reaction CeSO4+
-#	Enthalpy of formation:	-380.2 kcal/mol
+          -delta_H 19.2464 kJ/mol # Calculated enthalpy of reaction CeSO4+
+#         Enthalpy of formation:        -380.2 kcal/mol
         -analytic 3.0156e+2 8.5149e-2 -1.1025e+4 -1.1866e+2 -1.7213e+2
 #       -Range:  0-300
 
 2 HAcetate + Co+2 = Co(Acetate)2 + 2 H+
         -llnl_gamma 3
         log_k -7.1468
-	-delta_H -22.4262 kJ/mol # Calculated enthalpy of reaction Co(Acetate)2
-#	Enthalpy of formation:	-251.46 kcal/mol
+          -delta_H -22.4262 kJ/mol # Calculated enthalpy of reaction Co(Acetate)2
+#         Enthalpy of formation:        -251.46 kcal/mol
         -analytic -2.0661e+1 2.9014e-3 -2.2146e+3 5.1702e+0 6.4968e+5
 #       -Range:  0-300
 
 3 HAcetate + Co+2 = Co(Acetate)3- + 3 H+
         -llnl_gamma 4
         log_k -11.281
-	-delta_H -48.2415 kJ/mol # Calculated enthalpy of reaction Co(Acetate)3-
-#	Enthalpy of formation:	-373.73 kcal/mol
+          -delta_H -48.2415 kJ/mol # Calculated enthalpy of reaction Co(Acetate)3-
+#         Enthalpy of formation:        -373.73 kcal/mol
         -analytic 6.3384e+1 -4.0669e-3 -1.4715e+4 -1.9518e+1 2.1524e+6
 #       -Range:  0-300
 
 2 HS- + Co+2 = Co(HS)2
         -llnl_gamma 3
         log_k 9.0306
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Co(HS)2
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Co(HS)2
+#         Enthalpy of formation:        -0 kcal/mol
 
 2 H2O + Co+2 = Co(OH)2 + 2 H+
         -llnl_gamma 3
         log_k -18.8
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Co(OH)2
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Co(OH)2
+#         Enthalpy of formation:        -0 kcal/mol
 
 4 H2O + Co+2 = Co(OH)4-2 + 4 H+
         -llnl_gamma 4
         log_k -45.7803
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Co(OH)4-2
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Co(OH)4-2
+#         Enthalpy of formation:        -0 kcal/mol
 
 H2O + 2 Co+2 = Co2OH+3 + H+
         -llnl_gamma 5
         log_k -11.2
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Co2OH+3
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Co2OH+3
+#         Enthalpy of formation:        -0 kcal/mol
 
 4 H2O + 4 Co+2 = Co4(OH)4+4 + 4 H+
         -llnl_gamma 5.5
         log_k -30.3803
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Co4(OH)4+4
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Co4(OH)4+4
+#         Enthalpy of formation:        -0 kcal/mol
 
 2 Br- + Co+2 = CoBr2
         -llnl_gamma 3
         log_k -0.0358
-	-delta_H -0.56568 kJ/mol # Calculated enthalpy of reaction CoBr2
-#	Enthalpy of formation:	-301.73 kJ/mol
+          -delta_H -0.56568 kJ/mol # Calculated enthalpy of reaction CoBr2
+#         Enthalpy of formation:        -301.73 kJ/mol
         -analytic 5.8731e+0 8.0908e-4 -1.8986e+2 -2.2295e+0 -3.2261e+0
 #       -Range:  0-200
 
 Co+2 + HAcetate = CoAcetate+ + H+
         -llnl_gamma 4
         log_k -3.2985
-	-delta_H -8.70272 kJ/mol # Calculated enthalpy of reaction CoAcetate+
-#	Enthalpy of formation:	-132.08 kcal/mol
+          -delta_H -8.70272 kJ/mol # Calculated enthalpy of reaction CoAcetate+
+#         Enthalpy of formation:        -132.08 kcal/mol
         -analytic -5.4858e+0 1.9147e-3 -1.1292e+3 9.0555e-1 2.8223e+5
 #       -Range:  0-300
 
 Co+2 + Cl- = CoCl+
         -llnl_gamma 4
         log_k 0.1547
-	-delta_H 1.71962 kJ/mol # Calculated enthalpy of reaction CoCl+
-#	Enthalpy of formation:	-53.422 kcal/mol
+          -delta_H 1.71962 kJ/mol # Calculated enthalpy of reaction CoCl+
+#         Enthalpy of formation:        -53.422 kcal/mol
         -analytic 1.5234e+2 5.6958e-2 -3.3258e+3 -6.3849e+1 -5.1942e+1
 #       -Range:  0-300
 
 HS- + Co+2 = CoHS+
         -llnl_gamma 4
         log_k 5.9813
-	-delta_H 0 # Not possible to calculate enthalpy of reaction CoHS+
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction CoHS+
+#         Enthalpy of formation:        -0 kcal/mol
 
 2 I- + Co+2 = CoI2
         -llnl_gamma 3
         log_k -0.0944
-	-delta_H 3.1774 kJ/mol # Calculated enthalpy of reaction CoI2
-#	Enthalpy of formation:	-168.785 kJ/mol
+          -delta_H 3.1774 kJ/mol # Calculated enthalpy of reaction CoI2
+#         Enthalpy of formation:        -168.785 kJ/mol
         -analytic 3.6029e+1 1.0128e-2 -1.1219e+3 -1.4301e+1 -1.9064e+1
 #       -Range:  0-200
 
 NO3- + Co+2 = CoNO3+
         -llnl_gamma 4
         log_k 0.2
-	-delta_H 0 # Not possible to calculate enthalpy of reaction CoNO3+
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction CoNO3+
+#         Enthalpy of formation:        -0 kcal/mol
 
 Co+2 + S2O3-2 = CoS2O3
         -llnl_gamma 3
         log_k 0.8063
-	-delta_H 0 # Not possible to calculate enthalpy of reaction CoS2O3
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction CoS2O3
+#         Enthalpy of formation:        -0 kcal/mol
 
 SO4-2 + Co+2 = CoSO4
         -llnl_gamma 3
         log_k 0.0436
-	-delta_H 0.3842 kJ/mol # Calculated enthalpy of reaction CoSO4
-#	Enthalpy of formation:	-967.375 kJ/mol
+          -delta_H 0.3842 kJ/mol # Calculated enthalpy of reaction CoSO4
+#         Enthalpy of formation:        -967.375 kJ/mol
         -analytic 2.4606e+0 1.0086e-3 -6.145e+1 -1.0148e+0 -1.0444e+0
 #       -Range:  0-200
 
 SeO4-2 + Co+2 = CoSeO4
         -llnl_gamma 3
         log_k 2.7
-	-delta_H 0 # Not possible to calculate enthalpy of reaction CoSeO4
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction CoSeO4
+#         Enthalpy of formation:        -0 kcal/mol
 
 2 H2O + Cr+3 = Cr(OH)2+ + 2 H+
         -llnl_gamma 4
         log_k -9.7
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Cr(OH)2+
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Cr(OH)2+
+#         Enthalpy of formation:        -0 kcal/mol
 
 3 H2O + Cr+3 = Cr(OH)3 + 3 H+
         -llnl_gamma 3
         log_k -18
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Cr(OH)3
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Cr(OH)3
+#         Enthalpy of formation:        -0 kcal/mol
 
 4 H2O + Cr+3 = Cr(OH)4- + 4 H+
         -llnl_gamma 4
         log_k -27.4
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Cr(OH)4-
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Cr(OH)4-
+#         Enthalpy of formation:        -0 kcal/mol
 
 2 H2O + 2 Cr+3 = Cr2(OH)2+4 + 2 H+
         -llnl_gamma 5.5
         log_k -5.06
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Cr2(OH)2+4
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Cr2(OH)2+4
+#         Enthalpy of formation:        -0 kcal/mol
 
 2 H+ + 2 CrO4-2 = Cr2O7-2 + H2O
         -llnl_gamma 4
         log_k 14.5192
-	-delta_H -13.8783 kJ/mol # Calculated enthalpy of reaction Cr2O7-2
-#	Enthalpy of formation:	-356.2 kcal/mol
+          -delta_H -13.8783 kJ/mol # Calculated enthalpy of reaction Cr2O7-2
+#         Enthalpy of formation:        -356.2 kcal/mol
         -analytic 1.3749e+2 6.5773e-2 -7.9472e+2 -5.6525e+1 -1.2441e+1
 #       -Range:  0-300
 
 4 H2O + 3 Cr+3 = Cr3(OH)4+5 + 4 H+
         -llnl_gamma 6
         log_k -8.15
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Cr3(OH)4+5
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Cr3(OH)4+5
+#         Enthalpy of formation:        -0 kcal/mol
 
 Cr+3 + Br- = CrBr+2
         -llnl_gamma 4.5
         log_k -2.7813
-	-delta_H 33.564 kJ/mol # Calculated enthalpy of reaction CrBr+2
-#	Enthalpy of formation:	-78.018 kcal/mol
+          -delta_H 33.564 kJ/mol # Calculated enthalpy of reaction CrBr+2
+#         Enthalpy of formation:        -78.018 kcal/mol
         -analytic 9.4384e+1 3.4704e-2 -3.675e+3 -3.8461e+1 -5.7373e+1
 #       -Range:  0-300
 
 Cr+3 + Cl- = CrCl+2
         -llnl_gamma 4.5
         log_k -0.149
-	-delta_H 0 # Not possible to calculate enthalpy of reaction CrCl+2
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction CrCl+2
+#         Enthalpy of formation:        -0 kcal/mol
 
 2 Cl- + Cr+3 = CrCl2+
         -llnl_gamma 4
         log_k 0.1596
-	-delta_H 41.2919 kJ/mol # Calculated enthalpy of reaction CrCl2+
-#	Enthalpy of formation:	-126.997 kcal/mol
+          -delta_H 41.2919 kJ/mol # Calculated enthalpy of reaction CrCl2+
+#         Enthalpy of formation:        -126.997 kcal/mol
         -analytic 2.0114e+2 7.3878e-2 -6.2218e+3 -8.1677e+1 -9.7144e+1
 #       -Range:  0-300
 
 Cl- + 2 H+ + CrO4-2 = CrO3Cl- + H2O
         -llnl_gamma 4
         log_k 7.527
-	-delta_H 0 # Not possible to calculate enthalpy of reaction CrO3Cl-
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction CrO3Cl-
+#         Enthalpy of formation:        -0 kcal/mol
         -analytic 2.7423e+2 1.0013e-1 -6.0072e+3 -1.1168e+2 -9.3817e+1
 #       -Range:  0-300
 
 H2O + Cr+3 = CrOH+2 + H+
         -llnl_gamma 4.5
         log_k -4
-	-delta_H 0 # Not possible to calculate enthalpy of reaction CrOH+2
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction CrOH+2
+#         Enthalpy of formation:        -0 kcal/mol
 
 2 HAcetate + Cs+ = Cs(Acetate)2- + 2 H+
         -llnl_gamma 4
         log_k -9.771
-	-delta_H 1.2552 kJ/mol # Calculated enthalpy of reaction Cs(Acetate)2-
-#	Enthalpy of formation:	-293.57 kcal/mol
+          -delta_H 1.2552 kJ/mol # Calculated enthalpy of reaction Cs(Acetate)2-
+#         Enthalpy of formation:        -293.57 kcal/mol
         -analytic -1.6956e+2 -4.0378e-2 4.5773e+3 6.3241e+1 7.1475e+1
 #       -Range:  0-300
 
 Cs+ + Br- = CsBr
         -llnl_gamma 3
         log_k -0.2712
-	-delta_H 10.9621 kJ/mol # Calculated enthalpy of reaction CsBr
-#	Enthalpy of formation:	-88.09 kcal/mol
+          -delta_H 10.9621 kJ/mol # Calculated enthalpy of reaction CsBr
+#         Enthalpy of formation:        -88.09 kcal/mol
         -analytic 1.2064e+2 3.2e-2 -3.877e+3 -4.7458e+1 -6.0533e+1
 #       -Range:  0-300
 
 Cs+ + HAcetate = CsAcetate + H+
         -llnl_gamma 3
         log_k -4.7352
-	-delta_H 6.0668 kJ/mol # Calculated enthalpy of reaction CsAcetate
-#	Enthalpy of formation:	-176.32 kcal/mol
+          -delta_H 6.0668 kJ/mol # Calculated enthalpy of reaction CsAcetate
+#         Enthalpy of formation:        -176.32 kcal/mol
         -analytic 2.428e+1 -2.8642e-3 -3.1339e+3 -8.1616e+0 2.2684e+5
 #       -Range:  0-300
 
 Cs+ + Cl- = CsCl
         -llnl_gamma 3
         log_k -0.1385
-	-delta_H 2.73215 kJ/mol # Calculated enthalpy of reaction CsCl
-#	Enthalpy of formation:	-100.95 kcal/mol
+          -delta_H 2.73215 kJ/mol # Calculated enthalpy of reaction CsCl
+#         Enthalpy of formation:        -100.95 kcal/mol
         -analytic 1.2472e+2 3.373e-2 -3.913e+3 -4.9212e+1 -6.1096e+1
 #       -Range:  0-300
 
 I- + Cs+ = CsI
         -llnl_gamma 3
         log_k 0.2639
-	-delta_H -6.56888 kJ/mol # Calculated enthalpy of reaction CsI
-#	Enthalpy of formation:	-76.84 kcal/mol
+          -delta_H -6.56888 kJ/mol # Calculated enthalpy of reaction CsI
+#         Enthalpy of formation:        -76.84 kcal/mol
         -analytic 1.1555e+2 3.1419e-2 -3.3496e+3 -4.5828e+1 -5.2302e+1
 #       -Range:  0-300
 
 2 HAcetate + Cu+2 = Cu(Acetate)2 + 2 H+
         -llnl_gamma 3
         log_k -5.8824
-	-delta_H -25.899 kJ/mol # Calculated enthalpy of reaction Cu(Acetate)2
-#	Enthalpy of formation:	-222.69 kcal/mol
+          -delta_H -25.899 kJ/mol # Calculated enthalpy of reaction Cu(Acetate)2
+#         Enthalpy of formation:        -222.69 kcal/mol
         -analytic -2.6689e+1 1.8048e-3 -1.8244e+3 7.7008e+0 6.5408e+5
 #       -Range:  0-300
 
 2 HAcetate + Cu+ = Cu(Acetate)2- + 2 H+
         -llnl_gamma 4
         log_k -9.2139
-	-delta_H -19.5476 kJ/mol # Calculated enthalpy of reaction Cu(Acetate)2-
-#	Enthalpy of formation:	-219.74 kcal/mol
+          -delta_H -19.5476 kJ/mol # Calculated enthalpy of reaction Cu(Acetate)2-
+#         Enthalpy of formation:        -219.74 kcal/mol
         -analytic -3.2712e+2 -5.9087e-2 1.1386e+4 1.2017e+2 1.7777e+2
 #       -Range:  0-300
 
 3 HAcetate + Cu+2 = Cu(Acetate)3- + 3 H+
         -llnl_gamma 4
         log_k -9.3788
-	-delta_H -53.2205 kJ/mol # Calculated enthalpy of reaction Cu(Acetate)3-
-#	Enthalpy of formation:	-345.32 kcal/mol
+          -delta_H -53.2205 kJ/mol # Calculated enthalpy of reaction Cu(Acetate)3-
+#         Enthalpy of formation:        -345.32 kcal/mol
         -analytic 3.9475e+1 -6.2867e-3 -1.3233e+4 -1.0643e+1 2.1121e+6
 #       -Range:  0-300
 
 2 HCO3- + Cu+2 = Cu(CO3)2-2 + 2 H+
         -llnl_gamma 4
         log_k -10.4757
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Cu(CO3)2-2
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Cu(CO3)2-2
+#         Enthalpy of formation:        -0 kcal/mol
 
 2 NH3 + Cu+2 = Cu(NH3)2+2
         -llnl_gamma 4.5
         log_k 7.4512
-	-delta_H -45.1269 kJ/mol # Calculated enthalpy of reaction Cu(NH3)2+2
-#	Enthalpy of formation:	-142.112 kJ/mol
+          -delta_H -45.1269 kJ/mol # Calculated enthalpy of reaction Cu(NH3)2+2
+#         Enthalpy of formation:        -142.112 kJ/mol
         -analytic 1.1526e+2 4.8192e-3 -2.5139e+3 -4.0733e+1 -3.9261e+1
 #       -Range:  0-300
 
 3 NH3 + Cu+2 = Cu(NH3)3+2
         -llnl_gamma 4.5
         log_k 10.2719
-	-delta_H -67.2779 kJ/mol # Calculated enthalpy of reaction Cu(NH3)3+2
-#	Enthalpy of formation:	-245.6 kJ/mol
+          -delta_H -67.2779 kJ/mol # Calculated enthalpy of reaction Cu(NH3)3+2
+#         Enthalpy of formation:        -245.6 kJ/mol
         -analytic 1.3945e+2 -3.8236e-4 -2.8137e+3 -4.8336e+1 -4.3946e+1
 #       -Range:  0-300
 
 2 NO2- + Cu+2 = Cu(NO2)2
         -llnl_gamma 3
         log_k 3.03
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Cu(NO2)2
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Cu(NO2)2
+#         Enthalpy of formation:        -0 kcal/mol
 
 Cu+ + HAcetate = CuAcetate + H+
         -llnl_gamma 3
         log_k -4.4274
-	-delta_H -4.19237 kJ/mol # Calculated enthalpy of reaction CuAcetate
-#	Enthalpy of formation:	-99.97 kcal/mol
+          -delta_H -4.19237 kJ/mol # Calculated enthalpy of reaction CuAcetate
+#         Enthalpy of formation:        -99.97 kcal/mol
         -analytic 6.3784e+0 -4.5464e-4 -1.9995e+3 -2.8359e+0 2.7224e+5
 #       -Range:  0-300
 
 Cu+2 + HAcetate = CuAcetate+ + H+
         -llnl_gamma 4
         log_k -2.5252
-	-delta_H -11.3805 kJ/mol # Calculated enthalpy of reaction CuAcetate+
-#	Enthalpy of formation:	-103.12 kcal/mol
+          -delta_H -11.3805 kJ/mol # Calculated enthalpy of reaction CuAcetate+
+#         Enthalpy of formation:        -103.12 kcal/mol
         -analytic -1.493e+1 5.1278e-4 -3.4874e+2 4.3605e+0 2.3504e+5
 #       -Range:  0-300
 
 2 H2O + HCO3- + Cu+2 = CuCO3(OH)2-2 + 3 H+
         -llnl_gamma 4
         log_k -23.444
-	-delta_H 0 # Not possible to calculate enthalpy of reaction CuCO3(OH)2-2
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction CuCO3(OH)2-2
+#         Enthalpy of formation:        -0 kcal/mol
 
 HCO3- + Cu+2 = CuCO3 + H+
         -llnl_gamma 3
         log_k -3.3735
-	-delta_H 0 # Not possible to calculate enthalpy of reaction CuCO3
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction CuCO3
+#         Enthalpy of formation:        -0 kcal/mol
 
 Cu+2 + Cl- = CuCl+
         -llnl_gamma 4
         log_k 0.437
-	-delta_H 0 # Not possible to calculate enthalpy of reaction CuCl+
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction CuCl+
+#         Enthalpy of formation:        -0 kcal/mol
 
 2 Cl- + Cu+2 = CuCl2
         -llnl_gamma 3
         log_k 0.1585
-	-delta_H 0 # Not possible to calculate enthalpy of reaction CuCl2
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction CuCl2
+#         Enthalpy of formation:        -0 kcal/mol
 
 2 Cl- + Cu+ = CuCl2-
         -llnl_gamma 4
         log_k 4.8212
-	-delta_H 0 # Not possible to calculate enthalpy of reaction CuCl2-
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction CuCl2-
+#         Enthalpy of formation:        -0 kcal/mol
 
 3 Cl- + Cu+ = CuCl3-2
         -llnl_gamma 4
         log_k 5.6289
-	-delta_H 0 # Not possible to calculate enthalpy of reaction CuCl3-2
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction CuCl3-2
+#         Enthalpy of formation:        -0 kcal/mol
 
 4 Cl- + Cu+2 = CuCl4-2
         -llnl_gamma 4
         log_k -4.5681
-	-delta_H 0 # Not possible to calculate enthalpy of reaction CuCl4-2
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction CuCl4-2
+#         Enthalpy of formation:        -0 kcal/mol
 
 F- + Cu+2 = CuF+
         -llnl_gamma 4
         log_k 1.2
-	-delta_H 0 # Not possible to calculate enthalpy of reaction CuF+
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction CuF+
+#         Enthalpy of formation:        -0 kcal/mol
 
 HPO4-2 + H+ + Cu+2 = CuH2PO4+
         -llnl_gamma 4
         log_k 8.9654
-	-delta_H 0 # Not possible to calculate enthalpy of reaction CuH2PO4+
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction CuH2PO4+
+#         Enthalpy of formation:        -0 kcal/mol
 
 HPO4-2 + Cu+2 = CuHPO4
         -llnl_gamma 3
         log_k 4.06
-	-delta_H 0 # Not possible to calculate enthalpy of reaction CuHPO4
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction CuHPO4
+#         Enthalpy of formation:        -0 kcal/mol
 
 NH3 + Cu+2 = CuNH3+2
         -llnl_gamma 4.5
         log_k 4.04
-	-delta_H 0 # Not possible to calculate enthalpy of reaction CuNH3+2
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction CuNH3+2
+#         Enthalpy of formation:        -0 kcal/mol
 
 NO2- + Cu+2 = CuNO2+
         -llnl_gamma 4
         log_k 2.02
-	-delta_H 0 # Not possible to calculate enthalpy of reaction CuNO2+
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction CuNO2+
+#         Enthalpy of formation:        -0 kcal/mol
 
 2 H2O + Cu+2 = CuO2-2 + 4 H+
         -llnl_gamma 4
         log_k -39.4497
-	-delta_H 0 # Not possible to calculate enthalpy of reaction CuO2-2
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction CuO2-2
+#         Enthalpy of formation:        -0 kcal/mol
 
 H2O + Cu+2 = CuOH+ + H+
         -llnl_gamma 4
         log_k -7.2875
-	-delta_H 0 # Not possible to calculate enthalpy of reaction CuOH+
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction CuOH+
+#         Enthalpy of formation:        -0 kcal/mol
 
 HPO4-2 + Cu+2 = CuPO4- + H+
         -llnl_gamma 4
         log_k -2.4718
-	-delta_H 0 # Not possible to calculate enthalpy of reaction CuPO4-
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction CuPO4-
+#         Enthalpy of formation:        -0 kcal/mol
 
 SO4-2 + Cu+2 = CuSO4
         -llnl_gamma 0
         log_k 2.36
-	-delta_H 0 # Not possible to calculate enthalpy of reaction CuSO4
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction CuSO4
+#         Enthalpy of formation:        -0 kcal/mol
 
 2 HAcetate + Dy+3 = Dy(Acetate)2+ + 2 H+
         -llnl_gamma 4
         log_k -4.9625
-	-delta_H -29.3298 kJ/mol # Calculated enthalpy of reaction Dy(Acetate)2+
-#	Enthalpy of formation:	-405.71 kcal/mol
+          -delta_H -29.3298 kJ/mol # Calculated enthalpy of reaction Dy(Acetate)2+
+#         Enthalpy of formation:        -405.71 kcal/mol
         -analytic -2.7249e+1 2.7507e-3 -1.75e+3 7.9356e+0 6.8668e+5
 #       -Range:  0-300
 
 3 HAcetate + Dy+3 = Dy(Acetate)3 + 3 H+
         -llnl_gamma 3
         log_k -8.3489
-	-delta_H -49.4549 kJ/mol # Calculated enthalpy of reaction Dy(Acetate)3
-#	Enthalpy of formation:	-526.62 kcal/mol
+          -delta_H -49.4549 kJ/mol # Calculated enthalpy of reaction Dy(Acetate)3
+#         Enthalpy of formation:        -526.62 kcal/mol
         -analytic -2.4199e+1 6.2065e-3 -2.8937e+3 5.0176e+0 1.0069e+6
 #       -Range:  0-300
 
 2 HCO3- + Dy+3 = Dy(CO3)2- + 2 H+
         -llnl_gamma 4
         log_k -7.4576
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Dy(CO3)2-
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Dy(CO3)2-
+#         Enthalpy of formation:        -0 kcal/mol
 
 2 HPO4-2 + Dy+3 = Dy(HPO4)2-
         -llnl_gamma 4
         log_k 9.8
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Dy(HPO4)2-
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Dy(HPO4)2-
+#         Enthalpy of formation:        -0 kcal/mol
 
 # Redundant with DyO2-
 #4.0000 H2O + 1.0000 Dy+++  =  Dy(OH)4- +4.0000 H+
 #        -llnl_gamma           4.0
 #        log_k           -33.4803
-#	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Dy(OH)4-
-#	Enthalpy of formation:	-0 kcal/mol
+#         -delta_H  0                   # Not possible to calculate enthalpy of reaction  Dy(OH)4-
+#         Enthalpy of formation:        -0 kcal/mol
 
 2 HPO4-2 + Dy+3 = Dy(PO4)2-3 + 2 H+
         -llnl_gamma 4
         log_k -3.4437
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Dy(PO4)2-3
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Dy(PO4)2-3
+#         Enthalpy of formation:        -0 kcal/mol
 
 2 SO4-2 + Dy+3 = Dy(SO4)2-
         -llnl_gamma 4
         log_k 5
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Dy(SO4)2-
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Dy(SO4)2-
+#         Enthalpy of formation:        -0 kcal/mol
 
 Dy+3 + HAcetate = DyAcetate+2 + H+
         -llnl_gamma 4.5
         log_k -2.1037
-	-delta_H -14.8532 kJ/mol # Calculated enthalpy of reaction DyAcetate+2
-#	Enthalpy of formation:	-286.15 kcal/mol
+          -delta_H -14.8532 kJ/mol # Calculated enthalpy of reaction DyAcetate+2
+#         Enthalpy of formation:        -286.15 kcal/mol
         -analytic -1.3635e+1 1.7329e-3 -9.4636e+2 4.09e+0 3.6282e+5
 #       -Range:  0-300
 
 HCO3- + Dy+3 = DyCO3+ + H+
         -llnl_gamma 4
         log_k -2.3324
-	-delta_H 89.1108 kJ/mol # Calculated enthalpy of reaction DyCO3+
-#	Enthalpy of formation:	-310.1 kcal/mol
+          -delta_H 89.1108 kJ/mol # Calculated enthalpy of reaction DyCO3+
+#         Enthalpy of formation:        -310.1 kcal/mol
         -analytic 2.3742e+2 5.4342e-2 -6.9953e+3 -9.3949e+1 -1.0922e+2
 #       -Range:  0-300
 
 Dy+3 + Cl- = DyCl+2
         -llnl_gamma 4.5
         log_k 0.2353
-	-delta_H 13.5269 kJ/mol # Calculated enthalpy of reaction DyCl+2
-#	Enthalpy of formation:	-203.2 kcal/mol
+          -delta_H 13.5269 kJ/mol # Calculated enthalpy of reaction DyCl+2
+#         Enthalpy of formation:        -203.2 kcal/mol
         -analytic 6.9134e+1 3.7129e-2 -1.3839e+3 -3.0432e+1 -2.1615e+1
 #       -Range:  0-300
 
 2 Cl- + Dy+3 = DyCl2+
         -llnl_gamma 4
         log_k -0.0425
-	-delta_H 17.4305 kJ/mol # Calculated enthalpy of reaction DyCl2+
-#	Enthalpy of formation:	-242.2 kcal/mol
+          -delta_H 17.4305 kJ/mol # Calculated enthalpy of reaction DyCl2+
+#         Enthalpy of formation:        -242.2 kcal/mol
         -analytic 1.8868e+2 7.7901e-2 -4.3528e+3 -7.9735e+1 -6.7978e+1
 #       -Range:  0-300
 
 3 Cl- + Dy+3 = DyCl3
         -llnl_gamma 3
         log_k -0.4669
-	-delta_H 8.78222 kJ/mol # Calculated enthalpy of reaction DyCl3
-#	Enthalpy of formation:	-284.2 kcal/mol
+          -delta_H 8.78222 kJ/mol # Calculated enthalpy of reaction DyCl3
+#         Enthalpy of formation:        -284.2 kcal/mol
         -analytic 3.6761e+2 1.2471e-1 -9.0651e+3 -1.5147e+2 -1.4156e+2
 #       -Range:  0-300
 
 4 Cl- + Dy+3 = DyCl4-
         -llnl_gamma 4
         log_k -0.8913
-	-delta_H -14.0917 kJ/mol # Calculated enthalpy of reaction DyCl4-
-#	Enthalpy of formation:	-329.6 kcal/mol
+          -delta_H -14.0917 kJ/mol # Calculated enthalpy of reaction DyCl4-
+#         Enthalpy of formation:        -329.6 kcal/mol
         -analytic 3.9134e+2 1.2288e-1 -9.2351e+3 -1.6078e+2 -1.4422e+2
 #       -Range:  0-300
 
 F- + Dy+3 = DyF+2
         -llnl_gamma 4.5
         log_k 4.6619
-	-delta_H 23.2212 kJ/mol # Calculated enthalpy of reaction DyF+2
-#	Enthalpy of formation:	-241.1 kcal/mol
+          -delta_H 23.2212 kJ/mol # Calculated enthalpy of reaction DyF+2
+#         Enthalpy of formation:        -241.1 kcal/mol
         -analytic 9.112e+1 4.1193e-2 -2.3302e+3 -3.6734e+1 -3.6388e+1
 #       -Range:  0-300
 
 2 F- + Dy+3 = DyF2+
         -llnl_gamma 4
         log_k 8.151
-	-delta_H 12.552 kJ/mol # Calculated enthalpy of reaction DyF2+
-#	Enthalpy of formation:	-323.8 kcal/mol
+          -delta_H 12.552 kJ/mol # Calculated enthalpy of reaction DyF2+
+#         Enthalpy of formation:        -323.8 kcal/mol
         -analytic 2.1325e+2 8.2483e-2 -4.5864e+3 -8.6587e+1 -7.1629e+1
 #       -Range:  0-300
 
 3 F- + Dy+3 = DyF3
         -llnl_gamma 3
         log_k 10.7605
-	-delta_H -11.9244 kJ/mol # Calculated enthalpy of reaction DyF3
-#	Enthalpy of formation:	-409.8 kcal/mol
+          -delta_H -11.9244 kJ/mol # Calculated enthalpy of reaction DyF3
+#         Enthalpy of formation:        -409.8 kcal/mol
         -analytic 3.9766e+2 1.3143e-1 -8.5607e+3 -1.6056e+2 -1.337e+2
 #       -Range:  0-300
 
 4 F- + Dy+3 = DyF4-
         -llnl_gamma 4
         log_k 12.8569
-	-delta_H -57.3208 kJ/mol # Calculated enthalpy of reaction DyF4-
-#	Enthalpy of formation:	-500.8 kcal/mol
+          -delta_H -57.3208 kJ/mol # Calculated enthalpy of reaction DyF4-
+#         Enthalpy of formation:        -500.8 kcal/mol
         -analytic 4.1672e+2 1.2922e-1 -7.4445e+3 -1.6867e+2 -1.1629e+2
 #       -Range:  0-300
 
 HPO4-2 + H+ + Dy+3 = DyH2PO4+2
         -llnl_gamma 4.5
         log_k 9.3751
-	-delta_H -18.3468 kJ/mol # Calculated enthalpy of reaction DyH2PO4+2
-#	Enthalpy of formation:	-479.7 kcal/mol
+          -delta_H -18.3468 kJ/mol # Calculated enthalpy of reaction DyH2PO4+2
+#         Enthalpy of formation:        -479.7 kcal/mol
         -analytic 9.8183e+1 6.2578e-2 7.1784e+2 -4.4383e+1 1.1172e+1
 #       -Range:  0-300
 
 HCO3- + Dy+3 = DyHCO3+2
         -llnl_gamma 4.5
         log_k 1.6991
-	-delta_H 7.10443 kJ/mol # Calculated enthalpy of reaction DyHCO3+2
-#	Enthalpy of formation:	-329.7 kcal/mol
+          -delta_H 7.10443 kJ/mol # Calculated enthalpy of reaction DyHCO3+2
+#         Enthalpy of formation:        -329.7 kcal/mol
         -analytic 2.8465e+1 3.0703e-2 3.9229e+2 -1.5036e+1 6.1127e+0
 #       -Range:  0-300
 
 HPO4-2 + Dy+3 = DyHPO4+
         -llnl_gamma 4
         log_k 5.8
-	-delta_H 0 # Not possible to calculate enthalpy of reaction DyHPO4+
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction DyHPO4+
+#         Enthalpy of formation:        -0 kcal/mol
 
 NO3- + Dy+3 = DyNO3+2
         -llnl_gamma 4.5
         log_k 0.1415
-	-delta_H -30.4219 kJ/mol # Calculated enthalpy of reaction DyNO3+2
-#	Enthalpy of formation:	-223.2 kcal/mol
+          -delta_H -30.4219 kJ/mol # Calculated enthalpy of reaction DyNO3+2
+#         Enthalpy of formation:        -223.2 kcal/mol
         -analytic 6.4353e+0 2.4556e-2 2.5866e+3 -8.9975e+0 4.0359e+1
 #       -Range:  0-300
 
 H2O + Dy+3 = DyO+ + 2 H+
         -llnl_gamma 4
         log_k -16.1171
-	-delta_H 108.018 kJ/mol # Calculated enthalpy of reaction DyO+
-#	Enthalpy of formation:	-209 kcal/mol
+          -delta_H 108.018 kJ/mol # Calculated enthalpy of reaction DyO+
+#         Enthalpy of formation:        -209 kcal/mol
         -analytic 1.9069e+2 3.0358e-2 -1.3796e+4 -6.8532e+1 -2.1532e+2
 #       -Range:  0-300
 
 2 H2O + Dy+3 = DyO2- + 4 H+
         -llnl_gamma 4
         log_k -33.4804
-	-delta_H 273.776 kJ/mol # Calculated enthalpy of reaction DyO2-
-#	Enthalpy of formation:	-237.7 kcal/mol
+          -delta_H 273.776 kJ/mol # Calculated enthalpy of reaction DyO2-
+#         Enthalpy of formation:        -237.7 kcal/mol
         -analytic 7.7395e+1 4.4204e-4 -1.357e+4 -2.4546e+1 -4.232e+5
 #       -Range:  0-300
 
 2 H2O + Dy+3 = DyO2H + 3 H+
         -llnl_gamma 3
         log_k -24.8309
-	-delta_H 217.71 kJ/mol # Calculated enthalpy of reaction DyO2H
-#	Enthalpy of formation:	-251.1 kcal/mol
+          -delta_H 217.71 kJ/mol # Calculated enthalpy of reaction DyO2H
+#         Enthalpy of formation:        -251.1 kcal/mol
         -analytic 3.3576e+2 4.6004e-2 -2.2868e+4 -1.2027e+2 -3.5693e+2
 #       -Range:  0-300
 
 H2O + Dy+3 = DyOH+2 + H+
         -llnl_gamma 4.5
         log_k -7.8342
-	-delta_H 76.6383 kJ/mol # Calculated enthalpy of reaction DyOH+2
-#	Enthalpy of formation:	-216.5 kcal/mol
+          -delta_H 76.6383 kJ/mol # Calculated enthalpy of reaction DyOH+2
+#         Enthalpy of formation:        -216.5 kcal/mol
         -analytic 7.0856e+1 1.2473e-2 -6.2419e+3 -2.4841e+1 -9.742e+1
 #       -Range:  0-300
 
 HPO4-2 + Dy+3 = DyPO4 + H+
         -llnl_gamma 3
         log_k 0.1782
-	-delta_H 0 # Not possible to calculate enthalpy of reaction DyPO4
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction DyPO4
+#         Enthalpy of formation:        -0 kcal/mol
 
 SO4-2 + Dy+3 = DySO4+
         -llnl_gamma 4
         log_k 3.643
-	-delta_H 20.5016 kJ/mol # Calculated enthalpy of reaction DySO4+
-#	Enthalpy of formation:	-379 kcal/mol
+          -delta_H 20.5016 kJ/mol # Calculated enthalpy of reaction DySO4+
+#         Enthalpy of formation:        -379 kcal/mol
         -analytic 3.0672e+2 8.6459e-2 -9.0386e+3 -1.2063e+2 -1.4113e+2
 #       -Range:  0-300
 
 2 HAcetate + Er+3 = Er(Acetate)2+ + 2 H+
         -llnl_gamma 4
         log_k -4.9844
-	-delta_H -32.8026 kJ/mol # Calculated enthalpy of reaction Er(Acetate)2+
-#	Enthalpy of formation:	-408.54 kcal/mol
+          -delta_H -32.8026 kJ/mol # Calculated enthalpy of reaction Er(Acetate)2+
+#         Enthalpy of formation:        -408.54 kcal/mol
         -analytic -3.1458e+1 1.4715e-3 -1.0556e+3 9.1586e+0 6.1669e+5
 #       -Range:  0-300
 
 3 HAcetate + Er+3 = Er(Acetate)3 + 3 H+
         -llnl_gamma 3
         log_k -8.3783
-	-delta_H -55.187 kJ/mol # Calculated enthalpy of reaction Er(Acetate)3
-#	Enthalpy of formation:	-529.99 kcal/mol
+          -delta_H -55.187 kJ/mol # Calculated enthalpy of reaction Er(Acetate)3
+#         Enthalpy of formation:        -529.99 kcal/mol
         -analytic -2.1575e+1 5.974e-3 -2.0489e+3 3.3624e+0 8.8933e+5
 #       -Range:  0-300
 
 2 HCO3- + Er+3 = Er(CO3)2- + 2 H+
         -llnl_gamma 4
         log_k -7.2576
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Er(CO3)2-
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Er(CO3)2-
+#         Enthalpy of formation:        -0 kcal/mol
 
 2 HPO4-2 + Er+3 = Er(HPO4)2-
         -llnl_gamma 4
         log_k 10
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Er(HPO4)2-
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Er(HPO4)2-
+#         Enthalpy of formation:        -0 kcal/mol
 
 # Redundant with ErO2-
 #4.0000 H2O + 1.0000 Er+++  =  Er(OH)4- +4.0000 H+
 #        -llnl_gamma           4.0
 #        log_k           -32.5803
-#	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Er(OH)4-
-#	Enthalpy of formation:	-0 kcal/mol
+#         -delta_H  0                   # Not possible to calculate enthalpy of reaction  Er(OH)4-
+#         Enthalpy of formation:        -0 kcal/mol
 
 2 HPO4-2 + Er+3 = Er(PO4)2-3 + 2 H+
         -llnl_gamma 4
         log_k -3.2437
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Er(PO4)2-3
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Er(PO4)2-3
+#         Enthalpy of formation:        -0 kcal/mol
 
 2 SO4-2 + Er+3 = Er(SO4)2-
         -llnl_gamma 4
         log_k 5
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Er(SO4)2-
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Er(SO4)2-
+#         Enthalpy of formation:        -0 kcal/mol
 
 Er+3 + HAcetate = ErAcetate+2 + H+
         -llnl_gamma 4.5
         log_k -2.1184
-	-delta_H -16.4013 kJ/mol # Calculated enthalpy of reaction ErAcetate+2
-#	Enthalpy of formation:	-288.52 kcal/mol
+          -delta_H -16.4013 kJ/mol # Calculated enthalpy of reaction ErAcetate+2
+#         Enthalpy of formation:        -288.52 kcal/mol
         -analytic -1.2519e+1 1.5558e-3 -8.5344e+2 3.5918e+0 3.4888e+5
 #       -Range:  0-300
 
 HCO3- + Er+3 = ErCO3+ + H+
         -llnl_gamma 4
         log_k -2.1858
-	-delta_H 87.0188 kJ/mol # Calculated enthalpy of reaction ErCO3+
-#	Enthalpy of formation:	-312.6 kcal/mol
+          -delta_H 87.0188 kJ/mol # Calculated enthalpy of reaction ErCO3+
+#         Enthalpy of formation:        -312.6 kcal/mol
         -analytic 2.3838e+2 5.4549e-2 -6.9433e+3 -9.4373e+1 -1.0841e+2
 #       -Range:  0-300
 
 Er+3 + Cl- = ErCl+2
         -llnl_gamma 4.5
         log_k 0.3086
-	-delta_H 12.6901 kJ/mol # Calculated enthalpy of reaction ErCl+2
-#	Enthalpy of formation:	-205.4 kcal/mol
+          -delta_H 12.6901 kJ/mol # Calculated enthalpy of reaction ErCl+2
+#         Enthalpy of formation:        -205.4 kcal/mol
         -analytic 7.4113e+1 3.7462e-2 -1.53e+3 -3.2257e+1 -2.3896e+1
 #       -Range:  0-300
 
 2 Cl- + Er+3 = ErCl2+
         -llnl_gamma 4
         log_k -0.0425
-	-delta_H 15.3385 kJ/mol # Calculated enthalpy of reaction ErCl2+
-#	Enthalpy of formation:	-244.7 kcal/mol
+          -delta_H 15.3385 kJ/mol # Calculated enthalpy of reaction ErCl2+
+#         Enthalpy of formation:        -244.7 kcal/mol
         -analytic 2.0259e+2 7.8907e-2 -4.8271e+3 -8.4835e+1 -7.5382e+1
 #       -Range:  0-300
 
 3 Cl- + Er+3 = ErCl3
         -llnl_gamma 3
         log_k -0.4669
-	-delta_H 5.01662 kJ/mol # Calculated enthalpy of reaction ErCl3
-#	Enthalpy of formation:	-287.1 kcal/mol
+          -delta_H 5.01662 kJ/mol # Calculated enthalpy of reaction ErCl3
+#         Enthalpy of formation:        -287.1 kcal/mol
         -analytic 3.9721e+2 1.2757e-1 -1.0045e+4 -1.6244e+2 -1.5686e+2
 #       -Range:  0-300
 
 4 Cl- + Er+3 = ErCl4-
         -llnl_gamma 4
         log_k -0.8913
-	-delta_H -20.7861 kJ/mol # Calculated enthalpy of reaction ErCl4-
-#	Enthalpy of formation:	-333.2 kcal/mol
+          -delta_H -20.7861 kJ/mol # Calculated enthalpy of reaction ErCl4-
+#         Enthalpy of formation:        -333.2 kcal/mol
         -analytic 4.3471e+2 1.2627e-1 -1.0669e+4 -1.7677e+2 -1.666e+2
 #       -Range:  0-300
 
 F- + Er+3 = ErF+2
         -llnl_gamma 4.5
         log_k 4.7352
-	-delta_H 24.058 kJ/mol # Calculated enthalpy of reaction ErF+2
-#	Enthalpy of formation:	-242.9 kcal/mol
+          -delta_H 24.058 kJ/mol # Calculated enthalpy of reaction ErF+2
+#         Enthalpy of formation:        -242.9 kcal/mol
         -analytic 9.7079e+1 4.1707e-2 -2.6028e+3 -3.8805e+1 -4.0643e+1
 #       -Range:  0-300
 
 2 F- + Er+3 = ErF2+
         -llnl_gamma 4
         log_k 8.2976
-	-delta_H 12.9704 kJ/mol # Calculated enthalpy of reaction ErF2+
-#	Enthalpy of formation:	-325.7 kcal/mol
+          -delta_H 12.9704 kJ/mol # Calculated enthalpy of reaction ErF2+
+#         Enthalpy of formation:        -325.7 kcal/mol
         -analytic 2.2892e+2 8.3842e-2 -5.2174e+3 -9.2172e+1 -8.1481e+1
 #       -Range:  0-300
 
 3 F- + Er+3 = ErF3
         -llnl_gamma 3
         log_k 10.9071
-	-delta_H -12.3428 kJ/mol # Calculated enthalpy of reaction ErF3
-#	Enthalpy of formation:	-411.9 kcal/mol
+          -delta_H -12.3428 kJ/mol # Calculated enthalpy of reaction ErF3
+#         Enthalpy of formation:        -411.9 kcal/mol
         -analytic 4.2782e+2 1.3425e-1 -9.7064e+3 -1.7148e+2 -1.5158e+2
 #       -Range:  0-300
 
 4 F- + Er+3 = ErF4-
         -llnl_gamma 4
         log_k 13.0768
-	-delta_H -60.2496 kJ/mol # Calculated enthalpy of reaction ErF4-
-#	Enthalpy of formation:	-503.5 kcal/mol
+          -delta_H -60.2496 kJ/mol # Calculated enthalpy of reaction ErF4-
+#         Enthalpy of formation:        -503.5 kcal/mol
         -analytic 4.6524e+2 1.3372e-1 -9.1895e+3 -1.8636e+2 -1.4353e+2
 #       -Range:  0-300
 
 HPO4-2 + H+ + Er+3 = ErH2PO4+2
         -llnl_gamma 4.5
         log_k 9.4484
-	-delta_H -20.4388 kJ/mol # Calculated enthalpy of reaction ErH2PO4+2
-#	Enthalpy of formation:	-482.2 kcal/mol
+          -delta_H -20.4388 kJ/mol # Calculated enthalpy of reaction ErH2PO4+2
+#         Enthalpy of formation:        -482.2 kcal/mol
         -analytic 1.0254e+2 6.2786e-2 6.359e+2 -4.6029e+1 9.892e+0
 #       -Range:  0-300
 
 HCO3- + Er+3 = ErHCO3+2
         -llnl_gamma 4.5
         log_k 1.7724
-	-delta_H 5.01243 kJ/mol # Calculated enthalpy of reaction ErHCO3+2
-#	Enthalpy of formation:	-332.2 kcal/mol
+          -delta_H 5.01243 kJ/mol # Calculated enthalpy of reaction ErHCO3+2
+#         Enthalpy of formation:        -332.2 kcal/mol
         -analytic 3.245e+1 3.0822e-2 3.1601e+2 -1.6528e+1 4.9212e+0
 #       -Range:  0-300
 
 HPO4-2 + Er+3 = ErHPO4+
         -llnl_gamma 4
         log_k 5.9
-	-delta_H 0 # Not possible to calculate enthalpy of reaction ErHPO4+
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction ErHPO4+
+#         Enthalpy of formation:        -0 kcal/mol
 
 NO3- + Er+3 = ErNO3+2
         -llnl_gamma 4.5
         log_k 0.1415
-	-delta_H -33.7691 kJ/mol # Calculated enthalpy of reaction ErNO3+2
-#	Enthalpy of formation:	-226 kcal/mol
+          -delta_H -33.7691 kJ/mol # Calculated enthalpy of reaction ErNO3+2
+#         Enthalpy of formation:        -226 kcal/mol
         -analytic 1.0381e+1 2.471e-2 2.5752e+3 -1.0596e+1 4.0181e+1
 #       -Range:  0-300
 
 H2O + Er+3 = ErO+ + 2 H+
         -llnl_gamma 4
         log_k -15.9705
-	-delta_H 105.508 kJ/mol # Calculated enthalpy of reaction ErO+
-#	Enthalpy of formation:	-211.6 kcal/mol
+          -delta_H 105.508 kJ/mol # Calculated enthalpy of reaction ErO+
+#         Enthalpy of formation:        -211.6 kcal/mol
         -analytic 1.7556e+2 2.8655e-2 -1.3134e+4 -6.305e+1 -2.0499e+2
 #       -Range:  0-300
 
 2 H2O + Er+3 = ErO2- + 4 H+
         -llnl_gamma 4
         log_k -32.6008
-	-delta_H 266.245 kJ/mol # Calculated enthalpy of reaction ErO2-
-#	Enthalpy of formation:	-241.5 kcal/mol
+          -delta_H 266.245 kJ/mol # Calculated enthalpy of reaction ErO2-
+#         Enthalpy of formation:        -241.5 kcal/mol
         -analytic 1.4987e+2 9.1241e-3 -1.8521e+4 -4.974e+1 -2.8905e+2
 #       -Range:  0-300
 
 2 H2O + Er+3 = ErO2H + 3 H+
         -llnl_gamma 3
         log_k -24.3178
-	-delta_H 212.689 kJ/mol # Calculated enthalpy of reaction ErO2H
-#	Enthalpy of formation:	-254.3 kcal/mol
+          -delta_H 212.689 kJ/mol # Calculated enthalpy of reaction ErO2H
+#         Enthalpy of formation:        -254.3 kcal/mol
         -analytic 3.1493e+2 4.4381e-2 -2.1821e+4 -1.1287e+2 -3.4059e+2
 #       -Range:  0-300
 
 H2O + Er+3 = ErOH+2 + H+
         -llnl_gamma 4.5
         log_k -7.7609
-	-delta_H 74.5463 kJ/mol # Calculated enthalpy of reaction ErOH+2
-#	Enthalpy of formation:	-219 kcal/mol
+          -delta_H 74.5463 kJ/mol # Calculated enthalpy of reaction ErOH+2
+#         Enthalpy of formation:        -219 kcal/mol
         -analytic 5.7142e+1 1.0986e-2 -5.6684e+3 -1.9867e+1 -8.8467e+1
 #       -Range:  0-300
 
 HPO4-2 + Er+3 = ErPO4 + H+
         -llnl_gamma 3
         log_k 0.3782
-	-delta_H 0 # Not possible to calculate enthalpy of reaction ErPO4
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction ErPO4
+#         Enthalpy of formation:        -0 kcal/mol
 
 SO4-2 + Er+3 = ErSO4+
         -llnl_gamma 4
         log_k 3.5697
-	-delta_H 20.3008 kJ/mol # Calculated enthalpy of reaction ErSO4+
-#	Enthalpy of formation:	-381.048 kcal/mol
+          -delta_H 20.3008 kJ/mol # Calculated enthalpy of reaction ErSO4+
+#         Enthalpy of formation:        -381.048 kcal/mol
         -analytic 3.0363e+2 8.5667e-2 -8.9667e+3 -1.1942e+2 -1.4001e+2
 #       -Range:  0-300
 
 2 HAcetate + Eu+3 = Eu(Acetate)2+ + 2 H+
         -llnl_gamma 4
         log_k -4.6912
-	-delta_H -28.3257 kJ/mol # Calculated enthalpy of reaction Eu(Acetate)2+
-#	Enthalpy of formation:	-383.67 kcal/mol
+          -delta_H -28.3257 kJ/mol # Calculated enthalpy of reaction Eu(Acetate)2+
+#         Enthalpy of formation:        -383.67 kcal/mol
         -analytic -2.7589e+1 1.5772e-3 -1.1008e+3 7.9899e+0 5.6652e+5
 #       -Range:  0-300
 
 3 HAcetate + Eu+3 = Eu(Acetate)3 + 3 H+
         -llnl_gamma 3
         log_k -7.9824
-	-delta_H -47.3629 kJ/mol # Calculated enthalpy of reaction Eu(Acetate)3
-#	Enthalpy of formation:	-504.32 kcal/mol
+          -delta_H -47.3629 kJ/mol # Calculated enthalpy of reaction Eu(Acetate)3
+#         Enthalpy of formation:        -504.32 kcal/mol
         -analytic -3.747e+1 1.9276e-3 -1.0318e+3 9.7078e+0 7.4558e+5
 #       -Range:  0-300
 
 2 HCO3- + Eu+3 = Eu(CO3)2- + 2 H+
         -llnl_gamma 4
         log_k -8.3993
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Eu(CO3)2-
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Eu(CO3)2-
+#         Enthalpy of formation:        -0 kcal/mol
 
 3 HCO3- + Eu+3 = Eu(CO3)3-3 + 3 H+
         -llnl_gamma 4
         log_k -16.8155
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Eu(CO3)3-3
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Eu(CO3)3-3
+#         Enthalpy of formation:        -0 kcal/mol
 
 2 HPO4-2 + Eu+3 = Eu(HPO4)2-
         -llnl_gamma 4
         log_k 9.6
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Eu(HPO4)2-
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Eu(HPO4)2-
+#         Enthalpy of formation:        -0 kcal/mol
 
 # Redundant with EuO+
 #2.0000 H2O + 1.0000 Eu+++  =  Eu(OH)2+ +2.0000 H+
 #        -llnl_gamma           4.0
 #        log_k           -14.8609
-#	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Eu(OH)2+
-##	Enthalpy of formation:	-0 kcal/mol
+#         -delta_H  0                   # Not possible to calculate enthalpy of reaction  Eu(OH)2+
+##        Enthalpy of formation:        -0 kcal/mol
 
 2 H2O + HCO3- + Eu+3 = Eu(OH)2CO3- + 3 H+
         -llnl_gamma 4
         log_k -17.8462
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Eu(OH)2CO3-
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Eu(OH)2CO3-
+#         Enthalpy of formation:        -0 kcal/mol
 
 # Redundant with EuO2H
 #3.0000 H2O + 1.0000 Eu+++  =  Eu(OH)3 +3.0000 H+
 #        -llnl_gamma           3.0
 #        log_k           -24.1253
-#	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Eu(OH)3
-##	Enthalpy of formation:	-0 kcal/mol
+#         -delta_H  0                   # Not possible to calculate enthalpy of reaction  Eu(OH)3
+##        Enthalpy of formation:        -0 kcal/mol
 
 # Redundant with EuO2-
 #4.0000 H2O + 1.0000 Eu+++  =  Eu(OH)4- +4.0000 H+
 #        -llnl_gamma           4.0
 #        log_k           -36.5958
-#	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Eu(OH)4-
-##	Enthalpy of formation:	-0 kcal/mol
+#         -delta_H  0                   # Not possible to calculate enthalpy of reaction  Eu(OH)4-
+##        Enthalpy of formation:        -0 kcal/mol
 
 2 HPO4-2 + Eu+3 = Eu(PO4)2-3 + 2 H+
         -llnl_gamma 4
         log_k -3.9837
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Eu(PO4)2-3
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Eu(PO4)2-3
+#         Enthalpy of formation:        -0 kcal/mol
 
 2 SO4-2 + Eu+3 = Eu(SO4)2-
         -llnl_gamma 4
         log_k 5.4693
-	-delta_H 25.627 kJ/mol # Calculated enthalpy of reaction Eu(SO4)2-
-#	Enthalpy of formation:	-2399 kJ/mol
+          -delta_H 25.627 kJ/mol # Calculated enthalpy of reaction Eu(SO4)2-
+#         Enthalpy of formation:        -2399 kJ/mol
         -analytic 4.5178e+2 1.2285e-1 -1.34e+4 -1.7697e+2 -2.0922e+2
 #       -Range:  0-300
 
 2 H2O + 2 Eu+3 = Eu2(OH)2+4 + 2 H+
         -llnl_gamma 5.5
         log_k -6.9182
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Eu2(OH)2+4
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Eu2(OH)2+4
+#         Enthalpy of formation:        -0 kcal/mol
 
 Eu+3 + Br- = EuBr+2
         -llnl_gamma 4.5
         log_k 0.5572
-	-delta_H 0 # Not possible to calculate enthalpy of reaction EuBr+2
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction EuBr+2
+#         Enthalpy of formation:        -0 kcal/mol
 
 2 Br- + Eu+3 = EuBr2+
         -llnl_gamma 4
         log_k 0.2145
-	-delta_H 0 # Not possible to calculate enthalpy of reaction EuBr2+
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction EuBr2+
+#         Enthalpy of formation:        -0 kcal/mol
 
 Eu+3 + BrO3- = EuBrO3+2
         -llnl_gamma 4.5
         log_k 4.5823
-	-delta_H 0 # Not possible to calculate enthalpy of reaction EuBrO3+2
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction EuBrO3+2
+#         Enthalpy of formation:        -0 kcal/mol
 
 Eu+3 + HAcetate = EuAcetate+2 + H+
         -llnl_gamma 4.5
         log_k -1.9571
-	-delta_H -14.5603 kJ/mol # Calculated enthalpy of reaction EuAcetate+2
-#	Enthalpy of formation:	-264.28 kcal/mol
+          -delta_H -14.5603 kJ/mol # Calculated enthalpy of reaction EuAcetate+2
+#         Enthalpy of formation:        -264.28 kcal/mol
         -analytic -1.509e+1 1.0352e-3 -6.4435e+2 4.6225e+0 3.1649e+5
 #       -Range:  0-300
 
 HCO3- + Eu+3 = EuCO3+ + H+
         -llnl_gamma 4
         log_k -2.4057
-	-delta_H 90.7844 kJ/mol # Calculated enthalpy of reaction EuCO3+
-#	Enthalpy of formation:	-287.9 kcal/mol
+          -delta_H 90.7844 kJ/mol # Calculated enthalpy of reaction EuCO3+
+#         Enthalpy of formation:        -287.9 kcal/mol
         -analytic 2.3548e+2 5.3819e-2 -6.9908e+3 -9.3137e+1 -1.0915e+2
 #       -Range:  0-300
 
 Eu+2 + Cl- = EuCl+
         -llnl_gamma 4
         log_k 0.3819
-	-delta_H 8.50607 kJ/mol # Calculated enthalpy of reaction EuCl+
-#	Enthalpy of formation:	-164 kcal/mol
+          -delta_H 8.50607 kJ/mol # Calculated enthalpy of reaction EuCl+
+#         Enthalpy of formation:        -164 kcal/mol
         -analytic 6.8695e+1 3.7619e-2 -1.0809e+3 -3.0665e+1 -1.6887e+1
 #       -Range:  0-300
 
 Eu+3 + Cl- = EuCl+2
         -llnl_gamma 4.5
         log_k 0.3086
-	-delta_H 13.9453 kJ/mol # Calculated enthalpy of reaction EuCl+2
-#	Enthalpy of formation:	-181.3 kcal/mol
+          -delta_H 13.9453 kJ/mol # Calculated enthalpy of reaction EuCl+2
+#         Enthalpy of formation:        -181.3 kcal/mol
         -analytic 7.9275e+1 3.7878e-2 -1.7895e+3 -3.4041e+1 -2.7947e+1
 #       -Range:  0-300
 
 2 Cl- + Eu+2 = EuCl2
         -llnl_gamma 3
         log_k 1.2769
-	-delta_H 5.71534 kJ/mol # Calculated enthalpy of reaction EuCl2
-#	Enthalpy of formation:	-204.6 kcal/mol
+          -delta_H 5.71534 kJ/mol # Calculated enthalpy of reaction EuCl2
+#         Enthalpy of formation:        -204.6 kcal/mol
         -analytic 1.0474e+2 6.7132e-2 -7.0448e+2 -4.8928e+1 -1.1024e+1
 #       -Range:  0-300
 
 2 Cl- + Eu+3 = EuCl2+
         -llnl_gamma 4
         log_k -0.0425
-	-delta_H 18.6857 kJ/mol # Calculated enthalpy of reaction EuCl2+
-#	Enthalpy of formation:	-220.1 kcal/mol
+          -delta_H 18.6857 kJ/mol # Calculated enthalpy of reaction EuCl2+
+#         Enthalpy of formation:        -220.1 kcal/mol
         -analytic 2.1758e+2 8.0336e-2 -5.5499e+3 -9.0087e+1 -8.6665e+1
 #       -Range:  0-300
 
 3 Cl- + Eu+3 = EuCl3
         -llnl_gamma 3
         log_k -0.4669
-	-delta_H 11.2926 kJ/mol # Calculated enthalpy of reaction EuCl3
-#	Enthalpy of formation:	-261.8 kcal/mol
+          -delta_H 11.2926 kJ/mol # Calculated enthalpy of reaction EuCl3
+#         Enthalpy of formation:        -261.8 kcal/mol
         -analytic 4.2075e+2 1.289e-1 -1.1288e+4 -1.7043e+2 -1.7627e+2
 #       -Range:  0-300
 
 3 Cl- + Eu+2 = EuCl3-
         -llnl_gamma 4
         log_k 2.0253
-	-delta_H -3.76978 kJ/mol # Calculated enthalpy of reaction EuCl3-
-#	Enthalpy of formation:	-246.8 kcal/mol
+          -delta_H -3.76978 kJ/mol # Calculated enthalpy of reaction EuCl3-
+#         Enthalpy of formation:        -246.8 kcal/mol
         -analytic 1.1546e+1 6.4683e-2 3.7299e+3 -1.6672e+1 5.8196e+1
 #       -Range:  0-300
 
 4 Cl- + Eu+3 = EuCl4-
         -llnl_gamma 4
         log_k -0.8913
-	-delta_H -9.90771 kJ/mol # Calculated enthalpy of reaction EuCl4-
-#	Enthalpy of formation:	-306.8 kcal/mol
+          -delta_H -9.90771 kJ/mol # Calculated enthalpy of reaction EuCl4-
+#         Enthalpy of formation:        -306.8 kcal/mol
         -analytic 4.8122e+2 1.3081e-1 -1.295e+4 -1.9302e+2 -2.0222e+2
 #       -Range:  0-300
 
 4 Cl- + Eu+2 = EuCl4-2
         -llnl_gamma 4
         log_k 2.847
-	-delta_H -19.9493 kJ/mol # Calculated enthalpy of reaction EuCl4-2
-#	Enthalpy of formation:	-290.6 kcal/mol
+          -delta_H -19.9493 kJ/mol # Calculated enthalpy of reaction EuCl4-2
+#         Enthalpy of formation:        -290.6 kcal/mol
         -analytic -1.2842e+2 5.0789e-2 9.8815e+3 3.3565e+1 1.5423e+2
 #       -Range:  0-300
 
 F- + Eu+2 = EuF+
         -llnl_gamma 4
         log_k -1.3487
-	-delta_H 16.9452 kJ/mol # Calculated enthalpy of reaction EuF+
-#	Enthalpy of formation:	-202.2 kcal/mol
+          -delta_H 16.9452 kJ/mol # Calculated enthalpy of reaction EuF+
+#         Enthalpy of formation:        -202.2 kcal/mol
         -analytic 6.2412e+1 3.5839e-2 -1.366e+3 -2.8223e+1 -2.1333e+1
 #       -Range:  0-300
 
 F- + Eu+3 = EuF+2
         -llnl_gamma 4.5
         log_k 4.442
-	-delta_H 23.6396 kJ/mol # Calculated enthalpy of reaction EuF+2
-#	Enthalpy of formation:	-219.2 kcal/mol
+          -delta_H 23.6396 kJ/mol # Calculated enthalpy of reaction EuF+2
+#         Enthalpy of formation:        -219.2 kcal/mol
         -analytic 1.0063e+2 4.1834e-2 -2.7355e+3 -4.0195e+1 -4.2714e+1
 #       -Range:  0-300
 
 2 F- + Eu+2 = EuF2
         -llnl_gamma 3
         log_k -2.0378
-	-delta_H 17.5728 kJ/mol # Calculated enthalpy of reaction EuF2
-#	Enthalpy of formation:	-282.2 kcal/mol
+          -delta_H 17.5728 kJ/mol # Calculated enthalpy of reaction EuF2
+#         Enthalpy of formation:        -282.2 kcal/mol
         -analytic 1.2065e+2 7.1705e-2 -1.7998e+3 -5.576e+1 -2.8121e+1
 #       -Range:  0-300
 
 2 F- + Eu+3 = EuF2+
         -llnl_gamma 4
         log_k 7.7112
-	-delta_H 13.8072 kJ/mol # Calculated enthalpy of reaction EuF2+
-#	Enthalpy of formation:	-301.7 kcal/mol
+          -delta_H 13.8072 kJ/mol # Calculated enthalpy of reaction EuF2+
+#         Enthalpy of formation:        -301.7 kcal/mol
         -analytic 2.4099e+2 8.4714e-2 -5.7702e+3 -9.664e+1 -9.0109e+1
 #       -Range:  0-300
 
 3 F- + Eu+3 = EuF3
         -llnl_gamma 3
         log_k 10.1741
-	-delta_H -8.9956 kJ/mol # Calculated enthalpy of reaction EuF3
-#	Enthalpy of formation:	-387.3 kcal/mol
+          -delta_H -8.9956 kJ/mol # Calculated enthalpy of reaction EuF3
+#         Enthalpy of formation:        -387.3 kcal/mol
         -analytic 4.5022e+2 1.356e-1 -1.0801e+4 -1.7951e+2 -1.6867e+2
 #       -Range:  0-300
 
 3 F- + Eu+2 = EuF3-
         -llnl_gamma 4
         log_k -2.5069
-	-delta_H 3.5564 kJ/mol # Calculated enthalpy of reaction EuF3-
-#	Enthalpy of formation:	-365.7 kcal/mol
+          -delta_H 3.5564 kJ/mol # Calculated enthalpy of reaction EuF3-
+#         Enthalpy of formation:        -365.7 kcal/mol
         -analytic -2.8441e+1 5.5972e-2 4.4573e+3 -2.2782e+0 6.9558e+1
 #       -Range:  0-300
 
 4 F- + Eu+3 = EuF4-
         -llnl_gamma 4
         log_k 12.1239
-	-delta_H -52.3 kJ/mol # Calculated enthalpy of reaction EuF4-
-#	Enthalpy of formation:	-477.8 kcal/mol
+          -delta_H -52.3 kJ/mol # Calculated enthalpy of reaction EuF4-
+#         Enthalpy of formation:        -477.8 kcal/mol
         -analytic 5.0246e+2 1.3629e-1 -1.1092e+4 -1.9952e+2 -1.7323e+2
 #       -Range:  0-300
 
 4 F- + Eu+2 = EuF4-2
         -llnl_gamma 4
         log_k -2.8294
-	-delta_H -37.656 kJ/mol # Calculated enthalpy of reaction EuF4-2
-#	Enthalpy of formation:	-455.7 kcal/mol
+          -delta_H -37.656 kJ/mol # Calculated enthalpy of reaction EuF4-2
+#         Enthalpy of formation:        -455.7 kcal/mol
         -analytic -1.873e+2 3.9237e-2 1.2303e+4 5.3179e+1 1.9204e+2
 #       -Range:  0-300
 
 HPO4-2 + H+ + Eu+3 = EuH2PO4+2
         -llnl_gamma 4.5
         log_k 9.4484
-	-delta_H -17.0916 kJ/mol # Calculated enthalpy of reaction EuH2PO4+2
-#	Enthalpy of formation:	-457.6 kcal/mol
+          -delta_H -17.0916 kJ/mol # Calculated enthalpy of reaction EuH2PO4+2
+#         Enthalpy of formation:        -457.6 kcal/mol
         -analytic 1.0873e+2 6.3416e-2 2.7202e+2 -4.8113e+1 4.2122e+0
 #       -Range:  0-300
 
 HCO3- + Eu+3 = EuHCO3+2
         -llnl_gamma 4.5
         log_k 1.6258
-	-delta_H 8.77803 kJ/mol # Calculated enthalpy of reaction EuHCO3+2
-#	Enthalpy of formation:	-307.5 kcal/mol
+          -delta_H 8.77803 kJ/mol # Calculated enthalpy of reaction EuHCO3+2
+#         Enthalpy of formation:        -307.5 kcal/mol
         -analytic 3.9266e+1 3.1608e-2 -9.8731e+1 -1.8875e+1 -1.5524e+0
 #       -Range:  0-300
 
 HPO4-2 + Eu+3 = EuHPO4+
         -llnl_gamma 4
         log_k 5.7
-	-delta_H 0 # Not possible to calculate enthalpy of reaction EuHPO4+
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction EuHPO4+
+#         Enthalpy of formation:        -0 kcal/mol
 
 IO3- + Eu+3 = EuIO3+2
         -llnl_gamma 4.5
         log_k 2.156
-	-delta_H 11.8314 kJ/mol # Calculated enthalpy of reaction EuIO3+2
-#	Enthalpy of formation:	-814.927 kJ/mol
+          -delta_H 11.8314 kJ/mol # Calculated enthalpy of reaction EuIO3+2
+#         Enthalpy of formation:        -814.927 kJ/mol
         -analytic 1.497e+2 4.7369e-2 -4.1559e+3 -5.9687e+1 -6.4893e+1
 #       -Range:  0-300
 
 NO3- + Eu+3 = EuNO3+2
         -llnl_gamma 4.5
         log_k 0.8745
-	-delta_H -32.0955 kJ/mol # Calculated enthalpy of reaction EuNO3+2
-#	Enthalpy of formation:	-201.8 kcal/mol
+          -delta_H -32.0955 kJ/mol # Calculated enthalpy of reaction EuNO3+2
+#         Enthalpy of formation:        -201.8 kcal/mol
         -analytic 1.7398e+1 2.5467e-2 2.2683e+3 -1.281e+1 3.5389e+1
 #       -Range:  0-300
 
 H2O + Eu+3 = EuO+ + 2 H+
         -llnl_gamma 4
         log_k -16.337
-	-delta_H 110.947 kJ/mol # Calculated enthalpy of reaction EuO+
-#	Enthalpy of formation:	-186.5 kcal/mol
+          -delta_H 110.947 kJ/mol # Calculated enthalpy of reaction EuO+
+#         Enthalpy of formation:        -186.5 kcal/mol
         -analytic 1.8876e+2 3.0194e-2 -1.3836e+4 -6.777e+1 -2.1595e+2
 #       -Range:  0-300
 
 2 H2O + Eu+3 = EuO2- + 4 H+
         -llnl_gamma 4
         log_k -34.5066
-	-delta_H 281.307 kJ/mol # Calculated enthalpy of reaction EuO2-
-#	Enthalpy of formation:	-214.1 kcal/mol
+          -delta_H 281.307 kJ/mol # Calculated enthalpy of reaction EuO2-
+#         Enthalpy of formation:        -214.1 kcal/mol
         -analytic 7.5244e+1 3.7089e-4 -1.3587e+4 -2.3859e+1 -4.6713e+5
 #       -Range:  0-300
 
 2 H2O + Eu+3 = EuO2H + 3 H+
         -llnl_gamma 3
         log_k -25.4173
-	-delta_H 222.313 kJ/mol # Calculated enthalpy of reaction EuO2H
-#	Enthalpy of formation:	-228.2 kcal/mol
+          -delta_H 222.313 kJ/mol # Calculated enthalpy of reaction EuO2H
+#         Enthalpy of formation:        -228.2 kcal/mol
         -analytic 3.6754e+2 5.3868e-2 -2.4034e+4 -1.3272e+2 -3.7514e+2
 #       -Range:  0-300
 
 2 HCO3- + H2O + Eu+3 = EuOH(CO3)2-2 + 3 H+
         -llnl_gamma 4
         log_k -15.176
-	-delta_H 0 # Not possible to calculate enthalpy of reaction EuOH(CO3)2-2
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction EuOH(CO3)2-2
+#         Enthalpy of formation:        -0 kcal/mol
 
 H2O + Eu+3 = EuOH+2 + H+
         -llnl_gamma 4.5
         log_k -7.9075
-	-delta_H 78.0065 kJ/mol # Calculated enthalpy of reaction EuOH+2
-#	Enthalpy of formation:	-194.373 kcal/mol
+          -delta_H 78.0065 kJ/mol # Calculated enthalpy of reaction EuOH+2
+#         Enthalpy of formation:        -194.373 kcal/mol
         -analytic 6.7691e+1 1.2066e-2 -6.1871e+3 -2.3617e+1 -9.6563e+1
 #       -Range:  0-300
 
 HCO3- + H2O + Eu+3 = EuOHCO3 + 2 H+
         -llnl_gamma 3
         log_k -8.4941
-	-delta_H 0 # Not possible to calculate enthalpy of reaction EuOHCO3
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction EuOHCO3
+#         Enthalpy of formation:        -0 kcal/mol
 
 HPO4-2 + Eu+3 = EuPO4 + H+
         -llnl_gamma 3
         log_k -0.1218
-	-delta_H 0 # Not possible to calculate enthalpy of reaction EuPO4
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction EuPO4
+#         Enthalpy of formation:        -0 kcal/mol
 
 SO4-2 + Eu+3 = EuSO4+
         -llnl_gamma 4
         log_k 3.643
-	-delta_H 62.3416 kJ/mol # Calculated enthalpy of reaction EuSO4+
-#	Enthalpy of formation:	-347.2 kcal/mol
+          -delta_H 62.3416 kJ/mol # Calculated enthalpy of reaction EuSO4+
+#         Enthalpy of formation:        -347.2 kcal/mol
         -analytic 3.0587e+2 8.6208e-2 -9.0387e+3 -1.2026e+2 -1.4113e+2
 #       -Range:  0-300
 
 2 HAcetate + Fe+2 = Fe(Acetate)2 + 2 H+
         -llnl_gamma 3
         log_k -7.0295
-	-delta_H -20.2924 kJ/mol # Calculated enthalpy of reaction Fe(Acetate)2
-#	Enthalpy of formation:	-259.1 kcal/mol
+          -delta_H -20.2924 kJ/mol # Calculated enthalpy of reaction Fe(Acetate)2
+#         Enthalpy of formation:        -259.1 kcal/mol
         -analytic -2.9862e+1 1.3901e-3 -1.6908e+3 8.6283e+0 6.0125e+5
 #       -Range:  0-300
 
 2 H2O + Fe+2 = Fe(OH)2 + 2 H+
         -llnl_gamma 3
         log_k -20.6
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Fe(OH)2
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Fe(OH)2
+#         Enthalpy of formation:        -0 kcal/mol
 
 2 H2O + Fe+3 = Fe(OH)2+ + 2 H+
         -llnl_gamma 4
         log_k -5.67
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Fe(OH)2+
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Fe(OH)2+
+#         Enthalpy of formation:        -0 kcal/mol
 
 3 H2O + Fe+3 = Fe(OH)3 + 3 H+
         -llnl_gamma 3
         log_k -12
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Fe(OH)3
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Fe(OH)3
+#         Enthalpy of formation:        -0 kcal/mol
 
 3 H2O + Fe+2 = Fe(OH)3- + 3 H+
         -llnl_gamma 4
         log_k -31
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Fe(OH)3-
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Fe(OH)3-
+#         Enthalpy of formation:        -0 kcal/mol
 
 4 H2O + Fe+3 = Fe(OH)4- + 4 H+
         -llnl_gamma 4
         log_k -21.6
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Fe(OH)4-
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Fe(OH)4-
+#         Enthalpy of formation:        -0 kcal/mol
 
 4 H2O + Fe+2 = Fe(OH)4-2 + 4 H+
         -llnl_gamma 4
         log_k -46
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Fe(OH)4-2
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Fe(OH)4-2
+#         Enthalpy of formation:        -0 kcal/mol
 
 2 SO4-2 + Fe+3 = Fe(SO4)2-
         -llnl_gamma 4
         log_k 3.2137
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Fe(SO4)2-
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Fe(SO4)2-
+#         Enthalpy of formation:        -0 kcal/mol
 
 2 H2O + 2 Fe+3 = Fe2(OH)2+4 + 2 H+
         -llnl_gamma 5.5
         log_k -2.95
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Fe2(OH)2+4
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Fe2(OH)2+4
+#         Enthalpy of formation:        -0 kcal/mol
 
 4 H2O + 3 Fe+3 = Fe3(OH)4+5 + 4 H+
         -llnl_gamma 6
         log_k -6.3
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Fe3(OH)4+5
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Fe3(OH)4+5
+#         Enthalpy of formation:        -0 kcal/mol
 
 Fe+2 + HAcetate = FeAcetate+ + H+
         -llnl_gamma 4
         log_k -3.4671
-	-delta_H -3.80744 kJ/mol # Calculated enthalpy of reaction FeAcetate+
-#	Enthalpy of formation:	-139.06 kcal/mol
+          -delta_H -3.80744 kJ/mol # Calculated enthalpy of reaction FeAcetate+
+#         Enthalpy of formation:        -139.06 kcal/mol
         -analytic -1.3781e+1 9.6253e-4 -7.531e+2 4.0135e+0 2.3416e+5
 #       -Range:  0-300
 
 HCO3- + Fe+2 = FeCO3 + H+
         -llnl_gamma 3
         log_k -5.5988
-	-delta_H 0 # Not possible to calculate enthalpy of reaction FeCO3
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction FeCO3
+#         Enthalpy of formation:        -0 kcal/mol
 
 HCO3- + Fe+3 = FeCO3+ + H+
         -llnl_gamma 4
         log_k -0.6088
-	-delta_H -50.208 kJ/mol # Calculated enthalpy of reaction FeCO3+
-#	Enthalpy of formation:	-188.748 kcal/mol
+          -delta_H -50.208 kJ/mol # Calculated enthalpy of reaction FeCO3+
+#         Enthalpy of formation:        -188.748 kcal/mol
         -analytic 1.71e+2 8.0413e-2 -4.3217e+2 -7.8449e+1 -6.7948e+0
 #       -Range:  0-300
 
 Fe+2 + Cl- = FeCl+
         -llnl_gamma 4
         log_k -0.1605
-	-delta_H 3.02503 kJ/mol # Calculated enthalpy of reaction FeCl+
-#	Enthalpy of formation:	-61.26 kcal/mol
+          -delta_H 3.02503 kJ/mol # Calculated enthalpy of reaction FeCl+
+#         Enthalpy of formation:        -61.26 kcal/mol
         -analytic 8.2435e+1 3.7755e-2 -1.4765e+3 -3.5918e+1 -2.3064e+1
 #       -Range:  0-300
 
 Fe+3 + Cl- = FeCl+2
         -llnl_gamma 4.5
         log_k -0.8108
-	-delta_H 36.6421 kJ/mol # Calculated enthalpy of reaction FeCl+2
-#	Enthalpy of formation:	-180.018 kJ/mol
+          -delta_H 36.6421 kJ/mol # Calculated enthalpy of reaction FeCl+2
+#         Enthalpy of formation:        -180.018 kJ/mol
         -analytic 1.6186e+2 5.9436e-2 -5.1913e+3 -6.5852e+1 -8.1053e+1
 #       -Range:  0-300
 
 2 Cl- + Fe+2 = FeCl2
         -llnl_gamma 3
         log_k -2.4541
-	-delta_H 6.46846 kJ/mol # Calculated enthalpy of reaction FeCl2
-#	Enthalpy of formation:	-100.37 kcal/mol
+          -delta_H 6.46846 kJ/mol # Calculated enthalpy of reaction FeCl2
+#         Enthalpy of formation:        -100.37 kcal/mol
         -analytic 1.9171e+2 7.807e-2 -4.1048e+3 -8.2292e+1 -6.4108e+1
 #       -Range:  0-300
 
 2 Cl- + Fe+3 = FeCl2+
         -llnl_gamma 4
         log_k 2.13
-	-delta_H 0 # Not possible to calculate enthalpy of reaction FeCl2+
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction FeCl2+
+#         Enthalpy of formation:        -0 kcal/mol
 
 4 Cl- + Fe+3 = FeCl4-
         -llnl_gamma 4
         log_k -0.79
-	-delta_H 0 # Not possible to calculate enthalpy of reaction FeCl4-
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction FeCl4-
+#         Enthalpy of formation:        -0 kcal/mol
 
 4 Cl- + Fe+2 = FeCl4-2
         -llnl_gamma 4
         log_k -1.9
-	-delta_H 0 # Not possible to calculate enthalpy of reaction FeCl4-2
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction FeCl4-2
+#         Enthalpy of formation:        -0 kcal/mol
         -analytic -2.4108e+2 -6.0086e-3 9.7979e+3 8.4084e+1 1.5296e+2
 #       -Range:  0-300
 
 Fe+2 + F- = FeF+
         -llnl_gamma 4
         log_k 1.36
-	-delta_H 0 # Not possible to calculate enthalpy of reaction FeF+
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction FeF+
+#         Enthalpy of formation:        -0 kcal/mol
 
 Fe+3 + F- = FeF+2
         -llnl_gamma 4.5
         log_k 4.1365
-	-delta_H 14.327 kJ/mol # Calculated enthalpy of reaction FeF+2
-#	Enthalpy of formation:	-370.601 kJ/mol
+          -delta_H 14.327 kJ/mol # Calculated enthalpy of reaction FeF+2
+#         Enthalpy of formation:        -370.601 kJ/mol
         -analytic 1.7546e+2 6.3754e-2 -4.3166e+3 -7.1052e+1 -6.7408e+1
 #       -Range:  0-300
 
 2 F- + Fe+3 = FeF2+
         -llnl_gamma 4
         log_k 8.3498
-	-delta_H 23.9776 kJ/mol # Calculated enthalpy of reaction FeF2+
-#	Enthalpy of formation:	-696.298 kJ/mol
+          -delta_H 23.9776 kJ/mol # Calculated enthalpy of reaction FeF2+
+#         Enthalpy of formation:        -696.298 kJ/mol
         -analytic 2.908e+2 1.0393e-1 -7.2118e+3 -1.1688e+2 -1.1262e+2
 #       -Range:  0-300
 
 HPO4-2 + H+ + Fe+2 = FeH2PO4+
         -llnl_gamma 4
         log_k 2.7
-	-delta_H 0 # Not possible to calculate enthalpy of reaction FeH2PO4+
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction FeH2PO4+
+#         Enthalpy of formation:        -0 kcal/mol
 
 HPO4-2 + H+ + Fe+3 = FeH2PO4+2
         -llnl_gamma 4.5
         log_k 4.17
-	-delta_H 0 # Not possible to calculate enthalpy of reaction FeH2PO4+2
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction FeH2PO4+2
+#         Enthalpy of formation:        -0 kcal/mol
 
 HCO3- + Fe+2 = FeHCO3+
         -llnl_gamma 4
         log_k 2.72
-	-delta_H 0 # Not possible to calculate enthalpy of reaction FeHCO3+
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction FeHCO3+
+#         Enthalpy of formation:        -0 kcal/mol
 
 HPO4-2 + Fe+2 = FeHPO4
         -llnl_gamma 3
         log_k 3.6
-	-delta_H 0 # Not possible to calculate enthalpy of reaction FeHPO4
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction FeHPO4
+#         Enthalpy of formation:        -0 kcal/mol
 
 HPO4-2 + Fe+3 = FeHPO4+
         -llnl_gamma 4
         log_k 10.18
-	-delta_H 0 # Not possible to calculate enthalpy of reaction FeHPO4+
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction FeHPO4+
+#         Enthalpy of formation:        -0 kcal/mol
 
 NO2- + Fe+3 = FeNO2+2
         -llnl_gamma 4.5
         log_k 3.15
-	-delta_H 0 # Not possible to calculate enthalpy of reaction FeNO2+2
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction FeNO2+2
+#         Enthalpy of formation:        -0 kcal/mol
 
 NO3- + Fe+3 = FeNO3+2
         -llnl_gamma 4.5
         log_k 1
-	-delta_H 0 # Not possible to calculate enthalpy of reaction FeNO3+2
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction FeNO3+2
+#         Enthalpy of formation:        -0 kcal/mol
 
 H2O + Fe+2 = FeOH+ + H+
         -llnl_gamma 4
         log_k -9.5
-	-delta_H 0 # Not possible to calculate enthalpy of reaction FeOH+
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction FeOH+
+#         Enthalpy of formation:        -0 kcal/mol
 
 H2O + Fe+3 = FeOH+2 + H+
         -llnl_gamma 4.5
         log_k -2.19
-	-delta_H 0 # Not possible to calculate enthalpy of reaction FeOH+2
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction FeOH+2
+#         Enthalpy of formation:        -0 kcal/mol
 
 HPO4-2 + Fe+2 = FePO4- + H+
         -llnl_gamma 4
         log_k -4.3918
-	-delta_H 0 # Not possible to calculate enthalpy of reaction FePO4-
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction FePO4-
+#         Enthalpy of formation:        -0 kcal/mol
 
 SO4-2 + Fe+2 = FeSO4
         -llnl_gamma 3
         log_k 2.2
-	-delta_H 0 # Not possible to calculate enthalpy of reaction FeSO4
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction FeSO4
+#         Enthalpy of formation:        -0 kcal/mol
 
 SO4-2 + Fe+3 = FeSO4+
         -llnl_gamma 4
         log_k 1.9276
-	-delta_H 27.181 kJ/mol # Calculated enthalpy of reaction FeSO4+
-#	Enthalpy of formation:	-932.001 kJ/mol
+          -delta_H 27.181 kJ/mol # Calculated enthalpy of reaction FeSO4+
+#         Enthalpy of formation:        -932.001 kJ/mol
         -analytic 2.5178e+2 1.008e-1 -6.0977e+3 -1.0483e+2 -9.5223e+1
 #       -Range:  0-300
 
 2 HAcetate + Gd+3 = Gd(Acetate)2+ + 2 H+
         -llnl_gamma 4
         log_k -4.9625
-	-delta_H -22.3426 kJ/mol # Calculated enthalpy of reaction Gd(Acetate)2+
-#	Enthalpy of formation:	-401.74 kcal/mol
+          -delta_H -22.3426 kJ/mol # Calculated enthalpy of reaction Gd(Acetate)2+
+#         Enthalpy of formation:        -401.74 kcal/mol
         -analytic -4.3124e+1 1.2995e-4 -4.3494e+2 1.3677e+1 5.1224e+5
 #       -Range:  0-300
 
 3 HAcetate + Gd+3 = Gd(Acetate)3 + 3 H+
         -llnl_gamma 3
         log_k -8.3489
-	-delta_H -37.9907 kJ/mol # Calculated enthalpy of reaction Gd(Acetate)3
-#	Enthalpy of formation:	-521.58 kcal/mol
+          -delta_H -37.9907 kJ/mol # Calculated enthalpy of reaction Gd(Acetate)3
+#         Enthalpy of formation:        -521.58 kcal/mol
         -analytic -8.8296e+1 -5.0939e-3 1.2268e+3 2.8513e+1 6.0745e+5
 #       -Range:  0-300
 
 2 HCO3- + Gd+3 = Gd(CO3)2- + 2 H+
         -llnl_gamma 4
         log_k -7.5576
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Gd(CO3)2-
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Gd(CO3)2-
+#         Enthalpy of formation:        -0 kcal/mol
 
 2 HPO4-2 + Gd+3 = Gd(HPO4)2-
         -llnl_gamma 4
         log_k 9.6
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Gd(HPO4)2-
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Gd(HPO4)2-
+#         Enthalpy of formation:        -0 kcal/mol
 
 # Redundant with GdO2-
 #4.0000 H2O + 1.0000 Gd+++  =  Gd(OH)4- +4.0000 H+
 #        -llnl_gamma           4.0
 #        log_k           -33.8803
-#	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Gd(OH)4-
-##	Enthalpy of formation:	-0 kcal/mol
+#         -delta_H  0                   # Not possible to calculate enthalpy of reaction  Gd(OH)4-
+##        Enthalpy of formation:        -0 kcal/mol
 
 2 HPO4-2 + Gd+3 = Gd(PO4)2-3 + 2 H+
         -llnl_gamma 4
         log_k -3.9437
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Gd(PO4)2-3
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Gd(PO4)2-3
+#         Enthalpy of formation:        -0 kcal/mol
 
 2 SO4-2 + Gd+3 = Gd(SO4)2-
         -llnl_gamma 4
         log_k 5.1
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Gd(SO4)2-
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Gd(SO4)2-
+#         Enthalpy of formation:        -0 kcal/mol
 
 Gd+3 + HAcetate = GdAcetate+2 + H+
         -llnl_gamma 4.5
         log_k -2.1037
-	-delta_H -11.7152 kJ/mol # Calculated enthalpy of reaction GdAcetate+2
-#	Enthalpy of formation:	-283.1 kcal/mol
+          -delta_H -11.7152 kJ/mol # Calculated enthalpy of reaction GdAcetate+2
+#         Enthalpy of formation:        -283.1 kcal/mol
         -analytic -1.4118e+1 1.666e-3 -7.5206e+2 4.2614e+0 3.1187e+5
 #       -Range:  0-300
 
 HCO3- + Gd+3 = GdCO3+ + H+
         -llnl_gamma 4
         log_k -2.479
-	-delta_H 89.9476 kJ/mol # Calculated enthalpy of reaction GdCO3+
-#	Enthalpy of formation:	-307.6 kcal/mol
+          -delta_H 89.9476 kJ/mol # Calculated enthalpy of reaction GdCO3+
+#         Enthalpy of formation:        -307.6 kcal/mol
         -analytic 2.3628e+2 5.41e-2 -7.0746e+3 -9.3413e+1 -1.1046e+2
 #       -Range:  0-300
 
 Gd+3 + Cl- = GdCl+2
         -llnl_gamma 4.5
         log_k 0.3086
-	-delta_H 14.7821 kJ/mol # Calculated enthalpy of reaction GdCl+2
-#	Enthalpy of formation:	-200.6 kcal/mol
+          -delta_H 14.7821 kJ/mol # Calculated enthalpy of reaction GdCl+2
+#         Enthalpy of formation:        -200.6 kcal/mol
         -analytic 8.075e+1 3.8524e-2 -1.8591e+3 -3.4621e+1 -2.9034e+1
 #       -Range:  0-300
 
 2 Cl- + Gd+3 = GdCl2+
         -llnl_gamma 4
         log_k -0.0425
-	-delta_H 21.1961 kJ/mol # Calculated enthalpy of reaction GdCl2+
-#	Enthalpy of formation:	-239 kcal/mol
+          -delta_H 21.1961 kJ/mol # Calculated enthalpy of reaction GdCl2+
+#         Enthalpy of formation:        -239 kcal/mol
         -analytic 2.1754e+2 8.0996e-2 -5.6121e+3 -9.0067e+1 -8.7635e+1
 #       -Range:  0-300
 
 3 Cl- + Gd+3 = GdCl3
         -llnl_gamma 3
         log_k -0.4669
-	-delta_H 15.895 kJ/mol # Calculated enthalpy of reaction GdCl3
-#	Enthalpy of formation:	-280.2 kcal/mol
+          -delta_H 15.895 kJ/mol # Calculated enthalpy of reaction GdCl3
+#         Enthalpy of formation:        -280.2 kcal/mol
         -analytic 4.1398e+2 1.2829e-1 -1.123e+4 -1.677e+2 -1.7535e+2
 #       -Range:  0-300
 
 4 Cl- + Gd+3 = GdCl4-
         -llnl_gamma 4
         log_k -0.8913
-	-delta_H -1.53971 kJ/mol # Calculated enthalpy of reaction GdCl4-
-#	Enthalpy of formation:	-324.3 kcal/mol
+          -delta_H -1.53971 kJ/mol # Calculated enthalpy of reaction GdCl4-
+#         Enthalpy of formation:        -324.3 kcal/mol
         -analytic 4.7684e+2 1.3157e-1 -1.3068e+4 -1.9118e+2 -2.0405e+2
 #       -Range:  0-300
 
 Gd+3 + F- = GdF+2
         -llnl_gamma 4.5
         log_k 4.5886
-	-delta_H 21.1292 kJ/mol # Calculated enthalpy of reaction GdF+2
-#	Enthalpy of formation:	-239.3 kcal/mol
+          -delta_H 21.1292 kJ/mol # Calculated enthalpy of reaction GdF+2
+#         Enthalpy of formation:        -239.3 kcal/mol
         -analytic 1.006e+2 4.2181e-2 -2.6024e+3 -4.0347e+1 -4.0637e+1
 #       -Range:  0-300
 
 2 F- + Gd+3 = GdF2+
         -llnl_gamma 4
         log_k 7.9311
-	-delta_H 11.2968 kJ/mol # Calculated enthalpy of reaction GdF2+
-#	Enthalpy of formation:	-321.8 kcal/mol
+          -delta_H 11.2968 kJ/mol # Calculated enthalpy of reaction GdF2+
+#         Enthalpy of formation:        -321.8 kcal/mol
         -analytic 2.3793e+2 8.4732e-2 -5.495e+3 -9.5689e+1 -8.5815e+1
 #       -Range:  0-300
 
 3 F- + Gd+3 = GdF3
         -llnl_gamma 3
         log_k 10.4673
-	-delta_H -11.506 kJ/mol # Calculated enthalpy of reaction GdF3
-#	Enthalpy of formation:	-407.4 kcal/mol
+          -delta_H -11.506 kJ/mol # Calculated enthalpy of reaction GdF3
+#         Enthalpy of formation:        -407.4 kcal/mol
         -analytic 4.4257e+2 1.35e-1 -1.0377e+4 -1.768e+2 -1.6205e+2
 #       -Range:  0-300
 
 4 F- + Gd+3 = GdF4-
         -llnl_gamma 4
         log_k 12.4904
-	-delta_H -52.3 kJ/mol # Calculated enthalpy of reaction GdF4-
-#	Enthalpy of formation:	-497.3 kcal/mol
+          -delta_H -52.3 kJ/mol # Calculated enthalpy of reaction GdF4-
+#         Enthalpy of formation:        -497.3 kcal/mol
         -analytic 4.9026e+2 1.3534e-1 -1.0586e+4 -1.9501e+2 -1.6533e+2
 #       -Range:  0-300
 
 HPO4-2 + H+ + Gd+3 = GdH2PO4+2
         -llnl_gamma 4.5
         log_k 9.4484
-	-delta_H -14.9996 kJ/mol # Calculated enthalpy of reaction GdH2PO4+2
-#	Enthalpy of formation:	-476.6 kcal/mol
+          -delta_H -14.9996 kJ/mol # Calculated enthalpy of reaction GdH2PO4+2
+#         Enthalpy of formation:        -476.6 kcal/mol
         -analytic 1.1058e+2 6.4124e-2 1.3451e+2 -4.8758e+1 2.066e+0
 #       -Range:  0-300
 
 HCO3- + Gd+3 = GdHCO3+2
         -llnl_gamma 4.5
         log_k 1.6991
-	-delta_H 10.0332 kJ/mol # Calculated enthalpy of reaction GdHCO3+2
-#	Enthalpy of formation:	-326.7 kcal/mol
+          -delta_H 10.0332 kJ/mol # Calculated enthalpy of reaction GdHCO3+2
+#         Enthalpy of formation:        -326.7 kcal/mol
         -analytic 4.1973e+1 3.2521e-2 -2.3475e+2 -1.9864e+1 -3.6757e+0
 #       -Range:  0-300
 
 HPO4-2 + Gd+3 = GdHPO4+
         -llnl_gamma 4
         log_k -185.109
-	-delta_H 0 # Not possible to calculate enthalpy of reaction GdHPO4+
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction GdHPO4+
+#         Enthalpy of formation:        -0 kcal/mol
 
 NO3- + Gd+3 = GdNO3+2
         -llnl_gamma 4.5
         log_k 0.4347
-	-delta_H -25.8195 kJ/mol # Calculated enthalpy of reaction GdNO3+2
-#	Enthalpy of formation:	-219.8 kcal/mol
+          -delta_H -25.8195 kJ/mol # Calculated enthalpy of reaction GdNO3+2
+#         Enthalpy of formation:        -219.8 kcal/mol
         -analytic 2.0253e+1 2.6372e-2 1.8785e+3 -1.3723e+1 2.9306e+1
 #       -Range:  0-300
 
 H2O + Gd+3 = GdO+ + 2 H+
         -llnl_gamma 4
         log_k -16.337
-	-delta_H 113.039 kJ/mol # Calculated enthalpy of reaction GdO+
-#	Enthalpy of formation:	-205.5 kcal/mol
+          -delta_H 113.039 kJ/mol # Calculated enthalpy of reaction GdO+
+#         Enthalpy of formation:        -205.5 kcal/mol
         -analytic 2.0599e+2 3.2521e-2 -1.4547e+4 -7.4048e+1 -2.2705e+2
 #       -Range:  0-300
 
 2 H2O + Gd+3 = GdO2- + 4 H+
         -llnl_gamma 4
         log_k -34.4333
-	-delta_H 283.817 kJ/mol # Calculated enthalpy of reaction GdO2-
-#	Enthalpy of formation:	-233 kcal/mol
+          -delta_H 283.817 kJ/mol # Calculated enthalpy of reaction GdO2-
+#         Enthalpy of formation:        -233 kcal/mol
         -analytic 1.2067e+2 6.6276e-3 -1.5531e+4 -4.0448e+1 -4.3587e+5
 #       -Range:  0-300
 
 2 H2O + Gd+3 = GdO2H + 3 H+
         -llnl_gamma 3
         log_k -25.2707
-	-delta_H 224.405 kJ/mol # Calculated enthalpy of reaction GdO2H
-#	Enthalpy of formation:	-247.2 kcal/mol
+          -delta_H 224.405 kJ/mol # Calculated enthalpy of reaction GdO2H
+#         Enthalpy of formation:        -247.2 kcal/mol
         -analytic 3.6324e+2 4.7938e-2 -2.4275e+4 -1.2988e+2 -3.7889e+2
 #       -Range:  0-300
 
 H2O + Gd+3 = GdOH+2 + H+
         -llnl_gamma 4.5
         log_k -7.9075
-	-delta_H 79.9855 kJ/mol # Calculated enthalpy of reaction GdOH+2
-#	Enthalpy of formation:	-213.4 kcal/mol
+          -delta_H 79.9855 kJ/mol # Calculated enthalpy of reaction GdOH+2
+#         Enthalpy of formation:        -213.4 kcal/mol
         -analytic 8.3265e+1 1.4153e-2 -6.8229e+3 -2.9301e+1 -1.0649e+2
 #       -Range:  0-300
 
 HPO4-2 + Gd+3 = GdPO4 + H+
         -llnl_gamma 3
         log_k -0.1218
-	-delta_H 0 # Not possible to calculate enthalpy of reaction GdPO4
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction GdPO4
+#         Enthalpy of formation:        -0 kcal/mol
 
 SO4-2 + Gd+3 = GdSO4+
         -llnl_gamma 4
         log_k -3.687
-	-delta_H 20.0832 kJ/mol # Calculated enthalpy of reaction GdSO4+
-#	Enthalpy of formation:	-376.8 kcal/mol
+          -delta_H 20.0832 kJ/mol # Calculated enthalpy of reaction GdSO4+
+#         Enthalpy of formation:        -376.8 kcal/mol
         -analytic 3.0783e+2 8.6798e-2 -1.1246e+4 -1.2109e+2 -1.7557e+2
 #       -Range:  0-300
 
 O_phthalate-2 + H+ = H(O_phthalate)-
         -llnl_gamma 4
         log_k 5.408
-	-delta_H 0 # Not possible to calculate enthalpy of reaction H(O_phthalate)-
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction H(O_phthalate)-
+#         Enthalpy of formation:        -0 kcal/mol
 
 2 H+ + CrO4-2 = H2CrO4
         -llnl_gamma 3
         log_k 5.175
-	-delta_H 42.8274 kJ/mol # Calculated enthalpy of reaction H2CrO4
-#	Enthalpy of formation:	-200.364 kcal/mol
+          -delta_H 42.8274 kJ/mol # Calculated enthalpy of reaction H2CrO4
+#         Enthalpy of formation:        -200.364 kcal/mol
         -analytic 4.2958e+2 1.4939e-1 -1.1474e+4 -1.7396e+2 -1.9499e+2
 #       -Range:  0-200
 
 2 H+ + 2 F- = H2F2
         -llnl_gamma 3
         log_k 6.768
-	-delta_H 0 # Not possible to calculate enthalpy of reaction H2F2
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction H2F2
+#         Enthalpy of formation:        -0 kcal/mol
 
 2 HPO4-2 + 2 H+ = H2P2O7-2 + H2O
         -llnl_gamma 4
         log_k 12.0709
-	-delta_H 19.7192 kJ/mol # Calculated enthalpy of reaction H2P2O7-2
-#	Enthalpy of formation:	-544.6 kcal/mol
+          -delta_H 19.7192 kJ/mol # Calculated enthalpy of reaction H2P2O7-2
+#         Enthalpy of formation:        -544.6 kcal/mol
         -analytic 1.4825e+2 6.7021e-2 -2.8329e+3 -5.9251e+1 -4.4248e+1
 #       -Range:  0-300
 
 3 H+ + HPO4-2 + F- = H2PO3F + H2O
         -llnl_gamma 3
         log_k 12.1047
-	-delta_H 0 # Not possible to calculate enthalpy of reaction H2PO3F
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction H2PO3F
+#         Enthalpy of formation:        -0 kcal/mol
 
 HPO4-2 + H+ = H2PO4-
         -llnl_gamma 4
         log_k 7.2054
-	-delta_H -4.20492 kJ/mol # Calculated enthalpy of reaction H2PO4-
-#	Enthalpy of formation:	-309.82 kcal/mol
+          -delta_H -4.20492 kJ/mol # Calculated enthalpy of reaction H2PO4-
+#         Enthalpy of formation:        -309.82 kcal/mol
         -analytic 8.2149e+1 3.4077e-2 -1.0431e+3 -3.297e+1 -1.6301e+1
 #       -Range:  0-300
 
@@ -4335,3030 +4335,3030 @@ HPO4-2 + H+ = H2PO4-
 HS- + H+ = H2S
         -llnl_gamma 3
         log_k 6.9877
-	-delta_H -21.5518 kJ/mol # Calculated enthalpy of reaction H2S
-#	Enthalpy of formation:	-9.001 kcal/mol
+          -delta_H -21.5518 kJ/mol # Calculated enthalpy of reaction H2S
+#         Enthalpy of formation:        -9.001 kcal/mol
         -analytic 3.9283e+1 2.8727e-2 1.3477e+3 -1.8331e+1 2.1018e+1
 #       -Range:  0-300
 
 2 H+ + SO3-2 = H2SO3
         -llnl_gamma 3
         log_k 9.2132
-	-delta_H 0 # Not possible to calculate enthalpy of reaction H2SO3
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction H2SO3
+#         Enthalpy of formation:        -0 kcal/mol
 
 2 H+ + SO4-2 = H2SO4
         -llnl_gamma 3
         log_k -1.0209
-	-delta_H 0 # Not possible to calculate enthalpy of reaction H2SO4
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction H2SO4
+#         Enthalpy of formation:        -0 kcal/mol
 
 2 H+ + Se-2 = H2Se
         -llnl_gamma 3
         log_k 18.7606
-	-delta_H 0 # Not possible to calculate enthalpy of reaction H2Se
-#	Enthalpy of formation:	19.412 kJ/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction H2Se
+#         Enthalpy of formation:        19.412 kJ/mol
         -analytic 3.6902e+2 1.2855e-1 -5.59e+3 -1.4946e+2 -9.5054e+1
 #       -Range:  0-200
 
 2 H+ + SeO3-2 = H2SeO3
         -llnl_gamma 3
         log_k 9.8589
-	-delta_H 1.7238 kJ/mol # Calculated enthalpy of reaction H2SeO3
-#	Enthalpy of formation:	-507.469 kJ/mol
+          -delta_H 1.7238 kJ/mol # Calculated enthalpy of reaction H2SeO3
+#         Enthalpy of formation:        -507.469 kJ/mol
         -analytic 2.785e+2 1.046e-1 -5.4934e+3 -1.1371e+2 -9.3383e+1
 #       -Range:  0-200
 
 2 H2O + SiO2 = H2SiO4-2 + 2 H+
         -llnl_gamma 4
         log_k -22.96
-	-delta_H 0 # Not possible to calculate enthalpy of reaction H2SiO4-2
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction H2SiO4-2
+#         Enthalpy of formation:        -0 kcal/mol
 
 2 H+ + TcO4-2 = H2TcO4
         -llnl_gamma 3
         log_k 9.0049
-	-delta_H 0 # Not possible to calculate enthalpy of reaction H2TcO4
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction H2TcO4
+#         Enthalpy of formation:        -0 kcal/mol
 
 2 H2O + VO2+ = H2VO4- + 2 H+
         -llnl_gamma 4
         log_k -7.0922
-	-delta_H 0 # Not possible to calculate enthalpy of reaction H2VO4-
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction H2VO4-
+#         Enthalpy of formation:        -0 kcal/mol
         -analytic 1.7105e+1 -1.7503e-2 -4.2671e+3 -1.891e+0 -6.6589e+1
 #       -Range:  0-300
 
 H2AsO4- + H+ = H3AsO4
         -llnl_gamma 3
         log_k 2.2492
-	-delta_H 7.17876 kJ/mol # Calculated enthalpy of reaction H3AsO4
-#	Enthalpy of formation:	-902.381 kJ/mol
+          -delta_H 7.17876 kJ/mol # Calculated enthalpy of reaction H3AsO4
+#         Enthalpy of formation:        -902.381 kJ/mol
         -analytic 1.4043e+2 4.6288e-2 -3.5868e+3 -5.656e+1 -6.0957e+1
 #       -Range:  0-200
 
 3 H+ + 2 HPO4-2 = H3P2O7- + H2O
         -llnl_gamma 4
         log_k 14.4165
-	-delta_H 21.8112 kJ/mol # Calculated enthalpy of reaction H3P2O7-
-#	Enthalpy of formation:	-544.1 kcal/mol
+          -delta_H 21.8112 kJ/mol # Calculated enthalpy of reaction H3P2O7-
+#         Enthalpy of formation:        -544.1 kcal/mol
         -analytic 2.3157e+2 1.0161e-1 -4.3723e+3 -9.405e+1 -6.8295e+1
 #       -Range:  0-300
 
 2 H+ + HPO4-2 = H3PO4
         -llnl_gamma 3
         log_k 9.3751
-	-delta_H 3.74468 kJ/mol # Calculated enthalpy of reaction H3PO4
-#	Enthalpy of formation:	-307.92 kcal/mol
+          -delta_H 3.74468 kJ/mol # Calculated enthalpy of reaction H3PO4
+#         Enthalpy of formation:        -307.92 kcal/mol
         -analytic 1.838e+2 6.732e-2 -3.7792e+3 -7.3463e+1 -5.9025e+1
 #       -Range:  0-300
 
 8 H2O + 4 SiO2 = H4(H2SiO4)4-4 + 4 H+
         -llnl_gamma 4
         log_k -35.94
-	-delta_H 0 # Not possible to calculate enthalpy of reaction H4(H2SiO4)4-4
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction H4(H2SiO4)4-4
+#         Enthalpy of formation:        -0 kcal/mol
 
 4 H+ + 2 HPO4-2 = H4P2O7 + H2O
         -llnl_gamma 3
         log_k 15.9263
-	-delta_H 29.7226 kJ/mol # Calculated enthalpy of reaction H4P2O7
-#	Enthalpy of formation:	-2268.6 kJ/mol
+          -delta_H 29.7226 kJ/mol # Calculated enthalpy of reaction H4P2O7
+#         Enthalpy of formation:        -2268.6 kJ/mol
         -analytic 6.9026e+2 2.4309e-1 -1.6165e+4 -2.7989e+2 -2.7475e+2
 #       -Range:  0-200
 
 8 H2O + 4 SiO2 = H6(H2SiO4)4-2 + 2 H+
         -llnl_gamma 4
         log_k -13.64
-	-delta_H 0 # Not possible to calculate enthalpy of reaction H6(H2SiO4)4-2
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction H6(H2SiO4)4-2
+#         Enthalpy of formation:        -0 kcal/mol
 
 2 H2O + Al+3 = HAlO2 + 3 H+
         -llnl_gamma 3
         log_k -16.4329
-	-delta_H 144.704 kJ/mol # Calculated enthalpy of reaction HAlO2
-#	Enthalpy of formation:	-230.73 kcal/mol
+          -delta_H 144.704 kJ/mol # Calculated enthalpy of reaction HAlO2
+#         Enthalpy of formation:        -230.73 kcal/mol
         -analytic 4.2012e+1 1.998e-2 -7.7847e+3 -1.547e+1 -1.2149e+2
 #       -Range:  0-300
 
 H2AsO3- + H+ = HAsO2 + H2O
         -llnl_gamma 3
         log_k 9.2792
-	-delta_H 0 # Not possible to calculate enthalpy of reaction HAsO2
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction HAsO2
+#         Enthalpy of formation:        -0 kcal/mol
         -analytic 3.129e+2 9.3052e-2 -6.5052e+3 -1.251e+2 -1.1058e+2
 #       -Range:  0-200
 
 H2AsO4- + H+ + F- = HAsO3F- + H2O
         -llnl_gamma 4
         log_k 46.1158
-	-delta_H 0 # Not possible to calculate enthalpy of reaction HAsO3F-
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction HAsO3F-
+#         Enthalpy of formation:        -0 kcal/mol
 
 H2AsO4- = HAsO4-2 + H+
         -llnl_gamma 4
         log_k -6.7583
-	-delta_H 3.22168 kJ/mol # Calculated enthalpy of reaction HAsO4-2
-#	Enthalpy of formation:	-216.62 kcal/mol
+          -delta_H 3.22168 kJ/mol # Calculated enthalpy of reaction HAsO4-2
+#         Enthalpy of formation:        -216.62 kcal/mol
         -analytic -8.4546e+1 -3.463e-2 1.1829e+3 3.3997e+1 1.8483e+1
 #       -Range:  0-300
 
 3 H+ + 2 HS- + H2AsO3- = HAsS2 + 3 H2O
         -llnl_gamma 3
         log_k 30.4803
-	-delta_H 0 # Not possible to calculate enthalpy of reaction HAsS2
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction HAsS2
+#         Enthalpy of formation:        -0 kcal/mol
 
 H+ + BrO- = HBrO
         -llnl_gamma 3
         log_k 8.3889
-	-delta_H 0 # Not possible to calculate enthalpy of reaction HBrO
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction HBrO
+#         Enthalpy of formation:        -0 kcal/mol
 
 H+ + Cyanide- = HCyanide
         -llnl_gamma 3
         log_k 9.2359
-	-delta_H -43.5136 kJ/mol # Calculated enthalpy of reaction HCyanide
-#	Enthalpy of formation:	25.6 kcal/mol
+          -delta_H -43.5136 kJ/mol # Calculated enthalpy of reaction HCyanide
+#         Enthalpy of formation:        25.6 kcal/mol
         -analytic 1.0536e+1 2.3105e-2 3.3038e+3 -7.7786e+0 5.155e+1
 #       -Range:  0-300
 
 H+ + Cl- = HCl
         -llnl_gamma 3
         log_k -0.67
-	-delta_H 0 # Not possible to calculate enthalpy of reaction HCl
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction HCl
+#         Enthalpy of formation:        -0 kcal/mol
         -analytic 4.1893e+2 1.1103e-1 -1.1784e+4 -1.6697e+2 -1.84e+2
 #       -Range:  0-300
 
 H+ + ClO- = HClO
         -llnl_gamma 3
         log_k 7.5692
-	-delta_H 0 # Not possible to calculate enthalpy of reaction HClO
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction HClO
+#         Enthalpy of formation:        -0 kcal/mol
 
 H+ + ClO2- = HClO2
         -llnl_gamma 3
         log_k 3.1698
-	-delta_H 0 # Not possible to calculate enthalpy of reaction HClO2
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction HClO2
+#         Enthalpy of formation:        -0 kcal/mol
 
 2 H2O + Co+2 = HCoO2- + 3 H+
         -llnl_gamma 4
         log_k -21.243
-	-delta_H 0 # Not possible to calculate enthalpy of reaction HCoO2-
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction HCoO2-
+#         Enthalpy of formation:        -0 kcal/mol
 
 H+ + CrO4-2 = HCrO4-
         -llnl_gamma 4
         log_k 6.4944
-	-delta_H 2.9288 kJ/mol # Calculated enthalpy of reaction HCrO4-
-#	Enthalpy of formation:	-209.9 kcal/mol
+          -delta_H 2.9288 kJ/mol # Calculated enthalpy of reaction HCrO4-
+#         Enthalpy of formation:        -209.9 kcal/mol
         -analytic 4.4944e+1 3.274e-2 1.84e+2 -1.9722e+1 2.8578e+0
 #       -Range:  0-300
 
 H+ + F- = HF
         -llnl_gamma 3
         log_k 3.1681
-	-delta_H 13.87 kJ/mol # Calculated enthalpy of reaction HF
-#	Enthalpy of formation:	-76.835 kcal/mol
+          -delta_H 13.87 kJ/mol # Calculated enthalpy of reaction HF
+#         Enthalpy of formation:        -76.835 kcal/mol
         -analytic 8.6626e+1 3.2861e-2 -2.3026e+3 -3.4559e+1 -3.5956e+1
 #       -Range:  0-300
 
 2 F- + H+ = HF2-
         -llnl_gamma 4
         log_k 2.5509
-	-delta_H 20.7526 kJ/mol # Calculated enthalpy of reaction HF2-
-#	Enthalpy of formation:	-155.34 kcal/mol
+          -delta_H 20.7526 kJ/mol # Calculated enthalpy of reaction HF2-
+#         Enthalpy of formation:        -155.34 kcal/mol
         -analytic 1.4359e+2 4.0866e-2 -4.6776e+3 -5.5574e+1 -7.3032e+1
 #       -Range:  0-300
 
 IO3- + H+ = HIO3
         -llnl_gamma 3
         log_k 0.4915
-	-delta_H 0 # Not possible to calculate enthalpy of reaction HIO3
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction HIO3
+#         Enthalpy of formation:        -0 kcal/mol
 
 N3- + H+ = HN3
         -llnl_gamma 3
         log_k 4.7001
-	-delta_H -15 kJ/mol # Calculated enthalpy of reaction HN3
-#	Enthalpy of formation:	260.14 kJ/mol
+          -delta_H -15 kJ/mol # Calculated enthalpy of reaction HN3
+#         Enthalpy of formation:        260.14 kJ/mol
         -analytic 6.9976e+1 2.4359e-2 -7.1947e+2 -2.8339e+1 -1.2242e+1
 #       -Range:  0-200
 
 NO2- + H+ = HNO2
         -llnl_gamma 3
         log_k 3.2206
-	-delta_H -14.782 kJ/mol # Calculated enthalpy of reaction HNO2
-#	Enthalpy of formation:	-119.382 kJ/mol
+          -delta_H -14.782 kJ/mol # Calculated enthalpy of reaction HNO2
+#         Enthalpy of formation:        -119.382 kJ/mol
         -analytic 1.9653e+0 -1.1603e-4 0e+0 0e+0 1.1569e+5
 #       -Range:  0-200
 
 NO3- + H+ = HNO3
         -llnl_gamma 3
         log_k -1.3025
-	-delta_H 16.8155 kJ/mol # Calculated enthalpy of reaction HNO3
-#	Enthalpy of formation:	-45.41 kcal/mol
+          -delta_H 16.8155 kJ/mol # Calculated enthalpy of reaction HNO3
+#         Enthalpy of formation:        -45.41 kcal/mol
         -analytic 9.9744e+1 3.4866e-2 -3.0975e+3 -4.083e+1 -4.8363e+1
 #       -Range:  0-300
 
 2 HPO4-2 + H+ = HP2O7-3 + H2O
         -llnl_gamma 4
         log_k 5.4498
-	-delta_H 23.3326 kJ/mol # Calculated enthalpy of reaction HP2O7-3
-#	Enthalpy of formation:	-2274.99 kJ/mol
+          -delta_H 23.3326 kJ/mol # Calculated enthalpy of reaction HP2O7-3
+#         Enthalpy of formation:        -2274.99 kJ/mol
         -analytic 3.9159e+2 1.5438e-1 -8.7071e+3 -1.6283e+2 -1.3598e+2
 #       -Range:  0-300
 
 2 H+ + HPO4-2 + F- = HPO3F- + H2O
         -llnl_gamma 4
         log_k 11.2988
-	-delta_H 0 # Not possible to calculate enthalpy of reaction HPO3F-
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction HPO3F-
+#         Enthalpy of formation:        -0 kcal/mol
 
 RuO4 + H2O = HRuO5- + H+
         -llnl_gamma 4
         log_k -11.5244
-	-delta_H 0 # Not possible to calculate enthalpy of reaction HRuO5-
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction HRuO5-
+#         Enthalpy of formation:        -0 kcal/mol
 
 H+ + S2O3-2 = HS2O3-
         -llnl_gamma 4
         log_k 1.0139
-	-delta_H 0 # Not possible to calculate enthalpy of reaction HS2O3-
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction HS2O3-
+#         Enthalpy of formation:        -0 kcal/mol
 
 SO3-2 + H+ = HSO3-
         -llnl_gamma 4
         log_k 7.2054
-	-delta_H 9.33032 kJ/mol # Calculated enthalpy of reaction HSO3-
-#	Enthalpy of formation:	-149.67 kcal/mol
+          -delta_H 9.33032 kJ/mol # Calculated enthalpy of reaction HSO3-
+#         Enthalpy of formation:        -149.67 kcal/mol
         -analytic 5.5899e+1 3.3623e-2 -5.012e+2 -2.304e+1 -7.8373e+0
 #       -Range:  0-300
 
 SO4-2 + H+ = HSO4-
         -llnl_gamma 4
         log_k 1.9791
-	-delta_H 20.5016 kJ/mol # Calculated enthalpy of reaction HSO4-
-#	Enthalpy of formation:	-212.5 kcal/mol
+          -delta_H 20.5016 kJ/mol # Calculated enthalpy of reaction HSO4-
+#         Enthalpy of formation:        -212.5 kcal/mol
         -analytic 4.9619e+1 3.0368e-2 -1.1558e+3 -2.1335e+1 -1.8051e+1
 #       -Range:  0-300
 
 4 HS- + 3 H+ + 2 Sb(OH)3 = HSb2S4- + 6 H2O
         -llnl_gamma 4
         log_k 50.61
-	-delta_H 0 # Not possible to calculate enthalpy of reaction HSb2S4-
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction HSb2S4-
+#         Enthalpy of formation:        -0 kcal/mol
         -analytic 1.754e+2 8.2177e-2 1.0786e+4 -7.4874e+1 1.6826e+2
 #       -Range:  0-300
 
 SeO3-2 + H+ = HSeO3-
         -llnl_gamma 4
         log_k 7.2861
-	-delta_H -5.35552 kJ/mol # Calculated enthalpy of reaction HSeO3-
-#	Enthalpy of formation:	-122.98 kcal/mol
+          -delta_H -5.35552 kJ/mol # Calculated enthalpy of reaction HSeO3-
+#         Enthalpy of formation:        -122.98 kcal/mol
         -analytic 5.0427e+1 3.225e-2 2.9603e+2 -2.1711e+1 4.6044e+0
 #       -Range:  0-300
 
 SeO4-2 + H+ = HSeO4-
         -llnl_gamma 4
         log_k 1.9058
-	-delta_H 17.5728 kJ/mol # Calculated enthalpy of reaction HSeO4-
-#	Enthalpy of formation:	-139 kcal/mol
+          -delta_H 17.5728 kJ/mol # Calculated enthalpy of reaction HSeO4-
+#         Enthalpy of formation:        -139 kcal/mol
         -analytic 1.416e+2 3.9801e-2 -4.5392e+3 -5.5088e+1 -7.0872e+1
 #       -Range:  0-300
 
 SiO2 + H2O = HSiO3- + H+
         -llnl_gamma 4
         log_k -9.9525
-	-delta_H 25.991 kJ/mol # Calculated enthalpy of reaction HSiO3-
-#	Enthalpy of formation:	-271.88 kcal/mol
+          -delta_H 25.991 kJ/mol # Calculated enthalpy of reaction HSiO3-
+#         Enthalpy of formation:        -271.88 kcal/mol
         -analytic 6.4211e+1 -2.4872e-2 -1.2707e+4 -1.4681e+1 1.0853e+6
 #       -Range:  0-300
 
 TcO4-2 + H+ = HTcO4-
         -llnl_gamma 4
         log_k 8.7071
-	-delta_H 0 # Not possible to calculate enthalpy of reaction HTcO4-
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction HTcO4-
+#         Enthalpy of formation:        -0 kcal/mol
 
 2 H2O + VO2+ = HVO4-2 + 3 H+
         -llnl_gamma 4
         log_k -15.1553
-	-delta_H 0 # Not possible to calculate enthalpy of reaction HVO4-2
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction HVO4-2
+#         Enthalpy of formation:        -0 kcal/mol
         -analytic -7.066e+1 -5.2457e-2 -3.538e+3 3.3534e+1 -5.5186e+1
 #       -Range:  0-300
 
 5 H2O + Hf+4 = Hf(OH)5- + 5 H+
         -llnl_gamma 4
         log_k -17.1754
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Hf(OH)5-
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Hf(OH)5-
+#         Enthalpy of formation:        -0 kcal/mol
 
 Hf+4 + H2O = HfOH+3 + H+
         -llnl_gamma 5
         log_k -0.2951
-	-delta_H 0 # Not possible to calculate enthalpy of reaction HfOH+3
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction HfOH+3
+#         Enthalpy of formation:        -0 kcal/mol
 
 2 HAcetate + Hg+2 = Hg(Acetate)2 + 2 H+
         -llnl_gamma 3
         log_k -2.6242
-	-delta_H -30.334 kJ/mol # Calculated enthalpy of reaction Hg(Acetate)2
-#	Enthalpy of formation:	-198.78 kcal/mol
+          -delta_H -30.334 kJ/mol # Calculated enthalpy of reaction Hg(Acetate)2
+#         Enthalpy of formation:        -198.78 kcal/mol
         -analytic -2.1959e+1 2.7774e-3 -3.25e+3 7.7351e+0 9.1508e+5
 #       -Range:  0-300
 
 3 HAcetate + Hg+2 = Hg(Acetate)3- + 3 H+
         -llnl_gamma 4
         log_k -4.3247
-	-delta_H -59.7057 kJ/mol # Calculated enthalpy of reaction Hg(Acetate)3-
-#	Enthalpy of formation:	-321.9 kcal/mol
+          -delta_H -59.7057 kJ/mol # Calculated enthalpy of reaction Hg(Acetate)3-
+#         Enthalpy of formation:        -321.9 kcal/mol
         -analytic 2.1656e+1 -2.0392e-3 -1.2866e+4 -3.2932e+0 2.3073e+6
 #       -Range:  0-300
 
 Hg+2 + HAcetate = HgAcetate+ + H+
         -llnl_gamma 4
         log_k -0.4691
-	-delta_H -16.5686 kJ/mol # Calculated enthalpy of reaction HgAcetate+
-#	Enthalpy of formation:	-79.39 kcal/mol
+          -delta_H -16.5686 kJ/mol # Calculated enthalpy of reaction HgAcetate+
+#         Enthalpy of formation:        -79.39 kcal/mol
         -analytic -1.6355e+1 1.9446e-3 -2.6676e+2 5.1978e+0 2.9805e+5
 #       -Range:  0-300
 
 2 HAcetate + Ho+3 = Ho(Acetate)2+ + 2 H+
         -llnl_gamma 4
         log_k -4.9844
-	-delta_H -28.1583 kJ/mol # Calculated enthalpy of reaction Ho(Acetate)2+
-#	Enthalpy of formation:	-407.93 kcal/mol
+          -delta_H -28.1583 kJ/mol # Calculated enthalpy of reaction Ho(Acetate)2+
+#         Enthalpy of formation:        -407.93 kcal/mol
         -analytic -2.7925e+1 2.5599e-3 -1.4779e+3 8.0785e+0 6.3736e+5
 #       -Range:  0-300
 
 3 HAcetate + Ho+3 = Ho(Acetate)3 + 3 H+
         -llnl_gamma 3
         log_k -8.3783
-	-delta_H -47.5721 kJ/mol # Calculated enthalpy of reaction Ho(Acetate)3
-#	Enthalpy of formation:	-528.67 kcal/mol
+          -delta_H -47.5721 kJ/mol # Calculated enthalpy of reaction Ho(Acetate)3
+#         Enthalpy of formation:        -528.67 kcal/mol
         -analytic -6.5547e+1 -1.1963e-4 -1.8887e+2 1.9796e+1 7.9041e+5
 #       -Range:  0-300
 
 2 HCO3- + Ho+3 = Ho(CO3)2- + 2 H+
         -llnl_gamma 4
         log_k -7.3576
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Ho(CO3)2-
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Ho(CO3)2-
+#         Enthalpy of formation:        -0 kcal/mol
 
 2 HPO4-2 + Ho+3 = Ho(HPO4)2-
         -llnl_gamma 4
         log_k 9.9
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Ho(HPO4)2-
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Ho(HPO4)2-
+#         Enthalpy of formation:        -0 kcal/mol
 
 2 HPO4-2 + Ho+3 = Ho(PO4)2-3 + 2 H+
         -llnl_gamma 4
         log_k -3.3437
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Ho(PO4)2-3
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Ho(PO4)2-3
+#         Enthalpy of formation:        -0 kcal/mol
 
 2 SO4-2 + Ho+3 = Ho(SO4)2-
         -llnl_gamma 4
         log_k 4.9
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Ho(SO4)2-
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Ho(SO4)2-
+#         Enthalpy of formation:        -0 kcal/mol
 
 Ho+3 + HAcetate = HoAcetate+2 + H+
         -llnl_gamma 4.5
         log_k -2.1184
-	-delta_H -14.3093 kJ/mol # Calculated enthalpy of reaction HoAcetate+2
-#	Enthalpy of formation:	-288.52 kcal/mol
+          -delta_H -14.3093 kJ/mol # Calculated enthalpy of reaction HoAcetate+2
+#         Enthalpy of formation:        -288.52 kcal/mol
         -analytic -1.8265e+1 1.0753e-3 -6.0695e+2 5.7211e+0 3.3055e+5
 #       -Range:  0-300
 
 Ho+3 + HCO3- = HoCO3+ + H+
         -llnl_gamma 4
         log_k -2.2591
-	-delta_H 89.1108 kJ/mol # Calculated enthalpy of reaction HoCO3+
-#	Enthalpy of formation:	-312.6 kcal/mol
+          -delta_H 89.1108 kJ/mol # Calculated enthalpy of reaction HoCO3+
+#         Enthalpy of formation:        -312.6 kcal/mol
         -analytic 2.3773e+2 5.4448e-2 -6.9916e+3 -9.4063e+1 -1.0917e+2
 #       -Range:  0-300
 
 Ho+3 + Cl- = HoCl+2
         -llnl_gamma 4.5
         log_k 0.2353
-	-delta_H 13.9453 kJ/mol # Calculated enthalpy of reaction HoCl+2
-#	Enthalpy of formation:	-205.6 kcal/mol
+          -delta_H 13.9453 kJ/mol # Calculated enthalpy of reaction HoCl+2
+#         Enthalpy of formation:        -205.6 kcal/mol
         -analytic 7.3746e+1 3.7733e-2 -1.5627e+3 -3.2126e+1 -2.4407e+1
 #       -Range:  0-300
 
 2 Cl- + Ho+3 = HoCl2+
         -llnl_gamma 4
         log_k -0.0425
-	-delta_H 17.8489 kJ/mol # Calculated enthalpy of reaction HoCl2+
-#	Enthalpy of formation:	-244.6 kcal/mol
+          -delta_H 17.8489 kJ/mol # Calculated enthalpy of reaction HoCl2+
+#         Enthalpy of formation:        -244.6 kcal/mol
         -analytic 1.9928e+2 7.9025e-2 -4.7775e+3 -8.3582e+1 -7.4607e+1
 #       -Range:  0-300
 
 3 Cl- + Ho+3 = HoCl3
         -llnl_gamma 3
         log_k -0.4669
-	-delta_H 10.0374 kJ/mol # Calculated enthalpy of reaction HoCl3
-#	Enthalpy of formation:	-286.4 kcal/mol
+          -delta_H 10.0374 kJ/mol # Calculated enthalpy of reaction HoCl3
+#         Enthalpy of formation:        -286.4 kcal/mol
         -analytic 3.8608e+2 1.2638e-1 -9.8339e+3 -1.5809e+2 -1.5356e+2
 #       -Range:  0-300
 
 4 Cl- + Ho+3 = HoCl4-
         -llnl_gamma 4
         log_k -0.8913
-	-delta_H -12.4181 kJ/mol # Calculated enthalpy of reaction HoCl4-
-#	Enthalpy of formation:	-331.7 kcal/mol
+          -delta_H -12.4181 kJ/mol # Calculated enthalpy of reaction HoCl4-
+#         Enthalpy of formation:        -331.7 kcal/mol
         -analytic 4.2179e+2 1.2576e-1 -1.0495e+4 -1.7172e+2 -1.6388e+2
 #       -Range:  0-300
 
 Ho+3 + F- = HoF+2
         -llnl_gamma 4.5
         log_k 4.7352
-	-delta_H 22.3844 kJ/mol # Calculated enthalpy of reaction HoF+2
-#	Enthalpy of formation:	-243.8 kcal/mol
+          -delta_H 22.3844 kJ/mol # Calculated enthalpy of reaction HoF+2
+#         Enthalpy of formation:        -243.8 kcal/mol
         -analytic 9.5294e+1 4.1702e-2 -2.446e+3 -3.8296e+1 -3.8195e+1
 #       -Range:  0-300
 
 2 F- + Ho+3 = HoF2+
         -llnl_gamma 4
         log_k 8.2976
-	-delta_H 11.7152 kJ/mol # Calculated enthalpy of reaction HoF2+
-#	Enthalpy of formation:	-326.5 kcal/mol
+          -delta_H 11.7152 kJ/mol # Calculated enthalpy of reaction HoF2+
+#         Enthalpy of formation:        -326.5 kcal/mol
         -analytic 2.233e+2 8.3497e-2 -4.9105e+3 -9.0272e+1 -7.669e+1
 #       -Range:  0-300
 
 3 F- + Ho+3 = HoF3
         -llnl_gamma 3
         log_k 10.9071
-	-delta_H -12.7612 kJ/mol # Calculated enthalpy of reaction HoF3
-#	Enthalpy of formation:	-412.5 kcal/mol
+          -delta_H -12.7612 kJ/mol # Calculated enthalpy of reaction HoF3
+#         Enthalpy of formation:        -412.5 kcal/mol
         -analytic 4.1587e+2 1.3308e-1 -9.2193e+3 -1.6717e+2 -1.4398e+2
 #       -Range:  0-300
 
 4 F- + Ho+3 = HoF4-
         -llnl_gamma 4
         log_k 13.0035
-	-delta_H -57.7392 kJ/mol # Calculated enthalpy of reaction HoF4-
-#	Enthalpy of formation:	-503.4 kcal/mol
+          -delta_H -57.7392 kJ/mol # Calculated enthalpy of reaction HoF4-
+#         Enthalpy of formation:        -503.4 kcal/mol
         -analytic 4.4575e+2 1.3182e-1 -8.5485e+3 -1.7916e+2 -1.3352e+2
 #       -Range:  0-300
 
 Ho+3 + HPO4-2 + H+ = HoH2PO4+2
         -llnl_gamma 4.5
         log_k 9.4484
-	-delta_H -17.9284 kJ/mol # Calculated enthalpy of reaction HoH2PO4+2
-#	Enthalpy of formation:	-482.1 kcal/mol
+          -delta_H -17.9284 kJ/mol # Calculated enthalpy of reaction HoH2PO4+2
+#         Enthalpy of formation:        -482.1 kcal/mol
         -analytic 1.0273e+2 6.3161e-2 5.516e+2 -4.6035e+1 8.5766e+0
 #       -Range:  0-300
 
 Ho+3 + HCO3- = HoHCO3+2
         -llnl_gamma 4.5
         log_k 1.6991
-	-delta_H 7.52283 kJ/mol # Calculated enthalpy of reaction HoHCO3+2
-#	Enthalpy of formation:	-332.1 kcal/mol
+          -delta_H 7.52283 kJ/mol # Calculated enthalpy of reaction HoHCO3+2
+#         Enthalpy of formation:        -332.1 kcal/mol
         -analytic 3.342e+1 3.1394e-2 1.9804e+2 -1.6859e+1 3.0801e+0
 #       -Range:  0-300
 
 Ho+3 + HPO4-2 = HoHPO4+
         -llnl_gamma 4
         log_k 5.8
-	-delta_H 0 # Not possible to calculate enthalpy of reaction HoHPO4+
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction HoHPO4+
+#         Enthalpy of formation:        -0 kcal/mol
 
 NO3- + Ho+3 = HoNO3+2
         -llnl_gamma 4.5
         log_k 0.2148
-	-delta_H -30.0035 kJ/mol # Calculated enthalpy of reaction HoNO3+2
-#	Enthalpy of formation:	-225.6 kcal/mol
+          -delta_H -30.0035 kJ/mol # Calculated enthalpy of reaction HoNO3+2
+#         Enthalpy of formation:        -225.6 kcal/mol
         -analytic 1.1069e+1 2.5142e-2 2.3943e+3 -1.065e+1 3.7358e+1
 #       -Range:  0-300
 
 Ho+3 + H2O = HoO+ + 2 H+
         -llnl_gamma 4
         log_k -16.0438
-	-delta_H 108.437 kJ/mol # Calculated enthalpy of reaction HoO+
-#	Enthalpy of formation:	-211.4 kcal/mol
+          -delta_H 108.437 kJ/mol # Calculated enthalpy of reaction HoO+
+#         Enthalpy of formation:        -211.4 kcal/mol
         -analytic 1.9152e+2 3.0627e-2 -1.3817e+4 -6.8846e+1 -2.1565e+2
 #       -Range:  0-300
 
 2 H2O + Ho+3 = HoO2- + 4 H+
         -llnl_gamma 4
         log_k -33.4804
-	-delta_H 274.613 kJ/mol # Calculated enthalpy of reaction HoO2-
-#	Enthalpy of formation:	-240 kcal/mol
+          -delta_H 274.613 kJ/mol # Calculated enthalpy of reaction HoO2-
+#         Enthalpy of formation:        -240 kcal/mol
         -analytic 1.7987e+2 1.2731e-2 -2.0007e+4 -6.0642e+1 -3.1224e+2
 #       -Range:  0-300
 
 2 H2O + Ho+3 = HoO2H + 3 H+
         -llnl_gamma 3
         log_k -24.5377
-	-delta_H 216.873 kJ/mol # Calculated enthalpy of reaction HoO2H
-#	Enthalpy of formation:	-253.8 kcal/mol
+          -delta_H 216.873 kJ/mol # Calculated enthalpy of reaction HoO2H
+#         Enthalpy of formation:        -253.8 kcal/mol
         -analytic 3.3877e+2 4.6282e-2 -2.2925e+4 -1.2133e+2 -3.5782e+2
 #       -Range:  0-300
 
 Ho+3 + H2O = HoOH+2 + H+
         -llnl_gamma 4.5
         log_k -7.7609
-	-delta_H 76.6383 kJ/mol # Calculated enthalpy of reaction HoOH+2
-#	Enthalpy of formation:	-219 kcal/mol
+          -delta_H 76.6383 kJ/mol # Calculated enthalpy of reaction HoOH+2
+#         Enthalpy of formation:        -219 kcal/mol
         -analytic 7.1326e+1 1.2657e-2 -6.2461e+3 -2.5018e+1 -9.7485e+1
 #       -Range:  0-300
 
 Ho+3 + HPO4-2 = HoPO4 + H+
         -llnl_gamma 3
         log_k 0.2782
-	-delta_H 0 # Not possible to calculate enthalpy of reaction HoPO4
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction HoPO4
+#         Enthalpy of formation:        -0 kcal/mol
 
 SO4-2 + Ho+3 = HoSO4+
         -llnl_gamma 4
         log_k 3.5697
-	-delta_H 20.5016 kJ/mol # Calculated enthalpy of reaction HoSO4+
-#	Enthalpy of formation:	-381.5 kcal/mol
+          -delta_H 20.5016 kJ/mol # Calculated enthalpy of reaction HoSO4+
+#         Enthalpy of formation:        -381.5 kcal/mol
         -analytic 3.0709e+2 8.6579e-2 -9.0693e+3 -1.2078e+2 -1.4161e+2
 #       -Range:  0-300
 
 2 HAcetate + K+ = K(Acetate)2- + 2 H+
         -llnl_gamma 4
         log_k -10.2914
-	-delta_H -1.79912 kJ/mol # Calculated enthalpy of reaction K(Acetate)2-
-#	Enthalpy of formation:	-292.9 kcal/mol
+          -delta_H -1.79912 kJ/mol # Calculated enthalpy of reaction K(Acetate)2-
+#         Enthalpy of formation:        -292.9 kcal/mol
         -analytic -2.3036e+2 -4.6369e-2 7.0305e+3 8.4997e+1 1.0977e+2
 #       -Range:  0-300
 
 K+ + Br- = KBr
         -llnl_gamma 3
         log_k -1.7372
-	-delta_H 12.5102 kJ/mol # Calculated enthalpy of reaction KBr
-#	Enthalpy of formation:	-86.32 kcal/mol
+          -delta_H 12.5102 kJ/mol # Calculated enthalpy of reaction KBr
+#         Enthalpy of formation:        -86.32 kcal/mol
         -analytic 1.132e+2 3.4227e-2 -3.6401e+3 -4.5633e+1 -5.6833e+1
 #       -Range:  0-300
 
 K+ + HAcetate = KAcetate + H+
         -llnl_gamma 3
         log_k -5.0211
-	-delta_H 4.8116 kJ/mol # Calculated enthalpy of reaction KAcetate
-#	Enthalpy of formation:	-175.22 kcal/mol
+          -delta_H 4.8116 kJ/mol # Calculated enthalpy of reaction KAcetate
+#         Enthalpy of formation:        -175.22 kcal/mol
         -analytic -2.6676e-1 -3.2675e-3 -1.7143e+3 -7.1907e-3 1.7726e+5
 #       -Range:  0-300
 
 K+ + Cl- = KCl
         -llnl_gamma 3
         log_k -1.4946
-	-delta_H 14.1963 kJ/mol # Calculated enthalpy of reaction KCl
-#	Enthalpy of formation:	-96.81 kcal/mol
+          -delta_H 14.1963 kJ/mol # Calculated enthalpy of reaction KCl
+#         Enthalpy of formation:        -96.81 kcal/mol
         -analytic 1.365e+2 3.8405e-2 -4.4014e+3 -5.4421e+1 -6.8721e+1
 #       -Range:  0-300
 
 K+ + HPO4-2 = KHPO4-
         -llnl_gamma 4
         log_k 0.78
-	-delta_H 0 # Not possible to calculate enthalpy of reaction KHPO4-
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction KHPO4-
+#         Enthalpy of formation:        -0 kcal/mol
 
 SO4-2 + K+ + H+ = KHSO4
         -llnl_gamma 3
         log_k 0.8136
-	-delta_H 29.8319 kJ/mol # Calculated enthalpy of reaction KHSO4
-#	Enthalpy of formation:	-270.54 kcal/mol
+          -delta_H 29.8319 kJ/mol # Calculated enthalpy of reaction KHSO4
+#         Enthalpy of formation:        -270.54 kcal/mol
         -analytic 1.262e+2 5.7349e-2 -3.367e+3 -5.3003e+1 -5.2576e+1
 #       -Range:  0-300
 
 K+ + I- = KI
         -llnl_gamma 3
         log_k -1.598
-	-delta_H 9.16296 kJ/mol # Calculated enthalpy of reaction KI
-#	Enthalpy of formation:	-71.68 kcal/mol
+          -delta_H 9.16296 kJ/mol # Calculated enthalpy of reaction KI
+#         Enthalpy of formation:        -71.68 kcal/mol
         -analytic 1.0816e+2 3.3683e-2 -3.2143e+3 -4.4054e+1 -5.0187e+1
 #       -Range:  0-300
 
 K+ + H2O = KOH + H+
         -llnl_gamma 3
         log_k -14.46
-	-delta_H 0 # Not possible to calculate enthalpy of reaction KOH
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction KOH
+#         Enthalpy of formation:        -0 kcal/mol
 
 2 HPO4-2 + K+ = KP2O7-3 + H2O
         -llnl_gamma 4
         log_k -1.4286
-	-delta_H 34.1393 kJ/mol # Calculated enthalpy of reaction KP2O7-3
-#	Enthalpy of formation:	-2516.36 kJ/mol
+          -delta_H 34.1393 kJ/mol # Calculated enthalpy of reaction KP2O7-3
+#         Enthalpy of formation:        -2516.36 kJ/mol
         -analytic 4.193e+2 1.4676e-1 -1.1169e+4 -1.7255e+2 -1.7441e+2
 #       -Range:  0-300
 
 SO4-2 + K+ = KSO4-
         -llnl_gamma 4
         log_k 0.8796
-	-delta_H 2.88696 kJ/mol # Calculated enthalpy of reaction KSO4-
-#	Enthalpy of formation:	-276.98 kcal/mol
+          -delta_H 2.88696 kJ/mol # Calculated enthalpy of reaction KSO4-
+#         Enthalpy of formation:        -276.98 kcal/mol
         -analytic 9.9073e+1 3.7817e-2 -2.1628e+3 -4.1297e+1 -3.3779e+1
 #       -Range:  0-300
 
 2 HAcetate + La+3 = La(Acetate)2+ + 2 H+
         -llnl_gamma 4
         log_k -5.3949
-	-delta_H -23.1375 kJ/mol # Calculated enthalpy of reaction La(Acetate)2+
-#	Enthalpy of formation:	-407.33 kcal/mol
+          -delta_H -23.1375 kJ/mol # Calculated enthalpy of reaction La(Acetate)2+
+#         Enthalpy of formation:        -407.33 kcal/mol
         -analytic -1.2805e+1 2.8482e-3 -2.2521e+3 2.9108e+0 6.1659e+5
 #       -Range:  0-300
 
 3 HAcetate + La+3 = La(Acetate)3 + 3 H+
         -llnl_gamma 3
         log_k -8.5982
-	-delta_H -41.9237 kJ/mol # Calculated enthalpy of reaction La(Acetate)3
-#	Enthalpy of formation:	-527.92 kcal/mol
+          -delta_H -41.9237 kJ/mol # Calculated enthalpy of reaction La(Acetate)3
+#         Enthalpy of formation:        -527.92 kcal/mol
         -analytic -3.3456e+1 1.2371e-3 -1.5978e+3 8.6343e+0 7.5717e+5
 #       -Range:  0-300
 
 2 HCO3- + La+3 = La(CO3)2- + 2 H+
         -llnl_gamma 4
         log_k -8.8576
-	-delta_H 0 # Not possible to calculate enthalpy of reaction La(CO3)2-
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction La(CO3)2-
+#         Enthalpy of formation:        -0 kcal/mol
 
 2 HPO4-2 + La+3 = La(HPO4)2-
         -llnl_gamma 4
         log_k 8.4
-	-delta_H 0 # Not possible to calculate enthalpy of reaction La(HPO4)2-
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction La(HPO4)2-
+#         Enthalpy of formation:        -0 kcal/mol
 
 2 HPO4-2 + La+3 = La(PO4)2-3 + 2 H+
         -llnl_gamma 4
         log_k -7.0437
-	-delta_H 0 # Not possible to calculate enthalpy of reaction La(PO4)2-3
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction La(PO4)2-3
+#         Enthalpy of formation:        -0 kcal/mol
 
 2 SO4-2 + La+3 = La(SO4)2-
         -llnl_gamma 4
         log_k 5.1
-	-delta_H 0 # Not possible to calculate enthalpy of reaction La(SO4)2-
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction La(SO4)2-
+#         Enthalpy of formation:        -0 kcal/mol
 
 2 La+3 + 2 H2O = La2(OH)2+4 + 2 H+
         -llnl_gamma 5.5
         log_k -22.9902
-	-delta_H 0 # Not possible to calculate enthalpy of reaction La2(OH)2+4
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction La2(OH)2+4
+#         Enthalpy of formation:        -0 kcal/mol
 
 9 H2O + 5 La+3 = La5(OH)9+6 + 9 H+
         -llnl_gamma 6
         log_k -71.1557
-	-delta_H 0 # Not possible to calculate enthalpy of reaction La5(OH)9+6
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction La5(OH)9+6
+#         Enthalpy of formation:        -0 kcal/mol
 
 La+3 + HAcetate = LaAcetate+2 + H+
         -llnl_gamma 4.5
         log_k -2.2063
-	-delta_H -12.5938 kJ/mol # Calculated enthalpy of reaction LaAcetate+2
-#	Enthalpy of formation:	-288.71 kcal/mol
+          -delta_H -12.5938 kJ/mol # Calculated enthalpy of reaction LaAcetate+2
+#         Enthalpy of formation:        -288.71 kcal/mol
         -analytic -1.0803e+1 8.5239e-4 -1.1143e+3 3.3273e+0 3.4305e+5
 #       -Range:  0-300
 
 La+3 + HCO3- = LaCO3+ + H+
         -llnl_gamma 4
         log_k -3.212
-	-delta_H 89.5292 kJ/mol # Calculated enthalpy of reaction LaCO3+
-#	Enthalpy of formation:	-313.1 kcal/mol
+          -delta_H 89.5292 kJ/mol # Calculated enthalpy of reaction LaCO3+
+#         Enthalpy of formation:        -313.1 kcal/mol
         -analytic 2.3046e+2 5.2419e-2 -7.1063e+3 -9.1109e+1 -1.1095e+2
 #       -Range:  0-300
 
 La+3 + Cl- = LaCl+2
         -llnl_gamma 4.5
         log_k 0.3086
-	-delta_H 14.3637 kJ/mol # Calculated enthalpy of reaction LaCl+2
-#	Enthalpy of formation:	-206.1 kcal/mol
+          -delta_H 14.3637 kJ/mol # Calculated enthalpy of reaction LaCl+2
+#         Enthalpy of formation:        -206.1 kcal/mol
         -analytic 7.5802e+1 3.6641e-2 -1.7234e+3 -3.2578e+1 -2.6914e+1
 #       -Range:  0-300
 
 2 Cl- + La+3 = LaCl2+
         -llnl_gamma 4
         log_k -0.0425
-	-delta_H 19.1041 kJ/mol # Calculated enthalpy of reaction LaCl2+
-#	Enthalpy of formation:	-244.9 kcal/mol
+          -delta_H 19.1041 kJ/mol # Calculated enthalpy of reaction LaCl2+
+#         Enthalpy of formation:        -244.9 kcal/mol
         -analytic 2.1632e+2 7.9274e-2 -5.5883e+3 -8.94e+1 -8.7264e+1
 #       -Range:  0-300
 
 3 Cl- + La+3 = LaCl3
         -llnl_gamma 3
         log_k -0.3936
-	-delta_H 12.5478 kJ/mol # Calculated enthalpy of reaction LaCl3
-#	Enthalpy of formation:	-286.4 kcal/mol
+          -delta_H 12.5478 kJ/mol # Calculated enthalpy of reaction LaCl3
+#         Enthalpy of formation:        -286.4 kcal/mol
         -analytic 4.221e+2 1.2792e-1 -1.1444e+4 -1.7062e+2 -1.7869e+2
 #       -Range:  0-300
 
 4 Cl- + La+3 = LaCl4-
         -llnl_gamma 4
         log_k -0.818
-	-delta_H -7.81571 kJ/mol # Calculated enthalpy of reaction LaCl4-
-#	Enthalpy of formation:	-331.2 kcal/mol
+          -delta_H -7.81571 kJ/mol # Calculated enthalpy of reaction LaCl4-
+#         Enthalpy of formation:        -331.2 kcal/mol
         -analytic 4.8802e+2 1.3053e-1 -1.3344e+4 -1.9518e+2 -2.0836e+2
 #       -Range:  0-300
 
 La+3 + F- = LaF+2
         -llnl_gamma 4.5
         log_k 3.8556
-	-delta_H 26.5684 kJ/mol # Calculated enthalpy of reaction LaF+2
-#	Enthalpy of formation:	-243.4 kcal/mol
+          -delta_H 26.5684 kJ/mol # Calculated enthalpy of reaction LaF+2
+#         Enthalpy of formation:        -243.4 kcal/mol
         -analytic 9.6765e+1 4.0513e-2 -2.8042e+3 -3.8617e+1 -4.3785e+1
 #       -Range:  0-300
 
 2 F- + La+3 = LaF2+
         -llnl_gamma 4
         log_k 6.685
-	-delta_H 19.6648 kJ/mol # Calculated enthalpy of reaction LaF2+
-#	Enthalpy of formation:	-325.2 kcal/mol
+          -delta_H 19.6648 kJ/mol # Calculated enthalpy of reaction LaF2+
+#         Enthalpy of formation:        -325.2 kcal/mol
         -analytic 2.3923e+2 8.3559e-2 -6.0536e+3 -9.5821e+1 -9.4531e+1
 #       -Range:  0-300
 
 3 F- + La+3 = LaF3
         -llnl_gamma 3
         log_k 8.7081
-	-delta_H -0.6276 kJ/mol # Calculated enthalpy of reaction LaF3
-#	Enthalpy of formation:	-410.2 kcal/mol
+          -delta_H -0.6276 kJ/mol # Calculated enthalpy of reaction LaF3
+#         Enthalpy of formation:        -410.2 kcal/mol
         -analytic 4.5123e+2 1.346e-1 -1.1334e+4 -1.7967e+2 -1.7699e+2
 #       -Range:  0-300
 
 4 F- + La+3 = LaF4-
         -llnl_gamma 4
         log_k 10.3647
-	-delta_H -41.4216 kJ/mol # Calculated enthalpy of reaction LaF4-
-#	Enthalpy of formation:	-500.1 kcal/mol
+          -delta_H -41.4216 kJ/mol # Calculated enthalpy of reaction LaF4-
+#         Enthalpy of formation:        -500.1 kcal/mol
         -analytic 5.0747e+2 1.3563e-1 -1.1903e+4 -2.0108e+2 -1.8588e+2
 #       -Range:  0-300
 
 La+3 + HPO4-2 + H+ = LaH2PO4+2
         -llnl_gamma 4.5
         log_k 9.7417
-	-delta_H -18.3468 kJ/mol # Calculated enthalpy of reaction LaH2PO4+2
-#	Enthalpy of formation:	-482.8 kcal/mol
+          -delta_H -18.3468 kJ/mol # Calculated enthalpy of reaction LaH2PO4+2
+#         Enthalpy of formation:        -482.8 kcal/mol
         -analytic 1.053e+2 6.2177e-2 4.0686e+2 -4.6642e+1 6.3174e+0
 #       -Range:  0-300
 
 La+3 + HCO3- = LaHCO3+2
         -llnl_gamma 4.5
         log_k 1.9923
-	-delta_H 6.68603 kJ/mol # Calculated enthalpy of reaction LaHCO3+2
-#	Enthalpy of formation:	-332.9 kcal/mol
+          -delta_H 6.68603 kJ/mol # Calculated enthalpy of reaction LaHCO3+2
+#         Enthalpy of formation:        -332.9 kcal/mol
         -analytic 3.6032e+1 3.0405e-2 5.1281e+1 -1.7478e+1 7.8933e-1
 #       -Range:  0-300
 
 La+3 + HPO4-2 = LaHPO4+
         -llnl_gamma 4
         log_k 5.1
-	-delta_H 0 # Not possible to calculate enthalpy of reaction LaHPO4+
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction LaHPO4+
+#         Enthalpy of formation:        -0 kcal/mol
 
 NO3- + La+3 = LaNO3+2
         -llnl_gamma 4.5
         log_k 0.5813
-	-delta_H -29.1667 kJ/mol # Calculated enthalpy of reaction LaNO3+2
-#	Enthalpy of formation:	-226 kcal/mol
+          -delta_H -29.1667 kJ/mol # Calculated enthalpy of reaction LaNO3+2
+#         Enthalpy of formation:        -226 kcal/mol
         -analytic 1.4136e+1 2.4247e-2 2.1998e+3 -1.1371e+1 3.4322e+1
 #       -Range:  0-300
 
 La+3 + H2O = LaO+ + 2 H+
         -llnl_gamma 4
         log_k -18.1696
-	-delta_H 121.407 kJ/mol # Calculated enthalpy of reaction LaO+
-#	Enthalpy of formation:	-208.9 kcal/mol
+          -delta_H 121.407 kJ/mol # Calculated enthalpy of reaction LaO+
+#         Enthalpy of formation:        -208.9 kcal/mol
         -analytic 1.8691e+2 2.9275e-2 -1.4385e+4 -6.6906e+1 -2.2452e+2
 #       -Range:  0-300
 
 2 H2O + La+3 = LaO2- + 4 H+
         -llnl_gamma 4
         log_k -40.8105
-	-delta_H 318.126 kJ/mol # Calculated enthalpy of reaction LaO2-
-#	Enthalpy of formation:	-230.2 kcal/mol
+          -delta_H 318.126 kJ/mol # Calculated enthalpy of reaction LaO2-
+#         Enthalpy of formation:        -230.2 kcal/mol
         -analytic 1.8374e+2 1.2355e-2 -2.2472e+4 -6.1779e+1 -3.507e+2
 #       -Range:  0-300
 
 2 H2O + La+3 = LaO2H + 3 H+
         -llnl_gamma 3
         log_k -27.9095
-	-delta_H 237.375 kJ/mol # Calculated enthalpy of reaction LaO2H
-#	Enthalpy of formation:	-249.5 kcal/mol
+          -delta_H 237.375 kJ/mol # Calculated enthalpy of reaction LaO2H
+#         Enthalpy of formation:        -249.5 kcal/mol
         -analytic 3.3862e+2 4.4808e-2 -2.4083e+4 -1.2088e+2 -3.7589e+2
 #       -Range:  0-300
 
 La+3 + H2O = LaOH+2 + H+
         -llnl_gamma 4.5
         log_k -8.6405
-	-delta_H 82.4959 kJ/mol # Calculated enthalpy of reaction LaOH+2
-#	Enthalpy of formation:	-218.2 kcal/mol
+          -delta_H 82.4959 kJ/mol # Calculated enthalpy of reaction LaOH+2
+#         Enthalpy of formation:        -218.2 kcal/mol
         -analytic 6.5529e+1 1.1104e-2 -6.392e+3 -2.2646e+1 -9.976e+1
 #       -Range:  0-300
 
 La+3 + HPO4-2 = LaPO4 + H+
         -llnl_gamma 3
         log_k -1.3618
-	-delta_H 0 # Not possible to calculate enthalpy of reaction LaPO4
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction LaPO4
+#         Enthalpy of formation:        -0 kcal/mol
 
 SO4-2 + La+3 = LaSO4+
         -llnl_gamma 4
         log_k 3.643
-	-delta_H 18.4096 kJ/mol # Calculated enthalpy of reaction LaSO4+
-#	Enthalpy of formation:	-382.6 kcal/mol
+          -delta_H 18.4096 kJ/mol # Calculated enthalpy of reaction LaSO4+
+#         Enthalpy of formation:        -382.6 kcal/mol
         -analytic 3.0657e+2 8.4093e-2 -9.1074e+3 -1.2019e+2 -1.422e+2
 #       -Range:  0-300
 
 2 HAcetate + Li+ = Li(Acetate)2- + 2 H+
         -llnl_gamma 4
         log_k -9.2674
-	-delta_H -24.7609 kJ/mol # Calculated enthalpy of reaction Li(Acetate)2-
-#	Enthalpy of formation:	-304.67 kcal/mol
+          -delta_H -24.7609 kJ/mol # Calculated enthalpy of reaction Li(Acetate)2-
+#         Enthalpy of formation:        -304.67 kcal/mol
         -analytic -3.3702e+2 -6.0849e-2 1.1952e+4 1.2359e+2 1.8659e+2
 #       -Range:  0-300
 
 Li+ + HAcetate = LiAcetate + H+
         -llnl_gamma 3
         log_k -4.4589
-	-delta_H -6.64419 kJ/mol # Calculated enthalpy of reaction LiAcetate
-#	Enthalpy of formation:	-184.24 kcal/mol
+          -delta_H -6.64419 kJ/mol # Calculated enthalpy of reaction LiAcetate
+#         Enthalpy of formation:        -184.24 kcal/mol
         -analytic -3.8391e+0 -7.3938e-4 -1.0829e+3 3.4134e-1 2.1318e+5
 #       -Range:  0-300
 
 Li+ + Cl- = LiCl
         -llnl_gamma 3
         log_k -1.5115
-	-delta_H 3.36812 kJ/mol # Calculated enthalpy of reaction LiCl
-#	Enthalpy of formation:	-105.68 kcal/mol
+          -delta_H 3.36812 kJ/mol # Calculated enthalpy of reaction LiCl
+#         Enthalpy of formation:        -105.68 kcal/mol
         -analytic 1.2484e+2 4.1941e-2 -3.2439e+3 -5.1708e+1 -5.0655e+1
 #       -Range:  0-300
 
 Li+ + H2O = LiOH + H+
         -llnl_gamma 3
         log_k -13.64
-	-delta_H 0 # Not possible to calculate enthalpy of reaction LiOH
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction LiOH
+#         Enthalpy of formation:        -0 kcal/mol
 
 SO4-2 + Li+ = LiSO4-
         -llnl_gamma 4
         log_k 0.77
-	-delta_H 0 # Not possible to calculate enthalpy of reaction LiSO4-
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction LiSO4-
+#         Enthalpy of formation:        -0 kcal/mol
 
 2 HAcetate + Lu+3 = Lu(Acetate)2+ + 2 H+
         -llnl_gamma 4
         log_k -4.9625
-	-delta_H -38.5346 kJ/mol # Calculated enthalpy of reaction Lu(Acetate)2+
-#	Enthalpy of formation:	-409.31 kcal/mol
+          -delta_H -38.5346 kJ/mol # Calculated enthalpy of reaction Lu(Acetate)2+
+#         Enthalpy of formation:        -409.31 kcal/mol
         -analytic -2.7341e+1 2.5097e-3 -1.4157e+3 7.5026e+0 6.9682e+5
 #       -Range:  0-300
 
 3 HAcetate + Lu+3 = Lu(Acetate)3 + 3 H+
         -llnl_gamma 3
         log_k -8.3489
-	-delta_H -64.5173 kJ/mol # Calculated enthalpy of reaction Lu(Acetate)3
-#	Enthalpy of formation:	-531.62 kcal/mol
+          -delta_H -64.5173 kJ/mol # Calculated enthalpy of reaction Lu(Acetate)3
+#         Enthalpy of formation:        -531.62 kcal/mol
         -analytic -5.0225e+1 3.3508e-3 -6.2901e+2 1.3262e+1 9.0737e+5
 #       -Range:  0-300
 
 2 HCO3- + Lu+3 = Lu(CO3)2- + 2 H+
         -llnl_gamma 4
         log_k -6.8576
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Lu(CO3)2-
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Lu(CO3)2-
+#         Enthalpy of formation:        -0 kcal/mol
 
 2 HPO4-2 + Lu+3 = Lu(HPO4)2-
         -llnl_gamma 4
         log_k 10.3
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Lu(HPO4)2-
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Lu(HPO4)2-
+#         Enthalpy of formation:        -0 kcal/mol
 
 2 HPO4-2 + Lu+3 = Lu(PO4)2-3 + 2 H+
         -llnl_gamma 4
         log_k -2.7437
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Lu(PO4)2-3
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Lu(PO4)2-3
+#         Enthalpy of formation:        -0 kcal/mol
 
 2 SO4-2 + Lu+3 = Lu(SO4)2-
         -llnl_gamma 4
         log_k 5.3
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Lu(SO4)2-
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Lu(SO4)2-
+#         Enthalpy of formation:        -0 kcal/mol
 
 Lu+3 + HAcetate = LuAcetate+2 + H+
         -llnl_gamma 4.5
         log_k -2.1037
-	-delta_H -18.9703 kJ/mol # Calculated enthalpy of reaction LuAcetate+2
-#	Enthalpy of formation:	-288.534 kcal/mol
+          -delta_H -18.9703 kJ/mol # Calculated enthalpy of reaction LuAcetate+2
+#         Enthalpy of formation:        -288.534 kcal/mol
         -analytic -6.5982e+0 2.4512e-3 -1.2666e+3 1.4226e+0 4.0045e+5
 #       -Range:  0-300
 
 Lu+3 + HCO3- = LuCO3+ + H+
         -llnl_gamma 4
         log_k -2.0392
-	-delta_H 78.2324 kJ/mol # Calculated enthalpy of reaction LuCO3+
-#	Enthalpy of formation:	-314.1 kcal/mol
+          -delta_H 78.2324 kJ/mol # Calculated enthalpy of reaction LuCO3+
+#         Enthalpy of formation:        -314.1 kcal/mol
         -analytic 2.384e+2 5.4774e-2 -6.8317e+3 -9.45e+1 -1.0667e+2
 #       -Range:  0-300
 
 Lu+3 + Cl- = LuCl+2
         -llnl_gamma 4.5
         log_k -0.0579
-	-delta_H 13.5269 kJ/mol # Calculated enthalpy of reaction LuCl+2
-#	Enthalpy of formation:	-204.6 kcal/mol
+          -delta_H 13.5269 kJ/mol # Calculated enthalpy of reaction LuCl+2
+#         Enthalpy of formation:        -204.6 kcal/mol
         -analytic 6.6161e+1 3.6521e-2 -1.2938e+3 -2.9397e+1 -2.0209e+1
 #       -Range:  0-300
 
 2 Cl- + Lu+3 = LuCl2+
         -llnl_gamma 4
         log_k -0.6289
-	-delta_H 15.7569 kJ/mol # Calculated enthalpy of reaction LuCl2+
-#	Enthalpy of formation:	-244 kcal/mol
+          -delta_H 15.7569 kJ/mol # Calculated enthalpy of reaction LuCl2+
+#         Enthalpy of formation:        -244 kcal/mol
         -analytic 1.8608e+2 7.7283e-2 -4.2349e+3 -7.9007e+1 -6.6137e+1
 #       -Range:  0-300
 
 3 Cl- + Lu+3 = LuCl3
         -llnl_gamma 3
         log_k -1.1999
-	-delta_H 3.56895 kJ/mol # Calculated enthalpy of reaction LuCl3
-#	Enthalpy of formation:	-286.846 kcal/mol
+          -delta_H 3.56895 kJ/mol # Calculated enthalpy of reaction LuCl3
+#         Enthalpy of formation:        -286.846 kcal/mol
         -analytic 3.706e+2 1.2564e-1 -8.9374e+3 -1.5325e+2 -1.3957e+2
 #       -Range:  0-300
 
 4 Cl- + Lu+3 = LuCl4-
         -llnl_gamma 4
         log_k -1.771
-	-delta_H -25.8069 kJ/mol # Calculated enthalpy of reaction LuCl4-
-#	Enthalpy of formation:	-333.8 kcal/mol
+          -delta_H -25.8069 kJ/mol # Calculated enthalpy of reaction LuCl4-
+#         Enthalpy of formation:        -333.8 kcal/mol
         -analytic 3.8876e+2 1.22e-1 -8.6965e+3 -1.6071e+2 -1.3582e+2
 #       -Range:  0-300
 
 Lu+3 + F- = LuF+2
         -llnl_gamma 4.5
         log_k 4.8085
-	-delta_H 25.7316 kJ/mol # Calculated enthalpy of reaction LuF+2
-#	Enthalpy of formation:	-241.9 kcal/mol
+          -delta_H 25.7316 kJ/mol # Calculated enthalpy of reaction LuF+2
+#         Enthalpy of formation:        -241.9 kcal/mol
         -analytic 9.0303e+1 4.0963e-2 -2.414e+3 -3.6203e+1 -3.7694e+1
 #       -Range:  0-300
 
 2 F- + Lu+3 = LuF2+
         -llnl_gamma 4
         log_k 8.4442
-	-delta_H 14.2256 kJ/mol # Calculated enthalpy of reaction LuF2+
-#	Enthalpy of formation:	-324.8 kcal/mol
+          -delta_H 14.2256 kJ/mol # Calculated enthalpy of reaction LuF2+
+#         Enthalpy of formation:        -324.8 kcal/mol
         -analytic 2.144e+2 8.2559e-2 -4.7009e+3 -8.679e+1 -7.3417e+1
 #       -Range:  0-300
 
 3 F- + Lu+3 = LuF3
         -llnl_gamma 3
         log_k 11.0999
-	-delta_H -12.3428 kJ/mol # Calculated enthalpy of reaction LuF3
-#	Enthalpy of formation:	-411.3 kcal/mol
+          -delta_H -12.3428 kJ/mol # Calculated enthalpy of reaction LuF3
+#         Enthalpy of formation:        -411.3 kcal/mol
         -analytic 4.0247e+2 1.3233e-1 -8.6775e+3 -1.6232e+2 -1.3552e+2
 #       -Range:  0-300
 
 4 F- + Lu+3 = LuF4-
         -llnl_gamma 4
         log_k 13.2967
-	-delta_H -64.0152 kJ/mol # Calculated enthalpy of reaction LuF4-
-#	Enthalpy of formation:	-503.8 kcal/mol
+          -delta_H -64.0152 kJ/mol # Calculated enthalpy of reaction LuF4-
+#         Enthalpy of formation:        -503.8 kcal/mol
         -analytic 4.2541e+2 1.307e-1 -7.4276e+3 -1.722e+2 -1.1603e+2
 #       -Range:  0-300
 
 Lu+3 + HPO4-2 + H+ = LuH2PO4+2
         -llnl_gamma 4.5
         log_k 9.595
-	-delta_H -23.786 kJ/mol # Calculated enthalpy of reaction LuH2PO4+2
-#	Enthalpy of formation:	-482.4 kcal/mol
+          -delta_H -23.786 kJ/mol # Calculated enthalpy of reaction LuH2PO4+2
+#         Enthalpy of formation:        -482.4 kcal/mol
         -analytic 9.4223e+1 6.1797e-2 1.1102e+3 -4.3131e+1 1.7296e+1
 #       -Range:  0-300
 
 Lu+3 + HCO3- = LuHCO3+2
         -llnl_gamma 4.5
         log_k 1.919
-	-delta_H 1.66523 kJ/mol # Calculated enthalpy of reaction LuHCO3+2
-#	Enthalpy of formation:	-332.4 kcal/mol
+          -delta_H 1.66523 kJ/mol # Calculated enthalpy of reaction LuHCO3+2
+#         Enthalpy of formation:        -332.4 kcal/mol
         -analytic 2.3187e+1 2.9604e-2 8.1268e+2 -1.3252e+1 1.2674e+1
 #       -Range:  0-300
 
 Lu+3 + HPO4-2 = LuHPO4+
         -llnl_gamma 4
         log_k 6
-	-delta_H 0 # Not possible to calculate enthalpy of reaction LuHPO4+
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction LuHPO4+
+#         Enthalpy of formation:        -0 kcal/mol
 
 NO3- + Lu+3 = LuNO3+2
         -llnl_gamma 4.5
         log_k 0.5813
-	-delta_H -41.7187 kJ/mol # Calculated enthalpy of reaction LuNO3+2
-#	Enthalpy of formation:	-227.3 kcal/mol
+          -delta_H -41.7187 kJ/mol # Calculated enthalpy of reaction LuNO3+2
+#         Enthalpy of formation:        -227.3 kcal/mol
         -analytic 1.7412e+0 2.3703e-2 3.2605e+3 -7.7334e+0 5.0876e+1
 #       -Range:  0-300
 
 Lu+3 + H2O = LuO+ + 2 H+
         -llnl_gamma 4
         log_k -15.3108
-	-delta_H 99.6503 kJ/mol # Calculated enthalpy of reaction LuO+
-#	Enthalpy of formation:	-212.4 kcal/mol
+          -delta_H 99.6503 kJ/mol # Calculated enthalpy of reaction LuO+
+#         Enthalpy of formation:        -212.4 kcal/mol
         -analytic 1.5946e+2 2.6603e-2 -1.2215e+4 -5.7276e+1 -1.9065e+2
 #       -Range:  0-300
 
 2 H2O + Lu+3 = LuO2- + 4 H+
         -llnl_gamma 4
         log_k -31.9411
-	-delta_H 258.713 kJ/mol # Calculated enthalpy of reaction LuO2-
-#	Enthalpy of formation:	-242.7 kcal/mol
+          -delta_H 258.713 kJ/mol # Calculated enthalpy of reaction LuO2-
+#         Enthalpy of formation:        -242.7 kcal/mol
         -analytic 1.1522e+2 5.0221e-3 -1.6847e+4 -3.7244e+1 -2.6292e+2
 #       -Range:  0-300
 
 2 H2O + Lu+3 = LuO2H + 3 H+
         -llnl_gamma 3
         log_k -23.878
-	-delta_H 206.832 kJ/mol # Calculated enthalpy of reaction LuO2H
-#	Enthalpy of formation:	-255.1 kcal/mol
+          -delta_H 206.832 kJ/mol # Calculated enthalpy of reaction LuO2H
+#         Enthalpy of formation:        -255.1 kcal/mol
         -analytic 2.8768e+2 4.2338e-2 -2.0443e+4 -1.033e+2 -3.1907e+2
 #       -Range:  0-300
 
 Lu+3 + H2O = LuOH+2 + H+
         -llnl_gamma 4.5
         log_k -7.6143
-	-delta_H 72.0359 kJ/mol # Calculated enthalpy of reaction LuOH+2
-#	Enthalpy of formation:	-219 kcal/mol
+          -delta_H 72.0359 kJ/mol # Calculated enthalpy of reaction LuOH+2
+#         Enthalpy of formation:        -219 kcal/mol
         -analytic 4.2937e+1 9.2421e-3 -4.9953e+3 -1.4769e+1 -7.796e+1
 #       -Range:  0-300
 
 Lu+3 + HPO4-2 = LuPO4 + H+
         -llnl_gamma 3
         log_k 0.6782
-	-delta_H 0 # Not possible to calculate enthalpy of reaction LuPO4
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction LuPO4
+#         Enthalpy of formation:        -0 kcal/mol
 
 SO4-2 + Lu+3 = LuSO4+
         -llnl_gamma 4
         log_k 3.5697
-	-delta_H 19.5393 kJ/mol # Calculated enthalpy of reaction LuSO4+
-#	Enthalpy of formation:	-380.63 kcal/mol
+          -delta_H 19.5393 kJ/mol # Calculated enthalpy of reaction LuSO4+
+#         Enthalpy of formation:        -380.63 kcal/mol
         -analytic 3.0108e+2 8.5238e-2 -8.8411e+3 -1.185e+2 -1.3805e+2
 #       -Range:  0-300
 
 2 HAcetate + Mg+2 = Mg(Acetate)2 + 2 H+
         -llnl_gamma 3
         log_k -7.473
-	-delta_H -23.8195 kJ/mol # Calculated enthalpy of reaction Mg(Acetate)2
-#	Enthalpy of formation:	-349.26 kcal/mol
+          -delta_H -23.8195 kJ/mol # Calculated enthalpy of reaction Mg(Acetate)2
+#         Enthalpy of formation:        -349.26 kcal/mol
         -analytic -4.3954e+1 -3.1842e-4 -1.2033e+3 1.3556e+1 6.3058e+5
 #       -Range:  0-300
 
 4 Mg+2 + 4 H2O = Mg4(OH)4+4 + 4 H+
         -llnl_gamma 5.5
         log_k -39.75
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Mg4(OH)4+4
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Mg4(OH)4+4
+#         Enthalpy of formation:        -0 kcal/mol
 
 Mg+2 + H2O + B(OH)3 = MgB(OH)4+ + H+
         -llnl_gamma 4
         log_k -7.3467
-	-delta_H 0 # Not possible to calculate enthalpy of reaction MgB(OH)4+
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction MgB(OH)4+
+#         Enthalpy of formation:        -0 kcal/mol
 
 Mg+2 + HAcetate = MgAcetate+ + H+
         -llnl_gamma 4
         log_k -3.4781
-	-delta_H -8.42239 kJ/mol # Calculated enthalpy of reaction MgAcetate+
-#	Enthalpy of formation:	-229.48 kcal/mol
+          -delta_H -8.42239 kJ/mol # Calculated enthalpy of reaction MgAcetate+
+#         Enthalpy of formation:        -229.48 kcal/mol
         -analytic -2.3548e+1 -1.6071e-3 -4.2228e+2 7.7009e+0 2.5981e+5
 #       -Range:  0-300
 
 Mg+2 + HCO3- = MgCO3 + H+
         -llnl_gamma 3
         log_k -7.3499
-	-delta_H 23.8279 kJ/mol # Calculated enthalpy of reaction MgCO3
-#	Enthalpy of formation:	-270.57 kcal/mol
+          -delta_H 23.8279 kJ/mol # Calculated enthalpy of reaction MgCO3
+#         Enthalpy of formation:        -270.57 kcal/mol
         -analytic 2.3465e+2 5.5538e-2 -8.3947e+3 -9.3104e+1 -1.3106e+2
 #       -Range:  0-300
 
 Mg+2 + Cl- = MgCl+
         -llnl_gamma 4
         log_k -0.1349
-	-delta_H -0.58576 kJ/mol # Calculated enthalpy of reaction MgCl+
-#	Enthalpy of formation:	-151.44 kcal/mol
+          -delta_H -0.58576 kJ/mol # Calculated enthalpy of reaction MgCl+
+#         Enthalpy of formation:        -151.44 kcal/mol
         -analytic 4.3363e+1 3.2858e-2 1.1878e+2 -2.1688e+1 1.8403e+0
 #       -Range:  0-300
 
 Mg+2 + F- = MgF+
         -llnl_gamma 4
         log_k 1.3524
-	-delta_H 2.37233 kJ/mol # Calculated enthalpy of reaction MgF+
-#	Enthalpy of formation:	-190.95 kcal/mol
+          -delta_H 2.37233 kJ/mol # Calculated enthalpy of reaction MgF+
+#         Enthalpy of formation:        -190.95 kcal/mol
         -analytic 6.4311e+1 3.5184e-2 -7.3241e+2 -2.8678e+1 -1.1448e+1
 #       -Range:  0-300
 
 Mg+2 + HPO4-2 + H+ = MgH2PO4+
         -llnl_gamma 4
         log_k 1.66
-	-delta_H 0 # Not possible to calculate enthalpy of reaction MgH2PO4+
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction MgH2PO4+
+#         Enthalpy of formation:        -0 kcal/mol
 
 Mg+2 + HCO3- = MgHCO3+
         -llnl_gamma 4
         log_k 1.0357
-	-delta_H 2.15476 kJ/mol # Calculated enthalpy of reaction MgHCO3+
-#	Enthalpy of formation:	-275.75 kcal/mol
+          -delta_H 2.15476 kJ/mol # Calculated enthalpy of reaction MgHCO3+
+#         Enthalpy of formation:        -275.75 kcal/mol
         -analytic 3.8459e+1 3.0076e-2 9.8068e+1 -1.8869e+1 1.5187e+0
 #       -Range:  0-300
 
 Mg+2 + HPO4-2 = MgHPO4
         -llnl_gamma 3
         log_k 2.91
-	-delta_H 0 # Not possible to calculate enthalpy of reaction MgHPO4
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction MgHPO4
+#         Enthalpy of formation:        -0 kcal/mol
 
 2 HPO4-2 + Mg+2 = MgP2O7-2 + H2O
         -llnl_gamma 4
         log_k 3.4727
-	-delta_H 38.5451 kJ/mol # Calculated enthalpy of reaction MgP2O7-2
-#	Enthalpy of formation:	-2725.74 kJ/mol
+          -delta_H 38.5451 kJ/mol # Calculated enthalpy of reaction MgP2O7-2
+#         Enthalpy of formation:        -2725.74 kJ/mol
         -analytic 4.8038e+2 1.253e-1 -1.5175e+4 -1.8724e+2 -2.3693e+2
 #       -Range:  0-300
 
 Mg+2 + HPO4-2 = MgPO4- + H+
         -llnl_gamma 4
         log_k -5.7328
-	-delta_H 0 # Not possible to calculate enthalpy of reaction MgPO4-
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction MgPO4-
+#         Enthalpy of formation:        -0 kcal/mol
 
 SO4-2 + Mg+2 = MgSO4
         -llnl_gamma 3
         log_k 2.4117
-	-delta_H 19.6051 kJ/mol # Calculated enthalpy of reaction MgSO4
-#	Enthalpy of formation:	-1355.96 kJ/mol
+          -delta_H 19.6051 kJ/mol # Calculated enthalpy of reaction MgSO4
+#         Enthalpy of formation:        -1355.96 kJ/mol
         -analytic 1.7994e+2 6.4715e-2 -4.7314e+3 -7.3123e+1 -8.0408e+1
 #       -Range:  0-200
 
 2 HAcetate + Mn+2 = Mn(Acetate)2 + 2 H+
         -llnl_gamma 3
         log_k -7.4547
-	-delta_H -11.4893 kJ/mol # Calculated enthalpy of reaction Mn(Acetate)2
-#	Enthalpy of formation:	-287.67 kcal/mol
+          -delta_H -11.4893 kJ/mol # Calculated enthalpy of reaction Mn(Acetate)2
+#         Enthalpy of formation:        -287.67 kcal/mol
         -analytic -9.0558e-1 5.9656e-3 -4.3531e+3 -1.1063e+0 8.0323e+5
 #       -Range:  0-300
 
 3 HAcetate + Mn+2 = Mn(Acetate)3- + 3 H+
         -llnl_gamma 4
         log_k -11.8747
-	-delta_H -30.3591 kJ/mol # Calculated enthalpy of reaction Mn(Acetate)3-
-#	Enthalpy of formation:	-408.28 kcal/mol
+          -delta_H -30.3591 kJ/mol # Calculated enthalpy of reaction Mn(Acetate)3-
+#         Enthalpy of formation:        -408.28 kcal/mol
         -analytic -3.8531e+0 -9.914e-3 -1.2065e+4 5.1424e+0 2.0175e+6
 #       -Range:  0-300
 
 2 NO3- + Mn+2 = Mn(NO3)2
         -llnl_gamma 3
         log_k 0.6
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Mn(NO3)2
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Mn(NO3)2
+#         Enthalpy of formation:        -0 kcal/mol
 
 2 H2O + Mn+2 = Mn(OH)2 + 2 H+
         -llnl_gamma 3
         log_k -22.2
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Mn(OH)2
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Mn(OH)2
+#         Enthalpy of formation:        -0 kcal/mol
 
 3 H2O + Mn+2 = Mn(OH)3- + 3 H+
         -llnl_gamma 4
         log_k -34.2278
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Mn(OH)3-
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Mn(OH)3-
+#         Enthalpy of formation:        -0 kcal/mol
 
 4 H2O + Mn+2 = Mn(OH)4-2 + 4 H+
         -llnl_gamma 4
         log_k -48.3
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Mn(OH)4-2
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Mn(OH)4-2
+#         Enthalpy of formation:        -0 kcal/mol
 
 3 H2O + 2 Mn+2 = Mn2(OH)3+ + 3 H+
         -llnl_gamma 4
         log_k -23.9
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Mn2(OH)3+
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Mn2(OH)3+
+#         Enthalpy of formation:        -0 kcal/mol
 
 2 Mn+2 + H2O = Mn2OH+3 + H+
         -llnl_gamma 5
         log_k -10.56
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Mn2OH+3
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Mn2OH+3
+#         Enthalpy of formation:        -0 kcal/mol
 
 Mn+2 + HAcetate = MnAcetate+ + H+
         -llnl_gamma 4
         log_k -3.5404
-	-delta_H -3.07942 kJ/mol # Calculated enthalpy of reaction MnAcetate+
-#	Enthalpy of formation:	-169.56 kcal/mol
+          -delta_H -3.07942 kJ/mol # Calculated enthalpy of reaction MnAcetate+
+#         Enthalpy of formation:        -169.56 kcal/mol
         -analytic -1.4061e+1 1.8149e-3 -8.6438e+2 4.0354e+0 2.5831e+5
 #       -Range:  0-300
 
 Mn+2 + HCO3- = MnCO3 + H+
         -llnl_gamma 3
         log_k -5.8088
-	-delta_H 0 # Not possible to calculate enthalpy of reaction MnCO3
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction MnCO3
+#         Enthalpy of formation:        -0 kcal/mol
 
 Mn+2 + Cl- = MnCl+
         -llnl_gamma 4
         log_k 0.3013
-	-delta_H 18.3134 kJ/mol # Calculated enthalpy of reaction MnCl+
-#	Enthalpy of formation:	-88.28 kcal/mol
+          -delta_H 18.3134 kJ/mol # Calculated enthalpy of reaction MnCl+
+#         Enthalpy of formation:        -88.28 kcal/mol
         -analytic 8.7072e+1 4.0361e-2 -2.1786e+3 -3.6966e+1 -3.4022e+1
 #       -Range:  0-300
 
 3 Cl- + Mn+2 = MnCl3-
         -llnl_gamma 4
         log_k -0.3324
-	-delta_H 0 # Not possible to calculate enthalpy of reaction MnCl3-
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction MnCl3-
+#         Enthalpy of formation:        -0 kcal/mol
 
 Mn+2 + F- = MnF+
         -llnl_gamma 4
         log_k 1.43
-	-delta_H 0 # Not possible to calculate enthalpy of reaction MnF+
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction MnF+
+#         Enthalpy of formation:        -0 kcal/mol
 
 Mn+2 + HPO4-2 + H+ = MnH2PO4+
         -llnl_gamma 4
         log_k 8.5554
-	-delta_H 0 # Not possible to calculate enthalpy of reaction MnH2PO4+
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction MnH2PO4+
+#         Enthalpy of formation:        -0 kcal/mol
 
 Mn+2 + HCO3- = MnHCO3+
         -llnl_gamma 4
         log_k 0.8816
-	-delta_H 0 # Not possible to calculate enthalpy of reaction MnHCO3+
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction MnHCO3+
+#         Enthalpy of formation:        -0 kcal/mol
 
 Mn+2 + HPO4-2 = MnHPO4
         -llnl_gamma 3
         log_k 3.58
-	-delta_H 0 # Not possible to calculate enthalpy of reaction MnHPO4
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction MnHPO4
+#         Enthalpy of formation:        -0 kcal/mol
 
 NO3- + Mn+2 = MnNO3+
         -llnl_gamma 4
         log_k 0.2
-	-delta_H 0 # Not possible to calculate enthalpy of reaction MnNO3+
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction MnNO3+
+#         Enthalpy of formation:        -0 kcal/mol
 
 1.5 H2O + 1.25 O2 + Mn+2 = MnO4- + 3 H+
         -llnl_gamma 3.5
         log_k -20.2963
-	-delta_H 123.112 kJ/mol # Calculated enthalpy of reaction MnO4-
-#	Enthalpy of formation:	-129.4 kcal/mol
+          -delta_H 123.112 kJ/mol # Calculated enthalpy of reaction MnO4-
+#         Enthalpy of formation:        -129.4 kcal/mol
         -analytic 1.8544e+1 -1.7618e-2 -6.7332e+3 -3.3193e+0 -2.4924e+5
 #       -Range:  0-300
 
 Mn+2 + H2O = MnOH+ + H+
         -llnl_gamma 4
         log_k -10.59
-	-delta_H 0 # Not possible to calculate enthalpy of reaction MnOH+
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction MnOH+
+#         Enthalpy of formation:        -0 kcal/mol
 
 Mn+2 + HPO4-2 = MnPO4- + H+
         -llnl_gamma 4
         log_k -5.1318
-	-delta_H 0 # Not possible to calculate enthalpy of reaction MnPO4-
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction MnPO4-
+#         Enthalpy of formation:        -0 kcal/mol
 
 SO4-2 + Mn+2 = MnSO4
         -llnl_gamma 3
         log_k 2.3529
-	-delta_H 14.1168 kJ/mol # Calculated enthalpy of reaction MnSO4
-#	Enthalpy of formation:	-266.75 kcal/mol
+          -delta_H 14.1168 kJ/mol # Calculated enthalpy of reaction MnSO4
+#         Enthalpy of formation:        -266.75 kcal/mol
         -analytic 2.9448e+2 8.5294e-2 -8.1366e+3 -1.1729e+2 -1.2705e+2
 #       -Range:  0-300
 
 SeO4-2 + Mn+2 = MnSeO4
         -llnl_gamma 3
         log_k 2.43
-	-delta_H 0 # Not possible to calculate enthalpy of reaction MnSeO4
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction MnSeO4
+#         Enthalpy of formation:        -0 kcal/mol
 
 2 HAcetate + NH3 = NH4(Acetate)2- + H+
         -llnl_gamma 4
         log_k -0.1928
-	-delta_H -56.735 kJ/mol # Calculated enthalpy of reaction NH4(Acetate)2-
-#	Enthalpy of formation:	-265.2 kcal/mol
+          -delta_H -56.735 kJ/mol # Calculated enthalpy of reaction NH4(Acetate)2-
+#         Enthalpy of formation:        -265.2 kcal/mol
         -analytic 3.7137e+1 -1.2242e-2 -8.4764e+3 -8.4308e+0 1.3883e+6
 #       -Range:  0-300
 
 NH3 + H+ = NH4+
         -llnl_gamma 2.5
         log_k 9.241
-	-delta_H -51.9234 kJ/mol # Calculated enthalpy of reaction NH4+
-#	Enthalpy of formation:	-31.85 kcal/mol
+          -delta_H -51.9234 kJ/mol # Calculated enthalpy of reaction NH4+
+#         Enthalpy of formation:        -31.85 kcal/mol
         -analytic -1.4527e+1 -5.0518e-3 3.0447e+3 6.0865e+0 4.7515e+1
 #       -Range:  0-300
 
 NH3 + HAcetate = NH4Acetate
         -llnl_gamma 3
         log_k 4.6964
-	-delta_H -48.911 kJ/mol # Calculated enthalpy of reaction NH4Acetate
-#	Enthalpy of formation:	-147.23 kcal/mol
+          -delta_H -48.911 kJ/mol # Calculated enthalpy of reaction NH4Acetate
+#         Enthalpy of formation:        -147.23 kcal/mol
         -analytic 1.4104e+1 -4.3664e-3 -1.0746e+3 -3.6999e+0 4.1428e+5
 #       -Range:  0-300
 
 SO4-2 + NH3 + H+ = NH4SO4-
         -llnl_gamma 4
         log_k 0.94
-	-delta_H 0 # Not possible to calculate enthalpy of reaction NH4SO4-
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction NH4SO4-
+#         Enthalpy of formation:        -0 kcal/mol
 
 Sb(OH)3 + NH3 = NH4SbO2 + H2O
         -llnl_gamma 3
         log_k -2.5797
-	-delta_H 0 # Not possible to calculate enthalpy of reaction NH4SbO2
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction NH4SbO2
+#         Enthalpy of formation:        -0 kcal/mol
 
 2 HAcetate + Na+ = Na(Acetate)2- + 2 H+
         -llnl_gamma 4
         log_k -9.9989
-	-delta_H -11.5771 kJ/mol # Calculated enthalpy of reaction Na(Acetate)2-
-#	Enthalpy of formation:	-292.4 kcal/mol
+          -delta_H -11.5771 kJ/mol # Calculated enthalpy of reaction Na(Acetate)2-
+#         Enthalpy of formation:        -292.4 kcal/mol
         -analytic -2.9232e+2 -5.5708e-2 9.6601e+3 1.0772e+2 1.5082e+2
 #       -Range:  0-300
 
 O_phthalate-2 + Na+ = Na(O_phthalate)-
         -llnl_gamma 4
         log_k 0.7
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Na(O_phthalate)-
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Na(O_phthalate)-
+#         Enthalpy of formation:        -0 kcal/mol
 
 2 Na+ + 2 HPO4-2 = Na2P2O7-2 + H2O
         -llnl_gamma 4
         log_k 0.4437
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Na2P2O7-2
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Na2P2O7-2
+#         Enthalpy of formation:        -0 kcal/mol
 
 2 H2O + Na+ + Al+3 = NaAlO2 + 4 H+
         -llnl_gamma 3
         log_k -23.6266
-	-delta_H 190.326 kJ/mol # Calculated enthalpy of reaction NaAlO2
-#	Enthalpy of formation:	-277.259 kcal/mol
+          -delta_H 190.326 kJ/mol # Calculated enthalpy of reaction NaAlO2
+#         Enthalpy of formation:        -277.259 kcal/mol
         -analytic 1.2288e+2 3.4921e-2 -1.2808e+4 -4.6046e+1 -1.999e+2
 #       -Range:  0-300
 
 Na+ + H2O + B(OH)3 = NaB(OH)4 + H+
         -llnl_gamma 3
         log_k -8.974
-	-delta_H 0 # Not possible to calculate enthalpy of reaction NaB(OH)4
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction NaB(OH)4
+#         Enthalpy of formation:        -0 kcal/mol
 
 Na+ + Br- = NaBr
         -llnl_gamma 3
         log_k -1.3568
-	-delta_H 6.87431 kJ/mol # Calculated enthalpy of reaction NaBr
-#	Enthalpy of formation:	-84.83 kcal/mol
+          -delta_H 6.87431 kJ/mol # Calculated enthalpy of reaction NaBr
+#         Enthalpy of formation:        -84.83 kcal/mol
         -analytic 1.1871e+2 3.7271e-2 -3.4061e+3 -4.8386e+1 -5.3184e+1
 #       -Range:  0-300
 
 Na+ + HAcetate = NaAcetate + H+
         -llnl_gamma 3
         log_k -4.8606
-	-delta_H -0.029288 kJ/mol # Calculated enthalpy of reaction NaAcetate
-#	Enthalpy of formation:	-173.54 kcal/mol
+          -delta_H -0.029288 kJ/mol # Calculated enthalpy of reaction NaAcetate
+#         Enthalpy of formation:        -173.54 kcal/mol
         -analytic 6.4833e+0 -1.8739e-3 -2.0902e+3 -2.6121e+0 2.399e+5
 #       -Range:  0-300
 
 Na+ + HCO3- = NaCO3- + H+
         -llnl_gamma 4
         log_k -9.8144
-	-delta_H -5.6521 kJ/mol # Calculated enthalpy of reaction NaCO3-
-#	Enthalpy of formation:	-935.885 kJ/mol
+          -delta_H -5.6521 kJ/mol # Calculated enthalpy of reaction NaCO3-
+#         Enthalpy of formation:        -935.885 kJ/mol
         -analytic 1.6939e+2 5.3122e-4 -7.6768e+3 -6.2078e+1 -1.1984e+2
 #       -Range:  0-300
 
 Na+ + Cl- = NaCl
         -llnl_gamma 3
         log_k -0.777
-	-delta_H 5.21326 kJ/mol # Calculated enthalpy of reaction NaCl
-#	Enthalpy of formation:	-96.12 kcal/mol
+          -delta_H 5.21326 kJ/mol # Calculated enthalpy of reaction NaCl
+#         Enthalpy of formation:        -96.12 kcal/mol
         -analytic 1.1398e+2 3.6386e-2 -3.0847e+3 -4.6571e+1 -4.8167e+1
 #       -Range:  0-300
 
 Na+ + F- = NaF
         -llnl_gamma 3
         log_k -0.9976
-	-delta_H 7.20903 kJ/mol # Calculated enthalpy of reaction NaF
-#	Enthalpy of formation:	-135.86 kcal/mol
+          -delta_H 7.20903 kJ/mol # Calculated enthalpy of reaction NaF
+#         Enthalpy of formation:        -135.86 kcal/mol
         -analytic 1.2507e+2 3.8619e-2 -3.5436e+3 -5.0787e+1 -5.5332e+1
 #       -Range:  0-300
 
 Na+ + HCO3- = NaHCO3
         -llnl_gamma 3
         log_k 0.1541
-	-delta_H -13.7741 kJ/mol # Calculated enthalpy of reaction NaHCO3
-#	Enthalpy of formation:	-944.007 kJ/mol
+          -delta_H -13.7741 kJ/mol # Calculated enthalpy of reaction NaHCO3
+#         Enthalpy of formation:        -944.007 kJ/mol
         -analytic -9.0668e+1 -2.9866e-2 2.7947e+3 3.6515e+1 4.7489e+1
 #       -Range:  0-200
 
 2 HPO4-2 + Na+ + H+ = NaHP2O7-2 + H2O
         -llnl_gamma 4
         log_k 6.8498
-	-delta_H 0 # Not possible to calculate enthalpy of reaction NaHP2O7-2
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction NaHP2O7-2
+#         Enthalpy of formation:        -0 kcal/mol
 
 Na+ + HPO4-2 = NaHPO4-
         -llnl_gamma 4
         log_k 0.92
-	-delta_H 0 # Not possible to calculate enthalpy of reaction NaHPO4-
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction NaHPO4-
+#         Enthalpy of formation:        -0 kcal/mol
 
 SiO2 + Na+ + H2O = NaHSiO3 + H+
         -llnl_gamma 3
         log_k -8.304
-	-delta_H 11.6524 kJ/mol # Calculated enthalpy of reaction NaHSiO3
-#	Enthalpy of formation:	-332.74 kcal/mol
+          -delta_H 11.6524 kJ/mol # Calculated enthalpy of reaction NaHSiO3
+#         Enthalpy of formation:        -332.74 kcal/mol
         -analytic 3.6045e+1 -9.0411e-3 -6.6605e+3 -1.0447e+1 5.8415e+5
 #       -Range:  0-300
 
 Na+ + I- = NaI
         -llnl_gamma 3
         log_k -1.54
-	-delta_H 7.33455 kJ/mol # Calculated enthalpy of reaction NaI
-#	Enthalpy of formation:	-69.28 kcal/mol
+          -delta_H 7.33455 kJ/mol # Calculated enthalpy of reaction NaI
+#         Enthalpy of formation:        -69.28 kcal/mol
         -analytic 9.8742e+1 3.2917e-2 -2.7576e+3 -4.0748e+1 -4.3058e+1
 #       -Range:  0-300
 
 Na+ + H2O = NaOH + H+
         -llnl_gamma 3
         log_k -14.7948
-	-delta_H 53.6514 kJ/mol # Calculated enthalpy of reaction NaOH
-#	Enthalpy of formation:	-112.927 kcal/mol
+          -delta_H 53.6514 kJ/mol # Calculated enthalpy of reaction NaOH
+#         Enthalpy of formation:        -112.927 kcal/mol
         -analytic 8.7326e+1 2.3555e-2 -5.477e+3 -3.6678e+1 -8.5489e+1
 #       -Range:  0-300
 
 2 HPO4-2 + Na+ = NaP2O7-3 + H2O
         -llnl_gamma 4
         log_k -1.4563
-	-delta_H 0 # Not possible to calculate enthalpy of reaction NaP2O7-3
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction NaP2O7-3
+#         Enthalpy of formation:        -0 kcal/mol
 
 SO4-2 + Na+ = NaSO4-
         -llnl_gamma 4
         log_k 0.82
-	-delta_H 0 # Not possible to calculate enthalpy of reaction NaSO4-
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction NaSO4-
+#         Enthalpy of formation:        -0 kcal/mol
 
 2 HAcetate + Nd+3 = Nd(Acetate)2+ + 2 H+
         -llnl_gamma 4
         log_k -4.9771
-	-delta_H -22.6354 kJ/mol # Calculated enthalpy of reaction Nd(Acetate)2+
-#	Enthalpy of formation:	-404.11 kcal/mol
+          -delta_H -22.6354 kJ/mol # Calculated enthalpy of reaction Nd(Acetate)2+
+#         Enthalpy of formation:        -404.11 kcal/mol
         -analytic -2.2128e+1 1.0975e-3 -7.1543e+2 5.8799e+0 4.1748e+5
 #       -Range:  0-300
 
 3 HAcetate + Nd+3 = Nd(Acetate)3 + 3 H+
         -llnl_gamma 3
         log_k -8.2976
-	-delta_H -38.8694 kJ/mol # Calculated enthalpy of reaction Nd(Acetate)3
-#	Enthalpy of formation:	-524.09 kcal/mol
+          -delta_H -38.8694 kJ/mol # Calculated enthalpy of reaction Nd(Acetate)3
+#         Enthalpy of formation:        -524.09 kcal/mol
         -analytic -4.5726e+1 -2.6143e-3 5.9389e+2 1.2679e+1 4.332e+5
 #       -Range:  0-300
 
 2 HCO3- + Nd+3 = Nd(CO3)2- + 2 H+
         -llnl_gamma 4
         log_k -8.0576
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Nd(CO3)2-
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Nd(CO3)2-
+#         Enthalpy of formation:        -0 kcal/mol
 
 2 HPO4-2 + Nd+3 = Nd(HPO4)2-
         -llnl_gamma 4
         log_k 9.1
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Nd(HPO4)2-
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Nd(HPO4)2-
+#         Enthalpy of formation:        -0 kcal/mol
 
 # Redundant with NdO2-
 #4.0000 H2O + 1.0000 Nd+++  =  Nd(OH)4- +4.0000 H+
 #        -llnl_gamma           4.0
 #        log_k           -37.0803
-#	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Nd(OH)4-
-##	Enthalpy of formation:	-0 kcal/mol
+#         -delta_H  0                   # Not possible to calculate enthalpy of reaction  Nd(OH)4-
+##        Enthalpy of formation:        -0 kcal/mol
 
 2 HPO4-2 + Nd+3 = Nd(PO4)2-3 + 2 H+
         -llnl_gamma 4
         log_k -5.1437
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Nd(PO4)2-3
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Nd(PO4)2-3
+#         Enthalpy of formation:        -0 kcal/mol
 
 2 SO4-2 + Nd+3 = Nd(SO4)2-
         -llnl_gamma 4
         log_k -255.7478
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Nd(SO4)2-
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Nd(SO4)2-
+#         Enthalpy of formation:        -0 kcal/mol
 
 2 Nd+3 + 2 H2O = Nd2(OH)2+4 + 2 H+
         -llnl_gamma 5.5
         log_k -13.8902
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Nd2(OH)2+4
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Nd2(OH)2+4
+#         Enthalpy of formation:        -0 kcal/mol
 
 Nd+3 + HAcetate = NdAcetate+2 + H+
         -llnl_gamma 4.5
         log_k -2.0891
-	-delta_H -12.0081 kJ/mol # Calculated enthalpy of reaction NdAcetate+2
-#	Enthalpy of formation:	-285.47 kcal/mol
+          -delta_H -12.0081 kJ/mol # Calculated enthalpy of reaction NdAcetate+2
+#         Enthalpy of formation:        -285.47 kcal/mol
         -analytic -1.6006e+1 4.1948e-4 -3.6469e+2 4.928e+0 2.5187e+5
 #       -Range:  0-300
 
 Nd+3 + HCO3- = NdCO3+ + H+
         -llnl_gamma 4
         log_k -2.6256
-	-delta_H 91.6212 kJ/mol # Calculated enthalpy of reaction NdCO3+
-#	Enthalpy of formation:	-309.5 kcal/mol
+          -delta_H 91.6212 kJ/mol # Calculated enthalpy of reaction NdCO3+
+#         Enthalpy of formation:        -309.5 kcal/mol
         -analytic 2.3399e+2 5.3454e-2 -7.0513e+3 -9.25e+1 -1.101e+2
 #       -Range:  0-300
 
 Nd+3 + Cl- = NdCl+2
         -llnl_gamma 4.5
         log_k 0.3086
-	-delta_H 14.3637 kJ/mol # Calculated enthalpy of reaction NdCl+2
-#	Enthalpy of formation:	-203 kcal/mol
+          -delta_H 14.3637 kJ/mol # Calculated enthalpy of reaction NdCl+2
+#         Enthalpy of formation:        -203 kcal/mol
         -analytic 9.4587e+1 3.9331e-2 -2.42e+3 -3.955e+1 -3.779e+1
 #       -Range:  0-300
 
 2 Cl- + Nd+3 = NdCl2+
         -llnl_gamma 4
         log_k 0.0308
-	-delta_H 20.3593 kJ/mol # Calculated enthalpy of reaction NdCl2+
-#	Enthalpy of formation:	-241.5 kcal/mol
+          -delta_H 20.3593 kJ/mol # Calculated enthalpy of reaction NdCl2+
+#         Enthalpy of formation:        -241.5 kcal/mol
         -analytic 2.584e+2 8.4118e-2 -7.2056e+3 -1.0477e+2 -1.1251e+2
 #       -Range:  0-300
 
 3 Cl- + Nd+3 = NdCl3
         -llnl_gamma 3
         log_k -0.3203
-	-delta_H 15.0582 kJ/mol # Calculated enthalpy of reaction NdCl3
-#	Enthalpy of formation:	-282.7 kcal/mol
+          -delta_H 15.0582 kJ/mol # Calculated enthalpy of reaction NdCl3
+#         Enthalpy of formation:        -282.7 kcal/mol
         -analytic 4.9362e+2 1.3485e-1 -1.4309e+4 -1.9645e+2 -2.2343e+2
 #       -Range:  0-300
 
 4 Cl- + Nd+3 = NdCl4-
         -llnl_gamma 4
         log_k -0.7447
-	-delta_H -3.21331 kJ/mol # Calculated enthalpy of reaction NdCl4-
-#	Enthalpy of formation:	-327 kcal/mol
+          -delta_H -3.21331 kJ/mol # Calculated enthalpy of reaction NdCl4-
+#         Enthalpy of formation:        -327 kcal/mol
         -analytic 6.0548e+2 1.4227e-1 -1.8055e+4 -2.3765e+2 -2.8191e+2
 #       -Range:  0-300
 
 Nd+3 + F- = NdF+2
         -llnl_gamma 4.5
         log_k 4.3687
-	-delta_H 22.8028 kJ/mol # Calculated enthalpy of reaction NdF+2
-#	Enthalpy of formation:	-241.2 kcal/mol
+          -delta_H 22.8028 kJ/mol # Calculated enthalpy of reaction NdF+2
+#         Enthalpy of formation:        -241.2 kcal/mol
         -analytic 1.1461e+2 4.3014e-2 -3.2461e+3 -4.5326e+1 -5.0687e+1
 #       -Range:  0-300
 
 2 F- + Nd+3 = NdF2+
         -llnl_gamma 4
         log_k 7.5646
-	-delta_H 13.8072 kJ/mol # Calculated enthalpy of reaction NdF2+
-#	Enthalpy of formation:	-323.5 kcal/mol
+          -delta_H 13.8072 kJ/mol # Calculated enthalpy of reaction NdF2+
+#         Enthalpy of formation:        -323.5 kcal/mol
         -analytic 2.7901e+2 8.791e-2 -7.2424e+3 -1.1046e+2 -1.1309e+2
 #       -Range:  0-300
 
 3 F- + Nd+3 = NdF3
         -llnl_gamma 3
         log_k 9.8809
-	-delta_H -8.1588 kJ/mol # Calculated enthalpy of reaction NdF3
-#	Enthalpy of formation:	-408.9 kcal/mol
+          -delta_H -8.1588 kJ/mol # Calculated enthalpy of reaction NdF3
+#         Enthalpy of formation:        -408.9 kcal/mol
         -analytic 5.222e+2 1.4154e-1 -1.3697e+4 -2.0551e+2 -2.1388e+2
 #       -Range:  0-300
 
 4 F- + Nd+3 = NdF4-
         -llnl_gamma 4
         log_k 11.8307
-	-delta_H -48.5344 kJ/mol # Calculated enthalpy of reaction NdF4-
-#	Enthalpy of formation:	-498.7 kcal/mol
+          -delta_H -48.5344 kJ/mol # Calculated enthalpy of reaction NdF4-
+#         Enthalpy of formation:        -498.7 kcal/mol
         -analytic 6.1972e+2 1.462e-1 -1.5869e+4 -2.4175e+2 -2.478e+2
 #       -Range:  0-300
 
 Nd+3 + HPO4-2 + H+ = NdH2PO4+2
         -llnl_gamma 4.5
         log_k 9.5152
-	-delta_H -15.736 kJ/mol # Calculated enthalpy of reaction NdH2PO4+2
-#	Enthalpy of formation:	-479.076 kcal/mol
+          -delta_H -15.736 kJ/mol # Calculated enthalpy of reaction NdH2PO4+2
+#         Enthalpy of formation:        -479.076 kcal/mol
         -analytic 1.245e+2 6.4953e-2 -4.0524e+2 -5.3728e+1 -6.3603e+0
 #       -Range:  0-300
 
 Nd+3 + HCO3- = NdHCO3+2
         -llnl_gamma 4.5
         log_k 1.8457
-	-delta_H 9.19643 kJ/mol # Calculated enthalpy of reaction NdHCO3+2
-#	Enthalpy of formation:	-329.2 kcal/mol
+          -delta_H 9.19643 kJ/mol # Calculated enthalpy of reaction NdHCO3+2
+#         Enthalpy of formation:        -329.2 kcal/mol
         -analytic 5.553e+1 3.3254e-2 -7.3859e+2 -2.469e+1 -1.1542e+1
 #       -Range:  0-300
 
 Nd+3 + HPO4-2 = NdHPO4+
         -llnl_gamma 4
         log_k 5.4
-	-delta_H 0 # Not possible to calculate enthalpy of reaction NdHPO4+
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction NdHPO4+
+#         Enthalpy of formation:        -0 kcal/mol
 
 Nd+3 + NO3- = NdNO3+2
         -llnl_gamma 4.5
         log_k 0.7902
-	-delta_H -27.8529 kJ/mol # Calculated enthalpy of reaction NdNO3+2
-#	Enthalpy of formation:	-222.586 kcal/mol
+          -delta_H -27.8529 kJ/mol # Calculated enthalpy of reaction NdNO3+2
+#         Enthalpy of formation:        -222.586 kcal/mol
         -analytic 3.385e+1 2.7112e-2 1.4404e+3 -1.857e+1 2.2466e+1
 #       -Range:  0-300
 
 Nd+3 + H2O = NdO+ + 2 H+
         -llnl_gamma 4
         log_k -17.0701
-	-delta_H 116.386 kJ/mol # Calculated enthalpy of reaction NdO+
-#	Enthalpy of formation:	-207 kcal/mol
+          -delta_H 116.386 kJ/mol # Calculated enthalpy of reaction NdO+
+#         Enthalpy of formation:        -207 kcal/mol
         -analytic 1.8961e+2 3.0563e-2 -1.4153e+4 -6.8024e+1 -2.2089e+2
 #       -Range:  0-300
 2 H2O + Nd+3 = NdO2- + 4 H+
         -llnl_gamma 4
         log_k -37.0721
-	-delta_H 298.88 kJ/mol # Calculated enthalpy of reaction NdO2-
-#	Enthalpy of formation:	-231.7 kcal/mol
+          -delta_H 298.88 kJ/mol # Calculated enthalpy of reaction NdO2-
+#         Enthalpy of formation:        -231.7 kcal/mol
         -analytic 1.9606e+2 1.4784e-2 -2.1838e+4 -6.6399e+1 -3.4082e+2
 #       -Range:  0-300
 
 2 H2O + Nd+3 = NdO2H + 3 H+
         -llnl_gamma 3
         log_k -26.3702
-	-delta_H 230.681 kJ/mol # Calculated enthalpy of reaction NdO2H
-#	Enthalpy of formation:	-248 kcal/mol
+          -delta_H 230.681 kJ/mol # Calculated enthalpy of reaction NdO2H
+#         Enthalpy of formation:        -248 kcal/mol
         -analytic 3.4617e+2 4.5955e-2 -2.396e+4 -1.2361e+2 -3.7398e+2
 #       -Range:  0-300
 
 Nd+3 + H2O = NdOH+2 + H+
         -llnl_gamma 4.5
         log_k -8.1274
-	-delta_H 80.8223 kJ/mol # Calculated enthalpy of reaction NdOH+2
-#	Enthalpy of formation:	-215.5 kcal/mol
+          -delta_H 80.8223 kJ/mol # Calculated enthalpy of reaction NdOH+2
+#         Enthalpy of formation:        -215.5 kcal/mol
         -analytic 6.6963e+1 1.2182e-2 -6.2797e+3 -2.33e+1 -9.8008e+1
 #       -Range:  0-300
 
 Nd+3 + HPO4-2 = NdPO4 + H+
         -llnl_gamma 3
         log_k -0.5218
-	-delta_H 0 # Not possible to calculate enthalpy of reaction NdPO4
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction NdPO4
+#         Enthalpy of formation:        -0 kcal/mol
 
 SO4-2 + Nd+3 = NdSO4+
         -llnl_gamma 4
         log_k 3.643
-	-delta_H 20.0832 kJ/mol # Calculated enthalpy of reaction NdSO4+
-#	Enthalpy of formation:	-379.1 kcal/mol
+          -delta_H 20.0832 kJ/mol # Calculated enthalpy of reaction NdSO4+
+#         Enthalpy of formation:        -379.1 kcal/mol
         -analytic 3.0267e+2 8.5362e-2 -8.9211e+3 -1.1902e+2 -1.3929e+2
 #       -Range:  0-300
 
 2 HAcetate + Ni+2 = Ni(Acetate)2 + 2 H+
         -llnl_gamma 3
         log_k -7.1908
-	-delta_H -25.8571 kJ/mol # Calculated enthalpy of reaction Ni(Acetate)2
-#	Enthalpy of formation:	-251.28 kcal/mol
+          -delta_H -25.8571 kJ/mol # Calculated enthalpy of reaction Ni(Acetate)2
+#         Enthalpy of formation:        -251.28 kcal/mol
         -analytic -2.966e+1 1.0643e-3 -1.006e+3 7.9358e+0 5.2562e+5
 #       -Range:  0-300
 
 3 HAcetate + Ni+2 = Ni(Acetate)3- + 3 H+
         -llnl_gamma 4
         log_k -11.3543
-	-delta_H -53.6807 kJ/mol # Calculated enthalpy of reaction Ni(Acetate)3-
-#	Enthalpy of formation:	-374.03 kcal/mol
+          -delta_H -53.6807 kJ/mol # Calculated enthalpy of reaction Ni(Acetate)3-
+#         Enthalpy of formation:        -374.03 kcal/mol
         -analytic 5.085e+1 -8.2435e-3 -1.3049e+4 -1.541e+1 1.9704e+6
 #       -Range:  0-300
 
 2 NH3 + Ni+2 = Ni(NH3)2+2
         -llnl_gamma 4.5
         log_k 5.0598
-	-delta_H -29.7505 kJ/mol # Calculated enthalpy of reaction Ni(NH3)2+2
-#	Enthalpy of formation:	-246.398 kJ/mol
+          -delta_H -29.7505 kJ/mol # Calculated enthalpy of reaction Ni(NH3)2+2
+#         Enthalpy of formation:        -246.398 kJ/mol
         -analytic 1.0002e+2 5.2896e-3 -2.5967e+3 -3.5485e+1 -4.0548e+1
 #       -Range:  0-300
 
 6 NH3 + Ni+2 = Ni(NH3)6+2
         -llnl_gamma 4.5
         log_k 8.7344
-	-delta_H -88.0436 kJ/mol # Calculated enthalpy of reaction Ni(NH3)6+2
-#	Enthalpy of formation:	-630.039 kJ/mol
+          -delta_H -88.0436 kJ/mol # Calculated enthalpy of reaction Ni(NH3)6+2
+#         Enthalpy of formation:        -630.039 kJ/mol
         -analytic 1.9406e+2 -1.3467e-2 -5.2321e+3 -6.6168e+1 -8.1699e+1
 #       -Range:  0-300
 
 2 NO3- + Ni+2 = Ni(NO3)2
         -llnl_gamma 3
         log_k 0.1899
-	-delta_H -1.54153 kJ/mol # Calculated enthalpy of reaction Ni(NO3)2
-#	Enthalpy of formation:	-469.137 kJ/mol
+          -delta_H -1.54153 kJ/mol # Calculated enthalpy of reaction Ni(NO3)2
+#         Enthalpy of formation:        -469.137 kJ/mol
         -analytic -4.2544e+1 -1.0101e-2 1.3496e+3 1.6663e+1 2.2933e+1
 #       -Range:  0-200
 
 2 H2O + Ni+2 = Ni(OH)2 + 2 H+
         -llnl_gamma 3
         log_k -19.9902
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Ni(OH)2
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Ni(OH)2
+#         Enthalpy of formation:        -0 kcal/mol
 
 3 H2O + Ni+2 = Ni(OH)3- + 3 H+
         -llnl_gamma 4
         log_k -30.9852
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Ni(OH)3-
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Ni(OH)3-
+#         Enthalpy of formation:        -0 kcal/mol
 
 2 Ni+2 + H2O = Ni2OH+3 + H+
         -llnl_gamma 5
         log_k -10.7
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Ni2OH+3
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Ni2OH+3
+#         Enthalpy of formation:        -0 kcal/mol
 
 4 Ni+2 + 4 H2O = Ni4(OH)4+4 + 4 H+
         -llnl_gamma 5.5
         log_k -27.6803
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Ni4(OH)4+4
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Ni4(OH)4+4
+#         Enthalpy of formation:        -0 kcal/mol
 
 Ni+2 + Br- = NiBr+
         -llnl_gamma 4
         log_k -0.37
-	-delta_H 0 # Not possible to calculate enthalpy of reaction NiBr+
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction NiBr+
+#         Enthalpy of formation:        -0 kcal/mol
 
 Ni+2 + HAcetate = NiAcetate+ + H+
         -llnl_gamma 4
         log_k -3.3278
-	-delta_H -10.2508 kJ/mol # Calculated enthalpy of reaction NiAcetate+
-#	Enthalpy of formation:	-131.45 kcal/mol
+          -delta_H -10.2508 kJ/mol # Calculated enthalpy of reaction NiAcetate+
+#         Enthalpy of formation:        -131.45 kcal/mol
         -analytic -3.311e+0 1.6895e-3 -1.0556e+3 2.7168e-2 2.635e+5
 #       -Range:  0-300
 
 Ni+2 + Cl- = NiCl+
         -llnl_gamma 4
         log_k -0.9962
-	-delta_H 5.99567 kJ/mol # Calculated enthalpy of reaction NiCl+
-#	Enthalpy of formation:	-51.4 kcal/mol
+          -delta_H 5.99567 kJ/mol # Calculated enthalpy of reaction NiCl+
+#         Enthalpy of formation:        -51.4 kcal/mol
         -analytic 9.537e+1 3.8521e-2 -2.1746e+3 -4.0629e+1 -3.3961e+1
 #       -Range:  0-300
 
 2 HPO4-2 + Ni+2 + H+ = NiHP2O7- + H2O
         -llnl_gamma 4
         log_k 9.268
-	-delta_H 0 # Not possible to calculate enthalpy of reaction NiHP2O7-
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction NiHP2O7-
+#         Enthalpy of formation:        -0 kcal/mol
 
 Ni+2 + NO3- = NiNO3+
         -llnl_gamma 4
         log_k 0.4
-	-delta_H 0 # Not possible to calculate enthalpy of reaction NiNO3+
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction NiNO3+
+#         Enthalpy of formation:        -0 kcal/mol
 
 2 HPO4-2 + Ni+2 = NiP2O7-2 + H2O
         -llnl_gamma 4
         log_k 3.1012
-	-delta_H 9.68819 kJ/mol # Calculated enthalpy of reaction NiP2O7-2
-#	Enthalpy of formation:	-2342.61 kJ/mol
+          -delta_H 9.68819 kJ/mol # Calculated enthalpy of reaction NiP2O7-2
+#         Enthalpy of formation:        -2342.61 kJ/mol
         -analytic 4.6809e+2 1.0985e-1 -1.431e+4 -1.8173e+2 -2.2344e+2
 #       -Range:  0-300
 
 SO4-2 + Ni+2 = NiSO4
         -llnl_gamma 3
         log_k 2.1257
-	-delta_H 2.36814 kJ/mol # Calculated enthalpy of reaction NiSO4
-#	Enthalpy of formation:	-229.734 kcal/mol
+          -delta_H 2.36814 kJ/mol # Calculated enthalpy of reaction NiSO4
+#         Enthalpy of formation:        -229.734 kcal/mol
         -analytic 6.1187e+1 2.4211e-2 -1.218e+3 -2.513e+1 -2.0705e+1
 #       -Range:  0-200
 
 SeO4-2 + Ni+2 = NiSeO4
         -llnl_gamma 3
         log_k 2.67
-	-delta_H 0 # Not possible to calculate enthalpy of reaction NiSeO4
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction NiSeO4
+#         Enthalpy of formation:        -0 kcal/mol
 
 5 HCO3- + Np+4 = Np(CO3)5-6 + 5 H+
         -llnl_gamma 4
         log_k -13.344
-	-delta_H 92.7067 kJ/mol # Calculated enthalpy of reaction Np(CO3)5-6
-#	Enthalpy of formation:	-935.22 kcal/mol
+          -delta_H 92.7067 kJ/mol # Calculated enthalpy of reaction Np(CO3)5-6
+#         Enthalpy of formation:        -935.22 kcal/mol
         -analytic 6.3005e+2 2.3388e-1 -1.8328e+4 -2.6334e+2 -2.8618e+2
 #       -Range:  0-300
 
 2 HPO4-2 + 2 H+ + Np+3 = Np(H2PO4)2+
         -llnl_gamma 4
         log_k 3.7
-	-delta_H -1.55258 kJ/mol # Calculated enthalpy of reaction Np(H2PO4)2+
-#	Enthalpy of formation:	-743.981 kcal/mol
+          -delta_H -1.55258 kJ/mol # Calculated enthalpy of reaction Np(H2PO4)2+
+#         Enthalpy of formation:        -743.981 kcal/mol
         -analytic 7.8161e+2 2.8446e-1 -1.233e+4 -3.3194e+2 -2.1056e+2
 #       -Range: 25-150
 
 3 HPO4-2 + 3 H+ + Np+3 = Np(H2PO4)3
         -llnl_gamma 3
         log_k 5.6
-	-delta_H -21.8575 kJ/mol # Calculated enthalpy of reaction Np(H2PO4)3
-#	Enthalpy of formation:	-1057.65 kcal/mol
+          -delta_H -21.8575 kJ/mol # Calculated enthalpy of reaction Np(H2PO4)3
+#         Enthalpy of formation:        -1057.65 kcal/mol
         -analytic 1.515e+3 4.4939e-1 -3.2766e+4 -6.1975e+2 -5.5934e+2
 #       -Range: 25-150
 
 2 HPO4-2 + Np+4 = Np(HPO4)2
         -llnl_gamma 3
         log_k 23.7
-	-delta_H -35.24 kJ/mol # Calculated enthalpy of reaction Np(HPO4)2
-#	Enthalpy of formation:	-758.94 kcal/mol
+          -delta_H -35.24 kJ/mol # Calculated enthalpy of reaction Np(HPO4)2
+#         Enthalpy of formation:        -758.94 kcal/mol
         -analytic 4.7722e+2 2.1099e-1 -4.7296e+3 -2.0229e+2 -8.0831e+1
 #       -Range: 25-150
 
 3 HPO4-2 + Np+4 = Np(HPO4)3-2
         -llnl_gamma 4
         log_k 33.4
-	-delta_H -44.9093 kJ/mol # Calculated enthalpy of reaction Np(HPO4)3-2
-#	Enthalpy of formation:	-1070.07 kcal/mol
+          -delta_H -44.9093 kJ/mol # Calculated enthalpy of reaction Np(HPO4)3-2
+#         Enthalpy of formation:        -1070.07 kcal/mol
         -analytic -1.5951e+3 -3.6579e-1 5.1343e+4 6.3262e+2 8.7619e+2
 #       -Range: 25-150
 
 4 HPO4-2 + Np+4 = Np(HPO4)4-4
         -llnl_gamma 4
         log_k 43.2
-	-delta_H -67.0803 kJ/mol # Calculated enthalpy of reaction Np(HPO4)4-4
-#	Enthalpy of formation:	-1384.18 kcal/mol
+          -delta_H -67.0803 kJ/mol # Calculated enthalpy of reaction Np(HPO4)4-4
+#         Enthalpy of formation:        -1384.18 kcal/mol
         -analytic 5.8359e+3 1.5194e+0 -1.6349e+5 -2.3025e+3 -2.7903e+3
 #       -Range: 25-150
 
 5 HPO4-2 + Np+4 = Np(HPO4)5-6
         -llnl_gamma 4
         log_k 52
-	-delta_H -83.5401 kJ/mol # Calculated enthalpy of reaction Np(HPO4)5-6
-#	Enthalpy of formation:	-1696.93 kcal/mol
+          -delta_H -83.5401 kJ/mol # Calculated enthalpy of reaction Np(HPO4)5-6
+#         Enthalpy of formation:        -1696.93 kcal/mol
         -analytic -1.8082e+3 -2.0018e-1 7.5155e+4 6.74e+2 1.2824e+3
 #       -Range: 25-150
 
 2 H2O + Np+4 = Np(OH)2+2 + 2 H+
         -llnl_gamma 4.5
         log_k -2.8
-	-delta_H 77.0669 kJ/mol # Calculated enthalpy of reaction Np(OH)2+2
-#	Enthalpy of formation:	-251.102 kcal/mol
+          -delta_H 77.0669 kJ/mol # Calculated enthalpy of reaction Np(OH)2+2
+#         Enthalpy of formation:        -251.102 kcal/mol
         -analytic 2.9299e+3 6.5812e-1 -9.5085e+4 -1.1356e+3 -1.6227e+3
 #       -Range: 25-150
 
 3 H2O + Np+4 = Np(OH)3+ + 3 H+
         -llnl_gamma 4
         log_k -5.8
-	-delta_H 99.5392 kJ/mol # Calculated enthalpy of reaction Np(OH)3+
-#	Enthalpy of formation:	-314.048 kcal/mol
+          -delta_H 99.5392 kJ/mol # Calculated enthalpy of reaction Np(OH)3+
+#         Enthalpy of formation:        -314.048 kcal/mol
         -analytic -4.7723e+3 -1.181e+0 1.3545e+5 1.885e+3 2.3117e+3
 #       -Range: 25-150
 
 4 H2O + Np+4 = Np(OH)4 + 4 H+
         -llnl_gamma 3
         log_k -9.6
-	-delta_H 109.585 kJ/mol # Calculated enthalpy of reaction Np(OH)4
-#	Enthalpy of formation:	-379.964 kcal/mol
+          -delta_H 109.585 kJ/mol # Calculated enthalpy of reaction Np(OH)4
+#         Enthalpy of formation:        -379.964 kcal/mol
         -analytic -5.5904e+3 -1.3639e+0 1.6112e+5 2.2013e+3 2.7498e+3
 #       -Range: 25-150
 
 2 SO4-2 + Np+4 = Np(SO4)2
         -llnl_gamma 3
         log_k 9.9
-	-delta_H 40.005 kJ/mol # Calculated enthalpy of reaction Np(SO4)2
-#	Enthalpy of formation:	-558.126 kcal/mol
+          -delta_H 40.005 kJ/mol # Calculated enthalpy of reaction Np(SO4)2
+#         Enthalpy of formation:        -558.126 kcal/mol
         -analytic -9.0765e+2 -1.8494e-1 2.7951e+4 3.5521e+2 4.7702e+2
 #       -Range: 25-150
 
 Np+4 + Cl- = NpCl+3
         -llnl_gamma 5
         log_k 0.2
-	-delta_H 20.3737 kJ/mol # Calculated enthalpy of reaction NpCl+3
-#	Enthalpy of formation:	-167.951 kcal/mol
+          -delta_H 20.3737 kJ/mol # Calculated enthalpy of reaction NpCl+3
+#         Enthalpy of formation:        -167.951 kcal/mol
         -analytic 8.3169e+2 2.6267e-1 -2.1618e+4 -3.3838e+2 -3.6898e+2
 #       -Range: 25-150
 
 2 Cl- + Np+4 = NpCl2+2
         -llnl_gamma 4.5
         log_k -0.1
-	-delta_H 94.5853 kJ/mol # Calculated enthalpy of reaction NpCl2+2
-#	Enthalpy of formation:	-190.147 kcal/mol
+          -delta_H 94.5853 kJ/mol # Calculated enthalpy of reaction NpCl2+2
+#         Enthalpy of formation:        -190.147 kcal/mol
         -analytic -1.5751e+3 -3.8759e-1 4.2054e+4 6.2619e+2 7.1777e+2
 #       -Range: 25-150
 
 Np+4 + F- = NpF+3
         -llnl_gamma 5
         log_k 8.7
-	-delta_H -3.43746 kJ/mol # Calculated enthalpy of reaction NpF+3
-#	Enthalpy of formation:	-213.859 kcal/mol
+          -delta_H -3.43746 kJ/mol # Calculated enthalpy of reaction NpF+3
+#         Enthalpy of formation:        -213.859 kcal/mol
         -analytic 2.7613e+0 1.3498e-3 -1.6411e+3 2.9074e+0 3.4192e+5
 #       -Range: 25-150
 
 2 F- + Np+4 = NpF2+2
         -llnl_gamma 4.5
         log_k 15.4
-	-delta_H 6.03094 kJ/mol # Calculated enthalpy of reaction NpF2+2
-#	Enthalpy of formation:	-291.746 kcal/mol
+          -delta_H 6.03094 kJ/mol # Calculated enthalpy of reaction NpF2+2
+#         Enthalpy of formation:        -291.746 kcal/mol
         -analytic -2.6793e+2 -4.2056e-2 9.7952e+3 1.0629e+2 1.6715e+2
 #       -Range: 25-150
 
 Np+3 + HPO4-2 + H+ = NpH2PO4+2
         -llnl_gamma 4.5
         log_k 2.4
-	-delta_H 6.0874 kJ/mol # Calculated enthalpy of reaction NpH2PO4+2
-#	Enthalpy of formation:	-433.34 kcal/mol
+          -delta_H 6.0874 kJ/mol # Calculated enthalpy of reaction NpH2PO4+2
+#         Enthalpy of formation:        -433.34 kcal/mol
         -analytic 6.0731e+3 1.4733e+0 -1.7919e+5 -2.388e+3 -3.0582e+3
 #       -Range: 25-150
 
 Np+4 + HPO4-2 = NpHPO4+2
         -llnl_gamma 4.5
         log_k 12.9
-	-delta_H 7.54554 kJ/mol # Calculated enthalpy of reaction NpHPO4+2
-#	Enthalpy of formation:	-439.899 kcal/mol
+          -delta_H 7.54554 kJ/mol # Calculated enthalpy of reaction NpHPO4+2
+#         Enthalpy of formation:        -439.899 kcal/mol
         -analytic -7.2792e+3 -1.7476e+0 2.177e+5 2.8624e+3 3.7154e+3
 #       -Range: 25-150
 
 2 HCO3- + NpO2+2 = NpO2(CO3)2-2 + 2 H+
         -llnl_gamma 4
         log_k -6.6576
-	-delta_H 57.2588 kJ/mol # Calculated enthalpy of reaction NpO2(CO3)2-2
-#	Enthalpy of formation:	-521.77 kcal/mol
+          -delta_H 57.2588 kJ/mol # Calculated enthalpy of reaction NpO2(CO3)2-2
+#         Enthalpy of formation:        -521.77 kcal/mol
         -analytic 2.6597e+2 7.585e-2 -9.9987e+3 -1.0576e+2 -1.561e+2
 #       -Range:  0-300
 
 2 HCO3- + NpO2+ = NpO2(CO3)2-3 + 2 H+
         -llnl_gamma 4
         log_k -13.6576
-	-delta_H 58.1553 kJ/mol # Calculated enthalpy of reaction NpO2(CO3)2-3
-#	Enthalpy of formation:	-549.642 kcal/mol
+          -delta_H 58.1553 kJ/mol # Calculated enthalpy of reaction NpO2(CO3)2-3
+#         Enthalpy of formation:        -549.642 kcal/mol
         -analytic 2.6012e+2 7.3174e-2 -1.025e+4 -1.0556e+2 -1.6002e+2
 #       -Range:  0-300
 
 3 HCO3- + NpO2+ = NpO2(CO3)3-5 + 3 H+
         -llnl_gamma 4
         log_k -22.4864
-	-delta_H 70.176 kJ/mol # Calculated enthalpy of reaction NpO2(CO3)3-5
-#	Enthalpy of formation:	-711.667 kcal/mol
+          -delta_H 70.176 kJ/mol # Calculated enthalpy of reaction NpO2(CO3)3-5
+#         Enthalpy of formation:        -711.667 kcal/mol
         -analytic 3.7433e+2 1.2938e-1 -1.2791e+4 -1.5861e+2 -1.997e+2
 #       -Range:  0-300
 
 3 HCO3- + NpO2+2 = NpO2(CO3)3-4 + 3 H+
         -llnl_gamma 4
         log_k -10.5864
-	-delta_H 3.14711 kJ/mol # Calculated enthalpy of reaction NpO2(CO3)3-4
-#	Enthalpy of formation:	-699.601 kcal/mol
+          -delta_H 3.14711 kJ/mol # Calculated enthalpy of reaction NpO2(CO3)3-4
+#         Enthalpy of formation:        -699.601 kcal/mol
         -analytic 3.7956e+2 1.1163e-1 -1.0607e+4 -1.5674e+2 -1.6562e+2
 #       -Range:  0-300
 
 NpO2+ + HCO3- = NpO2CO3- + H+
         -llnl_gamma 4
         log_k -5.7288
-	-delta_H 69.1634 kJ/mol # Calculated enthalpy of reaction NpO2CO3-
-#	Enthalpy of formation:	-382.113 kcal/mol
+          -delta_H 69.1634 kJ/mol # Calculated enthalpy of reaction NpO2CO3-
+#         Enthalpy of formation:        -382.113 kcal/mol
         -analytic 1.4634e+2 2.6576e-2 -8.2036e+3 -5.3534e+1 -1.2805e+2
 #       -Range:  0-300
 
 NpO2+ + Cl- = NpO2Cl
         -llnl_gamma 3
         log_k -0.4
-	-delta_H 15.4492 kJ/mol # Calculated enthalpy of reaction NpO2Cl
-#	Enthalpy of formation:	-269.986 kcal/mol
+          -delta_H 15.4492 kJ/mol # Calculated enthalpy of reaction NpO2Cl
+#         Enthalpy of formation:        -269.986 kcal/mol
         -analytic 4.5109e+2 9.0437e-2 -1.5453e+4 -1.7241e+2 -2.6371e+2
 #       -Range: 25-150
 
 NpO2+2 + Cl- = NpO2Cl+
         -llnl_gamma 4
         log_k -0.2
-	-delta_H 11.6239 kJ/mol # Calculated enthalpy of reaction NpO2Cl+
-#	Enthalpy of formation:	-242.814 kcal/mol
+          -delta_H 11.6239 kJ/mol # Calculated enthalpy of reaction NpO2Cl+
+#         Enthalpy of formation:        -242.814 kcal/mol
         -analytic -1.2276e+3 -2.5435e-1 3.8507e+4 4.7447e+2 6.5715e+2
 #       -Range: 25-150
 
 NpO2+ + F- = NpO2F
         -llnl_gamma 3
         log_k 1
-	-delta_H 34.2521 kJ/mol # Calculated enthalpy of reaction NpO2F
-#	Enthalpy of formation:	-305.709 kcal/mol
+          -delta_H 34.2521 kJ/mol # Calculated enthalpy of reaction NpO2F
+#         Enthalpy of formation:        -305.709 kcal/mol
         -analytic -1.9364e+2 -4.4083e-2 4.5602e+3 7.7791e+1 7.784e+1
 #       -Range: 25-150
 
 NpO2+2 + F- = NpO2F+
         -llnl_gamma 4
         log_k 4.6
-	-delta_H 0.883568 kJ/mol # Calculated enthalpy of reaction NpO2F+
-#	Enthalpy of formation:	-285.598 kcal/mol
+          -delta_H 0.883568 kJ/mol # Calculated enthalpy of reaction NpO2F+
+#         Enthalpy of formation:        -285.598 kcal/mol
         -analytic 9.632e+2 2.4799e-1 -2.7614e+4 -3.7985e+2 -4.7128e+2
 #       -Range: 25-150
 
 2 F- + NpO2+2 = NpO2F2
         -llnl_gamma 3
         log_k 7.8
-	-delta_H 2.60319 kJ/mol # Calculated enthalpy of reaction NpO2F2
-#	Enthalpy of formation:	-365.337 kcal/mol
+          -delta_H 2.60319 kJ/mol # Calculated enthalpy of reaction NpO2F2
+#         Enthalpy of formation:        -365.337 kcal/mol
         -analytic 1.9648e+2 6.4083e-2 -4.5601e+3 -7.779e+1 -7.784e+1
 #       -Range: 25-150
 
 NpO2+ + HPO4-2 + H+ = NpO2H2PO4
         -llnl_gamma 3
         log_k 0.6
-	-delta_H 18.717 kJ/mol # Calculated enthalpy of reaction NpO2H2PO4
-#	Enthalpy of formation:	-538.087 kcal/mol
+          -delta_H 18.717 kJ/mol # Calculated enthalpy of reaction NpO2H2PO4
+#         Enthalpy of formation:        -538.087 kcal/mol
         -analytic 1.089e+3 2.7738e-1 -3.0654e+4 -4.3171e+2 -5.2317e+2
 #       -Range: 25-150
 
 NpO2+2 + HPO4-2 + H+ = NpO2H2PO4+
         -llnl_gamma 4
         log_k 2.3
-	-delta_H 9.31014 kJ/mol # Calculated enthalpy of reaction NpO2H2PO4+
-#	Enthalpy of formation:	-512.249 kcal/mol
+          -delta_H 9.31014 kJ/mol # Calculated enthalpy of reaction NpO2H2PO4+
+#         Enthalpy of formation:        -512.249 kcal/mol
         -analytic -5.6996e+3 -1.4008e+0 1.6898e+5 2.2441e+3 2.8838e+3
 #       -Range: 25-150
 
 NpO2+2 + HPO4-2 = NpO2HPO4
         -llnl_gamma 3
         log_k 8.2
-	-delta_H -6.47609 kJ/mol # Calculated enthalpy of reaction NpO2HPO4
-#	Enthalpy of formation:	-516.022 kcal/mol
+          -delta_H -6.47609 kJ/mol # Calculated enthalpy of reaction NpO2HPO4
+#         Enthalpy of formation:        -516.022 kcal/mol
         -analytic 4.8515e+3 1.2189e+0 -1.4069e+5 -1.9135e+3 -2.4011e+3
 #       -Range: 25-150
 
 NpO2+ + HPO4-2 = NpO2HPO4-
         -llnl_gamma 4
         log_k 3.5
-	-delta_H 49.8668 kJ/mol # Calculated enthalpy of reaction NpO2HPO4-
-#	Enthalpy of formation:	-530.642 kcal/mol
+          -delta_H 49.8668 kJ/mol # Calculated enthalpy of reaction NpO2HPO4-
+#         Enthalpy of formation:        -530.642 kcal/mol
         -analytic -4.1705e+3 -9.9302e-1 1.2287e+5 1.6399e+3 2.0969e+3
 #       -Range: 25-150
 
 NpO2+ + H2O = NpO2OH + H+
         -llnl_gamma 3
         log_k -8.9
-	-delta_H 43.6285 kJ/mol # Calculated enthalpy of reaction NpO2OH
-#	Enthalpy of formation:	-291.635 kcal/mol
+          -delta_H 43.6285 kJ/mol # Calculated enthalpy of reaction NpO2OH
+#         Enthalpy of formation:        -291.635 kcal/mol
         -analytic -4.571e+2 -1.2286e-1 1.064e+4 1.8151e+2 1.8163e+2
 #       -Range: 25-150
 
 NpO2+2 + H2O = NpO2OH+ + H+
         -llnl_gamma 4
         log_k -5.2
-	-delta_H 43.3805 kJ/mol # Calculated enthalpy of reaction NpO2OH+
-#	Enthalpy of formation:	-263.608 kcal/mol
+          -delta_H 43.3805 kJ/mol # Calculated enthalpy of reaction NpO2OH+
+#         Enthalpy of formation:        -263.608 kcal/mol
         -analytic 1.7485e+2 4.0017e-2 -7.5154e+3 -6.7399e+1 -1.2823e+2
 #       -Range: 25-150
 
 SO4-2 + NpO2+2 = NpO2SO4
         -llnl_gamma 3
         log_k 3.3
-	-delta_H 19.8789 kJ/mol # Calculated enthalpy of reaction NpO2SO4
-#	Enthalpy of formation:	-418.308 kcal/mol
+          -delta_H 19.8789 kJ/mol # Calculated enthalpy of reaction NpO2SO4
+#         Enthalpy of formation:        -418.308 kcal/mol
         -analytic -1.5624e+2 7.3296e-3 6.7555e+3 5.4435e+1 1.1527e+2
 #       -Range: 25-150
 
 SO4-2 + NpO2+ = NpO2SO4-
         -llnl_gamma 4
         log_k 0.4
-	-delta_H 19.1395 kJ/mol # Calculated enthalpy of reaction NpO2SO4-
-#	Enthalpy of formation:	-446.571 kcal/mol
+          -delta_H 19.1395 kJ/mol # Calculated enthalpy of reaction NpO2SO4-
+#         Enthalpy of formation:        -446.571 kcal/mol
         -analytic -3.1804e+2 -9.3472e-2 7.6002e+3 1.2965e+2 1.2973e+2
 #       -Range: 25-150
 
 Np+3 + H2O = NpOH+2 + H+
         -llnl_gamma 4.5
         log_k -7
-	-delta_H 50.1031 kJ/mol # Calculated enthalpy of reaction NpOH+2
-#	Enthalpy of formation:	-182.322 kcal/mol
+          -delta_H 50.1031 kJ/mol # Calculated enthalpy of reaction NpOH+2
+#         Enthalpy of formation:        -182.322 kcal/mol
         -analytic 1.4062e+2 3.2671e-2 -6.7555e+3 -5.4435e+1 -1.1526e+2
 #       -Range: 25-150
 
 Np+4 + H2O = NpOH+3 + H+
         -llnl_gamma 5
         log_k -1
-	-delta_H 51.0089 kJ/mol # Calculated enthalpy of reaction NpOH+3
-#	Enthalpy of formation:	-189.013 kcal/mol
+          -delta_H 51.0089 kJ/mol # Calculated enthalpy of reaction NpOH+3
+#         Enthalpy of formation:        -189.013 kcal/mol
         -analytic -1.8373e+2 -5.2443e-2 2.7025e+3 7.6503e+1 4.6154e+1
 #       -Range: 25-150
 
 SO4-2 + Np+4 = NpSO4+2
         -llnl_gamma 4.5
         log_k 5.5
-	-delta_H 20.7377 kJ/mol # Calculated enthalpy of reaction NpSO4+2
-#	Enthalpy of formation:	-345.331 kcal/mol
+          -delta_H 20.7377 kJ/mol # Calculated enthalpy of reaction NpSO4+2
+#         Enthalpy of formation:        -345.331 kcal/mol
         -analytic 3.9477e+2 1.1981e-1 -1.0978e+4 -1.5687e+2 -1.8736e+2
 #       -Range: 25-150
 
 H2O = OH- + H+
         -llnl_gamma 3.5
         log_k -13.9951
-	-delta_H 55.8146 kJ/mol # Calculated enthalpy of reaction OH-
-#	Enthalpy of formation:	-54.977 kcal/mol
+          -delta_H 55.8146 kJ/mol # Calculated enthalpy of reaction OH-
+#         Enthalpy of formation:        -54.977 kcal/mol
         -analytic -6.7506e+1 -3.0619e-2 -1.9901e+3 2.8004e+1 -3.1033e+1
 #       -Range:  0-300
 
 2 HPO4-2 = P2O7-4 + H2O
         -llnl_gamma 4
         log_k -3.7463
-	-delta_H 27.2256 kJ/mol # Calculated enthalpy of reaction P2O7-4
-#	Enthalpy of formation:	-2271.1 kJ/mol
+          -delta_H 27.2256 kJ/mol # Calculated enthalpy of reaction P2O7-4
+#         Enthalpy of formation:        -2271.1 kJ/mol
         -analytic 4.0885e+2 1.3243e-1 -1.1373e+4 -1.6727e+2 -1.7758e+2
 #       -Range:  0-300
 
 3 H+ + HPO4-2 = PH4+ + 2 O2
         -llnl_gamma 4
         log_k -212.7409
-	-delta_H 0 # Not possible to calculate enthalpy of reaction PH4+
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction PH4+
+#         Enthalpy of formation:        -0 kcal/mol
 
 HPO4-2 + H+ + F- = PO3F-2 + H2O
         -llnl_gamma 4
         log_k 7.1993
-	-delta_H 0 # Not possible to calculate enthalpy of reaction PO3F-2
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction PO3F-2
+#         Enthalpy of formation:        -0 kcal/mol
 
 HPO4-2 = PO4-3 + H+
         -llnl_gamma 4
         log_k -12.3218
-	-delta_H 14.7068 kJ/mol # Calculated enthalpy of reaction PO4-3
-#	Enthalpy of formation:	-305.3 kcal/mol
+          -delta_H 14.7068 kJ/mol # Calculated enthalpy of reaction PO4-3
+#         Enthalpy of formation:        -305.3 kcal/mol
         -analytic -7.617e+1 -3.3574e-2 1.3405e+2 2.9658e+1 2.114e+0
 #       -Range:  0-300
 
 2 BrO3- + Pb+2 = Pb(BrO3)2
         -llnl_gamma 3
         log_k 5.1939
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Pb(BrO3)2
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Pb(BrO3)2
+#         Enthalpy of formation:        -0 kcal/mol
 
 2 HAcetate + Pb+2 = Pb(Acetate)2 + 2 H+
         -llnl_gamma 3
         log_k -6.1133
-	-delta_H 10.5437 kJ/mol # Calculated enthalpy of reaction Pb(Acetate)2
-#	Enthalpy of formation:	-229.46 kcal/mol
+          -delta_H 10.5437 kJ/mol # Calculated enthalpy of reaction Pb(Acetate)2
+#         Enthalpy of formation:        -229.46 kcal/mol
         -analytic -1.7315e+1 -1.0618e-3 -3.6365e+3 6.9263e+0 5.8659e+5
 #       -Range:  0-300
 
 3 HAcetate + Pb+2 = Pb(Acetate)3- + 3 H+
         -llnl_gamma 4
         log_k -8.972
-	-delta_H -2.84512 kJ/mol # Calculated enthalpy of reaction Pb(Acetate)3-
-#	Enthalpy of formation:	-348.76 kcal/mol
+          -delta_H -2.84512 kJ/mol # Calculated enthalpy of reaction Pb(Acetate)3-
+#         Enthalpy of formation:        -348.76 kcal/mol
         -analytic 1.2417e+1 -3.1481e-3 -9.4152e+3 -1.6846e+0 1.3623e+6
 #       -Range:  0-300
 
 2 HCO3- + Pb+2 = Pb(CO3)2-2 + 2 H+
         -llnl_gamma 4
         log_k -11.2576
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Pb(CO3)2-2
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Pb(CO3)2-2
+#         Enthalpy of formation:        -0 kcal/mol
 
 2 ClO3- + Pb+2 = Pb(ClO3)2
         -llnl_gamma 3
         log_k -0.5133
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Pb(ClO3)2
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Pb(ClO3)2
+#         Enthalpy of formation:        -0 kcal/mol
 
 2 H2O + Pb+2 = Pb(OH)2 + 2 H+
         -llnl_gamma 3
         log_k -17.0902
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Pb(OH)2
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Pb(OH)2
+#         Enthalpy of formation:        -0 kcal/mol
 
 3 H2O + Pb+2 = Pb(OH)3- + 3 H+
         -llnl_gamma 4
         log_k -28.0852
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Pb(OH)3-
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Pb(OH)3-
+#         Enthalpy of formation:        -0 kcal/mol
 
 2 Thiocyanate- + Pb+2 = Pb(Thiocyanate)2
         -llnl_gamma 3
         log_k 1.2455
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Pb(Thiocyanate)2
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Pb(Thiocyanate)2
+#         Enthalpy of formation:        -0 kcal/mol
 
 2 Pb+2 + H2O = Pb2OH+3 + H+
         -llnl_gamma 5
         log_k -6.3951
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Pb2OH+3
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Pb2OH+3
+#         Enthalpy of formation:        -0 kcal/mol
 
 4 H2O + 3 Pb+2 = Pb3(OH)4+2 + 4 H+
         -llnl_gamma 4.5
         log_k -23.8803
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Pb3(OH)4+2
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Pb3(OH)4+2
+#         Enthalpy of formation:        -0 kcal/mol
 
 4 Pb+2 + 4 H2O = Pb4(OH)4+4 + 4 H+
         -llnl_gamma 5.5
         log_k -20.8803
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Pb4(OH)4+4
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Pb4(OH)4+4
+#         Enthalpy of formation:        -0 kcal/mol
 
 8 H2O + 6 Pb+2 = Pb6(OH)8+4 + 8 H+
         -llnl_gamma 5.5
         log_k -43.5606
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Pb6(OH)8+4
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Pb6(OH)8+4
+#         Enthalpy of formation:        -0 kcal/mol
 
 Pb+2 + Br- = PbBr+
         -llnl_gamma 4
         log_k 1.1831
-	-delta_H 0 # Not possible to calculate enthalpy of reaction PbBr+
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction PbBr+
+#         Enthalpy of formation:        -0 kcal/mol
 
 2 Br- + Pb+2 = PbBr2
         -llnl_gamma 3
         log_k 1.5062
-	-delta_H 0 # Not possible to calculate enthalpy of reaction PbBr2
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction PbBr2
+#         Enthalpy of formation:        -0 kcal/mol
 
 3 Br- + Pb+2 = PbBr3-
         -llnl_gamma 4
         log_k 1.2336
-	-delta_H 0 # Not possible to calculate enthalpy of reaction PbBr3-
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction PbBr3-
+#         Enthalpy of formation:        -0 kcal/mol
 
 Pb+2 + BrO3- = PbBrO3+
         -llnl_gamma 4
         log_k 1.9373
-	-delta_H 0 # Not possible to calculate enthalpy of reaction PbBrO3+
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction PbBrO3+
+#         Enthalpy of formation:        -0 kcal/mol
 
 Pb+2 + HAcetate = PbAcetate+ + H+
         -llnl_gamma 4
         log_k -2.3603
-	-delta_H -2.33147e-15 kJ/mol # Calculated enthalpy of reaction PbAcetate+
-#	Enthalpy of formation:	-115.88 kcal/mol
+          -delta_H -2.33147e-15 kJ/mol # Calculated enthalpy of reaction PbAcetate+
+#         Enthalpy of formation:        -115.88 kcal/mol
         -analytic -2.6822e+1 1.0992e-3 7.3688e+2 8.4407e+0 7.0266e+4
 #       -Range:  0-300
 
 Pb+2 + HCO3- = PbCO3 + H+
         -llnl_gamma 3
         log_k -3.7488
-	-delta_H 0 # Not possible to calculate enthalpy of reaction PbCO3
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction PbCO3
+#         Enthalpy of formation:        -0 kcal/mol
 
 Pb+2 + Cl- = PbCl+
         -llnl_gamma 4
         log_k 1.4374
-	-delta_H 4.53127 kJ/mol # Calculated enthalpy of reaction PbCl+
-#	Enthalpy of formation:	-38.63 kcal/mol
+          -delta_H 4.53127 kJ/mol # Calculated enthalpy of reaction PbCl+
+#         Enthalpy of formation:        -38.63 kcal/mol
         -analytic 1.1948e+2 4.3527e-2 -2.7666e+3 -4.919e+1 -4.3206e+1
 #       -Range:  0-300
 
 2 Cl- + Pb+2 = PbCl2
         -llnl_gamma 3
         log_k 2.0026
-	-delta_H 8.14206 kJ/mol # Calculated enthalpy of reaction PbCl2
-#	Enthalpy of formation:	-77.7 kcal/mol
+          -delta_H 8.14206 kJ/mol # Calculated enthalpy of reaction PbCl2
+#         Enthalpy of formation:        -77.7 kcal/mol
         -analytic 2.2537e+2 7.7574e-2 -5.5112e+3 -9.2131e+1 -8.6064e+1
 #       -Range:  0-300
 
 3 Cl- + Pb+2 = PbCl3-
         -llnl_gamma 4
         log_k 1.6881
-	-delta_H 7.86174 kJ/mol # Calculated enthalpy of reaction PbCl3-
-#	Enthalpy of formation:	-117.7 kcal/mol
+          -delta_H 7.86174 kJ/mol # Calculated enthalpy of reaction PbCl3-
+#         Enthalpy of formation:        -117.7 kcal/mol
         -analytic 2.5254e+2 8.9159e-2 -6.0116e+3 -1.0395e+2 -9.388e+1
 #       -Range:  0-300
 
 4 Cl- + Pb+2 = PbCl4-2
         -llnl_gamma 4
         log_k 1.4909
-	-delta_H -7.18811 kJ/mol # Calculated enthalpy of reaction PbCl4-2
-#	Enthalpy of formation:	-161.23 kcal/mol
+          -delta_H -7.18811 kJ/mol # Calculated enthalpy of reaction PbCl4-2
+#         Enthalpy of formation:        -161.23 kcal/mol
         -analytic 1.4048e+2 7.6332e-2 -1.1507e+3 -6.3786e+1 -1.7997e+1
 #       -Range:  0-300
 
 Pb+2 + ClO3- = PbClO3+
         -llnl_gamma 4
         log_k -0.2208
-	-delta_H 0 # Not possible to calculate enthalpy of reaction PbClO3+
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction PbClO3+
+#         Enthalpy of formation:        -0 kcal/mol
 
 Pb+2 + F- = PbF+
         -llnl_gamma 4
         log_k 0.8284
-	-delta_H 0 # Not possible to calculate enthalpy of reaction PbF+
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction PbF+
+#         Enthalpy of formation:        -0 kcal/mol
 
 2 F- + Pb+2 = PbF2
         -llnl_gamma 3
         log_k 1.6132
-	-delta_H 0 # Not possible to calculate enthalpy of reaction PbF2
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction PbF2
+#         Enthalpy of formation:        -0 kcal/mol
 
 Pb+2 + HPO4-2 + H+ = PbH2PO4+
         -llnl_gamma 4
         log_k 1.5
-	-delta_H 0 # Not possible to calculate enthalpy of reaction PbH2PO4+
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction PbH2PO4+
+#         Enthalpy of formation:        -0 kcal/mol
 
 Pb+2 + HPO4-2 = PbHPO4
         -llnl_gamma 3
         log_k 3.1
-	-delta_H 0 # Not possible to calculate enthalpy of reaction PbHPO4
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction PbHPO4
+#         Enthalpy of formation:        -0 kcal/mol
 
 Pb+2 + I- = PbI+
         -llnl_gamma 4
         log_k 1.9597
-	-delta_H 0 # Not possible to calculate enthalpy of reaction PbI+
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction PbI+
+#         Enthalpy of formation:        -0 kcal/mol
 
 2 I- + Pb+2 = PbI2
         -llnl_gamma 3
         log_k 2.7615
-	-delta_H 0 # Not possible to calculate enthalpy of reaction PbI2
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction PbI2
+#         Enthalpy of formation:        -0 kcal/mol
 
 3 I- + Pb+2 = PbI3-
         -llnl_gamma 4
         log_k 3.3355
-	-delta_H 0 # Not possible to calculate enthalpy of reaction PbI3-
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction PbI3-
+#         Enthalpy of formation:        -0 kcal/mol
 
 4 I- + Pb+2 = PbI4-2
         -llnl_gamma 4
         log_k 4.0672
-	-delta_H 0 # Not possible to calculate enthalpy of reaction PbI4-2
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction PbI4-2
+#         Enthalpy of formation:        -0 kcal/mol
 
 Pb+2 + NO3- = PbNO3+
         -llnl_gamma 4
         log_k 1.2271
-	-delta_H 0 # Not possible to calculate enthalpy of reaction PbNO3+
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction PbNO3+
+#         Enthalpy of formation:        -0 kcal/mol
 
 Pb+2 + H2O = PbOH+ + H+
         -llnl_gamma 4
         log_k -7.6951
-	-delta_H 0 # Not possible to calculate enthalpy of reaction PbOH+
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction PbOH+
+#         Enthalpy of formation:        -0 kcal/mol
 
 2 HPO4-2 + Pb+2 = PbP2O7-2 + H2O
         -llnl_gamma 4
         log_k 7.4136
-	-delta_H 0 # Not possible to calculate enthalpy of reaction PbP2O7-2
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction PbP2O7-2
+#         Enthalpy of formation:        -0 kcal/mol
 
 Thiocyanate- + Pb+2 = PbThiocyanate+
         -llnl_gamma 4
         log_k 0.9827
-	-delta_H 0 # Not possible to calculate enthalpy of reaction PbThiocyanate+
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction PbThiocyanate+
+#         Enthalpy of formation:        -0 kcal/mol
 
 Pd+2 + Cl- = PdCl+
         -llnl_gamma 4
         log_k 6.0993
-	-delta_H -31.995 kJ/mol # Calculated enthalpy of reaction PdCl+
-#	Enthalpy of formation:	-5.5 kcal/mol
+          -delta_H -31.995 kJ/mol # Calculated enthalpy of reaction PdCl+
+#         Enthalpy of formation:        -5.5 kcal/mol
         -analytic 7.2852e+1 3.6886e-2 7.3102e+2 -3.2402e+1 1.1385e+1
 #       -Range:  0-300
 
 2 Cl- + Pd+2 = PdCl2
         -llnl_gamma 3
         log_k 10.7327
-	-delta_H -66.1658 kJ/mol # Calculated enthalpy of reaction PdCl2
-#	Enthalpy of formation:	-53.6 kcal/mol
+          -delta_H -66.1658 kJ/mol # Calculated enthalpy of reaction PdCl2
+#         Enthalpy of formation:        -53.6 kcal/mol
         -analytic 1.6849e+2 7.9321e-2 8.2874e+2 -7.4416e+1 1.2882e+1
 #       -Range:  0-300
 
 3 Cl- + Pd+2 = PdCl3-
         -llnl_gamma 4
         log_k 13.0937
-	-delta_H -101.592 kJ/mol # Calculated enthalpy of reaction PdCl3-
-#	Enthalpy of formation:	-102 kcal/mol
+          -delta_H -101.592 kJ/mol # Calculated enthalpy of reaction PdCl3-
+#         Enthalpy of formation:        -102 kcal/mol
         -analytic 4.5978e+1 6.2999e-2 6.9333e+3 -3.0257e+1 1.0817e+2
 #       -Range:  0-300
 
 4 Cl- + Pd+2 = PdCl4-2
         -llnl_gamma 4
         log_k 15.1615
-	-delta_H -152.08 kJ/mol # Calculated enthalpy of reaction PdCl4-2
-#	Enthalpy of formation:	-154 kcal/mol
+          -delta_H -152.08 kJ/mol # Calculated enthalpy of reaction PdCl4-2
+#         Enthalpy of formation:        -154 kcal/mol
         -analytic -3.2209e+1 5.3432e-2 1.218e+4 -3.7814e+0 1.9006e+2
 #       -Range:  0-300
 
 Pd+2 + H2O = PdO + 2 H+
         -llnl_gamma 3
         log_k -2.19
-	-delta_H 6.43081 kJ/mol # Calculated enthalpy of reaction PdO
-#	Enthalpy of formation:	-24.7 kcal/mol
+          -delta_H 6.43081 kJ/mol # Calculated enthalpy of reaction PdO
+#         Enthalpy of formation:        -24.7 kcal/mol
         -analytic 1.3587e+2 2.9292e-2 -4.6645e+3 -5.2997e+1 -7.2825e+1
 #       -Range:  0-300
 
 Pd+2 + H2O = PdOH+ + H+
         -llnl_gamma 4
         log_k -1.0905
-	-delta_H -3.19239 kJ/mol # Calculated enthalpy of reaction PdOH+
-#	Enthalpy of formation:	-27 kcal/mol
+          -delta_H -3.19239 kJ/mol # Calculated enthalpy of reaction PdOH+
+#         Enthalpy of formation:        -27 kcal/mol
         -analytic 1.4291e+1 5.8382e-3 -1.9881e+2 -6.6475e+0 -3.1065e+0
 #       -Range:  0-300
 
 2 HCO3- + Pm+3 = Pm(CO3)2- + 2 H+
         -llnl_gamma 4
         log_k -7.9576
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Pm(CO3)2-
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Pm(CO3)2-
+#         Enthalpy of formation:        -0 kcal/mol
 
 2 HPO4-2 + Pm+3 = Pm(HPO4)2-
         -llnl_gamma 4
         log_k 9.2
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Pm(HPO4)2-
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Pm(HPO4)2-
+#         Enthalpy of formation:        -0 kcal/mol
 
 2 H2O + Pm+3 = Pm(OH)2+ + 2 H+
         -llnl_gamma 4
         log_k -16.7902
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Pm(OH)2+
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Pm(OH)2+
+#         Enthalpy of formation:        -0 kcal/mol
 
 3 H2O + Pm+3 = Pm(OH)3 + 3 H+
         -llnl_gamma 3
         log_k -26.1852
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Pm(OH)3
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Pm(OH)3
+#         Enthalpy of formation:        -0 kcal/mol
 
 2 HPO4-2 + Pm+3 = Pm(PO4)2-3 + 2 H+
         -llnl_gamma 4
         log_k -4.6837
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Pm(PO4)2-3
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Pm(PO4)2-3
+#         Enthalpy of formation:        -0 kcal/mol
 
 2 SO4-2 + Pm+3 = Pm(SO4)2-
         -llnl_gamma 4
         log_k 5.2
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Pm(SO4)2-
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Pm(SO4)2-
+#         Enthalpy of formation:        -0 kcal/mol
 
 Pm+3 + HCO3- = PmCO3+ + H+
         -llnl_gamma 4
         log_k -2.6288
-	-delta_H 0 # Not possible to calculate enthalpy of reaction PmCO3+
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction PmCO3+
+#         Enthalpy of formation:        -0 kcal/mol
 
 Pm+3 + Cl- = PmCl+2
         -llnl_gamma 4.5
         log_k 0.34
-	-delta_H 0 # Not possible to calculate enthalpy of reaction PmCl+2
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction PmCl+2
+#         Enthalpy of formation:        -0 kcal/mol
 
 Pm+3 + F- = PmF+2
         -llnl_gamma 4.5
         log_k 3.8
-	-delta_H 0 # Not possible to calculate enthalpy of reaction PmF+2
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction PmF+2
+#         Enthalpy of formation:        -0 kcal/mol
 
 Pm+3 + HPO4-2 + H+ = PmH2PO4+2
         -llnl_gamma 4.5
         log_k 9.6054
-	-delta_H 0 # Not possible to calculate enthalpy of reaction PmH2PO4+2
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction PmH2PO4+2
+#         Enthalpy of formation:        -0 kcal/mol
 
 Pm+3 + HCO3- = PmHCO3+2
         -llnl_gamma 4.5
         log_k 2.1
-	-delta_H 0 # Not possible to calculate enthalpy of reaction PmHCO3+2
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction PmHCO3+2
+#         Enthalpy of formation:        -0 kcal/mol
 
 Pm+3 + HPO4-2 = PmHPO4+
         -llnl_gamma 4
         log_k 5.5
-	-delta_H 0 # Not possible to calculate enthalpy of reaction PmHPO4+
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction PmHPO4+
+#         Enthalpy of formation:        -0 kcal/mol
 
 Pm+3 + NO3- = PmNO3+2
         -llnl_gamma 4.5
         log_k 1.1
-	-delta_H 0 # Not possible to calculate enthalpy of reaction PmNO3+2
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction PmNO3+2
+#         Enthalpy of formation:        -0 kcal/mol
 
 Pm+3 + H2O = PmOH+2 + H+
         -llnl_gamma 4.5
         log_k -7.9951
-	-delta_H 0 # Not possible to calculate enthalpy of reaction PmOH+2
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction PmOH+2
+#         Enthalpy of formation:        -0 kcal/mol
 
 Pm+3 + HPO4-2 = PmPO4 + H+
         -llnl_gamma 3
         log_k -0.3718
-	-delta_H 0 # Not possible to calculate enthalpy of reaction PmPO4
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction PmPO4
+#         Enthalpy of formation:        -0 kcal/mol
 
 SO4-2 + Pm+3 = PmSO4+
         -llnl_gamma 4
         log_k 3.5
-	-delta_H 0 # Not possible to calculate enthalpy of reaction PmSO4+
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction PmSO4+
+#         Enthalpy of formation:        -0 kcal/mol
 
 2 HAcetate + Pr+3 = Pr(Acetate)2+ + 2 H+
         -llnl_gamma 4
         log_k -4.8525
-	-delta_H -23.8906 kJ/mol # Calculated enthalpy of reaction Pr(Acetate)2+
-#	Enthalpy of formation:	-406.71 kcal/mol
+          -delta_H -23.8906 kJ/mol # Calculated enthalpy of reaction Pr(Acetate)2+
+#         Enthalpy of formation:        -406.71 kcal/mol
         -analytic -1.6464e+1 6.2989e-4 -4.4771e+2 3.6947e+0 3.3816e+5
 #       -Range:  0-300
 
 3 HAcetate + Pr+3 = Pr(Acetate)3 + 3 H+
         -llnl_gamma 3
         log_k -8.2023
-	-delta_H -40.3756 kJ/mol # Calculated enthalpy of reaction Pr(Acetate)3
-#	Enthalpy of formation:	-526.75 kcal/mol
+          -delta_H -40.3756 kJ/mol # Calculated enthalpy of reaction Pr(Acetate)3
+#         Enthalpy of formation:        -526.75 kcal/mol
         -analytic -1.2007e+1 4.9332e-4 0e+0 0e+0 3.2789e+5
 #       -Range:  0-300
 
 2 HCO3- + Pr+3 = Pr(CO3)2- + 2 H+
         -llnl_gamma 4
         log_k -8.1076
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Pr(CO3)2-
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Pr(CO3)2-
+#         Enthalpy of formation:        -0 kcal/mol
 
 2 HPO4-2 + Pr+3 = Pr(HPO4)2-
         -llnl_gamma 4
         log_k 8.9
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Pr(HPO4)2-
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Pr(HPO4)2-
+#         Enthalpy of formation:        -0 kcal/mol
 
 2 HPO4-2 + Pr+3 = Pr(PO4)2-3 + 2 H+
         -llnl_gamma 4
         log_k -5.5637
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Pr(PO4)2-3
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Pr(PO4)2-3
+#         Enthalpy of formation:        -0 kcal/mol
 
 2 SO4-2 + Pr+3 = Pr(SO4)2-
         -llnl_gamma 4
         log_k 4.9
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Pr(SO4)2-
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Pr(SO4)2-
+#         Enthalpy of formation:        -0 kcal/mol
 
 Pr+3 + HAcetate = PrAcetate+2 + H+
         -llnl_gamma 4.5
         log_k -2.0451
-	-delta_H -12.4683 kJ/mol # Calculated enthalpy of reaction PrAcetate+2
-#	Enthalpy of formation:	-287.88 kcal/mol
+          -delta_H -12.4683 kJ/mol # Calculated enthalpy of reaction PrAcetate+2
+#         Enthalpy of formation:        -287.88 kcal/mol
         -analytic -8.5624e+0 9.3878e-4 -5.7551e+2 2.2087e+0 2.4126e+5
 #       -Range:  0-300
 
 Pr+3 + HCO3- = PrCO3+ + H+
         -llnl_gamma 4
         log_k -2.7722
-	-delta_H 92.458 kJ/mol # Calculated enthalpy of reaction PrCO3+
-#	Enthalpy of formation:	-311.6 kcal/mol
+          -delta_H 92.458 kJ/mol # Calculated enthalpy of reaction PrCO3+
+#         Enthalpy of formation:        -311.6 kcal/mol
         -analytic 2.2079e+2 5.2156e-2 -6.5821e+3 -8.7701e+1 -1.0277e+2
 #       -Range:  0-300
 
 Pr+3 + Cl- = PrCl+2
         -llnl_gamma 4.5
         log_k 0.3086
-	-delta_H 14.3637 kJ/mol # Calculated enthalpy of reaction PrCl+2
-#	Enthalpy of formation:	-205.3 kcal/mol
+          -delta_H 14.3637 kJ/mol # Calculated enthalpy of reaction PrCl+2
+#         Enthalpy of formation:        -205.3 kcal/mol
         -analytic 7.5152e+1 3.7446e-2 -1.6661e+3 -3.249e+1 -2.602e+1
 #       -Range:  0-300
 
 2 Cl- + Pr+3 = PrCl2+
         -llnl_gamma 4
         log_k 0.0308
-	-delta_H 20.3593 kJ/mol # Calculated enthalpy of reaction PrCl2+
-#	Enthalpy of formation:	-243.8 kcal/mol
+          -delta_H 20.3593 kJ/mol # Calculated enthalpy of reaction PrCl2+
+#         Enthalpy of formation:        -243.8 kcal/mol
         -analytic 2.2848e+2 8.125e-2 -6.0401e+3 -9.3909e+1 -9.4318e+1
 #       -Range:  0-300
 
 3 Cl- + Pr+3 = PrCl3
         -llnl_gamma 3
         log_k -0.3203
-	-delta_H 14.2214 kJ/mol # Calculated enthalpy of reaction PrCl3
-#	Enthalpy of formation:	-285.2 kcal/mol
+          -delta_H 14.2214 kJ/mol # Calculated enthalpy of reaction PrCl3
+#         Enthalpy of formation:        -285.2 kcal/mol
         -analytic 4.5016e+2 1.3095e-1 -1.2588e+4 -1.8075e+2 -1.9656e+2
 #       -Range:  0-300
 
 4 Cl- + Pr+3 = PrCl4-
         -llnl_gamma 4
         log_k -0.7447
-	-delta_H -4.05011 kJ/mol # Calculated enthalpy of reaction PrCl4-
-#	Enthalpy of formation:	-329.5 kcal/mol
+          -delta_H -4.05011 kJ/mol # Calculated enthalpy of reaction PrCl4-
+#         Enthalpy of formation:        -329.5 kcal/mol
         -analytic 5.4245e+2 1.3647e-1 -1.5564e+4 -2.1485e+2 -2.4302e+2
 #       -Range:  0-300
 
 Pr+3 + F- = PrF+2
         -llnl_gamma 4.5
         log_k 4.2221
-	-delta_H 23.2212 kJ/mol # Calculated enthalpy of reaction PrF+2
-#	Enthalpy of formation:	-243.4 kcal/mol
+          -delta_H 23.2212 kJ/mol # Calculated enthalpy of reaction PrF+2
+#         Enthalpy of formation:        -243.4 kcal/mol
         -analytic 9.5146e+1 4.1115e-2 -2.5463e+3 -3.8236e+1 -3.976e+1
 #       -Range:  0-300
 
 2 F- + Pr+3 = PrF2+
         -llnl_gamma 4
         log_k 7.3447
-	-delta_H 14.644 kJ/mol # Calculated enthalpy of reaction PrF2+
-#	Enthalpy of formation:	-325.6 kcal/mol
+          -delta_H 14.644 kJ/mol # Calculated enthalpy of reaction PrF2+
+#         Enthalpy of formation:        -325.6 kcal/mol
         -analytic 2.4997e+2 8.5251e-2 -6.1908e+3 -9.9912e+1 -9.6675e+1
 #       -Range:  0-300
 
 3 F- + Pr+3 = PrF3
         -llnl_gamma 3
         log_k 9.661
-	-delta_H -6.4852 kJ/mol # Calculated enthalpy of reaction PrF3
-#	Enthalpy of formation:	-410.8 kcal/mol
+          -delta_H -6.4852 kJ/mol # Calculated enthalpy of reaction PrF3
+#         Enthalpy of formation:        -410.8 kcal/mol
         -analytic 4.7885e+2 1.3764e-1 -1.208e+4 -1.898e+2 -1.8864e+2
 #       -Range:  0-300
 
 4 F- + Pr+3 = PrF4-
         -llnl_gamma 4
         log_k 11.5375
-	-delta_H -47.2792 kJ/mol # Calculated enthalpy of reaction PrF4-
-#	Enthalpy of formation:	-500.7 kcal/mol
+          -delta_H -47.2792 kJ/mol # Calculated enthalpy of reaction PrF4-
+#         Enthalpy of formation:        -500.7 kcal/mol
         -analytic 5.5774e+2 1.4067e-1 -1.3523e+4 -2.1933e+2 -2.1118e+2
 #       -Range:  0-300
 
 Pr+3 + HPO4-2 + H+ = PrH2PO4+2
         -llnl_gamma 4.5
         log_k 9.595
-	-delta_H -16.2548 kJ/mol # Calculated enthalpy of reaction PrH2PO4+2
-#	Enthalpy of formation:	-481.5 kcal/mol
+          -delta_H -16.2548 kJ/mol # Calculated enthalpy of reaction PrH2PO4+2
+#         Enthalpy of formation:        -481.5 kcal/mol
         -analytic 1.0501e+2 6.3059e-2 3.8161e+2 -4.6656e+1 5.9234e+0
 #       -Range:  0-300
 
 Pr+3 + HCO3- = PrHCO3+2
         -llnl_gamma 4.5
         log_k 1.919
-	-delta_H -12.9788 kJ/mol # Calculated enthalpy of reaction PrHCO3+2
-#	Enthalpy of formation:	-336.8 kcal/mol
+          -delta_H -12.9788 kJ/mol # Calculated enthalpy of reaction PrHCO3+2
+#         Enthalpy of formation:        -336.8 kcal/mol
         -analytic 2.201e+1 2.8541e-2 1.4574e+3 -1.3522e+1 2.2734e+1
 #       -Range:  0-300
 
 Pr+3 + HPO4-2 = PrHPO4+
         -llnl_gamma 4
         log_k 5.4
-	-delta_H 0 # Not possible to calculate enthalpy of reaction PrHPO4+
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction PrHPO4+
+#         Enthalpy of formation:        -0 kcal/mol
 
 Pr+3 + NO3- = PrNO3+2
         -llnl_gamma 4.5
         log_k 0.6546
-	-delta_H -27.9115 kJ/mol # Calculated enthalpy of reaction PrNO3+2
-#	Enthalpy of formation:	-224.9 kcal/mol
+          -delta_H -27.9115 kJ/mol # Calculated enthalpy of reaction PrNO3+2
+#         Enthalpy of formation:        -224.9 kcal/mol
         -analytic 1.4297e+1 2.5214e-2 2.1756e+3 -1.149e+1 3.3943e+1
 #       -Range:  0-300
 
 Pr+3 + H2O = PrO+ + 2 H+
         -llnl_gamma 4
         log_k -17.29
-	-delta_H 117.642 kJ/mol # Calculated enthalpy of reaction PrO+
-#	Enthalpy of formation:	-209 kcal/mol
+          -delta_H 117.642 kJ/mol # Calculated enthalpy of reaction PrO+
+#         Enthalpy of formation:        -209 kcal/mol
         -analytic 1.7927e+2 2.9467e-2 -1.3815e+4 -6.4259e+1 -2.1562e+2
 #       -Range:  0-300
 
 2 H2O + Pr+3 = PrO2- + 4 H+
         -llnl_gamma 4
         log_k -37.5852
-	-delta_H 301.39 kJ/mol # Calculated enthalpy of reaction PrO2-
-#	Enthalpy of formation:	-233.4 kcal/mol
+          -delta_H 301.39 kJ/mol # Calculated enthalpy of reaction PrO2-
+#         Enthalpy of formation:        -233.4 kcal/mol
         -analytic -4.448e+1 -1.6327e-2 -7.9031e+3 1.9348e+1 -8.544e+5
 #       -Range:  0-300
 
 2 H2O + Pr+3 = PrO2H + 3 H+
         -llnl_gamma 3
         log_k -26.5901
-	-delta_H 231.517 kJ/mol # Calculated enthalpy of reaction PrO2H
-#	Enthalpy of formation:	-250.1 kcal/mol
+          -delta_H 231.517 kJ/mol # Calculated enthalpy of reaction PrO2H
+#         Enthalpy of formation:        -250.1 kcal/mol
         -analytic 3.393e+2 4.4894e-2 -2.3769e+4 -1.2106e+2 -3.7099e+2
 #       -Range:  0-300
 
 Pr+3 + H2O = PrOH+2 + H+
         -llnl_gamma 4.5
         log_k -8.274
-	-delta_H 81.2407 kJ/mol # Calculated enthalpy of reaction PrOH+2
-#	Enthalpy of formation:	-217.7 kcal/mol
+          -delta_H 81.2407 kJ/mol # Calculated enthalpy of reaction PrOH+2
+#         Enthalpy of formation:        -217.7 kcal/mol
         -analytic 5.6599e+1 1.1073e-2 -5.9197e+3 -1.9525e+1 -9.2388e+1
 #       -Range:  0-300
 
 Pr+3 + HPO4-2 = PrPO4 + H+
         -llnl_gamma 3
         log_k -0.7218
-	-delta_H 0 # Not possible to calculate enthalpy of reaction PrPO4
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction PrPO4
+#         Enthalpy of formation:        -0 kcal/mol
 
 SO4-2 + Pr+3 = PrSO4+
         -llnl_gamma 4
         log_k -3.687
-	-delta_H 19.6648 kJ/mol # Calculated enthalpy of reaction PrSO4+
-#	Enthalpy of formation:	-381.5 kcal/mol
+          -delta_H 19.6648 kJ/mol # Calculated enthalpy of reaction PrSO4+
+#         Enthalpy of formation:        -381.5 kcal/mol
         -analytic 2.9156e+2 8.4671e-2 -1.0638e+4 -1.1509e+2 -1.6608e+2
 #       -Range:  0-300
 
 2 HPO4-2 + Pu+4 = Pu(HPO4)2
         -llnl_gamma 3
         log_k 23.8483
-	-delta_H 25.9279 kJ/mol # Calculated enthalpy of reaction Pu(HPO4)2
-#	Enthalpy of formation:	-3094.13 kJ/mol
+          -delta_H 25.9279 kJ/mol # Calculated enthalpy of reaction Pu(HPO4)2
+#         Enthalpy of formation:        -3094.13 kJ/mol
         -analytic 9.2387e+2 3.2577e-1 -2.0881e+4 -3.7466e+2 -3.5492e+2
 #       -Range:  0-200
 
 3 HPO4-2 + Pu+4 = Pu(HPO4)3-2
         -llnl_gamma 4
         log_k 33.4599
-	-delta_H -6.49412 kJ/mol # Calculated enthalpy of reaction Pu(HPO4)3-2
-#	Enthalpy of formation:	-4418.63 kJ/mol
+          -delta_H -6.49412 kJ/mol # Calculated enthalpy of reaction Pu(HPO4)3-2
+#         Enthalpy of formation:        -4418.63 kJ/mol
         -analytic 6.4515e+2 2.3011e-1 -1.2752e+4 -2.5761e+2 -1.9917e+2
 #       -Range:  0-300
 
 4 HPO4-2 + Pu+4 = Pu(HPO4)4-4
         -llnl_gamma 4
         log_k 43.2467
-	-delta_H -77.4832 kJ/mol # Calculated enthalpy of reaction Pu(HPO4)4-4
-#	Enthalpy of formation:	-5781.7 kJ/mol
+          -delta_H -77.4832 kJ/mol # Calculated enthalpy of reaction Pu(HPO4)4-4
+#         Enthalpy of formation:        -5781.7 kJ/mol
         -analytic 8.5301e+2 3.073e-1 -1.3644e+4 -3.4573e+2 -2.1316e+2
 #       -Range:  0-300
 
 2 H2O + Pu+4 = Pu(OH)2+2 + 2 H+
         -llnl_gamma 4.5
         log_k -2.3235
-	-delta_H 74.3477 kJ/mol # Calculated enthalpy of reaction Pu(OH)2+2
-#	Enthalpy of formation:	-1033.22 kJ/mol
+          -delta_H 74.3477 kJ/mol # Calculated enthalpy of reaction Pu(OH)2+2
+#         Enthalpy of formation:        -1033.22 kJ/mol
         -analytic 7.5979e+1 6.8394e-3 -6.371e+3 -2.3833e+1 -9.9435e+1
 #       -Range:  0-300
 
 3 H2O + Pu+4 = Pu(OH)3+ + 3 H+
         -llnl_gamma 4
         log_k -5.281
-	-delta_H 96.578 kJ/mol # Calculated enthalpy of reaction Pu(OH)3+
-#	Enthalpy of formation:	-1296.83 kJ/mol
+          -delta_H 96.578 kJ/mol # Calculated enthalpy of reaction Pu(OH)3+
+#         Enthalpy of formation:        -1296.83 kJ/mol
         -analytic 1.0874e+2 1.4199e-2 -8.4954e+3 -3.6278e+1 -1.3259e+2
 #       -Range:  0-300
 
 4 H2O + Pu+4 = Pu(OH)4 + 4 H+
         -llnl_gamma 3
         log_k -9.5174
-	-delta_H 109.113 kJ/mol # Calculated enthalpy of reaction Pu(OH)4
-#	Enthalpy of formation:	-1570.13 kJ/mol
+          -delta_H 109.113 kJ/mol # Calculated enthalpy of reaction Pu(OH)4
+#         Enthalpy of formation:        -1570.13 kJ/mol
         -analytic 2.7913e+2 1.0252e-1 -1.1289e+4 -1.1369e+2 -1.9181e+2
 #       -Range:  0-200
 
 2 SO4-2 + Pu+4 = Pu(SO4)2
         -llnl_gamma 3
         log_k 10.2456
-	-delta_H 41.0122 kJ/mol # Calculated enthalpy of reaction Pu(SO4)2
-#	Enthalpy of formation:	-2314.08 kJ/mol
+          -delta_H 41.0122 kJ/mol # Calculated enthalpy of reaction Pu(SO4)2
+#         Enthalpy of formation:        -2314.08 kJ/mol
         -analytic 5.3705e+2 1.9308e-1 -1.3213e+4 -2.1824e+2 -2.2457e+2
 #       -Range:  0-200
 
 2 SO4-2 + Pu+3 = Pu(SO4)2-
         -llnl_gamma 4
         log_k 6.32
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Pu(SO4)2-
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Pu(SO4)2-
+#         Enthalpy of formation:        -0 kcal/mol
 
 Pu+4 + F- = PuF+3
         -llnl_gamma 5
         log_k 8.46
-	-delta_H 0 # Not possible to calculate enthalpy of reaction PuF+3
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction PuF+3
+#         Enthalpy of formation:        -0 kcal/mol
 
 2 F- + Pu+4 = PuF2+2
         -llnl_gamma 4.5
         log_k 15.4
-	-delta_H 0 # Not possible to calculate enthalpy of reaction PuF2+2
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction PuF2+2
+#         Enthalpy of formation:        -0 kcal/mol
 
 3 F- + Pu+4 = PuF3+
         -llnl_gamma 4
         log_k 5.3
-	-delta_H 0 # Not possible to calculate enthalpy of reaction PuF3+
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction PuF3+
+#         Enthalpy of formation:        -0 kcal/mol
 
 4 F- + Pu+4 = PuF4
         -llnl_gamma 3
         log_k 4.2
-	-delta_H 0 # Not possible to calculate enthalpy of reaction PuF4
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction PuF4
+#         Enthalpy of formation:        -0 kcal/mol
 
 Pu+3 + HPO4-2 + H+ = PuH2PO4+2
         -llnl_gamma 4.5
         log_k 9.6817
-	-delta_H 28.597 kJ/mol # Calculated enthalpy of reaction PuH2PO4+2
-#	Enthalpy of formation:	-1855.04 kJ/mol
+          -delta_H 28.597 kJ/mol # Calculated enthalpy of reaction PuH2PO4+2
+#         Enthalpy of formation:        -1855.04 kJ/mol
         -analytic 2.1595e+2 6.4502e-2 -6.4723e+3 -8.2341e+1 -1.0106e+2
 #       -Range:  0-300
 
 Pu+4 + HPO4-2 = PuHPO4+2
         -llnl_gamma 4.5
         log_k 13.0103
-	-delta_H 40.306 kJ/mol # Calculated enthalpy of reaction PuHPO4+2
-#	Enthalpy of formation:	-1787.67 kJ/mol
+          -delta_H 40.306 kJ/mol # Calculated enthalpy of reaction PuHPO4+2
+#         Enthalpy of formation:        -1787.67 kJ/mol
         -analytic 2.2662e+2 7.1073e-2 -6.9134e+3 -8.5504e+1 -1.0794e+2
 #       -Range:  0-300
 
 2 HCO3- + PuO2+2 = PuO2(CO3)2-2 + 2 H+
         -llnl_gamma 4
         log_k -5.7428
-	-delta_H 52.3345 kJ/mol # Calculated enthalpy of reaction PuO2(CO3)2-2
-#	Enthalpy of formation:	-2149.11 kJ/mol
+          -delta_H 52.3345 kJ/mol # Calculated enthalpy of reaction PuO2(CO3)2-2
+#         Enthalpy of formation:        -2149.11 kJ/mol
         -analytic 2.6589e+2 7.6132e-2 -9.7187e+3 -1.0577e+2 -1.5173e+2
 #       -Range:  0-300
 
 PuO2+2 + Cl- = PuO2Cl+
         -llnl_gamma 4
         log_k -0.2084
-	-delta_H 11.6127 kJ/mol # Calculated enthalpy of reaction PuO2Cl+
-#	Enthalpy of formation:	-977.045 kJ/mol
+          -delta_H 11.6127 kJ/mol # Calculated enthalpy of reaction PuO2Cl+
+#         Enthalpy of formation:        -977.045 kJ/mol
         -analytic 9.8385e+1 3.8617e-2 -2.521e+3 -4.1075e+1 -3.9367e+1
 #       -Range:  0-300
 
 PuO2+2 + F- = PuO2F+
         -llnl_gamma 4
         log_k 5.6674
-	-delta_H -5.2094 kJ/mol # Calculated enthalpy of reaction PuO2F+
-#	Enthalpy of formation:	-1162.13 kJ/mol
+          -delta_H -5.2094 kJ/mol # Calculated enthalpy of reaction PuO2F+
+#         Enthalpy of formation:        -1162.13 kJ/mol
         -analytic 1.1412e+2 4.1224e-2 -2.0503e+3 -4.6009e+1 -3.2027e+1
 #       -Range:  0-300
 
 2 F- + PuO2+2 = PuO2F2
         -llnl_gamma 3
         log_k 10.9669
-	-delta_H -15.4738 kJ/mol # Calculated enthalpy of reaction PuO2F2
-#	Enthalpy of formation:	-1507.75 kJ/mol
+          -delta_H -15.4738 kJ/mol # Calculated enthalpy of reaction PuO2F2
+#         Enthalpy of formation:        -1507.75 kJ/mol
         -analytic 2.5502e+2 9.1597e-2 -4.4557e+3 -1.0362e+2 -7.5752e+1
 #       -Range:  0-200
 
 3 F- + PuO2+2 = PuO2F3-
         -llnl_gamma 4
         log_k 15.916
-	-delta_H -29.4032 kJ/mol # Calculated enthalpy of reaction PuO2F3-
-#	Enthalpy of formation:	-1857.02 kJ/mol
+          -delta_H -29.4032 kJ/mol # Calculated enthalpy of reaction PuO2F3-
+#         Enthalpy of formation:        -1857.02 kJ/mol
         -analytic 3.6102e+2 8.6364e-2 -8.7129e+3 -1.3805e+2 -1.3606e+2
 #       -Range:  0-300
 
 4 F- + PuO2+2 = PuO2F4-2
         -llnl_gamma 4
         log_k 18.7628
-	-delta_H -39.9786 kJ/mol # Calculated enthalpy of reaction PuO2F4-2
-#	Enthalpy of formation:	-2202.95 kJ/mol
+          -delta_H -39.9786 kJ/mol # Calculated enthalpy of reaction PuO2F4-2
+#         Enthalpy of formation:        -2202.95 kJ/mol
         -analytic 4.6913e+2 1.3649e-1 -9.8336e+3 -1.851e+2 -1.5358e+2
 #       -Range:  0-300
 
 PuO2+2 + HPO4-2 + H+ = PuO2H2PO4+
         -llnl_gamma 4
         log_k 11.2059
-	-delta_H -6.63904 kJ/mol # Calculated enthalpy of reaction PuO2H2PO4+
-#	Enthalpy of formation:	-2120.3 kJ/mol
+          -delta_H -6.63904 kJ/mol # Calculated enthalpy of reaction PuO2H2PO4+
+#         Enthalpy of formation:        -2120.3 kJ/mol
         -analytic 2.1053e+2 6.8671e-2 -4.339e+3 -8.293e+1 -6.7768e+1
 #       -Range:  0-300
 
 PuO2+ + H2O = PuO2OH + H+
         -llnl_gamma 3
         log_k -9.6674
-	-delta_H 69.1763 kJ/mol # Calculated enthalpy of reaction PuO2OH
-#	Enthalpy of formation:	-1130.85 kJ/mol
+          -delta_H 69.1763 kJ/mol # Calculated enthalpy of reaction PuO2OH
+#         Enthalpy of formation:        -1130.85 kJ/mol
         -analytic 7.108e+1 2.6141e-2 -5.0337e+3 -2.8956e+1 -8.5504e+1
 #       -Range:  0-200
 
 PuO2+2 + H2O = PuO2OH+ + H+
         -llnl_gamma 4
         log_k -5.6379
-	-delta_H 45.2823 kJ/mol # Calculated enthalpy of reaction PuO2OH+
-#	Enthalpy of formation:	-1062.13 kJ/mol
+          -delta_H 45.2823 kJ/mol # Calculated enthalpy of reaction PuO2OH+
+#         Enthalpy of formation:        -1062.13 kJ/mol
         -analytic -3.9012e+0 1.1645e-3 -1.1299e+3 1.3419e+0 -1.4364e+5
 #       -Range:  0-300
 
 SO4-2 + PuO2+2 = PuO2SO4
         -llnl_gamma 3
         log_k 3.2658
-	-delta_H 20.0746 kJ/mol # Calculated enthalpy of reaction PuO2SO4
-#	Enthalpy of formation:	-1711.11 kJ/mol
+          -delta_H 20.0746 kJ/mol # Calculated enthalpy of reaction PuO2SO4
+#         Enthalpy of formation:        -1711.11 kJ/mol
         -analytic 2.0363e+2 7.3903e-2 -5.194e+3 -8.2833e+1 -8.8273e+1
 #       -Range:  0-200
 
 Pu+3 + H2O = PuOH+2 + H+
         -llnl_gamma 4.5
         log_k -7.968
-	-delta_H 53.5143 kJ/mol # Calculated enthalpy of reaction PuOH+2
-#	Enthalpy of formation:	-823.876 kJ/mol
+          -delta_H 53.5143 kJ/mol # Calculated enthalpy of reaction PuOH+2
+#         Enthalpy of formation:        -823.876 kJ/mol
         -analytic 3.0065e+0 3.0278e-3 -1.9675e+3 -1.61e+0 -1.1524e+5
 #       -Range:  0-300
 
 Pu+4 + H2O = PuOH+3 + H+
         -llnl_gamma 5
         log_k -0.5048
-	-delta_H 48.1823 kJ/mol # Calculated enthalpy of reaction PuOH+3
-#	Enthalpy of formation:	-773.549 kJ/mol
+          -delta_H 48.1823 kJ/mol # Calculated enthalpy of reaction PuOH+3
+#         Enthalpy of formation:        -773.549 kJ/mol
         -analytic 4.1056e+1 1.1119e-3 -3.9252e+3 -1.1609e+1 -6.126e+1
 #       -Range:  0-300
 
 SO4-2 + Pu+3 = PuSO4+
         -llnl_gamma 4
         log_k 3.4935
-	-delta_H 14.6006 kJ/mol # Calculated enthalpy of reaction PuSO4+
-#	Enthalpy of formation:	-1486.55 kJ/mol
+          -delta_H 14.6006 kJ/mol # Calculated enthalpy of reaction PuSO4+
+#         Enthalpy of formation:        -1486.55 kJ/mol
         -analytic 1.9194e+2 7.7154e-2 -4.2751e+3 -7.9646e+1 -6.6765e+1
 #       -Range:  0-300
 
 SO4-2 + Pu+4 = PuSO4+2
         -llnl_gamma 4.5
         log_k 5.771
-	-delta_H 12.3336 kJ/mol # Calculated enthalpy of reaction PuSO4+2
-#	Enthalpy of formation:	-1433.16 kJ/mol
+          -delta_H 12.3336 kJ/mol # Calculated enthalpy of reaction PuSO4+2
+#         Enthalpy of formation:        -1433.16 kJ/mol
         -analytic 1.9418e+2 7.5477e-2 -4.2767e+3 -7.9425e+1 -6.6792e+1
 #       -Range:  0-300
 
 2 HAcetate + Ra+2 = Ra(Acetate)2 + 2 H+
         -llnl_gamma 3
         log_k -7.9018
-	-delta_H 21.0874 kJ/mol # Calculated enthalpy of reaction Ra(Acetate)2
-#	Enthalpy of formation:	-353.26 kcal/mol
+          -delta_H 21.0874 kJ/mol # Calculated enthalpy of reaction Ra(Acetate)2
+#         Enthalpy of formation:        -353.26 kcal/mol
         -analytic 2.2767e+1 3.1254e-3 -6.4558e+3 -7.2253e+0 7.0689e+5
 #       -Range:  0-300
 
 Ra+2 + HAcetate = RaAcetate+ + H+
         -llnl_gamma 4
         log_k -3.709
-	-delta_H 11.7989 kJ/mol # Calculated enthalpy of reaction RaAcetate+
-#	Enthalpy of formation:	-239.38 kcal/mol
+          -delta_H 11.7989 kJ/mol # Calculated enthalpy of reaction RaAcetate+
+#         Enthalpy of formation:        -239.38 kcal/mol
         -analytic -1.8268e+1 2.9956e-3 1.9313e+1 5.2767e+0 4.9771e+4
 #       -Range:  0-300
 
 2 HAcetate + Rb+ = Rb(Acetate)2- + 2 H+
         -llnl_gamma 4
         log_k -9.7636
-	-delta_H -1.12968 kJ/mol # Calculated enthalpy of reaction Rb(Acetate)2-
-#	Enthalpy of formation:	-292.49 kcal/mol
+          -delta_H -1.12968 kJ/mol # Calculated enthalpy of reaction Rb(Acetate)2-
+#         Enthalpy of formation:        -292.49 kcal/mol
         -analytic -1.9198e+2 -4.2101e-2 5.5792e+3 7.1152e+1 8.7114e+1
 #       -Range:  0-300
 
 Rb+ + Br- = RbBr
         -llnl_gamma 3
         log_k -1.2168
-	-delta_H 13.9327 kJ/mol # Calculated enthalpy of reaction RbBr
-#	Enthalpy of formation:	-85.73 kcal/mol
+          -delta_H 13.9327 kJ/mol # Calculated enthalpy of reaction RbBr
+#         Enthalpy of formation:        -85.73 kcal/mol
         -analytic 1.2054e+2 3.3825e-2 -3.95e+3 -4.792e+1 -6.1671e+1
 #       -Range:  0-300
 
 Rb+ + HAcetate = RbAcetate + H+
         -llnl_gamma 3
         log_k -4.7279
-	-delta_H 4.89528 kJ/mol # Calculated enthalpy of reaction RbAcetate
-#	Enthalpy of formation:	-174.95 kcal/mol
+          -delta_H 4.89528 kJ/mol # Calculated enthalpy of reaction RbAcetate
+#         Enthalpy of formation:        -174.95 kcal/mol
         -analytic 1.5661e+1 -2.423e-3 -2.528e+3 -5.4433e+0 2.0344e+5
 #       -Range:  0-300
 
 Rb+ + Cl- = RbCl
         -llnl_gamma 3
         log_k -0.9595
-	-delta_H 13.1922 kJ/mol # Calculated enthalpy of reaction RbCl
-#	Enthalpy of formation:	-96.8 kcal/mol
+          -delta_H 13.1922 kJ/mol # Calculated enthalpy of reaction RbCl
+#         Enthalpy of formation:        -96.8 kcal/mol
         -analytic 1.2689e+2 3.5557e-2 -4.0822e+3 -5.0412e+1 -6.3736e+1
 #       -Range:  0-300
 
 Rb+ + F- = RbF
         -llnl_gamma 3
         log_k 0.9602
-	-delta_H 1.92464 kJ/mol # Calculated enthalpy of reaction RbF
-#	Enthalpy of formation:	-139.71 kcal/mol
+          -delta_H 1.92464 kJ/mol # Calculated enthalpy of reaction RbF
+#         Enthalpy of formation:        -139.71 kcal/mol
         -analytic 1.3893e+2 3.8188e-2 -3.8677e+3 -5.5109e+1 -6.0393e+1
 #       -Range:  0-300
 
 Rb+ + I- = RbI
         -llnl_gamma 3
         log_k -0.8136
-	-delta_H 7.1128 kJ/mol # Calculated enthalpy of reaction RbI
-#	Enthalpy of formation:	-71.92 kcal/mol
+          -delta_H 7.1128 kJ/mol # Calculated enthalpy of reaction RbI
+#         Enthalpy of formation:        -71.92 kcal/mol
         -analytic 1.1486e+2 3.3121e-2 -3.4217e+3 -4.6096e+1 -5.3426e+1
 #       -Range:  0-300
 
 2 Cl- + Ru+3 = Ru(Cl)2+
         -llnl_gamma 4
         log_k 3.7527
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Ru(Cl)2+
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Ru(Cl)2+
+#         Enthalpy of formation:        -0 kcal/mol
 
 3 Cl- + Ru+3 = Ru(Cl)3
         -llnl_gamma 3
         log_k 4.2976
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Ru(Cl)3
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Ru(Cl)3
+#         Enthalpy of formation:        -0 kcal/mol
 
 2 H2O + Ru+3 = Ru(OH)2+ + 2 H+
         -llnl_gamma 4
         log_k -3.5148
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Ru(OH)2+
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Ru(OH)2+
+#         Enthalpy of formation:        -0 kcal/mol
 
 Ru(OH)2+2 + Cl- = Ru(OH)2Cl+
         -llnl_gamma 4
         log_k 1.3858
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Ru(OH)2Cl+
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Ru(OH)2Cl+
+#         Enthalpy of formation:        -0 kcal/mol
 
 2 Cl- + Ru(OH)2+2 = Ru(OH)2Cl2
         -llnl_gamma 3
         log_k 1.8081
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Ru(OH)2Cl2
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Ru(OH)2Cl2
+#         Enthalpy of formation:        -0 kcal/mol
 
 3 Cl- + Ru(OH)2+2 = Ru(OH)2Cl3-
         -llnl_gamma 4
         log_k 1.6172
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Ru(OH)2Cl3-
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Ru(OH)2Cl3-
+#         Enthalpy of formation:        -0 kcal/mol
 
 4 Cl- + Ru(OH)2+2 = Ru(OH)2Cl4-2
         -llnl_gamma 4
         log_k 2.7052
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Ru(OH)2Cl4-2
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Ru(OH)2Cl4-2
+#         Enthalpy of formation:        -0 kcal/mol
 
 SO4-2 + Ru(OH)2+2 = Ru(OH)2SO4
         -llnl_gamma 3
         log_k 1.7941
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Ru(OH)2SO4
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Ru(OH)2SO4
+#         Enthalpy of formation:        -0 kcal/mol
 
 #3.0000 H2O + 1.0000 Ru++ + 0.5000 O2  =  Ru(OH)4 +2.0000 H+
 # Ru(OH)2++ +1.0000 H2O +0.5000 O2  =  4.0000 H+ + 1.0000 RuO4--             log_k           -25.2470
@@ -7367,99 +7367,99 @@ SO4-2 + Ru(OH)2+2 = Ru(OH)2SO4
 2 H2O + Ru(OH)2+2 = Ru(OH)4 + 2 H+
         -llnl_gamma 3
 #        log_k           +18.0322
-	log_k -7.0538
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Ru(OH)4
-#	Enthalpy of formation:	-0 kcal/mol
+          log_k -7.0538
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Ru(OH)4
+#         Enthalpy of formation:        -0 kcal/mol
 
 2 SO4-2 + Ru+3 = Ru(SO4)2-
         -llnl_gamma 4
         log_k 3.0627
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Ru(SO4)2-
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Ru(SO4)2-
+#         Enthalpy of formation:        -0 kcal/mol
 
 4 Ru(OH)2+2 + 4 H2O = Ru4(OH)12+4 + 4 H+
         -llnl_gamma 5.5
         log_k 7.196
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Ru4(OH)12+4
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Ru4(OH)12+4
+#         Enthalpy of formation:        -0 kcal/mol
 
 Ru+2 + Cl- = RuCl+
         -llnl_gamma 4
         log_k -0.4887
-	-delta_H 0 # Not possible to calculate enthalpy of reaction RuCl+
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction RuCl+
+#         Enthalpy of formation:        -0 kcal/mol
 
 Ru+3 + Cl- = RuCl+2
         -llnl_gamma 4.5
         log_k 2.1742
-	-delta_H 0 # Not possible to calculate enthalpy of reaction RuCl+2
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction RuCl+2
+#         Enthalpy of formation:        -0 kcal/mol
 
 4 Cl- + Ru+3 = RuCl4-
         -llnl_gamma 4
         log_k 4.1418
-	-delta_H 0 # Not possible to calculate enthalpy of reaction RuCl4-
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction RuCl4-
+#         Enthalpy of formation:        -0 kcal/mol
 
 5 Cl- + Ru+3 = RuCl5-2
         -llnl_gamma 4
         log_k 3.8457
-	-delta_H 0 # Not possible to calculate enthalpy of reaction RuCl5-2
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction RuCl5-2
+#         Enthalpy of formation:        -0 kcal/mol
 
 6 Cl- + Ru+3 = RuCl6-3
         -llnl_gamma 4
         log_k 3.4446
-	-delta_H 0 # Not possible to calculate enthalpy of reaction RuCl6-3
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction RuCl6-3
+#         Enthalpy of formation:        -0 kcal/mol
 
 Ru+3 + H2O = RuOH+2 + H+
         -llnl_gamma 4.5
         log_k -2.2392
-	-delta_H 0 # Not possible to calculate enthalpy of reaction RuOH+2
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction RuOH+2
+#         Enthalpy of formation:        -0 kcal/mol
 
 SO4-2 + Ru+2 = RuSO4
         -llnl_gamma 3
         log_k 2.3547
-	-delta_H 0 # Not possible to calculate enthalpy of reaction RuSO4
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction RuSO4
+#         Enthalpy of formation:        -0 kcal/mol
 
 SO4-2 + Ru+3 = RuSO4+
         -llnl_gamma 4
         log_k 1.9518
-	-delta_H 0 # Not possible to calculate enthalpy of reaction RuSO4+
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction RuSO4+
+#         Enthalpy of formation:        -0 kcal/mol
 
 HS- = S-2 + H+
         -llnl_gamma 5
         log_k -12.9351
-	-delta_H 49.0364 kJ/mol # Calculated enthalpy of reaction S-2
-#	Enthalpy of formation:	32.928 kJ/mol
+          -delta_H 49.0364 kJ/mol # Calculated enthalpy of reaction S-2
+#         Enthalpy of formation:        32.928 kJ/mol
         -analytic 9.7756e+1 3.2913e-2 -5.0784e+3 -4.1812e+1 -7.9273e+1
 #       -Range:  0-300
 
 2 H+ + 2 SO3-2 = S2O5-2 + H2O
         -llnl_gamma 4
         log_k 9.5934
-	-delta_H 0 # Not possible to calculate enthalpy of reaction S2O5-2
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction S2O5-2
+#         Enthalpy of formation:        -0 kcal/mol
         -analytic 0.12262E+3 0.62883E-1 -0.18005E+4 -0.50798E+2 -0.28132E+2
 #       -Range:  0-300
 
 2 H+ + SO3-2 = SO2 + H2O
         -llnl_gamma 3
         log_k 9.0656
-	-delta_H 26.7316 kJ/mol # Calculated enthalpy of reaction SO2
-#	Enthalpy of formation:	-77.194 kcal/mol
+          -delta_H 26.7316 kJ/mol # Calculated enthalpy of reaction SO2
+#         Enthalpy of formation:        -77.194 kcal/mol
         -analytic 9.4048e+1 6.2127e-2 -1.1072e+3 -4.031e+1 -1.7305e+1
 #       -Range:  0-300
 
 Sb(OH)3 + H+ = Sb(OH)2+ + H2O
         -llnl_gamma 4
         log_k 1.49
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Sb(OH)2+
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Sb(OH)2+
+#         Enthalpy of formation:        -0 kcal/mol
 
         -analytic -4.9192e+0 -1.6439e-4 1.4777e+3 6.0724e-1 2.3059e+1
 #       -Range:  0-300
@@ -7467,8 +7467,8 @@ Sb(OH)3 + H+ = Sb(OH)2+ + H2O
 Sb(OH)3 + H+ + F- = Sb(OH)2F + H2O
         -llnl_gamma 3
         log_k 7.17
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Sb(OH)2F
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Sb(OH)2F
+#         Enthalpy of formation:        -0 kcal/mol
 
         -analytic -1.6961e+2 5.7364e-2 2.7207e+4 3.7969e+1 -2.2834e+6
 #       -Range:  0-300
@@ -7476,8 +7476,8 @@ Sb(OH)3 + H+ + F- = Sb(OH)2F + H2O
 Sb(OH)3 + H2O = Sb(OH)4- + H+
         -llnl_gamma 4
         log_k -11.92
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Sb(OH)4-
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Sb(OH)4-
+#         Enthalpy of formation:        -0 kcal/mol
 
         -analytic 4.9839e+1 -6.7112e-3 -4.8976e+3 -1.7138e+1 -8.3725e+4
 #       -Range:  0-300
@@ -7485,8 +7485,8 @@ Sb(OH)3 + H2O = Sb(OH)4- + H+
 4 HS- + 2 Sb(OH)3 + 2 H+ = Sb2S4-2 + 6 H2O
         -llnl_gamma 4
         log_k 39.11
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Sb2S4-2
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Sb2S4-2
+#         Enthalpy of formation:        -0 kcal/mol
 
         -analytic 1.7631e+2 8.3686e-2 9.7091e+3 -7.8605e+1 1.5145e+2
 #       -Range:  0-300
@@ -7494,295 +7494,295 @@ Sb(OH)3 + H2O = Sb(OH)4- + H+
 4 Cl- + 3 H+ + Sb(OH)3 = SbCl4- + 3 H2O
         -llnl_gamma 4
         log_k 3.072
-	-delta_H 0 # Not possible to calculate enthalpy of reaction SbCl4-
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction SbCl4-
+#         Enthalpy of formation:        -0 kcal/mol
 
 2 HAcetate + Sc+3 = Sc(Acetate)2+ + 2 H+
         -llnl_gamma 4
         log_k -3.7237
-	-delta_H -43.1789 kJ/mol # Calculated enthalpy of reaction Sc(Acetate)2+
-#	Enthalpy of formation:	-389.32 kcal/mol
+          -delta_H -43.1789 kJ/mol # Calculated enthalpy of reaction Sc(Acetate)2+
+#         Enthalpy of formation:        -389.32 kcal/mol
         -analytic -4.1862e+1 -3.9443e-5 2.1444e+2 1.2616e+1 5.5442e+5
 #       -Range:  0-300
 
 3 HAcetate + Sc+3 = Sc(Acetate)3 + 3 H+
         -llnl_gamma 3
         log_k -6.6777
-	-delta_H -70.0402 kJ/mol # Calculated enthalpy of reaction Sc(Acetate)3
-#	Enthalpy of formation:	-511.84 kcal/mol
+          -delta_H -70.0402 kJ/mol # Calculated enthalpy of reaction Sc(Acetate)3
+#         Enthalpy of formation:        -511.84 kcal/mol
         -analytic -5.2525e+1 1.6181e-3 7.5022e+2 1.3988e+1 7.354e+5
 #       -Range:  0-300
 
 Sc+3 + HAcetate = ScAcetate+2 + H+
         -llnl_gamma 4.5
         log_k -1.4294
-	-delta_H -21.7568 kJ/mol # Calculated enthalpy of reaction ScAcetate+2
-#	Enthalpy of formation:	-268.1 kcal/mol
+          -delta_H -21.7568 kJ/mol # Calculated enthalpy of reaction ScAcetate+2
+#         Enthalpy of formation:        -268.1 kcal/mol
         -analytic -2.34e+1 1.3144e-4 1.1125e+2 7.3527e+0 3.0025e+5
 #       -Range:  0-300
 
 6 F- + 4 H+ + SiO2 = SiF6-2 + 2 H2O
         -llnl_gamma 4
         log_k 26.2749
-	-delta_H -70.9565 kJ/mol # Calculated enthalpy of reaction SiF6-2
-#	Enthalpy of formation:	-571 kcal/mol
+          -delta_H -70.9565 kJ/mol # Calculated enthalpy of reaction SiF6-2
+#         Enthalpy of formation:        -571 kcal/mol
         -analytic 2.3209e+2 1.0685e-1 5.8428e+2 -9.6798e+1 9.0486e+0
 #       -Range:  0-300
 
 2 HAcetate + Sm+3 = Sm(Acetate)2+ + 2 H+
         -llnl_gamma 4
         log_k -4.7132
-	-delta_H -25.5224 kJ/mol # Calculated enthalpy of reaction Sm(Acetate)2+
-#	Enthalpy of formation:	-403.5 kcal/mol
+          -delta_H -25.5224 kJ/mol # Calculated enthalpy of reaction Sm(Acetate)2+
+#         Enthalpy of formation:        -403.5 kcal/mol
         -analytic -1.4192e+1 2.1732e-3 -1.0267e+3 2.9516e+0 4.4389e+5
 #       -Range:  0-300
 
 3 HAcetate + Sm+3 = Sm(Acetate)3 + 3 H+
         -llnl_gamma 3
         log_k -7.8798
-	-delta_H -43.5554 kJ/mol # Calculated enthalpy of reaction Sm(Acetate)3
-#	Enthalpy of formation:	-523.91 kcal/mol
+          -delta_H -43.5554 kJ/mol # Calculated enthalpy of reaction Sm(Acetate)3
+#         Enthalpy of formation:        -523.91 kcal/mol
         -analytic -2.0765e+1 1.1047e-3 -5.1181e+2 3.4797e+0 5.0618e+5
 #       -Range:  0-300
 
 2 HCO3- + Sm+3 = Sm(CO3)2- + 2 H+
         -llnl_gamma 4
         log_k -7.8576
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Sm(CO3)2-
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Sm(CO3)2-
+#         Enthalpy of formation:        -0 kcal/mol
 
 2 HPO4-2 + Sm+3 = Sm(HPO4)2-
         -llnl_gamma 4
         log_k 9.4
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Sm(HPO4)2-
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Sm(HPO4)2-
+#         Enthalpy of formation:        -0 kcal/mol
 
 # Redundant with SmO2-
 #4.0000 H2O + 1.0000 Sm+++  =  Sm(OH)4- +4.0000 H+
 #        -llnl_gamma           4.0
 #        log_k           -36.8803
-#	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Sm(OH)4-
-##	Enthalpy of formation:	-0 kcal/mol
+#         -delta_H  0                   # Not possible to calculate enthalpy of reaction  Sm(OH)4-
+##        Enthalpy of formation:        -0 kcal/mol
 
 2 HPO4-2 + Sm+3 = Sm(PO4)2-3 + 2 H+
         -llnl_gamma 4
         log_k -4.2437
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Sm(PO4)2-3
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Sm(PO4)2-3
+#         Enthalpy of formation:        -0 kcal/mol
 
 2 SO4-2 + Sm+3 = Sm(SO4)2-
         -llnl_gamma 4
         log_k 5.2
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Sm(SO4)2-
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Sm(SO4)2-
+#         Enthalpy of formation:        -0 kcal/mol
 
 Sm+3 + HAcetate = SmAcetate+2 + H+
         -llnl_gamma 4.5
         log_k -1.9205
-	-delta_H -13.598 kJ/mol # Calculated enthalpy of reaction SmAcetate+2
-#	Enthalpy of formation:	-284.55 kcal/mol
+          -delta_H -13.598 kJ/mol # Calculated enthalpy of reaction SmAcetate+2
+#         Enthalpy of formation:        -284.55 kcal/mol
         -analytic -1.1734e+1 1.0889e-3 -5.1061e+2 3.3317e+0 2.6395e+5
 #       -Range:  0-300
 
 Sm+3 + HCO3- = SmCO3+ + H+
         -llnl_gamma 4
         log_k -2.479
-	-delta_H 89.1108 kJ/mol # Calculated enthalpy of reaction SmCO3+
-#	Enthalpy of formation:	-308.8 kcal/mol
+          -delta_H 89.1108 kJ/mol # Calculated enthalpy of reaction SmCO3+
+#         Enthalpy of formation:        -308.8 kcal/mol
         -analytic 2.3486e+2 5.3703e-2 -7.0193e+3 -9.2863e+1 -1.096e+2
 #       -Range:  0-300
 
 Sm+3 + Cl- = SmCl+2
         -llnl_gamma 4.5
         log_k 0.3086
-	-delta_H 14.3637 kJ/mol # Calculated enthalpy of reaction SmCl+2
-#	Enthalpy of formation:	-201.7 kcal/mol
+          -delta_H 14.3637 kJ/mol # Calculated enthalpy of reaction SmCl+2
+#         Enthalpy of formation:        -201.7 kcal/mol
         -analytic 9.4972e+1 3.9428e-2 -2.4198e+3 -3.9718e+1 -3.7787e+1
 #       -Range:  0-300
 
 2 Cl- + Sm+3 = SmCl2+
         -llnl_gamma 4
         log_k -0.0425
-	-delta_H 19.9409 kJ/mol # Calculated enthalpy of reaction SmCl2+
-#	Enthalpy of formation:	-240.3 kcal/mol
+          -delta_H 19.9409 kJ/mol # Calculated enthalpy of reaction SmCl2+
+#         Enthalpy of formation:        -240.3 kcal/mol
         -analytic 2.5872e+2 8.4154e-2 -7.2061e+3 -1.0493e+2 -1.1252e+2
 #       -Range:  0-300
 
 3 Cl- + Sm+3 = SmCl3
         -llnl_gamma 3
         log_k -0.3936
-	-delta_H 13.803 kJ/mol # Calculated enthalpy of reaction SmCl3
-#	Enthalpy of formation:	-281.7 kcal/mol
+          -delta_H 13.803 kJ/mol # Calculated enthalpy of reaction SmCl3
+#         Enthalpy of formation:        -281.7 kcal/mol
         -analytic 4.9535e+2 1.352e-1 -1.4325e+4 -1.972e+2 -2.2367e+2
 #       -Range:  0-300
 
 4 Cl- + Sm+3 = SmCl4-
         -llnl_gamma 4
         log_k -0.818
-	-delta_H -5.30531 kJ/mol # Calculated enthalpy of reaction SmCl4-
-#	Enthalpy of formation:	-326.2 kcal/mol
+          -delta_H -5.30531 kJ/mol # Calculated enthalpy of reaction SmCl4-
+#         Enthalpy of formation:        -326.2 kcal/mol
         -analytic 6.0562e+2 1.4212e-1 -1.7982e+4 -2.3782e+2 -2.8077e+2
 #       -Range:  0-300
 
 Sm+3 + F- = SmF+2
         -llnl_gamma 4.5
         log_k 4.3687
-	-delta_H 22.8028 kJ/mol # Calculated enthalpy of reaction SmF+2
-#	Enthalpy of formation:	-239.9 kcal/mol
+          -delta_H 22.8028 kJ/mol # Calculated enthalpy of reaction SmF+2
+#         Enthalpy of formation:        -239.9 kcal/mol
         -analytic 1.1514e+2 4.3117e-2 -3.2853e+3 -4.5499e+1 -5.1297e+1
 #       -Range:  0-300
 
 2 F- + Sm+3 = SmF2+
         -llnl_gamma 4
         log_k 7.6379
-	-delta_H 13.8072 kJ/mol # Calculated enthalpy of reaction SmF2+
-#	Enthalpy of formation:	-322.2 kcal/mol
+          -delta_H 13.8072 kJ/mol # Calculated enthalpy of reaction SmF2+
+#         Enthalpy of formation:        -322.2 kcal/mol
         -analytic 2.803e+2 8.8143e-2 -7.2857e+3 -1.1092e+2 -1.1377e+2
 #       -Range:  0-300
 
 3 F- + Sm+3 = SmF3
         -llnl_gamma 3
         log_k 10.0275
-	-delta_H -8.5772 kJ/mol # Calculated enthalpy of reaction SmF3
-#	Enthalpy of formation:	-407.7 kcal/mol
+          -delta_H -8.5772 kJ/mol # Calculated enthalpy of reaction SmF3
+#         Enthalpy of formation:        -407.7 kcal/mol
         -analytic 5.2425e+2 1.4191e-1 -1.3728e+4 -2.0628e+2 -2.1436e+2
 #       -Range:  0-300
 
 4 F- + Sm+3 = SmF4-
         -llnl_gamma 4
         log_k 11.9773
-	-delta_H -49.7896 kJ/mol # Calculated enthalpy of reaction SmF4-
-#	Enthalpy of formation:	-497.7 kcal/mol
+          -delta_H -49.7896 kJ/mol # Calculated enthalpy of reaction SmF4-
+#         Enthalpy of formation:        -497.7 kcal/mol
         -analytic 6.2228e+2 1.4659e-1 -1.5887e+4 -2.4275e+2 -2.4809e+2
 #       -Range:  0-300
 
 Sm+3 + HPO4-2 + H+ = SmH2PO4+2
         -llnl_gamma 4.5
         log_k 9.4484
-	-delta_H -15.8364 kJ/mol # Calculated enthalpy of reaction SmH2PO4+2
-#	Enthalpy of formation:	-477.8 kcal/mol
+          -delta_H -15.8364 kJ/mol # Calculated enthalpy of reaction SmH2PO4+2
+#         Enthalpy of formation:        -477.8 kcal/mol
         -analytic 1.2451e+2 6.4959e-2 -3.9576e+2 -5.3772e+1 -6.2124e+0
 #       -Range:  0-300
 
 Sm+3 + HCO3- = SmHCO3+2
         -llnl_gamma 4.5
         log_k 1.7724
-	-delta_H 9.19643 kJ/mol # Calculated enthalpy of reaction SmHCO3+2
-#	Enthalpy of formation:	-327.9 kcal/mol
+          -delta_H 9.19643 kJ/mol # Calculated enthalpy of reaction SmHCO3+2
+#         Enthalpy of formation:        -327.9 kcal/mol
         -analytic 5.552e+1 3.3265e-2 -7.3142e+2 -2.4727e+1 -1.143e+1
 #       -Range:  0-300
 
 Sm+3 + HPO4-2 = SmHPO4+
         -llnl_gamma 4
         log_k 5.6
-	-delta_H 0 # Not possible to calculate enthalpy of reaction SmHPO4+
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction SmHPO4+
+#         Enthalpy of formation:        -0 kcal/mol
 
 Sm+3 + NO3- = SmNO3+2
         -llnl_gamma 4.5
         log_k 0.8012
-	-delta_H -29.1667 kJ/mol # Calculated enthalpy of reaction SmNO3+2
-#	Enthalpy of formation:	-221.6 kcal/mol
+          -delta_H -29.1667 kJ/mol # Calculated enthalpy of reaction SmNO3+2
+#         Enthalpy of formation:        -221.6 kcal/mol
         -analytic 3.3782e+1 2.7125e-2 1.5091e+3 -1.8632e+1 2.3537e+1
 #       -Range:  0-300
 
 Sm+3 + H2O = SmO+ + 2 H+
         -llnl_gamma 4
         log_k -16.4837
-	-delta_H 113.039 kJ/mol # Calculated enthalpy of reaction SmO+
-#	Enthalpy of formation:	-206.5 kcal/mol
+          -delta_H 113.039 kJ/mol # Calculated enthalpy of reaction SmO+
+#         Enthalpy of formation:        -206.5 kcal/mol
         -analytic 1.8554e+2 3.0198e-2 -1.3791e+4 -6.6588e+1 -2.1526e+2
 #       -Range:  0-300
 
 2 H2O + Sm+3 = SmO2- + 4 H+
         -llnl_gamma 4
         log_k -35.0197
-	-delta_H 285.909 kJ/mol # Calculated enthalpy of reaction SmO2-
-#	Enthalpy of formation:	-233.5 kcal/mol
+          -delta_H 285.909 kJ/mol # Calculated enthalpy of reaction SmO2-
+#         Enthalpy of formation:        -233.5 kcal/mol
         -analytic 1.3508e+1 -8.3384e-3 -1.0325e+4 -1.5506e+0 -6.7392e+5
 #       -Range:  0-300
 
 2 H2O + Sm+3 = SmO2H + 3 H+
         -llnl_gamma 3
         log_k -25.9304
-	-delta_H 226.497 kJ/mol # Calculated enthalpy of reaction SmO2H
-#	Enthalpy of formation:	-247.7 kcal/mol
+          -delta_H 226.497 kJ/mol # Calculated enthalpy of reaction SmO2H
+#         Enthalpy of formation:        -247.7 kcal/mol
         -analytic 3.6882e+2 5.3761e-2 -2.4317e+4 -1.3305e+2 -3.7956e+2
 #       -Range:  0-300
 
 Sm+3 + H2O = SmOH+2 + H+
         -llnl_gamma 4.5
         log_k -7.9808
-	-delta_H 79.1487 kJ/mol # Calculated enthalpy of reaction SmOH+2
-#	Enthalpy of formation:	-214.6 kcal/mol
+          -delta_H 79.1487 kJ/mol # Calculated enthalpy of reaction SmOH+2
+#         Enthalpy of formation:        -214.6 kcal/mol
         -analytic 6.3793e+1 1.1977e-2 -6.0852e+3 -2.2198e+1 -9.4972e+1
 #       -Range:  0-300
 
 Sm+3 + HPO4-2 = SmPO4 + H+
         -llnl_gamma 3
         log_k -0.2218
-	-delta_H 0 # Not possible to calculate enthalpy of reaction SmPO4
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction SmPO4
+#         Enthalpy of formation:        -0 kcal/mol
 
 Sm+3 + SO4-2 = SmSO4+
         -llnl_gamma 4
         log_k 3.643
-	-delta_H 20.0832 kJ/mol # Calculated enthalpy of reaction SmSO4+
-#	Enthalpy of formation:	-377.8 kcal/mol
+          -delta_H 20.0832 kJ/mol # Calculated enthalpy of reaction SmSO4+
+#         Enthalpy of formation:        -377.8 kcal/mol
         -analytic 3.0597e+2 8.6258e-2 -9.0231e+3 -1.2032e+2 -1.4089e+2
 #       -Range:  0-300
 
 2 H2O + Sn+2 = Sn(OH)2 + 2 H+
         -llnl_gamma 3
         log_k -7.9102
-	-delta_H 42.0534 kJ/mol # Calculated enthalpy of reaction Sn(OH)2
-#	Enthalpy of formation:	-128.683 kcal/mol
+          -delta_H 42.0534 kJ/mol # Calculated enthalpy of reaction Sn(OH)2
+#         Enthalpy of formation:        -128.683 kcal/mol
         -analytic -3.7979e+1 -1.0893e-2 -1.2048e+3 1.51e+1 -2.0445e+1
 #       -Range:  0-200
 
 2 H2O + Sn+4 = Sn(OH)2+2 + 2 H+
         -llnl_gamma 4.5
         log_k -0.1902
-	-delta_H -2.02087 kJ/mol # Calculated enthalpy of reaction Sn(OH)2+2
-#	Enthalpy of formation:	-129.888 kcal/mol
+          -delta_H -2.02087 kJ/mol # Calculated enthalpy of reaction Sn(OH)2+2
+#         Enthalpy of formation:        -129.888 kcal/mol
         -analytic -2.1675e+1 5.9697e-3 3.3953e+3 4.8158e+0 -3.2042e+5
 #       -Range:  0-300
 
 3 H2O + Sn+4 = Sn(OH)3+ + 3 H+
         -llnl_gamma 4
         log_k 0.5148
-	-delta_H -7.59396 kJ/mol # Calculated enthalpy of reaction Sn(OH)3+
-#	Enthalpy of formation:	-199.537 kcal/mol
+          -delta_H -7.59396 kJ/mol # Calculated enthalpy of reaction Sn(OH)3+
+#         Enthalpy of formation:        -199.537 kcal/mol
         -analytic -3.3294e+1 8.858e-3 5.3803e+3 7.4994e+0 -4.8389e+5
 #       -Range:  0-300
 
 3 H2O + Sn+2 = Sn(OH)3- + 3 H+
         -llnl_gamma 4
         log_k -17.4052
-	-delta_H 94.7007 kJ/mol # Calculated enthalpy of reaction Sn(OH)3-
-#	Enthalpy of formation:	-184.417 kcal/mol
+          -delta_H 94.7007 kJ/mol # Calculated enthalpy of reaction Sn(OH)3-
+#         Enthalpy of formation:        -184.417 kcal/mol
         -analytic 1.5614e+2 1.9943e-2 -1.07e+4 -5.8031e+1 -1.6701e+2
 #       -Range:  0-300
 
 4 H2O + Sn+4 = Sn(OH)4 + 4 H+
         -llnl_gamma 3
         log_k 0.8497
-	-delta_H -11.0583 kJ/mol # Calculated enthalpy of reaction Sn(OH)4
-#	Enthalpy of formation:	-268.682 kcal/mol
+          -delta_H -11.0583 kJ/mol # Calculated enthalpy of reaction Sn(OH)4
+#         Enthalpy of formation:        -268.682 kcal/mol
         -analytic -7.9563e+1 -2.2641e-2 2.6682e+3 3.1614e+1 4.5337e+1
 #       -Range:  0-200
 
 2 SO4-2 + Sn+4 = Sn(SO4)2
         -llnl_gamma 3
         log_k -0.8072
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Sn(SO4)2
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Sn(SO4)2
+#         Enthalpy of formation:        -0 kcal/mol
 
 Sn+2 + Cl- = SnCl+
         -llnl_gamma 4
         log_k 1.05
-	-delta_H 0 # Not possible to calculate enthalpy of reaction SnCl+
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction SnCl+
+#         Enthalpy of formation:        -0 kcal/mol
 
         -analytic 3.0558e+2 8.2458e-2 -8.9329e+3 -1.2088e+2 -1.3948e+2
 #       -Range:  0-300
@@ -7790,8 +7790,8 @@ Sn+2 + Cl- = SnCl+
 2 Cl- + Sn+2 = SnCl2
         -llnl_gamma 3
         log_k 1.71
-	-delta_H 0 # Not possible to calculate enthalpy of reaction SnCl2
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction SnCl2
+#         Enthalpy of formation:        -0 kcal/mol
 
         -analytic 3.66e+2 1.0753e-1 -1.0006e+4 -1.466e+2 -1.5624e+2
 #       -Range:  0-300
@@ -7799,8 +7799,8 @@ Sn+2 + Cl- = SnCl+
 3 Cl- + Sn+2 = SnCl3-
         -llnl_gamma 4
         log_k 1.69
-	-delta_H 0 # Not possible to calculate enthalpy of reaction SnCl3-
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction SnCl3-
+#         Enthalpy of formation:        -0 kcal/mol
 
         -analytic 3.6019e+2 1.0602e-1 -1.0337e+4 -1.4363e+2 -1.6141e+2
 #       -Range:  0-300
@@ -7808,8 +7808,8 @@ Sn+2 + Cl- = SnCl+
 Sn+2 + F- = SnF+
         -llnl_gamma 4
         log_k 4.08
-	-delta_H 0 # Not possible to calculate enthalpy of reaction SnF+
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction SnF+
+#         Enthalpy of formation:        -0 kcal/mol
 
         -analytic 3.002e+2 7.5485e-2 -8.4231e+3 -1.1734e+2 -1.3152e+2
 #       -Range:  0-300
@@ -7817,8 +7817,8 @@ Sn+2 + F- = SnF+
 2 F- + Sn+2 = SnF2
         -llnl_gamma 3
         log_k 6.68
-	-delta_H 0 # Not possible to calculate enthalpy of reaction SnF2
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction SnF2
+#         Enthalpy of formation:        -0 kcal/mol
 
         -analytic 4.1241e+2 1.0988e-1 -1.1151e+4 -1.6207e+2 -1.7413e+2
 #       -Range:  0-300
@@ -7826,8 +7826,8 @@ Sn+2 + F- = SnF+
 3 F- + Sn+2 = SnF3-
         -llnl_gamma 4
         log_k 9.46
-	-delta_H 0 # Not possible to calculate enthalpy of reaction SnF3-
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction SnF3-
+#         Enthalpy of formation:        -0 kcal/mol
 
         -analytic 4.1793e+2 1.0898e-1 -1.1402e+4 -1.6273e+2 -1.7803e+2
 #       -Range:  0-300
@@ -7835,1892 +7835,1892 @@ Sn+2 + F- = SnF+
 Sn+2 + H2O = SnOH+ + H+
         -llnl_gamma 4
         log_k -3.9851
-	-delta_H 21.2045 kJ/mol # Calculated enthalpy of reaction SnOH+
-#	Enthalpy of formation:	-65.349 kcal/mol
+          -delta_H 21.2045 kJ/mol # Calculated enthalpy of reaction SnOH+
+#         Enthalpy of formation:        -65.349 kcal/mol
         -analytic 7.7253e+1 1.9149e-2 -3.3745e+3 -3.056e+1 -5.2679e+1
 #       -Range:  0-300
 
 Sn+4 + H2O = SnOH+3 + H+
         -llnl_gamma 5
         log_k 0.6049
-	-delta_H -5.00406 kJ/mol # Calculated enthalpy of reaction SnOH+3
-#	Enthalpy of formation:	-62.284 kcal/mol
+          -delta_H -5.00406 kJ/mol # Calculated enthalpy of reaction SnOH+3
+#         Enthalpy of formation:        -62.284 kcal/mol
         -analytic -1.1548e+1 2.8878e-3 1.9476e+3 2.6622e+0 -1.6274e+5
 #       -Range:  0-300
 
 Sn+4 + SO4-2 = SnSO4+2
         -llnl_gamma 4.5
         log_k -3.1094
-	-delta_H 0 # Not possible to calculate enthalpy of reaction SnSO4+2
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction SnSO4+2
+#         Enthalpy of formation:        -0 kcal/mol
 
 2 HAcetate + Sr+2 = Sr(Acetate)2 + 2 H+
         -llnl_gamma 3
         log_k -7.8212
-	-delta_H 0.54392 kJ/mol # Calculated enthalpy of reaction Sr(Acetate)2
-#	Enthalpy of formation:	-363.74 kcal/mol
+          -delta_H 0.54392 kJ/mol # Calculated enthalpy of reaction Sr(Acetate)2
+#         Enthalpy of formation:        -363.74 kcal/mol
         -analytic 1.2965e+1 4.7082e-3 -5.2538e+3 -5.2337e+0 7.4721e+5
 #       -Range:  0-300
 
 Sr+2 + HAcetate = SrAcetate+ + H+
         -llnl_gamma 4
         log_k -3.6724
-	-delta_H 2.3012 kJ/mol # Calculated enthalpy of reaction SrAcetate+
-#	Enthalpy of formation:	-247.22 kcal/mol
+          -delta_H 2.3012 kJ/mol # Calculated enthalpy of reaction SrAcetate+
+#         Enthalpy of formation:        -247.22 kcal/mol
         -analytic -1.4301e+1 1.2481e-3 -7.569e+2 4.276e+0 1.98e+5
 #       -Range:  0-300
 
 Sr+2 + HCO3- = SrCO3 + H+
         -llnl_gamma 3
         log_k -7.4635
-	-delta_H 33.2544 kJ/mol # Calculated enthalpy of reaction SrCO3
-#	Enthalpy of formation:	-288.62 kcal/mol
+          -delta_H 33.2544 kJ/mol # Calculated enthalpy of reaction SrCO3
+#         Enthalpy of formation:        -288.62 kcal/mol
         -analytic 2.2303e+2 5.2582e-2 -8.4861e+3 -8.7975e+1 -1.3248e+2
 #       -Range:  0-300
 
 Sr+2 + Cl- = SrCl+
         -llnl_gamma 4
         log_k -0.2485
-	-delta_H 7.58559 kJ/mol # Calculated enthalpy of reaction SrCl+
-#	Enthalpy of formation:	-169.79 kcal/mol
+          -delta_H 7.58559 kJ/mol # Calculated enthalpy of reaction SrCl+
+#         Enthalpy of formation:        -169.79 kcal/mol
         -analytic 9.4568e+1 3.9042e-2 -2.1458e+3 -4.0105e+1 -3.3511e+1
 #       -Range:  0-300
 
 Sr+2 + F- = SrF+
         -llnl_gamma 4
         log_k 0.1393
-	-delta_H 4.8116 kJ/mol # Calculated enthalpy of reaction SrF+
-#	Enthalpy of formation:	-210.67 kcal/mol
+          -delta_H 4.8116 kJ/mol # Calculated enthalpy of reaction SrF+
+#         Enthalpy of formation:        -210.67 kcal/mol
         -analytic 9.0295e+1 3.7609e-2 -1.9012e+3 -3.8379e+1 -2.9693e+1
 #       -Range:  0-300
 
 Sr+2 + HPO4-2 + H+ = SrH2PO4+
         -llnl_gamma 4
         log_k 0.73
-	-delta_H 0 # Not possible to calculate enthalpy of reaction SrH2PO4+
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction SrH2PO4+
+#         Enthalpy of formation:        -0 kcal/mol
 
 Sr+2 + HPO4-2 = SrHPO4
         -llnl_gamma 3
         log_k 2.06
-	-delta_H 0 # Not possible to calculate enthalpy of reaction SrHPO4
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction SrHPO4
+#         Enthalpy of formation:        -0 kcal/mol
 
 Sr+2 + NO3- = SrNO3+
         -llnl_gamma 4
         log_k 0.8
-	-delta_H 0 # Not possible to calculate enthalpy of reaction SrNO3+
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction SrNO3+
+#         Enthalpy of formation:        -0 kcal/mol
 
 Sr+2 + H2O = SrOH+ + H+
         -llnl_gamma 4
         log_k -13.29
-	-delta_H 0 # Not possible to calculate enthalpy of reaction SrOH+
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction SrOH+
+#         Enthalpy of formation:        -0 kcal/mol
 
 2 HPO4-2 + Sr+2 = SrP2O7-2 + H2O
         -llnl_gamma 4
         log_k 1.6537
-	-delta_H 0 # Not possible to calculate enthalpy of reaction SrP2O7-2
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction SrP2O7-2
+#         Enthalpy of formation:        -0 kcal/mol
 
 Sr+2 + SO4-2 = SrSO4
         -llnl_gamma 3
         log_k 2.3
-	-delta_H 0 # Not possible to calculate enthalpy of reaction SrSO4
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction SrSO4
+#         Enthalpy of formation:        -0 kcal/mol
 
 2 HAcetate + Tb+3 = Tb(Acetate)2+ + 2 H+
         -llnl_gamma 4
         log_k -4.9625
-	-delta_H -27.9491 kJ/mol # Calculated enthalpy of reaction Tb(Acetate)2+
-#	Enthalpy of formation:	-405.78 kcal/mol
+          -delta_H -27.9491 kJ/mol # Calculated enthalpy of reaction Tb(Acetate)2+
+#         Enthalpy of formation:        -405.78 kcal/mol
         -analytic -2.391e+1 1.3433e-3 -8.08e+2 6.3895e+0 4.8619e+5
 #       -Range:  0-300
 
 3 HAcetate + Tb+3 = Tb(Acetate)3 + 3 H+
         -llnl_gamma 3
         log_k -8.3489
-	-delta_H -47.1537 kJ/mol # Calculated enthalpy of reaction Tb(Acetate)3
-#	Enthalpy of formation:	-526.47 kcal/mol
+          -delta_H -47.1537 kJ/mol # Calculated enthalpy of reaction Tb(Acetate)3
+#         Enthalpy of formation:        -526.47 kcal/mol
         -analytic -1.0762e+1 4.2361e-3 -1.562e+3 -3.9317e-1 6.5745e+5
 #       -Range:  0-300
 
 2 HCO3- + Tb+3 = Tb(CO3)2- + 2 H+
         -llnl_gamma 4
         log_k -7.5576
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Tb(CO3)2-
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Tb(CO3)2-
+#         Enthalpy of formation:        -0 kcal/mol
 
 2 HPO4-2 + Tb+3 = Tb(HPO4)2-
         -llnl_gamma 4
         log_k 9.7
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Tb(HPO4)2-
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Tb(HPO4)2-
+#         Enthalpy of formation:        -0 kcal/mol
 
 2 HPO4-2 + Tb+3 = Tb(PO4)2-3 + 2 H+
         -llnl_gamma 4
         log_k -3.6437
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Tb(PO4)2-3
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Tb(PO4)2-3
+#         Enthalpy of formation:        -0 kcal/mol
 
 2 SO4-2 + Tb+3 = Tb(SO4)2-
         -llnl_gamma 4
         log_k 5
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Tb(SO4)2-
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Tb(SO4)2-
+#         Enthalpy of formation:        -0 kcal/mol
 
 Tb+3 + HAcetate = TbAcetate+2 + H+
         -llnl_gamma 4.5
         log_k -2.1037
-	-delta_H -14.2256 kJ/mol # Calculated enthalpy of reaction TbAcetate+2
-#	Enthalpy of formation:	-286.4 kcal/mol
+          -delta_H -14.2256 kJ/mol # Calculated enthalpy of reaction TbAcetate+2
+#         Enthalpy of formation:        -286.4 kcal/mol
         -analytic -1.6817e+1 6.429e-4 -3.4442e+2 5.0994e+0 2.7304e+5
 #       -Range:  0-300
 
 Tb+3 + HCO3- = TbCO3+ + H+
         -llnl_gamma 4
         log_k -2.4057
-	-delta_H 89.5292 kJ/mol # Calculated enthalpy of reaction TbCO3+
-#	Enthalpy of formation:	-310.4 kcal/mol
+          -delta_H 89.5292 kJ/mol # Calculated enthalpy of reaction TbCO3+
+#         Enthalpy of formation:        -310.4 kcal/mol
         -analytic 2.2347e+2 5.4185e-2 -6.4127e+3 -8.9112e+1 -1.0013e+2
 #       -Range:  0-300
 
 Tb+3 + Cl- = TbCl+2
         -llnl_gamma 4.5
         log_k 0.2353
-	-delta_H 13.9453 kJ/mol # Calculated enthalpy of reaction TbCl+2
-#	Enthalpy of formation:	-203.5 kcal/mol
+          -delta_H 13.9453 kJ/mol # Calculated enthalpy of reaction TbCl+2
+#         Enthalpy of formation:        -203.5 kcal/mol
         -analytic 7.1095e+1 3.7367e-2 -1.4676e+3 -3.114e+1 -2.2921e+1
 #       -Range:  0-300
 
 2 Cl- + Tb+3 = TbCl2+
         -llnl_gamma 4
         log_k -0.0425
-	-delta_H 18.2673 kJ/mol # Calculated enthalpy of reaction TbCl2+
-#	Enthalpy of formation:	-242.4 kcal/mol
+          -delta_H 18.2673 kJ/mol # Calculated enthalpy of reaction TbCl2+
+#         Enthalpy of formation:        -242.4 kcal/mol
         -analytic 2.0699e+2 7.9609e-2 -5.0958e+3 -8.6337e+1 -7.9576e+1
 #       -Range:  0-300
 
 3 Cl- + Tb+3 = TbCl3
         -llnl_gamma 3
         log_k -0.4669
-	-delta_H 10.0374 kJ/mol # Calculated enthalpy of reaction TbCl3
-#	Enthalpy of formation:	-284.3 kcal/mol
+          -delta_H 10.0374 kJ/mol # Calculated enthalpy of reaction TbCl3
+#         Enthalpy of formation:        -284.3 kcal/mol
         -analytic 4.0764e+2 1.2809e-1 -1.0704e+4 -1.6583e+2 -1.6715e+2
 #       -Range:  0-300
 
 4 Cl- + Tb+3 = TbCl4-
         -llnl_gamma 4
         log_k -0.8913
-	-delta_H -11.5813 kJ/mol # Calculated enthalpy of reaction TbCl4-
-#	Enthalpy of formation:	-329.4 kcal/mol
+          -delta_H -11.5813 kJ/mol # Calculated enthalpy of reaction TbCl4-
+#         Enthalpy of formation:        -329.4 kcal/mol
         -analytic 4.6247e+2 1.2926e-1 -1.2117e+4 -1.8639e+2 -1.8921e+2
 #       -Range:  0-300
 
 Tb+3 + F- = TbF+2
         -llnl_gamma 4.5
         log_k 4.6619
-	-delta_H 22.8028 kJ/mol # Calculated enthalpy of reaction TbF+2
-#	Enthalpy of formation:	-241.6 kcal/mol
+          -delta_H 22.8028 kJ/mol # Calculated enthalpy of reaction TbF+2
+#         Enthalpy of formation:        -241.6 kcal/mol
         -analytic 9.2579e+1 4.1327e-2 -2.3647e+3 -3.7293e+1 -3.6927e+1
 #       -Range:  0-300
 
 2 F- + Tb+3 = TbF2+
         -llnl_gamma 4
         log_k 8.151
-	-delta_H 12.1336 kJ/mol # Calculated enthalpy of reaction TbF2+
-#	Enthalpy of formation:	-324.3 kcal/mol
+          -delta_H 12.1336 kJ/mol # Calculated enthalpy of reaction TbF2+
+#         Enthalpy of formation:        -324.3 kcal/mol
         -analytic 2.31e+2 8.4094e-2 -5.2548e+3 -9.3051e+1 -8.2065e+1
 #       -Range:  0-300
 
 3 F- + Tb+3 = TbF3
         -llnl_gamma 3
         log_k 10.6872
-	-delta_H -11.9244 kJ/mol # Calculated enthalpy of reaction TbF3
-#	Enthalpy of formation:	-410.2 kcal/mol
+          -delta_H -11.9244 kJ/mol # Calculated enthalpy of reaction TbF3
+#         Enthalpy of formation:        -410.2 kcal/mol
         -analytic 4.373e+2 1.3479e-1 -1.0128e+4 -1.7489e+2 -1.5817e+2
 #       -Range:  0-300
 
 4 F- + Tb+3 = TbF4-
         -llnl_gamma 4
         log_k 12.7836
-	-delta_H -56.0656 kJ/mol # Calculated enthalpy of reaction TbF4-
-#	Enthalpy of formation:	-500.9 kcal/mol
+          -delta_H -56.0656 kJ/mol # Calculated enthalpy of reaction TbF4-
+#         Enthalpy of formation:        -500.9 kcal/mol
         -analytic 4.8546e+2 1.3511e-1 -1.0189e+4 -1.9347e+2 -1.5913e+2
 #       -Range:  0-300
 
 Tb+3 + HPO4-2 + H+ = TbH2PO4+2
         -llnl_gamma 4.5
         log_k 9.3751
-	-delta_H -17.51 kJ/mol # Calculated enthalpy of reaction TbH2PO4+2
-#	Enthalpy of formation:	-479.9 kcal/mol
+          -delta_H -17.51 kJ/mol # Calculated enthalpy of reaction TbH2PO4+2
+#         Enthalpy of formation:        -479.9 kcal/mol
         -analytic 1.0042e+2 6.2886e-2 6.0975e+2 -4.5178e+1 9.4847e+0
 #       -Range:  0-300
 
 Tb+3 + HCO3- = TbHCO3+2
         -llnl_gamma 4.5
         log_k 1.6991
-	-delta_H -14.6524 kJ/mol # Calculated enthalpy of reaction TbHCO3+2
-#	Enthalpy of formation:	-335.3 kcal/mol
+          -delta_H -14.6524 kJ/mol # Calculated enthalpy of reaction TbHCO3+2
+#         Enthalpy of formation:        -335.3 kcal/mol
         -analytic 1.7376e+1 2.8365e-2 1.6982e+3 -1.2044e+1 2.6494e+1
 #       -Range:  0-300
 
 Tb+3 + HPO4-2 = TbHPO4+
         -llnl_gamma 4
         log_k 5.8
-	-delta_H 0 # Not possible to calculate enthalpy of reaction TbHPO4+
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction TbHPO4+
+#         Enthalpy of formation:        -0 kcal/mol
 
 Tb+3 + NO3- = TbNO3+2
         -llnl_gamma 4.5
         log_k 0.508
-	-delta_H -31.2587 kJ/mol # Calculated enthalpy of reaction TbNO3+2
-#	Enthalpy of formation:	-223.8 kcal/mol
+          -delta_H -31.2587 kJ/mol # Calculated enthalpy of reaction TbNO3+2
+#         Enthalpy of formation:        -223.8 kcal/mol
         -analytic 8.7852e+0 2.4868e-2 2.5553e+3 -9.7944e+0 3.9871e+1
 #       -Range:  0-300
 
 Tb+3 + H2O = TbO+ + 2 H+
         -llnl_gamma 4
         log_k -16.1904
-	-delta_H 109.692 kJ/mol # Calculated enthalpy of reaction TbO+
-#	Enthalpy of formation:	-209 kcal/mol
+          -delta_H 109.692 kJ/mol # Calculated enthalpy of reaction TbO+
+#         Enthalpy of formation:        -209 kcal/mol
         -analytic 1.7975e+2 2.9563e-2 -1.3407e+4 -6.4573e+1 -2.0926e+2
 #       -Range:  0-300
 
 2 H2O + Tb+3 = TbO2- + 4 H+
         -llnl_gamma 4
         log_k -34.2134
-	-delta_H 278.797 kJ/mol # Calculated enthalpy of reaction TbO2-
-#	Enthalpy of formation:	-236.9 kcal/mol
+          -delta_H 278.797 kJ/mol # Calculated enthalpy of reaction TbO2-
+#         Enthalpy of formation:        -236.9 kcal/mol
         -analytic 1.6924e+2 1.1804e-2 -1.9821e+4 -5.6781e+1 -3.0933e+2
 #       -Range:  0-300
 
 2 H2O + Tb+3 = TbO2H + 3 H+
         -llnl_gamma 3
         log_k -25.0508
-	-delta_H 219.802 kJ/mol # Calculated enthalpy of reaction TbO2H
-#	Enthalpy of formation:	-251 kcal/mol
+          -delta_H 219.802 kJ/mol # Calculated enthalpy of reaction TbO2H
+#         Enthalpy of formation:        -251 kcal/mol
         -analytic 3.2761e+2 4.5225e-2 -2.2652e+4 -1.1727e+2 -3.5356e+2
 #       -Range:  0-300
 
 Tb+3 + H2O = TbOH+2 + H+
         -llnl_gamma 4.5
         log_k -7.8342
-	-delta_H 77.4751 kJ/mol # Calculated enthalpy of reaction TbOH+2
-#	Enthalpy of formation:	-216.7 kcal/mol
+          -delta_H 77.4751 kJ/mol # Calculated enthalpy of reaction TbOH+2
+#         Enthalpy of formation:        -216.7 kcal/mol
         -analytic 5.9574e+1 1.1625e-2 -5.8143e+3 -2.0759e+1 -9.0744e+1
 #       -Range:  0-300
 
 Tb+3 + HPO4-2 = TbPO4 + H+
         -llnl_gamma 3
         log_k 0.0782
-	-delta_H 0 # Not possible to calculate enthalpy of reaction TbPO4
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction TbPO4
+#         Enthalpy of formation:        -0 kcal/mol
 
 Tb+3 + SO4-2 = TbSO4+
         -llnl_gamma 4
         log_k 3.643
-	-delta_H 19.6648 kJ/mol # Calculated enthalpy of reaction TbSO4+
-#	Enthalpy of formation:	-379.6 kcal/mol
+          -delta_H 19.6648 kJ/mol # Calculated enthalpy of reaction TbSO4+
+#         Enthalpy of formation:        -379.6 kcal/mol
         -analytic 2.9633e+2 8.5155e-2 -8.6346e+3 -1.1682e+2 -1.3482e+2
 #       -Range:  0-300
 
 2 H2O + TcO+2 = TcO(OH)2 + 2 H+
         -llnl_gamma 3
         log_k -3.3221
-	-delta_H 0 # Not possible to calculate enthalpy of reaction TcO(OH)2
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction TcO(OH)2
+#         Enthalpy of formation:        -0 kcal/mol
 
 TcO+2 + H2O = TcOOH+ + H+
         -llnl_gamma 4
         log_k -1.1355
-	-delta_H 0 # Not possible to calculate enthalpy of reaction TcOOH+
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction TcOOH+
+#         Enthalpy of formation:        -0 kcal/mol
 
 2 HPO4-2 + 2 H+ + Th+4 = Th(H2PO4)2+2
         -llnl_gamma 4.5
         log_k 23.207
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Th(H2PO4)2+2
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Th(H2PO4)2+2
+#         Enthalpy of formation:        -0 kcal/mol
 
 2 HPO4-2 + Th+4 = Th(HPO4)2
         -llnl_gamma 3
         log_k 22.6939
-	-delta_H -13.644 kJ/mol # Calculated enthalpy of reaction Th(HPO4)2
-#	Enthalpy of formation:	-804.691 kcal/mol
+          -delta_H -13.644 kJ/mol # Calculated enthalpy of reaction Th(HPO4)2
+#         Enthalpy of formation:        -804.691 kcal/mol
         -analytic 6.5208e+2 2.3099e-1 -1.299e+4 -2.6457e+2 -2.2082e+2
 #       -Range:  0-200
 
 3 HPO4-2 + Th+4 = Th(HPO4)3-2
         -llnl_gamma 4
         log_k 31.1894
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Th(HPO4)3-2
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Th(HPO4)3-2
+#         Enthalpy of formation:        -0 kcal/mol
 
 2 H2O + Th+4 = Th(OH)2+2 + 2 H+
         -llnl_gamma 4.5
         log_k -7.1068
-	-delta_H 58.668 kJ/mol # Calculated enthalpy of reaction Th(OH)2+2
-#	Enthalpy of formation:	-306.412 kcal/mol
+          -delta_H 58.668 kJ/mol # Calculated enthalpy of reaction Th(OH)2+2
+#         Enthalpy of formation:        -306.412 kcal/mol
         -analytic -1.1274e+1 3.4195e-3 -3.7553e+2 3.1299e+0 -2.9696e+5
 #       -Range:  0-300
 
 3 H2O + Th+4 = Th(OH)3+ + 3 H+
         -llnl_gamma 4
         log_k -11.8623
-	-delta_H 86.1318 kJ/mol # Calculated enthalpy of reaction Th(OH)3+
-#	Enthalpy of formation:	-368.165 kcal/mol
+          -delta_H 86.1318 kJ/mol # Calculated enthalpy of reaction Th(OH)3+
+#         Enthalpy of formation:        -368.165 kcal/mol
 4 H2O + Th+4 = Th(OH)4 + 4 H+
         -llnl_gamma 3
         log_k -16.0315
-	-delta_H 104.01 kJ/mol # Calculated enthalpy of reaction Th(OH)4
-#	Enthalpy of formation:	-432.209 kcal/mol
+          -delta_H 104.01 kJ/mol # Calculated enthalpy of reaction Th(OH)4
+#         Enthalpy of formation:        -432.209 kcal/mol
         -analytic 2.9534e+1 1.555e-2 -5.668e+3 -1.2598e+1 -9.6262e+1
 #       -Range:  0-200
 
 2 SO4-2 + Th+4 = Th(SO4)2
         -llnl_gamma 3
         log_k 9.617
-	-delta_H 32.2377 kJ/mol # Calculated enthalpy of reaction Th(SO4)2
-#	Enthalpy of formation:	-610.895 kcal/mol
+          -delta_H 32.2377 kJ/mol # Calculated enthalpy of reaction Th(SO4)2
+#         Enthalpy of formation:        -610.895 kcal/mol
         -analytic 4.6425e+2 1.6769e-1 -1.1195e+4 -1.8875e+2 -1.9027e+2
 #       -Range:  0-200
 
 3 SO4-2 + Th+4 = Th(SO4)3-2
         -llnl_gamma 4
         log_k 10.4014
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Th(SO4)3-2
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Th(SO4)3-2
+#         Enthalpy of formation:        -0 kcal/mol
 
 4 SO4-2 + Th+4 = Th(SO4)4-4
         -llnl_gamma 4
         log_k 8.4003
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Th(SO4)4-4
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Th(SO4)4-4
+#         Enthalpy of formation:        -0 kcal/mol
 
 2 Th+4 + 2 H2O = Th2(OH)2+6 + 2 H+
         -llnl_gamma 6
         log_k -6.4618
-	-delta_H 63.7181 kJ/mol # Calculated enthalpy of reaction Th2(OH)2+6
-#	Enthalpy of formation:	-489.005 kcal/mol
+          -delta_H 63.7181 kJ/mol # Calculated enthalpy of reaction Th2(OH)2+6
+#         Enthalpy of formation:        -489.005 kcal/mol
         -analytic 6.8838e+1 -4.1348e-3 -6.4415e+3 -2.12e+1 -1.0053e+2
 #       -Range:  0-300
 
 8 H2O + 4 Th+4 = Th4(OH)8+8 + 8 H+
         -llnl_gamma 6
         log_k -21.7568
-	-delta_H 245.245 kJ/mol # Calculated enthalpy of reaction Th4(OH)8+8
-#	Enthalpy of formation:	-1223.12 kcal/mol
+          -delta_H 245.245 kJ/mol # Calculated enthalpy of reaction Th4(OH)8+8
+#         Enthalpy of formation:        -1223.12 kcal/mol
         -analytic 2.7826e+2 -2.3504e-3 -2.441e+4 -8.7873e+1 -3.8097e+2
 #       -Range:  0-300
 
 15 H2O + 6 Th+4 = Th6(OH)15+9 + 15 H+
         -llnl_gamma 6
         log_k -37.7027
-	-delta_H 458.248 kJ/mol # Calculated enthalpy of reaction Th6(OH)15+9
-#	Enthalpy of formation:	-2018.03 kcal/mol
+          -delta_H 458.248 kJ/mol # Calculated enthalpy of reaction Th6(OH)15+9
+#         Enthalpy of formation:        -2018.03 kcal/mol
         -analytic 5.2516e+2 3.3015e-3 -4.5237e+4 -1.6654e+2 -7.0603e+2
 #       -Range:  0-300
 
 Th+4 + Cl- = ThCl+3
         -llnl_gamma 5
         log_k 0.9536
-	-delta_H 0.06276 kJ/mol # Calculated enthalpy of reaction ThCl+3
-#	Enthalpy of formation:	-223.718 kcal/mol
+          -delta_H 0.06276 kJ/mol # Calculated enthalpy of reaction ThCl+3
+#         Enthalpy of formation:        -223.718 kcal/mol
         -analytic 9.743e+1 3.9398e-2 -1.8653e+3 -4.1202e+1 -2.9135e+1
 #       -Range:  0-300
 
 2 Cl- + Th+4 = ThCl2+2
         -llnl_gamma 4.5
         log_k 0.6758
-	-delta_H 0 # Not possible to calculate enthalpy of reaction ThCl2+2
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction ThCl2+2
+#         Enthalpy of formation:        -0 kcal/mol
 
 3 Cl- + Th+4 = ThCl3+
         -llnl_gamma 4
         log_k 1.4975
-	-delta_H 0 # Not possible to calculate enthalpy of reaction ThCl3+
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction ThCl3+
+#         Enthalpy of formation:        -0 kcal/mol
 
 4 Cl- + Th+4 = ThCl4
         -llnl_gamma 3
         log_k 1.0731
-	-delta_H 0 # Not possible to calculate enthalpy of reaction ThCl4
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction ThCl4
+#         Enthalpy of formation:        -0 kcal/mol
 
 Th+4 + F- = ThF+3
         -llnl_gamma 5
         log_k 7.8725
-	-delta_H -4.87436 kJ/mol # Calculated enthalpy of reaction ThF+3
-#	Enthalpy of formation:	-265.115 kcal/mol
+          -delta_H -4.87436 kJ/mol # Calculated enthalpy of reaction ThF+3
+#         Enthalpy of formation:        -265.115 kcal/mol
         -analytic 1.1679e+2 3.9201e-2 -2.2118e+3 -4.5736e+1 -3.4548e+1
 #       -Range:  0-300
 
 2 F- + Th+4 = ThF2+2
         -llnl_gamma 4.5
         log_k 14.0884
-	-delta_H -7.77806 kJ/mol # Calculated enthalpy of reaction ThF2+2
-#	Enthalpy of formation:	-345.959 kcal/mol
+          -delta_H -7.77806 kJ/mol # Calculated enthalpy of reaction ThF2+2
+#         Enthalpy of formation:        -345.959 kcal/mol
         -analytic 2.32e+2 7.9567e-2 -4.4418e+3 -9.1617e+1 -6.9379e+1
 #       -Range:  0-300
 
 3 F- + Th+4 = ThF3+
         -llnl_gamma 4
         log_k 18.7357
-	-delta_H -11.7068 kJ/mol # Calculated enthalpy of reaction ThF3+
-#	Enthalpy of formation:	-427.048 kcal/mol
+          -delta_H -11.7068 kJ/mol # Calculated enthalpy of reaction ThF3+
+#         Enthalpy of formation:        -427.048 kcal/mol
         -analytic 3.4511e+2 1.2149e-1 -6.5065e+3 -1.377e+2 -1.0163e+2
 #       -Range:  0-300
 
 4 F- + Th+4 = ThF4
         -llnl_gamma 3
         log_k 22.1515
-	-delta_H -14.8448 kJ/mol # Calculated enthalpy of reaction ThF4
-#	Enthalpy of formation:	-507.948 kcal/mol
+          -delta_H -14.8448 kJ/mol # Calculated enthalpy of reaction ThF4
+#         Enthalpy of formation:        -507.948 kcal/mol
         -analytic 6.1206e+2 2.1878e-1 -1.1938e+4 -2.4857e+2 -2.0294e+2
 #       -Range:  0-200
 
 Th+4 + HPO4-2 + H+ = ThH2PO4+3
         -llnl_gamma 5
         log_k 11.7061
-	-delta_H 0 # Not possible to calculate enthalpy of reaction ThH2PO4+3
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction ThH2PO4+3
+#         Enthalpy of formation:        -0 kcal/mol
 
 2 H+ + Th+4 + HPO4-2 = ThH3PO4+4
         -llnl_gamma 5.5
         log_k 11.1197
-	-delta_H 0 # Not possible to calculate enthalpy of reaction ThH3PO4+4
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction ThH3PO4+4
+#         Enthalpy of formation:        -0 kcal/mol
 
 Th+4 + HPO4-2 = ThHPO4+2
         -llnl_gamma 4.5
         log_k 10.6799
-	-delta_H 0.1046 kJ/mol # Calculated enthalpy of reaction ThHPO4+2
-#	Enthalpy of formation:	-492.59 kcal/mol
+          -delta_H 0.1046 kJ/mol # Calculated enthalpy of reaction ThHPO4+2
+#         Enthalpy of formation:        -492.59 kcal/mol
 Th+4 + H2O = ThOH+3 + H+
         -llnl_gamma 5
         log_k -3.8871
-	-delta_H 25.0275 kJ/mol # Calculated enthalpy of reaction ThOH+3
-#	Enthalpy of formation:	-1029.83 kJ/mol
+          -delta_H 25.0275 kJ/mol # Calculated enthalpy of reaction ThOH+3
+#         Enthalpy of formation:        -1029.83 kJ/mol
         -analytic 1.0495e+1 5.1532e-3 -8.6396e+2 -4.842e+0 -9.2609e+4
 #       -Range:  0-300
 
 Th+4 + SO4-2 = ThSO4+2
         -llnl_gamma 4.5
         log_k 5.3143
-	-delta_H 16.3511 kJ/mol # Calculated enthalpy of reaction ThSO4+2
-#	Enthalpy of formation:	-397.292 kcal/mol
+          -delta_H 16.3511 kJ/mol # Calculated enthalpy of reaction ThSO4+2
+#         Enthalpy of formation:        -397.292 kcal/mol
         -analytic 1.9443e+2 7.5245e-2 -4.501e+3 -7.9379e+1 -7.0291e+1
 #       -Range:  0-300
 
 2 HAcetate + Tl+ = Tl(Acetate)2- + 2 H+
         -llnl_gamma 4
         log_k -10.0129
-	-delta_H 1.2552 kJ/mol # Calculated enthalpy of reaction Tl(Acetate)2-
-#	Enthalpy of formation:	-230.62 kcal/mol
+          -delta_H 1.2552 kJ/mol # Calculated enthalpy of reaction Tl(Acetate)2-
+#         Enthalpy of formation:        -230.62 kcal/mol
         -analytic -1.8123e+2 -4.0616e-2 5.0741e+3 6.7216e+1 7.9229e+1
 #       -Range:  0-300
 
 Tl+ + HAcetate = TlAcetate + H+
         -llnl_gamma 3
         log_k -4.8672
-	-delta_H 6.15048 kJ/mol # Calculated enthalpy of reaction TlAcetate
-#	Enthalpy of formation:	-113.35 kcal/mol
+          -delta_H 6.15048 kJ/mol # Calculated enthalpy of reaction TlAcetate
+#         Enthalpy of formation:        -113.35 kcal/mol
         -analytic 9.2977e+0 -3.4368e-3 -2.1748e+3 -3.1454e+0 1.7273e+5
 #       -Range:  0-300
 
 2 HAcetate + Tm+3 = Tm(Acetate)2+ + 2 H+
         -llnl_gamma 4
         log_k -4.9844
-	-delta_H -32.5934 kJ/mol # Calculated enthalpy of reaction Tm(Acetate)2+
-#	Enthalpy of formation:	-408.49 kcal/mol
+          -delta_H -32.5934 kJ/mol # Calculated enthalpy of reaction Tm(Acetate)2+
+#         Enthalpy of formation:        -408.49 kcal/mol
         -analytic -2.8983e+1 2.0256e-3 -1.1525e+3 8.2163e+0 6.182e+5
 #       -Range:  0-300
 
 3 HAcetate + Tm+3 = Tm(Acetate)3 + 3 H+
         -llnl_gamma 3
         log_k -8.3783
-	-delta_H -54.8104 kJ/mol # Calculated enthalpy of reaction Tm(Acetate)3
-#	Enthalpy of formation:	-529.9 kcal/mol
+          -delta_H -54.8104 kJ/mol # Calculated enthalpy of reaction Tm(Acetate)3
+#         Enthalpy of formation:        -529.9 kcal/mol
         -analytic -2.89e+1 4.9633e-3 -1.6574e+3 6.0186e+0 8.6624e+5
 #       -Range:  0-300
 
 2 HCO3- + Tm+3 = Tm(CO3)2- + 2 H+
         -llnl_gamma 4
         log_k -7.1576
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Tm(CO3)2-
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Tm(CO3)2-
+#         Enthalpy of formation:        -0 kcal/mol
 
 2 HPO4-2 + Tm+3 = Tm(HPO4)2-
         -llnl_gamma 4
         log_k 10.1
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Tm(HPO4)2-
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Tm(HPO4)2-
+#         Enthalpy of formation:        -0 kcal/mol
 
 2 HPO4-2 + Tm+3 = Tm(PO4)2-3 + 2 H+
         -llnl_gamma 4
         log_k -3.0437
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Tm(PO4)2-3
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Tm(PO4)2-3
+#         Enthalpy of formation:        -0 kcal/mol
 
 2 SO4-2 + Tm+3 = Tm(SO4)2-
         -llnl_gamma 4
         log_k 5.1
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Tm(SO4)2-
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Tm(SO4)2-
+#         Enthalpy of formation:        -0 kcal/mol
 
 Tm+3 + HAcetate = TmAcetate+2 + H+
         -llnl_gamma 4.5
         log_k -2.1184
-	-delta_H -16.3176 kJ/mol # Calculated enthalpy of reaction TmAcetate+2
-#	Enthalpy of formation:	-288.5 kcal/mol
+          -delta_H -16.3176 kJ/mol # Calculated enthalpy of reaction TmAcetate+2
+#         Enthalpy of formation:        -288.5 kcal/mol
         -analytic -1.6068e+1 1.2043e-3 -6.2777e+2 4.8318e+0 3.3363e+5
 #       -Range:  0-300
 
 Tm+3 + HCO3- = TmCO3+ + H+
         -llnl_gamma 4
         log_k -2.1125
-	-delta_H 86.6004 kJ/mol # Calculated enthalpy of reaction TmCO3+
-#	Enthalpy of formation:	-312.7 kcal/mol
+          -delta_H 86.6004 kJ/mol # Calculated enthalpy of reaction TmCO3+
+#         Enthalpy of formation:        -312.7 kcal/mol
         -analytic 2.3889e+2 5.4733e-2 -6.9382e+3 -9.4581e+1 -1.0833e+2
 #       -Range:  0-300
 
 Tm+3 + Cl- = TmCl+2
         -llnl_gamma 4.5
         log_k 0.2353
-	-delta_H 13.1085 kJ/mol # Calculated enthalpy of reaction TmCl+2
-#	Enthalpy of formation:	-205.3 kcal/mol
+          -delta_H 13.1085 kJ/mol # Calculated enthalpy of reaction TmCl+2
+#         Enthalpy of formation:        -205.3 kcal/mol
         -analytic 7.4795e+1 3.7655e-2 -1.5701e+3 -3.2531e+1 -2.4523e+1
 #       -Range:  0-300
 
 2 Cl- + Tm+3 = TmCl2+
         -llnl_gamma 4
         log_k -0.0425
-	-delta_H 15.7569 kJ/mol # Calculated enthalpy of reaction TmCl2+
-#	Enthalpy of formation:	-244.6 kcal/mol
+          -delta_H 15.7569 kJ/mol # Calculated enthalpy of reaction TmCl2+
+#         Enthalpy of formation:        -244.6 kcal/mol
         -analytic 2.0352e+2 7.9173e-2 -4.8574e+3 -8.5202e+1 -7.5855e+1
 #       -Range:  0-300
 
 3 Cl- + Tm+3 = TmCl3
         -llnl_gamma 3
         log_k -0.4669
-	-delta_H 5.43502 kJ/mol # Calculated enthalpy of reaction TmCl3
-#	Enthalpy of formation:	-287 kcal/mol
+          -delta_H 5.43502 kJ/mol # Calculated enthalpy of reaction TmCl3
+#         Enthalpy of formation:        -287 kcal/mol
         -analytic 3.9793e+2 1.2777e-1 -1.007e+4 -1.6272e+2 -1.5725e+2
 #       -Range:  0-300
 
 4 Cl- + Tm+3 = TmCl4-
         -llnl_gamma 4
         log_k -0.8913
-	-delta_H -20.3677 kJ/mol # Calculated enthalpy of reaction TmCl4-
-#	Enthalpy of formation:	-333.1 kcal/mol
+          -delta_H -20.3677 kJ/mol # Calculated enthalpy of reaction TmCl4-
+#         Enthalpy of formation:        -333.1 kcal/mol
         -analytic 4.3574e+2 1.2655e-1 -1.0713e+4 -1.7716e+2 -1.673e+2
 #       -Range:  0-300
 
 Tm+3 + F- = TmF+2
         -llnl_gamma 4.5
         log_k 4.8085
-	-delta_H 23.6396 kJ/mol # Calculated enthalpy of reaction TmF+2
-#	Enthalpy of formation:	-243 kcal/mol
+          -delta_H 23.6396 kJ/mol # Calculated enthalpy of reaction TmF+2
+#         Enthalpy of formation:        -243 kcal/mol
         -analytic 9.7686e+1 4.189e-2 -2.5909e+3 -3.9059e+1 -4.0457e+1
 #       -Range:  0-300
 
 2 F- + Tm+3 = TmF2+
         -llnl_gamma 4
         log_k 8.3709
-	-delta_H 12.552 kJ/mol # Calculated enthalpy of reaction TmF2+
-#	Enthalpy of formation:	-325.8 kcal/mol
+          -delta_H 12.552 kJ/mol # Calculated enthalpy of reaction TmF2+
+#         Enthalpy of formation:        -325.8 kcal/mol
         -analytic 2.2986e+2 8.4119e-2 -5.2144e+3 -9.2558e+1 -8.1433e+1
 #       -Range:  0-300
 
 3 F- + Tm+3 = TmF3
         -llnl_gamma 3
         log_k 10.9804
-	-delta_H -12.7612 kJ/mol # Calculated enthalpy of reaction TmF3
-#	Enthalpy of formation:	-412 kcal/mol
+          -delta_H -12.7612 kJ/mol # Calculated enthalpy of reaction TmF3
+#         Enthalpy of formation:        -412 kcal/mol
         -analytic 4.2855e+2 1.3445e-1 -9.7045e+3 -1.7177e+2 -1.5156e+2
 #       -Range:  0-300
 
 4 F- + Tm+3 = TmF4-
         -llnl_gamma 4
         log_k 13.1501
-	-delta_H -60.668 kJ/mol # Calculated enthalpy of reaction TmF4-
-#	Enthalpy of formation:	-503.6 kcal/mol
+          -delta_H -60.668 kJ/mol # Calculated enthalpy of reaction TmF4-
+#         Enthalpy of formation:        -503.6 kcal/mol
         -analytic 4.6559e+2 1.3386e-1 -9.179e+3 -1.865e+2 -1.4337e+2
 #       -Range:  0-300
 
 Tm+3 + HPO4-2 + H+ = TmH2PO4+2
         -llnl_gamma 4.5
         log_k 9.4484
-	-delta_H -20.4388 kJ/mol # Calculated enthalpy of reaction TmH2PO4+2
-#	Enthalpy of formation:	-482.2 kcal/mol
+          -delta_H -20.4388 kJ/mol # Calculated enthalpy of reaction TmH2PO4+2
+#         Enthalpy of formation:        -482.2 kcal/mol
         -analytic 1.036e+2 6.3085e-2 6.0731e+2 -4.6456e+1 9.4456e+0
 #       -Range:  0-300
 
 Tm+3 + HCO3- = TmHCO3+2
         -llnl_gamma 4.5
         log_k 1.7724
-	-delta_H 5.01243 kJ/mol # Calculated enthalpy of reaction TmHCO3+2
-#	Enthalpy of formation:	-332.2 kcal/mol
+          -delta_H 5.01243 kJ/mol # Calculated enthalpy of reaction TmHCO3+2
+#         Enthalpy of formation:        -332.2 kcal/mol
         -analytic 3.3102e+1 3.101e-2 2.988e+2 -1.6791e+1 4.6524e+0
 #       -Range:  0-300
 
 Tm+3 + HPO4-2 = TmHPO4+
         -llnl_gamma 4
         log_k 5.9
-	-delta_H 0 # Not possible to calculate enthalpy of reaction TmHPO4+
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction TmHPO4+
+#         Enthalpy of formation:        -0 kcal/mol
 
 Tm+3 + NO3- = TmNO3+2
         -llnl_gamma 4.5
         log_k 0.2148
-	-delta_H -33.7691 kJ/mol # Calculated enthalpy of reaction TmNO3+2
-#	Enthalpy of formation:	-226 kcal/mol
+          -delta_H -33.7691 kJ/mol # Calculated enthalpy of reaction TmNO3+2
+#         Enthalpy of formation:        -226 kcal/mol
         -analytic 1.1085e+1 2.4898e-2 2.5664e+3 -1.0861e+1 4.0043e+1
 #       -Range:  0-300
 
 Tm+3 + H2O = TmO+ + 2 H+
         -llnl_gamma 4
         log_k -15.8972
-	-delta_H 105.508 kJ/mol # Calculated enthalpy of reaction TmO+
-#	Enthalpy of formation:	-211.6 kcal/mol
+          -delta_H 105.508 kJ/mol # Calculated enthalpy of reaction TmO+
+#         Enthalpy of formation:        -211.6 kcal/mol
         -analytic 1.7572e+2 2.8756e-2 -1.3096e+4 -6.315e+1 -2.0441e+2
 #       -Range:  0-300
 
 2 H2O + Tm+3 = TmO2- + 4 H+
         -llnl_gamma 4
         log_k -32.6741
-	-delta_H 266.663 kJ/mol # Calculated enthalpy of reaction TmO2-
-#	Enthalpy of formation:	-241.4 kcal/mol
+          -delta_H 266.663 kJ/mol # Calculated enthalpy of reaction TmO2-
+#         Enthalpy of formation:        -241.4 kcal/mol
         -analytic 3.3118e+1 -5.2802e-3 -1.1318e+4 -8.4764e+0 -4.6998e+5
 #       -Range:  0-300
 
 2 H2O + Tm+3 = TmO2H + 3 H+
         -llnl_gamma 3
         log_k -24.1712
-	-delta_H 211.853 kJ/mol # Calculated enthalpy of reaction TmO2H
-#	Enthalpy of formation:	-254.5 kcal/mol
+          -delta_H 211.853 kJ/mol # Calculated enthalpy of reaction TmO2H
+#         Enthalpy of formation:        -254.5 kcal/mol
         -analytic 3.1648e+2 4.4527e-2 -2.1821e+4 -1.1345e+2 -3.4059e+2
 #       -Range:  0-300
 
 Tm+3 + H2O = TmOH+2 + H+
         -llnl_gamma 4.5
         log_k -7.6876
-	-delta_H 74.5463 kJ/mol # Calculated enthalpy of reaction TmOH+2
-#	Enthalpy of formation:	-219 kcal/mol
+          -delta_H 74.5463 kJ/mol # Calculated enthalpy of reaction TmOH+2
+#         Enthalpy of formation:        -219 kcal/mol
         -analytic 5.7572e+1 1.1162e-2 -5.6381e+3 -2.0074e+1 -8.7994e+1
 #       -Range:  0-300
 
 Tm+3 + HPO4-2 = TmPO4 + H+
         -llnl_gamma 3
         log_k 0.4782
-	-delta_H 0 # Not possible to calculate enthalpy of reaction TmPO4
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction TmPO4
+#         Enthalpy of formation:        -0 kcal/mol
 
 Tm+3 + SO4-2 = TmSO4+
         -llnl_gamma 4
         log_k 3.5697
-	-delta_H 19.9995 kJ/mol # Calculated enthalpy of reaction TmSO4+
-#	Enthalpy of formation:	-381.12 kcal/mol
+          -delta_H 19.9995 kJ/mol # Calculated enthalpy of reaction TmSO4+
+#         Enthalpy of formation:        -381.12 kcal/mol
         -analytic 3.0441e+2 8.607e-2 -8.9592e+3 -1.1979e+2 -1.3989e+2
 #       -Range:  0-300
 
 4 HCO3- + U+4 = U(CO3)4-4 + 4 H+
         -llnl_gamma 4
         log_k -6.2534
-	-delta_H 0 # Not possible to calculate enthalpy of reaction U(CO3)4-4
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction U(CO3)4-4
+#         Enthalpy of formation:        -0 kcal/mol
 
 5 HCO3- + U+4 = U(CO3)5-6 + 5 H+
         -llnl_gamma 4
         log_k -17.7169
-	-delta_H 53.5172 kJ/mol # Calculated enthalpy of reaction U(CO3)5-6
-#	Enthalpy of formation:	-3987.35 kJ/mol
+          -delta_H 53.5172 kJ/mol # Calculated enthalpy of reaction U(CO3)5-6
+#         Enthalpy of formation:        -3987.35 kJ/mol
         -analytic 6.302e+2 1.9391e-1 -1.9238e+4 -2.5912e+2 -3.0038e+2
 #       -Range:  0-300
 
 2 NO3- + U+4 = U(NO3)2+2
         -llnl_gamma 4.5
         log_k 2.261
-	-delta_H 0 # Not possible to calculate enthalpy of reaction U(NO3)2+2
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction U(NO3)2+2
+#         Enthalpy of formation:        -0 kcal/mol
 
 4 H2O + U+4 = U(OH)4 + 4 H+
         -llnl_gamma 3
         log_k -4.57
-	-delta_H 78.7553 kJ/mol # Calculated enthalpy of reaction U(OH)4
-#	Enthalpy of formation:	-1655.8 kJ/mol
+          -delta_H 78.7553 kJ/mol # Calculated enthalpy of reaction U(OH)4
+#         Enthalpy of formation:        -1655.8 kJ/mol
         -analytic 2.6685e+2 9.8204e-2 -9.4428e+3 -1.0871e+2 -1.6045e+2
 #       -Range:  0-200
 
 2 Thiocyanate- + U+4 = U(Thiocyanate)2+2
         -llnl_gamma 4.5
         log_k 4.26
-	-delta_H 0 # Not possible to calculate enthalpy of reaction U(Thiocyanate)2+2
-#	Enthalpy of formation:	-456.4 kJ/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction U(Thiocyanate)2+2
+#         Enthalpy of formation:        -456.4 kJ/mol
         -analytic 6.2193e+0 2.7673e-2 2.4326e+3 -7.4158e+0 3.7957e+1
 #       -Range:  0-300
 
 2 SO4-2 + U+4 = U(SO4)2
         -llnl_gamma 3
         log_k 10.3507
-	-delta_H 33.2232 kJ/mol # Calculated enthalpy of reaction U(SO4)2
-#	Enthalpy of formation:	-2377.18 kJ/mol
+          -delta_H 33.2232 kJ/mol # Calculated enthalpy of reaction U(SO4)2
+#         Enthalpy of formation:        -2377.18 kJ/mol
         -analytic 4.9476e+2 1.7832e-1 -1.1901e+4 -2.0111e+2 -2.0227e+2
 #       -Range:  0-200
 
 U+4 + Br- = UBr+3
         -llnl_gamma 5
         log_k 1.424
-	-delta_H 0 # Not possible to calculate enthalpy of reaction UBr+3
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction UBr+3
+#         Enthalpy of formation:        -0 kcal/mol
 
 U+4 + Cl- = UCl+3
         -llnl_gamma 5
         log_k 1.7073
-	-delta_H -18.9993 kJ/mol # Calculated enthalpy of reaction UCl+3
-#	Enthalpy of formation:	-777.279 kJ/mol
+          -delta_H -18.9993 kJ/mol # Calculated enthalpy of reaction UCl+3
+#         Enthalpy of formation:        -777.279 kJ/mol
         -analytic 9.4418e+1 4.1718e-2 -7.0675e+2 -4.1532e+1 -1.1056e+1
 #       -Range:  0-300
 
 U+4 + F- = UF+3
         -llnl_gamma 5
         log_k 9.2403
-	-delta_H -5.6024 kJ/mol # Calculated enthalpy of reaction UF+3
-#	Enthalpy of formation:	-932.15 kJ/mol
+          -delta_H -5.6024 kJ/mol # Calculated enthalpy of reaction UF+3
+#         Enthalpy of formation:        -932.15 kJ/mol
         -analytic 1.1828e+2 3.8097e-2 -2.2531e+3 -4.5594e+1 -3.5193e+1
 #       -Range:  0-300
 
 2 F- + U+4 = UF2+2
         -llnl_gamma 4.5
         log_k 16.1505
-	-delta_H -3.5048 kJ/mol # Calculated enthalpy of reaction UF2+2
-#	Enthalpy of formation:	-1265.4 kJ/mol
+          -delta_H -3.5048 kJ/mol # Calculated enthalpy of reaction UF2+2
+#         Enthalpy of formation:        -1265.4 kJ/mol
         -analytic 2.3537e+2 7.7064e-2 -4.8455e+3 -9.1296e+1 -7.5679e+1
 #       -Range:  0-300
 
 3 F- + U+4 = UF3+
         -llnl_gamma 4
         log_k 21.4806
-	-delta_H 0.4938 kJ/mol # Calculated enthalpy of reaction UF3+
-#	Enthalpy of formation:	-1596.75 kJ/mol
+          -delta_H 0.4938 kJ/mol # Calculated enthalpy of reaction UF3+
+#         Enthalpy of formation:        -1596.75 kJ/mol
         -analytic 3.5097e+2 1.1714e-1 -7.4569e+3 -1.3714e+2 -1.1646e+2
 #       -Range:  0-300
 
 4 F- + U+4 = UF4
         -llnl_gamma 3
         log_k 25.4408
-	-delta_H -4.2146 kJ/mol # Calculated enthalpy of reaction UF4
-#	Enthalpy of formation:	-1936.81 kJ/mol
+          -delta_H -4.2146 kJ/mol # Calculated enthalpy of reaction UF4
+#         Enthalpy of formation:        -1936.81 kJ/mol
         -analytic 7.8549e+2 2.7922e-1 -1.6213e+4 -3.1881e+2 -2.7559e+2
 #       -Range:  0-200
 
 5 F- + U+4 = UF5-
         -llnl_gamma 4
         log_k 26.811
-	-delta_H 0 # Not possible to calculate enthalpy of reaction UF5-
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction UF5-
+#         Enthalpy of formation:        -0 kcal/mol
 
 6 F- + U+4 = UF6-2
         -llnl_gamma 4
         log_k 28.8412
-	-delta_H 0 # Not possible to calculate enthalpy of reaction UF6-2
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction UF6-2
+#         Enthalpy of formation:        -0 kcal/mol
 
 U+4 + I- = UI+3
         -llnl_gamma 5
         log_k 1.2151
-	-delta_H 0 # Not possible to calculate enthalpy of reaction UI+3
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction UI+3
+#         Enthalpy of formation:        -0 kcal/mol
 
 U+4 + NO3- = UNO3+3
         -llnl_gamma 5
         log_k 1.4506
-	-delta_H 0 # Not possible to calculate enthalpy of reaction UNO3+3
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction UNO3+3
+#         Enthalpy of formation:        -0 kcal/mol
 
 2 HCO3- + UO2+2 = UO2(CO3)2-2 + 2 H+
         -llnl_gamma 4
         log_k -3.7467
-	-delta_H 47.9065 kJ/mol # Calculated enthalpy of reaction UO2(CO3)2-2
-#	Enthalpy of formation:	-2350.96 kJ/mol
+          -delta_H 47.9065 kJ/mol # Calculated enthalpy of reaction UO2(CO3)2-2
+#         Enthalpy of formation:        -2350.96 kJ/mol
         -analytic 2.6569e+2 8.1552e-2 -9.0918e+3 -1.0638e+2 -1.4195e+2
 #       -Range:  0-300
 
 3 HCO3- + UO2+ = UO2(CO3)3-5 + 3 H+
         -llnl_gamma 4
         log_k -23.6241
-	-delta_H 0 # Not possible to calculate enthalpy of reaction UO2(CO3)3-5
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction UO2(CO3)3-5
+#         Enthalpy of formation:        -0 kcal/mol
 
 3 HCO3- + UO2+2 = UO2(CO3)3-4 + 3 H+
         -llnl_gamma 4
         log_k -9.4302
-	-delta_H 4.9107 kJ/mol # Calculated enthalpy of reaction UO2(CO3)3-4
-#	Enthalpy of formation:	-3083.89 kJ/mol
+          -delta_H 4.9107 kJ/mol # Calculated enthalpy of reaction UO2(CO3)3-4
+#         Enthalpy of formation:        -3083.89 kJ/mol
         -analytic 3.7918e+2 1.1789e-1 -1.0233e+4 -1.5738e+2 -1.5978e+2
 #       -Range:  0-300
 
 3 H+ + 2 HPO4-2 + UO2+2 = UO2(H2PO4)(H3PO4)+
         -llnl_gamma 4
         log_k 22.7537
-	-delta_H 0 # Not possible to calculate enthalpy of reaction UO2(H2PO4)(H3PO4)+
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction UO2(H2PO4)(H3PO4)+
+#         Enthalpy of formation:        -0 kcal/mol
 
 2 HPO4-2 + 2 H+ + UO2+2 = UO2(H2PO4)2
         -llnl_gamma 3
         log_k 21.7437
-	-delta_H 0 # Not possible to calculate enthalpy of reaction UO2(H2PO4)2
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction UO2(H2PO4)2
+#         Enthalpy of formation:        -0 kcal/mol
 
 2 IO3- + UO2+2 = UO2(IO3)2
         -llnl_gamma 3
         log_k 2.9969
-	-delta_H 0 # Not possible to calculate enthalpy of reaction UO2(IO3)2
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction UO2(IO3)2
+#         Enthalpy of formation:        -0 kcal/mol
 
 2 N3- + UO2+2 = UO2(N3)2
         -llnl_gamma 3
         log_k 4.3301
-	-delta_H 0 # Not possible to calculate enthalpy of reaction UO2(N3)2
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction UO2(N3)2
+#         Enthalpy of formation:        -0 kcal/mol
 
 3 N3- + UO2+2 = UO2(N3)3-
         -llnl_gamma 4
         log_k 5.7401
-	-delta_H 0 # Not possible to calculate enthalpy of reaction UO2(N3)3-
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction UO2(N3)3-
+#         Enthalpy of formation:        -0 kcal/mol
 
 4 N3- + UO2+2 = UO2(N3)4-2
         -llnl_gamma 4
         log_k 4.92
-	-delta_H 0 # Not possible to calculate enthalpy of reaction UO2(N3)4-2
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction UO2(N3)4-2
+#         Enthalpy of formation:        -0 kcal/mol
 
 2 H2O + UO2+2 = UO2(OH)2 + 2 H+
         -llnl_gamma 3
         log_k -10.3146
-	-delta_H 0 # Not possible to calculate enthalpy of reaction UO2(OH)2
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction UO2(OH)2
+#         Enthalpy of formation:        -0 kcal/mol
 
 3 H2O + UO2+2 = UO2(OH)3- + 3 H+
         -llnl_gamma 4
         log_k -19.2218
-	-delta_H 0 # Not possible to calculate enthalpy of reaction UO2(OH)3-
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction UO2(OH)3-
+#         Enthalpy of formation:        -0 kcal/mol
 
 4 H2O + UO2+2 = UO2(OH)4-2 + 4 H+
         -llnl_gamma 4
         log_k -33.0291
-	-delta_H 0 # Not possible to calculate enthalpy of reaction UO2(OH)4-2
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction UO2(OH)4-2
+#         Enthalpy of formation:        -0 kcal/mol
 
 2 Thiocyanate- + UO2+2 = UO2(Thiocyanate)2
         -llnl_gamma 3
         log_k 1.2401
-	-delta_H 0 # Not possible to calculate enthalpy of reaction UO2(Thiocyanate)2
-#	Enthalpy of formation:	-857.3 kJ/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction UO2(Thiocyanate)2
+#         Enthalpy of formation:        -857.3 kJ/mol
         -analytic 9.4216e+1 3.284e-2 -2.4849e+3 -3.8162e+1 -4.2231e+1
 #       -Range:  0-200
 
 3 Thiocyanate- + UO2+2 = UO2(Thiocyanate)3-
         -llnl_gamma 4
         log_k 2.1001
-	-delta_H 0 # Not possible to calculate enthalpy of reaction UO2(Thiocyanate)3-
-#	Enthalpy of formation:	-783.8 kJ/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction UO2(Thiocyanate)3-
+#         Enthalpy of formation:        -783.8 kJ/mol
         -analytic 1.6622e+1 2.2714e-2 4.9707e+2 -9.2785e+0 7.7512e+0
 #       -Range:  0-300
 
 2 SO3-2 + UO2+2 = UO2(SO3)2-2
         -llnl_gamma 4
         log_k 7.9101
-	-delta_H 0 # Not possible to calculate enthalpy of reaction UO2(SO3)2-2
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction UO2(SO3)2-2
+#         Enthalpy of formation:        -0 kcal/mol
 
 2 SO4-2 + UO2+2 = UO2(SO4)2-2
         -llnl_gamma 4
         log_k 3.9806
-	-delta_H 35.6242 kJ/mol # Calculated enthalpy of reaction UO2(SO4)2-2
-#	Enthalpy of formation:	-2802.58 kJ/mol
+          -delta_H 35.6242 kJ/mol # Calculated enthalpy of reaction UO2(SO4)2-2
+#         Enthalpy of formation:        -2802.58 kJ/mol
         -analytic 3.9907e+2 1.3536e-1 -1.0813e+4 -1.613e+2 -1.6884e+2
 #       -Range:  0-300
 
 UO2+2 + Br- = UO2Br+
         -llnl_gamma 4
         log_k 0.184
-	-delta_H 0 # Not possible to calculate enthalpy of reaction UO2Br+
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction UO2Br+
+#         Enthalpy of formation:        -0 kcal/mol
 
 UO2+2 + BrO3- = UO2BrO3+
         -llnl_gamma 4
         log_k 0.551
-	-delta_H 0.46952 kJ/mol # Calculated enthalpy of reaction UO2BrO3+
-#	Enthalpy of formation:	-1085.6 kJ/mol
+          -delta_H 0.46952 kJ/mol # Calculated enthalpy of reaction UO2BrO3+
+#         Enthalpy of formation:        -1085.6 kJ/mol
         -analytic 8.2618e+1 2.6921e-2 -2.0144e+3 -3.3673e+1 -3.1457e+1
 #       -Range:  0-300
 
 UO2+2 + HCO3- = UO2CO3 + H+
         -llnl_gamma 3
         log_k -0.6634
-	-delta_H 19.7032 kJ/mol # Calculated enthalpy of reaction UO2CO3
-#	Enthalpy of formation:	-1689.23 kJ/mol
+          -delta_H 19.7032 kJ/mol # Calculated enthalpy of reaction UO2CO3
+#         Enthalpy of formation:        -1689.23 kJ/mol
         -analytic 7.3898e+1 2.8127e-2 -2.4347e+3 -3.0217e+1 -4.1371e+1
 #       -Range:  0-200
 
 UO2+2 + Cl- = UO2Cl+
         -llnl_gamma 4
         log_k 0.1572
-	-delta_H 8.00167 kJ/mol # Calculated enthalpy of reaction UO2Cl+
-#	Enthalpy of formation:	-1178.08 kJ/mol
+          -delta_H 8.00167 kJ/mol # Calculated enthalpy of reaction UO2Cl+
+#         Enthalpy of formation:        -1178.08 kJ/mol
         -analytic 9.8139e+1 3.8869e-2 -2.3178e+3 -4.1133e+1 -3.6196e+1
 #       -Range:  0-300
 
 2 Cl- + UO2+2 = UO2Cl2
         -llnl_gamma 3
         log_k -1.1253
-	-delta_H 15.0013 kJ/mol # Calculated enthalpy of reaction UO2Cl2
-#	Enthalpy of formation:	-1338.16 kJ/mol
+          -delta_H 15.0013 kJ/mol # Calculated enthalpy of reaction UO2Cl2
+#         Enthalpy of formation:        -1338.16 kJ/mol
         -analytic 3.4087e+1 1.384e-2 -1.3664e+3 -1.4043e+1 -2.3216e+1
 #       -Range:  0-200
 
 UO2+2 + ClO3- = UO2ClO3+
         -llnl_gamma 4
         log_k 0.4919
-	-delta_H -3.9266 kJ/mol # Calculated enthalpy of reaction UO2ClO3+
-#	Enthalpy of formation:	-1126.9 kJ/mol
+          -delta_H -3.9266 kJ/mol # Calculated enthalpy of reaction UO2ClO3+
+#         Enthalpy of formation:        -1126.9 kJ/mol
         -analytic 9.6263e+1 2.8926e-2 -2.3068e+3 -3.9057e+1 -3.6025e+1
 #       -Range:  0-300
 
 UO2+2 + F- = UO2F+
         -llnl_gamma 4
         log_k 5.0502
-	-delta_H 1.6976 kJ/mol # Calculated enthalpy of reaction UO2F+
-#	Enthalpy of formation:	-1352.65 kJ/mol
+          -delta_H 1.6976 kJ/mol # Calculated enthalpy of reaction UO2F+
+#         Enthalpy of formation:        -1352.65 kJ/mol
         -analytic 1.1476e+2 4.0682e-2 -2.4467e+3 -4.5914e+1 -3.8212e+1
 #       -Range:  0-300
 
 2 F- + UO2+2 = UO2F2
         -llnl_gamma 3
         log_k 8.5403
-	-delta_H 2.0962 kJ/mol # Calculated enthalpy of reaction UO2F2
-#	Enthalpy of formation:	-1687.6 kJ/mol
+          -delta_H 2.0962 kJ/mol # Calculated enthalpy of reaction UO2F2
+#         Enthalpy of formation:        -1687.6 kJ/mol
         -analytic 2.7673e+2 9.919e-2 -5.8371e+3 -1.1242e+2 -9.9219e+1
 #       -Range:  0-200
 
 3 F- + UO2+2 = UO2F3-
         -llnl_gamma 4
         log_k 10.7806
-	-delta_H 2.3428 kJ/mol # Calculated enthalpy of reaction UO2F3-
-#	Enthalpy of formation:	-2022.7 kJ/mol
+          -delta_H 2.3428 kJ/mol # Calculated enthalpy of reaction UO2F3-
+#         Enthalpy of formation:        -2022.7 kJ/mol
         -analytic 3.3383e+2 9.216e-2 -8.7975e+3 -1.2972e+2 -1.3738e+2
 #       -Range:  0-300
 
 4 F- + UO2+2 = UO2F4-2
         -llnl_gamma 4
         log_k 11.5407
-	-delta_H 0.2814 kJ/mol # Calculated enthalpy of reaction UO2F4-2
-#	Enthalpy of formation:	-2360.11 kJ/mol
+          -delta_H 0.2814 kJ/mol # Calculated enthalpy of reaction UO2F4-2
+#         Enthalpy of formation:        -2360.11 kJ/mol
         -analytic 4.4324e+2 1.3808e-1 -1.0705e+4 -1.7657e+2 -1.6718e+2
 #       -Range:  0-300
 
 UO2+2 + HPO4-2 + H+ = UO2H2PO4+
         -llnl_gamma 4
         log_k 11.6719
-	-delta_H 0 # Not possible to calculate enthalpy of reaction UO2H2PO4+
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction UO2H2PO4+
+#         Enthalpy of formation:        -0 kcal/mol
 
 2 H+ + UO2+2 + HPO4-2 = UO2H3PO4+2
         -llnl_gamma 4.5
         log_k 11.3119
-	-delta_H 0 # Not possible to calculate enthalpy of reaction UO2H3PO4+2
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction UO2H3PO4+2
+#         Enthalpy of formation:        -0 kcal/mol
 
 UO2+2 + HPO4-2 = UO2HPO4
         -llnl_gamma 3
         log_k 8.4398
-	-delta_H 0 # Not possible to calculate enthalpy of reaction UO2HPO4
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction UO2HPO4
+#         Enthalpy of formation:        -0 kcal/mol
 
 UO2+2 + IO3- = UO2IO3+
         -llnl_gamma 4
         log_k 1.7036
-	-delta_H 11.4336 kJ/mol # Calculated enthalpy of reaction UO2IO3+
-#	Enthalpy of formation:	-1228.9 kJ/mol
+          -delta_H 11.4336 kJ/mol # Calculated enthalpy of reaction UO2IO3+
+#         Enthalpy of formation:        -1228.9 kJ/mol
         -analytic 1.0428e+2 2.962e-2 -3.2441e+3 -4.0618e+1 -5.0651e+1
 #       -Range:  0-300
 
 UO2+2 + N3- = UO2N3+
         -llnl_gamma 4
         log_k 2.5799
-	-delta_H 0 # Not possible to calculate enthalpy of reaction UO2N3+
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction UO2N3+
+#         Enthalpy of formation:        -0 kcal/mol
 
 UO2+2 + NO3- = UO2NO3+
         -llnl_gamma 4
         log_k 0.2805
-	-delta_H 0 # Not possible to calculate enthalpy of reaction UO2NO3+
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction UO2NO3+
+#         Enthalpy of formation:        -0 kcal/mol
 
 UO2+2 + H2O = UO2OH+ + H+
         -llnl_gamma 4
         log_k -5.2073
-	-delta_H 43.1813 kJ/mol # Calculated enthalpy of reaction UO2OH+
-#	Enthalpy of formation:	-1261.66 kJ/mol
+          -delta_H 43.1813 kJ/mol # Calculated enthalpy of reaction UO2OH+
+#         Enthalpy of formation:        -1261.66 kJ/mol
         -analytic 3.4387e+1 6.0811e-3 -3.3068e+3 -1.2252e+1 -5.1609e+1
 #       -Range:  0-300
 
 UO2+2 + HPO4-2 = UO2PO4- + H+
         -llnl_gamma 4
         log_k 2.0798
-	-delta_H 0 # Not possible to calculate enthalpy of reaction UO2PO4-
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction UO2PO4-
+#         Enthalpy of formation:        -0 kcal/mol
 
 #2.0000 SO3-- + 2.0000 H+ + 1.0000 UO2++  =  UO2S2O3 +1.0000 H2O +1.0000 O2
 #S2O3--  + O2  + H2O = 2.0000 H+  + 2.0000 SO3--   log_k          40.2906
 S2O3-2 + UO2+2 = UO2S2O3
         -llnl_gamma 3
 #        log_k           -38.0666
-	log_k 2.224
-	-delta_H 0 # Not possible to calculate enthalpy of reaction UO2S2O3
-#	Enthalpy of formation:	-0 kcal/mol
+          log_k 2.224
+          -delta_H 0 # Not possible to calculate enthalpy of reaction UO2S2O3
+#         Enthalpy of formation:        -0 kcal/mol
 
 UO2+2 + Thiocyanate- = UO2Thiocyanate+
         -llnl_gamma 4
         log_k 1.4
-	-delta_H 0 # Not possible to calculate enthalpy of reaction UO2Thiocyanate+
-#	Enthalpy of formation:	-939.38 kJ/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction UO2Thiocyanate+
+#         Enthalpy of formation:        -939.38 kJ/mol
         -analytic 4.7033e+0 1.2562e-2 4.9095e+2 -3.5097e+0 7.6593e+0
 #       -Range:  0-300
 
 UO2+2 + SO3-2 = UO2SO3
         -llnl_gamma 3
         log_k 6.7532
-	-delta_H 0 # Not possible to calculate enthalpy of reaction UO2SO3
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction UO2SO3
+#         Enthalpy of formation:        -0 kcal/mol
 
 UO2+2 + SO4-2 = UO2SO4
         -llnl_gamma 3
         log_k 3.0703
-	-delta_H 19.7626 kJ/mol # Calculated enthalpy of reaction UO2SO4
-#	Enthalpy of formation:	-1908.84 kJ/mol
+          -delta_H 19.7626 kJ/mol # Calculated enthalpy of reaction UO2SO4
+#         Enthalpy of formation:        -1908.84 kJ/mol
         -analytic 1.9514e+2 7.0951e-2 -4.9949e+3 -7.9394e+1 -8.4888e+1
 #       -Range:  0-200
 
 U+4 + H2O = UOH+3 + H+
         -llnl_gamma 5
         log_k -0.5472
-	-delta_H 46.9183 kJ/mol # Calculated enthalpy of reaction UOH+3
-#	Enthalpy of formation:	-830.12 kJ/mol
+          -delta_H 46.9183 kJ/mol # Calculated enthalpy of reaction UOH+3
+#         Enthalpy of formation:        -830.12 kJ/mol
         -analytic 4.0793e+1 1.3563e-3 -3.8441e+3 -1.1659e+1 -5.9996e+1
 #       -Range:  0-300
 
 U+4 + Thiocyanate- = UThiocyanate+3
         -llnl_gamma 5
         log_k 2.97
-	-delta_H 0 # Not possible to calculate enthalpy of reaction UThiocyanate+3
-#	Enthalpy of formation:	-541.8 kJ/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction UThiocyanate+3
+#         Enthalpy of formation:        -541.8 kJ/mol
         -analytic 4.0286e-1 1.5909e-2 2.3026e+3 -3.9973e+0 3.5929e+1
 #       -Range:  0-300
 
 U+4 + SO4-2 = USO4+2
         -llnl_gamma 4.5
         log_k 6.5003
-	-delta_H 8.2616 kJ/mol # Calculated enthalpy of reaction USO4+2
-#	Enthalpy of formation:	-1492.54 kJ/mol
+          -delta_H 8.2616 kJ/mol # Calculated enthalpy of reaction USO4+2
+#         Enthalpy of formation:        -1492.54 kJ/mol
         -analytic 1.9418e+2 7.5458e-2 -4.0646e+3 -7.9416e+1 -6.3482e+1
 #       -Range:  0-300
 
 2 H2O + V+3 = V(OH)2+ + 2 H+
         -llnl_gamma 4
         log_k -5.9193
-	-delta_H 0 # Not possible to calculate enthalpy of reaction V(OH)2+
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction V(OH)2+
+#         Enthalpy of formation:        -0 kcal/mol
 
 2 V+3 + 2 H2O = V2(OH)2+4 + 2 H+
         -llnl_gamma 5.5
         log_k -3.8
-	-delta_H 0 # Not possible to calculate enthalpy of reaction V2(OH)2+4
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction V2(OH)2+4
+#         Enthalpy of formation:        -0 kcal/mol
 
 2 H2O + VO2+ = VO(OH)3 + H+
         -llnl_gamma 3
         log_k -3.3
-	-delta_H 0 # Not possible to calculate enthalpy of reaction VO(OH)3
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction VO(OH)3
+#         Enthalpy of formation:        -0 kcal/mol
 
 2 HPO4-2 + VO2+ = VO2(HPO4)2-3
         -llnl_gamma 4
         log_k 8.6
-	-delta_H 0 # Not possible to calculate enthalpy of reaction VO2(HPO4)2-3
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction VO2(HPO4)2-3
+#         Enthalpy of formation:        -0 kcal/mol
 
 2 H2O + VO2+ = VO2(OH)2- + 2 H+
         -llnl_gamma 4
         log_k -7.3
-	-delta_H 0 # Not possible to calculate enthalpy of reaction VO2(OH)2-
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction VO2(OH)2-
+#         Enthalpy of formation:        -0 kcal/mol
 
 VO2+ + F- = VO2F
         -llnl_gamma 3
         log_k 3.35
-	-delta_H 0 # Not possible to calculate enthalpy of reaction VO2F
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction VO2F
+#         Enthalpy of formation:        -0 kcal/mol
 
 2 F- + VO2+ = VO2F2-
         -llnl_gamma 4
         log_k 5.81
-	-delta_H 0 # Not possible to calculate enthalpy of reaction VO2F2-
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction VO2F2-
+#         Enthalpy of formation:        -0 kcal/mol
 
 VO2+ + HPO4-2 + H+ = VO2H2PO4
         -llnl_gamma 3
         log_k 1.68
-	-delta_H 0 # Not possible to calculate enthalpy of reaction VO2H2PO4
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction VO2H2PO4
+#         Enthalpy of formation:        -0 kcal/mol
 
 VO2+ + HPO4-2 = VO2HPO4-
         -llnl_gamma 4
         log_k 5.83
-	-delta_H 0 # Not possible to calculate enthalpy of reaction VO2HPO4-
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction VO2HPO4-
+#         Enthalpy of formation:        -0 kcal/mol
 
 VO2+ + SO4-2 = VO2SO4-
         -llnl_gamma 4
         log_k 1.58
-	-delta_H 0 # Not possible to calculate enthalpy of reaction VO2SO4-
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction VO2SO4-
+#         Enthalpy of formation:        -0 kcal/mol
 
 VO4-3 + H+ = VO3OH-2
         -llnl_gamma 4
         log_k 14.26
-	-delta_H 0 # Not possible to calculate enthalpy of reaction VO3OH-2
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction VO3OH-2
+#         Enthalpy of formation:        -0 kcal/mol
 
 VO+2 + F- = VOF+
         -llnl_gamma 4
         log_k 4
-	-delta_H 0 # Not possible to calculate enthalpy of reaction VOF+
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction VOF+
+#         Enthalpy of formation:        -0 kcal/mol
 
 2 F- + VO+2 = VOF2
         -llnl_gamma 3
         log_k 6.78
-	-delta_H 0 # Not possible to calculate enthalpy of reaction VOF2
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction VOF2
+#         Enthalpy of formation:        -0 kcal/mol
 
 V+3 + H2O = VOH+2 + H+
         -llnl_gamma 4.5
         log_k -2.26
-	-delta_H 0 # Not possible to calculate enthalpy of reaction VOH+2
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction VOH+2
+#         Enthalpy of formation:        -0 kcal/mol
 
 VO+2 + H2O = VOOH+ + H+
         -llnl_gamma 4
         log_k -5.67
-	-delta_H 0 # Not possible to calculate enthalpy of reaction VOOH+
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction VOOH+
+#         Enthalpy of formation:        -0 kcal/mol
 
 VO+2 + SO4-2 = VOSO4
         -llnl_gamma 3
         log_k 2.48
-	-delta_H 0 # Not possible to calculate enthalpy of reaction VOSO4
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction VOSO4
+#         Enthalpy of formation:        -0 kcal/mol
 
 V+3 + SO4-2 = VSO4+
         -llnl_gamma 4
         log_k 3.33
-	-delta_H 0 # Not possible to calculate enthalpy of reaction VSO4+
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction VSO4+
+#         Enthalpy of formation:        -0 kcal/mol
 
 2 HAcetate + Y+3 = Y(Acetate)2+ + 2 H+
         -llnl_gamma 4
         log_k -4.9844
-	-delta_H -34.8109 kJ/mol # Calculated enthalpy of reaction Y(Acetate)2+
-#	Enthalpy of formation:	-411.42 kcal/mol
+          -delta_H -34.8109 kJ/mol # Calculated enthalpy of reaction Y(Acetate)2+
+#         Enthalpy of formation:        -411.42 kcal/mol
         -analytic -3.3011e+1 6.1979e-4 -7.7468e+2 9.638e+0 5.8814e+5
 #       -Range:  0-300
 
 3 HAcetate + Y+3 = Y(Acetate)3 + 3 H+
         -llnl_gamma 3
         log_k -8.3783
-	-delta_H -58.4505 kJ/mol # Calculated enthalpy of reaction Y(Acetate)3
-#	Enthalpy of formation:	-533.17 kcal/mol
+          -delta_H -58.4505 kJ/mol # Calculated enthalpy of reaction Y(Acetate)3
+#         Enthalpy of formation:        -533.17 kcal/mol
         -analytic -3.0086e+1 4.0213e-3 -1.1444e+3 6.1794e+0 8.0827e+5
 #       -Range:  0-300
 
 2 HCO3- + Y+3 = Y(CO3)2- + 2 H+
         -llnl_gamma 4
         log_k -7.3576
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Y(CO3)2-
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Y(CO3)2-
+#         Enthalpy of formation:        -0 kcal/mol
 
 2 HPO4-2 + Y+3 = Y(HPO4)2-
         -llnl_gamma 4
         log_k 9.9
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Y(HPO4)2-
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Y(HPO4)2-
+#         Enthalpy of formation:        -0 kcal/mol
 
 2 H2O + Y+3 = Y(OH)2+ + 2 H+
         -llnl_gamma 4
         log_k -16.3902
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Y(OH)2+
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Y(OH)2+
+#         Enthalpy of formation:        -0 kcal/mol
 
 3 H2O + Y+3 = Y(OH)3 + 3 H+
         -llnl_gamma 3
         log_k -25.9852
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Y(OH)3
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Y(OH)3
+#         Enthalpy of formation:        -0 kcal/mol
 
 4 H2O + Y+3 = Y(OH)4- + 4 H+
         -llnl_gamma 4
         log_k -36.4803
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Y(OH)4-
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Y(OH)4-
+#         Enthalpy of formation:        -0 kcal/mol
 
 2 HPO4-2 + Y+3 = Y(PO4)2-3 + 2 H+
         -llnl_gamma 4
         log_k -3.2437
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Y(PO4)2-3
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Y(PO4)2-3
+#         Enthalpy of formation:        -0 kcal/mol
 
 2 SO4-2 + Y+3 = Y(SO4)2-
         -llnl_gamma 4
         log_k 4.9
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Y(SO4)2-
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Y(SO4)2-
+#         Enthalpy of formation:        -0 kcal/mol
 
 2 Y+3 + 2 H2O = Y2(OH)2+4 + 2 H+
         -llnl_gamma 5.5
         log_k -14.1902
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Y2(OH)2+4
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Y2(OH)2+4
+#         Enthalpy of formation:        -0 kcal/mol
 
 Y+3 + HAcetate = YAcetate+2 + H+
         -llnl_gamma 4.5
         log_k -2.1184
-	-delta_H -17.2799 kJ/mol # Calculated enthalpy of reaction YAcetate+2
-#	Enthalpy of formation:	-291.13 kcal/mol
+          -delta_H -17.2799 kJ/mol # Calculated enthalpy of reaction YAcetate+2
+#         Enthalpy of formation:        -291.13 kcal/mol
         -analytic -1.208e+1 1.2015e-3 -8.4186e+2 3.4522e+0 3.4647e+5
 #       -Range:  0-300
 
 Y+3 + HCO3- = YCO3+ + H+
         -llnl_gamma 4
         log_k -2.2788
-	-delta_H 0 # Not possible to calculate enthalpy of reaction YCO3+
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction YCO3+
+#         Enthalpy of formation:        -0 kcal/mol
 
 Y+3 + Cl- = YCl+2
         -llnl_gamma 4.5
         log_k 0.3
-	-delta_H 0 # Not possible to calculate enthalpy of reaction YCl+2
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction YCl+2
+#         Enthalpy of formation:        -0 kcal/mol
 
 Y+3 + F- = YF+2
         -llnl_gamma 4.5
         log_k 4.3
-	-delta_H 0 # Not possible to calculate enthalpy of reaction YF+2
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction YF+2
+#         Enthalpy of formation:        -0 kcal/mol
 
 2 F- + Y+3 = YF2+
         -llnl_gamma 4
         log_k 7.8
-	-delta_H 0 # Not possible to calculate enthalpy of reaction YF2+
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction YF2+
+#         Enthalpy of formation:        -0 kcal/mol
 
 3 F- + Y+3 = YF3
         -llnl_gamma 3
         log_k 11.2
-	-delta_H 0 # Not possible to calculate enthalpy of reaction YF3
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction YF3
+#         Enthalpy of formation:        -0 kcal/mol
 
 Y+3 + HPO4-2 + H+ = YH2PO4+2
         -llnl_gamma 4.5
         log_k 9.6054
-	-delta_H 0 # Not possible to calculate enthalpy of reaction YH2PO4+2
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction YH2PO4+2
+#         Enthalpy of formation:        -0 kcal/mol
 
 Y+3 + HCO3- = YHCO3+2
         -llnl_gamma 4.5
         log_k 2.3
-	-delta_H 0 # Not possible to calculate enthalpy of reaction YHCO3+2
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction YHCO3+2
+#         Enthalpy of formation:        -0 kcal/mol
 
 Y+3 + HPO4-2 = YHPO4+
         -llnl_gamma 4
         log_k 5.9
-	-delta_H 0 # Not possible to calculate enthalpy of reaction YHPO4+
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction YHPO4+
+#         Enthalpy of formation:        -0 kcal/mol
 
 Y+3 + NO3- = YNO3+2
         -llnl_gamma 4.5
         log_k 0.4
-	-delta_H 0 # Not possible to calculate enthalpy of reaction YNO3+2
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction YNO3+2
+#         Enthalpy of formation:        -0 kcal/mol
 
 Y+3 + H2O = YOH+2 + H+
         -llnl_gamma 4.5
         log_k -7.6951
-	-delta_H 0 # Not possible to calculate enthalpy of reaction YOH+2
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction YOH+2
+#         Enthalpy of formation:        -0 kcal/mol
 
 Y+3 + HPO4-2 = YPO4 + H+
         -llnl_gamma 3
         log_k 0.2782
-	-delta_H 0 # Not possible to calculate enthalpy of reaction YPO4
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction YPO4
+#         Enthalpy of formation:        -0 kcal/mol
 
 Y+3 + SO4-2 = YSO4+
         -llnl_gamma 4
         log_k 3.4
-	-delta_H 0 # Not possible to calculate enthalpy of reaction YSO4+
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction YSO4+
+#         Enthalpy of formation:        -0 kcal/mol
 
 2 HAcetate + Yb+3 = Yb(Acetate)2+ + 2 H+
         -llnl_gamma 4
         log_k -5.131
-	-delta_H -30.334 kJ/mol # Calculated enthalpy of reaction Yb(Acetate)2+
-#	Enthalpy of formation:	-399.75 kcal/mol
+          -delta_H -30.334 kJ/mol # Calculated enthalpy of reaction Yb(Acetate)2+
+#         Enthalpy of formation:        -399.75 kcal/mol
         -analytic -3.4286e+1 9.4069e-4 -6.512e+2 1.0071e+1 5.4773e+5
 #       -Range:  0-300
 
 3 HAcetate + Yb+3 = Yb(Acetate)3 + 3 H+
         -llnl_gamma 3
         log_k -8.5688
-	-delta_H -51.4214 kJ/mol # Calculated enthalpy of reaction Yb(Acetate)3
-#	Enthalpy of formation:	-520.89 kcal/mol
+          -delta_H -51.4214 kJ/mol # Calculated enthalpy of reaction Yb(Acetate)3
+#         Enthalpy of formation:        -520.89 kcal/mol
         -analytic -6.2211e+1 -6.1589e-4 5.9577e+2 1.7954e+1 6.6116e+5
 #       -Range:  0-300
 
 2 HCO3- + Yb+3 = Yb(CO3)2- + 2 H+
         -llnl_gamma 4
         log_k -7.0576
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Yb(CO3)2-
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Yb(CO3)2-
+#         Enthalpy of formation:        -0 kcal/mol
 
 2 HPO4-2 + Yb+3 = Yb(HPO4)2-
         -llnl_gamma 4
         log_k 10.2
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Yb(HPO4)2-
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Yb(HPO4)2-
+#         Enthalpy of formation:        -0 kcal/mol
 
 # Redundant with YbO2-
 #4.0000 H2O + 1.0000 Yb+++  =  Yb(OH)4- +4.0000 H+
 #        -llnl_gamma           4.0
 #        log_k           -32.6803
-#	-delta_H	0	      	# Not possible to calculate enthalpy of reaction	Yb(OH)4-
-##	Enthalpy of formation:	-0 kcal/mol
+#         -delta_H  0                   # Not possible to calculate enthalpy of reaction  Yb(OH)4-
+##        Enthalpy of formation:        -0 kcal/mol
 
 2 HPO4-2 + Yb+3 = Yb(PO4)2-3 + 2 H+
         -llnl_gamma 4
         log_k -2.7437
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Yb(PO4)2-3
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Yb(PO4)2-3
+#         Enthalpy of formation:        -0 kcal/mol
 
 2 SO4-2 + Yb+3 = Yb(SO4)2-
         -llnl_gamma 4
         log_k 5.1
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Yb(SO4)2-
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Yb(SO4)2-
+#         Enthalpy of formation:        -0 kcal/mol
 
 Yb+3 + HAcetate = YbAcetate+2 + H+
         -llnl_gamma 4.5
         log_k -2.199
-	-delta_H -15.2298 kJ/mol # Calculated enthalpy of reaction YbAcetate+2
-#	Enthalpy of formation:	-280.04 kcal/mol
+          -delta_H -15.2298 kJ/mol # Calculated enthalpy of reaction YbAcetate+2
+#         Enthalpy of formation:        -280.04 kcal/mol
         -analytic -8.5003e+0 2.2459e-3 -9.6434e+2 2.063e+0 3.355e+5
 #       -Range:  0-300
 
 Yb+3 + HCO3- = YbCO3+ + H+
         -llnl_gamma 4
         log_k -2.0392
-	-delta_H 82.8348 kJ/mol # Calculated enthalpy of reaction YbCO3+
-#	Enthalpy of formation:	-305.4 kcal/mol
+          -delta_H 82.8348 kJ/mol # Calculated enthalpy of reaction YbCO3+
+#         Enthalpy of formation:        -305.4 kcal/mol
         -analytic 2.3533e+2 5.4436e-2 -6.7871e+3 -9.328e+1 -1.0598e+2
 #       -Range:  0-300
 
 Yb+3 + Cl- = YbCl+2
         -llnl_gamma 4.5
         log_k 0.162
-	-delta_H 13.9453 kJ/mol # Calculated enthalpy of reaction YbCl+2
-#	Enthalpy of formation:	-196.9 kcal/mol
+          -delta_H 13.9453 kJ/mol # Calculated enthalpy of reaction YbCl+2
+#         Enthalpy of formation:        -196.9 kcal/mol
         -analytic 8.0452e+1 3.8343e-2 -1.8176e+3 -3.4594e+1 -2.8386e+1
 #       -Range:  0-300
 
 2 Cl- + Yb+3 = YbCl2+
         -llnl_gamma 4
         log_k -0.2624
-	-delta_H 17.4305 kJ/mol # Calculated enthalpy of reaction YbCl2+
-#	Enthalpy of formation:	-236 kcal/mol
+          -delta_H 17.4305 kJ/mol # Calculated enthalpy of reaction YbCl2+
+#         Enthalpy of formation:        -236 kcal/mol
         -analytic 2.1708e+2 8.055e-2 -5.4744e+3 -9.0101e+1 -8.5487e+1
 #       -Range:  0-300
 
 3 Cl- + Yb+3 = YbCl3
         -llnl_gamma 3
         log_k -0.7601
-	-delta_H 8.36382 kJ/mol # Calculated enthalpy of reaction YbCl3
-#	Enthalpy of formation:	-278.1 kcal/mol
+          -delta_H 8.36382 kJ/mol # Calculated enthalpy of reaction YbCl3
+#         Enthalpy of formation:        -278.1 kcal/mol
         -analytic 4.0887e+2 1.2992e-1 -1.0578e+4 -1.6684e+2 -1.6518e+2
 #       -Range:  0-300
 
 4 Cl- + Yb+3 = YbCl4-
         -llnl_gamma 4
         log_k -1.1845
-	-delta_H -15.7653 kJ/mol # Calculated enthalpy of reaction YbCl4-
-#	Enthalpy of formation:	-323.8 kcal/mol
+          -delta_H -15.7653 kJ/mol # Calculated enthalpy of reaction YbCl4-
+#         Enthalpy of formation:        -323.8 kcal/mol
         -analytic 4.756e+2 1.3032e-1 -1.2452e+4 -1.9149e+2 -1.9444e+2
 #       -Range:  0-300
 
 Yb+3 + F- = YbF+2
         -llnl_gamma 4.5
         log_k 4.8085
-	-delta_H 23.2212 kJ/mol # Calculated enthalpy of reaction YbF+2
-#	Enthalpy of formation:	-234.9 kcal/mol
+          -delta_H 23.2212 kJ/mol # Calculated enthalpy of reaction YbF+2
+#         Enthalpy of formation:        -234.9 kcal/mol
         -analytic 1.0291e+2 4.2493e-2 -2.7637e+3 -4.1008e+1 -4.3156e+1
 #       -Range:  0-300
 
 2 F- + Yb+3 = YbF2+
         -llnl_gamma 4
         log_k 8.3709
-	-delta_H 12.1336 kJ/mol # Calculated enthalpy of reaction YbF2+
-#	Enthalpy of formation:	-317.7 kcal/mol
+          -delta_H 12.1336 kJ/mol # Calculated enthalpy of reaction YbF2+
+#         Enthalpy of formation:        -317.7 kcal/mol
         -analytic 2.4281e+2 8.5385e-2 -5.69e+3 -9.7299e+1 -8.8859e+1
 #       -Range:  0-300
 
 3 F- + Yb+3 = YbF3
         -llnl_gamma 3
         log_k 11.0537
-	-delta_H -13.1796 kJ/mol # Calculated enthalpy of reaction YbF3
-#	Enthalpy of formation:	-403.9 kcal/mol
+          -delta_H -13.1796 kJ/mol # Calculated enthalpy of reaction YbF3
+#         Enthalpy of formation:        -403.9 kcal/mol
         -analytic 4.5227e+2 1.3659e-1 -1.0595e+4 -1.8038e+2 -1.6546e+2
 #       -Range:  0-300
 
 4 F- + Yb+3 = YbF4-
         -llnl_gamma 4
         log_k 13.2234
-	-delta_H -60.2496 kJ/mol # Calculated enthalpy of reaction YbF4-
-#	Enthalpy of formation:	-495.3 kcal/mol
+          -delta_H -60.2496 kJ/mol # Calculated enthalpy of reaction YbF4-
+#         Enthalpy of formation:        -495.3 kcal/mol
         -analytic 5.0369e+2 1.3726e-1 -1.0671e+4 -2.0026e+2 -1.6666e+2
 #       -Range:  0-300
 
 Yb+3 + HPO4-2 + H+ = YbH2PO4+2
         -llnl_gamma 4.5
         log_k 9.5217
-	-delta_H -20.0204 kJ/mol # Calculated enthalpy of reaction YbH2PO4+2
-#	Enthalpy of formation:	-473.9 kcal/mol
+          -delta_H -20.0204 kJ/mol # Calculated enthalpy of reaction YbH2PO4+2
+#         Enthalpy of formation:        -473.9 kcal/mol
         -analytic 1.0919e+2 6.3749e-2 3.8909e+2 -4.8469e+1 6.0389e+0
 #       -Range:  0-300
 
 Yb+3 + HCO3- = YbHCO3+2
         -llnl_gamma 4.5
         log_k 1.8398
-	-delta_H 5.43083 kJ/mol # Calculated enthalpy of reaction YbHCO3+2
-#	Enthalpy of formation:	-323.9 kcal/mol
+          -delta_H 5.43083 kJ/mol # Calculated enthalpy of reaction YbHCO3+2
+#         Enthalpy of formation:        -323.9 kcal/mol
         -analytic 3.9175e+1 3.1796e-2 6.9728e+1 -1.9002e+1 1.0762e+0
 #       -Range:  0-300
 
 Yb+3 + HPO4-2 = YbHPO4+
         -llnl_gamma 4
         log_k 6
-	-delta_H 0 # Not possible to calculate enthalpy of reaction YbHPO4+
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction YbHPO4+
+#         Enthalpy of formation:        -0 kcal/mol
 
 Yb+3 + NO3- = YbNO3+2
         -llnl_gamma 4.5
         log_k 0.2148
-	-delta_H -32.9323 kJ/mol # Calculated enthalpy of reaction YbNO3+2
-#	Enthalpy of formation:	-217.6 kcal/mol
+          -delta_H -32.9323 kJ/mol # Calculated enthalpy of reaction YbNO3+2
+#         Enthalpy of formation:        -217.6 kcal/mol
         -analytic 1.7237e+1 2.5684e-2 2.2806e+3 -1.3055e+1 3.5581e+1
 #       -Range:  0-300
 
 Yb+3 + H2O = YbO+ + 2 H+
         -llnl_gamma 4
         log_k -15.7506
-	-delta_H 105.508 kJ/mol # Calculated enthalpy of reaction YbO+
-#	Enthalpy of formation:	-203.4 kcal/mol
+          -delta_H 105.508 kJ/mol # Calculated enthalpy of reaction YbO+
+#         Enthalpy of formation:        -203.4 kcal/mol
         -analytic 1.7675e+2 2.9078e-2 -1.3106e+4 -6.3534e+1 -2.0456e+2
 #       -Range:  0-300
 
 2 H2O + Yb+3 = YbO2- + 4 H+
         -llnl_gamma 4
         log_k -32.6741
-	-delta_H 267.918 kJ/mol # Calculated enthalpy of reaction YbO2-
-#	Enthalpy of formation:	-232.9 kcal/mol
+          -delta_H 267.918 kJ/mol # Calculated enthalpy of reaction YbO2-
+#         Enthalpy of formation:        -232.9 kcal/mol
         -analytic 1.5529e+2 1.0053e-2 -1.8749e+4 -5.1764e+1 -2.926e+2
 #       -Range:  0-300
 
 2 H2O + Yb+3 = YbO2H + 3 H+
         -llnl_gamma 3
         log_k -23.878
-	-delta_H 211.016 kJ/mol # Calculated enthalpy of reaction YbO2H
-#	Enthalpy of formation:	-246.5 kcal/mol
+          -delta_H 211.016 kJ/mol # Calculated enthalpy of reaction YbO2H
+#         Enthalpy of formation:        -246.5 kcal/mol
         -analytic 3.2148e+2 4.4821e-2 -2.1971e+4 -1.1519e+2 -3.4293e+2
 #       -Range:  0-300
 
 Yb+3 + H2O = YbOH+2 + H+
         -llnl_gamma 4.5
         log_k -7.6143
-	-delta_H 74.9647 kJ/mol # Calculated enthalpy of reaction YbOH+2
-#	Enthalpy of formation:	-210.7 kcal/mol
+          -delta_H 74.9647 kJ/mol # Calculated enthalpy of reaction YbOH+2
+#         Enthalpy of formation:        -210.7 kcal/mol
         -analytic 5.8142e+1 1.1402e-2 -5.6488e+3 -2.0289e+1 -8.816e+1
 #       -Range:  0-300
 
 Yb+3 + HPO4-2 = YbPO4 + H+
         -llnl_gamma 3
         log_k 0.5782
-	-delta_H 0 # Not possible to calculate enthalpy of reaction YbPO4
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction YbPO4
+#         Enthalpy of formation:        -0 kcal/mol
 
 Yb+3 + SO4-2 = YbSO4+
         -llnl_gamma 4
         log_k 3.5697
-	-delta_H 1424.65 kJ/mol # Calculated enthalpy of reaction YbSO4+
-#	Enthalpy of formation:	-37.2 kcal/mol
+          -delta_H 1424.65 kJ/mol # Calculated enthalpy of reaction YbSO4+
+#         Enthalpy of formation:        -37.2 kcal/mol
         -analytic 3.0675e+2 8.6527e-2 -9.0298e+3 -1.2069e+2 -1.4099e+2
 #       -Range:  0-300
 
 2 HAcetate + Zn+2 = Zn(Acetate)2 + 2 H+
         -llnl_gamma 3
         log_k -6.062
-	-delta_H -11.0458 kJ/mol # Calculated enthalpy of reaction Zn(Acetate)2
-#	Enthalpy of formation:	-271.5 kcal/mol
+          -delta_H -11.0458 kJ/mol # Calculated enthalpy of reaction Zn(Acetate)2
+#         Enthalpy of formation:        -271.5 kcal/mol
         -analytic -2.2038e+1 2.6133e-3 -2.7652e+3 6.8501e+0 6.7086e+5
 #       -Range:  0-300
 
 3 HAcetate + Zn+2 = Zn(Acetate)3- + 3 H+
         -llnl_gamma 4
         log_k -10.0715
-	-delta_H 25.355 kJ/mol # Calculated enthalpy of reaction Zn(Acetate)3-
-#	Enthalpy of formation:	-378.9 kcal/mol
+          -delta_H 25.355 kJ/mol # Calculated enthalpy of reaction Zn(Acetate)3-
+#         Enthalpy of formation:        -378.9 kcal/mol
         -analytic 3.5104e+1 -6.1568e-3 -1.3379e+4 -8.7697e+0 2.067e+6
 #       -Range:  0-300
 
 4 Cyanide- + Zn+2 = Zn(Cyanide)4-2
         -llnl_gamma 4
         log_k 16.704
-	-delta_H -107.305 kJ/mol # Calculated enthalpy of reaction Zn(Cyanide)4-2
-#	Enthalpy of formation:	341.806 kJ/mol
+          -delta_H -107.305 kJ/mol # Calculated enthalpy of reaction Zn(Cyanide)4-2
+#         Enthalpy of formation:        341.806 kJ/mol
         -analytic 3.6586e+2 1.2655e-1 -2.9546e+3 -1.5232e+2 -4.6213e+1
 #       -Range:  0-300
 
 2 N3- + Zn+2 = Zn(N3)2
         -llnl_gamma 3
         log_k 1.1954
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Zn(N3)2
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Zn(N3)2
+#         Enthalpy of formation:        -0 kcal/mol
 
 Zn+2 + NH3 = Zn(NH3)+2
         -llnl_gamma 4.5
         log_k 2.0527
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Zn(NH3)+2
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Zn(NH3)+2
+#         Enthalpy of formation:        -0 kcal/mol
 
 2 NH3 + Zn+2 = Zn(NH3)2+2
         -llnl_gamma 4.5
         log_k 4.259
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Zn(NH3)2+2
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Zn(NH3)2+2
+#         Enthalpy of formation:        -0 kcal/mol
 
 3 NH3 + Zn+2 = Zn(NH3)3+2
         -llnl_gamma 4.5
         log_k 6.4653
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Zn(NH3)3+2
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Zn(NH3)3+2
+#         Enthalpy of formation:        -0 kcal/mol
 
 4 NH3 + Zn+2 = Zn(NH3)4+2
         -llnl_gamma 4.5
         log_k 8.3738
-	-delta_H -54.9027 kJ/mol # Calculated enthalpy of reaction Zn(NH3)4+2
-#	Enthalpy of formation:	-533.636 kJ/mol
+          -delta_H -54.9027 kJ/mol # Calculated enthalpy of reaction Zn(NH3)4+2
+#         Enthalpy of formation:        -533.636 kJ/mol
         -analytic 1.5851e+2 -6.3376e-3 -4.6783e+3 -5.356e+1 -7.3047e+1
 #       -Range:  0-300
 
 2 H2O + Zn+2 = Zn(OH)2 + 2 H+
         -llnl_gamma 3
         log_k -17.3282
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Zn(OH)2
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Zn(OH)2
+#         Enthalpy of formation:        -0 kcal/mol
 
 3 H2O + Zn+2 = Zn(OH)3- + 3 H+
         -llnl_gamma 4
         log_k -28.8369
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Zn(OH)3-
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Zn(OH)3-
+#         Enthalpy of formation:        -0 kcal/mol
 
 4 H2O + Zn+2 = Zn(OH)4-2 + 4 H+
         -llnl_gamma 4
         log_k -41.6052
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Zn(OH)4-2
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Zn(OH)4-2
+#         Enthalpy of formation:        -0 kcal/mol
 
 Zn+2 + H2O + Cl- = Zn(OH)Cl + H+
         -llnl_gamma 3
         log_k -7.5417
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Zn(OH)Cl
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Zn(OH)Cl
+#         Enthalpy of formation:        -0 kcal/mol
 
 2 Thiocyanate- + Zn+2 = Zn(Thiocyanate)2
         -llnl_gamma 3
         log_k 0.88
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Zn(Thiocyanate)2
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Zn(Thiocyanate)2
+#         Enthalpy of formation:        -0 kcal/mol
 
 4 Thiocyanate- + Zn+2 = Zn(Thiocyanate)4-2
         -llnl_gamma 4
         log_k 1.2479
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Zn(Thiocyanate)4-2
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Zn(Thiocyanate)4-2
+#         Enthalpy of formation:        -0 kcal/mol
 
 Zn+2 + Br- = ZnBr+
         -llnl_gamma 4
         log_k -0.6365
-	-delta_H 0 # Not possible to calculate enthalpy of reaction ZnBr+
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction ZnBr+
+#         Enthalpy of formation:        -0 kcal/mol
 
 2 Br- + Zn+2 = ZnBr2
         -llnl_gamma 3
         log_k -1.0492
-	-delta_H 0 # Not possible to calculate enthalpy of reaction ZnBr2
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction ZnBr2
+#         Enthalpy of formation:        -0 kcal/mol
 
 3 Br- + Zn+2 = ZnBr3-
         -llnl_gamma 4
         log_k -1.8474
-	-delta_H 0 # Not possible to calculate enthalpy of reaction ZnBr3-
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction ZnBr3-
+#         Enthalpy of formation:        -0 kcal/mol
 
 Zn+2 + HAcetate = ZnAcetate+ + H+
         -llnl_gamma 4
         log_k -3.1519
-	-delta_H -9.87424 kJ/mol # Calculated enthalpy of reaction ZnAcetate+
-#	Enthalpy of formation:	-155.12 kcal/mol
+          -delta_H -9.87424 kJ/mol # Calculated enthalpy of reaction ZnAcetate+
+#         Enthalpy of formation:        -155.12 kcal/mol
         -analytic -7.9367e+0 2.8564e-3 -1.4514e+3 2.501e+0 2.3343e+5
 #       -Range:  0-300
 
 Zn+2 + HCO3- = ZnCO3 + H+
         -llnl_gamma 3
         log_k -6.4288
-	-delta_H 0 # Not possible to calculate enthalpy of reaction ZnCO3
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction ZnCO3
+#         Enthalpy of formation:        -0 kcal/mol
 
 Zn+2 + Cl- = ZnCl+
         -llnl_gamma 4
         log_k 0.1986
-	-delta_H 43.317 kJ/mol # Calculated enthalpy of reaction ZnCl+
-#	Enthalpy of formation:	-66.24 kcal/mol
+          -delta_H 43.317 kJ/mol # Calculated enthalpy of reaction ZnCl+
+#         Enthalpy of formation:        -66.24 kcal/mol
         -analytic 1.1235e+2 4.4461e-2 -4.1662e+3 -4.5023e+1 -6.5042e+1
 #       -Range:  0-300
 
 2 Cl- + Zn+2 = ZnCl2
         -llnl_gamma 3
         log_k 0.2507
-	-delta_H 31.1541 kJ/mol # Calculated enthalpy of reaction ZnCl2
-#	Enthalpy of formation:	-109.08 kcal/mol
+          -delta_H 31.1541 kJ/mol # Calculated enthalpy of reaction ZnCl2
+#         Enthalpy of formation:        -109.08 kcal/mol
         -analytic 1.7824e+2 7.5733e-2 -4.6251e+3 -7.477e+1 -7.2224e+1
 #       -Range:  0-300
 
 3 Cl- + Zn+2 = ZnCl3-
         -llnl_gamma 4
         log_k -0.0198
-	-delta_H 22.5894 kJ/mol # Calculated enthalpy of reaction ZnCl3-
-#	Enthalpy of formation:	-151.06 kcal/mol
+          -delta_H 22.5894 kJ/mol # Calculated enthalpy of reaction ZnCl3-
+#         Enthalpy of formation:        -151.06 kcal/mol
         -analytic 1.3889e+2 7.4712e-2 -2.1527e+3 -6.22e+1 -3.3633e+1
 #       -Range:  0-300
 
 4 Cl- + Zn+2 = ZnCl4-2
         -llnl_gamma 4
         log_k 0.8605
-	-delta_H 4.98733 kJ/mol # Calculated enthalpy of reaction ZnCl4-2
-#	Enthalpy of formation:	-195.2 kcal/mol
+          -delta_H 4.98733 kJ/mol # Calculated enthalpy of reaction ZnCl4-2
+#         Enthalpy of formation:        -195.2 kcal/mol
         -analytic 8.4294e+1 7.0021e-2 3.915e+2 -4.2664e+1 6.0834e+0
 #       -Range:  0-300
 
 Zn+2 + ClO4- = ZnClO4+
         -llnl_gamma 4
         log_k 1.2768
-	-delta_H 0 # Not possible to calculate enthalpy of reaction ZnClO4+
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction ZnClO4+
+#         Enthalpy of formation:        -0 kcal/mol
 
 Zn+2 + F- = ZnF+
         -llnl_gamma 4
         log_k 1.15
-	-delta_H 0 # Not possible to calculate enthalpy of reaction ZnF+
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction ZnF+
+#         Enthalpy of formation:        -0 kcal/mol
 
 Zn+2 + HPO4-2 + H+ = ZnH2PO4+
         -llnl_gamma 4
         log_k 0.43
-	-delta_H 0 # Not possible to calculate enthalpy of reaction ZnH2PO4+
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction ZnH2PO4+
+#         Enthalpy of formation:        -0 kcal/mol
 
 Zn+2 + HCO3- = ZnHCO3+
         -llnl_gamma 4
         log_k 1.42
-	-delta_H 0 # Not possible to calculate enthalpy of reaction ZnHCO3+
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction ZnHCO3+
+#         Enthalpy of formation:        -0 kcal/mol
         -analytic 5.1115e+2 1.2911e-1 -1.5292e+4 -2.0083e+2 -2.2721e+2
 #       -Range: 25-300
 
 Zn+2 + HPO4-2 = ZnHPO4
         -llnl_gamma 3
         log_k 3.26
-	-delta_H 0 # Not possible to calculate enthalpy of reaction ZnHPO4
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction ZnHPO4
+#         Enthalpy of formation:        -0 kcal/mol
 
 Zn+2 + I- = ZnI+
         -llnl_gamma 4
         log_k -3.0134
-	-delta_H 0 # Not possible to calculate enthalpy of reaction ZnI+
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction ZnI+
+#         Enthalpy of formation:        -0 kcal/mol
 
 2 I- + Zn+2 = ZnI2
         -llnl_gamma 3
         log_k -1.8437
-	-delta_H 0 # Not possible to calculate enthalpy of reaction ZnI2
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction ZnI2
+#         Enthalpy of formation:        -0 kcal/mol
 
 3 I- + Zn+2 = ZnI3-
         -llnl_gamma 4
         log_k -2.0054
-	-delta_H 0 # Not possible to calculate enthalpy of reaction ZnI3-
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction ZnI3-
+#         Enthalpy of formation:        -0 kcal/mol
 
 4 I- + Zn+2 = ZnI4-2
         -llnl_gamma 4
         log_k -2.6052
-	-delta_H 0 # Not possible to calculate enthalpy of reaction ZnI4-2
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction ZnI4-2
+#         Enthalpy of formation:        -0 kcal/mol
 
 Zn+2 + N3- = ZnN3+
         -llnl_gamma 4
         log_k 0.442
-	-delta_H 0 # Not possible to calculate enthalpy of reaction ZnN3+
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction ZnN3+
+#         Enthalpy of formation:        -0 kcal/mol
 
 Zn+2 + H2O = ZnOH+ + H+
         -llnl_gamma 4
         log_k -8.96
-	-delta_H 0 # Not possible to calculate enthalpy of reaction ZnOH+
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction ZnOH+
+#         Enthalpy of formation:        -0 kcal/mol
         -analytic -7.86e-1 -2.9499e-4 -2.8673e+3 6.1892e-1 -4.2576e+1
 #       -Range: 25-300
 
 Zn+2 + HPO4-2 = ZnPO4- + H+
         -llnl_gamma 4
         log_k -4.3018
-	-delta_H 0 # Not possible to calculate enthalpy of reaction ZnPO4-
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction ZnPO4-
+#         Enthalpy of formation:        -0 kcal/mol
 
 Zn+2 + SO4-2 = ZnSO4
         -llnl_gamma 3
         log_k 2.3062
-	-delta_H 15.277 kJ/mol # Calculated enthalpy of reaction ZnSO4
-#	Enthalpy of formation:	-1047.71 kJ/mol
+          -delta_H 15.277 kJ/mol # Calculated enthalpy of reaction ZnSO4
+#         Enthalpy of formation:        -1047.71 kJ/mol
         -analytic 1.364e+2 5.1256e-2 -3.4422e+3 -5.5695e+1 -5.8501e+1
 #       -Range:  0-200
 
 Zn+2 + SeO4-2 = ZnSeO4
         -llnl_gamma 3
         log_k 2.19
-	-delta_H 0 # Not possible to calculate enthalpy of reaction ZnSeO4
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction ZnSeO4
+#         Enthalpy of formation:        -0 kcal/mol
 
 3 H2O + Zr+4 = Zr(OH)3+ + 3 H+
         -llnl_gamma 4
         log_k -0.6693
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Zr(OH)3+
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Zr(OH)3+
+#         Enthalpy of formation:        -0 kcal/mol
 
 4 H2O + Zr+4 = Zr(OH)4 + 4 H+
         -llnl_gamma 3
         log_k -1.4666
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Zr(OH)4
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Zr(OH)4
+#         Enthalpy of formation:        -0 kcal/mol
 
 5 H2O + Zr+4 = Zr(OH)5- + 5 H+
         -llnl_gamma 4
         log_k -15.9754
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Zr(OH)5-
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Zr(OH)5-
+#         Enthalpy of formation:        -0 kcal/mol
 
 2 SO4-2 + Zr+4 = Zr(SO4)2
         -llnl_gamma 3
         log_k 6.2965
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Zr(SO4)2
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Zr(SO4)2
+#         Enthalpy of formation:        -0 kcal/mol
 
 3 SO4-2 + Zr+4 = Zr(SO4)3-2
         -llnl_gamma 4
         log_k 7.3007
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Zr(SO4)3-2
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Zr(SO4)3-2
+#         Enthalpy of formation:        -0 kcal/mol
 
 4 H2O + 3 Zr+4 = Zr3(OH)4+8 + 4 H+
         -llnl_gamma 6
         log_k -0.5803
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Zr3(OH)4+8
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Zr3(OH)4+8
+#         Enthalpy of formation:        -0 kcal/mol
 
 8 H2O + 4 Zr+4 = Zr4(OH)8+8 + 8 H+
         -llnl_gamma 6
         log_k -5.9606
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Zr4(OH)8+8
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Zr4(OH)8+8
+#         Enthalpy of formation:        -0 kcal/mol
 
 Zr+4 + F- = ZrF+3
         -llnl_gamma 5
         log_k 8.5835
-	-delta_H 0 # Not possible to calculate enthalpy of reaction ZrF+3
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction ZrF+3
+#         Enthalpy of formation:        -0 kcal/mol
 
 2 F- + Zr+4 = ZrF2+2
         -llnl_gamma 4.5
         log_k 15.7377
-	-delta_H 0 # Not possible to calculate enthalpy of reaction ZrF2+2
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction ZrF2+2
+#         Enthalpy of formation:        -0 kcal/mol
 
 3 F- + Zr+4 = ZrF3+
         -llnl_gamma 4
         log_k 21.2792
-	-delta_H 0 # Not possible to calculate enthalpy of reaction ZrF3+
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction ZrF3+
+#         Enthalpy of formation:        -0 kcal/mol
 
 4 F- + Zr+4 = ZrF4
         -llnl_gamma 3
         log_k 25.9411
-	-delta_H 0 # Not possible to calculate enthalpy of reaction ZrF4
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction ZrF4
+#         Enthalpy of formation:        -0 kcal/mol
 
 5 F- + Zr+4 = ZrF5-
         -llnl_gamma 4
         log_k 30.3098
-	-delta_H 0 # Not possible to calculate enthalpy of reaction ZrF5-
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction ZrF5-
+#         Enthalpy of formation:        -0 kcal/mol
 
 6 F- + Zr+4 = ZrF6-2
         -llnl_gamma 4
         log_k 34.0188
-	-delta_H 0 # Not possible to calculate enthalpy of reaction ZrF6-2
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction ZrF6-2
+#         Enthalpy of formation:        -0 kcal/mol
 
 Zr+4 + H2O = ZrOH+3 + H+
         -llnl_gamma 5
         log_k 0.0457
-	-delta_H 0 # Not possible to calculate enthalpy of reaction ZrOH+3
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction ZrOH+3
+#         Enthalpy of formation:        -0 kcal/mol
 
 Zr+4 + SO4-2 = ZrSO4+2
         -llnl_gamma 4.5
         log_k 3.6064
-	-delta_H 0 # Not possible to calculate enthalpy of reaction ZrSO4+2
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction ZrSO4+2
+#         Enthalpy of formation:        -0 kcal/mol
 
 2 H+ + O_phthalate-2 = H2O_phthalate
         -llnl_gamma 3
         log_k 8.358
-	-delta_H 0 # Not possible to calculate enthalpy of reaction H2O_phthalate
-#	Enthalpy of formation:	-0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction H2O_phthalate
+#         Enthalpy of formation:        -0 kcal/mol
 
 PHASES
 
@@ -9728,412 +9728,412 @@ PHASES
 (UO2)2As2O7
        (UO2)2As2O7 + 2 H+ + H2O = 2 H2AsO4- + 2 UO2+2
         log_k 7.7066
-	-delta_H -145.281 kJ/mol # Calculated enthalpy of reaction (UO2)2As2O7
-#	Enthalpy of formation:	-3426 kJ/mol
+          -delta_H -145.281 kJ/mol # Calculated enthalpy of reaction (UO2)2As2O7
+#         Enthalpy of formation:        -3426 kJ/mol
         -analytic -1.6147e+2 -6.3487e-2 1.0052e+4 6.2384e+1 1.5691e+2
 #       -Range:  0-300
 
 (UO2)2Cl3
        (UO2)2Cl3 = UO2+ + UO2+2 + 3 Cl-
         log_k 12.7339
-	-delta_H -140.866 kJ/mol # Calculated enthalpy of reaction (UO2)2Cl3
-#	Enthalpy of formation:	-2404.5 kJ/mol
+          -delta_H -140.866 kJ/mol # Calculated enthalpy of reaction (UO2)2Cl3
+#         Enthalpy of formation:        -2404.5 kJ/mol
         -analytic -2.3895e+2 -9.2925e-2 1.1722e+4 9.6999e+1 1.8298e+2
 #       -Range:  0-300
 
 (UO2)2P2O7
        (UO2)2P2O7 + H2O = 2 HPO4-2 + 2 UO2+2
         log_k -14.6827
-	-delta_H -103.726 kJ/mol # Calculated enthalpy of reaction (UO2)2P2O7
-#	Enthalpy of formation:	-4232.6 kJ/mol
+          -delta_H -103.726 kJ/mol # Calculated enthalpy of reaction (UO2)2P2O7
+#         Enthalpy of formation:        -4232.6 kJ/mol
         -analytic -3.4581e+2 -1.3987e-1 1.0703e+4 1.3613e+2 1.6712e+2
 #       -Range:  0-300
 
 (UO2)3(AsO4)2
        (UO2)3(AsO4)2 + 4 H+ = 2 H2AsO4- + 3 UO2+2
         log_k 9.3177
-	-delta_H -186.72 kJ/mol # Calculated enthalpy of reaction (UO2)3(AsO4)2
-#	Enthalpy of formation:	-4689.4 kJ/mol
+          -delta_H -186.72 kJ/mol # Calculated enthalpy of reaction (UO2)3(AsO4)2
+#         Enthalpy of formation:        -4689.4 kJ/mol
         -analytic -1.9693e+2 -7.3236e-2 1.2936e+4 7.4631e+1 2.0192e+2
 #       -Range:  0-300
 
 (UO2)3(PO4)2
        (UO2)3(PO4)2 + 2 H+ = 2 HPO4-2 + 3 UO2+2
         log_k -14.0241
-	-delta_H -149.864 kJ/mol # Calculated enthalpy of reaction (UO2)3(PO4)2
-#	Enthalpy of formation:	-5491.3 kJ/mol
+          -delta_H -149.864 kJ/mol # Calculated enthalpy of reaction (UO2)3(PO4)2
+#         Enthalpy of formation:        -5491.3 kJ/mol
         -analytic -3.6664e+2 -1.4347e-1 1.3486e+4 1.4148e+2 2.1054e+2
 #       -Range:  0-300
 
 (UO2)3(PO4)2:4H2O
        (UO2)3(PO4)2:4H2O + 2 H+ = 2 HPO4-2 + 3 UO2+2 + 4 H2O
         log_k -27.0349
-	-delta_H -45.4132 kJ/mol # Calculated enthalpy of reaction (UO2)3(PO4)2:4H2O
-#	Enthalpy of formation:	-6739.1 kJ/mol
+          -delta_H -45.4132 kJ/mol # Calculated enthalpy of reaction (UO2)3(PO4)2:4H2O
+#         Enthalpy of formation:        -6739.1 kJ/mol
         -analytic -1.5721e+2 -4.1375e-2 5.2046e+3 5.0531e+1 8.8434e+1
 #       -Range:  0-200
 
 (VO)3(PO4)2
        (VO)3(PO4)2 + 2 H+ = 2 HPO4-2 + 3 VO+2
         log_k 48.7864
-	-delta_H 0 # Not possible to calculate enthalpy of reaction (VO)3(PO4)2
-#	Enthalpy of formation:	0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction (VO)3(PO4)2
+#         Enthalpy of formation:        0 kcal/mol
 
 Acanthite
         Ag2S + H+ = HS- + 2 Ag+
         log_k -36.0346
-	-delta_H 226.982 kJ/mol # Calculated enthalpy of reaction Acanthite
-#	Enthalpy of formation:	-7.55 kcal/mol
+          -delta_H 226.982 kJ/mol # Calculated enthalpy of reaction Acanthite
+#         Enthalpy of formation:        -7.55 kcal/mol
         -analytic -1.6067e+2 -4.7139e-2 -7.4522e+3 6.614e+1 -1.1624e+2
 #       -Range:  0-300
 
 Afwillite
         Ca3Si2O4(OH)6 + 6 H+ = 2 SiO2 + 3 Ca+2 + 6 H2O
         log_k 60.0452
-	-delta_H -316.059 kJ/mol # Calculated enthalpy of reaction Afwillite
-#	Enthalpy of formation:	-1143.31 kcal/mol
+          -delta_H -316.059 kJ/mol # Calculated enthalpy of reaction Afwillite
+#         Enthalpy of formation:        -1143.31 kcal/mol
         -analytic 1.8353e+1 1.9014e-3 1.8478e+4 -6.6311e+0 -4.0227e+5
 #       -Range:  0-300
 
 Ag
        Ag + H+ + 0.25 O2 = 0.5 H2O + Ag+
         log_k 7.9937
-	-delta_H -34.1352 kJ/mol # Calculated enthalpy of reaction Ag
-#	Enthalpy of formation:	0 kcal/mol
+          -delta_H -34.1352 kJ/mol # Calculated enthalpy of reaction Ag
+#         Enthalpy of formation:        0 kcal/mol
         -analytic -1.4144e+1 -3.8466e-3 2.2642e+3 6.3388e+0 3.5334e+1
 #       -Range:  0-300
 
 Ag3PO4
        Ag3PO4 + H+ = HPO4-2 + 3 Ag+
         log_k -5.2282
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Ag3PO4
-#	Enthalpy of formation:	0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Ag3PO4
+#         Enthalpy of formation:        0 kcal/mol
 
 Ahlfeldite
         NiSeO3:2H2O = Ni+2 + SeO3-2 + 2 H2O
         log_k -4.4894
-	-delta_H -25.7902 kJ/mol # Calculated enthalpy of reaction Ahlfeldite
-#	Enthalpy of formation:	-265.07 kcal/mol
+          -delta_H -25.7902 kJ/mol # Calculated enthalpy of reaction Ahlfeldite
+#         Enthalpy of formation:        -265.07 kcal/mol
         -analytic -2.621e+1 -1.6952e-2 1.0405e+3 9.4054e+0 1.7678e+1
 #       -Range:  0-200
 
 Akermanite
         Ca2MgSi2O7 + 6 H+ = Mg+2 + 2 Ca+2 + 2 SiO2 + 3 H2O
         log_k 45.319
-	-delta_H -288.575 kJ/mol # Calculated enthalpy of reaction Akermanite
-#	Enthalpy of formation:	-926.497 kcal/mol
+          -delta_H -288.575 kJ/mol # Calculated enthalpy of reaction Akermanite
+#         Enthalpy of formation:        -926.497 kcal/mol
         -analytic -4.8295e+1 -8.5613e-3 2.088e+4 1.3798e+1 -7.1975e+5
 #       -Range:  0-300
 
 Al
        Al + 3 H+ + 0.75 O2 = Al+3 + 1.5 H2O
         log_k 149.9292
-	-delta_H -958.059 kJ/mol # Calculated enthalpy of reaction Al
-#	Enthalpy of formation:	0 kJ/mol
+          -delta_H -958.059 kJ/mol # Calculated enthalpy of reaction Al
+#         Enthalpy of formation:        0 kJ/mol
         -analytic -1.8752e+2 -4.6187e-2 5.7127e+4 6.627e+1 -3.8952e+5
 #       -Range:  0-300
 
 Al2(SO4)3
        Al2(SO4)3 = 2 Al+3 + 3 SO4-2
         log_k 19.0535
-	-delta_H -364.566 kJ/mol # Calculated enthalpy of reaction Al2(SO4)3
-#	Enthalpy of formation:	-3441.04 kJ/mol
+          -delta_H -364.566 kJ/mol # Calculated enthalpy of reaction Al2(SO4)3
+#         Enthalpy of formation:        -3441.04 kJ/mol
         -analytic -6.1001e+2 -2.4268e-1 2.9194e+4 2.4383e+2 4.5573e+2
 #       -Range:  0-300
 
 Al2(SO4)3:6H2O
        Al2(SO4)3:6H2O = 2 Al+3 + 3 SO4-2 + 6 H2O
         log_k 1.6849
-	-delta_H -208.575 kJ/mol # Calculated enthalpy of reaction Al2(SO4)3:6H2O
-#	Enthalpy of formation:	-5312.06 kJ/mol
+          -delta_H -208.575 kJ/mol # Calculated enthalpy of reaction Al2(SO4)3:6H2O
+#         Enthalpy of formation:        -5312.06 kJ/mol
         -analytic -7.1642e+2 -2.4552e-1 2.6064e+4 2.8441e+2 4.0691e+2
 #       -Range:  0-300
 
 AlF3
        AlF3 = Al+3 + 3 F-
         log_k -17.2089
-	-delta_H -34.0441 kJ/mol # Calculated enthalpy of reaction AlF3
-#	Enthalpy of formation:	-1510.4 kJ/mol
+          -delta_H -34.0441 kJ/mol # Calculated enthalpy of reaction AlF3
+#         Enthalpy of formation:        -1510.4 kJ/mol
         -analytic -3.9865e+2 -1.3388e-1 1.0211e+4 1.5642e+2 1.5945e+2
 #       -Range:  0-300
 
 Alabandite
         MnS + H+ = HS- + Mn+2
         log_k -0.3944
-	-delta_H -23.3216 kJ/mol # Calculated enthalpy of reaction Alabandite
-#	Enthalpy of formation:	-51 kcal/mol
+          -delta_H -23.3216 kJ/mol # Calculated enthalpy of reaction Alabandite
+#         Enthalpy of formation:        -51 kcal/mol
         -analytic -1.5515e+2 -4.882e-2 4.9049e+3 6.1765e+1 7.6583e+1
 #       -Range:  0-300
 
 Alamosite
         PbSiO3 + 2 H+ = H2O + Pb+2 + SiO2
         log_k 5.6733
-	-delta_H -16.5164 kJ/mol # Calculated enthalpy of reaction Alamosite
-#	Enthalpy of formation:	-1146.1 kJ/mol
+          -delta_H -16.5164 kJ/mol # Calculated enthalpy of reaction Alamosite
+#         Enthalpy of formation:        -1146.1 kJ/mol
         -analytic 2.9941e+2 6.7871e-2 -8.1706e+3 -1.1582e+2 -1.3885e+2
 #       -Range:  0-200
 
 Albite
         NaAlSi3O8 + 4 H+ = Al+3 + Na+ + 2 H2O + 3 SiO2
         log_k 2.7645
-	-delta_H -51.8523 kJ/mol # Calculated enthalpy of reaction Albite
-#	Enthalpy of formation:	-939.68 kcal/mol
+          -delta_H -51.8523 kJ/mol # Calculated enthalpy of reaction Albite
+#         Enthalpy of formation:        -939.68 kcal/mol
         -analytic -1.1694e+1 1.4429e-2 1.3784e+4 -7.2866e+0 -1.6136e+6
 #       -Range:  0-300
 
 Albite_high
         NaAlSi3O8 + 4 H+ = Al+3 + Na+ + 2 H2O + 3 SiO2
         log_k 4.0832
-	-delta_H -62.8562 kJ/mol # Calculated enthalpy of reaction Albite_high
-#	Enthalpy of formation:	-937.05 kcal/mol
+          -delta_H -62.8562 kJ/mol # Calculated enthalpy of reaction Albite_high
+#         Enthalpy of formation:        -937.05 kcal/mol
         -analytic -1.8957e+1 1.3726e-2 1.4801e+4 -4.9732e+0 -1.6442e+6
 #       -Range:  0-300
 
 Albite_low
         NaAlSi3O8 + 4 H+ = Al+3 + Na+ + 2 H2O + 3 SiO2
         log_k 2.7645
-	-delta_H -51.8523 kJ/mol # Calculated enthalpy of reaction Albite_low
-#	Enthalpy of formation:	-939.68 kcal/mol
+          -delta_H -51.8523 kJ/mol # Calculated enthalpy of reaction Albite_low
+#         Enthalpy of formation:        -939.68 kcal/mol
         -analytic -1.286e+1 1.4481e-2 1.3913e+4 -6.9417e+0 -1.6256e+6
 #       -Range:  0-300
 
 Alstonite
         BaCa(CO3)2 + 2 H+ = Ba+2 + Ca+2 + 2 HCO3-
         log_k 2.5843
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Alstonite
-#	Enthalpy of formation:	0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Alstonite
+#         Enthalpy of formation:        0 kcal/mol
 
 Alum-K
         KAl(SO4)2:12H2O = Al+3 + K+ + 2 SO4-2 + 12 H2O
         log_k -4.8818
-	-delta_H 14.4139 kJ/mol # Calculated enthalpy of reaction Alum-K
-#	Enthalpy of formation:	-1447 kcal/mol
+          -delta_H 14.4139 kJ/mol # Calculated enthalpy of reaction Alum-K
+#         Enthalpy of formation:        -1447 kcal/mol
         -analytic -8.8025e+2 -2.5706e-1 2.2399e+4 3.5434e+2 3.4978e+2
 #       -Range:  0-300
 
 Alunite
         KAl3(OH)6(SO4)2 + 6 H+ = K+ + 2 SO4-2 + 3 Al+3 + 6 H2O
         log_k -0.3479
-	-delta_H -231.856 kJ/mol # Calculated enthalpy of reaction Alunite
-#	Enthalpy of formation:	-1235.6 kcal/mol
+          -delta_H -231.856 kJ/mol # Calculated enthalpy of reaction Alunite
+#         Enthalpy of formation:        -1235.6 kcal/mol
         -analytic -6.8581e+2 -2.2455e-1 2.6886e+4 2.6758e+2 4.1973e+2
 #       -Range:  0-300
 
 Am
        Am + 3 H+ + 0.75 O2 = Am+3 + 1.5 H2O
         log_k 169.39
-	-delta_H -1036.36 kJ/mol # Calculated enthalpy of reaction Am
-#	Enthalpy of formation:	0 kJ/mol
+          -delta_H -1036.36 kJ/mol # Calculated enthalpy of reaction Am
+#         Enthalpy of formation:        0 kJ/mol
         -analytic -6.7924e+0 -8.9873e-3 5.3327e+4 0e+0 0e+0
 #       -Range:  0-300
 
 Am(OH)3
        Am(OH)3 + 3 H+ = Am+3 + 3 H2O
         log_k 15.2218
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Am(OH)3
-#	Enthalpy of formation:	0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Am(OH)3
+#         Enthalpy of formation:        0 kcal/mol
 
 Am(OH)3(am)
        Am(OH)3 + 3 H+ = Am+3 + 3 H2O
         log_k 17.0217
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Am(OH)3(am)
-#	Enthalpy of formation:	0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Am(OH)3(am)
+#         Enthalpy of formation:        0 kcal/mol
 
 Am2(CO3)3
        Am2(CO3)3 + 3 H+ = 2 Am+3 + 3 HCO3-
         log_k -2.3699
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Am2(CO3)3
-#	Enthalpy of formation:	0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Am2(CO3)3
+#         Enthalpy of formation:        0 kcal/mol
 
 Am2C3
        Am2C3 + 4.5 O2 + 3 H+ = 2 Am+3 + 3 HCO3-
         log_k 503.9594
-	-delta_H -3097.6 kJ/mol # Calculated enthalpy of reaction Am2C3
-#	Enthalpy of formation:	-151 kJ/mol
+          -delta_H -3097.6 kJ/mol # Calculated enthalpy of reaction Am2C3
+#         Enthalpy of formation:        -151 kJ/mol
         -analytic 3.3907e+2 -4.2636e-3 1.4463e+5 -1.2891e+2 2.4559e+3
 #       -Range:  0-200
 
 Am2O3
        Am2O3 + 6 H+ = 2 Am+3 + 3 H2O
         log_k 51.7905
-	-delta_H -400.515 kJ/mol # Calculated enthalpy of reaction Am2O3
-#	Enthalpy of formation:	-1690.4 kJ/mol
+          -delta_H -400.515 kJ/mol # Calculated enthalpy of reaction Am2O3
+#         Enthalpy of formation:        -1690.4 kJ/mol
         -analytic -9.2044e+1 -1.8883e-2 2.3028e+4 2.9192e+1 3.5935e+2
 #       -Range:  0-300
 
 AmBr3
        AmBr3 = Am+3 + 3 Br-
         log_k 21.7826
-	-delta_H -171.21 kJ/mol # Calculated enthalpy of reaction AmBr3
-#	Enthalpy of formation:	-810 kJ/mol
+          -delta_H -171.21 kJ/mol # Calculated enthalpy of reaction AmBr3
+#         Enthalpy of formation:        -810 kJ/mol
         -analytic 1.0121e+1 -3.0622e-2 6.1964e+3 0e+0 0e+0
 #       -Range:  0-200
 
 AmCl3
        AmCl3 = Am+3 + 3 Cl-
         log_k 14.3513
-	-delta_H -140.139 kJ/mol # Calculated enthalpy of reaction AmCl3
-#	Enthalpy of formation:	-977.8 kJ/mol
+          -delta_H -140.139 kJ/mol # Calculated enthalpy of reaction AmCl3
+#         Enthalpy of formation:        -977.8 kJ/mol
         -analytic -1.5e+1 -3.6701e-2 5.2281e+3 9.1942e+0 8.8785e+1
 #       -Range:  0-200
 
 AmF3
        AmF3 = Am+3 + 3 F-
         log_k -13.119
-	-delta_H -34.7428 kJ/mol # Calculated enthalpy of reaction AmF3
-#	Enthalpy of formation:	-1588 kJ/mol
+          -delta_H -34.7428 kJ/mol # Calculated enthalpy of reaction AmF3
+#         Enthalpy of formation:        -1588 kJ/mol
         -analytic -4.0514e+1 -3.7312e-2 4.1626e+2 1.4999e+1 7.0827e+0
 #       -Range:  0-200
 
 AmF4
        AmF4 = Am+4 + 4 F-
         log_k -25.1354
-	-delta_H -37.3904 kJ/mol # Calculated enthalpy of reaction AmF4
-#	Enthalpy of formation:	-1710 kJ/mol
+          -delta_H -37.3904 kJ/mol # Calculated enthalpy of reaction AmF4
+#         Enthalpy of formation:        -1710 kJ/mol
         -analytic -4.9592e+1 -4.521e-2 -9.7251e+1 1.5457e+1 -1.6348e+0
 #       -Range:  0-200
 
 AmH2
        AmH2 + 2 H+ + O2 = Am+2 + 2 H2O
         log_k 128.4208
-	-delta_H -738.376 kJ/mol # Calculated enthalpy of reaction AmH2
-#	Enthalpy of formation:	-175.8 kJ/mol
+          -delta_H -738.376 kJ/mol # Calculated enthalpy of reaction AmH2
+#         Enthalpy of formation:        -175.8 kJ/mol
         -analytic 3.1175e+1 -1.4062e-2 3.6259e+4 -8.16e+0 5.6578e+2
 #       -Range:  0-300
 
 AmI3
        AmI3 = Am+3 + 3 I-
         log_k 24.7301
-	-delta_H -175.407 kJ/mol # Calculated enthalpy of reaction AmI3
-#	Enthalpy of formation:	-612 kJ/mol
+          -delta_H -175.407 kJ/mol # Calculated enthalpy of reaction AmI3
+#         Enthalpy of formation:        -612 kJ/mol
         -analytic -1.3886e+1 -3.6651e-2 7.2094e+3 1.0247e+1 1.2243e+2
 #       -Range:  0-200
 
 AmO2
        AmO2 + 4 H+ = Am+4 + 2 H2O
         log_k -9.4203
-	-delta_H -45.4767 kJ/mol # Calculated enthalpy of reaction AmO2
-#	Enthalpy of formation:	-932.2 kJ/mol
+          -delta_H -45.4767 kJ/mol # Calculated enthalpy of reaction AmO2
+#         Enthalpy of formation:        -932.2 kJ/mol
         -analytic -7.4658e+1 -1.1661e-2 4.2059e+3 2.207e+1 6.565e+1
 #       -Range:  0-300
 
 AmOBr
        AmOBr + 2 H+ = Am+3 + Br- + H2O
         log_k 13.7637
-	-delta_H -131.042 kJ/mol # Calculated enthalpy of reaction AmOBr
-#	Enthalpy of formation:	-893 kJ/mol
+          -delta_H -131.042 kJ/mol # Calculated enthalpy of reaction AmOBr
+#         Enthalpy of formation:        -893 kJ/mol
         -analytic -4.4394e+1 -1.7071e-2 7.3438e+3 1.5605e+1 1.2472e+2
 #       -Range:  0-200
 
 AmOCl
        AmOCl + 2 H+ = Am+3 + Cl- + H2O
         log_k 11.3229
-	-delta_H -119.818 kJ/mol # Calculated enthalpy of reaction AmOCl
-#	Enthalpy of formation:	-949.8 kJ/mol
+          -delta_H -119.818 kJ/mol # Calculated enthalpy of reaction AmOCl
+#         Enthalpy of formation:        -949.8 kJ/mol
         -analytic -1.2101e+2 -4.1027e-2 8.6801e+3 4.6651e+1 1.3548e+2
 #       -Range:  0-300
 
 AmOHCO3
        AmOHCO3 + 2 H+ = Am+3 + H2O + HCO3-
         log_k 3.1519
-	-delta_H 0 # Not possible to calculate enthalpy of reaction AmOHCO3
-#	Enthalpy of formation:	0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction AmOHCO3
+#         Enthalpy of formation:        0 kcal/mol
 
 AmPO4(am)
         AmPO4 + H+ = Am+3 + HPO4-2
         log_k -12.4682
-	-delta_H 0 # Not possible to calculate enthalpy of reaction AmPO4(am)
-#	Enthalpy of formation:	0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction AmPO4(am)
+#         Enthalpy of formation:        0 kcal/mol
 
 Amesite-14A
         Mg4Al4Si2O10(OH)8 + 20 H+ = 2 SiO2 + 4 Al+3 + 4 Mg+2 + 14 H2O
         log_k 75.4571
-	-delta_H -797.098 kJ/mol # Calculated enthalpy of reaction Amesite-14A
-#	Enthalpy of formation:	-2145.67 kcal/mol
+          -delta_H -797.098 kJ/mol # Calculated enthalpy of reaction Amesite-14A
+#         Enthalpy of formation:        -2145.67 kcal/mol
         -analytic -5.4326e+2 -1.4144e-1 5.415e+4 1.9361e+2 8.4512e+2
 #       -Range:  0-300
 
 Analcime
         Na.96Al.96Si2.04O6:H2O + 3.84 H+ = 0.96 Al+3 + 0.96 Na+ + 2.04 SiO2 + 2.92 H2O
         log_k 6.1396
-	-delta_H -75.844 kJ/mol # Calculated enthalpy of reaction Analcime
-#	Enthalpy of formation:	-3296.86 kJ/mol
+          -delta_H -75.844 kJ/mol # Calculated enthalpy of reaction Analcime
+#         Enthalpy of formation:        -3296.86 kJ/mol
         -analytic -6.8694e+0 6.6052e-3 9.826e+3 -4.854e+0 -8.878e+5
 #       -Range:  0-300
 
 Analcime-dehy
         Na.96Al.96Si2.04O6 + 3.84 H+ = 0.96 Al+3 + 0.96 Na+ + 1.92 H2O + 2.04 SiO2
         log_k 12.5023
-	-delta_H -116.641 kJ/mol # Calculated enthalpy of reaction Analcime-dehy
-#	Enthalpy of formation:	-2970.23 kJ/mol
+          -delta_H -116.641 kJ/mol # Calculated enthalpy of reaction Analcime-dehy
+#         Enthalpy of formation:        -2970.23 kJ/mol
         -analytic -7.1134e+0 5.6181e-3 1.2185e+4 -5.0295e+0 -9.389e+5
 #       -Range:  0-300
 
 Anatase
         TiO2 + 2 H2O = Ti(OH)4
         log_k -8.5586
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Anatase
-#	Enthalpy of formation:	-939.942 kJ/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Anatase
+#         Enthalpy of formation:        -939.942 kJ/mol
 
 Andalusite
         Al2SiO5 + 6 H+ = SiO2 + 2 Al+3 + 3 H2O
         log_k 15.9445
-	-delta_H -235.233 kJ/mol # Calculated enthalpy of reaction Andalusite
-#	Enthalpy of formation:	-615.866 kcal/mol
+          -delta_H -235.233 kJ/mol # Calculated enthalpy of reaction Andalusite
+#         Enthalpy of formation:        -615.866 kcal/mol
         -analytic -7.1115e+1 -3.2234e-2 1.2308e+4 2.2357e+1 1.9208e+2
 #       -Range:  0-300
 
 Andradite
         Ca3Fe2(SiO4)3 + 12 H+ = 2 Fe+3 + 3 Ca+2 + 3 SiO2 + 6 H2O
         log_k 33.3352
-	-delta_H -301.173 kJ/mol # Calculated enthalpy of reaction Andradite
-#	Enthalpy of formation:	-1380.35 kcal/mol
+          -delta_H -301.173 kJ/mol # Calculated enthalpy of reaction Andradite
+#         Enthalpy of formation:        -1380.35 kcal/mol
         -analytic 1.3884e+1 -2.3886e-2 1.5314e+4 -8.1606e+0 -4.2193e+5
 #       -Range:  0-300
 
 Anglesite
         PbSO4 = Pb+2 + SO4-2
         log_k -7.8527
-	-delta_H 11.255 kJ/mol # Calculated enthalpy of reaction Anglesite
-#	Enthalpy of formation:	-219.87 kcal/mol
+          -delta_H 11.255 kJ/mol # Calculated enthalpy of reaction Anglesite
+#         Enthalpy of formation:        -219.87 kcal/mol
         -analytic -1.8583e+2 -7.3849e-2 2.8528e+3 7.6936e+1 4.457e+1
 #       -Range:  0-300
 
 Anhydrite
         CaSO4 = Ca+2 + SO4-2
         log_k -4.3064
-	-delta_H -18.577 kJ/mol # Calculated enthalpy of reaction Anhydrite
-#	Enthalpy of formation:	-342.76 kcal/mol
+          -delta_H -18.577 kJ/mol # Calculated enthalpy of reaction Anhydrite
+#         Enthalpy of formation:        -342.76 kcal/mol
         -analytic -2.0986e+2 -7.8823e-2 5.0969e+3 8.5642e+1 7.9594e+1
 #       -Range:  0-300
 
 Annite
         KFe3AlSi3O10(OH)2 + 10 H+ = Al+3 + K+ + 3 Fe+2 + 3 SiO2 + 6 H2O
         log_k 29.4693
-	-delta_H -259.964 kJ/mol # Calculated enthalpy of reaction Annite
-#	Enthalpy of formation:	-1232.19 kcal/mol
+          -delta_H -259.964 kJ/mol # Calculated enthalpy of reaction Annite
+#         Enthalpy of formation:        -1232.19 kcal/mol
         -analytic -4.0186e+1 -1.4238e-2 1.8929e+4 7.9859e+0 -8.4343e+5
 #       -Range:  0-300
 
 Anorthite
         CaAl2(SiO4)2 + 8 H+ = Ca+2 + 2 Al+3 + 2 SiO2 + 4 H2O
         log_k 26.578
-	-delta_H -303.039 kJ/mol # Calculated enthalpy of reaction Anorthite
-#	Enthalpy of formation:	-1007.55 kcal/mol
+          -delta_H -303.039 kJ/mol # Calculated enthalpy of reaction Anorthite
+#         Enthalpy of formation:        -1007.55 kcal/mol
         -analytic 3.9717e-1 -1.8751e-2 1.4897e+4 -6.3078e+0 -2.3885e+5
 #       -Range:  0-300
 
 Antarcticite
         CaCl2:6H2O = Ca+2 + 2 Cl- + 6 H2O
         log_k 4.0933
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Antarcticite
-#	Enthalpy of formation:	0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Antarcticite
+#         Enthalpy of formation:        0 kcal/mol
 
 Anthophyllite
         Mg7Si8O22(OH)2 + 14 H+ = 7 Mg+2 + 8 H2O + 8 SiO2
         log_k 66.7965
-	-delta_H -483.486 kJ/mol # Calculated enthalpy of reaction Anthophyllite
-#	Enthalpy of formation:	-2888.75 kcal/mol
+          -delta_H -483.486 kJ/mol # Calculated enthalpy of reaction Anthophyllite
+#         Enthalpy of formation:        -2888.75 kcal/mol
         -analytic -1.2865e+2 1.9705e-2 5.4853e+4 1.9444e+1 -3.808e+6
 #       -Range:  0-300
 
@@ -10141,1184 +10141,1184 @@ Antigorite
 #        Mg48Si24O85(OH)62 +96.0000 H+  =  + 34.0000 SiO2 + 48.0000 Mg++ + 79.0000 H2O
         Mg48Si34O85(OH)62 + 96 H+ = 34 SiO2 + 48 Mg+2 + 79 H2O
         log_k 477.1943
-	-delta_H -3364.43 kJ/mol # Calculated enthalpy of reaction Antigorite
-#	Enthalpy of formation:	-17070.9 kcal/mol
+          -delta_H -3364.43 kJ/mol # Calculated enthalpy of reaction Antigorite
+#         Enthalpy of formation:        -17070.9 kcal/mol
         -analytic -8.163e+2 -6.778e-2 2.5998e+5 2.2029e+2 -9.3275e+6
 #       -Range:  0-300
 
 Antlerite
         Cu3(SO4)(OH)4 + 4 H+ = SO4-2 + 3 Cu+2 + 4 H2O
         log_k 8.7302
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Antlerite
-#	Enthalpy of formation:	0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Antlerite
+#         Enthalpy of formation:        0 kcal/mol
 
 Aphthitalite
         NaK3(SO4)2 = Na+ + 2 SO4-2 + 3 K+
         log_k -3.8878
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Aphthitalite
-#	Enthalpy of formation:	0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Aphthitalite
+#         Enthalpy of formation:        0 kcal/mol
 
 Aragonite
         CaCO3 + H+ = Ca+2 + HCO3-
         log_k 1.9931
-	-delta_H -25.8027 kJ/mol # Calculated enthalpy of reaction Aragonite
-#	Enthalpy of formation:	-288.531 kcal/mol
+          -delta_H -25.8027 kJ/mol # Calculated enthalpy of reaction Aragonite
+#         Enthalpy of formation:        -288.531 kcal/mol
         -analytic -1.4934e+2 -4.8043e-2 4.9089e+3 6.0284e+1 7.6644e+1
 #       -Range:  0-300
 
 Arcanite
         K2SO4 = SO4-2 + 2 K+
         log_k -1.8008
-	-delta_H 23.836 kJ/mol # Calculated enthalpy of reaction Arcanite
-#	Enthalpy of formation:	-1437.78 kJ/mol
+          -delta_H 23.836 kJ/mol # Calculated enthalpy of reaction Arcanite
+#         Enthalpy of formation:        -1437.78 kJ/mol
         -analytic -1.6428e+2 -6.7762e-2 1.9879e+3 7.1116e+1 3.1067e+1
 #       -Range:  0-300
 
 Arsenolite
         As2O3 + 3 H2O = 2 H+ + 2 H2AsO3-
         log_k -19.8365
-	-delta_H 84.5449 kJ/mol # Calculated enthalpy of reaction Arsenolite
-#	Enthalpy of formation:	-656.619 kJ/mol
+          -delta_H 84.5449 kJ/mol # Calculated enthalpy of reaction Arsenolite
+#         Enthalpy of formation:        -656.619 kJ/mol
         -analytic 5.1917e+0 -1.9397e-2 -6.0894e+3 4.7458e-1 -1.0341e+2
 #       -Range:  0-200
 
 Arsenopyrite
         FeAsS + 1.5 H2O + 0.5 H+ = 0.5 AsH3 + 0.5 H2AsO3- + Fe+2 + HS-
         log_k -14.4453
-	-delta_H 28.0187 kJ/mol # Calculated enthalpy of reaction Arsenopyrite
-#	Enthalpy of formation:	-42.079 kJ/mol
+          -delta_H 28.0187 kJ/mol # Calculated enthalpy of reaction Arsenopyrite
+#         Enthalpy of formation:        -42.079 kJ/mol
 
 Artinite
         Mg2CO3(OH)2:3H2O + 3 H+ = HCO3- + 2 Mg+2 + 5 H2O
         log_k 19.656
-	-delta_H -130.432 kJ/mol # Calculated enthalpy of reaction Artinite
-#	Enthalpy of formation:	-698.043 kcal/mol
+          -delta_H -130.432 kJ/mol # Calculated enthalpy of reaction Artinite
+#         Enthalpy of formation:        -698.043 kcal/mol
         -analytic -2.8614e+2 -6.7344e-2 1.523e+4 1.1104e+2 2.3773e+2
 #       -Range:  0-300
 
 As
        As + 1.5 H2O + 0.75 O2 = H+ + H2AsO3-
         log_k 42.7079
-	-delta_H -276.937 kJ/mol # Calculated enthalpy of reaction As
-#	Enthalpy of formation:	0 kJ/mol
+          -delta_H -276.937 kJ/mol # Calculated enthalpy of reaction As
+#         Enthalpy of formation:        0 kJ/mol
         -analytic -3.47e+1 -3.1772e-2 1.3788e+4 1.6411e+1 2.1517e+2
 #       -Range:  0-300
 
 As2O5
        As2O5 + 3 H2O = 2 H+ + 2 H2AsO4-
         log_k 2.1601
-	-delta_H -36.7345 kJ/mol # Calculated enthalpy of reaction As2O5
-#	Enthalpy of formation:	-924.87 kJ/mol
+          -delta_H -36.7345 kJ/mol # Calculated enthalpy of reaction As2O5
+#         Enthalpy of formation:        -924.87 kJ/mol
         -analytic -1.4215e+2 -6.3459e-2 4.1222e+3 6.0369e+1 6.4365e+1
 #       -Range:  0-300
 
 As4O6(cubi)
        As4O6 + 6 H2O = 4 H+ + 4 H2AsO3-
         log_k -39.7636
-	-delta_H 169.792 kJ/mol # Calculated enthalpy of reaction As4O6(cubi)
-#	Enthalpy of formation:	-1313.94 kJ/mol
+          -delta_H 169.792 kJ/mol # Calculated enthalpy of reaction As4O6(cubi)
+#         Enthalpy of formation:        -1313.94 kJ/mol
         -analytic -2.63e+2 -1.1822e-1 -4.9004e+3 1.1108e+2 -7.6389e+1
 #       -Range:  0-300
 
 As4O6(mono)
        As4O6 + 6 H2O = 4 H+ + 4 H2AsO3-
         log_k -40.0375
-	-delta_H 165.452 kJ/mol # Calculated enthalpy of reaction As4O6(mono)
-#	Enthalpy of formation:	-1309.6 kJ/mol
+          -delta_H 165.452 kJ/mol # Calculated enthalpy of reaction As4O6(mono)
+#         Enthalpy of formation:        -1309.6 kJ/mol
         -analytic 9.2518e+0 -3.8823e-2 -1.1985e+4 9.9966e-1 -2.0352e+2
 #       -Range:  0-200
 
 Atacamite
         Cu4Cl2(OH)6 + 6 H+ = 2 Cl- + 4 Cu+2 + 6 H2O
         log_k 14.2836
-	-delta_H -132.001 kJ/mol # Calculated enthalpy of reaction Atacamite
-#	Enthalpy of formation:	-1654.43 kJ/mol
+          -delta_H -132.001 kJ/mol # Calculated enthalpy of reaction Atacamite
+#         Enthalpy of formation:        -1654.43 kJ/mol
         -analytic -2.6623e+2 -4.8121e-2 1.5315e+4 9.8395e+1 2.6016e+2
 #       -Range:  0-200
 
 Au
        Au + H+ + 0.25 O2 = 0.5 H2O + Au+
         log_k -7.0864
-	-delta_H 59.189 kJ/mol # Calculated enthalpy of reaction Au
-#	Enthalpy of formation:	0 kcal/mol
+          -delta_H 59.189 kJ/mol # Calculated enthalpy of reaction Au
+#         Enthalpy of formation:        0 kcal/mol
         -analytic -7.661e-1 -2.852e-3 -3.0861e+3 1.9705e+0 -4.8156e+1
 #       -Range:  0-300
 
 Autunite-H
         H2(UO2)2(PO4)2 = 2 HPO4-2 + 2 UO2+2
         log_k -25.3372
-	-delta_H -31.8599 kJ/mol # Calculated enthalpy of reaction Autunite-H
-#	Enthalpy of formation:	-4590.3 kJ/mol
+          -delta_H -31.8599 kJ/mol # Calculated enthalpy of reaction Autunite-H
+#         Enthalpy of formation:        -4590.3 kJ/mol
         -analytic -3.2179e+1 -3.8038e-2 -6.8629e+2 8.2724e+0 -1.1644e+1
 #       -Range:  0-200
 
 Azurite
         Cu3(CO3)2(OH)2 + 4 H+ = 2 H2O + 2 HCO3- + 3 Cu+2
         log_k 9.1607
-	-delta_H -122.298 kJ/mol # Calculated enthalpy of reaction Azurite
-#	Enthalpy of formation:	-390.1 kcal/mol
+          -delta_H -122.298 kJ/mol # Calculated enthalpy of reaction Azurite
+#         Enthalpy of formation:        -390.1 kcal/mol
         -analytic -4.4042e+2 -1.1934e-1 1.8053e+4 1.7158e+2 2.8182e+2
 #       -Range:  0-300
 
 B
        B + 1.5 H2O + 0.75 O2 = B(OH)3
         log_k 109.5654
-	-delta_H -636.677 kJ/mol # Calculated enthalpy of reaction B
-#	Enthalpy of formation:	0 kJ/mol
+          -delta_H -636.677 kJ/mol # Calculated enthalpy of reaction B
+#         Enthalpy of formation:        0 kJ/mol
         -analytic 8.0471e+1 1.2577e-3 2.9653e+4 -2.8593e+1 4.6268e+2
 #       -Range:  0-300
 
 B2O3
        B2O3 + 3 H2O = 2 B(OH)3
         log_k 5.5464
-	-delta_H -18.0548 kJ/mol # Calculated enthalpy of reaction B2O3
-#	Enthalpy of formation:	-1273.5 kJ/mol
+          -delta_H -18.0548 kJ/mol # Calculated enthalpy of reaction B2O3
+#         Enthalpy of formation:        -1273.5 kJ/mol
         -analytic 9.0905e+1 5.5365e-3 -2.6629e+3 -3.1553e+1 -4.1578e+1
 #       -Range:  0-300
 
 Ba
        Ba + 2 H+ + 0.5 O2 = Ba+2 + H2O
         log_k 141.2465
-	-delta_H -817.416 kJ/mol # Calculated enthalpy of reaction Ba
-#	Enthalpy of formation:	0 kJ/mol
+          -delta_H -817.416 kJ/mol # Calculated enthalpy of reaction Ba
+#         Enthalpy of formation:        0 kJ/mol
         -analytic -2.5033e+1 -1.3917e-2 4.2849e+4 1.0786e+1 6.6863e+2
 #       -Range:  0-300
 
 Ba(OH)2:8H2O
        Ba(OH)2:8H2O + 2 H+ = Ba+2 + 10 H2O
         log_k 24.4911
-	-delta_H -55.4363 kJ/mol # Calculated enthalpy of reaction Ba(OH)2:8H2O
-#	Enthalpy of formation:	-3340.59 kJ/mol
+          -delta_H -55.4363 kJ/mol # Calculated enthalpy of reaction Ba(OH)2:8H2O
+#         Enthalpy of formation:        -3340.59 kJ/mol
         -analytic -2.3888e+2 -1.5791e-3 1.4097e+4 8.7518e+1 2.3947e+2
 #       -Range:  0-200
 
 Ba2Si3O8
        Ba2Si3O8 + 4 H+ = 2 Ba+2 + 2 H2O + 3 SiO2
         log_k 23.3284
-	-delta_H -95.3325 kJ/mol # Calculated enthalpy of reaction Ba2Si3O8
-#	Enthalpy of formation:	-4184.73 kJ/mol
+          -delta_H -95.3325 kJ/mol # Calculated enthalpy of reaction Ba2Si3O8
+#         Enthalpy of formation:        -4184.73 kJ/mol
         -analytic -8.7226e+1 9.3125e-3 2.3147e+4 2.2012e+1 -2.1714e+6
 #       -Range:  0-300
 
 Ba2SiO4
        Ba2SiO4 + 4 H+ = SiO2 + 2 Ba+2 + 2 H2O
         log_k 44.593
-	-delta_H -237.206 kJ/mol # Calculated enthalpy of reaction Ba2SiO4
-#	Enthalpy of formation:	-2287.46 kJ/mol
+          -delta_H -237.206 kJ/mol # Calculated enthalpy of reaction Ba2SiO4
+#         Enthalpy of formation:        -2287.46 kJ/mol
         -analytic -7.035e+0 -5.1744e-3 1.4786e+4 3.1091e+0 -3.6972e+5
 #       -Range:  0-300
 
 Ba2U2O7
        Ba2U2O7 + 6 H+ = 2 Ba+2 + 2 UO2+ + 3 H2O
         log_k 36.4635
-	-delta_H -243.057 kJ/mol # Calculated enthalpy of reaction Ba2U2O7
-#	Enthalpy of formation:	-3740 kJ/mol
+          -delta_H -243.057 kJ/mol # Calculated enthalpy of reaction Ba2U2O7
+#         Enthalpy of formation:        -3740 kJ/mol
         -analytic -9.2562e+1 5.3866e-3 1.6852e+4 2.8647e+1 2.8621e+2
 #       -Range:  0-200
 
 Ba3UO6
        Ba3UO6 + 8 H+ = UO2+2 + 3 Ba+2 + 4 H2O
         log_k 94.3709
-	-delta_H -564.885 kJ/mol # Calculated enthalpy of reaction Ba3UO6
-#	Enthalpy of formation:	-3210.4 kJ/mol
+          -delta_H -564.885 kJ/mol # Calculated enthalpy of reaction Ba3UO6
+#         Enthalpy of formation:        -3210.4 kJ/mol
         -analytic -1.3001e+2 -1.7395e-2 3.3977e+4 4.6715e+1 5.7703e+2
 #       -Range:  0-200
 
 BaBr2
        BaBr2 = Ba+2 + 2 Br-
         log_k 5.6226
-	-delta_H -23.3887 kJ/mol # Calculated enthalpy of reaction BaBr2
-#	Enthalpy of formation:	-757.262 kJ/mol
+          -delta_H -23.3887 kJ/mol # Calculated enthalpy of reaction BaBr2
+#         Enthalpy of formation:        -757.262 kJ/mol
         -analytic -1.7689e+2 -7.1918e-2 4.7187e+3 7.601e+1 7.3683e+1
 #       -Range:  0-300
 
 BaBr2:2H2O
        BaBr2:2H2O = Ba+2 + 2 Br- + 2 H2O
         log_k 2.2523
-	-delta_H 13.7736 kJ/mol # Calculated enthalpy of reaction BaBr2:2H2O
-#	Enthalpy of formation:	-1366.1 kJ/mol
+          -delta_H 13.7736 kJ/mol # Calculated enthalpy of reaction BaBr2:2H2O
+#         Enthalpy of formation:        -1366.1 kJ/mol
         -analytic -1.5506e+1 -1.6281e-2 -8.5727e+2 1.0296e+1 -1.4552e+1
 #       -Range:  0-200
 
 BaCl2
        BaCl2 = Ba+2 + 2 Cl-
         log_k 2.2707
-	-delta_H -13.1563 kJ/mol # Calculated enthalpy of reaction BaCl2
-#	Enthalpy of formation:	-858.647 kJ/mol
+          -delta_H -13.1563 kJ/mol # Calculated enthalpy of reaction BaCl2
+#         Enthalpy of formation:        -858.647 kJ/mol
         -analytic -2.0393e+2 -7.8925e-2 4.8846e+3 8.6204e+1 7.628e+1
 #       -Range:  0-300
 
 BaCl2:2H2O
        BaCl2:2H2O = Ba+2 + 2 Cl- + 2 H2O
         log_k 0.2459
-	-delta_H 16.558 kJ/mol # Calculated enthalpy of reaction BaCl2:2H2O
-#	Enthalpy of formation:	-1460.04 kJ/mol
+          -delta_H 16.558 kJ/mol # Calculated enthalpy of reaction BaCl2:2H2O
+#         Enthalpy of formation:        -1460.04 kJ/mol
         -analytic -2.035e+2 -7.3577e-2 3.7914e+3 8.6051e+1 5.9221e+1
 #       -Range:  0-300
 
 BaCl2:H2O
        BaCl2:H2O = Ba+2 + H2O + 2 Cl-
         log_k 0.8606
-	-delta_H 2.89433 kJ/mol # Calculated enthalpy of reaction BaCl2:H2O
-#	Enthalpy of formation:	-1160.54 kJ/mol
+          -delta_H 2.89433 kJ/mol # Calculated enthalpy of reaction BaCl2:H2O
+#         Enthalpy of formation:        -1160.54 kJ/mol
         -analytic -1.9572e+2 -7.3938e-2 4.0553e+3 8.2842e+1 6.3336e+1
 #       -Range:  0-300
 
 BaCrO4
        BaCrO4 = Ba+2 + CrO4-2
         log_k -9.9322
-	-delta_H 25.9115 kJ/mol # Calculated enthalpy of reaction BaCrO4
-#	Enthalpy of formation:	-345.293 kcal/mol
+          -delta_H 25.9115 kJ/mol # Calculated enthalpy of reaction BaCrO4
+#         Enthalpy of formation:        -345.293 kcal/mol
         -analytic 2.3142e+1 -1.6617e-2 -3.6883e+3 -6.3687e+0 -6.264e+1
 #       -Range:  0-200
 
 BaHPO4
        BaHPO4 = Ba+2 + HPO4-2
         log_k -7.4
-	-delta_H 0 # Not possible to calculate enthalpy of reaction BaHPO4
-#	Enthalpy of formation:	0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction BaHPO4
+#         Enthalpy of formation:        0 kcal/mol
 
 BaI2
        BaI2 = Ba+2 + 2 I-
         log_k 11.0759
-	-delta_H -46.0408 kJ/mol # Calculated enthalpy of reaction BaI2
-#	Enthalpy of formation:	-605.408 kJ/mol
+          -delta_H -46.0408 kJ/mol # Calculated enthalpy of reaction BaI2
+#         Enthalpy of formation:        -605.408 kJ/mol
         -analytic -1.7511e+2 -7.2206e-2 5.8696e+3 7.5974e+1 9.1641e+1
 #       -Range:  0-300
 
 BaMnO4
        BaMnO4 = Ba+2 + MnO4-2
         log_k -10.09
-	-delta_H 0 # Not possible to calculate enthalpy of reaction BaMnO4
-#	Enthalpy of formation:	0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction BaMnO4
+#         Enthalpy of formation:        0 kcal/mol
 
 BaO
        BaO + 2 H+ = Ba+2 + H2O
         log_k 47.8036
-	-delta_H -270.184 kJ/mol # Calculated enthalpy of reaction BaO
-#	Enthalpy of formation:	-553.298 kJ/mol
+          -delta_H -270.184 kJ/mol # Calculated enthalpy of reaction BaO
+#         Enthalpy of formation:        -553.298 kJ/mol
         -analytic -7.3273e+1 -1.7149e-2 1.6811e+4 2.856e+1 -7.751e+4
 #       -Range:  0-300
 
 BaS
        BaS + H+ = Ba+2 + HS-
         log_k 16.2606
-	-delta_H -92.9004 kJ/mol # Calculated enthalpy of reaction BaS
-#	Enthalpy of formation:	-460.852 kJ/mol
+          -delta_H -92.9004 kJ/mol # Calculated enthalpy of reaction BaS
+#         Enthalpy of formation:        -460.852 kJ/mol
         -analytic -1.1819e+2 -4.342e-2 7.4296e+3 4.9489e+1 1.1597e+2
 #       -Range:  0-300
 
 BaSeO3
        BaSeO3 = Ba+2 + SeO3-2
         log_k -6.5615
-	-delta_H -5.5658 kJ/mol # Calculated enthalpy of reaction BaSeO3
-#	Enthalpy of formation:	-1041.27 kJ/mol
+          -delta_H -5.5658 kJ/mol # Calculated enthalpy of reaction BaSeO3
+#         Enthalpy of formation:        -1041.27 kJ/mol
         -analytic 2.9742e+1 -1.7073e-2 -2.4532e+3 -9.2936e+0 -4.1669e+1
 #       -Range:  0-200
 
 BaSeO4
        BaSeO4 = Ba+2 + SeO4-2
         log_k -7.4468
-	-delta_H 8.9782 kJ/mol # Calculated enthalpy of reaction BaSeO4
-#	Enthalpy of formation:	-1145.77 kJ/mol
+          -delta_H 8.9782 kJ/mol # Calculated enthalpy of reaction BaSeO4
+#         Enthalpy of formation:        -1145.77 kJ/mol
         -analytic 2.4274e+1 -1.6289e-2 -2.852e+3 -6.9949e+0 -4.8439e+1
 #       -Range:  0-200
 
 BaSiF6
        BaSiF6 + 2 H2O = Ba+2 + SiO2 + 4 H+ + 6 F-
         log_k -32.1771
-	-delta_H 95.2555 kJ/mol # Calculated enthalpy of reaction BaSiF6
-#	Enthalpy of formation:	-2951.01 kJ/mol
+          -delta_H 95.2555 kJ/mol # Calculated enthalpy of reaction BaSiF6
+#         Enthalpy of formation:        -2951.01 kJ/mol
         -analytic -6.4766e+0 -3.841e-2 0e+0 0e+0 -1.2701e+6
 #       -Range:  0-200
 
 BaU2O7
        BaU2O7 + 6 H+ = Ba+2 + 2 UO2+2 + 3 H2O
         log_k 21.9576
-	-delta_H -195.959 kJ/mol # Calculated enthalpy of reaction BaU2O7
-#	Enthalpy of formation:	-3237.2 kJ/mol
+          -delta_H -195.959 kJ/mol # Calculated enthalpy of reaction BaU2O7
+#         Enthalpy of formation:        -3237.2 kJ/mol
         -analytic -1.2254e+2 -1.0941e-2 1.4452e+4 4.0125e+1 2.4546e+2
 #       -Range:  0-200
 
 BaUO4
        BaUO4 + 4 H+ = Ba+2 + UO2+2 + 2 H2O
         log_k 18.2007
-	-delta_H -134.521 kJ/mol # Calculated enthalpy of reaction BaUO4
-#	Enthalpy of formation:	-1993.8 kJ/mol
+          -delta_H -134.521 kJ/mol # Calculated enthalpy of reaction BaUO4
+#         Enthalpy of formation:        -1993.8 kJ/mol
         -analytic -6.7113e+1 -1.634e-2 8.7592e+3 2.4571e+1 1.367e+2
 #       -Range:  0-300
 
 BaZrO3
        BaZrO3 + 4 H+ = Ba+2 + H2O + Zr(OH)2+2
         log_k -94.4716
-	-delta_H 505.159 kJ/mol # Calculated enthalpy of reaction BaZrO3
-#	Enthalpy of formation:	-578.27 kcal/mol
+          -delta_H 505.159 kJ/mol # Calculated enthalpy of reaction BaZrO3
+#         Enthalpy of formation:        -578.27 kcal/mol
         -analytic -5.3606e+1 -1.0096e-2 -2.4894e+4 1.8446e+1 -4.2271e+2
 #       -Range:  0-200
 
 Baddeleyite
         ZrO2 + 2 H+ = Zr(OH)2+2
         log_k -7.9405
-	-delta_H 9.72007 kJ/mol # Calculated enthalpy of reaction Baddeleyite
-#	Enthalpy of formation:	-1100.56 kJ/mol
+          -delta_H 9.72007 kJ/mol # Calculated enthalpy of reaction Baddeleyite
+#         Enthalpy of formation:        -1100.56 kJ/mol
         -analytic -2.5188e-1 -4.6374e-3 -1.0635e+3 -1.1055e+0 -1.6595e+1
 #       -Range:  0-300
 
 Barite
         BaSO4 = Ba+2 + SO4-2
         log_k -9.9711
-	-delta_H 25.9408 kJ/mol # Calculated enthalpy of reaction Barite
-#	Enthalpy of formation:	-352.1 kcal/mol
+          -delta_H 25.9408 kJ/mol # Calculated enthalpy of reaction Barite
+#         Enthalpy of formation:        -352.1 kcal/mol
         -analytic -1.8747e+2 -7.5521e-2 2.079e+3 7.7998e+1 3.2497e+1
 #       -Range:  0-300
 
 Barytocalcite
         BaCa(CO3)2 + 2 H+ = Ba+2 + Ca+2 + 2 HCO3-
         log_k 2.742
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Barytocalcite
-#	Enthalpy of formation:	0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Barytocalcite
+#         Enthalpy of formation:        0 kcal/mol
 
 Bassanite
         CaSO4:0.5H2O = 0.5 H2O + Ca+2 + SO4-2
         log_k -3.6615
-	-delta_H -18.711 kJ/mol # Calculated enthalpy of reaction Bassanite
-#	Enthalpy of formation:	-1576.89 kJ/mol
+          -delta_H -18.711 kJ/mol # Calculated enthalpy of reaction Bassanite
+#         Enthalpy of formation:        -1576.89 kJ/mol
         -analytic -2.201e+2 -8.023e-2 5.5092e+3 8.9651e+1 8.6031e+1
 #       -Range:  0-300
 
 Bassetite
         Fe(UO2)2(PO4)2 + 2 H+ = Fe+2 + 2 HPO4-2 + 2 UO2+2
         log_k -17.724
-	-delta_H -114.841 kJ/mol # Calculated enthalpy of reaction Bassetite
-#	Enthalpy of formation:	-1099.33 kcal/mol
+          -delta_H -114.841 kJ/mol # Calculated enthalpy of reaction Bassetite
+#         Enthalpy of formation:        -1099.33 kcal/mol
         -analytic -5.7788e+1 -4.54e-2 4.0119e+3 1.6216e+1 6.8147e+1
 #       -Range:  0-200
 
 Be
        Be + 2 H+ + 0.5 O2 = Be+2 + H2O
         log_k 104.2077
-	-delta_H -662.608 kJ/mol # Calculated enthalpy of reaction Be
-#	Enthalpy of formation:	0 kJ/mol
+          -delta_H -662.608 kJ/mol # Calculated enthalpy of reaction Be
+#         Enthalpy of formation:        0 kJ/mol
         -analytic -9.396e+1 -2.4749e-2 3.6714e+4 3.3295e+1 5.7291e+2
 #       -Range:  0-300
 
 Be13U
        Be13U + 30 H+ + 7.5 O2 = U+4 + 13 Be+2 + 15 H2O
         log_k 1504.535
-	-delta_H -9601.04 kJ/mol # Calculated enthalpy of reaction Be13U
-#	Enthalpy of formation:	-163.6 kJ/mol
+          -delta_H -9601.04 kJ/mol # Calculated enthalpy of reaction Be13U
+#         Enthalpy of formation:        -163.6 kJ/mol
         -analytic -1.2388e+3 -3.2848e-1 5.2816e+5 4.3222e+2 8.2419e+3
 #       -Range:  0-300
 
 Beidellite-Ca
         Ca.165Al2.33Si3.67O10(OH)2 + 7.32 H+ = 0.165 Ca+2 + 2.33 Al+3 + 3.67 SiO2 + 4.66 H2O
         log_k 5.5914
-	-delta_H -162.403 kJ/mol # Calculated enthalpy of reaction Beidellite-Ca
-#	Enthalpy of formation:	-1370.66 kcal/mol
+          -delta_H -162.403 kJ/mol # Calculated enthalpy of reaction Beidellite-Ca
+#         Enthalpy of formation:        -1370.66 kcal/mol
         -analytic 2.3887e+1 4.4178e-3 1.5296e+4 -2.2343e+1 -1.4025e+6
 #       -Range:  0-300
 
 Beidellite-Cs
         Cs.33Si3.67Al2.33O10(OH)2 + 7.32 H+ = 0.33 Cs+ + 2.33 Al+3 + 3.67 SiO2 + 4.66 H2O
         log_k 5.1541
-	-delta_H -149.851 kJ/mol # Calculated enthalpy of reaction Beidellite-Cs
-#	Enthalpy of formation:	-1372.59 kcal/mol
+          -delta_H -149.851 kJ/mol # Calculated enthalpy of reaction Beidellite-Cs
+#         Enthalpy of formation:        -1372.59 kcal/mol
         -analytic 2.1244e+1 2.1705e-3 1.4504e+4 -2.025e+1 -1.3712e+6
 #       -Range:  0-300
 
 Beidellite-H
         H.33Al2.33Si3.67O10(OH)2 + 6.99 H+ = 2.33 Al+3 + 3.67 SiO2 + 4.66 H2O
         log_k 4.6335
-	-delta_H -154.65 kJ/mol # Calculated enthalpy of reaction Beidellite-H
-#	Enthalpy of formation:	-1351.1 kcal/mol
+          -delta_H -154.65 kJ/mol # Calculated enthalpy of reaction Beidellite-H
+#         Enthalpy of formation:        -1351.1 kcal/mol
         -analytic 5.407e+0 3.4064e-3 1.6284e+4 -1.6028e+1 -1.5014e+6
 #       -Range:  0-300
 
 Beidellite-K
         K.33Al2.33Si3.67O10(OH)2 + 7.32 H+ = 0.33 K+ + 2.33 Al+3 + 3.67 SiO2 + 4.66 H2O
         log_k 5.3088
-	-delta_H -150.834 kJ/mol # Calculated enthalpy of reaction Beidellite-K
-#	Enthalpy of formation:	-1371.9 kcal/mol
+          -delta_H -150.834 kJ/mol # Calculated enthalpy of reaction Beidellite-K
+#         Enthalpy of formation:        -1371.9 kcal/mol
         -analytic 1.0792e+1 3.4419e-3 1.576e+4 -1.7333e+1 -1.4779e+6
 #       -Range:  0-300
 
 Beidellite-Mg
         Mg.165Al2.33Si3.67O10(OH)2 + 7.32 H+ = 0.165 Mg+2 + 2.33 Al+3 + 3.67 SiO2 + 4.66 H2O
         log_k 5.5537
-	-delta_H -165.455 kJ/mol # Calculated enthalpy of reaction Beidellite-Mg
-#	Enthalpy of formation:	-1366.89 kcal/mol
+          -delta_H -165.455 kJ/mol # Calculated enthalpy of reaction Beidellite-Mg
+#         Enthalpy of formation:        -1366.89 kcal/mol
         -analytic 1.3375e+1 3.042e-3 1.5947e+4 -1.8728e+1 -1.4242e+6
 #       -Range:  0-300
 
 Beidellite-Na
         Na.33Al2.33Si3.67O10(OH)2 + 7.32 H+ = 0.33 Na+ + 2.33 Al+3 + 3.67 SiO2 + 4.66 H2O
         log_k 5.6473
-	-delta_H -155.846 kJ/mol # Calculated enthalpy of reaction Beidellite-Na
-#	Enthalpy of formation:	-1369.76 kcal/mol
+          -delta_H -155.846 kJ/mol # Calculated enthalpy of reaction Beidellite-Na
+#         Enthalpy of formation:        -1369.76 kcal/mol
         -analytic 1.1504e+1 3.9871e-3 1.5818e+4 -1.7762e+1 -1.4485e+6
 #       -Range:  0-300
 
 Berlinite
         AlPO4 + H+ = Al+3 + HPO4-2
         log_k -7.2087
-	-delta_H -96.6313 kJ/mol # Calculated enthalpy of reaction Berlinite
-#	Enthalpy of formation:	-1733.85 kJ/mol
+          -delta_H -96.6313 kJ/mol # Calculated enthalpy of reaction Berlinite
+#         Enthalpy of formation:        -1733.85 kJ/mol
         -analytic -2.8134e+2 -9.9933e-2 1.0308e+4 1.0883e+2 1.6094e+2
 #       -Range:  0-300
 
 Berndtite
         SnS2 = S2-2 + Sn+2
         log_k -34.5393
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Berndtite
-#	Enthalpy of formation:	-36.7 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Berndtite
+#         Enthalpy of formation:        -36.7 kcal/mol
         -analytic -2.0311e+2 -7.6462e-2 -4.9879e+3 8.4082e+1 -7.7772e+1
 #       -Range:  0-300
 
 Bieberite
         CoSO4:7H2O = Co+2 + SO4-2 + 7 H2O
         log_k -2.5051
-	-delta_H 11.3885 kJ/mol # Calculated enthalpy of reaction Bieberite
-#	Enthalpy of formation:	-2980.02 kJ/mol
+          -delta_H 11.3885 kJ/mol # Calculated enthalpy of reaction Bieberite
+#         Enthalpy of formation:        -2980.02 kJ/mol
         -analytic -2.6405e+2 -7.2497e-2 6.6673e+3 1.0538e+2 1.0411e+2
 #       -Range:  0-300
 
 Birnessite
         Mn8O14:5H2O + 4 H+ = 3 MnO4-2 + 5 Mn+2 + 7 H2O
         log_k -85.5463
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Birnessite
-#	Enthalpy of formation:	0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Birnessite
+#         Enthalpy of formation:        0 kcal/mol
 
 Bischofite
         MgCl2:6H2O = Mg+2 + 2 Cl- + 6 H2O
         log_k 4.3923
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Bischofite
-#	Enthalpy of formation:	0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Bischofite
+#         Enthalpy of formation:        0 kcal/mol
 
 Bixbyite
         Mn2O3 + 6 H+ = 2 Mn+3 + 3 H2O
         log_k -0.9655
-	-delta_H -190.545 kJ/mol # Calculated enthalpy of reaction Bixbyite
-#	Enthalpy of formation:	-958.971 kJ/mol
+          -delta_H -190.545 kJ/mol # Calculated enthalpy of reaction Bixbyite
+#         Enthalpy of formation:        -958.971 kJ/mol
         -analytic -1.16e+2 -2.8056e-3 1.3418e+4 2.8639e+1 2.0941e+2
 #       -Range:  0-300
 
 Bloedite
         Na2Mg(SO4)2:4H2O = Mg+2 + 2 Na+ + 2 SO4-2 + 4 H2O
         log_k -2.4777
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Bloedite
-#	Enthalpy of formation:	0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Bloedite
+#         Enthalpy of formation:        0 kcal/mol
 
 Boehmite
         AlO2H + 3 H+ = Al+3 + 2 H2O
         log_k 7.5642
-	-delta_H -113.282 kJ/mol # Calculated enthalpy of reaction Boehmite
-#	Enthalpy of formation:	-238.24 kcal/mol
+          -delta_H -113.282 kJ/mol # Calculated enthalpy of reaction Boehmite
+#         Enthalpy of formation:        -238.24 kcal/mol
         -analytic -1.2196e+2 -3.1138e-2 8.8643e+3 4.4075e+1 1.3835e+2
 #       -Range:  0-300
 
 Boltwoodite
         K(H3O)(UO2)SiO4 + 3 H+ = K+ + SiO2 + UO2+2 + 3 H2O
         log_k 14.8857
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Boltwoodite
-#	Enthalpy of formation:	0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Boltwoodite
+#         Enthalpy of formation:        0 kcal/mol
 
 Boltwoodite-Na
         Na.7K.3(H3O)(UO2)SiO4:H2O + 3 H+ = 0.3 K+ + 0.7 Na+ + SiO2 + UO2+2 + 4 H2O
         log_k 14.5834
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Boltwoodite-Na
-#	Enthalpy of formation:	0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Boltwoodite-Na
+#         Enthalpy of formation:        0 kcal/mol
 
 Borax
         Na2(B4O5(OH)4):8H2O + 2 H+ = 2 Na+ + 4 B(OH)3 + 5 H2O
         log_k 12.0395
-	-delta_H 80.5145 kJ/mol # Calculated enthalpy of reaction Borax
-#	Enthalpy of formation:	-6288.44 kJ/mol
+          -delta_H 80.5145 kJ/mol # Calculated enthalpy of reaction Borax
+#         Enthalpy of formation:        -6288.44 kJ/mol
         -analytic 7.8374e+1 1.9328e-2 -5.3279e+3 -2.1914e+1 -8.316e+1
 #       -Range:  0-300
 
 Boric_acid
         B(OH)3 = B(OH)3
         log_k -0.1583
-	-delta_H 20.2651 kJ/mol # Calculated enthalpy of reaction Boric_acid
-#	Enthalpy of formation:	-1094.8 kJ/mol
+          -delta_H 20.2651 kJ/mol # Calculated enthalpy of reaction Boric_acid
+#         Enthalpy of formation:        -1094.8 kJ/mol
         -analytic 3.9122e+1 6.4058e-3 -2.2525e+3 -1.3592e+1 -3.516e+1
 #       -Range:  0-300
 
 Bornite
         Cu5FeS4 + 4 H+ = Cu+2 + Fe+2 + 4 Cu+ + 4 HS-
         log_k -102.4369
-	-delta_H 530.113 kJ/mol # Calculated enthalpy of reaction Bornite
-#	Enthalpy of formation:	-79.922 kcal/mol
+          -delta_H 530.113 kJ/mol # Calculated enthalpy of reaction Bornite
+#         Enthalpy of formation:        -79.922 kcal/mol
         -analytic -7.0495e+2 -2.0082e-1 -9.1376e+3 2.8004e+2 -1.4238e+2
 #       -Range:  0-300
 
 Brezinaite
         Cr3S4 + 4 H+ = Cr+2 + 2 Cr+3 + 4 HS-
         log_k 2.7883
-	-delta_H -216.731 kJ/mol # Calculated enthalpy of reaction Brezinaite
-#	Enthalpy of formation:	-111.9 kcal/mol
+          -delta_H -216.731 kJ/mol # Calculated enthalpy of reaction Brezinaite
+#         Enthalpy of formation:        -111.9 kcal/mol
         -analytic -7.0528e+1 -3.6568e-2 1.0598e+4 1.9665e+1 1.8e+2
 #       -Range:  0-200
 
 Brochantite
         Cu4(SO4)(OH)6 + 6 H+ = SO4-2 + 4 Cu+2 + 6 H2O
         log_k 15.4363
-	-delta_H -163.158 kJ/mol # Calculated enthalpy of reaction Brochantite
-#	Enthalpy of formation:	-2198.72 kJ/mol
+          -delta_H -163.158 kJ/mol # Calculated enthalpy of reaction Brochantite
+#         Enthalpy of formation:        -2198.72 kJ/mol
         -analytic -2.3609e+2 -3.9046e-2 1.597e+4 8.4701e+1 2.7127e+2
 #       -Range:  0-200
 
 Bromellite
         BeO + 2 H+ = Be+2 + H2O
         log_k 1.1309
-	-delta_H -59.2743 kJ/mol # Calculated enthalpy of reaction Bromellite
-#	Enthalpy of formation:	-609.4 kJ/mol
+          -delta_H -59.2743 kJ/mol # Calculated enthalpy of reaction Bromellite
+#         Enthalpy of formation:        -609.4 kJ/mol
         -analytic 1.479e+2 -4.6004e-1 -3.2577e+4 4.0273e+1 -5.0837e+2
 #       -Range:  0-300
 
 Brucite
         Mg(OH)2 + 2 H+ = Mg+2 + 2 H2O
         log_k 16.298
-	-delta_H -111.34 kJ/mol # Calculated enthalpy of reaction Brucite
-#	Enthalpy of formation:	-221.39 kcal/mol
+          -delta_H -111.34 kJ/mol # Calculated enthalpy of reaction Brucite
+#         Enthalpy of formation:        -221.39 kcal/mol
         -analytic -1.028e+2 -1.9759e-2 9.018e+3 3.8282e+1 1.4075e+2
 #       -Range:  0-300
 
 Brushite
         CaHPO4:2H2O = Ca+2 + HPO4-2 + 2 H2O
         log_k 6.55
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Brushite
-#	Enthalpy of formation:	0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Brushite
+#         Enthalpy of formation:        0 kcal/mol
 
 Bunsenite
         NiO + 2 H+ = H2O + Ni+2
         log_k 12.4719
-	-delta_H -100.069 kJ/mol # Calculated enthalpy of reaction Bunsenite
-#	Enthalpy of formation:	-57.3 kcal/mol
+          -delta_H -100.069 kJ/mol # Calculated enthalpy of reaction Bunsenite
+#         Enthalpy of formation:        -57.3 kcal/mol
         -analytic -8.1664e+1 -1.9796e-2 7.4064e+3 3.0385e+1 1.1559e+2
 #       -Range:  0-300
 
 Burkeite
         Na6CO3(SO4)2 + H+ = HCO3- + 2 SO4-2 + 6 Na+
         log_k 9.4866
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Burkeite
-#	Enthalpy of formation:	0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Burkeite
+#         Enthalpy of formation:        0 kcal/mol
 
 C
        C + H2O + O2 = H+ + HCO3-
         log_k 64.1735
-	-delta_H -391.961 kJ/mol # Calculated enthalpy of reaction C
-#	Enthalpy of formation:	0 kcal/mol
+          -delta_H -391.961 kJ/mol # Calculated enthalpy of reaction C
+#         Enthalpy of formation:        0 kcal/mol
         -analytic -3.5556e+1 -3.3691e-2 1.9774e+4 1.7548e+1 3.0856e+2
 #       -Range:  0-300
 
 Ca
        Ca + 2 H+ + 0.5 O2 = Ca+2 + H2O
         log_k 139.8465
-	-delta_H -822.855 kJ/mol # Calculated enthalpy of reaction Ca
-#	Enthalpy of formation:	0 kJ/mol
+          -delta_H -822.855 kJ/mol # Calculated enthalpy of reaction Ca
+#         Enthalpy of formation:        0 kJ/mol
         -analytic -1.1328e+2 -2.6554e-2 4.7638e+4 4.1989e+1 -2.3545e+5
 #       -Range:  0-300
 
 Ca-Al_Pyroxene
         CaAl2SiO6 + 8 H+ = Ca+2 + SiO2 + 2 Al+3 + 4 H2O
         log_k 35.9759
-	-delta_H -361.548 kJ/mol # Calculated enthalpy of reaction Ca-Al_Pyroxene
-#	Enthalpy of formation:	-783.793 kcal/mol
+          -delta_H -361.548 kJ/mol # Calculated enthalpy of reaction Ca-Al_Pyroxene
+#         Enthalpy of formation:        -783.793 kcal/mol
         -analytic -1.4664e+2 -5.0409e-2 2.1045e+4 5.1318e+1 3.2843e+2
 #       -Range:  0-300
 
 Ca2Al2O5:8H2O
        Ca2Al2O5:8H2O + 10 H+ = 2 Al+3 + 2 Ca+2 + 13 H2O
         log_k 59.5687
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Ca2Al2O5:8H2O
-#	Enthalpy of formation:	0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Ca2Al2O5:8H2O
+#         Enthalpy of formation:        0 kcal/mol
 
 Ca2Cl2(OH)2:H2O
        Ca2Cl2(OH)2:H2O + 2 H+ = 2 Ca+2 + 2 Cl- + 3 H2O
         log_k 26.2901
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Ca2Cl2(OH)2:H2O
-#	Enthalpy of formation:	0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Ca2Cl2(OH)2:H2O
+#         Enthalpy of formation:        0 kcal/mol
 
 Ca2V2O7
        Ca2V2O7 + H2O = 2 Ca+2 + 2 H+ + 2 VO4-3
         log_k -39.7129
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Ca2V2O7
-#	Enthalpy of formation:	-3083.46 kJ/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Ca2V2O7
+#         Enthalpy of formation:        -3083.46 kJ/mol
 
 Ca3(AsO4)2
        Ca3(AsO4)2 + 4 H+ = 2 H2AsO4- + 3 Ca+2
         log_k 17.816
-	-delta_H -149.956 kJ/mol # Calculated enthalpy of reaction Ca3(AsO4)2
-#	Enthalpy of formation:	-3298.41 kJ/mol
+          -delta_H -149.956 kJ/mol # Calculated enthalpy of reaction Ca3(AsO4)2
+#         Enthalpy of formation:        -3298.41 kJ/mol
         -analytic -1.4011e+2 -4.2945e-2 1.0981e+4 5.4107e+1 1.8652e+2
 #       -Range:  0-200
 
 Ca3Al2O6
        Ca3Al2O6 + 12 H+ = 2 Al+3 + 3 Ca+2 + 6 H2O
         log_k 113.046
-	-delta_H -833.336 kJ/mol # Calculated enthalpy of reaction Ca3Al2O6
-#	Enthalpy of formation:	-857.492 kcal/mol
+          -delta_H -833.336 kJ/mol # Calculated enthalpy of reaction Ca3Al2O6
+#         Enthalpy of formation:        -857.492 kcal/mol
         -analytic -2.7163e+2 -5.2897e-2 5.0815e+4 9.2946e+1 8.63e+2
 #       -Range:  0-200
 
 Ca3V2O8
        Ca3V2O8 = 2 VO4-3 + 3 Ca+2
         log_k -18.3234
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Ca3V2O8
-#	Enthalpy of formation:	-3778.1 kJ/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Ca3V2O8
+#         Enthalpy of formation:        -3778.1 kJ/mol
 
 Ca4Al2Fe2O10
        Ca4Al2Fe2O10 + 20 H+ = 2 Al+3 + 2 Fe+3 + 4 Ca+2 + 10 H2O
         log_k 140.505
-	-delta_H -1139.86 kJ/mol # Calculated enthalpy of reaction Ca4Al2Fe2O10
-#	Enthalpy of formation:	-1211 kcal/mol
+          -delta_H -1139.86 kJ/mol # Calculated enthalpy of reaction Ca4Al2Fe2O10
+#         Enthalpy of formation:        -1211 kcal/mol
         -analytic -4.1808e+2 -8.2787e-2 7.0288e+4 1.4043e+2 1.1937e+3
 #       -Range:  0-200
 
 Ca4Al2O7:13H2O
        Ca4Al2O7:13H2O + 14 H+ = 2 Al+3 + 4 Ca+2 + 20 H2O
         log_k 107.2537
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Ca4Al2O7:13H2O
-#	Enthalpy of formation:	0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Ca4Al2O7:13H2O
+#         Enthalpy of formation:        0 kcal/mol
 
 Ca4Al2O7:19H2O
        Ca4Al2O7:19H2O + 14 H+ = 2 Al+3 + 4 Ca+2 + 26 H2O
         log_k 103.6812
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Ca4Al2O7:19H2O
-#	Enthalpy of formation:	0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Ca4Al2O7:19H2O
+#         Enthalpy of formation:        0 kcal/mol
 
 Ca4Cl2(OH)6:13H2O
        Ca4Cl2(OH)6:13H2O + 6 H+ = 2 Cl- + 4 Ca+2 + 19 H2O
         log_k 68.3283
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Ca4Cl2(OH)6:13H2O
-#	Enthalpy of formation:	0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Ca4Cl2(OH)6:13H2O
+#         Enthalpy of formation:        0 kcal/mol
 
 CaAl2O4
        CaAl2O4 + 8 H+ = Ca+2 + 2 Al+3 + 4 H2O
         log_k 46.9541
-	-delta_H -436.952 kJ/mol # Calculated enthalpy of reaction CaAl2O4
-#	Enthalpy of formation:	-555.996 kcal/mol
+          -delta_H -436.952 kJ/mol # Calculated enthalpy of reaction CaAl2O4
+#         Enthalpy of formation:        -555.996 kcal/mol
         -analytic -3.0378e+2 -7.9356e-2 3.0096e+4 1.1049e+2 4.6971e+2
 #       -Range:  0-300
 
 CaAl2O4:10H2O
        CaAl2O4:10H2O + 8 H+ = Ca+2 + 2 Al+3 + 14 H2O
         log_k 37.9946
-	-delta_H 0 # Not possible to calculate enthalpy of reaction CaAl2O4:10H2O
-#	Enthalpy of formation:	0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction CaAl2O4:10H2O
+#         Enthalpy of formation:        0 kcal/mol
 
 CaAl4O7
        CaAl4O7 + 14 H+ = Ca+2 + 4 Al+3 + 7 H2O
         log_k 68.6138
-	-delta_H -718.464 kJ/mol # Calculated enthalpy of reaction CaAl4O7
-#	Enthalpy of formation:	-951.026 kcal/mol
+          -delta_H -718.464 kJ/mol # Calculated enthalpy of reaction CaAl4O7
+#         Enthalpy of formation:        -951.026 kcal/mol
         -analytic -3.1044e+2 -6.7078e-2 4.4566e+4 1.0085e+2 7.5689e+2
 #       -Range:  0-200
 
 CaSO4:0.5H2O(beta)
        CaSO4:0.5H2O = 0.5 H2O + Ca+2 + SO4-2
         log_k -3.4934
-	-delta_H -20.804 kJ/mol # Calculated enthalpy of reaction CaSO4:0.5H2O(beta)
-#	Enthalpy of formation:	-1574.8 kJ/mol
+          -delta_H -20.804 kJ/mol # Calculated enthalpy of reaction CaSO4:0.5H2O(beta)
+#         Enthalpy of formation:        -1574.8 kJ/mol
         -analytic -2.3054e+2 -8.2832e-2 5.9132e+3 9.3705e+1 9.2338e+1
 #       -Range:  0-300
 
 CaSeO3:2H2O
        CaSeO3:2H2O = Ca+2 + SeO3-2 + 2 H2O
         log_k -4.6213
-	-delta_H -14.1963 kJ/mol # Calculated enthalpy of reaction CaSeO3:2H2O
-#	Enthalpy of formation:	-384.741 kcal/mol
+          -delta_H -14.1963 kJ/mol # Calculated enthalpy of reaction CaSeO3:2H2O
+#         Enthalpy of formation:        -384.741 kcal/mol
         -analytic -4.1771e+1 -2.0735e-2 9.787e+2 1.618e+1 1.6634e+1
 #       -Range:  0-200
 
 CaSeO4
        CaSeO4 = Ca+2 + SeO4-2
         log_k -3.09
-	-delta_H 0 # Not possible to calculate enthalpy of reaction CaSeO4
-#	Enthalpy of formation:	0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction CaSeO4
+#         Enthalpy of formation:        0 kcal/mol
 
 CaUO4
        CaUO4 + 4 H+ = Ca+2 + UO2+2 + 2 H2O
         log_k 15.942
-	-delta_H -131.46 kJ/mol # Calculated enthalpy of reaction CaUO4
-#	Enthalpy of formation:	-2002.3 kJ/mol
+          -delta_H -131.46 kJ/mol # Calculated enthalpy of reaction CaUO4
+#         Enthalpy of formation:        -2002.3 kJ/mol
         -analytic -8.7902e+1 -1.981e-2 9.2354e+3 3.1832e+1 1.4414e+2
 #       -Range:  0-300
 
 CaV2O6
        CaV2O6 + 2 H2O = Ca+2 + 2 VO4-3 + 4 H+
         log_k -51.3617
-	-delta_H 0 # Not possible to calculate enthalpy of reaction CaV2O6
-#	Enthalpy of formation:	-2329.34 kJ/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction CaV2O6
+#         Enthalpy of formation:        -2329.34 kJ/mol
 
 CaZrO3
        CaZrO3 + 4 H+ = Ca+2 + H2O + Zr(OH)2+2
         log_k -148.5015
-	-delta_H 801.282 kJ/mol # Calculated enthalpy of reaction CaZrO3
-#	Enthalpy of formation:	-650.345 kcal/mol
+          -delta_H 801.282 kJ/mol # Calculated enthalpy of reaction CaZrO3
+#         Enthalpy of formation:        -650.345 kcal/mol
         -analytic -7.7908e+1 -1.4388e-2 -3.9635e+4 2.6932e+1 -6.7303e+2
 #       -Range:  0-200
 
 Cadmoselite
         CdSe = Cd+2 + Se-2
         log_k -33.8428
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Cadmoselite
-#	Enthalpy of formation:	-34.6 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Cadmoselite
+#         Enthalpy of formation:        -34.6 kcal/mol
         -analytic -5.3432e+1 -1.3973e-2 -5.8989e+3 1.7591e+1 -9.2031e+1
 #       -Range:  0-300
 
 Calcite
         CaCO3 + H+ = Ca+2 + HCO3-
         log_k 1.8487
-	-delta_H -25.7149 kJ/mol # Calculated enthalpy of reaction Calcite
-#	Enthalpy of formation:	-288.552 kcal/mol
+          -delta_H -25.7149 kJ/mol # Calculated enthalpy of reaction Calcite
+#         Enthalpy of formation:        -288.552 kcal/mol
         -analytic -1.4978e+2 -4.837e-2 4.8974e+3 6.0458e+1 7.6464e+1
 #       -Range:  0-300
 
 Calomel
         Hg2Cl2 = Hg2+2 + 2 Cl-
         log_k -17.8241
-	-delta_H 98.0267 kJ/mol # Calculated enthalpy of reaction Calomel
-#	Enthalpy of formation:	-265.37 kJ/mol
+          -delta_H 98.0267 kJ/mol # Calculated enthalpy of reaction Calomel
+#         Enthalpy of formation:        -265.37 kJ/mol
         -analytic -4.8868e+1 -2.554e-2 -2.8439e+3 1.9475e+1 -4.8277e+1
 #       -Range:  0-200
 
 Carnallite
         KMgCl3:6H2O = K+ + Mg+2 + 3 Cl- + 6 H2O
         log_k 4.2721
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Carnallite
-#	Enthalpy of formation:	0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Carnallite
+#         Enthalpy of formation:        0 kcal/mol
 
 Carnotite
         K2(UO2)2(VO4)2 = 2 K+ + 2 UO2+2 + 2 VO4-3
         log_k -56.3811
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Carnotite
-#	Enthalpy of formation:	-1173.9 kJ/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Carnotite
+#         Enthalpy of formation:        -1173.9 kJ/mol
 
 Cassiterite
         SnO2 + 2 H+ = 0.5 O2 + H2O + Sn+2
         log_k -46.1203
-	-delta_H 280.048 kJ/mol # Calculated enthalpy of reaction Cassiterite
-#	Enthalpy of formation:	-138.8 kcal/mol
+          -delta_H 280.048 kJ/mol # Calculated enthalpy of reaction Cassiterite
+#         Enthalpy of formation:        -138.8 kcal/mol
         -analytic -8.9264e+1 -1.5743e-2 -1.1497e+4 3.4917e+1 -1.7937e+2
 #       -Range:  0-300
 
 Cattierite
         CoS2 = Co+2 + S2-2
         log_k -29.9067
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Cattierite
-#	Enthalpy of formation:	-36.589 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Cattierite
+#         Enthalpy of formation:        -36.589 kcal/mol
         -analytic -2.197e+2 -7.8585e-2 -1.9592e+3 8.8809e+1 -3.0507e+1
 #       -Range:  0-300
 
 Cd
        Cd + 2 H+ + 0.5 O2 = Cd+2 + H2O
         log_k 56.6062
-	-delta_H -355.669 kJ/mol # Calculated enthalpy of reaction Cd
-#	Enthalpy of formation:	0 kJ/mol
+          -delta_H -355.669 kJ/mol # Calculated enthalpy of reaction Cd
+#         Enthalpy of formation:        0 kJ/mol
         -analytic -7.2027e+1 -2.025e-2 2.0474e+4 2.6814e+1 -3.2348e+4
 #       -Range:  0-300
 
 Cd(BO2)2
        Cd(BO2)2 + 2 H+ + 2 H2O = Cd+2 + 2 B(OH)3
         log_k 9.8299
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Cd(BO2)2
-#	Enthalpy of formation:	0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Cd(BO2)2
+#         Enthalpy of formation:        0 kcal/mol
 
 Cd(IO3)2
        Cd(IO3)2 = Cd+2 + 2 IO3-
         log_k -7.5848
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Cd(IO3)2
-#	Enthalpy of formation:	0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Cd(IO3)2
+#         Enthalpy of formation:        0 kcal/mol
 
 Cd(OH)2
        Cd(OH)2 + 2 H+ = Cd+2 + 2 H2O
         log_k 13.7382
-	-delta_H -87.0244 kJ/mol # Calculated enthalpy of reaction Cd(OH)2
-#	Enthalpy of formation:	-560.55 kJ/mol
+          -delta_H -87.0244 kJ/mol # Calculated enthalpy of reaction Cd(OH)2
+#         Enthalpy of formation:        -560.55 kJ/mol
         -analytic -7.7001e+1 -6.9251e-3 7.4684e+3 2.738e+1 1.2685e+2
 #       -Range:  0-200
 
 Cd(OH)Cl
        Cd(OH)Cl + H+ = Cd+2 + Cl- + H2O
         log_k 3.5435
-	-delta_H -30.3888 kJ/mol # Calculated enthalpy of reaction Cd(OH)Cl
-#	Enthalpy of formation:	-498.427 kJ/mol
+          -delta_H -30.3888 kJ/mol # Calculated enthalpy of reaction Cd(OH)Cl
+#         Enthalpy of formation:        -498.427 kJ/mol
         -analytic -4.5477e+1 -1.5809e-2 2.5333e+3 1.8279e+1 4.3035e+1
 #       -Range:  0-200
 
 Cd3(AsO4)2
        Cd3(AsO4)2 + 4 H+ = 2 H2AsO4- + 3 Cd+2
         log_k 4.0625
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Cd3(AsO4)2
-#	Enthalpy of formation:	0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Cd3(AsO4)2
+#         Enthalpy of formation:        0 kcal/mol
 
 Cd3(PO4)2
        Cd3(PO4)2 + 2 H+ = 2 HPO4-2 + 3 Cd+2
         log_k -7.8943
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Cd3(PO4)2
-#	Enthalpy of formation:	0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Cd3(PO4)2
+#         Enthalpy of formation:        0 kcal/mol
 
 Cd3(SO4)(OH)4
        Cd3(SO4)(OH)4 + 4 H+ = SO4-2 + 3 Cd+2 + 4 H2O
         log_k 22.5735
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Cd3(SO4)(OH)4
-#	Enthalpy of formation:	0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Cd3(SO4)(OH)4
+#         Enthalpy of formation:        0 kcal/mol
 
 Cd3(SO4)2(OH)2
        Cd3(SO4)2(OH)2 + 2 H+ = 2 H2O + 2 SO4-2 + 3 Cd+2
         log_k 6.718
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Cd3(SO4)2(OH)2
-#	Enthalpy of formation:	0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Cd3(SO4)2(OH)2
+#         Enthalpy of formation:        0 kcal/mol
 
 CdBr2
        CdBr2 = Cd+2 + 2 Br-
         log_k -1.847
-	-delta_H -2.67548 kJ/mol # Calculated enthalpy of reaction CdBr2
-#	Enthalpy of formation:	-316.229 kJ/mol
+          -delta_H -2.67548 kJ/mol # Calculated enthalpy of reaction CdBr2
+#         Enthalpy of formation:        -316.229 kJ/mol
         -analytic 1.3056e+0 -2.0628e-2 -1.3318e+3 3.0126e+0 -2.2616e+1
 #       -Range:  0-200
 
 CdBr2:4H2O
        CdBr2:4H2O = Cd+2 + 2 Br- + 4 H2O
         log_k -2.3378
-	-delta_H 30.2812 kJ/mol # Calculated enthalpy of reaction CdBr2:4H2O
-#	Enthalpy of formation:	-1492.54 kJ/mol
+          -delta_H 30.2812 kJ/mol # Calculated enthalpy of reaction CdBr2:4H2O
+#         Enthalpy of formation:        -1492.54 kJ/mol
         -analytic -1.0038e+2 -2.1045e-2 1.6896e+3 3.9864e+1 2.8726e+1
 #       -Range:  0-200
 
 CdCl2
        CdCl2 = Cd+2 + 2 Cl-
         log_k -0.6474
-	-delta_H -18.5391 kJ/mol # Calculated enthalpy of reaction CdCl2
-#	Enthalpy of formation:	-391.518 kJ/mol
+          -delta_H -18.5391 kJ/mol # Calculated enthalpy of reaction CdCl2
+#         Enthalpy of formation:        -391.518 kJ/mol
         -analytic -1.523e+1 -2.4574e-2 -8.1017e+1 8.9599e+0 -1.3702e+0
 #       -Range:  0-200
 
 CdCl2(NH3)2
        CdCl2(NH3)2 = Cd+2 + 2 Cl- + 2 NH3
         log_k -8.7864
-	-delta_H 63.534 kJ/mol # Calculated enthalpy of reaction CdCl2(NH3)2
-#	Enthalpy of formation:	-636.265 kJ/mol
+          -delta_H 63.534 kJ/mol # Calculated enthalpy of reaction CdCl2(NH3)2
+#         Enthalpy of formation:        -636.265 kJ/mol
         -analytic -5.5283e+1 -2.1791e-2 -2.115e+3 2.4279e+1 -3.5896e+1
 #       -Range:  0-200
 
 CdCl2(NH3)4
        CdCl2(NH3)4 = Cd+2 + 2 Cl- + 4 NH3
         log_k -6.8044
-	-delta_H 81.7931 kJ/mol # Calculated enthalpy of reaction CdCl2(NH3)4
-#	Enthalpy of formation:	-817.198 kJ/mol
+          -delta_H 81.7931 kJ/mol # Calculated enthalpy of reaction CdCl2(NH3)4
+#         Enthalpy of formation:        -817.198 kJ/mol
         -analytic -9.5682e+1 -1.8853e-2 -8.3875e+2 3.9322e+1 -1.421e+1
 #       -Range:  0-200
 
 CdCl2(NH3)6
        CdCl2(NH3)6 = Cd+2 + 2 Cl- + 6 NH3
         log_k -4.7524
-	-delta_H 97.2971 kJ/mol # Calculated enthalpy of reaction CdCl2(NH3)6
-#	Enthalpy of formation:	-995.376 kJ/mol
+          -delta_H 97.2971 kJ/mol # Calculated enthalpy of reaction CdCl2(NH3)6
+#         Enthalpy of formation:        -995.376 kJ/mol
         -analytic -1.3662e+2 -1.5941e-2 5.8572e+2 5.4415e+1 9.9937e+0
 #       -Range:  0-200
 
 CdCl2:H2O
        CdCl2:H2O = Cd+2 + H2O + 2 Cl-
         log_k -1.6747
-	-delta_H -7.44943 kJ/mol # Calculated enthalpy of reaction CdCl2:H2O
-#	Enthalpy of formation:	-688.446 kJ/mol
+          -delta_H -7.44943 kJ/mol # Calculated enthalpy of reaction CdCl2:H2O
+#         Enthalpy of formation:        -688.446 kJ/mol
         -analytic -4.1097e+1 -2.4685e-2 5.2687e+2 1.8188e+1 8.9615e+0
 #       -Range:  0-200
 
 CdCr2O4
        CdCr2O4 + 8 H+ = Cd+2 + 2 Cr+3 + 4 H2O
         log_k 14.9969
-	-delta_H -255.676 kJ/mol # Calculated enthalpy of reaction CdCr2O4
-#	Enthalpy of formation:	-344.3 kcal/mol
+          -delta_H -255.676 kJ/mol # Calculated enthalpy of reaction CdCr2O4
+#         Enthalpy of formation:        -344.3 kcal/mol
         -analytic -1.7446e+2 -9.1086e-3 1.9223e+4 5.1605e+1 3.265e+2
 #       -Range:  0-200
 
 CdF2
        CdF2 = Cd+2 + 2 F-
         log_k -1.1464
-	-delta_H -46.064 kJ/mol # Calculated enthalpy of reaction CdF2
-#	Enthalpy of formation:	-700.529 kJ/mol
+          -delta_H -46.064 kJ/mol # Calculated enthalpy of reaction CdF2
+#         Enthalpy of formation:        -700.529 kJ/mol
         -analytic -3.0654e+1 -2.479e-2 1.7893e+3 1.2482e+1 3.0395e+1
 #       -Range:  0-200
 
 CdI2
        CdI2 = Cd+2 + 2 I-
         log_k -3.4825
-	-delta_H 13.7164 kJ/mol # Calculated enthalpy of reaction CdI2
-#	Enthalpy of formation:	-203.419 kJ/mol
+          -delta_H 13.7164 kJ/mol # Calculated enthalpy of reaction CdI2
+#         Enthalpy of formation:        -203.419 kJ/mol
         -analytic -1.5446e+1 -2.4758e-2 -1.6422e+3 1.0041e+1 -2.7882e+1
 #       -Range:  0-200
 
 CdS
        CdS + H+ = Cd+2 + HS-
         log_k -15.9095
-	-delta_H 70.1448 kJ/mol # Calculated enthalpy of reaction CdS
-#	Enthalpy of formation:	-162.151 kJ/mol
+          -delta_H 70.1448 kJ/mol # Calculated enthalpy of reaction CdS
+#         Enthalpy of formation:        -162.151 kJ/mol
         -analytic -2.9492e+1 -1.5181e-2 -3.4695e+3 1.2019e+1 -5.8907e+1
 #       -Range:  0-200
 
 CdSO4
        CdSO4 = Cd+2 + SO4-2
         log_k -0.1061
-	-delta_H -52.1304 kJ/mol # Calculated enthalpy of reaction CdSO4
-#	Enthalpy of formation:	-933.369 kJ/mol
+          -delta_H -52.1304 kJ/mol # Calculated enthalpy of reaction CdSO4
+#         Enthalpy of formation:        -933.369 kJ/mol
         -analytic 7.7104e+0 -1.7161e-2 8.7067e+2 -2.2763e+0 1.4783e+1
 #       -Range:  0-200
 
 CdSO4:2.667H2O
        CdSO4:2.667H2O = Cd+2 + SO4-2 + 2.667 H2O
         log_k -1.8015
-	-delta_H -18.5302 kJ/mol # Calculated enthalpy of reaction CdSO4:2.667H2O
-#	Enthalpy of formation:	-1729.3 kJ/mol
+          -delta_H -18.5302 kJ/mol # Calculated enthalpy of reaction CdSO4:2.667H2O
+#         Enthalpy of formation:        -1729.3 kJ/mol
         -analytic -5.0331e+1 -1.4983e-2 2.0271e+3 1.8665e+1 3.444e+1
 #       -Range:  0-200
 
 CdSO4:H2O
        CdSO4:H2O = Cd+2 + H2O + SO4-2
         log_k -1.6529
-	-delta_H -31.6537 kJ/mol # Calculated enthalpy of reaction CdSO4:H2O
-#	Enthalpy of formation:	-1239.68 kJ/mol
+          -delta_H -31.6537 kJ/mol # Calculated enthalpy of reaction CdSO4:H2O
+#         Enthalpy of formation:        -1239.68 kJ/mol
         -analytic -1.7142e+1 -1.7295e-2 9.9184e+2 6.9943e+0 1.6849e+1
 #       -Range:  0-200
 
 CdSeO3
        CdSeO3 = Cd+2 + SeO3-2
         log_k -8.8086
-	-delta_H -9.92156 kJ/mol # Calculated enthalpy of reaction CdSeO3
-#	Enthalpy of formation:	-575.169 kJ/mol
+          -delta_H -9.92156 kJ/mol # Calculated enthalpy of reaction CdSeO3
+#         Enthalpy of formation:        -575.169 kJ/mol
         -analytic 7.1762e+0 -1.8892e-2 -1.468e+3 -2.1984e+0 -2.4932e+1
 #       -Range:  0-200
 
 CdSeO4
        CdSeO4 = Cd+2 + SeO4-2
         log_k -2.2132
-	-delta_H -41.9836 kJ/mol # Calculated enthalpy of reaction CdSeO4
-#	Enthalpy of formation:	-633.063 kJ/mol
+          -delta_H -41.9836 kJ/mol # Calculated enthalpy of reaction CdSeO4
+#         Enthalpy of formation:        -633.063 kJ/mol
         -analytic -4.9901e+0 -1.9755e-2 7.3162e+2 2.5063e+0 1.2426e+1
 #       -Range:  0-200
 
 CdSiO3
        CdSiO3 + 2 H+ = Cd+2 + H2O + SiO2
         log_k 7.5136
-	-delta_H -50.3427 kJ/mol # Calculated enthalpy of reaction CdSiO3
-#	Enthalpy of formation:	-1189.09 kJ/mol
+          -delta_H -50.3427 kJ/mol # Calculated enthalpy of reaction CdSiO3
+#         Enthalpy of formation:        -1189.09 kJ/mol
         -analytic 2.6419e+2 6.2488e-2 -5.3518e+3 -1.0401e+2 -9.0973e+1
 #       -Range:  0-200
 
 Ce
        Ce + 3 H+ + 0.75 O2 = Ce+3 + 1.5 H2O
         log_k 182.9563
-	-delta_H -1120.06 kJ/mol # Calculated enthalpy of reaction Ce
-#	Enthalpy of formation:	0 kJ/mol
+          -delta_H -1120.06 kJ/mol # Calculated enthalpy of reaction Ce
+#         Enthalpy of formation:        0 kJ/mol
         -analytic -5.1017e+1 -2.6149e-2 5.8511e+4 1.8382e+1 9.1302e+2
 #       -Range:  0-300
 
 Ce(OH)3
        Ce(OH)3 + 3 H+ = Ce+3 + 3 H2O
         log_k 19.8852
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Ce(OH)3
-#	Enthalpy of formation:	0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Ce(OH)3
+#         Enthalpy of formation:        0 kcal/mol
 
 Ce(OH)3(am)
        Ce(OH)3 + 3 H+ = Ce+3 + 3 H2O
         log_k 21.1852
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Ce(OH)3(am)
-#	Enthalpy of formation:	0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Ce(OH)3(am)
+#         Enthalpy of formation:        0 kcal/mol
 
 Ce2(CO3)3:8H2O
        Ce2(CO3)3:8H2O + 3 H+ = 2 Ce+3 + 3 HCO3- + 8 H2O
         log_k -4.1136
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Ce2(CO3)3:8H2O
-#	Enthalpy of formation:	0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Ce2(CO3)3:8H2O
+#         Enthalpy of formation:        0 kcal/mol
 
 Ce2O3
        Ce2O3 + 6 H+ = 2 Ce+3 + 3 H2O
         log_k 62.3
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Ce2O3
-#	Enthalpy of formation:	0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Ce2O3
+#         Enthalpy of formation:        0 kcal/mol
 
 Ce3(PO4)4
        Ce3(PO4)4 + 4 H+ = 3 Ce+4 + 4 HPO4-2
         log_k -40.8127
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Ce3(PO4)4
-#	Enthalpy of formation:	0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Ce3(PO4)4
+#         Enthalpy of formation:        0 kcal/mol
 
 CeF3:.5H2O
        CeF3:.5H2O = 0.5 H2O + Ce+3 + 3 F-
         log_k -18.8
-	-delta_H 0 # Not possible to calculate enthalpy of reaction CeF3:.5H2O
-#	Enthalpy of formation:	0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction CeF3:.5H2O
+#         Enthalpy of formation:        0 kcal/mol
 
 CeO2
        CeO2 + 4 H+ = Ce+4 + 2 H2O
         log_k -8.16
-	-delta_H 0 # Not possible to calculate enthalpy of reaction CeO2
-#	Enthalpy of formation:	0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction CeO2
+#         Enthalpy of formation:        0 kcal/mol
 
 CePO4:10H2O
        CePO4:10H2O + H+ = Ce+3 + HPO4-2 + 10 H2O
         log_k -12.2782
-	-delta_H 0 # Not possible to calculate enthalpy of reaction CePO4:10H2O
-#	Enthalpy of formation:	0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction CePO4:10H2O
+#         Enthalpy of formation:        0 kcal/mol
 
 Celadonite
         KMgAlSi4O10(OH)2 + 6 H+ = Al+3 + K+ + Mg+2 + 4 H2O + 4 SiO2
         log_k 7.4575
-	-delta_H -74.3957 kJ/mol # Calculated enthalpy of reaction Celadonite
-#	Enthalpy of formation:	-1394.9 kcal/mol
+          -delta_H -74.3957 kJ/mol # Calculated enthalpy of reaction Celadonite
+#         Enthalpy of formation:        -1394.9 kcal/mol
         -analytic -3.3097e+1 1.7989e-2 1.8919e+4 -2.1219e+0 -2.0588e+6
 #       -Range:  0-300
 
 Celestite
         SrSO4 = SO4-2 + Sr+2
         log_k -5.6771
-	-delta_H -7.40568 kJ/mol # Calculated enthalpy of reaction Celestite
-#	Enthalpy of formation:	-347.3 kcal/mol
+          -delta_H -7.40568 kJ/mol # Calculated enthalpy of reaction Celestite
+#         Enthalpy of formation:        -347.3 kcal/mol
         -analytic -1.9063e+2 -7.4552e-2 3.905e+3 7.8416e+1 6.0991e+1
 #       -Range:  0-300
 
 Cerussite
         PbCO3 + H+ = HCO3- + Pb+2
         log_k -3.2091
-	-delta_H 13.8992 kJ/mol # Calculated enthalpy of reaction Cerussite
-#	Enthalpy of formation:	-168 kcal/mol
+          -delta_H 13.8992 kJ/mol # Calculated enthalpy of reaction Cerussite
+#         Enthalpy of formation:        -168 kcal/mol
         -analytic -1.2887e+2 -4.4372e-2 2.2336e+3 5.3091e+1 3.4891e+1
 #       -Range:  0-300
 
 Chalcanthite
         CuSO4:5H2O = Cu+2 + SO4-2 + 5 H2O
         log_k -2.6215
-	-delta_H 6.57556 kJ/mol # Calculated enthalpy of reaction Chalcanthite
-#	Enthalpy of formation:	-2279.68 kJ/mol
+          -delta_H 6.57556 kJ/mol # Calculated enthalpy of reaction Chalcanthite
+#         Enthalpy of formation:        -2279.68 kJ/mol
         -analytic -1.1262e+2 -1.5544e-2 3.6176e+3 4.142e+1 6.1471e+1
 #       -Range:  0-200
 
 Chalcedony
         SiO2 = SiO2
         log_k -3.7281
-	-delta_H 31.4093 kJ/mol # Calculated enthalpy of reaction Chalcedony
-#	Enthalpy of formation:	-217.282 kcal/mol
+          -delta_H 31.4093 kJ/mol # Calculated enthalpy of reaction Chalcedony
+#         Enthalpy of formation:        -217.282 kcal/mol
         -analytic -9.0068e+0 9.3241e-3 4.0535e+3 -1.083e+0 -7.5077e+5
 #       -Range:  0-300
 
 Chalcocite
         Cu2S + H+ = HS- + 2 Cu+
         log_k -34.7342
-	-delta_H 206.748 kJ/mol # Calculated enthalpy of reaction Chalcocite
-#	Enthalpy of formation:	-19 kcal/mol
+          -delta_H 206.748 kJ/mol # Calculated enthalpy of reaction Chalcocite
+#         Enthalpy of formation:        -19 kcal/mol
         -analytic -1.3703e+2 -4.0727e-2 -7.1694e+3 5.5963e+1 -1.1183e+2
 #       -Range:  0-300
 
 Chalcocyanite
         CuSO4 = Cu+2 + SO4-2
         log_k 2.9239
-	-delta_H -72.5128 kJ/mol # Calculated enthalpy of reaction Chalcocyanite
-#	Enthalpy of formation:	-771.4 kJ/mol
+          -delta_H -72.5128 kJ/mol # Calculated enthalpy of reaction Chalcocyanite
+#         Enthalpy of formation:        -771.4 kJ/mol
         -analytic 5.8173e+0 -1.6933e-2 2.0097e+3 -1.8583e+0 3.4126e+1
 #       -Range:  0-200
 
 Chalcopyrite
         CuFeS2 + 2 H+ = Cu+2 + Fe+2 + 2 HS-
         log_k -32.5638
-	-delta_H 127.206 kJ/mol # Calculated enthalpy of reaction Chalcopyrite
-#	Enthalpy of formation:	-44.453 kcal/mol
+          -delta_H 127.206 kJ/mol # Calculated enthalpy of reaction Chalcopyrite
+#         Enthalpy of formation:        -44.453 kcal/mol
         -analytic -3.1575e+2 -9.8947e-2 8.34e+2 1.2522e+2 1.3106e+1
 #       -Range:  0-300
 
 Chamosite-7A
         Fe2Al2SiO5(OH)4 + 10 H+ = SiO2 + 2 Al+3 + 2 Fe+2 + 7 H2O
         log_k 32.8416
-	-delta_H -364.213 kJ/mol # Calculated enthalpy of reaction Chamosite-7A
-#	Enthalpy of formation:	-902.407 kcal/mol
+          -delta_H -364.213 kJ/mol # Calculated enthalpy of reaction Chamosite-7A
+#         Enthalpy of formation:        -902.407 kcal/mol
         -analytic -2.5581e+2 -7.089e-2 2.4619e+4 9.1789e+1 3.8424e+2
 #       -Range:  0-300
 
 Chlorargyrite
         AgCl = Ag+ + Cl-
         log_k -9.7453
-	-delta_H 65.739 kJ/mol # Calculated enthalpy of reaction Chlorargyrite
-#	Enthalpy of formation:	-30.37 kcal/mol
+          -delta_H 65.739 kJ/mol # Calculated enthalpy of reaction Chlorargyrite
+#         Enthalpy of formation:        -30.37 kcal/mol
         -analytic -9.6834e+1 -3.4624e-2 -1.182e+3 4.0962e+1 -1.8415e+1
 #       -Range:  0-300
 
 Chloromagnesite
         MgCl2 = Mg+2 + 2 Cl-
         log_k 21.8604
-	-delta_H -158.802 kJ/mol # Calculated enthalpy of reaction Chloromagnesite
-#	Enthalpy of formation:	-641.317 kJ/mol
+          -delta_H -158.802 kJ/mol # Calculated enthalpy of reaction Chloromagnesite
+#         Enthalpy of formation:        -641.317 kJ/mol
         -analytic -2.364e+2 -8.2017e-2 1.348e+4 9.5963e+1 2.1042e+2
 #       -Range:  0-300
 
 Chromite
         FeCr2O4 + 8 H+ = Fe+2 + 2 Cr+3 + 4 H2O
         log_k 15.1685
-	-delta_H -267.755 kJ/mol # Calculated enthalpy of reaction Chromite
-#	Enthalpy of formation:	-1444.83 kJ/mol
+          -delta_H -267.755 kJ/mol # Calculated enthalpy of reaction Chromite
+#         Enthalpy of formation:        -1444.83 kJ/mol
         -analytic -1.906e+2 -2.5695e-2 1.9465e+4 5.9865e+1 3.0379e+2
 #       -Range:  0-300
 
 Chrysocolla
         CuSiH4O5 + 2 H+ = Cu+2 + SiO2 + 3 H2O
         log_k 6.2142
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Chrysocolla
-#	Enthalpy of formation:	0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Chrysocolla
+#         Enthalpy of formation:        0 kcal/mol
 
 Chrysotile
         Mg3Si2O5(OH)4 + 6 H+ = 2 SiO2 + 3 Mg+2 + 5 H2O
         log_k 31.1254
-	-delta_H -218.041 kJ/mol # Calculated enthalpy of reaction Chrysotile
-#	Enthalpy of formation:	-1043.12 kcal/mol
+          -delta_H -218.041 kJ/mol # Calculated enthalpy of reaction Chrysotile
+#         Enthalpy of formation:        -1043.12 kcal/mol
         -analytic -9.2462e+1 -1.1359e-2 1.8312e+4 2.9289e+1 -6.2342e+5
 #       -Range:  0-300
 
 Cinnabar
         HgS + H+ = HS- + Hg+2
         log_k -38.9666
-	-delta_H 207.401 kJ/mol # Calculated enthalpy of reaction Cinnabar
-#	Enthalpy of formation:	-12.75 kcal/mol
+          -delta_H 207.401 kJ/mol # Calculated enthalpy of reaction Cinnabar
+#         Enthalpy of formation:        -12.75 kcal/mol
         -analytic -1.5413e+2 -4.6846e-2 -6.9806e+3 6.1639e+1 -1.0888e+2
 #       -Range:  0-300
 
 Claudetite
         As2O3 + 3 H2O = 2 H+ + 2 H2AsO3-
         log_k -19.7647
-	-delta_H 82.3699 kJ/mol # Calculated enthalpy of reaction Claudetite
-#	Enthalpy of formation:	-654.444 kJ/mol
+          -delta_H 82.3699 kJ/mol # Calculated enthalpy of reaction Claudetite
+#         Enthalpy of formation:        -654.444 kJ/mol
         -analytic -1.4164e+2 -6.3704e-2 -2.1679e+3 5.9856e+1 -3.3787e+1
 #       -Range:  0-300
 
 Clausthalite
         PbSe = Pb+2 + Se-2
         log_k -36.2531
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Clausthalite
-#	Enthalpy of formation:	-102.9 kJ/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Clausthalite
+#         Enthalpy of formation:        -102.9 kJ/mol
         -analytic -2.6473e+1 -1.0666e-2 -8.554e+3 8.9226e+0 -1.3347e+2
 #       -Range:  0-300
 
 Clinochalcomenite
         CuSeO3:2H2O = Cu+2 + SeO3-2 + 2 H2O
         log_k -6.7873
-	-delta_H -31.6645 kJ/mol # Calculated enthalpy of reaction Clinochalcomenite
-#	Enthalpy of formation:	-235.066 kcal/mol
+          -delta_H -31.6645 kJ/mol # Calculated enthalpy of reaction Clinochalcomenite
+#         Enthalpy of formation:        -235.066 kcal/mol
         -analytic -4.6465e+1 -1.8071e-2 2.0307e+3 1.5455e+1 3.4499e+1
 #       -Range:  0-200
 
 Clinochlore-14A
         Mg5Al2Si3O10(OH)8 + 16 H+ = 2 Al+3 + 3 SiO2 + 5 Mg+2 + 12 H2O
         log_k 67.2391
-	-delta_H -612.379 kJ/mol # Calculated enthalpy of reaction Clinochlore-14A
-#	Enthalpy of formation:	-2116.96 kcal/mol
+          -delta_H -612.379 kJ/mol # Calculated enthalpy of reaction Clinochlore-14A
+#         Enthalpy of formation:        -2116.96 kcal/mol
         -analytic -2.0441e+2 -6.2268e-2 3.5388e+4 6.9239e+1 5.5225e+2
 #       -Range:  0-300
 
 Clinochlore-7A
         Mg5Al2Si3O10(OH)8 + 16 H+ = 2 Al+3 + 3 SiO2 + 5 Mg+2 + 12 H2O
         log_k 70.6124
-	-delta_H -628.14 kJ/mol # Calculated enthalpy of reaction Clinochlore-7A
-#	Enthalpy of formation:	-2113.2 kcal/mol
+          -delta_H -628.14 kJ/mol # Calculated enthalpy of reaction Clinochlore-7A
+#         Enthalpy of formation:        -2113.2 kcal/mol
         -analytic -2.1644e+2 -6.4187e-2 3.6548e+4 7.4123e+1 5.7037e+2
 #       -Range:  0-300
 
@@ -11326,54 +11326,54 @@ Clinoptilolite
 #        Na.954K.543Ca.761Mg.124Sr.036Ba.062Mn.002Al3.45F +13.8680 H+  =  + 0.0020 Mn++ + 0.0170 Fe+++ + 0.0360 Sr++ + 0.0620 Ba++ + 0.1240 Mg++ + 0.5430 K+ + 0.7610 Ca++ + 0.9540 Na+ + 3.4500 Al+++ + 14.5330 SiO2 17.8560 H2O
          Na.954K.543Ca.761Mg.124Sr.036Ba.062Mn.002Al3.45Fe.017Si14.533O46.922H21.844 + 13.868 H+ = 0.002 Mn+2 + 0.017 Fe+3 + 0.036 Sr+2 + 0.062 Ba+2 + 0.124 Mg+2 + 0.543 K+ + 0.761 Ca+2 + 0.954 Na+ + 3.45 Al+3 + 14.533 SiO2 + 17.856 H2O
         log_k -9.7861
-	-delta_H -20.8784 kJ/mol # Calculated enthalpy of reaction Clinoptilolite
-#	Enthalpy of formation:	-20587.8 kJ/mol
+          -delta_H -20.8784 kJ/mol # Calculated enthalpy of reaction Clinoptilolite
+#         Enthalpy of formation:        -20587.8 kJ/mol
         -analytic -1.3213e+0 6.496e-2 5.063e+4 -4.612e+1 -7.4699e+6
 #       -Range:  0-300
 
 Clinoptilolite-Ca
         Ca1.7335Al3.45Fe.017Si14.533O36:10.922H2O + 13.868 H+ = 0.017 Fe+3 + 1.7335 Ca+2 + 3.45 Al+3 + 14.533 SiO2 + 17.856 H2O
         log_k -7.0095
-	-delta_H -74.6745 kJ/mol # Calculated enthalpy of reaction Clinoptilolite-Ca
-#	Enthalpy of formation:	-4919.84 kcal/mol
+          -delta_H -74.6745 kJ/mol # Calculated enthalpy of reaction Clinoptilolite-Ca
+#         Enthalpy of formation:        -4919.84 kcal/mol
         -analytic -4.482e+1 5.3696e-2 5.4878e+4 -3.1459e+1 -7.5491e+6
 #       -Range:  0-300
 
 Clinoptilolite-Cs
         Cs3.467Al3.45Fe.017Si14.533O36:10.922H2O + 13.868 H+ = 0.017 Fe+3 + 3.45 Al+3 + 3.467 Cs+ + 14.533 SiO2 + 17.856 H2O
         log_k -13.0578
-	-delta_H 96.9005 kJ/mol # Calculated enthalpy of reaction Clinoptilolite-Cs
-#	Enthalpy of formation:	-4949.65 kcal/mol
+          -delta_H 96.9005 kJ/mol # Calculated enthalpy of reaction Clinoptilolite-Cs
+#         Enthalpy of formation:        -4949.65 kcal/mol
         -analytic -8.4746e+0 7.1997e-2 4.9675e+4 -4.1406e+1 -8.0632e+6
 #       -Range:  0-300
 
 Clinoptilolite-K
         K3.467Al3.45Fe.017Si14.533O36:10.922H2O + 13.868 H+ = 0.017 Fe+3 + 3.45 Al+3 + 3.467 K+ + 14.533 SiO2 + 17.856 H2O
         log_k -10.9485
-	-delta_H 67.4862 kJ/mol # Calculated enthalpy of reaction Clinoptilolite-K
-#	Enthalpy of formation:	-4937.77 kcal/mol
+          -delta_H 67.4862 kJ/mol # Calculated enthalpy of reaction Clinoptilolite-K
+#         Enthalpy of formation:        -4937.77 kcal/mol
         -analytic 1.1697e+1 6.948e-2 4.7718e+4 -4.7442e+1 -7.6907e+6
 #       -Range:  0-300
 
 Clinoptilolite-NH4
         (NH4)3.467Al3.45Fe.017Si14.533O36:10.922H2O + 10.401 H+ = 0.017 Fe+3 + 3.45 Al+3 + 3.467 NH3 + 14.533 SiO2 + 17.856 H2O
         log_k -42.4791
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Clinoptilolite-NH4
-#	Enthalpy of formation:	0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Clinoptilolite-NH4
+#         Enthalpy of formation:        0 kcal/mol
 
 Clinoptilolite-Na
         Na3.467Al3.45Fe.017Si14.533O36:10.922H2O + 13.868 H+ = 0.017 Fe+3 + 3.45 Al+3 + 3.467 Na+ + 14.533 SiO2 + 17.856 H2O
         log_k -7.1363
-	-delta_H 2.32824 kJ/mol # Calculated enthalpy of reaction Clinoptilolite-Na
-#	Enthalpy of formation:	-4912.36 kcal/mol
+          -delta_H 2.32824 kJ/mol # Calculated enthalpy of reaction Clinoptilolite-Na
+#         Enthalpy of formation:        -4912.36 kcal/mol
         -analytic -3.4572e+1 6.8377e-2 5.1962e+4 -3.3426e+1 -7.5586e+6
 #       -Range:  0-300
 
 Clinoptilolite-Sr
         Sr1.7335Al3.45Fe.017Si14.533O36:10.922H2O + 13.868 H+ = 0.017 Fe+3 + 1.7335 Sr+2 + 3.45 Al+3 + 14.533 SiO2 + 17.856 H2O
         log_k -7.1491
-	-delta_H -66.2129 kJ/mol # Calculated enthalpy of reaction Clinoptilolite-Sr
-#	Enthalpy of formation:	-4925.1 kcal/mol
+          -delta_H -66.2129 kJ/mol # Calculated enthalpy of reaction Clinoptilolite-Sr
+#         Enthalpy of formation:        -4925.1 kcal/mol
         -analytic 3.2274e+1 6.705e-2 5.088e+4 -5.9597e+1 -7.3876e+6
 #       -Range:  0-300
 
@@ -11381,54 +11381,54 @@ Clinoptilolite-dehy
 #        Sr.036Mg.124Ca.761Mn.002Ba.062K.543Na.954Al3.45F +13.8680 H+  =  + 0.0020 Mn++ + 0.0170 Fe+++ + 0.0360 Sr++ + 0.0620 Ba++ + 0.1240 Mg++ + 0.5430 K+ + 0.7610 Ca++ + 0.9540 Na+ + 3.4500 Al+++ + 6.9340 H2O 14.5330 SiO2
         Sr.036Mg.124Ca.761Mn.002Ba.062K.543Na.954Al3.45Fe.017Si14.533O36 + 13.868 H+ = 0.002 Mn+2 + 0.017 Fe+3 + 0.036 Sr+2 + 0.062 Ba+2 + 0.124 Mg+2 + 0.543 K+ + 0.761 Ca+2 + 0.954 Na+ + 3.45 Al+3 + 6.934 H2O + 14.533 SiO2
         log_k 25.849
-	-delta_H -276.592 kJ/mol # Calculated enthalpy of reaction Clinoptilolite-dehy
-#	Enthalpy of formation:	-17210.2 kJ/mol
+          -delta_H -276.592 kJ/mol # Calculated enthalpy of reaction Clinoptilolite-dehy
+#         Enthalpy of formation:        -17210.2 kJ/mol
         -analytic -2.0505e+2 6.0155e-2 8.2682e+4 1.5333e+1 -9.1369e+6
 #       -Range:  0-300
 
 Clinoptilolite-dehy-Ca
         Ca1.7335Al3.45Fe.017Si14.533O36 + 13.868 H+ = 0.017 Fe+3 + 1.7335 Ca+2 + 3.45 Al+3 + 6.934 H2O + 14.533 SiO2
         log_k 28.6255
-	-delta_H -329.278 kJ/mol # Calculated enthalpy of reaction Clinoptilolite-dehy-Ca
-#	Enthalpy of formation:	-4112.83 kcal/mol
+          -delta_H -329.278 kJ/mol # Calculated enthalpy of reaction Clinoptilolite-dehy-Ca
+#         Enthalpy of formation:        -4112.83 kcal/mol
         -analytic -1.2948e+2 6.5698e-2 8.0229e+4 -1.2812e+1 -8.832e+6
 #       -Range:  0-300
 
 Clinoptilolite-dehy-Cs
         Cs3.467Al3.45Fe.017Si14.533O36 + 13.868 H+ = 0.017 Fe+3 + 3.45 Al+3 + 3.467 Cs+ + 6.934 H2O + 14.533 SiO2
         log_k 22.5771
-	-delta_H -164.837 kJ/mol # Calculated enthalpy of reaction Clinoptilolite-dehy-Cs
-#	Enthalpy of formation:	-4140.93 kcal/mol
+          -delta_H -164.837 kJ/mol # Calculated enthalpy of reaction Clinoptilolite-dehy-Cs
+#         Enthalpy of formation:        -4140.93 kcal/mol
         -analytic -1.2852e+2 7.9047e-2 7.7262e+4 -1.0422e+1 -9.4504e+6
 #       -Range:  0-300
 
 Clinoptilolite-dehy-K
         K3.467Al3.45Fe.017Si14.533O36 + 13.868 H+ = 0.017 Fe+3 + 3.45 Al+3 + 3.467 K+ + 6.934 H2O + 14.533 SiO2
         log_k 24.6865
-	-delta_H -191.289 kJ/mol # Calculated enthalpy of reaction Clinoptilolite-dehy-K
-#	Enthalpy of formation:	-4129.76 kcal/mol
+          -delta_H -191.289 kJ/mol # Calculated enthalpy of reaction Clinoptilolite-dehy-K
+#         Enthalpy of formation:        -4129.76 kcal/mol
         -analytic -1.2241e+2 7.4761e-2 7.6067e+4 -1.1315e+1 -9.1389e+6
 #       -Range:  0-300
 
 Clinoptilolite-dehy-NH4
         (NH4)3.467Al3.45Fe.017Si14.533O36 + 10.401 H+ = 0.017 Fe+3 + 3.45 Al+3 + 3.467 NH3 + 6.934 H2O + 14.533 SiO2
         log_k -6.8441
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Clinoptilolite-dehy-NH4
-#	Enthalpy of formation:	0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Clinoptilolite-dehy-NH4
+#         Enthalpy of formation:        0 kcal/mol
 
 Clinoptilolite-dehy-Na
         Na3.467Al3.45Fe.017Si14.533O36 + 13.868 H+ = 0.017 Fe+3 + 3.45 Al+3 + 3.467 Na+ + 6.934 H2O + 14.533 SiO2
         log_k 28.4987
-	-delta_H -253.798 kJ/mol # Calculated enthalpy of reaction Clinoptilolite-dehy-Na
-#	Enthalpy of formation:	-4104.98 kcal/mol
+          -delta_H -253.798 kJ/mol # Calculated enthalpy of reaction Clinoptilolite-dehy-Na
+#         Enthalpy of formation:        -4104.98 kcal/mol
         -analytic -1.4386e+2 7.6846e-2 7.8723e+4 -5.9741e+0 -8.9159e+6
 #       -Range:  0-300
 
 Clinoptilolite-dehy-Sr
         Sr1.7335Al3.45Fe.017Si14.533O36 + 13.868 H+ = 0.017 Fe+3 + 1.7335 Sr+2 + 3.45 Al+3 + 6.934 H2O + 14.533 SiO2
         log_k 28.4859
-	-delta_H -321.553 kJ/mol # Calculated enthalpy of reaction Clinoptilolite-dehy-Sr
-#	Enthalpy of formation:	-4117.92 kcal/mol
+          -delta_H -321.553 kJ/mol # Calculated enthalpy of reaction Clinoptilolite-dehy-Sr
+#         Enthalpy of formation:        -4117.92 kcal/mol
         -analytic -1.841e+2 6.0457e-2 8.3626e+4 6.4304e+0 -9.0962e+6
 #       -Range:  0-300
 
@@ -11436,8 +11436,8 @@ Clinoptilolite-hy-Ca
 #        Ca1.7335Al3.45Fe.017Si14.533036 +13.8680 H+  =  + 0.0170 Fe+++ + 1.7335 Ca++ + 3.4500 Al+++ + 14.5330 SiO2 + 18.5790 H2O
         Ca1.7335Al3.45Fe.017Si14.533O36:11.645H2O + 13.868 H+ = 0.017 Fe+3 + 1.7335 Ca+2 + 3.45 Al+3 + 14.533 SiO2 + 18.579 H2O
         log_k -7.0108
-	-delta_H -65.4496 kJ/mol # Calculated enthalpy of reaction Clinoptilolite-hy-Ca
-#	Enthalpy of formation:	-4971.44 kcal/mol
+          -delta_H -65.4496 kJ/mol # Calculated enthalpy of reaction Clinoptilolite-hy-Ca
+#         Enthalpy of formation:        -4971.44 kcal/mol
         -analytic 8.6833e+1 7.152e-2 4.6854e+4 -7.8023e+1 -7.09e+6
 #       -Range:  0-300
 
@@ -11445,8 +11445,8 @@ Clinoptilolite-hy-Cs
 #        Cs3.467Al3.45Fe.017Si14.533036 +13.8680 H+  =  + 0.0170 Fe+++ + 3.4500 Al+++ + 3.4670 Cs+ + 13.1640 H2O + 14.5330 SiO2
         Cs3.467Al3.45Fe.017Si14.533O36:6.23H2O + 13.868 H+ = 0.017 Fe+3 + 3.45 Al+3 + 3.467 Cs+ + 13.164 H2O + 14.533 SiO2
         log_k -13.0621
-	-delta_H 44.6397 kJ/mol # Calculated enthalpy of reaction Clinoptilolite-hy-Cs
-#	Enthalpy of formation:	-4616.61 kcal/mol
+          -delta_H 44.6397 kJ/mol # Calculated enthalpy of reaction Clinoptilolite-hy-Cs
+#         Enthalpy of formation:        -4616.61 kcal/mol
         -analytic -2.3362e+1 7.4922e-2 5.4544e+4 -4.1092e+1 -8.3387e+6
 #       -Range:  0-300
 
@@ -11454,8 +11454,8 @@ Clinoptilolite-hy-K
 #        K3.467Al3.45Fe.017Si14.533036 +13.8680 H+  =  + 0.0170 Fe+++ + 3.4500 Al+++ + 3.4670 K+ + 14.4330 H2O + 14.5330 SiO2
         K3.467Al3.45Fe.017Si14.533O36:7.499H2O + 13.868 H+ = 0.017 Fe+3 + 3.45 Al+3 + 3.467 K+ + 14.433 H2O + 14.533 SiO2
         log_k -10.9523
-	-delta_H 29.5879 kJ/mol # Calculated enthalpy of reaction Clinoptilolite-hy-K
-#	Enthalpy of formation:	-4694.86 kcal/mol
+          -delta_H 29.5879 kJ/mol # Calculated enthalpy of reaction Clinoptilolite-hy-K
+#         Enthalpy of formation:        -4694.86 kcal/mol
         -analytic 1.6223e+1 7.3919e-2 5.0447e+4 -5.279e+1 -7.8484e+6
 #       -Range:  0-300
 
@@ -11463,8 +11463,8 @@ Clinoptilolite-hy-Na
 #        Na3.467Al3.45Fe.017Si14.533036 +13.8680 H+  =  + 0.0170 Fe+++ + 3.4500 Al+++ + 3.4670 Na+ + 14.5330 SiO2 + 17.8110 H2O
         Na3.467Al3.45Fe.017Si14.533O36:10.877H2O + 13.868 H+ = 0.017 Fe+3 + 3.45 Al+3 + 3.467 Na+ + 14.533 SiO2 + 17.811 H2O
         log_k -7.1384
-	-delta_H 1.88166 kJ/mol # Calculated enthalpy of reaction Clinoptilolite-hy-Na
-#	Enthalpy of formation:	-4909.18 kcal/mol
+          -delta_H 1.88166 kJ/mol # Calculated enthalpy of reaction Clinoptilolite-hy-Na
+#         Enthalpy of formation:        -4909.18 kcal/mol
         -analytic -8.4189e+0 7.2018e-2 5.0501e+4 -4.2851e+1 -7.4714e+6
 #       -Range:  0-300
 
@@ -11472,1248 +11472,1248 @@ Clinoptilolite-hy-Sr
 #        Sr1.7335Al3.45Fe.017Si14.533036 +13.8680 H+  =  + 0.0170 Fe+++ + 1.7335 Sr++ + 3.4500 Al+++ + 14.5330 SiO2 + 20.8270 H2O
         Sr1.7335Al3.45Fe.017Si14.533O36:13.893H2O + 13.868 H+ = 0.017 Fe+3 + 1.7335 Sr+2 + 3.45 Al+3 + 14.533 SiO2 + 20.827 H2O
         log_k -7.1498
-	-delta_H -31.6858 kJ/mol # Calculated enthalpy of reaction Clinoptilolite-hy-Sr
-#	Enthalpy of formation:	-5136.33 kcal/mol
+          -delta_H -31.6858 kJ/mol # Calculated enthalpy of reaction Clinoptilolite-hy-Sr
+#         Enthalpy of formation:        -5136.33 kcal/mol
         -analytic 1.0742e-1 5.9065e-2 4.9985e+4 -4.4648e+1 -7.3382e+6
 #       -Range:  0-300
 
 Clinozoisite
         Ca2Al3Si3O12(OH) + 13 H+ = 2 Ca+2 + 3 Al+3 + 3 SiO2 + 7 H2O
         log_k 43.2569
-	-delta_H -457.755 kJ/mol # Calculated enthalpy of reaction Clinozoisite
-#	Enthalpy of formation:	-1643.78 kcal/mol
+          -delta_H -457.755 kJ/mol # Calculated enthalpy of reaction Clinozoisite
+#         Enthalpy of formation:        -1643.78 kcal/mol
         -analytic -2.869e+1 -3.7056e-2 2.277e+4 3.788e+0 -2.5834e+5
 #       -Range:  0-300
 
 Co
        Co + 2 H+ + 0.5 O2 = Co+2 + H2O
         log_k 52.5307
-	-delta_H -337.929 kJ/mol # Calculated enthalpy of reaction Co
-#	Enthalpy of formation:	0 kJ/mol
+          -delta_H -337.929 kJ/mol # Calculated enthalpy of reaction Co
+#         Enthalpy of formation:        0 kJ/mol
         -analytic -6.2703e+1 -2.0172e-2 1.8888e+4 2.3391e+1 2.9474e+2
 #       -Range:  0-300
 
 Co(NO3)2
        Co(NO3)2 = Co+2 + 2 NO3-
         log_k 8
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Co(NO3)2
-#	Enthalpy of formation:	0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Co(NO3)2
+#         Enthalpy of formation:        0 kcal/mol
 
 Co(OH)2
        Co(OH)2 + 2 H+ = Co+2 + 2 H2O
         log_k 12.3
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Co(OH)2
-#	Enthalpy of formation:	0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Co(OH)2
+#         Enthalpy of formation:        0 kcal/mol
 
 Co2SiO4
        Co2SiO4 + 4 H+ = SiO2 + 2 Co+2 + 2 H2O
         log_k 6.6808
-	-delta_H -88.6924 kJ/mol # Calculated enthalpy of reaction Co2SiO4
-#	Enthalpy of formation:	-353.011 kcal/mol
+          -delta_H -88.6924 kJ/mol # Calculated enthalpy of reaction Co2SiO4
+#         Enthalpy of formation:        -353.011 kcal/mol
         -analytic -3.9978e+0 -3.7985e-3 5.1554e+3 -1.5033e+0 -1.61e+5
 #       -Range:  0-300
 
 Co3(AsO4)2
        Co3(AsO4)2 + 4 H+ = 2 H2AsO4- + 3 Co+2
         log_k 8.5318
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Co3(AsO4)2
-#	Enthalpy of formation:	0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Co3(AsO4)2
+#         Enthalpy of formation:        0 kcal/mol
 
 Co3(PO4)2
        Co3(PO4)2 + 2 H+ = 2 HPO4-2 + 3 Co+2
         log_k -10.0123
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Co3(PO4)2
-#	Enthalpy of formation:	0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Co3(PO4)2
+#         Enthalpy of formation:        0 kcal/mol
 
 CoCl2
        CoCl2 = Co+2 + 2 Cl-
         log_k 8.2641
-	-delta_H -79.5949 kJ/mol # Calculated enthalpy of reaction CoCl2
-#	Enthalpy of formation:	-312.722 kJ/mol
+          -delta_H -79.5949 kJ/mol # Calculated enthalpy of reaction CoCl2
+#         Enthalpy of formation:        -312.722 kJ/mol
         -analytic -2.2386e+2 -8.0936e-2 8.8631e+3 9.1528e+1 1.3837e+2
 #       -Range:  0-300
 
 CoCl2:2H2O
        CoCl2:2H2O = Co+2 + 2 Cl- + 2 H2O
         log_k 4.6661
-	-delta_H -40.7876 kJ/mol # Calculated enthalpy of reaction CoCl2:2H2O
-#	Enthalpy of formation:	-923.206 kJ/mol
+          -delta_H -40.7876 kJ/mol # Calculated enthalpy of reaction CoCl2:2H2O
+#         Enthalpy of formation:        -923.206 kJ/mol
         -analytic -5.6411e+1 -2.339e-2 3.0519e+3 2.3361e+1 5.1845e+1
 #       -Range:  0-200
 
 CoCl2:6H2O
        CoCl2:6H2O = Co+2 + 2 Cl- + 6 H2O
         log_k 2.6033
-	-delta_H 8.32709 kJ/mol # Calculated enthalpy of reaction CoCl2:6H2O
-#	Enthalpy of formation:	-2115.67 kJ/mol
+          -delta_H 8.32709 kJ/mol # Calculated enthalpy of reaction CoCl2:6H2O
+#         Enthalpy of formation:        -2115.67 kJ/mol
         -analytic -1.5066e+2 -2.2132e-2 5.0591e+3 5.7743e+1 8.5962e+1
 #       -Range:  0-200
 
 CoF2
        CoF2 = Co+2 + 2 F-
         log_k -5.1343
-	-delta_H -36.6708 kJ/mol # Calculated enthalpy of reaction CoF2
-#	Enthalpy of formation:	-692.182 kJ/mol
+          -delta_H -36.6708 kJ/mol # Calculated enthalpy of reaction CoF2
+#         Enthalpy of formation:        -692.182 kJ/mol
         -analytic -2.5667e+2 -8.4071e-2 7.6256e+3 1.0143e+2 1.1907e+2
 #       -Range:  0-300
 
 CoF3
        CoF3 = Co+3 + 3 F-
         log_k -4.9558
-	-delta_H -103.136 kJ/mol # Calculated enthalpy of reaction CoF3
-#	Enthalpy of formation:	-193.8 kcal/mol
+          -delta_H -103.136 kJ/mol # Calculated enthalpy of reaction CoF3
+#         Enthalpy of formation:        -193.8 kcal/mol
         -analytic -3.7854e+2 -1.2911e-1 1.3215e+4 1.4859e+2 2.0632e+2
 #       -Range:  0-300
 
 CoFe2O4
        CoFe2O4 + 8 H+ = Co+2 + 2 Fe+3 + 4 H2O
         log_k 0.8729
-	-delta_H -160.674 kJ/mol # Calculated enthalpy of reaction CoFe2O4
-#	Enthalpy of formation:	-272.466 kcal/mol
+          -delta_H -160.674 kJ/mol # Calculated enthalpy of reaction CoFe2O4
+#         Enthalpy of formation:        -272.466 kcal/mol
         -analytic -3.0149e+2 -7.9159e-2 1.5683e+4 1.1046e+2 2.448e+2
 #       -Range:  0-300
 
 CoHPO4
        CoHPO4 = Co+2 + HPO4-2
         log_k -6.7223
-	-delta_H 0 # Not possible to calculate enthalpy of reaction CoHPO4
-#	Enthalpy of formation:	0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction CoHPO4
+#         Enthalpy of formation:        0 kcal/mol
 
 CoO
        CoO + 2 H+ = Co+2 + H2O
         log_k 13.5553
-	-delta_H -106.05 kJ/mol # Calculated enthalpy of reaction CoO
-#	Enthalpy of formation:	-237.946 kJ/mol
+          -delta_H -106.05 kJ/mol # Calculated enthalpy of reaction CoO
+#         Enthalpy of formation:        -237.946 kJ/mol
         -analytic -8.4424e+1 -1.9457e-2 7.8616e+3 3.1281e+1 1.227e+2
 #       -Range:  0-300
 
 CoS
        CoS + H+ = Co+2 + HS-
         log_k -7.374
-	-delta_H 10.1755 kJ/mol # Calculated enthalpy of reaction CoS
-#	Enthalpy of formation:	-20.182 kcal/mol
+          -delta_H 10.1755 kJ/mol # Calculated enthalpy of reaction CoS
+#         Enthalpy of formation:        -20.182 kcal/mol
         -analytic -1.5128e+2 -4.8484e-2 2.9553e+3 5.9983e+1 4.6158e+1
 #       -Range:  0-300
 
 CoSO4
        CoSO4 = Co+2 + SO4-2
         log_k 2.8996
-	-delta_H -79.7952 kJ/mol # Calculated enthalpy of reaction CoSO4
-#	Enthalpy of formation:	-887.964 kJ/mol
+          -delta_H -79.7952 kJ/mol # Calculated enthalpy of reaction CoSO4
+#         Enthalpy of formation:        -887.964 kJ/mol
         -analytic -1.9907e+2 -7.789e-2 7.7193e+3 8.0525e+1 1.2051e+2
 #       -Range:  0-300
 
 CoSO4.3Co(OH)2
        CoSO4(Co(OH)2)3 + 6 H+ = SO4-2 + 4 Co+2 + 6 H2O
         log_k 33.2193
-	-delta_H -379.41 kJ/mol # Calculated enthalpy of reaction CoSO4.3Co(OH)2
-#	Enthalpy of formation:	-2477.85 kJ/mol
+          -delta_H -379.41 kJ/mol # Calculated enthalpy of reaction CoSO4.3Co(OH)2
+#         Enthalpy of formation:        -2477.85 kJ/mol
         -analytic -2.283e+2 -4.0197e-2 2.5937e+4 7.5367e+1 4.4053e+2
 #       -Range:  0-200
 
 CoSO4:6H2O
        CoSO4:6H2O = Co+2 + SO4-2 + 6 H2O
         log_k -2.3512
-	-delta_H 1.08483 kJ/mol # Calculated enthalpy of reaction CoSO4:6H2O
-#	Enthalpy of formation:	-2683.87 kJ/mol
+          -delta_H 1.08483 kJ/mol # Calculated enthalpy of reaction CoSO4:6H2O
+#         Enthalpy of formation:        -2683.87 kJ/mol
         -analytic -2.5469e+2 -7.3092e-2 6.6767e+3 1.0172e+2 1.0426e+2
 #       -Range:  0-300
 
 CoSO4:H2O
        CoSO4:H2O = Co+2 + H2O + SO4-2
         log_k -1.2111
-	-delta_H -52.6556 kJ/mol # Calculated enthalpy of reaction CoSO4:H2O
-#	Enthalpy of formation:	-287.032 kcal/mol
+          -delta_H -52.6556 kJ/mol # Calculated enthalpy of reaction CoSO4:H2O
+#         Enthalpy of formation:        -287.032 kcal/mol
         -analytic -1.057e+1 -1.6196e-2 1.718e+3 3.4e+0 2.9178e+1
 #       -Range:  0-200
 
 CoSeO3
        CoSeO3 = Co+2 + SeO3-2
         log_k -7.08
-	-delta_H 0 # Not possible to calculate enthalpy of reaction CoSeO3
-#	Enthalpy of formation:	0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction CoSeO3
+#         Enthalpy of formation:        0 kcal/mol
 
 CoWO4
        CoWO4 = Co+2 + WO4-2
         log_k -12.2779
-	-delta_H 13.6231 kJ/mol # Calculated enthalpy of reaction CoWO4
-#	Enthalpy of formation:	-274.256 kcal/mol
+          -delta_H 13.6231 kJ/mol # Calculated enthalpy of reaction CoWO4
+#         Enthalpy of formation:        -274.256 kcal/mol
         -analytic -3.7731e+1 -2.4719e-2 -1.0347e+3 1.4663e+1 -1.7558e+1
 #       -Range:  0-200
 
 Coesite
         SiO2 = SiO2
         log_k -3.1893
-	-delta_H 28.6144 kJ/mol # Calculated enthalpy of reaction Coesite
-#	Enthalpy of formation:	-216.614 kcal/mol
+          -delta_H 28.6144 kJ/mol # Calculated enthalpy of reaction Coesite
+#         Enthalpy of formation:        -216.614 kcal/mol
         -analytic -9.7312e+0 9.1773e-3 4.2143e+3 -7.8065e-1 -7.4905e+5
 #       -Range:  0-300
 
 Coffinite
         USiO4 + 4 H+ = SiO2 + U+4 + 2 H2O
         log_k -8.053
-	-delta_H -49.2493 kJ/mol # Calculated enthalpy of reaction Coffinite
-#	Enthalpy of formation:	-1991.33 kJ/mol
+          -delta_H -49.2493 kJ/mol # Calculated enthalpy of reaction Coffinite
+#         Enthalpy of formation:        -1991.33 kJ/mol
         -analytic 2.3126e+2 6.2389e-2 -4.6189e+3 -9.7976e+1 -7.8517e+1
 #       -Range:  0-200
 
 Colemanite
         Ca2B6O11:5H2O + 4 H+ + 2 H2O = 2 Ca+2 + 6 B(OH)3
         log_k 21.5148
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Colemanite
-#	Enthalpy of formation:	0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Colemanite
+#         Enthalpy of formation:        0 kcal/mol
 
 Cordierite_anhyd
         Mg2Al4Si5O18 + 16 H+ = 2 Mg+2 + 4 Al+3 + 5 SiO2 + 8 H2O
         log_k 52.3035
-	-delta_H -626.219 kJ/mol # Calculated enthalpy of reaction Cordierite_anhyd
-#	Enthalpy of formation:	-2183.2 kcal/mol
+          -delta_H -626.219 kJ/mol # Calculated enthalpy of reaction Cordierite_anhyd
+#         Enthalpy of formation:        -2183.2 kcal/mol
         -analytic 2.6562e+0 -2.3801e-2 3.5192e+4 -1.9911e+1 -1.0894e+6
 #       -Range:  0-300
 
 Cordierite_hydr
         Mg2Al4Si5O18:H2O + 16 H+ = 2 Mg+2 + 4 Al+3 + 5 SiO2 + 9 H2O
         log_k 49.8235
-	-delta_H -608.814 kJ/mol # Calculated enthalpy of reaction Cordierite_hydr
-#	Enthalpy of formation:	-2255.68 kcal/mol
+          -delta_H -608.814 kJ/mol # Calculated enthalpy of reaction Cordierite_hydr
+#         Enthalpy of formation:        -2255.68 kcal/mol
         -analytic -1.2985e+2 -4.1335e-2 4.1566e+4 2.7892e+1 -1.4819e+6
 #       -Range:  0-300
 
 Corkite
         PbFe3(PO4)(SO4)(OH)6 + 7 H+ = HPO4-2 + Pb+2 + SO4-2 + 3 Fe+3 + 6 H2O
         log_k -9.7951
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Corkite
-#	Enthalpy of formation:	0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Corkite
+#         Enthalpy of formation:        0 kcal/mol
 
 Corundum
         Al2O3 + 6 H+ = 2 Al+3 + 3 H2O
         log_k 18.3121
-	-delta_H -258.626 kJ/mol # Calculated enthalpy of reaction Corundum
-#	Enthalpy of formation:	-400.5 kcal/mol
+          -delta_H -258.626 kJ/mol # Calculated enthalpy of reaction Corundum
+#         Enthalpy of formation:        -400.5 kcal/mol
         -analytic -1.4278e+2 -7.8519e-2 1.3776e+4 5.5881e+1 2.1501e+2
 #       -Range:  0-300
 
 Cotunnite
         PbCl2 = Pb+2 + 2 Cl-
         log_k -4.8406
-	-delta_H 26.1441 kJ/mol # Calculated enthalpy of reaction Cotunnite
-#	Enthalpy of formation:	-359.383 kJ/mol
+          -delta_H 26.1441 kJ/mol # Calculated enthalpy of reaction Cotunnite
+#         Enthalpy of formation:        -359.383 kJ/mol
         -analytic 1.9624e+1 -1.9161e-2 -3.4686e+3 -2.8806e+0 -5.8909e+1
 #       -Range:  0-200
 
 Covellite
         CuS + H+ = Cu+2 + HS-
         log_k -22.831
-	-delta_H 101.88 kJ/mol # Calculated enthalpy of reaction Covellite
-#	Enthalpy of formation:	-12.5 kcal/mol
+          -delta_H 101.88 kJ/mol # Calculated enthalpy of reaction Covellite
+#         Enthalpy of formation:        -12.5 kcal/mol
         -analytic -1.6068e+2 -4.904e-2 -1.4234e+3 6.3536e+1 -2.2164e+1
 #       -Range:  0-300
 
 Cr
        Cr + 3 H+ + 0.75 O2 = Cr+3 + 1.5 H2O
         log_k 98.6784
-	-delta_H -658.145 kJ/mol # Calculated enthalpy of reaction Cr
-#	Enthalpy of formation:	0 kJ/mol
+          -delta_H -658.145 kJ/mol # Calculated enthalpy of reaction Cr
+#         Enthalpy of formation:        0 kJ/mol
         -analytic -2.2488e+1 -5.5886e-3 3.4288e+4 3.1585e+0 5.3503e+2
 #       -Range:  0-300
 
 CrCl3
        CrCl3 = Cr+3 + 3 Cl-
         log_k 17.9728
-	-delta_H -183.227 kJ/mol # Calculated enthalpy of reaction CrCl3
-#	Enthalpy of formation:	-556.5 kJ/mol
+          -delta_H -183.227 kJ/mol # Calculated enthalpy of reaction CrCl3
+#         Enthalpy of formation:        -556.5 kJ/mol
         -analytic -2.6348e+2 -9.5339e-2 1.4785e+4 1.0517e+2 2.3079e+2
 #       -Range:  0-300
 
 CrF3
        CrF3 = Cr+3 + 3 F-
         log_k -8.5713
-	-delta_H -85.5293 kJ/mol # Calculated enthalpy of reaction CrF3
-#	Enthalpy of formation:	-277.008 kcal/mol
+          -delta_H -85.5293 kJ/mol # Calculated enthalpy of reaction CrF3
+#         Enthalpy of formation:        -277.008 kcal/mol
         -analytic -3.2175e+2 -1.0279e-1 1.1394e+4 1.2348e+2 1.7789e+2
 #       -Range:  0-300
 
 CrF4
        CrF4 + 2 H2O = 0.5 Cr+2 + 0.5 CrO4-2 + 4 F- + 4 H+
         log_k -12.3132
-	-delta_H -35.2125 kJ/mol # Calculated enthalpy of reaction CrF4
-#	Enthalpy of formation:	-298 kcal/mol
+          -delta_H -35.2125 kJ/mol # Calculated enthalpy of reaction CrF4
+#         Enthalpy of formation:        -298 kcal/mol
         -analytic 4.3136e+1 -4.3783e-2 -3.6809e+3 -1.2153e+1 -6.2521e+1
 #       -Range:  0-200
 
 CrI3
        CrI3 = Cr+3 + 3 I-
         log_k 25.6112
-	-delta_H -204.179 kJ/mol # Calculated enthalpy of reaction CrI3
-#	Enthalpy of formation:	-49 kcal/mol
+          -delta_H -204.179 kJ/mol # Calculated enthalpy of reaction CrI3
+#         Enthalpy of formation:        -49 kcal/mol
         -analytic 4.9232e+0 -2.5164e-2 8.4026e+3 0e+0 0e+0
 #       -Range:  0-200
 
 CrO2
        CrO2 = 0.5 Cr+2 + 0.5 CrO4-2
         log_k -19.1332
-	-delta_H 85.9812 kJ/mol # Calculated enthalpy of reaction CrO2
-#	Enthalpy of formation:	-143 kcal/mol
+          -delta_H 85.9812 kJ/mol # Calculated enthalpy of reaction CrO2
+#         Enthalpy of formation:        -143 kcal/mol
         -analytic 2.7763e+0 -7.7698e-3 -5.2893e+3 -7.497e-1 -8.9821e+1
 #       -Range:  0-200
 
 CrO3
        CrO3 + H2O = CrO4-2 + 2 H+
         log_k -3.5221
-	-delta_H -5.78647 kJ/mol # Calculated enthalpy of reaction CrO3
-#	Enthalpy of formation:	-140.9 kcal/mol
+          -delta_H -5.78647 kJ/mol # Calculated enthalpy of reaction CrO3
+#         Enthalpy of formation:        -140.9 kcal/mol
         -analytic -1.3262e+2 -6.1411e-2 2.2083e+3 5.6564e+1 3.4497e+1
 #       -Range:  0-300
 
 CrS
        CrS + H+ = Cr+2 + HS-
         log_k -0.6304
-	-delta_H -26.15 kJ/mol # Calculated enthalpy of reaction CrS
-#	Enthalpy of formation:	-31.9 kcal/mol
+          -delta_H -26.15 kJ/mol # Calculated enthalpy of reaction CrS
+#         Enthalpy of formation:        -31.9 kcal/mol
         -analytic -1.1134e+2 -3.5954e-2 3.8744e+3 4.3815e+1 6.049e+1
 #       -Range:  0-300
 
 Cristobalite(alpha)
         SiO2 = SiO2
         log_k -3.4488
-	-delta_H 29.2043 kJ/mol # Calculated enthalpy of reaction Cristobalite(alpha)
-#	Enthalpy of formation:	-216.755 kcal/mol
+          -delta_H 29.2043 kJ/mol # Calculated enthalpy of reaction Cristobalite(alpha)
+#         Enthalpy of formation:        -216.755 kcal/mol
         -analytic -1.1936e+1 9.052e-3 4.3701e+3 -1.1464e-1 -7.6568e+5
 #       -Range:  0-300
 
 Cristobalite(beta)
         SiO2 = SiO2
         log_k -3.0053
-	-delta_H 24.6856 kJ/mol # Calculated enthalpy of reaction Cristobalite(beta)
-#	Enthalpy of formation:	-215.675 kcal/mol
+          -delta_H 24.6856 kJ/mol # Calculated enthalpy of reaction Cristobalite(beta)
+#         Enthalpy of formation:        -215.675 kcal/mol
         -analytic -4.7414e+0 9.7567e-3 3.8831e+3 -2.583e+0 -6.9636e+5
 #       -Range:  0-300
 
 Crocoite
         PbCrO4 = CrO4-2 + Pb+2
         log_k -12.7177
-	-delta_H 48.6181 kJ/mol # Calculated enthalpy of reaction Crocoite
-#	Enthalpy of formation:	-222 kcal/mol
+          -delta_H 48.6181 kJ/mol # Calculated enthalpy of reaction Crocoite
+#         Enthalpy of formation:        -222 kcal/mol
         -analytic 3.0842e+1 -1.443e-2 -5.0292e+3 -9.0525e+0 -8.5414e+1
 #       -Range:  0-200
 
 Cronstedtite-7A
         Fe2Fe2SiO5(OH)4 + 10 H+ = SiO2 + 2 Fe+2 + 2 Fe+3 + 7 H2O
         log_k 16.2603
-	-delta_H -244.266 kJ/mol # Calculated enthalpy of reaction Cronstedtite-7A
-#	Enthalpy of formation:	-697.413 kcal/mol
+          -delta_H -244.266 kJ/mol # Calculated enthalpy of reaction Cronstedtite-7A
+#         Enthalpy of formation:        -697.413 kcal/mol
         -analytic -2.3783e+2 -7.1026e-2 1.7752e+4 8.7147e+1 2.7707e+2
 #       -Range:  0-300
 
 Cs
        Cs + H+ + 0.25 O2 = 0.5 H2O + Cs+
         log_k 72.5987
-	-delta_H -397.913 kJ/mol # Calculated enthalpy of reaction Cs
-#	Enthalpy of formation:	0 kJ/mol
+          -delta_H -397.913 kJ/mol # Calculated enthalpy of reaction Cs
+#         Enthalpy of formation:        0 kJ/mol
         -analytic -1.2875e+1 -7.3845e-3 2.1019e+4 6.9347e+0 3.2799e+2
 #       -Range:  0-300
 
 Cs2NaAmCl6
        Cs2NaAmCl6 = Am+3 + Na+ + 2 Cs+ + 6 Cl-
         log_k 11.7089
-	-delta_H -59.7323 kJ/mol # Calculated enthalpy of reaction Cs2NaAmCl6
-#	Enthalpy of formation:	-2315.8 kJ/mol
+          -delta_H -59.7323 kJ/mol # Calculated enthalpy of reaction Cs2NaAmCl6
+#         Enthalpy of formation:        -2315.8 kJ/mol
         -analytic 5.1683e+1 -5.034e-2 -2.3205e+3 -6.9536e+0 -3.9422e+1
 #       -Range:  0-200
 
 Cs2U2O7
        Cs2U2O7 + 6 H+ = 2 Cs+ + 2 UO2+2 + 3 H2O
         log_k 31.0263
-	-delta_H -191.57 kJ/mol # Calculated enthalpy of reaction Cs2U2O7
-#	Enthalpy of formation:	-3220 kJ/mol
+          -delta_H -191.57 kJ/mol # Calculated enthalpy of reaction Cs2U2O7
+#         Enthalpy of formation:        -3220 kJ/mol
         -analytic -5.1436e+1 -7.4096e-3 1.2524e+4 1.7827e+1 -1.2899e+5
 #       -Range:  0-300
 
 Cs2U4O12
        Cs2U4O12 + 8 H+ = 2 Cs+ + 2 UO2+ + 2 UO2+2 + 4 H2O
         log_k 18.946
-	-delta_H -175.862 kJ/mol # Calculated enthalpy of reaction Cs2U4O12
-#	Enthalpy of formation:	-5571.8 kJ/mol
+          -delta_H -175.862 kJ/mol # Calculated enthalpy of reaction Cs2U4O12
+#         Enthalpy of formation:        -5571.8 kJ/mol
         -analytic -3.3411e+1 3.6196e-3 1.0508e+4 6.5823e+0 -2.3403e+4
 #       -Range:  0-300
 
 Cs2UO4
        Cs2UO4 + 4 H+ = UO2+2 + 2 Cs+ + 2 H2O
         log_k 35.893
-	-delta_H -178.731 kJ/mol # Calculated enthalpy of reaction Cs2UO4
-#	Enthalpy of formation:	-1928 kJ/mol
+          -delta_H -178.731 kJ/mol # Calculated enthalpy of reaction Cs2UO4
+#         Enthalpy of formation:        -1928 kJ/mol
         -analytic -3.095e+1 -3.565e-3 1.069e+4 1.2949e+1 1.6682e+2
 #       -Range:  0-300
 
 Cu
        Cu + 2 H+ + 0.5 O2 = Cu+2 + H2O
         log_k 31.5118
-	-delta_H -214.083 kJ/mol # Calculated enthalpy of reaction Cu
-#	Enthalpy of formation:	0 kcal/mol
+          -delta_H -214.083 kJ/mol # Calculated enthalpy of reaction Cu
+#         Enthalpy of formation:        0 kcal/mol
         -analytic -7.0719e+1 -2.03e-2 1.2802e+4 2.6401e+1 1.9979e+2
 #       -Range:  0-300
 
 Cu3(PO4)2
        Cu3(PO4)2 + 2 H+ = 2 HPO4-2 + 3 Cu+2
         log_k -12.2247
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Cu3(PO4)2
-#	Enthalpy of formation:	0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Cu3(PO4)2
+#         Enthalpy of formation:        0 kcal/mol
 
 Cu3(PO4)2:3H2O
        Cu3(PO4)2:3H2O + 2 H+ = 2 HPO4-2 + 3 Cu+2 + 3 H2O
         log_k -10.4763
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Cu3(PO4)2:3H2O
-#	Enthalpy of formation:	0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Cu3(PO4)2:3H2O
+#         Enthalpy of formation:        0 kcal/mol
 
 CuCl2
        CuCl2 = Cu+2 + 2 Cl-
         log_k 3.7308
-	-delta_H -48.5965 kJ/mol # Calculated enthalpy of reaction CuCl2
-#	Enthalpy of formation:	-219.874 kJ/mol
+          -delta_H -48.5965 kJ/mol # Calculated enthalpy of reaction CuCl2
+#         Enthalpy of formation:        -219.874 kJ/mol
         -analytic -1.7803e+1 -2.4432e-2 1.5729e+3 9.5104e+0 2.6716e+1
 #       -Range:  0-200
 
 CuCr2O4
        CuCr2O4 + 8 H+ = Cu+2 + 2 Cr+3 + 4 H2O
         log_k 16.2174
-	-delta_H -268.768 kJ/mol # Calculated enthalpy of reaction CuCr2O4
-#	Enthalpy of formation:	-307.331 kcal/mol
+          -delta_H -268.768 kJ/mol # Calculated enthalpy of reaction CuCr2O4
+#         Enthalpy of formation:        -307.331 kcal/mol
         -analytic -1.8199e+2 -1.0254e-2 2.0123e+4 5.4062e+1 3.4178e+2
 #       -Range:  0-200
 
 CuF
        CuF = Cu+ + F-
         log_k 7.08
-	-delta_H 0 # Not possible to calculate enthalpy of reaction CuF
-#	Enthalpy of formation:	0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction CuF
+#         Enthalpy of formation:        0 kcal/mol
 
 CuF2
        CuF2 = Cu+2 + 2 F-
         log_k -0.62
-	-delta_H 0 # Not possible to calculate enthalpy of reaction CuF2
-#	Enthalpy of formation:	0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction CuF2
+#         Enthalpy of formation:        0 kcal/mol
 
 CuF2:2H2O
        CuF2:2H2O = Cu+2 + 2 F- + 2 H2O
         log_k -4.55
-	-delta_H 0 # Not possible to calculate enthalpy of reaction CuF2:2H2O
-#	Enthalpy of formation:	0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction CuF2:2H2O
+#         Enthalpy of formation:        0 kcal/mol
 
 CuSeO3
        CuSeO3 = Cu+2 + SeO3-2
         log_k -7.6767
-	-delta_H 0 # Not possible to calculate enthalpy of reaction CuSeO3
-#	Enthalpy of formation:	0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction CuSeO3
+#         Enthalpy of formation:        0 kcal/mol
 
 Cuprite
         Cu2O + 2 H+ = H2O + 2 Cu+
         log_k -1.9031
-	-delta_H 28.355 kJ/mol # Calculated enthalpy of reaction Cuprite
-#	Enthalpy of formation:	-40.83 kcal/mol
+          -delta_H 28.355 kJ/mol # Calculated enthalpy of reaction Cuprite
+#         Enthalpy of formation:        -40.83 kcal/mol
         -analytic -8.624e+1 -1.1445e-2 1.7851e+3 3.3041e+1 2.788e+1
 #       -Range:  0-300
 
 Daphnite-14A
         Fe5AlAlSi3O10(OH)8 + 16 H+ = 2 Al+3 + 3 SiO2 + 5 Fe+2 + 12 H2O
         log_k 52.2821
-	-delta_H -517.561 kJ/mol # Calculated enthalpy of reaction Daphnite-14A
-#	Enthalpy of formation:	-1693.04 kcal/mol
+          -delta_H -517.561 kJ/mol # Calculated enthalpy of reaction Daphnite-14A
+#         Enthalpy of formation:        -1693.04 kcal/mol
         -analytic -1.5261e+2 -6.1392e-2 2.8283e+4 5.1788e+1 4.4137e+2
 #       -Range:  0-300
 
 Daphnite-7A
         Fe5AlAlSi3O10(OH)8 + 16 H+ = 2 Al+3 + 3 SiO2 + 5 Fe+2 + 12 H2O
         log_k 55.6554
-	-delta_H -532.326 kJ/mol # Calculated enthalpy of reaction Daphnite-7A
-#	Enthalpy of formation:	-1689.51 kcal/mol
+          -delta_H -532.326 kJ/mol # Calculated enthalpy of reaction Daphnite-7A
+#         Enthalpy of formation:        -1689.51 kcal/mol
         -analytic -1.643e+2 -6.316e-2 2.9499e+4 5.6442e+1 4.6035e+2
 #       -Range:  0-300
 
 Dawsonite
         NaAlCO3(OH)2 + 3 H+ = Al+3 + HCO3- + Na+ + 2 H2O
         log_k 4.3464
-	-delta_H -76.3549 kJ/mol # Calculated enthalpy of reaction Dawsonite
-#	Enthalpy of formation:	-1963.96 kJ/mol
+          -delta_H -76.3549 kJ/mol # Calculated enthalpy of reaction Dawsonite
+#         Enthalpy of formation:        -1963.96 kJ/mol
         -analytic -1.1393e+2 -2.3487e-2 7.1758e+3 4.09e+1 1.2189e+2
 #       -Range:  0-200
 
 Delafossite
         CuFeO2 + 4 H+ = Cu+ + Fe+3 + 2 H2O
         log_k -6.4172
-	-delta_H -18.6104 kJ/mol # Calculated enthalpy of reaction Delafossite
-#	Enthalpy of formation:	-126.904 kcal/mol
+          -delta_H -18.6104 kJ/mol # Calculated enthalpy of reaction Delafossite
+#         Enthalpy of formation:        -126.904 kcal/mol
         -analytic -1.5275e+2 -3.5478e-2 5.1404e+3 5.6437e+1 8.0255e+1
 #       -Range:  0-300
 
 Diaspore
         AlHO2 + 3 H+ = Al+3 + 2 H2O
         log_k 7.1603
-	-delta_H -110.42 kJ/mol # Calculated enthalpy of reaction Diaspore
-#	Enthalpy of formation:	-238.924 kcal/mol
+          -delta_H -110.42 kJ/mol # Calculated enthalpy of reaction Diaspore
+#         Enthalpy of formation:        -238.924 kcal/mol
         -analytic -1.2618e+2 -3.1671e-2 8.8737e+3 4.5669e+1 1.385e+2
 #       -Range:  0-300
 
 Dicalcium_silicate
         Ca2SiO4 + 4 H+ = SiO2 + 2 Ca+2 + 2 H2O
         log_k 37.1725
-	-delta_H -217.642 kJ/mol # Calculated enthalpy of reaction Dicalcium_silicate
-#	Enthalpy of formation:	-2317.9 kJ/mol
+          -delta_H -217.642 kJ/mol # Calculated enthalpy of reaction Dicalcium_silicate
+#         Enthalpy of formation:        -2317.9 kJ/mol
         -analytic -5.9723e+1 -1.3682e-2 1.5461e+4 2.1547e+1 -3.7732e+5
 #       -Range:  0-300
 
 Diopside
         CaMgSi2O6 + 4 H+ = Ca+2 + Mg+2 + 2 H2O + 2 SiO2
         log_k 20.9643
-	-delta_H -133.775 kJ/mol # Calculated enthalpy of reaction Diopside
-#	Enthalpy of formation:	-765.378 kcal/mol
+          -delta_H -133.775 kJ/mol # Calculated enthalpy of reaction Diopside
+#         Enthalpy of formation:        -765.378 kcal/mol
         -analytic 7.124e+1 1.5514e-2 8.1437e+3 -3.0672e+1 -5.688e+5
 #       -Range:  0-300
 
 Dioptase
         CuSiO2(OH)2 + 2 H+ = Cu+2 + SiO2 + 2 H2O
         log_k 6.0773
-	-delta_H -25.2205 kJ/mol # Calculated enthalpy of reaction Dioptase
-#	Enthalpy of formation:	-1358.47 kJ/mol
+          -delta_H -25.2205 kJ/mol # Calculated enthalpy of reaction Dioptase
+#         Enthalpy of formation:        -1358.47 kJ/mol
         -analytic 2.3913e+2 6.2669e-2 -5.403e+3 -9.442e+1 -9.1834e+1
 #       -Range:  0-200
 
 Dolomite
         CaMg(CO3)2 + 2 H+ = Ca+2 + Mg+2 + 2 HCO3-
         log_k 2.5135
-	-delta_H -59.9651 kJ/mol # Calculated enthalpy of reaction Dolomite
-#	Enthalpy of formation:	-556.631 kcal/mol
+          -delta_H -59.9651 kJ/mol # Calculated enthalpy of reaction Dolomite
+#         Enthalpy of formation:        -556.631 kcal/mol
         -analytic -3.1782e+2 -9.8179e-2 1.0845e+4 1.2657e+2 1.6932e+2
 #       -Range:  0-300
 
 Dolomite-dis
         CaMg(CO3)2 + 2 H+ = Ca+2 + Mg+2 + 2 HCO3-
         log_k 4.0579
-	-delta_H -72.2117 kJ/mol # Calculated enthalpy of reaction Dolomite-dis
-#	Enthalpy of formation:	-553.704 kcal/mol
+          -delta_H -72.2117 kJ/mol # Calculated enthalpy of reaction Dolomite-dis
+#         Enthalpy of formation:        -553.704 kcal/mol
         -analytic -3.1706e+2 -9.7886e-2 1.1442e+4 1.2604e+2 1.7864e+2
 #       -Range:  0-300
 
 Dolomite-ord
         CaMg(CO3)2 + 2 H+ = Ca+2 + Mg+2 + 2 HCO3-
         log_k 2.5135
-	-delta_H -59.9651 kJ/mol # Calculated enthalpy of reaction Dolomite-ord
-#	Enthalpy of formation:	-556.631 kcal/mol
+          -delta_H -59.9651 kJ/mol # Calculated enthalpy of reaction Dolomite-ord
+#         Enthalpy of formation:        -556.631 kcal/mol
         -analytic -3.1654e+2 -9.7902e-2 1.0805e+4 1.2607e+2 1.687e+2
 #       -Range:  0-300
 
 Downeyite
         SeO2 + H2O = SeO3-2 + 2 H+
         log_k -6.7503
-	-delta_H 1.74473 kJ/mol # Calculated enthalpy of reaction Downeyite
-#	Enthalpy of formation:	-53.8 kcal/mol
+          -delta_H 1.74473 kJ/mol # Calculated enthalpy of reaction Downeyite
+#         Enthalpy of formation:        -53.8 kcal/mol
         -analytic -1.2868e+2 -6.1183e-2 1.5802e+3 5.449e+1 2.4696e+1
 #       -Range:  0-300
 
 Dy
        Dy + 3 H+ + 0.75 O2 = Dy+3 + 1.5 H2O
         log_k 180.8306
-	-delta_H -1116.29 kJ/mol # Calculated enthalpy of reaction Dy
-#	Enthalpy of formation:	0 kJ/mol
+          -delta_H -1116.29 kJ/mol # Calculated enthalpy of reaction Dy
+#         Enthalpy of formation:        0 kJ/mol
         -analytic -6.8317e+1 -2.8321e-2 5.8927e+4 2.4211e+1 9.1953e+2
 #       -Range:  0-300
 
 Dy(OH)3
        Dy(OH)3 + 3 H+ = Dy+3 + 3 H2O
         log_k 15.8852
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Dy(OH)3
-#	Enthalpy of formation:	0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Dy(OH)3
+#         Enthalpy of formation:        0 kcal/mol
 
 Dy(OH)3(am)
        Dy(OH)3 + 3 H+ = Dy+3 + 3 H2O
         log_k 17.4852
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Dy(OH)3(am)
-#	Enthalpy of formation:	0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Dy(OH)3(am)
+#         Enthalpy of formation:        0 kcal/mol
 
 Dy2(CO3)3
        Dy2(CO3)3 + 3 H+ = 2 Dy+3 + 3 HCO3-
         log_k -3.0136
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Dy2(CO3)3
-#	Enthalpy of formation:	0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Dy2(CO3)3
+#         Enthalpy of formation:        0 kcal/mol
 
 Dy2O3
        Dy2O3 + 6 H+ = 2 Dy+3 + 3 H2O
         log_k 47
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Dy2O3
-#	Enthalpy of formation:	0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Dy2O3
+#         Enthalpy of formation:        0 kcal/mol
 
 DyF3:.5H2O
        DyF3:.5H2O = 0.5 H2O + Dy+3 + 3 F-
         log_k -16.5
-	-delta_H 0 # Not possible to calculate enthalpy of reaction DyF3:.5H2O
-#	Enthalpy of formation:	0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction DyF3:.5H2O
+#         Enthalpy of formation:        0 kcal/mol
 
 DyPO4:10H2O
        DyPO4:10H2O + H+ = Dy+3 + HPO4-2 + 10 H2O
         log_k -11.9782
-	-delta_H 0 # Not possible to calculate enthalpy of reaction DyPO4:10H2O
-#	Enthalpy of formation:	0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction DyPO4:10H2O
+#         Enthalpy of formation:        0 kcal/mol
 
 Enstatite
         MgSiO3 + 2 H+ = H2O + Mg+2 + SiO2
         log_k 11.3269
-	-delta_H -82.7302 kJ/mol # Calculated enthalpy of reaction Enstatite
-#	Enthalpy of formation:	-369.686 kcal/mol
+          -delta_H -82.7302 kJ/mol # Calculated enthalpy of reaction Enstatite
+#         Enthalpy of formation:        -369.686 kcal/mol
         -analytic -4.9278e+1 -3.2832e-3 9.5205e+3 1.4437e+1 -5.4324e+5
 #       -Range:  0-300
 
 Epidote
         Ca2FeAl2Si3O12OH + 13 H+ = Fe+3 + 2 Al+3 + 2 Ca+2 + 3 SiO2 + 7 H2O
         log_k 32.9296
-	-delta_H -386.451 kJ/mol # Calculated enthalpy of reaction Epidote
-#	Enthalpy of formation:	-1543.99 kcal/mol
+          -delta_H -386.451 kJ/mol # Calculated enthalpy of reaction Epidote
+#         Enthalpy of formation:        -1543.99 kcal/mol
         -analytic -2.6187e+1 -3.6436e-2 1.9351e+4 3.3671e+0 -3.0319e+5
 #       -Range:  0-300
 
 Epidote-ord
         FeCa2Al2(OH)(SiO4)3 + 13 H+ = Fe+3 + 2 Al+3 + 2 Ca+2 + 3 SiO2 + 7 H2O
         log_k 32.9296
-	-delta_H -386.351 kJ/mol # Calculated enthalpy of reaction Epidote-ord
-#	Enthalpy of formation:	-1544.02 kcal/mol
+          -delta_H -386.351 kJ/mol # Calculated enthalpy of reaction Epidote-ord
+#         Enthalpy of formation:        -1544.02 kcal/mol
         -analytic 1.9379e+1 -3.287e-2 1.5692e+4 -1.1901e+1 2.4485e+2
 #       -Range:  0-300
 
 Epsomite
         MgSO4:7H2O = Mg+2 + SO4-2 + 7 H2O
         log_k -1.9623
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Epsomite
-#	Enthalpy of formation:	0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Epsomite
+#         Enthalpy of formation:        0 kcal/mol
 
 Er
        Er + 3 H+ + 0.75 O2 = Er+3 + 1.5 H2O
         log_k 181.7102
-	-delta_H -1124.66 kJ/mol # Calculated enthalpy of reaction Er
-#	Enthalpy of formation:	0 kJ/mol
+          -delta_H -1124.66 kJ/mol # Calculated enthalpy of reaction Er
+#         Enthalpy of formation:        0 kJ/mol
         -analytic -1.4459e+2 -3.8221e-2 6.4073e+4 5.1047e+1 -3.1503e+5
 #       -Range:  0-300
 
 Er(OH)3
        Er(OH)3 + 3 H+ = Er+3 + 3 H2O
         log_k 14.9852
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Er(OH)3
-#	Enthalpy of formation:	0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Er(OH)3
+#         Enthalpy of formation:        0 kcal/mol
 
 Er(OH)3(am)
        Er(OH)3 + 3 H+ = Er+3 + 3 H2O
         log_k 18.9852
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Er(OH)3(am)
-#	Enthalpy of formation:	0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Er(OH)3(am)
+#         Enthalpy of formation:        0 kcal/mol
 
 Er2(CO3)3
        Er2(CO3)3 + 3 H+ = 2 Er+3 + 3 HCO3-
         log_k -2.6136
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Er2(CO3)3
-#	Enthalpy of formation:	0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Er2(CO3)3
+#         Enthalpy of formation:        0 kcal/mol
 
 Er2O3
        Er2O3 + 6 H+ = 2 Er+3 + 3 H2O
         log_k 42.1
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Er2O3
-#	Enthalpy of formation:	0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Er2O3
+#         Enthalpy of formation:        0 kcal/mol
 
 ErF3:.5H2O
        ErF3:.5H2O = 0.5 H2O + Er+3 + 3 F-
         log_k -16.3
-	-delta_H 0 # Not possible to calculate enthalpy of reaction ErF3:.5H2O
-#	Enthalpy of formation:	0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction ErF3:.5H2O
+#         Enthalpy of formation:        0 kcal/mol
 
 ErPO4:10H2O
        ErPO4:10H2O + H+ = Er+3 + HPO4-2 + 10 H2O
         log_k -11.8782
-	-delta_H 0 # Not possible to calculate enthalpy of reaction ErPO4:10H2O
-#	Enthalpy of formation:	0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction ErPO4:10H2O
+#         Enthalpy of formation:        0 kcal/mol
 
 Erythrite
         Co3(AsO4)2:8H2O + 4 H+ = 2 H2AsO4- + 3 Co+2 + 8 H2O
         log_k 6.393
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Erythrite
-#	Enthalpy of formation:	0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Erythrite
+#         Enthalpy of formation:        0 kcal/mol
 
 Eskolaite
         Cr2O3 + 2 H2O + 1.5 O2 = 2 CrO4-2 + 4 H+
         log_k -9.1306
-	-delta_H -32.6877 kJ/mol # Calculated enthalpy of reaction Eskolaite
-#	Enthalpy of formation:	-1139.74 kJ/mol
+          -delta_H -32.6877 kJ/mol # Calculated enthalpy of reaction Eskolaite
+#         Enthalpy of formation:        -1139.74 kJ/mol
         -analytic -2.0411e+2 -1.2809e-1 2.2197e+3 9.1186e+1 3.4697e+1
 #       -Range:  0-300
 
 Ettringite
         Ca6Al2(SO4)3(OH)12:26H2O + 12 H+ = 2 Al+3 + 3 SO4-2 + 6 Ca+2 + 38 H2O
         log_k 62.5362
-	-delta_H -382.451 kJ/mol # Calculated enthalpy of reaction Ettringite
-#	Enthalpy of formation:	-4193 kcal/mol
+          -delta_H -382.451 kJ/mol # Calculated enthalpy of reaction Ettringite
+#         Enthalpy of formation:        -4193 kcal/mol
         -analytic -1.0576e+3 -1.1585e-1 5.958e+4 3.8585e+2 1.0121e+3
 #       -Range:  0-200
 
 Eu
        Eu + 3 H+ + 0.75 O2 = Eu+3 + 1.5 H2O
         log_k 165.1443
-	-delta_H -1025.08 kJ/mol # Calculated enthalpy of reaction Eu
-#	Enthalpy of formation:	0 kJ/mol
+          -delta_H -1025.08 kJ/mol # Calculated enthalpy of reaction Eu
+#         Enthalpy of formation:        0 kJ/mol
         -analytic -6.5749e+1 -2.8921e-2 5.4018e+4 2.3561e+1 8.4292e+2
 #       -Range:  0-300
 
 Eu(IO3)3:2H2O
        Eu(IO3)3:2H2O = Eu+3 + 2 H2O + 3 IO3-
         log_k -11.6999
-	-delta_H 20.8847 kJ/mol # Calculated enthalpy of reaction Eu(IO3)3:2H2O
-#	Enthalpy of formation:	-1861.99 kJ/mol
+          -delta_H 20.8847 kJ/mol # Calculated enthalpy of reaction Eu(IO3)3:2H2O
+#         Enthalpy of formation:        -1861.99 kJ/mol
         -analytic -3.4616e+1 -1.9914e-2 -1.1966e+3 1.3276e+1 -2.0308e+1
 #       -Range:  0-200
 
 Eu(NO3)3:6H2O
        Eu(NO3)3:6H2O = Eu+3 + 3 NO3- + 6 H2O
         log_k 1.3082
-	-delta_H 15.2254 kJ/mol # Calculated enthalpy of reaction Eu(NO3)3:6H2O
-#	Enthalpy of formation:	-2956.11 kJ/mol
+          -delta_H 15.2254 kJ/mol # Calculated enthalpy of reaction Eu(NO3)3:6H2O
+#         Enthalpy of formation:        -2956.11 kJ/mol
         -analytic -1.3205e+2 -2.0427e-2 3.9623e+3 5.0976e+1 6.7332e+1
 #       -Range:  0-200
 
 Eu(OH)2.5Cl.5
        Eu(OH)2.5Cl.5 + 2.5 H+ = 0.5 Cl- + Eu+3 + 2.5 H2O
         log_k 12.5546
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Eu(OH)2.5Cl.5
-#	Enthalpy of formation:	0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Eu(OH)2.5Cl.5
+#         Enthalpy of formation:        0 kcal/mol
 
 Eu(OH)2Cl
        Eu(OH)2Cl + 2 H+ = Cl- + Eu+3 + 2 H2O
         log_k 8.7974
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Eu(OH)2Cl
-#	Enthalpy of formation:	0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Eu(OH)2Cl
+#         Enthalpy of formation:        0 kcal/mol
 
 Eu(OH)3
        Eu(OH)3 + 3 H+ = Eu+3 + 3 H2O
         log_k 15.3482
-	-delta_H -126.897 kJ/mol # Calculated enthalpy of reaction Eu(OH)3
-#	Enthalpy of formation:	-1336.04 kJ/mol
+          -delta_H -126.897 kJ/mol # Calculated enthalpy of reaction Eu(OH)3
+#         Enthalpy of formation:        -1336.04 kJ/mol
         -analytic -6.3077e+1 -6.1421e-3 8.7323e+3 2.0595e+1 1.4831e+2
 #       -Range:  0-200
 
 Eu2(CO3)3:3H2O
        Eu2(CO3)3:3H2O + 3 H+ = 2 Eu+3 + 3 H2O + 3 HCO3-
         log_k -5.8707
-	-delta_H -137.512 kJ/mol # Calculated enthalpy of reaction Eu2(CO3)3:3H2O
-#	Enthalpy of formation:	-4000.65 kJ/mol
+          -delta_H -137.512 kJ/mol # Calculated enthalpy of reaction Eu2(CO3)3:3H2O
+#         Enthalpy of formation:        -4000.65 kJ/mol
         -analytic -1.4134e+2 -4.024e-2 9.5883e+3 4.6591e+1 1.6287e+2
 #       -Range:  0-200
 
 Eu2(SO4)3:8H2O
        Eu2(SO4)3:8H2O = 2 Eu+3 + 3 SO4-2 + 8 H2O
         log_k -10.8524
-	-delta_H -86.59 kJ/mol # Calculated enthalpy of reaction Eu2(SO4)3:8H2O
-#	Enthalpy of formation:	-6139.77 kJ/mol
+          -delta_H -86.59 kJ/mol # Calculated enthalpy of reaction Eu2(SO4)3:8H2O
+#         Enthalpy of formation:        -6139.77 kJ/mol
         -analytic -5.6582e+1 -3.8846e-2 3.3821e+3 1.8561e+1 5.7452e+1
 #       -Range:  0-200
 
 Eu2O3(cubic)
        Eu2O3 + 6 H+ = 2 Eu+3 + 3 H2O
         log_k 51.7818
-	-delta_H -406.403 kJ/mol # Calculated enthalpy of reaction Eu2O3(cubic)
-#	Enthalpy of formation:	-1661.96 kJ/mol
+          -delta_H -406.403 kJ/mol # Calculated enthalpy of reaction Eu2O3(cubic)
+#         Enthalpy of formation:        -1661.96 kJ/mol
         -analytic -5.3469e+1 -1.2554e-2 2.1925e+4 1.4324e+1 3.7233e+2
 #       -Range:  0-200
 
 Eu2O3(monoclinic)
        Eu2O3 + 6 H+ = 2 Eu+3 + 3 H2O
         log_k 53.3936
-	-delta_H -417.481 kJ/mol # Calculated enthalpy of reaction Eu2O3(monoclinic)
-#	Enthalpy of formation:	-1650.88 kJ/mol
+          -delta_H -417.481 kJ/mol # Calculated enthalpy of reaction Eu2O3(monoclinic)
+#         Enthalpy of formation:        -1650.88 kJ/mol
         -analytic -5.4022e+1 -1.2627e-2 2.2508e+4 1.4416e+1 3.8224e+2
 #       -Range:  0-200
 
 Eu3O4
        Eu3O4 + 8 H+ = Eu+2 + 2 Eu+3 + 4 H2O
         log_k 87.0369
-	-delta_H -611.249 kJ/mol # Calculated enthalpy of reaction Eu3O4
-#	Enthalpy of formation:	-2270.56 kJ/mol
+          -delta_H -611.249 kJ/mol # Calculated enthalpy of reaction Eu3O4
+#         Enthalpy of formation:        -2270.56 kJ/mol
         -analytic -1.1829e+2 -2.0354e-2 3.4981e+4 3.8007e+1 5.9407e+2
 #       -Range:  0-200
 
 EuBr3
        EuBr3 = Eu+3 + 3 Br-
         log_k 29.8934
-	-delta_H -217.166 kJ/mol # Calculated enthalpy of reaction EuBr3
-#	Enthalpy of formation:	-752.769 kJ/mol
+          -delta_H -217.166 kJ/mol # Calculated enthalpy of reaction EuBr3
+#         Enthalpy of formation:        -752.769 kJ/mol
         -analytic 6.0207e+1 -2.5234e-2 6.6823e+3 -1.8276e+1 1.1345e+2
 #       -Range:  0-200
 
 EuCl2
        EuCl2 = Eu+2 + 2 Cl-
         log_k 5.923
-	-delta_H -39.2617 kJ/mol # Calculated enthalpy of reaction EuCl2
-#	Enthalpy of formation:	-822.5 kJ/mol
+          -delta_H -39.2617 kJ/mol # Calculated enthalpy of reaction EuCl2
+#         Enthalpy of formation:        -822.5 kJ/mol
         -analytic -2.5741e+1 -2.4956e-2 1.5713e+3 1.367e+1 2.6691e+1
 #       -Range:  0-200
 
 EuCl3
        EuCl3 = Eu+3 + 3 Cl-
         log_k 19.7149
-	-delta_H -170.861 kJ/mol # Calculated enthalpy of reaction EuCl3
-#	Enthalpy of formation:	-935.803 kJ/mol
+          -delta_H -170.861 kJ/mol # Calculated enthalpy of reaction EuCl3
+#         Enthalpy of formation:        -935.803 kJ/mol
         -analytic 3.2865e+1 -3.1877e-2 4.9792e+3 -8.2294e+0 8.4542e+1
 #       -Range:  0-200
 
 EuCl3:6H2O
        EuCl3:6H2O = Eu+3 + 3 Cl- + 6 H2O
         log_k 4.909
-	-delta_H -40.0288 kJ/mol # Calculated enthalpy of reaction EuCl3:6H2O
-#	Enthalpy of formation:	-2781.66 kJ/mol
+          -delta_H -40.0288 kJ/mol # Calculated enthalpy of reaction EuCl3:6H2O
+#         Enthalpy of formation:        -2781.66 kJ/mol
         -analytic -1.0987e+2 -2.9851e-2 4.9991e+3 4.3198e+1 8.493e+1
 #       -Range:  0-200
 
 EuF3:0.5H2O
        EuF3:0.5H2O = 0.5 H2O + Eu+3 + 3 F-
         log_k -16.4847
-	-delta_H 0 # Not possible to calculate enthalpy of reaction EuF3:0.5H2O
-#	Enthalpy of formation:	0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction EuF3:0.5H2O
+#         Enthalpy of formation:        0 kcal/mol
 
 EuO
        EuO + 2 H+ = Eu+2 + H2O
         log_k 37.48
-	-delta_H -221.196 kJ/mol # Calculated enthalpy of reaction EuO
-#	Enthalpy of formation:	-592.245 kJ/mol
+          -delta_H -221.196 kJ/mol # Calculated enthalpy of reaction EuO
+#         Enthalpy of formation:        -592.245 kJ/mol
         -analytic -8.9517e+1 -1.7523e-2 1.4385e+4 3.3933e+1 2.2449e+2
 #       -Range:  0-300
 
 EuOCl
        EuOCl + 2 H+ = Cl- + Eu+3 + H2O
         log_k 15.6683
-	-delta_H -147.173 kJ/mol # Calculated enthalpy of reaction EuOCl
-#	Enthalpy of formation:	-911.17 kJ/mol
+          -delta_H -147.173 kJ/mol # Calculated enthalpy of reaction EuOCl
+#         Enthalpy of formation:        -911.17 kJ/mol
         -analytic -7.7446e+0 -1.496e-2 6.6242e+3 2.2813e+0 1.1249e+2
 #       -Range:  0-200
 
 EuOHCO3
        EuOHCO3 + 2 H+ = Eu+3 + H2O + HCO3-
         log_k 2.5239
-	-delta_H 0 # Not possible to calculate enthalpy of reaction EuOHCO3
-#	Enthalpy of formation:	0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction EuOHCO3
+#         Enthalpy of formation:        0 kcal/mol
 
 EuPO4:10H2O
        EuPO4:10H2O + H+ = Eu+3 + HPO4-2 + 10 H2O
         log_k -12.0782
-	-delta_H 0 # Not possible to calculate enthalpy of reaction EuPO4:10H2O
-#	Enthalpy of formation:	0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction EuPO4:10H2O
+#         Enthalpy of formation:        0 kcal/mol
 
 EuS
        EuS + H+ = Eu+2 + HS-
         log_k 14.9068
-	-delta_H -96.4088 kJ/mol # Calculated enthalpy of reaction EuS
-#	Enthalpy of formation:	-447.302 kJ/mol
+          -delta_H -96.4088 kJ/mol # Calculated enthalpy of reaction EuS
+#         Enthalpy of formation:        -447.302 kJ/mol
         -analytic -4.1026e+1 -1.5582e-2 5.7842e+3 1.6639e+1 9.8238e+1
 #       -Range:  0-200
 
 EuSO4
        EuSO4 = Eu+2 + SO4-2
         log_k -8.8449
-	-delta_H 33.873 kJ/mol # Calculated enthalpy of reaction EuSO4
-#	Enthalpy of formation:	-1471.08 kJ/mol
+          -delta_H 33.873 kJ/mol # Calculated enthalpy of reaction EuSO4
+#         Enthalpy of formation:        -1471.08 kJ/mol
         -analytic 3.0262e-1 -1.7571e-2 -3.0392e+3 2.5356e+0 -5.161e+1
 #       -Range:  0-200
 
 Eucryptite
         LiAlSiO4 + 4 H+ = Al+3 + Li+ + SiO2 + 2 H2O
         log_k 13.6106
-	-delta_H -141.818 kJ/mol # Calculated enthalpy of reaction Eucryptite
-#	Enthalpy of formation:	-2124.41 kJ/mol
+          -delta_H -141.818 kJ/mol # Calculated enthalpy of reaction Eucryptite
+#         Enthalpy of formation:        -2124.41 kJ/mol
         -analytic -2.2213e+0 -8.2498e-3 6.4838e+3 -1.4183e+0 1.0117e+2
 #       -Range:  0-300
 
 Fayalite
         Fe2SiO4 + 4 H+ = SiO2 + 2 Fe+2 + 2 H2O
         log_k 19.1113
-	-delta_H -152.256 kJ/mol # Calculated enthalpy of reaction Fayalite
-#	Enthalpy of formation:	-354.119 kcal/mol
+          -delta_H -152.256 kJ/mol # Calculated enthalpy of reaction Fayalite
+#         Enthalpy of formation:        -354.119 kcal/mol
         -analytic 1.3853e+1 -3.5501e-3 7.1496e+3 -6.871e+0 -6.331e+4
 #       -Range:  0-300
 
 Fe
        Fe + 2 H+ + 0.5 O2 = Fe+2 + H2O
         log_k 59.0325
-	-delta_H -372.029 kJ/mol # Calculated enthalpy of reaction Fe
-#	Enthalpy of formation:	0 kcal/mol
+          -delta_H -372.029 kJ/mol # Calculated enthalpy of reaction Fe
+#         Enthalpy of formation:        0 kcal/mol
         -analytic -6.2882e+1 -2.0379e-2 2.069e+4 2.3673e+1 3.2287e+2
 #       -Range:  0-300
 
 Fe(OH)2
        Fe(OH)2 + 2 H+ = Fe+2 + 2 H2O
         log_k 13.9045
-	-delta_H -95.4089 kJ/mol # Calculated enthalpy of reaction Fe(OH)2
-#	Enthalpy of formation:	-568.525 kJ/mol
+          -delta_H -95.4089 kJ/mol # Calculated enthalpy of reaction Fe(OH)2
+#         Enthalpy of formation:        -568.525 kJ/mol
         -analytic -8.6666e+1 -1.844e-2 7.5723e+3 3.2597e+1 1.1818e+2
 #       -Range:  0-300
 
 Fe(OH)3
        Fe(OH)3 + 3 H+ = Fe+3 + 3 H2O
         log_k 5.6556
-	-delta_H -84.0824 kJ/mol # Calculated enthalpy of reaction Fe(OH)3
-#	Enthalpy of formation:	-823.013 kJ/mol
+          -delta_H -84.0824 kJ/mol # Calculated enthalpy of reaction Fe(OH)3
+#         Enthalpy of formation:        -823.013 kJ/mol
         -analytic -1.3316e+2 -3.1284e-2 7.9753e+3 4.9052e+1 1.2449e+2
 #       -Range:  0-300
 
 Fe2(SO4)3
        Fe2(SO4)3 = 2 Fe+3 + 3 SO4-2
         log_k 3.2058
-	-delta_H -250.806 kJ/mol # Calculated enthalpy of reaction Fe2(SO4)3
-#	Enthalpy of formation:	-2577.16 kJ/mol
+          -delta_H -250.806 kJ/mol # Calculated enthalpy of reaction Fe2(SO4)3
+#         Enthalpy of formation:        -2577.16 kJ/mol
         -analytic -5.8649e+2 -2.3718e-1 2.2736e+4 2.3601e+2 3.5495e+2
 #       -Range:  0-300
 
 FeF2
        FeF2 = Fe+2 + 2 F-
         log_k -2.3817
-	-delta_H -51.6924 kJ/mol # Calculated enthalpy of reaction FeF2
-#	Enthalpy of formation:	-711.26 kJ/mol
+          -delta_H -51.6924 kJ/mol # Calculated enthalpy of reaction FeF2
+#         Enthalpy of formation:        -711.26 kJ/mol
         -analytic -2.5687e+2 -8.4091e-2 8.4262e+3 1.0154e+2 1.3156e+2
 #       -Range:  0-300
 
 FeF3
        FeF3 = Fe+3 + 3 F-
         log_k -19.2388
-	-delta_H -13.8072 kJ/mol # Calculated enthalpy of reaction FeF3
-#	Enthalpy of formation:	-249 kcal/mol
+          -delta_H -13.8072 kJ/mol # Calculated enthalpy of reaction FeF3
+#         Enthalpy of formation:        -249 kcal/mol
         -analytic -1.6215e+1 -3.745e-2 -1.8926e+3 5.8485e+0 -3.2134e+1
 #       -Range:  0-200
 
 FeO
        FeO + 2 H+ = Fe+2 + H2O
         log_k 13.5318
-	-delta_H -106.052 kJ/mol # Calculated enthalpy of reaction FeO
-#	Enthalpy of formation:	-65.02 kcal/mol
+          -delta_H -106.052 kJ/mol # Calculated enthalpy of reaction FeO
+#         Enthalpy of formation:        -65.02 kcal/mol
         -analytic -7.875e+1 -1.8268e-2 7.6852e+3 2.9074e+1 1.1994e+2
 #       -Range:  0-300
 
 FeSO4
        FeSO4 = Fe+2 + SO4-2
         log_k 2.6565
-	-delta_H -73.0878 kJ/mol # Calculated enthalpy of reaction FeSO4
-#	Enthalpy of formation:	-928.771 kJ/mol
+          -delta_H -73.0878 kJ/mol # Calculated enthalpy of reaction FeSO4
+#         Enthalpy of formation:        -928.771 kJ/mol
         -analytic -2.0794e+2 -7.6891e-2 7.8705e+3 8.3685e+1 1.2287e+2
 #       -Range:  0-300
 
 FeV2O4
        FeV2O4 + 8 H+ = Fe+2 + 2 V+3 + 4 H2O
         log_k 280.5528
-	-delta_H -1733.42 kJ/mol # Calculated enthalpy of reaction FeV2O4
-#	Enthalpy of formation:	-5.8 kcal/mol
+          -delta_H -1733.42 kJ/mol # Calculated enthalpy of reaction FeV2O4
+#         Enthalpy of formation:        -5.8 kcal/mol
         -analytic -1.6736e+2 -1.9398e-2 9.5736e+4 5.3582e+1 1.6258e+3
 #       -Range:  0-200
 
 Ferrite-Ca
         CaFe2O4 + 8 H+ = Ca+2 + 2 Fe+3 + 4 H2O
         log_k 21.5217
-	-delta_H -264.738 kJ/mol # Calculated enthalpy of reaction Ferrite-Ca
-#	Enthalpy of formation:	-363.494 kcal/mol
+          -delta_H -264.738 kJ/mol # Calculated enthalpy of reaction Ferrite-Ca
+#         Enthalpy of formation:        -363.494 kcal/mol
         -analytic -2.8472e+2 -7.587e-2 2.0688e+4 1.0485e+2 3.2289e+2
 #       -Range:  0-300
 
 Ferrite-Cu
         CuFe2O4 + 8 H+ = Cu+2 + 2 Fe+3 + 4 H2O
         log_k 10.316
-	-delta_H -211.647 kJ/mol # Calculated enthalpy of reaction Ferrite-Cu
-#	Enthalpy of formation:	-965.178 kJ/mol
+          -delta_H -211.647 kJ/mol # Calculated enthalpy of reaction Ferrite-Cu
+#         Enthalpy of formation:        -965.178 kJ/mol
         -analytic -3.1271e+2 -7.9976e-2 1.8818e+4 1.1466e+2 2.9374e+2
 #       -Range:  0-300
 
 Ferrite-Dicalcium
         Ca2Fe2O5 + 10 H+ = 2 Ca+2 + 2 Fe+3 + 5 H2O
         log_k 56.8331
-	-delta_H -475.261 kJ/mol # Calculated enthalpy of reaction Ferrite-Dicalcium
-#	Enthalpy of formation:	-2139.26 kJ/mol
+          -delta_H -475.261 kJ/mol # Calculated enthalpy of reaction Ferrite-Dicalcium
+#         Enthalpy of formation:        -2139.26 kJ/mol
         -analytic -3.6277e+2 -9.5015e-2 3.3898e+4 1.3506e+2 5.2906e+2
 #       -Range:  0-300
 
 Ferrite-Mg
         MgFe2O4 + 8 H+ = Mg+2 + 2 Fe+3 + 4 H2O
         log_k 21.0551
-	-delta_H -280.056 kJ/mol # Calculated enthalpy of reaction Ferrite-Mg
-#	Enthalpy of formation:	-1428.42 kJ/mol
+          -delta_H -280.056 kJ/mol # Calculated enthalpy of reaction Ferrite-Mg
+#         Enthalpy of formation:        -1428.42 kJ/mol
         -analytic -2.8297e+2 -7.482e-2 2.1333e+4 1.0295e+2 3.3296e+2
 #       -Range:  0-300
 
 Ferrite-Zn
         ZnFe2O4 + 8 H+ = Zn+2 + 2 Fe+3 + 4 H2O
         log_k 11.7342
-	-delta_H -226.609 kJ/mol # Calculated enthalpy of reaction Ferrite-Zn
-#	Enthalpy of formation:	-1169.29 kJ/mol
+          -delta_H -226.609 kJ/mol # Calculated enthalpy of reaction Ferrite-Zn
+#         Enthalpy of formation:        -1169.29 kJ/mol
         -analytic -2.9809e+2 -7.7263e-2 1.9067e+4 1.0866e+2 2.9761e+2
 #       -Range:  0-300
 
 Ferroselite
         FeSe2 + 0.5 H2O = 0.25 O2 + Fe+3 + H+ + 2 Se-2
         log_k -80.7998
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Ferroselite
-#	Enthalpy of formation:	-25 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Ferroselite
+#         Enthalpy of formation:        -25 kcal/mol
         -analytic -7.2971e+1 -2.4992e-2 -1.6246e+4 2.186e+1 -2.5348e+2
 #       -Range:  0-300
 
 Ferrosilite
         FeSiO3 + 2 H+ = Fe+2 + H2O + SiO2
         log_k 7.4471
-	-delta_H -60.6011 kJ/mol # Calculated enthalpy of reaction Ferrosilite
-#	Enthalpy of formation:	-285.658 kcal/mol
+          -delta_H -60.6011 kJ/mol # Calculated enthalpy of reaction Ferrosilite
+#         Enthalpy of formation:        -285.658 kcal/mol
         -analytic 9.0041e+0 3.7917e-3 5.1625e+3 -6.3009e+0 -3.9565e+5
 #       -Range:  0-300
 
 Fluorapatite
         Ca5(PO4)3F + 3 H+ = F- + 3 HPO4-2 + 5 Ca+2
         log_k -24.994
-	-delta_H -90.8915 kJ/mol # Calculated enthalpy of reaction Fluorapatite
-#	Enthalpy of formation:	-6836.12 kJ/mol
+          -delta_H -90.8915 kJ/mol # Calculated enthalpy of reaction Fluorapatite
+#         Enthalpy of formation:        -6836.12 kJ/mol
         -analytic -9.3648e+2 -3.2688e-1 2.4398e+4 3.7461e+2 3.8098e+2
 #       -Range:  0-300
 
 Fluorite
         CaF2 = Ca+2 + 2 F-
         log_k -10.037
-	-delta_H 12.1336 kJ/mol # Calculated enthalpy of reaction Fluorite
-#	Enthalpy of formation:	-293 kcal/mol
+          -delta_H 12.1336 kJ/mol # Calculated enthalpy of reaction Fluorite
+#         Enthalpy of formation:        -293 kcal/mol
         -analytic -2.5036e+2 -8.4183e-2 4.9525e+3 1.0054e+2 7.7353e+1
 #       -Range:  0-300
 
 Forsterite
         Mg2SiO4 + 4 H+ = SiO2 + 2 H2O + 2 Mg+2
         log_k 27.8626
-	-delta_H -205.614 kJ/mol # Calculated enthalpy of reaction Forsterite
-#	Enthalpy of formation:	-520 kcal/mol
+          -delta_H -205.614 kJ/mol # Calculated enthalpy of reaction Forsterite
+#         Enthalpy of formation:        -520 kcal/mol
         -analytic -7.6195e+1 -1.4013e-2 1.4763e+4 2.509e+1 -3.0379e+5
 #       -Range:  0-300
 
 Foshagite
         Ca4Si3O9(OH)2:0.5H2O + 8 H+ = 3 SiO2 + 4 Ca+2 + 5.5 H2O
         log_k 65.921
-	-delta_H -359.839 kJ/mol # Calculated enthalpy of reaction Foshagite
-#	Enthalpy of formation:	-1438.27 kcal/mol
+          -delta_H -359.839 kJ/mol # Calculated enthalpy of reaction Foshagite
+#         Enthalpy of formation:        -1438.27 kcal/mol
         -analytic 2.9983e+1 5.5272e-3 2.3427e+4 -1.3879e+1 -8.9461e+5
 #       -Range:  0-300
 
 Frankdicksonite
         BaF2 = Ba+2 + 2 F-
         log_k -5.76
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Frankdicksonite
-#	Enthalpy of formation:	0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Frankdicksonite
+#         Enthalpy of formation:        0 kcal/mol
 
 Freboldite
         CoSe = Co+2 + Se-2
         log_k -24.3358
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Freboldite
-#	Enthalpy of formation:	-15.295 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Freboldite
+#         Enthalpy of formation:        -15.295 kcal/mol
         -analytic -1.3763e+1 -1.6924e-3 -3.6938e+3 9.3574e-1 -6.2723e+1
 #       -Range:  0-200
 
 Ga
        Ga + 3 H+ + 0.75 O2 = Ga+3 + 1.5 H2O
         log_k 92.3567
-	-delta_H -631.368 kJ/mol # Calculated enthalpy of reaction Ga
-#	Enthalpy of formation:	0 kJ/mol
+          -delta_H -631.368 kJ/mol # Calculated enthalpy of reaction Ga
+#         Enthalpy of formation:        0 kJ/mol
         -analytic -1.3027e+2 -3.9539e-2 3.6027e+4 4.628e+1 -8.5461e+4
 #       -Range:  0-300
 
 Galena
         PbS + H+ = HS- + Pb+2
         log_k -14.8544
-	-delta_H 83.1361 kJ/mol # Calculated enthalpy of reaction Galena
-#	Enthalpy of formation:	-23.5 kcal/mol
+          -delta_H 83.1361 kJ/mol # Calculated enthalpy of reaction Galena
+#         Enthalpy of formation:        -23.5 kcal/mol
         -analytic -1.2124e+2 -4.3477e-2 -1.6463e+3 5.0454e+1 -2.5654e+1
 #       -Range:  0-300
 
 Gaylussite
         CaNa2(CO3)2:5H2O + 2 H+ = Ca+2 + 2 HCO3- + 2 Na+ + 5 H2O
         log_k 11.1641
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Gaylussite
-#	Enthalpy of formation:	0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Gaylussite
+#         Enthalpy of formation:        0 kcal/mol
 
 Gd
        Gd + 3 H+ + 0.75 O2 = Gd+3 + 1.5 H2O
         log_k 180.7573
-	-delta_H -1106.67 kJ/mol # Calculated enthalpy of reaction Gd
-#	Enthalpy of formation:	0 kJ/mol
+          -delta_H -1106.67 kJ/mol # Calculated enthalpy of reaction Gd
+#         Enthalpy of formation:        0 kJ/mol
         -analytic -3.3949e+2 -6.5698e-2 7.4278e+4 1.2189e+2 -9.7055e+5
 #       -Range:  0-300
 
 Gd(OH)3
        Gd(OH)3 + 3 H+ = Gd+3 + 3 H2O
         log_k 15.5852
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Gd(OH)3
-#	Enthalpy of formation:	0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Gd(OH)3
+#         Enthalpy of formation:        0 kcal/mol
 
 Gd(OH)3(am)
        Gd(OH)3 + 3 H+ = Gd+3 + 3 H2O
         log_k 17.9852
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Gd(OH)3(am)
-#	Enthalpy of formation:	0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Gd(OH)3(am)
+#         Enthalpy of formation:        0 kcal/mol
 
 Gd2(CO3)3
        Gd2(CO3)3 + 3 H+ = 2 Gd+3 + 3 HCO3-
         log_k -3.7136
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Gd2(CO3)3
-#	Enthalpy of formation:	0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Gd2(CO3)3
+#         Enthalpy of formation:        0 kcal/mol
 
 Gd2O3
        Gd2O3 + 6 H+ = 2 Gd+3 + 3 H2O
         log_k 53.8
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Gd2O3
-#	Enthalpy of formation:	0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Gd2O3
+#         Enthalpy of formation:        0 kcal/mol
 
 GdF3:.5H2O
        GdF3:.5H2O = 0.5 H2O + Gd+3 + 3 F-
         log_k -16.9
-	-delta_H 0 # Not possible to calculate enthalpy of reaction GdF3:.5H2O
-#	Enthalpy of formation:	0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction GdF3:.5H2O
+#         Enthalpy of formation:        0 kcal/mol
 
 GdPO4:10H2O
        GdPO4:10H2O + H+ = Gd+3 + HPO4-2 + 10 H2O
         log_k -11.9782
-	-delta_H 0 # Not possible to calculate enthalpy of reaction GdPO4:10H2O
-#	Enthalpy of formation:	0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction GdPO4:10H2O
+#         Enthalpy of formation:        0 kcal/mol
 
 Gehlenite
         Ca2Al2SiO7 + 10 H+ = SiO2 + 2 Al+3 + 2 Ca+2 + 5 H2O
         log_k 56.2997
-	-delta_H -489.934 kJ/mol # Calculated enthalpy of reaction Gehlenite
-#	Enthalpy of formation:	-951.225 kcal/mol
+          -delta_H -489.934 kJ/mol # Calculated enthalpy of reaction Gehlenite
+#         Enthalpy of formation:        -951.225 kcal/mol
         -analytic -2.1784e+2 -6.72e-2 2.9779e+4 7.8488e+1 4.6473e+2
 #       -Range:  0-300
 
 Gibbsite
         Al(OH)3 + 3 H+ = Al+3 + 3 H2O
         log_k 7.756
-	-delta_H -102.788 kJ/mol # Calculated enthalpy of reaction Gibbsite
-#	Enthalpy of formation:	-309.065 kcal/mol
+          -delta_H -102.788 kJ/mol # Calculated enthalpy of reaction Gibbsite
+#         Enthalpy of formation:        -309.065 kcal/mol
         -analytic -1.1403e+2 -3.6453e-2 7.7236e+3 4.3134e+1 1.2055e+2
 #       -Range:  0-300
 
 Gismondine
         Ca2Al4Si4O16:9H2O + 16 H+ = 2 Ca+2 + 4 Al+3 + 4 SiO2 + 17 H2O
         log_k 41.717
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Gismondine
-#	Enthalpy of formation:	0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Gismondine
+#         Enthalpy of formation:        0 kcal/mol
 
 Glauberite
         Na2Ca(SO4)2 = Ca+2 + 2 Na+ + 2 SO4-2
         log_k -5.469
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Glauberite
-#	Enthalpy of formation:	0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Glauberite
+#         Enthalpy of formation:        0 kcal/mol
 
 Goethite
         FeOOH + 3 H+ = Fe+3 + 2 H2O
         log_k 0.5345
-	-delta_H -61.9291 kJ/mol # Calculated enthalpy of reaction Goethite
-#	Enthalpy of formation:	-559.328 kJ/mol
+          -delta_H -61.9291 kJ/mol # Calculated enthalpy of reaction Goethite
+#         Enthalpy of formation:        -559.328 kJ/mol
         -analytic -6.0331e+1 -1.0847e-2 4.7759e+3 1.9429e+1 8.1122e+1
 #       -Range:  0-200
 
 Greenalite
         Fe3Si2O5(OH)4 + 6 H+ = 2 SiO2 + 3 Fe+2 + 5 H2O
         log_k 22.6701
-	-delta_H -165.297 kJ/mol # Calculated enthalpy of reaction Greenalite
-#	Enthalpy of formation:	-787.778 kcal/mol
+          -delta_H -165.297 kJ/mol # Calculated enthalpy of reaction Greenalite
+#         Enthalpy of formation:        -787.778 kcal/mol
         -analytic -1.4187e+1 -3.8377e-3 1.171e+4 1.6442e+0 -4.829e+5
 #       -Range:  0-300
 
 Grossular
         Ca3Al2(SiO4)3 + 12 H+ = 2 Al+3 + 3 Ca+2 + 3 SiO2 + 6 H2O
         log_k 51.9228
-	-delta_H -432.006 kJ/mol # Calculated enthalpy of reaction Grossular
-#	Enthalpy of formation:	-1582.74 kcal/mol
+          -delta_H -432.006 kJ/mol # Calculated enthalpy of reaction Grossular
+#         Enthalpy of formation:        -1582.74 kcal/mol
         -analytic 2.9389e+1 -2.2478e-2 2.0323e+4 -1.4624e+1 -2.5674e+5
 #       -Range:  0-300
 
 Gypsum
         CaSO4:2H2O = Ca+2 + SO4-2 + 2 H2O
         log_k -4.4823
-	-delta_H -1.66746 kJ/mol # Calculated enthalpy of reaction Gypsum
-#	Enthalpy of formation:	-2022.69 kJ/mol
+          -delta_H -1.66746 kJ/mol # Calculated enthalpy of reaction Gypsum
+#         Enthalpy of formation:        -2022.69 kJ/mol
         -analytic -2.4417e+2 -8.3329e-2 5.5958e+3 9.9301e+1 8.7389e+1
 #       -Range:  0-300
 
 Gyrolite
         Ca2Si3O7(OH)2:1.5H2O + 4 H+ = 2 Ca+2 + 3 SiO2 + 4.5 H2O
         log_k 22.9099
-	-delta_H -82.862 kJ/mol # Calculated enthalpy of reaction Gyrolite
-#	Enthalpy of formation:	-1176.55 kcal/mol
+          -delta_H -82.862 kJ/mol # Calculated enthalpy of reaction Gyrolite
+#         Enthalpy of formation:        -1176.55 kcal/mol
         -analytic -2.4416e+1 1.4646e-2 1.6181e+4 2.3723e+0 -1.5369e+6
 #       -Range:  0-300
 
 HTcO4
        HTcO4 = H+ + TcO4-
         log_k 5.9566
-	-delta_H -12.324 kJ/mol # Calculated enthalpy of reaction HTcO4
-#	Enthalpy of formation:	-703.945 kJ/mol
+          -delta_H -12.324 kJ/mol # Calculated enthalpy of reaction HTcO4
+#         Enthalpy of formation:        -703.945 kJ/mol
         -analytic 3.0005e+1 7.6416e-3 -5.3546e+1 -1.0568e+1 -9.1953e-1
 #       -Range:  0-200
 
 Haiweeite
         Ca(UO2)2(Si2O5)3:5H2O + 6 H+ = Ca+2 + 2 UO2+2 + 6 SiO2 + 8 H2O
         log_k -7.0413
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Haiweeite
-#	Enthalpy of formation:	0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Haiweeite
+#         Enthalpy of formation:        0 kcal/mol
 
 Halite
         NaCl = Cl- + Na+
         log_k 1.5855
-	-delta_H 3.7405 kJ/mol # Calculated enthalpy of reaction Halite
-#	Enthalpy of formation:	-98.26 kcal/mol
+          -delta_H 3.7405 kJ/mol # Calculated enthalpy of reaction Halite
+#         Enthalpy of formation:        -98.26 kcal/mol
         -analytic -1.0163e+2 -3.4761e-2 2.2796e+3 4.2802e+1 3.5602e+1
 #       -Range:  0-300
 
 Hatrurite
         Ca3SiO5 + 6 H+ = SiO2 + 3 Ca+2 + 3 H2O
         log_k 73.4056
-	-delta_H -434.684 kJ/mol # Calculated enthalpy of reaction Hatrurite
-#	Enthalpy of formation:	-700.234 kcal/mol
+          -delta_H -434.684 kJ/mol # Calculated enthalpy of reaction Hatrurite
+#         Enthalpy of formation:        -700.234 kcal/mol
         -analytic -4.5448e+1 -1.9998e-2 2.38e+4 1.8494e+1 -7.3385e+4
 #       -Range:  0-300
 
 Hausmannite
         Mn3O4 + 8 H+ = Mn+2 + 2 Mn+3 + 4 H2O
         log_k 10.1598
-	-delta_H -268.121 kJ/mol # Calculated enthalpy of reaction Hausmannite
-#	Enthalpy of formation:	-1387.83 kJ/mol
+          -delta_H -268.121 kJ/mol # Calculated enthalpy of reaction Hausmannite
+#         Enthalpy of formation:        -1387.83 kJ/mol
         -analytic -2.06e+2 -2.2214e-2 2.016e+4 6.27e+1 3.1464e+2
 #       -Range:  0-300
 
 Heazlewoodite
         Ni3S2 + 4 H+ + 0.5 O2 = H2O + 2 HS- + 3 Ni+2
         log_k 28.2477
-	-delta_H -270.897 kJ/mol # Calculated enthalpy of reaction Heazlewoodite
-#	Enthalpy of formation:	-203.012 kJ/mol
+          -delta_H -270.897 kJ/mol # Calculated enthalpy of reaction Heazlewoodite
+#         Enthalpy of formation:        -203.012 kJ/mol
         -analytic -3.5439e+2 -1.174e-1 2.1811e+4 1.3919e+2 3.4044e+2
 #       -Range:  0-300
 
 Hedenbergite
         CaFe(SiO3)2 + 4 H+ = Ca+2 + Fe+2 + 2 H2O + 2 SiO2
         log_k 19.606
-	-delta_H -124.507 kJ/mol # Calculated enthalpy of reaction Hedenbergite
-#	Enthalpy of formation:	-678.276 kcal/mol
+          -delta_H -124.507 kJ/mol # Calculated enthalpy of reaction Hedenbergite
+#         Enthalpy of formation:        -678.276 kcal/mol
         -analytic -1.9473e+1 1.5288e-3 1.291e+4 2.1729e+0 -9.0058e+5
 #       -Range:  0-300
 
 Hematite
         Fe2O3 + 6 H+ = 2 Fe+3 + 3 H2O
         log_k 0.1086
-	-delta_H -129.415 kJ/mol # Calculated enthalpy of reaction Hematite
-#	Enthalpy of formation:	-197.72 kcal/mol
+          -delta_H -129.415 kJ/mol # Calculated enthalpy of reaction Hematite
+#         Enthalpy of formation:        -197.72 kcal/mol
         -analytic -2.2015e+2 -6.029e-2 1.1812e+4 8.0253e+1 1.8438e+2
 #       -Range:  0-300
 
 Hercynite
         FeAl2O4 + 8 H+ = Fe+2 + 2 Al+3 + 4 H2O
         log_k 28.8484
-	-delta_H -345.961 kJ/mol # Calculated enthalpy of reaction Hercynite
-#	Enthalpy of formation:	-1966.45 kJ/mol
+          -delta_H -345.961 kJ/mol # Calculated enthalpy of reaction Hercynite
+#         Enthalpy of formation:        -1966.45 kJ/mol
         -analytic -3.1848e+2 -7.9501e-2 2.5892e+4 1.1483e+2 4.0412e+2
 #       -Range:  0-300
 
 Herzenbergite
         SnS + H+ = HS- + Sn+2
         log_k -15.5786
-	-delta_H 81.6466 kJ/mol # Calculated enthalpy of reaction Herzenbergite
-#	Enthalpy of formation:	-25.464 kcal/mol
+          -delta_H 81.6466 kJ/mol # Calculated enthalpy of reaction Herzenbergite
+#         Enthalpy of formation:        -25.464 kcal/mol
         -analytic -1.3576e+2 -4.6594e-2 -1.1572e+3 5.574e+1 -1.8018e+1
 #       -Range:  0-300
 
@@ -12721,2915 +12721,2915 @@ Heulandite
 #        Ba.065Sr.175Ca.585K.132Na.383Al2.165Si6.835O18:6 +8.6600 H+  =  + 0.0650 Ba++ + 0.1320 K+ + 0.1750 Sr++ + 0.3830 Na+ + 0.5850 Ca++ + 2.1650 Al+++ + 6.8350 SiO2 + 10.3300 H2O
         Ba.065Sr.175Ca.585K.132Na.383Al2.165Si6.835O18:6H2O + 8.66 H+ = 0.065 Ba+2 + 0.132 K+ + 0.175 Sr+2 + 0.383 Na+ + 0.585 Ca+2 + 2.165 Al+3 + 6.835 SiO2 + 10.33 H2O
         log_k 3.3506
-	-delta_H -97.2942 kJ/mol # Calculated enthalpy of reaction Heulandite
-#	Enthalpy of formation:	-10594.5 kJ/mol
+          -delta_H -97.2942 kJ/mol # Calculated enthalpy of reaction Heulandite
+#         Enthalpy of formation:        -10594.5 kJ/mol
         -analytic -1.8364e+1 2.7879e-2 2.8426e+4 -1.7427e+1 -3.4723e+6
 #       -Range:  0-300
 
 Hexahydrite
         MgSO4:6H2O = Mg+2 + SO4-2 + 6 H2O
         log_k -1.7268
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Hexahydrite
-#	Enthalpy of formation:	0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Hexahydrite
+#         Enthalpy of formation:        0 kcal/mol
 
 Hf(s)
        Hf + 4 H+ + O2 = Hf+4 + 2 H2O
         log_k 189.9795
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Hf
-#	Enthalpy of formation:	-0.003 kJ/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Hf
+#         Enthalpy of formation:        -0.003 kJ/mol
 
 HfB2
        HfB2 + 2.75 H+ + 2.25 H2O = 0.75 B(OH)3 + Hf+4 + 1.25 BH4-
         log_k 55.7691
-	-delta_H 0 # Not possible to calculate enthalpy of reaction HfB2
-#	Enthalpy of formation:	-78.6 kJ/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction HfB2
+#         Enthalpy of formation:        -78.6 kJ/mol
 
 HfBr2
        HfBr2 + 2 H+ + 0.5 O2 = H2O + Hf+4 + 2 Br-
         log_k 114.9446
-	-delta_H 0 # Not possible to calculate enthalpy of reaction HfBr2
-#	Enthalpy of formation:	-98 kJ/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction HfBr2
+#         Enthalpy of formation:        -98 kJ/mol
 
 HfBr4
        HfBr4 = Hf+4 + 4 Br-
         log_k 48.2921
-	-delta_H 0 # Not possible to calculate enthalpy of reaction HfBr4
-#	Enthalpy of formation:	-183.1 kJ/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction HfBr4
+#         Enthalpy of formation:        -183.1 kJ/mol
 
 HfC
        HfC + 3 H+ + 2 O2 = H2O + HCO3- + Hf+4
         log_k 215.0827
-	-delta_H 0 # Not possible to calculate enthalpy of reaction HfC
-#	Enthalpy of formation:	-54 kJ/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction HfC
+#         Enthalpy of formation:        -54 kJ/mol
 
 HfCl2
        HfCl2 + 2 H+ + 0.5 O2 = H2O + Hf+4 + 2 Cl-
         log_k 109.1624
-	-delta_H 0 # Not possible to calculate enthalpy of reaction HfCl2
-#	Enthalpy of formation:	-125 kJ/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction HfCl2
+#         Enthalpy of formation:        -125 kJ/mol
 
 HfCl4
        HfCl4 = Hf+4 + 4 Cl-
         log_k 38.0919
-	-delta_H 0 # Not possible to calculate enthalpy of reaction HfCl4
-#	Enthalpy of formation:	-236.7 kJ/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction HfCl4
+#         Enthalpy of formation:        -236.7 kJ/mol
 
 HfF2
        HfF2 + 2 H+ + 0.5 O2 = H2O + Hf+4 + 2 F-
         log_k 81.7647
-	-delta_H 0 # Not possible to calculate enthalpy of reaction HfF2
-#	Enthalpy of formation:	-235 kJ/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction HfF2
+#         Enthalpy of formation:        -235 kJ/mol
 
 HfF4
        HfF4 = Hf+4 + 4 F-
         log_k -19.2307
-	-delta_H 0 # Not possible to calculate enthalpy of reaction HfF4
-#	Enthalpy of formation:	-461.4 kJ/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction HfF4
+#         Enthalpy of formation:        -461.4 kJ/mol
 
 HfI2
        HfI2 + 2 H+ + 0.5 O2 = H2O + Hf+4 + 2 I-
         log_k 117.4971
-	-delta_H 0 # Not possible to calculate enthalpy of reaction HfI2
-#	Enthalpy of formation:	-65 kJ/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction HfI2
+#         Enthalpy of formation:        -65 kJ/mol
 
 HfI4
        HfI4 = Hf+4 + 4 I-
         log_k 54.1798
-	-delta_H 0 # Not possible to calculate enthalpy of reaction HfI4
-#	Enthalpy of formation:	-118 kJ/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction HfI4
+#         Enthalpy of formation:        -118 kJ/mol
 
 HfN
        HfN + 4 H+ + 0.25 O2 = 0.5 H2O + Hf+4 + NH3
         log_k 69.4646
-	-delta_H 0 # Not possible to calculate enthalpy of reaction HfN
-#	Enthalpy of formation:	-89.3 kJ/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction HfN
+#         Enthalpy of formation:        -89.3 kJ/mol
 
 HfO2
        HfO2 + 4 H+ = Hf+4 + 2 H2O
         log_k 1.1829
-	-delta_H 0 # Not possible to calculate enthalpy of reaction HfO2
-#	Enthalpy of formation:	-267.1 kJ/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction HfO2
+#         Enthalpy of formation:        -267.1 kJ/mol
 
 HfS2
        HfS2 + 2 H+ = Hf+4 + 2 HS-
         log_k -1.5845
-	-delta_H 0 # Not possible to calculate enthalpy of reaction HfS2
-#	Enthalpy of formation:	-140 kJ/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction HfS2
+#         Enthalpy of formation:        -140 kJ/mol
 
 HfS3
        HfS3 + H+ = HS- + Hf+4 + S2-2
         log_k -18.9936
-	-delta_H 0 # Not possible to calculate enthalpy of reaction HfS3
-#	Enthalpy of formation:	-149 kJ/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction HfS3
+#         Enthalpy of formation:        -149 kJ/mol
 
 Hg2SO4
        Hg2SO4 = Hg2+2 + SO4-2
         log_k -6.117
-	-delta_H 0.30448 kJ/mol # Calculated enthalpy of reaction Hg2SO4
-#	Enthalpy of formation:	-743.09 kJ/mol
+          -delta_H 0.30448 kJ/mol # Calculated enthalpy of reaction Hg2SO4
+#         Enthalpy of formation:        -743.09 kJ/mol
         -analytic -3.2342e+1 -1.9881e-2 1.6292e+3 1.0781e+1 2.7677e+1
 #       -Range:  0-200
 
 Hg2SeO3
        Hg2SeO3 = Hg2+2 + SeO3-2
         log_k -14.2132
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Hg2SeO3
-#	Enthalpy of formation:	0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Hg2SeO3
+#         Enthalpy of formation:        0 kcal/mol
 
 HgSeO3
        HgSeO3 = Hg+2 + SeO3-2
         log_k -13.8957
-	-delta_H 0 # Not possible to calculate enthalpy of reaction HgSeO3
-#	Enthalpy of formation:	0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction HgSeO3
+#         Enthalpy of formation:        0 kcal/mol
 
 Hillebrandite
         Ca2SiO3(OH)2:0.17H2O + 4 H+ = SiO2 + 2 Ca+2 + 3.17 H2O
         log_k 36.819
-	-delta_H -203.074 kJ/mol # Calculated enthalpy of reaction Hillebrandite
-#	Enthalpy of formation:	-637.404 kcal/mol
+          -delta_H -203.074 kJ/mol # Calculated enthalpy of reaction Hillebrandite
+#         Enthalpy of formation:        -637.404 kcal/mol
         -analytic -1.936e+1 -7.5176e-3 1.1947e+4 8.0558e+0 -1.4504e+5
 #       -Range:  0-300
 
 Hinsdalite
         Al3PPbSO8(OH)6 + 7 H+ = HPO4-2 + Pb+2 + SO4-2 + 3 Al+3 + 6 H2O
         log_k 9.8218
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Hinsdalite
-#	Enthalpy of formation:	0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Hinsdalite
+#         Enthalpy of formation:        0 kcal/mol
 
 Ho
        Ho + 3 H+ + 0.75 O2 = Ho+3 + 1.5 H2O
         log_k 182.8097
-	-delta_H -1126.75 kJ/mol # Calculated enthalpy of reaction Ho
-#	Enthalpy of formation:	0 kJ/mol
+          -delta_H -1126.75 kJ/mol # Calculated enthalpy of reaction Ho
+#         Enthalpy of formation:        0 kJ/mol
         -analytic -6.5903e+1 -2.819e-2 5.937e+4 2.3421e+1 9.2643e+2
 #       -Range:  0-300
 
 Ho(OH)3
        Ho(OH)3 + 3 H+ = Ho+3 + 3 H2O
         log_k 15.3852
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Ho(OH)3
-#	Enthalpy of formation:	0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Ho(OH)3
+#         Enthalpy of formation:        0 kcal/mol
 
 Ho(OH)3(am)
        Ho(OH)3 + 3 H+ = Ho+3 + 3 H2O
         log_k 17.7852
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Ho(OH)3(am)
-#	Enthalpy of formation:	0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Ho(OH)3(am)
+#         Enthalpy of formation:        0 kcal/mol
 
 Ho2(CO3)3
        Ho2(CO3)3 + 3 H+ = 2 Ho+3 + 3 HCO3-
         log_k -2.8136
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Ho2(CO3)3
-#	Enthalpy of formation:	0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Ho2(CO3)3
+#         Enthalpy of formation:        0 kcal/mol
 
 Ho2O3
        Ho2O3 + 6 H+ = 2 Ho+3 + 3 H2O
         log_k 47.3
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Ho2O3
-#	Enthalpy of formation:	0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Ho2O3
+#         Enthalpy of formation:        0 kcal/mol
 
 HoF3:.5H2O
        HoF3:.5H2O = 0.5 H2O + Ho+3 + 3 F-
         log_k -16.4
-	-delta_H 0 # Not possible to calculate enthalpy of reaction HoF3:.5H2O
-#	Enthalpy of formation:	0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction HoF3:.5H2O
+#         Enthalpy of formation:        0 kcal/mol
 
 HoPO4:10H2O
        HoPO4:10H2O + H+ = HPO4-2 + Ho+3 + 10 H2O
         log_k -11.8782
-	-delta_H 0 # Not possible to calculate enthalpy of reaction HoPO4:10H2O
-#	Enthalpy of formation:	0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction HoPO4:10H2O
+#         Enthalpy of formation:        0 kcal/mol
 
 Hopeite
         Zn3(PO4)2:4H2O + 2 H+ = 2 HPO4-2 + 3 Zn+2 + 4 H2O
         log_k -10.6563
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Hopeite
-#	Enthalpy of formation:	0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Hopeite
+#         Enthalpy of formation:        0 kcal/mol
 
 Huntite
         CaMg3(CO3)4 + 4 H+ = Ca+2 + 3 Mg+2 + 4 HCO3-
         log_k 10.301
-	-delta_H -171.096 kJ/mol # Calculated enthalpy of reaction Huntite
-#	Enthalpy of formation:	-1082.6 kcal/mol
+          -delta_H -171.096 kJ/mol # Calculated enthalpy of reaction Huntite
+#         Enthalpy of formation:        -1082.6 kcal/mol
         -analytic -6.5e+2 -1.9671e-1 2.4815e+4 2.5688e+2 3.874e+2
 #       -Range:  0-300
 
 Hydroboracite
         MgCaB6O11:6H2O + 4 H+ + H2O = Ca+2 + Mg+2 + 6 B(OH)3
         log_k 20.3631
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Hydroboracite
-#	Enthalpy of formation:	0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Hydroboracite
+#         Enthalpy of formation:        0 kcal/mol
 
 Hydrocerussite
         Pb3(CO3)2(OH)2 + 4 H+ = 2 H2O + 2 HCO3- + 3 Pb+2
         log_k 1.8477
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Hydrocerussite
-#	Enthalpy of formation:	0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Hydrocerussite
+#         Enthalpy of formation:        0 kcal/mol
 
 Hydromagnesite
         Mg5(CO3)4(OH)2:4H2O + 6 H+ = 4 HCO3- + 5 Mg+2 + 6 H2O
         log_k 30.8539
-	-delta_H -289.696 kJ/mol # Calculated enthalpy of reaction Hydromagnesite
-#	Enthalpy of formation:	-1557.09 kcal/mol
+          -delta_H -289.696 kJ/mol # Calculated enthalpy of reaction Hydromagnesite
+#         Enthalpy of formation:        -1557.09 kcal/mol
         -analytic -7.9288e+2 -2.1448e-1 3.6749e+4 3.0888e+2 5.7367e+2
 #       -Range:  0-300
 
 Hydrophilite
         CaCl2 = Ca+2 + 2 Cl-
         log_k 11.7916
-	-delta_H -81.4545 kJ/mol # Calculated enthalpy of reaction Hydrophilite
-#	Enthalpy of formation:	-795.788 kJ/mol
+          -delta_H -81.4545 kJ/mol # Calculated enthalpy of reaction Hydrophilite
+#         Enthalpy of formation:        -795.788 kJ/mol
         -analytic -2.2278e+2 -8.1414e-2 9.0298e+3 9.2349e+1 1.4097e+2
 #       -Range:  0-300
 
 Hydroxylapatite
         Ca5(OH)(PO4)3 + 4 H+ = H2O + 3 HPO4-2 + 5 Ca+2
         log_k -3.0746
-	-delta_H -191.982 kJ/mol # Calculated enthalpy of reaction Hydroxylapatite
-#	Enthalpy of formation:	-6685.52 kJ/mol
+          -delta_H -191.982 kJ/mol # Calculated enthalpy of reaction Hydroxylapatite
+#         Enthalpy of formation:        -6685.52 kJ/mol
         -analytic -8.5221e+2 -2.943e-1 2.8125e+4 3.4044e+2 4.3911e+2
 #       -Range:  0-300
 
 Hydrozincite
         Zn5(OH)6(CO3)2 + 8 H+ = 2 HCO3- + 5 Zn+2 + 6 H2O
         log_k 30.3076
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Hydrozincite
-#	Enthalpy of formation:	0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Hydrozincite
+#         Enthalpy of formation:        0 kcal/mol
 
 I2
        I2 + H2O = 0.5 O2 + 2 H+ + 2 I-
         log_k -24.8084
-	-delta_H 165.967 kJ/mol # Calculated enthalpy of reaction I2
-#	Enthalpy of formation:	0 kJ/mol
+          -delta_H 165.967 kJ/mol # Calculated enthalpy of reaction I2
+#         Enthalpy of formation:        0 kJ/mol
         -analytic -1.7135e+2 -6.281e-2 -4.7225e+3 7.3181e+1 -7.364e+1
 #       -Range:  0-300
 
 Ice
         H2O = H2O
         log_k 0.1387
-	-delta_H 6.74879 kJ/mol # Calculated enthalpy of reaction Ice
-#	Enthalpy of formation:	-69.93 kcal/mol
+          -delta_H 6.74879 kJ/mol # Calculated enthalpy of reaction Ice
+#         Enthalpy of formation:        -69.93 kcal/mol
         -analytic -2.326e+1 4.7948e-4 7.7351e+2 8.3499e+0 1.3143e+1
 #       -Range:  0-200
 
 Illite
         K0.6Mg0.25Al1.8Al0.5Si3.5O10(OH)2 + 8 H+ = 0.25 Mg+2 + 0.6 K+ + 2.3 Al+3 + 3.5 SiO2 + 5 H2O
         log_k 9.026
-	-delta_H -171.764 kJ/mol # Calculated enthalpy of reaction Illite
-#	Enthalpy of formation:	-1394.71 kcal/mol
+          -delta_H -171.764 kJ/mol # Calculated enthalpy of reaction Illite
+#         Enthalpy of formation:        -1394.71 kcal/mol
         -analytic 2.6069e+1 -1.2553e-3 1.367e+4 -2.0232e+1 -1.1204e+6
 #       -Range:  0-300
 
 Ilmenite
         FeTiO3 + 2 H+ + H2O = Fe+2 + Ti(OH)4
         log_k 0.9046
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Ilmenite
-#	Enthalpy of formation:	-1236.65 kJ/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Ilmenite
+#         Enthalpy of formation:        -1236.65 kJ/mol
 
 In
        In + 3 H+ + 0.75 O2 = In+3 + 1.5 H2O
         log_k 81.6548
-	-delta_H -524.257 kJ/mol # Calculated enthalpy of reaction In
-#	Enthalpy of formation:	0 kJ/mol
+          -delta_H -524.257 kJ/mol # Calculated enthalpy of reaction In
+#         Enthalpy of formation:        0 kJ/mol
         -analytic -1.1773e+2 -3.7657e-2 3.1802e+4 4.2438e+1 -9.6348e+4
 #       -Range:  0-300
 
 Jadeite
         NaAl(SiO3)2 + 4 H+ = Al+3 + Na+ + 2 H2O + 2 SiO2
         log_k 8.3888
-	-delta_H -84.4415 kJ/mol # Calculated enthalpy of reaction Jadeite
-#	Enthalpy of formation:	-722.116 kcal/mol
+          -delta_H -84.4415 kJ/mol # Calculated enthalpy of reaction Jadeite
+#         Enthalpy of formation:        -722.116 kcal/mol
         -analytic 1.5934e+0 5.0757e-3 9.5602e+3 -7.0164e+0 -8.4454e+5
 #       -Range:  0-300
 
 Jarosite
         KFe3(SO4)2(OH)6 + 6 H+ = K+ + 2 SO4-2 + 3 Fe+3 + 6 H2O
         log_k -9.3706
-	-delta_H -191.343 kJ/mol # Calculated enthalpy of reaction Jarosite
-#	Enthalpy of formation:	-894.79 kcal/mol
+          -delta_H -191.343 kJ/mol # Calculated enthalpy of reaction Jarosite
+#         Enthalpy of formation:        -894.79 kcal/mol
         -analytic -1.0813e+2 -5.0381e-2 9.6893e+3 3.2832e+1 1.6457e+2
 #       -Range:  0-200
 
 Jarosite-Na
         NaFe3(SO4)2(OH)6 + 6 H+ = Na+ + 2 SO4-2 + 3 Fe+3 + 6 H2O
         log_k -5.4482
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Jarosite-Na
-#	Enthalpy of formation:	0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Jarosite-Na
+#         Enthalpy of formation:        0 kcal/mol
 
 K
        K + H+ + 0.25 O2 = 0.5 H2O + K+
         log_k 70.9861
-	-delta_H -392.055 kJ/mol # Calculated enthalpy of reaction K
-#	Enthalpy of formation:	0 kJ/mol
+          -delta_H -392.055 kJ/mol # Calculated enthalpy of reaction K
+#         Enthalpy of formation:        0 kJ/mol
         -analytic -3.1102e+1 -1.0003e-2 2.1338e+4 1.3534e+1 3.3296e+2
 #       -Range:  0-300
 
 K-Feldspar
         KAlSi3O8 + 4 H+ = Al+3 + K+ + 2 H2O + 3 SiO2
         log_k -0.2753
-	-delta_H -23.9408 kJ/mol # Calculated enthalpy of reaction K-Feldspar
-#	Enthalpy of formation:	-949.188 kcal/mol
+          -delta_H -23.9408 kJ/mol # Calculated enthalpy of reaction K-Feldspar
+#         Enthalpy of formation:        -949.188 kcal/mol
         -analytic -1.0684e+0 1.3111e-2 1.1671e+4 -9.9129e+0 -1.5855e+6
 #       -Range:  0-300
 
 K2CO3:1.5H2O
        K2CO3:1.5H2O + H+ = HCO3- + 1.5 H2O + 2 K+
         log_k 13.3785
-	-delta_H 0 # Not possible to calculate enthalpy of reaction K2CO3:1.5H2O
-#	Enthalpy of formation:	0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction K2CO3:1.5H2O
+#         Enthalpy of formation:        0 kcal/mol
 
 K2O
        K2O + 2 H+ = H2O + 2 K+
         log_k 84.0405
-	-delta_H -427.006 kJ/mol # Calculated enthalpy of reaction K2O
-#	Enthalpy of formation:	-86.8 kcal/mol
+          -delta_H -427.006 kJ/mol # Calculated enthalpy of reaction K2O
+#         Enthalpy of formation:        -86.8 kcal/mol
         -analytic -1.8283e+1 -5.2255e-3 2.3184e+4 1.0553e+1 3.6177e+2
 #       -Range:  0-300
 
 K2Se
        K2Se = Se-2 + 2 K+
         log_k 11.2925
-	-delta_H 0 # Not possible to calculate enthalpy of reaction K2Se
-#	Enthalpy of formation:	-92 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction K2Se
+#         Enthalpy of formation:        -92 kcal/mol
         -analytic 1.8182e+1 7.8828e-3 2.6345e+3 -7.3075e+0 4.4732e+1
 #       -Range:  0-200
 
 K2UO4
        K2UO4 + 4 H+ = UO2+2 + 2 H2O + 2 K+
         log_k 33.8714
-	-delta_H -174.316 kJ/mol # Calculated enthalpy of reaction K2UO4
-#	Enthalpy of formation:	-1920.7 kJ/mol
+          -delta_H -174.316 kJ/mol # Calculated enthalpy of reaction K2UO4
+#         Enthalpy of formation:        -1920.7 kJ/mol
         -analytic -7.0905e+1 -2.568e-3 1.2244e+4 2.6056e+1 2.0794e+2
 #       -Range:  0-200
 
 K3H(SO4)2
        K3H(SO4)2 = H+ + 2 SO4-2 + 3 K+
         log_k -3.6233
-	-delta_H 0 # Not possible to calculate enthalpy of reaction K3H(SO4)2
-#	Enthalpy of formation:	0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction K3H(SO4)2
+#         Enthalpy of formation:        0 kcal/mol
 
 K8H4(CO3)6:3H2O
        K8H4(CO3)6:3H2O + 2 H+ = 3 H2O + 6 HCO3- + 8 K+
         log_k 27.7099
-	-delta_H 0 # Not possible to calculate enthalpy of reaction K8H4(CO3)6:3H2O
-#	Enthalpy of formation:	0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction K8H4(CO3)6:3H2O
+#         Enthalpy of formation:        0 kcal/mol
 
 KAl(SO4)2
        KAl(SO4)2 = Al+3 + K+ + 2 SO4-2
         log_k 3.3647
-	-delta_H -139.485 kJ/mol # Calculated enthalpy of reaction KAl(SO4)2
-#	Enthalpy of formation:	-2470.29 kJ/mol
+          -delta_H -139.485 kJ/mol # Calculated enthalpy of reaction KAl(SO4)2
+#         Enthalpy of formation:        -2470.29 kJ/mol
         -analytic -4.2785e+2 -1.6303e-1 1.5311e+4 1.7312e+2 2.3904e+2
 #       -Range:  0-300
 
 KBr
        KBr = Br- + K+
         log_k 1.0691
-	-delta_H 20.125 kJ/mol # Calculated enthalpy of reaction KBr
-#	Enthalpy of formation:	-393.798 kJ/mol
+          -delta_H 20.125 kJ/mol # Calculated enthalpy of reaction KBr
+#         Enthalpy of formation:        -393.798 kJ/mol
         -analytic -7.3164e+1 -3.124e-2 4.814e+2 3.3104e+1 7.5336e+0
 #       -Range:  0-300
 
 KMgCl3
        KMgCl3 = K+ + Mg+2 + 3 Cl-
         log_k 21.2618
-	-delta_H -132.768 kJ/mol # Calculated enthalpy of reaction KMgCl3
-#	Enthalpy of formation:	-1086.6 kJ/mol
+          -delta_H -132.768 kJ/mol # Calculated enthalpy of reaction KMgCl3
+#         Enthalpy of formation:        -1086.6 kJ/mol
         -analytic -8.4641e+0 -3.2688e-2 5.1496e+3 8.9652e+0 8.745e+1
 #       -Range:  0-200
 
 KMgCl3:2H2O
        KMgCl3:2H2O = K+ + Mg+2 + 2 H2O + 3 Cl-
         log_k 13.9755
-	-delta_H -76.8449 kJ/mol # Calculated enthalpy of reaction KMgCl3:2H2O
-#	Enthalpy of formation:	-1714.2 kJ/mol
+          -delta_H -76.8449 kJ/mol # Calculated enthalpy of reaction KMgCl3:2H2O
+#         Enthalpy of formation:        -1714.2 kJ/mol
         -analytic -5.9982e+1 -3.3015e-2 4.6174e+3 2.7602e+1 7.8431e+1
 #       -Range:  0-200
 
 KNaCO3:6H2O
        KNaCO3:6H2O + H+ = HCO3- + K+ + Na+ + 6 H2O
         log_k 10.2593
-	-delta_H 0 # Not possible to calculate enthalpy of reaction KNaCO3:6H2O
-#	Enthalpy of formation:	0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction KNaCO3:6H2O
+#         Enthalpy of formation:        0 kcal/mol
 
 KTcO4
        KTcO4 = K+ + TcO4-
         log_k -2.2667
-	-delta_H 53.2363 kJ/mol # Calculated enthalpy of reaction KTcO4
-#	Enthalpy of formation:	-1021.67 kJ/mol
+          -delta_H 53.2363 kJ/mol # Calculated enthalpy of reaction KTcO4
+#         Enthalpy of formation:        -1021.67 kJ/mol
         -analytic 1.8058e+1 -8.4795e-4 -2.3985e+3 -4.1788e+0 -1.5029e+5
 #       -Range:  0-300
 
 KUO2AsO4
        KUO2AsO4 + 2 H+ = H2AsO4- + K+ + UO2+2
         log_k -4.1741
-	-delta_H 0 # Not possible to calculate enthalpy of reaction KUO2AsO4
-#	Enthalpy of formation:	0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction KUO2AsO4
+#         Enthalpy of formation:        0 kcal/mol
 
 Kainite
         KMgClSO4:3H2O = Cl- + K+ + Mg+2 + SO4-2 + 3 H2O
         log_k -0.3114
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Kainite
-#	Enthalpy of formation:	0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Kainite
+#         Enthalpy of formation:        0 kcal/mol
 
 Kalicinite
         KHCO3 = HCO3- + K+
         log_k 0.2837
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Kalicinite
-#	Enthalpy of formation:	0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Kalicinite
+#         Enthalpy of formation:        0 kcal/mol
 
 Kalsilite
         KAlSiO4 + 4 H+ = Al+3 + K+ + SiO2 + 2 H2O
         log_k 10.8987
-	-delta_H -108.583 kJ/mol # Calculated enthalpy of reaction Kalsilite
-#	Enthalpy of formation:	-509.408 kcal/mol
+          -delta_H -108.583 kJ/mol # Calculated enthalpy of reaction Kalsilite
+#         Enthalpy of formation:        -509.408 kcal/mol
         -analytic -6.7595e+0 -7.4301e-3 6.538e+3 1.8999e-1 -2.288e+5
 #       -Range:  0-300
 
 Kaolinite
         Al2Si2O5(OH)4 + 6 H+ = 2 Al+3 + 2 SiO2 + 5 H2O
         log_k 6.8101
-	-delta_H -151.779 kJ/mol # Calculated enthalpy of reaction Kaolinite
-#	Enthalpy of formation:	-982.221 kcal/mol
+          -delta_H -151.779 kJ/mol # Calculated enthalpy of reaction Kaolinite
+#         Enthalpy of formation:        -982.221 kcal/mol
         -analytic 1.6835e+1 -7.8939e-3 7.7636e+3 -1.219e+1 -3.2354e+5
 #       -Range:  0-300
 
 Karelianite
         V2O3 + 6 H+ = 2 V+3 + 3 H2O
         log_k 9.9424
-	-delta_H -160.615 kJ/mol # Calculated enthalpy of reaction Karelianite
-#	Enthalpy of formation:	-1218.98 kJ/mol
+          -delta_H -160.615 kJ/mol # Calculated enthalpy of reaction Karelianite
+#         Enthalpy of formation:        -1218.98 kJ/mol
         -analytic -2.7961e+1 -7.1499e-3 6.7749e+3 5.8146e+0 2.6039e+5
 #       -Range:  0-300
 
 Kasolite
         Pb(UO2)SiO4:H2O + 4 H+ = Pb+2 + SiO2 + UO2+2 + 3 H2O
         log_k 7.2524
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Kasolite
-#	Enthalpy of formation:	0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Kasolite
+#         Enthalpy of formation:        0 kcal/mol
 
 Katoite
         Ca3Al2H12O12 + 12 H+ = 2 Al+3 + 3 Ca+2 + 12 H2O
         log_k 78.9437
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Katoite
-#	Enthalpy of formation:	0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Katoite
+#         Enthalpy of formation:        0 kcal/mol
 
 Kieserite
         MgSO4:H2O = H2O + Mg+2 + SO4-2
         log_k -0.267
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Kieserite
-#	Enthalpy of formation:	0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Kieserite
+#         Enthalpy of formation:        0 kcal/mol
 
 Klockmannite
         CuSe = Cu+2 + Se-2
         log_k -41.6172
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Klockmannite
-#	Enthalpy of formation:	-10 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Klockmannite
+#         Enthalpy of formation:        -10 kcal/mol
         -analytic -2.3021e+1 -2.1458e-3 -8.5938e+3 4.39e+0 -1.4593e+2
 #       -Range:  0-200
 
 Krutaite
         CuSe2 + H2O = 0.5 O2 + Cu+2 + 2 H+ + 2 Se-2
         log_k -107.6901
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Krutaite
-#	Enthalpy of formation:	-11.5 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Krutaite
+#         Enthalpy of formation:        -11.5 kcal/mol
         -analytic -3.7735e+1 -8.7548e-4 -2.6352e+4 7.5528e+0 -4.4749e+2
 #       -Range:  0-200
 
 Kyanite
         Al2SiO5 + 6 H+ = SiO2 + 2 Al+3 + 3 H2O
         log_k 15.674
-	-delta_H -230.919 kJ/mol # Calculated enthalpy of reaction Kyanite
-#	Enthalpy of formation:	-616.897 kcal/mol
+          -delta_H -230.919 kJ/mol # Calculated enthalpy of reaction Kyanite
+#         Enthalpy of formation:        -616.897 kcal/mol
         -analytic -7.3335e+1 -3.2853e-2 1.2166e+4 2.3412e+1 1.8986e+2
 #       -Range:  0-300
 
 La
        La + 3 H+ + 0.75 O2 = La+3 + 1.5 H2O
         log_k 184.7155
-	-delta_H -1129.26 kJ/mol # Calculated enthalpy of reaction La
-#	Enthalpy of formation:	0 kJ/mol
+          -delta_H -1129.26 kJ/mol # Calculated enthalpy of reaction La
+#         Enthalpy of formation:        0 kJ/mol
         -analytic -5.9508e+1 -2.7578e-2 5.9327e+4 2.1589e+1 9.2577e+2
 #       -Range:  0-300
 
 La(OH)3
        La(OH)3 + 3 H+ = La+3 + 3 H2O
         log_k 20.2852
-	-delta_H 0 # Not possible to calculate enthalpy of reaction La(OH)3
-#	Enthalpy of formation:	0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction La(OH)3
+#         Enthalpy of formation:        0 kcal/mol
 
 La(OH)3(am)
        La(OH)3 + 3 H+ = La+3 + 3 H2O
         log_k 23.4852
-	-delta_H 0 # Not possible to calculate enthalpy of reaction La(OH)3(am)
-#	Enthalpy of formation:	0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction La(OH)3(am)
+#         Enthalpy of formation:        0 kcal/mol
 
 La2(CO3)3:8H2O
        La2(CO3)3:8H2O + 3 H+ = 2 La+3 + 3 HCO3- + 8 H2O
         log_k -4.3136
-	-delta_H 0 # Not possible to calculate enthalpy of reaction La2(CO3)3:8H2O
-#	Enthalpy of formation:	0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction La2(CO3)3:8H2O
+#         Enthalpy of formation:        0 kcal/mol
 
 La2O3
        La2O3 + 6 H+ = 2 La+3 + 3 H2O
         log_k 66.2
-	-delta_H 0 # Not possible to calculate enthalpy of reaction La2O3
-#	Enthalpy of formation:	0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction La2O3
+#         Enthalpy of formation:        0 kcal/mol
 
 LaCl3
        LaCl3 = La+3 + 3 Cl-
         log_k 14.4
-	-delta_H 0 # Not possible to calculate enthalpy of reaction LaCl3
-#	Enthalpy of formation:	0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction LaCl3
+#         Enthalpy of formation:        0 kcal/mol
 
 LaCl3:7H2O
        LaCl3:7H2O = La+3 + 3 Cl- + 7 H2O
         log_k 4.7
-	-delta_H 0 # Not possible to calculate enthalpy of reaction LaCl3:7H2O
-#	Enthalpy of formation:	0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction LaCl3:7H2O
+#         Enthalpy of formation:        0 kcal/mol
 
 LaF3:.5H2O
        LaF3:.5H2O = 0.5 H2O + La+3 + 3 F-
         log_k -18.7
-	-delta_H 0 # Not possible to calculate enthalpy of reaction LaF3:.5H2O
-#	Enthalpy of formation:	0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction LaF3:.5H2O
+#         Enthalpy of formation:        0 kcal/mol
 
 LaPO4:10H2O
        LaPO4:10H2O + H+ = HPO4-2 + La+3 + 10 H2O
         log_k -12.3782
-	-delta_H 0 # Not possible to calculate enthalpy of reaction LaPO4:10H2O
-#	Enthalpy of formation:	0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction LaPO4:10H2O
+#         Enthalpy of formation:        0 kcal/mol
 
 Lammerite
         Cu3(AsO4)2 + 4 H+ = 2 H2AsO4- + 3 Cu+2
         log_k 1.5542
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Lammerite
-#	Enthalpy of formation:	0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Lammerite
+#         Enthalpy of formation:        0 kcal/mol
 Lanarkite
         Pb2(SO4)O + 2 H+ = H2O + SO4-2 + 2 Pb+2
         log_k -0.4692
-	-delta_H -22.014 kJ/mol # Calculated enthalpy of reaction Lanarkite
-#	Enthalpy of formation:	-1171.59 kJ/mol
+          -delta_H -22.014 kJ/mol # Calculated enthalpy of reaction Lanarkite
+#         Enthalpy of formation:        -1171.59 kJ/mol
         -analytic 5.1071e+0 -1.6655e-2 0e+0 0e+0 -5.566e+4
 #       -Range:  0-200
 
 Lansfordite
         MgCO3:5H2O + H+ = HCO3- + Mg+2 + 5 H2O
         log_k 4.8409
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Lansfordite
-#	Enthalpy of formation:	0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Lansfordite
+#         Enthalpy of formation:        0 kcal/mol
 
 Larnite
         Ca2SiO4 + 4 H+ = SiO2 + 2 Ca+2 + 2 H2O
         log_k 38.4665
-	-delta_H -227.061 kJ/mol # Calculated enthalpy of reaction Larnite
-#	Enthalpy of formation:	-551.74 kcal/mol
+          -delta_H -227.061 kJ/mol # Calculated enthalpy of reaction Larnite
+#         Enthalpy of formation:        -551.74 kcal/mol
         -analytic 2.69e+1 -2.1833e-3 1.09e+4 -9.5257e+0 -7.2537e+4
 #       -Range:  0-300
 
 Laumontite
         CaAl2Si4O12:4H2O + 8 H+ = Ca+2 + 2 Al+3 + 4 SiO2 + 8 H2O
         log_k 13.6667
-	-delta_H -184.657 kJ/mol # Calculated enthalpy of reaction Laumontite
-#	Enthalpy of formation:	-1728.66 kcal/mol
+          -delta_H -184.657 kJ/mol # Calculated enthalpy of reaction Laumontite
+#         Enthalpy of formation:        -1728.66 kcal/mol
         -analytic 1.1904e+0 8.1763e-3 1.9005e+4 -1.4561e+1 -1.5851e+6
 #       -Range:  0-300
 
 Laurite
         RuS2 = Ru+2 + S2-2
         log_k -73.2649
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Laurite
-#	Enthalpy of formation:	-199.586 kJ/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Laurite
+#         Enthalpy of formation:        -199.586 kJ/mol
 
 Lawrencite
         FeCl2 = Fe+2 + 2 Cl-
         log_k 9.0945
-	-delta_H -84.7665 kJ/mol # Calculated enthalpy of reaction Lawrencite
-#	Enthalpy of formation:	-341.65 kJ/mol
+          -delta_H -84.7665 kJ/mol # Calculated enthalpy of reaction Lawrencite
+#         Enthalpy of formation:        -341.65 kJ/mol
         -analytic -2.2798e+2 -8.1819e-2 9.262e+3 9.3097e+1 1.4459e+2
 #       -Range:  0-300
 
 Lawsonite
         CaAl2Si2O7(OH)2:H2O + 8 H+ = Ca+2 + 2 Al+3 + 2 SiO2 + 6 H2O
         log_k 22.2132
-	-delta_H -244.806 kJ/mol # Calculated enthalpy of reaction Lawsonite
-#	Enthalpy of formation:	-1158.1 kcal/mol
+          -delta_H -244.806 kJ/mol # Calculated enthalpy of reaction Lawsonite
+#         Enthalpy of formation:        -1158.1 kcal/mol
         -analytic 1.3995e+1 -1.7668e-2 1.0119e+4 -8.31e+0 1.5789e+2
 #       -Range:  0-300
 
 Leonite
         K2Mg(SO4)2:4H2O = Mg+2 + 2 K+ + 2 SO4-2 + 4 H2O
         log_k -4.1123
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Leonite
-#	Enthalpy of formation:	0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Leonite
+#         Enthalpy of formation:        0 kcal/mol
 
 Li
        Li + H+ + 0.25 O2 = 0.5 H2O + Li+
         log_k 72.7622
-	-delta_H -418.339 kJ/mol # Calculated enthalpy of reaction Li
-#	Enthalpy of formation:	0 kJ/mol
+          -delta_H -418.339 kJ/mol # Calculated enthalpy of reaction Li
+#         Enthalpy of formation:        0 kJ/mol
         -analytic -1.0227e+2 -1.8118e-2 2.6262e+4 3.8056e+1 -1.6166e+5
 #       -Range:  0-300
 
 Li2Se
        Li2Se + 1.5 O2 = SeO3-2 + 2 Li+
         log_k 102.8341
-	-delta_H -646.236 kJ/mol # Calculated enthalpy of reaction Li2Se
-#	Enthalpy of formation:	-96 kcal/mol
+          -delta_H -646.236 kJ/mol # Calculated enthalpy of reaction Li2Se
+#         Enthalpy of formation:        -96 kcal/mol
         -analytic 1.1933e+2 -6.9663e-3 2.7509e+4 -4.3124e+1 4.671e+2
 #       -Range:  0-200
 
 Li2UO4
        Li2UO4 + 4 H+ = UO2+2 + 2 H2O + 2 Li+
         log_k 27.8421
-	-delta_H -179.384 kJ/mol # Calculated enthalpy of reaction Li2UO4
-#	Enthalpy of formation:	-1968.2 kJ/mol
+          -delta_H -179.384 kJ/mol # Calculated enthalpy of reaction Li2UO4
+#         Enthalpy of formation:        -1968.2 kJ/mol
         -analytic -1.447e+2 -1.2024e-2 1.4899e+4 5.0984e+1 2.5306e+2
 #       -Range:  0-200
 
 LiUO2AsO4
        LiUO2AsO4 + 2 H+ = H2AsO4- + Li+ + UO2+2
         log_k -0.7862
-	-delta_H 0 # Not possible to calculate enthalpy of reaction LiUO2AsO4
-#	Enthalpy of formation:	0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction LiUO2AsO4
+#         Enthalpy of formation:        0 kcal/mol
 
 Lime
         CaO + 2 H+ = Ca+2 + H2O
         log_k 32.5761
-	-delta_H -193.832 kJ/mol # Calculated enthalpy of reaction Lime
-#	Enthalpy of formation:	-151.79 kcal/mol
+          -delta_H -193.832 kJ/mol # Calculated enthalpy of reaction Lime
+#         Enthalpy of formation:        -151.79 kcal/mol
         -analytic -7.2686e+1 -1.7654e-2 1.2199e+4 2.8128e+1 1.9037e+2
 #       -Range:  0-300
 
 Linnaeite
         Co3S4 + 4 H+ = Co+2 + 2 Co+3 + 4 HS-
         log_k -106.9017
-	-delta_H 420.534 kJ/mol # Calculated enthalpy of reaction Linnaeite
-#	Enthalpy of formation:	-85.81 kcal/mol
+          -delta_H 420.534 kJ/mol # Calculated enthalpy of reaction Linnaeite
+#         Enthalpy of formation:        -85.81 kcal/mol
         -analytic -6.0034e+2 -2.0179e-1 -9.2145e+3 2.3618e+2 -1.4361e+2
 #       -Range:  0-300
 
 Litharge
         PbO + 2 H+ = H2O + Pb+2
         log_k 12.6388
-	-delta_H -65.9118 kJ/mol # Calculated enthalpy of reaction Litharge
-#	Enthalpy of formation:	-219.006 kJ/mol
+          -delta_H -65.9118 kJ/mol # Calculated enthalpy of reaction Litharge
+#         Enthalpy of formation:        -219.006 kJ/mol
         -analytic -1.8683e+1 -2.0211e-3 4.1876e+3 7.2239e+0 7.1118e+1
 #       -Range:  0-200
 
 Lopezite
         K2Cr2O7 + H2O = 2 CrO4-2 + 2 H+ + 2 K+
         log_k -17.4366
-	-delta_H 81.9227 kJ/mol # Calculated enthalpy of reaction Lopezite
-#	Enthalpy of formation:	-493.003 kcal/mol
+          -delta_H 81.9227 kJ/mol # Calculated enthalpy of reaction Lopezite
+#         Enthalpy of formation:        -493.003 kcal/mol
         -analytic 7.8359e+1 -2.2908e-2 -9.3812e+3 -2.3245e+1 -1.5933e+2
 #       -Range:  0-200
 
 Lu
        Lu + 3 H+ + 0.75 O2 = Lu+3 + 1.5 H2O
         log_k 181.3437
-	-delta_H -1122.15 kJ/mol # Calculated enthalpy of reaction Lu
-#	Enthalpy of formation:	0 kJ/mol
+          -delta_H -1122.15 kJ/mol # Calculated enthalpy of reaction Lu
+#         Enthalpy of formation:        0 kJ/mol
         -analytic -6.895e+1 -2.8643e-2 5.9209e+4 2.4332e+1 9.2392e+2
 #       -Range:  0-300
 
 Lu(OH)3
        Lu(OH)3 + 3 H+ = Lu+3 + 3 H2O
         log_k 14.4852
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Lu(OH)3
-#	Enthalpy of formation:	0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Lu(OH)3
+#         Enthalpy of formation:        0 kcal/mol
 
 Lu(OH)3(am)
        Lu(OH)3 + 3 H+ = Lu+3 + 3 H2O
         log_k 18.9852
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Lu(OH)3(am)
-#	Enthalpy of formation:	0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Lu(OH)3(am)
+#         Enthalpy of formation:        0 kcal/mol
 
 Lu2(CO3)3
        Lu2(CO3)3 + 3 H+ = 2 Lu+3 + 3 HCO3-
         log_k -2.0136
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Lu2(CO3)3
-#	Enthalpy of formation:	0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Lu2(CO3)3
+#         Enthalpy of formation:        0 kcal/mol
 
 Lu2O3
        Lu2O3 + 6 H+ = 2 Lu+3 + 3 H2O
         log_k 45
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Lu2O3
-#	Enthalpy of formation:	0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Lu2O3
+#         Enthalpy of formation:        0 kcal/mol
 
 LuF3:.5H2O
        LuF3:.5H2O = 0.5 H2O + Lu+3 + 3 F-
         log_k -15.9
-	-delta_H 0 # Not possible to calculate enthalpy of reaction LuF3:.5H2O
-#	Enthalpy of formation:	0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction LuF3:.5H2O
+#         Enthalpy of formation:        0 kcal/mol
 
 LuPO4:10H2O
        LuPO4:10H2O + H+ = HPO4-2 + Lu+3 + 10 H2O
         log_k -11.6782
-	-delta_H 0 # Not possible to calculate enthalpy of reaction LuPO4:10H2O
-#	Enthalpy of formation:	0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction LuPO4:10H2O
+#         Enthalpy of formation:        0 kcal/mol
 
 Magnesiochromite
         MgCr2O4 + 8 H+ = Mg+2 + 2 Cr+3 + 4 H2O
         log_k 21.6927
-	-delta_H -302.689 kJ/mol # Calculated enthalpy of reaction Magnesiochromite
-#	Enthalpy of formation:	-1783.6 kJ/mol
+          -delta_H -302.689 kJ/mol # Calculated enthalpy of reaction Magnesiochromite
+#         Enthalpy of formation:        -1783.6 kJ/mol
         -analytic -1.7376e+2 -8.7429e-3 2.16e+4 5.0762e+1 3.6685e+2
 #       -Range:  0-200
 
 Magnesite
         MgCO3 + H+ = HCO3- + Mg+2
         log_k 2.2936
-	-delta_H -44.4968 kJ/mol # Calculated enthalpy of reaction Magnesite
-#	Enthalpy of formation:	-265.63 kcal/mol
+          -delta_H -44.4968 kJ/mol # Calculated enthalpy of reaction Magnesite
+#         Enthalpy of formation:        -265.63 kcal/mol
         -analytic -1.6665e+2 -4.9469e-2 6.4344e+3 6.5506e+1 1.0045e+2
 #       -Range:  0-300
 
 Magnetite
         Fe3O4 + 8 H+ = Fe+2 + 2 Fe+3 + 4 H2O
         log_k 10.4724
-	-delta_H -216.597 kJ/mol # Calculated enthalpy of reaction Magnetite
-#	Enthalpy of formation:	-267.25 kcal/mol
+          -delta_H -216.597 kJ/mol # Calculated enthalpy of reaction Magnetite
+#         Enthalpy of formation:        -267.25 kcal/mol
         -analytic -3.051e+2 -7.9919e-2 1.8709e+4 1.1178e+2 2.9203e+2
 #       -Range:  0-300
 
 Malachite
         Cu2CO3(OH)2 + 3 H+ = HCO3- + 2 Cu+2 + 2 H2O
         log_k 5.9399
-	-delta_H -76.2827 kJ/mol # Calculated enthalpy of reaction Malachite
-#	Enthalpy of formation:	-251.9 kcal/mol
+          -delta_H -76.2827 kJ/mol # Calculated enthalpy of reaction Malachite
+#         Enthalpy of formation:        -251.9 kcal/mol
         -analytic -2.7189e+2 -6.9454e-2 1.1451e+4 1.0511e+2 1.7877e+2
 #       -Range:  0-300
 
 Manganite
         MnO(OH) + 3 H+ = Mn+3 + 2 H2O
         log_k -0.1646
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Manganite
-#	Enthalpy of formation:	0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Manganite
+#         Enthalpy of formation:        0 kcal/mol
 
 Manganosite
         MnO + 2 H+ = H2O + Mn+2
         log_k 17.924
-	-delta_H -121.215 kJ/mol # Calculated enthalpy of reaction Manganosite
-#	Enthalpy of formation:	-92.07 kcal/mol
+          -delta_H -121.215 kJ/mol # Calculated enthalpy of reaction Manganosite
+#         Enthalpy of formation:        -92.07 kcal/mol
         -analytic -8.4114e+1 -1.849e-2 8.7792e+3 3.1561e+1 1.3702e+2
 #       -Range:  0-300
 
 Margarite
         CaAl4Si2O10(OH)2 + 14 H+ = Ca+2 + 2 SiO2 + 4 Al+3 + 8 H2O
         log_k 41.0658
-	-delta_H -522.192 kJ/mol # Calculated enthalpy of reaction Margarite
-#	Enthalpy of formation:	-1485.8 kcal/mol
+          -delta_H -522.192 kJ/mol # Calculated enthalpy of reaction Margarite
+#         Enthalpy of formation:        -1485.8 kcal/mol
         -analytic -2.3138e+2 -8.2788e-2 3.0154e+4 7.9148e+1 4.706e+2
 #       -Range:  0-300
 
 Massicot
         PbO + 2 H+ = H2O + Pb+2
         log_k 12.821
-	-delta_H -67.6078 kJ/mol # Calculated enthalpy of reaction Massicot
-#	Enthalpy of formation:	-217.31 kJ/mol
+          -delta_H -67.6078 kJ/mol # Calculated enthalpy of reaction Massicot
+#         Enthalpy of formation:        -217.31 kJ/mol
         -analytic -1.8738e+1 -2.0125e-3 4.2739e+3 7.2018e+0 7.2584e+1
 #       -Range:  0-200
 
 Matlockite
         PbFCl = Cl- + F- + Pb+2
         log_k -9.43
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Matlockite
-#	Enthalpy of formation:	0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Matlockite
+#         Enthalpy of formation:        0 kcal/mol
 
 Maximum_Microcline
         KAlSi3O8 + 4 H+ = Al+3 + K+ + 2 H2O + 3 SiO2
         log_k -0.2753
-	-delta_H -23.9408 kJ/mol # Calculated enthalpy of reaction Maximum_Microcline
-#	Enthalpy of formation:	-949.188 kcal/mol
+          -delta_H -23.9408 kJ/mol # Calculated enthalpy of reaction Maximum_Microcline
+#         Enthalpy of formation:        -949.188 kcal/mol
         -analytic -9.4387e+0 1.3561e-2 1.2656e+4 -7.4925e+0 -1.6795e+6
 #       -Range:  0-300
 
 Mayenite
         Ca12Al14O33 + 66 H+ = 12 Ca+2 + 14 Al+3 + 33 H2O
         log_k 494.2199
-	-delta_H -4056.77 kJ/mol # Calculated enthalpy of reaction Mayenite
-#	Enthalpy of formation:	-4644 kcal/mol
+          -delta_H -4056.77 kJ/mol # Calculated enthalpy of reaction Mayenite
+#         Enthalpy of formation:        -4644 kcal/mol
         -analytic -1.4778e+3 -2.9898e-1 2.4918e+5 4.9518e+2 4.2319e+3
 #       -Range:  0-200
 
 Melanterite
         FeSO4:7H2O = Fe+2 + SO4-2 + 7 H2O
         log_k -2.349
-	-delta_H 11.7509 kJ/mol # Calculated enthalpy of reaction Melanterite
-#	Enthalpy of formation:	-3014.48 kJ/mol
+          -delta_H 11.7509 kJ/mol # Calculated enthalpy of reaction Melanterite
+#         Enthalpy of formation:        -3014.48 kJ/mol
         -analytic -2.623e+2 -7.2469e-2 6.5854e+3 1.0484e+2 1.0284e+2
 #       -Range:  0-300
 
 Mercallite
         KHSO4 = H+ + K+ + SO4-2
         log_k -1.4389
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Mercallite
-#	Enthalpy of formation:	0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Mercallite
+#         Enthalpy of formation:        0 kcal/mol
 
 Merwinite
         MgCa3(SiO4)2 + 8 H+ = Mg+2 + 2 SiO2 + 3 Ca+2 + 4 H2O
         log_k 68.514
-	-delta_H -430.069 kJ/mol # Calculated enthalpy of reaction Merwinite
-#	Enthalpy of formation:	-1090.8 kcal/mol
+          -delta_H -430.069 kJ/mol # Calculated enthalpy of reaction Merwinite
+#         Enthalpy of formation:        -1090.8 kcal/mol
         -analytic -2.2524e+2 -4.2525e-2 3.5619e+4 7.9984e+1 -9.8259e+5
 #       -Range:  0-300
 
 Mesolite
         Na.676Ca.657Al1.99Si3.01O10:2.647H2O + 7.96 H+ = 0.657 Ca+2 + 0.676 Na+ + 1.99 Al+3 + 3.01 SiO2 + 6.627 H2O
         log_k 13.6191
-	-delta_H -179.744 kJ/mol # Calculated enthalpy of reaction Mesolite
-#	Enthalpy of formation:	-5947.05 kJ/mol
+          -delta_H -179.744 kJ/mol # Calculated enthalpy of reaction Mesolite
+#         Enthalpy of formation:        -5947.05 kJ/mol
         -analytic 7.1993e+0 5.9356e-3 1.4717e+4 -1.3627e+1 -9.8863e+5
 #       -Range:  0-300
 
 Metacinnabar
         HgS + H+ = HS- + Hg+2
         log_k -38.5979
-	-delta_H 203.426 kJ/mol # Calculated enthalpy of reaction Metacinnabar
-#	Enthalpy of formation:	-11.8 kcal/mol
+          -delta_H 203.426 kJ/mol # Calculated enthalpy of reaction Metacinnabar
+#         Enthalpy of formation:        -11.8 kcal/mol
         -analytic -1.5399e+2 -4.674e-2 -6.7875e+3 6.1456e+1 -1.0587e+2
 #       -Range:  0-300
 
 Mg
        Mg + 2 H+ + 0.5 O2 = H2O + Mg+2
         log_k 122.5365
-	-delta_H -745.731 kJ/mol # Calculated enthalpy of reaction Mg
-#	Enthalpy of formation:	0 kJ/mol
+          -delta_H -745.731 kJ/mol # Calculated enthalpy of reaction Mg
+#         Enthalpy of formation:        0 kJ/mol
         -analytic -6.5988e+1 -1.9356e-2 4.0318e+4 2.3862e+1 6.2914e+2
 #       -Range:  0-300
 
 Mg1.25SO4(OH)0.5:0.5H2O
        Mg1.25SO4(OH)0.5:0.5H2O + 0.5 H+ = H2O + SO4-2 + 1.25 Mg+2
         log_k 5.26
-	-delta_H -97.1054 kJ/mol # Calculated enthalpy of reaction Mg1.25SO4(OH)0.5:0.5H2O
-#	Enthalpy of formation:	-401.717 kcal/mol
+          -delta_H -97.1054 kJ/mol # Calculated enthalpy of reaction Mg1.25SO4(OH)0.5:0.5H2O
+#         Enthalpy of formation:        -401.717 kcal/mol
         -analytic -2.6791e+2 -8.7078e-2 1.109e+4 1.0583e+2 1.7312e+2
 #       -Range:  0-300
 
 Mg1.5SO4(OH)
        Mg1.5SO4(OH) + H+ = H2O + SO4-2 + 1.5 Mg+2
         log_k 9.2551
-	-delta_H -125.832 kJ/mol # Calculated enthalpy of reaction Mg1.5SO4(OH)
-#	Enthalpy of formation:	-422.693 kcal/mol
+          -delta_H -125.832 kJ/mol # Calculated enthalpy of reaction Mg1.5SO4(OH)
+#         Enthalpy of formation:        -422.693 kcal/mol
         -analytic -2.8698e+2 -9.197e-2 1.3088e+4 1.1304e+2 2.0432e+2
 #       -Range:  0-300
 
 Mg2V2O7
        Mg2V2O7 + H2O = 2 H+ + 2 Mg+2 + 2 VO4-3
         log_k -30.9025
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Mg2V2O7
-#	Enthalpy of formation:	-2836.23 kJ/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Mg2V2O7
+#         Enthalpy of formation:        -2836.23 kJ/mol
 
 MgBr2
        MgBr2 = Mg+2 + 2 Br-
         log_k 28.5302
-	-delta_H -190.15 kJ/mol # Calculated enthalpy of reaction MgBr2
-#	Enthalpy of formation:	-124 kcal/mol
+          -delta_H -190.15 kJ/mol # Calculated enthalpy of reaction MgBr2
+#         Enthalpy of formation:        -124 kcal/mol
         -analytic -2.1245e+2 -7.6168e-2 1.4466e+4 8.694e+1 2.2579e+2
 #       -Range:  0-300
 
 MgBr2:6H2O
        MgBr2:6H2O = Mg+2 + 2 Br- + 6 H2O
         log_k 5.1656
-	-delta_H -14.2682 kJ/mol # Calculated enthalpy of reaction MgBr2:6H2O
-#	Enthalpy of formation:	-2409.73 kJ/mol
+          -delta_H -14.2682 kJ/mol # Calculated enthalpy of reaction MgBr2:6H2O
+#         Enthalpy of formation:        -2409.73 kJ/mol
         -analytic -1.3559e+2 -1.6479e-2 5.8571e+3 5.0924e+1 9.9508e+1
 #       -Range:  0-200
 
 MgCl2:2H2O
        MgCl2:2H2O = Mg+2 + 2 Cl- + 2 H2O
         log_k 12.7763
-	-delta_H -92.0895 kJ/mol # Calculated enthalpy of reaction MgCl2:2H2O
-#	Enthalpy of formation:	-1279.71 kJ/mol
+          -delta_H -92.0895 kJ/mol # Calculated enthalpy of reaction MgCl2:2H2O
+#         Enthalpy of formation:        -1279.71 kJ/mol
         -analytic -2.5409e+2 -8.1413e-2 1.0941e+4 1.0281e+2 1.708e+2
 #       -Range:  0-300
 
 MgCl2:4H2O
        MgCl2:4H2O = Mg+2 + 2 Cl- + 4 H2O
         log_k 7.3581
-	-delta_H -44.4602 kJ/mol # Calculated enthalpy of reaction MgCl2:4H2O
-#	Enthalpy of formation:	-1899.01 kJ/mol
+          -delta_H -44.4602 kJ/mol # Calculated enthalpy of reaction MgCl2:4H2O
+#         Enthalpy of formation:        -1899.01 kJ/mol
         -analytic -2.7604e+2 -8.1648e-2 9.5501e+3 1.114e+2 1.491e+2
 #       -Range:  0-300
 
 MgCl2:H2O
        MgCl2:H2O = H2O + Mg+2 + 2 Cl-
         log_k 16.1187
-	-delta_H -119.326 kJ/mol # Calculated enthalpy of reaction MgCl2:H2O
-#	Enthalpy of formation:	-966.631 kJ/mol
+          -delta_H -119.326 kJ/mol # Calculated enthalpy of reaction MgCl2:H2O
+#         Enthalpy of formation:        -966.631 kJ/mol
         -analytic -2.4414e+2 -8.131e-2 1.1862e+4 9.8878e+1 1.8516e+2
 #       -Range:  0-300
 
 MgOHCl
        MgOHCl + H+ = Cl- + H2O + Mg+2
         log_k 15.9138
-	-delta_H -118.897 kJ/mol # Calculated enthalpy of reaction MgOHCl
-#	Enthalpy of formation:	-191.2 kcal/mol
+          -delta_H -118.897 kJ/mol # Calculated enthalpy of reaction MgOHCl
+#         Enthalpy of formation:        -191.2 kcal/mol
         -analytic -1.6614e+2 -4.9715e-2 1.0311e+4 6.5578e+1 1.6093e+2
 #       -Range:  0-300
 
 MgSO4
        MgSO4 = Mg+2 + SO4-2
         log_k 4.8781
-	-delta_H -90.6421 kJ/mol # Calculated enthalpy of reaction MgSO4
-#	Enthalpy of formation:	-1284.92 kJ/mol
+          -delta_H -90.6421 kJ/mol # Calculated enthalpy of reaction MgSO4
+#         Enthalpy of formation:        -1284.92 kJ/mol
         -analytic -2.2439e+2 -7.9688e-2 9.3058e+3 8.9622e+1 1.4527e+2
 #       -Range:  0-300
 
 MgSeO3
        MgSeO3 = Mg+2 + SeO3-2
         log_k 1.7191
-	-delta_H -74.9647 kJ/mol # Calculated enthalpy of reaction MgSeO3
-#	Enthalpy of formation:	-215.15 kcal/mol
+          -delta_H -74.9647 kJ/mol # Calculated enthalpy of reaction MgSeO3
+#         Enthalpy of formation:        -215.15 kcal/mol
         -analytic -2.2593e+2 -8.1045e-2 8.4609e+3 9.0278e+1 1.3209e+2
 #       -Range:  0-300
 
 MgSeO3:6H2O
        MgSeO3:6H2O = Mg+2 + SeO3-2 + 6 H2O
         log_k -3.4222
-	-delta_H 11.7236 kJ/mol # Calculated enthalpy of reaction MgSeO3:6H2O
-#	Enthalpy of formation:	-645.771 kcal/mol
+          -delta_H 11.7236 kJ/mol # Calculated enthalpy of reaction MgSeO3:6H2O
+#         Enthalpy of formation:        -645.771 kcal/mol
         -analytic -1.2807e+2 -1.5418e-2 4.0565e+3 4.6728e+1 6.8929e+1
 #       -Range:  0-200
 
 MgUO4
        MgUO4 + 4 H+ = Mg+2 + UO2+2 + 2 H2O
         log_k 23.0023
-	-delta_H -199.336 kJ/mol # Calculated enthalpy of reaction MgUO4
-#	Enthalpy of formation:	-1857.3 kJ/mol
+          -delta_H -199.336 kJ/mol # Calculated enthalpy of reaction MgUO4
+#         Enthalpy of formation:        -1857.3 kJ/mol
         -analytic -9.9954e+1 -2.0142e-2 1.3078e+4 3.4386e+1 2.041e+2
 #       -Range:  0-300
 
 MgV2O6
        MgV2O6 + 2 H2O = Mg+2 + 2 VO4-3 + 4 H+
         log_k -45.8458
-	-delta_H 0 # Not possible to calculate enthalpy of reaction MgV2O6
-#	Enthalpy of formation:	-2201.88 kJ/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction MgV2O6
+#         Enthalpy of formation:        -2201.88 kJ/mol
 
 Millerite
         NiS + H+ = HS- + Ni+2
         log_k -8.0345
-	-delta_H 12.089 kJ/mol # Calculated enthalpy of reaction Millerite
-#	Enthalpy of formation:	-82.171 kJ/mol
+          -delta_H 12.089 kJ/mol # Calculated enthalpy of reaction Millerite
+#         Enthalpy of formation:        -82.171 kJ/mol
         -analytic -1.4848e+2 -4.8834e-2 2.6981e+3 5.8976e+1 4.2145e+1
 #       -Range:  0-300
 
 Minium
         Pb3O4 + 8 H+ = Pb+4 + 2 Pb+2 + 4 H2O
         log_k 16.2585
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Minium
-#	Enthalpy of formation:	-718.493 kJ/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Minium
+#         Enthalpy of formation:        -718.493 kJ/mol
 
 Minnesotaite
         Fe3Si4O10(OH)2 + 6 H+ = 3 Fe+2 + 4 H2O + 4 SiO2
         log_k 13.9805
-	-delta_H -105.211 kJ/mol # Calculated enthalpy of reaction Minnesotaite
-#	Enthalpy of formation:	-1153.37 kcal/mol
+          -delta_H -105.211 kJ/mol # Calculated enthalpy of reaction Minnesotaite
+#         Enthalpy of formation:        -1153.37 kcal/mol
         -analytic -1.8812e+1 1.7261e-2 1.9804e+4 -6.441e+0 -2.0433e+6
 #       -Range:  0-300
 
 Mirabilite
         Na2SO4:10H2O = SO4-2 + 2 Na+ + 10 H2O
         log_k -1.1398
-	-delta_H 79.4128 kJ/mol # Calculated enthalpy of reaction Mirabilite
-#	Enthalpy of formation:	-4328 kJ/mol
+          -delta_H 79.4128 kJ/mol # Calculated enthalpy of reaction Mirabilite
+#         Enthalpy of formation:        -4328 kJ/mol
         -analytic -2.1877e+2 -3.6692e-3 5.9214e+3 8.0361e+1 1.0063e+2
 #       -Range:  0-200
 
 Misenite
         K8H6(SO4)7 = 6 H+ + 7 SO4-2 + 8 K+
         log_k -11.0757
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Misenite
-#	Enthalpy of formation:	0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Misenite
+#         Enthalpy of formation:        0 kcal/mol
 
 Mn
        Mn + 2 H+ + 0.5 O2 = H2O + Mn+2
         log_k 82.9505
-	-delta_H -500.369 kJ/mol # Calculated enthalpy of reaction Mn
-#	Enthalpy of formation:	0 kJ/mol
+          -delta_H -500.369 kJ/mol # Calculated enthalpy of reaction Mn
+#         Enthalpy of formation:        0 kJ/mol
         -analytic -6.5558e+1 -2.0429e-2 2.7571e+4 2.5098e+1 4.3024e+2
 #       -Range:  0-300
 
 Mn(OH)2(am)
        Mn(OH)2 + 2 H+ = Mn+2 + 2 H2O
         log_k 15.3102
-	-delta_H -97.1779 kJ/mol # Calculated enthalpy of reaction Mn(OH)2(am)
-#	Enthalpy of formation:	-695.096 kJ/mol
+          -delta_H -97.1779 kJ/mol # Calculated enthalpy of reaction Mn(OH)2(am)
+#         Enthalpy of formation:        -695.096 kJ/mol
         -analytic -7.8518e+1 -7.5357e-3 8.0198e+3 2.7955e+1 1.3621e+2
 #       -Range:  0-200
 
 Mn(OH)3
        Mn(OH)3 + 3 H+ = Mn+3 + 3 H2O
         log_k 6.3412
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Mn(OH)3
-#	Enthalpy of formation:	0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Mn(OH)3
+#         Enthalpy of formation:        0 kcal/mol
 
 Mn3(PO4)2
        Mn3(PO4)2 + 2 H+ = 2 HPO4-2 + 3 Mn+2
         log_k 0.8167
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Mn3(PO4)2
-#	Enthalpy of formation:	0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Mn3(PO4)2
+#         Enthalpy of formation:        0 kcal/mol
 
 MnCl2:2H2O
        MnCl2:2H2O = Mn+2 + 2 Cl- + 2 H2O
         log_k 4.0067
-	-delta_H -34.4222 kJ/mol # Calculated enthalpy of reaction MnCl2:2H2O
-#	Enthalpy of formation:	-1092.01 kJ/mol
+          -delta_H -34.4222 kJ/mol # Calculated enthalpy of reaction MnCl2:2H2O
+#         Enthalpy of formation:        -1092.01 kJ/mol
         -analytic -6.2823e+1 -2.3959e-2 2.9931e+3 2.5834e+1 5.085e+1
 #       -Range:  0-200
 
 MnCl2:4H2O
        MnCl2:4H2O = Mn+2 + 2 Cl- + 4 H2O
         log_k 2.7563
-	-delta_H -10.7019 kJ/mol # Calculated enthalpy of reaction MnCl2:4H2O
-#	Enthalpy of formation:	-1687.41 kJ/mol
+          -delta_H -10.7019 kJ/mol # Calculated enthalpy of reaction MnCl2:4H2O
+#         Enthalpy of formation:        -1687.41 kJ/mol
         -analytic -1.1049e+2 -2.3376e-2 4.0458e+3 4.3097e+1 6.8742e+1
 #       -Range:  0-200
 
 MnCl2:H2O
        MnCl2:H2O = H2O + Mn+2 + 2 Cl-
         log_k 5.5517
-	-delta_H -50.8019 kJ/mol # Calculated enthalpy of reaction MnCl2:H2O
-#	Enthalpy of formation:	-789.793 kJ/mol
+          -delta_H -50.8019 kJ/mol # Calculated enthalpy of reaction MnCl2:H2O
+#         Enthalpy of formation:        -789.793 kJ/mol
         -analytic -4.5051e+1 -2.5923e-2 2.8739e+3 1.9674e+1 4.8818e+1
 #       -Range:  0-200
 
 MnHPO4
        MnHPO4 = HPO4-2 + Mn+2
         log_k -12.947
-	-delta_H 0 # Not possible to calculate enthalpy of reaction MnHPO4
-#	Enthalpy of formation:	0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction MnHPO4
+#         Enthalpy of formation:        0 kcal/mol
 
 MnO2(gamma)
        MnO2 = 0.5 Mn+2 + 0.5 MnO4-2
         log_k -16.1261
-	-delta_H 0 # Not possible to calculate enthalpy of reaction MnO2(gamma)
-#	Enthalpy of formation:	0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction MnO2(gamma)
+#         Enthalpy of formation:        0 kcal/mol
 
 MnSO4
        MnSO4 = Mn+2 + SO4-2
         log_k 2.6561
-	-delta_H -64.8718 kJ/mol # Calculated enthalpy of reaction MnSO4
-#	Enthalpy of formation:	-1065.33 kJ/mol
+          -delta_H -64.8718 kJ/mol # Calculated enthalpy of reaction MnSO4
+#         Enthalpy of formation:        -1065.33 kJ/mol
         -analytic -2.3088e+2 -8.2694e-2 8.1653e+3 9.3256e+1 1.2748e+2
 #       -Range:  0-300
 
 MnSe
        MnSe = Mn+2 + Se-2
         log_k -10.6848
-	-delta_H 0 # Not possible to calculate enthalpy of reaction MnSe
-#	Enthalpy of formation:	-37 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction MnSe
+#         Enthalpy of formation:        -37 kcal/mol
         -analytic -5.996e+1 -1.5963e-2 1.2813e+3 2.0095e+1 2.001e+1
 #       -Range:  0-300
 
 MnSeO3
        MnSeO3 = Mn+2 + SeO3-2
         log_k -7.27
-	-delta_H 0 # Not possible to calculate enthalpy of reaction MnSeO3
-#	Enthalpy of formation:	0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction MnSeO3
+#         Enthalpy of formation:        0 kcal/mol
 
 MnSeO3:2H2O
        MnSeO3:2H2O = Mn+2 + SeO3-2 + 2 H2O
         log_k -6.3219
-	-delta_H 14.0792 kJ/mol # Calculated enthalpy of reaction MnSeO3:2H2O
-#	Enthalpy of formation:	-314.423 kcal/mol
+          -delta_H 14.0792 kJ/mol # Calculated enthalpy of reaction MnSeO3:2H2O
+#         Enthalpy of formation:        -314.423 kcal/mol
         -analytic -4.3625e+1 -2.0426e-2 -2.5368e+2 1.7876e+1 -4.2927e+0
 #       -Range:  0-200
 
 MnV2O6
        MnV2O6 + 2 H2O = Mn+2 + 2 VO4-3 + 4 H+
         log_k -52.0751
-	-delta_H 0 # Not possible to calculate enthalpy of reaction MnV2O6
-#	Enthalpy of formation:	-447.9 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction MnV2O6
+#         Enthalpy of formation:        -447.9 kcal/mol
 
 Mo
        Mo + 1.5 O2 + H2O = MoO4-2 + 2 H+
         log_k 109.323
-	-delta_H -693.845 kJ/mol # Calculated enthalpy of reaction Mo
-#	Enthalpy of formation:	0 kJ/mol
+          -delta_H -693.845 kJ/mol # Calculated enthalpy of reaction Mo
+#         Enthalpy of formation:        0 kJ/mol
         -analytic -2.0021e+2 -8.3006e-2 4.1629e+4 8.0219e+1 -3.457e+5
 #       -Range:  0-300
 
 MoSe2
        MoSe2 + 3 H2O + 0.5 O2 = MoO4-2 + 2 Se-2 + 6 H+
         log_k -55.1079
-	-delta_H 0 # Not possible to calculate enthalpy of reaction MoSe2
-#	Enthalpy of formation:	-47 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction MoSe2
+#         Enthalpy of formation:        -47 kcal/mol
         -analytic 1.3882e+2 -1.859e-3 -1.7231e+4 -5.4797e+1 -2.9265e+2
 #       -Range:  0-200
 
 Modderite
         CoAs + 3 H+ = AsH3 + Co+3
         log_k -49.5512
-	-delta_H 189.016 kJ/mol # Calculated enthalpy of reaction Modderite
-#	Enthalpy of formation:	-12.208 kcal/mol
+          -delta_H 189.016 kJ/mol # Calculated enthalpy of reaction Modderite
+#         Enthalpy of formation:        -12.208 kcal/mol
 
 Molysite
         FeCl3 = Fe+3 + 3 Cl-
         log_k 13.5517
-	-delta_H -151.579 kJ/mol # Calculated enthalpy of reaction Molysite
-#	Enthalpy of formation:	-399.24 kJ/mol
+          -delta_H -151.579 kJ/mol # Calculated enthalpy of reaction Molysite
+#         Enthalpy of formation:        -399.24 kJ/mol
         -analytic -3.181e+2 -1.2357e-1 1.386e+4 1.301e+2 2.1637e+2
 #       -Range:  0-300
 
 Monohydrocalcite
         CaCO3:H2O + H+ = Ca+2 + H2O + HCO3-
         log_k 2.6824
-	-delta_H -20.5648 kJ/mol # Calculated enthalpy of reaction Monohydrocalcite
-#	Enthalpy of formation:	-1498.29 kJ/mol
+          -delta_H -20.5648 kJ/mol # Calculated enthalpy of reaction Monohydrocalcite
+#         Enthalpy of formation:        -1498.29 kJ/mol
         -analytic -7.2614e+1 -1.7217e-2 3.185e+3 2.8185e+1 5.4111e+1
 #       -Range:  0-200
 
 Monteponite
         CdO + 2 H+ = Cd+2 + H2O
         log_k 15.0972
-	-delta_H -103.386 kJ/mol # Calculated enthalpy of reaction Monteponite
-#	Enthalpy of formation:	-258.35 kJ/mol
+          -delta_H -103.386 kJ/mol # Calculated enthalpy of reaction Monteponite
+#         Enthalpy of formation:        -258.35 kJ/mol
         -analytic -5.0057e+1 -6.3629e-3 7.0898e+3 1.7486e+1 1.2041e+2
 #       -Range:  0-200
 
 Monticellite
         CaMgSiO4 + 4 H+ = Ca+2 + Mg+2 + SiO2 + 2 H2O
         log_k 29.5852
-	-delta_H -195.711 kJ/mol # Calculated enthalpy of reaction Monticellite
-#	Enthalpy of formation:	-540.8 kcal/mol
+          -delta_H -195.711 kJ/mol # Calculated enthalpy of reaction Monticellite
+#         Enthalpy of formation:        -540.8 kcal/mol
         -analytic 1.573e+1 -3.5567e-3 9.0789e+3 -6.3007e+0 1.4166e+2
 #       -Range:  0-300
 
 Montmor-Ca
         Ca.165Mg.33Al1.67Si4O10(OH)2 + 6 H+ = 0.165 Ca+2 + 0.33 Mg+2 + 1.67 Al+3 + 4 H2O + 4 SiO2
         log_k 2.4952
-	-delta_H -100.154 kJ/mol # Calculated enthalpy of reaction Montmor-Ca
-#	Enthalpy of formation:	-1361.5 kcal/mol
+          -delta_H -100.154 kJ/mol # Calculated enthalpy of reaction Montmor-Ca
+#         Enthalpy of formation:        -1361.5 kcal/mol
         -analytic 6.0725e+0 1.0644e-2 1.6024e+4 -1.6334e+1 -1.7982e+6
 #       -Range:  0-300
 
 Montmor-Cs
         Cs.33Mg.33Al1.67Si4O10(OH)2 + 6 H+ = 0.33 Cs+ + 0.33 Mg+2 + 1.67 Al+3 + 4 H2O + 4 SiO2
         log_k 1.9913
-	-delta_H -87.2259 kJ/mol # Calculated enthalpy of reaction Montmor-Cs
-#	Enthalpy of formation:	-1363.52 kcal/mol
+          -delta_H -87.2259 kJ/mol # Calculated enthalpy of reaction Montmor-Cs
+#         Enthalpy of formation:        -1363.52 kcal/mol
         -analytic 9.9136e+0 1.2496e-2 1.565e+4 -1.7601e+1 -1.8434e+6
 #       -Range:  0-300
 
 Montmor-K
         K.33Mg.33Al1.67Si4O10(OH)2 + 6 H+ = 0.33 K+ + 0.33 Mg+2 + 1.67 Al+3 + 4 H2O + 4 SiO2
         log_k 2.1423
-	-delta_H -88.184 kJ/mol # Calculated enthalpy of reaction Montmor-K
-#	Enthalpy of formation:	-1362.83 kcal/mol
+          -delta_H -88.184 kJ/mol # Calculated enthalpy of reaction Montmor-K
+#         Enthalpy of formation:        -1362.83 kcal/mol
         -analytic 8.4757e+0 1.1219e-2 1.5654e+4 -1.6833e+1 -1.8386e+6
 #       -Range:  0-300
 
 Montmor-Mg
         Mg.495Al1.67Si4O10(OH)2 + 6 H+ = 0.495 Mg+2 + 1.67 Al+3 + 4 H2O + 4 SiO2
         log_k 2.3879
-	-delta_H -102.608 kJ/mol # Calculated enthalpy of reaction Montmor-Mg
-#	Enthalpy of formation:	-1357.87 kcal/mol
+          -delta_H -102.608 kJ/mol # Calculated enthalpy of reaction Montmor-Mg
+#         Enthalpy of formation:        -1357.87 kcal/mol
         -analytic -6.8505e+0 9.071e-3 1.6817e+4 -1.1887e+1 -1.8323e+6
 #       -Range:  0-300
 
 Montmor-Na
         Na.33Mg.33Al1.67Si4O10(OH)2 + 6 H+ = 0.33 Mg+2 + 0.33 Na+ + 1.67 Al+3 + 4 H2O + 4 SiO2
         log_k 2.4844
-	-delta_H -93.2165 kJ/mol # Calculated enthalpy of reaction Montmor-Na
-#	Enthalpy of formation:	-1360.69 kcal/mol
+          -delta_H -93.2165 kJ/mol # Calculated enthalpy of reaction Montmor-Na
+#         Enthalpy of formation:        -1360.69 kcal/mol
         -analytic 1.9601e+0 1.1342e-2 1.6051e+4 -1.4718e+1 -1.816e+6
 #       -Range:  0-300
 
 Montroydite
         HgO + 2 H+ = H2O + Hg+2
         log_k 2.4486
-	-delta_H -24.885 kJ/mol # Calculated enthalpy of reaction Montroydite
-#	Enthalpy of formation:	-90.79 kJ/mol
+          -delta_H -24.885 kJ/mol # Calculated enthalpy of reaction Montroydite
+#         Enthalpy of formation:        -90.79 kJ/mol
         -analytic -8.7302e+1 -1.7618e-2 4.0086e+3 3.2957e+1 6.2576e+1
 #       -Range:  0-300
 
 Mordenite
         Ca.2895Na.361Al.94Si5.06O12:3.468H2O + 3.76 H+ = 0.2895 Ca+2 + 0.361 Na+ + 0.94 Al+3 + 5.06 SiO2 + 5.348 H2O
         log_k -5.1969
-	-delta_H 16.7517 kJ/mol # Calculated enthalpy of reaction Mordenite
-#	Enthalpy of formation:	-6736.64 kJ/mol
+          -delta_H 16.7517 kJ/mol # Calculated enthalpy of reaction Mordenite
+#         Enthalpy of formation:        -6736.64 kJ/mol
         -analytic -5.4675e+1 3.2513e-2 2.3412e+4 -1.0419e+0 -3.2292e+6
 #       -Range:  0-300
 
 Mordenite-dehy
         Ca.2895Na.361Al.94Si5.06O12 + 3.76 H+ = 0.2895 Ca+2 + 0.361 Na+ + 0.94 Al+3 + 1.88 H2O + 5.06 SiO2
         log_k 9.9318
-	-delta_H -86.159 kJ/mol # Calculated enthalpy of reaction Mordenite-dehy
-#	Enthalpy of formation:	-5642.44 kJ/mol
+          -delta_H -86.159 kJ/mol # Calculated enthalpy of reaction Mordenite-dehy
+#         Enthalpy of formation:        -5642.44 kJ/mol
         -analytic -5.0841e+1 2.5405e-2 2.7621e+4 -1.6331e+0 -3.1618e+6
 #       -Range:  0-300
 
 Morenosite
         NiSO4:7H2O = Ni+2 + SO4-2 + 7 H2O
         log_k -2.014
-	-delta_H 12.0185 kJ/mol # Calculated enthalpy of reaction Morenosite
-#	Enthalpy of formation:	-2976.46 kJ/mol
+          -delta_H 12.0185 kJ/mol # Calculated enthalpy of reaction Morenosite
+#         Enthalpy of formation:        -2976.46 kJ/mol
         -analytic -2.6654e+2 -7.2132e-2 6.7983e+3 1.0636e+2 1.0616e+2
 #       -Range:  0-300
 
 Muscovite
         KAl3Si3O10(OH)2 + 10 H+ = K+ + 3 Al+3 + 3 SiO2 + 6 H2O
         log_k 13.5858
-	-delta_H -243.224 kJ/mol # Calculated enthalpy of reaction Muscovite
-#	Enthalpy of formation:	-1427.41 kcal/mol
+          -delta_H -243.224 kJ/mol # Calculated enthalpy of reaction Muscovite
+#         Enthalpy of formation:        -1427.41 kcal/mol
         -analytic 3.3085e+1 -1.2425e-2 1.2477e+4 -2.0865e+1 -5.4692e+5
 #       -Range:  0-300
 
 NH4HSe
        NH4HSe = NH3 + Se-2 + 2 H+
         log_k -22.0531
-	-delta_H 0 # Not possible to calculate enthalpy of reaction NH4HSe
-#	Enthalpy of formation:	-133.041 kJ/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction NH4HSe
+#         Enthalpy of formation:        -133.041 kJ/mol
         -analytic -8.8685e+0 6.7342e-3 -5.3028e+3 1.0468e+0 -9.0046e+1
 #       -Range:  0-200
 Na
        Na + H+ + 0.25 O2 = 0.5 H2O + Na+
         log_k 67.3804
-	-delta_H -380.185 kJ/mol # Calculated enthalpy of reaction Na
-#	Enthalpy of formation:	0 kJ/mol
+          -delta_H -380.185 kJ/mol # Calculated enthalpy of reaction Na
+#         Enthalpy of formation:        0 kJ/mol
         -analytic -4.0458e+1 -8.7899e-3 2.1223e+4 1.5927e+1 -1.2715e+4
 #       -Range:  0-300
 
 Na2CO3
        Na2CO3 + H+ = HCO3- + 2 Na+
         log_k 11.1822
-	-delta_H -39.8526 kJ/mol # Calculated enthalpy of reaction Na2CO3
-#	Enthalpy of formation:	-1130.68 kJ/mol
+          -delta_H -39.8526 kJ/mol # Calculated enthalpy of reaction Na2CO3
+#         Enthalpy of formation:        -1130.68 kJ/mol
         -analytic -1.5495e+2 -4.3374e-2 6.4821e+3 6.3571e+1 1.0119e+2
 #       -Range:  0-300
 
 Na2CO3:7H2O
        Na2CO3:7H2O + H+ = HCO3- + 2 Na+ + 7 H2O
         log_k 9.9459
-	-delta_H 27.7881 kJ/mol # Calculated enthalpy of reaction Na2CO3:7H2O
-#	Enthalpy of formation:	-3199.19 kJ/mol
+          -delta_H 27.7881 kJ/mol # Calculated enthalpy of reaction Na2CO3:7H2O
+#         Enthalpy of formation:        -3199.19 kJ/mol
         -analytic -2.0593e+2 -3.4509e-3 8.1601e+3 7.6594e+1 1.3864e+2
 #       -Range:  0-200
 
 Na2Cr2O7
        Na2Cr2O7 + H2O = 2 CrO4-2 + 2 H+ + 2 Na+
         log_k -10.1597
-	-delta_H 21.9702 kJ/mol # Calculated enthalpy of reaction Na2Cr2O7
-#	Enthalpy of formation:	-473 kcal/mol
+          -delta_H 21.9702 kJ/mol # Calculated enthalpy of reaction Na2Cr2O7
+#         Enthalpy of formation:        -473 kcal/mol
         -analytic 4.4885e+1 -2.4919e-2 -5.0321e+3 -1.243e+1 -8.5468e+1
 #       -Range:  0-200
 
 Na2CrO4
        Na2CrO4 = CrO4-2 + 2 Na+
         log_k 2.9103
-	-delta_H -19.5225 kJ/mol # Calculated enthalpy of reaction Na2CrO4
-#	Enthalpy of formation:	-320.8 kcal/mol
+          -delta_H -19.5225 kJ/mol # Calculated enthalpy of reaction Na2CrO4
+#         Enthalpy of formation:        -320.8 kcal/mol
         -analytic 5.4985e+0 -9.9008e-3 1.051e+2 0e+0 0e+0
 #       -Range:  0-200
 
 Na2O
        Na2O + 2 H+ = H2O + 2 Na+
         log_k 67.4269
-	-delta_H -351.636 kJ/mol # Calculated enthalpy of reaction Na2O
-#	Enthalpy of formation:	-99.14 kcal/mol
+          -delta_H -351.636 kJ/mol # Calculated enthalpy of reaction Na2O
+#         Enthalpy of formation:        -99.14 kcal/mol
         -analytic -6.3585e+1 -8.4695e-3 2.0923e+4 2.5601e+1 3.2651e+2
 #       -Range:  0-300
 
 Na2Se
        Na2Se = Se-2 + 2 Na+
         log_k 11.8352
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Na2Se
-#	Enthalpy of formation:	-81.9 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Na2Se
+#         Enthalpy of formation:        -81.9 kcal/mol
         -analytic -6.007e+0 8.2821e-3 4.5816e+3 0e+0 0e+0
 #       -Range:  0-200
 
 Na2Se2
        Na2Se2 + H2O = 0.5 O2 + 2 H+ + 2 Na+ + 2 Se-2
         log_k -61.3466
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Na2Se2
-#	Enthalpy of formation:	-92.8 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Na2Se2
+#         Enthalpy of formation:        -92.8 kcal/mol
         -analytic -2.7836e+1 7.7035e-3 -1.504e+4 5.9131e+0 -2.5539e+2
 #       -Range:  0-200
 
 Na2SiO3
        Na2SiO3 + 2 H+ = H2O + SiO2 + 2 Na+
         log_k 22.2418
-	-delta_H -82.7093 kJ/mol # Calculated enthalpy of reaction Na2SiO3
-#	Enthalpy of formation:	-373.19 kcal/mol
+          -delta_H -82.7093 kJ/mol # Calculated enthalpy of reaction Na2SiO3
+#         Enthalpy of formation:        -373.19 kcal/mol
         -analytic -3.4928e+1 5.6905e-3 1.0284e+4 1.1197e+1 -6.0134e+5
 #       -Range:  0-300
 
 Na2U2O7
        Na2U2O7 + 6 H+ = 2 Na+ + 2 UO2+2 + 3 H2O
         log_k 22.5917
-	-delta_H -172.314 kJ/mol # Calculated enthalpy of reaction Na2U2O7
-#	Enthalpy of formation:	-3203.8 kJ/mol
+          -delta_H -172.314 kJ/mol # Calculated enthalpy of reaction Na2U2O7
+#         Enthalpy of formation:        -3203.8 kJ/mol
         -analytic -8.664e+1 -1.0903e-2 1.1841e+4 2.9406e+1 1.8479e+2
 #       -Range:  0-300
 
 Na2UO4(alpha)
        Na2UO4 + 4 H+ = UO2+2 + 2 H2O + 2 Na+
         log_k 30.0231
-	-delta_H -173.576 kJ/mol # Calculated enthalpy of reaction Na2UO4(alpha)
-#	Enthalpy of formation:	-1897.7 kJ/mol
+          -delta_H -173.576 kJ/mol # Calculated enthalpy of reaction Na2UO4(alpha)
+#         Enthalpy of formation:        -1897.7 kJ/mol
         -analytic -7.9767e+1 -1.0253e-2 1.1963e+4 2.9386e+1 1.8669e+2
 #       -Range:  0-300
 
 Na3H(SO4)2
        Na3H(SO4)2 = H+ + 2 SO4-2 + 3 Na+
         log_k -0.8906
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Na3H(SO4)2
-#	Enthalpy of formation:	0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Na3H(SO4)2
+#         Enthalpy of formation:        0 kcal/mol
 
 Na3UO4
        Na3UO4 + 4 H+ = UO2+ + 2 H2O + 3 Na+
         log_k 56.2574
-	-delta_H -293.703 kJ/mol # Calculated enthalpy of reaction Na3UO4
-#	Enthalpy of formation:	-2024 kJ/mol
+          -delta_H -293.703 kJ/mol # Calculated enthalpy of reaction Na3UO4
+#         Enthalpy of formation:        -2024 kJ/mol
         -analytic -9.6724e+1 -6.2485e-3 1.9469e+4 3.618e+1 3.0382e+2
 #       -Range:  0-300
 
 Na4Ca(SO4)3:2H2O
        Na4Ca(SO4)3:2H2O = Ca+2 + 2 H2O + 3 SO4-2 + 4 Na+
         log_k -5.8938
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Na4Ca(SO4)3:2H2O
-#	Enthalpy of formation:	0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Na4Ca(SO4)3:2H2O
+#         Enthalpy of formation:        0 kcal/mol
 
 Na4SiO4
        Na4SiO4 + 4 H+ = SiO2 + 2 H2O + 4 Na+
         log_k 70.6449
-	-delta_H -327.779 kJ/mol # Calculated enthalpy of reaction Na4SiO4
-#	Enthalpy of formation:	-497.8 kcal/mol
+          -delta_H -327.779 kJ/mol # Calculated enthalpy of reaction Na4SiO4
+#         Enthalpy of formation:        -497.8 kcal/mol
         -analytic -1.1969e+2 -6.5032e-3 2.6469e+4 4.4626e+1 -6.2007e+5
 #       -Range:  0-300
 
 Na4UO2(CO3)3
        Na4UO2(CO3)3 + 3 H+ = UO2+2 + 3 HCO3- + 4 Na+
         log_k 4.0395
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Na4UO2(CO3)3
-#	Enthalpy of formation:	0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Na4UO2(CO3)3
+#         Enthalpy of formation:        0 kcal/mol
 
 Na6Si2O7
        Na6Si2O7 + 6 H+ = 2 SiO2 + 3 H2O + 6 Na+
         log_k 101.6199
-	-delta_H -471.951 kJ/mol # Calculated enthalpy of reaction Na6Si2O7
-#	Enthalpy of formation:	-856.3 kcal/mol
+          -delta_H -471.951 kJ/mol # Calculated enthalpy of reaction Na6Si2O7
+#         Enthalpy of formation:        -856.3 kcal/mol
         -analytic -1.059e+2 4.5576e-3 3.683e+4 3.803e+1 -1.0276e+6
 #       -Range:  0-300
 
 NaBr
        NaBr = Br- + Na+
         log_k 2.9739
-	-delta_H -0.741032 kJ/mol # Calculated enthalpy of reaction NaBr
-#	Enthalpy of formation:	-361.062 kJ/mol
+          -delta_H -0.741032 kJ/mol # Calculated enthalpy of reaction NaBr
+#         Enthalpy of formation:        -361.062 kJ/mol
         -analytic -9.3227e+1 -3.278e-2 2.291e+3 3.9713e+1 3.5777e+1
 #       -Range:  0-300
 
 NaBr:2H2O
        NaBr:2H2O = Br- + Na+ + 2 H2O
         log_k 2.104
-	-delta_H 18.4883 kJ/mol # Calculated enthalpy of reaction NaBr:2H2O
-#	Enthalpy of formation:	-951.968 kJ/mol
+          -delta_H 18.4883 kJ/mol # Calculated enthalpy of reaction NaBr:2H2O
+#         Enthalpy of formation:        -951.968 kJ/mol
         -analytic -4.1855e+1 -4.617e-3 8.3883e+2 1.7182e+1 1.4259e+1
 #       -Range:  0-200
 
 NaFeO2
        NaFeO2 + 4 H+ = Fe+3 + Na+ + 2 H2O
         log_k 19.8899
-	-delta_H -163.339 kJ/mol # Calculated enthalpy of reaction NaFeO2
-#	Enthalpy of formation:	-698.218 kJ/mol
+          -delta_H -163.339 kJ/mol # Calculated enthalpy of reaction NaFeO2
+#         Enthalpy of formation:        -698.218 kJ/mol
         -analytic -7.0047e+1 -9.6226e-3 1.0647e+4 2.3071e+1 1.8082e+2
 #       -Range:  0-200
 
 NaNpO2CO3:3.5H2O
        NaNpO2CO3:3.5H2O + H+ = HCO3- + Na+ + NpO2+ + 3.5 H2O
         log_k -1.2342
-	-delta_H 27.0979 kJ/mol # Calculated enthalpy of reaction NaNpO2CO3:3.5H2O
-#	Enthalpy of formation:	-2935.76 kJ/mol
+          -delta_H 27.0979 kJ/mol # Calculated enthalpy of reaction NaNpO2CO3:3.5H2O
+#         Enthalpy of formation:        -2935.76 kJ/mol
         -analytic -1.4813e+2 -2.7355e-2 3.6537e+3 5.7701e+1 5.7055e+1
 #       -Range:  0-300
 
 NaTcO4
        NaTcO4 = Na+ + TcO4-
         log_k 1.5208
-	-delta_H 0 # Not possible to calculate enthalpy of reaction NaTcO4
-#	Enthalpy of formation:	0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction NaTcO4
+#         Enthalpy of formation:        0 kcal/mol
 
 NaUO3
        NaUO3 + 2 H+ = H2O + Na+ + UO2+
         log_k 8.3371
-	-delta_H -56.365 kJ/mol # Calculated enthalpy of reaction NaUO3
-#	Enthalpy of formation:	-1494.9 kJ/mol
+          -delta_H -56.365 kJ/mol # Calculated enthalpy of reaction NaUO3
+#         Enthalpy of formation:        -1494.9 kJ/mol
         -analytic -3.6363e+1 7.0505e-4 4.5359e+3 1.1828e+1 7.079e+1
 #       -Range:  0-300
 
 Nahcolite
         NaHCO3 = HCO3- + Na+
         log_k -0.1118
-	-delta_H 17.0247 kJ/mol # Calculated enthalpy of reaction Nahcolite
-#	Enthalpy of formation:	-226.4 kcal/mol
+          -delta_H 17.0247 kJ/mol # Calculated enthalpy of reaction Nahcolite
+#         Enthalpy of formation:        -226.4 kcal/mol
         -analytic -2.2282e+2 -5.9693e-2 5.4887e+3 8.9744e+1 8.5712e+1
 #       -Range:  0-300
 
 Nantokite
         CuCl = Cl- + Cu+
         log_k -6.7623
-	-delta_H 41.9296 kJ/mol # Calculated enthalpy of reaction Nantokite
-#	Enthalpy of formation:	-137.329 kJ/mol
+          -delta_H 41.9296 kJ/mol # Calculated enthalpy of reaction Nantokite
+#         Enthalpy of formation:        -137.329 kJ/mol
         -analytic -2.2442e+1 -1.1201e-2 -1.8709e+3 1.0221e+1 -3.1763e+1
 #       -Range:  0-200
 
 Natrolite
         Na2Al2Si3O10:2H2O + 8 H+ = 2 Al+3 + 2 Na+ + 3 SiO2 + 6 H2O
         log_k 18.5204
-	-delta_H -186.971 kJ/mol # Calculated enthalpy of reaction Natrolite
-#	Enthalpy of formation:	-5718.56 kJ/mol
+          -delta_H -186.971 kJ/mol # Calculated enthalpy of reaction Natrolite
+#         Enthalpy of formation:        -5718.56 kJ/mol
         -analytic -2.7712e+1 -2.7963e-3 1.6075e+4 1.5332e+0 -9.5765e+5
 #       -Range:  0-300
 
 Natron
         Na2CO3:10H2O + H+ = HCO3- + 2 Na+ + 10 H2O
         log_k 9.6102
-	-delta_H 50.4781 kJ/mol # Calculated enthalpy of reaction Natron
-#	Enthalpy of formation:	-4079.39 kJ/mol
+          -delta_H 50.4781 kJ/mol # Calculated enthalpy of reaction Natron
+#         Enthalpy of formation:        -4079.39 kJ/mol
         -analytic -1.9981e+2 -2.9247e-2 5.2937e+3 8.0973e+1 8.2662e+1
 #       -Range:  0-300
 
 Natrosilite
         Na2Si2O5 + 2 H+ = H2O + 2 Na+ + 2 SiO2
         log_k 18.1337
-	-delta_H -51.7686 kJ/mol # Calculated enthalpy of reaction Natrosilite
-#	Enthalpy of formation:	-590.36 kcal/mol
+          -delta_H -51.7686 kJ/mol # Calculated enthalpy of reaction Natrosilite
+#         Enthalpy of formation:        -590.36 kcal/mol
         -analytic -2.7628e+1 1.6865e-2 1.3302e+4 4.2356e+0 -1.2828e+6
 #       -Range:  0-300
 
 Naumannite
         Ag2Se = Se-2 + 2 Ag+
         log_k -57.4427
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Naumannite
-#	Enthalpy of formation:	-37.441 kJ/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Naumannite
+#         Enthalpy of formation:        -37.441 kJ/mol
         -analytic -5.3844e+1 -1.0965e-2 -1.4739e+4 1.9842e+1 -2.2998e+2
 #       -Range:  0-300
 
 Nd
        Nd + 3 H+ + 0.75 O2 = Nd+3 + 1.5 H2O
         log_k 182.2233
-	-delta_H -1116.29 kJ/mol # Calculated enthalpy of reaction Nd
-#	Enthalpy of formation:	0 kJ/mol
+          -delta_H -1116.29 kJ/mol # Calculated enthalpy of reaction Nd
+#         Enthalpy of formation:        0 kJ/mol
         -analytic -2.739e+2 -5.6545e-2 7.1502e+4 9.7969e+1 -8.2482e+5
 #       -Range:  0-300
 
 Nd(OH)3
        Nd(OH)3 + 3 H+ = Nd+3 + 3 H2O
         log_k 18.0852
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Nd(OH)3
-#	Enthalpy of formation:	0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Nd(OH)3
+#         Enthalpy of formation:        0 kcal/mol
 
 Nd(OH)3(am)
        Nd(OH)3 + 3 H+ = Nd+3 + 3 H2O
         log_k 20.4852
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Nd(OH)3(am)
-#	Enthalpy of formation:	0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Nd(OH)3(am)
+#         Enthalpy of formation:        0 kcal/mol
 
 Nd(OH)3(c)
        Nd(OH)3 + 3 H+ = Nd+3 + 3 H2O
         log_k 15.7852
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Nd(OH)3(c)
-#	Enthalpy of formation:	0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Nd(OH)3(c)
+#         Enthalpy of formation:        0 kcal/mol
 
 Nd2(CO3)3
        Nd2(CO3)3 + 3 H+ = 2 Nd+3 + 3 HCO3-
         log_k -3.6636
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Nd2(CO3)3
-#	Enthalpy of formation:	0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Nd2(CO3)3
+#         Enthalpy of formation:        0 kcal/mol
 
 Nd2O3
        Nd2O3 + 6 H+ = 2 Nd+3 + 3 H2O
         log_k 58.6
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Nd2O3
-#	Enthalpy of formation:	0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Nd2O3
+#         Enthalpy of formation:        0 kcal/mol
 
 NdF3:.5H2O
        NdF3:.5H2O = 0.5 H2O + Nd+3 + 3 F-
         log_k -18.6
-	-delta_H 0 # Not possible to calculate enthalpy of reaction NdF3:.5H2O
-#	Enthalpy of formation:	0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction NdF3:.5H2O
+#         Enthalpy of formation:        0 kcal/mol
 
 NdOHCO3
        NdOHCO3 + 2 H+ = H2O + HCO3- + Nd+3
         log_k 2.8239
-	-delta_H 0 # Not possible to calculate enthalpy of reaction NdOHCO3
-#	Enthalpy of formation:	0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction NdOHCO3
+#         Enthalpy of formation:        0 kcal/mol
 
 NdPO4:10H2O
        NdPO4:10H2O + H+ = HPO4-2 + Nd+3 + 10 H2O
         log_k -12.1782
-	-delta_H 0 # Not possible to calculate enthalpy of reaction NdPO4:10H2O
-#	Enthalpy of formation:	0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction NdPO4:10H2O
+#         Enthalpy of formation:        0 kcal/mol
 
 Nepheline
         NaAlSiO4 + 4 H+ = Al+3 + Na+ + SiO2 + 2 H2O
         log_k 13.8006
-	-delta_H -135.068 kJ/mol # Calculated enthalpy of reaction Nepheline
-#	Enthalpy of formation:	-500.241 kcal/mol
+          -delta_H -135.068 kJ/mol # Calculated enthalpy of reaction Nepheline
+#         Enthalpy of formation:        -500.241 kcal/mol
         -analytic -2.4856e+1 -8.8171e-3 8.5653e+3 6.0904e+0 -2.2786e+5
 #       -Range:  0-300
 
 Nesquehonite
         MgCO3:3H2O + H+ = HCO3- + Mg+2 + 3 H2O
         log_k 4.9955
-	-delta_H -36.1498 kJ/mol # Calculated enthalpy of reaction Nesquehonite
-#	Enthalpy of formation:	-472.576 kcal/mol
+          -delta_H -36.1498 kJ/mol # Calculated enthalpy of reaction Nesquehonite
+#         Enthalpy of formation:        -472.576 kcal/mol
         -analytic 1.3771e+2 -6.0397e-2 -3.5049e+4 -1.8831e+1 4.4213e+6
 #       -Range:  0-300
 
 Ni
        Ni + 2 H+ + 0.5 O2 = H2O + Ni+2
         log_k 50.9914
-	-delta_H -333.745 kJ/mol # Calculated enthalpy of reaction Ni
-#	Enthalpy of formation:	0 kcal/mol
+          -delta_H -333.745 kJ/mol # Calculated enthalpy of reaction Ni
+#         Enthalpy of formation:        0 kcal/mol
         -analytic -5.8308e+1 -2.0133e-2 1.8444e+4 2.159e+1 2.8781e+2
 #       -Range:  0-300
 
 Ni(OH)2
        Ni(OH)2 + 2 H+ = Ni+2 + 2 H2O
         log_k 12.7485
-	-delta_H -95.6523 kJ/mol # Calculated enthalpy of reaction Ni(OH)2
-#	Enthalpy of formation:	-529.998 kJ/mol
+          -delta_H -95.6523 kJ/mol # Calculated enthalpy of reaction Ni(OH)2
+#         Enthalpy of formation:        -529.998 kJ/mol
         -analytic -6.5279e+1 -5.9499e-3 7.3471e+3 2.229e+1 1.2479e+2
 #       -Range:  0-200
 
 Ni2P2O7
        Ni2P2O7 + H2O = 2 HPO4-2 + 2 Ni+2
         log_k -8.8991
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Ni2P2O7
-#	Enthalpy of formation:	0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Ni2P2O7
+#         Enthalpy of formation:        0 kcal/mol
 
 Ni2SiO4
        Ni2SiO4 + 4 H+ = SiO2 + 2 H2O + 2 Ni+2
         log_k 14.3416
-	-delta_H -127.629 kJ/mol # Calculated enthalpy of reaction Ni2SiO4
-#	Enthalpy of formation:	-341.705 kcal/mol
+          -delta_H -127.629 kJ/mol # Calculated enthalpy of reaction Ni2SiO4
+#         Enthalpy of formation:        -341.705 kcal/mol
         -analytic -4.0414e+1 -1.1194e-2 9.6515e+3 1.2026e+1 -3.6336e+5
 #       -Range:  0-300
 
 Ni3(PO4)2
        Ni3(PO4)2 + 2 H+ = 2 HPO4-2 + 3 Ni+2
         log_k -6.6414
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Ni3(PO4)2
-#	Enthalpy of formation:	0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Ni3(PO4)2
+#         Enthalpy of formation:        0 kcal/mol
 
 NiCO3
        NiCO3 + H+ = HCO3- + Ni+2
         log_k 3.5118
-	-delta_H 0 # Not possible to calculate enthalpy of reaction NiCO3
-#	Enthalpy of formation:	0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction NiCO3
+#         Enthalpy of formation:        0 kcal/mol
 
 NiCl2
        NiCl2 = Ni+2 + 2 Cl-
         log_k 8.6113
-	-delta_H -82.7969 kJ/mol # Calculated enthalpy of reaction NiCl2
-#	Enthalpy of formation:	-305.336 kJ/mol
+          -delta_H -82.7969 kJ/mol # Calculated enthalpy of reaction NiCl2
+#         Enthalpy of formation:        -305.336 kJ/mol
         -analytic -1.2416e+0 -2.3139e-2 2.6529e+3 3.1696e+0 4.5052e+1
 #       -Range:  0-200
 
 NiCl2:2H2O
        NiCl2:2H2O = Ni+2 + 2 Cl- + 2 H2O
         log_k 3.9327
-	-delta_H -37.6746 kJ/mol # Calculated enthalpy of reaction NiCl2:2H2O
-#	Enthalpy of formation:	-922.135 kJ/mol
+          -delta_H -37.6746 kJ/mol # Calculated enthalpy of reaction NiCl2:2H2O
+#         Enthalpy of formation:        -922.135 kJ/mol
         -analytic -4.8814e+1 -2.2602e-2 2.5951e+3 2.0518e+1 4.4086e+1
 #       -Range:  0-200
 
 NiCl2:4H2O
        NiCl2:4H2O = Ni+2 + 2 Cl- + 4 H2O
         log_k 3.8561
-	-delta_H -15.4373 kJ/mol # Calculated enthalpy of reaction NiCl2:4H2O
-#	Enthalpy of formation:	-1516.05 kJ/mol
+          -delta_H -15.4373 kJ/mol # Calculated enthalpy of reaction NiCl2:4H2O
+#         Enthalpy of formation:        -1516.05 kJ/mol
         -analytic -1.0545e+2 -2.4691e-2 3.9978e+3 4.1727e+1 6.7926e+1
 #       -Range:  0-200
 
 NiF2
        NiF2 = Ni+2 + 2 F-
         log_k 0.8772
-	-delta_H -73.1438 kJ/mol # Calculated enthalpy of reaction NiF2
-#	Enthalpy of formation:	-651.525 kJ/mol
+          -delta_H -73.1438 kJ/mol # Calculated enthalpy of reaction NiF2
+#         Enthalpy of formation:        -651.525 kJ/mol
         -analytic -2.5291e+2 -8.4179e-2 9.3429e+3 1.0002e+2 1.4586e+2
 #       -Range:  0-300
 
 NiF2:4H2O
        NiF2:4H2O = Ni+2 + 2 F- + 4 H2O
         log_k -4.0588
-	-delta_H 0 # Not possible to calculate enthalpy of reaction NiF2:4H2O
-#	Enthalpy of formation:	0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction NiF2:4H2O
+#         Enthalpy of formation:        0 kcal/mol
 
 NiSO4
        NiSO4 = Ni+2 + SO4-2
         log_k 5.3197
-	-delta_H -90.5092 kJ/mol # Calculated enthalpy of reaction NiSO4
-#	Enthalpy of formation:	-873.066 kJ/mol
+          -delta_H -90.5092 kJ/mol # Calculated enthalpy of reaction NiSO4
+#         Enthalpy of formation:        -873.066 kJ/mol
         -analytic -1.8878e+2 -7.6403e-2 7.9412e+3 7.6866e+1 1.2397e+2
 #       -Range:  0-300
 
 NiSO4:6H2O(alpha)
        NiSO4:6H2O = Ni+2 + SO4-2 + 6 H2O
         log_k -2.0072
-	-delta_H 4.37983 kJ/mol # Calculated enthalpy of reaction NiSO4:6H2O(alpha)
-#	Enthalpy of formation:	-2682.99 kJ/mol
+          -delta_H 4.37983 kJ/mol # Calculated enthalpy of reaction NiSO4:6H2O(alpha)
+#         Enthalpy of formation:        -2682.99 kJ/mol
         -analytic -1.1937e+2 -1.3785e-2 4.1543e+3 4.3454e+1 7.0587e+1
 #       -Range:  0-200
 
 Nickelbischofite
         NiCl2:6H2O = Ni+2 + 2 Cl- + 6 H2O
         log_k 3.1681
-	-delta_H 0.064088 kJ/mol # Calculated enthalpy of reaction Nickelbischofite
-#	Enthalpy of formation:	-2103.23 kJ/mol
+          -delta_H 0.064088 kJ/mol # Calculated enthalpy of reaction Nickelbischofite
+#         Enthalpy of formation:        -2103.23 kJ/mol
         -analytic -1.434e+2 -2.1257e-2 5.1858e+3 5.4759e+1 8.8112e+1
 #       -Range:  0-200
 
 Ningyoite
         CaUP2O8:2H2O + 2 H+ = Ca+2 + U+4 + 2 H2O + 2 HPO4-2
         log_k -29.7931
-	-delta_H -36.4769 kJ/mol # Calculated enthalpy of reaction Ningyoite
-#	Enthalpy of formation:	-1016.65 kcal/mol
+          -delta_H -36.4769 kJ/mol # Calculated enthalpy of reaction Ningyoite
+#         Enthalpy of formation:        -1016.65 kcal/mol
         -analytic -1.0274e+2 -4.9041e-2 1.7779e+3 3.2973e+1 3.0227e+1
 #       -Range:  0-200
 
 Niter
         KNO3 = K+ + NO3-
         log_k -0.2061
-	-delta_H 35.4794 kJ/mol # Calculated enthalpy of reaction Niter
-#	Enthalpy of formation:	-494.46 kJ/mol
+          -delta_H 35.4794 kJ/mol # Calculated enthalpy of reaction Niter
+#         Enthalpy of formation:        -494.46 kJ/mol
         -analytic -6.5607e+1 -2.8165e-2 -4.0131e+2 3.0361e+1 -6.2425e+0
 #       -Range:  0-300
 
 Nitrobarite
         Ba(NO3)2 = Ba+2 + 2 NO3-
         log_k -2.4523
-	-delta_H 40.8161 kJ/mol # Calculated enthalpy of reaction Nitrobarite
-#	Enthalpy of formation:	-992.082 kJ/mol
+          -delta_H 40.8161 kJ/mol # Calculated enthalpy of reaction Nitrobarite
+#         Enthalpy of formation:        -992.082 kJ/mol
         -analytic -1.6179e+2 -6.5831e-2 1.2142e+3 7.0664e+1 1.8995e+1
 #       -Range:  0-300
 
 Nontronite-Ca
         Ca.165Fe2Al.33Si3.67H2O12 + 7.32 H+ = 0.165 Ca+2 + 0.33 Al+3 + 2 Fe+3 + 3.67 SiO2 + 4.66 H2O
         log_k -11.5822
-	-delta_H -38.138 kJ/mol # Calculated enthalpy of reaction Nontronite-Ca
-#	Enthalpy of formation:	-1166.7 kcal/mol
+          -delta_H -38.138 kJ/mol # Calculated enthalpy of reaction Nontronite-Ca
+#         Enthalpy of formation:        -1166.7 kcal/mol
         -analytic 1.6291e+1 4.3557e-3 1.0221e+4 -1.869e+1 -1.5427e+6
 #       -Range:  0-300
 
 Nontronite-Cs
         Cs.33Si4Fe1.67Mg.33H2O12 + 6 H+ = 0.33 Cs+ + 0.33 Mg+2 + 1.67 Fe+3 + 4 H2O + 4 SiO2
         log_k 5.7975
-	-delta_H -86.6996 kJ/mol # Calculated enthalpy of reaction Nontronite-Cs
-#	Enthalpy of formation:	-1168.54 kcal/mol
+          -delta_H -86.6996 kJ/mol # Calculated enthalpy of reaction Nontronite-Cs
+#         Enthalpy of formation:        -1168.54 kcal/mol
         -analytic -1.1646e+1 1.0033e-2 1.7668e+4 -9.0129e+0 -2.0143e+6
 #       -Range:  0-300
 
 Nontronite-H
         H.33Fe2Al.33Si3.67H2O12 + 6.99 H+ = 0.33 Al+3 + 2 Fe+3 + 3.67 SiO2 + 4.66 H2O
         log_k -12.5401
-	-delta_H -30.452 kJ/mol # Calculated enthalpy of reaction Nontronite-H
-#	Enthalpy of formation:	-1147.12 kcal/mol
+          -delta_H -30.452 kJ/mol # Calculated enthalpy of reaction Nontronite-H
+#         Enthalpy of formation:        -1147.12 kcal/mol
         -analytic 9.7794e+1 1.4055e-2 4.744e+3 -4.7272e+1 -1.2103e+6
 #       -Range:  0-300
 
 Nontronite-K
         K.33Fe2Al.33Si3.67H2O12 + 7.32 H+ = 0.33 Al+3 + 0.33 K+ + 2 Fe+3 + 3.67 SiO2 + 4.66 H2O
         log_k -11.8648
-	-delta_H -26.5822 kJ/mol # Calculated enthalpy of reaction Nontronite-K
-#	Enthalpy of formation:	-1167.93 kcal/mol
+          -delta_H -26.5822 kJ/mol # Calculated enthalpy of reaction Nontronite-K
+#         Enthalpy of formation:        -1167.93 kcal/mol
         -analytic 1.363e+1 4.7708e-3 1.0073e+4 -1.7407e+1 -1.5803e+6
 #       -Range:  0-300
 
 Nontronite-Mg
         Mg.165Fe2Al.33Si3.67H2O12 + 7.32 H+ = 0.165 Mg+2 + 0.33 Al+3 + 2 Fe+3 + 3.67 SiO2 + 4.66 H2O
         log_k -11.62
-	-delta_H -41.1779 kJ/mol # Calculated enthalpy of reaction Nontronite-Mg
-#	Enthalpy of formation:	-1162.93 kcal/mol
+          -delta_H -41.1779 kJ/mol # Calculated enthalpy of reaction Nontronite-Mg
+#         Enthalpy of formation:        -1162.93 kcal/mol
         -analytic 5.5961e+1 1.0139e-2 8.0777e+3 -3.3164e+1 -1.4031e+6
 #       -Range:  0-300
 
 Nontronite-Na
         Na.33Fe2Al.33Si3.67H2O12 + 7.32 H+ = 0.33 Al+3 + 0.33 Na+ + 2 Fe+3 + 3.67 SiO2 + 4.66 H2O
         log_k -11.5263
-	-delta_H -31.5687 kJ/mol # Calculated enthalpy of reaction Nontronite-Na
-#	Enthalpy of formation:	-1165.8 kcal/mol
+          -delta_H -31.5687 kJ/mol # Calculated enthalpy of reaction Nontronite-Na
+#         Enthalpy of formation:        -1165.8 kcal/mol
         -analytic 6.7915e+1 1.2851e-2 7.1218e+3 -3.7112e+1 -1.3758e+6
 #       -Range:  0-300
 
 Np
        Np + 4 H+ + O2 = Np+4 + 2 H2O
         log_k 174.1077
-	-delta_H -1115.54 kJ/mol # Calculated enthalpy of reaction Np
-#	Enthalpy of formation:	0 kJ/mol
+          -delta_H -1115.54 kJ/mol # Calculated enthalpy of reaction Np
+#         Enthalpy of formation:        0 kJ/mol
         -analytic -3.2136e+1 -1.434e-2 5.7853e+4 6.6512e+0 9.0275e+2
 #       -Range:  0-300
 
 Np(HPO4)2
        Np(HPO4)2 = Np+4 + 2 HPO4-2
         log_k -30.9786
-	-delta_H -18.6219 kJ/mol # Calculated enthalpy of reaction Np(HPO4)2
-#	Enthalpy of formation:	-3121.54 kJ/mol
+          -delta_H -18.6219 kJ/mol # Calculated enthalpy of reaction Np(HPO4)2
+#         Enthalpy of formation:        -3121.54 kJ/mol
         -analytic -3.6627e+2 -1.3955e-1 7.137e+3 1.4261e+2 1.1147e+2
 #       -Range:  0-300
 
 Np(OH)4
        Np(OH)4 + 4 H+ = Np+4 + 4 H2O
         log_k 0.8103
-	-delta_H -78.4963 kJ/mol # Calculated enthalpy of reaction Np(OH)4
-#	Enthalpy of formation:	-1620.86 kJ/mol
+          -delta_H -78.4963 kJ/mol # Calculated enthalpy of reaction Np(OH)4
+#         Enthalpy of formation:        -1620.86 kJ/mol
         -analytic -9.5122e+1 -1.0532e-2 7.1132e+3 3.0398e+1 1.1102e+2
 #       -Range:  0-300
 
 Np2O5
        Np2O5 + 2 H+ = H2O + 2 NpO2+
         log_k 9.5
-	-delta_H -94.4576 kJ/mol # Calculated enthalpy of reaction Np2O5
-#	Enthalpy of formation:	-513.232 kcal/mol
+          -delta_H -94.4576 kJ/mol # Calculated enthalpy of reaction Np2O5
+#         Enthalpy of formation:        -513.232 kcal/mol
         -analytic 5.9974e+3 1.4553e+0 -1.7396e+5 -2.3595e+3 -2.9689e+3
 #       -Range: 25-150
 
 NpO2
        NpO2 + 4 H+ = Np+4 + 2 H2O
         log_k -7.8026
-	-delta_H -53.6087 kJ/mol # Calculated enthalpy of reaction NpO2
-#	Enthalpy of formation:	-1074.07 kJ/mol
+          -delta_H -53.6087 kJ/mol # Calculated enthalpy of reaction NpO2
+#         Enthalpy of formation:        -1074.07 kJ/mol
         -analytic -7.0053e+1 -1.1017e-2 4.4742e+3 2.0421e+1 6.9836e+1
 #       -Range:  0-300
 
 NpO2(OH)2
        NpO2(OH)2 + 2 H+ = NpO2+2 + 2 H2O
         log_k 5.9851
-	-delta_H -54.9977 kJ/mol # Calculated enthalpy of reaction NpO2(OH)2
-#	Enthalpy of formation:	-1377.16 kJ/mol
+          -delta_H -54.9977 kJ/mol # Calculated enthalpy of reaction NpO2(OH)2
+#         Enthalpy of formation:        -1377.16 kJ/mol
         -analytic -2.7351e+1 -1.5987e-3 3.8301e+3 8.4735e+0 5.9773e+1
 #       -Range:  0-300
 
 NpO2OH(am)
        NpO2OH + H+ = H2O + NpO2+
         log_k 4.2364
-	-delta_H -39.6673 kJ/mol # Calculated enthalpy of reaction NpO2OH(am)
-#	Enthalpy of formation:	-1224.16 kJ/mol
+          -delta_H -39.6673 kJ/mol # Calculated enthalpy of reaction NpO2OH(am)
+#         Enthalpy of formation:        -1224.16 kJ/mol
         -analytic -3.8824e+0 6.7122e-3 2.539e+3 -9.704e-1 3.9619e+1
 #       -Range:  0-300
 
 Okenite
         CaSi2O4(OH)2:H2O + 2 H+ = Ca+2 + 2 SiO2 + 3 H2O
         log_k 10.3816
-	-delta_H -19.4974 kJ/mol # Calculated enthalpy of reaction Okenite
-#	Enthalpy of formation:	-749.641 kcal/mol
+          -delta_H -19.4974 kJ/mol # Calculated enthalpy of reaction Okenite
+#         Enthalpy of formation:        -749.641 kcal/mol
         -analytic -7.7353e+1 1.5091e-2 1.3023e+4 2.1337e+1 -1.1831e+6
 #       -Range:  0-300
 
 Orpiment
         As2S3 + 6 H2O = 2 H2AsO3- + 3 HS- + 5 H+
         log_k -79.4159
-	-delta_H 406.539 kJ/mol # Calculated enthalpy of reaction Orpiment
-#	Enthalpy of formation:	-169.423 kJ/mol
+          -delta_H 406.539 kJ/mol # Calculated enthalpy of reaction Orpiment
+#         Enthalpy of formation:        -169.423 kJ/mol
         -analytic -3.3964e+2 -1.4977e-1 -1.5711e+4 1.4448e+2 -2.4505e+2
 #       -Range:  0-300
 
 Otavite
         CdCO3 + H+ = Cd+2 + HCO3-
         log_k -1.7712
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Otavite
-#	Enthalpy of formation:	0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Otavite
+#         Enthalpy of formation:        0 kcal/mol
 
 Ottemannite
         Sn2S3 + 3 H+ = Sn+2 + Sn+4 + 3 HS-
         log_k -46.2679
-	-delta_H 236.727 kJ/mol # Calculated enthalpy of reaction Ottemannite
-#	Enthalpy of formation:	-63 kcal/mol
+          -delta_H 236.727 kJ/mol # Calculated enthalpy of reaction Ottemannite
+#         Enthalpy of formation:        -63 kcal/mol
         -analytic -6.2863e+1 -5.9171e-2 -1.3469e+4 3.2092e+1 -2.287e+2
 #       -Range:  0-200
 
 Oxychloride-Mg
         Mg2Cl(OH)3:4H2O + 3 H+ = Cl- + 2 Mg+2 + 7 H2O
         log_k 25.8319
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Oxychloride-Mg
-#	Enthalpy of formation:	0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Oxychloride-Mg
+#         Enthalpy of formation:        0 kcal/mol
 
 P
        P + 1.5 H2O + 1.25 O2 = HPO4-2 + 2 H+
         log_k 132.1032
-	-delta_H -848.157 kJ/mol # Calculated enthalpy of reaction P
-#	Enthalpy of formation:	0 kJ/mol
+          -delta_H -848.157 kJ/mol # Calculated enthalpy of reaction P
+#         Enthalpy of formation:        0 kJ/mol
         -analytic -9.2727e+1 -6.8342e-2 4.3465e+4 4.0156e+1 6.7826e+2
 #       -Range:  0-300
 
 Paragonite
         NaAl3Si3O10(OH)2 + 10 H+ = Na+ + 3 Al+3 + 3 SiO2 + 6 H2O
         log_k 17.522
-	-delta_H -275.056 kJ/mol # Calculated enthalpy of reaction Paragonite
-#	Enthalpy of formation:	-1416.96 kcal/mol
+          -delta_H -275.056 kJ/mol # Calculated enthalpy of reaction Paragonite
+#         Enthalpy of formation:        -1416.96 kcal/mol
         -analytic 3.5507e+1 -1.072e-2 1.3519e+4 -2.2283e+1 -4.5657e+5
 #       -Range:  0-300
 
 Paralaurionite
         PbClOH + H+ = Cl- + H2O + Pb+2
         log_k 0.2035
-	-delta_H 8.41948 kJ/mol # Calculated enthalpy of reaction Paralaurionite
-#	Enthalpy of formation:	-460.417 kJ/mol
+          -delta_H 8.41948 kJ/mol # Calculated enthalpy of reaction Paralaurionite
+#         Enthalpy of formation:        -460.417 kJ/mol
         -analytic -1.1245e+1 -1.052e-2 -5.3551e+2 6.6175e+0 -9.0896e+0
 #       -Range:  0-200
 
 Pargasite
         NaCa2Al3Mg4Si6O22(OH)2 + 22 H+ = Na+ + 2 Ca+2 + 3 Al+3 + 4 Mg+2 + 6 SiO2 + 12 H2O
         log_k 101.9939
-	-delta_H -880.205 kJ/mol # Calculated enthalpy of reaction Pargasite
-#	Enthalpy of formation:	-3016.62 kcal/mol
+          -delta_H -880.205 kJ/mol # Calculated enthalpy of reaction Pargasite
+#         Enthalpy of formation:        -3016.62 kcal/mol
         -analytic -6.7889e+1 -3.7817e-2 5.0493e+4 9.2705e+0 -1.0163e+6
 #       -Range:  0-300
 
 Parsonsite
         Pb2UO2(PO4)2:2H2O + 2 H+ = UO2+2 + 2 H2O + 2 HPO4-2 + 2 Pb+2
         log_k -27.7911
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Parsonsite
-#	Enthalpy of formation:	0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Parsonsite
+#         Enthalpy of formation:        0 kcal/mol
 
 Pb
        Pb + 2 H+ + 0.5 O2 = H2O + Pb+2
         log_k 47.1871
-	-delta_H -278.851 kJ/mol # Calculated enthalpy of reaction Pb
-#	Enthalpy of formation:	0 kJ/mol
+          -delta_H -278.851 kJ/mol # Calculated enthalpy of reaction Pb
+#         Enthalpy of formation:        0 kJ/mol
         -analytic -3.1784e+1 -1.4816e-2 1.4984e+4 1.3383e+1 2.3381e+2
 #       -Range:  0-300
 
 Pb(H2PO4)2
        Pb(H2PO4)2 = Pb+2 + 2 H+ + 2 HPO4-2
         log_k -9.84
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Pb(H2PO4)2
-#	Enthalpy of formation:	0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Pb(H2PO4)2
+#         Enthalpy of formation:        0 kcal/mol
 
 Pb(IO3)2
        Pb(IO3)2 = Pb+2 + 2 IO3-
         log_k -12.5173
-	-delta_H 53.7783 kJ/mol # Calculated enthalpy of reaction Pb(IO3)2
-#	Enthalpy of formation:	-495.525 kJ/mol
+          -delta_H 53.7783 kJ/mol # Calculated enthalpy of reaction Pb(IO3)2
+#         Enthalpy of formation:        -495.525 kJ/mol
         -analytic -5.3573e+0 -1.4164e-2 -3.6236e+3 3.7209e+0 -6.1532e+1
 #       -Range:  0-200
 
 Pb(N3)2(mono)
        Pb(N3)2 = Pb+2 + 2 N3-
         log_k -8.3583
-	-delta_H 72.9495 kJ/mol # Calculated enthalpy of reaction Pb(N3)2(mono)
-#	Enthalpy of formation:	478.251 kJ/mol
+          -delta_H 72.9495 kJ/mol # Calculated enthalpy of reaction Pb(N3)2(mono)
+#         Enthalpy of formation:        478.251 kJ/mol
         -analytic 6.0051e+1 -1.1168e-2 -7.0041e+3 -1.6812e+1 -1.1896e+2
 #       -Range:  0-200
 
 Pb(N3)2(orth)
        Pb(N3)2 = Pb+2 + 2 N3-
         log_k -8.7963
-	-delta_H 75.0615 kJ/mol # Calculated enthalpy of reaction Pb(N3)2(orth)
-#	Enthalpy of formation:	476.139 kJ/mol
+          -delta_H 75.0615 kJ/mol # Calculated enthalpy of reaction Pb(N3)2(orth)
+#         Enthalpy of formation:        476.139 kJ/mol
         -analytic 5.9779e+1 -1.1215e-2 -7.1081e+3 -1.6732e+1 -1.2073e+2
 #       -Range:  0-200
 
 Pb(Thiocyanate)2
        Pb(Thiocyanate)2 = Pb+2 + 2 Thiocyanate-
         log_k -0.091
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Pb(Thiocyanate)2
-#	Enthalpy of formation:	151.212 kJ/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Pb(Thiocyanate)2
+#         Enthalpy of formation:        151.212 kJ/mol
         -analytic 7.4247e+0 -1.6226e-2 0e+0 0e+0 -2.3938e+5
 #       -Range:  0-200
 
 Pb2Cl2CO3
        Pb2Cl2CO3 + H+ = HCO3- + 2 Cl- + 2 Pb+2
         log_k -9.618
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Pb2Cl2CO3
-#	Enthalpy of formation:	0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Pb2Cl2CO3
+#         Enthalpy of formation:        0 kcal/mol
 
 Pb2Cl5NH4
        Pb2Cl5NH4 = H+ + NH3 + 2 Pb+2 + 5 Cl-
         log_k -19.61
-	-delta_H 119.617 kJ/mol # Calculated enthalpy of reaction Pb2Cl5NH4
-#	Enthalpy of formation:	-1034.51 kJ/mol
+          -delta_H 119.617 kJ/mol # Calculated enthalpy of reaction Pb2Cl5NH4
+#         Enthalpy of formation:        -1034.51 kJ/mol
         -analytic 1.3149e+1 -4.8598e-2 -9.8473e+3 5.9552e+0 -1.6723e+2
 #       -Range:  0-200
 
 Pb2O(N3)2
        Pb2O(N3)2 + 2 H+ = H2O + 2 N3- + 2 Pb+2
         log_k -13.7066
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Pb2O(N3)2
-#	Enthalpy of formation:	0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Pb2O(N3)2
+#         Enthalpy of formation:        0 kcal/mol
 
 Pb2SiO4
        Pb2SiO4 + 4 H+ = SiO2 + 2 H2O + 2 Pb+2
         log_k 18.037
-	-delta_H -83.9883 kJ/mol # Calculated enthalpy of reaction Pb2SiO4
-#	Enthalpy of formation:	-1363.55 kJ/mol
+          -delta_H -83.9883 kJ/mol # Calculated enthalpy of reaction Pb2SiO4
+#         Enthalpy of formation:        -1363.55 kJ/mol
         -analytic 2.7287e+2 6.3875e-2 -3.7001e+3 -1.0568e+2 -6.2927e+1
 #       -Range:  0-200
 
 Pb3(PO4)2
        Pb3(PO4)2 + 2 H+ = 2 HPO4-2 + 3 Pb+2
         log_k -19.9744
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Pb3(PO4)2
-#	Enthalpy of formation:	0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Pb3(PO4)2
+#         Enthalpy of formation:        0 kcal/mol
 
 Pb3SO6
        Pb3SO6 + 4 H+ = SO4-2 + 2 H2O + 3 Pb+2
         log_k 10.5981
-	-delta_H -79.3438 kJ/mol # Calculated enthalpy of reaction Pb3SO6
-#	Enthalpy of formation:	-1399.17 kJ/mol
+          -delta_H -79.3438 kJ/mol # Calculated enthalpy of reaction Pb3SO6
+#         Enthalpy of formation:        -1399.17 kJ/mol
         -analytic -5.3308e+0 -1.8639e-2 3.0245e+3 4.576e+0 5.1362e+1
 #       -Range:  0-200
 
 Pb4Cl2(OH)6
        Pb4Cl2(OH)6 + 6 H+ = 2 Cl- + 4 Pb+2 + 6 H2O
         log_k 17.2793
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Pb4Cl2(OH)6
-#	Enthalpy of formation:	0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Pb4Cl2(OH)6
+#         Enthalpy of formation:        0 kcal/mol
 
 Pb4O(PO4)2
        Pb4O(PO4)2 + 4 H+ = H2O + 2 HPO4-2 + 4 Pb+2
         log_k -12.5727
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Pb4O(PO4)2
-#	Enthalpy of formation:	0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Pb4O(PO4)2
+#         Enthalpy of formation:        0 kcal/mol
 
 Pb4SO7
        Pb4SO7 + 6 H+ = SO4-2 + 3 H2O + 4 Pb+2
         log_k 21.7354
-	-delta_H -136.566 kJ/mol # Calculated enthalpy of reaction Pb4SO7
-#	Enthalpy of formation:	-1626.87 kJ/mol
+          -delta_H -136.566 kJ/mol # Calculated enthalpy of reaction Pb4SO7
+#         Enthalpy of formation:        -1626.87 kJ/mol
         -analytic -2.6884e+1 -2.1429e-2 6.839e+3 1.2951e+1 1.1614e+2
 #       -Range:  0-200
 
 PbBr2
        PbBr2 = Pb+2 + 2 Br-
         log_k -5.2413
-	-delta_H 36.3838 kJ/mol # Calculated enthalpy of reaction PbBr2
-#	Enthalpy of formation:	-278.47 kJ/mol
+          -delta_H 36.3838 kJ/mol # Calculated enthalpy of reaction PbBr2
+#         Enthalpy of formation:        -278.47 kJ/mol
         -analytic 3.0977e+1 -1.6567e-2 -4.2879e+3 -6.8329e+0 -7.2825e+1
 #       -Range:  0-200
 
 PbBrF
        PbBrF = Br- + F- + Pb+2
         log_k -8.0418
-	-delta_H 0 # Not possible to calculate enthalpy of reaction PbBrF
-#	Enthalpy of formation:	0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction PbBrF
+#         Enthalpy of formation:        0 kcal/mol
 
 PbCO3.PbO
        PbCO3PbO + 3 H+ = H2O + HCO3- + 2 Pb+2
         log_k 9.6711
-	-delta_H -55.4286 kJ/mol # Calculated enthalpy of reaction PbCO3.PbO
-#	Enthalpy of formation:	-918.502 kJ/mol
+          -delta_H -55.4286 kJ/mol # Calculated enthalpy of reaction PbCO3.PbO
+#         Enthalpy of formation:        -918.502 kJ/mol
         -analytic -4.216e+1 -1.4124e-2 3.8661e+3 1.7404e+1 6.5667e+1
 #       -Range:  0-200
 
 PbF2
        PbF2 = Pb+2 + 2 F-
         log_k -5.2047
-	-delta_H -5.83772 kJ/mol # Calculated enthalpy of reaction PbF2
-#	Enthalpy of formation:	-663.937 kJ/mol
+          -delta_H -5.83772 kJ/mol # Calculated enthalpy of reaction PbF2
+#         Enthalpy of formation:        -663.937 kJ/mol
         -analytic -2.2712e+2 -7.9552e-2 5.2198e+3 9.2173e+1 8.1516e+1
 #       -Range:  0-300
 
 PbFCl
        PbFCl = Cl- + F- + Pb+2
         log_k -8.982
-	-delta_H 33.1852 kJ/mol # Calculated enthalpy of reaction PbFCl
-#	Enthalpy of formation:	-534.692 kJ/mol
+          -delta_H 33.1852 kJ/mol # Calculated enthalpy of reaction PbFCl
+#         Enthalpy of formation:        -534.692 kJ/mol
         -analytic 6.1688e+0 -2.0732e-2 -3.4666e+3 1.0697e+0 -5.8869e+1
 #       -Range:  0-200
 
 PbHPO4
        PbHPO4 = HPO4-2 + Pb+2
         log_k -15.7275
-	-delta_H 0 # Not possible to calculate enthalpy of reaction PbHPO4
-#	Enthalpy of formation:	0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction PbHPO4
+#         Enthalpy of formation:        0 kcal/mol
 
 PbI2
        PbI2 = Pb+2 + 2 I-
         log_k -8.0418
-	-delta_H 62.5717 kJ/mol # Calculated enthalpy of reaction PbI2
-#	Enthalpy of formation:	-175.456 kJ/mol
+          -delta_H 62.5717 kJ/mol # Calculated enthalpy of reaction PbI2
+#         Enthalpy of formation:        -175.456 kJ/mol
         -analytic 1.5277e+1 -2.0582e-2 -5.1256e+3 0e+0 0e+0
 #       -Range:  0-200
 
 PbSO4(NH3)2
        PbSO4(NH3)2 = Pb+2 + SO4-2 + 2 NH3
         log_k -2.0213
-	-delta_H 28.284 kJ/mol # Calculated enthalpy of reaction PbSO4(NH3)2
-#	Enthalpy of formation:	-1099.64 kJ/mol
+          -delta_H 28.284 kJ/mol # Calculated enthalpy of reaction PbSO4(NH3)2
+#         Enthalpy of formation:        -1099.64 kJ/mol
         -analytic 3.5718e-1 -1.0192e-2 -2.0095e+3 2.9853e+0 -3.4124e+1
 #       -Range:  0-200
 
 PbSO4(NH3)4
        PbSO4(NH3)4 = Pb+2 + SO4-2 + 4 NH3
         log_k 1.5024
-	-delta_H 31.155 kJ/mol # Calculated enthalpy of reaction PbSO4(NH3)4
-#	Enthalpy of formation:	-1265.18 kJ/mol
+          -delta_H 31.155 kJ/mol # Calculated enthalpy of reaction PbSO4(NH3)4
+#         Enthalpy of formation:        -1265.18 kJ/mol
         -analytic -4.108e+1 -7.2307e-3 6.6637e+1 1.7984e+1 1.146e+0
 #       -Range:  0-200
 
 PbSeO4
        PbSeO4 = Pb+2 + SeO4-2
         log_k -6.9372
-	-delta_H 10.8967 kJ/mol # Calculated enthalpy of reaction PbSeO4
-#	Enthalpy of formation:	-609.125 kJ/mol
+          -delta_H 10.8967 kJ/mol # Calculated enthalpy of reaction PbSeO4
+#         Enthalpy of formation:        -609.125 kJ/mol
         -analytic 3.1292e+1 -1.4192e-2 -3.098e+3 -9.5448e+0 -5.2618e+1
 #       -Range:  0-200
 
 Pd
        Pd + 2 H+ + 0.5 O2 = H2O + Pd+2
         log_k 12.0688
-	-delta_H -103.709 kJ/mol # Calculated enthalpy of reaction Pd
-#	Enthalpy of formation:	0 kcal/mol
+          -delta_H -103.709 kJ/mol # Calculated enthalpy of reaction Pd
+#         Enthalpy of formation:        0 kcal/mol
         -analytic -6.253e+1 -1.9774e-2 6.7013e+3 2.3441e+1 1.0459e+2
 #       -Range:  0-300
 
 PdO
        PdO + 2 H+ = H2O + Pd+2
         log_k 0.0643
-	-delta_H -24.422 kJ/mol # Calculated enthalpy of reaction PdO
-#	Enthalpy of formation:	-20.4 kcal/mol
+          -delta_H -24.422 kJ/mol # Calculated enthalpy of reaction PdO
+#         Enthalpy of formation:        -20.4 kcal/mol
         -analytic -8.8921e+1 -1.9031e-2 3.8537e+3 3.3028e+1 6.0159e+1
 #       -Range:  0-300
 
 Penroseite
         NiSe2 + H2O = 0.5 O2 + Ni+2 + 2 H+ + 2 Se-2
         log_k -98.8004
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Penroseite
-#	Enthalpy of formation:	-26 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Penroseite
+#         Enthalpy of formation:        -26 kcal/mol
         -analytic -4.7339e+1 -1.2035e-2 -2.3589e+4 1.2624e+1 -3.6808e+2
 #       -Range:  0-300
 
 Pentahydrite
         MgSO4:5H2O = Mg+2 + SO4-2 + 5 H2O
         log_k -1.3872
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Pentahydrite
-#	Enthalpy of formation:	0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Pentahydrite
+#         Enthalpy of formation:        0 kcal/mol
 
 Periclase
         MgO + 2 H+ = H2O + Mg+2
         log_k 21.3354
-	-delta_H -150.139 kJ/mol # Calculated enthalpy of reaction Periclase
-#	Enthalpy of formation:	-143.8 kcal/mol
+          -delta_H -150.139 kJ/mol # Calculated enthalpy of reaction Periclase
+#         Enthalpy of formation:        -143.8 kcal/mol
         -analytic -8.8465e+1 -1.839e-2 1.0414e+4 3.2469e+1 1.6253e+2
 #       -Range:  0-300
 
 Petalite
         LiAlSi4O10 + 4 H+ = Al+3 + Li+ + 2 H2O + 4 SiO2
         log_k -3.8153
-	-delta_H -13.1739 kJ/mol # Calculated enthalpy of reaction Petalite
-#	Enthalpy of formation:	-4886.15 kJ/mol
+          -delta_H -13.1739 kJ/mol # Calculated enthalpy of reaction Petalite
+#         Enthalpy of formation:        -4886.15 kJ/mol
         -analytic -6.6355e+0 2.4316e-2 1.5949e+4 -1.3341e+1 -2.2265e+6
 #       -Range:  0-300
 
 Phlogopite
         KAlMg3Si3O10(OH)2 + 10 H+ = Al+3 + K+ + 3 Mg+2 + 3 SiO2 + 6 H2O
         log_k 37.44
-	-delta_H -310.503 kJ/mol # Calculated enthalpy of reaction Phlogopite
-#	Enthalpy of formation:	-1488.07 kcal/mol
+          -delta_H -310.503 kJ/mol # Calculated enthalpy of reaction Phlogopite
+#         Enthalpy of formation:        -1488.07 kcal/mol
         -analytic -8.773e+1 -1.7253e-2 2.3748e+4 2.4465e+1 -8.9045e+5
 #       -Range:  0-300
 
 Phosgenite
         Pb2(CO3)Cl2 + H+ = HCO3- + 2 Cl- + 2 Pb+2
         log_k -9.6355
-	-delta_H 49.0844 kJ/mol # Calculated enthalpy of reaction Phosgenite
-#	Enthalpy of formation:	-1071.34 kJ/mol
+          -delta_H 49.0844 kJ/mol # Calculated enthalpy of reaction Phosgenite
+#         Enthalpy of formation:        -1071.34 kJ/mol
         -analytic 3.4909e+0 -2.9365e-2 -4.6327e+3 4.5068e+0 -7.8671e+1
 #       -Range:  0-200
 
 Picromerite
         K2Mg(SO4)2:6H2O = Mg+2 + 2 K+ + 2 SO4-2 + 6 H2O
         log_k -4.4396
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Picromerite
-#	Enthalpy of formation:	0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Picromerite
+#         Enthalpy of formation:        0 kcal/mol
 
 Pirssonite
         Na2Ca(CO3)2:2H2O + 2 H+ = Ca+2 + 2 H2O + 2 HCO3- + 2 Na+
         log_k 11.323
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Pirssonite
-#	Enthalpy of formation:	0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Pirssonite
+#         Enthalpy of formation:        0 kcal/mol
 
 Plattnerite
         PbO2 + 4 H+ = Pb+4 + 2 H2O
         log_k -7.9661
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Plattnerite
-#	Enthalpy of formation:	-277.363 kJ/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Plattnerite
+#         Enthalpy of formation:        -277.363 kJ/mol
 
 Plumbogummite
         PbAl3(PO4)2(OH)5:H2O + 7 H+ = Pb+2 + 2 HPO4-2 + 3 Al+3 + 6 H2O
         log_k -8.1463
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Plumbogummite
-#	Enthalpy of formation:	0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Plumbogummite
+#         Enthalpy of formation:        0 kcal/mol
 
 Pm
        Pm + 3 H+ + 0.75 O2 = Pm+3 + 1.5 H2O
         log_k 180.6737
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Pm
-#	Enthalpy of formation:	0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Pm
+#         Enthalpy of formation:        0 kcal/mol
 
 Pm(OH)3
        Pm(OH)3 + 3 H+ = Pm+3 + 3 H2O
         log_k 17.4852
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Pm(OH)3
-#	Enthalpy of formation:	0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Pm(OH)3
+#         Enthalpy of formation:        0 kcal/mol
 
 Pm(OH)3(am)
        Pm(OH)3 + 3 H+ = Pm+3 + 3 H2O
         log_k 18.2852
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Pm(OH)3(am)
-#	Enthalpy of formation:	0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Pm(OH)3(am)
+#         Enthalpy of formation:        0 kcal/mol
 
 Pm2(CO3)3
        Pm2(CO3)3 + 3 H+ = 2 Pm+3 + 3 HCO3-
         log_k -3.5636
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Pm2(CO3)3
-#	Enthalpy of formation:	0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Pm2(CO3)3
+#         Enthalpy of formation:        0 kcal/mol
 
 Pm2O3
        Pm2O3 + 6 H+ = 2 Pm+3 + 3 H2O
         log_k 48.8
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Pm2O3
-#	Enthalpy of formation:	0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Pm2O3
+#         Enthalpy of formation:        0 kcal/mol
 
 PmF3:.5H2O
        PmF3:.5H2O = 0.5 H2O + Pm+3 + 3 F-
         log_k -18.1
-	-delta_H 0 # Not possible to calculate enthalpy of reaction PmF3:.5H2O
-#	Enthalpy of formation:	0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction PmF3:.5H2O
+#         Enthalpy of formation:        0 kcal/mol
 
 PmPO4:10H2O
        PmPO4:10H2O + H+ = HPO4-2 + Pm+3 + 10 H2O
         log_k -12.1782
-	-delta_H 0 # Not possible to calculate enthalpy of reaction PmPO4:10H2O
-#	Enthalpy of formation:	0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction PmPO4:10H2O
+#         Enthalpy of formation:        0 kcal/mol
 
 Polydymite
         Ni3S4 + 2 H+ = S2-2 + 2 HS- + 3 Ni+2
         log_k -48.9062
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Polydymite
-#	Enthalpy of formation:	-78.014 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Polydymite
+#         Enthalpy of formation:        -78.014 kcal/mol
         -analytic -1.803e+1 -4.6945e-2 -1.1557e+4 8.8339e+0 -1.9625e+2
 #       -Range:  0-200
 
 Polyhalite
         K2MgCa2(SO4)4:2H2O = Mg+2 + 2 Ca+2 + 2 H2O + 2 K+ + 4 SO4-2
         log_k -14.3124
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Polyhalite
-#	Enthalpy of formation:	0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Polyhalite
+#         Enthalpy of formation:        0 kcal/mol
 
 Portlandite
         Ca(OH)2 + 2 H+ = Ca+2 + 2 H2O
         log_k 22.5552
-	-delta_H -128.686 kJ/mol # Calculated enthalpy of reaction Portlandite
-#	Enthalpy of formation:	-986.074 kJ/mol
+          -delta_H -128.686 kJ/mol # Calculated enthalpy of reaction Portlandite
+#         Enthalpy of formation:        -986.074 kJ/mol
         -analytic -8.3848e+1 -1.8373e-2 9.3154e+3 3.2584e+1 1.4538e+2
 #       -Range:  0-300
 
 Pr
        Pr + 3 H+ + 0.75 O2 = Pr+3 + 1.5 H2O
         log_k 183.6893
-	-delta_H -1125.92 kJ/mol # Calculated enthalpy of reaction Pr
-#	Enthalpy of formation:	0 kJ/mol
+          -delta_H -1125.92 kJ/mol # Calculated enthalpy of reaction Pr
+#         Enthalpy of formation:        0 kJ/mol
         -analytic -4.1136e+2 -7.5853e-2 7.9974e+4 1.4718e+2 -1.3148e+6
 #       -Range:  0-300
 
 Pr(OH)3
        Pr(OH)3 + 3 H+ = Pr+3 + 3 H2O
         log_k 19.5852
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Pr(OH)3
-#	Enthalpy of formation:	0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Pr(OH)3
+#         Enthalpy of formation:        0 kcal/mol
 
 Pr(OH)3(am)
        Pr(OH)3 + 3 H+ = Pr+3 + 3 H2O
         log_k 21.0852
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Pr(OH)3(am)
-#	Enthalpy of formation:	0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Pr(OH)3(am)
+#         Enthalpy of formation:        0 kcal/mol
 
 Pr2(CO3)3
        Pr2(CO3)3 + 3 H+ = 2 Pr+3 + 3 HCO3-
         log_k -3.8136
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Pr2(CO3)3
-#	Enthalpy of formation:	0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Pr2(CO3)3
+#         Enthalpy of formation:        0 kcal/mol
 
 Pr2O3
        Pr2O3 + 6 H+ = 2 Pr+3 + 3 H2O
         log_k 61.4
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Pr2O3
-#	Enthalpy of formation:	0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Pr2O3
+#         Enthalpy of formation:        0 kcal/mol
 
 PrF3:.5H2O
        PrF3:.5H2O = 0.5 H2O + Pr+3 + 3 F-
         log_k -18.7
-	-delta_H 0 # Not possible to calculate enthalpy of reaction PrF3:.5H2O
-#	Enthalpy of formation:	0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction PrF3:.5H2O
+#         Enthalpy of formation:        0 kcal/mol
 
 PrPO4:10H2O
        PrPO4:10H2O + H+ = HPO4-2 + Pr+3 + 10 H2O
         log_k -12.2782
-	-delta_H 0 # Not possible to calculate enthalpy of reaction PrPO4:10H2O
-#	Enthalpy of formation:	0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction PrPO4:10H2O
+#         Enthalpy of formation:        0 kcal/mol
 
 Prehnite
         Ca2Al2Si3O10(OH)2 + 10 H+ = 2 Al+3 + 2 Ca+2 + 3 SiO2 + 6 H2O
         log_k 32.9305
-	-delta_H -311.875 kJ/mol # Calculated enthalpy of reaction Prehnite
-#	Enthalpy of formation:	-1481.65 kcal/mol
+          -delta_H -311.875 kJ/mol # Calculated enthalpy of reaction Prehnite
+#         Enthalpy of formation:        -1481.65 kcal/mol
         -analytic -3.5763e+1 -2.1396e-2 2.0167e+4 6.3554e+0 -7.4967e+5
 #       -Range:  0-300
 
 Przhevalskite
         Pb(UO2)2(PO4)2 + 2 H+ = Pb+2 + 2 HPO4-2 + 2 UO2+2
         log_k -20.0403
-	-delta_H -71.1058 kJ/mol # Calculated enthalpy of reaction Przhevalskite
-#	Enthalpy of formation:	-1087.51 kcal/mol
+          -delta_H -71.1058 kJ/mol # Calculated enthalpy of reaction Przhevalskite
+#         Enthalpy of formation:        -1087.51 kcal/mol
         -analytic -2.9817e+1 -4.0756e-2 1.0077e+3 7.4885e+0 1.7122e+1
 #       -Range:  0-200
 
 Pseudowollastonite
         CaSiO3 + 2 H+ = Ca+2 + H2O + SiO2
         log_k 13.9997
-	-delta_H -79.4625 kJ/mol # Calculated enthalpy of reaction Pseudowollastonite
-#	Enthalpy of formation:	-388.9 kcal/mol
+          -delta_H -79.4625 kJ/mol # Calculated enthalpy of reaction Pseudowollastonite
+#         Enthalpy of formation:        -388.9 kcal/mol
         -analytic 2.6691e+1 6.3323e-3 5.5723e+3 -1.1822e+1 -3.6038e+5
 #       -Range:  0-300
 
 Pu
        Pu + 4 H+ + O2 = Pu+4 + 2 H2O
         log_k 170.3761
-	-delta_H -1095.44 kJ/mol # Calculated enthalpy of reaction Pu
-#	Enthalpy of formation:	0 kJ/mol
+          -delta_H -1095.44 kJ/mol # Calculated enthalpy of reaction Pu
+#         Enthalpy of formation:        0 kJ/mol
         -analytic -1.9321e+2 -3.4314e-2 6.6737e+4 6.3552e+1 -6.4737e+5
 #       -Range:  0-300
 
 Pu(HPO4)2
        Pu(HPO4)2 = Pu+4 + 2 HPO4-2
         log_k -27.7025
-	-delta_H -33.4449 kJ/mol # Calculated enthalpy of reaction Pu(HPO4)2
-#	Enthalpy of formation:	-3086.61 kJ/mol
+          -delta_H -33.4449 kJ/mol # Calculated enthalpy of reaction Pu(HPO4)2
+#         Enthalpy of formation:        -3086.61 kJ/mol
         -analytic -3.6565e+2 -1.3961e-1 7.9105e+3 1.4265e+2 1.2354e+2
 #       -Range:  0-300
 
 Pu(OH)3
        Pu(OH)3 + 3 H+ = Pu+3 + 3 H2O
         log_k 22.4499
-	-delta_H -148.067 kJ/mol # Calculated enthalpy of reaction Pu(OH)3
-#	Enthalpy of formation:	-1301 kJ/mol
+          -delta_H -148.067 kJ/mol # Calculated enthalpy of reaction Pu(OH)3
+#         Enthalpy of formation:        -1301 kJ/mol
         -analytic -6.1342e+1 -8.6952e-3 9.7733e+3 2.1664e+1 1.5252e+2
 #       -Range:  0-300
 
 Pu(OH)4
        Pu(OH)4 + 4 H+ = Pu+4 + 4 H2O
         log_k 0.7578
-	-delta_H -68.6543 kJ/mol # Calculated enthalpy of reaction Pu(OH)4
-#	Enthalpy of formation:	-1610.59 kJ/mol
+          -delta_H -68.6543 kJ/mol # Calculated enthalpy of reaction Pu(OH)4
+#         Enthalpy of formation:        -1610.59 kJ/mol
         -analytic -9.3473e+1 -1.0579e-2 6.5974e+3 3.0415e+1 1.0297e+2
 #       -Range:  0-300
 
 Pu2O3
        Pu2O3 + 6 H+ = 2 Pu+3 + 3 H2O
         log_k 48.1332
-	-delta_H -360.26 kJ/mol # Calculated enthalpy of reaction Pu2O3
-#	Enthalpy of formation:	-1680.36 kJ/mol
+          -delta_H -360.26 kJ/mol # Calculated enthalpy of reaction Pu2O3
+#         Enthalpy of formation:        -1680.36 kJ/mol
         -analytic -8.7831e+1 -1.9784e-2 2.0832e+4 2.9096e+1 3.2509e+2
 #       -Range:  0-300
 
 PuF3
        PuF3 = Pu+3 + 3 F-
         log_k -10.1872
-	-delta_H -46.2608 kJ/mol # Calculated enthalpy of reaction PuF3
-#	Enthalpy of formation:	-1551.33 kJ/mol
+          -delta_H -46.2608 kJ/mol # Calculated enthalpy of reaction PuF3
+#         Enthalpy of formation:        -1551.33 kJ/mol
         -analytic -3.1104e+2 -1.0854e-1 8.7435e+3 1.2279e+2 1.3653e+2
 #       -Range:  0-300
 
 PuF4
        PuF4 = Pu+4 + 4 F-
         log_k -13.2091
-	-delta_H -100.039 kJ/mol # Calculated enthalpy of reaction PuF4
-#	Enthalpy of formation:	-1777.24 kJ/mol
+          -delta_H -100.039 kJ/mol # Calculated enthalpy of reaction PuF4
+#         Enthalpy of formation:        -1777.24 kJ/mol
         -analytic -4.3072e+2 -1.45e-1 1.4076e+4 1.6709e+2 2.1977e+2
 #       -Range:  0-300
 
 PuO2
        PuO2 + 4 H+ = Pu+4 + 2 H2O
         log_k -7.3646
-	-delta_H -51.8827 kJ/mol # Calculated enthalpy of reaction PuO2
-#	Enthalpy of formation:	-1055.69 kJ/mol
+          -delta_H -51.8827 kJ/mol # Calculated enthalpy of reaction PuO2
+#         Enthalpy of formation:        -1055.69 kJ/mol
         -analytic -7.1933e+1 -1.1841e-2 4.4494e+3 2.1491e+1 6.945e+1
 #       -Range:  0-300
 
 PuO2(OH)2
        PuO2(OH)2 + 2 H+ = PuO2+2 + 2 H2O
         log_k 3.5499
-	-delta_H -35.7307 kJ/mol # Calculated enthalpy of reaction PuO2(OH)2
-#	Enthalpy of formation:	-1357.52 kJ/mol
+          -delta_H -35.7307 kJ/mol # Calculated enthalpy of reaction PuO2(OH)2
+#         Enthalpy of formation:        -1357.52 kJ/mol
         -analytic -2.6536e+1 -1.6542e-3 2.8262e+3 8.5277e+0 4.4108e+1
 #       -Range:  0-300
 
 PuO2HPO4
        PuO2HPO4 = HPO4-2 + PuO2+2
         log_k -12.6074
-	-delta_H -10.108 kJ/mol # Calculated enthalpy of reaction PuO2HPO4
-#	Enthalpy of formation:	-2103.55 kJ/mol
+          -delta_H -10.108 kJ/mol # Calculated enthalpy of reaction PuO2HPO4
+#         Enthalpy of formation:        -2103.55 kJ/mol
         -analytic -1.6296e+2 -6.6166e-2 3.0557e+3 6.4577e+1 4.7729e+1
 #       -Range:  0-300
 
 PuO2OH(am)
        PuO2OH + H+ = H2O + PuO2+
         log_k 5.4628
-	-delta_H -42.4933 kJ/mol # Calculated enthalpy of reaction PuO2OH(am)
-#	Enthalpy of formation:	-1157.53 kJ/mol
+          -delta_H -42.4933 kJ/mol # Calculated enthalpy of reaction PuO2OH(am)
+#         Enthalpy of formation:        -1157.53 kJ/mol
         -analytic -3.1316e+0 6.7573e-3 2.6884e+3 -9.8622e-1 4.1951e+1
 #       -Range:  0-300
 
 Pyrite
         FeS2 + H2O = 0.25 H+ + 0.25 SO4-2 + Fe+2 + 1.75 HS-
         log_k -24.6534
-	-delta_H 109.535 kJ/mol # Calculated enthalpy of reaction Pyrite
-#	Enthalpy of formation:	-41 kcal/mol
+          -delta_H 109.535 kJ/mol # Calculated enthalpy of reaction Pyrite
+#         Enthalpy of formation:        -41 kcal/mol
         -analytic -2.4195e+2 -8.7948e-2 -6.2911e+2 9.9248e+1 -9.7454e+0
 #       -Range:  0-300
 
 Pyrolusite
         MnO2 = 0.5 Mn+2 + 0.5 MnO4-2
         log_k -17.6439
-	-delta_H 83.3804 kJ/mol # Calculated enthalpy of reaction Pyrolusite
-#	Enthalpy of formation:	-520.031 kJ/mol
+          -delta_H 83.3804 kJ/mol # Calculated enthalpy of reaction Pyrolusite
+#         Enthalpy of formation:        -520.031 kJ/mol
         -analytic -1.1541e+2 -4.1665e-2 -1.896e+3 4.7094e+1 -2.9551e+1
 #       -Range:  0-300
 
 Pyromorphite
         Pb5(PO4)3Cl + 3 H+ = Cl- + 3 HPO4-2 + 5 Pb+2
         log_k -47.8954
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Pyromorphite
-#	Enthalpy of formation:	0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Pyromorphite
+#         Enthalpy of formation:        0 kcal/mol
 
 Pyromorphite-OH
         Pb5(OH)(PO4)3 + 4 H+ = H2O + 3 HPO4-2 + 5 Pb+2
         log_k -26.2653
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Pyromorphite-OH
-#	Enthalpy of formation:	0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Pyromorphite-OH
+#         Enthalpy of formation:        0 kcal/mol
 
 Pyrophyllite
         Al2Si4O10(OH)2 + 6 H+ = 2 Al+3 + 4 H2O + 4 SiO2
         log_k 0.4397
-	-delta_H -102.161 kJ/mol # Calculated enthalpy of reaction Pyrophyllite
-#	Enthalpy of formation:	-1345.31 kcal/mol
+          -delta_H -102.161 kJ/mol # Calculated enthalpy of reaction Pyrophyllite
+#         Enthalpy of formation:        -1345.31 kcal/mol
         -analytic 1.1066e+1 1.2707e-2 1.6417e+4 -1.9596e+1 -1.8791e+6
 #       -Range:  0-300
 
 Pyrrhotite
         FeS + H+ = Fe+2 + HS-
         log_k -3.7193
-	-delta_H -7.9496 kJ/mol # Calculated enthalpy of reaction Pyrrhotite
-#	Enthalpy of formation:	-24 kcal/mol
+          -delta_H -7.9496 kJ/mol # Calculated enthalpy of reaction Pyrrhotite
+#         Enthalpy of formation:        -24 kcal/mol
         -analytic -1.5785e+2 -5.2258e-2 3.9711e+3 6.3195e+1 6.2012e+1
 #       -Range:  0-300
 
 Quartz
         SiO2 = SiO2
         log_k -3.9993
-	-delta_H 32.949 kJ/mol # Calculated enthalpy of reaction Quartz
-#	Enthalpy of formation:	-217.65 kcal/mol
+          -delta_H 32.949 kJ/mol # Calculated enthalpy of reaction Quartz
+#         Enthalpy of formation:        -217.65 kcal/mol
         -analytic 7.7698e-2 1.0612e-2 3.4651e+3 -4.3551e+0 -7.2138e+5
 #       -Range:  0-300
 
 Ra
        Ra + 2 H+ + 0.5 O2 = H2O + Ra+2
         log_k 141.3711
-	-delta_H -807.374 kJ/mol # Calculated enthalpy of reaction Ra
-#	Enthalpy of formation:	0 kJ/mol
+          -delta_H -807.374 kJ/mol # Calculated enthalpy of reaction Ra
+#         Enthalpy of formation:        0 kJ/mol
         -analytic 4.9867e+1 5.9412e-3 4.0293e+4 -1.8356e+1 6.8421e+2
 #       -Range:  0-200
 
 Ra(NO3)2
        Ra(NO3)2 = Ra+2 + 2 NO3-
         log_k -2.2419
-	-delta_H 50.4817 kJ/mol # Calculated enthalpy of reaction Ra(NO3)2
-#	Enthalpy of formation:	-991.706 kJ/mol
+          -delta_H 50.4817 kJ/mol # Calculated enthalpy of reaction Ra(NO3)2
+#         Enthalpy of formation:        -991.706 kJ/mol
         -analytic 2.2001e+1 -9.5263e-3 -3.9389e+3 -3.3143e+0 -6.6896e+1
 #       -Range:  0-200
 
 RaCl2:2H2O
        RaCl2:2H2O = Ra+2 + 2 Cl- + 2 H2O
         log_k -0.7647
-	-delta_H 32.6266 kJ/mol # Calculated enthalpy of reaction RaCl2:2H2O
-#	Enthalpy of formation:	-1466.07 kJ/mol
+          -delta_H 32.6266 kJ/mol # Calculated enthalpy of reaction RaCl2:2H2O
+#         Enthalpy of formation:        -1466.07 kJ/mol
         -analytic -2.5033e+1 -1.8918e-2 -1.5713e+3 1.4213e+1 -2.6673e+1
 #       -Range:  0-200
 
 RaSO4
        RaSO4 = Ra+2 + SO4-2
         log_k -10.4499
-	-delta_H 40.309 kJ/mol # Calculated enthalpy of reaction RaSO4
-#	Enthalpy of formation:	-1477.51 kJ/mol
+          -delta_H 40.309 kJ/mol # Calculated enthalpy of reaction RaSO4
+#         Enthalpy of formation:        -1477.51 kJ/mol
         -analytic 4.8025e+1 -1.1376e-2 -5.1347e+3 -1.5306e+1 -8.7211e+1
 #       -Range:  0-200
 
 Rankinite
         Ca3Si2O7 + 6 H+ = 2 SiO2 + 3 Ca+2 + 3 H2O
         log_k 51.9078
-	-delta_H -302.089 kJ/mol # Calculated enthalpy of reaction Rankinite
-#	Enthalpy of formation:	-941.7 kcal/mol
+          -delta_H -302.089 kJ/mol # Calculated enthalpy of reaction Rankinite
+#         Enthalpy of formation:        -941.7 kcal/mol
         -analytic -9.6393e+1 -1.6592e-2 2.4832e+4 3.2541e+1 -9.463e+5
 #       -Range:  0-300
 
 Rb
        Rb + H+ + 0.25 O2 = 0.5 H2O + Rb+
         log_k 71.1987
-	-delta_H -391.009 kJ/mol # Calculated enthalpy of reaction Rb
-#	Enthalpy of formation:	0 kJ/mol
+          -delta_H -391.009 kJ/mol # Calculated enthalpy of reaction Rb
+#         Enthalpy of formation:        0 kJ/mol
         -analytic -2.1179e+1 -8.7978e-3 2.0934e+4 1.0011e+1 3.2667e+2
 #       -Range:  0-300
 
 Rb2UO4
        Rb2UO4 + 4 H+ = UO2+2 + 2 H2O + 2 Rb+
         log_k 34.0089
-	-delta_H -170.224 kJ/mol # Calculated enthalpy of reaction Rb2UO4
-#	Enthalpy of formation:	-1922.7 kJ/mol
+          -delta_H -170.224 kJ/mol # Calculated enthalpy of reaction Rb2UO4
+#         Enthalpy of formation:        -1922.7 kJ/mol
         -analytic -3.8205e+1 3.1862e-3 1.0973e+4 1.3925e+1 1.8636e+2
 #       -Range:  0-200
 
 Re
        Re + 1.75 O2 + 0.5 H2O = H+ + ReO4-
         log_k 105.9749
-	-delta_H -623.276 kJ/mol # Calculated enthalpy of reaction Re
-#	Enthalpy of formation:	0 kJ/mol
+          -delta_H -623.276 kJ/mol # Calculated enthalpy of reaction Re
+#         Enthalpy of formation:        0 kJ/mol
         -analytic 1.4535e+1 -2.9877e-2 2.991e+4 0e+0 0e+0
 #       -Range:  0-300
 
 Realgar
         AsS + 2 H2O = 0.5 S2O4-2 + AsH3 + H+
         log_k -60.2768
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Realgar
-#	Enthalpy of formation:	-71.406 kJ/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Realgar
+#         Enthalpy of formation:        -71.406 kJ/mol
 
 Rhodochrosite
         MnCO3 + H+ = HCO3- + Mn+2
         log_k -0.1928
-	-delta_H -21.3426 kJ/mol # Calculated enthalpy of reaction Rhodochrosite
-#	Enthalpy of formation:	-212.521 kcal/mol
+          -delta_H -21.3426 kJ/mol # Calculated enthalpy of reaction Rhodochrosite
+#         Enthalpy of formation:        -212.521 kcal/mol
         -analytic -1.6195e+2 -4.9344e-2 5.0937e+3 6.4402e+1 7.9531e+1
 #       -Range:  0-300
 
 Rhodonite
         MnSiO3 + 2 H+ = H2O + Mn+2 + SiO2
         log_k 9.7301
-	-delta_H -64.7121 kJ/mol # Calculated enthalpy of reaction Rhodonite
-#	Enthalpy of formation:	-1319.42 kJ/mol
+          -delta_H -64.7121 kJ/mol # Calculated enthalpy of reaction Rhodonite
+#         Enthalpy of formation:        -1319.42 kJ/mol
         -analytic 2.0585e+1 4.9941e-3 4.5816e+3 -9.8212e+0 -3.0658e+5
 #       -Range:  0-300
 
 Ripidolite-14A
         Mg3Fe2Al2Si3O10(OH)8 + 16 H+ = 2 Al+3 + 2 Fe+2 + 3 Mg+2 + 3 SiO2 + 12 H2O
         log_k 60.9638
-	-delta_H -572.472 kJ/mol # Calculated enthalpy of reaction Ripidolite-14A
-#	Enthalpy of formation:	-1947.87 kcal/mol
+          -delta_H -572.472 kJ/mol # Calculated enthalpy of reaction Ripidolite-14A
+#         Enthalpy of formation:        -1947.87 kcal/mol
         -analytic -1.8376e+2 -6.1934e-2 3.2458e+4 6.229e+1 5.0653e+2
 #       -Range:  0-300
 
 Ripidolite-7A
         Mg3Fe2Al2Si3O10(OH)8 + 16 H+ = 2 Al+3 + 2 Fe+2 + 3 Mg+2 + 3 SiO2 + 12 H2O
         log_k 64.3371
-	-delta_H -586.325 kJ/mol # Calculated enthalpy of reaction Ripidolite-7A
-#	Enthalpy of formation:	-1944.56 kcal/mol
+          -delta_H -586.325 kJ/mol # Calculated enthalpy of reaction Ripidolite-7A
+#         Enthalpy of formation:        -1944.56 kcal/mol
         -analytic -1.9557e+2 -6.3779e-2 3.3634e+4 6.7057e+1 5.2489e+2
 #       -Range:  0-300
 
 Romarchite
         SnO + 2 H+ = H2O + Sn+2
         log_k 1.3625
-	-delta_H -8.69017 kJ/mol # Calculated enthalpy of reaction Romarchite
-#	Enthalpy of formation:	-68.34 kcal/mol
+          -delta_H -8.69017 kJ/mol # Calculated enthalpy of reaction Romarchite
+#         Enthalpy of formation:        -68.34 kcal/mol
         -analytic -6.3187e+1 -1.5821e-2 2.2786e+3 2.49e+1 3.5574e+1
 #       -Range:  0-300
 
 Ru
        Ru + 2 H+ + 0.5 O2 = H2O + Ru+2
         log_k 16.6701
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Ru
-#	Enthalpy of formation:	0 kJ/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Ru
+#         Enthalpy of formation:        0 kJ/mol
 
 Ru(OH)3:H2O(am)
        Ru(OH)3:H2O + 3 H+ = Ru+3 + 4 H2O
         log_k 1.6338
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Ru(OH)3:H2O(am)
-#	Enthalpy of formation:	0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Ru(OH)3:H2O(am)
+#         Enthalpy of formation:        0 kcal/mol
 
 RuBr3
        RuBr3 = Ru+3 + 3 Br-
         log_k 3.1479
-	-delta_H 0 # Not possible to calculate enthalpy of reaction RuBr3
-#	Enthalpy of formation:	-147.76 kJ/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction RuBr3
+#         Enthalpy of formation:        -147.76 kJ/mol
 
 RuCl3
        RuCl3 = Ru+3 + 3 Cl-
         log_k 10.8215
-	-delta_H 0 # Not possible to calculate enthalpy of reaction RuCl3
-#	Enthalpy of formation:	-221.291 kJ/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction RuCl3
+#         Enthalpy of formation:        -221.291 kJ/mol
 
 RuI3
        RuI3 = Ru+3 + 3 I-
         log_k -12.4614
-	-delta_H 0 # Not possible to calculate enthalpy of reaction RuI3
-#	Enthalpy of formation:	-58.425 kJ/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction RuI3
+#         Enthalpy of formation:        -58.425 kJ/mol
 
 RuO2
        RuO2 + 2 H+ = Ru(OH)2+2
         log_k -5.4835
-	-delta_H 0 # Not possible to calculate enthalpy of reaction RuO2
-#	Enthalpy of formation:	-307.233 kJ/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction RuO2
+#         Enthalpy of formation:        -307.233 kJ/mol
 
 RuO2:2H2O(am)
        RuO2:2H2O + 2 H+ = Ru(OH)2+2 + 2 H2O
         log_k 0.9045
-	-delta_H 0 # Not possible to calculate enthalpy of reaction RuO2:2H2O(am)
-#	Enthalpy of formation:	0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction RuO2:2H2O(am)
+#         Enthalpy of formation:        0 kcal/mol
 
 RuO4
        RuO4 = RuO4
         log_k -0.9636
-	-delta_H 6.305 kJ/mol # Calculated enthalpy of reaction RuO4
-#	Enthalpy of formation:	-244.447 kJ/mol
+          -delta_H 6.305 kJ/mol # Calculated enthalpy of reaction RuO4
+#         Enthalpy of formation:        -244.447 kJ/mol
 
 RuSe2
        RuSe2 + 2 H2O = Ru(OH)2+2 + 2 H+ + 2 Se-2
         log_k -113.7236
-	-delta_H 0 # Not possible to calculate enthalpy of reaction RuSe2
-#	Enthalpy of formation:	-146.274 kJ/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction RuSe2
+#         Enthalpy of formation:        -146.274 kJ/mol
 
 Rutherfordine
         UO2CO3 + H+ = HCO3- + UO2+2
         log_k -4.1064
-	-delta_H -19.4032 kJ/mol # Calculated enthalpy of reaction Rutherfordine
-#	Enthalpy of formation:	-1689.53 kJ/mol
+          -delta_H -19.4032 kJ/mol # Calculated enthalpy of reaction Rutherfordine
+#         Enthalpy of formation:        -1689.53 kJ/mol
         -analytic -8.8224e+1 -3.1434e-2 2.6675e+3 3.4161e+1 4.165e+1
 #       -Range:  0-300
 
 Rutile
         TiO2 + 2 H2O = Ti(OH)4
         log_k -9.6452
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Rutile
-#	Enthalpy of formation:	-226.107 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Rutile
+#         Enthalpy of formation:        -226.107 kcal/mol
 
 S
        S + H2O = 0.5 O2 + H+ + HS-
         log_k -45.098
-	-delta_H 263.663 kJ/mol # Calculated enthalpy of reaction S
-#	Enthalpy of formation:	0 kJ/mol
+          -delta_H 263.663 kJ/mol # Calculated enthalpy of reaction S
+#         Enthalpy of formation:        0 kJ/mol
         -analytic -8.8928e+1 -2.8454e-2 -1.1516e+4 3.6747e+1 -1.7966e+2
 #       -Range:  0-300
 
 Safflorite
         CoAs2 + 2 H2O + H+ + 0.5 O2 = AsH3 + Co+2 + H2AsO3-
         log_k -3.6419
-	-delta_H -52.7226 kJ/mol # Calculated enthalpy of reaction Safflorite
-#	Enthalpy of formation:	-23.087 kcal/mol
+          -delta_H -52.7226 kJ/mol # Calculated enthalpy of reaction Safflorite
+#         Enthalpy of formation:        -23.087 kcal/mol
 
 Saleeite
         Mg(UO2)2(PO4)2 + 2 H+ = Mg+2 + 2 HPO4-2 + 2 UO2+2
         log_k -19.4575
-	-delta_H -110.816 kJ/mol # Calculated enthalpy of reaction Saleeite
-#	Enthalpy of formation:	-1189.61 kcal/mol
+          -delta_H -110.816 kJ/mol # Calculated enthalpy of reaction Saleeite
+#         Enthalpy of formation:        -1189.61 kcal/mol
         -analytic -6.0028e+1 -4.4391e-2 3.9168e+3 1.6428e+1 6.6533e+1
 #       -Range:  0-200
 
 Sanbornite
         BaSi2O5 + 2 H+ = Ba+2 + H2O + 2 SiO2
         log_k 9.4753
-	-delta_H -31.0845 kJ/mol # Calculated enthalpy of reaction Sanbornite
-#	Enthalpy of formation:	-2547.8 kJ/mol
+          -delta_H -31.0845 kJ/mol # Calculated enthalpy of reaction Sanbornite
+#         Enthalpy of formation:        -2547.8 kJ/mol
         -analytic -2.5381e+1 1.2999e-2 1.233e+4 2.1053e+0 -1.3913e+6
 #       -Range:  0-300
 
 Sanidine_high
         KAlSi3O8 + 4 H+ = Al+3 + K+ + 2 H2O + 3 SiO2
         log_k 0.9239
-	-delta_H -35.0284 kJ/mol # Calculated enthalpy of reaction Sanidine_high
-#	Enthalpy of formation:	-946.538 kcal/mol
+          -delta_H -35.0284 kJ/mol # Calculated enthalpy of reaction Sanidine_high
+#         Enthalpy of formation:        -946.538 kcal/mol
         -analytic -3.4889e+0 1.4495e-2 1.2856e+4 -9.8978e+0 -1.6572e+6
 #       -Range:  0-300
 
 Saponite-Ca
         Ca.165Mg3Al.33Si3.67O10(OH)2 + 7.32 H+ = 0.165 Ca+2 + 0.33 Al+3 + 3 Mg+2 + 3.67 SiO2 + 4.66 H2O
         log_k 26.29
-	-delta_H -207.971 kJ/mol # Calculated enthalpy of reaction Saponite-Ca
-#	Enthalpy of formation:	-1436.51 kcal/mol
+          -delta_H -207.971 kJ/mol # Calculated enthalpy of reaction Saponite-Ca
+#         Enthalpy of formation:        -1436.51 kcal/mol
         -analytic -4.6904e+1 6.2555e-3 2.2572e+4 5.3198e+0 -1.5725e+6
 #       -Range:  0-300
 
 Saponite-Cs
         Cs.33Si3.67Al.33Mg3O10(OH)2 + 7.32 H+ = 0.33 Al+3 + 0.33 Cs+ + 3 Mg+2 + 3.67 SiO2 + 4.66 H2O
         log_k 25.8528
-	-delta_H -195.407 kJ/mol # Calculated enthalpy of reaction Saponite-Cs
-#	Enthalpy of formation:	-1438.44 kcal/mol
+          -delta_H -195.407 kJ/mol # Calculated enthalpy of reaction Saponite-Cs
+#         Enthalpy of formation:        -1438.44 kcal/mol
         -analytic -7.7732e+1 -3.6418e-5 2.3346e+4 1.7578e+1 -1.6319e+6
 #       -Range:  0-300
 
 Saponite-H
         H.33Mg3Al.33Si3.67O10(OH)2 + 6.99 H+ = 0.33 Al+3 + 3 Mg+2 + 3.67 SiO2 + 4.66 H2O
         log_k 25.3321
-	-delta_H -200.235 kJ/mol # Calculated enthalpy of reaction Saponite-H
-#	Enthalpy of formation:	-1416.94 kcal/mol
+          -delta_H -200.235 kJ/mol # Calculated enthalpy of reaction Saponite-H
+#         Enthalpy of formation:        -1416.94 kcal/mol
         -analytic -3.9828e+1 8.9566e-3 2.2165e+4 2.3941e+0 -1.5933e+6
 #       -Range:  0-300
 
 Saponite-K
         K.33Mg3Al.33Si3.67O10(OH)2 + 7.32 H+ = 0.33 Al+3 + 0.33 K+ + 3 Mg+2 + 3.67 SiO2 + 4.66 H2O
         log_k 26.0075
-	-delta_H -196.402 kJ/mol # Calculated enthalpy of reaction Saponite-K
-#	Enthalpy of formation:	-1437.74 kcal/mol
+          -delta_H -196.402 kJ/mol # Calculated enthalpy of reaction Saponite-K
+#         Enthalpy of formation:        -1437.74 kcal/mol
         -analytic 3.2113e+1 1.8392e-2 1.7918e+4 -2.2874e+1 -1.3542e+6
 #       -Range:  0-300
 
 Saponite-Mg
         Mg3.165Al.33Si3.67O10(OH)2 + 7.32 H+ = 0.33 Al+3 + 3.165 Mg+2 + 3.67 SiO2 + 4.66 H2O
         log_k 26.2523
-	-delta_H -210.822 kJ/mol # Calculated enthalpy of reaction Saponite-Mg
-#	Enthalpy of formation:	-1432.79 kcal/mol
+          -delta_H -210.822 kJ/mol # Calculated enthalpy of reaction Saponite-Mg
+#         Enthalpy of formation:        -1432.79 kcal/mol
         -analytic 9.8888e+0 1.432e-2 1.9418e+4 -1.5259e+1 -1.3716e+6
 #       -Range:  0-300
 
 Saponite-Na
         Na.33Mg3Al.33Si3.67O10(OH)2 + 7.32 H+ = 0.33 Al+3 + 0.33 Na+ + 3 Mg+2 + 3.67 SiO2 + 4.66 H2O
         log_k 26.3459
-	-delta_H -201.401 kJ/mol # Calculated enthalpy of reaction Saponite-Na
-#	Enthalpy of formation:	-1435.61 kcal/mol
+          -delta_H -201.401 kJ/mol # Calculated enthalpy of reaction Saponite-Na
+#         Enthalpy of formation:        -1435.61 kcal/mol
         -analytic -6.7611e+1 4.7327e-3 2.3586e+4 1.2868e+1 -1.6493e+6
 #       -Range:  0-300
 
 Sb
        Sb + 1.5 H2O + 0.75 O2 = Sb(OH)3
         log_k 52.7918
-	-delta_H -335.931 kJ/mol # Calculated enthalpy of reaction Sb
-#	Enthalpy of formation:	0 kJ/mol
+          -delta_H -335.931 kJ/mol # Calculated enthalpy of reaction Sb
+#         Enthalpy of formation:        0 kJ/mol
 
 Sb(OH)3
        Sb(OH)3 = Sb(OH)3
         log_k -7.0953
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Sb(OH)3
-#	Enthalpy of formation:	0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Sb(OH)3
+#         Enthalpy of formation:        0 kcal/mol
 
 Sb2O3
        Sb2O3 + 3 H2O = 2 Sb(OH)3
         log_k -8.96
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Sb2O3
-#	Enthalpy of formation:	0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Sb2O3
+#         Enthalpy of formation:        0 kcal/mol
         -analytic 2.3982e+0 -7.6326e-5 -3.3787e+3 0e+0 0e+0
 #       -Range:  0-300
 
 Sb2O4
        Sb2O4 + 3 H2O = 0.5 O2 + 2 Sb(OH)3
         log_k -39.6139
-	-delta_H 211.121 kJ/mol # Calculated enthalpy of reaction Sb2O4
-#	Enthalpy of formation:	-907.251 kJ/mol
+          -delta_H 211.121 kJ/mol # Calculated enthalpy of reaction Sb2O4
+#         Enthalpy of formation:        -907.251 kJ/mol
 
 Sb2O5
        Sb2O5 + 3 H2O = O2 + 2 Sb(OH)3
         log_k -46.932
-	-delta_H 269.763 kJ/mol # Calculated enthalpy of reaction Sb2O5
-#	Enthalpy of formation:	-971.96 kJ/mol
+          -delta_H 269.763 kJ/mol # Calculated enthalpy of reaction Sb2O5
+#         Enthalpy of formation:        -971.96 kJ/mol
 
 Sb4O6(cubic)
        Sb4O6 + 6 H2O = 4 Sb(OH)3
         log_k -19.6896
-	-delta_H 59.898 kJ/mol # Calculated enthalpy of reaction Sb4O6(cubic)
-#	Enthalpy of formation:	-1440.02 kJ/mol
+          -delta_H 59.898 kJ/mol # Calculated enthalpy of reaction Sb4O6(cubic)
+#         Enthalpy of formation:        -1440.02 kJ/mol
 
 Sb4O6(orthorhombic)
        Sb4O6 + 6 H2O = 4 Sb(OH)3
         log_k -17.0442
-	-delta_H 37.314 kJ/mol # Calculated enthalpy of reaction Sb4O6(orthorhombic)
-#	Enthalpy of formation:	-1417.44 kJ/mol
+          -delta_H 37.314 kJ/mol # Calculated enthalpy of reaction Sb4O6(orthorhombic)
+#         Enthalpy of formation:        -1417.44 kJ/mol
 
 SbBr3
        SbBr3 + 3 H2O = Sb(OH)3 + 3 Br- + 3 H+
         log_k 1.0554
-	-delta_H -21.5871 kJ/mol # Calculated enthalpy of reaction SbBr3
-#	Enthalpy of formation:	-259.197 kJ/mol
+          -delta_H -21.5871 kJ/mol # Calculated enthalpy of reaction SbBr3
+#         Enthalpy of formation:        -259.197 kJ/mol
 
 SbCl3
        SbCl3 + 3 H2O = Sb(OH)3 + 3 Cl- + 3 H+
         log_k 0.5878
-	-delta_H -35.393 kJ/mol # Calculated enthalpy of reaction SbCl3
-#	Enthalpy of formation:	-382.12 kJ/mol
+          -delta_H -35.393 kJ/mol # Calculated enthalpy of reaction SbCl3
+#         Enthalpy of formation:        -382.12 kJ/mol
 
 Sc
        Sc + 3 H+ + 0.75 O2 = Sc+3 + 1.5 H2O
         log_k 167.27
-	-delta_H -1033.87 kJ/mol # Calculated enthalpy of reaction Sc
-#	Enthalpy of formation:	0 kJ/mol
+          -delta_H -1033.87 kJ/mol # Calculated enthalpy of reaction Sc
+#         Enthalpy of formation:        0 kJ/mol
         -analytic -6.6922e+1 -2.915e-2 5.4559e+4 2.4189e+1 8.5137e+2
 #       -Range:  0-300
 
 Scacchite
         MnCl2 = Mn+2 + 2 Cl-
         log_k 8.7785
-	-delta_H -73.4546 kJ/mol # Calculated enthalpy of reaction Scacchite
-#	Enthalpy of formation:	-481.302 kJ/mol
+          -delta_H -73.4546 kJ/mol # Calculated enthalpy of reaction Scacchite
+#         Enthalpy of formation:        -481.302 kJ/mol
         -analytic -2.3476e+2 -8.2437e-2 9.0088e+3 9.6128e+1 1.4064e+2
 #       -Range:  0-300
 
 Schoepite
         UO3:2H2O + 2 H+ = UO2+2 + 3 H2O
         log_k 4.8333
-	-delta_H -50.415 kJ/mol # Calculated enthalpy of reaction Schoepite
-#	Enthalpy of formation:	-1826.1 kJ/mol
+          -delta_H -50.415 kJ/mol # Calculated enthalpy of reaction Schoepite
+#         Enthalpy of formation:        -1826.1 kJ/mol
         -analytic 1.3645e+1 1.0884e-2 2.5412e+3 -8.3167e+0 3.9649e+1
 #       -Range:  0-300
 
 Schoepite-dehy(.393)
         UO3:.393H2O + 2 H+ = UO2+2 + 1.393 H2O
         log_k 6.7243
-	-delta_H -69.2728 kJ/mol # Calculated enthalpy of reaction Schoepite-dehy(.393)
-#	Enthalpy of formation:	-1347.9 kJ/mol
+          -delta_H -69.2728 kJ/mol # Calculated enthalpy of reaction Schoepite-dehy(.393)
+#         Enthalpy of formation:        -1347.9 kJ/mol
         -analytic -5.6487e+1 -3.0358e-3 5.7044e+3 1.8179e+1 9.6887e+1
 #       -Range:  0-200
 
 Schoepite-dehy(.648)
         UO3:.648H2O + 2 H+ = UO2+2 + 1.648 H2O
         log_k 6.2063
-	-delta_H -65.4616 kJ/mol # Calculated enthalpy of reaction Schoepite-dehy(.648)
-#	Enthalpy of formation:	-1424.6 kJ/mol
+          -delta_H -65.4616 kJ/mol # Calculated enthalpy of reaction Schoepite-dehy(.648)
+#         Enthalpy of formation:        -1424.6 kJ/mol
         -analytic -6.301e+1 -3.0276e-3 5.8033e+3 2.0471e+1 9.8569e+1
 #       -Range:  0-200
 
 Schoepite-dehy(.85)
         UO3:.85H2O + 2 H+ = UO2+2 + 1.85 H2O
         log_k 5.097
-	-delta_H -56.4009 kJ/mol # Calculated enthalpy of reaction Schoepite-dehy(.85)
-#	Enthalpy of formation:	-1491.4 kJ/mol
+          -delta_H -56.4009 kJ/mol # Calculated enthalpy of reaction Schoepite-dehy(.85)
+#         Enthalpy of formation:        -1491.4 kJ/mol
         -analytic -6.7912e+1 -3.042e-3 5.569e+3 2.2323e+1 9.4593e+1
 #       -Range:  0-200
 
 Schoepite-dehy(.9)
         UO3:.9H2O + 2 H+ = UO2+2 + 1.9 H2O
         log_k 5.0167
-	-delta_H -55.7928 kJ/mol # Calculated enthalpy of reaction Schoepite-dehy(.9)
-#	Enthalpy of formation:	-1506.3 kJ/mol
+          -delta_H -55.7928 kJ/mol # Calculated enthalpy of reaction Schoepite-dehy(.9)
+#         Enthalpy of formation:        -1506.3 kJ/mol
         -analytic -1.5998e+1 -2.0144e-3 3.291e+3 4.2751e+0 5.1358e+1
 #       -Range:  0-300
 
 Schoepite-dehy(1.0)
         UO3:H2O + 2 H+ = UO2+2 + 2 H2O
         log_k 5.1031
-	-delta_H -57.4767 kJ/mol # Calculated enthalpy of reaction Schoepite-dehy(1.0)
-#	Enthalpy of formation:	-1533.2 kJ/mol
+          -delta_H -57.4767 kJ/mol # Calculated enthalpy of reaction Schoepite-dehy(1.0)
+#         Enthalpy of formation:        -1533.2 kJ/mol
         -analytic -7.208e+1 -3.0503e-3 5.8024e+3 2.3695e+1 9.8557e+1
 #       -Range:  0-200
 
 Scolecite
         CaAl2Si3O10:3H2O + 8 H+ = Ca+2 + 2 Al+3 + 3 SiO2 + 7 H2O
         log_k 15.8767
-	-delta_H -204.93 kJ/mol # Calculated enthalpy of reaction Scolecite
-#	Enthalpy of formation:	-6048.92 kJ/mol
+          -delta_H -204.93 kJ/mol # Calculated enthalpy of reaction Scolecite
+#         Enthalpy of formation:        -6048.92 kJ/mol
         -analytic 5.0656e+1 -3.1485e-3 1.0574e+4 -2.5663e+1 -5.2769e+5
 #       -Range:  0-300
 
 Se
        Se + H2O + O2 = SeO3-2 + 2 H+
         log_k 26.1436
-	-delta_H -211.221 kJ/mol # Calculated enthalpy of reaction Se
-#	Enthalpy of formation:	0 kJ/mol
+          -delta_H -211.221 kJ/mol # Calculated enthalpy of reaction Se
+#         Enthalpy of formation:        0 kJ/mol
         -analytic -9.5144e+1 -6.5681e-2 1.0736e+4 4.2358e+1 1.6755e+2
 #       -Range:  0-300
 
 Se2O5
        Se2O5 + 2 H2O = SeO3-2 + SeO4-2 + 4 H+
         log_k 9.5047
-	-delta_H -123.286 kJ/mol # Calculated enthalpy of reaction Se2O5
-#	Enthalpy of formation:	-98.8 kcal/mol
+          -delta_H -123.286 kJ/mol # Calculated enthalpy of reaction Se2O5
+#         Enthalpy of formation:        -98.8 kcal/mol
         -analytic 1.1013e+2 -2.4491e-2 -5.6147e+2 -3.696e+1 -9.5719e+0
 #       -Range:  0-200
 
 SeCl4
        SeCl4 + 3 H2O = SeO3-2 + 4 Cl- + 6 H+
         log_k 14.4361
-	-delta_H -131.298 kJ/mol # Calculated enthalpy of reaction SeCl4
-#	Enthalpy of formation:	-45.1 kcal/mol
+          -delta_H -131.298 kJ/mol # Calculated enthalpy of reaction SeCl4
+#         Enthalpy of formation:        -45.1 kcal/mol
         -analytic -4.0215e+2 -1.8323e-1 1.3074e+4 1.7267e+2 2.0413e+2
 #       -Range:  0-300
 
 SeO3
        SeO3 + H2O = SeO4-2 + 2 H+
         log_k 19.2015
-	-delta_H -143.022 kJ/mol # Calculated enthalpy of reaction SeO3
-#	Enthalpy of formation:	-40.7 kcal/mol
+          -delta_H -143.022 kJ/mol # Calculated enthalpy of reaction SeO3
+#         Enthalpy of formation:        -40.7 kcal/mol
         -analytic -1.4199e+2 -6.4398e-2 9.5505e+3 5.9941e+1 1.4907e+2
 #       -Range:  0-300
 
 Sellaite
         MgF2 = Mg+2 + 2 F-
         log_k -9.3843
-	-delta_H -12.4547 kJ/mol # Calculated enthalpy of reaction Sellaite
-#	Enthalpy of formation:	-1124.2 kJ/mol
+          -delta_H -12.4547 kJ/mol # Calculated enthalpy of reaction Sellaite
+#         Enthalpy of formation:        -1124.2 kJ/mol
         -analytic -2.6901e+2 -8.5487e-2 6.8237e+3 1.0595e+2 1.0656e+2
 #       -Range:  0-300
 
 Sepiolite
         Mg4Si6O15(OH)2:6H2O + 8 H+ = 4 Mg+2 + 6 SiO2 + 11 H2O
         log_k 30.4439
-	-delta_H -157.339 kJ/mol # Calculated enthalpy of reaction Sepiolite
-#	Enthalpy of formation:	-2418 kcal/mol
+          -delta_H -157.339 kJ/mol # Calculated enthalpy of reaction Sepiolite
+#         Enthalpy of formation:        -2418 kcal/mol
         -analytic 1.869e+1 4.7544e-2 2.6765e+4 -2.5301e+1 -2.6498e+6
 #       -Range:  0-300
 
 Shcherbinaite
         V2O5 + 2 H+ = H2O + 2 VO2+
         log_k -1.452
-	-delta_H -34.7917 kJ/mol # Calculated enthalpy of reaction Shcherbinaite
-#	Enthalpy of formation:	-1550.6 kJ/mol
+          -delta_H -34.7917 kJ/mol # Calculated enthalpy of reaction Shcherbinaite
+#         Enthalpy of formation:        -1550.6 kJ/mol
         -analytic -1.4791e+2 -2.2464e-2 6.6865e+3 5.2832e+1 1.0438e+2
 #       -Range:  0-300
 
 Si
        Si + O2 = SiO2
         log_k 148.9059
-	-delta_H -865.565 kJ/mol # Calculated enthalpy of reaction Si
-#	Enthalpy of formation:	0 kJ/mol
+          -delta_H -865.565 kJ/mol # Calculated enthalpy of reaction Si
+#         Enthalpy of formation:        0 kJ/mol
         -analytic -5.7245e+2 -7.6302e-2 8.3516e+4 2.0045e+2 -2.8494e+6
 #       -Range:  0-300
 
 SiO2(am)
        SiO2 = SiO2
         log_k -2.7136
-	-delta_H 20.0539 kJ/mol # Calculated enthalpy of reaction SiO2(am)
-#	Enthalpy of formation:	-214.568 kcal/mol
+          -delta_H 20.0539 kJ/mol # Calculated enthalpy of reaction SiO2(am)
+#         Enthalpy of formation:        -214.568 kcal/mol
         -analytic 1.2109e+0 7.0767e-3 2.3634e+3 -3.4449e+0 -4.8591e+5
 #       -Range:  0-300
 
 Siderite
         FeCO3 + H+ = Fe+2 + HCO3-
         log_k -0.192
-	-delta_H -32.5306 kJ/mol # Calculated enthalpy of reaction Siderite
-#	Enthalpy of formation:	-179.173 kcal/mol
+          -delta_H -32.5306 kJ/mol # Calculated enthalpy of reaction Siderite
+#         Enthalpy of formation:        -179.173 kcal/mol
         -analytic -1.599e+2 -4.9361e-2 5.4947e+3 6.3032e+1 8.5787e+1
 #       -Range:  0-300
 
 Sillimanite
         Al2SiO5 + 6 H+ = SiO2 + 2 Al+3 + 3 H2O
         log_k 16.308
-	-delta_H -238.442 kJ/mol # Calculated enthalpy of reaction Sillimanite
-#	Enthalpy of formation:	-615.099 kcal/mol
+          -delta_H -238.442 kJ/mol # Calculated enthalpy of reaction Sillimanite
+#         Enthalpy of formation:        -615.099 kcal/mol
         -analytic -7.161e+1 -3.2196e-2 1.2493e+4 2.2449e+1 1.9496e+2
 #       -Range:  0-300
 
 Sklodowskite
         Mg(H3O)2(UO2)2(SiO4)2:4H2O + 6 H+ = Mg+2 + 2 SiO2 + 2 UO2+2 + 10 H2O
         log_k 13.7915
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Sklodowskite
-#	Enthalpy of formation:	0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Sklodowskite
+#         Enthalpy of formation:        0 kcal/mol
 
 Sm
        Sm + 2 H+ + 0.5 O2 = H2O + Sm+2
         log_k 133.1614
-	-delta_H -783.944 kJ/mol # Calculated enthalpy of reaction Sm
-#	Enthalpy of formation:	0 kJ/mol
+          -delta_H -783.944 kJ/mol # Calculated enthalpy of reaction Sm
+#         Enthalpy of formation:        0 kJ/mol
         -analytic -7.1599e+1 -2.0083e-2 4.2693e+4 2.7291e+1 6.6621e+2
 #       -Range:  0-300
 
 Sm(OH)3
        Sm(OH)3 + 3 H+ = Sm+3 + 3 H2O
         log_k 16.4852
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Sm(OH)3
-#	Enthalpy of formation:	0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Sm(OH)3
+#         Enthalpy of formation:        0 kcal/mol
 
 Sm(OH)3(am)
        Sm(OH)3 + 3 H+ = Sm+3 + 3 H2O
         log_k 18.5852
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Sm(OH)3(am)
-#	Enthalpy of formation:	0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Sm(OH)3(am)
+#         Enthalpy of formation:        0 kcal/mol
 
 Sm2(CO3)3
        Sm2(CO3)3 + 3 H+ = 2 Sm+3 + 3 HCO3-
         log_k -3.5136
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Sm2(CO3)3
-#	Enthalpy of formation:	0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Sm2(CO3)3
+#         Enthalpy of formation:        0 kcal/mol
 
 Sm2(SO4)3
        Sm2(SO4)3 = 2 Sm+3 + 3 SO4-2
         log_k -9.8
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Sm2(SO4)3
-#	Enthalpy of formation:	0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Sm2(SO4)3
+#         Enthalpy of formation:        0 kcal/mol
 
 Sm2O3
        Sm2O3 + 6 H+ = 2 Sm+3 + 3 H2O
         log_k 42.9
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Sm2O3
-#	Enthalpy of formation:	0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Sm2O3
+#         Enthalpy of formation:        0 kcal/mol
 
 SmF3:.5H2O
        SmF3:.5H2O = 0.5 H2O + Sm+3 + 3 F-
         log_k -17.5
-	-delta_H 0 # Not possible to calculate enthalpy of reaction SmF3:.5H2O
-#	Enthalpy of formation:	0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction SmF3:.5H2O
+#         Enthalpy of formation:        0 kcal/mol
 
 SmPO4:10H2O
        SmPO4:10H2O + H+ = HPO4-2 + Sm+3 + 10 H2O
         log_k -12.1782
-	-delta_H 0 # Not possible to calculate enthalpy of reaction SmPO4:10H2O
-#	Enthalpy of formation:	0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction SmPO4:10H2O
+#         Enthalpy of formation:        0 kcal/mol
 
 Smectite-high-Fe-Mg
 #        Ca.025Na.1K.2Fe++.5Fe+++.2Mg1.15Al1.25Si3.5H2O12 +8.0000 H+  =  + 0.0250 Ca++ + 0.1000 Na+ + 0.2000 Fe+++ + 0.2000 K+ + 0.5000 Fe++ + 1.1500 Mg++ + 1.2500 Al+++ + 3.5000 SiO2 + 5.0000 H2O
         Ca.025Na.1K.2Fe.5Fe.2Mg1.15Al1.25Si3.5H2O12 + 8 H+ = 0.025 Ca+2 + 0.1 Na+ + 0.2 Fe+3 + 0.2 K+ + 0.5 Fe+2 + 1.15 Mg+2 + 1.25 Al+3 + 3.5 SiO2 + 5 H2O
         log_k 17.42
-	-delta_H -199.841 kJ/mol # Calculated enthalpy of reaction Smectite-high-Fe-Mg
-#	Enthalpy of formation:	-1351.39 kcal/mol
+          -delta_H -199.841 kJ/mol # Calculated enthalpy of reaction Smectite-high-Fe-Mg
+#         Enthalpy of formation:        -1351.39 kcal/mol
         -analytic -9.6102e+0 1.2551e-3 1.8157e+4 -7.9862e+0 -1.3005e+6
 #       -Range:  0-300
 
@@ -15637,1456 +15637,1456 @@ Smectite-low-Fe-Mg
 #        Ca.02Na.15K.2Fe++.29Fe+++.16Mg.9Al1.25Si3.75H2O1 +7.0000 H+  =  + 0.0200 Ca++ + 0.1500 Na+ + 0.1600 Fe+++ + 0.2000 K+ + 0.2900 Fe++ + 0.9000 Mg++ + 1.2500 Al+++ + 3.7500 SiO2 + 4.5000 H2O
         Ca.02Na.15K.2Fe.29Fe.16Mg.9Al1.25Si3.75H2O12 + 7 H+ = 0.02 Ca+2 + 0.15 Na+ + 0.16 Fe+3 + 0.2 K+ + 0.29 Fe+2 + 0.9 Mg+2 + 1.25 Al+3 + 3.75 SiO2 + 4.5 H2O
         log_k 11.0405
-	-delta_H -144.774 kJ/mol # Calculated enthalpy of reaction Smectite-low-Fe-Mg
-#	Enthalpy of formation:	-1352.12 kcal/mol
+          -delta_H -144.774 kJ/mol # Calculated enthalpy of reaction Smectite-low-Fe-Mg
+#         Enthalpy of formation:        -1352.12 kcal/mol
         -analytic -1.7003e+1 6.9848e-3 1.8359e+4 -6.8896e+0 -1.6637e+6
 #       -Range:  0-300
 
 Smithsonite
         ZnCO3 + H+ = HCO3- + Zn+2
         log_k 0.4633
-	-delta_H -30.5348 kJ/mol # Calculated enthalpy of reaction Smithsonite
-#	Enthalpy of formation:	-194.26 kcal/mol
+          -delta_H -30.5348 kJ/mol # Calculated enthalpy of reaction Smithsonite
+#         Enthalpy of formation:        -194.26 kcal/mol
         -analytic -1.6452e+2 -5.0231e-2 5.5925e+3 6.5139e+1 8.7314e+1
 #       -Range:  0-300
 
 Sn
        Sn + 2 H+ + 0.5 O2 = H2O + Sn+2
         log_k 47.8615
-	-delta_H -288.558 kJ/mol # Calculated enthalpy of reaction Sn
-#	Enthalpy of formation:	0 kcal/mol
+          -delta_H -288.558 kJ/mol # Calculated enthalpy of reaction Sn
+#         Enthalpy of formation:        0 kcal/mol
         -analytic -1.3075e+2 -3.3807e-2 1.9548e+4 5.0382e+1 -1.3868e+5
 #       -Range:  0-300
 
 Sn(OH)2
        Sn(OH)2 + 2 H+ = Sn+2 + 2 H2O
         log_k 1.84
-	-delta_H -19.6891 kJ/mol # Calculated enthalpy of reaction Sn(OH)2
-#	Enthalpy of formation:	-560.774 kJ/mol
+          -delta_H -19.6891 kJ/mol # Calculated enthalpy of reaction Sn(OH)2
+#         Enthalpy of formation:        -560.774 kJ/mol
         -analytic -6.1677e+1 -5.3258e-3 3.3656e+3 2.1748e+1 5.7174e+1
 #       -Range:  0-200
 
 Sn(SO4)2
        Sn(SO4)2 = Sn+4 + 2 SO4-2
         log_k 16.0365
-	-delta_H -159.707 kJ/mol # Calculated enthalpy of reaction Sn(SO4)2
-#	Enthalpy of formation:	-389.4 kcal/mol
+          -delta_H -159.707 kJ/mol # Calculated enthalpy of reaction Sn(SO4)2
+#         Enthalpy of formation:        -389.4 kcal/mol
         -analytic 1.7787e+1 -5.1758e-2 3.7671e+3 4.1861e-1 6.3965e+1
 #       -Range:  0-200
 
 Sn3S4
        Sn3S4 + 4 H+ = Sn+4 + 2 Sn+2 + 4 HS-
         log_k -61.979
-	-delta_H 318.524 kJ/mol # Calculated enthalpy of reaction Sn3S4
-#	Enthalpy of formation:	-88.5 kcal/mol
+          -delta_H 318.524 kJ/mol # Calculated enthalpy of reaction Sn3S4
+#         Enthalpy of formation:        -88.5 kcal/mol
         -analytic -8.1325e+1 -7.4589e-2 -1.7953e+4 4.1138e+1 -3.0484e+2
 #       -Range:  0-200
 
 SnBr2
        SnBr2 = Sn+2 + 2 Br-
         log_k -1.4369
-	-delta_H 8.24248 kJ/mol # Calculated enthalpy of reaction SnBr2
-#	Enthalpy of formation:	-62.15 kcal/mol
+          -delta_H 8.24248 kJ/mol # Calculated enthalpy of reaction SnBr2
+#         Enthalpy of formation:        -62.15 kcal/mol
         -analytic 2.5384e+1 -1.735e-2 -2.6653e+3 -5.14e+0 -4.5269e+1
 #       -Range:  0-200
 
 SnBr4
        SnBr4 = Sn+4 + 4 Br-
         log_k 11.1272
-	-delta_H -78.3763 kJ/mol # Calculated enthalpy of reaction SnBr4
-#	Enthalpy of formation:	-377.391 kJ/mol
+          -delta_H -78.3763 kJ/mol # Calculated enthalpy of reaction SnBr4
+#         Enthalpy of formation:        -377.391 kJ/mol
         -analytic 1.3516e+1 -5.5193e-2 -8.1888e+1 5.7935e+0 -1.394e+0
 #       -Range:  0-200
 
 SnCl2
        SnCl2 = Sn+2 + 2 Cl-
         log_k 0.3225
-	-delta_H -11.9913 kJ/mol # Calculated enthalpy of reaction SnCl2
-#	Enthalpy of formation:	-79.1 kcal/mol
+          -delta_H -11.9913 kJ/mol # Calculated enthalpy of reaction SnCl2
+#         Enthalpy of formation:        -79.1 kcal/mol
         -analytic 7.9717e+0 -2.1475e-2 -1.1676e+3 1.0749e+0 -1.9829e+1
 #       -Range:  0-200
 
 SnSO4
        SnSO4 = SO4-2 + Sn+2
         log_k -23.9293
-	-delta_H 96.232 kJ/mol # Calculated enthalpy of reaction SnSO4
-#	Enthalpy of formation:	-242.5 kcal/mol
+          -delta_H 96.232 kJ/mol # Calculated enthalpy of reaction SnSO4
+#         Enthalpy of formation:        -242.5 kcal/mol
         -analytic 3.0046e+1 -1.4238e-2 -7.5915e+3 -9.8122e+0 -1.2892e+2
 #       -Range:  0-200
 
 SnSe
        SnSe = Se-2 + Sn+2
         log_k -32.9506
-	-delta_H 0 # Not possible to calculate enthalpy of reaction SnSe
-#	Enthalpy of formation:	-21.2 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction SnSe
+#         Enthalpy of formation:        -21.2 kcal/mol
         -analytic 4.2342e+0 9.5462e-4 -8.0009e+3 -4.2997e+0 -1.3587e+2
 #       -Range:  0-200
 
 SnSe2
        SnSe2 = Sn+4 + 2 Se-2
         log_k -66.657
-	-delta_H 0 # Not possible to calculate enthalpy of reaction SnSe2
-#	Enthalpy of formation:	-29.8 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction SnSe2
+#         Enthalpy of formation:        -29.8 kcal/mol
         -analytic -3.6819e+1 -2.0966e-2 -1.5197e+4 1.107e+1 -2.5806e+2
 #       -Range:  0-200
 
 Soddyite
         (UO2)2SiO4:2H2O + 4 H+ = SiO2 + 2 UO2+2 + 4 H2O
         log_k 0.392
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Soddyite
-#	Enthalpy of formation:	0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Soddyite
+#         Enthalpy of formation:        0 kcal/mol
 
 Sphaerocobaltite
         CoCO3 + H+ = Co+2 + HCO3-
         log_k -0.2331
-	-delta_H -30.7064 kJ/mol # Calculated enthalpy of reaction Sphaerocobaltite
-#	Enthalpy of formation:	-171.459 kcal/mol
+          -delta_H -30.7064 kJ/mol # Calculated enthalpy of reaction Sphaerocobaltite
+#         Enthalpy of formation:        -171.459 kcal/mol
         -analytic -1.5709e+2 -4.8957e-2 5.3158e+3 6.2075e+1 8.2995e+1
 #       -Range:  0-300
 
 Sphalerite
         ZnS + H+ = HS- + Zn+2
         log_k -11.44
-	-delta_H 35.5222 kJ/mol # Calculated enthalpy of reaction Sphalerite
-#	Enthalpy of formation:	-49 kcal/mol
+          -delta_H 35.5222 kJ/mol # Calculated enthalpy of reaction Sphalerite
+#         Enthalpy of formation:        -49 kcal/mol
         -analytic -1.5497e+2 -4.8953e-2 1.785e+3 6.1472e+1 2.7899e+1
 #       -Range:  0-300
 
 Spinel
         Al2MgO4 + 8 H+ = Mg+2 + 2 Al+3 + 4 H2O
         log_k 37.6295
-	-delta_H -398.108 kJ/mol # Calculated enthalpy of reaction Spinel
-#	Enthalpy of formation:	-546.847 kcal/mol
+          -delta_H -398.108 kJ/mol # Calculated enthalpy of reaction Spinel
+#         Enthalpy of formation:        -546.847 kcal/mol
         -analytic -3.3895e+2 -8.3595e-2 2.9251e+4 1.226e+2 4.5654e+2
 #       -Range:  0-300
 
 Spinel-Co
         Co3O4 + 8 H+ = Co+2 + 2 Co+3 + 4 H2O
         log_k -6.4852
-	-delta_H -126.415 kJ/mol # Calculated enthalpy of reaction Spinel-Co
-#	Enthalpy of formation:	-891 kJ/mol
+          -delta_H -126.415 kJ/mol # Calculated enthalpy of reaction Spinel-Co
+#         Enthalpy of formation:        -891 kJ/mol
         -analytic -3.2239e+2 -8.0782e-2 1.4635e+4 1.1755e+2 2.2846e+2
 #       -Range:  0-300
 
 Spodumene
         LiAlSi2O6 + 4 H+ = Al+3 + Li+ + 2 H2O + 2 SiO2
         log_k 6.9972
-	-delta_H -89.1817 kJ/mol # Calculated enthalpy of reaction Spodumene
-#	Enthalpy of formation:	-3054.75 kJ/mol
+          -delta_H -89.1817 kJ/mol # Calculated enthalpy of reaction Spodumene
+#         Enthalpy of formation:        -3054.75 kJ/mol
         -analytic -9.8111e+0 2.1191e-3 9.692e+3 -3.0484e+0 -7.8822e+5
 #       -Range:  0-300
 
 Sr
        Sr + 2 H+ + 0.5 O2 = H2O + Sr+2
         log_k 141.7816
-	-delta_H -830.679 kJ/mol # Calculated enthalpy of reaction Sr
-#	Enthalpy of formation:	0 kJ/mol
+          -delta_H -830.679 kJ/mol # Calculated enthalpy of reaction Sr
+#         Enthalpy of formation:        0 kJ/mol
         -analytic -1.6271e+2 -3.1212e-2 5.152e+4 5.9178e+1 -4.839e+5
 #       -Range:  0-300
 
 Sr(NO3)2
        Sr(NO3)2 = Sr+2 + 2 NO3-
         log_k 1.1493
-	-delta_H 13.7818 kJ/mol # Calculated enthalpy of reaction Sr(NO3)2
-#	Enthalpy of formation:	-978.311 kJ/mol
+          -delta_H 13.7818 kJ/mol # Calculated enthalpy of reaction Sr(NO3)2
+#         Enthalpy of formation:        -978.311 kJ/mol
         -analytic 2.8914e+0 -1.2487e-2 -1.4872e+3 2.8124e+0 -2.5256e+1
 #       -Range:  0-200
 
 Sr(NO3)2:4H2O
        Sr(NO3)2:4H2O = Sr+2 + 2 NO3- + 4 H2O
         log_k 0.6976
-	-delta_H 47.9045 kJ/mol # Calculated enthalpy of reaction Sr(NO3)2:4H2O
-#	Enthalpy of formation:	-2155.79 kJ/mol
+          -delta_H 47.9045 kJ/mol # Calculated enthalpy of reaction Sr(NO3)2:4H2O
+#         Enthalpy of formation:        -2155.79 kJ/mol
         -analytic -8.4518e+1 -9.1155e-3 1.0856e+3 3.4061e+1 1.8464e+1
 #       -Range:  0-200
 
 Sr(OH)2
        Sr(OH)2 + 2 H+ = Sr+2 + 2 H2O
         log_k 27.5229
-	-delta_H -153.692 kJ/mol # Calculated enthalpy of reaction Sr(OH)2
-#	Enthalpy of formation:	-968.892 kJ/mol
+          -delta_H -153.692 kJ/mol # Calculated enthalpy of reaction Sr(OH)2
+#         Enthalpy of formation:        -968.892 kJ/mol
         -analytic -5.1871e+1 -2.9123e-3 1.0175e+4 1.8643e+1 1.728e+2
 #       -Range:  0-200
 
 Sr2SiO4
        Sr2SiO4 + 4 H+ = SiO2 + 2 H2O + 2 Sr+2
         log_k 42.8076
-	-delta_H -244.583 kJ/mol # Calculated enthalpy of reaction Sr2SiO4
-#	Enthalpy of formation:	-2306.61 kJ/mol
+          -delta_H -244.583 kJ/mol # Calculated enthalpy of reaction Sr2SiO4
+#         Enthalpy of formation:        -2306.61 kJ/mol
         -analytic 3.0319e+1 2.0204e-3 1.2729e+4 -1.1584e+1 -1.948e+5
 #       -Range:  0-300
 
 Sr3(AsO4)2
        Sr3(AsO4)2 + 4 H+ = 2 H2AsO4- + 3 Sr+2
         log_k 20.6256
-	-delta_H -152.354 kJ/mol # Calculated enthalpy of reaction Sr3(AsO4)2
-#	Enthalpy of formation:	-3319.49 kJ/mol
+          -delta_H -152.354 kJ/mol # Calculated enthalpy of reaction Sr3(AsO4)2
+#         Enthalpy of formation:        -3319.49 kJ/mol
         -analytic -8.4749e+1 -2.9367e-2 9.5849e+3 3.3126e+1 1.6279e+2
 #       -Range:  0-200
 
 SrBr2
        SrBr2 = Sr+2 + 2 Br-
         log_k 13.1128
-	-delta_H -75.106 kJ/mol # Calculated enthalpy of reaction SrBr2
-#	Enthalpy of formation:	-718.808 kJ/mol
+          -delta_H -75.106 kJ/mol # Calculated enthalpy of reaction SrBr2
+#         Enthalpy of formation:        -718.808 kJ/mol
         -analytic -1.8512e+2 -7.2423e-2 7.6861e+3 7.8401e+1 1.1999e+2
 #       -Range:  0-300
 
 SrBr2:6H2O
        SrBr2:6H2O = Sr+2 + 2 Br- + 6 H2O
         log_k 3.6678
-	-delta_H 23.367 kJ/mol # Calculated enthalpy of reaction SrBr2:6H2O
-#	Enthalpy of formation:	-2532.31 kJ/mol
+          -delta_H 23.367 kJ/mol # Calculated enthalpy of reaction SrBr2:6H2O
+#         Enthalpy of formation:        -2532.31 kJ/mol
         -analytic -2.247e+2 -6.792e-2 4.9432e+3 9.3758e+1 7.72e+1
 #       -Range:  0-300
 
 SrBr2:H2O
        SrBr2:H2O = H2O + Sr+2 + 2 Br-
         log_k 9.6057
-	-delta_H -47.5853 kJ/mol # Calculated enthalpy of reaction SrBr2:H2O
-#	Enthalpy of formation:	-1032.17 kJ/mol
+          -delta_H -47.5853 kJ/mol # Calculated enthalpy of reaction SrBr2:H2O
+#         Enthalpy of formation:        -1032.17 kJ/mol
         -analytic -1.9103e+2 -7.1402e-2 6.6358e+3 8.0673e+1 1.036e+2
 #       -Range:  0-300
 
 SrCl2
        SrCl2 = Sr+2 + 2 Cl-
         log_k 7.9389
-	-delta_H -55.0906 kJ/mol # Calculated enthalpy of reaction SrCl2
-#	Enthalpy of formation:	-829.976 kJ/mol
+          -delta_H -55.0906 kJ/mol # Calculated enthalpy of reaction SrCl2
+#         Enthalpy of formation:        -829.976 kJ/mol
         -analytic -2.0097e+2 -7.6193e-2 7.0396e+3 8.405e+1 1.0991e+2
 #       -Range:  0-300
 
 SrCl2:2H2O
        SrCl2:2H2O = Sr+2 + 2 Cl- + 2 H2O
         log_k 3.3248
-	-delta_H -17.7313 kJ/mol # Calculated enthalpy of reaction SrCl2:2H2O
-#	Enthalpy of formation:	-1439.01 kJ/mol
+          -delta_H -17.7313 kJ/mol # Calculated enthalpy of reaction SrCl2:2H2O
+#         Enthalpy of formation:        -1439.01 kJ/mol
         -analytic -2.1551e+2 -7.4349e-2 5.94e+3 8.933e+1 9.2752e+1
 #       -Range:  0-300
 
 SrCl2:6H2O
        SrCl2:6H2O = Sr+2 + 2 Cl- + 6 H2O
         log_k 1.5038
-	-delta_H 24.6964 kJ/mol # Calculated enthalpy of reaction SrCl2:6H2O
-#	Enthalpy of formation:	-2624.79 kJ/mol
+          -delta_H 24.6964 kJ/mol # Calculated enthalpy of reaction SrCl2:6H2O
+#         Enthalpy of formation:        -2624.79 kJ/mol
         -analytic -1.3225e+2 -1.826e-2 3.7077e+3 5.1224e+1 6.3008e+1
 #       -Range:  0-200
 
 SrCl2:H2O
        SrCl2:H2O = H2O + Sr+2 + 2 Cl-
         log_k 4.7822
-	-delta_H -33.223 kJ/mol # Calculated enthalpy of reaction SrCl2:H2O
-#	Enthalpy of formation:	-1137.68 kJ/mol
+          -delta_H -33.223 kJ/mol # Calculated enthalpy of reaction SrCl2:H2O
+#         Enthalpy of formation:        -1137.68 kJ/mol
         -analytic -2.1825e+2 -7.7851e-2 6.5957e+3 9.0555e+1 1.0298e+2
 #       -Range:  0-300
 
 SrCrO4
        SrCrO4 = CrO4-2 + Sr+2
         log_k -3.8849
-	-delta_H -1.73636 kJ/mol # Calculated enthalpy of reaction SrCrO4
-#	Enthalpy of formation:	-341.855 kcal/mol
+          -delta_H -1.73636 kJ/mol # Calculated enthalpy of reaction SrCrO4
+#         Enthalpy of formation:        -341.855 kcal/mol
         -analytic 2.3424e+1 -1.5589e-2 -2.1393e+3 -6.2628e+0 -3.6337e+1
 #       -Range:  0-200
 
 SrF2
        SrF2 = Sr+2 + 2 F-
         log_k -8.54
-	-delta_H 0 # Not possible to calculate enthalpy of reaction SrF2
-#	Enthalpy of formation:	0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction SrF2
+#         Enthalpy of formation:        0 kcal/mol
 
 SrHPO4
        SrHPO4 = HPO4-2 + Sr+2
         log_k -6.2416
-	-delta_H -19.7942 kJ/mol # Calculated enthalpy of reaction SrHPO4
-#	Enthalpy of formation:	-1823.19 kJ/mol
+          -delta_H -19.7942 kJ/mol # Calculated enthalpy of reaction SrHPO4
+#         Enthalpy of formation:        -1823.19 kJ/mol
         -analytic 5.4057e+0 -1.8533e-2 -8.2021e+2 -1.3667e+0 -1.393e+1
 #       -Range:  0-200
 
 SrI2
        SrI2 = Sr+2 + 2 I-
         log_k 19.2678
-	-delta_H -103.218 kJ/mol # Calculated enthalpy of reaction SrI2
-#	Enthalpy of formation:	-561.494 kJ/mol
+          -delta_H -103.218 kJ/mol # Calculated enthalpy of reaction SrI2
+#         Enthalpy of formation:        -561.494 kJ/mol
         -analytic -1.8168e+2 -7.2083e-2 9.0759e+3 7.7577e+1 1.4167e+2
 #       -Range:  0-300
 
 SrO
        SrO + 2 H+ = H2O + Sr+2
         log_k 41.8916
-	-delta_H -243.875 kJ/mol # Calculated enthalpy of reaction SrO
-#	Enthalpy of formation:	-592.871 kJ/mol
+          -delta_H -243.875 kJ/mol # Calculated enthalpy of reaction SrO
+#         Enthalpy of formation:        -592.871 kJ/mol
         -analytic -5.8463e+1 -1.424e-2 1.4417e+4 2.2725e+1 2.2499e+2
 #       -Range:  0-300
 
 SrS
        SrS + H+ = HS- + Sr+2
         log_k 14.7284
-	-delta_H -93.3857 kJ/mol # Calculated enthalpy of reaction SrS
-#	Enthalpy of formation:	-473.63 kJ/mol
+          -delta_H -93.3857 kJ/mol # Calculated enthalpy of reaction SrS
+#         Enthalpy of formation:        -473.63 kJ/mol
         -analytic -1.3048e+2 -4.4837e-2 7.8429e+3 5.3442e+1 1.2242e+2
 #       -Range:  0-300
 
 SrSeO4
        SrSeO4 = SeO4-2 + Sr+2
         log_k -4.4
-	-delta_H 0 # Not possible to calculate enthalpy of reaction SrSeO4
-#	Enthalpy of formation:	0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction SrSeO4
+#         Enthalpy of formation:        0 kcal/mol
 
 SrSiO3
        SrSiO3 + 2 H+ = H2O + SiO2 + Sr+2
         log_k 14.8438
-	-delta_H -79.6112 kJ/mol # Calculated enthalpy of reaction SrSiO3
-#	Enthalpy of formation:	-1634.83 kJ/mol
+          -delta_H -79.6112 kJ/mol # Calculated enthalpy of reaction SrSiO3
+#         Enthalpy of formation:        -1634.83 kJ/mol
         -analytic 2.2592e+1 6.0821e-3 5.9982e+3 -1.0213e+1 -3.9529e+5
 #       -Range:  0-300
 
 SrUO4(alpha)
        SrUO4 + 4 H+ = Sr+2 + UO2+2 + 2 H2O
         log_k 19.165
-	-delta_H -151.984 kJ/mol # Calculated enthalpy of reaction SrUO4(alpha)
-#	Enthalpy of formation:	-1989.6 kJ/mol
+          -delta_H -151.984 kJ/mol # Calculated enthalpy of reaction SrUO4(alpha)
+#         Enthalpy of formation:        -1989.6 kJ/mol
         -analytic -7.4169e+1 -1.6686e-2 9.8721e+3 2.6345e+1 1.5407e+2
 #       -Range:  0-300
 
 SrZrO3
        SrZrO3 + 4 H+ = H2O + Sr+2 + Zr(OH)2+2
         log_k -131.4664
-	-delta_H 706.983 kJ/mol # Calculated enthalpy of reaction SrZrO3
-#	Enthalpy of formation:	-629.677 kcal/mol
+          -delta_H 706.983 kJ/mol # Calculated enthalpy of reaction SrZrO3
+#         Enthalpy of formation:        -629.677 kcal/mol
         -analytic -5.8512e+1 -9.5738e-3 -3.5254e+4 1.9459e+1 -5.9865e+2
 #       -Range:  0-200
 
 Starkeyite
         MgSO4:4H2O = Mg+2 + SO4-2 + 4 H2O
         log_k -0.9999
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Starkeyite
-#	Enthalpy of formation:	0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Starkeyite
+#         Enthalpy of formation:        0 kcal/mol
 
 Stibnite
         Sb2S3 + 6 H2O = 2 Sb(OH)3 + 3 H+ + 3 HS-
         log_k -53.11
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Stibnite
-#	Enthalpy of formation:	0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Stibnite
+#         Enthalpy of formation:        0 kcal/mol
         -analytic 2.5223e+1 -5.9186e-2 -2.086e+4 3.6892e+0 -3.2551e+2
 #       -Range:  0-300
 
 Stilbite
         Ca1.019Na.136K.006Al2.18Si6.82O18:7.33H2O + 8.72 H+ = 0.006 K+ + 0.136 Na+ + 1.019 Ca+2 + 2.18 Al+3 + 6.82 SiO2 + 11.69 H2O
         log_k 1.0545
-	-delta_H -83.0019 kJ/mol # Calculated enthalpy of reaction Stilbite
-#	Enthalpy of formation:	-11005.7 kJ/mol
+          -delta_H -83.0019 kJ/mol # Calculated enthalpy of reaction Stilbite
+#         Enthalpy of formation:        -11005.7 kJ/mol
         -analytic -2.4483e+1 3.0987e-2 2.8013e+4 -1.5802e+1 -3.4491e+6
 #       -Range:  0-300
 
 Stilleite
         ZnSe = Se-2 + Zn+2
         log_k -23.9693
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Stilleite
-#	Enthalpy of formation:	-37.97 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Stilleite
+#         Enthalpy of formation:        -37.97 kcal/mol
         -analytic -6.1948e+1 -1.7004e-2 -2.4498e+3 2.0712e+1 -3.8209e+1
 #       -Range:  0-300
 
 Strengite
         FePO4:2H2O + H+ = Fe+3 + HPO4-2 + 2 H2O
         log_k -11.3429
-	-delta_H -37.107 kJ/mol # Calculated enthalpy of reaction Strengite
-#	Enthalpy of formation:	-1876.23 kJ/mol
+          -delta_H -37.107 kJ/mol # Calculated enthalpy of reaction Strengite
+#         Enthalpy of formation:        -1876.23 kJ/mol
         -analytic -2.7752e+2 -9.4014e-2 7.6862e+3 1.0846e+2 1.2002e+2
 #       -Range:  0-300
 
 Strontianite
         SrCO3 + H+ = HCO3- + Sr+2
         log_k -0.3137
-	-delta_H -8.23411 kJ/mol # Calculated enthalpy of reaction Strontianite
-#	Enthalpy of formation:	-294.6 kcal/mol
+          -delta_H -8.23411 kJ/mol # Calculated enthalpy of reaction Strontianite
+#         Enthalpy of formation:        -294.6 kcal/mol
         -analytic -1.3577e+2 -4.4884e-2 3.5729e+3 5.5296e+1 5.5791e+1
 #       -Range:  0-300
 
 Sylvite
         KCl = Cl- + K+
         log_k 0.8459
-	-delta_H 17.4347 kJ/mol # Calculated enthalpy of reaction Sylvite
-#	Enthalpy of formation:	-104.37 kcal/mol
+          -delta_H 17.4347 kJ/mol # Calculated enthalpy of reaction Sylvite
+#         Enthalpy of formation:        -104.37 kcal/mol
         -analytic -8.1204e+1 -3.3074e-2 8.2819e+2 3.6014e+1 1.2947e+1
 #       -Range:  0-300
 
 Syngenite
         K2Ca(SO4)2:H2O = Ca+2 + H2O + 2 K+ + 2 SO4-2
         log_k -7.6001
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Syngenite
-#	Enthalpy of formation:	0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Syngenite
+#         Enthalpy of formation:        0 kcal/mol
 
 Tachyhydrite
         Mg2CaCl6:12H2O = Ca+2 + 2 Mg+2 + 6 Cl- + 12 H2O
         log_k 17.1439
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Tachyhydrite
-#	Enthalpy of formation:	0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Tachyhydrite
+#         Enthalpy of formation:        0 kcal/mol
 
 Talc
         Mg3Si4O10(OH)2 + 6 H+ = 3 Mg+2 + 4 H2O + 4 SiO2
         log_k 21.1383
-	-delta_H -148.737 kJ/mol # Calculated enthalpy of reaction Talc
-#	Enthalpy of formation:	-1410.92 kcal/mol
+          -delta_H -148.737 kJ/mol # Calculated enthalpy of reaction Talc
+#         Enthalpy of formation:        -1410.92 kcal/mol
         -analytic 1.1164e+1 2.4724e-2 1.981e+4 -1.7568e+1 -1.8241e+6
 #       -Range:  0-300
 
 Tarapacaite
         K2CrO4 = CrO4-2 + 2 K+
         log_k -0.4037
-	-delta_H 17.8238 kJ/mol # Calculated enthalpy of reaction Tarapacaite
-#	Enthalpy of formation:	-335.4 kcal/mol
+          -delta_H 17.8238 kJ/mol # Calculated enthalpy of reaction Tarapacaite
+#         Enthalpy of formation:        -335.4 kcal/mol
         -analytic 2.7953e+1 -1.0863e-2 -2.7589e+3 -6.4154e+0 -4.6859e+1
 #       -Range:  0-200
 
 Tb
        Tb + 3 H+ + 0.75 O2 = Tb+3 + 1.5 H2O
         log_k 181.417
-	-delta_H -1117.97 kJ/mol # Calculated enthalpy of reaction Tb
-#	Enthalpy of formation:	0 kJ/mol
+          -delta_H -1117.97 kJ/mol # Calculated enthalpy of reaction Tb
+#         Enthalpy of formation:        0 kJ/mol
         -analytic -5.2354e+1 -2.692e-2 5.8391e+4 1.8555e+1 9.1115e+2
 #       -Range:  0-300
 
 Tb(OH)3
        Tb(OH)3 + 3 H+ = Tb+3 + 3 H2O
         log_k 15.6852
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Tb(OH)3
-#	Enthalpy of formation:	0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Tb(OH)3
+#         Enthalpy of formation:        0 kcal/mol
 
 Tb(OH)3(am)
        Tb(OH)3 + 3 H+ = Tb+3 + 3 H2O
         log_k 18.7852
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Tb(OH)3(am)
-#	Enthalpy of formation:	0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Tb(OH)3(am)
+#         Enthalpy of formation:        0 kcal/mol
 
 Tb2(CO3)3
        Tb2(CO3)3 + 3 H+ = 2 Tb+3 + 3 HCO3-
         log_k -3.2136
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Tb2(CO3)3
-#	Enthalpy of formation:	0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Tb2(CO3)3
+#         Enthalpy of formation:        0 kcal/mol
 
 Tb2O3
        Tb2O3 + 6 H+ = 2 Tb+3 + 3 H2O
         log_k 47.1
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Tb2O3
-#	Enthalpy of formation:	0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Tb2O3
+#         Enthalpy of formation:        0 kcal/mol
 
 TbF3:.5H2O
        TbF3:.5H2O = 0.5 H2O + Tb+3 + 3 F-
         log_k -16.7
-	-delta_H 0 # Not possible to calculate enthalpy of reaction TbF3:.5H2O
-#	Enthalpy of formation:	0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction TbF3:.5H2O
+#         Enthalpy of formation:        0 kcal/mol
 
 TbPO4:10H2O
        TbPO4:10H2O + H+ = HPO4-2 + Tb+3 + 10 H2O
         log_k -11.9782
-	-delta_H 0 # Not possible to calculate enthalpy of reaction TbPO4:10H2O
-#	Enthalpy of formation:	0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction TbPO4:10H2O
+#         Enthalpy of formation:        0 kcal/mol
 
 Tc
        Tc + 1.75 O2 + 0.5 H2O = H+ + TcO4-
         log_k 93.5811
-	-delta_H -552.116 kJ/mol # Calculated enthalpy of reaction Tc
-#	Enthalpy of formation:	0 kJ/mol
+          -delta_H -552.116 kJ/mol # Calculated enthalpy of reaction Tc
+#         Enthalpy of formation:        0 kJ/mol
         -analytic 2.267e+1 -1.205e-2 3.0174e+4 -8.4053e+0 -5.2577e+5
 #       -Range:  0-300
 
 Tc(OH)2
        Tc(OH)2 + 3 H+ + 0.25 O2 = Tc+3 + 2.5 H2O
         log_k 5.2714
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Tc(OH)2
-#	Enthalpy of formation:	0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Tc(OH)2
+#         Enthalpy of formation:        0 kcal/mol
 
 Tc(OH)3
        Tc(OH)3 + 3 H+ = Tc+3 + 3 H2O
         log_k -9.2425
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Tc(OH)3
-#	Enthalpy of formation:	0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Tc(OH)3
+#         Enthalpy of formation:        0 kcal/mol
 
 Tc2O7
        Tc2O7 + H2O = 2 H+ + 2 TcO4-
         log_k 13.1077
-	-delta_H -26.5357 kJ/mol # Calculated enthalpy of reaction Tc2O7
-#	Enthalpy of formation:	-1120.16 kJ/mol
+          -delta_H -26.5357 kJ/mol # Calculated enthalpy of reaction Tc2O7
+#         Enthalpy of formation:        -1120.16 kJ/mol
         -analytic 8.7535e+1 1.5366e-2 -1.1919e+3 -3.0317e+1 -2.0271e+1
 #       -Range:  0-200
 
 Tc2S7
        Tc2S7 + 8 H2O = 2 TcO4- + 7 HS- + 9 H+
         log_k -230.241
-	-delta_H 1356.41 kJ/mol # Calculated enthalpy of reaction Tc2S7
-#	Enthalpy of formation:	-615 kJ/mol
+          -delta_H 1356.41 kJ/mol # Calculated enthalpy of reaction Tc2S7
+#         Enthalpy of formation:        -615 kJ/mol
         -analytic 2.456e+2 -4.3355e-2 -8.4192e+4 -7.2967e+1 -1.4298e+3
 #       -Range:  0-200
 
 Tc3O4
        Tc3O4 + 9 H+ + 0.25 O2 = 3 Tc+3 + 4.5 H2O
         log_k -19.2271
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Tc3O4
-#	Enthalpy of formation:	0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Tc3O4
+#         Enthalpy of formation:        0 kcal/mol
 
 Tc4O7
        Tc4O7 + 10 H+ = 2 Tc+3 + 2 TcO+2 + 5 H2O
         log_k -26.0149
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Tc4O7
-#	Enthalpy of formation:	0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Tc4O7
+#         Enthalpy of formation:        0 kcal/mol
 
 TcO2:2H2O(am)
        TcO2:2H2O + 2 H+ = TcO+2 + 3 H2O
         log_k -4.2319
-	-delta_H 0 # Not possible to calculate enthalpy of reaction TcO2:2H2O(am)
-#	Enthalpy of formation:	0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction TcO2:2H2O(am)
+#         Enthalpy of formation:        0 kcal/mol
 
 TcO3
        TcO3 + H2O = TcO4-2 + 2 H+
         log_k -23.1483
-	-delta_H 0 # Not possible to calculate enthalpy of reaction TcO3
-#	Enthalpy of formation:	-540 kJ/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction TcO3
+#         Enthalpy of formation:        -540 kJ/mol
 
 TcOH
        TcOH + 3 H+ + 0.5 O2 = Tc+3 + 2 H2O
         log_k 24.9009
-	-delta_H 0 # Not possible to calculate enthalpy of reaction TcOH
-#	Enthalpy of formation:	0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction TcOH
+#         Enthalpy of formation:        0 kcal/mol
 
 TcS2
        TcS2 + H2O = TcO+2 + 2 HS-
         log_k -65.9742
-	-delta_H 0 # Not possible to calculate enthalpy of reaction TcS2
-#	Enthalpy of formation:	-224 kJ/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction TcS2
+#         Enthalpy of formation:        -224 kJ/mol
 
 TcS3
        TcS3 + 4 H2O = TcO4-2 + 3 HS- + 5 H+
         log_k -119.5008
-	-delta_H 0 # Not possible to calculate enthalpy of reaction TcS3
-#	Enthalpy of formation:	-276 kJ/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction TcS3
+#         Enthalpy of formation:        -276 kJ/mol
 
 Tenorite
         CuO + 2 H+ = Cu+2 + H2O
         log_k 7.656
-	-delta_H -64.5047 kJ/mol # Calculated enthalpy of reaction Tenorite
-#	Enthalpy of formation:	-37.2 kcal/mol
+          -delta_H -64.5047 kJ/mol # Calculated enthalpy of reaction Tenorite
+#         Enthalpy of formation:        -37.2 kcal/mol
         -analytic -8.9899e+1 -1.8886e-2 6.0346e+3 3.3517e+1 9.4191e+1
 #       -Range:  0-300
 
 Tephroite
         Mn2SiO4 + 4 H+ = SiO2 + 2 H2O + 2 Mn+2
         log_k 23.0781
-	-delta_H -160.1 kJ/mol # Calculated enthalpy of reaction Tephroite
-#	Enthalpy of formation:	-1730.47 kJ/mol
+          -delta_H -160.1 kJ/mol # Calculated enthalpy of reaction Tephroite
+#         Enthalpy of formation:        -1730.47 kJ/mol
         -analytic -3.244e+1 -1.1023e-2 8.891e+3 1.1691e+1 1.3875e+2
 #       -Range:  0-300
 
 Th
        Th + 4 H+ + O2 = Th+4 + 2 H2O
         log_k 209.6028
-	-delta_H -1328.56 kJ/mol # Calculated enthalpy of reaction Th
-#	Enthalpy of formation:	0 kJ/mol
+          -delta_H -1328.56 kJ/mol # Calculated enthalpy of reaction Th
+#         Enthalpy of formation:        0 kJ/mol
         -analytic -2.8256e+1 -1.1963e-2 6.887e+4 4.2068e+0 1.0747e+3
 #       -Range:  0-300
 
 Th(NO3)4:5H2O
        Th(NO3)4:5H2O = Th+4 + 4 NO3- + 5 H2O
         log_k 1.7789
-	-delta_H -18.1066 kJ/mol # Calculated enthalpy of reaction Th(NO3)4:5H2O
-#	Enthalpy of formation:	-3007.35 kJ/mol
+          -delta_H -18.1066 kJ/mol # Calculated enthalpy of reaction Th(NO3)4:5H2O
+#         Enthalpy of formation:        -3007.35 kJ/mol
         -analytic -1.248e+2 -2.0405e-2 5.1601e+3 4.6613e+1 8.7669e+1
 #       -Range:  0-200
 
 Th(OH)4
        Th(OH)4 + 4 H+ = Th+4 + 4 H2O
         log_k 9.6543
-	-delta_H -140.336 kJ/mol # Calculated enthalpy of reaction Th(OH)4
-#	Enthalpy of formation:	-423.527 kcal/mol
+          -delta_H -140.336 kJ/mol # Calculated enthalpy of reaction Th(OH)4
+#         Enthalpy of formation:        -423.527 kcal/mol
         -analytic -1.4031e+2 -9.2493e-3 1.2345e+4 4.499e+1 2.0968e+2
 #       -Range:  0-200
 
 Th(SO4)2
        Th(SO4)2 = Th+4 + 2 SO4-2
         log_k -20.3006
-	-delta_H -46.1064 kJ/mol # Calculated enthalpy of reaction Th(SO4)2
-#	Enthalpy of formation:	-2542.12 kJ/mol
+          -delta_H -46.1064 kJ/mol # Calculated enthalpy of reaction Th(SO4)2
+#         Enthalpy of formation:        -2542.12 kJ/mol
         -analytic -8.4525e+0 -3.5442e-2 0e+0 0e+0 -1.154e+5
 #       -Range:  0-200
 
 Th2S3
        Th2S3 + 5 H+ + 0.5 O2 = H2O + 2 Th+4 + 3 HS-
         log_k 95.229
-	-delta_H -783.243 kJ/mol # Calculated enthalpy of reaction Th2S3
-#	Enthalpy of formation:	-1082.89 kJ/mol
+          -delta_H -783.243 kJ/mol # Calculated enthalpy of reaction Th2S3
+#         Enthalpy of formation:        -1082.89 kJ/mol
         -analytic -3.2969e+2 -1.109e-1 4.6877e+4 1.2152e+2 7.3157e+2
 #       -Range:  0-300
 
 Th2Se3
        Th2Se3 + 2 H+ + 0.5 O2 = H2O + 2 Th+4 + 3 Se-2
         log_k 59.1655
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Th2Se3
-#	Enthalpy of formation:	-224 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Th2Se3
+#         Enthalpy of formation:        -224 kcal/mol
         -analytic -1.0083e+1 6.024e-3 3.4039e+4 -1.8884e+1 5.7804e+2
 #       -Range:  0-200
 
 Th7S12
        Th7S12 + 16 H+ + O2 = 2 H2O + 7 Th+4 + 12 HS-
         log_k 204.074
-	-delta_H -1999.4 kJ/mol # Calculated enthalpy of reaction Th7S12
-#	Enthalpy of formation:	-4136.58 kJ/mol
+          -delta_H -1999.4 kJ/mol # Calculated enthalpy of reaction Th7S12
+#         Enthalpy of formation:        -4136.58 kJ/mol
         -analytic -2.1309e+2 -1.4149e-1 9.855e+4 5.2042e+1 1.6736e+3
 #       -Range:  0-200
 
 ThBr4
        ThBr4 = Th+4 + 4 Br-
         log_k 34.0803
-	-delta_H -290.23 kJ/mol # Calculated enthalpy of reaction ThBr4
-#	Enthalpy of formation:	-964.803 kJ/mol
+          -delta_H -290.23 kJ/mol # Calculated enthalpy of reaction ThBr4
+#         Enthalpy of formation:        -964.803 kJ/mol
         -analytic 2.9902e+1 -3.3109e-2 1.0988e+4 -9.2209e+0 1.8657e+2
 #       -Range:  0-200
 
 ThCl4
        ThCl4 = Th+4 + 4 Cl-
         log_k 23.8491
-	-delta_H -251.094 kJ/mol # Calculated enthalpy of reaction ThCl4
-#	Enthalpy of formation:	-283.519 kcal/mol
+          -delta_H -251.094 kJ/mol # Calculated enthalpy of reaction ThCl4
+#         Enthalpy of formation:        -283.519 kcal/mol
         -analytic -5.934e+0 -4.164e-2 9.8623e+3 3.6804e+0 1.6748e+2
 #       -Range:  0-200
 
 ThF4
        ThF4 = Th+4 + 4 F-
         log_k -29.9946
-	-delta_H -12.6733 kJ/mol # Calculated enthalpy of reaction ThF4
-#	Enthalpy of formation:	-501.371 kcal/mol
+          -delta_H -12.6733 kJ/mol # Calculated enthalpy of reaction ThF4
+#         Enthalpy of formation:        -501.371 kcal/mol
         -analytic -4.2622e+2 -1.4222e-1 9.4201e+3 1.6446e+2 1.4712e+2
 #       -Range:  0-300
 
 ThF4:2.5H2O
        ThF4:2.5H2O = Th+4 + 2.5 H2O + 4 F-
         log_k -31.8568
-	-delta_H 22.6696 kJ/mol # Calculated enthalpy of reaction ThF4:2.5H2O
-#	Enthalpy of formation:	-2847.68 kJ/mol
+          -delta_H 22.6696 kJ/mol # Calculated enthalpy of reaction ThF4:2.5H2O
+#         Enthalpy of formation:        -2847.68 kJ/mol
         -analytic -1.1284e+2 -4.5422e-2 -2.5781e+2 3.8547e+1 -4.3396e+0
 #       -Range:  0-200
 
 ThI4
        ThI4 = Th+4 + 4 I-
         log_k 45.1997
-	-delta_H -332.818 kJ/mol # Calculated enthalpy of reaction ThI4
-#	Enthalpy of formation:	-663.811 kJ/mol
+          -delta_H -332.818 kJ/mol # Calculated enthalpy of reaction ThI4
+#         Enthalpy of formation:        -663.811 kJ/mol
         -analytic 1.4224e+0 -4.0379e-2 1.4193e+4 3.3137e+0 2.4102e+2
 #       -Range:  0-200
 
 ThS
        ThS + 3 H+ + 0.5 O2 = H2O + HS- + Th+4
         log_k 96.0395
-	-delta_H -669.906 kJ/mol # Calculated enthalpy of reaction ThS
-#	Enthalpy of formation:	-394.993 kJ/mol
+          -delta_H -669.906 kJ/mol # Calculated enthalpy of reaction ThS
+#         Enthalpy of formation:        -394.993 kJ/mol
         -analytic -1.3919e+1 -1.2372e-2 3.3883e+4 0e+0 0e+0
 #       -Range:  0-200
 
 ThS2
        ThS2 + 2 H+ = Th+4 + 2 HS-
         log_k 10.7872
-	-delta_H -175.369 kJ/mol # Calculated enthalpy of reaction ThS2
-#	Enthalpy of formation:	-625.867 kJ/mol
+          -delta_H -175.369 kJ/mol # Calculated enthalpy of reaction ThS2
+#         Enthalpy of formation:        -625.867 kJ/mol
         -analytic -3.7691e+1 -2.3714e-2 8.4673e+3 1.097e+1 1.438e+2
 #       -Range:  0-200
 
 Thenardite
         Na2SO4 = SO4-2 + 2 Na+
         log_k -0.3091
-	-delta_H -2.33394 kJ/mol # Calculated enthalpy of reaction Thenardite
-#	Enthalpy of formation:	-1387.87 kJ/mol
+          -delta_H -2.33394 kJ/mol # Calculated enthalpy of reaction Thenardite
+#         Enthalpy of formation:        -1387.87 kJ/mol
         -analytic -2.1202e+2 -7.1613e-2 5.1083e+3 8.7244e+1 7.9773e+1
 #       -Range:  0-300
 
 Thermonatrite
         Na2CO3:H2O + H+ = H2O + HCO3- + 2 Na+
         log_k 10.9623
-	-delta_H -27.5869 kJ/mol # Calculated enthalpy of reaction Thermonatrite
-#	Enthalpy of formation:	-1428.78 kJ/mol
+          -delta_H -27.5869 kJ/mol # Calculated enthalpy of reaction Thermonatrite
+#         Enthalpy of formation:        -1428.78 kJ/mol
         -analytic -1.403e+2 -3.5263e-2 5.784e+3 5.7528e+1 9.0295e+1
 #       -Range:  0-300
 
 Thorianite
         ThO2 + 4 H+ = Th+4 + 2 H2O
         log_k 1.8624
-	-delta_H -114.296 kJ/mol # Calculated enthalpy of reaction Thorianite
-#	Enthalpy of formation:	-1226.4 kJ/mol
+          -delta_H -114.296 kJ/mol # Calculated enthalpy of reaction Thorianite
+#         Enthalpy of formation:        -1226.4 kJ/mol
         -analytic -1.4249e+1 -2.4645e-3 4.311e+3 -1.6605e-2 2.1598e+5
 #       -Range:  0-300
 
 Ti
        Ti + 2 H2O + O2 = Ti(OH)4
         log_k 149.2978
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Ti
-#	Enthalpy of formation:	0 kJ/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Ti
+#         Enthalpy of formation:        0 kJ/mol
 
 Ti2O3
        Ti2O3 + 4 H2O + 0.5 O2 = 2 Ti(OH)4
         log_k 42.9866
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Ti2O3
-#	Enthalpy of formation:	-1520.78 kJ/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Ti2O3
+#         Enthalpy of formation:        -1520.78 kJ/mol
 
 Ti3O5
        Ti3O5 + 6 H2O + 0.5 O2 = 3 Ti(OH)4
         log_k 34.6557
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Ti3O5
-#	Enthalpy of formation:	-2459.24 kJ/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Ti3O5
+#         Enthalpy of formation:        -2459.24 kJ/mol
 
 TiB2
        TiB2 + 5 H2O + 2.5 O2 = Ti(OH)4 + 2 B(OH)3
         log_k 312.4194
-	-delta_H 0 # Not possible to calculate enthalpy of reaction TiB2
-#	Enthalpy of formation:	-323.883 kJ/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction TiB2
+#         Enthalpy of formation:        -323.883 kJ/mol
 
 TiBr3
        TiBr3 + 3.5 H2O + 0.25 O2 = Ti(OH)4 + 3 Br- + 3 H+
         log_k 47.719
-	-delta_H 0 # Not possible to calculate enthalpy of reaction TiBr3
-#	Enthalpy of formation:	-548.378 kJ/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction TiBr3
+#         Enthalpy of formation:        -548.378 kJ/mol
 
 TiBr4
        TiBr4 + 4 H2O = Ti(OH)4 + 4 Br- + 4 H+
         log_k 32.9379
-	-delta_H 0 # Not possible to calculate enthalpy of reaction TiBr4
-#	Enthalpy of formation:	-616.822 kJ/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction TiBr4
+#         Enthalpy of formation:        -616.822 kJ/mol
 
 TiC
        TiC + 3 H2O + 2 O2 = H+ + HCO3- + Ti(OH)4
         log_k 181.8139
-	-delta_H 0 # Not possible to calculate enthalpy of reaction TiC
-#	Enthalpy of formation:	-184.346 kJ/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction TiC
+#         Enthalpy of formation:        -184.346 kJ/mol
 
 TiCl2
        TiCl2 + 3 H2O + 0.5 O2 = Ti(OH)4 + 2 Cl- + 2 H+
         log_k 70.9386
-	-delta_H 0 # Not possible to calculate enthalpy of reaction TiCl2
-#	Enthalpy of formation:	-514.012 kJ/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction TiCl2
+#         Enthalpy of formation:        -514.012 kJ/mol
 
 TiCl3
        TiCl3 + 3.5 H2O + 0.25 O2 = Ti(OH)4 + 3 Cl- + 3 H+
         log_k 39.3099
-	-delta_H 0 # Not possible to calculate enthalpy of reaction TiCl3
-#	Enthalpy of formation:	-720.775 kJ/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction TiCl3
+#         Enthalpy of formation:        -720.775 kJ/mol
 
 TiF4(am)
        TiF4 + 4 H2O = Ti(OH)4 + 4 F- + 4 H+
         log_k -12.4409
-	-delta_H 0 # Not possible to calculate enthalpy of reaction TiF4(am)
-#	Enthalpy of formation:	-1649.44 kJ/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction TiF4(am)
+#         Enthalpy of formation:        -1649.44 kJ/mol
 
 TiI4
        TiI4 + 4 H2O = Ti(OH)4 + 4 H+ + 4 I-
         log_k 34.5968
-	-delta_H 0 # Not possible to calculate enthalpy of reaction TiI4
-#	Enthalpy of formation:	-375.555 kJ/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction TiI4
+#         Enthalpy of formation:        -375.555 kJ/mol
 
 TiN
        TiN + 3.5 H2O + 0.25 O2 = NH3 + Ti(OH)4
         log_k 35.2344
-	-delta_H 0 # Not possible to calculate enthalpy of reaction TiN
-#	Enthalpy of formation:	-338.304 kJ/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction TiN
+#         Enthalpy of formation:        -338.304 kJ/mol
 
 TiO(alpha)
        TiO + 2 H2O + 0.5 O2 = Ti(OH)4
         log_k 61.1282
-	-delta_H 0 # Not possible to calculate enthalpy of reaction TiO(alpha)
-#	Enthalpy of formation:	-519.835 kJ/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction TiO(alpha)
+#         Enthalpy of formation:        -519.835 kJ/mol
 
 Tiemannite
         HgSe = Hg+2 + Se-2
         log_k -58.2188
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Tiemannite
-#	Enthalpy of formation:	-10.4 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Tiemannite
+#         Enthalpy of formation:        -10.4 kcal/mol
         -analytic -5.7618e+1 -1.3891e-2 -1.3223e+4 1.9351e+1 -2.0632e+2
 #       -Range:  0-300
 
 Titanite
         CaTiSiO5 + 2 H+ + H2O = Ca+2 + SiO2 + Ti(OH)4
         log_k 719.5839
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Titanite
-#	Enthalpy of formation:	0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Titanite
+#         Enthalpy of formation:        0 kcal/mol
 
 Tl
        Tl + H+ + 0.25 O2 = 0.5 H2O + Tl+
         log_k 27.1743
-	-delta_H -134.53 kJ/mol # Calculated enthalpy of reaction Tl
-#	Enthalpy of formation:	0 kJ/mol
+          -delta_H -134.53 kJ/mol # Calculated enthalpy of reaction Tl
+#         Enthalpy of formation:        0 kJ/mol
         -analytic -3.7066e+1 -7.8341e-3 9.4594e+3 1.4896e+1 -1.7904e+5
 #       -Range:  0-300
 
 Tm
        Tm + 3 H+ + 0.75 O2 = Tm+3 + 1.5 H2O
         log_k 181.7102
-	-delta_H -1124.66 kJ/mol # Calculated enthalpy of reaction Tm
-#	Enthalpy of formation:	0 kJ/mol
+          -delta_H -1124.66 kJ/mol # Calculated enthalpy of reaction Tm
+#         Enthalpy of formation:        0 kJ/mol
         -analytic -6.744e+1 -2.8476e-2 5.9332e+4 2.3715e+1 -5.9611e+3
 #       -Range:  0-300
 
 Tm(OH)3
        Tm(OH)3 + 3 H+ = Tm+3 + 3 H2O
         log_k 14.9852
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Tm(OH)3
-#	Enthalpy of formation:	0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Tm(OH)3
+#         Enthalpy of formation:        0 kcal/mol
 
 Tm(OH)3(am)
        Tm(OH)3 + 3 H+ = Tm+3 + 3 H2O
         log_k 17.2852
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Tm(OH)3(am)
-#	Enthalpy of formation:	0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Tm(OH)3(am)
+#         Enthalpy of formation:        0 kcal/mol
 
 Tm2(CO3)3
        Tm2(CO3)3 + 3 H+ = 2 Tm+3 + 3 HCO3-
         log_k -2.4136
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Tm2(CO3)3
-#	Enthalpy of formation:	0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Tm2(CO3)3
+#         Enthalpy of formation:        0 kcal/mol
 
 Tm2O3
        Tm2O3 + 6 H+ = 2 Tm+3 + 3 H2O
         log_k 44.7
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Tm2O3
-#	Enthalpy of formation:	0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Tm2O3
+#         Enthalpy of formation:        0 kcal/mol
 
 TmF3:.5H2O
        TmF3:.5H2O = 0.5 H2O + Tm+3 + 3 F-
         log_k -16.2
-	-delta_H 0 # Not possible to calculate enthalpy of reaction TmF3:.5H2O
-#	Enthalpy of formation:	0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction TmF3:.5H2O
+#         Enthalpy of formation:        0 kcal/mol
 
 TmPO4:10H2O
        TmPO4:10H2O + H+ = HPO4-2 + Tm+3 + 10 H2O
         log_k -11.8782
-	-delta_H 0 # Not possible to calculate enthalpy of reaction TmPO4:10H2O
-#	Enthalpy of formation:	0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction TmPO4:10H2O
+#         Enthalpy of formation:        0 kcal/mol
 
 Tobermorite-11A
         Ca5Si6H11O22.5 + 10 H+ = 5 Ca+2 + 6 SiO2 + 10.5 H2O
         log_k 65.6121
-	-delta_H -286.861 kJ/mol # Calculated enthalpy of reaction Tobermorite-11A
-#	Enthalpy of formation:	-2556.42 kcal/mol
+          -delta_H -286.861 kJ/mol # Calculated enthalpy of reaction Tobermorite-11A
+#         Enthalpy of formation:        -2556.42 kcal/mol
         -analytic 7.9123e+1 3.915e-2 2.9429e+4 -3.9191e+1 -2.4122e+6
 #       -Range:  0-300
 
 Tobermorite-14A
         Ca5Si6H21O27.5 + 10 H+ = 5 Ca+2 + 6 SiO2 + 15.5 H2O
         log_k 63.8445
-	-delta_H -230.959 kJ/mol # Calculated enthalpy of reaction Tobermorite-14A
-#	Enthalpy of formation:	-2911.36 kcal/mol
+          -delta_H -230.959 kJ/mol # Calculated enthalpy of reaction Tobermorite-14A
+#         Enthalpy of formation:        -2911.36 kcal/mol
         -analytic -2.0789e+2 5.2472e-3 3.9698e+4 6.7797e+1 -2.7532e+6
 #       -Range:  0-300
 
 Tobermorite-9A
         Ca5Si6H6O20 + 10 H+ = 5 Ca+2 + 6 SiO2 + 8 H2O
         log_k 69.0798
-	-delta_H -329.557 kJ/mol # Calculated enthalpy of reaction Tobermorite-9A
-#	Enthalpy of formation:	-2375.42 kcal/mol
+          -delta_H -329.557 kJ/mol # Calculated enthalpy of reaction Tobermorite-9A
+#         Enthalpy of formation:        -2375.42 kcal/mol
         -analytic -6.3384e+1 1.1722e-2 3.8954e+4 1.2268e+1 -2.8681e+6
 #       -Range:  0-300
 
 Todorokite
         Mn7O12:3H2O + 16 H+ = MnO4-2 + 6 Mn+3 + 11 H2O
         log_k -45.8241
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Todorokite
-#	Enthalpy of formation:	0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Todorokite
+#         Enthalpy of formation:        0 kcal/mol
 
 Torbernite
         Cu(UO2)2(PO4)2 + 2 H+ = Cu+2 + 2 HPO4-2 + 2 UO2+2
         log_k -20.3225
-	-delta_H -97.4022 kJ/mol # Calculated enthalpy of reaction Torbernite
-#	Enthalpy of formation:	-1065.74 kcal/mol
+          -delta_H -97.4022 kJ/mol # Calculated enthalpy of reaction Torbernite
+#         Enthalpy of formation:        -1065.74 kcal/mol
         -analytic -6.7128e+1 -4.5878e-2 3.5071e+3 1.9682e+1 5.9579e+1
 #       -Range:  0-200
 
 Tremolite
         Ca2Mg5Si8O22(OH)2 + 14 H+ = 2 Ca+2 + 5 Mg+2 + 8 H2O + 8 SiO2
         log_k 61.2367
-	-delta_H -406.404 kJ/mol # Calculated enthalpy of reaction Tremolite
-#	Enthalpy of formation:	-2944.04 kcal/mol
+          -delta_H -406.404 kJ/mol # Calculated enthalpy of reaction Tremolite
+#         Enthalpy of formation:        -2944.04 kcal/mol
         -analytic 8.5291e+1 4.6337e-2 3.9465e+4 -5.4414e+1 -3.1913e+6
 #       -Range:  0-300
 
 Trevorite
         NiFe2O4 + 8 H+ = Ni+2 + 2 Fe+3 + 4 H2O
         log_k 9.7876
-	-delta_H -215.338 kJ/mol # Calculated enthalpy of reaction Trevorite
-#	Enthalpy of formation:	-1081.15 kJ/mol
+          -delta_H -215.338 kJ/mol # Calculated enthalpy of reaction Trevorite
+#         Enthalpy of formation:        -1081.15 kJ/mol
         -analytic -1.4322e+2 -2.9429e-2 1.4518e+4 4.5698e+1 2.4658e+2
 #       -Range:  0-200
 
 Tridymite
         SiO2 = SiO2
         log_k -3.8278
-	-delta_H 31.3664 kJ/mol # Calculated enthalpy of reaction Tridymite
-#	Enthalpy of formation:	-909.065 kJ/mol
+          -delta_H 31.3664 kJ/mol # Calculated enthalpy of reaction Tridymite
+#         Enthalpy of formation:        -909.065 kJ/mol
         -analytic 3.1594e+2 6.9315e-2 -1.1358e+4 -1.2219e+2 -1.9299e+2
 #       -Range:  0-200
 
 Troilite
         FeS + H+ = Fe+2 + HS-
         log_k -3.8184
-	-delta_H -7.3296 kJ/mol # Calculated enthalpy of reaction Troilite
-#	Enthalpy of formation:	-101.036 kJ/mol
+          -delta_H -7.3296 kJ/mol # Calculated enthalpy of reaction Troilite
+#         Enthalpy of formation:        -101.036 kJ/mol
         -analytic -1.6146e+2 -5.317e-2 4.0461e+3 6.462e+1 6.3183e+1
 #       -Range:  0-300
 
 Trona-K
         K2NaH(CO3)2:2H2O + H+ = Na+ + 2 H2O + 2 HCO3- + 2 K+
         log_k 11.5891
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Trona-K
-#	Enthalpy of formation:	0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Trona-K
+#         Enthalpy of formation:        0 kcal/mol
 
 Tsumebite
         Pb2Cu(PO4)(OH)3:3H2O + 4 H+ = Cu+2 + HPO4-2 + 2 Pb+2 + 6 H2O
         log_k 2.5318
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Tsumebite
-#	Enthalpy of formation:	0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Tsumebite
+#         Enthalpy of formation:        0 kcal/mol
 
 Tyuyamunite
         Ca(UO2)2(VO4)2 = Ca+2 + 2 UO2+2 + 2 VO4-3
         log_k -53.3757
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Tyuyamunite
-#	Enthalpy of formation:	-1164.52 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Tyuyamunite
+#         Enthalpy of formation:        -1164.52 kcal/mol
 
 U
        U + 2 H+ + 1.5 O2 = H2O + UO2+2
         log_k 212.78
-	-delta_H -1286.64 kJ/mol # Calculated enthalpy of reaction U
-#	Enthalpy of formation:	0 kJ/mol
+          -delta_H -1286.64 kJ/mol # Calculated enthalpy of reaction U
+#         Enthalpy of formation:        0 kJ/mol
         -analytic -2.4912e+2 -4.7104e-2 8.1115e+4 8.7008e+1 -1.0158e+6
 #       -Range:  0-300
 
 U(CO3)2
        U(CO3)2 + 2 H+ = U+4 + 2 HCO3-
         log_k 7.5227
-	-delta_H -170.691 kJ/mol # Calculated enthalpy of reaction U(CO3)2
-#	Enthalpy of formation:	-1800.38 kJ/mol
+          -delta_H -170.691 kJ/mol # Calculated enthalpy of reaction U(CO3)2
+#         Enthalpy of formation:        -1800.38 kJ/mol
         -analytic -8.5952e+1 -2.5086e-2 1.0177e+4 2.7002e+1 1.7285e+2
 #       -Range:  0-200
 
 U(HPO4)2:4H2O
        U(HPO4)2:4H2O = U+4 + 2 HPO4-2 + 4 H2O
         log_k -32.865
-	-delta_H 16.1008 kJ/mol # Calculated enthalpy of reaction U(HPO4)2:4H2O
-#	Enthalpy of formation:	-4334.82 kJ/mol
+          -delta_H 16.1008 kJ/mol # Calculated enthalpy of reaction U(HPO4)2:4H2O
+#         Enthalpy of formation:        -4334.82 kJ/mol
         -analytic -3.8694e+2 -1.3874e-1 6.4882e+3 1.5099e+2 1.0136e+2
 #       -Range:  0-300
 
 U(OH)2SO4
        U(OH)2SO4 + 2 H+ = SO4-2 + U+4 + 2 H2O
         log_k -3.0731
-	-delta_H 0 # Not possible to calculate enthalpy of reaction U(OH)2SO4
-#	Enthalpy of formation:	0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction U(OH)2SO4
+#         Enthalpy of formation:        0 kcal/mol
 
 U(SO3)2
        U(SO3)2 = U+4 + 2 SO3-2
         log_k -36.7499
-	-delta_H 20.7008 kJ/mol # Calculated enthalpy of reaction U(SO3)2
-#	Enthalpy of formation:	-1883 kJ/mol
+          -delta_H 20.7008 kJ/mol # Calculated enthalpy of reaction U(SO3)2
+#         Enthalpy of formation:        -1883 kJ/mol
         -analytic 5.8113e+1 -2.9981e-2 -7.0503e+3 -2.5175e+1 -1.1974e+2
 #       -Range:  0-200
 
 U(SO4)2
        U(SO4)2 = U+4 + 2 SO4-2
         log_k -11.5178
-	-delta_H -100.803 kJ/mol # Calculated enthalpy of reaction U(SO4)2
-#	Enthalpy of formation:	-2309.6 kJ/mol
+          -delta_H -100.803 kJ/mol # Calculated enthalpy of reaction U(SO4)2
+#         Enthalpy of formation:        -2309.6 kJ/mol
         -analytic 3.2215e+1 -2.8662e-2 7.1066e+2 -1.519e+1 1.2057e+1
 #       -Range:  0-200
 
 U(SO4)2:4H2O
        U(SO4)2:4H2O = U+4 + 2 SO4-2 + 4 H2O
         log_k -11.5287
-	-delta_H -70.5565 kJ/mol # Calculated enthalpy of reaction U(SO4)2:4H2O
-#	Enthalpy of formation:	-3483.2 kJ/mol
+          -delta_H -70.5565 kJ/mol # Calculated enthalpy of reaction U(SO4)2:4H2O
+#         Enthalpy of formation:        -3483.2 kJ/mol
         -analytic -6.9548e+1 -2.9094e-2 3.8763e+3 2.1692e+1 6.5849e+1
 #       -Range:  0-200
 
 U(SO4)2:8H2O
        U(SO4)2:8H2O = U+4 + 2 SO4-2 + 8 H2O
         log_k -12.5558
-	-delta_H -34.5098 kJ/mol # Calculated enthalpy of reaction U(SO4)2:8H2O
-#	Enthalpy of formation:	-4662.6 kJ/mol
+          -delta_H -34.5098 kJ/mol # Calculated enthalpy of reaction U(SO4)2:8H2O
+#         Enthalpy of formation:        -4662.6 kJ/mol
         -analytic -1.7141e+2 -2.9548e-2 6.7423e+3 5.8614e+1 1.1455e+2
 #       -Range:  0-200
 
 U2C3
        U2C3 + 4.5 O2 + 3 H+ = 2 U+3 + 3 HCO3-
         log_k 455.3078
-	-delta_H -2810.1 kJ/mol # Calculated enthalpy of reaction U2C3
-#	Enthalpy of formation:	-183.3 kJ/mol
+          -delta_H -2810.1 kJ/mol # Calculated enthalpy of reaction U2C3
+#         Enthalpy of formation:        -183.3 kJ/mol
         -analytic -3.834e+2 -1.5374e-1 1.5922e+5 1.4643e+2 -1.0584e+6
 #       -Range:  0-300
 
 U2F9
        U2F9 + 2 H2O = U+4 + UO2+ + 4 H+ + 9 F-
         log_k -45.5022
-	-delta_H -46.8557 kJ/mol # Calculated enthalpy of reaction U2F9
-#	Enthalpy of formation:	-4015.92 kJ/mol
+          -delta_H -46.8557 kJ/mol # Calculated enthalpy of reaction U2F9
+#         Enthalpy of formation:        -4015.92 kJ/mol
         -analytic -8.8191e+2 -3.0477e-1 2.0493e+4 3.469e+2 3.2003e+2
 #       -Range:  0-300
 
 U2O2Cl5
        U2O2Cl5 = U+4 + UO2+ + 5 Cl-
         log_k 19.2752
-	-delta_H -254.325 kJ/mol # Calculated enthalpy of reaction U2O2Cl5
-#	Enthalpy of formation:	-2197.4 kJ/mol
+          -delta_H -254.325 kJ/mol # Calculated enthalpy of reaction U2O2Cl5
+#         Enthalpy of formation:        -2197.4 kJ/mol
         -analytic -4.3945e+2 -1.6239e-1 2.1694e+4 1.7551e+2 3.3865e+2
 #       -Range:  0-300
 
 U2O3F6
        U2O3F6 + H2O = 2 H+ + 2 UO2+2 + 6 F-
         log_k -2.5066
-	-delta_H -185.047 kJ/mol # Calculated enthalpy of reaction U2O3F6
-#	Enthalpy of formation:	-3579.2 kJ/mol
+          -delta_H -185.047 kJ/mol # Calculated enthalpy of reaction U2O3F6
+#         Enthalpy of formation:        -3579.2 kJ/mol
         -analytic -3.2332e+1 -5.9519e-2 5.7857e+3 1.1372e+1 9.826e+1
 #       -Range:  0-200
 
 U2S3
        U2S3 + 3 H+ = 2 U+3 + 3 HS-
         log_k 6.5279
-	-delta_H -147.525 kJ/mol # Calculated enthalpy of reaction U2S3
-#	Enthalpy of formation:	-879 kJ/mol
+          -delta_H -147.525 kJ/mol # Calculated enthalpy of reaction U2S3
+#         Enthalpy of formation:        -879 kJ/mol
         -analytic -3.0494e+2 -1.0983e-1 1.3647e+4 1.2059e+2 2.1304e+2
 #       -Range:  0-300
 
 U2Se3
        U2Se3 + 4.5 O2 = 2 U+3 + 3 SeO3-2
         log_k 248.0372
-	-delta_H -1740.18 kJ/mol # Calculated enthalpy of reaction U2Se3
-#	Enthalpy of formation:	-711 kJ/mol
+          -delta_H -1740.18 kJ/mol # Calculated enthalpy of reaction U2Se3
+#         Enthalpy of formation:        -711 kJ/mol
         -analytic 4.9999e+2 -1.6488e-2 6.4991e+4 -1.8795e+2 1.1035e+3
 #       -Range:  0-200
 
 U3As4
        U3As4 + 5.25 O2 + 5 H+ + 1.5 H2O = 3 U+3 + 4 H2AsO3-
         log_k 487.6802
-	-delta_H -3114.02 kJ/mol # Calculated enthalpy of reaction U3As4
-#	Enthalpy of formation:	-720 kJ/mol
+          -delta_H -3114.02 kJ/mol # Calculated enthalpy of reaction U3As4
+#         Enthalpy of formation:        -720 kJ/mol
         -analytic -9.0215e+2 -2.5804e-1 1.9974e+5 3.3331e+2 -2.4911e+6
 #       -Range:  0-300
 
 U3O5F8
        U3O5F8 + H2O = 2 H+ + 3 UO2+2 + 8 F-
         log_k -2.7436
-	-delta_H -260.992 kJ/mol # Calculated enthalpy of reaction U3O5F8
-#	Enthalpy of formation:	-5192.95 kJ/mol
+          -delta_H -260.992 kJ/mol # Calculated enthalpy of reaction U3O5F8
+#         Enthalpy of formation:        -5192.95 kJ/mol
         -analytic -7.7653e+2 -2.7294e-1 2.918e+4 3.0599e+2 4.5556e+2
 #       -Range:  0-300
 
 U3P4
        U3P4 + 7.25 O2 + 1.5 H2O + H+ = 3 U+3 + 4 HPO4-2
         log_k 827.5586
-	-delta_H -5275.9 kJ/mol # Calculated enthalpy of reaction U3P4
-#	Enthalpy of formation:	-843 kJ/mol
+          -delta_H -5275.9 kJ/mol # Calculated enthalpy of reaction U3P4
+#         Enthalpy of formation:        -843 kJ/mol
         -analytic -2.7243e+3 -6.2927e-1 4.013e+5 1.0021e+3 -7.672e+6
 #       -Range:  0-300
 
 U3S5
        U3S5 + 5 H+ = U+4 + 2 U+3 + 5 HS-
         log_k -0.368
-	-delta_H -218.942 kJ/mol # Calculated enthalpy of reaction U3S5
-#	Enthalpy of formation:	-1431 kJ/mol
+          -delta_H -218.942 kJ/mol # Calculated enthalpy of reaction U3S5
+#         Enthalpy of formation:        -1431 kJ/mol
         -analytic -1.1011e+2 -6.7959e-2 1.0369e+4 3.8481e+1 1.7611e+2
 #       -Range:  0-200
 
 U3Sb4
        U3Sb4 + 9 H+ + 5.25 O2 + 1.5 H2O = 3 U+3 + 4 Sb(OH)3
         log_k 575.0349
-	-delta_H -3618.1 kJ/mol # Calculated enthalpy of reaction U3Sb4
-#	Enthalpy of formation:	-451.9 kJ/mol
+          -delta_H -3618.1 kJ/mol # Calculated enthalpy of reaction U3Sb4
+#         Enthalpy of formation:        -451.9 kJ/mol
 
 U3Se4
        U3Se4 + 6.25 O2 + H+ = 0.5 H2O + 3 U+3 + 4 SeO3-2
         log_k 375.2823
-	-delta_H -2588.16 kJ/mol # Calculated enthalpy of reaction U3Se4
-#	Enthalpy of formation:	-983 kJ/mol
+          -delta_H -2588.16 kJ/mol # Calculated enthalpy of reaction U3Se4
+#         Enthalpy of formation:        -983 kJ/mol
         -analytic 6.7219e+2 -2.2708e-2 1.0025e+5 -2.5317e+2 1.7021e+3
 #       -Range:  0-200
 
 U3Se5
        U3Se5 + 7.25 O2 + 0.5 H2O = H+ + 3 U+3 + 5 SeO3-2
         log_k 376.5747
-	-delta_H -2652.38 kJ/mol # Calculated enthalpy of reaction U3Se5
-#	Enthalpy of formation:	-1130 kJ/mol
+          -delta_H -2652.38 kJ/mol # Calculated enthalpy of reaction U3Se5
+#         Enthalpy of formation:        -1130 kJ/mol
         -analytic 8.3306e+2 -2.6526e-2 9.5737e+4 -3.1109e+2 1.6255e+3
 #       -Range:  0-200
 
 U4F17
        U4F17 + 2 H2O = UO2+ + 3 U+4 + 4 H+ + 17 F-
         log_k -104.7657
-	-delta_H -78.2955 kJ/mol # Calculated enthalpy of reaction U4F17
-#	Enthalpy of formation:	-7849.66 kJ/mol
+          -delta_H -78.2955 kJ/mol # Calculated enthalpy of reaction U4F17
+#         Enthalpy of formation:        -7849.66 kJ/mol
         -analytic -1.7466e+3 -5.9186e-1 4.0017e+4 6.8046e+2 6.2494e+2
 #       -Range:  0-300
 
 U5O12Cl
        U5O12Cl + 4 H+ = Cl- + 2 H2O + 5 UO2+
         log_k -18.7797
-	-delta_H -9.99133 kJ/mol # Calculated enthalpy of reaction U5O12Cl
-#	Enthalpy of formation:	-5854.4 kJ/mol
+          -delta_H -9.99133 kJ/mol # Calculated enthalpy of reaction U5O12Cl
+#         Enthalpy of formation:        -5854.4 kJ/mol
         -analytic -7.3802e+1 2.918e-2 4.6804e+3 1.2371e+1 7.9503e+1
 #       -Range:  0-200
 
 UAs
        UAs + 2 H+ + 1.5 O2 = H2AsO3- + U+3
         log_k 149.0053
-	-delta_H -951.394 kJ/mol # Calculated enthalpy of reaction UAs
-#	Enthalpy of formation:	-234.3 kJ/mol
+          -delta_H -951.394 kJ/mol # Calculated enthalpy of reaction UAs
+#         Enthalpy of formation:        -234.3 kJ/mol
         -analytic -5.0217e+1 -4.2992e-2 4.848e+4 1.9964e+1 7.565e+2
 #       -Range:  0-300
 
 UAs2
        UAs2 + 2.25 O2 + 1.5 H2O + H+ = U+3 + 2 H2AsO3-
         log_k 189.1058
-	-delta_H -1210.63 kJ/mol # Calculated enthalpy of reaction UAs2
-#	Enthalpy of formation:	-252 kJ/mol
+          -delta_H -1210.63 kJ/mol # Calculated enthalpy of reaction UAs2
+#         Enthalpy of formation:        -252 kJ/mol
         -analytic -8.7361e+1 -7.5252e-2 6.1445e+4 3.7485e+1 9.5881e+2
 #       -Range:  0-300
 
 UBr2Cl
        UBr2Cl = Cl- + U+3 + 2 Br-
         log_k 17.7796
-	-delta_H -148.586 kJ/mol # Calculated enthalpy of reaction UBr2Cl
-#	Enthalpy of formation:	-750.6 kJ/mol
+          -delta_H -148.586 kJ/mol # Calculated enthalpy of reaction UBr2Cl
+#         Enthalpy of formation:        -750.6 kJ/mol
         -analytic 3.0364e+0 -3.2187e-2 5.2314e+3 2.7418e+0 8.8836e+1
 #       -Range:  0-200
 
 UBr2Cl2
        UBr2Cl2 = U+4 + 2 Br- + 2 Cl-
         log_k 26.2185
-	-delta_H -260.466 kJ/mol # Calculated enthalpy of reaction UBr2Cl2
-#	Enthalpy of formation:	-907.9 kJ/mol
+          -delta_H -260.466 kJ/mol # Calculated enthalpy of reaction UBr2Cl2
+#         Enthalpy of formation:        -907.9 kJ/mol
         -analytic 3.8089e+0 -3.8781e-2 1.0125e+4 0e+0 0e+0
 #       -Range:  0-200
 
 UBr3
        UBr3 = U+3 + 3 Br-
         log_k 20.2249
-	-delta_H -154.91 kJ/mol # Calculated enthalpy of reaction UBr3
-#	Enthalpy of formation:	-698.7 kJ/mol
+          -delta_H -154.91 kJ/mol # Calculated enthalpy of reaction UBr3
+#         Enthalpy of formation:        -698.7 kJ/mol
         -analytic -2.4366e+2 -9.8651e-2 1.2538e+4 1.0151e+2 1.9572e+2
 #       -Range:  0-300
 
 UBr3Cl
        UBr3Cl = Cl- + U+4 + 3 Br-
         log_k 29.1178
-	-delta_H -270.49 kJ/mol # Calculated enthalpy of reaction UBr3Cl
-#	Enthalpy of formation:	-852.3 kJ/mol
+          -delta_H -270.49 kJ/mol # Calculated enthalpy of reaction UBr3Cl
+#         Enthalpy of formation:        -852.3 kJ/mol
         -analytic 1.1204e+1 -3.7109e-2 1.0473e+4 -2.4905e+0 1.7784e+2
 #       -Range:  0-200
 
 UBr4
        UBr4 = U+4 + 4 Br-
         log_k 31.2904
-	-delta_H -275.113 kJ/mol # Calculated enthalpy of reaction UBr4
-#	Enthalpy of formation:	-802.1 kJ/mol
+          -delta_H -275.113 kJ/mol # Calculated enthalpy of reaction UBr4
+#         Enthalpy of formation:        -802.1 kJ/mol
         -analytic -3.38e+2 -1.294e-1 2.0674e+4 1.3678e+2 3.227e+2
 #       -Range:  0-300
 
 UBr5
        UBr5 + 2 H2O = UO2+ + 4 H+ + 5 Br-
         log_k 41.6312
-	-delta_H -250.567 kJ/mol # Calculated enthalpy of reaction UBr5
-#	Enthalpy of formation:	-810.4 kJ/mol
+          -delta_H -250.567 kJ/mol # Calculated enthalpy of reaction UBr5
+#         Enthalpy of formation:        -810.4 kJ/mol
         -analytic -3.2773e+2 -1.4356e-1 1.8709e+4 1.4117e+2 2.9204e+2
 #       -Range:  0-300
 
 UBrCl2
        UBrCl2 = Br- + U+3 + 2 Cl-
         log_k 14.5048
-	-delta_H -132.663 kJ/mol # Calculated enthalpy of reaction UBrCl2
-#	Enthalpy of formation:	-812.1 kJ/mol
+          -delta_H -132.663 kJ/mol # Calculated enthalpy of reaction UBrCl2
+#         Enthalpy of formation:        -812.1 kJ/mol
         -analytic -5.3713e+0 -3.4256e-2 4.6251e+3 5.8875e+0 7.8542e+1
 #       -Range:  0-200
 
 UBrCl3
        UBrCl3 = Br- + U+4 + 3 Cl-
         log_k 23.5258
-	-delta_H -246.642 kJ/mol # Calculated enthalpy of reaction UBrCl3
-#	Enthalpy of formation:	-967.3 kJ/mol
+          -delta_H -246.642 kJ/mol # Calculated enthalpy of reaction UBrCl3
+#         Enthalpy of formation:        -967.3 kJ/mol
         -analytic -5.6867e+0 -4.1166e-2 9.6664e+3 3.6579e+0 1.6415e+2
 #       -Range:  0-200
 
 UC
        UC + 2 H+ + 1.75 O2 = 0.5 H2O + HCO3- + U+3
         log_k 194.8241
-	-delta_H -1202.82 kJ/mol # Calculated enthalpy of reaction UC
-#	Enthalpy of formation:	-97.9 kJ/mol
+          -delta_H -1202.82 kJ/mol # Calculated enthalpy of reaction UC
+#         Enthalpy of formation:        -97.9 kJ/mol
         -analytic -4.6329e+1 -4.46e-2 6.1417e+4 1.9566e+1 9.5836e+2
 #       -Range:  0-300
 
 UC1.94(alpha)
        UC1.94 + 2.69 O2 + 1.06 H+ + 0.44 H2O = U+3 + 1.94 HCO3-
         log_k 257.1619
-	-delta_H -1583.84 kJ/mol # Calculated enthalpy of reaction UC1.94(alpha)
-#	Enthalpy of formation:	-85.324 kJ/mol
+          -delta_H -1583.84 kJ/mol # Calculated enthalpy of reaction UC1.94(alpha)
+#         Enthalpy of formation:        -85.324 kJ/mol
         -analytic -5.8194e+2 -1.461e-1 1.0917e+5 2.1638e+2 -1.6852e+6
 #       -Range:  0-300
 
 UCl2F2
        UCl2F2 = U+4 + 2 Cl- + 2 F-
         log_k -3.5085
-	-delta_H -130.055 kJ/mol # Calculated enthalpy of reaction UCl2F2
-#	Enthalpy of formation:	-1466 kJ/mol
+          -delta_H -130.055 kJ/mol # Calculated enthalpy of reaction UCl2F2
+#         Enthalpy of formation:        -1466 kJ/mol
         -analytic -3.9662e+2 -1.3879e-1 1.471e+4 1.5562e+2 2.2965e+2
 #       -Range:  0-300
 
 UCl2I2
        UCl2I2 = U+4 + 2 Cl- + 2 I-
         log_k 30.2962
-	-delta_H -270.364 kJ/mol # Calculated enthalpy of reaction UCl2I2
-#	Enthalpy of formation:	-768.8 kJ/mol
+          -delta_H -270.364 kJ/mol # Calculated enthalpy of reaction UCl2I2
+#         Enthalpy of formation:        -768.8 kJ/mol
         -analytic -1.2922e+1 -4.3178e-2 1.1219e+4 7.4562e+0 1.9052e+2
 #       -Range:  0-200
 
 UCl3
        UCl3 = U+3 + 3 Cl-
         log_k 13.0062
-	-delta_H -126.639 kJ/mol # Calculated enthalpy of reaction UCl3
-#	Enthalpy of formation:	-863.7 kJ/mol
+          -delta_H -126.639 kJ/mol # Calculated enthalpy of reaction UCl3
+#         Enthalpy of formation:        -863.7 kJ/mol
         -analytic -2.6388e+2 -1.0241e-1 1.1629e+4 1.0846e+2 1.8155e+2
 #       -Range:  0-300
 
 UCl3F
        UCl3F = F- + U+4 + 3 Cl-
         log_k 10.32
-	-delta_H -184.787 kJ/mol # Calculated enthalpy of reaction UCl3F
-#	Enthalpy of formation:	-1243 kJ/mol
+          -delta_H -184.787 kJ/mol # Calculated enthalpy of reaction UCl3F
+#         Enthalpy of formation:        -1243 kJ/mol
         -analytic -3.7971e+2 -1.3681e-1 1.7127e+4 1.5086e+2 2.6736e+2
 #       -Range:  0-300
 
 UCl3I
        UCl3I = I- + U+4 + 3 Cl-
         log_k 25.5388
-	-delta_H -251.041 kJ/mol # Calculated enthalpy of reaction UCl3I
-#	Enthalpy of formation:	-898.3 kJ/mol
+          -delta_H -251.041 kJ/mol # Calculated enthalpy of reaction UCl3I
+#         Enthalpy of formation:        -898.3 kJ/mol
         -analytic -1.3362e+1 -4.3214e-2 1.0167e+4 7.1426e+0 1.7265e+2
 #       -Range:  0-200
 
 UCl4
        UCl4 = U+4 + 4 Cl-
         log_k 21.9769
-	-delta_H -240.719 kJ/mol # Calculated enthalpy of reaction UCl4
-#	Enthalpy of formation:	-1018.8 kJ/mol
+          -delta_H -240.719 kJ/mol # Calculated enthalpy of reaction UCl4
+#         Enthalpy of formation:        -1018.8 kJ/mol
         -analytic -3.6881e+2 -1.3618e-1 1.9685e+4 1.4763e+2 3.0727e+2
 #       -Range:  0-300
 
 UCl5
        UCl5 + 2 H2O = UO2+ + 4 H+ + 5 Cl-
         log_k 37.3147
-	-delta_H -249.849 kJ/mol # Calculated enthalpy of reaction UCl5
-#	Enthalpy of formation:	-1039 kJ/mol
+          -delta_H -249.849 kJ/mol # Calculated enthalpy of reaction UCl5
+#         Enthalpy of formation:        -1039 kJ/mol
         -analytic -3.6392e+2 -1.5133e-1 1.9617e+4 1.5376e+2 3.0622e+2
 #       -Range:  0-300
 
 UCl6
        UCl6 + 2 H2O = UO2+2 + 4 H+ + 6 Cl-
         log_k 57.5888
-	-delta_H -383.301 kJ/mol # Calculated enthalpy of reaction UCl6
-#	Enthalpy of formation:	-1066.5 kJ/mol
+          -delta_H -383.301 kJ/mol # Calculated enthalpy of reaction UCl6
+#         Enthalpy of formation:        -1066.5 kJ/mol
         -analytic -4.5589e+2 -1.9203e-1 2.8029e+4 1.9262e+2 4.375e+2
 #       -Range:  0-300
 
 UClF3
        UClF3 = Cl- + U+4 + 3 F-
         log_k -17.5122
-	-delta_H -74.3225 kJ/mol # Calculated enthalpy of reaction UClF3
-#	Enthalpy of formation:	-1690 kJ/mol
+          -delta_H -74.3225 kJ/mol # Calculated enthalpy of reaction UClF3
+#         Enthalpy of formation:        -1690 kJ/mol
         -analytic -4.1346e+2 -1.4077e-1 1.2237e+4 1.6036e+2 1.9107e+2
 #       -Range:  0-300
 
 UClI3
        UClI3 = Cl- + U+4 + 3 I-
         log_k 35.2367
-	-delta_H -285.187 kJ/mol # Calculated enthalpy of reaction UClI3
-#	Enthalpy of formation:	-643.8 kJ/mol
+          -delta_H -285.187 kJ/mol # Calculated enthalpy of reaction UClI3
+#         Enthalpy of formation:        -643.8 kJ/mol
         -analytic -1.1799e+1 -4.3208e-2 1.2045e+4 7.8829e+0 2.0455e+2
 #       -Range:  0-200
 
 UF3
        UF3 = U+3 + 3 F-
         log_k -19.4125
-	-delta_H 6.2572 kJ/mol # Calculated enthalpy of reaction UF3
-#	Enthalpy of formation:	-1501.4 kJ/mol
+          -delta_H 6.2572 kJ/mol # Calculated enthalpy of reaction UF3
+#         Enthalpy of formation:        -1501.4 kJ/mol
         -analytic -3.153e+2 -1.0945e-1 6.1335e+3 1.2443e+2 9.5799e+1
 #       -Range:  0-300
 
 UF4
        UF4 = U+4 + 4 F-
         log_k -29.2004
-	-delta_H -18.3904 kJ/mol # Calculated enthalpy of reaction UF4
-#	Enthalpy of formation:	-1914.2 kJ/mol
+          -delta_H -18.3904 kJ/mol # Calculated enthalpy of reaction UF4
+#         Enthalpy of formation:        -1914.2 kJ/mol
         -analytic -4.2411e+2 -1.4147e-1 9.6621e+3 1.6352e+2 1.5089e+2
 #       -Range:  0-300
 
 UF4:2.5H2O
        UF4:2.5H2O = U+4 + 2.5 H2O + 4 F-
         log_k -33.3685
-	-delta_H 24.2888 kJ/mol # Calculated enthalpy of reaction UF4:2.5H2O
-#	Enthalpy of formation:	-2671.47 kJ/mol
+          -delta_H 24.2888 kJ/mol # Calculated enthalpy of reaction UF4:2.5H2O
+#         Enthalpy of formation:        -2671.47 kJ/mol
         -analytic -4.4218e+2 -1.4305e-1 8.2922e+3 1.7118e+2 1.2952e+2
 #       -Range:  0-300
 
 UF5(alpha)
        UF5 + 2 H2O = UO2+ + 4 H+ + 5 F-
         log_k -12.8376
-	-delta_H -54.8883 kJ/mol # Calculated enthalpy of reaction UF5(alpha)
-#	Enthalpy of formation:	-2075.3 kJ/mol
+          -delta_H -54.8883 kJ/mol # Calculated enthalpy of reaction UF5(alpha)
+#         Enthalpy of formation:        -2075.3 kJ/mol
         -analytic -4.5126e+2 -1.6121e-1 1.1997e+4 1.803e+2 1.8733e+2
 #       -Range:  0-300
 
 UF5(beta)
        UF5 + 2 H2O = UO2+ + 4 H+ + 5 F-
         log_k -13.1718
-	-delta_H -46.9883 kJ/mol # Calculated enthalpy of reaction UF5(beta)
-#	Enthalpy of formation:	-2083.2 kJ/mol
+          -delta_H -46.9883 kJ/mol # Calculated enthalpy of reaction UF5(beta)
+#         Enthalpy of formation:        -2083.2 kJ/mol
         -analytic -4.502e+2 -1.6121e-1 1.1584e+4 1.803e+2 1.8089e+2
 #       -Range:  0-300
 
 UF6
        UF6 + 2 H2O = UO2+2 + 4 H+ + 6 F-
         log_k 17.4292
-	-delta_H -261.709 kJ/mol # Calculated enthalpy of reaction UF6
-#	Enthalpy of formation:	-2197.7 kJ/mol
+          -delta_H -261.709 kJ/mol # Calculated enthalpy of reaction UF6
+#         Enthalpy of formation:        -2197.7 kJ/mol
         -analytic -5.8427e+2 -2.1223e-1 2.5296e+4 2.344e+2 3.9489e+2
 #       -Range:  0-300
 
 UH3(beta)
        UH3 + 3 H+ + 1.5 O2 = U+3 + 3 H2O
         log_k 199.7683
-	-delta_H -1201.43 kJ/mol # Calculated enthalpy of reaction UH3(beta)
-#	Enthalpy of formation:	-126.98 kJ/mol
+          -delta_H -1201.43 kJ/mol # Calculated enthalpy of reaction UH3(beta)
+#         Enthalpy of formation:        -126.98 kJ/mol
         -analytic 5.287e+1 4.2151e-3 6.0167e+4 -2.2701e+1 1.0217e+3
 #       -Range:  0-200
 
 UI3
        UI3 = U+3 + 3 I-
         log_k 29.0157
-	-delta_H -192.407 kJ/mol # Calculated enthalpy of reaction UI3
-#	Enthalpy of formation:	-467.4 kJ/mol
+          -delta_H -192.407 kJ/mol # Calculated enthalpy of reaction UI3
+#         Enthalpy of formation:        -467.4 kJ/mol
         -analytic -2.4505e+2 -9.9867e-2 1.4579e+4 1.0301e+2 2.2757e+2
 #       -Range:  0-300
 
 UI4
        UI4 = U+4 + 4 I-
         log_k 39.3102
-	-delta_H -300.01 kJ/mol # Calculated enthalpy of reaction UI4
-#	Enthalpy of formation:	-518.8 kJ/mol
+          -delta_H -300.01 kJ/mol # Calculated enthalpy of reaction UI4
+#         Enthalpy of formation:        -518.8 kJ/mol
         -analytic -3.4618e+2 -1.3227e-1 2.232e+4 1.4145e+2 3.4839e+2
 #       -Range:  0-300
 
 UN
        UN + 3 H+ = NH3 + U+3
         log_k 41.713
-	-delta_H -280.437 kJ/mol # Calculated enthalpy of reaction UN
-#	Enthalpy of formation:	-290 kJ/mol
+          -delta_H -280.437 kJ/mol # Calculated enthalpy of reaction UN
+#         Enthalpy of formation:        -290 kJ/mol
         -analytic -1.6393e+2 -1.1679e-3 2.8845e+3 6.5637e+1 3.0122e+6
 #       -Range:  0-300
 
 UN1.59(alpha)
        UN1.59 + 1.885 H2O + H+ + 0.0575 O2 = UO2+ + 1.59 NH3
         log_k 38.393
-	-delta_H -235.75 kJ/mol # Calculated enthalpy of reaction UN1.59(alpha)
-#	Enthalpy of formation:	-379.2 kJ/mol
+          -delta_H -235.75 kJ/mol # Calculated enthalpy of reaction UN1.59(alpha)
+#         Enthalpy of formation:        -379.2 kJ/mol
         -analytic 1.8304e+1 1.1109e-2 1.2064e+4 -9.5741e+0 2.0485e+2
 #       -Range:  0-200
 
 UN1.73(alpha)
        UN1.73 + 2.095 H2O + H+ = 0.0475 O2 + UO2+ + 1.73 NH3
         log_k 27.2932
-	-delta_H -169.085 kJ/mol # Calculated enthalpy of reaction UN1.73(alpha)
-#	Enthalpy of formation:	-398.5 kJ/mol
+          -delta_H -169.085 kJ/mol # Calculated enthalpy of reaction UN1.73(alpha)
+#         Enthalpy of formation:        -398.5 kJ/mol
         -analytic 1.0012e+1 1.0398e-2 8.9348e+3 -6.3817e+0 1.5172e+2
 #       -Range:  0-200
 
 UO2(AsO3)2
        UO2(AsO3)2 + 2 H2O = UO2+2 + 2 H2AsO4-
         log_k 6.9377
-	-delta_H -109.843 kJ/mol # Calculated enthalpy of reaction UO2(AsO3)2
-#	Enthalpy of formation:	-2156.6 kJ/mol
+          -delta_H -109.843 kJ/mol # Calculated enthalpy of reaction UO2(AsO3)2
+#         Enthalpy of formation:        -2156.6 kJ/mol
         -analytic -1.605e+2 -6.6472e-2 8.2129e+3 6.4533e+1 1.282e+2
 #       -Range:  0-300
 
 UO2(IO3)2
        UO2(IO3)2 = UO2+2 + 2 IO3-
         log_k -7.2871
-	-delta_H -0.3862 kJ/mol # Calculated enthalpy of reaction UO2(IO3)2
-#	Enthalpy of formation:	-1461.28 kJ/mol
+          -delta_H -0.3862 kJ/mol # Calculated enthalpy of reaction UO2(IO3)2
+#         Enthalpy of formation:        -1461.28 kJ/mol
         -analytic -2.7047e+1 -1.4267e-2 -1.5055e+1 9.7226e+0 -2.464e-1
 #       -Range:  0-200
 
 UO2(NO3)2
        UO2(NO3)2 = UO2+2 + 2 NO3-
         log_k 11.9598
-	-delta_H -81.6219 kJ/mol # Calculated enthalpy of reaction UO2(NO3)2
-#	Enthalpy of formation:	-1351 kJ/mol
+          -delta_H -81.6219 kJ/mol # Calculated enthalpy of reaction UO2(NO3)2
+#         Enthalpy of formation:        -1351 kJ/mol
         -analytic -1.2216e+1 -1.1261e-2 3.9895e+3 5.7166e+0 6.7751e+1
 #       -Range:  0-200
 
 UO2(NO3)2:2H2O
        UO2(NO3)2:2H2O = UO2+2 + 2 H2O + 2 NO3-
         log_k 4.9446
-	-delta_H -25.5995 kJ/mol # Calculated enthalpy of reaction UO2(NO3)2:2H2O
-#	Enthalpy of formation:	-1978.7 kJ/mol
+          -delta_H -25.5995 kJ/mol # Calculated enthalpy of reaction UO2(NO3)2:2H2O
+#         Enthalpy of formation:        -1978.7 kJ/mol
         -analytic -1.3989e+2 -5.213e-2 4.3758e+3 5.8868e+1 6.8322e+1
 #       -Range:  0-300
 
 UO2(NO3)2:3H2O
        UO2(NO3)2:3H2O = UO2+2 + 2 NO3- + 3 H2O
         log_k 3.7161
-	-delta_H -9.73686 kJ/mol # Calculated enthalpy of reaction UO2(NO3)2:3H2O
-#	Enthalpy of formation:	-2280.4 kJ/mol
+          -delta_H -9.73686 kJ/mol # Calculated enthalpy of reaction UO2(NO3)2:3H2O
+#         Enthalpy of formation:        -2280.4 kJ/mol
         -analytic -1.5037e+2 -5.2234e-2 4.0783e+3 6.3024e+1 6.3682e+1
 #       -Range:  0-300
 
 UO2(NO3)2:6H2O
        UO2(NO3)2:6H2O = UO2+2 + 2 NO3- + 6 H2O
         log_k 2.3189
-	-delta_H 19.8482 kJ/mol # Calculated enthalpy of reaction UO2(NO3)2:6H2O
-#	Enthalpy of formation:	-3167.5 kJ/mol
+          -delta_H 19.8482 kJ/mol # Calculated enthalpy of reaction UO2(NO3)2:6H2O
+#         Enthalpy of formation:        -3167.5 kJ/mol
         -analytic -1.4019e+2 -4.3682e-2 2.7842e+3 5.907e+1 4.3486e+1
 #       -Range:  0-300
 
 UO2(NO3)2:H2O
        UO2(NO3)2:H2O = H2O + UO2+2 + 2 NO3-
         log_k 8.5103
-	-delta_H -54.4602 kJ/mol # Calculated enthalpy of reaction UO2(NO3)2:H2O
-#	Enthalpy of formation:	-1664 kJ/mol
+          -delta_H -54.4602 kJ/mol # Calculated enthalpy of reaction UO2(NO3)2:H2O
+#         Enthalpy of formation:        -1664 kJ/mol
         -analytic -3.7575e+1 -1.1342e-2 3.7548e+3 1.4899e+1 6.3776e+1
 #       -Range:  0-200
 
 UO2(OH)2(beta)
        UO2(OH)2 + 2 H+ = UO2+2 + 2 H2O
         log_k 4.9457
-	-delta_H -56.8767 kJ/mol # Calculated enthalpy of reaction UO2(OH)2(beta)
-#	Enthalpy of formation:	-1533.8 kJ/mol
+          -delta_H -56.8767 kJ/mol # Calculated enthalpy of reaction UO2(OH)2(beta)
+#         Enthalpy of formation:        -1533.8 kJ/mol
         -analytic -1.7478e+1 -1.6806e-3 3.4226e+3 4.626e+0 5.3412e+1
 #       -Range:  0-300
 
 UO2(PO3)2
        UO2(PO3)2 + 2 H2O = UO2+2 + 2 H+ + 2 HPO4-2
         log_k -16.2805
-	-delta_H -58.4873 kJ/mol # Calculated enthalpy of reaction UO2(PO3)2
-#	Enthalpy of formation:	-2973 kJ/mol
+          -delta_H -58.4873 kJ/mol # Calculated enthalpy of reaction UO2(PO3)2
+#         Enthalpy of formation:        -2973 kJ/mol
         -analytic -3.2995e+2 -1.3747e-1 8.0652e+3 1.3237e+2 1.2595e+2
 #       -Range:  0-300
 
 UO2(am)
        UO2 + 4 H+ = U+4 + 2 H2O
         log_k 0.1091
-	-delta_H 0 # Not possible to calculate enthalpy of reaction UO2(am)
-#	Enthalpy of formation:	0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction UO2(am)
+#         Enthalpy of formation:        0 kcal/mol
 
 UO2.25
        UO2.25 + 2.5 H+ = 0.5 U+4 + 0.5 UO2+ + 1.25 H2O
         log_k -4.8193
-	-delta_H -37.1614 kJ/mol # Calculated enthalpy of reaction UO2.25
-#	Enthalpy of formation:	-1128.3 kJ/mol
+          -delta_H -37.1614 kJ/mol # Calculated enthalpy of reaction UO2.25
+#         Enthalpy of formation:        -1128.3 kJ/mol
         -analytic -1.9073e+2 -4.1793e-2 7.3391e+3 7.0213e+1 1.1457e+2
 #       -Range:  0-300
 
 UO2.25(beta)
        UO2.25 + 2.5 H+ = 0.5 U+4 + 0.5 UO2+ + 1.25 H2O
         log_k -4.7593
-	-delta_H -38.0614 kJ/mol # Calculated enthalpy of reaction UO2.25(beta)
-#	Enthalpy of formation:	-1127.4 kJ/mol
+          -delta_H -38.0614 kJ/mol # Calculated enthalpy of reaction UO2.25(beta)
+#         Enthalpy of formation:        -1127.4 kJ/mol
         -analytic -3.6654e+1 -2.4013e-3 2.9632e+3 9.1625e+0 4.6249e+1
 #       -Range:  0-300
 
@@ -17094,8 +17094,8 @@ UO2.3333(beta)
 #       UO2.3333 +8.0000 H+  =  + 0.3333 O2 + 2.0000 U++++ + 4.0000 H2O
        (UO2.3333)2 + 8 H+ = 0.3333 O2 + 2 U+4 + 4 H2O
         log_k -27.7177
-	-delta_H -1187.8 kJ/mol # Calculated enthalpy of reaction UO2.3333(beta)
-#	Enthalpy of formation:	-1142 kJ/mol
+          -delta_H -1187.8 kJ/mol # Calculated enthalpy of reaction UO2.3333(beta)
+#         Enthalpy of formation:        -1142 kJ/mol
         -analytic -7.479e+0 -6.8382e-4 -2.7277e+3 -7.2107e+0 6.1873e+5
 #       -Range:  0-300
 
@@ -17103,1055 +17103,1055 @@ UO2.6667
 #       UO2.6667 +8.0000 H+  =  + 0.6667 O2 + 2.0000 U++++ + 4.0000 H2O
        (UO2.6667)2 + 8 H+ = 0.6667 O2 + 2 U+4 + 4 H2O
         log_k -43.6051
-	-delta_H -1142.24 kJ/mol # Calculated enthalpy of reaction UO2.6667
-#	Enthalpy of formation:	-1191.6 kJ/mol
+          -delta_H -1142.24 kJ/mol # Calculated enthalpy of reaction UO2.6667
+#         Enthalpy of formation:        -1191.6 kJ/mol
         -analytic 1.2095e+2 2.0118e-2 -1.4968e+4 -5.3552e+1 1.0813e+6
 #       -Range:  0-300
 
 UO2Br2
        UO2Br2 = UO2+2 + 2 Br-
         log_k 16.5103
-	-delta_H -124.607 kJ/mol # Calculated enthalpy of reaction UO2Br2
-#	Enthalpy of formation:	-1137.4 kJ/mol
+          -delta_H -124.607 kJ/mol # Calculated enthalpy of reaction UO2Br2
+#         Enthalpy of formation:        -1137.4 kJ/mol
         -analytic -1.4876e+2 -6.2715e-2 9.02e+3 6.2108e+1 1.4079e+2
 #       -Range:  0-300
 
 UO2Br2:3H2O
        UO2Br2:3H2O = UO2+2 + 2 Br- + 3 H2O
         log_k 9.4113
-	-delta_H -61.5217 kJ/mol # Calculated enthalpy of reaction UO2Br2:3H2O
-#	Enthalpy of formation:	-2058 kJ/mol
+          -delta_H -61.5217 kJ/mol # Calculated enthalpy of reaction UO2Br2:3H2O
+#         Enthalpy of formation:        -2058 kJ/mol
         -analytic -6.8507e+1 -1.6834e-2 5.1409e+3 2.6546e+1 8.7324e+1
 #       -Range:  0-200
 
 UO2Br2:H2O
        UO2Br2:H2O = H2O + UO2+2 + 2 Br-
         log_k 12.1233
-	-delta_H -91.945 kJ/mol # Calculated enthalpy of reaction UO2Br2:H2O
-#	Enthalpy of formation:	-1455.9 kJ/mol
+          -delta_H -91.945 kJ/mol # Calculated enthalpy of reaction UO2Br2:H2O
+#         Enthalpy of formation:        -1455.9 kJ/mol
         -analytic -1.7519e+1 -1.6603e-2 4.3544e+3 8.0748e+0 7.395e+1
 #       -Range:  0-200
 
 UO2BrOH:2H2O
        UO2BrOH:2H2O + H+ = Br- + UO2+2 + 3 H2O
         log_k 4.2026
-	-delta_H -39.8183 kJ/mol # Calculated enthalpy of reaction UO2BrOH:2H2O
-#	Enthalpy of formation:	-1958.2 kJ/mol
+          -delta_H -39.8183 kJ/mol # Calculated enthalpy of reaction UO2BrOH:2H2O
+#         Enthalpy of formation:        -1958.2 kJ/mol
         -analytic -8.3411e+1 -1.0024e-2 5.0411e+3 2.9781e+1 8.5633e+1
 #       -Range:  0-200
 
 UO2CO3
        UO2CO3 + H+ = HCO3- + UO2+2
         log_k -4.1267
-	-delta_H -19.2872 kJ/mol # Calculated enthalpy of reaction UO2CO3
-#	Enthalpy of formation:	-1689.65 kJ/mol
+          -delta_H -19.2872 kJ/mol # Calculated enthalpy of reaction UO2CO3
+#         Enthalpy of formation:        -1689.65 kJ/mol
         -analytic -4.4869e+1 -1.1541e-2 1.9475e+3 1.5215e+1 3.3086e+1
 #       -Range:  0-200
 
 UO2Cl
        UO2Cl = Cl- + UO2+
         log_k -0.5154
-	-delta_H -21.1067 kJ/mol # Calculated enthalpy of reaction UO2Cl
-#	Enthalpy of formation:	-1171.1 kJ/mol
+          -delta_H -21.1067 kJ/mol # Calculated enthalpy of reaction UO2Cl
+#         Enthalpy of formation:        -1171.1 kJ/mol
         -analytic -7.3291e+1 -2.594e-2 2.5753e+3 2.9038e+1 4.0207e+1
 #       -Range:  0-300
 
 UO2Cl2
        UO2Cl2 = UO2+2 + 2 Cl-
         log_k 12.1394
-	-delta_H -109.559 kJ/mol # Calculated enthalpy of reaction UO2Cl2
-#	Enthalpy of formation:	-1243.6 kJ/mol
+          -delta_H -109.559 kJ/mol # Calculated enthalpy of reaction UO2Cl2
+#         Enthalpy of formation:        -1243.6 kJ/mol
         -analytic -1.6569e+2 -6.6249e-2 8.692e+3 6.8055e+1 1.3568e+2
 #       -Range:  0-300
 
 UO2Cl2:3H2O
        UO2Cl2:3H2O = UO2+2 + 2 Cl- + 3 H2O
         log_k 5.6163
-	-delta_H -45.8743 kJ/mol # Calculated enthalpy of reaction UO2Cl2:3H2O
-#	Enthalpy of formation:	-2164.8 kJ/mol
+          -delta_H -45.8743 kJ/mol # Calculated enthalpy of reaction UO2Cl2:3H2O
+#         Enthalpy of formation:        -2164.8 kJ/mol
         -analytic -8.4932e+1 -2.0867e-2 4.7594e+3 3.2654e+1 8.085e+1
 #       -Range:  0-200
 
 UO2Cl2:H2O
        UO2Cl2:H2O = H2O + UO2+2 + 2 Cl-
         log_k 8.288
-	-delta_H -79.1977 kJ/mol # Calculated enthalpy of reaction UO2Cl2:H2O
-#	Enthalpy of formation:	-1559.8 kJ/mol
+          -delta_H -79.1977 kJ/mol # Calculated enthalpy of reaction UO2Cl2:H2O
+#         Enthalpy of formation:        -1559.8 kJ/mol
         -analytic -3.4458e+1 -2.063e-2 4.1231e+3 1.417e+1 7.0029e+1
 #       -Range:  0-200
 
 UO2ClOH:2H2O
        UO2ClOH:2H2O + H+ = Cl- + UO2+2 + 3 H2O
         log_k 2.3064
-	-delta_H -33.1947 kJ/mol # Calculated enthalpy of reaction UO2ClOH:2H2O
-#	Enthalpy of formation:	-2010.4 kJ/mol
+          -delta_H -33.1947 kJ/mol # Calculated enthalpy of reaction UO2ClOH:2H2O
+#         Enthalpy of formation:        -2010.4 kJ/mol
         -analytic -9.1834e+1 -1.2041e-2 4.9131e+3 3.2835e+1 8.3462e+1
 #       -Range:  0-200
 
 UO2F2
        UO2F2 = UO2+2 + 2 F-
         log_k -7.2302
-	-delta_H -36.1952 kJ/mol # Calculated enthalpy of reaction UO2F2
-#	Enthalpy of formation:	-1653.5 kJ/mol
+          -delta_H -36.1952 kJ/mol # Calculated enthalpy of reaction UO2F2
+#         Enthalpy of formation:        -1653.5 kJ/mol
         -analytic -2.0303e+2 -7.1028e-2 5.9356e+3 7.9627e+1 9.2679e+1
 #       -Range:  0-300
 
 UO2F2:3H2O
        UO2F2:3H2O = UO2+2 + 2 F- + 3 H2O
         log_k -7.3692
-	-delta_H -12.8202 kJ/mol # Calculated enthalpy of reaction UO2F2:3H2O
-#	Enthalpy of formation:	-2534.39 kJ/mol
+          -delta_H -12.8202 kJ/mol # Calculated enthalpy of reaction UO2F2:3H2O
+#         Enthalpy of formation:        -2534.39 kJ/mol
         -analytic -1.0286e+2 -2.1223e-2 3.4855e+3 3.642e+1 5.9224e+1
 #       -Range:  0-200
 
 UO2FOH
        UO2FOH + H+ = F- + H2O + UO2+2
         log_k -1.8426
-	-delta_H -41.7099 kJ/mol # Calculated enthalpy of reaction UO2FOH
-#	Enthalpy of formation:	-1598.48 kJ/mol
+          -delta_H -41.7099 kJ/mol # Calculated enthalpy of reaction UO2FOH
+#         Enthalpy of formation:        -1598.48 kJ/mol
         -analytic -4.9229e+1 -1.1984e-2 3.2086e+3 1.6244e+1 5.4503e+1
 #       -Range:  0-200
 
 UO2FOH:2H2O
        UO2FOH:2H2O + H+ = F- + UO2+2 + 3 H2O
         log_k -2.6606
-	-delta_H -21.8536 kJ/mol # Calculated enthalpy of reaction UO2FOH:2H2O
-#	Enthalpy of formation:	-2190.01 kJ/mol
+          -delta_H -21.8536 kJ/mol # Calculated enthalpy of reaction UO2FOH:2H2O
+#         Enthalpy of formation:        -2190.01 kJ/mol
         -analytic -1.0011e+2 -1.2203e-2 4.5446e+3 3.469e+1 7.7208e+1
 #       -Range:  0-200
 
 UO2FOH:H2O
        UO2FOH:H2O + H+ = F- + UO2+2 + 2 H2O
         log_k -2.2838
-	-delta_H -31.5243 kJ/mol # Calculated enthalpy of reaction UO2FOH:H2O
-#	Enthalpy of formation:	-1894.5 kJ/mol
+          -delta_H -31.5243 kJ/mol # Calculated enthalpy of reaction UO2FOH:H2O
+#         Enthalpy of formation:        -1894.5 kJ/mol
         -analytic -7.4628e+1 -1.2086e-2 3.8625e+3 2.5456e+1 6.5615e+1
 #       -Range:  0-200
 
 UO2HPO4
        UO2HPO4 = HPO4-2 + UO2+2
         log_k -12.6782
-	-delta_H 0 # Not possible to calculate enthalpy of reaction UO2HPO4
-#	Enthalpy of formation:	0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction UO2HPO4
+#         Enthalpy of formation:        0 kcal/mol
 
 UO2HPO4:4H2O
        UO2HPO4:4H2O = HPO4-2 + UO2+2 + 4 H2O
         log_k -13.0231
-	-delta_H 15.5327 kJ/mol # Calculated enthalpy of reaction UO2HPO4:4H2O
-#	Enthalpy of formation:	-3469.97 kJ/mol
+          -delta_H 15.5327 kJ/mol # Calculated enthalpy of reaction UO2HPO4:4H2O
+#         Enthalpy of formation:        -3469.97 kJ/mol
         -analytic -1.1784e+2 -1.9418e-2 2.7547e+3 4.0963e+1 4.6818e+1
 #       -Range:  0-200
 
 UO2SO3
        UO2SO3 = SO3-2 + UO2+2
         log_k -15.9812
-	-delta_H 6.4504 kJ/mol # Calculated enthalpy of reaction UO2SO3
-#	Enthalpy of formation:	-1661 kJ/mol
+          -delta_H 6.4504 kJ/mol # Calculated enthalpy of reaction UO2SO3
+#         Enthalpy of formation:        -1661 kJ/mol
         -analytic 2.5751e+1 -1.3871e-2 -3.0305e+3 -1.109e+1 -5.147e+1
 #       -Range:  0-200
 
 UO2SO4
        UO2SO4 = SO4-2 + UO2+2
         log_k 1.9681
-	-delta_H -83.4616 kJ/mol # Calculated enthalpy of reaction UO2SO4
-#	Enthalpy of formation:	-1845.14 kJ/mol
+          -delta_H -83.4616 kJ/mol # Calculated enthalpy of reaction UO2SO4
+#         Enthalpy of formation:        -1845.14 kJ/mol
         -analytic -1.5677e+2 -6.531e-2 6.7411e+3 6.2867e+1 1.0523e+2
 #       -Range:  0-300
 
 UO2SO4:2.5H2O
        UO2SO4:2.5H2O = SO4-2 + UO2+2 + 2.5 H2O
         log_k -1.4912
-	-delta_H -36.1984 kJ/mol # Calculated enthalpy of reaction UO2SO4:2.5H2O
-#	Enthalpy of formation:	-2607 kJ/mol
+          -delta_H -36.1984 kJ/mol # Calculated enthalpy of reaction UO2SO4:2.5H2O
+#         Enthalpy of formation:        -2607 kJ/mol
         -analytic -4.8908e+1 -1.3445e-2 2.8658e+3 1.6894e+1 4.8683e+1
 #       -Range:  0-200
 
 UO2SO4:3.5H2O
        UO2SO4:3.5H2O = SO4-2 + UO2+2 + 3.5 H2O
         log_k -1.4805
-	-delta_H -27.4367 kJ/mol # Calculated enthalpy of reaction UO2SO4:3.5H2O
-#	Enthalpy of formation:	-2901.6 kJ/mol
+          -delta_H -27.4367 kJ/mol # Calculated enthalpy of reaction UO2SO4:3.5H2O
+#         Enthalpy of formation:        -2901.6 kJ/mol
         -analytic -7.418e+1 -1.3565e-2 3.5963e+3 2.6136e+1 6.1096e+1
 #       -Range:  0-200
 
 UO2SO4:3H2O
        UO2SO4:3H2O = SO4-2 + UO2+2 + 3 H2O
         log_k -1.4028
-	-delta_H -34.6176 kJ/mol # Calculated enthalpy of reaction UO2SO4:3H2O
-#	Enthalpy of formation:	-2751.5 kJ/mol
+          -delta_H -34.6176 kJ/mol # Calculated enthalpy of reaction UO2SO4:3H2O
+#         Enthalpy of formation:        -2751.5 kJ/mol
         -analytic -5.0134e+1 -1.0321e-2 3.0505e+3 1.6799e+1 5.1818e+1
 #       -Range:  0-200
 
 UO2SO4:H2O
        UO2SO4:H2O = H2O + SO4-2 + UO2+2
         log_k -6.0233
-	-delta_H -39.1783 kJ/mol # Calculated enthalpy of reaction UO2SO4:H2O
-#	Enthalpy of formation:	-519.9 kcal/mol
+          -delta_H -39.1783 kJ/mol # Calculated enthalpy of reaction UO2SO4:H2O
+#         Enthalpy of formation:        -519.9 kcal/mol
         -analytic -1.8879e+2 -6.9827e-2 5.5636e+3 7.4717e+1 8.687e+1
 #       -Range:  0-300
 
 UO3(alpha)
        UO3 + 2 H+ = H2O + UO2+2
         log_k 8.6391
-	-delta_H -87.3383 kJ/mol # Calculated enthalpy of reaction UO3(alpha)
-#	Enthalpy of formation:	-1217.5 kJ/mol
+          -delta_H -87.3383 kJ/mol # Calculated enthalpy of reaction UO3(alpha)
+#         Enthalpy of formation:        -1217.5 kJ/mol
         -analytic -1.4099e+1 -1.9063e-3 4.7742e+3 2.9478e+0 7.4501e+1
 #       -Range:  0-300
 
 UO3(beta)
        UO3 + 2 H+ = H2O + UO2+2
         log_k 8.3095
-	-delta_H -84.5383 kJ/mol # Calculated enthalpy of reaction UO3(beta)
-#	Enthalpy of formation:	-1220.3 kJ/mol
+          -delta_H -84.5383 kJ/mol # Calculated enthalpy of reaction UO3(beta)
+#         Enthalpy of formation:        -1220.3 kJ/mol
         -analytic -1.2298e+1 -1.78e-3 4.5621e+3 2.3593e+0 7.1191e+1
 #       -Range:  0-300
 
 UO3(gamma)
        UO3 + 2 H+ = H2O + UO2+2
         log_k 7.7073
-	-delta_H -81.0383 kJ/mol # Calculated enthalpy of reaction UO3(gamma)
-#	Enthalpy of formation:	-1223.8 kJ/mol
+          -delta_H -81.0383 kJ/mol # Calculated enthalpy of reaction UO3(gamma)
+#         Enthalpy of formation:        -1223.8 kJ/mol
         -analytic -1.1573e+1 -2.356e-3 4.3124e+3 2.2305e+0 6.7294e+1
 #       -Range:  0-300
 
 UO3:.9H2O(alpha)
        UO3:.9H2O + 2 H+ = UO2+2 + 1.9 H2O
         log_k 5.0167
-	-delta_H -55.7928 kJ/mol # Calculated enthalpy of reaction UO3:.9H2O(alpha)
-#	Enthalpy of formation:	-1506.3 kJ/mol
+          -delta_H -55.7928 kJ/mol # Calculated enthalpy of reaction UO3:.9H2O(alpha)
+#         Enthalpy of formation:        -1506.3 kJ/mol
         -analytic -6.9286e+1 -3.0624e-3 5.5984e+3 2.2809e+1 9.5092e+1
 #       -Range:  0-200
 
 UO3:2H2O
        UO3:2H2O + 2 H+ = UO2+2 + 3 H2O
         log_k 4.8333
-	-delta_H -50.415 kJ/mol # Calculated enthalpy of reaction UO3:2H2O
-#	Enthalpy of formation:	-1826.1 kJ/mol
+          -delta_H -50.415 kJ/mol # Calculated enthalpy of reaction UO3:2H2O
+#         Enthalpy of formation:        -1826.1 kJ/mol
         -analytic -5.953e+1 -9.8107e-3 4.4975e+3 2.1098e+1 7.0196e+1
 #       -Range:  0-300
 
 UOBr2
        UOBr2 + 2 H+ = H2O + U+4 + 2 Br-
         log_k 7.9722
-	-delta_H -146.445 kJ/mol # Calculated enthalpy of reaction UOBr2
-#	Enthalpy of formation:	-973.6 kJ/mol
+          -delta_H -146.445 kJ/mol # Calculated enthalpy of reaction UOBr2
+#         Enthalpy of formation:        -973.6 kJ/mol
         -analytic -2.0747e+2 -7.05e-2 1.1746e+4 7.9629e+1 1.8334e+2
 #       -Range:  0-300
 
 UOBr3
        UOBr3 + H2O = UO2+ + 2 H+ + 3 Br-
         log_k 23.5651
-	-delta_H -149.799 kJ/mol # Calculated enthalpy of reaction UOBr3
-#	Enthalpy of formation:	-954 kJ/mol
+          -delta_H -149.799 kJ/mol # Calculated enthalpy of reaction UOBr3
+#         Enthalpy of formation:        -954 kJ/mol
         -analytic -2.0001e+2 -8.4632e-2 1.1381e+4 8.5102e+1 1.7765e+2
 #       -Range:  0-300
 
 UOCl
        UOCl + 2 H+ = Cl- + H2O + U+3
         log_k 10.3872
-	-delta_H -108.118 kJ/mol # Calculated enthalpy of reaction UOCl
-#	Enthalpy of formation:	-833.9 kJ/mol
+          -delta_H -108.118 kJ/mol # Calculated enthalpy of reaction UOCl
+#         Enthalpy of formation:        -833.9 kJ/mol
         -analytic -1.1989e+2 -4.0791e-2 8.0834e+3 4.66e+1 1.2617e+2
 #       -Range:  0-300
 
 UOCl2
        UOCl2 + 2 H+ = H2O + U+4 + 2 Cl-
         log_k 5.4559
-	-delta_H -141.898 kJ/mol # Calculated enthalpy of reaction UOCl2
-#	Enthalpy of formation:	-1069.3 kJ/mol
+          -delta_H -141.898 kJ/mol # Calculated enthalpy of reaction UOCl2
+#         Enthalpy of formation:        -1069.3 kJ/mol
         -analytic -2.2096e+2 -7.3329e-2 1.1858e+4 8.425e+1 1.8509e+2
 #       -Range:  0-300
 
 UOCl3
        UOCl3 + H2O = UO2+ + 2 H+ + 3 Cl-
         log_k 12.637
-	-delta_H -100.528 kJ/mol # Calculated enthalpy of reaction UOCl3
-#	Enthalpy of formation:	-1140 kJ/mol
+          -delta_H -100.528 kJ/mol # Calculated enthalpy of reaction UOCl3
+#         Enthalpy of formation:        -1140 kJ/mol
         -analytic -2.1934e+2 -8.8639e-2 9.3198e+3 9.1775e+1 1.4549e+2
 #       -Range:  0-300
 
 UOF2
        UOF2 + 2 H+ = H2O + U+4 + 2 F-
         log_k -18.1473
-	-delta_H -43.1335 kJ/mol # Calculated enthalpy of reaction UOF2
-#	Enthalpy of formation:	-1504.6 kJ/mol
+          -delta_H -43.1335 kJ/mol # Calculated enthalpy of reaction UOF2
+#         Enthalpy of formation:        -1504.6 kJ/mol
         -analytic -6.9471e+1 -2.6188e-2 2.5576e+3 2.0428e+1 4.3454e+1
 #       -Range:  0-200
 
 UOF2:H2O
        UOF2:H2O + 2 H+ = U+4 + 2 F- + 2 H2O
         log_k -18.7019
-	-delta_H -31.5719 kJ/mol # Calculated enthalpy of reaction UOF2:H2O
-#	Enthalpy of formation:	-1802 kJ/mol
+          -delta_H -31.5719 kJ/mol # Calculated enthalpy of reaction UOF2:H2O
+#         Enthalpy of formation:        -1802 kJ/mol
         -analytic -9.501e+1 -2.6355e-2 3.1474e+3 2.9746e+1 5.348e+1
 #       -Range:  0-200
 
 UOF4
        UOF4 + H2O = UO2+2 + 2 H+ + 4 F-
         log_k 4.5737
-	-delta_H -149.952 kJ/mol # Calculated enthalpy of reaction UOF4
-#	Enthalpy of formation:	-1924.6 kJ/mol
+          -delta_H -149.952 kJ/mol # Calculated enthalpy of reaction UOF4
+#         Enthalpy of formation:        -1924.6 kJ/mol
         -analytic -5.9731e+0 -3.8581e-2 4.6903e+3 2.5464e+0 7.9649e+1
 #       -Range:  0-200
 
 UOFOH
        UOFOH + 3 H+ = F- + U+4 + 2 H2O
         log_k -8.9274
-	-delta_H -71.5243 kJ/mol # Calculated enthalpy of reaction UOFOH
-#	Enthalpy of formation:	-1426.7 kJ/mol
+          -delta_H -71.5243 kJ/mol # Calculated enthalpy of reaction UOFOH
+#         Enthalpy of formation:        -1426.7 kJ/mol
         -analytic -9.2412e+1 -1.7293e-2 5.815e+3 2.794e+1 9.8779e+1
 #       -Range:  0-200
 
 UOFOH:.5H2O
        UOFOH:.5H2O + H+ + 0.5 O2 = F- + UO2+2 + 1.5 H2O
         log_k 24.5669
-	-delta_H -200.938 kJ/mol # Calculated enthalpy of reaction UOFOH:.5H2O
-#	Enthalpy of formation:	-1576.1 kJ/mol
+          -delta_H -200.938 kJ/mol # Calculated enthalpy of reaction UOFOH:.5H2O
+#         Enthalpy of formation:        -1576.1 kJ/mol
         -analytic -1.1024e+1 -7.718e-3 1.0019e+4 1.7305e+0 1.7014e+2
 #       -Range:  0-200
 
 UP
        UP + 2 O2 + H+ = HPO4-2 + U+3
         log_k 233.4928
-	-delta_H -1487.11 kJ/mol # Calculated enthalpy of reaction UP
-#	Enthalpy of formation:	-269.8 kJ/mol
+          -delta_H -1487.11 kJ/mol # Calculated enthalpy of reaction UP
+#         Enthalpy of formation:        -269.8 kJ/mol
         -analytic -2.1649e+2 -9.0873e-2 8.3804e+4 8.1649e+1 -5.4044e+5
 #       -Range:  0-300
 
 UP2
        UP2 + 3.25 O2 + 1.5 H2O = H+ + U+3 + 2 HPO4-2
         log_k 360.5796
-	-delta_H -2301.07 kJ/mol # Calculated enthalpy of reaction UP2
-#	Enthalpy of formation:	-304 kJ/mol
+          -delta_H -2301.07 kJ/mol # Calculated enthalpy of reaction UP2
+#         Enthalpy of formation:        -304 kJ/mol
         -analytic -2.4721e+2 -1.5005e-1 1.2243e+5 9.9521e+1 -3.9706e+5
 #       -Range:  0-300
 
 UP2O7
        UP2O7 + H2O = U+4 + 2 HPO4-2
         log_k -32.9922
-	-delta_H -37.5256 kJ/mol # Calculated enthalpy of reaction UP2O7
-#	Enthalpy of formation:	-2852 kJ/mol
+          -delta_H -37.5256 kJ/mol # Calculated enthalpy of reaction UP2O7
+#         Enthalpy of formation:        -2852 kJ/mol
         -analytic -3.591e+2 -1.3819e-1 7.6509e+3 1.3804e+2 1.1949e+2
 #       -Range:  0-300
 
 UP2O7:20H2O
        UP2O7:20H2O = U+4 + 2 HPO4-2 + 19 H2O
         log_k -28.63
-	-delta_H 0 # Not possible to calculate enthalpy of reaction UP2O7:20H2O
-#	Enthalpy of formation:	0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction UP2O7:20H2O
+#         Enthalpy of formation:        0 kcal/mol
 
 UPO5
        UPO5 + H2O = H+ + HPO4-2 + UO2+
         log_k -19.5754
-	-delta_H 32.6294 kJ/mol # Calculated enthalpy of reaction UPO5
-#	Enthalpy of formation:	-2064 kJ/mol
+          -delta_H 32.6294 kJ/mol # Calculated enthalpy of reaction UPO5
+#         Enthalpy of formation:        -2064 kJ/mol
         -analytic -1.5316e+2 -6.0911e-2 7.3255e+2 6.0317e+1 1.1476e+1
 #       -Range:  0-300
 
 US
        US + 2 H+ + 0.25 O2 = 0.5 H2O + HS- + U+3
         log_k 46.6547
-	-delta_H -322.894 kJ/mol # Calculated enthalpy of reaction US
-#	Enthalpy of formation:	-322.2 kJ/mol
+          -delta_H -322.894 kJ/mol # Calculated enthalpy of reaction US
+#         Enthalpy of formation:        -322.2 kJ/mol
         -analytic -1.0845e+2 -4.0538e-2 1.8749e+4 4.2147e+1 2.9259e+2
 #       -Range:  0-300
 
 US1.9
        US1.9 + 1.9 H+ = 0.2 U+3 + 0.8 U+4 + 1.9 HS-
         log_k -2.2816
-	-delta_H -91.486 kJ/mol # Calculated enthalpy of reaction US1.9
-#	Enthalpy of formation:	-509.9 kJ/mol
+          -delta_H -91.486 kJ/mol # Calculated enthalpy of reaction US1.9
+#         Enthalpy of formation:        -509.9 kJ/mol
         -analytic -2.0534e+2 -6.839e-2 8.8888e+3 7.8243e+1 1.3876e+2
 #       -Range:  0-300
 
 US2
        US2 + 2 H+ = U+4 + 2 HS-
         log_k -2.3324
-	-delta_H -103.017 kJ/mol # Calculated enthalpy of reaction US2
-#	Enthalpy of formation:	-520.4 kJ/mol
+          -delta_H -103.017 kJ/mol # Calculated enthalpy of reaction US2
+#         Enthalpy of formation:        -520.4 kJ/mol
         -analytic -2.1819e+2 -7.1522e-2 9.7782e+3 8.2586e+1 1.5264e+2
 #       -Range:  0-300
 
 US3
        US3 + 2 H2O = H+ + UO2+2 + 3 HS-
         log_k -16.637
-	-delta_H 43.9515 kJ/mol # Calculated enthalpy of reaction US3
-#	Enthalpy of formation:	-539.6 kJ/mol
+          -delta_H 43.9515 kJ/mol # Calculated enthalpy of reaction US3
+#         Enthalpy of formation:        -539.6 kJ/mol
         -analytic -2.3635e+2 -9.5877e-2 1.917e+3 9.7726e+1 2.9982e+1
 #       -Range:  0-300
 
 USb
        USb + 3 H+ + 1.5 O2 = Sb(OH)3 + U+3
         log_k 176.0723
-	-delta_H -1106.19 kJ/mol # Calculated enthalpy of reaction USb
-#	Enthalpy of formation:	-138.5 kJ/mol
+          -delta_H -1106.19 kJ/mol # Calculated enthalpy of reaction USb
+#         Enthalpy of formation:        -138.5 kJ/mol
 
 USb2
        USb2 + 3 H+ + 2.25 O2 + 1.5 H2O = U+3 + 2 Sb(OH)3
         log_k 223.1358
-	-delta_H -1407.02 kJ/mol # Calculated enthalpy of reaction USb2
-#	Enthalpy of formation:	-173.6 kJ/mol
+          -delta_H -1407.02 kJ/mol # Calculated enthalpy of reaction USb2
+#         Enthalpy of formation:        -173.6 kJ/mol
 
 Uranium-selenide
        1 USe + 1.75 O2 + H+ = 0.5 H2O + SeO3-2 + U+3
         log_k 125.6086
-	-delta_H -844.278 kJ/mol # Calculated enthalpy of reaction Uranium-selenide
-#	Enthalpy of formation:	-275.7 kJ/mol
+          -delta_H -844.278 kJ/mol # Calculated enthalpy of reaction Uranium-selenide
+#         Enthalpy of formation:        -275.7 kJ/mol
         -analytic -1.0853e+2 -7.6251e-2 4.323e+4 4.5189e+1 6.746e+2
 #       -Range:  0-300
 
 USe2(alpha)
        USe2 + 2.75 O2 + 0.5 H2O = H+ + U+3 + 2 SeO3-2
         log_k 125.4445
-	-delta_H -904.199 kJ/mol # Calculated enthalpy of reaction USe2(alpha)
-#	Enthalpy of formation:	-427 kJ/mol
+          -delta_H -904.199 kJ/mol # Calculated enthalpy of reaction USe2(alpha)
+#         Enthalpy of formation:        -427 kJ/mol
         -analytic -2.0454e+2 -1.4191e-1 4.6114e+4 8.7906e+1 7.1963e+2
 #       -Range:  0-300
 
 USe2(beta)
        USe2 + 2.75 O2 + 0.5 H2O = H+ + U+3 + 2 SeO3-2
         log_k 125.2868
-	-delta_H -904.199 kJ/mol # Calculated enthalpy of reaction USe2(beta)
-#	Enthalpy of formation:	-427 kJ/mol
+          -delta_H -904.199 kJ/mol # Calculated enthalpy of reaction USe2(beta)
+#         Enthalpy of formation:        -427 kJ/mol
         -analytic -2.0334e+2 -1.4147e-1 4.6082e+4 8.7349e+1 7.1913e+2
 #       -Range:  0-300
 
 USe3
        USe3 + 3.75 O2 + 1.5 H2O = U+3 + 3 H+ + 3 SeO3-2
         log_k 147.2214
-	-delta_H -1090.42 kJ/mol # Calculated enthalpy of reaction USe3
-#	Enthalpy of formation:	-452 kJ/mol
+          -delta_H -1090.42 kJ/mol # Calculated enthalpy of reaction USe3
+#         Enthalpy of formation:        -452 kJ/mol
         -analytic 4.9201e+2 -1.372e-2 3.2168e+4 -1.8131e+2 5.4609e+2
 #       -Range:  0-200
 
 Umangite
         Cu3Se2 = Cu+2 + 2 Cu+ + 2 Se-2
         log_k -93.8412
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Umangite
-#	Enthalpy of formation:	-25 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Umangite
+#         Enthalpy of formation:        -25 kcal/mol
         -analytic -7.2308e+1 -2.2566e-3 -2.0738e+4 1.9677e+1 -3.5214e+2
 #       -Range:  0-200
 
 Uraninite
         UO2 + 4 H+ = U+4 + 2 H2O
         log_k -4.8372
-	-delta_H -77.8767 kJ/mol # Calculated enthalpy of reaction Uraninite
-#	Enthalpy of formation:	-1085 kJ/mol
+          -delta_H -77.8767 kJ/mol # Calculated enthalpy of reaction Uraninite
+#         Enthalpy of formation:        -1085 kJ/mol
         -analytic -7.5776e+1 -1.0558e-2 5.9677e+3 2.1853e+1 9.3142e+1
 #       -Range:  0-300
 
 Uranocircite
         Ba(UO2)2(PO4)2 + 2 H+ = Ba+2 + 2 HPO4-2 + 2 UO2+2
         log_k -19.8057
-	-delta_H -72.3317 kJ/mol # Calculated enthalpy of reaction Uranocircite
-#	Enthalpy of formation:	-1215.94 kcal/mol
+          -delta_H -72.3317 kJ/mol # Calculated enthalpy of reaction Uranocircite
+#         Enthalpy of formation:        -1215.94 kcal/mol
         -analytic -3.6843e+1 -4.3076e-2 1.2427e+3 1.0384e+1 2.1115e+1
 #       -Range:  0-200
 
 Uranophane
         Ca(UO2)2(SiO3)2(OH)2 + 6 H+ = Ca+2 + 2 SiO2 + 2 UO2+2 + 4 H2O
         log_k 17.285
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Uranophane
-#	Enthalpy of formation:	0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Uranophane
+#         Enthalpy of formation:        0 kcal/mol
 
 V
        V + 3 H+ + 0.75 O2 = V+3 + 1.5 H2O
         log_k 106.9435
-	-delta_H -680.697 kJ/mol # Calculated enthalpy of reaction V
-#	Enthalpy of formation:	0 kJ/mol
+          -delta_H -680.697 kJ/mol # Calculated enthalpy of reaction V
+#         Enthalpy of formation:        0 kJ/mol
         -analytic -1.0508e+2 -2.1334e-2 4.0364e+4 3.5012e+1 -3.229e+5
 #       -Range:  0-300
 
 V2O4
        V2O4 + 4 H+ = 2 H2O + 2 VO+2
         log_k 8.5719
-	-delta_H -117.564 kJ/mol # Calculated enthalpy of reaction V2O4
-#	Enthalpy of formation:	-1427.31 kJ/mol
+          -delta_H -117.564 kJ/mol # Calculated enthalpy of reaction V2O4
+#         Enthalpy of formation:        -1427.31 kJ/mol
         -analytic -1.4429e+2 -3.7423e-2 9.7046e+3 5.3125e+1 1.5147e+2
 #       -Range:  0-300
 
 V3O5
        V3O5 + 8 H+ = VO+2 + 2 V+3 + 4 H2O
         log_k 13.4312
-	-delta_H -218.857 kJ/mol # Calculated enthalpy of reaction V3O5
-#	Enthalpy of formation:	-1933.17 kJ/mol
+          -delta_H -218.857 kJ/mol # Calculated enthalpy of reaction V3O5
+#         Enthalpy of formation:        -1933.17 kJ/mol
         -analytic -1.7652e+2 -2.1959e-2 1.6814e+4 5.6618e+1 2.8559e+2
 #       -Range:  0-200
 
 V4O7
        V4O7 + 10 H+ = 2 V+3 + 2 VO+2 + 5 H2O
         log_k 18.7946
-	-delta_H -284.907 kJ/mol # Calculated enthalpy of reaction V4O7
-#	Enthalpy of formation:	-2639.56 kJ/mol
+          -delta_H -284.907 kJ/mol # Calculated enthalpy of reaction V4O7
+#         Enthalpy of formation:        -2639.56 kJ/mol
         -analytic -2.2602e+2 -3.0261e-2 2.1667e+4 7.3214e+1 3.68e+2
 #       -Range:  0-200
 
 Vaesite
         NiS2 + H2O = 0.25 H+ + 0.25 SO4-2 + Ni+2 + 1.75 HS-
         log_k -26.7622
-	-delta_H 110.443 kJ/mol # Calculated enthalpy of reaction Vaesite
-#	Enthalpy of formation:	-32.067 kcal/mol
+          -delta_H 110.443 kJ/mol # Calculated enthalpy of reaction Vaesite
+#         Enthalpy of formation:        -32.067 kcal/mol
         -analytic 1.6172e+1 -2.2673e-2 -8.2514e+3 -3.4392e+0 -1.4013e+2
 #       -Range:  0-200
 
 Vivianite
         Fe3(PO4)2:8H2O + 2 H+ = 2 HPO4-2 + 3 Fe+2 + 8 H2O
         log_k -4.7237
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Vivianite
-#	Enthalpy of formation:	0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Vivianite
+#         Enthalpy of formation:        0 kcal/mol
 
 W
        W + 1.5 O2 + H2O = WO4-2 + 2 H+
         log_k 123.4334
-	-delta_H -771.668 kJ/mol # Calculated enthalpy of reaction W
-#	Enthalpy of formation:	0 kJ/mol
+          -delta_H -771.668 kJ/mol # Calculated enthalpy of reaction W
+#         Enthalpy of formation:        0 kJ/mol
         -analytic -1.0433e+2 -6.947e-2 4.0134e+4 4.5993e+1 6.2629e+2
 #       -Range:  0-300
 
 Wairakite
         CaAl2Si4O10(OH)4 + 8 H+ = Ca+2 + 2 Al+3 + 4 SiO2 + 6 H2O
         log_k 18.0762
-	-delta_H -237.781 kJ/mol # Calculated enthalpy of reaction Wairakite
-#	Enthalpy of formation:	-1579.33 kcal/mol
+          -delta_H -237.781 kJ/mol # Calculated enthalpy of reaction Wairakite
+#         Enthalpy of formation:        -1579.33 kcal/mol
         -analytic -1.7914e+1 3.2944e-3 2.2782e+4 -9.0981e+0 -1.6934e+6
 #       -Range:  0-300
 
 Weeksite
         K2(UO2)2(Si2O5)3:4H2O + 6 H+ = 2 K+ + 2 UO2+2 + 6 SiO2 + 7 H2O
         log_k 15.375
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Weeksite
-#	Enthalpy of formation:	0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Weeksite
+#         Enthalpy of formation:        0 kcal/mol
 
 Whitlockite
         Ca3(PO4)2 + 2 H+ = 2 HPO4-2 + 3 Ca+2
         log_k -4.2249
-	-delta_H -116.645 kJ/mol # Calculated enthalpy of reaction Whitlockite
-#	Enthalpy of formation:	-4096.77 kJ/mol
+          -delta_H -116.645 kJ/mol # Calculated enthalpy of reaction Whitlockite
+#         Enthalpy of formation:        -4096.77 kJ/mol
         -analytic -5.3543e+2 -1.8842e-1 1.7176e+4 2.1406e+2 2.6817e+2
 #       -Range:  0-300
 
 Wilkmanite
         Ni3Se4 + H2O = 0.5 O2 + 2 H+ + 3 Ni+2 + 4 Se-2
         log_k -152.8793
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Wilkmanite
-#	Enthalpy of formation:	-60.285 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Wilkmanite
+#         Enthalpy of formation:        -60.285 kcal/mol
         -analytic -1.9769e+2 -4.9968e-2 -2.8208e+4 6.2863e+1 -1.1322e+5
 #       -Range:  0-300
 
 Witherite
         BaCO3 + H+ = Ba+2 + HCO3-
         log_k -2.9965
-	-delta_H 17.1628 kJ/mol # Calculated enthalpy of reaction Witherite
-#	Enthalpy of formation:	-297.5 kcal/mol
+          -delta_H 17.1628 kJ/mol # Calculated enthalpy of reaction Witherite
+#         Enthalpy of formation:        -297.5 kcal/mol
         -analytic -1.2585e+2 -4.4315e-2 2.0227e+3 5.2239e+1 3.16e+1
 #       -Range:  0-300
 
 Wollastonite
         CaSiO3 + 2 H+ = Ca+2 + H2O + SiO2
         log_k 13.7605
-	-delta_H -76.5756 kJ/mol # Calculated enthalpy of reaction Wollastonite
-#	Enthalpy of formation:	-389.59 kcal/mol
+          -delta_H -76.5756 kJ/mol # Calculated enthalpy of reaction Wollastonite
+#         Enthalpy of formation:        -389.59 kcal/mol
         -analytic 3.0931e+1 6.7466e-3 5.1749e+3 -1.3209e+1 -3.4579e+5
 #       -Range:  0-300
 
 Wurtzite
         ZnS + H+ = HS- + Zn+2
         log_k -9.1406
-	-delta_H 22.3426 kJ/mol # Calculated enthalpy of reaction Wurtzite
-#	Enthalpy of formation:	-45.85 kcal/mol
+          -delta_H 22.3426 kJ/mol # Calculated enthalpy of reaction Wurtzite
+#         Enthalpy of formation:        -45.85 kcal/mol
         -analytic -1.5446e+2 -4.8874e-2 2.4551e+3 6.1278e+1 3.8355e+1
 #       -Range:  0-300
 
 Wustite
         Fe.947O + 2 H+ = 0.106 Fe+3 + 0.841 Fe+2 + H2O
         log_k 12.4113
-	-delta_H -102.417 kJ/mol # Calculated enthalpy of reaction Wustite
-#	Enthalpy of formation:	-266.265 kJ/mol
+          -delta_H -102.417 kJ/mol # Calculated enthalpy of reaction Wustite
+#         Enthalpy of formation:        -266.265 kJ/mol
         -analytic -7.6919e+1 -1.8433e-2 7.3823e+3 2.8312e+1 1.1522e+2
 #       -Range:  0-300
 
 Xonotlite
         Ca6Si6O17(OH)2 + 12 H+ = 6 Ca+2 + 6 SiO2 + 7 H2O
         log_k 91.8267
-	-delta_H -495.457 kJ/mol # Calculated enthalpy of reaction Xonotlite
-#	Enthalpy of formation:	-2397.25 kcal/mol
+          -delta_H -495.457 kJ/mol # Calculated enthalpy of reaction Xonotlite
+#         Enthalpy of formation:        -2397.25 kcal/mol
         -analytic 1.608e+3 3.7309e-1 -2.2548e+4 -6.2716e+2 -3.8346e+2
 #       -Range:  0-200
 
 Y
        Y + 3 H+ + 0.75 O2 = Y+3 + 1.5 H2O
         log_k 184.5689
-	-delta_H -1134.7 kJ/mol # Calculated enthalpy of reaction Y
-#	Enthalpy of formation:	0 kJ/mol
+          -delta_H -1134.7 kJ/mol # Calculated enthalpy of reaction Y
+#         Enthalpy of formation:        0 kJ/mol
         -analytic -6.2641e+1 -2.8062e-2 5.9667e+4 2.2394e+1 9.3107e+2
 #       -Range:  0-300
 
 Yb
        Yb + 2 H+ + 0.5 O2 = H2O + Yb+2
         log_k 137.193
-	-delta_H -810.303 kJ/mol # Calculated enthalpy of reaction Yb
-#	Enthalpy of formation:	0 kJ/mol
+          -delta_H -810.303 kJ/mol # Calculated enthalpy of reaction Yb
+#         Enthalpy of formation:        0 kJ/mol
         -analytic -7.4712e+1 -2.0993e-2 4.4129e+4 2.8341e+1 6.8862e+2
 #       -Range:  0-300
 
 Yb(OH)3
        Yb(OH)3 + 3 H+ = Yb+3 + 3 H2O
         log_k 14.6852
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Yb(OH)3
-#	Enthalpy of formation:	0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Yb(OH)3
+#         Enthalpy of formation:        0 kcal/mol
 
 Yb(OH)3(am)
        Yb(OH)3 + 3 H+ = Yb+3 + 3 H2O
         log_k 18.9852
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Yb(OH)3(am)
-#	Enthalpy of formation:	0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Yb(OH)3(am)
+#         Enthalpy of formation:        0 kcal/mol
 
 Yb2(CO3)3
        Yb2(CO3)3 + 3 H+ = 2 Yb+3 + 3 HCO3-
         log_k -2.3136
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Yb2(CO3)3
-#	Enthalpy of formation:	0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Yb2(CO3)3
+#         Enthalpy of formation:        0 kcal/mol
 
 Yb2O3
        Yb2O3 + 6 H+ = 2 Yb+3 + 3 H2O
         log_k 47.8
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Yb2O3
-#	Enthalpy of formation:	0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Yb2O3
+#         Enthalpy of formation:        0 kcal/mol
 
 YbF3:.5H2O
        YbF3:.5H2O = 0.5 H2O + Yb+3 + 3 F-
         log_k -16
-	-delta_H 0 # Not possible to calculate enthalpy of reaction YbF3:.5H2O
-#	Enthalpy of formation:	0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction YbF3:.5H2O
+#         Enthalpy of formation:        0 kcal/mol
 
 YbPO4:10H2O
        YbPO4:10H2O + H+ = HPO4-2 + Yb+3 + 10 H2O
         log_k -11.7782
-	-delta_H 0 # Not possible to calculate enthalpy of reaction YbPO4:10H2O
-#	Enthalpy of formation:	0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction YbPO4:10H2O
+#         Enthalpy of formation:        0 kcal/mol
 
 Zincite
         ZnO + 2 H+ = H2O + Zn+2
         log_k 11.2087
-	-delta_H -88.7638 kJ/mol # Calculated enthalpy of reaction Zincite
-#	Enthalpy of formation:	-350.46 kJ/mol
+          -delta_H -88.7638 kJ/mol # Calculated enthalpy of reaction Zincite
+#         Enthalpy of formation:        -350.46 kJ/mol
         -analytic -8.6681e+1 -1.9324e-2 7.1034e+3 3.2256e+1 1.1087e+2
 #       -Range:  0-300
 
 Zircon
         ZrSiO4 + 2 H+ = SiO2 + Zr(OH)2+2
         log_k -15.4193
-	-delta_H 64.8635 kJ/mol # Calculated enthalpy of reaction Zircon
-#	Enthalpy of formation:	-2033.4 kJ/mol
+          -delta_H 64.8635 kJ/mol # Calculated enthalpy of reaction Zircon
+#         Enthalpy of formation:        -2033.4 kJ/mol
         -analytic 9.2639e+0 6.5416e-3 5.0759e+2 -8.4547e+0 -6.6155e+5
 #       -Range:  0-300
 
 Zn
        Zn + 2 H+ + 0.5 O2 = H2O + Zn+2
         log_k 68.8035
-	-delta_H -433.157 kJ/mol # Calculated enthalpy of reaction Zn
-#	Enthalpy of formation:	0 kJ/mol
+          -delta_H -433.157 kJ/mol # Calculated enthalpy of reaction Zn
+#         Enthalpy of formation:        0 kJ/mol
         -analytic -6.4131e+1 -2.0009e-2 2.3921e+4 2.3702e+1 3.7329e+2
 #       -Range:  0-300
 
 Zn(BO2)2
        Zn(BO2)2 + 2 H+ + 2 H2O = Zn+2 + 2 B(OH)3
         log_k 8.313
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Zn(BO2)2
-#	Enthalpy of formation:	0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Zn(BO2)2
+#         Enthalpy of formation:        0 kcal/mol
 
 Zn(ClO4)2:6H2O
        Zn(ClO4)2:6H2O = Zn+2 + 2 ClO4- + 6 H2O
         log_k 5.6474
-	-delta_H 6.31871 kJ/mol # Calculated enthalpy of reaction Zn(ClO4)2:6H2O
-#	Enthalpy of formation:	-2133.39 kJ/mol
+          -delta_H 6.31871 kJ/mol # Calculated enthalpy of reaction Zn(ClO4)2:6H2O
+#         Enthalpy of formation:        -2133.39 kJ/mol
         -analytic -1.8191e+2 -9.1383e-3 7.4822e+3 6.6751e+1 1.2712e+2
 #       -Range:  0-200
 
 Zn(IO3)2
        Zn(IO3)2 = Zn+2 + 2 IO3-
         log_k -5.3193
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Zn(IO3)2
-#	Enthalpy of formation:	0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Zn(IO3)2
+#         Enthalpy of formation:        0 kcal/mol
 
 Zn(NO3)2:6H2O
        Zn(NO3)2:6H2O = Zn+2 + 2 NO3- + 6 H2O
         log_k 3.4102
-	-delta_H 24.7577 kJ/mol # Calculated enthalpy of reaction Zn(NO3)2:6H2O
-#	Enthalpy of formation:	-2306.8 kJ/mol
+          -delta_H 24.7577 kJ/mol # Calculated enthalpy of reaction Zn(NO3)2:6H2O
+#         Enthalpy of formation:        -2306.8 kJ/mol
         -analytic -1.7152e+2 -1.6875e-2 5.6291e+3 6.5094e+1 9.5649e+1
 #       -Range:  0-200
 
 Zn(OH)2(beta)
        Zn(OH)2 + 2 H+ = Zn+2 + 2 H2O
         log_k 11.9341
-	-delta_H -83.2111 kJ/mol # Calculated enthalpy of reaction Zn(OH)2(beta)
-#	Enthalpy of formation:	-641.851 kJ/mol
+          -delta_H -83.2111 kJ/mol # Calculated enthalpy of reaction Zn(OH)2(beta)
+#         Enthalpy of formation:        -641.851 kJ/mol
         -analytic -7.781e+1 -7.8548e-3 7.1994e+3 2.7455e+1 1.2228e+2
 #       -Range:  0-200
 
 Zn(OH)2(epsilon)
        Zn(OH)2 + 2 H+ = Zn+2 + 2 H2O
         log_k 11.6625
-	-delta_H -81.7811 kJ/mol # Calculated enthalpy of reaction Zn(OH)2(epsilon)
-#	Enthalpy of formation:	-643.281 kJ/mol
+          -delta_H -81.7811 kJ/mol # Calculated enthalpy of reaction Zn(OH)2(epsilon)
+#         Enthalpy of formation:        -643.281 kJ/mol
         -analytic -7.7938e+1 -7.8767e-3 7.1282e+3 2.7496e+1 1.2107e+2
 #       -Range:  0-200
 
 Zn(OH)2(gamma)
        Zn(OH)2 + 2 H+ = Zn+2 + 2 H2O
         log_k 11.8832
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Zn(OH)2(gamma)
-#	Enthalpy of formation:	0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Zn(OH)2(gamma)
+#         Enthalpy of formation:        0 kcal/mol
 
 Zn2(OH)3Cl
        Zn2(OH)3Cl + 3 H+ = Cl- + 2 Zn+2 + 3 H2O
         log_k 15.2921
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Zn2(OH)3Cl
-#	Enthalpy of formation:	0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Zn2(OH)3Cl
+#         Enthalpy of formation:        0 kcal/mol
 
 Zn2SO4(OH)2
        Zn2SO4(OH)2 + 2 H+ = SO4-2 + 2 H2O + 2 Zn+2
         log_k 7.5816
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Zn2SO4(OH)2
-#	Enthalpy of formation:	0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Zn2SO4(OH)2
+#         Enthalpy of formation:        0 kcal/mol
 
 Zn2SiO4
        Zn2SiO4 + 4 H+ = SiO2 + 2 H2O + 2 Zn+2
         log_k 13.8695
-	-delta_H -119.399 kJ/mol # Calculated enthalpy of reaction Zn2SiO4
-#	Enthalpy of formation:	-1636.75 kJ/mol
+          -delta_H -119.399 kJ/mol # Calculated enthalpy of reaction Zn2SiO4
+#         Enthalpy of formation:        -1636.75 kJ/mol
         -analytic 2.097e+2 5.3663e-2 -1.2724e+2 -8.5445e+1 -2.2336e+0
 #       -Range:  0-200
 
 Zn2TiO4
        Zn2TiO4 + 4 H+ = Ti(OH)4 + 2 Zn+2
         log_k 12.3273
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Zn2TiO4
-#	Enthalpy of formation:	-1647.85 kJ/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Zn2TiO4
+#         Enthalpy of formation:        -1647.85 kJ/mol
 
 Zn3(AsO4)2
        Zn3(AsO4)2 + 4 H+ = 2 H2AsO4- + 3 Zn+2
         log_k 9.3122
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Zn3(AsO4)2
-#	Enthalpy of formation:	0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Zn3(AsO4)2
+#         Enthalpy of formation:        0 kcal/mol
 
 Zn3O(SO4)2
        Zn3O(SO4)2 + 2 H+ = H2O + 2 SO4-2 + 3 Zn+2
         log_k 19.1188
-	-delta_H -258.253 kJ/mol # Calculated enthalpy of reaction Zn3O(SO4)2
-#	Enthalpy of formation:	-2306.95 kJ/mol
+          -delta_H -258.253 kJ/mol # Calculated enthalpy of reaction Zn3O(SO4)2
+#         Enthalpy of formation:        -2306.95 kJ/mol
         -analytic -3.9661e+1 -4.386e-2 1.1301e+4 1.3709e+1 1.9193e+2
 #       -Range:  0-200
 
 Zn5(NO3)2(OH)8
        Zn5(NO3)2(OH)8 + 8 H+ = 2 NO3- + 5 Zn+2 + 8 H2O
         log_k 42.6674
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Zn5(NO3)2(OH)8
-#	Enthalpy of formation:	0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Zn5(NO3)2(OH)8
+#         Enthalpy of formation:        0 kcal/mol
 
 ZnBr2
        ZnBr2 = Zn+2 + 2 Br-
         log_k 7.5787
-	-delta_H -67.7622 kJ/mol # Calculated enthalpy of reaction ZnBr2
-#	Enthalpy of formation:	-328.63 kJ/mol
+          -delta_H -67.7622 kJ/mol # Calculated enthalpy of reaction ZnBr2
+#         Enthalpy of formation:        -328.63 kJ/mol
         -analytic 6.5789e-2 -2.1477e-2 1.984e+3 2.9302e+0 3.3691e+1
 #       -Range:  0-200
 
 ZnBr2:2H2O
        ZnBr2:2H2O = Zn+2 + 2 Br- + 2 H2O
         log_k 5.2999
-	-delta_H -30.9268 kJ/mol # Calculated enthalpy of reaction ZnBr2:2H2O
-#	Enthalpy of formation:	-937.142 kJ/mol
+          -delta_H -30.9268 kJ/mol # Calculated enthalpy of reaction ZnBr2:2H2O
+#         Enthalpy of formation:        -937.142 kJ/mol
         -analytic -4.926e+1 -2.1682e-2 2.4325e+3 2.136e+1 4.1324e+1
 #       -Range:  0-200
 
 ZnCO3:H2O
        ZnCO3:H2O + H+ = H2O + HCO3- + Zn+2
         log_k 0.1398
-	-delta_H 0 # Not possible to calculate enthalpy of reaction ZnCO3:H2O
-#	Enthalpy of formation:	0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction ZnCO3:H2O
+#         Enthalpy of formation:        0 kcal/mol
 
 ZnCl2
        ZnCl2 = Zn+2 + 2 Cl-
         log_k 7.088
-	-delta_H -72.4548 kJ/mol # Calculated enthalpy of reaction ZnCl2
-#	Enthalpy of formation:	-415.09 kJ/mol
+          -delta_H -72.4548 kJ/mol # Calculated enthalpy of reaction ZnCl2
+#         Enthalpy of formation:        -415.09 kJ/mol
         -analytic -1.6157e+1 -2.5405e-2 2.6505e+3 8.8584e+0 4.5015e+1
 #       -Range:  0-200
 
 ZnCl2(NH3)2
        ZnCl2(NH3)2 = Zn+2 + 2 Cl- + 2 NH3
         log_k -6.9956
-	-delta_H 27.2083 kJ/mol # Calculated enthalpy of reaction ZnCl2(NH3)2
-#	Enthalpy of formation:	-677.427 kJ/mol
+          -delta_H 27.2083 kJ/mol # Calculated enthalpy of reaction ZnCl2(NH3)2
+#         Enthalpy of formation:        -677.427 kJ/mol
         -analytic -5.9409e+1 -2.2698e-2 -2.9178e+2 2.4308e+1 -4.9341e+0
 #       -Range:  0-200
 
 ZnCl2(NH3)4
        ZnCl2(NH3)4 = Zn+2 + 2 Cl- + 4 NH3
         log_k -6.6955
-	-delta_H 56.2004 kJ/mol # Calculated enthalpy of reaction ZnCl2(NH3)4
-#	Enthalpy of formation:	-869.093 kJ/mol
+          -delta_H 56.2004 kJ/mol # Calculated enthalpy of reaction ZnCl2(NH3)4
+#         Enthalpy of formation:        -869.093 kJ/mol
         -analytic -9.9769e+1 -1.9793e-2 4.2916e+2 3.9412e+1 7.3223e+0
 #       -Range:  0-200
 
 ZnCl2(NH3)6
        ZnCl2(NH3)6 = Zn+2 + 2 Cl- + 6 NH3
         log_k -4.7311
-	-delta_H 77.4225 kJ/mol # Calculated enthalpy of reaction ZnCl2(NH3)6
-#	Enthalpy of formation:	-1052.99 kJ/mol
+          -delta_H 77.4225 kJ/mol # Calculated enthalpy of reaction ZnCl2(NH3)6
+#         Enthalpy of formation:        -1052.99 kJ/mol
         -analytic -1.3984e+2 -1.6896e-2 1.5559e+3 5.4524e+1 2.647e+1
 #       -Range:  0-200
 
 ZnCr2O4
        ZnCr2O4 + 8 H+ = Zn+2 + 2 Cr+3 + 4 H2O
         log_k 7.9161
-	-delta_H -221.953 kJ/mol # Calculated enthalpy of reaction ZnCr2O4
-#	Enthalpy of formation:	-370.88 kcal/mol
+          -delta_H -221.953 kJ/mol # Calculated enthalpy of reaction ZnCr2O4
+#         Enthalpy of formation:        -370.88 kcal/mol
         -analytic -1.7603e+2 -1.0217e-2 1.7414e+4 5.1966e+1 2.9577e+2
 #       -Range:  0-200
 
 ZnF2
        ZnF2 = Zn+2 + 2 F-
         log_k -0.4418
-	-delta_H -59.8746 kJ/mol # Calculated enthalpy of reaction ZnF2
-#	Enthalpy of formation:	-764.206 kJ/mol
+          -delta_H -59.8746 kJ/mol # Calculated enthalpy of reaction ZnF2
+#         Enthalpy of formation:        -764.206 kJ/mol
         -analytic -2.6085e+2 -8.4594e-2 9.024e+3 1.0318e+2 1.4089e+2
 #       -Range:  0-300
 
 ZnI2
        ZnI2 = Zn+2 + 2 I-
         log_k 7.3885
-	-delta_H -59.2332 kJ/mol # Calculated enthalpy of reaction ZnI2
-#	Enthalpy of formation:	-207.957 kJ/mol
+          -delta_H -59.2332 kJ/mol # Calculated enthalpy of reaction ZnI2
+#         Enthalpy of formation:        -207.957 kJ/mol
         -analytic -1.6472e+1 -2.5573e-2 2.0796e+3 9.9013e+0 3.532e+1
 #       -Range:  0-200
 
 ZnSO4
        ZnSO4 = SO4-2 + Zn+2
         log_k 3.5452
-	-delta_H -80.132 kJ/mol # Calculated enthalpy of reaction ZnSO4
-#	Enthalpy of formation:	-982.855 kJ/mol
+          -delta_H -80.132 kJ/mol # Calculated enthalpy of reaction ZnSO4
+#         Enthalpy of formation:        -982.855 kJ/mol
         -analytic 6.9905e+0 -1.8046e-2 2.2566e+3 -2.2819e+0 3.8318e+1
 #       -Range:  0-200
 
 ZnSO4:6H2O
        ZnSO4:6H2O = SO4-2 + Zn+2 + 6 H2O
         log_k -1.6846
-	-delta_H -0.412008 kJ/mol # Calculated enthalpy of reaction ZnSO4:6H2O
-#	Enthalpy of formation:	-2777.61 kJ/mol
+          -delta_H -0.412008 kJ/mol # Calculated enthalpy of reaction ZnSO4:6H2O
+#         Enthalpy of formation:        -2777.61 kJ/mol
         -analytic -1.4506e+2 -1.8736e-2 5.2179e+3 5.3121e+1 8.8657e+1
 #       -Range:  0-200
 
 ZnSO4:7H2O
        ZnSO4:7H2O = SO4-2 + Zn+2 + 7 H2O
         log_k -1.8683
-	-delta_H 14.0417 kJ/mol # Calculated enthalpy of reaction ZnSO4:7H2O
-#	Enthalpy of formation:	-3077.9 kJ/mol
+          -delta_H 14.0417 kJ/mol # Calculated enthalpy of reaction ZnSO4:7H2O
+#         Enthalpy of formation:        -3077.9 kJ/mol
         -analytic -1.6943e+2 -1.8833e-2 5.6484e+3 6.2326e+1 9.5975e+1
 #       -Range:  0-200
 
 ZnSO4:H2O
        ZnSO4:H2O = H2O + SO4-2 + Zn+2
         log_k -0.5383
-	-delta_H -44.2824 kJ/mol # Calculated enthalpy of reaction ZnSO4:H2O
-#	Enthalpy of formation:	-1304.54 kJ/mol
+          -delta_H -44.2824 kJ/mol # Calculated enthalpy of reaction ZnSO4:H2O
+#         Enthalpy of formation:        -1304.54 kJ/mol
         -analytic -1.7908e+1 -1.8228e-2 1.5811e+3 7.0677e+0 2.6856e+1
 #       -Range:  0-200
 
 ZnSeO3:H2O
        ZnSeO3:H2O = H2O + SeO3-2 + Zn+2
         log_k -6.7408
-	-delta_H -17.9056 kJ/mol # Calculated enthalpy of reaction ZnSeO3:H2O
-#	Enthalpy of formation:	-930.511 kJ/mol
+          -delta_H -17.9056 kJ/mol # Calculated enthalpy of reaction ZnSeO3:H2O
+#         Enthalpy of formation:        -930.511 kJ/mol
         -analytic -1.8569e+1 -1.9929e-2 6.4377e+1 7.0892e+0 1.0996e+0
 #       -Range:  0-200
 
 Zoisite
         Ca2Al3(SiO4)3OH + 13 H+ = 2 Ca+2 + 3 Al+3 + 3 SiO2 + 7 H2O
         log_k 43.3017
-	-delta_H -458.131 kJ/mol # Calculated enthalpy of reaction Zoisite
-#	Enthalpy of formation:	-1643.69 kcal/mol
+          -delta_H -458.131 kJ/mol # Calculated enthalpy of reaction Zoisite
+#         Enthalpy of formation:        -1643.69 kcal/mol
         -analytic 2.5321e+0 -3.5886e-2 1.9902e+4 -6.2443e+0 3.1055e+2
 #       -Range:  0-300
 
 Zr
        Zr + 2 H+ + O2 = Zr(OH)2+2
         log_k 177.6471
-	-delta_H -1078.71 kJ/mol # Calculated enthalpy of reaction Zr
-#	Enthalpy of formation:	0 kJ/mol
+          -delta_H -1078.71 kJ/mol # Calculated enthalpy of reaction Zr
+#         Enthalpy of formation:        0 kJ/mol
         -analytic -2.836e+1 -1.5214e-2 5.8045e+4 7.8012e+0 -3.0657e+5
 #       -Range:  0-300
 
 ZrB2
        ZrB2 + 3 H+ + 2 H2O + 0.5 O2 = B(OH)3 + BH4- + Zr+4
         log_k 103.4666
-	-delta_H 0 # Not possible to calculate enthalpy of reaction ZrB2
-#	Enthalpy of formation:	-326.628 kJ/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction ZrB2
+#         Enthalpy of formation:        -326.628 kJ/mol
 
 ZrC
        ZrC + 3 H+ + 2 O2 = H2O + HCO3- + Zr+4
         log_k 207.0906
-	-delta_H 0 # Not possible to calculate enthalpy of reaction ZrC
-#	Enthalpy of formation:	-203.008 kJ/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction ZrC
+#         Enthalpy of formation:        -203.008 kJ/mol
 
 ZrCl
        ZrCl + 3 H+ + 0.75 O2 = Cl- + Zr+4 + 1.5 H2O
         log_k 130.945
-	-delta_H 0 # Not possible to calculate enthalpy of reaction ZrCl
-#	Enthalpy of formation:	-303.211 kJ/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction ZrCl
+#         Enthalpy of formation:        -303.211 kJ/mol
 
 ZrCl2
        ZrCl2 + 2 H+ + 0.5 O2 = H2O + Zr+4 + 2 Cl-
         log_k 96.3205
-	-delta_H 0 # Not possible to calculate enthalpy of reaction ZrCl2
-#	Enthalpy of formation:	-531.021 kJ/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction ZrCl2
+#         Enthalpy of formation:        -531.021 kJ/mol
 
 ZrCl3
        ZrCl3 + H+ + 0.25 O2 = 0.5 H2O + Zr+4 + 3 Cl-
         log_k 62.4492
-	-delta_H 0 # Not possible to calculate enthalpy of reaction ZrCl3
-#	Enthalpy of formation:	-754.997 kJ/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction ZrCl3
+#         Enthalpy of formation:        -754.997 kJ/mol
 
 ZrCl4
        ZrCl4 = Zr+4 + 4 Cl-
         log_k 27.9824
-	-delta_H 0 # Not possible to calculate enthalpy of reaction ZrCl4
-#	Enthalpy of formation:	-980.762 kJ/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction ZrCl4
+#         Enthalpy of formation:        -980.762 kJ/mol
 
 ZrF4(beta)
        ZrF4 = Zr+4 + 4 F-
         log_k -27.7564
-	-delta_H 0 # Not possible to calculate enthalpy of reaction ZrF4(beta)
-#	Enthalpy of formation:	-1911.26 kJ/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction ZrF4(beta)
+#         Enthalpy of formation:        -1911.26 kJ/mol
 
 ZrH2
        ZrH2 + 4 H+ + 1.5 O2 = Zr+4 + 3 H2O
         log_k 198.3224
-	-delta_H 0 # Not possible to calculate enthalpy of reaction ZrH2
-#	Enthalpy of formation:	-168.946 kJ/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction ZrH2
+#         Enthalpy of formation:        -168.946 kJ/mol
 
 ZrN
        ZrN + 4 H+ + 0.25 O2 = 0.5 H2O + NH3 + Zr+4
         log_k 59.1271
-	-delta_H 0 # Not possible to calculate enthalpy of reaction ZrN
-#	Enthalpy of formation:	-365 kJ/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction ZrN
+#         Enthalpy of formation:        -365 kJ/mol
 
 O-phthalic_acid
        H2O_phthalate = O_phthalate-2 + 2 H+
         log_k -9.7755
-	-delta_H 0 # Not possible to calculate enthalpy of reaction O-phthalic_acid
-#	Enthalpy of formation:	-186.88 kJ/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction O-phthalic_acid
+#         Enthalpy of formation:        -186.88 kJ/mol
         -analytic 7.345e+1 1.9477e-2 -3.6511e+3 -3.1035e+1 -6.2027e+1
 #       -Range:  0-200
 Br2(l)
        Br2 + H2O = 0.5 O2 + 2 Br- + 2 H+
         log_k -6.5419
-	-delta_H 36.7648 kJ/mol # Calculated enthalpy of reaction Br2(l)
-#	Enthalpy of formation:	0 kJ/mol
+          -delta_H 36.7648 kJ/mol # Calculated enthalpy of reaction Br2(l)
+#         Enthalpy of formation:        0 kJ/mol
         -analytic -1.5875e+2 -5.8039e-2 1.5583e+3 6.6381e+1 2.4362e+1
 #       -Range:  0-300
 
 Hg(l)
        Hg + 2 H+ + 0.5 O2 = H2O + Hg+2
         log_k 14.1505
-	-delta_H -109.608 kJ/mol # Calculated enthalpy of reaction Hg(l)
-#	Enthalpy of formation:	0 kcal/mol
+          -delta_H -109.608 kJ/mol # Calculated enthalpy of reaction Hg(l)
+#         Enthalpy of formation:        0 kcal/mol
         -analytic -6.6462e+1 -1.8504e-2 7.3141e+3 2.4888e+1 1.1415e+2
 #       -Range:  0-300
 
 Ag(g)
         Ag + H+ + 0.25 O2 = 0.5 H2O + Ag+
         log_k 51.0924
-	-delta_H -319.035 kJ/mol # Calculated enthalpy of reaction Ag(g)
-#	Enthalpy of formation:	284.9 kJ/mol
+          -delta_H -319.035 kJ/mol # Calculated enthalpy of reaction Ag(g)
+#         Enthalpy of formation:        284.9 kJ/mol
         -analytic -5.8006e+0 1.7178e-3 1.6809e+4 0e+0 0e+0
 #       -Range:  0-200
 
 Al(g)
         Al + 3 H+ + 0.75 O2 = Al+3 + 1.5 H2O
         log_k 200.6258
-	-delta_H -1288.06 kJ/mol # Calculated enthalpy of reaction Al(g)
-#	Enthalpy of formation:	330 kJ/mol
+          -delta_H -1288.06 kJ/mol # Calculated enthalpy of reaction Al(g)
+#         Enthalpy of formation:        330 kJ/mol
         -analytic 9.6402e+0 -6.9301e-3 6.527e+4 -1.0461e+1 1.1084e+3
 #       -Range:  0-200
 
 Am(g)
         Am + 3 H+ + 0.75 O2 = Am+3 + 1.5 H2O
         log_k 211.7865
-	-delta_H -1320.16 kJ/mol # Calculated enthalpy of reaction Am(g)
-#	Enthalpy of formation:	283.8 kJ/mol
+          -delta_H -1320.16 kJ/mol # Calculated enthalpy of reaction Am(g)
+#         Enthalpy of formation:        283.8 kJ/mol
         -analytic -1.4236e+1 -8.756e-3 6.8166e+4 0e+0 0e+0
 #       -Range:  0-300
 
 AmF3(g)
         AmF3 = Am+3 + 3 F-
         log_k 49.8631
-	-delta_H -455.843 kJ/mol # Calculated enthalpy of reaction AmF3(g)
-#	Enthalpy of formation:	-1166.9 kJ/mol
+          -delta_H -455.843 kJ/mol # Calculated enthalpy of reaction AmF3(g)
+#         Enthalpy of formation:        -1166.9 kJ/mol
         -analytic -4.7209e+1 -3.644e-2 2.2278e+4 1.3418e+1 3.7833e+2
 #       -Range:  0-200
 
 Ar(g)
         Ar = Ar
         log_k -2.8587
-	-delta_H -12.0081 kJ/mol # Calculated enthalpy of reaction Ar(g)
-#	Enthalpy of formation:	0 kcal/mol
+          -delta_H -12.0081 kJ/mol # Calculated enthalpy of reaction Ar(g)
+#         Enthalpy of formation:        0 kcal/mol
         -analytic -7.4387e+0 7.8991e-3 0e+0 0e+0 1.983e+5
 #       -Range:  0-300
 
 B(g)
         B + 1.5 H2O + 0.75 O2 = B(OH)3
         log_k 200.843
-	-delta_H -1201.68 kJ/mol # Calculated enthalpy of reaction B(g)
-#	Enthalpy of formation:	565 kJ/mol
+          -delta_H -1201.68 kJ/mol # Calculated enthalpy of reaction B(g)
+#         Enthalpy of formation:        565 kJ/mol
         -analytic 1.0834e+2 1.0606e-2 5.815e+4 -4.272e+1 9.8743e+2
 #       -Range:  0-200
 
 BF3(g)
         BF3 + 3 H2O = B(OH)3 + 3 F- + 3 H+
         log_k -2.9664
-	-delta_H -87.0627 kJ/mol # Calculated enthalpy of reaction BF3(g)
-#	Enthalpy of formation:	-1136 kJ/mol
+          -delta_H -87.0627 kJ/mol # Calculated enthalpy of reaction BF3(g)
+#         Enthalpy of formation:        -1136 kJ/mol
         -analytic 5.2848e+1 -2.4617e-2 -1.8159e+2 -1.935e+1 -3.1018e+0
 #       -Range:  0-200
 
 Be(g)
         Be + 2 H+ + 0.5 O2 = Be+2 + H2O
         log_k 361.9343
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Be(g)
-#	Enthalpy of formation:	0 kcal/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Be(g)
+#         Enthalpy of formation:        0 kcal/mol
 
 Br2(g)
         Br2 + H2O = 0.5 O2 + 2 Br- + 2 H+
         log_k -5.9979
-	-delta_H 5.85481 kJ/mol # Calculated enthalpy of reaction Br2(g)
-#	Enthalpy of formation:	30.91 kJ/mol
+          -delta_H 5.85481 kJ/mol # Calculated enthalpy of reaction Br2(g)
+#         Enthalpy of formation:        30.91 kJ/mol
         -analytic -3.2403e+0 -1.7609e-2 -1.4941e+3 3.03e+0 -2.537e+1
 #       -Range:  0-200
 
 C(g)
         C + H2O + O2 = H+ + HCO3-
         log_k 181.7723
-	-delta_H -1108.64 kJ/mol # Calculated enthalpy of reaction C(g)
-#	Enthalpy of formation:	716.68 kJ/mol
+          -delta_H -1108.64 kJ/mol # Calculated enthalpy of reaction C(g)
+#         Enthalpy of formation:        716.68 kJ/mol
         -analytic 1.0485e+2 1.7907e-3 5.2768e+4 -4.0661e+1 8.9605e+2
 #       -Range:  0-200
 
 Ethylene(g)
         Ethylene = Ethylene
         log_k -2.3236
-	-delta_H -16.4431 kJ/mol # Calculated enthalpy of reaction Ethylene(g)
-#	Enthalpy of formation:	12.5 kcal/mol
+          -delta_H -16.4431 kJ/mol # Calculated enthalpy of reaction Ethylene(g)
+#         Enthalpy of formation:        12.5 kcal/mol
         -analytic -7.5368e+0 8.4676e-3 0e+0 0e+0 2.3971e+5
 #       -Range:  0-300
 
 CH4(g)
         CH4 = CH4
         log_k -2.8502
-	-delta_H -13.0959 kJ/mol # Calculated enthalpy of reaction CH4(g)
-#	Enthalpy of formation:	-17.88 kcal/mol
+          -delta_H -13.0959 kJ/mol # Calculated enthalpy of reaction CH4(g)
+#         Enthalpy of formation:        -17.88 kcal/mol
         -analytic -2.4027e+1 4.7146e-3 3.7227e+2 6.4264e+0 2.3362e+5
 #       -Range:  0-300
 
@@ -18160,66 +18160,66 @@ CO(g)
 #        log_k           38.6934
 #        -analytic -6.1217e+001 -3.1388e-002 1.5283e+004 2.3433e+001 2.3850e+002
 #       -Range:  0-300
-	CO = CO
-	log_k -3.0068
-	-delta_H -10.4349 kJ/mol # Calculated enthalpy of reaction CO(g)
-#	Enthalpy of formation:	-26.416 kcal/mol
-	-analytic -8.0849e+0 9.2114e-3 0e+0 0e+0 2.0813e+5
+          CO = CO
+          log_k -3.0068
+          -delta_H -10.4349 kJ/mol # Calculated enthalpy of reaction CO(g)
+#         Enthalpy of formation:        -26.416 kcal/mol
+          -analytic -8.0849e+0 9.2114e-3 0e+0 0e+0 2.0813e+5
 #       -Range:  0-300
 
 CO2(g)
         CO2 + H2O = H+ + HCO3-
         log_k -7.8136
-	-delta_H -10.5855 kJ/mol # Calculated enthalpy of reaction CO2(g)
-#	Enthalpy of formation:	-94.051 kcal/mol
+          -delta_H -10.5855 kJ/mol # Calculated enthalpy of reaction CO2(g)
+#         Enthalpy of formation:        -94.051 kcal/mol
         -analytic -8.5938e+1 -3.0431e-2 2.0702e+3 3.2427e+1 3.2328e+1
 #       -Range:  0-300
 
 Ca(g)
         Ca + 2 H+ + 0.5 O2 = Ca+2 + H2O
         log_k 165.0778
-	-delta_H -1000.65 kJ/mol # Calculated enthalpy of reaction Ca(g)
-#	Enthalpy of formation:	177.8 kJ/mol
+          -delta_H -1000.65 kJ/mol # Calculated enthalpy of reaction Ca(g)
+#         Enthalpy of formation:        177.8 kJ/mol
         -analytic -7.3029e+0 -4.8208e-3 5.1822e+4 0e+0 0e+0
 #       -Range:  0-200
 
 Cd(g)
         Cd + 2 H+ + 0.5 O2 = Cd+2 + H2O
         log_k 70.1363
-	-delta_H -467.469 kJ/mol # Calculated enthalpy of reaction Cd(g)
-#	Enthalpy of formation:	111.8 kJ/mol
+          -delta_H -467.469 kJ/mol # Calculated enthalpy of reaction Cd(g)
+#         Enthalpy of formation:        111.8 kJ/mol
         -analytic -9.8665e+0 -3.0921e-3 2.4126e+4 0e+0 0e+0
 #       -Range:  0-200
 
 Cl2(g)
         Cl2 + H2O = 0.5 O2 + 2 Cl- + 2 H+
         log_k 3.0004
-	-delta_H -54.3878 kJ/mol # Calculated enthalpy of reaction Cl2(g)
-#	Enthalpy of formation:	0 kJ/mol
+          -delta_H -54.3878 kJ/mol # Calculated enthalpy of reaction Cl2(g)
+#         Enthalpy of formation:        0 kJ/mol
         -analytic -1.9456e+1 -2.1491e-2 2.0652e+3 8.8629e+0 3.5076e+1
 #       -Range:  0-200
 
 Cs(g)
         Cs + H+ + 0.25 O2 = 0.5 H2O + Cs+
         log_k 81.2805
-	-delta_H -474.413 kJ/mol # Calculated enthalpy of reaction Cs(g)
-#	Enthalpy of formation:	76.5 kJ/mol
+          -delta_H -474.413 kJ/mol # Calculated enthalpy of reaction Cs(g)
+#         Enthalpy of formation:        76.5 kJ/mol
         -analytic 4.1676e+1 9.1952e-3 2.3401e+4 -1.6824e+1 3.9736e+2
 #       -Range:  0-200
 
 Cu(g)
         Cu + 2 H+ + 0.5 O2 = Cu+2 + H2O
         log_k 83.6618
-	-delta_H -551.483 kJ/mol # Calculated enthalpy of reaction Cu(g)
-#	Enthalpy of formation:	337.4 kJ/mol
+          -delta_H -551.483 kJ/mol # Calculated enthalpy of reaction Cu(g)
+#         Enthalpy of formation:        337.4 kJ/mol
         -analytic -1.1249e+1 -2.7585e-3 2.8541e+4 0e+0 0e+0
 #       -Range:  0-200
 
 F2(g)
         F2 + H2O = 0.5 O2 + 2 F- + 2 H+
         log_k 55.7197
-	-delta_H -390.924 kJ/mol # Calculated enthalpy of reaction F2(g)
-#	Enthalpy of formation:	0 kJ/mol
+          -delta_H -390.924 kJ/mol # Calculated enthalpy of reaction F2(g)
+#         Enthalpy of formation:        0 kJ/mol
         -analytic -3.2664e+1 -2.1035e-2 1.9974e+4 1.1174e+1 3.392e+2
 #       -Range:  0-200
 
@@ -18228,120 +18228,120 @@ H2(g)
 #        log_k           43.0016
 #        -analytic -1.1609e+001 -3.7580e-003 1.5068e+004 2.4198e+000 -7.0997e+004
 #       -Range:  0-300
-	H2 = H2
-	log_k -3.105
-	-delta_H -4.184 kJ/mol # Calculated enthalpy of reaction H2(g)
-#	Enthalpy of formation:	0 kcal/mol
-	-analytic -9.3114e+0 4.6473e-3 -4.9335e+1 1.4341e+0 1.2815e+5
-#	-Range:	0-300
+          H2 = H2
+          log_k -3.105
+          -delta_H -4.184 kJ/mol # Calculated enthalpy of reaction H2(g)
+#         Enthalpy of formation:        0 kcal/mol
+          -analytic -9.3114e+0 4.6473e-3 -4.9335e+1 1.4341e+0 1.2815e+5
+#         -Range:   0-300
 
 H2O(g)
         H2O = H2O
         log_k 1.5854
-	-delta_H -43.4383 kJ/mol # Calculated enthalpy of reaction H2O(g)
-#	Enthalpy of formation:	-57.935 kcal/mol
+          -delta_H -43.4383 kJ/mol # Calculated enthalpy of reaction H2O(g)
+#         Enthalpy of formation:        -57.935 kcal/mol
         -analytic -1.4782e+1 1.0752e-3 2.7519e+3 2.7548e+0 4.2945e+1
 #       -Range:  0-300
 
 H2S(g)
         H2S = H+ + HS-
         log_k -7.9759
-	-delta_H 4.5229 kJ/mol # Calculated enthalpy of reaction H2S(g)
-#	Enthalpy of formation:	-4.931 kcal/mol
+          -delta_H 4.5229 kJ/mol # Calculated enthalpy of reaction H2S(g)
+#         Enthalpy of formation:        -4.931 kcal/mol
         -analytic -9.7354e+1 -3.1576e-2 1.8285e+3 3.744e+1 2.856e+1
 #       -Range:  0-300
 
 HBr(g)
         HBr = Br- + H+
         log_k 8.8815
-	-delta_H -85.2134 kJ/mol # Calculated enthalpy of reaction HBr(g)
-#	Enthalpy of formation:	-36.29 kJ/mol
+          -delta_H -85.2134 kJ/mol # Calculated enthalpy of reaction HBr(g)
+#         Enthalpy of formation:        -36.29 kJ/mol
         -analytic 8.1303e+0 -6.6641e-3 3.3951e+3 -3.4973e+0 5.7651e+1
 #       -Range:  0-200
 
 HCl(g)
         HCl = Cl- + H+
         log_k 6.3055
-	-delta_H -74.7697 kJ/mol # Calculated enthalpy of reaction HCl(g)
-#	Enthalpy of formation:	-92.31 kJ/mol
+          -delta_H -74.7697 kJ/mol # Calculated enthalpy of reaction HCl(g)
+#         Enthalpy of formation:        -92.31 kJ/mol
         -analytic -2.8144e-1 -8.6776e-3 3.0668e+3 -4.5105e-1 5.2078e+1
 #       -Range:  0-200
 
 HF(g)
         HF = F- + H+
         log_k 1.1126
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Hf(g)
-#	Enthalpy of formation:	619.234 kJ/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Hf(g)
+#         Enthalpy of formation:        619.234 kJ/mol
         -analytic -8.5783e+0 -8.844e-3 2.6279e+3 1.418e+0 4.4628e+1
 #       -Range:  0-200
 
 HI(g)
         HI = H+ + I-
         log_k 9.3944
-	-delta_H -83.4024 kJ/mol # Calculated enthalpy of reaction HI(g)
-#	Enthalpy of formation:	26.5 kJ/mol
+          -delta_H -83.4024 kJ/mol # Calculated enthalpy of reaction HI(g)
+#         Enthalpy of formation:        26.5 kJ/mol
         -analytic 5.825e-3 -8.7146e-3 3.5728e+3 0e+0 0e+0
 #       -Range:  0-200
 
 He(g)
         He = He
         log_k -3.4143
-	-delta_H -0.6276 kJ/mol # Calculated enthalpy of reaction He(g)
-#	Enthalpy of formation:	0 kcal/mol
+          -delta_H -0.6276 kJ/mol # Calculated enthalpy of reaction He(g)
+#         Enthalpy of formation:        0 kcal/mol
         -analytic -1.3402e+1 4.6358e-3 1.8295e+2 2.807e+0 9.3373e+4
 #       -Range:  0-300
 
 Hf(g)
         Hf + 4 H+ + O2 = Hf+4 + 2 H2O
         log_k 290.9782
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Hf(g)
-#	Enthalpy of formation:	0 kJ/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Hf(g)
+#         Enthalpy of formation:        0 kJ/mol
 
 Hg(g)
         Hg + 2 H+ + 0.5 O2 = H2O + Hg+2
         log_k 19.729
-	-delta_H -170.988 kJ/mol # Calculated enthalpy of reaction Hg(g)
-#	Enthalpy of formation:	61.38 kJ/mol
+          -delta_H -170.988 kJ/mol # Calculated enthalpy of reaction Hg(g)
+#         Enthalpy of formation:        61.38 kJ/mol
         -analytic -1.6232e+1 -3.2863e-3 8.9831e+3 2.7505e+0 1.5255e+2
 #       -Range:  0-200
 
 I2(g)
         I2 + H2O = 0.5 O2 + 2 H+ + 2 I-
         log_k -21.4231
-	-delta_H 103.547 kJ/mol # Calculated enthalpy of reaction I2(g)
-#	Enthalpy of formation:	62.42 kJ/mol
+          -delta_H 103.547 kJ/mol # Calculated enthalpy of reaction I2(g)
+#         Enthalpy of formation:        62.42 kJ/mol
         -analytic -2.0271e+1 -2.189e-2 -6.0267e+3 1.0339e+1 -1.0233e+2
 #       -Range:  0-200
 
 K(g)
         K + H+ + 0.25 O2 = 0.5 H2O + K+
         log_k 81.5815
-	-delta_H -481.055 kJ/mol # Calculated enthalpy of reaction K(g)
-#	Enthalpy of formation:	89 kJ/mol
+          -delta_H -481.055 kJ/mol # Calculated enthalpy of reaction K(g)
+#         Enthalpy of formation:        89 kJ/mol
         -analytic 1.0278e+1 3.07e-3 2.4729e+4 -5.0763e+0 4.1994e+2
 #       -Range:  0-200
 
 Kr(g)
         Kr = Kr
         log_k -2.6051
-	-delta_H -15.2716 kJ/mol # Calculated enthalpy of reaction Kr(g)
-#	Enthalpy of formation:	0 kcal/mol
+          -delta_H -15.2716 kJ/mol # Calculated enthalpy of reaction Kr(g)
+#         Enthalpy of formation:        0 kcal/mol
         -analytic -2.1251e+1 4.8308e-3 4.2971e+2 5.3591e+0 2.2304e+5
 #       -Range:  0-300
 
 Li(g)
         Li + H+ + 0.25 O2 = 0.5 H2O + Li+
         log_k 94.9423
-	-delta_H -577.639 kJ/mol # Calculated enthalpy of reaction Li(g)
-#	Enthalpy of formation:	159.3 kJ/mol
+          -delta_H -577.639 kJ/mol # Calculated enthalpy of reaction Li(g)
+#         Enthalpy of formation:        159.3 kJ/mol
         -analytic -2.5692e+1 -1.4385e-3 3.0936e+4 6.9899e+0 5.2535e+2
 #       -Range:  0-200
 
 Mg(g)
         Mg + 2 H+ + 0.5 O2 = H2O + Mg+2
         log_k 142.2494
-	-delta_H -892.831 kJ/mol # Calculated enthalpy of reaction Mg(g)
-#	Enthalpy of formation:	147.1 kJ/mol
+          -delta_H -892.831 kJ/mol # Calculated enthalpy of reaction Mg(g)
+#         Enthalpy of formation:        147.1 kJ/mol
         -analytic -1.347e+0 -7.7402e-4 4.5992e+4 -4.2207e+0 7.8101e+2
 #       -Range:  0-200
 
@@ -18350,453 +18350,453 @@ N2(g)
 #        log_k           -119.6473
 #        -analytic 2.4168e+001 1.6489e-002 -3.6869e+004 -1.1181e+001 2.3178e+005
 #       -Range:  0-300
-	N2 = N2
-	log_k -3.1864
-	-delta_H -10.4391 kJ/mol # Calculated enthalpy of reaction N2(g)
-#	Enthalpy of formation:	0 kcal/mol
+          N2 = N2
+          log_k -3.1864
+          -delta_H -10.4391 kJ/mol # Calculated enthalpy of reaction N2(g)
+#         Enthalpy of formation:        0 kcal/mol
         -analytic -7.6452e+0 7.9606e-3 0e+0 0e+0 1.8604e+5
 #       -Range:  0-300
 NH3(g)
         NH3 = NH3
         log_k 1.7966
-	-delta_H -35.2251 kJ/mol # Calculated enthalpy of reaction NH3(g)
-#	Enthalpy of formation:	-11.021 kcal/mol
+          -delta_H -35.2251 kJ/mol # Calculated enthalpy of reaction NH3(g)
+#         Enthalpy of formation:        -11.021 kcal/mol
         -analytic -1.8758e+1 3.367e-4 2.5113e+3 4.8619e+0 3.9192e+1
 #       -Range:  0-300
 
 NO(g)
         NO + 0.5 H2O + 0.25 O2 = H+ + NO2-
         log_k 0.7554
-	-delta_H -48.8884 kJ/mol # Calculated enthalpy of reaction NO(g)
-#	Enthalpy of formation:	90.241 kJ/mol
+          -delta_H -48.8884 kJ/mol # Calculated enthalpy of reaction NO(g)
+#         Enthalpy of formation:        90.241 kJ/mol
         -analytic 8.2147e+0 -1.2708e-1 -6.0593e+3 2.0504e+1 -9.4551e+1
 #       -Range:  0-300
 
 NO2(g)
         NO2 + 0.5 H2O + 0.25 O2 = H+ + NO3-
         log_k 8.3673
-	-delta_H -94.0124 kJ/mol # Calculated enthalpy of reaction NO2(g)
-#	Enthalpy of formation:	33.154 kJ/mol
+          -delta_H -94.0124 kJ/mol # Calculated enthalpy of reaction NO2(g)
+#         Enthalpy of formation:        33.154 kJ/mol
         -analytic 9.4389e+1 -2.7511e-1 -1.6783e+4 2.1127e+1 -2.6191e+2
 #       -Range:  0-300
 
 Na(g)
         Na + H+ + 0.25 O2 = 0.5 H2O + Na+
         log_k 80.864
-	-delta_H -487.685 kJ/mol # Calculated enthalpy of reaction Na(g)
-#	Enthalpy of formation:	107.5 kJ/mol
+          -delta_H -487.685 kJ/mol # Calculated enthalpy of reaction Na(g)
+#         Enthalpy of formation:        107.5 kJ/mol
         -analytic -6.0156e+0 2.4712e-3 2.5682e+4 0e+0 0e+0
 #       -Range:  0-200
 
 Ne(g)
         Ne = Ne
         log_k -3.3462
-	-delta_H -3.64008 kJ/mol # Calculated enthalpy of reaction Ne(g)
-#	Enthalpy of formation:	0 kcal/mol
+          -delta_H -3.64008 kJ/mol # Calculated enthalpy of reaction Ne(g)
+#         Enthalpy of formation:        0 kcal/mol
         -analytic -6.5169e+0 6.3991e-3 0e+0 0e+0 1.1271e+5
 #       -Range:  0-300
 
 O2(g)
         O2 = O2
         log_k -2.8983
-	-delta_H -12.1336 kJ/mol # Calculated enthalpy of reaction O2(g)
-#	Enthalpy of formation:	0 kcal/mol
+          -delta_H -12.1336 kJ/mol # Calculated enthalpy of reaction O2(g)
+#         Enthalpy of formation:        0 kcal/mol
         -analytic -7.5001e+0 7.8981e-3 0e+0 0e+0 2.0027e+5
 #       -Range:  0-300
 
 Pb(g)
         Pb + 2 H+ + 0.5 O2 = H2O + Pb+2
         log_k 75.609
-	-delta_H -474.051 kJ/mol # Calculated enthalpy of reaction Pb(g)
-#	Enthalpy of formation:	195.2 kJ/mol
+          -delta_H -474.051 kJ/mol # Calculated enthalpy of reaction Pb(g)
+#         Enthalpy of formation:        195.2 kJ/mol
         -analytic 2.5752e+1 2.1307e-3 2.3397e+4 -1.1825e+1 3.973e+2
 #       -Range:  0-200
 
 Rb(g)
         Rb + H+ + 0.25 O2 = 0.5 H2O + Rb+
         log_k 80.4976
-	-delta_H -471.909 kJ/mol # Calculated enthalpy of reaction Rb(g)
-#	Enthalpy of formation:	80.9 kJ/mol
+          -delta_H -471.909 kJ/mol # Calculated enthalpy of reaction Rb(g)
+#         Enthalpy of formation:        80.9 kJ/mol
         -analytic 2.6839e+1 5.9775e-3 2.372e+4 -1.1189e+1 4.0279e+2
 #       -Range:  0-200
 
 Rn(g)
         Rn = Rn
         log_k -2.0451
-	-delta_H -20.92 kJ/mol # Calculated enthalpy of reaction Rn(g)
-#	Enthalpy of formation:	0 kcal/mol
+          -delta_H -20.92 kJ/mol # Calculated enthalpy of reaction Rn(g)
+#         Enthalpy of formation:        0 kcal/mol
         -analytic -3.0258e+1 4.9893e-3 1.4118e+2 8.8798e+0 3.8095e+5
 #       -Range:  0-300
 
 RuCl3(g)
         RuCl3 = Ru+3 + 3 Cl-
         log_k 41.5503
-	-delta_H 0 # Not possible to calculate enthalpy of reaction RuCl3(g)
-#	Enthalpy of formation:	16.84 kJ/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction RuCl3(g)
+#         Enthalpy of formation:        16.84 kJ/mol
 
 RuO3(g)
         RuO3 + H2O = RuO4-2 + 2 H+
         log_k 2.3859
-	-delta_H -100.369 kJ/mol # Calculated enthalpy of reaction RuO3(g)
-#	Enthalpy of formation:	-70.868 kJ/mol
+          -delta_H -100.369 kJ/mol # Calculated enthalpy of reaction RuO3(g)
+#         Enthalpy of formation:        -70.868 kJ/mol
         -analytic 1.1106e+2 1.7191e-2 6.8526e+2 -4.6922e+1 1.1598e+1
 #       -Range:  0-200
 
 S2(g)
         S2 + 2 H2O = 0.5 SO4-2 + 1.5 HS- + 2.5 H+
         log_k -7.1449
-	-delta_H -35.656 kJ/mol # Calculated enthalpy of reaction S2(g)
-#	Enthalpy of formation:	30.681 kcal/mol
+          -delta_H -35.656 kJ/mol # Calculated enthalpy of reaction S2(g)
+#         Enthalpy of formation:        30.681 kcal/mol
         -analytic -1.8815e+2 -7.7069e-2 4.8816e+3 7.5802e+1 7.6228e+1
 #       -Range:  0-300
 
 SO2(g)
-	SO2 = SO2
-	log_k 0.17
-	-delta_H 0 # Not possible to calculate enthalpy of reaction SO2(g)
-#	Enthalpy of formation:	0 kcal/mol
-	-analytic -2.0205e+1 2.8861e-3 1.4862e+3 5.2958e+0 1.2721e+5
+          SO2 = SO2
+          log_k 0.17
+          -delta_H 0 # Not possible to calculate enthalpy of reaction SO2(g)
+#         Enthalpy of formation:        0 kcal/mol
+          -analytic -2.0205e+1 2.8861e-3 1.4862e+3 5.2958e+0 1.2721e+5
 #       -Range:  0-300
 
 Si(g)
         Si + O2 = SiO2
         log_k 219.9509
-	-delta_H -1315.57 kJ/mol # Calculated enthalpy of reaction Si(g)
-#	Enthalpy of formation:	450 kJ/mol
+          -delta_H -1315.57 kJ/mol # Calculated enthalpy of reaction Si(g)
+#         Enthalpy of formation:        450 kJ/mol
         -analytic 4.1998e+2 8.0113e-2 5.4468e+4 -1.6433e+2 9.248e+2
 #       -Range:  0-200
 
 SiF4(g)
         SiF4 + 2 H2O = SiO2 + 4 F- + 4 H+
         log_k -15.1931
-	-delta_H -32.4123 kJ/mol # Calculated enthalpy of reaction SiF4(g)
-#	Enthalpy of formation:	-1615 kJ/mol
+          -delta_H -32.4123 kJ/mol # Calculated enthalpy of reaction SiF4(g)
+#         Enthalpy of formation:        -1615 kJ/mol
         -analytic 3.4941e+2 3.3668e-2 -1.278e+4 -1.341e+2 -2.1714e+2
 #       -Range:  0-200
 
 Sn(g)
         Sn + 2 H+ + 0.5 O2 = H2O + Sn+2
         log_k 94.5019
-	-delta_H -589.758 kJ/mol # Calculated enthalpy of reaction Sn(g)
-#	Enthalpy of formation:	301.2 kJ/mol
+          -delta_H -589.758 kJ/mol # Calculated enthalpy of reaction Sn(g)
+#         Enthalpy of formation:        301.2 kJ/mol
         -analytic 1.4875e+1 -5.6877e-5 2.9728e+4 -8.1131e+0 5.0482e+2
 #       -Range:  0-200
 
 Tc2O7(g)
         Tc2O7 + H2O = 2 H+ + 2 TcO4-
         log_k 21.3593
-	-delta_H -158.131 kJ/mol # Calculated enthalpy of reaction Tc2O7(g)
-#	Enthalpy of formation:	-988.569 kJ/mol
+          -delta_H -158.131 kJ/mol # Calculated enthalpy of reaction Tc2O7(g)
+#         Enthalpy of formation:        -988.569 kJ/mol
         -analytic 7.414e+1 1.5668e-2 5.636e+3 -3.086e+1 9.5682e+1
 #       -Range:  0-200
 
 Th(g)
         Th + 4 H+ + O2 = Th+4 + 2 H2O
         log_k 307.8413
-	-delta_H -1930.56 kJ/mol # Calculated enthalpy of reaction Th(g)
-#	Enthalpy of formation:	602 kJ/mol
+          -delta_H -1930.56 kJ/mol # Calculated enthalpy of reaction Th(g)
+#         Enthalpy of formation:        602 kJ/mol
         -analytic 1.8496e+1 2.7318e-3 9.8807e+4 -1.7332e+1 1.6779e+3
 #       -Range:  0-200
 
 Ti(g)
         Ti + 2 H2O + O2 = Ti(OH)4
         log_k 224.351
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Ti(g)
-#	Enthalpy of formation:	473 kJ/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Ti(g)
+#         Enthalpy of formation:        473 kJ/mol
 
 TiBr4(g)
         TiBr4 + 4 H2O = Ti(OH)4 + 4 Br- + 4 H+
         log_k 36.6695
-	-delta_H 0 # Not possible to calculate enthalpy of reaction TiBr4(g)
-#	Enthalpy of formation:	-549.339 kJ/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction TiBr4(g)
+#         Enthalpy of formation:        -549.339 kJ/mol
 
 TiCl4(g)
         TiCl4 + 4 H2O = Ti(OH)4 + 4 Cl- + 4 H+
         log_k 28.0518
-	-delta_H 0 # Not possible to calculate enthalpy of reaction TiCl4(g)
-#	Enthalpy of formation:	-763.2 kJ/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction TiCl4(g)
+#         Enthalpy of formation:        -763.2 kJ/mol
 
 TiO(g)
         TiO + 2 H2O + 0.5 O2 = Ti(OH)4
         log_k 145.5711
-	-delta_H 0 # Not possible to calculate enthalpy of reaction TiO(g)
-#	Enthalpy of formation:	17.144 kJ/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction TiO(g)
+#         Enthalpy of formation:        17.144 kJ/mol
 
 U(g)
         U + 2 H+ + 1.5 O2 = H2O + UO2+2
         log_k 298.3441
-	-delta_H -1819.64 kJ/mol # Calculated enthalpy of reaction U(g)
-#	Enthalpy of formation:	533 kJ/mol
+          -delta_H -1819.64 kJ/mol # Calculated enthalpy of reaction U(g)
+#         Enthalpy of formation:        533 kJ/mol
         -analytic 3.7536e+1 -6.3804e-3 9.2048e+4 -1.8614e+1 1.4363e+3
 #       -Range:  0-300
 
 U2Cl10(g)
         U2Cl10 + 4 H2O = 2 UO2+ + 8 H+ + 10 Cl-
         log_k 82.7621
-	-delta_H -609.798 kJ/mol # Calculated enthalpy of reaction U2Cl10(g)
-#	Enthalpy of formation:	-1967.9 kJ/mol
+          -delta_H -609.798 kJ/mol # Calculated enthalpy of reaction U2Cl10(g)
+#         Enthalpy of formation:        -1967.9 kJ/mol
         -analytic -7.5513e+2 -3.007e-1 4.5824e+4 3.1267e+2 7.1526e+2
 #       -Range:  0-300
 
 U2Cl8(g)
         U2Cl8 = 2 U+4 + 8 Cl-
         log_k 82.4059
-	-delta_H -769.437 kJ/mol # Calculated enthalpy of reaction U2Cl8(g)
-#	Enthalpy of formation:	-1749.6 kJ/mol
+          -delta_H -769.437 kJ/mol # Calculated enthalpy of reaction U2Cl8(g)
+#         Enthalpy of formation:        -1749.6 kJ/mol
         -analytic -7.4441e+2 -2.6943e-1 5.4358e+4 2.9287e+2 8.4843e+2
 #       -Range:  0-300
 
 U2F10(g)
         U2F10 + 4 H2O = 2 UO2+ + 8 H+ + 10 F-
         log_k -12.2888
-	-delta_H -239.377 kJ/mol # Calculated enthalpy of reaction U2F10(g)
-#	Enthalpy of formation:	-4021 kJ/mol
+          -delta_H -239.377 kJ/mol # Calculated enthalpy of reaction U2F10(g)
+#         Enthalpy of formation:        -4021 kJ/mol
         -analytic -9.1542e+2 -3.204e-1 3.1047e+4 3.6143e+2 4.8473e+2
 #       -Range:  0-300
 
 UBr(g)
         UBr + O2 = Br- + UO2+
         log_k 224.8412
-	-delta_H -1381.5 kJ/mol # Calculated enthalpy of reaction UBr(g)
-#	Enthalpy of formation:	247 kJ/mol
+          -delta_H -1381.5 kJ/mol # Calculated enthalpy of reaction UBr(g)
+#         Enthalpy of formation:        247 kJ/mol
         -analytic -3.1193e+2 -6.3059e-2 8.7633e+4 1.1032e+2 -1.0104e+6
 #       -Range:  0-300
 
 UBr2(g)
         UBr2 + O2 = UO2+2 + 2 Br-
         log_k 192.6278
-	-delta_H -1218.87 kJ/mol # Calculated enthalpy of reaction UBr2(g)
-#	Enthalpy of formation:	-31 kJ/mol
+          -delta_H -1218.87 kJ/mol # Calculated enthalpy of reaction UBr2(g)
+#         Enthalpy of formation:        -31 kJ/mol
         -analytic -1.2277e+2 -6.4613e-2 6.4196e+4 4.8209e+1 1.0018e+3
 #       -Range:  0-300
 
 UBr3(g)
         UBr3 = U+3 + 3 Br-
         log_k 67.8918
-	-delta_H -489.61 kJ/mol # Calculated enthalpy of reaction UBr3(g)
-#	Enthalpy of formation:	-364 kJ/mol
+          -delta_H -489.61 kJ/mol # Calculated enthalpy of reaction UBr3(g)
+#         Enthalpy of formation:        -364 kJ/mol
         -analytic -2.5784e+2 -9.7583e-2 3.0225e+4 1.024e+2 4.7171e+2
 #       -Range:  0-300
 
 UBr4(g)
         UBr4 = U+4 + 4 Br-
         log_k 54.2926
-	-delta_H -467.113 kJ/mol # Calculated enthalpy of reaction UBr4(g)
-#	Enthalpy of formation:	-610.1 kJ/mol
+          -delta_H -467.113 kJ/mol # Calculated enthalpy of reaction UBr4(g)
+#         Enthalpy of formation:        -610.1 kJ/mol
         -analytic -3.5205e+2 -1.2867e-1 3.0898e+4 1.3781e+2 4.8223e+2
 #       -Range:  0-300
 
 UBr5(g)
         UBr5 + 2 H2O = UO2+ + 4 H+ + 5 Br-
         log_k 61.4272
-	-delta_H -423.222 kJ/mol # Calculated enthalpy of reaction UBr5(g)
-#	Enthalpy of formation:	-637.745 kJ/mol
+          -delta_H -423.222 kJ/mol # Calculated enthalpy of reaction UBr5(g)
+#         Enthalpy of formation:        -637.745 kJ/mol
         -analytic -3.4693e+2 -1.4298e-1 2.8151e+4 1.4406e+2 4.3938e+2
 #       -Range:  0-300
 
 UCl(g)
         UCl + O2 = Cl- + UO2+
         log_k 221.7887
-	-delta_H -1368.27 kJ/mol # Calculated enthalpy of reaction UCl(g)
-#	Enthalpy of formation:	188.2 kJ/mol
+          -delta_H -1368.27 kJ/mol # Calculated enthalpy of reaction UCl(g)
+#         Enthalpy of formation:        188.2 kJ/mol
         -analytic -4.1941e+1 -2.7879e-2 7.08e+4 1.3954e+1 1.1048e+3
 #       -Range:  0-300
 
 UCl2(g)
         UCl2 + O2 = UO2+2 + 2 Cl-
         log_k 183.7912
-	-delta_H -1178.03 kJ/mol # Calculated enthalpy of reaction UCl2(g)
-#	Enthalpy of formation:	-163 kJ/mol
+          -delta_H -1178.03 kJ/mol # Calculated enthalpy of reaction UCl2(g)
+#         Enthalpy of formation:        -163 kJ/mol
         -analytic -1.3677e+2 -6.7829e-2 6.2413e+4 5.31e+1 9.7394e+2
 #       -Range:  0-300
 
 UCl3(g)
         UCl3 = U+3 + 3 Cl-
         log_k 58.6335
-	-delta_H -453.239 kJ/mol # Calculated enthalpy of reaction UCl3(g)
-#	Enthalpy of formation:	-537.1 kJ/mol
+          -delta_H -453.239 kJ/mol # Calculated enthalpy of reaction UCl3(g)
+#         Enthalpy of formation:        -537.1 kJ/mol
         -analytic -2.7942e+2 -1.0243e-1 2.8859e+4 1.0982e+2 4.504e+2
 #       -Range:  0-300
 
 UCl4(g)
         UCl4 = U+4 + 4 Cl-
         log_k 46.3988
-	-delta_H -441.419 kJ/mol # Calculated enthalpy of reaction UCl4(g)
-#	Enthalpy of formation:	-818.1 kJ/mol
+          -delta_H -441.419 kJ/mol # Calculated enthalpy of reaction UCl4(g)
+#         Enthalpy of formation:        -818.1 kJ/mol
         -analytic -3.7971e+2 -1.3504e-1 3.0243e+4 1.4746e+2 4.7202e+2
 #       -Range:  0-300
 
 UCl5(g)
         UCl5 + 2 H2O = UO2+ + 4 H+ + 5 Cl-
         log_k 54.5311
-	-delta_H -406.349 kJ/mol # Calculated enthalpy of reaction UCl5(g)
-#	Enthalpy of formation:	-882.5 kJ/mol
+          -delta_H -406.349 kJ/mol # Calculated enthalpy of reaction UCl5(g)
+#         Enthalpy of formation:        -882.5 kJ/mol
         -analytic -3.8234e+2 -1.5109e-1 2.817e+4 1.5654e+2 4.3968e+2
 #       -Range:  0-300
 
 UCl6(g)
         UCl6 + 2 H2O = UO2+2 + 4 H+ + 6 Cl-
         log_k 63.4791
-	-delta_H -462.301 kJ/mol # Calculated enthalpy of reaction UCl6(g)
-#	Enthalpy of formation:	-987.5 kJ/mol
+          -delta_H -462.301 kJ/mol # Calculated enthalpy of reaction UCl6(g)
+#         Enthalpy of formation:        -987.5 kJ/mol
         -analytic -4.7128e+2 -1.9133e-1 3.2528e+4 1.9503e+2 5.0771e+2
 #       -Range:  0-300
 
 UF(g)
         UF + O2 = F- + UO2+
         log_k 206.2684
-	-delta_H -1296.34 kJ/mol # Calculated enthalpy of reaction UF(g)
-#	Enthalpy of formation:	-52 kJ/mol
+          -delta_H -1296.34 kJ/mol # Calculated enthalpy of reaction UF(g)
+#         Enthalpy of formation:        -52 kJ/mol
         -analytic -6.1248e+1 -3.036e-2 6.7619e+4 2.0095e+1 1.0551e+3
 #       -Range:  0-300
 
 UF2(g)
         UF2 + O2 = UO2+2 + 2 F-
         log_k 172.3563
-	-delta_H -1147.56 kJ/mol # Calculated enthalpy of reaction UF2(g)
-#	Enthalpy of formation:	-530 kJ/mol
+          -delta_H -1147.56 kJ/mol # Calculated enthalpy of reaction UF2(g)
+#         Enthalpy of formation:        -530 kJ/mol
         -analytic -4.3462e+2 -1.0881e-1 7.6778e+4 1.5835e+2 -8.8536e+5
 #       -Range:  0-300
 
 UF3(g)
         UF3 = U+3 + 3 F-
         log_k 47.2334
-	-delta_H -440.943 kJ/mol # Calculated enthalpy of reaction UF3(g)
-#	Enthalpy of formation:	-1054.2 kJ/mol
+          -delta_H -440.943 kJ/mol # Calculated enthalpy of reaction UF3(g)
+#         Enthalpy of formation:        -1054.2 kJ/mol
         -analytic -3.3058e+2 -1.0866e-1 2.9694e+4 1.2551e+2 4.6344e+2
 #       -Range:  0-300
 
 UF4(g)
         UF4 = U+4 + 4 F-
         log_k 14.598
-	-delta_H -331.39 kJ/mol # Calculated enthalpy of reaction UF4(g)
-#	Enthalpy of formation:	-1601.2 kJ/mol
+          -delta_H -331.39 kJ/mol # Calculated enthalpy of reaction UF4(g)
+#         Enthalpy of formation:        -1601.2 kJ/mol
         -analytic -4.4692e+2 -1.4314e-1 2.6427e+4 1.6791e+2 4.125e+2
 #       -Range:  0-300
 
 UF5(g)
         UF5 + 2 H2O = UO2+ + 4 H+ + 5 F-
         log_k 6.3801
-	-delta_H -220.188 kJ/mol # Calculated enthalpy of reaction UF5(g)
-#	Enthalpy of formation:	-1910 kJ/mol
+          -delta_H -220.188 kJ/mol # Calculated enthalpy of reaction UF5(g)
+#         Enthalpy of formation:        -1910 kJ/mol
         -analytic -4.6981e+2 -1.6177e-1 2.0986e+4 1.8345e+2 3.276e+2
 #       -Range:  0-300
 
 UF6(g)
         UF6 + 2 H2O = UO2+2 + 4 H+ + 6 F-
         log_k 18.2536
-	-delta_H -310.809 kJ/mol # Calculated enthalpy of reaction UF6(g)
-#	Enthalpy of formation:	-2148.6 kJ/mol
+          -delta_H -310.809 kJ/mol # Calculated enthalpy of reaction UF6(g)
+#         Enthalpy of formation:        -2148.6 kJ/mol
         -analytic -5.7661e+2 -2.0409e-1 2.768e+4 2.2743e+2 4.3209e+2
 #       -Range:  0-300
 
 UI(g)
         UI + O2 = I- + UO2+
         log_k 230.8161
-	-delta_H -1410.9 kJ/mol # Calculated enthalpy of reaction UI(g)
-#	Enthalpy of formation:	341 kJ/mol
+          -delta_H -1410.9 kJ/mol # Calculated enthalpy of reaction UI(g)
+#         Enthalpy of formation:        341 kJ/mol
         -analytic -3.5819e+1 -2.6631e-2 7.2899e+4 1.2133e+1 1.1375e+3
 #       -Range:  0-300
 
 UI2(g)
         UI2 + O2 = UO2+2 + 2 I-
         log_k 194.5395
-	-delta_H -1220.67 kJ/mol # Calculated enthalpy of reaction UI2(g)
-#	Enthalpy of formation:	100 kJ/mol
+          -delta_H -1220.67 kJ/mol # Calculated enthalpy of reaction UI2(g)
+#         Enthalpy of formation:        100 kJ/mol
         -analytic -3.3543e+2 -9.5116e-2 7.6218e+4 1.2543e+2 -6.8683e+5
 #       -Range:  0-300
 
 UI3(g)
         UI3 = U+3 + 3 I-
         log_k 75.6033
-	-delta_H -519.807 kJ/mol # Calculated enthalpy of reaction UI3(g)
-#	Enthalpy of formation:	-140 kJ/mol
+          -delta_H -519.807 kJ/mol # Calculated enthalpy of reaction UI3(g)
+#         Enthalpy of formation:        -140 kJ/mol
         -analytic -2.6095e+2 -9.8782e-2 3.1972e+4 1.0456e+2 4.9897e+2
 #       -Range:  0-300
 
 UI4(g)
         UI4 = U+4 + 4 I-
         log_k 64.3272
-	-delta_H -510.01 kJ/mol # Calculated enthalpy of reaction UI4(g)
-#	Enthalpy of formation:	-308.8 kJ/mol
+          -delta_H -510.01 kJ/mol # Calculated enthalpy of reaction UI4(g)
+#         Enthalpy of formation:        -308.8 kJ/mol
         -analytic -3.5645e+2 -1.3022e-1 3.3347e+4 1.4051e+2 5.2046e+2
 #       -Range:  0-300
 
 UO(g)
         UO + 2 H+ + O2 = H2O + UO2+2
         log_k 211.6585
-	-delta_H -1323.2 kJ/mol # Calculated enthalpy of reaction UO(g)
-#	Enthalpy of formation:	30.5 kJ/mol
+          -delta_H -1323.2 kJ/mol # Calculated enthalpy of reaction UO(g)
+#         Enthalpy of formation:        30.5 kJ/mol
         -analytic -1.8007e+2 -3.1985e-2 7.8469e+4 5.8892e+1 -6.8071e+5
 #       -Range:  0-300
 
 UO2(g)
         UO2 + 2 H+ + 0.5 O2 = H2O + UO2+2
         log_k 125.6027
-	-delta_H -820.972 kJ/mol # Calculated enthalpy of reaction UO2(g)
-#	Enthalpy of formation:	-477.8 kJ/mol
+          -delta_H -820.972 kJ/mol # Calculated enthalpy of reaction UO2(g)
+#         Enthalpy of formation:        -477.8 kJ/mol
         -analytic -5.2789e+0 -3.5754e-3 4.2074e+4 -3.7117e+0 6.5653e+2
 #       -Range:  0-300
 
 UO2Cl2(g)
         UO2Cl2 = UO2+2 + 2 Cl-
         log_k 47.963
-	-delta_H -381.559 kJ/mol # Calculated enthalpy of reaction UO2Cl2(g)
-#	Enthalpy of formation:	-971.6 kJ/mol
+          -delta_H -381.559 kJ/mol # Calculated enthalpy of reaction UO2Cl2(g)
+#         Enthalpy of formation:        -971.6 kJ/mol
         -analytic -1.8035e+2 -6.5574e-2 2.3064e+4 6.8894e+1 3.5994e+2
 #       -Range:  0-300
 
 UO2F2(g)
         UO2F2 = UO2+2 + 2 F-
         log_k 34.6675
-	-delta_H -337.195 kJ/mol # Calculated enthalpy of reaction UO2F2(g)
-#	Enthalpy of formation:	-1352.5 kJ/mol
+          -delta_H -337.195 kJ/mol # Calculated enthalpy of reaction UO2F2(g)
+#         Enthalpy of formation:        -1352.5 kJ/mol
         -analytic -2.1498e+2 -6.9882e-2 2.1774e+4 7.978e+1 3.3983e+2
 #       -Range:  0-300
 
 UO3(g)
         UO3 + 2 H+ = H2O + UO2+2
         log_k 70.948
-	-delta_H -505.638 kJ/mol # Calculated enthalpy of reaction UO3(g)
-#	Enthalpy of formation:	-799.2 kJ/mol
+          -delta_H -505.638 kJ/mol # Calculated enthalpy of reaction UO3(g)
+#         Enthalpy of formation:        -799.2 kJ/mol
         -analytic -3.282e+1 -2.6807e-3 2.6914e+4 5.7767e+0 4.1997e+2
 #       -Range:  0-300
 
 UOF4(g)
         UOF4 + H2O = UO2+2 + 2 H+ + 4 F-
         log_k 24.2848
-	-delta_H -312.552 kJ/mol # Calculated enthalpy of reaction UOF4(g)
-#	Enthalpy of formation:	-1762 kJ/mol
+          -delta_H -312.552 kJ/mol # Calculated enthalpy of reaction UOF4(g)
+#         Enthalpy of formation:        -1762 kJ/mol
         -analytic -3.9592e+2 -1.3699e-1 2.4127e+4 1.5359e+2 3.766e+2
 #       -Range:  0-300
 
 Xe(g)
         Xe = Xe
         log_k -2.364
-	-delta_H -18.8698 kJ/mol # Calculated enthalpy of reaction Xe(g)
-#	Enthalpy of formation:	0 kcal/mol
+          -delta_H -18.8698 kJ/mol # Calculated enthalpy of reaction Xe(g)
+#         Enthalpy of formation:        0 kcal/mol
         -analytic -2.0636e+1 5.1389e-3 2.049e+2 5.1913e+0 2.8556e+5
 #       -Range:  0-300
 
 Zn(g)
         Zn + 2 H+ + 0.5 O2 = H2O + Zn+2
         log_k 85.414
-	-delta_H -563.557 kJ/mol # Calculated enthalpy of reaction Zn(g)
-#	Enthalpy of formation:	130.4 kJ/mol
+          -delta_H -563.557 kJ/mol # Calculated enthalpy of reaction Zn(g)
+#         Enthalpy of formation:        130.4 kJ/mol
         -analytic -1.0898e+1 -3.9871e-3 2.9068e+4 0e+0 0e+0
 #       -Range:  0-200
 
 Zr(g)
         Zr + 4 H+ + O2 = Zr+4 + 2 H2O
         log_k 277.1324
-	-delta_H 0 # Not possible to calculate enthalpy of reaction Zr(g)
-#	Enthalpy of formation:	608.948 kJ/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction Zr(g)
+#         Enthalpy of formation:        608.948 kJ/mol
 
 ZrF4(g)
         ZrF4 = Zr+4 + 4 F-
         log_k 142.9515
-	-delta_H 0 # Not possible to calculate enthalpy of reaction ZrF4(g)
-#	Enthalpy of formation:	-858.24 kJ/mol
+          -delta_H 0 # Not possible to calculate enthalpy of reaction ZrF4(g)
+#         Enthalpy of formation:        -858.24 kJ/mol
 
 EXCHANGE_MASTER_SPECIES
         X X-
diff --git a/minteq.dat b/minteq.dat
index 2a356840..34ce6726 100644
--- a/minteq.dat
+++ b/minteq.dat
@@ -7,125 +7,125 @@ SOLUTION_MASTER_SPECIES
 #######################################################
 #               essential definitions
 #######################################################
-Alkalinity CO3-2 2 61.0173 61.0173
-E e- 1 0 0
-H H+ -1 1.008 1.008
-H(0) H2 0 1.008
-H(1) H+ -1 1.008
-O H2O 0 16 16
-O(-2) H2O 0 16 16
-O(0) O2 0 16 16
+Alkalinity CO3-2    2         61.0173   61.0173
+E         e-        1         0         0
+H         H+        -1        1.008     1.008
+H(0)      H2        0         1.008
+H(1)      H+        -1        1.008
+O         H2O       0         16        16
+O(-2)     H2O       0         16        16
+O(0)      O2        0         16        16
 #######################################################
-Ag Ag+ 0 107.868 107.868
-Al Al+3 0 26.9815 26.9815
-As H3AsO4 -1 74.9216 74.9216
-As(+3) H3AsO3 0 74.9216
-As(+5) H3AsO4 -1 74.9216
-B H3BO3 0 10.81 10.81
-Ba Ba+2 0 137.34 137.34
-Be Be+2 0 9.0122 9.0122
-Br Br- 0 79.904 79.904
-C CO3-2 2 61.0173 12.0111
-C(+4) CO3-2 2 61.0173
-#C(-4)          CH4		0.0     16.042
-Cyanide Cyanide- 0 26.018 26.018
-Cyanate Cyanate- 0 42.017 42.017
-#DOM            DOM-2.8		0       0               0
-#ClIG2          ClIG2		0       0               0
-Ca Ca+2 0 40.08 40.08
-Cd Cd+2 0 112.399 112.399
-Cl Cl- 0 35.453 35.453
-Cr CrO4-2 1 51.996 51.996
-Cr(2) Cr+2 0 51.996
-Cr(3) Cr(OH)2+ 1 51.996
-Cr(6) CrO4-2 1 51.996
-Cu Cu+2 0 63.546 63.546
-Cu(1) Cu+ 0 63.546
-Cu(2) Cu+2 0 63.546
-F F- 0 18.9984 18.9984
-Fe Fe+3 0 55.847 55.847
-Fe(+2) Fe+2 0 55.847
-Fe(+3) Fe+3 -2 55.847
-Hg Hg(OH)2 0 200.59 200.59
-Hg(2) Hg(OH)2 0 200.59
-Hg(1) Hg2+2 0 200.59
-Hg(0) Hg 0 200.59
-I I- 0 126.904 126.904
-K K+ 0 39.102 39.102
-Li Li+ 0 6.939 6.939
-Mg Mg+2 0 24.312 24.312
-Mn Mn+3 0 54.938 54.938
-Mn(2) Mn+2 0 54.938
-Mn(3) Mn+3 0 54.938
-Mn(6) MnO4-2 0 54.938
-Mn(7) MnO4- 0 54.938
-N NO3- 0 14.0067 14.0067
-N(-3) NH4+ 0 14.0067
-#N(0)           N2		0.0     14.0067
-N(+3) NO2- 0 14.0067
-N(+5) NO3- 0 14.0067
-Na Na+ 0 22.9898 22.9898
-Ni Ni+2 0 58.71 58.71
-P PO4-3 2 30.9738 30.9738
-Pb Pb+2 0 207.19 207.19
-Rb Rb+ 0 85.4699 85.4699
-S SO4-2 0 96.0616 32.064
-S(-2) HS- 1 32.064
-S(6) SO4-2 0 96.0616
-Sb Sb(OH)6- 0 Sb 121.75
-Sb(3) Sb(OH)3 0 Sb
-Sb(5) Sb(OH)6- 0 Sb
-Se SeO4-2 0 78.96 78.96
-Se(-2) HSe- 0 78.96
-Se(4) SeO3-2 0 78.96
-Se(6) SeO4-2 0 78.96
-Si H4SiO4 0 96.1155 28.0843
-Sr Sr+2 0 87.62 87.62
-Tl Tl(OH)3 0 204.37 204.37
-Tl(1) Tl+ 0 204.37
-Tl(3) Tl(OH)3 0 204.37
-U UO2+2 0 238.029 238.029
-U(3) U+3 0 238.029
-U(4) U+4 0 238.029
-U(5) UO2+ 0 238.029
-U(6) UO2+2 0 238.029
-V VO2+ -2 50.94 50.94
-V(2) V+2 0 50.94
-V(3) V+3 -3 50.94
-V(4) VO+2 0 50.94
-V(5) VO2+ -2 50.94
-Zn Zn+2 0 65.37 65.37
-Benzoate Benzoate- 0 121.12 121.12
-Para_acetate Para_acetate- 1 134.14 134.14
-Isophthalate Isophthalate-2 1 164.12 164.12
-Diethylamine Diethylamine 0 73 73
-Nbutylamine Nbutylamine 1 73 73
-Methylamine Methylamine 1 31.018 31.018
-Dimethylamine Dimethylamine 1 45.028 45.028
-Tributylphosphate Tributylphosphate 0 265.97 265.97
-Hexylamine Hexylamine 1 101 101
-Ethylenediamine Ethylenediamine 2 60.12 60.12
-Npropylamine Npropylamine 1 59.04 59.04
-Isopropylamine Isopropylamine 1 59.04 59.04
-Trimethylamine Trimethylamine 1 59.04 59.04
-Citrate Citrate-3 2 189.06 189.06
-Nta Nta-3 1 188.06 188.06
-Edta Edta-4 2 276 276
-Propanoate Propanoate- 1 73.032 73.032
-Butanoate Butanoate- 0 87.043 87.043
-Isobutyrate Isobutyrate- 1 87.043 87.043
-Two_methylpyridine Two_methylpyridine 1 94 94
-Three_methylpyridine Three_methylpyridine 1 94 94
-Four_methylpyridine Four_methylpyridine 1 94 94
-Formate Formate- 0 45.02 45.02
-Isovalerate Isovalerate- 1 101.13 101.13
-Valerate Valerate- 1 101.13 101.13
-Acetate Acetate- 1 59.05 59.05
-Tartrate Tartrate-2 0 148.09 148.09
-Glycine Glycine- 1 74.07 74.07
-Salicylate Salicylate-2 1 136.12 136.12
-Glutamate Glutamate-2 1 145.13 145.13
-Phthalate Phthalate-2 1 164.13 164.13
+Ag        Ag+       0         107.868   107.868
+Al        Al+3      0         26.9815   26.9815
+As        H3AsO4    -1        74.9216   74.9216
+As(+3)    H3AsO3    0         74.9216
+As(+5)    H3AsO4    -1        74.9216
+B         H3BO3     0         10.81     10.81
+Ba        Ba+2      0         137.34    137.34
+Be        Be+2      0         9.0122    9.0122
+Br        Br-       0         79.904    79.904
+C         CO3-2     2         61.0173   12.0111
+C(+4)     CO3-2     2         61.0173
+#C(-4)    CH4                 0.0       16.042
+Cyanide   Cyanide-  0         26.018    26.018
+Cyanate   Cyanate-  0         42.017    42.017
+#DOM      DOM-2.8             0         0         0
+#ClIG2    ClIG2               0         0         0
+Ca        Ca+2      0         40.08     40.08
+Cd        Cd+2      0         112.399   112.399
+Cl        Cl-       0         35.453    35.453
+Cr        CrO4-2    1         51.996    51.996
+Cr(2)     Cr+2      0         51.996
+Cr(3)     Cr(OH)2+  1         51.996
+Cr(6)     CrO4-2    1         51.996
+Cu        Cu+2      0         63.546    63.546
+Cu(1)     Cu+       0         63.546
+Cu(2)     Cu+2      0         63.546
+F         F-        0         18.9984   18.9984
+Fe        Fe+3      0         55.847    55.847
+Fe(+2)    Fe+2      0         55.847
+Fe(+3)    Fe+3      -2        55.847
+Hg        Hg(OH)2   0         200.59    200.59
+Hg(2)     Hg(OH)2   0         200.59
+Hg(1)     Hg2+2     0         200.59
+Hg(0)     Hg        0         200.59
+I         I-        0         126.904   126.904
+K         K+        0         39.102    39.102
+Li        Li+       0         6.939     6.939
+Mg        Mg+2      0         24.312    24.312
+Mn        Mn+3      0         54.938    54.938
+Mn(2)     Mn+2      0         54.938
+Mn(3)     Mn+3      0         54.938
+Mn(6)     MnO4-2    0         54.938
+Mn(7)     MnO4-     0         54.938
+N         NO3-      0         14.0067   14.0067
+N(-3)     NH4+      0         14.0067
+#N(0)     N2        0.0       14.0067
+N(+3)     NO2-      0         14.0067
+N(+5)     NO3-      0         14.0067
+Na        Na+       0         22.9898   22.9898
+Ni        Ni+2      0         58.71     58.71
+P         PO4-3     2         30.9738   30.9738
+Pb        Pb+2      0         207.19    207.19
+Rb        Rb+       0         85.4699   85.4699
+S         SO4-2     0         96.0616   32.064
+S(-2)     HS-       1         32.064
+S(6)      SO4-2     0         96.0616
+Sb        Sb(OH)6-  0         Sb        121.75
+Sb(3)     Sb(OH)3   0         Sb
+Sb(5)     Sb(OH)6-  0         Sb
+Se        SeO4-2    0         78.96     78.96
+Se(-2)    HSe-      0         78.96
+Se(4)     SeO3-2    0         78.96
+Se(6)     SeO4-2    0         78.96
+Si        H4SiO4    0         96.1155   28.0843
+Sr        Sr+2      0         87.62     87.62
+Tl        Tl(OH)3   0         204.37    204.37
+Tl(1)     Tl+       0         204.37
+Tl(3)     Tl(OH)3   0         204.37
+U         UO2+2     0         238.029   238.029
+U(3)      U+3       0         238.029
+U(4)      U+4       0         238.029
+U(5)      UO2+      0         238.029
+U(6)      UO2+2     0         238.029
+V         VO2+      -2        50.94     50.94
+V(2)      V+2       0         50.94
+V(3)      V+3       -3        50.94
+V(4)      VO+2      0         50.94
+V(5)      VO2+      -2        50.94
+Zn        Zn+2      0         65.37     65.37
+Benzoate  Benzoate- 0         121.12    121.12
+Para_acetate        Para_acetate-       1         134.14    134.14
+Isophthalate        Isophthalate-2      1         164.12    164.12
+Diethylamine        Diethylamine        0         73        73
+Nbutylamine         Nbutylamine         1         73        73
+Methylamine         Methylamine         1         31.018    31.018
+Dimethylamine       Dimethylamine       1         45.028    45.028
+Tributylphosphate   Tributylphosphate   0         265.97    265.97
+Hexylamine          Hexylamine          1         101       101
+Ethylenediamine     Ethylenediamine     2         60.12     60.12
+Npropylamine        Npropylamine        1         59.04     59.04
+Isopropylamine      Isopropylamine      1         59.04     59.04
+Trimethylamine      Trimethylamine      1         59.04     59.04
+Citrate   Citrate-3 2         189.06    189.06
+Nta       Nta-3     1         188.06    188.06
+Edta      Edta-4    2         276       276
+Propanoate          Propanoate-         1         73.032    73.032
+Butanoate Butanoate-          0         87.043    87.043
+Isobutyrate         Isobutyrate-        1         87.043    87.043
+Two_methylpyridine  Two_methylpyridine  1         94        94
+Three_methylpyridine          Three_methylpyridine          1         94        94
+Four_methylpyridine Four_methylpyridine 1         94        94
+Formate   Formate-  0         45.02     45.02
+Isovalerate         Isovalerate-        1         101.13    101.13
+Valerate  Valerate- 1         101.13    101.13
+Acetate   Acetate-  1         59.05     59.05
+Tartrate  Tartrate-2          0         148.09    148.09
+Glycine   Glycine-  1         74.07     74.07
+Salicylate          Salicylate-2        1         136.12    136.12
+Glutamate Glutamate-2         1         145.13    145.13
+Phthalate Phthalate-2         1         164.13    164.13
 SOLUTION_SPECIES
 #######################################################
 #             essential definitions
@@ -3691,12 +3691,12 @@ Greigite
         delta_h -0 kcal
 Gypsum
         CaSO4:2H2O = Ca+2 + SO4-2 + 2 H2O
-#	 	 	   # Log K gives too small a solubility < 10 mmol/L
-#			   # D. Parkhurst 7/13/09, Replacing log K with minteq version 4 log K
+#                                # Log K gives too small a solubility < 10 mmol/L
+#                                # D. Parkhurst 7/13/09, Replacing log K with minteq version 4 log K
 #        log_k   -4.848
 #        delta_h 0.261   kcal
-	log_k -4.61
-	delta_h 1 kJ
+          log_k -4.61
+          delta_h 1 kJ
 
 Halite
         NaCl = Na+ + Cl-
diff --git a/minteq.v4.dat b/minteq.v4.dat
index 3e81fd8f..cae290fa 100644
--- a/minteq.v4.dat
+++ b/minteq.v4.dat
@@ -4,453 +4,453 @@
 
 #  $Id: minteq.v4.dat 11091 2016-04-21 15:20:05Z dlpark $
 SOLUTION_MASTER_SPECIES
-Alkalinity CO3-2 2 HCO3 61.0173
-E e- 1 0 0
-O H2O 0 O 16
-O(-2) H2O 0 O
-O(0) O2 0 O
-Ag Ag+ 0 Ag 107.868
-Al Al+3 0 Al 26.9815
-As H3AsO4 -1 As 74.9216
-As(3) H3AsO3 0 As
-As(5) H3AsO4 -1 As
-B H3BO3 0 B 10.81
-Ba Ba+2 0 Ba 137.33
-Be Be+2 0 Be 9.0122
-Br Br- 0 Br 79.904
-C CO3-2 2 CO3 12.0111
-C(4) CO3-2 2 CO3 12.0111
-Cyanide Cyanide- 1 Cyanide 26.0177
-Dom_a Dom_a 0 C 12.0111
-Dom_b Dom_b 0 C 12.0111
-Dom_c Dom_c 0 C 12.0111
-Ca Ca+2 0 Ca 40.078
-Cd Cd+2 0 Cd 112.41
-Cl Cl- 0 Cl 35.453
-Co Co+3 -1 Co 58.9332
-Co(2) Co+2 0 Co
-Co(3) Co+3 -1 Co
-Cr CrO4-2 1 Cr 51.996
-Cr(2) Cr+2 0 Cr
-Cr(3) Cr(OH)2+ 0 Cr
-Cr(6) CrO4-2 1 Cr
-Cu Cu+2 0 Cu 63.546
-Cu(1) Cu+ 0 Cu
-Cu(2) Cu+2 0 Cu
-F F- 0 F 18.9984
-Fe Fe+3 -2 Fe 55.847
-Fe(2) Fe+2 0 Fe
-Fe(3) Fe+3 -2 Fe
-H H+ -1 H 1.0079
-H(0) H2 0 H
-H(1) H+ -1 H
-Hg Hg(OH)2 0 Hg 200.59
-Hg(0) Hg 0 Hg
-Hg(1) Hg2+2 0 Hg
-Hg(2) Hg(OH)2 0 Hg
-I I- 0 I 126.904
-K K+ 0 K 39.0983
-Li Li+ 0 Li 6.941
-Mg Mg+2 0 Mg 24.305
-Mn Mn+3 0 Mn 54.938
-Mn(2) Mn+2 0 Mn
-Mn(3) Mn+3 0 Mn
-Mn(6) MnO4-2 0 Mn
-Mn(7) MnO4- 0 Mn
-Mo MoO4-2 0 Mo 95.94
-N NO3- 0 N 14.0067
-N(-3) NH4+ 0 N
-N(3) NO2- 0 N
-N(5) NO3- 0 N
-Na Na+ 0 Na 22.9898
-Ni Ni+2 0 Ni 58.69
-P PO4-3 2 P 30.9738
-Pb Pb+2 0 Pb 207.2
-S SO4-2 0 SO4 32.066
-S(-2) HS- 1 S
-#S(0)		S		0.0	S
-S(6) SO4-2 0 SO4
-Sb Sb(OH)6- 0 Sb 121.75
-Sb(3) Sb(OH)3 0 Sb
-Sb(5) Sb(OH)6- 0 Sb
-Se SeO4-2 0 Se 78.96
-Se(-2) HSe- 0 Se
-Se(4) HSeO3- 0 Se
-Se(6) SeO4-2 0 Se
-Si H4SiO4 0 SiO2 28.0843
-Sn Sn(OH)6-2 0 Sn 118.71
-Sn(2) Sn(OH)2 0 Sn
-Sn(4) Sn(OH)6-2 0 Sn
-Sr Sr+2 0 Sr 87.62
-Tl Tl(OH)3 0 Tl 204.383
-Tl(1) Tl+ 0 Tl
-Tl(3) Tl(OH)3 0 Tl
-U UO2+2 0 U 238.029
-U(3) U+3 0 U
-U(4) U+4 -4 U
-U(5) UO2+ 0 U
-U(6) UO2+2 0 U
-V VO2+ -2 V 50.94
-V(2) V+2 0 V
-V(3) V+3 -3 V
-V(4) VO+2 0 V
-V(5) VO2+ -2 V
-Zn Zn+2 0 Zn 65.39
-Benzoate Benzoate- 0 121.116 121.116
-Phenylacetate Phenylacetate- 0 135.142 135.142
-Isophthalate Isophthalate-2 0 164.117 164.117
-Diethylamine Diethylamine 1 73.138 73.138
-Butylamine Butylamine 1 73.138 73.138
-Methylamine Methylamine 1 31.057 31.057
-Dimethylamine Dimethylamine 1 45.084 45.084
-Hexylamine Hexylamine 1 101.192 101.192
-Ethylenediamine Ethylenediamine 2 60.099 60.099
-Propylamine Propylamine 1 59.111 59.111
-Isopropylamine Isopropylamine 1 59.111 59.111
-Trimethylamine Trimethylamine 1 59.111 59.111
-Citrate Citrate-3 2 189.102 189.102
-Nta Nta-3 1 188.117 188.117
-Edta Edta-4 2 288.214 288.214
-Propionate Propionate- 1 73.072 73.072
-Butyrate Butyrate- 1 87.098 87.098
-Isobutyrate Isobutyrate- 1 87.098 87.098
-Two_picoline Two_picoline 1 93.128 93.128
-Three_picoline Three_picoline 1 93.128 93.128
-Four_picoline Four_picoline 1 93.128 93.128
-Formate Formate- 0 45.018 45.018
-Isovalerate Isovalerate- 1 101.125 101.125
-Valerate Valerate- 1 101.125 101.125
-Acetate Acetate- 1 59.045 59.045
-Tartarate Tartarate-2 0 148.072 148.072
-Glycine Glycine- 1 74.059 74.059
-Salicylate Salicylate-2 1 136.107 136.107
-Glutamate Glutamate-2 1 145.115 145.115
-Phthalate Phthalate-2 1 164.117 164.117
+Alkalinity CO3-2    2         HCO3      61.0173
+E         e-        1         0         0
+O         H2O       0         O         16
+O(-2)     H2O       0         O
+O(0)      O2        0         O
+Ag        Ag+       0         Ag        107.868
+Al        Al+3      0         Al        26.9815
+As        H3AsO4    -1        As        74.9216
+As(3)     H3AsO3    0         As
+As(5)     H3AsO4    -1        As
+B         H3BO3     0         B         10.81
+Ba        Ba+2      0         Ba        137.33
+Be        Be+2      0         Be        9.0122
+Br        Br-       0         Br        79.904
+C         CO3-2     2         CO3       12.0111
+C(4)      CO3-2     2         CO3       12.0111
+Cyanide   Cyanide-  1         Cyanide   26.0177
+Dom_a     Dom_a     0         C         12.0111
+Dom_b     Dom_b     0         C         12.0111
+Dom_c     Dom_c     0         C         12.0111
+Ca        Ca+2      0         Ca        40.078
+Cd        Cd+2      0         Cd        112.41
+Cl        Cl-       0         Cl        35.453
+Co        Co+3      -1        Co        58.9332
+Co(2)     Co+2      0         Co
+Co(3)     Co+3      -1        Co
+Cr        CrO4-2    1         Cr        51.996
+Cr(2)     Cr+2      0         Cr
+Cr(3)     Cr(OH)2+  0         Cr
+Cr(6)     CrO4-2    1         Cr
+Cu        Cu+2      0         Cu        63.546
+Cu(1)     Cu+       0         Cu
+Cu(2)     Cu+2      0         Cu
+F         F-        0         F         18.9984
+Fe        Fe+3      -2        Fe        55.847
+Fe(2)     Fe+2      0         Fe
+Fe(3)     Fe+3      -2        Fe
+H         H+        -1        H         1.0079
+H(0)      H2        0         H
+H(1)      H+        -1        H
+Hg        Hg(OH)2   0         Hg        200.59
+Hg(0)     Hg        0         Hg
+Hg(1)     Hg2+2     0         Hg
+Hg(2)     Hg(OH)2   0         Hg
+I         I-        0         I         126.904
+K         K+        0         K         39.0983
+Li        Li+       0         Li        6.941
+Mg        Mg+2      0         Mg        24.305
+Mn        Mn+3      0         Mn        54.938
+Mn(2)     Mn+2      0         Mn
+Mn(3)     Mn+3      0         Mn
+Mn(6)     MnO4-2    0         Mn
+Mn(7)     MnO4-     0         Mn
+Mo        MoO4-2    0         Mo        95.94
+N         NO3-      0         N         14.0067
+N(-3)     NH4+      0         N
+N(3)      NO2-      0         N
+N(5)      NO3-      0         N
+Na        Na+       0         Na        22.9898
+Ni        Ni+2      0         Ni        58.69
+P         PO4-3     2         P         30.9738
+Pb        Pb+2      0         Pb        207.2
+S         SO4-2     0         SO4       32.066
+S(-2)     HS-       1         S
+#S(0)     S         0.0       S
+S(6)      SO4-2     0         SO4
+Sb        Sb(OH)6-  0         Sb        121.75
+Sb(3)     Sb(OH)3   0         Sb
+Sb(5)     Sb(OH)6-  0         Sb
+Se        SeO4-2    0         Se        78.96
+Se(-2)    HSe-      0         Se
+Se(4)     HSeO3-    0         Se
+Se(6)     SeO4-2    0         Se
+Si        H4SiO4    0         SiO2      28.0843
+Sn        Sn(OH)6-2 0         Sn        118.71
+Sn(2)     Sn(OH)2   0         Sn
+Sn(4)     Sn(OH)6-2 0         Sn
+Sr        Sr+2      0         Sr        87.62
+Tl        Tl(OH)3   0         Tl        204.383
+Tl(1)     Tl+       0         Tl
+Tl(3)     Tl(OH)3   0         Tl
+U         UO2+2     0         U         238.029
+U(3)      U+3       0         U
+U(4)      U+4       -4        U
+U(5)      UO2+      0         U
+U(6)      UO2+2     0         U
+V         VO2+      -2        V         50.94
+V(2)      V+2       0         V
+V(3)      V+3       -3        V
+V(4)      VO+2      0         V
+V(5)      VO2+      -2        V
+Zn        Zn+2      0         Zn        65.39
+Benzoate  Benzoate- 0         121.116   121.116
+Phenylacetate       Phenylacetate-      0         135.142   135.142
+Isophthalate        Isophthalate-2      0         164.117   164.117
+Diethylamine        Diethylamine        1         73.138    73.138
+Butylamine          Butylamine          1         73.138    73.138
+Methylamine         Methylamine         1         31.057    31.057
+Dimethylamine       Dimethylamine       1         45.084    45.084
+Hexylamine          Hexylamine          1         101.192   101.192
+Ethylenediamine     Ethylenediamine     2         60.099    60.099
+Propylamine         Propylamine         1         59.111    59.111
+Isopropylamine      Isopropylamine      1         59.111    59.111
+Trimethylamine      Trimethylamine      1         59.111    59.111
+Citrate   Citrate-3 2         189.102   189.102
+Nta       Nta-3     1         188.117   188.117
+Edta      Edta-4    2         288.214   288.214
+Propionate          Propionate-         1         73.072    73.072
+Butyrate  Butyrate- 1         87.098    87.098
+Isobutyrate         Isobutyrate-        1         87.098    87.098
+Two_picoline        Two_picoline        1         93.128    93.128
+Three_picoline      Three_picoline      1         93.128    93.128
+Four_picoline       Four_picoline       1         93.128    93.128
+Formate   Formate-  0         45.018    45.018
+Isovalerate         Isovalerate-        1         101.125   101.125
+Valerate  Valerate- 1         101.125   101.125
+Acetate   Acetate-  1         59.045    59.045
+Tartarate Tartarate-2         0         148.072   148.072
+Glycine   Glycine-  1         74.059    74.059
+Salicylate          Salicylate-2        1         136.107   136.107
+Glutamate Glutamate-2         1         145.115   145.115
+Phthalate Phthalate-2         1         164.117   164.117
 SOLUTION_SPECIES
 e- = e-
-	log_k 0
+          log_k 0
 H2O = H2O
-	log_k 0
+          log_k 0
 Ag+ = Ag+
-	log_k 0
+          log_k 0
 Al+3 = Al+3
-	log_k 0
+          log_k 0
 H3AsO4 = H3AsO4
-	log_k 0
+          log_k 0
 H3BO3 = H3BO3
-	log_k 0
+          log_k 0
 Ba+2 = Ba+2
-	log_k 0
+          log_k 0
 Be+2 = Be+2
-	log_k 0
+          log_k 0
 Br- = Br-
-	log_k 0
+          log_k 0
 CO3-2 = CO3-2
-	log_k 0
+          log_k 0
 Cyanide- = Cyanide-
-	log_k 0
+          log_k 0
 Dom_a = Dom_a
-	log_k 0
+          log_k 0
 Dom_b = Dom_b
-	log_k 0
+          log_k 0
 Dom_c = Dom_c
-	log_k 0
+          log_k 0
 Ca+2 = Ca+2
-	log_k 0
+          log_k 0
 Cd+2 = Cd+2
-	log_k 0
+          log_k 0
 Cl- = Cl-
-	log_k 0
+          log_k 0
 Co+3 = Co+3
-	log_k 0
+          log_k 0
 CrO4-2 = CrO4-2
-	log_k 0
+          log_k 0
 Cu+2 = Cu+2
-	log_k 0
+          log_k 0
 F- = F-
-	log_k 0
+          log_k 0
 Fe+3 = Fe+3
-	log_k 0
+          log_k 0
 H+ = H+
-	log_k 0
+          log_k 0
 Hg(OH)2 = Hg(OH)2
-	log_k 0
+          log_k 0
 I- = I-
-	log_k 0
+          log_k 0
 K+ = K+
-	log_k 0
+          log_k 0
 Li+ = Li+
-	log_k 0
+          log_k 0
 Mg+2 = Mg+2
-	log_k 0
+          log_k 0
 Mn+3 = Mn+3
-	log_k 0
+          log_k 0
 MoO4-2 = MoO4-2
-	log_k 0
+          log_k 0
 NO3- = NO3-
-	log_k 0
+          log_k 0
 Na+ = Na+
-	log_k 0
+          log_k 0
 Ni+2 = Ni+2
-	log_k 0
+          log_k 0
 PO4-3 = PO4-3
-	log_k 0
+          log_k 0
 Pb+2 = Pb+2
-	log_k 0
+          log_k 0
 SO4-2 = SO4-2
-	log_k 0
+          log_k 0
 Sb(OH)6- = Sb(OH)6-
-	log_k 0
+          log_k 0
 SeO4-2 = SeO4-2
-	log_k 0
+          log_k 0
 H4SiO4 = H4SiO4
-	log_k 0
+          log_k 0
 Sn(OH)6-2 = Sn(OH)6-2
-	log_k 0
+          log_k 0
 Sr+2 = Sr+2
-	log_k 0
+          log_k 0
 Tl(OH)3 = Tl(OH)3
-	log_k 0
+          log_k 0
 UO2+2 = UO2+2
-	log_k 0
+          log_k 0
 VO2+ = VO2+
-	log_k 0
+          log_k 0
 Benzoate- = Benzoate-
-	log_k 0
+          log_k 0
 Phenylacetate- = Phenylacetate-
-	log_k 0
+          log_k 0
 Isophthalate-2 = Isophthalate-2
-	log_k 0
+          log_k 0
 Zn+2 = Zn+2
-	log_k 0
+          log_k 0
 Diethylamine = Diethylamine
-	log_k 0
+          log_k 0
 Butylamine = Butylamine
-	log_k 0
+          log_k 0
 Methylamine = Methylamine
-	log_k 0
+          log_k 0
 Dimethylamine = Dimethylamine
-	log_k 0
+          log_k 0
 Hexylamine = Hexylamine
-	log_k 0
+          log_k 0
 Ethylenediamine = Ethylenediamine
-	log_k 0
+          log_k 0
 Propylamine = Propylamine
-	log_k 0
+          log_k 0
 Isopropylamine = Isopropylamine
-	log_k 0
+          log_k 0
 Trimethylamine = Trimethylamine
-	log_k 0
+          log_k 0
 Citrate-3 = Citrate-3
-	log_k 0
+          log_k 0
 Nta-3 = Nta-3
-	log_k 0
+          log_k 0
 Edta-4 = Edta-4
-	log_k 0
+          log_k 0
 Propionate- = Propionate-
-	log_k 0
+          log_k 0
 Butyrate- = Butyrate-
-	log_k 0
+          log_k 0
 Isobutyrate- = Isobutyrate-
-	log_k 0
+          log_k 0
 Two_picoline = Two_picoline
-	log_k 0
+          log_k 0
 Three_picoline = Three_picoline
-	log_k 0
+          log_k 0
 Four_picoline = Four_picoline
-	log_k 0
+          log_k 0
 Formate- = Formate-
-	log_k 0
+          log_k 0
 Isovalerate- = Isovalerate-
-	log_k 0
+          log_k 0
 Valerate- = Valerate-
-	log_k 0
+          log_k 0
 Acetate- = Acetate-
-	log_k 0
+          log_k 0
 Tartarate-2 = Tartarate-2
-	log_k 0
+          log_k 0
 Glycine- = Glycine-
-	log_k 0
+          log_k 0
 Salicylate-2 = Salicylate-2
-	log_k 0
+          log_k 0
 Glutamate-2 = Glutamate-2
-	log_k 0
+          log_k 0
 Phthalate-2 = Phthalate-2
-	log_k 0
+          log_k 0
 SOLUTION_SPECIES
 Fe+3 + e- = Fe+2
-	log_k 13.032
-	delta_h -42.7 kJ
-	-gamma 0 0
-		#                  Id:	2802810
-		#        log K source:	Bard85
-		#      Delta H source:	Bard85
-		#T and ionic strength:	
+          log_k 13.032
+          delta_h -42.7 kJ
+          -gamma 0 0
+                    #                  Id:        2802810
+                    #        log K source:        Bard85
+                    #      Delta H source:        Bard85
+                    #T and ionic strength:        
 H3AsO4 + 2 e- + 2 H+ = H3AsO3 + H2O
-	log_k 18.898
-	delta_h -125.6 kJ
-	-gamma 0 0
-		#                  Id:	600610
-		#        log K source:	Bard85
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	
+          log_k 18.898
+          delta_h -125.6 kJ
+          -gamma 0 0
+                    #                  Id:        600610
+                    #        log K source:        Bard85
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:        
 Sb(OH)6- + 2 e- + 3 H+ = Sb(OH)3 + 3 H2O
-	log_k 24.31
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	7407410
-		#        log K source:	Bard85
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	
+          log_k 24.31
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        7407410
+                    #        log K source:        Bard85
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:        
 UO2+2 + 3 e- + 4 H+ = U+3 + 2 H2O
-	log_k 0.42
-	delta_h -42 kJ
-	-gamma 0 0
-		#                  Id:	8908930
-		#        log K source:	MTQ3.11
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	
+          log_k 0.42
+          delta_h -42 kJ
+          -gamma 0 0
+                    #                  Id:        8908930
+                    #        log K source:        MTQ3.11
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:        
 UO2+2 + 2 e- + 4 H+ = U+4 + 2 H2O
-	log_k 9.216
-	delta_h -144.1 kJ
-	-gamma 0 0
-		#                  Id:	8918930
-		#        log K source:	MTQ3.11
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	
+          log_k 9.216
+          delta_h -144.1 kJ
+          -gamma 0 0
+                    #                  Id:        8918930
+                    #        log K source:        MTQ3.11
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:        
 UO2+2 + e- = UO2+
-	log_k 2.785
-	delta_h -13.8 kJ
-	-gamma 0 0
-		#                  Id:	8928930
-		#        log K source:	MTQ3.11
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	
+          log_k 2.785
+          delta_h -13.8 kJ
+          -gamma 0 0
+                    #                  Id:        8928930
+                    #        log K source:        MTQ3.11
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:        
 e- + Mn+3 = Mn+2
-	log_k 25.35
-	delta_h -107.8 kJ
-	-gamma 0 0
-		#                  Id:	4704710
-		#        log K source:	Bard85
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	
+          log_k 25.35
+          delta_h -107.8 kJ
+          -gamma 0 0
+                    #                  Id:        4704710
+                    #        log K source:        Bard85
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:        
 Co+3 + e- = Co+2
-	log_k 32.4
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	2002010
-		#        log K source:	Bard85
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	
+          log_k 32.4
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        2002010
+                    #        log K source:        Bard85
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:        
 Cu+2 + e- = Cu+
-	log_k 2.69
-	delta_h 6.9 kJ
-	-gamma 0 0
-		#                  Id:	2302310
-		#        log K source:	Bard85
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	
+          log_k 2.69
+          delta_h 6.9 kJ
+          -gamma 0 0
+                    #                  Id:        2302310
+                    #        log K source:        Bard85
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:        
 V+3 + e- = V+2
-	log_k -4.31
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	9009010
-		#        log K source:	Bard85
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	
+          log_k -4.31
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        9009010
+                    #        log K source:        Bard85
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:        
 VO+2 + e- + 2 H+ = V+3 + H2O
-	log_k 5.696
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	9019020
-		#        log K source:	Bard85
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	
+          log_k 5.696
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        9019020
+                    #        log K source:        Bard85
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:        
 VO2+ + e- + 2 H+ = VO+2 + H2O
-	log_k 16.903
-	delta_h -122.7 kJ
-	-gamma 0 0
-		#                  Id:	9029030
-		#        log K source:	Bard85
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	
+          log_k 16.903
+          delta_h -122.7 kJ
+          -gamma 0 0
+                    #                  Id:        9029030
+                    #        log K source:        Bard85
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:        
 SO4-2 + 9 H+ + 8 e- = HS- + 4 H2O
-	log_k 33.66
-	delta_h -60.14 kJ
-	-gamma 0 0
-		#                  Id:	7307320
-		#        log K source:	MTQ3.11
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	
+          log_k 33.66
+          delta_h -60.14 kJ
+          -gamma 0 0
+                    #                  Id:        7307320
+                    #        log K source:        MTQ3.11
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:        
 Sn(OH)6-2 + 2 e- + 4 H+ = Sn(OH)2 + 4 H2O
-	log_k 19.2
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	7907910
-		#        log K source:	Bard85
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	
+          log_k 19.2
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        7907910
+                    #        log K source:        Bard85
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:        
 Tl(OH)3 + 2 e- + 3 H+ = Tl+ + 3 H2O
-	log_k 45.55
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	8708710
-		#        log K source:	Bard85
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	
+          log_k 45.55
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        8708710
+                    #        log K source:        Bard85
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:        
 HSeO3- + 6 e- + 6 H+ = HSe- + 3 H2O
-	log_k 44.86
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	7607610
-		#        log K source:	Bard85
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	
+          log_k 44.86
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        7607610
+                    #        log K source:        Bard85
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:        
 SeO4-2 + 2 e- + 3 H+ = HSeO3- + H2O
-	log_k 36.308
-	delta_h -201.2 kJ
-	-gamma 0 0
-		#                  Id:	7617620
-		#        log K source:	Bard85
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	
+          log_k 36.308
+          delta_h -201.2 kJ
+          -gamma 0 0
+                    #                  Id:        7617620
+                    #        log K source:        Bard85
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:        
 0.5 Hg2+2 + e- = Hg
-	log_k 6.5667
-	delta_h -45.735 kJ
-	-gamma 0 0
-		#                  Id:	3600000
-		#        log K source:	NIST2.1.1
-		#      Delta H source:	NIST2.1.1
-		#T and ionic strength:	
+          log_k 6.5667
+          delta_h -45.735 kJ
+          -gamma 0 0
+                    #                  Id:        3600000
+                    #        log K source:        NIST2.1.1
+                    #      Delta H source:        NIST2.1.1
+                    #T and ionic strength:        
 
 2 Hg(OH)2 + 4 H+ + 2 e- = Hg2+2 + 4 H2O
-	log_k 43.185
-	delta_h -63.59 kJ
-	-gamma 0 0
-		#                  Id:	3603610
-		#        log K source:	Bard85
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	
+          log_k 43.185
+          delta_h -63.59 kJ
+          -gamma 0 0
+                    #                  Id:        3603610
+                    #        log K source:        Bard85
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:        
 Cr(OH)2+ + 2 H+ + e- = Cr+2 + 2 H2O
-	log_k 2.947
-	delta_h 6.36 kJ
-	-gamma 0 0
-		#                  Id:	2102110
-		#        log K source:	MTQ3.11
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	
+          log_k 2.947
+          delta_h 6.36 kJ
+          -gamma 0 0
+                    #                  Id:        2102110
+                    #        log K source:        MTQ3.11
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:        
 CrO4-2 + 6 H+ + 3 e- = Cr(OH)2+ + 2 H2O
-	log_k 67.376
-	delta_h -103 kJ
-	-gamma 0 0
-		#                  Id:	2112120
-		#        log K source:	MTQ3.11
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	
+          log_k 67.376
+          delta_h -103 kJ
+          -gamma 0 0
+                    #                  Id:        2112120
+                    #        log K source:        MTQ3.11
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:        
 
 2 H2O = O2 + 4 H+ + 4 e-
-#   Adjusted for equation to aqueous species	
- 	log_k -85.9951
+#   Adjusted for equation to aqueous species      
+          log_k -85.9951
         -analytic 38.0229 7.99407E-3 -2.7655e+4 -1.4506e+1 199838.45
 
 2 H+ + 2 e- = H2
@@ -468,12205 +468,12205 @@ NO3- + 10 H+ + 8 e- = NH4+ + 3 H2O
         -gamma 2.5 0
 
 Mn+2 + 4 H2O = MnO4- + 8 H+ + 5 e-
-	log_k -127.794
-	delta_h 822.67 kJ
-	-gamma 3 0
-		#                  Id:	4700020
-		#        log K source:	NIST2.1.1
-		#      Delta H source:	NIST2.1.1
-		#T and ionic strength:	
+          log_k -127.794
+          delta_h 822.67 kJ
+          -gamma 3 0
+                    #                  Id:        4700020
+                    #        log K source:        NIST2.1.1
+                    #      Delta H source:        NIST2.1.1
+                    #T and ionic strength:        
 Mn+2 + 4 H2O = MnO4-2 + 8 H+ + 4 e-
-	log_k -118.422
-	delta_h 711.07 kJ
-	-gamma 5 0
-		#                  Id:	4700021
-		#        log K source:	NIST2.1.1
-		#      Delta H source:	NIST2.1.1
-		#T and ionic strength:	
+          log_k -118.422
+          delta_h 711.07 kJ
+          -gamma 5 0
+                    #                  Id:        4700021
+                    #        log K source:        NIST2.1.1
+                    #      Delta H source:        NIST2.1.1
+                    #T and ionic strength:        
 HS- = S-2 + H+
-	log_k -17.3
-	delta_h 49.4 kJ
-	-gamma 5 0
-		#                  Id:	3307301
-		#        log K source:	LMa1987
-		#      Delta H source:	NIST2.1.1
-		#T and ionic strength:	 0.00 25.0
+          log_k -17.3
+          delta_h 49.4 kJ
+          -gamma 5 0
+                    #                  Id:        3307301
+                    #        log K source:        LMa1987
+                    #      Delta H source:        NIST2.1.1
+                    #T and ionic strength:         0.00 25.0
 HSe- = Se-2 + H+
-	log_k -15
-	delta_h 48.116 kJ
-	-gamma 0 0
-		#                  Id:	3307601
-		#        log K source:	SCD3.02 (1968 DKa)
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	 0.00 25.0
+          log_k -15
+          delta_h 48.116 kJ
+          -gamma 0 0
+                    #                  Id:        3307601
+                    #        log K source:        SCD3.02 (1968 DKa)
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:         0.00 25.0
 Tl(OH)3 + 3 H+ = Tl+3 + 3 H2O
-	log_k 3.291
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	8713300
-		#        log K source:	NIST46.3
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	 0.00 25.0
+          log_k 3.291
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        8713300
+                    #        log K source:        NIST46.3
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:         0.00 25.0
 0.5 Hg2+2 + e- = Hg
-	log_k 6.5667
-	delta_h -45.735 kJ
-	-gamma 0 0
-		#                  Id:	3600000
-		#        log K source:	NIST2.1.1
-		#      Delta H source:	NIST2.1.1
-		#T and ionic strength:	
+          log_k 6.5667
+          delta_h -45.735 kJ
+          -gamma 0 0
+                    #                  Id:        3600000
+                    #        log K source:        NIST2.1.1
+                    #      Delta H source:        NIST2.1.1
+                    #T and ionic strength:        
 Hg(OH)2 + 2 H+ = Hg+2 + 2 H2O
-	log_k 6.194
-	delta_h -39.72 kJ
-	-gamma 0 0
-		#                  Id:	3613300
-		#        log K source:	NIST46.3
-		#      Delta H source:	NIST46.3
-		#T and ionic strength:	 0.00 25.0
+          log_k 6.194
+          delta_h -39.72 kJ
+          -gamma 0 0
+                    #                  Id:        3613300
+                    #        log K source:        NIST46.3
+                    #      Delta H source:        NIST46.3
+                    #T and ionic strength:         0.00 25.0
 Cr(OH)2+ + 2 H+ = Cr+3 + 2 H2O
-	log_k 9.5688
-	delta_h -129.62 kJ
-	-gamma 0 0
-		#                  Id:	2113300
-		#        log K source:	NIST46.3
-		#      Delta H source:	NIST46.3
-		#T and ionic strength:	 0.10 20.0
+          log_k 9.5688
+          delta_h -129.62 kJ
+          -gamma 0 0
+                    #                  Id:        2113300
+                    #        log K source:        NIST46.3
+                    #      Delta H source:        NIST46.3
+                    #T and ionic strength:         0.10 20.0
 H2O = OH- + H+
-	log_k -13.997
-	delta_h 55.81 kJ
-	-gamma 3.5 0
-		#                  Id:	3300020
-		#        log K source:	NIST46.4
-		#      Delta H source:	NIST46.4
-		#T and ionic strength:	 0.00 25.0
+          log_k -13.997
+          delta_h 55.81 kJ
+          -gamma 3.5 0
+                    #                  Id:        3300020
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        NIST46.4
+                    #T and ionic strength:         0.00 25.0
 Sn(OH)2 + 2 H+ = Sn+2 + 2 H2O
-	log_k 7.094
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	7903301
-		#        log K source:	NIST46.4
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	 0.00 25.0
+          log_k 7.094
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        7903301
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:         0.00 25.0
 Sn(OH)2 + H+ = SnOH+ + H2O
-	log_k 3.697
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	7903302
-		#        log K source:	NIST46.4
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	 0.00 25.0
+          log_k 3.697
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        7903302
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:         0.00 25.0
 Sn(OH)2 + H2O = Sn(OH)3- + H+
-	log_k -9.497
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	7903303
-		#        log K source:	NIST46.4
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	 0.00 25.0
+          log_k -9.497
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        7903303
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:         0.00 25.0
 2 Sn(OH)2 + 2 H+ = Sn2(OH)2+2 + 2 H2O
-	log_k 9.394
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	7903304
-		#        log K source:	NIST46.4
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	 0.00 25.0
+          log_k 9.394
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        7903304
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:         0.00 25.0
 3 Sn(OH)2 + 2 H+ = Sn3(OH)4+2 + 2 H2O
-	log_k 14.394
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	7903305
-		#        log K source:	NIST46.4
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	 0.00 25.0
+          log_k 14.394
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        7903305
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:         0.00 25.0
 Sn(OH)2 = HSnO2- + H+
-	log_k -8.9347
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	7903306
-		#        log K source:	Bard85
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	
+          log_k -8.9347
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        7903306
+                    #        log K source:        Bard85
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:        
 Sn(OH)6-2 + 6 H+ = Sn+4 + 6 H2O
-	log_k 21.2194
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	7913301
-		#        log K source:	Bard85
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	
+          log_k 21.2194
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        7913301
+                    #        log K source:        Bard85
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:        
 Sn(OH)6-2 = SnO3-2 + 3 H2O
-	log_k -2.2099
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	7913302
-		#        log K source:	Bard85
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	
+          log_k -2.2099
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        7913302
+                    #        log K source:        Bard85
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:        
 Pb+2 + H2O = PbOH+ + H+
-	log_k -7.597
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	6003300
-		#        log K source:	NIST46.3
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	 0.00 25.0
+          log_k -7.597
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        6003300
+                    #        log K source:        NIST46.3
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:         0.00 25.0
 Pb+2 + 2 H2O = Pb(OH)2 + 2 H+
-	log_k -17.094
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	6003301
-		#        log K source:	NIST46.3
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	 0.00 25.0
+          log_k -17.094
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        6003301
+                    #        log K source:        NIST46.3
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:         0.00 25.0
 Pb+2 + 3 H2O = Pb(OH)3- + 3 H+
-	log_k -28.091
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	6003302
-		#        log K source:	NIST46.3
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	 0.00 25.0
+          log_k -28.091
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        6003302
+                    #        log K source:        NIST46.3
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:         0.00 25.0
 2 Pb+2 + H2O = Pb2OH+3 + H+
-	log_k -6.397
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	6003303
-		#        log K source:	NIST46.3
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	 0.00 25.0
+          log_k -6.397
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        6003303
+                    #        log K source:        NIST46.3
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:         0.00 25.0
 3 Pb+2 + 4 H2O = Pb3(OH)4+2 + 4 H+
-	log_k -23.888
-	delta_h 115.24 kJ
-	-gamma 0 0
-		#                  Id:	6003304
-		#        log K source:	NIST46.3
-		#      Delta H source:	NIST46.3
-		#T and ionic strength:	 0.00 25.0
+          log_k -23.888
+          delta_h 115.24 kJ
+          -gamma 0 0
+                    #                  Id:        6003304
+                    #        log K source:        NIST46.3
+                    #      Delta H source:        NIST46.3
+                    #T and ionic strength:         0.00 25.0
 Pb+2 + 4 H2O = Pb(OH)4-2 + 4 H+
-	log_k -39.699
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	6003305
-		#        log K source:	MTQ3.11
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	
+          log_k -39.699
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        6003305
+                    #        log K source:        MTQ3.11
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:        
 4 Pb+2 + 4 H2O = Pb4(OH)4+4 + 4 H+
-	log_k -19.988
-	delta_h 88.24 kJ
-	-gamma 0 0
-		#                  Id:	6003306
-		#        log K source:	NIST46.4
-		#      Delta H source:	NIST46.4
-		#T and ionic strength:	 0.00 25.0
+          log_k -19.988
+          delta_h 88.24 kJ
+          -gamma 0 0
+                    #                  Id:        6003306
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        NIST46.4
+                    #T and ionic strength:         0.00 25.0
 H3BO3 + F- = BF(OH)3-
-	log_k -0.399
-	delta_h 7.7404 kJ
-	-gamma 2.5 0
-		#                  Id:	902700
-		#        log K source:	MTQ3.11
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	
+          log_k -0.399
+          delta_h 7.7404 kJ
+          -gamma 2.5 0
+                    #                  Id:        902700
+                    #        log K source:        MTQ3.11
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:        
 H3BO3 + 2 F- + H+ = BF2(OH)2- + H2O
-	log_k 7.63
-	delta_h 6.8408 kJ
-	-gamma 2.5 0
-		#                  Id:	902701
-		#        log K source:	MTQ3.11
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	
+          log_k 7.63
+          delta_h 6.8408 kJ
+          -gamma 2.5 0
+                    #                  Id:        902701
+                    #        log K source:        MTQ3.11
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:        
 H3BO3 + 3 F- + 2 H+ = BF3OH- + 2 H2O
-	log_k 13.22
-	delta_h -20.4897 kJ
-	-gamma 2.5 0
-		#                  Id:	902702
-		#        log K source:	NIST2.1.1
-		#      Delta H source:	NIST2.1.1
-		#T and ionic strength:	
+          log_k 13.22
+          delta_h -20.4897 kJ
+          -gamma 2.5 0
+                    #                  Id:        902702
+                    #        log K source:        NIST2.1.1
+                    #      Delta H source:        NIST2.1.1
+                    #T and ionic strength:        
 Al+3 + H2O = AlOH+2 + H+
-	log_k -4.997
-	delta_h 47.81 kJ
-	-gamma 5.4 0
-		#                  Id:	303300
-		#        log K source:	NIST46.3
-		#      Delta H source:	NIST46.3
-		#T and ionic strength:	 0.00 25.0
+          log_k -4.997
+          delta_h 47.81 kJ
+          -gamma 5.4 0
+                    #                  Id:        303300
+                    #        log K source:        NIST46.3
+                    #      Delta H source:        NIST46.3
+                    #T and ionic strength:         0.00 25.0
 Al+3 + 2 H2O = Al(OH)2+ + 2 H+
-	log_k -10.094
-	delta_h 0 kJ
-	-gamma 5.4 0
-		#                  Id:	303301
-		#        log K source:	NIST46.3
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	 0.00 25.0
+          log_k -10.094
+          delta_h 0 kJ
+          -gamma 5.4 0
+                    #                  Id:        303301
+                    #        log K source:        NIST46.3
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:         0.00 25.0
 Al+3 + 3 H2O = Al(OH)3 + 3 H+
-	log_k -16.791
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	303303
-		#        log K source:	NIST46.3
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	 0.00 25.0
+          log_k -16.791
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        303303
+                    #        log K source:        NIST46.3
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:         0.00 25.0
 Al+3 + 4 H2O = Al(OH)4- + 4 H+
-	log_k -22.688
-	delta_h 173.24 kJ
-	-gamma 4.5 0
-		#                  Id:	303302
-		#        log K source:	NIST46.3
-		#      Delta H source:	NIST46.3
-		#T and ionic strength:	 0.00 25.0
+          log_k -22.688
+          delta_h 173.24 kJ
+          -gamma 4.5 0
+                    #                  Id:        303302
+                    #        log K source:        NIST46.3
+                    #      Delta H source:        NIST46.3
+                    #T and ionic strength:         0.00 25.0
 Tl+ + H2O = TlOH + H+
-	log_k -13.207
-	delta_h 56.81 kJ
-	-gamma 0 0
-		#                  Id:	8703300
-		#        log K source:	NIST46.3
-		#      Delta H source:	NIST46.3
-		#T and ionic strength:	 0.00 25.0
+          log_k -13.207
+          delta_h 56.81 kJ
+          -gamma 0 0
+                    #                  Id:        8703300
+                    #        log K source:        NIST46.3
+                    #      Delta H source:        NIST46.3
+                    #T and ionic strength:         0.00 25.0
 Tl(OH)3 + 2 H+ = TlOH+2 + 2 H2O
-	log_k 2.694
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	8713301
-		#        log K source:	NIST46.3
-		#      Delta H source:	NIST46.3
-		#T and ionic strength:	 0.00 25.0
+          log_k 2.694
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        8713301
+                    #        log K source:        NIST46.3
+                    #      Delta H source:        NIST46.3
+                    #T and ionic strength:         0.00 25.0
 Tl(OH)3 + H+ = Tl(OH)2+ + H2O
-	log_k 1.897
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	8713302
-		#        log K source:	NIST46.3
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	 0.00 25.0
+          log_k 1.897
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        8713302
+                    #        log K source:        NIST46.3
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:         0.00 25.0
 Tl(OH)3 + H2O = Tl(OH)4- + H+
-	log_k -11.697
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	8713303
-		#        log K source:	NIST46.3
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	 0.00 25.0
+          log_k -11.697
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        8713303
+                    #        log K source:        NIST46.3
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:         0.00 25.0
 Zn+2 + H2O = ZnOH+ + H+
-	log_k -8.997
-	delta_h 55.81 kJ
-	-gamma 0 0
-		#                  Id:	9503300
-		#        log K source:	NIST46.3
-		#      Delta H source:	NIST46.3
-		#T and ionic strength:	 0.00 25.0
+          log_k -8.997
+          delta_h 55.81 kJ
+          -gamma 0 0
+                    #                  Id:        9503300
+                    #        log K source:        NIST46.3
+                    #      Delta H source:        NIST46.3
+                    #T and ionic strength:         0.00 25.0
 Zn+2 + 2 H2O = Zn(OH)2 + 2 H+
-	log_k -17.794
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	9503301
-		#        log K source:	NIST46.3
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	 0.00 25.0
+          log_k -17.794
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        9503301
+                    #        log K source:        NIST46.3
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:         0.00 25.0
 Zn+2 + 3 H2O = Zn(OH)3- + 3 H+
-	log_k -28.091
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	9503302
-		#        log K source:	NIST46.3
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	 0.00 25.0
+          log_k -28.091
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        9503302
+                    #        log K source:        NIST46.3
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:         0.00 25.0
 Zn+2 + 4 H2O = Zn(OH)4-2 + 4 H+
-	log_k -40.488
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	9503303
-		#        log K source:	NIST46.3
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	 0.00 25.0
+          log_k -40.488
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        9503303
+                    #        log K source:        NIST46.3
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:         0.00 25.0
 Cd+2 + H2O = CdOH+ + H+
-	log_k -10.097
-	delta_h 54.81 kJ
-	-gamma 0 0
-		#                  Id:	1603300
-		#        log K source:	NIST46.3
-		#      Delta H source:	NIST46.3
-		#T and ionic strength:	 0.00 25.0
+          log_k -10.097
+          delta_h 54.81 kJ
+          -gamma 0 0
+                    #                  Id:        1603300
+                    #        log K source:        NIST46.3
+                    #      Delta H source:        NIST46.3
+                    #T and ionic strength:         0.00 25.0
 Cd+2 + 2 H2O = Cd(OH)2 + 2 H+
-	log_k -20.294
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	1603301
-		#        log K source:	NIST46.3
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	 0.00 25.0
+          log_k -20.294
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        1603301
+                    #        log K source:        NIST46.3
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:         0.00 25.0
 Cd+2 + 3 H2O = Cd(OH)3- + 3 H+
-	log_k -32.505
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	1603302
-		#        log K source:	NIST46.3
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	 3.00 25.0
+          log_k -32.505
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        1603302
+                    #        log K source:        NIST46.3
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:         3.00 25.0
 Cd+2 + 4 H2O = Cd(OH)4-2 + 4 H+
-	log_k -47.288
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	1603303
-		#        log K source:	NIST46.3
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	 0.00 25.0
+          log_k -47.288
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        1603303
+                    #        log K source:        NIST46.3
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:         0.00 25.0
 2 Cd+2 + H2O = Cd2OH+3 + H+
-	log_k -9.397
-	delta_h 45.81 kJ
-	-gamma 0 0
-		#                  Id:	1603304
-		#        log K source:	NIST46.3
-		#      Delta H source:	NIST46.3
-		#T and ionic strength:	 0.00 25.0
+          log_k -9.397
+          delta_h 45.81 kJ
+          -gamma 0 0
+                    #                  Id:        1603304
+                    #        log K source:        NIST46.3
+                    #      Delta H source:        NIST46.3
+                    #T and ionic strength:         0.00 25.0
 Hg(OH)2 + H+ = HgOH+ + H2O
-	log_k 2.797
-	delta_h -18.91 kJ
-	-gamma 0 0
-		#                  Id:	3613302
-		#        log K source:	NIST46.3
-		#      Delta H source:	NIST46.3
-		#T and ionic strength:	 0.00 25.0
+          log_k 2.797
+          delta_h -18.91 kJ
+          -gamma 0 0
+                    #                  Id:        3613302
+                    #        log K source:        NIST46.3
+                    #      Delta H source:        NIST46.3
+                    #T and ionic strength:         0.00 25.0
 Hg(OH)2 + H2O = Hg(OH)3- + H+
-	log_k -14.897
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	3613303
-		#        log K source:	NIST46.3
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	 0.00 25.0
+          log_k -14.897
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        3613303
+                    #        log K source:        NIST46.3
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:         0.00 25.0
 Cu+2 + H2O = CuOH+ + H+
-	log_k -7.497
-	delta_h 35.81 kJ
-	-gamma 4 0
-		#                  Id:	2313300
-		#        log K source:	NIST46.3
-		#      Delta H source:	NIST46.3
-		#T and ionic strength:	 0.00 25.0
+          log_k -7.497
+          delta_h 35.81 kJ
+          -gamma 4 0
+                    #                  Id:        2313300
+                    #        log K source:        NIST46.3
+                    #      Delta H source:        NIST46.3
+                    #T and ionic strength:         0.00 25.0
 Cu+2 + 2 H2O = Cu(OH)2 + 2 H+
-	log_k -16.194
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	2313301
-		#        log K source:	NIST46.3
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	 0.00 25.0
+          log_k -16.194
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        2313301
+                    #        log K source:        NIST46.3
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:         0.00 25.0
 Cu+2 + 3 H2O = Cu(OH)3- + 3 H+
-	log_k -26.879
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	2313302
-		#        log K source:	NIST46.3
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	 1.00 25.0
+          log_k -26.879
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        2313302
+                    #        log K source:        NIST46.3
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:         1.00 25.0
 Cu+2 + 4 H2O = Cu(OH)4-2 + 4 H+
-	log_k -39.98
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	2313303
-		#        log K source:	NIST46.3
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	 1.00 25.0
+          log_k -39.98
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        2313303
+                    #        log K source:        NIST46.3
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:         1.00 25.0
 2 Cu+2 + 2 H2O = Cu2(OH)2+2 + 2 H+
-	log_k -10.594
-	delta_h 76.62 kJ
-	-gamma 0 0
-		#                  Id:	2313304
-		#        log K source:	NIST46.3
-		#      Delta H source:	NIST46.3
-		#T and ionic strength:	 0.00 25.0
+          log_k -10.594
+          delta_h 76.62 kJ
+          -gamma 0 0
+                    #                  Id:        2313304
+                    #        log K source:        NIST46.3
+                    #      Delta H source:        NIST46.3
+                    #T and ionic strength:         0.00 25.0
 Ag+ + H2O = AgOH + H+
-	log_k -11.997
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	203300
-		#        log K source:	NIST46.3
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	 0.00 25.0
+          log_k -11.997
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        203300
+                    #        log K source:        NIST46.3
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:         0.00 25.0
 Ag+ + 2 H2O = Ag(OH)2- + 2 H+
-	log_k -24.004
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	203301
-		#        log K source:	NIST46.3
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	 0.00 25.0
+          log_k -24.004
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        203301
+                    #        log K source:        NIST46.3
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:         0.00 25.0
 Ni+2 + H2O = NiOH+ + H+
-	log_k -9.897
-	delta_h 51.81 kJ
-	-gamma 0 0
-		#                  Id:	5403300
-		#        log K source:	NIST46.3
-		#      Delta H source:	NIST46.3
-		#T and ionic strength:	 0.00 25.0
+          log_k -9.897
+          delta_h 51.81 kJ
+          -gamma 0 0
+                    #                  Id:        5403300
+                    #        log K source:        NIST46.3
+                    #      Delta H source:        NIST46.3
+                    #T and ionic strength:         0.00 25.0
 Ni+2 + 2 H2O = Ni(OH)2 + 2 H+
-	log_k -18.994
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	5403301
-		#        log K source:	NIST46.3
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	 0.00 25.0
+          log_k -18.994
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        5403301
+                    #        log K source:        NIST46.3
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:         0.00 25.0
 Ni+2 + 3 H2O = Ni(OH)3- + 3 H+
-	log_k -29.991
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	5403302
-		#        log K source:	NIST46.3
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	 0.00 25.0
+          log_k -29.991
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        5403302
+                    #        log K source:        NIST46.3
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:         0.00 25.0
 Co+2 + H2O = CoOH+ + H+
-	log_k -9.697
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	2003300
-		#        log K source:	NIST46.4
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	 0.00 25.0
+          log_k -9.697
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        2003300
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:         0.00 25.0
 Co+2 + 2 H2O = Co(OH)2 + 2 H+
-	log_k -18.794
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	2003301
-		#        log K source:	NIST46.4
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	 0.00 25.0
+          log_k -18.794
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        2003301
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:         0.00 25.0
 Co+2 + 3 H2O = Co(OH)3- + 3 H+
-	log_k -31.491
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	2003302
-		#        log K source:	NIST46.4
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	 0.00 25.0
+          log_k -31.491
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        2003302
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:         0.00 25.0
 Co+2 + 4 H2O = Co(OH)4-2 + 4 H+
-	log_k -46.288
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	2003303
-		#        log K source:	NIST46.4
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	 0.00 25.0
+          log_k -46.288
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        2003303
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:         0.00 25.0
 2 Co+2 + H2O = Co2OH+3 + H+
-	log_k -10.997
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	2003304
-		#        log K source:	NIST46.4
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	 0.00 25.0
+          log_k -10.997
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        2003304
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:         0.00 25.0
 4 Co+2 + 4 H2O = Co4(OH)4+4 + 4 H+
-	log_k -30.488
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	2003306
-		#        log K source:	NIST46.4
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	 0.00 25.0
+          log_k -30.488
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        2003306
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:         0.00 25.0
 Co+2 + 2 H2O = CoOOH- + 3 H+
-	log_k -32.0915
-	delta_h 260.454 kJ
-	-gamma 0 0
-		#                  Id:	2003305
-		#        log K source:	NIST2.1.1
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	
+          log_k -32.0915
+          delta_h 260.454 kJ
+          -gamma 0 0
+                    #                  Id:        2003305
+                    #        log K source:        NIST2.1.1
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:        
 Co+3 + H2O = CoOH+2 + H+
-	log_k -1.291
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	2013300
-		#        log K source:	NIST46.4
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	 3.00 25.0
+          log_k -1.291
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        2013300
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:         3.00 25.0
 Fe+2 + H2O = FeOH+ + H+
-	log_k -9.397
-	delta_h 55.81 kJ
-	-gamma 5 0
-		#                  Id:	2803300
-		#        log K source:	NIST46.3
-		#      Delta H source:	NIST46.3
-		#T and ionic strength:	 0.00 25.0
+          log_k -9.397
+          delta_h 55.81 kJ
+          -gamma 5 0
+                    #                  Id:        2803300
+                    #        log K source:        NIST46.3
+                    #      Delta H source:        NIST46.3
+                    #T and ionic strength:         0.00 25.0
 Fe+2 + 2 H2O = Fe(OH)2 + 2 H+
-	log_k -20.494
-	delta_h 119.62 kJ
-	-gamma 0 0
-		#                  Id:	2803302
-		#        log K source:	NIST46.3
-		#      Delta H source:	NIST46.3
-		#T and ionic strength:	 0.00 25.0
+          log_k -20.494
+          delta_h 119.62 kJ
+          -gamma 0 0
+                    #                  Id:        2803302
+                    #        log K source:        NIST46.3
+                    #      Delta H source:        NIST46.3
+                    #T and ionic strength:         0.00 25.0
 Fe+2 + 3 H2O = Fe(OH)3- + 3 H+
-	log_k -28.991
-	delta_h 126.43 kJ
-	-gamma 5 0
-		#                  Id:	2803301
-		#        log K source:	NIST46.3
-		#      Delta H source:	NIST46.3
-		#T and ionic strength:	 0.00 25.0
+          log_k -28.991
+          delta_h 126.43 kJ
+          -gamma 5 0
+                    #                  Id:        2803301
+                    #        log K source:        NIST46.3
+                    #      Delta H source:        NIST46.3
+                    #T and ionic strength:         0.00 25.0
 Fe+3 + H2O = FeOH+2 + H+
-	log_k -2.187
-	delta_h 41.81 kJ
-	-gamma 5 0
-		#                  Id:	2813300
-		#        log K source:	NIST46.3
-		#      Delta H source:	NIST46.3
-		#T and ionic strength:	 0.00 25.0
+          log_k -2.187
+          delta_h 41.81 kJ
+          -gamma 5 0
+                    #                  Id:        2813300
+                    #        log K source:        NIST46.3
+                    #      Delta H source:        NIST46.3
+                    #T and ionic strength:         0.00 25.0
 Fe+3 + 2 H2O = Fe(OH)2+ + 2 H+
-	log_k -4.594
-	delta_h 0 kJ
-	-gamma 5.4 0
-		#                  Id:	2813301
-		#        log K source:	NIST46.3
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	 0.00 25.0
+          log_k -4.594
+          delta_h 0 kJ
+          -gamma 5.4 0
+                    #                  Id:        2813301
+                    #        log K source:        NIST46.3
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:         0.00 25.0
 Fe+3 + 3 H2O = Fe(OH)3 + 3 H+
-	log_k -12.56
-	delta_h 103.8 kJ
-	-gamma 0 0
-		#                  Id:	2813302
-		#        log K source:	Nord90
-		#      Delta H source:	Nord90
-		#T and ionic strength:	 0.00 25.0
+          log_k -12.56
+          delta_h 103.8 kJ
+          -gamma 0 0
+                    #                  Id:        2813302
+                    #        log K source:        Nord90
+                    #      Delta H source:        Nord90
+                    #T and ionic strength:         0.00 25.0
 Fe+3 + 4 H2O = Fe(OH)4- + 4 H+
-	log_k -21.588
-	delta_h 0 kJ
-	-gamma 5.4 0
-		#                  Id:	2813303
-		#        log K source:	NIST46.3
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	 0.00 25.0
+          log_k -21.588
+          delta_h 0 kJ
+          -gamma 5.4 0
+                    #                  Id:        2813303
+                    #        log K source:        NIST46.3
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:         0.00 25.0
 2 Fe+3 + 2 H2O = Fe2(OH)2+4 + 2 H+
-	log_k -2.854
-	delta_h 57.62 kJ
-	-gamma 0 0
-		#                  Id:	2813304
-		#        log K source:	NIST46.3
-		#      Delta H source:	NIST46.3
-		#T and ionic strength:	 0.00 25.0
+          log_k -2.854
+          delta_h 57.62 kJ
+          -gamma 0 0
+                    #                  Id:        2813304
+                    #        log K source:        NIST46.3
+                    #      Delta H source:        NIST46.3
+                    #T and ionic strength:         0.00 25.0
 3 Fe+3 + 4 H2O = Fe3(OH)4+5 + 4 H+
-	log_k -6.288
-	delta_h 65.24 kJ
-	-gamma 0 0
-		#                  Id:	2813305
-		#        log K source:	NIST46.3
-		#      Delta H source:	NIST46.3
-		#T and ionic strength:	 0.00 25.0
+          log_k -6.288
+          delta_h 65.24 kJ
+          -gamma 0 0
+                    #                  Id:        2813305
+                    #        log K source:        NIST46.3
+                    #      Delta H source:        NIST46.3
+                    #T and ionic strength:         0.00 25.0
 Mn+2 + H2O = MnOH+ + H+
-	log_k -10.597
-	delta_h 55.81 kJ
-	-gamma 5 0
-		#                  Id:	4703300
-		#        log K source:	NIST46.3
-		#      Delta H source:	NIST46.3
-		#T and ionic strength:	 0.00 25.0
+          log_k -10.597
+          delta_h 55.81 kJ
+          -gamma 5 0
+                    #                  Id:        4703300
+                    #        log K source:        NIST46.3
+                    #      Delta H source:        NIST46.3
+                    #T and ionic strength:         0.00 25.0
 Mn+2 + 3 H2O = Mn(OH)3- + 3 H+
-	log_k -34.8
-	delta_h 0 kJ
-	-gamma 5 0
-		#                  Id:	4703301
-		#        log K source:	MTQ3.11
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	
+          log_k -34.8
+          delta_h 0 kJ
+          -gamma 5 0
+                    #                  Id:        4703301
+                    #        log K source:        MTQ3.11
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:        
 Mn+2 + 4 H2O = Mn(OH)4-2 + 4 H+
-	log_k -48.288
-	delta_h 0 kJ
-	-gamma 5 0
-		#                  Id:	4703302
-		#        log K source:	NIST46.4
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	 0.00 25.0
+          log_k -48.288
+          delta_h 0 kJ
+          -gamma 5 0
+                    #                  Id:        4703302
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:         0.00 25.0
 Mn+2 + 4 H2O = MnO4- + 8 H+ + 5 e-
-	log_k -127.794
-	delta_h 822.67 kJ
-	-gamma 3 0
-		#                  Id:	4700020
-		#        log K source:	NIST2.1.1
-		#      Delta H source:	NIST2.1.1
-		#T and ionic strength:	
+          log_k -127.794
+          delta_h 822.67 kJ
+          -gamma 3 0
+                    #                  Id:        4700020
+                    #        log K source:        NIST2.1.1
+                    #      Delta H source:        NIST2.1.1
+                    #T and ionic strength:        
 Mn+2 + 4 H2O = MnO4-2 + 8 H+ + 4 e-
-	log_k -118.422
-	delta_h 711.07 kJ
-	-gamma 5 0
-		#                  Id:	4700021
-		#        log K source:	NIST2.1.1
-		#      Delta H source:	NIST2.1.1
-		#T and ionic strength:	
+          log_k -118.422
+          delta_h 711.07 kJ
+          -gamma 5 0
+                    #                  Id:        4700021
+                    #        log K source:        NIST2.1.1
+                    #      Delta H source:        NIST2.1.1
+                    #T and ionic strength:        
 Cr(OH)2+ + H+ = Cr(OH)+2 + H2O
-	log_k 5.9118
-	delta_h -77.91 kJ
-	-gamma 0 0
-		#                  Id:	2113301
-		#        log K source:	NIST46.3
-		#      Delta H source:	NIST46.3
-		#T and ionic strength:	 0.00 25.0
+          log_k 5.9118
+          delta_h -77.91 kJ
+          -gamma 0 0
+                    #                  Id:        2113301
+                    #        log K source:        NIST46.3
+                    #      Delta H source:        NIST46.3
+                    #T and ionic strength:         0.00 25.0
 Cr(OH)2+ + H2O = Cr(OH)3 + H+
-	log_k -8.4222
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	2113302
-		#        log K source:	SCD3.02 (1983 RCa)
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	 0.00 25.0
+          log_k -8.4222
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        2113302
+                    #        log K source:        SCD3.02 (1983 RCa)
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:         0.00 25.0
 Cr(OH)2+ + 2 H2O = Cr(OH)4- + 2 H+
-	log_k -17.8192
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	2113303
-		#        log K source:	SCD3.02 (1983 RCa)
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	 0.00 25.0
+          log_k -17.8192
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        2113303
+                    #        log K source:        SCD3.02 (1983 RCa)
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:         0.00 25.0
 Cr(OH)2+ = CrO2- + 2 H+
-	log_k -17.7456
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	2113304
-		#        log K source:	MTQ3.11
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	
+          log_k -17.7456
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        2113304
+                    #        log K source:        MTQ3.11
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:        
 V+2 + H2O = VOH+ + H+
-	log_k -6.487
-	delta_h 59.81 kJ
-	-gamma 0 0
-		#                  Id:	9003300
-		#        log K source:	NIST46.3
-		#      Delta H source:	NIST46.3
-		#T and ionic strength:	 0.00 25.0
+          log_k -6.487
+          delta_h 59.81 kJ
+          -gamma 0 0
+                    #                  Id:        9003300
+                    #        log K source:        NIST46.3
+                    #      Delta H source:        NIST46.3
+                    #T and ionic strength:         0.00 25.0
 V+3 + H2O = VOH+2 + H+
-	log_k -2.297
-	delta_h 43.81 kJ
-	-gamma 0 0
-		#                  Id:	9013300
-		#        log K source:	NIST46.3
-		#      Delta H source:	NIST46.3
-		#T and ionic strength:	 0.00 25.0
+          log_k -2.297
+          delta_h 43.81 kJ
+          -gamma 0 0
+                    #                  Id:        9013300
+                    #        log K source:        NIST46.3
+                    #      Delta H source:        NIST46.3
+                    #T and ionic strength:         0.00 25.0
 V+3 + 2 H2O = V(OH)2+ + 2 H+
-	log_k -6.274
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	9013301
-		#        log K source:	NIST46.3
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	 1.00 20.0
+          log_k -6.274
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        9013301
+                    #        log K source:        NIST46.3
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:         1.00 20.0
 V+3 + 3 H2O = V(OH)3 + 3 H+
-	log_k -3.0843
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	9013302
-		#        log K source:	SCD3.02 (1978 TKa)
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	 0.10 20.0
+          log_k -3.0843
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        9013302
+                    #        log K source:        SCD3.02 (1978 TKa)
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:         0.10 20.0
 2 V+3 + 2 H2O = V2(OH)2+4 + 2 H+
-	log_k -3.794
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	9013304
-		#        log K source:	NIST46.3
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	 0.00 25.0
+          log_k -3.794
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        9013304
+                    #        log K source:        NIST46.3
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:         0.00 25.0
 2 V+3 + 3 H2O = V2(OH)3+3 + 3 H+
-	log_k -10.1191
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	9013303
-		#        log K source:	NIST46.3
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	 3.00 25.0
+          log_k -10.1191
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        9013303
+                    #        log K source:        NIST46.3
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:         3.00 25.0
 VO+2 + 2 H2O = V(OH)3+ + H+
-	log_k -5.697
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	9023300
-		#        log K source:	NIST46.4
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	 0.00 25.0
+          log_k -5.697
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        9023300
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:         0.00 25.0
 2 VO+2 + 2 H2O = H2V2O4+2 + 2 H+
-	log_k -6.694
-	delta_h 53.62 kJ
-	-gamma 0 0
-		#                  Id:	9023301
-		#        log K source:	NIST46.4
-		#      Delta H source:	NIST46.4
-		#T and ionic strength:	 0.00 25.0
+          log_k -6.694
+          delta_h 53.62 kJ
+          -gamma 0 0
+                    #                  Id:        9023301
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        NIST46.4
+                    #T and ionic strength:         0.00 25.0
 U+4 + H2O = UOH+3 + H+
-	log_k -0.597
-	delta_h 47.81 kJ
-	-gamma 0 0
-		#                  Id:	8913300
-		#        log K source:	NIST46.3
-		#      Delta H source:	NIST46.3
-		#T and ionic strength:	 0.00 25.0
+          log_k -0.597
+          delta_h 47.81 kJ
+          -gamma 0 0
+                    #                  Id:        8913300
+                    #        log K source:        NIST46.3
+                    #      Delta H source:        NIST46.3
+                    #T and ionic strength:         0.00 25.0
 U+4 + 2 H2O = U(OH)2+2 + 2 H+
-	log_k -2.27
-	delta_h 74.1823 kJ
-	-gamma 0 0
-		#                  Id:	8913301
-		#        log K source:	MTQ3.11
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	
+          log_k -2.27
+          delta_h 74.1823 kJ
+          -gamma 0 0
+                    #                  Id:        8913301
+                    #        log K source:        MTQ3.11
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:        
 U+4 + 3 H2O = U(OH)3+ + 3 H+
-	log_k -4.935
-	delta_h 94.7467 kJ
-	-gamma 0 0
-		#                  Id:	8913302
-		#        log K source:	MTQ3.11
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	
+          log_k -4.935
+          delta_h 94.7467 kJ
+          -gamma 0 0
+                    #                  Id:        8913302
+                    #        log K source:        MTQ3.11
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:        
 U+4 + 4 H2O = U(OH)4 + 4 H+
-	log_k -8.498
-	delta_h 103.596 kJ
-	-gamma 0 0
-		#                  Id:	8913303
-		#        log K source:	MTQ3.11
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	
+          log_k -8.498
+          delta_h 103.596 kJ
+          -gamma 0 0
+                    #                  Id:        8913303
+                    #        log K source:        MTQ3.11
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:        
 U+4 + 5 H2O = U(OH)5- + 5 H+
-	log_k -13.12
-	delta_h 115.374 kJ
-	-gamma 0 0
-		#                  Id:	8913304
-		#        log K source:	MTQ3.11
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	
+          log_k -13.12
+          delta_h 115.374 kJ
+          -gamma 0 0
+                    #                  Id:        8913304
+                    #        log K source:        MTQ3.11
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:        
 6 U+4 + 15 H2O = U6(OH)15+9 + 15 H+
-	log_k -17.155
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	8913305
-		#        log K source:	NIST46.3
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	 0.00 25.0
+          log_k -17.155
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        8913305
+                    #        log K source:        NIST46.3
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:         0.00 25.0
 UO2+2 + H2O = UO2OH+ + H+
-	log_k -5.897
-	delta_h 47.81 kJ
-	-gamma 0 0
-		#                  Id:	8933300
-		#        log K source:	NIST46.3
-		#      Delta H source:	NIST46.3
-		#T and ionic strength:	 0.00 25.0
+          log_k -5.897
+          delta_h 47.81 kJ
+          -gamma 0 0
+                    #                  Id:        8933300
+                    #        log K source:        NIST46.3
+                    #      Delta H source:        NIST46.3
+                    #T and ionic strength:         0.00 25.0
 2 UO2+2 + 2 H2O = (UO2)2(OH)2+2 + 2 H+
-	log_k -5.574
-	delta_h 41.82 kJ
-	-gamma 0 0
-		#                  Id:	8933301
-		#        log K source:	NIST46.3
-		#      Delta H source:	NIST46.3
-		#T and ionic strength:	 0.00 25.0
+          log_k -5.574
+          delta_h 41.82 kJ
+          -gamma 0 0
+                    #                  Id:        8933301
+                    #        log K source:        NIST46.3
+                    #      Delta H source:        NIST46.3
+                    #T and ionic strength:         0.00 25.0
 3 UO2+2 + 5 H2O = (UO2)3(OH)5+ + 5 H+
-	log_k -15.585
-	delta_h 108.05 kJ
-	-gamma 0 0
-		#                  Id:	8933302
-		#        log K source:	NIST46.3
-		#      Delta H source:	NIST46.3
-		#T and ionic strength:	 0.00 25.0
+          log_k -15.585
+          delta_h 108.05 kJ
+          -gamma 0 0
+                    #                  Id:        8933302
+                    #        log K source:        NIST46.3
+                    #      Delta H source:        NIST46.3
+                    #T and ionic strength:         0.00 25.0
 Be+2 + H2O = BeOH+ + H+
-	log_k -5.397
-	delta_h 0 kJ
-	-gamma 6.5 0
-		#                  Id:	1103301
-		#        log K source:	NIST46.4
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	 0.00 25.0
+          log_k -5.397
+          delta_h 0 kJ
+          -gamma 6.5 0
+                    #                  Id:        1103301
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:         0.00 25.0
 Be+2 + 2 H2O = Be(OH)2 + 2 H+
-	log_k -13.594
-	delta_h 0 kJ
-	-gamma 6.5 0
-		#                  Id:	1103302
-		#        log K source:	NIST46.4
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	 0.00 25.0
+          log_k -13.594
+          delta_h 0 kJ
+          -gamma 6.5 0
+                    #                  Id:        1103302
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:         0.00 25.0
 Be+2 + 3 H2O = Be(OH)3- + 3 H+
-	log_k -23.191
-	delta_h 0 kJ
-	-gamma 6.5 0
-		#                  Id:	1103303
-		#        log K source:	NIST46.4
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	 0.00 25.0
+          log_k -23.191
+          delta_h 0 kJ
+          -gamma 6.5 0
+                    #                  Id:        1103303
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:         0.00 25.0
 Be+2 + 4 H2O = Be(OH)4-2 + 4 H+
-	log_k -37.388
-	delta_h 0 kJ
-	-gamma 6.5 0
-		#                  Id:	1103304
-		#        log K source:	NIST46.4
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	 0.00 25.0
+          log_k -37.388
+          delta_h 0 kJ
+          -gamma 6.5 0
+                    #                  Id:        1103304
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:         0.00 25.0
 2 Be+2 + H2O = Be2OH+3 + H+
-	log_k -3.177
-	delta_h 0 kJ
-	-gamma 6.5 0
-		#                  Id:	1103305
-		#        log K source:	NIST46.4
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	 0.10 25.0
+          log_k -3.177
+          delta_h 0 kJ
+          -gamma 6.5 0
+                    #                  Id:        1103305
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:         0.10 25.0
 3 Be+2 + 3 H2O = Be3(OH)3+3 + 3 H+
-	log_k -8.8076
-	delta_h 0 kJ
-	-gamma 6.5 0
-		#                  Id:	1103306
-		#        log K source:	NIST46.4
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	 0.10 25.0
+          log_k -8.8076
+          delta_h 0 kJ
+          -gamma 6.5 0
+                    #                  Id:        1103306
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:         0.10 25.0
 Mg+2 + H2O = MgOH+ + H+
-	log_k -11.397
-	delta_h 67.81 kJ
-	-gamma 6.5 0
-		#                  Id:	4603300
-		#        log K source:	NIST46.3
-		#      Delta H source:	NIST46.3
-		#T and ionic strength:	 0.00 25.0
+          log_k -11.397
+          delta_h 67.81 kJ
+          -gamma 6.5 0
+                    #                  Id:        4603300
+                    #        log K source:        NIST46.3
+                    #      Delta H source:        NIST46.3
+                    #T and ionic strength:         0.00 25.0
 Ca+2 + H2O = CaOH+ + H+
-	log_k -12.697
-	delta_h 64.11 kJ
-	-gamma 6 0
-		#                  Id:	1503300
-		#        log K source:	NIST46.3
-		#      Delta H source:	NIST46.3
-		#T and ionic strength:	 0.00 25.0
+          log_k -12.697
+          delta_h 64.11 kJ
+          -gamma 6 0
+                    #                  Id:        1503300
+                    #        log K source:        NIST46.3
+                    #      Delta H source:        NIST46.3
+                    #T and ionic strength:         0.00 25.0
 Sr+2 + H2O = SrOH+ + H+
-	log_k -13.177
-	delta_h 60.81 kJ
-	-gamma 5 0
-		#                  Id:	8003300
-		#        log K source:	NIST46.3
-		#      Delta H source:	NIST46.3
-		#T and ionic strength:	 0.00 25.0
+          log_k -13.177
+          delta_h 60.81 kJ
+          -gamma 5 0
+                    #                  Id:        8003300
+                    #        log K source:        NIST46.3
+                    #      Delta H source:        NIST46.3
+                    #T and ionic strength:         0.00 25.0
 Ba+2 + H2O = BaOH+ + H+
-	log_k -13.357
-	delta_h 60.81 kJ
-	-gamma 5 0
-		#                  Id:	1003300
-		#        log K source:	NIST46.3
-		#      Delta H source:	NIST46.3
-		#T and ionic strength:	 0.00 25.0
+          log_k -13.357
+          delta_h 60.81 kJ
+          -gamma 5 0
+                    #                  Id:        1003300
+                    #        log K source:        NIST46.3
+                    #      Delta H source:        NIST46.3
+                    #T and ionic strength:         0.00 25.0
 H+ + F- = HF
-	log_k 3.17
-	delta_h 13.3 kJ
-	-gamma 0 0
-		#                  Id:	3302700
-		#        log K source:	NIST46.3
-		#      Delta H source:	NIST46.3
-		#T and ionic strength:	 0.00 25.0
+          log_k 3.17
+          delta_h 13.3 kJ
+          -gamma 0 0
+                    #                  Id:        3302700
+                    #        log K source:        NIST46.3
+                    #      Delta H source:        NIST46.3
+                    #T and ionic strength:         0.00 25.0
 H+ + 2 F- = HF2-
-	log_k 3.75
-	delta_h 17.4 kJ
-	-gamma 3.5 0
-		#                  Id:	3302701
-		#        log K source:	NIST46.3
-		#      Delta H source:	NIST46.3
-		#T and ionic strength:	 0.00 25.0
+          log_k 3.75
+          delta_h 17.4 kJ
+          -gamma 3.5 0
+                    #                  Id:        3302701
+                    #        log K source:        NIST46.3
+                    #      Delta H source:        NIST46.3
+                    #T and ionic strength:         0.00 25.0
 2 F- + 2 H+ = H2F2
-	log_k 6.768
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	3302702
-		#        log K source:	MTQ3.11
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	
+          log_k 6.768
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        3302702
+                    #        log K source:        MTQ3.11
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:        
 Sb(OH)3 + F- + H+ = SbOF + 2 H2O
-	log_k 6.1864
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	7402700
-		#        log K source:	PNL89
-		#      Delta H source:	PNL89
-		#T and ionic strength:	
+          log_k 6.1864
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        7402700
+                    #        log K source:        PNL89
+                    #      Delta H source:        PNL89
+                    #T and ionic strength:        
 Sb(OH)3 + F- + H+ = Sb(OH)2F + H2O
-	log_k 6.1937
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	7402702
-		#        log K source:	PNL89
-		#      Delta H source:	PNL89
-		#T and ionic strength:	
+          log_k 6.1937
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        7402702
+                    #        log K source:        PNL89
+                    #      Delta H source:        PNL89
+                    #T and ionic strength:        
 H4SiO4 + 4 H+ + 6 F- = SiF6-2 + 4 H2O
-	log_k 30.18
-	delta_h -68 kJ
-	-gamma 5 0
-		#                  Id:	7702700
-		#        log K source:	Nord90
-		#      Delta H source:	Nord90
-		#T and ionic strength:	 0.00 25.0
+          log_k 30.18
+          delta_h -68 kJ
+          -gamma 5 0
+                    #                  Id:        7702700
+                    #        log K source:        Nord90
+                    #      Delta H source:        Nord90
+                    #T and ionic strength:         0.00 25.0
 Sn(OH)2 + 2 H+ + F- = SnF+ + 2 H2O
-	log_k 11.582
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	7902701
-		#        log K source:	NIST46.4
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	 1.00 25.0
+          log_k 11.582
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        7902701
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:         1.00 25.0
 Sn(OH)2 + 2 H+ + 2 F- = SnF2 + 2 H2O
-	log_k 14.386
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	7902702
-		#        log K source:	NIST46.4
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	 1.00 25.0
+          log_k 14.386
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        7902702
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:         1.00 25.0
 Sn(OH)2 + 2 H+ + 3 F- = SnF3- + 2 H2O
-	log_k 17.206
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	7902703
-		#        log K source:	NIST46.4
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	 1.00 25.0
+          log_k 17.206
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        7902703
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:         1.00 25.0
 Sn(OH)6-2 + 6 H+ + 6 F- = SnF6-2 + 6 H2O
-	log_k 33.5844
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	7912701
-		#        log K source:	Bard85
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	
+          log_k 33.5844
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        7912701
+                    #        log K source:        Bard85
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:        
 Pb+2 + F- = PbF+
-	log_k 1.848
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	6002700
-		#        log K source:	NIST46.3
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	 1.00 25.0
+          log_k 1.848
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        6002700
+                    #        log K source:        NIST46.3
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:         1.00 25.0
 Pb+2 + 2 F- = PbF2
-	log_k 3.142
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	6002701
-		#        log K source:	NIST46.3
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	 1.00 25.0
+          log_k 3.142
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        6002701
+                    #        log K source:        NIST46.3
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:         1.00 25.0
 Pb+2 + 3 F- = PbF3-
-	log_k 3.42
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	6002702
-		#        log K source:	SCD3.02 (1956 TKa)
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	 0.00 25.0
+          log_k 3.42
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        6002702
+                    #        log K source:        SCD3.02 (1956 TKa)
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:         0.00 25.0
 Pb+2 + 4 F- = PbF4-2
-	log_k 3.1
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	6002703
-		#        log K source:	SCD3.02 (1956 TKa)
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	 0.00 25.0
+          log_k 3.1
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        6002703
+                    #        log K source:        SCD3.02 (1956 TKa)
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:         0.00 25.0
 H3BO3 + 3 H+ + 4 F- = BF4- + 3 H2O
-	log_k 19.912
-	delta_h -18.67 kJ
-	-gamma 2.5 0
-		#                  Id:	902703
-		#        log K source:	NIST46.3
-		#      Delta H source:	NIST2.1.1
-		#T and ionic strength:	 1.00 25.0
+          log_k 19.912
+          delta_h -18.67 kJ
+          -gamma 2.5 0
+                    #                  Id:        902703
+                    #        log K source:        NIST46.3
+                    #      Delta H source:        NIST2.1.1
+                    #T and ionic strength:         1.00 25.0
 Al+3 + F- = AlF+2
-	log_k 7
-	delta_h 4.6 kJ
-	-gamma 5.4 0
-		#                  Id:	302700
-		#        log K source:	NIST46.3
-		#      Delta H source:	NIST46.3
-		#T and ionic strength:	 0.00 25.0
+          log_k 7
+          delta_h 4.6 kJ
+          -gamma 5.4 0
+                    #                  Id:        302700
+                    #        log K source:        NIST46.3
+                    #      Delta H source:        NIST46.3
+                    #T and ionic strength:         0.00 25.0
 Al+3 + 2 F- = AlF2+
-	log_k 12.6
-	delta_h 8.3 kJ
-	-gamma 5.4 0
-		#                  Id:	302701
-		#        log K source:	NIST46.3
-		#      Delta H source:	NIST46.3
-		#T and ionic strength:	 0.00 25.0
+          log_k 12.6
+          delta_h 8.3 kJ
+          -gamma 5.4 0
+                    #                  Id:        302701
+                    #        log K source:        NIST46.3
+                    #      Delta H source:        NIST46.3
+                    #T and ionic strength:         0.00 25.0
 Al+3 + 3 F- = AlF3
-	log_k 16.7
-	delta_h 8.7 kJ
-	-gamma 0 0
-		#                  Id:	302702
-		#        log K source:	NIST46.3
-		#      Delta H source:	NIST46.3
-		#T and ionic strength:	 0.00 25.0
+          log_k 16.7
+          delta_h 8.7 kJ
+          -gamma 0 0
+                    #                  Id:        302702
+                    #        log K source:        NIST46.3
+                    #      Delta H source:        NIST46.3
+                    #T and ionic strength:         0.00 25.0
 Al+3 + 4 F- = AlF4-
-	log_k 19.4
-	delta_h 8.7 kJ
-	-gamma 4.5 0
-		#                  Id:	302703
-		#        log K source:	NIST46.3
-		#      Delta H source:	NIST46.3
-		#T and ionic strength:	 0.00 25.0
+          log_k 19.4
+          delta_h 8.7 kJ
+          -gamma 4.5 0
+                    #                  Id:        302703
+                    #        log K source:        NIST46.3
+                    #      Delta H source:        NIST46.3
+                    #T and ionic strength:         0.00 25.0
 Tl+ + F- = TlF
-	log_k 0.1
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	8702700
-		#        log K source:	NIST46.3
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	 0.00 25.0
+          log_k 0.1
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        8702700
+                    #        log K source:        NIST46.3
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:         0.00 25.0
 Zn+2 + F- = ZnF+
-	log_k 1.3
-	delta_h 11 kJ
-	-gamma 0 0
-		#                  Id:	9502700
-		#        log K source:	NIST46.3
-		#      Delta H source:	NIST46.3
-		#T and ionic strength:	 0.00 25.0
+          log_k 1.3
+          delta_h 11 kJ
+          -gamma 0 0
+                    #                  Id:        9502700
+                    #        log K source:        NIST46.3
+                    #      Delta H source:        NIST46.3
+                    #T and ionic strength:         0.00 25.0
 Cd+2 + F- = CdF+
-	log_k 1.2
-	delta_h 5 kJ
-	-gamma 0 0
-		#                  Id:	1602700
-		#        log K source:	NIST46.3
-		#      Delta H source:	NIST46.3
-		#T and ionic strength:	 0.00 25.0
+          log_k 1.2
+          delta_h 5 kJ
+          -gamma 0 0
+                    #                  Id:        1602700
+                    #        log K source:        NIST46.3
+                    #      Delta H source:        NIST46.3
+                    #T and ionic strength:         0.00 25.0
 Cd+2 + 2 F- = CdF2
-	log_k 1.5
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	1602701
-		#        log K source:	MTQ3.11
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	
+          log_k 1.5
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        1602701
+                    #        log K source:        MTQ3.11
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:        
 Hg(OH)2 + 2 H+ + F- = HgF+ + 2 H2O
-	log_k 7.763
-	delta_h -35.72 kJ
-	-gamma 0 0
-		#                  Id:	3612701
-		#        log K source:	NIST46.3
-		#      Delta H source:	NIST46.3
-		#T and ionic strength:	 0.50 25.0
+          log_k 7.763
+          delta_h -35.72 kJ
+          -gamma 0 0
+                    #                  Id:        3612701
+                    #        log K source:        NIST46.3
+                    #      Delta H source:        NIST46.3
+                    #T and ionic strength:         0.50 25.0
 Cu+2 + F- = CuF+
-	log_k 1.8
-	delta_h 13 kJ
-	-gamma 0 0
-		#                  Id:	2312700
-		#        log K source:	NIST46.3
-		#      Delta H source:	NIST46.3
-		#T and ionic strength:	 0.00 25.0
+          log_k 1.8
+          delta_h 13 kJ
+          -gamma 0 0
+                    #                  Id:        2312700
+                    #        log K source:        NIST46.3
+                    #      Delta H source:        NIST46.3
+                    #T and ionic strength:         0.00 25.0
 Ag+ + F- = AgF
-	log_k 0.4
-	delta_h 12 kJ
-	-gamma 0 0
-		#                  Id:	202700
-		#        log K source:	NIST46.3
-		#      Delta H source:	NIST46.3
-		#T and ionic strength:	 0.00 25.0
+          log_k 0.4
+          delta_h 12 kJ
+          -gamma 0 0
+                    #                  Id:        202700
+                    #        log K source:        NIST46.3
+                    #      Delta H source:        NIST46.3
+                    #T and ionic strength:         0.00 25.0
 Ni+2 + F- = NiF+
-	log_k 1.4
-	delta_h 7.1 kJ
-	-gamma 0 0
-		#                  Id:	5402700
-		#        log K source:	NIST46.3
-		#      Delta H source:	NIST46.3
-		#T and ionic strength:	 0.00 25.0
+          log_k 1.4
+          delta_h 7.1 kJ
+          -gamma 0 0
+                    #                  Id:        5402700
+                    #        log K source:        NIST46.3
+                    #      Delta H source:        NIST46.3
+                    #T and ionic strength:         0.00 25.0
 Co+2 + F- = CoF+
-	log_k 1.5
-	delta_h 9.2 kJ
-	-gamma 0 0
-		#                  Id:	2002700
-		#        log K source:	NIST46.4
-		#      Delta H source:	NIST46.4
-		#T and ionic strength:	 0.00 25.0
+          log_k 1.5
+          delta_h 9.2 kJ
+          -gamma 0 0
+                    #                  Id:        2002700
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        NIST46.4
+                    #T and ionic strength:         0.00 25.0
 Fe+3 + F- = FeF+2
-	log_k 6.04
-	delta_h 10 kJ
-	-gamma 5 0
-		#                  Id:	2812700
-		#        log K source:	NIST46.3
-		#      Delta H source:	NIST46.3
-		#T and ionic strength:	 0.00 25.0
+          log_k 6.04
+          delta_h 10 kJ
+          -gamma 5 0
+                    #                  Id:        2812700
+                    #        log K source:        NIST46.3
+                    #      Delta H source:        NIST46.3
+                    #T and ionic strength:         0.00 25.0
 Fe+3 + 2 F- = FeF2+
-	log_k 10.4675
-	delta_h 17 kJ
-	-gamma 5 0
-		#                  Id:	2812701
-		#        log K source:	NIST46.3
-		#      Delta H source:	NIST46.3
-		#T and ionic strength:	 0.50 25.0
+          log_k 10.4675
+          delta_h 17 kJ
+          -gamma 5 0
+                    #                  Id:        2812701
+                    #        log K source:        NIST46.3
+                    #      Delta H source:        NIST46.3
+                    #T and ionic strength:         0.50 25.0
 Fe+3 + 3 F- = FeF3
-	log_k 13.617
-	delta_h 29 kJ
-	-gamma 0 0
-		#                  Id:	2812702
-		#        log K source:	NIST46.3
-		#      Delta H source:	NIST46.3
-		#T and ionic strength:	 0.50 25.0
+          log_k 13.617
+          delta_h 29 kJ
+          -gamma 0 0
+                    #                  Id:        2812702
+                    #        log K source:        NIST46.3
+                    #      Delta H source:        NIST46.3
+                    #T and ionic strength:         0.50 25.0
 Mn+2 + F- = MnF+
-	log_k 1.6
-	delta_h 11 kJ
-	-gamma 5 0
-		#                  Id:	4702700
-		#        log K source:	NIST46.3
-		#      Delta H source:	NIST46.3
-		#T and ionic strength:	 0.00 25.0
+          log_k 1.6
+          delta_h 11 kJ
+          -gamma 5 0
+                    #                  Id:        4702700
+                    #        log K source:        NIST46.3
+                    #      Delta H source:        NIST46.3
+                    #T and ionic strength:         0.00 25.0
 Cr(OH)2+ + 2 H+ + F- = CrF+2 + 2 H2O
-	log_k 14.7688
-	delta_h -70.2452 kJ
-	-gamma 0 0
-		#                  Id:	2112700
-		#        log K source:	NIST46.3
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	 0.00 25.0
+          log_k 14.7688
+          delta_h -70.2452 kJ
+          -gamma 0 0
+                    #                  Id:        2112700
+                    #        log K source:        NIST46.3
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:         0.00 25.0
 VO+2 + F- = VOF+
-	log_k 3.778
-	delta_h 7.9 kJ
-	-gamma 0 0
-		#                  Id:	9022700
-		#        log K source:	NIST46.3
-		#      Delta H source:	NIST46.3
-		#T and ionic strength:	 1.00 25.0
+          log_k 3.778
+          delta_h 7.9 kJ
+          -gamma 0 0
+                    #                  Id:        9022700
+                    #        log K source:        NIST46.3
+                    #      Delta H source:        NIST46.3
+                    #T and ionic strength:         1.00 25.0
 VO+2 + 2 F- = VOF2
-	log_k 6.352
-	delta_h 14 kJ
-	-gamma 0 0
-		#                  Id:	9022701
-		#        log K source:	NIST46.3
-		#      Delta H source:	NIST46.3
-		#T and ionic strength:	 1.00 25.0
+          log_k 6.352
+          delta_h 14 kJ
+          -gamma 0 0
+                    #                  Id:        9022701
+                    #        log K source:        NIST46.3
+                    #      Delta H source:        NIST46.3
+                    #T and ionic strength:         1.00 25.0
 VO+2 + 3 F- = VOF3-
-	log_k 7.902
-	delta_h 20 kJ
-	-gamma 0 0
-		#                  Id:	9022702
-		#        log K source:	NIST46.3
-		#      Delta H source:	NIST46.3
-		#T and ionic strength:	 1.00 25.0
+          log_k 7.902
+          delta_h 20 kJ
+          -gamma 0 0
+                    #                  Id:        9022702
+                    #        log K source:        NIST46.3
+                    #      Delta H source:        NIST46.3
+                    #T and ionic strength:         1.00 25.0
 VO+2 + 4 F- = VOF4-2
-	log_k 8.508
-	delta_h 26 kJ
-	-gamma 0 0
-		#                  Id:	9022703
-		#        log K source:	NIST46.3
-		#      Delta H source:	NIST46.3
-		#T and ionic strength:	 1.00 25.0
+          log_k 8.508
+          delta_h 26 kJ
+          -gamma 0 0
+                    #                  Id:        9022703
+                    #        log K source:        NIST46.3
+                    #      Delta H source:        NIST46.3
+                    #T and ionic strength:         1.00 25.0
 VO2+ + F- = VO2F
-	log_k 3.244
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	9032700
-		#        log K source:	NIST46.3
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	 1.00 25.0
+          log_k 3.244
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        9032700
+                    #        log K source:        NIST46.3
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:         1.00 25.0
 VO2+ + 2 F- = VO2F2-
-	log_k 5.804
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	9032701
-		#        log K source:	NIST46.3
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	 1.00 20.0
+          log_k 5.804
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        9032701
+                    #        log K source:        NIST46.3
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:         1.00 20.0
 VO2+ + 3 F- = VO2F3-2
-	log_k 6.9
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	9032702
-		#        log K source:	NIST46.3
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	 1.00 20.0
+          log_k 6.9
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        9032702
+                    #        log K source:        NIST46.3
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:         1.00 20.0
 VO2+ + 4 F- = VO2F4-3
-	log_k 6.592
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	9032703
-		#        log K source:	NIST46.3
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	 1.00 20.0
+          log_k 6.592
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        9032703
+                    #        log K source:        NIST46.3
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:         1.00 20.0
 U+4 + F- = UF+3
-	log_k 9.3
-	delta_h 21.1292 kJ
-	-gamma 0 0
-		#                  Id:	8912700
-		#        log K source:	NIST46.3
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	 0.00 25.0
+          log_k 9.3
+          delta_h 21.1292 kJ
+          -gamma 0 0
+                    #                  Id:        8912700
+                    #        log K source:        NIST46.3
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:         0.00 25.0
 U+4 + 2 F- = UF2+2
-	log_k 16.4
-	delta_h 30.1248 kJ
-	-gamma 0 0
-		#                  Id:	8912701
-		#        log K source:	NIST46.3
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	 0.00 25.0
+          log_k 16.4
+          delta_h 30.1248 kJ
+          -gamma 0 0
+                    #                  Id:        8912701
+                    #        log K source:        NIST46.3
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:         0.00 25.0
 U+4 + 3 F- = UF3+
-	log_k 21.6
-	delta_h 29.9156 kJ
-	-gamma 0 0
-		#                  Id:	8912702
-		#        log K source:	NIST46.3
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	 0.00 25.0
+          log_k 21.6
+          delta_h 29.9156 kJ
+          -gamma 0 0
+                    #                  Id:        8912702
+                    #        log K source:        NIST46.3
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:         0.00 25.0
 U+4 + 4 F- = UF4
-	log_k 23.64
-	delta_h 19.2464 kJ
-	-gamma 0 0
-		#                  Id:	8912703
-		#        log K source:	MTQ3.11
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	
+          log_k 23.64
+          delta_h 19.2464 kJ
+          -gamma 0 0
+                    #                  Id:        8912703
+                    #        log K source:        MTQ3.11
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:        
 U+4 + 5 F- = UF5-
-	log_k 25.238
-	delta_h 20.2924 kJ
-	-gamma 0 0
-		#                  Id:	8912704
-		#        log K source:	MTQ3.11
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	
+          log_k 25.238
+          delta_h 20.2924 kJ
+          -gamma 0 0
+                    #                  Id:        8912704
+                    #        log K source:        MTQ3.11
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:        
 U+4 + 6 F- = UF6-2
-	log_k 27.718
-	delta_h 13.8072 kJ
-	-gamma 0 0
-		#                  Id:	8912705
-		#        log K source:	MTQ3.11
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	
+          log_k 27.718
+          delta_h 13.8072 kJ
+          -gamma 0 0
+                    #                  Id:        8912705
+                    #        log K source:        MTQ3.11
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:        
 UO2+2 + F- = UO2F+
-	log_k 5.14
-	delta_h 1 kJ
-	-gamma 0 0
-		#                  Id:	8932700
-		#        log K source:	NIST46.3
-		#      Delta H source:	NIST46.3
-		#T and ionic strength:	 0.00 25.0
+          log_k 5.14
+          delta_h 1 kJ
+          -gamma 0 0
+                    #                  Id:        8932700
+                    #        log K source:        NIST46.3
+                    #      Delta H source:        NIST46.3
+                    #T and ionic strength:         0.00 25.0
 UO2+2 + 2 F- = UO2F2
-	log_k 8.6
-	delta_h 2 kJ
-	-gamma 0 0
-		#                  Id:	8932701
-		#        log K source:	NIST46.3
-		#      Delta H source:	NIST46.3
-		#T and ionic strength:	 0.00 25.0
+          log_k 8.6
+          delta_h 2 kJ
+          -gamma 0 0
+                    #                  Id:        8932701
+                    #        log K source:        NIST46.3
+                    #      Delta H source:        NIST46.3
+                    #T and ionic strength:         0.00 25.0
 UO2+2 + 3 F- = UO2F3-
-	log_k 11
-	delta_h 2 kJ
-	-gamma 0 0
-		#                  Id:	8932702
-		#        log K source:	NIST46.3
-		#      Delta H source:	NIST46.3
-		#T and ionic strength:	 0.00 25.0
+          log_k 11
+          delta_h 2 kJ
+          -gamma 0 0
+                    #                  Id:        8932702
+                    #        log K source:        NIST46.3
+                    #      Delta H source:        NIST46.3
+                    #T and ionic strength:         0.00 25.0
 UO2+2 + 4 F- = UO2F4-2
-	log_k 11.9
-	delta_h 0.4 kJ
-	-gamma 0 0
-		#                  Id:	8932703
-		#        log K source:	NIST46.3
-		#      Delta H source:	NIST46.3
-		#T and ionic strength:	 0.00 25.0
+          log_k 11.9
+          delta_h 0.4 kJ
+          -gamma 0 0
+                    #                  Id:        8932703
+                    #        log K source:        NIST46.3
+                    #      Delta H source:        NIST46.3
+                    #T and ionic strength:         0.00 25.0
 Be+2 + F- = BeF+
-	log_k 5.249
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	1102701
-		#        log K source:	NIST46.4
-		#      Delta H source:	NIST46.4
-		#T and ionic strength:	 0.50 25.0
+          log_k 5.249
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        1102701
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        NIST46.4
+                    #T and ionic strength:         0.50 25.0
 Be+2 + 2 F- = BeF2
-	log_k 9.1285
-	delta_h -4 kJ
-	-gamma 0 0
-		#                  Id:	1102702
-		#        log K source:	NIST46.4
-		#      Delta H source:	NIST46.4
-		#T and ionic strength:	 0.50 25.0
+          log_k 9.1285
+          delta_h -4 kJ
+          -gamma 0 0
+                    #                  Id:        1102702
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        NIST46.4
+                    #T and ionic strength:         0.50 25.0
 Be+2 + 3 F- = BeF3-
-	log_k 11.9085
-	delta_h -8 kJ
-	-gamma 0 0
-		#                  Id:	1102703
-		#        log K source:	NIST46.4
-		#      Delta H source:	NIST46.4
-		#T and ionic strength:	 0.50 25.0
+          log_k 11.9085
+          delta_h -8 kJ
+          -gamma 0 0
+                    #                  Id:        1102703
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        NIST46.4
+                    #T and ionic strength:         0.50 25.0
 Mg+2 + F- = MgF+
-	log_k 2.05
-	delta_h 13 kJ
-	-gamma 4.5 0
-		#                  Id:	4602700
-		#        log K source:	NIST46.3
-		#      Delta H source:	NIST46.3
-		#T and ionic strength:	 0.00 25.0
+          log_k 2.05
+          delta_h 13 kJ
+          -gamma 4.5 0
+                    #                  Id:        4602700
+                    #        log K source:        NIST46.3
+                    #      Delta H source:        NIST46.3
+                    #T and ionic strength:         0.00 25.0
 Ca+2 + F- = CaF+
-	log_k 1.038
-	delta_h 14 kJ
-	-gamma 5 0
-		#                  Id:	1502700
-		#        log K source:	NIST46.3
-		#      Delta H source:	NIST46.3
-		#T and ionic strength:	 1.00 25.0
+          log_k 1.038
+          delta_h 14 kJ
+          -gamma 5 0
+                    #                  Id:        1502700
+                    #        log K source:        NIST46.3
+                    #      Delta H source:        NIST46.3
+                    #T and ionic strength:         1.00 25.0
 Sr+2 + F- = SrF+
-	log_k 0.548
-	delta_h 16 kJ
-	-gamma 0 0
-		#                  Id:	8002701
-		#        log K source:	NIST46.4
-		#      Delta H source:	NIST46.4
-		#T and ionic strength:	 1.00 25.0
+          log_k 0.548
+          delta_h 16 kJ
+          -gamma 0 0
+                    #                  Id:        8002701
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        NIST46.4
+                    #T and ionic strength:         1.00 25.0
 Na+ + F- = NaF
-	log_k -0.2
-	delta_h 12 kJ
-	-gamma 0 0
-		#                  Id:	5002700
-		#        log K source:	NIST46.3
-		#      Delta H source:	NIST46.3
-		#T and ionic strength:	 0.00 25.0
+          log_k -0.2
+          delta_h 12 kJ
+          -gamma 0 0
+                    #                  Id:        5002700
+                    #        log K source:        NIST46.3
+                    #      Delta H source:        NIST46.3
+                    #T and ionic strength:         0.00 25.0
 Sn(OH)2 + 2 H+ + Cl- = SnCl+ + 2 H2O
-	log_k 8.734
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	7901801
-		#        log K source:	NIST46.4
-		#      Delta H source:	NIST46.4
-		#T and ionic strength:	 0.00 25.0
+          log_k 8.734
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        7901801
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        NIST46.4
+                    #T and ionic strength:         0.00 25.0
 Sn(OH)2 + 2 H+ + 2 Cl- = SnCl2 + 2 H2O
-	log_k 9.524
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	7901802
-		#        log K source:	NIST46.4
-		#      Delta H source:	NIST46.4
-		#T and ionic strength:	 0.00 25.0
+          log_k 9.524
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        7901802
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        NIST46.4
+                    #T and ionic strength:         0.00 25.0
 Sn(OH)2 + 2 H+ + 3 Cl- = SnCl3- + 2 H2O
-	log_k 8.3505
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	7901803
-		#        log K source:	NIST46.4
-		#      Delta H source:	NIST46.4
-		#T and ionic strength:	 2.00 25.0
+          log_k 8.3505
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        7901803
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        NIST46.4
+                    #T and ionic strength:         2.00 25.0
 Pb+2 + Cl- = PbCl+
-	log_k 1.55
-	delta_h 8.7 kJ
-	-gamma 0 0
-		#                  Id:	6001800
-		#        log K source:	NIST46.3
-		#      Delta H source:	NIST46.3
-		#T and ionic strength:	 0.00 25.0
+          log_k 1.55
+          delta_h 8.7 kJ
+          -gamma 0 0
+                    #                  Id:        6001800
+                    #        log K source:        NIST46.3
+                    #      Delta H source:        NIST46.3
+                    #T and ionic strength:         0.00 25.0
 Pb+2 + 2 Cl- = PbCl2
-	log_k 2.2
-	delta_h 12 kJ
-	-gamma 0 0
-		#                  Id:	6001801
-		#        log K source:	NIST46.3
-		#      Delta H source:	NIST46.3
-		#T and ionic strength:	 0.00 25.0
+          log_k 2.2
+          delta_h 12 kJ
+          -gamma 0 0
+                    #                  Id:        6001801
+                    #        log K source:        NIST46.3
+                    #      Delta H source:        NIST46.3
+                    #T and ionic strength:         0.00 25.0
 Pb+2 + 3 Cl- = PbCl3-
-	log_k 1.8
-	delta_h 4 kJ
-	-gamma 0 0
-		#                  Id:	6001802
-		#        log K source:	NIST46.3
-		#      Delta H source:	NIST46.3
-		#T and ionic strength:	 0.00 25.0
+          log_k 1.8
+          delta_h 4 kJ
+          -gamma 0 0
+                    #                  Id:        6001802
+                    #        log K source:        NIST46.3
+                    #      Delta H source:        NIST46.3
+                    #T and ionic strength:         0.00 25.0
 Pb+2 + 4 Cl- = PbCl4-2
-	log_k 1.46
-	delta_h 14.7695 kJ
-	-gamma 0 0
-		#                  Id:	6001803
-		#        log K source:	SCD3.02 (1984 SEa)
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	 0.00 25.0
+          log_k 1.46
+          delta_h 14.7695 kJ
+          -gamma 0 0
+                    #                  Id:        6001803
+                    #        log K source:        SCD3.02 (1984 SEa)
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:         0.00 25.0
 Tl+ + Cl- = TlCl
-	log_k 0.51
-	delta_h -6.2 kJ
-	-gamma 0 0
-		#                  Id:	8701800
-		#        log K source:	NIST46.3
-		#      Delta H source:	NIST46.3
-		#T and ionic strength:	 0.00 25.0
+          log_k 0.51
+          delta_h -6.2 kJ
+          -gamma 0 0
+                    #                  Id:        8701800
+                    #        log K source:        NIST46.3
+                    #      Delta H source:        NIST46.3
+                    #T and ionic strength:         0.00 25.0
 Tl+ + 2 Cl- = TlCl2-
-	log_k 0.28
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	8701801
-		#        log K source:	SCD3.02 (1992 RAb)
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	 0.00 25.0
+          log_k 0.28
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        8701801
+                    #        log K source:        SCD3.02 (1992 RAb)
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:         0.00 25.0
 Tl(OH)3 + 3 H+ + Cl- = TlCl+2 + 3 H2O
-	log_k 11.011
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	8711800
-		#        log K source:	NIST46.3
-		#      Delta H source:	NIST46.3
-		#T and ionic strength:	 0.00 25.0
+          log_k 11.011
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        8711800
+                    #        log K source:        NIST46.3
+                    #      Delta H source:        NIST46.3
+                    #T and ionic strength:         0.00 25.0
 Tl(OH)3 + 3 H+ + 2 Cl- = TlCl2+ + 3 H2O
-	log_k 16.771
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	8711801
-		#        log K source:	NIST46.3
-		#      Delta H source:	NIST46.3
-		#T and ionic strength:	 0.00 25.0
+          log_k 16.771
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        8711801
+                    #        log K source:        NIST46.3
+                    #      Delta H source:        NIST46.3
+                    #T and ionic strength:         0.00 25.0
 Tl(OH)3 + 3 H+ + 3 Cl- = TlCl3 + 3 H2O
-	log_k 19.791
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	8711802
-		#        log K source:	NIST46.3
-		#      Delta H source:	NIST46.3
-		#T and ionic strength:	 0.00 25.0
+          log_k 19.791
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        8711802
+                    #        log K source:        NIST46.3
+                    #      Delta H source:        NIST46.3
+                    #T and ionic strength:         0.00 25.0
 Tl(OH)3 + 3 H+ + 4 Cl- = TlCl4- + 3 H2O
-	log_k 21.591
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	8711803
-		#        log K source:	NIST46.3
-		#      Delta H source:	NIST46.3
-		#T and ionic strength:	 0.00 25.0
+          log_k 21.591
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        8711803
+                    #        log K source:        NIST46.3
+                    #      Delta H source:        NIST46.3
+                    #T and ionic strength:         0.00 25.0
 Tl(OH)3 + Cl- + 2 H+ = TlOHCl+ + 2 H2O
-	log_k 10.629
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	8711804
-		#        log K source:	MTQ3.11
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	
+          log_k 10.629
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        8711804
+                    #        log K source:        MTQ3.11
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:        
 Zn+2 + Cl- = ZnCl+
-	log_k 0.4
-	delta_h 5.4 kJ
-	-gamma 4 0
-		#                  Id:	9501800
-		#        log K source:	NIST46.3
-		#      Delta H source:	NIST46.3
-		#T and ionic strength:	 0.00 25.0
+          log_k 0.4
+          delta_h 5.4 kJ
+          -gamma 4 0
+                    #                  Id:        9501800
+                    #        log K source:        NIST46.3
+                    #      Delta H source:        NIST46.3
+                    #T and ionic strength:         0.00 25.0
 Zn+2 + 2 Cl- = ZnCl2
-	log_k 0.6
-	delta_h 37 kJ
-	-gamma 0 0
-		#                  Id:	9501801
-		#        log K source:	NIST46.3
-		#      Delta H source:	NIST46.3
-		#T and ionic strength:	 0.00 25.0
+          log_k 0.6
+          delta_h 37 kJ
+          -gamma 0 0
+                    #                  Id:        9501801
+                    #        log K source:        NIST46.3
+                    #      Delta H source:        NIST46.3
+                    #T and ionic strength:         0.00 25.0
 Zn+2 + 3 Cl- = ZnCl3-
-	log_k 0.5
-	delta_h 39.999 kJ
-	-gamma 4 0
-		#                  Id:	9501802
-		#        log K source:	MTQ3.11
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	
+          log_k 0.5
+          delta_h 39.999 kJ
+          -gamma 4 0
+                    #                  Id:        9501802
+                    #        log K source:        MTQ3.11
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:        
 Zn+2 + 4 Cl- = ZnCl4-2
-	log_k 0.199
-	delta_h 45.8566 kJ
-	-gamma 5 0
-		#                  Id:	9501803
-		#        log K source:	MTQ3.11
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	
+          log_k 0.199
+          delta_h 45.8566 kJ
+          -gamma 5 0
+                    #                  Id:        9501803
+                    #        log K source:        MTQ3.11
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:        
 Zn+2 + H2O + Cl- = ZnOHCl + H+
-	log_k -7.48
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	9501804
-		#        log K source:	MTQ3.11
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	
+          log_k -7.48
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        9501804
+                    #        log K source:        MTQ3.11
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:        
 Cd+2 + Cl- = CdCl+
-	log_k 1.98
-	delta_h 1 kJ
-	-gamma 0 0
-		#                  Id:	1601800
-		#        log K source:	NIST46.3
-		#      Delta H source:	NIST46.3
-		#T and ionic strength:	 0.00 25.0
+          log_k 1.98
+          delta_h 1 kJ
+          -gamma 0 0
+                    #                  Id:        1601800
+                    #        log K source:        NIST46.3
+                    #      Delta H source:        NIST46.3
+                    #T and ionic strength:         0.00 25.0
 Cd+2 + 2 Cl- = CdCl2
-	log_k 2.6
-	delta_h 3 kJ
-	-gamma 0 0
-		#                  Id:	1601801
-		#        log K source:	NIST46.3
-		#      Delta H source:	NIST46.3
-		#T and ionic strength:	 0.00 25.0
+          log_k 2.6
+          delta_h 3 kJ
+          -gamma 0 0
+                    #                  Id:        1601801
+                    #        log K source:        NIST46.3
+                    #      Delta H source:        NIST46.3
+                    #T and ionic strength:         0.00 25.0
 Cd+2 + 3 Cl- = CdCl3-
-	log_k 2.4
-	delta_h 10 kJ
-	-gamma 0 0
-		#                  Id:	1601802
-		#        log K source:	NIST46.3
-		#      Delta H source:	NIST46.3
-		#T and ionic strength:	 0.00 25.0
+          log_k 2.4
+          delta_h 10 kJ
+          -gamma 0 0
+                    #                  Id:        1601802
+                    #        log K source:        NIST46.3
+                    #      Delta H source:        NIST46.3
+                    #T and ionic strength:         0.00 25.0
 Cd+2 + H2O + Cl- = CdOHCl + H+
-	log_k -7.404
-	delta_h 18.2213 kJ
-	-gamma 0 0
-		#                  Id:	1601803
-		#        log K source:	MTQ3.11
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	
+          log_k -7.404
+          delta_h 18.2213 kJ
+          -gamma 0 0
+                    #                  Id:        1601803
+                    #        log K source:        MTQ3.11
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:        
 Hg(OH)2 + 2 H+ + Cl- = HgCl+ + 2 H2O
-	log_k 13.494
-	delta_h -62.72 kJ
-	-gamma 0 0
-		#                  Id:	3611800
-		#        log K source:	NIST46.3
-		#      Delta H source:	NIST46.3
-		#T and ionic strength:	 0.00 25.0
+          log_k 13.494
+          delta_h -62.72 kJ
+          -gamma 0 0
+                    #                  Id:        3611800
+                    #        log K source:        NIST46.3
+                    #      Delta H source:        NIST46.3
+                    #T and ionic strength:         0.00 25.0
 Hg(OH)2 + 2 H+ + 2 Cl- = HgCl2 + 2 H2O
-	log_k 20.194
-	delta_h -92.42 kJ
-	-gamma 0 0
-		#                  Id:	3611801
-		#        log K source:	NIST46.3
-		#      Delta H source:	NIST46.3
-		#T and ionic strength:	 0.00 25.0
+          log_k 20.194
+          delta_h -92.42 kJ
+          -gamma 0 0
+                    #                  Id:        3611801
+                    #        log K source:        NIST46.3
+                    #      Delta H source:        NIST46.3
+                    #T and ionic strength:         0.00 25.0
 Hg(OH)2 + 2 H+ + 3 Cl- = HgCl3- + 2 H2O
-	log_k 21.194
-	delta_h -94.02 kJ
-	-gamma 0 0
-		#                  Id:	3611802
-		#        log K source:	NIST46.3
-		#      Delta H source:	NIST46.3
-		#T and ionic strength:	 0.00 25.0
+          log_k 21.194
+          delta_h -94.02 kJ
+          -gamma 0 0
+                    #                  Id:        3611802
+                    #        log K source:        NIST46.3
+                    #      Delta H source:        NIST46.3
+                    #T and ionic strength:         0.00 25.0
 Hg(OH)2 + 2 H+ + 4 Cl- = HgCl4-2 + 2 H2O
-	log_k 21.794
-	delta_h -100.72 kJ
-	-gamma 0 0
-		#                  Id:	3611803
-		#        log K source:	NIST46.3
-		#      Delta H source:	NIST46.3
-		#T and ionic strength:	 0.00 25.0
+          log_k 21.794
+          delta_h -100.72 kJ
+          -gamma 0 0
+                    #                  Id:        3611803
+                    #        log K source:        NIST46.3
+                    #      Delta H source:        NIST46.3
+                    #T and ionic strength:         0.00 25.0
 Hg(OH)2 + Cl- + I- + 2 H+ = HgClI + 2 H2O
-	log_k 25.532
-	delta_h -135.3 kJ
-	-gamma 0 0
-		#                  Id:	3611804
-		#        log K source:	NIST2.1.1
-		#      Delta H source:	NIST2.1.1
-		#T and ionic strength:	
+          log_k 25.532
+          delta_h -135.3 kJ
+          -gamma 0 0
+                    #                  Id:        3611804
+                    #        log K source:        NIST2.1.1
+                    #      Delta H source:        NIST2.1.1
+                    #T and ionic strength:        
 Hg(OH)2 + H+ + Cl- = HgClOH + H2O
-	log_k 10.444
-	delta_h -42.72 kJ
-	-gamma 0 0
-		#                  Id:	3611805
-		#        log K source:	NIST46.3
-		#      Delta H source:	NIST46.3
-		#T and ionic strength:	 1.00 25.0
+          log_k 10.444
+          delta_h -42.72 kJ
+          -gamma 0 0
+                    #                  Id:        3611805
+                    #        log K source:        NIST46.3
+                    #      Delta H source:        NIST46.3
+                    #T and ionic strength:         1.00 25.0
 Cu+2 + Cl- = CuCl+
-	log_k 0.2
-	delta_h 8.3 kJ
-	-gamma 4 0
-		#                  Id:	2311800
-		#        log K source:	NIST46.3
-		#      Delta H source:	NIST46.3
-		#T and ionic strength:	 0.00 25.0
+          log_k 0.2
+          delta_h 8.3 kJ
+          -gamma 4 0
+                    #                  Id:        2311800
+                    #        log K source:        NIST46.3
+                    #      Delta H source:        NIST46.3
+                    #T and ionic strength:         0.00 25.0
 Cu+2 + 2 Cl- = CuCl2
-	log_k -0.26
-	delta_h 44.183 kJ
-	-gamma 0 0
-		#                  Id:	2311801
-		#        log K source:	SCD3.02 (1989 IPa)
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	 0.00 25.0
+          log_k -0.26
+          delta_h 44.183 kJ
+          -gamma 0 0
+                    #                  Id:        2311801
+                    #        log K source:        SCD3.02 (1989 IPa)
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:         0.00 25.0
 Cu+2 + 3 Cl- = CuCl3-
-	log_k -2.29
-	delta_h 57.279 kJ
-	-gamma 4 0
-		#                  Id:	2311802
-		#        log K source:	MTQ3.11
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	
+          log_k -2.29
+          delta_h 57.279 kJ
+          -gamma 4 0
+                    #                  Id:        2311802
+                    #        log K source:        MTQ3.11
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:        
 Cu+2 + 4 Cl- = CuCl4-2
-	log_k -4.59
-	delta_h 32.5515 kJ
-	-gamma 5 0
-		#                  Id:	2311803
-		#        log K source:	MTQ3.11
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	
+          log_k -4.59
+          delta_h 32.5515 kJ
+          -gamma 5 0
+                    #                  Id:        2311803
+                    #        log K source:        MTQ3.11
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:        
 Cu+ + 2 Cl- = CuCl2-
-	log_k 5.42
-	delta_h -1.7573 kJ
-	-gamma 4 0
-		#                  Id:	2301800
-		#        log K source:	NIST46.3
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	 0.00 25.0
+          log_k 5.42
+          delta_h -1.7573 kJ
+          -gamma 4 0
+                    #                  Id:        2301800
+                    #        log K source:        NIST46.3
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:         0.00 25.0
 Cu+ + 3 Cl- = CuCl3-2
-	log_k 4.75
-	delta_h 1.0878 kJ
-	-gamma 5 0
-		#                  Id:	2301801
-		#        log K source:	NIST46.3
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	 0.00 25.0
+          log_k 4.75
+          delta_h 1.0878 kJ
+          -gamma 5 0
+                    #                  Id:        2301801
+                    #        log K source:        NIST46.3
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:         0.00 25.0
 Cu+ + Cl- = CuCl
-	log_k 3.1
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	2301802
-		#        log K source:	NIST46.4
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	 0.00 25.0
+          log_k 3.1
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        2301802
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:         0.00 25.0
 Ag+ + Cl- = AgCl
-	log_k 3.31
-	delta_h -12 kJ
-	-gamma 0 0
-		#                  Id:	201800
-		#        log K source:	NIST46.3
-		#      Delta H source:	NIST46.3
-		#T and ionic strength:	 0.00 25.0
+          log_k 3.31
+          delta_h -12 kJ
+          -gamma 0 0
+                    #                  Id:        201800
+                    #        log K source:        NIST46.3
+                    #      Delta H source:        NIST46.3
+                    #T and ionic strength:         0.00 25.0
 Ag+ + 2 Cl- = AgCl2-
-	log_k 5.25
-	delta_h -16 kJ
-	-gamma 0 0
-		#                  Id:	201801
-		#        log K source:	NIST46.3
-		#      Delta H source:	NIST46.3
-		#T and ionic strength:	 0.00 25.0
+          log_k 5.25
+          delta_h -16 kJ
+          -gamma 0 0
+                    #                  Id:        201801
+                    #        log K source:        NIST46.3
+                    #      Delta H source:        NIST46.3
+                    #T and ionic strength:         0.00 25.0
 Ag+ + 3 Cl- = AgCl3-2
-	log_k 5.2
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	201802
-		#        log K source:	NIST46.3
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	 0.00 25.0
+          log_k 5.2
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        201802
+                    #        log K source:        NIST46.3
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:         0.00 25.0
 Ag+ + 4 Cl- = AgCl4-3
-	log_k 5.51
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	201803
-		#        log K source:	MTQ3.11
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	
+          log_k 5.51
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        201803
+                    #        log K source:        MTQ3.11
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:        
 Ni+2 + Cl- = NiCl+
-	log_k 0.408
-	delta_h 2 kJ
-	-gamma 0 0
-		#                  Id:	5401800
-		#        log K source:	NIST46.3
-		#      Delta H source:	NIST46.3
-		#T and ionic strength:	 1.00 25.0
+          log_k 0.408
+          delta_h 2 kJ
+          -gamma 0 0
+                    #                  Id:        5401800
+                    #        log K source:        NIST46.3
+                    #      Delta H source:        NIST46.3
+                    #T and ionic strength:         1.00 25.0
 Ni+2 + 2 Cl- = NiCl2
-	log_k -1.89
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	5401801
-		#        log K source:	SCD3.02 (1989 IPa)
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	 0.00 25.0
+          log_k -1.89
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        5401801
+                    #        log K source:        SCD3.02 (1989 IPa)
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:         0.00 25.0
 Co+2 + Cl- = CoCl+
-	log_k 0.539
-	delta_h 2 kJ
-	-gamma 0 0
-		#                  Id:	2001800
-		#        log K source:	NIST46.4
-		#      Delta H source:	NIST46.4
-		#T and ionic strength:	 0.50 25.0
+          log_k 0.539
+          delta_h 2 kJ
+          -gamma 0 0
+                    #                  Id:        2001800
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        NIST46.4
+                    #T and ionic strength:         0.50 25.0
 Co+3 + Cl- = CoCl+2
-	log_k 2.3085
-	delta_h 16 kJ
-	-gamma 0 0
-		#                  Id:	2011800
-		#        log K source:	NIST46.4
-		#      Delta H source:	NIST46.4
-		#T and ionic strength:	 0.50 25.0
+          log_k 2.3085
+          delta_h 16 kJ
+          -gamma 0 0
+                    #                  Id:        2011800
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        NIST46.4
+                    #T and ionic strength:         0.50 25.0
 Fe+3 + Cl- = FeCl+2
-	log_k 1.48
-	delta_h 23 kJ
-	-gamma 5 0
-		#                  Id:	2811800
-		#        log K source:	NIST46.3
-		#      Delta H source:	NIST46.3
-		#T and ionic strength:	 0.00 25.0
+          log_k 1.48
+          delta_h 23 kJ
+          -gamma 5 0
+                    #                  Id:        2811800
+                    #        log K source:        NIST46.3
+                    #      Delta H source:        NIST46.3
+                    #T and ionic strength:         0.00 25.0
 Fe+3 + 2 Cl- = FeCl2+
-	log_k 2.13
-	delta_h 0 kJ
-	-gamma 5 0
-		#                  Id:	2811801
-		#        log K source:	NIST46.3
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	 0.00 25.0
+          log_k 2.13
+          delta_h 0 kJ
+          -gamma 5 0
+                    #                  Id:        2811801
+                    #        log K source:        NIST46.3
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:         0.00 25.0
 Fe+3 + 3 Cl- = FeCl3
-	log_k 1.13
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	2811802
-		#        log K source:	Nord90
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	 0.00 25.0
+          log_k 1.13
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        2811802
+                    #        log K source:        Nord90
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:         0.00 25.0
 Mn+2 + Cl- = MnCl+
-	log_k 0.1
-	delta_h 0 kJ
-	-gamma 5 0
-		#                  Id:	4701800
-		#        log K source:	NIST46.3
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	 0.00 20.0
+          log_k 0.1
+          delta_h 0 kJ
+          -gamma 5 0
+                    #                  Id:        4701800
+                    #        log K source:        NIST46.3
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:         0.00 20.0
 Mn+2 + 2 Cl- = MnCl2
-	log_k 0.25
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	4701801
-		#        log K source:	Nord90
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	 0.00 25.0
+          log_k 0.25
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        4701801
+                    #        log K source:        Nord90
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:         0.00 25.0
 Mn+2 + 3 Cl- = MnCl3-
-	log_k -0.31
-	delta_h 0 kJ
-	-gamma 5 0
-		#                  Id:	4701802
-		#        log K source:	Nord90
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	 0.00 25.0
+          log_k -0.31
+          delta_h 0 kJ
+          -gamma 5 0
+                    #                  Id:        4701802
+                    #        log K source:        Nord90
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:         0.00 25.0
 Cr(OH)2+ + 2 H+ + Cl- = CrCl+2 + 2 H2O
-	log_k 9.6808
-	delta_h -103.62 kJ
-	-gamma 0 0
-		#                  Id:	2111800
-		#        log K source:	NIST46.3
-		#      Delta H source:	NIST46.3
-		#T and ionic strength:	 1.00 25.0
+          log_k 9.6808
+          delta_h -103.62 kJ
+          -gamma 0 0
+                    #                  Id:        2111800
+                    #        log K source:        NIST46.3
+                    #      Delta H source:        NIST46.3
+                    #T and ionic strength:         1.00 25.0
 Cr(OH)2+ + 2 Cl- + 2 H+ = CrCl2+ + 2 H2O
-	log_k 8.658
-	delta_h -39.2208 kJ
-	-gamma 0 0
-		#                  Id:	2111801
-		#        log K source:	MTQ3.11
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	
+          log_k 8.658
+          delta_h -39.2208 kJ
+          -gamma 0 0
+                    #                  Id:        2111801
+                    #        log K source:        MTQ3.11
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:        
 Cr(OH)2+ + 2 Cl- + H+ = CrOHCl2 + H2O
-	log_k 2.9627
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	2111802
-		#        log K source:	MTQ3.11
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	
+          log_k 2.9627
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        2111802
+                    #        log K source:        MTQ3.11
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:        
 VO+2 + Cl- = VOCl+
-	log_k 0.448
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	9021800
-		#        log K source:	NIST46.3
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	 1.00 20.0
+          log_k 0.448
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        9021800
+                    #        log K source:        NIST46.3
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:         1.00 20.0
 U+4 + Cl- = UCl+3
-	log_k 1.7
-	delta_h -20 kJ
-	-gamma 0 0
-		#                  Id:	8911800
-		#        log K source:	NIST46.3
-		#      Delta H source:	NIST46.3
-		#T and ionic strength:	 0.00 25.0
+          log_k 1.7
+          delta_h -20 kJ
+          -gamma 0 0
+                    #                  Id:        8911800
+                    #        log K source:        NIST46.3
+                    #      Delta H source:        NIST46.3
+                    #T and ionic strength:         0.00 25.0
 UO2+2 + Cl- = UO2Cl+
-	log_k 0.21
-	delta_h 16 kJ
-	-gamma 0 0
-		#                  Id:	8931800
-		#        log K source:	NIST46.3
-		#      Delta H source:	NIST46.3
-		#T and ionic strength:	 0.00 25.0
+          log_k 0.21
+          delta_h 16 kJ
+          -gamma 0 0
+                    #                  Id:        8931800
+                    #        log K source:        NIST46.3
+                    #      Delta H source:        NIST46.3
+                    #T and ionic strength:         0.00 25.0
 Be+2 + Cl- = BeCl+
-	log_k 0.2009
-	delta_h 0 kJ
-	-gamma 5 0
-		#                  Id:	1101801
-		#        log K source:	NIST46.4
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	 0.70 20.0
+          log_k 0.2009
+          delta_h 0 kJ
+          -gamma 5 0
+                    #                  Id:        1101801
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:         0.70 20.0
 Sn(OH)2 + 2 H+ + Br- = SnBr+ + 2 H2O
-	log_k 8.254
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	7901301
-		#        log K source:	NIST46.4
-		#      Delta H source:	NIST46.4
-		#T and ionic strength:	 0.00 25.0
+          log_k 8.254
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        7901301
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        NIST46.4
+                    #T and ionic strength:         0.00 25.0
 Sn(OH)2 + 2 H+ + 2 Br- = SnBr2 + 2 H2O
-	log_k 8.794
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	7901302
-		#        log K source:	NIST46.4
-		#      Delta H source:	NIST46.4
-		#T and ionic strength:	 0.00 25.0
+          log_k 8.794
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        7901302
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        NIST46.4
+                    #T and ionic strength:         0.00 25.0
 Sn(OH)2 + 2 H+ + 3 Br- = SnBr3- + 2 H2O
-	log_k 7.48
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	7901303
-		#        log K source:	NIST46.4
-		#      Delta H source:	NIST46.4
-		#T and ionic strength:	 3.00 25.0
+          log_k 7.48
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        7901303
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        NIST46.4
+                    #T and ionic strength:         3.00 25.0
 Pb+2 + Br- = PbBr+
-	log_k 1.7
-	delta_h 8 kJ
-	-gamma 0 0
-		#                  Id:	6001300
-		#        log K source:	NIST46.3
-		#      Delta H source:	NIST46.3
-		#T and ionic strength:	 0.00 25.0
+          log_k 1.7
+          delta_h 8 kJ
+          -gamma 0 0
+                    #                  Id:        6001300
+                    #        log K source:        NIST46.3
+                    #      Delta H source:        NIST46.3
+                    #T and ionic strength:         0.00 25.0
 Pb+2 + 2 Br- = PbBr2
-	log_k 2.6
-	delta_h -4 kJ
-	-gamma 0 0
-		#                  Id:	6001301
-		#        log K source:	NIST46.3
-		#      Delta H source:	NIST46.3
-		#T and ionic strength:	 0.00 25.0
+          log_k 2.6
+          delta_h -4 kJ
+          -gamma 0 0
+                    #                  Id:        6001301
+                    #        log K source:        NIST46.3
+                    #      Delta H source:        NIST46.3
+                    #T and ionic strength:         0.00 25.0
 Tl+ + Br- = TlBr
-	log_k 0.91
-	delta_h -12 kJ
-	-gamma 0 0
-		#                  Id:	8701300
-		#        log K source:	NIST46.3
-		#      Delta H source:	NIST46.3
-		#T and ionic strength:	 0.00 25.0
+          log_k 0.91
+          delta_h -12 kJ
+          -gamma 0 0
+                    #                  Id:        8701300
+                    #        log K source:        NIST46.3
+                    #      Delta H source:        NIST46.3
+                    #T and ionic strength:         0.00 25.0
 Tl+ + 2 Br- = TlBr2-
-	log_k -0.384
-	delta_h 12.36 kJ
-	-gamma 0 0
-		#                  Id:	8701301
-		#        log K source:	NIST46.3
-		#      Delta H source:	NIST2.1.1
-		#T and ionic strength:	 4.00 25.0
+          log_k -0.384
+          delta_h 12.36 kJ
+          -gamma 0 0
+                    #                  Id:        8701301
+                    #        log K source:        NIST46.3
+                    #      Delta H source:        NIST2.1.1
+                    #T and ionic strength:         4.00 25.0
 Tl+ + Br- + Cl- = TlBrCl-
-	log_k 0.8165
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	8701302
-		#        log K source:	MTQ3.11
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	
+          log_k 0.8165
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        8701302
+                    #        log K source:        MTQ3.11
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:        
 Tl+ + I- + Br- = TlIBr-
-	log_k 2.185
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	8703802
-		#        log K source:	MTQ3.11
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	
+          log_k 2.185
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        8703802
+                    #        log K source:        MTQ3.11
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:        
 Tl(OH)3 + 3 H+ + Br- = TlBr+2 + 3 H2O
-	log_k 12.803
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	8711300
-		#        log K source:	NIST46.3
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	 1.00 25.0
+          log_k 12.803
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        8711300
+                    #        log K source:        NIST46.3
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:         1.00 25.0
 Tl(OH)3 + 3 H+ + 2 Br- = TlBr2+ + 3 H2O
-	log_k 20.711
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	8711301
-		#        log K source:	NIST46.3
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	 1.00 25.0
+          log_k 20.711
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        8711301
+                    #        log K source:        NIST46.3
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:         1.00 25.0
 Tl(OH)3 + 3 Br- + 3 H+ = TlBr3 + 3 H2O
-	log_k 27.0244
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	8711302
-		#        log K source:	MTQ3.11
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	
+          log_k 27.0244
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        8711302
+                    #        log K source:        MTQ3.11
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:        
 Tl(OH)3 + 4 Br- + 3 H+ = TlBr4- + 3 H2O
-	log_k 31.1533
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	8711303
-		#        log K source:	MTQ3.11
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	
+          log_k 31.1533
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        8711303
+                    #        log K source:        MTQ3.11
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:        
 Zn+2 + Br- = ZnBr+
-	log_k -0.07
-	delta_h 1 kJ
-	-gamma 0 0
-		#                  Id:	9501300
-		#        log K source:	NIST46.3
-		#      Delta H source:	NIST46.3
-		#T and ionic strength:	 0.00 25.0
+          log_k -0.07
+          delta_h 1 kJ
+          -gamma 0 0
+                    #                  Id:        9501300
+                    #        log K source:        NIST46.3
+                    #      Delta H source:        NIST46.3
+                    #T and ionic strength:         0.00 25.0
 Zn+2 + 2 Br- = ZnBr2
-	log_k -0.98
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	9501301
-		#        log K source:	MTQ3.11
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	
+          log_k -0.98
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        9501301
+                    #        log K source:        MTQ3.11
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:        
 Cd+2 + Br- = CdBr+
-	log_k 2.15
-	delta_h -3 kJ
-	-gamma 0 0
-		#                  Id:	1601300
-		#        log K source:	NIST46.3
-		#      Delta H source:	NIST46.3
-		#T and ionic strength:	 0.00 25.0
+          log_k 2.15
+          delta_h -3 kJ
+          -gamma 0 0
+                    #                  Id:        1601300
+                    #        log K source:        NIST46.3
+                    #      Delta H source:        NIST46.3
+                    #T and ionic strength:         0.00 25.0
 Cd+2 + 2 Br- = CdBr2
-	log_k 3
-	delta_h -3 kJ
-	-gamma 0 0
-		#                  Id:	1601301
-		#        log K source:	NIST46.3
-		#      Delta H source:	NIST46.3
-		#T and ionic strength:	 0.00 25.0
+          log_k 3
+          delta_h -3 kJ
+          -gamma 0 0
+                    #                  Id:        1601301
+                    #        log K source:        NIST46.3
+                    #      Delta H source:        NIST46.3
+                    #T and ionic strength:         0.00 25.0
 Hg(OH)2 + 2 H+ + Br- = HgBr+ + 2 H2O
-	log_k 15.803
-	delta_h -81.92 kJ
-	-gamma 0 0
-		#                  Id:	3611301
-		#        log K source:	NIST46.3
-		#      Delta H source:	NIST46.3
-		#T and ionic strength:	 0.50 25.0
+          log_k 15.803
+          delta_h -81.92 kJ
+          -gamma 0 0
+                    #                  Id:        3611301
+                    #        log K source:        NIST46.3
+                    #      Delta H source:        NIST46.3
+                    #T and ionic strength:         0.50 25.0
 Hg(OH)2 + 2 H+ + 2 Br- = HgBr2 + 2 H2O
-	log_k 24.2725
-	delta_h -127.12 kJ
-	-gamma 0 0
-		#                  Id:	3611302
-		#        log K source:	NIST46.3
-		#      Delta H source:	NIST46.3
-		#T and ionic strength:	 0.50 25.0
+          log_k 24.2725
+          delta_h -127.12 kJ
+          -gamma 0 0
+                    #                  Id:        3611302
+                    #        log K source:        NIST46.3
+                    #      Delta H source:        NIST46.3
+                    #T and ionic strength:         0.50 25.0
 Hg(OH)2 + 2 H+ + 3 Br- = HgBr3- + 2 H2O
-	log_k 26.7025
-	delta_h -138.82 kJ
-	-gamma 0 0
-		#                  Id:	3611303
-		#        log K source:	NIST46.3
-		#      Delta H source:	NIST46.3
-		#T and ionic strength:	 0.50 25.0
+          log_k 26.7025
+          delta_h -138.82 kJ
+          -gamma 0 0
+                    #                  Id:        3611303
+                    #        log K source:        NIST46.3
+                    #      Delta H source:        NIST46.3
+                    #T and ionic strength:         0.50 25.0
 Hg(OH)2 + 2 H+ + 4 Br- = HgBr4-2 + 2 H2O
-	log_k 27.933
-	delta_h -153.72 kJ
-	-gamma 0 0
-		#                  Id:	3611304
-		#        log K source:	NIST46.3
-		#      Delta H source:	NIST46.3
-		#T and ionic strength:	 0.50 25.0
+          log_k 27.933
+          delta_h -153.72 kJ
+          -gamma 0 0
+                    #                  Id:        3611304
+                    #        log K source:        NIST46.3
+                    #      Delta H source:        NIST46.3
+                    #T and ionic strength:         0.50 25.0
 Hg(OH)2 + Br- + Cl- + 2 H+ = HgBrCl + 2 H2O
-	log_k 22.1811
-	delta_h -113.77 kJ
-	-gamma 0 0
-		#                  Id:	3611305
-		#        log K source:	NIST2.1.1
-		#      Delta H source:	NIST2.1.1
-		#T and ionic strength:	
+          log_k 22.1811
+          delta_h -113.77 kJ
+          -gamma 0 0
+                    #                  Id:        3611305
+                    #        log K source:        NIST2.1.1
+                    #      Delta H source:        NIST2.1.1
+                    #T and ionic strength:        
 Hg(OH)2 + Br- + I- + 2 H+ = HgBrI + 2 H2O
-	log_k 27.3133
-	delta_h -151.27 kJ
-	-gamma 0 0
-		#                  Id:	3611306
-		#        log K source:	NIST2.1.1
-		#      Delta H source:	NIST2.1.1
-		#T and ionic strength:	
+          log_k 27.3133
+          delta_h -151.27 kJ
+          -gamma 0 0
+                    #                  Id:        3611306
+                    #        log K source:        NIST2.1.1
+                    #      Delta H source:        NIST2.1.1
+                    #T and ionic strength:        
 Hg(OH)2 + Br- + 3 I- + 2 H+ = HgBrI3-2 + 2 H2O
-	log_k 34.2135
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	3611307
-		#        log K source:	MTQ3.11
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	
+          log_k 34.2135
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        3611307
+                    #        log K source:        MTQ3.11
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:        
 Hg(OH)2 + 2 Br- + 2 I- + 2 H+ = HgBr2I2-2 + 2 H2O
-	log_k 32.3994
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	3611308
-		#        log K source:	MTQ3.11
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	
+          log_k 32.3994
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        3611308
+                    #        log K source:        MTQ3.11
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:        
 Hg(OH)2 + 3 Br- + I- + 2 H+ = HgBr3I-2 + 2 H2O
-	log_k 30.1528
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	3611309
-		#        log K source:	MTQ3.11
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	
+          log_k 30.1528
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        3611309
+                    #        log K source:        MTQ3.11
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:        
 Hg(OH)2 + H+ + Br- = HgBrOH + H2O
-	log_k 12.433
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	3613301
-		#        log K source:	NIST46.3
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	 0.50 25.0
+          log_k 12.433
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        3613301
+                    #        log K source:        NIST46.3
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:         0.50 25.0
 Ag+ + Br- = AgBr
-	log_k 4.6
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	201300
-		#        log K source:	NIST46.3
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	 0.00 25.0
+          log_k 4.6
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        201300
+                    #        log K source:        NIST46.3
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:         0.00 25.0
 Ag+ + 2 Br- = AgBr2-
-	log_k 7.5
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	201301
-		#        log K source:	NIST46.3
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	 0.00 25.0
+          log_k 7.5
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        201301
+                    #        log K source:        NIST46.3
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:         0.00 25.0
 Ag+ + 3 Br- = AgBr3-2
-	log_k 8.1
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	201302
-		#        log K source:	NIST46.3
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	 0.00 25.0
+          log_k 8.1
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        201302
+                    #        log K source:        NIST46.3
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:         0.00 25.0
 Ni+2 + Br- = NiBr+
-	log_k 0.5
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	5401300
-		#        log K source:	MTQ3.11
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	
+          log_k 0.5
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        5401300
+                    #        log K source:        MTQ3.11
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:        
 Cr(OH)2+ + Br- + 2 H+ = CrBr+2 + 2 H2O
-	log_k 7.5519
-	delta_h -46.9068 kJ
-	-gamma 0 0
-		#                  Id:	2111300
-		#        log K source:	MTQ3.11
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	
+          log_k 7.5519
+          delta_h -46.9068 kJ
+          -gamma 0 0
+                    #                  Id:        2111300
+                    #        log K source:        MTQ3.11
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:        
 Be+2 + Br- = BeBr+
-	log_k 0.1009
-	delta_h 0 kJ
-	-gamma 5 0
-		#                  Id:	1101301
-		#        log K source:	NIST46.4
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	 0.70 20.0
+          log_k 0.1009
+          delta_h 0 kJ
+          -gamma 5 0
+                    #                  Id:        1101301
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:         0.70 20.0
 Pb+2 + I- = PbI+
-	log_k 2
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	6003800
-		#        log K source:	NIST46.3
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	 0.00 25.0
+          log_k 2
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        6003800
+                    #        log K source:        NIST46.3
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:         0.00 25.0
 Pb+2 + 2 I- = PbI2
-	log_k 3.2
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	6003801
-		#        log K source:	NIST46.3
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	 0.00 25.0
+          log_k 3.2
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        6003801
+                    #        log K source:        NIST46.3
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:         0.00 25.0
 Tl+ + I- = TlI
-	log_k 1.4279
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	8703800
-		#        log K source:	MTQ3.11
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	
+          log_k 1.4279
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        8703800
+                    #        log K source:        MTQ3.11
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:        
 Tl+ + 2 I- = TlI2-
-	log_k 1.8588
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	8703801
-		#        log K source:	MTQ3.11
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	
+          log_k 1.8588
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        8703801
+                    #        log K source:        MTQ3.11
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:        
 Tl(OH)3 + 4 I- + 3 H+ = TlI4- + 3 H2O
-	log_k 34.7596
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	8713800
-		#        log K source:	MTQ3.11
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	
+          log_k 34.7596
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        8713800
+                    #        log K source:        MTQ3.11
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:        
 Zn+2 + I- = ZnI+
-	log_k -2.0427
-	delta_h -4 kJ
-	-gamma 0 0
-		#                  Id:	9503800
-		#        log K source:	NIST46.3
-		#      Delta H source:	NIST46.3
-		#T and ionic strength:	 3.00 25.0
+          log_k -2.0427
+          delta_h -4 kJ
+          -gamma 0 0
+                    #                  Id:        9503800
+                    #        log K source:        NIST46.3
+                    #      Delta H source:        NIST46.3
+                    #T and ionic strength:         3.00 25.0
 Zn+2 + 2 I- = ZnI2
-	log_k -1.69
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	9503801
-		#        log K source:	MTQ3.11
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	
+          log_k -1.69
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        9503801
+                    #        log K source:        MTQ3.11
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:        
 Cd+2 + I- = CdI+
-	log_k 2.28
-	delta_h -9.6 kJ
-	-gamma 0 0
-		#                  Id:	1603800
-		#        log K source:	NIST46.3
-		#      Delta H source:	NIST46.3
-		#T and ionic strength:	 0.00 25.0
+          log_k 2.28
+          delta_h -9.6 kJ
+          -gamma 0 0
+                    #                  Id:        1603800
+                    #        log K source:        NIST46.3
+                    #      Delta H source:        NIST46.3
+                    #T and ionic strength:         0.00 25.0
 Cd+2 + 2 I- = CdI2
-	log_k 3.92
-	delta_h -12 kJ
-	-gamma 0 0
-		#                  Id:	1603801
-		#        log K source:	NIST46.3
-		#      Delta H source:	NIST46.3
-		#T and ionic strength:	 0.00 25.0
+          log_k 3.92
+          delta_h -12 kJ
+          -gamma 0 0
+                    #                  Id:        1603801
+                    #        log K source:        NIST46.3
+                    #      Delta H source:        NIST46.3
+                    #T and ionic strength:         0.00 25.0
 Hg(OH)2 + 2 H+ + I- = HgI+ + 2 H2O
-	log_k 19.603
-	delta_h -111.22 kJ
-	-gamma 0 0
-		#                  Id:	3613801
-		#        log K source:	NIST46.4
-		#      Delta H source:	NIST46.4
-		#T and ionic strength:	 0.50 25.0
+          log_k 19.603
+          delta_h -111.22 kJ
+          -gamma 0 0
+                    #                  Id:        3613801
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        NIST46.4
+                    #T and ionic strength:         0.50 25.0
 Hg(OH)2 + 2 H+ + 2 I- = HgI2 + 2 H2O
-	log_k 30.8225
-	delta_h -182.72 kJ
-	-gamma 0 0
-		#                  Id:	3613802
-		#        log K source:	NIST46.4
-		#      Delta H source:	NIST46.4
-		#T and ionic strength:	 0.50 25.0
+          log_k 30.8225
+          delta_h -182.72 kJ
+          -gamma 0 0
+                    #                  Id:        3613802
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        NIST46.4
+                    #T and ionic strength:         0.50 25.0
 Hg(OH)2 + 2 H+ + 3 I- = HgI3- + 2 H2O
-	log_k 34.6025
-	delta_h -194.22 kJ
-	-gamma 0 0
-		#                  Id:	3613803
-		#        log K source:	NIST46.4
-		#      Delta H source:	NIST2.1.1
-		#T and ionic strength:	 0.50 25.0
+          log_k 34.6025
+          delta_h -194.22 kJ
+          -gamma 0 0
+                    #                  Id:        3613803
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        NIST2.1.1
+                    #T and ionic strength:         0.50 25.0
 Hg(OH)2 + 2 H+ + 4 I- = HgI4-2 + 2 H2O
-	log_k 36.533
-	delta_h -220.72 kJ
-	-gamma 0 0
-		#                  Id:	3613804
-		#        log K source:	NIST46.4
-		#      Delta H source:	NIST46.4
-		#T and ionic strength:	 0.50 25.0
+          log_k 36.533
+          delta_h -220.72 kJ
+          -gamma 0 0
+                    #                  Id:        3613804
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        NIST46.4
+                    #T and ionic strength:         0.50 25.0
 Ag+ + I- = AgI
-	log_k 6.6
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	203800
-		#        log K source:	NIST46.3
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	 0.00 18.0
+          log_k 6.6
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        203800
+                    #        log K source:        NIST46.3
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:         0.00 18.0
 Ag+ + 2 I- = AgI2-
-	log_k 11.7
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	203801
-		#        log K source:	NIST46.3
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	 0.00 18.0
+          log_k 11.7
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        203801
+                    #        log K source:        NIST46.3
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:         0.00 18.0
 Ag+ + 3 I- = AgI3-2
-	log_k 12.6
-	delta_h -122 kJ
-	-gamma 0 0
-		#                  Id:	203802
-		#        log K source:	NIST46.3
-		#      Delta H source:	NIST46.3
-		#T and ionic strength:	 0.00 25.0
+          log_k 12.6
+          delta_h -122 kJ
+          -gamma 0 0
+                    #                  Id:        203802
+                    #        log K source:        NIST46.3
+                    #      Delta H source:        NIST46.3
+                    #T and ionic strength:         0.00 25.0
 Ag+ + 4 I- = AgI4-3
-	log_k 14.229
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	203803
-		#        log K source:	NIST46.3
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	 2.00 25.0
+          log_k 14.229
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        203803
+                    #        log K source:        NIST46.3
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:         2.00 25.0
 Cr(OH)2+ + I- + 2 H+ = CrI+2 + 2 H2O
-	log_k 4.8289
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	2113800
-		#        log K source:	MTQ3.11
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	
+          log_k 4.8289
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        2113800
+                    #        log K source:        MTQ3.11
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:        
 H+ + HS- = H2S
-	log_k 7.02
-	delta_h -22 kJ
-	-gamma 0 0
-		#                  Id:	3307300
-		#        log K source:	NIST46.3
-		#      Delta H source:	NIST46.3
-		#T and ionic strength:	 0.00 25.0
+          log_k 7.02
+          delta_h -22 kJ
+          -gamma 0 0
+                    #                  Id:        3307300
+                    #        log K source:        NIST46.3
+                    #      Delta H source:        NIST46.3
+                    #T and ionic strength:         0.00 25.0
 Pb+2 + 2 HS- = Pb(HS)2
-	log_k 15.27
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	6007300
-		#        log K source:	MTQ3.11
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	
+          log_k 15.27
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        6007300
+                    #        log K source:        MTQ3.11
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:        
 Pb+2 + 3 HS- = Pb(HS)3-
-	log_k 16.57
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	6007301
-		#        log K source:	MTQ3.11
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	
+          log_k 16.57
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        6007301
+                    #        log K source:        MTQ3.11
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:        
 Tl+ + HS- = TlHS
-	log_k 2.474
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	8707300
-		#        log K source:	NIST46.3
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	 1.00 25.0
+          log_k 2.474
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        8707300
+                    #        log K source:        NIST46.3
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:         1.00 25.0
 2 Tl+ + HS- = Tl2HS+
-	log_k 5.974
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	8707301
-		#        log K source:	NIST46.3
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	 1.00 25.0
+          log_k 5.974
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        8707301
+                    #        log K source:        NIST46.3
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:         1.00 25.0
 2 Tl+ + 3 HS- + H2O = Tl2OH(HS)3-2 + H+
-	log_k 1.0044
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	8707302
-		#        log K source:	MTQ3.11
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	
+          log_k 1.0044
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        8707302
+                    #        log K source:        MTQ3.11
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:        
 2 Tl+ + 2 HS- + 2 H2O = Tl2(OH)2(HS)2-2 + 2 H+
-	log_k -11.0681
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	8707303
-		#        log K source:	MTQ3.11
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	
+          log_k -11.0681
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        8707303
+                    #        log K source:        MTQ3.11
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:        
 Zn+2 + 2 HS- = Zn(HS)2
-	log_k 12.82
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	9507300
-		#        log K source:	DHa1993
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	 0.00 25.0
+          log_k 12.82
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        9507300
+                    #        log K source:        DHa1993
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:         0.00 25.0
 Zn+2 + 3 HS- = Zn(HS)3-
-	log_k 16.1
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	9507301
-		#        log K source:	MTQ3.11
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	
+          log_k 16.1
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        9507301
+                    #        log K source:        MTQ3.11
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:        
 Zn+2 + 3 HS- = ZnS(HS)2-2 + H+
-	log_k 6.12
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	9507302
-		#        log K source:	DHa1993
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	 0.00 25.0
+          log_k 6.12
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        9507302
+                    #        log K source:        DHa1993
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:         0.00 25.0
 Zn+2 + 2 HS- + 2 HS- = Zn(HS)4-2
-	log_k 14.64
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	9507303
-		#        log K source:	DHa1993
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	 0.00 25.0
+          log_k 14.64
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        9507303
+                    #        log K source:        DHa1993
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:         0.00 25.0
 Zn+2 + 2 HS- = ZnS(HS)- + H+
-	log_k 6.81
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	9507304
-		#        log K source:	DHa1993
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	 0.00 25.0
+          log_k 6.81
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        9507304
+                    #        log K source:        DHa1993
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:         0.00 25.0
 Cd+2 + HS- = CdHS+
-	log_k 8.008
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	1607300
-		#        log K source:	NIST46.3
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	 1.00 25.0
+          log_k 8.008
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        1607300
+                    #        log K source:        NIST46.3
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:         1.00 25.0
 Cd+2 + 2 HS- = Cd(HS)2
-	log_k 15.212
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	1607301
-		#        log K source:	NIST46.3
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	 1.00 25.0
+          log_k 15.212
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        1607301
+                    #        log K source:        NIST46.3
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:         1.00 25.0
 Cd+2 + 3 HS- = Cd(HS)3-
-	log_k 17.112
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	1607302
-		#        log K source:	NIST46.3
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	 1.00 25.0
+          log_k 17.112
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        1607302
+                    #        log K source:        NIST46.3
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:         1.00 25.0
 Cd+2 + 4 HS- = Cd(HS)4-2
-	log_k 19.308
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	1607303
-		#        log K source:	NIST46.3
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	 1.00 25.0
+          log_k 19.308
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        1607303
+                    #        log K source:        NIST46.3
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:         1.00 25.0
 Hg(OH)2 + 2 HS- = HgS2-2 + 2 H2O
-	log_k 29.414
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	3617300
-		#        log K source:	NIST46.4
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	 1.00 20.0
+          log_k 29.414
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        3617300
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:         1.00 20.0
 Hg(OH)2 + 2 H+ + 2 HS- = Hg(HS)2 + 2 H2O
-	log_k 44.516
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	3617301
-		#        log K source:	NIST46.3
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	 1.00 20.0
+          log_k 44.516
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        3617301
+                    #        log K source:        NIST46.3
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:         1.00 20.0
 Hg(OH)2 + H+ + 2 HS- = HgHS2- + 2 H2O
-	log_k 38.122
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	3617302
-		#        log K source:	NIST46.4
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	 1.00 20.0
+          log_k 38.122
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        3617302
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:         1.00 20.0
 Cu+2 + 3 HS- = Cu(HS)3-
-	log_k 25.899
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	2317300
-		#        log K source:	MTQ3.11
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	
+          log_k 25.899
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        2317300
+                    #        log K source:        MTQ3.11
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:        
 Ag+ + HS- = AgHS
-	log_k 13.8145
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	207300
-		#        log K source:	NIST46.3
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	 0.10 20.0
+          log_k 13.8145
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        207300
+                    #        log K source:        NIST46.3
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:         0.10 20.0
 Ag+ + 2 HS- = Ag(HS)2-
-	log_k 17.9145
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	207301
-		#        log K source:	NIST46.3
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	 0.10 20.0
+          log_k 17.9145
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        207301
+                    #        log K source:        NIST46.3
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:         0.10 20.0
 Fe+2 + 2 HS- = Fe(HS)2
-	log_k 8.95
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	2807300
-		#        log K source:	MTQ3.11
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	
+          log_k 8.95
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        2807300
+                    #        log K source:        MTQ3.11
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:        
 Fe+2 + 3 HS- = Fe(HS)3-
-	log_k 10.987
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	2807301
-		#        log K source:	MTQ3.11
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	
+          log_k 10.987
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        2807301
+                    #        log K source:        MTQ3.11
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:        
 HS- = S2-2 + H+
-	log_k -11.7828
-	delta_h 46.4 kJ
-	-gamma 0 0
-	-no_check
-		#                  Id:	7317300
-		#        log K source:	NIST2.1.1
-		#      Delta H source:	NIST2.1.1
-		#T and ionic strength:	
+          log_k -11.7828
+          delta_h 46.4 kJ
+          -gamma 0 0
+          -no_check
+                    #                  Id:        7317300
+                    #        log K source:        NIST2.1.1
+                    #      Delta H source:        NIST2.1.1
+                    #T and ionic strength:        
 HS- = S3-2 + H+
-	log_k -10.7667
-	delta_h 42.2 kJ
-	-gamma 0 0
-	-no_check
-		#                  Id:	7317301
-		#        log K source:	NIST2.1.1
-		#      Delta H source:	NIST2.1.1
-		#T and ionic strength:	
+          log_k -10.7667
+          delta_h 42.2 kJ
+          -gamma 0 0
+          -no_check
+                    #                  Id:        7317301
+                    #        log K source:        NIST2.1.1
+                    #      Delta H source:        NIST2.1.1
+                    #T and ionic strength:        
 HS- = S4-2 + H+
-	log_k -9.9608
-	delta_h 39.3 kJ
-	-gamma 0 0
-	-no_check
-		#                  Id:	7317302
-		#        log K source:	NIST2.1.1
-		#      Delta H source:	NIST2.1.1
-		#T and ionic strength:	
+          log_k -9.9608
+          delta_h 39.3 kJ
+          -gamma 0 0
+          -no_check
+                    #                  Id:        7317302
+                    #        log K source:        NIST2.1.1
+                    #      Delta H source:        NIST2.1.1
+                    #T and ionic strength:        
 HS- = S5-2 + H+
-	log_k -9.3651
-	delta_h 37.6 kJ
-	-gamma 0 0
-	-no_check
-		#                  Id:	7317303
-		#        log K source:	NIST2.1.1
-		#      Delta H source:	NIST2.1.1
-		#T and ionic strength:	
+          log_k -9.3651
+          delta_h 37.6 kJ
+          -gamma 0 0
+          -no_check
+                    #                  Id:        7317303
+                    #        log K source:        NIST2.1.1
+                    #      Delta H source:        NIST2.1.1
+                    #T and ionic strength:        
 HS- = S6-2 + H+
-	log_k -9.881
-	delta_h 0 kJ
-	-gamma 0 0
-	-no_check
-		#                  Id:	7317304
-		#        log K source:	MTQ3.11
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	
+          log_k -9.881
+          delta_h 0 kJ
+          -gamma 0 0
+          -no_check
+                    #                  Id:        7317304
+                    #        log K source:        MTQ3.11
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:        
 2 Sb(OH)3 + 4 HS- + 2 H+ = Sb2S4-2 + 6 H2O
-	log_k 49.3886
-	delta_h -321.78 kJ
-	-gamma 0 0
-		#                  Id:	7407300
-		#        log K source:	NIST2.1.1
-		#      Delta H source:	NIST2.1.1
-		#T and ionic strength:	
+          log_k 49.3886
+          delta_h -321.78 kJ
+          -gamma 0 0
+                    #                  Id:        7407300
+                    #        log K source:        NIST2.1.1
+                    #      Delta H source:        NIST2.1.1
+                    #T and ionic strength:        
 Cu+ + 2 HS- = Cu(S4)2-3 + 2 H+
-	log_k 3.39
-	delta_h 0 kJ
-	-gamma 23 0
-	-no_check
-		#                  Id:	2307300
-		#        log K source:	MTQ3.11
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	
+          log_k 3.39
+          delta_h 0 kJ
+          -gamma 23 0
+          -no_check
+                    #                  Id:        2307300
+                    #        log K source:        MTQ3.11
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:        
 Cu+ + 2 HS- = CuS4S5-3 + 2 H+
-	log_k 2.66
-	delta_h 0 kJ
-	-gamma 25 0
-	-no_check
-		#                  Id:	2307301
-		#        log K source:	MTQ3.11
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	
+          log_k 2.66
+          delta_h 0 kJ
+          -gamma 25 0
+          -no_check
+                    #                  Id:        2307301
+                    #        log K source:        MTQ3.11
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:        
 Ag+ + 2 HS- = Ag(S4)2-3 + 2 H+
-	log_k 0.991
-	delta_h 0 kJ
-	-gamma 22 0
-	-no_check
-		#                  Id:	207302
-		#        log K source:	MTQ3.11
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	
+          log_k 0.991
+          delta_h 0 kJ
+          -gamma 22 0
+          -no_check
+                    #                  Id:        207302
+                    #        log K source:        MTQ3.11
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:        
 Ag+ + 2 HS- = AgS4S5-3 + 2 H+
-	log_k 0.68
-	delta_h 0 kJ
-	-gamma 24 0
-	-no_check
-		#                  Id:	207303
-		#        log K source:	MTQ3.11
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	
+          log_k 0.68
+          delta_h 0 kJ
+          -gamma 24 0
+          -no_check
+                    #                  Id:        207303
+                    #        log K source:        MTQ3.11
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:        
 Ag+ + 2 HS- = Ag(HS)S4-2 + H+
-	log_k 10.431
-	delta_h 0 kJ
-	-gamma 15 0
-	-no_check
-		#                  Id:	207304
-		#        log K source:	MTQ3.11
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	
+          log_k 10.431
+          delta_h 0 kJ
+          -gamma 15 0
+          -no_check
+                    #                  Id:        207304
+                    #        log K source:        MTQ3.11
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:        
 H+ + SO4-2 = HSO4-
-	log_k 1.99
-	delta_h 22 kJ
-	-gamma 4.5 0
-		#                  Id:	3307320
-		#        log K source:	NIST46.3
-		#      Delta H source:	NIST46.3
-		#T and ionic strength:	 0.00 25.0
+          log_k 1.99
+          delta_h 22 kJ
+          -gamma 4.5 0
+                    #                  Id:        3307320
+                    #        log K source:        NIST46.3
+                    #      Delta H source:        NIST46.3
+                    #T and ionic strength:         0.00 25.0
 NH4+ + SO4-2 = NH4SO4-
-	log_k 1.03
-	delta_h 0 kJ
-	-gamma 5 0
-		#                  Id:	4907320
-		#        log K source:	NIST46.3
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	 0.00 25.0
+          log_k 1.03
+          delta_h 0 kJ
+          -gamma 5 0
+                    #                  Id:        4907320
+                    #        log K source:        NIST46.3
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:         0.00 25.0
 Pb+2 + SO4-2 = PbSO4
-	log_k 2.69
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	6007320
-		#        log K source:	NIST46.3
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	 0.00 25.0
+          log_k 2.69
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        6007320
+                    #        log K source:        NIST46.3
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:         0.00 25.0
 Pb+2 + 2 SO4-2 = Pb(SO4)2-2
-	log_k 3.47
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	6007321
-		#        log K source:	SCD3.02 (1960 RKa)
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	 0.00 25.0
+          log_k 3.47
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        6007321
+                    #        log K source:        SCD3.02 (1960 RKa)
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:         0.00 25.0
 Al+3 + SO4-2 = AlSO4+
-	log_k 3.89
-	delta_h 28 kJ
-	-gamma 4.5 0
-		#                  Id:	307320
-		#        log K source:	NIST46.3
-		#      Delta H source:	NIST46.3
-		#T and ionic strength:	 0.00 25.0
+          log_k 3.89
+          delta_h 28 kJ
+          -gamma 4.5 0
+                    #                  Id:        307320
+                    #        log K source:        NIST46.3
+                    #      Delta H source:        NIST46.3
+                    #T and ionic strength:         0.00 25.0
 Al+3 + 2 SO4-2 = Al(SO4)2-
-	log_k 4.92
-	delta_h 11.9 kJ
-	-gamma 4.5 0
-		#                  Id:	307321
-		#        log K source:	Nord90
-		#      Delta H source:	Nord90
-		#T and ionic strength:	 0.00 25.0
+          log_k 4.92
+          delta_h 11.9 kJ
+          -gamma 4.5 0
+                    #                  Id:        307321
+                    #        log K source:        Nord90
+                    #      Delta H source:        Nord90
+                    #T and ionic strength:         0.00 25.0
 Tl+ + SO4-2 = TlSO4-
-	log_k 1.37
-	delta_h -0.8 kJ
-	-gamma 0 0
-		#                  Id:	8707320
-		#        log K source:	NIST46.3
-		#      Delta H source:	NIST46.3
-		#T and ionic strength:	 0.00 25.0
+          log_k 1.37
+          delta_h -0.8 kJ
+          -gamma 0 0
+                    #                  Id:        8707320
+                    #        log K source:        NIST46.3
+                    #      Delta H source:        NIST46.3
+                    #T and ionic strength:         0.00 25.0
 Zn+2 + SO4-2 = ZnSO4
-	log_k 2.34
-	delta_h 6.2 kJ
-	-gamma 0 0
-		#                  Id:	9507320
-		#        log K source:	NIST46.3
-		#      Delta H source:	NIST46.3
-		#T and ionic strength:	 0.00 25.0
+          log_k 2.34
+          delta_h 6.2 kJ
+          -gamma 0 0
+                    #                  Id:        9507320
+                    #        log K source:        NIST46.3
+                    #      Delta H source:        NIST46.3
+                    #T and ionic strength:         0.00 25.0
 Zn+2 + 2 SO4-2 = Zn(SO4)2-2
-	log_k 3.28
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	9507321
-		#        log K source:	MTQ3.11
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	
+          log_k 3.28
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        9507321
+                    #        log K source:        MTQ3.11
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:        
 Cd+2 + SO4-2 = CdSO4
-	log_k 2.37
-	delta_h 8.7 kJ
-	-gamma 0 0
-		#                  Id:	1607320
-		#        log K source:	NIST46.3
-		#      Delta H source:	NIST46.3
-		#T and ionic strength:	 0.00 25.0
+          log_k 2.37
+          delta_h 8.7 kJ
+          -gamma 0 0
+                    #                  Id:        1607320
+                    #        log K source:        NIST46.3
+                    #      Delta H source:        NIST46.3
+                    #T and ionic strength:         0.00 25.0
 Cd+2 + 2 SO4-2 = Cd(SO4)2-2
-	log_k 3.5
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	1607321
-		#        log K source:	MTQ3.11
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	
+          log_k 3.5
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        1607321
+                    #        log K source:        MTQ3.11
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:        
 Hg(OH)2 + 2 H+ + SO4-2 = HgSO4 + 2 H2O
-	log_k 8.612
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	3617320
-		#        log K source:	NIST46.3
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	 0.50 25.0
+          log_k 8.612
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        3617320
+                    #        log K source:        NIST46.3
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:         0.50 25.0
 Cu+2 + SO4-2 = CuSO4
-	log_k 2.36
-	delta_h 8.7 kJ
-	-gamma 0 0
-		#                  Id:	2317320
-		#        log K source:	NIST46.3
-		#      Delta H source:	NIST46.3
-		#T and ionic strength:	 0.00 25.0
+          log_k 2.36
+          delta_h 8.7 kJ
+          -gamma 0 0
+                    #                  Id:        2317320
+                    #        log K source:        NIST46.3
+                    #      Delta H source:        NIST46.3
+                    #T and ionic strength:         0.00 25.0
 Ag+ + SO4-2 = AgSO4-
-	log_k 1.3
-	delta_h 6.2 kJ
-	-gamma 0 0
-		#                  Id:	207320
-		#        log K source:	NIST46.3
-		#      Delta H source:	NIST46.3
-		#T and ionic strength:	 0.00 25.0
+          log_k 1.3
+          delta_h 6.2 kJ
+          -gamma 0 0
+                    #                  Id:        207320
+                    #        log K source:        NIST46.3
+                    #      Delta H source:        NIST46.3
+                    #T and ionic strength:         0.00 25.0
 Ni+2 + SO4-2 = NiSO4
-	log_k 2.3
-	delta_h 5.8 kJ
-	-gamma 0 0
-		#                  Id:	5407320
-		#        log K source:	NIST46.3
-		#      Delta H source:	NIST46.3
-		#T and ionic strength:	 0.00 25.0
+          log_k 2.3
+          delta_h 5.8 kJ
+          -gamma 0 0
+                    #                  Id:        5407320
+                    #        log K source:        NIST46.3
+                    #      Delta H source:        NIST46.3
+                    #T and ionic strength:         0.00 25.0
 Ni+2 + 2 SO4-2 = Ni(SO4)2-2
-	log_k 0.82
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	5407321
-		#        log K source:	SCD3.02 (1978 BLa)
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	 0.00 25.0
+          log_k 0.82
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        5407321
+                    #        log K source:        SCD3.02 (1978 BLa)
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:         0.00 25.0
 Co+2 + SO4-2 = CoSO4
-	log_k 2.3
-	delta_h 6.2 kJ
-	-gamma 0 0
-		#                  Id:	2007320
-		#        log K source:	NIST46.4
-		#      Delta H source:	NIST46.4
-		#T and ionic strength:	 0.00 25.0
+          log_k 2.3
+          delta_h 6.2 kJ
+          -gamma 0 0
+                    #                  Id:        2007320
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        NIST46.4
+                    #T and ionic strength:         0.00 25.0
 Fe+2 + SO4-2 = FeSO4
-	log_k 2.39
-	delta_h 8 kJ
-	-gamma 0 0
-		#                  Id:	2807320
-		#        log K source:	NIST46.3
-		#      Delta H source:	NIST46.3
-		#T and ionic strength:	 0.00 25.0
+          log_k 2.39
+          delta_h 8 kJ
+          -gamma 0 0
+                    #                  Id:        2807320
+                    #        log K source:        NIST46.3
+                    #      Delta H source:        NIST46.3
+                    #T and ionic strength:         0.00 25.0
 Fe+3 + SO4-2 = FeSO4+
-	log_k 4.05
-	delta_h 25 kJ
-	-gamma 5 0
-		#                  Id:	2817320
-		#        log K source:	NIST46.3
-		#      Delta H source:	NIST46.3
-		#T and ionic strength:	 0.00 25.0
+          log_k 4.05
+          delta_h 25 kJ
+          -gamma 5 0
+                    #                  Id:        2817320
+                    #        log K source:        NIST46.3
+                    #      Delta H source:        NIST46.3
+                    #T and ionic strength:         0.00 25.0
 Fe+3 + 2 SO4-2 = Fe(SO4)2-
-	log_k 5.38
-	delta_h 19.2 kJ
-	-gamma 0 0
-		#                  Id:	2817321
-		#        log K source:	Nord90
-		#      Delta H source:	Nord90
-		#T and ionic strength:	 0.00 25.0
+          log_k 5.38
+          delta_h 19.2 kJ
+          -gamma 0 0
+                    #                  Id:        2817321
+                    #        log K source:        Nord90
+                    #      Delta H source:        Nord90
+                    #T and ionic strength:         0.00 25.0
 Mn+2 + SO4-2 = MnSO4
-	log_k 2.25
-	delta_h 8.7 kJ
-	-gamma 0 0
-		#                  Id:	4707320
-		#        log K source:	NIST46.3
-		#      Delta H source:	NIST46.3
-		#T and ionic strength:	 0.00 25.0
+          log_k 2.25
+          delta_h 8.7 kJ
+          -gamma 0 0
+                    #                  Id:        4707320
+                    #        log K source:        NIST46.3
+                    #      Delta H source:        NIST46.3
+                    #T and ionic strength:         0.00 25.0
 Cr(OH)2+ + 2 H+ + SO4-2 = CrSO4+ + 2 H2O
-	log_k 12.9371
-	delta_h -98.62 kJ
-	-gamma 0 0
-		#                  Id:	2117320
-		#        log K source:	NIST46.3
-		#      Delta H source:	NIST46.3
-		#T and ionic strength:	 1.00 50.0
+          log_k 12.9371
+          delta_h -98.62 kJ
+          -gamma 0 0
+                    #                  Id:        2117320
+                    #        log K source:        NIST46.3
+                    #      Delta H source:        NIST46.3
+                    #T and ionic strength:         1.00 50.0
 Cr(OH)2+ + H+ + SO4-2 = CrOHSO4 + H2O
-	log_k 8.2871
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	2117321
-		#        log K source:	NIST46.3
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	 0.10 25.0
+          log_k 8.2871
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        2117321
+                    #        log K source:        NIST46.3
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:         0.10 25.0
 2 Cr(OH)2+ + SO4-2 + 2 H+ = Cr2(OH)2SO4+2 + 2 H2O
-	log_k 16.155
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	2117323
-		#        log K source:	MTQ3.11
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	
+          log_k 16.155
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        2117323
+                    #        log K source:        MTQ3.11
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:        
 2 Cr(OH)2+ + 2 SO4-2 + 2 H+ = Cr2(OH)2(SO4)2 + 2 H2O
-	log_k 17.9288
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	2117324
-		#        log K source:	MTQ3.11
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	
+          log_k 17.9288
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        2117324
+                    #        log K source:        MTQ3.11
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:        
 U+4 + SO4-2 = USO4+2
-	log_k 6.6
-	delta_h 8 kJ
-	-gamma 0 0
-		#                  Id:	8917320
-		#        log K source:	NIST46.3
-		#      Delta H source:	NIST46.3
-		#T and ionic strength:	 0.00 25.0
+          log_k 6.6
+          delta_h 8 kJ
+          -gamma 0 0
+                    #                  Id:        8917320
+                    #        log K source:        NIST46.3
+                    #      Delta H source:        NIST46.3
+                    #T and ionic strength:         0.00 25.0
 U+4 + 2 SO4-2 = U(SO4)2
-	log_k 10.5
-	delta_h 33 kJ
-	-gamma 0 0
-		#                  Id:	8917321
-		#        log K source:	NIST46.3
-		#      Delta H source:	NIST46.3
-		#T and ionic strength:	 0.00 25.0
+          log_k 10.5
+          delta_h 33 kJ
+          -gamma 0 0
+                    #                  Id:        8917321
+                    #        log K source:        NIST46.3
+                    #      Delta H source:        NIST46.3
+                    #T and ionic strength:         0.00 25.0
 UO2+2 + SO4-2 = UO2SO4
-	log_k 3.18
-	delta_h 20 kJ
-	-gamma 0 0
-		#                  Id:	8937320
-		#        log K source:	NIST46.3
-		#      Delta H source:	NIST46.3
-		#T and ionic strength:	 0.00 25.0
+          log_k 3.18
+          delta_h 20 kJ
+          -gamma 0 0
+                    #                  Id:        8937320
+                    #        log K source:        NIST46.3
+                    #      Delta H source:        NIST46.3
+                    #T and ionic strength:         0.00 25.0
 UO2+2 + 2 SO4-2 = UO2(SO4)2-2
-	log_k 4.3
-	delta_h 38 kJ
-	-gamma 0 0
-		#                  Id:	8937321
-		#        log K source:	NIST46.3
-		#      Delta H source:	NIST46.3
-		#T and ionic strength:	 0.00 25.0
+          log_k 4.3
+          delta_h 38 kJ
+          -gamma 0 0
+                    #                  Id:        8937321
+                    #        log K source:        NIST46.3
+                    #      Delta H source:        NIST46.3
+                    #T and ionic strength:         0.00 25.0
 V+3 + SO4-2 = VSO4+
-	log_k 2.674
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	9017320
-		#        log K source:	NIST46.3
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	 1.00 25.0
+          log_k 2.674
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        9017320
+                    #        log K source:        NIST46.3
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:         1.00 25.0
 VO+2 + SO4-2 = VOSO4
-	log_k 2.44
-	delta_h 17 kJ
-	-gamma 0 0
-		#                  Id:	9027320
-		#        log K source:	NIST46.3
-		#      Delta H source:	NIST46.3
-		#T and ionic strength:	 0.00 25.0
+          log_k 2.44
+          delta_h 17 kJ
+          -gamma 0 0
+                    #                  Id:        9027320
+                    #        log K source:        NIST46.3
+                    #      Delta H source:        NIST46.3
+                    #T and ionic strength:         0.00 25.0
 VO2+ + SO4-2 = VO2SO4-
-	log_k 1.378
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	9037320
-		#        log K source:	NIST46.3
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	 1.00 20.0
+          log_k 1.378
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        9037320
+                    #        log K source:        NIST46.3
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:         1.00 20.0
 Be+2 + SO4-2 = BeSO4
-	log_k 2.19
-	delta_h 29 kJ
-	-gamma 0 0
-		#                  Id:	1107321
-		#        log K source:	NIST46.4
-		#      Delta H source:	NIST46.4
-		#T and ionic strength:	 0.00 25.0
+          log_k 2.19
+          delta_h 29 kJ
+          -gamma 0 0
+                    #                  Id:        1107321
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        NIST46.4
+                    #T and ionic strength:         0.00 25.0
 Be+2 + 2 SO4-2 = Be(SO4)2-2
-	log_k 2.596
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	1107322
-		#        log K source:	NIST46.4
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	 1.00 25.0
+          log_k 2.596
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        1107322
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:         1.00 25.0
 Mg+2 + SO4-2 = MgSO4
-	log_k 2.26
-	delta_h 5.8 kJ
-	-gamma 0 0
-		#                  Id:	4607320
-		#        log K source:	NIST46.3
-		#      Delta H source:	NIST46.3
-		#T and ionic strength:	 0.00 25.0
+          log_k 2.26
+          delta_h 5.8 kJ
+          -gamma 0 0
+                    #                  Id:        4607320
+                    #        log K source:        NIST46.3
+                    #      Delta H source:        NIST46.3
+                    #T and ionic strength:         0.00 25.0
 Ca+2 + SO4-2 = CaSO4
-	log_k 2.36
-	delta_h 7.1 kJ
-	-gamma 0 0
-		#                  Id:	1507320
-		#        log K source:	NIST46.3
-		#      Delta H source:	NIST46.3
-		#T and ionic strength:	 0.00 25.0
+          log_k 2.36
+          delta_h 7.1 kJ
+          -gamma 0 0
+                    #                  Id:        1507320
+                    #        log K source:        NIST46.3
+                    #      Delta H source:        NIST46.3
+                    #T and ionic strength:         0.00 25.0
 Sr+2 + SO4-2 = SrSO4
-	log_k 2.3
-	delta_h 8 kJ
-	-gamma 0 0
-		#                  Id:	8007321
-		#        log K source:	NIST46.4
-		#      Delta H source:	NIST46.4
-		#T and ionic strength:	 0.00 25.0
+          log_k 2.3
+          delta_h 8 kJ
+          -gamma 0 0
+                    #                  Id:        8007321
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        NIST46.4
+                    #T and ionic strength:         0.00 25.0
 Li+ + SO4-2 = LiSO4-
-	log_k 0.64
-	delta_h 0 kJ
-	-gamma 5 0
-		#                  Id:	4407320
-		#        log K source:	NIST46.3
-		#      Delta H source:	NIST46.3
-		#T and ionic strength:	 0.00 25.0
+          log_k 0.64
+          delta_h 0 kJ
+          -gamma 5 0
+                    #                  Id:        4407320
+                    #        log K source:        NIST46.3
+                    #      Delta H source:        NIST46.3
+                    #T and ionic strength:         0.00 25.0
 Na+ + SO4-2 = NaSO4-
-	log_k 0.73
-	delta_h 1 kJ
-	-gamma 5.4 0
-		#                  Id:	5007320
-		#        log K source:	NIST46.3
-		#      Delta H source:	NIST46.3
-		#T and ionic strength:	 0.00 25.0
+          log_k 0.73
+          delta_h 1 kJ
+          -gamma 5.4 0
+                    #                  Id:        5007320
+                    #        log K source:        NIST46.3
+                    #      Delta H source:        NIST46.3
+                    #T and ionic strength:         0.00 25.0
 K+ + SO4-2 = KSO4-
-	log_k 0.85
-	delta_h 4.1 kJ
-	-gamma 5.4 0
-		#                  Id:	4107320
-		#        log K source:	NIST46.3
-		#      Delta H source:	NIST46.3
-		#T and ionic strength:	 0.00 25.0
+          log_k 0.85
+          delta_h 4.1 kJ
+          -gamma 5.4 0
+                    #                  Id:        4107320
+                    #        log K source:        NIST46.3
+                    #      Delta H source:        NIST46.3
+                    #T and ionic strength:         0.00 25.0
 HSe- + H+ = H2Se
-	log_k 3.89
-	delta_h 3.3 kJ
-	-gamma 0 0
-		#                  Id:	3307600
-		#        log K source:	NIST46.3
-		#      Delta H source:	NIST2.1.1
-		#T and ionic strength:	 0.00 25.0
+          log_k 3.89
+          delta_h 3.3 kJ
+          -gamma 0 0
+                    #                  Id:        3307600
+                    #        log K source:        NIST46.3
+                    #      Delta H source:        NIST2.1.1
+                    #T and ionic strength:         0.00 25.0
 2 Ag+ + HSe- = Ag2Se + H+
-	log_k 34.911
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	207600
-		#        log K source:	NIST46.3
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	 1.00 25.0
+          log_k 34.911
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        207600
+                    #        log K source:        NIST46.3
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:         1.00 25.0
 Ag+ + H2O + 2 HSe- = AgOH(Se)2-4 + 3 H+
-	log_k -20.509
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	207601
-		#        log K source:	NIST46.3
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	 1.00 25.0
+          log_k -20.509
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        207601
+                    #        log K source:        NIST46.3
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:         1.00 25.0
 Mn+2 + HSe- = MnSe + H+
-	log_k -5.385
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	4707600
-		#        log K source:	NIST46.3
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	 1.00 25.0
+          log_k -5.385
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        4707600
+                    #        log K source:        NIST46.3
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:         1.00 25.0
 HSeO3- = SeO3-2 + H+
-	log_k -8.4
-	delta_h 5.02 kJ
-	-gamma 0 0
-		#                  Id:	3307611
-		#        log K source:	NIST46.3
-		#      Delta H source:	NIST46.3
-		#T and ionic strength:	 0.00 25.0
+          log_k -8.4
+          delta_h 5.02 kJ
+          -gamma 0 0
+                    #                  Id:        3307611
+                    #        log K source:        NIST46.3
+                    #      Delta H source:        NIST46.3
+                    #T and ionic strength:         0.00 25.0
 HSeO3- + H+ = H2SeO3
-	log_k 2.63
-	delta_h 6.2 kJ
-	-gamma 0 0
-		#                  Id:	3307610
-		#        log K source:	NIST46.3
-		#      Delta H source:	NIST46.3
-		#T and ionic strength:	 0.00 25.0
+          log_k 2.63
+          delta_h 6.2 kJ
+          -gamma 0 0
+                    #                  Id:        3307610
+                    #        log K source:        NIST46.3
+                    #      Delta H source:        NIST46.3
+                    #T and ionic strength:         0.00 25.0
 Cd+2 + 2 HSeO3- = Cd(SeO3)2-2 + 2 H+
-	log_k -10.884
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	1607610
-		#        log K source:	NIST46.4
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	 1.00 25.0
+          log_k -10.884
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        1607610
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:         1.00 25.0
 Ag+ + HSeO3- = AgSeO3- + H+
-	log_k -5.592
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	207610
-		#        log K source:	NIST46.3
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	 1.00 25.0
+          log_k -5.592
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        207610
+                    #        log K source:        NIST46.3
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:         1.00 25.0
 Ag+ + 2 HSeO3- = Ag(SeO3)2-3 + 2 H+
-	log_k -13.04
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	207611
-		#        log K source:	NIST46.3
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	 1.00 25.0
+          log_k -13.04
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        207611
+                    #        log K source:        NIST46.3
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:         1.00 25.0
 Fe+3 + HSeO3- = FeHSeO3+2
-	log_k 3.422
-	delta_h 25 kJ
-	-gamma 0 0
-		#                  Id:	2817610
-		#        log K source:	NIST46.3
-		#      Delta H source:	NIST46.3
-		#T and ionic strength:	 1.00 25.0
+          log_k 3.422
+          delta_h 25 kJ
+          -gamma 0 0
+                    #                  Id:        2817610
+                    #        log K source:        NIST46.3
+                    #      Delta H source:        NIST46.3
+                    #T and ionic strength:         1.00 25.0
 SeO4-2 + H+ = HSeO4-
-	log_k 1.7
-	delta_h 23 kJ
-	-gamma 0 0
-		#                  Id:	3307620
-		#        log K source:	NIST46.4
-		#      Delta H source:	NIST46.4
-		#T and ionic strength:	 0.00 25.0
+          log_k 1.7
+          delta_h 23 kJ
+          -gamma 0 0
+                    #                  Id:        3307620
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        NIST46.4
+                    #T and ionic strength:         0.00 25.0
 Zn+2 + SeO4-2 = ZnSeO4
-	log_k 2.19
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	9507620
-		#        log K source:	NIST46.4
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	 0.00 25.0
+          log_k 2.19
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        9507620
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:         0.00 25.0
 Zn+2 + 2 SeO4-2 = Zn(SeO4)2-2
-	log_k 2.196
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	9507621
-		#        log K source:	NIST46.4
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	 1.00 25.0
+          log_k 2.196
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        9507621
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:         1.00 25.0
 Cd+2 + SeO4-2 = CdSeO4
-	log_k 2.27
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	1607620
-		#        log K source:	NIST46.4
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	 0.00 25.0
+          log_k 2.27
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        1607620
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:         0.00 25.0
 Ni+2 + SeO4-2 = NiSeO4
-	log_k 2.67
-	delta_h 14 kJ
-	-gamma 0 0
-		#                  Id:	5407620
-		#        log K source:	NIST46.4
-		#      Delta H source:	NIST46.4
-		#T and ionic strength:	 0.00 25.0
+          log_k 2.67
+          delta_h 14 kJ
+          -gamma 0 0
+                    #                  Id:        5407620
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        NIST46.4
+                    #T and ionic strength:         0.00 25.0
 Co+2 + SeO4-2 = CoSeO4
-	log_k 2.7
-	delta_h 12 kJ
-	-gamma 0 0
-		#                  Id:	2007621
-		#        log K source:	NIST46.4
-		#      Delta H source:	NIST46.4
-		#T and ionic strength:	 0.00 25.0
+          log_k 2.7
+          delta_h 12 kJ
+          -gamma 0 0
+                    #                  Id:        2007621
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        NIST46.4
+                    #T and ionic strength:         0.00 25.0
 Mn+2 + SeO4-2 = MnSeO4
-	log_k 2.43
-	delta_h 14 kJ
-	-gamma 0 0
-		#                  Id:	4707620
-		#        log K source:	NIST46.4
-		#      Delta H source:	NIST46.4
-		#T and ionic strength:	 0.00 25.0
+          log_k 2.43
+          delta_h 14 kJ
+          -gamma 0 0
+                    #                  Id:        4707620
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        NIST46.4
+                    #T and ionic strength:         0.00 25.0
 NH4+ = NH3 + H+
-	log_k -9.244
-	delta_h 52 kJ
-	-gamma 0 0
-		#                  Id:	3304900
-		#        log K source:	NIST46.3
-		#      Delta H source:	NIST46.3
-		#T and ionic strength:	 0.00 25.0
+          log_k -9.244
+          delta_h 52 kJ
+          -gamma 0 0
+                    #                  Id:        3304900
+                    #        log K source:        NIST46.3
+                    #      Delta H source:        NIST46.3
+                    #T and ionic strength:         0.00 25.0
 Ag+ + NH4+ = AgNH3+ + H+
-	log_k -5.934
-	delta_h -72 kJ
-	-gamma 0 0
-		#                  Id:	204901
-		#        log K source:	NIST46.4
-		#      Delta H source:	NIST46.4
-		#T and ionic strength:	 0.00 25.0
+          log_k -5.934
+          delta_h -72 kJ
+          -gamma 0 0
+                    #                  Id:        204901
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        NIST46.4
+                    #T and ionic strength:         0.00 25.0
 Ag+ + 2 NH4+ = Ag(NH3)2+ + 2 H+
-	log_k -11.268
-	delta_h -160 kJ
-	-gamma 0 0
-		#                  Id:	204902
-		#        log K source:	NIST46.4
-		#      Delta H source:	NIST46.4
-		#T and ionic strength:	 0.00 25.0
+          log_k -11.268
+          delta_h -160 kJ
+          -gamma 0 0
+                    #                  Id:        204902
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        NIST46.4
+                    #T and ionic strength:         0.00 25.0
 Hg(OH)2 + H+ + NH4+ = HgNH3+2 + 2 H2O
-	log_k 5.75
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	3614900
-		#        log K source:	NIST46.3
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	 2.00 22.0
+          log_k 5.75
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        3614900
+                    #        log K source:        NIST46.3
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:         2.00 22.0
 Hg(OH)2 + 2 NH4+ = Hg(NH3)2+2 + 2 H2O
-	log_k 5.506
-	delta_h -246.72 kJ
-	-gamma 0 0
-		#                  Id:	3614901
-		#        log K source:	NIST46.3
-		#      Delta H source:	NIST46.3
-		#T and ionic strength:	 1.00 25.0
+          log_k 5.506
+          delta_h -246.72 kJ
+          -gamma 0 0
+                    #                  Id:        3614901
+                    #        log K source:        NIST46.3
+                    #      Delta H source:        NIST46.3
+                    #T and ionic strength:         1.00 25.0
 Hg(OH)2 + 3 NH4+ = Hg(NH3)3+2 + 2 H2O + H+
-	log_k -3.138
-	delta_h -312.72 kJ
-	-gamma 0 0
-		#                  Id:	3614902
-		#        log K source:	NIST46.3
-		#      Delta H source:	NIST46.3
-		#T and ionic strength:	 2.00 25.0
+          log_k -3.138
+          delta_h -312.72 kJ
+          -gamma 0 0
+                    #                  Id:        3614902
+                    #        log K source:        NIST46.3
+                    #      Delta H source:        NIST46.3
+                    #T and ionic strength:         2.00 25.0
 Hg(OH)2 + 4 NH4+ = Hg(NH3)4+2 + 2 H2O + 2 H+
-	log_k -11.482
-	delta_h -379.72 kJ
-	-gamma 0 0
-		#                  Id:	3614903
-		#        log K source:	NIST46.3
-		#      Delta H source:	NIST46.3
-		#T and ionic strength:	 0.10 25.0
+          log_k -11.482
+          delta_h -379.72 kJ
+          -gamma 0 0
+                    #                  Id:        3614903
+                    #        log K source:        NIST46.3
+                    #      Delta H source:        NIST46.3
+                    #T and ionic strength:         0.10 25.0
 Cu+2 + NH4+ = CuNH3+2 + H+
-	log_k -5.234
-	delta_h -72 kJ
-	-gamma 0 0
-		#                  Id:	2314901
-		#        log K source:	NIST46.4
-		#      Delta H source:	NIST46.4
-		#T and ionic strength:	 0.00 25.0
+          log_k -5.234
+          delta_h -72 kJ
+          -gamma 0 0
+                    #                  Id:        2314901
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        NIST46.4
+                    #T and ionic strength:         0.00 25.0
 Ni+2 + NH4+ = NiNH3+2 + H+
-	log_k -6.514
-	delta_h -67 kJ
-	-gamma 0 0
-		#                  Id:	5404901
-		#        log K source:	NIST46.4
-		#      Delta H source:	NIST46.4
-		#T and ionic strength:	 0.10 25.0
+          log_k -6.514
+          delta_h -67 kJ
+          -gamma 0 0
+                    #                  Id:        5404901
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        NIST46.4
+                    #T and ionic strength:         0.10 25.0
 Ni+2 + 2 NH4+ = Ni(NH3)2+2 + 2 H+
-	log_k -13.598
-	delta_h -111.6 kJ
-	-gamma 0 0
-		#                  Id:	5404902
-		#        log K source:	NIST46.4
-		#      Delta H source:	NIST46.4
-		#T and ionic strength:	 0.10 25.0
+          log_k -13.598
+          delta_h -111.6 kJ
+          -gamma 0 0
+                    #                  Id:        5404902
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        NIST46.4
+                    #T and ionic strength:         0.10 25.0
 Co+2 + NH4+ = Co(NH3)+2 + H+
-	log_k -7.164
-	delta_h -65 kJ
-	-gamma 0 0
-		#                  Id:	2004900
-		#        log K source:	NIST46.4
-		#      Delta H source:	NIST46.4
-		#T and ionic strength:	 0.10 25.0
+          log_k -7.164
+          delta_h -65 kJ
+          -gamma 0 0
+                    #                  Id:        2004900
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        NIST46.4
+                    #T and ionic strength:         0.10 25.0
 Co+2 + 2 NH4+ = Co(NH3)2+2 + 2 H+
-	log_k -14.778
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	2004901
-		#        log K source:	NIST46.4
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	 2.00 25.0
+          log_k -14.778
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        2004901
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:         2.00 25.0
 Co+2 + 3 NH4+ = Co(NH3)3+2 + 3 H+
-	log_k -22.922
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	2004902
-		#        log K source:	NIST46.4
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	 2.00 25.0
+          log_k -22.922
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        2004902
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:         2.00 25.0
 Co+2 + 4 NH4+ = Co(NH3)4+2 + 4 H+
-	log_k -31.446
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	2004903
-		#        log K source:	NIST46.4
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	 2.00 30.0
+          log_k -31.446
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        2004903
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:         2.00 30.0
 Co+2 + 5 NH4+ = Co(NH3)5+2 + 5 H+
-	log_k -40.47
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	2004904
-		#        log K source:	NIST46.4
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	 2.00 30.0
+          log_k -40.47
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        2004904
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:         2.00 30.0
 Co+3 + 6 NH4+ + H2O = Co(NH3)6OH+2 + 7 H+
-	log_k -43.7148
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	2014901
-		#        log K source:	NIST2.1.1
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	
+          log_k -43.7148
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        2014901
+                    #        log K source:        NIST2.1.1
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:        
 Co+3 + 5 NH4+ + Cl- = Co(NH3)5Cl+2 + 5 H+
-	log_k -17.9584
-	delta_h 113.38 kJ
-	-gamma 0 0
-		#                  Id:	2014902
-		#        log K source:	NIST2.1.1
-		#      Delta H source:	NIST2.1.1
-		#T and ionic strength:	
+          log_k -17.9584
+          delta_h 113.38 kJ
+          -gamma 0 0
+                    #                  Id:        2014902
+                    #        log K source:        NIST2.1.1
+                    #      Delta H source:        NIST2.1.1
+                    #T and ionic strength:        
 Co+3 + 6 NH4+ + Cl- = Co(NH3)6Cl+2 + 6 H+
-	log_k -33.9179
-	delta_h 104.34 kJ
-	-gamma 0 0
-		#                  Id:	2014903
-		#        log K source:	NIST2.1.1
-		#      Delta H source:	NIST2.1.1
-		#T and ionic strength:	
+          log_k -33.9179
+          delta_h 104.34 kJ
+          -gamma 0 0
+                    #                  Id:        2014903
+                    #        log K source:        NIST2.1.1
+                    #      Delta H source:        NIST2.1.1
+                    #T and ionic strength:        
 Co+3 + 6 NH4+ + Br- = Co(NH3)6Br+2 + 6 H+
-	log_k -33.8884
-	delta_h 110.57 kJ
-	-gamma 0 0
-		#                  Id:	2014904
-		#        log K source:	NIST2.1.1
-		#      Delta H source:	NIST2.1.1
-		#T and ionic strength:	
+          log_k -33.8884
+          delta_h 110.57 kJ
+          -gamma 0 0
+                    #                  Id:        2014904
+                    #        log K source:        NIST2.1.1
+                    #      Delta H source:        NIST2.1.1
+                    #T and ionic strength:        
 Co+3 + 6 NH4+ + I- = Co(NH3)6I+2 + 6 H+
-	log_k -33.4808
-	delta_h 115.44 kJ
-	-gamma 0 0
-		#                  Id:	2014905
-		#        log K source:	NIST2.1.1
-		#      Delta H source:	NIST2.1.1
-		#T and ionic strength:	
+          log_k -33.4808
+          delta_h 115.44 kJ
+          -gamma 0 0
+                    #                  Id:        2014905
+                    #        log K source:        NIST2.1.1
+                    #      Delta H source:        NIST2.1.1
+                    #T and ionic strength:        
 Co+3 + 6 NH4+ + SO4-2 = Co(NH3)6SO4+ + 6 H+
-	log_k -28.9926
-	delta_h 124.5 kJ
-	-gamma 0 0
-		#                  Id:	2014906
-		#        log K source:	NIST2.1.1
-		#      Delta H source:	NIST2.1.1
-		#T and ionic strength:	
+          log_k -28.9926
+          delta_h 124.5 kJ
+          -gamma 0 0
+                    #                  Id:        2014906
+                    #        log K source:        NIST2.1.1
+                    #      Delta H source:        NIST2.1.1
+                    #T and ionic strength:        
 Cr(OH)2+ + 6 NH4+ = Cr(NH3)6+3 + 2 H2O + 4 H+
-	log_k -32.8952
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	2114900
-		#        log K source:	NIST46.3
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	 4.50 25.0
+          log_k -32.8952
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        2114900
+                    #        log K source:        NIST46.3
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:         4.50 25.0
 Cr(OH)2+ + 5 NH4+ = Cr(NH3)5OH+2 + 4 H+ + H2O
-	log_k -30.2759
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	2114901
-		#        log K source:	MTQ3.11
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	
+          log_k -30.2759
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        2114901
+                    #        log K source:        MTQ3.11
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:        
 Cr(OH)2+ + 6 NH4+ + Cl- = Cr(NH3)6Cl+2 + 2 H2O + 4 H+
-	log_k -31.7932
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	2114904
-		#        log K source:	MTQ3.11
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	
+          log_k -31.7932
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        2114904
+                    #        log K source:        MTQ3.11
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:        
 Cr(OH)2+ + 6 NH4+ + Br- = Cr(NH3)6Br+2 + 4 H+ + 2 H2O
-	log_k -31.887
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	2114905
-		#        log K source:	MTQ3.11
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	
+          log_k -31.887
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        2114905
+                    #        log K source:        MTQ3.11
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:        
 Cr(OH)2+ + 6 NH4+ + I- = Cr(NH3)6I+2 + 4 H+ + 2 H2O
-	log_k -32.008
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	2114906
-		#        log K source:	MTQ3.11
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	
+          log_k -32.008
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        2114906
+                    #        log K source:        MTQ3.11
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:        
 #Cr(OH)2+ + 4NH4+ = cis+ + 4H+
-#	log_k	-29.8574
-#	delta_h	0	kJ
-#	-gamma	0	0
-#		#                  Id:	4902113
-#		#        log K source:	MTQ3.11
-#		#      Delta H source:	MTQ3.11
-#		#T and ionic strength:	
+#         log_k     -29.8574
+#         delta_h   0         kJ
+#         -gamma    0         0
+#                   #                  Id:        4902113
+#                   #        log K source:        MTQ3.11
+#                   #      Delta H source:        MTQ3.11
+#                   #T and ionic strength:        
 #Cr(OH)2+ + 4NH4+ = trans+ + 4H+
-#	log_k	-30.5537
-#	delta_h	0	kJ
-#	-gamma	0	0
-#		#                  Id:	4902114
-#		#        log K source:	MTQ3.11
-#		#      Delta H source:	MTQ3.11
-#		#T and ionic strength:	
+#         log_k     -30.5537
+#         delta_h   0         kJ
+#         -gamma    0         0
+#                   #                  Id:        4902114
+#                   #        log K source:        MTQ3.11
+#                   #      Delta H source:        MTQ3.11
+#                   #T and ionic strength:        
 Ca+2 + NH4+ = CaNH3+2 + H+
-	log_k -9.144
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	1504901
-		#        log K source:	NIST46.4
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	 0.50 25.0
+          log_k -9.144
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        1504901
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:         0.50 25.0
 Ca+2 + 2 NH4+ = Ca(NH3)2+2 + 2 H+
-	log_k -18.788
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	1504902
-		#        log K source:	NIST46.4
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	 0.50 25.0
+          log_k -18.788
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        1504902
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:         0.50 25.0
 Sr+2 + NH4+ = SrNH3+2 + H+
-	log_k -9.344
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	8004901
-		#        log K source:	NIST46.4
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	 0.50 25.0
+          log_k -9.344
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        8004901
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:         0.50 25.0
 Ba+2 + NH4+ = BaNH3+2 + H+
-	log_k -9.444
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	1004901
-		#        log K source:	NIST46.4
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	 0.50 25.0
+          log_k -9.444
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        1004901
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:         0.50 25.0
 Tl+ + NO2- = TlNO2
-	log_k 0.83
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	8704910
-		#        log K source:	NIST46.3
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	 0.00 25.0
+          log_k 0.83
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        8704910
+                    #        log K source:        NIST46.3
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:         0.00 25.0
 Ag+ + NO2- = AgNO2
-	log_k 2.32
-	delta_h -29 kJ
-	-gamma 0 0
-		#                  Id:	204911
-		#        log K source:	NIST46.4
-		#      Delta H source:	NIST46.4
-		#T and ionic strength:	 0.00 25.0
+          log_k 2.32
+          delta_h -29 kJ
+          -gamma 0 0
+                    #                  Id:        204911
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        NIST46.4
+                    #T and ionic strength:         0.00 25.0
 Ag+ + 2 NO2- = Ag(NO2)2-
-	log_k 2.51
-	delta_h -46 kJ
-	-gamma 0 0
-		#                  Id:	204910
-		#        log K source:	NIST46.3
-		#      Delta H source:	NIST46.3
-		#T and ionic strength:	 0.00 25.0
+          log_k 2.51
+          delta_h -46 kJ
+          -gamma 0 0
+                    #                  Id:        204910
+                    #        log K source:        NIST46.3
+                    #      Delta H source:        NIST46.3
+                    #T and ionic strength:         0.00 25.0
 Cu+2 + NO2- = CuNO2+
-	log_k 2.02
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	2314911
-		#        log K source:	NIST46.4
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	 0.00 25.0
+          log_k 2.02
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        2314911
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:         0.00 25.0
 Cu+2 + 2 NO2- = Cu(NO2)2
-	log_k 3.03
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	2314912
-		#        log K source:	NIST46.4
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	 0.00 25.0
+          log_k 3.03
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        2314912
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:         0.00 25.0
 Co+2 + NO2- = CoNO2+
-	log_k 0.848
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	2004911
-		#        log K source:	NIST46.4
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	 1.00 25.0
+          log_k 0.848
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        2004911
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:         1.00 25.0
 Sn(OH)2 + 2 H+ + NO3- = SnNO3+ + 2 H2O
-	log_k 7.942
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	7904921
-		#        log K source:	NIST46.4
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	 1.00 25.0
+          log_k 7.942
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        7904921
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:         1.00 25.0
 Pb+2 + NO3- = PbNO3+
-	log_k 1.17
-	delta_h 2 kJ
-	-gamma 0 0
-		#                  Id:	6004920
-		#        log K source:	NIST46.3
-		#      Delta H source:	NIST46.3
-		#T and ionic strength:	 0.00 25.0
+          log_k 1.17
+          delta_h 2 kJ
+          -gamma 0 0
+                    #                  Id:        6004920
+                    #        log K source:        NIST46.3
+                    #      Delta H source:        NIST46.3
+                    #T and ionic strength:         0.00 25.0
 Pb+2 + 2 NO3- = Pb(NO3)2
-	log_k 1.4
-	delta_h -6.6 kJ
-	-gamma 0 0
-		#                  Id:	6004921
-		#        log K source:	NIST46.4
-		#      Delta H source:	NIST46.4
-		#T and ionic strength:	 0.00 25.0
+          log_k 1.4
+          delta_h -6.6 kJ
+          -gamma 0 0
+                    #                  Id:        6004921
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        NIST46.4
+                    #T and ionic strength:         0.00 25.0
 Tl+ + NO3- = TlNO3
-	log_k 0.33
-	delta_h -2 kJ
-	-gamma 0 0
-		#                  Id:	8704920
-		#        log K source:	NIST46.3
-		#      Delta H source:	NIST46.3
-		#T and ionic strength:	 0.00 25.0
+          log_k 0.33
+          delta_h -2 kJ
+          -gamma 0 0
+                    #                  Id:        8704920
+                    #        log K source:        NIST46.3
+                    #      Delta H source:        NIST46.3
+                    #T and ionic strength:         0.00 25.0
 Tl(OH)3 + NO3- + 3 H+ = TlNO3+2 + 3 H2O
-	log_k 7.0073
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	8714920
-		#        log K source:	MTQ3.11
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	
+          log_k 7.0073
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        8714920
+                    #        log K source:        MTQ3.11
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:        
 Cd+2 + NO3- = CdNO3+
-	log_k 0.5
-	delta_h -21 kJ
-	-gamma 0 0
-		#                  Id:	1604920
-		#        log K source:	NIST46.3
-		#      Delta H source:	NIST46.3
-		#T and ionic strength:	 0.00 25.0
+          log_k 0.5
+          delta_h -21 kJ
+          -gamma 0 0
+                    #                  Id:        1604920
+                    #        log K source:        NIST46.3
+                    #      Delta H source:        NIST46.3
+                    #T and ionic strength:         0.00 25.0
 Cd+2 + 2 NO3- = Cd(NO3)2
-	log_k 0.2
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	1604921
-		#        log K source:	NIST46.4
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	 0.00 25.0
+          log_k 0.2
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        1604921
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:         0.00 25.0
 Hg(OH)2 + 2 H+ + NO3- = HgNO3+ + 2 H2O
-	log_k 5.7613
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	3614920
-		#        log K source:	NIST46.3
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	 3.00 25.0
+          log_k 5.7613
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        3614920
+                    #        log K source:        NIST46.3
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:         3.00 25.0
 Hg(OH)2 + 2 H+ + 2 NO3- = Hg(NO3)2 + 2 H2O
-	log_k 5.38
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	3614921
-		#        log K source:	NIST46.3
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	 3.00 25.0
+          log_k 5.38
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        3614921
+                    #        log K source:        NIST46.3
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:         3.00 25.0
 Cu+2 + NO3- = CuNO3+
-	log_k 0.5
-	delta_h -4.1 kJ
-	-gamma 0 0
-		#                  Id:	2314921
-		#        log K source:	NIST46.4
-		#      Delta H source:	NIST46.4
-		#T and ionic strength:	 0.00 25.0
+          log_k 0.5
+          delta_h -4.1 kJ
+          -gamma 0 0
+                    #                  Id:        2314921
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        NIST46.4
+                    #T and ionic strength:         0.00 25.0
 Cu+2 + 2 NO3- = Cu(NO3)2
-	log_k -0.4
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	2314922
-		#        log K source:	NIST46.4
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	 0.00 25.0
+          log_k -0.4
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        2314922
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:         0.00 25.0
 Zn+2 + NO3- = ZnNO3+
-	log_k 0.4
-	delta_h -4.6 kJ
-	-gamma 0 0
-		#                  Id:	9504921
-		#        log K source:	NIST46.4
-		#      Delta H source:	NIST46.4
-		#T and ionic strength:	 0.00 25.0
+          log_k 0.4
+          delta_h -4.6 kJ
+          -gamma 0 0
+                    #                  Id:        9504921
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        NIST46.4
+                    #T and ionic strength:         0.00 25.0
 Zn+2 + 2 NO3- = Zn(NO3)2
-	log_k -0.3
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	9504922
-		#        log K source:	NIST46.4
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	 0.00 25.0
+          log_k -0.3
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        9504922
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:         0.00 25.0
 Ag+ + NO3- = AgNO3
-	log_k -0.1
-	delta_h 22.6 kJ
-	-gamma 0 0
-		#                  Id:	204920
-		#        log K source:	NIST46.3
-		#      Delta H source:	NIST46.3
-		#T and ionic strength:	 0.00 25.0
+          log_k -0.1
+          delta_h 22.6 kJ
+          -gamma 0 0
+                    #                  Id:        204920
+                    #        log K source:        NIST46.3
+                    #      Delta H source:        NIST46.3
+                    #T and ionic strength:         0.00 25.0
 Ni+2 + NO3- = NiNO3+
-	log_k 0.4
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	5404921
-		#        log K source:	NIST46.4
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	 0.00 25.0
+          log_k 0.4
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        5404921
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:         0.00 25.0
 Co+2 + NO3- = CoNO3+
-	log_k 0.2
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	2004921
-		#        log K source:	NIST46.4
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	 0.00 25.0
+          log_k 0.2
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        2004921
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:         0.00 25.0
 Co+2 + 2 NO3- = Co(NO3)2
-	log_k 0.5085
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	2004922
-		#        log K source:	NIST46.4
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	 0.50 25.0
+          log_k 0.5085
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        2004922
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:         0.50 25.0
 Fe+3 + NO3- = FeNO3+2
-	log_k 1
-	delta_h -37 kJ
-	-gamma 0 0
-		#                  Id:	2814921
-		#        log K source:	NIST46.4
-		#      Delta H source:	NIST46.4
-		#T and ionic strength:	 0.00 25.0
+          log_k 1
+          delta_h -37 kJ
+          -gamma 0 0
+                    #                  Id:        2814921
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        NIST46.4
+                    #T and ionic strength:         0.00 25.0
 Mn+2 + NO3- = MnNO3+
-	log_k 0.2
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	4704921
-		#        log K source:	NIST46.4
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	 0.00 25.0
+          log_k 0.2
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        4704921
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:         0.00 25.0
 Mn+2 + 2 NO3- = Mn(NO3)2
-	log_k 0.6
-	delta_h -1.6569 kJ
-	-gamma 0 0
-		#                  Id:	4704920
-		#        log K source:	NIST46.3
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	 0.00 25.0
+          log_k 0.6
+          delta_h -1.6569 kJ
+          -gamma 0 0
+                    #                  Id:        4704920
+                    #        log K source:        NIST46.3
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:         0.00 25.0
 Cr(OH)2+ + NO3- + 2 H+ = CrNO3+2 + 2 H2O
-	log_k 8.2094
-	delta_h -65.4378 kJ
-	-gamma 0 0
-		#                  Id:	2114920
-		#        log K source:	MTQ3.11
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	
+          log_k 8.2094
+          delta_h -65.4378 kJ
+          -gamma 0 0
+                    #                  Id:        2114920
+                    #        log K source:        MTQ3.11
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:        
 UO2+2 + NO3- = UO2NO3+
-	log_k 0.3
-	delta_h -12 kJ
-	-gamma 0 0
-		#                  Id:	8934921
-		#        log K source:	NIST46.4
-		#      Delta H source:	NIST46.4
-		#T and ionic strength:	 0.00 25.0
+          log_k 0.3
+          delta_h -12 kJ
+          -gamma 0 0
+                    #                  Id:        8934921
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        NIST46.4
+                    #T and ionic strength:         0.00 25.0
 VO2+ + NO3- = VO2NO3
-	log_k -0.296
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	9034920
-		#        log K source:	NIST46.3
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	 1.00 20.0
+          log_k -0.296
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        9034920
+                    #        log K source:        NIST46.3
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:         1.00 20.0
 Ca+2 + NO3- = CaNO3+
-	log_k 0.5
-	delta_h -5.4 kJ
-	-gamma 0 0
-		#                  Id:	1504921
-		#        log K source:	NIST46.4
-		#      Delta H source:	NIST46.4
-		#T and ionic strength:	 0.00 25.0
+          log_k 0.5
+          delta_h -5.4 kJ
+          -gamma 0 0
+                    #                  Id:        1504921
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        NIST46.4
+                    #T and ionic strength:         0.00 25.0
 Sr+2 + NO3- = SrNO3+
-	log_k 0.6
-	delta_h -10 kJ
-	-gamma 0 0
-		#                  Id:	8004921
-		#        log K source:	NIST46.4
-		#      Delta H source:	NIST46.4
-		#T and ionic strength:	 0.00 25.0
+          log_k 0.6
+          delta_h -10 kJ
+          -gamma 0 0
+                    #                  Id:        8004921
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        NIST46.4
+                    #T and ionic strength:         0.00 25.0
 Ba+2 + NO3- = BaNO3+
-	log_k 0.7
-	delta_h -13 kJ
-	-gamma 0 0
-		#                  Id:	1004921
-		#        log K source:	NIST46.4
-		#      Delta H source:	NIST46.4
-		#T and ionic strength:	 0.00 25.0
+          log_k 0.7
+          delta_h -13 kJ
+          -gamma 0 0
+                    #                  Id:        1004921
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        NIST46.4
+                    #T and ionic strength:         0.00 25.0
 H+ + Cyanide- = HCyanide
-	log_k 9.21
-	delta_h -43.63 kJ
-	-gamma 0 0
-		#                  Id:	3301431
-		#        log K source:	NIST46.4
-		#      Delta H source:	NIST46.4
-		#T and ionic strength:	 0.00 25.0
+          log_k 9.21
+          delta_h -43.63 kJ
+          -gamma 0 0
+                    #                  Id:        3301431
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        NIST46.4
+                    #T and ionic strength:         0.00 25.0
 Cd+2 + Cyanide- = CdCyanide+
-	log_k 6.01
-	delta_h -30 kJ
-	-gamma 0 0
-		#                  Id:	1601431
-		#        log K source:	NIST46.4
-		#      Delta H source:	NIST46.4
-		#T and ionic strength:	 0.00 25.0
+          log_k 6.01
+          delta_h -30 kJ
+          -gamma 0 0
+                    #                  Id:        1601431
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        NIST46.4
+                    #T and ionic strength:         0.00 25.0
 Cd+2 + 2 Cyanide- = Cd(Cyanide)2
-	log_k 11.12
-	delta_h -54.3 kJ
-	-gamma 0 0
-		#                  Id:	1601432
-		#        log K source:	NIST46.4
-		#      Delta H source:	NIST46.4
-		#T and ionic strength:	 0.00 25.0
+          log_k 11.12
+          delta_h -54.3 kJ
+          -gamma 0 0
+                    #                  Id:        1601432
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        NIST46.4
+                    #T and ionic strength:         0.00 25.0
 Cd+2 + 3 Cyanide- = Cd(Cyanide)3-
-	log_k 15.65
-	delta_h -90.3 kJ
-	-gamma 0 0
-		#                  Id:	1601433
-		#        log K source:	NIST46.4
-		#      Delta H source:	NIST46.4
-		#T and ionic strength:	 0.00 25.0
+          log_k 15.65
+          delta_h -90.3 kJ
+          -gamma 0 0
+                    #                  Id:        1601433
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        NIST46.4
+                    #T and ionic strength:         0.00 25.0
 Cd+2 + 4 Cyanide- = Cd(Cyanide)4-2
-	log_k 17.92
-	delta_h -112 kJ
-	-gamma 0 0
-		#                  Id:	1601434
-		#        log K source:	NIST46.4
-		#      Delta H source:	NIST46.4
-		#T and ionic strength:	 0.00 25.0
+          log_k 17.92
+          delta_h -112 kJ
+          -gamma 0 0
+                    #                  Id:        1601434
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        NIST46.4
+                    #T and ionic strength:         0.00 25.0
 Hg(OH)2 + 2 H+ + Cyanide- = HgCyanide+ + 2 H2O
-	log_k 23.194
-	delta_h -136.72 kJ
-	-gamma 0 0
-		#                  Id:	3611431
-		#        log K source:	NIST46.4
-		#      Delta H source:	NIST46.4
-		#T and ionic strength:	 0.00 25.0
+          log_k 23.194
+          delta_h -136.72 kJ
+          -gamma 0 0
+                    #                  Id:        3611431
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        NIST46.4
+                    #T and ionic strength:         0.00 25.0
 Hg(OH)2 + 2 H+ + 2 Cyanide- = Hg(Cyanide)2 + 2 H2O
-	log_k 38.944
-	delta_h 154.28 kJ
-	-gamma 0 0
-		#                  Id:	3611432
-		#        log K source:	NIST46.4
-		#      Delta H source:	NIST46.4
-		#T and ionic strength:	 0.00 25.0
+          log_k 38.944
+          delta_h 154.28 kJ
+          -gamma 0 0
+                    #                  Id:        3611432
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        NIST46.4
+                    #T and ionic strength:         0.00 25.0
 Hg(OH)2 + 2 H+ + 3 Cyanide- = Hg(Cyanide)3- + 2 H2O
-	log_k 42.504
-	delta_h -262.72 kJ
-	-gamma 0 0
-		#                  Id:	3611433
-		#        log K source:	NIST46.4
-		#      Delta H source:	NIST46.4
-		#T and ionic strength:	 0.00 25.0
+          log_k 42.504
+          delta_h -262.72 kJ
+          -gamma 0 0
+                    #                  Id:        3611433
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        NIST46.4
+                    #T and ionic strength:         0.00 25.0
 Hg(OH)2 + 2 H+ + 4 Cyanide- = Hg(Cyanide)4-2 + 2 H2O
-	log_k 45.164
-	delta_h -288.72 kJ
-	-gamma 0 0
-		#                  Id:	3611434
-		#        log K source:	NIST46.4
-		#      Delta H source:	NIST46.4
-		#T and ionic strength:	 0.00 25.0
+          log_k 45.164
+          delta_h -288.72 kJ
+          -gamma 0 0
+                    #                  Id:        3611434
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        NIST46.4
+                    #T and ionic strength:         0.00 25.0
 Cu+ + 2 Cyanide- = Cu(Cyanide)2-
-	log_k 21.9145
-	delta_h -121 kJ
-	-gamma 0 0
-		#                  Id:	2301432
-		#        log K source:	NIST46.4
-		#      Delta H source:	NIST46.4
-		#T and ionic strength:	 0.10 25.0
+          log_k 21.9145
+          delta_h -121 kJ
+          -gamma 0 0
+                    #                  Id:        2301432
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        NIST46.4
+                    #T and ionic strength:         0.10 25.0
 Cu+ + 3 Cyanide- = Cu(Cyanide)3-2
-	log_k 27.2145
-	delta_h -167.4 kJ
-	-gamma 0 0
-		#                  Id:	2301433
-		#        log K source:	NIST46.4
-		#      Delta H source:	NIST46.4
-		#T and ionic strength:	 0.00 25.0
+          log_k 27.2145
+          delta_h -167.4 kJ
+          -gamma 0 0
+                    #                  Id:        2301433
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        NIST46.4
+                    #T and ionic strength:         0.00 25.0
 Cu+ + 4 Cyanide- = Cu(Cyanide)4-3
-	log_k 28.7145
-	delta_h -214.2 kJ
-	-gamma 0 0
-		#                  Id:	2301431
-		#        log K source:	NIST46.4
-		#      Delta H source:	NIST46.4
-		#T and ionic strength:	 0.00 25.0
+          log_k 28.7145
+          delta_h -214.2 kJ
+          -gamma 0 0
+                    #                  Id:        2301431
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        NIST46.4
+                    #T and ionic strength:         0.00 25.0
 Ag+ + 2 Cyanide- = Ag(Cyanide)2-
-	log_k 20.48
-	delta_h -137 kJ
-	-gamma 0 0
-		#                  Id:	201432
-		#        log K source:	NIST46.4
-		#      Delta H source:	NIST46.4
-		#T and ionic strength:	 0.00 25.0
+          log_k 20.48
+          delta_h -137 kJ
+          -gamma 0 0
+                    #                  Id:        201432
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        NIST46.4
+                    #T and ionic strength:         0.00 25.0
 Ag+ + 3 Cyanide- = Ag(Cyanide)3-2
-	log_k 21.7
-	delta_h -140 kJ
-	-gamma 0 0
-		#                  Id:	201433
-		#        log K source:	NIST46.4
-		#      Delta H source:	NIST46.4
-		#T and ionic strength:	 0.00 25.0
+          log_k 21.7
+          delta_h -140 kJ
+          -gamma 0 0
+                    #                  Id:        201433
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        NIST46.4
+                    #T and ionic strength:         0.00 25.0
 Ag+ + H2O + Cyanide- = Ag(Cyanide)OH- + H+
-	log_k -0.777
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	201431
-		#        log K source:	NIST46.4
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	 0.00 25.0
+          log_k -0.777
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        201431
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:         0.00 25.0
 Ni+2 + 4 Cyanide- = Ni(Cyanide)4-2
-	log_k 30.2
-	delta_h -180 kJ
-	-gamma 0 0
-		#                  Id:	5401431
-		#        log K source:	NIST46.4
-		#      Delta H source:	NIST46.4
-		#T and ionic strength:	 0.00 25.0
+          log_k 30.2
+          delta_h -180 kJ
+          -gamma 0 0
+                    #                  Id:        5401431
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        NIST46.4
+                    #T and ionic strength:         0.00 25.0
 Ni+2 + 4 Cyanide- + H+ = NiH(Cyanide)4-
-	log_k 36.0289
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	5401432
-		#        log K source:	NIST46.4
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	 0.10 25.0
+          log_k 36.0289
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        5401432
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:         0.10 25.0
 Ni+2 + 4 Cyanide- + 2 H+ = NiH2Cyanide4
-	log_k 40.7434
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	5401433
-		#        log K source:	NIST46.4
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	 0.10 25.0
+          log_k 40.7434
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        5401433
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:         0.10 25.0
 Ni+2 + 4 Cyanide- + 3 H+ = NiH3(Cyanide)4+
-	log_k 43.3434
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	5401434
-		#        log K source:	NIST46.4
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	 0.10 25.0
+          log_k 43.3434
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        5401434
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:         0.10 25.0
 Co+2 + 3 Cyanide- = Co(Cyanide)3-
-	log_k 14.312
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	2001431
-		#        log K source:	NIST46.4
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	 1.00 25.0
+          log_k 14.312
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        2001431
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:         1.00 25.0
 Co+2 + 5 Cyanide- = Co(Cyanide)5-3
-	log_k 23
-	delta_h -257 kJ
-	-gamma 0 0
-		#                  Id:	2001432
-		#        log K source:	NIST46.4
-		#      Delta H source:	NIST46.4
-		#T and ionic strength:	 1.00 25.0
+          log_k 23
+          delta_h -257 kJ
+          -gamma 0 0
+                    #                  Id:        2001432
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        NIST46.4
+                    #T and ionic strength:         1.00 25.0
 Fe+2 + 6 Cyanide- = Fe(Cyanide)6-4
-	log_k 35.4
-	delta_h -358 kJ
-	-gamma 0 0
-		#                  Id:	2801431
-		#        log K source:	NIST46.4
-		#      Delta H source:	NIST46.4
-		#T and ionic strength:	 0.00 25.0
+          log_k 35.4
+          delta_h -358 kJ
+          -gamma 0 0
+                    #                  Id:        2801431
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        NIST46.4
+                    #T and ionic strength:         0.00 25.0
 H+ + Fe+2 + 6 Cyanide- = HFe(Cyanide)6-3
-	log_k 39.71
-	delta_h -356 kJ
-	-gamma 0 0
-		#                  Id:	2801432
-		#        log K source:	NIST46.4
-		#      Delta H source:	NIST46.4
-		#T and ionic strength:	 0.00 25.0
+          log_k 39.71
+          delta_h -356 kJ
+          -gamma 0 0
+                    #                  Id:        2801432
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        NIST46.4
+                    #T and ionic strength:         0.00 25.0
 2 H+ + Fe+2 + 6 Cyanide- = H2Fe(Cyanide)6-2
-	log_k 42.11
-	delta_h -352 kJ
-	-gamma 0 0
-		#                  Id:	2801433
-		#        log K source:	NIST46.4
-		#      Delta H source:	NIST46.4
-		#T and ionic strength:	 0.00 25.0
+          log_k 42.11
+          delta_h -352 kJ
+          -gamma 0 0
+                    #                  Id:        2801433
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        NIST46.4
+                    #T and ionic strength:         0.00 25.0
 Fe+3 + 6 Cyanide- = Fe(Cyanide)6-3
-	log_k 43.6
-	delta_h -293 kJ
-	-gamma 0 0
-		#                  Id:	2811431
-		#        log K source:	NIST46.4
-		#      Delta H source:	NIST46.4
-		#T and ionic strength:	 0.00 25.0
+          log_k 43.6
+          delta_h -293 kJ
+          -gamma 0 0
+                    #                  Id:        2811431
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        NIST46.4
+                    #T and ionic strength:         0.00 25.0
 2 Fe+3 + 6 Cyanide- = Fe2(Cyanide)6
-	log_k 47.6355
-	delta_h -218 kJ
-	-gamma 0 0
-		#                  Id:	2811432
-		#        log K source:	NIST46.4
-		#      Delta H source:	NIST46.4
-		#T and ionic strength:	 0.50 25.0
+          log_k 47.6355
+          delta_h -218 kJ
+          -gamma 0 0
+                    #                  Id:        2811432
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        NIST46.4
+                    #T and ionic strength:         0.50 25.0
 Sn(OH)2 + Fe+3 + 6 Cyanide- + 2 H+ = SnFe(Cyanide)6- + 2 H2O
-	log_k 53.54
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	7901431
-		#        log K source:	Ba1987
-		#      Delta H source:	
-		#T and ionic strength:	 0.00 25.0
+          log_k 53.54
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        7901431
+                    #        log K source:        Ba1987
+                    #      Delta H source:        
+                    #T and ionic strength:         0.00 25.0
 NH4+ + Fe+2 + 6 Cyanide- = NH4Fe(Cyanide)6-3
-	log_k 37.7
-	delta_h -354 kJ
-	-gamma 0 0
-		#                  Id:	4901431
-		#        log K source:	NIST46.4
-		#      Delta H source:	NIST46.4
-		#T and ionic strength:	 0.00 25.0
+          log_k 37.7
+          delta_h -354 kJ
+          -gamma 0 0
+                    #                  Id:        4901431
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        NIST46.4
+                    #T and ionic strength:         0.00 25.0
 Tl+ + Fe+2 + 6 Cyanide- = TlFe(Cyanide)6-3
-	log_k 38.4
-	delta_h -365.5 kJ
-	-gamma 0 0
-		#                  Id:	8701432
-		#        log K source:	NIST46.4
-		#      Delta H source:	NIST46.4
-		#T and ionic strength:	 0.00 25.0
+          log_k 38.4
+          delta_h -365.5 kJ
+          -gamma 0 0
+                    #                  Id:        8701432
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        NIST46.4
+                    #T and ionic strength:         0.00 25.0
 Mg+2 + Fe+3 + 6 Cyanide- = MgFe(Cyanide)6-
-	log_k 46.39
-	delta_h -290 kJ
-	-gamma 0 0
-		#                  Id:	4601431
-		#        log K source:	NIST46.4
-		#      Delta H source:	NIST46.4
-		#T and ionic strength:	 0.00 25.0
+          log_k 46.39
+          delta_h -290 kJ
+          -gamma 0 0
+                    #                  Id:        4601431
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        NIST46.4
+                    #T and ionic strength:         0.00 25.0
 Mg+2 + Fe+2 + 6 Cyanide- = MgFe(Cyanide)6-2
-	log_k 39.21
-	delta_h -346 kJ
-	-gamma 0 0
-		#                  Id:	4601432
-		#        log K source:	NIST46.4
-		#      Delta H source:	NIST46.4
-		#T and ionic strength:	 0.00 25.0
+          log_k 39.21
+          delta_h -346 kJ
+          -gamma 0 0
+                    #                  Id:        4601432
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        NIST46.4
+                    #T and ionic strength:         0.00 25.0
 Ca+2 + Fe+3 + 6 Cyanide- = CaFe(Cyanide)6-
-	log_k 46.43
-	delta_h -291 kJ
-	-gamma 0 0
-		#                  Id:	1501431
-		#        log K source:	NIST46.4
-		#      Delta H source:	NIST46.4
-		#T and ionic strength:	 0.00 25.0
+          log_k 46.43
+          delta_h -291 kJ
+          -gamma 0 0
+                    #                  Id:        1501431
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        NIST46.4
+                    #T and ionic strength:         0.00 25.0
 Ca+2 + Fe+2 + 6 Cyanide- = CaFe(Cyanide)6-2
-	log_k 39.1
-	delta_h -347 kJ
-	-gamma 0 0
-		#                  Id:	1501432
-		#        log K source:	NIST46.4
-		#      Delta H source:	NIST46.4
-		#T and ionic strength:	 0.00 25.0
+          log_k 39.1
+          delta_h -347 kJ
+          -gamma 0 0
+                    #                  Id:        1501432
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        NIST46.4
+                    #T and ionic strength:         0.00 25.0
 2 Ca+2 + Fe+2 + 6 Cyanide- = Ca2Fe(Cyanide)6
-	log_k 40.6
-	delta_h -350.201 kJ
-	-gamma 0 0
-		#                  Id:	1501433
-		#        log K source:	NIST46.4
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	 0.00 25.0
+          log_k 40.6
+          delta_h -350.201 kJ
+          -gamma 0 0
+                    #                  Id:        1501433
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:         0.00 25.0
 Sr+2 + Fe+3 + 6 Cyanide- = SrFe(Cyanide)6-
-	log_k 46.45
-	delta_h -292 kJ
-	-gamma 0 0
-		#                  Id:	8001431
-		#        log K source:	NIST46.4
-		#      Delta H source:	NIST46.4
-		#T and ionic strength:	 0.00 25.0
+          log_k 46.45
+          delta_h -292 kJ
+          -gamma 0 0
+                    #                  Id:        8001431
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        NIST46.4
+                    #T and ionic strength:         0.00 25.0
 Sr+2 + Fe+2 + 6 Cyanide- = SrFe(Cyanide)6-2
-	log_k 39.1
-	delta_h -350 kJ
-	-gamma 0 0
-		#                  Id:	8001432
-		#        log K source:	NIST46.4
-		#      Delta H source:	NIST46.4
-		#T and ionic strength:	 0.00 25.0
+          log_k 39.1
+          delta_h -350 kJ
+          -gamma 0 0
+                    #                  Id:        8001432
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        NIST46.4
+                    #T and ionic strength:         0.00 25.0
 Ba+2 + Fe+2 + 6 Cyanide- = BaFe(Cyanide)6-2
-	log_k 39.19
-	delta_h -342 kJ
-	-gamma 0 0
-		#                  Id:	1001430
-		#        log K source:	NIST46.4
-		#      Delta H source:	NIST46.4
-		#T and ionic strength:	 0.00 25.0
+          log_k 39.19
+          delta_h -342 kJ
+          -gamma 0 0
+                    #                  Id:        1001430
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        NIST46.4
+                    #T and ionic strength:         0.00 25.0
 Ba+2 + Fe+3 + 6 Cyanide- = BaFe(Cyanide)6-
-	log_k 46.48
-	delta_h -292 kJ
-	-gamma 0 0
-		#                  Id:	1001431
-		#        log K source:	NIST46.4
-		#      Delta H source:	NIST46.4
-		#T and ionic strength:	 0.00 25.0
+          log_k 46.48
+          delta_h -292 kJ
+          -gamma 0 0
+                    #                  Id:        1001431
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        NIST46.4
+                    #T and ionic strength:         0.00 25.0
 Na+ + Fe+2 + 6 Cyanide- = NaFe(Cyanide)6-3
-	log_k 37.6
-	delta_h -354 kJ
-	-gamma 0 0
-		#                  Id:	5001431
-		#        log K source:	NIST46.4
-		#      Delta H source:	NIST46.4
-		#T and ionic strength:	 0.00 25.0
+          log_k 37.6
+          delta_h -354 kJ
+          -gamma 0 0
+                    #                  Id:        5001431
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        NIST46.4
+                    #T and ionic strength:         0.00 25.0
 K+ + Fe+2 + 6 Cyanide- = KFe(Cyanide)6-3
-	log_k 37.75
-	delta_h -353.9 kJ
-	-gamma 0 0
-		#                  Id:	4101433
-		#        log K source:	NIST46.4
-		#      Delta H source:	NIST46.4
-		#T and ionic strength:	 0.00 25.0
+          log_k 37.75
+          delta_h -353.9 kJ
+          -gamma 0 0
+                    #                  Id:        4101433
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        NIST46.4
+                    #T and ionic strength:         0.00 25.0
 K+ + Fe+3 + 6 Cyanide- = KFe(Cyanide)6-2
-	log_k 45.04
-	delta_h -291 kJ
-	-gamma 0 0
-		#                  Id:	4101430
-		#        log K source:	NIST46.4
-		#      Delta H source:	NIST46.4
-		#T and ionic strength:	 0.00 25.0
+          log_k 45.04
+          delta_h -291 kJ
+          -gamma 0 0
+                    #                  Id:        4101430
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        NIST46.4
+                    #T and ionic strength:         0.00 25.0
 H+ + PO4-3 = HPO4-2
-	log_k 12.375
-	delta_h -15 kJ
-	-gamma 5 0
-		#                  Id:	3305800
-		#        log K source:	NIST46.3
-		#      Delta H source:	NIST46.3
-		#T and ionic strength:	 0.00 25.0
+          log_k 12.375
+          delta_h -15 kJ
+          -gamma 5 0
+                    #                  Id:        3305800
+                    #        log K source:        NIST46.3
+                    #      Delta H source:        NIST46.3
+                    #T and ionic strength:         0.00 25.0
 2 H+ + PO4-3 = H2PO4-
-	log_k 19.573
-	delta_h -18 kJ
-	-gamma 5.4 0
-		#                  Id:	3305801
-		#        log K source:	NIST46.3
-		#      Delta H source:	NIST46.3
-		#T and ionic strength:	 0.00 25.0
+          log_k 19.573
+          delta_h -18 kJ
+          -gamma 5.4 0
+                    #                  Id:        3305801
+                    #        log K source:        NIST46.3
+                    #      Delta H source:        NIST46.3
+                    #T and ionic strength:         0.00 25.0
 3 H+ + PO4-3 = H3PO4
-	log_k 21.721
-	delta_h -10.1 kJ
-	-gamma 0 0
-		#                  Id:	3305802
-		#        log K source:	NIST46.3
-		#      Delta H source:	NIST46.3
-		#T and ionic strength:	 0.00 25.0
+          log_k 21.721
+          delta_h -10.1 kJ
+          -gamma 0 0
+                    #                  Id:        3305802
+                    #        log K source:        NIST46.3
+                    #      Delta H source:        NIST46.3
+                    #T and ionic strength:         0.00 25.0
 Co+2 + H+ + PO4-3 = CoHPO4
-	log_k 15.4128
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	2005800
-		#        log K source:	NIST46.4
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	 0.10 25.0
+          log_k 15.4128
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        2005800
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:         0.10 25.0
 Fe+2 + 2 H+ + PO4-3 = FeH2PO4+
-	log_k 22.273
-	delta_h 0 kJ
-	-gamma 5.4 0
-		#                  Id:	2805800
-		#        log K source:	NIST46.3
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	 0.00 25.0
+          log_k 22.273
+          delta_h 0 kJ
+          -gamma 5.4 0
+                    #                  Id:        2805800
+                    #        log K source:        NIST46.3
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:         0.00 25.0
 Fe+2 + H+ + PO4-3 = FeHPO4
-	log_k 15.975
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	2805801
-		#        log K source:	NIST46.3
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	 0.00 25.0
+          log_k 15.975
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        2805801
+                    #        log K source:        NIST46.3
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:         0.00 25.0
 Fe+3 + 2 H+ + PO4-3 = FeH2PO4+2
-	log_k 23.8515
-	delta_h 0 kJ
-	-gamma 5.4 0
-		#                  Id:	2815801
-		#        log K source:	NIST46.3
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	 0.50 25.0
+          log_k 23.8515
+          delta_h 0 kJ
+          -gamma 5.4 0
+                    #                  Id:        2815801
+                    #        log K source:        NIST46.3
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:         0.50 25.0
 Fe+3 + H+ + PO4-3 = FeHPO4+
-	log_k 22.292
-	delta_h -30.5432 kJ
-	-gamma 5.4 0
-		#                  Id:	2815800
-		#        log K source:	NIST46.3
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	 0.50 25.0
+          log_k 22.292
+          delta_h -30.5432 kJ
+          -gamma 5.4 0
+                    #                  Id:        2815800
+                    #        log K source:        NIST46.3
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:         0.50 25.0
 Cr(OH)2+ + 4 H+ + PO4-3 = CrH2PO4+2 + 2 H2O
-	log_k 31.9068
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	2115800
-		#        log K source:	MTQ3.11
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	
+          log_k 31.9068
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        2115800
+                    #        log K source:        MTQ3.11
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:        
 U+4 + PO4-3 + H+ = UHPO4+2
-	log_k 24.443
-	delta_h 31.38 kJ
-	-gamma 0 0
-		#                  Id:	8915800
-		#        log K source:	MTQ3.11
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	
+          log_k 24.443
+          delta_h 31.38 kJ
+          -gamma 0 0
+                    #                  Id:        8915800
+                    #        log K source:        MTQ3.11
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:        
 U+4 + 2 PO4-3 + 2 H+ = U(HPO4)2
-	log_k 46.833
-	delta_h 7.1128 kJ
-	-gamma 0 0
-		#                  Id:	8915801
-		#        log K source:	MTQ3.11
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	
+          log_k 46.833
+          delta_h 7.1128 kJ
+          -gamma 0 0
+                    #                  Id:        8915801
+                    #        log K source:        MTQ3.11
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:        
 U+4 + 3 PO4-3 + 3 H+ = U(HPO4)3-2
-	log_k 67.564
-	delta_h -32.6352 kJ
-	-gamma 0 0
-		#                  Id:	8915802
-		#        log K source:	MTQ3.11
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	
+          log_k 67.564
+          delta_h -32.6352 kJ
+          -gamma 0 0
+                    #                  Id:        8915802
+                    #        log K source:        MTQ3.11
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:        
 U+4 + 4 PO4-3 + 4 H+ = U(HPO4)4-4
-	log_k 88.483
-	delta_h -110.876 kJ
-	-gamma 0 0
-		#                  Id:	8915803
-		#        log K source:	MTQ3.11
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	
+          log_k 88.483
+          delta_h -110.876 kJ
+          -gamma 0 0
+                    #                  Id:        8915803
+                    #        log K source:        MTQ3.11
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:        
 UO2+2 + H+ + PO4-3 = UO2HPO4
-	log_k 19.655
-	delta_h -8.7864 kJ
-	-gamma 0 0
-		#                  Id:	8935800
-		#        log K source:	NIST46.3
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	 0.00 25.0
+          log_k 19.655
+          delta_h -8.7864 kJ
+          -gamma 0 0
+                    #                  Id:        8935800
+                    #        log K source:        NIST46.3
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:         0.00 25.0
 UO2+2 + 2 PO4-3 + 2 H+ = UO2(HPO4)2-2
-	log_k 42.988
-	delta_h -47.6934 kJ
-	-gamma 0 0
-		#                  Id:	8935801
-		#        log K source:	MTQ3.11
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	
+          log_k 42.988
+          delta_h -47.6934 kJ
+          -gamma 0 0
+                    #                  Id:        8935801
+                    #        log K source:        MTQ3.11
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:        
 UO2+2 + 2 H+ + PO4-3 = UO2H2PO4+
-	log_k 22.833
-	delta_h -15.4808 kJ
-	-gamma 0 0
-		#                  Id:	8935802
-		#        log K source:	NIST46.3
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	 0.00 25.0
+          log_k 22.833
+          delta_h -15.4808 kJ
+          -gamma 0 0
+                    #                  Id:        8935802
+                    #        log K source:        NIST46.3
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:         0.00 25.0
 UO2+2 + 2 PO4-3 + 4 H+ = UO2(H2PO4)2
-	log_k 44.7
-	delta_h -69.036 kJ
-	-gamma 0 0
-		#                  Id:	8935803
-		#        log K source:	MTQ3.11
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	
+          log_k 44.7
+          delta_h -69.036 kJ
+          -gamma 0 0
+                    #                  Id:        8935803
+                    #        log K source:        MTQ3.11
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:        
 UO2+2 + 3 PO4-3 + 6 H+ = UO2(H2PO4)3-
-	log_k 66.245
-	delta_h -119.662 kJ
-	-gamma 0 0
-		#                  Id:	8935804
-		#        log K source:	MTQ3.11
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	
+          log_k 66.245
+          delta_h -119.662 kJ
+          -gamma 0 0
+                    #                  Id:        8935804
+                    #        log K source:        MTQ3.11
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:        
 UO2+2 + PO4-3 = UO2PO4-
-	log_k 13.25
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	8935805
-		#        log K source:	NIST46.4
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	 0.00 25.0
+          log_k 13.25
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        8935805
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:         0.00 25.0
 Mg+2 + PO4-3 = MgPO4-
-	log_k 4.654
-	delta_h 12.9704 kJ
-	-gamma 5.4 0
-		#                  Id:	4605800
-		#        log K source:	SCD3.02 (1993 GMa)
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	 0.20 25.0
+          log_k 4.654
+          delta_h 12.9704 kJ
+          -gamma 5.4 0
+                    #                  Id:        4605800
+                    #        log K source:        SCD3.02 (1993 GMa)
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:         0.20 25.0
 Mg+2 + 2 H+ + PO4-3 = MgH2PO4+
-	log_k 21.2561
-	delta_h -4.6861 kJ
-	-gamma 5.4 0
-		#                  Id:	4605801
-		#        log K source:	NIST46.3
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	 0.00 37.0
+          log_k 21.2561
+          delta_h -4.6861 kJ
+          -gamma 5.4 0
+                    #                  Id:        4605801
+                    #        log K source:        NIST46.3
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:         0.00 37.0
 Mg+2 + H+ + PO4-3 = MgHPO4
-	log_k 15.175
-	delta_h -3 kJ
-	-gamma 0 0
-		#                  Id:	4605802
-		#        log K source:	NIST46.3
-		#      Delta H source:	NIST46.3
-		#T and ionic strength:	 0.00 25.0
+          log_k 15.175
+          delta_h -3 kJ
+          -gamma 0 0
+                    #                  Id:        4605802
+                    #        log K source:        NIST46.3
+                    #      Delta H source:        NIST46.3
+                    #T and ionic strength:         0.00 25.0
 Ca+2 + H+ + PO4-3 = CaHPO4
-	log_k 15.035
-	delta_h -3 kJ
-	-gamma 0 0
-		#                  Id:	1505800
-		#        log K source:	NIST46.3
-		#      Delta H source:	NIST46.3
-		#T and ionic strength:	 0.00 25.0
+          log_k 15.035
+          delta_h -3 kJ
+          -gamma 0 0
+                    #                  Id:        1505800
+                    #        log K source:        NIST46.3
+                    #      Delta H source:        NIST46.3
+                    #T and ionic strength:         0.00 25.0
 Ca+2 + PO4-3 = CaPO4-
-	log_k 6.46
-	delta_h 12.9704 kJ
-	-gamma 5.4 0
-		#                  Id:	1505801
-		#        log K source:	SCD3.02 (1993 GMa)
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	 0.00 25.0
+          log_k 6.46
+          delta_h 12.9704 kJ
+          -gamma 5.4 0
+                    #                  Id:        1505801
+                    #        log K source:        SCD3.02 (1993 GMa)
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:         0.00 25.0
 Ca+2 + 2 H+ + PO4-3 = CaH2PO4+
-	log_k 20.923
-	delta_h -6 kJ
-	-gamma 5.4 0
-		#                  Id:	1505802
-		#        log K source:	NIST46.3
-		#      Delta H source:	NIST46.3
-		#T and ionic strength:	 0.00 25.0
+          log_k 20.923
+          delta_h -6 kJ
+          -gamma 5.4 0
+                    #                  Id:        1505802
+                    #        log K source:        NIST46.3
+                    #      Delta H source:        NIST46.3
+                    #T and ionic strength:         0.00 25.0
 Sr+2 + H+ + PO4-3 = SrHPO4
-	log_k 14.8728
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	8005800
-		#        log K source:	NIST46.4
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	 0.10 25.0
+          log_k 14.8728
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        8005800
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:         0.10 25.0
 Sr+2 + 2 H+ + PO4-3 = SrH2PO4+
-	log_k 20.4019
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	8005801
-		#        log K source:	NIST46.4
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	 0.10 20.0
+          log_k 20.4019
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        8005801
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:         0.10 20.0
 Na+ + H+ + PO4-3 = NaHPO4-
-	log_k 13.445
-	delta_h 0 kJ
-	-gamma 5.4 0
-		#                  Id:	5005800
-		#        log K source:	NIST46.3
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	 0.00 25.0
+          log_k 13.445
+          delta_h 0 kJ
+          -gamma 5.4 0
+                    #                  Id:        5005800
+                    #        log K source:        NIST46.3
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:         0.00 25.0
 K+ + H+ + PO4-3 = KHPO4-
-	log_k 13.255
-	delta_h 0 kJ
-	-gamma 5.4 0
-		#                  Id:	4105800
-		#        log K source:	NIST46.3
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	 0.00 25.0
+          log_k 13.255
+          delta_h 0 kJ
+          -gamma 5.4 0
+                    #                  Id:        4105800
+                    #        log K source:        NIST46.3
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:         0.00 25.0
 H3AsO3 = AsO3-3 + 3 H+
-	log_k -34.744
-	delta_h 84.726 kJ
-	-gamma 0 0
-		#                  Id:	3300602
-		#        log K source:	MTQ3.11
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	
+          log_k -34.744
+          delta_h 84.726 kJ
+          -gamma 0 0
+                    #                  Id:        3300602
+                    #        log K source:        MTQ3.11
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:        
 H3AsO3 = HAsO3-2 + 2 H+
-	log_k -21.33
-	delta_h 59.4086 kJ
-	-gamma 0 0
-		#                  Id:	3300601
-		#        log K source:	MTQ3.11
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	
+          log_k -21.33
+          delta_h 59.4086 kJ
+          -gamma 0 0
+                    #                  Id:        3300601
+                    #        log K source:        MTQ3.11
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:        
 H3AsO3 = H2AsO3- + H+
-	log_k -9.29
-	delta_h 27.41 kJ
-	-gamma 0 0
-		#                  Id:	3300600
-		#        log K source:	NIST46.4
-		#      Delta H source:	NIST2.1.1
-		#T and ionic strength:	 0.00 25.0
+          log_k -9.29
+          delta_h 27.41 kJ
+          -gamma 0 0
+                    #                  Id:        3300600
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        NIST2.1.1
+                    #T and ionic strength:         0.00 25.0
 H3AsO3 + H+ = H4AsO3+
-	log_k -0.305
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	3300603
-		#        log K source:	MTQ3.11
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	
+          log_k -0.305
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        3300603
+                    #        log K source:        MTQ3.11
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:        
 H3AsO4 = AsO4-3 + 3 H+
-	log_k -20.7
-	delta_h 12.9 kJ
-	-gamma 0 0
-		#                  Id:	3300613
-		#        log K source:	NIST46.4
-		#      Delta H source:	NIST46.4
-		#T and ionic strength:	 0.00 25.0
+          log_k -20.7
+          delta_h 12.9 kJ
+          -gamma 0 0
+                    #                  Id:        3300613
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        NIST46.4
+                    #T and ionic strength:         0.00 25.0
 H3AsO4 = HAsO4-2 + 2 H+
-	log_k -9.2
-	delta_h -4.1 kJ
-	-gamma 0 0
-		#                  Id:	3300612
-		#        log K source:	NIST46.4
-		#      Delta H source:	NIST46.4
-		#T and ionic strength:	 0.00 25.0
+          log_k -9.2
+          delta_h -4.1 kJ
+          -gamma 0 0
+                    #                  Id:        3300612
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        NIST46.4
+                    #T and ionic strength:         0.00 25.0
 H3AsO4 = H2AsO4- + H+
-	log_k -2.24
-	delta_h -7.1 kJ
-	-gamma 0 0
-		#                  Id:	3300611
-		#        log K source:	NIST46.4
-		#      Delta H source:	NIST46.4
-		#T and ionic strength:	 0.00 25.0
+          log_k -2.24
+          delta_h -7.1 kJ
+          -gamma 0 0
+                    #                  Id:        3300611
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        NIST46.4
+                    #T and ionic strength:         0.00 25.0
 Sb(OH)3 + H2O = Sb(OH)4- + H+
-	log_k -12.0429
-	delta_h 69.8519 kJ
-	-gamma 0 0
-		#                  Id:	7400020
-		#        log K source:	PNL89
-		#      Delta H source:	PNL89
-		#T and ionic strength:	
+          log_k -12.0429
+          delta_h 69.8519 kJ
+          -gamma 0 0
+                    #                  Id:        7400020
+                    #        log K source:        PNL89
+                    #      Delta H source:        PNL89
+                    #T and ionic strength:        
 Sb(OH)3 + H+ = Sb(OH)2+ + H2O
-	log_k 1.3853
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	7403302
-		#        log K source:	PNL89
-		#      Delta H source:	PNL89
-		#T and ionic strength:	
+          log_k 1.3853
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        7403302
+                    #        log K source:        PNL89
+                    #      Delta H source:        PNL89
+                    #T and ionic strength:        
 Sb(OH)3 = HSbO2 + H2O
-	log_k -0.0105
-	delta_h -0.13 kJ
-	-gamma 0 0
-		#                  Id:	7400021
-		#        log K source:	NIST2.1.1
-		#      Delta H source:	NIST2.1.1
-		#T and ionic strength:	
+          log_k -0.0105
+          delta_h -0.13 kJ
+          -gamma 0 0
+                    #                  Id:        7400021
+                    #        log K source:        NIST2.1.1
+                    #      Delta H source:        NIST2.1.1
+                    #T and ionic strength:        
 Sb(OH)3 = SbO2- + H2O + H+
-	log_k -11.8011
-	delta_h 70.1866 kJ
-	-gamma 0 0
-		#                  Id:	7403301
-		#        log K source:	PNL89
-		#      Delta H source:	PNL89
-		#T and ionic strength:	
+          log_k -11.8011
+          delta_h 70.1866 kJ
+          -gamma 0 0
+                    #                  Id:        7403301
+                    #        log K source:        PNL89
+                    #      Delta H source:        PNL89
+                    #T and ionic strength:        
 Sb(OH)3 + H+ = SbO+ + 2 H2O
-	log_k 0.9228
-	delta_h 8.2425 kJ
-	-gamma 0 0
-		#                  Id:	7403300
-		#        log K source:	PNL89
-		#      Delta H source:	PNL89
-		#T and ionic strength:	
+          log_k 0.9228
+          delta_h 8.2425 kJ
+          -gamma 0 0
+                    #                  Id:        7403300
+                    #        log K source:        PNL89
+                    #      Delta H source:        PNL89
+                    #T and ionic strength:        
 Sb(OH)6- = SbO3- + 3 H2O
-	log_k 2.9319
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	7410021
-		#        log K source:	PNL89
-		#      Delta H source:	PNL89
-		#T and ionic strength:	
+          log_k 2.9319
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        7410021
+                    #        log K source:        PNL89
+                    #      Delta H source:        PNL89
+                    #T and ionic strength:        
 Sb(OH)6- + 2 H+ = SbO2+ + 4 H2O
-	log_k 2.3895
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	7413300
-		#        log K source:	PNL89
-		#      Delta H source:	PNL89
-		#T and ionic strength:	
+          log_k 2.3895
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        7413300
+                    #        log K source:        PNL89
+                    #      Delta H source:        PNL89
+                    #T and ionic strength:        
 H+ + CO3-2 = HCO3-
-	log_k 10.329
-	delta_h -14.6 kJ
-	-gamma 5.4 0
-		#                  Id:	3301400
-		#        log K source:	NIST46.4
-		#      Delta H source:	NIST46.4
-		#T and ionic strength:	 0.00 25.0
+          log_k 10.329
+          delta_h -14.6 kJ
+          -gamma 5.4 0
+                    #                  Id:        3301400
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        NIST46.4
+                    #T and ionic strength:         0.00 25.0
 2 H+ + CO3-2 = H2CO3
-	log_k 16.681
-	delta_h -23.76 kJ
-	-gamma 0 0
-		#                  Id:	3301401
-		#        log K source:	NIST46.4
-		#      Delta H source:	NIST46.4
-		#T and ionic strength:	 0.00 25.0
+          log_k 16.681
+          delta_h -23.76 kJ
+          -gamma 0 0
+                    #                  Id:        3301401
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        NIST46.4
+                    #T and ionic strength:         0.00 25.0
 Pb+2 + 2 CO3-2 = Pb(CO3)2-2
-	log_k 9.938
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	6001400
-		#        log K source:	NIST46.3
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	 0.50 25.0
+          log_k 9.938
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        6001400
+                    #        log K source:        NIST46.3
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:         0.50 25.0
 Pb+2 + CO3-2 = PbCO3
-	log_k 6.478
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	6001401
-		#        log K source:	NIST46.3
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	 0.50 25.0
+          log_k 6.478
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        6001401
+                    #        log K source:        NIST46.3
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:         0.50 25.0
 Pb+2 + CO3-2 + H+ = PbHCO3+
-	log_k 13.2
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	6001402
-		#        log K source:	MTQ3.11
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	
+          log_k 13.2
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        6001402
+                    #        log K source:        MTQ3.11
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:        
 Zn+2 + CO3-2 = ZnCO3
-	log_k 4.76
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	9501401
-		#        log K source:	NIST46.4
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	 0.00 25.0
+          log_k 4.76
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        9501401
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:         0.00 25.0
 Zn+2 + H+ + CO3-2 = ZnHCO3+
-	log_k 11.829
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	9501400
-		#        log K source:	NIST46.4
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	 0.00 25.0
+          log_k 11.829
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        9501400
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:         0.00 25.0
 Hg(OH)2 + 2 H+ + CO3-2 = HgCO3 + 2 H2O
-	log_k 18.272
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	3611401
-		#        log K source:	NIST46.4
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	 0.50 25.0
+          log_k 18.272
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        3611401
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:         0.50 25.0
 Hg(OH)2 + 2 H+ + 2 CO3-2 = Hg(CO3)2-2 + 2 H2O
-	log_k 21.772
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	3611402
-		#        log K source:	NIST46.4
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	 0.50 25.0
+          log_k 21.772
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        3611402
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:         0.50 25.0
 Hg(OH)2 + 3 H+ + CO3-2 = HgHCO3+ + 2 H2O
-	log_k 22.542
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	3611403
-		#        log K source:	NIST46.4
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	 0.50 25.0
+          log_k 22.542
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        3611403
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:         0.50 25.0
 Cd+2 + CO3-2 = CdCO3
-	log_k 4.3578
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	1601401
-		#        log K source:	NIST46.4
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	 0.10 25.0
+          log_k 4.3578
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        1601401
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:         0.10 25.0
 Cd+2 + H+ + CO3-2 = CdHCO3+
-	log_k 10.6863
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	1601400
-		#        log K source:	NIST46.4
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	 3.00 25.0
+          log_k 10.6863
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        1601400
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:         3.00 25.0
 Cd+2 + 2 CO3-2 = Cd(CO3)2-2
-	log_k 7.2278
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	1601403
-		#        log K source:	NIST46.4
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	 0.10 20.0
+          log_k 7.2278
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        1601403
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:         0.10 20.0
 Cu+2 + CO3-2 = CuCO3
-	log_k 6.77
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	2311400
-		#        log K source:	NIST46.4
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	 0.00 25.0
+          log_k 6.77
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        2311400
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:         0.00 25.0
 Cu+2 + H+ + CO3-2 = CuHCO3+
-	log_k 12.129
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	2311402
-		#        log K source:	NIST46.4
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	 0.00 25.0
+          log_k 12.129
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        2311402
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:         0.00 25.0
 Cu+2 + 2 CO3-2 = Cu(CO3)2-2
-	log_k 10.2
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	2311401
-		#        log K source:	NIST46.4
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	 0.00 25.0
+          log_k 10.2
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        2311401
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:         0.00 25.0
 Ni+2 + CO3-2 = NiCO3
-	log_k 4.5718
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	5401401
-		#        log K source:	NIST46.3
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	 0.70 25.0
+          log_k 4.5718
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        5401401
+                    #        log K source:        NIST46.3
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:         0.70 25.0
 Ni+2 + H+ + CO3-2 = NiHCO3+
-	log_k 12.4199
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	5401400
-		#        log K source:	NIST46.3
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	 0.70 25.0
+          log_k 12.4199
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        5401400
+                    #        log K source:        NIST46.3
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:         0.70 25.0
 Co+2 + CO3-2 = CoCO3
-	log_k 4.228
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	2001400
-		#        log K source:	NIST46.4
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	 0.50 25.0
+          log_k 4.228
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        2001400
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:         0.50 25.0
 Co+2 + H+ + CO3-2 = CoHCO3+
-	log_k 12.2199
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	2001401
-		#        log K source:	NIST46.4
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	 0.70 25.0
+          log_k 12.2199
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        2001401
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:         0.70 25.0
 Fe+2 + H+ + CO3-2 = FeHCO3+
-	log_k 11.429
-	delta_h 0 kJ
-	-gamma 6 0
-		#                  Id:	2801400
-		#        log K source:	NIST46.4
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	 0.00 25.0
+          log_k 11.429
+          delta_h 0 kJ
+          -gamma 6 0
+                    #                  Id:        2801400
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:         0.00 25.0
 Mn+2 + H+ + CO3-2 = MnHCO3+
-	log_k 11.629
-	delta_h -10.6 kJ
-	-gamma 5 0
-		#                  Id:	4701400
-		#        log K source:	NIST46.4
-		#      Delta H source:	NIST46.4
-		#T and ionic strength:	 0.00 25.0
+          log_k 11.629
+          delta_h -10.6 kJ
+          -gamma 5 0
+                    #                  Id:        4701400
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        NIST46.4
+                    #T and ionic strength:         0.00 25.0
 UO2+2 + CO3-2 = UO2CO3
-	log_k 9.6
-	delta_h 4 kJ
-	-gamma 0 0
-		#                  Id:	8931400
-		#        log K source:	NIST46.3
-		#      Delta H source:	NIST46.3
-		#T and ionic strength:	 0.00 25.0
+          log_k 9.6
+          delta_h 4 kJ
+          -gamma 0 0
+                    #                  Id:        8931400
+                    #        log K source:        NIST46.3
+                    #      Delta H source:        NIST46.3
+                    #T and ionic strength:         0.00 25.0
 UO2+2 + 2 CO3-2 = UO2(CO3)2-2
-	log_k 16.9
-	delta_h 16 kJ
-	-gamma 0 0
-		#                  Id:	8931401
-		#        log K source:	NIST46.3
-		#      Delta H source:	NIST46.3
-		#T and ionic strength:	 0.00 25.0
+          log_k 16.9
+          delta_h 16 kJ
+          -gamma 0 0
+                    #                  Id:        8931401
+                    #        log K source:        NIST46.3
+                    #      Delta H source:        NIST46.3
+                    #T and ionic strength:         0.00 25.0
 UO2+2 + 3 CO3-2 = UO2(CO3)3-4
-	log_k 21.6
-	delta_h -40 kJ
-	-gamma 0 0
-		#                  Id:	8931402
-		#        log K source:	NIST46.3
-		#      Delta H source:	NIST46.3
-		#T and ionic strength:	 0.00 25.0
+          log_k 21.6
+          delta_h -40 kJ
+          -gamma 0 0
+                    #                  Id:        8931402
+                    #        log K source:        NIST46.3
+                    #      Delta H source:        NIST46.3
+                    #T and ionic strength:         0.00 25.0
 Be+2 + CO3-2 = BeCO3
-	log_k 6.2546
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	1101401
-		#        log K source:	NIST46.4
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	 3.00 25.0
+          log_k 6.2546
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        1101401
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:         3.00 25.0
 Mg+2 + CO3-2 = MgCO3
-	log_k 2.92
-	delta_h 12 kJ
-	-gamma 0 0
-		#                  Id:	4601400
-		#        log K source:	NIST46.3
-		#      Delta H source:	NIST46.3
-		#T and ionic strength:	 0.00 25.0
+          log_k 2.92
+          delta_h 12 kJ
+          -gamma 0 0
+                    #                  Id:        4601400
+                    #        log K source:        NIST46.3
+                    #      Delta H source:        NIST46.3
+                    #T and ionic strength:         0.00 25.0
 Mg+2 + H+ + CO3-2 = MgHCO3+
-	log_k 11.339
-	delta_h -10.6 kJ
-	-gamma 4 0
-		#                  Id:	4601401
-		#        log K source:	NIST46.3
-		#      Delta H source:	NIST46.3
-		#T and ionic strength:	 0.00 25.0
+          log_k 11.339
+          delta_h -10.6 kJ
+          -gamma 4 0
+                    #                  Id:        4601401
+                    #        log K source:        NIST46.3
+                    #      Delta H source:        NIST46.3
+                    #T and ionic strength:         0.00 25.0
 Ca+2 + H+ + CO3-2 = CaHCO3+
-	log_k 11.599
-	delta_h 5.4 kJ
-	-gamma 6 0
-		#                  Id:	1501400
-		#        log K source:	NIST46.3
-		#      Delta H source:	NIST46.3
-		#T and ionic strength:	 0.00 25.0
+          log_k 11.599
+          delta_h 5.4 kJ
+          -gamma 6 0
+                    #                  Id:        1501400
+                    #        log K source:        NIST46.3
+                    #      Delta H source:        NIST46.3
+                    #T and ionic strength:         0.00 25.0
 CO3-2 + Ca+2 = CaCO3
-	log_k 3.2
-	delta_h 16 kJ
-	-gamma 0 0
-		#                  Id:	1501401
-		#        log K source:	NIST46.3
-		#      Delta H source:	NIST46.3
-		#T and ionic strength:	 0.00 25.0
+          log_k 3.2
+          delta_h 16 kJ
+          -gamma 0 0
+                    #                  Id:        1501401
+                    #        log K source:        NIST46.3
+                    #      Delta H source:        NIST46.3
+                    #T and ionic strength:         0.00 25.0
 Sr+2 + CO3-2 = SrCO3
-	log_k 2.81
-	delta_h 20 kJ
-	-gamma 0 0
-		#                  Id:	8001401
-		#        log K source:	NIST46.4
-		#      Delta H source:	NIST46.4
-		#T and ionic strength:	 0.00 25.0
+          log_k 2.81
+          delta_h 20 kJ
+          -gamma 0 0
+                    #                  Id:        8001401
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        NIST46.4
+                    #T and ionic strength:         0.00 25.0
 Sr+2 + H+ + CO3-2 = SrHCO3+
-	log_k 11.539
-	delta_h 10.4 kJ
-	-gamma 6 0
-		#                  Id:	8001400
-		#        log K source:	NIST46.4
-		#      Delta H source:	NIST46.4
-		#T and ionic strength:	 0.00 25.0
+          log_k 11.539
+          delta_h 10.4 kJ
+          -gamma 6 0
+                    #                  Id:        8001400
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        NIST46.4
+                    #T and ionic strength:         0.00 25.0
 Ba+2 + CO3-2 = BaCO3
-	log_k 2.71
-	delta_h 16 kJ
-	-gamma 0 0
-		#                  Id:	1001401
-		#        log K source:	NIST46.4
-		#      Delta H source:	NIST46.4
-		#T and ionic strength:	 0.00 25.0
+          log_k 2.71
+          delta_h 16 kJ
+          -gamma 0 0
+                    #                  Id:        1001401
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        NIST46.4
+                    #T and ionic strength:         0.00 25.0
 Ba+2 + H+ + CO3-2 = BaHCO3+
-	log_k 11.309
-	delta_h 10.4 kJ
-	-gamma 6 0
-		#                  Id:	1001400
-		#        log K source:	NIST46.4
-		#      Delta H source:	NIST46.4
-		#T and ionic strength:	 0.00 25.0
+          log_k 11.309
+          delta_h 10.4 kJ
+          -gamma 6 0
+                    #                  Id:        1001400
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        NIST46.4
+                    #T and ionic strength:         0.00 25.0
 Na+ + CO3-2 = NaCO3-
-	log_k 1.27
-	delta_h -20.35 kJ
-	-gamma 5.4 0
-		#                  Id:	5001400
-		#        log K source:	NIST46.3
-		#      Delta H source:	NIST2.1.1
-		#T and ionic strength:	 0.00 25.0
+          log_k 1.27
+          delta_h -20.35 kJ
+          -gamma 5.4 0
+                    #                  Id:        5001400
+                    #        log K source:        NIST46.3
+                    #      Delta H source:        NIST2.1.1
+                    #T and ionic strength:         0.00 25.0
 Na+ + H+ + CO3-2 = NaHCO3
-	log_k 10.079
-	delta_h -28.3301 kJ
-	-gamma 0 0
-		#                  Id:	5001401
-		#        log K source:	NIST46.3
-		#      Delta H source:	NIST2.1.1
-		#T and ionic strength:	 0.00 25.0
+          log_k 10.079
+          delta_h -28.3301 kJ
+          -gamma 0 0
+                    #                  Id:        5001401
+                    #        log K source:        NIST46.3
+                    #      Delta H source:        NIST2.1.1
+                    #T and ionic strength:         0.00 25.0
 H4SiO4 = H2SiO4-2 + 2 H+
-	log_k -23.04
-	delta_h 61 kJ
-	-gamma 5.4 0
-		#                  Id:	3307701
-		#        log K source:	NIST46.4
-		#      Delta H source:	NIST46.4
-		#T and ionic strength:	 0.00 25.0
+          log_k -23.04
+          delta_h 61 kJ
+          -gamma 5.4 0
+                    #                  Id:        3307701
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        NIST46.4
+                    #T and ionic strength:         0.00 25.0
 H4SiO4 = H3SiO4- + H+
-	log_k -9.84
-	delta_h 20 kJ
-	-gamma 4 0
-		#                  Id:	3307700
-		#        log K source:	NIST46.4
-		#      Delta H source:	NIST46.4
-		#T and ionic strength:	 0.00 25.0
+          log_k -9.84
+          delta_h 20 kJ
+          -gamma 4 0
+                    #                  Id:        3307700
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        NIST46.4
+                    #T and ionic strength:         0.00 25.0
 UO2+2 + H4SiO4 = UO2H3SiO4+ + H+
-	log_k -1.9111
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	8937700
-		#        log K source:	NIST46.4
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	 0.10 25.0
+          log_k -1.9111
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        8937700
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:         0.10 25.0
 H3BO3 = H2BO3- + H+
-	log_k -9.236
-	delta_h 13 kJ
-	-gamma 2.5 0
-		#                  Id:	3300900
-		#        log K source:	NIST46.4
-		#      Delta H source:	NIST46.4
-		#T and ionic strength:	 0.00 25.0
+          log_k -9.236
+          delta_h 13 kJ
+          -gamma 2.5 0
+                    #                  Id:        3300900
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        NIST46.4
+                    #T and ionic strength:         0.00 25.0
 2 H3BO3 = H5(BO3)2- + H+
-	log_k -9.306
-	delta_h 8.4 kJ
-	-gamma 2.5 0
-		#                  Id:	3300901
-		#        log K source:	NIST46.4
-		#      Delta H source:	NIST46.4
-		#T and ionic strength:	 0.00 25.0
+          log_k -9.306
+          delta_h 8.4 kJ
+          -gamma 2.5 0
+                    #                  Id:        3300901
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        NIST46.4
+                    #T and ionic strength:         0.00 25.0
 3 H3BO3 = H8(BO3)3- + H+
-	log_k -7.306
-	delta_h 29.4 kJ
-	-gamma 2.5 0
-		#                  Id:	3300902
-		#        log K source:	NIST46.4
-		#      Delta H source:	NIST46.4
-		#T and ionic strength:	 0.00 25.0
+          log_k -7.306
+          delta_h 29.4 kJ
+          -gamma 2.5 0
+                    #                  Id:        3300902
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        NIST46.4
+                    #T and ionic strength:         0.00 25.0
 Ag+ + H3BO3 = AgH2BO3 + H+
-	log_k -8.036
-	delta_h 0 kJ
-	-gamma 2.5 0
-		#                  Id:	200901
-		#        log K source:	NIST46.4
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	 0.00 25.0
+          log_k -8.036
+          delta_h 0 kJ
+          -gamma 2.5 0
+                    #                  Id:        200901
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:         0.00 25.0
 Mg+2 + H3BO3 = MgH2BO3+ + H+
-	log_k -7.696
-	delta_h 13 kJ
-	-gamma 2.5 0
-		#                  Id:	4600901
-		#        log K source:	NIST46.4
-		#      Delta H source:	NIST46.4
-		#T and ionic strength:	 0.00 25.0
+          log_k -7.696
+          delta_h 13 kJ
+          -gamma 2.5 0
+                    #                  Id:        4600901
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        NIST46.4
+                    #T and ionic strength:         0.00 25.0
 Ca+2 + H3BO3 = CaH2BO3+ + H+
-	log_k -7.476
-	delta_h 17 kJ
-	-gamma 2.5 0
-		#                  Id:	1500901
-		#        log K source:	NIST46.4
-		#      Delta H source:	NIST46.4
-		#T and ionic strength:	 0.00 25.0
+          log_k -7.476
+          delta_h 17 kJ
+          -gamma 2.5 0
+                    #                  Id:        1500901
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        NIST46.4
+                    #T and ionic strength:         0.00 25.0
 Sr+2 + H3BO3 = SrH2BO3+ + H+
-	log_k -7.686
-	delta_h 17 kJ
-	-gamma 2.5 0
-		#                  Id:	8000901
-		#        log K source:	NIST46.4
-		#      Delta H source:	NIST46.4
-		#T and ionic strength:	 0.00 25.0
+          log_k -7.686
+          delta_h 17 kJ
+          -gamma 2.5 0
+                    #                  Id:        8000901
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        NIST46.4
+                    #T and ionic strength:         0.00 25.0
 Ba+2 + H3BO3 = BaH2BO3+ + H+
-	log_k -7.746
-	delta_h 17 kJ
-	-gamma 2.5 0
-		#                  Id:	1000901
-		#        log K source:	NIST46.4
-		#      Delta H source:	NIST46.4
-		#T and ionic strength:	 0.00 25.0
+          log_k -7.746
+          delta_h 17 kJ
+          -gamma 2.5 0
+                    #                  Id:        1000901
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        NIST46.4
+                    #T and ionic strength:         0.00 25.0
 Na+ + H3BO3 = NaH2BO3 + H+
-	log_k -9.036
-	delta_h 0 kJ
-	-gamma 2.5 0
-		#                  Id:	5000901
-		#        log K source:	NIST46.4
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	 0.00 25.0
+          log_k -9.036
+          delta_h 0 kJ
+          -gamma 2.5 0
+                    #                  Id:        5000901
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:         0.00 25.0
 CrO4-2 + H+ = HCrO4-
-	log_k 6.51
-	delta_h 2 kJ
-	-gamma 0 0
-		#                  Id:	2123300
-		#        log K source:	NIST46.4
-		#      Delta H source:	NIST46.4
-		#T and ionic strength:	 0.00 25.0
+          log_k 6.51
+          delta_h 2 kJ
+          -gamma 0 0
+                    #                  Id:        2123300
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        NIST46.4
+                    #T and ionic strength:         0.00 25.0
 CrO4-2 + 2 H+ = H2CrO4
-	log_k 6.4188
-	delta_h 39 kJ
-	-gamma 0 0
-		#                  Id:	2123301
-		#        log K source:	NIST46.4
-		#      Delta H source:	NIST46.4
-		#T and ionic strength:	 0.00 20.0
+          log_k 6.4188
+          delta_h 39 kJ
+          -gamma 0 0
+                    #                  Id:        2123301
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        NIST46.4
+                    #T and ionic strength:         0.00 20.0
 2 CrO4-2 + 2 H+ = Cr2O7-2 + H2O
-	log_k 14.56
-	delta_h -15 kJ
-	-gamma 0 0
-		#                  Id:	2123302
-		#        log K source:	NIST46.4
-		#      Delta H source:	NIST46.4
-		#T and ionic strength:	 0.00 25.0
+          log_k 14.56
+          delta_h -15 kJ
+          -gamma 0 0
+                    #                  Id:        2123302
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        NIST46.4
+                    #T and ionic strength:         0.00 25.0
 CrO4-2 + Cl- + 2 H+ = CrO3Cl- + H2O
-	log_k 7.3086
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	2121800
-		#        log K source:	MTQ3.11
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	
+          log_k 7.3086
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        2121800
+                    #        log K source:        MTQ3.11
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:        
 CrO4-2 + SO4-2 + 2 H+ = CrO3SO4-2 + H2O
-	log_k 8.9937
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	2127320
-		#        log K source:	MTQ3.11
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	
+          log_k 8.9937
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        2127320
+                    #        log K source:        MTQ3.11
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:        
 CrO4-2 + 4 H+ + PO4-3 = CrO3H2PO4- + H2O
-	log_k 29.3634
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	2125800
-		#        log K source:	MTQ3.11
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	
+          log_k 29.3634
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        2125800
+                    #        log K source:        MTQ3.11
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:        
 CrO4-2 + 3 H+ + PO4-3 = CrO3HPO4-2 + H2O
-	log_k 26.6806
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	2125801
-		#        log K source:	MTQ3.11
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	
+          log_k 26.6806
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        2125801
+                    #        log K source:        MTQ3.11
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:        
 CrO4-2 + Na+ = NaCrO4-
-	log_k 0.6963
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	5002120
-		#        log K source:	MTQ3.11
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	
+          log_k 0.6963
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        5002120
+                    #        log K source:        MTQ3.11
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:        
 K+ + CrO4-2 = KCrO4-
-	log_k 0.57
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	4102120
-		#        log K source:	NIST46.4
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	 0.00 18.0
+          log_k 0.57
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        4102120
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:         0.00 18.0
 MoO4-2 + H+ = HMoO4-
-	log_k 4.2988
-	delta_h 20 kJ
-	-gamma 0 0
-		#                  Id:	3304801
-		#        log K source:	NIST46.4
-		#      Delta H source:	NIST46.4
-		#T and ionic strength:	 0.00 20.0
+          log_k 4.2988
+          delta_h 20 kJ
+          -gamma 0 0
+                    #                  Id:        3304801
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        NIST46.4
+                    #T and ionic strength:         0.00 20.0
 MoO4-2 + 2 H+ = H2MoO4
-	log_k 8.1636
-	delta_h -26 kJ
-	-gamma 0 0
-		#                  Id:	3304802
-		#        log K source:	NIST46.4
-		#      Delta H source:	NIST46.4
-		#T and ionic strength:	 0.00 20.0
+          log_k 8.1636
+          delta_h -26 kJ
+          -gamma 0 0
+                    #                  Id:        3304802
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        NIST46.4
+                    #T and ionic strength:         0.00 20.0
 7 MoO4-2 + 8 H+ = Mo7O24-6 + 4 H2O
-	log_k 52.99
-	delta_h -228 kJ
-	-gamma 0 0
-		#                  Id:	3304803
-		#        log K source:	NIST46.4
-		#      Delta H source:	NIST46.4
-		#T and ionic strength:	 0.10 25.0
+          log_k 52.99
+          delta_h -228 kJ
+          -gamma 0 0
+                    #                  Id:        3304803
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        NIST46.4
+                    #T and ionic strength:         0.10 25.0
 7 MoO4-2 + 9 H+ = HMo7O24-5 + 4 H2O
-	log_k 59.3768
-	delta_h -218 kJ
-	-gamma 0 0
-		#                  Id:	3304804
-		#        log K source:	NIST46.4
-		#      Delta H source:	NIST46.4
-		#T and ionic strength:	 0.10 25.0
+          log_k 59.3768
+          delta_h -218 kJ
+          -gamma 0 0
+                    #                  Id:        3304804
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        NIST46.4
+                    #T and ionic strength:         0.10 25.0
 7 MoO4-2 + 10 H+ = H2Mo7O24-4 + 4 H2O
-	log_k 64.159
-	delta_h -215 kJ
-	-gamma 0 0
-		#                  Id:	3304805
-		#        log K source:	NIST46.4
-		#      Delta H source:	NIST46.4
-		#T and ionic strength:	 0.10 25.0
+          log_k 64.159
+          delta_h -215 kJ
+          -gamma 0 0
+                    #                  Id:        3304805
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        NIST46.4
+                    #T and ionic strength:         0.10 25.0
 7 MoO4-2 + 11 H+ = H3Mo7O24-3 + 4 H2O
-	log_k 67.405
-	delta_h -217 kJ
-	-gamma 0 0
-		#                  Id:	3304806
-		#        log K source:	NIST46.4
-		#      Delta H source:	NIST46.4
-		#T and ionic strength:	 1.00 25.0
+          log_k 67.405
+          delta_h -217 kJ
+          -gamma 0 0
+                    #                  Id:        3304806
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        NIST46.4
+                    #T and ionic strength:         1.00 25.0
 6 MoO4-2 + Al+3 + 6 H+ = AlMo6O21-3 + 3 H2O
-	log_k 54.9925
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	304801
-		#        log K source:	NIST46.4
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	 0.50 25.0
+          log_k 54.9925
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        304801
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:         0.50 25.0
 MoO4-2 + 2 Ag+ = Ag2MoO4
-	log_k -0.4219
-	delta_h -1.18 kJ
-	-gamma 0 0
-		#                  Id:	204801
-		#        log K source:	Bard85
-		#      Delta H source:	Bard85
-		#T and ionic strength:	
+          log_k -0.4219
+          delta_h -1.18 kJ
+          -gamma 0 0
+                    #                  Id:        204801
+                    #        log K source:        Bard85
+                    #      Delta H source:        Bard85
+                    #T and ionic strength:        
 VO2+ + 2 H2O = VO4-3 + 4 H+
-	log_k -30.2
-	delta_h -25 kJ
-	-gamma 0 0
-		#                  Id:	9033303
-		#        log K source:	NIST46.4
-		#      Delta H source:	NIST46.4
-		#T and ionic strength:	 0.00 25.0
+          log_k -30.2
+          delta_h -25 kJ
+          -gamma 0 0
+                    #                  Id:        9033303
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        NIST46.4
+                    #T and ionic strength:         0.00 25.0
 VO2+ + 2 H2O = HVO4-2 + 3 H+
-	log_k -15.9
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	9033302
-		#        log K source:	NIST46.3
-		#      Delta H source:	NIST46.3
-		#T and ionic strength:	 0.00 25.0
+          log_k -15.9
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        9033302
+                    #        log K source:        NIST46.3
+                    #      Delta H source:        NIST46.3
+                    #T and ionic strength:         0.00 25.0
 VO2+ + 2 H2O = H2VO4- + 2 H+
-	log_k -7.3
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	9033301
-		#        log K source:	NIST46.3
-		#      Delta H source:	NIST46.3
-		#T and ionic strength:	 0.00 25.0
+          log_k -7.3
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        9033301
+                    #        log K source:        NIST46.3
+                    #      Delta H source:        NIST46.3
+                    #T and ionic strength:         0.00 25.0
 VO2+ + 2 H2O = H3VO4 + H+
-	log_k -3.3
-	delta_h 44.4759 kJ
-	-gamma 0 0
-		#                  Id:	9033300
-		#        log K source:	MTQ3.11
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	
+          log_k -3.3
+          delta_h 44.4759 kJ
+          -gamma 0 0
+                    #                  Id:        9033300
+                    #        log K source:        MTQ3.11
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:        
 2 VO2+ + 3 H2O = V2O7-4 + 6 H+
-	log_k -31.24
-	delta_h -28 kJ
-	-gamma 0 0
-		#                  Id:	9030020
-		#        log K source:	NIST46.3
-		#      Delta H source:	NIST46.3
-		#T and ionic strength:	 0.00 25.0
+          log_k -31.24
+          delta_h -28 kJ
+          -gamma 0 0
+                    #                  Id:        9030020
+                    #        log K source:        NIST46.3
+                    #      Delta H source:        NIST46.3
+                    #T and ionic strength:         0.00 25.0
 2 VO2+ + 3 H2O = HV2O7-3 + 5 H+
-	log_k -20.67
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	9030021
-		#        log K source:	NIST46.3
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	 0.00 25.0
+          log_k -20.67
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        9030021
+                    #        log K source:        NIST46.3
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:         0.00 25.0
 2 VO2+ + 3 H2O = H3V2O7- + 3 H+
-	log_k -3.79
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	9030022
-		#        log K source:	MTQ3.11
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	
+          log_k -3.79
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        9030022
+                    #        log K source:        MTQ3.11
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:        
 3 VO2+ + 3 H2O = V3O9-3 + 6 H+
-	log_k -15.88
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	9030023
-		#        log K source:	MTQ3.11
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	
+          log_k -15.88
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        9030023
+                    #        log K source:        MTQ3.11
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:        
 4 VO2+ + 4 H2O = V4O12-4 + 8 H+
-	log_k -20.56
-	delta_h -87 kJ
-	-gamma 0 0
-		#                  Id:	9030024
-		#        log K source:	NIST46.3
-		#      Delta H source:	NIST46.3
-		#T and ionic strength:	 0.00 25.0
+          log_k -20.56
+          delta_h -87 kJ
+          -gamma 0 0
+                    #                  Id:        9030024
+                    #        log K source:        NIST46.3
+                    #      Delta H source:        NIST46.3
+                    #T and ionic strength:         0.00 25.0
 10 VO2+ + 8 H2O = V10O28-6 + 16 H+
-	log_k -24.0943
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	9030025
-		#        log K source:	NIST46.4
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	 0.10 20.0
+          log_k -24.0943
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        9030025
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:         0.10 20.0
 10 VO2+ + 8 H2O = HV10O28-5 + 15 H+
-	log_k -15.9076
-	delta_h 90.0397 kJ
-	-gamma 0 0
-		#                  Id:	9030026
-		#        log K source:	NIST46.4
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	 0.10 20.0
+          log_k -15.9076
+          delta_h 90.0397 kJ
+          -gamma 0 0
+                    #                  Id:        9030026
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:         0.10 20.0
 10 VO2+ + 8 H2O = H2V10O28-4 + 14 H+
-	log_k -10.7
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	9030027
-		#        log K source:	NIST46.3
-		#      Delta H source:	MTQ3.11
-		#T and ionic strength:	 0.00 25.0
+          log_k -10.7
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        9030027
+                    #        log K source:        NIST46.3
+                    #      Delta H source:        MTQ3.11
+                    #T and ionic strength:         0.00 25.0
 Benzoate- + H+ = H(Benzoate)
-	log_k 4.202
-	delta_h -0.4602 kJ
-	-gamma 0 0
-		#                  Id:	3309171
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 4.202
+          delta_h -0.4602 kJ
+          -gamma 0 0
+                    #                  Id:        3309171
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Benzoate- + Pb+2 = Pb(Benzoate)+
-	log_k 2.4
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	6009171
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 2.4
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        6009171
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Benzoate- + Al+3 = Al(Benzoate)+2
-	log_k 2.05
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	309171
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 2.05
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        309171
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Benzoate- + Al+3 + H2O = AlOH(Benzoate)+ + H+
-	log_k -0.56
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	309172
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k -0.56
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        309172
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Benzoate- + Zn+2 = Zn(Benzoate)+
-	log_k 1.7
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	9509171
-		#        log K source:	SCD2.62
-		#      Delta H source:	SCD2.62
-		#T and ionic strength:	
+          log_k 1.7
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        9509171
+                    #        log K source:        SCD2.62
+                    #      Delta H source:        SCD2.62
+                    #T and ionic strength:        
 Benzoate- + Cd+2 = Cd(Benzoate)+
-	log_k 1.8
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	1609171
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 1.8
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        1609171
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 2 Benzoate- + Cd+2 = Cd(Benzoate)2
-	log_k 1.82
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	1609172
-		#        log K source:	SCD2.62
-		#      Delta H source:	SCD2.62
-		#T and ionic strength:	
+          log_k 1.82
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        1609172
+                    #        log K source:        SCD2.62
+                    #      Delta H source:        SCD2.62
+                    #T and ionic strength:        
 Benzoate- + Cu+2 = Cu(Benzoate)+
-	log_k 2.19
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	2319171
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 2.19
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        2319171
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Benzoate- + Ag+ = Ag(Benzoate)
-	log_k 0.91
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	209171
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 0.91
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        209171
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Benzoate- + Ni+2 = Ni(Benzoate)+
-	log_k 1.86
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	5409171
-		#        log K source:	SCD2.62
-		#      Delta H source:	SCD2.62
-		#T and ionic strength:	
+          log_k 1.86
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        5409171
+                    #        log K source:        SCD2.62
+                    #      Delta H source:        SCD2.62
+                    #T and ionic strength:        
 Co+2 + Benzoate- = Co(Benzoate)+
-	log_k 1.0537
-	delta_h 12 kJ
-	-gamma 0 0
-		#                  Id:	2009171
-		#        log K source:	NIST46.4
-		#      Delta H source:	NIST46.4
-		#T and ionic strength:	 0.50 30.0
+          log_k 1.0537
+          delta_h 12 kJ
+          -gamma 0 0
+                    #                  Id:        2009171
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        NIST46.4
+                    #T and ionic strength:         0.50 30.0
 Benzoate- + Mn+2 = Mn(Benzoate)+
-	log_k 2.06
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	4709171
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 2.06
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        4709171
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Benzoate- + Mg+2 = Mg(Benzoate)+
-	log_k 1.26
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	4609171
-		#        log K source:	SCD2.62
-		#      Delta H source:	SCD2.62
-		#T and ionic strength:	
+          log_k 1.26
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        4609171
+                    #        log K source:        SCD2.62
+                    #      Delta H source:        SCD2.62
+                    #T and ionic strength:        
 Benzoate- + Ca+2 = Ca(Benzoate)+
-	log_k 1.55
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	1509171
-		#        log K source:	SCD2.62
-		#      Delta H source:	SCD2.62
-		#T and ionic strength:	
+          log_k 1.55
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        1509171
+                    #        log K source:        SCD2.62
+                    #      Delta H source:        SCD2.62
+                    #T and ionic strength:        
 Phenylacetate- + H+ = H(Phenylacetate)
-	log_k 4.31
-	delta_h 2.1757 kJ
-	-gamma 0 0
-		#                  Id:	3309181
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 4.31
+          delta_h 2.1757 kJ
+          -gamma 0 0
+                    #                  Id:        3309181
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Phenylacetate- + Zn+2 = Zn(Phenylacetate)+
-	log_k 1.57
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	9509181
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 1.57
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        9509181
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Phenylacetate- + Cu+2 = Cu(Phenylacetate)+
-	log_k 1.97
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	2319181
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 1.97
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        2319181
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Co+2 + Phenylacetate- = Co(Phenylacetate)+
-	log_k 0.591
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	2009181
-		#        log K source:	NIST46.4
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	 2.00 25.0
+          log_k 0.591
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        2009181
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:         2.00 25.0
 Co+2 + 2 Phenylacetate- = Co(Phenylacetate)2
-	log_k 0.4765
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	2009182
-		#        log K source:	NIST46.4
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	 2.00 25.0
+          log_k 0.4765
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        2009182
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:         2.00 25.0
 Isophthalate-2 + H+ = H(Isophthalate)-
-	log_k 4.5
-	delta_h 1.6736 kJ
-	-gamma 0 0
-		#                  Id:	3309201
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 4.5
+          delta_h 1.6736 kJ
+          -gamma 0 0
+                    #                  Id:        3309201
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Isophthalate-2 + 2 H+ = H2(Isophthalate)
-	log_k 8
-	delta_h 1.6736 kJ
-	-gamma 0 0
-		#                  Id:	3309202
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 8
+          delta_h 1.6736 kJ
+          -gamma 0 0
+                    #                  Id:        3309202
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Isophthalate-2 + Pb+2 = Pb(Isophthalate)
-	log_k 2.99
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	6009201
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 2.99
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        6009201
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 2 Isophthalate-2 + Pb+2 = Pb(Isophthalate)2-2
-	log_k 4.18
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	6009202
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 4.18
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        6009202
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Isophthalate-2 + Pb+2 + H+ = PbH(Isophthalate)+
-	log_k 6.69
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	6009203
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 6.69
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        6009203
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Isophthalate-2 + Cd+2 = Cd(Isophthalate)
-	log_k 2.15
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	1609201
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 2.15
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        1609201
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 2 Isophthalate-2 + Cd+2 = Cd(Isophthalate)2-2
-	log_k 2.99
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	1609202
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 2.99
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        1609202
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Isophthalate-2 + Cd+2 + H+ = CdH(Isophthalate)+
-	log_k 5.73
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	1609203
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 5.73
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        1609203
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Isophthalate-2 + Ca+2 = Ca(Isophthalate)
-	log_k 2
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	1509200
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 2
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        1509200
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Isophthalate-2 + Ba+2 = Ba(Isophthalate)
-	log_k 1.55
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	1009201
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 1.55
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        1009201
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 H+ + Diethylamine = H(Diethylamine)+
-	log_k 10.933
-	delta_h -53.1368 kJ
-	-gamma 0 0
-		#                  Id:	3309551
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 10.933
+          delta_h -53.1368 kJ
+          -gamma 0 0
+                    #                  Id:        3309551
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Zn+2 + Diethylamine = Zn(Diethylamine)+2
-	log_k 2.74
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	9509551
-		#        log K source:	SCD2.62
-		#      Delta H source:	SCD2.62
-		#T and ionic strength:	
+          log_k 2.74
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        9509551
+                    #        log K source:        SCD2.62
+                    #      Delta H source:        SCD2.62
+                    #T and ionic strength:        
 Zn+2 + 2 Diethylamine = Zn(Diethylamine)2+2
-	log_k 5.27
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	9509552
-		#        log K source:	SCD2.62
-		#      Delta H source:	SCD2.62
-		#T and ionic strength:	
+          log_k 5.27
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        9509552
+                    #        log K source:        SCD2.62
+                    #      Delta H source:        SCD2.62
+                    #T and ionic strength:        
 Zn+2 + 3 Diethylamine = Zn(Diethylamine)3+2
-	log_k 7.71
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	9509553
-		#        log K source:	SCD2.62
-		#      Delta H source:	SCD2.62
-		#T and ionic strength:	
+          log_k 7.71
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        9509553
+                    #        log K source:        SCD2.62
+                    #      Delta H source:        SCD2.62
+                    #T and ionic strength:        
 Zn+2 + 4 Diethylamine = Zn(Diethylamine)4+2
-	log_k 9.84
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	9509554
-		#        log K source:	SCD2.62
-		#      Delta H source:	SCD2.62
-		#T and ionic strength:	
+          log_k 9.84
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        9509554
+                    #        log K source:        SCD2.62
+                    #      Delta H source:        SCD2.62
+                    #T and ionic strength:        
 Cd+2 + Diethylamine = Cd(Diethylamine)+2
-	log_k 2.73
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	1609551
-		#        log K source:	SCD2.62
-		#      Delta H source:	SCD2.62
-		#T and ionic strength:	
+          log_k 2.73
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        1609551
+                    #        log K source:        SCD2.62
+                    #      Delta H source:        SCD2.62
+                    #T and ionic strength:        
 Cd+2 + 2 Diethylamine = Cd(Diethylamine)2+2
-	log_k 4.86
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	1609552
-		#        log K source:	SCD2.62
-		#      Delta H source:	SCD2.62
-		#T and ionic strength:	
+          log_k 4.86
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        1609552
+                    #        log K source:        SCD2.62
+                    #      Delta H source:        SCD2.62
+                    #T and ionic strength:        
 Cd+2 + 3 Diethylamine = Cd(Diethylamine)3+2
-	log_k 6.37
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	1609553
-		#        log K source:	SCD2.62
-		#      Delta H source:	SCD2.62
-		#T and ionic strength:	
+          log_k 6.37
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        1609553
+                    #        log K source:        SCD2.62
+                    #      Delta H source:        SCD2.62
+                    #T and ionic strength:        
 Cd+2 + 4 Diethylamine = Cd(Diethylamine)4+2
-	log_k 7.32
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	1609554
-		#        log K source:	SCD2.62
-		#      Delta H source:	SCD2.62
-		#T and ionic strength:	
+          log_k 7.32
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        1609554
+                    #        log K source:        SCD2.62
+                    #      Delta H source:        SCD2.62
+                    #T and ionic strength:        
 Ag+ + Diethylamine = Ag(Diethylamine)+
-	log_k 2.98
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	209551
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 2.98
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        209551
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Ag+ + 2 Diethylamine = Ag(Diethylamine)2+
-	log_k 6.38
-	delta_h -44.7688 kJ
-	-gamma 0 0
-		#                  Id:	209552
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 6.38
+          delta_h -44.7688 kJ
+          -gamma 0 0
+                    #                  Id:        209552
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Ni+2 + Diethylamine = Ni(Diethylamine)+2
-	log_k 2.78
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	5409551
-		#        log K source:	SCD2.62
-		#      Delta H source:	SCD2.62
-		#T and ionic strength:	
+          log_k 2.78
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        5409551
+                    #        log K source:        SCD2.62
+                    #      Delta H source:        SCD2.62
+                    #T and ionic strength:        
 Ni+2 + 2 Diethylamine = Ni(Diethylamine)2+2
-	log_k 4.97
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	5409552
-		#        log K source:	SCD2.62
-		#      Delta H source:	SCD2.62
-		#T and ionic strength:	
+          log_k 4.97
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        5409552
+                    #        log K source:        SCD2.62
+                    #      Delta H source:        SCD2.62
+                    #T and ionic strength:        
 Ni+2 + 3 Diethylamine = Ni(Diethylamine)3+2
-	log_k 6.72
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	5409553
-		#        log K source:	SCD2.62
-		#      Delta H source:	SCD2.62
-		#T and ionic strength:	
+          log_k 6.72
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        5409553
+                    #        log K source:        SCD2.62
+                    #      Delta H source:        SCD2.62
+                    #T and ionic strength:        
 Ni+2 + 4 Diethylamine = Ni(Diethylamine)4+2
-	log_k 7.93
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	5409554
-		#        log K source:	SCD2.62
-		#      Delta H source:	SCD2.62
-		#T and ionic strength:	
+          log_k 7.93
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        5409554
+                    #        log K source:        SCD2.62
+                    #      Delta H source:        SCD2.62
+                    #T and ionic strength:        
 Ni+2 + 5 Diethylamine = Ni(Diethylamine)5+2
-	log_k 8.87
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	5409555
-		#        log K source:	SCD2.62
-		#      Delta H source:	SCD2.62
-		#T and ionic strength:	
+          log_k 8.87
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        5409555
+                    #        log K source:        SCD2.62
+                    #      Delta H source:        SCD2.62
+                    #T and ionic strength:        
 H+ + Butylamine = H(Butylamine)+
-	log_k 10.64
-	delta_h -58.2831 kJ
-	-gamma 0 0
-		#                  Id:	3309561
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 10.64
+          delta_h -58.2831 kJ
+          -gamma 0 0
+                    #                  Id:        3309561
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Hg(OH)2 + Butylamine + 2 H+ = Hg(Butylamine)+2 + 2 H2O
-	log_k 14.84
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	3619561
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 14.84
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        3619561
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Hg(OH)2 + 2 Butylamine + 2 H+ = Hg(Butylamine)2+2 + 2 H2O
-	log_k 24.24
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	3619562
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 24.24
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        3619562
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Hg(OH)2 + 3 Butylamine + 2 H+ = Hg(Butylamine)3+2 + 2 H2O
-	log_k 25.1
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	3619563
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 25.1
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        3619563
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Hg(OH)2 + 4 Butylamine + 2 H+ = Hg(Butylamine)4+2 + 2 H2O
-	log_k 26.1
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	3619564
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 26.1
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        3619564
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Ag+ + Butylamine = Ag(Butylamine)+
-	log_k 3.42
-	delta_h -16.736 kJ
-	-gamma 0 0
-		#                  Id:	209561
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 3.42
+          delta_h -16.736 kJ
+          -gamma 0 0
+                    #                  Id:        209561
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Ag+ + 2 Butylamine = Ag(Butylamine)2+
-	log_k 7.47
-	delta_h -52.7184 kJ
-	-gamma 0 0
-		#                  Id:	209562
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 7.47
+          delta_h -52.7184 kJ
+          -gamma 0 0
+                    #                  Id:        209562
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 H+ + Methylamine = H(Methylamine)+
-	log_k 10.64
-	delta_h -55.2288 kJ
-	-gamma 0 0
-		#                  Id:	3309581
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 10.64
+          delta_h -55.2288 kJ
+          -gamma 0 0
+                    #                  Id:        3309581
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Cd+2 + Methylamine = Cd(Methylamine)+2
-	log_k 2.75
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	1609581
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 2.75
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        1609581
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Cd+2 + 2 Methylamine = Cd(Methylamine)2+2
-	log_k 4.81
-	delta_h -29.288 kJ
-	-gamma 0 0
-		#                  Id:	1609582
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 4.81
+          delta_h -29.288 kJ
+          -gamma 0 0
+                    #                  Id:        1609582
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Cd+2 + 3 Methylamine = Cd(Methylamine)3+2
-	log_k 5.94
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	1609583
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 5.94
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        1609583
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Cd+2 + 4 Methylamine = Cd(Methylamine)4+2
-	log_k 6.55
-	delta_h -58.576 kJ
-	-gamma 0 0
-		#                  Id:	1609584
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 6.55
+          delta_h -58.576 kJ
+          -gamma 0 0
+                    #                  Id:        1609584
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Hg(OH)2 + Methylamine + 2 H+ = Hg(Methylamine)+2 + 2 H2O
-	log_k 14.76
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	3619581
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 14.76
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        3619581
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Hg(OH)2 + 2 Methylamine + 2 H+ = Hg(Methylamine)2+2 + 2 H2O
-	log_k 23.96
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	3619582
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 23.96
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        3619582
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Hg(OH)2 + 3 Methylamine + 2 H+ = Hg(Methylamine)3+2 + 2 H2O
-	log_k 24.3
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	3619583
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 24.3
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        3619583
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Hg(OH)2 + 4 Methylamine + 2 H+ = Hg(Methylamine)4+2 + 2 H2O
-	log_k 24.6
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	3619584
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 24.6
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        3619584
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Cu+2 + Methylamine = Cu(Methylamine)+2
-	log_k 4.11
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	2319581
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 4.11
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        2319581
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Cu+2 + 2 Methylamine = Cu(Methylamine)2+2
-	log_k 7.51
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	2319582
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 7.51
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        2319582
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Cu+2 + 3 Methylamine = Cu(Methylamine)3+2
-	log_k 10.21
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	2319583
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 10.21
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        2319583
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Cu+2 + 4 Methylamine = Cu(Methylamine)4+2
-	log_k 12.08
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	2319584
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 12.08
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        2319584
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Ag+ + Methylamine = Ag(Methylamine)+
-	log_k 3.07
-	delta_h -12.552 kJ
-	-gamma 0 0
-		#                  Id:	209581
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 3.07
+          delta_h -12.552 kJ
+          -gamma 0 0
+                    #                  Id:        209581
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Ag+ + 2 Methylamine = Ag(Methylamine)2+
-	log_k 6.89
-	delta_h -48.9528 kJ
-	-gamma 0 0
-		#                  Id:	209582
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 6.89
+          delta_h -48.9528 kJ
+          -gamma 0 0
+                    #                  Id:        209582
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Ni+2 + Methylamine = Ni(Methylamine)+2
-	log_k 2.23
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	5409581
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 2.23
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        5409581
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 H+ + Dimethylamine = H(Dimethylamine)+
-	log_k 10.774
-	delta_h -50.208 kJ
-	-gamma 0 0
-		#                  Id:	3309591
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 10.774
+          delta_h -50.208 kJ
+          -gamma 0 0
+                    #                  Id:        3309591
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Ag+ + 2 Dimethylamine = Ag(Dimethylamine)2+
-	log_k 5.37
-	delta_h -40.5848 kJ
-	-gamma 0 0
-		#                  Id:	209591
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 5.37
+          delta_h -40.5848 kJ
+          -gamma 0 0
+                    #                  Id:        209591
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Ni+2 + Dimethylamine = Ni(Dimethylamine)+2
-	log_k 1.47
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	5409591
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 1.47
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        5409591
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 H+ + Hexylamine = H(Hexylamine)+
-	log_k 10.63
-	delta_h -58.576 kJ
-	-gamma 0 0
-		#                  Id:	3309611
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 10.63
+          delta_h -58.576 kJ
+          -gamma 0 0
+                    #                  Id:        3309611
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Ag+ + Hexylamine = Ag(Hexylamine)+
-	log_k 3.54
-	delta_h -25.104 kJ
-	-gamma 0 0
-		#                  Id:	209611
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 3.54
+          delta_h -25.104 kJ
+          -gamma 0 0
+                    #                  Id:        209611
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Ag+ + 2 Hexylamine = Ag(Hexylamine)2+
-	log_k 7.55
-	delta_h -53.1368 kJ
-	-gamma 0 0
-		#                  Id:	209612
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 7.55
+          delta_h -53.1368 kJ
+          -gamma 0 0
+                    #                  Id:        209612
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 H+ + Ethylenediamine = H(Ethylenediamine)+
-	log_k 9.928
-	delta_h -49.7896 kJ
-	-gamma 0 0
-		#                  Id:	3309631
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 9.928
+          delta_h -49.7896 kJ
+          -gamma 0 0
+                    #                  Id:        3309631
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 2 H+ + Ethylenediamine = H2(Ethylenediamine)+2
-	log_k 16.776
-	delta_h -95.3952 kJ
-	-gamma 0 0
-		#                  Id:	3309632
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 16.776
+          delta_h -95.3952 kJ
+          -gamma 0 0
+                    #                  Id:        3309632
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Pb+2 + Ethylenediamine = Pb(Ethylenediamine)+2
-	log_k 5.04
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	6009631
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 5.04
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        6009631
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Pb+2 + 2 Ethylenediamine = Pb(Ethylenediamine)2+2
-	log_k 8.5
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	6009632
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 8.5
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        6009632
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Zn+2 + Ethylenediamine = Zn(Ethylenediamine)+2
-	log_k 5.66
-	delta_h -29.288 kJ
-	-gamma 0 0
-		#                  Id:	9509631
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 5.66
+          delta_h -29.288 kJ
+          -gamma 0 0
+                    #                  Id:        9509631
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Zn+2 + 2 Ethylenediamine = Zn(Ethylenediamine)2+2
-	log_k 10.6
-	delta_h -48.116 kJ
-	-gamma 0 0
-		#                  Id:	9509632
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 10.6
+          delta_h -48.116 kJ
+          -gamma 0 0
+                    #                  Id:        9509632
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Zn+2 + 3 Ethylenediamine = Zn(Ethylenediamine)3+2
-	log_k 13.9
-	delta_h -71.5464 kJ
-	-gamma 0 0
-		#                  Id:	9509633
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 13.9
+          delta_h -71.5464 kJ
+          -gamma 0 0
+                    #                  Id:        9509633
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Cd+2 + Ethylenediamine = Cd(Ethylenediamine)+2
-	log_k 5.41
-	delta_h -28.4512 kJ
-	-gamma 0 0
-		#                  Id:	1609631
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 5.41
+          delta_h -28.4512 kJ
+          -gamma 0 0
+                    #                  Id:        1609631
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Cd+2 + 2 Ethylenediamine = Cd(Ethylenediamine)2+2
-	log_k 9.9
-	delta_h -55.6472 kJ
-	-gamma 0 0
-		#                  Id:	1609632
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 9.9
+          delta_h -55.6472 kJ
+          -gamma 0 0
+                    #                  Id:        1609632
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Cd+2 + 3 Ethylenediamine = Cd(Ethylenediamine)3+2
-	log_k 11.6
-	delta_h -82.4248 kJ
-	-gamma 0 0
-		#                  Id:	1609633
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 11.6
+          delta_h -82.4248 kJ
+          -gamma 0 0
+                    #                  Id:        1609633
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Hg(OH)2 + Ethylenediamine + 2 H+ = Hg(Ethylenediamine)+2 + 2 H2O
-	log_k 20.4
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	3619631
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 20.4
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        3619631
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Hg(OH)2 + 2 Ethylenediamine + 2 H+ = Hg(Ethylenediamine)2+2 + 2 H2O
-	log_k 29.3
-	delta_h -173.218 kJ
-	-gamma 0 0
-		#                  Id:	3619632
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 29.3
+          delta_h -173.218 kJ
+          -gamma 0 0
+                    #                  Id:        3619632
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Hg(OH)2 + 2 Ethylenediamine + 3 H+ = HgH(Ethylenediamine)2+3 + 2 H2O
-	log_k 34.7
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	3619633
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 34.7
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        3619633
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Cu+ + 2 Ethylenediamine = Cu(Ethylenediamine)2+
-	log_k 11.2
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	2309631
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 11.2
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        2309631
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Cu+2 + Ethylenediamine = Cu(Ethylenediamine)+2
-	log_k 10.5
-	delta_h -52.7184 kJ
-	-gamma 0 0
-		#                  Id:	2319631
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 10.5
+          delta_h -52.7184 kJ
+          -gamma 0 0
+                    #                  Id:        2319631
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Cu+2 + 2 Ethylenediamine = Cu(Ethylenediamine)2+2
-	log_k 19.6
-	delta_h -105.437 kJ
-	-gamma 0 0
-		#                  Id:	2319632
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 19.6
+          delta_h -105.437 kJ
+          -gamma 0 0
+                    #                  Id:        2319632
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Ag+ + Ethylenediamine = Ag(Ethylenediamine)+
-	log_k 4.6
-	delta_h -48.9528 kJ
-	-gamma 0 0
-		#                  Id:	209631
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 4.6
+          delta_h -48.9528 kJ
+          -gamma 0 0
+                    #                  Id:        209631
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Ag+ + 2 Ethylenediamine = Ag(Ethylenediamine)2+
-	log_k 7.5
-	delta_h -52.3 kJ
-	-gamma 0 0
-		#                  Id:	209632
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 7.5
+          delta_h -52.3 kJ
+          -gamma 0 0
+                    #                  Id:        209632
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Ag+ + Ethylenediamine + H+ = AgH(Ethylenediamine)+2
-	log_k 11.99
-	delta_h -75.312 kJ
-	-gamma 0 0
-		#                  Id:	209633
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 11.99
+          delta_h -75.312 kJ
+          -gamma 0 0
+                    #                  Id:        209633
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 2 Ag+ + Ethylenediamine = Ag2(Ethylenediamine)+2
-	log_k 6.5
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	209634
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 6.5
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        209634
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 2 Ag+ + 2 Ethylenediamine = Ag2(Ethylenediamine)2+2
-	log_k 12.7
-	delta_h -97.0688 kJ
-	-gamma 0 0
-		#                  Id:	209635
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 12.7
+          delta_h -97.0688 kJ
+          -gamma 0 0
+                    #                  Id:        209635
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Ag+ + 2 Ethylenediamine + 2 H+ = Ag(HEthylenediamine)2+3
-	log_k 24
-	delta_h -150.206 kJ
-	-gamma 0 0
-		#                  Id:	209636
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 24
+          delta_h -150.206 kJ
+          -gamma 0 0
+                    #                  Id:        209636
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Ag+ + 2 Ethylenediamine + H+ = AgH(Ethylenediamine)2+2
-	log_k 8.4
-	delta_h -47.6976 kJ
-	-gamma 0 0
-		#                  Id:	209637
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 8.4
+          delta_h -47.6976 kJ
+          -gamma 0 0
+                    #                  Id:        209637
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Ni+2 + Ethylenediamine = Ni(Ethylenediamine)+2
-	log_k 7.32
-	delta_h -37.656 kJ
-	-gamma 0 0
-		#                  Id:	5409631
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 7.32
+          delta_h -37.656 kJ
+          -gamma 0 0
+                    #                  Id:        5409631
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Ni+2 + 2 Ethylenediamine = Ni(Ethylenediamine)2+2
-	log_k 13.5
-	delta_h -76.5672 kJ
-	-gamma 0 0
-		#                  Id:	5409632
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 13.5
+          delta_h -76.5672 kJ
+          -gamma 0 0
+                    #                  Id:        5409632
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Ni+2 + 3 Ethylenediamine = Ni(Ethylenediamine)3+2
-	log_k 17.6
-	delta_h -117.152 kJ
-	-gamma 0 0
-		#                  Id:	5409633
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 17.6
+          delta_h -117.152 kJ
+          -gamma 0 0
+                    #                  Id:        5409633
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Co+2 + Ethylenediamine = Co(Ethylenediamine)+2
-	log_k 5.5
-	delta_h -28 kJ
-	-gamma 0 0
-		#                  Id:	2009631
-		#        log K source:	NIST46.4
-		#      Delta H source:	NIST46.4
-		#T and ionic strength:	 0.10 25.0
+          log_k 5.5
+          delta_h -28 kJ
+          -gamma 0 0
+                    #                  Id:        2009631
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        NIST46.4
+                    #T and ionic strength:         0.10 25.0
 Co+2 + 2 Ethylenediamine = Co(Ethylenediamine)2+2
-	log_k 10.1
-	delta_h -58.5 kJ
-	-gamma 0 0
-		#                  Id:	2009632
-		#        log K source:	NIST46.4
-		#      Delta H source:	NIST46.4
-		#T and ionic strength:	 0.10 25.0
+          log_k 10.1
+          delta_h -58.5 kJ
+          -gamma 0 0
+                    #                  Id:        2009632
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        NIST46.4
+                    #T and ionic strength:         0.10 25.0
 Co+2 + 3 Ethylenediamine = Co(Ethylenediamine)3+2
-	log_k 13.2
-	delta_h -92.8 kJ
-	-gamma 0 0
-		#                  Id:	2009633
-		#        log K source:	NIST46.4
-		#      Delta H source:	NIST46.4
-		#T and ionic strength:	 0.10 25.0
+          log_k 13.2
+          delta_h -92.8 kJ
+          -gamma 0 0
+                    #                  Id:        2009633
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        NIST46.4
+                    #T and ionic strength:         0.10 25.0
 Co+3 + 2 Ethylenediamine = Co(Ethylenediamine)2+3
-	log_k 34.7
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	2019631
-		#        log K source:	NIST46.4
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	 1.00 25.0
+          log_k 34.7
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        2019631
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:         1.00 25.0
 Co+3 + 3 Ethylenediamine = Co(Ethylenediamine)3+3
-	log_k 48.69
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	2019632
-		#        log K source:	NIST46.4
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	 1.50 30.0
+          log_k 48.69
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        2019632
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:         1.50 30.0
 Fe+2 + Ethylenediamine = Fe(Ethylenediamine)+2
-	log_k 4.26
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	2809631
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 4.26
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        2809631
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Fe+2 + 2 Ethylenediamine = Fe(Ethylenediamine)2+2
-	log_k 7.73
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	2809632
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 7.73
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        2809632
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Fe+2 + 3 Ethylenediamine = Fe(Ethylenediamine)3+2
-	log_k 10.17
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	2809633
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 10.17
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        2809633
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Mn+2 + Ethylenediamine = Mn(Ethylenediamine)+2
-	log_k 2.74
-	delta_h -11.7152 kJ
-	-gamma 0 0
-		#                  Id:	4709631
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 2.74
+          delta_h -11.7152 kJ
+          -gamma 0 0
+                    #                  Id:        4709631
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Mn+2 + 2 Ethylenediamine = Mn(Ethylenediamine)2+2
-	log_k 4.8
-	delta_h -25.104 kJ
-	-gamma 0 0
-		#                  Id:	4709632
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 4.8
+          delta_h -25.104 kJ
+          -gamma 0 0
+                    #                  Id:        4709632
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Cr(OH)2+ + 2 Ethylenediamine + 2 H+ = Cr(Ethylenediamine)2+3 + 2 H2O
-	log_k 22.57
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	2119631
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 22.57
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        2119631
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Cr(OH)2+ + 3 Ethylenediamine + 2 H+ = Cr(Ethylenediamine)3+3 + 2 H2O
-	log_k 29
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	2119632
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 29
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        2119632
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Mg+2 + Ethylenediamine = Mg(Ethylenediamine)+2
-	log_k 0.37
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	4609631
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 0.37
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        4609631
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Ca+2 + Ethylenediamine = Ca(Ethylenediamine)+2
-	log_k 0.11
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	1509631
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 0.11
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        1509631
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 H+ + Propylamine = H(Propylamine)+
-	log_k 10.566
-	delta_h -57.53 kJ
-	-gamma 0 0
-		#                  Id:	3309641
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 10.566
+          delta_h -57.53 kJ
+          -gamma 0 0
+                    #                  Id:        3309641
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Zn+2 + Propylamine = Zn(Propylamine)+2
-	log_k 2.42
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	9509641
-		#        log K source:	SCD2.62
-		#      Delta H source:	SCD2.62
-		#T and ionic strength:	
+          log_k 2.42
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        9509641
+                    #        log K source:        SCD2.62
+                    #      Delta H source:        SCD2.62
+                    #T and ionic strength:        
 Zn+2 + 2 Propylamine = Zn(Propylamine)2+2
-	log_k 4.85
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	9509642
-		#        log K source:	SCD2.62
-		#      Delta H source:	SCD2.62
-		#T and ionic strength:	
+          log_k 4.85
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        9509642
+                    #        log K source:        SCD2.62
+                    #      Delta H source:        SCD2.62
+                    #T and ionic strength:        
 Zn+2 + 3 Propylamine = Zn(Propylamine)3+2
-	log_k 7.38
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	9509643
-		#        log K source:	SCD2.62
-		#      Delta H source:	SCD2.62
-		#T and ionic strength:	
+          log_k 7.38
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        9509643
+                    #        log K source:        SCD2.62
+                    #      Delta H source:        SCD2.62
+                    #T and ionic strength:        
 Zn+2 + 4 Propylamine = Zn(Propylamine)4+2
-	log_k 9.49
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	9509644
-		#        log K source:	SCD2.62
-		#      Delta H source:	SCD2.62
-		#T and ionic strength:	
+          log_k 9.49
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        9509644
+                    #        log K source:        SCD2.62
+                    #      Delta H source:        SCD2.62
+                    #T and ionic strength:        
 Cd+2 + Propylamine = Cd(Propylamine)+2
-	log_k 2.62
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	1609641
-		#        log K source:	SCD2.62
-		#      Delta H source:	SCD2.62
-		#T and ionic strength:	
+          log_k 2.62
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        1609641
+                    #        log K source:        SCD2.62
+                    #      Delta H source:        SCD2.62
+                    #T and ionic strength:        
 Cd+2 + 2 Propylamine = Cd(Propylamine)2+2
-	log_k 4.64
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	1609642
-		#        log K source:	SCD2.62
-		#      Delta H source:	SCD2.62
-		#T and ionic strength:	
+          log_k 4.64
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        1609642
+                    #        log K source:        SCD2.62
+                    #      Delta H source:        SCD2.62
+                    #T and ionic strength:        
 Cd+2 + 3 Propylamine = Cd(Propylamine)3+2
-	log_k 6.03
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	1609643
-		#        log K source:	SCD2.62
-		#      Delta H source:	SCD2.62
-		#T and ionic strength:	
+          log_k 6.03
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        1609643
+                    #        log K source:        SCD2.62
+                    #      Delta H source:        SCD2.62
+                    #T and ionic strength:        
 Ag+ + Propylamine = Ag(Propylamine)+
-	log_k 3.45
-	delta_h -12.552 kJ
-	-gamma 0 0
-		#                  Id:	209641
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 3.45
+          delta_h -12.552 kJ
+          -gamma 0 0
+                    #                  Id:        209641
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Ag+ + 2 Propylamine = Ag(Propylamine)2+
-	log_k 7.44
-	delta_h -53.1368 kJ
-	-gamma 0 0
-		#                  Id:	209642
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 7.44
+          delta_h -53.1368 kJ
+          -gamma 0 0
+                    #                  Id:        209642
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Ni+2 + Propylamine = Ni(Propylamine)+2
-	log_k 2.81
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	5409641
-		#        log K source:	SCD2.62
-		#      Delta H source:	SCD2.62
-		#T and ionic strength:	
+          log_k 2.81
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        5409641
+                    #        log K source:        SCD2.62
+                    #      Delta H source:        SCD2.62
+                    #T and ionic strength:        
 Ni+2 + 2 Propylamine = Ni(Propylamine)2+2
-	log_k 5.02
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	5409642
-		#        log K source:	SCD2.62
-		#      Delta H source:	SCD2.62
-		#T and ionic strength:	
+          log_k 5.02
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        5409642
+                    #        log K source:        SCD2.62
+                    #      Delta H source:        SCD2.62
+                    #T and ionic strength:        
 Ni+2 + 3 Propylamine = Ni(Propylamine)3+2
-	log_k 6.79
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	5409643
-		#        log K source:	SCD2.62
-		#      Delta H source:	SCD2.62
-		#T and ionic strength:	
+          log_k 6.79
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        5409643
+                    #        log K source:        SCD2.62
+                    #      Delta H source:        SCD2.62
+                    #T and ionic strength:        
 Ni+2 + 4 Propylamine = Ni(Propylamine)4+2
-	log_k 8.31
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	5409644
-		#        log K source:	SCD2.62
-		#      Delta H source:	SCD2.62
-		#T and ionic strength:	
+          log_k 8.31
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        5409644
+                    #        log K source:        SCD2.62
+                    #      Delta H source:        SCD2.62
+                    #T and ionic strength:        
 H+ + Isopropylamine = H(Isopropylamine)+
-	log_k 10.67
-	delta_h -58.3668 kJ
-	-gamma 0 0
-		#                  Id:	3309651
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 10.67
+          delta_h -58.3668 kJ
+          -gamma 0 0
+                    #                  Id:        3309651
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Zn+2 + Isopropylamine = Zn(Isopropylamine)+2
-	log_k 2.37
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	9509651
-		#        log K source:	SCD2.62
-		#      Delta H source:	SCD2.62
-		#T and ionic strength:	
+          log_k 2.37
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        9509651
+                    #        log K source:        SCD2.62
+                    #      Delta H source:        SCD2.62
+                    #T and ionic strength:        
 Zn+2 + 2 Isopropylamine = Zn(Isopropylamine)2+2
-	log_k 4.67
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	9509652
-		#        log K source:	SCD2.62
-		#      Delta H source:	SCD2.62
-		#T and ionic strength:	
+          log_k 4.67
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        9509652
+                    #        log K source:        SCD2.62
+                    #      Delta H source:        SCD2.62
+                    #T and ionic strength:        
 Zn+2 + 3 Isopropylamine = Zn(Isopropylamine)3+2
-	log_k 7.14
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	9509653
-		#        log K source:	SCD2.62
-		#      Delta H source:	SCD2.62
-		#T and ionic strength:	
+          log_k 7.14
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        9509653
+                    #        log K source:        SCD2.62
+                    #      Delta H source:        SCD2.62
+                    #T and ionic strength:        
 Zn+2 + 4 Isopropylamine = Zn(Isopropylamine)4+2
-	log_k 9.44
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	9509654
-		#        log K source:	SCD2.62
-		#      Delta H source:	SCD2.62
-		#T and ionic strength:	
+          log_k 9.44
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        9509654
+                    #        log K source:        SCD2.62
+                    #      Delta H source:        SCD2.62
+                    #T and ionic strength:        
 Cd+2 + Isopropylamine = Cd(Isopropylamine)+2
-	log_k 2.55
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	1609651
-		#        log K source:	SCD2.62
-		#      Delta H source:	SCD2.62
-		#T and ionic strength:	
+          log_k 2.55
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        1609651
+                    #        log K source:        SCD2.62
+                    #      Delta H source:        SCD2.62
+                    #T and ionic strength:        
 Cd+2 + 2 Isopropylamine = Cd(Isopropylamine)2+2
-	log_k 4.57
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	1609652
-		#        log K source:	SCD2.62
-		#      Delta H source:	SCD2.62
-		#T and ionic strength:	
+          log_k 4.57
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        1609652
+                    #        log K source:        SCD2.62
+                    #      Delta H source:        SCD2.62
+                    #T and ionic strength:        
 Cd+2 + 3 Isopropylamine = Cd(Isopropylamine)3+2
-	log_k 6.07
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	1609653
-		#        log K source:	SCD2.62
-		#      Delta H source:	SCD2.62
-		#T and ionic strength:	
+          log_k 6.07
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        1609653
+                    #        log K source:        SCD2.62
+                    #      Delta H source:        SCD2.62
+                    #T and ionic strength:        
 Cd+2 + 4 Isopropylamine = Cd(Isopropylamine)4+2
-	log_k 6.9
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	1609654
-		#        log K source:	SCD2.62
-		#      Delta H source:	SCD2.62
-		#T and ionic strength:	
+          log_k 6.9
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        1609654
+                    #        log K source:        SCD2.62
+                    #      Delta H source:        SCD2.62
+                    #T and ionic strength:        
 Hg(OH)2 + Isopropylamine + 2 H+ = Hg(Isopropylamine)+2 + 2 H2O
-	log_k 14.85
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	3619651
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 14.85
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        3619651
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Hg(OH)2 + 2 Isopropylamine + 2 H+ = Hg(Isopropylamine)2+2 + 2 H2O
-	log_k 24.37
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	3619652
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 24.37
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        3619652
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Ag+ + Isopropylamine = Ag(Isopropylamine)+
-	log_k 3.67
-	delta_h -23.8488 kJ
-	-gamma 0 0
-		#                  Id:	209651
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 3.67
+          delta_h -23.8488 kJ
+          -gamma 0 0
+                    #                  Id:        209651
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Ag+ + 2 Isopropylamine = Ag(Isopropylamine)2+
-	log_k 7.77
-	delta_h -59.8312 kJ
-	-gamma 0 0
-		#                  Id:	209652
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 7.77
+          delta_h -59.8312 kJ
+          -gamma 0 0
+                    #                  Id:        209652
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Ni+2 + Isopropylamine = Ni(Isopropylamine)+2
-	log_k 2.71
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	5409651
-		#        log K source:	SCD2.62
-		#      Delta H source:	SCD2.62
-		#T and ionic strength:	
+          log_k 2.71
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        5409651
+                    #        log K source:        SCD2.62
+                    #      Delta H source:        SCD2.62
+                    #T and ionic strength:        
 Ni+2 + 2 Isopropylamine = Ni(Isopropylamine)2+2
-	log_k 4.86
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	5409652
-		#        log K source:	SCD2.62
-		#      Delta H source:	SCD2.62
-		#T and ionic strength:	
+          log_k 4.86
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        5409652
+                    #        log K source:        SCD2.62
+                    #      Delta H source:        SCD2.62
+                    #T and ionic strength:        
 Ni+2 + 3 Isopropylamine = Ni(Isopropylamine)3+2
-	log_k 6.57
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	5409653
-		#        log K source:	SCD2.62
-		#      Delta H source:	SCD2.62
-		#T and ionic strength:	
+          log_k 6.57
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        5409653
+                    #        log K source:        SCD2.62
+                    #      Delta H source:        SCD2.62
+                    #T and ionic strength:        
 Ni+2 + 4 Isopropylamine = Ni(Isopropylamine)4+2
-	log_k 7.83
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	5409654
-		#        log K source:	SCD2.62
-		#      Delta H source:	SCD2.62
-		#T and ionic strength:	
+          log_k 7.83
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        5409654
+                    #        log K source:        SCD2.62
+                    #      Delta H source:        SCD2.62
+                    #T and ionic strength:        
 Ni+2 + 5 Isopropylamine = Ni(Isopropylamine)5+2
-	log_k 8.43
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	5409655
-		#        log K source:	SCD2.62
-		#      Delta H source:	SCD2.62
-		#T and ionic strength:	
+          log_k 8.43
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        5409655
+                    #        log K source:        SCD2.62
+                    #      Delta H source:        SCD2.62
+                    #T and ionic strength:        
 H+ + Trimethylamine = H(Trimethylamine)+
-	log_k 9.8
-	delta_h -36.8192 kJ
-	-gamma 0 0
-		#                  Id:	3309661
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 9.8
+          delta_h -36.8192 kJ
+          -gamma 0 0
+                    #                  Id:        3309661
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Ag+ + Trimethylamine = Ag(Trimethylamine)+
-	log_k 1.701
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	209661
-		#        log K source:	SCD2.62
-		#      Delta H source:	SCD2.62
-		#T and ionic strength:	
+          log_k 1.701
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        209661
+                    #        log K source:        SCD2.62
+                    #      Delta H source:        SCD2.62
+                    #T and ionic strength:        
 H+ + Citrate-3 = H(Citrate)-2
-	log_k 6.396
-	delta_h 3.3472 kJ
-	-gamma 0 0
-		#                  Id:	3309671
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 6.396
+          delta_h 3.3472 kJ
+          -gamma 0 0
+                    #                  Id:        3309671
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 2 H+ + Citrate-3 = H2(Citrate)-
-	log_k 11.157
-	delta_h 1.297 kJ
-	-gamma 0 0
-		#                  Id:	3309672
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 11.157
+          delta_h 1.297 kJ
+          -gamma 0 0
+                    #                  Id:        3309672
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 3 H+ + Citrate-3 = H3(Citrate)
-	log_k 14.285
-	delta_h -2.7614 kJ
-	-gamma 0 0
-		#                  Id:	3309673
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 14.285
+          delta_h -2.7614 kJ
+          -gamma 0 0
+                    #                  Id:        3309673
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Pb+2 + Citrate-3 = Pb(Citrate)-
-	log_k 7.27
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	6009671
-		#        log K source:	SCD2.62
-		#      Delta H source:	SCD2.62
-		#T and ionic strength:	
+          log_k 7.27
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        6009671
+                    #        log K source:        SCD2.62
+                    #      Delta H source:        SCD2.62
+                    #T and ionic strength:        
 Pb+2 + 2 Citrate-3 = Pb(Citrate)2-4
-	log_k 6.53
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	6009672
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 6.53
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        6009672
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Al+3 + Citrate-3 = Al(Citrate)
-	log_k 9.97
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	309671
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 9.97
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        309671
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Al+3 + 2 Citrate-3 = Al(Citrate)2-3
-	log_k 14.8
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	309672
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 14.8
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        309672
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Al+3 + Citrate-3 + H+ = AlH(Citrate)+
-	log_k 12.85
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	309673
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 12.85
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        309673
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Tl+ + Citrate-3 = Tl(Citrate)-2
-	log_k 1.48
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	8709671
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 1.48
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        8709671
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Zn+2 + Citrate-3 = Zn(Citrate)-
-	log_k 6.21
-	delta_h 8.368 kJ
-	-gamma 0 0
-		#                  Id:	9509671
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 6.21
+          delta_h 8.368 kJ
+          -gamma 0 0
+                    #                  Id:        9509671
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Zn+2 + 2 Citrate-3 = Zn(Citrate)2-4
-	log_k 7.4
-	delta_h 25.104 kJ
-	-gamma 0 0
-		#                  Id:	9509672
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 7.4
+          delta_h 25.104 kJ
+          -gamma 0 0
+                    #                  Id:        9509672
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Zn+2 + Citrate-3 + H+ = ZnH(Citrate)
-	log_k 10.2
-	delta_h 3.3472 kJ
-	-gamma 0 0
-		#                  Id:	9509673
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 10.2
+          delta_h 3.3472 kJ
+          -gamma 0 0
+                    #                  Id:        9509673
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Zn+2 + Citrate-3 + 2 H+ = ZnH2(Citrate)+
-	log_k 12.84
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	9509674
-		#        log K source:	SCD2.62
-		#      Delta H source:	SCD2.62
-		#T and ionic strength:	
+          log_k 12.84
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        9509674
+                    #        log K source:        SCD2.62
+                    #      Delta H source:        SCD2.62
+                    #T and ionic strength:        
 Cd+2 + Citrate-3 = Cd(Citrate)-
-	log_k 4.98
-	delta_h 8.368 kJ
-	-gamma 0 0
-		#                  Id:	1609671
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 4.98
+          delta_h 8.368 kJ
+          -gamma 0 0
+                    #                  Id:        1609671
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Cd+2 + Citrate-3 + H+ = CdH(Citrate)
-	log_k 9.44
-	delta_h 3.3472 kJ
-	-gamma 0 0
-		#                  Id:	1609672
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 9.44
+          delta_h 3.3472 kJ
+          -gamma 0 0
+                    #                  Id:        1609672
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Cd+2 + Citrate-3 + 2 H+ = CdH2(Citrate)+
-	log_k 12.9
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	1609673
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 12.9
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        1609673
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Cd+2 + 2 Citrate-3 = Cd(Citrate)2-4
-	log_k 5.9
-	delta_h 20.92 kJ
-	-gamma 0 0
-		#                  Id:	1609674
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 5.9
+          delta_h 20.92 kJ
+          -gamma 0 0
+                    #                  Id:        1609674
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Hg(OH)2 + Citrate-3 + 2 H+ = Hg(Citrate)- + 2 H2O
-	log_k 18.3
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	3619671
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 18.3
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        3619671
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Cu+2 + Citrate-3 = Cu(Citrate)-
-	log_k 7.57
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	2319671
-		#        log K source:	SCD2.62
-		#      Delta H source:	SCD2.62
-		#T and ionic strength:	
+          log_k 7.57
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        2319671
+                    #        log K source:        SCD2.62
+                    #      Delta H source:        SCD2.62
+                    #T and ionic strength:        
 Cu+2 + 2 Citrate-3 = Cu(Citrate)2-4
-	log_k 8.9
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	2319672
-		#        log K source:	SCD2.62
-		#      Delta H source:	SCD2.62
-		#T and ionic strength:	
+          log_k 8.9
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        2319672
+                    #        log K source:        SCD2.62
+                    #      Delta H source:        SCD2.62
+                    #T and ionic strength:        
 Cu+2 + Citrate-3 + H+ = CuH(Citrate)
-	log_k 10.87
-	delta_h 11.7152 kJ
-	-gamma 0 0
-		#                  Id:	2319673
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 10.87
+          delta_h 11.7152 kJ
+          -gamma 0 0
+                    #                  Id:        2319673
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Cu+2 + Citrate-3 + 2 H+ = CuH2(Citrate)+
-	log_k 13.23
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	2319674
-		#        log K source:	SCD2.62
-		#      Delta H source:	SCD2.62
-		#T and ionic strength:	
+          log_k 13.23
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        2319674
+                    #        log K source:        SCD2.62
+                    #      Delta H source:        SCD2.62
+                    #T and ionic strength:        
 2 Cu+2 + 2 Citrate-3 = Cu2(Citrate)2-2
-	log_k 16.9
-	delta_h 41.84 kJ
-	-gamma 0 0
-		#                  Id:	2319675
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 16.9
+          delta_h 41.84 kJ
+          -gamma 0 0
+                    #                  Id:        2319675
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Ni+2 + Citrate-3 = Ni(Citrate)-
-	log_k 6.59
-	delta_h 16.736 kJ
-	-gamma 0 0
-		#                  Id:	5409671
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 6.59
+          delta_h 16.736 kJ
+          -gamma 0 0
+                    #                  Id:        5409671
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Ni+2 + Citrate-3 + H+ = NiH(Citrate)
-	log_k 10.5
-	delta_h 15.8992 kJ
-	-gamma 0 0
-		#                  Id:	5409672
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 10.5
+          delta_h 15.8992 kJ
+          -gamma 0 0
+                    #                  Id:        5409672
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Ni+2 + Citrate-3 + 2 H+ = NiH2(Citrate)+
-	log_k 13.3
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	5409673
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 13.3
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        5409673
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Ni+2 + 2 Citrate-3 = Ni(Citrate)2-4
-	log_k 8.77
-	delta_h 12.552 kJ
-	-gamma 0 0
-		#                  Id:	5409674
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 8.77
+          delta_h 12.552 kJ
+          -gamma 0 0
+                    #                  Id:        5409674
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Ni+2 + 2 Citrate-3 + H+ = NiH(Citrate)2-3
-	log_k 14.9
-	delta_h 32.6352 kJ
-	-gamma 0 0
-		#                  Id:	5409675
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 14.9
+          delta_h 32.6352 kJ
+          -gamma 0 0
+                    #                  Id:        5409675
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Co+2 + Citrate-3 = Co(Citrate)-
-	log_k 6.1867
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	2009671
-		#        log K source:	NIST46.4
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	 0.10 25.0
+          log_k 6.1867
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        2009671
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:         0.10 25.0
 Co+2 + H+ + Citrate-3 = CoHCitrate
-	log_k 10.4438
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	2009672
-		#        log K source:	NIST46.4
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	 0.10 25.0
+          log_k 10.4438
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        2009672
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:         0.10 25.0
 Co+2 + 2 H+ + Citrate-3 = CoH2Citrate+
-	log_k 12.7859
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	2009673
-		#        log K source:	NIST46.4
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	 0.10 20.0
+          log_k 12.7859
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        2009673
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:         0.10 20.0
 Fe+2 + Citrate-3 = Fe(Citrate)-
-	log_k 6.1
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	2809671
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 6.1
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        2809671
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Fe+2 + Citrate-3 + H+ = FeH(Citrate)
-	log_k 10.2
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	2809672
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 10.2
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        2809672
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Fe+3 + Citrate-3 = Fe(Citrate)
-	log_k 13.1
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	2819671
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 13.1
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        2819671
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Fe+3 + Citrate-3 + H+ = FeH(Citrate)+
-	log_k 14.4
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	2819672
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 14.4
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        2819672
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Mn+2 + Citrate-3 = Mn(Citrate)-
-	log_k 4.28
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	4709671
-		#        log K source:	SCD2.62
-		#      Delta H source:	SCD2.62
-		#T and ionic strength:	
+          log_k 4.28
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        4709671
+                    #        log K source:        SCD2.62
+                    #      Delta H source:        SCD2.62
+                    #T and ionic strength:        
 Mn+2 + Citrate-3 + H+ = MnH(Citrate)
-	log_k 9.6
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	4709672
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 9.6
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        4709672
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Be+2 + Citrate-3 = Be(Citrate)-
-	log_k 5.534
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	1109671
-		#        log K source:	NIST46.4
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	 1.00 25.0
+          log_k 5.534
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        1109671
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:         1.00 25.0
 Be+2 + H+ + Citrate-3 = BeH(Citrate)
-	log_k 9.442
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	1109672
-		#        log K source:	NIST46.4
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	 1.00 25.0
+          log_k 9.442
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        1109672
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:         1.00 25.0
 Ca+2 + Citrate-3 = Ca(Citrate)-
-	log_k 4.87
-	delta_h -8.368 kJ
-	-gamma 0 0
-		#                  Id:	1509671
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 4.87
+          delta_h -8.368 kJ
+          -gamma 0 0
+                    #                  Id:        1509671
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Ca+2 + Citrate-3 + H+ = CaH(Citrate)
-	log_k 9.26
-	delta_h -0.8368 kJ
-	-gamma 0 0
-		#                  Id:	1509672
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 9.26
+          delta_h -0.8368 kJ
+          -gamma 0 0
+                    #                  Id:        1509672
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Ca+2 + Citrate-3 + 2 H+ = CaH2(Citrate)+
-	log_k 12.257
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	1509673
-		#        log K source:	SCD2.62
-		#      Delta H source:	SCD2.62
-		#T and ionic strength:	
+          log_k 12.257
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        1509673
+                    #        log K source:        SCD2.62
+                    #      Delta H source:        SCD2.62
+                    #T and ionic strength:        
 Mg+2 + Citrate-3 = Mg(Citrate)-
-	log_k 4.89
-	delta_h 8.368 kJ
-	-gamma 0 0
-		#                  Id:	4609671
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 4.89
+          delta_h 8.368 kJ
+          -gamma 0 0
+                    #                  Id:        4609671
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Mg+2 + Citrate-3 + H+ = MgH(Citrate)
-	log_k 8.91
-	delta_h 3.3472 kJ
-	-gamma 0 0
-		#                  Id:	4609672
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 8.91
+          delta_h 3.3472 kJ
+          -gamma 0 0
+                    #                  Id:        4609672
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Mg+2 + Citrate-3 + 2 H+ = MgH2(Citrate)+
-	log_k 12.2
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	4609673
-		#        log K source:	SCD2.62
-		#      Delta H source:	SCD2.62
-		#T and ionic strength:	
+          log_k 12.2
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        4609673
+                    #        log K source:        SCD2.62
+                    #      Delta H source:        SCD2.62
+                    #T and ionic strength:        
 Sr+2 + Citrate-3 = Sr(Citrate)-
-	log_k 4.3367
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	8009671
-		#        log K source:	NIST46.4
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	 0.10 25.0
+          log_k 4.3367
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        8009671
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:         0.10 25.0
 Sr+2 + H+ + Citrate-3 = SrH(Citrate)
-	log_k 8.9738
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	8009672
-		#        log K source:	NIST46.4
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	 0.10 25.0
+          log_k 8.9738
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        8009672
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:         0.10 25.0
 Sr+2 + 2 H+ + Citrate-3 = SrH2(Citrate)+
-	log_k 12.4859
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	8009673
-		#        log K source:	NIST46.4
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	 0.10 25.0
+          log_k 12.4859
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        8009673
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:         0.10 25.0
 Ba+2 + Citrate-3 = Ba(Citrate)-
-	log_k 4.1
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	1009671
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 4.1
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        1009671
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Ba+2 + Citrate-3 + H+ = BaH(Citrate)
-	log_k 8.74
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	1009672
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 8.74
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        1009672
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Ba+2 + Citrate-3 + 2 H+ = BaH2(Citrate)+
-	log_k 12.3
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	1009673
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 12.3
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        1009673
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Na+ + Citrate-3 = Na(Citrate)-2
-	log_k 1.03
-	delta_h -2.8033 kJ
-	-gamma 0 0
-		#                  Id:	5009671
-		#        log K source:	SCD2.62
-		#      Delta H source:	SCD2.62
-		#T and ionic strength:	
+          log_k 1.03
+          delta_h -2.8033 kJ
+          -gamma 0 0
+                    #                  Id:        5009671
+                    #        log K source:        SCD2.62
+                    #      Delta H source:        SCD2.62
+                    #T and ionic strength:        
 2 Na+ + Citrate-3 = Na2(Citrate)-
-	log_k 1.5
-	delta_h -5.1045 kJ
-	-gamma 0 0
-		#                  Id:	5009672
-		#        log K source:	SCD2.62
-		#      Delta H source:	SCD2.62
-		#T and ionic strength:	
+          log_k 1.5
+          delta_h -5.1045 kJ
+          -gamma 0 0
+                    #                  Id:        5009672
+                    #        log K source:        SCD2.62
+                    #      Delta H source:        SCD2.62
+                    #T and ionic strength:        
 Na+ + Citrate-3 + H+ = NaH(Citrate)-
-	log_k 6.45
-	delta_h -3.5982 kJ
-	-gamma 0 0
-		#                  Id:	5009673
-		#        log K source:	SCD2.62
-		#      Delta H source:	SCD2.62
-		#T and ionic strength:	
+          log_k 6.45
+          delta_h -3.5982 kJ
+          -gamma 0 0
+                    #                  Id:        5009673
+                    #        log K source:        SCD2.62
+                    #      Delta H source:        SCD2.62
+                    #T and ionic strength:        
 K+ + Citrate-3 = K(Citrate)-2
-	log_k 1.1
-	delta_h 5.4392 kJ
-	-gamma 0 0
-		#                  Id:	4109671
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 1.1
+          delta_h 5.4392 kJ
+          -gamma 0 0
+                    #                  Id:        4109671
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 H+ + Nta-3 = H(Nta)-2
-	log_k 10.278
-	delta_h -18.828 kJ
-	-gamma 0 0
-		#                  Id:	3309681
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 10.278
+          delta_h -18.828 kJ
+          -gamma 0 0
+                    #                  Id:        3309681
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 2 H+ + Nta-3 = H2(Nta)-
-	log_k 13.22
-	delta_h -17.9912 kJ
-	-gamma 0 0
-		#                  Id:	3309682
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 13.22
+          delta_h -17.9912 kJ
+          -gamma 0 0
+                    #                  Id:        3309682
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 3 H+ + Nta-3 = H3(Nta)
-	log_k 15.22
-	delta_h -16.3176 kJ
-	-gamma 0 0
-		#                  Id:	3309683
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 15.22
+          delta_h -16.3176 kJ
+          -gamma 0 0
+                    #                  Id:        3309683
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 4 H+ + Nta-3 = H4(Nta)+
-	log_k 16.22
-	delta_h -16.3176 kJ
-	-gamma 0 0
-		#                  Id:	3309684
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 16.22
+          delta_h -16.3176 kJ
+          -gamma 0 0
+                    #                  Id:        3309684
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Pb+2 + Nta-3 = Pb(Nta)-
-	log_k 12.7
-	delta_h -15.8992 kJ
-	-gamma 0 0
-		#                  Id:	6009681
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 12.7
+          delta_h -15.8992 kJ
+          -gamma 0 0
+                    #                  Id:        6009681
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Pb+2 + Nta-3 + H+ = PbH(Nta)
-	log_k 15.3
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	6009682
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 15.3
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        6009682
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Al+3 + Nta-3 = Al(Nta)
-	log_k 13.3
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	309681
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 13.3
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        309681
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Al+3 + Nta-3 + H+ = AlH(Nta)+
-	log_k 15.2
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	309682
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 15.2
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        309682
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Al+3 + Nta-3 + H2O = AlOH(Nta)- + H+
-	log_k 8
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	309683
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 8
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        309683
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Tl+ + Nta-3 = Tl(Nta)-2
-	log_k 5.39
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	8709681
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 5.39
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        8709681
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Zn+2 + Nta-3 = Zn(Nta)-
-	log_k 11.95
-	delta_h -3.7656 kJ
-	-gamma 0 0
-		#                  Id:	9509681
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 11.95
+          delta_h -3.7656 kJ
+          -gamma 0 0
+                    #                  Id:        9509681
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Zn+2 + 2 Nta-3 = Zn(Nta)2-4
-	log_k 14.88
-	delta_h -15.0624 kJ
-	-gamma 0 0
-		#                  Id:	9509682
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 14.88
+          delta_h -15.0624 kJ
+          -gamma 0 0
+                    #                  Id:        9509682
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Zn+2 + Nta-3 + H2O = ZnOH(Nta)-2 + H+
-	log_k 1.46
-	delta_h 46.4424 kJ
-	-gamma 0 0
-		#                  Id:	9509683
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 1.46
+          delta_h 46.4424 kJ
+          -gamma 0 0
+                    #                  Id:        9509683
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Cd+2 + Nta-3 = Cd(Nta)-
-	log_k 11.07
-	delta_h -16.736 kJ
-	-gamma 0 0
-		#                  Id:	1609681
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 11.07
+          delta_h -16.736 kJ
+          -gamma 0 0
+                    #                  Id:        1609681
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Cd+2 + 2 Nta-3 = Cd(Nta)2-4
-	log_k 15.03
-	delta_h -38.0744 kJ
-	-gamma 0 0
-		#                  Id:	1609682
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 15.03
+          delta_h -38.0744 kJ
+          -gamma 0 0
+                    #                  Id:        1609682
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Cd+2 + Nta-3 + H2O = CdOH(Nta)-2 + H+
-	log_k -0.61
-	delta_h 29.288 kJ
-	-gamma 0 0
-		#                  Id:	1609683
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k -0.61
+          delta_h 29.288 kJ
+          -gamma 0 0
+                    #                  Id:        1609683
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Hg(OH)2 + Nta-3 + 2 H+ = Hg(Nta)- + 2 H2O
-	log_k 21.7
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	3619681
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 21.7
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        3619681
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Cu+2 + Nta-3 = Cu(Nta)-
-	log_k 14.4
-	delta_h -7.9496 kJ
-	-gamma 0 0
-		#                  Id:	2319681
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 14.4
+          delta_h -7.9496 kJ
+          -gamma 0 0
+                    #                  Id:        2319681
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Cu+2 + 2 Nta-3 = Cu(Nta)2-4
-	log_k 18.1
-	delta_h -37.2376 kJ
-	-gamma 0 0
-		#                  Id:	2319682
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 18.1
+          delta_h -37.2376 kJ
+          -gamma 0 0
+                    #                  Id:        2319682
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Cu+2 + Nta-3 + H+ = CuH(Nta)
-	log_k 16.2
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	2319683
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 16.2
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        2319683
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Cu+2 + Nta-3 + H2O = CuOH(Nta)-2 + H+
-	log_k 4.8
-	delta_h 25.5224 kJ
-	-gamma 0 0
-		#                  Id:	2319684
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 4.8
+          delta_h 25.5224 kJ
+          -gamma 0 0
+                    #                  Id:        2319684
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Ag+ + Nta-3 = Ag(Nta)-2
-	log_k 6
-	delta_h -26.3592 kJ
-	-gamma 0 0
-		#                  Id:	209681
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 6
+          delta_h -26.3592 kJ
+          -gamma 0 0
+                    #                  Id:        209681
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Ni+2 + Nta-3 = Ni(Nta)-
-	log_k 12.79
-	delta_h -10.0416 kJ
-	-gamma 0 0
-		#                  Id:	5409681
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 12.79
+          delta_h -10.0416 kJ
+          -gamma 0 0
+                    #                  Id:        5409681
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Ni+2 + 2 Nta-3 = Ni(Nta)2-4
-	log_k 16.96
-	delta_h -32.6352 kJ
-	-gamma 0 0
-		#                  Id:	5409682
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 16.96
+          delta_h -32.6352 kJ
+          -gamma 0 0
+                    #                  Id:        5409682
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Ni+2 + Nta-3 + H2O = NiOH(Nta)-2 + H+
-	log_k 1.5
-	delta_h 15.0624 kJ
-	-gamma 0 0
-		#                  Id:	5409683
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 1.5
+          delta_h 15.0624 kJ
+          -gamma 0 0
+                    #                  Id:        5409683
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Co+2 + Nta-3 = Co(Nta)-
-	log_k 11.6667
-	delta_h -0.4 kJ
-	-gamma 0 0
-		#                  Id:	2009681
-		#        log K source:	NIST46.4
-		#      Delta H source:	NIST46.4
-		#T and ionic strength:	 0.10 25.0
+          log_k 11.6667
+          delta_h -0.4 kJ
+          -gamma 0 0
+                    #                  Id:        2009681
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        NIST46.4
+                    #T and ionic strength:         0.10 25.0
 Co+2 + 2 Nta-3 = Co(Nta)2-4
-	log_k 14.9734
-	delta_h -20 kJ
-	-gamma 0 0
-		#                  Id:	2009682
-		#        log K source:	NIST46.4
-		#      Delta H source:	NIST46.4
-		#T and ionic strength:	 0.10 25.0
+          log_k 14.9734
+          delta_h -20 kJ
+          -gamma 0 0
+                    #                  Id:        2009682
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        NIST46.4
+                    #T and ionic strength:         0.10 25.0
 Co+2 + Nta-3 + H2O = CoOH(Nta)-2 + H+
-	log_k 0.4378
-	delta_h 45.6 kJ
-	-gamma 0 0
-		#                  Id:	2009683
-		#        log K source:	NIST46.4
-		#      Delta H source:	NIST46.4
-		#T and ionic strength:	 0.10 25.0
+          log_k 0.4378
+          delta_h 45.6 kJ
+          -gamma 0 0
+                    #                  Id:        2009683
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        NIST46.4
+                    #T and ionic strength:         0.10 25.0
 Fe+2 + Nta-3 = Fe(Nta)-
-	log_k 10.19
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	2809681
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 10.19
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        2809681
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Fe+2 + 2 Nta-3 = Fe(Nta)2-4
-	log_k 12.62
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	2809682
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 12.62
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        2809682
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Fe+2 + Nta-3 + H+ = FeH(Nta)
-	log_k 12.29
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	2809683
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 12.29
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        2809683
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Fe+2 + Nta-3 + H2O = FeOH(Nta)-2 + H+
-	log_k -1.06
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	2809684
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k -1.06
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        2809684
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Fe+3 + Nta-3 = Fe(Nta)
-	log_k 17.8
-	delta_h 13.3888 kJ
-	-gamma 0 0
-		#                  Id:	2819681
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 17.8
+          delta_h 13.3888 kJ
+          -gamma 0 0
+                    #                  Id:        2819681
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Fe+3 + 2 Nta-3 = Fe(Nta)2-3
-	log_k 25.9
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	2819682
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 25.9
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        2819682
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Fe+3 + Nta-3 + H2O = FeOH(Nta)- + H+
-	log_k 13.23
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	2819683
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 13.23
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        2819683
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Mn+2 + Nta-3 = Mn(Nta)-
-	log_k 8.573
-	delta_h 5.8576 kJ
-	-gamma 0 0
-		#                  Id:	4709681
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 8.573
+          delta_h 5.8576 kJ
+          -gamma 0 0
+                    #                  Id:        4709681
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Mn+2 + 2 Nta-3 = Mn(Nta)2-4
-	log_k 11.58
-	delta_h -17.1544 kJ
-	-gamma 0 0
-		#                  Id:	4709682
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 11.58
+          delta_h -17.1544 kJ
+          -gamma 0 0
+                    #                  Id:        4709682
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Cr(OH)2+ + Nta-3 + 2 H+ = Cr(Nta) + 2 H2O
-	log_k 21.2
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	2119681
-		#        log K source:	SCD2.62
-		#      Delta H source:	SCD2.62
-		#T and ionic strength:	
+          log_k 21.2
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        2119681
+                    #        log K source:        SCD2.62
+                    #      Delta H source:        SCD2.62
+                    #T and ionic strength:        
 Cr(OH)2+ + 2 Nta-3 + 2 H+ = Cr(Nta)2-3 + 2 H2O
-	log_k 29.5
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	2119682
-		#        log K source:	SCD2.62
-		#      Delta H source:	SCD2.62
-		#T and ionic strength:	
+          log_k 29.5
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        2119682
+                    #        log K source:        SCD2.62
+                    #      Delta H source:        SCD2.62
+                    #T and ionic strength:        
 MoO4-2 + 2 H+ + Nta-3 = MoO3(Nta)-3 + H2O
-	log_k 19.5434
-	delta_h -69 kJ
-	-gamma 0 0
-		#                  Id:	4809681
-		#        log K source:	NIST46.4
-		#      Delta H source:	NIST46.4
-		#T and ionic strength:	 0.10 25.0
+          log_k 19.5434
+          delta_h -69 kJ
+          -gamma 0 0
+                    #                  Id:        4809681
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        NIST46.4
+                    #T and ionic strength:         0.10 25.0
 MoO4-2 + 3 H+ + Nta-3 = MoO3H(Nta)-2 + H2O
-	log_k 23.3954
-	delta_h -71 kJ
-	-gamma 0 0
-		#                  Id:	4809682
-		#        log K source:	NIST46.4
-		#      Delta H source:	NIST46.4
-		#T and ionic strength:	 1.00 25.0
+          log_k 23.3954
+          delta_h -71 kJ
+          -gamma 0 0
+                    #                  Id:        4809682
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        NIST46.4
+                    #T and ionic strength:         1.00 25.0
 MoO4-2 + 4 H+ + Nta-3 = MoO3H2(Nta)- + H2O
-	log_k 25.3534
-	delta_h -71 kJ
-	-gamma 0 0
-		#                  Id:	4809683
-		#        log K source:	NIST46.4
-		#      Delta H source:	NIST46.4
-		#T and ionic strength:	 1.00 25.0
+          log_k 25.3534
+          delta_h -71 kJ
+          -gamma 0 0
+                    #                  Id:        4809683
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        NIST46.4
+                    #T and ionic strength:         1.00 25.0
 Be+2 + Nta-3 = Be(Nta)-
-	log_k 9.0767
-	delta_h 25 kJ
-	-gamma 0 0
-		#                  Id:	1109681
-		#        log K source:	NIST46.4
-		#      Delta H source:	NIST46.4
-		#T and ionic strength:	 0.10 25.0
+          log_k 9.0767
+          delta_h 25 kJ
+          -gamma 0 0
+                    #                  Id:        1109681
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        NIST46.4
+                    #T and ionic strength:         0.10 25.0
 Mg+2 + Nta-3 = Mg(Nta)-
-	log_k 6.5
-	delta_h 17.9912 kJ
-	-gamma 0 0
-		#                  Id:	4609681
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 6.5
+          delta_h 17.9912 kJ
+          -gamma 0 0
+                    #                  Id:        4609681
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Ca+2 + Nta-3 = Ca(Nta)-
-	log_k 7.608
-	delta_h -5.6902 kJ
-	-gamma 0 0
-		#                  Id:	1509681
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 7.608
+          delta_h -5.6902 kJ
+          -gamma 0 0
+                    #                  Id:        1509681
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Ca+2 + 2 Nta-3 = Ca(Nta)2-4
-	log_k 8.81
-	delta_h -32.6352 kJ
-	-gamma 0 0
-		#                  Id:	1509682
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 8.81
+          delta_h -32.6352 kJ
+          -gamma 0 0
+                    #                  Id:        1509682
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Sr+2 + Nta-3 = Sr(Nta)-
-	log_k 6.2767
-	delta_h -2.2 kJ
-	-gamma 0 0
-		#                  Id:	8009681
-		#        log K source:	NIST46.4
-		#      Delta H source:	NIST46.4
-		#T and ionic strength:	 0.10 25.0
+          log_k 6.2767
+          delta_h -2.2 kJ
+          -gamma 0 0
+                    #                  Id:        8009681
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        NIST46.4
+                    #T and ionic strength:         0.10 25.0
 Ba+2 + Nta-3 = Ba(Nta)-
-	log_k 5.875
-	delta_h -6.025 kJ
-	-gamma 0 0
-		#                  Id:	1009681
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 5.875
+          delta_h -6.025 kJ
+          -gamma 0 0
+                    #                  Id:        1009681
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 H+ + Edta-4 = H(Edta)-3
-	log_k 10.948
-	delta_h -23.4304 kJ
-	-gamma 0 0
-		#                  Id:	3309691
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 10.948
+          delta_h -23.4304 kJ
+          -gamma 0 0
+                    #                  Id:        3309691
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 2 H+ + Edta-4 = H2(Edta)-2
-	log_k 17.221
-	delta_h -41.0032 kJ
-	-gamma 0 0
-		#                  Id:	3309692
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 17.221
+          delta_h -41.0032 kJ
+          -gamma 0 0
+                    #                  Id:        3309692
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 3 H+ + Edta-4 = H3(Edta)-
-	log_k 20.34
-	delta_h -35.564 kJ
-	-gamma 0 0
-		#                  Id:	3309693
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 20.34
+          delta_h -35.564 kJ
+          -gamma 0 0
+                    #                  Id:        3309693
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 4 H+ + Edta-4 = H4(Edta)
-	log_k 22.5
-	delta_h -34.3088 kJ
-	-gamma 0 0
-		#                  Id:	3309694
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 22.5
+          delta_h -34.3088 kJ
+          -gamma 0 0
+                    #                  Id:        3309694
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 5 H+ + Edta-4 = H5(Edta)+
-	log_k 24
-	delta_h -32.2168 kJ
-	-gamma 0 0
-		#                  Id:	3309695
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 24
+          delta_h -32.2168 kJ
+          -gamma 0 0
+                    #                  Id:        3309695
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Sn(OH)2 + 2 H+ + Edta-4 = Sn(Edta)-2 + 2 H2O
-	log_k 27.026
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	7909691
-		#        log K source:	NIST46.4
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	 1.00 20.0
+          log_k 27.026
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        7909691
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:         1.00 20.0
 Sn(OH)2 + 3 H+ + Edta-4 = SnH(Edta)- + 2 H2O
-	log_k 29.934
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	7909692
-		#        log K source:	NIST46.4
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	 1.00 20.0
+          log_k 29.934
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        7909692
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:         1.00 20.0
 Sn(OH)2 + 4 H+ + Edta-4 = SnH2(Edta) + 2 H2O
-	log_k 31.638
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	7909693
-		#        log K source:	NIST46.4
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	 1.00 20.0
+          log_k 31.638
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        7909693
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:         1.00 20.0
 Pb+2 + Edta-4 = Pb(Edta)-2
-	log_k 19.8
-	delta_h -54.8104 kJ
-	-gamma 0 0
-		#                  Id:	6009691
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 19.8
+          delta_h -54.8104 kJ
+          -gamma 0 0
+                    #                  Id:        6009691
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Pb+2 + Edta-4 + H+ = PbH(Edta)-
-	log_k 23
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	6009692
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 23
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        6009692
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Pb+2 + Edta-4 + 2 H+ = PbH2(Edta)
-	log_k 24.9
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	6009693
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 24.9
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        6009693
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Al+3 + Edta-4 = Al(Edta)-
-	log_k 19.1
-	delta_h 52.7184 kJ
-	-gamma 0 0
-		#                  Id:	309690
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 19.1
+          delta_h 52.7184 kJ
+          -gamma 0 0
+                    #                  Id:        309690
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Al+3 + Edta-4 + H+ = AlH(Edta)
-	log_k 21.8
-	delta_h 36.4008 kJ
-	-gamma 0 0
-		#                  Id:	309691
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 21.8
+          delta_h 36.4008 kJ
+          -gamma 0 0
+                    #                  Id:        309691
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Al+3 + Edta-4 + H2O = AlOH(Edta)-2 + H+
-	log_k 12.8
-	delta_h 73.6384 kJ
-	-gamma 0 0
-		#                  Id:	309692
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 12.8
+          delta_h 73.6384 kJ
+          -gamma 0 0
+                    #                  Id:        309692
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Tl+ + Edta-4 = Tl(Edta)-3
-	log_k 7.27
-	delta_h -43.5136 kJ
-	-gamma 0 0
-		#                  Id:	8709691
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 7.27
+          delta_h -43.5136 kJ
+          -gamma 0 0
+                    #                  Id:        8709691
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Tl+ + Edta-4 + H+ = TlH(Edta)-2
-	log_k 13.68
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	8709692
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 13.68
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        8709692
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Zn+2 + Edta-4 = Zn(Edta)-2
-	log_k 18
-	delta_h -19.2464 kJ
-	-gamma 0 0
-		#                  Id:	9509691
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 18
+          delta_h -19.2464 kJ
+          -gamma 0 0
+                    #                  Id:        9509691
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Zn+2 + Edta-4 + H+ = ZnH(Edta)-
-	log_k 21.4
-	delta_h -28.4512 kJ
-	-gamma 0 0
-		#                  Id:	9509692
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 21.4
+          delta_h -28.4512 kJ
+          -gamma 0 0
+                    #                  Id:        9509692
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Zn+2 + Edta-4 + H2O = ZnOH(Edta)-3 + H+
-	log_k 5.8
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	9509693
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 5.8
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        9509693
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Cd+2 + Edta-4 = Cd(Edta)-2
-	log_k 18.2
-	delta_h -38.0744 kJ
-	-gamma 0 0
-		#                  Id:	1609691
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 18.2
+          delta_h -38.0744 kJ
+          -gamma 0 0
+                    #                  Id:        1609691
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Cd+2 + Edta-4 + H+ = CdH(Edta)-
-	log_k 21.5
-	delta_h -39.748 kJ
-	-gamma 0 0
-		#                  Id:	1609692
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 21.5
+          delta_h -39.748 kJ
+          -gamma 0 0
+                    #                  Id:        1609692
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Hg(OH)2 + Edta-4 + 2 H+ = Hg(Edta)-2 + 2 H2O
-	log_k 29.3
-	delta_h -125.102 kJ
-	-gamma 0 0
-		#                  Id:	3619691
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 29.3
+          delta_h -125.102 kJ
+          -gamma 0 0
+                    #                  Id:        3619691
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Hg(OH)2 + Edta-4 + 3 H+ = HgH(Edta)- + 2 H2O
-	log_k 32.9
-	delta_h -128.449 kJ
-	-gamma 0 0
-		#                  Id:	3619692
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 32.9
+          delta_h -128.449 kJ
+          -gamma 0 0
+                    #                  Id:        3619692
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Cu+2 + Edta-4 = Cu(Edta)-2
-	log_k 20.5
-	delta_h -34.7272 kJ
-	-gamma 0 0
-		#                  Id:	2319691
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 20.5
+          delta_h -34.7272 kJ
+          -gamma 0 0
+                    #                  Id:        2319691
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Cu+2 + Edta-4 + H+ = CuH(Edta)-
-	log_k 24
-	delta_h -43.0952 kJ
-	-gamma 0 0
-		#                  Id:	2319692
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 24
+          delta_h -43.0952 kJ
+          -gamma 0 0
+                    #                  Id:        2319692
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Cu+2 + Edta-4 + 2 H+ = CuH2(Edta)
-	log_k 26.2
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	2319693
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 26.2
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        2319693
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Cu+2 + Edta-4 + H2O = CuOH(Edta)-3 + H+
-	log_k 8.5
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	2319694
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 8.5
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        2319694
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Ag+ + Edta-4 = Ag(Edta)-3
-	log_k 8.08
-	delta_h -31.38 kJ
-	-gamma 0 0
-		#                  Id:	209691
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 8.08
+          delta_h -31.38 kJ
+          -gamma 0 0
+                    #                  Id:        209691
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Ag+ + Edta-4 + H+ = AgH(Edta)-2
-	log_k 15.21
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	209693
-		#        log K source:	SCD2.62
-		#      Delta H source:	SCD2.62
-		#T and ionic strength:	
+          log_k 15.21
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        209693
+                    #        log K source:        SCD2.62
+                    #      Delta H source:        SCD2.62
+                    #T and ionic strength:        
 Ni+2 + Edta-4 = Ni(Edta)-2
-	log_k 20.1
-	delta_h -30.9616 kJ
-	-gamma 0 0
-		#                  Id:	5409691
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 20.1
+          delta_h -30.9616 kJ
+          -gamma 0 0
+                    #                  Id:        5409691
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Ni+2 + Edta-4 + H+ = NiH(Edta)-
-	log_k 23.6
-	delta_h -38.4928 kJ
-	-gamma 0 0
-		#                  Id:	5409692
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 23.6
+          delta_h -38.4928 kJ
+          -gamma 0 0
+                    #                  Id:        5409692
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Ni+2 + Edta-4 + H2O = NiOH(Edta)-3 + H+
-	log_k 7.6
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	5409693
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 7.6
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        5409693
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Co+2 + Edta-4 = Co(Edta)-2
-	log_k 18.1657
-	delta_h -15 kJ
-	-gamma 0 0
-		#                  Id:	2009691
-		#        log K source:	NIST46.4
-		#      Delta H source:	NIST46.4
-		#T and ionic strength:	 0.10 25.0
+          log_k 18.1657
+          delta_h -15 kJ
+          -gamma 0 0
+                    #                  Id:        2009691
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        NIST46.4
+                    #T and ionic strength:         0.10 25.0
 Co+2 + Edta-4 + H+ = CoH(Edta)-
-	log_k 21.5946
-	delta_h -22.9 kJ
-	-gamma 0 0
-		#                  Id:	2009692
-		#        log K source:	NIST46.4
-		#      Delta H source:	NIST46.4
-		#T and ionic strength:	 0.10 25.0
+          log_k 21.5946
+          delta_h -22.9 kJ
+          -gamma 0 0
+                    #                  Id:        2009692
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        NIST46.4
+                    #T and ionic strength:         0.10 25.0
 Co+2 + Edta-4 + 2 H+ = CoH2(Edta)
-	log_k 23.4986
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	2009693
-		#        log K source:	NIST46.4
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	 1.00 25.0
+          log_k 23.4986
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        2009693
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:         1.00 25.0
 Co+3 + Edta-4 = Co(Edta)-
-	log_k 43.9735
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	2019691
-		#        log K source:	NIST46.4
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	 0.10 25.0
+          log_k 43.9735
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        2019691
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:         0.10 25.0
 Co+3 + Edta-4 + H+ = CoH(Edta)
-	log_k 47.168
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	2019692
-		#        log K source:	NIST46.4
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	 0.10 20.0
+          log_k 47.168
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        2019692
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:         0.10 20.0
 Fe+2 + Edta-4 = Fe(Edta)-2
-	log_k 16
-	delta_h -16.736 kJ
-	-gamma 0 0
-		#                  Id:	2809690
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 16
+          delta_h -16.736 kJ
+          -gamma 0 0
+                    #                  Id:        2809690
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Fe+2 + Edta-4 + H+ = FeH(Edta)-
-	log_k 19.06
-	delta_h -27.6144 kJ
-	-gamma 0 0
-		#                  Id:	2809691
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 19.06
+          delta_h -27.6144 kJ
+          -gamma 0 0
+                    #                  Id:        2809691
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Fe+2 + Edta-4 + H2O = FeOH(Edta)-3 + H+
-	log_k 6.5
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	2809692
-		#        log K source:	SCD2.62
-		#      Delta H source:	SCD2.62
-		#T and ionic strength:	
+          log_k 6.5
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        2809692
+                    #        log K source:        SCD2.62
+                    #      Delta H source:        SCD2.62
+                    #T and ionic strength:        
 Fe+2 + Edta-4 + 2 H2O = Fe(OH)2(Edta)-4 + 2 H+
-	log_k -4
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	2809693
-		#        log K source:	SCD2.62
-		#      Delta H source:	SCD2.62
-		#T and ionic strength:	
+          log_k -4
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        2809693
+                    #        log K source:        SCD2.62
+                    #      Delta H source:        SCD2.62
+                    #T and ionic strength:        
 Fe+3 + Edta-4 = Fe(Edta)-
-	log_k 27.7
-	delta_h -11.2968 kJ
-	-gamma 0 0
-		#                  Id:	2819690
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 27.7
+          delta_h -11.2968 kJ
+          -gamma 0 0
+                    #                  Id:        2819690
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Fe+3 + Edta-4 + H+ = FeH(Edta)
-	log_k 29.2
-	delta_h -11.7152 kJ
-	-gamma 0 0
-		#                  Id:	2819691
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 29.2
+          delta_h -11.7152 kJ
+          -gamma 0 0
+                    #                  Id:        2819691
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Fe+3 + Edta-4 + H2O = FeOH(Edta)-2 + H+
-	log_k 19.9
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	2819692
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 19.9
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        2819692
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Fe+3 + Edta-4 + 2 H2O = Fe(OH)2(Edta)-3 + 2 H+
-	log_k 9.85
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	2819693
-		#        log K source:	SCD2.62
-		#      Delta H source:	SCD2.62
-		#T and ionic strength:	
+          log_k 9.85
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        2819693
+                    #        log K source:        SCD2.62
+                    #      Delta H source:        SCD2.62
+                    #T and ionic strength:        
 Mn+2 + Edta-4 = Mn(Edta)-2
-	log_k 15.6
-	delta_h -19.2464 kJ
-	-gamma 0 0
-		#                  Id:	4709691
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 15.6
+          delta_h -19.2464 kJ
+          -gamma 0 0
+                    #                  Id:        4709691
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Mn+2 + Edta-4 + H+ = MnH(Edta)-
-	log_k 19.1
-	delta_h -24.2672 kJ
-	-gamma 0 0
-		#                  Id:	4709692
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 19.1
+          delta_h -24.2672 kJ
+          -gamma 0 0
+                    #                  Id:        4709692
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Cr+2 + Edta-4 = Cr(Edta)-2
-	log_k 15.3
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	2109691
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 15.3
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        2109691
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Cr+2 + Edta-4 + H+ = CrH(Edta)-
-	log_k 19.1
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	2109692
-		#        log K source:	SCD2.62
-		#      Delta H source:	SCD2.62
-		#T and ionic strength:	
+          log_k 19.1
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        2109692
+                    #        log K source:        SCD2.62
+                    #      Delta H source:        SCD2.62
+                    #T and ionic strength:        
 Cr(OH)2+ + Edta-4 + 2 H+ = Cr(Edta)- + 2 H2O
-	log_k 35.5
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	2119691
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 35.5
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        2119691
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Cr(OH)2+ + Edta-4 + 3 H+ = CrH(Edta) + 2 H2O
-	log_k 37.4
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	2119692
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 37.4
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        2119692
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Cr(OH)2+ + Edta-4 + H+ = CrOH(Edta)-2 + H2O
-	log_k 27.7
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	2119693
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 27.7
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        2119693
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Be+2 + Edta-4 = Be(Edta)-2
-	log_k 11.4157
-	delta_h 41 kJ
-	-gamma 0 0
-		#                  Id:	1109691
-		#        log K source:	NIST46.4
-		#      Delta H source:	NIST46.4
-		#T and ionic strength:	 0.10 25.0
+          log_k 11.4157
+          delta_h 41 kJ
+          -gamma 0 0
+                    #                  Id:        1109691
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        NIST46.4
+                    #T and ionic strength:         0.10 25.0
 Mg+2 + Edta-4 = Mg(Edta)-2
-	log_k 10.57
-	delta_h 13.8072 kJ
-	-gamma 0 0
-		#                  Id:	4609690
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 10.57
+          delta_h 13.8072 kJ
+          -gamma 0 0
+                    #                  Id:        4609690
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Mg+2 + Edta-4 + H+ = MgH(Edta)-
-	log_k 14.97
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	4609691
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 14.97
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        4609691
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Ca+2 + Edta-4 = Ca(Edta)-2
-	log_k 12.42
-	delta_h -25.5224 kJ
-	-gamma 0 0
-		#                  Id:	1509690
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 12.42
+          delta_h -25.5224 kJ
+          -gamma 0 0
+                    #                  Id:        1509690
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Ca+2 + Edta-4 + H+ = CaH(Edta)-
-	log_k 15.9
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	1509691
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 15.9
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        1509691
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Sr+2 + Edta-4 = Sr(Edta)-2
-	log_k 10.4357
-	delta_h -17 kJ
-	-gamma 0 0
-		#                  Id:	8009691
-		#        log K source:	NIST46.4
-		#      Delta H source:	NIST46.4
-		#T and ionic strength:	 0.10 25.0
+          log_k 10.4357
+          delta_h -17 kJ
+          -gamma 0 0
+                    #                  Id:        8009691
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        NIST46.4
+                    #T and ionic strength:         0.10 25.0
 Sr+2 + Edta-4 + H+ = SrH(Edta)-
-	log_k 14.7946
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	8009692
-		#        log K source:	NIST46.4
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	 0.10 20.0
+          log_k 14.7946
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        8009692
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:         0.10 20.0
 Ba+2 + Edta-4 = Ba(Edta)-2
-	log_k 7.72
-	delta_h -20.5016 kJ
-	-gamma 0 0
-		#                  Id:	1009691
-		#        log K source:	SCD2.62
-		#      Delta H source:	SCD2.62
-		#T and ionic strength:	
+          log_k 7.72
+          delta_h -20.5016 kJ
+          -gamma 0 0
+                    #                  Id:        1009691
+                    #        log K source:        SCD2.62
+                    #      Delta H source:        SCD2.62
+                    #T and ionic strength:        
 Na+ + Edta-4 = Na(Edta)-3
-	log_k 2.7
-	delta_h -5.8576 kJ
-	-gamma 0 0
-		#                  Id:	5009690
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 2.7
+          delta_h -5.8576 kJ
+          -gamma 0 0
+                    #                  Id:        5009690
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 K+ + Edta-4 = K(Edta)-3
-	log_k 1.7
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	4109690
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 1.7
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        4109690
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 H+ + Propionate- = H(Propionate)
-	log_k 4.874
-	delta_h 0.66 kJ
-	-gamma 0 0
-		#                  Id:	3309711
-		#        log K source:	NIST46.4
-		#      Delta H source:	NIST46.4
-		#T and ionic strength:	 0.00 25.0
+          log_k 4.874
+          delta_h 0.66 kJ
+          -gamma 0 0
+                    #                  Id:        3309711
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        NIST46.4
+                    #T and ionic strength:         0.00 25.0
 Pb+2 + Propionate- = Pb(Propionate)+
-	log_k 2.64
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	6009711
-		#        log K source:	NIST46.4
-		#      Delta H source:	SCD2.62
-		#T and ionic strength:	 0.00 35.0
+          log_k 2.64
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        6009711
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        SCD2.62
+                    #T and ionic strength:         0.00 35.0
 Pb+2 + 2 Propionate- = Pb(Propionate)2
-	log_k 3.1765
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	6009712
-		#        log K source:	NIST46.4
-		#      Delta H source:	SCD2.62
-		#T and ionic strength:	 2.00 25.0
+          log_k 3.1765
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        6009712
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        SCD2.62
+                    #T and ionic strength:         2.00 25.0
 Zn+2 + Propionate- = Zn(Propionate)+
-	log_k 1.4389
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	9509711
-		#        log K source:	NIST46.4
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	 0.10 25.0
+          log_k 1.4389
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        9509711
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:         0.10 25.0
 Zn+2 + 2 Propionate- = Zn(Propionate)2
-	log_k 1.842
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	9509712
-		#        log K source:	NIST46.4
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	 1.00 25.0
+          log_k 1.842
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        9509712
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:         1.00 25.0
 Cd+2 + Propionate- = Cd(Propionate)+
-	log_k 1.598
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	1609711
-		#        log K source:	NIST46.4
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	 1.00 25.0
+          log_k 1.598
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        1609711
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:         1.00 25.0
 Cd+2 + 2 Propionate- = Cd(Propionate)2
-	log_k 2.472
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	1609712
-		#        log K source:	NIST46.4
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	 1.00 25.0
+          log_k 2.472
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        1609712
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:         1.00 25.0
 Hg(OH)2 + 2 H+ + Propionate- = Hg(Propionate)+ + 2 H2O
-	log_k 10.594
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	3619711
-		#        log K source:	NIST46.4
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	 0.00 25.0
+          log_k 10.594
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        3619711
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:         0.00 25.0
 Cu+2 + Propionate- = Cu(Propionate)+
-	log_k 2.22
-	delta_h 4.1 kJ
-	-gamma 0 0
-		#                  Id:	2319711
-		#        log K source:	NIST46.4
-		#      Delta H source:	NIST46.4
-		#T and ionic strength:	 0.00 25.0
+          log_k 2.22
+          delta_h 4.1 kJ
+          -gamma 0 0
+                    #                  Id:        2319711
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        NIST46.4
+                    #T and ionic strength:         0.00 25.0
 Cu+2 + 2 Propionate- = Cu(Propionate)2
-	log_k 3.5
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	2319712
-		#        log K source:	NIST46.4
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	 0.00 25.0
+          log_k 3.5
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        2319712
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:         0.00 25.0
 Ni+2 + Propionate- = Ni(Propionate)+
-	log_k 0.908
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	5409711
-		#        log K source:	NIST46.4
-		#      Delta H source:	SCD2.62
-		#T and ionic strength:	 1.00 25.0
+          log_k 0.908
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        5409711
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        SCD2.62
+                    #T and ionic strength:         1.00 25.0
 Co+2 + Propionate- = Co(Propionate)+
-	log_k 0.671
-	delta_h 4.6 kJ
-	-gamma 0 0
-		#                  Id:	2009711
-		#        log K source:	NIST46.4
-		#      Delta H source:	NIST46.4
-		#T and ionic strength:	 2.00 25.0
+          log_k 0.671
+          delta_h 4.6 kJ
+          -gamma 0 0
+                    #                  Id:        2009711
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        NIST46.4
+                    #T and ionic strength:         2.00 25.0
 Co+2 + 2 Propionate- = Co(Propionate)2
-	log_k 0.5565
-	delta_h 16 kJ
-	-gamma 0 0
-		#                  Id:	2009712
-		#        log K source:	NIST46.4
-		#      Delta H source:	NIST46.4
-		#T and ionic strength:	 2.00 25.0
+          log_k 0.5565
+          delta_h 16 kJ
+          -gamma 0 0
+                    #                  Id:        2009712
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        NIST46.4
+                    #T and ionic strength:         2.00 25.0
 Fe+3 + Propionate- = Fe(Propionate)+2
-	log_k 4.012
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	2819711
-		#        log K source:	NIST46.4
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	 1.00 20.0
+          log_k 4.012
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        2819711
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:         1.00 20.0
 Cr(OH)2+ + 2 H+ + Propionate- = Cr(Propionate)+2 + 2 H2O
-	log_k 15.0773
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	2119711
-		#        log K source:	NIST46.4
-		#      Delta H source:	SCD2.62
-		#T and ionic strength:	 0.50 25.0
+          log_k 15.0773
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        2119711
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        SCD2.62
+                    #T and ionic strength:         0.50 25.0
 Cr(OH)2+ + 2 H+ + 2 Propionate- = Cr(Propionate)2+ + 2 H2O
-	log_k 17.9563
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	2119712
-		#        log K source:	NIST46.4
-		#      Delta H source:	SCD2.62
-		#T and ionic strength:	 0.50 25.0
+          log_k 17.9563
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        2119712
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        SCD2.62
+                    #T and ionic strength:         0.50 25.0
 Cr(OH)2+ + 2 H+ + 3 Propionate- = Cr(Propionate)3 + 2 H2O
-	log_k 20.8858
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	2119713
-		#        log K source:	NIST46.4
-		#      Delta H source:	SCD2.62
-		#T and ionic strength:	 0.50 25.0
+          log_k 20.8858
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        2119713
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        SCD2.62
+                    #T and ionic strength:         0.50 25.0
 Mg+2 + Propionate- = Mg(Propionate)+
-	log_k 0.9689
-	delta_h 4.2677 kJ
-	-gamma 0 0
-		#                  Id:	4609710
-		#        log K source:	NIST46.4
-		#      Delta H source:	SCD2.62
-		#T and ionic strength:	 0.10 25.0
+          log_k 0.9689
+          delta_h 4.2677 kJ
+          -gamma 0 0
+                    #                  Id:        4609710
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        SCD2.62
+                    #T and ionic strength:         0.10 25.0
 Ca+2 + Propionate- = Ca(Propionate)+
-	log_k 0.9289
-	delta_h 3.3472 kJ
-	-gamma 0 0
-		#                  Id:	1509710
-		#        log K source:	NIST46.4
-		#      Delta H source:	SCD2.62
-		#T and ionic strength:	 0.10 25.0
+          log_k 0.9289
+          delta_h 3.3472 kJ
+          -gamma 0 0
+                    #                  Id:        1509710
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        SCD2.62
+                    #T and ionic strength:         0.10 25.0
 Sr+2 + Propionate- = Sr(Propionate)+
-	log_k 0.8589
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	8009711
-		#        log K source:	NIST46.4
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	 0.10 25.0
+          log_k 0.8589
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        8009711
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:         0.10 25.0
 Ba+2 + Propionate- = Ba(Propionate)+
-	log_k 0.7689
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	1009711
-		#        log K source:	NIST46.4
-		#      Delta H source:	SCD2.62
-		#T and ionic strength:	 0.10 25.0
+          log_k 0.7689
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        1009711
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        SCD2.62
+                    #T and ionic strength:         0.10 25.0
 Ba+2 + 2 Propionate- = Ba(Propionate)2
-	log_k 0.9834
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	1009712
-		#        log K source:	NIST46.4
-		#      Delta H source:	SCD2.62
-		#T and ionic strength:	 0.10 25.0
+          log_k 0.9834
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        1009712
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        SCD2.62
+                    #T and ionic strength:         0.10 25.0
 H+ + Butyrate- = H(Butyrate)
-	log_k 4.819
-	delta_h 2.8 kJ
-	-gamma 0 0
-		#                  Id:	3309721
-		#        log K source:	NIST46.4
-		#      Delta H source:	NIST46.4
-		#T and ionic strength:	 0.00 25.0
+          log_k 4.819
+          delta_h 2.8 kJ
+          -gamma 0 0
+                    #                  Id:        3309721
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        NIST46.4
+                    #T and ionic strength:         0.00 25.0
 Pb+2 + Butyrate- = Pb(Butyrate)+
-	log_k 2.101
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	6009721
-		#        log K source:	NIST46.4
-		#      Delta H source:	SCD2.62
-		#T and ionic strength:	 2.00 25.0
+          log_k 2.101
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        6009721
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        SCD2.62
+                    #T and ionic strength:         2.00 25.0
 Zn+2 + Butyrate- = Zn(Butyrate)+
-	log_k 1.4289
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	9509721
-		#        log K source:	NIST46.4
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	 0.10 25.0
+          log_k 1.4289
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        9509721
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:         0.10 25.0
 Hg(OH)2 + 2 H+ + Butyrate- = Hg(Butyrate)+ + 2 H2O
-	log_k 10.3529
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	3619721
-		#        log K source:	NIST46.4
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	 0.10 25.0
+          log_k 10.3529
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        3619721
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:         0.10 25.0
 Cu+2 + Butyrate- = Cu(Butyrate)+
-	log_k 2.14
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	2319721
-		#        log K source:	NIST46.4
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	 0.00 25.0
+          log_k 2.14
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        2319721
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:         0.00 25.0
 Ni+2 + Butyrate- = Ni(Butyrate)+
-	log_k 0.691
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	5409721
-		#        log K source:	NIST46.4
-		#      Delta H source:	SCD2.62
-		#T and ionic strength:	 2.00 25.0
+          log_k 0.691
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        5409721
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        SCD2.62
+                    #T and ionic strength:         2.00 25.0
 Co+2 + Butyrate- = Co(Butyrate)+
-	log_k 0.591
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	2009721
-		#        log K source:	NIST46.4
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	 2.00 25.0
+          log_k 0.591
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        2009721
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:         2.00 25.0
 Co+2 + 2 Butyrate- = Co(Butyrate)2
-	log_k 0.7765
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	2009722
-		#        log K source:	NIST46.4
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	 2.00 25.0
+          log_k 0.7765
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        2009722
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:         2.00 25.0
 Mg+2 + Butyrate- = Mg(Butyrate)+
-	log_k 0.9589
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	4609720
-		#        log K source:	NIST46.4
-		#      Delta H source:	SCD2.62
-		#T and ionic strength:	 0.10 25.0
+          log_k 0.9589
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        4609720
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        SCD2.62
+                    #T and ionic strength:         0.10 25.0
 Ca+2 + Butyrate- = Ca(Butyrate)+
-	log_k 0.9389
-	delta_h 3.3472 kJ
-	-gamma 0 0
-		#                  Id:	1509720
-		#        log K source:	NIST46.4
-		#      Delta H source:	SCD2.62
-		#T and ionic strength:	 0.10 25.0
+          log_k 0.9389
+          delta_h 3.3472 kJ
+          -gamma 0 0
+                    #                  Id:        1509720
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        SCD2.62
+                    #T and ionic strength:         0.10 25.0
 Sr+2 + Butyrate- = Sr(Butyrate)+
-	log_k 0.7889
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	8009721
-		#        log K source:	NIST46.4
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	 0.10 25.0
+          log_k 0.7889
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        8009721
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:         0.10 25.0
 Ba+2 + Butyrate- = Ba(Butyrate)+
-	log_k 0.7389
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	1009721
-		#        log K source:	NIST46.4
-		#      Delta H source:	SCD2.62
-		#T and ionic strength:	 0.10 25.0
+          log_k 0.7389
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        1009721
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        SCD2.62
+                    #T and ionic strength:         0.10 25.0
 Ba+2 + 2 Butyrate- = Ba(Butyrate)2
-	log_k 0.88
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	1009722
-		#        log K source:	SCD2.62
-		#      Delta H source:	SCD2.62
-		#T and ionic strength:	
+          log_k 0.88
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        1009722
+                    #        log K source:        SCD2.62
+                    #      Delta H source:        SCD2.62
+                    #T and ionic strength:        
 H+ + Isobutyrate- = H(Isobutyrate)
-	log_k 4.849
-	delta_h 3.2217 kJ
-	-gamma 0 0
-		#                  Id:	3309731
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 4.849
+          delta_h 3.2217 kJ
+          -gamma 0 0
+                    #                  Id:        3309731
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Zn+2 + Isobutyrate- = Zn(Isobutyrate)+
-	log_k 1.44
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	9509731
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 1.44
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        9509731
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Cu+2 + Isobutyrate- = Cu(Isobutyrate)+
-	log_k 2.17
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	2319731
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 2.17
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        2319731
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Cu+2 + 2 Isobutyrate- = Cu(Isobutyrate)2
-	log_k 3.3
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	2319732
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 3.3
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        2319732
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Fe+3 + Isobutyrate- = Fe(Isobutyrate)+2
-	log_k 4.2
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	2819731
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 4.2
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        2819731
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Ca+2 + Isobutyrate- = Ca(Isobutyrate)+
-	log_k 0.51
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	1509731
-		#        log K source:	SCD2.62
-		#      Delta H source:	SCD2.62
-		#T and ionic strength:	
+          log_k 0.51
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        1509731
+                    #        log K source:        SCD2.62
+                    #      Delta H source:        SCD2.62
+                    #T and ionic strength:        
 H+ + Two_picoline = H(Two_picoline)+
-	log_k 5.95
-	delta_h -25.5224 kJ
-	-gamma 0 0
-		#                  Id:	3309801
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 5.95
+          delta_h -25.5224 kJ
+          -gamma 0 0
+                    #                  Id:        3309801
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Cu+2 + Two_picoline = Cu(Two_picoline)+2
-	log_k 1.3
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	2319801
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 1.3
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        2319801
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Cu+2 + 2 Two_picoline = Cu(Two_picoline)2+2
-	log_k 2.8
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	2319802
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 2.8
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        2319802
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Cu+ + Two_picoline = Cu(Two_picoline)+
-	log_k 5.4
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	2309801
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 5.4
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        2309801
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Cu+ + 2 Two_picoline = Cu(Two_picoline)2+
-	log_k 7.65
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	2309802
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 7.65
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        2309802
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Cu+ + 3 Two_picoline = Cu(Two_picoline)3+
-	log_k 8.5
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	2309803
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 8.5
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        2309803
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Ag+ + Two_picoline = Ag(Two_picoline)+
-	log_k 2.32
-	delta_h -24.2672 kJ
-	-gamma 0 0
-		#                  Id:	209801
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 2.32
+          delta_h -24.2672 kJ
+          -gamma 0 0
+                    #                  Id:        209801
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Ag+ + 2 Two_picoline = Ag(Two_picoline)2+
-	log_k 4.68
-	delta_h -42.6768 kJ
-	-gamma 0 0
-		#                  Id:	209802
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 4.68
+          delta_h -42.6768 kJ
+          -gamma 0 0
+                    #                  Id:        209802
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Ni+2 + Two_picoline = Ni(Two_picoline)+2
-	log_k 0.4
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	5409801
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 0.4
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        5409801
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 H+ + Three_picoline = H(Three_picoline)+
-	log_k 5.7
-	delta_h -23.8488 kJ
-	-gamma 0 0
-		#                  Id:	3309811
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 5.7
+          delta_h -23.8488 kJ
+          -gamma 0 0
+                    #                  Id:        3309811
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Zn+2 + Three_picoline = Zn(Three_picoline)+2
-	log_k 1
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	9509811
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 1
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        9509811
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Zn+2 + 2 Three_picoline = Zn(Three_picoline)2+2
-	log_k 2.1
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	9509812
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 2.1
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        9509812
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Zn+2 + 3 Three_picoline = Zn(Three_picoline)3+2
-	log_k 2.6
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	9509813
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 2.6
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        9509813
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Zn+2 + 4 Three_picoline = Zn(Three_picoline)4+2
-	log_k 3.7
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	9509814
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 3.7
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        9509814
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Cd+2 + Three_picoline = Cd(Three_picoline)+2
-	log_k 1.42
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	1609811
-		#        log K source:	SCD2.62
-		#      Delta H source:	SCD2.62
-		#T and ionic strength:	
+          log_k 1.42
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        1609811
+                    #        log K source:        SCD2.62
+                    #      Delta H source:        SCD2.62
+                    #T and ionic strength:        
 Cd+2 + 2 Three_picoline = Cd(Three_picoline)2+2
-	log_k 2.27
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	1609812
-		#        log K source:	SCD2.62
-		#      Delta H source:	SCD2.62
-		#T and ionic strength:	
+          log_k 2.27
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        1609812
+                    #        log K source:        SCD2.62
+                    #      Delta H source:        SCD2.62
+                    #T and ionic strength:        
 Cd+2 + 3 Three_picoline = Cd(Three_picoline)3+2
-	log_k 3.6
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	1609813
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 3.6
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        1609813
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Cd+2 + 4 Three_picoline = Cd(Three_picoline)4+2
-	log_k 4
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	1609814
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 4
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        1609814
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Cu+ + Three_picoline = Cu(Three_picoline)+
-	log_k 5.6
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	2309811
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 5.6
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        2309811
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Cu+ + 2 Three_picoline = Cu(Three_picoline)2+
-	log_k 7.78
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	2309812
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 7.78
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        2309812
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Cu+ + 3 Three_picoline = Cu(Three_picoline)3+
-	log_k 8.6
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	2309813
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 8.6
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        2309813
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Cu+ + 4 Three_picoline = Cu(Three_picoline)4+
-	log_k 9
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	2309814
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 9
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        2309814
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Cu+2 + Three_picoline = Cu(Three_picoline)+2
-	log_k 2.77
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	2319811
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 2.77
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        2319811
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Cu+2 + 2 Three_picoline = Cu(Three_picoline)2+2
-	log_k 4.8
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	2319812
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 4.8
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        2319812
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Cu+2 + 3 Three_picoline = Cu(Three_picoline)3+2
-	log_k 6.3
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	2319813
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 6.3
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        2319813
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Cu+2 + 4 Three_picoline = Cu(Three_picoline)4+2
-	log_k 7.2
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	2319814
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 7.2
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        2319814
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Ag+ + Three_picoline = Ag(Three_picoline)+
-	log_k 2.2
-	delta_h -21.7568 kJ
-	-gamma 0 0
-		#                  Id:	209811
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 2.2
+          delta_h -21.7568 kJ
+          -gamma 0 0
+                    #                  Id:        209811
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Ag+ + 2 Three_picoline = Ag(Three_picoline)2+
-	log_k 4.46
-	delta_h -49.7896 kJ
-	-gamma 0 0
-		#                  Id:	209812
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 4.46
+          delta_h -49.7896 kJ
+          -gamma 0 0
+                    #                  Id:        209812
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Ni+2 + Three_picoline = Ni(Three_picoline)+2
-	log_k 1.87
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	5409811
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 1.87
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        5409811
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Ni+2 + 2 Three_picoline = Ni(Three_picoline)2+2
-	log_k 3.3
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	5409812
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 3.3
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        5409812
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Ni+2 + 3 Three_picoline = Ni(Three_picoline)3+2
-	log_k 4.1
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	5409813
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 4.1
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        5409813
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Ni+2 + 4 Three_picoline = Ni(Three_picoline)4+2
-	log_k 4.6
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	5409814
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 4.6
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        5409814
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Co+2 + Three_picoline = Co(Three_picoline)+2
-	log_k 1.4
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	2009811
-		#        log K source:	NIST46.4
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	 0.50 25.0
+          log_k 1.4
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        2009811
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:         0.50 25.0
 Co+2 + 2 Three_picoline = Co(Three_picoline)2+2
-	log_k 2.2
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	2009812
-		#        log K source:	NIST46.4
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	 0.50 25.0
+          log_k 2.2
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        2009812
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:         0.50 25.0
 Co+2 + 3 Three_picoline = Co(Three_picoline)3+2
-	log_k 2.5
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	2009813
-		#        log K source:	NIST46.4
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	 0.50 25.0
+          log_k 2.5
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        2009813
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:         0.50 25.0
 H+ + Four_picoline = H(Four_picoline)+
-	log_k 6.03
-	delta_h -25.3132 kJ
-	-gamma 0 0
-		#                  Id:	3309821
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 6.03
+          delta_h -25.3132 kJ
+          -gamma 0 0
+                    #                  Id:        3309821
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Zn+2 + Four_picoline = Zn(Four_picoline)+2
-	log_k 1.4
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	9509821
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 1.4
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        9509821
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Zn+2 + 2 Four_picoline = Zn(Four_picoline)2+2
-	log_k 2.11
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	9509822
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 2.11
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        9509822
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Zn+2 + 3 Four_picoline = Zn(Four_picoline)3+2
-	log_k 2.85
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	9509823
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 2.85
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        9509823
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Cd+2 + Four_picoline = Cd(Four_picoline)+2
-	log_k 1.59
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	1609821
-		#        log K source:	SCD2.62
-		#      Delta H source:	SCD2.62
-		#T and ionic strength:	
+          log_k 1.59
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        1609821
+                    #        log K source:        SCD2.62
+                    #      Delta H source:        SCD2.62
+                    #T and ionic strength:        
 Cd+2 + 2 Four_picoline = Cd(Four_picoline)2+2
-	log_k 2.4
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	1609822
-		#        log K source:	SCD2.62
-		#      Delta H source:	SCD2.62
-		#T and ionic strength:	
+          log_k 2.4
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        1609822
+                    #        log K source:        SCD2.62
+                    #      Delta H source:        SCD2.62
+                    #T and ionic strength:        
 Cd+2 + 3 Four_picoline = Cd(Four_picoline)3+2
-	log_k 3.18
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	1609823
-		#        log K source:	SCD2.62
-		#      Delta H source:	SCD2.62
-		#T and ionic strength:	
+          log_k 3.18
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        1609823
+                    #        log K source:        SCD2.62
+                    #      Delta H source:        SCD2.62
+                    #T and ionic strength:        
 Cd+2 + 4 Four_picoline = Cd(Four_picoline)4+2
-	log_k 4
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	1609824
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 4
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        1609824
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Cu+ + Four_picoline = Cu(Four_picoline)+
-	log_k 5.65
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	2309821
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 5.65
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        2309821
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Cu+ + 2 Four_picoline = Cu(Four_picoline)2+
-	log_k 8.2
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	2309822
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 8.2
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        2309822
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Cu+ + 3 Four_picoline = Cu(Four_picoline)3+
-	log_k 8.8
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	2309823
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 8.8
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        2309823
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Cu+ + 4 Four_picoline = Cu(Four_picoline)4+
-	log_k 9.2
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	2309824
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 9.2
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        2309824
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Cu+2 + Four_picoline = Cu(Four_picoline)+2
-	log_k 2.88
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	2319821
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 2.88
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        2319821
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Cu+2 + 2 Four_picoline = Cu(Four_picoline)2+2
-	log_k 5.16
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	2319822
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 5.16
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        2319822
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Cu+2 + 3 Four_picoline = Cu(Four_picoline)3+2
-	log_k 6.77
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	2319823
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 6.77
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        2319823
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Cu+2 + 4 Four_picoline = Cu(Four_picoline)4+2
-	log_k 8.08
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	2319824
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 8.08
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        2319824
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Cu+2 + 5 Four_picoline = Cu(Four_picoline)5+2
-	log_k 8.3
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	2319825
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 8.3
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        2319825
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Ag+ + Four_picoline = Ag(Four_picoline)+
-	log_k 2.03
-	delta_h -25.5224 kJ
-	-gamma 0 0
-		#                  Id:	209821
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 2.03
+          delta_h -25.5224 kJ
+          -gamma 0 0
+                    #                  Id:        209821
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Ag+ + 2 Four_picoline = Ag(Four_picoline)2+
-	log_k 4.39
-	delta_h -53.5552 kJ
-	-gamma 0 0
-		#                  Id:	209822
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 4.39
+          delta_h -53.5552 kJ
+          -gamma 0 0
+                    #                  Id:        209822
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Ni+2 + Four_picoline = Ni(Four_picoline)+2
-	log_k 2.11
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	5409821
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 2.11
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        5409821
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Ni+2 + 2 Four_picoline = Ni(Four_picoline)2+2
-	log_k 3.59
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	5409822
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 3.59
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        5409822
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Ni+2 + 3 Four_picoline = Ni(Four_picoline)3+2
-	log_k 4.34
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	5409823
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 4.34
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        5409823
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Ni+2 + 4 Four_picoline = Ni(Four_picoline)4+2
-	log_k 4.7
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	5409824
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 4.7
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        5409824
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Co+2 + Four_picoline = Co(Four_picoline)+2
-	log_k 1.56
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	2009821
-		#        log K source:	NIST46.4
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	 0.50 25.0
+          log_k 1.56
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        2009821
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:         0.50 25.0
 Co+2 + 2 Four_picoline = Co(Four_picoline)2+2
-	log_k 2.51
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	2009822
-		#        log K source:	NIST46.4
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	 0.50 25.0
+          log_k 2.51
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        2009822
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:         0.50 25.0
 Co+2 + 3 Four_picoline = Co(Four_picoline)3+2
-	log_k 2.94
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	2009823
-		#        log K source:	NIST46.4
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	 0.50 25.0
+          log_k 2.94
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        2009823
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:         0.50 25.0
 Co+2 + 4 Four_picoline = Co(Four_picoline)4+2
-	log_k 3.17
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	2009824
-		#        log K source:	NIST46.4
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	 0.50 25.0
+          log_k 3.17
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        2009824
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:         0.50 25.0
 H+ + Formate- = H(Formate)
-	log_k 3.745
-	delta_h 0.1674 kJ
-	-gamma 0 0
-		#                  Id:	3309831
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 3.745
+          delta_h 0.1674 kJ
+          -gamma 0 0
+                    #                  Id:        3309831
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Pb+2 + Formate- = Pb(Formate)+
-	log_k 2.2
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	6009831
-		#        log K source:	SCD2.62
-		#      Delta H source:	SCD2.62
-		#T and ionic strength:	
+          log_k 2.2
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        6009831
+                    #        log K source:        SCD2.62
+                    #      Delta H source:        SCD2.62
+                    #T and ionic strength:        
 Zn+2 + Formate- = Zn(Formate)+
-	log_k 1.44
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	9509831
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 1.44
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        9509831
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Cd+2 + Formate- = Cd(Formate)+
-	log_k 1.7
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	1609831
-		#        log K source:	SCD2.62
-		#      Delta H source:	SCD2.62
-		#T and ionic strength:	
+          log_k 1.7
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        1609831
+                    #        log K source:        SCD2.62
+                    #      Delta H source:        SCD2.62
+                    #T and ionic strength:        
 Hg(OH)2 + Formate- + 2 H+ = Hg(Formate)+ + 2 H2O
-	log_k 9.6
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	3619831
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 9.6
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        3619831
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Cu+2 + Formate- = Cu(Formate)+
-	log_k 2
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	2319831
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 2
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        2319831
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Ni+2 + Formate- = Ni(Formate)+
-	log_k 1.22
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	5409831
-		#        log K source:	SCD2.62
-		#      Delta H source:	SCD2.62
-		#T and ionic strength:	
+          log_k 1.22
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        5409831
+                    #        log K source:        SCD2.62
+                    #      Delta H source:        SCD2.62
+                    #T and ionic strength:        
 Co+2 + Formate- = Co(Formate)+
-	log_k 1.209
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	2009831
-		#        log K source:	NIST46.4
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	 0.50 30.0
+          log_k 1.209
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        2009831
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:         0.50 30.0
 Co+2 + 2 Formate- = Co(Formate)2
-	log_k 1.1365
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	2009832
-		#        log K source:	NIST46.4
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	 2.00 25.0
+          log_k 1.1365
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        2009832
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:         2.00 25.0
 Cr+2 + Formate- = Cr(Formate)+
-	log_k 1.07
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	2109831
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 1.07
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        2109831
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Mg+2 + Formate- = Mg(Formate)+
-	log_k 1.43
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	4609831
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 1.43
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        4609831
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Ca+2 + Formate- = Ca(Formate)+
-	log_k 1.43
-	delta_h 4.184 kJ
-	-gamma 0 0
-		#                  Id:	1509831
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 1.43
+          delta_h 4.184 kJ
+          -gamma 0 0
+                    #                  Id:        1509831
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Sr+2 + Formate- = Sr(Formate)+
-	log_k 1.39
-	delta_h 4 kJ
-	-gamma 0 0
-		#                  Id:	8009831
-		#        log K source:	NIST46.4
-		#      Delta H source:	NIST46.4
-		#T and ionic strength:	 0.00 25.0
+          log_k 1.39
+          delta_h 4 kJ
+          -gamma 0 0
+                    #                  Id:        8009831
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        NIST46.4
+                    #T and ionic strength:         0.00 25.0
 Ba+2 + Formate- = Ba(Formate)+
-	log_k 1.38
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	1009831
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 1.38
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        1009831
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 H+ + Isovalerate- = H(Isovalerate)
-	log_k 4.781
-	delta_h 4.5606 kJ
-	-gamma 0 0
-		#                  Id:	3309841
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 4.781
+          delta_h 4.5606 kJ
+          -gamma 0 0
+                    #                  Id:        3309841
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Zn+2 + Isovalerate- = Zn(Isovalerate)+
-	log_k 1.39
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	9509841
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 1.39
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        9509841
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Cu+2 + Isovalerate- = Cu(Isovalerate)+
-	log_k 2.08
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	2319841
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 2.08
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        2319841
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Ca+2 + Isovalerate- = Ca(Isovalerate)+
-	log_k 0.2
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	1509841
-		#        log K source:	SCD2.62
-		#      Delta H source:	SCD2.62
-		#T and ionic strength:	
+          log_k 0.2
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        1509841
+                    #        log K source:        SCD2.62
+                    #      Delta H source:        SCD2.62
+                    #T and ionic strength:        
 H+ + Valerate- = H(Valerate)
-	log_k 4.843
-	delta_h 2.887 kJ
-	-gamma 0 0
-		#                  Id:	3309851
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 4.843
+          delta_h 2.887 kJ
+          -gamma 0 0
+                    #                  Id:        3309851
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Cu+2 + Valerate- = Cu(Valerate)+
-	log_k 2.12
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	2319851
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 2.12
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        2319851
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Ca+2 + Valerate- = Ca(Valerate)+
-	log_k 0.3
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	1509851
-		#        log K source:	SCD2.62
-		#      Delta H source:	SCD2.62
-		#T and ionic strength:	
+          log_k 0.3
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        1509851
+                    #        log K source:        SCD2.62
+                    #      Delta H source:        SCD2.62
+                    #T and ionic strength:        
 Ba+2 + Valerate- = Ba(Valerate)+
-	log_k -0.2
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	1009851
-		#        log K source:	SCD2.62
-		#      Delta H source:	SCD2.62
-		#T and ionic strength:	
+          log_k -0.2
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        1009851
+                    #        log K source:        SCD2.62
+                    #      Delta H source:        SCD2.62
+                    #T and ionic strength:        
 H+ + Acetate- = H(Acetate)
-	log_k 4.757
-	delta_h 0.41 kJ
-	-gamma 0 0
-		#                  Id:	3309921
-		#        log K source:	NIST46.4
-		#      Delta H source:	NIST46.4
-		#T and ionic strength:	 0.00 25.0
+          log_k 4.757
+          delta_h 0.41 kJ
+          -gamma 0 0
+                    #                  Id:        3309921
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        NIST46.4
+                    #T and ionic strength:         0.00 25.0
 Sn(OH)2 + 2 H+ + Acetate- = Sn(Acetate)+ + 2 H2O
-	log_k 10.0213
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	7909921
-		#        log K source:	NIST46.4
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	 3.00 25.0
+          log_k 10.0213
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        7909921
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:         3.00 25.0
 Sn(OH)2 + 2 H+ + 2 Acetate- = Sn(Acetate)2 + 2 H2O
-	log_k 12.32
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	7909922
-		#        log K source:	NIST46.4
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	 3.00 25.0
+          log_k 12.32
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        7909922
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:         3.00 25.0
 Sn(OH)2 + 2 H+ + 3 Acetate- = Sn(Acetate)3- + 2 H2O
-	log_k 13.55
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	7909923
-		#        log K source:	NIST46.4
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	 3.00 25.0
+          log_k 13.55
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        7909923
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:         3.00 25.0
 Pb+2 + Acetate- = Pb(Acetate)+
-	log_k 2.68
-	delta_h -0.4 kJ
-	-gamma 0 0
-		#                  Id:	6009921
-		#        log K source:	NIST46.4
-		#      Delta H source:	NIST46.4
-		#T and ionic strength:	 0.00 25.0
+          log_k 2.68
+          delta_h -0.4 kJ
+          -gamma 0 0
+                    #                  Id:        6009921
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        NIST46.4
+                    #T and ionic strength:         0.00 25.0
 Pb+2 + 2 Acetate- = Pb(Acetate)2
-	log_k 4.08
-	delta_h -0.8 kJ
-	-gamma 0 0
-		#                  Id:	6009922
-		#        log K source:	NIST46.4
-		#      Delta H source:	NIST46.4
-		#T and ionic strength:	 0.00 25.0
+          log_k 4.08
+          delta_h -0.8 kJ
+          -gamma 0 0
+                    #                  Id:        6009922
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        NIST46.4
+                    #T and ionic strength:         0.00 25.0
 Tl+ + Acetate- = Tl(Acetate)
-	log_k -0.11
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	8709921
-		#        log K source:	NIST46.4
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	 0.00 25.0
+          log_k -0.11
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        8709921
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:         0.00 25.0
 Zn+2 + Acetate- = Zn(Acetate)+
-	log_k 1.58
-	delta_h 8.3 kJ
-	-gamma 0 0
-		#                  Id:	9509921
-		#        log K source:	NIST46.4
-		#      Delta H source:	NIST46.4
-		#T and ionic strength:	 0.00 25.0
+          log_k 1.58
+          delta_h 8.3 kJ
+          -gamma 0 0
+                    #                  Id:        9509921
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        NIST46.4
+                    #T and ionic strength:         0.00 25.0
 Zn+2 + 2 Acetate- = Zn(Acetate)2
-	log_k 2.6434
-	delta_h 22 kJ
-	-gamma 0 0
-		#                  Id:	9509922
-		#        log K source:	NIST46.4
-		#      Delta H source:	NIST46.4
-		#T and ionic strength:	 0.10 25.0
+          log_k 2.6434
+          delta_h 22 kJ
+          -gamma 0 0
+                    #                  Id:        9509922
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        NIST46.4
+                    #T and ionic strength:         0.10 25.0
 Cd+2 + Acetate- = Cd(Acetate)+
-	log_k 1.93
-	delta_h 9.6 kJ
-	-gamma 0 0
-		#                  Id:	1609921
-		#        log K source:	NIST46.4
-		#      Delta H source:	NIST46.4
-		#T and ionic strength:	 0.00 25.0
+          log_k 1.93
+          delta_h 9.6 kJ
+          -gamma 0 0
+                    #                  Id:        1609921
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        NIST46.4
+                    #T and ionic strength:         0.00 25.0
 Cd+2 + 2 Acetate- = Cd(Acetate)2
-	log_k 2.86
-	delta_h 15 kJ
-	-gamma 0 0
-		#                  Id:	1609922
-		#        log K source:	NIST46.4
-		#      Delta H source:	NIST46.4
-		#T and ionic strength:	 0.00 25.0
+          log_k 2.86
+          delta_h 15 kJ
+          -gamma 0 0
+                    #                  Id:        1609922
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        NIST46.4
+                    #T and ionic strength:         0.00 25.0
 Hg(OH)2 + 2 H+ + Acetate- = Hg(Acetate)+ + 2 H2O
-	log_k 10.494
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	3619920
-		#        log K source:	NIST46.4
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	 0.00 25.0
+          log_k 10.494
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        3619920
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:         0.00 25.0
 Hg(OH)2 + 2 H+ + 2 Acetate- = Hg(Acetate)2 + 2 H2O
-	log_k 13.83
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	3619921
-		#        log K source:	NIST46.4
-		#      Delta H source:	SCD2.62
-		#T and ionic strength:	 3.00 25.0
+          log_k 13.83
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        3619921
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        SCD2.62
+                    #T and ionic strength:         3.00 25.0
 Cu+2 + Acetate- = Cu(Acetate)+
-	log_k 2.21
-	delta_h 7.1 kJ
-	-gamma 0 0
-		#                  Id:	2319921
-		#        log K source:	NIST46.4
-		#      Delta H source:	NIST46.4
-		#T and ionic strength:	 0.00 25.0
+          log_k 2.21
+          delta_h 7.1 kJ
+          -gamma 0 0
+                    #                  Id:        2319921
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        NIST46.4
+                    #T and ionic strength:         0.00 25.0
 Cu+2 + 2 Acetate- = Cu(Acetate)2
-	log_k 3.4
-	delta_h 12 kJ
-	-gamma 0 0
-		#                  Id:	2319922
-		#        log K source:	NIST46.4
-		#      Delta H source:	NIST46.4
-		#T and ionic strength:	 0.00 25.0
+          log_k 3.4
+          delta_h 12 kJ
+          -gamma 0 0
+                    #                  Id:        2319922
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        NIST46.4
+                    #T and ionic strength:         0.00 25.0
 Cu+2 + 3 Acetate- = Cu(Acetate)3-
-	log_k 3.9434
-	delta_h 6.2 kJ
-	-gamma 0 0
-		#                  Id:	2319923
-		#        log K source:	NIST46.4
-		#      Delta H source:	NIST46.4
-		#T and ionic strength:	 0.10 25.0
+          log_k 3.9434
+          delta_h 6.2 kJ
+          -gamma 0 0
+                    #                  Id:        2319923
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        NIST46.4
+                    #T and ionic strength:         0.10 25.0
 Ag+ + Acetate- = Ag(Acetate)
-	log_k 0.73
-	delta_h 3 kJ
-	-gamma 0 0
-		#                  Id:	209921
-		#        log K source:	NIST46.4
-		#      Delta H source:	NIST46.4
-		#T and ionic strength:	 0.00 25.0
+          log_k 0.73
+          delta_h 3 kJ
+          -gamma 0 0
+                    #                  Id:        209921
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        NIST46.4
+                    #T and ionic strength:         0.00 25.0
 Ag+ + 2 Acetate- = Ag(Acetate)2-
-	log_k 0.64
-	delta_h 3 kJ
-	-gamma 0 0
-		#                  Id:	209922
-		#        log K source:	NIST46.4
-		#      Delta H source:	NIST46.4
-		#T and ionic strength:	 0.00 25.0
+          log_k 0.64
+          delta_h 3 kJ
+          -gamma 0 0
+                    #                  Id:        209922
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        NIST46.4
+                    #T and ionic strength:         0.00 25.0
 Ni+2 + Acetate- = Ni(Acetate)+
-	log_k 1.37
-	delta_h 8.7 kJ
-	-gamma 0 0
-		#                  Id:	5409921
-		#        log K source:	NIST46.4
-		#      Delta H source:	NIST46.4
-		#T and ionic strength:	 0.00 25.0
+          log_k 1.37
+          delta_h 8.7 kJ
+          -gamma 0 0
+                    #                  Id:        5409921
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        NIST46.4
+                    #T and ionic strength:         0.00 25.0
 Ni+2 + 2 Acetate- = Ni(Acetate)2
-	log_k 2.1
-	delta_h 10 kJ
-	-gamma 0 0
-		#                  Id:	5409922
-		#        log K source:	NIST46.4
-		#      Delta H source:	NIST46.4
-		#T and ionic strength:	 0.00 25.0
+          log_k 2.1
+          delta_h 10 kJ
+          -gamma 0 0
+                    #                  Id:        5409922
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        NIST46.4
+                    #T and ionic strength:         0.00 25.0
 Co+2 + Acetate- = Co(Acetate)+
-	log_k 1.38
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	2009921
-		#        log K source:	NIST46.4
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	 0.00 25.0
+          log_k 1.38
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        2009921
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:         0.00 25.0
 Co+2 + 2 Acetate- = Co(Acetate)2
-	log_k 0.7565
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	2009922
-		#        log K source:	NIST46.4
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	 2.00 25.0
+          log_k 0.7565
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        2009922
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:         2.00 25.0
 Fe+2 + Acetate- = Fe(Acetate)+
-	log_k 1.4
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	2809920
-		#        log K source:	NIST46.4
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	 0.00 25.0
+          log_k 1.4
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        2809920
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:         0.00 25.0
 Fe+3 + Acetate- = Fe(Acetate)+2
-	log_k 4.0234
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	2819920
-		#        log K source:	NIST46.4
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	 0.10 20.0
+          log_k 4.0234
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        2819920
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:         0.10 20.0
 Fe+3 + 2 Acetate- = Fe(Acetate)2+
-	log_k 7.5723
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	2819921
-		#        log K source:	NIST46.4
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	 0.10 20.0
+          log_k 7.5723
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        2819921
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:         0.10 20.0
 Fe+3 + 3 Acetate- = Fe(Acetate)3
-	log_k 9.5867
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	2819922
-		#        log K source:	NIST46.4
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	 0.10 20.0
+          log_k 9.5867
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        2819922
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:         0.10 20.0
 Mn+2 + Acetate- = Mn(Acetate)+
-	log_k 1.4
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	4709920
-		#        log K source:	NIST46.4
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	 0.00 25.0
+          log_k 1.4
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        4709920
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:         0.00 25.0
 Cr+2 + Acetate- = Cr(Acetate)+
-	log_k 1.8
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	2109921
-		#        log K source:	NIST46.4
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	 0.00 25.0
+          log_k 1.8
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        2109921
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:         0.00 25.0
 Cr+2 + 2 Acetate- = Cr(Acetate)2
-	log_k 2.92
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	2109922
-		#        log K source:	NIST46.4
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	 0.00 25.0
+          log_k 2.92
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        2109922
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:         0.00 25.0
 Cr(OH)2+ + 2 H+ + Acetate- = Cr(Acetate)+2 + 2 H2O
-	log_k 15.0073
-	delta_h -125.62 kJ
-	-gamma 0 0
-		#                  Id:	2119921
-		#        log K source:	NIST46.4
-		#      Delta H source:	NIST46.4
-		#T and ionic strength:	 0.50 25.0
+          log_k 15.0073
+          delta_h -125.62 kJ
+          -gamma 0 0
+                    #                  Id:        2119921
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        NIST46.4
+                    #T and ionic strength:         0.50 25.0
 Cr(OH)2+ + 2 H+ + 2 Acetate- = Cr(Acetate)2+ + 2 H2O
-	log_k 17.9963
-	delta_h -117.62 kJ
-	-gamma 0 0
-		#                  Id:	2119922
-		#        log K source:	NIST46.4
-		#      Delta H source:	NIST46.4
-		#T and ionic strength:	 0.50 25.0
+          log_k 17.9963
+          delta_h -117.62 kJ
+          -gamma 0 0
+                    #                  Id:        2119922
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        NIST46.4
+                    #T and ionic strength:         0.50 25.0
 Cr(OH)2+ + 2 H+ + 3 Acetate- = Cr(Acetate)3 + 2 H2O
-	log_k 20.7858
-	delta_h -96.62 kJ
-	-gamma 0 0
-		#                  Id:	2119923
-		#        log K source:	NIST46.4
-		#      Delta H source:	NIST46.4
-		#T and ionic strength:	 0.50 25.0
+          log_k 20.7858
+          delta_h -96.62 kJ
+          -gamma 0 0
+                    #                  Id:        2119923
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        NIST46.4
+                    #T and ionic strength:         0.50 25.0
 Be+2 + Acetate- = Be(Acetate)+
-	log_k 2.0489
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	1109921
-		#        log K source:	NIST46.4
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	 0.10 25.0
+          log_k 2.0489
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        1109921
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:         0.10 25.0
 Be+2 + 2 Acetate- = Be(Acetate)2
-	log_k 3.0034
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	1109922
-		#        log K source:	NIST46.4
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	 0.10 25.0
+          log_k 3.0034
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        1109922
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:         0.10 25.0
 Mg+2 + Acetate- = Mg(Acetate)+
-	log_k 1.27
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	4609920
-		#        log K source:	NIST46.4
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	 0.00 25.0
+          log_k 1.27
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        4609920
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:         0.00 25.0
 Ca+2 + Acetate- = Ca(Acetate)+
-	log_k 1.18
-	delta_h 4 kJ
-	-gamma 0 0
-		#                  Id:	1509920
-		#        log K source:	NIST46.4
-		#      Delta H source:	NIST46.4
-		#T and ionic strength:	 0.00 25.0
+          log_k 1.18
+          delta_h 4 kJ
+          -gamma 0 0
+                    #                  Id:        1509920
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        NIST46.4
+                    #T and ionic strength:         0.00 25.0
 Sr+2 + Acetate- = Sr(Acetate)+
-	log_k 1.14
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	8009921
-		#        log K source:	NIST46.4
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	 0.00 25.0
+          log_k 1.14
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        8009921
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:         0.00 25.0
 Ba+2 + Acetate- = Ba(Acetate)+
-	log_k 1.07
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	1009921
-		#        log K source:	NIST46.4
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	 0.00 25.0
+          log_k 1.07
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        1009921
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:         0.00 25.0
 Na+ + Acetate- = Na(Acetate)
-	log_k -0.18
-	delta_h 12 kJ
-	-gamma 0 0
-		#                  Id:	5009920
-		#        log K source:	NIST46.4
-		#      Delta H source:	NIST46.4
-		#T and ionic strength:	 0.00 25.0
+          log_k -0.18
+          delta_h 12 kJ
+          -gamma 0 0
+                    #                  Id:        5009920
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        NIST46.4
+                    #T and ionic strength:         0.00 25.0
 K+ + Acetate- = K(Acetate)
-	log_k -0.1955
-	delta_h 4.184 kJ
-	-gamma 0 0
-		#                  Id:	4109921
-		#        log K source:	NIST46.4
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	 0.10 25.0
+          log_k -0.1955
+          delta_h 4.184 kJ
+          -gamma 0 0
+                    #                  Id:        4109921
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:         0.10 25.0
 H+ + Tartarate-2 = H(Tartarate)-
-	log_k 4.366
-	delta_h -0.7531 kJ
-	-gamma 0 0
-		#                  Id:	3309931
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 4.366
+          delta_h -0.7531 kJ
+          -gamma 0 0
+                    #                  Id:        3309931
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 2 H+ + Tartarate-2 = H2(Tartarate)
-	log_k 7.402
-	delta_h -3.6819 kJ
-	-gamma 0 0
-		#                  Id:	3309932
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 7.402
+          delta_h -3.6819 kJ
+          -gamma 0 0
+                    #                  Id:        3309932
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Sn(OH)2 + 2 H+ + Tartarate-2 = Sn(Tartarate) + 2 H2O
-	log_k 13.1518
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	7909931
-		#        log K source:	NIST46.4
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	 0.10 20.0
+          log_k 13.1518
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        7909931
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:         0.10 20.0
 Pb+2 + Tartarate-2 = Pb(Tartarate)
-	log_k 3.98
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	6009931
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 3.98
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        6009931
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Al+3 + 2 Tartarate-2 = Al(Tartarate)2-
-	log_k 9.37
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	309931
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 9.37
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        309931
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Tl+ + Tartarate-2 = Tl(Tartarate)-
-	log_k 1.4
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	8709931
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 1.4
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        8709931
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Tl+ + Tartarate-2 + H+ = TlH(Tartarate)
-	log_k 4.8
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	8709932
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 4.8
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        8709932
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Zn+2 + Tartarate-2 = Zn(Tartarate)
-	log_k 3.43
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	9509931
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 3.43
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        9509931
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Zn+2 + 2 Tartarate-2 = Zn(Tartarate)2-2
-	log_k 5.5
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	9509932
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 5.5
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        9509932
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Zn+2 + Tartarate-2 + H+ = ZnH(Tartarate)+
-	log_k 5.9
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	9509933
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 5.9
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        9509933
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Cd+2 + Tartarate-2 = Cd(Tartarate)
-	log_k 2.7
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	1609931
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 2.7
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        1609931
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Cd+2 + 2 Tartarate-2 = Cd(Tartarate)2-2
-	log_k 4.1
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	1609932
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 4.1
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        1609932
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Hg(OH)2 + Tartarate-2 + 2 H+ = Hg(Tartarate) + 2 H2O
-	log_k 14
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	3619931
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 14
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        3619931
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Cu+2 + Tartarate-2 = Cu(Tartarate)
-	log_k 3.97
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	2319931
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 3.97
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        2319931
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Cu+2 + Tartarate-2 + H+ = CuH(Tartarate)+
-	log_k 6.7
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	2319932
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 6.7
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        2319932
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Ni+2 + Tartarate-2 = Ni(Tartarate)
-	log_k 3.46
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	5409931
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 3.46
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        5409931
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Ni+2 + Tartarate-2 + H+ = NiH(Tartarate)+
-	log_k 5.89
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	5409932
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 5.89
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        5409932
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Co+2 + Tartarate-2 = Co(Tartarate)
-	log_k 3.05
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	2009931
-		#        log K source:	NIST46.4
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	 0.00 25.0
+          log_k 3.05
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        2009931
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:         0.00 25.0
 Co+2 + 2 Tartarate-2 = Co(Tartarate)2-2
-	log_k 4
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	2009932
-		#        log K source:	NIST46.4
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	 0.00 25.0
+          log_k 4
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        2009932
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:         0.00 25.0
 Co+2 + H+ + Tartarate-2 = CoH(Tartarate)+
-	log_k 5.754
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	2009933
-		#        log K source:	NIST46.4
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	 1.00 20.0
+          log_k 5.754
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        2009933
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:         1.00 20.0
 Fe+2 + Tartarate-2 = Fe(Tartarate)
-	log_k 3.1
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	2809931
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 3.1
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        2809931
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Fe+3 + Tartarate-2 = Fe(Tartarate)+
-	log_k 7.78
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	2819931
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 7.78
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        2819931
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Mn+2 + Tartarate-2 = Mn(Tartarate)
-	log_k 3.38
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	4709931
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 3.38
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        4709931
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Mn+2 + Tartarate-2 + H+ = MnH(Tartarate)+
-	log_k 6
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	4709932
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 6
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        4709932
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Mg+2 + Tartarate-2 = Mg(Tartarate)
-	log_k 2.3
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	4609931
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 2.3
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        4609931
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Mg+2 + Tartarate-2 + H+ = MgH(Tartarate)+
-	log_k 5.75
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	4609932
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 5.75
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        4609932
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Be+2 + Tartarate-2 = Be(Tartarate)
-	log_k 2.768
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	1109931
-		#        log K source:	NIST46.4
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	 0.50 25.0
+          log_k 2.768
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        1109931
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:         0.50 25.0
 Be+2 + 2 Tartarate-2 = Be(Tartarate)2-2
-	log_k 4.008
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	1109932
-		#        log K source:	NIST46.4
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	 0.50 25.0
+          log_k 4.008
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        1109932
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:         0.50 25.0
 Ca+2 + Tartarate-2 = Ca(Tartarate)
-	log_k 2.8
-	delta_h -8.368 kJ
-	-gamma 0 0
-		#                  Id:	1509931
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 2.8
+          delta_h -8.368 kJ
+          -gamma 0 0
+                    #                  Id:        1509931
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Ca+2 + Tartarate-2 + H+ = CaH(Tartarate)+
-	log_k 5.86
-	delta_h -9.1211 kJ
-	-gamma 0 0
-		#                  Id:	1509932
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 5.86
+          delta_h -9.1211 kJ
+          -gamma 0 0
+                    #                  Id:        1509932
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Sr+2 + Tartarate-2 = Sr(Tartarate)
-	log_k 2.55
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	8009931
-		#        log K source:	NIST46.4
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	 0.00 20.0
+          log_k 2.55
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        8009931
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:         0.00 20.0
 Sr+2 + H+ + Tartarate-2 = SrH(Tartarate)+
-	log_k 5.8949
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	8009932
-		#        log K source:	NIST46.4
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	 0.10 25.0
+          log_k 5.8949
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        8009932
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:         0.10 25.0
 Ba+2 + Tartarate-2 = Ba(Tartarate)
-	log_k 2.54
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	1009931
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 2.54
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        1009931
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Ba+2 + Tartarate-2 + H+ = BaH(Tartarate)+
-	log_k 5.77
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	1009932
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 5.77
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        1009932
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Na+ + Tartarate-2 = Na(Tartarate)-
-	log_k 0.9
-	delta_h -0.8368 kJ
-	-gamma 0 0
-		#                  Id:	5009931
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 0.9
+          delta_h -0.8368 kJ
+          -gamma 0 0
+                    #                  Id:        5009931
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Na+ + Tartarate-2 + H+ = NaH(Tartarate)
-	log_k 4.58
-	delta_h -2.8451 kJ
-	-gamma 0 0
-		#                  Id:	5009932
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 4.58
+          delta_h -2.8451 kJ
+          -gamma 0 0
+                    #                  Id:        5009932
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 K+ + Tartarate-2 = K(Tartarate)-
-	log_k 0.8
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	4109931
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 0.8
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        4109931
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 H+ + Glycine- = H(Glycine)
-	log_k 9.778
-	delta_h -44.3504 kJ
-	-gamma 0 0
-		#                  Id:	3309941
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 9.778
+          delta_h -44.3504 kJ
+          -gamma 0 0
+                    #                  Id:        3309941
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 2 H+ + Glycine- = H2(Glycine)+
-	log_k 12.128
-	delta_h -48.4507 kJ
-	-gamma 0 0
-		#                  Id:	3309942
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 12.128
+          delta_h -48.4507 kJ
+          -gamma 0 0
+                    #                  Id:        3309942
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Pb+2 + Glycine- = Pb(Glycine)+
-	log_k 5.47
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	6009941
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 5.47
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        6009941
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Pb+2 + 2 Glycine- = Pb(Glycine)2
-	log_k 8.86
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	6009942
-		#        log K source:	SCD2.62
-		#      Delta H source:	SCD2.62
-		#T and ionic strength:	
+          log_k 8.86
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        6009942
+                    #        log K source:        SCD2.62
+                    #      Delta H source:        SCD2.62
+                    #T and ionic strength:        
 Tl+ + Glycine- = Tl(Glycine)
-	log_k 1.72
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	8709941
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 1.72
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        8709941
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Zn+2 + Glycine- = Zn(Glycine)+
-	log_k 5.38
-	delta_h -11.7152 kJ
-	-gamma 0 0
-		#                  Id:	9509941
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 5.38
+          delta_h -11.7152 kJ
+          -gamma 0 0
+                    #                  Id:        9509941
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Zn+2 + 2 Glycine- = Zn(Glycine)2
-	log_k 9.81
-	delta_h -24.2672 kJ
-	-gamma 0 0
-		#                  Id:	9509942
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 9.81
+          delta_h -24.2672 kJ
+          -gamma 0 0
+                    #                  Id:        9509942
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Zn+2 + 3 Glycine- = Zn(Glycine)3-
-	log_k 12.3
-	delta_h -39.748 kJ
-	-gamma 0 0
-		#                  Id:	9509943
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 12.3
+          delta_h -39.748 kJ
+          -gamma 0 0
+                    #                  Id:        9509943
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Cd+2 + Glycine- = Cd(Glycine)+
-	log_k 4.69
-	delta_h -8.7864 kJ
-	-gamma 0 0
-		#                  Id:	1609941
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 4.69
+          delta_h -8.7864 kJ
+          -gamma 0 0
+                    #                  Id:        1609941
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Cd+2 + 2 Glycine- = Cd(Glycine)2
-	log_k 8.4
-	delta_h -22.5936 kJ
-	-gamma 0 0
-		#                  Id:	1609942
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 8.4
+          delta_h -22.5936 kJ
+          -gamma 0 0
+                    #                  Id:        1609942
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Cd+2 + 3 Glycine- = Cd(Glycine)3-
-	log_k 10.7
-	delta_h -35.9824 kJ
-	-gamma 0 0
-		#                  Id:	1609943
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 10.7
+          delta_h -35.9824 kJ
+          -gamma 0 0
+                    #                  Id:        1609943
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Hg(OH)2 + Glycine- + 2 H+ = Hg(Glycine)+ + 2 H2O
-	log_k 17
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	3619941
-		#        log K source:	SCD2.62
-		#      Delta H source:	SCD2.62
-		#T and ionic strength:	
+          log_k 17
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        3619941
+                    #        log K source:        SCD2.62
+                    #      Delta H source:        SCD2.62
+                    #T and ionic strength:        
 Hg(OH)2 + 2 Glycine- + 2 H+ = Hg(Glycine)2 + 2 H2O
-	log_k 25.8
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	3619942
-		#        log K source:	SCD2.62
-		#      Delta H source:	SCD2.62
-		#T and ionic strength:	
+          log_k 25.8
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        3619942
+                    #        log K source:        SCD2.62
+                    #      Delta H source:        SCD2.62
+                    #T and ionic strength:        
 Cu+ + 2 Glycine- = Cu(Glycine)2-
-	log_k 10.3
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	2309941
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 10.3
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        2309941
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Cu+2 + Glycine- = Cu(Glycine)+
-	log_k 8.57
-	delta_h -25.104 kJ
-	-gamma 0 0
-		#                  Id:	2319941
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 8.57
+          delta_h -25.104 kJ
+          -gamma 0 0
+                    #                  Id:        2319941
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Cu+2 + 2 Glycine- = Cu(Glycine)2
-	log_k 15.7
-	delta_h -54.8104 kJ
-	-gamma 0 0
-		#                  Id:	2319942
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 15.7
+          delta_h -54.8104 kJ
+          -gamma 0 0
+                    #                  Id:        2319942
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Ag+ + Glycine- = Ag(Glycine)
-	log_k 3.51
-	delta_h -19.2464 kJ
-	-gamma 0 0
-		#                  Id:	209941
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 3.51
+          delta_h -19.2464 kJ
+          -gamma 0 0
+                    #                  Id:        209941
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Ag+ + 2 Glycine- = Ag(Glycine)2-
-	log_k 6.89
-	delta_h -48.116 kJ
-	-gamma 0 0
-		#                  Id:	209942
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 6.89
+          delta_h -48.116 kJ
+          -gamma 0 0
+                    #                  Id:        209942
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Ni+2 + Glycine- = Ni(Glycine)+
-	log_k 6.15
-	delta_h -18.828 kJ
-	-gamma 0 0
-		#                  Id:	5409941
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 6.15
+          delta_h -18.828 kJ
+          -gamma 0 0
+                    #                  Id:        5409941
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Ni+2 + 2 Glycine- = Ni(Glycine)2
-	log_k 11.12
-	delta_h -38.0744 kJ
-	-gamma 0 0
-		#                  Id:	5409942
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 11.12
+          delta_h -38.0744 kJ
+          -gamma 0 0
+                    #                  Id:        5409942
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Ni+2 + 3 Glycine- = Ni(Glycine)3-
-	log_k 14.63
-	delta_h -62.3416 kJ
-	-gamma 0 0
-		#                  Id:	5409943
-		#        log K source:	SCD2.62
-		#      Delta H source:	SCD2.62
-		#T and ionic strength:	
+          log_k 14.63
+          delta_h -62.3416 kJ
+          -gamma 0 0
+                    #                  Id:        5409943
+                    #        log K source:        SCD2.62
+                    #      Delta H source:        SCD2.62
+                    #T and ionic strength:        
 Co+2 + Glycine- = Co(Glycine)+
-	log_k 5.07
-	delta_h -12 kJ
-	-gamma 0 0
-		#                  Id:	2009941
-		#        log K source:	NIST46.4
-		#      Delta H source:	NIST46.4
-		#T and ionic strength:	 0.00 25.0
+          log_k 5.07
+          delta_h -12 kJ
+          -gamma 0 0
+                    #                  Id:        2009941
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        NIST46.4
+                    #T and ionic strength:         0.00 25.0
 Co+2 + 2 Glycine- = Co(Glycine)2
-	log_k 9.07
-	delta_h -26 kJ
-	-gamma 0 0
-		#                  Id:	2009942
-		#        log K source:	NIST46.4
-		#      Delta H source:	NIST46.4
-		#T and ionic strength:	 0.00 25.0
+          log_k 9.07
+          delta_h -26 kJ
+          -gamma 0 0
+                    #                  Id:        2009942
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        NIST46.4
+                    #T and ionic strength:         0.00 25.0
 Co+2 + 3 Glycine- = Co(Glycine)3-
-	log_k 11.6
-	delta_h -41 kJ
-	-gamma 0 0
-		#                  Id:	2009943
-		#        log K source:	NIST46.4
-		#      Delta H source:	NIST46.4
-		#T and ionic strength:	 0.00 25.0
+          log_k 11.6
+          delta_h -41 kJ
+          -gamma 0 0
+                    #                  Id:        2009943
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        NIST46.4
+                    #T and ionic strength:         0.00 25.0
 Co+2 + Glycine- + H2O = CoOH(Glycine) + H+
-	log_k -5.02
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	2009944
-		#        log K source:	NIST46.4
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	 0.10 25.0
+          log_k -5.02
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        2009944
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:         0.10 25.0
 Fe+2 + Glycine- = Fe(Glycine)+
-	log_k 4.31
-	delta_h -15.0624 kJ
-	-gamma 0 0
-		#                  Id:	2809941
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 4.31
+          delta_h -15.0624 kJ
+          -gamma 0 0
+                    #                  Id:        2809941
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Fe+2 + 2 Glycine- = Fe(Glycine)2
-	log_k 8.29
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	2809942
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 8.29
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        2809942
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Fe+3 + Glycine- = Fe(Glycine)+2
-	log_k 9.38
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	2819941
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 9.38
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        2819941
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Fe+3 + Glycine- + H+ = FeH(Glycine)+3
-	log_k 11.55
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	2819942
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 11.55
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        2819942
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Mn+2 + Glycine- = Mn(Glycine)+
-	log_k 3.19
-	delta_h -1.2552 kJ
-	-gamma 0 0
-		#                  Id:	4709941
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 3.19
+          delta_h -1.2552 kJ
+          -gamma 0 0
+                    #                  Id:        4709941
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Mn+2 + 2 Glycine- = Mn(Glycine)2
-	log_k 5.4
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	4709942
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 5.4
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        4709942
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Cr(OH)2+ + Glycine- + 2 H+ = Cr(Glycine)+2 + 2 H2O
-	log_k 18.7
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	2119941
-		#        log K source:	SCD2.62
-		#      Delta H source:	SCD2.62
-		#T and ionic strength:	
+          log_k 18.7
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        2119941
+                    #        log K source:        SCD2.62
+                    #      Delta H source:        SCD2.62
+                    #T and ionic strength:        
 Cr(OH)2+ + 2 Glycine- + 2 H+ = Cr(Glycine)2+ + 2 H2O
-	log_k 25.6
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	2119942
-		#        log K source:	SCD2.62
-		#      Delta H source:	SCD2.62
-		#T and ionic strength:	
+          log_k 25.6
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        2119942
+                    #        log K source:        SCD2.62
+                    #      Delta H source:        SCD2.62
+                    #T and ionic strength:        
 Cr(OH)2+ + 3 Glycine- + 2 H+ = Cr(Glycine)3 + 2 H2O
-	log_k 31.6
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	2119943
-		#        log K source:	SCD2.62
-		#      Delta H source:	SCD2.62
-		#T and ionic strength:	
+          log_k 31.6
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        2119943
+                    #        log K source:        SCD2.62
+                    #      Delta H source:        SCD2.62
+                    #T and ionic strength:        
 Mg+2 + Glycine- = Mg(Glycine)+
-	log_k 2.08
-	delta_h 4.184 kJ
-	-gamma 0 0
-		#                  Id:	4609941
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 2.08
+          delta_h 4.184 kJ
+          -gamma 0 0
+                    #                  Id:        4609941
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Ca+2 + Glycine- = Ca(Glycine)+
-	log_k 1.39
-	delta_h -4.184 kJ
-	-gamma 0 0
-		#                  Id:	1509941
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 1.39
+          delta_h -4.184 kJ
+          -gamma 0 0
+                    #                  Id:        1509941
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Ca+2 + Glycine- + H+ = CaH(Glycine)+2
-	log_k 10.1
-	delta_h -35.9824 kJ
-	-gamma 0 0
-		#                  Id:	1509942
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 10.1
+          delta_h -35.9824 kJ
+          -gamma 0 0
+                    #                  Id:        1509942
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Sr+2 + Glycine- = Sr(Glycine)+
-	log_k 0.91
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	8009941
-		#        log K source:	NIST46.4
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	 0.00 25.0
+          log_k 0.91
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        8009941
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:         0.00 25.0
 Ba+2 + Glycine- = Ba(Glycine)+
-	log_k 0.77
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	1009941
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 0.77
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        1009941
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 H+ + Salicylate-2 = H(Salicylate)-
-	log_k 13.7
-	delta_h -35.7732 kJ
-	-gamma 0 0
-		#                  Id:	3309951
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 13.7
+          delta_h -35.7732 kJ
+          -gamma 0 0
+                    #                  Id:        3309951
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 2 H+ + Salicylate-2 = H2(Salicylate)
-	log_k 16.8
-	delta_h -38.7857 kJ
-	-gamma 0 0
-		#                  Id:	3309952
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 16.8
+          delta_h -38.7857 kJ
+          -gamma 0 0
+                    #                  Id:        3309952
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Zn+2 + Salicylate-2 = Zn(Salicylate)
-	log_k 7.71
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	9509951
-		#        log K source:	SCD2.62
-		#      Delta H source:	SCD2.62
-		#T and ionic strength:	
+          log_k 7.71
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        9509951
+                    #        log K source:        SCD2.62
+                    #      Delta H source:        SCD2.62
+                    #T and ionic strength:        
 Zn+2 + Salicylate-2 + H+ = ZnH(Salicylate)+
-	log_k 15.5
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	9509952
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 15.5
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        9509952
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Cd+2 + Salicylate-2 = Cd(Salicylate)
-	log_k 6.2
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	1609951
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 6.2
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        1609951
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Cd+2 + Salicylate-2 + H+ = CdH(Salicylate)+
-	log_k 16
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	1609952
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 16
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        1609952
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Cu+2 + Salicylate-2 = Cu(Salicylate)
-	log_k 11.3
-	delta_h -17.9912 kJ
-	-gamma 0 0
-		#                  Id:	2319951
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 11.3
+          delta_h -17.9912 kJ
+          -gamma 0 0
+                    #                  Id:        2319951
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Cu+2 + 2 Salicylate-2 = Cu(Salicylate)2-2
-	log_k 19.3
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	2319952
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 19.3
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        2319952
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Cu+2 + Salicylate-2 + H+ = CuH(Salicylate)+
-	log_k 14.8
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	2319953
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 14.8
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        2319953
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Ni+2 + Salicylate-2 = Ni(Salicylate)
-	log_k 8.2
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	5409951
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 8.2
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        5409951
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Ni+2 + 2 Salicylate-2 = Ni(Salicylate)2-2
-	log_k 12.64
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	5409952
-		#        log K source:	SCD2.62
-		#      Delta H source:	SCD2.62
-		#T and ionic strength:	
+          log_k 12.64
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        5409952
+                    #        log K source:        SCD2.62
+                    #      Delta H source:        SCD2.62
+                    #T and ionic strength:        
 Co+2 + Salicylate-2 = Co(Salicylate)
-	log_k 7.4289
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	2009951
-		#        log K source:	NIST46.4
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	 0.10 20.0
+          log_k 7.4289
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        2009951
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:         0.10 20.0
 Co+2 + 2 Salicylate-2 = Co(Salicylate)2-2
-	log_k 11.8
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	2009952
-		#        log K source:	NIST46.4
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	 0.10 20.0
+          log_k 11.8
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        2009952
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:         0.10 20.0
 Fe+2 + Salicylate-2 = Fe(Salicylate)
-	log_k 7.2
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	2809951
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 7.2
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        2809951
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Fe+2 + 2 Salicylate-2 = Fe(Salicylate)2-2
-	log_k 11.6
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	2809952
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 11.6
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        2809952
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Fe+3 + Salicylate-2 = Fe(Salicylate)+
-	log_k 17.6
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	2819951
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 17.6
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        2819951
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Fe+3 + 2 Salicylate-2 = Fe(Salicylate)2-
-	log_k 29.3
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	2819952
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 29.3
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        2819952
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Mn+2 + Salicylate-2 = Mn(Salicylate)
-	log_k 6.5
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	4709951
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 6.5
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        4709951
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Mn+2 + 2 Salicylate-2 = Mn(Salicylate)2-2
-	log_k 10.1
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	4709952
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 10.1
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        4709952
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Be+2 + Salicylate-2 = Be(Salicylate)
-	log_k 13.3889
-	delta_h -31.7732 kJ
-	-gamma 0 0
-		#                  Id:	1109951
-		#        log K source:	NIST46.4
-		#      Delta H source:	NIST46.4
-		#T and ionic strength:	 0.10 25.0
+          log_k 13.3889
+          delta_h -31.7732 kJ
+          -gamma 0 0
+                    #                  Id:        1109951
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        NIST46.4
+                    #T and ionic strength:         0.10 25.0
 Be+2 + 2 Salicylate-2 = Be(Salicylate)2-2
-	log_k 23.25
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	1109952
-		#        log K source:	NIST46.4
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	 0.10 25.0
+          log_k 23.25
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        1109952
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:         0.10 25.0
 Mg+2 + Salicylate-2 = Mg(Salicylate)
-	log_k 5.76
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	4609951
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 5.76
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        4609951
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Mg+2 + Salicylate-2 + H+ = MgH(Salicylate)+
-	log_k 15.3
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	4609952
-		#        log K source:	SCD2.62
-		#      Delta H source:	SCD2.62
-		#T and ionic strength:	
+          log_k 15.3
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        4609952
+                    #        log K source:        SCD2.62
+                    #      Delta H source:        SCD2.62
+                    #T and ionic strength:        
 Ca+2 + Salicylate-2 = Ca(Salicylate)
-	log_k 4.05
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	1509951
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 4.05
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        1509951
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Ca+2 + Salicylate-2 + H+ = CaH(Salicylate)+
-	log_k 14.3
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	1509952
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 14.3
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        1509952
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Ba+2 + Salicylate-2 + H+ = BaH(Salicylate)+
-	log_k 13.9
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	1009951
-		#        log K source:	SCD2.62
-		#      Delta H source:	SCD2.62
-		#T and ionic strength:	
+          log_k 13.9
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        1009951
+                    #        log K source:        SCD2.62
+                    #      Delta H source:        SCD2.62
+                    #T and ionic strength:        
 H+ + Glutamate-2 = H(Glutamate)-
-	log_k 9.96
-	delta_h -41.0032 kJ
-	-gamma 0 0
-		#                  Id:	3309961
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 9.96
+          delta_h -41.0032 kJ
+          -gamma 0 0
+                    #                  Id:        3309961
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 2 H+ + Glutamate-2 = H2(Glutamate)
-	log_k 14.26
-	delta_h -43.5136 kJ
-	-gamma 0 0
-		#                  Id:	3309962
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 14.26
+          delta_h -43.5136 kJ
+          -gamma 0 0
+                    #                  Id:        3309962
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 3 H+ + Glutamate-2 = H3(Glutamate)+
-	log_k 16.42
-	delta_h -46.8608 kJ
-	-gamma 0 0
-		#                  Id:	3309963
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 16.42
+          delta_h -46.8608 kJ
+          -gamma 0 0
+                    #                  Id:        3309963
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Pb+2 + Glutamate-2 = Pb(Glutamate)
-	log_k 6.43
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	6009961
-		#        log K source:	SCD2.62
-		#      Delta H source:	SCD2.62
-		#T and ionic strength:	
+          log_k 6.43
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        6009961
+                    #        log K source:        SCD2.62
+                    #      Delta H source:        SCD2.62
+                    #T and ionic strength:        
 Pb+2 + 2 Glutamate-2 = Pb(Glutamate)2-2
-	log_k 8.61
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	6009962
-		#        log K source:	SCD2.62
-		#      Delta H source:	SCD2.62
-		#T and ionic strength:	
+          log_k 8.61
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        6009962
+                    #        log K source:        SCD2.62
+                    #      Delta H source:        SCD2.62
+                    #T and ionic strength:        
 Pb+2 + Glutamate-2 + H+ = PbH(Glutamate)+
-	log_k 14.08
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	6009963
-		#        log K source:	SCD2.62
-		#      Delta H source:	SCD2.62
-		#T and ionic strength:	
+          log_k 14.08
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        6009963
+                    #        log K source:        SCD2.62
+                    #      Delta H source:        SCD2.62
+                    #T and ionic strength:        
 Al+3 + Glutamate-2 + H+ = AlH(Glutamate)+2
-	log_k 13.07
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	309961
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 13.07
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        309961
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Zn+2 + Glutamate-2 = Zn(Glutamate)
-	log_k 6.2
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	9509961
-		#        log K source:	SCD2.62
-		#      Delta H source:	SCD2.62
-		#T and ionic strength:	
+          log_k 6.2
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        9509961
+                    #        log K source:        SCD2.62
+                    #      Delta H source:        SCD2.62
+                    #T and ionic strength:        
 Zn+2 + 2 Glutamate-2 = Zn(Glutamate)2-2
-	log_k 9.13
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	9509962
-		#        log K source:	SCD2.62
-		#      Delta H source:	SCD2.62
-		#T and ionic strength:	
+          log_k 9.13
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        9509962
+                    #        log K source:        SCD2.62
+                    #      Delta H source:        SCD2.62
+                    #T and ionic strength:        
 Zn+2 + 3 Glutamate-2 = Zn(Glutamate)3-4
-	log_k 9.8
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	9509963
-		#        log K source:	SCD2.62
-		#      Delta H source:	SCD2.62
-		#T and ionic strength:	
+          log_k 9.8
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        9509963
+                    #        log K source:        SCD2.62
+                    #      Delta H source:        SCD2.62
+                    #T and ionic strength:        
 Cd+2 + Glutamate-2 = Cd(Glutamate)
-	log_k 4.7
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	1609961
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 4.7
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        1609961
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Cd+2 + 2 Glutamate-2 = Cd(Glutamate)2-2
-	log_k 7.59
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	1609962
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 7.59
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        1609962
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Hg(OH)2 + Glutamate-2 + 2 H+ = Hg(Glutamate) + 2 H2O
-	log_k 19.8
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	3619961
-		#        log K source:	SCD2.62
-		#      Delta H source:	SCD2.62
-		#T and ionic strength:	
+          log_k 19.8
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        3619961
+                    #        log K source:        SCD2.62
+                    #      Delta H source:        SCD2.62
+                    #T and ionic strength:        
 Hg(OH)2 + 2 Glutamate-2 + 2 H+ = Hg(Glutamate)2-2 + 2 H2O
-	log_k 26.2
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	3619962
-		#        log K source:	SCD2.62
-		#      Delta H source:	SCD2.62
-		#T and ionic strength:	
+          log_k 26.2
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        3619962
+                    #        log K source:        SCD2.62
+                    #      Delta H source:        SCD2.62
+                    #T and ionic strength:        
 Cu+2 + Glutamate-2 = Cu(Glutamate)
-	log_k 9.17
-	delta_h -20.92 kJ
-	-gamma 0 0
-		#                  Id:	2319961
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 9.17
+          delta_h -20.92 kJ
+          -gamma 0 0
+                    #                  Id:        2319961
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Cu+2 + 2 Glutamate-2 = Cu(Glutamate)2-2
-	log_k 15.78
-	delta_h -48.116 kJ
-	-gamma 0 0
-		#                  Id:	2319962
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 15.78
+          delta_h -48.116 kJ
+          -gamma 0 0
+                    #                  Id:        2319962
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Cu+2 + Glutamate-2 + H+ = CuH(Glutamate)+
-	log_k 13.3
-	delta_h -28.0328 kJ
-	-gamma 0 0
-		#                  Id:	2319963
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 13.3
+          delta_h -28.0328 kJ
+          -gamma 0 0
+                    #                  Id:        2319963
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Ag+ + Glutamate-2 = Ag(Glutamate)-
-	log_k 4.22
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	209961
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 4.22
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        209961
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Ag+ + 2 Glutamate-2 = Ag(Glutamate)2-3
-	log_k 7.36
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	209962
-		#        log K source:	SCD2.62
-		#      Delta H source:	SCD2.62
-		#T and ionic strength:	
+          log_k 7.36
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        209962
+                    #        log K source:        SCD2.62
+                    #      Delta H source:        SCD2.62
+                    #T and ionic strength:        
 2 Ag+ + Glutamate-2 = Ag2(Glutamate)
-	log_k 3.4
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	209963
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 3.4
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        209963
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Ni+2 + Glutamate-2 = Ni(Glutamate)
-	log_k 6.47
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	5409961
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 6.47
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        5409961
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Ni+2 + 2 Glutamate-2 = Ni(Glutamate)2-2
-	log_k 10.7
-	delta_h -30.9616 kJ
-	-gamma 0 0
-		#                  Id:	5409962
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 10.7
+          delta_h -30.9616 kJ
+          -gamma 0 0
+                    #                  Id:        5409962
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Co+2 + Glutamate-2 = Co(Glutamate)
-	log_k 5.4178
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	2009961
-		#        log K source:	NIST46.4
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	 0.10 25.0
+          log_k 5.4178
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        2009961
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:         0.10 25.0
 Co+2 + 2 Glutamate-2 = Co(Glutamate)2-2
-	log_k 8.7178
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	2009962
-		#        log K source:	NIST46.4
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	 0.10 25.0
+          log_k 8.7178
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        2009962
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:         0.10 25.0
 Mn+2 + Glutamate-2 = Mn(Glutamate)
-	log_k 4.95
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	4709961
-		#        log K source:	SCD2.62
-		#      Delta H source:	SCD2.62
-		#T and ionic strength:	
+          log_k 4.95
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        4709961
+                    #        log K source:        SCD2.62
+                    #      Delta H source:        SCD2.62
+                    #T and ionic strength:        
 Mn+2 + 2 Glutamate-2 = Mn(Glutamate)2-2
-	log_k 8.48
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	4709962
-		#        log K source:	SCD2.62
-		#      Delta H source:	SCD2.62
-		#T and ionic strength:	
+          log_k 8.48
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        4709962
+                    #        log K source:        SCD2.62
+                    #      Delta H source:        SCD2.62
+                    #T and ionic strength:        
 Cr(OH)2+ + Glutamate-2 + 2 H+ = Cr(Glutamate)+ + 2 H2O
-	log_k 22.6
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	2119961
-		#        log K source:	SCD2.62
-		#      Delta H source:	SCD2.62
-		#T and ionic strength:	
+          log_k 22.6
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        2119961
+                    #        log K source:        SCD2.62
+                    #      Delta H source:        SCD2.62
+                    #T and ionic strength:        
 Cr(OH)2+ + 2 Glutamate-2 + 2 H+ = Cr(Glutamate)2- + 2 H2O
-	log_k 30.7
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	2119962
-		#        log K source:	SCD2.62
-		#      Delta H source:	SCD2.62
-		#T and ionic strength:	
+          log_k 30.7
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        2119962
+                    #        log K source:        SCD2.62
+                    #      Delta H source:        SCD2.62
+                    #T and ionic strength:        
 Cr(OH)2+ + Glutamate-2 + 3 H+ = CrH(Glutamate)+2 + 2 H2O
-	log_k 25.2
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	2119963
-		#        log K source:	SCD2.62
-		#      Delta H source:	SCD2.62
-		#T and ionic strength:	
+          log_k 25.2
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        2119963
+                    #        log K source:        SCD2.62
+                    #      Delta H source:        SCD2.62
+                    #T and ionic strength:        
 Mg+2 + Glutamate-2 = Mg(Glutamate)
-	log_k 2.8
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	4609961
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 2.8
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        4609961
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Ca+2 + Glutamate-2 = Ca(Glutamate)
-	log_k 2.06
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	1509961
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 2.06
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        1509961
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Ca+2 + Glutamate-2 + H+ = CaH(Glutamate)+
-	log_k 11.13
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	1509962
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 11.13
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        1509962
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Sr+2 + Glutamate-2 = Sr(Glutamate)
-	log_k 2.2278
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	8009961
-		#        log K source:	NIST46.4
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	 0.10 25.0
+          log_k 2.2278
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        8009961
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:         0.10 25.0
 Ba+2 + Glutamate-2 = Ba(Glutamate)
-	log_k 2.14
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	1009961
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 2.14
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        1009961
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 H+ + Phthalate-2 = H(Phthalate)-
-	log_k 5.408
-	delta_h 2.1757 kJ
-	-gamma 0 0
-		#                  Id:	3309971
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 5.408
+          delta_h 2.1757 kJ
+          -gamma 0 0
+                    #                  Id:        3309971
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 2 H+ + Phthalate-2 = H2(Phthalate)
-	log_k 8.358
-	delta_h 4.8534 kJ
-	-gamma 0 0
-		#                  Id:	3309972
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 8.358
+          delta_h 4.8534 kJ
+          -gamma 0 0
+                    #                  Id:        3309972
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Pb+2 + Phthalate-2 = Pb(Phthalate)
-	log_k 4.26
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	6009971
-		#        log K source:	SCD2.62
-		#      Delta H source:	SCD2.62
-		#T and ionic strength:	
+          log_k 4.26
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        6009971
+                    #        log K source:        SCD2.62
+                    #      Delta H source:        SCD2.62
+                    #T and ionic strength:        
 Pb+2 + 2 Phthalate-2 = Pb(Phthalate)2-2
-	log_k 4.83
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	6009972
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 4.83
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        6009972
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Pb+2 + Phthalate-2 + H+ = PbH(Phthalate)+
-	log_k 6.98
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	6009973
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 6.98
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        6009973
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Al+3 + Phthalate-2 = Al(Phthalate)+
-	log_k 4.56
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	309971
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 4.56
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        309971
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Al+3 + 2 Phthalate-2 = Al(Phthalate)2-
-	log_k 7.2
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	309972
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 7.2
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        309972
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Zn+2 + Phthalate-2 = Zn(Phthalate)
-	log_k 2.91
-	delta_h 13.3888 kJ
-	-gamma 0 0
-		#                  Id:	9509971
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 2.91
+          delta_h 13.3888 kJ
+          -gamma 0 0
+                    #                  Id:        9509971
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Zn+2 + 2 Phthalate-2 = Zn(Phthalate)2-2
-	log_k 4.2
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	9509972
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 4.2
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        9509972
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Cd+2 + Phthalate-2 = Cd(Phthalate)
-	log_k 3.43
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	1609971
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 3.43
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        1609971
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Cd+2 + Phthalate-2 + H+ = CdH(Phthalate)+
-	log_k 6.3
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	1609973
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 6.3
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        1609973
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Cd+2 + 2 Phthalate-2 = Cd(Phthalate)2-2
-	log_k 3.7
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	1609972
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 3.7
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        1609972
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Cu+2 + Phthalate-2 = Cu(Phthalate)
-	log_k 4.02
-	delta_h 8.368 kJ
-	-gamma 0 0
-		#                  Id:	2319971
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 4.02
+          delta_h 8.368 kJ
+          -gamma 0 0
+                    #                  Id:        2319971
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Cu+2 + Phthalate-2 + H+ = CuH(Phthalate)+
-	log_k 7.1
-	delta_h 3.8493 kJ
-	-gamma 0 0
-		#                  Id:	2319970
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 7.1
+          delta_h 3.8493 kJ
+          -gamma 0 0
+                    #                  Id:        2319970
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Cu+2 + 2 Phthalate-2 = Cu(Phthalate)2-2
-	log_k 5.3
-	delta_h 15.8992 kJ
-	-gamma 0 0
-		#                  Id:	2319972
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 5.3
+          delta_h 15.8992 kJ
+          -gamma 0 0
+                    #                  Id:        2319972
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Ni+2 + Phthalate-2 = Ni(Phthalate)
-	log_k 2.95
-	delta_h 7.5312 kJ
-	-gamma 0 0
-		#                  Id:	5409971
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 2.95
+          delta_h 7.5312 kJ
+          -gamma 0 0
+                    #                  Id:        5409971
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Ni+2 + Phthalate-2 + H+ = NiH(Phthalate)+
-	log_k 6.6
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	5409972
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 6.6
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        5409972
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Co+2 + Phthalate-2 = Co(Phthalate)
-	log_k 2.83
-	delta_h 7.9 kJ
-	-gamma 0 0
-		#                  Id:	2009971
-		#        log K source:	NIST46.4
-		#      Delta H source:	NIST46.4
-		#T and ionic strength:	 0.00 25.0
+          log_k 2.83
+          delta_h 7.9 kJ
+          -gamma 0 0
+                    #                  Id:        2009971
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        NIST46.4
+                    #T and ionic strength:         0.00 25.0
 Co+2 + H+ + Phthalate-2 = CoH(Phthalate)+
-	log_k 7.227
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	2009972
-		#        log K source:	NIST46.4
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	 0.50 25.0
+          log_k 7.227
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        2009972
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:         0.50 25.0
 Mn+2 + Phthalate-2 = Mn(Phthalate)
-	log_k 2.74
-	delta_h 10.0416 kJ
-	-gamma 0 0
-		#                  Id:	4709971
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 2.74
+          delta_h 10.0416 kJ
+          -gamma 0 0
+                    #                  Id:        4709971
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Cr(OH)2+ + Phthalate-2 + 2 H+ = Cr(Phthalate)+ + 2 H2O
-	log_k 16.3
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	2119971
-		#        log K source:	SCD2.62
-		#      Delta H source:	SCD2.62
-		#T and ionic strength:	
+          log_k 16.3
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        2119971
+                    #        log K source:        SCD2.62
+                    #      Delta H source:        SCD2.62
+                    #T and ionic strength:        
 Cr(OH)2+ + 2 Phthalate-2 + 2 H+ = Cr(Phthalate)2- + 2 H2O
-	log_k 21.2
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	2119972
-		#        log K source:	SCD2.62
-		#      Delta H source:	SCD2.62
-		#T and ionic strength:	
+          log_k 21.2
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        2119972
+                    #        log K source:        SCD2.62
+                    #      Delta H source:        SCD2.62
+                    #T and ionic strength:        
 Cr(OH)2+ + 3 Phthalate-2 + 2 H+ = Cr(Phthalate)3-3 + 2 H2O
-	log_k 23.3
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	2119973
-		#        log K source:	SCD2.62
-		#      Delta H source:	SCD2.62
-		#T and ionic strength:	
+          log_k 23.3
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        2119973
+                    #        log K source:        SCD2.62
+                    #      Delta H source:        SCD2.62
+                    #T and ionic strength:        
 Be+2 + Phthalate-2 = Be(Phthalate)
-	log_k 4.8278
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	1109971
-		#        log K source:	NIST46.4
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	 0.10 25.0
+          log_k 4.8278
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        1109971
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:         0.10 25.0
 Be+2 + 2 Phthalate-2 = Be(Phthalate)2-2
-	log_k 6.5478
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	1109972
-		#        log K source:	NIST46.4
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	 0.10 25.0
+          log_k 6.5478
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        1109972
+                    #        log K source:        NIST46.4
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:         0.10 25.0
 Mg+2 + Phthalate-2 = Mg(Phthalate)
-	log_k 2.49
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	4609971
-		#        log K source:	SCD2.62
-		#      Delta H source:	SCD2.62
-		#T and ionic strength:	
+          log_k 2.49
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        4609971
+                    #        log K source:        SCD2.62
+                    #      Delta H source:        SCD2.62
+                    #T and ionic strength:        
 Ca+2 + Phthalate-2 = Ca(Phthalate)
-	log_k 2.45
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	1509970
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 2.45
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        1509970
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Ca+2 + Phthalate-2 + H+ = CaH(Phthalate)+
-	log_k 6.43
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	1509971
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 6.43
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        1509971
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Ba+2 + Phthalate-2 = Ba(Phthalate)
-	log_k 2.33
-	delta_h 0 kJ
-	-gamma 0 0
-		#                  Id:	1009971
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 2.33
+          delta_h 0 kJ
+          -gamma 0 0
+                    #                  Id:        1009971
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 Na+ + Phthalate-2 = Na(Phthalate)-
-	log_k 0.8
-	delta_h 4.184 kJ
-	-gamma 0 0
-		#                  Id:	5009970
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 0.8
+          delta_h 4.184 kJ
+          -gamma 0 0
+                    #                  Id:        5009970
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 K+ + Phthalate-2 = K(Phthalate)-
-	log_k 0.7
-	delta_h 3.7656 kJ
-	-gamma 0 0
-		#                  Id:	4109971
-		#        log K source:	NIST46.2
-		#      Delta H source:	NIST46.2
-		#T and ionic strength:	
+          log_k 0.7
+          delta_h 3.7656 kJ
+          -gamma 0 0
+                    #                  Id:        4109971
+                    #        log K source:        NIST46.2
+                    #      Delta H source:        NIST46.2
+                    #T and ionic strength:        
 PHASES
 Sulfur
-	S + H+ + 2 e- = HS-
-	log_k -2.1449
-	delta_h -16.3 kJ
+          S + H+ + 2 e- = HS-
+          log_k -2.1449
+          delta_h -16.3 kJ
 Semetal(hex
-	Se + H+ + 2 e- = HSe-
-	log_k -7.7084
-	delta_h 15.9 kJ
+          Se + H+ + 2 e- = HSe-
+          log_k -7.7084
+          delta_h 15.9 kJ
 Semetal(am)
-	Se + H+ + 2 e- = HSe-
-	log_k -7.1099
-	delta_h 10.8784 kJ
+          Se + H+ + 2 e- = HSe-
+          log_k -7.1099
+          delta_h 10.8784 kJ
 Sbmetal
-	Sb + 3 H2O = Sb(OH)3 + 3 H+ + 3 e-
-	log_k -11.6889
-	delta_h 83.89 kJ
+          Sb + 3 H2O = Sb(OH)3 + 3 H+ + 3 e-
+          log_k -11.6889
+          delta_h 83.89 kJ
 Snmetal(wht)
-	Sn + 2 H2O = Sn(OH)2 + 2 H+ + 2 e-
-	log_k -2.3266
-	delta_h -0 kJ
+          Sn + 2 H2O = Sn(OH)2 + 2 H+ + 2 e-
+          log_k -2.3266
+          delta_h -0 kJ
 Pbmetal
-	Pb = Pb+2 + 2 e-
-	log_k 4.2462
-	delta_h 0.92 kJ
+          Pb = Pb+2 + 2 e-
+          log_k 4.2462
+          delta_h 0.92 kJ
 Tlmetal
-	Tl = Tl+ + e-
-	log_k 5.6762
-	delta_h 5.36 kJ
+          Tl = Tl+ + e-
+          log_k 5.6762
+          delta_h 5.36 kJ
 Znmetal
-	Zn = Zn+2 + 2 e-
-	log_k 25.7886
-	delta_h -153.39 kJ
+          Zn = Zn+2 + 2 e-
+          log_k 25.7886
+          delta_h -153.39 kJ
 Cdmetal(alpha)
-	Cd = Cd+2 + 2 e-
-	log_k 13.5147
-	delta_h -75.33 kJ
+          Cd = Cd+2 + 2 e-
+          log_k 13.5147
+          delta_h -75.33 kJ
 Cdmetal(gamma)
-	Cd = Cd+2 + 2 e-
-	log_k 13.618
-	delta_h -75.92 kJ
+          Cd = Cd+2 + 2 e-
+          log_k 13.618
+          delta_h -75.92 kJ
 Hgmetal(l)
-	Hg = 0.5 Hg2+2 + e-
-	log_k -13.4517
-	delta_h 83.435 kJ
+          Hg = 0.5 Hg2+2 + e-
+          log_k -13.4517
+          delta_h 83.435 kJ
 Cumetal
-	Cu = Cu+ + e-
-	log_k -8.756
-	delta_h 71.67 kJ
+          Cu = Cu+ + e-
+          log_k -8.756
+          delta_h 71.67 kJ
 Agmetal
-	Ag = Ag+ + e-
-	log_k -13.5065
-	delta_h 105.79 kJ
+          Ag = Ag+ + e-
+          log_k -13.5065
+          delta_h 105.79 kJ
 Crmetal
-	Cr = Cr+2 + 2 e-
-	log_k 30.4831
-	delta_h -172 kJ
+          Cr = Cr+2 + 2 e-
+          log_k 30.4831
+          delta_h -172 kJ
 Vmetal
-	V = V+3 + 3 e-
-	log_k 44.0253
-	delta_h -259 kJ
+          V = V+3 + 3 e-
+          log_k 44.0253
+          delta_h -259 kJ
 Stibnite
-	Sb2S3 + 6 H2O = 2 Sb(OH)3 + 3 H+ + 3 HS-
-	log_k -50.46
-	delta_h 293.78 kJ
+          Sb2S3 + 6 H2O = 2 Sb(OH)3 + 3 H+ + 3 HS-
+          log_k -50.46
+          delta_h 293.78 kJ
 Orpiment
-	As2S3 + 6 H2O = 2 H3AsO3 + 3 HS- + 3 H+
-	log_k -61.0663
-	delta_h 350.68 kJ
+          As2S3 + 6 H2O = 2 H3AsO3 + 3 HS- + 3 H+
+          log_k -61.0663
+          delta_h 350.68 kJ
 Realgar
-	AsS + 3 H2O = H3AsO3 + HS- + 2 H+ + e-
-	log_k -19.747
-	delta_h 127.8 kJ
+          AsS + 3 H2O = H3AsO3 + HS- + 2 H+ + e-
+          log_k -19.747
+          delta_h 127.8 kJ
 SnS
-	SnS + 2 H2O = Sn(OH)2 + H+ + HS-
-	log_k -19.114
-	delta_h -0 kJ
+          SnS + 2 H2O = Sn(OH)2 + H+ + HS-
+          log_k -19.114
+          delta_h -0 kJ
 SnS2
-	SnS2 + 6 H2O = Sn(OH)6-2 + 4 H+ + 2 HS-
-	log_k -57.4538
-	delta_h -0 kJ
+          SnS2 + 6 H2O = Sn(OH)6-2 + 4 H+ + 2 HS-
+          log_k -57.4538
+          delta_h -0 kJ
 Galena
-	PbS + H+ = Pb+2 + HS-
-	log_k -13.97
-	delta_h 80 kJ
+          PbS + H+ = Pb+2 + HS-
+          log_k -13.97
+          delta_h 80 kJ
 Tl2S
-	Tl2S + H+ = 2 Tl+ + HS-
-	log_k -7.19
-	delta_h 91.52 kJ
+          Tl2S + H+ = 2 Tl+ + HS-
+          log_k -7.19
+          delta_h 91.52 kJ
 ZnS(am)
-	ZnS + H+ = Zn+2 + HS-
-	log_k -9.052
-	delta_h 15.3553 kJ
+          ZnS + H+ = Zn+2 + HS-
+          log_k -9.052
+          delta_h 15.3553 kJ
 Sphalerite
-	ZnS + H+ = Zn+2 + HS-
-	log_k -11.45
-	delta_h 30 kJ
+          ZnS + H+ = Zn+2 + HS-
+          log_k -11.45
+          delta_h 30 kJ
 Wurtzite
-	ZnS + H+ = Zn+2 + HS-
-	log_k -8.95
-	delta_h 21.171 kJ
+          ZnS + H+ = Zn+2 + HS-
+          log_k -8.95
+          delta_h 21.171 kJ
 Greenockite
-	CdS + H+ = Cd+2 + HS-
-	log_k -14.36
-	delta_h 55 kJ
+          CdS + H+ = Cd+2 + HS-
+          log_k -14.36
+          delta_h 55 kJ
 Hg2S
-	Hg2S + H+ = Hg2+2 + HS-
-	log_k -11.6765
-	delta_h 69.7473 kJ
+          Hg2S + H+ = Hg2+2 + HS-
+          log_k -11.6765
+          delta_h 69.7473 kJ
 Cinnabar
-	HgS + 2 H2O = Hg(OH)2 + H+ + HS-
-	log_k -45.694
-	delta_h 253.76 kJ
+          HgS + 2 H2O = Hg(OH)2 + H+ + HS-
+          log_k -45.694
+          delta_h 253.76 kJ
 Metacinnabar
-	HgS + 2 H2O = Hg(OH)2 + H+ + HS-
-	log_k -45.094
-	delta_h 253.72 kJ
+          HgS + 2 H2O = Hg(OH)2 + H+ + HS-
+          log_k -45.094
+          delta_h 253.72 kJ
 Chalcocite
-	Cu2S + H+ = 2 Cu+ + HS-
-	log_k -34.92
-	delta_h 168 kJ
+          Cu2S + H+ = 2 Cu+ + HS-
+          log_k -34.92
+          delta_h 168 kJ
 Djurleite
-	Cu0.066Cu1.868S + H+ = 0.066 Cu+2 + 1.868 Cu+ + HS-
-	log_k -33.92
-	delta_h 200.334 kJ
+          Cu0.066Cu1.868S + H+ = 0.066 Cu+2 + 1.868 Cu+ + HS-
+          log_k -33.92
+          delta_h 200.334 kJ
 Anilite
-	Cu0.25Cu1.5S + H+ = 0.25 Cu+2 + 1.5 Cu+ + HS-
-	log_k -31.878
-	delta_h 182.15 kJ
+          Cu0.25Cu1.5S + H+ = 0.25 Cu+2 + 1.5 Cu+ + HS-
+          log_k -31.878
+          delta_h 182.15 kJ
 BlaubleiII
-	Cu0.6Cu0.8S + H+ = 0.6 Cu+2 + 0.8 Cu+ + HS-
-	log_k -27.279
-	delta_h -0 kJ
+          Cu0.6Cu0.8S + H+ = 0.6 Cu+2 + 0.8 Cu+ + HS-
+          log_k -27.279
+          delta_h -0 kJ
 BlaubleiI
-	Cu0.9Cu0.2S + H+ = 0.9 Cu+2 + 0.2 Cu+ + HS-
-	log_k -24.162
-	delta_h -0 kJ
+          Cu0.9Cu0.2S + H+ = 0.9 Cu+2 + 0.2 Cu+ + HS-
+          log_k -24.162
+          delta_h -0 kJ
 Covellite
-	CuS + H+ = Cu+2 + HS-
-	log_k -22.3
-	delta_h 97 kJ
+          CuS + H+ = Cu+2 + HS-
+          log_k -22.3
+          delta_h 97 kJ
 Chalcopyrite
-	CuFeS2 + 2 H+ = Cu+2 + Fe+2 + 2 HS-
-	log_k -35.27
-	delta_h 148.448 kJ
+          CuFeS2 + 2 H+ = Cu+2 + Fe+2 + 2 HS-
+          log_k -35.27
+          delta_h 148.448 kJ
 Acanthite
-	Ag2S + H+ = 2 Ag+ + HS-
-	log_k -36.22
-	delta_h 227 kJ
+          Ag2S + H+ = 2 Ag+ + HS-
+          log_k -36.22
+          delta_h 227 kJ
 NiS(alpha)
-	NiS + H+ = Ni+2 + HS-
-	log_k -5.6
-	delta_h -0 kJ
+          NiS + H+ = Ni+2 + HS-
+          log_k -5.6
+          delta_h -0 kJ
 NiS(beta)
-	NiS + H+ = Ni+2 + HS-
-	log_k -11.1
-	delta_h -0 kJ
+          NiS + H+ = Ni+2 + HS-
+          log_k -11.1
+          delta_h -0 kJ
 NiS(gamma)
-	NiS + H+ = Ni+2 + HS-
-	log_k -12.8
-	delta_h -0 kJ
+          NiS + H+ = Ni+2 + HS-
+          log_k -12.8
+          delta_h -0 kJ
 CoS(alpha)
-	CoS + H+ = Co+2 + HS-
-	log_k -7.44
-	delta_h -0 kJ
+          CoS + H+ = Co+2 + HS-
+          log_k -7.44
+          delta_h -0 kJ
 CoS(beta)
-	CoS + H+ = Co+2 + HS-
-	log_k -11.07
-	delta_h -0 kJ
+          CoS + H+ = Co+2 + HS-
+          log_k -11.07
+          delta_h -0 kJ
 FeS(ppt)
-	FeS + H+ = Fe+2 + HS-
-	log_k -2.95
-	delta_h -11 kJ
+          FeS + H+ = Fe+2 + HS-
+          log_k -2.95
+          delta_h -11 kJ
 Greigite
-	Fe3S4 + 4 H+ = 2 Fe+3 + Fe+2 + 4 HS-
-	log_k -45.035
-	delta_h -0 kJ
+          Fe3S4 + 4 H+ = 2 Fe+3 + Fe+2 + 4 HS-
+          log_k -45.035
+          delta_h -0 kJ
 Mackinawite
-	FeS + H+ = Fe+2 + HS-
-	log_k -3.6
-	delta_h -0 kJ
+          FeS + H+ = Fe+2 + HS-
+          log_k -3.6
+          delta_h -0 kJ
 Pyrite
-	FeS2 + 2 H+ + 2 e- = Fe+2 + 2 HS-
-	log_k -18.5082
-	delta_h 49.844 kJ
+          FeS2 + 2 H+ + 2 e- = Fe+2 + 2 HS-
+          log_k -18.5082
+          delta_h 49.844 kJ
 MnS(grn)
-	MnS + H+ = Mn+2 + HS-
-	log_k 0.17
-	delta_h -32 kJ
+          MnS + H+ = Mn+2 + HS-
+          log_k 0.17
+          delta_h -32 kJ
 MnS(pnk)
-	MnS + H+ = Mn+2 + HS-
-	log_k 3.34
-	delta_h -0 kJ
+          MnS + H+ = Mn+2 + HS-
+          log_k 3.34
+          delta_h -0 kJ
 MoS2
-	MoS2 + 4 H2O = MoO4-2 + 6 H+ + 2 HS- + 2 e-
-	log_k -70.2596
-	delta_h 389.02 kJ
+          MoS2 + 4 H2O = MoO4-2 + 6 H+ + 2 HS- + 2 e-
+          log_k -70.2596
+          delta_h 389.02 kJ
 BeS
-	BeS + H+ = Be+2 + HS-
-	log_k 19.38
-	delta_h -0 kJ
+          BeS + H+ = Be+2 + HS-
+          log_k 19.38
+          delta_h -0 kJ
 BaS
-	BaS + H+ = Ba+2 + HS-
-	log_k 16.18
-	delta_h -0 kJ
+          BaS + H+ = Ba+2 + HS-
+          log_k 16.18
+          delta_h -0 kJ
 Hg2(Cyanide)2
-	Hg2(Cyanide)2 = Hg2+2 + 2 Cyanide-
-	log_k -39.3
-	delta_h -0 kJ
+          Hg2(Cyanide)2 = Hg2+2 + 2 Cyanide-
+          log_k -39.3
+          delta_h -0 kJ
 CuCyanide
-	CuCyanide = Cu+ + Cyanide-
-	log_k -19.5
-	delta_h -19 kJ
+          CuCyanide = Cu+ + Cyanide-
+          log_k -19.5
+          delta_h -19 kJ
 AgCyanide
-	AgCyanide = Ag+ + Cyanide-
-	log_k -15.74
-	delta_h 110.395 kJ
+          AgCyanide = Ag+ + Cyanide-
+          log_k -15.74
+          delta_h 110.395 kJ
 Ag2(Cyanide)2
-	Ag2(Cyanide)2 = 2 Ag+ + 2 Cyanide-
-	log_k -11.3289
-	delta_h -0 kJ
+          Ag2(Cyanide)2 = 2 Ag+ + 2 Cyanide-
+          log_k -11.3289
+          delta_h -0 kJ
 NaCyanide(cubic)
-	NaCyanide = Cyanide- + Na+
-	log_k 1.6012
-	delta_h 0.969 kJ
+          NaCyanide = Cyanide- + Na+
+          log_k 1.6012
+          delta_h 0.969 kJ
 KCyanide(cubic)
-	KCyanide = Cyanide- + K+
-	log_k 1.4188
-	delta_h 11.93 kJ
+          KCyanide = Cyanide- + K+
+          log_k 1.4188
+          delta_h 11.93 kJ
 Pb2Fe(Cyanide)6
-	Pb2Fe(Cyanide)6 = 2 Pb+2 + Fe+2 + 6 Cyanide-
-	log_k -53.42
-	delta_h -0 kJ
+          Pb2Fe(Cyanide)6 = 2 Pb+2 + Fe+2 + 6 Cyanide-
+          log_k -53.42
+          delta_h -0 kJ
 Zn2Fe(Cyanide)6
-	Zn2Fe(Cyanide)6 = 2 Zn+2 + Fe+2 + 6 Cyanide-
-	log_k -51.08
-	delta_h -0 kJ
+          Zn2Fe(Cyanide)6 = 2 Zn+2 + Fe+2 + 6 Cyanide-
+          log_k -51.08
+          delta_h -0 kJ
 Cd2Fe(Cyanide)6
-	Cd2Fe(Cyanide)6 = 2 Cd+2 + Fe+2 + 6 Cyanide-
-	log_k -52.78
-	delta_h -0 kJ
+          Cd2Fe(Cyanide)6 = 2 Cd+2 + Fe+2 + 6 Cyanide-
+          log_k -52.78
+          delta_h -0 kJ
 Ag4Fe(Cyanide)6
-	Ag4Fe(Cyanide)6 = 4 Ag+ + Fe+2 + 6 Cyanide-
-	log_k -79.47
-	delta_h -0 kJ
+          Ag4Fe(Cyanide)6 = 4 Ag+ + Fe+2 + 6 Cyanide-
+          log_k -79.47
+          delta_h -0 kJ
 Ag3Fe(Cyanide)6
-	Ag3Fe(Cyanide)6 = 3 Ag+ + Fe+3 + 6 Cyanide-
-	log_k -72.7867
-	delta_h -0 kJ
+          Ag3Fe(Cyanide)6 = 3 Ag+ + Fe+3 + 6 Cyanide-
+          log_k -72.7867
+          delta_h -0 kJ
 Mn3(Fe(Cyanide)6)2
-	Mn3(Fe(Cyanide)6)2 = 3 Mn+2 + 2 Fe+3 + 12 Cyanide-
-	log_k -105.4
-	delta_h -0 kJ
+          Mn3(Fe(Cyanide)6)2 = 3 Mn+2 + 2 Fe+3 + 12 Cyanide-
+          log_k -105.4
+          delta_h -0 kJ
 Sb2Se3
-	Sb2Se3 + 6 H2O = 2 Sb(OH)3 + 3 HSe- + 3 H+
-	log_k -67.7571
-	delta_h 343.046 kJ
+          Sb2Se3 + 6 H2O = 2 Sb(OH)3 + 3 HSe- + 3 H+
+          log_k -67.7571
+          delta_h 343.046 kJ
 SnSe
-	SnSe + 2 H2O = Sn(OH)2 + H+ + HSe-
-	log_k -30.494
-	delta_h -0 kJ
+          SnSe + 2 H2O = Sn(OH)2 + H+ + HSe-
+          log_k -30.494
+          delta_h -0 kJ
 SnSe2
-	SnSe2 + 6 H2O = Sn(OH)6-2 + 4 H+ + 2 HSe-
-	log_k -65.1189
-	delta_h -0 kJ
+          SnSe2 + 6 H2O = Sn(OH)6-2 + 4 H+ + 2 HSe-
+          log_k -65.1189
+          delta_h -0 kJ
 Clausthalite
-	PbSe + H+ = Pb+2 + HSe-
-	log_k -27.1
-	delta_h 119.72 kJ
+          PbSe + H+ = Pb+2 + HSe-
+          log_k -27.1
+          delta_h 119.72 kJ
 Tl2Se
-	Tl2Se + H+ = 2 Tl+ + HSe-
-	log_k -18.1
-	delta_h 85.62 kJ
+          Tl2Se + H+ = 2 Tl+ + HSe-
+          log_k -18.1
+          delta_h 85.62 kJ
 ZnSe
-	ZnSe + H+ = Zn+2 + HSe-
-	log_k -14.4
-	delta_h 25.51 kJ
+          ZnSe + H+ = Zn+2 + HSe-
+          log_k -14.4
+          delta_h 25.51 kJ
 CdSe
-	CdSe + H+ = Cd+2 + HSe-
-	log_k -20.2
-	delta_h 75.9814 kJ
+          CdSe + H+ = Cd+2 + HSe-
+          log_k -20.2
+          delta_h 75.9814 kJ
 HgSe
-	HgSe + 2 H2O = Hg(OH)2 + H+ + HSe-
-	log_k -55.694
-	delta_h -0 kJ
+          HgSe + 2 H2O = Hg(OH)2 + H+ + HSe-
+          log_k -55.694
+          delta_h -0 kJ
 Cu2Se(alpha)
-	Cu2Se + H+ = 2 Cu+ + HSe-
-	log_k -45.8
-	delta_h 214.263 kJ
+          Cu2Se + H+ = 2 Cu+ + HSe-
+          log_k -45.8
+          delta_h 214.263 kJ
 Cu3Se2
-	Cu3Se2 + 2 H+ = 2 HSe- + 2 Cu+ + Cu+2
-	log_k -63.4911
-	delta_h 340.327 kJ
+          Cu3Se2 + 2 H+ = 2 HSe- + 2 Cu+ + Cu+2
+          log_k -63.4911
+          delta_h 340.327 kJ
 CuSe
-	CuSe + H+ = Cu+2 + HSe-
-	log_k -33.1
-	delta_h 121.127 kJ
+          CuSe + H+ = Cu+2 + HSe-
+          log_k -33.1
+          delta_h 121.127 kJ
 CuSe2
-	CuSe2 + 2 H+ + 2 e- = 2 HSe- + Cu+2
-	log_k -33.3655
-	delta_h 140.582 kJ
+          CuSe2 + 2 H+ + 2 e- = 2 HSe- + Cu+2
+          log_k -33.3655
+          delta_h 140.582 kJ
 Ag2Se
-	Ag2Se + H+ = 2 Ag+ + HSe-
-	log_k -48.7
-	delta_h 265.48 kJ
+          Ag2Se + H+ = 2 Ag+ + HSe-
+          log_k -48.7
+          delta_h 265.48 kJ
 NiSe
-	NiSe + H+ = Ni+2 + HSe-
-	log_k -17.7
-	delta_h -0 kJ
+          NiSe + H+ = Ni+2 + HSe-
+          log_k -17.7
+          delta_h -0 kJ
 CoSe
-	CoSe + H+ = Co+2 + HSe-
-	log_k -16.2
-	delta_h -0 kJ
+          CoSe + H+ = Co+2 + HSe-
+          log_k -16.2
+          delta_h -0 kJ
 FeSe
-	FeSe + H+ = Fe+2 + HSe-
-	log_k -11
-	delta_h 2.092 kJ
+          FeSe + H+ = Fe+2 + HSe-
+          log_k -11
+          delta_h 2.092 kJ
 Ferroselite
-	FeSe2 + 2 H+ + 2 e- = 2 HSe- + Fe+2
-	log_k -18.5959
-	delta_h 47.2792 kJ
+          FeSe2 + 2 H+ + 2 e- = 2 HSe- + Fe+2
+          log_k -18.5959
+          delta_h 47.2792 kJ
 MnSe
-	MnSe + H+ = Mn+2 + HSe-
-	log_k 3.5
-	delta_h -98.15 kJ
+          MnSe + H+ = Mn+2 + HSe-
+          log_k 3.5
+          delta_h -98.15 kJ
 AlSb
-	AlSb + 3 H2O = Sb(OH)3 + 6 e- + Al+3 + 3 H+
-	log_k 65.6241
-	delta_h -0 kJ
+          AlSb + 3 H2O = Sb(OH)3 + 6 e- + Al+3 + 3 H+
+          log_k 65.6241
+          delta_h -0 kJ
 ZnSb
-	ZnSb + 3 H2O = Sb(OH)3 + 5 e- + Zn+2 + 3 H+
-	log_k 11.0138
-	delta_h -54.8773 kJ
+          ZnSb + 3 H2O = Sb(OH)3 + 5 e- + Zn+2 + 3 H+
+          log_k 11.0138
+          delta_h -54.8773 kJ
 CdSb
-	CdSb + 3 H2O = Sb(OH)3 + 5 e- + 3 H+ + Cd+2
-	log_k -0.3501
-	delta_h 22.36 kJ
+          CdSb + 3 H2O = Sb(OH)3 + 5 e- + 3 H+ + Cd+2
+          log_k -0.3501
+          delta_h 22.36 kJ
 Cu2Sb:3H2O
-	Cu2Sb:3H2O = Sb(OH)3 + 6 e- + 3 H+ + Cu+ + Cu+2
-	log_k -34.8827
-	delta_h 233.237 kJ
+          Cu2Sb:3H2O = Sb(OH)3 + 6 e- + 3 H+ + Cu+ + Cu+2
+          log_k -34.8827
+          delta_h 233.237 kJ
 Cu3Sb
-	Cu3Sb + 3 H2O = Sb(OH)3 + 6 e- + 3 H+ + 3 Cu+
-	log_k -42.5937
-	delta_h 308.131 kJ
+          Cu3Sb + 3 H2O = Sb(OH)3 + 6 e- + 3 H+ + 3 Cu+
+          log_k -42.5937
+          delta_h 308.131 kJ
 #Ag4Sb
-#	Ag4Sb + 3H2O = Sb(OH)3 + 6e- + 3Ag+ + 3H+
-#	log_k	-56.1818
-#	delta_h	-0	kJ
+#         Ag4Sb + 3H2O = Sb(OH)3 + 6e- + 3Ag+ + 3H+
+#         log_k     -56.1818
+#         delta_h   -0        kJ
 Breithauptite
-	NiSb + 3 H2O = Sb(OH)3 + 5 e- + 3 H+ + Ni+2
-	log_k -18.5225
-	delta_h 96.0019 kJ
+          NiSb + 3 H2O = Sb(OH)3 + 5 e- + 3 H+ + Ni+2
+          log_k -18.5225
+          delta_h 96.0019 kJ
 MnSb
-	MnSb + 3 H2O = Mn+3 + Sb(OH)3 + 6 e- + 3 H+
-	log_k -2.9099
-	delta_h 21.1083 kJ
+          MnSb + 3 H2O = Mn+3 + Sb(OH)3 + 6 e- + 3 H+
+          log_k -2.9099
+          delta_h 21.1083 kJ
 Mn2Sb
-	Mn2Sb + 3 H2O = 2 Mn+2 + Sb(OH)3 + 7 e- + 3 H+
-	log_k 61.0796
-	delta_h -0 kJ
+          Mn2Sb + 3 H2O = 2 Mn+2 + Sb(OH)3 + 7 e- + 3 H+
+          log_k 61.0796
+          delta_h -0 kJ
 USb2
-	USb2 + 8 H2O = UO2+2 + 2 Sb(OH)3 + 12 e- + 10 H+
-	log_k 29.5771
-	delta_h -103.56 kJ
+          USb2 + 8 H2O = UO2+2 + 2 Sb(OH)3 + 12 e- + 10 H+
+          log_k 29.5771
+          delta_h -103.56 kJ
 U3Sb4
-	U3Sb4 + 12 H2O = 3 U+4 + 4 Sb(OH)3 + 24 e- + 12 H+
-	log_k 152.383
-	delta_h -986.04 kJ
+          U3Sb4 + 12 H2O = 3 U+4 + 4 Sb(OH)3 + 24 e- + 12 H+
+          log_k 152.383
+          delta_h -986.04 kJ
 Mg2Sb3
-	Mg2Sb3 + 9 H2O = 2 Mg+2 + 3 Sb(OH)3 + 9 H+ + 13 e-
-	log_k 74.6838
-	delta_h -0 kJ
+          Mg2Sb3 + 9 H2O = 2 Mg+2 + 3 Sb(OH)3 + 9 H+ + 13 e-
+          log_k 74.6838
+          delta_h -0 kJ
 Ca3Sb2
-	Ca3Sb2 + 6 H2O = 3 Ca+2 + 2 Sb(OH)3 + 6 H+ + 12 e-
-	log_k 142.974
-	delta_h -732.744 kJ
+          Ca3Sb2 + 6 H2O = 3 Ca+2 + 2 Sb(OH)3 + 6 H+ + 12 e-
+          log_k 142.974
+          delta_h -732.744 kJ
 NaSb
-	NaSb + 3 H2O = Na+ + Sb(OH)3 + 3 H+ + 4 e-
-	log_k 23.1658
-	delta_h -93.45 kJ
+          NaSb + 3 H2O = Na+ + Sb(OH)3 + 3 H+ + 4 e-
+          log_k 23.1658
+          delta_h -93.45 kJ
 Na3Sb
-	Na3Sb + 3 H2O = 3 Na+ + Sb(OH)3 + 3 H+ + 6 e-
-	log_k 94.4517
-	delta_h -432.13 kJ
+          Na3Sb + 3 H2O = 3 Na+ + Sb(OH)3 + 3 H+ + 6 e-
+          log_k 94.4517
+          delta_h -432.13 kJ
 SeO2
-	SeO2 + H2O = HSeO3- + H+
-	log_k 0.1246
-	delta_h 1.4016 kJ
+          SeO2 + H2O = HSeO3- + H+
+          log_k 0.1246
+          delta_h 1.4016 kJ
 SeO3
-	SeO3 + H2O = SeO4-2 + 2 H+
-	log_k 21.044
-	delta_h -146.377 kJ
+          SeO3 + H2O = SeO4-2 + 2 H+
+          log_k 21.044
+          delta_h -146.377 kJ
 Sb2O5
-	Sb2O5 + 7 H2O = 2 Sb(OH)6- + 2 H+
-	log_k -9.6674
-	delta_h -0 kJ
+          Sb2O5 + 7 H2O = 2 Sb(OH)6- + 2 H+
+          log_k -9.6674
+          delta_h -0 kJ
 SbO2
-	SbO2 + 4 H2O = Sb(OH)6- + e- + 2 H+
-	log_k -27.8241
-	delta_h -0 kJ
+          SbO2 + 4 H2O = Sb(OH)6- + e- + 2 H+
+          log_k -27.8241
+          delta_h -0 kJ
 Sb2O4
-	Sb2O4 + 2 H2O + 2 H+ + 2 e- = 2 Sb(OH)3
-	log_k 3.4021
-	delta_h -68.04 kJ
+          Sb2O4 + 2 H2O + 2 H+ + 2 e- = 2 Sb(OH)3
+          log_k 3.4021
+          delta_h -68.04 kJ
 Sb4O6(cubic)
-	Sb4O6 + 6 H2O = 4 Sb(OH)3
-	log_k -18.2612
-	delta_h 61.1801 kJ
+          Sb4O6 + 6 H2O = 4 Sb(OH)3
+          log_k -18.2612
+          delta_h 61.1801 kJ
 Sb4O6(orth)
-	Sb4O6 + 6 H2O = 4 Sb(OH)3
-	log_k -17.9012
-	delta_h 37.6801 kJ
+          Sb4O6 + 6 H2O = 4 Sb(OH)3
+          log_k -17.9012
+          delta_h 37.6801 kJ
 Sb(OH)3
-	Sb(OH)3 = Sb(OH)3
-	log_k -7.1099
-	delta_h 30.1248 kJ
+          Sb(OH)3 = Sb(OH)3
+          log_k -7.1099
+          delta_h 30.1248 kJ
 Senarmontite
-	Sb2O3 + 3 H2O = 2 Sb(OH)3
-	log_k -12.3654
-	delta_h 30.6478 kJ
+          Sb2O3 + 3 H2O = 2 Sb(OH)3
+          log_k -12.3654
+          delta_h 30.6478 kJ
 Valentinite
-	Sb2O3 + 3 H2O = 2 Sb(OH)3
-	log_k -8.4806
-	delta_h 19.0163 kJ
+          Sb2O3 + 3 H2O = 2 Sb(OH)3
+          log_k -8.4806
+          delta_h 19.0163 kJ
 Chalcedony
-	SiO2 + 2 H2O = H4SiO4
-	log_k -3.55
-	delta_h 19.7 kJ
+          SiO2 + 2 H2O = H4SiO4
+          log_k -3.55
+          delta_h 19.7 kJ
 Cristobalite
-	SiO2 + 2 H2O = H4SiO4
-	log_k -3.35
-	delta_h 20.006 kJ
+          SiO2 + 2 H2O = H4SiO4
+          log_k -3.35
+          delta_h 20.006 kJ
 Quartz
-	SiO2 + 2 H2O = H4SiO4
-	log_k -4
-	delta_h 22.36 kJ
+          SiO2 + 2 H2O = H4SiO4
+          log_k -4
+          delta_h 22.36 kJ
 SiO2(am-gel)
-	SiO2 + 2 H2O = H4SiO4
-	log_k -2.71
-	delta_h 14 kJ
+          SiO2 + 2 H2O = H4SiO4
+          log_k -2.71
+          delta_h 14 kJ
 SiO2(am-ppt)
-	SiO2 + 2 H2O = H4SiO4
-	log_k -2.74
-	delta_h 15.15 kJ
+          SiO2 + 2 H2O = H4SiO4
+          log_k -2.74
+          delta_h 15.15 kJ
 SnO
-	SnO + H2O = Sn(OH)2
-	log_k -4.9141
-	delta_h -0 kJ
+          SnO + H2O = Sn(OH)2
+          log_k -4.9141
+          delta_h -0 kJ
 SnO2
-	SnO2 + 4 H2O = Sn(OH)6-2 + 2 H+
-	log_k -28.9749
-	delta_h -0 kJ
+          SnO2 + 4 H2O = Sn(OH)6-2 + 2 H+
+          log_k -28.9749
+          delta_h -0 kJ
 Sn(OH)2
-	Sn(OH)2 = Sn(OH)2
-	log_k -5.4309
-	delta_h -0 kJ
+          Sn(OH)2 = Sn(OH)2
+          log_k -5.4309
+          delta_h -0 kJ
 Sn(OH)4
-	Sn(OH)4 + 2 H2O = Sn(OH)6-2 + 2 H+
-	log_k -22.2808
-	delta_h -0 kJ
+          Sn(OH)4 + 2 H2O = Sn(OH)6-2 + 2 H+
+          log_k -22.2808
+          delta_h -0 kJ
 H2Sn(OH)6
-	H2Sn(OH)6 = Sn(OH)6-2 + 2 H+
-	log_k -23.5281
-	delta_h -0 kJ
+          H2Sn(OH)6 = Sn(OH)6-2 + 2 H+
+          log_k -23.5281
+          delta_h -0 kJ
 Massicot
-	PbO + 2 H+ = Pb+2 + H2O
-	log_k 12.894
-	delta_h -66.848 kJ
+          PbO + 2 H+ = Pb+2 + H2O
+          log_k 12.894
+          delta_h -66.848 kJ
 Litharge
-	PbO + 2 H+ = Pb+2 + H2O
-	log_k 12.694
-	delta_h -65.501 kJ
+          PbO + 2 H+ = Pb+2 + H2O
+          log_k 12.694
+          delta_h -65.501 kJ
 PbO:0.3H2O
-	PbO:0.33H2O + 2 H+ = Pb+2 + 1.33 H2O
-	log_k 12.98
-	delta_h -0 kJ
+          PbO:0.33H2O + 2 H+ = Pb+2 + 1.33 H2O
+          log_k 12.98
+          delta_h -0 kJ
 Plattnerite
-	PbO2 + 4 H+ + 2 e- = Pb+2 + 2 H2O
-	log_k 49.6001
-	delta_h -296.27 kJ
+          PbO2 + 4 H+ + 2 e- = Pb+2 + 2 H2O
+          log_k 49.6001
+          delta_h -296.27 kJ
 Pb(OH)2
-	Pb(OH)2 + 2 H+ = Pb+2 + 2 H2O
-	log_k 8.15
-	delta_h -58.5342 kJ
+          Pb(OH)2 + 2 H+ = Pb+2 + 2 H2O
+          log_k 8.15
+          delta_h -58.5342 kJ
 Pb2O(OH)2
-	Pb2O(OH)2 + 4 H+ = 2 Pb+2 + 3 H2O
-	log_k 26.188
-	delta_h -0 kJ
+          Pb2O(OH)2 + 4 H+ = 2 Pb+2 + 3 H2O
+          log_k 26.188
+          delta_h -0 kJ
 Al(OH)3(am)
-	Al(OH)3 + 3 H+ = Al+3 + 3 H2O
-	log_k 10.8
-	delta_h -111 kJ
+          Al(OH)3 + 3 H+ = Al+3 + 3 H2O
+          log_k 10.8
+          delta_h -111 kJ
 Boehmite
-	AlOOH + 3 H+ = Al+3 + 2 H2O
-	log_k 8.578
-	delta_h -117.696 kJ
+          AlOOH + 3 H+ = Al+3 + 2 H2O
+          log_k 8.578
+          delta_h -117.696 kJ
 Diaspore
-	AlOOH + 3 H+ = Al+3 + 2 H2O
-	log_k 6.873
-	delta_h -103.052 kJ
+          AlOOH + 3 H+ = Al+3 + 2 H2O
+          log_k 6.873
+          delta_h -103.052 kJ
 Gibbsite
-	Al(OH)3 + 3 H+ = Al+3 + 3 H2O
-	log_k 8.291
-	delta_h -95.3952 kJ
+          Al(OH)3 + 3 H+ = Al+3 + 3 H2O
+          log_k 8.291
+          delta_h -95.3952 kJ
 Tl2O
-	Tl2O + 2 H+ = 2 Tl+ + H2O
-	log_k 27.0915
-	delta_h -96.41 kJ
+          Tl2O + 2 H+ = 2 Tl+ + H2O
+          log_k 27.0915
+          delta_h -96.41 kJ
 TlOH
-	TlOH + H+ = Tl+ + H2O
-	log_k 12.9186
-	delta_h -41.57 kJ
+          TlOH + H+ = Tl+ + H2O
+          log_k 12.9186
+          delta_h -41.57 kJ
 Avicennite
-	Tl2O3 + 3 H2O = 2 Tl(OH)3
-	log_k -13
-	delta_h -0 kJ
+          Tl2O3 + 3 H2O = 2 Tl(OH)3
+          log_k -13
+          delta_h -0 kJ
 Tl(OH)3
-	Tl(OH)3 = Tl(OH)3
-	log_k -5.441
-	delta_h -0 kJ
+          Tl(OH)3 = Tl(OH)3
+          log_k -5.441
+          delta_h -0 kJ
 Zn(OH)2(am)
-	Zn(OH)2 + 2 H+ = Zn+2 + 2 H2O
-	log_k 12.474
-	delta_h -80.62 kJ
+          Zn(OH)2 + 2 H+ = Zn+2 + 2 H2O
+          log_k 12.474
+          delta_h -80.62 kJ
 Zn(OH)2
-	Zn(OH)2 + 2 H+ = Zn+2 + 2 H2O
-	log_k 12.2
-	delta_h -0 kJ
+          Zn(OH)2 + 2 H+ = Zn+2 + 2 H2O
+          log_k 12.2
+          delta_h -0 kJ
 Zn(OH)2(beta)
-	Zn(OH)2 + 2 H+ = Zn+2 + 2 H2O
-	log_k 11.754
-	delta_h -83.14 kJ
+          Zn(OH)2 + 2 H+ = Zn+2 + 2 H2O
+          log_k 11.754
+          delta_h -83.14 kJ
 Zn(OH)2(gamma)
-	Zn(OH)2 + 2 H+ = Zn+2 + 2 H2O
-	log_k 11.734
-	delta_h -0 kJ
+          Zn(OH)2 + 2 H+ = Zn+2 + 2 H2O
+          log_k 11.734
+          delta_h -0 kJ
 Zn(OH)2(epsilon)
-	Zn(OH)2 + 2 H+ = Zn+2 + 2 H2O
-	log_k 11.534
-	delta_h -81.8 kJ
+          Zn(OH)2 + 2 H+ = Zn+2 + 2 H2O
+          log_k 11.534
+          delta_h -81.8 kJ
 ZnO(active)
-	ZnO + 2 H+ = Zn+2 + H2O
-	log_k 11.1884
-	delta_h -88.76 kJ
+          ZnO + 2 H+ = Zn+2 + H2O
+          log_k 11.1884
+          delta_h -88.76 kJ
 Zincite
-	ZnO + 2 H+ = Zn+2 + H2O
-	log_k 11.334
-	delta_h -89.62 kJ
+          ZnO + 2 H+ = Zn+2 + H2O
+          log_k 11.334
+          delta_h -89.62 kJ
 Cd(OH)2(am)
-	Cd(OH)2 + 2 H+ = Cd+2 + 2 H2O
-	log_k 13.73
-	delta_h -86.9017 kJ
+          Cd(OH)2 + 2 H+ = Cd+2 + 2 H2O
+          log_k 13.73
+          delta_h -86.9017 kJ
 Cd(OH)2
-	Cd(OH)2 + 2 H+ = Cd+2 + 2 H2O
-	log_k 13.644
-	delta_h -94.62 kJ
+          Cd(OH)2 + 2 H+ = Cd+2 + 2 H2O
+          log_k 13.644
+          delta_h -94.62 kJ
 Monteponite
-	CdO + 2 H+ = Cd+2 + H2O
-	log_k 15.1034
-	delta_h -103.4 kJ
+          CdO + 2 H+ = Cd+2 + H2O
+          log_k 15.1034
+          delta_h -103.4 kJ
 Hg2(OH)2
-	Hg2(OH)2 + 2 H+ = Hg2+2 + 2 H2O
-	log_k 5.2603
-	delta_h -0 kJ
+          Hg2(OH)2 + 2 H+ = Hg2+2 + 2 H2O
+          log_k 5.2603
+          delta_h -0 kJ
 Montroydite
-	HgO + H2O = Hg(OH)2
-	log_k -3.64
-	delta_h -38.9 kJ
+          HgO + H2O = Hg(OH)2
+          log_k -3.64
+          delta_h -38.9 kJ
 Hg(OH)2
-	Hg(OH)2 = Hg(OH)2
-	log_k -3.4963
-	delta_h -0 kJ
+          Hg(OH)2 = Hg(OH)2
+          log_k -3.4963
+          delta_h -0 kJ
 Cuprite
-	Cu2O + 2 H+ = 2 Cu+ + H2O
-	log_k -1.406
-	delta_h -124.02 kJ
+          Cu2O + 2 H+ = 2 Cu+ + H2O
+          log_k -1.406
+          delta_h -124.02 kJ
 Cu(OH)2
-	Cu(OH)2 + 2 H+ = Cu+2 + 2 H2O
-	log_k 8.674
-	delta_h -56.42 kJ
+          Cu(OH)2 + 2 H+ = Cu+2 + 2 H2O
+          log_k 8.674
+          delta_h -56.42 kJ
 Tenorite
-	CuO + 2 H+ = Cu+2 + H2O
-	log_k 7.644
-	delta_h -64.867 kJ
+          CuO + 2 H+ = Cu+2 + H2O
+          log_k 7.644
+          delta_h -64.867 kJ
 Ag2O
-	Ag2O + 2 H+ = 2 Ag+ + H2O
-	log_k 12.574
-	delta_h -45.62 kJ
+          Ag2O + 2 H+ = 2 Ag+ + H2O
+          log_k 12.574
+          delta_h -45.62 kJ
 Ni(OH)2
-	Ni(OH)2 + 2 H+ = Ni+2 + 2 H2O
-	log_k 12.794
-	delta_h -95.96 kJ
+          Ni(OH)2 + 2 H+ = Ni+2 + 2 H2O
+          log_k 12.794
+          delta_h -95.96 kJ
 Bunsenite
-	NiO + 2 H+ = Ni+2 + H2O
-	log_k 12.4456
-	delta_h -100.13 kJ
+          NiO + 2 H+ = Ni+2 + H2O
+          log_k 12.4456
+          delta_h -100.13 kJ
 CoO
-	CoO + 2 H+ = Co+2 + H2O
-	log_k 13.5864
-	delta_h -106.295 kJ
+          CoO + 2 H+ = Co+2 + H2O
+          log_k 13.5864
+          delta_h -106.295 kJ
 Co(OH)2
-	Co(OH)2 + 2 H+ = Co+2 + 2 H2O
-	log_k 13.094
-	delta_h -0 kJ
+          Co(OH)2 + 2 H+ = Co+2 + 2 H2O
+          log_k 13.094
+          delta_h -0 kJ
 Co(OH)3
-	Co(OH)3 + 3 H+ = Co+3 + 3 H2O
-	log_k -2.309
-	delta_h -92.43 kJ
+          Co(OH)3 + 3 H+ = Co+3 + 3 H2O
+          log_k -2.309
+          delta_h -92.43 kJ
 #Wustite-0.11
-#	WUSTITE-0.11 + 2H+ = 0.947Fe+2 + H2O
-#	log_k	11.6879
-#	delta_h	-103.938	kJ
+#         WUSTITE-0.11 + 2H+ = 0.947Fe+2 + H2O
+#         log_k     11.6879
+#         delta_h   -103.938  kJ
 Fe(OH)2
-	Fe(OH)2 + 2 H+ = Fe+2 + 2 H2O
-	log_k 13.564
-	delta_h -0 kJ
+          Fe(OH)2 + 2 H+ = Fe+2 + 2 H2O
+          log_k 13.564
+          delta_h -0 kJ
 Ferrihydrite
-	Fe(OH)3 + 3 H+ = Fe+3 + 3 H2O
-	log_k 3.191
-	delta_h -73.374 kJ
+          Fe(OH)3 + 3 H+ = Fe+3 + 3 H2O
+          log_k 3.191
+          delta_h -73.374 kJ
 Fe3(OH)8
-	Fe3(OH)8 + 8 H+ = 2 Fe+3 + Fe+2 + 8 H2O
-	log_k 20.222
-	delta_h -0 kJ
+          Fe3(OH)8 + 8 H+ = 2 Fe+3 + Fe+2 + 8 H2O
+          log_k 20.222
+          delta_h -0 kJ
 Goethite
-	FeOOH + 3 H+ = Fe+3 + 2 H2O
-	log_k 0.491
-	delta_h -60.5843 kJ
+          FeOOH + 3 H+ = Fe+3 + 2 H2O
+          log_k 0.491
+          delta_h -60.5843 kJ
 Pyrolusite
-	MnO2 + 4 H+ + 2 e- = Mn+2 + 2 H2O
-	log_k 41.38
-	delta_h -272 kJ
+          MnO2 + 4 H+ + 2 e- = Mn+2 + 2 H2O
+          log_k 41.38
+          delta_h -272 kJ
 Birnessite
-	MnO2 + 4 H+ + e- = Mn+3 + 2 H2O
-	log_k 18.091
-	delta_h -0 kJ
+          MnO2 + 4 H+ + e- = Mn+3 + 2 H2O
+          log_k 18.091
+          delta_h -0 kJ
 Nsutite
-	MnO2 + 4 H+ + e- = Mn+3 + 2 H2O
-	log_k 17.504
-	delta_h -0 kJ
+          MnO2 + 4 H+ + e- = Mn+3 + 2 H2O
+          log_k 17.504
+          delta_h -0 kJ
 Pyrochroite
-	Mn(OH)2 + 2 H+ = Mn+2 + 2 H2O
-	log_k 15.194
-	delta_h -97.0099 kJ
+          Mn(OH)2 + 2 H+ = Mn+2 + 2 H2O
+          log_k 15.194
+          delta_h -97.0099 kJ
 Manganite
-	MnOOH + 3 H+ + e- = Mn+2 + 2 H2O
-	log_k 25.34
-	delta_h -0 kJ
+          MnOOH + 3 H+ + e- = Mn+2 + 2 H2O
+          log_k 25.34
+          delta_h -0 kJ
 Cr(OH)2
-	Cr(OH)2 + 2 H+ = Cr+2 + 2 H2O
-	log_k 10.8189
-	delta_h -35.6058 kJ
+          Cr(OH)2 + 2 H+ = Cr+2 + 2 H2O
+          log_k 10.8189
+          delta_h -35.6058 kJ
 Cr(OH)3(am)
-	Cr(OH)3 + H+ = Cr(OH)2+ + H2O
-	log_k -0.75
-	delta_h -0 kJ
+          Cr(OH)3 + H+ = Cr(OH)2+ + H2O
+          log_k -0.75
+          delta_h -0 kJ
 Cr(OH)3
-	Cr(OH)3 + H+ = Cr(OH)2+ + H2O
-	log_k 1.3355
-	delta_h -29.7692 kJ
+          Cr(OH)3 + H+ = Cr(OH)2+ + H2O
+          log_k 1.3355
+          delta_h -29.7692 kJ
 CrO3
-	CrO3 + H2O = CrO4-2 + 2 H+
-	log_k -3.2105
-	delta_h -5.2091 kJ
+          CrO3 + H2O = CrO4-2 + 2 H+
+          log_k -3.2105
+          delta_h -5.2091 kJ
 MoO3
-	MoO3 + H2O = MoO4-2 + 2 H+
-	log_k -8
-	delta_h -0 kJ
+          MoO3 + H2O = MoO4-2 + 2 H+
+          log_k -8
+          delta_h -0 kJ
 VO
-	VO + 2 H+ = V+3 + H2O + e-
-	log_k 14.7563
-	delta_h -113.041 kJ
+          VO + 2 H+ = V+3 + H2O + e-
+          log_k 14.7563
+          delta_h -113.041 kJ
 V(OH)3
-	V(OH)3 + 3 H+ = V+3 + 3 H2O
-	log_k 7.591
-	delta_h -0 kJ
+          V(OH)3 + 3 H+ = V+3 + 3 H2O
+          log_k 7.591
+          delta_h -0 kJ
 VO(OH)2
-	VO(OH)2 + 2 H+ = VO+2 + 2 H2O
-	log_k 5.1506
-	delta_h -0 kJ
+          VO(OH)2 + 2 H+ = VO+2 + 2 H2O
+          log_k 5.1506
+          delta_h -0 kJ
 Uraninite
-	UO2 + 4 H+ = U+4 + 2 H2O
-	log_k -4.6693
-	delta_h -77.86 kJ
+          UO2 + 4 H+ = U+4 + 2 H2O
+          log_k -4.6693
+          delta_h -77.86 kJ
 UO2(am)
-	UO2 + 4 H+ = U+4 + 2 H2O
-	log_k 0.934
-	delta_h -109.746 kJ
+          UO2 + 4 H+ = U+4 + 2 H2O
+          log_k 0.934
+          delta_h -109.746 kJ
 UO3
-	UO3 + 2 H+ = UO2+2 + H2O
-	log_k 7.7
-	delta_h -81.0299 kJ
+          UO3 + 2 H+ = UO2+2 + H2O
+          log_k 7.7
+          delta_h -81.0299 kJ
 Gummite
-	UO3 + 2 H+ = UO2+2 + H2O
-	log_k 7.6718
-	delta_h -81.0299 kJ
+          UO3 + 2 H+ = UO2+2 + H2O
+          log_k 7.6718
+          delta_h -81.0299 kJ
 UO2(OH)2(beta)
-	UO2(OH)2 + 2 H+ = UO2+2 + 2 H2O
-	log_k 5.6116
-	delta_h -56.7599 kJ
+          UO2(OH)2 + 2 H+ = UO2+2 + 2 H2O
+          log_k 5.6116
+          delta_h -56.7599 kJ
 Schoepite
-	UO2(OH)2:H2O + 2 H+ = UO2+2 + 3 H2O
-	log_k 5.994
-	delta_h -49.79 kJ
+          UO2(OH)2:H2O + 2 H+ = UO2+2 + 3 H2O
+          log_k 5.994
+          delta_h -49.79 kJ
 Be(OH)2(am)
-	Be(OH)2 + 2 H+ = Be+2 + 2 H2O
-	log_k 7.194
-	delta_h -0 kJ
+          Be(OH)2 + 2 H+ = Be+2 + 2 H2O
+          log_k 7.194
+          delta_h -0 kJ
 Be(OH)2(alpha)
-	Be(OH)2 + 2 H+ = Be+2 + 2 H2O
-	log_k 6.894
-	delta_h -0 kJ
+          Be(OH)2 + 2 H+ = Be+2 + 2 H2O
+          log_k 6.894
+          delta_h -0 kJ
 Be(OH)2(beta)
-	Be(OH)2 + 2 H+ = Be+2 + 2 H2O
-	log_k 6.494
-	delta_h -0 kJ
+          Be(OH)2 + 2 H+ = Be+2 + 2 H2O
+          log_k 6.494
+          delta_h -0 kJ
 Brucite
-	Mg(OH)2 + 2 H+ = Mg+2 + 2 H2O
-	log_k 16.844
-	delta_h -113.996 kJ
+          Mg(OH)2 + 2 H+ = Mg+2 + 2 H2O
+          log_k 16.844
+          delta_h -113.996 kJ
 Periclase
-	MgO + 2 H+ = Mg+2 + H2O
-	log_k 21.5841
-	delta_h -151.23 kJ
+          MgO + 2 H+ = Mg+2 + H2O
+          log_k 21.5841
+          delta_h -151.23 kJ
 Mg(OH)2(active)
-	Mg(OH)2 + 2 H+ = Mg+2 + 2 H2O
-	log_k 18.794
-	delta_h -0 kJ
+          Mg(OH)2 + 2 H+ = Mg+2 + 2 H2O
+          log_k 18.794
+          delta_h -0 kJ
 Lime
-	CaO + 2 H+ = Ca+2 + H2O
-	log_k 32.6993
-	delta_h -193.91 kJ
+          CaO + 2 H+ = Ca+2 + H2O
+          log_k 32.6993
+          delta_h -193.91 kJ
 Portlandite
-	Ca(OH)2 + 2 H+ = Ca+2 + 2 H2O
-	log_k 22.804
-	delta_h -128.62 kJ
+          Ca(OH)2 + 2 H+ = Ca+2 + 2 H2O
+          log_k 22.804
+          delta_h -128.62 kJ
 Ba(OH)2:8H2O
-	Ba(OH)2:8H2O + 2 H+ = Ba+2 + 10 H2O
-	log_k 24.394
-	delta_h -54.32 kJ
+          Ba(OH)2:8H2O + 2 H+ = Ba+2 + 10 H2O
+          log_k 24.394
+          delta_h -54.32 kJ
 Cu(SbO3)2
-	Cu(SbO3)2 + 6 H+ + 4 e- = 2 Sb(OH)3 + Cu+2
-	log_k 45.2105
-	delta_h -0 kJ
+          Cu(SbO3)2 + 6 H+ + 4 e- = 2 Sb(OH)3 + Cu+2
+          log_k 45.2105
+          delta_h -0 kJ
 Arsenolite
-	As4O6 + 6 H2O = 4 H3AsO3
-	log_k -2.76
-	delta_h 59.9567 kJ
+          As4O6 + 6 H2O = 4 H3AsO3
+          log_k -2.76
+          delta_h 59.9567 kJ
 Claudetite
-	As4O6 + 6 H2O = 4 H3AsO3
-	log_k -3.065
-	delta_h 55.6054 kJ
+          As4O6 + 6 H2O = 4 H3AsO3
+          log_k -3.065
+          delta_h 55.6054 kJ
 As2O5
-	As2O5 + 3 H2O = 2 H3AsO4
-	log_k 6.7061
-	delta_h -22.64 kJ
+          As2O5 + 3 H2O = 2 H3AsO4
+          log_k 6.7061
+          delta_h -22.64 kJ
 Pb2O3
-	Pb2O3 + 6 H+ + 2 e- = 2 Pb+2 + 3 H2O
-	log_k 61.04
-	delta_h -0 kJ
+          Pb2O3 + 6 H+ + 2 e- = 2 Pb+2 + 3 H2O
+          log_k 61.04
+          delta_h -0 kJ
 Minium
-	Pb3O4 + 8 H+ + 2 e- = 3 Pb+2 + 4 H2O
-	log_k 73.5219
-	delta_h -421.874 kJ
+          Pb3O4 + 8 H+ + 2 e- = 3 Pb+2 + 4 H2O
+          log_k 73.5219
+          delta_h -421.874 kJ
 Al2O3
-	Al2O3 + 6 H+ = 2 Al+3 + 3 H2O
-	log_k 19.6524
-	delta_h -258.59 kJ
+          Al2O3 + 6 H+ = 2 Al+3 + 3 H2O
+          log_k 19.6524
+          delta_h -258.59 kJ
 Co3O4
-	Co3O4 + 8 H+ = Co+2 + 2 Co+3 + 4 H2O
-	log_k -10.4956
-	delta_h -107.5 kJ
+          Co3O4 + 8 H+ = Co+2 + 2 Co+3 + 4 H2O
+          log_k -10.4956
+          delta_h -107.5 kJ
 CoFe2O4
-	CoFe2O4 + 8 H+ = Co+2 + 2 Fe+3 + 4 H2O
-	log_k -3.5281
-	delta_h -158.82 kJ
+          CoFe2O4 + 8 H+ = Co+2 + 2 Fe+3 + 4 H2O
+          log_k -3.5281
+          delta_h -158.82 kJ
 Magnetite
-	Fe3O4 + 8 H+ = 2 Fe+3 + Fe+2 + 4 H2O
-	log_k 3.4028
-	delta_h -208.526 kJ
+          Fe3O4 + 8 H+ = 2 Fe+3 + Fe+2 + 4 H2O
+          log_k 3.4028
+          delta_h -208.526 kJ
 Hercynite
-	FeAl2O4 + 8 H+ = Fe+2 + 2 Al+3 + 4 H2O
-	log_k 22.893
-	delta_h -313.92 kJ
+          FeAl2O4 + 8 H+ = Fe+2 + 2 Al+3 + 4 H2O
+          log_k 22.893
+          delta_h -313.92 kJ
 Hematite
-	Fe2O3 + 6 H+ = 2 Fe+3 + 3 H2O
-	log_k -1.418
-	delta_h -128.987 kJ
+          Fe2O3 + 6 H+ = 2 Fe+3 + 3 H2O
+          log_k -1.418
+          delta_h -128.987 kJ
 Maghemite
-	Fe2O3 + 6 H+ = 2 Fe+3 + 3 H2O
-	log_k 6.386
-	delta_h -0 kJ
+          Fe2O3 + 6 H+ = 2 Fe+3 + 3 H2O
+          log_k 6.386
+          delta_h -0 kJ
 Lepidocrocite
-	FeOOH + 3 H+ = Fe+3 + 2 H2O
-	log_k 1.371
-	delta_h -0 kJ
+          FeOOH + 3 H+ = Fe+3 + 2 H2O
+          log_k 1.371
+          delta_h -0 kJ
 Hausmannite
-	Mn3O4 + 8 H+ + 2 e- = 3 Mn+2 + 4 H2O
-	log_k 61.03
-	delta_h -421 kJ
+          Mn3O4 + 8 H+ + 2 e- = 3 Mn+2 + 4 H2O
+          log_k 61.03
+          delta_h -421 kJ
 Bixbyite
-	Mn2O3 + 6 H+ = 2 Mn+3 + 3 H2O
-	log_k -0.6445
-	delta_h -124.49 kJ
+          Mn2O3 + 6 H+ = 2 Mn+3 + 3 H2O
+          log_k -0.6445
+          delta_h -124.49 kJ
 Cr2O3
-	Cr2O3 + H2O + 2 H+ = 2 Cr(OH)2+
-	log_k -2.3576
-	delta_h -50.731 kJ
+          Cr2O3 + H2O + 2 H+ = 2 Cr(OH)2+
+          log_k -2.3576
+          delta_h -50.731 kJ
 #V2O3
-#	V2O3 + 3H+ = V+3 + 1.5H2O
-#	log_k	4.9
-#	delta_h	-82.5085	kJ
+#         V2O3 + 3H+ = V+3 + 1.5H2O
+#         log_k     4.9
+#         delta_h   -82.5085  kJ
 V3O5
-	V3O5 + 4 H+ = 3 VO+2 + 2 H2O + 2 e-
-	log_k 1.8361
-	delta_h -98.46 kJ
+          V3O5 + 4 H+ = 3 VO+2 + 2 H2O + 2 e-
+          log_k 1.8361
+          delta_h -98.46 kJ
 #V2O4
-#	V2O4 + 2H+ = VO+2 + H2O
-#	log_k	4.27
-#	delta_h	-58.8689	kJ
+#         V2O4 + 2H+ = VO+2 + H2O
+#         log_k     4.27
+#         delta_h   -58.8689  kJ
 V4O7
-	V4O7 + 6 H+ = 4 VO+2 + 3 H2O + 2 e-
-	log_k 7.1865
-	delta_h -163.89 kJ
+          V4O7 + 6 H+ = 4 VO+2 + 3 H2O + 2 e-
+          log_k 7.1865
+          delta_h -163.89 kJ
 V6O13
-	V6O13 + 2 H+ = 6 VO2+ + H2O + 4 e-
-	log_k -60.86
-	delta_h 271.5 kJ
+          V6O13 + 2 H+ = 6 VO2+ + H2O + 4 e-
+          log_k -60.86
+          delta_h 271.5 kJ
 V2O5
-	V2O5 + 2 H+ = 2 VO2+ + H2O
-	log_k -1.36
-	delta_h 34 kJ
+          V2O5 + 2 H+ = 2 VO2+ + H2O
+          log_k -1.36
+          delta_h 34 kJ
 U4O9
-	U4O9 + 18 H+ + 2 e- = 4 U+4 + 9 H2O
-	log_k -3.0198
-	delta_h -426.87 kJ
+          U4O9 + 18 H+ + 2 e- = 4 U+4 + 9 H2O
+          log_k -3.0198
+          delta_h -426.87 kJ
 U3O8
-	U3O8 + 16 H+ + 4 e- = 3 U+4 + 8 H2O
-	log_k 21.0834
-	delta_h -485.44 kJ
+          U3O8 + 16 H+ + 4 e- = 3 U+4 + 8 H2O
+          log_k 21.0834
+          delta_h -485.44 kJ
 Spinel
-	MgAl2O4 + 8 H+ = Mg+2 + 2 Al+3 + 4 H2O
-	log_k 36.8476
-	delta_h -388.012 kJ
+          MgAl2O4 + 8 H+ = Mg+2 + 2 Al+3 + 4 H2O
+          log_k 36.8476
+          delta_h -388.012 kJ
 Magnesioferrite
-	Fe2MgO4 + 8 H+ = Mg+2 + 2 Fe+3 + 4 H2O
-	log_k 16.8597
-	delta_h -278.92 kJ
+          Fe2MgO4 + 8 H+ = Mg+2 + 2 Fe+3 + 4 H2O
+          log_k 16.8597
+          delta_h -278.92 kJ
 Natron
-	Na2CO3:10H2O = 2 Na+ + CO3-2 + 10 H2O
-	log_k -1.311
-	delta_h 65.8771 kJ
+          Na2CO3:10H2O = 2 Na+ + CO3-2 + 10 H2O
+          log_k -1.311
+          delta_h 65.8771 kJ
 Cuprousferrite
-	CuFeO2 + 4 H+ = Cu+ + Fe+3 + 2 H2O
-	log_k -8.9171
-	delta_h -15.89 kJ
+          CuFeO2 + 4 H+ = Cu+ + Fe+3 + 2 H2O
+          log_k -8.9171
+          delta_h -15.89 kJ
 Cupricferrite
-	CuFe2O4 + 8 H+ = Cu+2 + 2 Fe+3 + 4 H2O
-	log_k 5.9882
-	delta_h -210.21 kJ
+          CuFe2O4 + 8 H+ = Cu+2 + 2 Fe+3 + 4 H2O
+          log_k 5.9882
+          delta_h -210.21 kJ
 FeCr2O4
-	FeCr2O4 + 4 H+ = 2 Cr(OH)2+ + Fe+2
-	log_k 7.2003
-	delta_h -140.4 kJ
+          FeCr2O4 + 4 H+ = 2 Cr(OH)2+ + Fe+2
+          log_k 7.2003
+          delta_h -140.4 kJ
 MgCr2O4
-	MgCr2O4 + 4 H+ = 2 Cr(OH)2+ + Mg+2
-	log_k 16.2007
-	delta_h -179.4 kJ
+          MgCr2O4 + 4 H+ = 2 Cr(OH)2+ + Mg+2
+          log_k 16.2007
+          delta_h -179.4 kJ
 SbF3
-	SbF3 + 3 H2O = Sb(OH)3 + 3 H+ + 3 F-
-	log_k -10.2251
-	delta_h -6.7279 kJ
+          SbF3 + 3 H2O = Sb(OH)3 + 3 H+ + 3 F-
+          log_k -10.2251
+          delta_h -6.7279 kJ
 PbF2
-	PbF2 = Pb+2 + 2 F-
-	log_k -7.44
-	delta_h 20 kJ
+          PbF2 = Pb+2 + 2 F-
+          log_k -7.44
+          delta_h 20 kJ
 ZnF2
-	ZnF2 = Zn+2 + 2 F-
-	log_k -0.5343
-	delta_h -59.69 kJ
+          ZnF2 = Zn+2 + 2 F-
+          log_k -0.5343
+          delta_h -59.69 kJ
 CdF2
-	CdF2 = Cd+2 + 2 F-
-	log_k -1.2124
-	delta_h -46.22 kJ
+          CdF2 = Cd+2 + 2 F-
+          log_k -1.2124
+          delta_h -46.22 kJ
 Hg2F2
-	Hg2F2 = Hg2+2 + 2 F-
-	log_k -10.3623
-	delta_h -18.486 kJ
+          Hg2F2 = Hg2+2 + 2 F-
+          log_k -10.3623
+          delta_h -18.486 kJ
 CuF
-	CuF = Cu+ + F-
-	log_k -4.9056
-	delta_h 16.648 kJ
+          CuF = Cu+ + F-
+          log_k -4.9056
+          delta_h 16.648 kJ
 CuF2
-	CuF2 = Cu+2 + 2 F-
-	log_k 1.115
-	delta_h -66.901 kJ
+          CuF2 = Cu+2 + 2 F-
+          log_k 1.115
+          delta_h -66.901 kJ
 CuF2:2H2O
-	CuF2:2H2O = Cu+2 + 2 F- + 2 H2O
-	log_k -4.55
-	delta_h -15.2716 kJ
+          CuF2:2H2O = Cu+2 + 2 F- + 2 H2O
+          log_k -4.55
+          delta_h -15.2716 kJ
 AgF:4H2O
-	AgF:4H2O = Ag+ + F- + 4 H2O
-	log_k 1.0491
-	delta_h 15.4202 kJ
+          AgF:4H2O = Ag+ + F- + 4 H2O
+          log_k 1.0491
+          delta_h 15.4202 kJ
 CoF2
-	CoF2 = Co+2 + 2 F-
-	log_k -1.5969
-	delta_h -57.368 kJ
+          CoF2 = Co+2 + 2 F-
+          log_k -1.5969
+          delta_h -57.368 kJ
 CoF3
-	CoF3 = Co+3 + 3 F-
-	log_k -1.4581
-	delta_h -123.692 kJ
+          CoF3 = Co+3 + 3 F-
+          log_k -1.4581
+          delta_h -123.692 kJ
 CrF3
-	CrF3 + 2 H2O = Cr(OH)2+ + 3 F- + 2 H+
-	log_k -11.3367
-	delta_h -23.3901 kJ
+          CrF3 + 2 H2O = Cr(OH)2+ + 3 F- + 2 H+
+          log_k -11.3367
+          delta_h -23.3901 kJ
 VF4
-	VF4 + H2O = VO+2 + 4 F- + 2 H+
-	log_k 14.93
-	delta_h -199.117 kJ
+          VF4 + H2O = VO+2 + 4 F- + 2 H+
+          log_k 14.93
+          delta_h -199.117 kJ
 UF4
-	UF4 = U+4 + 4 F-
-	log_k -29.5371
-	delta_h -79.0776 kJ
+          UF4 = U+4 + 4 F-
+          log_k -29.5371
+          delta_h -79.0776 kJ
 UF4:2.5H2O
-	UF4:2.5H2O = U+4 + 4 F- + 2.5 H2O
-	log_k -32.7179
-	delta_h 24.325 kJ
+          UF4:2.5H2O = U+4 + 4 F- + 2.5 H2O
+          log_k -32.7179
+          delta_h 24.325 kJ
 MgF2
-	MgF2 = Mg+2 + 2 F-
-	log_k -8.13
-	delta_h -8 kJ
+          MgF2 = Mg+2 + 2 F-
+          log_k -8.13
+          delta_h -8 kJ
 Fluorite
-	CaF2 = Ca+2 + 2 F-
-	log_k -10.5
-	delta_h 8 kJ
+          CaF2 = Ca+2 + 2 F-
+          log_k -10.5
+          delta_h 8 kJ
 SrF2
-	SrF2 = Sr+2 + 2 F-
-	log_k -8.58
-	delta_h 4 kJ
+          SrF2 = Sr+2 + 2 F-
+          log_k -8.58
+          delta_h 4 kJ
 BaF2
-	BaF2 = Ba+2 + 2 F-
-	log_k -5.82
-	delta_h 4 kJ
+          BaF2 = Ba+2 + 2 F-
+          log_k -5.82
+          delta_h 4 kJ
 Cryolite
-	Na3AlF6 = 3 Na+ + Al+3 + 6 F-
-	log_k -33.84
-	delta_h 38 kJ
+          Na3AlF6 = 3 Na+ + Al+3 + 6 F-
+          log_k -33.84
+          delta_h 38 kJ
 SbCl3
-	SbCl3 + 3 H2O = Sb(OH)3 + 3 Cl- + 3 H+
-	log_k 0.5719
-	delta_h -35.18 kJ
+          SbCl3 + 3 H2O = Sb(OH)3 + 3 Cl- + 3 H+
+          log_k 0.5719
+          delta_h -35.18 kJ
 SnCl2
-	SnCl2 + 2 H2O = Sn(OH)2 + 2 H+ + 2 Cl-
-	log_k -9.2752
-	delta_h -0 kJ
+          SnCl2 + 2 H2O = Sn(OH)2 + 2 H+ + 2 Cl-
+          log_k -9.2752
+          delta_h -0 kJ
 Cotunnite
-	PbCl2 = Pb+2 + 2 Cl-
-	log_k -4.78
-	delta_h 26.166 kJ
+          PbCl2 = Pb+2 + 2 Cl-
+          log_k -4.78
+          delta_h 26.166 kJ
 Matlockite
-	PbClF = Pb+2 + Cl- + F-
-	log_k -8.9733
-	delta_h 33.19 kJ
+          PbClF = Pb+2 + Cl- + F-
+          log_k -8.9733
+          delta_h 33.19 kJ
 Phosgenite
-	PbCl2:PbCO3 = 2 Pb+2 + 2 Cl- + CO3-2
-	log_k -19.81
-	delta_h -0 kJ
+          PbCl2:PbCO3 = 2 Pb+2 + 2 Cl- + CO3-2
+          log_k -19.81
+          delta_h -0 kJ
 Laurionite
-	PbOHCl + H+ = Pb+2 + Cl- + H2O
-	log_k 0.623
-	delta_h -0 kJ
+          PbOHCl + H+ = Pb+2 + Cl- + H2O
+          log_k 0.623
+          delta_h -0 kJ
 Pb2(OH)3Cl
-	Pb2(OH)3Cl + 3 H+ = 2 Pb+2 + 3 H2O + Cl-
-	log_k 8.793
-	delta_h -0 kJ
+          Pb2(OH)3Cl + 3 H+ = 2 Pb+2 + 3 H2O + Cl-
+          log_k 8.793
+          delta_h -0 kJ
 TlCl
-	TlCl = Tl+ + Cl-
-	log_k -3.74
-	delta_h 41 kJ
+          TlCl = Tl+ + Cl-
+          log_k -3.74
+          delta_h 41 kJ
 ZnCl2
-	ZnCl2 = Zn+2 + 2 Cl-
-	log_k 7.05
-	delta_h -72.5 kJ
+          ZnCl2 = Zn+2 + 2 Cl-
+          log_k 7.05
+          delta_h -72.5 kJ
 Zn2(OH)3Cl
-	Zn2(OH)3Cl + 3 H+ = 2 Zn+2 + 3 H2O + Cl-
-	log_k 15.191
-	delta_h -0 kJ
+          Zn2(OH)3Cl + 3 H+ = 2 Zn+2 + 3 H2O + Cl-
+          log_k 15.191
+          delta_h -0 kJ
 Zn5(OH)8Cl2
-	Zn5(OH)8Cl2 + 8 H+ = 5 Zn+2 + 8 H2O + 2 Cl-
-	log_k 38.5
-	delta_h -0 kJ
+          Zn5(OH)8Cl2 + 8 H+ = 5 Zn+2 + 8 H2O + 2 Cl-
+          log_k 38.5
+          delta_h -0 kJ
 CdCl2
-	CdCl2 = Cd+2 + 2 Cl-
-	log_k -0.6588
-	delta_h -18.58 kJ
+          CdCl2 = Cd+2 + 2 Cl-
+          log_k -0.6588
+          delta_h -18.58 kJ
 CdCl2:1H2O
-	CdCl2:H2O = Cd+2 + 2 Cl- + H2O
-	log_k -1.6932
-	delta_h -7.47 kJ
+          CdCl2:H2O = Cd+2 + 2 Cl- + H2O
+          log_k -1.6932
+          delta_h -7.47 kJ
 CdCl2:2.5H2O
-	CdCl2:2.5H2O = Cd+2 + 2 Cl- + 2.5 H2O
-	log_k -1.913
-	delta_h 7.2849 kJ
+          CdCl2:2.5H2O = Cd+2 + 2 Cl- + 2.5 H2O
+          log_k -1.913
+          delta_h 7.2849 kJ
 CdOHCl
-	CdOHCl + H+ = Cd+2 + H2O + Cl-
-	log_k 3.5373
-	delta_h -30.93 kJ
+          CdOHCl + H+ = Cd+2 + H2O + Cl-
+          log_k 3.5373
+          delta_h -30.93 kJ
 Calomel
-	Hg2Cl2 = Hg2+2 + 2 Cl-
-	log_k -17.91
-	delta_h 92 kJ
+          Hg2Cl2 = Hg2+2 + 2 Cl-
+          log_k -17.91
+          delta_h 92 kJ
 HgCl2
-	HgCl2 + 2 H2O = Hg(OH)2 + 2 Cl- + 2 H+
-	log_k -21.2621
-	delta_h 107.82 kJ
+          HgCl2 + 2 H2O = Hg(OH)2 + 2 Cl- + 2 H+
+          log_k -21.2621
+          delta_h 107.82 kJ
 Nantokite
-	CuCl = Cu+ + Cl-
-	log_k -6.73
-	delta_h 42.662 kJ
+          CuCl = Cu+ + Cl-
+          log_k -6.73
+          delta_h 42.662 kJ
 Melanothallite
-	CuCl2 = Cu+2 + 2 Cl-
-	log_k 6.2572
-	delta_h -63.407 kJ
+          CuCl2 = Cu+2 + 2 Cl-
+          log_k 6.2572
+          delta_h -63.407 kJ
 Atacamite
-	Cu2(OH)3Cl + 3 H+ = 2 Cu+2 + 3 H2O + Cl-
-	log_k 7.391
-	delta_h -93.43 kJ
+          Cu2(OH)3Cl + 3 H+ = 2 Cu+2 + 3 H2O + Cl-
+          log_k 7.391
+          delta_h -93.43 kJ
 Cerargyrite
-	AgCl = Ag+ + Cl-
-	log_k -9.75
-	delta_h 65.2 kJ
+          AgCl = Ag+ + Cl-
+          log_k -9.75
+          delta_h 65.2 kJ
 CoCl2
-	CoCl2 = Co+2 + 2 Cl-
-	log_k 8.2672
-	delta_h -79.815 kJ
+          CoCl2 = Co+2 + 2 Cl-
+          log_k 8.2672
+          delta_h -79.815 kJ
 CoCl2:6H2O
-	CoCl2:6H2O = Co+2 + 2 Cl- + 6 H2O
-	log_k 2.5365
-	delta_h 8.0598 kJ
+          CoCl2:6H2O = Co+2 + 2 Cl- + 6 H2O
+          log_k 2.5365
+          delta_h 8.0598 kJ
 (Co(NH3)6)Cl3
-	(Co(NH3)6)Cl3 + 6 H+ = Co+3 + 6 NH4+ + 3 Cl-
-	log_k 20.0317
-	delta_h -33.1 kJ
+          (Co(NH3)6)Cl3 + 6 H+ = Co+3 + 6 NH4+ + 3 Cl-
+          log_k 20.0317
+          delta_h -33.1 kJ
 (Co(NH3)5OH2)Cl3
-	(Co(NH3)5OH2)Cl3 + 5 H+ = Co+3 + 5 NH4+ + 3 Cl- + H2O
-	log_k 11.7351
-	delta_h -25.37 kJ
+          (Co(NH3)5OH2)Cl3 + 5 H+ = Co+3 + 5 NH4+ + 3 Cl- + H2O
+          log_k 11.7351
+          delta_h -25.37 kJ
 (Co(NH3)5Cl)Cl2
-	(Co(NH3)5Cl)Cl2 + 5 H+ = Co+3 + 5 NH4+ + 3 Cl-
-	log_k 4.5102
-	delta_h -10.74 kJ
+          (Co(NH3)5Cl)Cl2 + 5 H+ = Co+3 + 5 NH4+ + 3 Cl-
+          log_k 4.5102
+          delta_h -10.74 kJ
 Fe(OH)2.7Cl.3
-	Fe(OH)2.7Cl.3 + 2.7 H+ = Fe+3 + 2.7 H2O + 0.3 Cl-
-	log_k -3.04
-	delta_h -0 kJ
+          Fe(OH)2.7Cl.3 + 2.7 H+ = Fe+3 + 2.7 H2O + 0.3 Cl-
+          log_k -3.04
+          delta_h -0 kJ
 MnCl2:4H2O
-	MnCl2:4H2O = Mn+2 + 2 Cl- + 4 H2O
-	log_k 2.7151
-	delta_h -10.83 kJ
+          MnCl2:4H2O = Mn+2 + 2 Cl- + 4 H2O
+          log_k 2.7151
+          delta_h -10.83 kJ
 CrCl2
-	CrCl2 = Cr+2 + 2 Cl-
-	log_k 14.0917
-	delta_h -110.76 kJ
+          CrCl2 = Cr+2 + 2 Cl-
+          log_k 14.0917
+          delta_h -110.76 kJ
 CrCl3
-	CrCl3 + 2 H2O = Cr(OH)2+ + 3 Cl- + 2 H+
-	log_k 15.1145
-	delta_h -121.08 kJ
+          CrCl3 + 2 H2O = Cr(OH)2+ + 3 Cl- + 2 H+
+          log_k 15.1145
+          delta_h -121.08 kJ
 VCl2
-	VCl2 = V+3 + 2 Cl- + e-
-	log_k 18.8744
-	delta_h -141.16 kJ
+          VCl2 = V+3 + 2 Cl- + e-
+          log_k 18.8744
+          delta_h -141.16 kJ
 VCl3
-	VCl3 = V+3 + 3 Cl-
-	log_k 23.4326
-	delta_h -179.54 kJ
+          VCl3 = V+3 + 3 Cl-
+          log_k 23.4326
+          delta_h -179.54 kJ
 VOCl
-	VOCl + 2 H+ = V+3 + Cl- + H2O
-	log_k 11.1524
-	delta_h -104.91 kJ
+          VOCl + 2 H+ = V+3 + Cl- + H2O
+          log_k 11.1524
+          delta_h -104.91 kJ
 VOCl2
-	VOCl2 = VO+2 + 2 Cl-
-	log_k 12.7603
-	delta_h -117.76 kJ
+          VOCl2 = VO+2 + 2 Cl-
+          log_k 12.7603
+          delta_h -117.76 kJ
 VO2Cl
-	VO2Cl = VO2+ + Cl-
-	log_k 2.8413
-	delta_h -40.28 kJ
+          VO2Cl = VO2+ + Cl-
+          log_k 2.8413
+          delta_h -40.28 kJ
 Halite
-	NaCl = Na+ + Cl-
-	log_k 1.6025
-	delta_h 3.7 kJ
+          NaCl = Na+ + Cl-
+          log_k 1.6025
+          delta_h 3.7 kJ
 SbBr3
-	SbBr3 + 3 H2O = Sb(OH)3 + 3 Br- + 3 H+
-	log_k 0.9689
-	delta_h -20.94 kJ
+          SbBr3 + 3 H2O = Sb(OH)3 + 3 Br- + 3 H+
+          log_k 0.9689
+          delta_h -20.94 kJ
 SnBr2
-	SnBr2 + 2 H2O = Sn(OH)2 + 2 H+ + 2 Br-
-	log_k -9.5443
-	delta_h -0 kJ
+          SnBr2 + 2 H2O = Sn(OH)2 + 2 H+ + 2 Br-
+          log_k -9.5443
+          delta_h -0 kJ
 SnBr4
-	SnBr4 + 6 H2O = Sn(OH)6-2 + 6 H+ + 4 Br-
-	log_k -28.8468
-	delta_h -0 kJ
+          SnBr4 + 6 H2O = Sn(OH)6-2 + 6 H+ + 4 Br-
+          log_k -28.8468
+          delta_h -0 kJ
 PbBr2
-	PbBr2 = Pb+2 + 2 Br-
-	log_k -5.3
-	delta_h 35.499 kJ
+          PbBr2 = Pb+2 + 2 Br-
+          log_k -5.3
+          delta_h 35.499 kJ
 PbBrF
-	PbBrF = Pb+2 + Br- + F-
-	log_k -8.49
-	delta_h -0 kJ
+          PbBrF = Pb+2 + Br- + F-
+          log_k -8.49
+          delta_h -0 kJ
 TlBr
-	TlBr = Tl+ + Br-
-	log_k -5.44
-	delta_h 54 kJ
+          TlBr = Tl+ + Br-
+          log_k -5.44
+          delta_h 54 kJ
 ZnBr2:2H2O
-	ZnBr2:2H2O = Zn+2 + 2 Br- + 2 H2O
-	log_k 5.2005
-	delta_h -30.67 kJ
+          ZnBr2:2H2O = Zn+2 + 2 Br- + 2 H2O
+          log_k 5.2005
+          delta_h -30.67 kJ
 CdBr2:4H2O
-	CdBr2:4H2O = Cd+2 + 2 Br- + 4 H2O
-	log_k -2.425
-	delta_h 30.5001 kJ
+          CdBr2:4H2O = Cd+2 + 2 Br- + 4 H2O
+          log_k -2.425
+          delta_h 30.5001 kJ
 Hg2Br2
-	Hg2Br2 = Hg2+2 + 2 Br-
-	log_k -22.25
-	delta_h 133 kJ
+          Hg2Br2 = Hg2+2 + 2 Br-
+          log_k -22.25
+          delta_h 133 kJ
 HgBr2
-	HgBr2 + 2 H2O = Hg(OH)2 + 2 Br- + 2 H+
-	log_k -25.2734
-	delta_h 138.492 kJ
+          HgBr2 + 2 H2O = Hg(OH)2 + 2 Br- + 2 H+
+          log_k -25.2734
+          delta_h 138.492 kJ
 CuBr
-	CuBr = Cu+ + Br-
-	log_k -8.3
-	delta_h 54.86 kJ
+          CuBr = Cu+ + Br-
+          log_k -8.3
+          delta_h 54.86 kJ
 Cu2(OH)3Br
-	Cu2(OH)3Br + 3 H+ = 2 Cu+2 + 3 H2O + Br-
-	log_k 7.9085
-	delta_h -93.43 kJ
+          Cu2(OH)3Br + 3 H+ = 2 Cu+2 + 3 H2O + Br-
+          log_k 7.9085
+          delta_h -93.43 kJ
 Bromyrite
-	AgBr = Ag+ + Br-
-	log_k -12.3
-	delta_h 84.5 kJ
+          AgBr = Ag+ + Br-
+          log_k -12.3
+          delta_h 84.5 kJ
 (Co(NH3)6)Br3
-	(Co(NH3)6)Br3 + 6 H+ = Co+3 + 6 NH4+ + 3 Br-
-	log_k 18.3142
-	delta_h -21.1899 kJ
+          (Co(NH3)6)Br3 + 6 H+ = Co+3 + 6 NH4+ + 3 Br-
+          log_k 18.3142
+          delta_h -21.1899 kJ
 (Co(NH3)5Cl)Br2
-	(Co(NH3)5Cl)Br2 + 5 H+ = Co+3 + 5 NH4+ + Cl- + 2 Br-
-	log_k 5.0295
-	delta_h -6.4 kJ
+          (Co(NH3)5Cl)Br2 + 5 H+ = Co+3 + 5 NH4+ + Cl- + 2 Br-
+          log_k 5.0295
+          delta_h -6.4 kJ
 CrBr3
-	CrBr3 + 2 H2O = Cr(OH)2+ + 3 Br- + 2 H+
-	log_k 19.9086
-	delta_h -141.323 kJ
+          CrBr3 + 2 H2O = Cr(OH)2+ + 3 Br- + 2 H+
+          log_k 19.9086
+          delta_h -141.323 kJ
 AsI3
-	AsI3 + 3 H2O = H3AsO3 + 3 I- + 3 H+
-	log_k 4.2307
-	delta_h 3.15 kJ
+          AsI3 + 3 H2O = H3AsO3 + 3 I- + 3 H+
+          log_k 4.2307
+          delta_h 3.15 kJ
 SbI3
-	SbI3 + 3 H2O = Sb(OH)3 + 3 H+ + 3 I-
-	log_k -0.538
-	delta_h 13.5896 kJ
+          SbI3 + 3 H2O = Sb(OH)3 + 3 H+ + 3 I-
+          log_k -0.538
+          delta_h 13.5896 kJ
 PbI2
-	PbI2 = Pb+2 + 2 I-
-	log_k -8.1
-	delta_h 62 kJ
+          PbI2 = Pb+2 + 2 I-
+          log_k -8.1
+          delta_h 62 kJ
 TlI
-	TlI = Tl+ + I-
-	log_k -7.23
-	delta_h 75 kJ
+          TlI = Tl+ + I-
+          log_k -7.23
+          delta_h 75 kJ
 ZnI2
-	ZnI2 = Zn+2 + 2 I-
-	log_k 7.3055
-	delta_h -58.92 kJ
+          ZnI2 = Zn+2 + 2 I-
+          log_k 7.3055
+          delta_h -58.92 kJ
 CdI2
-	CdI2 = Cd+2 + 2 I-
-	log_k -3.5389
-	delta_h 13.82 kJ
+          CdI2 = Cd+2 + 2 I-
+          log_k -3.5389
+          delta_h 13.82 kJ
 Hg2I2
-	Hg2I2 = Hg2+2 + 2 I-
-	log_k -28.34
-	delta_h 163 kJ
+          Hg2I2 = Hg2+2 + 2 I-
+          log_k -28.34
+          delta_h 163 kJ
 Coccinite
-	HgI2 + 2 H2O = Hg(OH)2 + 2 H+ + 2 I-
-	log_k -34.9525
-	delta_h 210.72 kJ
+          HgI2 + 2 H2O = Hg(OH)2 + 2 H+ + 2 I-
+          log_k -34.9525
+          delta_h 210.72 kJ
 HgI2:2NH3
-	HgI2:2NH3 + 2 H2O = Hg(OH)2 + 2 I- + 2 NH4+
-	log_k -16.2293
-	delta_h 132.18 kJ
+          HgI2:2NH3 + 2 H2O = Hg(OH)2 + 2 I- + 2 NH4+
+          log_k -16.2293
+          delta_h 132.18 kJ
 HgI2:6NH3
-	HgI2:6NH3 + 2 H2O + 4 H+ = Hg(OH)2 + 2 I- + 6 NH4+
-	log_k 33.7335
-	delta_h -90.3599 kJ
+          HgI2:6NH3 + 2 H2O + 4 H+ = Hg(OH)2 + 2 I- + 6 NH4+
+          log_k 33.7335
+          delta_h -90.3599 kJ
 CuI
-	CuI = Cu+ + I-
-	log_k -12
-	delta_h 82.69 kJ
+          CuI = Cu+ + I-
+          log_k -12
+          delta_h 82.69 kJ
 Iodyrite
-	AgI = Ag+ + I-
-	log_k -16.08
-	delta_h 110 kJ
+          AgI = Ag+ + I-
+          log_k -16.08
+          delta_h 110 kJ
 (Co(NH3)6)I3
-	(Co(NH3)6)I3 + 6 H+ = Co+3 + 6 NH4+ + 3 I-
-	log_k 16.5831
-	delta_h -9.6999 kJ
+          (Co(NH3)6)I3 + 6 H+ = Co+3 + 6 NH4+ + 3 I-
+          log_k 16.5831
+          delta_h -9.6999 kJ
 (Co(NH3)5Cl)I2
-	(Co(NH3)5Cl)I2 + 5 H+ = Co+3 + 5 NH4+ + Cl- + 2 I-
-	log_k 5.5981
-	delta_h 0.66 kJ
+          (Co(NH3)5Cl)I2 + 5 H+ = Co+3 + 5 NH4+ + Cl- + 2 I-
+          log_k 5.5981
+          delta_h 0.66 kJ
 CrI3
-	CrI3 + 2 H2O = Cr(OH)2+ + 3 I- + 2 H+
-	log_k 20.4767
-	delta_h -134.419 kJ
+          CrI3 + 2 H2O = Cr(OH)2+ + 3 I- + 2 H+
+          log_k 20.4767
+          delta_h -134.419 kJ
 Cerussite
-	PbCO3 = Pb+2 + CO3-2
-	log_k -13.13
-	delta_h 24.79 kJ
+          PbCO3 = Pb+2 + CO3-2
+          log_k -13.13
+          delta_h 24.79 kJ
 Pb2OCO3
-	Pb2OCO3 + 2 H+ = 2 Pb+2 + H2O + CO3-2
-	log_k -0.5578
-	delta_h -40.8199 kJ
+          Pb2OCO3 + 2 H+ = 2 Pb+2 + H2O + CO3-2
+          log_k -0.5578
+          delta_h -40.8199 kJ
 Pb3O2CO3
-	Pb3O2CO3 + 4 H+ = 3 Pb+2 + CO3-2 + 2 H2O
-	log_k 11.02
-	delta_h -110.583 kJ
+          Pb3O2CO3 + 4 H+ = 3 Pb+2 + CO3-2 + 2 H2O
+          log_k 11.02
+          delta_h -110.583 kJ
 Hydrocerussite
-	Pb3(OH)2(CO3)2 + 2 H+ = 3 Pb+2 + 2 H2O + 2 CO3-2
-	log_k -18.7705
-	delta_h -0 kJ
+          Pb3(OH)2(CO3)2 + 2 H+ = 3 Pb+2 + 2 H2O + 2 CO3-2
+          log_k -18.7705
+          delta_h -0 kJ
 Pb10(OH)6O(CO3)6
-	Pb10(OH)6O(CO3)6 + 8 H+ = 10 Pb+2 + 6 CO3-2 + 7 H2O
-	log_k -8.76
-	delta_h -0 kJ
+          Pb10(OH)6O(CO3)6 + 8 H+ = 10 Pb+2 + 6 CO3-2 + 7 H2O
+          log_k -8.76
+          delta_h -0 kJ
 Tl2CO3
-	Tl2CO3 = 2 Tl+ + CO3-2
-	log_k -3.8367
-	delta_h 35.49 kJ
+          Tl2CO3 = 2 Tl+ + CO3-2
+          log_k -3.8367
+          delta_h 35.49 kJ
 Smithsonite
-	ZnCO3 = Zn+2 + CO3-2
-	log_k -10
-	delta_h -15.84 kJ
+          ZnCO3 = Zn+2 + CO3-2
+          log_k -10
+          delta_h -15.84 kJ
 ZnCO3:1H2O
-	ZnCO3:H2O = Zn+2 + CO3-2 + H2O
-	log_k -10.26
-	delta_h -0 kJ
+          ZnCO3:H2O = Zn+2 + CO3-2 + H2O
+          log_k -10.26
+          delta_h -0 kJ
 Otavite
-	CdCO3 = Cd+2 + CO3-2
-	log_k -12
-	delta_h -0.55 kJ
+          CdCO3 = Cd+2 + CO3-2
+          log_k -12
+          delta_h -0.55 kJ
 Hg2CO3
-	Hg2CO3 = Hg2+2 + CO3-2
-	log_k -16.05
-	delta_h 45.14 kJ
+          Hg2CO3 = Hg2+2 + CO3-2
+          log_k -16.05
+          delta_h 45.14 kJ
 Hg3O2CO3
-	Hg3O2CO3 + 4 H2O = 3 Hg(OH)2 + 2 H+ + CO3-2
-	log_k -29.682
-	delta_h -0 kJ
+          Hg3O2CO3 + 4 H2O = 3 Hg(OH)2 + 2 H+ + CO3-2
+          log_k -29.682
+          delta_h -0 kJ
 CuCO3
-	CuCO3 = Cu+2 + CO3-2
-	log_k -11.5
-	delta_h -0 kJ
+          CuCO3 = Cu+2 + CO3-2
+          log_k -11.5
+          delta_h -0 kJ
 Malachite
-	Cu2(OH)2CO3 + 2 H+ = 2 Cu+2 + 2 H2O + CO3-2
-	log_k -5.306
-	delta_h 76.38 kJ
+          Cu2(OH)2CO3 + 2 H+ = 2 Cu+2 + 2 H2O + CO3-2
+          log_k -5.306
+          delta_h 76.38 kJ
 Azurite
-	Cu3(OH)2(CO3)2 + 2 H+ = 3 Cu+2 + 2 H2O + 2 CO3-2
-	log_k -16.906
-	delta_h -95.22 kJ
+          Cu3(OH)2(CO3)2 + 2 H+ = 3 Cu+2 + 2 H2O + 2 CO3-2
+          log_k -16.906
+          delta_h -95.22 kJ
 Ag2CO3
-	Ag2CO3 = 2 Ag+ + CO3-2
-	log_k -11.09
-	delta_h 42.15 kJ
+          Ag2CO3 = 2 Ag+ + CO3-2
+          log_k -11.09
+          delta_h 42.15 kJ
 NiCO3
-	NiCO3 = Ni+2 + CO3-2
-	log_k -6.87
-	delta_h -41.589 kJ
+          NiCO3 = Ni+2 + CO3-2
+          log_k -6.87
+          delta_h -41.589 kJ
 CoCO3
-	CoCO3 = Co+2 + CO3-2
-	log_k -9.98
-	delta_h -12.7612 kJ
+          CoCO3 = Co+2 + CO3-2
+          log_k -9.98
+          delta_h -12.7612 kJ
 Siderite
-	FeCO3 = Fe+2 + CO3-2
-	log_k -10.24
-	delta_h -16 kJ
+          FeCO3 = Fe+2 + CO3-2
+          log_k -10.24
+          delta_h -16 kJ
 Rhodochrosite
-	MnCO3 = Mn+2 + CO3-2
-	log_k -10.58
-	delta_h -1.88 kJ
+          MnCO3 = Mn+2 + CO3-2
+          log_k -10.58
+          delta_h -1.88 kJ
 Rutherfordine
-	UO2CO3 = UO2+2 + CO3-2
-	log_k -14.5
-	delta_h -3.03 kJ
+          UO2CO3 = UO2+2 + CO3-2
+          log_k -14.5
+          delta_h -3.03 kJ
 Artinite
-	MgCO3:Mg(OH)2:3H2O + 2 H+ = 2 Mg+2 + CO3-2 + 5 H2O
-	log_k 9.6
-	delta_h -120.257 kJ
+          MgCO3:Mg(OH)2:3H2O + 2 H+ = 2 Mg+2 + CO3-2 + 5 H2O
+          log_k 9.6
+          delta_h -120.257 kJ
 Hydromagnesite
-	Mg5(CO3)4(OH)2:4H2O + 2 H+ = 5 Mg+2 + 4 CO3-2 + 6 H2O
-	log_k -8.766
-	delta_h -218.447 kJ
+          Mg5(CO3)4(OH)2:4H2O + 2 H+ = 5 Mg+2 + 4 CO3-2 + 6 H2O
+          log_k -8.766
+          delta_h -218.447 kJ
 Magnesite
-	MgCO3 = Mg+2 + CO3-2
-	log_k -7.46
-	delta_h 20 kJ
+          MgCO3 = Mg+2 + CO3-2
+          log_k -7.46
+          delta_h 20 kJ
 Nesquehonite
-	MgCO3:3H2O = Mg+2 + CO3-2 + 3 H2O
-	log_k -4.67
-	delta_h -24.2212 kJ
+          MgCO3:3H2O = Mg+2 + CO3-2 + 3 H2O
+          log_k -4.67
+          delta_h -24.2212 kJ
 Aragonite
-	CaCO3 = Ca+2 + CO3-2
-	log_k -8.3
-	delta_h -12 kJ
+          CaCO3 = Ca+2 + CO3-2
+          log_k -8.3
+          delta_h -12 kJ
 Calcite
-	CaCO3 = Ca+2 + CO3-2
-	log_k -8.48
-	delta_h -8 kJ
+          CaCO3 = Ca+2 + CO3-2
+          log_k -8.48
+          delta_h -8 kJ
 Dolomite(ordered)
-	CaMg(CO3)2 = Ca+2 + Mg+2 + 2 CO3-2
-	log_k -17.09
-	delta_h -39.5 kJ
+          CaMg(CO3)2 = Ca+2 + Mg+2 + 2 CO3-2
+          log_k -17.09
+          delta_h -39.5 kJ
 Dolomite(disordered)
-	CaMg(CO3)2 = Ca+2 + Mg+2 + 2 CO3-2
-	log_k -16.54
-	delta_h -46.4 kJ
+          CaMg(CO3)2 = Ca+2 + Mg+2 + 2 CO3-2
+          log_k -16.54
+          delta_h -46.4 kJ
 Huntite
-	CaMg3(CO3)4 = 3 Mg+2 + Ca+2 + 4 CO3-2
-	log_k -29.968
-	delta_h -107.78 kJ
+          CaMg3(CO3)4 = 3 Mg+2 + Ca+2 + 4 CO3-2
+          log_k -29.968
+          delta_h -107.78 kJ
 Strontianite
-	SrCO3 = Sr+2 + CO3-2
-	log_k -9.27
-	delta_h -0 kJ
+          SrCO3 = Sr+2 + CO3-2
+          log_k -9.27
+          delta_h -0 kJ
 Witherite
-	BaCO3 = Ba+2 + CO3-2
-	log_k -8.57
-	delta_h 4 kJ
+          BaCO3 = Ba+2 + CO3-2
+          log_k -8.57
+          delta_h 4 kJ
 Thermonatrite
-	Na2CO3:H2O = 2 Na+ + CO3-2 + H2O
-	log_k 0.637
-	delta_h -10.4799 kJ
+          Na2CO3:H2O = 2 Na+ + CO3-2 + H2O
+          log_k 0.637
+          delta_h -10.4799 kJ
 TlNO3
-	TlNO3 = Tl+ + NO3-
-	log_k -1.6127
-	delta_h 42.44 kJ
+          TlNO3 = Tl+ + NO3-
+          log_k -1.6127
+          delta_h 42.44 kJ
 Zn(NO3)2:6H2O
-	Zn(NO3)2:6H2O = Zn+2 + 2 NO3- + 6 H2O
-	log_k 3.3153
-	delta_h 24.5698 kJ
+          Zn(NO3)2:6H2O = Zn+2 + 2 NO3- + 6 H2O
+          log_k 3.3153
+          delta_h 24.5698 kJ
 Cu2(OH)3NO3
-	Cu2(OH)3NO3 + 3 H+ = 2 Cu+2 + 3 H2O + NO3-
-	log_k 9.251
-	delta_h -72.5924 kJ
+          Cu2(OH)3NO3 + 3 H+ = 2 Cu+2 + 3 H2O + NO3-
+          log_k 9.251
+          delta_h -72.5924 kJ
 (Co(NH3)6)(NO3)3
-	(Co(NH3)6)(NO3)3 + 6 H+ = Co+3 + 6 NH4+ + 3 NO3-
-	log_k 17.9343
-	delta_h 1.59 kJ
+          (Co(NH3)6)(NO3)3 + 6 H+ = Co+3 + 6 NH4+ + 3 NO3-
+          log_k 17.9343
+          delta_h 1.59 kJ
 (Co(NH3)5Cl)(NO3)2
-	(Co(NH3)5Cl)(NO3)2 + 5 H+ = Co+3 + 5 NH4+ + Cl- + 2 NO3-
-	log_k 6.2887
-	delta_h 6.4199 kJ
+          (Co(NH3)5Cl)(NO3)2 + 5 H+ = Co+3 + 5 NH4+ + Cl- + 2 NO3-
+          log_k 6.2887
+          delta_h 6.4199 kJ
 UO2(NO3)2
-	UO2(NO3)2 = UO2+2 + 2 NO3-
-	log_k 12.1476
-	delta_h -83.3999 kJ
+          UO2(NO3)2 = UO2+2 + 2 NO3-
+          log_k 12.1476
+          delta_h -83.3999 kJ
 UO2(NO3)2:2H2O
-	UO2(NO3)2:2H2O = UO2+2 + 2 NO3- + 2 H2O
-	log_k 4.851
-	delta_h -25.355 kJ
+          UO2(NO3)2:2H2O = UO2+2 + 2 NO3- + 2 H2O
+          log_k 4.851
+          delta_h -25.355 kJ
 UO2(NO3)2:3H2O
-	UO2(NO3)2:3H2O = UO2+2 + 2 NO3- + 3 H2O
-	log_k 3.39
-	delta_h -9.1599 kJ
+          UO2(NO3)2:3H2O = UO2+2 + 2 NO3- + 3 H2O
+          log_k 3.39
+          delta_h -9.1599 kJ
 UO2(NO3)2:6H2O
-	UO2(NO3)2:6H2O = UO2+2 + 2 NO3- + 6 H2O
-	log_k 2.0464
-	delta_h 20.8201 kJ
+          UO2(NO3)2:6H2O = UO2+2 + 2 NO3- + 6 H2O
+          log_k 2.0464
+          delta_h 20.8201 kJ
 Pb(BO2)2
-	Pb(BO2)2 + 2 H2O + 2 H+ = Pb+2 + 2 H3BO3
-	log_k 6.5192
-	delta_h -15.6119 kJ
+          Pb(BO2)2 + 2 H2O + 2 H+ = Pb+2 + 2 H3BO3
+          log_k 6.5192
+          delta_h -15.6119 kJ
 Zn(BO2)2
-	Zn(BO2)2 + 2 H2O + 2 H+ = Zn+2 + 2 H3BO3
-	log_k 8.29
-	delta_h -0 kJ
+          Zn(BO2)2 + 2 H2O + 2 H+ = Zn+2 + 2 H3BO3
+          log_k 8.29
+          delta_h -0 kJ
 Cd(BO2)2
-	Cd(BO2)2 + 2 H2O + 2 H+ = Cd+2 + 2 H3BO3
-	log_k 9.84
-	delta_h -0 kJ
+          Cd(BO2)2 + 2 H2O + 2 H+ = Cd+2 + 2 H3BO3
+          log_k 9.84
+          delta_h -0 kJ
 Co(BO2)2
-	Co(BO2)2 + 2 H2O + 2 H+ = Co+2 + 2 H3BO3
-	log_k 27.0703
-	delta_h -0 kJ
+          Co(BO2)2 + 2 H2O + 2 H+ = Co+2 + 2 H3BO3
+          log_k 27.0703
+          delta_h -0 kJ
 SnSO4
-	SnSO4 + 2 H2O = Sn(OH)2 + 2 H+ + SO4-2
-	log_k -56.9747
-	delta_h -0 kJ
+          SnSO4 + 2 H2O = Sn(OH)2 + 2 H+ + SO4-2
+          log_k -56.9747
+          delta_h -0 kJ
 Sn(SO4)2
-	Sn(SO4)2 + 6 H2O = Sn(OH)6-2 + 6 H+ + 2 SO4-2
-	log_k -15.2123
-	delta_h -0 kJ
+          Sn(SO4)2 + 6 H2O = Sn(OH)6-2 + 6 H+ + 2 SO4-2
+          log_k -15.2123
+          delta_h -0 kJ
 Larnakite
-	PbO:PbSO4 + 2 H+ = 2 Pb+2 + SO4-2 + H2O
-	log_k -0.4344
-	delta_h -21.83 kJ
+          PbO:PbSO4 + 2 H+ = 2 Pb+2 + SO4-2 + H2O
+          log_k -0.4344
+          delta_h -21.83 kJ
 Pb3O2SO4
-	Pb3O2SO4 + 4 H+ = 3 Pb+2 + SO4-2 + 2 H2O
-	log_k 10.6864
-	delta_h -79.14 kJ
+          Pb3O2SO4 + 4 H+ = 3 Pb+2 + SO4-2 + 2 H2O
+          log_k 10.6864
+          delta_h -79.14 kJ
 Pb4O3SO4
-	Pb4O3SO4 + 6 H+ = 4 Pb+2 + SO4-2 + 3 H2O
-	log_k 21.8772
-	delta_h -136.45 kJ
+          Pb4O3SO4 + 6 H+ = 4 Pb+2 + SO4-2 + 3 H2O
+          log_k 21.8772
+          delta_h -136.45 kJ
 Anglesite
-	PbSO4 = Pb+2 + SO4-2
-	log_k -7.79
-	delta_h 12 kJ
+          PbSO4 = Pb+2 + SO4-2
+          log_k -7.79
+          delta_h 12 kJ
 Pb4(OH)6SO4
-	Pb4(OH)6SO4 + 6 H+ = 4 Pb+2 + SO4-2 + 6 H2O
-	log_k 21.1
-	delta_h -0 kJ
+          Pb4(OH)6SO4 + 6 H+ = 4 Pb+2 + SO4-2 + 6 H2O
+          log_k 21.1
+          delta_h -0 kJ
 AlOHSO4
-	AlOHSO4 + H+ = Al+3 + SO4-2 + H2O
-	log_k -3.23
-	delta_h -0 kJ
+          AlOHSO4 + H+ = Al+3 + SO4-2 + H2O
+          log_k -3.23
+          delta_h -0 kJ
 Al4(OH)10SO4
-	Al4(OH)10SO4 + 10 H+ = 4 Al+3 + SO4-2 + 10 H2O
-	log_k 22.7
-	delta_h -0 kJ
+          Al4(OH)10SO4 + 10 H+ = 4 Al+3 + SO4-2 + 10 H2O
+          log_k 22.7
+          delta_h -0 kJ
 Tl2SO4
-	Tl2SO4 = 2 Tl+ + SO4-2
-	log_k -3.7868
-	delta_h 33.1799 kJ
+          Tl2SO4 = 2 Tl+ + SO4-2
+          log_k -3.7868
+          delta_h 33.1799 kJ
 Zn2(OH)2SO4
-	Zn2(OH)2SO4 + 2 H+ = 2 Zn+2 + 2 H2O + SO4-2
-	log_k 7.5
-	delta_h -0 kJ
+          Zn2(OH)2SO4 + 2 H+ = 2 Zn+2 + 2 H2O + SO4-2
+          log_k 7.5
+          delta_h -0 kJ
 Zn4(OH)6SO4
-	Zn4(OH)6SO4 + 6 H+ = 4 Zn+2 + 6 H2O + SO4-2
-	log_k 28.4
-	delta_h -0 kJ
+          Zn4(OH)6SO4 + 6 H+ = 4 Zn+2 + 6 H2O + SO4-2
+          log_k 28.4
+          delta_h -0 kJ
 Zn3O(SO4)2
-	Zn3O(SO4)2 + 2 H+ = 3 Zn+2 + 2 SO4-2 + H2O
-	log_k 18.9135
-	delta_h -258.08 kJ
+          Zn3O(SO4)2 + 2 H+ = 3 Zn+2 + 2 SO4-2 + H2O
+          log_k 18.9135
+          delta_h -258.08 kJ
 Zincosite
-	ZnSO4 = Zn+2 + SO4-2
-	log_k 3.9297
-	delta_h -82.586 kJ
+          ZnSO4 = Zn+2 + SO4-2
+          log_k 3.9297
+          delta_h -82.586 kJ
 ZnSO4:1H2O
-	ZnSO4:H2O = Zn+2 + SO4-2 + H2O
-	log_k -0.638
-	delta_h -44.0699 kJ
+          ZnSO4:H2O = Zn+2 + SO4-2 + H2O
+          log_k -0.638
+          delta_h -44.0699 kJ
 Bianchite
-	ZnSO4:6H2O = Zn+2 + SO4-2 + 6 H2O
-	log_k -1.765
-	delta_h -0.6694 kJ
+          ZnSO4:6H2O = Zn+2 + SO4-2 + 6 H2O
+          log_k -1.765
+          delta_h -0.6694 kJ
 Goslarite
-	ZnSO4:7H2O = Zn+2 + SO4-2 + 7 H2O
-	log_k -2.0112
-	delta_h 14.21 kJ
+          ZnSO4:7H2O = Zn+2 + SO4-2 + 7 H2O
+          log_k -2.0112
+          delta_h 14.21 kJ
 Cd3(OH)4SO4
-	Cd3(OH)4SO4 + 4 H+ = 3 Cd+2 + 4 H2O + SO4-2
-	log_k 22.56
-	delta_h -0 kJ
+          Cd3(OH)4SO4 + 4 H+ = 3 Cd+2 + 4 H2O + SO4-2
+          log_k 22.56
+          delta_h -0 kJ
 Cd3(OH)2(SO4)2
-	Cd3(OH)2(SO4)2 + 2 H+ = 3 Cd+2 + 2 H2O + 2 SO4-2
-	log_k 6.71
-	delta_h -0 kJ
+          Cd3(OH)2(SO4)2 + 2 H+ = 3 Cd+2 + 2 H2O + 2 SO4-2
+          log_k 6.71
+          delta_h -0 kJ
 Cd4(OH)6SO4
-	Cd4(OH)6SO4 + 6 H+ = 4 Cd+2 + 6 H2O + SO4-2
-	log_k 28.4
-	delta_h -0 kJ
+          Cd4(OH)6SO4 + 6 H+ = 4 Cd+2 + 6 H2O + SO4-2
+          log_k 28.4
+          delta_h -0 kJ
 CdSO4
-	CdSO4 = Cd+2 + SO4-2
-	log_k -0.1722
-	delta_h -51.98 kJ
+          CdSO4 = Cd+2 + SO4-2
+          log_k -0.1722
+          delta_h -51.98 kJ
 CdSO4:1H2O
-	CdSO4:H2O = Cd+2 + SO4-2 + H2O
-	log_k -1.7261
-	delta_h -31.5399 kJ
+          CdSO4:H2O = Cd+2 + SO4-2 + H2O
+          log_k -1.7261
+          delta_h -31.5399 kJ
 CdSO4:2.67H2O
-	CdSO4:2.67H2O = Cd+2 + SO4-2 + 2.67 H2O
-	log_k -1.873
-	delta_h -17.9912 kJ
+          CdSO4:2.67H2O = Cd+2 + SO4-2 + 2.67 H2O
+          log_k -1.873
+          delta_h -17.9912 kJ
 Hg2SO4
-	Hg2SO4 = Hg2+2 + SO4-2
-	log_k -6.13
-	delta_h 5.4 kJ
+          Hg2SO4 = Hg2+2 + SO4-2
+          log_k -6.13
+          delta_h 5.4 kJ
 HgSO4
-	HgSO4 + 2 H2O = Hg(OH)2 + SO4-2 + 2 H+
-	log_k -9.4189
-	delta_h 14.6858 kJ
+          HgSO4 + 2 H2O = Hg(OH)2 + SO4-2 + 2 H+
+          log_k -9.4189
+          delta_h 14.6858 kJ
 Cu2SO4
-	Cu2SO4 = 2 Cu+ + SO4-2
-	log_k -1.95
-	delta_h -19.079 kJ
+          Cu2SO4 = 2 Cu+ + SO4-2
+          log_k -1.95
+          delta_h -19.079 kJ
 Antlerite
-	Cu3(OH)4SO4 + 4 H+ = 3 Cu+2 + 4 H2O + SO4-2
-	log_k 8.788
-	delta_h -0 kJ
+          Cu3(OH)4SO4 + 4 H+ = 3 Cu+2 + 4 H2O + SO4-2
+          log_k 8.788
+          delta_h -0 kJ
 Brochantite
-	Cu4(OH)6SO4 + 6 H+ = 4 Cu+2 + 6 H2O + SO4-2
-	log_k 15.222
-	delta_h -202.86 kJ
+          Cu4(OH)6SO4 + 6 H+ = 4 Cu+2 + 6 H2O + SO4-2
+          log_k 15.222
+          delta_h -202.86 kJ
 Langite
-	Cu4(OH)6SO4:H2O + 6 H+ = 4 Cu+2 + 7 H2O + SO4-2
-	log_k 17.4886
-	delta_h -165.55 kJ
+          Cu4(OH)6SO4:H2O + 6 H+ = 4 Cu+2 + 7 H2O + SO4-2
+          log_k 17.4886
+          delta_h -165.55 kJ
 CuOCuSO4
-	CuOCuSO4 + 2 H+ = 2 Cu+2 + H2O + SO4-2
-	log_k 10.3032
-	delta_h -137.777 kJ
+          CuOCuSO4 + 2 H+ = 2 Cu+2 + H2O + SO4-2
+          log_k 10.3032
+          delta_h -137.777 kJ
 CuSO4
-	CuSO4 = Cu+2 + SO4-2
-	log_k 2.9395
-	delta_h -73.04 kJ
+          CuSO4 = Cu+2 + SO4-2
+          log_k 2.9395
+          delta_h -73.04 kJ
 Chalcanthite
-	CuSO4:5H2O = Cu+2 + SO4-2 + 5 H2O
-	log_k -2.64
-	delta_h 6.025 kJ
+          CuSO4:5H2O = Cu+2 + SO4-2 + 5 H2O
+          log_k -2.64
+          delta_h 6.025 kJ
 Ag2SO4
-	Ag2SO4 = 2 Ag+ + SO4-2
-	log_k -4.82
-	delta_h 17 kJ
+          Ag2SO4 = 2 Ag+ + SO4-2
+          log_k -4.82
+          delta_h 17 kJ
 Ni4(OH)6SO4
-	Ni4(OH)6SO4 + 6 H+ = 4 Ni+2 + SO4-2 + 6 H2O
-	log_k 32
-	delta_h -0 kJ
+          Ni4(OH)6SO4 + 6 H+ = 4 Ni+2 + SO4-2 + 6 H2O
+          log_k 32
+          delta_h -0 kJ
 Retgersite
-	NiSO4:6H2O = Ni+2 + SO4-2 + 6 H2O
-	log_k -2.04
-	delta_h 4.6024 kJ
+          NiSO4:6H2O = Ni+2 + SO4-2 + 6 H2O
+          log_k -2.04
+          delta_h 4.6024 kJ
 Morenosite
-	NiSO4:7H2O = Ni+2 + SO4-2 + 7 H2O
-	log_k -2.1449
-	delta_h 12.1802 kJ
+          NiSO4:7H2O = Ni+2 + SO4-2 + 7 H2O
+          log_k -2.1449
+          delta_h 12.1802 kJ
 CoSO4
-	CoSO4 = Co+2 + SO4-2
-	log_k 2.8024
-	delta_h -79.277 kJ
+          CoSO4 = Co+2 + SO4-2
+          log_k 2.8024
+          delta_h -79.277 kJ
 CoSO4:6H2O
-	CoSO4:6H2O = Co+2 + SO4-2 + 6 H2O
-	log_k -2.4726
-	delta_h 1.0801 kJ
+          CoSO4:6H2O = Co+2 + SO4-2 + 6 H2O
+          log_k -2.4726
+          delta_h 1.0801 kJ
 Melanterite
-	FeSO4:7H2O = Fe+2 + SO4-2 + 7 H2O
-	log_k -2.209
-	delta_h 20.5 kJ
+          FeSO4:7H2O = Fe+2 + SO4-2 + 7 H2O
+          log_k -2.209
+          delta_h 20.5 kJ
 Fe2(SO4)3
-	Fe2(SO4)3 = 2 Fe+3 + 3 SO4-2
-	log_k -3.7343
-	delta_h -242.028 kJ
+          Fe2(SO4)3 = 2 Fe+3 + 3 SO4-2
+          log_k -3.7343
+          delta_h -242.028 kJ
 H-Jarosite
-	(H3O)Fe3(SO4)2(OH)6 + 5 H+ = 3 Fe+3 + 2 SO4-2 + 7 H2O
-	log_k -12.1
-	delta_h -230.748 kJ
+          (H3O)Fe3(SO4)2(OH)6 + 5 H+ = 3 Fe+3 + 2 SO4-2 + 7 H2O
+          log_k -12.1
+          delta_h -230.748 kJ
 Na-Jarosite
-	NaFe3(SO4)2(OH)6 + 6 H+ = Na+ + 3 Fe+3 + 2 SO4-2 + 6 H2O
-	log_k -11.2
-	delta_h -151.377 kJ
+          NaFe3(SO4)2(OH)6 + 6 H+ = Na+ + 3 Fe+3 + 2 SO4-2 + 6 H2O
+          log_k -11.2
+          delta_h -151.377 kJ
 K-Jarosite
-	KFe3(SO4)2(OH)6 + 6 H+ = K+ + 3 Fe+3 + 2 SO4-2 + 6 H2O
-	log_k -14.8
-	delta_h -130.875 kJ
+          KFe3(SO4)2(OH)6 + 6 H+ = K+ + 3 Fe+3 + 2 SO4-2 + 6 H2O
+          log_k -14.8
+          delta_h -130.875 kJ
 MnSO4
-	MnSO4 = Mn+2 + SO4-2
-	log_k 2.5831
-	delta_h -64.8401 kJ
+          MnSO4 = Mn+2 + SO4-2
+          log_k 2.5831
+          delta_h -64.8401 kJ
 Mn2(SO4)3
-	Mn2(SO4)3 = 2 Mn+3 + 3 SO4-2
-	log_k -5.711
-	delta_h -163.427 kJ
+          Mn2(SO4)3 = 2 Mn+3 + 3 SO4-2
+          log_k -5.711
+          delta_h -163.427 kJ
 VOSO4
-	VOSO4 = VO+2 + SO4-2
-	log_k 3.6097
-	delta_h -86.7401 kJ
+          VOSO4 = VO+2 + SO4-2
+          log_k 3.6097
+          delta_h -86.7401 kJ
 Epsomite
-	MgSO4:7H2O = Mg+2 + SO4-2 + 7 H2O
-	log_k -2.1265
-	delta_h 11.5601 kJ
+          MgSO4:7H2O = Mg+2 + SO4-2 + 7 H2O
+          log_k -2.1265
+          delta_h 11.5601 kJ
 Anhydrite
-	CaSO4 = Ca+2 + SO4-2
-	log_k -4.36
-	delta_h -7.2 kJ
+          CaSO4 = Ca+2 + SO4-2
+          log_k -4.36
+          delta_h -7.2 kJ
 Gypsum
-	CaSO4:2H2O = Ca+2 + SO4-2 + 2 H2O
-	log_k -4.61
-	delta_h 1 kJ
+          CaSO4:2H2O = Ca+2 + SO4-2 + 2 H2O
+          log_k -4.61
+          delta_h 1 kJ
 Celestite
-	SrSO4 = Sr+2 + SO4-2
-	log_k -6.62
-	delta_h 2 kJ
+          SrSO4 = Sr+2 + SO4-2
+          log_k -6.62
+          delta_h 2 kJ
 Barite
-	BaSO4 = Ba+2 + SO4-2
-	log_k -9.98
-	delta_h 23 kJ
+          BaSO4 = Ba+2 + SO4-2
+          log_k -9.98
+          delta_h 23 kJ
 Mirabilite
-	Na2SO4:10H2O = 2 Na+ + SO4-2 + 10 H2O
-	log_k -1.114
-	delta_h 79.4416 kJ
+          Na2SO4:10H2O = 2 Na+ + SO4-2 + 10 H2O
+          log_k -1.114
+          delta_h 79.4416 kJ
 Thenardite
-	Na2SO4 = 2 Na+ + SO4-2
-	log_k 0.3217
-	delta_h -9.121 kJ
+          Na2SO4 = 2 Na+ + SO4-2
+          log_k 0.3217
+          delta_h -9.121 kJ
 K-Alum
-	KAl(SO4)2:12H2O = K+ + Al+3 + 2 SO4-2 + 12 H2O
-	log_k -5.17
-	delta_h 30.2085 kJ
+          KAl(SO4)2:12H2O = K+ + Al+3 + 2 SO4-2 + 12 H2O
+          log_k -5.17
+          delta_h 30.2085 kJ
 Alunite
-	KAl3(SO4)2(OH)6 + 6 H+ = K+ + 3 Al+3 + 2 SO4-2 + 6 H2O
-	log_k -1.4
-	delta_h -210 kJ
+          KAl3(SO4)2(OH)6 + 6 H+ = K+ + 3 Al+3 + 2 SO4-2 + 6 H2O
+          log_k -1.4
+          delta_h -210 kJ
 (NH4)2CrO4
-	(NH4)2CrO4 = CrO4-2 + 2 NH4+
-	log_k 0.4046
-	delta_h 9.163 kJ
+          (NH4)2CrO4 = CrO4-2 + 2 NH4+
+          log_k 0.4046
+          delta_h 9.163 kJ
 PbCrO4
-	PbCrO4 = Pb+2 + CrO4-2
-	log_k -12.6
-	delta_h 44.18 kJ
+          PbCrO4 = Pb+2 + CrO4-2
+          log_k -12.6
+          delta_h 44.18 kJ
 Tl2CrO4
-	Tl2CrO4 = 2 Tl+ + CrO4-2
-	log_k -12.01
-	delta_h 74.27 kJ
+          Tl2CrO4 = 2 Tl+ + CrO4-2
+          log_k -12.01
+          delta_h 74.27 kJ
 Hg2CrO4
-	Hg2CrO4 = Hg2+2 + CrO4-2
-	log_k -8.7
-	delta_h -0 kJ
+          Hg2CrO4 = Hg2+2 + CrO4-2
+          log_k -8.7
+          delta_h -0 kJ
 CuCrO4
-	CuCrO4 = Cu+2 + CrO4-2
-	log_k -5.44
-	delta_h -0 kJ
+          CuCrO4 = Cu+2 + CrO4-2
+          log_k -5.44
+          delta_h -0 kJ
 Ag2CrO4
-	Ag2CrO4 = 2 Ag+ + CrO4-2
-	log_k -11.59
-	delta_h 62 kJ
+          Ag2CrO4 = 2 Ag+ + CrO4-2
+          log_k -11.59
+          delta_h 62 kJ
 MgCrO4
-	MgCrO4 = CrO4-2 + Mg+2
-	log_k 5.3801
-	delta_h -88.9518 kJ
+          MgCrO4 = CrO4-2 + Mg+2
+          log_k 5.3801
+          delta_h -88.9518 kJ
 CaCrO4
-	CaCrO4 = Ca+2 + CrO4-2
-	log_k -2.2657
-	delta_h -26.945 kJ
+          CaCrO4 = Ca+2 + CrO4-2
+          log_k -2.2657
+          delta_h -26.945 kJ
 SrCrO4
-	SrCrO4 = Sr+2 + CrO4-2
-	log_k -4.65
-	delta_h -10.1253 kJ
+          SrCrO4 = Sr+2 + CrO4-2
+          log_k -4.65
+          delta_h -10.1253 kJ
 BaCrO4
-	BaCrO4 = Ba+2 + CrO4-2
-	log_k -9.67
-	delta_h 33 kJ
+          BaCrO4 = Ba+2 + CrO4-2
+          log_k -9.67
+          delta_h 33 kJ
 Li2CrO4
-	Li2CrO4 = CrO4-2 + 2 Li+
-	log_k 4.8568
-	delta_h -45.2792 kJ
+          Li2CrO4 = CrO4-2 + 2 Li+
+          log_k 4.8568
+          delta_h -45.2792 kJ
 Na2CrO4
-	Na2CrO4 = CrO4-2 + 2 Na+
-	log_k 2.9302
-	delta_h -19.6301 kJ
+          Na2CrO4 = CrO4-2 + 2 Na+
+          log_k 2.9302
+          delta_h -19.6301 kJ
 Na2Cr2O7
-	Na2Cr2O7 + H2O = 2 CrO4-2 + 2 Na+ + 2 H+
-	log_k -9.8953
-	delta_h 22.1961 kJ
+          Na2Cr2O7 + H2O = 2 CrO4-2 + 2 Na+ + 2 H+
+          log_k -9.8953
+          delta_h 22.1961 kJ
 K2CrO4
-	K2CrO4 = CrO4-2 + 2 K+
-	log_k -0.5134
-	delta_h 18.2699 kJ
+          K2CrO4 = CrO4-2 + 2 K+
+          log_k -0.5134
+          delta_h 18.2699 kJ
 K2Cr2O7
-	K2Cr2O7 + H2O = 2 CrO4-2 + 2 K+ + 2 H+
-	log_k -17.2424
-	delta_h 80.7499 kJ
+          K2Cr2O7 + H2O = 2 CrO4-2 + 2 K+ + 2 H+
+          log_k -17.2424
+          delta_h 80.7499 kJ
 Hg2SeO3
-	Hg2SeO3 + H+ = Hg2+2 + HSeO3-
-	log_k -4.657
-	delta_h -0 kJ
+          Hg2SeO3 + H+ = Hg2+2 + HSeO3-
+          log_k -4.657
+          delta_h -0 kJ
 HgSeO3
-	HgSeO3 + 2 H2O = Hg(OH)2 + H+ + HSeO3-
-	log_k -12.43
-	delta_h -0 kJ
+          HgSeO3 + 2 H2O = Hg(OH)2 + H+ + HSeO3-
+          log_k -12.43
+          delta_h -0 kJ
 Ag2SeO3
-	Ag2SeO3 + H+ = 2 Ag+ + HSeO3-
-	log_k -7.15
-	delta_h 39.68 kJ
+          Ag2SeO3 + H+ = 2 Ag+ + HSeO3-
+          log_k -7.15
+          delta_h 39.68 kJ
 CuSeO3:2H2O
-	CuSeO3:2H2O + H+ = Cu+2 + HSeO3- + 2 H2O
-	log_k 0.5116
-	delta_h -36.861 kJ
+          CuSeO3:2H2O + H+ = Cu+2 + HSeO3- + 2 H2O
+          log_k 0.5116
+          delta_h -36.861 kJ
 NiSeO3:2H2O
-	NiSeO3:2H2O + H+ = HSeO3- + Ni+2 + 2 H2O
-	log_k 2.8147
-	delta_h -31.0034 kJ
+          NiSeO3:2H2O + H+ = HSeO3- + Ni+2 + 2 H2O
+          log_k 2.8147
+          delta_h -31.0034 kJ
 CoSeO3
-	CoSeO3 + H+ = Co+2 + HSeO3-
-	log_k 1.32
-	delta_h -0 kJ
+          CoSeO3 + H+ = Co+2 + HSeO3-
+          log_k 1.32
+          delta_h -0 kJ
 Fe2(SeO3)3:2H2O
-	Fe2(SeO3)3:2H2O + 3 H+ = 3 HSeO3- + 2 Fe+3 + 2 H2O
-	log_k -20.6262
-	delta_h -0 kJ
+          Fe2(SeO3)3:2H2O + 3 H+ = 3 HSeO3- + 2 Fe+3 + 2 H2O
+          log_k -20.6262
+          delta_h -0 kJ
 Fe2(OH)4SeO3
-	Fe2(OH)4SeO3 + 5 H+ = HSeO3- + 2 Fe+3 + 4 H2O
-	log_k 1.5539
-	delta_h -0 kJ
+          Fe2(OH)4SeO3 + 5 H+ = HSeO3- + 2 Fe+3 + 4 H2O
+          log_k 1.5539
+          delta_h -0 kJ
 MnSeO3
-	MnSeO3 + H+ = Mn+2 + HSeO3-
-	log_k 1.13
-	delta_h -0 kJ
+          MnSeO3 + H+ = Mn+2 + HSeO3-
+          log_k 1.13
+          delta_h -0 kJ
 MnSeO3:2H2O
-	MnSeO3:2H2O + H+ = HSeO3- + Mn+2 + 2 H2O
-	log_k 0.9822
-	delta_h 8.4935 kJ
+          MnSeO3:2H2O + H+ = HSeO3- + Mn+2 + 2 H2O
+          log_k 0.9822
+          delta_h 8.4935 kJ
 MgSeO3:6H2O
-	MgSeO3:6H2O + H+ = Mg+2 + HSeO3- + 6 H2O
-	log_k 3.0554
-	delta_h 5.23 kJ
+          MgSeO3:6H2O + H+ = Mg+2 + HSeO3- + 6 H2O
+          log_k 3.0554
+          delta_h 5.23 kJ
 CaSeO3:2H2O
-	CaSeO3:2H2O + H+ = HSeO3- + Ca+2 + 2 H2O
-	log_k 2.8139
-	delta_h -19.4556 kJ
+          CaSeO3:2H2O + H+ = HSeO3- + Ca+2 + 2 H2O
+          log_k 2.8139
+          delta_h -19.4556 kJ
 SrSeO3
-	SrSeO3 + H+ = Sr+2 + HSeO3-
-	log_k 2.3
-	delta_h -0 kJ
+          SrSeO3 + H+ = Sr+2 + HSeO3-
+          log_k 2.3
+          delta_h -0 kJ
 BaSeO3
-	BaSeO3 + H+ = Ba+2 + HSeO3-
-	log_k 1.83
-	delta_h 11.98 kJ
+          BaSeO3 + H+ = Ba+2 + HSeO3-
+          log_k 1.83
+          delta_h 11.98 kJ
 Na2SeO3:5H2O
-	Na2SeO3:5H2O + H+ = 2 Na+ + HSeO3- + 5 H2O
-	log_k 10.3
-	delta_h -0 kJ
+          Na2SeO3:5H2O + H+ = 2 Na+ + HSeO3- + 5 H2O
+          log_k 10.3
+          delta_h -0 kJ
 PbSeO4
-	PbSeO4 = Pb+2 + SeO4-2
-	log_k -6.84
-	delta_h 15 kJ
+          PbSeO4 = Pb+2 + SeO4-2
+          log_k -6.84
+          delta_h 15 kJ
 Tl2SeO4
-	Tl2SeO4 = 2 Tl+ + SeO4-2
-	log_k -4.1
-	delta_h 43 kJ
+          Tl2SeO4 = 2 Tl+ + SeO4-2
+          log_k -4.1
+          delta_h 43 kJ
 ZnSeO4:6H2O
-	ZnSeO4:6H2O = Zn+2 + SeO4-2 + 6 H2O
-	log_k -1.52
-	delta_h -0 kJ
+          ZnSeO4:6H2O = Zn+2 + SeO4-2 + 6 H2O
+          log_k -1.52
+          delta_h -0 kJ
 CdSeO4:2H2O
-	CdSeO4:2H2O = Cd+2 + SeO4-2 + 2 H2O
-	log_k -1.85
-	delta_h -0 kJ
+          CdSeO4:2H2O = Cd+2 + SeO4-2 + 2 H2O
+          log_k -1.85
+          delta_h -0 kJ
 Ag2SeO4
-	Ag2SeO4 = 2 Ag+ + SeO4-2
-	log_k -8.91
-	delta_h -43.5 kJ
+          Ag2SeO4 = 2 Ag+ + SeO4-2
+          log_k -8.91
+          delta_h -43.5 kJ
 CuSeO4:5H2O
-	CuSeO4:5H2O = Cu+2 + SeO4-2 + 5 H2O
-	log_k -2.44
-	delta_h -0 kJ
+          CuSeO4:5H2O = Cu+2 + SeO4-2 + 5 H2O
+          log_k -2.44
+          delta_h -0 kJ
 NiSeO4:6H2O
-	NiSeO4:6H2O = Ni+2 + SeO4-2 + 6 H2O
-	log_k -1.52
-	delta_h -0 kJ
+          NiSeO4:6H2O = Ni+2 + SeO4-2 + 6 H2O
+          log_k -1.52
+          delta_h -0 kJ
 CoSeO4:6H2O
-	CoSeO4:6H2O = Co+2 + SeO4-2 + 6 H2O
-	log_k -1.53
-	delta_h -0 kJ
+          CoSeO4:6H2O = Co+2 + SeO4-2 + 6 H2O
+          log_k -1.53
+          delta_h -0 kJ
 MnSeO4:5H2O
-	MnSeO4:5H2O = Mn+2 + SeO4-2 + 5 H2O
-	log_k -2.05
-	delta_h -0 kJ
+          MnSeO4:5H2O = Mn+2 + SeO4-2 + 5 H2O
+          log_k -2.05
+          delta_h -0 kJ
 UO2SeO4:4H2O
-	UO2SeO4:4H2O = UO2+2 + SeO4-2 + 4 H2O
-	log_k -2.25
-	delta_h -0 kJ
+          UO2SeO4:4H2O = UO2+2 + SeO4-2 + 4 H2O
+          log_k -2.25
+          delta_h -0 kJ
 MgSeO4:6H2O
-	MgSeO4:6H2O = Mg+2 + SeO4-2 + 6 H2O
-	log_k -1.2
-	delta_h -0 kJ
+          MgSeO4:6H2O = Mg+2 + SeO4-2 + 6 H2O
+          log_k -1.2
+          delta_h -0 kJ
 CaSeO4:2H2O
-	CaSeO4:2H2O = Ca+2 + SeO4-2 + 2 H2O
-	log_k -3.02
-	delta_h -8.3 kJ
+          CaSeO4:2H2O = Ca+2 + SeO4-2 + 2 H2O
+          log_k -3.02
+          delta_h -8.3 kJ
 SrSeO4
-	SrSeO4 = Sr+2 + SeO4-2
-	log_k -4.4
-	delta_h 0.4 kJ
+          SrSeO4 = Sr+2 + SeO4-2
+          log_k -4.4
+          delta_h 0.4 kJ
 BaSeO4
-	BaSeO4 = Ba+2 + SeO4-2
-	log_k -7.46
-	delta_h 22 kJ
+          BaSeO4 = Ba+2 + SeO4-2
+          log_k -7.46
+          delta_h 22 kJ
 BeSeO4:4H2O
-	BeSeO4:4H2O = Be+2 + SeO4-2 + 4 H2O
-	log_k -2.94
-	delta_h -0 kJ
+          BeSeO4:4H2O = Be+2 + SeO4-2 + 4 H2O
+          log_k -2.94
+          delta_h -0 kJ
 Na2SeO4
-	Na2SeO4 = 2 Na+ + SeO4-2
-	log_k 1.28
-	delta_h -0 kJ
+          Na2SeO4 = 2 Na+ + SeO4-2
+          log_k 1.28
+          delta_h -0 kJ
 K2SeO4
-	K2SeO4 = 2 K+ + SeO4-2
-	log_k -0.73
-	delta_h -0 kJ
+          K2SeO4 = 2 K+ + SeO4-2
+          log_k -0.73
+          delta_h -0 kJ
 (NH4)2SeO4
-	(NH4)2SeO4 = 2 NH4+ + SeO4-2
-	log_k 0.45
-	delta_h -0 kJ
+          (NH4)2SeO4 = 2 NH4+ + SeO4-2
+          log_k 0.45
+          delta_h -0 kJ
 H2MoO4
-	H2MoO4 = MoO4-2 + 2 H+
-	log_k -12.8765
-	delta_h 49 kJ
+          H2MoO4 = MoO4-2 + 2 H+
+          log_k -12.8765
+          delta_h 49 kJ
 PbMoO4
-	PbMoO4 = Pb+2 + MoO4-2
-	log_k -15.62
-	delta_h 53.93 kJ
+          PbMoO4 = Pb+2 + MoO4-2
+          log_k -15.62
+          delta_h 53.93 kJ
 Al2(MoO4)3
-	Al2(MoO4)3 = 3 MoO4-2 + 2 Al+3
-	log_k 2.3675
-	delta_h -260.8 kJ
+          Al2(MoO4)3 = 3 MoO4-2 + 2 Al+3
+          log_k 2.3675
+          delta_h -260.8 kJ
 Tl2MoO4
-	Tl2MoO4 = MoO4-2 + 2 Tl+
-	log_k -7.9887
-	delta_h -0 kJ
+          Tl2MoO4 = MoO4-2 + 2 Tl+
+          log_k -7.9887
+          delta_h -0 kJ
 ZnMoO4
-	ZnMoO4 = MoO4-2 + Zn+2
-	log_k -10.1254
-	delta_h -10.6901 kJ
+          ZnMoO4 = MoO4-2 + Zn+2
+          log_k -10.1254
+          delta_h -10.6901 kJ
 CdMoO4
-	CdMoO4 = MoO4-2 + Cd+2
-	log_k -14.1497
-	delta_h 19.48 kJ
+          CdMoO4 = MoO4-2 + Cd+2
+          log_k -14.1497
+          delta_h 19.48 kJ
 CuMoO4
-	CuMoO4 = MoO4-2 + Cu+2
-	log_k -13.0762
-	delta_h 12.2 kJ
+          CuMoO4 = MoO4-2 + Cu+2
+          log_k -13.0762
+          delta_h 12.2 kJ
 Ag2MoO4
-	Ag2MoO4 = 2 Ag+ + MoO4-2
-	log_k -11.55
-	delta_h 52.7 kJ
+          Ag2MoO4 = 2 Ag+ + MoO4-2
+          log_k -11.55
+          delta_h 52.7 kJ
 NiMoO4
-	NiMoO4 = MoO4-2 + Ni+2
-	log_k -11.1421
-	delta_h 1.3 kJ
+          NiMoO4 = MoO4-2 + Ni+2
+          log_k -11.1421
+          delta_h 1.3 kJ
 CoMoO4
-	CoMoO4 = MoO4-2 + Co+2
-	log_k -7.7609
-	delta_h -23.3999 kJ
+          CoMoO4 = MoO4-2 + Co+2
+          log_k -7.7609
+          delta_h -23.3999 kJ
 FeMoO4
-	FeMoO4 = MoO4-2 + Fe+2
-	log_k -10.091
-	delta_h -11.1 kJ
+          FeMoO4 = MoO4-2 + Fe+2
+          log_k -10.091
+          delta_h -11.1 kJ
 BeMoO4
-	BeMoO4 = MoO4-2 + Be+2
-	log_k -1.7817
-	delta_h -56.4 kJ
+          BeMoO4 = MoO4-2 + Be+2
+          log_k -1.7817
+          delta_h -56.4 kJ
 MgMoO4
-	MgMoO4 = Mg+2 + MoO4-2
-	log_k -1.85
-	delta_h -0 kJ
+          MgMoO4 = Mg+2 + MoO4-2
+          log_k -1.85
+          delta_h -0 kJ
 CaMoO4
-	CaMoO4 = Ca+2 + MoO4-2
-	log_k -7.95
-	delta_h -2 kJ
+          CaMoO4 = Ca+2 + MoO4-2
+          log_k -7.95
+          delta_h -2 kJ
 BaMoO4
-	BaMoO4 = MoO4-2 + Ba+2
-	log_k -6.9603
-	delta_h 10.96 kJ
+          BaMoO4 = MoO4-2 + Ba+2
+          log_k -6.9603
+          delta_h 10.96 kJ
 Li2MoO4
-	Li2MoO4 = MoO4-2 + 2 Li+
-	log_k 2.4416
-	delta_h -33.9399 kJ
+          Li2MoO4 = MoO4-2 + 2 Li+
+          log_k 2.4416
+          delta_h -33.9399 kJ
 Na2MoO4
-	Na2MoO4 = MoO4-2 + 2 Na+
-	log_k 1.4901
-	delta_h -9.98 kJ
+          Na2MoO4 = MoO4-2 + 2 Na+
+          log_k 1.4901
+          delta_h -9.98 kJ
 Na2MoO4:2H2O
-	Na2MoO4:2H2O = MoO4-2 + 2 Na+ + 2 H2O
-	log_k 1.224
-	delta_h -0 kJ
+          Na2MoO4:2H2O = MoO4-2 + 2 Na+ + 2 H2O
+          log_k 1.224
+          delta_h -0 kJ
 Na2Mo2O7
-	Na2Mo2O7 + H2O = 2 MoO4-2 + 2 Na+ + 2 H+
-	log_k -16.5966
-	delta_h 56.2502 kJ
+          Na2Mo2O7 + H2O = 2 MoO4-2 + 2 Na+ + 2 H+
+          log_k -16.5966
+          delta_h 56.2502 kJ
 K2MoO4
-	K2MoO4 = MoO4-2 + 2 K+
-	log_k 3.2619
-	delta_h -3.38 kJ
+          K2MoO4 = MoO4-2 + 2 K+
+          log_k 3.2619
+          delta_h -3.38 kJ
 PbHPO4
-	PbHPO4 = Pb+2 + H+ + PO4-3
-	log_k -23.805
-	delta_h -0 kJ
+          PbHPO4 = Pb+2 + H+ + PO4-3
+          log_k -23.805
+          delta_h -0 kJ
 Pb3(PO4)2
-	Pb3(PO4)2 = 3 Pb+2 + 2 PO4-3
-	log_k -43.53
-	delta_h -0 kJ
+          Pb3(PO4)2 = 3 Pb+2 + 2 PO4-3
+          log_k -43.53
+          delta_h -0 kJ
 Pyromorphite
-	Pb5(PO4)3Cl = 5 Pb+2 + 3 PO4-3 + Cl-
-	log_k -84.43
-	delta_h -0 kJ
+          Pb5(PO4)3Cl = 5 Pb+2 + 3 PO4-3 + Cl-
+          log_k -84.43
+          delta_h -0 kJ
 Hydroxylpyromorphite
-	Pb5(PO4)3OH + H+ = 5 Pb+2 + 3 PO4-3 + H2O
-	log_k -62.79
-	delta_h -0 kJ
+          Pb5(PO4)3OH + H+ = 5 Pb+2 + 3 PO4-3 + H2O
+          log_k -62.79
+          delta_h -0 kJ
 Plumbgummite
-	PbAl3(PO4)2(OH)5:H2O + 5 H+ = Pb+2 + 3 Al+3 + 2 PO4-3 + 6 H2O
-	log_k -32.79
-	delta_h -0 kJ
+          PbAl3(PO4)2(OH)5:H2O + 5 H+ = Pb+2 + 3 Al+3 + 2 PO4-3 + 6 H2O
+          log_k -32.79
+          delta_h -0 kJ
 Hinsdalite
-	PbAl3PO4SO4(OH)6 + 6 H+ = Pb+2 + 3 Al+3 + PO4-3 + SO4-2 + 6 H2O
-	log_k -2.5
-	delta_h -0 kJ
+          PbAl3PO4SO4(OH)6 + 6 H+ = Pb+2 + 3 Al+3 + PO4-3 + SO4-2 + 6 H2O
+          log_k -2.5
+          delta_h -0 kJ
 Tsumebite
-	Pb2CuPO4(OH)3:3H2O + 3 H+ = 2 Pb+2 + Cu+2 + PO4-3 + 6 H2O
-	log_k -9.79
-	delta_h -0 kJ
+          Pb2CuPO4(OH)3:3H2O + 3 H+ = 2 Pb+2 + Cu+2 + PO4-3 + 6 H2O
+          log_k -9.79
+          delta_h -0 kJ
 Zn3(PO4)2:4H2O
-	Zn3(PO4)2:4H2O = 3 Zn+2 + 2 PO4-3 + 4 H2O
-	log_k -35.42
-	delta_h -0 kJ
+          Zn3(PO4)2:4H2O = 3 Zn+2 + 2 PO4-3 + 4 H2O
+          log_k -35.42
+          delta_h -0 kJ
 Cd3(PO4)2
-	Cd3(PO4)2 = 3 Cd+2 + 2 PO4-3
-	log_k -32.6
-	delta_h -0 kJ
+          Cd3(PO4)2 = 3 Cd+2 + 2 PO4-3
+          log_k -32.6
+          delta_h -0 kJ
 Hg2HPO4
-	Hg2HPO4 = Hg2+2 + H+ + PO4-3
-	log_k -24.775
-	delta_h -0 kJ
+          Hg2HPO4 = Hg2+2 + H+ + PO4-3
+          log_k -24.775
+          delta_h -0 kJ
 Cu3(PO4)2
-	Cu3(PO4)2 = 3 Cu+2 + 2 PO4-3
-	log_k -36.85
-	delta_h -0 kJ
+          Cu3(PO4)2 = 3 Cu+2 + 2 PO4-3
+          log_k -36.85
+          delta_h -0 kJ
 Cu3(PO4)2:3H2O
-	Cu3(PO4)2:3H2O = 3 Cu+2 + 2 PO4-3 + 3 H2O
-	log_k -35.12
-	delta_h -0 kJ
+          Cu3(PO4)2:3H2O = 3 Cu+2 + 2 PO4-3 + 3 H2O
+          log_k -35.12
+          delta_h -0 kJ
 Ag3PO4
-	Ag3PO4 = 3 Ag+ + PO4-3
-	log_k -17.59
-	delta_h -0 kJ
+          Ag3PO4 = 3 Ag+ + PO4-3
+          log_k -17.59
+          delta_h -0 kJ
 Ni3(PO4)2
-	Ni3(PO4)2 = 3 Ni+2 + 2 PO4-3
-	log_k -31.3
-	delta_h -0 kJ
+          Ni3(PO4)2 = 3 Ni+2 + 2 PO4-3
+          log_k -31.3
+          delta_h -0 kJ
 CoHPO4
-	CoHPO4 = Co+2 + PO4-3 + H+
-	log_k -19.0607
-	delta_h -0 kJ
+          CoHPO4 = Co+2 + PO4-3 + H+
+          log_k -19.0607
+          delta_h -0 kJ
 Co3(PO4)2
-	Co3(PO4)2 = 3 Co+2 + 2 PO4-3
-	log_k -34.6877
-	delta_h -0 kJ
+          Co3(PO4)2 = 3 Co+2 + 2 PO4-3
+          log_k -34.6877
+          delta_h -0 kJ
 Vivianite
-	Fe3(PO4)2:8H2O = 3 Fe+2 + 2 PO4-3 + 8 H2O
-	log_k -36
-	delta_h -0 kJ
+          Fe3(PO4)2:8H2O = 3 Fe+2 + 2 PO4-3 + 8 H2O
+          log_k -36
+          delta_h -0 kJ
 Strengite
-	FePO4:2H2O = Fe+3 + PO4-3 + 2 H2O
-	log_k -26.4
-	delta_h -9.3601 kJ
+          FePO4:2H2O = Fe+3 + PO4-3 + 2 H2O
+          log_k -26.4
+          delta_h -9.3601 kJ
 Mn3(PO4)2
-	Mn3(PO4)2 = 3 Mn+2 + 2 PO4-3
-	log_k -23.827
-	delta_h 8.8701 kJ
+          Mn3(PO4)2 = 3 Mn+2 + 2 PO4-3
+          log_k -23.827
+          delta_h 8.8701 kJ
 MnHPO4
-	MnHPO4 = Mn+2 + PO4-3 + H+
-	log_k -25.4
-	delta_h -0 kJ
+          MnHPO4 = Mn+2 + PO4-3 + H+
+          log_k -25.4
+          delta_h -0 kJ
 (VO)3(PO4)2
-	(VO)3(PO4)2 = 3 VO+2 + 2 PO4-3
-	log_k -25.1
-	delta_h -0 kJ
+          (VO)3(PO4)2 = 3 VO+2 + 2 PO4-3
+          log_k -25.1
+          delta_h -0 kJ
 Mg3(PO4)2
-	Mg3(PO4)2 = 3 Mg+2 + 2 PO4-3
-	log_k -23.28
-	delta_h -0 kJ
+          Mg3(PO4)2 = 3 Mg+2 + 2 PO4-3
+          log_k -23.28
+          delta_h -0 kJ
 MgHPO4:3H2O
-	MgHPO4:3H2O = Mg+2 + H+ + PO4-3 + 3 H2O
-	log_k -18.175
-	delta_h -0 kJ
+          MgHPO4:3H2O = Mg+2 + H+ + PO4-3 + 3 H2O
+          log_k -18.175
+          delta_h -0 kJ
 FCO3Apatite
-	Ca9.316Na0.36Mg0.144(PO4)4.8(CO3)1.2F2.48 = 9.316 Ca+2 + 0.36 Na+ + 0.144 Mg+2 + 4.8 PO4-3 + 1.2 CO3-2 + 2.48 F-
-	log_k -114.4
-	delta_h 164.808 kJ
+          Ca9.316Na0.36Mg0.144(PO4)4.8(CO3)1.2F2.48 = 9.316 Ca+2 + 0.36 Na+ + 0.144 Mg+2 + 4.8 PO4-3 + 1.2 CO3-2 + 2.48 F-
+          log_k -114.4
+          delta_h 164.808 kJ
 Hydroxylapatite
-	Ca5(PO4)3OH + H+ = 5 Ca+2 + 3 PO4-3 + H2O
-	log_k -44.333
-	delta_h -0 kJ
+          Ca5(PO4)3OH + H+ = 5 Ca+2 + 3 PO4-3 + H2O
+          log_k -44.333
+          delta_h -0 kJ
 CaHPO4:2H2O
-	CaHPO4:2H2O = Ca+2 + H+ + PO4-3 + 2 H2O
-	log_k -18.995
-	delta_h 23 kJ
+          CaHPO4:2H2O = Ca+2 + H+ + PO4-3 + 2 H2O
+          log_k -18.995
+          delta_h 23 kJ
 CaHPO4
-	CaHPO4 = Ca+2 + H+ + PO4-3
-	log_k -19.275
-	delta_h 31 kJ
+          CaHPO4 = Ca+2 + H+ + PO4-3
+          log_k -19.275
+          delta_h 31 kJ
 Ca3(PO4)2(beta)
-	Ca3(PO4)2 = 3 Ca+2 + 2 PO4-3
-	log_k -28.92
-	delta_h 54 kJ
+          Ca3(PO4)2 = 3 Ca+2 + 2 PO4-3
+          log_k -28.92
+          delta_h 54 kJ
 Ca4H(PO4)3:3H2O
-	Ca4H(PO4)3:3H2O = 4 Ca+2 + H+ + 3 PO4-3 + 3 H2O
-	log_k -47.08
-	delta_h -0 kJ
+          Ca4H(PO4)3:3H2O = 4 Ca+2 + H+ + 3 PO4-3 + 3 H2O
+          log_k -47.08
+          delta_h -0 kJ
 SrHPO4
-	SrHPO4 = Sr+2 + H+ + PO4-3
-	log_k -19.295
-	delta_h -0 kJ
+          SrHPO4 = Sr+2 + H+ + PO4-3
+          log_k -19.295
+          delta_h -0 kJ
 BaHPO4
-	BaHPO4 = Ba+2 + H+ + PO4-3
-	log_k -19.775
-	delta_h -0 kJ
+          BaHPO4 = Ba+2 + H+ + PO4-3
+          log_k -19.775
+          delta_h -0 kJ
 U(HPO4)2:4H2O
-	U(HPO4)2:4H2O = U+4 + 2 PO4-3 + 2 H+ + 4 H2O
-	log_k -51.584
-	delta_h 16.0666 kJ
+          U(HPO4)2:4H2O = U+4 + 2 PO4-3 + 2 H+ + 4 H2O
+          log_k -51.584
+          delta_h 16.0666 kJ
 (UO2)3(PO4)2
-	(UO2)3(PO4)2 = 3 UO2+2 + 2 PO4-3
-	log_k -49.4
-	delta_h 397.062 kJ
+          (UO2)3(PO4)2 = 3 UO2+2 + 2 PO4-3
+          log_k -49.4
+          delta_h 397.062 kJ
 UO2HPO4
-	UO2HPO4 = UO2+2 + H+ + PO4-3
-	log_k -24.225
-	delta_h -0 kJ
+          UO2HPO4 = UO2+2 + H+ + PO4-3
+          log_k -24.225
+          delta_h -0 kJ
 Uramphite
-	(NH4)2(UO2)2(PO4)2 = 2 UO2+2 + 2 NH4+ + 2 PO4-3
-	log_k -51.749
-	delta_h 40.5848 kJ
+          (NH4)2(UO2)2(PO4)2 = 2 UO2+2 + 2 NH4+ + 2 PO4-3
+          log_k -51.749
+          delta_h 40.5848 kJ
 Przhevalskite
-	Pb(UO2)2(PO4)2 = 2 UO2+2 + Pb+2 + 2 PO4-3
-	log_k -44.365
-	delta_h -46.024 kJ
+          Pb(UO2)2(PO4)2 = 2 UO2+2 + Pb+2 + 2 PO4-3
+          log_k -44.365
+          delta_h -46.024 kJ
 Torbernite
-	Cu(UO2)2(PO4)2 = 2 UO2+2 + Cu+2 + 2 PO4-3
-	log_k -45.279
-	delta_h -66.5256 kJ
+          Cu(UO2)2(PO4)2 = 2 UO2+2 + Cu+2 + 2 PO4-3
+          log_k -45.279
+          delta_h -66.5256 kJ
 Bassetite
-	Fe(UO2)2(PO4)2 = 2 UO2+2 + Fe+2 + 2 PO4-3
-	log_k -44.485
-	delta_h -83.2616 kJ
+          Fe(UO2)2(PO4)2 = 2 UO2+2 + Fe+2 + 2 PO4-3
+          log_k -44.485
+          delta_h -83.2616 kJ
 Saleeite
-	Mg(UO2)2(PO4)2 = 2 UO2+2 + Mg+2 + 2 PO4-3
-	log_k -43.646
-	delta_h -84.4331 kJ
+          Mg(UO2)2(PO4)2 = 2 UO2+2 + Mg+2 + 2 PO4-3
+          log_k -43.646
+          delta_h -84.4331 kJ
 Ningyoite
-	CaU(PO4)2:2H2O = U+4 + Ca+2 + 2 PO4-3 + 2 H2O
-	log_k -53.906
-	delta_h -9.4977 kJ
+          CaU(PO4)2:2H2O = U+4 + Ca+2 + 2 PO4-3 + 2 H2O
+          log_k -53.906
+          delta_h -9.4977 kJ
 H-Autunite
-	H2(UO2)2(PO4)2 = 2 UO2+2 + 2 H+ + 2 PO4-3
-	log_k -47.931
-	delta_h -15.0624 kJ
+          H2(UO2)2(PO4)2 = 2 UO2+2 + 2 H+ + 2 PO4-3
+          log_k -47.931
+          delta_h -15.0624 kJ
 Autunite
-	Ca(UO2)2(PO4)2 = 2 UO2+2 + Ca+2 + 2 PO4-3
-	log_k -43.927
-	delta_h -59.9986 kJ
+          Ca(UO2)2(PO4)2 = 2 UO2+2 + Ca+2 + 2 PO4-3
+          log_k -43.927
+          delta_h -59.9986 kJ
 Sr-Autunite
-	Sr(UO2)2(PO4)2 = 2 UO2+2 + Sr+2 + 2 PO4-3
-	log_k -44.457
-	delta_h -54.6012 kJ
+          Sr(UO2)2(PO4)2 = 2 UO2+2 + Sr+2 + 2 PO4-3
+          log_k -44.457
+          delta_h -54.6012 kJ
 Na-Autunite
-	Na2(UO2)2(PO4)2 = 2 UO2+2 + 2 Na+ + 2 PO4-3
-	log_k -47.409
-	delta_h -1.9246 kJ
+          Na2(UO2)2(PO4)2 = 2 UO2+2 + 2 Na+ + 2 PO4-3
+          log_k -47.409
+          delta_h -1.9246 kJ
 K-Autunite
-	K2(UO2)2(PO4)2 = 2 UO2+2 + 2 K+ + 2 PO4-3
-	log_k -48.244
-	delta_h 24.5182 kJ
+          K2(UO2)2(PO4)2 = 2 UO2+2 + 2 K+ + 2 PO4-3
+          log_k -48.244
+          delta_h 24.5182 kJ
 Uranocircite
-	Ba(UO2)2(PO4)2 = 2 UO2+2 + Ba+2 + 2 PO4-3
-	log_k -44.631
-	delta_h -42.2584 kJ
+          Ba(UO2)2(PO4)2 = 2 UO2+2 + Ba+2 + 2 PO4-3
+          log_k -44.631
+          delta_h -42.2584 kJ
 Pb3(AsO4)2
-	Pb3(AsO4)2 + 6 H+ = 3 Pb+2 + 2 H3AsO4
-	log_k 5.8
-	delta_h -0 kJ
+          Pb3(AsO4)2 + 6 H+ = 3 Pb+2 + 2 H3AsO4
+          log_k 5.8
+          delta_h -0 kJ
 AlAsO4:2H2O
-	AlAsO4:2H2O + 3 H+ = Al+3 + H3AsO4 + 2 H2O
-	log_k 4.8
-	delta_h -0 kJ
+          AlAsO4:2H2O + 3 H+ = Al+3 + H3AsO4 + 2 H2O
+          log_k 4.8
+          delta_h -0 kJ
 Zn3(AsO4)2:2.5H2O
-	Zn3(AsO4)2:2.5H2O + 6 H+ = 3 Zn+2 + 2 H3AsO4 + 2.5 H2O
-	log_k 13.65
-	delta_h -0 kJ
+          Zn3(AsO4)2:2.5H2O + 6 H+ = 3 Zn+2 + 2 H3AsO4 + 2.5 H2O
+          log_k 13.65
+          delta_h -0 kJ
 Cu3(AsO4)2:2H2O
-	Cu3(AsO4)2:2H2O + 6 H+ = 3 Cu+2 + 2 H3AsO4 + 2 H2O
-	log_k 6.1
-	delta_h -0 kJ
+          Cu3(AsO4)2:2H2O + 6 H+ = 3 Cu+2 + 2 H3AsO4 + 2 H2O
+          log_k 6.1
+          delta_h -0 kJ
 Ag3AsO3
-	Ag3AsO3 + 3 H+ = 3 Ag+ + H3AsO3
-	log_k 2.1573
-	delta_h -0 kJ
+          Ag3AsO3 + 3 H+ = 3 Ag+ + H3AsO3
+          log_k 2.1573
+          delta_h -0 kJ
 Ag3AsO4
-	Ag3AsO4 + 3 H+ = 3 Ag+ + H3AsO4
-	log_k -2.7867
-	delta_h -0 kJ
+          Ag3AsO4 + 3 H+ = 3 Ag+ + H3AsO4
+          log_k -2.7867
+          delta_h -0 kJ
 Ni3(AsO4)2:8H2O
-	Ni3(AsO4)2:8H2O + 6 H+ = 3 Ni+2 + 2 H3AsO4 + 8 H2O
-	log_k 15.7
-	delta_h -0 kJ
+          Ni3(AsO4)2:8H2O + 6 H+ = 3 Ni+2 + 2 H3AsO4 + 8 H2O
+          log_k 15.7
+          delta_h -0 kJ
 Co3(AsO4)2
-	Co3(AsO4)2 + 6 H+ = 3 Co+2 + 2 H3AsO4
-	log_k 13.0341
-	delta_h -0 kJ
+          Co3(AsO4)2 + 6 H+ = 3 Co+2 + 2 H3AsO4
+          log_k 13.0341
+          delta_h -0 kJ
 FeAsO4:2H2O
-	FeAsO4:2H2O + 3 H+ = Fe+3 + H3AsO4 + 2 H2O
-	log_k 0.4
-	delta_h -0 kJ
+          FeAsO4:2H2O + 3 H+ = Fe+3 + H3AsO4 + 2 H2O
+          log_k 0.4
+          delta_h -0 kJ
 Mn3(AsO4)2:8H2O
-	Mn3(AsO4)2:8H2O + 6 H+ = 3 Mn+2 + 2 H3AsO4 + 8 H2O
-	log_k 12.5
-	delta_h -0 kJ
+          Mn3(AsO4)2:8H2O + 6 H+ = 3 Mn+2 + 2 H3AsO4 + 8 H2O
+          log_k 12.5
+          delta_h -0 kJ
 Ca3(AsO4)2:4H2O
-	Ca3(AsO4)2:4H2O + 6 H+ = 3 Ca+2 + 2 H3AsO4 + 4 H2O
-	log_k 22.3
-	delta_h -0 kJ
+          Ca3(AsO4)2:4H2O + 6 H+ = 3 Ca+2 + 2 H3AsO4 + 4 H2O
+          log_k 22.3
+          delta_h -0 kJ
 Ba3(AsO4)2
-	Ba3(AsO4)2 + 6 H+ = 3 Ba+2 + 2 H3AsO4
-	log_k -8.91
-	delta_h 11.0458 kJ
+          Ba3(AsO4)2 + 6 H+ = 3 Ba+2 + 2 H3AsO4
+          log_k -8.91
+          delta_h 11.0458 kJ
 #NH4VO3
-#	NH4VO3 + 2H+ = 2VO2+ + H2O
-#	log_k	3.8
-#	delta_h	30	kJ
+#         NH4VO3 + 2H+ = 2VO2+ + H2O
+#         log_k     3.8
+#         delta_h   30        kJ
 Pb3(VO4)2
-	Pb3(VO4)2 + 8 H+ = 3 Pb+2 + 2 VO2+ + 4 H2O
-	log_k 6.14
-	delta_h -72.6342 kJ
+          Pb3(VO4)2 + 8 H+ = 3 Pb+2 + 2 VO2+ + 4 H2O
+          log_k 6.14
+          delta_h -72.6342 kJ
 Pb2V2O7
-	Pb2V2O7 + 6 H+ = 2 Pb+2 + 2 VO2+ + 3 H2O
-	log_k -1.9
-	delta_h -26.945 kJ
+          Pb2V2O7 + 6 H+ = 2 Pb+2 + 2 VO2+ + 3 H2O
+          log_k -1.9
+          delta_h -26.945 kJ
 AgVO3
-	AgVO3 + 2 H+ = Ag+ + VO2+ + H2O
-	log_k 0.77
-	delta_h -0 kJ
+          AgVO3 + 2 H+ = Ag+ + VO2+ + H2O
+          log_k 0.77
+          delta_h -0 kJ
 Ag2HVO4
-	Ag2HVO4 + 3 H+ = 2 Ag+ + VO2+ + 2 H2O
-	log_k 1.48
-	delta_h -0 kJ
+          Ag2HVO4 + 3 H+ = 2 Ag+ + VO2+ + 2 H2O
+          log_k 1.48
+          delta_h -0 kJ
 Ag3H2VO5
-	Ag3H2VO5 + 4 H+ = 3 Ag+ + VO2+ + 3 H2O
-	log_k 5.18
-	delta_h -0 kJ
+          Ag3H2VO5 + 4 H+ = 3 Ag+ + VO2+ + 3 H2O
+          log_k 5.18
+          delta_h -0 kJ
 Fe(VO3)2
-	Fe(VO3)2 + 4 H+ = Fe+2 + 2 VO2+ + 2 H2O
-	log_k -3.72
-	delta_h -61.6722 kJ
+          Fe(VO3)2 + 4 H+ = Fe+2 + 2 VO2+ + 2 H2O
+          log_k -3.72
+          delta_h -61.6722 kJ
 Mn(VO3)2
-	Mn(VO3)2 + 4 H+ = Mn+2 + 2 VO2+ + 2 H2O
-	log_k 4.9
-	delta_h -92.4664 kJ
+          Mn(VO3)2 + 4 H+ = Mn+2 + 2 VO2+ + 2 H2O
+          log_k 4.9
+          delta_h -92.4664 kJ
 Mg(VO3)2
-	Mg(VO3)2 + 4 H+ = Mg+2 + 2 VO2+ + 2 H2O
-	log_k 11.28
-	delta_h -136.649 kJ
+          Mg(VO3)2 + 4 H+ = Mg+2 + 2 VO2+ + 2 H2O
+          log_k 11.28
+          delta_h -136.649 kJ
 Mg2V2O7
-	Mg2V2O7 + 6 H+ = 2 Mg+2 + 2 VO2+ + 3 H2O
-	log_k 26.36
-	delta_h -255.224 kJ
+          Mg2V2O7 + 6 H+ = 2 Mg+2 + 2 VO2+ + 3 H2O
+          log_k 26.36
+          delta_h -255.224 kJ
 Carnotite
-	KUO2VO4 + 4 H+ = K+ + UO2+2 + VO2+ + 2 H2O
-	log_k 0.23
-	delta_h -36.4008 kJ
+          KUO2VO4 + 4 H+ = K+ + UO2+2 + VO2+ + 2 H2O
+          log_k 0.23
+          delta_h -36.4008 kJ
 Tyuyamunite
-	Ca(UO2)2(VO4)2 + 8 H+ = Ca+2 + 2 UO2+2 + 2 VO2+ + 4 H2O
-	log_k 4.08
-	delta_h -153.134 kJ
+          Ca(UO2)2(VO4)2 + 8 H+ = Ca+2 + 2 UO2+2 + 2 VO2+ + 4 H2O
+          log_k 4.08
+          delta_h -153.134 kJ
 Ca(VO3)2
-	Ca(VO3)2 + 4 H+ = Ca+2 + 2 VO2+ + 2 H2O
-	log_k 5.66
-	delta_h -84.7678 kJ
+          Ca(VO3)2 + 4 H+ = Ca+2 + 2 VO2+ + 2 H2O
+          log_k 5.66
+          delta_h -84.7678 kJ
 Ca3(VO4)2
-	Ca3(VO4)2 + 8 H+ = 3 Ca+2 + 2 VO2+ + 4 H2O
-	log_k 38.96
-	delta_h -293.466 kJ
+          Ca3(VO4)2 + 8 H+ = 3 Ca+2 + 2 VO2+ + 4 H2O
+          log_k 38.96
+          delta_h -293.466 kJ
 Ca2V2O7
-	Ca2V2O7 + 6 H+ = 2 Ca+2 + 2 VO2+ + 3 H2O
-	log_k 17.5
-	delta_h -159.494 kJ
+          Ca2V2O7 + 6 H+ = 2 Ca+2 + 2 VO2+ + 3 H2O
+          log_k 17.5
+          delta_h -159.494 kJ
 Ca3(VO4)2:4H2O
-	Ca3(VO4)2:4H2O + 8 H+ = 3 Ca+2 + 2 VO2+ + 8 H2O
-	log_k 39.86
-	delta_h -0 kJ
+          Ca3(VO4)2:4H2O + 8 H+ = 3 Ca+2 + 2 VO2+ + 8 H2O
+          log_k 39.86
+          delta_h -0 kJ
 Ca2V2O7:2H2O
-	Ca2V2O7:2H2O + 6 H+ = 2 Ca+2 + 2 VO2+ + 5 H2O
-	log_k 21.552
-	delta_h -0 kJ
+          Ca2V2O7:2H2O + 6 H+ = 2 Ca+2 + 2 VO2+ + 5 H2O
+          log_k 21.552
+          delta_h -0 kJ
 Ba3(VO4)2:4H2O
-	Ba3(VO4)2:4H2O + 8 H+ = 3 Ba+2 + 2 VO2+ + 8 H2O
-	log_k 32.94
-	delta_h -0 kJ
+          Ba3(VO4)2:4H2O + 8 H+ = 3 Ba+2 + 2 VO2+ + 8 H2O
+          log_k 32.94
+          delta_h -0 kJ
 Ba2V2O7:2H2O
-	Ba2V2O7:2H2O + 6 H+ = 2 Ba+2 + 2 VO2+ + 5 H2O
-	log_k 15.872
-	delta_h -0 kJ
+          Ba2V2O7:2H2O + 6 H+ = 2 Ba+2 + 2 VO2+ + 5 H2O
+          log_k 15.872
+          delta_h -0 kJ
 NaVO3
-	NaVO3 + 2 H+ = Na+ + VO2+ + H2O
-	log_k 3.8582
-	delta_h -30.1799 kJ
+          NaVO3 + 2 H+ = Na+ + VO2+ + H2O
+          log_k 3.8582
+          delta_h -30.1799 kJ
 Na3VO4
-	Na3VO4 + 4 H+ = 3 Na+ + VO2+ + 2 H2O
-	log_k 36.6812
-	delta_h -184.61 kJ
+          Na3VO4 + 4 H+ = 3 Na+ + VO2+ + 2 H2O
+          log_k 36.6812
+          delta_h -184.61 kJ
 Na4V2O7
-	Na4V2O7 + 6 H+ = 4 Na+ + 2 VO2+ + 3 H2O
-	log_k 37.4
-	delta_h -201.083 kJ
+          Na4V2O7 + 6 H+ = 4 Na+ + 2 VO2+ + 3 H2O
+          log_k 37.4
+          delta_h -201.083 kJ
 Halloysite
-	Al2Si2O5(OH)4 + 6 H+ = 2 Al+3 + 2 H4SiO4 + H2O
-	log_k 9.5749
-	delta_h -181.43 kJ
+          Al2Si2O5(OH)4 + 6 H+ = 2 Al+3 + 2 H4SiO4 + H2O
+          log_k 9.5749
+          delta_h -181.43 kJ
 Kaolinite
-	Al2Si2O5(OH)4 + 6 H+ = 2 Al+3 + 2 H4SiO4 + H2O
-	log_k 7.435
-	delta_h -148 kJ
+          Al2Si2O5(OH)4 + 6 H+ = 2 Al+3 + 2 H4SiO4 + H2O
+          log_k 7.435
+          delta_h -148 kJ
 Greenalite
-	Fe3Si2O5(OH)4 + 6 H+ = 3 Fe+2 + 2 H4SiO4 + H2O
-	log_k 20.81
-	delta_h -0 kJ
+          Fe3Si2O5(OH)4 + 6 H+ = 3 Fe+2 + 2 H4SiO4 + H2O
+          log_k 20.81
+          delta_h -0 kJ
 Chrysotile
-	Mg3Si2O5(OH)4 + 6 H+ = 3 Mg+2 + 2 H4SiO4 + H2O
-	log_k 32.2
-	delta_h -196 kJ
+          Mg3Si2O5(OH)4 + 6 H+ = 3 Mg+2 + 2 H4SiO4 + H2O
+          log_k 32.2
+          delta_h -196 kJ
 Sepiolite
-	Mg2Si3O7.5OH:3H2O + 4 H+ + 0.5 H2O = 2 Mg+2 + 3 H4SiO4
-	log_k 15.76
-	delta_h -114.089 kJ
+          Mg2Si3O7.5OH:3H2O + 4 H+ + 0.5 H2O = 2 Mg+2 + 3 H4SiO4
+          log_k 15.76
+          delta_h -114.089 kJ
 Sepiolite(A)
-	Mg2Si3O7.5OH:3H2O + 0.5 H2O + 4 H+ = 2 Mg+2 + 3 H4SiO4
-	log_k 18.78
-	delta_h -0 kJ
+          Mg2Si3O7.5OH:3H2O + 0.5 H2O + 4 H+ = 2 Mg+2 + 3 H4SiO4
+          log_k 18.78
+          delta_h -0 kJ
 PHASES
 O2(g)
-	O2 + 4 H+ + 4 e- = 2 H2O
-	log_k 83.0894
-	delta_h -571.66 kJ
+          O2 + 4 H+ + 4 e- = 2 H2O
+          log_k 83.0894
+          delta_h -571.66 kJ
 CH4(g)
-	CH4 + 3 H2O = CO3-2 + 8 e- + 10 H+
-	log_k -41.0452
-	delta_h 257.133 kJ
+          CH4 + 3 H2O = CO3-2 + 8 e- + 10 H+
+          log_k -41.0452
+          delta_h 257.133 kJ
 CO2(g)
-	CO2 + H2O = 2 H+ + CO3-2
-	log_k -18.147
-	delta_h 4.06 kJ
+          CO2 + H2O = 2 H+ + CO3-2
+          log_k -18.147
+          delta_h 4.06 kJ
 H2S(g)
-	H2S = H+ + HS-
-	log_k -8.01
-	delta_h -0 kJ
+          H2S = H+ + HS-
+          log_k -8.01
+          delta_h -0 kJ
 H2Se(g)
-	H2Se = HSe- + H+
-	log_k -4.96
-	delta_h -15.3 kJ
+          H2Se = HSe- + H+
+          log_k -4.96
+          delta_h -15.3 kJ
 Hg(g)
-	Hg = 0.5 Hg2+2 + e-
-	log_k -7.8733
-	delta_h 22.055 kJ
+          Hg = 0.5 Hg2+2 + e-
+          log_k -7.8733
+          delta_h 22.055 kJ
 Hg2(g)
-	Hg2 = Hg2+2 + 2 e-
-	log_k -14.9554
-	delta_h 58.07 kJ
+          Hg2 = Hg2+2 + 2 e-
+          log_k -14.9554
+          delta_h 58.07 kJ
 Hg(CH3)2(g)
-	Hg(CH3)2 + 8 H2O = Hg(OH)2 + 2 CO3-2 + 16 e- + 20 H+
-	log_k -73.7066
-	delta_h 481.99 kJ
+          Hg(CH3)2 + 8 H2O = Hg(OH)2 + 2 CO3-2 + 16 e- + 20 H+
+          log_k -73.7066
+          delta_h 481.99 kJ
 HgF(g)
-	HgF = 0.5 Hg2+2 + F-
-	log_k 32.6756
-	delta_h -254.844 kJ
+          HgF = 0.5 Hg2+2 + F-
+          log_k 32.6756
+          delta_h -254.844 kJ
 HgF2(g)
-	HgF2 + 2 H2O = Hg(OH)2 + 2 F- + 2 H+
-	log_k 12.5652
-	delta_h -165.186 kJ
+          HgF2 + 2 H2O = Hg(OH)2 + 2 F- + 2 H+
+          log_k 12.5652
+          delta_h -165.186 kJ
 HgCl(g)
-	HgCl = 0.5 Hg2+2 + Cl-
-	log_k 19.4966
-	delta_h -162.095 kJ
+          HgCl = 0.5 Hg2+2 + Cl-
+          log_k 19.4966
+          delta_h -162.095 kJ
 HgBr(g)
-	HgBr = 0.5 Hg2+2 + Br-
-	log_k 16.7566
-	delta_h -142.157 kJ
+          HgBr = 0.5 Hg2+2 + Br-
+          log_k 16.7566
+          delta_h -142.157 kJ
 HgBr2(g)
-	HgBr2 + 2 H2O = Hg(OH)2 + 2 Br- + 2 H+
-	log_k -18.3881
-	delta_h 54.494 kJ
+          HgBr2 + 2 H2O = Hg(OH)2 + 2 Br- + 2 H+
+          log_k -18.3881
+          delta_h 54.494 kJ
 HgI(g)
-	HgI = 0.5 Hg2+2 + I-
-	log_k 11.3322
-	delta_h -106.815 kJ
+          HgI = 0.5 Hg2+2 + I-
+          log_k 11.3322
+          delta_h -106.815 kJ
 HgI2(g)
-	HgI2 + 2 H2O = Hg(OH)2 + 2 I- + 2 H+
-	log_k -27.2259
-	delta_h 114.429 kJ
+          HgI2 + 2 H2O = Hg(OH)2 + 2 I- + 2 H+
+          log_k -27.2259
+          delta_h 114.429 kJ
 SURFACE_MASTER_SPECIES
         Hfo_s Hfo_sOH
         Hfo_w Hfo_wOH
@@ -12676,537 +12676,537 @@ Hfo_wOH = Hfo_wOH
 Hfo_sOH = Hfo_sOH
         log_k 0
 Hfo_sOH + H+ = Hfo_sOH2+
-	log_k 7.29
-	delta_h 0 kJ
-		#                  Id:	8113302
-		#        log K source:	
-		#      Delta H source:	
-		#T and ionic strength:	
+          log_k 7.29
+          delta_h 0 kJ
+                    #                  Id:        8113302
+                    #        log K source:        
+                    #      Delta H source:        
+                    #T and ionic strength:        
 Hfo_sOH = Hfo_sO- + H+
-	log_k -8.93
-	delta_h 0 kJ
-		#                  Id:	8113301
-		#        log K source:	
-		#      Delta H source:	
-		#T and ionic strength:	
+          log_k -8.93
+          delta_h 0 kJ
+                    #                  Id:        8113301
+                    #        log K source:        
+                    #      Delta H source:        
+                    #T and ionic strength:        
 Hfo_wOH + H+ = Hfo_wOH2+
-	log_k 7.29
-	delta_h 0 kJ
-		#                  Id:	8123302
-		#        log K source:	
-		#      Delta H source:	
-		#T and ionic strength:	
+          log_k 7.29
+          delta_h 0 kJ
+                    #                  Id:        8123302
+                    #        log K source:        
+                    #      Delta H source:        
+                    #T and ionic strength:        
 Hfo_wOH = Hfo_wO- + H+
-	log_k -8.93
-	delta_h 0 kJ
-		#                  Id:	8123301
-		#        log K source:	
-		#      Delta H source:	
-		#T and ionic strength:	
+          log_k -8.93
+          delta_h 0 kJ
+                    #                  Id:        8123301
+                    #        log K source:        
+                    #      Delta H source:        
+                    #T and ionic strength:        
 Hfo_sOH + Ba+2 = Hfo_sOHBa+2
-	log_k 5.46
-	delta_h 0 kJ
-		#                  Id:	8111000
-		#        log K source:	
-		#      Delta H source:	
-		#T and ionic strength:	
+          log_k 5.46
+          delta_h 0 kJ
+                    #                  Id:        8111000
+                    #        log K source:        
+                    #      Delta H source:        
+                    #T and ionic strength:        
 Hfo_wOH + Ba+2 = Hfo_wOBa+ + H+
-	log_k -7.2
-	delta_h 0 kJ
-		#                  Id:	8121000
-		#        log K source:	
-		#      Delta H source:	
-		#T and ionic strength:	
+          log_k -7.2
+          delta_h 0 kJ
+                    #                  Id:        8121000
+                    #        log K source:        
+                    #      Delta H source:        
+                    #T and ionic strength:        
 Hfo_sOH + Ca+2 = Hfo_sOHCa+2
-	log_k 4.97
-	delta_h 0 kJ
-		#                  Id:	8111500
-		#        log K source:	
-		#      Delta H source:	
-		#T and ionic strength:	
+          log_k 4.97
+          delta_h 0 kJ
+                    #                  Id:        8111500
+                    #        log K source:        
+                    #      Delta H source:        
+                    #T and ionic strength:        
 Hfo_wOH + Ca+2 = Hfo_wOCa+ + H+
-	log_k -5.85
-	delta_h 0 kJ
-		#                  Id:	8121500
-		#        log K source:	
-		#      Delta H source:	
-		#T and ionic strength:	
+          log_k -5.85
+          delta_h 0 kJ
+                    #                  Id:        8121500
+                    #        log K source:        
+                    #      Delta H source:        
+                    #T and ionic strength:        
 Hfo_wOH + Mg+2 = Hfo_wOMg+ + H+
-	log_k -4.6
-	delta_h 0 kJ
-		#                  Id:	8124600
-		#        log K source:	
-		#      Delta H source:	
-		#T and ionic strength:	
+          log_k -4.6
+          delta_h 0 kJ
+                    #                  Id:        8124600
+                    #        log K source:        
+                    #      Delta H source:        
+                    #T and ionic strength:        
 Hfo_sOH + Ag+ = Hfo_sOAg + H+
-	log_k -1.72
-	delta_h 0 kJ
-		#                  Id:	8110200
-		#        log K source:	
-		#      Delta H source:	
-		#T and ionic strength:	
+          log_k -1.72
+          delta_h 0 kJ
+                    #                  Id:        8110200
+                    #        log K source:        
+                    #      Delta H source:        
+                    #T and ionic strength:        
 Hfo_wOH + Ag+ = Hfo_wOAg + H+
-	log_k -5.3
-	delta_h 0 kJ
-		#                  Id:	8120200
-		#        log K source:	
-		#      Delta H source:	
-		#T and ionic strength:	
+          log_k -5.3
+          delta_h 0 kJ
+                    #                  Id:        8120200
+                    #        log K source:        
+                    #      Delta H source:        
+                    #T and ionic strength:        
 Hfo_sOH + Ni+2 = Hfo_sONi+ + H+
-	log_k 0.37
-	delta_h 0 kJ
-		#                  Id:	8115400
-		#        log K source:	
-		#      Delta H source:	
-		#T and ionic strength:	
+          log_k 0.37
+          delta_h 0 kJ
+                    #                  Id:        8115400
+                    #        log K source:        
+                    #      Delta H source:        
+                    #T and ionic strength:        
 Hfo_wOH + Ni+2 = Hfo_wONi+ + H+
-	log_k -2.5
-	delta_h 0 kJ
-		#                  Id:	8125400
-		#        log K source:	
-		#      Delta H source:	
-		#T and ionic strength:	
+          log_k -2.5
+          delta_h 0 kJ
+                    #                  Id:        8125400
+                    #        log K source:        
+                    #      Delta H source:        
+                    #T and ionic strength:        
 Hfo_sOH + Cd+2 = Hfo_sOCd+ + H+
-	log_k 0.47
-	delta_h 0 kJ
-		#                  Id:	8111600
-		#        log K source:	
-		#      Delta H source:	
-		#T and ionic strength:	
+          log_k 0.47
+          delta_h 0 kJ
+                    #                  Id:        8111600
+                    #        log K source:        
+                    #      Delta H source:        
+                    #T and ionic strength:        
 Hfo_wOH + Cd+2 = Hfo_wOCd+ + H+
-	log_k -2.9
-	delta_h 0 kJ
-		#                  Id:	8121600
-		#        log K source:	
-		#      Delta H source:	
-		#T and ionic strength:	
+          log_k -2.9
+          delta_h 0 kJ
+                    #                  Id:        8121600
+                    #        log K source:        
+                    #      Delta H source:        
+                    #T and ionic strength:        
 Hfo_sOH + Co+2 = Hfo_sOCo+ + H+
-	log_k -0.46
-	delta_h 0 kJ
-		#                  Id:	8112000
-		#        log K source:	
-		#      Delta H source:	
-		#T and ionic strength:	
+          log_k -0.46
+          delta_h 0 kJ
+                    #                  Id:        8112000
+                    #        log K source:        
+                    #      Delta H source:        
+                    #T and ionic strength:        
 Hfo_wOH + Co+2 = Hfo_wOCo+ + H+
-	log_k -3.01
-	delta_h 0 kJ
-		#                  Id:	8122000
-		#        log K source:	
-		#      Delta H source:	
-		#T and ionic strength:	
+          log_k -3.01
+          delta_h 0 kJ
+                    #                  Id:        8122000
+                    #        log K source:        
+                    #      Delta H source:        
+                    #T and ionic strength:        
 Hfo_sOH + Zn+2 = Hfo_sOZn+ + H+
-	log_k 0.99
-	delta_h 0 kJ
-		#                  Id:	8119500
-		#        log K source:	
-		#      Delta H source:	
-		#T and ionic strength:	
+          log_k 0.99
+          delta_h 0 kJ
+                    #                  Id:        8119500
+                    #        log K source:        
+                    #      Delta H source:        
+                    #T and ionic strength:        
 Hfo_wOH + Zn+2 = Hfo_wOZn+ + H+
-	log_k -1.99
-	delta_h 0 kJ
-		#                  Id:	8129500
-		#        log K source:	
-		#      Delta H source:	
-		#T and ionic strength:	
+          log_k -1.99
+          delta_h 0 kJ
+                    #                  Id:        8129500
+                    #        log K source:        
+                    #      Delta H source:        
+                    #T and ionic strength:        
 Hfo_sOH + Cu+2 = Hfo_sOCu+ + H+
-	log_k 2.89
-	delta_h 0 kJ
-		#                  Id:	8112310
-		#        log K source:	
-		#      Delta H source:	
-		#T and ionic strength:	
+          log_k 2.89
+          delta_h 0 kJ
+                    #                  Id:        8112310
+                    #        log K source:        
+                    #      Delta H source:        
+                    #T and ionic strength:        
 Hfo_wOH + Cu+2 = Hfo_wOCu+ + H+
-	log_k 0.6
-	delta_h 0 kJ
-		#                  Id:	8123100
-		#        log K source:	
-		#      Delta H source:	
-		#T and ionic strength:	
+          log_k 0.6
+          delta_h 0 kJ
+                    #                  Id:        8123100
+                    #        log K source:        
+                    #      Delta H source:        
+                    #T and ionic strength:        
 Hfo_sOH + Pb+2 = Hfo_sOPb+ + H+
-	log_k 4.65
-	delta_h 0 kJ
-		#                  Id:	8116000
-		#        log K source:	
-		#      Delta H source:	
-		#T and ionic strength:	
+          log_k 4.65
+          delta_h 0 kJ
+                    #                  Id:        8116000
+                    #        log K source:        
+                    #      Delta H source:        
+                    #T and ionic strength:        
 Hfo_wOH + Pb+2 = Hfo_wOPb+ + H+
-	log_k 0.3
-	delta_h 0 kJ
-		#                  Id:	8126000
-		#        log K source:	
-		#      Delta H source:	
-		#T and ionic strength:	
+          log_k 0.3
+          delta_h 0 kJ
+                    #                  Id:        8126000
+                    #        log K source:        
+                    #      Delta H source:        
+                    #T and ionic strength:        
 Hfo_sOH + Be+2 = Hfo_sOBe+ + H+
-	log_k 5.7
-	delta_h 0 kJ
-		#                  Id:	8111100
-		#        log K source:	
-		#      Delta H source:	
-		#T and ionic strength:	
+          log_k 5.7
+          delta_h 0 kJ
+                    #                  Id:        8111100
+                    #        log K source:        
+                    #      Delta H source:        
+                    #T and ionic strength:        
 Hfo_wOH + Be+2 = Hfo_wOBe+ + H+
-	log_k 3.3
-	delta_h 0 kJ
-		#                  Id:	8121100
-		#        log K source:	
-		#      Delta H source:	
-		#T and ionic strength:	
+          log_k 3.3
+          delta_h 0 kJ
+                    #                  Id:        8121100
+                    #        log K source:        
+                    #      Delta H source:        
+                    #T and ionic strength:        
 Hfo_sOH + Hg(OH)2 + H+ = Hfo_sOHg+ + 2 H2O
-	log_k 13.95
-	delta_h 0 kJ
-		#                  Id:	8113610
-		#        log K source:	
-		#      Delta H source:	
-		#T and ionic strength:	
+          log_k 13.95
+          delta_h 0 kJ
+                    #                  Id:        8113610
+                    #        log K source:        
+                    #      Delta H source:        
+                    #T and ionic strength:        
 Hfo_wOH + Hg(OH)2 + H+ = Hfo_wOHg+ + 2 H2O
-	log_k 12.64
-	delta_h 0 kJ
-		#                  Id:	8123610
-		#        log K source:	
-		#      Delta H source:	
-		#T and ionic strength:	
+          log_k 12.64
+          delta_h 0 kJ
+                    #                  Id:        8123610
+                    #        log K source:        
+                    #      Delta H source:        
+                    #T and ionic strength:        
 Hfo_sOH + Sn(OH)2 + H+ = Hfo_sOSn+ + 2 H2O
-	log_k 15.1
-	delta_h 0 kJ
-		#                  Id:	8117900
-		#        log K source:	
-		#      Delta H source:	
-		#T and ionic strength:	
+          log_k 15.1
+          delta_h 0 kJ
+                    #                  Id:        8117900
+                    #        log K source:        
+                    #      Delta H source:        
+                    #T and ionic strength:        
 Hfo_wOH + Sn(OH)2 + H+ = Hfo_wOSn+ + 2 H2O
-	log_k 13
-	delta_h 0 kJ
-		#                  Id:	8127900
-		#        log K source:	
-		#      Delta H source:	
-		#T and ionic strength:	
+          log_k 13
+          delta_h 0 kJ
+                    #                  Id:        8127900
+                    #        log K source:        
+                    #      Delta H source:        
+                    #T and ionic strength:        
 Hfo_sOH + Cr(OH)2+ = Hfo_sOCrOH+ + H2O
-	log_k 11.63
-	delta_h 0 kJ
-		#                  Id:	8112110
-		#        log K source:	
-		#      Delta H source:	
-		#T and ionic strength:	
+          log_k 11.63
+          delta_h 0 kJ
+                    #                  Id:        8112110
+                    #        log K source:        
+                    #      Delta H source:        
+                    #T and ionic strength:        
 Hfo_sOH + H3AsO3 = Hfo_sH2AsO3 + H2O
-	log_k 5.41
-	delta_h 0 kJ
-		#                  Id:	8110600
-		#        log K source:	
-		#      Delta H source:	
-		#T and ionic strength:	
+          log_k 5.41
+          delta_h 0 kJ
+                    #                  Id:        8110600
+                    #        log K source:        
+                    #      Delta H source:        
+                    #T and ionic strength:        
 Hfo_wOH + H3AsO3 = Hfo_wH2AsO3 + H2O
-	log_k 5.41
-	delta_h 0 kJ
-		#                  Id:	8120600
-		#        log K source:	
-		#      Delta H source:	
-		#T and ionic strength:	
+          log_k 5.41
+          delta_h 0 kJ
+                    #                  Id:        8120600
+                    #        log K source:        
+                    #      Delta H source:        
+                    #T and ionic strength:        
 Hfo_sOH + H3BO3 = Hfo_sH2BO3 + H2O
-	log_k 0.62
-	delta_h 0 kJ
-		#                  Id:	8110900
-		#        log K source:	
-		#      Delta H source:	
-		#T and ionic strength:	
+          log_k 0.62
+          delta_h 0 kJ
+                    #                  Id:        8110900
+                    #        log K source:        
+                    #      Delta H source:        
+                    #T and ionic strength:        
 Hfo_wOH + H3BO3 = Hfo_wH2BO3 + H2O
-	log_k 0.62
-	delta_h 0 kJ
-		#                  Id:	8120900
-		#        log K source:	
-		#      Delta H source:	
-		#T and ionic strength:	
+          log_k 0.62
+          delta_h 0 kJ
+                    #                  Id:        8120900
+                    #        log K source:        
+                    #      Delta H source:        
+                    #T and ionic strength:        
 Hfo_sOH + PO4-3 + 3 H+ = Hfo_sH2PO4 + H2O
-	log_k 31.29
-	delta_h 0 kJ
-		#                  Id:	8115800
-		#        log K source:	
-		#      Delta H source:	
-		#T and ionic strength:	
+          log_k 31.29
+          delta_h 0 kJ
+                    #                  Id:        8115800
+                    #        log K source:        
+                    #      Delta H source:        
+                    #T and ionic strength:        
 Hfo_wOH + PO4-3 + 3 H+ = Hfo_wH2PO4 + H2O
-	log_k 31.29
-	delta_h 0 kJ
-		#                  Id:	8125800
-		#        log K source:	
-		#      Delta H source:	
-		#T and ionic strength:	
+          log_k 31.29
+          delta_h 0 kJ
+                    #                  Id:        8125800
+                    #        log K source:        
+                    #      Delta H source:        
+                    #T and ionic strength:        
 Hfo_sOH + PO4-3 + 2 H+ = Hfo_sHPO4- + H2O
-	log_k 25.39
-	delta_h 0 kJ
-		#                  Id:	8115801
-		#        log K source:	
-		#      Delta H source:	
-		#T and ionic strength:	
+          log_k 25.39
+          delta_h 0 kJ
+                    #                  Id:        8115801
+                    #        log K source:        
+                    #      Delta H source:        
+                    #T and ionic strength:        
 Hfo_wOH + PO4-3 + 2 H+ = Hfo_wHPO4- + H2O
-	log_k 25.39
-	delta_h 0 kJ
-		#                  Id:	8125801
-		#        log K source:	
-		#      Delta H source:	
-		#T and ionic strength:	
+          log_k 25.39
+          delta_h 0 kJ
+                    #                  Id:        8125801
+                    #        log K source:        
+                    #      Delta H source:        
+                    #T and ionic strength:        
 Hfo_sOH + PO4-3 + H+ = Hfo_sPO4-2 + H2O
-	log_k 17.72
-	delta_h 0 kJ
-		#                  Id:	8115802
-		#        log K source:	
-		#      Delta H source:	
-		#T and ionic strength:	
+          log_k 17.72
+          delta_h 0 kJ
+                    #                  Id:        8115802
+                    #        log K source:        
+                    #      Delta H source:        
+                    #T and ionic strength:        
 Hfo_wOH + PO4-3 + H+ = Hfo_wPO4-2 + H2O
-	log_k 17.72
-	delta_h 0 kJ
-		#                  Id:	8125802
-		#        log K source:	
-		#      Delta H source:	
-		#T and ionic strength:	
+          log_k 17.72
+          delta_h 0 kJ
+                    #                  Id:        8125802
+                    #        log K source:        
+                    #      Delta H source:        
+                    #T and ionic strength:        
 Hfo_sOH + H3AsO4 = Hfo_sH2AsO4 + H2O
-	log_k 8.61
-	delta_h 0 kJ
-		#                  Id:	8110610
-		#        log K source:	
-		#      Delta H source:	
-		#T and ionic strength:	
+          log_k 8.61
+          delta_h 0 kJ
+                    #                  Id:        8110610
+                    #        log K source:        
+                    #      Delta H source:        
+                    #T and ionic strength:        
 Hfo_wOH + H3AsO4 = Hfo_wH2AsO4 + H2O
-	log_k 8.61
-	delta_h 0 kJ
-		#                  Id:	8120610
-		#        log K source:	
-		#      Delta H source:	
-		#T and ionic strength:	
+          log_k 8.61
+          delta_h 0 kJ
+                    #                  Id:        8120610
+                    #        log K source:        
+                    #      Delta H source:        
+                    #T and ionic strength:        
 Hfo_sOH + H3AsO4 = Hfo_sHAsO4- + H2O + H+
-	log_k 2.81
-	delta_h 0 kJ
-		#                  Id:	8110611
-		#        log K source:	
-		#      Delta H source:	
-		#T and ionic strength:	
+          log_k 2.81
+          delta_h 0 kJ
+                    #                  Id:        8110611
+                    #        log K source:        
+                    #      Delta H source:        
+                    #T and ionic strength:        
 Hfo_wOH + H3AsO4 = Hfo_wHAsO4- + H2O + H+
-	log_k 2.81
-	delta_h 0 kJ
-		#                  Id:	8120611
-		#        log K source:	
-		#      Delta H source:	
-		#T and ionic strength:	
+          log_k 2.81
+          delta_h 0 kJ
+                    #                  Id:        8120611
+                    #        log K source:        
+                    #      Delta H source:        
+                    #T and ionic strength:        
 Hfo_sOH + H3AsO4 = Hfo_sOHAsO4-3 + 3 H+
-	log_k -10.12
-	delta_h 0 kJ
-		#                  Id:	8110613
-		#        log K source:	
-		#      Delta H source:	
-		#T and ionic strength:	
+          log_k -10.12
+          delta_h 0 kJ
+                    #                  Id:        8110613
+                    #        log K source:        
+                    #      Delta H source:        
+                    #T and ionic strength:        
 Hfo_wOH + H3AsO4 = Hfo_wOHAsO4-3 + 3 H+
-	log_k -10.12
-	delta_h 0 kJ
-		#                  Id:	8120613
-		#        log K source:	
-		#      Delta H source:	
-		#T and ionic strength:	
+          log_k -10.12
+          delta_h 0 kJ
+                    #                  Id:        8120613
+                    #        log K source:        
+                    #      Delta H source:        
+                    #T and ionic strength:        
 Hfo_sOH + VO2+ + 2 H2O = Hfo_sOHVO4-3 + 4 H+
-	log_k -16.63
-	delta_h 0 kJ
-		#                  Id:	8119031
-		#        log K source:	
-		#      Delta H source:	
-		#T and ionic strength:	
+          log_k -16.63
+          delta_h 0 kJ
+                    #                  Id:        8119031
+                    #        log K source:        
+                    #      Delta H source:        
+                    #T and ionic strength:        
 Hfo_wOH + VO2+ + 2 H2O = Hfo_wOHVO4-3 + 4 H+
-	log_k -16.63
-	delta_h 0 kJ
-		#                  Id:	8129031
-		#        log K source:	
-		#      Delta H source:	
-		#T and ionic strength:	
+          log_k -16.63
+          delta_h 0 kJ
+                    #                  Id:        8129031
+                    #        log K source:        
+                    #      Delta H source:        
+                    #T and ionic strength:        
 Hfo_sOH + SO4-2 + H+ = Hfo_sSO4- + H2O
-	log_k 7.78
-	delta_h 0 kJ
-		#                  Id:	8117320
-		#        log K source:	
-		#      Delta H source:	
-		#T and ionic strength:	
+          log_k 7.78
+          delta_h 0 kJ
+                    #                  Id:        8117320
+                    #        log K source:        
+                    #      Delta H source:        
+                    #T and ionic strength:        
 Hfo_wOH + SO4-2 + H+ = Hfo_wSO4- + H2O
-	log_k 7.78
-	delta_h 0 kJ
-		#                  Id:	8127320
-		#        log K source:	
-		#      Delta H source:	
-		#T and ionic strength:	
+          log_k 7.78
+          delta_h 0 kJ
+                    #                  Id:        8127320
+                    #        log K source:        
+                    #      Delta H source:        
+                    #T and ionic strength:        
 Hfo_sOH + SO4-2 = Hfo_sOHSO4-2
-	log_k 0.79
-	delta_h 0 kJ
-		#                  Id:	8117321
-		#        log K source:	
-		#      Delta H source:	
-		#T and ionic strength:	
+          log_k 0.79
+          delta_h 0 kJ
+                    #                  Id:        8117321
+                    #        log K source:        
+                    #      Delta H source:        
+                    #T and ionic strength:        
 Hfo_wOH + SO4-2 = Hfo_wOHSO4-2
-	log_k 0.79
-	delta_h 0 kJ
-		#                  Id:	8127321
-		#        log K source:	
-		#      Delta H source:	
-		#T and ionic strength:	
+          log_k 0.79
+          delta_h 0 kJ
+                    #                  Id:        8127321
+                    #        log K source:        
+                    #      Delta H source:        
+                    #T and ionic strength:        
 Hfo_sOH + HSeO3- = Hfo_sSeO3- + H2O
-	log_k 4.29
-	delta_h 0 kJ
-		#                  Id:	8117610
-		#        log K source:	
-		#      Delta H source:	
-		#T and ionic strength:	
+          log_k 4.29
+          delta_h 0 kJ
+                    #                  Id:        8117610
+                    #        log K source:        
+                    #      Delta H source:        
+                    #T and ionic strength:        
 Hfo_wOH + HSeO3- = Hfo_wSeO3- + H2O
-	log_k 4.29
-	delta_h 0 kJ
-		#                  Id:	8127610
-		#        log K source:	
-		#      Delta H source:	
-		#T and ionic strength:	
+          log_k 4.29
+          delta_h 0 kJ
+                    #                  Id:        8127610
+                    #        log K source:        
+                    #      Delta H source:        
+                    #T and ionic strength:        
 Hfo_sOH + HSeO3- = Hfo_sOHSeO3-2 + H+
-	log_k -3.23
-	delta_h 0 kJ
-		#                  Id:	8117611
-		#        log K source:	
-		#      Delta H source:	
-		#T and ionic strength:	
+          log_k -3.23
+          delta_h 0 kJ
+                    #                  Id:        8117611
+                    #        log K source:        
+                    #      Delta H source:        
+                    #T and ionic strength:        
 Hfo_wOH + HSeO3- = Hfo_wOHSeO3-2 + H+
-	log_k -3.23
-	delta_h 0 kJ
-		#                  Id:	8127611
-		#        log K source:	
-		#      Delta H source:	
-		#T and ionic strength:	
+          log_k -3.23
+          delta_h 0 kJ
+                    #                  Id:        8127611
+                    #        log K source:        
+                    #      Delta H source:        
+                    #T and ionic strength:        
 Hfo_sOH + SeO4-2 + H+ = Hfo_sSeO4- + H2O
-	log_k 7.73
-	delta_h 0 kJ
-		#                  Id:	8117620
-		#        log K source:	
-		#      Delta H source:	
-		#T and ionic strength:	
+          log_k 7.73
+          delta_h 0 kJ
+                    #                  Id:        8117620
+                    #        log K source:        
+                    #      Delta H source:        
+                    #T and ionic strength:        
 Hfo_wOH + SeO4-2 + H+ = Hfo_wSeO4- + H2O
-	log_k 7.73
-	delta_h 0 kJ
-		#                  Id:	8127620
-		#        log K source:	
-		#      Delta H source:	
-		#T and ionic strength:	
+          log_k 7.73
+          delta_h 0 kJ
+                    #                  Id:        8127620
+                    #        log K source:        
+                    #      Delta H source:        
+                    #T and ionic strength:        
 Hfo_sOH + SeO4-2 = Hfo_sOHSeO4-2
-	log_k 0.8
-	delta_h 0 kJ
-		#                  Id:	8117621
-		#        log K source:	
-		#      Delta H source:	
-		#T and ionic strength:	
+          log_k 0.8
+          delta_h 0 kJ
+                    #                  Id:        8117621
+                    #        log K source:        
+                    #      Delta H source:        
+                    #T and ionic strength:        
 Hfo_wOH + SeO4-2 = Hfo_wOHSeO4-2
-	log_k 0.8
-	delta_h 0 kJ
-		#                  Id:	8127621
-		#        log K source:	
-		#      Delta H source:	
-		#T and ionic strength:	
+          log_k 0.8
+          delta_h 0 kJ
+                    #                  Id:        8127621
+                    #        log K source:        
+                    #      Delta H source:        
+                    #T and ionic strength:        
 Hfo_sOH + CrO4-2 + H+ = Hfo_sCrO4- + H2O
-	log_k 10.85
-	delta_h 0 kJ
-		#                  Id:	8112120
-		#        log K source:	
-		#      Delta H source:	
-		#T and ionic strength:	
+          log_k 10.85
+          delta_h 0 kJ
+                    #                  Id:        8112120
+                    #        log K source:        
+                    #      Delta H source:        
+                    #T and ionic strength:        
 Hfo_wOH + CrO4-2 + H+ = Hfo_wCrO4- + H2O
-	log_k 10.85
-	delta_h 0 kJ
-		#                  Id:	8122120
-		#        log K source:	
-		#      Delta H source:	
-		#T and ionic strength:	
+          log_k 10.85
+          delta_h 0 kJ
+                    #                  Id:        8122120
+                    #        log K source:        
+                    #      Delta H source:        
+                    #T and ionic strength:        
 Hfo_sOH + CrO4-2 = Hfo_sOHCrO4-2
-	log_k 3.9
-	delta_h 0 kJ
-		#                  Id:	8112121
-		#        log K source:	
-		#      Delta H source:	
-		#T and ionic strength:	
+          log_k 3.9
+          delta_h 0 kJ
+                    #                  Id:        8112121
+                    #        log K source:        
+                    #      Delta H source:        
+                    #T and ionic strength:        
 Hfo_wOH + CrO4-2 = Hfo_wOHCrO4-2
-	log_k 3.9
-	delta_h 0 kJ
-		#                  Id:	8122121
-		#        log K source:	
-		#      Delta H source:	
-		#T and ionic strength:	
+          log_k 3.9
+          delta_h 0 kJ
+                    #                  Id:        8122121
+                    #        log K source:        
+                    #      Delta H source:        
+                    #T and ionic strength:        
 Hfo_sOH + MoO4-2 + H+ = Hfo_sMoO4- + H2O
-	log_k 9.5
-	delta_h 0 kJ
-		#                  Id:	8114800
-		#        log K source:	
-		#      Delta H source:	
-		#T and ionic strength:	
+          log_k 9.5
+          delta_h 0 kJ
+                    #                  Id:        8114800
+                    #        log K source:        
+                    #      Delta H source:        
+                    #T and ionic strength:        
 Hfo_wOH + MoO4-2 + H+ = Hfo_wMoO4- + H2O
-	log_k 9.5
-	delta_h 0 kJ
-		#                  Id:	8124800
-		#        log K source:	
-		#      Delta H source:	
-		#T and ionic strength:	
+          log_k 9.5
+          delta_h 0 kJ
+                    #                  Id:        8124800
+                    #        log K source:        
+                    #      Delta H source:        
+                    #T and ionic strength:        
 Hfo_sOH + MoO4-2 = Hfo_sOHMoO4-2
-	log_k 2.4
-	delta_h 0 kJ
-		#                  Id:	8114801
-		#        log K source:	
-		#      Delta H source:	
-		#T and ionic strength:	
+          log_k 2.4
+          delta_h 0 kJ
+                    #                  Id:        8114801
+                    #        log K source:        
+                    #      Delta H source:        
+                    #T and ionic strength:        
 Hfo_wOH + MoO4-2 = Hfo_wOHMoO4-2
-	log_k 2.4
-	delta_h 0 kJ
-		#                  Id:	8124801
-		#        log K source:	
-		#      Delta H source:	
-		#T and ionic strength:	
+          log_k 2.4
+          delta_h 0 kJ
+                    #                  Id:        8124801
+                    #        log K source:        
+                    #      Delta H source:        
+                    #T and ionic strength:        
 Hfo_sOH + Sb(OH)6- + H+ = Hfo_sSbO(OH)4 + 2 H2O
-	log_k 8.4
-	delta_h 0 kJ
-		#                  Id:	8117410
-		#        log K source:	
-		#      Delta H source:	
-		#T and ionic strength:	
+          log_k 8.4
+          delta_h 0 kJ
+                    #                  Id:        8117410
+                    #        log K source:        
+                    #      Delta H source:        
+                    #T and ionic strength:        
 Hfo_wOH + Sb(OH)6- + H+ = Hfo_wSbO(OH)4 + 2 H2O
-	log_k 8.4
-	delta_h 0 kJ
-		#                  Id:	8127410
-		#        log K source:	
-		#      Delta H source:	
-		#T and ionic strength:	
+          log_k 8.4
+          delta_h 0 kJ
+                    #                  Id:        8127410
+                    #        log K source:        
+                    #      Delta H source:        
+                    #T and ionic strength:        
 Hfo_sOH + Sb(OH)6- = Hfo_sOHSbO(OH)4- + H2O
-	log_k 1.3
-	delta_h 0 kJ
-		#                  Id:	8117411
-		#        log K source:	
-		#      Delta H source:	
-		#T and ionic strength:	
+          log_k 1.3
+          delta_h 0 kJ
+                    #                  Id:        8117411
+                    #        log K source:        
+                    #      Delta H source:        
+                    #T and ionic strength:        
 Hfo_wOH + Sb(OH)6- = Hfo_wOHSbO(OH)4- + H2O
-	log_k 1.3
-	delta_h 0 kJ
-		#                  Id:	8127411
-		#        log K source:	
-		#      Delta H source:	
-		#T and ionic strength:	
+          log_k 1.3
+          delta_h 0 kJ
+                    #                  Id:        8127411
+                    #        log K source:        
+                    #      Delta H source:        
+                    #T and ionic strength:        
 Hfo_sOH + Cyanide- + H+ = Hfo_sCyanide + H2O
-	log_k 13
-	delta_h 0 kJ
-		#                  Id:	8111430
-		#        log K source:	
-		#      Delta H source:	
-		#T and ionic strength:	
+          log_k 13
+          delta_h 0 kJ
+                    #                  Id:        8111430
+                    #        log K source:        
+                    #      Delta H source:        
+                    #T and ionic strength:        
 Hfo_wOH + Cyanide- + H+ = Hfo_wCyanide + H2O
-	log_k 13
-	delta_h 0 kJ
-		#                  Id:	8121430
-		#        log K source:	
-		#      Delta H source:	
-		#T and ionic strength:	
+          log_k 13
+          delta_h 0 kJ
+                    #                  Id:        8121430
+                    #        log K source:        
+                    #      Delta H source:        
+                    #T and ionic strength:        
 Hfo_sOH + Cyanide- = Hfo_sOHCyanide-
-	log_k 5.7
-	delta_h 0 kJ
-		#                  Id:	8111431
-		#        log K source:	
-		#      Delta H source:	
-		#T and ionic strength:	
+          log_k 5.7
+          delta_h 0 kJ
+                    #                  Id:        8111431
+                    #        log K source:        
+                    #      Delta H source:        
+                    #T and ionic strength:        
 Hfo_wOH + Cyanide- = Hfo_wOHCyanide-
-	log_k 5.7
-	delta_h 0 kJ
-		#                  Id:	8121431
-		#        log K source:	
-		#      Delta H source:	
-		#T and ionic strength:	
+          log_k 5.7
+          delta_h 0 kJ
+                    #                  Id:        8121431
+                    #        log K source:        
+                    #      Delta H source:        
+                    #T and ionic strength:        
 END
 
 
diff --git a/phreeqc.dat b/phreeqc.dat
index d89cef0d..51d44013 100644
--- a/phreeqc.dat
+++ b/phreeqc.dat
@@ -80,7 +80,7 @@ H+ = H+
 # If a_v_dif <> 0, Dw(TK) *= (viscos_0_tc / viscos)^a_v_dif in TRANSPORT.
 e- = e-
 H2O = H2O
-	-dw 2.299e-9 -254
+	-dw 2.299e-9 -249 # Holz et al., Phys. Chem. Chem. Phys., 2000, 2, 4740.
 # H2O + 0.01e- = H2O-0.01; -log_k -9 # aids convergence
 Li+ = Li+
 	-gamma 6 0 # The apparent volume parameters are defined in ref. 1 & 2
@@ -111,9 +111,9 @@ Ca+2 = Ca+2
 	-dw 0.792e-9 34 5.411 0 1.046
 Sr+2 = Sr+2
 	-gamma 5.26 0.121
-	-Vm -1.57e-2 -10.15 10.18 -2.36 0.86 5.26 0.859 -27 -4.1e-3 1.97
-	-viscosity 0.472 -0.252 5.51e-3 3.67e-3 0 1.876
-	-dw 0.794e-9 149 0.805 1.961 1e-9 0.7876
+	-Vm -5.6e-2 -10.15 9.90 -2.36 0.807 5.26 2.72 -82.7 -1.37e-2 0.956
+	-viscosity 0.493 -0.255 2.3e-3 4.2e-3 -3.8e-3 1.762
+	-dw 0.794e-9 18 0.681 2.069 0.965 0.271
 Ba+2 = Ba+2
 	-gamma 5 0
 	-gamma 4 0.153 # Barite solubility
@@ -159,7 +159,7 @@ NO3- = NO3-
 # AmmH+ = AmmH+
 #	-gamma 2.5 0
 #	-Vm 5.35 2.345 3.72 -2.88 1.55 2.5 -4.54 217 2.344e-2 0.569
-#	-viscosity 9.9e-2 -0.159 1.36e-2 6.51e-3 3.21e-2 0.972
+#	-viscosity 6.94e-2 -0.141 2.04e-2 9.4e-3 3.73e-2 0.898
 #	-dw 1.98e-9 203 1.47 2.644 6.81e-2
 H3BO3 = H3BO3
 	-Vm 7.0643 8.8547 3.5844 -3.1451 -0.2 # supcrt
@@ -174,7 +174,7 @@ F- = F-
 	-viscosity 0 2.85e-2 1.35e-2 6.11e-2 4.38e-3 1.384 0.586
 	-dw 1.46e-9 -36 4.352
 Br- = Br-
-	-gamma 3 0
+	-gamma 3 0.045
 	-Vm 6.72 2.85 4.21 -3.14 1.38 0 -9.56e-2 7.08 -1.56e-3 1
 	-viscosity -6.98e-2 -0.141 1.78e-2 0.159 7.76e-3 6.25e-2 0.859
 	-dw 2.09e-9 208 3.5 0 0.5737
@@ -203,7 +203,7 @@ Mtg = Mtg # CH4
 	-Vm 9.01 -1.11 0 -1.85 -1.5 # Hnedkovsky et al., 1996, JCT 28, 125
 	-dw 1.85e-9
 Ntg = Ntg # N2
-	-Vm 7 # Pray et al., 1952, IEC 44 1146
+	-Vm 7 # Pray et al., 1952, IEC 44, 1146
 	-dw 1.96e-9 -90 # Cadogan et al. 2014, JCED 59, 519
 H2Sg = H2Sg # H2S
 	-Vm 1.39 28.3 0 -7.22 -0.59 # Hnedkovsky et al., 1996, JCT 28, 125
@@ -308,7 +308,7 @@ NO3- + 10 H+ + 8 e- = NH4+ + 3 H2O
 	-delta_h -187.055 kcal
 	-gamma 2.5 0
 	-Vm 5.35 2.345 3.72 -2.88 1.55 2.5 -4.54 217 2.344e-2 0.569
-	-viscosity 9.9e-2 -0.159 1.36e-2 6.51e-3 3.21e-2 0.972
+	-viscosity 6.94e-2 -0.141 2.04e-2 9.4e-3 3.73e-2 0.898
 	-dw 1.98e-9 203 1.47 2.644 6.81e-2
 #AmmH+ = Amm + H+
 NH4+ = NH3 + H+
@@ -316,14 +316,14 @@ NH4+ = NH3 + H+
 	-delta_h 12.48 kcal
 	-analytic 0.6322 -0.001225 -2835.76
 	-Vm 6.69 2.8 3.58 -2.88 1.43
-	-viscosity 0.08 0 0 7.82e-3 -0.134 -0.986
+	-viscosity 0 -2.24e-2 0.101 8.66e-3 2.86e-2 -0.143 -0.769
 	-dw 2.28e-9
 #AmmH+ + SO4-2 = AmmHSO4-
 NH4+ + SO4-2 = NH4SO4-
-	-gamma 2.08 -0.0416
-	-log_k	1.211; -delta_h 8.56 kJ
+	-gamma 2.10 -0.0419
+	-log_k	1.212;	-delta_h 8.61 kJ
 	-Vm -8.78 0 -36.09 0 -8.60 0 87.62 0 -0.3123 0.1172
-	-viscosity 0 0.116 -8.6e-3 0.159 -9.3e-3 0.522 0.627
+	-viscosity 0 0.121 -8e-3 0.177 -8e-3 0.512 0.629
 	-dw 0.9e-9 100 2.1 2 0
 H3BO3 = H2BO3- + H+
 	-log_k -9.24
@@ -376,7 +376,7 @@ Ca+2 + CO3-2 + H+ = CaHCO3+
 	-log_k 10.91; -delta_h 4.38 kcal
 	-analytic -6.009 3.377e-2 2044
 	-gamma 6 0
-	-Vm 30.19 .01 5.75 -2.78 .308 5.4
+	-Vm 3.19 .01 5.75 -2.78 .308 5.4
 	-dw 5.06e-10
 Ca+2 + SO4-2 = CaSO4
 	-log_k 2.25
@@ -1948,7 +1948,7 @@ END
 #   a0 is the ion-size parameter in the extended Debye-H�ckel equation:
 #	f(I^0.5) = I^0.5 / (1 + a0 * DH_B * I^0.5),
 #	a0 = -gamma	  x for cations, = 0 for anions.
-# For details, consult ref. 1.
+# For details, consult ref. 1 and subroutine calc_vm(tc, pa) in prep.cpp.
 # =============================================================================================
 # The viscosity is calculated with a (modified) Jones-Dole equation:
 #    viscos / viscos_0 = 1 + A * Sum(0.5 z_i m_i) + fan * Sum(B_i m_i + D_i m_i n_i)
@@ -1957,7 +1957,7 @@ END
 #    #	   b0	  b1	  b2	 d1	  d2	 d3	tan
 #    z_i is absolute charge number, m_i is molality of i
 #    B_i = b0 + b1 exp(-b2 * tc)
-#    fan = (2 - tan V_i / V_Cl-), corrects for the volume of anions
+#    fan = (2 - tan V_i / V_Cl-), corrects for the volume of anions and neutral species
 #    D_i = d1 * exp(-d2 tc)
 #    n_i = (I^d3 * (1 + fI) + ((z_i^2 + z_i) / 2 � m_i)^d3) / (2 + fI), fI is an ionic strength term.
 # For details, consult ref. 4.
diff --git a/phreeqc_rates.dat b/phreeqc_rates.dat
index 2721908d..47cd6072 100644
--- a/phreeqc_rates.dat
+++ b/phreeqc_rates.dat
@@ -76,7 +76,7 @@ H+ = H+
 # If a_v_dif <> 0, Dw(TK) *= (viscos_0_tc / viscos)^a_v_dif in TRANSPORT.
 e- = e-
 H2O = H2O
-	-dw 2.299e-9 -254
+	-dw 2.299e-9 -249 # Holz et al., Phys. Chem. Chem. Phys., 2000, 2, 4740.
 # H2O + 0.01e- = H2O-0.01; -log_k -9 # aids convergence
 Li+ = Li+
 	-gamma 6 0 # The apparent volume parameters are defined in ref. 1 & 2
@@ -107,9 +107,9 @@ Ca+2 = Ca+2
 	-dw 0.792e-9 34 5.411 0 1.046
 Sr+2 = Sr+2
 	-gamma 5.26 0.121
-	-Vm -1.57e-2 -10.15 10.18 -2.36 0.86 5.26 0.859 -27 -4.1e-3 1.97
-	-viscosity 0.472 -0.252 5.51e-3 3.67e-3 0 1.876
-	-dw 0.794e-9 149 0.805 1.961 1e-9 0.7876
+	-Vm -5.6e-2 -10.15 9.90 -2.36 0.807 5.26 2.72 -82.7 -1.37e-2 0.956
+	-viscosity 0.493 -0.255 2.3e-3 4.2e-3 -3.8e-3 1.762
+	-dw 0.794e-9 18 0.681 2.069 0.965 0.271
 Ba+2 = Ba+2
 	-gamma 5 0
 	-gamma 4 0.153 # Barite solubility
@@ -153,9 +153,9 @@ NO3- = NO3-
 	-viscosity 8.37e-2 -0.458 1.54e-2 0.34 1.79e-2 5.02e-2 0.7381
 	-dw 1.9e-9 104 1.11
 # AmmH+ = AmmH+
-	# -gamma 2.50
+	# -gamma 2.5 0
 	# -Vm 5.35 2.345 3.72 -2.88 1.55 2.5 -4.54 217 2.344e-2 0.569
-	# -viscosity 9.9e-2 -0.159 1.36e-2 6.51e-3 3.21e-2 0.972
+	# -viscosity 6.94e-2 -0.141 2.04e-2 9.4e-3 3.73e-2 0.898
 	# -dw 1.98e-9 203 1.47 2.644 6.81e-2
 H3BO3 = H3BO3
 	-Vm 7.0643 8.8547 3.5844 -3.1451 -0.2 # supcrt
@@ -170,7 +170,7 @@ F- = F-
 	-viscosity 0 2.85e-2 1.35e-2 6.11e-2 4.38e-3 1.384 0.586
 	-dw 1.46e-9 -36 4.352
 Br- = Br-
-	-gamma 3 0
+	-gamma 3 0.045
 	-Vm 6.72 2.85 4.21 -3.14 1.38 0 -9.56e-2 7.08 -1.56e-3 1
 	-viscosity -6.98e-2 -0.141 1.78e-2 0.159 7.76e-3 6.25e-2 0.859
 	-dw 2.09e-9 208 3.5 0 0.5737
@@ -304,7 +304,7 @@ NO3- + 10 H+ + 8 e- = NH4+ + 3 H2O
 	-delta_h -187.055 kcal
 	-gamma 2.5 0
 	-Vm 5.35 2.345 3.72 -2.88 1.55 2.5 -4.54 217 2.344e-2 0.569
-	-viscosity 9.9e-2 -0.159 1.36e-2 6.51e-3 3.21e-2 0.972
+	-viscosity 6.94e-2 -0.141 2.04e-2 9.4e-3 3.73e-2 0.898
 	-dw 1.98e-9 203 1.47 2.644 6.81e-2
 #AmmH+ = Amm + H+
 NH4+ = NH3 + H+
@@ -312,14 +312,14 @@ NH4+ = NH3 + H+
 	-delta_h 12.48 kcal
 	-analytic 0.6322 -0.001225 -2835.76
 	-Vm 6.69 2.8 3.58 -2.88 1.43
-	-viscosity 0.08 0 0 7.82e-3 -0.134 -0.986
+	-viscosity 0 -2.24e-2 0.101 8.66e-3 2.86e-2 -0.143 -0.769
 	-dw 2.28e-9
 #AmmH+ + SO4-2 = AmmHSO4-
 NH4+ + SO4-2 = NH4SO4-
-	-gamma 2.08 -0.0416
-	-log_k	1.211; -delta_h 8.56 kJ
+	-gamma 2.10 -0.0419
+	-log_k	1.212;	-delta_h 8.61 kJ
 	-Vm -8.78 0 -36.09 0 -8.60 0 87.62 0 -0.3123 0.1172
-	-viscosity 0 0.116 -8.6e-3 0.159 -9.3e-3 0.522 0.627
+	-viscosity 0 0.121 -8e-3 0.177 -8e-3 0.512 0.629
 	-dw 0.9e-9 100 2.1 2 0
 H3BO3 = H2BO3- + H+
 	-log_k -9.24
@@ -372,7 +372,7 @@ Ca+2 + CO3-2 + H+ = CaHCO3+
 	-log_k 10.91; -delta_h 4.38 kcal
 	-analytic -6.009 3.377e-2 2044
 	-gamma 6 0
-	-Vm 30.19 .01 5.75 -2.78 .308 5.4
+	-Vm 3.19 .01 5.75 -2.78 .308 5.4
 	-dw 5.06e-10
 Ca+2 + SO4-2 = CaSO4
 	-log_k 2.25
@@ -672,7 +672,7 @@ H4SiO4 = H3SiO4- + H+
 	-delta_h 6.12 kcal
 	-analytic -302.3724 -0.050698 15669.69 108.18466 -1119669
 	-gamma 4 0
-	-Vm 7.94 1.0881 5.3224 -2.824 1.4767 # supcrt  H2O in a1
+	-Vm 7.94 1.0881 5.3224 -2.824 1.4767 # supcrt + H2O in a1
 H4SiO4 = H2SiO4-2 + 2 H+
 	-log_k -23
 	-delta_h 17.6 kcal
@@ -3134,7 +3134,7 @@ Wollastonite    -6.97   700             56      0.4     0       0
 #   a0 is the ion-size parameter in the extended Debye-H�ckel equation:
 #	f(I^0.5) = I^0.5 / (1 + a0 * DH_B * I^0.5),
 #	a0 = -gamma	  x for cations, = 0 for anions.
-# For details, consult ref. 1.
+# For details, consult ref. 1 and subroutine calc_vm(tc, pa) in prep.cpp.
 # =============================================================================================
 # The viscosity is calculated with a (modified) Jones-Dole equation:
 #    viscos / viscos_0 = 1 + A * Sum(0.5 z_i m_i) + fan * Sum(B_i m_i + D_i m_i n_i)
@@ -3143,7 +3143,7 @@ Wollastonite    -6.97   700             56      0.4     0       0
 #    #	   b0	  b1	  b2	 d1	  d2	 d3	tan
 #    z_i is absolute charge number, m_i is molality of i
 #    B_i = b0 + b1 exp(-b2 * tc)
-#    fan = (2 - tan V_i / V_Cl-), corrects for the volume of anions
+#    fan = (2 - tan V_i / V_Cl-), corrects for the volume of anions and neutral species
 #    D_i = d1 * exp(-d2 tc)
 #    n_i = (I^d3 * (1 + fI) + ((z_i^2 + z_i) / 2 � m_i)^d3) / (2 + fI), fI is an ionic strength term.
 # For details, consult ref. 4.
diff --git a/pitzer.dat b/pitzer.dat
index d18b8023..5f052ad0 100644
--- a/pitzer.dat
+++ b/pitzer.dat
@@ -69,13 +69,13 @@ Mg+2 = Mg+2
 	-viscosity 0.426 0 0 1.66e-3 4.32e-3 2.461
 	-dw 0.705e-9 -4 5.569 0 1.047
 Ca+2 = Ca+2
-	-Vm -0.3456 -7.252 6.149 -2.479 1.239 5 1.6 -57.1 -6.12e-3 1 # The apparent volume parameters are defined in ref. 1 & 2
+	-Vm -0.3456 -7.252 6.149 -2.479 1.239 5 1.6 -57.1 -6.12e-3 1
 	-viscosity 0.359 -0.158 4.2e-2 1.5e-3 8.04e-3 2.3 # ref. 4, CaCl2 < 6 M
 	-dw 0.792e-9 34 5.411 0 1.046
 Sr+2 = Sr+2
-	-Vm -1.57e-2 -10.15 10.18 -2.36 0.86 5.26 0.859 -27 -4.1e-3 1.97
-	-viscosity 0.472 -0.252 5.51e-3 3.67e-3 0 1.876
-	-dw 0.794e-9 149 0.805 1.961 1e-9 0.7876
+	-Vm -5.6e-2 -10.15 9.90 -2.36 0.807 5.26 2.72 -82.7 -1.37e-2 0.956
+	-viscosity 0.493 -0.255 2.3e-3 4.2e-3 -3.8e-3 1.762
+	-dw 0.794e-9 18 0.681 2.069 0.965 0.271
 Ba+2 = Ba+2
 	-Vm 2.063 -10.06 1.9534 -2.36 0.4218 5 1.58 -12.03 -8.35e-3 1
 	-viscosity 0.338 -0.227 1.39e-2 3.07e-2 0 0.768
@@ -213,11 +213,11 @@ Anthophyllite
 	log_k 66.8
 	-delta_H -483 kJ/mol
 	Vm 269
-Antigorite
-	Mg48Si34O85(OH)62 + 96 H+ = 34 H4SiO4 + 48 Mg+2 + 11 H2O # llnl.dat
-	log_k 477.19
-	-delta_H -3364 kJ/mol
-	Vm 1745
+# Antigorite
+	# Mg48Si34O85(OH)62 + 96 H+ = 34 H4SiO4 + 48 Mg+2 + 11 H2O # llnl.dat
+	# log_k 477.19 # seawater is impossibly supersaturated
+	# -delta_H -3364 kJ/mol
+	# Vm 1745
 Aragonite
 	CaCO3 = CO3-2 + Ca+2
 	log_k -8.336
@@ -1026,7 +1026,7 @@ END
 #    #	   b0	  b1	  b2	 d1	  d2	 d3	tan
 #    z_i is absolute charge number, m_i is molality of i
 #    B_i = b0 + b1 exp(-b2 * tc)
-#    fan = (2 - tan V_i / V_Cl-), corrects for the volume of anions
+#    fan = (2 - tan V_i / V_Cl-), corrects for the volume of anions and neutral species
 #    D_i = d1 * exp(-d2 tc)
 #    n_i = (I^d3 * (1 + fI) + ((z_i^2 + z_i) / 2 � m_i)^d3) / (2 + fI), fI is an ionic strength term.
 # For details, consult ref. 5.
diff --git a/sit.dat b/sit.dat
index 91e80e4c..c6344511 100644
--- a/sit.dat
+++ b/sit.dat
@@ -6,153 +6,153 @@ SOLUTION_SPECIES
 # Name : ThermoChimie project
 # Database date: 22/08/2023 0:00:00
 # Generated by XCheck Tool v5.2.0
-# Comment: tidied with lsp.exe from https://phreeplot.org/lsp/lsp.html 
+# Comment: tidied with lsp.exe from https://phreeplot.org/lsp/lsp.html
 # Redox states modified by David Parkhurst May 18, 2024
 # GFW of S(6) and Si modified by David Parkhurst May 18, 2024
 SOLUTION_MASTER_SPECIES
-#element       species        alk            gfw_formula    element_gfw    
-E              e-             1              0              0        
-# DLP: Set Alkalinity to 1 to account for non-master species with e- in equations      
-Alkalinity     CO3-2          1              Ca0.5(CO3)0.5  50.0436        
-Adipate        Adipate-2      1              Adipate        144.0700       
-Acetate        Acetate-       1              Acetate        59.0100        
-Ag             Ag+            -2             Ag             107.8682       
-Al             Al+3           0              Al             26.9815        
-Am             Am+3           0              Am             243.0000       
-Am(+3)         Am+3           0              Am             243.0000       
-Am(+2)         Am+2           0              Am             243.0000       
-Am(+4)         Am+4           0              Am             243.0000       
-Am(+5)         AmO2+          0              Am             243.0000       
-Am(+6)         AmO2+2         0              Am             243.0000       
-As             AsO4-3         2              As             74.9216        
-As(+5)         AsO4-3         2              As             74.9216        
-As(+3)         H3(AsO3)       0              As             74.9216        
-B              B(OH)4-        1              B              10.8110        
-Ba             Ba+2           0              Ba             137.3270       
-Be             Be+2           0              Be             9.0122         
-Br             Br-            0              Br             79.9040        
-C              CO3-2          2              C              12.0110 
+#element       species        alk            gfw_formula    element_gfw
+E              e-             1              0              0
+# DLP: Set Alkalinity to 1 to account for non-master species with e- in equations
+Alkalinity     CO3-2          1              Ca0.5(CO3)0.5  50.0436
+Adipate        Adipate-2      1              Adipate        144.0700
+Acetate        Acetate-       1              Acetate        59.0100
+Ag             Ag+            -2             Ag             107.8682
+Al             Al+3           0              Al             26.9815
+Am             Am+3           0              Am             243.0000
+Am(+3)         Am+3           0              Am             243.0000
+Am(+2)         Am+2           0              Am             243.0000
+Am(+4)         Am+4           0              Am             243.0000
+Am(+5)         AmO2+          0              Am             243.0000
+Am(+6)         AmO2+2         0              Am             243.0000
+As             AsO4-3         2              As             74.9216
+As(+5)         AsO4-3         2              As             74.9216
+As(+3)         H3(AsO3)       0              As             74.9216
+B              B(OH)4-        1              B              10.8110
+Ba             Ba+2           0              Ba             137.3270
+Be             Be+2           0              Be             9.0122
+Br             Br-            0              Br             79.9040
+C              CO3-2          2              C              12.0110
 C(2)           CO             0              C       # DLP
-C(+4)          CO3-2          2              C              12.0110        
-C(-4)          CH4            0              C              12.0110        
-Ca             Ca+2           0              Ca             40.0780        
-Cd             Cd+2           -1             Cd             112.4110       
-Cit            Cit-3          1              Cit            189.1013       
-Cl             Cl-            0              Cl             35.4527   
+C(+4)          CO3-2          2              C              12.0110
+C(-4)          CH4            0              C              12.0110
+Ca             Ca+2           0              Ca             40.0780
+Cd             Cd+2           -1             Cd             112.4110
+Cit            Cit-3          1              Cit            189.1013
+Cl             Cl-            0              Cl             35.4527
 Cl(-1)         Cl-            0              Cl      # DLP
 Cl(0)          Cl2            0              Cl      # DLP
 Cl(7)          ClO4-          0              Cl      # DLP
-Cm             Cm+3           0              Cm             247.0000       
-Co             Co+2           0              Co             58.9332        
-Cr             CrO4-2         1              Cr             51.9961        
-Cr(+6)         CrO4-2         1              Cr             51.9961        
-Cr(+2)         Cr+2           -1             Cr             51.9961        
-Cr(+3)         Cr+3           2              Cr             51.9961        
-Cs             Cs+            0              Cs             132.9054       
-Cu             Cu+2           0              Cu             63.5460        
-Cu(+2)         Cu+2           0              Cu             63.5460        
-Cu(+1)         Cu+            -2             Cu             63.5460        
-Edta           Edta-4         2              Edta           288.2134       
-Eu             Eu+3           0              Eu             151.9650       
-Eu(+3)         Eu+3           0              Eu             151.9650       
-Eu(+2)         Eu+2           0              Eu             151.9650       
-F              F-             0              F              18.9984        
-Fe             Fe+2           0              Fe             55.8470        
-Fe(+2)         Fe+2           0              Fe             55.8470        
-Fe(+3)         Fe+3           -2             Fe             55.8470        
-Glu            HGlu-          0              Glu            194.1380       
-H              H+             -1             H              1.0079         
-H(+1)          H+             -1             H              1.0079         
-H(0)           H2             0              H              1.0079         
-Hf             Hf+4           -4             Hf             178.4900       
-Hg             Hg+2           -2             Hg             200.5900       
-Hg(+2)         Hg+2           -2             Hg             200.5900       
-Hg(+1)         Hg2+2          0              Hg             200.5900       
-Ho             Ho+3           0              Ho             164.9303       
-I              I-             0              I              126.9045       
-I(-1)          I-             0              I              126.9045  
-I(1)           IO-            0              I # DLP 
-I(+5)          IO3-           0              I              126.9045  
+Cm             Cm+3           0              Cm             247.0000
+Co             Co+2           0              Co             58.9332
+Cr             CrO4-2         1              Cr             51.9961
+Cr(+6)         CrO4-2         1              Cr             51.9961
+Cr(+2)         Cr+2           -1             Cr             51.9961
+Cr(+3)         Cr+3           2              Cr             51.9961
+Cs             Cs+            0              Cs             132.9054
+Cu             Cu+2           0              Cu             63.5460
+Cu(+2)         Cu+2           0              Cu             63.5460
+Cu(+1)         Cu+            -2             Cu             63.5460
+Edta           Edta-4         2              Edta           288.2134
+Eu             Eu+3           0              Eu             151.9650
+Eu(+3)         Eu+3           0              Eu             151.9650
+Eu(+2)         Eu+2           0              Eu             151.9650
+F              F-             0              F              18.9984
+Fe             Fe+2           0              Fe             55.8470
+Fe(+2)         Fe+2           0              Fe             55.8470
+Fe(+3)         Fe+3           -2             Fe             55.8470
+Glu            HGlu-          0              Glu            194.1380
+H              H+             -1             H              1.0079
+H(+1)          H+             -1             H              1.0079
+H(0)           H2             0              H              1.0079
+Hf             Hf+4           -4             Hf             178.4900
+Hg             Hg+2           -2             Hg             200.5900
+Hg(+2)         Hg+2           -2             Hg             200.5900
+Hg(+1)         Hg2+2          0              Hg             200.5900
+Ho             Ho+3           0              Ho             164.9303
+I              I-             0              I              126.9045
+I(-1)          I-             0              I              126.9045
+I(1)           IO-            0              I # DLP
+I(+5)          IO3-           0              I              126.9045
 I(7)           IO4-           0              I # DLP
-Isa            HIsa-          0              Isa            178.1421       
-K              K+             0              K              39.0983        
-Li             Li+            0              Li             6.9410         
-Malonate       Malonate-2     1              Malonate       102.0464       
-Mg             Mg+2           0              Mg             24.3050        
-Mn             Mn+2           0              Mn             54.9380 
+Isa            HIsa-          0              Isa            178.1421
+K              K+             0              K              39.0983
+Li             Li+            0              Li             6.9410
+Malonate       Malonate-2     1              Malonate       102.0464
+Mg             Mg+2           0              Mg             24.3050
+Mn             Mn+2           0              Mn             54.9380
 Mn(+2)         Mn+2           0              Mn # DLP
 Mn(+3)         Mn+3           0              Mn # DLP
 Mn(+5)         MnO4-3         0              Mn # DLP
 Mn(+6)         MnO4-2         0              Mn # DLP
-Mn(+7)         MnO4-          0              Mn # DLP 
-Mo             MoO4-2         0              Mo             95.9400 
+Mn(+7)         MnO4-          0              Mn # DLP
+Mo             MoO4-2         0              Mo             95.9400
 Mo(6)          MoO4-2         0              Mo # DLP
-Mo(3)          Mo+3           0              Mo # DLP       
-N              NO3-           0              N              14.0067        
-N(+5)          NO3-           0              N              14.0067        
-N(-3)          NH3            1              N              14.0067        
-Na             Na+            0              Na             22.9898        
-Nb             Nb(OH)6-       1              Nb             92.9064        
-Ni             Ni+2           0              Ni             58.6900        
-Np             NpO2+2         0              Np             237.0480       
-Np(+6)         NpO2+2         0              Np             237.0480       
-Np(+3)         Np+3           0              Np             237.0480       
-Np(+4)         Np+4           -3             Np             237.0480       
-Np(+5)         NpO2+          0              Np             237.0480       
-Nta            Nta-3          1              Nta            188.1165       
-O              H2O            0              O              15.9994        
-O(-2)          H2O            0              O              15.9994        
-O(0)           O2             0              O              15.9994        
-Ox             Ox-2           0              Ox             88.0196        
-P              H2(PO4)-       0              P              30.9738        
-Pa             Pa+4           -3             Pa             231.0359       
-Pa(+4)         Pa+4           -3             Pa             231.0359       
-Pa(+5)         PaO2+          0              Pa             231.0359       
-Pb             Pb+2           -1             Pb             207.2000       
-Pd             Pd+2           -4             Pd             106.4200       
-Phthalat       Phthalat-2     2              Phthalat       164.0840       
-Pu             PuO2+2         0              Pu             244.0000       
-Pu(+6)         PuO2+2         0              Pu             244.0000       
-Pu(+3)         Pu+3           0              Pu             244.0000       
-Pu(+4)         Pu+4           -3             Pu             244.0000       
-Pu(+5)         PuO2+          -1             Pu             244.0000       
-Pyrophos       Pyrophos-4     2              Pyrophos       173.9500       
-Ra             Ra+2           0              Ra             226.0250       
-Rb             Rb+            0              Rb             85.4678        
-S              SO4-2          0              S              32.0660        
-S(+6)          SO4-2          0              SO4            32.0660       # DLP  
-S(-2)          HS-            1              S              32.0660        
-S(+2)          S2O3-2         0              S              32.0660        
-S(+3)          S2O4-2         0              S              32.0660        
-S(+4)          SO3-2          1              S              32.0660 
+Mo(3)          Mo+3           0              Mo # DLP
+N              NO3-           0              N              14.0067
+N(+5)          NO3-           0              N              14.0067
+N(-3)          NH3            1              N              14.0067
+Na             Na+            0              Na             22.9898
+Nb             Nb(OH)6-       1              Nb             92.9064
+Ni             Ni+2           0              Ni             58.6900
+Np             NpO2+2         0              Np             237.0480
+Np(+6)         NpO2+2         0              Np             237.0480
+Np(+3)         Np+3           0              Np             237.0480
+Np(+4)         Np+4           -3             Np             237.0480
+Np(+5)         NpO2+          0              Np             237.0480
+Nta            Nta-3          1              Nta            188.1165
+O              H2O            0              O              15.9994
+O(-2)          H2O            0              O              15.9994
+O(0)           O2             0              O              15.9994
+Ox             Ox-2           0              Ox             88.0196
+P              H2(PO4)-       0              P              30.9738
+Pa             Pa+4           -3             Pa             231.0359
+Pa(+4)         Pa+4           -3             Pa             231.0359
+Pa(+5)         PaO2+          0              Pa             231.0359
+Pb             Pb+2           -1             Pb             207.2000
+Pd             Pd+2           -4             Pd             106.4200
+Phthalat       Phthalat-2     2              Phthalat       164.0840
+Pu             PuO2+2         0              Pu             244.0000
+Pu(+6)         PuO2+2         0              Pu             244.0000
+Pu(+3)         Pu+3           0              Pu             244.0000
+Pu(+4)         Pu+4           -3             Pu             244.0000
+Pu(+5)         PuO2+          -1             Pu             244.0000
+Pyrophos       Pyrophos-4     2              Pyrophos       173.9500
+Ra             Ra+2           0              Ra             226.0250
+Rb             Rb+            0              Rb             85.4678
+S              SO4-2          0              S              32.0660
+S(+6)          SO4-2          0              SO4            32.0660       # DLP
+S(-2)          HS-            1              S              32.0660
+S(+2)          S2O3-2         0              S              32.0660
+S(+3)          S2O4-2         0              S              32.0660
+S(+4)          SO3-2          1              S              32.0660
 S(8)           HSO5-          0              S # DLP
-Sb             Sb(OH)3        0              Sb             121.7600       
-Sb(+3)         Sb(OH)3        0              Sb             121.7600       
-Sb(+5)         Sb(OH)5        -6             Sb             121.7600       
-Se             SeO4-2         0              Se             78.9600        
-Se(+6)         SeO4-2         0              Se             78.9600        
-Se(-2)         HSe-           -1             Se             78.9600        
-Se(+4)         SeO3-2         1              Se             78.9600        
+Sb             Sb(OH)3        0              Sb             121.7600
+Sb(+3)         Sb(OH)3        0              Sb             121.7600
+Sb(+5)         Sb(OH)5        -6             Sb             121.7600
+Se             SeO4-2         0              Se             78.9600
+Se(+6)         SeO4-2         0              Se             78.9600
+Se(-2)         HSe-           -1             Se             78.9600
+Se(+4)         SeO3-2         1              Se             78.9600
 Si             H4(SiO4)       0              SiO2           28.0855        # DLP
-Sm             Sm+3           0              Sm             150.3600       
-Sn             Sn+2           -2             Sn             118.7100       
-Sn(+2)         Sn+2           -2             Sn             118.7100       
-Sn(+4)         Sn+4           -4             Sn             118.7100       
-Sr             Sr+2           0              Sr             87.6200        
-Succinat       Succinat-2     1              Succinat       116.0700       
-Suberate       Suberate-2     1              Suberate       172.1804       
-Tc             TcO(OH)2       0              Tc             98.0000        
-Tc(+4)         TcO(OH)2       0              Tc             98.0000        
-Tc(+7)         TcO4-          0              Tc             98.0000        
-Tc(+6)         TcO4-2         0              Tc             98.0000        
-Th             Th+4           0              Th             232.0381       
-U              UO2+2          0              U              238.0289       
-U(+6)          UO2+2          0              U              238.0289       
-U(+3)          U+3            0              U              238.0289       
-U(+4)          U+4            -3             U              238.0289       
-U(+5)          UO2+           0              U              238.0289       
-Zn             Zn+2           0              Zn             65.3900        
-Zr             Zr+4           -4             Zr             91.2200        
+Sm             Sm+3           0              Sm             150.3600
+Sn             Sn+2           -2             Sn             118.7100
+Sn(+2)         Sn+2           -2             Sn             118.7100
+Sn(+4)         Sn+4           -4             Sn             118.7100
+Sr             Sr+2           0              Sr             87.6200
+Succinat       Succinat-2     1              Succinat       116.0700
+Suberate       Suberate-2     1              Suberate       172.1804
+Tc             TcO(OH)2       0              Tc             98.0000
+Tc(+4)         TcO(OH)2       0              Tc             98.0000
+Tc(+7)         TcO4-          0              Tc             98.0000
+Tc(+6)         TcO4-2         0              Tc             98.0000
+Th             Th+4           0              Th             232.0381
+U              UO2+2          0              U              238.0289
+U(+6)          UO2+2          0              U              238.0289
+U(+3)          U+3            0              U              238.0289
+U(+4)          U+4            -3             U              238.0289
+U(+5)          UO2+           0              U              238.0289
+Zn             Zn+2           0              Zn             65.3900
+Zr             Zr+4           -4             Zr             91.2200
 
 SIT
 -epsilon
@@ -4547,12 +4547,12 @@ H+ + S2O4-2 = HS2O4-
       delta_h 118.877 #kJ/mol
 #     Enthalpy of formation: -51.463   kJ/mol  92JOH/OEL
       -analytic 26.56356E-1 00E+0 -62.09378E+2 00E+0 00E+0
-	  
+
 - 2 e- + 2 Cl- + I- = ICl2-
 # DLP: This species will be in the I(-1) and Cl(-1) mole balances
       log_k -26.8 #96FAL/REA
       -analytic -26.8E+0 00E+0 00E+0 00E+0 00E+0
-	  
+
 - 2 H+ - 2 e- + I- + H2O = IO-
       log_k -44 #96FAL/REA
       -analytic -44E+0 00E+0 00E+0 00E+0 00E+0
@@ -14345,4 +14345,3 @@ SO2 = 2 H+ + SO3-2 - H2O
       delta_h -48.42 #kJ/mol
 #     Enthalpy of formation: -296.810  kJ/mol  89COX/WAG
       -analytic -17.42282E+0 00E+0 25.29153E+2 00E+0 00E+0
-
diff --git a/wateq4f.dat b/wateq4f.dat
index 3e69cd86..ef4fc54e 100644
--- a/wateq4f.dat
+++ b/wateq4f.dat
@@ -7,72 +7,72 @@
 
 SOLUTION_MASTER_SPECIES
 
-Ag Ag+ 0 107.868 107.868
-Al Al+3 0 26.9815 26.9815
-Alkalinity CO3-2 1 50.05 50.05
-As H3AsO4 -1 74.9216 74.9216
-As(+3) H3AsO3 0 74.9216 74.9216
-As(+5) H3AsO4 -1 74.9216
-B H3BO3 0 10.81 10.81
-Ba Ba+2 0 137.34 137.34
-Br Br- 0 79.904 79.904
-C CO3-2 2 61.0173 12.0111
-C(+4) CO3-2 2 61.0173
-C(-4) CH4 0 16.042
-Ca Ca+2 0 40.08 40.08
-Cd Cd+2 0 112.4 112.4
-Cl Cl- 0 35.453 35.453
-Cs Cs+ 0 132.905 132.905
-Cu Cu+2 0 63.546 63.546
-Cu(+1) Cu+1 0 63.546
-Cu(+2) Cu+2 0 63.546
-E e- 1 0 0
-F F- 0 18.9984 18.9984
-Fe Fe+2 0 55.847 55.847
-Fe(+2) Fe+2 0 55.847
-Fe(+3) Fe+3 -2 55.847
-Fulvate Fulvate-2 0 650 650
-H H+ -1 1.008 1.008
-H(0) H2 0 1.008
-H(1) H+ -1 1.008
-Humate Humate-2 0 2000 2000
-I I- 0 126.9044 126.9044
-K K+ 0 39.102 39.102
-Li Li+ 0 6.939 6.939
-Mg Mg+2 0 24.312 24.312
-Mn Mn+2 0 54.938 54.938
-Mn(2) Mn+2 0 54.938
-Mn(3) Mn+3 0 54.938
-Mn(6) MnO4-2 0 54.938
-Mn(7) MnO4- 0 54.938
-N NO3- 0 14.0067 14.0067
-N(-3) NH4+ 0 14.0067
-N(0) N2 0 14.0067
-N(+3) NO2- 0 14.0067
-N(+5) NO3- 0 14.0067
-Na Na+ 0 22.9898 22.9898
-Ni Ni+2 0 58.71 58.71
-O H2O 0 16 16
-O(-2) H2O 0 18.016
-O(0) O2 0 16
-P PO4-3 2 30.9738 30.9738
-Pb Pb+2 0 207.19 207.19
-Rb Rb+ 0 85.47 85.47
-S SO4-2 0 96.0616 32.064
-S(-2) H2S 0 32.064
-S(6) SO4-2 0 96.0616
-Se SeO4-2 0 78.96 78.96
-Se(-2) HSe- 0 78.96
-Se(4) SeO3-2 0 78.96
-Se(6) SeO4-2 0 78.96
-Si H4SiO4 0 60.0843 28.0843
-Sr Sr+2 0 87.62 87.62
-Zn Zn+2 0 65.37 65.37
-U UO2+2 0 238.029 238.029
-U(3) U+3 0 238.029 238.029
-U(4) U+4 0 238.029 238.029
-U(5) UO2+ 0 238.029 238.029
-U(6) UO2+2 0 238.029 238.029
+Ag        Ag+       0         107.868   107.868
+Al        Al+3      0         26.9815   26.9815
+Alkalinity CO3-2    1         50.05     50.05
+As        H3AsO4    -1        74.9216   74.9216
+As(+3)    H3AsO3    0         74.9216   74.9216
+As(+5)    H3AsO4    -1        74.9216
+B         H3BO3     0         10.81     10.81
+Ba        Ba+2      0         137.34    137.34
+Br        Br-       0         79.904    79.904
+C         CO3-2     2         61.0173   12.0111
+C(+4)     CO3-2     2         61.0173
+C(-4)     CH4       0         16.042
+Ca        Ca+2      0         40.08     40.08
+Cd        Cd+2      0         112.4     112.4
+Cl        Cl-       0         35.453    35.453
+Cs        Cs+       0         132.905   132.905
+Cu        Cu+2      0         63.546    63.546
+Cu(+1)    Cu+1      0         63.546
+Cu(+2)    Cu+2      0         63.546
+E         e-        1         0         0
+F         F-        0         18.9984   18.9984
+Fe        Fe+2      0         55.847    55.847
+Fe(+2)    Fe+2      0         55.847
+Fe(+3)    Fe+3      -2        55.847
+Fulvate   Fulvate-2 0         650       650
+H         H+        -1        1.008     1.008
+H(0)      H2        0         1.008
+H(1)      H+        -1        1.008
+Humate    Humate-2  0         2000      2000
+I         I-        0         126.9044  126.9044
+K         K+        0         39.102    39.102
+Li        Li+       0         6.939     6.939
+Mg        Mg+2      0         24.312    24.312
+Mn        Mn+2      0         54.938    54.938
+Mn(2)     Mn+2      0         54.938
+Mn(3)     Mn+3      0         54.938
+Mn(6)     MnO4-2    0         54.938
+Mn(7)     MnO4-     0         54.938
+N         NO3-      0         14.0067   14.0067
+N(-3)     NH4+      0         14.0067
+N(0)      N2        0         14.0067
+N(+3)     NO2-      0         14.0067
+N(+5)     NO3-      0         14.0067
+Na        Na+       0         22.9898   22.9898
+Ni        Ni+2      0         58.71     58.71
+O         H2O       0         16        16
+O(-2)     H2O       0         18.016
+O(0)      O2        0         16
+P         PO4-3     2         30.9738   30.9738
+Pb        Pb+2      0         207.19    207.19
+Rb        Rb+       0         85.47     85.47
+S         SO4-2     0         96.0616   32.064
+S(-2)     H2S       0         32.064
+S(6)      SO4-2     0         96.0616
+Se        SeO4-2    0         78.96     78.96
+Se(-2)    HSe-      0         78.96
+Se(4)     SeO3-2    0         78.96
+Se(6)     SeO4-2    0         78.96
+Si        H4SiO4    0         60.0843   28.0843
+Sr        Sr+2      0         87.62     87.62
+Zn        Zn+2      0         65.37     65.37
+U         UO2+2     0         238.029   238.029
+U(3)      U+3       0         238.029   238.029
+U(4)      U+4       0         238.029   238.029
+U(5)      UO2+      0         238.029   238.029
+U(6)      UO2+2     0         238.029   238.029
 
 SOLUTION_SPECIES
 
@@ -1345,53 +1345,53 @@ SOLUTION_SPECIES
         Fe+2 + 3 HS- = Fe(HS)3-
         log_k 10.987
 
-#H2AsO3- 		478	
-	H3AsO3 = H2AsO3- + H+
-	log_k -9.15
-	delta_h 27.54 kJ
+#H2AsO3-            478
+          H3AsO3 = H2AsO3- + H+
+          log_k -9.15
+          delta_h 27.54 kJ
 
-#HAsO3-2 		479	
-	H3AsO3 = HAsO3-2 + 2 H+
-	log_k -23.85
-	delta_h 59.41 kJ
+#HAsO3-2            479
+          H3AsO3 = HAsO3-2 + 2 H+
+          log_k -23.85
+          delta_h 59.41 kJ
 
-#AsO3-3 		480	
-	H3AsO3 = AsO3-3 + 3 H+
-	log_k -39.55
-	delta_h 84.73 kJ
+#AsO3-3             480
+          H3AsO3 = AsO3-3 + 3 H+
+          log_k -39.55
+          delta_h 84.73 kJ
 
 #H4AsO3+             481
   H3AsO3 + H+ = H4AsO3+
   log_k -0.305
 
-#H2AsO4- 		482	
-	H3AsO4 = H2AsO4- + H+
-	log_k -2.3
-	delta_h -7.066 kJ
+#H2AsO4-            482
+          H3AsO4 = H2AsO4- + H+
+          log_k -2.3
+          delta_h -7.066 kJ
 
-#HAsO4-2 		483	
-	H3AsO4 = HAsO4-2 + 2 H+
-	log_k -9.46
-	delta_h -3.846 kJ
+#HAsO4-2            483
+          H3AsO4 = HAsO4-2 + 2 H+
+          log_k -9.46
+          delta_h -3.846 kJ
 
-#AsO43- 		484	
-	H3AsO4 = AsO4-3 + 3 H+
-	log_k -21.11
-	delta_h 14.354 kJ
+#AsO43-             484
+          H3AsO4 = AsO4-3 + 3 H+
+          log_k -21.11
+          delta_h 14.354 kJ
 
 #As3  secondary master species   487
-	H3AsO4 + H2 = H3AsO3 + H2O
-	log_k 22.5
-	delta_h -117.480344 kJ
+          H3AsO4 + H2 = H3AsO3 + H2O
+          log_k 22.5
+          delta_h -117.480344 kJ
 
-#As3S4(HS)-2 		631	
-	3 H3AsO3 + 6 HS- + 5 H+ = As3S4(HS)2- + 9 H2O
-	log_k 72.314
+#As3S4(HS)-2                  631
+          3 H3AsO3 + 6 HS- + 5 H+ = As3S4(HS)2- + 9 H2O
+          log_k 72.314
         -gamma 5 0
 
-#AsS(OH)(HS)- 		637	
-	H3AsO3 + 2 HS- + H+ = AsS(OH)(HS)- + 2 H2O
-	log_k 18.038
+#AsS(OH)(HS)-                 637
+          H3AsO3 + 2 HS- + H+ = AsS(OH)(HS)- + 2 H2O
+          log_k 18.038
         -gamma 5 0
 
 #
@@ -3136,8 +3136,8 @@ Basaluminite 472
 
 As_native 557
         As + 3 H2O = H3AsO3 + 3 H+ + 3 e-
-	log_k -12.532
-	delta_h 115.131 kJ
+          log_k -12.532
+          delta_h 115.131 kJ
 
 As2O5(cr) 488
         As2O5 + 3 H2O = 2 H3AsO4
@@ -3180,17 +3180,17 @@ Arsenolite 497
 #        As4O6 + 6H2O = 4H3AsO3
 #        log_k           -2.801
 #        delta_h 14.330 kcal
-	As2O3 + 3 H2O = 2 H3AsO3	
-	log_k -1.38
-	delta_h 30.041 kJ
+          As2O3 + 3 H2O = 2 H3AsO3
+          log_k -1.38
+          delta_h 30.041 kJ
 
 Claudetite 498
 #        As4O6 + 6H2O = 4H3AsO3
 #        log_k           -3.065
 #        delta_h 13.290 kcal
-	As2O3 + 3 H2O = 2 H3AsO3
-	log_k -1.34
-	delta_h 28.443 kJ
+          As2O3 + 3 H2O = 2 H3AsO3
+          log_k -1.34
+          delta_h 28.443 kJ
 
 AsI3 499
         AsI3 + 3 H2O = H3AsO3 + 3 I- + 3 H+
@@ -3201,20 +3201,20 @@ Orpiment 500
         As2S3 + 6 H2O = 2 H3AsO3 + 3 HS- + 3 H+
 #        log_k           -60.971
 #        delta_h 82.890 kcal
-	log_k -46.3
-	delta_h 263.1 kJ
+          log_k -46.3
+          delta_h 263.1 kJ
 
 As2S3(am) 132
         As2S3 + 6 H2O = 2 H3AsO3 + 3 HS- + 3 H+
-	log_k -44.9
-	delta_h 244.2 kJ
+          log_k -44.9
+          delta_h 244.2 kJ
 
 Realgar 501
         AsS + 3 H2O = H3AsO3 + HS- + 2 H+ + e-
 #        log_k           -19.747
 #        delta_h 30.545 kcal
-	log_k -19.944
-	delta_h 129.2625 kJ
+          log_k -19.944
+          delta_h 129.2625 kJ
 
 BlaubleiI 533
         Cu0.9Cu0.2S + H+ = 0.9 Cu+2 + 0.2 Cu+ + HS-
@@ -3432,7 +3432,7 @@ O2(g)
         O2 = O2
 #        log_k           -2.960
 #        delta_h -1.844 kcal
-	 # log K from llnl.dat  Aug 23, 2005
+           # log K from llnl.dat  Aug 23, 2005
         log_k -2.8983
         -analytic -7.5001e+0 7.8981e-3 0e+0 0e+0 2.0027e+5
 
@@ -3727,9 +3727,9 @@ SURFACE_SPECIES
 #
 # Silicate: Swedlund, P.J. and Webster, J.G., 1999. Water Research, 33, 3413-3422.
 #
-	Hfo_wOH + H4SiO4 = Hfo_wH3SiO4 + H2O; log_K 4.28
-	Hfo_wOH + H4SiO4 = Hfo_wH2SiO4- + H+ + H2O; log_K -3.22
-	Hfo_wOH + H4SiO4 = Hfo_wHSiO4-2 + 2 H+ + H2O; log_K -11.69
+          Hfo_wOH + H4SiO4 = Hfo_wH3SiO4 + H2O; log_K 4.28
+          Hfo_wOH + H4SiO4 = Hfo_wH2SiO4- + H+ + H2O; log_K -3.22
+          Hfo_wOH + H4SiO4 = Hfo_wHSiO4-2 + 2 H+ + H2O; log_K -11.69
 
 RATES
 ###########
@@ -3738,12 +3738,12 @@ RATES
 #
 #######
 # Example of quartz kinetic rates block:
-#	KINETICS
-#	Quartz
-#		-m0  158.8	    # 90 % Qu
-#		-parms 0.146  1.5
-#		-step 3.1536e8 in 10
-#		-tol 1e-12
+#         KINETICS
+#         Quartz
+#                   -m0  158.8              # 90 % Qu
+#                   -parms 0.146  1.5
+#                   -step 3.1536e8 in 10
+#                   -tol 1e-12
 
 Quartz
   -start
@@ -3756,7 +3756,7 @@ Quartz
 10 dif_temp = 1/TK - 1/298
 20 pk_w = 13.7 + 4700.4 * dif_temp
 40 moles = PARM(1) * M0 * PARM(2) * (M/M0)^0.67 * 10^-pk_w * (1 - SR("Quartz"))
-#			 Integrate...
+#                              Integrate...
 50 SAVE moles * TIME
   -end
 
@@ -4033,4 +4033,3 @@ Pyrolusite
 200 SAVE moles * SOLN_VOL
   -end
 END
-

From 402dc2ec9b50394af226ce431a39925c1030fd2e Mon Sep 17 00:00:00 2001
From: Darth Vader <darth@empire.com>
Date: Fri, 14 Mar 2025 18:23:20 +0000
Subject: [PATCH 303/384] Squashed 'phreeqc3-examples/' changes from
 31517c71..1dbd65fc

1dbd65fc Updated output for recent database changes

git-subtree-dir: phreeqc3-examples
git-subtree-split: 1dbd65fc74fc452b40d37030c51cff2f9bccf894
---
 ex1.out  |   8 +--
 ex10.out |  14 ++---
 ex14.out |  32 +++++------
 ex16.out |   8 +--
 ex18.out |  12 ++---
 ex21.out |   8 +--
 ex3.out  |  24 ++++-----
 ex4.out  |  24 ++++-----
 ex5.out  |  24 ++++-----
 ex7.out  | 158 +++++++++++++++++++++++++++----------------------------
 ex7.sel  |   2 +-
 11 files changed, 157 insertions(+), 157 deletions(-)

diff --git a/ex1.out b/ex1.out
index a6dea035..a3d54813 100644
--- a/ex1.out
+++ b/ex1.out
@@ -160,7 +160,7 @@ C(4)          2.238e-03
    MgCO3           9.523e-05   1.111e-04    -4.021    -3.954     0.067    -17.09
    CO3-2           3.888e-05   8.103e-06    -4.410    -5.091    -0.681     -0.52
    CaCO3           2.908e-05   3.393e-05    -4.536    -4.469     0.067    -14.60
-   CaHCO3+         1.446e-05   1.001e-05    -4.840    -5.000    -0.160    122.92
+   CaHCO3+         1.446e-05   1.001e-05    -4.840    -5.000    -0.160      9.96
    CO2             1.299e-05   1.438e-05    -4.886    -4.842     0.044     34.43
    KHCO3           2.969e-06   3.013e-06    -5.527    -5.521     0.006     41.03
    UO2(CO3)3-4     1.259e-08   1.169e-10    -7.900    -9.932    -2.032     (0)  
@@ -175,7 +175,7 @@ Ca            1.066e-02
    Ca+2            9.964e-03   2.493e-03    -2.002    -2.603    -0.602    -16.70
    CaSO4           6.537e-04   7.628e-04    -3.185    -3.118     0.067      7.50
    CaCO3           2.908e-05   3.393e-05    -4.536    -4.469     0.067    -14.60
-   CaHCO3+         1.446e-05   1.001e-05    -4.840    -5.000    -0.160    122.92
+   CaHCO3+         1.446e-05   1.001e-05    -4.840    -5.000    -0.160      9.96
    CaOH+           9.020e-08   6.732e-08    -7.045    -7.172    -0.127     (0)  
    CaHSO4+         4.048e-11   3.021e-11   -10.393   -10.520    -0.127     (0)  
 Cl            5.657e-01
@@ -241,7 +241,7 @@ Mn(3)         5.345e-26
 N(-3)         1.724e-06
    NH4+            1.601e-06   9.008e-07    -5.796    -6.045    -0.250     18.48
    NH3             7.301e-08   8.519e-08    -7.137    -7.070     0.067     24.42
-   NH4SO4-         4.978e-08   2.520e-08    -7.303    -7.599    -0.296     26.92
+   NH4SO4-         4.981e-08   2.526e-08    -7.303    -7.598    -0.295     26.92
 N(5)          4.847e-06
    NO3-            4.847e-06   2.847e-06    -5.314    -5.546    -0.231     30.29
    Mn(NO3)2        1.349e-20   1.574e-20   -19.870   -19.803     0.067     41.04
@@ -258,7 +258,7 @@ S(6)          2.926e-02
    CaSO4           6.537e-04   7.628e-04    -3.185    -3.118     0.067      7.50
    KSO4-           1.873e-04   1.696e-04    -3.728    -3.770    -0.043     11.34
    Mg(SO4)2-2      1.296e-04   3.671e-05    -3.887    -4.435    -0.548     32.91
-   NH4SO4-         4.978e-08   2.520e-08    -7.303    -7.599    -0.296     26.92
+   NH4SO4-         4.981e-08   2.526e-08    -7.303    -7.598    -0.295     26.92
    HSO4-           1.351e-09   1.008e-09    -8.869    -8.996    -0.127     40.96
    MnSO4           1.279e-10   1.493e-10    -9.893    -9.826     0.067     22.54
    CaHSO4+         4.048e-11   3.021e-11   -10.393   -10.520    -0.127     (0)  
diff --git a/ex10.out b/ex10.out
index 0734f3a0..024315a5 100644
--- a/ex10.out
+++ b/ex10.out
@@ -123,7 +123,7 @@ Initial solution 1.
                                        pe  =   4.000    
       Specific Conductance (µS/cm,  25°C)  = 701
                           Density (g/cm³)  =   0.99755
-                               Volume (L)  =   1.00310
+                               Volume (L)  =   1.00309
                         Viscosity (mPa s)  =   0.89463
                         Activity of water  =   1.000
                  Ionic strength (mol/kgw)  =   1.134e-02
@@ -151,13 +151,13 @@ C(4)          7.864e-03
    HCO3-           7.466e-03   6.720e-03    -2.127    -2.173    -0.046     24.65
    CO2             1.643e-04   1.645e-04    -3.784    -3.784     0.001     34.43
    CaCO3           1.191e-04   1.194e-04    -3.924    -3.923     0.001    -14.60
-   CaHCO3+         7.058e-05   6.365e-05    -4.151    -4.196    -0.045    122.69
+   CaHCO3+         7.058e-05   6.365e-05    -4.151    -4.196    -0.045      9.73
    CO3-2           4.409e-05   2.895e-05    -4.356    -4.538    -0.183     -3.64
    (CO2)2          4.956e-10   4.969e-10    -9.305    -9.304     0.001     68.87
 Ca            3.932e-03
    Ca+2            3.742e-03   2.455e-03    -2.427    -2.610    -0.183    -17.91
    CaCO3           1.191e-04   1.194e-04    -3.924    -3.923     0.001    -14.60
-   CaHCO3+         7.058e-05   6.365e-05    -4.151    -4.196    -0.045    122.69
+   CaHCO3+         7.058e-05   6.365e-05    -4.151    -4.196    -0.045      9.73
    CaOH+           4.173e-08   3.742e-08    -7.380    -7.427    -0.047     (0)  
 H(0)          1.674e-27
    H2              8.369e-28   8.391e-28   -27.077   -27.076     0.001     28.61
@@ -208,8 +208,8 @@ CO2(g)           -0.01    -1.48     -1.47    1.000e+01   9.961e+00  -3.875e-02
                                        pH  =   6.058      Charge balance
                                        pe  =  11.902      Adjusted to redox equilibrium
       Specific Conductance (µS/cm,  25°C)  = 1684
-                          Density (g/cm³)  =   0.99860
-                               Volume (L)  =   1.00434
+                          Density (g/cm³)  =   0.99865
+                               Volume (L)  =   1.00430
                         Viscosity (mPa s)  =   0.92188
                         Activity of water  =   0.999
                  Ionic strength (mol/kgw)  =   2.900e-02
@@ -236,13 +236,13 @@ C(-4)         0.000e+00
 C(4)          5.262e-02
    CO2             3.273e-02   3.287e-02    -1.485    -1.483     0.002     34.43
    HCO3-           1.946e-02   1.669e-02    -1.711    -1.778    -0.067     24.73
-   CaHCO3+         3.858e-04   3.321e-04    -3.414    -3.479    -0.065    122.73
+   CaHCO3+         3.858e-04   3.321e-04    -3.414    -3.479    -0.065      9.76
    (CO2)2          1.970e-05   1.984e-05    -4.705    -4.703     0.003     68.87
    CaCO3           7.698e-06   7.750e-06    -5.114    -5.111     0.003    -14.60
    CO3-2           1.652e-06   8.940e-07    -5.782    -6.049    -0.267     -3.39
 Ca            9.930e-03
    Ca+2            9.536e-03   5.160e-03    -2.021    -2.287    -0.267    -17.74
-   CaHCO3+         3.858e-04   3.321e-04    -3.414    -3.479    -0.065    122.73
+   CaHCO3+         3.858e-04   3.321e-04    -3.414    -3.479    -0.065      9.76
    CaCO3           7.698e-06   7.750e-06    -5.114    -5.111     0.003    -14.60
    CaOH+           1.148e-09   9.773e-10    -8.940    -9.010    -0.070     (0)  
 H(0)          1.692e-39
diff --git a/ex14.out b/ex14.out
index 7880b9ae..2331707f 100644
--- a/ex14.out
+++ b/ex14.out
@@ -89,9 +89,9 @@ Initial solution 1.	Brine
 
                                        pH  =   5.713    
                                        pe  =  14.962      Equilibrium with O2(g)
-      Specific Conductance (µS/cm,  25°C)  = 242995
-                          Density (g/cm³)  =   1.21629
-                               Volume (L)  =   1.13700
+      Specific Conductance (µS/cm,  25°C)  = 243037
+                          Density (g/cm³)  =   1.21639
+                               Volume (L)  =   1.13690
                         Viscosity (mPa s)  =   1.95446
                         Activity of water  =   0.785
                  Ionic strength (mol/kgw)  =   7.270e+00
@@ -122,7 +122,7 @@ C(-4)         0.000e+00
    CH4             0.000e+00   0.000e+00  -144.496  -143.769     0.727     35.46
 C(4)          3.960e-03
    MgHCO3+         2.344e-03   1.167e-03    -2.630    -2.933    -0.303      6.01
-   CaHCO3+         8.690e-04   5.263e-04    -3.061    -3.279    -0.218    123.05
+   CaHCO3+         8.690e-04   5.263e-04    -3.061    -3.279    -0.218     10.08
    CO2             3.518e-04   1.062e-03    -3.454    -2.974     0.480     34.43
    HCO3-           3.309e-04   1.914e-04    -3.480    -3.718    -0.238     37.32
    NaHCO3          6.284e-05   1.787e-03    -4.202    -2.748     1.454     31.73
@@ -132,7 +132,7 @@ C(4)          3.960e-03
    (CO2)2          3.882e-09   2.070e-08    -8.411    -7.684     0.727     68.87
 Ca            4.655e-01
    Ca+2            4.643e-01   7.129e-01    -0.333    -0.147     0.186    -13.79
-   CaHCO3+         8.690e-04   5.263e-04    -3.061    -3.279    -0.218    123.05
+   CaHCO3+         8.690e-04   5.263e-04    -3.061    -3.279    -0.218     10.08
    CaSO4           3.227e-04   1.721e-03    -3.491    -2.764     0.727      7.50
    CaCO3           1.041e-06   5.551e-06    -5.983    -5.256     0.727    -14.60
    CaOH+           8.717e-09   4.794e-08    -8.060    -7.319     0.740     (0)  
@@ -249,9 +249,9 @@ Dolomite          0.00   -17.08    -17.08    1.600e+00   1.597e+00  -3.272e-03
 
                                        pH  =   5.720      Charge balance
                                        pe  =  14.955      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  25°C)  = 242932
-                          Density (g/cm³)  =   1.21626
-                               Volume (L)  =   1.13699
+      Specific Conductance (µS/cm,  25°C)  = 242973
+                          Density (g/cm³)  =   1.21636
+                               Volume (L)  =   1.13689
                         Viscosity (mPa s)  =   1.95495
                         Activity of water  =   0.785
                  Ionic strength (mol/kgw)  =   7.270e+00
@@ -282,7 +282,7 @@ C(-4)         0.000e+00
    CH4             0.000e+00   0.000e+00  -144.506  -143.780     0.727     35.46
 C(4)          3.968e-03
    MgHCO3+         2.375e-03   1.183e-03    -2.624    -2.927    -0.303      6.01
-   CaHCO3+         8.569e-04   5.189e-04    -3.067    -3.285    -0.218    123.05
+   CaHCO3+         8.569e-04   5.189e-04    -3.067    -3.285    -0.218     10.08
    CO2             3.437e-04   1.038e-03    -3.464    -2.984     0.480     34.43
    HCO3-           3.286e-04   1.901e-04    -3.483    -3.721    -0.238     37.32
    NaHCO3          6.240e-05   1.775e-03    -4.205    -2.751     1.454     31.73
@@ -292,7 +292,7 @@ C(4)          3.968e-03
    (CO2)2          3.706e-09   1.976e-08    -8.431    -7.704     0.727     68.87
 Ca            4.622e-01
    Ca+2            4.611e-01   7.079e-01    -0.336    -0.150     0.186    -13.79
-   CaHCO3+         8.569e-04   5.189e-04    -3.067    -3.285    -0.218    123.05
+   CaHCO3+         8.569e-04   5.189e-04    -3.067    -3.285    -0.218     10.08
    CaSO4           3.205e-04   1.709e-03    -3.494    -2.767     0.727      7.50
    CaCO3           1.043e-06   5.563e-06    -5.982    -5.255     0.727    -14.60
    CaOH+           8.798e-09   4.838e-08    -8.056    -7.315     0.740     (0)  
@@ -492,7 +492,7 @@ C(-4)         0.000e+00
 C(4)          1.096e-05
    CO2             1.076e-05   1.076e-05    -4.968    -4.968     0.000     34.43
    HCO3-           1.975e-07   1.906e-07    -6.704    -6.720    -0.016     24.58
-   CaHCO3+         1.228e-10   1.185e-10    -9.911    -9.926    -0.015    122.64
+   CaHCO3+         1.228e-10   1.185e-10    -9.911    -9.926    -0.015      9.67
    MgHCO3+         6.872e-11   6.627e-11   -10.163   -10.179    -0.016      5.48
    NaHCO3          1.957e-11   1.958e-11   -10.708   -10.708     0.000     31.73
    (CO2)2          2.126e-12   2.127e-12   -11.672   -11.672     0.000     68.87
@@ -503,7 +503,7 @@ Ca            1.916e-04
    Ca+2            1.860e-04   1.612e-04    -3.731    -3.793    -0.062    -18.14
    CaSO4           5.634e-06   5.635e-06    -5.249    -5.249     0.000      7.50
    CaHSO4+         9.648e-10   9.304e-10    -9.016    -9.031    -0.016     (0)  
-   CaHCO3+         1.228e-10   1.185e-10    -9.911    -9.926    -0.015    122.64
+   CaHCO3+         1.228e-10   1.185e-10    -9.911    -9.926    -0.015      9.67
    CaOH+           1.104e-12   1.065e-12   -11.957   -11.973    -0.016     (0)  
    CaCO3           9.632e-14   9.634e-14   -13.016   -13.016     0.000    -14.60
 Cl            1.337e-04
@@ -627,7 +627,7 @@ C(4)          7.051e-03
    HCO3-           5.875e-03   5.326e-03    -2.231    -2.274    -0.043     24.65
    CO2             1.074e-03   1.076e-03    -2.969    -2.968     0.001     34.43
    MgHCO3+         6.178e-05   5.578e-05    -4.209    -4.254    -0.044      5.53
-   CaHCO3+         2.695e-05   2.447e-05    -4.569    -4.611    -0.042    122.69
+   CaHCO3+         2.695e-05   2.447e-05    -4.569    -4.611    -0.042      9.72
    CaCO3           5.551e-06   5.563e-06    -5.256    -5.255     0.001    -14.60
    CO3-2           4.119e-06   2.780e-06    -5.385    -5.556    -0.171     -3.67
    MgCO3           2.369e-06   2.375e-06    -5.625    -5.624     0.001    -17.09
@@ -635,7 +635,7 @@ C(4)          7.051e-03
    (CO2)2          2.120e-08   2.125e-08    -7.674    -7.673     0.001     68.87
 Ca            1.824e-03
    Ca+2            1.766e-03   1.191e-03    -2.753    -2.924    -0.171    -17.93
-   CaHCO3+         2.695e-05   2.447e-05    -4.569    -4.611    -0.042    122.69
+   CaHCO3+         2.695e-05   2.447e-05    -4.569    -4.611    -0.042      9.72
    CaSO4           2.566e-05   2.572e-05    -4.591    -4.590     0.001      7.50
    CaCO3           5.551e-06   5.563e-06    -5.256    -5.255     0.001    -14.60
    CaOH+           2.435e-09   2.200e-09    -8.613    -8.658    -0.044     (0)  
@@ -1031,7 +1031,7 @@ C(4)          7.050e-03
    HCO3-           5.873e-03   5.324e-03    -2.231    -2.274    -0.043     24.65
    CO2             1.075e-03   1.077e-03    -2.969    -2.968     0.001     34.43
    MgHCO3+         6.263e-05   5.655e-05    -4.203    -4.248    -0.044      5.53
-   CaHCO3+         2.664e-05   2.418e-05    -4.574    -4.616    -0.042    122.69
+   CaHCO3+         2.664e-05   2.418e-05    -4.574    -4.616    -0.042      9.72
    CaCO3           5.481e-06   5.493e-06    -5.261    -5.260     0.001    -14.60
    CO3-2           4.113e-06   2.776e-06    -5.386    -5.557    -0.171     -3.67
    MgCO3           2.400e-06   2.405e-06    -5.620    -5.619     0.001    -17.09
@@ -1039,7 +1039,7 @@ C(4)          7.050e-03
    (CO2)2          2.123e-08   2.128e-08    -7.673    -7.672     0.001     68.87
 Ca            1.803e-03
    Ca+2            1.746e-03   1.178e-03    -2.758    -2.929    -0.171    -17.93
-   CaHCO3+         2.664e-05   2.418e-05    -4.574    -4.616    -0.042    122.69
+   CaHCO3+         2.664e-05   2.418e-05    -4.574    -4.616    -0.042      9.72
    CaSO4           2.536e-05   2.542e-05    -4.596    -4.595     0.001      7.50
    CaCO3           5.481e-06   5.493e-06    -5.261    -5.260     0.001    -14.60
    CaOH+           2.405e-09   2.173e-09    -8.619    -8.663    -0.044     (0)  
diff --git a/ex16.out b/ex16.out
index be43be0f..eceb8f1a 100644
--- a/ex16.out
+++ b/ex16.out
@@ -108,7 +108,7 @@ C(4)          7.828e-04
    CO2             4.542e-04   4.543e-04    -3.343    -3.343     0.000     34.43
    HCO3-           3.283e-04   3.202e-04    -3.484    -3.495    -0.011     24.57
    MgHCO3+         1.003e-07   9.784e-08    -6.999    -7.009    -0.011      5.47
-   CaHCO3+         8.916e-08   8.698e-08    -7.050    -7.061    -0.011    122.63
+   CaHCO3+         8.916e-08   8.698e-08    -7.050    -7.061    -0.011      9.66
    NaHCO3          3.643e-08   3.643e-08    -7.439    -7.438     0.000     31.73
    CO3-2           2.629e-08   2.380e-08    -7.580    -7.623    -0.043     -3.97
    KHCO3           3.904e-09   3.904e-09    -8.408    -8.408     0.000     41.03
@@ -118,7 +118,7 @@ C(4)          7.828e-04
 Ca            7.800e-05
    Ca+2            7.780e-05   7.042e-05    -4.109    -4.152    -0.043    -18.17
    CaSO4           1.111e-07   1.111e-07    -6.954    -6.954     0.000      7.50
-   CaHCO3+         8.916e-08   8.698e-08    -7.050    -7.061    -0.011    122.63
+   CaHCO3+         8.916e-08   8.698e-08    -7.050    -7.061    -0.011      9.66
    CaCO3           2.815e-09   2.815e-09    -8.550    -8.550     0.000    -14.60
    CaOH+           1.899e-11   1.852e-11   -10.721   -10.732    -0.011     (0)  
    CaHSO4+         4.725e-13   4.608e-13   -12.326   -12.337    -0.011     (0)  
@@ -236,7 +236,7 @@ Initial solution 2.
 C(4)          1.200e-03
    HCO3-           8.924e-04   8.574e-04    -3.049    -3.067    -0.017     24.58
    CO2             3.055e-04   3.055e-04    -3.515    -3.515     0.000     34.43
-   CaHCO3+         7.574e-07   7.279e-07    -6.121    -6.138    -0.017    122.64
+   CaHCO3+         7.574e-07   7.279e-07    -6.121    -6.138    -0.017      9.67
    MgHCO3+         6.241e-07   5.992e-07    -6.205    -6.222    -0.018      5.48
    CO3-2           2.978e-07   2.537e-07    -6.526    -6.596    -0.070     -3.92
    NaHCO3          1.855e-07   1.856e-07    -6.732    -6.731     0.000     31.73
@@ -247,7 +247,7 @@ C(4)          1.200e-03
 Ca            2.600e-04
    Ca+2            2.584e-04   2.201e-04    -3.588    -3.657    -0.070    -18.13
    CaSO4           7.926e-07   7.928e-07    -6.101    -6.101     0.000      7.50
-   CaHCO3+         7.574e-07   7.279e-07    -6.121    -6.138    -0.017    122.64
+   CaHCO3+         7.574e-07   7.279e-07    -6.121    -6.138    -0.017      9.67
    CaCO3           9.377e-08   9.380e-08    -7.028    -7.028     0.000    -14.60
    CaOH+           2.400e-10   2.305e-10    -9.620    -9.637    -0.018     (0)  
    CaHSO4+         8.602e-13   8.260e-13   -12.065   -12.083    -0.018     (0)  
diff --git a/ex18.out b/ex18.out
index a049fc33..5237ebd3 100644
--- a/ex18.out
+++ b/ex18.out
@@ -147,7 +147,7 @@ C(4)          4.300e-03
    HCO3-           3.951e-03   3.642e-03    -2.403    -2.439    -0.035     22.89
    CO2             2.987e-04   2.990e-04    -3.525    -3.524     0.000     33.66
    MgHCO3+         3.108e-05   2.857e-05    -4.508    -4.544    -0.037      4.93
-   CaHCO3+         6.407e-06   5.913e-06    -5.193    -5.228    -0.035    121.93
+   CaHCO3+         6.407e-06   5.913e-06    -5.193    -5.228    -0.035      8.96
    CO3-2           5.802e-06   4.190e-06    -5.236    -5.378    -0.141     -6.10
    CaCO3           4.848e-06   4.855e-06    -5.314    -5.314     0.001    -14.66
    MgCO3           2.214e-06   2.217e-06    -5.655    -5.654     0.001    -17.07
@@ -159,7 +159,7 @@ C(4)          4.300e-03
 Ca            1.200e-03
    Ca+2            1.176e-03   8.486e-04    -2.930    -3.071    -0.142    -18.31
    CaSO4           1.298e-05   1.300e-05    -4.887    -4.886     0.001      6.78
-   CaHCO3+         6.407e-06   5.913e-06    -5.193    -5.228    -0.035    121.93
+   CaHCO3+         6.407e-06   5.913e-06    -5.193    -5.228    -0.035      8.96
    CaCO3           4.848e-06   4.855e-06    -5.314    -5.314     0.001    -14.66
    CaOH+           5.433e-09   4.996e-09    -8.265    -8.301    -0.036     (0)  
    CaHSO4+         2.170e-12   1.995e-12   -11.664   -11.700    -0.036     (0)  
@@ -257,8 +257,8 @@ Initial solution 2.	Mysse
                                        pH  =   6.610    
                                        pe  =   0.000    
       Specific Conductance (µS/cm,  63°C)  = 10503
-                          Density (g/cm³)  =   0.98520
-                               Volume (L)  =   1.01942
+                          Density (g/cm³)  =   0.98523
+                               Volume (L)  =   1.01939
                         Viscosity (mPa s)  =   0.45647
                         Activity of water  =   0.999
                  Ionic strength (mol/kgw)  =   7.101e-02
@@ -289,7 +289,7 @@ Initial solution 2.	Mysse
 C(4)          6.870e-03
    HCO3-           4.575e-03   3.644e-03    -2.340    -2.438    -0.099     25.86
    CO2             1.746e-03   1.765e-03    -2.758    -2.753     0.005     36.36
-   CaHCO3+         2.772e-04   2.226e-04    -3.557    -3.653    -0.095    123.62
+   CaHCO3+         2.772e-04   2.226e-04    -3.557    -3.653    -0.095     10.66
    NaHCO3          1.844e-04   1.905e-04    -3.734    -3.720     0.014     31.20
    MgHCO3+         6.093e-05   4.753e-05    -4.215    -4.323    -0.108      6.10
    CaCO3           1.656e-05   1.683e-05    -4.781    -4.774     0.007    -14.51
@@ -302,7 +302,7 @@ C(4)          6.870e-03
 Ca            1.128e-02
    Ca+2            7.821e-03   3.163e-03    -2.107    -2.500    -0.393    -17.58
    CaSO4           3.165e-03   3.217e-03    -2.500    -2.492     0.007      8.42
-   CaHCO3+         2.772e-04   2.226e-04    -3.557    -3.653    -0.095    123.62
+   CaHCO3+         2.772e-04   2.226e-04    -3.557    -3.653    -0.095     10.66
    CaCO3           1.656e-05   1.683e-05    -4.781    -4.774     0.007    -14.51
    CaHSO4+         1.307e-08   1.029e-08    -7.884    -7.988    -0.104     (0)  
    CaOH+           2.712e-09   2.135e-09    -8.567    -8.671    -0.104     (0)  
diff --git a/ex21.out b/ex21.out
index 26fac9cb..61315161 100644
--- a/ex21.out
+++ b/ex21.out
@@ -438,7 +438,7 @@ WARNING: USER_PUNCH: Headings count does not match number of calls to PUNCH.
                                        pe  =  13.120      Equilibrium with O2(g)
       Specific Conductance (µS/cm,  23°C)  = 29069
                           Density (g/cm³)  =   1.01168
-                               Volume (L)  =   0.20147
+                               Volume (L)  =   0.20146
                         Viscosity (mPa s)  =   0.96932
                         Activity of water  =   0.990
                  Ionic strength (mol/kgw)  =   3.633e-01
@@ -465,7 +465,7 @@ C(4)          4.811e-04
    NaHCO3          3.292e-05   3.892e-05    -4.483    -4.410     0.073     31.75
    MgHCO3+         2.266e-05   1.528e-05    -4.645    -4.816    -0.171      5.70
    CO2             1.541e-05   1.628e-05    -4.812    -4.788     0.024     34.33
-   CaHCO3+         9.133e-06   6.615e-06    -5.039    -5.179    -0.140    122.80
+   CaHCO3+         9.133e-06   6.615e-06    -5.039    -5.179    -0.140      9.83
    CaCO3           4.998e-06   5.434e-06    -5.301    -5.265     0.036    -14.61
    MgCO3           2.008e-06   2.184e-06    -5.697    -5.661     0.036    -17.09
    CO3-2           1.949e-06   4.981e-07    -5.710    -6.303    -0.593     -1.75
@@ -476,7 +476,7 @@ C(4)          4.811e-04
 Ca            2.580e-02
    Ca+2            2.429e-02   6.749e-03    -1.615    -2.171    -0.556    -17.03
    CaSO4           1.496e-03   1.626e-03    -2.825    -2.789     0.036      7.42
-   CaHCO3+         9.133e-06   6.615e-06    -5.039    -5.179    -0.140    122.80
+   CaHCO3+         9.133e-06   6.615e-06    -5.039    -5.179    -0.140      9.83
    CaCO3           4.998e-06   5.434e-06    -5.301    -5.265     0.036    -14.61
    CaOH+           6.034e-08   4.414e-08    -7.219    -7.355    -0.136     (0)  
    CaHSO4+         3.568e-10   2.610e-10    -9.448    -9.583    -0.136     (0)  
@@ -515,7 +515,7 @@ S(6)          1.410e-02
    HSO4-           4.398e-09   3.217e-09    -8.357    -8.493    -0.136     40.64
    CaHSO4+         3.568e-10   2.610e-10    -9.448    -9.583    -0.136     (0)  
 Sr            5.050e-04
-   Sr+2            4.726e-04   1.312e-04    -3.325    -3.882    -0.557    -16.74
+   Sr+2            4.726e-04   1.312e-04    -3.325    -3.882    -0.557    -16.75
    SrSO4           3.160e-05   3.436e-05    -4.500    -4.464     0.036     24.16
    SrHCO3+         7.330e-07   5.211e-07    -6.135    -6.283    -0.148     (0)  
    SrCO3           3.617e-08   3.932e-08    -7.442    -7.405     0.036    -14.14
diff --git a/ex3.out b/ex3.out
index ff959210..ef1a7797 100644
--- a/ex3.out
+++ b/ex3.out
@@ -148,13 +148,13 @@ C(-4)         1.394e-25
 C(4)          3.576e-03
    HCO3-           3.212e-03   2.987e-03    -2.493    -2.525    -0.032     24.62
    CO2             3.400e-04   3.403e-04    -3.469    -3.468     0.000     34.43
-   CaHCO3+         1.483e-05   1.380e-05    -4.829    -4.860    -0.031    122.67
+   CaHCO3+         1.483e-05   1.380e-05    -4.829    -4.860    -0.031      9.70
    CaCO3           5.557e-06   5.563e-06    -5.255    -5.255     0.000    -14.60
    CO3-2           3.697e-06   2.765e-06    -5.432    -5.558    -0.126     -3.79
    (CO2)2          2.123e-09   2.125e-09    -8.673    -8.673     0.000     68.87
 Ca            1.623e-03
    Ca+2            1.602e-03   1.198e-03    -2.795    -2.922    -0.126    -18.02
-   CaHCO3+         1.483e-05   1.380e-05    -4.829    -4.860    -0.031    122.67
+   CaHCO3+         1.483e-05   1.380e-05    -4.829    -4.860    -0.031      9.70
    CaCO3           5.557e-06   5.563e-06    -5.255    -5.255     0.000    -14.60
    CaOH+           4.227e-09   3.923e-09    -8.374    -8.406    -0.032     (0)  
 H(0)          5.084e-15
@@ -261,7 +261,7 @@ C(4)          2.238e-03
    MgCO3           9.524e-05   1.111e-04    -4.021    -3.954     0.067    -17.09
    CO3-2           3.889e-05   8.104e-06    -4.410    -5.091    -0.681     -0.52
    CaCO3           2.908e-05   3.393e-05    -4.536    -4.469     0.067    -14.60
-   CaHCO3+         1.446e-05   1.001e-05    -4.840    -5.000    -0.160    122.92
+   CaHCO3+         1.446e-05   1.001e-05    -4.840    -5.000    -0.160      9.96
    CO2             1.299e-05   1.438e-05    -4.886    -4.842     0.044     34.43
    KHCO3           2.970e-06   3.013e-06    -5.527    -5.521     0.006     41.03
    (CO2)2          3.254e-12   3.798e-12   -11.488   -11.420     0.067     68.87
@@ -269,7 +269,7 @@ Ca            1.066e-02
    Ca+2            9.964e-03   2.493e-03    -2.002    -2.603    -0.602    -16.70
    CaSO4           6.537e-04   7.628e-04    -3.185    -3.118     0.067      7.50
    CaCO3           2.908e-05   3.393e-05    -4.536    -4.469     0.067    -14.60
-   CaHCO3+         1.446e-05   1.001e-05    -4.840    -5.000    -0.160    122.92
+   CaHCO3+         1.446e-05   1.001e-05    -4.840    -5.000    -0.160      9.96
    CaOH+           9.020e-08   6.732e-08    -7.045    -7.172    -0.127     (0)  
    CaHSO4+         4.048e-11   3.021e-11   -10.393   -10.520    -0.127     (0)  
 Cl            5.657e-01
@@ -391,7 +391,7 @@ Mixture 1.
                                        pH  =   7.327      Charge balance
                                        pe  =  10.559      Adjusted to redox equilibrium
       Specific Conductance (µS/cm,  25°C)  = 18310
-                          Density (g/cm³)  =   1.00526
+                          Density (g/cm³)  =   1.00527
                                Volume (L)  =   1.00578
                         Viscosity (mPa s)  =   0.91375
                         Activity of water  =   0.994
@@ -421,7 +421,7 @@ C(4)          3.175e-03
    CO2             2.010e-04   2.074e-04    -3.697    -3.683     0.014     34.43
    NaHCO3          1.640e-04   1.804e-04    -3.785    -3.744     0.041     31.73
    MgHCO3+         1.611e-04   1.153e-04    -3.793    -3.938    -0.145      5.72
-   CaHCO3+         1.284e-05   9.686e-06    -4.892    -5.014    -0.122    122.85
+   CaHCO3+         1.284e-05   9.686e-06    -4.892    -5.014    -0.122      9.88
    MgCO3           8.919e-06   9.354e-06    -5.050    -5.029     0.021    -17.09
    CO3-2           6.313e-06   1.935e-06    -5.200    -5.713    -0.514     -2.19
    CaCO3           4.001e-06   4.196e-06    -5.398    -5.377     0.021    -14.60
@@ -430,7 +430,7 @@ C(4)          3.175e-03
 Ca            4.334e-03
    Ca+2            4.054e-03   1.291e-03    -2.392    -2.889    -0.497    -17.20
    CaSO4           2.639e-04   2.767e-04    -3.579    -3.558     0.021      7.50
-   CaHCO3+         1.284e-05   9.686e-06    -4.892    -5.014    -0.122    122.85
+   CaHCO3+         1.284e-05   9.686e-06    -4.892    -5.014    -0.122      9.88
    CaCO3           4.001e-06   4.196e-06    -5.398    -5.377     0.021    -14.60
    CaOH+           6.063e-09   4.517e-09    -8.217    -8.345    -0.128     (0)  
    CaHSO4+         1.151e-10   8.576e-11    -9.939   -10.067    -0.128     (0)  
@@ -566,7 +566,7 @@ Dolomite          0.00   -17.08    -17.08    1.000e+01   1.001e+01   7.786e-03
                                        pe  =  10.928      Adjusted to redox equilibrium
       Specific Conductance (µS/cm,  25°C)  = 18478
                           Density (g/cm³)  =   1.00533
-                               Volume (L)  =   1.00583
+                               Volume (L)  =   1.00582
                         Viscosity (mPa s)  =   0.91253
                         Activity of water  =   0.994
                  Ionic strength (mol/kgw)  =   2.071e-01
@@ -595,7 +595,7 @@ C(4)          3.016e-03
    CO2             3.502e-04   3.614e-04    -3.456    -3.442     0.014     34.43
    NaHCO3          1.500e-04   1.650e-04    -3.824    -3.782     0.041     31.73
    MgHCO3+         7.783e-05   5.571e-05    -4.109    -4.254    -0.145      5.72
-   CaHCO3+         3.239e-05   2.444e-05    -4.490    -4.612    -0.122    122.85
+   CaHCO3+         3.239e-05   2.444e-05    -4.490    -4.612    -0.122      9.88
    CaCO3           5.304e-06   5.563e-06    -5.275    -5.255     0.021    -14.60
    CO3-2           3.038e-06   9.308e-07    -5.517    -6.031    -0.514     -2.19
    MgCO3           2.264e-06   2.375e-06    -5.645    -5.624     0.021    -17.09
@@ -604,7 +604,7 @@ C(4)          3.016e-03
 Ca            1.196e-02
    Ca+2            1.118e-02   3.558e-03    -1.952    -2.449    -0.497    -17.20
    CaSO4           7.475e-04   7.840e-04    -3.126    -3.106     0.021      7.50
-   CaHCO3+         3.239e-05   2.444e-05    -4.490    -4.612    -0.122    122.85
+   CaHCO3+         3.239e-05   2.444e-05    -4.490    -4.612    -0.122      9.88
    CaCO3           5.304e-06   5.563e-06    -5.275    -5.255     0.021    -14.60
    CaOH+           8.781e-09   6.542e-09    -8.056    -8.184    -0.128     (0)  
    CaHSO4+         6.206e-10   4.624e-10    -9.207    -9.335    -0.128     (0)  
@@ -767,7 +767,7 @@ C(4)          3.221e-03
    NaHCO3          1.684e-04   1.852e-04    -3.774    -3.732     0.041     31.73
    MgHCO3+         1.653e-04   1.183e-04    -3.782    -3.927    -0.145      5.72
    CO2             1.615e-04   1.666e-04    -3.792    -3.778     0.014     34.43
-   CaHCO3+         1.332e-05   1.005e-05    -4.876    -4.998    -0.122    122.85
+   CaHCO3+         1.332e-05   1.005e-05    -4.876    -4.998    -0.122      9.88
    MgCO3           1.170e-05   1.227e-05    -4.932    -4.911     0.021    -17.09
    CO3-2           8.287e-06   2.540e-06    -5.082    -5.595    -0.514     -2.19
    CaCO3           5.304e-06   5.563e-06    -5.275    -5.255     0.021    -14.60
@@ -776,7 +776,7 @@ C(4)          3.221e-03
 Ca            4.380e-03
    Ca+2            4.095e-03   1.304e-03    -2.388    -2.885    -0.497    -17.20
    CaSO4           2.664e-04   2.794e-04    -3.574    -3.554     0.021      7.50
-   CaHCO3+         1.332e-05   1.005e-05    -4.876    -4.998    -0.122    122.85
+   CaHCO3+         1.332e-05   1.005e-05    -4.876    -4.998    -0.122      9.88
    CaCO3           5.304e-06   5.563e-06    -5.275    -5.255     0.021    -14.60
    CaOH+           7.828e-09   5.832e-09    -8.106    -8.234    -0.128     (0)  
    CaHSO4+         9.093e-11   6.775e-11   -10.041   -10.169    -0.128     (0)  
diff --git a/ex4.out b/ex4.out
index 274885d9..d9683df9 100644
--- a/ex4.out
+++ b/ex4.out
@@ -103,7 +103,7 @@ Initial solution 1.	Precipitation from Central Oklahoma
 C(4)          1.091e-05
    CO2             1.076e-05   1.076e-05    -4.968    -4.968     0.000     34.43
    HCO3-           1.530e-07   1.513e-07    -6.815    -6.820    -0.005     24.56
-   CaHCO3+         5.402e-12   5.344e-12   -11.267   -11.272    -0.005    122.62
+   CaHCO3+         5.402e-12   5.344e-12   -11.267   -11.272    -0.005      9.65
    MgHCO3+         3.022e-12   2.989e-12   -11.520   -11.524    -0.005      5.46
    (CO2)2          2.125e-12   2.125e-12   -11.673   -11.673     0.000     68.87
    NaHCO3          7.995e-13   7.995e-13   -12.097   -12.097     0.000     31.73
@@ -114,7 +114,7 @@ C(4)          1.091e-05
 Ca            9.581e-06
    Ca+2            9.560e-06   9.153e-06    -5.020    -5.038    -0.019    -18.22
    CaSO4           2.098e-08   2.098e-08    -7.678    -7.678     0.000      7.50
-   CaHCO3+         5.402e-12   5.344e-12   -11.267   -11.272    -0.005    122.62
+   CaHCO3+         5.402e-12   5.344e-12   -11.267   -11.272    -0.005      9.65
    CaHSO4+         4.408e-12   4.361e-12   -11.356   -11.360    -0.005     (0)  
    CaOH+           4.856e-14   4.804e-14   -13.314   -13.318    -0.005     (0)  
    CaCO3           3.451e-15   3.451e-15   -14.462   -14.462     0.000    -14.60
@@ -136,7 +136,7 @@ Mg            1.769e-06
    MgCO3           3.616e-16   3.616e-16   -15.442   -15.442     0.000    -17.09
 N(-3)         1.485e-05
    NH4+            1.485e-05   1.468e-05    -4.828    -4.833    -0.005     17.87
-   NH4SO4-         3.111e-09   3.077e-09    -8.507    -8.512    -0.005    -14.54
+   NH4SO4-         3.118e-09   3.084e-09    -8.506    -8.511    -0.005    -14.54
    NH3             2.646e-10   2.646e-10    -9.577    -9.577     0.000     24.42
 N(5)          1.692e-05
    NO3-            1.692e-05   1.674e-05    -4.772    -4.776    -0.005     29.47
@@ -151,7 +151,7 @@ S(6)          1.353e-05
    HSO4-           4.006e-08   3.963e-08    -7.397    -7.402    -0.005     40.26
    CaSO4           2.098e-08   2.098e-08    -7.678    -7.678     0.000      7.50
    MgSO4           5.696e-09   5.697e-09    -8.244    -8.244     0.000     -7.92
-   NH4SO4-         3.111e-09   3.077e-09    -8.507    -8.512    -0.005    -14.54
+   NH4SO4-         3.118e-09   3.084e-09    -8.506    -8.511    -0.005    -14.54
    NaSO4-          1.286e-09   1.273e-09    -8.891    -8.895    -0.005    -24.48
    KSO4-           1.805e-10   1.786e-10    -9.744    -9.748    -0.005     14.12
    CaHSO4+         4.408e-12   4.361e-12   -11.356   -11.360    -0.005     (0)  
@@ -253,7 +253,7 @@ C(4)          2.182e-04
    CO2             2.180e-04   2.181e-04    -3.661    -3.661     0.000     34.43
    HCO3-           1.425e-07   1.365e-07    -6.846    -6.865    -0.019     24.59
    (CO2)2          8.728e-10   8.731e-10    -9.059    -9.059     0.000     68.87
-   CaHCO3+         8.591e-11   8.233e-11   -10.066   -10.084    -0.019    122.64
+   CaHCO3+         8.591e-11   8.233e-11   -10.066   -10.084    -0.019      9.68
    MgHCO3+         4.754e-11   4.551e-11   -10.323   -10.342    -0.019      5.48
    NaHCO3          1.390e-11   1.391e-11   -10.857   -10.857     0.000     31.73
    KHCO3           1.071e-12   1.071e-12   -11.970   -11.970     0.000     41.03
@@ -264,7 +264,7 @@ Ca            1.916e-04
    Ca+2            1.857e-04   1.564e-04    -3.731    -3.806    -0.075    -18.12
    CaSO4           5.792e-06   5.795e-06    -5.237    -5.237     0.000      7.50
    CaHSO4+         2.828e-08   2.707e-08    -7.549    -7.568    -0.019     (0)  
-   CaHCO3+         8.591e-11   8.233e-11   -10.066   -10.084    -0.019    122.64
+   CaHCO3+         8.591e-11   8.233e-11   -10.066   -10.084    -0.019      9.68
    CaOH+           3.814e-14   3.651e-14   -13.419   -13.438    -0.019     (0)  
    CaCO3           2.365e-15   2.366e-15   -14.626   -14.626     0.000    -14.60
 Cl            1.331e-04
@@ -285,7 +285,7 @@ Mg            3.536e-05
    MgCO3           2.448e-16   2.449e-16   -15.611   -15.611     0.000    -17.09
 N(-3)         0.000e+00
    NH4+            0.000e+00   0.000e+00   -48.437   -48.457    -0.019     17.90
-   NH4SO4-         0.000e+00   0.000e+00   -50.907   -50.927    -0.019     -5.79
+   NH4SO4-         0.000e+00   0.000e+00   -50.906   -50.926    -0.019     -5.79
    NH3             0.000e+00   0.000e+00   -54.553   -54.553     0.000     24.42
 N(0)          4.751e-04
    N2              2.375e-04   2.376e-04    -3.624    -3.624     0.000     29.29
@@ -313,7 +313,7 @@ S(6)          2.706e-04
    KSO4-           5.808e-08   5.568e-08    -7.236    -7.254    -0.018     14.15
    CaHSO4+         2.828e-08   2.707e-08    -7.549    -7.568    -0.019     (0)  
    Mg(SO4)2-2      1.263e-09   1.067e-09    -8.899    -8.972    -0.073     -2.63
-   NH4SO4-         0.000e+00   0.000e+00   -50.907   -50.927    -0.019     -5.79
+   NH4SO4-         0.000e+00   0.000e+00   -50.906   -50.926    -0.019     -5.79
 
 ------------------------------Saturation indices-------------------------------
 
@@ -423,7 +423,7 @@ C(4)          2.182e-04
    CO2             2.180e-04   2.181e-04    -3.661    -3.661     0.000     34.43
    HCO3-           1.425e-07   1.365e-07    -6.846    -6.865    -0.019     24.59
    (CO2)2          8.728e-10   8.731e-10    -9.059    -9.059     0.000     68.87
-   CaHCO3+         8.591e-11   8.233e-11   -10.066   -10.084    -0.019    122.64
+   CaHCO3+         8.591e-11   8.233e-11   -10.066   -10.084    -0.019      9.68
    MgHCO3+         4.754e-11   4.551e-11   -10.323   -10.342    -0.019      5.48
    NaHCO3          1.390e-11   1.391e-11   -10.857   -10.857     0.000     31.73
    KHCO3           1.071e-12   1.071e-12   -11.970   -11.970     0.000     41.03
@@ -434,7 +434,7 @@ Ca            1.916e-04
    Ca+2            1.857e-04   1.564e-04    -3.731    -3.806    -0.075    -18.12
    CaSO4           5.792e-06   5.795e-06    -5.237    -5.237     0.000      7.50
    CaHSO4+         2.828e-08   2.707e-08    -7.549    -7.568    -0.019     (0)  
-   CaHCO3+         8.591e-11   8.233e-11   -10.066   -10.084    -0.019    122.64
+   CaHCO3+         8.591e-11   8.233e-11   -10.066   -10.084    -0.019      9.68
    CaOH+           3.814e-14   3.651e-14   -13.419   -13.438    -0.019     (0)  
    CaCO3           2.365e-15   2.366e-15   -14.626   -14.626     0.000    -14.60
 Cl            1.331e-04
@@ -455,7 +455,7 @@ Mg            3.536e-05
    MgCO3           2.448e-16   2.449e-16   -15.611   -15.611     0.000    -17.09
 N(-3)         0.000e+00
    NH4+            0.000e+00   0.000e+00   -48.437   -48.457    -0.019     17.90
-   NH4SO4-         0.000e+00   0.000e+00   -50.907   -50.927    -0.019     -5.79
+   NH4SO4-         0.000e+00   0.000e+00   -50.906   -50.926    -0.019     -5.79
    NH3             0.000e+00   0.000e+00   -54.553   -54.553     0.000     24.42
 N(0)          4.751e-04
    N2              2.375e-04   2.376e-04    -3.624    -3.624     0.000     29.29
@@ -483,7 +483,7 @@ S(6)          2.706e-04
    KSO4-           5.808e-08   5.568e-08    -7.236    -7.254    -0.018     14.15
    CaHSO4+         2.828e-08   2.707e-08    -7.549    -7.568    -0.019     (0)  
    Mg(SO4)2-2      1.263e-09   1.067e-09    -8.899    -8.972    -0.073     -2.63
-   NH4SO4-         0.000e+00   0.000e+00   -50.907   -50.927    -0.019     -5.79
+   NH4SO4-         0.000e+00   0.000e+00   -50.906   -50.926    -0.019     -5.79
 
 ------------------------------Saturation indices-------------------------------
 
diff --git a/ex5.out b/ex5.out
index c19862ef..1bdef19e 100644
--- a/ex5.out
+++ b/ex5.out
@@ -194,14 +194,14 @@ C(4)          9.756e-04
    CO2             1.076e-05   1.076e-05    -4.968    -4.968     0.000     34.43
    CO3-2           9.583e-06   8.099e-06    -5.019    -5.092    -0.073     -3.91
    CaCO3           5.561e-06   5.563e-06    -5.255    -5.255     0.000    -14.60
-   CaHCO3+         1.495e-06   1.434e-06    -5.825    -5.843    -0.018    122.64
+   CaHCO3+         1.495e-06   1.434e-06    -5.825    -5.843    -0.018      9.67
    FeCO3           2.597e-09   2.598e-09    -8.585    -8.585     0.000     (0)  
    FeHCO3+         1.269e-09   1.216e-09    -8.897    -8.915    -0.019     (0)  
    (CO2)2          2.125e-12   2.125e-12   -11.673   -11.673     0.000     68.87
 Ca            4.910e-04
    Ca+2            4.840e-04   4.089e-04    -3.315    -3.388    -0.073    -18.12
    CaCO3           5.561e-06   5.563e-06    -5.255    -5.255     0.000    -14.60
-   CaHCO3+         1.495e-06   1.434e-06    -5.825    -5.843    -0.018    122.64
+   CaHCO3+         1.495e-06   1.434e-06    -5.825    -5.843    -0.018      9.67
    CaOH+           1.345e-08   1.289e-08    -7.871    -7.890    -0.019     (0)  
    CaSO4           3.487e-09   3.488e-09    -8.458    -8.457     0.000      7.50
    CaHSO4+         1.260e-16   1.207e-16   -15.900   -15.918    -0.019     (0)  
@@ -355,7 +355,7 @@ C(4)          7.789e-04
    CO2             1.075e-05   1.076e-05    -4.968    -4.968     0.000     34.43
    CO3-2           6.329e-06   4.905e-06    -5.199    -5.309    -0.111     -3.82
    CaCO3           5.559e-06   5.563e-06    -5.255    -5.255     0.000    -14.60
-   CaHCO3+         1.962e-06   1.842e-06    -5.707    -5.735    -0.027    122.66
+   CaHCO3+         1.962e-06   1.842e-06    -5.707    -5.735    -0.027      9.69
    NaHCO3          2.864e-07   2.869e-07    -6.543    -6.542     0.001     31.73
    FeCO3           7.348e-10   7.354e-10    -9.134    -9.133     0.000     (0)  
    FeHCO3+         4.720e-10   4.422e-10    -9.326    -9.354    -0.028     (0)  
@@ -364,7 +364,7 @@ Ca            9.242e-04
    Ca+2            8.716e-04   6.752e-04    -3.060    -3.171    -0.111    -18.05
    CaSO4           4.502e-05   4.506e-05    -4.347    -4.346     0.000      7.50
    CaCO3           5.559e-06   5.563e-06    -5.255    -5.255     0.000    -14.60
-   CaHCO3+         1.962e-06   1.842e-06    -5.707    -5.735    -0.027    122.66
+   CaHCO3+         1.962e-06   1.842e-06    -5.707    -5.735    -0.027      9.69
    CaOH+           1.768e-08   1.656e-08    -7.753    -7.781    -0.028     (0)  
    CaHSO4+         2.139e-12   2.003e-12   -11.670   -11.698    -0.028     (0)  
 Cl            5.000e-04
@@ -535,7 +535,7 @@ C(4)          5.312e-04
    HCO3-           5.077e-04   4.556e-04    -3.294    -3.341    -0.047     24.66
    CO2             1.074e-05   1.076e-05    -4.969    -4.968     0.001     34.43
    CaCO3           5.548e-06   5.563e-06    -5.256    -5.255     0.001    -14.60
-   CaHCO3+         3.182e-06   2.861e-06    -5.497    -5.543    -0.046    122.70
+   CaHCO3+         3.182e-06   2.861e-06    -5.497    -5.543    -0.046      9.73
    CO3-2           3.139e-06   2.034e-06    -5.503    -5.692    -0.188     -3.63
    NaHCO3          8.629e-07   8.678e-07    -6.064    -6.062     0.002     31.73
    FeHCO3+         5.724e-10   5.115e-10    -9.242    -9.291    -0.049     (0)  
@@ -545,7 +545,7 @@ Ca            2.932e-03
    Ca+2            2.514e-03   1.628e-03    -2.600    -2.788    -0.189    -17.90
    CaSO4           4.092e-04   4.104e-04    -3.388    -3.387     0.001      7.50
    CaCO3           5.548e-06   5.563e-06    -5.256    -5.255     0.001    -14.60
-   CaHCO3+         3.182e-06   2.861e-06    -5.497    -5.543    -0.046    122.70
+   CaHCO3+         3.182e-06   2.861e-06    -5.497    -5.543    -0.046      9.73
    CaOH+           2.878e-08   2.572e-08    -7.541    -7.590    -0.049     (0)  
    CaHSO4+         3.171e-11   2.833e-11   -10.499   -10.548    -0.049     (0)  
 Cl            2.500e-03
@@ -716,7 +716,7 @@ C(4)          4.402e-04
    HCO3-           4.163e-04   3.623e-04    -3.381    -3.441    -0.060     24.70
    CO2             1.072e-05   1.076e-05    -4.970    -4.968     0.001     34.43
    CaCO3           5.535e-06   5.563e-06    -5.257    -5.255     0.002    -14.60
-   CaHCO3+         4.119e-06   3.596e-06    -5.385    -5.444    -0.059    122.72
+   CaHCO3+         4.119e-06   3.596e-06    -5.385    -5.444    -0.059      9.75
    CO3-2           2.242e-06   1.287e-06    -5.649    -5.890    -0.241     -3.47
    NaHCO3          1.305e-06   1.319e-06    -5.884    -5.880     0.004     31.73
    FeHCO3+         6.547e-10   5.664e-10    -9.184    -9.247    -0.063     (0)  
@@ -726,7 +726,7 @@ Ca            5.553e-03
    Ca+2            4.485e-03   2.573e-03    -2.348    -2.590    -0.241    -17.79
    CaSO4           1.058e-03   1.064e-03    -2.975    -2.973     0.002      7.50
    CaCO3           5.535e-06   5.563e-06    -5.257    -5.255     0.002    -14.60
-   CaHCO3+         4.119e-06   3.596e-06    -5.385    -5.444    -0.059    122.72
+   CaHCO3+         4.119e-06   3.596e-06    -5.385    -5.444    -0.059      9.75
    CaOH+           3.737e-08   3.233e-08    -7.427    -7.490    -0.063     (0)  
    CaHSO4+         1.067e-10   9.230e-11    -9.972   -10.035    -0.063     (0)  
 Cl            5.000e-03
@@ -896,7 +896,7 @@ C(-4)         1.646e-14
 C(4)          3.341e-04
    HCO3-           3.078e-04   2.519e-04    -3.512    -3.599    -0.087     24.82
    CO2             1.066e-05   1.076e-05    -4.972    -4.968     0.004     34.43
-   CaHCO3+         6.277e-06   5.170e-06    -5.202    -5.286    -0.084    122.77
+   CaHCO3+         6.277e-06   5.170e-06    -5.202    -5.286    -0.084      9.80
    CaCO3           5.487e-06   5.563e-06    -5.261    -5.255     0.006    -14.60
    NaHCO3          2.424e-06   2.492e-06    -5.615    -5.603     0.012     31.73
    CO3-2           1.388e-06   6.223e-07    -5.858    -6.206    -0.348     -3.08
@@ -906,7 +906,7 @@ C(4)          3.341e-04
 Ca            1.617e-02
    Ca+2            1.182e-02   5.322e-03    -1.927    -2.274    -0.347    -17.57
    CaSO4           4.337e-03   4.397e-03    -2.363    -2.357     0.006      7.50
-   CaHCO3+         6.277e-06   5.170e-06    -5.202    -5.286    -0.084    122.77
+   CaHCO3+         6.277e-06   5.170e-06    -5.202    -5.286    -0.084      9.80
    CaCO3           5.487e-06   5.563e-06    -5.261    -5.255     0.006    -14.60
    CaOH+           5.734e-08   4.648e-08    -7.242    -7.333    -0.091     (0)  
    CaHSO4+         6.768e-10   5.486e-10    -9.170    -9.261    -0.091     (0)  
@@ -1077,7 +1077,7 @@ C(-4)         1.539e-14
 C(4)          3.317e-04
    HCO3-           3.038e-04   2.448e-04    -3.517    -3.611    -0.094     24.86
    CO2             1.064e-05   1.076e-05    -4.973    -4.968     0.005     34.43
-   CaHCO3+         6.550e-06   5.318e-06    -5.184    -5.274    -0.090    122.78
+   CaHCO3+         6.550e-06   5.318e-06    -5.184    -5.274    -0.090      9.81
    CaCO3           5.469e-06   5.563e-06    -5.262    -5.255     0.007    -14.60
    NaHCO3          3.843e-06   3.977e-06    -5.415    -5.400     0.015     31.73
    CO3-2           1.394e-06   5.880e-07    -5.856    -6.231    -0.375     -2.97
@@ -1087,7 +1087,7 @@ C(4)          3.317e-04
 Ca            1.786e-02
    Ca+2            1.327e-02   5.632e-03    -1.877    -2.249    -0.372    -17.52
    CaSO4           4.585e-03   4.664e-03    -2.339    -2.331     0.007      7.50
-   CaHCO3+         6.550e-06   5.318e-06    -5.184    -5.274    -0.090    122.78
+   CaHCO3+         6.550e-06   5.318e-06    -5.184    -5.274    -0.090      9.81
    CaCO3           5.469e-06   5.563e-06    -5.262    -5.255     0.007    -14.60
    CaOH+           5.990e-08   4.781e-08    -7.223    -7.320    -0.098     (0)  
    CaHSO4+         7.500e-10   5.986e-10    -9.125    -9.223    -0.098     (0)  
diff --git a/ex7.out b/ex7.out
index c2e715a7..710cbcc1 100644
--- a/ex7.out
+++ b/ex7.out
@@ -172,13 +172,13 @@ C(-4)         4.428e-25
 C(4)          5.972e-03
    HCO3-           4.857e-03   4.452e-03    -2.314    -2.351    -0.038     24.63
    CO2             1.075e-03   1.076e-03    -2.969    -2.968     0.000     34.43
-   CaHCO3+         3.189e-05   2.927e-05    -4.496    -4.534    -0.037    122.68
+   CaHCO3+         3.189e-05   2.927e-05    -4.496    -4.534    -0.037      9.71
    CaCO3           5.554e-06   5.563e-06    -5.255    -5.255     0.001    -14.60
    CO3-2           2.752e-06   1.943e-06    -5.560    -5.711    -0.151     -3.73
    (CO2)2          2.121e-08   2.125e-08    -7.673    -7.673     0.001     68.87
 Ca            2.453e-03
    Ca+2            2.415e-03   1.704e-03    -2.617    -2.768    -0.151    -17.97
-   CaHCO3+         3.189e-05   2.927e-05    -4.496    -4.534    -0.037    122.68
+   CaHCO3+         3.189e-05   2.927e-05    -4.496    -4.534    -0.037      9.71
    CaCO3           5.554e-06   5.563e-06    -5.255    -5.255     0.001    -14.60
    CaOH+           2.879e-09   2.632e-09    -8.541    -8.580    -0.039     (0)  
 H(0)          5.087e-15
@@ -296,8 +296,8 @@ Reaction 1.
                                        pH  =   6.829      Charge balance
                                        pe  =  -3.721      Adjusted to redox equilibrium
       Specific Conductance (µS/cm,  25°C)  = 459
-                          Density (g/cm³)  =   0.99737
-                               Volume (L)  =   1.00307
+                          Density (g/cm³)  =   0.99738
+                               Volume (L)  =   1.00306
                         Viscosity (mPa s)  =   0.89504
                         Activity of water  =   1.000
                  Ionic strength (mol/kgw)  =   7.354e-03
@@ -325,14 +325,14 @@ C(-4)         5.001e-04
 C(4)          6.472e-03
    HCO3-           4.931e-03   4.518e-03    -2.307    -2.345    -0.038     24.63
    CO2             1.503e-03   1.504e-03    -2.823    -2.823     0.000     34.43
-   CaHCO3+         3.232e-05   2.966e-05    -4.490    -4.528    -0.037    122.68
-   CaCO3           4.086e-06   4.093e-06    -5.389    -5.388     0.001    -14.60
+   CaHCO3+         3.234e-05   2.967e-05    -4.490    -4.528    -0.037      9.71
+   CaCO3           4.086e-06   4.092e-06    -5.389    -5.388     0.001    -14.60
    CO3-2           2.030e-06   1.431e-06    -5.692    -5.844    -0.152     -3.72
    (CO2)2          4.147e-08   4.154e-08    -7.382    -7.382     0.001     68.87
 Ca            2.453e-03
-   Ca+2            2.417e-03   1.702e-03    -2.617    -2.769    -0.152    -17.97
-   CaHCO3+         3.232e-05   2.966e-05    -4.490    -4.528    -0.037    122.68
-   CaCO3           4.086e-06   4.093e-06    -5.389    -5.388     0.001    -14.60
+   Ca+2            2.416e-03   1.702e-03    -2.617    -2.769    -0.152    -17.97
+   CaHCO3+         3.234e-05   2.967e-05    -4.490    -4.528    -0.037      9.71
+   CaCO3           4.086e-06   4.092e-06    -5.389    -5.388     0.001    -14.60
    CaOH+           2.088e-09   1.908e-09    -8.680    -8.720    -0.039     (0)  
 H(0)          8.575e-10
    H2              4.288e-10   4.295e-10    -9.368    -9.367     0.001     28.61
@@ -431,20 +431,20 @@ C(-4)         1.000e-03
 C(4)          6.972e-03
    HCO3-           5.003e-03   4.582e-03    -2.301    -2.339    -0.038     24.63
    CO2             1.932e-03   1.934e-03    -2.714    -2.714     0.000     34.43
-   CaHCO3+         3.275e-05   3.004e-05    -4.485    -4.522    -0.038    122.68
+   CaHCO3+         3.277e-05   3.005e-05    -4.485    -4.522    -0.038      9.71
    CaCO3           3.265e-06   3.271e-06    -5.486    -5.485     0.001    -14.60
    CO3-2           1.627e-06   1.145e-06    -5.789    -5.941    -0.152     -3.72
    (CO2)2          6.852e-08   6.864e-08    -7.164    -7.163     0.001     68.87
 Ca            2.453e-03
    Ca+2            2.417e-03   1.700e-03    -2.617    -2.770    -0.153    -17.97
-   CaHCO3+         3.275e-05   3.004e-05    -4.485    -4.522    -0.038    122.68
+   CaHCO3+         3.277e-05   3.005e-05    -4.485    -4.522    -0.038      9.71
    CaCO3           3.265e-06   3.271e-06    -5.486    -5.485     0.001    -14.60
    CaOH+           1.646e-09   1.503e-09    -8.784    -8.823    -0.039     (0)  
 H(0)          9.577e-10
    H2              4.789e-10   4.797e-10    -9.320    -9.319     0.001     28.61
 N(-3)         1.398e-04
    NH4+            1.394e-04   1.268e-04    -3.856    -3.897    -0.041     (0)  
-   NH3             3.844e-07   3.850e-07    -6.415    -6.414     0.001     (0)  
+   NH3             3.844e-07   3.850e-07    -6.415    -6.415     0.001     (0)  
 N(0)          2.470e-07
    N2              1.235e-07   1.237e-07    -6.908    -6.908     0.001     29.29
 N(3)          0.000e+00
@@ -520,7 +520,7 @@ Reaction 1.
                            Pressure (atm)  =  1.10
                   Electrical balance (eq)  =  -1.216e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  15
+                               Iterations  =  16
                                   Total H  = 1.110191e+02
                                   Total O  = 5.552361e+01
 
@@ -537,13 +537,13 @@ C(-4)         1.500e-03
 C(4)          7.472e-03
    HCO3-           5.074e-03   4.646e-03    -2.295    -2.333    -0.038     24.63
    CO2             2.361e-03   2.364e-03    -2.627    -2.626     0.000     34.43
-   CaHCO3+         3.317e-05   3.041e-05    -4.479    -4.517    -0.038    122.68
+   CaHCO3+         3.318e-05   3.042e-05    -4.479    -4.517    -0.038      9.71
    CaCO3           2.742e-06   2.747e-06    -5.562    -5.561     0.001    -14.60
    CO3-2           1.370e-06   9.631e-07    -5.863    -6.016    -0.153     -3.72
    (CO2)2          1.024e-07   1.025e-07    -6.990    -6.989     0.001     68.87
 Ca            2.453e-03
    Ca+2            2.417e-03   1.698e-03    -2.617    -2.770    -0.153    -17.97
-   CaHCO3+         3.317e-05   3.041e-05    -4.479    -4.517    -0.038    122.68
+   CaHCO3+         3.318e-05   3.042e-05    -4.479    -4.517    -0.038      9.71
    CaCO3           2.742e-06   2.747e-06    -5.562    -5.561     0.001    -14.60
    CaOH+           1.364e-09   1.245e-09    -8.865    -8.905    -0.039     (0)  
 H(0)          1.008e-09
@@ -657,13 +657,13 @@ C(-4)         1.550e-03
 C(4)          7.935e-03
    HCO3-           5.144e-03   4.708e-03    -2.289    -2.327    -0.038     24.63
    CO2             2.753e-03   2.757e-03    -2.560    -2.560     0.000     34.43
-   CaHCO3+         3.358e-05   3.077e-05    -4.474    -4.512    -0.038    122.68
+   CaHCO3+         3.359e-05   3.079e-05    -4.474    -4.512    -0.038      9.71
    CaCO3           2.411e-06   2.415e-06    -5.618    -5.617     0.001    -14.60
    CO3-2           1.208e-06   8.481e-07    -5.918    -6.072    -0.154     -3.72
    (CO2)2          1.392e-07   1.395e-07    -6.856    -6.855     0.001     68.87
 Ca            2.453e-03
    Ca+2            2.417e-03   1.695e-03    -2.617    -2.771    -0.154    -17.96
-   CaHCO3+         3.358e-05   3.077e-05    -4.474    -4.512    -0.038    122.68
+   CaHCO3+         3.359e-05   3.079e-05    -4.474    -4.512    -0.038      9.71
    CaCO3           2.411e-06   2.415e-06    -5.618    -5.617     0.001    -14.60
    CaOH+           1.184e-09   1.080e-09    -8.927    -8.966    -0.040     (0)  
 H(0)          9.779e-10
@@ -749,7 +749,7 @@ N2(g)             -3.02   9.612e-04  1.000   0.000e+00   2.567e-06   2.567e-06
                                        pe  =  -3.320      Adjusted to redox equilibrium
       Specific Conductance (µS/cm,  25°C)  = 477
                           Density (g/cm³)  =   0.99741
-                               Volume (L)  =   1.00320
+                               Volume (L)  =   1.00319
                         Viscosity (mPa s)  =   0.89735
                         Activity of water  =   1.000
                  Ionic strength (mol/kgw)  =   7.837e-03
@@ -777,13 +777,13 @@ C(-4)         1.483e-03
 C(4)          9.640e-03
    HCO3-           5.419e-03   4.953e-03    -2.266    -2.305    -0.039     24.64
    CO2             4.182e-03   4.187e-03    -2.379    -2.378     0.001     34.43
-   CaHCO3+         3.516e-05   3.219e-05    -4.454    -4.492    -0.038    122.68
+   CaHCO3+         3.518e-05   3.220e-05    -4.454    -4.492    -0.038      9.71
    CaCO3           1.746e-06   1.749e-06    -5.758    -5.757     0.001    -14.60
    CO3-2           8.851e-07   6.179e-07    -6.053    -6.209    -0.156     -3.71
    (CO2)2          3.213e-07   3.218e-07    -6.493    -6.492     0.001     68.87
 Ca            2.453e-03
    Ca+2            2.416e-03   1.685e-03    -2.617    -2.773    -0.156    -17.96
-   CaHCO3+         3.516e-05   3.219e-05    -4.454    -4.492    -0.038    122.68
+   CaHCO3+         3.518e-05   3.220e-05    -4.454    -4.492    -0.038      9.71
    CaCO3           1.746e-06   1.749e-06    -5.758    -5.757     0.001    -14.60
    CaOH+           8.161e-10   7.438e-10    -9.088    -9.129    -0.040     (0)  
 H(0)          8.711e-10
@@ -880,7 +880,7 @@ N2(g)             -2.58   2.636e-03  1.000   0.000e+00   2.006e-05   2.006e-05
                            Pressure (atm)  =  1.10
                   Electrical balance (eq)  =  -1.216e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  22
+                               Iterations  =  23
                                   Total H  = 1.110207e+02
                                   Total O  = 5.553344e+01
 
@@ -897,13 +897,13 @@ C(-4)         1.372e-03
 C(4)          1.249e-02
    CO2             6.509e-03   6.517e-03    -2.187    -2.186     0.001     34.43
    HCO3-           5.940e-03   5.416e-03    -2.226    -2.266    -0.040     24.64
-   CaHCO3+         3.812e-05   3.480e-05    -4.419    -4.458    -0.040    122.68
+   CaHCO3+         3.813e-05   3.482e-05    -4.419    -4.458    -0.040      9.72
    CaCO3           1.327e-06   1.329e-06    -5.877    -5.876     0.001    -14.60
    (CO2)2          7.781e-07   7.796e-07    -6.109    -6.108     0.001     68.87
-   CO3-2           6.869e-07   4.747e-07    -6.163    -6.324    -0.160     -3.70
+   CO3-2           6.868e-07   4.747e-07    -6.163    -6.324    -0.160     -3.70
 Ca            2.453e-03
    Ca+2            2.414e-03   1.667e-03    -2.617    -2.778    -0.161    -17.95
-   CaHCO3+         3.812e-05   3.480e-05    -4.419    -4.458    -0.040    122.68
+   CaHCO3+         3.813e-05   3.482e-05    -4.419    -4.458    -0.040      9.72
    CaCO3           1.327e-06   1.329e-06    -5.877    -5.876     0.001    -14.60
    CaOH+           5.685e-10   5.168e-10    -9.245    -9.287    -0.041     (0)  
 H(0)          7.648e-10
@@ -989,7 +989,7 @@ N2(g)             -2.13   7.467e-03  1.000   0.000e+00   1.430e-04   1.430e-04
                                        pe  =  -3.000      Adjusted to redox equilibrium
       Specific Conductance (µS/cm,  25°C)  = 530
                           Density (g/cm³)  =   0.99754
-                               Volume (L)  =   1.00338
+                               Volume (L)  =   1.00337
                         Viscosity (mPa s)  =   0.90075
                         Activity of water  =   1.000
                  Ionic strength (mol/kgw)  =   9.214e-03
@@ -1009,7 +1009,7 @@ N2(g)             -2.13   7.467e-03  1.000   0.000e+00   1.430e-04   1.430e-04
                                                Log       Log       Log    mole V
    Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
-   H+              7.537e-07   6.903e-07    -6.123    -6.161    -0.038      0.00
+   H+              7.537e-07   6.904e-07    -6.123    -6.161    -0.038      0.00
    OH-             1.622e-08   1.466e-08    -7.790    -7.834    -0.044     -4.04
    H2O             5.551e+01   9.996e-01     1.744    -0.000     0.000     18.07
 C(-4)         1.221e-03
@@ -1017,13 +1017,13 @@ C(-4)         1.221e-03
 C(4)          1.643e-02
    CO2             9.579e-03   9.592e-03    -2.019    -2.018     0.001     34.43
    HCO3-           6.803e-03   6.178e-03    -2.167    -2.209    -0.042     24.64
-   CaHCO3+         4.289e-05   3.901e-05    -4.368    -4.409    -0.041    122.69
+   CaHCO3+         4.291e-05   3.902e-05    -4.367    -4.409    -0.041      9.72
    (CO2)2          1.685e-06   1.689e-06    -5.773    -5.772     0.001     68.87
    CaCO3           1.152e-06   1.155e-06    -5.938    -5.938     0.001    -14.60
    CO3-2           6.171e-07   4.198e-07    -6.210    -6.377    -0.167     -3.68
 Ca            2.453e-03
    Ca+2            2.409e-03   1.638e-03    -2.618    -2.786    -0.168    -17.94
-   CaHCO3+         4.289e-05   3.901e-05    -4.368    -4.409    -0.041    122.69
+   CaHCO3+         4.291e-05   3.902e-05    -4.367    -4.409    -0.041      9.72
    CaCO3           1.152e-06   1.155e-06    -5.938    -5.938     0.001    -14.60
    CaOH+           4.347e-10   3.935e-10    -9.362    -9.405    -0.043     (0)  
 H(0)          6.743e-10
@@ -1093,7 +1093,7 @@ Component         log P           P    phi     Initial       Final       Delta
 CH4(g)            -0.17   6.819e-01  0.998   0.000e+00   3.152e-02   3.152e-02
 CO2(g)            -0.43   3.697e-01  0.994   0.000e+00   1.709e-02   1.709e-02
 H2O(g)            -1.50   3.162e-02  0.993   0.000e+00   1.462e-03   1.462e-03
-N2(g)             -1.77   1.683e-02  1.000   0.000e+00   7.780e-04   7.780e-04
+N2(g)             -1.77   1.683e-02  1.000   0.000e+00   7.779e-04   7.779e-04
 
 -----------------------------Solution composition------------------------------
 
@@ -1137,14 +1137,14 @@ C(-4)         1.071e-03
 C(4)          2.029e-02
    CO2             1.248e-02   1.250e-02    -1.904    -1.903     0.001     34.43
    HCO3-           7.756e-03   7.015e-03    -2.110    -2.154    -0.044     24.65
-   CaHCO3+         4.799e-05   4.348e-05    -4.319    -4.362    -0.043    122.69
+   CaHCO3+         4.801e-05   4.350e-05    -4.319    -4.362    -0.043      9.72
    (CO2)2          2.862e-06   2.869e-06    -5.543    -5.542     0.001     68.87
-   CaCO3           1.119e-06   1.121e-06    -5.951    -5.950     0.001    -14.60
+   CaCO3           1.118e-06   1.121e-06    -5.951    -5.950     0.001    -14.60
    CO3-2           6.204e-07   4.152e-07    -6.207    -6.382    -0.174     -3.66
 Ca            2.453e-03
    Ca+2            2.404e-03   1.608e-03    -2.619    -2.794    -0.175    -17.92
-   CaHCO3+         4.799e-05   4.348e-05    -4.319    -4.362    -0.043    122.69
-   CaCO3           1.119e-06   1.121e-06    -5.951    -5.950     0.001    -14.60
+   CaHCO3+         4.801e-05   4.350e-05    -4.319    -4.362    -0.043      9.72
+   CaCO3           1.118e-06   1.121e-06    -5.951    -5.950     0.001    -14.60
    CaOH+           3.734e-10   3.365e-10    -9.428    -9.473    -0.045     (0)  
 H(0)          6.106e-10
    H2              3.053e-10   3.060e-10    -9.515    -9.514     0.001     28.61
@@ -1228,7 +1228,7 @@ N2(g)             -1.60   2.537e-02  1.001   0.000e+00   2.608e-03   2.608e-03
                                        pH  =   6.071      Charge balance
                                        pe  =  -2.876      Adjusted to redox equilibrium
       Specific Conductance (µS/cm,  25°C)  = 588
-                          Density (g/cm³)  =   0.99767
+                          Density (g/cm³)  =   0.99768
                                Volume (L)  =   1.00356
                         Viscosity (mPa s)  =   0.90362
                         Activity of water  =   0.999
@@ -1257,13 +1257,13 @@ C(-4)         9.699e-04
 C(4)          2.277e-02
    CO2             1.436e-02   1.439e-02    -1.843    -1.842     0.001     34.43
    HCO3-           8.350e-03   7.534e-03    -2.078    -2.123    -0.045     24.65
-   CaHCO3+         5.109e-05   4.618e-05    -4.292    -4.336    -0.044    122.69
+   CaHCO3+         5.112e-05   4.620e-05    -4.291    -4.335    -0.044      9.72
    (CO2)2          3.789e-06   3.799e-06    -5.421    -5.420     0.001     68.87
    CaCO3           1.109e-06   1.112e-06    -5.955    -5.954     0.001    -14.60
    CO3-2           6.280e-07   4.162e-07    -6.202    -6.381    -0.179     -3.65
 Ca            2.453e-03
    Ca+2            2.401e-03   1.590e-03    -2.620    -2.799    -0.179    -17.92
-   CaHCO3+         5.109e-05   4.618e-05    -4.292    -4.336    -0.044    122.69
+   CaHCO3+         5.112e-05   4.620e-05    -4.291    -4.335    -0.044      9.72
    CaCO3           1.109e-06   1.112e-06    -5.955    -5.954     0.001    -14.60
    CaOH+           3.456e-10   3.106e-10    -9.461    -9.508    -0.046     (0)  
 H(0)          5.750e-10
@@ -1349,7 +1349,7 @@ N2(g)             -1.51   3.068e-02  1.001   0.000e+00   6.827e-03   6.827e-03
                                        pe  =  -2.853      Adjusted to redox equilibrium
       Specific Conductance (µS/cm,  25°C)  = 600
                           Density (g/cm³)  =   0.99770
-                               Volume (L)  =   1.00365
+                               Volume (L)  =   1.00364
                         Viscosity (mPa s)  =   0.90420
                         Activity of water  =   0.999
                  Ionic strength (mol/kgw)  =   1.105e-02
@@ -1360,7 +1360,7 @@ N2(g)             -1.51   3.068e-02  1.001   0.000e+00   6.827e-03   6.827e-03
                            Pressure (atm)  =  1.10
                   Electrical balance (eq)  =  -1.216e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  20
+                               Iterations  =  21
                                   Total H  = 1.110340e+02
                                   Total O  = 5.556019e+01
 
@@ -1377,15 +1377,15 @@ C(-4)         9.119e-04
 C(4)          2.415e-02
    CO2             1.543e-02   1.546e-02    -1.812    -1.811     0.001     34.43
    HCO3-           8.653e-03   7.798e-03    -2.063    -2.108    -0.045     24.65
-   CaHCO3+         5.266e-05   4.754e-05    -4.279    -4.323    -0.044    122.69
+   CaHCO3+         5.268e-05   4.756e-05    -4.278    -4.323    -0.044      9.72
    (CO2)2          4.373e-06   4.384e-06    -5.359    -5.358     0.001     68.87
    CaCO3           1.100e-06   1.103e-06    -5.959    -5.958     0.001    -14.60
    CO3-2           6.294e-07   4.151e-07    -6.201    -6.382    -0.181     -3.65
 Ca            2.453e-03
    Ca+2            2.399e-03   1.581e-03    -2.620    -2.801    -0.181    -17.91
-   CaHCO3+         5.266e-05   4.754e-05    -4.279    -4.323    -0.044    122.69
+   CaHCO3+         5.268e-05   4.756e-05    -4.278    -4.323    -0.044      9.72
    CaCO3           1.100e-06   1.103e-06    -5.959    -5.958     0.001    -14.60
-   CaOH+           3.315e-10   2.977e-10    -9.479    -9.526    -0.047     (0)  
+   CaOH+           3.315e-10   2.976e-10    -9.479    -9.526    -0.047     (0)  
 H(0)          5.562e-10
    H2              2.781e-10   2.788e-10    -9.556    -9.555     0.001     28.61
 N(-3)         3.805e-03
@@ -1468,7 +1468,7 @@ N2(g)             -1.48   3.341e-02  1.001   0.000e+00   1.550e-02   1.550e-02
                                        pH  =   6.047      Charge balance
                                        pe  =  -2.841      Adjusted to redox equilibrium
       Specific Conductance (µS/cm,  25°C)  = 605
-                          Density (g/cm³)  =   0.99771
+                          Density (g/cm³)  =   0.99772
                                Volume (L)  =   1.00376
                         Viscosity (mPa s)  =   0.90448
                         Activity of water  =   0.999
@@ -1497,13 +1497,13 @@ C(-4)         8.824e-04
 C(4)          2.483e-02
    CO2             1.597e-02   1.600e-02    -1.797    -1.796     0.001     34.43
    HCO3-           8.795e-03   7.921e-03    -2.056    -2.101    -0.045     24.65
-   CaHCO3+         5.338e-05   4.816e-05    -4.273    -4.317    -0.045    122.69
+   CaHCO3+         5.340e-05   4.818e-05    -4.272    -4.317    -0.045      9.72
    (CO2)2          4.685e-06   4.697e-06    -5.329    -5.328     0.001     68.87
    CaCO3           1.093e-06   1.096e-06    -5.961    -5.960     0.001    -14.60
    CO3-2           6.288e-07   4.138e-07    -6.201    -6.383    -0.182     -3.64
 Ca            2.453e-03
    Ca+2            2.398e-03   1.577e-03    -2.620    -2.802    -0.182    -17.91
-   CaHCO3+         5.338e-05   4.816e-05    -4.273    -4.317    -0.045    122.69
+   CaHCO3+         5.340e-05   4.818e-05    -4.272    -4.317    -0.045      9.72
    CaCO3           1.093e-06   1.096e-06    -5.961    -5.960     0.001    -14.60
    CaOH+           3.247e-10   2.913e-10    -9.489    -9.536    -0.047     (0)  
 H(0)          5.469e-10
@@ -1589,7 +1589,7 @@ N2(g)             -1.46   3.477e-02  1.001   0.000e+00   3.297e-02   3.297e-02
                                        pe  =  -2.835      Adjusted to redox equilibrium
       Specific Conductance (µS/cm,  25°C)  = 607
                           Density (g/cm³)  =   0.99772
-                               Volume (L)  =   1.00397
+                               Volume (L)  =   1.00396
                         Viscosity (mPa s)  =   0.90461
                         Activity of water  =   0.999
                  Ionic strength (mol/kgw)  =   1.126e-02
@@ -1617,13 +1617,13 @@ C(-4)         8.676e-04
 C(4)          2.517e-02
    CO2             1.624e-02   1.627e-02    -1.789    -1.789     0.001     34.43
    HCO3-           8.862e-03   7.979e-03    -2.052    -2.098    -0.046     24.65
-   CaHCO3+         5.371e-05   4.845e-05    -4.270    -4.315    -0.045    122.69
+   CaHCO3+         5.373e-05   4.847e-05    -4.270    -4.315    -0.045      9.73
    (CO2)2          4.845e-06   4.858e-06    -5.315    -5.314     0.001     68.87
    CaCO3           1.090e-06   1.092e-06    -5.963    -5.962     0.001    -14.60
    CO3-2           6.281e-07   4.129e-07    -6.202    -6.384    -0.182     -3.64
 Ca            2.452e-03
    Ca+2            2.397e-03   1.575e-03    -2.620    -2.803    -0.183    -17.91
-   CaHCO3+         5.371e-05   4.845e-05    -4.270    -4.315    -0.045    122.69
+   CaHCO3+         5.373e-05   4.847e-05    -4.270    -4.315    -0.045      9.73
    CaCO3           1.090e-06   1.092e-06    -5.963    -5.962     0.001    -14.60
    CaOH+           3.213e-10   2.882e-10    -9.493    -9.540    -0.047     (0)  
 H(0)          5.423e-10
@@ -1803,13 +1803,13 @@ C(-4)         8.710e-07
 C(4)          5.991e-03
    HCO3-           4.861e-03   4.455e-03    -2.313    -2.351    -0.038     24.63
    CO2             1.090e-03   1.091e-03    -2.963    -2.962     0.000     34.43
-   CaHCO3+         3.191e-05   2.929e-05    -4.496    -4.533    -0.037    122.68
+   CaHCO3+         3.191e-05   2.929e-05    -4.496    -4.533    -0.037      9.71
    CaCO3           5.482e-06   5.491e-06    -5.261    -5.260     0.001    -14.61
    CO3-2           2.717e-06   1.918e-06    -5.566    -5.717    -0.151     -3.73
    (CO2)2          2.182e-08   2.186e-08    -7.661    -7.660     0.001     68.87
 Ca            2.453e-03
    Ca+2            2.416e-03   1.704e-03    -2.617    -2.769    -0.152    -17.98
-   CaHCO3+         3.191e-05   2.929e-05    -4.496    -4.533    -0.037    122.68
+   CaHCO3+         3.191e-05   2.929e-05    -4.496    -4.533    -0.037      9.71
    CaCO3           5.482e-06   5.491e-06    -5.261    -5.260     0.001    -14.61
    CaOH+           2.840e-09   2.596e-09    -8.547    -8.586    -0.039     (0)  
 H(0)          1.898e-10
@@ -1923,13 +1923,13 @@ C(-4)         1.742e-06
 C(4)          6.010e-03
    HCO3-           4.864e-03   4.458e-03    -2.313    -2.351    -0.038     24.63
    CO2             1.106e-03   1.108e-03    -2.956    -2.956     0.000     34.43
-   CaHCO3+         3.193e-05   2.930e-05    -4.496    -4.533    -0.037    122.68
+   CaHCO3+         3.193e-05   2.930e-05    -4.496    -4.533    -0.037      9.71
    CaCO3           5.407e-06   5.416e-06    -5.267    -5.266     0.001    -14.61
    CO3-2           2.680e-06   1.892e-06    -5.572    -5.723    -0.151     -3.73
    (CO2)2          2.248e-08   2.252e-08    -7.648    -7.647     0.001     68.87
 Ca            2.453e-03
    Ca+2            2.416e-03   1.704e-03    -2.617    -2.769    -0.152    -17.98
-   CaHCO3+         3.193e-05   2.930e-05    -4.496    -4.533    -0.037    122.68
+   CaHCO3+         3.193e-05   2.930e-05    -4.496    -4.533    -0.037      9.71
    CaCO3           5.407e-06   5.416e-06    -5.267    -5.266     0.001    -14.61
    CaOH+           2.799e-09   2.559e-09    -8.553    -8.592    -0.039     (0)  
 H(0)          2.249e-10
@@ -2043,13 +2043,13 @@ C(-4)         2.613e-06
 C(4)          6.029e-03
    HCO3-           4.866e-03   4.460e-03    -2.313    -2.351    -0.038     24.63
    CO2             1.123e-03   1.124e-03    -2.950    -2.949     0.000     34.43
-   CaHCO3+         3.194e-05   2.932e-05    -4.496    -4.533    -0.037    122.68
+   CaHCO3+         3.194e-05   2.932e-05    -4.496    -4.533    -0.037      9.71
    CaCO3           5.334e-06   5.343e-06    -5.273    -5.272     0.001    -14.61
    CO3-2           2.644e-06   1.867e-06    -5.578    -5.729    -0.151     -3.73
    (CO2)2          2.315e-08   2.319e-08    -7.635    -7.635     0.001     68.87
 Ca            2.453e-03
    Ca+2            2.416e-03   1.704e-03    -2.617    -2.769    -0.152    -17.98
-   CaHCO3+         3.194e-05   2.932e-05    -4.496    -4.533    -0.037    122.68
+   CaHCO3+         3.194e-05   2.932e-05    -4.496    -4.533    -0.037      9.71
    CaCO3           5.334e-06   5.343e-06    -5.273    -5.272     0.001    -14.61
    CaOH+           2.760e-09   2.523e-09    -8.559    -8.598    -0.039     (0)  
 H(0)          2.480e-10
@@ -2135,7 +2135,7 @@ N2(g)             -3.85   1.418e-04  1.000   0.000e+00   1.345e-04   1.345e-04
                                        pe  =  -3.581      Adjusted to redox equilibrium
       Specific Conductance (µS/cm,  25°C)  = 457
                           Density (g/cm³)  =   0.99733
-                               Volume (L)  =   1.00309
+                               Volume (L)  =   1.00308
                         Viscosity (mPa s)  =   0.89463
                         Activity of water  =   1.000
                  Ionic strength (mol/kgw)  =   7.293e-03
@@ -2163,13 +2163,13 @@ C(-4)         3.485e-06
 C(4)          6.048e-03
    HCO3-           4.869e-03   4.463e-03    -2.313    -2.350    -0.038     24.63
    CO2             1.139e-03   1.140e-03    -2.943    -2.943     0.000     34.43
-   CaHCO3+         3.196e-05   2.933e-05    -4.495    -4.533    -0.037    122.68
+   CaHCO3+         3.196e-05   2.933e-05    -4.495    -4.533    -0.037      9.71
    CaCO3           5.263e-06   5.272e-06    -5.279    -5.278     0.001    -14.61
    CO3-2           2.609e-06   1.842e-06    -5.583    -5.735    -0.151     -3.73
    (CO2)2          2.383e-08   2.387e-08    -7.623    -7.622     0.001     68.87
 Ca            2.453e-03
    Ca+2            2.416e-03   1.704e-03    -2.617    -2.769    -0.152    -17.98
-   CaHCO3+         3.196e-05   2.933e-05    -4.495    -4.533    -0.037    122.68
+   CaHCO3+         3.196e-05   2.933e-05    -4.495    -4.533    -0.037      9.71
    CaCO3           5.263e-06   5.272e-06    -5.279    -5.278     0.001    -14.61
    CaOH+           2.722e-09   2.488e-09    -8.565    -8.604    -0.039     (0)  
 H(0)          2.656e-10
@@ -2283,13 +2283,13 @@ C(-4)         6.970e-06
 C(4)          6.123e-03
    HCO3-           4.879e-03   4.472e-03    -2.312    -2.349    -0.038     24.63
    CO2             1.204e-03   1.206e-03    -2.919    -2.919     0.000     34.43
-   CaHCO3+         3.202e-05   2.939e-05    -4.495    -4.532    -0.037    122.68
+   CaHCO3+         3.202e-05   2.939e-05    -4.495    -4.532    -0.037      9.71
    CaCO3           4.998e-06   5.006e-06    -5.301    -5.300     0.001    -14.61
    CO3-2           2.479e-06   1.749e-06    -5.606    -5.757    -0.151     -3.73
    (CO2)2          2.664e-08   2.668e-08    -7.574    -7.574     0.001     68.87
 Ca            2.453e-03
    Ca+2            2.416e-03   1.704e-03    -2.617    -2.769    -0.152    -17.98
-   CaHCO3+         3.202e-05   2.939e-05    -4.495    -4.532    -0.037    122.68
+   CaHCO3+         3.202e-05   2.939e-05    -4.495    -4.532    -0.037      9.71
    CaCO3           4.998e-06   5.006e-06    -5.301    -5.300     0.001    -14.61
    CaOH+           2.580e-09   2.358e-09    -8.588    -8.627    -0.039     (0)  
 H(0)          3.114e-10
@@ -2374,7 +2374,7 @@ N2(g)             -3.24   5.690e-04  1.000   0.000e+00   5.396e-04   5.396e-04
                                        pH  =   6.878      Charge balance
                                        pe  =  -3.582      Adjusted to redox equilibrium
       Specific Conductance (µS/cm,  25°C)  = 458
-                          Density (g/cm³)  =   0.99733
+                          Density (g/cm³)  =   0.99734
                                Volume (L)  =   1.00310
                         Viscosity (mPa s)  =   0.89486
                         Activity of water  =   1.000
@@ -2403,13 +2403,13 @@ C(-4)         1.394e-05
 C(4)          6.274e-03
    HCO3-           4.900e-03   4.490e-03    -2.310    -2.348    -0.038     24.63
    CO2             1.335e-03   1.336e-03    -2.875    -2.874     0.000     34.43
-   CaHCO3+         3.215e-05   2.950e-05    -4.493    -4.530    -0.037    122.68
+   CaHCO3+         3.215e-05   2.950e-05    -4.493    -4.530    -0.037      9.71
    CaCO3           4.545e-06   4.553e-06    -5.342    -5.342     0.001    -14.61
    CO3-2           2.256e-06   1.591e-06    -5.647    -5.798    -0.152     -3.73
    (CO2)2          3.273e-08   3.278e-08    -7.485    -7.484     0.001     68.87
 Ca            2.453e-03
    Ca+2            2.416e-03   1.703e-03    -2.617    -2.769    -0.152    -17.98
-   CaHCO3+         3.215e-05   2.950e-05    -4.493    -4.530    -0.037    122.68
+   CaHCO3+         3.215e-05   2.950e-05    -4.493    -4.530    -0.037      9.71
    CaCO3           4.545e-06   4.553e-06    -5.342    -5.342     0.001    -14.61
    CaOH+           2.337e-09   2.135e-09    -8.631    -8.671    -0.039     (0)  
 H(0)          3.610e-10
@@ -2495,7 +2495,7 @@ N2(g)             -2.94   1.137e-03  1.000   0.000e+00   1.079e-03   1.079e-03
                                        pe  =  -3.536      Adjusted to redox equilibrium
       Specific Conductance (µS/cm,  25°C)  = 460
                           Density (g/cm³)  =   0.99734
-                               Volume (L)  =   1.00313
+                               Volume (L)  =   1.00312
                         Viscosity (mPa s)  =   0.89515
                         Activity of water  =   1.000
                  Ionic strength (mol/kgw)  =   7.365e-03
@@ -2523,13 +2523,13 @@ C(-4)         2.788e-05
 C(4)          6.577e-03
    HCO3-           4.943e-03   4.529e-03    -2.306    -2.344    -0.038     24.63
    CO2             1.596e-03   1.598e-03    -2.797    -2.797     0.000     34.43
-   CaHCO3+         3.241e-05   2.973e-05    -4.489    -4.527    -0.037    122.68
+   CaHCO3+         3.241e-05   2.973e-05    -4.489    -4.527    -0.037      9.71
    CaCO3           3.864e-06   3.871e-06    -5.413    -5.412     0.001    -14.61
    CO3-2           1.921e-06   1.354e-06    -5.716    -5.868    -0.152     -3.73
    (CO2)2          4.677e-08   4.685e-08    -7.330    -7.329     0.001     68.87
 Ca            2.453e-03
    Ca+2            2.417e-03   1.702e-03    -2.617    -2.769    -0.152    -17.98
-   CaHCO3+         3.241e-05   2.973e-05    -4.489    -4.527    -0.037    122.68
+   CaHCO3+         3.241e-05   2.973e-05    -4.489    -4.527    -0.037      9.71
    CaCO3           3.864e-06   3.871e-06    -5.413    -5.412     0.001    -14.61
    CaOH+           1.970e-09   1.800e-09    -8.706    -8.745    -0.039     (0)  
 H(0)          4.105e-10
@@ -2643,13 +2643,13 @@ C(-4)         5.573e-05
 C(4)          7.193e-03
    HCO3-           5.037e-03   4.613e-03    -2.298    -2.336    -0.038     24.63
    CO2             2.117e-03   2.120e-03    -2.674    -2.674     0.000     34.43
-   CaHCO3+         3.297e-05   3.023e-05    -4.482    -4.520    -0.038    122.68
+   CaHCO3+         3.297e-05   3.023e-05    -4.482    -4.520    -0.038      9.71
    CaCO3           3.016e-06   3.022e-06    -5.521    -5.520     0.001    -14.61
    CO3-2           1.505e-06   1.059e-06    -5.822    -5.975    -0.153     -3.73
    (CO2)2          8.234e-08   8.248e-08    -7.084    -7.084     0.001     68.87
 Ca            2.453e-03
    Ca+2            2.417e-03   1.699e-03    -2.617    -2.770    -0.153    -17.97
-   CaHCO3+         3.297e-05   3.023e-05    -4.482    -4.520    -0.038    122.68
+   CaHCO3+         3.297e-05   3.023e-05    -4.482    -4.520    -0.038      9.71
    CaCO3           3.016e-06   3.022e-06    -5.521    -5.520     0.001    -14.61
    CaOH+           1.511e-09   1.380e-09    -8.821    -8.860    -0.039     (0)  
 H(0)          4.548e-10
@@ -2734,7 +2734,7 @@ N2(g)             -2.36   4.407e-03  1.000   0.000e+00   4.181e-03   4.181e-03
                                        pH  =   6.540      Charge balance
                                        pe  =  -3.309      Adjusted to redox equilibrium
       Specific Conductance (µS/cm,  25°C)  = 471
-                          Density (g/cm³)  =   0.99737
+                          Density (g/cm³)  =   0.99738
                                Volume (L)  =   1.00326
                         Viscosity (mPa s)  =   0.89657
                         Activity of water  =   1.000
@@ -2763,13 +2763,13 @@ C(-4)         1.088e-04
 C(4)          8.394e-03
    HCO3-           5.246e-03   4.799e-03    -2.280    -2.319    -0.039     24.63
    CO2             3.110e-03   3.114e-03    -2.507    -2.507     0.001     34.43
-   CaHCO3+         3.418e-05   3.131e-05    -4.466    -4.504    -0.038    122.68
+   CaHCO3+         3.418e-05   3.131e-05    -4.466    -4.504    -0.038      9.71
    CaCO3           2.212e-06   2.216e-06    -5.655    -5.654     0.001    -14.60
    CO3-2           1.114e-06   7.800e-07    -5.953    -6.108    -0.155     -3.72
    (CO2)2          1.777e-07   1.780e-07    -6.750    -6.750     0.001     68.87
 Ca            2.453e-03
    Ca+2            2.416e-03   1.691e-03    -2.617    -2.772    -0.155    -17.97
-   CaHCO3+         3.418e-05   3.131e-05    -4.466    -4.504    -0.038    122.68
+   CaHCO3+         3.418e-05   3.131e-05    -4.466    -4.504    -0.038      9.71
    CaCO3           2.212e-06   2.216e-06    -5.655    -5.654     0.001    -14.60
    CaOH+           1.066e-09   9.727e-10    -8.972    -9.012    -0.040     (0)  
 H(0)          4.883e-10
@@ -2854,8 +2854,8 @@ N2(g)             -2.06   8.751e-03  1.000   0.000e+00   8.306e-03   8.306e-03
                                        pH  =   6.360      Charge balance
                                        pe  =  -3.139      Adjusted to redox equilibrium
       Specific Conductance (µS/cm,  25°C)  = 490
-                          Density (g/cm³)  =   0.99742
-                               Volume (L)  =   1.00345
+                          Density (g/cm³)  =   0.99743
+                               Volume (L)  =   1.00344
                         Viscosity (mPa s)  =   0.89810
                         Activity of water  =   1.000
                  Ionic strength (mol/kgw)  =   8.155e-03
@@ -2883,13 +2883,13 @@ C(-4)         2.173e-04
 C(4)          1.092e-02
    HCO3-           5.738e-03   5.237e-03    -2.241    -2.281    -0.040     24.64
    CO2             5.139e-03   5.146e-03    -2.289    -2.289     0.001     34.43
-   CaHCO3+         3.699e-05   3.381e-05    -4.432    -4.471    -0.039    122.68
+   CaHCO3+         3.699e-05   3.381e-05    -4.432    -4.471    -0.039      9.71
    CaCO3           1.577e-06   1.580e-06    -5.802    -5.801     0.001    -14.60
    CO3-2           8.103e-07   5.622e-07    -6.091    -6.250    -0.159     -3.71
    (CO2)2          4.851e-07   4.860e-07    -6.314    -6.313     0.001     68.87
 Ca            2.452e-03
    Ca+2            2.414e-03   1.673e-03    -2.617    -2.776    -0.159    -17.96
-   CaHCO3+         3.699e-05   3.381e-05    -4.432    -4.471    -0.039    122.68
+   CaHCO3+         3.699e-05   3.381e-05    -4.432    -4.471    -0.039      9.71
    CaCO3           1.577e-06   1.580e-06    -5.802    -5.801     0.001    -14.60
    CaOH+           6.985e-10   6.355e-10    -9.156    -9.197    -0.041     (0)  
 H(0)          5.119e-10
@@ -3003,13 +3003,13 @@ C(-4)         4.337e-04
 C(4)          1.604e-02
    CO2             9.180e-03   9.193e-03    -2.037    -2.037     0.001     34.43
    HCO3-           6.813e-03   6.187e-03    -2.167    -2.209    -0.042     24.64
-   CaHCO3+         4.294e-05   3.905e-05    -4.367    -4.408    -0.041    122.69
+   CaHCO3+         4.294e-05   3.905e-05    -4.367    -4.408    -0.041      9.72
    (CO2)2          1.548e-06   1.551e-06    -5.810    -5.809     0.001     68.87
    CaCO3           1.205e-06   1.207e-06    -5.919    -5.918     0.001    -14.60
    CO3-2           6.457e-07   4.392e-07    -6.190    -6.357    -0.167     -3.69
 Ca            2.452e-03
    Ca+2            2.408e-03   1.636e-03    -2.618    -2.786    -0.168    -17.94
-   CaHCO3+         4.294e-05   3.905e-05    -4.367    -4.408    -0.041    122.69
+   CaHCO3+         4.294e-05   3.905e-05    -4.367    -4.408    -0.041      9.72
    CaCO3           1.205e-06   1.207e-06    -5.919    -5.918     0.001    -14.60
    CaOH+           4.540e-10   4.109e-10    -9.343    -9.386    -0.043     (0)  
 H(0)          5.262e-10
@@ -3094,8 +3094,8 @@ N2(g)             -1.46   3.459e-02  1.001   0.000e+00   3.292e-02   3.292e-02
                                        pH  =   6.022      Charge balance
                                        pe  =  -2.811      Adjusted to redox equilibrium
       Specific Conductance (µS/cm,  25°C)  = 611
-                          Density (g/cm³)  =   0.99773
-                               Volume (L)  =   1.00454
+                          Density (g/cm³)  =   0.99774
+                               Volume (L)  =   1.00453
                         Viscosity (mPa s)  =   0.90495
                         Activity of water  =   0.999
                  Ionic strength (mol/kgw)  =   1.135e-02
@@ -3123,13 +3123,13 @@ C(-4)         8.641e-04
 C(4)          2.622e-02
    CO2             1.720e-02   1.723e-02    -1.764    -1.764     0.001     34.43
    HCO3-           8.951e-03   8.057e-03    -2.048    -2.094    -0.046     24.66
-   CaHCO3+         5.413e-05   4.881e-05    -4.267    -4.311    -0.045    122.69
+   CaHCO3+         5.416e-05   4.884e-05    -4.266    -4.311    -0.045      9.73
    (CO2)2          5.435e-06   5.450e-06    -5.265    -5.264     0.001     68.87
    CaCO3           1.047e-06   1.049e-06    -5.980    -5.979     0.001    -14.60
    CO3-2           6.054e-07   3.974e-07    -6.218    -6.401    -0.183     -3.64
 Ca            2.451e-03
    Ca+2            2.396e-03   1.572e-03    -2.621    -2.804    -0.183    -17.91
-   CaHCO3+         5.413e-05   4.881e-05    -4.267    -4.311    -0.045    122.69
+   CaHCO3+         5.416e-05   4.884e-05    -4.266    -4.311    -0.045      9.73
    CaCO3           1.047e-06   1.049e-06    -5.980    -5.979     0.001    -14.60
    CaOH+           3.058e-10   2.742e-10    -9.515    -9.562    -0.047     (0)  
 H(0)          5.340e-10
diff --git a/ex7.sel b/ex7.sel
index ce9b0612..f83f48d4 100644
--- a/ex7.sel
+++ b/ex7.sel
@@ -15,7 +15,7 @@
            2	       react	  1.0000e+00	     -0.3204	     -0.2586	     -1.4585	     -7.4178	  1.1000e+00	  1.0429e+00	  2.3104e+01	  4.5606e-01	  5.2388e-01	  3.2968e-02	  0.0000e+00	
            3	       i_gas	         -99	     -1.5001	    -21.5512	   -999.9990	   -999.9990	  0.0000e+00	  0.0000e+00	  0.0000e+00	  0.0000e+00	  0.0000e+00	  0.0000e+00	  0.0000e+00	
            3	       react	  1.0000e-03	     -1.4939	     -3.2574	     -4.4529	     -9.5994	  6.4111e-02	  6.0800e-02	  2.3190e+01	  3.0424e-02	  5.2421e-04	  3.3415e-05	  0.0000e+00	
-           3	       react	  2.0000e-03	     -1.4874	     -2.9563	     -4.1504	     -9.3376	  6.5180e-02	  6.1814e-02	  2.3190e+01	  3.0880e-02	  1.0486e-03	  6.7058e-05	  0.0000e+00	
+           3	       react	  2.0000e-03	     -1.4874	     -2.9563	     -4.1504	     -9.3376	  6.5179e-02	  6.1814e-02	  2.3190e+01	  3.0880e-02	  1.0486e-03	  6.7058e-05	  0.0000e+00	
            3	       react	  3.0000e-03	     -1.4811	     -2.7802	     -3.9735	     -9.1856	  6.6249e-02	  6.2828e-02	  2.3190e+01	  3.1336e-02	  1.5730e-03	  1.0076e-04	  0.0000e+00	
            3	       react	  4.0000e-03	     -1.4748	     -2.6552	     -3.8481	     -9.0783	  6.7318e-02	  6.3843e-02	  2.3190e+01	  3.1792e-02	  2.0975e-03	  1.3450e-04	  0.0000e+00	
            3	       react	  8.0000e-03	     -1.4506	     -2.3542	     -3.5462	     -8.8236	  7.1596e-02	  6.7900e-02	  2.3190e+01	  3.3615e-02	  4.1953e-03	  2.6955e-04	  0.0000e+00	

From ced9d90841fad0369346fe9d084ca5166614097c Mon Sep 17 00:00:00 2001
From: "Charlton, Scott R." <charlton.scott.dev@gmail.com>
Date: Sat, 31 May 2025 16:52:37 -0600
Subject: [PATCH 304/384] Working on subtree merge

---
 .github/workflows/subtree.yml | 91 +++++++++++++++++++++++++++++++++++
 1 file changed, 91 insertions(+)
 create mode 100644 .github/workflows/subtree.yml

diff --git a/.github/workflows/subtree.yml b/.github/workflows/subtree.yml
new file mode 100644
index 00000000..0b62116b
--- /dev/null
+++ b/.github/workflows/subtree.yml
@@ -0,0 +1,91 @@
+name: Merge subtrees
+
+on:
+  push:
+    # branches:
+    #   - master
+    # paths-ignore:
+    #   - .github/workflows/subtree.yml
+
+  workflow_dispatch:
+
+jobs:
+  sync-subtrees:
+    runs-on: ubuntu-latest
+    steps:
+      - name: Debug
+        run: |
+          echo "CI_SERVER_HOST=${CI_SERVER_HOST}"
+          echo "GROUP=${GROUP}"
+          echo "GITHUB_REPOSITORY=${GITHUB_REPOSITORY}"
+          echo "GITHUB_REF=${GITHUB_REF}"
+          echo "GITHUB_SHA=${GITHUB_SHA}"
+          echo "GITHUB_EVENT_NAME=${GITHUB_EVENT_NAME}"
+          echo "GITHUB_WORKFLOW=${GITHUB_WORKFLOW}"
+          echo "GITHUB_ACTOR=${GITHUB_ACTOR}"
+          exit -99
+      - name: Checkout repository
+        uses: actions/checkout@v4
+        with:
+          fetch-depth: 0  # Fetch all history for all branches
+          ref: master  # Checkout the master-subtree branch
+
+      - name: Set up Git
+        run: |
+          git config --global user.name "github-actions[bot]"
+          git config --global user.email "41898282+github-actions[bot]@users.noreply.github.com"
+
+      - name: Sync subtrees
+        run: |
+          #!/bin/bash -ex
+          #
+          # iphreeqc/              git@${CI_SERVER_HOST}:${GROUP}/iphreeqc.git
+          # ├─database/            ├─git@${CI_SERVER_HOST}:${GROUP}-subtrees/phreeqc3-database.git*                                  database*
+          # ├─examples/            │ └─examples
+          # │ ├─c/                 │   ├─git@${CI_SERVER_HOST}:${GROUP}-subtrees/phreeqc-commanuscript-cgfinal-examples-c.git*       examples/c*
+          # │ ├─com/               │   ├─git@${CI_SERVER_HOST}:${GROUP}-subtrees/phreeqc-commanuscript-cgfinal-examples-com.git*     examples/com*
+          # │ └─fortran/           │   └─git@${CI_SERVER_HOST}:${GROUP}-subtrees/phreeqc-COMManuscript-CGfinal-examples-fortran.git* examples/fortran*
+          # ├─phreeqc3-doc/        ├─git@${CI_SERVER_HOST}:${GROUP}-subtrees/phreeqc3-doc.git*                                       phreeqc3-doc*
+          # ├─phreeqc3-examples/   ├─git@${CI_SERVER_HOST}:${GROUP}-subtrees/phreeqc3-examples.git*                                  phreeqc3-examples*
+          # └─src/                 └─git@${CI_SERVER_HOST}:${GROUP}-subtrees/iphreeqc-src.git%                                       src%
+          #   └─phreeqcpp/           └─git@${CI_SERVER_HOST}:${GROUP}-subtrees/phreeqc3-src.git                                      src/phreeqcpp
+          #     └─common/              └─git@${CI_SERVER_HOST}:${GROUP}-subtrees/phreeqc3-src-common.git                             src/phreeqcpp/common
+
+          git_subtree() {
+            git subtree "${1}" --prefix="${2}" "${4}" master 2>&1 | grep -v "^[[:digit:]].*/[[:digit:]].*"
+          }
+
+          declare -A urls=( \
+            ["iphreeqc-src"]="git@${CI_SERVER_HOST}:${GROUP}-subtrees/iphreeqc-src.git" \
+            ["phreeqc-commanuscript-cgfinal-examples-c"]="git@${CI_SERVER_HOST}:${GROUP}-subtrees/phreeqc-commanuscript-cgfinal-examples-c.git" \
+            ["phreeqc-commanuscript-cgfinal-examples-com"]="git@${CI_SERVER_HOST}:${GROUP}-subtrees/phreeqc-commanuscript-cgfinal-examples-com.git" \
+            ["phreeqc-COMManuscript-CGfinal-examples-fortran"]="git@${CI_SERVER_HOST}:${GROUP}-subtrees/phreeqc-COMManuscript-CGfinal-examples-fortran.git" \
+            ["phreeqc3-database"]="git@${CI_SERVER_HOST}:${GROUP}-subtrees/phreeqc3-database.git" \
+            ["phreeqc3-doc"]="git@${CI_SERVER_HOST}:${GROUP}-subtrees/phreeqc3-doc.git" \
+            ["phreeqc3-examples"]="git@${CI_SERVER_HOST}:${GROUP}-subtrees/phreeqc3-examples.git" \
+          )
+
+          declare -A prefixes=( \
+            ["iphreeqc-src"]="src" \
+            ["phreeqc-commanuscript-cgfinal-examples-c"]="examples/c" \
+            ["phreeqc-commanuscript-cgfinal-examples-com"]="examples/com" \
+            ["phreeqc-COMManuscript-CGfinal-examples-fortran"]="examples/fortran" \
+            ["phreeqc3-database"]="database" \
+            ["phreeqc3-doc"]="phreeqc3-doc" \
+            ["phreeqc3-examples"]="phreeqc3-examples" \
+          )
+
+          export GIT_EDITOR=true
+
+          for remote in "${!urls[@]}"; do
+            git subtree pull --prefix "${prefixes[$remote]}" --squash "${urls[$remote]}" master
+          done
+
+          for remote in "${!urls[@]}"; do
+            git_subtree "push" "${prefixes[$remote]}" "$remote" "${urls[$remote]}"
+          done
+
+          git push origin master
+          git status
+
+

From 4ccb129917782c18526e235c98f428c55741385a Mon Sep 17 00:00:00 2001
From: "Charlton, Scott R." <charlton.scott.dev@gmail.com>
Date: Sat, 31 May 2025 16:55:39 -0600
Subject: [PATCH 305/384] Only run manually

---
 .github/workflows/subtree.yml | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/.github/workflows/subtree.yml b/.github/workflows/subtree.yml
index 0b62116b..37bbd862 100644
--- a/.github/workflows/subtree.yml
+++ b/.github/workflows/subtree.yml
@@ -1,7 +1,7 @@
 name: Merge subtrees
 
 on:
-  push:
+  # push:
     # branches:
     #   - master
     # paths-ignore:

From cc60dbb6159c06779deb9ee1f5e8cb1401857b04 Mon Sep 17 00:00:00 2001
From: "Charlton, Scott R." <charlton@usgs.gov>
Date: Tue, 10 Jun 2025 12:19:04 -0600
Subject: [PATCH 306/384] Master subtree (#71)

Still working on subtree merging
---
 .github/subtrees.json               |  30 ++++++
 .github/workflows/lint-subtrees.yml |  45 ++++++++
 .github/workflows/subtree.yml       | 160 ++++++++++++++++++----------
 3 files changed, 178 insertions(+), 57 deletions(-)
 create mode 100644 .github/subtrees.json
 create mode 100644 .github/workflows/lint-subtrees.yml

diff --git a/.github/subtrees.json b/.github/subtrees.json
new file mode 100644
index 00000000..edd92bba
--- /dev/null
+++ b/.github/subtrees.json
@@ -0,0 +1,30 @@
+{
+  "iphreeqc-src": {
+    "prefix": "src",
+    "url": "https://${AUTH_TOKEN}@${CI_SERVER_HOST}/${GROUP}-subtrees/iphreeqc-src.git"
+  },
+  "phreeqc-commanuscript-cgfinal-examples-c": {
+    "prefix": "examples/c",
+    "url": "https://${AUTH_TOKEN}@${CI_SERVER_HOST}/${GROUP}-subtrees/phreeqc-commanuscript-cgfinal-examples-c.git"
+  },
+  "phreeqc-commanuscript-cgfinal-examples-com": {
+    "prefix": "examples/com",
+    "url": "https://${AUTH_TOKEN}@${CI_SERVER_HOST}/${GROUP}-subtrees/phreeqc-commanuscript-cgfinal-examples-com.git"
+  },
+  "phreeqc-COMManuscript-CGfinal-examples-fortran": {
+    "prefix": "examples/fortran",
+    "url": "https://${AUTH_TOKEN}@${CI_SERVER_HOST}/${GROUP}-subtrees/phreeqc-COMManuscript-CGfinal-examples-fortran.git"
+  },
+  "phreeqc3-database": {
+    "prefix": "database",
+    "url": "https://${AUTH_TOKEN}@${CI_SERVER_HOST}/${GROUP}-subtrees/phreeqc3-database.git"
+  },
+  "phreeqc3-doc": {
+    "prefix": "phreeqc3-doc",
+    "url": "https://${AUTH_TOKEN}@${CI_SERVER_HOST}/${GROUP}-subtrees/phreeqc3-doc.git"
+  },
+  "phreeqc3-examples": {
+    "prefix": "phreeqc3-examples",
+    "url": "https://${AUTH_TOKEN}@${CI_SERVER_HOST}/${GROUP}-subtrees/phreeqc3-examples.git"
+  }
+}
diff --git a/.github/workflows/lint-subtrees.yml b/.github/workflows/lint-subtrees.yml
new file mode 100644
index 00000000..5d1c9b22
--- /dev/null
+++ b/.github/workflows/lint-subtrees.yml
@@ -0,0 +1,45 @@
+name: Lint subtrees.json
+
+on:
+  pull_request:
+    paths:
+      - '.github/subtrees.json'
+
+  workflow_call:
+  workflow_dispatch:
+
+jobs:
+  lint-subtrees:
+    runs-on: ubuntu-latest
+    steps:
+      - name: Checkout PR code
+        uses: actions/checkout@v4
+
+      - name: Validate subtrees.json
+        run: |
+          set -e
+
+          FILE=".github/subtrees.json"
+
+          echo "Validating $FILE..."
+
+          # Ensure it's valid JSON
+          jq empty "$FILE"
+
+          # Check required structure
+          missing=$(jq 'to_entries | map(select(.value.prefix == null or .value.url == null)) | length' "$FILE")
+          if [ "$missing" -ne 0 ]; then
+            echo "❌ Some subtree entries are missing 'prefix' or 'url'"
+            jq 'to_entries | map(select(.value.prefix == null or .value.url == null))' "$FILE"
+            exit 1
+          fi
+
+          # Optional: check for bad URLs
+          bad_urls=$(jq -r 'to_entries[] | select(.value.url | test("https://.+\\.git$") | not) | .key' "$FILE")
+          if [ -n "$bad_urls" ]; then
+            echo "❌ Invalid URLs found for the following subtrees:"
+            echo "$bad_urls"
+            exit 1
+          fi
+
+          echo "✅ subtrees.json looks good!"
diff --git a/.github/workflows/subtree.yml b/.github/workflows/subtree.yml
index 37bbd862..cde071fd 100644
--- a/.github/workflows/subtree.yml
+++ b/.github/workflows/subtree.yml
@@ -1,68 +1,107 @@
-name: Merge subtrees
+name: Sync subtrees
 
 on:
-  # push:
-    # branches:
-    #   - master
-    # paths-ignore:
-    #   - .github/workflows/subtree.yml
-
   workflow_dispatch:
+    inputs:
+      dryRun:
+        description: 'If true, don’t push any changes (for testing only).'
+        required: true
+        default: true
+        type: boolean
+      testMerge:
+        description: 'Run in test mode, pushing to a test branch.'
+        required: true
+        default: false
+        type: boolean
+
+env:
+  CI_SERVER_HOST: github.com
+  GROUP: ${{ github.repository_owner }}
+  AUTH_TOKEN: "x-access-token:${{ secrets.X_ACCESS_TOKEN }}"
+  DEFAULT_REF: ${{ github.event.repository.default_branch }}
+  TEST_REF: _gha-${{ github.event.repository.name }}-sync-subtrees-${{ github.run_number }}
 
 jobs:
   sync-subtrees:
     runs-on: ubuntu-latest
-    steps:
-      - name: Debug
-        run: |
-          echo "CI_SERVER_HOST=${CI_SERVER_HOST}"
-          echo "GROUP=${GROUP}"
-          echo "GITHUB_REPOSITORY=${GITHUB_REPOSITORY}"
-          echo "GITHUB_REF=${GITHUB_REF}"
-          echo "GITHUB_SHA=${GITHUB_SHA}"
-          echo "GITHUB_EVENT_NAME=${GITHUB_EVENT_NAME}"
-          echo "GITHUB_WORKFLOW=${GITHUB_WORKFLOW}"
-          echo "GITHUB_ACTOR=${GITHUB_ACTOR}"
-          exit -99
-      - name: Checkout repository
-        uses: actions/checkout@v4
-        with:
-          fetch-depth: 0  # Fetch all history for all branches
-          ref: master  # Checkout the master-subtree branch
+    container:
+      image: buildpack-deps:bionic-scm
 
-      - name: Set up Git
+    steps:
+      - name: Install GitHub CLI
+        run: |
+          apt-get update && apt-get install -y curl unzip
+          curl -fsSL https://github.com/cli/cli/releases/download/v2.74.0/gh_2.74.0_linux_amd64.tar.gz | tar -xz
+          cp gh_*/bin/gh /usr/local/bin
+          gh --version
+
+      - name: Print Configuration
+        run: |
+          echo "testMerge:   ${{ github.event.inputs.testMerge }}"
+          echo "dryRun:      ${{ github.event.inputs.dryRun }}"
+          echo "DEFAULT_REF: ${DEFAULT_REF}"
+          echo "TEST_REF:    ${TEST_REF}"
+
+      - name: Verify AUTH_TOKEN
+        run: |
+          expected="b7ff89ebb635bba5eac9652f5eae8a5123346c1da6ef42852d4494f58b0bf0cb"
+          actual=$(echo "$AUTH_TOKEN" | sha256sum | awk '{print $1}' | tr -d '\r')
+          if [ "$actual" != "$expected" ]; then
+            echo "ERROR: Invalid AUTH_TOKEN" >&2
+            exit 1
+          fi
+
+      - name: System Information
+        run: |
+          uname -a
+          git --version
+          gh --version
+          printenv | sort
+
+      - name: Clone repository
+        run: |
+          git clone https://${AUTH_TOKEN}@${CI_SERVER_HOST}/${GROUP}/${{ github.event.repository.name }}.git
+
+      - name: Configure Git & Set REF
         run: |
           git config --global user.name "github-actions[bot]"
           git config --global user.email "41898282+github-actions[bot]@users.noreply.github.com"
 
-      - name: Sync subtrees
-        run: |
-          #!/bin/bash -ex
-          #
-          # iphreeqc/              git@${CI_SERVER_HOST}:${GROUP}/iphreeqc.git
-          # ├─database/            ├─git@${CI_SERVER_HOST}:${GROUP}-subtrees/phreeqc3-database.git*                                  database*
-          # ├─examples/            │ └─examples
-          # │ ├─c/                 │   ├─git@${CI_SERVER_HOST}:${GROUP}-subtrees/phreeqc-commanuscript-cgfinal-examples-c.git*       examples/c*
-          # │ ├─com/               │   ├─git@${CI_SERVER_HOST}:${GROUP}-subtrees/phreeqc-commanuscript-cgfinal-examples-com.git*     examples/com*
-          # │ └─fortran/           │   └─git@${CI_SERVER_HOST}:${GROUP}-subtrees/phreeqc-COMManuscript-CGfinal-examples-fortran.git* examples/fortran*
-          # ├─phreeqc3-doc/        ├─git@${CI_SERVER_HOST}:${GROUP}-subtrees/phreeqc3-doc.git*                                       phreeqc3-doc*
-          # ├─phreeqc3-examples/   ├─git@${CI_SERVER_HOST}:${GROUP}-subtrees/phreeqc3-examples.git*                                  phreeqc3-examples*
-          # └─src/                 └─git@${CI_SERVER_HOST}:${GROUP}-subtrees/iphreeqc-src.git%                                       src%
-          #   └─phreeqcpp/           └─git@${CI_SERVER_HOST}:${GROUP}-subtrees/phreeqc3-src.git                                      src/phreeqcpp
-          #     └─common/              └─git@${CI_SERVER_HOST}:${GROUP}-subtrees/phreeqc3-src-common.git                             src/phreeqcpp/common
+          if [ "${{ github.event.inputs.testMerge }}" = "true" ]; then
+            echo "REF=${TEST_REF}" >> $GITHUB_ENV
+          else
+            echo "REF=${DEFAULT_REF}" >> $GITHUB_ENV
+          fi
 
-          git_subtree() {
-            git subtree "${1}" --prefix="${2}" "${4}" master 2>&1 | grep -v "^[[:digit:]].*/[[:digit:]].*"
-          }
+      - name: Ensure REF is set
+        run: |
+          if [ -z "${REF}" ]; then
+            echo "ERROR: REF not set" >&2
+            exit 1
+          fi
+          echo "Using REF: ${REF}"
+
+      - name: Checkout branch
+        run: |
+          cd ${{ github.event.repository.name }}
+          git fetch origin
+          git checkout ${REF} || git checkout -b ${REF}
+          
+      - name: Sync subtrees
+        shell: bash
+        run: |
+          # See .gitlab-ci.yml for the original script.
+          set -ex
+          cd ${{ github.event.repository.name }}
 
           declare -A urls=( \
-            ["iphreeqc-src"]="git@${CI_SERVER_HOST}:${GROUP}-subtrees/iphreeqc-src.git" \
-            ["phreeqc-commanuscript-cgfinal-examples-c"]="git@${CI_SERVER_HOST}:${GROUP}-subtrees/phreeqc-commanuscript-cgfinal-examples-c.git" \
-            ["phreeqc-commanuscript-cgfinal-examples-com"]="git@${CI_SERVER_HOST}:${GROUP}-subtrees/phreeqc-commanuscript-cgfinal-examples-com.git" \
-            ["phreeqc-COMManuscript-CGfinal-examples-fortran"]="git@${CI_SERVER_HOST}:${GROUP}-subtrees/phreeqc-COMManuscript-CGfinal-examples-fortran.git" \
-            ["phreeqc3-database"]="git@${CI_SERVER_HOST}:${GROUP}-subtrees/phreeqc3-database.git" \
-            ["phreeqc3-doc"]="git@${CI_SERVER_HOST}:${GROUP}-subtrees/phreeqc3-doc.git" \
-            ["phreeqc3-examples"]="git@${CI_SERVER_HOST}:${GROUP}-subtrees/phreeqc3-examples.git" \
+            ["iphreeqc-src"]="https://${AUTH_TOKEN}@${CI_SERVER_HOST}/${GROUP}-subtrees/iphreeqc-src.git" \
+            ["phreeqc-commanuscript-cgfinal-examples-c"]="https://${AUTH_TOKEN}@${CI_SERVER_HOST}/${GROUP}-subtrees/phreeqc-commanuscript-cgfinal-examples-c.git" \
+            ["phreeqc-commanuscript-cgfinal-examples-com"]="https://${AUTH_TOKEN}@${CI_SERVER_HOST}/${GROUP}-subtrees/phreeqc-commanuscript-cgfinal-examples-com.git" \
+            ["phreeqc-COMManuscript-CGfinal-examples-fortran"]="https://${AUTH_TOKEN}@${CI_SERVER_HOST}/${GROUP}-subtrees/phreeqc-COMManuscript-CGfinal-examples-fortran.git" \
+            ["phreeqc3-database"]="https://${AUTH_TOKEN}@${CI_SERVER_HOST}/${GROUP}-subtrees/phreeqc3-database.git" \
+            ["phreeqc3-doc"]="https://${AUTH_TOKEN}@${CI_SERVER_HOST}/${GROUP}-subtrees/phreeqc3-doc.git" \
+            ["phreeqc3-examples"]="https://${AUTH_TOKEN}@${CI_SERVER_HOST}/${GROUP}-subtrees/phreeqc3-examples.git" \
           )
 
           declare -A prefixes=( \
@@ -77,15 +116,22 @@ jobs:
 
           export GIT_EDITOR=true
 
+          echo "---- Pulling subtrees ----"
           for remote in "${!urls[@]}"; do
-            git subtree pull --prefix "${prefixes[$remote]}" --squash "${urls[$remote]}" master
+            git subtree pull --prefix "${prefixes[$remote]}" --squash "${urls[$remote]}" ${DEFAULT_REF}
           done
 
+          echo "---- Completed subtree pulls ----"
+
+          if [ "${{ github.event.inputs.dryRun }}" = "true" ]; then
+            echo "Dry run enabled: skipping pushes"
+            exit 0
+          fi          
+
+          echo "---- Pushing changes to subtrees ----"
           for remote in "${!urls[@]}"; do
-            git_subtree "push" "${prefixes[$remote]}" "$remote" "${urls[$remote]}"
-          done
-
-          git push origin master
-          git status
-
+            git subtree push --prefix "${prefixes[$remote]}" "${urls[$remote]}" "${REF}" > /dev/null 2>&1 || echo "Failed to push to ${remote}" >&2
+          done          
 
+          echo "Pushing to origin..."
+          git push origin "${REF}"

From d74ca5abbe773b0d4cd697996be77ebca795d080 Mon Sep 17 00:00:00 2001
From: "Charlton, Scott R." <charlton.scott.dev@gmail.com>
Date: Fri, 20 Jun 2025 18:19:03 -0600
Subject: [PATCH 307/384] Changed to ssh protocol

---
 .github/subtrees.json | 32 ++++++++++++++++----------------
 1 file changed, 16 insertions(+), 16 deletions(-)

diff --git a/.github/subtrees.json b/.github/subtrees.json
index edd92bba..1d300735 100644
--- a/.github/subtrees.json
+++ b/.github/subtrees.json
@@ -1,30 +1,30 @@
-{
-  "iphreeqc-src": {
+[
+  {
     "prefix": "src",
-    "url": "https://${AUTH_TOKEN}@${CI_SERVER_HOST}/${GROUP}-subtrees/iphreeqc-src.git"
+    "url": "git@${CI_SERVER_HOST}:${GROUP}-subtrees/iphreeqc-src.git"
   },
-  "phreeqc-commanuscript-cgfinal-examples-c": {
+  {
     "prefix": "examples/c",
-    "url": "https://${AUTH_TOKEN}@${CI_SERVER_HOST}/${GROUP}-subtrees/phreeqc-commanuscript-cgfinal-examples-c.git"
+    "url": "git@${CI_SERVER_HOST}:${GROUP}-subtrees/phreeqc-commanuscript-cgfinal-examples-c.git"
   },
-  "phreeqc-commanuscript-cgfinal-examples-com": {
+  {
     "prefix": "examples/com",
-    "url": "https://${AUTH_TOKEN}@${CI_SERVER_HOST}/${GROUP}-subtrees/phreeqc-commanuscript-cgfinal-examples-com.git"
+    "url": "git@${CI_SERVER_HOST}:${GROUP}-subtrees/phreeqc-commanuscript-cgfinal-examples-com.git"
   },
-  "phreeqc-COMManuscript-CGfinal-examples-fortran": {
+  {
     "prefix": "examples/fortran",
-    "url": "https://${AUTH_TOKEN}@${CI_SERVER_HOST}/${GROUP}-subtrees/phreeqc-COMManuscript-CGfinal-examples-fortran.git"
+    "url": "git@${CI_SERVER_HOST}:${GROUP}-subtrees/phreeqc-COMManuscript-CGfinal-examples-fortran.git"
   },
-  "phreeqc3-database": {
+  {
     "prefix": "database",
-    "url": "https://${AUTH_TOKEN}@${CI_SERVER_HOST}/${GROUP}-subtrees/phreeqc3-database.git"
+    "url": "git@${CI_SERVER_HOST}:${GROUP}-subtrees/phreeqc3-database.git"
   },
-  "phreeqc3-doc": {
+  {
     "prefix": "phreeqc3-doc",
-    "url": "https://${AUTH_TOKEN}@${CI_SERVER_HOST}/${GROUP}-subtrees/phreeqc3-doc.git"
+    "url": "git@${CI_SERVER_HOST}:${GROUP}-subtrees/phreeqc3-doc.git"
   },
-  "phreeqc3-examples": {
+  {
     "prefix": "phreeqc3-examples",
-    "url": "https://${AUTH_TOKEN}@${CI_SERVER_HOST}/${GROUP}-subtrees/phreeqc3-examples.git"
+    "url": "git@${CI_SERVER_HOST}:${GROUP}-subtrees/phreeqc3-examples.git"
   }
-}
+]
\ No newline at end of file

From d53f91d57b14871eeb86f0e6b7a34c0141449f4b Mon Sep 17 00:00:00 2001
From: "Charlton, Scott R." <charlton.scott.dev@gmail.com>
Date: Wed, 25 Jun 2025 13:04:41 -0600
Subject: [PATCH 308/384] Refactor GitHub Actions workflows for subtree
 management and add subtrees.json configuration

---
 .github/workflows/lint-subtrees.yml     |  39 +---
 .github/workflows/subtree.yml           | 257 ++++++++++++++----------
 src/.github/subtrees.json               |   6 +
 src/.github/workflows/lint-subtrees.yml |  20 ++
 4 files changed, 189 insertions(+), 133 deletions(-)
 create mode 100644 src/.github/subtrees.json
 create mode 100644 src/.github/workflows/lint-subtrees.yml

diff --git a/.github/workflows/lint-subtrees.yml b/.github/workflows/lint-subtrees.yml
index 5d1c9b22..afa1f2f4 100644
--- a/.github/workflows/lint-subtrees.yml
+++ b/.github/workflows/lint-subtrees.yml
@@ -4,42 +4,17 @@ on:
   pull_request:
     paths:
       - '.github/subtrees.json'
-
   workflow_call:
   workflow_dispatch:
 
 jobs:
   lint-subtrees:
     runs-on: ubuntu-latest
+    env:
+      CI_SERVER_HOST: github.com
+      GROUP: ${{ github.repository_owner }}
+      SSH_PRIVATE_KEY: ${{ secrets.SSH_PRIVATE_KEY }}
     steps:
-      - name: Checkout PR code
-        uses: actions/checkout@v4
-
-      - name: Validate subtrees.json
-        run: |
-          set -e
-
-          FILE=".github/subtrees.json"
-
-          echo "Validating $FILE..."
-
-          # Ensure it's valid JSON
-          jq empty "$FILE"
-
-          # Check required structure
-          missing=$(jq 'to_entries | map(select(.value.prefix == null or .value.url == null)) | length' "$FILE")
-          if [ "$missing" -ne 0 ]; then
-            echo "❌ Some subtree entries are missing 'prefix' or 'url'"
-            jq 'to_entries | map(select(.value.prefix == null or .value.url == null))' "$FILE"
-            exit 1
-          fi
-
-          # Optional: check for bad URLs
-          bad_urls=$(jq -r 'to_entries[] | select(.value.url | test("https://.+\\.git$") | not) | .key' "$FILE")
-          if [ -n "$bad_urls" ]; then
-            echo "❌ Invalid URLs found for the following subtrees:"
-            echo "$bad_urls"
-            exit 1
-          fi
-
-          echo "✅ subtrees.json looks good!"
+      - uses: usgs-coupled/sync-subtrees-action/lint-subtrees/@main
+        with:
+          ssh-private-key: ${{ secrets.SSH_PRIVATE_KEY }}
diff --git a/.github/workflows/subtree.yml b/.github/workflows/subtree.yml
index cde071fd..08fb843a 100644
--- a/.github/workflows/subtree.yml
+++ b/.github/workflows/subtree.yml
@@ -1,4 +1,4 @@
-name: Sync subtrees
+name: Sync Subtrees
 
 on:
   workflow_dispatch:
@@ -14,124 +14,179 @@ on:
         default: false
         type: boolean
 
-env:
-  CI_SERVER_HOST: github.com
-  GROUP: ${{ github.repository_owner }}
-  AUTH_TOKEN: "x-access-token:${{ secrets.X_ACCESS_TOKEN }}"
-  DEFAULT_REF: ${{ github.event.repository.default_branch }}
-  TEST_REF: _gha-${{ github.event.repository.name }}-sync-subtrees-${{ github.run_number }}
-
 jobs:
   sync-subtrees:
     runs-on: ubuntu-latest
-    container:
-      image: buildpack-deps:bionic-scm
-
     steps:
-      - name: Install GitHub CLI
-        run: |
-          apt-get update && apt-get install -y curl unzip
-          curl -fsSL https://github.com/cli/cli/releases/download/v2.74.0/gh_2.74.0_linux_amd64.tar.gz | tar -xz
-          cp gh_*/bin/gh /usr/local/bin
-          gh --version
+      - name: Run sync-subtrees-action
+        uses: usgs-coupled/sync-subtrees-action@main
+        with:
+          dryRun: ${{ inputs.dryRun }}
+          testMerge: ${{ inputs.testMerge }}
+          repoName: ${{ github.event.repository.name }}
+          defaultRef: ${{ github.event.repository.default_branch }}
+          runNumber: ${{ github.run_number }}
+          sshKey: ${{ secrets.SSH_PRIVATE_KEY }}
+          repoOwner: ${{ github.repository_owner }}
 
-      - name: Print Configuration
-        run: |
-          echo "testMerge:   ${{ github.event.inputs.testMerge }}"
-          echo "dryRun:      ${{ github.event.inputs.dryRun }}"
-          echo "DEFAULT_REF: ${DEFAULT_REF}"
-          echo "TEST_REF:    ${TEST_REF}"
+  # old-sync-subtrees:
+  #   runs-on: ubuntu-latest
+  #   container:
+  #     image: buildpack-deps:bionic-scm
 
-      - name: Verify AUTH_TOKEN
-        run: |
-          expected="b7ff89ebb635bba5eac9652f5eae8a5123346c1da6ef42852d4494f58b0bf0cb"
-          actual=$(echo "$AUTH_TOKEN" | sha256sum | awk '{print $1}' | tr -d '\r')
-          if [ "$actual" != "$expected" ]; then
-            echo "ERROR: Invalid AUTH_TOKEN" >&2
-            exit 1
-          fi
+  #   steps:
+  #     - name: Test SSH Connection
+  #       shell: bash
+  #       env:
+  #         SSH_KEY: ${{ secrets.SSH_PRIVATE_KEY }}
+  #       run: |
+  #         set -euo pipefail
+  #         # echo "xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx"
+  #         # echo "USER: $USER"
+  #         echo "xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx"
+  #         echo "HOME: $HOME"
+  #         echo "xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx"
+  #         eval echo "~"
+  #         echo "xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx"
+  #         ## SSH_DIR="/root/.ssh"
+  #         SSH_DIR="$(getent passwd $(whoami) | cut -d: -f6)/.ssh"
+  #         KEY_PATH="${SSH_DIR}/id_ed25519"
+  #         mkdir -p "$SSH_DIR"
+  #         chmod 700 "$SSH_DIR"
+  #         echo "$SSH_KEY" > "$KEY_PATH"
+  #         chmod 600 "$KEY_PATH"
+  #         unset SSH_KEY
+  #         ssh-keyscan -t ed25519 github.com >> "${SSH_DIR}/known_hosts" 2>/dev/null
+  #         git clone git@github.com:usgs-coupled/iphreeqc.git
+  #         echo "xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx"
+  #         ssh -Tv git@github.com
 
-      - name: System Information
-        run: |
-          uname -a
-          git --version
-          gh --version
-          printenv | sort
 
-      - name: Clone repository
-        run: |
-          git clone https://${AUTH_TOKEN}@${CI_SERVER_HOST}/${GROUP}/${{ github.event.repository.name }}.git
 
-      - name: Configure Git & Set REF
-        run: |
-          git config --global user.name "github-actions[bot]"
-          git config --global user.email "41898282+github-actions[bot]@users.noreply.github.com"
+# name: Sync subtrees
 
-          if [ "${{ github.event.inputs.testMerge }}" = "true" ]; then
-            echo "REF=${TEST_REF}" >> $GITHUB_ENV
-          else
-            echo "REF=${DEFAULT_REF}" >> $GITHUB_ENV
-          fi
+# on:
+#   workflow_dispatch:
+#     inputs:
+#       dryRun:
+#         description: 'If true, don’t push any changes (for testing only).'
+#         required: true
+#         default: true
+#         type: boolean
+#       testMerge:
+#         description: 'Run in test mode, pushing to a test branch.'
+#         required: true
+#         default: false
+#         type: boolean
 
-      - name: Ensure REF is set
-        run: |
-          if [ -z "${REF}" ]; then
-            echo "ERROR: REF not set" >&2
-            exit 1
-          fi
-          echo "Using REF: ${REF}"
+# env:
+#   CI_SERVER_HOST: github.com
+#   GROUP: ${{ github.repository_owner }}
+#   AUTH_TOKEN: "x-access-token:${{ secrets.X_ACCESS_TOKEN }}"
+#   DEFAULT_REF: ${{ github.event.repository.default_branch }}
+#   TEST_REF: _gha-${{ github.event.repository.name }}-sync-subtrees-${{ github.run_number }}
 
-      - name: Checkout branch
-        run: |
-          cd ${{ github.event.repository.name }}
-          git fetch origin
-          git checkout ${REF} || git checkout -b ${REF}
+# jobs:
+#   sync-subtrees:
+#     runs-on: ubuntu-latest
+#     container:
+#       image: buildpack-deps:bionic-scm
+
+#     steps:
+#       - name: Install GitHub CLI
+#         run: |
+#           apt-get update && apt-get install -y curl gettext jq unzip
+#           curl -fsSL https://github.com/cli/cli/releases/download/v2.74.0/gh_2.74.0_linux_amd64.tar.gz | tar -xz
+#           cp gh_*/bin/gh /usr/local/bin
+#           gh --version
+
+#       - name: Print Configuration
+#         run: |
+#           echo "testMerge:   ${{ github.event.inputs.testMerge }}"
+#           echo "dryRun:      ${{ github.event.inputs.dryRun }}"
+#           echo "DEFAULT_REF: ${DEFAULT_REF}"
+#           echo "TEST_REF:    ${TEST_REF}"
+
+#       - name: Verify AUTH_TOKEN
+#         run: |
+#           expected="b7ff89ebb635bba5eac9652f5eae8a5123346c1da6ef42852d4494f58b0bf0cb"
+#           actual=$(echo "$AUTH_TOKEN" | sha256sum | awk '{print $1}' | tr -d '\r')
+#           if [ "$actual" != "$expected" ]; then
+#             echo "ERROR: Invalid AUTH_TOKEN" >&2
+#             exit 1
+#           fi
+
+#       - name: System Information
+#         run: |
+#           uname -a
+#           git --version
+#           gh --version
+#           printenv | sort
+
+#       - name: Clone repository
+#         run: |
+#           git clone https://${AUTH_TOKEN}@${CI_SERVER_HOST}/${GROUP}/${{ github.event.repository.name }}.git
+
+#       - name: Configure Git & Set REF
+#         run: |
+#           git config --global user.name "github-actions[bot]"
+#           git config --global user.email "41898282+github-actions[bot]@users.noreply.github.com"
+
+#           if [ "${{ github.event.inputs.testMerge }}" = "true" ]; then
+#             echo "REF=${TEST_REF}" >> $GITHUB_ENV
+#           else
+#             echo "REF=${DEFAULT_REF}" >> $GITHUB_ENV
+#           fi
+
+#       - name: Ensure REF is set
+#         run: |
+#           if [ -z "${REF}" ]; then
+#             echo "ERROR: REF not set" >&2
+#             exit 1
+#           fi
+#           echo "Using REF: ${REF}"
+
+#       - name: Checkout branch
+#         run: |
+#           cd ${{ github.event.repository.name }}
+#           git fetch origin
+#           git checkout ${REF} || git checkout -b ${REF}
           
-      - name: Sync subtrees
-        shell: bash
-        run: |
-          # See .gitlab-ci.yml for the original script.
-          set -ex
-          cd ${{ github.event.repository.name }}
+#       - name: Sync subtrees
+#         shell: bash
+#         run: |
+#           # See .gitlab-ci.yml for the original script.
+#           set -euo pipefail
 
-          declare -A urls=( \
-            ["iphreeqc-src"]="https://${AUTH_TOKEN}@${CI_SERVER_HOST}/${GROUP}-subtrees/iphreeqc-src.git" \
-            ["phreeqc-commanuscript-cgfinal-examples-c"]="https://${AUTH_TOKEN}@${CI_SERVER_HOST}/${GROUP}-subtrees/phreeqc-commanuscript-cgfinal-examples-c.git" \
-            ["phreeqc-commanuscript-cgfinal-examples-com"]="https://${AUTH_TOKEN}@${CI_SERVER_HOST}/${GROUP}-subtrees/phreeqc-commanuscript-cgfinal-examples-com.git" \
-            ["phreeqc-COMManuscript-CGfinal-examples-fortran"]="https://${AUTH_TOKEN}@${CI_SERVER_HOST}/${GROUP}-subtrees/phreeqc-COMManuscript-CGfinal-examples-fortran.git" \
-            ["phreeqc3-database"]="https://${AUTH_TOKEN}@${CI_SERVER_HOST}/${GROUP}-subtrees/phreeqc3-database.git" \
-            ["phreeqc3-doc"]="https://${AUTH_TOKEN}@${CI_SERVER_HOST}/${GROUP}-subtrees/phreeqc3-doc.git" \
-            ["phreeqc3-examples"]="https://${AUTH_TOKEN}@${CI_SERVER_HOST}/${GROUP}-subtrees/phreeqc3-examples.git" \
-          )
+#           cd ${{ github.event.repository.name }}
 
-          declare -A prefixes=( \
-            ["iphreeqc-src"]="src" \
-            ["phreeqc-commanuscript-cgfinal-examples-c"]="examples/c" \
-            ["phreeqc-commanuscript-cgfinal-examples-com"]="examples/com" \
-            ["phreeqc-COMManuscript-CGfinal-examples-fortran"]="examples/fortran" \
-            ["phreeqc3-database"]="database" \
-            ["phreeqc3-doc"]="phreeqc3-doc" \
-            ["phreeqc3-examples"]="phreeqc3-examples" \
-          )
+#           JSON=".github/subtrees.json"
 
-          export GIT_EDITOR=true
+#           export GIT_EDITOR=true
 
-          echo "---- Pulling subtrees ----"
-          for remote in "${!urls[@]}"; do
-            git subtree pull --prefix "${prefixes[$remote]}" --squash "${urls[$remote]}" ${DEFAULT_REF}
-          done
+#           # Read subtrees config
+#           mapfile -t entries < <(jq -r 'to_entries[] | "\(.value.prefix) \(.value.url)"' "${JSON}" | envsubst)
 
-          echo "---- Completed subtree pulls ----"
+#           for entry in "${entries[@]}"; do
+#             read -r prefix url <<< "$entry"
+#             echo "🧩 Pulling: $url into $prefix"
+#             git subtree pull --prefix "$prefix" --squash "$url" "$DEFAULT_REF"
+#           done
 
-          if [ "${{ github.event.inputs.dryRun }}" = "true" ]; then
-            echo "Dry run enabled: skipping pushes"
-            exit 0
-          fi          
+#           if [ "${{ github.event.inputs.dryRun }}" = "true" ]; then
+#             echo "✅ Pull complete. Dry run enabled: skipping pushes"
+#             exit 0
+#           fi
 
-          echo "---- Pushing changes to subtrees ----"
-          for remote in "${!urls[@]}"; do
-            git subtree push --prefix "${prefixes[$remote]}" "${urls[$remote]}" "${REF}" > /dev/null 2>&1 || echo "Failed to push to ${remote}" >&2
-          done          
+#           echo "✅ Pull complete. Pushing subtrees back to remotes..."
 
-          echo "Pushing to origin..."
-          git push origin "${REF}"
+#           for entry in "${entries[@]}"; do
+#             read -r prefix url <<< "$entry"
+#             echo "📤 Pushing $prefix to $url (branch: $REF)"
+#             git subtree push --prefix "$prefix" "$url" "$REF" > /dev/null 2>&1 || echo "⚠️ Push failed for $prefix" >&2
+#           done
+
+#           echo "Pushing to origin..."
+#           git push origin "${REF}"
+
+#           echo "✅ Sync complete."
diff --git a/src/.github/subtrees.json b/src/.github/subtrees.json
new file mode 100644
index 00000000..3b8b0086
--- /dev/null
+++ b/src/.github/subtrees.json
@@ -0,0 +1,6 @@
+[
+  {
+    "prefix": "phreeqcpp",
+    "url": "git@${CI_SERVER_HOST}:${GROUP}-subtrees/phreeqc3-src.git"
+  }
+]
\ No newline at end of file
diff --git a/src/.github/workflows/lint-subtrees.yml b/src/.github/workflows/lint-subtrees.yml
new file mode 100644
index 00000000..afa1f2f4
--- /dev/null
+++ b/src/.github/workflows/lint-subtrees.yml
@@ -0,0 +1,20 @@
+name: Lint subtrees.json
+
+on:
+  pull_request:
+    paths:
+      - '.github/subtrees.json'
+  workflow_call:
+  workflow_dispatch:
+
+jobs:
+  lint-subtrees:
+    runs-on: ubuntu-latest
+    env:
+      CI_SERVER_HOST: github.com
+      GROUP: ${{ github.repository_owner }}
+      SSH_PRIVATE_KEY: ${{ secrets.SSH_PRIVATE_KEY }}
+    steps:
+      - uses: usgs-coupled/sync-subtrees-action/lint-subtrees/@main
+        with:
+          ssh-private-key: ${{ secrets.SSH_PRIVATE_KEY }}

From 5f0ff470f63040afd9c2024e45670f001e66b672 Mon Sep 17 00:00:00 2001
From: "Charlton, Scott R" <charlton.scott.dev@gmail.com>
Date: Wed, 25 Jun 2025 13:04:41 -0600
Subject: [PATCH 309/384] Refactor GitHub Actions workflows for subtree
 management and add subtrees.json configuration

---
 .github/subtrees.json               |  6 ++++++
 .github/workflows/lint-subtrees.yml | 20 ++++++++++++++++++++
 2 files changed, 26 insertions(+)
 create mode 100644 .github/subtrees.json
 create mode 100644 .github/workflows/lint-subtrees.yml

diff --git a/.github/subtrees.json b/.github/subtrees.json
new file mode 100644
index 00000000..3b8b0086
--- /dev/null
+++ b/.github/subtrees.json
@@ -0,0 +1,6 @@
+[
+  {
+    "prefix": "phreeqcpp",
+    "url": "git@${CI_SERVER_HOST}:${GROUP}-subtrees/phreeqc3-src.git"
+  }
+]
\ No newline at end of file
diff --git a/.github/workflows/lint-subtrees.yml b/.github/workflows/lint-subtrees.yml
new file mode 100644
index 00000000..afa1f2f4
--- /dev/null
+++ b/.github/workflows/lint-subtrees.yml
@@ -0,0 +1,20 @@
+name: Lint subtrees.json
+
+on:
+  pull_request:
+    paths:
+      - '.github/subtrees.json'
+  workflow_call:
+  workflow_dispatch:
+
+jobs:
+  lint-subtrees:
+    runs-on: ubuntu-latest
+    env:
+      CI_SERVER_HOST: github.com
+      GROUP: ${{ github.repository_owner }}
+      SSH_PRIVATE_KEY: ${{ secrets.SSH_PRIVATE_KEY }}
+    steps:
+      - uses: usgs-coupled/sync-subtrees-action/lint-subtrees/@main
+        with:
+          ssh-private-key: ${{ secrets.SSH_PRIVATE_KEY }}

From 841ae669d6a9797c2929efd1666769618662df78 Mon Sep 17 00:00:00 2001
From: "Charlton, Scott R." <charlton.scott.dev@gmail.com>
Date: Wed, 25 Jun 2025 13:12:03 -0600
Subject: [PATCH 310/384] Cleanup

---
 .github/workflows/subtree.yml | 162 ----------------------------------
 1 file changed, 162 deletions(-)

diff --git a/.github/workflows/subtree.yml b/.github/workflows/subtree.yml
index 08fb843a..43011de4 100644
--- a/.github/workflows/subtree.yml
+++ b/.github/workflows/subtree.yml
@@ -28,165 +28,3 @@ jobs:
           runNumber: ${{ github.run_number }}
           sshKey: ${{ secrets.SSH_PRIVATE_KEY }}
           repoOwner: ${{ github.repository_owner }}
-
-  # old-sync-subtrees:
-  #   runs-on: ubuntu-latest
-  #   container:
-  #     image: buildpack-deps:bionic-scm
-
-  #   steps:
-  #     - name: Test SSH Connection
-  #       shell: bash
-  #       env:
-  #         SSH_KEY: ${{ secrets.SSH_PRIVATE_KEY }}
-  #       run: |
-  #         set -euo pipefail
-  #         # echo "xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx"
-  #         # echo "USER: $USER"
-  #         echo "xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx"
-  #         echo "HOME: $HOME"
-  #         echo "xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx"
-  #         eval echo "~"
-  #         echo "xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx"
-  #         ## SSH_DIR="/root/.ssh"
-  #         SSH_DIR="$(getent passwd $(whoami) | cut -d: -f6)/.ssh"
-  #         KEY_PATH="${SSH_DIR}/id_ed25519"
-  #         mkdir -p "$SSH_DIR"
-  #         chmod 700 "$SSH_DIR"
-  #         echo "$SSH_KEY" > "$KEY_PATH"
-  #         chmod 600 "$KEY_PATH"
-  #         unset SSH_KEY
-  #         ssh-keyscan -t ed25519 github.com >> "${SSH_DIR}/known_hosts" 2>/dev/null
-  #         git clone git@github.com:usgs-coupled/iphreeqc.git
-  #         echo "xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx"
-  #         ssh -Tv git@github.com
-
-
-
-# name: Sync subtrees
-
-# on:
-#   workflow_dispatch:
-#     inputs:
-#       dryRun:
-#         description: 'If true, don’t push any changes (for testing only).'
-#         required: true
-#         default: true
-#         type: boolean
-#       testMerge:
-#         description: 'Run in test mode, pushing to a test branch.'
-#         required: true
-#         default: false
-#         type: boolean
-
-# env:
-#   CI_SERVER_HOST: github.com
-#   GROUP: ${{ github.repository_owner }}
-#   AUTH_TOKEN: "x-access-token:${{ secrets.X_ACCESS_TOKEN }}"
-#   DEFAULT_REF: ${{ github.event.repository.default_branch }}
-#   TEST_REF: _gha-${{ github.event.repository.name }}-sync-subtrees-${{ github.run_number }}
-
-# jobs:
-#   sync-subtrees:
-#     runs-on: ubuntu-latest
-#     container:
-#       image: buildpack-deps:bionic-scm
-
-#     steps:
-#       - name: Install GitHub CLI
-#         run: |
-#           apt-get update && apt-get install -y curl gettext jq unzip
-#           curl -fsSL https://github.com/cli/cli/releases/download/v2.74.0/gh_2.74.0_linux_amd64.tar.gz | tar -xz
-#           cp gh_*/bin/gh /usr/local/bin
-#           gh --version
-
-#       - name: Print Configuration
-#         run: |
-#           echo "testMerge:   ${{ github.event.inputs.testMerge }}"
-#           echo "dryRun:      ${{ github.event.inputs.dryRun }}"
-#           echo "DEFAULT_REF: ${DEFAULT_REF}"
-#           echo "TEST_REF:    ${TEST_REF}"
-
-#       - name: Verify AUTH_TOKEN
-#         run: |
-#           expected="b7ff89ebb635bba5eac9652f5eae8a5123346c1da6ef42852d4494f58b0bf0cb"
-#           actual=$(echo "$AUTH_TOKEN" | sha256sum | awk '{print $1}' | tr -d '\r')
-#           if [ "$actual" != "$expected" ]; then
-#             echo "ERROR: Invalid AUTH_TOKEN" >&2
-#             exit 1
-#           fi
-
-#       - name: System Information
-#         run: |
-#           uname -a
-#           git --version
-#           gh --version
-#           printenv | sort
-
-#       - name: Clone repository
-#         run: |
-#           git clone https://${AUTH_TOKEN}@${CI_SERVER_HOST}/${GROUP}/${{ github.event.repository.name }}.git
-
-#       - name: Configure Git & Set REF
-#         run: |
-#           git config --global user.name "github-actions[bot]"
-#           git config --global user.email "41898282+github-actions[bot]@users.noreply.github.com"
-
-#           if [ "${{ github.event.inputs.testMerge }}" = "true" ]; then
-#             echo "REF=${TEST_REF}" >> $GITHUB_ENV
-#           else
-#             echo "REF=${DEFAULT_REF}" >> $GITHUB_ENV
-#           fi
-
-#       - name: Ensure REF is set
-#         run: |
-#           if [ -z "${REF}" ]; then
-#             echo "ERROR: REF not set" >&2
-#             exit 1
-#           fi
-#           echo "Using REF: ${REF}"
-
-#       - name: Checkout branch
-#         run: |
-#           cd ${{ github.event.repository.name }}
-#           git fetch origin
-#           git checkout ${REF} || git checkout -b ${REF}
-          
-#       - name: Sync subtrees
-#         shell: bash
-#         run: |
-#           # See .gitlab-ci.yml for the original script.
-#           set -euo pipefail
-
-#           cd ${{ github.event.repository.name }}
-
-#           JSON=".github/subtrees.json"
-
-#           export GIT_EDITOR=true
-
-#           # Read subtrees config
-#           mapfile -t entries < <(jq -r 'to_entries[] | "\(.value.prefix) \(.value.url)"' "${JSON}" | envsubst)
-
-#           for entry in "${entries[@]}"; do
-#             read -r prefix url <<< "$entry"
-#             echo "🧩 Pulling: $url into $prefix"
-#             git subtree pull --prefix "$prefix" --squash "$url" "$DEFAULT_REF"
-#           done
-
-#           if [ "${{ github.event.inputs.dryRun }}" = "true" ]; then
-#             echo "✅ Pull complete. Dry run enabled: skipping pushes"
-#             exit 0
-#           fi
-
-#           echo "✅ Pull complete. Pushing subtrees back to remotes..."
-
-#           for entry in "${entries[@]}"; do
-#             read -r prefix url <<< "$entry"
-#             echo "📤 Pushing $prefix to $url (branch: $REF)"
-#             git subtree push --prefix "$prefix" "$url" "$REF" > /dev/null 2>&1 || echo "⚠️ Push failed for $prefix" >&2
-#           done
-
-#           echo "Pushing to origin..."
-#           git push origin "${REF}"
-
-#           echo "✅ Sync complete."

From 9c5d9b3e6b2453ace717c7f1f5a6d7dff99e55a2 Mon Sep 17 00:00:00 2001
From: "Charlton, Scott R." <charlton@usgs.gov>
Date: Wed, 25 Jun 2025 14:29:02 -0600
Subject: [PATCH 311/384] Cleanup (#72)

---
 .github/workflows/subtree.yml | 162 ----------------------------------
 1 file changed, 162 deletions(-)

diff --git a/.github/workflows/subtree.yml b/.github/workflows/subtree.yml
index 08fb843a..43011de4 100644
--- a/.github/workflows/subtree.yml
+++ b/.github/workflows/subtree.yml
@@ -28,165 +28,3 @@ jobs:
           runNumber: ${{ github.run_number }}
           sshKey: ${{ secrets.SSH_PRIVATE_KEY }}
           repoOwner: ${{ github.repository_owner }}
-
-  # old-sync-subtrees:
-  #   runs-on: ubuntu-latest
-  #   container:
-  #     image: buildpack-deps:bionic-scm
-
-  #   steps:
-  #     - name: Test SSH Connection
-  #       shell: bash
-  #       env:
-  #         SSH_KEY: ${{ secrets.SSH_PRIVATE_KEY }}
-  #       run: |
-  #         set -euo pipefail
-  #         # echo "xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx"
-  #         # echo "USER: $USER"
-  #         echo "xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx"
-  #         echo "HOME: $HOME"
-  #         echo "xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx"
-  #         eval echo "~"
-  #         echo "xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx"
-  #         ## SSH_DIR="/root/.ssh"
-  #         SSH_DIR="$(getent passwd $(whoami) | cut -d: -f6)/.ssh"
-  #         KEY_PATH="${SSH_DIR}/id_ed25519"
-  #         mkdir -p "$SSH_DIR"
-  #         chmod 700 "$SSH_DIR"
-  #         echo "$SSH_KEY" > "$KEY_PATH"
-  #         chmod 600 "$KEY_PATH"
-  #         unset SSH_KEY
-  #         ssh-keyscan -t ed25519 github.com >> "${SSH_DIR}/known_hosts" 2>/dev/null
-  #         git clone git@github.com:usgs-coupled/iphreeqc.git
-  #         echo "xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx"
-  #         ssh -Tv git@github.com
-
-
-
-# name: Sync subtrees
-
-# on:
-#   workflow_dispatch:
-#     inputs:
-#       dryRun:
-#         description: 'If true, don’t push any changes (for testing only).'
-#         required: true
-#         default: true
-#         type: boolean
-#       testMerge:
-#         description: 'Run in test mode, pushing to a test branch.'
-#         required: true
-#         default: false
-#         type: boolean
-
-# env:
-#   CI_SERVER_HOST: github.com
-#   GROUP: ${{ github.repository_owner }}
-#   AUTH_TOKEN: "x-access-token:${{ secrets.X_ACCESS_TOKEN }}"
-#   DEFAULT_REF: ${{ github.event.repository.default_branch }}
-#   TEST_REF: _gha-${{ github.event.repository.name }}-sync-subtrees-${{ github.run_number }}
-
-# jobs:
-#   sync-subtrees:
-#     runs-on: ubuntu-latest
-#     container:
-#       image: buildpack-deps:bionic-scm
-
-#     steps:
-#       - name: Install GitHub CLI
-#         run: |
-#           apt-get update && apt-get install -y curl gettext jq unzip
-#           curl -fsSL https://github.com/cli/cli/releases/download/v2.74.0/gh_2.74.0_linux_amd64.tar.gz | tar -xz
-#           cp gh_*/bin/gh /usr/local/bin
-#           gh --version
-
-#       - name: Print Configuration
-#         run: |
-#           echo "testMerge:   ${{ github.event.inputs.testMerge }}"
-#           echo "dryRun:      ${{ github.event.inputs.dryRun }}"
-#           echo "DEFAULT_REF: ${DEFAULT_REF}"
-#           echo "TEST_REF:    ${TEST_REF}"
-
-#       - name: Verify AUTH_TOKEN
-#         run: |
-#           expected="b7ff89ebb635bba5eac9652f5eae8a5123346c1da6ef42852d4494f58b0bf0cb"
-#           actual=$(echo "$AUTH_TOKEN" | sha256sum | awk '{print $1}' | tr -d '\r')
-#           if [ "$actual" != "$expected" ]; then
-#             echo "ERROR: Invalid AUTH_TOKEN" >&2
-#             exit 1
-#           fi
-
-#       - name: System Information
-#         run: |
-#           uname -a
-#           git --version
-#           gh --version
-#           printenv | sort
-
-#       - name: Clone repository
-#         run: |
-#           git clone https://${AUTH_TOKEN}@${CI_SERVER_HOST}/${GROUP}/${{ github.event.repository.name }}.git
-
-#       - name: Configure Git & Set REF
-#         run: |
-#           git config --global user.name "github-actions[bot]"
-#           git config --global user.email "41898282+github-actions[bot]@users.noreply.github.com"
-
-#           if [ "${{ github.event.inputs.testMerge }}" = "true" ]; then
-#             echo "REF=${TEST_REF}" >> $GITHUB_ENV
-#           else
-#             echo "REF=${DEFAULT_REF}" >> $GITHUB_ENV
-#           fi
-
-#       - name: Ensure REF is set
-#         run: |
-#           if [ -z "${REF}" ]; then
-#             echo "ERROR: REF not set" >&2
-#             exit 1
-#           fi
-#           echo "Using REF: ${REF}"
-
-#       - name: Checkout branch
-#         run: |
-#           cd ${{ github.event.repository.name }}
-#           git fetch origin
-#           git checkout ${REF} || git checkout -b ${REF}
-          
-#       - name: Sync subtrees
-#         shell: bash
-#         run: |
-#           # See .gitlab-ci.yml for the original script.
-#           set -euo pipefail
-
-#           cd ${{ github.event.repository.name }}
-
-#           JSON=".github/subtrees.json"
-
-#           export GIT_EDITOR=true
-
-#           # Read subtrees config
-#           mapfile -t entries < <(jq -r 'to_entries[] | "\(.value.prefix) \(.value.url)"' "${JSON}" | envsubst)
-
-#           for entry in "${entries[@]}"; do
-#             read -r prefix url <<< "$entry"
-#             echo "🧩 Pulling: $url into $prefix"
-#             git subtree pull --prefix "$prefix" --squash "$url" "$DEFAULT_REF"
-#           done
-
-#           if [ "${{ github.event.inputs.dryRun }}" = "true" ]; then
-#             echo "✅ Pull complete. Dry run enabled: skipping pushes"
-#             exit 0
-#           fi
-
-#           echo "✅ Pull complete. Pushing subtrees back to remotes..."
-
-#           for entry in "${entries[@]}"; do
-#             read -r prefix url <<< "$entry"
-#             echo "📤 Pushing $prefix to $url (branch: $REF)"
-#             git subtree push --prefix "$prefix" "$url" "$REF" > /dev/null 2>&1 || echo "⚠️ Push failed for $prefix" >&2
-#           done
-
-#           echo "Pushing to origin..."
-#           git push origin "${REF}"
-
-#           echo "✅ Sync complete."

From 264db5ed7a41ee575f227d7cacedf0b61f40b1d5 Mon Sep 17 00:00:00 2001
From: "github-actions[bot]"
 <41898282+github-actions[bot]@users.noreply.github.com>
Date: Thu, 26 Jun 2025 00:18:26 +0000
Subject: [PATCH 312/384] Squashed 'src/' changes from b15a6bde..9545998b
MIME-Version: 1.0
Content-Type: text/plain; charset=UTF-8
Content-Transfer-Encoding: 8bit

9545998b Merge commit 'dc93b6ea031d5bfb9b1a211261364f25d9bfb426'
5f0ff470 Refactor GitHub Actions workflows for subtree management and add subtrees.json configuration
5824a7cd Merge commit 'febfa05e38044719e80b19c6a74a6070fce3c1e7'
142a8641 Merge commit 'ff1bded8415c84af23ef99cbd47c0a9ef7a69a76'
444ba08c Merge commit '35f13a0f66449dd0d7f01732a52d2c2078728e2a'
584bb5a6 Merge commit 'd3b4c500de84f4dd207eb30b3a612fac16db167d'
bc21c20a Merge commit '3e3c06308338cfdb1eda420553ff9b6058a95643'
8a45f9f2 Fix typos
0014b5b0 Merge commit '3e1c0d11a21bedfeb288ed4a8737d0a9287e2e7f'
8b212627 59 compiler error on macos (#60)
72075d5a Merge commit '21df9497a0c5083f8e6add67e29601662ff47598'
90b9269e Merge commit '5f272b1fe3cfa93d5e5512461e41d049fc3a00be'
092e3664 Merge commit 'e5c4d819de6ffc5246306e4ed4301c69d9754efa'
d1745978 Merge commit 'aa9d98adea8397aa2f047ceb93ccc18aa9e726a6'
7814bf74 Merge commit 'dfdd36142fe914b3e6b89a5c55abc2eb4df8e19e'
418104cb Merge commit 'c27bfc7b64e0b47c6bde0ea233919dfa87808993'
7f683b40 Merge commit '622bc5fb4cc8f67f9303e45c98397b97fe30822f'
0bd82175 Merge commit 'ca6b882bcab9708f90c8761e0d4a4d572c57fce7'
9fac273e Merge commit 'ce2280a77a81e5a8214ae01f97e9766e168327cf'
672e854d Merge commit '9782e02486e4dfbb3148cdd6c235422caa8c06e6'
aa8cdd01 Merge commit 'd7222e4f0b773e52ff448f83ba057ec492471ea1'
62ebb6ad Merge remote-tracking branch 'usgs-coupled/master'
1e41b0ca 50 apple clang 15 with c++11 or higher reports warnings wwritable strings in pbasiccpp (#57)
48ea6ea0 Merge commit '2d96a188772ef1fd12575913362d1fa01f198be8'
99e8a527 Merge pull request #48 from SpaceIm/fix/include-stddef-no-fortran
29f1d409 reorder classes in global_structures.h to avoid incomplete definitions
c2446417 add missing include of stddef.h in IPhreeqc.h if no fortran module
4c58a0f6 Merge commit '7c714dfbd3c917247c9c9346799bb3fa1b9dee16'
78f374b8 Merge commit '0e2456f051d9e2ad6f61f899721fa8ab2db1a30c'
05175294 Merge commit '231f8e36589ed86c2270d0915bb91cc74b4a15ef'
ab922805 Merge commit '1ec7448cb08f1cc2917b33e3337946a8da23208f'
a8ac4794 [iphreeqc] Fixed for R
ca0ba8d5 Merge commit 'ed24ec246bbfdcd57adbd0d4a9e8fe088a5de5b7'
051687d3 Merge commit '9ba726de0f8b36a9143922bf148f6a259982756a'
967cc4e6 Merge commit '7552f8f680a41d12454080cc1174765c86bb6354'
bbcb4c0e Merge commit '06332bcb62daece34f3818f46e11064a56799f23'
ad75e79e Merge commit '51648664f6f6550440d014f3a985ef9d575c02bd'
a162eb9e Merge commit 'fff75534d73a06719ce2fbb482f843e0fb9dc4c6'
fcaf4393 Merge commit '9882e3df3cca85659da2a430ffe240f895cdb272'
894d1c4d Merge commit 'a159b5af317ba8b61dd3a6c9242a98e76829467d'
01a8b140 Merge commit 'b1888bb5d68d0ae9736556acd5702d44448eb492'
1ba26537 Merge commit '799a4e7ee471ab80ac21f4dceb7233324576c6da'
ff966074 Merge commit '1d8783186c3d231e5ca909a0427cb33b2c29d558'
f23a7381 Merge commit 'ccdbd0ce2040eb00006775fe0cf2ab2faf4138b5'
15388e0f Merge commit '63ca4c7ef4b0202b4b6c6cd3463158dc10bfa758'
df6534c7 Merge commit '07f1d0d4680fe19cf1d77ea86b6485b319607f96'
7a6efcbd Merge commit 'b96cfe81141ed6734872794468ac9bb321ba9d8b'
2294b1ed Try this to fix warning on Darwin
d336cd67 fixed ‘nullptr’ was not declared in this scope on ubuntu-16.04
7824c9cb Merge commit '7f291d1c56070131ef8e5b665c58dfb953ec5ebd'
b9e89390 Merge commit '70279357596338c2e09bbe32fefe5417e82193df'
83b1930e Merge commit 'd554fc3acfdfbe18c34c6c527fc685643129db2b'
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4883e481 Merge commit '37276c050f8194055e00a875c185c4f0ffe38abf'
832810fc Merge commit '1b2eb6ca0dfb1229d50bcb58c12ac6d6f63bbe4c'
42ba2432 Merge commit '10bcb271d74cf65f6427a7293f1b32c043bc7180'
4662baee Updated to pass unit tests on linux Added two additional selected_output tests:   TestSelectedOutputFileMultipleRuns   TestGetSelectedOutputRowCountMultipleRuns
6721837c Fixed bug that caused selected_output to accumulate in selected_output storage
b4b9e7da Merge commit '1a3663493c8f6e1f9accef266dce18790271ca2b'
c9d004b6 Merge commit 'fb29ba4c3af45fd6745970fda308ff13353edc9c'
1b46a8dc Merge commit '8d6d4a6b4fae111d36a3225507095202e684a40f'
3415544f Merge commit '90ccb6dc2bfcd1b2fa9aa0492f4553cf4f598f49'
bdef7c5d Merge commit '0e67b4a4541435fa7c4f2c07a642c313d5e1ce1a'
90aef6de Merge commit 'c50de2e4a793129b1bf6d016c2ed405544bd21cd'
76d4300c Merge commit 'd83e815edb69ae222734ebc4168810cae56e3cec'
14b90528 Merge commit '0e6c28f22663d72c558025b5ae69ce50ac3b2f62'
0032f142 Merge commit '7c3113fb1d452576ff5b6f00a39665a3e3c6da54'
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116b83a3 Merge commit '05d97e8baf75ee7adbef8da4511ae9b4e3e0b9df'
05e4a4d4 Merge commit '4fde5d2a9901d22e50df7ddf66dfaf9f6b808d20'
84f3957b Merge commit 'a695dadce25bdb17da3d297bd07e0d7873b64d4b'
5c1f3f19 Merge commit 'ad57aa549f45beecd2ae1bb6f2bbb2508af4bba4'
f0a66171 [webmod] webmod-dist-windows-git fails to build on jenkins
cc6f024c Merge commit 'c9064048568876e0687e08d6d6c65ab67111b732'
895d5dd3 Merge commit 'ce82b6836a8ae0dc278903bc218e9465da62e8bd'
38db9f9e Merge commit '1a19a99b23a31a1268b50af5429b3a89ee8e6a84'
d70da60d Merge commit '90affba324b6d44f0703f8b703d94a038f291a1c'
602df248 Merge commit '15c997e31499728d7beb32a621ef522b1c72799a'
391ffd10 Merge commit '9fac4a5659c122db2b529cd16deef696af1496e6'
5dfa353b Merge commit '5bef6c5841bbcf3276ad78f81c77673aa43e25b5'
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963b9088 Merge commit 'a5c0125bc0670499ea06a874ed96f2e6fc5b3c45'
e60eb995 Merge commit 'eab05a830c0d10ca0eed06b7e4b917986b7b5e93'
00816dc6 [iphreeqc] Issue 8 -- change sprintf to snprintf for CRAN (#9)
8e55e49e Merge commit 'a284a4027629c14ed1dbc485b9aa448406e0acfd'
af34bf87 Merge commit '937409a9e6d4a687ec7691e24c401202359f5c09'
210dbba7 Merge commit '03171b2d91a8383671f4c4fa13d15ea44de687cf'
d4104547 Merge commit 'c995d50084cf598c12bdd45a585c8f67e999dc6e'
ab1c055d Merge commit '141cad01907c7aebf3d86161dc699d1e50e8aff0'
cc2c985a Merge commit '3ce6dfc59f237dc8788541d444a25693102a7208'
4d0e9a4c Merge commit '615fa476f56b91463f6c10e63b5266f412f87738'
eaff17f8 Merge commit 'f715edb5897985acf0692d2b0bde4ab34379469f'
2af383aa Merge commit '6e8b89a2ef1547d485ca8bd59016646bedbf746f'
6e8b89a2 Merge commit '2243d25babbc524e7875b3d591bb6b91c4399a95'
1c92ac16 Merge commit 'd3bdd8b54a3af64f157001e84f1f46cd1c4c89fc'
c7dfbb5f added newlines for CRAN
6f21dae9 Merge commit '60ad724c7a34fdd7a075e70da0e99a026d689bc2'
91823dd2 Merge commit '33f5157d8b000ea2b29ff1eef64e57761723ea31'
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b135aab8 Merge commit 'fd78a499d084fc606f2df44065602e4017a895e0'
75c4938f Merge commit '47a8b4e3d826313c9c42fd3e74472574fedb4b84'
893faff9 Merge commit 'd4dfe590eb539c35219174adf5314480eebdf7f8'
48f9f227 Merge commit 'afff58ffb022065fab2fe9b960633f0b86e2066b'
8e7f7de5 Merge commit '9b94f8be88ba1d2b73948f2ddb790fd976fe8e0a'
510744ef Merge commit '37de8fa93ce958aeed5e61f6b3b3e507f059257e'
cbc40fac Merge commit '5b7cf2f8f32d1df2855a34f51102876527236915'
a68b8821 Merge commit '2e334cb417d144fb082c88cfcf5661ffa0cfacb8'
eebc11b3 made tally_table a vector of class tally
f3e27fcb Merge commit 'aa62814aa6731a0b093267ec2d361d4837fa3ba9'
b8563691 Merge commit '2efc74230a9105f21920ee93317781e1c56e34d1'
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1371228f Merge commit '4a848dccec5e555fd493c1565b6cc1e0707caf05'
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a2974f37 Merge commit '2537a2c376658ea64bfaf37bc9738b76d71a787b'
acf0a143 Merge commit '4b9b99267b55b2c9ee5cbf96c4dff2cc1d946c40'
0abe01ca Merge commit 'bd0962591257268d0726bf54db1bbdc39f691ced'
fd0bc309 removed TESTING definition
c27e7010 updated for classify branch
7993336a Merge commit '2697dc958cee10b7a5fedeec8b98fbb2aa30f62a'
78223d97 Merge commit '0479fc1adaec4ef03f9d3755219119c118afc531'
5c0e7189 Merge commit '0aa30d21ac10b0ea13ad3cb1f701e7e3cac7eda7'
9dffd1b9 Merge commit '639490d0610cc02b8618567d95ff30833eafd6c2'
eb19293d Merge commit 'b1efa4f251731679e57d36e20579687b2d1efce2'
dabf07b5 Merge commit '4ca2e4e1f403f232428f1010ddaa422088b2f474'
cea69f62 Merge commit '7b0c2df096a26cb453170fe0a17c5e4d2fb8409e'
299be469 Merge commit 'de884e4e3637e62826fac1cea60d94759fb7a8cd'
30aece6c Merge commit '0c581ea4be8bceb2a122d409da9a8a2585c8daad'
e892cc16 Merge commit '8e9c5b3592fdf2b1b016a9da1d1e1f6f1c23ef45'
f686374e only call qsort with more than one element
b6a0f193 Merge commit 'c1c08f2f2d4a08ec86b46d70716fb709eb863e9c'
f03c3f7c Merge commit '3770354f0a980a6a5c3001bdf061d9543cb23c11'
29375bfc Merge commit 'ecbb26c3d7f6f15e97874b866b7b6b4a5be9a65d'
9ddd92f2 Merge commit '5688f837474cd7cda50564e379d291e9944a89fc'
d19a31a6 Merge commit '8c8f6fd176aa60c9e0349f0e79888e5d50aca079'
50e81af4 Merge commit 'd6e6d11b2868f770f394fd7f2635ddaaed6598df'
3d05ce17 Merge commit '710d0096aa62355bf6c212efb3f6f9392ccd3f37'
deec05fc Merge commit '62c51bb410b3f9fd18cc5a21b5341e9652089d86'
a75a9caa Merge commit '4473286a216928665f9c1b00932687c9945175a9'
0409a3ed Merge commit 'b9f44da20a78a23395d38205c001298f6a68bd0c'
dcd7188a Merge commit '20ab4be9f3235740e6ed5ede81bca488adffd991'
7ea1a6d4 Merge commit '2d2f55adc0376d3ba4bc366e0e8bcc44f658a9c7'
554256e3 Merge commit '33f589897a8e09ca3dd745b150f3eb6555347052'
d4a8833a Merge commit 'e224625f086369b838e5db00d5105b30f444b963'
fa25db5d Merge commit '50016849a03a70eeb0f714f23a3b56f1983a8189'
fb31cc38 [iphreeqc] updated image location
870f0f08 Merge commit '055ebf5c1ffe61bba8b37743f1bddd93007131b9'
0c9d4081 Merge commit '589d88ff89b061b46289530165ad032642fbdaa4'
b6fffd47 Merge commit 'f4bf55d7bf26ca64edec1836ca4d2708427962ce'
7cbba0ec Merge branch 'gtest' into 'master'
621401d3 reset for dlls
c03b987c Merge commit 'e904f5b730e622046aedacf704a6e888654c7517'
1f5428a9 Merge commit 'e562e09e9ae00671933f9800a302629f50d945dc'
53ad340b Merge commit 'ea2c663c90fe84a9c191eac91286bb2afed4bd15'
7faca848 Merge commit '0b0fced395d40a23a1eb8514688a812c13e4db02'
abb80b51 added src/phreeqcpp/common/PHRQ_exports.h
b030a0b9 Merge remote-tracking branch 'origin/master' into gtest
5ab593e6 Merge commit '18e137ff556c9e9410d9cb995bfc0369891bc484'
6e38872a Merge commit '3782d4420d3d6282315acfecf33b3c7e7da333d0'
c1077d70 Merge commit 'd4261840c7f7720e5a76a941790ce48d40480097'
99b48a4f Merge commit '6e7023f8428a4bfde82f7dc83287ae95b38f1d6b'
c4599034 added googletest and fixed some minor bugs
e221f73c implemented Get/SetErrorOn
75f4ab0b Merge commit 'b138ed208df65cd4653ea7a2e07332a3d3e1c8b2'
57cf38dd Merge commit '5631ce1e56cda328e8efac33a0ee998a7fd27489'
fb6c36a7 Merge commit '9d480bc124a4e9e979b4995476d086f90e3833e7'
24d69a05 Merge commit 'ea21e58a8f9bd9ae4de057ca2422d8a4f399826c'
5d70f691 Merge commit '9029c2bcba781cba475c035d5fb81f83c8ec56fa'
a19f9e7e Merge commit '74b541d42e40ef1ed8df0bfba9826e55b046e9f0'
bef8a01c Merge commit '1c3edaa7473043f049372de76a3d622b45d3fed3'
c41548d3 Merge commit '89ca3d279fed2341cf35bc240da008836972fc7e'
c7f9087c Merge commit 'a208e3948a804c8fb689fa980739e341b6696a32'
fa9c36cf Merge commit 'a4c582649b4aae5e535960843a7d71567ac3d12e'
939f7ed8 Merge commit '090f5e682b8b44251566a2624fe8189744f727c5'
981dd81e Merge commit '9bcc875c9ed6ddb30a29500ca89de8f9281bac80'
1bd3f958 Merge commit '8e901d060dba068ab2390e9917de4cee52c4979c'
40edae93 Merge commit 'bb5bcbf15eb0ff4efe3dceb70b3682fd6a59f47f'
eff757c8 Merge commit '108755553045b7943d024ecd512cddb233ee9c63'
22ec3a55 Merge commit '92807718ee036df029c57351fdd15b4a456d4496'
d5e6c6b7 Merge commit 'efbddbf6dc5b3bca3076b50d39c42a196ae551c8'
d48de197 Merge commit 'eed9de906915d10ceaf4ec3df3bf5ee3132ad80b'
5f653835 Added .gitlab-ci.yml
918da84d Merge commit '757927da596446462e8daceb57b20bba2c591f33'
bc0a05cc Merge commit 'aa963a9cae20b9634b4c41e7b6387a2b22b28445'
c5ff2477 Merge commit '0366caf10b0748d78cb718898c714e1397a008b4'
49681a22 Merge commit 'd97736a3a718c05c91a3aa6eb567c18538464436'
10163985 Merge commit 'd0e5bac5843adf417da9a722e8f8ae8405442d26'
9d49905c IPhreeqc: ifdef'd out references to std::cerr and std::cout
f6023203 Merge commit 'e5bf8b0aa61996d6b4ee40820a7b7f79cb649444'
077fbf97 Merge commit 'fd242bd33f1f6b3b91cd6d4f5a5336db0edfa81e'
1ab3235e Merge commit '3049467b561ef8176c81341b76b883b2179380f2'
9a6afb37 Merge commit 'd7188d25f30f33d2158082341224dda94f4bc1cc'
589d6ba5 Merge commit '679c637ed207c2a2418be64d4ee1ca140073ba90'
d7ab7115 Merge commit 'd8ba4ac6103d1c7c360f637fddab0625bc616878'
545e81ba Merge commit '63108ac76d6fa7c378c21690b6342333c4cb446c'
82dc185a Merge commit '86888c465e9f7ff2ab6e5dfea003fc6ba73383b6'
a18a3a3b Merge commit '26c751fd7e74b54a4e51859b0fcb35dc5c059558'
cde1f9fa Merge commit 'd9a6717e802cbfebd983b9b2b2bca59508b732f6'
a83306d3 Merge commit '86c543395fda4a9fe20062975c117edfca880c9d'
3a7b01f3 Merge remote-tracking branch 'coupled/master'
183eaeee CRAN: replaced deprecated std::ptr_fun with lambda function
e0e589f7 Merge commit '5b3379b947de79f9182a880a74500f50dc234f54'
957b1211 Merge commit '67342a4d0414680313fce8eca4c7f81c67b49004'
0b392972 Merge commit '8412823930dd6ea12f1be8dbbe64c50354748df2'
7ff05ddc Merge commit '5a46f0d778ddd534e263fa93df8e4d0baab370a3'
5a43b70d Merge commit 'aa34ac11538c27f39c44c34938411f1e00afce19'
79896027 Merge commit '79c28e50c1ac44195f0aafc8279f601f1f40c836'
027862ac Merge commit '94155a63c62b057011f9c961e240e0e04721ca05'
5b1de2f7 Merge commit '51fbb3d5b08d20592bbc358d2f7ca25b75c74691'
788a8426 Merge commit '1e4a2941b3b1d0cecacd0bba8c0252b87e74dca8'
b38349aa Merge commit '3b7308661a560e4d0984da531dbeb155a2420d1a'
2431c5b3 Merge commit 'f0c3701bdee8ef3901b9b50698eb46b61574d086'
f485cbe9 Merge branch 'issue-3' into 'master'
9cbf676d Merge commit 'fbde6453ae53afa9bd4910ff00b48ecccc1153b8'
7237eb26 Merge branch 'issue-2' into 'master'
e3ea51f8 Fixed -Wcatch-value warnings reported by CRAN
d157977b Merge commit '548aead510d42fd3998eb74be8a5f94396c69bea'
1eb3ed94 Merge commit '12df06b34cba4744a36bf519bb7298caf98a320a'
1bbc0044 Merge commit '43386a0bc4d26c2891a23c27cfb2bae0f6cec9eb'
f5695865 Merge commit 'f90fc5afeaa5347ef057416551bb406e8ce5d855'
4c7946af Added code to record git commit hash
ad4fc43e Merge commit '1a4422b8af0f7801aa8cfcff161804516ac50910'
6091a42e Merge commit '1bfc9f49d032d42460c4e993f3aafc8a3f341625'
8170cb98 Merge commit '749c3e09ee53cd345d1375e72ebf3c10591581b2'
eefd6bfa Merge commit '1150a4a2aa4b6957fbf8bb2cf1d0c58ce8cf81d5'
fdb8d137 Merge commit 'c2dada993c2edb3f80f9bae636ace9b099073051'
85c8d55a Merge commit '4235170d91bbc77f6775c141ada27b130518329b'
a8730c6e Merge commit '65dbd2c15b866dd75bc66faab28f0761ebaf348d'
c1c6ca18 Merge commit '6e92ecf9efab80668453622bc42226616043320e'
bf865f6a Merge commit 'dbefc44f31ee85768c0ac5a2f9eeba05c525eabe'
9e0bf943 Merge commit 'c83e4bf78e37924add9da5889dc133e335d3efe6'
a69488c6 Merge commit 'c4fa021ec11b89ab9f4498823409abae9c256d1b'
39d69af2 Merge commit 'ec4ec0a3cb6abe172788ffc9d7db5d183390b4da'
30ae101a Merge commit '3a0292c6956e0bb4d9bf1e9b4bed9831ac517d39'
da6660ae Merge commit '7b836dd6cffc6e52c29192e6ae7583044c27cadb'
bda358e2 Merge commit 'b3e7b2eca602b628e05c15dd920a1cb470980736'
d667690f Merge commit 'ae05e0a661652f55323bd8f394a8907b01df36ad'
a56973f6 Merge branch 'cran-warnings' into 'master'
e5a7fa63 [IPhreeqc] added parens for clang++ -Wlogical-op-parentheses
088f389c Merge commit '113fd9aa5ed6507dabd3364a831d8bcbc9cf17c4'
0f7b19ad Merge commit '6894b4a7b1ef73cae9d582609173cb84f52e5b3c'
c6865539 Merge commit 'd96f386211ad5fbace94d550ca371d9eacb3262f'
f2e39872 removed register keywords and updated for misc clang warnings
487accaf Merge commit 'ebeddcde9d54e3e79c8923496a0b7573432d9388'

git-subtree-dir: src
git-subtree-split: 9545998b7058790c2d5523f0191ed0ffc44ae44c
---
 .github/subtrees.json               |  6 ++++++
 .github/workflows/lint-subtrees.yml | 20 ++++++++++++++++++++
 2 files changed, 26 insertions(+)
 create mode 100644 .github/subtrees.json
 create mode 100644 .github/workflows/lint-subtrees.yml

diff --git a/.github/subtrees.json b/.github/subtrees.json
new file mode 100644
index 00000000..3b8b0086
--- /dev/null
+++ b/.github/subtrees.json
@@ -0,0 +1,6 @@
+[
+  {
+    "prefix": "phreeqcpp",
+    "url": "git@${CI_SERVER_HOST}:${GROUP}-subtrees/phreeqc3-src.git"
+  }
+]
\ No newline at end of file
diff --git a/.github/workflows/lint-subtrees.yml b/.github/workflows/lint-subtrees.yml
new file mode 100644
index 00000000..afa1f2f4
--- /dev/null
+++ b/.github/workflows/lint-subtrees.yml
@@ -0,0 +1,20 @@
+name: Lint subtrees.json
+
+on:
+  pull_request:
+    paths:
+      - '.github/subtrees.json'
+  workflow_call:
+  workflow_dispatch:
+
+jobs:
+  lint-subtrees:
+    runs-on: ubuntu-latest
+    env:
+      CI_SERVER_HOST: github.com
+      GROUP: ${{ github.repository_owner }}
+      SSH_PRIVATE_KEY: ${{ secrets.SSH_PRIVATE_KEY }}
+    steps:
+      - uses: usgs-coupled/sync-subtrees-action/lint-subtrees/@main
+        with:
+          ssh-private-key: ${{ secrets.SSH_PRIVATE_KEY }}

From 340a98787f19221e16cb4deeb2564a3a1e91e53f Mon Sep 17 00:00:00 2001
From: "github-actions[bot]"
 <41898282+github-actions[bot]@users.noreply.github.com>
Date: Thu, 26 Jun 2025 00:18:32 +0000
Subject: [PATCH 313/384] Squashed 'examples/com/' changes from
 a0ea2708..f9d9549b

f9d9549b Merge commit 'fc1d6ef789171ce6feef8a7ad5fe0ce298a2a4d9'
26ffbfee Fix typos
f7a1be4e Merge commit 'e9b2c29221ea97c7fbab9fdfced5fed601ea2e0f'
b56d60a6 Merge commit 'ce6d37c593b1ba9c23cad05228bd1f57b50d5ccc'
e007a52c Updated for phreeqc changes Introduce end-of-line normalization for CMakeLists.txt
1cce1503 Merge commit '59900306d4ccdc5f16a8ea479c234b7d4640dcf2'
bffad8cc Added sleeps after curl -X POST
bef44883 Merge commit 'f4cdf1a12b67211e0dc567bcd80d8718963da0c3'
d98a0029 Merge commit 'a0ef46490f40ab0828b1a025da7d7dc00f407c98'
77aa5731 [iphreeqc] updated image location
7668c4c6 Merge commit 'fae004f42baa79cb40476a1814ffbf1278871c5f'
f7313acf Merge commit 'a1cf1e608ea822184059a4c93887c025f983bbfe'
030fa168 Merge commit '0163f911a4a33619d6e0960c24b6707bc27f8c61'
e1424d55 Merge commit '32073de75198725fcc69bfbe814941aecfdf6ba8'
195c800f Added .gitlab-ci.yml

git-subtree-dir: examples/com
git-subtree-split: f9d9549bf30116e33f20721af068979ec4ca5d6d

From 250d1f1f8768c44334f3a8d2e300d125c8fbd28f Mon Sep 17 00:00:00 2001
From: "Charlton, Scott R." <charlton.scott.dev@gmail.com>
Date: Wed, 25 Jun 2025 23:11:29 -0600
Subject: [PATCH 314/384] Fix parameter names in sync-subtrees-action
 configuration in GitHub Actions workflow

---
 .github/workflows/subtree.yml | 8 ++++----
 1 file changed, 4 insertions(+), 4 deletions(-)

diff --git a/.github/workflows/subtree.yml b/.github/workflows/subtree.yml
index 43011de4..52217a61 100644
--- a/.github/workflows/subtree.yml
+++ b/.github/workflows/subtree.yml
@@ -23,8 +23,8 @@ jobs:
         with:
           dryRun: ${{ inputs.dryRun }}
           testMerge: ${{ inputs.testMerge }}
-          repoName: ${{ github.event.repository.name }}
+          github_token: ${{ secrets.GITHUB_TOKEN }}
+          repository_name: ${{ github.event.repository.name }}
           defaultRef: ${{ github.event.repository.default_branch }}
-          runNumber: ${{ github.run_number }}
-          sshKey: ${{ secrets.SSH_PRIVATE_KEY }}
-          repoOwner: ${{ github.repository_owner }}
+          run_number: ${{ github.run_number }}
+          ssh_private_key: ${{ secrets.SSH_PRIVATE_KEY }}

From 6dc392967d281e48b7ddf9091ea2facce7d02781 Mon Sep 17 00:00:00 2001
From: "Charlton, Scott R." <charlton.scott.dev@gmail.com>
Date: Wed, 25 Jun 2025 23:20:20 -0600
Subject: [PATCH 315/384] Fix parameter name for default branch in
 sync-subtrees-action configuration

---
 .github/workflows/subtree.yml | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/.github/workflows/subtree.yml b/.github/workflows/subtree.yml
index 52217a61..5fd76582 100644
--- a/.github/workflows/subtree.yml
+++ b/.github/workflows/subtree.yml
@@ -25,6 +25,6 @@ jobs:
           testMerge: ${{ inputs.testMerge }}
           github_token: ${{ secrets.GITHUB_TOKEN }}
           repository_name: ${{ github.event.repository.name }}
-          defaultRef: ${{ github.event.repository.default_branch }}
+          default_branch: ${{ github.event.repository.default_branch }}
           run_number: ${{ github.run_number }}
           ssh_private_key: ${{ secrets.SSH_PRIVATE_KEY }}

From 365c9646e2e86f5618240189f50fd1009656d127 Mon Sep 17 00:00:00 2001
From: "Charlton, Scott R." <charlton.scott.dev@gmail.com>
Date: Thu, 26 Jun 2025 11:51:38 -0600
Subject: [PATCH 316/384] Update SSH private key secret reference in
 sync-subtrees-action configuration

---
 .github/workflows/subtree.yml | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/.github/workflows/subtree.yml b/.github/workflows/subtree.yml
index 5fd76582..14b13263 100644
--- a/.github/workflows/subtree.yml
+++ b/.github/workflows/subtree.yml
@@ -27,4 +27,4 @@ jobs:
           repository_name: ${{ github.event.repository.name }}
           default_branch: ${{ github.event.repository.default_branch }}
           run_number: ${{ github.run_number }}
-          ssh_private_key: ${{ secrets.SSH_PRIVATE_KEY }}
+          ssh_private_key: ${{ secrets.SCHARLTON2_SSH_PRIVATE_KEY }}

From e6661a8fba6b120fbc3325347b1a9448e6434588 Mon Sep 17 00:00:00 2001
From: "Charlton, Scott R." <charlton.scott.dev@gmail.com>
Date: Thu, 26 Jun 2025 12:18:10 -0600
Subject: [PATCH 317/384] Add comment to clarify purpose of linting workflow
 for subtrees.json

---
 .github/workflows/lint-subtrees.yml | 1 +
 1 file changed, 1 insertion(+)

diff --git a/.github/workflows/lint-subtrees.yml b/.github/workflows/lint-subtrees.yml
index afa1f2f4..0f34563b 100644
--- a/.github/workflows/lint-subtrees.yml
+++ b/.github/workflows/lint-subtrees.yml
@@ -1,3 +1,4 @@
+# This workflow lints the subtrees.json file to ensure it is valid and up-to-date.
 name: Lint subtrees.json
 
 on:

From 02c5a6472fcbc888039cf0b1159757b3c7a2fcf5 Mon Sep 17 00:00:00 2001
From: "github-actions[bot]"
 <41898282+github-actions[bot]@users.noreply.github.com>
Date: Thu, 26 Jun 2025 18:19:20 +0000
Subject: [PATCH 318/384] Squashed 'src/' changes from 9545998b..e6661a8f

e6661a8f Add comment to clarify purpose of linting workflow for subtrees.json

git-subtree-dir: src
git-subtree-split: e6661a8fba6b120fbc3325347b1a9448e6434588
---
 .github/workflows/lint-subtrees.yml | 1 +
 1 file changed, 1 insertion(+)

diff --git a/.github/workflows/lint-subtrees.yml b/.github/workflows/lint-subtrees.yml
index afa1f2f4..0f34563b 100644
--- a/.github/workflows/lint-subtrees.yml
+++ b/.github/workflows/lint-subtrees.yml
@@ -1,3 +1,4 @@
+# This workflow lints the subtrees.json file to ensure it is valid and up-to-date.
 name: Lint subtrees.json
 
 on:

From 470638d989483487fb560f5f4cfeec8f87a52de3 Mon Sep 17 00:00:00 2001
From: "Charlton, Scott R." <charlton.scott.dev@gmail.com>
Date: Thu, 26 Jun 2025 12:23:54 -0600
Subject: [PATCH 319/384] Add clarification comment for linting workflow in
 lint-subtrees.yml

---
 .github/workflows/lint-subtrees.yml | 1 +
 1 file changed, 1 insertion(+)

diff --git a/.github/workflows/lint-subtrees.yml b/.github/workflows/lint-subtrees.yml
index 0f34563b..abc0e4ee 100644
--- a/.github/workflows/lint-subtrees.yml
+++ b/.github/workflows/lint-subtrees.yml
@@ -1,4 +1,5 @@
 # This workflow lints the subtrees.json file to ensure it is valid and up-to-date.
+# It is triggered on pull requests that modify the subtrees.json file or can be run manually
 name: Lint subtrees.json
 
 on:

From 966b0fc85125fd0de3a54462b764dd09a76dfb96 Mon Sep 17 00:00:00 2001
From: "Charlton, Scott R." <charlton.scott.dev@gmail.com>
Date: Thu, 26 Jun 2025 12:25:56 -0600
Subject: [PATCH 320/384] Fix SSH private key secret reference in
 sync-subtrees-action configuration

---
 .github/workflows/subtree.yml | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/.github/workflows/subtree.yml b/.github/workflows/subtree.yml
index 14b13263..5fd76582 100644
--- a/.github/workflows/subtree.yml
+++ b/.github/workflows/subtree.yml
@@ -27,4 +27,4 @@ jobs:
           repository_name: ${{ github.event.repository.name }}
           default_branch: ${{ github.event.repository.default_branch }}
           run_number: ${{ github.run_number }}
-          ssh_private_key: ${{ secrets.SCHARLTON2_SSH_PRIVATE_KEY }}
+          ssh_private_key: ${{ secrets.SSH_PRIVATE_KEY }}

From 6a325b52d5ee1821aa7de84d111c6354e36fb0d6 Mon Sep 17 00:00:00 2001
From: "github-actions[bot]"
 <41898282+github-actions[bot]@users.noreply.github.com>
Date: Thu, 26 Jun 2025 18:27:07 +0000
Subject: [PATCH 321/384] Squashed 'src/' changes from e6661a8f..470638d9

470638d9 Add clarification comment for linting workflow in lint-subtrees.yml

git-subtree-dir: src
git-subtree-split: 470638d989483487fb560f5f4cfeec8f87a52de3
---
 .github/workflows/lint-subtrees.yml | 1 +
 1 file changed, 1 insertion(+)

diff --git a/.github/workflows/lint-subtrees.yml b/.github/workflows/lint-subtrees.yml
index 0f34563b..abc0e4ee 100644
--- a/.github/workflows/lint-subtrees.yml
+++ b/.github/workflows/lint-subtrees.yml
@@ -1,4 +1,5 @@
 # This workflow lints the subtrees.json file to ensure it is valid and up-to-date.
+# It is triggered on pull requests that modify the subtrees.json file or can be run manually
 name: Lint subtrees.json
 
 on:

From 64825ec73cbad2a119fb60c270431b5a5fd0e7db Mon Sep 17 00:00:00 2001
From: "Charlton, Scott R." <charlton.scott.dev@gmail.com>
Date: Thu, 26 Jun 2025 12:40:11 -0600
Subject: [PATCH 322/384] Add comment to clarify manual trigger for linting
 workflow in lint-subtrees.yml

---
 .github/workflows/lint-subtrees.yml | 1 +
 1 file changed, 1 insertion(+)

diff --git a/.github/workflows/lint-subtrees.yml b/.github/workflows/lint-subtrees.yml
index abc0e4ee..d151eb8d 100644
--- a/.github/workflows/lint-subtrees.yml
+++ b/.github/workflows/lint-subtrees.yml
@@ -1,5 +1,6 @@
 # This workflow lints the subtrees.json file to ensure it is valid and up-to-date.
 # It is triggered on pull requests that modify the subtrees.json file or can be run manually
+# via the GitHub Actions UI.
 name: Lint subtrees.json
 
 on:

From 9ace336e12b63a70cd92fdf16ea7bff9008de850 Mon Sep 17 00:00:00 2001
From: "Charlton, Scott R." <charlton.scott.dev@gmail.com>
Date: Thu, 26 Jun 2025 12:48:40 -0600
Subject: [PATCH 323/384] Update SSH private key secret reference in
 sync-subtrees-action configuration

---
 .github/workflows/subtree.yml | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/.github/workflows/subtree.yml b/.github/workflows/subtree.yml
index 5fd76582..14b13263 100644
--- a/.github/workflows/subtree.yml
+++ b/.github/workflows/subtree.yml
@@ -27,4 +27,4 @@ jobs:
           repository_name: ${{ github.event.repository.name }}
           default_branch: ${{ github.event.repository.default_branch }}
           run_number: ${{ github.run_number }}
-          ssh_private_key: ${{ secrets.SSH_PRIVATE_KEY }}
+          ssh_private_key: ${{ secrets.SCHARLTON2_SSH_PRIVATE_KEY }}

From c73b98be10295f3ea185b6342a3a2853c89affd3 Mon Sep 17 00:00:00 2001
From: "github-actions[bot]"
 <41898282+github-actions[bot]@users.noreply.github.com>
Date: Thu, 26 Jun 2025 18:49:41 +0000
Subject: [PATCH 324/384] Squashed 'src/' changes from 470638d9..64825ec7

64825ec7 Add comment to clarify manual trigger for linting workflow in lint-subtrees.yml

git-subtree-dir: src
git-subtree-split: 64825ec73cbad2a119fb60c270431b5a5fd0e7db
---
 .github/workflows/lint-subtrees.yml | 1 +
 1 file changed, 1 insertion(+)

diff --git a/.github/workflows/lint-subtrees.yml b/.github/workflows/lint-subtrees.yml
index abc0e4ee..d151eb8d 100644
--- a/.github/workflows/lint-subtrees.yml
+++ b/.github/workflows/lint-subtrees.yml
@@ -1,5 +1,6 @@
 # This workflow lints the subtrees.json file to ensure it is valid and up-to-date.
 # It is triggered on pull requests that modify the subtrees.json file or can be run manually
+# via the GitHub Actions UI.
 name: Lint subtrees.json
 
 on:

From 904e9b35956736d21020b31ec622eafc7d7d4c30 Mon Sep 17 00:00:00 2001
From: "Charlton, Scott R." <charlton.scott.dev@gmail.com>
Date: Thu, 26 Jun 2025 19:05:18 -0600
Subject: [PATCH 325/384] Fix SSH private key secret reference in
 sync-subtrees-action configuration

---
 .github/workflows/subtree.yml | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/.github/workflows/subtree.yml b/.github/workflows/subtree.yml
index 14b13263..5fd76582 100644
--- a/.github/workflows/subtree.yml
+++ b/.github/workflows/subtree.yml
@@ -27,4 +27,4 @@ jobs:
           repository_name: ${{ github.event.repository.name }}
           default_branch: ${{ github.event.repository.default_branch }}
           run_number: ${{ github.run_number }}
-          ssh_private_key: ${{ secrets.SCHARLTON2_SSH_PRIVATE_KEY }}
+          ssh_private_key: ${{ secrets.SSH_PRIVATE_KEY }}

From 9afaa30df10999663473b53c5863c777af9b1ae4 Mon Sep 17 00:00:00 2001
From: "Charlton, Scott R." <charlton.scott.dev@gmail.com>
Date: Thu, 26 Jun 2025 19:10:03 -0600
Subject: [PATCH 326/384] Add comment to clarify the use of
 sync-subtrees-action in lint-subtrees.yml

---
 .github/workflows/lint-subtrees.yml | 1 +
 1 file changed, 1 insertion(+)

diff --git a/.github/workflows/lint-subtrees.yml b/.github/workflows/lint-subtrees.yml
index d151eb8d..b5574fd7 100644
--- a/.github/workflows/lint-subtrees.yml
+++ b/.github/workflows/lint-subtrees.yml
@@ -1,6 +1,7 @@
 # This workflow lints the subtrees.json file to ensure it is valid and up-to-date.
 # It is triggered on pull requests that modify the subtrees.json file or can be run manually
 # via the GitHub Actions UI.
+# The workflow uses the usgs-coupled/sync-subtrees-action to perform the linting.
 name: Lint subtrees.json
 
 on:

From f2ee6230bc27cebfd005d29f2f1c4ad4fb2ed82e Mon Sep 17 00:00:00 2001
From: "github-actions[bot]"
 <41898282+github-actions[bot]@users.noreply.github.com>
Date: Fri, 27 Jun 2025 01:14:06 +0000
Subject: [PATCH 327/384] Squashed 'src/' changes from 64825ec7..9afaa30d

9afaa30d Add comment to clarify the use of sync-subtrees-action in lint-subtrees.yml

git-subtree-dir: src
git-subtree-split: 9afaa30df10999663473b53c5863c777af9b1ae4
---
 .github/workflows/lint-subtrees.yml | 1 +
 1 file changed, 1 insertion(+)

diff --git a/.github/workflows/lint-subtrees.yml b/.github/workflows/lint-subtrees.yml
index d151eb8d..b5574fd7 100644
--- a/.github/workflows/lint-subtrees.yml
+++ b/.github/workflows/lint-subtrees.yml
@@ -1,6 +1,7 @@
 # This workflow lints the subtrees.json file to ensure it is valid and up-to-date.
 # It is triggered on pull requests that modify the subtrees.json file or can be run manually
 # via the GitHub Actions UI.
+# The workflow uses the usgs-coupled/sync-subtrees-action to perform the linting.
 name: Lint subtrees.json
 
 on:

From 990fca2df9f8bbea97a7a772773f6c64d54f5fe4 Mon Sep 17 00:00:00 2001
From: "Charlton, Scott R." <charlton@usgs.gov>
Date: Fri, 27 Jun 2025 20:42:18 -0600
Subject: [PATCH 328/384] Refactor code structure for improved readability and
 maintainability (#73)

The GitHub Actions workflow configuration for `sync-subtrees-action` was cleaned up by modifying parameter names and updating the SSH private key secret.
---
 .github/workflows/subtree.yml | 10 +++++-----
 1 file changed, 5 insertions(+), 5 deletions(-)

diff --git a/.github/workflows/subtree.yml b/.github/workflows/subtree.yml
index 43011de4..5fd76582 100644
--- a/.github/workflows/subtree.yml
+++ b/.github/workflows/subtree.yml
@@ -23,8 +23,8 @@ jobs:
         with:
           dryRun: ${{ inputs.dryRun }}
           testMerge: ${{ inputs.testMerge }}
-          repoName: ${{ github.event.repository.name }}
-          defaultRef: ${{ github.event.repository.default_branch }}
-          runNumber: ${{ github.run_number }}
-          sshKey: ${{ secrets.SSH_PRIVATE_KEY }}
-          repoOwner: ${{ github.repository_owner }}
+          github_token: ${{ secrets.GITHUB_TOKEN }}
+          repository_name: ${{ github.event.repository.name }}
+          default_branch: ${{ github.event.repository.default_branch }}
+          run_number: ${{ github.run_number }}
+          ssh_private_key: ${{ secrets.SSH_PRIVATE_KEY }}

From 281360bcc16c046fadb8912ef307ece67fc08ec8 Mon Sep 17 00:00:00 2001
From: "Charlton, Scott R." <charlton.scott.dev@gmail.com>
Date: Fri, 27 Jun 2025 20:55:06 -0600
Subject: [PATCH 329/384] Remove SSH_PRIVATE_KEY environment variable from
 lint-subtrees workflows

---
 .github/workflows/lint-subtrees.yml     | 1 -
 src/.github/workflows/lint-subtrees.yml | 1 -
 2 files changed, 2 deletions(-)

diff --git a/.github/workflows/lint-subtrees.yml b/.github/workflows/lint-subtrees.yml
index afa1f2f4..11c55ecc 100644
--- a/.github/workflows/lint-subtrees.yml
+++ b/.github/workflows/lint-subtrees.yml
@@ -13,7 +13,6 @@ jobs:
     env:
       CI_SERVER_HOST: github.com
       GROUP: ${{ github.repository_owner }}
-      SSH_PRIVATE_KEY: ${{ secrets.SSH_PRIVATE_KEY }}
     steps:
       - uses: usgs-coupled/sync-subtrees-action/lint-subtrees/@main
         with:
diff --git a/src/.github/workflows/lint-subtrees.yml b/src/.github/workflows/lint-subtrees.yml
index b5574fd7..d151eb8d 100644
--- a/src/.github/workflows/lint-subtrees.yml
+++ b/src/.github/workflows/lint-subtrees.yml
@@ -1,7 +1,6 @@
 # This workflow lints the subtrees.json file to ensure it is valid and up-to-date.
 # It is triggered on pull requests that modify the subtrees.json file or can be run manually
 # via the GitHub Actions UI.
-# The workflow uses the usgs-coupled/sync-subtrees-action to perform the linting.
 name: Lint subtrees.json
 
 on:

From ae645ff334ebdaf4b9e420b721d8719bd4a63996 Mon Sep 17 00:00:00 2001
From: "Charlton, Scott R" <charlton.scott.dev@gmail.com>
Date: Fri, 27 Jun 2025 20:55:06 -0600
Subject: [PATCH 330/384] Remove SSH_PRIVATE_KEY environment variable from
 lint-subtrees workflows

---
 .github/workflows/lint-subtrees.yml | 1 -
 1 file changed, 1 deletion(-)

diff --git a/.github/workflows/lint-subtrees.yml b/.github/workflows/lint-subtrees.yml
index b5574fd7..d151eb8d 100644
--- a/.github/workflows/lint-subtrees.yml
+++ b/.github/workflows/lint-subtrees.yml
@@ -1,7 +1,6 @@
 # This workflow lints the subtrees.json file to ensure it is valid and up-to-date.
 # It is triggered on pull requests that modify the subtrees.json file or can be run manually
 # via the GitHub Actions UI.
-# The workflow uses the usgs-coupled/sync-subtrees-action to perform the linting.
 name: Lint subtrees.json
 
 on:

From d24994e83f58568001fe246aad0e80ecc04c479e Mon Sep 17 00:00:00 2001
From: "Charlton, Scott R." <charlton.scott.dev@gmail.com>
Date: Fri, 27 Jun 2025 20:57:46 -0600
Subject: [PATCH 331/384] Remove SSH_PRIVATE_KEY environment variable from
 lint-subtrees workflow

---
 src/.github/workflows/lint-subtrees.yml | 1 -
 1 file changed, 1 deletion(-)

diff --git a/src/.github/workflows/lint-subtrees.yml b/src/.github/workflows/lint-subtrees.yml
index d151eb8d..bbd37c26 100644
--- a/src/.github/workflows/lint-subtrees.yml
+++ b/src/.github/workflows/lint-subtrees.yml
@@ -16,7 +16,6 @@ jobs:
     env:
       CI_SERVER_HOST: github.com
       GROUP: ${{ github.repository_owner }}
-      SSH_PRIVATE_KEY: ${{ secrets.SSH_PRIVATE_KEY }}
     steps:
       - uses: usgs-coupled/sync-subtrees-action/lint-subtrees/@main
         with:

From 29c7e04b5c55d4508bb78bc4663b05aac1a5691a Mon Sep 17 00:00:00 2001
From: "Charlton, Scott R" <charlton.scott.dev@gmail.com>
Date: Fri, 27 Jun 2025 20:57:46 -0600
Subject: [PATCH 332/384] Remove SSH_PRIVATE_KEY environment variable from
 lint-subtrees workflow

---
 .github/workflows/lint-subtrees.yml | 1 -
 1 file changed, 1 deletion(-)

diff --git a/.github/workflows/lint-subtrees.yml b/.github/workflows/lint-subtrees.yml
index d151eb8d..bbd37c26 100644
--- a/.github/workflows/lint-subtrees.yml
+++ b/.github/workflows/lint-subtrees.yml
@@ -16,7 +16,6 @@ jobs:
     env:
       CI_SERVER_HOST: github.com
       GROUP: ${{ github.repository_owner }}
-      SSH_PRIVATE_KEY: ${{ secrets.SSH_PRIVATE_KEY }}
     steps:
       - uses: usgs-coupled/sync-subtrees-action/lint-subtrees/@main
         with:

From 9b01d8b5b547003884c7bf221818858e33310672 Mon Sep 17 00:00:00 2001
From: "Charlton, Scott R." <charlton.scott.dev@gmail.com>
Date: Fri, 27 Jun 2025 21:16:45 -0600
Subject: [PATCH 333/384] Remove unused GITHUB_TOKEN from sync-subtrees
 workflow

---
 .github/workflows/subtree.yml | 1 -
 1 file changed, 1 deletion(-)

diff --git a/.github/workflows/subtree.yml b/.github/workflows/subtree.yml
index 5fd76582..193b36e3 100644
--- a/.github/workflows/subtree.yml
+++ b/.github/workflows/subtree.yml
@@ -23,7 +23,6 @@ jobs:
         with:
           dryRun: ${{ inputs.dryRun }}
           testMerge: ${{ inputs.testMerge }}
-          github_token: ${{ secrets.GITHUB_TOKEN }}
           repository_name: ${{ github.event.repository.name }}
           default_branch: ${{ github.event.repository.default_branch }}
           run_number: ${{ github.run_number }}

From d888aa0ea55e500f2bd0e665a492575f079df9b1 Mon Sep 17 00:00:00 2001
From: "github-actions[bot]"
 <41898282+github-actions[bot]@users.noreply.github.com>
Date: Sat, 28 Jun 2025 03:17:34 +0000
Subject: [PATCH 334/384] Squashed 'src/' changes from 9afaa30d..29c7e04b

29c7e04b Remove SSH_PRIVATE_KEY environment variable from lint-subtrees workflow
ae645ff3 Remove SSH_PRIVATE_KEY environment variable from lint-subtrees workflows

git-subtree-dir: src
git-subtree-split: 29c7e04b5c55d4508bb78bc4663b05aac1a5691a
---
 .github/workflows/lint-subtrees.yml | 2 --
 1 file changed, 2 deletions(-)

diff --git a/.github/workflows/lint-subtrees.yml b/.github/workflows/lint-subtrees.yml
index b5574fd7..bbd37c26 100644
--- a/.github/workflows/lint-subtrees.yml
+++ b/.github/workflows/lint-subtrees.yml
@@ -1,7 +1,6 @@
 # This workflow lints the subtrees.json file to ensure it is valid and up-to-date.
 # It is triggered on pull requests that modify the subtrees.json file or can be run manually
 # via the GitHub Actions UI.
-# The workflow uses the usgs-coupled/sync-subtrees-action to perform the linting.
 name: Lint subtrees.json
 
 on:
@@ -17,7 +16,6 @@ jobs:
     env:
       CI_SERVER_HOST: github.com
       GROUP: ${{ github.repository_owner }}
-      SSH_PRIVATE_KEY: ${{ secrets.SSH_PRIVATE_KEY }}
     steps:
       - uses: usgs-coupled/sync-subtrees-action/lint-subtrees/@main
         with:

From 83fbeb407b6d9c60ebb3043e7a6602351ee2cb70 Mon Sep 17 00:00:00 2001
From: "Charlton, Scott R." <charlton.scott.dev@gmail.com>
Date: Fri, 27 Jun 2025 21:24:48 -0600
Subject: [PATCH 335/384] Add sync-subtrees workflow for managing repository
 subtrees

---
 src/.github/workflows/subtree.yml | 29 +++++++++++++++++++++++++++++
 1 file changed, 29 insertions(+)
 create mode 100644 src/.github/workflows/subtree.yml

diff --git a/src/.github/workflows/subtree.yml b/src/.github/workflows/subtree.yml
new file mode 100644
index 00000000..193b36e3
--- /dev/null
+++ b/src/.github/workflows/subtree.yml
@@ -0,0 +1,29 @@
+name: Sync Subtrees
+
+on:
+  workflow_dispatch:
+    inputs:
+      dryRun:
+        description: 'If true, don’t push any changes (for testing only).'
+        required: true
+        default: true
+        type: boolean
+      testMerge:
+        description: 'Run in test mode, pushing to a test branch.'
+        required: true
+        default: false
+        type: boolean
+
+jobs:
+  sync-subtrees:
+    runs-on: ubuntu-latest
+    steps:
+      - name: Run sync-subtrees-action
+        uses: usgs-coupled/sync-subtrees-action@main
+        with:
+          dryRun: ${{ inputs.dryRun }}
+          testMerge: ${{ inputs.testMerge }}
+          repository_name: ${{ github.event.repository.name }}
+          default_branch: ${{ github.event.repository.default_branch }}
+          run_number: ${{ github.run_number }}
+          ssh_private_key: ${{ secrets.SSH_PRIVATE_KEY }}

From 86e81886791cdc8973c6526c4f0168dfc9a9be07 Mon Sep 17 00:00:00 2001
From: "Charlton, Scott R" <charlton.scott.dev@gmail.com>
Date: Fri, 27 Jun 2025 21:24:48 -0600
Subject: [PATCH 336/384] Add sync-subtrees workflow for managing repository
 subtrees

---
 .github/workflows/subtree.yml | 29 +++++++++++++++++++++++++++++
 1 file changed, 29 insertions(+)
 create mode 100644 .github/workflows/subtree.yml

diff --git a/.github/workflows/subtree.yml b/.github/workflows/subtree.yml
new file mode 100644
index 00000000..193b36e3
--- /dev/null
+++ b/.github/workflows/subtree.yml
@@ -0,0 +1,29 @@
+name: Sync Subtrees
+
+on:
+  workflow_dispatch:
+    inputs:
+      dryRun:
+        description: 'If true, don’t push any changes (for testing only).'
+        required: true
+        default: true
+        type: boolean
+      testMerge:
+        description: 'Run in test mode, pushing to a test branch.'
+        required: true
+        default: false
+        type: boolean
+
+jobs:
+  sync-subtrees:
+    runs-on: ubuntu-latest
+    steps:
+      - name: Run sync-subtrees-action
+        uses: usgs-coupled/sync-subtrees-action@main
+        with:
+          dryRun: ${{ inputs.dryRun }}
+          testMerge: ${{ inputs.testMerge }}
+          repository_name: ${{ github.event.repository.name }}
+          default_branch: ${{ github.event.repository.default_branch }}
+          run_number: ${{ github.run_number }}
+          ssh_private_key: ${{ secrets.SSH_PRIVATE_KEY }}

From f11422e59cb37e5dd869c77ddae69253bb3bb63f Mon Sep 17 00:00:00 2001
From: "Charlton, Scott R." <charlton.scott.dev@gmail.com>
Date: Fri, 27 Jun 2025 22:26:32 -0600
Subject: [PATCH 337/384] Fix URL format in subtrees.json for phreeqcpp prefix

---
 src/.github/subtrees.json | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/src/.github/subtrees.json b/src/.github/subtrees.json
index 3b8b0086..19b97487 100644
--- a/src/.github/subtrees.json
+++ b/src/.github/subtrees.json
@@ -1,6 +1,6 @@
 [
   {
     "prefix": "phreeqcpp",
-    "url": "git@${CI_SERVER_HOST}:${GROUP}-subtrees/phreeqc3-src.git"
+    "url": "git@${CI_SERVER_HOST}:${GROUP}/phreeqc3-src.git"
   }
 ]
\ No newline at end of file

From 61c8612f428fa5ce06333c598772249530c8221c Mon Sep 17 00:00:00 2001
From: "Charlton, Scott R" <charlton.scott.dev@gmail.com>
Date: Fri, 27 Jun 2025 22:26:32 -0600
Subject: [PATCH 338/384] Fix URL format in subtrees.json for phreeqcpp prefix

---
 .github/subtrees.json | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/.github/subtrees.json b/.github/subtrees.json
index 3b8b0086..19b97487 100644
--- a/.github/subtrees.json
+++ b/.github/subtrees.json
@@ -1,6 +1,6 @@
 [
   {
     "prefix": "phreeqcpp",
-    "url": "git@${CI_SERVER_HOST}:${GROUP}-subtrees/phreeqc3-src.git"
+    "url": "git@${CI_SERVER_HOST}:${GROUP}/phreeqc3-src.git"
   }
 ]
\ No newline at end of file

From 336b21f6e3e4094768b447f9a52ec3fb82625bcd Mon Sep 17 00:00:00 2001
From: "github-actions[bot]"
 <41898282+github-actions[bot]@users.noreply.github.com>
Date: Sat, 28 Jun 2025 04:27:58 +0000
Subject: [PATCH 339/384] Squashed 'src/' changes from 29c7e04b..86e81886

86e81886 Add sync-subtrees workflow for managing repository subtrees

git-subtree-dir: src
git-subtree-split: 86e81886791cdc8973c6526c4f0168dfc9a9be07
---
 .github/workflows/subtree.yml | 29 +++++++++++++++++++++++++++++
 1 file changed, 29 insertions(+)
 create mode 100644 .github/workflows/subtree.yml

diff --git a/.github/workflows/subtree.yml b/.github/workflows/subtree.yml
new file mode 100644
index 00000000..193b36e3
--- /dev/null
+++ b/.github/workflows/subtree.yml
@@ -0,0 +1,29 @@
+name: Sync Subtrees
+
+on:
+  workflow_dispatch:
+    inputs:
+      dryRun:
+        description: 'If true, don’t push any changes (for testing only).'
+        required: true
+        default: true
+        type: boolean
+      testMerge:
+        description: 'Run in test mode, pushing to a test branch.'
+        required: true
+        default: false
+        type: boolean
+
+jobs:
+  sync-subtrees:
+    runs-on: ubuntu-latest
+    steps:
+      - name: Run sync-subtrees-action
+        uses: usgs-coupled/sync-subtrees-action@main
+        with:
+          dryRun: ${{ inputs.dryRun }}
+          testMerge: ${{ inputs.testMerge }}
+          repository_name: ${{ github.event.repository.name }}
+          default_branch: ${{ github.event.repository.default_branch }}
+          run_number: ${{ github.run_number }}
+          ssh_private_key: ${{ secrets.SSH_PRIVATE_KEY }}

From 1a279aa00ee7d515c2674d146bad801387c60400 Mon Sep 17 00:00:00 2001
From: "Charlton, Scott R." <charlton.scott.dev@gmail.com>
Date: Sat, 28 Jun 2025 15:55:48 -0600
Subject: [PATCH 340/384] Update GROUP environment variable to 'usgs-coupled'
 in workflow files

---
 .github/workflows/lint-subtrees.yml | 2 +-
 .github/workflows/subtree.yml       | 3 +++
 2 files changed, 4 insertions(+), 1 deletion(-)

diff --git a/.github/workflows/lint-subtrees.yml b/.github/workflows/lint-subtrees.yml
index 11c55ecc..60661485 100644
--- a/.github/workflows/lint-subtrees.yml
+++ b/.github/workflows/lint-subtrees.yml
@@ -12,7 +12,7 @@ jobs:
     runs-on: ubuntu-latest
     env:
       CI_SERVER_HOST: github.com
-      GROUP: ${{ github.repository_owner }}
+      GROUP: usgs-coupled
     steps:
       - uses: usgs-coupled/sync-subtrees-action/lint-subtrees/@main
         with:
diff --git a/.github/workflows/subtree.yml b/.github/workflows/subtree.yml
index 193b36e3..59862107 100644
--- a/.github/workflows/subtree.yml
+++ b/.github/workflows/subtree.yml
@@ -17,6 +17,9 @@ on:
 jobs:
   sync-subtrees:
     runs-on: ubuntu-latest
+    env:
+      CI_SERVER_HOST: github.com
+      GROUP: usgs-coupled
     steps:
       - name: Run sync-subtrees-action
         uses: usgs-coupled/sync-subtrees-action@main

From e438f3677e8fb900d6482682b249fc985a21ccff Mon Sep 17 00:00:00 2001
From: "github-actions[bot]"
 <41898282+github-actions[bot]@users.noreply.github.com>
Date: Sat, 28 Jun 2025 21:58:05 +0000
Subject: [PATCH 341/384] Squashed 'src/' changes from 86e81886..61c8612f

61c8612f Fix URL format in subtrees.json for phreeqcpp prefix

git-subtree-dir: src
git-subtree-split: 61c8612f428fa5ce06333c598772249530c8221c
---
 .github/subtrees.json | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/.github/subtrees.json b/.github/subtrees.json
index 3b8b0086..19b97487 100644
--- a/.github/subtrees.json
+++ b/.github/subtrees.json
@@ -1,6 +1,6 @@
 [
   {
     "prefix": "phreeqcpp",
-    "url": "git@${CI_SERVER_HOST}:${GROUP}-subtrees/phreeqc3-src.git"
+    "url": "git@${CI_SERVER_HOST}:${GROUP}/phreeqc3-src.git"
   }
 ]
\ No newline at end of file

From a79d436ec2738d1f4e31ad5bfdb98e990e436b77 Mon Sep 17 00:00:00 2001
From: "Charlton, Scott R." <charlton.scott.dev@gmail.com>
Date: Sat, 28 Jun 2025 16:06:57 -0600
Subject: [PATCH 342/384] Update subtrees.json and workflows to use
 'usgs-coupled' for GROUP environment variable

---
 src/.github/subtrees.json               | 2 +-
 src/.github/workflows/lint-subtrees.yml | 2 +-
 src/.github/workflows/subtree.yml       | 3 +++
 3 files changed, 5 insertions(+), 2 deletions(-)

diff --git a/src/.github/subtrees.json b/src/.github/subtrees.json
index 19b97487..3b8b0086 100644
--- a/src/.github/subtrees.json
+++ b/src/.github/subtrees.json
@@ -1,6 +1,6 @@
 [
   {
     "prefix": "phreeqcpp",
-    "url": "git@${CI_SERVER_HOST}:${GROUP}/phreeqc3-src.git"
+    "url": "git@${CI_SERVER_HOST}:${GROUP}-subtrees/phreeqc3-src.git"
   }
 ]
\ No newline at end of file
diff --git a/src/.github/workflows/lint-subtrees.yml b/src/.github/workflows/lint-subtrees.yml
index bbd37c26..4306e374 100644
--- a/src/.github/workflows/lint-subtrees.yml
+++ b/src/.github/workflows/lint-subtrees.yml
@@ -15,7 +15,7 @@ jobs:
     runs-on: ubuntu-latest
     env:
       CI_SERVER_HOST: github.com
-      GROUP: ${{ github.repository_owner }}
+      GROUP: usgs-coupled
     steps:
       - uses: usgs-coupled/sync-subtrees-action/lint-subtrees/@main
         with:
diff --git a/src/.github/workflows/subtree.yml b/src/.github/workflows/subtree.yml
index 193b36e3..1f62d41d 100644
--- a/src/.github/workflows/subtree.yml
+++ b/src/.github/workflows/subtree.yml
@@ -17,6 +17,9 @@ on:
 jobs:
   sync-subtrees:
     runs-on: ubuntu-latest
+    env:
+      CI_SERVER_HOST: github.com
+      GROUP: usgs-coupled    
     steps:
       - name: Run sync-subtrees-action
         uses: usgs-coupled/sync-subtrees-action@main

From 311bc42e32f3da405b3b7b8c89da0790b7088269 Mon Sep 17 00:00:00 2001
From: "Charlton, Scott R" <charlton.scott.dev@gmail.com>
Date: Sat, 28 Jun 2025 16:06:57 -0600
Subject: [PATCH 343/384] Update subtrees.json and workflows to use
 'usgs-coupled' for GROUP environment variable

---
 .github/subtrees.json               | 2 +-
 .github/workflows/lint-subtrees.yml | 2 +-
 .github/workflows/subtree.yml       | 3 +++
 3 files changed, 5 insertions(+), 2 deletions(-)

diff --git a/.github/subtrees.json b/.github/subtrees.json
index 19b97487..3b8b0086 100644
--- a/.github/subtrees.json
+++ b/.github/subtrees.json
@@ -1,6 +1,6 @@
 [
   {
     "prefix": "phreeqcpp",
-    "url": "git@${CI_SERVER_HOST}:${GROUP}/phreeqc3-src.git"
+    "url": "git@${CI_SERVER_HOST}:${GROUP}-subtrees/phreeqc3-src.git"
   }
 ]
\ No newline at end of file
diff --git a/.github/workflows/lint-subtrees.yml b/.github/workflows/lint-subtrees.yml
index bbd37c26..4306e374 100644
--- a/.github/workflows/lint-subtrees.yml
+++ b/.github/workflows/lint-subtrees.yml
@@ -15,7 +15,7 @@ jobs:
     runs-on: ubuntu-latest
     env:
       CI_SERVER_HOST: github.com
-      GROUP: ${{ github.repository_owner }}
+      GROUP: usgs-coupled
     steps:
       - uses: usgs-coupled/sync-subtrees-action/lint-subtrees/@main
         with:
diff --git a/.github/workflows/subtree.yml b/.github/workflows/subtree.yml
index 193b36e3..1f62d41d 100644
--- a/.github/workflows/subtree.yml
+++ b/.github/workflows/subtree.yml
@@ -17,6 +17,9 @@ on:
 jobs:
   sync-subtrees:
     runs-on: ubuntu-latest
+    env:
+      CI_SERVER_HOST: github.com
+      GROUP: usgs-coupled    
     steps:
       - name: Run sync-subtrees-action
         uses: usgs-coupled/sync-subtrees-action@main

From 64b38cbef36b73ae2a4780605033c8c9e6f91869 Mon Sep 17 00:00:00 2001
From: "Charlton, Scott R." <charlton.scott.dev@gmail.com>
Date: Sat, 28 Jun 2025 16:34:48 -0600
Subject: [PATCH 344/384] Add workflows for linting and syncing subtrees.json

---
 src/phreeqcpp/.github/subtrees.json           |  6 ++++
 .../.github/workflows/lint-subtrees.yml       | 22 +++++++++++++
 src/phreeqcpp/.github/workflows/subtree.yml   | 32 +++++++++++++++++++
 3 files changed, 60 insertions(+)
 create mode 100644 src/phreeqcpp/.github/subtrees.json
 create mode 100644 src/phreeqcpp/.github/workflows/lint-subtrees.yml
 create mode 100644 src/phreeqcpp/.github/workflows/subtree.yml

diff --git a/src/phreeqcpp/.github/subtrees.json b/src/phreeqcpp/.github/subtrees.json
new file mode 100644
index 00000000..7f076eb3
--- /dev/null
+++ b/src/phreeqcpp/.github/subtrees.json
@@ -0,0 +1,6 @@
+[
+  {
+    "prefix": "common",
+    "url": "git@${CI_SERVER_HOST}:${GROUP}-subtrees/phreeqc3-src-common.git"
+  }
+]
\ No newline at end of file
diff --git a/src/phreeqcpp/.github/workflows/lint-subtrees.yml b/src/phreeqcpp/.github/workflows/lint-subtrees.yml
new file mode 100644
index 00000000..4306e374
--- /dev/null
+++ b/src/phreeqcpp/.github/workflows/lint-subtrees.yml
@@ -0,0 +1,22 @@
+# This workflow lints the subtrees.json file to ensure it is valid and up-to-date.
+# It is triggered on pull requests that modify the subtrees.json file or can be run manually
+# via the GitHub Actions UI.
+name: Lint subtrees.json
+
+on:
+  pull_request:
+    paths:
+      - '.github/subtrees.json'
+  workflow_call:
+  workflow_dispatch:
+
+jobs:
+  lint-subtrees:
+    runs-on: ubuntu-latest
+    env:
+      CI_SERVER_HOST: github.com
+      GROUP: usgs-coupled
+    steps:
+      - uses: usgs-coupled/sync-subtrees-action/lint-subtrees/@main
+        with:
+          ssh-private-key: ${{ secrets.SSH_PRIVATE_KEY }}
diff --git a/src/phreeqcpp/.github/workflows/subtree.yml b/src/phreeqcpp/.github/workflows/subtree.yml
new file mode 100644
index 00000000..1f62d41d
--- /dev/null
+++ b/src/phreeqcpp/.github/workflows/subtree.yml
@@ -0,0 +1,32 @@
+name: Sync Subtrees
+
+on:
+  workflow_dispatch:
+    inputs:
+      dryRun:
+        description: 'If true, don’t push any changes (for testing only).'
+        required: true
+        default: true
+        type: boolean
+      testMerge:
+        description: 'Run in test mode, pushing to a test branch.'
+        required: true
+        default: false
+        type: boolean
+
+jobs:
+  sync-subtrees:
+    runs-on: ubuntu-latest
+    env:
+      CI_SERVER_HOST: github.com
+      GROUP: usgs-coupled    
+    steps:
+      - name: Run sync-subtrees-action
+        uses: usgs-coupled/sync-subtrees-action@main
+        with:
+          dryRun: ${{ inputs.dryRun }}
+          testMerge: ${{ inputs.testMerge }}
+          repository_name: ${{ github.event.repository.name }}
+          default_branch: ${{ github.event.repository.default_branch }}
+          run_number: ${{ github.run_number }}
+          ssh_private_key: ${{ secrets.SSH_PRIVATE_KEY }}

From 9592f20922bb8dd17431c8975db68b17ab6598c1 Mon Sep 17 00:00:00 2001
From: "Charlton, Scott R" <charlton.scott.dev@gmail.com>
Date: Sat, 28 Jun 2025 16:34:48 -0600
Subject: [PATCH 345/384] Add workflows for linting and syncing subtrees.json

---
 phreeqcpp/.github/subtrees.json               |  6 ++++
 phreeqcpp/.github/workflows/lint-subtrees.yml | 22 +++++++++++++
 phreeqcpp/.github/workflows/subtree.yml       | 32 +++++++++++++++++++
 3 files changed, 60 insertions(+)
 create mode 100644 phreeqcpp/.github/subtrees.json
 create mode 100644 phreeqcpp/.github/workflows/lint-subtrees.yml
 create mode 100644 phreeqcpp/.github/workflows/subtree.yml

diff --git a/phreeqcpp/.github/subtrees.json b/phreeqcpp/.github/subtrees.json
new file mode 100644
index 00000000..7f076eb3
--- /dev/null
+++ b/phreeqcpp/.github/subtrees.json
@@ -0,0 +1,6 @@
+[
+  {
+    "prefix": "common",
+    "url": "git@${CI_SERVER_HOST}:${GROUP}-subtrees/phreeqc3-src-common.git"
+  }
+]
\ No newline at end of file
diff --git a/phreeqcpp/.github/workflows/lint-subtrees.yml b/phreeqcpp/.github/workflows/lint-subtrees.yml
new file mode 100644
index 00000000..4306e374
--- /dev/null
+++ b/phreeqcpp/.github/workflows/lint-subtrees.yml
@@ -0,0 +1,22 @@
+# This workflow lints the subtrees.json file to ensure it is valid and up-to-date.
+# It is triggered on pull requests that modify the subtrees.json file or can be run manually
+# via the GitHub Actions UI.
+name: Lint subtrees.json
+
+on:
+  pull_request:
+    paths:
+      - '.github/subtrees.json'
+  workflow_call:
+  workflow_dispatch:
+
+jobs:
+  lint-subtrees:
+    runs-on: ubuntu-latest
+    env:
+      CI_SERVER_HOST: github.com
+      GROUP: usgs-coupled
+    steps:
+      - uses: usgs-coupled/sync-subtrees-action/lint-subtrees/@main
+        with:
+          ssh-private-key: ${{ secrets.SSH_PRIVATE_KEY }}
diff --git a/phreeqcpp/.github/workflows/subtree.yml b/phreeqcpp/.github/workflows/subtree.yml
new file mode 100644
index 00000000..1f62d41d
--- /dev/null
+++ b/phreeqcpp/.github/workflows/subtree.yml
@@ -0,0 +1,32 @@
+name: Sync Subtrees
+
+on:
+  workflow_dispatch:
+    inputs:
+      dryRun:
+        description: 'If true, don’t push any changes (for testing only).'
+        required: true
+        default: true
+        type: boolean
+      testMerge:
+        description: 'Run in test mode, pushing to a test branch.'
+        required: true
+        default: false
+        type: boolean
+
+jobs:
+  sync-subtrees:
+    runs-on: ubuntu-latest
+    env:
+      CI_SERVER_HOST: github.com
+      GROUP: usgs-coupled    
+    steps:
+      - name: Run sync-subtrees-action
+        uses: usgs-coupled/sync-subtrees-action@main
+        with:
+          dryRun: ${{ inputs.dryRun }}
+          testMerge: ${{ inputs.testMerge }}
+          repository_name: ${{ github.event.repository.name }}
+          default_branch: ${{ github.event.repository.default_branch }}
+          run_number: ${{ github.run_number }}
+          ssh_private_key: ${{ secrets.SSH_PRIVATE_KEY }}

From 367cad0d9bdc4cff58b644a8b3753cacb2605fd5 Mon Sep 17 00:00:00 2001
From: "github-actions[bot]"
 <41898282+github-actions[bot]@users.noreply.github.com>
Date: Sat, 28 Jun 2025 22:37:04 +0000
Subject: [PATCH 346/384] Squashed 'src/' changes from 61c8612f..311bc42e

311bc42e Update subtrees.json and workflows to use 'usgs-coupled' for GROUP environment variable

git-subtree-dir: src
git-subtree-split: 311bc42e32f3da405b3b7b8c89da0790b7088269
---
 .github/subtrees.json               | 2 +-
 .github/workflows/lint-subtrees.yml | 2 +-
 .github/workflows/subtree.yml       | 3 +++
 3 files changed, 5 insertions(+), 2 deletions(-)

diff --git a/.github/subtrees.json b/.github/subtrees.json
index 19b97487..3b8b0086 100644
--- a/.github/subtrees.json
+++ b/.github/subtrees.json
@@ -1,6 +1,6 @@
 [
   {
     "prefix": "phreeqcpp",
-    "url": "git@${CI_SERVER_HOST}:${GROUP}/phreeqc3-src.git"
+    "url": "git@${CI_SERVER_HOST}:${GROUP}-subtrees/phreeqc3-src.git"
   }
 ]
\ No newline at end of file
diff --git a/.github/workflows/lint-subtrees.yml b/.github/workflows/lint-subtrees.yml
index bbd37c26..4306e374 100644
--- a/.github/workflows/lint-subtrees.yml
+++ b/.github/workflows/lint-subtrees.yml
@@ -15,7 +15,7 @@ jobs:
     runs-on: ubuntu-latest
     env:
       CI_SERVER_HOST: github.com
-      GROUP: ${{ github.repository_owner }}
+      GROUP: usgs-coupled
     steps:
       - uses: usgs-coupled/sync-subtrees-action/lint-subtrees/@main
         with:
diff --git a/.github/workflows/subtree.yml b/.github/workflows/subtree.yml
index 193b36e3..1f62d41d 100644
--- a/.github/workflows/subtree.yml
+++ b/.github/workflows/subtree.yml
@@ -17,6 +17,9 @@ on:
 jobs:
   sync-subtrees:
     runs-on: ubuntu-latest
+    env:
+      CI_SERVER_HOST: github.com
+      GROUP: usgs-coupled    
     steps:
       - name: Run sync-subtrees-action
         uses: usgs-coupled/sync-subtrees-action@main

From 34ef558eaf0e1c5452e15863419c53c3669c706b Mon Sep 17 00:00:00 2001
From: "Charlton, Scott R." <charlton.scott.dev@gmail.com>
Date: Mon, 30 Jun 2025 15:52:08 -0600
Subject: [PATCH 347/384] Add superprojects.json and lint workflow for
 validation

---
 src/.github/superprojects.json               |  9 +++++++++
 src/.github/workflows/lint-superprojects.yml | 16 ++++++++++++++++
 2 files changed, 25 insertions(+)
 create mode 100644 src/.github/superprojects.json
 create mode 100644 src/.github/workflows/lint-superprojects.yml

diff --git a/src/.github/superprojects.json b/src/.github/superprojects.json
new file mode 100644
index 00000000..3dec8709
--- /dev/null
+++ b/src/.github/superprojects.json
@@ -0,0 +1,9 @@
+{
+  "iphreeqc-src": {
+    "superprojects": [
+      "usgs-coupled/iphreeqc",
+      "usgs-coupled/iphreeqccom",
+      "usgs-coupled-subtrees/phreeqcrm-src"
+    ]
+  }
+}
diff --git a/src/.github/workflows/lint-superprojects.yml b/src/.github/workflows/lint-superprojects.yml
new file mode 100644
index 00000000..da91f16a
--- /dev/null
+++ b/src/.github/workflows/lint-superprojects.yml
@@ -0,0 +1,16 @@
+name: Lint superprojects.json
+
+on:
+  pull_request:
+    paths:
+      - '.github/superprojects.json'
+  workflow_call:
+  workflow_dispatch:
+
+jobs:
+  lint-subtrees:
+    runs-on: ubuntu-latest
+    steps:
+      - uses: usgs-coupled/sync-subtrees-action/lint-superprojects/@main
+        with:
+          ssh-private-key: ${{ secrets.SSH_PRIVATE_KEY }}

From 10b11c09fdebdd072e5c324185f9553e78dfe747 Mon Sep 17 00:00:00 2001
From: "Charlton, Scott R" <charlton.scott.dev@gmail.com>
Date: Mon, 30 Jun 2025 15:52:08 -0600
Subject: [PATCH 348/384] Add superprojects.json and lint workflow for
 validation

---
 .github/superprojects.json               |  9 +++++++++
 .github/workflows/lint-superprojects.yml | 16 ++++++++++++++++
 2 files changed, 25 insertions(+)
 create mode 100644 .github/superprojects.json
 create mode 100644 .github/workflows/lint-superprojects.yml

diff --git a/.github/superprojects.json b/.github/superprojects.json
new file mode 100644
index 00000000..3dec8709
--- /dev/null
+++ b/.github/superprojects.json
@@ -0,0 +1,9 @@
+{
+  "iphreeqc-src": {
+    "superprojects": [
+      "usgs-coupled/iphreeqc",
+      "usgs-coupled/iphreeqccom",
+      "usgs-coupled-subtrees/phreeqcrm-src"
+    ]
+  }
+}
diff --git a/.github/workflows/lint-superprojects.yml b/.github/workflows/lint-superprojects.yml
new file mode 100644
index 00000000..da91f16a
--- /dev/null
+++ b/.github/workflows/lint-superprojects.yml
@@ -0,0 +1,16 @@
+name: Lint superprojects.json
+
+on:
+  pull_request:
+    paths:
+      - '.github/superprojects.json'
+  workflow_call:
+  workflow_dispatch:
+
+jobs:
+  lint-subtrees:
+    runs-on: ubuntu-latest
+    steps:
+      - uses: usgs-coupled/sync-subtrees-action/lint-superprojects/@main
+        with:
+          ssh-private-key: ${{ secrets.SSH_PRIVATE_KEY }}

From 513d19f200244cf3325f96441610462ebf258c69 Mon Sep 17 00:00:00 2001
From: "github-actions[bot]"
 <41898282+github-actions[bot]@users.noreply.github.com>
Date: Mon, 30 Jun 2025 21:53:38 +0000
Subject: [PATCH 349/384] Squashed 'src/' changes from 311bc42e..9592f209

9592f209 Add workflows for linting and syncing subtrees.json

git-subtree-dir: src
git-subtree-split: 9592f20922bb8dd17431c8975db68b17ab6598c1
---
 phreeqcpp/.github/subtrees.json               |  6 ++++
 phreeqcpp/.github/workflows/lint-subtrees.yml | 22 +++++++++++++
 phreeqcpp/.github/workflows/subtree.yml       | 32 +++++++++++++++++++
 3 files changed, 60 insertions(+)
 create mode 100644 phreeqcpp/.github/subtrees.json
 create mode 100644 phreeqcpp/.github/workflows/lint-subtrees.yml
 create mode 100644 phreeqcpp/.github/workflows/subtree.yml

diff --git a/phreeqcpp/.github/subtrees.json b/phreeqcpp/.github/subtrees.json
new file mode 100644
index 00000000..7f076eb3
--- /dev/null
+++ b/phreeqcpp/.github/subtrees.json
@@ -0,0 +1,6 @@
+[
+  {
+    "prefix": "common",
+    "url": "git@${CI_SERVER_HOST}:${GROUP}-subtrees/phreeqc3-src-common.git"
+  }
+]
\ No newline at end of file
diff --git a/phreeqcpp/.github/workflows/lint-subtrees.yml b/phreeqcpp/.github/workflows/lint-subtrees.yml
new file mode 100644
index 00000000..4306e374
--- /dev/null
+++ b/phreeqcpp/.github/workflows/lint-subtrees.yml
@@ -0,0 +1,22 @@
+# This workflow lints the subtrees.json file to ensure it is valid and up-to-date.
+# It is triggered on pull requests that modify the subtrees.json file or can be run manually
+# via the GitHub Actions UI.
+name: Lint subtrees.json
+
+on:
+  pull_request:
+    paths:
+      - '.github/subtrees.json'
+  workflow_call:
+  workflow_dispatch:
+
+jobs:
+  lint-subtrees:
+    runs-on: ubuntu-latest
+    env:
+      CI_SERVER_HOST: github.com
+      GROUP: usgs-coupled
+    steps:
+      - uses: usgs-coupled/sync-subtrees-action/lint-subtrees/@main
+        with:
+          ssh-private-key: ${{ secrets.SSH_PRIVATE_KEY }}
diff --git a/phreeqcpp/.github/workflows/subtree.yml b/phreeqcpp/.github/workflows/subtree.yml
new file mode 100644
index 00000000..1f62d41d
--- /dev/null
+++ b/phreeqcpp/.github/workflows/subtree.yml
@@ -0,0 +1,32 @@
+name: Sync Subtrees
+
+on:
+  workflow_dispatch:
+    inputs:
+      dryRun:
+        description: 'If true, don’t push any changes (for testing only).'
+        required: true
+        default: true
+        type: boolean
+      testMerge:
+        description: 'Run in test mode, pushing to a test branch.'
+        required: true
+        default: false
+        type: boolean
+
+jobs:
+  sync-subtrees:
+    runs-on: ubuntu-latest
+    env:
+      CI_SERVER_HOST: github.com
+      GROUP: usgs-coupled    
+    steps:
+      - name: Run sync-subtrees-action
+        uses: usgs-coupled/sync-subtrees-action@main
+        with:
+          dryRun: ${{ inputs.dryRun }}
+          testMerge: ${{ inputs.testMerge }}
+          repository_name: ${{ github.event.repository.name }}
+          default_branch: ${{ github.event.repository.default_branch }}
+          run_number: ${{ github.run_number }}
+          ssh_private_key: ${{ secrets.SSH_PRIVATE_KEY }}

From 4120429fd6a5b2bfb0218bbffe32dfa05eed3d84 Mon Sep 17 00:00:00 2001
From: "Charlton, Scott R." <charlton.scott.dev@gmail.com>
Date: Mon, 30 Jun 2025 16:05:08 -0600
Subject: [PATCH 350/384] Rename job from 'lint-subtrees' to
 'lint-superprojects' in lint-superprojects.yml

---
 src/.github/workflows/lint-superprojects.yml | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/src/.github/workflows/lint-superprojects.yml b/src/.github/workflows/lint-superprojects.yml
index da91f16a..3ab6debe 100644
--- a/src/.github/workflows/lint-superprojects.yml
+++ b/src/.github/workflows/lint-superprojects.yml
@@ -8,7 +8,7 @@ on:
   workflow_dispatch:
 
 jobs:
-  lint-subtrees:
+  lint-superprojects:
     runs-on: ubuntu-latest
     steps:
       - uses: usgs-coupled/sync-subtrees-action/lint-superprojects/@main

From 06302c777e7281f119eb50abc18feb78a583c56c Mon Sep 17 00:00:00 2001
From: "Charlton, Scott R" <charlton.scott.dev@gmail.com>
Date: Mon, 30 Jun 2025 16:05:08 -0600
Subject: [PATCH 351/384] Rename job from 'lint-subtrees' to
 'lint-superprojects' in lint-superprojects.yml

---
 .github/workflows/lint-superprojects.yml | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/.github/workflows/lint-superprojects.yml b/.github/workflows/lint-superprojects.yml
index da91f16a..3ab6debe 100644
--- a/.github/workflows/lint-superprojects.yml
+++ b/.github/workflows/lint-superprojects.yml
@@ -8,7 +8,7 @@ on:
   workflow_dispatch:
 
 jobs:
-  lint-subtrees:
+  lint-superprojects:
     runs-on: ubuntu-latest
     steps:
       - uses: usgs-coupled/sync-subtrees-action/lint-superprojects/@main

From 4cc59177811120eb31fa87f6e690e86b53cc630f Mon Sep 17 00:00:00 2001
From: "github-actions[bot]"
 <41898282+github-actions[bot]@users.noreply.github.com>
Date: Mon, 30 Jun 2025 23:39:23 +0000
Subject: [PATCH 352/384] Squashed 'src/' changes from 9592f209..06302c77

06302c77 Rename job from 'lint-subtrees' to 'lint-superprojects' in lint-superprojects.yml
10b11c09 Add superprojects.json and lint workflow for validation

git-subtree-dir: src
git-subtree-split: 06302c777e7281f119eb50abc18feb78a583c56c
---
 .github/superprojects.json               |  9 +++++++++
 .github/workflows/lint-superprojects.yml | 16 ++++++++++++++++
 2 files changed, 25 insertions(+)
 create mode 100644 .github/superprojects.json
 create mode 100644 .github/workflows/lint-superprojects.yml

diff --git a/.github/superprojects.json b/.github/superprojects.json
new file mode 100644
index 00000000..3dec8709
--- /dev/null
+++ b/.github/superprojects.json
@@ -0,0 +1,9 @@
+{
+  "iphreeqc-src": {
+    "superprojects": [
+      "usgs-coupled/iphreeqc",
+      "usgs-coupled/iphreeqccom",
+      "usgs-coupled-subtrees/phreeqcrm-src"
+    ]
+  }
+}
diff --git a/.github/workflows/lint-superprojects.yml b/.github/workflows/lint-superprojects.yml
new file mode 100644
index 00000000..3ab6debe
--- /dev/null
+++ b/.github/workflows/lint-superprojects.yml
@@ -0,0 +1,16 @@
+name: Lint superprojects.json
+
+on:
+  pull_request:
+    paths:
+      - '.github/superprojects.json'
+  workflow_call:
+  workflow_dispatch:
+
+jobs:
+  lint-superprojects:
+    runs-on: ubuntu-latest
+    steps:
+      - uses: usgs-coupled/sync-subtrees-action/lint-superprojects/@main
+        with:
+          ssh-private-key: ${{ secrets.SSH_PRIVATE_KEY }}

From 84b364ec810c8c0b12c18578205dc8094e1467bd Mon Sep 17 00:00:00 2001
From: "Charlton, Scott R." <charlton.scott.dev@gmail.com>
Date: Thu, 3 Jul 2025 23:30:21 -0600
Subject: [PATCH 353/384] Add repository fields to subtrees.json for better
 clarity

---
 .github/subtrees.json | 21 ++++++++++++++-------
 1 file changed, 14 insertions(+), 7 deletions(-)

diff --git a/.github/subtrees.json b/.github/subtrees.json
index 1d300735..2e7193a9 100644
--- a/.github/subtrees.json
+++ b/.github/subtrees.json
@@ -1,30 +1,37 @@
 [
   {
     "prefix": "src",
-    "url": "git@${CI_SERVER_HOST}:${GROUP}-subtrees/iphreeqc-src.git"
+    "url": "git@${CI_SERVER_HOST}:${GROUP}-subtrees/iphreeqc-src.git",
+    "repo": "usgs-coupled-subtrees/iphreeqc-src"
   },
   {
     "prefix": "examples/c",
-    "url": "git@${CI_SERVER_HOST}:${GROUP}-subtrees/phreeqc-commanuscript-cgfinal-examples-c.git"
+    "url": "git@${CI_SERVER_HOST}:${GROUP}-subtrees/phreeqc-commanuscript-cgfinal-examples-c.git",
+    "repo": "usgs-coupled-subtrees/phreeqc-commanuscript-cgfinal-examples-c"
   },
   {
     "prefix": "examples/com",
-    "url": "git@${CI_SERVER_HOST}:${GROUP}-subtrees/phreeqc-commanuscript-cgfinal-examples-com.git"
+    "url": "git@${CI_SERVER_HOST}:${GROUP}-subtrees/phreeqc-commanuscript-cgfinal-examples-com.git",
+    "repo": "usgs-coupled-subtrees/phreeqc-commanuscript-cgfinal-examples-com"
   },
   {
     "prefix": "examples/fortran",
-    "url": "git@${CI_SERVER_HOST}:${GROUP}-subtrees/phreeqc-COMManuscript-CGfinal-examples-fortran.git"
+    "url": "git@${CI_SERVER_HOST}:${GROUP}-subtrees/phreeqc-COMManuscript-CGfinal-examples-fortran.git",
+    "repo": "usgs-coupled-subtrees/phreeqc-COMManuscript-CGfinal-examples-fortran"
   },
   {
     "prefix": "database",
-    "url": "git@${CI_SERVER_HOST}:${GROUP}-subtrees/phreeqc3-database.git"
+    "url": "git@${CI_SERVER_HOST}:${GROUP}-subtrees/phreeqc3-database.git",
+    "repo": "usgs-coupled-subtrees/phreeqc3-database"
   },
   {
     "prefix": "phreeqc3-doc",
-    "url": "git@${CI_SERVER_HOST}:${GROUP}-subtrees/phreeqc3-doc.git"
+    "url": "git@${CI_SERVER_HOST}:${GROUP}-subtrees/phreeqc3-doc.git",
+    "repo": "usgs-coupled-subtrees/phreeqc3-doc"
   },
   {
     "prefix": "phreeqc3-examples",
-    "url": "git@${CI_SERVER_HOST}:${GROUP}-subtrees/phreeqc3-examples.git"
+    "url": "git@${CI_SERVER_HOST}:${GROUP}-subtrees/phreeqc3-examples.git",
+    "repo": "usgs-coupled-subtrees/phreeqc3-examples"
   }
 ]
\ No newline at end of file

From 4460ae04d338846fd752668a2d41ea3c972f936f Mon Sep 17 00:00:00 2001
From: "Charlton, Scott R." <charlton.scott.dev@gmail.com>
Date: Fri, 4 Jul 2025 11:35:28 -0600
Subject: [PATCH 354/384] Add GH_TOKEN environment variable to sync-subtrees
 job

---
 .github/workflows/subtree.yml | 1 +
 1 file changed, 1 insertion(+)

diff --git a/.github/workflows/subtree.yml b/.github/workflows/subtree.yml
index 59862107..f9297d34 100644
--- a/.github/workflows/subtree.yml
+++ b/.github/workflows/subtree.yml
@@ -20,6 +20,7 @@ jobs:
     env:
       CI_SERVER_HOST: github.com
       GROUP: usgs-coupled
+      GH_TOKEN: ${{ github.token }}
     steps:
       - name: Run sync-subtrees-action
         uses: usgs-coupled/sync-subtrees-action@main

From 7ac0cb0f2513c07e5faf73add767bad6e0778587 Mon Sep 17 00:00:00 2001
From: "Charlton, Scott R." <charlton.scott.dev@gmail.com>
Date: Sat, 5 Jul 2025 16:31:12 -0600
Subject: [PATCH 355/384] Update GH_TOKEN to use secrets for enhanced security
 in sync-subtrees job

---
 .github/workflows/subtree.yml | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/.github/workflows/subtree.yml b/.github/workflows/subtree.yml
index f9297d34..6dda6cf6 100644
--- a/.github/workflows/subtree.yml
+++ b/.github/workflows/subtree.yml
@@ -20,7 +20,7 @@ jobs:
     env:
       CI_SERVER_HOST: github.com
       GROUP: usgs-coupled
-      GH_TOKEN: ${{ github.token }}
+      GH_TOKEN: ${{ secrets.WORKFLOW_PAT }}
     steps:
       - name: Run sync-subtrees-action
         uses: usgs-coupled/sync-subtrees-action@main

From 22eab2be4dfa503a7e7fde96649af3de71f9d924 Mon Sep 17 00:00:00 2001
From: "Charlton, Scott R." <charlton.scott.dev@gmail.com>
Date: Sun, 6 Jul 2025 13:08:57 -0600
Subject: [PATCH 356/384] Add workflows for linting and syncing subtrees, and
 update subtrees.json format

---
 examples/c/.github/subtrees.json              |  1 +
 .../c/.github/workflows/lint-subtrees.yml     | 19 +++++++++++
 examples/c/.github/workflows/subtree.yml      | 33 +++++++++++++++++++
 src/phreeqcpp/.github/subtrees.json           |  3 +-
 4 files changed, 55 insertions(+), 1 deletion(-)
 create mode 100644 examples/c/.github/subtrees.json
 create mode 100644 examples/c/.github/workflows/lint-subtrees.yml
 create mode 100644 examples/c/.github/workflows/subtree.yml

diff --git a/examples/c/.github/subtrees.json b/examples/c/.github/subtrees.json
new file mode 100644
index 00000000..fe51488c
--- /dev/null
+++ b/examples/c/.github/subtrees.json
@@ -0,0 +1 @@
+[]
diff --git a/examples/c/.github/workflows/lint-subtrees.yml b/examples/c/.github/workflows/lint-subtrees.yml
new file mode 100644
index 00000000..60661485
--- /dev/null
+++ b/examples/c/.github/workflows/lint-subtrees.yml
@@ -0,0 +1,19 @@
+name: Lint subtrees.json
+
+on:
+  pull_request:
+    paths:
+      - '.github/subtrees.json'
+  workflow_call:
+  workflow_dispatch:
+
+jobs:
+  lint-subtrees:
+    runs-on: ubuntu-latest
+    env:
+      CI_SERVER_HOST: github.com
+      GROUP: usgs-coupled
+    steps:
+      - uses: usgs-coupled/sync-subtrees-action/lint-subtrees/@main
+        with:
+          ssh-private-key: ${{ secrets.SSH_PRIVATE_KEY }}
diff --git a/examples/c/.github/workflows/subtree.yml b/examples/c/.github/workflows/subtree.yml
new file mode 100644
index 00000000..6dda6cf6
--- /dev/null
+++ b/examples/c/.github/workflows/subtree.yml
@@ -0,0 +1,33 @@
+name: Sync Subtrees
+
+on:
+  workflow_dispatch:
+    inputs:
+      dryRun:
+        description: 'If true, don’t push any changes (for testing only).'
+        required: true
+        default: true
+        type: boolean
+      testMerge:
+        description: 'Run in test mode, pushing to a test branch.'
+        required: true
+        default: false
+        type: boolean
+
+jobs:
+  sync-subtrees:
+    runs-on: ubuntu-latest
+    env:
+      CI_SERVER_HOST: github.com
+      GROUP: usgs-coupled
+      GH_TOKEN: ${{ secrets.WORKFLOW_PAT }}
+    steps:
+      - name: Run sync-subtrees-action
+        uses: usgs-coupled/sync-subtrees-action@main
+        with:
+          dryRun: ${{ inputs.dryRun }}
+          testMerge: ${{ inputs.testMerge }}
+          repository_name: ${{ github.event.repository.name }}
+          default_branch: ${{ github.event.repository.default_branch }}
+          run_number: ${{ github.run_number }}
+          ssh_private_key: ${{ secrets.SSH_PRIVATE_KEY }}
diff --git a/src/phreeqcpp/.github/subtrees.json b/src/phreeqcpp/.github/subtrees.json
index 7f076eb3..ff31b0dd 100644
--- a/src/phreeqcpp/.github/subtrees.json
+++ b/src/phreeqcpp/.github/subtrees.json
@@ -1,6 +1,7 @@
 [
   {
     "prefix": "common",
-    "url": "git@${CI_SERVER_HOST}:${GROUP}-subtrees/phreeqc3-src-common.git"
+    "url": "git@${CI_SERVER_HOST}:${GROUP}-subtrees/phreeqc3-src-common.git",
+    "repo": "usgs-coupled-subtrees/phreeqc3-src-common"
   }
 ]
\ No newline at end of file

From 79654e62f12543065b480f127e77de58d335d1e0 Mon Sep 17 00:00:00 2001
From: "Charlton, Scott R" <charlton.scott.dev@gmail.com>
Date: Sun, 6 Jul 2025 13:08:57 -0600
Subject: [PATCH 357/384] Add workflows for linting and syncing subtrees, and
 update subtrees.json format

---
 phreeqcpp/.github/subtrees.json | 3 ++-
 1 file changed, 2 insertions(+), 1 deletion(-)

diff --git a/phreeqcpp/.github/subtrees.json b/phreeqcpp/.github/subtrees.json
index 7f076eb3..ff31b0dd 100644
--- a/phreeqcpp/.github/subtrees.json
+++ b/phreeqcpp/.github/subtrees.json
@@ -1,6 +1,7 @@
 [
   {
     "prefix": "common",
-    "url": "git@${CI_SERVER_HOST}:${GROUP}-subtrees/phreeqc3-src-common.git"
+    "url": "git@${CI_SERVER_HOST}:${GROUP}-subtrees/phreeqc3-src-common.git",
+    "repo": "usgs-coupled-subtrees/phreeqc3-src-common"
   }
 ]
\ No newline at end of file

From be121f9d8a5f3eef3195eff02c90c2dcdbb7cf9c Mon Sep 17 00:00:00 2001
From: "Charlton, Scott R" <charlton.scott.dev@gmail.com>
Date: Sun, 6 Jul 2025 13:08:57 -0600
Subject: [PATCH 358/384] Add workflows for linting and syncing subtrees, and
 update subtrees.json format

---
 .github/subtrees.json               |  1 +
 .github/workflows/lint-subtrees.yml | 19 +++++++++++++++++
 .github/workflows/subtree.yml       | 33 +++++++++++++++++++++++++++++
 3 files changed, 53 insertions(+)
 create mode 100644 .github/subtrees.json
 create mode 100644 .github/workflows/lint-subtrees.yml
 create mode 100644 .github/workflows/subtree.yml

diff --git a/.github/subtrees.json b/.github/subtrees.json
new file mode 100644
index 00000000..fe51488c
--- /dev/null
+++ b/.github/subtrees.json
@@ -0,0 +1 @@
+[]
diff --git a/.github/workflows/lint-subtrees.yml b/.github/workflows/lint-subtrees.yml
new file mode 100644
index 00000000..60661485
--- /dev/null
+++ b/.github/workflows/lint-subtrees.yml
@@ -0,0 +1,19 @@
+name: Lint subtrees.json
+
+on:
+  pull_request:
+    paths:
+      - '.github/subtrees.json'
+  workflow_call:
+  workflow_dispatch:
+
+jobs:
+  lint-subtrees:
+    runs-on: ubuntu-latest
+    env:
+      CI_SERVER_HOST: github.com
+      GROUP: usgs-coupled
+    steps:
+      - uses: usgs-coupled/sync-subtrees-action/lint-subtrees/@main
+        with:
+          ssh-private-key: ${{ secrets.SSH_PRIVATE_KEY }}
diff --git a/.github/workflows/subtree.yml b/.github/workflows/subtree.yml
new file mode 100644
index 00000000..6dda6cf6
--- /dev/null
+++ b/.github/workflows/subtree.yml
@@ -0,0 +1,33 @@
+name: Sync Subtrees
+
+on:
+  workflow_dispatch:
+    inputs:
+      dryRun:
+        description: 'If true, don’t push any changes (for testing only).'
+        required: true
+        default: true
+        type: boolean
+      testMerge:
+        description: 'Run in test mode, pushing to a test branch.'
+        required: true
+        default: false
+        type: boolean
+
+jobs:
+  sync-subtrees:
+    runs-on: ubuntu-latest
+    env:
+      CI_SERVER_HOST: github.com
+      GROUP: usgs-coupled
+      GH_TOKEN: ${{ secrets.WORKFLOW_PAT }}
+    steps:
+      - name: Run sync-subtrees-action
+        uses: usgs-coupled/sync-subtrees-action@main
+        with:
+          dryRun: ${{ inputs.dryRun }}
+          testMerge: ${{ inputs.testMerge }}
+          repository_name: ${{ github.event.repository.name }}
+          default_branch: ${{ github.event.repository.default_branch }}
+          run_number: ${{ github.run_number }}
+          ssh_private_key: ${{ secrets.SSH_PRIVATE_KEY }}

From afefbbcf95fbfe4b14579be20b23d251dd003424 Mon Sep 17 00:00:00 2001
From: "Charlton, Scott R." <charlton.scott.dev@gmail.com>
Date: Sun, 6 Jul 2025 13:23:29 -0600
Subject: [PATCH 359/384] Add missing comma and ensure repo field is included
 in subtrees.json

---
 src/.github/subtrees.json | 3 ++-
 1 file changed, 2 insertions(+), 1 deletion(-)

diff --git a/src/.github/subtrees.json b/src/.github/subtrees.json
index 3b8b0086..352be8c8 100644
--- a/src/.github/subtrees.json
+++ b/src/.github/subtrees.json
@@ -1,6 +1,7 @@
 [
   {
     "prefix": "phreeqcpp",
-    "url": "git@${CI_SERVER_HOST}:${GROUP}-subtrees/phreeqc3-src.git"
+    "url": "git@${CI_SERVER_HOST}:${GROUP}-subtrees/phreeqc3-src.git",
+    "repo": "usgs-coupled-subtrees/phreeqc3-src"
   }
 ]
\ No newline at end of file

From c3280180d4e23deabfa427fe80b3a89d0d9d4d5f Mon Sep 17 00:00:00 2001
From: "Charlton, Scott R" <charlton.scott.dev@gmail.com>
Date: Sun, 6 Jul 2025 13:23:29 -0600
Subject: [PATCH 360/384] Add missing comma and ensure repo field is included
 in subtrees.json

---
 .github/subtrees.json | 3 ++-
 1 file changed, 2 insertions(+), 1 deletion(-)

diff --git a/.github/subtrees.json b/.github/subtrees.json
index 3b8b0086..352be8c8 100644
--- a/.github/subtrees.json
+++ b/.github/subtrees.json
@@ -1,6 +1,7 @@
 [
   {
     "prefix": "phreeqcpp",
-    "url": "git@${CI_SERVER_HOST}:${GROUP}-subtrees/phreeqc3-src.git"
+    "url": "git@${CI_SERVER_HOST}:${GROUP}-subtrees/phreeqc3-src.git",
+    "repo": "usgs-coupled-subtrees/phreeqc3-src"
   }
 ]
\ No newline at end of file

From 7ab2a246ea7474f8e386af8efb675ab02642857f Mon Sep 17 00:00:00 2001
From: "github-actions[bot]"
 <41898282+github-actions[bot]@users.noreply.github.com>
Date: Sun, 6 Jul 2025 19:24:12 +0000
Subject: [PATCH 361/384] Squashed 'src/' changes from 06302c77..79654e62

79654e62 Add workflows for linting and syncing subtrees, and update subtrees.json format

git-subtree-dir: src
git-subtree-split: 79654e62f12543065b480f127e77de58d335d1e0
---
 phreeqcpp/.github/subtrees.json | 3 ++-
 1 file changed, 2 insertions(+), 1 deletion(-)

diff --git a/phreeqcpp/.github/subtrees.json b/phreeqcpp/.github/subtrees.json
index 7f076eb3..ff31b0dd 100644
--- a/phreeqcpp/.github/subtrees.json
+++ b/phreeqcpp/.github/subtrees.json
@@ -1,6 +1,7 @@
 [
   {
     "prefix": "common",
-    "url": "git@${CI_SERVER_HOST}:${GROUP}-subtrees/phreeqc3-src-common.git"
+    "url": "git@${CI_SERVER_HOST}:${GROUP}-subtrees/phreeqc3-src-common.git",
+    "repo": "usgs-coupled-subtrees/phreeqc3-src-common"
   }
 ]
\ No newline at end of file

From c3b41a797af2b4e38b6fee6b68480d762dcf1311 Mon Sep 17 00:00:00 2001
From: "github-actions[bot]"
 <41898282+github-actions[bot]@users.noreply.github.com>
Date: Sun, 6 Jul 2025 19:24:13 +0000
Subject: [PATCH 362/384] Squashed 'examples/c/' changes from
 1680e5b7..be121f9d

be121f9d Add workflows for linting and syncing subtrees, and update subtrees.json format

git-subtree-dir: examples/c
git-subtree-split: be121f9d8a5f3eef3195eff02c90c2dcdbb7cf9c
---
 .github/subtrees.json               |  1 +
 .github/workflows/lint-subtrees.yml | 19 +++++++++++++++++
 .github/workflows/subtree.yml       | 33 +++++++++++++++++++++++++++++
 3 files changed, 53 insertions(+)
 create mode 100644 .github/subtrees.json
 create mode 100644 .github/workflows/lint-subtrees.yml
 create mode 100644 .github/workflows/subtree.yml

diff --git a/.github/subtrees.json b/.github/subtrees.json
new file mode 100644
index 00000000..fe51488c
--- /dev/null
+++ b/.github/subtrees.json
@@ -0,0 +1 @@
+[]
diff --git a/.github/workflows/lint-subtrees.yml b/.github/workflows/lint-subtrees.yml
new file mode 100644
index 00000000..60661485
--- /dev/null
+++ b/.github/workflows/lint-subtrees.yml
@@ -0,0 +1,19 @@
+name: Lint subtrees.json
+
+on:
+  pull_request:
+    paths:
+      - '.github/subtrees.json'
+  workflow_call:
+  workflow_dispatch:
+
+jobs:
+  lint-subtrees:
+    runs-on: ubuntu-latest
+    env:
+      CI_SERVER_HOST: github.com
+      GROUP: usgs-coupled
+    steps:
+      - uses: usgs-coupled/sync-subtrees-action/lint-subtrees/@main
+        with:
+          ssh-private-key: ${{ secrets.SSH_PRIVATE_KEY }}
diff --git a/.github/workflows/subtree.yml b/.github/workflows/subtree.yml
new file mode 100644
index 00000000..6dda6cf6
--- /dev/null
+++ b/.github/workflows/subtree.yml
@@ -0,0 +1,33 @@
+name: Sync Subtrees
+
+on:
+  workflow_dispatch:
+    inputs:
+      dryRun:
+        description: 'If true, don’t push any changes (for testing only).'
+        required: true
+        default: true
+        type: boolean
+      testMerge:
+        description: 'Run in test mode, pushing to a test branch.'
+        required: true
+        default: false
+        type: boolean
+
+jobs:
+  sync-subtrees:
+    runs-on: ubuntu-latest
+    env:
+      CI_SERVER_HOST: github.com
+      GROUP: usgs-coupled
+      GH_TOKEN: ${{ secrets.WORKFLOW_PAT }}
+    steps:
+      - name: Run sync-subtrees-action
+        uses: usgs-coupled/sync-subtrees-action@main
+        with:
+          dryRun: ${{ inputs.dryRun }}
+          testMerge: ${{ inputs.testMerge }}
+          repository_name: ${{ github.event.repository.name }}
+          default_branch: ${{ github.event.repository.default_branch }}
+          run_number: ${{ github.run_number }}
+          ssh_private_key: ${{ secrets.SSH_PRIVATE_KEY }}

From 4a0e162b91bab857cd67097395147cdc665558a1 Mon Sep 17 00:00:00 2001
From: "Charlton, Scott R." <charlton.scott.dev@gmail.com>
Date: Wed, 6 Aug 2025 16:46:25 -0600
Subject: [PATCH 363/384] Add workflows and configuration for syncing and
 linting subtrees

- Created .github/subtrees.json to define subtree repositories.
- Added linting workflow for subtrees.json in .github/workflows/lint-subtrees.yml.
- Implemented sync workflow for subtrees in .github/workflows/subtree.yml.
- Created subtrees.json and superprojects.json files in database, examples/c, examples/com, and examples/fortran directories.
- Added linting workflows for subtrees.json and superprojects.json in respective directories.
- Established sync workflows for subtrees in examples/c, examples/com, examples/fortran, and src directories.
- Configured subtrees.json and superprojects.json for src and src/phreeqcpp directories.
- Implemented linting workflows for subtrees.json and superprojects.json in src and src/phreeqcpp directories.
- Added common superprojects.json in src/phreeqcpp/common directory.
---
 .github/subtrees.json                         | 37 +++++++++++++++++++
 .github/workflows/lint-subtrees.yml           | 19 ++++++++++
 .github/workflows/subtree.yml                 | 37 +++++++++++++++++++
 database/.github/subtrees.json                |  1 +
 database/.github/superprojects.json           | 11 ++++++
 database/.github/workflows/lint-subtrees.yml  | 19 ++++++++++
 .../.github/workflows/lint-superprojects.yml  | 20 ++++++++++
 database/.github/workflows/subtree.yml        | 37 +++++++++++++++++++
 examples/c/.github/subtrees.json              |  1 +
 examples/c/.github/superprojects.json         |  9 +++++
 .../c/.github/workflows/lint-subtrees.yml     | 19 ++++++++++
 .../.github/workflows/lint-superprojects.yml  | 16 ++++++++
 examples/c/.github/workflows/subtree.yml      | 37 +++++++++++++++++++
 examples/com/.github/subtrees.json            |  1 +
 examples/com/.github/superprojects.json       |  9 +++++
 .../com/.github/workflows/lint-subtrees.yml   | 19 ++++++++++
 .../.github/workflows/lint-superprojects.yml  | 16 ++++++++
 examples/com/.github/workflows/subtree.yml    | 37 +++++++++++++++++++
 examples/fortran/.github/subtrees.json        |  1 +
 examples/fortran/.github/superprojects.json   |  9 +++++
 .../.github/workflows/lint-subtrees.yml       | 19 ++++++++++
 .../.github/workflows/lint-superprojects.yml  | 16 ++++++++
 .../fortran/.github/workflows/subtree.yml     | 37 +++++++++++++++++++
 phreeqc3-doc/.github/subtrees.json            |  1 +
 phreeqc3-doc/.github/superprojects.json       | 10 +++++
 .../.github/workflows/lint-subtrees.yml       | 19 ++++++++++
 .../.github/workflows/lint-superprojects.yml  | 16 ++++++++
 phreeqc3-doc/.github/workflows/subtree.yml    | 37 +++++++++++++++++++
 phreeqc3-examples/.github/subtrees.json       |  1 +
 .../.github/workflows/lint-subtrees.yml       | 19 ++++++++++
 .../.github/workflows/subtree.yml             | 37 +++++++++++++++++++
 src/.github/subtrees.json                     |  7 ++++
 src/.github/superprojects.json                |  9 +++++
 src/.github/workflows/lint-subtrees.yml       | 22 +++++++++++
 src/.github/workflows/lint-superprojects.yml  | 16 ++++++++
 src/.github/workflows/subtree.yml             | 37 +++++++++++++++++++
 src/phreeqcpp/.github/subtrees.json           |  7 ++++
 src/phreeqcpp/.github/superprojects.json      |  8 ++++
 .../.github/workflows/lint-subtrees.yml       | 22 +++++++++++
 src/phreeqcpp/.github/workflows/subtree.yml   | 37 +++++++++++++++++++
 .../common/.github/superprojects.json         |  7 ++++
 .../.github/workflows/lint-superprojects.yml  | 16 ++++++++
 .../common/.github/workflows/subtree.yml      | 37 +++++++++++++++++++
 43 files changed, 792 insertions(+)
 create mode 100644 .github/subtrees.json
 create mode 100644 .github/workflows/lint-subtrees.yml
 create mode 100644 .github/workflows/subtree.yml
 create mode 100644 database/.github/subtrees.json
 create mode 100644 database/.github/superprojects.json
 create mode 100644 database/.github/workflows/lint-subtrees.yml
 create mode 100644 database/.github/workflows/lint-superprojects.yml
 create mode 100644 database/.github/workflows/subtree.yml
 create mode 100644 examples/c/.github/subtrees.json
 create mode 100644 examples/c/.github/superprojects.json
 create mode 100644 examples/c/.github/workflows/lint-subtrees.yml
 create mode 100644 examples/c/.github/workflows/lint-superprojects.yml
 create mode 100644 examples/c/.github/workflows/subtree.yml
 create mode 100644 examples/com/.github/subtrees.json
 create mode 100644 examples/com/.github/superprojects.json
 create mode 100644 examples/com/.github/workflows/lint-subtrees.yml
 create mode 100644 examples/com/.github/workflows/lint-superprojects.yml
 create mode 100644 examples/com/.github/workflows/subtree.yml
 create mode 100644 examples/fortran/.github/subtrees.json
 create mode 100644 examples/fortran/.github/superprojects.json
 create mode 100644 examples/fortran/.github/workflows/lint-subtrees.yml
 create mode 100644 examples/fortran/.github/workflows/lint-superprojects.yml
 create mode 100644 examples/fortran/.github/workflows/subtree.yml
 create mode 100644 phreeqc3-doc/.github/subtrees.json
 create mode 100644 phreeqc3-doc/.github/superprojects.json
 create mode 100644 phreeqc3-doc/.github/workflows/lint-subtrees.yml
 create mode 100644 phreeqc3-doc/.github/workflows/lint-superprojects.yml
 create mode 100644 phreeqc3-doc/.github/workflows/subtree.yml
 create mode 100644 phreeqc3-examples/.github/subtrees.json
 create mode 100644 phreeqc3-examples/.github/workflows/lint-subtrees.yml
 create mode 100644 phreeqc3-examples/.github/workflows/subtree.yml
 create mode 100644 src/.github/subtrees.json
 create mode 100644 src/.github/superprojects.json
 create mode 100644 src/.github/workflows/lint-subtrees.yml
 create mode 100644 src/.github/workflows/lint-superprojects.yml
 create mode 100644 src/.github/workflows/subtree.yml
 create mode 100644 src/phreeqcpp/.github/subtrees.json
 create mode 100644 src/phreeqcpp/.github/superprojects.json
 create mode 100644 src/phreeqcpp/.github/workflows/lint-subtrees.yml
 create mode 100644 src/phreeqcpp/.github/workflows/subtree.yml
 create mode 100644 src/phreeqcpp/common/.github/superprojects.json
 create mode 100644 src/phreeqcpp/common/.github/workflows/lint-superprojects.yml
 create mode 100644 src/phreeqcpp/common/.github/workflows/subtree.yml

diff --git a/.github/subtrees.json b/.github/subtrees.json
new file mode 100644
index 00000000..2e7193a9
--- /dev/null
+++ b/.github/subtrees.json
@@ -0,0 +1,37 @@
+[
+  {
+    "prefix": "src",
+    "url": "git@${CI_SERVER_HOST}:${GROUP}-subtrees/iphreeqc-src.git",
+    "repo": "usgs-coupled-subtrees/iphreeqc-src"
+  },
+  {
+    "prefix": "examples/c",
+    "url": "git@${CI_SERVER_HOST}:${GROUP}-subtrees/phreeqc-commanuscript-cgfinal-examples-c.git",
+    "repo": "usgs-coupled-subtrees/phreeqc-commanuscript-cgfinal-examples-c"
+  },
+  {
+    "prefix": "examples/com",
+    "url": "git@${CI_SERVER_HOST}:${GROUP}-subtrees/phreeqc-commanuscript-cgfinal-examples-com.git",
+    "repo": "usgs-coupled-subtrees/phreeqc-commanuscript-cgfinal-examples-com"
+  },
+  {
+    "prefix": "examples/fortran",
+    "url": "git@${CI_SERVER_HOST}:${GROUP}-subtrees/phreeqc-COMManuscript-CGfinal-examples-fortran.git",
+    "repo": "usgs-coupled-subtrees/phreeqc-COMManuscript-CGfinal-examples-fortran"
+  },
+  {
+    "prefix": "database",
+    "url": "git@${CI_SERVER_HOST}:${GROUP}-subtrees/phreeqc3-database.git",
+    "repo": "usgs-coupled-subtrees/phreeqc3-database"
+  },
+  {
+    "prefix": "phreeqc3-doc",
+    "url": "git@${CI_SERVER_HOST}:${GROUP}-subtrees/phreeqc3-doc.git",
+    "repo": "usgs-coupled-subtrees/phreeqc3-doc"
+  },
+  {
+    "prefix": "phreeqc3-examples",
+    "url": "git@${CI_SERVER_HOST}:${GROUP}-subtrees/phreeqc3-examples.git",
+    "repo": "usgs-coupled-subtrees/phreeqc3-examples"
+  }
+]
\ No newline at end of file
diff --git a/.github/workflows/lint-subtrees.yml b/.github/workflows/lint-subtrees.yml
new file mode 100644
index 00000000..71d8e58f
--- /dev/null
+++ b/.github/workflows/lint-subtrees.yml
@@ -0,0 +1,19 @@
+name: Lint subtrees.json
+
+on:
+  pull_request:
+    paths:
+      - '.github/subtrees.json'
+  workflow_call:
+  workflow_dispatch:
+
+jobs:
+  lint-subtrees:
+    runs-on: ubuntu-latest
+    env:
+      CI_SERVER_HOST: github.com
+      GROUP: usgs-coupled
+    steps:
+      - uses: usgs-coupled-subtrees/sync-subtrees-action/lint-subtrees/@main
+        with:
+          ssh-private-key: ${{ secrets.SSH_PRIVATE_KEY }}
diff --git a/.github/workflows/subtree.yml b/.github/workflows/subtree.yml
new file mode 100644
index 00000000..b4527205
--- /dev/null
+++ b/.github/workflows/subtree.yml
@@ -0,0 +1,37 @@
+name: Sync Subtrees
+
+on:
+  push:
+    branches:
+      - master
+  workflow_dispatch:
+    inputs:
+      dryRun:
+        description: 'If true, don’t push any changes (for testing only).'
+        required: true
+        default: false
+        type: boolean
+      testMerge:
+        description: 'Run in test mode, pushing to a test branch.'
+        required: true
+        default: false
+        type: boolean
+
+jobs:
+  sync-subtrees:
+    if: startsWith(github.repository, 'usgs-coupled-subtrees/')
+    runs-on: ubuntu-latest
+    env:
+      CI_SERVER_HOST: github.com
+      GROUP: usgs-coupled
+      GH_TOKEN: ${{ secrets.WORKFLOW_PAT }}
+    steps:
+      - name: Run sync-subtrees-action
+        uses: usgs-coupled-subtrees/sync-subtrees-action@main
+        with:
+          dryRun: ${{ inputs.dryRun }}
+          testMerge: ${{ inputs.testMerge }}
+          repository_name: ${{ github.event.repository.name }}
+          default_branch: ${{ github.event.repository.default_branch }}
+          run_number: ${{ github.run_number }}
+          ssh_private_key: ${{ secrets.SSH_PRIVATE_KEY }}
diff --git a/database/.github/subtrees.json b/database/.github/subtrees.json
new file mode 100644
index 00000000..fe51488c
--- /dev/null
+++ b/database/.github/subtrees.json
@@ -0,0 +1 @@
+[]
diff --git a/database/.github/superprojects.json b/database/.github/superprojects.json
new file mode 100644
index 00000000..c1048e5a
--- /dev/null
+++ b/database/.github/superprojects.json
@@ -0,0 +1,11 @@
+{
+  "usgs-coupled-subtrees/phreeqc3-database": {
+    "superprojects": [
+      "usgs-coupled-subtrees/iphreeqc",
+      "usgs-coupled-subtrees/iphreeqccom",
+      "usgs-coupled-subtrees/phreeqcrm",
+      "usgs-coupled-subtrees/phreeqc3",
+      "usgs-coupled-subtrees/wphast"
+    ]
+  }
+}
diff --git a/database/.github/workflows/lint-subtrees.yml b/database/.github/workflows/lint-subtrees.yml
new file mode 100644
index 00000000..71d8e58f
--- /dev/null
+++ b/database/.github/workflows/lint-subtrees.yml
@@ -0,0 +1,19 @@
+name: Lint subtrees.json
+
+on:
+  pull_request:
+    paths:
+      - '.github/subtrees.json'
+  workflow_call:
+  workflow_dispatch:
+
+jobs:
+  lint-subtrees:
+    runs-on: ubuntu-latest
+    env:
+      CI_SERVER_HOST: github.com
+      GROUP: usgs-coupled
+    steps:
+      - uses: usgs-coupled-subtrees/sync-subtrees-action/lint-subtrees/@main
+        with:
+          ssh-private-key: ${{ secrets.SSH_PRIVATE_KEY }}
diff --git a/database/.github/workflows/lint-superprojects.yml b/database/.github/workflows/lint-superprojects.yml
new file mode 100644
index 00000000..c157704f
--- /dev/null
+++ b/database/.github/workflows/lint-superprojects.yml
@@ -0,0 +1,20 @@
+name: Lint superprojects.json
+
+on:
+  pull_request:
+    paths:
+      - '.github/superprojects.json'
+  workflow_call:
+  workflow_dispatch:
+
+jobs:
+  lint-superprojects:
+    runs-on: ubuntu-latest
+    steps:
+      - uses: usgs-coupled-subtrees/sync-subtrees-action/lint-superprojects/@main
+        with:
+          ssh-private-key: ${{ secrets.SSH_PRIVATE_KEY }}
+          # skip-repos: |
+          #   - usgs-coupled-subtrees/iphreeqccom
+          #   - usgs-coupled-subtrees/phreeqcrm-src
+
diff --git a/database/.github/workflows/subtree.yml b/database/.github/workflows/subtree.yml
new file mode 100644
index 00000000..b4527205
--- /dev/null
+++ b/database/.github/workflows/subtree.yml
@@ -0,0 +1,37 @@
+name: Sync Subtrees
+
+on:
+  push:
+    branches:
+      - master
+  workflow_dispatch:
+    inputs:
+      dryRun:
+        description: 'If true, don’t push any changes (for testing only).'
+        required: true
+        default: false
+        type: boolean
+      testMerge:
+        description: 'Run in test mode, pushing to a test branch.'
+        required: true
+        default: false
+        type: boolean
+
+jobs:
+  sync-subtrees:
+    if: startsWith(github.repository, 'usgs-coupled-subtrees/')
+    runs-on: ubuntu-latest
+    env:
+      CI_SERVER_HOST: github.com
+      GROUP: usgs-coupled
+      GH_TOKEN: ${{ secrets.WORKFLOW_PAT }}
+    steps:
+      - name: Run sync-subtrees-action
+        uses: usgs-coupled-subtrees/sync-subtrees-action@main
+        with:
+          dryRun: ${{ inputs.dryRun }}
+          testMerge: ${{ inputs.testMerge }}
+          repository_name: ${{ github.event.repository.name }}
+          default_branch: ${{ github.event.repository.default_branch }}
+          run_number: ${{ github.run_number }}
+          ssh_private_key: ${{ secrets.SSH_PRIVATE_KEY }}
diff --git a/examples/c/.github/subtrees.json b/examples/c/.github/subtrees.json
new file mode 100644
index 00000000..fe51488c
--- /dev/null
+++ b/examples/c/.github/subtrees.json
@@ -0,0 +1 @@
+[]
diff --git a/examples/c/.github/superprojects.json b/examples/c/.github/superprojects.json
new file mode 100644
index 00000000..c04bbc0d
--- /dev/null
+++ b/examples/c/.github/superprojects.json
@@ -0,0 +1,9 @@
+{
+  "usgs-coupled-subtrees/phreeqc-commanuscript-cgfinal-examples-c": {
+    "superprojects": [
+      "usgs-coupled-subtrees/iphreeqc",
+      "usgs-coupled-subtrees/iphreeqccom",
+      "usgs-coupled-subtrees/phreeqc"
+    ]
+  }
+}
diff --git a/examples/c/.github/workflows/lint-subtrees.yml b/examples/c/.github/workflows/lint-subtrees.yml
new file mode 100644
index 00000000..71d8e58f
--- /dev/null
+++ b/examples/c/.github/workflows/lint-subtrees.yml
@@ -0,0 +1,19 @@
+name: Lint subtrees.json
+
+on:
+  pull_request:
+    paths:
+      - '.github/subtrees.json'
+  workflow_call:
+  workflow_dispatch:
+
+jobs:
+  lint-subtrees:
+    runs-on: ubuntu-latest
+    env:
+      CI_SERVER_HOST: github.com
+      GROUP: usgs-coupled
+    steps:
+      - uses: usgs-coupled-subtrees/sync-subtrees-action/lint-subtrees/@main
+        with:
+          ssh-private-key: ${{ secrets.SSH_PRIVATE_KEY }}
diff --git a/examples/c/.github/workflows/lint-superprojects.yml b/examples/c/.github/workflows/lint-superprojects.yml
new file mode 100644
index 00000000..b46ff4bc
--- /dev/null
+++ b/examples/c/.github/workflows/lint-superprojects.yml
@@ -0,0 +1,16 @@
+name: Lint superprojects.json
+
+on:
+  pull_request:
+    paths:
+      - '.github/superprojects.json'
+  workflow_call:
+  workflow_dispatch:
+
+jobs:
+  lint-superprojects:
+    runs-on: ubuntu-latest
+    steps:
+      - uses: usgs-coupled-subtrees/sync-subtrees-action/lint-superprojects/@main
+        with:
+          ssh-private-key: ${{ secrets.SSH_PRIVATE_KEY }}
diff --git a/examples/c/.github/workflows/subtree.yml b/examples/c/.github/workflows/subtree.yml
new file mode 100644
index 00000000..b4527205
--- /dev/null
+++ b/examples/c/.github/workflows/subtree.yml
@@ -0,0 +1,37 @@
+name: Sync Subtrees
+
+on:
+  push:
+    branches:
+      - master
+  workflow_dispatch:
+    inputs:
+      dryRun:
+        description: 'If true, don’t push any changes (for testing only).'
+        required: true
+        default: false
+        type: boolean
+      testMerge:
+        description: 'Run in test mode, pushing to a test branch.'
+        required: true
+        default: false
+        type: boolean
+
+jobs:
+  sync-subtrees:
+    if: startsWith(github.repository, 'usgs-coupled-subtrees/')
+    runs-on: ubuntu-latest
+    env:
+      CI_SERVER_HOST: github.com
+      GROUP: usgs-coupled
+      GH_TOKEN: ${{ secrets.WORKFLOW_PAT }}
+    steps:
+      - name: Run sync-subtrees-action
+        uses: usgs-coupled-subtrees/sync-subtrees-action@main
+        with:
+          dryRun: ${{ inputs.dryRun }}
+          testMerge: ${{ inputs.testMerge }}
+          repository_name: ${{ github.event.repository.name }}
+          default_branch: ${{ github.event.repository.default_branch }}
+          run_number: ${{ github.run_number }}
+          ssh_private_key: ${{ secrets.SSH_PRIVATE_KEY }}
diff --git a/examples/com/.github/subtrees.json b/examples/com/.github/subtrees.json
new file mode 100644
index 00000000..fe51488c
--- /dev/null
+++ b/examples/com/.github/subtrees.json
@@ -0,0 +1 @@
+[]
diff --git a/examples/com/.github/superprojects.json b/examples/com/.github/superprojects.json
new file mode 100644
index 00000000..b865fe72
--- /dev/null
+++ b/examples/com/.github/superprojects.json
@@ -0,0 +1,9 @@
+{
+  "usgs-coupled-subtrees/phreeqc-commanuscript-cgfinal-examples-com": {
+    "superprojects": [
+      "usgs-coupled-subtrees/iphreeqc",
+      "usgs-coupled-subtrees/iphreeqccom",
+      "usgs-coupled-subtrees/phreeqc"
+    ]
+  }
+}
diff --git a/examples/com/.github/workflows/lint-subtrees.yml b/examples/com/.github/workflows/lint-subtrees.yml
new file mode 100644
index 00000000..71d8e58f
--- /dev/null
+++ b/examples/com/.github/workflows/lint-subtrees.yml
@@ -0,0 +1,19 @@
+name: Lint subtrees.json
+
+on:
+  pull_request:
+    paths:
+      - '.github/subtrees.json'
+  workflow_call:
+  workflow_dispatch:
+
+jobs:
+  lint-subtrees:
+    runs-on: ubuntu-latest
+    env:
+      CI_SERVER_HOST: github.com
+      GROUP: usgs-coupled
+    steps:
+      - uses: usgs-coupled-subtrees/sync-subtrees-action/lint-subtrees/@main
+        with:
+          ssh-private-key: ${{ secrets.SSH_PRIVATE_KEY }}
diff --git a/examples/com/.github/workflows/lint-superprojects.yml b/examples/com/.github/workflows/lint-superprojects.yml
new file mode 100644
index 00000000..b46ff4bc
--- /dev/null
+++ b/examples/com/.github/workflows/lint-superprojects.yml
@@ -0,0 +1,16 @@
+name: Lint superprojects.json
+
+on:
+  pull_request:
+    paths:
+      - '.github/superprojects.json'
+  workflow_call:
+  workflow_dispatch:
+
+jobs:
+  lint-superprojects:
+    runs-on: ubuntu-latest
+    steps:
+      - uses: usgs-coupled-subtrees/sync-subtrees-action/lint-superprojects/@main
+        with:
+          ssh-private-key: ${{ secrets.SSH_PRIVATE_KEY }}
diff --git a/examples/com/.github/workflows/subtree.yml b/examples/com/.github/workflows/subtree.yml
new file mode 100644
index 00000000..b4527205
--- /dev/null
+++ b/examples/com/.github/workflows/subtree.yml
@@ -0,0 +1,37 @@
+name: Sync Subtrees
+
+on:
+  push:
+    branches:
+      - master
+  workflow_dispatch:
+    inputs:
+      dryRun:
+        description: 'If true, don’t push any changes (for testing only).'
+        required: true
+        default: false
+        type: boolean
+      testMerge:
+        description: 'Run in test mode, pushing to a test branch.'
+        required: true
+        default: false
+        type: boolean
+
+jobs:
+  sync-subtrees:
+    if: startsWith(github.repository, 'usgs-coupled-subtrees/')
+    runs-on: ubuntu-latest
+    env:
+      CI_SERVER_HOST: github.com
+      GROUP: usgs-coupled
+      GH_TOKEN: ${{ secrets.WORKFLOW_PAT }}
+    steps:
+      - name: Run sync-subtrees-action
+        uses: usgs-coupled-subtrees/sync-subtrees-action@main
+        with:
+          dryRun: ${{ inputs.dryRun }}
+          testMerge: ${{ inputs.testMerge }}
+          repository_name: ${{ github.event.repository.name }}
+          default_branch: ${{ github.event.repository.default_branch }}
+          run_number: ${{ github.run_number }}
+          ssh_private_key: ${{ secrets.SSH_PRIVATE_KEY }}
diff --git a/examples/fortran/.github/subtrees.json b/examples/fortran/.github/subtrees.json
new file mode 100644
index 00000000..fe51488c
--- /dev/null
+++ b/examples/fortran/.github/subtrees.json
@@ -0,0 +1 @@
+[]
diff --git a/examples/fortran/.github/superprojects.json b/examples/fortran/.github/superprojects.json
new file mode 100644
index 00000000..951d3f2d
--- /dev/null
+++ b/examples/fortran/.github/superprojects.json
@@ -0,0 +1,9 @@
+{
+  "usgs-coupled-subtrees/phreeqc-COMManuscript-CGfinal-examples-fortran": {
+    "superprojects": [
+      "usgs-coupled-subtrees/iphreeqc",
+      "usgs-coupled-subtrees/iphreeqccom",
+      "usgs-coupled-subtrees/phreeqc"
+    ]
+  }
+}
diff --git a/examples/fortran/.github/workflows/lint-subtrees.yml b/examples/fortran/.github/workflows/lint-subtrees.yml
new file mode 100644
index 00000000..71d8e58f
--- /dev/null
+++ b/examples/fortran/.github/workflows/lint-subtrees.yml
@@ -0,0 +1,19 @@
+name: Lint subtrees.json
+
+on:
+  pull_request:
+    paths:
+      - '.github/subtrees.json'
+  workflow_call:
+  workflow_dispatch:
+
+jobs:
+  lint-subtrees:
+    runs-on: ubuntu-latest
+    env:
+      CI_SERVER_HOST: github.com
+      GROUP: usgs-coupled
+    steps:
+      - uses: usgs-coupled-subtrees/sync-subtrees-action/lint-subtrees/@main
+        with:
+          ssh-private-key: ${{ secrets.SSH_PRIVATE_KEY }}
diff --git a/examples/fortran/.github/workflows/lint-superprojects.yml b/examples/fortran/.github/workflows/lint-superprojects.yml
new file mode 100644
index 00000000..b46ff4bc
--- /dev/null
+++ b/examples/fortran/.github/workflows/lint-superprojects.yml
@@ -0,0 +1,16 @@
+name: Lint superprojects.json
+
+on:
+  pull_request:
+    paths:
+      - '.github/superprojects.json'
+  workflow_call:
+  workflow_dispatch:
+
+jobs:
+  lint-superprojects:
+    runs-on: ubuntu-latest
+    steps:
+      - uses: usgs-coupled-subtrees/sync-subtrees-action/lint-superprojects/@main
+        with:
+          ssh-private-key: ${{ secrets.SSH_PRIVATE_KEY }}
diff --git a/examples/fortran/.github/workflows/subtree.yml b/examples/fortran/.github/workflows/subtree.yml
new file mode 100644
index 00000000..b4527205
--- /dev/null
+++ b/examples/fortran/.github/workflows/subtree.yml
@@ -0,0 +1,37 @@
+name: Sync Subtrees
+
+on:
+  push:
+    branches:
+      - master
+  workflow_dispatch:
+    inputs:
+      dryRun:
+        description: 'If true, don’t push any changes (for testing only).'
+        required: true
+        default: false
+        type: boolean
+      testMerge:
+        description: 'Run in test mode, pushing to a test branch.'
+        required: true
+        default: false
+        type: boolean
+
+jobs:
+  sync-subtrees:
+    if: startsWith(github.repository, 'usgs-coupled-subtrees/')
+    runs-on: ubuntu-latest
+    env:
+      CI_SERVER_HOST: github.com
+      GROUP: usgs-coupled
+      GH_TOKEN: ${{ secrets.WORKFLOW_PAT }}
+    steps:
+      - name: Run sync-subtrees-action
+        uses: usgs-coupled-subtrees/sync-subtrees-action@main
+        with:
+          dryRun: ${{ inputs.dryRun }}
+          testMerge: ${{ inputs.testMerge }}
+          repository_name: ${{ github.event.repository.name }}
+          default_branch: ${{ github.event.repository.default_branch }}
+          run_number: ${{ github.run_number }}
+          ssh_private_key: ${{ secrets.SSH_PRIVATE_KEY }}
diff --git a/phreeqc3-doc/.github/subtrees.json b/phreeqc3-doc/.github/subtrees.json
new file mode 100644
index 00000000..fe51488c
--- /dev/null
+++ b/phreeqc3-doc/.github/subtrees.json
@@ -0,0 +1 @@
+[]
diff --git a/phreeqc3-doc/.github/superprojects.json b/phreeqc3-doc/.github/superprojects.json
new file mode 100644
index 00000000..837f958a
--- /dev/null
+++ b/phreeqc3-doc/.github/superprojects.json
@@ -0,0 +1,10 @@
+{
+  "usgs-coupled-subtrees/phreeqc3-doc": {
+    "superprojects": [
+      "usgs-coupled-subtrees/iphreeqc",
+      "usgs-coupled-subtrees/iphreeqccom",
+      "usgs-coupled-subtrees/phast3-doc",
+      "usgs-coupled-subtrees/phreeqc3"
+    ]
+  }
+}
diff --git a/phreeqc3-doc/.github/workflows/lint-subtrees.yml b/phreeqc3-doc/.github/workflows/lint-subtrees.yml
new file mode 100644
index 00000000..71d8e58f
--- /dev/null
+++ b/phreeqc3-doc/.github/workflows/lint-subtrees.yml
@@ -0,0 +1,19 @@
+name: Lint subtrees.json
+
+on:
+  pull_request:
+    paths:
+      - '.github/subtrees.json'
+  workflow_call:
+  workflow_dispatch:
+
+jobs:
+  lint-subtrees:
+    runs-on: ubuntu-latest
+    env:
+      CI_SERVER_HOST: github.com
+      GROUP: usgs-coupled
+    steps:
+      - uses: usgs-coupled-subtrees/sync-subtrees-action/lint-subtrees/@main
+        with:
+          ssh-private-key: ${{ secrets.SSH_PRIVATE_KEY }}
diff --git a/phreeqc3-doc/.github/workflows/lint-superprojects.yml b/phreeqc3-doc/.github/workflows/lint-superprojects.yml
new file mode 100644
index 00000000..b46ff4bc
--- /dev/null
+++ b/phreeqc3-doc/.github/workflows/lint-superprojects.yml
@@ -0,0 +1,16 @@
+name: Lint superprojects.json
+
+on:
+  pull_request:
+    paths:
+      - '.github/superprojects.json'
+  workflow_call:
+  workflow_dispatch:
+
+jobs:
+  lint-superprojects:
+    runs-on: ubuntu-latest
+    steps:
+      - uses: usgs-coupled-subtrees/sync-subtrees-action/lint-superprojects/@main
+        with:
+          ssh-private-key: ${{ secrets.SSH_PRIVATE_KEY }}
diff --git a/phreeqc3-doc/.github/workflows/subtree.yml b/phreeqc3-doc/.github/workflows/subtree.yml
new file mode 100644
index 00000000..b4527205
--- /dev/null
+++ b/phreeqc3-doc/.github/workflows/subtree.yml
@@ -0,0 +1,37 @@
+name: Sync Subtrees
+
+on:
+  push:
+    branches:
+      - master
+  workflow_dispatch:
+    inputs:
+      dryRun:
+        description: 'If true, don’t push any changes (for testing only).'
+        required: true
+        default: false
+        type: boolean
+      testMerge:
+        description: 'Run in test mode, pushing to a test branch.'
+        required: true
+        default: false
+        type: boolean
+
+jobs:
+  sync-subtrees:
+    if: startsWith(github.repository, 'usgs-coupled-subtrees/')
+    runs-on: ubuntu-latest
+    env:
+      CI_SERVER_HOST: github.com
+      GROUP: usgs-coupled
+      GH_TOKEN: ${{ secrets.WORKFLOW_PAT }}
+    steps:
+      - name: Run sync-subtrees-action
+        uses: usgs-coupled-subtrees/sync-subtrees-action@main
+        with:
+          dryRun: ${{ inputs.dryRun }}
+          testMerge: ${{ inputs.testMerge }}
+          repository_name: ${{ github.event.repository.name }}
+          default_branch: ${{ github.event.repository.default_branch }}
+          run_number: ${{ github.run_number }}
+          ssh_private_key: ${{ secrets.SSH_PRIVATE_KEY }}
diff --git a/phreeqc3-examples/.github/subtrees.json b/phreeqc3-examples/.github/subtrees.json
new file mode 100644
index 00000000..fe51488c
--- /dev/null
+++ b/phreeqc3-examples/.github/subtrees.json
@@ -0,0 +1 @@
+[]
diff --git a/phreeqc3-examples/.github/workflows/lint-subtrees.yml b/phreeqc3-examples/.github/workflows/lint-subtrees.yml
new file mode 100644
index 00000000..71d8e58f
--- /dev/null
+++ b/phreeqc3-examples/.github/workflows/lint-subtrees.yml
@@ -0,0 +1,19 @@
+name: Lint subtrees.json
+
+on:
+  pull_request:
+    paths:
+      - '.github/subtrees.json'
+  workflow_call:
+  workflow_dispatch:
+
+jobs:
+  lint-subtrees:
+    runs-on: ubuntu-latest
+    env:
+      CI_SERVER_HOST: github.com
+      GROUP: usgs-coupled
+    steps:
+      - uses: usgs-coupled-subtrees/sync-subtrees-action/lint-subtrees/@main
+        with:
+          ssh-private-key: ${{ secrets.SSH_PRIVATE_KEY }}
diff --git a/phreeqc3-examples/.github/workflows/subtree.yml b/phreeqc3-examples/.github/workflows/subtree.yml
new file mode 100644
index 00000000..b4527205
--- /dev/null
+++ b/phreeqc3-examples/.github/workflows/subtree.yml
@@ -0,0 +1,37 @@
+name: Sync Subtrees
+
+on:
+  push:
+    branches:
+      - master
+  workflow_dispatch:
+    inputs:
+      dryRun:
+        description: 'If true, don’t push any changes (for testing only).'
+        required: true
+        default: false
+        type: boolean
+      testMerge:
+        description: 'Run in test mode, pushing to a test branch.'
+        required: true
+        default: false
+        type: boolean
+
+jobs:
+  sync-subtrees:
+    if: startsWith(github.repository, 'usgs-coupled-subtrees/')
+    runs-on: ubuntu-latest
+    env:
+      CI_SERVER_HOST: github.com
+      GROUP: usgs-coupled
+      GH_TOKEN: ${{ secrets.WORKFLOW_PAT }}
+    steps:
+      - name: Run sync-subtrees-action
+        uses: usgs-coupled-subtrees/sync-subtrees-action@main
+        with:
+          dryRun: ${{ inputs.dryRun }}
+          testMerge: ${{ inputs.testMerge }}
+          repository_name: ${{ github.event.repository.name }}
+          default_branch: ${{ github.event.repository.default_branch }}
+          run_number: ${{ github.run_number }}
+          ssh_private_key: ${{ secrets.SSH_PRIVATE_KEY }}
diff --git a/src/.github/subtrees.json b/src/.github/subtrees.json
new file mode 100644
index 00000000..352be8c8
--- /dev/null
+++ b/src/.github/subtrees.json
@@ -0,0 +1,7 @@
+[
+  {
+    "prefix": "phreeqcpp",
+    "url": "git@${CI_SERVER_HOST}:${GROUP}-subtrees/phreeqc3-src.git",
+    "repo": "usgs-coupled-subtrees/phreeqc3-src"
+  }
+]
\ No newline at end of file
diff --git a/src/.github/superprojects.json b/src/.github/superprojects.json
new file mode 100644
index 00000000..bbc77cf2
--- /dev/null
+++ b/src/.github/superprojects.json
@@ -0,0 +1,9 @@
+{
+  "usgs-coupled-subtrees/iphreeqc-src": {
+    "superprojects": [
+      "usgs-coupled-subtrees/iphreeqc",
+      "usgs-coupled-subtrees/iphreeqccom",
+      "usgs-coupled-subtrees/phreeqcrm-src"
+    ]
+  }
+}
diff --git a/src/.github/workflows/lint-subtrees.yml b/src/.github/workflows/lint-subtrees.yml
new file mode 100644
index 00000000..7af56b67
--- /dev/null
+++ b/src/.github/workflows/lint-subtrees.yml
@@ -0,0 +1,22 @@
+# This workflow lints the subtrees.json file to ensure it is valid and up-to-date.
+# It is triggered on pull requests that modify the subtrees.json file or can be run manually
+# via the GitHub Actions UI.
+name: Lint subtrees.json
+
+on:
+  pull_request:
+    paths:
+      - '.github/subtrees.json'
+  workflow_call:
+  workflow_dispatch:
+
+jobs:
+  lint-subtrees:
+    runs-on: ubuntu-latest
+    env:
+      CI_SERVER_HOST: github.com
+      GROUP: usgs-coupled
+    steps:
+      - uses: usgs-coupled-subtrees/sync-subtrees-action/lint-subtrees/@main
+        with:
+          ssh-private-key: ${{ secrets.SSH_PRIVATE_KEY }}
diff --git a/src/.github/workflows/lint-superprojects.yml b/src/.github/workflows/lint-superprojects.yml
new file mode 100644
index 00000000..b46ff4bc
--- /dev/null
+++ b/src/.github/workflows/lint-superprojects.yml
@@ -0,0 +1,16 @@
+name: Lint superprojects.json
+
+on:
+  pull_request:
+    paths:
+      - '.github/superprojects.json'
+  workflow_call:
+  workflow_dispatch:
+
+jobs:
+  lint-superprojects:
+    runs-on: ubuntu-latest
+    steps:
+      - uses: usgs-coupled-subtrees/sync-subtrees-action/lint-superprojects/@main
+        with:
+          ssh-private-key: ${{ secrets.SSH_PRIVATE_KEY }}
diff --git a/src/.github/workflows/subtree.yml b/src/.github/workflows/subtree.yml
new file mode 100644
index 00000000..b4527205
--- /dev/null
+++ b/src/.github/workflows/subtree.yml
@@ -0,0 +1,37 @@
+name: Sync Subtrees
+
+on:
+  push:
+    branches:
+      - master
+  workflow_dispatch:
+    inputs:
+      dryRun:
+        description: 'If true, don’t push any changes (for testing only).'
+        required: true
+        default: false
+        type: boolean
+      testMerge:
+        description: 'Run in test mode, pushing to a test branch.'
+        required: true
+        default: false
+        type: boolean
+
+jobs:
+  sync-subtrees:
+    if: startsWith(github.repository, 'usgs-coupled-subtrees/')
+    runs-on: ubuntu-latest
+    env:
+      CI_SERVER_HOST: github.com
+      GROUP: usgs-coupled
+      GH_TOKEN: ${{ secrets.WORKFLOW_PAT }}
+    steps:
+      - name: Run sync-subtrees-action
+        uses: usgs-coupled-subtrees/sync-subtrees-action@main
+        with:
+          dryRun: ${{ inputs.dryRun }}
+          testMerge: ${{ inputs.testMerge }}
+          repository_name: ${{ github.event.repository.name }}
+          default_branch: ${{ github.event.repository.default_branch }}
+          run_number: ${{ github.run_number }}
+          ssh_private_key: ${{ secrets.SSH_PRIVATE_KEY }}
diff --git a/src/phreeqcpp/.github/subtrees.json b/src/phreeqcpp/.github/subtrees.json
new file mode 100644
index 00000000..ff31b0dd
--- /dev/null
+++ b/src/phreeqcpp/.github/subtrees.json
@@ -0,0 +1,7 @@
+[
+  {
+    "prefix": "common",
+    "url": "git@${CI_SERVER_HOST}:${GROUP}-subtrees/phreeqc3-src-common.git",
+    "repo": "usgs-coupled-subtrees/phreeqc3-src-common"
+  }
+]
\ No newline at end of file
diff --git a/src/phreeqcpp/.github/superprojects.json b/src/phreeqcpp/.github/superprojects.json
new file mode 100644
index 00000000..97e0591c
--- /dev/null
+++ b/src/phreeqcpp/.github/superprojects.json
@@ -0,0 +1,8 @@
+{
+  "usgs-coupled-subtrees/phreeqc3-src": {
+    "superprojects": [
+      "usgs-coupled-subtrees/iphreeqc-src",
+      "usgs-coupled-subtrees/phreeqc3"
+    ]
+  }
+}
diff --git a/src/phreeqcpp/.github/workflows/lint-subtrees.yml b/src/phreeqcpp/.github/workflows/lint-subtrees.yml
new file mode 100644
index 00000000..7af56b67
--- /dev/null
+++ b/src/phreeqcpp/.github/workflows/lint-subtrees.yml
@@ -0,0 +1,22 @@
+# This workflow lints the subtrees.json file to ensure it is valid and up-to-date.
+# It is triggered on pull requests that modify the subtrees.json file or can be run manually
+# via the GitHub Actions UI.
+name: Lint subtrees.json
+
+on:
+  pull_request:
+    paths:
+      - '.github/subtrees.json'
+  workflow_call:
+  workflow_dispatch:
+
+jobs:
+  lint-subtrees:
+    runs-on: ubuntu-latest
+    env:
+      CI_SERVER_HOST: github.com
+      GROUP: usgs-coupled
+    steps:
+      - uses: usgs-coupled-subtrees/sync-subtrees-action/lint-subtrees/@main
+        with:
+          ssh-private-key: ${{ secrets.SSH_PRIVATE_KEY }}
diff --git a/src/phreeqcpp/.github/workflows/subtree.yml b/src/phreeqcpp/.github/workflows/subtree.yml
new file mode 100644
index 00000000..b4527205
--- /dev/null
+++ b/src/phreeqcpp/.github/workflows/subtree.yml
@@ -0,0 +1,37 @@
+name: Sync Subtrees
+
+on:
+  push:
+    branches:
+      - master
+  workflow_dispatch:
+    inputs:
+      dryRun:
+        description: 'If true, don’t push any changes (for testing only).'
+        required: true
+        default: false
+        type: boolean
+      testMerge:
+        description: 'Run in test mode, pushing to a test branch.'
+        required: true
+        default: false
+        type: boolean
+
+jobs:
+  sync-subtrees:
+    if: startsWith(github.repository, 'usgs-coupled-subtrees/')
+    runs-on: ubuntu-latest
+    env:
+      CI_SERVER_HOST: github.com
+      GROUP: usgs-coupled
+      GH_TOKEN: ${{ secrets.WORKFLOW_PAT }}
+    steps:
+      - name: Run sync-subtrees-action
+        uses: usgs-coupled-subtrees/sync-subtrees-action@main
+        with:
+          dryRun: ${{ inputs.dryRun }}
+          testMerge: ${{ inputs.testMerge }}
+          repository_name: ${{ github.event.repository.name }}
+          default_branch: ${{ github.event.repository.default_branch }}
+          run_number: ${{ github.run_number }}
+          ssh_private_key: ${{ secrets.SSH_PRIVATE_KEY }}
diff --git a/src/phreeqcpp/common/.github/superprojects.json b/src/phreeqcpp/common/.github/superprojects.json
new file mode 100644
index 00000000..89a9ab74
--- /dev/null
+++ b/src/phreeqcpp/common/.github/superprojects.json
@@ -0,0 +1,7 @@
+{
+  "usgs-coupled-subtrees/phreeqc3-src-common": {
+    "superprojects": [
+      "usgs-coupled-subtrees/phreeqc3-src"
+    ]
+  }
+}
diff --git a/src/phreeqcpp/common/.github/workflows/lint-superprojects.yml b/src/phreeqcpp/common/.github/workflows/lint-superprojects.yml
new file mode 100644
index 00000000..b46ff4bc
--- /dev/null
+++ b/src/phreeqcpp/common/.github/workflows/lint-superprojects.yml
@@ -0,0 +1,16 @@
+name: Lint superprojects.json
+
+on:
+  pull_request:
+    paths:
+      - '.github/superprojects.json'
+  workflow_call:
+  workflow_dispatch:
+
+jobs:
+  lint-superprojects:
+    runs-on: ubuntu-latest
+    steps:
+      - uses: usgs-coupled-subtrees/sync-subtrees-action/lint-superprojects/@main
+        with:
+          ssh-private-key: ${{ secrets.SSH_PRIVATE_KEY }}
diff --git a/src/phreeqcpp/common/.github/workflows/subtree.yml b/src/phreeqcpp/common/.github/workflows/subtree.yml
new file mode 100644
index 00000000..b4527205
--- /dev/null
+++ b/src/phreeqcpp/common/.github/workflows/subtree.yml
@@ -0,0 +1,37 @@
+name: Sync Subtrees
+
+on:
+  push:
+    branches:
+      - master
+  workflow_dispatch:
+    inputs:
+      dryRun:
+        description: 'If true, don’t push any changes (for testing only).'
+        required: true
+        default: false
+        type: boolean
+      testMerge:
+        description: 'Run in test mode, pushing to a test branch.'
+        required: true
+        default: false
+        type: boolean
+
+jobs:
+  sync-subtrees:
+    if: startsWith(github.repository, 'usgs-coupled-subtrees/')
+    runs-on: ubuntu-latest
+    env:
+      CI_SERVER_HOST: github.com
+      GROUP: usgs-coupled
+      GH_TOKEN: ${{ secrets.WORKFLOW_PAT }}
+    steps:
+      - name: Run sync-subtrees-action
+        uses: usgs-coupled-subtrees/sync-subtrees-action@main
+        with:
+          dryRun: ${{ inputs.dryRun }}
+          testMerge: ${{ inputs.testMerge }}
+          repository_name: ${{ github.event.repository.name }}
+          default_branch: ${{ github.event.repository.default_branch }}
+          run_number: ${{ github.run_number }}
+          ssh_private_key: ${{ secrets.SSH_PRIVATE_KEY }}

From e2bd17174b917c46184eaf107ea7add8f4b328e6 Mon Sep 17 00:00:00 2001
From: "github-actions[bot]"
 <41898282+github-actions[bot]@users.noreply.github.com>
Date: Wed, 6 Aug 2025 22:48:13 +0000
Subject: [PATCH 364/384] Squashed 'src/' changes from b15a6bde..b33a48e2

b33a48e2 Add workflows and configuration for syncing and linting subtrees

git-subtree-dir: src
git-subtree-split: b33a48e2bab452868b846a242ce3ac8ba7e4748f
---
 .github/subtrees.json                         |  7 ++++
 .github/superprojects.json                    |  9 +++++
 .github/workflows/lint-subtrees.yml           | 22 +++++++++++
 .github/workflows/lint-superprojects.yml      | 16 ++++++++
 .github/workflows/subtree.yml                 | 37 +++++++++++++++++++
 phreeqcpp/.github/subtrees.json               |  7 ++++
 phreeqcpp/.github/superprojects.json          |  8 ++++
 phreeqcpp/.github/workflows/lint-subtrees.yml | 22 +++++++++++
 phreeqcpp/.github/workflows/subtree.yml       | 37 +++++++++++++++++++
 phreeqcpp/common/.github/superprojects.json   |  7 ++++
 .../.github/workflows/lint-superprojects.yml  | 16 ++++++++
 .../common/.github/workflows/subtree.yml      | 37 +++++++++++++++++++
 12 files changed, 225 insertions(+)
 create mode 100644 .github/subtrees.json
 create mode 100644 .github/superprojects.json
 create mode 100644 .github/workflows/lint-subtrees.yml
 create mode 100644 .github/workflows/lint-superprojects.yml
 create mode 100644 .github/workflows/subtree.yml
 create mode 100644 phreeqcpp/.github/subtrees.json
 create mode 100644 phreeqcpp/.github/superprojects.json
 create mode 100644 phreeqcpp/.github/workflows/lint-subtrees.yml
 create mode 100644 phreeqcpp/.github/workflows/subtree.yml
 create mode 100644 phreeqcpp/common/.github/superprojects.json
 create mode 100644 phreeqcpp/common/.github/workflows/lint-superprojects.yml
 create mode 100644 phreeqcpp/common/.github/workflows/subtree.yml

diff --git a/.github/subtrees.json b/.github/subtrees.json
new file mode 100644
index 00000000..352be8c8
--- /dev/null
+++ b/.github/subtrees.json
@@ -0,0 +1,7 @@
+[
+  {
+    "prefix": "phreeqcpp",
+    "url": "git@${CI_SERVER_HOST}:${GROUP}-subtrees/phreeqc3-src.git",
+    "repo": "usgs-coupled-subtrees/phreeqc3-src"
+  }
+]
\ No newline at end of file
diff --git a/.github/superprojects.json b/.github/superprojects.json
new file mode 100644
index 00000000..bbc77cf2
--- /dev/null
+++ b/.github/superprojects.json
@@ -0,0 +1,9 @@
+{
+  "usgs-coupled-subtrees/iphreeqc-src": {
+    "superprojects": [
+      "usgs-coupled-subtrees/iphreeqc",
+      "usgs-coupled-subtrees/iphreeqccom",
+      "usgs-coupled-subtrees/phreeqcrm-src"
+    ]
+  }
+}
diff --git a/.github/workflows/lint-subtrees.yml b/.github/workflows/lint-subtrees.yml
new file mode 100644
index 00000000..7af56b67
--- /dev/null
+++ b/.github/workflows/lint-subtrees.yml
@@ -0,0 +1,22 @@
+# This workflow lints the subtrees.json file to ensure it is valid and up-to-date.
+# It is triggered on pull requests that modify the subtrees.json file or can be run manually
+# via the GitHub Actions UI.
+name: Lint subtrees.json
+
+on:
+  pull_request:
+    paths:
+      - '.github/subtrees.json'
+  workflow_call:
+  workflow_dispatch:
+
+jobs:
+  lint-subtrees:
+    runs-on: ubuntu-latest
+    env:
+      CI_SERVER_HOST: github.com
+      GROUP: usgs-coupled
+    steps:
+      - uses: usgs-coupled-subtrees/sync-subtrees-action/lint-subtrees/@main
+        with:
+          ssh-private-key: ${{ secrets.SSH_PRIVATE_KEY }}
diff --git a/.github/workflows/lint-superprojects.yml b/.github/workflows/lint-superprojects.yml
new file mode 100644
index 00000000..b46ff4bc
--- /dev/null
+++ b/.github/workflows/lint-superprojects.yml
@@ -0,0 +1,16 @@
+name: Lint superprojects.json
+
+on:
+  pull_request:
+    paths:
+      - '.github/superprojects.json'
+  workflow_call:
+  workflow_dispatch:
+
+jobs:
+  lint-superprojects:
+    runs-on: ubuntu-latest
+    steps:
+      - uses: usgs-coupled-subtrees/sync-subtrees-action/lint-superprojects/@main
+        with:
+          ssh-private-key: ${{ secrets.SSH_PRIVATE_KEY }}
diff --git a/.github/workflows/subtree.yml b/.github/workflows/subtree.yml
new file mode 100644
index 00000000..b4527205
--- /dev/null
+++ b/.github/workflows/subtree.yml
@@ -0,0 +1,37 @@
+name: Sync Subtrees
+
+on:
+  push:
+    branches:
+      - master
+  workflow_dispatch:
+    inputs:
+      dryRun:
+        description: 'If true, don’t push any changes (for testing only).'
+        required: true
+        default: false
+        type: boolean
+      testMerge:
+        description: 'Run in test mode, pushing to a test branch.'
+        required: true
+        default: false
+        type: boolean
+
+jobs:
+  sync-subtrees:
+    if: startsWith(github.repository, 'usgs-coupled-subtrees/')
+    runs-on: ubuntu-latest
+    env:
+      CI_SERVER_HOST: github.com
+      GROUP: usgs-coupled
+      GH_TOKEN: ${{ secrets.WORKFLOW_PAT }}
+    steps:
+      - name: Run sync-subtrees-action
+        uses: usgs-coupled-subtrees/sync-subtrees-action@main
+        with:
+          dryRun: ${{ inputs.dryRun }}
+          testMerge: ${{ inputs.testMerge }}
+          repository_name: ${{ github.event.repository.name }}
+          default_branch: ${{ github.event.repository.default_branch }}
+          run_number: ${{ github.run_number }}
+          ssh_private_key: ${{ secrets.SSH_PRIVATE_KEY }}
diff --git a/phreeqcpp/.github/subtrees.json b/phreeqcpp/.github/subtrees.json
new file mode 100644
index 00000000..ff31b0dd
--- /dev/null
+++ b/phreeqcpp/.github/subtrees.json
@@ -0,0 +1,7 @@
+[
+  {
+    "prefix": "common",
+    "url": "git@${CI_SERVER_HOST}:${GROUP}-subtrees/phreeqc3-src-common.git",
+    "repo": "usgs-coupled-subtrees/phreeqc3-src-common"
+  }
+]
\ No newline at end of file
diff --git a/phreeqcpp/.github/superprojects.json b/phreeqcpp/.github/superprojects.json
new file mode 100644
index 00000000..97e0591c
--- /dev/null
+++ b/phreeqcpp/.github/superprojects.json
@@ -0,0 +1,8 @@
+{
+  "usgs-coupled-subtrees/phreeqc3-src": {
+    "superprojects": [
+      "usgs-coupled-subtrees/iphreeqc-src",
+      "usgs-coupled-subtrees/phreeqc3"
+    ]
+  }
+}
diff --git a/phreeqcpp/.github/workflows/lint-subtrees.yml b/phreeqcpp/.github/workflows/lint-subtrees.yml
new file mode 100644
index 00000000..7af56b67
--- /dev/null
+++ b/phreeqcpp/.github/workflows/lint-subtrees.yml
@@ -0,0 +1,22 @@
+# This workflow lints the subtrees.json file to ensure it is valid and up-to-date.
+# It is triggered on pull requests that modify the subtrees.json file or can be run manually
+# via the GitHub Actions UI.
+name: Lint subtrees.json
+
+on:
+  pull_request:
+    paths:
+      - '.github/subtrees.json'
+  workflow_call:
+  workflow_dispatch:
+
+jobs:
+  lint-subtrees:
+    runs-on: ubuntu-latest
+    env:
+      CI_SERVER_HOST: github.com
+      GROUP: usgs-coupled
+    steps:
+      - uses: usgs-coupled-subtrees/sync-subtrees-action/lint-subtrees/@main
+        with:
+          ssh-private-key: ${{ secrets.SSH_PRIVATE_KEY }}
diff --git a/phreeqcpp/.github/workflows/subtree.yml b/phreeqcpp/.github/workflows/subtree.yml
new file mode 100644
index 00000000..b4527205
--- /dev/null
+++ b/phreeqcpp/.github/workflows/subtree.yml
@@ -0,0 +1,37 @@
+name: Sync Subtrees
+
+on:
+  push:
+    branches:
+      - master
+  workflow_dispatch:
+    inputs:
+      dryRun:
+        description: 'If true, don’t push any changes (for testing only).'
+        required: true
+        default: false
+        type: boolean
+      testMerge:
+        description: 'Run in test mode, pushing to a test branch.'
+        required: true
+        default: false
+        type: boolean
+
+jobs:
+  sync-subtrees:
+    if: startsWith(github.repository, 'usgs-coupled-subtrees/')
+    runs-on: ubuntu-latest
+    env:
+      CI_SERVER_HOST: github.com
+      GROUP: usgs-coupled
+      GH_TOKEN: ${{ secrets.WORKFLOW_PAT }}
+    steps:
+      - name: Run sync-subtrees-action
+        uses: usgs-coupled-subtrees/sync-subtrees-action@main
+        with:
+          dryRun: ${{ inputs.dryRun }}
+          testMerge: ${{ inputs.testMerge }}
+          repository_name: ${{ github.event.repository.name }}
+          default_branch: ${{ github.event.repository.default_branch }}
+          run_number: ${{ github.run_number }}
+          ssh_private_key: ${{ secrets.SSH_PRIVATE_KEY }}
diff --git a/phreeqcpp/common/.github/superprojects.json b/phreeqcpp/common/.github/superprojects.json
new file mode 100644
index 00000000..89a9ab74
--- /dev/null
+++ b/phreeqcpp/common/.github/superprojects.json
@@ -0,0 +1,7 @@
+{
+  "usgs-coupled-subtrees/phreeqc3-src-common": {
+    "superprojects": [
+      "usgs-coupled-subtrees/phreeqc3-src"
+    ]
+  }
+}
diff --git a/phreeqcpp/common/.github/workflows/lint-superprojects.yml b/phreeqcpp/common/.github/workflows/lint-superprojects.yml
new file mode 100644
index 00000000..b46ff4bc
--- /dev/null
+++ b/phreeqcpp/common/.github/workflows/lint-superprojects.yml
@@ -0,0 +1,16 @@
+name: Lint superprojects.json
+
+on:
+  pull_request:
+    paths:
+      - '.github/superprojects.json'
+  workflow_call:
+  workflow_dispatch:
+
+jobs:
+  lint-superprojects:
+    runs-on: ubuntu-latest
+    steps:
+      - uses: usgs-coupled-subtrees/sync-subtrees-action/lint-superprojects/@main
+        with:
+          ssh-private-key: ${{ secrets.SSH_PRIVATE_KEY }}
diff --git a/phreeqcpp/common/.github/workflows/subtree.yml b/phreeqcpp/common/.github/workflows/subtree.yml
new file mode 100644
index 00000000..b4527205
--- /dev/null
+++ b/phreeqcpp/common/.github/workflows/subtree.yml
@@ -0,0 +1,37 @@
+name: Sync Subtrees
+
+on:
+  push:
+    branches:
+      - master
+  workflow_dispatch:
+    inputs:
+      dryRun:
+        description: 'If true, don’t push any changes (for testing only).'
+        required: true
+        default: false
+        type: boolean
+      testMerge:
+        description: 'Run in test mode, pushing to a test branch.'
+        required: true
+        default: false
+        type: boolean
+
+jobs:
+  sync-subtrees:
+    if: startsWith(github.repository, 'usgs-coupled-subtrees/')
+    runs-on: ubuntu-latest
+    env:
+      CI_SERVER_HOST: github.com
+      GROUP: usgs-coupled
+      GH_TOKEN: ${{ secrets.WORKFLOW_PAT }}
+    steps:
+      - name: Run sync-subtrees-action
+        uses: usgs-coupled-subtrees/sync-subtrees-action@main
+        with:
+          dryRun: ${{ inputs.dryRun }}
+          testMerge: ${{ inputs.testMerge }}
+          repository_name: ${{ github.event.repository.name }}
+          default_branch: ${{ github.event.repository.default_branch }}
+          run_number: ${{ github.run_number }}
+          ssh_private_key: ${{ secrets.SSH_PRIVATE_KEY }}

From 12119014f706723cce192eee04b88f39c96686e7 Mon Sep 17 00:00:00 2001
From: "github-actions[bot]"
 <41898282+github-actions[bot]@users.noreply.github.com>
Date: Wed, 6 Aug 2025 22:48:14 +0000
Subject: [PATCH 365/384] Squashed 'examples/c/' changes from
 1680e5b7..371cbbd8

371cbbd8 Add workflows and configuration for syncing and linting subtrees

git-subtree-dir: examples/c
git-subtree-split: 371cbbd81ba4173cbe3c13d267fda1573be27425
---
 .github/subtrees.json                    |  1 +
 .github/superprojects.json               |  9 ++++++
 .github/workflows/lint-subtrees.yml      | 19 ++++++++++++
 .github/workflows/lint-superprojects.yml | 16 ++++++++++
 .github/workflows/subtree.yml            | 37 ++++++++++++++++++++++++
 5 files changed, 82 insertions(+)
 create mode 100644 .github/subtrees.json
 create mode 100644 .github/superprojects.json
 create mode 100644 .github/workflows/lint-subtrees.yml
 create mode 100644 .github/workflows/lint-superprojects.yml
 create mode 100644 .github/workflows/subtree.yml

diff --git a/.github/subtrees.json b/.github/subtrees.json
new file mode 100644
index 00000000..fe51488c
--- /dev/null
+++ b/.github/subtrees.json
@@ -0,0 +1 @@
+[]
diff --git a/.github/superprojects.json b/.github/superprojects.json
new file mode 100644
index 00000000..c04bbc0d
--- /dev/null
+++ b/.github/superprojects.json
@@ -0,0 +1,9 @@
+{
+  "usgs-coupled-subtrees/phreeqc-commanuscript-cgfinal-examples-c": {
+    "superprojects": [
+      "usgs-coupled-subtrees/iphreeqc",
+      "usgs-coupled-subtrees/iphreeqccom",
+      "usgs-coupled-subtrees/phreeqc"
+    ]
+  }
+}
diff --git a/.github/workflows/lint-subtrees.yml b/.github/workflows/lint-subtrees.yml
new file mode 100644
index 00000000..71d8e58f
--- /dev/null
+++ b/.github/workflows/lint-subtrees.yml
@@ -0,0 +1,19 @@
+name: Lint subtrees.json
+
+on:
+  pull_request:
+    paths:
+      - '.github/subtrees.json'
+  workflow_call:
+  workflow_dispatch:
+
+jobs:
+  lint-subtrees:
+    runs-on: ubuntu-latest
+    env:
+      CI_SERVER_HOST: github.com
+      GROUP: usgs-coupled
+    steps:
+      - uses: usgs-coupled-subtrees/sync-subtrees-action/lint-subtrees/@main
+        with:
+          ssh-private-key: ${{ secrets.SSH_PRIVATE_KEY }}
diff --git a/.github/workflows/lint-superprojects.yml b/.github/workflows/lint-superprojects.yml
new file mode 100644
index 00000000..b46ff4bc
--- /dev/null
+++ b/.github/workflows/lint-superprojects.yml
@@ -0,0 +1,16 @@
+name: Lint superprojects.json
+
+on:
+  pull_request:
+    paths:
+      - '.github/superprojects.json'
+  workflow_call:
+  workflow_dispatch:
+
+jobs:
+  lint-superprojects:
+    runs-on: ubuntu-latest
+    steps:
+      - uses: usgs-coupled-subtrees/sync-subtrees-action/lint-superprojects/@main
+        with:
+          ssh-private-key: ${{ secrets.SSH_PRIVATE_KEY }}
diff --git a/.github/workflows/subtree.yml b/.github/workflows/subtree.yml
new file mode 100644
index 00000000..b4527205
--- /dev/null
+++ b/.github/workflows/subtree.yml
@@ -0,0 +1,37 @@
+name: Sync Subtrees
+
+on:
+  push:
+    branches:
+      - master
+  workflow_dispatch:
+    inputs:
+      dryRun:
+        description: 'If true, don’t push any changes (for testing only).'
+        required: true
+        default: false
+        type: boolean
+      testMerge:
+        description: 'Run in test mode, pushing to a test branch.'
+        required: true
+        default: false
+        type: boolean
+
+jobs:
+  sync-subtrees:
+    if: startsWith(github.repository, 'usgs-coupled-subtrees/')
+    runs-on: ubuntu-latest
+    env:
+      CI_SERVER_HOST: github.com
+      GROUP: usgs-coupled
+      GH_TOKEN: ${{ secrets.WORKFLOW_PAT }}
+    steps:
+      - name: Run sync-subtrees-action
+        uses: usgs-coupled-subtrees/sync-subtrees-action@main
+        with:
+          dryRun: ${{ inputs.dryRun }}
+          testMerge: ${{ inputs.testMerge }}
+          repository_name: ${{ github.event.repository.name }}
+          default_branch: ${{ github.event.repository.default_branch }}
+          run_number: ${{ github.run_number }}
+          ssh_private_key: ${{ secrets.SSH_PRIVATE_KEY }}

From dc7a88c8c0b3206fe183e81736b77cbcfa7c8ec4 Mon Sep 17 00:00:00 2001
From: "github-actions[bot]"
 <41898282+github-actions[bot]@users.noreply.github.com>
Date: Wed, 6 Aug 2025 22:48:15 +0000
Subject: [PATCH 366/384] Squashed 'examples/com/' changes from
 a0ea2708..98de25e0

98de25e0 Add workflows and configuration for syncing and linting subtrees

git-subtree-dir: examples/com
git-subtree-split: 98de25e096d6eb025f06a702576a562317aa6a6d
---
 .github/subtrees.json                    |  1 +
 .github/superprojects.json               |  9 ++++++
 .github/workflows/lint-subtrees.yml      | 19 ++++++++++++
 .github/workflows/lint-superprojects.yml | 16 ++++++++++
 .github/workflows/subtree.yml            | 37 ++++++++++++++++++++++++
 5 files changed, 82 insertions(+)
 create mode 100644 .github/subtrees.json
 create mode 100644 .github/superprojects.json
 create mode 100644 .github/workflows/lint-subtrees.yml
 create mode 100644 .github/workflows/lint-superprojects.yml
 create mode 100644 .github/workflows/subtree.yml

diff --git a/.github/subtrees.json b/.github/subtrees.json
new file mode 100644
index 00000000..fe51488c
--- /dev/null
+++ b/.github/subtrees.json
@@ -0,0 +1 @@
+[]
diff --git a/.github/superprojects.json b/.github/superprojects.json
new file mode 100644
index 00000000..b865fe72
--- /dev/null
+++ b/.github/superprojects.json
@@ -0,0 +1,9 @@
+{
+  "usgs-coupled-subtrees/phreeqc-commanuscript-cgfinal-examples-com": {
+    "superprojects": [
+      "usgs-coupled-subtrees/iphreeqc",
+      "usgs-coupled-subtrees/iphreeqccom",
+      "usgs-coupled-subtrees/phreeqc"
+    ]
+  }
+}
diff --git a/.github/workflows/lint-subtrees.yml b/.github/workflows/lint-subtrees.yml
new file mode 100644
index 00000000..71d8e58f
--- /dev/null
+++ b/.github/workflows/lint-subtrees.yml
@@ -0,0 +1,19 @@
+name: Lint subtrees.json
+
+on:
+  pull_request:
+    paths:
+      - '.github/subtrees.json'
+  workflow_call:
+  workflow_dispatch:
+
+jobs:
+  lint-subtrees:
+    runs-on: ubuntu-latest
+    env:
+      CI_SERVER_HOST: github.com
+      GROUP: usgs-coupled
+    steps:
+      - uses: usgs-coupled-subtrees/sync-subtrees-action/lint-subtrees/@main
+        with:
+          ssh-private-key: ${{ secrets.SSH_PRIVATE_KEY }}
diff --git a/.github/workflows/lint-superprojects.yml b/.github/workflows/lint-superprojects.yml
new file mode 100644
index 00000000..b46ff4bc
--- /dev/null
+++ b/.github/workflows/lint-superprojects.yml
@@ -0,0 +1,16 @@
+name: Lint superprojects.json
+
+on:
+  pull_request:
+    paths:
+      - '.github/superprojects.json'
+  workflow_call:
+  workflow_dispatch:
+
+jobs:
+  lint-superprojects:
+    runs-on: ubuntu-latest
+    steps:
+      - uses: usgs-coupled-subtrees/sync-subtrees-action/lint-superprojects/@main
+        with:
+          ssh-private-key: ${{ secrets.SSH_PRIVATE_KEY }}
diff --git a/.github/workflows/subtree.yml b/.github/workflows/subtree.yml
new file mode 100644
index 00000000..b4527205
--- /dev/null
+++ b/.github/workflows/subtree.yml
@@ -0,0 +1,37 @@
+name: Sync Subtrees
+
+on:
+  push:
+    branches:
+      - master
+  workflow_dispatch:
+    inputs:
+      dryRun:
+        description: 'If true, don’t push any changes (for testing only).'
+        required: true
+        default: false
+        type: boolean
+      testMerge:
+        description: 'Run in test mode, pushing to a test branch.'
+        required: true
+        default: false
+        type: boolean
+
+jobs:
+  sync-subtrees:
+    if: startsWith(github.repository, 'usgs-coupled-subtrees/')
+    runs-on: ubuntu-latest
+    env:
+      CI_SERVER_HOST: github.com
+      GROUP: usgs-coupled
+      GH_TOKEN: ${{ secrets.WORKFLOW_PAT }}
+    steps:
+      - name: Run sync-subtrees-action
+        uses: usgs-coupled-subtrees/sync-subtrees-action@main
+        with:
+          dryRun: ${{ inputs.dryRun }}
+          testMerge: ${{ inputs.testMerge }}
+          repository_name: ${{ github.event.repository.name }}
+          default_branch: ${{ github.event.repository.default_branch }}
+          run_number: ${{ github.run_number }}
+          ssh_private_key: ${{ secrets.SSH_PRIVATE_KEY }}

From eead2b365915e5b65f4840e5f3fac5a0c4de749b Mon Sep 17 00:00:00 2001
From: "github-actions[bot]"
 <41898282+github-actions[bot]@users.noreply.github.com>
Date: Wed, 6 Aug 2025 22:48:16 +0000
Subject: [PATCH 367/384] Squashed 'examples/fortran/' changes from
 209412f4..5b829f90

5b829f90 Add workflows and configuration for syncing and linting subtrees

git-subtree-dir: examples/fortran
git-subtree-split: 5b829f90667aefbe9eaaf9b1c97d7be7ddb87fa6
---
 .github/subtrees.json                    |  1 +
 .github/superprojects.json               |  9 ++++++
 .github/workflows/lint-subtrees.yml      | 19 ++++++++++++
 .github/workflows/lint-superprojects.yml | 16 ++++++++++
 .github/workflows/subtree.yml            | 37 ++++++++++++++++++++++++
 5 files changed, 82 insertions(+)
 create mode 100644 .github/subtrees.json
 create mode 100644 .github/superprojects.json
 create mode 100644 .github/workflows/lint-subtrees.yml
 create mode 100644 .github/workflows/lint-superprojects.yml
 create mode 100644 .github/workflows/subtree.yml

diff --git a/.github/subtrees.json b/.github/subtrees.json
new file mode 100644
index 00000000..fe51488c
--- /dev/null
+++ b/.github/subtrees.json
@@ -0,0 +1 @@
+[]
diff --git a/.github/superprojects.json b/.github/superprojects.json
new file mode 100644
index 00000000..951d3f2d
--- /dev/null
+++ b/.github/superprojects.json
@@ -0,0 +1,9 @@
+{
+  "usgs-coupled-subtrees/phreeqc-COMManuscript-CGfinal-examples-fortran": {
+    "superprojects": [
+      "usgs-coupled-subtrees/iphreeqc",
+      "usgs-coupled-subtrees/iphreeqccom",
+      "usgs-coupled-subtrees/phreeqc"
+    ]
+  }
+}
diff --git a/.github/workflows/lint-subtrees.yml b/.github/workflows/lint-subtrees.yml
new file mode 100644
index 00000000..71d8e58f
--- /dev/null
+++ b/.github/workflows/lint-subtrees.yml
@@ -0,0 +1,19 @@
+name: Lint subtrees.json
+
+on:
+  pull_request:
+    paths:
+      - '.github/subtrees.json'
+  workflow_call:
+  workflow_dispatch:
+
+jobs:
+  lint-subtrees:
+    runs-on: ubuntu-latest
+    env:
+      CI_SERVER_HOST: github.com
+      GROUP: usgs-coupled
+    steps:
+      - uses: usgs-coupled-subtrees/sync-subtrees-action/lint-subtrees/@main
+        with:
+          ssh-private-key: ${{ secrets.SSH_PRIVATE_KEY }}
diff --git a/.github/workflows/lint-superprojects.yml b/.github/workflows/lint-superprojects.yml
new file mode 100644
index 00000000..b46ff4bc
--- /dev/null
+++ b/.github/workflows/lint-superprojects.yml
@@ -0,0 +1,16 @@
+name: Lint superprojects.json
+
+on:
+  pull_request:
+    paths:
+      - '.github/superprojects.json'
+  workflow_call:
+  workflow_dispatch:
+
+jobs:
+  lint-superprojects:
+    runs-on: ubuntu-latest
+    steps:
+      - uses: usgs-coupled-subtrees/sync-subtrees-action/lint-superprojects/@main
+        with:
+          ssh-private-key: ${{ secrets.SSH_PRIVATE_KEY }}
diff --git a/.github/workflows/subtree.yml b/.github/workflows/subtree.yml
new file mode 100644
index 00000000..b4527205
--- /dev/null
+++ b/.github/workflows/subtree.yml
@@ -0,0 +1,37 @@
+name: Sync Subtrees
+
+on:
+  push:
+    branches:
+      - master
+  workflow_dispatch:
+    inputs:
+      dryRun:
+        description: 'If true, don’t push any changes (for testing only).'
+        required: true
+        default: false
+        type: boolean
+      testMerge:
+        description: 'Run in test mode, pushing to a test branch.'
+        required: true
+        default: false
+        type: boolean
+
+jobs:
+  sync-subtrees:
+    if: startsWith(github.repository, 'usgs-coupled-subtrees/')
+    runs-on: ubuntu-latest
+    env:
+      CI_SERVER_HOST: github.com
+      GROUP: usgs-coupled
+      GH_TOKEN: ${{ secrets.WORKFLOW_PAT }}
+    steps:
+      - name: Run sync-subtrees-action
+        uses: usgs-coupled-subtrees/sync-subtrees-action@main
+        with:
+          dryRun: ${{ inputs.dryRun }}
+          testMerge: ${{ inputs.testMerge }}
+          repository_name: ${{ github.event.repository.name }}
+          default_branch: ${{ github.event.repository.default_branch }}
+          run_number: ${{ github.run_number }}
+          ssh_private_key: ${{ secrets.SSH_PRIVATE_KEY }}

From 7ad9ab5dc63ff6a4fa4400c19ac9ef8cdefed9c6 Mon Sep 17 00:00:00 2001
From: "github-actions[bot]"
 <41898282+github-actions[bot]@users.noreply.github.com>
Date: Wed, 6 Aug 2025 22:48:17 +0000
Subject: [PATCH 368/384] Squashed 'database/' changes from dd98e151..5df53219

5df53219 Add workflows and configuration for syncing and linting subtrees

git-subtree-dir: database
git-subtree-split: 5df53219e1f6143cee10c67da88317f0dcd00c2b
---
 .github/subtrees.json                    |  1 +
 .github/superprojects.json               | 11 +++++++
 .github/workflows/lint-subtrees.yml      | 19 ++++++++++++
 .github/workflows/lint-superprojects.yml | 20 +++++++++++++
 .github/workflows/subtree.yml            | 37 ++++++++++++++++++++++++
 5 files changed, 88 insertions(+)
 create mode 100644 .github/subtrees.json
 create mode 100644 .github/superprojects.json
 create mode 100644 .github/workflows/lint-subtrees.yml
 create mode 100644 .github/workflows/lint-superprojects.yml
 create mode 100644 .github/workflows/subtree.yml

diff --git a/.github/subtrees.json b/.github/subtrees.json
new file mode 100644
index 00000000..fe51488c
--- /dev/null
+++ b/.github/subtrees.json
@@ -0,0 +1 @@
+[]
diff --git a/.github/superprojects.json b/.github/superprojects.json
new file mode 100644
index 00000000..c1048e5a
--- /dev/null
+++ b/.github/superprojects.json
@@ -0,0 +1,11 @@
+{
+  "usgs-coupled-subtrees/phreeqc3-database": {
+    "superprojects": [
+      "usgs-coupled-subtrees/iphreeqc",
+      "usgs-coupled-subtrees/iphreeqccom",
+      "usgs-coupled-subtrees/phreeqcrm",
+      "usgs-coupled-subtrees/phreeqc3",
+      "usgs-coupled-subtrees/wphast"
+    ]
+  }
+}
diff --git a/.github/workflows/lint-subtrees.yml b/.github/workflows/lint-subtrees.yml
new file mode 100644
index 00000000..71d8e58f
--- /dev/null
+++ b/.github/workflows/lint-subtrees.yml
@@ -0,0 +1,19 @@
+name: Lint subtrees.json
+
+on:
+  pull_request:
+    paths:
+      - '.github/subtrees.json'
+  workflow_call:
+  workflow_dispatch:
+
+jobs:
+  lint-subtrees:
+    runs-on: ubuntu-latest
+    env:
+      CI_SERVER_HOST: github.com
+      GROUP: usgs-coupled
+    steps:
+      - uses: usgs-coupled-subtrees/sync-subtrees-action/lint-subtrees/@main
+        with:
+          ssh-private-key: ${{ secrets.SSH_PRIVATE_KEY }}
diff --git a/.github/workflows/lint-superprojects.yml b/.github/workflows/lint-superprojects.yml
new file mode 100644
index 00000000..c157704f
--- /dev/null
+++ b/.github/workflows/lint-superprojects.yml
@@ -0,0 +1,20 @@
+name: Lint superprojects.json
+
+on:
+  pull_request:
+    paths:
+      - '.github/superprojects.json'
+  workflow_call:
+  workflow_dispatch:
+
+jobs:
+  lint-superprojects:
+    runs-on: ubuntu-latest
+    steps:
+      - uses: usgs-coupled-subtrees/sync-subtrees-action/lint-superprojects/@main
+        with:
+          ssh-private-key: ${{ secrets.SSH_PRIVATE_KEY }}
+          # skip-repos: |
+          #   - usgs-coupled-subtrees/iphreeqccom
+          #   - usgs-coupled-subtrees/phreeqcrm-src
+
diff --git a/.github/workflows/subtree.yml b/.github/workflows/subtree.yml
new file mode 100644
index 00000000..b4527205
--- /dev/null
+++ b/.github/workflows/subtree.yml
@@ -0,0 +1,37 @@
+name: Sync Subtrees
+
+on:
+  push:
+    branches:
+      - master
+  workflow_dispatch:
+    inputs:
+      dryRun:
+        description: 'If true, don’t push any changes (for testing only).'
+        required: true
+        default: false
+        type: boolean
+      testMerge:
+        description: 'Run in test mode, pushing to a test branch.'
+        required: true
+        default: false
+        type: boolean
+
+jobs:
+  sync-subtrees:
+    if: startsWith(github.repository, 'usgs-coupled-subtrees/')
+    runs-on: ubuntu-latest
+    env:
+      CI_SERVER_HOST: github.com
+      GROUP: usgs-coupled
+      GH_TOKEN: ${{ secrets.WORKFLOW_PAT }}
+    steps:
+      - name: Run sync-subtrees-action
+        uses: usgs-coupled-subtrees/sync-subtrees-action@main
+        with:
+          dryRun: ${{ inputs.dryRun }}
+          testMerge: ${{ inputs.testMerge }}
+          repository_name: ${{ github.event.repository.name }}
+          default_branch: ${{ github.event.repository.default_branch }}
+          run_number: ${{ github.run_number }}
+          ssh_private_key: ${{ secrets.SSH_PRIVATE_KEY }}

From 0a5c6fc279b5f7ba17de9303bf5bbf21c7c56f79 Mon Sep 17 00:00:00 2001
From: "github-actions[bot]"
 <41898282+github-actions[bot]@users.noreply.github.com>
Date: Wed, 6 Aug 2025 22:48:18 +0000
Subject: [PATCH 369/384] Squashed 'phreeqc3-doc/' changes from
 394240f2..05a4c62f

05a4c62f Add workflows and configuration for syncing and linting subtrees

git-subtree-dir: phreeqc3-doc
git-subtree-split: 05a4c62f48558d3d9c4b3dccf6ea4f2bb1f3b8e2
---
 .github/subtrees.json                    |  1 +
 .github/superprojects.json               | 10 +++++++
 .github/workflows/lint-subtrees.yml      | 19 ++++++++++++
 .github/workflows/lint-superprojects.yml | 16 ++++++++++
 .github/workflows/subtree.yml            | 37 ++++++++++++++++++++++++
 5 files changed, 83 insertions(+)
 create mode 100644 .github/subtrees.json
 create mode 100644 .github/superprojects.json
 create mode 100644 .github/workflows/lint-subtrees.yml
 create mode 100644 .github/workflows/lint-superprojects.yml
 create mode 100644 .github/workflows/subtree.yml

diff --git a/.github/subtrees.json b/.github/subtrees.json
new file mode 100644
index 00000000..fe51488c
--- /dev/null
+++ b/.github/subtrees.json
@@ -0,0 +1 @@
+[]
diff --git a/.github/superprojects.json b/.github/superprojects.json
new file mode 100644
index 00000000..837f958a
--- /dev/null
+++ b/.github/superprojects.json
@@ -0,0 +1,10 @@
+{
+  "usgs-coupled-subtrees/phreeqc3-doc": {
+    "superprojects": [
+      "usgs-coupled-subtrees/iphreeqc",
+      "usgs-coupled-subtrees/iphreeqccom",
+      "usgs-coupled-subtrees/phast3-doc",
+      "usgs-coupled-subtrees/phreeqc3"
+    ]
+  }
+}
diff --git a/.github/workflows/lint-subtrees.yml b/.github/workflows/lint-subtrees.yml
new file mode 100644
index 00000000..71d8e58f
--- /dev/null
+++ b/.github/workflows/lint-subtrees.yml
@@ -0,0 +1,19 @@
+name: Lint subtrees.json
+
+on:
+  pull_request:
+    paths:
+      - '.github/subtrees.json'
+  workflow_call:
+  workflow_dispatch:
+
+jobs:
+  lint-subtrees:
+    runs-on: ubuntu-latest
+    env:
+      CI_SERVER_HOST: github.com
+      GROUP: usgs-coupled
+    steps:
+      - uses: usgs-coupled-subtrees/sync-subtrees-action/lint-subtrees/@main
+        with:
+          ssh-private-key: ${{ secrets.SSH_PRIVATE_KEY }}
diff --git a/.github/workflows/lint-superprojects.yml b/.github/workflows/lint-superprojects.yml
new file mode 100644
index 00000000..b46ff4bc
--- /dev/null
+++ b/.github/workflows/lint-superprojects.yml
@@ -0,0 +1,16 @@
+name: Lint superprojects.json
+
+on:
+  pull_request:
+    paths:
+      - '.github/superprojects.json'
+  workflow_call:
+  workflow_dispatch:
+
+jobs:
+  lint-superprojects:
+    runs-on: ubuntu-latest
+    steps:
+      - uses: usgs-coupled-subtrees/sync-subtrees-action/lint-superprojects/@main
+        with:
+          ssh-private-key: ${{ secrets.SSH_PRIVATE_KEY }}
diff --git a/.github/workflows/subtree.yml b/.github/workflows/subtree.yml
new file mode 100644
index 00000000..b4527205
--- /dev/null
+++ b/.github/workflows/subtree.yml
@@ -0,0 +1,37 @@
+name: Sync Subtrees
+
+on:
+  push:
+    branches:
+      - master
+  workflow_dispatch:
+    inputs:
+      dryRun:
+        description: 'If true, don’t push any changes (for testing only).'
+        required: true
+        default: false
+        type: boolean
+      testMerge:
+        description: 'Run in test mode, pushing to a test branch.'
+        required: true
+        default: false
+        type: boolean
+
+jobs:
+  sync-subtrees:
+    if: startsWith(github.repository, 'usgs-coupled-subtrees/')
+    runs-on: ubuntu-latest
+    env:
+      CI_SERVER_HOST: github.com
+      GROUP: usgs-coupled
+      GH_TOKEN: ${{ secrets.WORKFLOW_PAT }}
+    steps:
+      - name: Run sync-subtrees-action
+        uses: usgs-coupled-subtrees/sync-subtrees-action@main
+        with:
+          dryRun: ${{ inputs.dryRun }}
+          testMerge: ${{ inputs.testMerge }}
+          repository_name: ${{ github.event.repository.name }}
+          default_branch: ${{ github.event.repository.default_branch }}
+          run_number: ${{ github.run_number }}
+          ssh_private_key: ${{ secrets.SSH_PRIVATE_KEY }}

From 275553971d84e878866e8e326a6c3766a7e96aaa Mon Sep 17 00:00:00 2001
From: "github-actions[bot]"
 <41898282+github-actions[bot]@users.noreply.github.com>
Date: Wed, 6 Aug 2025 22:48:19 +0000
Subject: [PATCH 370/384] Squashed 'phreeqc3-examples/' changes from
 1dbd65fc..6baa6075

6baa6075 Add workflows and configuration for syncing and linting subtrees

git-subtree-dir: phreeqc3-examples
git-subtree-split: 6baa60752980bb9647c76f946256341b16fb9ca8
---
 .github/subtrees.json               |  1 +
 .github/workflows/lint-subtrees.yml | 19 +++++++++++++++
 .github/workflows/subtree.yml       | 37 +++++++++++++++++++++++++++++
 3 files changed, 57 insertions(+)
 create mode 100644 .github/subtrees.json
 create mode 100644 .github/workflows/lint-subtrees.yml
 create mode 100644 .github/workflows/subtree.yml

diff --git a/.github/subtrees.json b/.github/subtrees.json
new file mode 100644
index 00000000..fe51488c
--- /dev/null
+++ b/.github/subtrees.json
@@ -0,0 +1 @@
+[]
diff --git a/.github/workflows/lint-subtrees.yml b/.github/workflows/lint-subtrees.yml
new file mode 100644
index 00000000..71d8e58f
--- /dev/null
+++ b/.github/workflows/lint-subtrees.yml
@@ -0,0 +1,19 @@
+name: Lint subtrees.json
+
+on:
+  pull_request:
+    paths:
+      - '.github/subtrees.json'
+  workflow_call:
+  workflow_dispatch:
+
+jobs:
+  lint-subtrees:
+    runs-on: ubuntu-latest
+    env:
+      CI_SERVER_HOST: github.com
+      GROUP: usgs-coupled
+    steps:
+      - uses: usgs-coupled-subtrees/sync-subtrees-action/lint-subtrees/@main
+        with:
+          ssh-private-key: ${{ secrets.SSH_PRIVATE_KEY }}
diff --git a/.github/workflows/subtree.yml b/.github/workflows/subtree.yml
new file mode 100644
index 00000000..b4527205
--- /dev/null
+++ b/.github/workflows/subtree.yml
@@ -0,0 +1,37 @@
+name: Sync Subtrees
+
+on:
+  push:
+    branches:
+      - master
+  workflow_dispatch:
+    inputs:
+      dryRun:
+        description: 'If true, don’t push any changes (for testing only).'
+        required: true
+        default: false
+        type: boolean
+      testMerge:
+        description: 'Run in test mode, pushing to a test branch.'
+        required: true
+        default: false
+        type: boolean
+
+jobs:
+  sync-subtrees:
+    if: startsWith(github.repository, 'usgs-coupled-subtrees/')
+    runs-on: ubuntu-latest
+    env:
+      CI_SERVER_HOST: github.com
+      GROUP: usgs-coupled
+      GH_TOKEN: ${{ secrets.WORKFLOW_PAT }}
+    steps:
+      - name: Run sync-subtrees-action
+        uses: usgs-coupled-subtrees/sync-subtrees-action@main
+        with:
+          dryRun: ${{ inputs.dryRun }}
+          testMerge: ${{ inputs.testMerge }}
+          repository_name: ${{ github.event.repository.name }}
+          default_branch: ${{ github.event.repository.default_branch }}
+          run_number: ${{ github.run_number }}
+          ssh_private_key: ${{ secrets.SSH_PRIVATE_KEY }}

From 8f505c6f0035e9a9f2cbb5e575247a521025ab13 Mon Sep 17 00:00:00 2001
From: "github-actions[bot]"
 <41898282+github-actions[bot]@users.noreply.github.com>
Date: Wed, 6 Aug 2025 22:49:50 +0000
Subject: [PATCH 371/384] Squashed 'src/' changes from b33a48e2..fc5d3678

fc5d3678 Merge commit 'cf140ebf070063962cfffd64b0b9cdb36f70995f'
cf140ebf Squashed 'phreeqcpp/' changes from 6991516..b8182e5
d69db23e Merge commit 'dd44fc2b0f3a6e6820b5f703741faa0a25b89530'
dd44fc2b Squashed 'phreeqcpp/' changes from b24dedb..6991516

git-subtree-dir: src
git-subtree-split: fc5d3678d9a257fb50c31b9507414db048cd7559

From 846d30ae5211cbabde521d866a67454cd0fe48b0 Mon Sep 17 00:00:00 2001
From: "github-actions[bot]"
 <41898282+github-actions[bot]@users.noreply.github.com>
Date: Thu, 14 Aug 2025 00:09:12 +0000
Subject: [PATCH 372/384] Squashed 'src/' changes from fc5d3678..767640fe

767640fe Merge commit 'ee5a445a02e63b9973f1ebe9325556973033bb31'
ee5a445a Squashed 'phreeqcpp/' changes from b8182e5..0f2dfae

git-subtree-dir: src
git-subtree-split: 767640fe35eca288be7f6597e5e88cbbad9f600f
---
 phreeqcpp/common/.github/subtrees.json      | 1 +
 phreeqcpp/common/.github/superprojects.json | 3 ++-
 2 files changed, 3 insertions(+), 1 deletion(-)
 create mode 100644 phreeqcpp/common/.github/subtrees.json

diff --git a/phreeqcpp/common/.github/subtrees.json b/phreeqcpp/common/.github/subtrees.json
new file mode 100644
index 00000000..fe51488c
--- /dev/null
+++ b/phreeqcpp/common/.github/subtrees.json
@@ -0,0 +1 @@
+[]
diff --git a/phreeqcpp/common/.github/superprojects.json b/phreeqcpp/common/.github/superprojects.json
index 89a9ab74..0bf12112 100644
--- a/phreeqcpp/common/.github/superprojects.json
+++ b/phreeqcpp/common/.github/superprojects.json
@@ -1,7 +1,8 @@
 {
   "usgs-coupled-subtrees/phreeqc3-src-common": {
     "superprojects": [
-      "usgs-coupled-subtrees/phreeqc3-src"
+      "usgs-coupled-subtrees/phreeqc3-src",
+      "usgs-coupled-subtrees/wphast"
     ]
   }
 }

From 6a6e8c5d188c57e67354794cac6f8b9e4f7398f9 Mon Sep 17 00:00:00 2001
From: "Charlton, Scott R." <charlton.scott.dev@gmail.com>
Date: Thu, 14 Aug 2025 14:41:56 -0600
Subject: [PATCH 373/384] Remove unnecessary URL fields from subtrees.json
 files

---
 .github/subtrees.json               | 7 -------
 src/.github/subtrees.json           | 1 -
 src/phreeqcpp/.github/subtrees.json | 1 -
 3 files changed, 9 deletions(-)

diff --git a/.github/subtrees.json b/.github/subtrees.json
index 2e7193a9..fed22388 100644
--- a/.github/subtrees.json
+++ b/.github/subtrees.json
@@ -1,37 +1,30 @@
 [
   {
     "prefix": "src",
-    "url": "git@${CI_SERVER_HOST}:${GROUP}-subtrees/iphreeqc-src.git",
     "repo": "usgs-coupled-subtrees/iphreeqc-src"
   },
   {
     "prefix": "examples/c",
-    "url": "git@${CI_SERVER_HOST}:${GROUP}-subtrees/phreeqc-commanuscript-cgfinal-examples-c.git",
     "repo": "usgs-coupled-subtrees/phreeqc-commanuscript-cgfinal-examples-c"
   },
   {
     "prefix": "examples/com",
-    "url": "git@${CI_SERVER_HOST}:${GROUP}-subtrees/phreeqc-commanuscript-cgfinal-examples-com.git",
     "repo": "usgs-coupled-subtrees/phreeqc-commanuscript-cgfinal-examples-com"
   },
   {
     "prefix": "examples/fortran",
-    "url": "git@${CI_SERVER_HOST}:${GROUP}-subtrees/phreeqc-COMManuscript-CGfinal-examples-fortran.git",
     "repo": "usgs-coupled-subtrees/phreeqc-COMManuscript-CGfinal-examples-fortran"
   },
   {
     "prefix": "database",
-    "url": "git@${CI_SERVER_HOST}:${GROUP}-subtrees/phreeqc3-database.git",
     "repo": "usgs-coupled-subtrees/phreeqc3-database"
   },
   {
     "prefix": "phreeqc3-doc",
-    "url": "git@${CI_SERVER_HOST}:${GROUP}-subtrees/phreeqc3-doc.git",
     "repo": "usgs-coupled-subtrees/phreeqc3-doc"
   },
   {
     "prefix": "phreeqc3-examples",
-    "url": "git@${CI_SERVER_HOST}:${GROUP}-subtrees/phreeqc3-examples.git",
     "repo": "usgs-coupled-subtrees/phreeqc3-examples"
   }
 ]
\ No newline at end of file
diff --git a/src/.github/subtrees.json b/src/.github/subtrees.json
index 352be8c8..d7194d1c 100644
--- a/src/.github/subtrees.json
+++ b/src/.github/subtrees.json
@@ -1,7 +1,6 @@
 [
   {
     "prefix": "phreeqcpp",
-    "url": "git@${CI_SERVER_HOST}:${GROUP}-subtrees/phreeqc3-src.git",
     "repo": "usgs-coupled-subtrees/phreeqc3-src"
   }
 ]
\ No newline at end of file
diff --git a/src/phreeqcpp/.github/subtrees.json b/src/phreeqcpp/.github/subtrees.json
index ff31b0dd..311cec70 100644
--- a/src/phreeqcpp/.github/subtrees.json
+++ b/src/phreeqcpp/.github/subtrees.json
@@ -1,7 +1,6 @@
 [
   {
     "prefix": "common",
-    "url": "git@${CI_SERVER_HOST}:${GROUP}-subtrees/phreeqc3-src-common.git",
     "repo": "usgs-coupled-subtrees/phreeqc3-src-common"
   }
 ]
\ No newline at end of file

From 684223410a9be6ffdb3479c482e1d9a0f4a78823 Mon Sep 17 00:00:00 2001
From: "github-actions[bot]"
 <41898282+github-actions[bot]@users.noreply.github.com>
Date: Thu, 14 Aug 2025 20:43:45 +0000
Subject: [PATCH 374/384] Squashed 'src/' changes from 767640fe..cd19c4bb

cd19c4bb Remove unnecessary URL fields from subtrees.json files

git-subtree-dir: src
git-subtree-split: cd19c4bbf6788abf8a2a03edc5fad50a5c528d7f
---
 .github/subtrees.json           | 1 -
 phreeqcpp/.github/subtrees.json | 1 -
 2 files changed, 2 deletions(-)

diff --git a/.github/subtrees.json b/.github/subtrees.json
index 352be8c8..d7194d1c 100644
--- a/.github/subtrees.json
+++ b/.github/subtrees.json
@@ -1,7 +1,6 @@
 [
   {
     "prefix": "phreeqcpp",
-    "url": "git@${CI_SERVER_HOST}:${GROUP}-subtrees/phreeqc3-src.git",
     "repo": "usgs-coupled-subtrees/phreeqc3-src"
   }
 ]
\ No newline at end of file
diff --git a/phreeqcpp/.github/subtrees.json b/phreeqcpp/.github/subtrees.json
index ff31b0dd..311cec70 100644
--- a/phreeqcpp/.github/subtrees.json
+++ b/phreeqcpp/.github/subtrees.json
@@ -1,7 +1,6 @@
 [
   {
     "prefix": "common",
-    "url": "git@${CI_SERVER_HOST}:${GROUP}-subtrees/phreeqc3-src-common.git",
     "repo": "usgs-coupled-subtrees/phreeqc3-src-common"
   }
 ]
\ No newline at end of file

From 941a71640e5bb24981ff0ff225a542e46d7ebff5 Mon Sep 17 00:00:00 2001
From: "github-actions[bot]"
 <41898282+github-actions[bot]@users.noreply.github.com>
Date: Thu, 14 Aug 2025 20:45:19 +0000
Subject: [PATCH 375/384] Squashed 'src/' changes from cd19c4bb..01d16cb2

01d16cb2 Merge commit 'f1f5186496f31d9907867eb50303b3fad63b6c42'
f1f51864 Squashed 'phreeqcpp/' changes from 0f2dfae..fadc352

git-subtree-dir: src
git-subtree-split: 01d16cb2cda77bebca683191f2db2a6a2d681f24

From 4d67ec082e78dcdbc4e02ae69a44084fe84bd9f2 Mon Sep 17 00:00:00 2001
From: "github-actions[bot]"
 <41898282+github-actions[bot]@users.noreply.github.com>
Date: Fri, 15 Aug 2025 19:12:11 +0000
Subject: [PATCH 376/384] Squashed 'src/' changes from 01d16cb2..4457acc3

4457acc3 Refactor subtrees configuration by removing unnecessary URL fields and ensuring consistent formatting across all subtrees.json files.

git-subtree-dir: src
git-subtree-split: 4457acc3910528dd1e364c9a41f8e06cd1258c26
---
 .github/subtrees.json           | 2 +-
 phreeqcpp/.github/subtrees.json | 2 +-
 2 files changed, 2 insertions(+), 2 deletions(-)

diff --git a/.github/subtrees.json b/.github/subtrees.json
index d7194d1c..6d6f9b6e 100644
--- a/.github/subtrees.json
+++ b/.github/subtrees.json
@@ -3,4 +3,4 @@
     "prefix": "phreeqcpp",
     "repo": "usgs-coupled-subtrees/phreeqc3-src"
   }
-]
\ No newline at end of file
+]
diff --git a/phreeqcpp/.github/subtrees.json b/phreeqcpp/.github/subtrees.json
index 311cec70..0791105f 100644
--- a/phreeqcpp/.github/subtrees.json
+++ b/phreeqcpp/.github/subtrees.json
@@ -3,4 +3,4 @@
     "prefix": "common",
     "repo": "usgs-coupled-subtrees/phreeqc3-src-common"
   }
-]
\ No newline at end of file
+]

From a78f34dc797a2b6c997ce986eab419c1a119a98b Mon Sep 17 00:00:00 2001
From: "github-actions[bot]"
 <41898282+github-actions[bot]@users.noreply.github.com>
Date: Fri, 15 Aug 2025 19:13:41 +0000
Subject: [PATCH 377/384] Squashed 'src/' changes from 4457acc3..7835c6d5

7835c6d5 Merge commit '8b244cf5d3f70a555ab60f2b0f282afd02a12c40'
8b244cf5 Squashed 'phreeqcpp/' changes from fadc352..83843db

git-subtree-dir: src
git-subtree-split: 7835c6d5f7d22dfb7689d09fc444020a68b9d63e

From 8cb0264663591bca4b436f8313fd643a89d7386a Mon Sep 17 00:00:00 2001
From: "Charlton, Scott R." <charlton.scott.dev@gmail.com>
Date: Tue, 19 Aug 2025 12:18:26 -0600
Subject: [PATCH 378/384] Merged
 git@github.com:usgs-coupled-subtrees/iphreeqc.git master using   git merge
 --strategy-option=theirs --squash subtrees/master

---
 .github/subtrees.json                         |  7 ----
 .github/workflows/lint-subtrees.yml           |  2 +-
 .github/workflows/subtree.yml                 |  8 +++-
 database/.github/subtrees.json                |  1 +
 database/.github/superprojects.json           | 11 ++++++
 database/.github/workflows/lint-subtrees.yml  | 19 ++++++++++
 .../.github/workflows/lint-superprojects.yml  | 20 ++++++++++
 database/.github/workflows/subtree.yml        | 37 +++++++++++++++++++
 examples/c/.github/superprojects.json         |  9 +++++
 .../c/.github/workflows/lint-subtrees.yml     |  2 +-
 .../.github/workflows/lint-superprojects.yml  | 16 ++++++++
 examples/c/.github/workflows/subtree.yml      |  8 +++-
 examples/com/.github/subtrees.json            |  1 +
 examples/com/.github/superprojects.json       |  9 +++++
 .../com/.github/workflows/lint-subtrees.yml   | 19 ++++++++++
 .../.github/workflows/lint-superprojects.yml  | 16 ++++++++
 examples/com/.github/workflows/subtree.yml    | 37 +++++++++++++++++++
 examples/fortran/.github/subtrees.json        |  1 +
 examples/fortran/.github/superprojects.json   |  9 +++++
 .../.github/workflows/lint-subtrees.yml       | 19 ++++++++++
 .../.github/workflows/lint-superprojects.yml  | 16 ++++++++
 .../fortran/.github/workflows/subtree.yml     | 37 +++++++++++++++++++
 phreeqc3-doc/.github/subtrees.json            |  1 +
 phreeqc3-doc/.github/superprojects.json       | 10 +++++
 .../.github/workflows/lint-subtrees.yml       | 19 ++++++++++
 .../.github/workflows/lint-superprojects.yml  | 16 ++++++++
 phreeqc3-doc/.github/workflows/subtree.yml    | 37 +++++++++++++++++++
 phreeqc3-examples/.github/subtrees.json       |  1 +
 .../.github/workflows/lint-subtrees.yml       | 19 ++++++++++
 .../.github/workflows/subtree.yml             | 37 +++++++++++++++++++
 src/.github/subtrees.json                     |  3 +-
 src/.github/superprojects.json                |  6 +--
 src/.github/workflows/lint-subtrees.yml       |  2 +-
 src/.github/workflows/lint-superprojects.yml  |  2 +-
 src/.github/workflows/subtree.yml             | 11 ++++--
 src/phreeqcpp/.github/subtrees.json           |  3 +-
 src/phreeqcpp/.github/superprojects.json      |  8 ++++
 .../.github/workflows/lint-subtrees.yml       |  2 +-
 src/phreeqcpp/.github/workflows/subtree.yml   | 11 ++++--
 src/phreeqcpp/common/.github/subtrees.json    |  1 +
 .../common/.github/superprojects.json         |  8 ++++
 .../.github/workflows/lint-superprojects.yml  | 16 ++++++++
 .../common/.github/workflows/subtree.yml      | 37 +++++++++++++++++++
 43 files changed, 525 insertions(+), 29 deletions(-)
 create mode 100644 database/.github/subtrees.json
 create mode 100644 database/.github/superprojects.json
 create mode 100644 database/.github/workflows/lint-subtrees.yml
 create mode 100644 database/.github/workflows/lint-superprojects.yml
 create mode 100644 database/.github/workflows/subtree.yml
 create mode 100644 examples/c/.github/superprojects.json
 create mode 100644 examples/c/.github/workflows/lint-superprojects.yml
 create mode 100644 examples/com/.github/subtrees.json
 create mode 100644 examples/com/.github/superprojects.json
 create mode 100644 examples/com/.github/workflows/lint-subtrees.yml
 create mode 100644 examples/com/.github/workflows/lint-superprojects.yml
 create mode 100644 examples/com/.github/workflows/subtree.yml
 create mode 100644 examples/fortran/.github/subtrees.json
 create mode 100644 examples/fortran/.github/superprojects.json
 create mode 100644 examples/fortran/.github/workflows/lint-subtrees.yml
 create mode 100644 examples/fortran/.github/workflows/lint-superprojects.yml
 create mode 100644 examples/fortran/.github/workflows/subtree.yml
 create mode 100644 phreeqc3-doc/.github/subtrees.json
 create mode 100644 phreeqc3-doc/.github/superprojects.json
 create mode 100644 phreeqc3-doc/.github/workflows/lint-subtrees.yml
 create mode 100644 phreeqc3-doc/.github/workflows/lint-superprojects.yml
 create mode 100644 phreeqc3-doc/.github/workflows/subtree.yml
 create mode 100644 phreeqc3-examples/.github/subtrees.json
 create mode 100644 phreeqc3-examples/.github/workflows/lint-subtrees.yml
 create mode 100644 phreeqc3-examples/.github/workflows/subtree.yml
 create mode 100644 src/phreeqcpp/.github/superprojects.json
 create mode 100644 src/phreeqcpp/common/.github/subtrees.json
 create mode 100644 src/phreeqcpp/common/.github/superprojects.json
 create mode 100644 src/phreeqcpp/common/.github/workflows/lint-superprojects.yml
 create mode 100644 src/phreeqcpp/common/.github/workflows/subtree.yml

diff --git a/.github/subtrees.json b/.github/subtrees.json
index 2e7193a9..fed22388 100644
--- a/.github/subtrees.json
+++ b/.github/subtrees.json
@@ -1,37 +1,30 @@
 [
   {
     "prefix": "src",
-    "url": "git@${CI_SERVER_HOST}:${GROUP}-subtrees/iphreeqc-src.git",
     "repo": "usgs-coupled-subtrees/iphreeqc-src"
   },
   {
     "prefix": "examples/c",
-    "url": "git@${CI_SERVER_HOST}:${GROUP}-subtrees/phreeqc-commanuscript-cgfinal-examples-c.git",
     "repo": "usgs-coupled-subtrees/phreeqc-commanuscript-cgfinal-examples-c"
   },
   {
     "prefix": "examples/com",
-    "url": "git@${CI_SERVER_HOST}:${GROUP}-subtrees/phreeqc-commanuscript-cgfinal-examples-com.git",
     "repo": "usgs-coupled-subtrees/phreeqc-commanuscript-cgfinal-examples-com"
   },
   {
     "prefix": "examples/fortran",
-    "url": "git@${CI_SERVER_HOST}:${GROUP}-subtrees/phreeqc-COMManuscript-CGfinal-examples-fortran.git",
     "repo": "usgs-coupled-subtrees/phreeqc-COMManuscript-CGfinal-examples-fortran"
   },
   {
     "prefix": "database",
-    "url": "git@${CI_SERVER_HOST}:${GROUP}-subtrees/phreeqc3-database.git",
     "repo": "usgs-coupled-subtrees/phreeqc3-database"
   },
   {
     "prefix": "phreeqc3-doc",
-    "url": "git@${CI_SERVER_HOST}:${GROUP}-subtrees/phreeqc3-doc.git",
     "repo": "usgs-coupled-subtrees/phreeqc3-doc"
   },
   {
     "prefix": "phreeqc3-examples",
-    "url": "git@${CI_SERVER_HOST}:${GROUP}-subtrees/phreeqc3-examples.git",
     "repo": "usgs-coupled-subtrees/phreeqc3-examples"
   }
 ]
\ No newline at end of file
diff --git a/.github/workflows/lint-subtrees.yml b/.github/workflows/lint-subtrees.yml
index 60661485..71d8e58f 100644
--- a/.github/workflows/lint-subtrees.yml
+++ b/.github/workflows/lint-subtrees.yml
@@ -14,6 +14,6 @@ jobs:
       CI_SERVER_HOST: github.com
       GROUP: usgs-coupled
     steps:
-      - uses: usgs-coupled/sync-subtrees-action/lint-subtrees/@main
+      - uses: usgs-coupled-subtrees/sync-subtrees-action/lint-subtrees/@main
         with:
           ssh-private-key: ${{ secrets.SSH_PRIVATE_KEY }}
diff --git a/.github/workflows/subtree.yml b/.github/workflows/subtree.yml
index 6dda6cf6..b4527205 100644
--- a/.github/workflows/subtree.yml
+++ b/.github/workflows/subtree.yml
@@ -1,12 +1,15 @@
 name: Sync Subtrees
 
 on:
+  push:
+    branches:
+      - master
   workflow_dispatch:
     inputs:
       dryRun:
         description: 'If true, don’t push any changes (for testing only).'
         required: true
-        default: true
+        default: false
         type: boolean
       testMerge:
         description: 'Run in test mode, pushing to a test branch.'
@@ -16,6 +19,7 @@ on:
 
 jobs:
   sync-subtrees:
+    if: startsWith(github.repository, 'usgs-coupled-subtrees/')
     runs-on: ubuntu-latest
     env:
       CI_SERVER_HOST: github.com
@@ -23,7 +27,7 @@ jobs:
       GH_TOKEN: ${{ secrets.WORKFLOW_PAT }}
     steps:
       - name: Run sync-subtrees-action
-        uses: usgs-coupled/sync-subtrees-action@main
+        uses: usgs-coupled-subtrees/sync-subtrees-action@main
         with:
           dryRun: ${{ inputs.dryRun }}
           testMerge: ${{ inputs.testMerge }}
diff --git a/database/.github/subtrees.json b/database/.github/subtrees.json
new file mode 100644
index 00000000..fe51488c
--- /dev/null
+++ b/database/.github/subtrees.json
@@ -0,0 +1 @@
+[]
diff --git a/database/.github/superprojects.json b/database/.github/superprojects.json
new file mode 100644
index 00000000..c1048e5a
--- /dev/null
+++ b/database/.github/superprojects.json
@@ -0,0 +1,11 @@
+{
+  "usgs-coupled-subtrees/phreeqc3-database": {
+    "superprojects": [
+      "usgs-coupled-subtrees/iphreeqc",
+      "usgs-coupled-subtrees/iphreeqccom",
+      "usgs-coupled-subtrees/phreeqcrm",
+      "usgs-coupled-subtrees/phreeqc3",
+      "usgs-coupled-subtrees/wphast"
+    ]
+  }
+}
diff --git a/database/.github/workflows/lint-subtrees.yml b/database/.github/workflows/lint-subtrees.yml
new file mode 100644
index 00000000..71d8e58f
--- /dev/null
+++ b/database/.github/workflows/lint-subtrees.yml
@@ -0,0 +1,19 @@
+name: Lint subtrees.json
+
+on:
+  pull_request:
+    paths:
+      - '.github/subtrees.json'
+  workflow_call:
+  workflow_dispatch:
+
+jobs:
+  lint-subtrees:
+    runs-on: ubuntu-latest
+    env:
+      CI_SERVER_HOST: github.com
+      GROUP: usgs-coupled
+    steps:
+      - uses: usgs-coupled-subtrees/sync-subtrees-action/lint-subtrees/@main
+        with:
+          ssh-private-key: ${{ secrets.SSH_PRIVATE_KEY }}
diff --git a/database/.github/workflows/lint-superprojects.yml b/database/.github/workflows/lint-superprojects.yml
new file mode 100644
index 00000000..c157704f
--- /dev/null
+++ b/database/.github/workflows/lint-superprojects.yml
@@ -0,0 +1,20 @@
+name: Lint superprojects.json
+
+on:
+  pull_request:
+    paths:
+      - '.github/superprojects.json'
+  workflow_call:
+  workflow_dispatch:
+
+jobs:
+  lint-superprojects:
+    runs-on: ubuntu-latest
+    steps:
+      - uses: usgs-coupled-subtrees/sync-subtrees-action/lint-superprojects/@main
+        with:
+          ssh-private-key: ${{ secrets.SSH_PRIVATE_KEY }}
+          # skip-repos: |
+          #   - usgs-coupled-subtrees/iphreeqccom
+          #   - usgs-coupled-subtrees/phreeqcrm-src
+
diff --git a/database/.github/workflows/subtree.yml b/database/.github/workflows/subtree.yml
new file mode 100644
index 00000000..b4527205
--- /dev/null
+++ b/database/.github/workflows/subtree.yml
@@ -0,0 +1,37 @@
+name: Sync Subtrees
+
+on:
+  push:
+    branches:
+      - master
+  workflow_dispatch:
+    inputs:
+      dryRun:
+        description: 'If true, don’t push any changes (for testing only).'
+        required: true
+        default: false
+        type: boolean
+      testMerge:
+        description: 'Run in test mode, pushing to a test branch.'
+        required: true
+        default: false
+        type: boolean
+
+jobs:
+  sync-subtrees:
+    if: startsWith(github.repository, 'usgs-coupled-subtrees/')
+    runs-on: ubuntu-latest
+    env:
+      CI_SERVER_HOST: github.com
+      GROUP: usgs-coupled
+      GH_TOKEN: ${{ secrets.WORKFLOW_PAT }}
+    steps:
+      - name: Run sync-subtrees-action
+        uses: usgs-coupled-subtrees/sync-subtrees-action@main
+        with:
+          dryRun: ${{ inputs.dryRun }}
+          testMerge: ${{ inputs.testMerge }}
+          repository_name: ${{ github.event.repository.name }}
+          default_branch: ${{ github.event.repository.default_branch }}
+          run_number: ${{ github.run_number }}
+          ssh_private_key: ${{ secrets.SSH_PRIVATE_KEY }}
diff --git a/examples/c/.github/superprojects.json b/examples/c/.github/superprojects.json
new file mode 100644
index 00000000..c04bbc0d
--- /dev/null
+++ b/examples/c/.github/superprojects.json
@@ -0,0 +1,9 @@
+{
+  "usgs-coupled-subtrees/phreeqc-commanuscript-cgfinal-examples-c": {
+    "superprojects": [
+      "usgs-coupled-subtrees/iphreeqc",
+      "usgs-coupled-subtrees/iphreeqccom",
+      "usgs-coupled-subtrees/phreeqc"
+    ]
+  }
+}
diff --git a/examples/c/.github/workflows/lint-subtrees.yml b/examples/c/.github/workflows/lint-subtrees.yml
index 60661485..71d8e58f 100644
--- a/examples/c/.github/workflows/lint-subtrees.yml
+++ b/examples/c/.github/workflows/lint-subtrees.yml
@@ -14,6 +14,6 @@ jobs:
       CI_SERVER_HOST: github.com
       GROUP: usgs-coupled
     steps:
-      - uses: usgs-coupled/sync-subtrees-action/lint-subtrees/@main
+      - uses: usgs-coupled-subtrees/sync-subtrees-action/lint-subtrees/@main
         with:
           ssh-private-key: ${{ secrets.SSH_PRIVATE_KEY }}
diff --git a/examples/c/.github/workflows/lint-superprojects.yml b/examples/c/.github/workflows/lint-superprojects.yml
new file mode 100644
index 00000000..b46ff4bc
--- /dev/null
+++ b/examples/c/.github/workflows/lint-superprojects.yml
@@ -0,0 +1,16 @@
+name: Lint superprojects.json
+
+on:
+  pull_request:
+    paths:
+      - '.github/superprojects.json'
+  workflow_call:
+  workflow_dispatch:
+
+jobs:
+  lint-superprojects:
+    runs-on: ubuntu-latest
+    steps:
+      - uses: usgs-coupled-subtrees/sync-subtrees-action/lint-superprojects/@main
+        with:
+          ssh-private-key: ${{ secrets.SSH_PRIVATE_KEY }}
diff --git a/examples/c/.github/workflows/subtree.yml b/examples/c/.github/workflows/subtree.yml
index 6dda6cf6..b4527205 100644
--- a/examples/c/.github/workflows/subtree.yml
+++ b/examples/c/.github/workflows/subtree.yml
@@ -1,12 +1,15 @@
 name: Sync Subtrees
 
 on:
+  push:
+    branches:
+      - master
   workflow_dispatch:
     inputs:
       dryRun:
         description: 'If true, don’t push any changes (for testing only).'
         required: true
-        default: true
+        default: false
         type: boolean
       testMerge:
         description: 'Run in test mode, pushing to a test branch.'
@@ -16,6 +19,7 @@ on:
 
 jobs:
   sync-subtrees:
+    if: startsWith(github.repository, 'usgs-coupled-subtrees/')
     runs-on: ubuntu-latest
     env:
       CI_SERVER_HOST: github.com
@@ -23,7 +27,7 @@ jobs:
       GH_TOKEN: ${{ secrets.WORKFLOW_PAT }}
     steps:
       - name: Run sync-subtrees-action
-        uses: usgs-coupled/sync-subtrees-action@main
+        uses: usgs-coupled-subtrees/sync-subtrees-action@main
         with:
           dryRun: ${{ inputs.dryRun }}
           testMerge: ${{ inputs.testMerge }}
diff --git a/examples/com/.github/subtrees.json b/examples/com/.github/subtrees.json
new file mode 100644
index 00000000..fe51488c
--- /dev/null
+++ b/examples/com/.github/subtrees.json
@@ -0,0 +1 @@
+[]
diff --git a/examples/com/.github/superprojects.json b/examples/com/.github/superprojects.json
new file mode 100644
index 00000000..b865fe72
--- /dev/null
+++ b/examples/com/.github/superprojects.json
@@ -0,0 +1,9 @@
+{
+  "usgs-coupled-subtrees/phreeqc-commanuscript-cgfinal-examples-com": {
+    "superprojects": [
+      "usgs-coupled-subtrees/iphreeqc",
+      "usgs-coupled-subtrees/iphreeqccom",
+      "usgs-coupled-subtrees/phreeqc"
+    ]
+  }
+}
diff --git a/examples/com/.github/workflows/lint-subtrees.yml b/examples/com/.github/workflows/lint-subtrees.yml
new file mode 100644
index 00000000..71d8e58f
--- /dev/null
+++ b/examples/com/.github/workflows/lint-subtrees.yml
@@ -0,0 +1,19 @@
+name: Lint subtrees.json
+
+on:
+  pull_request:
+    paths:
+      - '.github/subtrees.json'
+  workflow_call:
+  workflow_dispatch:
+
+jobs:
+  lint-subtrees:
+    runs-on: ubuntu-latest
+    env:
+      CI_SERVER_HOST: github.com
+      GROUP: usgs-coupled
+    steps:
+      - uses: usgs-coupled-subtrees/sync-subtrees-action/lint-subtrees/@main
+        with:
+          ssh-private-key: ${{ secrets.SSH_PRIVATE_KEY }}
diff --git a/examples/com/.github/workflows/lint-superprojects.yml b/examples/com/.github/workflows/lint-superprojects.yml
new file mode 100644
index 00000000..b46ff4bc
--- /dev/null
+++ b/examples/com/.github/workflows/lint-superprojects.yml
@@ -0,0 +1,16 @@
+name: Lint superprojects.json
+
+on:
+  pull_request:
+    paths:
+      - '.github/superprojects.json'
+  workflow_call:
+  workflow_dispatch:
+
+jobs:
+  lint-superprojects:
+    runs-on: ubuntu-latest
+    steps:
+      - uses: usgs-coupled-subtrees/sync-subtrees-action/lint-superprojects/@main
+        with:
+          ssh-private-key: ${{ secrets.SSH_PRIVATE_KEY }}
diff --git a/examples/com/.github/workflows/subtree.yml b/examples/com/.github/workflows/subtree.yml
new file mode 100644
index 00000000..b4527205
--- /dev/null
+++ b/examples/com/.github/workflows/subtree.yml
@@ -0,0 +1,37 @@
+name: Sync Subtrees
+
+on:
+  push:
+    branches:
+      - master
+  workflow_dispatch:
+    inputs:
+      dryRun:
+        description: 'If true, don’t push any changes (for testing only).'
+        required: true
+        default: false
+        type: boolean
+      testMerge:
+        description: 'Run in test mode, pushing to a test branch.'
+        required: true
+        default: false
+        type: boolean
+
+jobs:
+  sync-subtrees:
+    if: startsWith(github.repository, 'usgs-coupled-subtrees/')
+    runs-on: ubuntu-latest
+    env:
+      CI_SERVER_HOST: github.com
+      GROUP: usgs-coupled
+      GH_TOKEN: ${{ secrets.WORKFLOW_PAT }}
+    steps:
+      - name: Run sync-subtrees-action
+        uses: usgs-coupled-subtrees/sync-subtrees-action@main
+        with:
+          dryRun: ${{ inputs.dryRun }}
+          testMerge: ${{ inputs.testMerge }}
+          repository_name: ${{ github.event.repository.name }}
+          default_branch: ${{ github.event.repository.default_branch }}
+          run_number: ${{ github.run_number }}
+          ssh_private_key: ${{ secrets.SSH_PRIVATE_KEY }}
diff --git a/examples/fortran/.github/subtrees.json b/examples/fortran/.github/subtrees.json
new file mode 100644
index 00000000..fe51488c
--- /dev/null
+++ b/examples/fortran/.github/subtrees.json
@@ -0,0 +1 @@
+[]
diff --git a/examples/fortran/.github/superprojects.json b/examples/fortran/.github/superprojects.json
new file mode 100644
index 00000000..951d3f2d
--- /dev/null
+++ b/examples/fortran/.github/superprojects.json
@@ -0,0 +1,9 @@
+{
+  "usgs-coupled-subtrees/phreeqc-COMManuscript-CGfinal-examples-fortran": {
+    "superprojects": [
+      "usgs-coupled-subtrees/iphreeqc",
+      "usgs-coupled-subtrees/iphreeqccom",
+      "usgs-coupled-subtrees/phreeqc"
+    ]
+  }
+}
diff --git a/examples/fortran/.github/workflows/lint-subtrees.yml b/examples/fortran/.github/workflows/lint-subtrees.yml
new file mode 100644
index 00000000..71d8e58f
--- /dev/null
+++ b/examples/fortran/.github/workflows/lint-subtrees.yml
@@ -0,0 +1,19 @@
+name: Lint subtrees.json
+
+on:
+  pull_request:
+    paths:
+      - '.github/subtrees.json'
+  workflow_call:
+  workflow_dispatch:
+
+jobs:
+  lint-subtrees:
+    runs-on: ubuntu-latest
+    env:
+      CI_SERVER_HOST: github.com
+      GROUP: usgs-coupled
+    steps:
+      - uses: usgs-coupled-subtrees/sync-subtrees-action/lint-subtrees/@main
+        with:
+          ssh-private-key: ${{ secrets.SSH_PRIVATE_KEY }}
diff --git a/examples/fortran/.github/workflows/lint-superprojects.yml b/examples/fortran/.github/workflows/lint-superprojects.yml
new file mode 100644
index 00000000..b46ff4bc
--- /dev/null
+++ b/examples/fortran/.github/workflows/lint-superprojects.yml
@@ -0,0 +1,16 @@
+name: Lint superprojects.json
+
+on:
+  pull_request:
+    paths:
+      - '.github/superprojects.json'
+  workflow_call:
+  workflow_dispatch:
+
+jobs:
+  lint-superprojects:
+    runs-on: ubuntu-latest
+    steps:
+      - uses: usgs-coupled-subtrees/sync-subtrees-action/lint-superprojects/@main
+        with:
+          ssh-private-key: ${{ secrets.SSH_PRIVATE_KEY }}
diff --git a/examples/fortran/.github/workflows/subtree.yml b/examples/fortran/.github/workflows/subtree.yml
new file mode 100644
index 00000000..b4527205
--- /dev/null
+++ b/examples/fortran/.github/workflows/subtree.yml
@@ -0,0 +1,37 @@
+name: Sync Subtrees
+
+on:
+  push:
+    branches:
+      - master
+  workflow_dispatch:
+    inputs:
+      dryRun:
+        description: 'If true, don’t push any changes (for testing only).'
+        required: true
+        default: false
+        type: boolean
+      testMerge:
+        description: 'Run in test mode, pushing to a test branch.'
+        required: true
+        default: false
+        type: boolean
+
+jobs:
+  sync-subtrees:
+    if: startsWith(github.repository, 'usgs-coupled-subtrees/')
+    runs-on: ubuntu-latest
+    env:
+      CI_SERVER_HOST: github.com
+      GROUP: usgs-coupled
+      GH_TOKEN: ${{ secrets.WORKFLOW_PAT }}
+    steps:
+      - name: Run sync-subtrees-action
+        uses: usgs-coupled-subtrees/sync-subtrees-action@main
+        with:
+          dryRun: ${{ inputs.dryRun }}
+          testMerge: ${{ inputs.testMerge }}
+          repository_name: ${{ github.event.repository.name }}
+          default_branch: ${{ github.event.repository.default_branch }}
+          run_number: ${{ github.run_number }}
+          ssh_private_key: ${{ secrets.SSH_PRIVATE_KEY }}
diff --git a/phreeqc3-doc/.github/subtrees.json b/phreeqc3-doc/.github/subtrees.json
new file mode 100644
index 00000000..fe51488c
--- /dev/null
+++ b/phreeqc3-doc/.github/subtrees.json
@@ -0,0 +1 @@
+[]
diff --git a/phreeqc3-doc/.github/superprojects.json b/phreeqc3-doc/.github/superprojects.json
new file mode 100644
index 00000000..837f958a
--- /dev/null
+++ b/phreeqc3-doc/.github/superprojects.json
@@ -0,0 +1,10 @@
+{
+  "usgs-coupled-subtrees/phreeqc3-doc": {
+    "superprojects": [
+      "usgs-coupled-subtrees/iphreeqc",
+      "usgs-coupled-subtrees/iphreeqccom",
+      "usgs-coupled-subtrees/phast3-doc",
+      "usgs-coupled-subtrees/phreeqc3"
+    ]
+  }
+}
diff --git a/phreeqc3-doc/.github/workflows/lint-subtrees.yml b/phreeqc3-doc/.github/workflows/lint-subtrees.yml
new file mode 100644
index 00000000..71d8e58f
--- /dev/null
+++ b/phreeqc3-doc/.github/workflows/lint-subtrees.yml
@@ -0,0 +1,19 @@
+name: Lint subtrees.json
+
+on:
+  pull_request:
+    paths:
+      - '.github/subtrees.json'
+  workflow_call:
+  workflow_dispatch:
+
+jobs:
+  lint-subtrees:
+    runs-on: ubuntu-latest
+    env:
+      CI_SERVER_HOST: github.com
+      GROUP: usgs-coupled
+    steps:
+      - uses: usgs-coupled-subtrees/sync-subtrees-action/lint-subtrees/@main
+        with:
+          ssh-private-key: ${{ secrets.SSH_PRIVATE_KEY }}
diff --git a/phreeqc3-doc/.github/workflows/lint-superprojects.yml b/phreeqc3-doc/.github/workflows/lint-superprojects.yml
new file mode 100644
index 00000000..b46ff4bc
--- /dev/null
+++ b/phreeqc3-doc/.github/workflows/lint-superprojects.yml
@@ -0,0 +1,16 @@
+name: Lint superprojects.json
+
+on:
+  pull_request:
+    paths:
+      - '.github/superprojects.json'
+  workflow_call:
+  workflow_dispatch:
+
+jobs:
+  lint-superprojects:
+    runs-on: ubuntu-latest
+    steps:
+      - uses: usgs-coupled-subtrees/sync-subtrees-action/lint-superprojects/@main
+        with:
+          ssh-private-key: ${{ secrets.SSH_PRIVATE_KEY }}
diff --git a/phreeqc3-doc/.github/workflows/subtree.yml b/phreeqc3-doc/.github/workflows/subtree.yml
new file mode 100644
index 00000000..b4527205
--- /dev/null
+++ b/phreeqc3-doc/.github/workflows/subtree.yml
@@ -0,0 +1,37 @@
+name: Sync Subtrees
+
+on:
+  push:
+    branches:
+      - master
+  workflow_dispatch:
+    inputs:
+      dryRun:
+        description: 'If true, don’t push any changes (for testing only).'
+        required: true
+        default: false
+        type: boolean
+      testMerge:
+        description: 'Run in test mode, pushing to a test branch.'
+        required: true
+        default: false
+        type: boolean
+
+jobs:
+  sync-subtrees:
+    if: startsWith(github.repository, 'usgs-coupled-subtrees/')
+    runs-on: ubuntu-latest
+    env:
+      CI_SERVER_HOST: github.com
+      GROUP: usgs-coupled
+      GH_TOKEN: ${{ secrets.WORKFLOW_PAT }}
+    steps:
+      - name: Run sync-subtrees-action
+        uses: usgs-coupled-subtrees/sync-subtrees-action@main
+        with:
+          dryRun: ${{ inputs.dryRun }}
+          testMerge: ${{ inputs.testMerge }}
+          repository_name: ${{ github.event.repository.name }}
+          default_branch: ${{ github.event.repository.default_branch }}
+          run_number: ${{ github.run_number }}
+          ssh_private_key: ${{ secrets.SSH_PRIVATE_KEY }}
diff --git a/phreeqc3-examples/.github/subtrees.json b/phreeqc3-examples/.github/subtrees.json
new file mode 100644
index 00000000..fe51488c
--- /dev/null
+++ b/phreeqc3-examples/.github/subtrees.json
@@ -0,0 +1 @@
+[]
diff --git a/phreeqc3-examples/.github/workflows/lint-subtrees.yml b/phreeqc3-examples/.github/workflows/lint-subtrees.yml
new file mode 100644
index 00000000..71d8e58f
--- /dev/null
+++ b/phreeqc3-examples/.github/workflows/lint-subtrees.yml
@@ -0,0 +1,19 @@
+name: Lint subtrees.json
+
+on:
+  pull_request:
+    paths:
+      - '.github/subtrees.json'
+  workflow_call:
+  workflow_dispatch:
+
+jobs:
+  lint-subtrees:
+    runs-on: ubuntu-latest
+    env:
+      CI_SERVER_HOST: github.com
+      GROUP: usgs-coupled
+    steps:
+      - uses: usgs-coupled-subtrees/sync-subtrees-action/lint-subtrees/@main
+        with:
+          ssh-private-key: ${{ secrets.SSH_PRIVATE_KEY }}
diff --git a/phreeqc3-examples/.github/workflows/subtree.yml b/phreeqc3-examples/.github/workflows/subtree.yml
new file mode 100644
index 00000000..b4527205
--- /dev/null
+++ b/phreeqc3-examples/.github/workflows/subtree.yml
@@ -0,0 +1,37 @@
+name: Sync Subtrees
+
+on:
+  push:
+    branches:
+      - master
+  workflow_dispatch:
+    inputs:
+      dryRun:
+        description: 'If true, don’t push any changes (for testing only).'
+        required: true
+        default: false
+        type: boolean
+      testMerge:
+        description: 'Run in test mode, pushing to a test branch.'
+        required: true
+        default: false
+        type: boolean
+
+jobs:
+  sync-subtrees:
+    if: startsWith(github.repository, 'usgs-coupled-subtrees/')
+    runs-on: ubuntu-latest
+    env:
+      CI_SERVER_HOST: github.com
+      GROUP: usgs-coupled
+      GH_TOKEN: ${{ secrets.WORKFLOW_PAT }}
+    steps:
+      - name: Run sync-subtrees-action
+        uses: usgs-coupled-subtrees/sync-subtrees-action@main
+        with:
+          dryRun: ${{ inputs.dryRun }}
+          testMerge: ${{ inputs.testMerge }}
+          repository_name: ${{ github.event.repository.name }}
+          default_branch: ${{ github.event.repository.default_branch }}
+          run_number: ${{ github.run_number }}
+          ssh_private_key: ${{ secrets.SSH_PRIVATE_KEY }}
diff --git a/src/.github/subtrees.json b/src/.github/subtrees.json
index 352be8c8..6d6f9b6e 100644
--- a/src/.github/subtrees.json
+++ b/src/.github/subtrees.json
@@ -1,7 +1,6 @@
 [
   {
     "prefix": "phreeqcpp",
-    "url": "git@${CI_SERVER_HOST}:${GROUP}-subtrees/phreeqc3-src.git",
     "repo": "usgs-coupled-subtrees/phreeqc3-src"
   }
-]
\ No newline at end of file
+]
diff --git a/src/.github/superprojects.json b/src/.github/superprojects.json
index 3dec8709..bbc77cf2 100644
--- a/src/.github/superprojects.json
+++ b/src/.github/superprojects.json
@@ -1,8 +1,8 @@
 {
-  "iphreeqc-src": {
+  "usgs-coupled-subtrees/iphreeqc-src": {
     "superprojects": [
-      "usgs-coupled/iphreeqc",
-      "usgs-coupled/iphreeqccom",
+      "usgs-coupled-subtrees/iphreeqc",
+      "usgs-coupled-subtrees/iphreeqccom",
       "usgs-coupled-subtrees/phreeqcrm-src"
     ]
   }
diff --git a/src/.github/workflows/lint-subtrees.yml b/src/.github/workflows/lint-subtrees.yml
index 4306e374..7af56b67 100644
--- a/src/.github/workflows/lint-subtrees.yml
+++ b/src/.github/workflows/lint-subtrees.yml
@@ -17,6 +17,6 @@ jobs:
       CI_SERVER_HOST: github.com
       GROUP: usgs-coupled
     steps:
-      - uses: usgs-coupled/sync-subtrees-action/lint-subtrees/@main
+      - uses: usgs-coupled-subtrees/sync-subtrees-action/lint-subtrees/@main
         with:
           ssh-private-key: ${{ secrets.SSH_PRIVATE_KEY }}
diff --git a/src/.github/workflows/lint-superprojects.yml b/src/.github/workflows/lint-superprojects.yml
index 3ab6debe..b46ff4bc 100644
--- a/src/.github/workflows/lint-superprojects.yml
+++ b/src/.github/workflows/lint-superprojects.yml
@@ -11,6 +11,6 @@ jobs:
   lint-superprojects:
     runs-on: ubuntu-latest
     steps:
-      - uses: usgs-coupled/sync-subtrees-action/lint-superprojects/@main
+      - uses: usgs-coupled-subtrees/sync-subtrees-action/lint-superprojects/@main
         with:
           ssh-private-key: ${{ secrets.SSH_PRIVATE_KEY }}
diff --git a/src/.github/workflows/subtree.yml b/src/.github/workflows/subtree.yml
index 1f62d41d..b4527205 100644
--- a/src/.github/workflows/subtree.yml
+++ b/src/.github/workflows/subtree.yml
@@ -1,12 +1,15 @@
 name: Sync Subtrees
 
 on:
+  push:
+    branches:
+      - master
   workflow_dispatch:
     inputs:
       dryRun:
         description: 'If true, don’t push any changes (for testing only).'
         required: true
-        default: true
+        default: false
         type: boolean
       testMerge:
         description: 'Run in test mode, pushing to a test branch.'
@@ -16,13 +19,15 @@ on:
 
 jobs:
   sync-subtrees:
+    if: startsWith(github.repository, 'usgs-coupled-subtrees/')
     runs-on: ubuntu-latest
     env:
       CI_SERVER_HOST: github.com
-      GROUP: usgs-coupled    
+      GROUP: usgs-coupled
+      GH_TOKEN: ${{ secrets.WORKFLOW_PAT }}
     steps:
       - name: Run sync-subtrees-action
-        uses: usgs-coupled/sync-subtrees-action@main
+        uses: usgs-coupled-subtrees/sync-subtrees-action@main
         with:
           dryRun: ${{ inputs.dryRun }}
           testMerge: ${{ inputs.testMerge }}
diff --git a/src/phreeqcpp/.github/subtrees.json b/src/phreeqcpp/.github/subtrees.json
index ff31b0dd..0791105f 100644
--- a/src/phreeqcpp/.github/subtrees.json
+++ b/src/phreeqcpp/.github/subtrees.json
@@ -1,7 +1,6 @@
 [
   {
     "prefix": "common",
-    "url": "git@${CI_SERVER_HOST}:${GROUP}-subtrees/phreeqc3-src-common.git",
     "repo": "usgs-coupled-subtrees/phreeqc3-src-common"
   }
-]
\ No newline at end of file
+]
diff --git a/src/phreeqcpp/.github/superprojects.json b/src/phreeqcpp/.github/superprojects.json
new file mode 100644
index 00000000..97e0591c
--- /dev/null
+++ b/src/phreeqcpp/.github/superprojects.json
@@ -0,0 +1,8 @@
+{
+  "usgs-coupled-subtrees/phreeqc3-src": {
+    "superprojects": [
+      "usgs-coupled-subtrees/iphreeqc-src",
+      "usgs-coupled-subtrees/phreeqc3"
+    ]
+  }
+}
diff --git a/src/phreeqcpp/.github/workflows/lint-subtrees.yml b/src/phreeqcpp/.github/workflows/lint-subtrees.yml
index 4306e374..7af56b67 100644
--- a/src/phreeqcpp/.github/workflows/lint-subtrees.yml
+++ b/src/phreeqcpp/.github/workflows/lint-subtrees.yml
@@ -17,6 +17,6 @@ jobs:
       CI_SERVER_HOST: github.com
       GROUP: usgs-coupled
     steps:
-      - uses: usgs-coupled/sync-subtrees-action/lint-subtrees/@main
+      - uses: usgs-coupled-subtrees/sync-subtrees-action/lint-subtrees/@main
         with:
           ssh-private-key: ${{ secrets.SSH_PRIVATE_KEY }}
diff --git a/src/phreeqcpp/.github/workflows/subtree.yml b/src/phreeqcpp/.github/workflows/subtree.yml
index 1f62d41d..b4527205 100644
--- a/src/phreeqcpp/.github/workflows/subtree.yml
+++ b/src/phreeqcpp/.github/workflows/subtree.yml
@@ -1,12 +1,15 @@
 name: Sync Subtrees
 
 on:
+  push:
+    branches:
+      - master
   workflow_dispatch:
     inputs:
       dryRun:
         description: 'If true, don’t push any changes (for testing only).'
         required: true
-        default: true
+        default: false
         type: boolean
       testMerge:
         description: 'Run in test mode, pushing to a test branch.'
@@ -16,13 +19,15 @@ on:
 
 jobs:
   sync-subtrees:
+    if: startsWith(github.repository, 'usgs-coupled-subtrees/')
     runs-on: ubuntu-latest
     env:
       CI_SERVER_HOST: github.com
-      GROUP: usgs-coupled    
+      GROUP: usgs-coupled
+      GH_TOKEN: ${{ secrets.WORKFLOW_PAT }}
     steps:
       - name: Run sync-subtrees-action
-        uses: usgs-coupled/sync-subtrees-action@main
+        uses: usgs-coupled-subtrees/sync-subtrees-action@main
         with:
           dryRun: ${{ inputs.dryRun }}
           testMerge: ${{ inputs.testMerge }}
diff --git a/src/phreeqcpp/common/.github/subtrees.json b/src/phreeqcpp/common/.github/subtrees.json
new file mode 100644
index 00000000..fe51488c
--- /dev/null
+++ b/src/phreeqcpp/common/.github/subtrees.json
@@ -0,0 +1 @@
+[]
diff --git a/src/phreeqcpp/common/.github/superprojects.json b/src/phreeqcpp/common/.github/superprojects.json
new file mode 100644
index 00000000..0bf12112
--- /dev/null
+++ b/src/phreeqcpp/common/.github/superprojects.json
@@ -0,0 +1,8 @@
+{
+  "usgs-coupled-subtrees/phreeqc3-src-common": {
+    "superprojects": [
+      "usgs-coupled-subtrees/phreeqc3-src",
+      "usgs-coupled-subtrees/wphast"
+    ]
+  }
+}
diff --git a/src/phreeqcpp/common/.github/workflows/lint-superprojects.yml b/src/phreeqcpp/common/.github/workflows/lint-superprojects.yml
new file mode 100644
index 00000000..b46ff4bc
--- /dev/null
+++ b/src/phreeqcpp/common/.github/workflows/lint-superprojects.yml
@@ -0,0 +1,16 @@
+name: Lint superprojects.json
+
+on:
+  pull_request:
+    paths:
+      - '.github/superprojects.json'
+  workflow_call:
+  workflow_dispatch:
+
+jobs:
+  lint-superprojects:
+    runs-on: ubuntu-latest
+    steps:
+      - uses: usgs-coupled-subtrees/sync-subtrees-action/lint-superprojects/@main
+        with:
+          ssh-private-key: ${{ secrets.SSH_PRIVATE_KEY }}
diff --git a/src/phreeqcpp/common/.github/workflows/subtree.yml b/src/phreeqcpp/common/.github/workflows/subtree.yml
new file mode 100644
index 00000000..b4527205
--- /dev/null
+++ b/src/phreeqcpp/common/.github/workflows/subtree.yml
@@ -0,0 +1,37 @@
+name: Sync Subtrees
+
+on:
+  push:
+    branches:
+      - master
+  workflow_dispatch:
+    inputs:
+      dryRun:
+        description: 'If true, don’t push any changes (for testing only).'
+        required: true
+        default: false
+        type: boolean
+      testMerge:
+        description: 'Run in test mode, pushing to a test branch.'
+        required: true
+        default: false
+        type: boolean
+
+jobs:
+  sync-subtrees:
+    if: startsWith(github.repository, 'usgs-coupled-subtrees/')
+    runs-on: ubuntu-latest
+    env:
+      CI_SERVER_HOST: github.com
+      GROUP: usgs-coupled
+      GH_TOKEN: ${{ secrets.WORKFLOW_PAT }}
+    steps:
+      - name: Run sync-subtrees-action
+        uses: usgs-coupled-subtrees/sync-subtrees-action@main
+        with:
+          dryRun: ${{ inputs.dryRun }}
+          testMerge: ${{ inputs.testMerge }}
+          repository_name: ${{ github.event.repository.name }}
+          default_branch: ${{ github.event.repository.default_branch }}
+          run_number: ${{ github.run_number }}
+          ssh_private_key: ${{ secrets.SSH_PRIVATE_KEY }}

From b6a59f94d9e2e7747fbea8c266fc9f5797e18c41 Mon Sep 17 00:00:00 2001
From: "github-actions[bot]"
 <41898282+github-actions[bot]@users.noreply.github.com>
Date: Wed, 10 Sep 2025 22:44:27 +0000
Subject: [PATCH 379/384] Squashed 'database/' changes from 5df53219..b2736cd1

b2736cd1 Merge pull request #96 from dlparkhurst/mix_error
622420f1 Tony's fit of sulfate solubilities for phreeqc.dat, pitzer.dat, phreeqc_rates.dat

git-subtree-dir: database
git-subtree-split: b2736cd1fdff1a3a0665ef298045d7f3782aab9d
---
 Amm.dat           | 154 +++++++++++++++++++++--------------------
 phreeqc.dat       | 160 +++++++++++++++++++++---------------------
 phreeqc_rates.dat | 173 ++++++++++++++++++++++++----------------------
 3 files changed, 253 insertions(+), 234 deletions(-)

diff --git a/Amm.dat b/Amm.dat
index 58d6c0d9..73964b43 100644
--- a/Amm.dat
+++ b/Amm.dat
@@ -66,7 +66,7 @@ H+ = H+
 	-dw 9.31e-9 838 6.96 -2.285 0.206 24.01 0
 #	   Dw(25 C) dw_T a    a2    visc  a3    a_v_dif
 # Dw(TK) = 9.31e-9 * exp(838 / TK - 838 / 298.15) * viscos_0_25 / viscos_0_tc
-# a = DH ion size, a2 = exponent, visc = viscosity exponent, a3(H+) = 24.01 = new dw calculation from A.D. 2024, a_v_dif = exponent in (viscos_0_tc / viscos)^a_v_dif for tracer diffusion.
+# a = DH ion size (= 3.5 - 25), a2 = exponent (= 0 2.5), visc = viscosity exponent (= 0 2.5), a3 = switch [a3(H+) = 24.01 = new dw calculation from A.D. 2024], a_v_dif = exponent in (viscos_0_tc / viscos)^a_v_dif for tracer diffusion.
 
 # For SC, Dw(TK) *=  (viscos_0_tc / viscos)^visc (visc = 0.206 for H+)
 # a3 > 5 or a3 = 0 or not defined ? ka = DH_B * a * (1 + (vm - v0))^a2 * mu^0.5, in Onsager-Falkenhagen eqn. (For H+, the reference ion, vm = v0 = 0, a *= (1 + mu)^a2.)
@@ -76,7 +76,7 @@ H+ = H+
 # If a_v_dif <> 0, Dw(TK) *= (viscos_0_tc / viscos)^a_v_dif in TRANSPORT.
 e- = e-
 H2O = H2O
-	-dw 2.299e-9 -249 # Holz et al., Phys. Chem. Chem. Phys., 2000, 2, 4740.
+	-dw 2.299e-9 -249 # Holz et al., Phys. Chem. Chem. Phys., 2000, 2, 4740. 
 # H2O + 0.01e- = H2O-0.01; -log_k -9 # aids convergence
 Li+ = Li+
 	-gamma 6 0 # The apparent volume parameters are defined in ref. 1 & 2
@@ -143,10 +143,10 @@ CO3-2 = CO3-2
 	-viscosity -0.5 0.6521 5.44e-3 1.06e-3 -2.18e-2 1.208 -2.147
 	-dw 0.955e-9 -103 2.246 7.13e-2 0.3686
 SO4-2 = SO4-2
-	-gamma 5 -0.04
-	-Vm -7.77 43.17 176 -51.45 3.794 0 42.99 -541 -0.145 0.45 # with analytical_expressions for log K of NaSO4-, KSO4- & MgSO4, 0 - 200 oC
-	-viscosity -0.3 0.501 2.57e-3 0.195 3.14e-2 2.015 0.605
-	-dw 1.07e-9 -114 17 6.02e-2 4.94e-2
+	-gamma 5.0 -0.04
+	-Vm 5.36 10.69 33.566 -15.03 4.2582 25 0.341 153.8 1.089e-2 0.9224 # with Na2SO4 & better calculation of sulfates' solubilities in NaCl
+	-viscosity -0.5 0.521 4.2e-4 9.78e-3 1.24e-2 2.5 -4.94e-2
+	-dw 1.07e-9 -77.4 10.14 0.5 0.5549
 NO3- = NO3-
 	-gamma 3 0
 	-Vm 6.32 6.78 0 -3.06 0.346 0 0.93 0 -0.012 1
@@ -206,14 +206,14 @@ H2Sg = H2Sg # H2S
 	-dw 2.1e-9
 # aqueous species
 H2O = OH- + H+
-	-analytic 293.29227 0.1360833 -10576.913 -123.73158 0 -6.996455e-5
 	-gamma 3.5 0
+	-analytic 293.29227 0.1360833 -10576.913 -123.73158 0 -6.996455e-5
 	-Vm -9.66 28.5 80 -22.9 1.89 0 1.09 0 0 1
 	-viscosity -2.26e-2 0.106 2.184e-2  -3.2e-3 0 0.4082 -1.634 # < 5 M Li,Na,KOH
 	-dw 5.27e-9 478 0.8695
 2 H2O = O2 + 4 H+ + 4 e-
-	-log_k -86.08
-	-delta_h 134.79 kcal
+	-log_k -86.06; -delta_h 138.43 kcal
+	-analytic -1e3 -0.322 -5897.7 416.82 0 -1.88e-5
 	-Vm 5.7889 6.3536 3.2528 -3.0417 -0.3943 # supcrt
 	-dw 2.35e-9
 2 H+ + 2 e- = H2
@@ -316,11 +316,11 @@ AmmH+ = Amm + H+
 	-dw 2.28e-9
 AmmH+ + SO4-2 = AmmHSO4-
 #NH4+ + SO4-2 = NH4SO4-
-	-gamma 2.10 -0.0419
-	-log_k	1.212;	-delta_h 8.61 kJ
-	-Vm -8.78 0 -36.09 0 -8.60 0 87.62 0 -0.3123 0.1172
-	-viscosity 0 0.121 -8e-3 0.177 -8e-3 0.512 0.629
-	-dw 0.9e-9 100 2.1 2 0
+	-gamma 3.64 -4.75e-2
+	-log_k 1.276; -delta_h -3.24 kcal
+	-Vm 6.64 8.5 -5.84 -3.1 2 0 19.24 0 -7.84e-2 0.289
+	-viscosity 0.267 -0.207 9.75e-2 6.18e-2 1.99e-2 1.166 0.61
+	-dw 1.56e-9 498 25 0.5 0.684
 H3BO3 = H2BO3- + H+
 	-log_k -9.24
 	-delta_h 3.224 kcal
@@ -375,10 +375,11 @@ Ca+2 + CO3-2 + H+ = CaHCO3+
 	-Vm 3.19 .01 5.75 -2.78 .308 5.4
 	-dw 5.06e-10
 Ca+2 + SO4-2 = CaSO4
-	-log_k 2.25
-	-delta_h 1.325 kcal
-	-dw 4.71e-10
-	-Vm 2.791 -.9666 6.13 -2.739 -.001 # supcrt
+	-gamma 0 4.45e-2
+	-log_k 2.14; -delta_h 24.4
+	-analytical_expression 1.478 8.29e-3 -538.2
+	-vm 2.7 2 2 -3.7
+	-dw 4.71e-9
 Ca+2 + HSO4- = CaHSO4+
 	-log_k 1.08
 Ca+2 + PO4-3 = CaPO4-
@@ -415,19 +416,19 @@ Mg+2 + H+ + CO3-2 = MgHCO3+
 	-Vm 2.7171 -1.1469 6.2008 -2.7316 .5985 4 # supcrt
 	-dw 4.78e-10
 Mg+2 + SO4-2 = MgSO4
-	-gamma 0 0.2
-	-log_k 2.42; -delta_h 19 kJ
-	-analytical_expression 0 9.64e-3 -136 # mean salt gamma from Pitzer.dat and epsomite/hexahydrite/kieserite solubilities, 0 - 200 oC
-	-Vm 8.65 -10.21 29.58 -18.6 1.061
-	-viscosity 0.318 -5.4e-4 -3.42e-2 0.708 3.7e-3 0.696
+	-gamma 0 0.20
+	-log_k 2.42; -delta_h 19.0
+	-analytical_expression 0 9.64e-3 -136 # epsomite/hexahydrite/kieserite solubilities, 0 - 200 oC
+	-Vm 11.92 -27.758 29.752 -10.302 -0.1
+	-viscosity -0.799 1 2.2e-4 8.53e-2 -4.6e-3 1.35 -0.796
 	-dw 4.45e-10
 SO4-2 + MgSO4 = Mg(SO4)2-2
 	-gamma 7 0.047
-	-log_k 0.52; -delta_h -13.6 kJ
-	-analytical_expression 0 -1.51e-3 0 0 8.604e4 # mean salt gamma from Pitzer.dat and epsomite/hexahydrite/kieserite solubilities, 0 - 200 oC
-	-Vm -8.14 -62.2 -15.96 3.29 -3.01 0 150 0 0.153 3.79e-2
-	-viscosity -0.169 5e-4 -5.69e-2 0.11 2.03e-3 2.027 -1e-3
-	-dw 0.845e-9 -200 8 0 0.965
+	-log_k 0.52; -delta_h -13.6
+	-analytical_expression 0 -1.51e-3 0 0 8.604e4 # epsomite/hexahydrite/kieserite solubilities, 0 - 200 oC
+	-Vm 4.248 9.83 -7 -2.672 2 3.5 5 100 0.3359 9.518e-2
+	-viscosity 0.324 6.84e-2 -2.09e-2 0.104 6.19e-3 1.983 1e-3
+	-dw 1.11e-9 -500 3.5 0.5 0.731
 Mg+2 + PO4-3 = MgPO4-
 	-log_k 6.589
 	-delta_h 3.1 kcal
@@ -453,12 +454,19 @@ Na+ + HCO3- = NaHCO3
 	-viscosity -4e-2 -2.717 1.67e-5
 	-dw 6.73e-10
 Na+ + SO4-2 = NaSO4-
-	-gamma 5.5 0
-	-log_k 0.6; -delta_h -14.4 kJ
-	-analytical_expression 255.903 0.10057 0 -1.11138e2 -8.5983e5 # mirabilite/thenardite solubilities, 0 - 200 oC
-	-Vm 1.99 -10.78 21.88 -12.7 1.601 5 32.38 501 1.565e-2 0.2325
-	-viscosity 0.2 -5.93e-2 -4e-4 8.46e-3 1.78e-3 2.308 -0.208
-	-dw 1.13e-9 -23 8.5 0.392 0.521
+	-gamma 3.5 0.1072
+	-log_k 0.94; -delta_h 8.23
+	-analytical_expression -0.304 4.51e-3 -28.9 # mirabilite/thenardite solubilities, 0 - 200 oC
+	-Vm 8.523 -4.685 -8.61 0.106 2.7 25 3.634 13.4 3.738e-2 0.5476
+	-viscosity -1 0.33 0.128 1.143 7.7e-4 1.9e-2 -0.387
+	-dw 4e-10 -200 3.5 0.5 0.5
+2 Na+ + SO4-2 = Na2SO4
+	-gamma 0 8.85e-2
+	-log_k -2.37; -delta_h 82
+	-analytical_expression 15.432 -5.75e-3 -4796 # sulfates solubilities in NaCl
+	-Vm 9.405 -15.5 25 8.4 0.25
+	-viscosity -0.5 0.485 -1e-3 0.147 0 0.947 -0.175
+	-dw 0.8e-9
 Na+ + HPO4-2 = NaHPO4-
 	-log_k 0.29
 	-gamma 5.4 0
@@ -473,11 +481,11 @@ K+ + HCO3- = KHCO3
 	-viscosity 0.7 -1.289 9e-2
 K+ + SO4-2 = KSO4-
 	-gamma 5.4 0.19
-	-log_k 0.6; -delta_h -10.4 kJ
+	-log_k 1.18; -delta_h 3
 	-analytical_expression -3.0246 9.986e-3 0 0 1.093e5 # arcanite solubility, 0 - 200 oC
-	-Vm 13.48 -18.03 61.74 -19.6 2.046 5.4 -17.32 0 0.1522 1.919
-	-viscosity -1 1.06 1e-4 -0.464 3.78e-2 0.539 -0.69
-	-dw 0.9e-9 63 8.48 0 1.8
+	-Vm 3.443 5.04 13 -3.324 2.447 0 20 0 7.77e-3 0.3497
+	-viscosity 0.107 0.19 2.23e-2 -0.148 -4.91e-2 0.537 0.195
+	-dw 1.22e-9 100 25 0.5 2.5
 K+ + HPO4-2 = KHPO4-
 	-log_k 0.29
 	-gamma 5.4 0
@@ -497,9 +505,8 @@ Fe+2 + CO3-2 = FeCO3
 Fe+2 + HCO3- = FeHCO3+
 	-log_k 2
 Fe+2 + SO4-2 = FeSO4
-	-log_k 2.25
-	-delta_h 3.23 kcal
-	-Vm -13 0 123
+	-log_k 2.25; -delta_h 3.23 kcal
+	-Vm 5.8 6.5 3.7 -3 -0.09
 Fe+2 + HSO4- = FeHSO4+
 	-log_k 1.08
 Fe+2 + 2 HS- = Fe(HS)2
@@ -601,9 +608,9 @@ Mn+2 + HCO3- = MnHCO3+
 	-log_k 1.95
 	-gamma 5 0
 Mn+2 + SO4-2 = MnSO4
-	-log_k 2.25
-	-delta_h 3.37 kcal
-	-Vm -1.31 -1.83 62.3 -2.7
+	-gamma 0 -0.098
+	-log_k 1.408; -delta_h 21.55
+	-Vm 1.88 6.5 10 -3 0.1
 Mn+2 + 2 NO3- = Mn(NO3)2
 	-log_k 0.6
 	-delta_h -0.396 kcal
@@ -696,7 +703,8 @@ Ba+2 + HCO3- = BaHCO3+
 	-delta_h 5.56 kcal
 	-analytic -3.0938 0.013669
 Ba+2 + SO4-2 = BaSO4
-	-log_k 2.7
+	-log_k 3.457; -delta_h 26.15
+	-vm -6.25 24.66 -4.38 10.97 0.5
 Sr+2 + H2O = SrOH+ + H+
 	-log_k -13.29
 	-gamma 5 0
@@ -815,12 +823,13 @@ Zn+2 + 2 CO3-2 = Zn(CO3)2-2
 Zn+2 + HCO3- = ZnHCO3+
 	-log_k 2.1
 Zn+2 + SO4-2 = ZnSO4
-	-log_k 2.37
-	-delta_h 1.36 kcal
-	-Vm 2.51 0 18.8
+	-gamma 0 0.1
+	-log_k 2.26; -delta_h 16.15
+	-Vm 0.409 6.5 2 -3 0
 Zn+2 + 2 SO4-2 = Zn(SO4)2-2
-	-log_k 3.28
-	-Vm 10.9 0 -98.7 0 0 0 24 0 -0.236 1
+	-gamma 0.59 0.1
+	-log_k 1.15; -delta_h 17.52
+	-Vm 9.21 10.6 9 -3.2 3.8 25 0 100 -1e-3 0.256
 Zn+2 + Br- = ZnBr+
 	-log_k -0.58
 Zn+2 + 2 Br- = ZnBr2
@@ -866,12 +875,13 @@ Cd+2 + 2 CO3-2 = Cd(CO3)2-2
 Cd+2 + HCO3- = CdHCO3+
 	-log_k 1.5
 Cd+2 + SO4-2 = CdSO4
-	-log_k 2.46
-	-delta_h 1.08 kcal
-	-Vm 10.4 0 57.9
+	-gamma 0 0.1
+	-log_k 1.016; -delta_h 6.84
+	-Vm 2.11 6.5 10 -3 0.1
 Cd+2 + 2 SO4-2 = Cd(SO4)2-2
-	-log_k 3.5
-	-Vm -6.29 0 -93 0 9.5 7 0 0 0 1
+	-gamma 5.201 -0.1
+	-log_k 2.688; -delta_h 0.19
+	-Vm 9.14 10.6 -3.06 -3.2 3.8 7.44 1.27 0.32 -1e-3 2.5
 Cd+2 + Br- = CdBr+
 	-log_k 2.17
 	-delta_h -0.81 kcal
@@ -991,29 +1001,24 @@ Witherite
 	-Vm 46
 Gypsum
 	CaSO4:2H2O = Ca+2 + SO4-2 + 2 H2O
-	-log_k -4.58
-	-delta_h -0.109 kcal
-	-analytic 68.2401 0 -3221.51 -25.0627
-	-analytical_expression 93.7 5.99E-3 -4e3 -35.019 # better fits the appendix data of Appelo, 2015, AG 55, 62
-	-Vm 73.9 # 172.18 / 2.33 (Vm H2O = 13.9 cm3/mol)
+	-log_k -4.55; -delta_h -6.70
+	-analytical_expression 72.244 -1.474e-2 -4040 -23.7823 # fits the appendix data of Appelo, 2015, AG 55, 62
+	-Vm 73.9
 Anhydrite
 	CaSO4 = Ca+2 + SO4-2
-	-log_k -4.36
-	-delta_h -1.71 kcal
-	-analytic 84.9 0 -3135.12 -31.79 # 50 - 160oC, 1 - 1e3 atm, anhydrite dissolution, Blount and Dickson, 1973, Am. Mineral. 58, 323
+	log_k -4.25; -delta_h -22.4
+	-analytical_expression 5.725 -2.478e-2 -790.4 # 50 - 160oC, 1 - 1e3 atm, anhydrite dissolution, Blount and Dickson, 1973, Am. Mineral. 58, 323
 	-Vm 46.1 # 136.14 / 2.95
 Celestite
 	SrSO4 = Sr+2 + SO4-2
 	-log_k -6.63
 	-delta_h -4.037 kcal
-#	  -analytic	  -14805.9622	-2.4660924	 756968.533	 5436.3588	  -40553604.0
 	-analytic -7.14 6.11e-3 75 0 0 -1.79e-5 # Howell et al., 1992, JCED 37, 464
 	-Vm 46.4
 Barite
 	BaSO4 = Ba+2 + SO4-2
-	-log_k -9.97
-	-delta_h 6.35 kcal
-	-analytical_expression -282.43 -8.972e-2 5822 113.08 # Blount 1977; Templeton, 1960
+	-log_k -9.89; -delta_h 11.82
+	-analytical_expression -34.438 -3.316e-2 -1500 15.9485 # Blount 1977; Templeton, 1960
 	-Vm 52.9
 Arcanite
 	K2SO4 = SO4-2 + 2 K+
@@ -1023,12 +1028,14 @@ Arcanite
 	-Vm 65.5
 Mirabilite
 	Na2SO4:10H2O = SO4-2 + 2 Na+ + 10 H2O
-	-analytical_expression -301.9326 -0.16232 0 141.078 # ref. 3
+	-log_k -0.706; -delta_h 124
+	-analytical_expression -53.037 0.1242 4562 # ref. 3
 	Vm 216
 Thenardite
 	Na2SO4 = 2 Na+ + SO4-2
-	-analytical_expression 57.185 8.6024e-2 0 -30.8341 0 -7.6905e-5 # ref. 3
-	-Vm 52.9
+	-log_k 0.65; -delta_h -23.1
+	-analytical_expression 159.849 1.699e-2 -5000 -59.6073 # ref. 3
+	Vm 52.9
 Epsomite
 	MgSO4:7H2O = Mg+2 + SO4-2 + 7 H2O
 	log_k -1.74; -delta_h 10.57 kJ
@@ -1901,7 +1908,6 @@ Pyrolusite
 110 moles = 2e-3 * 6.98e-5 * (1 - sr_pl) * TIME
 200 SAVE moles * SOLN_VOL
   -end
-
 END
 # =============================================================================================
 #(a) means amorphous. (d) means disordered, or less crystalline.
@@ -1943,14 +1949,14 @@ END
 #   Av is the Debye-H�ckel limiting slope (DH_AV in PHREEQC basic).
 #   a0 is the ion-size parameter in the extended Debye-H�ckel equation:
 #	f(I^0.5) = I^0.5 / (1 + a0 * DH_B * I^0.5),
-#	a0 = -gamma	  x for cations, = 0 for anions.
+#	a0 = -gamma	  x for cations, = 0 for anions (or fitted).
 # For details, consult ref. 1 and subroutine calc_vm(tc, pa) in prep.cpp.
 # =============================================================================================
 # The viscosity is calculated with a (modified) Jones-Dole equation:
 #    viscos / viscos_0 = 1 + A * Sum(0.5 z_i m_i) + fan * Sum(B_i m_i + D_i m_i n_i)
 # Parameters are for calculating the B and D terms:
-#    -viscosity 9.35e-2 -8.31e-2 2.487e-2 4.49e-4 2.01e-2 1.570    0
-#    #	   b0	  b1	  b2	 d1	  d2	 d3	tan
+#    -viscosity 9.35e-2 -8.31e-2 2.487e-2 4.49e-4 2.01e-2 1.570 0
+#    #	        b0      b1	    b2	   d1	  d2	d3  tan
 #    z_i is absolute charge number, m_i is molality of i
 #    B_i = b0 + b1 exp(-b2 * tc)
 #    fan = (2 - tan V_i / V_Cl-), corrects for the volume of anions and neutral species
diff --git a/phreeqc.dat b/phreeqc.dat
index 51d44013..9aec9ecf 100644
--- a/phreeqc.dat
+++ b/phreeqc.dat
@@ -70,7 +70,7 @@ H+ = H+
 	-dw 9.31e-9 838 6.96 -2.285 0.206 24.01 0
 #	   Dw(25 C) dw_T a    a2    visc  a3    a_v_dif
 # Dw(TK) = 9.31e-9 * exp(838 / TK - 838 / 298.15) * viscos_0_25 / viscos_0_tc
-# a = DH ion size, a2 = exponent, visc = viscosity exponent, a3(H+) = 24.01 = new dw calculation from A.D. 2024, a_v_dif = exponent in (viscos_0_tc / viscos)^a_v_dif for tracer diffusion.
+# a = DH ion size (= 3.5 - 25), a2 = exponent (= 0 2.5), visc = viscosity exponent (= 0 2.5), a3 = switch [a3(H+) = 24.01 = new dw calculation from A.D. 2024], a_v_dif = exponent in (viscos_0_tc / viscos)^a_v_dif for tracer diffusion.
 
 # For SC, Dw(TK) *=  (viscos_0_tc / viscos)^visc (visc = 0.206 for H+)
 # a3 > 5 or a3 = 0 or not defined ? ka = DH_B * a * (1 + (vm - v0))^a2 * mu^0.5, in Onsager-Falkenhagen eqn. (For H+, the reference ion, vm = v0 = 0, a *= (1 + mu)^a2.)
@@ -80,7 +80,7 @@ H+ = H+
 # If a_v_dif <> 0, Dw(TK) *= (viscos_0_tc / viscos)^a_v_dif in TRANSPORT.
 e- = e-
 H2O = H2O
-	-dw 2.299e-9 -249 # Holz et al., Phys. Chem. Chem. Phys., 2000, 2, 4740.
+	-dw 2.299e-9 -249 # Holz et al., Phys. Chem. Chem. Phys., 2000, 2, 4740. 
 # H2O + 0.01e- = H2O-0.01; -log_k -9 # aids convergence
 Li+ = Li+
 	-gamma 6 0 # The apparent volume parameters are defined in ref. 1 & 2
@@ -147,16 +147,16 @@ CO3-2 = CO3-2
 	-viscosity -0.5 0.6521 5.44e-3 1.06e-3 -2.18e-2 1.208 -2.147
 	-dw 0.955e-9 -103 2.246 7.13e-2 0.3686
 SO4-2 = SO4-2
-	-gamma 5 -0.04
-	-Vm -7.77 43.17 176 -51.45 3.794 0 42.99 -541 -0.145 0.45 # with analytical_expressions for log K of NaSO4-, KSO4- & MgSO4, 0 - 200 oC
-	-viscosity -0.3 0.501 2.57e-3 0.195 3.14e-2 2.015 0.605
-	-dw 1.07e-9 -114 17 6.02e-2 4.94e-2
+	-gamma 5.0 -0.04
+	-Vm 5.36 10.69 33.566 -15.03 4.2582 25 0.341 153.8 1.089e-2 0.9224 # with Na2SO4 & better calculation of sulfates' solubilities in NaCl
+	-viscosity -0.5 0.521 4.2e-4 9.78e-3 1.24e-2 2.5 -4.94e-2
+	-dw 1.07e-9 -77.4 10.14 0.5 0.5549
 NO3- = NO3-
 	-gamma 3 0
 	-Vm 6.32 6.78 0 -3.06 0.346 0 0.93 0 -0.012 1
 	-viscosity 8.37e-2 -0.458 1.54e-2 0.34 1.79e-2 5.02e-2 0.7381
 	-dw 1.9e-9 104 1.11
-# AmmH+ = AmmH+
+#AmmH+ = AmmH+
 #	-gamma 2.5 0
 #	-Vm 5.35 2.345 3.72 -2.88 1.55 2.5 -4.54 217 2.344e-2 0.569
 #	-viscosity 6.94e-2 -0.141 2.04e-2 9.4e-3 3.73e-2 0.898
@@ -210,14 +210,14 @@ H2Sg = H2Sg # H2S
 	-dw 2.1e-9
 # aqueous species
 H2O = OH- + H+
-	-analytic 293.29227 0.1360833 -10576.913 -123.73158 0 -6.996455e-5
 	-gamma 3.5 0
+	-analytic 293.29227 0.1360833 -10576.913 -123.73158 0 -6.996455e-5
 	-Vm -9.66 28.5 80 -22.9 1.89 0 1.09 0 0 1
 	-viscosity -2.26e-2 0.106 2.184e-2  -3.2e-3 0 0.4082 -1.634 # < 5 M Li,Na,KOH
 	-dw 5.27e-9 478 0.8695
 2 H2O = O2 + 4 H+ + 4 e-
-	-log_k -86.08
-	-delta_h 134.79 kcal
+	-log_k -86.06; -delta_h 138.43 kcal
+	-analytic -1e3 -0.322 -5897.7 416.82 0 -1.88e-5
 	-Vm 5.7889 6.3536 3.2528 -3.0417 -0.3943 # supcrt
 	-dw 2.35e-9
 2 H+ + 2 e- = H2
@@ -304,8 +304,8 @@ NO3- + 2 H+ + 2 e- = NO2- + H2O
 	-Vm 7 # Pray et al., 1952, IEC 44 1146
 	-dw 1.96e-9 -90 # Cadogan et al. 2014, JCED 59, 519
 NO3- + 10 H+ + 8 e- = NH4+ + 3 H2O
-	-log_k 119.077
-	-delta_h -187.055 kcal
+	  -log_k  119.077
+	  -delta_h -187.055	  kcal
 	-gamma 2.5 0
 	-Vm 5.35 2.345 3.72 -2.88 1.55 2.5 -4.54 217 2.344e-2 0.569
 	-viscosity 6.94e-2 -0.141 2.04e-2 9.4e-3 3.73e-2 0.898
@@ -320,11 +320,11 @@ NH4+ = NH3 + H+
 	-dw 2.28e-9
 #AmmH+ + SO4-2 = AmmHSO4-
 NH4+ + SO4-2 = NH4SO4-
-	-gamma 2.10 -0.0419
-	-log_k	1.212;	-delta_h 8.61 kJ
-	-Vm -8.78 0 -36.09 0 -8.60 0 87.62 0 -0.3123 0.1172
-	-viscosity 0 0.121 -8e-3 0.177 -8e-3 0.512 0.629
-	-dw 0.9e-9 100 2.1 2 0
+	-gamma 3.64 -4.75e-2
+	-log_k 1.276; -delta_h -3.24 kcal
+	-Vm 6.64 8.5 -5.84 -3.1 2 0 19.24 0 -7.84e-2 0.289
+	-viscosity 0.267 -0.207 9.75e-2 6.18e-2 1.99e-2 1.166 0.61
+	-dw 1.56e-9 498 25 0.5 0.684
 H3BO3 = H2BO3- + H+
 	-log_k -9.24
 	-delta_h 3.224 kcal
@@ -379,10 +379,11 @@ Ca+2 + CO3-2 + H+ = CaHCO3+
 	-Vm 3.19 .01 5.75 -2.78 .308 5.4
 	-dw 5.06e-10
 Ca+2 + SO4-2 = CaSO4
-	-log_k 2.25
-	-delta_h 1.325 kcal
-	-dw 4.71e-10
-	-Vm 2.791 -.9666 6.13 -2.739 -.001 # supcrt
+	-gamma 0 4.45e-2
+	-log_k 2.14; -delta_h 24.4
+	-analytical_expression 1.478 8.29e-3 -538.2
+	-vm 2.7 2 2 -3.7
+	-dw 4.71e-9
 Ca+2 + HSO4- = CaHSO4+
 	-log_k 1.08
 Ca+2 + PO4-3 = CaPO4-
@@ -419,19 +420,19 @@ Mg+2 + H+ + CO3-2 = MgHCO3+
 	-Vm 2.7171 -1.1469 6.2008 -2.7316 .5985 4 # supcrt
 	-dw 4.78e-10
 Mg+2 + SO4-2 = MgSO4
-	-gamma 0 0.2
-	-log_k 2.42; -delta_h 19 kJ
-	-analytical_expression 0 9.64e-3 -136 # mean salt gamma from Pitzer.dat and epsomite/hexahydrite/kieserite solubilities, 0 - 200 oC
-	-Vm 8.65 -10.21 29.58 -18.6 1.061
-	-viscosity 0.318 -5.4e-4 -3.42e-2 0.708 3.7e-3 0.696
+	-gamma 0 0.20
+	-log_k 2.42; -delta_h 19.0
+	-analytical_expression 0 9.64e-3 -136 # epsomite/hexahydrite/kieserite solubilities, 0 - 200 oC
+	-Vm 11.92 -27.758 29.752 -10.302 -0.1
+	-viscosity -0.799 1 2.2e-4 8.53e-2 -4.6e-3 1.35 -0.796
 	-dw 4.45e-10
 SO4-2 + MgSO4 = Mg(SO4)2-2
 	-gamma 7 0.047
-	-log_k 0.52; -delta_h -13.6 kJ
-	-analytical_expression 0 -1.51e-3 0 0 8.604e4 # mean salt gamma from Pitzer.dat and epsomite/hexahydrite/kieserite solubilities, 0 - 200 oC
-	-Vm -8.14 -62.2 -15.96 3.29 -3.01 0 150 0 0.153 3.79e-2
-	-viscosity -0.169 5e-4 -5.69e-2 0.11 2.03e-3 2.027 -1e-3
-	-dw 0.845e-9 -200 8 0 0.965
+	-log_k 0.52; -delta_h -13.6
+	-analytical_expression 0 -1.51e-3 0 0 8.604e4 # epsomite/hexahydrite/kieserite solubilities, 0 - 200 oC
+	-Vm 4.248 9.83 -7 -2.672 2 3.5 5 100 0.3359 9.518e-2
+	-viscosity 0.324 6.84e-2 -2.09e-2 0.104 6.19e-3 1.983 1e-3
+	-dw 1.11e-9 -500 3.5 0.5 0.731
 Mg+2 + PO4-3 = MgPO4-
 	-log_k 6.589
 	-delta_h 3.1 kcal
@@ -457,12 +458,19 @@ Na+ + HCO3- = NaHCO3
 	-viscosity -4e-2 -2.717 1.67e-5
 	-dw 6.73e-10
 Na+ + SO4-2 = NaSO4-
-	-gamma 5.5 0
-	-log_k 0.6; -delta_h -14.4 kJ
-	-analytical_expression 255.903 0.10057 0 -1.11138e2 -8.5983e5 # mirabilite/thenardite solubilities, 0 - 200 oC
-	-Vm 1.99 -10.78 21.88 -12.7 1.601 5 32.38 501 1.565e-2 0.2325
-	-viscosity 0.2 -5.93e-2 -4e-4 8.46e-3 1.78e-3 2.308 -0.208
-	-dw 1.13e-9 -23 8.5 0.392 0.521
+	-gamma 3.5 0.1072
+	-log_k 0.94; -delta_h 8.23
+	-analytical_expression -0.304 4.51e-3 -28.9 # mirabilite/thenardite solubilities, 0 - 200 oC
+	-Vm 8.523 -4.685 -8.61 0.106 2.7 25 3.634 13.4 3.738e-2 0.5476
+	-viscosity -1 0.33 0.128 1.143 7.7e-4 1.9e-2 -0.387
+	-dw 4e-10 -200 3.5 0.5 0.5
+2 Na+ + SO4-2 = Na2SO4
+	-gamma 0 8.85e-2
+	-log_k -2.37; -delta_h 82
+	-analytical_expression 15.432 -5.75e-3 -4796 # sulfates solubilities in NaCl
+	-Vm 9.405 -15.5 25 8.4 0.25
+	-viscosity -0.5 0.485 -1e-3 0.147 0 0.947 -0.175
+	-dw 0.8e-9
 Na+ + HPO4-2 = NaHPO4-
 	-log_k 0.29
 	-gamma 5.4 0
@@ -477,11 +485,11 @@ K+ + HCO3- = KHCO3
 	-viscosity 0.7 -1.289 9e-2
 K+ + SO4-2 = KSO4-
 	-gamma 5.4 0.19
-	-log_k 0.6; -delta_h -10.4 kJ
+	-log_k 1.18; -delta_h 3
 	-analytical_expression -3.0246 9.986e-3 0 0 1.093e5 # arcanite solubility, 0 - 200 oC
-	-Vm 13.48 -18.03 61.74 -19.6 2.046 5.4 -17.32 0 0.1522 1.919
-	-viscosity -1 1.06 1e-4 -0.464 3.78e-2 0.539 -0.69
-	-dw 0.9e-9 63 8.48 0 1.8
+	-Vm 3.443 5.04 13 -3.324 2.447 0 20 0 7.77e-3 0.3497
+	-viscosity 0.107 0.19 2.23e-2 -0.148 -4.91e-2 0.537 0.195
+	-dw 1.22e-9 100 25 0.5 2.5
 K+ + HPO4-2 = KHPO4-
 	-log_k 0.29
 	-gamma 5.4 0
@@ -501,9 +509,8 @@ Fe+2 + CO3-2 = FeCO3
 Fe+2 + HCO3- = FeHCO3+
 	-log_k 2
 Fe+2 + SO4-2 = FeSO4
-	-log_k 2.25
-	-delta_h 3.23 kcal
-	-Vm -13 0 123
+	-log_k 2.25; -delta_h 3.23 kcal
+	-Vm 5.8 6.5 3.7 -3 -0.09
 Fe+2 + HSO4- = FeHSO4+
 	-log_k 1.08
 Fe+2 + 2 HS- = Fe(HS)2
@@ -605,9 +612,9 @@ Mn+2 + HCO3- = MnHCO3+
 	-log_k 1.95
 	-gamma 5 0
 Mn+2 + SO4-2 = MnSO4
-	-log_k 2.25
-	-delta_h 3.37 kcal
-	-Vm -1.31 -1.83 62.3 -2.7
+	-gamma 0 -0.098
+	-log_k 1.408; -delta_h 21.55
+	-Vm 1.88 6.5 10 -3 0.1
 Mn+2 + 2 NO3- = Mn(NO3)2
 	-log_k 0.6
 	-delta_h -0.396 kcal
@@ -700,7 +707,8 @@ Ba+2 + HCO3- = BaHCO3+
 	-delta_h 5.56 kcal
 	-analytic -3.0938 0.013669
 Ba+2 + SO4-2 = BaSO4
-	-log_k 2.7
+	-log_k 3.457; -delta_h 26.15
+	-vm -6.25 24.66 -4.38 10.97 0.5
 Sr+2 + H2O = SrOH+ + H+
 	-log_k -13.29
 	-gamma 5 0
@@ -819,12 +827,13 @@ Zn+2 + 2 CO3-2 = Zn(CO3)2-2
 Zn+2 + HCO3- = ZnHCO3+
 	-log_k 2.1
 Zn+2 + SO4-2 = ZnSO4
-	-log_k 2.37
-	-delta_h 1.36 kcal
-	-Vm 2.51 0 18.8
+	-gamma 0 0.1
+	-log_k 2.26; -delta_h 16.15
+	-Vm 0.409 6.5 2 -3 0
 Zn+2 + 2 SO4-2 = Zn(SO4)2-2
-	-log_k 3.28
-	-Vm 10.9 0 -98.7 0 0 0 24 0 -0.236 1
+	-gamma 0.59 0.1
+	-log_k 1.15; -delta_h 17.52
+	-Vm 9.21 10.6 9 -3.2 3.8 25 0 100 -1e-3 0.256
 Zn+2 + Br- = ZnBr+
 	-log_k -0.58
 Zn+2 + 2 Br- = ZnBr2
@@ -870,12 +879,13 @@ Cd+2 + 2 CO3-2 = Cd(CO3)2-2
 Cd+2 + HCO3- = CdHCO3+
 	-log_k 1.5
 Cd+2 + SO4-2 = CdSO4
-	-log_k 2.46
-	-delta_h 1.08 kcal
-	-Vm 10.4 0 57.9
+	-gamma 0 0.1
+	-log_k 1.016; -delta_h 6.84
+	-Vm 2.11 6.5 10 -3 0.1
 Cd+2 + 2 SO4-2 = Cd(SO4)2-2
-	-log_k 3.5
-	-Vm -6.29 0 -93 0 9.5 7 0 0 0 1
+	-gamma 5.201 -0.1
+	-log_k 2.688; -delta_h 0.19
+	-Vm 9.14 10.6 -3.06 -3.2 3.8 7.44 1.27 0.32 -1e-3 2.5
 Cd+2 + Br- = CdBr+
 	-log_k 2.17
 	-delta_h -0.81 kcal
@@ -995,29 +1005,24 @@ Witherite
 	-Vm 46
 Gypsum
 	CaSO4:2H2O = Ca+2 + SO4-2 + 2 H2O
-	-log_k -4.58
-	-delta_h -0.109 kcal
-	-analytic 68.2401 0 -3221.51 -25.0627
-	-analytical_expression 93.7 5.99E-3 -4e3 -35.019 # better fits the appendix data of Appelo, 2015, AG 55, 62
-	-Vm 73.9 # 172.18 / 2.33 (Vm H2O = 13.9 cm3/mol)
+	-log_k -4.55; -delta_h -6.70
+	-analytical_expression 72.244 -1.474e-2 -4040 -23.7823 # fits the appendix data of Appelo, 2015, AG 55, 62
+	-Vm 73.9
 Anhydrite
 	CaSO4 = Ca+2 + SO4-2
-	-log_k -4.36
-	-delta_h -1.71 kcal
-	-analytic 84.9 0 -3135.12 -31.79 # 50 - 160oC, 1 - 1e3 atm, anhydrite dissolution, Blount and Dickson, 1973, Am. Mineral. 58, 323
+	log_k -4.25; -delta_h -22.4
+	-analytical_expression 5.725 -2.478e-2 -790.4 # 50 - 160oC, 1 - 1e3 atm, anhydrite dissolution, Blount and Dickson, 1973, Am. Mineral. 58, 323
 	-Vm 46.1 # 136.14 / 2.95
 Celestite
 	SrSO4 = Sr+2 + SO4-2
 	-log_k -6.63
 	-delta_h -4.037 kcal
-#	  -analytic	  -14805.9622	-2.4660924	 756968.533	 5436.3588	  -40553604.0
 	-analytic -7.14 6.11e-3 75 0 0 -1.79e-5 # Howell et al., 1992, JCED 37, 464
 	-Vm 46.4
 Barite
 	BaSO4 = Ba+2 + SO4-2
-	-log_k -9.97
-	-delta_h 6.35 kcal
-	-analytical_expression -282.43 -8.972e-2 5822 113.08 # Blount 1977; Templeton, 1960
+	-log_k -9.89; -delta_h 11.82
+	-analytical_expression -34.438 -3.316e-2 -1500 15.9485 # Blount 1977; Templeton, 1960
 	-Vm 52.9
 Arcanite
 	K2SO4 = SO4-2 + 2 K+
@@ -1027,12 +1032,14 @@ Arcanite
 	-Vm 65.5
 Mirabilite
 	Na2SO4:10H2O = SO4-2 + 2 Na+ + 10 H2O
-	-analytical_expression -301.9326 -0.16232 0 141.078 # ref. 3
+	-log_k -0.706; -delta_h 124
+	-analytical_expression -53.037 0.1242 4562 # ref. 3
 	Vm 216
 Thenardite
 	Na2SO4 = 2 Na+ + SO4-2
-	-analytical_expression 57.185 8.6024e-2 0 -30.8341 0 -7.6905e-5 # ref. 3
-	-Vm 52.9
+	-log_k 0.65; -delta_h -23.1
+	-analytical_expression 159.849 1.699e-2 -5000 -59.6073 # ref. 3
+	Vm 52.9
 Epsomite
 	MgSO4:7H2O = Mg+2 + SO4-2 + 7 H2O
 	log_k -1.74; -delta_h 10.57 kJ
@@ -1905,7 +1912,6 @@ Pyrolusite
 110 moles = 2e-3 * 6.98e-5 * (1 - sr_pl) * TIME
 200 SAVE moles * SOLN_VOL
   -end
-
 END
 # =============================================================================================
 #(a) means amorphous. (d) means disordered, or less crystalline.
@@ -1947,14 +1953,14 @@ END
 #   Av is the Debye-H�ckel limiting slope (DH_AV in PHREEQC basic).
 #   a0 is the ion-size parameter in the extended Debye-H�ckel equation:
 #	f(I^0.5) = I^0.5 / (1 + a0 * DH_B * I^0.5),
-#	a0 = -gamma	  x for cations, = 0 for anions.
+#	a0 = -gamma	  x for cations, = 0 for anions (or fitted).
 # For details, consult ref. 1 and subroutine calc_vm(tc, pa) in prep.cpp.
 # =============================================================================================
 # The viscosity is calculated with a (modified) Jones-Dole equation:
 #    viscos / viscos_0 = 1 + A * Sum(0.5 z_i m_i) + fan * Sum(B_i m_i + D_i m_i n_i)
 # Parameters are for calculating the B and D terms:
-#    -viscosity 9.35e-2 -8.31e-2 2.487e-2 4.49e-4 2.01e-2 1.570    0
-#    #	   b0	  b1	  b2	 d1	  d2	 d3	tan
+#    -viscosity 9.35e-2 -8.31e-2 2.487e-2 4.49e-4 2.01e-2 1.570 0
+#    #	        b0      b1	    b2	   d1	  d2	d3  tan
 #    z_i is absolute charge number, m_i is molality of i
 #    B_i = b0 + b1 exp(-b2 * tc)
 #    fan = (2 - tan V_i / V_Cl-), corrects for the volume of anions and neutral species
diff --git a/phreeqc_rates.dat b/phreeqc_rates.dat
index 47cd6072..620eba40 100644
--- a/phreeqc_rates.dat
+++ b/phreeqc_rates.dat
@@ -4,7 +4,7 @@
 
 SOLUTION_MASTER_SPECIES
 #
-#element  species	 alk	gfw_formula	element_gfw
+#element    species alk gfw_formula     element_gfw
 #
 H           H+      -1  H               1.008
 H(0)        H2      0   H
@@ -40,7 +40,7 @@ N(+5)       NO3-    0   N
 N(+3)       NO2-    0   N
 N(0)        N2      0   N
 N(-3)       NH4+    0   N               14.0067
-#Amm         AmmH+   0   AmmH           17.031
+#Amm        AmmH+   0   AmmH            17.031
 B           H3BO3   0   B               10.81
 P           PO4-3   2   P               30.9738
 F           F-      0   F               18.9984
@@ -66,7 +66,7 @@ H+ = H+
 	-dw 9.31e-9 838 6.96 -2.285 0.206 24.01 0
 #	   Dw(25 C) dw_T a    a2    visc  a3    a_v_dif
 # Dw(TK) = 9.31e-9 * exp(838 / TK - 838 / 298.15) * viscos_0_25 / viscos_0_tc
-# a = DH ion size, a2 = exponent, visc = viscosity exponent, a3(H+) = 24.01 = new dw calculation from A.D. 2024, a_v_dif = exponent in (viscos_0_tc / viscos)^a_v_dif for tracer diffusion.
+# a = DH ion size (= 3.5 - 25), a2 = exponent (= 0 2.5), visc = viscosity exponent (= 0 2.5), a3 = switch [a3(H+) = 24.01 = new dw calculation from A.D. 2024], a_v_dif = exponent in (viscos_0_tc / viscos)^a_v_dif for tracer diffusion.
 
 # For SC, Dw(TK) *=  (viscos_0_tc / viscos)^visc (visc = 0.206 for H+)
 # a3 > 5 or a3 = 0 or not defined ? ka = DH_B * a * (1 + (vm - v0))^a2 * mu^0.5, in Onsager-Falkenhagen eqn. (For H+, the reference ion, vm = v0 = 0, a *= (1 + mu)^a2.)
@@ -76,7 +76,7 @@ H+ = H+
 # If a_v_dif <> 0, Dw(TK) *= (viscos_0_tc / viscos)^a_v_dif in TRANSPORT.
 e- = e-
 H2O = H2O
-	-dw 2.299e-9 -249 # Holz et al., Phys. Chem. Chem. Phys., 2000, 2, 4740.
+	-dw 2.299e-9 -249 # Holz et al., Phys. Chem. Chem. Phys., 2000, 2, 4740. 
 # H2O + 0.01e- = H2O-0.01; -log_k -9 # aids convergence
 Li+ = Li+
 	-gamma 6 0 # The apparent volume parameters are defined in ref. 1 & 2
@@ -143,20 +143,20 @@ CO3-2 = CO3-2
 	-viscosity -0.5 0.6521 5.44e-3 1.06e-3 -2.18e-2 1.208 -2.147
 	-dw 0.955e-9 -103 2.246 7.13e-2 0.3686
 SO4-2 = SO4-2
-	-gamma 5 -0.04
-	-Vm -7.77 43.17 176 -51.45 3.794 0 42.99 -541 -0.145 0.45 # with analytical_expressions for log K of NaSO4-, KSO4- & MgSO4, 0 - 200 oC
-	-viscosity -0.3 0.501 2.57e-3 0.195 3.14e-2 2.015 0.605
-	-dw 1.07e-9 -114 17 6.02e-2 4.94e-2
+	-gamma 5.0 -0.04
+	-Vm 5.36 10.69 33.566 -15.03 4.2582 25 0.341 153.8 1.089e-2 0.9224 # with Na2SO4 & better calculation of sulfates' solubilities in NaCl
+	-viscosity -0.5 0.521 4.2e-4 9.78e-3 1.24e-2 2.5 -4.94e-2
+	-dw 1.07e-9 -77.4 10.14 0.5 0.5549
 NO3- = NO3-
 	-gamma 3 0
 	-Vm 6.32 6.78 0 -3.06 0.346 0 0.93 0 -0.012 1
 	-viscosity 8.37e-2 -0.458 1.54e-2 0.34 1.79e-2 5.02e-2 0.7381
 	-dw 1.9e-9 104 1.11
-# AmmH+ = AmmH+
-	# -gamma 2.5 0
-	# -Vm 5.35 2.345 3.72 -2.88 1.55 2.5 -4.54 217 2.344e-2 0.569
-	# -viscosity 6.94e-2 -0.141 2.04e-2 9.4e-3 3.73e-2 0.898
-	# -dw 1.98e-9 203 1.47 2.644 6.81e-2
+#AmmH+ = AmmH+
+#	-gamma 2.5 0
+#	-Vm 5.35 2.345 3.72 -2.88 1.55 2.5 -4.54 217 2.344e-2 0.569
+#	-viscosity 6.94e-2 -0.141 2.04e-2 9.4e-3 3.73e-2 0.898
+#	-dw 1.98e-9 203 1.47 2.644 6.81e-2
 H3BO3 = H3BO3
 	-Vm 7.0643 8.8547 3.5844 -3.1451 -0.2 # supcrt
 	-dw 1.1e-9
@@ -206,14 +206,14 @@ H2Sg = H2Sg # H2S
 	-dw 2.1e-9
 # aqueous species
 H2O = OH- + H+
-	-analytic 293.29227 0.1360833 -10576.913 -123.73158 0 -6.996455e-5
 	-gamma 3.5 0
+	-analytic 293.29227 0.1360833 -10576.913 -123.73158 0 -6.996455e-5
 	-Vm -9.66 28.5 80 -22.9 1.89 0 1.09 0 0 1
 	-viscosity -2.26e-2 0.106 2.184e-2  -3.2e-3 0 0.4082 -1.634 # < 5 M Li,Na,KOH
 	-dw 5.27e-9 478 0.8695
 2 H2O = O2 + 4 H+ + 4 e-
-	-log_k -86.08
-	-delta_h 134.79 kcal
+	-log_k -86.06; -delta_h 138.43 kcal
+	-analytic -1e3 -0.322 -5897.7 416.82 0 -1.88e-5
 	-Vm 5.7889 6.3536 3.2528 -3.0417 -0.3943 # supcrt
 	-dw 2.35e-9
 2 H+ + 2 e- = H2
@@ -300,8 +300,8 @@ NO3- + 2 H+ + 2 e- = NO2- + H2O
 	-Vm 7 # Pray et al., 1952, IEC 44 1146
 	-dw 1.96e-9 -90 # Cadogan et al. 2014, JCED 59, 519
 NO3- + 10 H+ + 8 e- = NH4+ + 3 H2O
-	-log_k 119.077
-	-delta_h -187.055 kcal
+	  -log_k  119.077
+	  -delta_h -187.055	  kcal
 	-gamma 2.5 0
 	-Vm 5.35 2.345 3.72 -2.88 1.55 2.5 -4.54 217 2.344e-2 0.569
 	-viscosity 6.94e-2 -0.141 2.04e-2 9.4e-3 3.73e-2 0.898
@@ -316,11 +316,11 @@ NH4+ = NH3 + H+
 	-dw 2.28e-9
 #AmmH+ + SO4-2 = AmmHSO4-
 NH4+ + SO4-2 = NH4SO4-
-	-gamma 2.10 -0.0419
-	-log_k	1.212;	-delta_h 8.61 kJ
-	-Vm -8.78 0 -36.09 0 -8.60 0 87.62 0 -0.3123 0.1172
-	-viscosity 0 0.121 -8e-3 0.177 -8e-3 0.512 0.629
-	-dw 0.9e-9 100 2.1 2 0
+	-gamma 3.64 -4.75e-2
+	-log_k 1.276; -delta_h -3.24 kcal
+	-Vm 6.64 8.5 -5.84 -3.1 2 0 19.24 0 -7.84e-2 0.289
+	-viscosity 0.267 -0.207 9.75e-2 6.18e-2 1.99e-2 1.166 0.61
+	-dw 1.56e-9 498 25 0.5 0.684
 H3BO3 = H2BO3- + H+
 	-log_k -9.24
 	-delta_h 3.224 kcal
@@ -375,10 +375,11 @@ Ca+2 + CO3-2 + H+ = CaHCO3+
 	-Vm 3.19 .01 5.75 -2.78 .308 5.4
 	-dw 5.06e-10
 Ca+2 + SO4-2 = CaSO4
-	-log_k 2.25
-	-delta_h 1.325 kcal
-	-dw 4.71e-10
-	-Vm 2.791 -.9666 6.13 -2.739 -.001 # supcrt
+	-gamma 0 4.45e-2
+	-log_k 2.14; -delta_h 24.4
+	-analytical_expression 1.478 8.29e-3 -538.2
+	-vm 2.7 2 2 -3.7
+	-dw 4.71e-9
 Ca+2 + HSO4- = CaHSO4+
 	-log_k 1.08
 Ca+2 + PO4-3 = CaPO4-
@@ -415,19 +416,19 @@ Mg+2 + H+ + CO3-2 = MgHCO3+
 	-Vm 2.7171 -1.1469 6.2008 -2.7316 .5985 4 # supcrt
 	-dw 4.78e-10
 Mg+2 + SO4-2 = MgSO4
-	-gamma 0 0.2
-	-log_k 2.42; -delta_h 19 kJ
-	-analytical_expression 0 9.64e-3 -136 # mean salt gamma from Pitzer.dat and epsomite/hexahydrite/kieserite solubilities, 0 - 200 oC
-	-Vm 8.65 -10.21 29.58 -18.6 1.061
-	-viscosity 0.318 -5.4e-4 -3.42e-2 0.708 3.7e-3 0.696
+	-gamma 0 0.20
+	-log_k 2.42; -delta_h 19.0
+	-analytical_expression 0 9.64e-3 -136 # epsomite/hexahydrite/kieserite solubilities, 0 - 200 oC
+	-Vm 11.92 -27.758 29.752 -10.302 -0.1
+	-viscosity -0.799 1 2.2e-4 8.53e-2 -4.6e-3 1.35 -0.796
 	-dw 4.45e-10
 SO4-2 + MgSO4 = Mg(SO4)2-2
 	-gamma 7 0.047
-	-log_k 0.52; -delta_h -13.6 kJ
-	-analytical_expression 0 -1.51e-3 0 0 8.604e4 # mean salt gamma from Pitzer.dat and epsomite/hexahydrite/kieserite solubilities, 0 - 200 oC
-	-Vm -8.14 -62.2 -15.96 3.29 -3.01 0 150 0 0.153 3.79e-2
-	-viscosity -0.169 5e-4 -5.69e-2 0.11 2.03e-3 2.027 -1e-3
-	-dw 0.845e-9 -200 8 0 0.965
+	-log_k 0.52; -delta_h -13.6
+	-analytical_expression 0 -1.51e-3 0 0 8.604e4 # epsomite/hexahydrite/kieserite solubilities, 0 - 200 oC
+	-Vm 4.248 9.83 -7 -2.672 2 3.5 5 100 0.3359 9.518e-2
+	-viscosity 0.324 6.84e-2 -2.09e-2 0.104 6.19e-3 1.983 1e-3
+	-dw 1.11e-9 -500 3.5 0.5 0.731
 Mg+2 + PO4-3 = MgPO4-
 	-log_k 6.589
 	-delta_h 3.1 kcal
@@ -453,12 +454,19 @@ Na+ + HCO3- = NaHCO3
 	-viscosity -4e-2 -2.717 1.67e-5
 	-dw 6.73e-10
 Na+ + SO4-2 = NaSO4-
-	-gamma 5.5 0
-	-log_k 0.6; -delta_h -14.4 kJ
-	-analytical_expression 255.903 0.10057 0 -1.11138e2 -8.5983e5 # mirabilite/thenardite solubilities, 0 - 200 oC
-	-Vm 1.99 -10.78 21.88 -12.7 1.601 5 32.38 501 1.565e-2 0.2325
-	-viscosity 0.2 -5.93e-2 -4e-4 8.46e-3 1.78e-3 2.308 -0.208
-	-dw 1.13e-9 -23 8.5 0.392 0.521
+	-gamma 3.5 0.1072
+	-log_k 0.94; -delta_h 8.23
+	-analytical_expression -0.304 4.51e-3 -28.9 # mirabilite/thenardite solubilities, 0 - 200 oC
+	-Vm 8.523 -4.685 -8.61 0.106 2.7 25 3.634 13.4 3.738e-2 0.5476
+	-viscosity -1 0.33 0.128 1.143 7.7e-4 1.9e-2 -0.387
+	-dw 4e-10 -200 3.5 0.5 0.5
+2 Na+ + SO4-2 = Na2SO4
+	-gamma 0 8.85e-2
+	-log_k -2.37; -delta_h 82
+	-analytical_expression 15.432 -5.75e-3 -4796 # sulfates solubilities in NaCl
+	-Vm 9.405 -15.5 25 8.4 0.25
+	-viscosity -0.5 0.485 -1e-3 0.147 0 0.947 -0.175
+	-dw 0.8e-9
 Na+ + HPO4-2 = NaHPO4-
 	-log_k 0.29
 	-gamma 5.4 0
@@ -473,11 +481,11 @@ K+ + HCO3- = KHCO3
 	-viscosity 0.7 -1.289 9e-2
 K+ + SO4-2 = KSO4-
 	-gamma 5.4 0.19
-	-log_k 0.6; -delta_h -10.4 kJ
+	-log_k 1.18; -delta_h 3
 	-analytical_expression -3.0246 9.986e-3 0 0 1.093e5 # arcanite solubility, 0 - 200 oC
-	-Vm 13.48 -18.03 61.74 -19.6 2.046 5.4 -17.32 0 0.1522 1.919
-	-viscosity -1 1.06 1e-4 -0.464 3.78e-2 0.539 -0.69
-	-dw 0.9e-9 63 8.48 0 1.8
+	-Vm 3.443 5.04 13 -3.324 2.447 0 20 0 7.77e-3 0.3497
+	-viscosity 0.107 0.19 2.23e-2 -0.148 -4.91e-2 0.537 0.195
+	-dw 1.22e-9 100 25 0.5 2.5
 K+ + HPO4-2 = KHPO4-
 	-log_k 0.29
 	-gamma 5.4 0
@@ -497,9 +505,8 @@ Fe+2 + CO3-2 = FeCO3
 Fe+2 + HCO3- = FeHCO3+
 	-log_k 2
 Fe+2 + SO4-2 = FeSO4
-	-log_k 2.25
-	-delta_h 3.23 kcal
-	-Vm -13 0 123
+	-log_k 2.25; -delta_h 3.23 kcal
+	-Vm 5.8 6.5 3.7 -3 -0.09
 Fe+2 + HSO4- = FeHSO4+
 	-log_k 1.08
 Fe+2 + 2 HS- = Fe(HS)2
@@ -601,9 +608,9 @@ Mn+2 + HCO3- = MnHCO3+
 	-log_k 1.95
 	-gamma 5 0
 Mn+2 + SO4-2 = MnSO4
-	-log_k 2.25
-	-delta_h 3.37 kcal
-	-Vm -1.31 -1.83 62.3 -2.7
+	-gamma 0 -0.098
+	-log_k 1.408; -delta_h 21.55
+	-Vm 1.88 6.5 10 -3 0.1
 Mn+2 + 2 NO3- = Mn(NO3)2
 	-log_k 0.6
 	-delta_h -0.396 kcal
@@ -696,7 +703,8 @@ Ba+2 + HCO3- = BaHCO3+
 	-delta_h 5.56 kcal
 	-analytic -3.0938 0.013669
 Ba+2 + SO4-2 = BaSO4
-	-log_k 2.7
+	-log_k 3.457; -delta_h 26.15
+	-vm -6.25 24.66 -4.38 10.97 0.5
 Sr+2 + H2O = SrOH+ + H+
 	-log_k -13.29
 	-gamma 5 0
@@ -815,12 +823,13 @@ Zn+2 + 2 CO3-2 = Zn(CO3)2-2
 Zn+2 + HCO3- = ZnHCO3+
 	-log_k 2.1
 Zn+2 + SO4-2 = ZnSO4
-	-log_k 2.37
-	-delta_h 1.36 kcal
-	-Vm 2.51 0 18.8
+	-gamma 0 0.1
+	-log_k 2.26; -delta_h 16.15
+	-Vm 0.409 6.5 2 -3 0
 Zn+2 + 2 SO4-2 = Zn(SO4)2-2
-	-log_k 3.28
-	-Vm 10.9 0 -98.7 0 0 0 24 0 -0.236 1
+	-gamma 0.59 0.1
+	-log_k 1.15; -delta_h 17.52
+	-Vm 9.21 10.6 9 -3.2 3.8 25 0 100 -1e-3 0.256
 Zn+2 + Br- = ZnBr+
 	-log_k -0.58
 Zn+2 + 2 Br- = ZnBr2
@@ -866,12 +875,13 @@ Cd+2 + 2 CO3-2 = Cd(CO3)2-2
 Cd+2 + HCO3- = CdHCO3+
 	-log_k 1.5
 Cd+2 + SO4-2 = CdSO4
-	-log_k 2.46
-	-delta_h 1.08 kcal
-	-Vm 10.4 0 57.9
+	-gamma 0 0.1
+	-log_k 1.016; -delta_h 6.84
+	-Vm 2.11 6.5 10 -3 0.1
 Cd+2 + 2 SO4-2 = Cd(SO4)2-2
-	-log_k 3.5
-	-Vm -6.29 0 -93 0 9.5 7 0 0 0 1
+	-gamma 5.201 -0.1
+	-log_k 2.688; -delta_h 0.19
+	-Vm 9.14 10.6 -3.06 -3.2 3.8 7.44 1.27 0.32 -1e-3 2.5
 Cd+2 + Br- = CdBr+
 	-log_k 2.17
 	-delta_h -0.81 kcal
@@ -991,29 +1001,24 @@ Witherite
 	-Vm 46
 Gypsum
 	CaSO4:2H2O = Ca+2 + SO4-2 + 2 H2O
-	-log_k -4.58
-	-delta_h -0.109 kcal
-	-analytic 68.2401 0 -3221.51 -25.0627
-	-analytical_expression 93.7 5.99E-3 -4e3 -35.019 # better fits the appendix data of Appelo, 2015, AG 55, 62
-	-Vm 73.9 # 172.18 / 2.33 (Vm H2O = 13.9 cm3/mol)
+	-log_k -4.55; -delta_h -6.70
+	-analytical_expression 72.244 -1.474e-2 -4040 -23.7823 # fits the appendix data of Appelo, 2015, AG 55, 62
+	-Vm 73.9
 Anhydrite
 	CaSO4 = Ca+2 + SO4-2
-	-log_k -4.36
-	-delta_h -1.71 kcal
-	-analytic 84.9 0 -3135.12 -31.79 # 50 - 160oC, 1 - 1e3 atm, anhydrite dissolution, Blount and Dickson, 1973, Am. Mineral. 58, 323
+	log_k -4.25; -delta_h -22.4
+	-analytical_expression 5.725 -2.478e-2 -790.4 # 50 - 160oC, 1 - 1e3 atm, anhydrite dissolution, Blount and Dickson, 1973, Am. Mineral. 58, 323
 	-Vm 46.1 # 136.14 / 2.95
 Celestite
 	SrSO4 = Sr+2 + SO4-2
 	-log_k -6.63
 	-delta_h -4.037 kcal
-#	  -analytic	  -14805.9622	-2.4660924	 756968.533	 5436.3588	  -40553604.0
 	-analytic -7.14 6.11e-3 75 0 0 -1.79e-5 # Howell et al., 1992, JCED 37, 464
 	-Vm 46.4
 Barite
 	BaSO4 = Ba+2 + SO4-2
-	-log_k -9.97
-	-delta_h 6.35 kcal
-	-analytical_expression -282.43 -8.972e-2 5822 113.08 # Blount 1977; Templeton, 1960
+	-log_k -9.89; -delta_h 11.82
+	-analytical_expression -34.438 -3.316e-2 -1500 15.9485 # Blount 1977; Templeton, 1960
 	-Vm 52.9
 Arcanite
 	K2SO4 = SO4-2 + 2 K+
@@ -1023,12 +1028,14 @@ Arcanite
 	-Vm 65.5
 Mirabilite
 	Na2SO4:10H2O = SO4-2 + 2 Na+ + 10 H2O
-	-analytical_expression -301.9326 -0.16232 0 141.078 # ref. 3
+	-log_k -0.706; -delta_h 124
+	-analytical_expression -53.037 0.1242 4562 # ref. 3
 	Vm 216
 Thenardite
 	Na2SO4 = 2 Na+ + SO4-2
-	-analytical_expression 57.185 8.6024e-2 0 -30.8341 0 -7.6905e-5 # ref. 3
-	-Vm 52.9
+	-log_k 0.65; -delta_h -23.1
+	-analytical_expression 159.849 1.699e-2 -5000 -59.6073 # ref. 3
+	Vm 52.9
 Epsomite
 	MgSO4:7H2O = Mg+2 + SO4-2 + 7 H2O
 	log_k -1.74; -delta_h 10.57 kJ
@@ -1240,7 +1247,7 @@ CH4(g)
 #Amm(g)
 #	Amm = Amm
 NH3(g)
-	NH3 = NH3
+	NH3 = NH3	
 	-log_k 1.7966
 	-analytic -18.758 3.367e-4 2.5113e3 4.8619 39.192
 	-T_c 405.6; -P_c 111.3; -Omega 0.25
@@ -3133,14 +3140,14 @@ Wollastonite    -6.97   700             56      0.4     0       0
 #   Av is the Debye-H�ckel limiting slope (DH_AV in PHREEQC basic).
 #   a0 is the ion-size parameter in the extended Debye-H�ckel equation:
 #	f(I^0.5) = I^0.5 / (1 + a0 * DH_B * I^0.5),
-#	a0 = -gamma	  x for cations, = 0 for anions.
+#	a0 = -gamma	  x for cations, = 0 for anions (or fitted).
 # For details, consult ref. 1 and subroutine calc_vm(tc, pa) in prep.cpp.
 # =============================================================================================
 # The viscosity is calculated with a (modified) Jones-Dole equation:
 #    viscos / viscos_0 = 1 + A * Sum(0.5 z_i m_i) + fan * Sum(B_i m_i + D_i m_i n_i)
 # Parameters are for calculating the B and D terms:
-#    -viscosity 9.35e-2 -8.31e-2 2.487e-2 4.49e-4 2.01e-2 1.570    0
-#    #	   b0	  b1	  b2	 d1	  d2	 d3	tan
+#    -viscosity 9.35e-2 -8.31e-2 2.487e-2 4.49e-4 2.01e-2 1.570 0
+#    #	        b0      b1	    b2	   d1	  d2	d3  tan
 #    z_i is absolute charge number, m_i is molality of i
 #    B_i = b0 + b1 exp(-b2 * tc)
 #    fan = (2 - tan V_i / V_Cl-), corrects for the volume of anions and neutral species

From c36b70aa4a88216baa3cdcd9303b2a65a43b0310 Mon Sep 17 00:00:00 2001
From: "github-actions[bot]"
 <41898282+github-actions[bot]@users.noreply.github.com>
Date: Wed, 10 Sep 2025 22:44:27 +0000
Subject: [PATCH 380/384] Squashed 'phreeqc3-doc/' changes from
 05a4c62f..d76f816a

d76f816a Merge pull request #96 from dlparkhurst/mix_error
5ce8cb55 Tony's fit of sulfate solubilities for phreeqc.dat, pitzer.dat, phreeqc_rates.dat
1f54041a Note on isotopes for PhreeqcRM.
f0851e90 changed map to set to mix from largest mixing fraction to smallest

git-subtree-dir: phreeqc3-doc
git-subtree-split: d76f816aedab530a361a63c26a02b453eadf01a2
---
 RELEASE.TXT | 31 +++++++++++++++++++++++++++++++
 1 file changed, 31 insertions(+)

diff --git a/RELEASE.TXT b/RELEASE.TXT
index cec40ef3..b81cd9d2 100644
--- a/RELEASE.TXT
+++ b/RELEASE.TXT
@@ -1,4 +1,35 @@
 Version @PHREEQC_VER@: @PHREEQC_DATE@
+	-----------------
+	August 23, 2025
+	-----------------
+	PHREEQC: Sulfate solubilities refit for phreeqc.dat, Amm.dat, and phreeqc_rates.dat.
+	
+	-----------------
+	August 5, 2025
+	-----------------
+	PHREEQC:  Added two options to SIT parameters: -EPSILON1 and -EPSILON2. The
+	total epsilon parameter for a pair of ions is calculated as 
+	epsilon + epsilon1*I + epsilon2*log10(I), where I is ionic strength.
+	
+	-----------------
+	July 24, 2025
+	-----------------
+	PhreeqcRM:  Isotopes were not included in the list of species generated by FindComponents. 
+	Added a calculation necessary to produce the correct list including isotopic species.
+	
+	-----------------
+	April 22, 2025
+	-----------------
+	PhreeqcRM:  Fixed test case AdvectBMI_py.py. The test case was incorrect and
+	did not advect calcium through the column. Replaced the concentration pointer
+	with explicit calls to get_value("Concentration", c) and set_value("Concentration", c)
+	to correct the problem. 
+	
+	-----------------
+	April 22, 2025
+	-----------------
+	PHREEQC:  Fixed MIX to allow negative mixing fractions.
+
 	-----------------
 	March 11, 2025
 	-----------------

From 73b69d87c515ade04778cd6806e3d659f8a97e4e Mon Sep 17 00:00:00 2001
From: "github-actions[bot]"
 <41898282+github-actions[bot]@users.noreply.github.com>
Date: Wed, 10 Sep 2025 22:44:28 +0000
Subject: [PATCH 381/384] Squashed 'phreeqc3-examples/' changes from
 6baa6075..4d186387

4d186387 Update ctest.regression.cmake output for PR #96 (Mix error fix)

git-subtree-dir: phreeqc3-examples
git-subtree-split: 4d1863871ab50aaf1b85ad88dc5a2a43f2ea8557
---
 ex1.out     |   316 +-
 ex10.out    |    26 +-
 ex11.out    |    20 +-
 ex11trn.sel |   186 +-
 ex12.sel    |   120 +-
 ex12a.sel   |   198 +-
 ex13a.out   |    36 +-
 ex13ac.out  |    36 +-
 ex13b.out   |    36 +-
 ex13c.out   |    36 +-
 ex14.out    |   688 ++--
 ex14.sel    |   402 +-
 ex15.sel    |     2 +-
 ex16.out    |   148 +-
 ex17b.out   |    18 +-
 ex18.out    |   414 ++-
 ex2.out     |  4080 ++++++++++----------
 ex2.sel     |   102 +-
 ex20a.out   |    84 +-
 ex20b.out   | 10068 +++++++++++++++++++++++++-------------------------
 ex21.out    |   142 +-
 ex22.out    |  3034 +++++++--------
 ex3.out     |   658 ++--
 ex4.out     |   290 +-
 ex5.out     |  1158 +++---
 ex5.sel     |    12 +-
 ex6.out     |   372 +-
 ex6A-B.sel  |    24 +-
 ex7.out     |   104 +-
 ex8.out     |   795 ++--
 ex8.sel     |    52 +-
 ex9.out     |    94 +-
 32 files changed, 11917 insertions(+), 11834 deletions(-)

diff --git a/ex1.out b/ex1.out
index a3d54813..576651ca 100644
--- a/ex1.out
+++ b/ex1.out
@@ -113,7 +113,7 @@ Initial solution 1.	SEAWATER FROM NORDSTROM AND OTHERS (1979)
 	N(-3)             1.724e-06   1.724e-06
 	N(5)              4.847e-06   4.847e-06
 	Na                4.854e-01   4.854e-01
-	O(0)              4.381e-04   4.381e-04  Equilibrium with O2(g)
+	O(0)              4.378e-04   4.378e-04  Equilibrium with O2(g)
 	S(6)              2.926e-02   2.926e-02
 	Si                7.382e-05   7.382e-05
 	U                 1.437e-08   1.437e-08
@@ -122,210 +122,212 @@ Initial solution 1.	SEAWATER FROM NORDSTROM AND OTHERS (1979)
 
                                        pH  =   8.220    
                                        pe  =   8.451    
-      Specific Conductance (µS/cm,  25°C)  = 52856
-                          Density (g/cm³)  =   1.02328
-                               Volume (L)  =   1.01278
-                        Viscosity (mPa s)  =   0.96030
+      Specific Conductance (µS/cm,  25°C)  = 52941
+                          Density (g/cm³)  =   1.02326
+                               Volume (L)  =   1.01280
+                        Viscosity (mPa s)  =   0.95735
                         Activity of water  =   0.981
-                 Ionic strength (mol/kgw)  =   6.704e-01
+                 Ionic strength (mol/kgw)  =   6.736e-01
                        Mass of water (kg)  =   1.000e+00
-                    Total carbon (mol/kg)  =   2.238e-03
-                       Total CO2 (mol/kg)  =   2.238e-03
+                    Total carbon (mol/kg)  =   2.240e-03
+                       Total CO2 (mol/kg)  =   2.240e-03
                          Temperature (°C)  =  25.00
                   Electrical balance (eq)  =   7.936e-04
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.07
                                Iterations  =   7
                                   Total H  = 1.110148e+02
-                                  Total O  = 5.563071e+01
+                                  Total O  = 5.563072e+01
 
 ---------------------------------Redox couples---------------------------------
 
 	Redox couple             pe  Eh (volts)
 
-	N(-3)/N(5)           4.6753      0.2766
-	O(-2)/O(0)          12.4061      0.7339
+	N(-3)/N(5)           4.6758      0.2766
+	O(-2)/O(0)          12.4018      0.7336
 
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
    Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
-   OH-             2.703e-06   1.647e-06    -5.568    -5.783    -0.215     -2.63
-   H+              7.981e-09   6.026e-09    -8.098    -8.220    -0.122      0.00
-   H2O             5.551e+01   9.806e-01     1.744    -0.008     0.000     18.07
-C(4)          2.238e-03
-   HCO3-           1.541e-03   1.041e-03    -2.812    -2.983    -0.170     25.99
-   MgHCO3+         2.782e-04   1.751e-04    -3.556    -3.757    -0.201      5.82
-   NaHCO3          2.252e-04   3.066e-04    -3.647    -3.513     0.134     31.73
-   MgCO3           9.523e-05   1.111e-04    -4.021    -3.954     0.067    -17.09
-   CO3-2           3.888e-05   8.103e-06    -4.410    -5.091    -0.681     -0.52
-   CaCO3           2.908e-05   3.393e-05    -4.536    -4.469     0.067    -14.60
-   CaHCO3+         1.446e-05   1.001e-05    -4.840    -5.000    -0.160      9.96
-   CO2             1.299e-05   1.438e-05    -4.886    -4.842     0.044     34.43
-   KHCO3           2.969e-06   3.013e-06    -5.527    -5.521     0.006     41.03
-   UO2(CO3)3-4     1.259e-08   1.169e-10    -7.900    -9.932    -2.032     (0)  
-   UO2(CO3)2-2     1.767e-09   5.484e-10    -8.753    -9.261    -0.508     (0)  
-   MnCO3           2.690e-10   3.139e-10    -9.570    -9.503     0.067     (0)  
-   MnHCO3+         6.820e-11   4.526e-11   -10.166   -10.344    -0.178     (0)  
-   UO2CO3          7.086e-12   8.269e-12   -11.150   -11.083     0.067     (0)  
-   (CO2)2          3.254e-12   3.797e-12   -11.488   -11.421     0.067     68.87
-   FeCO3           1.866e-20   2.177e-20   -19.729   -19.662     0.067     (0)  
-   FeHCO3+         1.562e-20   1.166e-20   -19.806   -19.933    -0.127     (0)  
+   OH-             2.705e-06   1.647e-06    -5.568    -5.783    -0.215     -2.63
+   H+              7.983e-09   6.026e-09    -8.098    -8.220    -0.122      0.00
+   H2O             5.551e+01   9.806e-01     1.744    -0.009     0.000     18.07
+C(4)          2.240e-03
+   HCO3-           1.549e-03   1.046e-03    -2.810    -2.980    -0.170     25.99
+   MgHCO3+         2.720e-04   1.711e-04    -3.565    -3.767    -0.201      5.82
+   NaHCO3          2.281e-04   3.111e-04    -3.642    -3.507     0.135     31.73
+   MgCO3           9.298e-05   1.086e-04    -4.032    -3.964     0.067    -17.09
+   CO3-2           3.913e-05   8.141e-06    -4.408    -5.089    -0.682     -0.51
+   CaCO3           2.897e-05   3.383e-05    -4.538    -4.471     0.067    -14.60
+   CaHCO3+         1.442e-05   9.980e-06    -4.841    -5.001    -0.160      9.96
+   CO2             1.305e-05   1.445e-05    -4.885    -4.840     0.044     34.43
+   KHCO3           2.966e-06   3.009e-06    -5.528    -5.522     0.006     41.03
+   UO2(CO3)3-4     1.259e-08   1.177e-10    -7.900    -9.929    -2.029     (0)  
+   UO2(CO3)2-2     1.768e-09   5.496e-10    -8.753    -9.260    -0.507     (0)  
+   MnCO3           2.768e-10   3.232e-10    -9.558    -9.491     0.067     (0)  
+   MnHCO3+         7.025e-11   4.660e-11   -10.153   -10.332    -0.178     (0)  
+   UO2CO3          7.063e-12   8.248e-12   -11.151   -11.084     0.067     (0)  
+   (CO2)2          3.283e-12   3.834e-12   -11.484   -11.416     0.067     68.87
+   FeCO3           1.893e-20   2.211e-20   -19.723   -19.655     0.067     (0)  
+   FeHCO3+         1.586e-20   1.184e-20   -19.800   -19.927    -0.127     (0)  
 Ca            1.066e-02
-   Ca+2            9.964e-03   2.493e-03    -2.002    -2.603    -0.602    -16.70
-   CaSO4           6.537e-04   7.628e-04    -3.185    -3.118     0.067      7.50
-   CaCO3           2.908e-05   3.393e-05    -4.536    -4.469     0.067    -14.60
-   CaHCO3+         1.446e-05   1.001e-05    -4.840    -5.000    -0.160      9.96
-   CaOH+           9.020e-08   6.732e-08    -7.045    -7.172    -0.127     (0)  
-   CaHSO4+         4.048e-11   3.021e-11   -10.393   -10.520    -0.127     (0)  
+   Ca+2            9.891e-03   2.473e-03    -2.005    -2.607    -0.602    -16.70
+   CaSO4           7.262e-04   7.781e-04    -3.139    -3.109     0.030      7.22
+   CaCO3           2.897e-05   3.383e-05    -4.538    -4.471     0.067    -14.60
+   CaHCO3+         1.442e-05   9.980e-06    -4.841    -5.001    -0.160      9.96
+   CaOH+           8.946e-08   6.680e-08    -7.048    -7.175    -0.127     (0)  
+   CaHSO4+         5.262e-11   3.929e-11   -10.279   -10.406    -0.127     (0)  
 Cl            5.657e-01
-   Cl-             5.657e-01   3.570e-01    -0.247    -0.447    -0.200     18.79
-   MnCl+           1.069e-09   7.094e-10    -8.971    -9.149    -0.178     -2.79
-   HCl             3.842e-10   7.411e-10    -9.415    -9.130     0.285     (0)  
-   MnCl2           9.474e-11   1.106e-10   -10.023    -9.956     0.067     85.89
-   MnCl3-          1.638e-11   1.087e-11   -10.786   -10.964    -0.178     45.78
-   FeCl+2          1.515e-18   2.938e-19   -17.820   -18.532    -0.712     (0)  
-   FeCl2+          7.061e-19   4.686e-19   -18.151   -18.329    -0.178     (0)  
-   FeCl+           7.395e-20   5.520e-20   -19.131   -19.258    -0.127     (0)  
-   FeCl3           1.434e-20   1.673e-20   -19.844   -19.777     0.067     (0)  
-Fe(2)         6.342e-19
-   Fe+2            4.879e-19   1.120e-19   -18.312   -18.951    -0.639    -20.72
-   FeCl+           7.395e-20   5.520e-20   -19.131   -19.258    -0.127     (0)  
-   FeSO4           2.937e-20   3.428e-20   -19.532   -19.465     0.067     18.97
-   FeCO3           1.866e-20   2.177e-20   -19.729   -19.662     0.067     (0)  
-   FeHCO3+         1.562e-20   1.166e-20   -19.806   -19.933    -0.127     (0)  
-   FeOH+           8.686e-21   5.764e-21   -20.061   -20.239    -0.178     (0)  
-   Fe(OH)2         6.842e-24   7.984e-24   -23.165   -23.098     0.067     (0)  
-   Fe(OH)3-        7.275e-26   4.828e-26   -25.138   -25.316    -0.178     (0)  
-   FeHSO4+         1.819e-27   1.358e-27   -26.740   -26.867    -0.127     (0)  
+   Cl-             5.657e-01   3.569e-01    -0.247    -0.447    -0.200     18.79
+   MnCl+           1.095e-09   7.266e-10    -8.960    -9.139    -0.178     -2.79
+   HCl             3.828e-10   7.408e-10    -9.417    -9.130     0.287     (0)  
+   MnCl2           9.693e-11   1.132e-10   -10.014    -9.946     0.067     85.89
+   MnCl3-          1.677e-11   1.113e-11   -10.775   -10.954    -0.178     45.79
+   FeCl+2          1.518e-18   2.939e-19   -17.819   -18.532    -0.713     (0)  
+   FeCl2+          7.062e-19   4.684e-19   -18.151   -18.329    -0.178     (0)  
+   FeCl+           7.468e-20   5.576e-20   -19.127   -19.254    -0.127     (0)  
+   FeCl3           1.431e-20   1.672e-20   -19.844   -19.777     0.067     (0)  
+Fe(2)         6.509e-19
+   Fe+2            4.937e-19   1.132e-19   -18.307   -18.946    -0.640    -20.71
+   FeCl+           7.468e-20   5.576e-20   -19.127   -19.254    -0.127     (0)  
+   FeSO4           3.888e-20   4.540e-20   -19.410   -19.343     0.067     30.28
+   FeCO3           1.893e-20   2.211e-20   -19.723   -19.655     0.067     (0)  
+   FeHCO3+         1.586e-20   1.184e-20   -19.800   -19.927    -0.127     (0)  
+   FeOH+           8.782e-21   5.825e-21   -20.056   -20.235    -0.178     (0)  
+   Fe(OH)2         6.910e-24   8.069e-24   -23.161   -23.093     0.067     (0)  
+   Fe(OH)3-        7.355e-26   4.879e-26   -25.133   -25.312    -0.178     (0)  
+   FeHSO4+         2.408e-27   1.798e-27   -26.618   -26.745    -0.127     (0)  
 Fe(3)         3.711e-08
-   Fe(OH)3         2.772e-08   3.235e-08    -7.557    -7.490     0.067     (0)  
-   Fe(OH)4-        7.107e-09   4.802e-09    -8.148    -8.319    -0.170     (0)  
-   Fe(OH)2+        2.284e-09   1.543e-09    -8.641    -8.812    -0.170     (0)  
-   FeOH+2          1.477e-13   2.863e-14   -12.831   -13.543    -0.712     (0)  
-   FeCl+2          1.515e-18   2.938e-19   -17.820   -18.532    -0.712     (0)  
-   FeSO4+          7.749e-19   5.142e-19   -18.111   -18.289    -0.178     (0)  
-   FeCl2+          7.061e-19   4.686e-19   -18.151   -18.329    -0.178     (0)  
-   Fe+3            3.421e-19   2.725e-20   -18.466   -19.565    -1.099     (0)  
-   Fe(SO4)2-       2.594e-20   1.936e-20   -19.586   -19.713    -0.127     (0)  
-   FeCl3           1.434e-20   1.673e-20   -19.844   -19.777     0.067     (0)  
-   Fe2(OH)2+4      2.378e-24   2.207e-26   -23.624   -25.656    -2.032     (0)  
-   FeHSO4+2        2.673e-26   8.297e-27   -25.573   -26.081    -0.508     (0)  
-   Fe3(OH)4+5      1.066e-29   7.114e-33   -28.972   -32.148    -3.176     (0)  
+   Fe(OH)3         2.772e-08   3.237e-08    -7.557    -7.490     0.067     (0)  
+   Fe(OH)4-        7.112e-09   4.804e-09    -8.148    -8.318    -0.170     (0)  
+   Fe(OH)2+        2.286e-09   1.544e-09    -8.641    -8.811    -0.170     (0)  
+   FeOH+2          1.480e-13   2.865e-14   -12.830   -13.543    -0.713     (0)  
+   FeCl+2          1.518e-18   2.939e-19   -17.819   -18.532    -0.713     (0)  
+   FeSO4+          1.017e-18   6.743e-19   -17.993   -18.171    -0.178     (0)  
+   FeCl2+          7.062e-19   4.684e-19   -18.151   -18.329    -0.178     (0)  
+   Fe+3            3.429e-19   2.727e-20   -18.465   -19.564    -1.099     (0)  
+   Fe(SO4)2-       4.456e-20   3.327e-20   -19.351   -19.478    -0.127     (0)  
+   FeCl3           1.431e-20   1.672e-20   -19.844   -19.777     0.067     (0)  
+   Fe2(OH)2+4      2.364e-24   2.209e-26   -23.626   -25.656    -2.029     (0)  
+   FeHSO4+2        3.499e-26   1.088e-26   -25.456   -25.963    -0.507     (0)  
+   Fe3(OH)4+5      1.056e-29   7.126e-33   -28.976   -32.147    -3.171     (0)  
 H(0)          0.000e+00
-   H2              0.000e+00   0.000e+00   -44.469   -44.402     0.067     28.61
+   H2              0.000e+00   0.000e+00   -44.461   -44.394     0.067     28.61
 K             1.058e-02
-   K+              1.039e-02   6.478e-03    -1.983    -2.189    -0.205      9.66
-   KSO4-           1.873e-04   1.696e-04    -3.728    -3.770    -0.043     11.34
-   KHCO3           2.969e-06   3.013e-06    -5.527    -5.521     0.006     41.03
+   K+              1.033e-02   6.440e-03    -1.986    -2.191    -0.205      9.66
+   KSO4-           2.437e-04   2.210e-04    -3.613    -3.656    -0.042     35.14
+   KHCO3           2.966e-06   3.009e-06    -5.528    -5.522     0.006     41.03
 Mg            5.507e-02
-   Mg+2            4.979e-02   1.437e-02    -1.303    -1.842    -0.540    -20.42
-   MgSO4           4.756e-03   6.476e-03    -2.323    -2.189     0.134     -7.92
-   MgHCO3+         2.782e-04   1.751e-04    -3.556    -3.757    -0.201      5.82
-   Mg(SO4)2-2      1.296e-04   3.671e-05    -3.887    -4.435    -0.548     32.91
-   MgCO3           9.523e-05   1.111e-04    -4.021    -3.954     0.067    -17.09
-   MgOH+           1.205e-05   8.493e-06    -4.919    -5.071    -0.152     (0)  
+   Mg+2            4.842e-02   1.398e-02    -1.315    -1.855    -0.540    -20.41
+   MgSO4           6.052e-03   8.253e-03    -2.218    -2.083     0.135     -0.40
+   MgHCO3+         2.720e-04   1.711e-04    -3.565    -3.767    -0.201      5.82
+   Mg(SO4)2-2      2.167e-04   6.131e-05    -3.664    -4.212    -0.548     48.71
+   MgCO3           9.298e-05   1.086e-04    -4.032    -3.964     0.067    -17.09
+   MgOH+           1.172e-05   8.258e-06    -4.931    -5.083    -0.152     (0)  
 Mn(2)         3.773e-09
-   Mn+2            2.125e-09   4.877e-10    -8.673    -9.312    -0.639    -16.37
-   MnCl+           1.069e-09   7.094e-10    -8.971    -9.149    -0.178     -2.79
-   MnCO3           2.690e-10   3.139e-10    -9.570    -9.503     0.067     (0)  
-   MnSO4           1.279e-10   1.493e-10    -9.893    -9.826     0.067     22.54
-   MnCl2           9.474e-11   1.106e-10   -10.023    -9.956     0.067     85.89
-   MnHCO3+         6.820e-11   4.526e-11   -10.166   -10.344    -0.178     (0)  
-   MnCl3-          1.638e-11   1.087e-11   -10.786   -10.964    -0.178     45.78
-   MnOH+           3.075e-12   2.040e-12   -11.512   -11.690    -0.178     (0)  
-   Mn(OH)3-        5.021e-20   3.332e-20   -19.299   -19.477    -0.178     (0)  
-   Mn(NO3)2        1.349e-20   1.574e-20   -19.870   -19.803     0.067     41.04
-Mn(3)         5.345e-26
-   Mn+3            5.345e-26   4.258e-27   -25.272   -26.371    -1.099     (0)  
+   Mn+2            2.180e-09   4.998e-10    -8.662    -9.301    -0.640    -16.36
+   MnCl+           1.095e-09   7.266e-10    -8.960    -9.139    -0.178     -2.79
+   MnCO3           2.768e-10   3.232e-10    -9.558    -9.491     0.067     (0)  
+   MnCl2           9.693e-11   1.132e-10   -10.014    -9.946     0.067     85.89
+   MnHCO3+         7.025e-11   4.660e-11   -10.153   -10.332    -0.178     (0)  
+   MnSO4           3.358e-11   2.884e-11   -10.474   -10.540    -0.066     17.15
+   MnCl3-          1.677e-11   1.113e-11   -10.775   -10.954    -0.178     45.79
+   MnOH+           3.152e-12   2.091e-12   -11.501   -11.680    -0.178     (0)  
+   Mn(OH)3-        5.147e-20   3.414e-20   -19.288   -19.467    -0.178     (0)  
+   Mn(NO3)2        1.379e-20   1.611e-20   -19.860   -19.793     0.067     41.04
+Mn(3)         5.486e-26
+   Mn+3            5.486e-26   4.363e-27   -25.261   -26.360    -1.099     (0)  
 N(-3)         1.724e-06
-   NH4+            1.601e-06   9.008e-07    -5.796    -6.045    -0.250     18.48
-   NH3             7.301e-08   8.519e-08    -7.137    -7.070     0.067     24.42
-   NH4SO4-         4.981e-08   2.526e-08    -7.303    -7.598    -0.295     26.92
+   NH4+            1.585e-06   8.912e-07    -5.800    -6.050    -0.250     18.48
+   NH3             7.217e-08   8.428e-08    -7.142    -7.074     0.067     24.42
+   NH4SO4-         6.644e-08   3.795e-08    -7.178    -7.421    -0.243     38.85
 N(5)          4.847e-06
-   NO3-            4.847e-06   2.847e-06    -5.314    -5.546    -0.231     30.29
-   Mn(NO3)2        1.349e-20   1.574e-20   -19.870   -19.803     0.067     41.04
+   NO3-            4.847e-06   2.845e-06    -5.314    -5.546    -0.231     30.29
+   Mn(NO3)2        1.379e-20   1.611e-20   -19.860   -19.793     0.067     41.04
 Na            4.854e-01
-   Na+             4.712e-01   3.381e-01    -0.327    -0.471    -0.144     -0.51
-   NaSO4-          1.396e-02   9.473e-03    -1.855    -2.024    -0.168      8.22
-   NaHCO3          2.252e-04   3.066e-04    -3.647    -3.513     0.134     31.73
-O(0)          4.381e-04
-   O2              2.190e-04   2.556e-04    -3.659    -3.592     0.067     30.40
+   Na+             4.758e-01   3.414e-01    -0.323    -0.467    -0.144     -0.50
+   NaSO4-          9.406e-03   6.765e-03    -2.027    -2.170    -0.143     21.71
+   NaHCO3          2.281e-04   3.111e-04    -3.642    -3.507     0.135     31.73
+   Na2SO4          9.817e-07   1.126e-06    -6.008    -5.948     0.060     47.96
+O(0)          4.378e-04
+   O2              2.189e-04   2.556e-04    -3.660    -3.592     0.067     30.40
 S(6)          2.926e-02
-   NaSO4-          1.396e-02   9.473e-03    -1.855    -2.024    -0.168      8.22
-   SO4-2           9.440e-03   1.721e-03    -2.025    -2.764    -0.739     38.42
-   MgSO4           4.756e-03   6.476e-03    -2.323    -2.189     0.134     -7.92
-   CaSO4           6.537e-04   7.628e-04    -3.185    -3.118     0.067      7.50
-   KSO4-           1.873e-04   1.696e-04    -3.728    -3.770    -0.043     11.34
-   Mg(SO4)2-2      1.296e-04   3.671e-05    -3.887    -4.435    -0.548     32.91
-   NH4SO4-         4.981e-08   2.526e-08    -7.303    -7.598    -0.295     26.92
-   HSO4-           1.351e-09   1.008e-09    -8.869    -8.996    -0.127     40.96
-   MnSO4           1.279e-10   1.493e-10    -9.893    -9.826     0.067     22.54
-   CaHSO4+         4.048e-11   3.021e-11   -10.393   -10.520    -0.127     (0)  
-   FeSO4+          7.749e-19   5.142e-19   -18.111   -18.289    -0.178     (0)  
-   FeSO4           2.937e-20   3.428e-20   -19.532   -19.465     0.067     18.97
-   Fe(SO4)2-       2.594e-20   1.936e-20   -19.586   -19.713    -0.127     (0)  
-   FeHSO4+2        2.673e-26   8.297e-27   -25.573   -26.081    -0.508     (0)  
-   FeHSO4+         1.819e-27   1.358e-27   -26.740   -26.867    -0.127     (0)  
+   SO4-2           1.240e-02   2.255e-03    -1.907    -2.647    -0.740     17.12
+   NaSO4-          9.406e-03   6.765e-03    -2.027    -2.170    -0.143     21.71
+   MgSO4           6.052e-03   8.253e-03    -2.218    -2.083     0.135     -0.40
+   CaSO4           7.262e-04   7.781e-04    -3.139    -3.109     0.030      7.22
+   KSO4-           2.437e-04   2.210e-04    -3.613    -3.656    -0.042     35.14
+   Mg(SO4)2-2      2.167e-04   6.131e-05    -3.664    -4.212    -0.548     48.71
+   Na2SO4          9.817e-07   1.126e-06    -6.008    -5.948     0.060     47.96
+   NH4SO4-         6.644e-08   3.795e-08    -7.178    -7.421    -0.243     38.85
+   HSO4-           1.769e-09   1.321e-09    -8.752    -8.879    -0.127     40.96
+   CaHSO4+         5.262e-11   3.929e-11   -10.279   -10.406    -0.127     (0)  
+   MnSO4           3.358e-11   2.884e-11   -10.474   -10.540    -0.066     17.15
+   FeSO4+          1.017e-18   6.743e-19   -17.993   -18.171    -0.178     (0)  
+   Fe(SO4)2-       4.456e-20   3.327e-20   -19.351   -19.478    -0.127     (0)  
+   FeSO4           3.888e-20   4.540e-20   -19.410   -19.343     0.067     30.28
+   FeHSO4+2        3.499e-26   1.088e-26   -25.456   -25.963    -0.507     (0)  
+   FeHSO4+         2.408e-27   1.798e-27   -26.618   -26.745    -0.127     (0)  
 Si            7.382e-05
-   H4SiO4          7.062e-05   8.241e-05    -4.151    -4.084     0.067     52.08
-   H3SiO4-         3.205e-06   2.017e-06    -5.494    -5.695    -0.201     28.72
-   H2SiO4-2        1.092e-10   2.276e-11    -9.962   -10.643    -0.681     (0)  
-U(4)          9.680e-22
-   U(OH)5-         9.679e-22   7.224e-22   -21.014   -21.141    -0.127     (0)  
-   U(OH)4          1.546e-25   1.804e-25   -24.811   -24.744     0.067     (0)  
-   U+4             0.000e+00   0.000e+00   -47.019   -49.052    -2.032     (0)  
-U(5)          1.519e-18
-   UO2+            1.519e-18   1.134e-18   -17.818   -17.945    -0.127     (0)  
+   H4SiO4          7.061e-05   8.246e-05    -4.151    -4.084     0.067     52.08
+   H3SiO4-         3.208e-06   2.018e-06    -5.494    -5.695    -0.201     28.72
+   H2SiO4-2        1.095e-10   2.278e-11    -9.961   -10.642    -0.682     (0)  
+U(4)          9.579e-22
+   U(OH)5-         9.578e-22   7.152e-22   -21.019   -21.146    -0.127     (0)  
+   U(OH)4          1.530e-25   1.786e-25   -24.815   -24.748     0.067     (0)  
+   U+4             0.000e+00   0.000e+00   -47.027   -49.056    -2.029     (0)  
+U(5)          1.505e-18
+   UO2+            1.505e-18   1.124e-18   -17.822   -17.949    -0.127     (0)  
 U(6)          1.437e-08
-   UO2(CO3)3-4     1.259e-08   1.169e-10    -7.900    -9.932    -2.032     (0)  
-   UO2(CO3)2-2     1.767e-09   5.484e-10    -8.753    -9.261    -0.508     (0)  
-   UO2CO3          7.086e-12   8.269e-12   -11.150   -11.083     0.067     (0)  
-   UO2OH+          3.172e-14   2.368e-14   -13.499   -13.626    -0.127     (0)  
-   UO2+2           2.837e-16   8.807e-17   -15.547   -16.055    -0.508     (0)  
-   (UO2)2(OH)2+2   1.566e-21   4.860e-22   -20.805   -21.313    -0.508     (0)  
-   (UO2)3(OH)5+    2.388e-23   1.782e-23   -22.622   -22.749    -0.127     (0)  
+   UO2(CO3)3-4     1.259e-08   1.177e-10    -7.900    -9.929    -2.029     (0)  
+   UO2(CO3)2-2     1.768e-09   5.496e-10    -8.753    -9.260    -0.507     (0)  
+   UO2CO3          7.063e-12   8.248e-12   -11.151   -11.084     0.067     (0)  
+   UO2OH+          3.147e-14   2.350e-14   -13.502   -13.629    -0.127     (0)  
+   UO2+2           2.812e-16   8.742e-17   -15.551   -16.058    -0.507     (0)  
+   (UO2)2(OH)2+2   1.540e-21   4.789e-22   -20.812   -21.320    -0.507     (0)  
+   (UO2)3(OH)5+    2.334e-23   1.743e-23   -22.632   -22.759    -0.127     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
-  Anhydrite        -1.09     -5.37   -4.28  CaSO4
-  Aragonite         0.64     -7.69   -8.34  CaCO3
-  Arcanite         -5.26     -7.14   -1.88  K2SO4
-  Calcite           0.79     -7.69   -8.48  CaCO3
+  Anhydrite        -0.94     -5.25   -4.31  CaSO4
+  Aragonite         0.64     -7.70   -8.34  CaCO3
+  Arcanite         -5.15     -7.03   -1.88  K2SO4
+  Calcite           0.78     -7.70   -8.48  CaCO3
   Chalcedony       -0.52     -4.07   -3.55  SiO2
-  Chrysotile        3.41     35.62   32.20  Mg3Si2O5(OH)4
+  Chrysotile        3.38     35.58   32.20  Mg3Si2O5(OH)4
   CO2(g)           -3.37     -4.84   -1.47  CO2
-  Dolomite          2.46    -14.63  -17.08  CaMg(CO3)2
-  Epsomite         -2.93     -4.67   -1.74  MgSO4:7H2O
+  Dolomite          2.44    -14.64  -17.08  CaMg(CO3)2
+  Epsomite         -2.82     -4.56   -1.74  MgSO4:7H2O
   Fe(OH)3(a)        0.18      5.07    4.89  Fe(OH)3
   Goethite          6.08      5.08   -1.00  FeOOH
-  Gypsum           -0.80     -5.38   -4.58  CaSO4:2H2O
-  H2(g)           -41.30    -44.40   -3.10  H2
+  Gypsum           -0.72     -5.27   -4.55  CaSO4:2H2O
+  H2(g)           -41.29    -44.39   -3.10  H2
   H2O(g)           -1.51     -0.01    1.50  H2O
-  Halite           -2.49     -0.92    1.57  NaCl
-  Hausmannite       1.57     62.60   61.03  Mn3O4
+  Halite           -2.48     -0.91    1.57  NaCl
+  Hausmannite       1.60     62.63   61.03  Mn3O4
   Hematite         14.17     10.17   -4.01  Fe2O3
-  Hexahydrite      -3.09     -4.66   -1.57  MgSO4:6H2O
-  Jarosite-K       -7.93    -17.14   -9.21  KFe3(SO4)2(OH)6
-  Kieserite        -3.45     -4.62   -1.16  MgSO4:H2O
+  Hexahydrite      -2.99     -4.55   -1.57  MgSO4:6H2O
+  Jarosite-K       -7.70    -16.91   -9.21  KFe3(SO4)2(OH)6
+  Kieserite        -3.35     -4.51   -1.16  MgSO4:H2O
   Manganite         2.40     27.74   25.34  MnOOH
-  Melanterite     -19.57    -21.77   -2.21  FeSO4:7H2O
-  Mirabilite       -2.55     -3.79   -1.24  Na2SO4:10H2O
+  Melanterite     -19.44    -21.65   -2.21  FeSO4:7H2O
+  Mirabilite       -2.96     -3.67   -0.71  Na2SO4:10H2O
   NH3(g)           -8.87     -7.07    1.80  NH3
   O2(g)            -0.70     -3.59   -2.89  O2	 Pressure   0.2 atm, phi 1.000
-  Pyrochroite      -8.09      7.11   15.20  Mn(OH)2
-  Pyrolusite        6.97     48.35   41.38  MnO2:H2O
+  Pyrochroite      -8.08      7.12   15.20  Mn(OH)2
+  Pyrolusite        6.98     48.36   41.38  MnO2:H2O
   Quartz           -0.09     -4.07   -3.98  SiO2
-  Rhodochrosite    -3.27    -14.40  -11.13  MnCO3
-  Sepiolite         1.19     16.95   15.76  Mg2Si3O7.5OH:3H2O
-  Sepiolite(d)     -1.71     16.95   18.66  Mg2Si3O7.5OH:3H2O
+  Rhodochrosite    -3.26    -14.39  -11.13  MnCO3
+  Sepiolite         1.16     16.92   15.76  Mg2Si3O7.5OH:3H2O
+  Sepiolite(d)     -1.74     16.92   18.66  Mg2Si3O7.5OH:3H2O
   Siderite        -13.15    -24.04  -10.89  FeCO3
-  SiO2(a)          -1.36     -4.07   -2.71  SiO2
+  SiO2(a)          -1.35     -4.07   -2.71  SiO2
   Sylvite          -3.54     -2.64    0.90  KCl
-  Talc              6.09     27.49   21.40  Mg3Si4O10(OH)2
-  Thenardite       -3.41     -3.71   -0.30  Na2SO4
+  Talc              6.06     27.46   21.40  Mg3Si4O10(OH)2
+  Thenardite       -4.23     -3.58    0.65  Na2SO4
   Uraninite       -12.70    -16.19   -3.49  UO2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
diff --git a/ex10.out b/ex10.out
index 024315a5..12c635b6 100644
--- a/ex10.out
+++ b/ex10.out
@@ -161,8 +161,8 @@ Ca            3.932e-03
    CaOH+           4.173e-08   3.742e-08    -7.380    -7.427    -0.047     (0)  
 H(0)          1.674e-27
    H2              8.369e-28   8.391e-28   -27.077   -27.076     0.001     28.61
-O(0)          1.181e-38
-   O2              5.903e-39   5.918e-39   -38.229   -38.228     0.001     30.40
+O(0)          1.229e-38
+   O2              6.145e-39   6.161e-39   -38.212   -38.210     0.001     30.40
 
 ------------------------------Saturation indices-------------------------------
 
@@ -174,7 +174,7 @@ O(0)          1.181e-38
   CO2(g)           -2.32     -3.78   -1.47  CO2
   H2(g)           -23.98    -27.08   -3.10  H2
   H2O(g)           -1.50     -0.00    1.50  H2O
-  O2(g)           -35.34    -38.23   -2.89  O2
+  O2(g)           -35.32    -38.21   -2.89  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -206,7 +206,7 @@ CO2(g)           -0.01    -1.48     -1.47    1.000e+01   9.961e+00  -3.875e-02
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.058      Charge balance
-                                       pe  =  11.902      Adjusted to redox equilibrium
+                                       pe  =  11.900      Adjusted to redox equilibrium
       Specific Conductance (µS/cm,  25°C)  = 1684
                           Density (g/cm³)  =   0.99865
                                Volume (L)  =   1.00430
@@ -217,7 +217,7 @@ CO2(g)           -0.01    -1.48     -1.47    1.000e+01   9.961e+00  -3.875e-02
                  Total alkalinity (eq/kg)  =   1.986e-02
                        Total CO2 (mol/kg)  =   5.262e-02
                          Temperature (°C)  =  25.00
-                  Electrical balance (eq)  =   1.002e-11
+                  Electrical balance (eq)  =   1.000e-11
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
                                Iterations  =  10
                                   Total H  = 1.110200e+02
@@ -232,7 +232,7 @@ CO2(g)           -0.01    -1.48     -1.47    1.000e+01   9.961e+00  -3.875e-02
    OH-             1.365e-08   1.155e-08    -7.865    -7.937    -0.073     -3.95
    H2O             5.551e+01   9.989e-01     1.744    -0.000     0.000     18.07
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -120.774  -120.771     0.003     35.46
+   CH4             0.000e+00   0.000e+00  -120.758  -120.755     0.003     35.46
 C(4)          5.262e-02
    CO2             3.273e-02   3.287e-02    -1.485    -1.483     0.002     34.43
    HCO3-           1.946e-02   1.669e-02    -1.711    -1.778    -0.067     24.73
@@ -245,10 +245,10 @@ Ca            9.930e-03
    CaHCO3+         3.858e-04   3.321e-04    -3.414    -3.479    -0.065      9.76
    CaCO3           7.698e-06   7.750e-06    -5.114    -5.111     0.003    -14.60
    CaOH+           1.148e-09   9.773e-10    -8.940    -9.010    -0.070     (0)  
-H(0)          1.692e-39
-   H2              8.460e-40   8.517e-40   -39.073   -39.070     0.003     28.61
-O(0)          1.139e-14
-   O2              5.697e-15   5.735e-15   -14.244   -14.241     0.003     30.40
+H(0)          1.708e-39
+   H2              8.539e-40   8.596e-40   -39.069   -39.066     0.003     28.61
+O(0)          1.164e-14
+   O2              5.822e-15   5.861e-15   -14.235   -14.232     0.003     30.40
 
 ------------------------------Saturation indices-------------------------------
 
@@ -256,11 +256,11 @@ O(0)          1.139e-14
 
   Aragonite         0.00     -8.34   -8.34  CaCO3
   Calcite           0.14     -8.34   -8.48  CaCO3
-  CH4(g)         -117.97   -120.77   -2.80  CH4
+  CH4(g)         -117.95   -120.75   -2.80  CH4
   CO2(g)           -0.01     -1.48   -1.47  CO2	 Pressure   1.0 atm, phi 0.995
-  H2(g)           -35.97    -39.07   -3.10  H2
+  H2(g)           -35.96    -39.07   -3.10  H2
   H2O(g)           -1.50     -0.00    1.50  H2O
-  O2(g)           -11.35    -14.24   -2.89  O2
+  O2(g)           -11.34    -14.23   -2.89  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
diff --git a/ex11.out b/ex11.out
index dff27f2c..527623a2 100644
--- a/ex11.out
+++ b/ex11.out
@@ -60,7 +60,7 @@ Initial solution 0.	CaCl2
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.995      Charge balance
-                                       pe  =  13.632      Equilibrium with O2(g)
+                                       pe  =  13.628      Equilibrium with O2(g)
       Specific Conductance (µS/cm,  25°C)  = 155
                           Density (g/cm³)  =   0.99710
                                Volume (L)  =   1.00298
@@ -68,9 +68,9 @@ Initial solution 0.	CaCl2
                         Activity of water  =   1.000
                  Ionic strength (mol/kgw)  =   1.800e-03
                        Mass of water (kg)  =   1.000e+00
-                 Total alkalinity (eq/kg)  =  -1.854e-20
+                 Total alkalinity (eq/kg)  =   1.017e-19
                          Temperature (°C)  =  25.00
-                  Electrical balance (eq)  =   2.979e-18
+                  Electrical balance (eq)  =   2.860e-18
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
                                Iterations  =   4
                                   Total H  = 1.110124e+02
@@ -91,7 +91,7 @@ Cl            1.200e-03
    Cl-             1.200e-03   1.144e-03    -2.921    -2.941    -0.021     18.08
    HCl             3.981e-11   3.988e-11   -10.400   -10.399     0.001     (0)  
 H(0)          0.000e+00
-   H2              0.000e+00   0.000e+00   -44.404   -44.404     0.000     28.61
+   H2              0.000e+00   0.000e+00   -44.395   -44.395     0.000     28.61
 O(0)          5.351e-04
    O2              2.675e-04   2.676e-04    -3.573    -3.572     0.000     30.40
 
@@ -99,7 +99,7 @@ O(0)          5.351e-04
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
-  H2(g)           -41.30    -44.40   -3.10  H2
+  H2(g)           -41.29    -44.40   -3.10  H2
   H2O(g)           -1.50     -0.00    1.50  H2O
   O2(g)            -0.68     -3.57   -2.89  O2	 Pressure   0.2 atm, phi 1.000
 
@@ -119,7 +119,7 @@ Initial solution 1.	Initial solution for column
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.997      Charge balance
-                                       pe  =  13.630      Equilibrium with O2(g)
+                                       pe  =  13.626      Equilibrium with O2(g)
       Specific Conductance (µS/cm,  25°C)  = 145
                           Density (g/cm³)  =   0.99711
                                Volume (L)  =   1.00301
@@ -127,9 +127,9 @@ Initial solution 1.	Initial solution for column
                         Activity of water  =   1.000
                  Ionic strength (mol/kgw)  =   1.200e-03
                        Mass of water (kg)  =   1.000e+00
-                 Total alkalinity (eq/kg)  =  -1.027e-18
+                 Total alkalinity (eq/kg)  =  -9.275e-19
                          Temperature (°C)  =  25.00
-                  Electrical balance (eq)  =  -9.088e-17
+                  Electrical balance (eq)  =  -9.115e-17
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
                                Iterations  =   3 (7 overall)
                                   Total H  = 1.110124e+02
@@ -144,7 +144,7 @@ Initial solution 1.	Initial solution for column
    OH-             1.045e-07   1.005e-07    -6.981    -6.998    -0.017     -4.10
    H2O             5.551e+01   1.000e+00     1.744    -0.000     0.000     18.07
 H(0)          0.000e+00
-   H2              0.000e+00   0.000e+00   -44.404   -44.404     0.000     28.61
+   H2              0.000e+00   0.000e+00   -44.395   -44.395     0.000     28.61
 K             2.000e-04
    K+              2.000e-04   1.923e-04    -3.699    -3.716    -0.017      9.01
 N(5)          1.200e-03
@@ -158,7 +158,7 @@ O(0)          5.351e-04
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
-  H2(g)           -41.30    -44.40   -3.10  H2
+  H2(g)           -41.29    -44.40   -3.10  H2
   H2O(g)           -1.50     -0.00    1.50  H2O
   O2(g)            -0.68     -3.57   -2.89  O2	 Pressure   0.2 atm, phi 1.000
 
diff --git a/ex11trn.sel b/ex11trn.sel
index c7d13157..2519ff56 100644
--- a/ex11trn.sel
+++ b/ex11trn.sel
@@ -7,96 +7,96 @@
                    5	  1.000000000001e-03	  0.000000000000e+00	  2.000000000001e-04	  0.000000000000e+00	  1.375000000000e-01	
                    6	  1.000000000001e-03	  0.000000000000e+00	  2.000000000001e-04	  0.000000000000e+00	  1.625000000000e-01	
                    7	  1.000000000001e-03	  0.000000000000e+00	  2.000000000001e-04	  0.000000000000e+00	  1.875000000000e-01	
-                   8	  1.000000000001e-03	  3.099695935214e-22	  2.000000000001e-04	  0.000000000000e+00	  2.125000000000e-01	
-                   9	  1.000000000001e-03	  1.500942119489e-17	  2.000000000001e-04	  0.000000000000e+00	  2.375000000000e-01	
-                  10	  1.000000000001e-03	  6.337830597342e-15	  2.000000000001e-04	  0.000000000000e+00	  2.625000000000e-01	
-                  11	  1.000000000001e-03	  4.494808745371e-13	  2.000000000001e-04	  0.000000000000e+00	  2.875000000000e-01	
-                  12	  1.000000000001e-03	  1.148716249618e-11	  2.000000000001e-04	  0.000000000000e+00	  3.125000000000e-01	
-                  13	  1.000000000001e-03	  1.502206823478e-10	  2.000000000001e-04	  0.000000000000e+00	  3.375000000000e-01	
-                  14	  1.000000000001e-03	  1.222542814082e-09	  2.000000000001e-04	  0.000000000000e+00	  3.625000000000e-01	
-                  15	  1.000000000001e-03	  6.992469594648e-09	  2.000000000001e-04	  0.000000000000e+00	  3.875000000000e-01	
-                  16	  1.000000000001e-03	  3.048043444697e-08	  2.000000000001e-04	  0.000000000000e+00	  4.125000000000e-01	
-                  17	  1.000000000000e-03	  1.071736887963e-07	  2.000000000002e-04	  0.000000000000e+00	  4.375000000000e-01	
-                  18	  1.000000000000e-03	  3.167880513057e-07	  2.000000000004e-04	  0.000000000000e+00	  4.625000000000e-01	
-                  19	  9.999999999996e-04	  8.119152414853e-07	  2.000000000010e-04	  0.000000000000e+00	  4.875000000000e-01	
-                  20	  9.999999999969e-04	  1.847753785443e-06	  2.000000000038e-04	  0.000000000000e+00	  5.125000000000e-01	
-                  21	  9.999999999827e-04	  3.804229077195e-06	  2.000000000179e-04	  0.000000000000e+00	  5.375000000000e-01	
-                  22	  9.999999999205e-04	  7.191769368188e-06	  2.000000000800e-04	  0.000000000000e+00	  5.625000000000e-01	
-                  23	  9.999999996780e-04	  1.263506022590e-05	  2.000000003226e-04	  0.000000000000e+00	  5.875000000000e-01	
-                  24	  9.999999988273e-04	  2.083413717341e-05	  2.000000011732e-04	  0.000000000000e+00	  6.125000000000e-01	
-                  25	  9.999999961127e-04	  3.250742767801e-05	  2.000000038882e-04	  0.000000000000e+00	  6.375000000000e-01	
-                  26	  9.999999881436e-04	  4.832522920786e-05	  2.000000118574e-04	  0.000000000000e+00	  6.625000000000e-01	
-                  27	  9.999999664326e-04	  6.884373212029e-05	  2.000000335677e-04	  0.000000000000e+00	  6.875000000000e-01	
-                  28	  9.999999111053e-04	  9.444901160399e-05	  2.000000888947e-04	  0.000000000000e+00	  7.125000000000e-01	
-                  29	  9.999997782999e-04	  1.253179893826e-04	  2.000002216984e-04	  0.000000000000e+00	  7.375000000000e-01	
-                  30	  9.999994762263e-04	  1.614000573149e-04	  2.000005237713e-04	  0.000000000000e+00	  7.625000000000e-01	
-                  31	  9.999988216501e-04	  2.024196971846e-04	  2.000011783465e-04	  0.000000000000e+00	  7.875000000000e-01	
-                  32	  9.999974639177e-04	  2.478976466374e-04	  2.000025360780e-04	  0.000000000000e+00	  8.125000000000e-01	
-                  33	  9.999947567695e-04	  2.971862880219e-04	  2.000052432252e-04	  0.000000000000e+00	  8.375000000000e-01	
-                  34	  9.999895484279e-04	  3.495140484286e-04	  2.000104515658e-04	  0.000000000000e+00	  8.625000000000e-01	
-                  35	  9.999798465390e-04	  4.040335770972e-04	  2.000201534538e-04	  0.000000000000e+00	  8.875000000000e-01	
-                  36	  9.999622949296e-04	  4.598690859751e-04	  2.000377050623e-04	  0.000000000000e+00	  9.125000000000e-01	
-                  37	  9.999313715129e-04	  5.161592448424e-04	  2.000686284782e-04	  0.000000000000e+00	  9.375000000000e-01	
-                  38	  9.998781779394e-04	  5.720931802492e-04	  2.001218220509e-04	  0.000000000000e+00	  9.625000000000e-01	
-                  39	  9.997886375328e-04	  6.269382550211e-04	  2.002113624569e-04	  0.000000000000e+00	  9.875000000000e-01	
-                  40	  9.996408433311e-04	  6.800592808323e-04	  2.003591566592e-04	  0.000000000000e+00	  1.012500000000e+00	
-                  41	  9.994011963772e-04	  7.309295762325e-04	  2.005988036124e-04	  0.000000000000e+00	  1.037500000000e+00	
-                  42	  9.990188398148e-04	  7.791348087968e-04	  2.009811601742e-04	  0.000000000000e+00	  1.062500000000e+00	
-                  43	  9.984177243185e-04	  8.243708674758e-04	  2.015822756708e-04	  0.000000000000e+00	  1.087500000000e+00	
-                  44	  9.974854440232e-04	  8.664371340741e-04	  2.025145559656e-04	  0.000000000000e+00	  1.112500000000e+00	
-                  45	  9.960577965326e-04	  9.052265038233e-04	  2.039422034560e-04	  0.000000000000e+00	  1.137500000000e+00	
-                  46	  9.938979448378e-04	  9.407133877483e-04	  2.061020551494e-04	  0.000000000000e+00	  1.162500000000e+00	
-                  47	  9.906693148732e-04	  9.729407531498e-04	  2.093306851137e-04	  0.000000000000e+00	  1.187500000000e+00	
-                  48	  9.859023902769e-04	  1.002007055046e-03	  2.140976097098e-04	  0.000000000000e+00	  1.212500000000e+00	
-                  49	  9.789581361256e-04	  1.028053705197e-03	  2.210418638608e-04	  0.000000000000e+00	  1.237500000000e+00	
-                  50	  9.689960048283e-04	  1.051253532901e-03	  2.310039951580e-04	  0.000000000000e+00	  1.262500000000e+00	
-                  51	  9.549633447242e-04	  1.071800523379e-03	  2.450366552618e-04	  0.000000000000e+00	  1.287500000000e+00	
-                  52	  9.356347670797e-04	  1.089900980030e-03	  2.643652329060e-04	  0.000000000000e+00	  1.312500000000e+00	
-                  53	  9.097384638237e-04	  1.105766147280e-03	  2.902615361617e-04	  0.000000000000e+00	  1.337500000000e+00	
-                  54	  8.761960899973e-04	  1.119606249493e-03	  3.238039099878e-04	  0.000000000000e+00	  1.362500000000e+00	
-                  55	  8.344533301406e-04	  1.131625845338e-03	  3.655466698441e-04	  0.000000000000e+00	  1.387500000000e+00	
-                  56	  7.847919650475e-04	  1.142020362045e-03	  4.152080349369e-04	  0.000000000000e+00	  1.412500000000e+00	
-                  57	  7.284538372959e-04	  1.150973656035e-03	  4.715461626881e-04	  3.531139650213e-28	  1.437500000000e+00	
-                  58	  6.674661295231e-04	  1.158656441394e-03	  5.325338704605e-04	  4.216133178352e-26	  1.462500000000e+00	
-                  59	  6.042301758578e-04	  1.165225432017e-03	  5.957698241254e-04	  2.112623929847e-24	  1.487500000000e+00	
-                  60	  5.410707042902e-04	  1.170823053923e-03	  6.589292956926e-04	  9.154192241148e-23	  1.512500000000e+00	
-                  61	  4.799177066706e-04	  1.175577598779e-03	  7.200822933118e-04	  3.514353871102e-21	  1.537500000000e+00	
-                  62	  4.221746364521e-04	  1.179603706071e-03	  7.778253635299e-04	  1.207213754642e-19	  1.562500000000e+00	
-                  63	  3.687296865690e-04	  1.183003078326e-03	  8.312703134126e-04	  3.694071268301e-18	  1.587500000000e+00	
-                  64	  3.200378094467e-04	  1.185865350144e-03	  8.799621905343e-04	  1.035721724513e-16	  1.612500000000e+00	
-                  65	  2.762284431584e-04	  1.188269047043e-03	  9.237715568171e-04	  2.657316487700e-15	  1.637500000000e+00	
-                  66	  2.371960440990e-04	  1.190282583741e-03	  9.628039557559e-04	  6.272120678985e-14	  1.662500000000e+00	
-                  67	  2.026802660677e-04	  1.191965263410e-03	  9.973197311041e-04	  1.404108206640e-12	  1.687500000000e+00	
-                  68	  1.723175379753e-04	  1.193368249524e-03	  1.027682402586e-03	  2.970943178734e-11	  1.712500000000e+00	
-                  69	  1.456986526365e-04	  1.194535490349e-03	  1.054300174205e-03	  5.865691832666e-10	  1.737500000000e+00	
-                  70	  1.223834694923e-04	  1.195504582884e-03	  1.077593516927e-03	  1.150677988345e-08	  1.762500000000e+00	
-                  71	  1.019262303182e-04	  1.196307568531e-03	  1.097657241059e-03	  2.082643005567e-07	  1.787500000000e+00	
-                  72	  8.381480436917e-05	  1.196971656899e-03	  1.109525476375e-03	  3.329859617448e-06	  1.812500000000e+00	
-                  73	  6.668225222783e-05	  1.197519877322e-03	  1.024937206784e-03	  5.419027048446e-05	  1.837500000000e+00	
-                  74	  5.053198367604e-05	  1.197971659937e-03	  7.350507107061e-04	  2.072086528030e-04	  1.862500000000e+00	
-                  75	  3.879701357395e-05	  1.198343349753e-03	  5.356918142767e-04	  3.127555860708e-04	  1.887500000000e+00	
-                  76	  3.007678322722e-05	  1.198648658204e-03	  4.021188008094e-04	  3.839022079790e-04	  1.912500000000e+00	
-                  77	  2.344463549483e-05	  1.198899057198e-03	  3.068522371411e-04	  4.348515636801e-04	  1.937500000000e+00	
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diff --git a/ex12.sel b/ex12.sel
index 50a93134..610d09be 100644
--- a/ex12.sel
+++ b/ex12.sel
@@ -64,63 +64,63 @@
                 19.5	  2.400000000000e+01	  2.400000000000e+01	  0.000000000000e+00	  2.400000000000e+01	
              19.8333	  2.400000000000e+01	  2.400000000000e+01	  0.000000000000e+00	  2.400000000000e+01	
                    0	  2.400000000000e+01	  2.400000000000e+01	  0.000000000000e+00	  2.400000000000e+01	
-            0.166666	  2.173421535646e+01	  2.173403615953e+01	  2.265963837554e+00	  2.269804797032e+01	
-            0.499999	  1.732877881136e+01	  1.732819001087e+01	  6.671809981447e+00	  2.011807085412e+01	
-            0.833333	  1.328084086481e+01	  1.327978568454e+01	  1.072021430458e+01	  1.760856603204e+01	
-             1.16667	  9.764795284605e+00	  9.763307030585e+00	  1.423669295683e+01	  1.521227157407e+01	
-                 1.5	  6.876991639258e+00	  6.875215357913e+00	  1.712478462908e+01	  1.296595961051e+01	
-             1.83333	  4.633455927868e+00	  4.631602980060e+00	  1.936839700747e+01	  1.089879733963e+01	
-             2.16666	  2.983966658160e+00	  2.982242889576e+00	  2.101775709910e+01	  9.031344427781e+00	
-                 2.5	  1.835677067321e+00	  1.834226374349e+00	  2.216577361580e+01	  7.375229710910e+00	
-             2.83333	  1.078314727984e+00	  1.077198297073e+00	  2.292280169464e+01	  5.933476222844e+00	
-             3.16666	  6.047305559881e-01	  6.039382767914e-01	  2.339606171644e+01	  4.701379781820e+00	
-                 3.5	  3.237709471477e-01	  3.232490525632e-01	  2.367675094204e+01	  3.667800399953e+00	
-             3.83333	  1.655104664919e-01	  1.651896628002e-01	  2.383481033299e+01	  2.816701882844e+00	
-             4.16666	  8.080257208790e-02	  8.061777229753e-02	  2.391938222449e+01	  2.128773573946e+00	
-                 4.5	  3.768568648974e-02	  3.758557520676e-02	  2.396241442239e+01	  1.582986272153e+00	
-             4.83333	  1.679767757983e-02	  1.674652868459e-02	  2.398325346955e+01	  1.157966472262e+00	
-             5.16666	  7.158752068527e-03	  7.134045500783e-03	  2.399286595322e+01	  8.331126368298e-01	
-             5.49999	  2.918449216371e-03	  2.907143229955e-03	  2.399709285586e+01	  5.894176946328e-01	
-             5.83333	  1.138722696853e-03	  1.133812460285e-03	  2.399886618691e+01	  4.099979928622e-01	
-             6.16666	  4.254688739372e-04	  4.234417524596e-04	  2.399957655782e+01	  2.803568840129e-01	
-             6.49999	  1.523139983733e-04	  1.515173752178e-04	  2.399984848233e+01	  1.884293356574e-01	
-             6.83333	  5.227267561574e-05	  5.197429168637e-05	  2.399994802552e+01	  1.244625136586e-01	
-             7.16666	  1.720732481390e-05	  1.710067686712e-05	  2.399998289920e+01	  8.078763518547e-02	
-             7.49999	  5.436192377492e-06	  5.399780020770e-06	  2.399999460014e+01	  5.153271367855e-02	
-             7.83333	  1.649130960882e-06	  1.637243353861e-06	  2.399999836271e+01	  3.231654723819e-02	
-             8.16666	  4.806491384918e-07	  4.769347036557e-07	  2.399999952303e+01	  1.995365519988e-02	
-             8.49999	  1.346725367296e-07	  1.335606226401e-07	  2.399999986642e+01	  1.218958904340e-02	
-             8.83332	  3.634765900813e-08	  3.602792250445e-08	  2.399999996396e+01	  7.477287156789e-03	
-             9.16666	  9.688623041821e-09	  9.597781456237e-09	  2.399999999039e+01	  4.798487471577e-03	
-             9.49999	  3.521368977494e-09	  3.486221174512e-09	  2.399999999651e+01	  3.529761278078e-03	
-             9.83332	  5.266906602284e-09	  5.215747970494e-09	  2.399999999478e+01	  3.350250042338e-03	
-             10.1667	  1.826871464878e-08	  1.810246493779e-08	  2.399999998189e+01	  4.187235209478e-03	
-                10.5	  6.734356351424e-08	  6.676736728859e-08	  2.399999993322e+01	  6.195716015130e-03	
-             10.8333	  2.402639315261e-07	  2.383343475339e-07	  2.399999976165e+01	  9.768664014259e-03	
-             11.1667	  8.242843021403e-07	  8.180891310115e-07	  2.399999918189e+01	  1.557505013666e-02	
-                11.5	  2.716922550563e-06	  2.697877300187e-06	  2.399999730208e+01	  2.462264894765e-02	
-             11.8333	  8.598959195576e-06	  8.542946913518e-06	  2.399999145699e+01	  3.834165440595e-02	
-             12.1667	  2.611819664726e-05	  2.596074280454e-05	  2.399997403917e+01	  5.868305693760e-02	
-                12.5	  7.608967018345e-05	  7.566701745618e-05	  2.399992433285e+01	  8.822247450201e-02	
-             12.8333	  2.124941138848e-04	  2.114118449125e-04	  2.399978858795e+01	  1.302558794738e-01	
-             13.1667	  5.685367830447e-04	  5.658959587685e-04	  2.399943410375e+01	  1.888688939345e-01	
-                13.5	  1.456506511482e-03	  1.450373187822e-03	  2.399854962640e+01	  2.689568433456e-01	
-             13.8333	  3.570772370464e-03	  3.557230846966e-03	  2.399644276858e+01	  3.761696764504e-01	
-             14.1667	  8.372702448878e-03	  8.344318209114e-03	  2.399165568100e+01	  5.167554989993e-01	
-                14.5	  1.876668623866e-02	  1.871028306262e-02	  2.398128971588e+01	  6.972801618698e-01	
-             14.8333	  4.018855159260e-02	  4.008246069532e-02	  2.395991753791e+01	  9.242091443387e-01	
-             15.1667	  8.218587186998e-02	  8.199729506180e-02	  2.391800270313e+01	  1.203352315083e+00	
-                15.5	  1.604262489166e-01	  1.601100284715e-01	  2.383988996925e+01	  1.539191520809e+00	
-             15.8333	  2.987859018794e-01	  2.982865097097e-01	  2.370171348749e+01	  1.934133647612e+00	
-             16.1667	  5.307585250826e-01	  5.300169112943e-01	  2.346998308535e+01	  2.387754908519e+00	
-                16.5	  8.989956902585e-01	  8.979611508074e-01	  2.310203884528e+01	  2.896121734266e+00	
-             16.8333	  1.451582042860e+00	  1.450226361452e+00	  2.254977363414e+01	  3.451285434102e+00	
-             17.1666	  2.233972730531e+00	  2.232300602876e+00	  2.176769939234e+01	  4.041047732562e+00	
-                17.5	  3.276610345963e+00	  3.274658958333e+00	  2.072534103671e+01	  4.649079608378e+00	
-             17.8333	  4.580032364282e+00	  4.577856581120e+00	  1.942214341402e+01	  5.255445898757e+00	
-             18.1666	  6.101263068319e+00	  6.098911107801e+00	  1.790108888775e+01	  5.837544906627e+00	
-                18.5	  7.746550871479e+00	  7.744044086582e+00	  1.625595590970e+01	  6.371420572385e+00	
-             18.8333	  9.375124347455e+00	  9.372456106636e+00	  1.462754389061e+01	  6.833351769771e+00	
-             19.1666	  1.081616435426e+01	  1.081332243663e+01	  1.318667756164e+01	  7.201577340319e+00	
-                19.5	  1.189711476997e+01	  1.189411416971e+01	  1.210588582943e+01	  7.457984760712e+00	
-             19.8333	  1.247718192013e+01	  1.247408415261e+01	  1.152591584704e+01	  7.589581188890e+00	
+            0.166666	  2.173421535646e+01	  2.173403615952e+01	  2.265963837553e+00	  2.269804797032e+01	
+            0.499999	  1.732877881136e+01	  1.732819001086e+01	  6.671809981446e+00	  2.011807085410e+01	
+            0.833333	  1.328084086481e+01	  1.327978568452e+01	  1.072021430458e+01	  1.760856603200e+01	
+             1.16667	  9.764795284605e+00	  9.763307030575e+00	  1.423669295682e+01	  1.521227157402e+01	
+                 1.5	  6.876991639258e+00	  6.875215357908e+00	  1.712478462907e+01	  1.296595961048e+01	
+             1.83333	  4.633455927868e+00	  4.631602980059e+00	  1.936839700746e+01	  1.089879733960e+01	
+             2.16666	  2.983966658160e+00	  2.982242889579e+00	  2.101775709909e+01	  9.031344427757e+00	
+                 2.5	  1.835677067321e+00	  1.834226374356e+00	  2.216577361579e+01	  7.375229710892e+00	
+             2.83333	  1.078314727984e+00	  1.077198297082e+00	  2.292280169463e+01	  5.933476222831e+00	
+             3.16666	  6.047305559881e-01	  6.039382768019e-01	  2.339606171642e+01	  4.701379781811e+00	
+                 3.5	  3.237709471477e-01	  3.232490525737e-01	  2.367675094202e+01	  3.667800399947e+00	
+             3.83333	  1.655104664919e-01	  1.651896628094e-01	  2.383481033297e+01	  2.816701882840e+00	
+             4.16666	  8.080257208790e-02	  8.061777230439e-02	  2.391938222446e+01	  2.128773573943e+00	
+                 4.5	  3.768568648974e-02	  3.758557521047e-02	  2.396241442236e+01	  1.582986272151e+00	
+             4.83333	  1.679767757983e-02	  1.674652868515e-02	  2.398325346951e+01	  1.157966472261e+00	
+             5.16666	  7.158752068527e-03	  7.134045498639e-03	  2.399286595319e+01	  8.331126368288e-01	
+             5.49999	  2.918449216371e-03	  2.907143228024e-03	  2.399709285582e+01	  5.894176946317e-01	
+             5.83333	  1.138722696853e-03	  1.133812458958e-03	  2.399886618686e+01	  4.099979928610e-01	
+             6.16666	  4.254688739372e-04	  4.234417516203e-04	  2.399957655776e+01	  2.803568840115e-01	
+             6.49999	  1.523139983733e-04	  1.515173747129e-04	  2.399984848228e+01	  1.884293356558e-01	
+             6.83333	  5.227267561574e-05	  5.197429139505e-05	  2.399994802546e+01	  1.244625136568e-01	
+             7.16666	  1.720732481390e-05	  1.710067670559e-05	  2.399998289914e+01	  8.078763518346e-02	
+             7.49999	  5.436192377492e-06	  5.399779934721e-06	  2.399999460008e+01	  5.153271367642e-02	
+             7.83333	  1.649130960882e-06	  1.637243309891e-06	  2.399999836265e+01	  3.231654723603e-02	
+             8.16666	  4.806491384918e-07	  4.769346821798e-07	  2.399999952298e+01	  1.995365519780e-02	
+             8.49999	  1.346725367296e-07	  1.335606127303e-07	  2.399999986637e+01	  1.218958904147e-02	
+             8.83332	  3.634765900813e-08	  3.602791839459e-08	  2.399999996391e+01	  7.477287155024e-03	
+             9.16666	  9.688623041821e-09	  9.597780290504e-09	  2.399999999035e+01	  4.798487469933e-03	
+             9.49999	  3.521368977494e-09	  3.486222293220e-09	  2.399999999646e+01	  3.529761276501e-03	
+             9.83332	  5.266906602284e-09	  5.215749226507e-09	  2.399999999473e+01	  3.350250040814e-03	
+             10.1667	  1.826871464878e-08	  1.810246324016e-08	  2.399999998184e+01	  4.187235208024e-03	
+                10.5	  6.734356351424e-08	  6.676736160418e-08	  2.399999993318e+01	  6.195716013747e-03	
+             10.8333	  2.402639315261e-07	  2.383343345219e-07	  2.399999976160e+01	  9.768664012917e-03	
+             11.1667	  8.242843021403e-07	  8.180891038829e-07	  2.399999918184e+01	  1.557505013534e-02	
+                11.5	  2.716922550563e-06	  2.697877246518e-06	  2.399999730203e+01	  2.462264894634e-02	
+             11.8333	  8.598959195576e-06	  8.542946811951e-06	  2.399999145694e+01	  3.834165440468e-02	
+             12.1667	  2.611819664726e-05	  2.596074262029e-05	  2.399997403911e+01	  5.868305693642e-02	
+                12.5	  7.608967018345e-05	  7.566701713579e-05	  2.399992433280e+01	  8.822247450093e-02	
+             12.8333	  2.124941138848e-04	  2.114118443810e-04	  2.399978858791e+01	  1.302558794728e-01	
+             13.1667	  5.685367830447e-04	  5.658959579464e-04	  2.399943410371e+01	  1.888688939337e-01	
+                13.5	  1.456506511482e-03	  1.450373186789e-03	  2.399854962636e+01	  2.689568433448e-01	
+             13.8333	  3.570772370464e-03	  3.557230846911e-03	  2.399644276854e+01	  3.761696764497e-01	
+             14.1667	  8.372702448878e-03	  8.344318210639e-03	  2.399165568097e+01	  5.167554989985e-01	
+                14.5	  1.876668623866e-02	  1.871028306587e-02	  2.398128971585e+01	  6.972801618690e-01	
+             14.8333	  4.018855159260e-02	  4.008246070012e-02	  2.395991753788e+01	  9.242091443376e-01	
+             15.1667	  8.218587186998e-02	  8.199729506765e-02	  2.391800270312e+01	  1.203352315082e+00	
+                15.5	  1.604262489166e-01	  1.601100284779e-01	  2.383988996924e+01	  1.539191520807e+00	
+             15.8333	  2.987859018794e-01	  2.982865097159e-01	  2.370171348748e+01	  1.934133647610e+00	
+             16.1667	  5.307585250826e-01	  5.300169113002e-01	  2.346998308534e+01	  2.387754908516e+00	
+                16.5	  8.989956902585e-01	  8.979611508127e-01	  2.310203884528e+01	  2.896121734263e+00	
+             16.8333	  1.451582042860e+00	  1.450226361457e+00	  2.254977363414e+01	  3.451285434098e+00	
+             17.1666	  2.233972730531e+00	  2.232300602882e+00	  2.176769939234e+01	  4.041047732557e+00	
+                17.5	  3.276610345963e+00	  3.274658958341e+00	  2.072534103671e+01	  4.649079608373e+00	
+             17.8333	  4.580032364282e+00	  4.577856581130e+00	  1.942214341402e+01	  5.255445898751e+00	
+             18.1666	  6.101263068319e+00	  6.098911107813e+00	  1.790108888775e+01	  5.837544906621e+00	
+                18.5	  7.746550871479e+00	  7.744044086595e+00	  1.625595590970e+01	  6.371420572379e+00	
+             18.8333	  9.375124347455e+00	  9.372456106649e+00	  1.462754389060e+01	  6.833351769764e+00	
+             19.1666	  1.081616435426e+01	  1.081332243664e+01	  1.318667756164e+01	  7.201577340311e+00	
+                19.5	  1.189711476997e+01	  1.189411416972e+01	  1.210588582943e+01	  7.457984760704e+00	
+             19.8333	  1.247718192013e+01	  1.247408415262e+01	  1.152591584704e+01	  7.589581188882e+00	
diff --git a/ex12a.sel b/ex12a.sel
index 4ad41f40..74a0fb7c 100644
--- a/ex12a.sel
+++ b/ex12a.sel
@@ -1,46 +1,46 @@
               dist_x	                temp	             Na_mmol	              K_mmol	             Cl_mmol	            error_Cl	            error_Na	
                    0	  2.400000000000e+01	  2.400000000000e+01	  0.000000000000e+00	  2.400000000000e+01	
-                 0.5	  0.000000000000e+00	  0.000000000000e+00	  2.400000000010e+01	  0.000000000000e+00	
-                 1.5	  0.000000000000e+00	  0.000000000000e+00	  2.400000000010e+01	  0.000000000000e+00	
-                 2.5	  0.000000000000e+00	  0.000000000000e+00	  2.400000000010e+01	  0.000000000000e+00	
-                 3.5	  0.000000000000e+00	  0.000000000000e+00	  2.400000000010e+01	  0.000000000000e+00	
-                 4.5	  0.000000000000e+00	  0.000000000000e+00	  2.400000000010e+01	  0.000000000000e+00	
-                 5.5	  0.000000000000e+00	  0.000000000000e+00	  2.400000000010e+01	  0.000000000000e+00	
-                 6.5	  0.000000000000e+00	  0.000000000000e+00	  2.400000000010e+01	  0.000000000000e+00	
-                 7.5	  0.000000000000e+00	  0.000000000000e+00	  2.400000000010e+01	  0.000000000000e+00	
-                 8.5	  0.000000000000e+00	  0.000000000000e+00	  2.400000000010e+01	  0.000000000000e+00	
-                 9.5	  0.000000000000e+00	  0.000000000000e+00	  2.400000000010e+01	  0.000000000000e+00	
-                10.5	  0.000000000000e+00	  0.000000000000e+00	  2.400000000010e+01	  0.000000000000e+00	
-                11.5	  0.000000000000e+00	  0.000000000000e+00	  2.400000000010e+01	  0.000000000000e+00	
-                12.5	  0.000000000000e+00	  0.000000000000e+00	  2.400000000010e+01	  0.000000000000e+00	
-                13.5	  0.000000000000e+00	  0.000000000000e+00	  2.400000000010e+01	  0.000000000000e+00	
-                14.5	  0.000000000000e+00	  0.000000000000e+00	  2.400000000010e+01	  0.000000000000e+00	
-                15.5	  0.000000000000e+00	  0.000000000000e+00	  2.400000000010e+01	  0.000000000000e+00	
-                16.5	  0.000000000000e+00	  0.000000000000e+00	  2.400000000010e+01	  0.000000000000e+00	
-                17.5	  0.000000000000e+00	  0.000000000000e+00	  2.400000000010e+01	  0.000000000000e+00	
-                18.5	  0.000000000000e+00	  0.000000000000e+00	  2.400000000010e+01	  0.000000000000e+00	
+                 0.5	  0.000000000000e+00	  0.000000000000e+00	  2.400000000012e+01	  0.000000000000e+00	
+                 1.5	  0.000000000000e+00	  0.000000000000e+00	  2.400000000012e+01	  0.000000000000e+00	
+                 2.5	  0.000000000000e+00	  0.000000000000e+00	  2.400000000012e+01	  0.000000000000e+00	
+                 3.5	  0.000000000000e+00	  0.000000000000e+00	  2.400000000012e+01	  0.000000000000e+00	
+                 4.5	  0.000000000000e+00	  0.000000000000e+00	  2.400000000012e+01	  0.000000000000e+00	
+                 5.5	  0.000000000000e+00	  0.000000000000e+00	  2.400000000012e+01	  0.000000000000e+00	
+                 6.5	  0.000000000000e+00	  0.000000000000e+00	  2.400000000012e+01	  0.000000000000e+00	
+                 7.5	  0.000000000000e+00	  0.000000000000e+00	  2.400000000012e+01	  0.000000000000e+00	
+                 8.5	  0.000000000000e+00	  0.000000000000e+00	  2.400000000012e+01	  0.000000000000e+00	
+                 9.5	  0.000000000000e+00	  0.000000000000e+00	  2.400000000012e+01	  0.000000000000e+00	
+                10.5	  0.000000000000e+00	  0.000000000000e+00	  2.400000000012e+01	  0.000000000000e+00	
+                11.5	  0.000000000000e+00	  0.000000000000e+00	  2.400000000012e+01	  0.000000000000e+00	
+                12.5	  0.000000000000e+00	  0.000000000000e+00	  2.400000000012e+01	  0.000000000000e+00	
+                13.5	  0.000000000000e+00	  0.000000000000e+00	  2.400000000012e+01	  0.000000000000e+00	
+                14.5	  0.000000000000e+00	  0.000000000000e+00	  2.400000000012e+01	  0.000000000000e+00	
+                15.5	  0.000000000000e+00	  0.000000000000e+00	  2.400000000012e+01	  0.000000000000e+00	
+                16.5	  0.000000000000e+00	  0.000000000000e+00	  2.400000000012e+01	  0.000000000000e+00	
+                17.5	  0.000000000000e+00	  0.000000000000e+00	  2.400000000012e+01	  0.000000000000e+00	
+                18.5	  0.000000000000e+00	  0.000000000000e+00	  2.400000000012e+01	  0.000000000000e+00	
                 19.5	  2.400000000000e+01	  2.400000000000e+01	  0.000000000000e+00	  2.400000000000e+01	
                    0	  2.400000000000e+01	  2.400000000000e+01	  0.000000000000e+00	  2.400000000000e+01	 -2.400000337355e-11	 -2.400000684299e-11	
-                 0.5	  1.686181418171e+01	  1.686133609177e+01	  7.138663899854e+00	  2.011377529319e+01	  4.381717856952e-06	  5.068336357464e-04	
-                 1.5	  6.421492325340e+00	  6.419558988189e+00	  1.758044099840e+01	  1.294968671940e+01	  1.730376476416e-05	  5.127073405313e-04	
-                 2.5	  1.759908542190e+00	  1.758534659759e+00	  2.224146533044e+01	  7.342808261286e+00	  3.561257293540e-05	  9.186006161036e-05	
-                 3.5	  3.571924633149e-01	  3.567054178264e-01	  2.364329457693e+01	  3.623408283676e+00	  4.959925524514e-05	 -3.682506955347e-05	
-                 4.5	  5.490209784602e-02	  5.479279662416e-02	  2.394520720113e+01	  1.538555967128e+00	  5.006313596864e-05	 -1.968447681416e-05	
-                 5.5	  6.484238384543e-03	  6.467124486998e-03	  2.399353287476e+01	  5.556625533105e-01	  3.820767165789e-05	 -4.051252484614e-06	
-                 6.5	  5.926340099388e-04	  5.906785140030e-04	  2.399940932133e+01	  1.684990632467e-01	  2.262672987221e-05	 -4.873052767777e-07	
-                 7.5	  4.190926759329e-05	  4.174299654826e-05	  2.399995825704e+01	  4.224784404200e-02	  1.054699173428e-05	 -3.900783491551e-08	
-                 8.5	  2.276345752225e-06	  2.265781717011e-06	  2.399999773430e+01	  8.664946370886e-03	  3.823149392516e-06	 -2.221207693063e-09	
-                 9.5	  1.396593678491e-07	  1.389123928275e-07	  2.399999986118e+01	  2.055609847092e-03	
-                10.5	  1.138869022165e-06	  1.133447609651e-06	  2.399999886664e+01	  4.374443607422e-03	
-                11.5	  2.090811414807e-05	  2.082226931298e-05	  2.399997917780e+01	  2.044715368546e-02	
-                12.5	  2.951795283095e-04	  2.941575642002e-04	  2.399970584241e+01	  7.995922685932e-02	
-                13.5	  3.221164571556e-03	  3.212049565193e-03	  2.399678795014e+01	  2.567109777338e-01	
-                14.5	  2.715473190776e-02	  2.709461903675e-02	  2.397290538002e+01	  6.850286499837e-01	
-                15.5	  1.753541124074e-01	  1.750694114109e-01	  2.382493058642e+01	  1.533872870595e+00	
-                16.5	  8.525032219987e-01	  8.515834471049e-01	  2.314841654903e+01	  2.902126148036e+00	
-                17.5	  3.032149930886e+00	  3.030261194920e+00	  2.096973880000e+01	  4.663139220088e+00	
-                18.5	  7.550952819370e+00	  7.548456392624e+00	  1.645154360352e+01	  6.385483516912e+00	
-                19.5	  1.235834674267e+01	  1.235529368931e+01	  1.164470631041e+01	  7.468268986451e+00	
+                 0.5	  1.686181418171e+01	  1.686133609177e+01	  7.138663899857e+00	  2.011377529319e+01	  4.381717856911e-06	  5.068336357465e-04	
+                 1.5	  6.421492325340e+00	  6.419558988190e+00	  1.758044099841e+01	  1.294968671940e+01	  1.730376476405e-05	  5.127073405303e-04	
+                 2.5	  1.759908542190e+00	  1.758534659760e+00	  2.224146533045e+01	  7.342808261286e+00	  3.561257293522e-05	  9.186006160950e-05	
+                 3.5	  3.571924633149e-01	  3.567054178272e-01	  2.364329457695e+01	  3.623408283676e+00	  4.959925524492e-05	 -3.682506955420e-05	
+                 4.5	  5.490209784602e-02	  5.479279662349e-02	  2.394520720116e+01	  1.538555967128e+00	  5.006313596843e-05	 -1.968447681349e-05	
+                 5.5	  6.484238384543e-03	  6.467124486913e-03	  2.399353287478e+01	  5.556625533107e-01	  3.820767165772e-05	 -4.051252484529e-06	
+                 6.5	  5.926340099388e-04	  5.906785139699e-04	  2.399940932136e+01	  1.684990632468e-01	  2.262672987207e-05	 -4.873052767447e-07	
+                 7.5	  4.190926759329e-05	  4.174299653563e-05	  2.399995825706e+01	  4.224784404205e-02	  1.054699173424e-05	 -3.900783490287e-08	
+                 8.5	  2.276345752225e-06	  2.265781715229e-06	  2.399999773432e+01	  8.664946370898e-03	  3.823149392504e-06	 -2.221207691281e-09	
+                 9.5	  1.396593678491e-07	  1.389123927339e-07	  2.399999986120e+01	  2.055609847093e-03	
+                10.5	  1.138869022165e-06	  1.133447608928e-06	  2.399999886666e+01	  4.374443607424e-03	
+                11.5	  2.090811414807e-05	  2.082226930681e-05	  2.399997917782e+01	  2.044715368547e-02	
+                12.5	  2.951795283095e-04	  2.941575641842e-04	  2.399970584244e+01	  7.995922685934e-02	
+                13.5	  3.221164571556e-03	  3.212049565156e-03	  2.399678795017e+01	  2.567109777338e-01	
+                14.5	  2.715473190776e-02	  2.709461903648e-02	  2.397290538005e+01	  6.850286499837e-01	
+                15.5	  1.753541124074e-01	  1.750694114115e-01	  2.382493058644e+01	  1.533872870595e+00	
+                16.5	  8.525032219987e-01	  8.515834471066e-01	  2.314841654904e+01	  2.902126148036e+00	
+                17.5	  3.032149930886e+00	  3.030261194922e+00	  2.096973880002e+01	  4.663139220088e+00	
+                18.5	  7.550952819370e+00	  7.548456392627e+00	  1.645154360353e+01	  6.385483516912e+00	
+                19.5	  1.235834674267e+01	  1.235529368932e+01	  1.164470631042e+01	  7.468268986451e+00	
             0.166667	  0.000000000000e+00	  0.000000000000e+00	  2.400000000000e+01	  0.000000000000e+00	
                  0.5	  0.000000000000e+00	  0.000000000000e+00	  2.400000000000e+01	  0.000000000000e+00	
             0.833333	  0.000000000000e+00	  0.000000000000e+00	  2.400000000000e+01	  0.000000000000e+00	
@@ -101,64 +101,64 @@
              19.1667	  2.400000000000e+01	  2.400000000000e+01	  0.000000000000e+00	  2.400000000000e+01	
                 19.5	  2.400000000000e+01	  2.400000000000e+01	  0.000000000000e+00	  2.400000000000e+01	
              19.8333	  2.400000000000e+01	  2.400000000000e+01	  0.000000000000e+00	  2.400000000000e+01	
-            0.166667	  2.173421305774e+01	  2.173403386063e+01	  2.265966136452e+00	  2.269804666231e+01	
-                 0.5	  1.732877229921e+01	  1.732818349806e+01	  6.671816494265e+00	  2.011806700218e+01	  9.000885942481e-08	  3.998622946025e-05	
-            0.833333	  1.328083118520e+01	  1.327977600374e+01	  1.072022398538e+01	  1.760855984595e+01	
-             1.16667	  9.764783867926e+00	  9.763295612551e+00	  1.423670437487e+01	  1.521226338238e+01	
-                 1.5	  6.876979953496e+00	  6.875203671273e+00	  1.712479631572e+01	  1.296594983169e+01	  1.040652470932e-06	  5.706265744738e-05	
-             1.83333	  4.633445178267e+00	  4.631592230628e+00	  1.936840775690e+01	  1.089878644681e+01	
-             2.16667	  2.983957613890e+00	  2.982233846716e+00	  2.101776614196e+01	  9.031332911150e+00	
-                 2.5	  1.835670035543e+00	  1.834219344984e+00	  2.216578064517e+01	  7.375218041922e+00	  3.202792299458e-06	  1.617537638523e-05	
-             2.83333	  1.078309641974e+00	  1.077193213980e+00	  2.292280677773e+01	  5.933464823767e+00	
-             3.16667	  6.047271174932e-01	  6.039348411906e-01	  2.339606515204e+01	  4.701369003156e+00	
-                 3.5	  3.237687664602e-01	  3.232468743679e-01	  2.367675312023e+01	  3.667790507028e+00	  5.217031892212e-06	 -3.366526094922e-06	
-             3.83333	  1.655091654568e-01	  1.651883636811e-01	  2.383481163211e+01	  2.816693051604e+00	
-             4.16667	  8.080184013938e-02	  8.061704168687e-02	  2.391938295510e+01	  2.128765894911e+00	
-                 4.5	  3.768529740313e-02	  3.758518697825e-02	  2.396241481061e+01	  1.582979760724e+00	  5.639342372492e-06	 -2.476867168244e-06	
-             4.83333	  1.679748180460e-02	  1.674633341902e-02	  2.398325366481e+01	  1.157961083143e+00	
-             5.16667	  7.158658677381e-03	  7.133952391644e-03	  2.399286604633e+01	  8.331082803354e-01	
-                 5.5	  2.918406918575e-03	  2.907101078212e-03	  2.399709289802e+01	  5.894142528789e-01	  4.455972089512e-06	 -4.912290758281e-07	
-             5.83333	  1.138704484326e-03	  1.133794318823e-03	  2.399886620505e+01	  4.099953343114e-01	
-             6.16667	  4.254614095066e-04	  4.234343206137e-04	  2.399957656525e+01	  2.803548753976e-01	
-                 6.5	  1.523110829998e-04	  1.515144739607e-04	  2.399984848524e+01	  1.884278508358e-01	  2.697942283073e-06	 -4.814123673548e-08	
-             6.83333	  5.227158937090e-05	  5.197321123247e-05	  2.399994802660e+01	  1.244614394110e-01	
-             7.16667	  1.720693832796e-05	  1.710029263504e-05	  2.399998289958e+01	  8.078687428981e-02	
-                 7.5	  5.436060938942e-06	  5.399649415898e-06	  2.399999460027e+01	  5.153218579103e-02	  1.262649985252e-06	 -2.664487783141e-09	
-             7.83333	  1.649088196500e-06	  1.637200882995e-06	  2.399999836275e+01	  3.231618817631e-02	
-             8.16667	  4.806358161413e-07	  4.769214798035e-07	  2.399999952305e+01	  1.995341519604e-02	
-                 8.5	  1.346685591699e-07	  1.335566766312e-07	  2.399999986642e+01	  1.218943044882e-02	  2.986653145795e-07	 -8.898265268248e-11	
-             8.83333	  3.634651795932e-08	  3.602679113545e-08	  2.399999996396e+01	  7.477181955864e-03	
-             9.16667	  9.688299811041e-09	  9.597461159246e-09	  2.399999999039e+01	  4.798414843917e-03	
-                 9.5	  3.521245211305e-09	  3.486098607351e-09	  2.399999999651e+01	  3.529705336616e-03	
-             9.83333	  5.266729327194e-09	  5.215572366278e-09	  2.399999999478e+01	  3.350197792357e-03	
-             10.1667	  1.826814043527e-08	  1.810189577526e-08	  2.399999998189e+01	  4.187174719459e-03	
-                10.5	  6.734157443551e-08	  6.676539459886e-08	  2.399999993322e+01	  6.195634766519e-03	
-             10.8333	  2.402572726978e-07	  2.383277400061e-07	  2.399999976166e+01	  9.768547401637e-03	
-             11.1667	  8.242629303642e-07	  8.180679126566e-07	  2.399999918191e+01	  1.557488011882e-02	
-                11.5	  2.716856872536e-06	  2.697812059732e-06	  2.399999730215e+01	  2.462240289906e-02	
-             11.8333	  8.598766108992e-06	  8.542755015543e-06	  2.399999145719e+01	  3.834130428025e-02	
-             12.1667	  2.611765409409e-05	  2.596020332213e-05	  2.399997403971e+01	  5.868256892109e-02	
-                12.5	  7.608821448518e-05	  7.566556929143e-05	  2.399992433429e+01	  8.822180939210e-02	
-             12.8333	  2.124903883306e-04	  2.114081368791e-04	  2.399978859166e+01	  1.302549940497e-01	
-             13.1667	  5.685276981636e-04	  5.658869124423e-04	  2.399943411280e+01	  1.888677435760e-01	
-                13.5	  1.456485428304e-03	  1.450352184743e-03	  2.399854964740e+01	  2.689553860821e-01	
-             13.8333	  3.570725868134e-03	  3.557184501357e-03	  2.399644281492e+01	  3.761678784769e-01	
-             14.1667	  8.372605104386e-03	  8.344221152564e-03	  2.399165577806e+01	  5.167533414733e-01	
-                14.5	  1.876649315304e-02	  1.871009047208e-02	  2.398128990847e+01	  6.972776485204e-01	
-             14.8333	  4.018818935056e-02	  4.008209924661e-02	  2.395991789935e+01	  9.242063091066e-01	
-             15.1667	  8.218523045868e-02	  8.199665482934e-02	  2.391800334337e+01	  1.203349228728e+00	
-                15.5	  1.604251797218e-01	  1.601089608909e-01	  2.383989103683e+01	  1.539188295218e+00	
-             15.8333	  2.987842293275e-01	  2.982848391787e-01	  2.370171515802e+01	  1.934130436525e+00	
-             16.1667	  5.307560799654e-01	  5.300144684670e-01	  2.346998552817e+01	  2.387751903539e+00	
-                16.5	  8.989923689127e-01	  8.979578317801e-01	  2.310204216431e+01	  2.896119155486e+00	
-             16.8333	  1.451577886699e+00	  1.450222207355e+00	  2.254977778824e+01	  3.451283515303e+00	
-             17.1667	  2.233968006248e+00	  2.232295880177e+00	  2.176770411504e+01	  4.041046701772e+00	
-                17.5	  3.276605593426e+00	  3.274654206826e+00	  2.072534578822e+01	  4.649079665430e+00	
-             17.8333	  4.580028375190e+00	  4.577852592597e+00	  1.942214740254e+01	  5.255447192243e+00	
-             18.1667	  6.101260771518e+00	  6.098908811274e+00	  1.790109118428e+01	  5.837547513122e+00	
-                18.5	  7.746551131291e+00	  7.744044346459e+00	  1.625595564982e+01	  6.371424480909e+00	
-             18.8333	  9.375127720227e+00	  9.372459479193e+00	  1.462754051805e+01	  6.833356874077e+00	
-             19.1667	  1.081617087842e+01	  1.081332896013e+01	  1.318667103814e+01	  7.201583440738e+00	
-                19.5	  1.189712386893e+01	  1.189412326748e+01	  1.210587673167e+01	  7.457991576092e+00	
-             19.8333	  1.247719246828e+01	  1.247409469920e+01	  1.152590530045e+01	  7.589588377780e+00	
+            0.166667	  2.173421305774e+01	  2.173403386062e+01	  2.265966136452e+00	  2.269804666230e+01	
+                 0.5	  1.732877229921e+01	  1.732818349805e+01	  6.671816494264e+00	  2.011806700216e+01	  9.000888655936e-08	  3.998622946965e-05	
+            0.833333	  1.328083118520e+01	  1.327977600372e+01	  1.072022398538e+01	  1.760855984591e+01	
+             1.16667	  9.764783867926e+00	  9.763295612541e+00	  1.423670437486e+01	  1.521226338233e+01	
+                 1.5	  6.876979953496e+00	  6.875203671269e+00	  1.712479631571e+01	  1.296594983166e+01	  1.040652508347e-06	  5.706265745151e-05	
+             1.83333	  4.633445178267e+00	  4.631592230628e+00	  1.936840775689e+01	  1.089878644678e+01	
+             2.16667	  2.983957613890e+00	  2.982233846720e+00	  2.101776614195e+01	  9.031332911126e+00	
+                 2.5	  1.835670035543e+00	  1.834219344991e+00	  2.216578064515e+01	  7.375218041904e+00	  3.202792317384e-06	  1.617537637820e-05	
+             2.83333	  1.078309641974e+00	  1.077193213990e+00	  2.292280677772e+01	  5.933464823754e+00	
+             3.16667	  6.047271174932e-01	  6.039348412011e-01	  2.339606515202e+01	  4.701369003147e+00	
+                 3.5	  3.237687664602e-01	  3.232468743784e-01	  2.367675312021e+01	  3.667790507022e+00	  5.217031898322e-06	 -3.366526105468e-06	
+             3.83333	  1.655091654568e-01	  1.651883636903e-01	  2.383481163209e+01	  2.816693051599e+00	
+             4.16667	  8.080184013938e-02	  8.061704169374e-02	  2.391938295507e+01	  2.128765894909e+00	
+                 4.5	  3.768529740313e-02	  3.758518698196e-02	  2.396241481059e+01	  1.582979760722e+00	  5.639342374260e-06	 -2.476867171957e-06	
+             4.83333	  1.679748180460e-02	  1.674633341958e-02	  2.398325366478e+01	  1.157961083142e+00	
+             5.16667	  7.158658677381e-03	  7.133952389501e-03	  2.399286604629e+01	  8.331082803344e-01	
+                 5.5	  2.918406918575e-03	  2.907101076281e-03	  2.399709289797e+01	  5.894142528778e-01	  4.455972090574e-06	 -4.912290738971e-07	
+             5.83333	  1.138704484326e-03	  1.133794317495e-03	  2.399886620500e+01	  4.099953343102e-01	
+             6.16667	  4.254614095066e-04	  4.234343197745e-04	  2.399957656520e+01	  2.803548753963e-01	
+                 6.5	  1.523110829998e-04	  1.515144734559e-04	  2.399984848518e+01	  1.884278508342e-01	  2.697942284667e-06	 -4.814123623066e-08	
+             6.83333	  5.227158937090e-05	  5.197321094117e-05	  2.399994802654e+01	  1.244614394092e-01	
+             7.16667	  1.720693832796e-05	  1.710029247352e-05	  2.399998289953e+01	  8.078687428780e-02	
+                 7.5	  5.436060938942e-06	  5.399649329853e-06	  2.399999460021e+01	  5.153218578890e-02	  1.262649987381e-06	 -2.664487697096e-09	
+             7.83333	  1.649088196500e-06	  1.637200839026e-06	  2.399999836269e+01	  3.231618817415e-02	
+             8.16667	  4.806358161413e-07	  4.769214583283e-07	  2.399999952299e+01	  1.995341519396e-02	
+                 8.5	  1.346685591699e-07	  1.335566667217e-07	  2.399999986637e+01	  1.218943044689e-02	  2.986653165113e-07	 -8.898264277299e-11	
+             8.83333	  3.634651795932e-08	  3.602678702572e-08	  2.399999996391e+01	  7.477181954098e-03	
+             9.16667	  9.688299811041e-09	  9.597459993551e-09	  2.399999999035e+01	  4.798414842273e-03	
+                 9.5	  3.521245211305e-09	  3.486099726033e-09	  2.399999999646e+01	  3.529705335038e-03	
+             9.83333	  5.266729327194e-09	  5.215573622272e-09	  2.399999999473e+01	  3.350197790833e-03	
+             10.1667	  1.826814043527e-08	  1.810189407769e-08	  2.399999998184e+01	  4.187174718005e-03	
+                10.5	  6.734157443551e-08	  6.676538891465e-08	  2.399999993318e+01	  6.195634765137e-03	
+             10.8333	  2.402572726978e-07	  2.383277269947e-07	  2.399999976161e+01	  9.768547400295e-03	
+             11.1667	  8.242629303642e-07	  8.180678855293e-07	  2.399999918186e+01	  1.557488011750e-02	
+                11.5	  2.716856872536e-06	  2.697812006066e-06	  2.399999730210e+01	  2.462240289775e-02	
+             11.8333	  8.598766108992e-06	  8.542754913983e-06	  2.399999145713e+01	  3.834130427899e-02	
+             12.1667	  2.611765409409e-05	  2.596020313789e-05	  2.399997403965e+01	  5.868256891991e-02	
+                12.5	  7.608821448518e-05	  7.566556897109e-05	  2.399992433424e+01	  8.822180939102e-02	
+             12.8333	  2.124903883306e-04	  2.114081363477e-04	  2.399978859161e+01	  1.302549940488e-01	
+             13.1667	  5.685276981636e-04	  5.658869116205e-04	  2.399943411275e+01	  1.888677435751e-01	
+                13.5	  1.456485428304e-03	  1.450352183710e-03	  2.399854964736e+01	  2.689553860813e-01	
+             13.8333	  3.570725868134e-03	  3.557184501303e-03	  2.399644281489e+01	  3.761678784761e-01	
+             14.1667	  8.372605104386e-03	  8.344221154090e-03	  2.399165577803e+01	  5.167533414725e-01	
+                14.5	  1.876649315304e-02	  1.871009047534e-02	  2.398128990844e+01	  6.972776485195e-01	
+             14.8333	  4.018818935056e-02	  4.008209925142e-02	  2.395991789933e+01	  9.242063091055e-01	
+             15.1667	  8.218523045868e-02	  8.199665483520e-02	  2.391800334335e+01	  1.203349228726e+00	
+                15.5	  1.604251797218e-01	  1.601089608972e-01	  2.383989103682e+01	  1.539188295216e+00	
+             15.8333	  2.987842293275e-01	  2.982848391849e-01	  2.370171515801e+01	  1.934130436523e+00	
+             16.1667	  5.307560799654e-01	  5.300144684729e-01	  2.346998552817e+01	  2.387751903536e+00	
+                16.5	  8.989923689127e-01	  8.979578317854e-01	  2.310204216430e+01	  2.896119155483e+00	
+             16.8333	  1.451577886699e+00	  1.450222207360e+00	  2.254977778823e+01	  3.451283515299e+00	
+             17.1667	  2.233968006248e+00	  2.232295880183e+00	  2.176770411504e+01	  4.041046701768e+00	
+                17.5	  3.276605593426e+00	  3.274654206834e+00	  2.072534578821e+01	  4.649079665426e+00	
+             17.8333	  4.580028375190e+00	  4.577852592607e+00	  1.942214740254e+01	  5.255447192237e+00	
+             18.1667	  6.101260771518e+00	  6.098908811286e+00	  1.790109118428e+01	  5.837547513116e+00	
+                18.5	  7.746551131291e+00	  7.744044346473e+00	  1.625595564982e+01	  6.371424480902e+00	
+             18.8333	  9.375127720227e+00	  9.372459479205e+00	  1.462754051805e+01	  6.833356874070e+00	
+             19.1667	  1.081617087842e+01	  1.081332896014e+01	  1.318667103814e+01	  7.201583440730e+00	
+                19.5	  1.189712386893e+01	  1.189412326749e+01	  1.210587673166e+01	  7.457991576084e+00	
+             19.8333	  1.247719246828e+01	  1.247409469920e+01	  1.152590530045e+01	  7.589588377772e+00	
                  -99	  2.500000000000e+01	  0.000000000000e+00	  0.000000000000e+00	  0.000000000000e+00	
diff --git a/ex13a.out b/ex13a.out
index 2bfcc91d..83ef0187 100644
--- a/ex13a.out
+++ b/ex13a.out
@@ -55,7 +55,7 @@ Initial solution 0.
 ----------------------------Description of solution----------------------------
 
                                        pH  =   7.000    
-                                       pe  =  13.622      Equilibrium with O2(g)
+                                       pe  =  13.618      Equilibrium with O2(g)
       Specific Conductance (µS/cm,  25°C)  = 191
                           Density (g/cm³)  =   0.99712
                                Volume (L)  =   1.00302
@@ -83,7 +83,7 @@ Cl            1.000e-03
    Cl-             1.000e-03   9.576e-04    -3.000    -3.019    -0.019     18.08
    HCl             3.294e-11   3.299e-11   -10.482   -10.482     0.001     (0)  
 H(0)          0.000e+00
-   H2              0.000e+00   0.000e+00   -44.394   -44.394     0.000     28.61
+   H2              0.000e+00   0.000e+00   -44.385   -44.385     0.000     28.61
 N(5)          1.000e-03
    NO3-            1.000e-03   9.572e-04    -3.000    -3.019    -0.019     29.50
 Na            1.000e-03
@@ -95,7 +95,7 @@ O(0)          5.110e-04
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
-  H2(g)           -41.29    -44.39   -3.10  H2
+  H2(g)           -41.28    -44.39   -3.10  H2
   H2O(g)           -1.50     -0.00    1.50  H2O
   Halite           -7.61     -6.04    1.57  NaCl
   O2(g)            -0.70     -3.59   -2.89  O2	 Pressure   0.2 atm, phi 1.000
@@ -141,7 +141,7 @@ Initial solution 1.
 ----------------------------Description of solution----------------------------
 
                                        pH  =   7.000    
-                                       pe  =  13.622      Equilibrium with O2(g)
+                                       pe  =  13.618      Equilibrium with O2(g)
       Specific Conductance (µS/cm,  25°C)  = 141
                           Density (g/cm³)  =   0.99711
                                Volume (L)  =   1.00301
@@ -166,7 +166,7 @@ Initial solution 1.
    H+              1.035e-07   1.000e-07    -6.985    -7.000    -0.015      0.00
    H2O             5.551e+01   1.000e+00     1.744    -0.000     0.000     18.07
 H(0)          0.000e+00
-   H2              0.000e+00   0.000e+00   -44.394   -44.394     0.000     28.61
+   H2              0.000e+00   0.000e+00   -44.385   -44.385     0.000     28.61
 K             1.000e-03
    K+              1.000e-03   9.649e-04    -3.000    -3.016    -0.016      9.01
 N(5)          1.000e-03
@@ -178,7 +178,7 @@ O(0)          5.111e-04
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
-  H2(g)           -41.29    -44.39   -3.10  H2
+  H2(g)           -41.28    -44.39   -3.10  H2
   H2O(g)           -1.50     -0.00    1.50  H2O
   O2(g)            -0.70     -3.59   -2.89  O2	 Pressure   0.2 atm, phi 1.000
 
@@ -215,7 +215,7 @@ X                1.000e-03 mol
 	Species             Moles      alents      Fraction     Gamma
 
 	KX                1.000e-03   1.000e-03   1.000e+00    -0.016
-	NH4X              5.034e-63   5.034e-63   5.034e-60    -0.016
+	NH4X              5.455e-63   5.455e-63   5.455e-60    -0.016
 
 -----------------------------Solution composition------------------------------
 
@@ -227,7 +227,7 @@ X                1.000e-03 mol
 ----------------------------Description of solution----------------------------
 
                                        pH  =   7.000      Charge balance
-                                       pe  =  13.622      Adjusted to redox equilibrium
+                                       pe  =  13.618      Adjusted to redox equilibrium
       Specific Conductance (µS/cm,  25°C)  = 141
                           Density (g/cm³)  =   0.99711
                                Volume (L)  =   1.00301
@@ -252,16 +252,16 @@ X                1.000e-03 mol
    H+              1.035e-07   1.000e-07    -6.985    -7.000    -0.015      0.00
    H2O             5.551e+01   1.000e+00     1.744    -0.000     0.000     18.07
 H(0)          0.000e+00
-   H2              0.000e+00   0.000e+00   -44.394   -44.394     0.000     28.61
+   H2              0.000e+00   0.000e+00   -44.385   -44.385     0.000     28.61
 K             1.000e-03
    K+              1.000e-03   9.649e-04    -3.000    -3.016    -0.016      9.01
 N(-3)         0.000e+00
-   NH4+            0.000e+00   0.000e+00   -62.898   -62.914    -0.016     17.89
-   NH3             0.000e+00   0.000e+00   -65.158   -65.158     0.000     24.42
-N(0)          1.351e-19
-   N2              6.757e-20   6.759e-20   -19.170   -19.170     0.000     29.29
-N(3)          2.120e-16
-   NO2-            2.120e-16   2.045e-16   -15.674   -15.689    -0.016     24.97
+   NH4+            0.000e+00   0.000e+00   -62.863   -62.879    -0.016     17.89
+   NH3             0.000e+00   0.000e+00   -65.123   -65.123     0.000     24.42
+N(0)          1.494e-19
+   N2              7.471e-20   7.473e-20   -19.127   -19.127     0.000     29.29
+N(3)          2.163e-16
+   NO2-            2.163e-16   2.086e-16   -15.665   -15.681    -0.016     24.97
 N(5)          1.000e-03
    NO3-            1.000e-03   9.647e-04    -3.000    -3.016    -0.016     29.49
 O(0)          5.111e-04
@@ -271,10 +271,10 @@ O(0)          5.111e-04
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
-  H2(g)           -41.29    -44.39   -3.10  H2
+  H2(g)           -41.28    -44.39   -3.10  H2
   H2O(g)           -1.50     -0.00    1.50  H2O
-  N2(g)           -15.99    -19.17   -3.18  N2
-  NH3(g)          -66.95    -65.16    1.80  NH3
+  N2(g)           -15.95    -19.13   -3.18  N2
+  NH3(g)          -66.92    -65.12    1.80  NH3
   O2(g)            -0.70     -3.59   -2.89  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
diff --git a/ex13ac.out b/ex13ac.out
index 80af4cc0..1e3746be 100644
--- a/ex13ac.out
+++ b/ex13ac.out
@@ -55,7 +55,7 @@ Initial solution 0.
 ----------------------------Description of solution----------------------------
 
                                        pH  =   7.000    
-                                       pe  =  13.622      Equilibrium with O2(g)
+                                       pe  =  13.618      Equilibrium with O2(g)
       Specific Conductance (µS/cm,  25°C)  = 191
                           Density (g/cm³)  =   0.99712
                                Volume (L)  =   1.00302
@@ -83,7 +83,7 @@ Cl            1.000e-03
    Cl-             1.000e-03   9.576e-04    -3.000    -3.019    -0.019     18.08
    HCl             3.294e-11   3.299e-11   -10.482   -10.482     0.001     (0)  
 H(0)          0.000e+00
-   H2              0.000e+00   0.000e+00   -44.394   -44.394     0.000     28.61
+   H2              0.000e+00   0.000e+00   -44.385   -44.385     0.000     28.61
 N(5)          1.000e-03
    NO3-            1.000e-03   9.572e-04    -3.000    -3.019    -0.019     29.50
 Na            1.000e-03
@@ -95,7 +95,7 @@ O(0)          5.110e-04
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
-  H2(g)           -41.29    -44.39   -3.10  H2
+  H2(g)           -41.28    -44.39   -3.10  H2
   H2O(g)           -1.50     -0.00    1.50  H2O
   Halite           -7.61     -6.04    1.57  NaCl
   O2(g)            -0.70     -3.59   -2.89  O2	 Pressure   0.2 atm, phi 1.000
@@ -141,7 +141,7 @@ Initial solution 1.
 ----------------------------Description of solution----------------------------
 
                                        pH  =   7.000    
-                                       pe  =  13.622      Equilibrium with O2(g)
+                                       pe  =  13.618      Equilibrium with O2(g)
       Specific Conductance (µS/cm,  25°C)  = 141
                           Density (g/cm³)  =   0.99711
                                Volume (L)  =   1.00301
@@ -166,7 +166,7 @@ Initial solution 1.
    H+              1.035e-07   1.000e-07    -6.985    -7.000    -0.015      0.00
    H2O             5.551e+01   1.000e+00     1.744    -0.000     0.000     18.07
 H(0)          0.000e+00
-   H2              0.000e+00   0.000e+00   -44.394   -44.394     0.000     28.61
+   H2              0.000e+00   0.000e+00   -44.385   -44.385     0.000     28.61
 K             1.000e-03
    K+              1.000e-03   9.649e-04    -3.000    -3.016    -0.016      9.01
 N(5)          1.000e-03
@@ -178,7 +178,7 @@ O(0)          5.111e-04
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
-  H2(g)           -41.29    -44.39   -3.10  H2
+  H2(g)           -41.28    -44.39   -3.10  H2
   H2O(g)           -1.50     -0.00    1.50  H2O
   O2(g)            -0.70     -3.59   -2.89  O2	 Pressure   0.2 atm, phi 1.000
 
@@ -215,7 +215,7 @@ X                1.000e-03 mol
 	Species             Moles      alents      Fraction     Gamma
 
 	KX                1.000e-03   1.000e-03   1.000e+00    -0.016
-	NH4X              5.034e-63   5.034e-63   5.034e-60    -0.016
+	NH4X              5.455e-63   5.455e-63   5.455e-60    -0.016
 
 -----------------------------Solution composition------------------------------
 
@@ -227,7 +227,7 @@ X                1.000e-03 mol
 ----------------------------Description of solution----------------------------
 
                                        pH  =   7.000      Charge balance
-                                       pe  =  13.622      Adjusted to redox equilibrium
+                                       pe  =  13.618      Adjusted to redox equilibrium
       Specific Conductance (µS/cm,  25°C)  = 141
                           Density (g/cm³)  =   0.99711
                                Volume (L)  =   1.00301
@@ -252,16 +252,16 @@ X                1.000e-03 mol
    H+              1.035e-07   1.000e-07    -6.985    -7.000    -0.015      0.00
    H2O             5.551e+01   1.000e+00     1.744    -0.000     0.000     18.07
 H(0)          0.000e+00
-   H2              0.000e+00   0.000e+00   -44.394   -44.394     0.000     28.61
+   H2              0.000e+00   0.000e+00   -44.385   -44.385     0.000     28.61
 K             1.000e-03
    K+              1.000e-03   9.649e-04    -3.000    -3.016    -0.016      9.01
 N(-3)         0.000e+00
-   NH4+            0.000e+00   0.000e+00   -62.898   -62.914    -0.016     17.89
-   NH3             0.000e+00   0.000e+00   -65.158   -65.158     0.000     24.42
-N(0)          1.351e-19
-   N2              6.757e-20   6.759e-20   -19.170   -19.170     0.000     29.29
-N(3)          2.120e-16
-   NO2-            2.120e-16   2.045e-16   -15.674   -15.689    -0.016     24.97
+   NH4+            0.000e+00   0.000e+00   -62.863   -62.879    -0.016     17.89
+   NH3             0.000e+00   0.000e+00   -65.123   -65.123     0.000     24.42
+N(0)          1.494e-19
+   N2              7.471e-20   7.473e-20   -19.127   -19.127     0.000     29.29
+N(3)          2.163e-16
+   NO2-            2.163e-16   2.086e-16   -15.665   -15.681    -0.016     24.97
 N(5)          1.000e-03
    NO3-            1.000e-03   9.647e-04    -3.000    -3.016    -0.016     29.49
 O(0)          5.111e-04
@@ -271,10 +271,10 @@ O(0)          5.111e-04
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
-  H2(g)           -41.29    -44.39   -3.10  H2
+  H2(g)           -41.28    -44.39   -3.10  H2
   H2O(g)           -1.50     -0.00    1.50  H2O
-  N2(g)           -15.99    -19.17   -3.18  N2
-  NH3(g)          -66.95    -65.16    1.80  NH3
+  N2(g)           -15.95    -19.13   -3.18  N2
+  NH3(g)          -66.92    -65.12    1.80  NH3
   O2(g)            -0.70     -3.59   -2.89  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
diff --git a/ex13b.out b/ex13b.out
index d4289e43..4880bf4e 100644
--- a/ex13b.out
+++ b/ex13b.out
@@ -55,7 +55,7 @@ Initial solution 0.
 ----------------------------Description of solution----------------------------
 
                                        pH  =   7.000    
-                                       pe  =  13.622      Equilibrium with O2(g)
+                                       pe  =  13.618      Equilibrium with O2(g)
       Specific Conductance (µS/cm,  25°C)  = 191
                           Density (g/cm³)  =   0.99712
                                Volume (L)  =   1.00302
@@ -83,7 +83,7 @@ Cl            1.000e-03
    Cl-             1.000e-03   9.576e-04    -3.000    -3.019    -0.019     18.08
    HCl             3.294e-11   3.299e-11   -10.482   -10.482     0.001     (0)  
 H(0)          0.000e+00
-   H2              0.000e+00   0.000e+00   -44.394   -44.394     0.000     28.61
+   H2              0.000e+00   0.000e+00   -44.385   -44.385     0.000     28.61
 N(5)          1.000e-03
    NO3-            1.000e-03   9.572e-04    -3.000    -3.019    -0.019     29.50
 Na            1.000e-03
@@ -95,7 +95,7 @@ O(0)          5.110e-04
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
-  H2(g)           -41.29    -44.39   -3.10  H2
+  H2(g)           -41.28    -44.39   -3.10  H2
   H2O(g)           -1.50     -0.00    1.50  H2O
   Halite           -7.61     -6.04    1.57  NaCl
   O2(g)            -0.70     -3.59   -2.89  O2	 Pressure   0.2 atm, phi 1.000
@@ -141,7 +141,7 @@ Initial solution 1.
 ----------------------------Description of solution----------------------------
 
                                        pH  =   7.000    
-                                       pe  =  13.622      Equilibrium with O2(g)
+                                       pe  =  13.618      Equilibrium with O2(g)
       Specific Conductance (µS/cm,  25°C)  = 141
                           Density (g/cm³)  =   0.99711
                                Volume (L)  =   1.00301
@@ -166,7 +166,7 @@ Initial solution 1.
    H+              1.035e-07   1.000e-07    -6.985    -7.000    -0.015      0.00
    H2O             5.551e+01   1.000e+00     1.744    -0.000     0.000     18.07
 H(0)          0.000e+00
-   H2              0.000e+00   0.000e+00   -44.394   -44.394     0.000     28.61
+   H2              0.000e+00   0.000e+00   -44.385   -44.385     0.000     28.61
 K             1.000e-03
    K+              1.000e-03   9.649e-04    -3.000    -3.016    -0.016      9.01
 N(5)          1.000e-03
@@ -178,7 +178,7 @@ O(0)          5.111e-04
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
-  H2(g)           -41.29    -44.39   -3.10  H2
+  H2(g)           -41.28    -44.39   -3.10  H2
   H2O(g)           -1.50     -0.00    1.50  H2O
   O2(g)            -0.70     -3.59   -2.89  O2	 Pressure   0.2 atm, phi 1.000
 
@@ -215,7 +215,7 @@ X                1.000e-03 mol
 	Species             Moles      alents      Fraction     Gamma
 
 	KX                1.000e-03   1.000e-03   1.000e+00    -0.016
-	NH4X              5.034e-63   5.034e-63   5.034e-60    -0.016
+	NH4X              5.455e-63   5.455e-63   5.455e-60    -0.016
 
 -----------------------------Solution composition------------------------------
 
@@ -227,7 +227,7 @@ X                1.000e-03 mol
 ----------------------------Description of solution----------------------------
 
                                        pH  =   7.000      Charge balance
-                                       pe  =  13.622      Adjusted to redox equilibrium
+                                       pe  =  13.618      Adjusted to redox equilibrium
       Specific Conductance (µS/cm,  25°C)  = 141
                           Density (g/cm³)  =   0.99711
                                Volume (L)  =   1.00301
@@ -252,16 +252,16 @@ X                1.000e-03 mol
    H+              1.035e-07   1.000e-07    -6.985    -7.000    -0.015      0.00
    H2O             5.551e+01   1.000e+00     1.744    -0.000     0.000     18.07
 H(0)          0.000e+00
-   H2              0.000e+00   0.000e+00   -44.394   -44.394     0.000     28.61
+   H2              0.000e+00   0.000e+00   -44.385   -44.385     0.000     28.61
 K             1.000e-03
    K+              1.000e-03   9.649e-04    -3.000    -3.016    -0.016      9.01
 N(-3)         0.000e+00
-   NH4+            0.000e+00   0.000e+00   -62.898   -62.914    -0.016     17.89
-   NH3             0.000e+00   0.000e+00   -65.158   -65.158     0.000     24.42
-N(0)          1.351e-19
-   N2              6.757e-20   6.759e-20   -19.170   -19.170     0.000     29.29
-N(3)          2.120e-16
-   NO2-            2.120e-16   2.045e-16   -15.674   -15.689    -0.016     24.97
+   NH4+            0.000e+00   0.000e+00   -62.863   -62.879    -0.016     17.89
+   NH3             0.000e+00   0.000e+00   -65.123   -65.123     0.000     24.42
+N(0)          1.494e-19
+   N2              7.471e-20   7.473e-20   -19.127   -19.127     0.000     29.29
+N(3)          2.163e-16
+   NO2-            2.163e-16   2.086e-16   -15.665   -15.681    -0.016     24.97
 N(5)          1.000e-03
    NO3-            1.000e-03   9.647e-04    -3.000    -3.016    -0.016     29.49
 O(0)          5.111e-04
@@ -271,10 +271,10 @@ O(0)          5.111e-04
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
-  H2(g)           -41.29    -44.39   -3.10  H2
+  H2(g)           -41.28    -44.39   -3.10  H2
   H2O(g)           -1.50     -0.00    1.50  H2O
-  N2(g)           -15.99    -19.17   -3.18  N2
-  NH3(g)          -66.95    -65.16    1.80  NH3
+  N2(g)           -15.95    -19.13   -3.18  N2
+  NH3(g)          -66.92    -65.12    1.80  NH3
   O2(g)            -0.70     -3.59   -2.89  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
diff --git a/ex13c.out b/ex13c.out
index 915fc706..c48ea760 100644
--- a/ex13c.out
+++ b/ex13c.out
@@ -55,7 +55,7 @@ Initial solution 0.
 ----------------------------Description of solution----------------------------
 
                                        pH  =   7.000    
-                                       pe  =  13.622      Equilibrium with O2(g)
+                                       pe  =  13.618      Equilibrium with O2(g)
       Specific Conductance (µS/cm,  25°C)  = 191
                           Density (g/cm³)  =   0.99712
                                Volume (L)  =   1.00302
@@ -83,7 +83,7 @@ Cl            1.000e-03
    Cl-             1.000e-03   9.576e-04    -3.000    -3.019    -0.019     18.08
    HCl             3.294e-11   3.299e-11   -10.482   -10.482     0.001     (0)  
 H(0)          0.000e+00
-   H2              0.000e+00   0.000e+00   -44.394   -44.394     0.000     28.61
+   H2              0.000e+00   0.000e+00   -44.385   -44.385     0.000     28.61
 N(5)          1.000e-03
    NO3-            1.000e-03   9.572e-04    -3.000    -3.019    -0.019     29.50
 Na            1.000e-03
@@ -95,7 +95,7 @@ O(0)          5.110e-04
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
-  H2(g)           -41.29    -44.39   -3.10  H2
+  H2(g)           -41.28    -44.39   -3.10  H2
   H2O(g)           -1.50     -0.00    1.50  H2O
   Halite           -7.61     -6.04    1.57  NaCl
   O2(g)            -0.70     -3.59   -2.89  O2	 Pressure   0.2 atm, phi 1.000
@@ -141,7 +141,7 @@ Initial solution 1.
 ----------------------------Description of solution----------------------------
 
                                        pH  =   7.000    
-                                       pe  =  13.622      Equilibrium with O2(g)
+                                       pe  =  13.618      Equilibrium with O2(g)
       Specific Conductance (µS/cm,  25°C)  = 141
                           Density (g/cm³)  =   0.99711
                                Volume (L)  =   1.00301
@@ -166,7 +166,7 @@ Initial solution 1.
    H+              1.035e-07   1.000e-07    -6.985    -7.000    -0.015      0.00
    H2O             5.551e+01   1.000e+00     1.744    -0.000     0.000     18.07
 H(0)          0.000e+00
-   H2              0.000e+00   0.000e+00   -44.394   -44.394     0.000     28.61
+   H2              0.000e+00   0.000e+00   -44.385   -44.385     0.000     28.61
 K             1.000e-03
    K+              1.000e-03   9.649e-04    -3.000    -3.016    -0.016      9.01
 N(5)          1.000e-03
@@ -178,7 +178,7 @@ O(0)          5.111e-04
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
-  H2(g)           -41.29    -44.39   -3.10  H2
+  H2(g)           -41.28    -44.39   -3.10  H2
   H2O(g)           -1.50     -0.00    1.50  H2O
   O2(g)            -0.70     -3.59   -2.89  O2	 Pressure   0.2 atm, phi 1.000
 
@@ -215,7 +215,7 @@ X                1.000e-03 mol
 	Species             Moles      alents      Fraction     Gamma
 
 	KX                1.000e-03   1.000e-03   1.000e+00    -0.016
-	NH4X              5.034e-63   5.034e-63   5.034e-60    -0.016
+	NH4X              5.455e-63   5.455e-63   5.455e-60    -0.016
 
 -----------------------------Solution composition------------------------------
 
@@ -227,7 +227,7 @@ X                1.000e-03 mol
 ----------------------------Description of solution----------------------------
 
                                        pH  =   7.000      Charge balance
-                                       pe  =  13.622      Adjusted to redox equilibrium
+                                       pe  =  13.618      Adjusted to redox equilibrium
       Specific Conductance (µS/cm,  25°C)  = 141
                           Density (g/cm³)  =   0.99711
                                Volume (L)  =   1.00301
@@ -252,16 +252,16 @@ X                1.000e-03 mol
    H+              1.035e-07   1.000e-07    -6.985    -7.000    -0.015      0.00
    H2O             5.551e+01   1.000e+00     1.744    -0.000     0.000     18.07
 H(0)          0.000e+00
-   H2              0.000e+00   0.000e+00   -44.394   -44.394     0.000     28.61
+   H2              0.000e+00   0.000e+00   -44.385   -44.385     0.000     28.61
 K             1.000e-03
    K+              1.000e-03   9.649e-04    -3.000    -3.016    -0.016      9.01
 N(-3)         0.000e+00
-   NH4+            0.000e+00   0.000e+00   -62.898   -62.914    -0.016     17.89
-   NH3             0.000e+00   0.000e+00   -65.158   -65.158     0.000     24.42
-N(0)          1.351e-19
-   N2              6.757e-20   6.759e-20   -19.170   -19.170     0.000     29.29
-N(3)          2.120e-16
-   NO2-            2.120e-16   2.045e-16   -15.674   -15.689    -0.016     24.97
+   NH4+            0.000e+00   0.000e+00   -62.863   -62.879    -0.016     17.89
+   NH3             0.000e+00   0.000e+00   -65.123   -65.123     0.000     24.42
+N(0)          1.494e-19
+   N2              7.471e-20   7.473e-20   -19.127   -19.127     0.000     29.29
+N(3)          2.163e-16
+   NO2-            2.163e-16   2.086e-16   -15.665   -15.681    -0.016     24.97
 N(5)          1.000e-03
    NO3-            1.000e-03   9.647e-04    -3.000    -3.016    -0.016     29.49
 O(0)          5.111e-04
@@ -271,10 +271,10 @@ O(0)          5.111e-04
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
-  H2(g)           -41.29    -44.39   -3.10  H2
+  H2(g)           -41.28    -44.39   -3.10  H2
   H2O(g)           -1.50     -0.00    1.50  H2O
-  N2(g)           -15.99    -19.17   -3.18  N2
-  NH3(g)          -66.95    -65.16    1.80  NH3
+  N2(g)           -15.95    -19.13   -3.18  N2
+  NH3(g)          -66.92    -65.12    1.80  NH3
   O2(g)            -0.70     -3.59   -2.89  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
diff --git a/ex14.out b/ex14.out
index 2331707f..281b98ce 100644
--- a/ex14.out
+++ b/ex14.out
@@ -88,20 +88,20 @@ Initial solution 1.	Brine
 ----------------------------Description of solution----------------------------
 
                                        pH  =   5.713    
-                                       pe  =  14.962      Equilibrium with O2(g)
-      Specific Conductance (µS/cm,  25°C)  = 243037
-                          Density (g/cm³)  =   1.21639
-                               Volume (L)  =   1.13690
-                        Viscosity (mPa s)  =   1.95446
+                                       pe  =  14.957      Equilibrium with O2(g)
+      Specific Conductance (µS/cm,  25°C)  = 243334
+                          Density (g/cm³)  =   1.21644
+                               Volume (L)  =   1.13686
+                        Viscosity (mPa s)  =   1.95122
                         Activity of water  =   0.785
-                 Ionic strength (mol/kgw)  =   7.270e+00
+                 Ionic strength (mol/kgw)  =   7.267e+00
                        Mass of water (kg)  =   1.000e+00
-                 Total alkalinity (eq/kg)  =   3.608e-03
+                 Total alkalinity (eq/kg)  =   3.607e-03
                        Total CO2 (mol/kg)  =   3.960e-03
                          Temperature (°C)  =  25.00
-                  Electrical balance (eq)  =  -3.249e-13
+                  Electrical balance (eq)  =  -1.687e-15
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  14
+                               Iterations  =  11
                                   Total H  = 1.110160e+02
                                   Total O  = 5.553674e+01
 
@@ -111,86 +111,88 @@ Initial solution 1.	Brine
    Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
    H+              2.756e-06   1.936e-06    -5.560    -5.713    -0.153      0.00
-   OH-             8.878e-09   4.101e-09    -8.052    -8.387    -0.335      6.33
+   OH-             8.877e-09   4.101e-09    -8.052    -8.387    -0.335      6.33
    H2O             5.551e+01   7.846e-01     1.744    -0.105     0.000     18.07
 As            2.500e-08
-   H2AsO4-         2.498e-08   1.374e-07    -7.602    -6.862     0.740     (0)  
-   H3AsO4          8.669e-12   4.623e-11   -11.062   -10.335     0.727     (0)  
-   HAsO4-2         8.507e-12   7.779e-09   -11.070    -8.109     2.961     (0)  
-   AsO4-3          2.763e-21   1.270e-14   -20.559   -13.896     6.663     (0)  
+   H2AsO4-         2.498e-08   1.373e-07    -7.602    -6.862     0.740     (0)  
+   H3AsO4          8.666e-12   4.619e-11   -11.062   -10.335     0.727     (0)  
+   HAsO4-2         8.529e-12   7.772e-09   -11.069    -8.109     2.960     (0)  
+   AsO4-3          2.782e-21   1.269e-14   -20.556   -13.896     6.659     (0)  
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -144.496  -143.769     0.727     35.46
+   CH4             0.000e+00   0.000e+00  -144.460  -143.734     0.727     35.46
 C(4)          3.960e-03
-   MgHCO3+         2.344e-03   1.167e-03    -2.630    -2.933    -0.303      6.01
-   CaHCO3+         8.690e-04   5.263e-04    -3.061    -3.279    -0.218     10.08
-   CO2             3.518e-04   1.062e-03    -3.454    -2.974     0.480     34.43
-   HCO3-           3.309e-04   1.914e-04    -3.480    -3.718    -0.238     37.32
-   NaHCO3          6.284e-05   1.787e-03    -4.202    -2.748     1.454     31.73
-   CaCO3           1.041e-06   5.551e-06    -5.983    -5.256     0.727    -14.60
-   MgCO3           4.324e-07   2.306e-06    -6.364    -5.637     0.727    -17.09
-   CO3-2           4.143e-08   4.635e-09    -7.383    -8.334    -0.951     10.19
-   (CO2)2          3.882e-09   2.070e-08    -8.411    -7.684     0.727     68.87
+   MgHCO3+         2.344e-03   1.168e-03    -2.630    -2.933    -0.303      6.01
+   CaHCO3+         8.668e-04   5.250e-04    -3.062    -3.280    -0.218     10.08
+   CO2             3.528e-04   1.064e-03    -3.453    -2.973     0.480     34.43
+   HCO3-           3.317e-04   1.918e-04    -3.479    -3.717    -0.238     37.31
+   NaHCO3          6.306e-05   1.791e-03    -4.200    -2.747     1.453     31.73
+   CaCO3           1.039e-06   5.537e-06    -5.983    -5.257     0.727    -14.60
+   MgCO3           4.327e-07   2.306e-06    -6.364    -5.637     0.727    -17.09
+   CO3-2           4.152e-08   4.646e-09    -7.382    -8.333    -0.951     10.19
+   (CO2)2          3.902e-09   2.080e-08    -8.409    -7.682     0.727     68.87
 Ca            4.655e-01
-   Ca+2            4.643e-01   7.129e-01    -0.333    -0.147     0.186    -13.79
-   CaHCO3+         8.690e-04   5.263e-04    -3.061    -3.279    -0.218     10.08
-   CaSO4           3.227e-04   1.721e-03    -3.491    -2.764     0.727      7.50
-   CaCO3           1.041e-06   5.551e-06    -5.983    -5.256     0.727    -14.60
-   CaOH+           8.717e-09   4.794e-08    -8.060    -7.319     0.740     (0)  
-   CaHSO4+         3.984e-09   2.191e-08    -8.400    -7.659     0.740     (0)  
+   Ca+2            4.625e-01   7.095e-01    -0.335    -0.149     0.186    -13.79
+   CaSO4           2.094e-03   4.409e-03    -2.679    -2.356     0.323      7.22
+   CaHCO3+         8.668e-04   5.250e-04    -3.062    -3.280    -0.218     10.08
+   CaCO3           1.039e-06   5.537e-06    -5.983    -5.257     0.727    -14.60
+   CaHSO4+         1.302e-08   7.155e-08    -7.885    -7.145     0.740     (0)  
+   CaOH+           8.684e-09   4.771e-08    -8.061    -7.321     0.740     (0)  
 Cl            6.642e+00
    Cl-             6.642e+00   4.165e+00     0.822     0.620    -0.203     20.27
-   HCl             2.238e-09   2.778e-06    -8.650    -5.556     3.094     (0)  
+   HCl             2.243e-09   2.778e-06    -8.649    -5.556     3.093     (0)  
 H(0)          0.000e+00
-   H2              0.000e+00   0.000e+00   -45.226   -44.499     0.727     28.61
+   H2              0.000e+00   0.000e+00   -45.217   -44.490     0.727     28.61
 Mg            1.609e-01
-   Mg+2            1.585e-01   5.213e-01    -0.800    -0.283     0.517    -17.22
-   MgHCO3+         2.344e-03   1.167e-03    -2.630    -2.933    -0.303      6.01
-   MgSO4           6.515e-05   1.853e-03    -4.186    -2.732     1.454     -7.92
-   MgOH+           1.225e-06   7.669e-07    -5.912    -6.115    -0.204     (0)  
-   MgCO3           4.324e-07   2.306e-06    -6.364    -5.637     0.727    -17.09
-   Mg(SO4)2-2      2.191e-07   8.286e-08    -6.659    -7.082    -0.422     54.97
+   Mg+2            1.583e-01   5.202e-01    -0.800    -0.284     0.517    -17.22
+   MgHCO3+         2.344e-03   1.168e-03    -2.630    -2.933    -0.303      6.01
+   MgSO4           2.136e-04   6.068e-03    -3.670    -2.217     1.453     -0.40
+   Mg(SO4)2-2      2.355e-06   8.904e-07    -5.628    -6.050    -0.422     56.94
+   MgOH+           1.223e-06   7.653e-07    -5.913    -6.116    -0.204     (0)  
+   MgCO3           4.327e-07   2.306e-06    -6.364    -5.637     0.727    -17.09
 Na            5.402e+00
-   Na+             5.398e+00   1.072e+01     0.732     1.030     0.298      1.52
-   NaSO4-          4.063e-03   2.370e-03    -2.391    -2.625    -0.234     35.76
-   NaHCO3          6.284e-05   1.787e-03    -4.202    -2.748     1.454     31.73
-O(0)          9.585e-05
-   O2              4.793e-05   2.556e-04    -4.319    -3.592     0.727     30.40
+   Na+             5.400e+00   1.072e+01     0.732     1.030     0.298      1.52
+   NaSO4-          1.511e-03   4.196e-03    -2.821    -2.377     0.444     35.63
+   NaHCO3          6.306e-05   1.791e-03    -4.200    -2.747     1.453     31.73
+   Na2SO4          4.989e-06   2.194e-05    -5.302    -4.659     0.643     47.96
+O(0)          9.591e-05
+   O2              4.796e-05   2.556e-04    -4.319    -3.592     0.727     30.40
 S(-2)         0.000e+00
-   H2S             0.000e+00   0.000e+00  -141.404  -140.677     0.727     36.27
-   HS-             0.000e+00   0.000e+00  -141.570  -141.905    -0.335     23.12
-   S-2             0.000e+00   0.000e+00  -148.097  -149.110    -1.013     (0)  
-   (H2S)2          0.000e+00   0.000e+00  -283.359  -282.632     0.727     30.09
+   H2S             0.000e+00   0.000e+00  -140.852  -140.126     0.727     36.27
+   HS-             0.000e+00   0.000e+00  -141.019  -141.354    -0.335     23.12
+   S-2             0.000e+00   0.000e+00  -147.546  -148.559    -1.013     (0)  
+   (H2S)2          0.000e+00   0.000e+00  -282.256  -281.530     0.727     30.09
 S(6)          4.725e-03
-   NaSO4-          4.063e-03   2.370e-03    -2.391    -2.625    -0.234     35.76
-   CaSO4           3.227e-04   1.721e-03    -3.491    -2.764     0.727      7.50
-   SO4-2           2.734e-04   1.358e-05    -3.563    -4.867    -1.304     85.83
-   MgSO4           6.515e-05   1.853e-03    -4.186    -2.732     1.454     -7.92
-   Mg(SO4)2-2      2.191e-07   8.286e-08    -6.659    -7.082    -0.422     54.97
-   CaHSO4+         3.984e-09   2.191e-08    -8.400    -7.659     0.740     (0)  
-   HSO4-           4.648e-10   2.556e-09    -9.333    -8.592     0.740     42.16
+   CaSO4           2.094e-03   4.409e-03    -2.679    -2.356     0.323      7.22
+   NaSO4-          1.511e-03   4.196e-03    -2.821    -2.377     0.444     35.63
+   SO4-2           8.970e-04   4.455e-05    -3.047    -4.351    -1.304     35.42
+   MgSO4           2.136e-04   6.068e-03    -3.670    -2.217     1.453     -0.40
+   Na2SO4          4.989e-06   2.194e-05    -5.302    -4.659     0.643     47.96
+   Mg(SO4)2-2      2.355e-06   8.904e-07    -5.628    -6.050    -0.422     56.94
+   CaHSO4+         1.302e-08   7.155e-08    -7.885    -7.145     0.740     (0)  
+   HSO4-           1.527e-09   8.387e-09    -8.816    -8.076     0.740     42.16
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
-  Anhydrite        -0.74     -5.01   -4.28  CaSO4
-  Aragonite        -0.14     -8.48   -8.34  CaCO3
+  Anhydrite        -0.19     -4.50   -4.31  CaSO4
+  Aragonite        -0.15     -8.48   -8.34  CaCO3
   Calcite          -0.00     -8.48   -8.48  CaCO3
-  CH4(g)         -140.97   -143.77   -2.80  CH4
-  CO2(g)           -1.51     -2.97   -1.47  CO2
+  CH4(g)         -140.93   -143.73   -2.80  CH4
+  CO2(g)           -1.50     -2.97   -1.47  CO2
   Dolomite         -0.01    -17.10  -17.08  CaMg(CO3)2
-  Epsomite         -4.15     -5.89   -1.74  MgSO4:7H2O
-  Gypsum           -0.64     -5.22   -4.58  CaSO4:2H2O
-  H2(g)           -41.40    -44.50   -3.10  H2
+  Epsomite         -3.63     -5.37   -1.74  MgSO4:7H2O
+  Gypsum           -0.16     -4.71   -4.55  CaSO4:2H2O
+  H2(g)           -41.39    -44.49   -3.10  H2
   H2O(g)           -1.61     -0.11    1.50  H2O
-  H2S(g)         -139.68   -147.62   -7.94  H2S
+  H2S(g)         -139.13   -147.07   -7.94  H2S
   Halite            0.08      1.65    1.57  NaCl
-  Hexahydrite      -4.22     -5.78   -1.57  MgSO4:6H2O
-  Kieserite        -4.09     -5.26   -1.16  MgSO4:H2O
-  Mirabilite       -2.62     -3.86   -1.24  Na2SO4:10H2O
+  Hexahydrite      -3.70     -5.27   -1.57  MgSO4:6H2O
+  Kieserite        -3.58     -4.74   -1.16  MgSO4:H2O
+  Mirabilite       -2.64     -3.34   -0.71  Na2SO4:10H2O
   O2(g)            -0.70     -3.59   -2.89  O2	 Pressure   0.2 atm, phi 1.000
-  Sulfur         -104.21    -99.33    4.88  S
-  Thenardite       -2.51     -2.81   -0.30  Na2SO4
+  Sulfur         -103.67    -98.79    4.88  S
+  Thenardite       -2.94     -2.29    0.65  Na2SO4
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -230,8 +232,8 @@ Using pure phase assemblage 1.
                                                       Moles in assemblage
 Phase               SI  log IAP  log K(T, P)   Initial       Final       Delta
 
-Calcite           0.00    -8.48     -8.48    1.000e-01   1.065e-01   6.536e-03
-Dolomite          0.00   -17.08    -17.08    1.600e+00   1.597e+00  -3.272e-03
+Calcite           0.00    -8.48     -8.48    1.000e-01   1.059e-01   5.898e-03
+Dolomite          0.00   -17.08    -17.08    1.600e+00   1.597e+00  -2.953e-03
 
 -----------------------------Solution composition------------------------------
 
@@ -239,27 +241,27 @@ Dolomite          0.00   -17.08    -17.08    1.600e+00   1.597e+00  -3.272e-03
 
 	As                2.500e-08   2.500e-08
 	C                 3.968e-03   3.968e-03
-	Ca                4.622e-01   4.622e-01
+	Ca                4.626e-01   4.626e-01
 	Cl                6.642e+00   6.642e+00
-	Mg                1.642e-01   1.642e-01
+	Mg                1.639e-01   1.639e-01
 	Na                5.402e+00   5.402e+00
 	S                 4.725e-03   4.725e-03
 
 ----------------------------Description of solution----------------------------
 
                                        pH  =   5.720      Charge balance
-                                       pe  =  14.955      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  25°C)  = 242973
-                          Density (g/cm³)  =   1.21636
-                               Volume (L)  =   1.13689
-                        Viscosity (mPa s)  =   1.95495
+                                       pe  =  14.950      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm,  25°C)  = 243276
+                          Density (g/cm³)  =   1.21641
+                               Volume (L)  =   1.13685
+                        Viscosity (mPa s)  =   1.95167
                         Activity of water  =   0.785
-                 Ionic strength (mol/kgw)  =   7.270e+00
+                 Ionic strength (mol/kgw)  =   7.267e+00
                        Mass of water (kg)  =   1.000e+00
-                 Total alkalinity (eq/kg)  =   3.625e-03
+                 Total alkalinity (eq/kg)  =   3.623e-03
                        Total CO2 (mol/kg)  =   3.968e-03
                          Temperature (°C)  =  25.00
-                  Electrical balance (eq)  =   3.117e-09
+                  Electrical balance (eq)  =   2.017e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
                                Iterations  =   2
                                   Total H  = 1.110160e+02
@@ -270,87 +272,89 @@ Dolomite          0.00   -17.08    -17.08    1.600e+00   1.597e+00  -3.272e-03
                                                Log       Log       Log    mole V
    Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
-   H+              2.712e-06   1.905e-06    -5.567    -5.720    -0.153      0.00
-   OH-             9.023e-09   4.168e-09    -8.045    -8.380    -0.335      6.33
+   H+              2.710e-06   1.904e-06    -5.567    -5.720    -0.153      0.00
+   OH-             9.029e-09   4.171e-09    -8.044    -8.380    -0.335      6.33
    H2O             5.551e+01   7.846e-01     1.744    -0.105     0.000     18.07
 As            2.500e-08
-   H2AsO4-         2.498e-08   1.374e-07    -7.602    -6.862     0.740     (0)  
-   HAsO4-2         8.646e-12   7.906e-09   -11.063    -8.102     2.961     (0)  
-   H3AsO4          8.529e-12   4.549e-11   -11.069   -10.342     0.727     (0)  
-   AsO4-3          2.854e-21   1.312e-14   -20.545   -13.882     6.663     (0)  
+   H2AsO4-         2.498e-08   1.373e-07    -7.602    -6.862     0.740     (0)  
+   HAsO4-2         8.675e-12   7.905e-09   -11.062    -8.102     2.960     (0)  
+   H3AsO4          8.520e-12   4.541e-11   -11.070   -10.343     0.727     (0)  
+   AsO4-3          2.878e-21   1.313e-14   -20.541   -13.882     6.659     (0)  
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -144.506  -143.780     0.727     35.46
+   CH4             0.000e+00   0.000e+00  -144.470  -143.744     0.727     35.46
 C(4)          3.968e-03
-   MgHCO3+         2.375e-03   1.183e-03    -2.624    -2.927    -0.303      6.01
-   CaHCO3+         8.569e-04   5.189e-04    -3.067    -3.285    -0.218     10.08
-   CO2             3.437e-04   1.038e-03    -3.464    -2.984     0.480     34.43
-   HCO3-           3.286e-04   1.901e-04    -3.483    -3.721    -0.238     37.32
-   NaHCO3          6.240e-05   1.775e-03    -4.205    -2.751     1.454     31.73
-   CaCO3           1.043e-06   5.563e-06    -5.982    -5.255     0.727    -14.60
-   MgCO3           4.453e-07   2.375e-06    -6.351    -5.624     0.727    -17.09
-   CO3-2           4.181e-08   4.678e-09    -7.379    -8.330    -0.951     10.19
-   (CO2)2          3.706e-09   1.976e-08    -8.431    -7.704     0.727     68.87
-Ca            4.622e-01
-   Ca+2            4.611e-01   7.079e-01    -0.336    -0.150     0.186    -13.79
-   CaHCO3+         8.569e-04   5.189e-04    -3.067    -3.285    -0.218     10.08
-   CaSO4           3.205e-04   1.709e-03    -3.494    -2.767     0.727      7.50
-   CaCO3           1.043e-06   5.563e-06    -5.982    -5.255     0.727    -14.60
-   CaOH+           8.798e-09   4.838e-08    -8.056    -7.315     0.740     (0)  
-   CaHSO4+         3.893e-09   2.141e-08    -8.410    -7.669     0.740     (0)  
+   MgHCO3+         2.373e-03   1.182e-03    -2.625    -2.927    -0.303      6.01
+   CaHCO3+         8.562e-04   5.186e-04    -3.067    -3.285    -0.218     10.08
+   CO2             3.448e-04   1.040e-03    -3.462    -2.983     0.480     34.43
+   HCO3-           3.297e-04   1.907e-04    -3.482    -3.720    -0.238     37.31
+   NaHCO3          6.268e-05   1.781e-03    -4.203    -2.749     1.453     31.73
+   CaCO3           1.044e-06   5.563e-06    -5.981    -5.255     0.727    -14.60
+   MgCO3           4.455e-07   2.375e-06    -6.351    -5.624     0.727    -17.09
+   CO3-2           4.198e-08   4.697e-09    -7.377    -8.328    -0.951     10.19
+   (CO2)2          3.727e-09   1.986e-08    -8.429    -7.702     0.727     68.87
+Ca            4.626e-01
+   Ca+2            4.596e-01   7.050e-01    -0.338    -0.152     0.186    -13.79
+   CaSO4           2.085e-03   4.390e-03    -2.681    -2.358     0.323      7.22
+   CaHCO3+         8.562e-04   5.186e-04    -3.067    -3.285    -0.218     10.08
+   CaCO3           1.044e-06   5.563e-06    -5.981    -5.255     0.727    -14.60
+   CaHSO4+         1.275e-08   7.003e-08    -7.895    -7.155     0.740     (0)  
+   CaOH+           8.776e-09   4.822e-08    -8.057    -7.317     0.740     (0)  
 Cl            6.642e+00
    Cl-             6.642e+00   4.165e+00     0.822     0.620    -0.203     20.27
-   HCl             2.202e-09   2.734e-06    -8.657    -5.563     3.094     (0)  
+   HCl             2.205e-09   2.731e-06    -8.657    -5.564     3.093     (0)  
 H(0)          0.000e+00
-   H2              0.000e+00   0.000e+00   -45.226   -44.499     0.727     28.61
-Mg            1.642e-01
-   Mg+2            1.617e-01   5.320e-01    -0.791    -0.274     0.517    -17.22
-   MgHCO3+         2.375e-03   1.183e-03    -2.624    -2.927    -0.303      6.01
-   MgSO4           6.650e-05   1.891e-03    -4.177    -2.723     1.454     -7.92
-   MgOH+           1.271e-06   7.954e-07    -5.896    -6.099    -0.204     (0)  
-   MgCO3           4.453e-07   2.375e-06    -6.351    -5.624     0.727    -17.09
-   Mg(SO4)2-2      2.237e-07   8.458e-08    -6.650    -7.073    -0.422     54.97
+   H2              0.000e+00   0.000e+00   -45.217   -44.490     0.727     28.61
+Mg            1.639e-01
+   Mg+2            1.613e-01   5.298e-01    -0.792    -0.276     0.517    -17.22
+   MgHCO3+         2.373e-03   1.182e-03    -2.625    -2.927    -0.303      6.01
+   MgSO4           2.180e-04   6.192e-03    -3.662    -2.208     1.453     -0.40
+   Mg(SO4)2-2      2.408e-06   9.104e-07    -5.618    -6.041    -0.422     56.94
+   MgOH+           1.267e-06   7.927e-07    -5.897    -6.101    -0.204     (0)  
+   MgCO3           4.455e-07   2.375e-06    -6.351    -5.624     0.727    -17.09
 Na            5.402e+00
-   Na+             5.398e+00   1.072e+01     0.732     1.030     0.298      1.52
-   NaSO4-          4.064e-03   2.370e-03    -2.391    -2.625    -0.234     35.76
-   NaHCO3          6.240e-05   1.775e-03    -4.205    -2.751     1.454     31.73
-O(0)          9.585e-05
-   O2              4.793e-05   2.556e-04    -4.319    -3.592     0.727     30.40
+   Na+             5.400e+00   1.072e+01     0.732     1.030     0.298      1.52
+   NaSO4-          1.514e-03   4.204e-03    -2.820    -2.376     0.444     35.63
+   NaHCO3          6.268e-05   1.781e-03    -4.203    -2.749     1.453     31.73
+   Na2SO4          4.999e-06   2.198e-05    -5.301    -4.658     0.643     47.96
+O(0)          9.591e-05
+   O2              4.796e-05   2.556e-04    -4.319    -3.592     0.727     30.40
 S(-2)         0.000e+00
-   H2S             0.000e+00   0.000e+00  -141.418  -140.691     0.727     36.27
-   HS-             0.000e+00   0.000e+00  -141.577  -141.912    -0.335     23.12
-   S-2             0.000e+00   0.000e+00  -148.097  -149.110    -1.013     (0)  
-   (H2S)2          0.000e+00   0.000e+00  -283.387  -282.660     0.727     30.09
+   H2S             0.000e+00   0.000e+00  -140.866  -140.140     0.727     36.27
+   HS-             0.000e+00   0.000e+00  -141.026  -141.361    -0.335     23.12
+   S-2             0.000e+00   0.000e+00  -147.545  -148.559    -1.013     (0)  
+   (H2S)2          0.000e+00   0.000e+00  -282.284  -281.557     0.727     30.09
 S(6)          4.725e-03
-   NaSO4-          4.064e-03   2.370e-03    -2.391    -2.625    -0.234     35.76
-   CaSO4           3.205e-04   1.709e-03    -3.494    -2.767     0.727      7.50
-   SO4-2           2.735e-04   1.358e-05    -3.563    -4.867    -1.304     85.83
-   MgSO4           6.650e-05   1.891e-03    -4.177    -2.723     1.454     -7.92
-   Mg(SO4)2-2      2.237e-07   8.458e-08    -6.650    -7.073    -0.422     54.97
-   CaHSO4+         3.893e-09   2.141e-08    -8.410    -7.669     0.740     (0)  
-   HSO4-           4.574e-10   2.515e-09    -9.340    -8.599     0.740     42.16
+   CaSO4           2.085e-03   4.390e-03    -2.681    -2.358     0.323      7.22
+   NaSO4-          1.514e-03   4.204e-03    -2.820    -2.376     0.444     35.63
+   SO4-2           8.987e-04   4.464e-05    -3.046    -4.350    -1.304     35.42
+   MgSO4           2.180e-04   6.192e-03    -3.662    -2.208     1.453     -0.40
+   Na2SO4          4.999e-06   2.198e-05    -5.301    -4.658     0.643     47.96
+   Mg(SO4)2-2      2.408e-06   9.104e-07    -5.618    -6.041    -0.422     56.94
+   CaHSO4+         1.275e-08   7.003e-08    -7.895    -7.155     0.740     (0)  
+   HSO4-           1.504e-09   8.262e-09    -8.823    -8.083     0.740     42.16
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
-  Anhydrite        -0.74     -5.02   -4.28  CaSO4
+  Anhydrite        -0.19     -4.50   -4.31  CaSO4
   Aragonite        -0.14     -8.48   -8.34  CaCO3
   Calcite           0.00     -8.48   -8.48  CaCO3
-  CH4(g)         -140.98   -143.78   -2.80  CH4
-  CO2(g)           -1.52     -2.98   -1.47  CO2
+  CH4(g)         -140.94   -143.74   -2.80  CH4
+  CO2(g)           -1.51     -2.98   -1.47  CO2
   Dolomite          0.00    -17.08  -17.08  CaMg(CO3)2
-  Epsomite         -4.14     -5.88   -1.74  MgSO4:7H2O
-  Gypsum           -0.65     -5.23   -4.58  CaSO4:2H2O
-  H2(g)           -41.40    -44.50   -3.10  H2
+  Epsomite         -3.63     -5.36   -1.74  MgSO4:7H2O
+  Gypsum           -0.16     -4.71   -4.55  CaSO4:2H2O
+  H2(g)           -41.39    -44.49   -3.10  H2
   H2O(g)           -1.61     -0.11    1.50  H2O
-  H2S(g)         -139.70   -147.63   -7.94  H2S
+  H2S(g)         -139.15   -147.08   -7.94  H2S
   Halite            0.08      1.65    1.57  NaCl
-  Hexahydrite      -4.21     -5.77   -1.57  MgSO4:6H2O
-  Kieserite        -4.09     -5.25   -1.16  MgSO4:H2O
-  Mirabilite       -2.62     -3.86   -1.24  Na2SO4:10H2O
+  Hexahydrite      -3.69     -5.26   -1.57  MgSO4:6H2O
+  Kieserite        -3.57     -4.73   -1.16  MgSO4:H2O
+  Mirabilite       -2.64     -3.34   -0.71  Na2SO4:10H2O
   O2(g)            -0.70     -3.59   -2.89  O2
-  Sulfur         -104.22    -99.34    4.88  S
-  Thenardite       -2.51     -2.81   -0.30  Na2SO4
+  Sulfur         -103.68    -98.80    4.88  S
+  Thenardite       -2.94     -2.29    0.65  Na2SO4
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -383,9 +387,9 @@ X                1.000e+00 mol
 	                               Equiv-    Equivalent      Log 
 	Species             Moles      alents      Fraction     Gamma
 
-	NaX               9.010e-01   9.010e-01   9.010e-01     0.298
-	CaX2              4.053e-02   8.105e-02   8.105e-02     0.186
-	MgX2              8.970e-03   1.794e-02   1.794e-02     0.517
+	NaX               9.013e-01   9.013e-01   9.013e-01     0.298
+	CaX2              4.039e-02   8.078e-02   8.078e-02     0.186
+	MgX2              8.941e-03   1.788e-02   1.788e-02     0.517
 
 ------------------------------------------------------
 Beginning of initial surface-composition calculations.
@@ -396,7 +400,7 @@ Surface 1.
 Diffuse Double Layer Surface-Complexation Model
 
 Surf          
-	  5.630e-02  Surface charge, eq
+	  5.629e-02  Surface charge, eq
 	  3.018e-01  sigma, C/m²
 	  4.360e-02  psi, V
 	 -1.697e+00  -F*psi/RT
@@ -411,11 +415,11 @@ Surf
 	Species               Moles    Fraction    Molality    Molality
 
 	SurfOH2+          5.939e-02       0.848   5.939e-02      -1.226
-	SurfOH            8.727e-03       0.125   8.727e-03      -2.059
-	SurfHAsO4-        9.359e-04       0.013   9.359e-04      -3.029
-	SurfOHAsO4-3      7.082e-04       0.010   7.082e-04      -3.150
-	SurfH2AsO4        2.061e-04       0.003   2.061e-04      -3.686
-	SurfO-            2.938e-05       0.000   2.938e-05      -4.532
+	SurfOH            8.733e-03       0.125   8.733e-03      -2.059
+	SurfHAsO4-        9.358e-04       0.013   9.358e-04      -3.029
+	SurfOHAsO4-3      7.091e-04       0.010   7.091e-04      -3.149
+	SurfH2AsO4        2.059e-04       0.003   2.059e-04      -3.686
+	SurfO-            2.942e-05       0.000   2.942e-05      -4.531
 
 ------------------
 End of simulation.
@@ -462,18 +466,18 @@ Initial solution 0.	20 x precipitation
 ----------------------------Description of solution----------------------------
 
                                        pH  =   4.600    
-                                       pe  =  16.022      Equilibrium with O2(g)
+                                       pe  =  16.018      Equilibrium with O2(g)
       Specific Conductance (µS/cm,  25°C)  = 81
                           Density (g/cm³)  =   0.99708
                                Volume (L)  =   1.00298
-                        Viscosity (mPa s)  =   0.89051
+                        Viscosity (mPa s)  =   0.89049
                         Activity of water  =   1.000
-                 Ionic strength (mol/kgw)  =   1.036e-03
+                 Ionic strength (mol/kgw)  =   1.041e-03
                        Mass of water (kg)  =   1.000e+00
-                 Total alkalinity (eq/kg)  =  -2.630e-05
+                 Total alkalinity (eq/kg)  =  -2.631e-05
                        Total CO2 (mol/kg)  =   1.096e-05
                          Temperature (°C)  =  25.00
-                  Electrical balance (eq)  =   1.978e-16
+                  Electrical balance (eq)  =   1.884e-16
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
                                Iterations  =   9
                                   Total H  = 1.110125e+02
@@ -488,78 +492,80 @@ Initial solution 0.	20 x precipitation
    OH-             4.179e-10   4.029e-10    -9.379    -9.395    -0.016     -4.11
    H2O             5.551e+01   1.000e+00     1.744    -0.000     0.000     18.07
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -145.553  -145.553     0.000     35.46
+   CH4             0.000e+00   0.000e+00  -145.518  -145.518     0.000     35.46
 C(4)          1.096e-05
    CO2             1.076e-05   1.076e-05    -4.968    -4.968     0.000     34.43
    HCO3-           1.975e-07   1.906e-07    -6.704    -6.720    -0.016     24.58
-   CaHCO3+         1.228e-10   1.185e-10    -9.911    -9.926    -0.015      9.67
-   MgHCO3+         6.872e-11   6.627e-11   -10.163   -10.179    -0.016      5.48
-   NaHCO3          1.957e-11   1.958e-11   -10.708   -10.708     0.000     31.73
+   CaHCO3+         1.235e-10   1.192e-10    -9.908    -9.924    -0.015      9.67
+   MgHCO3+         6.869e-11   6.624e-11   -10.163   -10.179    -0.016      5.48
+   NaHCO3          1.960e-11   1.961e-11   -10.708   -10.708     0.000     31.73
    (CO2)2          2.126e-12   2.127e-12   -11.672   -11.672     0.000     68.87
-   CO3-2           4.105e-13   3.558e-13   -12.387   -12.449    -0.062     -3.93
-   CaCO3           9.632e-14   9.634e-14   -13.016   -13.016     0.000    -14.60
-   MgCO3           1.009e-14   1.009e-14   -13.996   -13.996     0.000    -17.09
+   CO3-2           4.107e-13   3.558e-13   -12.386   -12.449    -0.062     -3.93
+   CaCO3           9.689e-14   9.691e-14   -13.014   -13.014     0.000    -14.60
+   MgCO3           1.008e-14   1.009e-14   -13.996   -13.996     0.000    -17.09
 Ca            1.916e-04
-   Ca+2            1.860e-04   1.612e-04    -3.731    -3.793    -0.062    -18.14
-   CaSO4           5.634e-06   5.635e-06    -5.249    -5.249     0.000      7.50
-   CaHSO4+         9.648e-10   9.304e-10    -9.016    -9.031    -0.016     (0)  
-   CaHCO3+         1.228e-10   1.185e-10    -9.911    -9.926    -0.015      9.67
-   CaOH+           1.104e-12   1.065e-12   -11.957   -11.973    -0.016     (0)  
-   CaCO3           9.632e-14   9.634e-14   -13.016   -13.016     0.000    -14.60
+   Ca+2            1.872e-04   1.621e-04    -3.728    -3.790    -0.062    -18.14
+   CaSO4           4.471e-06   4.471e-06    -5.350    -5.350     0.000      7.22
+   CaHSO4+         9.760e-10   9.411e-10    -9.011    -9.026    -0.016     (0)  
+   CaHCO3+         1.235e-10   1.192e-10    -9.908    -9.924    -0.015      9.67
+   CaOH+           1.111e-12   1.071e-12   -11.954   -11.970    -0.016     (0)  
+   CaCO3           9.689e-14   9.691e-14   -13.014   -13.014     0.000    -14.60
 Cl            1.337e-04
    Cl-             1.337e-04   1.289e-04    -3.874    -3.890    -0.016     18.08
-   HCl             1.114e-09   1.116e-09    -8.953    -8.952     0.000     (0)  
+   HCl             1.114e-09   1.116e-09    -8.953    -8.953     0.000     (0)  
 H(0)          0.000e+00
-   H2              0.000e+00   0.000e+00   -44.394   -44.394     0.000     28.61
+   H2              0.000e+00   0.000e+00   -44.385   -44.385     0.000     28.61
 Mg            3.580e-05
-   Mg+2            3.427e-05   2.972e-05    -4.465    -4.527    -0.062    -21.82
-   MgSO4           1.529e-06   1.530e-06    -5.816    -5.815     0.000     -7.92
-   Mg(SO4)2-2      1.140e-09   9.908e-10    -8.943    -9.004    -0.061     -4.49
-   MgHCO3+         6.872e-11   6.627e-11   -10.163   -10.179    -0.016      5.48
-   MgOH+           4.450e-12   4.296e-12   -11.352   -11.367    -0.015     (0)  
-   MgCO3           1.009e-14   1.009e-14   -13.996   -13.996     0.000    -17.09
+   Mg+2            3.426e-05   2.970e-05    -4.465    -4.527    -0.062    -21.82
+   MgSO4           1.537e-06   1.538e-06    -5.813    -5.813     0.000     -0.40
+   Mg(SO4)2-2      1.153e-09   1.001e-09    -8.938    -8.999    -0.061     33.95
+   MgHCO3+         6.869e-11   6.624e-11   -10.163   -10.179    -0.016      5.48
+   MgOH+           4.448e-12   4.293e-12   -11.352   -11.367    -0.015     (0)  
+   MgCO3           1.008e-14   1.009e-14   -13.996   -13.996     0.000    -17.09
 Na            1.227e-04
-   Na+             1.223e-04   1.179e-04    -3.913    -3.928    -0.016     -1.48
-   NaSO4-          3.912e-07   3.775e-07    -6.408    -6.423    -0.016    -20.88
-   NaHCO3          1.957e-11   1.958e-11   -10.708   -10.708     0.000     31.73
+   Na+             1.225e-04   1.181e-04    -3.912    -3.928    -0.016     -1.48
+   NaSO4-          2.127e-07   2.051e-07    -6.672    -6.688    -0.016     16.59
+   NaHCO3          1.960e-11   1.961e-11   -10.708   -10.708     0.000     31.73
+   Na2SO4          1.181e-14   1.181e-14   -13.928   -13.928     0.000     47.96
 O(0)          5.111e-04
    O2              2.555e-04   2.556e-04    -3.593    -3.592     0.000     30.40
 S(-2)         0.000e+00
-   H2S             0.000e+00   0.000e+00  -137.290  -137.290     0.000     36.27
-   HS-             0.000e+00   0.000e+00  -139.616  -139.632    -0.016     20.60
-   S-2             0.000e+00   0.000e+00  -147.887  -147.950    -0.062     (0)  
-   (H2S)2          0.000e+00   0.000e+00  -275.858  -275.858     0.000     30.09
+   H2S             0.000e+00   0.000e+00  -137.253  -137.253     0.000     36.27
+   HS-             0.000e+00   0.000e+00  -139.578  -139.594    -0.016     20.60
+   S-2             0.000e+00   0.000e+00  -147.850  -147.912    -0.063     (0)  
+   (H2S)2          0.000e+00   0.000e+00  -275.783  -275.783     0.000     30.09
 S(6)          2.351e-04
-   SO4-2           2.270e-04   1.966e-04    -3.644    -3.706    -0.062     15.61
-   CaSO4           5.634e-06   5.635e-06    -5.249    -5.249     0.000      7.50
-   MgSO4           1.529e-06   1.530e-06    -5.816    -5.815     0.000     -7.92
-   HSO4-           4.979e-07   4.802e-07    -6.303    -6.319    -0.016     40.28
-   NaSO4-          3.912e-07   3.775e-07    -6.408    -6.423    -0.016    -20.88
-   Mg(SO4)2-2      1.140e-09   9.908e-10    -8.943    -9.004    -0.061     -4.49
-   CaHSO4+         9.648e-10   9.304e-10    -9.016    -9.031    -0.016     (0)  
+   SO4-2           2.283e-04   1.977e-04    -3.641    -3.704    -0.063     14.53
+   CaSO4           4.471e-06   4.471e-06    -5.350    -5.350     0.000      7.22
+   MgSO4           1.537e-06   1.538e-06    -5.813    -5.813     0.000     -0.40
+   HSO4-           5.007e-07   4.828e-07    -6.300    -6.316    -0.016     40.28
+   NaSO4-          2.127e-07   2.051e-07    -6.672    -6.688    -0.016     16.59
+   Mg(SO4)2-2      1.153e-09   1.001e-09    -8.938    -8.999    -0.061     33.95
+   CaHSO4+         9.760e-10   9.411e-10    -9.011    -9.026    -0.016     (0)  
+   Na2SO4          1.181e-14   1.181e-14   -13.928   -13.928     0.000     47.96
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
-  Anhydrite        -3.22     -7.50   -4.28  CaSO4
-  Aragonite        -7.91    -16.24   -8.34  CaCO3
+  Anhydrite        -3.18     -7.49   -4.31  CaSO4
+  Aragonite        -7.90    -16.24   -8.34  CaCO3
   Calcite          -7.76    -16.24   -8.48  CaCO3
-  CH4(g)         -142.75   -145.55   -2.80  CH4
+  CH4(g)         -142.72   -145.52   -2.80  CH4
   CO2(g)           -3.50     -4.97   -1.47  CO2
-  Dolomite        -16.13    -33.22  -17.08  CaMg(CO3)2
+  Dolomite        -16.13    -33.21  -17.08  CaMg(CO3)2
   Epsomite         -6.49     -8.23   -1.74  MgSO4:7H2O
-  Gypsum           -2.92     -7.50   -4.58  CaSO4:2H2O
-  H2(g)           -41.29    -44.39   -3.10  H2
+  Gypsum           -2.95     -7.49   -4.55  CaSO4:2H2O
+  H2(g)           -41.28    -44.39   -3.10  H2
   H2O(g)           -1.50     -0.00    1.50  H2O
-  H2S(g)         -136.30   -144.23   -7.94  H2S
+  H2S(g)         -136.26   -144.19   -7.94  H2S
   Halite           -9.39     -7.82    1.57  NaCl
-  Hexahydrite      -6.67     -8.23   -1.57  MgSO4:6H2O
+  Hexahydrite      -6.66     -8.23   -1.57  MgSO4:6H2O
   Kieserite        -7.07     -8.23   -1.16  MgSO4:H2O
-  Mirabilite      -10.32    -11.56   -1.24  Na2SO4:10H2O
+  Mirabilite      -10.85    -11.56   -0.71  Na2SO4:10H2O
   O2(g)            -0.70     -3.59   -2.89  O2	 Pressure   0.2 atm, phi 1.000
-  Sulfur         -100.93    -96.05    4.88  S
-  Thenardite      -11.26    -11.56   -0.30  Na2SO4
+  Sulfur         -100.90    -96.02    4.88  S
+  Thenardite      -12.21    -11.56    0.65  Na2SO4
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -578,122 +584,124 @@ Using pure phase assemblage 0.
                                                       Moles in assemblage
 Phase               SI  log IAP  log K(T, P)   Initial       Final       Delta
 
-CO2(g)           -1.50    -2.97     -1.47    1.000e+01   9.996e+00  -4.032e-03
-Calcite           0.00    -8.48     -8.48    1.000e-01   9.974e-02  -2.569e-04
-Dolomite          0.00   -17.08    -17.08    1.600e+00   1.599e+00  -1.375e-03
+CO2(g)           -1.50    -2.97     -1.47    1.000e+01   9.996e+00  -4.031e-03
+Calcite           0.00    -8.48     -8.48    1.000e-01   9.975e-02  -2.516e-04
+Dolomite          0.00   -17.08    -17.08    1.600e+00   1.599e+00  -1.377e-03
 
 -----------------------------Solution composition------------------------------
 
 	Elements           Molality       Moles
 
-	C                 7.051e-03   7.051e-03
-	Ca                1.824e-03   1.824e-03
+	C                 7.049e-03   7.049e-03
+	Ca                1.821e-03   1.821e-03
 	Cl                1.337e-04   1.337e-04
-	Mg                1.411e-03   1.411e-03
+	Mg                1.413e-03   1.413e-03
 	Na                1.227e-04   1.227e-04
 	S                 2.351e-04   2.351e-04
 
 ----------------------------Description of solution----------------------------
 
-                                       pH  =   7.047      Charge balance
-                                       pe  =  13.576      Adjusted to redox equilibrium
+                                       pH  =   7.046      Charge balance
+                                       pe  =  13.571      Adjusted to redox equilibrium
       Specific Conductance (µS/cm,  25°C)  = 602
                           Density (g/cm³)  =   0.99746
                                Volume (L)  =   1.00305
-                        Viscosity (mPa s)  =   0.89550
+                        Viscosity (mPa s)  =   0.89566
                         Activity of water  =   1.000
-                 Ionic strength (mol/kgw)  =   9.649e-03
+                 Ionic strength (mol/kgw)  =   9.663e-03
                        Mass of water (kg)  =   9.999e-01
-                 Total alkalinity (eq/kg)  =   5.989e-03
-                       Total CO2 (mol/kg)  =   7.051e-03
+                 Total alkalinity (eq/kg)  =   5.987e-03
+                       Total CO2 (mol/kg)  =   7.049e-03
                          Temperature (°C)  =  25.00
-                  Electrical balance (eq)  =   2.051e-15
+                  Electrical balance (eq)  =   1.893e-15
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
                                Iterations  =   9
                                   Total H  = 1.110125e+02
-                                  Total O  = 5.552478e+01
+                                  Total O  = 5.552477e+01
 
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
    Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
-   OH-             1.250e-07   1.126e-07    -6.903    -6.948    -0.045     -4.04
-   H+              9.823e-08   8.983e-08    -7.008    -7.047    -0.039      0.00
+   OH-             1.249e-07   1.126e-07    -6.903    -6.948    -0.045     -4.04
+   H+              9.828e-08   8.987e-08    -7.008    -7.046    -0.039      0.00
    H2O             5.551e+01   9.998e-01     1.744    -0.000     0.000     18.07
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -143.556  -143.555     0.001     35.46
-C(4)          7.051e-03
-   HCO3-           5.875e-03   5.326e-03    -2.231    -2.274    -0.043     24.65
+   CH4             0.000e+00   0.000e+00  -143.521  -143.520     0.001     35.46
+C(4)          7.049e-03
+   HCO3-           5.873e-03   5.324e-03    -2.231    -2.274    -0.043     24.65
    CO2             1.074e-03   1.076e-03    -2.969    -2.968     0.001     34.43
-   MgHCO3+         6.178e-05   5.578e-05    -4.209    -4.254    -0.044      5.53
-   CaHCO3+         2.695e-05   2.447e-05    -4.569    -4.611    -0.042      9.72
+   MgHCO3+         6.180e-05   5.580e-05    -4.209    -4.253    -0.044      5.53
+   CaHCO3+         2.696e-05   2.448e-05    -4.569    -4.611    -0.042      9.72
    CaCO3           5.551e-06   5.563e-06    -5.256    -5.255     0.001    -14.60
-   CO3-2           4.119e-06   2.780e-06    -5.385    -5.556    -0.171     -3.67
+   CO3-2           4.116e-06   2.778e-06    -5.386    -5.556    -0.171     -3.67
    MgCO3           2.369e-06   2.375e-06    -5.625    -5.624     0.001    -17.09
-   NaHCO3          5.094e-07   5.117e-07    -6.293    -6.291     0.002     31.73
+   NaHCO3          5.096e-07   5.119e-07    -6.293    -6.291     0.002     31.73
    (CO2)2          2.120e-08   2.125e-08    -7.674    -7.673     0.001     68.87
-Ca            1.824e-03
-   Ca+2            1.766e-03   1.191e-03    -2.753    -2.924    -0.171    -17.93
-   CaHCO3+         2.695e-05   2.447e-05    -4.569    -4.611    -0.042      9.72
-   CaSO4           2.566e-05   2.572e-05    -4.591    -4.590     0.001      7.50
+Ca            1.821e-03
+   Ca+2            1.768e-03   1.192e-03    -2.753    -2.924    -0.171    -17.93
+   CaHCO3+         2.696e-05   2.448e-05    -4.569    -4.611    -0.042      9.72
+   CaSO4           2.065e-05   2.068e-05    -4.685    -4.685     0.000      7.22
    CaCO3           5.551e-06   5.563e-06    -5.256    -5.255     0.001    -14.60
-   CaOH+           2.435e-09   2.200e-09    -8.613    -8.658    -0.044     (0)  
-   CaHSO4+         1.681e-11   1.519e-11   -10.774   -10.819    -0.044     (0)  
+   CaOH+           2.437e-09   2.201e-09    -8.613    -8.657    -0.044     (0)  
+   CaHSO4+         1.724e-11   1.557e-11   -10.764   -10.808    -0.044     (0)  
 Cl            1.337e-04
    Cl-             1.337e-04   1.206e-04    -3.874    -3.919    -0.045     18.14
-   HCl             3.698e-12   3.733e-12   -11.432   -11.428     0.004     (0)  
+   HCl             3.699e-12   3.735e-12   -11.432   -11.428     0.004     (0)  
 H(0)          0.000e+00
-   H2              0.000e+00   0.000e+00   -44.395   -44.394     0.001     28.61
-Mg            1.411e-03
-   Mg+2            1.319e-03   8.951e-04    -2.880    -3.048    -0.168    -21.62
-   MgHCO3+         6.178e-05   5.578e-05    -4.209    -4.254    -0.044      5.53
-   MgSO4           2.833e-05   2.845e-05    -4.548    -4.546     0.002     -7.92
+   H2              0.000e+00   0.000e+00   -44.387   -44.386     0.001     28.61
+Mg            1.413e-03
+   Mg+2            1.320e-03   8.958e-04    -2.879    -3.048    -0.168    -21.62
+   MgHCO3+         6.180e-05   5.580e-05    -4.209    -4.253    -0.044      5.53
+   MgSO4           2.903e-05   2.916e-05    -4.537    -4.535     0.002     -0.40
    MgCO3           2.369e-06   2.375e-06    -5.625    -5.624     0.001    -17.09
-   MgOH+           3.979e-08   3.617e-08    -7.400    -7.442    -0.041     (0)  
-   Mg(SO4)2-2      1.656e-08   1.138e-08    -7.781    -7.944    -0.163      6.69
+   MgOH+           3.981e-08   3.618e-08    -7.400    -7.441    -0.041     (0)  
+   Mg(SO4)2-2      1.739e-08   1.194e-08    -7.760    -7.923    -0.163     37.85
 Na            1.227e-04
-   Na+             1.219e-04   1.103e-04    -3.914    -3.957    -0.043     -1.38
-   NaHCO3          5.094e-07   5.117e-07    -6.293    -6.291     0.002     31.73
-   NaSO4-          2.405e-07   2.180e-07    -6.619    -6.662    -0.043    -15.24
+   Na+             1.220e-04   1.104e-04    -3.914    -3.957    -0.044     -1.38
+   NaHCO3          5.096e-07   5.119e-07    -6.293    -6.291     0.002     31.73
+   NaSO4-          1.334e-07   1.206e-07    -6.875    -6.919    -0.044     16.98
+   Na2SO4          6.478e-15   6.491e-15   -14.189   -14.188     0.001     47.96
 O(0)          5.111e-04
    O2              2.556e-04   2.561e-04    -3.593    -3.592     0.001     30.40
 S(-2)         0.000e+00
-   HS-             0.000e+00   0.000e+00  -142.244  -142.289    -0.045     20.67
-   H2S             0.000e+00   0.000e+00  -142.395  -142.394     0.001     36.27
-   S-2             0.000e+00   0.000e+00  -147.988  -148.161    -0.173     (0)  
-   (H2S)2          0.000e+00   0.000e+00  -286.067  -286.066     0.001     30.09
+   HS-             0.000e+00   0.000e+00  -142.199  -142.244    -0.045     20.67
+   H2S             0.000e+00   0.000e+00  -142.349  -142.348     0.001     36.27
+   S-2             0.000e+00   0.000e+00  -147.943  -148.115    -0.173     (0)  
+   (H2S)2          0.000e+00   0.000e+00  -285.976  -285.975     0.001     30.09
 S(6)          2.351e-04
-   SO4-2           1.808e-04   1.214e-04    -3.743    -3.916    -0.173     17.83
-   MgSO4           2.833e-05   2.845e-05    -4.548    -4.546     0.002     -7.92
-   CaSO4           2.566e-05   2.572e-05    -4.591    -4.590     0.001      7.50
-   NaSO4-          2.405e-07   2.180e-07    -6.619    -6.662    -0.043    -15.24
-   Mg(SO4)2-2      1.656e-08   1.138e-08    -7.781    -7.944    -0.163      6.69
-   HSO4-           1.174e-09   1.060e-09    -8.930    -8.975    -0.044     40.34
-   CaHSO4+         1.681e-11   1.519e-11   -10.774   -10.819    -0.044     (0)  
+   SO4-2           1.852e-04   1.243e-04    -3.732    -3.905    -0.173     14.68
+   MgSO4           2.903e-05   2.916e-05    -4.537    -4.535     0.002     -0.40
+   CaSO4           2.065e-05   2.068e-05    -4.685    -4.685     0.000      7.22
+   NaSO4-          1.334e-07   1.206e-07    -6.875    -6.919    -0.044     16.98
+   Mg(SO4)2-2      1.739e-08   1.194e-08    -7.760    -7.923    -0.163     37.85
+   HSO4-           1.203e-09   1.086e-09    -8.920    -8.964    -0.044     40.34
+   CaHSO4+         1.724e-11   1.557e-11   -10.764   -10.808    -0.044     (0)  
+   Na2SO4          6.478e-15   6.491e-15   -14.189   -14.188     0.001     47.96
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
-  Anhydrite        -2.56     -6.84   -4.28  CaSO4
+  Anhydrite        -2.51     -6.83   -4.31  CaSO4
   Aragonite        -0.14     -8.48   -8.34  CaCO3
   Calcite           0.00     -8.48   -8.48  CaCO3
-  CH4(g)         -140.75   -143.56   -2.80  CH4
+  CH4(g)         -140.72   -143.52   -2.80  CH4
   CO2(g)           -1.50     -2.97   -1.47  CO2	 Pressure   0.0 atm, phi 1.000
   Dolomite          0.00    -17.08  -17.08  CaMg(CO3)2
-  Epsomite         -5.23     -6.96   -1.74  MgSO4:7H2O
-  Gypsum           -2.26     -6.84   -4.58  CaSO4:2H2O
-  H2(g)           -41.29    -44.39   -3.10  H2
+  Epsomite         -5.22     -6.95   -1.74  MgSO4:7H2O
+  Gypsum           -2.28     -6.83   -4.55  CaSO4:2H2O
+  H2(g)           -41.28    -44.39   -3.10  H2
   H2O(g)           -1.50     -0.00    1.50  H2O
-  H2S(g)         -141.40   -149.34   -7.94  H2S
+  H2S(g)         -141.35   -149.29   -7.94  H2S
   Halite           -9.45     -7.88    1.57  NaCl
-  Hexahydrite      -5.40     -6.96   -1.57  MgSO4:6H2O
-  Kieserite        -5.80     -6.96   -1.16  MgSO4:H2O
-  Mirabilite      -10.59    -11.83   -1.24  Na2SO4:10H2O
+  Hexahydrite      -5.39     -6.95   -1.57  MgSO4:6H2O
+  Kieserite        -5.79     -6.95   -1.16  MgSO4:H2O
+  Mirabilite      -11.11    -11.82   -0.71  Na2SO4:10H2O
   O2(g)            -0.70     -3.59   -2.89  O2
-  Sulfur         -106.03   -101.15    4.88  S
-  Thenardite      -11.53    -11.83   -0.30  Na2SO4
+  Sulfur         -105.99   -101.11    4.88  S
+  Thenardite      -12.47    -11.82    0.65  Na2SO4
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -941,16 +949,16 @@ Using pure phase assemblage 1.	Pure-phase assemblage after simulation 5.
 Phase               SI  log IAP  log K(T, P)   Initial       Final       Delta
 
 Calcite          -0.01    -8.49     -8.48    0.000e+00           0   0.000e+00
-Dolomite          0.00   -17.08    -17.08    1.567e+00   1.567e+00   3.988e-07
+Dolomite          0.00   -17.08    -17.08    1.567e+00   1.567e+00   4.124e-07
 
 ------------------------------Surface composition------------------------------
 
 Diffuse Double Layer Surface-Complexation Model
 
 Surf          
-	  2.452e-03  Surface charge, eq
-	  1.314e-02  sigma, C/m²
-	  5.022e-02  psi, V
+	  2.454e-03  Surface charge, eq
+	  1.315e-02  sigma, C/m²
+	  5.023e-02  psi, V
 	 -1.955e+00  -F*psi/RT
 	  1.416e-01  exp(-F*psi/RT)
 	  6.000e+02  specific area, m²/g
@@ -962,12 +970,12 @@ Surf
 	                                   Mole                     Log
 	Species               Moles    Fraction    Molality    Molality
 
-	SurfOH            5.085e-02       0.726   5.086e-02      -1.294
+	SurfOH            5.085e-02       0.726   5.085e-02      -1.294
 	SurfOH2+          1.263e-02       0.180   1.263e-02      -1.899
-	SurfO-            4.692e-03       0.067   4.693e-03      -2.329
-	SurfOHAsO4-3      1.826e-03       0.026   1.826e-03      -2.738
-	SurfHAsO4-        2.521e-06       0.000   2.521e-06      -5.598
-	SurfH2AsO4        2.025e-08       0.000   2.025e-08      -7.694
+	SurfO-            4.691e-03       0.067   4.691e-03      -2.329
+	SurfOHAsO4-3      1.827e-03       0.026   1.827e-03      -2.738
+	SurfHAsO4-        2.523e-06       0.000   2.523e-06      -5.598
+	SurfH2AsO4        2.027e-08       0.000   2.027e-08      -7.693
 
 -----------------------------Exchange composition------------------------------
 
@@ -976,37 +984,37 @@ X                1.000e+00 mol
 	                               Equiv-    Equivalent      Log 
 	Species             Moles      alents      Fraction     Gamma
 
-	CaX2              3.368e-01   6.735e-01   6.735e-01    -0.171
-	MgX2              1.628e-01   3.255e-01   3.255e-01    -0.168
-	NaX               9.536e-04   9.536e-04   9.536e-04    -0.043
+	CaX2              3.366e-01   6.733e-01   6.733e-01    -0.171
+	MgX2              1.629e-01   3.258e-01   3.258e-01    -0.168
+	NaX               9.540e-04   9.540e-04   9.540e-04    -0.043
 
 -----------------------------Solution composition------------------------------
 
 	Elements           Molality       Moles
 
-	As                1.837e-10   1.837e-10
-	C                 7.050e-03   7.050e-03
-	Ca                1.803e-03   1.803e-03
+	As                1.838e-10   1.838e-10
+	C                 7.048e-03   7.048e-03
+	Ca                1.799e-03   1.799e-03
 	Cl                1.337e-04   1.337e-04
-	Mg                1.431e-03   1.431e-03
+	Mg                1.434e-03   1.434e-03
 	Na                1.227e-04   1.227e-04
 	S                 2.351e-04   2.351e-04
 
 ----------------------------Description of solution----------------------------
 
                                        pH  =   7.046      Charge balance
-                                       pe  =  13.576      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  25°C)  = 602
+                                       pe  =  13.572      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm,  25°C)  = 601
                           Density (g/cm³)  =   0.99746
                                Volume (L)  =   1.00305
-                        Viscosity (mPa s)  =   0.89550
+                        Viscosity (mPa s)  =   0.89566
                         Activity of water  =   1.000
-                 Ionic strength (mol/kgw)  =   9.645e-03
+                 Ionic strength (mol/kgw)  =   9.659e-03
                        Mass of water (kg)  =   9.999e-01
-                 Total alkalinity (eq/kg)  =   5.987e-03
-                       Total CO2 (mol/kg)  =   7.050e-03
+                 Total alkalinity (eq/kg)  =   5.985e-03
+                       Total CO2 (mol/kg)  =   7.048e-03
                          Temperature (°C)  =  25.00
-                  Electrical balance (eq)  =   7.167e-09
+                  Electrical balance (eq)  =   7.192e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
                                Iterations  =  11
                                   Total H  = 1.110125e+02
@@ -1018,86 +1026,88 @@ X                1.000e+00 mol
    Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
    OH-             1.248e-07   1.125e-07    -6.904    -6.949    -0.045     -4.04
-   H+              9.833e-08   8.993e-08    -7.007    -7.046    -0.039      0.00
+   H+              9.838e-08   8.997e-08    -7.007    -7.046    -0.039      0.00
    H2O             5.551e+01   9.998e-01     1.744    -0.000     0.000     18.07
-As            1.837e-10
-   HAsO4-2         1.145e-10   7.625e-11    -9.941   -10.118    -0.177     (0)  
-   H2AsO4-         6.923e-11   6.254e-11   -10.160   -10.204    -0.044     (0)  
-   AsO4-3          6.692e-15   2.681e-15   -14.174   -14.572    -0.397     (0)  
-   H3AsO4          9.752e-16   9.773e-16   -15.011   -15.010     0.001     (0)  
+As            1.838e-10
+   HAsO4-2         1.145e-10   7.627e-11    -9.941   -10.118    -0.177     (0)  
+   H2AsO4-         6.927e-11   6.258e-11   -10.159   -10.204    -0.044     (0)  
+   AsO4-3          6.694e-15   2.681e-15   -14.174   -14.572    -0.397     (0)  
+   H3AsO4          9.762e-16   9.783e-16   -15.010   -15.010     0.001     (0)  
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -143.556  -143.555     0.001     35.46
-C(4)          7.050e-03
-   HCO3-           5.873e-03   5.324e-03    -2.231    -2.274    -0.043     24.65
+   CH4             0.000e+00   0.000e+00  -143.521  -143.520     0.001     35.46
+C(4)          7.048e-03
+   HCO3-           5.871e-03   5.322e-03    -2.231    -2.274    -0.043     24.65
    CO2             1.075e-03   1.077e-03    -2.969    -2.968     0.001     34.43
-   MgHCO3+         6.263e-05   5.655e-05    -4.203    -4.248    -0.044      5.53
-   CaHCO3+         2.664e-05   2.418e-05    -4.574    -4.616    -0.042      9.72
-   CaCO3           5.481e-06   5.493e-06    -5.261    -5.260     0.001    -14.60
-   CO3-2           4.113e-06   2.776e-06    -5.386    -5.557    -0.171     -3.67
-   MgCO3           2.400e-06   2.405e-06    -5.620    -5.619     0.001    -17.09
-   NaHCO3          5.093e-07   5.116e-07    -6.293    -6.291     0.002     31.73
+   MgHCO3+         6.270e-05   5.660e-05    -4.203    -4.247    -0.044      5.53
+   CaHCO3+         2.664e-05   2.418e-05    -4.575    -4.617    -0.042      9.72
+   CaCO3           5.478e-06   5.490e-06    -5.261    -5.260     0.001    -14.60
+   CO3-2           4.110e-06   2.774e-06    -5.386    -5.557    -0.171     -3.67
+   MgCO3           2.401e-06   2.406e-06    -5.620    -5.619     0.001    -17.09
+   NaHCO3          5.095e-07   5.118e-07    -6.293    -6.291     0.002     31.73
    (CO2)2          2.123e-08   2.128e-08    -7.673    -7.672     0.001     68.87
-Ca            1.803e-03
-   Ca+2            1.746e-03   1.178e-03    -2.758    -2.929    -0.171    -17.93
-   CaHCO3+         2.664e-05   2.418e-05    -4.574    -4.616    -0.042      9.72
-   CaSO4           2.536e-05   2.542e-05    -4.596    -4.595     0.001      7.50
-   CaCO3           5.481e-06   5.493e-06    -5.261    -5.260     0.001    -14.60
+Ca            1.799e-03
+   Ca+2            1.747e-03   1.178e-03    -2.758    -2.929    -0.171    -17.93
+   CaHCO3+         2.664e-05   2.418e-05    -4.575    -4.617    -0.042      9.72
+   CaSO4           2.040e-05   2.042e-05    -4.690    -4.690     0.000      7.22
+   CaCO3           5.478e-06   5.490e-06    -5.261    -5.260     0.001    -14.60
    CaOH+           2.405e-09   2.173e-09    -8.619    -8.663    -0.044     (0)  
-   CaHSO4+         1.663e-11   1.502e-11   -10.779   -10.823    -0.044     (0)  
+   CaHSO4+         1.704e-11   1.539e-11   -10.769   -10.813    -0.044     (0)  
 Cl            1.337e-04
    Cl-             1.337e-04   1.206e-04    -3.874    -3.919    -0.045     18.14
-   HCl             3.702e-12   3.737e-12   -11.432   -11.427     0.004     (0)  
+   HCl             3.703e-12   3.739e-12   -11.431   -11.427     0.004     (0)  
 H(0)          0.000e+00
-   H2              0.000e+00   0.000e+00   -44.395   -44.394     0.001     28.61
-Mg            1.431e-03
-   Mg+2            1.337e-03   9.078e-04    -2.874    -3.042    -0.168    -21.62
-   MgHCO3+         6.263e-05   5.655e-05    -4.203    -4.248    -0.044      5.53
-   MgSO4           2.872e-05   2.885e-05    -4.542    -4.540     0.002     -7.92
-   MgCO3           2.400e-06   2.405e-06    -5.620    -5.619     0.001    -17.09
-   MgOH+           4.031e-08   3.664e-08    -7.395    -7.436    -0.041     (0)  
-   Mg(SO4)2-2      1.678e-08   1.153e-08    -7.775    -7.938    -0.163      6.68
+   H2              0.000e+00   0.000e+00   -44.387   -44.386     0.001     28.61
+Mg            1.434e-03
+   Mg+2            1.339e-03   9.091e-04    -2.873    -3.041    -0.168    -21.62
+   MgHCO3+         6.270e-05   5.660e-05    -4.203    -4.247    -0.044      5.53
+   MgSO4           2.944e-05   2.957e-05    -4.531    -4.529     0.002     -0.40
+   MgCO3           2.401e-06   2.406e-06    -5.620    -5.619     0.001    -17.09
+   MgOH+           4.035e-08   3.668e-08    -7.394    -7.436    -0.041     (0)  
+   Mg(SO4)2-2      1.762e-08   1.210e-08    -7.754    -7.917    -0.163     37.85
 Na            1.227e-04
-   Na+             1.220e-04   1.103e-04    -3.914    -3.957    -0.043     -1.38
-   NaHCO3          5.093e-07   5.116e-07    -6.293    -6.291     0.002     31.73
-   NaSO4-          2.404e-07   2.180e-07    -6.619    -6.662    -0.043    -15.24
+   Na+             1.221e-04   1.104e-04    -3.913    -3.957    -0.043     -1.38
+   NaHCO3          5.095e-07   5.118e-07    -6.293    -6.291     0.002     31.73
+   NaSO4-          1.334e-07   1.205e-07    -6.875    -6.919    -0.044     16.98
+   Na2SO4          6.477e-15   6.489e-15   -14.189   -14.188     0.001     47.96
 O(0)          5.111e-04
    O2              2.556e-04   2.561e-04    -3.593    -3.592     0.001     30.40
 S(-2)         0.000e+00
-   HS-             0.000e+00   0.000e+00  -142.244  -142.289    -0.045     20.67
-   H2S             0.000e+00   0.000e+00  -142.394  -142.393     0.001     36.27
-   S-2             0.000e+00   0.000e+00  -147.988  -148.161    -0.173     (0)  
-   (H2S)2          0.000e+00   0.000e+00  -286.066  -286.065     0.001     30.09
+   HS-             0.000e+00   0.000e+00  -142.199  -142.244    -0.045     20.67
+   H2S             0.000e+00   0.000e+00  -142.349  -142.348     0.001     36.27
+   S-2             0.000e+00   0.000e+00  -147.943  -148.116    -0.173     (0)  
+   (H2S)2          0.000e+00   0.000e+00  -285.975  -285.974     0.001     30.09
 S(6)          2.351e-04
-   SO4-2           1.807e-04   1.214e-04    -3.743    -3.916    -0.173     17.83
-   MgSO4           2.872e-05   2.885e-05    -4.542    -4.540     0.002     -7.92
-   CaSO4           2.536e-05   2.542e-05    -4.596    -4.595     0.001      7.50
-   NaSO4-          2.404e-07   2.180e-07    -6.619    -6.662    -0.043    -15.24
-   Mg(SO4)2-2      1.678e-08   1.153e-08    -7.775    -7.938    -0.163      6.68
-   HSO4-           1.175e-09   1.061e-09    -8.930    -8.974    -0.044     40.34
-   CaHSO4+         1.663e-11   1.502e-11   -10.779   -10.823    -0.044     (0)  
+   SO4-2           1.851e-04   1.243e-04    -3.733    -3.906    -0.173     14.68
+   MgSO4           2.944e-05   2.957e-05    -4.531    -4.529     0.002     -0.40
+   CaSO4           2.040e-05   2.042e-05    -4.690    -4.690     0.000      7.22
+   NaSO4-          1.334e-07   1.205e-07    -6.875    -6.919    -0.044     16.98
+   Mg(SO4)2-2      1.762e-08   1.210e-08    -7.754    -7.917    -0.163     37.85
+   HSO4-           1.203e-09   1.087e-09    -8.920    -8.964    -0.044     40.34
+   CaHSO4+         1.704e-11   1.539e-11   -10.769   -10.813    -0.044     (0)  
+   Na2SO4          6.477e-15   6.489e-15   -14.189   -14.188     0.001     47.96
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
-  Anhydrite        -2.57     -6.84   -4.28  CaSO4
+  Anhydrite        -2.52     -6.83   -4.31  CaSO4
   Aragonite        -0.15     -8.49   -8.34  CaCO3
   Calcite          -0.01     -8.49   -8.48  CaCO3
-  CH4(g)         -140.75   -143.55   -2.80  CH4
+  CH4(g)         -140.72   -143.52   -2.80  CH4
   CO2(g)           -1.50     -2.97   -1.47  CO2
   Dolomite          0.00    -17.08  -17.08  CaMg(CO3)2
-  Epsomite         -5.22     -6.96   -1.74  MgSO4:7H2O
-  Gypsum           -2.26     -6.85   -4.58  CaSO4:2H2O
-  H2(g)           -41.29    -44.39   -3.10  H2
+  Epsomite         -5.21     -6.95   -1.74  MgSO4:7H2O
+  Gypsum           -2.29     -6.83   -4.55  CaSO4:2H2O
+  H2(g)           -41.28    -44.39   -3.10  H2
   H2O(g)           -1.50     -0.00    1.50  H2O
-  H2S(g)         -141.40   -149.34   -7.94  H2S
+  H2S(g)         -141.35   -149.29   -7.94  H2S
   Halite           -9.45     -7.88    1.57  NaCl
-  Hexahydrite      -5.39     -6.96   -1.57  MgSO4:6H2O
-  Kieserite        -5.80     -6.96   -1.16  MgSO4:H2O
-  Mirabilite      -10.59    -11.83   -1.24  Na2SO4:10H2O
+  Hexahydrite      -5.38     -6.95   -1.57  MgSO4:6H2O
+  Kieserite        -5.79     -6.95   -1.16  MgSO4:H2O
+  Mirabilite      -11.11    -11.82   -0.71  Na2SO4:10H2O
   O2(g)            -0.70     -3.59   -2.89  O2
-  Sulfur         -106.03   -101.15    4.88  S
-  Thenardite      -11.53    -11.83   -0.30  Na2SO4
+  Sulfur         -105.99   -101.11    4.88  S
+  Thenardite      -12.47    -11.82    0.65  Na2SO4
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
diff --git a/ex14.sel b/ex14.sel
index ee307064..e975e193 100644
--- a/ex14.sel
+++ b/ex14.sel
@@ -1,202 +1,202 @@
         step	        m_Ca	        m_Mg	        m_Na	     umol_As	          pH	mmol_sorbedAs	
-           1	  4.6224e-01	  1.6417e-01	  5.4020e+00	  2.5000e-02	  5.7200e+00	  0.0000e+00	
-           1	  3.4012e-04	  2.8376e-04	  9.8893e-02	  6.9061e-04	  7.1604e+00	  1.8502e+00	
-           2	  2.8798e-05	  2.0914e-05	  2.4017e-02	  7.7563e-02	  8.6169e+00	  1.8501e+00	
-           3	  1.4730e-05	  9.6045e-06	  1.4376e-02	  6.0687e-01	  9.1600e+00	  1.8495e+00	
-           4	  1.2797e-05	  8.0657e-06	  1.2262e-02	  1.0664e+00	  9.3111e+00	  1.8485e+00	
-           5	  1.2388e-05	  7.7402e-06	  1.1473e-02	  1.2555e+00	  9.3547e+00	  1.8472e+00	
-           6	  1.2412e-05	  7.7568e-06	  1.1090e-02	  1.2842e+00	  9.3600e+00	  1.8459e+00	
-           7	  1.2606e-05	  7.9080e-06	  1.0866e-02	  1.2413e+00	  9.3499e+00	  1.8447e+00	
-           8	  1.2879e-05	  8.1219e-06	  1.0710e-02	  1.1714e+00	  9.3334e+00	  1.8435e+00	
-           9	  1.3195e-05	  8.3693e-06	  1.0588e-02	  1.0944e+00	  9.3143e+00	  1.8424e+00	
-          10	  1.3537e-05	  8.6376e-06	  1.0483e-02	  1.0181e+00	  9.2942e+00	  1.8414e+00	
-          11	  1.3899e-05	  8.9215e-06	  1.0388e-02	  9.4559e-01	  9.2738e+00	  1.8405e+00	
-          12	  1.4278e-05	  9.2189e-06	  1.0300e-02	  8.7770e-01	  9.2533e+00	  1.8396e+00	
-          13	  1.4674e-05	  9.5292e-06	  1.0218e-02	  8.1456e-01	  9.2330e+00	  1.8388e+00	
-          14	  1.5086e-05	  9.8526e-06	  1.0139e-02	  7.5594e-01	  9.2127e+00	  1.8380e+00	
-          15	  1.5516e-05	  1.0190e-05	  1.0065e-02	  7.0154e-01	  9.1925e+00	  1.8373e+00	
-          16	  1.5964e-05	  1.0541e-05	  9.9941e-03	  6.5104e-01	  9.1725e+00	  1.8367e+00	
-          17	  1.6431e-05	  1.0908e-05	  9.9263e-03	  6.0413e-01	  9.1525e+00	  1.8361e+00	
-          18	  1.6919e-05	  1.1291e-05	  9.8615e-03	  5.6054e-01	  9.1325e+00	  1.8355e+00	
-          19	  1.7429e-05	  1.1691e-05	  9.7994e-03	  5.2000e-01	  9.1127e+00	  1.8350e+00	
-          20	  1.7963e-05	  1.2109e-05	  9.7399e-03	  4.8229e-01	  9.0928e+00	  1.8345e+00	
-          21	  1.8521e-05	  1.2547e-05	  9.6827e-03	  4.4720e-01	  9.0729e+00	  1.8340e+00	
-          22	  1.9106e-05	  1.3006e-05	  9.6278e-03	  4.1452e-01	  9.0531e+00	  1.8336e+00	
-          23	  1.9719e-05	  1.3487e-05	  9.5749e-03	  3.8410e-01	  9.0332e+00	  1.8332e+00	
-          24	  2.0362e-05	  1.3991e-05	  9.5240e-03	  3.5576e-01	  9.0133e+00	  1.8329e+00	
-          25	  2.1037e-05	  1.4521e-05	  9.4749e-03	  3.2937e-01	  8.9934e+00	  1.8326e+00	
-          26	  2.1746e-05	  1.5077e-05	  9.4275e-03	  3.0479e-01	  8.9733e+00	  1.8323e+00	
-          27	  2.2492e-05	  1.5662e-05	  9.3817e-03	  2.8190e-01	  8.9533e+00	  1.8320e+00	
-          28	  2.3276e-05	  1.6277e-05	  9.3374e-03	  2.6057e-01	  8.9331e+00	  1.8317e+00	
-          29	  2.4102e-05	  1.6925e-05	  9.2944e-03	  2.4072e-01	  8.9128e+00	  1.8315e+00	
-          30	  2.4972e-05	  1.7607e-05	  9.2528e-03	  2.2224e-01	  8.8925e+00	  1.8313e+00	
-          31	  2.5890e-05	  1.8327e-05	  9.2123e-03	  2.0503e-01	  8.8720e+00	  1.8310e+00	
-          32	  2.6858e-05	  1.9087e-05	  9.1730e-03	  1.8903e-01	  8.8514e+00	  1.8309e+00	
-          33	  2.7881e-05	  1.9889e-05	  9.1347e-03	  1.7414e-01	  8.8307e+00	  1.8307e+00	
-          34	  2.8963e-05	  2.0738e-05	  9.0973e-03	  1.6030e-01	  8.8098e+00	  1.8305e+00	
-          35	  3.0107e-05	  2.1635e-05	  9.0608e-03	  1.4744e-01	  8.7887e+00	  1.8304e+00	
-          36	  3.1318e-05	  2.2585e-05	  9.0251e-03	  1.3549e-01	  8.7675e+00	  1.8302e+00	
-          37	  3.2602e-05	  2.3592e-05	  8.9902e-03	  1.2440e-01	  8.7461e+00	  1.8301e+00	
-          38	  3.3964e-05	  2.4659e-05	  8.9558e-03	  1.1412e-01	  8.7246e+00	  1.8300e+00	
-          39	  3.5409e-05	  2.5793e-05	  8.9221e-03	  1.0458e-01	  8.7028e+00	  1.8299e+00	
-          40	  3.6945e-05	  2.6997e-05	  8.8888e-03	  9.5744e-02	  8.6808e+00	  1.8298e+00	
-          41	  3.8578e-05	  2.8278e-05	  8.8559e-03	  8.7564e-02	  8.6586e+00	  1.8297e+00	
-          42	  4.0316e-05	  2.9641e-05	  8.8234e-03	  7.9998e-02	  8.6362e+00	  1.8296e+00	
-          43	  4.2168e-05	  3.1093e-05	  8.7911e-03	  7.3004e-02	  8.6136e+00	  1.8296e+00	
-          44	  4.4143e-05	  3.2641e-05	  8.7589e-03	  6.6546e-02	  8.5907e+00	  1.8295e+00	
-          45	  4.6251e-05	  3.4294e-05	  8.7268e-03	  6.0588e-02	  8.5675e+00	  1.8294e+00	
-          46	  4.8503e-05	  3.6060e-05	  8.6947e-03	  5.5097e-02	  8.5441e+00	  1.8294e+00	
-          47	  5.0912e-05	  3.7949e-05	  8.6625e-03	  5.0041e-02	  8.5204e+00	  1.8293e+00	
-          48	  5.3491e-05	  3.9971e-05	  8.6300e-03	  4.5392e-02	  8.4964e+00	  1.8293e+00	
-          49	  5.6256e-05	  4.2138e-05	  8.5972e-03	  4.1120e-02	  8.4721e+00	  1.8292e+00	
-          50	  5.9221e-05	  4.4462e-05	  8.5640e-03	  3.7201e-02	  8.4475e+00	  1.8292e+00	
-          51	  6.2406e-05	  4.6958e-05	  8.5301e-03	  3.3609e-02	  8.4226e+00	  1.8292e+00	
-          52	  6.5830e-05	  4.9642e-05	  8.4956e-03	  3.0322e-02	  8.3973e+00	  1.8291e+00	
-          53	  6.9514e-05	  5.2529e-05	  8.4602e-03	  2.7317e-02	  8.3718e+00	  1.8291e+00	
-          54	  7.3485e-05	  5.5640e-05	  8.4238e-03	  2.4574e-02	  8.3459e+00	  1.8291e+00	
-          55	  7.7766e-05	  5.8996e-05	  8.3863e-03	  2.2075e-02	  8.3196e+00	  1.8291e+00	
-          56	  8.2389e-05	  6.2618e-05	  8.3474e-03	  1.9801e-02	  8.2930e+00	  1.8290e+00	
-          57	  8.7386e-05	  6.6532e-05	  8.3070e-03	  1.7734e-02	  8.2660e+00	  1.8290e+00	
-          58	  9.2793e-05	  7.0768e-05	  8.2648e-03	  1.5859e-02	  8.2386e+00	  1.8290e+00	
-          59	  9.8649e-05	  7.5354e-05	  8.2207e-03	  1.4162e-02	  8.2109e+00	  1.8290e+00	
-          60	  1.0500e-04	  8.0327e-05	  8.1743e-03	  1.2627e-02	  8.1828e+00	  1.8290e+00	
-          61	  1.1189e-04	  8.5723e-05	  8.1255e-03	  1.1242e-02	  8.1543e+00	  1.8290e+00	
-          62	  1.1938e-04	  9.1584e-05	  8.0738e-03	  9.9950e-03	  8.1254e+00	  1.8290e+00	
-          63	  1.2751e-04	  9.7956e-05	  8.0191e-03	  8.8736e-03	  8.0962e+00	  1.8290e+00	
-          64	  1.3637e-04	  1.0489e-04	  7.9610e-03	  7.8674e-03	  8.0666e+00	  1.8289e+00	
-          65	  1.4602e-04	  1.1244e-04	  7.8991e-03	  6.9663e-03	  8.0366e+00	  1.8289e+00	
-          66	  1.5653e-04	  1.2066e-04	  7.8330e-03	  6.1611e-03	  8.0062e+00	  1.8289e+00	
-          67	  1.6799e-04	  1.2963e-04	  7.7623e-03	  5.4429e-03	  7.9756e+00	  1.8289e+00	
-          68	  1.8049e-04	  1.3940e-04	  7.6865e-03	  4.8037e-03	  7.9446e+00	  1.8289e+00	
-          69	  1.9413e-04	  1.5007e-04	  7.6053e-03	  4.2361e-03	  7.9133e+00	  1.8289e+00	
-          70	  2.0902e-04	  1.6170e-04	  7.5180e-03	  3.7330e-03	  7.8817e+00	  1.8289e+00	
-          71	  2.2526e-04	  1.7439e-04	  7.4242e-03	  3.2880e-03	  7.8499e+00	  1.8289e+00	
-          72	  2.4297e-04	  1.8823e-04	  7.3235e-03	  2.8954e-03	  7.8180e+00	  1.8289e+00	
-          73	  2.6228e-04	  2.0331e-04	  7.2151e-03	  2.5496e-03	  7.7859e+00	  1.8289e+00	
-          74	  2.8331e-04	  2.1973e-04	  7.0987e-03	  2.2456e-03	  7.7537e+00	  1.8289e+00	
-          75	  3.0619e-04	  2.3759e-04	  6.9737e-03	  1.9790e-03	  7.7214e+00	  1.8289e+00	
-          76	  3.3104e-04	  2.5698e-04	  6.8397e-03	  1.7456e-03	  7.6893e+00	  1.8289e+00	
-          77	  3.5798e-04	  2.7798e-04	  6.6963e-03	  1.5416e-03	  7.6572e+00	  1.8289e+00	
-          78	  3.8711e-04	  3.0069e-04	  6.5431e-03	  1.3636e-03	  7.6254e+00	  1.8289e+00	
-          79	  4.1854e-04	  3.2518e-04	  6.3799e-03	  1.2085e-03	  7.5938e+00	  1.8289e+00	
-          80	  4.5223e-04	  3.5158e-04	  6.2066e-03	  1.0736e-03	  7.5627e+00	  1.8289e+00	
-          81	  4.8765e-04	  3.8060e-04	  6.0223e-03	  9.5591e-04	  7.5319e+00	  1.8289e+00	
-          82	  5.2542e-04	  4.1158e-04	  5.8285e-03	  8.5381e-04	  7.5017e+00	  1.8289e+00	
-          83	  5.6547e-04	  4.4448e-04	  5.6253e-03	  7.6535e-04	  7.4722e+00	  1.8289e+00	
-          84	  6.0773e-04	  4.7922e-04	  5.4134e-03	  6.8877e-04	  7.4435e+00	  1.8289e+00	
-          85	  6.5205e-04	  5.1570e-04	  5.1935e-03	  6.2251e-04	  7.4157e+00	  1.8289e+00	
-          86	  6.9826e-04	  5.5377e-04	  4.9668e-03	  5.6518e-04	  7.3888e+00	  1.8289e+00	
-          87	  7.4613e-04	  5.9324e-04	  4.7345e-03	  5.1559e-04	  7.3631e+00	  1.8289e+00	
-          88	  7.9538e-04	  6.3387e-04	  4.4979e-03	  4.7268e-04	  7.3385e+00	  1.8289e+00	
-          89	  8.4568e-04	  6.7540e-04	  4.2586e-03	  4.3553e-04	  7.3150e+00	  1.8289e+00	
-          90	  8.9670e-04	  7.1753e-04	  4.0183e-03	  4.0336e-04	  7.2928e+00	  1.8289e+00	
-          91	  9.4805e-04	  7.5995e-04	  3.7788e-03	  3.7548e-04	  7.2719e+00	  1.8289e+00	
-          92	  9.9935e-04	  8.0234e-04	  3.5416e-03	  3.5130e-04	  7.2522e+00	  1.8289e+00	
-          93	  1.0502e-03	  8.4437e-04	  3.3084e-03	  3.3030e-04	  7.2338e+00	  1.8289e+00	
-          94	  1.1003e-03	  8.8573e-04	  3.0808e-03	  3.1206e-04	  7.2167e+00	  1.8289e+00	
-          95	  1.1492e-03	  9.2613e-04	  2.8602e-03	  2.9619e-04	  7.2008e+00	  1.8289e+00	
-          96	  1.1966e-03	  9.6531e-04	  2.6478e-03	  2.8237e-04	  7.1861e+00	  1.8289e+00	
-          97	  1.2423e-03	  1.0030e-03	  2.4445e-03	  2.7032e-04	  7.1726e+00	  1.8289e+00	
-          98	  1.2860e-03	  1.0391e-03	  2.2513e-03	  2.5980e-04	  7.1602e+00	  1.8289e+00	
-          99	  1.3276e-03	  1.0734e-03	  2.0686e-03	  2.5061e-04	  7.1488e+00	  1.8289e+00	
-         100	  1.3669e-03	  1.1058e-03	  1.8968e-03	  2.4257e-04	  7.1384e+00	  1.8289e+00	
-         101	  1.4039e-03	  1.1362e-03	  1.7362e-03	  2.3553e-04	  7.1290e+00	  1.8289e+00	
-         102	  1.4385e-03	  1.1646e-03	  1.5868e-03	  2.2936e-04	  7.1204e+00	  1.8289e+00	
-         103	  1.4707e-03	  1.1910e-03	  1.4483e-03	  2.2395e-04	  7.1126e+00	  1.8289e+00	
-         104	  1.5005e-03	  1.2155e-03	  1.3205e-03	  2.1920e-04	  7.1056e+00	  1.8289e+00	
-         105	  1.5280e-03	  1.2380e-03	  1.2031e-03	  2.1502e-04	  7.0993e+00	  1.8289e+00	
-         106	  1.5533e-03	  1.2586e-03	  1.0956e-03	  2.1134e-04	  7.0936e+00	  1.8289e+00	
-         107	  1.5765e-03	  1.2775e-03	  9.9741e-04	  2.0810e-04	  7.0885e+00	  1.8289e+00	
-         108	  1.5977e-03	  1.2947e-03	  9.0805e-04	  2.0525e-04	  7.0839e+00	  1.8289e+00	
-         109	  1.6170e-03	  1.3104e-03	  8.2693e-04	  2.0274e-04	  7.0797e+00	  1.8289e+00	
-         110	  1.6345e-03	  1.3245e-03	  7.5347e-04	  2.0052e-04	  7.0760e+00	  1.8289e+00	
-         111	  1.6505e-03	  1.3373e-03	  6.8709e-04	  1.9857e-04	  7.0727e+00	  1.8289e+00	
-         112	  1.6648e-03	  1.3488e-03	  6.2722e-04	  1.9684e-04	  7.0698e+00	  1.8289e+00	
-         113	  1.6779e-03	  1.3592e-03	  5.7333e-04	  1.9531e-04	  7.0671e+00	  1.8289e+00	
-         114	  1.6896e-03	  1.3685e-03	  5.2489e-04	  1.9396e-04	  7.0648e+00	  1.8289e+00	
-         115	  1.7002e-03	  1.3768e-03	  4.8141e-04	  1.9277e-04	  7.0627e+00	  1.8289e+00	
-         116	  1.7097e-03	  1.3843e-03	  4.4244e-04	  1.9172e-04	  7.0608e+00	  1.8289e+00	
-         117	  1.7182e-03	  1.3909e-03	  4.0755e-04	  1.9079e-04	  7.0591e+00	  1.8289e+00	
-         118	  1.7259e-03	  1.3968e-03	  3.7634e-04	  1.8996e-04	  7.0577e+00	  1.8289e+00	
-         119	  1.7328e-03	  1.4021e-03	  3.4845e-04	  1.8923e-04	  7.0563e+00	  1.8289e+00	
-         120	  1.7390e-03	  1.4068e-03	  3.2355e-04	  1.8859e-04	  7.0552e+00	  1.8289e+00	
-         121	  1.7445e-03	  1.4109e-03	  3.0134e-04	  1.8802e-04	  7.0541e+00	  1.8289e+00	
-         122	  1.7495e-03	  1.4146e-03	  2.8153e-04	  1.8751e-04	  7.0532e+00	  1.8289e+00	
-         123	  1.7540e-03	  1.4179e-03	  2.6388e-04	  1.8706e-04	  7.0524e+00	  1.8289e+00	
-         124	  1.7580e-03	  1.4207e-03	  2.4816e-04	  1.8667e-04	  7.0516e+00	  1.8289e+00	
-         125	  1.7616e-03	  1.4233e-03	  2.3417e-04	  1.8632e-04	  7.0510e+00	  1.8289e+00	
-         126	  1.7648e-03	  1.4255e-03	  2.2171e-04	  1.8600e-04	  7.0504e+00	  1.8289e+00	
-         127	  1.7677e-03	  1.4274e-03	  2.1064e-04	  1.8573e-04	  7.0499e+00	  1.8289e+00	
-         128	  1.7703e-03	  1.4292e-03	  2.0079e-04	  1.8549e-04	  7.0494e+00	  1.8289e+00	
-         129	  1.7727e-03	  1.4307e-03	  1.9203e-04	  1.8527e-04	  7.0490e+00	  1.8289e+00	
-         130	  1.7748e-03	  1.4320e-03	  1.8425e-04	  1.8508e-04	  7.0487e+00	  1.8289e+00	
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+         196	  1.7985e-03	  1.4347e-03	  1.2271e-04	  1.8382e-04	  7.0459e+00	  1.8294e+00	
+         197	  1.7986e-03	  1.4345e-03	  1.2271e-04	  1.8382e-04	  7.0459e+00	  1.8294e+00	
+         198	  1.7988e-03	  1.4343e-03	  1.2270e-04	  1.8382e-04	  7.0459e+00	  1.8294e+00	
+         199	  1.7990e-03	  1.4342e-03	  1.2270e-04	  1.8382e-04	  7.0459e+00	  1.8294e+00	
+         200	  1.7991e-03	  1.4340e-03	  1.2270e-04	  1.8383e-04	  7.0459e+00	  1.8294e+00	
diff --git a/ex15.sel b/ex15.sel
index 5e9063e5..45a612bb 100644
--- a/ex15.sel
+++ b/ex15.sel
@@ -4,7 +4,7 @@
            1	      transp	          10	         9.5	        7200	           2	           6	     14.3937	  0.0000e+00	  0.0000e+00	  0.0000e+00	  0.0000e+00	  2.5000e+00	  0.0000e+00	  0.0000e+00	  1.3544e-04	
            1	      transp	          10	         9.5	       10800	           3	           6	     14.3937	  0.0000e+00	  0.0000e+00	  0.0000e+00	  0.0000e+00	  3.5000e+00	  0.0000e+00	  0.0000e+00	  1.3515e-04	
            1	      transp	          10	         9.5	       14400	           4	           6	     14.3937	  0.0000e+00	  0.0000e+00	  0.0000e+00	  0.0000e+00	  4.5000e+00	  0.0000e+00	  0.0000e+00	  1.3487e-04	
-           1	      transp	          10	         9.5	       18000	           5	           6	     14.3937	  4.1637e-17	  4.8356e-19	  8.3076e-13	  2.3172e-14	  5.5000e+00	  6.1781e-18	  1.4377e-22	  1.3459e-04	
+           1	      transp	          10	         9.5	       18000	           5	           6	     14.3937	  4.1637e-17	  4.8355e-19	  8.3076e-13	  2.3172e-14	  5.5000e+00	  6.1781e-18	  1.4377e-22	  1.3459e-04	
            1	      transp	          10	         9.5	       21600	           6	     6.00019	     14.3935	  5.3587e-15	  7.6672e-15	  1.0687e-10	  2.8548e-12	  6.5000e+00	  1.0994e-15	  2.6066e-18	  1.3431e-04	
            1	      transp	          10	         9.5	       25200	           7	     6.00441	     14.3893	  1.1039e-13	  3.4338e-12	  2.1803e-09	  6.2065e-11	  7.5000e+00	  2.2731e-14	  9.7754e-16	  1.3406e-04	
            1	      transp	          10	         9.5	       28800	           8	     6.03587	     14.3576	  8.7248e-13	  1.8088e-10	  1.6028e-08	  4.1366e-10	  8.5000e+00	  1.5703e-13	  4.8045e-14	  1.3399e-04	
diff --git a/ex16.out b/ex16.out
index eceb8f1a..e7005a14 100644
--- a/ex16.out
+++ b/ex16.out
@@ -85,7 +85,7 @@ Initial solution 1.
                                Volume (L)  =   1.00300
                         Viscosity (mPa s)  =   0.89070
                         Activity of water  =   1.000
-                 Ionic strength (mol/kgw)  =   4.855e-04
+                 Ionic strength (mol/kgw)  =   4.856e-04
                        Mass of water (kg)  =   1.000e+00
                     Total carbon (mol/kg)  =   7.828e-04
                        Total CO2 (mol/kg)  =   7.828e-04
@@ -108,20 +108,20 @@ C(4)          7.828e-04
    CO2             4.542e-04   4.543e-04    -3.343    -3.343     0.000     34.43
    HCO3-           3.283e-04   3.202e-04    -3.484    -3.495    -0.011     24.57
    MgHCO3+         1.003e-07   9.784e-08    -6.999    -7.009    -0.011      5.47
-   CaHCO3+         8.916e-08   8.698e-08    -7.050    -7.061    -0.011      9.66
-   NaHCO3          3.643e-08   3.643e-08    -7.439    -7.438     0.000     31.73
+   CaHCO3+         8.919e-08   8.700e-08    -7.050    -7.060    -0.011      9.66
+   NaHCO3          3.643e-08   3.644e-08    -7.439    -7.438     0.000     31.73
    CO3-2           2.629e-08   2.380e-08    -7.580    -7.623    -0.043     -3.97
    KHCO3           3.904e-09   3.904e-09    -8.408    -8.408     0.000     41.03
    (CO2)2          3.787e-09   3.788e-09    -8.422    -8.422     0.000     68.87
-   CaCO3           2.815e-09   2.815e-09    -8.550    -8.550     0.000    -14.60
+   CaCO3           2.816e-09   2.816e-09    -8.550    -8.550     0.000    -14.60
    MgCO3           5.930e-10   5.931e-10    -9.227    -9.227     0.000    -17.09
 Ca            7.800e-05
-   Ca+2            7.780e-05   7.042e-05    -4.109    -4.152    -0.043    -18.17
-   CaSO4           1.111e-07   1.111e-07    -6.954    -6.954     0.000      7.50
-   CaHCO3+         8.916e-08   8.698e-08    -7.050    -7.061    -0.011      9.66
-   CaCO3           2.815e-09   2.815e-09    -8.550    -8.550     0.000    -14.60
-   CaOH+           1.899e-11   1.852e-11   -10.721   -10.732    -0.011     (0)  
-   CaHSO4+         4.725e-13   4.608e-13   -12.326   -12.337    -0.011     (0)  
+   Ca+2            7.782e-05   7.044e-05    -4.109    -4.152    -0.043    -18.17
+   CaHCO3+         8.919e-08   8.700e-08    -7.050    -7.060    -0.011      9.66
+   CaSO4           8.745e-08   8.746e-08    -7.058    -7.058     0.000      7.22
+   CaCO3           2.816e-09   2.816e-09    -8.550    -8.550     0.000    -14.60
+   CaOH+           1.900e-11   1.853e-11   -10.721   -10.732    -0.011     (0)  
+   CaHSO4+         4.742e-13   4.624e-13   -12.324   -12.335    -0.011     (0)  
 Cl            1.400e-05
    Cl-             1.400e-05   1.365e-05    -4.854    -4.865    -0.011     18.07
    HCl             2.966e-12   2.967e-12   -11.528   -11.528     0.000     (0)  
@@ -130,29 +130,31 @@ H(0)          5.636e-24
 K             2.800e-05
    K+              2.799e-05   2.730e-05    -4.553    -4.564    -0.011      9.00
    KHCO3           3.904e-09   3.904e-09    -8.408    -8.408     0.000     41.03
-   KSO4-           3.777e-09   3.685e-09    -8.423    -8.434    -0.011     14.13
+   KSO4-           3.790e-09   3.697e-09    -8.421    -8.432    -0.011     17.92
 Mg            2.900e-05
    Mg+2            2.884e-05   2.611e-05    -4.540    -4.583    -0.043    -21.86
    MgHCO3+         1.003e-07   9.784e-08    -6.999    -7.009    -0.011      5.47
-   MgSO4           6.065e-08   6.066e-08    -7.217    -7.217     0.000     -7.92
+   MgSO4           6.085e-08   6.086e-08    -7.216    -7.216     0.000     -0.40
    MgCO3           5.930e-10   5.931e-10    -9.227    -9.227     0.000    -17.09
    MgOH+           1.540e-10   1.503e-10    -9.812    -9.823    -0.011     (0)  
-   Mg(SO4)2-2      1.956e-12   1.773e-12   -11.709   -11.751    -0.043     -8.04
+   Mg(SO4)2-2      1.969e-12   1.784e-12   -11.706   -11.749    -0.043     32.82
 Na            1.340e-04
-   Na+             1.339e-04   1.306e-04    -3.873    -3.884    -0.011     -1.49
-   NaHCO3          3.643e-08   3.643e-08    -7.439    -7.438     0.000     31.73
-   NaSO4-          1.934e-08   1.887e-08    -7.713    -7.724    -0.011    -22.22
+   Na+             1.340e-04   1.306e-04    -3.873    -3.884    -0.011     -1.49
+   NaHCO3          3.643e-08   3.644e-08    -7.439    -7.438     0.000     31.73
+   NaSO4-          1.048e-08   1.022e-08    -7.980    -7.991    -0.011     16.53
+   Na2SO4          6.507e-16   6.508e-16   -15.187   -15.187     0.000     47.96
 O(0)          0.000e+00
-   O2              0.000e+00   0.000e+00   -45.280   -45.280     0.000     30.40
+   O2              0.000e+00   0.000e+00   -45.263   -45.263     0.000     30.40
 S(6)          1.000e-05
-   SO4-2           9.805e-06   8.872e-06    -5.009    -5.052    -0.043     15.25
-   CaSO4           1.111e-07   1.111e-07    -6.954    -6.954     0.000      7.50
-   MgSO4           6.065e-08   6.066e-08    -7.217    -7.217     0.000     -7.92
-   NaSO4-          1.934e-08   1.887e-08    -7.713    -7.724    -0.011    -22.22
-   KSO4-           3.777e-09   3.685e-09    -8.423    -8.434    -0.011     14.13
-   HSO4-           5.581e-10   5.443e-10    -9.253    -9.264    -0.011     40.27
-   Mg(SO4)2-2      1.956e-12   1.773e-12   -11.709   -11.751    -0.043     -8.04
-   CaHSO4+         4.725e-13   4.608e-13   -12.326   -12.337    -0.011     (0)  
+   SO4-2           9.837e-06   8.902e-06    -5.007    -5.051    -0.043     14.51
+   CaSO4           8.745e-08   8.746e-08    -7.058    -7.058     0.000      7.22
+   MgSO4           6.085e-08   6.086e-08    -7.216    -7.216     0.000     -0.40
+   NaSO4-          1.048e-08   1.022e-08    -7.980    -7.991    -0.011     16.53
+   KSO4-           3.790e-09   3.697e-09    -8.421    -8.432    -0.011     17.92
+   HSO4-           5.600e-10   5.461e-10    -9.252    -9.263    -0.011     40.27
+   Mg(SO4)2-2      1.969e-12   1.784e-12   -11.706   -11.749    -0.043     32.82
+   CaHSO4+         4.742e-13   4.624e-13   -12.324   -12.335    -0.011     (0)  
+   Na2SO4          6.507e-16   6.508e-16   -15.187   -15.187     0.000     47.96
 Si            2.730e-04
    H4SiO4          2.729e-04   2.730e-04    -3.564    -3.564     0.000     52.08
    H3SiO4-         6.542e-08   6.379e-08    -7.184    -7.195    -0.011     27.96
@@ -162,7 +164,7 @@ Si            2.730e-04
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
-  Anhydrite        -4.93     -9.20   -4.28  CaSO4
+  Anhydrite        -4.89     -9.20   -4.31  CaSO4
   Aragonite        -3.44    -11.78   -8.34  CaCO3
   Arcanite        -12.30    -14.18   -1.88  K2SO4
   Calcite          -3.30    -11.78   -8.48  CaCO3
@@ -170,22 +172,22 @@ Si            2.730e-04
   Chrysotile      -15.88     16.32   32.20  Mg3Si2O5(OH)4
   CO2(g)           -1.87     -3.34   -1.47  CO2
   Dolomite         -6.90    -23.98  -17.08  CaMg(CO3)2
-  Epsomite         -7.90     -9.64   -1.74  MgSO4:7H2O
-  Gypsum           -4.62     -9.20   -4.58  CaSO4:2H2O
+  Epsomite         -7.90     -9.63   -1.74  MgSO4:7H2O
+  Gypsum           -4.65     -9.20   -4.55  CaSO4:2H2O
   H2(g)           -20.45    -23.55   -3.10  H2
   H2O(g)           -1.50     -0.00    1.50  H2O
   Halite          -10.32     -8.75    1.57  NaCl
-  Hexahydrite      -8.07     -9.64   -1.57  MgSO4:6H2O
-  Kieserite        -8.47     -9.64   -1.16  MgSO4:H2O
-  Mirabilite      -11.58    -12.82   -1.24  Na2SO4:10H2O
-  O2(g)           -42.39    -45.28   -2.89  O2
+  Hexahydrite      -8.07     -9.63   -1.57  MgSO4:6H2O
+  Kieserite        -8.47     -9.63   -1.16  MgSO4:H2O
+  Mirabilite      -12.11    -12.82   -0.71  Na2SO4:10H2O
+  O2(g)           -42.37    -45.26   -2.89  O2
   Quartz            0.42     -3.56   -3.98  SiO2
   Sepiolite       -10.82      4.94   15.76  Mg2Si3O7.5OH:3H2O
   Sepiolite(d)    -13.72      4.94   18.66  Mg2Si3O7.5OH:3H2O
   SiO2(a)          -0.85     -3.56   -2.71  SiO2
   Sylvite         -10.33     -9.43    0.90  KCl
   Talc            -12.20      9.20   21.40  Mg3Si4O10(OH)2
-  Thenardite      -12.52    -12.82   -0.30  Na2SO4
+  Thenardite      -13.47    -12.82    0.65  Na2SO4
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -212,7 +214,7 @@ Initial solution 2.
       Specific Conductance (µS/cm,  25°C)  = 97
                           Density (g/cm³)  =   0.99712
                                Volume (L)  =   1.00301
-                        Viscosity (mPa s)  =   0.89116
+                        Viscosity (mPa s)  =   0.89117
                         Activity of water  =   1.000
                  Ionic strength (mol/kgw)  =   1.317e-03
                        Mass of water (kg)  =   1.000e+00
@@ -236,21 +238,21 @@ Initial solution 2.
 C(4)          1.200e-03
    HCO3-           8.924e-04   8.574e-04    -3.049    -3.067    -0.017     24.58
    CO2             3.055e-04   3.055e-04    -3.515    -3.515     0.000     34.43
-   CaHCO3+         7.574e-07   7.279e-07    -6.121    -6.138    -0.017      9.67
-   MgHCO3+         6.241e-07   5.992e-07    -6.205    -6.222    -0.018      5.48
+   CaHCO3+         7.579e-07   7.283e-07    -6.120    -6.138    -0.017      9.67
+   MgHCO3+         6.240e-07   5.992e-07    -6.205    -6.222    -0.018      5.48
    CO3-2           2.978e-07   2.537e-07    -6.526    -6.596    -0.070     -3.92
    NaHCO3          1.855e-07   1.856e-07    -6.732    -6.731     0.000     31.73
-   CaCO3           9.377e-08   9.380e-08    -7.028    -7.028     0.000    -14.60
+   CaCO3           9.383e-08   9.386e-08    -7.028    -7.028     0.000    -14.60
    KHCO3           1.470e-08   1.470e-08    -7.833    -7.833     0.000     41.03
-   MgCO3           1.446e-08   1.446e-08    -7.840    -7.840     0.000    -17.09
+   MgCO3           1.445e-08   1.446e-08    -7.840    -7.840     0.000    -17.09
    (CO2)2          1.713e-09   1.713e-09    -8.766    -8.766     0.000     68.87
 Ca            2.600e-04
-   Ca+2            2.584e-04   2.201e-04    -3.588    -3.657    -0.070    -18.13
-   CaSO4           7.926e-07   7.928e-07    -6.101    -6.101     0.000      7.50
-   CaHCO3+         7.574e-07   7.279e-07    -6.121    -6.138    -0.017      9.67
-   CaCO3           9.377e-08   9.380e-08    -7.028    -7.028     0.000    -14.60
-   CaOH+           2.400e-10   2.305e-10    -9.620    -9.637    -0.018     (0)  
-   CaHSO4+         8.602e-13   8.260e-13   -12.065   -12.083    -0.018     (0)  
+   Ca+2            2.585e-04   2.202e-04    -3.587    -3.657    -0.070    -18.13
+   CaHCO3+         7.579e-07   7.283e-07    -6.120    -6.138    -0.017      9.67
+   CaSO4           6.274e-07   6.275e-07    -6.202    -6.202     0.000      7.22
+   CaCO3           9.383e-08   9.386e-08    -7.028    -7.028     0.000    -14.60
+   CaOH+           2.402e-10   2.306e-10    -9.619    -9.637    -0.018     (0)  
+   CaHSO4+         8.680e-13   8.334e-13   -12.061   -12.079    -0.018     (0)  
 Cl            3.000e-05
    Cl-             3.000e-05   2.880e-05    -4.523    -4.541    -0.018     18.08
    HCl             1.571e-12   1.573e-12   -11.804   -11.803     0.001     (0)  
@@ -259,62 +261,64 @@ H(0)          3.555e-25
 K             4.000e-05
    K+              3.998e-05   3.838e-05    -4.398    -4.416    -0.018      9.01
    KHCO3           1.470e-08   1.470e-08    -7.833    -7.833     0.000     41.03
-   KSO4-           1.230e-08   1.183e-08    -7.910    -7.927    -0.017     14.15
+   KSO4-           1.241e-08   1.193e-08    -7.906    -7.923    -0.017     18.52
 Mg            7.101e-05
    Mg+2            7.005e-05   5.973e-05    -4.155    -4.224    -0.069    -21.81
-   MgHCO3+         6.241e-07   5.992e-07    -6.205    -6.222    -0.018      5.48
-   MgSO4           3.166e-07   3.168e-07    -6.499    -6.499     0.000     -7.92
-   MgCO3           1.446e-08   1.446e-08    -7.840    -7.840     0.000    -17.09
-   MgOH+           1.424e-09   1.368e-09    -8.847    -8.864    -0.017     (0)  
-   Mg(SO4)2-2      2.474e-11   2.114e-11   -10.607   -10.675    -0.068     -3.35
+   MgHCO3+         6.240e-07   5.992e-07    -6.205    -6.222    -0.018      5.48
+   MgSO4           3.193e-07   3.194e-07    -6.496    -6.496     0.000     -0.40
+   MgCO3           1.445e-08   1.446e-08    -7.840    -7.840     0.000    -17.09
+   MgOH+           1.423e-09   1.368e-09    -8.847    -8.864    -0.017     (0)  
+   Mg(SO4)2-2      2.515e-11   2.149e-11   -10.599   -10.668    -0.068     34.32
 Na            2.590e-04
    Na+             2.588e-04   2.485e-04    -3.587    -3.605    -0.018     -1.47
    NaHCO3          1.855e-07   1.856e-07    -6.732    -6.731     0.000     31.73
-   NaSO4-          8.529e-08   8.195e-08    -7.069    -7.086    -0.017    -20.40
+   NaSO4-          4.645e-08   4.460e-08    -7.333    -7.351    -0.018     16.62
+   Na2SO4          5.404e-15   5.405e-15   -14.267   -14.267     0.000     47.96
 O(0)          0.000e+00
-   O2              0.000e+00   0.000e+00   -42.880   -42.880     0.000     30.40
+   O2              0.000e+00   0.000e+00   -42.863   -42.863     0.000     30.40
 S(6)          2.500e-05
-   SO4-2           2.380e-05   2.026e-05    -4.624    -4.693    -0.070     15.76
-   CaSO4           7.926e-07   7.928e-07    -6.101    -6.101     0.000      7.50
-   MgSO4           3.166e-07   3.168e-07    -6.499    -6.499     0.000     -7.92
-   NaSO4-          8.529e-08   8.195e-08    -7.069    -7.086    -0.017    -20.40
-   KSO4-           1.230e-08   1.183e-08    -7.910    -7.927    -0.017     14.15
-   HSO4-           3.251e-10   3.121e-10    -9.488    -9.506    -0.018     40.28
-   Mg(SO4)2-2      2.474e-11   2.114e-11   -10.607   -10.675    -0.068     -3.35
-   CaHSO4+         8.602e-13   8.260e-13   -12.065   -12.083    -0.018     (0)  
+   SO4-2           2.400e-05   2.043e-05    -4.620    -4.690    -0.070     14.54
+   CaSO4           6.274e-07   6.275e-07    -6.202    -6.202     0.000      7.22
+   MgSO4           3.193e-07   3.194e-07    -6.496    -6.496     0.000     -0.40
+   NaSO4-          4.645e-08   4.460e-08    -7.333    -7.351    -0.018     16.62
+   KSO4-           1.241e-08   1.193e-08    -7.906    -7.923    -0.017     18.52
+   HSO4-           3.278e-10   3.148e-10    -9.484    -9.502    -0.018     40.28
+   Mg(SO4)2-2      2.515e-11   2.149e-11   -10.599   -10.668    -0.068     34.32
+   CaHSO4+         8.680e-13   8.334e-13   -12.061   -12.079    -0.018     (0)  
+   Na2SO4          5.404e-15   5.405e-15   -14.267   -14.267     0.000     47.96
 Si            4.100e-04
    H4SiO4          4.096e-04   4.098e-04    -3.388    -3.387     0.000     52.08
-   H3SiO4-         3.970e-07   3.812e-07    -6.401    -6.419    -0.018     27.98
+   H3SiO4-         3.971e-07   3.812e-07    -6.401    -6.419    -0.018     27.98
    H2SiO4-2        1.920e-13   1.636e-13   -12.717   -12.786    -0.070     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
-  Anhydrite        -4.07     -8.35   -4.28  CaSO4
+  Anhydrite        -4.03     -8.35   -4.31  CaSO4
   Aragonite        -1.92    -10.25   -8.34  CaCO3
-  Arcanite        -11.65    -13.53   -1.88  K2SO4
+  Arcanite        -11.64    -13.52   -1.88  K2SO4
   Calcite          -1.77    -10.25   -8.48  CaCO3
   Chalcedony        0.16     -3.39   -3.55  SiO2
   Chrysotile      -10.85     21.35   32.20  Mg3Si2O5(OH)4
   CO2(g)           -2.05     -3.51   -1.47  CO2
   Dolomite         -3.99    -21.07  -17.08  CaMg(CO3)2
-  Epsomite         -7.18     -8.92   -1.74  MgSO4:7H2O
-  Gypsum           -3.77     -8.35   -4.58  CaSO4:2H2O
+  Epsomite         -7.18     -8.91   -1.74  MgSO4:7H2O
+  Gypsum           -3.80     -8.35   -4.55  CaSO4:2H2O
   H2(g)           -21.65    -24.75   -3.10  H2
   H2O(g)           -1.50     -0.00    1.50  H2O
   Halite           -9.72     -8.15    1.57  NaCl
-  Hexahydrite      -7.35     -8.92   -1.57  MgSO4:6H2O
-  Kieserite        -7.76     -8.92   -1.16  MgSO4:H2O
-  Mirabilite      -10.66    -11.90   -1.24  Na2SO4:10H2O
-  O2(g)           -39.99    -42.88   -2.89  O2
+  Hexahydrite      -7.35     -8.91   -1.57  MgSO4:6H2O
+  Kieserite        -7.75     -8.91   -1.16  MgSO4:H2O
+  Mirabilite      -11.19    -11.90   -0.71  Na2SO4:10H2O
+  O2(g)           -39.97    -42.86   -2.89  O2
   Quartz            0.59     -3.39   -3.98  SiO2
   Sepiolite        -7.17      8.59   15.76  Mg2Si3O7.5OH:3H2O
   Sepiolite(d)    -10.07      8.59   18.66  Mg2Si3O7.5OH:3H2O
   SiO2(a)          -0.68     -3.39   -2.71  SiO2
   Sylvite          -9.86     -8.96    0.90  KCl
   Talc             -6.82     14.58   21.40  Mg3Si4O10(OH)2
-  Thenardite      -11.60    -11.90   -0.30  Na2SO4
+  Thenardite      -12.55    -11.90    0.65  Na2SO4
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -369,7 +373,7 @@ Solution fractions:                   Minimum        Maximum
 
 Phase mole transfers:                 Minimum        Maximum   Formula             (Approximate SI in solution 1, 2 at 298 K,   1 atm)
          Halite      1.600e-05      1.490e-05      1.710e-05   NaCl                       (-10.32, -9.72)
-         Gypsum      1.500e-05      1.413e-05      1.588e-05   CaSO4:2H2O                 ( -4.62, -3.77)
+         Gypsum      1.500e-05      1.413e-05      1.588e-05   CaSO4:2H2O                 ( -4.65, -3.80)
       Kaolinite     -3.392e-05     -5.587e-05     -1.224e-05   Al2Si2O5(OH)4              (      ,      )
 Ca-Montmorillon     -8.090e-05     -1.100e-04     -5.154e-05   Ca0.165Al2.33Si3.67O10(OH  (      ,      )
          CO2(g)      3.009e-04      2.365e-04      3.659e-04   CO2                        ( -1.87, -2.05)
@@ -431,7 +435,7 @@ Solution fractions:                   Minimum        Maximum
 
 Phase mole transfers:                 Minimum        Maximum   Formula             (Approximate SI in solution 1, 2 at 298 K,   1 atm)
          Halite      1.600e-05      1.490e-05      1.710e-05   NaCl                       (-10.32, -9.72)
-         Gypsum      1.500e-05      1.413e-05      1.588e-05   CaSO4:2H2O                 ( -4.62, -3.77)
+         Gypsum      1.500e-05      1.413e-05      1.588e-05   CaSO4:2H2O                 ( -4.65, -3.80)
       Kaolinite     -1.282e-04     -1.403e-04     -1.159e-04   Al2Si2O5(OH)4              (      ,      )
          CO2(g)      3.143e-04      2.493e-04      3.798e-04   CO2                        ( -1.87, -2.05)
         Calcite      1.028e-04      8.680e-05      1.182e-04   CaCO3                      ( -3.30, -1.77)
diff --git a/ex17b.out b/ex17b.out
index 54395b15..ec14f238 100644
--- a/ex17b.out
+++ b/ex17b.out
@@ -3100,7 +3100,7 @@ Gypsum            0.00    -4.60     -4.60    1.033e-03   1.058e-03   2.566e-05
 Halite            0.00     1.58      1.58    2.218e-01   2.253e-01   3.499e-03
 Hexahydrite      -0.49    -2.06     -1.57    0.000e+00           0   0.000e+00
 Kieserite        -0.95    -1.21     -0.27    0.000e+00           0   0.000e+00
-Polyhalite        0.00   -13.74    -13.74    7.008e-04   9.425e-04   2.417e-04
+Polyhalite       -0.00   -13.74    -13.74    7.008e-04   9.425e-04   2.417e-04
 
 -----------------------------Solution composition------------------------------
 
@@ -3212,7 +3212,7 @@ S(6)          4.989e-01
   Nesquehonite     -0.53     -5.70   -5.17  MgCO3:3H2O
   Pentahydrite     -0.61     -1.89   -1.28  MgSO4:5H2O
   Pirssonite       -4.75    -13.98   -9.23  Na2Ca(CO3)2:2H2O
-  Polyhalite        0.00    -13.74  -13.74  K2MgCa2(SO4)4:2H2O
+  Polyhalite       -0.00    -13.74  -13.74  K2MgCa2(SO4)4:2H2O
   Portlandite      -9.73    -14.92   -5.19  Ca(OH)2
   Schoenite        -1.57     -5.90   -4.33  K2Mg(SO4)2:6H2O
   Sylvite          -0.69      0.21    0.90  KCl
@@ -3259,7 +3259,7 @@ Gypsum            0.00    -4.60     -4.60    1.058e-03   1.112e-03   5.332e-05
 Halite            0.00     1.58      1.58    2.253e-01   2.288e-01   3.484e-03
 Hexahydrite      -0.45    -2.01     -1.57    0.000e+00           0   0.000e+00
 Kieserite        -0.88    -1.15     -0.27    0.000e+00           0   0.000e+00
-Polyhalite        0.00   -13.74    -13.74    9.425e-04   1.172e-03   2.296e-04
+Polyhalite       -0.00   -13.74    -13.74    9.425e-04   1.172e-03   2.296e-04
 
 -----------------------------Solution composition------------------------------
 
@@ -3371,7 +3371,7 @@ S(6)          5.286e-01
   Nesquehonite     -0.48     -5.65   -5.17  MgCO3:3H2O
   Pentahydrite     -0.56     -1.84   -1.28  MgSO4:5H2O
   Pirssonite       -4.76    -14.00   -9.23  Na2Ca(CO3)2:2H2O
-  Polyhalite        0.00    -13.74  -13.74  K2MgCa2(SO4)4:2H2O
+  Polyhalite       -0.00    -13.74  -13.74  K2MgCa2(SO4)4:2H2O
   Portlandite      -9.73    -14.92   -5.19  Ca(OH)2
   Schoenite        -1.60     -5.93   -4.33  K2Mg(SO4)2:6H2O
   Sylvite          -0.73      0.17    0.90  KCl
@@ -3413,7 +3413,7 @@ CO2(g)           -3.50    -4.97     -1.47    1.000e+01   1.000e+01   4.567e-07
 Calcite           0.00    -8.41     -8.41    2.942e-04   2.856e-04  -8.634e-06
 Carnallite       -1.98     2.44      4.42    0.000e+00           0   0.000e+00
 Epsomite         -0.29    -2.14     -1.85    0.000e+00           0   0.000e+00
-Glauberite       -0.00    -5.35     -5.35    2.040e-03   1.544e-03  -4.957e-04
+Glauberite        0.00    -5.35     -5.35    2.040e-03   1.544e-03  -4.957e-04
 Gypsum           -0.00    -4.60     -4.60    1.112e-03           0  -1.112e-03
 Halite            0.00     1.58      1.58    2.288e-01   2.321e-01   3.235e-03
 Hexahydrite      -0.40    -1.96     -1.57    0.000e+00           0   0.000e+00
@@ -3449,7 +3449,7 @@ Polyhalite        0.00   -13.74    -13.74    1.172e-03   1.369e-03   1.969e-04
                          Temperature (°C)  =  25.00
                   Electrical balance (eq)  =   2.359e-03
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   1.60
-                               Iterations  =  11
+                               Iterations  =  12
                          Gamma iterations  =   4
                       Osmotic coefficient  =   1.89560
                          Density of water  =   0.99704
@@ -3507,7 +3507,7 @@ S(6)          5.653e-01
   Epsomite         -0.29     -2.14   -1.85  MgSO4:7H2O
   Gaylussite       -5.12    -14.54   -9.42  CaNa2(CO3)2:5H2O
   Glaserite        -2.72     -6.52   -3.80  NaK3(SO4)2
-  Glauberite       -0.00     -5.35   -5.35  Na2Ca(SO4)2
+  Glauberite        0.00     -5.35   -5.35  Na2Ca(SO4)2
   Goergeyite        3.95    -25.42  -29.37  K2Ca5(SO4)6H2O
   Gypsum           -0.00     -4.60   -4.60  CaSO4:2H2O
   H2O(g)           -1.68     -0.18    1.50  H2O
@@ -3572,7 +3572,7 @@ CO2(g)           -3.50    -4.97     -1.47    1.000e+01   1.000e+01   6.284e-07
 Calcite           0.00    -8.41     -8.41    2.856e-04   2.716e-04  -1.398e-05
 Carnallite       -1.96     2.46      4.42    0.000e+00           0   0.000e+00
 Epsomite         -0.23    -2.08     -1.85    0.000e+00           0   0.000e+00
-Glauberite       -0.00    -5.35     -5.35    1.544e-03   9.450e-04  -5.993e-04
+Glauberite        0.00    -5.35     -5.35    1.544e-03   9.450e-04  -5.993e-04
 Gypsum           -0.01    -4.61     -4.60    0.000e+00           0   0.000e+00
 Halite            0.00     1.58      1.58    2.321e-01   2.356e-01   3.547e-03
 Hexahydrite      -0.33    -1.90     -1.57    0.000e+00           0   0.000e+00
@@ -3666,7 +3666,7 @@ S(6)          6.200e-01
   Epsomite         -0.23     -2.08   -1.85  MgSO4:7H2O
   Gaylussite       -5.14    -14.56   -9.42  CaNa2(CO3)2:5H2O
   Glaserite        -2.84     -6.65   -3.80  NaK3(SO4)2
-  Glauberite       -0.00     -5.35   -5.35  Na2Ca(SO4)2
+  Glauberite        0.00     -5.35   -5.35  Na2Ca(SO4)2
   Goergeyite        3.87    -25.50  -29.37  K2Ca5(SO4)6H2O
   Gypsum           -0.01     -4.61   -4.60  CaSO4:2H2O
   H2O(g)           -1.68     -0.18    1.50  H2O
diff --git a/ex18.out b/ex18.out
index 5237ebd3..ca61ee0f 100644
--- a/ex18.out
+++ b/ex18.out
@@ -119,17 +119,17 @@ Initial solution 1.	Recharge number 3
 
                                        pH  =   7.550    
                                        pe  =   0.000    
-      Specific Conductance (µS/cm,  10°C)  = 278
+      Specific Conductance (µS/cm,  10°C)  = 279
                           Density (g/cm³)  =   0.99999
                                Volume (L)  =   1.00035
-                        Viscosity (mPa s)  =   1.31401
+                        Viscosity (mPa s)  =   1.31413
                         Activity of water  =   1.000
-                 Ionic strength (mol/kgw)  =   6.588e-03
+                 Ionic strength (mol/kgw)  =   6.609e-03
                        Mass of water (kg)  =   1.000e+00
                  Total alkalinity (eq/kg)  =   4.014e-03
                        Total CO2 (mol/kg)  =   4.300e-03
                          Temperature (°C)  =   9.90
-                  Electrical balance (eq)  =   1.077e-04
+                  Electrical balance (eq)  =   1.076e-04
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   1.25
                                Iterations  =   8
                                   Total H  = 1.110164e+02
@@ -141,97 +141,99 @@ Initial solution 1.	Recharge number 3
    Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
    OH-             1.126e-07   1.034e-07    -6.948    -6.985    -0.037     -4.98
-   H+              3.038e-08   2.818e-08    -7.517    -7.550    -0.033      0.00
+   H+              3.039e-08   2.818e-08    -7.517    -7.550    -0.033      0.00
    H2O             5.551e+01   9.999e-01     1.744    -0.000     0.000     18.02
 C(4)          4.300e-03
-   HCO3-           3.951e-03   3.642e-03    -2.403    -2.439    -0.035     22.89
+   HCO3-           3.951e-03   3.641e-03    -2.403    -2.439    -0.035     22.89
    CO2             2.987e-04   2.990e-04    -3.525    -3.524     0.000     33.66
-   MgHCO3+         3.108e-05   2.857e-05    -4.508    -4.544    -0.037      4.93
-   CaHCO3+         6.407e-06   5.913e-06    -5.193    -5.228    -0.035      8.96
-   CO3-2           5.802e-06   4.190e-06    -5.236    -5.378    -0.141     -6.10
-   CaCO3           4.848e-06   4.855e-06    -5.314    -5.314     0.001    -14.66
-   MgCO3           2.214e-06   2.217e-06    -5.655    -5.654     0.001    -17.07
-   FeHCO3+         2.093e-07   1.925e-07    -6.679    -6.716    -0.036     (0)  
-   FeCO3           5.305e-08   5.313e-08    -7.275    -7.275     0.001     (0)  
-   NaHCO3          3.694e-08   3.705e-08    -7.433    -7.431     0.001     31.86
-   KHCO3           2.302e-08   2.303e-08    -7.638    -7.638     0.000     40.92
-   (CO2)2          9.509e-10   9.523e-10    -9.022    -9.021     0.001     67.31
+   MgHCO3+         3.105e-05   2.854e-05    -4.508    -4.545    -0.037      4.93
+   CaHCO3+         6.435e-06   5.938e-06    -5.191    -5.226    -0.035      8.96
+   CO3-2           5.804e-06   4.189e-06    -5.236    -5.378    -0.142     -6.10
+   CaCO3           4.869e-06   4.876e-06    -5.313    -5.312     0.001    -14.66
+   MgCO3           2.211e-06   2.215e-06    -5.655    -5.655     0.001    -17.07
+   FeHCO3+         2.092e-07   1.924e-07    -6.679    -6.716    -0.036     (0)  
+   FeCO3           5.301e-08   5.309e-08    -7.276    -7.275     0.001     (0)  
+   NaHCO3          3.695e-08   3.706e-08    -7.432    -7.431     0.001     31.86
+   KHCO3           2.302e-08   2.302e-08    -7.638    -7.638     0.000     40.92
+   (CO2)2          9.507e-10   9.521e-10    -9.022    -9.021     0.001     67.31
 Ca            1.200e-03
-   Ca+2            1.176e-03   8.486e-04    -2.930    -3.071    -0.142    -18.31
-   CaSO4           1.298e-05   1.300e-05    -4.887    -4.886     0.001      6.78
-   CaHCO3+         6.407e-06   5.913e-06    -5.193    -5.228    -0.035      8.96
-   CaCO3           4.848e-06   4.855e-06    -5.314    -5.314     0.001    -14.66
-   CaOH+           5.433e-09   4.996e-09    -8.265    -8.301    -0.036     (0)  
-   CaHSO4+         2.170e-12   1.995e-12   -11.664   -11.700    -0.036     (0)  
+   Ca+2            1.181e-03   8.523e-04    -2.928    -3.069    -0.142    -18.31
+   CaSO4           7.198e-06   7.203e-06    -5.143    -5.143     0.000      5.22
+   CaHCO3+         6.435e-06   5.938e-06    -5.191    -5.226    -0.035      8.96
+   CaCO3           4.869e-06   4.876e-06    -5.313    -5.312     0.001    -14.66
+   CaOH+           5.457e-09   5.018e-09    -8.263    -8.299    -0.036     (0)  
+   CaHSO4+         2.265e-12   2.082e-12   -11.645   -11.681    -0.036     (0)  
 Cl            2.000e-05
-   Cl-             2.000e-05   1.838e-05    -4.699    -4.736    -0.037     17.40
-   FeCl+           1.458e-11   1.341e-11   -10.836   -10.873    -0.036     (0)  
-   HCl             1.947e-13   1.960e-13   -12.711   -12.708     0.003     (0)  
+   Cl-             2.000e-05   1.837e-05    -4.699    -4.736    -0.037     17.40
+   FeCl+           1.457e-11   1.340e-11   -10.836   -10.873    -0.036     (0)  
+   HCl             1.947e-13   1.959e-13   -12.711   -12.708     0.003     (0)  
 Fe(2)         1.000e-06
-   Fe+2            7.288e-07   5.286e-07    -6.137    -6.277    -0.139    -23.19
-   FeHCO3+         2.093e-07   1.925e-07    -6.679    -6.716    -0.036     (0)  
-   FeCO3           5.305e-08   5.313e-08    -7.275    -7.275     0.001     (0)  
-   FeSO4           6.814e-09   6.824e-09    -8.167    -8.166     0.001     39.09
-   FeOH+           1.962e-09   1.807e-09    -8.707    -8.743    -0.036     (0)  
-   FeCl+           1.458e-11   1.341e-11   -10.836   -10.873    -0.036     (0)  
-   Fe(OH)2         1.366e-13   1.368e-13   -12.865   -12.864     0.001     (0)  
-   FeHSO4+         1.352e-15   1.243e-15   -14.869   -14.906    -0.036     (0)  
-   Fe(OH)3-        1.674e-16   1.542e-16   -15.776   -15.812    -0.036     (0)  
+   Fe+2            7.287e-07   5.283e-07    -6.137    -6.277    -0.140    -23.19
+   FeHCO3+         2.092e-07   1.924e-07    -6.679    -6.716    -0.036     (0)  
+   FeCO3           5.301e-08   5.309e-08    -7.276    -7.275     0.001     (0)  
+   FeSO4           7.076e-09   7.087e-09    -8.150    -8.150     0.001     28.98
+   FeOH+           1.961e-09   1.806e-09    -8.708    -8.743    -0.036     (0)  
+   FeCl+           1.457e-11   1.340e-11   -10.836   -10.873    -0.036     (0)  
+   Fe(OH)2         1.365e-13   1.367e-13   -12.865   -12.864     0.001     (0)  
+   FeHSO4+         1.404e-15   1.291e-15   -14.853   -14.889    -0.036     (0)  
+   Fe(OH)3-        1.674e-16   1.541e-16   -15.776   -15.812    -0.036     (0)  
 H(0)          1.316e-18
    H2              6.578e-19   6.588e-19   -18.182   -18.181     0.001     28.63
 K             2.000e-05
    K+              1.995e-05   1.832e-05    -4.700    -4.737    -0.037      8.43
-   KSO4-           2.822e-08   2.609e-08    -7.549    -7.584    -0.034     12.38
-   KHCO3           2.302e-08   2.303e-08    -7.638    -7.638     0.000     40.92
+   KSO4-           2.932e-08   2.710e-08    -7.533    -7.567    -0.034     20.63
+   KHCO3           2.302e-08   2.302e-08    -7.638    -7.638     0.000     40.92
 Mg            1.010e-03
-   Mg+2            9.647e-04   6.992e-04    -3.016    -3.155    -0.140    -21.10
-   MgHCO3+         3.108e-05   2.857e-05    -4.508    -4.544    -0.037      4.93
-   MgSO4           1.198e-05   1.202e-05    -4.921    -4.920     0.001    -14.55
-   MgCO3           2.214e-06   2.217e-06    -5.655    -5.654     0.001    -17.07
-   MgOH+           2.319e-08   2.142e-08    -7.635    -7.669    -0.034     (0)  
-   Mg(SO4)2-2      7.075e-09   5.172e-09    -8.150    -8.286    -0.136      1.55
+   Mg+2            9.643e-04   6.986e-04    -3.016    -3.156    -0.140    -21.10
+   MgHCO3+         3.105e-05   2.854e-05    -4.508    -4.545    -0.037      4.93
+   MgSO4           1.244e-05   1.248e-05    -4.905    -4.904     0.001     -2.04
+   MgCO3           2.211e-06   2.215e-06    -5.655    -5.655     0.001    -17.07
+   MgOH+           2.317e-08   2.140e-08    -7.635    -7.670    -0.035     (0)  
+   Mg(SO4)2-2      7.635e-09   5.579e-09    -8.117    -8.253    -0.136     31.78
 Na            2.000e-05
-   Na+             1.994e-05   1.835e-05    -4.700    -4.736    -0.036     -2.42
-   NaHCO3          3.694e-08   3.705e-08    -7.433    -7.431     0.001     31.86
-   NaSO4-          2.681e-08   2.471e-08    -7.572    -7.607    -0.035    -19.96
+   Na+             1.995e-05   1.836e-05    -4.700    -4.736    -0.036     -2.42
+   NaHCO3          3.695e-08   3.706e-08    -7.432    -7.431     0.001     31.86
+   NaSO4-          1.495e-08   1.375e-08    -7.825    -7.862    -0.036     16.07
+   Na2SO4          2.464e-17   2.467e-17   -16.608   -16.608     0.001     57.39
 O(0)          0.000e+00
-   O2              0.000e+00   0.000e+00   -61.151   -61.151     0.001     28.94
+   O2              0.000e+00   0.000e+00   -61.300   -61.299     0.001     28.94
 S(6)          1.600e-04
-   SO4-2           1.350e-04   9.710e-05    -3.870    -4.013    -0.143     14.49
-   CaSO4           1.298e-05   1.300e-05    -4.887    -4.886     0.001      6.78
-   MgSO4           1.198e-05   1.202e-05    -4.921    -4.920     0.001    -14.55
-   KSO4-           2.822e-08   2.609e-08    -7.549    -7.584    -0.034     12.38
-   NaSO4-          2.681e-08   2.471e-08    -7.572    -7.607    -0.035    -19.96
-   Mg(SO4)2-2      7.075e-09   5.172e-09    -8.150    -8.286    -0.136      1.55
-   FeSO4           6.814e-09   6.824e-09    -8.167    -8.166     0.001     39.09
-   HSO4-           2.127e-10   1.956e-10    -9.672    -9.709    -0.036     38.92
-   CaHSO4+         2.170e-12   1.995e-12   -11.664   -11.700    -0.036     (0)  
-   FeHSO4+         1.352e-15   1.243e-15   -14.869   -14.906    -0.036     (0)  
+   SO4-2           1.403e-04   1.009e-04    -3.853    -3.996    -0.143     11.58
+   MgSO4           1.244e-05   1.248e-05    -4.905    -4.904     0.001     -2.04
+   CaSO4           7.198e-06   7.203e-06    -5.143    -5.143     0.000      5.22
+   KSO4-           2.932e-08   2.710e-08    -7.533    -7.567    -0.034     20.63
+   NaSO4-          1.495e-08   1.375e-08    -7.825    -7.862    -0.036     16.07
+   Mg(SO4)2-2      7.635e-09   5.579e-09    -8.117    -8.253    -0.136     31.78
+   FeSO4           7.076e-09   7.087e-09    -8.150    -8.150     0.001     28.98
+   HSO4-           2.210e-10   2.032e-10    -9.656    -9.692    -0.036     38.92
+   CaHSO4+         2.265e-12   2.082e-12   -11.645   -11.681    -0.036     (0)  
+   FeHSO4+         1.404e-15   1.291e-15   -14.853   -14.889    -0.036     (0)  
+   Na2SO4          2.464e-17   2.467e-17   -16.608   -16.608     0.001     57.39
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(283 K,   1 atm)
 
-  Anhydrite        -2.96     -7.08   -4.12  CaSO4
+  Anhydrite        -2.98     -7.07   -4.08  CaSO4
   Aragonite        -0.19     -8.45   -8.25  CaCO3
-  Arcanite        -11.38    -13.49   -2.11  K2SO4
-  Calcite          -0.05     -8.45   -8.40  CaCO3
+  Arcanite        -11.36    -13.47   -2.11  K2SO4
+  Calcite          -0.04     -8.45   -8.40  CaCO3
   CH2O            -33.72    -33.72    0.00  CH2O
   CO2(g)           -2.26     -3.52   -1.27  CO2
   Dolomite         -0.10    -16.98  -16.88  CaMg(CO3)2
-  Epsomite         -5.34     -7.17   -1.83  MgSO4:7H2O
-  Gypsum           -2.49     -7.08   -4.60  CaSO4:2H2O
+  Epsomite         -5.32     -7.15   -1.83  MgSO4:7H2O
+  Gypsum           -2.55     -7.07   -4.51  CaSO4:2H2O
   H2(g)           -15.13    -18.18   -3.05  H2
   H2O(g)           -1.91     -0.00    1.91  H2O
   Halite          -11.03     -9.47    1.56  NaCl
-  Hexahydrite      -5.58     -7.17   -1.59  MgSO4:6H2O
-  Kieserite        -5.85     -7.17   -1.32  MgSO4:H2O
-  Melanterite      -7.88    -10.29   -2.41  FeSO4:7H2O
-  Mirabilite      -11.51    -13.49   -1.97  Na2SO4:10H2O
-  O2(g)           -58.39    -61.15   -2.76  O2
+  Hexahydrite      -5.56     -7.15   -1.59  MgSO4:6H2O
+  Kieserite        -5.84     -7.15   -1.32  MgSO4:H2O
+  Melanterite      -7.86    -10.27   -2.41  FeSO4:7H2O
+  Mirabilite      -11.70    -13.47   -1.76  Na2SO4:10H2O
+  O2(g)           -58.53    -61.30   -2.76  O2
   Siderite         -0.86    -11.65  -10.79  FeCO3
   Sylvite          -9.47     -9.47    0.00  KCl
-  Thenardite      -13.26    -13.49   -0.23  Na2SO4
+  Thenardite      -14.31    -13.47    0.84  Na2SO4
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -256,139 +258,141 @@ Initial solution 2.	Mysse
 
                                        pH  =   6.610    
                                        pe  =   0.000    
-      Specific Conductance (µS/cm,  63°C)  = 10503
+      Specific Conductance (µS/cm,  63°C)  = 9671
                           Density (g/cm³)  =   0.98523
                                Volume (L)  =   1.01939
-                        Viscosity (mPa s)  =   0.45647
+                        Viscosity (mPa s)  =   0.45732
                         Activity of water  =   0.999
-                 Ionic strength (mol/kgw)  =   7.101e-02
+                 Ionic strength (mol/kgw)  =   6.608e-02
                        Mass of water (kg)  =   1.000e+00
-                 Total alkalinity (eq/kg)  =   5.294e-03
+                 Total alkalinity (eq/kg)  =   5.270e-03
                        Total CO2 (mol/kg)  =   6.870e-03
                          Temperature (°C)  =  63.00
-                  Electrical balance (eq)  =   3.207e-03
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   3.22
+                  Electrical balance (eq)  =   3.231e-03
+ Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   3.41
                                Iterations  =   8 (16 overall)
                                   Total H  = 1.110179e+02
-                                  Total O  = 5.560452e+01
+                                  Total O  = 5.560450e+01
 
 ---------------------------------Redox couples---------------------------------
 
 	Redox couple             pe  Eh (volts)
 
-	S(-2)/S(6)          -3.6540     -0.2437
+	S(-2)/S(6)          -3.6569     -0.2439
 
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
    Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
-   OH-             5.957e-07   4.608e-07    -6.225    -6.337    -0.112     -3.63
-   H+              2.959e-07   2.455e-07    -6.529    -6.610    -0.081      0.00
-   H2O             5.551e+01   9.985e-01     1.744    -0.001     0.000     18.35
+   OH-             5.916e-07   4.608e-07    -6.228    -6.337    -0.109     -3.65
+   H+              2.948e-07   2.455e-07    -6.530    -6.610    -0.080      0.00
+   H2O             5.551e+01   9.986e-01     1.744    -0.001     0.000     18.35
 C(4)          6.870e-03
-   HCO3-           4.575e-03   3.644e-03    -2.340    -2.438    -0.099     25.86
-   CO2             1.746e-03   1.765e-03    -2.758    -2.753     0.005     36.36
-   CaHCO3+         2.772e-04   2.226e-04    -3.557    -3.653    -0.095     10.66
-   NaHCO3          1.844e-04   1.905e-04    -3.734    -3.720     0.014     31.20
-   MgHCO3+         6.093e-05   4.753e-05    -4.215    -4.323    -0.108      6.10
-   CaCO3           1.656e-05   1.683e-05    -4.781    -4.774     0.007    -14.51
-   KHCO3           5.096e-06   5.104e-06    -5.293    -5.292     0.001     41.50
-   CO3-2           2.687e-06   1.082e-06    -5.571    -5.966    -0.395     -2.58
-   MgCO3           1.511e-06   1.536e-06    -5.821    -5.814     0.007    -17.09
-   (CO2)2          1.545e-07   1.571e-07    -6.811    -6.804     0.007     72.72
-   FeHCO3+         1.153e-08   9.078e-09    -7.938    -8.042    -0.104     (0)  
-   FeCO3           6.358e-10   6.462e-10    -9.197    -9.190     0.007     (0)  
+   HCO3-           4.600e-03   3.684e-03    -2.337    -2.434    -0.096     25.84
+   CO2             1.766e-03   1.784e-03    -2.753    -2.749     0.004     36.36
+   CaHCO3+         2.235e-04   1.803e-04    -3.651    -3.744    -0.093     10.65
+   NaHCO3          1.936e-04   1.996e-04    -3.713    -3.700     0.013     31.20
+   MgHCO3+         6.338e-05   4.976e-05    -4.198    -4.303    -0.105      6.10
+   CaCO3           1.343e-05   1.364e-05    -4.872    -4.865     0.007    -14.51
+   KHCO3           5.205e-06   5.213e-06    -5.284    -5.283     0.001     41.50
+   CO3-2           2.657e-06   1.093e-06    -5.576    -5.961    -0.386     -2.63
+   MgCO3           1.583e-06   1.608e-06    -5.800    -5.794     0.007    -17.09
+   (CO2)2          1.581e-07   1.605e-07    -6.801    -6.794     0.007     72.72
+   FeHCO3+         1.161e-08   9.189e-09    -7.935    -8.037    -0.101     (0)  
+   FeCO3           6.443e-10   6.541e-10    -9.191    -9.184     0.007     (0)  
 Ca            1.128e-02
-   Ca+2            7.821e-03   3.163e-03    -2.107    -2.500    -0.393    -17.58
-   CaSO4           3.165e-03   3.217e-03    -2.500    -2.492     0.007      8.42
-   CaHCO3+         2.772e-04   2.226e-04    -3.557    -3.653    -0.095     10.66
-   CaCO3           1.656e-05   1.683e-05    -4.781    -4.774     0.007    -14.51
-   CaHSO4+         1.307e-08   1.029e-08    -7.884    -7.988    -0.104     (0)  
-   CaOH+           2.712e-09   2.135e-09    -8.567    -8.671    -0.104     (0)  
+   Ca+2            6.137e-03   2.535e-03    -2.212    -2.596    -0.384    -17.60
+   CaSO4           4.906e-03   4.939e-03    -2.309    -2.306     0.003      9.78
+   CaHCO3+         2.235e-04   1.803e-04    -3.651    -3.744    -0.093     10.65
+   CaCO3           1.343e-05   1.364e-05    -4.872    -4.865     0.007    -14.51
+   CaHSO4+         9.914e-09   7.848e-09    -8.004    -8.105    -0.101     (0)  
+   CaOH+           2.162e-09   1.711e-09    -8.665    -8.767    -0.101     (0)  
 Cl            1.785e-02
-   Cl-             1.785e-02   1.388e-02    -1.748    -1.858    -0.109     18.29
-   HCl             8.646e-10   9.269e-10    -9.063    -9.033     0.030     (0)  
-   FeCl+           6.061e-10   4.771e-10    -9.217    -9.321    -0.104     (0)  
+   Cl-             1.785e-02   1.397e-02    -1.748    -1.855    -0.106     18.28
+   HCl             8.746e-10   9.331e-10    -9.058    -9.030     0.028     (0)  
+   FeCl+           6.075e-10   4.809e-10    -9.216    -9.318    -0.101     (0)  
 Fe(2)         4.000e-07
-   Fe(HS)2         2.863e-07   2.910e-07    -6.543    -6.536     0.007     (0)  
-   Fe+2            5.995e-08   2.491e-08    -7.222    -7.604    -0.381    -19.95
-   FeSO4           3.586e-08   3.645e-08    -7.445    -7.438     0.007     -6.81
-   FeHCO3+         1.153e-08   9.078e-09    -7.938    -8.042    -0.104     (0)  
-   Fe(HS)3-        4.609e-09   3.629e-09    -8.336    -8.440    -0.104     (0)  
-   FeCO3           6.358e-10   6.462e-10    -9.197    -9.190     0.007     (0)  
-   FeCl+           6.061e-10   4.771e-10    -9.217    -9.321    -0.104     (0)  
-   FeOH+           5.020e-10   3.976e-10    -9.299    -9.401    -0.101     (0)  
-   Fe(OH)2         2.540e-13   2.582e-13   -12.595   -12.588     0.007     (0)  
-   FeHSO4+         1.030e-13   8.105e-14   -12.987   -13.091    -0.104     (0)  
-   Fe(OH)3-        6.860e-17   5.434e-17   -16.164   -16.265    -0.101     (0)  
-H(0)          1.219e-09
-   H2              6.097e-10   6.197e-10    -9.215    -9.208     0.007     28.58
+   Fe(HS)2         2.890e-07   2.934e-07    -6.539    -6.533     0.007     (0)  
+   Fe+2            5.880e-08   2.494e-08    -7.231    -7.603    -0.373    -19.97
+   FeSO4           3.420e-08   3.473e-08    -7.466    -7.459     0.007     32.00
+   FeHCO3+         1.161e-08   9.189e-09    -7.935    -8.037    -0.101     (0)  
+   Fe(HS)3-        4.637e-09   3.671e-09    -8.334    -8.435    -0.101     (0)  
+   FeCO3           6.443e-10   6.541e-10    -9.191    -9.184     0.007     (0)  
+   FeCl+           6.075e-10   4.809e-10    -9.216    -9.318    -0.101     (0)  
+   FeOH+           4.998e-10   3.981e-10    -9.301    -9.400    -0.099     (0)  
+   Fe(OH)2         2.546e-13   2.586e-13   -12.594   -12.587     0.007     (0)  
+   FeHSO4+         9.755e-14   7.722e-14   -13.011   -13.112    -0.101     (0)  
+   Fe(OH)3-        6.830e-17   5.441e-17   -16.166   -16.264    -0.099     (0)  
+H(0)          1.237e-09
+   H2              6.185e-10   6.280e-10    -9.209    -9.202     0.007     28.58
 K             2.540e-03
-   K+              2.339e-03   1.814e-03    -2.631    -2.741    -0.110     10.01
-   KSO4-           1.955e-04   1.606e-04    -3.709    -3.794    -0.085     15.45
-   KHCO3           5.096e-06   5.104e-06    -5.293    -5.292     0.001     41.50
+   K+              2.347e-03   1.833e-03    -2.629    -2.737    -0.108     10.00
+   KSO4-           1.873e-04   1.544e-04    -3.727    -3.811    -0.084     22.74
+   KHCO3           5.205e-06   5.213e-06    -5.284    -5.283     0.001     41.50
 Mg            4.540e-03
-   MgSO4           2.446e-03   2.528e-03    -2.611    -2.597     0.014     -0.04
-   Mg+2            1.985e-03   8.301e-04    -2.702    -3.081    -0.379    -22.49
-   MgHCO3+         6.093e-05   4.753e-05    -4.215    -4.323    -0.108      6.10
-   Mg(SO4)2-2      4.585e-05   2.015e-05    -4.339    -4.696    -0.357     26.88
-   MgCO3           1.511e-06   1.536e-06    -5.821    -5.814     0.007    -17.09
-   MgOH+           3.184e-07   2.572e-07    -6.497    -6.590    -0.093     (0)  
+   MgSO4           2.416e-03   2.491e-03    -2.617    -2.604     0.013      1.75
+   Mg+2            2.016e-03   8.597e-04    -2.695    -3.066    -0.370    -22.51
+   MgHCO3+         6.338e-05   4.976e-05    -4.198    -4.303    -0.105      6.10
+   Mg(SO4)2-2      4.224e-05   1.890e-05    -4.374    -4.724    -0.349     53.84
+   MgCO3           1.583e-06   1.608e-06    -5.800    -5.794     0.007    -17.09
+   MgOH+           3.281e-07   2.664e-07    -6.484    -6.575    -0.091     (0)  
 Na            3.189e-02
-   Na+             2.911e-02   2.304e-02    -1.536    -1.638    -0.102      0.09
-   NaSO4-          2.599e-03   2.073e-03    -2.585    -2.683    -0.098     -3.67
-   NaHCO3          1.844e-04   1.905e-04    -3.734    -3.720     0.014     31.20
+   Na+             2.999e-02   2.387e-02    -1.523    -1.622    -0.099      0.08
+   NaSO4-          1.704e-03   1.349e-03    -2.768    -2.870    -0.101     17.70
+   NaHCO3          1.936e-04   1.996e-04    -3.713    -3.700     0.013     31.20
+   Na2SO4          4.053e-07   4.108e-07    -6.392    -6.386     0.006     35.74
 O(0)          0.000e+00
-   O2              0.000e+00   0.000e+00   -63.096   -63.088     0.007     32.51
+   O2              0.000e+00   0.000e+00   -62.995   -62.989     0.007     32.51
 S(-2)         2.600e-04
-   HS-             1.480e-04   1.145e-04    -3.830    -3.941    -0.112     21.38
-   H2S             1.114e-04   1.132e-04    -3.953    -3.946     0.007     42.59
-   Fe(HS)2         2.863e-07   2.910e-07    -6.543    -6.536     0.007     (0)  
-   Fe(HS)3-        4.609e-09   3.629e-09    -8.336    -8.440    -0.104     (0)  
-   S-2             1.440e-09   5.668e-10    -8.842    -9.247    -0.405     (0)  
-   (H2S)2          1.351e-09   1.373e-09    -8.869    -8.862     0.007     27.88
+   HS-             1.475e-04   1.149e-04    -3.831    -3.940    -0.109     21.36
+   H2S             1.119e-04   1.136e-04    -3.951    -3.945     0.007     42.59
+   Fe(HS)2         2.890e-07   2.934e-07    -6.539    -6.533     0.007     (0)  
+   Fe(HS)3-        4.637e-09   3.671e-09    -8.334    -8.435    -0.101     (0)  
+   S-2             1.412e-09   5.687e-10    -8.850    -9.245    -0.395     (0)  
+   (H2S)2          1.362e-09   1.383e-09    -8.866    -8.859     0.007     27.88
 S(6)          1.986e-02
-   SO4-2           1.136e-02   4.443e-03    -1.945    -2.352    -0.408     23.91
-   CaSO4           3.165e-03   3.217e-03    -2.500    -2.492     0.007      8.42
-   NaSO4-          2.599e-03   2.073e-03    -2.585    -2.683    -0.098     -3.67
-   MgSO4           2.446e-03   2.528e-03    -2.611    -2.597     0.014     -0.04
-   KSO4-           1.955e-04   1.606e-04    -3.709    -3.794    -0.085     15.45
-   Mg(SO4)2-2      4.585e-05   2.015e-05    -4.339    -4.696    -0.357     26.88
-   HSO4-           3.438e-07   2.706e-07    -6.464    -6.568    -0.104     41.70
-   FeSO4           3.586e-08   3.645e-08    -7.445    -7.438     0.007     -6.81
-   CaHSO4+         1.307e-08   1.029e-08    -7.884    -7.988    -0.104     (0)  
-   FeHSO4+         1.030e-13   8.105e-14   -12.987   -13.091    -0.104     (0)  
+   SO4-2           1.056e-02   4.228e-03    -1.976    -2.374    -0.398     16.55
+   CaSO4           4.906e-03   4.939e-03    -2.309    -2.306     0.003      9.78
+   MgSO4           2.416e-03   2.491e-03    -2.617    -2.604     0.013      1.75
+   NaSO4-          1.704e-03   1.349e-03    -2.768    -2.870    -0.101     17.70
+   KSO4-           1.873e-04   1.544e-04    -3.727    -3.811    -0.084     22.74
+   Mg(SO4)2-2      4.224e-05   1.890e-05    -4.374    -4.724    -0.349     53.84
+   Na2SO4          4.053e-07   4.108e-07    -6.392    -6.386     0.006     35.74
+   HSO4-           3.253e-07   2.575e-07    -6.488    -6.589    -0.101     41.68
+   FeSO4           3.420e-08   3.473e-08    -7.466    -7.459     0.007     32.00
+   CaHSO4+         9.914e-09   7.848e-09    -8.004    -8.105    -0.101     (0)  
+   FeHSO4+         9.755e-14   7.722e-14   -13.011   -13.112    -0.101     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(336 K,   1 atm)
 
-  Anhydrite        -0.11     -4.85   -4.75  CaSO4
-  Aragonite         0.20     -8.47   -8.67  CaCO3
-  Arcanite         -6.28     -7.84   -1.55  K2SO4
-  Calcite           0.46     -8.47   -8.92  CaCO3
-  CH2O            -14.58    -14.58    0.00  CH2O
-  CO2(g)           -0.95     -2.75   -1.80  CO2
-  Dolomite          0.54    -17.51  -18.06  CaMg(CO3)2
+  Anhydrite        -0.01     -4.97   -4.96  CaSO4
+  Aragonite         0.11     -8.56   -8.67  CaCO3
+  Arcanite         -6.30     -7.85   -1.55  K2SO4
+  Calcite           0.37     -8.56   -8.92  CaCO3
+  CH2O            -14.56    -14.56    0.00  CH2O
+  CO2(g)           -0.94     -2.75   -1.80  CO2
+  Dolomite          0.47    -17.58  -18.06  CaMg(CO3)2
   Epsomite         -3.94     -5.44   -1.50  MgSO4:7H2O
   FeS(ppt)         -1.02     -4.93   -3.92  FeS
-  Gypsum           -0.19     -4.85   -4.66  CaSO4:2H2O
-  H2(g)            -6.07     -9.21   -3.14  H2
+  Gypsum           -0.16     -4.97   -4.82  CaSO4:2H2O
+  H2(g)            -6.06     -9.20   -3.14  H2
   H2O(g)           -0.65     -0.00    0.65  H2O
   H2S(g)           -2.63    -10.55   -7.92  H2S
-  Halite           -5.09     -3.50    1.60  NaCl
-  Hexahydrite      -3.92     -5.44   -1.51  MgSO4:6H2O
-  Kieserite        -4.11     -5.43   -1.32  MgSO4:H2O
-  Mackinawite      -0.29     -4.93   -4.65  FeS
-  Melanterite      -8.11     -9.96   -1.85  FeSO4:7H2O
-  Mirabilite       -5.58     -5.63   -0.06  Na2SO4:10H2O
-  O2(g)           -60.02    -63.09   -3.07  O2
-  Pyrite            7.97     -9.57  -17.54  FeS2
-  Siderite         -2.47    -13.57  -11.10  FeCO3
-  Sulfur           -2.13      1.97    4.09  S
-  Sylvite          -4.60     -4.60    0.00  KCl
-  Thenardite       -5.14     -5.63   -0.49  Na2SO4
+  Halite           -5.07     -3.48    1.60  NaCl
+  Hexahydrite      -3.93     -5.44   -1.51  MgSO4:6H2O
+  Kieserite        -4.12     -5.44   -1.32  MgSO4:H2O
+  Mackinawite      -0.28     -4.93   -4.65  FeS
+  Melanterite      -8.13     -9.98   -1.85  FeSO4:7H2O
+  Mirabilite       -7.91     -5.62    2.28  Na2SO4:10H2O
+  O2(g)           -59.92    -62.99   -3.07  O2
+  Pyrite            7.97     -9.58  -17.54  FeS2
+  Siderite         -2.47    -13.56  -11.10  FeCO3
+  Sulfur           -2.13      1.96    4.09  S
+  Sylvite          -4.59     -4.59    0.00  KCl
+  Thenardite       -5.70     -5.62    0.09  Na2SO4
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -403,7 +407,7 @@ Solution 1: Recharge number 3
 
                          Input          Delta    Input+Delta
              pH      7.550e+00  +   0.000e+00  =   7.550e+00
-     Alkalinity      4.014e-03  +   1.077e-04  =   4.122e-03
+     Alkalinity      4.014e-03  +   1.076e-04  =   4.122e-03
           C(-4)      0.000e+00  +   0.000e+00  =   0.000e+00
            C(4)      4.300e-03  +   0.000e+00  =   4.300e-03
              Ca      1.200e-03  +   0.000e+00  =   1.200e-03
@@ -427,17 +431,17 @@ Solution 2: Mysse
 
                          Input          Delta    Input+Delta
              pH      6.610e+00  +   0.000e+00  =   6.610e+00
-     Alkalinity      5.294e-03  +   0.000e+00  =   5.294e-03
+     Alkalinity      5.270e-03  +   0.000e+00  =   5.270e-03
           C(-4)      0.000e+00  +   0.000e+00  =   0.000e+00
            C(4)      6.870e-03  +   0.000e+00  =   6.870e-03
              Ca      1.128e-02  +   0.000e+00  =   1.128e-02
              Cl      1.785e-02  +   0.000e+00  =   1.785e-02
           Fe(2)      4.000e-07  +   0.000e+00  =   4.000e-07
           Fe(3)      0.000e+00  +   0.000e+00  =   0.000e+00
-           H(0)      1.219e-09  +   0.000e+00  =   1.219e-09
+           H(0)      1.237e-09  +   0.000e+00  =   1.237e-09
               K      2.540e-03  +   0.000e+00  =   2.540e-03
              Mg      4.540e-03  +   0.000e+00  =   4.540e-03
-             Na      3.189e-02  +  -1.221e-03  =   3.067e-02
+             Na      3.189e-02  +  -1.245e-03  =   3.064e-02
            O(0)      0.000e+00  +   0.000e+00  =   0.000e+00
           S(-2)      2.600e-04  +   0.000e+00  =   2.600e-04
            S(6)      1.986e-02  +   9.930e-04  =   2.085e-02
@@ -450,8 +454,8 @@ Solution 2: Mysse
 Isotopic composition of phases:
    13C Dolomite              3  +           0  =           3
     13C Calcite           -1.5  +           0  =        -1.5
-  34S Anhydrite           13.5  +    -0.70933  =     12.7907
-       13C CH2O            -25  +     3.88835  =    -21.1116
+  34S Anhydrite           13.5  +    -0.72891  =     12.7711
+       13C CH2O            -25  +     4.03258  =    -20.9674
      34S Pyrite            -22  +           2  =         -20
 
 Solution fractions:                   Minimum        Maximum
@@ -459,24 +463,24 @@ Solution fractions:                   Minimum        Maximum
    Solution   2      1.000e+00      1.000e+00      1.000e+00
 
 Phase mole transfers:                 Minimum        Maximum   Formula             (Approximate SI in solution 1, 2 at 336 K,   1 atm)
-       Dolomite      1.120e-02      1.022e-02      1.195e-02   CaMg(CO3)2                 (  1.07,  0.54)
-        Calcite     -2.404e-02     -2.597e-02     -2.112e-02   CaCO3                      (  0.47,  0.46)
-      Anhydrite      2.292e-02      2.037e-02      2.378e-02   CaSO4                      ( -2.34, -0.11)
-           CH2O      4.214e-03      2.473e-03      5.798e-03   CH2O                       (      ,      )
-       Goethite      9.845e-04      5.123e-04      1.415e-03   FeOOH                      (      ,      )
-         Pyrite     -9.851e-04     -1.414e-03     -5.140e-04   FeS2                       (      ,      )
-           MgX2     -7.669e-03     -8.595e-03     -6.972e-03   MgX2                       (      ,      )
-            NaX      1.534e-02      1.394e-02      1.719e-02   NaX                        (      ,      )
-         Halite      1.531e-02      1.429e-02      1.633e-02   NaCl                       (-11.07, -5.09)
-        Sylvite      2.520e-03      2.392e-03      2.648e-03   KCl                        ( -9.47, -4.60)
+       Dolomite      1.119e-02      1.022e-02      1.194e-02   CaMg(CO3)2                 (  1.07,  0.47)
+        Calcite     -2.404e-02     -2.597e-02     -2.114e-02   CaCO3                      (  0.48,  0.37)
+      Anhydrite      2.294e-02      2.039e-02      2.379e-02   CaSO4                      ( -2.11, -0.01)
+           CH2O      4.240e-03      2.500e-03      5.823e-03   CH2O                       (      ,      )
+       Goethite      9.913e-04      5.195e-04      1.422e-03   FeOOH                      (      ,      )
+         Pyrite     -9.919e-04     -1.421e-03     -5.212e-04   FeS2                       (      ,      )
+           MgX2     -7.657e-03     -8.582e-03     -6.972e-03   MgX2                       (      ,      )
+            NaX      1.531e-02      1.394e-02      1.716e-02   NaX                        (      ,      )
+         Halite      1.531e-02      1.429e-02      1.633e-02   NaCl                       (-11.07, -5.07)
+        Sylvite      2.520e-03      2.392e-03      2.648e-03   KCl                        ( -9.47, -4.59)
 
 Redox mole transfers:    
-          Fe(3)      9.845e-04
-           H(0)     -1.219e-09
-          S(-2)     -2.230e-03
+          Fe(3)      9.913e-04
+           H(0)     -1.237e-09
+          S(-2)     -2.244e-03
 
-Sum of residuals (epsilons in documentation):         2.315e+00
-Sum of delta/uncertainty limit:                       4.435e+00
+Sum of residuals (epsilons in documentation):         2.330e+00
+Sum of delta/uncertainty limit:                       4.488e+00
 Maximum fractional error in element concentration:    5.000e-02
 
 Model contains minimum number of phases.
@@ -487,7 +491,7 @@ Solution 1: Recharge number 3
 
                          Input          Delta    Input+Delta
              pH      7.550e+00  +   0.000e+00  =   7.550e+00
-     Alkalinity      4.014e-03  +   1.077e-04  =   4.122e-03
+     Alkalinity      4.014e-03  +   1.076e-04  =   4.122e-03
           C(-4)      0.000e+00  +   0.000e+00  =   0.000e+00
            C(4)      4.300e-03  +   0.000e+00  =   4.300e-03
              Ca      1.200e-03  +   0.000e+00  =   1.200e-03
@@ -511,17 +515,17 @@ Solution 2: Mysse
 
                          Input          Delta    Input+Delta
              pH      6.610e+00  +   0.000e+00  =   6.610e+00
-     Alkalinity      5.294e-03  +   0.000e+00  =   5.294e-03
+     Alkalinity      5.270e-03  +   0.000e+00  =   5.270e-03
           C(-4)      0.000e+00  +   0.000e+00  =   0.000e+00
-           C(4)      6.870e-03  +  -3.383e-04  =   6.532e-03
-             Ca      1.128e-02  +   0.000e+00  =   1.128e-02
+           C(4)      6.870e-03  +  -3.435e-04  =   6.526e-03
+             Ca      1.128e-02  +  -7.992e-05  =   1.120e-02
              Cl      1.785e-02  +   0.000e+00  =   1.785e-02
           Fe(2)      4.000e-07  +   0.000e+00  =   4.000e-07
           Fe(3)      0.000e+00  +   0.000e+00  =   0.000e+00
-           H(0)      1.219e-09  +   0.000e+00  =   1.219e-09
+           H(0)      1.237e-09  +   0.000e+00  =   1.237e-09
               K      2.540e-03  +   0.000e+00  =   2.540e-03
              Mg      4.540e-03  +   0.000e+00  =   4.540e-03
-             Na      3.189e-02  +  -1.221e-03  =   3.067e-02
+             Na      3.189e-02  +  -1.085e-03  =   3.080e-02
            O(0)      0.000e+00  +   0.000e+00  =   0.000e+00
           S(-2)      2.600e-04  +   0.000e+00  =   2.600e-04
            S(6)      1.986e-02  +   9.930e-04  =   2.085e-02
@@ -534,7 +538,7 @@ Solution 2: Mysse
 Isotopic composition of phases:
    13C Dolomite              3  +           2  =           5
     13C Calcite           -1.5  +          -1  =        -2.5
-  34S Anhydrite           13.5  +   -0.146689  =     13.3533
+  34S Anhydrite           13.5  +   -0.158223  =     13.3418
        13C CH2O            -25  +           5  =         -20
      34S Pyrite            -22  +           2  =         -20
 
@@ -543,24 +547,24 @@ Solution fractions:                   Minimum        Maximum
    Solution   2      1.000e+00      1.000e+00      1.000e+00
 
 Phase mole transfers:                 Minimum        Maximum   Formula             (Approximate SI in solution 1, 2 at 336 K,   1 atm)
-       Dolomite      5.447e-03      4.995e-03      5.843e-03   CaMg(CO3)2                 (  1.07,  0.54)
-        Calcite     -1.215e-02     -1.336e-02     -1.066e-02   CaCO3                      (  0.47,  0.46)
-      Anhydrite      2.254e-02      2.037e-02      2.298e-02   CaSO4                      ( -2.34, -0.11)
-           CH2O      3.489e-03      2.473e-03      4.302e-03   CH2O                       (      ,      )
-       Goethite      7.911e-04      5.123e-04      1.016e-03   FeOOH                      (      ,      )
-         Pyrite     -7.917e-04     -1.016e-03     -5.140e-04   FeS2                       (      ,      )
-   Ca.75Mg.25X2     -7.669e-03     -8.595e-03     -6.972e-03   Ca.75Mg.25X2               (      ,      )
-            NaX      1.534e-02      1.394e-02      1.719e-02   NaX                        (      ,      )
-         Halite      1.531e-02      1.429e-02      1.633e-02   NaCl                       (-11.07, -5.09)
-        Sylvite      2.520e-03      2.392e-03      2.648e-03   KCl                        ( -9.47, -4.60)
+       Dolomite      5.464e-03      4.995e-03      5.840e-03   CaMg(CO3)2                 (  1.07,  0.47)
+        Calcite     -1.221e-02     -1.337e-02     -1.068e-02   CaCO3                      (  0.48,  0.37)
+      Anhydrite      2.254e-02      2.039e-02      2.298e-02   CaSO4                      ( -2.11, -0.01)
+           CH2O      3.503e-03      2.500e-03      4.300e-03   CH2O                       (      ,      )
+       Goethite      7.950e-04      5.195e-04      1.016e-03   FeOOH                      (      ,      )
+         Pyrite     -7.956e-04     -1.015e-03     -5.212e-04   FeS2                       (      ,      )
+   Ca.75Mg.25X2     -7.737e-03     -8.582e-03     -6.972e-03   Ca.75Mg.25X2               (      ,      )
+            NaX      1.547e-02      1.394e-02      1.716e-02   NaX                        (      ,      )
+         Halite      1.531e-02      1.429e-02      1.633e-02   NaCl                       (-11.07, -5.07)
+        Sylvite      2.520e-03      2.392e-03      2.648e-03   KCl                        ( -9.47, -4.59)
 
 Redox mole transfers:    
-          Fe(3)      7.911e-04
-           H(0)     -1.219e-09
-          S(-2)     -1.843e-03
+          Fe(3)      7.950e-04
+           H(0)     -1.237e-09
+          S(-2)     -1.851e-03
 
-Sum of residuals (epsilons in documentation):         3.311e+00
-Sum of delta/uncertainty limit:                       7.361e+00
+Sum of residuals (epsilons in documentation):         3.382e+00
+Sum of delta/uncertainty limit:                       7.438e+00
 Maximum fractional error in element concentration:    5.000e-02
 
 Model contains minimum number of phases.
diff --git a/ex2.out b/ex2.out
index cd8e570f..22b3d222 100644
--- a/ex2.out
+++ b/ex2.out
@@ -96,7 +96,7 @@ Initial solution 1.	Pure water
 H(0)          1.416e-25
    H2              7.079e-26   7.079e-26   -25.150   -25.150     0.000     28.61
 O(0)          0.000e+00
-   O2              0.000e+00   0.000e+00   -42.080   -42.080     0.000     30.40
+   O2              0.000e+00   0.000e+00   -42.063   -42.063     0.000     30.40
 
 ------------------------------Saturation indices-------------------------------
 
@@ -104,7 +104,7 @@ O(0)          0.000e+00
 
   H2(g)           -22.05    -25.15   -3.10  H2
   H2O(g)           -1.50      0.00    1.50  H2O
-  O2(g)           -39.19    -42.08   -2.89  O2
+  O2(g)           -39.17    -42.06   -2.89  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -124,74 +124,74 @@ Using temperature 1.
                                                       Moles in assemblage
 Phase               SI  log IAP  log K(T, P)   Initial       Final       Delta
 
-Anhydrite        -0.30    -4.58     -4.28    1.000e+00           0  -1.000e+00
-Gypsum            0.00    -4.58     -4.58    1.000e+00   1.985e+00   9.855e-01
+Anhydrite        -0.23    -4.55     -4.31    1.000e+00           0  -1.000e+00
+Gypsum            0.00    -4.55     -4.55    1.000e+00   1.986e+00   9.856e-01
 
 -----------------------------Solution composition------------------------------
 
 	Elements           Molality       Moles
 
-	Ca                1.505e-02   1.451e-02
-	S                 1.505e-02   1.451e-02
+	Ca                1.493e-02   1.440e-02
+	S                 1.493e-02   1.440e-02
 
 ----------------------------Description of solution----------------------------
 
-                                       pH  =   7.066      Charge balance
-                                       pe  =  10.745      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  25°C)  = 2485
-                          Density (g/cm³)  =   0.99901
-                               Volume (L)  =   0.96742
-                        Viscosity (mPa s)  =   0.89855
+                                       pH  =   7.068      Charge balance
+                                       pe  =  10.738      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm,  25°C)  = 2494
+                          Density (g/cm³)  =   0.99907
+                               Volume (L)  =   0.96735
+                        Viscosity (mPa s)  =   0.89929
                         Activity of water  =   1.000
-                 Ionic strength (mol/kgw)  =   4.174e-02
+                 Ionic strength (mol/kgw)  =   4.400e-02
                        Mass of water (kg)  =   9.645e-01
                  Total alkalinity (eq/kg)  =   1.261e-09
                          Temperature (°C)  =  25.00
                   Electrical balance (eq)  =  -1.217e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
                                Iterations  =  17
-                                  Total H  = 1.070705e+02
-                                  Total O  = 5.359328e+01
+                                  Total H  = 1.070700e+02
+                                  Total O  = 5.359260e+01
 
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
    Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
-   OH-             1.431e-07   1.178e-07    -6.845    -6.929    -0.084     -3.90
-   H+              9.975e-08   8.589e-08    -7.001    -7.066    -0.065      0.00
+   OH-             1.444e-07   1.184e-07    -6.841    -6.927    -0.086     -3.89
+   H+              9.950e-08   8.546e-08    -7.002    -7.068    -0.066      0.00
    H2O             5.551e+01   9.996e-01     1.744    -0.000     0.000     18.07
-Ca            1.505e-02
-   Ca+2            1.043e-02   5.167e-03    -1.982    -2.287    -0.305    -17.66
-   CaSO4           4.611e-03   4.656e-03    -2.336    -2.332     0.004      7.50
-   CaOH+           1.200e-08   9.980e-09    -7.921    -8.001    -0.080     (0)  
-   CaHSO4+         3.161e-09   2.629e-09    -8.500    -8.580    -0.080     (0)  
-H(0)          3.347e-39
-   H2              1.674e-39   1.690e-39   -38.776   -38.772     0.004     28.61
-O(0)          2.889e-15
-   O2              1.445e-15   1.458e-15   -14.840   -14.836     0.004     30.40
+Ca            1.493e-02
+   Ca+2            1.100e-02   5.375e-03    -1.959    -2.270    -0.311    -17.65
+   CaSO4           3.929e-03   3.946e-03    -2.406    -2.404     0.002      7.22
+   CaOH+           1.259e-08   1.043e-08    -7.900    -7.982    -0.082     (0)  
+   CaHSO4+         3.411e-09   2.826e-09    -8.467    -8.549    -0.082     (0)  
+H(0)          3.417e-39
+   H2              1.709e-39   1.726e-39   -38.767   -38.763     0.004     28.61
+O(0)          2.882e-15
+   O2              1.441e-15   1.455e-15   -14.841   -14.837     0.004     30.40
 S(-2)         0.000e+00
-   HS-             0.000e+00   0.000e+00  -118.115  -118.199    -0.084     20.77
-   H2S             0.000e+00   0.000e+00  -118.328  -118.324     0.004     36.27
-   S-2             0.000e+00   0.000e+00  -123.739  -124.051    -0.312     (0)  
-   (H2S)2          0.000e+00   0.000e+00  -237.929  -237.925     0.004     30.09
-S(6)          1.505e-02
-   SO4-2           1.043e-02   5.067e-03    -1.982    -2.295    -0.314     21.14
-   CaSO4           4.611e-03   4.656e-03    -2.336    -2.332     0.004      7.50
-   HSO4-           5.088e-08   4.231e-08    -7.293    -7.374    -0.080     40.44
-   CaHSO4+         3.161e-09   2.629e-09    -8.500    -8.580    -0.080     (0)  
+   HS-             0.000e+00   0.000e+00  -118.062  -118.148    -0.086     20.77
+   H2S             0.000e+00   0.000e+00  -118.279  -118.275     0.004     36.27
+   S-2             0.000e+00   0.000e+00  -123.680  -123.998    -0.318     (0)  
+   (H2S)2          0.000e+00   0.000e+00  -237.832  -237.827     0.004     30.09
+S(6)          1.493e-02
+   SO4-2           1.100e-02   5.264e-03    -1.959    -2.279    -0.320     14.91
+   CaSO4           3.929e-03   3.946e-03    -2.406    -2.404     0.002      7.22
+   HSO4-           5.279e-08   4.374e-08    -7.277    -7.359    -0.082     40.44
+   CaHSO4+         3.411e-09   2.826e-09    -8.467    -8.549    -0.082     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
-  Anhydrite        -0.30     -4.58   -4.28  CaSO4
-  Gypsum            0.00     -4.58   -4.58  CaSO4:2H2O
-  H2(g)           -35.67    -38.77   -3.10  H2
+  Anhydrite        -0.23     -4.55   -4.31  CaSO4
+  Gypsum            0.00     -4.55   -4.55  CaSO4:2H2O
+  H2(g)           -35.66    -38.76   -3.10  H2
   H2O(g)           -1.50     -0.00    1.50  H2O
-  H2S(g)         -117.33   -125.27   -7.94  H2S
+  H2S(g)         -117.28   -125.22   -7.94  H2S
   O2(g)           -11.94    -14.84   -2.89  O2
-  Sulfur          -87.58    -82.70    4.88  S
+  Sulfur          -87.54    -82.66    4.88  S
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -207,74 +207,74 @@ Using temperature 1.
                                                       Moles in assemblage
 Phase               SI  log IAP  log K(T, P)   Initial       Final       Delta
 
-Anhydrite        -0.29    -4.58     -4.29    1.000e+00           0  -1.000e+00
-Gypsum            0.00    -4.58     -4.58    1.000e+00   1.985e+00   9.854e-01
+Anhydrite        -0.22    -4.55     -4.33    1.000e+00           0  -1.000e+00
+Gypsum            0.00    -4.55     -4.55    1.000e+00   1.986e+00   9.856e-01
 
 -----------------------------Solution composition------------------------------
 
 	Elements           Molality       Moles
 
-	Ca                1.509e-02   1.456e-02
-	S                 1.509e-02   1.456e-02
+	Ca                1.497e-02   1.444e-02
+	S                 1.497e-02   1.444e-02
 
 ----------------------------Description of solution----------------------------
 
-                                       pH  =   7.052      Charge balance
-                                       pe  =  10.676      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  26°C)  = 2545
-                          Density (g/cm³)  =   0.99876
-                               Volume (L)  =   0.96768
-                        Viscosity (mPa s)  =   0.87847
+                                       pH  =   7.054      Charge balance
+                                       pe  =  10.667      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm,  26°C)  = 2539
+                          Density (g/cm³)  =   0.99881
+                               Volume (L)  =   0.96760
+                        Viscosity (mPa s)  =   0.87919
                         Activity of water  =   1.000
-                 Ionic strength (mol/kgw)  =   4.180e-02
+                 Ionic strength (mol/kgw)  =   4.379e-02
                        Mass of water (kg)  =   9.645e-01
                  Total alkalinity (eq/kg)  =   1.261e-09
                          Temperature (°C)  =  26.00
                   Electrical balance (eq)  =  -1.217e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
                                Iterations  =  17
-                                  Total H  = 1.070707e+02
-                                  Total O  = 5.359357e+01
+                                  Total H  = 1.070702e+02
+                                  Total O  = 5.359285e+01
 
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
    Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
-   OH-             1.496e-07   1.231e-07    -6.825    -6.910    -0.085     -3.86
-   H+              1.030e-07   8.863e-08    -6.987    -7.052    -0.065      0.00
+   OH-             1.509e-07   1.237e-07    -6.821    -6.908    -0.086     -3.86
+   H+              1.027e-07   8.823e-08    -6.988    -7.054    -0.066      0.00
    H2O             5.551e+01   9.996e-01     1.744    -0.000     0.000     18.07
-Ca            1.509e-02
-   Ca+2            1.045e-02   5.167e-03    -1.981    -2.287    -0.306    -17.65
-   CaSO4           4.645e-03   4.690e-03    -2.333    -2.329     0.004      7.54
-   CaOH+           1.163e-08   9.671e-09    -7.934    -8.015    -0.080     (0)  
-   CaHSO4+         3.335e-09   2.772e-09    -8.477    -8.557    -0.080     (0)  
-H(0)          4.857e-39
-   H2              2.429e-39   2.452e-39   -38.615   -38.610     0.004     28.60
-O(0)          2.878e-15
-   O2              1.439e-15   1.453e-15   -14.842   -14.838     0.004     30.48
+Ca            1.497e-02
+   Ca+2            1.095e-02   5.349e-03    -1.961    -2.272    -0.311    -17.64
+   CaSO4           4.023e-03   4.041e-03    -2.395    -2.393     0.002      7.32
+   CaOH+           1.214e-08   1.006e-08    -7.916    -7.997    -0.082     (0)  
+   CaHSO4+         3.566e-09   2.955e-09    -8.448    -8.529    -0.082     (0)  
+H(0)          4.996e-39
+   H2              2.498e-39   2.523e-39   -38.602   -38.598     0.004     28.60
+O(0)          2.885e-15
+   O2              1.443e-15   1.457e-15   -14.841   -14.836     0.004     30.48
 S(-2)         0.000e+00
-   HS-             0.000e+00   0.000e+00  -117.584  -117.669    -0.085     20.81
-   H2S             0.000e+00   0.000e+00  -117.797  -117.793     0.004     36.51
-   S-2             0.000e+00   0.000e+00  -123.192  -123.505    -0.313     (0)  
-   (H2S)2          0.000e+00   0.000e+00  -236.857  -236.853     0.004     30.05
-S(6)          1.509e-02
-   SO4-2           1.045e-02   5.066e-03    -1.981    -2.295    -0.314     21.26
-   CaSO4           4.645e-03   4.690e-03    -2.333    -2.329     0.004      7.54
-   HSO4-           5.369e-08   4.462e-08    -7.270    -7.350    -0.080     40.50
-   CaHSO4+         3.335e-09   2.772e-09    -8.477    -8.557    -0.080     (0)  
+   HS-             0.000e+00   0.000e+00  -117.520  -117.607    -0.086     20.82
+   H2S             0.000e+00   0.000e+00  -117.737  -117.732     0.004     36.51
+   S-2             0.000e+00   0.000e+00  -123.122  -123.441    -0.318     (0)  
+   (H2S)2          0.000e+00   0.000e+00  -236.736  -236.732     0.004     30.05
+S(6)          1.497e-02
+   SO4-2           1.095e-02   5.240e-03    -1.961    -2.281    -0.320     15.04
+   CaSO4           4.023e-03   4.041e-03    -2.395    -2.393     0.002      7.32
+   HSO4-           5.545e-08   4.594e-08    -7.256    -7.338    -0.082     40.51
+   CaHSO4+         3.566e-09   2.955e-09    -8.448    -8.529    -0.082     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(299 K,   1 atm)
 
-  Anhydrite        -0.29     -4.58   -4.29  CaSO4
-  Gypsum            0.00     -4.58   -4.58  CaSO4:2H2O
-  H2(g)           -35.51    -38.61   -3.10  H2
+  Anhydrite        -0.22     -4.55   -4.33  CaSO4
+  Gypsum            0.00     -4.55   -4.55  CaSO4:2H2O
+  H2(g)           -35.49    -38.60   -3.10  H2
   H2O(g)           -1.48     -0.00    1.48  H2O
-  H2S(g)         -116.79   -124.72   -7.93  H2S
+  H2S(g)         -116.73   -124.66   -7.93  H2S
   O2(g)           -11.94    -14.84   -2.90  O2
-  Sulfur          -87.20    -82.34    4.86  S
+  Sulfur          -87.15    -82.29    4.86  S
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -290,74 +290,74 @@ Using temperature 1.
                                                       Moles in assemblage
 Phase               SI  log IAP  log K(T, P)   Initial       Final       Delta
 
-Anhydrite        -0.28    -4.58     -4.30    1.000e+00           0  -1.000e+00
-Gypsum            0.00    -4.58     -4.58    1.000e+00   1.985e+00   9.854e-01
+Anhydrite        -0.21    -4.56     -4.35    1.000e+00           0  -1.000e+00
+Gypsum            0.00    -4.56     -4.56    1.000e+00   1.986e+00   9.855e-01
 
 -----------------------------Solution composition------------------------------
 
 	Elements           Molality       Moles
 
-	Ca                1.514e-02   1.460e-02
-	S                 1.514e-02   1.460e-02
+	Ca                1.501e-02   1.448e-02
+	S                 1.501e-02   1.448e-02
 
 ----------------------------Description of solution----------------------------
 
-                                       pH  =   7.039      Charge balance
-                                       pe  =  10.607      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  27°C)  = 2606
-                          Density (g/cm³)  =   0.99849
-                               Volume (L)  =   0.96794
-                        Viscosity (mPa s)  =   0.85911
+                                       pH  =   7.041      Charge balance
+                                       pe  =  10.597      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm,  27°C)  = 2584
+                          Density (g/cm³)  =   0.99854
+                               Volume (L)  =   0.96787
+                        Viscosity (mPa s)  =   0.85981
                         Activity of water  =   1.000
-                 Ionic strength (mol/kgw)  =   4.185e-02
+                 Ionic strength (mol/kgw)  =   4.357e-02
                        Mass of water (kg)  =   9.645e-01
                  Total alkalinity (eq/kg)  =   1.261e-09
                          Temperature (°C)  =  27.00
-                  Electrical balance (eq)  =  -1.217e-09
+                  Electrical balance (eq)  =  -1.205e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  20
-                                  Total H  = 1.070708e+02
-                                  Total O  = 5.359383e+01
+                               Iterations  =  16
+                                  Total H  = 1.070703e+02
+                                  Total O  = 5.359308e+01
 
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
    Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
-   OH-             1.564e-07   1.287e-07    -6.806    -6.891    -0.085     -3.83
-   H+              1.063e-07   9.144e-08    -6.974    -7.039    -0.065      0.00
+   OH-             1.575e-07   1.292e-07    -6.803    -6.889    -0.086     -3.82
+   H+              1.060e-07   9.107e-08    -6.975    -7.041    -0.066      0.00
    H2O             5.551e+01   9.996e-01     1.744    -0.000     0.000     18.08
-Ca            1.514e-02
-   Ca+2            1.046e-02   5.166e-03    -1.980    -2.287    -0.306    -17.64
-   CaSO4           4.677e-03   4.722e-03    -2.330    -2.326     0.004      7.57
-   CaOH+           1.128e-08   9.371e-09    -7.948    -8.028    -0.080     (0)  
-   CaHSO4+         3.517e-09   2.922e-09    -8.454    -8.534    -0.080     (0)  
-H(0)          7.029e-39
-   H2              3.515e-39   3.549e-39   -38.454   -38.450     0.004     28.60
-O(0)          2.867e-15
-   O2              1.434e-15   1.448e-15   -14.844   -14.839     0.004     30.55
+Ca            1.501e-02
+   Ca+2            1.089e-02   5.323e-03    -1.963    -2.274    -0.311    -17.63
+   CaSO4           4.117e-03   4.136e-03    -2.385    -2.383     0.002      7.42
+   CaOH+           1.170e-08   9.697e-09    -7.932    -8.013    -0.082     (0)  
+   CaHSO4+         3.727e-09   3.088e-09    -8.429    -8.510    -0.082     (0)  
+H(0)          7.302e-39
+   H2              3.651e-39   3.688e-39   -38.438   -38.433     0.004     28.60
+O(0)          2.875e-15
+   O2              1.437e-15   1.452e-15   -14.842   -14.838     0.004     30.55
 S(-2)         0.000e+00
-   HS-             0.000e+00   0.000e+00  -117.058  -117.143    -0.085     20.85
-   H2S             0.000e+00   0.000e+00  -117.270  -117.265     0.004     36.75
-   S-2             0.000e+00   0.000e+00  -122.649  -122.963    -0.313     (0)  
-   (H2S)2          0.000e+00   0.000e+00  -235.792  -235.787     0.004     30.00
-S(6)          1.514e-02
-   SO4-2           1.046e-02   5.065e-03    -1.980    -2.295    -0.315     21.37
-   CaSO4           4.677e-03   4.722e-03    -2.330    -2.326     0.004      7.57
-   HSO4-           5.663e-08   4.705e-08    -7.247    -7.327    -0.080     40.57
-   CaHSO4+         3.517e-09   2.922e-09    -8.454    -8.534    -0.080     (0)  
+   HS-             0.000e+00   0.000e+00  -116.979  -117.065    -0.086     20.86
+   H2S             0.000e+00   0.000e+00  -117.194  -117.189     0.004     36.75
+   S-2             0.000e+00   0.000e+00  -122.565  -122.883    -0.318     (0)  
+   (H2S)2          0.000e+00   0.000e+00  -235.640  -235.636     0.004     30.00
+S(6)          1.501e-02
+   SO4-2           1.089e-02   5.215e-03    -1.963    -2.283    -0.320     15.17
+   CaSO4           4.117e-03   4.136e-03    -2.385    -2.383     0.002      7.42
+   HSO4-           5.824e-08   4.825e-08    -7.235    -7.317    -0.082     40.57
+   CaHSO4+         3.727e-09   3.088e-09    -8.429    -8.510    -0.082     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(300 K,   1 atm)
 
-  Anhydrite        -0.28     -4.58   -4.30  CaSO4
-  Gypsum            0.00     -4.58   -4.58  CaSO4:2H2O
-  H2(g)           -35.34    -38.45   -3.11  H2
+  Anhydrite        -0.21     -4.56   -4.35  CaSO4
+  Gypsum            0.00     -4.56   -4.56  CaSO4:2H2O
+  H2(g)           -35.33    -38.43   -3.11  H2
   H2O(g)           -1.45     -0.00    1.45  H2O
-  H2S(g)         -116.25   -124.18   -7.93  H2S
+  H2S(g)         -116.17   -124.11   -7.93  H2S
   O2(g)           -11.93    -14.84   -2.91  O2
-  Sulfur          -86.81    -81.97    4.84  S
+  Sulfur          -86.75    -81.91    4.84  S
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -373,74 +373,74 @@ Using temperature 1.
                                                       Moles in assemblage
 Phase               SI  log IAP  log K(T, P)   Initial       Final       Delta
 
-Anhydrite        -0.27    -4.58     -4.31    1.000e+00           0  -1.000e+00
-Gypsum            0.00    -4.58     -4.58    1.000e+00   1.985e+00   9.854e-01
+Anhydrite        -0.20    -4.56     -4.36    1.000e+00           0  -1.000e+00
+Gypsum            0.00    -4.56     -4.56    1.000e+00   1.985e+00   9.855e-01
 
 -----------------------------Solution composition------------------------------
 
 	Elements           Molality       Moles
 
-	Ca                1.518e-02   1.464e-02
-	S                 1.518e-02   1.464e-02
+	Ca                1.505e-02   1.451e-02
+	S                 1.505e-02   1.451e-02
 
 ----------------------------Description of solution----------------------------
 
-                                       pH  =   7.025      Charge balance
-                                       pe  =  10.539      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  28°C)  = 2667
-                          Density (g/cm³)  =   0.99821
-                               Volume (L)  =   0.96822
-                        Viscosity (mPa s)  =   0.84043
+                                       pH  =   7.027      Charge balance
+                                       pe  =  10.527      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm,  28°C)  = 2627
+                          Density (g/cm³)  =   0.99827
+                               Volume (L)  =   0.96815
+                        Viscosity (mPa s)  =   0.84110
                         Activity of water  =   1.000
-                 Ionic strength (mol/kgw)  =   4.189e-02
+                 Ionic strength (mol/kgw)  =   4.334e-02
                        Mass of water (kg)  =   9.645e-01
                  Total alkalinity (eq/kg)  =   1.261e-09
                          Temperature (°C)  =  28.00
-                  Electrical balance (eq)  =  -1.217e-09
+                  Electrical balance (eq)  =  -1.208e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  21
-                                  Total H  = 1.070710e+02
-                                  Total O  = 5.359407e+01
+                               Iterations  =  19
+                                  Total H  = 1.070705e+02
+                                  Total O  = 5.359329e+01
 
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
    Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
-   OH-             1.634e-07   1.344e-07    -6.787    -6.872    -0.085     -3.79
-   H+              1.096e-07   9.432e-08    -6.960    -7.025    -0.065      0.00
+   OH-             1.644e-07   1.349e-07    -6.784    -6.870    -0.086     -3.79
+   H+              1.094e-07   9.398e-08    -6.961    -7.027    -0.066      0.00
    H2O             5.551e+01   9.996e-01     1.744    -0.000     0.000     18.08
-Ca            1.518e-02
-   Ca+2            1.047e-02   5.164e-03    -1.980    -2.287    -0.307    -17.63
-   CaSO4           4.708e-03   4.754e-03    -2.327    -2.323     0.004      7.61
-   CaOH+           1.094e-08   9.082e-09    -7.961    -8.042    -0.081     (0)  
-   CaHSO4+         3.708e-09   3.080e-09    -8.431    -8.511    -0.081     (0)  
-H(0)          1.011e-38
-   H2              5.056e-39   5.105e-39   -38.296   -38.292     0.004     28.60
-O(0)          2.877e-15
-   O2              1.439e-15   1.452e-15   -14.842   -14.838     0.004     30.63
+Ca            1.505e-02
+   Ca+2            1.084e-02   5.296e-03    -1.965    -2.276    -0.311    -17.62
+   CaSO4           4.212e-03   4.231e-03    -2.376    -2.374     0.002      7.52
+   CaOH+           1.128e-08   9.348e-09    -7.948    -8.029    -0.082     (0)  
+   CaHSO4+         3.893e-09   3.226e-09    -8.410    -8.491    -0.082     (0)  
+H(0)          1.061e-38
+   H2              5.307e-39   5.360e-39   -38.275   -38.271     0.004     28.60
+O(0)          2.879e-15
+   O2              1.440e-15   1.454e-15   -14.842   -14.837     0.004     30.63
 S(-2)         0.000e+00
-   HS-             0.000e+00   0.000e+00  -116.541  -116.626    -0.085     20.89
-   H2S             0.000e+00   0.000e+00  -116.752  -116.748     0.004     36.98
-   S-2             0.000e+00   0.000e+00  -122.116  -122.430    -0.314     (0)  
-   (H2S)2          0.000e+00   0.000e+00  -234.746  -234.742     0.004     29.96
-S(6)          1.518e-02
-   SO4-2           1.047e-02   5.063e-03    -1.980    -2.296    -0.316     21.48
-   CaSO4           4.708e-03   4.754e-03    -2.327    -2.323     0.004      7.61
-   HSO4-           5.973e-08   4.961e-08    -7.224    -7.304    -0.081     40.63
-   CaHSO4+         3.708e-09   3.080e-09    -8.431    -8.511    -0.081     (0)  
+   HS-             0.000e+00   0.000e+00  -116.446  -116.532    -0.086     20.90
+   H2S             0.000e+00   0.000e+00  -116.660  -116.655     0.004     36.98
+   S-2             0.000e+00   0.000e+00  -122.017  -122.335    -0.318     (0)  
+   (H2S)2          0.000e+00   0.000e+00  -234.561  -234.557     0.004     29.96
+S(6)          1.505e-02
+   SO4-2           1.084e-02   5.189e-03    -1.965    -2.285    -0.320     15.29
+   CaSO4           4.212e-03   4.231e-03    -2.376    -2.374     0.002      7.52
+   HSO4-           6.114e-08   5.066e-08    -7.214    -7.295    -0.082     40.63
+   CaHSO4+         3.893e-09   3.226e-09    -8.410    -8.491    -0.082     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(301 K,   1 atm)
 
-  Anhydrite        -0.27     -4.58   -4.31  CaSO4
-  Gypsum            0.00     -4.58   -4.58  CaSO4:2H2O
-  H2(g)           -35.18    -38.29   -3.11  H2
+  Anhydrite        -0.20     -4.56   -4.36  CaSO4
+  Gypsum            0.00     -4.56   -4.56  CaSO4:2H2O
+  H2(g)           -35.16    -38.27   -3.11  H2
   H2O(g)           -1.43     -0.00    1.43  H2O
-  H2S(g)         -115.72   -123.65   -7.93  H2S
+  H2S(g)         -115.63   -123.56   -7.93  H2S
   O2(g)           -11.92    -14.84   -2.91  O2
-  Sulfur          -86.43    -81.62    4.81  S
+  Sulfur          -86.36    -81.55    4.81  S
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -456,74 +456,74 @@ Using temperature 1.
                                                       Moles in assemblage
 Phase               SI  log IAP  log K(T, P)   Initial       Final       Delta
 
-Anhydrite        -0.26    -4.58     -4.32    1.000e+00           0  -1.000e+00
-Gypsum            0.00    -4.58     -4.58    1.000e+00   1.985e+00   9.853e-01
+Anhydrite        -0.19    -4.57     -4.38    1.000e+00           0  -1.000e+00
+Gypsum            0.00    -4.57     -4.57    1.000e+00   1.985e+00   9.855e-01
 
 -----------------------------Solution composition------------------------------
 
 	Elements           Molality       Moles
 
-	Ca                1.522e-02   1.468e-02
-	S                 1.522e-02   1.468e-02
+	Ca                1.508e-02   1.455e-02
+	S                 1.508e-02   1.455e-02
 
 ----------------------------Description of solution----------------------------
 
-                                       pH  =   7.012      Charge balance
-                                       pe  =  10.472      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  29°C)  = 2727
-                          Density (g/cm³)  =   0.99793
-                               Volume (L)  =   0.96850
-                        Viscosity (mPa s)  =   0.82239
+                                       pH  =   7.013      Charge balance
+                                       pe  =  10.458      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm,  29°C)  = 2670
+                          Density (g/cm³)  =   0.99798
+                               Volume (L)  =   0.96843
+                        Viscosity (mPa s)  =   0.82304
                         Activity of water  =   1.000
-                 Ionic strength (mol/kgw)  =   4.193e-02
+                 Ionic strength (mol/kgw)  =   4.310e-02
                        Mass of water (kg)  =   9.645e-01
                  Total alkalinity (eq/kg)  =   1.261e-09
                          Temperature (°C)  =  29.00
-                  Electrical balance (eq)  =  -1.217e-09
+                  Electrical balance (eq)  =  -1.208e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  17
-                                  Total H  = 1.070712e+02
-                                  Total O  = 5.359429e+01
+                               Iterations  =  16
+                                  Total H  = 1.070706e+02
+                                  Total O  = 5.359349e+01
 
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
    Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
-   OH-             1.706e-07   1.403e-07    -6.768    -6.853    -0.085     -3.76
-   H+              1.131e-07   9.726e-08    -6.947    -7.012    -0.065      0.00
+   OH-             1.715e-07   1.407e-07    -6.766    -6.852    -0.086     -3.76
+   H+              1.129e-07   9.697e-08    -6.947    -7.013    -0.066      0.00
    H2O             5.551e+01   9.996e-01     1.744    -0.000     0.000     18.09
-Ca            1.522e-02
-   Ca+2            1.048e-02   5.161e-03    -1.980    -2.287    -0.308    -17.61
-   CaSO4           4.738e-03   4.783e-03    -2.324    -2.320     0.004      7.64
-   CaOH+           1.060e-08   8.803e-09    -7.975    -8.055    -0.081     (0)  
-   CaHSO4+         3.908e-09   3.244e-09    -8.408    -8.489    -0.081     (0)  
-H(0)          1.452e-38
-   H2              7.258e-39   7.329e-39   -38.139   -38.135     0.004     28.60
-O(0)          2.886e-15
-   O2              1.443e-15   1.457e-15   -14.841   -14.837     0.004     30.70
+Ca            1.508e-02
+   Ca+2            1.078e-02   5.268e-03    -1.968    -2.278    -0.311    -17.61
+   CaSO4           4.306e-03   4.326e-03    -2.366    -2.364     0.002      7.62
+   CaOH+           1.088e-08   9.012e-09    -7.964    -8.045    -0.082     (0)  
+   CaHSO4+         4.065e-09   3.368e-09    -8.391    -8.473    -0.082     (0)  
+H(0)          1.540e-38
+   H2              7.702e-39   7.779e-39   -38.113   -38.109     0.004     28.60
+O(0)          2.877e-15
+   O2              1.439e-15   1.453e-15   -14.842   -14.838     0.004     30.70
 S(-2)         0.000e+00
-   HS-             0.000e+00   0.000e+00  -116.027  -116.112    -0.085     20.93
-   H2S             0.000e+00   0.000e+00  -116.237  -116.233     0.004     37.21
-   S-2             0.000e+00   0.000e+00  -121.586  -121.901    -0.315     (0)  
-   (H2S)2          0.000e+00   0.000e+00  -233.706  -233.702     0.004     29.91
-S(6)          1.522e-02
-   SO4-2           1.048e-02   5.060e-03    -1.980    -2.296    -0.316     21.58
-   CaSO4           4.738e-03   4.783e-03    -2.324    -2.320     0.004      7.64
-   HSO4-           6.298e-08   5.228e-08    -7.201    -7.282    -0.081     40.69
-   CaHSO4+         3.908e-09   3.244e-09    -8.408    -8.489    -0.081     (0)  
+   HS-             0.000e+00   0.000e+00  -115.915  -116.001    -0.086     20.94
+   H2S             0.000e+00   0.000e+00  -116.128  -116.123     0.004     37.21
+   S-2             0.000e+00   0.000e+00  -121.471  -121.789    -0.318     (0)  
+   (H2S)2          0.000e+00   0.000e+00  -233.487  -233.482     0.004     29.91
+S(6)          1.508e-02
+   SO4-2           1.078e-02   5.162e-03    -1.968    -2.287    -0.320     15.40
+   CaSO4           4.306e-03   4.326e-03    -2.366    -2.364     0.002      7.62
+   HSO4-           6.418e-08   5.318e-08    -7.193    -7.274    -0.082     40.69
+   CaHSO4+         4.065e-09   3.368e-09    -8.391    -8.473    -0.082     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(302 K,   1 atm)
 
-  Anhydrite        -0.26     -4.58   -4.32  CaSO4
-  Gypsum            0.00     -4.58   -4.58  CaSO4:2H2O
-  H2(g)           -35.03    -38.13   -3.11  H2
+  Anhydrite        -0.19     -4.57   -4.38  CaSO4
+  Gypsum            0.00     -4.57   -4.57  CaSO4:2H2O
+  H2(g)           -35.00    -38.11   -3.11  H2
   H2O(g)           -1.40     -0.00    1.40  H2O
-  H2S(g)         -115.20   -123.12   -7.93  H2S
+  H2S(g)         -115.09   -123.01   -7.93  H2S
   O2(g)           -11.92    -14.84   -2.92  O2
-  Sulfur          -86.05    -81.27    4.79  S
+  Sulfur          -85.97    -81.18    4.79  S
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -539,74 +539,74 @@ Using temperature 1.
                                                       Moles in assemblage
 Phase               SI  log IAP  log K(T, P)   Initial       Final       Delta
 
-Anhydrite        -0.25    -4.58     -4.33    1.000e+00           0  -1.000e+00
-Gypsum            0.00    -4.58     -4.58    1.000e+00   1.985e+00   9.853e-01
+Anhydrite        -0.18    -4.57     -4.39    1.000e+00           0  -1.000e+00
+Gypsum            0.00    -4.57     -4.57    1.000e+00   1.985e+00   9.854e-01
 
 -----------------------------Solution composition------------------------------
 
 	Elements           Molality       Moles
 
-	Ca                1.526e-02   1.471e-02
-	S                 1.526e-02   1.471e-02
+	Ca                1.511e-02   1.458e-02
+	S                 1.511e-02   1.458e-02
 
 ----------------------------Description of solution----------------------------
 
-                                       pH  =   6.999      Charge balance
-                                       pe  =  10.404      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  30°C)  = 2788
-                          Density (g/cm³)  =   0.99763
-                               Volume (L)  =   0.96879
-                        Viscosity (mPa s)  =   0.80498
+                                       pH  =   7.000      Charge balance
+                                       pe  =  10.389      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm,  30°C)  = 2712
+                          Density (g/cm³)  =   0.99768
+                               Volume (L)  =   0.96872
+                        Viscosity (mPa s)  =   0.80560
                         Activity of water  =   1.000
-                 Ionic strength (mol/kgw)  =   4.196e-02
+                 Ionic strength (mol/kgw)  =   4.285e-02
                        Mass of water (kg)  =   9.645e-01
                  Total alkalinity (eq/kg)  =   1.261e-09
                          Temperature (°C)  =  30.00
-                  Electrical balance (eq)  =  -1.217e-09
+                  Electrical balance (eq)  =  -1.212e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  17
-                                  Total H  = 1.070713e+02
-                                  Total O  = 5.359450e+01
+                               Iterations  =  18
+                                  Total H  = 1.070707e+02
+                                  Total O  = 5.359368e+01
 
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
    Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
-   OH-             1.781e-07   1.463e-07    -6.749    -6.835    -0.085     -3.73
-   H+              1.166e-07   1.003e-07    -6.933    -6.999    -0.066      0.00
+   OH-             1.788e-07   1.467e-07    -6.748    -6.834    -0.086     -3.73
+   H+              1.165e-07   1.000e-07    -6.934    -7.000    -0.066      0.00
    H2O             5.551e+01   9.996e-01     1.744    -0.000     0.000     18.09
-Ca            1.526e-02
-   Ca+2            1.049e-02   5.158e-03    -1.979    -2.288    -0.308    -17.61
-   CaSO4           4.766e-03   4.812e-03    -2.322    -2.318     0.004      7.68
-   CaOH+           1.028e-08   8.533e-09    -7.988    -8.069    -0.081     (0)  
-   CaHSO4+         4.117e-09   3.416e-09    -8.385    -8.466    -0.081     (0)  
-H(0)          2.087e-38
-   H2              1.044e-38   1.054e-38   -37.981   -37.977     0.004     28.60
-O(0)          2.871e-15
-   O2              1.436e-15   1.449e-15   -14.843   -14.839     0.004     30.77
+Ca            1.511e-02
+   Ca+2            1.071e-02   5.239e-03    -1.970    -2.281    -0.311    -17.60
+   CaSO4           4.401e-03   4.420e-03    -2.356    -2.355     0.002      7.71
+   CaOH+           1.048e-08   8.688e-09    -7.979    -8.061    -0.082     (0)  
+   CaHSO4+         4.242e-09   3.515e-09    -8.372    -8.454    -0.082     (0)  
+H(0)          2.225e-38
+   H2              1.113e-38   1.124e-38   -37.954   -37.949     0.004     28.60
+O(0)          2.886e-15
+   O2              1.443e-15   1.457e-15   -14.841   -14.836     0.004     30.77
 S(-2)         0.000e+00
-   HS-             0.000e+00   0.000e+00  -115.510  -115.595    -0.085     20.97
-   H2S             0.000e+00   0.000e+00  -115.719  -115.715     0.004     37.42
-   S-2             0.000e+00   0.000e+00  -121.053  -121.368    -0.315     (0)  
-   (H2S)2          0.000e+00   0.000e+00  -232.659  -232.655     0.004     29.87
-S(6)          1.526e-02
-   SO4-2           1.049e-02   5.056e-03    -1.979    -2.296    -0.317     21.68
-   CaSO4           4.766e-03   4.812e-03    -2.322    -2.318     0.004      7.68
-   HSO4-           6.639e-08   5.509e-08    -7.178    -7.259    -0.081     40.74
-   CaHSO4+         4.117e-09   3.416e-09    -8.385    -8.466    -0.081     (0)  
+   HS-             0.000e+00   0.000e+00  -115.392  -115.478    -0.086     20.97
+   H2S             0.000e+00   0.000e+00  -115.603  -115.598     0.004     37.42
+   S-2             0.000e+00   0.000e+00  -120.932  -121.250    -0.318     (0)  
+   (H2S)2          0.000e+00   0.000e+00  -232.427  -232.422     0.004     29.87
+S(6)          1.511e-02
+   SO4-2           1.071e-02   5.134e-03    -1.970    -2.290    -0.319     15.51
+   CaSO4           4.401e-03   4.420e-03    -2.356    -2.355     0.002      7.71
+   HSO4-           6.735e-08   5.581e-08    -7.172    -7.253    -0.082     40.75
+   CaHSO4+         4.242e-09   3.515e-09    -8.372    -8.454    -0.082     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(303 K,   1 atm)
 
-  Anhydrite        -0.25     -4.58   -4.33  CaSO4
-  Gypsum            0.00     -4.58   -4.58  CaSO4:2H2O
-  H2(g)           -34.87    -37.98   -3.11  H2
+  Anhydrite        -0.18     -4.57   -4.39  CaSO4
+  Gypsum            0.00     -4.57   -4.57  CaSO4:2H2O
+  H2(g)           -34.84    -37.95   -3.11  H2
   H2O(g)           -1.38     -0.00    1.38  H2O
-  H2S(g)         -114.67   -122.59   -7.93  H2S
+  H2S(g)         -114.55   -122.48   -7.93  H2S
   O2(g)           -11.91    -14.84   -2.93  O2
-  Sulfur          -85.68    -80.91    4.77  S
+  Sulfur          -85.59    -80.82    4.77  S
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -622,74 +622,74 @@ Using temperature 1.
                                                       Moles in assemblage
 Phase               SI  log IAP  log K(T, P)   Initial       Final       Delta
 
-Anhydrite        -0.24    -4.58     -4.35    1.000e+00           0  -1.000e+00
-Gypsum            0.00    -4.58     -4.58    1.000e+00   1.985e+00   9.853e-01
+Anhydrite        -0.16    -4.58     -4.41    1.000e+00           0  -1.000e+00
+Gypsum            0.00    -4.58     -4.58    1.000e+00   1.985e+00   9.854e-01
 
 -----------------------------Solution composition------------------------------
 
 	Elements           Molality       Moles
 
-	Ca                1.529e-02   1.475e-02
-	S                 1.529e-02   1.475e-02
+	Ca                1.514e-02   1.461e-02
+	S                 1.514e-02   1.461e-02
 
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.986      Charge balance
-                                       pe  =  10.338      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  31°C)  = 2849
-                          Density (g/cm³)  =   0.99733
-                               Volume (L)  =   0.96909
-                        Viscosity (mPa s)  =   0.78815
+                                       pe  =  10.320      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm,  31°C)  = 2753
+                          Density (g/cm³)  =   0.99738
+                               Volume (L)  =   0.96903
+                        Viscosity (mPa s)  =   0.78874
                         Activity of water  =   1.000
-                 Ionic strength (mol/kgw)  =   4.198e-02
+                 Ionic strength (mol/kgw)  =   4.259e-02
                        Mass of water (kg)  =   9.645e-01
                  Total alkalinity (eq/kg)  =   1.261e-09
                          Temperature (°C)  =  31.00
-                  Electrical balance (eq)  =  -1.217e-09
+                  Electrical balance (eq)  =  -1.210e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  17
-                                  Total H  = 1.070714e+02
-                                  Total O  = 5.359469e+01
+                               Iterations  =  16
+                                  Total H  = 1.070709e+02
+                                  Total O  = 5.359385e+01
 
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
    Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
-   OH-             1.858e-07   1.526e-07    -6.731    -6.816    -0.085     -3.71
-   H+              1.202e-07   1.033e-07    -6.920    -6.986    -0.066      0.00
+   OH-             1.863e-07   1.529e-07    -6.730    -6.816    -0.086     -3.70
+   H+              1.201e-07   1.032e-07    -6.920    -6.986    -0.066      0.00
    H2O             5.551e+01   9.996e-01     1.744    -0.000     0.000     18.10
-Ca            1.529e-02
-   Ca+2            1.050e-02   5.153e-03    -1.979    -2.288    -0.309    -17.60
-   CaSO4           4.792e-03   4.839e-03    -2.319    -2.315     0.004      7.71
-   CaOH+           9.972e-09   8.273e-09    -8.001    -8.082    -0.081     (0)  
-   CaHSO4+         4.335e-09   3.596e-09    -8.363    -8.444    -0.081     (0)  
-H(0)          2.975e-38
-   H2              1.488e-38   1.502e-38   -37.827   -37.823     0.004     28.60
-O(0)          2.892e-15
-   O2              1.446e-15   1.460e-15   -14.840   -14.836     0.004     30.84
+Ca            1.514e-02
+   Ca+2            1.065e-02   5.209e-03    -1.973    -2.283    -0.311    -17.59
+   CaSO4           4.495e-03   4.515e-03    -2.347    -2.345     0.002      7.80
+   CaOH+           1.011e-08   8.376e-09    -7.995    -8.077    -0.082     (0)  
+   CaHSO4+         4.424e-09   3.667e-09    -8.354    -8.436    -0.082     (0)  
+H(0)          3.220e-38
+   H2              1.610e-38   1.626e-38   -37.793   -37.789     0.004     28.60
+O(0)          2.870e-15
+   O2              1.435e-15   1.449e-15   -14.843   -14.839     0.004     30.84
 S(-2)         0.000e+00
-   HS-             0.000e+00   0.000e+00  -115.007  -115.092    -0.085     21.00
-   H2S             0.000e+00   0.000e+00  -115.215  -115.210     0.004     37.64
-   S-2             0.000e+00   0.000e+00  -120.534  -120.850    -0.316     (0)  
-   (H2S)2          0.000e+00   0.000e+00  -231.641  -231.636     0.004     29.82
-S(6)          1.529e-02
-   SO4-2           1.050e-02   5.052e-03    -1.979    -2.297    -0.318     21.77
-   CaSO4           4.792e-03   4.839e-03    -2.319    -2.315     0.004      7.71
-   HSO4-           6.997e-08   5.804e-08    -7.155    -7.236    -0.081     40.80
-   CaHSO4+         4.335e-09   3.596e-09    -8.363    -8.444    -0.081     (0)  
+   HS-             0.000e+00   0.000e+00  -114.865  -114.951    -0.086     21.01
+   H2S             0.000e+00   0.000e+00  -115.074  -115.070     0.004     37.64
+   S-2             0.000e+00   0.000e+00  -120.390  -120.708    -0.318     (0)  
+   (H2S)2          0.000e+00   0.000e+00  -231.360  -231.356     0.004     29.82
+S(6)          1.514e-02
+   SO4-2           1.065e-02   5.105e-03    -1.973    -2.292    -0.319     15.61
+   CaSO4           4.495e-03   4.515e-03    -2.347    -2.345     0.002      7.80
+   HSO4-           7.065e-08   5.855e-08    -7.151    -7.232    -0.082     40.80
+   CaHSO4+         4.424e-09   3.667e-09    -8.354    -8.436    -0.082     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(304 K,   1 atm)
 
-  Anhydrite        -0.24     -4.58   -4.35  CaSO4
+  Anhydrite        -0.16     -4.58   -4.41  CaSO4
   Gypsum            0.00     -4.58   -4.58  CaSO4:2H2O
-  H2(g)           -34.71    -37.82   -3.11  H2
+  H2(g)           -34.68    -37.79   -3.11  H2
   H2O(g)           -1.35     -0.00    1.35  H2O
-  H2S(g)         -114.15   -122.08   -7.93  H2S
-  O2(g)           -11.90    -14.84   -2.93  O2
-  Sulfur          -85.31    -80.56    4.74  S
+  H2S(g)         -114.01   -121.94   -7.93  H2S
+  O2(g)           -11.91    -14.84   -2.93  O2
+  Sulfur          -85.20    -80.46    4.74  S
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -705,74 +705,74 @@ Using temperature 1.
                                                       Moles in assemblage
 Phase               SI  log IAP  log K(T, P)   Initial       Final       Delta
 
-Anhydrite        -0.23    -4.59     -4.36    1.000e+00           0  -1.000e+00
-Gypsum            0.00    -4.59     -4.59    1.000e+00   1.985e+00   9.852e-01
+Anhydrite        -0.15    -4.58     -4.43    1.000e+00           0  -1.000e+00
+Gypsum            0.00    -4.58     -4.58    1.000e+00   1.985e+00   9.854e-01
 
 -----------------------------Solution composition------------------------------
 
 	Elements           Molality       Moles
 
-	Ca                1.532e-02   1.477e-02
-	S                 1.532e-02   1.477e-02
+	Ca                1.517e-02   1.463e-02
+	S                 1.517e-02   1.463e-02
 
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.973      Charge balance
-                                       pe  =  10.271      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  32°C)  = 2910
-                          Density (g/cm³)  =   0.99702
-                               Volume (L)  =   0.96940
-                        Viscosity (mPa s)  =   0.77188
+                                       pe  =  10.253      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm,  32°C)  = 2793
+                          Density (g/cm³)  =   0.99706
+                               Volume (L)  =   0.96934
+                        Viscosity (mPa s)  =   0.77244
                         Activity of water  =   1.000
-                 Ionic strength (mol/kgw)  =   4.200e-02
+                 Ionic strength (mol/kgw)  =   4.232e-02
                        Mass of water (kg)  =   9.645e-01
                  Total alkalinity (eq/kg)  =   1.261e-09
                          Temperature (°C)  =  32.00
-                  Electrical balance (eq)  =  -1.217e-09
+                  Electrical balance (eq)  =  -1.211e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  17
-                                  Total H  = 1.070715e+02
-                                  Total O  = 5.359486e+01
+                               Iterations  =  16
+                                  Total H  = 1.070710e+02
+                                  Total O  = 5.359400e+01
 
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
    Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
-   OH-             1.938e-07   1.591e-07    -6.713    -6.798    -0.086     -3.68
-   H+              1.239e-07   1.065e-07    -6.907    -6.973    -0.066      0.00
+   OH-             1.941e-07   1.592e-07    -6.712    -6.798    -0.086     -3.68
+   H+              1.238e-07   1.064e-07    -6.907    -6.973    -0.066      0.00
    H2O             5.551e+01   9.996e-01     1.744    -0.000     0.000     18.11
-Ca            1.532e-02
-   Ca+2            1.050e-02   5.148e-03    -1.979    -2.288    -0.309    -17.59
-   CaSO4           4.818e-03   4.864e-03    -2.317    -2.313     0.004      7.74
-   CaOH+           9.673e-09   8.021e-09    -8.014    -8.096    -0.081     (0)  
-   CaHSO4+         4.563e-09   3.784e-09    -8.341    -8.422    -0.081     (0)  
-H(0)          4.261e-38
-   H2              2.131e-38   2.151e-38   -37.672   -37.667     0.004     28.60
-O(0)          2.873e-15
-   O2              1.436e-15   1.450e-15   -14.843   -14.839     0.004     30.91
+Ca            1.517e-02
+   Ca+2            1.058e-02   5.178e-03    -1.976    -2.286    -0.310    -17.59
+   CaSO4           4.589e-03   4.609e-03    -2.338    -2.336     0.002      7.88
+   CaOH+           9.742e-09   8.075e-09    -8.011    -8.093    -0.082     (0)  
+   CaHSO4+         4.613e-09   3.823e-09    -8.336    -8.418    -0.082     (0)  
+H(0)          4.626e-38
+   H2              2.313e-38   2.336e-38   -37.636   -37.632     0.004     28.60
+O(0)          2.879e-15
+   O2              1.439e-15   1.454e-15   -14.842   -14.838     0.004     30.91
 S(-2)         0.000e+00
-   HS-             0.000e+00   0.000e+00  -114.495  -114.581    -0.086     21.04
-   H2S             0.000e+00   0.000e+00  -114.702  -114.697     0.004     37.85
-   S-2             0.000e+00   0.000e+00  -120.006  -120.323    -0.316     (0)  
-   (H2S)2          0.000e+00   0.000e+00  -230.605  -230.601     0.004     29.78
-S(6)          1.532e-02
-   SO4-2           1.050e-02   5.047e-03    -1.979    -2.297    -0.318     21.85
-   CaSO4           4.818e-03   4.864e-03    -2.317    -2.313     0.004      7.74
-   HSO4-           7.372e-08   6.113e-08    -7.132    -7.214    -0.081     40.85
-   CaHSO4+         4.563e-09   3.784e-09    -8.341    -8.422    -0.081     (0)  
+   HS-             0.000e+00   0.000e+00  -114.350  -114.436    -0.086     21.04
+   H2S             0.000e+00   0.000e+00  -114.557  -114.553     0.004     37.85
+   S-2             0.000e+00   0.000e+00  -119.860  -120.178    -0.317     (0)  
+   (H2S)2          0.000e+00   0.000e+00  -230.316  -230.312     0.004     29.78
+S(6)          1.517e-02
+   SO4-2           1.058e-02   5.076e-03    -1.976    -2.295    -0.319     15.70
+   CaSO4           4.589e-03   4.609e-03    -2.338    -2.336     0.002      7.88
+   HSO4-           7.410e-08   6.141e-08    -7.130    -7.212    -0.082     40.85
+   CaHSO4+         4.613e-09   3.823e-09    -8.336    -8.418    -0.082     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(305 K,   1 atm)
 
-  Anhydrite        -0.23     -4.59   -4.36  CaSO4
-  Gypsum            0.00     -4.59   -4.59  CaSO4:2H2O
-  H2(g)           -34.55    -37.67   -3.12  H2
+  Anhydrite        -0.15     -4.58   -4.43  CaSO4
+  Gypsum            0.00     -4.58   -4.58  CaSO4:2H2O
+  H2(g)           -34.52    -37.63   -3.12  H2
   H2O(g)           -1.33     -0.00    1.33  H2O
-  H2S(g)         -113.63   -121.55   -7.92  H2S
+  H2S(g)         -113.48   -121.41   -7.92  H2S
   O2(g)           -11.90    -14.84   -2.94  O2
-  Sulfur          -84.93    -80.21    4.72  S
+  Sulfur          -84.82    -80.10    4.72  S
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -788,34 +788,34 @@ Using temperature 1.
                                                       Moles in assemblage
 Phase               SI  log IAP  log K(T, P)   Initial       Final       Delta
 
-Anhydrite        -0.22    -4.59     -4.37    1.000e+00           0  -1.000e+00
-Gypsum            0.00    -4.59     -4.59    1.000e+00   1.985e+00   9.852e-01
+Anhydrite        -0.14    -4.59     -4.44    1.000e+00           0  -1.000e+00
+Gypsum            0.00    -4.59     -4.59    1.000e+00   1.985e+00   9.853e-01
 
 -----------------------------Solution composition------------------------------
 
 	Elements           Molality       Moles
 
-	Ca                1.534e-02   1.480e-02
-	S                 1.534e-02   1.480e-02
+	Ca                1.519e-02   1.465e-02
+	S                 1.519e-02   1.465e-02
 
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.960      Charge balance
-                                       pe  =  10.206      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  33°C)  = 2971
-                          Density (g/cm³)  =   0.99669
-                               Volume (L)  =   0.96972
-                        Viscosity (mPa s)  =   0.75615
+                                       pe  =  10.185      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm,  33°C)  = 2832
+                          Density (g/cm³)  =   0.99674
+                               Volume (L)  =   0.96965
+                        Viscosity (mPa s)  =   0.75668
                         Activity of water  =   1.000
-                 Ionic strength (mol/kgw)  =   4.201e-02
+                 Ionic strength (mol/kgw)  =   4.204e-02
                        Mass of water (kg)  =   9.645e-01
                  Total alkalinity (eq/kg)  =   1.261e-09
                          Temperature (°C)  =  33.00
-                  Electrical balance (eq)  =  -1.207e-09
+                  Electrical balance (eq)  =  -1.212e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  20
-                                  Total H  = 1.070716e+02
-                                  Total O  = 5.359501e+01
+                               Iterations  =  16
+                                  Total H  = 1.070710e+02
+                                  Total O  = 5.359414e+01
 
 ----------------------------Distribution of species----------------------------
 
@@ -825,37 +825,37 @@ Gypsum            0.00    -4.59     -4.59    1.000e+00   1.985e+00   9.852e-01
    OH-             2.020e-07   1.658e-07    -6.695    -6.780    -0.086     -3.66
    H+              1.276e-07   1.097e-07    -6.894    -6.960    -0.066      0.00
    H2O             5.551e+01   9.996e-01     1.744    -0.000     0.000     18.11
-Ca            1.534e-02
-   Ca+2            1.050e-02   5.143e-03    -1.979    -2.289    -0.310    -17.58
-   CaSO4           4.841e-03   4.889e-03    -2.315    -2.311     0.004      7.77
-   CaOH+           9.384e-09   7.779e-09    -8.028    -8.109    -0.081     (0)  
-   CaHSO4+         4.801e-09   3.980e-09    -8.319    -8.400    -0.081     (0)  
-H(0)          6.053e-38
-   H2              3.026e-38   3.056e-38   -37.519   -37.515     0.004     28.60
-O(0)          2.888e-15
-   O2              1.444e-15   1.458e-15   -14.840   -14.836     0.004     30.97
+Ca            1.519e-02
+   Ca+2            1.051e-02   5.146e-03    -1.978    -2.289    -0.310    -17.58
+   CaSO4           4.683e-03   4.703e-03    -2.330    -2.328     0.002      7.97
+   CaOH+           9.392e-09   7.785e-09    -8.027    -8.109    -0.081     (0)  
+   CaHSO4+         4.807e-09   3.984e-09    -8.318    -8.400    -0.081     (0)  
+H(0)          6.647e-38
+   H2              3.324e-38   3.356e-38   -37.478   -37.474     0.004     28.60
+O(0)          2.871e-15
+   O2              1.436e-15   1.450e-15   -14.843   -14.839     0.004     30.97
 S(-2)         0.000e+00
-   HS-             0.000e+00   0.000e+00  -113.998  -114.083    -0.086     21.07
-   H2S             0.000e+00   0.000e+00  -114.202  -114.198     0.004     38.05
-   S-2             0.000e+00   0.000e+00  -119.493  -119.810    -0.317     (0)  
-   (H2S)2          0.000e+00   0.000e+00  -229.596  -229.592     0.004     29.73
-S(6)          1.534e-02
-   SO4-2           1.050e-02   5.042e-03    -1.979    -2.297    -0.319     21.92
-   CaSO4           4.841e-03   4.889e-03    -2.315    -2.311     0.004      7.77
-   HSO4-           7.765e-08   6.436e-08    -7.110    -7.191    -0.081     40.90
-   CaHSO4+         4.801e-09   3.980e-09    -8.319    -8.400    -0.081     (0)  
+   HS-             0.000e+00   0.000e+00  -113.834  -113.920    -0.086     21.07
+   H2S             0.000e+00   0.000e+00  -114.039  -114.035     0.004     38.05
+   S-2             0.000e+00   0.000e+00  -119.329  -119.647    -0.317     (0)  
+   (H2S)2          0.000e+00   0.000e+00  -229.270  -229.266     0.004     29.73
+S(6)          1.519e-02
+   SO4-2           1.051e-02   5.045e-03    -1.978    -2.297    -0.319     15.79
+   CaSO4           4.683e-03   4.703e-03    -2.330    -2.328     0.002      7.97
+   HSO4-           7.769e-08   6.440e-08    -7.110    -7.191    -0.081     40.90
+   CaHSO4+         4.807e-09   3.984e-09    -8.318    -8.400    -0.081     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(306 K,   1 atm)
 
-  Anhydrite        -0.22     -4.59   -4.37  CaSO4
+  Anhydrite        -0.14     -4.59   -4.44  CaSO4
   Gypsum            0.00     -4.59   -4.59  CaSO4:2H2O
-  H2(g)           -34.40    -37.51   -3.12  H2
+  H2(g)           -34.36    -37.47   -3.12  H2
   H2O(g)           -1.30     -0.00    1.30  H2O
-  H2S(g)         -113.12   -121.04   -7.92  H2S
+  H2S(g)         -112.96   -120.88   -7.92  H2S
   O2(g)           -11.89    -14.84   -2.95  O2
-  Sulfur          -84.57    -79.87    4.70  S
+  Sulfur          -84.44    -79.74    4.70  S
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -871,74 +871,74 @@ Using temperature 1.
                                                       Moles in assemblage
 Phase               SI  log IAP  log K(T, P)   Initial       Final       Delta
 
-Anhydrite        -0.21    -4.59     -4.38    1.000e+00           0  -1.000e+00
-Gypsum            0.00    -4.59     -4.59    1.000e+00   1.985e+00   9.852e-01
+Anhydrite        -0.13    -4.59     -4.46    1.000e+00           0  -1.000e+00
+Gypsum            0.00    -4.59     -4.59    1.000e+00   1.985e+00   9.853e-01
 
 -----------------------------Solution composition------------------------------
 
 	Elements           Molality       Moles
 
-	Ca                1.537e-02   1.482e-02
-	S                 1.537e-02   1.482e-02
+	Ca                1.521e-02   1.467e-02
+	S                 1.521e-02   1.467e-02
 
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.947      Charge balance
-                                       pe  =  10.139      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  34°C)  = 3031
-                          Density (g/cm³)  =   0.99636
-                               Volume (L)  =   0.97005
-                        Viscosity (mPa s)  =   0.74093
+                                       pe  =  10.118      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm,  34°C)  = 2870
+                          Density (g/cm³)  =   0.99641
+                               Volume (L)  =   0.96998
+                        Viscosity (mPa s)  =   0.74143
                         Activity of water  =   1.000
-                 Ionic strength (mol/kgw)  =   4.201e-02
+                 Ionic strength (mol/kgw)  =   4.175e-02
                        Mass of water (kg)  =   9.645e-01
                  Total alkalinity (eq/kg)  =   1.261e-09
                          Temperature (°C)  =  34.00
-                  Electrical balance (eq)  =  -1.217e-09
+                  Electrical balance (eq)  =  -1.213e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  17
-                                  Total H  = 1.070717e+02
-                                  Total O  = 5.359514e+01
+                               Iterations  =  16
+                                  Total H  = 1.070711e+02
+                                  Total O  = 5.359426e+01
 
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
    Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
-   OH-             2.104e-07   1.727e-07    -6.677    -6.763    -0.086     -3.64
-   H+              1.315e-07   1.129e-07    -6.881    -6.947    -0.066      0.00
+   OH-             2.102e-07   1.726e-07    -6.677    -6.763    -0.086     -3.64
+   H+              1.315e-07   1.130e-07    -6.881    -6.947    -0.066      0.00
    H2O             5.551e+01   9.996e-01     1.744    -0.000     0.000     18.12
-Ca            1.537e-02
-   Ca+2            1.050e-02   5.137e-03    -1.979    -2.289    -0.311    -17.58
-   CaSO4           4.864e-03   4.911e-03    -2.313    -2.309     0.004      7.80
-   CaOH+           9.105e-09   7.545e-09    -8.041    -8.122    -0.082     (0)  
-   CaHSO4+         5.049e-09   4.184e-09    -8.297    -8.378    -0.082     (0)  
-H(0)          8.628e-38
-   H2              4.314e-38   4.356e-38   -37.365   -37.361     0.004     28.60
-O(0)          2.869e-15
-   O2              1.434e-15   1.448e-15   -14.843   -14.839     0.004     31.04
+Ca            1.521e-02
+   Ca+2            1.044e-02   5.114e-03    -1.981    -2.291    -0.310    -17.58
+   CaSO4           4.776e-03   4.796e-03    -2.321    -2.319     0.002      8.05
+   CaOH+           9.054e-09   7.506e-09    -8.043    -8.125    -0.081     (0)  
+   CaHSO4+         5.006e-09   4.150e-09    -8.300    -8.382    -0.081     (0)  
+H(0)          9.522e-38
+   H2              4.761e-38   4.807e-38   -37.322   -37.318     0.004     28.60
+O(0)          2.866e-15
+   O2              1.433e-15   1.447e-15   -14.844   -14.840     0.004     31.04
 S(-2)         0.000e+00
-   HS-             0.000e+00   0.000e+00  -113.493  -113.579    -0.086     21.10
-   H2S             0.000e+00   0.000e+00  -113.696  -113.692     0.004     38.25
-   S-2             0.000e+00   0.000e+00  -118.972  -119.289    -0.318     (0)  
-   (H2S)2          0.000e+00   0.000e+00  -228.574  -228.570     0.004     29.68
-S(6)          1.537e-02
-   SO4-2           1.050e-02   5.036e-03    -1.979    -2.298    -0.319     21.99
-   CaSO4           4.864e-03   4.911e-03    -2.313    -2.309     0.004      7.80
-   HSO4-           8.176e-08   6.775e-08    -7.087    -7.169    -0.082     40.95
-   CaHSO4+         5.049e-09   4.184e-09    -8.297    -8.378    -0.082     (0)  
+   HS-             0.000e+00   0.000e+00  -113.323  -113.409    -0.086     21.10
+   H2S             0.000e+00   0.000e+00  -113.526  -113.522     0.004     38.25
+   S-2             0.000e+00   0.000e+00  -118.803  -119.120    -0.317     (0)  
+   (H2S)2          0.000e+00   0.000e+00  -228.234  -228.230     0.004     29.68
+S(6)          1.521e-02
+   SO4-2           1.044e-02   5.014e-03    -1.981    -2.300    -0.318     15.88
+   CaSO4           4.776e-03   4.796e-03    -2.321    -2.319     0.002      8.05
+   HSO4-           8.143e-08   6.751e-08    -7.089    -7.171    -0.081     40.95
+   CaHSO4+         5.006e-09   4.150e-09    -8.300    -8.382    -0.081     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(307 K,   1 atm)
 
-  Anhydrite        -0.21     -4.59   -4.38  CaSO4
+  Anhydrite        -0.13     -4.59   -4.46  CaSO4
   Gypsum            0.00     -4.59   -4.59  CaSO4:2H2O
-  H2(g)           -34.24    -37.36   -3.12  H2
+  H2(g)           -34.20    -37.32   -3.12  H2
   H2O(g)           -1.28     -0.00    1.28  H2O
-  H2S(g)         -112.60   -120.53   -7.92  H2S
+  H2S(g)         -112.43   -120.36   -7.92  H2S
   O2(g)           -11.89    -14.84   -2.95  O2
-  Sulfur          -84.20    -79.52    4.68  S
+  Sulfur          -84.07    -79.39    4.68  S
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -954,74 +954,74 @@ Using temperature 1.
                                                       Moles in assemblage
 Phase               SI  log IAP  log K(T, P)   Initial       Final       Delta
 
-Anhydrite        -0.20    -4.59     -4.39    1.000e+00           0  -1.000e+00
-Gypsum            0.00    -4.59     -4.59    1.000e+00   1.985e+00   9.852e-01
+Anhydrite        -0.12    -4.60     -4.48    1.000e+00           0  -1.000e+00
+Gypsum            0.00    -4.60     -4.60    1.000e+00   1.985e+00   9.853e-01
 
 -----------------------------Solution composition------------------------------
 
 	Elements           Molality       Moles
 
-	Ca                1.539e-02   1.484e-02
-	S                 1.539e-02   1.484e-02
+	Ca                1.523e-02   1.469e-02
+	S                 1.523e-02   1.469e-02
 
 ----------------------------Description of solution----------------------------
 
-                                       pH  =   6.935      Charge balance
-                                       pe  =  10.074      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  35°C)  = 3092
-                          Density (g/cm³)  =   0.99603
-                               Volume (L)  =   0.97038
-                        Viscosity (mPa s)  =   0.72620
+                                       pH  =   6.934      Charge balance
+                                       pe  =  10.052      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm,  35°C)  = 2907
+                          Density (g/cm³)  =   0.99607
+                               Volume (L)  =   0.97031
+                        Viscosity (mPa s)  =   0.72667
                         Activity of water  =   1.000
-                 Ionic strength (mol/kgw)  =   4.200e-02
+                 Ionic strength (mol/kgw)  =   4.146e-02
                        Mass of water (kg)  =   9.645e-01
                  Total alkalinity (eq/kg)  =   1.261e-09
                          Temperature (°C)  =  35.00
-                  Electrical balance (eq)  =  -1.210e-09
+                  Electrical balance (eq)  =  -1.215e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  20
-                                  Total H  = 1.070718e+02
-                                  Total O  = 5.359525e+01
+                               Iterations  =  19
+                                  Total H  = 1.070712e+02
+                                  Total O  = 5.359437e+01
 
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
    Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
-   OH-             2.192e-07   1.798e-07    -6.659    -6.745    -0.086     -3.62
-   H+              1.354e-07   1.163e-07    -6.868    -6.935    -0.066      0.00
+   OH-             2.186e-07   1.795e-07    -6.660    -6.746    -0.086     -3.62
+   H+              1.355e-07   1.164e-07    -6.868    -6.934    -0.066      0.00
    H2O             5.551e+01   9.996e-01     1.744    -0.000     0.000     18.12
-Ca            1.539e-02
-   Ca+2            1.050e-02   5.130e-03    -1.979    -2.290    -0.311    -17.57
-   CaSO4           4.885e-03   4.932e-03    -2.311    -2.307     0.004      7.83
-   CaOH+           8.836e-09   7.319e-09    -8.054    -8.136    -0.082     (0)  
-   CaHSO4+         5.308e-09   4.397e-09    -8.275    -8.357    -0.082     (0)  
-H(0)          1.222e-37
-   H2              6.111e-38   6.170e-38   -37.214   -37.210     0.004     28.60
-O(0)          2.873e-15
-   O2              1.437e-15   1.451e-15   -14.843   -14.838     0.004     31.10
+Ca            1.523e-02
+   Ca+2            1.036e-02   5.080e-03    -1.984    -2.294    -0.310    -17.58
+   CaSO4           4.869e-03   4.890e-03    -2.313    -2.311     0.002      8.13
+   CaOH+           8.728e-09   7.237e-09    -8.059    -8.140    -0.081     (0)  
+   CaHSO4+         5.212e-09   4.321e-09    -8.283    -8.364    -0.081     (0)  
+H(0)          1.356e-37
+   H2              6.782e-38   6.847e-38   -37.169   -37.164     0.004     28.60
+O(0)          2.878e-15
+   O2              1.439e-15   1.453e-15   -14.842   -14.838     0.004     31.10
 S(-2)         0.000e+00
-   HS-             0.000e+00   0.000e+00  -112.998  -113.084    -0.086     21.12
-   H2S             0.000e+00   0.000e+00  -113.200  -113.196     0.004     38.44
-   S-2             0.000e+00   0.000e+00  -118.462  -118.780    -0.318     (0)  
-   (H2S)2          0.000e+00   0.000e+00  -227.572  -227.568     0.004     29.63
-S(6)          1.539e-02
-   SO4-2           1.050e-02   5.029e-03    -1.979    -2.299    -0.320     22.06
-   CaSO4           4.885e-03   4.932e-03    -2.311    -2.307     0.004      7.83
-   HSO4-           8.607e-08   7.130e-08    -7.065    -7.147    -0.082     40.99
-   CaHSO4+         5.308e-09   4.397e-09    -8.275    -8.357    -0.082     (0)  
+   HS-             0.000e+00   0.000e+00  -112.821  -112.907    -0.086     21.12
+   H2S             0.000e+00   0.000e+00  -113.021  -113.017     0.004     38.44
+   S-2             0.000e+00   0.000e+00  -118.287  -118.603    -0.316     (0)  
+   (H2S)2          0.000e+00   0.000e+00  -227.216  -227.212     0.004     29.63
+S(6)          1.523e-02
+   SO4-2           1.036e-02   4.982e-03    -1.984    -2.303    -0.318     15.95
+   CaSO4           4.869e-03   4.890e-03    -2.313    -2.311     0.002      8.13
+   HSO4-           8.533e-08   7.075e-08    -7.069    -7.150    -0.081     40.99
+   CaHSO4+         5.212e-09   4.321e-09    -8.283    -8.364    -0.081     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(308 K,   1 atm)
 
-  Anhydrite        -0.20     -4.59   -4.39  CaSO4
-  Gypsum            0.00     -4.59   -4.59  CaSO4:2H2O
-  H2(g)           -34.09    -37.21   -3.12  H2
+  Anhydrite        -0.12     -4.60   -4.48  CaSO4
+  Gypsum            0.00     -4.60   -4.60  CaSO4:2H2O
+  H2(g)           -34.04    -37.16   -3.12  H2
   H2O(g)           -1.26     -0.00    1.26  H2O
-  H2S(g)         -112.10   -120.02   -7.92  H2S
+  H2S(g)         -111.92   -119.84   -7.92  H2S
   O2(g)           -11.88    -14.84   -2.96  O2
-  Sulfur          -83.83    -79.18    4.66  S
+  Sulfur          -83.70    -79.04    4.66  S
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -1037,74 +1037,74 @@ Using temperature 1.
                                                       Moles in assemblage
 Phase               SI  log IAP  log K(T, P)   Initial       Final       Delta
 
-Anhydrite        -0.19    -4.59     -4.40    1.000e+00           0  -1.000e+00
-Gypsum            0.00    -4.59     -4.59    1.000e+00   1.985e+00   9.851e-01
+Anhydrite        -0.11    -4.60     -4.49    1.000e+00           0  -1.000e+00
+Gypsum            0.00    -4.60     -4.60    1.000e+00   1.985e+00   9.853e-01
 
 -----------------------------Solution composition------------------------------
 
 	Elements           Molality       Moles
 
-	Ca                1.540e-02   1.485e-02
-	S                 1.540e-02   1.485e-02
+	Ca                1.525e-02   1.471e-02
+	S                 1.525e-02   1.471e-02
 
 ----------------------------Description of solution----------------------------
 
-                                       pH  =   6.922      Charge balance
-                                       pe  =  10.009      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  36°C)  = 3152
-                          Density (g/cm³)  =   0.99568
-                               Volume (L)  =   0.97072
-                        Viscosity (mPa s)  =   0.71194
+                                       pH  =   6.921      Charge balance
+                                       pe  =  10.016      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm,  36°C)  = 2944
+                          Density (g/cm³)  =   0.99572
+                               Volume (L)  =   0.97066
+                        Viscosity (mPa s)  =   0.71238
                         Activity of water  =   1.000
-                 Ionic strength (mol/kgw)  =   4.199e-02
+                 Ionic strength (mol/kgw)  =   4.115e-02
                        Mass of water (kg)  =   9.645e-01
                  Total alkalinity (eq/kg)  =   1.261e-09
                          Temperature (°C)  =  36.00
-                  Electrical balance (eq)  =  -1.211e-09
+                  Electrical balance (eq)  =  -1.217e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  18
-                                  Total H  = 1.070719e+02
-                                  Total O  = 5.359535e+01
+                               Iterations  =  19
+                                  Total H  = 1.070713e+02
+                                  Total O  = 5.359446e+01
 
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
    Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
-   OH-             2.282e-07   1.871e-07    -6.642    -6.728    -0.086     -3.60
-   H+              1.394e-07   1.196e-07    -6.856    -6.922    -0.066      0.00
+   OH-             2.272e-07   1.866e-07    -6.644    -6.729    -0.085     -3.61
+   H+              1.396e-07   1.200e-07    -6.855    -6.921    -0.066      0.00
    H2O             5.551e+01   9.996e-01     1.744    -0.000     0.000     18.13
-Ca            1.540e-02
-   Ca+2            1.050e-02   5.122e-03    -1.979    -2.291    -0.312    -17.57
-   CaSO4           4.905e-03   4.952e-03    -2.309    -2.305     0.004      7.86
-   CaOH+           8.576e-09   7.102e-09    -8.067    -8.149    -0.082     (0)  
-   CaHSO4+         5.578e-09   4.619e-09    -8.254    -8.335    -0.082     (0)  
-H(0)          1.729e-37
-   H2              8.645e-38   8.729e-38   -37.063   -37.059     0.004     28.60
-O(0)          2.872e-15
-   O2              1.436e-15   1.450e-15   -14.843   -14.839     0.004     31.16
+Ca            1.525e-02
+   Ca+2            1.029e-02   5.046e-03    -1.988    -2.297    -0.309    -17.58
+   CaSO4           4.961e-03   4.982e-03    -2.304    -2.303     0.002      8.21
+   CaOH+           8.415e-09   6.978e-09    -8.075    -8.156    -0.081     (0)  
+   CaHSO4+         5.423e-09   4.497e-09    -8.266    -8.347    -0.081     (0)  
+H(0)          1.687e-37
+   H2              8.437e-38   8.517e-38   -37.074   -37.070     0.004     28.60
+O(0)          3.769e-15
+   O2              1.885e-15   1.903e-15   -14.725   -14.721     0.004     31.16
 S(-2)         0.000e+00
-   HS-             0.000e+00   0.000e+00  -112.505  -112.592    -0.086     21.15
-   H2S             0.000e+00   0.000e+00  -112.705  -112.701     0.004     38.63
-   S-2             0.000e+00   0.000e+00  -117.953  -118.272    -0.319     (0)  
-   (H2S)2          0.000e+00   0.000e+00  -226.574  -226.570     0.004     29.58
-S(6)          1.540e-02
-   SO4-2           1.050e-02   5.021e-03    -1.979    -2.299    -0.320     22.12
-   CaSO4           4.905e-03   4.952e-03    -2.309    -2.305     0.004      7.86
-   HSO4-           9.058e-08   7.501e-08    -7.043    -7.125    -0.082     41.04
-   CaHSO4+         5.578e-09   4.619e-09    -8.254    -8.335    -0.082     (0)  
+   HS-             0.000e+00   0.000e+00  -112.554  -112.639    -0.085     21.15
+   H2S             0.000e+00   0.000e+00  -112.752  -112.748     0.004     38.63
+   S-2             0.000e+00   0.000e+00  -118.005  -118.321    -0.316     (0)  
+   (H2S)2          0.000e+00   0.000e+00  -226.667  -226.663     0.004     29.58
+S(6)          1.525e-02
+   SO4-2           1.029e-02   4.949e-03    -1.988    -2.305    -0.318     16.03
+   CaSO4           4.961e-03   4.982e-03    -2.304    -2.303     0.002      8.21
+   HSO4-           8.938e-08   7.412e-08    -7.049    -7.130    -0.081     41.03
+   CaHSO4+         5.423e-09   4.497e-09    -8.266    -8.347    -0.081     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(309 K,   1 atm)
 
-  Anhydrite        -0.19     -4.59   -4.40  CaSO4
-  Gypsum            0.00     -4.59   -4.59  CaSO4:2H2O
-  H2(g)           -33.94    -37.06   -3.12  H2
+  Anhydrite        -0.11     -4.60   -4.49  CaSO4
+  Gypsum            0.00     -4.60   -4.60  CaSO4:2H2O
+  H2(g)           -33.95    -37.07   -3.12  H2
   H2O(g)           -1.23     -0.00    1.23  H2O
-  H2S(g)         -111.59   -119.51   -7.92  H2S
-  O2(g)           -11.88    -14.84   -2.96  O2
-  Sulfur          -83.47    -78.84    4.63  S
+  H2S(g)         -111.64   -119.56   -7.92  H2S
+  O2(g)           -11.76    -14.72   -2.96  O2
+  Sulfur          -83.51    -78.87    4.63  S
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -1120,74 +1120,74 @@ Using temperature 1.
                                                       Moles in assemblage
 Phase               SI  log IAP  log K(T, P)   Initial       Final       Delta
 
-Anhydrite        -0.18    -4.59     -4.42    1.000e+00           0  -1.000e+00
-Gypsum            0.00    -4.59     -4.59    1.000e+00   1.985e+00   9.851e-01
+Anhydrite        -0.10    -4.61     -4.51    1.000e+00           0  -1.000e+00
+Gypsum            0.00    -4.61     -4.61    1.000e+00   1.985e+00   9.853e-01
 
 -----------------------------Solution composition------------------------------
 
 	Elements           Molality       Moles
 
-	Ca                1.541e-02   1.487e-02
-	S                 1.541e-02   1.487e-02
+	Ca                1.526e-02   1.472e-02
+	S                 1.526e-02   1.472e-02
 
 ----------------------------Description of solution----------------------------
 
-                                       pH  =   6.910      Charge balance
-                                       pe  =  -1.778      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  37°C)  = 3213
-                          Density (g/cm³)  =   0.99532
-                               Volume (L)  =   0.97107
-                        Viscosity (mPa s)  =   0.69812
+                                       pH  =   6.908      Charge balance
+                                       pe  =   9.920      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm,  37°C)  = 2979
+                          Density (g/cm³)  =   0.99536
+                               Volume (L)  =   0.97101
+                        Viscosity (mPa s)  =   0.69853
                         Activity of water  =   1.000
-                 Ionic strength (mol/kgw)  =   4.197e-02
+                 Ionic strength (mol/kgw)  =   4.084e-02
                        Mass of water (kg)  =   9.645e-01
                  Total alkalinity (eq/kg)  =   1.261e-09
                          Temperature (°C)  =  37.00
                   Electrical balance (eq)  =  -1.217e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  46
-                                  Total H  = 1.070719e+02
-                                  Total O  = 5.359542e+01
+                               Iterations  =  19
+                                  Total H  = 1.070713e+02
+                                  Total O  = 5.359454e+01
 
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
    Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
-   OH-             2.375e-07   1.947e-07    -6.624    -6.711    -0.086     -3.59
-   H+              1.434e-07   1.231e-07    -6.843    -6.910    -0.066      0.00
+   OH-             2.361e-07   1.940e-07    -6.627    -6.712    -0.085     -3.59
+   H+              1.437e-07   1.235e-07    -6.842    -6.908    -0.066      0.00
    H2O             5.551e+01   9.996e-01     1.744    -0.000     0.000     18.14
-Ca            1.541e-02
-   Ca+2            1.049e-02   5.114e-03    -1.979    -2.291    -0.312    -17.57
-   CaSO4           4.923e-03   4.971e-03    -2.308    -2.304     0.004      7.88
-   CaOH+           8.325e-09   6.892e-09    -8.080    -8.162    -0.082     (0)  
-   CaHSO4+         5.859e-09   4.850e-09    -8.232    -8.314    -0.082     (0)  
-H(0)          6.798e-14
-   H2              3.399e-14   3.432e-14   -13.469   -13.464     0.004     28.60
-O(0)          0.000e+00
-   O2              0.000e+00   0.000e+00   -61.733   -61.729     0.004     31.22
-S(-2)         9.482e-19
-   HS-             5.803e-19   4.757e-19   -18.236   -18.323    -0.086     21.17
-   H2S             3.679e-19   3.715e-19   -18.434   -18.430     0.004     38.82
-   S-2             2.144e-24   1.029e-24   -23.669   -23.988    -0.319     (0)  
-   (H2S)2          9.483e-39   9.575e-39   -38.023   -38.019     0.004     29.53
-S(6)          1.541e-02
-   SO4-2           1.049e-02   5.013e-03    -1.979    -2.300    -0.321     22.17
-   CaSO4           4.923e-03   4.971e-03    -2.308    -2.304     0.004      7.88
-   HSO4-           9.530e-08   7.889e-08    -7.021    -7.103    -0.082     41.08
-   CaHSO4+         5.859e-09   4.850e-09    -8.232    -8.314    -0.082     (0)  
+Ca            1.526e-02
+   Ca+2            1.021e-02   5.011e-03    -1.991    -2.300    -0.309    -17.58
+   CaSO4           5.053e-03   5.074e-03    -2.296    -2.295     0.002      8.29
+   CaOH+           8.114e-09   6.730e-09    -8.091    -8.172    -0.081     (0)  
+   CaHSO4+         5.639e-09   4.677e-09    -8.249    -8.330    -0.081     (0)  
+H(0)          2.759e-37
+   H2              1.380e-37   1.393e-37   -36.860   -36.856     0.004     28.60
+O(0)          2.842e-15
+   O2              1.421e-15   1.435e-15   -14.847   -14.843     0.004     31.22
+S(-2)         0.000e+00
+   HS-             0.000e+00   0.000e+00  -111.811  -111.896    -0.085     21.17
+   H2S             0.000e+00   0.000e+00  -112.006  -112.002     0.004     38.82
+   S-2             0.000e+00   0.000e+00  -117.247  -117.563    -0.316     (0)  
+   (H2S)2          0.000e+00   0.000e+00  -225.167  -225.163     0.004     29.53
+S(6)          1.526e-02
+   SO4-2           1.021e-02   4.915e-03    -1.991    -2.308    -0.317     16.09
+   CaSO4           5.053e-03   5.074e-03    -2.296    -2.295     0.002      8.29
+   HSO4-           9.360e-08   7.764e-08    -7.029    -7.110    -0.081     41.07
+   CaHSO4+         5.639e-09   4.677e-09    -8.249    -8.330    -0.081     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(310 K,   1 atm)
 
-  Anhydrite        -0.18     -4.59   -4.42  CaSO4
-  Gypsum            0.00     -4.59   -4.59  CaSO4:2H2O
-  H2(g)           -10.34    -13.46   -3.12  H2
+  Anhydrite        -0.10     -4.61   -4.51  CaSO4
+  Gypsum            0.00     -4.61   -4.61  CaSO4:2H2O
+  H2(g)           -33.73    -36.86   -3.12  H2
   H2O(g)           -1.21     -0.00    1.21  H2O
-  H2S(g)          -17.31    -25.23   -7.92  H2S
-  O2(g)           -58.76    -61.73   -2.97  O2
-  Sulfur          -12.78     -8.17    4.61  S
+  H2S(g)         -110.89   -118.80   -7.92  H2S
+  O2(g)           -11.87    -14.84   -2.97  O2
+  Sulfur          -82.96    -78.35    4.61  S
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -1203,74 +1203,74 @@ Using temperature 1.
                                                       Moles in assemblage
 Phase               SI  log IAP  log K(T, P)   Initial       Final       Delta
 
-Anhydrite        -0.17    -4.59     -4.43    1.000e+00           0  -1.000e+00
-Gypsum            0.00    -4.59     -4.59    1.000e+00   1.985e+00   9.851e-01
+Anhydrite        -0.09    -4.61     -4.53    1.000e+00           0  -1.000e+00
+Gypsum            0.00    -4.61     -4.61    1.000e+00   1.985e+00   9.853e-01
 
 -----------------------------Solution composition------------------------------
 
 	Elements           Molality       Moles
 
-	Ca                1.543e-02   1.488e-02
-	S                 1.543e-02   1.488e-02
+	Ca                1.527e-02   1.473e-02
+	S                 1.527e-02   1.473e-02
 
 ----------------------------Description of solution----------------------------
 
-                                       pH  =   6.898      Charge balance
-                                       pe  =   9.881      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  38°C)  = 3273
-                          Density (g/cm³)  =   0.99496
-                               Volume (L)  =   0.97143
-                        Viscosity (mPa s)  =   0.68474
+                                       pH  =   6.896      Charge balance
+                                       pe  =  -1.765      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm,  38°C)  = 3013
+                          Density (g/cm³)  =   0.99500
+                               Volume (L)  =   0.97136
+                        Viscosity (mPa s)  =   0.68512
                         Activity of water  =   1.000
-                 Ionic strength (mol/kgw)  =   4.194e-02
+                 Ionic strength (mol/kgw)  =   4.052e-02
                        Mass of water (kg)  =   9.645e-01
                  Total alkalinity (eq/kg)  =   1.261e-09
                          Temperature (°C)  =  38.00
-                  Electrical balance (eq)  =  -1.214e-09
+                  Electrical balance (eq)  =  -1.217e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  17
-                                  Total H  = 1.070719e+02
-                                  Total O  = 5.359548e+01
+                               Iterations  =  45
+                                  Total H  = 1.070714e+02
+                                  Total O  = 5.359461e+01
 
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
    Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
-   OH-             2.471e-07   2.025e-07    -6.607    -6.694    -0.086     -3.58
-   H+              1.475e-07   1.266e-07    -6.831    -6.898    -0.066      0.00
+   OH-             2.452e-07   2.015e-07    -6.610    -6.696    -0.085     -3.58
+   H+              1.480e-07   1.272e-07    -6.830    -6.896    -0.066      0.00
    H2O             5.551e+01   9.996e-01     1.744    -0.000     0.000     18.14
-Ca            1.543e-02
-   Ca+2            1.049e-02   5.105e-03    -1.979    -2.292    -0.313    -17.57
-   CaSO4           4.940e-03   4.988e-03    -2.306    -2.302     0.004      7.91
-   CaOH+           8.083e-09   6.689e-09    -8.092    -8.175    -0.082     (0)  
-   CaHSO4+         6.152e-09   5.091e-09    -8.211    -8.293    -0.082     (0)  
-H(0)          3.434e-37
-   H2              1.717e-37   1.734e-37   -36.765   -36.761     0.004     28.59
-O(0)          2.874e-15
-   O2              1.437e-15   1.451e-15   -14.842   -14.838     0.004     31.28
-S(-2)         0.000e+00
-   HS-             0.000e+00   0.000e+00  -111.531  -111.618    -0.086     21.19
-   H2S             0.000e+00   0.000e+00  -111.727  -111.723     0.004     39.00
-   S-2             0.000e+00   0.000e+00  -116.948  -117.268    -0.320     (0)  
-   (H2S)2          0.000e+00   0.000e+00  -224.600  -224.596     0.004     29.47
-S(6)          1.543e-02
-   SO4-2           1.049e-02   5.005e-03    -1.979    -2.301    -0.321     22.22
-   CaSO4           4.940e-03   4.988e-03    -2.306    -2.302     0.004      7.91
-   HSO4-           1.002e-07   8.295e-08    -6.999    -7.081    -0.082     41.12
-   CaHSO4+         6.152e-09   5.091e-09    -8.211    -8.293    -0.082     (0)  
+Ca            1.527e-02
+   Ca+2            1.013e-02   4.976e-03    -1.994    -2.303    -0.309    -17.58
+   CaSO4           5.144e-03   5.165e-03    -2.289    -2.287     0.002      8.36
+   CaOH+           7.823e-09   6.490e-09    -8.107    -8.188    -0.081     (0)  
+   CaHSO4+         5.862e-09   4.863e-09    -8.232    -8.313    -0.081     (0)  
+H(0)          6.796e-14
+   H2              3.398e-14   3.430e-14   -13.469   -13.465     0.004     28.59
+O(0)          0.000e+00
+   O2              0.000e+00   0.000e+00   -61.328   -61.324     0.004     31.28
+S(-2)         7.229e-19
+   HS-             4.403e-19   3.618e-19   -18.356   -18.442    -0.085     21.19
+   H2S             2.826e-19   2.853e-19   -18.549   -18.545     0.004     39.00
+   S-2             1.667e-24   8.065e-25   -23.778   -24.093    -0.315     (0)  
+   (H2S)2          5.709e-39   5.762e-39   -38.243   -38.239     0.004     29.47
+S(6)          1.527e-02
+   SO4-2           1.013e-02   4.881e-03    -1.994    -2.311    -0.317     16.16
+   CaSO4           5.144e-03   5.165e-03    -2.289    -2.287     0.002      8.36
+   HSO4-           9.799e-08   8.129e-08    -7.009    -7.090    -0.081     41.11
+   CaHSO4+         5.862e-09   4.863e-09    -8.232    -8.313    -0.081     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(311 K,   1 atm)
 
-  Anhydrite        -0.17     -4.59   -4.43  CaSO4
-  Gypsum            0.00     -4.59   -4.59  CaSO4:2H2O
-  H2(g)           -33.64    -36.76   -3.13  H2
+  Anhydrite        -0.09     -4.61   -4.53  CaSO4
+  Gypsum            0.00     -4.61   -4.61  CaSO4:2H2O
+  H2(g)           -10.34    -13.46   -3.13  H2
   H2O(g)           -1.18     -0.00    1.18  H2O
-  H2S(g)         -110.60   -118.52   -7.92  H2S
-  O2(g)           -11.86    -14.84   -2.97  O2
-  Sulfur          -82.76    -78.17    4.59  S
+  H2S(g)          -17.42    -25.34   -7.92  H2S
+  O2(g)           -58.35    -61.32   -2.97  O2
+  Sulfur          -12.87     -8.28    4.59  S
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -1286,74 +1286,74 @@ Using temperature 1.
                                                       Moles in assemblage
 Phase               SI  log IAP  log K(T, P)   Initial       Final       Delta
 
-Anhydrite        -0.15    -4.59     -4.44    1.000e+00           0  -1.000e+00
-Gypsum            0.00    -4.59     -4.59    1.000e+00   1.985e+00   9.851e-01
+Anhydrite        -0.08    -4.62     -4.54    1.000e+00           0  -1.000e+00
+Gypsum            0.00    -4.62     -4.62    1.000e+00   1.985e+00   9.853e-01
 
 -----------------------------Solution composition------------------------------
 
 	Elements           Molality       Moles
 
-	Ca                1.543e-02   1.488e-02
-	S                 1.543e-02   1.488e-02
+	Ca                1.528e-02   1.474e-02
+	S                 1.528e-02   1.474e-02
 
 ----------------------------Description of solution----------------------------
 
-                                       pH  =   6.886      Charge balance
-                                       pe  =   9.848      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  39°C)  = 3333
-                          Density (g/cm³)  =   0.99459
-                               Volume (L)  =   0.97179
-                        Viscosity (mPa s)  =   0.67177
+                                       pH  =   6.883      Charge balance
+                                       pe  =  10.253      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm,  39°C)  = 3046
+                          Density (g/cm³)  =   0.99462
+                               Volume (L)  =   0.97173
+                        Viscosity (mPa s)  =   0.67212
                         Activity of water  =   1.000
-                 Ionic strength (mol/kgw)  =   4.191e-02
+                 Ionic strength (mol/kgw)  =   4.019e-02
                        Mass of water (kg)  =   9.645e-01
                  Total alkalinity (eq/kg)  =   1.261e-09
                          Temperature (°C)  =  39.00
-                  Electrical balance (eq)  =  -1.214e-09
+                  Electrical balance (eq)  =  -1.216e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  15
-                                  Total H  = 1.070720e+02
-                                  Total O  = 5.359552e+01
+                               Iterations  =  34
+                                  Total H  = 1.070714e+02
+                                  Total O  = 5.359465e+01
 
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
    Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
-   OH-             2.570e-07   2.105e-07    -6.590    -6.677    -0.087     -3.56
-   H+              1.517e-07   1.301e-07    -6.819    -6.886    -0.067      0.00
+   OH-             2.546e-07   2.093e-07    -6.594    -6.679    -0.085     -3.57
+   H+              1.523e-07   1.309e-07    -6.817    -6.883    -0.066      0.00
    H2O             5.551e+01   9.996e-01     1.744    -0.000     0.000     18.15
-Ca            1.543e-02
-   Ca+2            1.048e-02   5.095e-03    -1.980    -2.293    -0.313    -17.57
-   CaSO4           4.955e-03   5.003e-03    -2.305    -2.301     0.004      7.94
-   CaOH+           7.850e-09   6.494e-09    -8.105    -8.187    -0.082     (0)  
-   CaHSO4+         6.456e-09   5.341e-09    -8.190    -8.272    -0.082     (0)  
-H(0)          4.196e-37
-   H2              2.098e-37   2.118e-37   -36.678   -36.674     0.004     28.59
-O(0)          3.801e-15
-   O2              1.901e-15   1.919e-15   -14.721   -14.717     0.004     31.34
+Ca            1.528e-02
+   Ca+2            1.005e-02   4.939e-03    -1.998    -2.306    -0.308    -17.58
+   CaSO4           5.234e-03   5.256e-03    -2.281    -2.279     0.002      8.44
+   CaOH+           7.544e-09   6.260e-09    -8.122    -8.203    -0.081     (0)  
+   CaHSO4+         6.090e-09   5.053e-09    -8.215    -8.296    -0.081     (0)  
+H(0)          6.552e-38
+   H2              3.276e-38   3.307e-38   -37.485   -37.481     0.004     28.59
+O(0)          2.018e-13
+   O2              1.009e-13   1.018e-13   -12.996   -12.992     0.004     31.34
 S(-2)         0.000e+00
-   HS-             0.000e+00   0.000e+00  -111.291  -111.378    -0.087     21.21
-   H2S             0.000e+00   0.000e+00  -111.485  -111.481     0.004     39.18
-   S-2             0.000e+00   0.000e+00  -116.693  -117.013    -0.320     (0)  
-   (H2S)2          0.000e+00   0.000e+00  -224.107  -224.103     0.004     29.42
-S(6)          1.543e-02
-   SO4-2           1.048e-02   4.995e-03    -1.980    -2.301    -0.322     22.26
-   CaSO4           4.955e-03   5.003e-03    -2.305    -2.301     0.004      7.94
-   HSO4-           1.054e-07   8.720e-08    -6.977    -7.060    -0.082     41.15
-   CaHSO4+         6.456e-09   5.341e-09    -8.190    -8.272    -0.082     (0)  
+   HS-             0.000e+00   0.000e+00  -114.530  -114.615    -0.085     21.21
+   H2S             0.000e+00   0.000e+00  -114.720  -114.716     0.004     39.18
+   S-2             0.000e+00   0.000e+00  -119.937  -120.252    -0.315     (0)  
+   (H2S)2          0.000e+00   0.000e+00  -230.577  -230.573     0.004     29.42
+S(6)          1.528e-02
+   SO4-2           1.005e-02   4.846e-03    -1.998    -2.315    -0.317     16.22
+   CaSO4           5.234e-03   5.256e-03    -2.281    -2.279     0.002      8.44
+   HSO4-           1.025e-07   8.509e-08    -6.989    -7.070    -0.081     41.15
+   CaHSO4+         6.090e-09   5.053e-09    -8.215    -8.296    -0.081     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(312 K,   1 atm)
 
-  Anhydrite        -0.15     -4.59   -4.44  CaSO4
-  Gypsum            0.00     -4.59   -4.59  CaSO4:2H2O
-  H2(g)           -33.55    -36.67   -3.13  H2
+  Anhydrite        -0.08     -4.62   -4.54  CaSO4
+  Gypsum            0.00     -4.62   -4.62  CaSO4:2H2O
+  H2(g)           -34.35    -37.48   -3.13  H2
   H2O(g)           -1.16     -0.00    1.16  H2O
-  H2S(g)         -110.35   -118.26   -7.92  H2S
-  O2(g)           -11.74    -14.72   -2.98  O2
-  Sulfur          -82.58    -78.01    4.57  S
+  H2S(g)         -113.58   -121.50   -7.92  H2S
+  O2(g)           -10.01    -12.99   -2.98  O2
+  Sulfur          -85.01    -80.44    4.57  S
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -1369,74 +1369,74 @@ Using temperature 1.
                                                       Moles in assemblage
 Phase               SI  log IAP  log K(T, P)   Initial       Final       Delta
 
-Anhydrite        -0.14    -4.60     -4.45    1.000e+00           0  -1.000e+00
-Gypsum            0.00    -4.60     -4.60    1.000e+00   1.985e+00   9.851e-01
+Anhydrite        -0.07    -4.63     -4.56    1.000e+00           0  -1.000e+00
+Gypsum            0.00    -4.63     -4.63    1.000e+00   1.985e+00   9.853e-01
 
 -----------------------------Solution composition------------------------------
 
 	Elements           Molality       Moles
 
-	Ca                1.544e-02   1.489e-02
-	S                 1.544e-02   1.489e-02
+	Ca                1.529e-02   1.475e-02
+	S                 1.529e-02   1.475e-02
 
 ----------------------------Description of solution----------------------------
 
-                                       pH  =   6.874      Charge balance
-                                       pe  =   9.754      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  40°C)  = 3392
-                          Density (g/cm³)  =   0.99421
-                               Volume (L)  =   0.97216
-                        Viscosity (mPa s)  =   0.65919
+                                       pH  =   6.871      Charge balance
+                                       pe  =   9.728      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm,  40°C)  = 3078
+                          Density (g/cm³)  =   0.99424
+                               Volume (L)  =   0.97210
+                        Viscosity (mPa s)  =   0.65951
                         Activity of water  =   1.000
-                 Ionic strength (mol/kgw)  =   4.187e-02
+                 Ionic strength (mol/kgw)  =   3.986e-02
                        Mass of water (kg)  =   9.645e-01
                  Total alkalinity (eq/kg)  =   1.261e-09
                          Temperature (°C)  =  40.00
-                  Electrical balance (eq)  =  -1.214e-09
+                  Electrical balance (eq)  =  -1.216e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  17
-                                  Total H  = 1.070720e+02
-                                  Total O  = 5.359555e+01
+                               Iterations  =  19
+                                  Total H  = 1.070714e+02
+                                  Total O  = 5.359469e+01
 
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
    Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
-   OH-             2.671e-07   2.188e-07    -6.573    -6.660    -0.087     -3.55
-   H+              1.559e-07   1.338e-07    -6.807    -6.874    -0.067      0.00
+   OH-             2.643e-07   2.173e-07    -6.578    -6.663    -0.085     -3.56
+   H+              1.567e-07   1.347e-07    -6.805    -6.871    -0.066      0.00
    H2O             5.551e+01   9.996e-01     1.744    -0.000     0.000     18.16
-Ca            1.544e-02
-   Ca+2            1.047e-02   5.085e-03    -1.980    -2.294    -0.314    -17.57
-   CaSO4           4.969e-03   5.017e-03    -2.304    -2.300     0.004      7.96
-   CaOH+           7.624e-09   6.306e-09    -8.118    -8.200    -0.082     (0)  
-   CaHSO4+         6.773e-09   5.602e-09    -8.169    -8.252    -0.082     (0)  
-H(0)          6.742e-37
-   H2              3.371e-37   3.404e-37   -36.472   -36.468     0.004     28.59
-O(0)          2.894e-15
-   O2              1.447e-15   1.461e-15   -14.840   -14.835     0.004     31.40
+Ca            1.529e-02
+   Ca+2            9.964e-03   4.902e-03    -2.002    -2.310    -0.308    -17.58
+   CaSO4           5.324e-03   5.346e-03    -2.274    -2.272     0.002      8.51
+   CaOH+           7.275e-09   6.038e-09    -8.138    -8.219    -0.081     (0)  
+   CaHSO4+         6.323e-09   5.248e-09    -8.199    -8.280    -0.081     (0)  
+H(0)          7.728e-37
+   H2              3.864e-37   3.900e-37   -36.413   -36.409     0.004     28.59
+O(0)          2.879e-15
+   O2              1.440e-15   1.453e-15   -14.842   -14.838     0.004     31.40
 S(-2)         0.000e+00
-   HS-             0.000e+00   0.000e+00  -110.575  -110.662    -0.087     21.23
-   H2S             0.000e+00   0.000e+00  -110.767  -110.763     0.004     39.35
-   S-2             0.000e+00   0.000e+00  -115.961  -116.281    -0.320     (0)  
-   (H2S)2          0.000e+00   0.000e+00  -222.662  -222.658     0.004     29.37
-S(6)          1.544e-02
-   SO4-2           1.047e-02   4.985e-03    -1.980    -2.302    -0.322     22.30
-   CaSO4           4.969e-03   5.017e-03    -2.304    -2.300     0.004      7.96
-   HSO4-           1.108e-07   9.163e-08    -6.956    -7.038    -0.082     41.19
-   CaHSO4+         6.773e-09   5.602e-09    -8.169    -8.252    -0.082     (0)  
+   HS-             0.000e+00   0.000e+00  -110.353  -110.438    -0.085     21.23
+   H2S             0.000e+00   0.000e+00  -110.540  -110.536     0.004     39.35
+   S-2             0.000e+00   0.000e+00  -115.746  -116.061    -0.315     (0)  
+   (H2S)2          0.000e+00   0.000e+00  -222.208  -222.204     0.004     29.37
+S(6)          1.529e-02
+   SO4-2           9.964e-03   4.811e-03    -2.002    -2.318    -0.316     16.27
+   CaSO4           5.324e-03   5.346e-03    -2.274    -2.272     0.002      8.51
+   HSO4-           1.073e-07   8.904e-08    -6.969    -7.050    -0.081     41.19
+   CaHSO4+         6.323e-09   5.248e-09    -8.199    -8.280    -0.081     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(313 K,   1 atm)
 
-  Anhydrite        -0.14     -4.60   -4.45  CaSO4
-  Gypsum            0.00     -4.60   -4.60  CaSO4:2H2O
-  H2(g)           -33.34    -36.47   -3.13  H2
+  Anhydrite        -0.07     -4.63   -4.56  CaSO4
+  Gypsum            0.00     -4.63   -4.63  CaSO4:2H2O
+  H2(g)           -33.28    -36.41   -3.13  H2
   H2O(g)           -1.14     -0.00    1.14  H2O
-  H2S(g)         -109.62   -117.54   -7.92  H2S
+  H2S(g)         -109.39   -117.31   -7.92  H2S
   O2(g)           -11.85    -14.84   -2.98  O2
-  Sulfur          -82.05    -77.51    4.55  S
+  Sulfur          -81.89    -77.34    4.55  S
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -1452,74 +1452,74 @@ Using temperature 1.
                                                       Moles in assemblage
 Phase               SI  log IAP  log K(T, P)   Initial       Final       Delta
 
-Anhydrite        -0.13    -4.60     -4.46    1.000e+00           0  -1.000e+00
-Gypsum            0.00    -4.60     -4.60    1.000e+00   1.985e+00   9.851e-01
+Anhydrite        -0.06    -4.63     -4.58    1.000e+00           0  -1.000e+00
+Gypsum            0.00    -4.63     -4.63    1.000e+00   1.985e+00   9.853e-01
 
 -----------------------------Solution composition------------------------------
 
 	Elements           Molality       Moles
 
-	Ca                1.544e-02   1.489e-02
-	S                 1.544e-02   1.489e-02
+	Ca                1.529e-02   1.475e-02
+	S                 1.529e-02   1.475e-02
 
 ----------------------------Description of solution----------------------------
 
-                                       pH  =   6.862      Charge balance
-                                       pe  =   9.691      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  41°C)  = 3452
-                          Density (g/cm³)  =   0.99382
-                               Volume (L)  =   0.97254
-                        Viscosity (mPa s)  =   0.64699
+                                       pH  =   6.858      Charge balance
+                                       pe  =   9.664      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm,  41°C)  = 3109
+                          Density (g/cm³)  =   0.99386
+                               Volume (L)  =   0.97248
+                        Viscosity (mPa s)  =   0.64728
                         Activity of water  =   1.000
-                 Ionic strength (mol/kgw)  =   4.182e-02
+                 Ionic strength (mol/kgw)  =   3.952e-02
                        Mass of water (kg)  =   9.645e-01
                  Total alkalinity (eq/kg)  =   1.261e-09
                          Temperature (°C)  =  41.00
-                  Electrical balance (eq)  =  -1.213e-09
+                  Electrical balance (eq)  =  -1.216e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  15
-                                  Total H  = 1.070720e+02
-                                  Total O  = 5.359556e+01
+                               Iterations  =  22
+                                  Total H  = 1.070714e+02
+                                  Total O  = 5.359471e+01
 
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
    Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
-   OH-             2.776e-07   2.273e-07    -6.557    -6.643    -0.087     -3.55
-   H+              1.603e-07   1.374e-07    -6.795    -6.862    -0.067      0.00
+   OH-             2.741e-07   2.255e-07    -6.562    -6.647    -0.085     -3.56
+   H+              1.611e-07   1.386e-07    -6.793    -6.858    -0.066      0.00
    H2O             5.551e+01   9.996e-01     1.744    -0.000     0.000     18.16
-Ca            1.544e-02
-   Ca+2            1.046e-02   5.074e-03    -1.981    -2.295    -0.314    -17.57
-   CaSO4           4.982e-03   5.030e-03    -2.303    -2.298     0.004      7.99
-   CaOH+           7.407e-09   6.124e-09    -8.130    -8.213    -0.083     (0)  
-   CaHSO4+         7.102e-09   5.872e-09    -8.149    -8.231    -0.083     (0)  
-H(0)          9.453e-37
-   H2              4.727e-37   4.772e-37   -36.325   -36.321     0.004     28.59
-O(0)          2.881e-15
-   O2              1.441e-15   1.455e-15   -14.841   -14.837     0.004     31.46
+Ca            1.529e-02
+   Ca+2            9.879e-03   4.865e-03    -2.005    -2.313    -0.308    -17.58
+   CaSO4           5.412e-03   5.434e-03    -2.267    -2.265     0.002      8.58
+   CaOH+           7.016e-09   5.824e-09    -8.154    -8.235    -0.081     (0)  
+   CaHSO4+         6.563e-09   5.448e-09    -8.183    -8.264    -0.081     (0)  
+H(0)          1.088e-36
+   H2              5.438e-37   5.487e-37   -36.265   -36.261     0.004     28.59
+O(0)          2.872e-15
+   O2              1.436e-15   1.449e-15   -14.843   -14.839     0.004     31.46
 S(-2)         0.000e+00
-   HS-             0.000e+00   0.000e+00  -110.095  -110.182    -0.087     21.25
-   H2S             0.000e+00   0.000e+00  -110.285  -110.280     0.004     39.52
-   S-2             0.000e+00   0.000e+00  -115.465  -115.786    -0.321     (0)  
-   (H2S)2          0.000e+00   0.000e+00  -221.689  -221.685     0.004     29.31
-S(6)          1.544e-02
-   SO4-2           1.046e-02   4.975e-03    -1.981    -2.303    -0.323     22.33
-   CaSO4           4.982e-03   5.030e-03    -2.303    -2.298     0.004      7.99
-   HSO4-           1.164e-07   9.626e-08    -6.934    -7.017    -0.083     41.22
-   CaHSO4+         7.102e-09   5.872e-09    -8.149    -8.231    -0.083     (0)  
+   HS-             0.000e+00   0.000e+00  -109.869  -109.954    -0.085     21.24
+   H2S             0.000e+00   0.000e+00  -110.053  -110.049     0.004     39.52
+   S-2             0.000e+00   0.000e+00  -115.247  -115.562    -0.314     (0)  
+   (H2S)2          0.000e+00   0.000e+00  -221.225  -221.221     0.004     29.31
+S(6)          1.529e-02
+   SO4-2           9.879e-03   4.775e-03    -2.005    -2.321    -0.316     16.32
+   CaSO4           5.412e-03   5.434e-03    -2.267    -2.265     0.002      8.58
+   HSO4-           1.122e-07   9.314e-08    -6.950    -7.031    -0.081     41.22
+   CaHSO4+         6.563e-09   5.448e-09    -8.183    -8.264    -0.081     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(314 K,   1 atm)
 
-  Anhydrite        -0.13     -4.60   -4.46  CaSO4
-  Gypsum            0.00     -4.60   -4.60  CaSO4:2H2O
-  H2(g)           -33.19    -36.32   -3.13  H2
+  Anhydrite        -0.06     -4.63   -4.58  CaSO4
+  Gypsum            0.00     -4.63   -4.63  CaSO4:2H2O
+  H2(g)           -33.13    -36.26   -3.13  H2
   H2O(g)           -1.12     -0.00    1.12  H2O
-  H2S(g)         -109.13   -117.04   -7.92  H2S
+  H2S(g)         -108.90   -116.81   -7.92  H2S
   O2(g)           -11.85    -14.84   -2.99  O2
-  Sulfur          -81.70    -77.17    4.53  S
+  Sulfur          -81.53    -77.00    4.53  S
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -1535,74 +1535,74 @@ Using temperature 1.
                                                       Moles in assemblage
 Phase               SI  log IAP  log K(T, P)   Initial       Final       Delta
 
-Anhydrite        -0.12    -4.60     -4.48    1.000e+00           0  -1.000e+00
-Gypsum            0.00    -4.60     -4.60    1.000e+00   1.985e+00   9.851e-01
+Anhydrite        -0.05    -4.64     -4.59    1.000e+00           0  -1.000e+00
+Gypsum            0.00    -4.64     -4.64    1.000e+00   1.985e+00   9.853e-01
 
 -----------------------------Solution composition------------------------------
 
 	Elements           Molality       Moles
 
-	Ca                1.544e-02   1.489e-02
-	S                 1.544e-02   1.489e-02
+	Ca                1.529e-02   1.475e-02
+	S                 1.529e-02   1.475e-02
 
 ----------------------------Description of solution----------------------------
 
-                                       pH  =   6.850      Charge balance
-                                       pe  =   9.628      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  42°C)  = 3511
-                          Density (g/cm³)  =   0.99343
-                               Volume (L)  =   0.97293
-                        Viscosity (mPa s)  =   0.63516
+                                       pH  =   6.846      Charge balance
+                                       pe  =   9.600      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm,  42°C)  = 3139
+                          Density (g/cm³)  =   0.99346
+                               Volume (L)  =   0.97287
+                        Viscosity (mPa s)  =   0.63541
                         Activity of water  =   1.000
-                 Ionic strength (mol/kgw)  =   4.177e-02
+                 Ionic strength (mol/kgw)  =   3.917e-02
                        Mass of water (kg)  =   9.645e-01
                  Total alkalinity (eq/kg)  =   1.261e-09
                          Temperature (°C)  =  42.00
-                  Electrical balance (eq)  =  -1.214e-09
+                  Electrical balance (eq)  =  -1.216e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  15
-                                  Total H  = 1.070720e+02
-                                  Total O  = 5.359555e+01
+                               Iterations  =  18
+                                  Total H  = 1.070714e+02
+                                  Total O  = 5.359471e+01
 
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
    Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
-   OH-             2.884e-07   2.361e-07    -6.540    -6.627    -0.087     -3.54
-   H+              1.646e-07   1.412e-07    -6.783    -6.850    -0.067      0.00
+   OH-             2.843e-07   2.339e-07    -6.546    -6.631    -0.085     -3.55
+   H+              1.657e-07   1.425e-07    -6.781    -6.846    -0.065      0.00
    H2O             5.551e+01   9.996e-01     1.744    -0.000     0.000     18.17
-Ca            1.544e-02
-   Ca+2            1.044e-02   5.063e-03    -1.981    -2.296    -0.314    -17.57
-   CaSO4           4.993e-03   5.042e-03    -2.302    -2.297     0.004      8.01
-   CaHSO4+         7.443e-09   6.153e-09    -8.128    -8.211    -0.083     (0)  
-   CaOH+           7.197e-09   5.949e-09    -8.143    -8.226    -0.083     (0)  
-H(0)          1.318e-36
-   H2              6.588e-37   6.652e-37   -36.181   -36.177     0.004     28.59
-O(0)          2.890e-15
-   O2              1.445e-15   1.459e-15   -14.840   -14.836     0.004     31.51
+Ca            1.529e-02
+   Ca+2            9.792e-03   4.827e-03    -2.009    -2.316    -0.307    -17.59
+   CaSO4           5.500e-03   5.522e-03    -2.260    -2.258     0.002      8.64
+   CaHSO4+         6.807e-09   5.652e-09    -8.167    -8.248    -0.081     (0)  
+   CaOH+           6.767e-09   5.619e-09    -8.170    -8.250    -0.081     (0)  
+H(0)          1.533e-36
+   H2              7.665e-37   7.735e-37   -36.115   -36.112     0.004     28.59
+O(0)          2.840e-15
+   O2              1.420e-15   1.433e-15   -14.848   -14.844     0.004     31.51
 S(-2)         0.000e+00
-   HS-             0.000e+00   0.000e+00  -109.625  -109.712    -0.087     21.26
-   H2S             0.000e+00   0.000e+00  -109.812  -109.808     0.004     39.69
-   S-2             0.000e+00   0.000e+00  -114.980  -115.301    -0.321     (0)  
-   (H2S)2          0.000e+00   0.000e+00  -220.735  -220.731     0.004     29.26
-S(6)          1.544e-02
-   SO4-2           1.044e-02   4.964e-03    -1.981    -2.304    -0.323     22.35
-   CaSO4           4.993e-03   5.042e-03    -2.302    -2.297     0.004      8.01
-   HSO4-           1.223e-07   1.011e-07    -6.913    -6.995    -0.083     41.26
-   CaHSO4+         7.443e-09   6.153e-09    -8.128    -8.211    -0.083     (0)  
+   HS-             0.000e+00   0.000e+00  -109.381  -109.466    -0.085     21.26
+   H2S             0.000e+00   0.000e+00  -109.562  -109.558     0.004     39.69
+   S-2             0.000e+00   0.000e+00  -114.745  -115.059    -0.314     (0)  
+   (H2S)2          0.000e+00   0.000e+00  -220.235  -220.231     0.004     29.26
+S(6)          1.529e-02
+   SO4-2           9.792e-03   4.738e-03    -2.009    -2.324    -0.315     16.36
+   CaSO4           5.500e-03   5.522e-03    -2.260    -2.258     0.002      8.64
+   HSO4-           1.173e-07   9.741e-08    -6.931    -7.011    -0.081     41.25
+   CaHSO4+         6.807e-09   5.652e-09    -8.167    -8.248    -0.081     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(315 K,   1 atm)
 
-  Anhydrite        -0.12     -4.60   -4.48  CaSO4
-  Gypsum            0.00     -4.60   -4.60  CaSO4:2H2O
-  H2(g)           -33.05    -36.18   -3.13  H2
+  Anhydrite        -0.05     -4.64   -4.59  CaSO4
+  Gypsum            0.00     -4.64   -4.64  CaSO4:2H2O
+  H2(g)           -32.98    -36.11   -3.13  H2
   H2O(g)           -1.09     -0.00    1.09  H2O
-  H2S(g)         -108.65   -116.56   -7.92  H2S
-  O2(g)           -11.84    -14.84   -2.99  O2
-  Sulfur          -81.36    -76.85    4.51  S
+  H2S(g)         -108.40   -116.31   -7.92  H2S
+  O2(g)           -11.85    -14.84   -2.99  O2
+  Sulfur          -81.17    -76.67    4.51  S
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -1618,74 +1618,74 @@ Using temperature 1.
                                                       Moles in assemblage
 Phase               SI  log IAP  log K(T, P)   Initial       Final       Delta
 
-Anhydrite        -0.11    -4.60     -4.49    1.000e+00           0  -1.000e+00
-Gypsum            0.00    -4.60     -4.60    1.000e+00   1.985e+00   9.851e-01
+Anhydrite        -0.04    -4.65     -4.61    1.000e+00           0  -1.000e+00
+Gypsum            0.00    -4.65     -4.65    1.000e+00   1.985e+00   9.853e-01
 
 -----------------------------Solution composition------------------------------
 
 	Elements           Molality       Moles
 
-	Ca                1.543e-02   1.488e-02
-	S                 1.543e-02   1.488e-02
+	Ca                1.529e-02   1.475e-02
+	S                 1.529e-02   1.475e-02
 
 ----------------------------Description of solution----------------------------
 
-                                       pH  =   6.839      Charge balance
-                                       pe  =   9.566      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  43°C)  = 3569
-                          Density (g/cm³)  =   0.99302
-                               Volume (L)  =   0.97332
-                        Viscosity (mPa s)  =   0.62367
+                                       pH  =   6.834      Charge balance
+                                       pe  =   9.539      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm,  43°C)  = 3168
+                          Density (g/cm³)  =   0.99306
+                               Volume (L)  =   0.97326
+                        Viscosity (mPa s)  =   0.62389
                         Activity of water  =   1.000
-                 Ionic strength (mol/kgw)  =   4.171e-02
+                 Ionic strength (mol/kgw)  =   3.882e-02
                        Mass of water (kg)  =   9.645e-01
                  Total alkalinity (eq/kg)  =   1.261e-09
                          Temperature (°C)  =  43.00
-                  Electrical balance (eq)  =  -1.214e-09
+                  Electrical balance (eq)  =  -1.216e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  15
-                                  Total H  = 1.070720e+02
-                                  Total O  = 5.359552e+01
+                               Iterations  =  19
+                                  Total H  = 1.070714e+02
+                                  Total O  = 5.359470e+01
 
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
    Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
-   OH-             2.996e-07   2.452e-07    -6.523    -6.611    -0.087     -3.54
-   H+              1.691e-07   1.450e-07    -6.772    -6.839    -0.067      0.00
+   OH-             2.947e-07   2.426e-07    -6.531    -6.615    -0.085     -3.55
+   H+              1.703e-07   1.465e-07    -6.769    -6.834    -0.065      0.00
    H2O             5.551e+01   9.996e-01     1.744    -0.000     0.000     18.18
-Ca            1.543e-02
-   Ca+2            1.043e-02   5.051e-03    -1.982    -2.297    -0.315    -17.57
-   CaSO4           5.003e-03   5.052e-03    -2.301    -2.297     0.004      8.04
-   CaHSO4+         7.798e-09   6.445e-09    -8.108    -8.191    -0.083     (0)  
-   CaOH+           6.994e-09   5.780e-09    -8.155    -8.238    -0.083     (0)  
-H(0)          1.840e-36
-   H2              9.199e-37   9.288e-37   -36.036   -36.032     0.004     28.59
-O(0)          2.877e-15
-   O2              1.439e-15   1.452e-15   -14.842   -14.838     0.004     31.57
+Ca            1.529e-02
+   Ca+2            9.704e-03   4.788e-03    -2.013    -2.320    -0.307    -17.59
+   CaSO4           5.587e-03   5.609e-03    -2.253    -2.251     0.002      8.71
+   CaHSO4+         7.058e-09   5.862e-09    -8.151    -8.232    -0.081     (0)  
+   CaOH+           6.528e-09   5.422e-09    -8.185    -8.266    -0.081     (0)  
+H(0)          2.125e-36
+   H2              1.063e-36   1.072e-36   -35.974   -35.970     0.004     28.59
+O(0)          2.889e-15
+   O2              1.445e-15   1.458e-15   -14.840   -14.836     0.004     31.57
 S(-2)         0.000e+00
-   HS-             0.000e+00   0.000e+00  -109.151  -109.238    -0.087     21.28
-   H2S             0.000e+00   0.000e+00  -109.336  -109.332     0.004     39.86
-   S-2             0.000e+00   0.000e+00  -114.490  -114.812    -0.322     (0)  
-   (H2S)2          0.000e+00   0.000e+00  -219.774  -219.770     0.004     29.20
-S(6)          1.543e-02
-   SO4-2           1.043e-02   4.952e-03    -1.982    -2.305    -0.323     22.38
-   CaSO4           5.003e-03   5.052e-03    -2.301    -2.297     0.004      8.04
-   HSO4-           1.284e-07   1.061e-07    -6.891    -6.974    -0.083     41.29
-   CaHSO4+         7.798e-09   6.445e-09    -8.108    -8.191    -0.083     (0)  
+   HS-             0.000e+00   0.000e+00  -108.922  -109.006    -0.085     21.27
+   H2S             0.000e+00   0.000e+00  -109.099  -109.096     0.004     39.86
+   S-2             0.000e+00   0.000e+00  -114.272  -114.585    -0.313     (0)  
+   (H2S)2          0.000e+00   0.000e+00  -219.302  -219.298     0.004     29.20
+S(6)          1.529e-02
+   SO4-2           9.704e-03   4.701e-03    -2.013    -2.328    -0.315     16.40
+   CaSO4           5.587e-03   5.609e-03    -2.253    -2.251     0.002      8.71
+   HSO4-           1.226e-07   1.018e-07    -6.911    -6.992    -0.081     41.28
+   CaHSO4+         7.058e-09   5.862e-09    -8.151    -8.232    -0.081     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(316 K,   1 atm)
 
-  Anhydrite        -0.11     -4.60   -4.49  CaSO4
-  Gypsum            0.00     -4.60   -4.60  CaSO4:2H2O
-  H2(g)           -32.90    -36.03   -3.13  H2
+  Anhydrite        -0.04     -4.65   -4.61  CaSO4
+  Gypsum            0.00     -4.65   -4.65  CaSO4:2H2O
+  H2(g)           -32.84    -35.97   -3.13  H2
   H2O(g)           -1.07     -0.00    1.07  H2O
-  H2S(g)         -108.16   -116.08   -7.92  H2S
+  H2S(g)         -107.93   -115.84   -7.92  H2S
   O2(g)           -11.84    -14.84   -3.00  O2
-  Sulfur          -81.01    -76.52    4.49  S
+  Sulfur          -80.83    -76.35    4.49  S
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -1701,74 +1701,74 @@ Using temperature 1.
                                                       Moles in assemblage
 Phase               SI  log IAP  log K(T, P)   Initial       Final       Delta
 
-Anhydrite        -0.10    -4.60     -4.50    1.000e+00           0  -1.000e+00
-Gypsum            0.00    -4.60     -4.60    1.000e+00   1.985e+00   9.851e-01
+Anhydrite        -0.03    -4.65     -4.63    1.000e+00           0  -1.000e+00
+Gypsum            0.00    -4.66     -4.66    1.000e+00   1.985e+00   9.853e-01
 
 -----------------------------Solution composition------------------------------
 
 	Elements           Molality       Moles
 
-	Ca                1.542e-02   1.488e-02
-	S                 1.542e-02   1.488e-02
+	Ca                1.529e-02   1.474e-02
+	S                 1.529e-02   1.474e-02
 
 ----------------------------Description of solution----------------------------
 
-                                       pH  =   6.827      Charge balance
-                                       pe  =   9.503      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  44°C)  = 3628
-                          Density (g/cm³)  =   0.99261
-                               Volume (L)  =   0.97372
-                        Viscosity (mPa s)  =   0.61252
+                                       pH  =   6.822      Charge balance
+                                       pe  =   9.475      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm,  44°C)  = 3195
+                          Density (g/cm³)  =   0.99265
+                               Volume (L)  =   0.97367
+                        Viscosity (mPa s)  =   0.61271
                         Activity of water  =   1.000
-                 Ionic strength (mol/kgw)  =   4.165e-02
+                 Ionic strength (mol/kgw)  =   3.846e-02
                        Mass of water (kg)  =   9.645e-01
                  Total alkalinity (eq/kg)  =   1.261e-09
                          Temperature (°C)  =  44.00
-                  Electrical balance (eq)  =  -1.215e-09
+                  Electrical balance (eq)  =  -1.216e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  15
-                                  Total H  = 1.070719e+02
-                                  Total O  = 5.359548e+01
+                               Iterations  =  18
+                                  Total H  = 1.070714e+02
+                                  Total O  = 5.359468e+01
 
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
    Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
-   OH-             3.111e-07   2.545e-07    -6.507    -6.594    -0.087     -3.53
-   H+              1.736e-07   1.488e-07    -6.760    -6.827    -0.067      0.00
+   OH-             3.054e-07   2.515e-07    -6.515    -6.600    -0.084     -3.55
+   H+              1.750e-07   1.506e-07    -6.757    -6.822    -0.065      0.00
    H2O             5.551e+01   9.996e-01     1.744    -0.000     0.000     18.19
-Ca            1.542e-02
-   Ca+2            1.041e-02   5.038e-03    -1.982    -2.298    -0.315    -17.57
-   CaSO4           5.012e-03   5.060e-03    -2.300    -2.296     0.004      8.06
-   CaHSO4+         8.167e-09   6.747e-09    -8.088    -8.171    -0.083     (0)  
-   CaOH+           6.799e-09   5.617e-09    -8.168    -8.250    -0.083     (0)  
-H(0)          2.560e-36
-   H2              1.280e-36   1.292e-36   -35.893   -35.889     0.004     28.59
-O(0)          2.872e-15
-   O2              1.436e-15   1.450e-15   -14.843   -14.839     0.004     31.62
+Ca            1.529e-02
+   Ca+2            9.614e-03   4.749e-03    -2.017    -2.323    -0.306    -17.60
+   CaSO4           5.672e-03   5.695e-03    -2.246    -2.245     0.002      8.78
+   CaHSO4+         7.314e-09   6.076e-09    -8.136    -8.216    -0.081     (0)  
+   CaOH+           6.297e-09   5.232e-09    -8.201    -8.281    -0.081     (0)  
+H(0)          2.988e-36
+   H2              1.494e-36   1.507e-36   -35.826   -35.822     0.004     28.59
+O(0)          2.843e-15
+   O2              1.422e-15   1.434e-15   -14.847   -14.843     0.004     31.62
 S(-2)         0.000e+00
-   HS-             0.000e+00   0.000e+00  -108.682  -108.769    -0.087     21.29
-   H2S             0.000e+00   0.000e+00  -108.865  -108.861     0.004     40.02
-   S-2             0.000e+00   0.000e+00  -114.006  -114.329    -0.322     (0)  
-   (H2S)2          0.000e+00   0.000e+00  -218.824  -218.820     0.004     29.14
-S(6)          1.542e-02
-   SO4-2           1.041e-02   4.940e-03    -1.982    -2.306    -0.324     22.39
-   CaSO4           5.012e-03   5.060e-03    -2.300    -2.296     0.004      8.06
-   HSO4-           1.348e-07   1.114e-07    -6.870    -6.953    -0.083     41.32
-   CaHSO4+         8.167e-09   6.747e-09    -8.088    -8.171    -0.083     (0)  
+   HS-             0.000e+00   0.000e+00  -108.437  -108.522    -0.084     21.28
+   H2S             0.000e+00   0.000e+00  -108.612  -108.608     0.004     40.02
+   S-2             0.000e+00   0.000e+00  -113.774  -114.086    -0.313     (0)  
+   (H2S)2          0.000e+00   0.000e+00  -218.319  -218.315     0.004     29.14
+S(6)          1.529e-02
+   SO4-2           9.614e-03   4.663e-03    -2.017    -2.331    -0.314     16.44
+   CaSO4           5.672e-03   5.695e-03    -2.246    -2.245     0.002      8.78
+   HSO4-           1.281e-07   1.064e-07    -6.892    -6.973    -0.081     41.31
+   CaHSO4+         7.314e-09   6.076e-09    -8.136    -8.216    -0.081     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(317 K,   1 atm)
 
-  Anhydrite        -0.10     -4.60   -4.50  CaSO4
-  Gypsum            0.00     -4.60   -4.60  CaSO4:2H2O
-  H2(g)           -32.76    -35.89   -3.13  H2
+  Anhydrite        -0.03     -4.65   -4.63  CaSO4
+  Gypsum            0.00     -4.66   -4.66  CaSO4:2H2O
+  H2(g)           -32.69    -35.82   -3.13  H2
   H2O(g)           -1.05     -0.00    1.05  H2O
-  H2S(g)         -107.68   -115.60   -7.91  H2S
-  O2(g)           -11.83    -14.84   -3.00  O2
-  Sulfur          -80.66    -76.20    4.46  S
+  H2S(g)         -107.43   -115.34   -7.91  H2S
+  O2(g)           -11.84    -14.84   -3.00  O2
+  Sulfur          -80.48    -76.01    4.46  S
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -1784,74 +1784,74 @@ Using temperature 1.
                                                       Moles in assemblage
 Phase               SI  log IAP  log K(T, P)   Initial       Final       Delta
 
-Anhydrite        -0.09    -4.61     -4.51    1.000e+00           0  -1.000e+00
-Gypsum            0.00    -4.61     -4.61    1.000e+00   1.985e+00   9.851e-01
+Anhydrite        -0.02    -4.66     -4.64    1.000e+00           0  -1.000e+00
+Gypsum            0.00    -4.66     -4.66    1.000e+00   1.985e+00   9.853e-01
 
 -----------------------------Solution composition------------------------------
 
 	Elements           Molality       Moles
 
-	Ca                1.541e-02   1.487e-02
-	S                 1.541e-02   1.487e-02
+	Ca                1.528e-02   1.474e-02
+	S                 1.528e-02   1.474e-02
 
 ----------------------------Description of solution----------------------------
 
-                                       pH  =   6.816      Charge balance
-                                       pe  =   9.442      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  45°C)  = 3686
-                          Density (g/cm³)  =   0.99220
-                               Volume (L)  =   0.97413
-                        Viscosity (mPa s)  =   0.60169
+                                       pH  =   6.810      Charge balance
+                                       pe  =  -1.694      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm,  45°C)  = 3222
+                          Density (g/cm³)  =   0.99223
+                               Volume (L)  =   0.97408
+                        Viscosity (mPa s)  =   0.60185
                         Activity of water  =   1.000
-                 Ionic strength (mol/kgw)  =   4.158e-02
+                 Ionic strength (mol/kgw)  =   3.809e-02
                        Mass of water (kg)  =   9.645e-01
                  Total alkalinity (eq/kg)  =   1.261e-09
                          Temperature (°C)  =  45.00
-                  Electrical balance (eq)  =  -1.216e-09
+                  Electrical balance (eq)  =  -1.217e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  20
-                                  Total H  = 1.070719e+02
-                                  Total O  = 5.359542e+01
+                               Iterations  =  52
+                                  Total H  = 1.070714e+02
+                                  Total O  = 5.359464e+01
 
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
    Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
-   OH-             3.229e-07   2.641e-07    -6.491    -6.578    -0.087     -3.53
-   H+              1.782e-07   1.527e-07    -6.749    -6.816    -0.067      0.00
+   OH-             3.164e-07   2.606e-07    -6.500    -6.584    -0.084     -3.55
+   H+              1.798e-07   1.547e-07    -6.745    -6.810    -0.065      0.00
    H2O             5.551e+01   9.996e-01     1.744    -0.000     0.000     18.19
-Ca            1.541e-02
-   Ca+2            1.040e-02   5.025e-03    -1.983    -2.299    -0.316    -17.58
-   CaSO4           5.019e-03   5.068e-03    -2.299    -2.295     0.004      8.08
-   CaHSO4+         8.549e-09   7.061e-09    -8.068    -8.151    -0.083     (0)  
-   CaOH+           6.610e-09   5.460e-09    -8.180    -8.263    -0.083     (0)  
-H(0)          3.538e-36
-   H2              1.769e-36   1.786e-36   -35.752   -35.748     0.004     28.59
-O(0)          2.893e-15
-   O2              1.447e-15   1.461e-15   -14.840   -14.835     0.004     31.67
-S(-2)         0.000e+00
-   HS-             0.000e+00   0.000e+00  -108.225  -108.312    -0.087     21.30
-   H2S             0.000e+00   0.000e+00  -108.405  -108.401     0.004     40.17
-   S-2             0.000e+00   0.000e+00  -113.534  -113.856    -0.323     (0)  
-   (H2S)2          0.000e+00   0.000e+00  -217.897  -217.893     0.004     29.09
-S(6)          1.541e-02
-   SO4-2           1.040e-02   4.927e-03    -1.983    -2.307    -0.324     22.41
-   CaSO4           5.019e-03   5.068e-03    -2.299    -2.295     0.004      8.08
-   HSO4-           1.415e-07   1.169e-07    -6.849    -6.932    -0.083     41.35
-   CaHSO4+         8.549e-09   7.061e-09    -8.068    -8.151    -0.083     (0)  
+Ca            1.528e-02
+   Ca+2            9.523e-03   4.709e-03    -2.021    -2.327    -0.306    -17.60
+   CaSO4           5.757e-03   5.779e-03    -2.240    -2.238     0.002      8.84
+   CaHSO4+         7.575e-09   6.295e-09    -8.121    -8.201    -0.080     (0)  
+   CaOH+           6.075e-09   5.049e-09    -8.216    -8.297    -0.080     (0)  
+H(0)          6.798e-14
+   H2              3.399e-14   3.429e-14   -13.469   -13.465     0.004     28.59
+O(0)          0.000e+00
+   O2              0.000e+00   0.000e+00   -59.274   -59.270     0.004     31.67
+S(-2)         1.280e-19
+   HS-             7.643e-20   6.296e-20   -19.117   -19.201    -0.084     21.29
+   H2S             5.156e-20   5.202e-20   -19.288   -19.284     0.004     40.17
+   S-2             3.640e-25   1.774e-25   -24.439   -24.751    -0.312     (0)  
+   (H2S)2          2.174e-40   2.193e-40   -39.663   -39.659     0.004     29.09
+S(6)          1.528e-02
+   SO4-2           9.523e-03   4.625e-03    -2.021    -2.335    -0.314     16.47
+   CaSO4           5.757e-03   5.779e-03    -2.240    -2.238     0.002      8.84
+   HSO4-           1.338e-07   1.112e-07    -6.874    -6.954    -0.080     41.34
+   CaHSO4+         7.575e-09   6.295e-09    -8.121    -8.201    -0.080     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(318 K,   1 atm)
 
-  Anhydrite        -0.09     -4.61   -4.51  CaSO4
-  Gypsum            0.00     -4.61   -4.61  CaSO4:2H2O
-  H2(g)           -32.62    -35.75   -3.13  H2
+  Anhydrite        -0.02     -4.66   -4.64  CaSO4
+  Gypsum            0.00     -4.66   -4.66  CaSO4:2H2O
+  H2(g)           -10.33    -13.46   -3.13  H2
   H2O(g)           -1.03     -0.00    1.03  H2O
-  H2S(g)         -107.21   -115.13   -7.91  H2S
-  O2(g)           -11.83    -14.84   -3.01  O2
-  Sulfur          -80.33    -75.88    4.44  S
+  H2S(g)          -18.10    -26.01   -7.91  H2S
+  O2(g)           -56.26    -59.27   -3.01  O2
+  Sulfur          -13.49     -9.05    4.44  S
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -1867,74 +1867,74 @@ Using temperature 1.
                                                       Moles in assemblage
 Phase               SI  log IAP  log K(T, P)   Initial       Final       Delta
 
-Anhydrite        -0.08    -4.61     -4.53    1.000e+00           0  -1.000e+00
-Gypsum            0.00    -4.61     -4.61    1.000e+00   1.985e+00   9.851e-01
+Anhydrite        -0.01    -4.67     -4.66    1.000e+00           0  -1.000e+00
+Gypsum            0.00    -4.67     -4.67    1.000e+00   1.985e+00   9.853e-01
 
 -----------------------------Solution composition------------------------------
 
 	Elements           Molality       Moles
 
-	Ca                1.540e-02   1.485e-02
-	S                 1.540e-02   1.485e-02
+	Ca                1.527e-02   1.473e-02
+	S                 1.527e-02   1.473e-02
 
 ----------------------------Description of solution----------------------------
 
-                                       pH  =   6.805      Charge balance
-                                       pe  =   9.381      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  46°C)  = 3743
-                          Density (g/cm³)  =   0.99177
-                               Volume (L)  =   0.97454
-                        Viscosity (mPa s)  =   0.59117
+                                       pH  =   6.799      Charge balance
+                                       pe  =   9.353      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm,  46°C)  = 3247
+                          Density (g/cm³)  =   0.99180
+                               Volume (L)  =   0.97449
+                        Viscosity (mPa s)  =   0.59130
                         Activity of water  =   1.000
-                 Ionic strength (mol/kgw)  =   4.151e-02
+                 Ionic strength (mol/kgw)  =   3.772e-02
                        Mass of water (kg)  =   9.645e-01
                  Total alkalinity (eq/kg)  =   1.261e-09
                          Temperature (°C)  =  46.00
-                  Electrical balance (eq)  =  -1.216e-09
+                  Electrical balance (eq)  =  -1.217e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  21
-                                  Total H  = 1.070719e+02
-                                  Total O  = 5.359535e+01
+                               Iterations  =  20
+                                  Total H  = 1.070713e+02
+                                  Total O  = 5.359459e+01
 
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
    Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
-   OH-             3.350e-07   2.740e-07    -6.475    -6.562    -0.087     -3.53
-   H+              1.828e-07   1.566e-07    -6.738    -6.805    -0.067      0.00
+   OH-             3.276e-07   2.700e-07    -6.485    -6.569    -0.084     -3.55
+   H+              1.847e-07   1.589e-07    -6.734    -6.799    -0.065      0.00
    H2O             5.551e+01   9.996e-01     1.744    -0.000     0.000     18.20
-Ca            1.540e-02
-   Ca+2            1.038e-02   5.011e-03    -1.984    -2.300    -0.316    -17.58
-   CaSO4           5.025e-03   5.073e-03    -2.299    -2.295     0.004      8.11
-   CaHSO4+         8.945e-09   7.386e-09    -8.048    -8.132    -0.083     (0)  
-   CaOH+           6.428e-09   5.308e-09    -8.192    -8.275    -0.083     (0)  
-H(0)          4.905e-36
-   H2              2.453e-36   2.476e-36   -35.610   -35.606     0.004     28.59
-O(0)          2.886e-15
-   O2              1.443e-15   1.457e-15   -14.841   -14.837     0.004     31.72
+Ca            1.527e-02
+   Ca+2            9.431e-03   4.669e-03    -2.025    -2.331    -0.305    -17.61
+   CaSO4           5.840e-03   5.863e-03    -2.234    -2.232     0.002      8.90
+   CaHSO4+         7.842e-09   6.519e-09    -8.106    -8.186    -0.080     (0)  
+   CaOH+           5.862e-09   4.873e-09    -8.232    -8.312    -0.080     (0)  
+H(0)          5.737e-36
+   H2              2.868e-36   2.893e-36   -35.542   -35.539     0.004     28.59
+O(0)          2.877e-15
+   O2              1.439e-15   1.451e-15   -14.842   -14.838     0.004     31.72
 S(-2)         0.000e+00
-   HS-             0.000e+00   0.000e+00  -107.762  -107.849    -0.087     21.31
-   H2S             0.000e+00   0.000e+00  -107.939  -107.935     0.004     40.33
-   S-2             0.000e+00   0.000e+00  -113.055  -113.378    -0.323     (0)  
-   (H2S)2          0.000e+00   0.000e+00  -216.958  -216.954     0.004     29.03
-S(6)          1.540e-02
-   SO4-2           1.038e-02   4.914e-03    -1.984    -2.309    -0.325     22.42
-   CaSO4           5.025e-03   5.073e-03    -2.299    -2.295     0.004      8.11
-   HSO4-           1.485e-07   1.226e-07    -6.828    -6.912    -0.083     41.37
-   CaHSO4+         8.945e-09   7.386e-09    -8.048    -8.132    -0.083     (0)  
+   HS-             0.000e+00   0.000e+00  -107.518  -107.602    -0.084     21.30
+   H2S             0.000e+00   0.000e+00  -107.686  -107.682     0.004     40.33
+   S-2             0.000e+00   0.000e+00  -112.826  -113.138    -0.312     (0)  
+   (H2S)2          0.000e+00   0.000e+00  -216.451  -216.447     0.004     29.03
+S(6)          1.527e-02
+   SO4-2           9.431e-03   4.587e-03    -2.025    -2.339    -0.313     16.49
+   CaSO4           5.840e-03   5.863e-03    -2.234    -2.232     0.002      8.90
+   HSO4-           1.397e-07   1.161e-07    -6.855    -6.935    -0.080     41.36
+   CaHSO4+         7.842e-09   6.519e-09    -8.106    -8.186    -0.080     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(319 K,   1 atm)
 
-  Anhydrite        -0.08     -4.61   -4.53  CaSO4
-  Gypsum            0.00     -4.61   -4.61  CaSO4:2H2O
-  H2(g)           -32.47    -35.61   -3.13  H2
+  Anhydrite        -0.01     -4.67   -4.66  CaSO4
+  Gypsum            0.00     -4.67   -4.67  CaSO4:2H2O
+  H2(g)           -32.40    -35.54   -3.13  H2
   H2O(g)           -1.00     -0.00    1.00  H2O
-  H2S(g)         -106.74   -114.65   -7.91  H2S
-  O2(g)           -11.82    -14.84   -3.01  O2
-  Sulfur          -79.99    -75.56    4.42  S
+  H2S(g)         -106.49   -114.40   -7.91  H2S
+  O2(g)           -11.83    -14.84   -3.01  O2
+  Sulfur          -79.80    -75.38    4.42  S
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -1950,74 +1950,74 @@ Using temperature 1.
                                                       Moles in assemblage
 Phase               SI  log IAP  log K(T, P)   Initial       Final       Delta
 
-Anhydrite        -0.07    -4.61     -4.54    1.000e+00           0  -1.000e+00
-Gypsum            0.00    -4.61     -4.61    1.000e+00   1.985e+00   9.852e-01
+Anhydrite         0.00    -4.68     -4.68    1.000e+00   1.984e+00   9.842e-01
+Gypsum           -0.00    -4.68     -4.68    1.000e+00           0  -1.000e+00
 
 -----------------------------Solution composition------------------------------
 
 	Elements           Molality       Moles
 
-	Ca                1.539e-02   1.484e-02
-	S                 1.539e-02   1.484e-02
+	Ca                1.525e-02   1.580e-02
+	S                 1.525e-02   1.580e-02
 
 ----------------------------Description of solution----------------------------
 
-                                       pH  =   6.794      Charge balance
-                                       pe  =   9.319      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  47°C)  = 3800
-                          Density (g/cm³)  =   0.99134
-                               Volume (L)  =   0.97497
-                        Viscosity (mPa s)  =   0.58095
+                                       pH  =   6.787      Charge balance
+                                       pe  =   9.285      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm,  47°C)  = 3269
+                          Density (g/cm³)  =   0.99137
+                               Volume (L)  =   1.04722
+                        Viscosity (mPa s)  =   0.58104
                         Activity of water  =   1.000
-                 Ionic strength (mol/kgw)  =   4.142e-02
-                       Mass of water (kg)  =   9.645e-01
-                 Total alkalinity (eq/kg)  =   1.261e-09
+                 Ionic strength (mol/kgw)  =   3.733e-02
+                       Mass of water (kg)  =   1.036e+00
+                 Total alkalinity (eq/kg)  =   1.174e-09
                          Temperature (°C)  =  47.00
-                  Electrical balance (eq)  =  -1.216e-09
+                  Electrical balance (eq)  =  -1.249e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  19
-                                  Total H  = 1.070718e+02
-                                  Total O  = 5.359526e+01
+                               Iterations  =  14
+                                  Total H  = 1.150124e+02
+                                  Total O  = 5.756941e+01
 
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
    Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
-   OH-             3.476e-07   2.842e-07    -6.459    -6.546    -0.087     -3.53
-   H+              1.875e-07   1.606e-07    -6.727    -6.794    -0.067      0.00
+   OH-             3.391e-07   2.795e-07    -6.470    -6.554    -0.084     -3.55
+   H+              1.897e-07   1.633e-07    -6.722    -6.787    -0.065      0.00
    H2O             5.551e+01   9.996e-01     1.744    -0.000     0.000     18.21
-Ca            1.539e-02
-   Ca+2            1.036e-02   4.997e-03    -1.985    -2.301    -0.316    -17.59
-   CaSO4           5.030e-03   5.078e-03    -2.298    -2.294     0.004      8.13
-   CaHSO4+         9.355e-09   7.723e-09    -8.029    -8.112    -0.083     (0)  
-   CaOH+           6.252e-09   5.162e-09    -8.204    -8.287    -0.083     (0)  
-H(0)          6.790e-36
-   H2              3.395e-36   3.427e-36   -35.469   -35.465     0.004     28.59
-O(0)          2.875e-15
-   O2              1.438e-15   1.451e-15   -14.842   -14.838     0.004     31.77
+Ca            1.525e-02
+   Ca+2            9.332e-03   4.626e-03    -2.030    -2.335    -0.305    -17.62
+   CaSO4           5.917e-03   5.940e-03    -2.228    -2.226     0.002      8.96
+   CaHSO4+         8.108e-09   6.743e-09    -8.091    -8.171    -0.080     (0)  
+   CaOH+           5.653e-09   4.701e-09    -8.248    -8.328    -0.080     (0)  
+H(0)          8.218e-36
+   H2              4.109e-36   4.144e-36   -35.386   -35.383     0.004     28.59
+O(0)          2.688e-15
+   O2              1.344e-15   1.355e-15   -14.872   -14.868     0.004     31.77
 S(-2)         0.000e+00
-   HS-             0.000e+00   0.000e+00  -107.301  -107.388    -0.087     21.32
-   H2S             0.000e+00   0.000e+00  -107.476  -107.472     0.004     40.48
-   S-2             0.000e+00   0.000e+00  -112.579  -112.903    -0.323     (0)  
-   (H2S)2          0.000e+00   0.000e+00  -216.023  -216.019     0.004     28.97
-S(6)          1.539e-02
-   SO4-2           1.036e-02   4.900e-03    -1.985    -2.310    -0.325     22.42
-   CaSO4           5.030e-03   5.078e-03    -2.298    -2.294     0.004      8.13
-   HSO4-           1.557e-07   1.286e-07    -6.808    -6.891    -0.083     41.40
-   CaHSO4+         9.355e-09   7.723e-09    -8.029    -8.112    -0.083     (0)  
+   HS-             0.000e+00   0.000e+00  -107.000  -107.084    -0.084     21.31
+   H2S             0.000e+00   0.000e+00  -107.164  -107.160     0.004     40.48
+   S-2             0.000e+00   0.000e+00  -112.294  -112.605    -0.311     (0)  
+   (H2S)2          0.000e+00   0.000e+00  -215.399  -215.396     0.004     28.97
+S(6)          1.525e-02
+   SO4-2           9.332e-03   4.546e-03    -2.030    -2.342    -0.312     16.52
+   CaSO4           5.917e-03   5.940e-03    -2.228    -2.226     0.002      8.96
+   HSO4-           1.458e-07   1.212e-07    -6.836    -6.916    -0.080     41.39
+   CaHSO4+         8.108e-09   6.743e-09    -8.091    -8.171    -0.080     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(320 K,   1 atm)
 
-  Anhydrite        -0.07     -4.61   -4.54  CaSO4
-  Gypsum            0.00     -4.61   -4.61  CaSO4:2H2O
-  H2(g)           -32.33    -35.47   -3.13  H2
+  Anhydrite         0.00     -4.68   -4.68  CaSO4
+  Gypsum           -0.00     -4.68   -4.68  CaSO4:2H2O
+  H2(g)           -32.25    -35.38   -3.13  H2
   H2O(g)           -0.98     -0.00    0.98  H2O
-  H2S(g)         -106.27   -114.18   -7.91  H2S
-  O2(g)           -11.82    -14.84   -3.02  O2
-  Sulfur          -79.65    -75.25    4.40  S
+  H2S(g)         -105.96   -113.87   -7.91  H2S
+  O2(g)           -11.85    -14.87   -3.02  O2
+  Sulfur          -79.42    -75.02    4.40  S
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -2033,74 +2033,74 @@ Using temperature 1.
                                                       Moles in assemblage
 Phase               SI  log IAP  log K(T, P)   Initial       Final       Delta
 
-Anhydrite        -0.06    -4.61     -4.55    1.000e+00           0  -1.000e+00
-Gypsum            0.00    -4.61     -4.61    1.000e+00   1.985e+00   9.852e-01
+Anhydrite         0.00    -4.69     -4.69    1.000e+00   1.984e+00   9.845e-01
+Gypsum           -0.01    -4.69     -4.68    1.000e+00           0  -1.000e+00
 
 -----------------------------Solution composition------------------------------
 
 	Elements           Molality       Moles
 
-	Ca                1.537e-02   1.482e-02
-	S                 1.537e-02   1.482e-02
+	Ca                1.497e-02   1.551e-02
+	S                 1.497e-02   1.551e-02
 
 ----------------------------Description of solution----------------------------
 
-                                       pH  =   6.783      Charge balance
-                                       pe  =   9.215      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  48°C)  = 3857
-                          Density (g/cm³)  =   0.99090
-                               Volume (L)  =   0.97540
+                                       pH  =   6.775      Charge balance
+                                       pe  =   9.225      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm,  48°C)  = 3246
+                          Density (g/cm³)  =   0.99089
+                               Volume (L)  =   1.04768
                         Viscosity (mPa s)  =   0.57101
                         Activity of water  =   1.000
-                 Ionic strength (mol/kgw)  =   4.134e-02
-                       Mass of water (kg)  =   9.645e-01
-                 Total alkalinity (eq/kg)  =   1.261e-09
+                 Ionic strength (mol/kgw)  =   3.641e-02
+                       Mass of water (kg)  =   1.036e+00
+                 Total alkalinity (eq/kg)  =   1.174e-09
                          Temperature (°C)  =  48.00
-                  Electrical balance (eq)  =  -1.217e-09
+                  Electrical balance (eq)  =  -1.216e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
                                Iterations  =  18
-                                  Total H  = 1.070717e+02
-                                  Total O  = 5.359515e+01
+                                  Total H  = 1.150124e+02
+                                  Total O  = 5.756826e+01
 
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
    Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
-   OH-             3.605e-07   2.947e-07    -6.443    -6.531    -0.088     -3.54
-   H+              1.922e-07   1.646e-07    -6.716    -6.783    -0.067      0.00
+   OH-             3.497e-07   2.888e-07    -6.456    -6.539    -0.083     -3.56
+   H+              1.950e-07   1.680e-07    -6.710    -6.775    -0.065      0.00
    H2O             5.551e+01   9.996e-01     1.744    -0.000     0.000     18.22
-Ca            1.537e-02
-   Ca+2            1.033e-02   4.983e-03    -1.986    -2.303    -0.317    -17.60
-   CaSO4           5.033e-03   5.081e-03    -2.298    -2.294     0.004      8.15
-   CaHSO4+         9.781e-09   8.072e-09    -8.010    -8.093    -0.083     (0)  
-   CaOH+           6.083e-09   5.020e-09    -8.216    -8.299    -0.083     (0)  
-H(0)          1.144e-35
-   H2              5.722e-36   5.777e-36   -35.242   -35.238     0.004     28.59
-O(0)          1.924e-15
-   O2              9.621e-16   9.713e-16   -15.017   -15.013     0.004     31.83
+Ca            1.497e-02
+   Ca+2            9.102e-03   4.535e-03    -2.041    -2.343    -0.303    -17.63
+   CaSO4           5.870e-03   5.892e-03    -2.231    -2.230     0.002      9.02
+   CaHSO4+         8.216e-09   6.841e-09    -8.085    -8.165    -0.079     (0)  
+   CaOH+           5.378e-09   4.478e-09    -8.269    -8.349    -0.079     (0)  
+H(0)          1.136e-35
+   H2              5.679e-36   5.727e-36   -35.246   -35.242     0.004     28.59
+O(0)          2.685e-15
+   O2              1.343e-15   1.354e-15   -14.872   -14.868     0.004     31.83
 S(-2)         0.000e+00
-   HS-             0.000e+00   0.000e+00  -106.497  -106.585    -0.088     21.33
-   H2S             0.000e+00   0.000e+00  -106.670  -106.665     0.004     40.63
-   S-2             0.000e+00   0.000e+00  -111.760  -112.084    -0.324     (0)  
-   (H2S)2          0.000e+00   0.000e+00  -214.403  -214.399     0.004     28.91
-S(6)          1.537e-02
-   SO4-2           1.033e-02   4.886e-03    -1.986    -2.311    -0.325     22.42
-   CaSO4           5.033e-03   5.081e-03    -2.298    -2.294     0.004      8.15
-   HSO4-           1.633e-07   1.348e-07    -6.787    -6.870    -0.083     41.42
-   CaHSO4+         9.781e-09   8.072e-09    -8.010    -8.093    -0.083     (0)  
+   HS-             0.000e+00   0.000e+00  -106.548  -106.631    -0.083     21.31
+   H2S             0.000e+00   0.000e+00  -106.706  -106.703     0.004     40.63
+   S-2             0.000e+00   0.000e+00  -111.831  -112.139    -0.309     (0)  
+   (H2S)2          0.000e+00   0.000e+00  -214.477  -214.474     0.004     28.91
+S(6)          1.497e-02
+   SO4-2           9.102e-03   4.458e-03    -2.041    -2.351    -0.310     16.53
+   CaSO4           5.870e-03   5.892e-03    -2.231    -2.230     0.002      9.02
+   HSO4-           1.507e-07   1.255e-07    -6.822    -6.901    -0.079     41.41
+   CaHSO4+         8.216e-09   6.841e-09    -8.085    -8.165    -0.079     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(321 K,   1 atm)
 
-  Anhydrite        -0.06     -4.61   -4.55  CaSO4
-  Gypsum            0.00     -4.61   -4.61  CaSO4:2H2O
-  H2(g)           -32.10    -35.24   -3.14  H2
+  Anhydrite         0.00     -4.69   -4.69  CaSO4
+  Gypsum           -0.01     -4.69   -4.68  CaSO4:2H2O
+  H2(g)           -32.11    -35.24   -3.14  H2
   H2O(g)           -0.96     -0.00    0.96  H2O
-  H2S(g)         -105.45   -113.37   -7.91  H2S
-  O2(g)           -11.99    -15.01   -3.02  O2
-  Sulfur          -79.05    -74.67    4.38  S
+  H2S(g)         -105.49   -113.41   -7.91  H2S
+  O2(g)           -11.85    -14.87   -3.02  O2
+  Sulfur          -79.09    -74.70    4.38  S
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -2116,74 +2116,74 @@ Using temperature 1.
                                                       Moles in assemblage
 Phase               SI  log IAP  log K(T, P)   Initial       Final       Delta
 
-Anhydrite        -0.05    -4.62     -4.56    1.000e+00           0  -1.000e+00
-Gypsum            0.00    -4.62     -4.62    1.000e+00   1.985e+00   9.852e-01
+Anhydrite         0.00    -4.71     -4.71    1.000e+00   1.985e+00   9.848e-01
+Gypsum           -0.02    -4.71     -4.69    1.000e+00           0  -1.000e+00
 
 -----------------------------Solution composition------------------------------
 
 	Elements           Molality       Moles
 
-	Ca                1.535e-02   1.480e-02
-	S                 1.535e-02   1.480e-02
+	Ca                1.470e-02   1.523e-02
+	S                 1.470e-02   1.523e-02
 
 ----------------------------Description of solution----------------------------
 
-                                       pH  =   6.773      Charge balance
-                                       pe  =   9.197      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  49°C)  = 3913
-                          Density (g/cm³)  =   0.99045
-                               Volume (L)  =   0.97583
-                        Viscosity (mPa s)  =   0.56135
+                                       pH  =   6.762      Charge balance
+                                       pe  =   9.165      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm,  49°C)  = 3223
+                          Density (g/cm³)  =   0.99041
+                               Volume (L)  =   1.04815
+                        Viscosity (mPa s)  =   0.56125
                         Activity of water  =   1.000
-                 Ionic strength (mol/kgw)  =   4.125e-02
-                       Mass of water (kg)  =   9.645e-01
-                 Total alkalinity (eq/kg)  =   1.261e-09
+                 Ionic strength (mol/kgw)  =   3.551e-02
+                       Mass of water (kg)  =   1.036e+00
+                 Total alkalinity (eq/kg)  =   1.174e-09
                          Temperature (°C)  =  49.00
                   Electrical balance (eq)  =  -1.216e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
                                Iterations  =  18
-                                  Total H  = 1.070716e+02
-                                  Total O  = 5.359503e+01
+                                  Total H  = 1.150124e+02
+                                  Total O  = 5.756713e+01
 
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
    Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
-   OH-             3.737e-07   3.054e-07    -6.427    -6.515    -0.088     -3.54
-   H+              1.970e-07   1.687e-07    -6.705    -6.773    -0.067      0.00
+   OH-             3.605e-07   2.982e-07    -6.443    -6.526    -0.082     -3.57
+   H+              2.004e-07   1.728e-07    -6.698    -6.762    -0.064      0.00
    H2O             5.551e+01   9.996e-01     1.744    -0.000     0.000     18.23
-Ca            1.535e-02
-   Ca+2            1.031e-02   4.967e-03    -1.987    -2.304    -0.317    -17.60
-   CaSO4           5.035e-03   5.083e-03    -2.298    -2.294     0.004      8.17
-   CaHSO4+         1.022e-08   8.434e-09    -7.991    -8.074    -0.083     (0)  
-   CaOH+           5.919e-09   4.884e-09    -8.228    -8.311    -0.083     (0)  
-H(0)          1.294e-35
-   H2              6.469e-36   6.531e-36   -35.189   -35.185     0.004     28.59
-O(0)          2.851e-15
-   O2              1.425e-15   1.439e-15   -14.846   -14.842     0.004     31.88
+Ca            1.470e-02
+   Ca+2            8.877e-03   4.446e-03    -2.052    -2.352    -0.300    -17.65
+   CaSO4           5.821e-03   5.842e-03    -2.235    -2.233     0.002      9.08
+   CaHSO4+         8.322e-09   6.940e-09    -8.080    -8.159    -0.079     (0)  
+   CaOH+           5.117e-09   4.267e-09    -8.291    -8.370    -0.079     (0)  
+H(0)          1.573e-35
+   H2              7.867e-36   7.931e-36   -35.104   -35.101     0.004     28.59
+O(0)          2.657e-15
+   O2              1.329e-15   1.340e-15   -14.877   -14.873     0.004     31.88
 S(-2)         0.000e+00
-   HS-             0.000e+00   0.000e+00  -106.387  -106.474    -0.088     21.33
-   H2S             0.000e+00   0.000e+00  -106.556  -106.552     0.004     40.78
-   S-2             0.000e+00   0.000e+00  -111.635  -111.959    -0.324     (0)  
-   (H2S)2          0.000e+00   0.000e+00  -214.169  -214.165     0.004     28.84
-S(6)          1.535e-02
-   SO4-2           1.031e-02   4.872e-03    -1.987    -2.312    -0.326     22.42
-   CaSO4           5.035e-03   5.083e-03    -2.298    -2.294     0.004      8.17
-   HSO4-           1.711e-07   1.412e-07    -6.767    -6.850    -0.083     41.44
-   CaHSO4+         1.022e-08   8.434e-09    -7.991    -8.074    -0.083     (0)  
+   HS-             0.000e+00   0.000e+00  -106.091  -106.173    -0.082     21.32
+   H2S             0.000e+00   0.000e+00  -106.244  -106.241     0.004     40.78
+   S-2             0.000e+00   0.000e+00  -111.362  -111.668    -0.306     (0)  
+   (H2S)2          0.000e+00   0.000e+00  -213.546  -213.542     0.004     28.84
+S(6)          1.470e-02
+   SO4-2           8.877e-03   4.372e-03    -2.052    -2.359    -0.308     16.54
+   CaSO4           5.821e-03   5.842e-03    -2.235    -2.233     0.002      9.08
+   HSO4-           1.557e-07   1.298e-07    -6.808    -6.887    -0.079     41.43
+   CaHSO4+         8.322e-09   6.940e-09    -8.080    -8.159    -0.079     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(322 K,   1 atm)
 
-  Anhydrite        -0.05     -4.62   -4.56  CaSO4
-  Gypsum            0.00     -4.62   -4.62  CaSO4:2H2O
-  H2(g)           -32.05    -35.19   -3.14  H2
+  Anhydrite         0.00     -4.71   -4.71  CaSO4
+  Gypsum           -0.02     -4.71   -4.69  CaSO4:2H2O
+  H2(g)           -31.96    -35.10   -3.14  H2
   H2O(g)           -0.94     -0.00    0.94  H2O
-  H2S(g)         -105.33   -113.25   -7.91  H2S
-  O2(g)           -11.82    -14.84   -3.03  O2
-  Sulfur          -78.98    -74.61    4.36  S
+  H2S(g)         -105.02   -112.94   -7.91  H2S
+  O2(g)           -11.85    -14.87   -3.03  O2
+  Sulfur          -78.75    -74.39    4.36  S
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -2199,74 +2199,74 @@ Using temperature 1.
                                                       Moles in assemblage
 Phase               SI  log IAP  log K(T, P)   Initial       Final       Delta
 
-Anhydrite        -0.04    -4.62     -4.58    1.000e+00           0  -1.000e+00
-Gypsum            0.00    -4.62     -4.62    1.000e+00   1.985e+00   9.852e-01
+Anhydrite         0.00    -4.73     -4.73    1.000e+00   1.985e+00   9.851e-01
+Gypsum           -0.03    -4.73     -4.70    1.000e+00           0  -1.000e+00
 
 -----------------------------Solution composition------------------------------
 
 	Elements           Molality       Moles
 
-	Ca                1.532e-02   1.478e-02
-	S                 1.532e-02   1.478e-02
+	Ca                1.443e-02   1.495e-02
+	S                 1.443e-02   1.495e-02
 
 ----------------------------Description of solution----------------------------
 
-                                       pH  =   6.762      Charge balance
-                                       pe  =  -1.655      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  50°C)  = 3969
-                          Density (g/cm³)  =   0.99000
-                               Volume (L)  =   0.97627
-                        Viscosity (mPa s)  =   0.55195
+                                       pH  =   6.750      Charge balance
+                                       pe  =   9.136      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm,  50°C)  = 3198
+                          Density (g/cm³)  =   0.98993
+                               Volume (L)  =   1.04863
+                        Viscosity (mPa s)  =   0.55177
                         Activity of water  =   1.000
-                 Ionic strength (mol/kgw)  =   4.115e-02
-                       Mass of water (kg)  =   9.645e-01
-                 Total alkalinity (eq/kg)  =   1.261e-09
+                 Ionic strength (mol/kgw)  =   3.463e-02
+                       Mass of water (kg)  =   1.036e+00
+                 Total alkalinity (eq/kg)  =   1.174e-09
                          Temperature (°C)  =  50.00
                   Electrical balance (eq)  =  -1.216e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  44
-                                  Total H  = 1.070716e+02
-                                  Total O  = 5.359489e+01
+                               Iterations  =  18
+                                  Total H  = 1.150124e+02
+                                  Total O  = 5.756602e+01
 
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
    Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
-   OH-             3.874e-07   3.165e-07    -6.412    -6.500    -0.088     -3.55
-   H+              2.019e-07   1.728e-07    -6.695    -6.762    -0.067      0.00
+   OH-             3.715e-07   3.078e-07    -6.430    -6.512    -0.082     -3.58
+   H+              2.059e-07   1.778e-07    -6.686    -6.750    -0.064      0.00
    H2O             5.551e+01   9.996e-01     1.744    -0.000     0.000     18.23
-Ca            1.532e-02
-   Ca+2            1.029e-02   4.952e-03    -1.988    -2.305    -0.318    -17.61
-   CaSO4           5.036e-03   5.084e-03    -2.298    -2.294     0.004      8.19
-   CaHSO4+         1.068e-08   8.808e-09    -7.972    -8.055    -0.084     (0)  
-   CaOH+           5.761e-09   4.752e-09    -8.240    -8.323    -0.084     (0)  
-H(0)          6.797e-14
-   H2              3.399e-14   3.431e-14   -13.469   -13.465     0.004     28.59
-O(0)          0.000e+00
-   O2              0.000e+00   0.000e+00   -58.011   -58.007     0.004     31.92
-S(-2)         4.152e-20
-   HS-             2.470e-20   2.018e-20   -19.607   -19.695    -0.088     21.34
-   H2S             1.682e-20   1.698e-20   -19.774   -19.770     0.004     40.92
-   S-2             1.445e-25   6.847e-26   -24.840   -25.164    -0.324     (0)  
-   (H2S)2          0.000e+00   0.000e+00   -40.597   -40.593     0.004     28.78
-S(6)          1.532e-02
-   SO4-2           1.029e-02   4.856e-03    -1.988    -2.314    -0.326     22.41
-   CaSO4           5.036e-03   5.084e-03    -2.298    -2.294     0.004      8.19
-   HSO4-           1.793e-07   1.479e-07    -6.746    -6.830    -0.084     41.46
-   CaHSO4+         1.068e-08   8.808e-09    -7.972    -8.055    -0.084     (0)  
+Ca            1.443e-02
+   Ca+2            8.658e-03   4.358e-03    -2.063    -2.361    -0.298    -17.66
+   CaSO4           5.772e-03   5.792e-03    -2.239    -2.237     0.002      9.14
+   CaHSO4+         8.428e-09   7.038e-09    -8.074    -8.153    -0.078     (0)  
+   CaOH+           4.870e-09   4.067e-09    -8.312    -8.391    -0.078     (0)  
+H(0)          1.883e-35
+   H2              9.417e-36   9.493e-36   -35.026   -35.023     0.003     28.59
+O(0)          3.505e-15
+   O2              1.752e-15   1.766e-15   -14.756   -14.753     0.003     31.92
+S(-2)         0.000e+00
+   HS-             0.000e+00   0.000e+00  -105.887  -105.969    -0.082     21.32
+   H2S             0.000e+00   0.000e+00  -106.035  -106.032     0.003     40.92
+   S-2             0.000e+00   0.000e+00  -111.147  -111.451    -0.304     (0)  
+   (H2S)2          0.000e+00   0.000e+00  -213.121  -213.117     0.003     28.78
+S(6)          1.443e-02
+   SO4-2           8.658e-03   4.287e-03    -2.063    -2.368    -0.305     16.55
+   CaSO4           5.772e-03   5.792e-03    -2.239    -2.237     0.002      9.14
+   HSO4-           1.609e-07   1.343e-07    -6.794    -6.872    -0.078     41.44
+   CaHSO4+         8.428e-09   7.038e-09    -8.074    -8.153    -0.078     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(323 K,   1 atm)
 
-  Anhydrite        -0.04     -4.62   -4.58  CaSO4
-  Gypsum            0.00     -4.62   -4.62  CaSO4:2H2O
-  H2(g)           -10.33    -13.46   -3.14  H2
+  Anhydrite         0.00     -4.73   -4.73  CaSO4
+  Gypsum           -0.03     -4.73   -4.70  CaSO4:2H2O
+  H2(g)           -31.89    -35.02   -3.14  H2
   H2O(g)           -0.92     -0.00    0.92  H2O
-  H2S(g)          -18.54    -26.46   -7.91  H2S
-  O2(g)           -54.98    -58.01   -3.03  O2
-  Sulfur          -13.90     -9.56    4.34  S
+  H2S(g)         -104.81   -112.72   -7.91  H2S
+  O2(g)           -11.72    -14.75   -3.03  O2
+  Sulfur          -78.60    -74.26    4.34  S
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -2282,74 +2282,74 @@ Using temperature 1.
                                                       Moles in assemblage
 Phase               SI  log IAP  log K(T, P)   Initial       Final       Delta
 
-Anhydrite        -0.03    -4.62     -4.59    1.000e+00           0  -1.000e+00
-Gypsum            0.00    -4.62     -4.62    1.000e+00   1.985e+00   9.852e-01
+Anhydrite         0.00    -4.75     -4.75    1.000e+00   1.985e+00   9.853e-01
+Gypsum           -0.04    -4.75     -4.71    1.000e+00           0  -1.000e+00
 
 -----------------------------Solution composition------------------------------
 
 	Elements           Molality       Moles
 
-	Ca                1.530e-02   1.475e-02
-	S                 1.530e-02   1.475e-02
+	Ca                1.417e-02   1.468e-02
+	S                 1.417e-02   1.468e-02
 
 ----------------------------Description of solution----------------------------
 
-                                       pH  =   6.752      Charge balance
-                                       pe  =  -2.096      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  51°C)  = 4024
-                          Density (g/cm³)  =   0.98954
-                               Volume (L)  =   0.97672
-                        Viscosity (mPa s)  =   0.54281
+                                       pH  =   6.738      Charge balance
+                                       pe  =   9.078      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm,  51°C)  = 3174
+                          Density (g/cm³)  =   0.98944
+                               Volume (L)  =   1.04911
+                        Viscosity (mPa s)  =   0.54254
                         Activity of water  =   1.000
-                 Ionic strength (mol/kgw)  =   4.105e-02
-                       Mass of water (kg)  =   9.645e-01
-                 Total alkalinity (eq/kg)  =   1.261e-09
+                 Ionic strength (mol/kgw)  =   3.378e-02
+                       Mass of water (kg)  =   1.036e+00
+                 Total alkalinity (eq/kg)  =   1.174e-09
                          Temperature (°C)  =  51.00
-                  Electrical balance (eq)  =  -1.208e-09
+                  Electrical balance (eq)  =  -1.216e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  47
-                                  Total H  = 1.070714e+02
-                                  Total O  = 5.359474e+01
+                               Iterations  =  18
+                                  Total H  = 1.150124e+02
+                                  Total O  = 5.756492e+01
 
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
    Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
-   OH-             4.014e-07   3.280e-07    -6.396    -6.484    -0.088     -3.56
-   H+              2.068e-07   1.770e-07    -6.684    -6.752    -0.068      0.00
+   OH-             3.828e-07   3.176e-07    -6.417    -6.498    -0.081     -3.59
+   H+              2.116e-07   1.828e-07    -6.675    -6.738    -0.063      0.00
    H2O             5.551e+01   9.996e-01     1.744    -0.000     0.000     18.24
-Ca            1.530e-02
-   Ca+2            1.026e-02   4.936e-03    -1.989    -2.307    -0.318    -17.62
-   CaSO4           5.036e-03   5.083e-03    -2.298    -2.294     0.004      8.21
-   CaHSO4+         1.115e-08   9.194e-09    -7.953    -8.036    -0.084     (0)  
-   CaOH+           5.608e-09   4.625e-09    -8.251    -8.335    -0.084     (0)  
-H(0)          5.384e-13
-   H2              2.692e-13   2.718e-13   -12.570   -12.566     0.004     28.59
-O(0)          0.000e+00
-   O2              0.000e+00   0.000e+00   -59.535   -59.531     0.004     31.97
-S(-2)         1.297e-16
-   HS-             7.693e-17   6.285e-17   -16.114   -16.202    -0.088     21.34
-   H2S             5.273e-17   5.323e-17   -16.278   -16.274     0.004     41.06
-   S-2             4.659e-22   2.206e-22   -21.332   -21.656    -0.325     (0)  
-   (H2S)2          2.524e-34   2.548e-34   -33.598   -33.594     0.004     28.72
-S(6)          1.530e-02
-   SO4-2           1.026e-02   4.841e-03    -1.989    -2.315    -0.326     22.40
-   CaSO4           5.036e-03   5.083e-03    -2.298    -2.294     0.004      8.21
-   HSO4-           1.879e-07   1.549e-07    -6.726    -6.810    -0.084     41.48
-   CaHSO4+         1.115e-08   9.194e-09    -7.953    -8.036    -0.084     (0)  
+Ca            1.417e-02
+   Ca+2            8.444e-03   4.271e-03    -2.073    -2.369    -0.296    -17.68
+   CaSO4           5.722e-03   5.742e-03    -2.242    -2.241     0.002      9.19
+   CaHSO4+         8.534e-09   7.135e-09    -8.069    -8.147    -0.078     (0)  
+   CaOH+           4.636e-09   3.877e-09    -8.334    -8.412    -0.078     (0)  
+H(0)          2.582e-35
+   H2              1.291e-35   1.301e-35   -34.889   -34.886     0.003     28.59
+O(0)          3.507e-15
+   O2              1.754e-15   1.767e-15   -14.756   -14.753     0.003     31.97
+S(-2)         0.000e+00
+   HS-             0.000e+00   0.000e+00  -105.447  -105.529    -0.081     21.32
+   H2S             0.000e+00   0.000e+00  -105.590  -105.587     0.003     41.06
+   S-2             0.000e+00   0.000e+00  -110.696  -110.997    -0.302     (0)  
+   (H2S)2          0.000e+00   0.000e+00  -212.223  -212.220     0.003     28.72
+S(6)          1.417e-02
+   SO4-2           8.444e-03   4.204e-03    -2.073    -2.376    -0.303     16.56
+   CaSO4           5.722e-03   5.742e-03    -2.242    -2.241     0.002      9.19
+   HSO4-           1.662e-07   1.389e-07    -6.779    -6.857    -0.078     41.46
+   CaHSO4+         8.534e-09   7.135e-09    -8.069    -8.147    -0.078     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(324 K,   1 atm)
 
-  Anhydrite        -0.03     -4.62   -4.59  CaSO4
-  Gypsum            0.00     -4.62   -4.62  CaSO4:2H2O
-  H2(g)            -9.43    -12.57   -3.14  H2
+  Anhydrite         0.00     -4.75   -4.75  CaSO4
+  Gypsum           -0.04     -4.75   -4.71  CaSO4:2H2O
+  H2(g)           -31.75    -34.89   -3.14  H2
   H2O(g)           -0.89     -0.00    0.89  H2O
-  H2S(g)          -15.04    -22.95   -7.91  H2S
-  O2(g)           -56.50    -59.53   -3.03  O2
-  Sulfur          -11.28     -6.96    4.32  S
+  H2S(g)         -104.35   -112.27   -7.91  H2S
+  O2(g)           -11.72    -14.75   -3.03  O2
+  Sulfur          -78.28    -73.95    4.32  S
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -2365,74 +2365,74 @@ Using temperature 1.
                                                       Moles in assemblage
 Phase               SI  log IAP  log K(T, P)   Initial       Final       Delta
 
-Anhydrite        -0.02    -4.62     -4.60    1.000e+00           0  -1.000e+00
-Gypsum            0.00    -4.63     -4.63    1.000e+00   1.985e+00   9.853e-01
+Anhydrite         0.00    -4.76     -4.76    1.000e+00   1.986e+00   9.856e-01
+Gypsum           -0.05    -4.76     -4.72    1.000e+00           0  -1.000e+00
 
 -----------------------------Solution composition------------------------------
 
 	Elements           Molality       Moles
 
-	Ca                1.527e-02   1.473e-02
-	S                 1.527e-02   1.473e-02
+	Ca                1.391e-02   1.441e-02
+	S                 1.391e-02   1.441e-02
 
 ----------------------------Description of solution----------------------------
 
-                                       pH  =   6.742      Charge balance
-                                       pe  =   9.047      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  52°C)  = 4079
-                          Density (g/cm³)  =   0.98908
-                               Volume (L)  =   0.97718
-                        Viscosity (mPa s)  =   0.53392
+                                       pH  =   6.726      Charge balance
+                                       pe  =   8.990      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm,  52°C)  = 3148
+                          Density (g/cm³)  =   0.98894
+                               Volume (L)  =   1.04960
+                        Viscosity (mPa s)  =   0.53357
                         Activity of water  =   1.000
-                 Ionic strength (mol/kgw)  =   4.094e-02
-                       Mass of water (kg)  =   9.645e-01
-                 Total alkalinity (eq/kg)  =   1.261e-09
+                 Ionic strength (mol/kgw)  =   3.294e-02
+                       Mass of water (kg)  =   1.036e+00
+                 Total alkalinity (eq/kg)  =   1.174e-09
                          Temperature (°C)  =  52.00
-                  Electrical balance (eq)  =  -1.216e-09
+                  Electrical balance (eq)  =  -1.217e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
                                Iterations  =  18
-                                  Total H  = 1.070713e+02
-                                  Total O  = 5.359458e+01
+                                  Total H  = 1.150124e+02
+                                  Total O  = 5.756385e+01
 
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
    Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
-   OH-             4.159e-07   3.397e-07    -6.381    -6.469    -0.088     -3.57
-   H+              2.117e-07   1.812e-07    -6.674    -6.742    -0.068      0.00
+   OH-             3.943e-07   3.277e-07    -6.404    -6.485    -0.080     -3.60
+   H+              2.173e-07   1.879e-07    -6.663    -6.726    -0.063      0.00
    H2O             5.551e+01   9.996e-01     1.744    -0.000     0.000     18.25
-Ca            1.527e-02
-   Ca+2            1.023e-02   4.919e-03    -1.990    -2.308    -0.318    -17.63
-   CaSO4           5.034e-03   5.082e-03    -2.298    -2.294     0.004      8.23
-   CaHSO4+         1.163e-08   9.594e-09    -7.934    -8.018    -0.084     (0)  
-   CaOH+           5.460e-09   4.503e-09    -8.263    -8.347    -0.084     (0)  
-H(0)          2.900e-35
-   H2              1.450e-35   1.464e-35   -34.839   -34.835     0.004     28.59
-O(0)          3.763e-15
-   O2              1.882e-15   1.899e-15   -14.725   -14.721     0.004     32.02
+Ca            1.391e-02
+   Ca+2            8.235e-03   4.186e-03    -2.084    -2.378    -0.294    -17.69
+   CaSO4           5.671e-03   5.691e-03    -2.246    -2.245     0.001      9.25
+   CaHSO4+         8.638e-09   7.232e-09    -8.064    -8.141    -0.077     (0)  
+   CaOH+           4.415e-09   3.696e-09    -8.355    -8.432    -0.077     (0)  
+H(0)          4.067e-35
+   H2              2.033e-35   2.049e-35   -34.692   -34.688     0.003     28.59
+O(0)          2.647e-15
+   O2              1.323e-15   1.334e-15   -14.878   -14.875     0.003     32.02
 S(-2)         0.000e+00
-   HS-             0.000e+00   0.000e+00  -105.290  -105.378    -0.088     21.34
-   H2S             0.000e+00   0.000e+00  -105.451  -105.447     0.004     41.20
-   S-2             0.000e+00   0.000e+00  -110.493  -110.818    -0.325     (0)  
-   (H2S)2          0.000e+00   0.000e+00  -211.937  -211.933     0.004     28.65
-S(6)          1.527e-02
-   SO4-2           1.023e-02   4.825e-03    -1.990    -2.317    -0.327     22.38
-   CaSO4           5.034e-03   5.082e-03    -2.298    -2.294     0.004      8.23
-   HSO4-           1.967e-07   1.622e-07    -6.706    -6.790    -0.084     41.50
-   CaHSO4+         1.163e-08   9.594e-09    -7.934    -8.018    -0.084     (0)  
+   HS-             0.000e+00   0.000e+00  -104.766  -104.847    -0.080     21.32
+   H2S             0.000e+00   0.000e+00  -104.903  -104.900     0.003     41.20
+   S-2             0.000e+00   0.000e+00  -110.003  -110.302    -0.299     (0)  
+   (H2S)2          0.000e+00   0.000e+00  -210.842  -210.839     0.003     28.65
+S(6)          1.391e-02
+   SO4-2           8.234e-03   4.122e-03    -2.084    -2.385    -0.301     16.56
+   CaSO4           5.671e-03   5.691e-03    -2.246    -2.245     0.001      9.25
+   HSO4-           1.716e-07   1.437e-07    -6.765    -6.843    -0.077     41.47
+   CaHSO4+         8.638e-09   7.232e-09    -8.064    -8.141    -0.077     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(325 K,   1 atm)
 
-  Anhydrite        -0.02     -4.62   -4.60  CaSO4
-  Gypsum            0.00     -4.63   -4.63  CaSO4:2H2O
-  H2(g)           -31.70    -34.83   -3.14  H2
+  Anhydrite         0.00     -4.76   -4.76  CaSO4
+  Gypsum           -0.05     -4.76   -4.72  CaSO4:2H2O
+  H2(g)           -31.55    -34.69   -3.14  H2
   H2O(g)           -0.87     -0.00    0.87  H2O
-  H2S(g)         -104.21   -112.12   -7.91  H2S
-  O2(g)           -11.68    -14.72   -3.04  O2
-  Sulfur          -78.17    -73.87    4.30  S
+  H2S(g)         -103.66   -111.57   -7.91  H2S
+  O2(g)           -11.84    -14.87   -3.04  O2
+  Sulfur          -77.77    -73.47    4.30  S
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -2448,74 +2448,74 @@ Using temperature 1.
                                                       Moles in assemblage
 Phase               SI  log IAP  log K(T, P)   Initial       Final       Delta
 
-Anhydrite        -0.01    -4.63     -4.61    1.000e+00           0  -1.000e+00
-Gypsum            0.00    -4.63     -4.63    1.000e+00   1.985e+00   9.853e-01
+Anhydrite         0.00    -4.78     -4.78    1.000e+00   1.986e+00   9.859e-01
+Gypsum           -0.06    -4.78     -4.73    1.000e+00           0  -1.000e+00
 
 -----------------------------Solution composition------------------------------
 
 	Elements           Molality       Moles
 
-	Ca                1.524e-02   1.470e-02
-	S                 1.524e-02   1.470e-02
+	Ca                1.365e-02   1.414e-02
+	S                 1.365e-02   1.414e-02
 
 ----------------------------Description of solution----------------------------
 
-                                       pH  =   6.732      Charge balance
-                                       pe  =   8.915      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  53°C)  = 4133
-                          Density (g/cm³)  =   0.98860
-                               Volume (L)  =   0.97764
-                        Viscosity (mPa s)  =   0.52526
+                                       pH  =   6.714      Charge balance
+                                       pe  =   8.932      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm,  53°C)  = 3123
+                          Density (g/cm³)  =   0.98843
+                               Volume (L)  =   1.05010
+                        Viscosity (mPa s)  =   0.52484
                         Activity of water  =   1.000
-                 Ionic strength (mol/kgw)  =   4.083e-02
-                       Mass of water (kg)  =   9.645e-01
-                 Total alkalinity (eq/kg)  =   1.261e-09
+                 Ionic strength (mol/kgw)  =   3.212e-02
+                       Mass of water (kg)  =   1.036e+00
+                 Total alkalinity (eq/kg)  =   1.174e-09
                          Temperature (°C)  =  53.00
-                  Electrical balance (eq)  =  -1.216e-09
+                  Electrical balance (eq)  =  -1.217e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
                                Iterations  =  18
-                                  Total H  = 1.070712e+02
-                                  Total O  = 5.359440e+01
+                                  Total H  = 1.150124e+02
+                                  Total O  = 5.756279e+01
 
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
    Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
-   OH-             4.308e-07   3.518e-07    -6.366    -6.454    -0.088     -3.58
-   H+              2.167e-07   1.855e-07    -6.664    -6.732    -0.068      0.00
+   OH-             4.060e-07   3.379e-07    -6.391    -6.471    -0.080     -3.61
+   H+              2.231e-07   1.931e-07    -6.652    -6.714    -0.063      0.00
    H2O             5.551e+01   9.996e-01     1.744    -0.000     0.000     18.26
-Ca            1.524e-02
-   Ca+2            1.021e-02   4.902e-03    -1.991    -2.310    -0.319    -17.64
-   CaSO4           5.031e-03   5.078e-03    -2.298    -2.294     0.004      8.25
-   CaHSO4+         1.214e-08   1.001e-08    -7.916    -8.000    -0.084     (0)  
-   CaOH+           5.318e-09   4.384e-09    -8.274    -8.358    -0.084     (0)  
-H(0)          5.523e-35
-   H2              2.761e-35   2.788e-35   -34.559   -34.555     0.004     28.59
-O(0)          1.935e-15
-   O2              9.674e-16   9.766e-16   -15.014   -15.010     0.004     32.07
+Ca            1.365e-02
+   Ca+2            8.030e-03   4.103e-03    -2.095    -2.387    -0.292    -17.71
+   CaSO4           5.620e-03   5.639e-03    -2.250    -2.249     0.001      9.30
+   CaHSO4+         8.742e-09   7.329e-09    -8.058    -8.135    -0.077     (0)  
+   CaOH+           4.205e-09   3.525e-09    -8.376    -8.453    -0.077     (0)  
+H(0)          5.546e-35
+   H2              2.773e-35   2.794e-35   -34.557   -34.554     0.003     28.59
+O(0)          2.651e-15
+   O2              1.326e-15   1.336e-15   -14.878   -14.874     0.003     32.07
 S(-2)         0.000e+00
-   HS-             0.000e+00   0.000e+00  -104.272  -104.360    -0.088     21.34
-   H2S             0.000e+00   0.000e+00  -104.430  -104.426     0.004     41.34
-   S-2             0.000e+00   0.000e+00  -109.459  -109.785    -0.325     (0)  
-   (H2S)2          0.000e+00   0.000e+00  -209.888  -209.884     0.004     28.59
-S(6)          1.524e-02
-   SO4-2           1.021e-02   4.808e-03    -1.991    -2.318    -0.327     22.36
-   CaSO4           5.031e-03   5.078e-03    -2.298    -2.294     0.004      8.25
-   HSO4-           2.059e-07   1.698e-07    -6.686    -6.770    -0.084     41.52
-   CaHSO4+         1.214e-08   1.001e-08    -7.916    -8.000    -0.084     (0)  
+   HS-             0.000e+00   0.000e+00  -104.334  -104.414    -0.080     21.32
+   H2S             0.000e+00   0.000e+00  -104.466  -104.463     0.003     41.34
+   S-2             0.000e+00   0.000e+00  -109.559  -109.856    -0.297     (0)  
+   (H2S)2          0.000e+00   0.000e+00  -209.961  -209.958     0.003     28.59
+S(6)          1.365e-02
+   SO4-2           8.030e-03   4.041e-03    -2.095    -2.394    -0.298     16.55
+   CaSO4           5.620e-03   5.639e-03    -2.250    -2.249     0.001      9.30
+   HSO4-           1.772e-07   1.486e-07    -6.751    -6.828    -0.077     41.49
+   CaHSO4+         8.742e-09   7.329e-09    -8.058    -8.135    -0.077     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(326 K,   1 atm)
 
-  Anhydrite        -0.01     -4.63   -4.61  CaSO4
-  Gypsum            0.00     -4.63   -4.63  CaSO4:2H2O
+  Anhydrite         0.00     -4.78   -4.78  CaSO4
+  Gypsum           -0.06     -4.78   -4.73  CaSO4:2H2O
   H2(g)           -31.42    -34.55   -3.14  H2
   H2O(g)           -0.85     -0.00    0.85  H2O
-  H2S(g)         -103.18   -111.09   -7.91  H2S
-  O2(g)           -11.97    -15.01   -3.04  O2
-  Sulfur          -77.42    -73.13    4.28  S
+  H2S(g)         -103.21   -111.13   -7.91  H2S
+  O2(g)           -11.83    -14.87   -3.04  O2
+  Sulfur          -77.45    -73.17    4.28  S
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -2531,74 +2531,74 @@ Using temperature 1.
                                                       Moles in assemblage
 Phase               SI  log IAP  log K(T, P)   Initial       Final       Delta
 
-Anhydrite        -0.00    -4.63     -4.63    1.000e+00           0  -1.000e+00
-Gypsum            0.00    -4.63     -4.63    1.000e+00   1.985e+00   9.853e-01
+Anhydrite         0.00    -4.80     -4.80    1.000e+00   1.986e+00   9.861e-01
+Gypsum           -0.06    -4.80     -4.73    1.000e+00           0  -1.000e+00
 
 -----------------------------Solution composition------------------------------
 
 	Elements           Molality       Moles
 
-	Ca                1.520e-02   1.466e-02
-	S                 1.520e-02   1.466e-02
+	Ca                1.340e-02   1.388e-02
+	S                 1.340e-02   1.388e-02
 
 ----------------------------Description of solution----------------------------
 
-                                       pH  =   6.722      Charge balance
-                                       pe  =  -1.622      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  54°C)  = 4187
-                          Density (g/cm³)  =   0.98812
-                               Volume (L)  =   0.97811
-                        Viscosity (mPa s)  =   0.51684
+                                       pH  =   6.702      Charge balance
+                                       pe  =   8.875      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm,  54°C)  = 3096
+                          Density (g/cm³)  =   0.98793
+                               Volume (L)  =   1.05061
+                        Viscosity (mPa s)  =   0.51634
                         Activity of water  =   1.000
-                 Ionic strength (mol/kgw)  =   4.071e-02
-                       Mass of water (kg)  =   9.645e-01
-                 Total alkalinity (eq/kg)  =   1.261e-09
+                 Ionic strength (mol/kgw)  =   3.132e-02
+                       Mass of water (kg)  =   1.036e+00
+                 Total alkalinity (eq/kg)  =   1.174e-09
                          Temperature (°C)  =  54.00
-                  Electrical balance (eq)  =  -1.216e-09
+                  Electrical balance (eq)  =  -1.217e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  53
-                                  Total H  = 1.070711e+02
-                                  Total O  = 5.359420e+01
+                               Iterations  =  18
+                                  Total H  = 1.150124e+02
+                                  Total O  = 5.756175e+01
 
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
    Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
-   OH-             4.461e-07   3.642e-07    -6.351    -6.439    -0.088     -3.59
-   H+              2.218e-07   1.898e-07    -6.654    -6.722    -0.068      0.00
+   OH-             4.180e-07   3.484e-07    -6.379    -6.458    -0.079     -3.63
+   H+              2.290e-07   1.984e-07    -6.640    -6.702    -0.062      0.00
    H2O             5.551e+01   9.996e-01     1.744    -0.000     0.000     18.27
-Ca            1.520e-02
-   Ca+2            1.018e-02   4.884e-03    -1.992    -2.311    -0.319    -17.65
-   CaSO4           5.027e-03   5.074e-03    -2.299    -2.295     0.004      8.27
-   CaHSO4+         1.266e-08   1.043e-08    -7.898    -7.982    -0.084     (0)  
-   CaOH+           5.180e-09   4.270e-09    -8.286    -8.370    -0.084     (0)  
-H(0)          6.798e-14
-   H2              3.399e-14   3.431e-14   -13.469   -13.465     0.004     28.59
-O(0)          0.000e+00
-   O2              0.000e+00   0.000e+00   -56.926   -56.922     0.004     32.11
-S(-2)         1.656e-20
-   HS-             9.743e-21   7.956e-21   -20.011   -20.099    -0.088     21.34
-   H2S             6.816e-21   6.880e-21   -20.166   -20.162     0.004     41.47
-   S-2             6.550e-26   3.095e-26   -25.184   -25.509    -0.326     (0)  
-   (H2S)2          0.000e+00   0.000e+00   -41.354   -41.350     0.004     28.52
-S(6)          1.520e-02
-   SO4-2           1.018e-02   4.791e-03    -1.992    -2.320    -0.327     22.34
-   CaSO4           5.027e-03   5.074e-03    -2.299    -2.295     0.004      8.27
-   HSO4-           2.155e-07   1.777e-07    -6.666    -6.750    -0.084     41.53
-   CaHSO4+         1.266e-08   1.043e-08    -7.898    -7.982    -0.084     (0)  
+Ca            1.340e-02
+   Ca+2            7.831e-03   4.021e-03    -2.106    -2.396    -0.289    -17.73
+   CaSO4           5.569e-03   5.587e-03    -2.254    -2.253     0.001      9.36
+   CaHSO4+         8.844e-09   7.425e-09    -8.053    -8.129    -0.076     (0)  
+   CaOH+           4.005e-09   3.362e-09    -8.397    -8.473    -0.076     (0)  
+H(0)          7.547e-35
+   H2              3.774e-35   3.801e-35   -34.423   -34.420     0.003     28.59
+O(0)          2.655e-15
+   O2              1.328e-15   1.337e-15   -14.877   -14.874     0.003     32.11
+S(-2)         0.000e+00
+   HS-             0.000e+00   0.000e+00  -103.906  -103.985    -0.079     21.31
+   H2S             0.000e+00   0.000e+00  -104.032  -104.029     0.003     41.47
+   S-2             0.000e+00   0.000e+00  -109.120  -109.414    -0.295     (0)  
+   (H2S)2          0.000e+00   0.000e+00  -209.086  -209.083     0.003     28.52
+S(6)          1.340e-02
+   SO4-2           7.831e-03   3.962e-03    -2.106    -2.402    -0.296     16.55
+   CaSO4           5.569e-03   5.587e-03    -2.254    -2.253     0.001      9.36
+   HSO4-           1.830e-07   1.536e-07    -6.738    -6.814    -0.076     41.50
+   CaHSO4+         8.844e-09   7.425e-09    -8.053    -8.129    -0.076     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(327 K,   1 atm)
 
-  Anhydrite        -0.00     -4.63   -4.63  CaSO4
-  Gypsum            0.00     -4.63   -4.63  CaSO4:2H2O
-  H2(g)           -10.33    -13.46   -3.14  H2
+  Anhydrite         0.00     -4.80   -4.80  CaSO4
+  Gypsum           -0.06     -4.80   -4.73  CaSO4:2H2O
+  H2(g)           -31.28    -34.42   -3.14  H2
   H2O(g)           -0.83     -0.00    0.83  H2O
-  H2S(g)          -18.91    -26.82   -7.91  H2S
-  O2(g)           -53.88    -56.92   -3.05  O2
-  Sulfur          -14.23     -9.96    4.26  S
+  H2S(g)         -102.77   -110.69   -7.91  H2S
+  O2(g)           -11.83    -14.87   -3.05  O2
+  Sulfur          -77.14    -72.87    4.26  S
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -2614,26 +2614,26 @@ Using temperature 1.
                                                       Moles in assemblage
 Phase               SI  log IAP  log K(T, P)   Initial       Final       Delta
 
-Anhydrite         0.00    -4.64     -4.64    1.000e+00   1.984e+00   9.845e-01
-Gypsum           -0.01    -4.64     -4.63    1.000e+00           0  -1.000e+00
+Anhydrite         0.00    -4.82     -4.82    1.000e+00   1.986e+00   9.864e-01
+Gypsum           -0.07    -4.82     -4.74    1.000e+00           0  -1.000e+00
 
 -----------------------------Solution composition------------------------------
 
 	Elements           Molality       Moles
 
-	Ca                1.500e-02   1.554e-02
-	S                 1.500e-02   1.554e-02
+	Ca                1.315e-02   1.363e-02
+	S                 1.315e-02   1.363e-02
 
 ----------------------------Description of solution----------------------------
 
-                                       pH  =   6.711      Charge balance
-                                       pe  =   8.832      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  55°C)  = 4201
-                          Density (g/cm³)  =   0.98762
-                               Volume (L)  =   1.05117
-                        Viscosity (mPa s)  =   0.50859
+                                       pH  =   6.691      Charge balance
+                                       pe  =   8.819      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm,  55°C)  = 3070
+                          Density (g/cm³)  =   0.98741
+                               Volume (L)  =   1.05112
+                        Viscosity (mPa s)  =   0.50806
                         Activity of water  =   1.000
-                 Ionic strength (mol/kgw)  =   4.020e-02
+                 Ionic strength (mol/kgw)  =   3.054e-02
                        Mass of water (kg)  =   1.036e+00
                  Total alkalinity (eq/kg)  =   1.174e-09
                          Temperature (°C)  =  55.00
@@ -2641,47 +2641,47 @@ Gypsum           -0.01    -4.64     -4.63    1.000e+00           0  -1.000e+00
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
                                Iterations  =  18
                                   Total H  = 1.150124e+02
-                                  Total O  = 5.756840e+01
+                                  Total O  = 5.756072e+01
 
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
    Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
-   OH-             4.606e-07   3.763e-07    -6.337    -6.424    -0.088     -3.60
-   H+              2.272e-07   1.944e-07    -6.644    -6.711    -0.068      0.00
+   OH-             4.301e-07   3.591e-07    -6.366    -6.445    -0.078     -3.65
+   H+              2.350e-07   2.038e-07    -6.629    -6.691    -0.062      0.00
    H2O             5.551e+01   9.996e-01     1.744    -0.000     0.000     18.28
-Ca            1.500e-02
-   Ca+2            1.005e-02   4.833e-03    -1.998    -2.316    -0.318    -17.67
-   CaSO4           4.953e-03   4.999e-03    -2.305    -2.301     0.004      8.29
-   CaHSO4+         1.303e-08   1.074e-08    -7.885    -7.969    -0.084     (0)  
-   CaOH+           5.000e-09   4.123e-09    -8.301    -8.385    -0.084     (0)  
-H(0)          8.750e-35
-   H2              4.375e-35   4.416e-35   -34.359   -34.355     0.004     28.58
-O(0)          2.650e-15
-   O2              1.325e-15   1.337e-15   -14.878   -14.874     0.004     32.16
+Ca            1.315e-02
+   Ca+2            7.636e-03   3.940e-03    -2.117    -2.404    -0.287    -17.74
+   CaSO4           5.517e-03   5.534e-03    -2.258    -2.257     0.001      9.41
+   CaHSO4+         8.946e-09   7.520e-09    -8.048    -8.124    -0.075     (0)  
+   CaOH+           3.816e-09   3.208e-09    -8.418    -8.494    -0.075     (0)  
+H(0)          1.026e-34
+   H2              5.130e-35   5.166e-35   -34.290   -34.287     0.003     28.58
+O(0)          2.652e-15
+   O2              1.326e-15   1.336e-15   -14.877   -14.874     0.003     32.16
 S(-2)         0.000e+00
-   HS-             0.000e+00   0.000e+00  -103.675  -103.763    -0.088     21.34
-   H2S             0.000e+00   0.000e+00  -103.826  -103.822     0.004     41.61
-   S-2             0.000e+00   0.000e+00  -108.834  -109.159    -0.325     (0)  
-   (H2S)2          0.000e+00   0.000e+00  -208.667  -208.663     0.004     28.46
-S(6)          1.500e-02
-   SO4-2           1.005e-02   4.742e-03    -1.998    -2.324    -0.326     22.28
-   CaSO4           4.953e-03   4.999e-03    -2.305    -2.301     0.004      8.29
-   HSO4-           2.242e-07   1.849e-07    -6.649    -6.733    -0.084     41.54
-   CaHSO4+         1.303e-08   1.074e-08    -7.885    -7.969    -0.084     (0)  
+   HS-             0.000e+00   0.000e+00  -103.479  -103.557    -0.078     21.31
+   H2S             0.000e+00   0.000e+00  -103.599  -103.596     0.003     41.61
+   S-2             0.000e+00   0.000e+00  -108.681  -108.973    -0.292     (0)  
+   (H2S)2          0.000e+00   0.000e+00  -208.214  -208.210     0.003     28.46
+S(6)          1.315e-02
+   SO4-2           7.636e-03   3.884e-03    -2.117    -2.411    -0.294     16.54
+   CaSO4           5.517e-03   5.534e-03    -2.258    -2.257     0.001      9.41
+   HSO4-           1.888e-07   1.587e-07    -6.724    -6.799    -0.075     41.51
+   CaHSO4+         8.946e-09   7.520e-09    -8.048    -8.124    -0.075     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(328 K,   1 atm)
 
-  Anhydrite         0.00     -4.64   -4.64  CaSO4
-  Gypsum           -0.01     -4.64   -4.63  CaSO4:2H2O
-  H2(g)           -31.22    -34.35   -3.14  H2
+  Anhydrite         0.00     -4.82   -4.82  CaSO4
+  Gypsum           -0.07     -4.82   -4.74  CaSO4:2H2O
+  H2(g)           -31.15    -34.29   -3.14  H2
   H2O(g)           -0.81     -0.00    0.81  H2O
-  H2S(g)         -102.56   -110.47   -7.92  H2S
+  H2S(g)         -102.33   -110.25   -7.92  H2S
   O2(g)           -11.83    -14.87   -3.05  O2
-  Sulfur          -76.98    -72.74    4.25  S
+  Sulfur          -76.82    -72.58    4.25  S
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -2697,26 +2697,26 @@ Using temperature 1.
                                                       Moles in assemblage
 Phase               SI  log IAP  log K(T, P)   Initial       Final       Delta
 
-Anhydrite         0.00    -4.65     -4.65    1.000e+00   1.985e+00   9.848e-01
-Gypsum           -0.02    -4.65     -4.64    1.000e+00           0  -1.000e+00
+Anhydrite         0.00    -4.83     -4.83    1.000e+00   1.987e+00   9.866e-01
+Gypsum           -0.08    -4.83     -4.75    1.000e+00           0  -1.000e+00
 
 -----------------------------Solution composition------------------------------
 
 	Elements           Molality       Moles
 
-	Ca                1.470e-02   1.523e-02
-	S                 1.470e-02   1.523e-02
+	Ca                1.291e-02   1.338e-02
+	S                 1.291e-02   1.338e-02
 
 ----------------------------Description of solution----------------------------
 
-                                       pH  =   6.700      Charge balance
-                                       pe  =   8.805      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  56°C)  = 4190
-                          Density (g/cm³)  =   0.98709
-                               Volume (L)  =   1.05168
-                        Viscosity (mPa s)  =   0.50054
+                                       pH  =   6.679      Charge balance
+                                       pe  =   8.793      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm,  56°C)  = 3043
+                          Density (g/cm³)  =   0.98689
+                               Volume (L)  =   1.05164
+                        Viscosity (mPa s)  =   0.50001
                         Activity of water  =   1.000
-                 Ionic strength (mol/kgw)  =   3.946e-02
+                 Ionic strength (mol/kgw)  =   2.978e-02
                        Mass of water (kg)  =   1.036e+00
                  Total alkalinity (eq/kg)  =   1.174e-09
                          Temperature (°C)  =  56.00
@@ -2724,47 +2724,47 @@ Gypsum           -0.02    -4.65     -4.64    1.000e+00           0  -1.000e+00
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
                                Iterations  =  18
                                   Total H  = 1.150124e+02
-                                  Total O  = 5.756715e+01
+                                  Total O  = 5.755972e+01
 
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
    Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
-   OH-             4.748e-07   3.883e-07    -6.324    -6.411    -0.087     -3.62
-   H+              2.328e-07   1.993e-07    -6.633    -6.700    -0.067      0.00
-   H2O             5.551e+01   9.996e-01     1.744    -0.000     0.000     18.29
-Ca            1.470e-02
-   Ca+2            9.866e-03   4.760e-03    -2.006    -2.322    -0.317    -17.68
-   CaSO4           4.838e-03   4.882e-03    -2.315    -2.311     0.004      8.31
-   CaHSO4+         1.330e-08   1.098e-08    -7.876    -7.960    -0.083     (0)  
-   CaOH+           4.799e-09   3.961e-09    -8.319    -8.402    -0.083     (0)  
-H(0)          1.034e-34
-   H2              5.168e-35   5.215e-35   -34.287   -34.283     0.004     28.58
-O(0)          3.503e-15
-   O2              1.752e-15   1.768e-15   -14.757   -14.753     0.004     32.20
+   OH-             4.425e-07   3.700e-07    -6.354    -6.432    -0.078     -3.66
+   H+              2.411e-07   2.092e-07    -6.618    -6.679    -0.062      0.00
+   H2O             5.551e+01   9.997e-01     1.744    -0.000     0.000     18.29
+Ca            1.291e-02
+   Ca+2            7.446e-03   3.861e-03    -2.128    -2.413    -0.285    -17.76
+   CaSO4           5.464e-03   5.481e-03    -2.262    -2.261     0.001      9.46
+   CaHSO4+         9.046e-09   7.615e-09    -8.044    -8.118    -0.075     (0)  
+   CaOH+           3.637e-09   3.061e-09    -8.439    -8.514    -0.075     (0)  
+H(0)          1.209e-34
+   H2              6.046e-35   6.087e-35   -34.219   -34.216     0.003     28.58
+O(0)          3.508e-15
+   O2              1.754e-15   1.766e-15   -14.756   -14.753     0.003     32.20
 S(-2)         0.000e+00
-   HS-             0.000e+00   0.000e+00  -103.490  -103.577    -0.087     21.34
-   H2S             0.000e+00   0.000e+00  -103.636  -103.632     0.004     41.74
-   S-2             0.000e+00   0.000e+00  -108.636  -108.959    -0.323     (0)  
-   (H2S)2          0.000e+00   0.000e+00  -208.280  -208.276     0.004     28.39
-S(6)          1.470e-02
-   SO4-2           9.866e-03   4.672e-03    -2.006    -2.330    -0.325     22.21
-   CaSO4           4.838e-03   4.882e-03    -2.315    -2.311     0.004      8.31
-   HSO4-           2.323e-07   1.918e-07    -6.634    -6.717    -0.083     41.55
-   CaHSO4+         1.330e-08   1.098e-08    -7.876    -7.960    -0.083     (0)  
+   HS-             0.000e+00   0.000e+00  -103.299  -103.376    -0.078     21.30
+   H2S             0.000e+00   0.000e+00  -103.413  -103.410     0.003     41.74
+   S-2             0.000e+00   0.000e+00  -108.490  -108.780    -0.290     (0)  
+   (H2S)2          0.000e+00   0.000e+00  -207.836  -207.833     0.003     28.39
+S(6)          1.291e-02
+   SO4-2           7.446e-03   3.807e-03    -2.128    -2.419    -0.291     16.52
+   CaSO4           5.464e-03   5.481e-03    -2.262    -2.261     0.001      9.46
+   HSO4-           1.949e-07   1.640e-07    -6.710    -6.785    -0.075     41.52
+   CaHSO4+         9.046e-09   7.615e-09    -8.044    -8.118    -0.075     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(329 K,   1 atm)
 
-  Anhydrite         0.00     -4.65   -4.65  CaSO4
-  Gypsum           -0.02     -4.65   -4.64  CaSO4:2H2O
-  H2(g)           -31.14    -34.28   -3.14  H2
+  Anhydrite         0.00     -4.83   -4.83  CaSO4
+  Gypsum           -0.08     -4.83   -4.75  CaSO4:2H2O
+  H2(g)           -31.08    -34.22   -3.14  H2
   H2O(g)           -0.79     -0.00    0.79  H2O
-  H2S(g)         -102.36   -110.28   -7.92  H2S
+  H2S(g)         -102.14   -110.06   -7.92  H2S
   O2(g)           -11.70    -14.75   -3.05  O2
-  Sulfur          -76.85    -72.62    4.23  S
+  Sulfur          -76.69    -72.47    4.23  S
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -2780,26 +2780,26 @@ Using temperature 1.
                                                       Moles in assemblage
 Phase               SI  log IAP  log K(T, P)   Initial       Final       Delta
 
-Anhydrite         0.00    -4.67     -4.67    1.000e+00   1.985e+00   9.851e-01
-Gypsum           -0.03    -4.67     -4.64    1.000e+00           0  -1.000e+00
+Anhydrite         0.00    -4.85     -4.85    1.000e+00   1.987e+00   9.869e-01
+Gypsum           -0.09    -4.85     -4.76    1.000e+00           0  -1.000e+00
 
 -----------------------------Solution composition------------------------------
 
 	Elements           Molality       Moles
 
-	Ca                1.441e-02   1.493e-02
-	S                 1.441e-02   1.493e-02
+	Ca                1.267e-02   1.313e-02
+	S                 1.267e-02   1.313e-02
 
 ----------------------------Description of solution----------------------------
 
-                                       pH  =   6.690      Charge balance
-                                       pe  =   8.748      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  57°C)  = 4178
-                          Density (g/cm³)  =   0.98656
-                               Volume (L)  =   1.05221
-                        Viscosity (mPa s)  =   0.49270
+                                       pH  =   6.668      Charge balance
+                                       pe  =   8.664      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm,  57°C)  = 3015
+                          Density (g/cm³)  =   0.98636
+                               Volume (L)  =   1.05217
+                        Viscosity (mPa s)  =   0.49216
                         Activity of water  =   1.000
-                 Ionic strength (mol/kgw)  =   3.874e-02
+                 Ionic strength (mol/kgw)  =   2.904e-02
                        Mass of water (kg)  =   1.036e+00
                  Total alkalinity (eq/kg)  =   1.174e-09
                          Temperature (°C)  =  57.00
@@ -2807,47 +2807,47 @@ Gypsum           -0.03    -4.67     -4.64    1.000e+00           0  -1.000e+00
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
                                Iterations  =  18
                                   Total H  = 1.150124e+02
-                                  Total O  = 5.756593e+01
+                                  Total O  = 5.755873e+01
 
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
    Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
-   OH-             4.893e-07   4.006e-07    -6.310    -6.397    -0.087     -3.64
-   H+              2.385e-07   2.043e-07    -6.623    -6.690    -0.067      0.00
-   H2O             5.551e+01   9.996e-01     1.744    -0.000     0.000     18.30
-Ca            1.441e-02
-   Ca+2            9.684e-03   4.689e-03    -2.014    -2.329    -0.315    -17.70
-   CaSO4           4.725e-03   4.767e-03    -2.326    -2.322     0.004      8.32
-   CaHSO4+         1.357e-08   1.121e-08    -7.868    -7.950    -0.083     (0)  
-   CaOH+           4.607e-09   3.806e-09    -8.337    -8.419    -0.083     (0)  
-H(0)          1.400e-34
-   H2              7.001e-35   7.064e-35   -34.155   -34.151     0.004     28.58
-O(0)          3.507e-15
-   O2              1.754e-15   1.769e-15   -14.756   -14.752     0.004     32.25
+   OH-             4.552e-07   3.812e-07    -6.342    -6.419    -0.077     -3.68
+   H+              2.473e-07   2.148e-07    -6.607    -6.668    -0.061      0.00
+   H2O             5.551e+01   9.997e-01     1.744    -0.000     0.000     18.30
+Ca            1.267e-02
+   Ca+2            7.260e-03   3.783e-03    -2.139    -2.422    -0.283    -17.78
+   CaSO4           5.411e-03   5.427e-03    -2.267    -2.265     0.001      9.51
+   CaHSO4+         9.146e-09   7.708e-09    -8.039    -8.113    -0.074     (0)  
+   CaOH+           3.467e-09   2.922e-09    -8.460    -8.534    -0.074     (0)  
+H(0)          2.285e-34
+   H2              1.142e-34   1.150e-34   -33.942   -33.939     0.003     28.58
+O(0)          1.797e-15
+   O2              8.986e-16   9.047e-16   -15.046   -15.044     0.003     32.25
 S(-2)         0.000e+00
-   HS-             0.000e+00   0.000e+00  -103.066  -103.153    -0.087     21.33
-   H2S             0.000e+00   0.000e+00  -103.207  -103.203     0.004     41.86
-   S-2             0.000e+00   0.000e+00  -108.200  -108.521    -0.321     (0)  
-   (H2S)2          0.000e+00   0.000e+00  -207.416  -207.412     0.004     28.32
-S(6)          1.441e-02
-   SO4-2           9.684e-03   4.603e-03    -2.014    -2.337    -0.323     22.13
-   CaSO4           4.725e-03   4.767e-03    -2.326    -2.322     0.004      8.32
-   HSO4-           2.407e-07   1.989e-07    -6.619    -6.701    -0.083     41.56
-   CaHSO4+         1.357e-08   1.121e-08    -7.868    -7.950    -0.083     (0)  
+   HS-             0.000e+00   0.000e+00  -102.298  -102.376    -0.077     21.30
+   H2S             0.000e+00   0.000e+00  -102.407  -102.404     0.003     41.86
+   S-2             0.000e+00   0.000e+00  -107.478  -107.766    -0.288     (0)  
+   (H2S)2          0.000e+00   0.000e+00  -205.817  -205.814     0.003     28.32
+S(6)          1.267e-02
+   SO4-2           7.260e-03   3.732e-03    -2.139    -2.428    -0.289     16.51
+   CaSO4           5.411e-03   5.427e-03    -2.267    -2.265     0.001      9.51
+   HSO4-           2.011e-07   1.695e-07    -6.697    -6.771    -0.074     41.53
+   CaHSO4+         9.146e-09   7.708e-09    -8.039    -8.113    -0.074     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(330 K,   1 atm)
 
-  Anhydrite         0.00     -4.67   -4.67  CaSO4
-  Gypsum           -0.03     -4.67   -4.64  CaSO4:2H2O
-  H2(g)           -31.01    -34.15   -3.14  H2
+  Anhydrite         0.00     -4.85   -4.85  CaSO4
+  Gypsum           -0.09     -4.85   -4.76  CaSO4:2H2O
+  H2(g)           -30.80    -33.94   -3.14  H2
   H2O(g)           -0.77     -0.00    0.77  H2O
-  H2S(g)         -101.93   -109.84   -7.92  H2S
-  O2(g)           -11.70    -14.75   -3.06  O2
-  Sulfur          -76.53    -72.33    4.21  S
+  H2S(g)         -101.13   -109.04   -7.92  H2S
+  O2(g)           -11.99    -15.04   -3.06  O2
+  Sulfur          -75.95    -71.74    4.21  S
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -2863,74 +2863,74 @@ Using temperature 1.
                                                       Moles in assemblage
 Phase               SI  log IAP  log K(T, P)   Initial       Final       Delta
 
-Anhydrite         0.00    -4.68     -4.68    1.000e+00   1.985e+00   9.854e-01
-Gypsum           -0.04    -4.68     -4.64    1.000e+00           0  -1.000e+00
+Anhydrite         0.00    -4.87     -4.87    1.000e+00   1.987e+00   9.871e-01
+Gypsum           -0.10    -4.87     -4.77    1.000e+00           0  -1.000e+00
 
 -----------------------------Solution composition------------------------------
 
 	Elements           Molality       Moles
 
-	Ca                1.412e-02   1.463e-02
-	S                 1.412e-02   1.463e-02
+	Ca                1.244e-02   1.288e-02
+	S                 1.244e-02   1.288e-02
 
 ----------------------------Description of solution----------------------------
 
-                                       pH  =   6.679      Charge balance
-                                       pe  =   8.661      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  58°C)  = 4165
-                          Density (g/cm³)  =   0.98602
-                               Volume (L)  =   1.05274
-                        Viscosity (mPa s)  =   0.48506
+                                       pH  =   6.657      Charge balance
+                                       pe  =   8.652      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm,  58°C)  = 2987
+                          Density (g/cm³)  =   0.98583
+                               Volume (L)  =   1.05270
+                        Viscosity (mPa s)  =   0.48452
                         Activity of water  =   1.000
-                 Ionic strength (mol/kgw)  =   3.802e-02
+                 Ionic strength (mol/kgw)  =   2.832e-02
                        Mass of water (kg)  =   1.036e+00
                  Total alkalinity (eq/kg)  =   1.174e-09
                          Temperature (°C)  =  58.00
                   Electrical balance (eq)  =  -1.216e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  17
+                               Iterations  =  14
                                   Total H  = 1.150124e+02
-                                  Total O  = 5.756472e+01
+                                  Total O  = 5.755776e+01
 
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
    Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
-   OH-             5.041e-07   4.132e-07    -6.298    -6.384    -0.086     -3.66
-   H+              2.442e-07   2.094e-07    -6.612    -6.679    -0.067      0.00
-   H2O             5.551e+01   9.996e-01     1.744    -0.000     0.000     18.31
-Ca            1.412e-02
-   Ca+2            9.505e-03   4.618e-03    -2.022    -2.336    -0.314    -17.72
-   CaSO4           4.613e-03   4.654e-03    -2.336    -2.332     0.004      8.34
-   CaHSO4+         1.384e-08   1.144e-08    -7.859    -7.941    -0.082     (0)  
-   CaOH+           4.424e-09   3.658e-09    -8.354    -8.437    -0.082     (0)  
-H(0)          2.180e-34
-   H2              1.090e-34   1.100e-34   -33.962   -33.959     0.004     28.58
-O(0)          2.648e-15
-   O2              1.324e-15   1.335e-15   -14.878   -14.874     0.004     32.29
+   OH-             4.681e-07   3.925e-07    -6.330    -6.406    -0.076     -3.70
+   H+              2.535e-07   2.205e-07    -6.596    -6.657    -0.061      0.00
+   H2O             5.551e+01   9.997e-01     1.744    -0.000     0.000     18.31
+Ca            1.244e-02
+   Ca+2            7.079e-03   3.707e-03    -2.150    -2.431    -0.281    -17.80
+   CaSO4           5.358e-03   5.374e-03    -2.271    -2.270     0.001      9.56
+   CaHSO4+         9.244e-09   7.801e-09    -8.034    -8.108    -0.074     (0)  
+   CaOH+           3.306e-09   2.790e-09    -8.481    -8.554    -0.074     (0)  
+H(0)          2.520e-34
+   H2              1.260e-34   1.268e-34   -33.900   -33.897     0.003     28.58
+O(0)          2.690e-15
+   O2              1.345e-15   1.354e-15   -14.871   -14.869     0.003     32.29
 S(-2)         0.000e+00
-   HS-             0.000e+00   0.000e+00  -102.399  -102.485    -0.086     21.32
-   H2S             0.000e+00   0.000e+00  -102.535  -102.531     0.004     41.99
-   S-2             0.000e+00   0.000e+00  -107.521  -107.840    -0.320     (0)  
-   (H2S)2          0.000e+00   0.000e+00  -206.066  -206.062     0.004     28.25
-S(6)          1.412e-02
-   SO4-2           9.504e-03   4.535e-03    -2.022    -2.343    -0.321     22.05
-   CaSO4           4.613e-03   4.654e-03    -2.336    -2.332     0.004      8.34
-   HSO4-           2.493e-07   2.061e-07    -6.603    -6.686    -0.082     41.57
-   CaHSO4+         1.384e-08   1.144e-08    -7.859    -7.941    -0.082     (0)  
+   HS-             0.000e+00   0.000e+00  -102.233  -102.309    -0.076     21.29
+   H2S             0.000e+00   0.000e+00  -102.336  -102.333     0.003     41.99
+   S-2             0.000e+00   0.000e+00  -107.401  -107.687    -0.286     (0)  
+   (H2S)2          0.000e+00   0.000e+00  -205.668  -205.665     0.003     28.25
+S(6)          1.244e-02
+   SO4-2           7.079e-03   3.658e-03    -2.150    -2.437    -0.287     16.48
+   CaSO4           5.358e-03   5.374e-03    -2.271    -2.270     0.001      9.56
+   HSO4-           2.074e-07   1.750e-07    -6.683    -6.757    -0.074     41.54
+   CaHSO4+         9.244e-09   7.801e-09    -8.034    -8.108    -0.074     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(331 K,   1 atm)
 
-  Anhydrite         0.00     -4.68   -4.68  CaSO4
-  Gypsum           -0.04     -4.68   -4.64  CaSO4:2H2O
-  H2(g)           -30.82    -33.96   -3.14  H2
+  Anhydrite         0.00     -4.87   -4.87  CaSO4
+  Gypsum           -0.10     -4.87   -4.77  CaSO4:2H2O
+  H2(g)           -30.76    -33.90   -3.14  H2
   H2O(g)           -0.75     -0.00    0.75  H2O
-  H2S(g)         -101.25   -109.16   -7.92  H2S
-  O2(g)           -11.82    -14.87   -3.06  O2
-  Sulfur          -76.04    -71.85    4.19  S
+  H2S(g)         -101.05   -108.97   -7.92  H2S
+  O2(g)           -11.81    -14.87   -3.06  O2
+  Sulfur          -75.90    -71.71    4.19  S
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -2946,74 +2946,74 @@ Using temperature 1.
                                                       Moles in assemblage
 Phase               SI  log IAP  log K(T, P)   Initial       Final       Delta
 
-Anhydrite         0.00    -4.69     -4.69    1.000e+00   1.986e+00   9.857e-01
-Gypsum           -0.04    -4.69     -4.65    1.000e+00           0  -1.000e+00
+Anhydrite         0.00    -4.89     -4.89    1.000e+00   1.987e+00   9.874e-01
+Gypsum           -0.11    -4.89     -4.78    1.000e+00           0  -1.000e+00
 
 -----------------------------Solution composition------------------------------
 
 	Elements           Molality       Moles
 
-	Ca                1.383e-02   1.433e-02
-	S                 1.383e-02   1.433e-02
+	Ca                1.221e-02   1.265e-02
+	S                 1.221e-02   1.265e-02
 
 ----------------------------Description of solution----------------------------
 
-                                       pH  =   6.669      Charge balance
-                                       pe  =   8.605      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  59°C)  = 4151
-                          Density (g/cm³)  =   0.98548
-                               Volume (L)  =   1.05328
-                        Viscosity (mPa s)  =   0.47762
+                                       pH  =   6.646      Charge balance
+                                       pe  =   8.597      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm,  59°C)  = 2959
+                          Density (g/cm³)  =   0.98530
+                               Volume (L)  =   1.05324
+                        Viscosity (mPa s)  =   0.47707
                         Activity of water  =   1.000
-                 Ionic strength (mol/kgw)  =   3.731e-02
+                 Ionic strength (mol/kgw)  =   2.761e-02
                        Mass of water (kg)  =   1.036e+00
                  Total alkalinity (eq/kg)  =   1.174e-09
                          Temperature (°C)  =  59.00
-                  Electrical balance (eq)  =  -1.216e-09
+                  Electrical balance (eq)  =  -1.215e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  17
+                               Iterations  =  14
                                   Total H  = 1.150124e+02
-                                  Total O  = 5.756354e+01
+                                  Total O  = 5.755680e+01
 
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
    Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
-   OH-             5.192e-07   4.261e-07    -6.285    -6.370    -0.086     -3.68
-   H+              2.500e-07   2.145e-07    -6.602    -6.669    -0.067      0.00
-   H2O             5.551e+01   9.996e-01     1.744    -0.000     0.000     18.31
-Ca            1.383e-02
-   Ca+2            9.328e-03   4.548e-03    -2.030    -2.342    -0.312    -17.74
-   CaSO4           4.504e-03   4.543e-03    -2.346    -2.343     0.004      8.36
-   CaHSO4+         1.411e-08   1.168e-08    -7.850    -7.932    -0.082     (0)  
-   CaOH+           4.249e-09   3.517e-09    -8.372    -8.454    -0.082     (0)  
-H(0)          2.943e-34
-   H2              1.472e-34   1.484e-34   -33.832   -33.828     0.004     28.58
-O(0)          2.651e-15
-   O2              1.325e-15   1.337e-15   -14.878   -14.874     0.004     32.34
+   OH-             4.812e-07   4.041e-07    -6.318    -6.393    -0.076     -3.73
+   H+              2.599e-07   2.262e-07    -6.585    -6.646    -0.060      0.00
+   H2O             5.551e+01   9.997e-01     1.744    -0.000     0.000     18.31
+Ca            1.221e-02
+   Ca+2            6.902e-03   3.632e-03    -2.161    -2.440    -0.279    -17.83
+   CaSO4           5.304e-03   5.319e-03    -2.275    -2.274     0.001      9.60
+   CaHSO4+         9.341e-09   7.894e-09    -8.030    -8.103    -0.073     (0)  
+   CaOH+           3.153e-09   2.664e-09    -8.501    -8.574    -0.073     (0)  
+H(0)          3.400e-34
+   H2              1.700e-34   1.711e-34   -33.770   -33.767     0.003     28.58
+O(0)          2.676e-15
+   O2              1.338e-15   1.347e-15   -14.873   -14.871     0.003     32.34
 S(-2)         0.000e+00
-   HS-             0.000e+00   0.000e+00  -101.980  -102.066    -0.086     21.31
-   H2S             0.000e+00   0.000e+00  -102.111  -102.107     0.004     42.11
-   S-2             0.000e+00   0.000e+00  -107.090  -107.408    -0.318     (0)  
-   (H2S)2          0.000e+00   0.000e+00  -205.212  -205.208     0.004     28.18
-S(6)          1.383e-02
-   SO4-2           9.328e-03   4.468e-03    -2.030    -2.350    -0.320     21.96
-   CaSO4           4.504e-03   4.543e-03    -2.346    -2.343     0.004      8.36
-   HSO4-           2.581e-07   2.137e-07    -6.588    -6.670    -0.082     41.58
-   CaHSO4+         1.411e-08   1.168e-08    -7.850    -7.932    -0.082     (0)  
+   HS-             0.000e+00   0.000e+00  -101.816  -101.892    -0.076     21.28
+   H2S             0.000e+00   0.000e+00  -101.913  -101.910     0.003     42.11
+   S-2             0.000e+00   0.000e+00  -106.973  -107.257    -0.283     (0)  
+   (H2S)2          0.000e+00   0.000e+00  -204.817  -204.814     0.003     28.18
+S(6)          1.221e-02
+   SO4-2           6.902e-03   3.585e-03    -2.161    -2.445    -0.284     16.46
+   CaSO4           5.304e-03   5.319e-03    -2.275    -2.274     0.001      9.60
+   HSO4-           2.139e-07   1.808e-07    -6.670    -6.743    -0.073     41.54
+   CaHSO4+         9.341e-09   7.894e-09    -8.030    -8.103    -0.073     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(332 K,   1 atm)
 
-  Anhydrite         0.00     -4.69   -4.69  CaSO4
-  Gypsum           -0.04     -4.69   -4.65  CaSO4:2H2O
-  H2(g)           -30.69    -33.83   -3.14  H2
+  Anhydrite         0.00     -4.89   -4.89  CaSO4
+  Gypsum           -0.11     -4.89   -4.78  CaSO4:2H2O
+  H2(g)           -30.63    -33.77   -3.14  H2
   H2O(g)           -0.73     -0.00    0.73  H2O
-  H2S(g)         -100.82   -108.73   -7.92  H2S
+  H2S(g)         -100.62   -108.54   -7.92  H2S
   O2(g)           -11.81    -14.87   -3.06  O2
-  Sulfur          -75.73    -71.56    4.17  S
+  Sulfur          -75.59    -71.43    4.17  S
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -3029,74 +3029,74 @@ Using temperature 1.
                                                       Moles in assemblage
 Phase               SI  log IAP  log K(T, P)   Initial       Final       Delta
 
-Anhydrite         0.00    -4.71     -4.71    1.000e+00   1.986e+00   9.860e-01
-Gypsum           -0.05    -4.71     -4.65    1.000e+00           0  -1.000e+00
+Anhydrite         0.00    -4.90     -4.90    1.000e+00   1.988e+00   9.876e-01
+Gypsum           -0.12    -4.90     -4.79    1.000e+00           0  -1.000e+00
 
 -----------------------------Solution composition------------------------------
 
 	Elements           Molality       Moles
 
-	Ca                1.355e-02   1.404e-02
-	S                 1.355e-02   1.404e-02
+	Ca                1.198e-02   1.241e-02
+	S                 1.198e-02   1.241e-02
 
 ----------------------------Description of solution----------------------------
 
-                                       pH  =   6.658      Charge balance
-                                       pe  =   8.549      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  60°C)  = 4136
-                          Density (g/cm³)  =   0.98493
-                               Volume (L)  =   1.05382
-                        Viscosity (mPa s)  =   0.47036
+                                       pH  =   6.634      Charge balance
+                                       pe  =   8.543      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm,  60°C)  = 2931
+                          Density (g/cm³)  =   0.98475
+                               Volume (L)  =   1.05379
+                        Viscosity (mPa s)  =   0.46980
                         Activity of water  =   1.000
-                 Ionic strength (mol/kgw)  =   3.662e-02
+                 Ionic strength (mol/kgw)  =   2.692e-02
                        Mass of water (kg)  =   1.036e+00
                  Total alkalinity (eq/kg)  =   1.174e-09
                          Temperature (°C)  =  60.00
-                  Electrical balance (eq)  =  -1.217e-09
+                  Electrical balance (eq)  =  -1.215e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  17
+                               Iterations  =  14
                                   Total H  = 1.150124e+02
-                                  Total O  = 5.756238e+01
+                                  Total O  = 5.755586e+01
 
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
    Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
-   OH-             5.346e-07   4.392e-07    -6.272    -6.357    -0.085     -3.70
-   H+              2.559e-07   2.197e-07    -6.592    -6.658    -0.066      0.00
-   H2O             5.551e+01   9.996e-01     1.744    -0.000     0.000     18.32
-Ca            1.355e-02
-   Ca+2            9.155e-03   4.478e-03    -2.038    -2.349    -0.311    -17.76
-   CaSO4           4.397e-03   4.434e-03    -2.357    -2.353     0.004      8.37
-   CaHSO4+         1.439e-08   1.192e-08    -7.842    -7.924    -0.082     (0)  
-   CaOH+           4.081e-09   3.382e-09    -8.389    -8.471    -0.082     (0)  
-H(0)          3.967e-34
-   H2              1.983e-34   2.000e-34   -33.703   -33.699     0.004     28.58
-O(0)          2.652e-15
-   O2              1.326e-15   1.337e-15   -14.877   -14.874     0.004     32.38
+   OH-             4.945e-07   4.160e-07    -6.306    -6.381    -0.075     -3.75
+   H+              2.664e-07   2.320e-07    -6.575    -6.634    -0.060      0.00
+   H2O             5.551e+01   9.997e-01     1.744    -0.000     0.000     18.32
+Ca            1.198e-02
+   Ca+2            6.729e-03   3.559e-03    -2.172    -2.449    -0.277    -17.85
+   CaSO4           5.250e-03   5.265e-03    -2.280    -2.279     0.001      9.65
+   CaHSO4+         9.436e-09   7.985e-09    -8.025    -8.098    -0.073     (0)  
+   CaOH+           3.007e-09   2.545e-09    -8.522    -8.594    -0.073     (0)  
+H(0)          4.553e-34
+   H2              2.277e-34   2.291e-34   -33.643   -33.640     0.003     28.58
+O(0)          2.693e-15
+   O2              1.346e-15   1.355e-15   -14.871   -14.868     0.003     32.38
 S(-2)         0.000e+00
-   HS-             0.000e+00   0.000e+00  -101.563  -101.649    -0.085     21.30
-   H2S             0.000e+00   0.000e+00  -101.689  -101.686     0.004     42.24
-   S-2             0.000e+00   0.000e+00  -106.660  -106.977    -0.317     (0)  
-   (H2S)2          0.000e+00   0.000e+00  -204.362  -204.359     0.004     28.10
-S(6)          1.355e-02
-   SO4-2           9.154e-03   4.402e-03    -2.038    -2.356    -0.318     21.87
-   CaSO4           4.397e-03   4.434e-03    -2.357    -2.353     0.004      8.37
-   HSO4-           2.672e-07   2.214e-07    -6.573    -6.655    -0.082     41.58
-   CaHSO4+         1.439e-08   1.192e-08    -7.842    -7.924    -0.082     (0)  
+   HS-             0.000e+00   0.000e+00  -101.412  -101.487    -0.075     21.27
+   H2S             0.000e+00   0.000e+00  -101.503  -101.501     0.003     42.24
+   S-2             0.000e+00   0.000e+00  -106.558  -106.839    -0.281     (0)  
+   (H2S)2          0.000e+00   0.000e+00  -203.991  -203.989     0.003     28.10
+S(6)          1.198e-02
+   SO4-2           6.729e-03   3.514e-03    -2.172    -2.454    -0.282     16.43
+   CaSO4           5.250e-03   5.265e-03    -2.280    -2.279     0.001      9.65
+   HSO4-           2.206e-07   1.866e-07    -6.656    -6.729    -0.073     41.55
+   CaHSO4+         9.436e-09   7.985e-09    -8.025    -8.098    -0.073     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(333 K,   1 atm)
 
-  Anhydrite         0.00     -4.71   -4.71  CaSO4
-  Gypsum           -0.05     -4.71   -4.65  CaSO4:2H2O
-  H2(g)           -30.56    -33.70   -3.14  H2
+  Anhydrite         0.00     -4.90   -4.90  CaSO4
+  Gypsum           -0.12     -4.90   -4.79  CaSO4:2H2O
+  H2(g)           -30.50    -33.64   -3.14  H2
   H2O(g)           -0.71     -0.00    0.71  H2O
-  H2S(g)         -100.39   -108.31   -7.92  H2S
-  O2(g)           -11.81    -14.87   -3.06  O2
-  Sulfur          -75.42    -71.27    4.15  S
+  H2S(g)         -100.20   -108.12   -7.92  H2S
+  O2(g)           -11.80    -14.87   -3.06  O2
+  Sulfur          -75.30    -71.15    4.15  S
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -3112,74 +3112,74 @@ Using temperature 1.
                                                       Moles in assemblage
 Phase               SI  log IAP  log K(T, P)   Initial       Final       Delta
 
-Anhydrite         0.00    -4.72     -4.72    1.000e+00   1.986e+00   9.862e-01
-Gypsum           -0.06    -4.72     -4.66    1.000e+00           0  -1.000e+00
+Anhydrite         0.00    -4.92     -4.92    1.000e+00   1.988e+00   9.878e-01
+Gypsum           -0.12    -4.92     -4.80    1.000e+00           0  -1.000e+00
 
 -----------------------------Solution composition------------------------------
 
 	Elements           Molality       Moles
 
-	Ca                1.328e-02   1.375e-02
-	S                 1.328e-02   1.375e-02
+	Ca                1.176e-02   1.218e-02
+	S                 1.176e-02   1.218e-02
 
 ----------------------------Description of solution----------------------------
 
-                                       pH  =   6.648      Charge balance
-                                       pe  =   8.493      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  61°C)  = 4120
-                          Density (g/cm³)  =   0.98438
-                               Volume (L)  =   1.05438
-                        Viscosity (mPa s)  =   0.46328
+                                       pH  =   6.624      Charge balance
+                                       pe  =   8.488      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm,  61°C)  = 2902
+                          Density (g/cm³)  =   0.98421
+                               Volume (L)  =   1.05434
+                        Viscosity (mPa s)  =   0.46273
                         Activity of water  =   1.000
-                 Ionic strength (mol/kgw)  =   3.594e-02
+                 Ionic strength (mol/kgw)  =   2.624e-02
                        Mass of water (kg)  =   1.036e+00
                  Total alkalinity (eq/kg)  =   1.174e-09
                          Temperature (°C)  =  61.00
-                  Electrical balance (eq)  =  -1.217e-09
+                  Electrical balance (eq)  =  -1.215e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  17
+                               Iterations  =  14
                                   Total H  = 1.150124e+02
-                                  Total O  = 5.756123e+01
+                                  Total O  = 5.755494e+01
 
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
    Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
-   OH-             5.504e-07   4.527e-07    -6.259    -6.344    -0.085     -3.73
-   H+              2.619e-07   2.250e-07    -6.582    -6.648    -0.066      0.00
-   H2O             5.551e+01   9.996e-01     1.744    -0.000     0.000     18.33
-Ca            1.328e-02
-   Ca+2            8.984e-03   4.410e-03    -2.047    -2.356    -0.309    -17.78
-   CaSO4           4.291e-03   4.327e-03    -2.367    -2.364     0.004      8.39
-   CaHSO4+         1.466e-08   1.216e-08    -7.834    -7.915    -0.081     (0)  
-   CaOH+           3.922e-09   3.252e-09    -8.407    -8.488    -0.081     (0)  
-H(0)          5.333e-34
-   H2              2.666e-34   2.688e-34   -33.574   -33.571     0.004     28.58
-O(0)          2.658e-15
-   O2              1.329e-15   1.340e-15   -14.877   -14.873     0.004     32.42
+   OH-             5.081e-07   4.280e-07    -6.294    -6.369    -0.074     -3.78
+   H+              2.729e-07   2.379e-07    -6.564    -6.624    -0.060      0.00
+   H2O             5.551e+01   9.997e-01     1.744    -0.000     0.000     18.33
+Ca            1.176e-02
+   Ca+2            6.561e-03   3.486e-03    -2.183    -2.458    -0.275    -17.87
+   CaSO4           5.196e-03   5.210e-03    -2.284    -2.283     0.001      9.70
+   CaHSO4+         9.530e-09   8.075e-09    -8.021    -8.093    -0.072     (0)  
+   CaOH+           2.869e-09   2.431e-09    -8.542    -8.614    -0.072     (0)  
+H(0)          6.113e-34
+   H2              3.057e-34   3.075e-34   -33.515   -33.512     0.003     28.58
+O(0)          2.683e-15
+   O2              1.341e-15   1.349e-15   -14.872   -14.870     0.003     32.42
 S(-2)         0.000e+00
-   HS-             0.000e+00   0.000e+00  -101.151  -101.236    -0.085     21.29
-   H2S             0.000e+00   0.000e+00  -101.271  -101.268     0.004     42.36
-   S-2             0.000e+00   0.000e+00  -106.235  -106.550    -0.315     (0)  
-   (H2S)2          0.000e+00   0.000e+00  -203.521  -203.517     0.004     28.03
-S(6)          1.328e-02
-   SO4-2           8.984e-03   4.336e-03    -2.047    -2.363    -0.316     21.78
-   CaSO4           4.291e-03   4.327e-03    -2.367    -2.364     0.004      8.39
-   HSO4-           2.766e-07   2.294e-07    -6.558    -6.639    -0.081     41.59
-   CaHSO4+         1.466e-08   1.216e-08    -7.834    -7.915    -0.081     (0)  
+   HS-             0.000e+00   0.000e+00  -101.004  -101.078    -0.074     21.26
+   H2S             0.000e+00   0.000e+00  -101.088  -101.086     0.003     42.36
+   S-2             0.000e+00   0.000e+00  -106.138  -106.417    -0.279     (0)  
+   (H2S)2          0.000e+00   0.000e+00  -203.156  -203.153     0.003     28.03
+S(6)          1.176e-02
+   SO4-2           6.560e-03   3.443e-03    -2.183    -2.463    -0.280     16.40
+   CaSO4           5.196e-03   5.210e-03    -2.284    -2.283     0.001      9.70
+   HSO4-           2.274e-07   1.927e-07    -6.643    -6.715    -0.072     41.55
+   CaHSO4+         9.530e-09   8.075e-09    -8.021    -8.093    -0.072     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(334 K,   1 atm)
 
-  Anhydrite         0.00     -4.72   -4.72  CaSO4
-  Gypsum           -0.06     -4.72   -4.66  CaSO4:2H2O
-  H2(g)           -30.43    -33.57   -3.14  H2
+  Anhydrite         0.00     -4.92   -4.92  CaSO4
+  Gypsum           -0.12     -4.92   -4.80  CaSO4:2H2O
+  H2(g)           -30.37    -33.51   -3.14  H2
   H2O(g)           -0.69     -0.00    0.69  H2O
-  H2S(g)          -99.96   -107.88   -7.92  H2S
-  O2(g)           -11.81    -14.87   -3.07  O2
-  Sulfur          -75.12    -70.99    4.13  S
+  H2S(g)          -99.78   -107.70   -7.92  H2S
+  O2(g)           -11.80    -14.87   -3.07  O2
+  Sulfur          -74.99    -70.86    4.13  S
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -3195,74 +3195,74 @@ Using temperature 1.
                                                       Moles in assemblage
 Phase               SI  log IAP  log K(T, P)   Initial       Final       Delta
 
-Anhydrite         0.00    -4.73     -4.73    1.000e+00   1.987e+00   9.865e-01
-Gypsum           -0.07    -4.73     -4.66    1.000e+00           0  -1.000e+00
+Anhydrite         0.00    -4.94     -4.94    1.000e+00   1.988e+00   9.880e-01
+Gypsum           -0.13    -4.94     -4.81    1.000e+00           0  -1.000e+00
 
 -----------------------------Solution composition------------------------------
 
 	Elements           Molality       Moles
 
-	Ca                1.300e-02   1.347e-02
-	S                 1.300e-02   1.347e-02
+	Ca                1.154e-02   1.195e-02
+	S                 1.154e-02   1.195e-02
 
 ----------------------------Description of solution----------------------------
 
-                                       pH  =   6.638      Charge balance
-                                       pe  =   8.491      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  62°C)  = 4104
-                          Density (g/cm³)  =   0.98382
-                               Volume (L)  =   1.05493
-                        Viscosity (mPa s)  =   0.45638
+                                       pH  =   6.613      Charge balance
+                                       pe  =   8.434      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm,  62°C)  = 2873
+                          Density (g/cm³)  =   0.98365
+                               Volume (L)  =   1.05490
+                        Viscosity (mPa s)  =   0.45582
                         Activity of water  =   1.000
-                 Ionic strength (mol/kgw)  =   3.526e-02
+                 Ionic strength (mol/kgw)  =   2.558e-02
                        Mass of water (kg)  =   1.036e+00
                  Total alkalinity (eq/kg)  =   1.174e-09
                          Temperature (°C)  =  62.00
-                  Electrical balance (eq)  =  -1.217e-09
+                  Electrical balance (eq)  =  -1.214e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  17
+                               Iterations  =  14
                                   Total H  = 1.150124e+02
-                                  Total O  = 5.756010e+01
+                                  Total O  = 5.755403e+01
 
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
    Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
-   OH-             5.665e-07   4.664e-07    -6.247    -6.331    -0.084     -3.75
-   H+              2.679e-07   2.303e-07    -6.572    -6.638    -0.066      0.00
-   H2O             5.551e+01   9.996e-01     1.744    -0.000     0.000     18.34
-Ca            1.300e-02
-   Ca+2            8.816e-03   4.343e-03    -2.055    -2.362    -0.308    -17.80
-   CaSO4           4.188e-03   4.222e-03    -2.378    -2.375     0.004      8.41
-   CaHSO4+         1.494e-08   1.240e-08    -7.826    -7.906    -0.081     (0)  
-   CaOH+           3.769e-09   3.128e-09    -8.424    -8.505    -0.081     (0)  
-H(0)          5.591e-34
-   H2              2.795e-34   2.818e-34   -33.554   -33.550     0.004     28.58
-O(0)          4.363e-15
-   O2              2.181e-15   2.199e-15   -14.661   -14.658     0.004     32.47
+   OH-             5.220e-07   4.403e-07    -6.282    -6.356    -0.074     -3.80
+   H+              2.796e-07   2.439e-07    -6.554    -6.613    -0.059      0.00
+   H2O             5.551e+01   9.997e-01     1.744    -0.000     0.000     18.34
+Ca            1.154e-02
+   Ca+2            6.396e-03   3.415e-03    -2.194    -2.467    -0.272    -17.89
+   CaSO4           5.141e-03   5.154e-03    -2.289    -2.288     0.001      9.74
+   CaHSO4+         9.623e-09   8.164e-09    -8.017    -8.088    -0.071     (0)  
+   CaOH+           2.738e-09   2.323e-09    -8.563    -8.634    -0.071     (0)  
+H(0)          8.177e-34
+   H2              4.089e-34   4.113e-34   -33.388   -33.386     0.003     28.58
+O(0)          2.681e-15
+   O2              1.340e-15   1.348e-15   -14.873   -14.870     0.003     32.47
 S(-2)         0.000e+00
-   HS-             0.000e+00   0.000e+00  -101.169  -101.254    -0.084     21.28
-   H2S             0.000e+00   0.000e+00  -101.285  -101.281     0.004     42.48
-   S-2             0.000e+00   0.000e+00  -106.242  -106.555    -0.313     (0)  
-   (H2S)2          0.000e+00   0.000e+00  -203.542  -203.538     0.004     27.96
-S(6)          1.300e-02
-   SO4-2           8.816e-03   4.271e-03    -2.055    -2.369    -0.315     21.69
-   CaSO4           4.188e-03   4.222e-03    -2.378    -2.375     0.004      8.41
-   HSO4-           2.862e-07   2.376e-07    -6.543    -6.624    -0.081     41.59
-   CaHSO4+         1.494e-08   1.240e-08    -7.826    -7.906    -0.081     (0)  
+   HS-             0.000e+00   0.000e+00  -100.601  -100.675    -0.074     21.24
+   H2S             0.000e+00   0.000e+00  -100.680  -100.677     0.003     42.48
+   S-2             0.000e+00   0.000e+00  -105.724  -106.001    -0.277     (0)  
+   (H2S)2          0.000e+00   0.000e+00  -202.332  -202.330     0.003     27.96
+S(6)          1.154e-02
+   SO4-2           6.396e-03   3.374e-03    -2.194    -2.472    -0.278     16.37
+   CaSO4           5.141e-03   5.154e-03    -2.289    -2.288     0.001      9.74
+   HSO4-           2.344e-07   1.988e-07    -6.630    -6.702    -0.071     41.56
+   CaHSO4+         9.623e-09   8.164e-09    -8.017    -8.088    -0.071     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(335 K,   1 atm)
 
-  Anhydrite         0.00     -4.73   -4.73  CaSO4
-  Gypsum           -0.07     -4.73   -4.66  CaSO4:2H2O
-  H2(g)           -30.41    -33.55   -3.14  H2
+  Anhydrite         0.00     -4.94   -4.94  CaSO4
+  Gypsum           -0.13     -4.94   -4.81  CaSO4:2H2O
+  H2(g)           -30.25    -33.39   -3.14  H2
   H2O(g)           -0.67     -0.00    0.67  H2O
-  H2S(g)          -99.97   -107.89   -7.92  H2S
-  O2(g)           -11.59    -14.66   -3.07  O2
-  Sulfur          -75.14    -71.02    4.11  S
+  H2S(g)          -99.37   -107.29   -7.92  H2S
+  O2(g)           -11.80    -14.87   -3.07  O2
+  Sulfur          -74.70    -70.58    4.11  S
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -3278,74 +3278,74 @@ Using temperature 1.
                                                       Moles in assemblage
 Phase               SI  log IAP  log K(T, P)   Initial       Final       Delta
 
-Anhydrite         0.00    -4.75     -4.75    1.000e+00   1.987e+00   9.868e-01
-Gypsum           -0.08    -4.75     -4.66    1.000e+00           0  -1.000e+00
+Anhydrite         0.00    -4.96     -4.96    1.000e+00   1.988e+00   9.883e-01
+Gypsum           -0.14    -4.96     -4.82    1.000e+00           0  -1.000e+00
 
 -----------------------------Solution composition------------------------------
 
 	Elements           Molality       Moles
 
-	Ca                1.274e-02   1.320e-02
-	S                 1.274e-02   1.320e-02
+	Ca                1.132e-02   1.173e-02
+	S                 1.132e-02   1.173e-02
 
 ----------------------------Description of solution----------------------------
 
-                                       pH  =   6.628      Charge balance
-                                       pe  =   8.383      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  63°C)  = 4087
-                          Density (g/cm³)  =   0.98326
-                               Volume (L)  =   1.05550
-                        Viscosity (mPa s)  =   0.44965
+                                       pH  =   6.602      Charge balance
+                                       pe  =   8.380      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm,  63°C)  = 2843
+                          Density (g/cm³)  =   0.98309
+                               Volume (L)  =   1.05547
+                        Viscosity (mPa s)  =   0.44909
                         Activity of water  =   1.000
-                 Ionic strength (mol/kgw)  =   3.460e-02
+                 Ionic strength (mol/kgw)  =   2.494e-02
                        Mass of water (kg)  =   1.036e+00
                  Total alkalinity (eq/kg)  =   1.174e-09
                          Temperature (°C)  =  63.00
-                  Electrical balance (eq)  =  -1.216e-09
+                  Electrical balance (eq)  =  -1.214e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
                                Iterations  =  14
                                   Total H  = 1.150124e+02
-                                  Total O  = 5.755900e+01
+                                  Total O  = 5.755314e+01
 
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
    Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
-   OH-             5.829e-07   4.805e-07    -6.234    -6.318    -0.084     -3.78
-   H+              2.740e-07   2.357e-07    -6.562    -6.628    -0.065      0.00
-   H2O             5.551e+01   9.996e-01     1.744    -0.000     0.000     18.35
-Ca            1.274e-02
-   Ca+2            8.650e-03   4.276e-03    -2.063    -2.369    -0.306    -17.82
-   CaSO4           4.086e-03   4.119e-03    -2.389    -2.385     0.003      8.42
-   CaHSO4+         1.522e-08   1.265e-08    -7.818    -7.898    -0.080     (0)  
-   CaOH+           3.623e-09   3.010e-09    -8.441    -8.521    -0.080     (0)  
-H(0)          9.565e-34
-   H2              4.782e-34   4.821e-34   -33.320   -33.317     0.003     28.58
-O(0)          2.681e-15
-   O2              1.340e-15   1.351e-15   -14.873   -14.869     0.003     32.51
+   OH-             5.360e-07   4.529e-07    -6.271    -6.344    -0.073     -3.83
+   H+              2.863e-07   2.500e-07    -6.543    -6.602    -0.059      0.00
+   H2O             5.551e+01   9.997e-01     1.744    -0.000     0.000     18.35
+Ca            1.132e-02
+   Ca+2            6.236e-03   3.346e-03    -2.205    -2.475    -0.270    -17.92
+   CaSO4           5.086e-03   5.099e-03    -2.294    -2.293     0.001      9.78
+   CaHSO4+         9.714e-09   8.252e-09    -8.013    -8.083    -0.071     (0)  
+   CaOH+           2.613e-09   2.220e-09    -8.583    -8.654    -0.071     (0)  
+H(0)          1.092e-33
+   H2              5.458e-34   5.489e-34   -33.263   -33.260     0.002     28.58
+O(0)          2.678e-15
+   O2              1.339e-15   1.347e-15   -14.873   -14.871     0.002     32.51
 S(-2)         0.000e+00
-   HS-             0.000e+00   0.000e+00  -100.337  -100.421    -0.084     21.27
-   H2S             0.000e+00   0.000e+00  -100.447  -100.444     0.003     42.59
-   S-2             0.000e+00   0.000e+00  -105.397  -105.709    -0.312     (0)  
-   (H2S)2          0.000e+00   0.000e+00  -201.861  -201.857     0.003     27.88
-S(6)          1.274e-02
-   SO4-2           8.650e-03   4.207e-03    -2.063    -2.376    -0.313     21.59
-   CaSO4           4.086e-03   4.119e-03    -2.389    -2.385     0.003      8.42
-   HSO4-           2.961e-07   2.460e-07    -6.529    -6.609    -0.080     41.59
-   CaHSO4+         1.522e-08   1.265e-08    -7.818    -7.898    -0.080     (0)  
+   HS-             0.000e+00   0.000e+00  -100.201  -100.274    -0.073     21.23
+   H2S             0.000e+00   0.000e+00  -100.274  -100.271     0.002     42.59
+   S-2             0.000e+00   0.000e+00  -105.313  -105.588    -0.274     (0)  
+   (H2S)2          0.000e+00   0.000e+00  -201.515  -201.512     0.002     27.88
+S(6)          1.132e-02
+   SO4-2           6.235e-03   3.307e-03    -2.205    -2.481    -0.275     16.33
+   CaSO4           5.086e-03   5.099e-03    -2.294    -2.293     0.001      9.78
+   HSO4-           2.415e-07   2.052e-07    -6.617    -6.688    -0.071     41.56
+   CaHSO4+         9.714e-09   8.252e-09    -8.013    -8.083    -0.071     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(336 K,   1 atm)
 
-  Anhydrite         0.00     -4.75   -4.75  CaSO4
-  Gypsum           -0.08     -4.75   -4.66  CaSO4:2H2O
-  H2(g)           -30.18    -33.32   -3.14  H2
+  Anhydrite         0.00     -4.96   -4.96  CaSO4
+  Gypsum           -0.14     -4.96   -4.82  CaSO4:2H2O
+  H2(g)           -30.12    -33.26   -3.14  H2
   H2O(g)           -0.65     -0.00    0.65  H2O
-  H2S(g)          -99.13   -107.05   -7.92  H2S
+  H2S(g)          -98.95   -106.88   -7.92  H2S
   O2(g)           -11.80    -14.87   -3.07  O2
-  Sulfur          -74.52    -70.42    4.09  S
+  Sulfur          -74.40    -70.31    4.09  S
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -3361,74 +3361,74 @@ Using temperature 1.
                                                       Moles in assemblage
 Phase               SI  log IAP  log K(T, P)   Initial       Final       Delta
 
-Anhydrite         0.00    -4.76     -4.76    1.000e+00   1.987e+00   9.871e-01
-Gypsum           -0.09    -4.76     -4.67    1.000e+00           0  -1.000e+00
+Anhydrite         0.00    -4.97     -4.97    1.000e+00   1.988e+00   9.885e-01
+Gypsum           -0.15    -4.97     -4.83    1.000e+00           0  -1.000e+00
 
 -----------------------------Solution composition------------------------------
 
 	Elements           Molality       Moles
 
-	Ca                1.247e-02   1.292e-02
-	S                 1.247e-02   1.292e-02
+	Ca                1.111e-02   1.151e-02
+	S                 1.111e-02   1.151e-02
 
 ----------------------------Description of solution----------------------------
 
-                                       pH  =   6.618      Charge balance
+                                       pH  =   6.591      Charge balance
                                        pe  =   8.328      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  64°C)  = 4069
-                          Density (g/cm³)  =   0.98269
-                               Volume (L)  =   1.05607
-                        Viscosity (mPa s)  =   0.44309
+      Specific Conductance (µS/cm,  64°C)  = 2814
+                          Density (g/cm³)  =   0.98253
+                               Volume (L)  =   1.05605
+                        Viscosity (mPa s)  =   0.44252
                         Activity of water  =   1.000
-                 Ionic strength (mol/kgw)  =   3.395e-02
+                 Ionic strength (mol/kgw)  =   2.432e-02
                        Mass of water (kg)  =   1.036e+00
                  Total alkalinity (eq/kg)  =   1.174e-09
                          Temperature (°C)  =  64.00
-                  Electrical balance (eq)  =  -1.216e-09
+                  Electrical balance (eq)  =  -1.214e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
                                Iterations  =  14
                                   Total H  = 1.150124e+02
-                                  Total O  = 5.755791e+01
+                                  Total O  = 5.755226e+01
 
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
    Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
-   OH-             5.996e-07   4.948e-07    -6.222    -6.306    -0.083     -3.81
-   H+              2.802e-07   2.411e-07    -6.553    -6.618    -0.065      0.00
-   H2O             5.551e+01   9.996e-01     1.744    -0.000     0.000     18.36
-Ca            1.247e-02
-   Ca+2            8.488e-03   4.210e-03    -2.071    -2.376    -0.305    -17.85
-   CaSO4           3.986e-03   4.018e-03    -2.399    -2.396     0.003      8.44
-   CaHSO4+         1.550e-08   1.289e-08    -7.810    -7.890    -0.080     (0)  
-   CaOH+           3.483e-09   2.897e-09    -8.458    -8.538    -0.080     (0)  
-H(0)          1.281e-33
-   H2              6.407e-34   6.457e-34   -33.193   -33.190     0.003     28.58
-O(0)          2.677e-15
-   O2              1.338e-15   1.349e-15   -14.873   -14.870     0.003     32.55
+   OH-             5.504e-07   4.657e-07    -6.259    -6.332    -0.073     -3.86
+   H+              2.931e-07   2.562e-07    -6.533    -6.591    -0.058      0.00
+   H2O             5.551e+01   9.997e-01     1.744    -0.000     0.000     18.36
+Ca            1.111e-02
+   Ca+2            6.079e-03   3.277e-03    -2.216    -2.484    -0.268    -17.94
+   CaSO4           5.031e-03   5.043e-03    -2.298    -2.297     0.001      9.83
+   CaHSO4+         9.804e-09   8.339e-09    -8.009    -8.079    -0.070     (0)  
+   CaOH+           2.495e-09   2.122e-09    -8.603    -8.673    -0.070     (0)  
+H(0)          1.451e-33
+   H2              7.254e-34   7.294e-34   -33.139   -33.137     0.002     28.58
+O(0)          2.687e-15
+   O2              1.343e-15   1.351e-15   -14.872   -14.869     0.002     32.55
 S(-2)         0.000e+00
-   HS-             0.000e+00   0.000e+00   -99.929  -100.012    -0.083     21.25
-   H2S             0.000e+00   0.000e+00  -100.034  -100.030     0.003     42.71
-   S-2             0.000e+00   0.000e+00  -104.977  -105.287    -0.310     (0)  
-   (H2S)2          0.000e+00   0.000e+00  -201.028  -201.025     0.003     27.81
-S(6)          1.247e-02
-   SO4-2           8.488e-03   4.143e-03    -2.071    -2.383    -0.311     21.50
-   CaSO4           3.986e-03   4.018e-03    -2.399    -2.396     0.003      8.44
-   HSO4-           3.062e-07   2.547e-07    -6.514    -6.594    -0.080     41.59
-   CaHSO4+         1.550e-08   1.289e-08    -7.810    -7.890    -0.080     (0)  
+   HS-             0.000e+00   0.000e+00   -99.808   -99.881    -0.073     21.22
+   H2S             0.000e+00   0.000e+00   -99.875   -99.872     0.002     42.71
+   S-2             0.000e+00   0.000e+00  -104.909  -105.182    -0.272     (0)  
+   (H2S)2          0.000e+00   0.000e+00  -200.712  -200.709     0.002     27.81
+S(6)          1.111e-02
+   SO4-2           6.079e-03   3.240e-03    -2.216    -2.489    -0.273     16.29
+   CaSO4           5.031e-03   5.043e-03    -2.298    -2.297     0.001      9.83
+   HSO4-           2.488e-07   2.116e-07    -6.604    -6.674    -0.070     41.56
+   CaHSO4+         9.804e-09   8.339e-09    -8.009    -8.079    -0.070     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(337 K,   1 atm)
 
-  Anhydrite         0.00     -4.76   -4.76  CaSO4
-  Gypsum           -0.09     -4.76   -4.67  CaSO4:2H2O
-  H2(g)           -30.05    -33.19   -3.14  H2
+  Anhydrite         0.00     -4.97   -4.97  CaSO4
+  Gypsum           -0.15     -4.97   -4.83  CaSO4:2H2O
+  H2(g)           -30.00    -33.14   -3.14  H2
   H2O(g)           -0.63     -0.00    0.63  H2O
-  H2S(g)          -98.71   -106.63   -7.92  H2S
+  H2S(g)          -98.55   -106.47   -7.92  H2S
   O2(g)           -11.79    -14.87   -3.08  O2
-  Sulfur          -74.22    -70.14    4.08  S
+  Sulfur          -74.11    -70.03    4.08  S
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -3444,74 +3444,74 @@ Using temperature 1.
                                                       Moles in assemblage
 Phase               SI  log IAP  log K(T, P)   Initial       Final       Delta
 
-Anhydrite         0.00    -4.77     -4.77    1.000e+00   1.987e+00   9.873e-01
-Gypsum           -0.10    -4.77     -4.67    1.000e+00           0  -1.000e+00
+Anhydrite         0.00    -4.99     -4.99    1.000e+00   1.989e+00   9.887e-01
+Gypsum           -0.16    -4.99     -4.84    1.000e+00           0  -1.000e+00
 
 -----------------------------Solution composition------------------------------
 
 	Elements           Molality       Moles
 
-	Ca                1.222e-02   1.266e-02
-	S                 1.222e-02   1.266e-02
+	Ca                1.090e-02   1.129e-02
+	S                 1.090e-02   1.129e-02
 
 ----------------------------Description of solution----------------------------
 
-                                       pH  =   6.608      Charge balance
-                                       pe  =   8.273      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  65°C)  = 4050
-                          Density (g/cm³)  =   0.98212
-                               Volume (L)  =   1.05665
-                        Viscosity (mPa s)  =   0.43668
+                                       pH  =   6.581      Charge balance
+                                       pe  =   8.274      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm,  65°C)  = 2784
+                          Density (g/cm³)  =   0.98196
+                               Volume (L)  =   1.05663
+                        Viscosity (mPa s)  =   0.43612
                         Activity of water  =   1.000
-                 Ionic strength (mol/kgw)  =   3.331e-02
+                 Ionic strength (mol/kgw)  =   2.370e-02
                        Mass of water (kg)  =   1.036e+00
                  Total alkalinity (eq/kg)  =   1.174e-09
                          Temperature (°C)  =  65.00
-                  Electrical balance (eq)  =  -1.215e-09
+                  Electrical balance (eq)  =  -1.214e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
                                Iterations  =  14
                                   Total H  = 1.150124e+02
-                                  Total O  = 5.755684e+01
+                                  Total O  = 5.755139e+01
 
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
    Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
-   OH-             6.167e-07   5.095e-07    -6.210    -6.293    -0.083     -3.84
-   H+              2.864e-07   2.466e-07    -6.543    -6.608    -0.065      0.00
+   OH-             5.650e-07   4.787e-07    -6.248    -6.320    -0.072     -3.89
+   H+              3.000e-07   2.625e-07    -6.523    -6.581    -0.058      0.00
    H2O             5.551e+01   9.997e-01     1.744    -0.000     0.000     18.37
-Ca            1.222e-02
-   Ca+2            8.328e-03   4.145e-03    -2.079    -2.382    -0.303    -17.87
-   CaSO4           3.888e-03   3.918e-03    -2.410    -2.407     0.003      8.45
-   CaHSO4+         1.578e-08   1.314e-08    -7.802    -7.881    -0.080     (0)  
-   CaOH+           3.350e-09   2.789e-09    -8.475    -8.555    -0.080     (0)  
-H(0)          1.710e-33
-   H2              8.551e-34   8.617e-34   -33.068   -33.065     0.003     28.58
-O(0)          2.683e-15
-   O2              1.342e-15   1.352e-15   -14.872   -14.869     0.003     32.59
+Ca            1.090e-02
+   Ca+2            5.926e-03   3.210e-03    -2.227    -2.493    -0.266    -17.97
+   CaSO4           4.975e-03   4.987e-03    -2.303    -2.302     0.001      9.87
+   CaHSO4+         9.892e-09   8.425e-09    -8.005    -8.074    -0.070     (0)  
+   CaOH+           2.383e-09   2.029e-09    -8.623    -8.693    -0.070     (0)  
+H(0)          1.929e-33
+   H2              9.645e-34   9.698e-34   -33.016   -33.013     0.002     28.58
+O(0)          2.681e-15
+   O2              1.341e-15   1.348e-15   -14.873   -14.870     0.002     32.59
 S(-2)         0.000e+00
-   HS-             0.000e+00   0.000e+00   -99.527   -99.610    -0.083     21.24
-   H2S             0.000e+00   0.000e+00   -99.626   -99.623     0.003     42.82
-   S-2             0.000e+00   0.000e+00  -104.562  -104.871    -0.308     (0)  
-   (H2S)2          0.000e+00   0.000e+00  -200.207  -200.204     0.003     27.73
-S(6)          1.222e-02
-   SO4-2           8.328e-03   4.080e-03    -2.079    -2.389    -0.310     21.40
-   CaSO4           3.888e-03   3.918e-03    -2.410    -2.407     0.003      8.45
-   HSO4-           3.167e-07   2.636e-07    -6.499    -6.579    -0.080     41.59
-   CaHSO4+         1.578e-08   1.314e-08    -7.802    -7.881    -0.080     (0)  
+   HS-             0.000e+00   0.000e+00   -99.414   -99.486    -0.072     21.20
+   H2S             0.000e+00   0.000e+00   -99.475   -99.472     0.002     42.82
+   S-2             0.000e+00   0.000e+00  -104.504  -104.774    -0.270     (0)  
+   (H2S)2          0.000e+00   0.000e+00  -199.906  -199.903     0.002     27.73
+S(6)          1.090e-02
+   SO4-2           5.926e-03   3.174e-03    -2.227    -2.498    -0.271     16.24
+   CaSO4           4.975e-03   4.987e-03    -2.303    -2.302     0.001      9.87
+   HSO4-           2.563e-07   2.183e-07    -6.591    -6.661    -0.070     41.56
+   CaHSO4+         9.892e-09   8.425e-09    -8.005    -8.074    -0.070     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(338 K,   1 atm)
 
-  Anhydrite         0.00     -4.77   -4.77  CaSO4
-  Gypsum           -0.10     -4.77   -4.67  CaSO4:2H2O
-  H2(g)           -29.93    -33.06   -3.14  H2
+  Anhydrite         0.00     -4.99   -4.99  CaSO4
+  Gypsum           -0.16     -4.99   -4.84  CaSO4:2H2O
+  H2(g)           -29.88    -33.01   -3.14  H2
   H2O(g)           -0.61     -0.00    0.61  H2O
-  H2S(g)          -98.29   -106.22   -7.92  H2S
+  H2S(g)          -98.14   -106.07   -7.92  H2S
   O2(g)           -11.79    -14.87   -3.08  O2
-  Sulfur          -73.92    -69.86    4.06  S
+  Sulfur          -73.82    -69.76    4.06  S
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -3527,74 +3527,74 @@ Using temperature 1.
                                                       Moles in assemblage
 Phase               SI  log IAP  log K(T, P)   Initial       Final       Delta
 
-Anhydrite         0.00    -4.79     -4.79    1.000e+00   1.988e+00   9.876e-01
-Gypsum           -0.11    -4.79     -4.67    1.000e+00           0  -1.000e+00
+Anhydrite         0.00    -5.01     -5.01    1.000e+00   1.989e+00   9.889e-01
+Gypsum           -0.16    -5.01     -4.85    1.000e+00           0  -1.000e+00
 
 -----------------------------Solution composition------------------------------
 
 	Elements           Molality       Moles
 
-	Ca                1.196e-02   1.239e-02
-	S                 1.196e-02   1.239e-02
+	Ca                1.070e-02   1.108e-02
+	S                 1.070e-02   1.108e-02
 
 ----------------------------Description of solution----------------------------
 
-                                       pH  =   6.598      Charge balance
-                                       pe  =   8.218      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  66°C)  = 4030
-                          Density (g/cm³)  =   0.98154
-                               Volume (L)  =   1.05724
-                        Viscosity (mPa s)  =   0.43043
+                                       pH  =   6.571      Charge balance
+                                       pe  =   8.222      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm,  66°C)  = 2754
+                          Density (g/cm³)  =   0.98139
+                               Volume (L)  =   1.05722
+                        Viscosity (mPa s)  =   0.42986
                         Activity of water  =   1.000
-                 Ionic strength (mol/kgw)  =   3.268e-02
+                 Ionic strength (mol/kgw)  =   2.311e-02
                        Mass of water (kg)  =   1.036e+00
                  Total alkalinity (eq/kg)  =   1.174e-09
                          Temperature (°C)  =  66.00
-                  Electrical balance (eq)  =  -1.215e-09
+                  Electrical balance (eq)  =  -1.213e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
                                Iterations  =  14
                                   Total H  = 1.150124e+02
-                                  Total O  = 5.755579e+01
+                                  Total O  = 5.755055e+01
 
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
    Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
-   OH-             6.341e-07   5.244e-07    -6.198    -6.280    -0.082     -3.87
-   H+              2.927e-07   2.522e-07    -6.534    -6.598    -0.065      0.00
+   OH-             5.798e-07   4.920e-07    -6.237    -6.308    -0.071     -3.92
+   H+              3.070e-07   2.688e-07    -6.513    -6.571    -0.058      0.00
    H2O             5.551e+01   9.997e-01     1.744    -0.000     0.000     18.38
-Ca            1.196e-02
-   Ca+2            8.171e-03   4.081e-03    -2.088    -2.389    -0.301    -17.89
-   CaSO4           3.793e-03   3.821e-03    -2.421    -2.418     0.003      8.47
-   CaHSO4+         1.606e-08   1.338e-08    -7.794    -7.873    -0.079     (0)  
-   CaOH+           3.222e-09   2.685e-09    -8.492    -8.571    -0.079     (0)  
-H(0)          2.284e-33
-   H2              1.142e-33   1.151e-33   -32.942   -32.939     0.003     28.58
-O(0)          2.676e-15
-   O2              1.338e-15   1.348e-15   -14.873   -14.870     0.003     32.63
+Ca            1.070e-02
+   Ca+2            5.777e-03   3.144e-03    -2.238    -2.502    -0.264    -18.00
+   CaSO4           4.920e-03   4.931e-03    -2.308    -2.307     0.001      9.91
+   CaHSO4+         9.979e-09   8.510e-09    -8.001    -8.070    -0.069     (0)  
+   CaOH+           2.276e-09   1.941e-09    -8.643    -8.712    -0.069     (0)  
+H(0)          2.560e-33
+   H2              1.280e-33   1.287e-33   -32.893   -32.890     0.002     28.58
+O(0)          2.675e-15
+   O2              1.337e-15   1.344e-15   -14.874   -14.871     0.002     32.63
 S(-2)         0.000e+00
-   HS-             0.000e+00   0.000e+00   -99.123   -99.205    -0.082     21.22
-   H2S             0.000e+00   0.000e+00   -99.216   -99.213     0.003     42.94
-   S-2             0.000e+00   0.000e+00  -104.146  -104.453    -0.307     (0)  
-   (H2S)2          0.000e+00   0.000e+00  -199.383  -199.380     0.003     27.65
-S(6)          1.196e-02
-   SO4-2           8.170e-03   4.018e-03    -2.088    -2.396    -0.308     21.29
-   CaSO4           3.793e-03   3.821e-03    -2.421    -2.418     0.003      8.47
-   HSO4-           3.274e-07   2.728e-07    -6.485    -6.564    -0.079     41.59
-   CaHSO4+         1.606e-08   1.338e-08    -7.794    -7.873    -0.079     (0)  
+   HS-             0.000e+00   0.000e+00   -99.023   -99.095    -0.071     21.18
+   H2S             0.000e+00   0.000e+00   -99.077   -99.075     0.002     42.94
+   S-2             0.000e+00   0.000e+00  -104.102  -104.370    -0.268     (0)  
+   (H2S)2          0.000e+00   0.000e+00  -199.106  -199.104     0.002     27.65
+S(6)          1.070e-02
+   SO4-2           5.777e-03   3.110e-03    -2.238    -2.507    -0.269     16.20
+   CaSO4           4.920e-03   4.931e-03    -2.308    -2.307     0.001      9.91
+   HSO4-           2.640e-07   2.251e-07    -6.578    -6.648    -0.069     41.55
+   CaHSO4+         9.979e-09   8.510e-09    -8.001    -8.070    -0.069     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(339 K,   1 atm)
 
-  Anhydrite         0.00     -4.79   -4.79  CaSO4
-  Gypsum           -0.11     -4.79   -4.67  CaSO4:2H2O
-  H2(g)           -29.80    -32.94   -3.14  H2
+  Anhydrite         0.00     -5.01   -5.01  CaSO4
+  Gypsum           -0.16     -5.01   -4.85  CaSO4:2H2O
+  H2(g)           -29.75    -32.89   -3.14  H2
   H2O(g)           -0.59     -0.00    0.59  H2O
-  H2S(g)          -97.88   -105.80   -7.92  H2S
+  H2S(g)          -97.74   -105.67   -7.92  H2S
   O2(g)           -11.79    -14.87   -3.08  O2
-  Sulfur          -73.62    -69.58    4.04  S
+  Sulfur          -73.53    -69.49    4.04  S
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -3610,74 +3610,74 @@ Using temperature 1.
                                                       Moles in assemblage
 Phase               SI  log IAP  log K(T, P)   Initial       Final       Delta
 
-Anhydrite         0.00    -4.80     -4.80    1.000e+00   1.988e+00   9.879e-01
-Gypsum           -0.12    -4.80     -4.68    1.000e+00           0  -1.000e+00
+Anhydrite         0.00    -5.03     -5.03    1.000e+00   1.989e+00   9.891e-01
+Gypsum           -0.17    -5.03     -4.86    1.000e+00           0  -1.000e+00
 
 -----------------------------Solution composition------------------------------
 
 	Elements           Molality       Moles
 
-	Ca                1.171e-02   1.214e-02
-	S                 1.171e-02   1.214e-02
+	Ca                1.050e-02   1.087e-02
+	S                 1.050e-02   1.087e-02
 
 ----------------------------Description of solution----------------------------
 
-                                       pH  =   6.589      Charge balance
-                                       pe  =   8.164      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  67°C)  = 4010
-                          Density (g/cm³)  =   0.98095
-                               Volume (L)  =   1.05783
-                        Viscosity (mPa s)  =   0.42433
+                                       pH  =   6.560      Charge balance
+                                       pe  =   8.170      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm,  67°C)  = 2724
+                          Density (g/cm³)  =   0.98081
+                               Volume (L)  =   1.05781
+                        Viscosity (mPa s)  =   0.42376
                         Activity of water  =   1.000
-                 Ionic strength (mol/kgw)  =   3.206e-02
+                 Ionic strength (mol/kgw)  =   2.253e-02
                        Mass of water (kg)  =   1.036e+00
                  Total alkalinity (eq/kg)  =   1.174e-09
                          Temperature (°C)  =  67.00
-                  Electrical balance (eq)  =  -1.214e-09
+                  Electrical balance (eq)  =  -1.213e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
                                Iterations  =  14
                                   Total H  = 1.150124e+02
-                                  Total O  = 5.755476e+01
+                                  Total O  = 5.754971e+01
 
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
    Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
-   OH-             6.519e-07   5.397e-07    -6.186    -6.268    -0.082     -3.90
-   H+              2.990e-07   2.578e-07    -6.524    -6.589    -0.064      0.00
+   OH-             5.949e-07   5.055e-07    -6.226    -6.296    -0.071     -3.95
+   H+              3.140e-07   2.752e-07    -6.503    -6.560    -0.057      0.00
    H2O             5.551e+01   9.997e-01     1.744    -0.000     0.000     18.39
-Ca            1.171e-02
-   Ca+2            8.016e-03   4.018e-03    -2.096    -2.396    -0.300    -17.92
-   CaSO4           3.699e-03   3.726e-03    -2.432    -2.429     0.003      8.48
-   CaHSO4+         1.635e-08   1.363e-08    -7.787    -7.865    -0.079     (0)  
-   CaOH+           3.100e-09   2.586e-09    -8.509    -8.587    -0.079     (0)  
-H(0)          3.038e-33
-   H2              1.519e-33   1.530e-33   -32.818   -32.815     0.003     28.58
-O(0)          2.684e-15
-   O2              1.342e-15   1.352e-15   -14.872   -14.869     0.003     32.67
+Ca            1.050e-02
+   Ca+2            5.632e-03   3.080e-03    -2.249    -2.511    -0.262    -18.02
+   CaSO4           4.864e-03   4.875e-03    -2.313    -2.312     0.001      9.95
+   CaHSO4+         1.006e-08   8.593e-09    -7.997    -8.066    -0.069     (0)  
+   CaOH+           2.174e-09   1.856e-09    -8.663    -8.731    -0.069     (0)  
+H(0)          3.385e-33
+   H2              1.692e-33   1.701e-33   -32.772   -32.769     0.002     28.58
+O(0)          2.676e-15
+   O2              1.338e-15   1.345e-15   -14.874   -14.871     0.002     32.67
 S(-2)         0.000e+00
-   HS-             0.000e+00   0.000e+00   -98.726   -98.808    -0.082     21.21
-   H2S             0.000e+00   0.000e+00   -98.814   -98.811     0.003     43.05
-   S-2             0.000e+00   0.000e+00  -103.737  -104.042    -0.305     (0)  
-   (H2S)2          0.000e+00   0.000e+00  -198.573  -198.570     0.003     27.57
-S(6)          1.171e-02
-   SO4-2           8.015e-03   3.957e-03    -2.096    -2.403    -0.307     21.19
-   CaSO4           3.699e-03   3.726e-03    -2.432    -2.429     0.003      8.48
-   HSO4-           3.384e-07   2.823e-07    -6.471    -6.549    -0.079     41.59
-   CaHSO4+         1.635e-08   1.363e-08    -7.787    -7.865    -0.079     (0)  
+   HS-             0.000e+00   0.000e+00   -98.638   -98.709    -0.071     21.16
+   H2S             0.000e+00   0.000e+00   -98.686   -98.684     0.002     43.05
+   S-2             0.000e+00   0.000e+00  -103.706  -103.972    -0.266     (0)  
+   (H2S)2          0.000e+00   0.000e+00  -198.318  -198.316     0.002     27.57
+S(6)          1.050e-02
+   SO4-2           5.631e-03   3.047e-03    -2.249    -2.516    -0.267     16.15
+   CaSO4           4.864e-03   4.875e-03    -2.313    -2.312     0.001      9.95
+   HSO4-           2.718e-07   2.321e-07    -6.566    -6.634    -0.069     41.55
+   CaHSO4+         1.006e-08   8.593e-09    -7.997    -8.066    -0.069     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(340 K,   1 atm)
 
-  Anhydrite         0.00     -4.80   -4.80  CaSO4
-  Gypsum           -0.12     -4.80   -4.68  CaSO4:2H2O
-  H2(g)           -29.68    -32.82   -3.14  H2
+  Anhydrite         0.00     -5.03   -5.03  CaSO4
+  Gypsum           -0.17     -5.03   -4.86  CaSO4:2H2O
+  H2(g)           -29.63    -32.77   -3.14  H2
   H2O(g)           -0.57     -0.00    0.57  H2O
-  H2S(g)          -97.47   -105.40   -7.93  H2S
+  H2S(g)          -97.34   -105.27   -7.93  H2S
   O2(g)           -11.79    -14.87   -3.08  O2
-  Sulfur          -73.33    -69.30    4.02  S
+  Sulfur          -73.25    -69.22    4.02  S
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -3693,74 +3693,74 @@ Using temperature 1.
                                                       Moles in assemblage
 Phase               SI  log IAP  log K(T, P)   Initial       Final       Delta
 
-Anhydrite         0.00    -4.81     -4.81    1.000e+00   1.988e+00   9.881e-01
-Gypsum           -0.13    -4.81     -4.68    1.000e+00           0  -1.000e+00
+Anhydrite         0.00    -5.05     -5.05    1.000e+00   1.989e+00   9.893e-01
+Gypsum           -0.18    -5.05     -4.87    1.000e+00           0  -1.000e+00
 
 -----------------------------Solution composition------------------------------
 
 	Elements           Molality       Moles
 
-	Ca                1.147e-02   1.188e-02
-	S                 1.147e-02   1.188e-02
+	Ca                1.030e-02   1.067e-02
+	S                 1.030e-02   1.067e-02
 
 ----------------------------Description of solution----------------------------
 
-                                       pH  =   6.579      Charge balance
-                                       pe  =   8.110      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  68°C)  = 3989
-                          Density (g/cm³)  =   0.98037
-                               Volume (L)  =   1.05843
-                        Viscosity (mPa s)  =   0.41837
+                                       pH  =   6.550      Charge balance
+                                       pe  =   8.118      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm,  68°C)  = 2694
+                          Density (g/cm³)  =   0.98023
+                               Volume (L)  =   1.05841
+                        Viscosity (mPa s)  =   0.41780
                         Activity of water  =   1.000
-                 Ionic strength (mol/kgw)  =   3.145e-02
+                 Ionic strength (mol/kgw)  =   2.196e-02
                        Mass of water (kg)  =   1.036e+00
                  Total alkalinity (eq/kg)  =   1.174e-09
                          Temperature (°C)  =  68.00
-                  Electrical balance (eq)  =  -1.214e-09
+                  Electrical balance (eq)  =  -1.213e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
                                Iterations  =  14
                                   Total H  = 1.150124e+02
-                                  Total O  = 5.755375e+01
+                                  Total O  = 5.754889e+01
 
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
    Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
-   OH-             6.700e-07   5.553e-07    -6.174    -6.255    -0.082     -3.93
-   H+              3.054e-07   2.634e-07    -6.515    -6.579    -0.064      0.00
+   OH-             6.102e-07   5.192e-07    -6.215    -6.285    -0.070     -3.99
+   H+              3.212e-07   2.818e-07    -6.493    -6.550    -0.057      0.00
    H2O             5.551e+01   9.997e-01     1.744    -0.000     0.000     18.40
-Ca            1.147e-02
-   Ca+2            7.864e-03   3.955e-03    -2.104    -2.403    -0.298    -17.95
-   CaSO4           3.606e-03   3.633e-03    -2.443    -2.440     0.003      8.50
-   CaHSO4+         1.663e-08   1.388e-08    -7.779    -7.858    -0.078     (0)  
-   CaOH+           2.984e-09   2.491e-09    -8.525    -8.604    -0.078     (0)  
-H(0)          4.040e-33
-   H2              2.020e-33   2.035e-33   -32.695   -32.692     0.003     28.58
-O(0)          2.683e-15
-   O2              1.342e-15   1.351e-15   -14.872   -14.869     0.003     32.71
+Ca            1.030e-02
+   Ca+2            5.490e-03   3.016e-03    -2.260    -2.521    -0.260    -18.05
+   CaSO4           4.808e-03   4.819e-03    -2.318    -2.317     0.001      9.99
+   CaHSO4+         1.015e-08   8.675e-09    -7.994    -8.062    -0.068     (0)  
+   CaOH+           2.077e-09   1.776e-09    -8.682    -8.751    -0.068     (0)  
+H(0)          4.465e-33
+   H2              2.232e-33   2.244e-33   -32.651   -32.649     0.002     28.58
+O(0)          2.679e-15
+   O2              1.339e-15   1.346e-15   -14.873   -14.871     0.002     32.71
 S(-2)         0.000e+00
-   HS-             0.000e+00   0.000e+00   -98.329   -98.410    -0.082     21.19
-   H2S             0.000e+00   0.000e+00   -98.411   -98.408     0.003     43.16
-   S-2             0.000e+00   0.000e+00  -103.327  -103.631    -0.304     (0)  
-   (H2S)2          0.000e+00   0.000e+00  -197.763  -197.760     0.003     27.49
-S(6)          1.147e-02
-   SO4-2           7.863e-03   3.896e-03    -2.104    -2.409    -0.305     21.08
-   CaSO4           3.606e-03   3.633e-03    -2.443    -2.440     0.003      8.50
-   HSO4-           3.498e-07   2.920e-07    -6.456    -6.535    -0.078     41.59
-   CaHSO4+         1.663e-08   1.388e-08    -7.779    -7.858    -0.078     (0)  
+   HS-             0.000e+00   0.000e+00   -98.257   -98.327    -0.070     21.15
+   H2S             0.000e+00   0.000e+00   -98.298   -98.296     0.002     43.16
+   S-2             0.000e+00   0.000e+00  -103.313  -103.577    -0.264     (0)  
+   (H2S)2          0.000e+00   0.000e+00  -197.537  -197.535     0.002     27.49
+S(6)          1.030e-02
+   SO4-2           5.489e-03   2.985e-03    -2.260    -2.525    -0.265     16.09
+   CaSO4           4.808e-03   4.819e-03    -2.318    -2.317     0.001      9.99
+   HSO4-           2.798e-07   2.392e-07    -6.553    -6.621    -0.068     41.55
+   CaHSO4+         1.015e-08   8.675e-09    -7.994    -8.062    -0.068     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(341 K,   1 atm)
 
-  Anhydrite         0.00     -4.81   -4.81  CaSO4
-  Gypsum           -0.13     -4.81   -4.68  CaSO4:2H2O
-  H2(g)           -29.55    -32.69   -3.14  H2
+  Anhydrite         0.00     -5.05   -5.05  CaSO4
+  Gypsum           -0.18     -5.05   -4.87  CaSO4:2H2O
+  H2(g)           -29.51    -32.65   -3.14  H2
   H2O(g)           -0.55     -0.00    0.55  H2O
-  H2S(g)          -97.06   -104.99   -7.93  H2S
-  O2(g)           -11.78    -14.87   -3.08  O2
-  Sulfur          -73.03    -69.03    4.00  S
+  H2S(g)          -96.95   -104.88   -7.93  H2S
+  O2(g)           -11.79    -14.87   -3.08  O2
+  Sulfur          -72.96    -68.96    4.00  S
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -3776,74 +3776,74 @@ Using temperature 1.
                                                       Moles in assemblage
 Phase               SI  log IAP  log K(T, P)   Initial       Final       Delta
 
-Anhydrite         0.00    -4.83     -4.83    1.000e+00   1.988e+00   9.884e-01
-Gypsum           -0.14    -4.83     -4.69    1.000e+00           0  -1.000e+00
+Anhydrite         0.00    -5.06     -5.06    1.000e+00   1.990e+00   9.895e-01
+Gypsum           -0.19    -5.06     -4.88    1.000e+00           0  -1.000e+00
 
 -----------------------------Solution composition------------------------------
 
 	Elements           Molality       Moles
 
-	Ca                1.123e-02   1.163e-02
-	S                 1.123e-02   1.163e-02
+	Ca                1.010e-02   1.047e-02
+	S                 1.010e-02   1.047e-02
 
 ----------------------------Description of solution----------------------------
 
-                                       pH  =   6.570      Charge balance
-                                       pe  =   8.057      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  69°C)  = 3968
-                          Density (g/cm³)  =   0.97977
-                               Volume (L)  =   1.05904
-                        Viscosity (mPa s)  =   0.41255
+                                       pH  =   6.540      Charge balance
+                                       pe  =   8.067      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm,  69°C)  = 2664
+                          Density (g/cm³)  =   0.97964
+                               Volume (L)  =   1.05902
+                        Viscosity (mPa s)  =   0.41198
                         Activity of water  =   1.000
-                 Ionic strength (mol/kgw)  =   3.086e-02
+                 Ionic strength (mol/kgw)  =   2.140e-02
                        Mass of water (kg)  =   1.036e+00
                  Total alkalinity (eq/kg)  =   1.174e-09
                          Temperature (°C)  =  69.00
-                  Electrical balance (eq)  =  -1.214e-09
+                  Electrical balance (eq)  =  -1.213e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
                                Iterations  =  14
                                   Total H  = 1.150124e+02
-                                  Total O  = 5.755276e+01
+                                  Total O  = 5.754809e+01
 
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
    Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
-   OH-             6.884e-07   5.712e-07    -6.162    -6.243    -0.081     -3.97
-   H+              3.118e-07   2.692e-07    -6.506    -6.570    -0.064      0.00
+   OH-             6.258e-07   5.332e-07    -6.204    -6.273    -0.070     -4.02
+   H+              3.284e-07   2.883e-07    -6.484    -6.540    -0.056      0.00
    H2O             5.551e+01   9.997e-01     1.744    -0.000     0.000     18.42
-Ca            1.123e-02
-   Ca+2            7.714e-03   3.893e-03    -2.113    -2.410    -0.297    -17.97
-   CaSO4           3.516e-03   3.541e-03    -2.454    -2.451     0.003      8.51
-   CaHSO4+         1.692e-08   1.413e-08    -7.772    -7.850    -0.078     (0)  
-   CaOH+           2.872e-09   2.400e-09    -8.542    -8.620    -0.078     (0)  
-H(0)          5.355e-33
-   H2              2.678e-33   2.697e-33   -32.572   -32.569     0.003     28.58
-O(0)          2.690e-15
-   O2              1.345e-15   1.355e-15   -14.871   -14.868     0.003     32.75
+Ca            1.010e-02
+   Ca+2            5.351e-03   2.954e-03    -2.272    -2.530    -0.258    -18.08
+   CaSO4           4.752e-03   4.763e-03    -2.323    -2.322     0.001     10.03
+   CaHSO4+         1.023e-08   8.756e-09    -7.990    -8.058    -0.067     (0)  
+   CaOH+           1.986e-09   1.700e-09    -8.702    -8.770    -0.067     (0)  
+H(0)          5.877e-33
+   H2              2.939e-33   2.953e-33   -32.532   -32.530     0.002     28.58
+O(0)          2.681e-15
+   O2              1.340e-15   1.347e-15   -14.873   -14.871     0.002     32.75
 S(-2)         0.000e+00
-   HS-             0.000e+00   0.000e+00   -97.937   -98.018    -0.081     21.17
-   H2S             0.000e+00   0.000e+00   -98.014   -98.010     0.003     43.27
-   S-2             0.000e+00   0.000e+00  -102.923  -103.225    -0.302     (0)  
-   (H2S)2          0.000e+00   0.000e+00  -196.962  -196.959     0.003     27.41
-S(6)          1.123e-02
-   SO4-2           7.714e-03   3.837e-03    -2.113    -2.416    -0.303     20.97
-   CaSO4           3.516e-03   3.541e-03    -2.454    -2.451     0.003      8.51
-   HSO4-           3.614e-07   3.019e-07    -6.442    -6.520    -0.078     41.58
-   CaHSO4+         1.692e-08   1.413e-08    -7.772    -7.850    -0.078     (0)  
+   HS-             0.000e+00   0.000e+00   -97.879   -97.948    -0.070     21.12
+   H2S             0.000e+00   0.000e+00   -97.913   -97.911     0.002     43.27
+   S-2             0.000e+00   0.000e+00  -102.924  -103.185    -0.262     (0)  
+   (H2S)2          0.000e+00   0.000e+00  -196.762  -196.760     0.002     27.41
+S(6)          1.010e-02
+   SO4-2           5.351e-03   2.924e-03    -2.272    -2.534    -0.262     16.04
+   CaSO4           4.752e-03   4.763e-03    -2.323    -2.322     0.001     10.03
+   HSO4-           2.880e-07   2.465e-07    -6.541    -6.608    -0.067     41.54
+   CaHSO4+         1.023e-08   8.756e-09    -7.990    -8.058    -0.067     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(342 K,   1 atm)
 
-  Anhydrite         0.00     -4.83   -4.83  CaSO4
-  Gypsum           -0.14     -4.83   -4.69  CaSO4:2H2O
-  H2(g)           -29.43    -32.57   -3.14  H2
+  Anhydrite         0.00     -5.06   -5.06  CaSO4
+  Gypsum           -0.19     -5.06   -4.88  CaSO4:2H2O
+  H2(g)           -29.39    -32.53   -3.14  H2
   H2O(g)           -0.53     -0.00    0.53  H2O
-  H2S(g)          -96.66   -104.59   -7.93  H2S
+  H2S(g)          -96.56   -104.49   -7.93  H2S
   O2(g)           -11.78    -14.87   -3.09  O2
-  Sulfur          -72.74    -68.76    3.99  S
+  Sulfur          -72.68    -68.70    3.99  S
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -3859,26 +3859,26 @@ Using temperature 1.
                                                       Moles in assemblage
 Phase               SI  log IAP  log K(T, P)   Initial       Final       Delta
 
-Anhydrite         0.00    -4.84     -4.84    1.000e+00   1.989e+00   9.886e-01
-Gypsum           -0.15    -4.84     -4.69    1.000e+00           0  -1.000e+00
+Anhydrite         0.00    -5.08     -5.08    1.000e+00   1.990e+00   9.897e-01
+Gypsum           -0.19    -5.08     -4.89    1.000e+00           0  -1.000e+00
 
 -----------------------------Solution composition------------------------------
 
 	Elements           Molality       Moles
 
-	Ca                1.099e-02   1.139e-02
-	S                 1.099e-02   1.139e-02
+	Ca                9.912e-03   1.027e-02
+	S                 9.912e-03   1.027e-02
 
 ----------------------------Description of solution----------------------------
 
-                                       pH  =   6.561      Charge balance
-                                       pe  =   8.003      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  70°C)  = 3946
-                          Density (g/cm³)  =   0.97917
-                               Volume (L)  =   1.05965
-                        Viscosity (mPa s)  =   0.40686
+                                       pH  =   6.530      Charge balance
+                                       pe  =   8.016      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm,  70°C)  = 2633
+                          Density (g/cm³)  =   0.97904
+                               Volume (L)  =   1.05964
+                        Viscosity (mPa s)  =   0.40630
                         Activity of water  =   1.000
-                 Ionic strength (mol/kgw)  =   3.027e-02
+                 Ionic strength (mol/kgw)  =   2.086e-02
                        Mass of water (kg)  =   1.036e+00
                  Total alkalinity (eq/kg)  =   1.174e-09
                          Temperature (°C)  =  70.00
@@ -3886,47 +3886,47 @@ Gypsum           -0.15    -4.84     -4.69    1.000e+00           0  -1.000e+00
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
                                Iterations  =  14
                                   Total H  = 1.150124e+02
-                                  Total O  = 5.755178e+01
+                                  Total O  = 5.754729e+01
 
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
    Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
-   OH-             7.072e-07   5.874e-07    -6.150    -6.231    -0.081     -4.00
-   H+              3.183e-07   2.749e-07    -6.497    -6.561    -0.064      0.00
+   OH-             6.416e-07   5.475e-07    -6.193    -6.262    -0.069     -4.06
+   H+              3.357e-07   2.950e-07    -6.474    -6.530    -0.056      0.00
    H2O             5.551e+01   9.997e-01     1.744    -0.000     0.000     18.43
-Ca            1.099e-02
-   Ca+2            7.567e-03   3.832e-03    -2.121    -2.417    -0.295    -18.00
-   CaSO4           3.428e-03   3.452e-03    -2.465    -2.462     0.003      8.53
-   CaHSO4+         1.720e-08   1.438e-08    -7.764    -7.842    -0.078     (0)  
-   CaOH+           2.765e-09   2.312e-09    -8.558    -8.636    -0.078     (0)  
-H(0)          7.103e-33
-   H2              3.551e-33   3.576e-33   -32.450   -32.447     0.003     28.58
-O(0)          2.685e-15
-   O2              1.343e-15   1.352e-15   -14.872   -14.869     0.003     32.79
+Ca            9.912e-03
+   Ca+2            5.216e-03   2.893e-03    -2.283    -2.539    -0.256    -18.11
+   CaSO4           4.696e-03   4.706e-03    -2.328    -2.327     0.001     10.07
+   CaHSO4+         1.031e-08   8.835e-09    -7.987    -8.054    -0.067     (0)  
+   CaOH+           1.898e-09   1.627e-09    -8.722    -8.789    -0.067     (0)  
+H(0)          7.729e-33
+   H2              3.864e-33   3.883e-33   -32.413   -32.411     0.002     28.58
+O(0)          2.677e-15
+   O2              1.339e-15   1.345e-15   -14.873   -14.871     0.002     32.79
 S(-2)         0.000e+00
-   HS-             0.000e+00   0.000e+00   -97.543   -97.624    -0.081     21.15
-   H2S             0.000e+00   0.000e+00   -97.614   -97.611     0.003     43.37
-   S-2             0.000e+00   0.000e+00  -102.517  -102.818    -0.300     (0)  
-   (H2S)2          0.000e+00   0.000e+00  -196.159  -196.156     0.003     27.32
-S(6)          1.099e-02
-   SO4-2           7.567e-03   3.778e-03    -2.121    -2.423    -0.302     20.86
-   CaSO4           3.428e-03   3.452e-03    -2.465    -2.462     0.003      8.53
-   HSO4-           3.733e-07   3.122e-07    -6.428    -6.506    -0.078     41.58
-   CaHSO4+         1.720e-08   1.438e-08    -7.764    -7.842    -0.078     (0)  
+   HS-             0.000e+00   0.000e+00   -97.502   -97.570    -0.069     21.10
+   H2S             0.000e+00   0.000e+00   -97.530   -97.527     0.002     43.37
+   S-2             0.000e+00   0.000e+00  -102.536  -102.795    -0.259     (0)  
+   (H2S)2          0.000e+00   0.000e+00  -195.990  -195.988     0.002     27.32
+S(6)          9.912e-03
+   SO4-2           5.216e-03   2.864e-03    -2.283    -2.543    -0.260     15.98
+   CaSO4           4.696e-03   4.706e-03    -2.328    -2.327     0.001     10.07
+   HSO4-           2.964e-07   2.540e-07    -6.528    -6.595    -0.067     41.54
+   CaHSO4+         1.031e-08   8.835e-09    -7.987    -8.054    -0.067     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(343 K,   1 atm)
 
-  Anhydrite         0.00     -4.84   -4.84  CaSO4
-  Gypsum           -0.15     -4.84   -4.69  CaSO4:2H2O
-  H2(g)           -29.31    -32.45   -3.14  H2
+  Anhydrite         0.00     -5.08   -5.08  CaSO4
+  Gypsum           -0.19     -5.08   -4.89  CaSO4:2H2O
+  H2(g)           -29.27    -32.41   -3.14  H2
   H2O(g)           -0.52     -0.00    0.51  H2O
-  H2S(g)          -96.25   -104.18   -7.93  H2S
+  H2S(g)          -96.17   -104.10   -7.93  H2S
   O2(g)           -11.78    -14.87   -3.09  O2
-  Sulfur          -72.45    -68.48    3.97  S
+  Sulfur          -72.40    -68.44    3.97  S
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -3942,26 +3942,26 @@ Using temperature 1.
                                                       Moles in assemblage
 Phase               SI  log IAP  log K(T, P)   Initial       Final       Delta
 
-Anhydrite         0.00    -4.85     -4.85    1.000e+00   1.989e+00   9.888e-01
-Gypsum           -0.16    -4.85     -4.70    1.000e+00           0  -1.000e+00
+Anhydrite         0.00    -5.10     -5.10    1.000e+00   1.990e+00   9.899e-01
+Gypsum           -0.20    -5.10     -4.90    1.000e+00           0  -1.000e+00
 
 -----------------------------Solution composition------------------------------
 
 	Elements           Molality       Moles
 
-	Ca                1.076e-02   1.115e-02
-	S                 1.076e-02   1.115e-02
+	Ca                9.724e-03   1.007e-02
+	S                 9.724e-03   1.007e-02
 
 ----------------------------Description of solution----------------------------
 
-                                       pH  =   6.552      Charge balance
-                                       pe  =   7.950      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  71°C)  = 3923
-                          Density (g/cm³)  =   0.97857
-                               Volume (L)  =   1.06027
-                        Viscosity (mPa s)  =   0.40131
+                                       pH  =   6.520      Charge balance
+                                       pe  =   7.965      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm,  71°C)  = 2603
+                          Density (g/cm³)  =   0.97844
+                               Volume (L)  =   1.06026
+                        Viscosity (mPa s)  =   0.40075
                         Activity of water  =   1.000
-                 Ionic strength (mol/kgw)  =   2.969e-02
+                 Ionic strength (mol/kgw)  =   2.034e-02
                        Mass of water (kg)  =   1.036e+00
                  Total alkalinity (eq/kg)  =   1.174e-09
                          Temperature (°C)  =  71.00
@@ -3969,47 +3969,47 @@ Gypsum           -0.16    -4.85     -4.70    1.000e+00           0  -1.000e+00
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
                                Iterations  =  14
                                   Total H  = 1.150124e+02
-                                  Total O  = 5.755082e+01
+                                  Total O  = 5.754652e+01
 
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
    Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
-   OH-             7.264e-07   6.040e-07    -6.139    -6.219    -0.080     -4.04
-   H+              3.249e-07   2.808e-07    -6.488    -6.552    -0.063      0.00
+   OH-             6.577e-07   5.620e-07    -6.182    -6.250    -0.068     -4.09
+   H+              3.431e-07   3.018e-07    -6.465    -6.520    -0.056      0.00
    H2O             5.551e+01   9.997e-01     1.744    -0.000     0.000     18.44
-Ca            1.076e-02
-   Ca+2            7.423e-03   3.772e-03    -2.129    -2.423    -0.294    -18.03
-   CaSO4           3.341e-03   3.364e-03    -2.476    -2.473     0.003      8.54
-   CaHSO4+         1.748e-08   1.464e-08    -7.757    -7.835    -0.077     (0)  
-   CaOH+           2.663e-09   2.229e-09    -8.575    -8.652    -0.077     (0)  
-H(0)          9.405e-33
-   H2              4.703e-33   4.735e-33   -32.328   -32.325     0.003     28.58
-O(0)          2.681e-15
-   O2              1.340e-15   1.349e-15   -14.873   -14.870     0.003     32.83
+Ca            9.724e-03
+   Ca+2            5.084e-03   2.833e-03    -2.294    -2.548    -0.254    -18.14
+   CaSO4           4.640e-03   4.650e-03    -2.333    -2.333     0.001     10.11
+   CaHSO4+         1.038e-08   8.913e-09    -7.984    -8.050    -0.066     (0)  
+   CaOH+           1.815e-09   1.558e-09    -8.741    -8.808    -0.066     (0)  
+H(0)          1.014e-32
+   H2              5.069e-33   5.093e-33   -32.295   -32.293     0.002     28.58
+O(0)          2.676e-15
+   O2              1.338e-15   1.344e-15   -14.874   -14.872     0.002     32.83
 S(-2)         0.000e+00
-   HS-             0.000e+00   0.000e+00   -97.152   -97.232    -0.080     21.12
-   H2S             0.000e+00   0.000e+00   -97.217   -97.215     0.003     43.48
-   S-2             0.000e+00   0.000e+00  -102.114  -102.413    -0.299     (0)  
-   (H2S)2          0.000e+00   0.000e+00  -195.361  -195.358     0.003     27.24
-S(6)          1.076e-02
-   SO4-2           7.422e-03   3.719e-03    -2.129    -2.430    -0.300     20.74
-   CaSO4           3.341e-03   3.364e-03    -2.476    -2.473     0.003      8.54
-   HSO4-           3.856e-07   3.227e-07    -6.414    -6.491    -0.077     41.57
-   CaHSO4+         1.748e-08   1.464e-08    -7.757    -7.835    -0.077     (0)  
+   HS-             0.000e+00   0.000e+00   -97.128   -97.197    -0.068     21.08
+   H2S             0.000e+00   0.000e+00   -97.150   -97.148     0.002     43.48
+   S-2             0.000e+00   0.000e+00  -102.152  -102.409    -0.257     (0)  
+   (H2S)2          0.000e+00   0.000e+00  -195.226  -195.224     0.002     27.24
+S(6)          9.724e-03
+   SO4-2           5.084e-03   2.806e-03    -2.294    -2.552    -0.258     15.91
+   CaSO4           4.640e-03   4.650e-03    -2.333    -2.333     0.001     10.11
+   HSO4-           3.049e-07   2.617e-07    -6.516    -6.582    -0.066     41.53
+   CaHSO4+         1.038e-08   8.913e-09    -7.984    -8.050    -0.066     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(344 K,   1 atm)
 
-  Anhydrite         0.00     -4.85   -4.85  CaSO4
-  Gypsum           -0.16     -4.85   -4.70  CaSO4:2H2O
-  H2(g)           -29.19    -32.32   -3.14  H2
+  Anhydrite         0.00     -5.10   -5.10  CaSO4
+  Gypsum           -0.20     -5.10   -4.90  CaSO4:2H2O
+  H2(g)           -29.16    -32.29   -3.14  H2
   H2O(g)           -0.50     -0.00    0.50  H2O
-  H2S(g)          -95.85   -103.78   -7.93  H2S
+  H2S(g)          -95.79   -103.72   -7.93  H2S
   O2(g)           -11.78    -14.87   -3.09  O2
-  Sulfur          -72.16    -68.21    3.95  S
+  Sulfur          -72.13    -68.18    3.95  S
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -4025,74 +4025,74 @@ Using temperature 1.
                                                       Moles in assemblage
 Phase               SI  log IAP  log K(T, P)   Initial       Final       Delta
 
-Anhydrite         0.00    -4.87     -4.87    1.000e+00   1.989e+00   9.891e-01
-Gypsum           -0.17    -4.87     -4.70    1.000e+00           0  -1.000e+00
+Anhydrite         0.00    -5.12     -5.12    1.000e+00   1.990e+00   9.901e-01
+Gypsum           -0.21    -5.12     -4.91    1.000e+00           0  -1.000e+00
 
 -----------------------------Solution composition------------------------------
 
 	Elements           Molality       Moles
 
-	Ca                1.054e-02   1.092e-02
-	S                 1.054e-02   1.092e-02
+	Ca                9.540e-03   9.883e-03
+	S                 9.540e-03   9.883e-03
 
 ----------------------------Description of solution----------------------------
 
-                                       pH  =   6.543      Charge balance
-                                       pe  =   7.926      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  72°C)  = 3900
-                          Density (g/cm³)  =   0.97796
-                               Volume (L)  =   1.06090
-                        Viscosity (mPa s)  =   0.39588
+                                       pH  =   6.511      Charge balance
+                                       pe  =   7.915      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm,  72°C)  = 2572
+                          Density (g/cm³)  =   0.97784
+                               Volume (L)  =   1.06089
+                        Viscosity (mPa s)  =   0.39533
                         Activity of water  =   1.000
-                 Ionic strength (mol/kgw)  =   2.912e-02
+                 Ionic strength (mol/kgw)  =   1.982e-02
                        Mass of water (kg)  =   1.036e+00
                  Total alkalinity (eq/kg)  =   1.174e-09
                          Temperature (°C)  =  72.00
-                  Electrical balance (eq)  =  -1.217e-09
+                  Electrical balance (eq)  =  -1.213e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  17
+                               Iterations  =  14
                                   Total H  = 1.150124e+02
-                                  Total O  = 5.754988e+01
+                                  Total O  = 5.754575e+01
 
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
    Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
-   OH-             7.459e-07   6.209e-07    -6.127    -6.207    -0.080     -4.08
-   H+              3.314e-07   2.866e-07    -6.480    -6.543    -0.063      0.00
-   H2O             5.551e+01   9.997e-01     1.744    -0.000     0.000     18.45
-Ca            1.054e-02
-   Ca+2            7.281e-03   3.713e-03    -2.138    -2.430    -0.292    -18.06
-   CaSO4           3.256e-03   3.278e-03    -2.487    -2.484     0.003      8.55
-   CaHSO4+         1.777e-08   1.489e-08    -7.750    -7.827    -0.077     (0)  
-   CaOH+           2.565e-09   2.149e-09    -8.591    -8.668    -0.077     (0)  
-H(0)          1.086e-32
-   H2              5.432e-33   5.469e-33   -32.265   -32.262     0.003     28.58
-O(0)          3.505e-15
-   O2              1.752e-15   1.764e-15   -14.756   -14.753     0.003     32.87
+   OH-             6.741e-07   5.768e-07    -6.171    -6.239    -0.068     -4.13
+   H+              3.505e-07   3.086e-07    -6.455    -6.511    -0.055      0.00
+   H2O             5.551e+01   9.998e-01     1.744    -0.000     0.000     18.45
+Ca            9.540e-03
+   Ca+2            4.956e-03   2.774e-03    -2.305    -2.557    -0.252    -18.17
+   CaSO4           4.584e-03   4.593e-03    -2.339    -2.338     0.001     10.15
+   CaHSO4+         1.046e-08   8.989e-09    -7.980    -8.046    -0.066     (0)  
+   CaOH+           1.736e-09   1.491e-09    -8.761    -8.826    -0.066     (0)  
+H(0)          1.325e-32
+   H2              6.625e-33   6.656e-33   -32.179   -32.177     0.002     28.58
+O(0)          2.682e-15
+   O2              1.341e-15   1.347e-15   -14.873   -14.871     0.002     32.87
 S(-2)         0.000e+00
-   HS-             0.000e+00   0.000e+00   -96.998   -97.077    -0.080     21.10
-   H2S             0.000e+00   0.000e+00   -97.057   -97.054     0.003     43.59
-   S-2             0.000e+00   0.000e+00  -101.948  -102.245    -0.297     (0)  
-   (H2S)2          0.000e+00   0.000e+00  -195.036  -195.033     0.003     27.16
-S(6)          1.054e-02
-   SO4-2           7.280e-03   3.662e-03    -2.138    -2.436    -0.298     20.63
-   CaSO4           3.256e-03   3.278e-03    -2.487    -2.484     0.003      8.55
-   HSO4-           3.981e-07   3.336e-07    -6.400    -6.477    -0.077     41.56
-   CaHSO4+         1.777e-08   1.489e-08    -7.750    -7.827    -0.077     (0)  
+   HS-             0.000e+00   0.000e+00   -96.761   -96.829    -0.068     21.06
+   H2S             0.000e+00   0.000e+00   -96.776   -96.774     0.002     43.59
+   S-2             0.000e+00   0.000e+00  -101.773  -102.029    -0.255     (0)  
+   (H2S)2          0.000e+00   0.000e+00  -194.474  -194.472     0.002     27.16
+S(6)          9.540e-03
+   SO4-2           4.955e-03   2.748e-03    -2.305    -2.561    -0.256     15.84
+   CaSO4           4.584e-03   4.593e-03    -2.339    -2.338     0.001     10.15
+   HSO4-           3.136e-07   2.695e-07    -6.504    -6.569    -0.066     41.52
+   CaHSO4+         1.046e-08   8.989e-09    -7.980    -8.046    -0.066     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(345 K,   1 atm)
 
-  Anhydrite         0.00     -4.87   -4.87  CaSO4
-  Gypsum           -0.17     -4.87   -4.70  CaSO4:2H2O
-  H2(g)           -29.13    -32.26   -3.13  H2
+  Anhydrite         0.00     -5.12   -5.12  CaSO4
+  Gypsum           -0.21     -5.12   -4.91  CaSO4:2H2O
+  H2(g)           -29.04    -32.18   -3.13  H2
   H2O(g)           -0.48     -0.00    0.48  H2O
-  H2S(g)          -95.69   -103.62   -7.93  H2S
-  O2(g)           -11.66    -14.75   -3.09  O2
-  Sulfur          -72.05    -68.12    3.93  S
+  H2S(g)          -95.41   -103.34   -7.93  H2S
+  O2(g)           -11.78    -14.87   -3.09  O2
+  Sulfur          -71.86    -67.92    3.93  S
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -4108,74 +4108,74 @@ Using temperature 1.
                                                       Moles in assemblage
 Phase               SI  log IAP  log K(T, P)   Initial       Final       Delta
 
-Anhydrite         0.00    -4.88     -4.88    1.000e+00   1.989e+00   9.893e-01
-Gypsum           -0.18    -4.88     -4.70    1.000e+00           0  -1.000e+00
+Anhydrite         0.00    -5.14     -5.14    1.000e+00   1.990e+00   9.903e-01
+Gypsum           -0.22    -5.14     -4.92    1.000e+00           0  -1.000e+00
 
 -----------------------------Solution composition------------------------------
 
 	Elements           Molality       Moles
 
-	Ca                1.031e-02   1.069e-02
-	S                 1.031e-02   1.069e-02
+	Ca                9.358e-03   9.695e-03
+	S                 9.358e-03   9.695e-03
 
 ----------------------------Description of solution----------------------------
 
-                                       pH  =   6.534      Charge balance
-                                       pe  =   7.873      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  73°C)  = 3876
-                          Density (g/cm³)  =   0.97735
-                               Volume (L)  =   1.06153
-                        Viscosity (mPa s)  =   0.39058
+                                       pH  =   6.501      Charge balance
+                                       pe  =   7.865      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm,  73°C)  = 2541
+                          Density (g/cm³)  =   0.97723
+                               Volume (L)  =   1.06152
+                        Viscosity (mPa s)  =   0.39003
                         Activity of water  =   1.000
-                 Ionic strength (mol/kgw)  =   2.856e-02
+                 Ionic strength (mol/kgw)  =   1.932e-02
                        Mass of water (kg)  =   1.036e+00
                  Total alkalinity (eq/kg)  =   1.174e-09
                          Temperature (°C)  =  73.00
-                  Electrical balance (eq)  =  -1.217e-09
+                  Electrical balance (eq)  =  -1.213e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  17
+                               Iterations  =  14
                                   Total H  = 1.150124e+02
-                                  Total O  = 5.754896e+01
+                                  Total O  = 5.754500e+01
 
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
    Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
-   OH-             7.658e-07   6.382e-07    -6.116    -6.195    -0.079     -4.12
-   H+              3.381e-07   2.926e-07    -6.471    -6.534    -0.063      0.00
-   H2O             5.551e+01   9.997e-01     1.744    -0.000     0.000     18.46
-Ca            1.031e-02
-   Ca+2            7.141e-03   3.654e-03    -2.146    -2.437    -0.291    -18.09
-   CaSO4           3.173e-03   3.194e-03    -2.499    -2.496     0.003      8.57
-   CaHSO4+         1.806e-08   1.514e-08    -7.743    -7.820    -0.076     (0)  
-   CaOH+           2.471e-09   2.072e-09    -8.607    -8.684    -0.076     (0)  
-H(0)          1.432e-32
-   H2              7.162e-33   7.209e-33   -32.145   -32.142     0.003     28.58
-O(0)          3.506e-15
-   O2              1.753e-15   1.765e-15   -14.756   -14.753     0.003     32.91
+   OH-             6.907e-07   5.918e-07    -6.161    -6.228    -0.067     -4.17
+   H+              3.581e-07   3.155e-07    -6.446    -6.501    -0.055      0.00
+   H2O             5.551e+01   9.998e-01     1.744    -0.000     0.000     18.46
+Ca            9.358e-03
+   Ca+2            4.830e-03   2.716e-03    -2.316    -2.566    -0.250    -18.20
+   CaSO4           4.528e-03   4.537e-03    -2.344    -2.343     0.001     10.18
+   CaHSO4+         1.053e-08   9.064e-09    -7.977    -8.043    -0.065     (0)  
+   CaOH+           1.660e-09   1.428e-09    -8.780    -8.845    -0.065     (0)  
+H(0)          1.731e-32
+   H2              8.653e-33   8.692e-33   -32.063   -32.061     0.002     28.58
+O(0)          2.681e-15
+   O2              1.341e-15   1.347e-15   -14.873   -14.871     0.002     32.91
 S(-2)         0.000e+00
-   HS-             0.000e+00   0.000e+00   -96.613   -96.692    -0.079     21.08
-   H2S             0.000e+00   0.000e+00   -96.667   -96.664     0.003     43.69
-   S-2             0.000e+00   0.000e+00  -101.551  -101.847    -0.296     (0)  
-   (H2S)2          0.000e+00   0.000e+00  -194.251  -194.248     0.003     27.07
-S(6)          1.031e-02
-   SO4-2           7.141e-03   3.605e-03    -2.146    -2.443    -0.297     20.51
-   CaSO4           3.173e-03   3.194e-03    -2.499    -2.496     0.003      8.57
-   HSO4-           4.110e-07   3.447e-07    -6.386    -6.463    -0.076     41.55
-   CaHSO4+         1.806e-08   1.514e-08    -7.743    -7.820    -0.076     (0)  
+   HS-             0.000e+00   0.000e+00   -96.395   -96.462    -0.067     21.03
+   H2S             0.000e+00   0.000e+00   -96.403   -96.401     0.002     43.69
+   S-2             0.000e+00   0.000e+00  -101.396  -101.649    -0.253     (0)  
+   (H2S)2          0.000e+00   0.000e+00  -193.723  -193.721     0.002     27.07
+S(6)          9.358e-03
+   SO4-2           4.830e-03   2.692e-03    -2.316    -2.570    -0.254     15.78
+   CaSO4           4.528e-03   4.537e-03    -2.344    -2.343     0.001     10.18
+   HSO4-           3.226e-07   2.775e-07    -6.491    -6.557    -0.065     41.51
+   CaHSO4+         1.053e-08   9.064e-09    -7.977    -8.043    -0.065     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(346 K,   1 atm)
 
-  Anhydrite         0.00     -4.88   -4.88  CaSO4
-  Gypsum           -0.18     -4.88   -4.70  CaSO4:2H2O
-  H2(g)           -29.01    -32.14   -3.13  H2
+  Anhydrite         0.00     -5.14   -5.14  CaSO4
+  Gypsum           -0.22     -5.14   -4.92  CaSO4:2H2O
+  H2(g)           -28.93    -32.06   -3.13  H2
   H2O(g)           -0.46     -0.00    0.46  H2O
-  H2S(g)          -95.29   -103.23   -7.94  H2S
-  O2(g)           -11.66    -14.75   -3.09  O2
-  Sulfur          -71.77    -67.85    3.92  S
+  H2S(g)          -95.03   -102.96   -7.94  H2S
+  O2(g)           -11.78    -14.87   -3.09  O2
+  Sulfur          -71.59    -67.67    3.92  S
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -4191,74 +4191,74 @@ Using temperature 1.
                                                       Moles in assemblage
 Phase               SI  log IAP  log K(T, P)   Initial       Final       Delta
 
-Anhydrite         0.00    -4.89     -4.89    1.000e+00   1.990e+00   9.895e-01
-Gypsum           -0.18    -4.89     -4.71    1.000e+00           0  -1.000e+00
+Anhydrite         0.00    -5.15     -5.15    1.000e+00   1.990e+00   9.905e-01
+Gypsum           -0.22    -5.15     -4.93    1.000e+00           0  -1.000e+00
 
 -----------------------------Solution composition------------------------------
 
 	Elements           Molality       Moles
 
-	Ca                1.010e-02   1.046e-02
-	S                 1.010e-02   1.046e-02
+	Ca                9.180e-03   9.511e-03
+	S                 9.180e-03   9.511e-03
 
 ----------------------------Description of solution----------------------------
 
-                                       pH  =   6.525      Charge balance
-                                       pe  =   7.790      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  74°C)  = 3851
-                          Density (g/cm³)  =   0.97673
-                               Volume (L)  =   1.06217
-                        Viscosity (mPa s)  =   0.38540
+                                       pH  =   6.491      Charge balance
+                                       pe  =   7.816      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm,  74°C)  = 2511
+                          Density (g/cm³)  =   0.97662
+                               Volume (L)  =   1.06216
+                        Viscosity (mPa s)  =   0.38485
                         Activity of water  =   1.000
-                 Ionic strength (mol/kgw)  =   2.802e-02
+                 Ionic strength (mol/kgw)  =   1.883e-02
                        Mass of water (kg)  =   1.036e+00
                  Total alkalinity (eq/kg)  =   1.174e-09
                          Temperature (°C)  =  74.00
-                  Electrical balance (eq)  =  -1.217e-09
+                  Electrical balance (eq)  =  -1.213e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  17
+                               Iterations  =  14
                                   Total H  = 1.150124e+02
-                                  Total O  = 5.754806e+01
+                                  Total O  = 5.754426e+01
 
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
    Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
-   OH-             7.861e-07   6.558e-07    -6.105    -6.183    -0.079     -4.16
-   H+              3.448e-07   2.985e-07    -6.462    -6.525    -0.063      0.00
-   H2O             5.551e+01   9.997e-01     1.744    -0.000     0.000     18.47
-Ca            1.010e-02
-   Ca+2            7.004e-03   3.596e-03    -2.155    -2.444    -0.289    -18.12
-   CaSO4           3.092e-03   3.112e-03    -2.510    -2.507     0.003      8.58
-   CaHSO4+         1.834e-08   1.540e-08    -7.737    -7.813    -0.076     (0)  
-   CaOH+           2.381e-09   1.999e-09    -8.623    -8.699    -0.076     (0)  
-H(0)          2.168e-32
-   H2              1.084e-32   1.091e-32   -31.965   -31.962     0.003     28.58
-O(0)          2.653e-15
-   O2              1.326e-15   1.335e-15   -14.877   -14.875     0.003     32.95
+   OH-             7.076e-07   6.071e-07    -6.150    -6.217    -0.067     -4.21
+   H+              3.657e-07   3.225e-07    -6.437    -6.491    -0.055      0.00
+   H2O             5.551e+01   9.998e-01     1.744    -0.000     0.000     18.47
+Ca            9.180e-03
+   Ca+2            4.708e-03   2.660e-03    -2.327    -2.575    -0.248    -18.24
+   CaSO4           4.472e-03   4.481e-03    -2.350    -2.349     0.001     10.22
+   CaHSO4+         1.061e-08   9.137e-09    -7.974    -8.039    -0.065     (0)  
+   CaOH+           1.588e-09   1.368e-09    -8.799    -8.864    -0.065     (0)  
+H(0)          2.255e-32
+   H2              1.127e-32   1.132e-32   -31.948   -31.946     0.002     28.58
+O(0)          2.683e-15
+   O2              1.341e-15   1.347e-15   -14.872   -14.871     0.002     32.95
 S(-2)         0.000e+00
-   HS-             0.000e+00   0.000e+00   -95.988   -96.067    -0.079     21.05
-   H2S             0.000e+00   0.000e+00   -96.036   -96.034     0.003     43.79
-   S-2             0.000e+00   0.000e+00  -100.914  -101.208    -0.294     (0)  
-   (H2S)2          0.000e+00   0.000e+00  -192.985  -192.982     0.003     26.98
-S(6)          1.010e-02
-   SO4-2           7.004e-03   3.549e-03    -2.155    -2.450    -0.295     20.38
-   CaSO4           3.092e-03   3.112e-03    -2.510    -2.507     0.003      8.58
-   HSO4-           4.242e-07   3.561e-07    -6.372    -6.448    -0.076     41.54
-   CaHSO4+         1.834e-08   1.540e-08    -7.737    -7.813    -0.076     (0)  
+   HS-             0.000e+00   0.000e+00   -96.032   -96.098    -0.067     21.01
+   H2S             0.000e+00   0.000e+00   -96.033   -96.031     0.002     43.79
+   S-2             0.000e+00   0.000e+00  -101.022  -101.273    -0.251     (0)  
+   (H2S)2          0.000e+00   0.000e+00  -192.980  -192.978     0.002     26.98
+S(6)          9.180e-03
+   SO4-2           4.708e-03   2.636e-03    -2.327    -2.579    -0.252     15.70
+   CaSO4           4.472e-03   4.481e-03    -2.350    -2.349     0.001     10.22
+   HSO4-           3.317e-07   2.857e-07    -6.479    -6.544    -0.065     41.50
+   CaHSO4+         1.061e-08   9.137e-09    -7.974    -8.039    -0.065     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(347 K,   1 atm)
 
-  Anhydrite         0.00     -4.89   -4.89  CaSO4
-  Gypsum           -0.18     -4.89   -4.71  CaSO4:2H2O
-  H2(g)           -28.83    -31.96   -3.13  H2
+  Anhydrite         0.00     -5.15   -5.15  CaSO4
+  Gypsum           -0.22     -5.15   -4.93  CaSO4:2H2O
+  H2(g)           -28.81    -31.95   -3.13  H2
   H2O(g)           -0.44     -0.00    0.44  H2O
-  H2S(g)          -94.66   -102.59   -7.94  H2S
-  O2(g)           -11.78    -14.87   -3.10  O2
-  Sulfur          -71.30    -67.40    3.90  S
+  H2S(g)          -94.65   -102.59   -7.94  H2S
+  O2(g)           -11.77    -14.87   -3.10  O2
+  Sulfur          -71.32    -67.42    3.90  S
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -4274,26 +4274,26 @@ Using temperature 1.
                                                       Moles in assemblage
 Phase               SI  log IAP  log K(T, P)   Initial       Final       Delta
 
-Anhydrite         0.00    -4.91     -4.91    1.000e+00   1.990e+00   9.898e-01
-Gypsum           -0.19    -4.91     -4.71    1.000e+00           0  -1.000e+00
+Anhydrite         0.00    -5.17     -5.17    1.000e+00   1.991e+00   9.907e-01
+Gypsum           -0.23    -5.17     -4.94    1.000e+00           0  -1.000e+00
 
 -----------------------------Solution composition------------------------------
 
 	Elements           Molality       Moles
 
-	Ca                9.882e-03   1.024e-02
-	S                 9.882e-03   1.024e-02
+	Ca                9.004e-03   9.329e-03
+	S                 9.004e-03   9.329e-03
 
 ----------------------------Description of solution----------------------------
 
-                                       pH  =   6.516      Charge balance
-                                       pe  =   7.738      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  75°C)  = 3826
-                          Density (g/cm³)  =   0.97611
-                               Volume (L)  =   1.06282
-                        Viscosity (mPa s)  =   0.38033
+                                       pH  =   6.482      Charge balance
+                                       pe  =   7.765      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm,  75°C)  = 2480
+                          Density (g/cm³)  =   0.97600
+                               Volume (L)  =   1.06281
+                        Viscosity (mPa s)  =   0.37978
                         Activity of water  =   1.000
-                 Ionic strength (mol/kgw)  =   2.748e-02
+                 Ionic strength (mol/kgw)  =   1.835e-02
                        Mass of water (kg)  =   1.036e+00
                  Total alkalinity (eq/kg)  =   1.174e-09
                          Temperature (°C)  =  75.00
@@ -4301,47 +4301,47 @@ Gypsum           -0.19    -4.91     -4.71    1.000e+00           0  -1.000e+00
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
                                Iterations  =  17
                                   Total H  = 1.150124e+02
-                                  Total O  = 5.754717e+01
+                                  Total O  = 5.754353e+01
 
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
    Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
-   OH-             8.067e-07   6.737e-07    -6.093    -6.172    -0.078     -4.20
-   H+              3.515e-07   3.046e-07    -6.454    -6.516    -0.062      0.00
-   H2O             5.551e+01   9.997e-01     1.744    -0.000     0.000     18.48
-Ca            9.882e-03
-   Ca+2            6.869e-03   3.539e-03    -2.163    -2.451    -0.288    -18.15
-   CaSO4           3.012e-03   3.031e-03    -2.521    -2.518     0.003      8.59
-   CaHSO4+         1.863e-08   1.565e-08    -7.730    -7.805    -0.076     (0)  
-   CaOH+           2.295e-09   1.928e-09    -8.639    -8.715    -0.076     (0)  
-H(0)          2.849e-32
-   H2              1.424e-32   1.433e-32   -31.846   -31.844     0.003     28.58
-O(0)          2.655e-15
-   O2              1.327e-15   1.336e-15   -14.877   -14.874     0.003     32.99
+   OH-             7.247e-07   6.226e-07    -6.140    -6.206    -0.066     -4.26
+   H+              3.734e-07   3.296e-07    -6.428    -6.482    -0.054      0.00
+   H2O             5.551e+01   9.998e-01     1.744    -0.000     0.000     18.48
+Ca            9.004e-03
+   Ca+2            4.589e-03   2.604e-03    -2.338    -2.584    -0.246    -18.27
+   CaSO4           4.416e-03   4.424e-03    -2.355    -2.354     0.001     10.26
+   CaHSO4+         1.068e-08   9.208e-09    -7.972    -8.036    -0.064     (0)  
+   CaOH+           1.520e-09   1.311e-09    -8.818    -8.882    -0.064     (0)  
+H(0)          2.948e-32
+   H2              1.474e-32   1.480e-32   -31.831   -31.830     0.002     28.58
+O(0)          2.654e-15
+   O2              1.327e-15   1.332e-15   -14.877   -14.875     0.002     32.99
 S(-2)         0.000e+00
-   HS-             0.000e+00   0.000e+00   -95.609   -95.687    -0.078     21.03
-   H2S             0.000e+00   0.000e+00   -95.651   -95.648     0.003     43.89
-   S-2             0.000e+00   0.000e+00  -100.523  -100.815    -0.293     (0)  
-   (H2S)2          0.000e+00   0.000e+00  -192.210  -192.207     0.003     26.89
-S(6)          9.882e-03
-   SO4-2           6.869e-03   3.493e-03    -2.163    -2.457    -0.294     20.26
-   CaSO4           3.012e-03   3.031e-03    -2.521    -2.518     0.003      8.59
-   HSO4-           4.377e-07   3.678e-07    -6.359    -6.434    -0.076     41.53
-   CaHSO4+         1.863e-08   1.565e-08    -7.730    -7.805    -0.076     (0)  
+   H2S             0.000e+00   0.000e+00   -95.657   -95.655     0.002     43.89
+   HS-             0.000e+00   0.000e+00   -95.662   -95.728    -0.066     20.98
+   S-2             0.000e+00   0.000e+00  -100.642  -100.891    -0.249     (0)  
+   (H2S)2          0.000e+00   0.000e+00  -192.223  -192.221     0.002     26.89
+S(6)          9.004e-03
+   SO4-2           4.588e-03   2.582e-03    -2.338    -2.588    -0.250     15.63
+   CaSO4           4.416e-03   4.424e-03    -2.355    -2.354     0.001     10.26
+   HSO4-           3.410e-07   2.941e-07    -6.467    -6.531    -0.064     41.49
+   CaHSO4+         1.068e-08   9.208e-09    -7.972    -8.036    -0.064     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(348 K,   1 atm)
 
-  Anhydrite         0.00     -4.91   -4.91  CaSO4
-  Gypsum           -0.19     -4.91   -4.71  CaSO4:2H2O
-  H2(g)           -28.71    -31.84   -3.13  H2
+  Anhydrite         0.00     -5.17   -5.17  CaSO4
+  Gypsum           -0.23     -5.17   -4.94  CaSO4:2H2O
+  H2(g)           -28.70    -31.83   -3.13  H2
   H2O(g)           -0.42     -0.00    0.42  H2O
-  H2S(g)          -94.26   -102.20   -7.94  H2S
-  O2(g)           -11.78    -14.87   -3.10  O2
-  Sulfur          -71.02    -67.14    3.88  S
+  H2S(g)          -94.27   -102.21   -7.94  H2S
+  O2(g)           -11.78    -14.88   -3.10  O2
+  Sulfur          -71.04    -67.16    3.88  S
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
diff --git a/ex2.sel b/ex2.sel
index 46d6a684..a8ca5968 100644
--- a/ex2.sel
+++ b/ex2.sel
@@ -1,53 +1,53 @@
          sim	       state	        soln	      dist_x	        time	        step	          pH	          pe	        temp	si_anhydrite	   si_gypsum	
            1	      i_soln	           1	         -99	         -99	         -99	           7	           4	      25.000	   -999.9990	   -999.9990	
-           1	       react	           1	         -99	           0	           1	     7.06605	      10.745	      25.000	     -0.3045	      0.0000	
-           1	       react	           1	         -99	           0	           2	      7.0524	     10.6757	      26.000	     -0.2935	      0.0000	
-           1	       react	           1	         -99	           0	           3	     7.03885	     10.6068	      27.000	     -0.2825	      0.0000	
-           1	       react	           1	         -99	           0	           4	      7.0254	     10.5392	      28.000	     -0.2716	      0.0000	
-           1	       react	           1	         -99	           0	           5	     7.01206	     10.4719	      29.000	     -0.2608	      0.0000	
-           1	       react	           1	         -99	           0	           6	     6.99884	     10.4042	      30.000	     -0.2500	      0.0000	
-           1	       react	           1	         -99	           0	           7	     6.98574	     10.3382	      31.000	     -0.2392	      0.0000	
-           1	       react	           1	         -99	           0	           8	     6.97276	     10.2711	      32.000	     -0.2285	      0.0000	
-           1	       react	           1	         -99	           0	           9	     6.95991	     10.2057	      33.000	     -0.2179	      0.0000	
-           1	       react	           1	         -99	           0	          10	     6.94718	     10.1394	      34.000	     -0.2073	      0.0000	
-           1	       react	           1	         -99	           0	          11	     6.93459	     10.0743	      35.000	     -0.1967	      0.0000	
-           1	       react	           1	         -99	           0	          12	     6.92213	     10.0094	      36.000	     -0.1862	      0.0000	
-           1	       react	           1	         -99	           0	          13	     6.90981	    -1.77753	      37.000	     -0.1757	      0.0000	
-           1	       react	           1	         -99	           0	          14	     6.89762	     9.88094	      38.000	     -0.1653	      0.0000	
-           1	       react	           1	         -99	           0	          15	     6.88557	      9.8475	      39.000	     -0.1549	      0.0000	
-           1	       react	           1	         -99	           0	          16	     6.87366	     9.75448	      40.000	     -0.1445	      0.0000	
-           1	       react	           1	         -99	           0	          17	     6.86189	     9.69091	      41.000	     -0.1342	      0.0000	
-           1	       react	           1	         -99	           0	          18	     6.85026	     9.62849	      42.000	     -0.1239	      0.0000	
-           1	       react	           1	         -99	           0	          19	     6.83878	     9.56557	      43.000	     -0.1137	      0.0000	
-           1	       react	           1	         -99	           0	          20	     6.82743	     9.50326	      44.000	     -0.1035	      0.0000	
-           1	       react	           1	         -99	           0	          21	     6.81623	     9.44229	      45.000	     -0.0934	      0.0000	
-           1	       react	           1	         -99	           0	          22	     6.80517	     9.38053	      46.000	     -0.0833	      0.0000	
-           1	       react	           1	         -99	           0	          23	     6.79425	     9.31897	      47.000	     -0.0732	      0.0000	
-           1	       react	           1	         -99	           0	          24	     6.78347	     9.21452	      48.000	     -0.0632	      0.0000	
-           1	       react	           1	         -99	           0	          25	     6.77284	     9.19666	      49.000	     -0.0532	      0.0000	
-           1	       react	           1	         -99	           0	          26	     6.76235	    -1.65493	      50.000	     -0.0432	      0.0000	
-           1	       react	           1	         -99	           0	          27	       6.752	     -2.0958	      51.000	     -0.0333	      0.0000	
-           1	       react	           1	         -99	           0	          28	      6.7418	     9.04692	      52.000	     -0.0234	      0.0000	
-           1	       react	           1	         -99	           0	          29	     6.73173	     8.91531	      53.000	     -0.0136	      0.0000	
-           1	       react	           1	         -99	           0	          30	     6.72181	    -1.62167	      54.000	     -0.0038	      0.0000	
-           1	       react	           1	         -99	           0	          31	     6.71125	      8.8323	      55.000	      0.0000	     -0.0060	
-           1	       react	           1	         -99	           0	          32	     6.70039	     8.80527	      56.000	      0.0000	     -0.0157	
-           1	       react	           1	         -99	           0	          33	     6.68965	     8.74835	      57.000	      0.0000	     -0.0254	
-           1	       react	           1	         -99	           0	          34	     6.67903	     8.66106	      58.000	      0.0000	     -0.0350	
-           1	       react	           1	         -99	           0	          35	     6.66853	     8.60472	      59.000	      0.0000	     -0.0446	
-           1	       react	           1	         -99	           0	          36	     6.65815	     8.54858	      60.000	      0.0000	     -0.0542	
-           1	       react	           1	         -99	           0	          37	     6.64789	     8.49291	      61.000	      0.0000	     -0.0638	
-           1	       react	           1	         -99	           0	          38	     6.63774	      8.4911	      62.000	      0.0000	     -0.0733	
-           1	       react	           1	         -99	           0	          39	     6.62771	     8.38287	      63.000	      0.0000	     -0.0828	
-           1	       react	           1	         -99	           0	          40	      6.6178	     8.32762	      64.000	      0.0000	     -0.0922	
-           1	       react	           1	         -99	           0	          41	       6.608	     8.27306	      65.000	      0.0000	     -0.1016	
-           1	       react	           1	         -99	           0	          42	     6.59833	     8.21823	      66.000	      0.0000	     -0.1110	
-           1	       react	           1	         -99	           0	          43	     6.58876	     8.16425	      67.000	      0.0000	     -0.1204	
-           1	       react	           1	         -99	           0	          44	     6.57931	     8.11019	      68.000	      0.0000	     -0.1297	
-           1	       react	           1	         -99	           0	          45	     6.56998	      8.0567	      69.000	      0.0000	     -0.1390	
-           1	       react	           1	         -99	           0	          46	     6.56075	     8.00299	      70.000	      0.0000	     -0.1483	
-           1	       react	           1	         -99	           0	          47	     6.55165	     7.94953	      71.000	      0.0000	     -0.1575	
-           1	       react	           1	         -99	           0	          48	     6.54265	     7.92562	      72.000	      0.0000	     -0.1667	
-           1	       react	           1	         -99	           0	          49	     6.53376	      7.8729	      73.000	      0.0000	     -0.1758	
-           1	       react	           1	         -99	           0	          50	     6.52499	     7.79009	      74.000	      0.0000	     -0.1850	
-           1	       react	           1	         -99	           0	          51	     6.51633	     7.73789	      75.000	      0.0000	     -0.1941	
+           1	       react	           1	         -99	           0	           1	     7.06823	     10.7383	      25.000	     -0.2342	      0.0000	
+           1	       react	           1	         -99	           0	           2	     7.05439	     10.6675	      26.000	     -0.2223	      0.0000	
+           1	       react	           1	         -99	           0	           3	     7.04064	     10.5967	      27.000	     -0.2105	      0.0000	
+           1	       react	           1	         -99	           0	           4	     7.02696	      10.527	      28.000	     -0.1989	      0.0000	
+           1	       react	           1	         -99	           0	           5	     7.01337	     10.4576	      29.000	     -0.1874	      0.0000	
+           1	       react	           1	         -99	           0	           6	     6.99987	     10.3892	      30.000	     -0.1760	      0.0000	
+           1	       react	           1	         -99	           0	           7	     6.98646	     10.3203	      31.000	     -0.1647	      0.0000	
+           1	       react	           1	         -99	           0	           8	     6.97316	     10.2529	      32.000	     -0.1535	      0.0000	
+           1	       react	           1	         -99	           0	           9	     6.95995	     10.1853	      33.000	     -0.1425	      0.0000	
+           1	       react	           1	         -99	           0	          10	     6.94686	     10.1183	      34.000	     -0.1316	      0.0000	
+           1	       react	           1	         -99	           0	          11	     6.93387	     10.0524	      35.000	     -0.1208	      0.0000	
+           1	       react	           1	         -99	           0	          12	       6.921	     10.0159	      36.000	     -0.1101	      0.0000	
+           1	       react	           1	         -99	           0	          13	     6.90824	     9.91989	      37.000	     -0.0995	      0.0000	
+           1	       react	           1	         -99	           0	          14	     6.89559	    -1.76516	      38.000	     -0.0891	      0.0000	
+           1	       react	           1	         -99	           0	          15	     6.88307	     10.2533	      39.000	     -0.0787	      0.0000	
+           1	       react	           1	         -99	           0	          16	     6.87066	     9.72796	      40.000	     -0.0685	      0.0000	
+           1	       react	           1	         -99	           0	          17	     6.85837	     9.66411	      41.000	     -0.0583	      0.0000	
+           1	       react	           1	         -99	           0	          18	      6.8462	      9.5998	      42.000	     -0.0483	      0.0000	
+           1	       react	           1	         -99	           0	          19	     6.83415	     9.53902	      43.000	     -0.0384	      0.0000	
+           1	       react	           1	         -99	           0	          20	     6.82223	     9.47504	      44.000	     -0.0285	      0.0000	
+           1	       react	           1	         -99	           0	          21	     6.81043	    -1.69352	      45.000	     -0.0188	      0.0000	
+           1	       react	           1	         -99	           0	          22	     6.79875	     9.35314	      46.000	     -0.0092	      0.0000	
+           1	       react	           1	         -99	           0	          23	      6.7871	     9.28488	      47.000	      0.0000	     -0.0004	
+           1	       react	           1	         -99	           0	          24	     6.77466	     9.22522	      48.000	      0.0000	     -0.0098	
+           1	       react	           1	         -99	           0	          25	     6.76235	     9.16496	      49.000	      0.0000	     -0.0191	
+           1	       react	           1	         -99	           0	          26	     6.75014	     9.13629	      50.000	      0.0000	     -0.0284	
+           1	       react	           1	         -99	           0	          27	     6.73805	     9.07807	      51.000	      0.0000	     -0.0375	
+           1	       react	           1	         -99	           0	          28	     6.72608	     8.98963	      52.000	      0.0000	     -0.0465	
+           1	       react	           1	         -99	           0	          29	     6.71423	     8.93234	      53.000	      0.0000	     -0.0555	
+           1	       react	           1	         -99	           0	          30	     6.70249	     8.87542	      54.000	      0.0000	     -0.0644	
+           1	       react	           1	         -99	           0	          31	     6.69086	     8.81863	      55.000	      0.0000	     -0.0732	
+           1	       react	           1	         -99	           0	          32	     6.67935	     8.79272	      56.000	      0.0000	     -0.0818	
+           1	       react	           1	         -99	           0	          33	     6.66796	     8.66422	      57.000	      0.0000	     -0.0905	
+           1	       react	           1	         -99	           0	          34	     6.65668	     8.65249	      58.000	      0.0000	     -0.0990	
+           1	       react	           1	         -99	           0	          35	     6.64552	     8.59687	      59.000	      0.0000	     -0.1074	
+           1	       react	           1	         -99	           0	          36	     6.63447	      8.5428	      60.000	      0.0000	     -0.1158	
+           1	       react	           1	         -99	           0	          37	     6.62354	     8.48807	      61.000	      0.0000	     -0.1240	
+           1	       react	           1	         -99	           0	          38	     6.61272	     8.43404	      62.000	      0.0000	     -0.1322	
+           1	       react	           1	         -99	           0	          39	     6.60201	     8.38036	      63.000	      0.0000	     -0.1403	
+           1	       react	           1	         -99	           0	          40	     6.59141	     8.32752	      64.000	      0.0000	     -0.1484	
+           1	       react	           1	         -99	           0	          41	     6.58092	     8.27447	      65.000	      0.0000	     -0.1563	
+           1	       react	           1	         -99	           0	          42	     6.57055	     8.22176	      66.000	      0.0000	     -0.1642	
+           1	       react	           1	         -99	           0	          43	     6.56029	     8.16975	      67.000	      0.0000	     -0.1720	
+           1	       react	           1	         -99	           0	          44	     6.55013	     8.11813	      68.000	      0.0000	     -0.1797	
+           1	       react	           1	         -99	           0	          45	     6.54008	     8.06687	      69.000	      0.0000	     -0.1873	
+           1	       react	           1	         -99	           0	          46	     6.53015	     8.01573	      70.000	      0.0000	     -0.1949	
+           1	       react	           1	         -99	           0	          47	     6.52032	     7.96505	      71.000	      0.0000	     -0.2024	
+           1	       react	           1	         -99	           0	          48	     6.51059	     7.91503	      72.000	      0.0000	     -0.2098	
+           1	       react	           1	         -99	           0	          49	     6.50097	     7.86507	      73.000	      0.0000	     -0.2172	
+           1	       react	           1	         -99	           0	          50	     6.49146	     7.81557	      74.000	      0.0000	     -0.2245	
+           1	       react	           1	         -99	           0	          51	     6.48205	     7.76517	      75.000	      0.0000	     -0.2317	
diff --git a/ex20a.out b/ex20a.out
index ce948b54..5bef16ec 100644
--- a/ex20a.out
+++ b/ex20a.out
@@ -217,7 +217,7 @@ Calcite                                     2.54e-07
 
             Isotope Ratio	       Ratio	    Input Units
 
-     R(D)                	 1.55760e-04	    -6.6613e-13  permil    
+     R(D)                	 1.55760e-04	    -8.8818e-13  permil    
      R(18O)              	 2.00520e-03	    -3.9446e-07  permil    
      R(13C)              	 1.11802e-02	    -0.00026756  permil    
      R(D) H2O(l)         	 1.55760e-04	      1.138e-05  permil    
@@ -226,7 +226,7 @@ Calcite                                     2.54e-07
      R(18O) OH-          	 1.93086e-03	        -37.072  permil    
      R(D) H3O+           	 1.62250e-04	         41.665  permil    
      R(18O) H3O+         	 2.05157e-03	         23.123  permil    
-     R(D) H2(aq)         	 1.55760e-04	      1.138e-05  permil    
+     R(D) H2(aq)         	 1.55760e-04	     1.1381e-05  permil    
      R(13C) CO2(aq)      	 1.10852e-02	        -8.4965  permil    
      R(18O) CO2(aq)      	 2.08959e-03	         42.084  permil    
      R(D) HCO3-          	 1.55760e-04	     1.1383e-05  permil    
@@ -249,15 +249,15 @@ Alpha D OH-/H2O(l)                          0.23812         -1435         -1435
 Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
 Alpha D H3O+/H2O(l)                          1.0417         40.82         40.82
 Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
-Alpha D H2(aq)/H2O(l)                             1   -2.2204e-12             0
+Alpha D H2(aq)/H2O(l)                             1    1.9984e-12             0
 Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha D HCO3-/H2O(l)                              1    2.2549e-09             0
-Alpha 18O HCO3-/H2O(l)                            1   -2.1094e-12             0
+Alpha D HCO3-/H2O(l)                              1    2.2553e-09             0
+Alpha 18O HCO3-/H2O(l)                            1   -1.9984e-12             0
 Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
-Alpha 18O CO3-2/H2O(l)                            1   -1.5561e-09             0
+Alpha 18O CO3-2/H2O(l)                            1    -1.568e-09             0
 Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
-Alpha D CH4(aq)/H2O(l)                            1   -3.7301e-09             0
-Alpha 13C CH4(aq)/CO2(aq)                         1   -1.8874e-12             0
+Alpha D CH4(aq)/H2O(l)                            1   -3.7468e-09             0
+Alpha 13C CH4(aq)/CO2(aq)                         1   -6.1062e-12             0
 Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
 Alpha 13C Calcite/CO2(aq)                    1.0107        10.641        10.641
 
@@ -275,7 +275,7 @@ Alpha 13C Calcite/CO2(aq)                    1.0107        10.641        10.641
 ----------------------------Description of solution----------------------------
 
                                        pH  =   8.199      Charge balance
-                                       pe  =  -2.402      Adjusted to redox equilibrium
+                                       pe  =  -2.406      Adjusted to redox equilibrium
                         Activity of water  =   0.998
                  Ionic strength (mol/kgw)  =   2.301e-03
                        Mass of water (kg)  =   9.968e-01
@@ -284,7 +284,7 @@ Alpha 13C Calcite/CO2(aq)                    1.0107        10.641        10.641
                          Temperature (°C)  =  25.00
                   Electrical balance (eq)  =   1.667e-13
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
-                               Iterations  =  94
+                               Iterations  =  85
                                   Total H  = 1.109971e+02
                                   Total O  = 5.540110e+01
 
@@ -296,9 +296,9 @@ Alpha 13C Calcite/CO2(aq)                    1.0107        10.641        10.641
    OH-             1.661e-06   1.575e-06    -5.780    -5.803    -0.023     (0)  
    H3O+            6.648e-09   6.328e-09    -8.177    -8.199    -0.021      0.00
    H2O             5.556e+01   9.977e-01     1.745    -0.001     0.000     18.07
-C(-4)         2.760e-27
-   CH4             2.758e-27   2.759e-27   -26.559   -26.559     0.000     (0)  
-   CH3D            1.718e-30   1.719e-30   -29.765   -29.765     0.000     (0)  
+C(-4)         2.966e-27
+   CH4             2.964e-27   2.965e-27   -26.528   -26.528     0.000     (0)  
+   CH3D            1.847e-30   1.848e-30   -29.734   -29.733     0.000     (0)  
 C(4)          1.984e-03
    HCO3-           1.916e-03   1.817e-03    -2.718    -2.741    -0.023     (0)  
    CO2             2.597e-05   2.598e-05    -4.586    -4.585     0.000     (0)  
@@ -336,17 +336,17 @@ Ca            3.098e-04
    CaHCO[18O]O+    1.186e-08   1.126e-08    -7.926    -7.948    -0.023     (0)  
    CaDCO3+         9.216e-10   8.750e-10    -9.035    -9.058    -0.023     (0)  
    Ca[13C]O2[18O]   3.672e-10   3.674e-10    -9.435    -9.435     0.000     (0)  
-D(0)          5.647e-19
-   HD              5.646e-19   5.649e-19   -18.248   -18.248     0.000     (0)  
-   D2              4.397e-23   4.399e-23   -22.357   -22.357     0.000     (0)  
+D(0)          5.749e-19
+   HD              5.748e-19   5.752e-19   -18.240   -18.240     0.000     (0)  
+   D2              4.477e-23   4.479e-23   -22.349   -22.349     0.000     (0)  
 D(1)          1.734e-02
    HDO             1.731e-02   3.108e-04    -1.762    -3.507    -1.746     (0)  
    HD[18O]         3.470e-05   6.233e-07    -4.460    -6.205    -1.746     (0)  
    D2O             1.348e-06   2.421e-08    -5.870    -7.616    -1.746     (0)  
    DCO3-           2.985e-07   2.831e-07    -6.525    -6.548    -0.023     (0)  
-H(0)          3.626e-15
-   H2              1.812e-15   1.813e-15   -14.742   -14.742     0.000     (0)  
-   HD              5.646e-19   5.649e-19   -18.248   -18.248     0.000     (0)  
+H(0)          3.692e-15
+   H2              1.845e-15   1.846e-15   -14.734   -14.734     0.000     (0)  
+   HD              5.748e-19   5.752e-19   -18.240   -18.240     0.000     (0)  
 Na            1.385e-03
    Na+             1.383e-03   1.312e-03    -2.859    -2.882    -0.023     (0)  
    NaHCO3          1.340e-06   1.341e-06    -5.873    -5.873     0.000     (0)  
@@ -358,11 +358,11 @@ Na            1.385e-03
    NaHC[18O]O2     2.687e-09   2.689e-09    -8.571    -8.570     0.000     (0)  
    NaCO2[18O]-     2.083e-09   1.976e-09    -8.681    -8.704    -0.023     (0)  
 O(0)          0.000e+00
-   O2              0.000e+00   0.000e+00   -62.899   -62.899     0.000     (0)  
-   O[18O]          0.000e+00   0.000e+00   -65.296   -65.296     0.000     (0)  
-[13C](-4)     3.059e-29
-   [13C]H4         3.057e-29   3.059e-29   -28.515   -28.514     0.000     (0)  
-   [13C]H3D        1.905e-32   1.906e-32   -31.720   -31.720     0.000     (0)  
+   O2              0.000e+00   0.000e+00   -62.915   -62.915     0.000     (0)  
+   O[18O]          0.000e+00   0.000e+00   -65.312   -65.311     0.000     (0)  
+[13C](-4)     3.287e-29
+   [13C]H4         3.285e-29   3.287e-29   -28.483   -28.483     0.000     (0)  
+   [13C]H3D        2.047e-32   2.048e-32   -31.689   -31.689     0.000     (0)  
 [13C](4)      2.218e-05
    H[13C]O3-       2.143e-05   2.032e-05    -4.669    -4.692    -0.023     (0)  
    [13C]O2         2.878e-07   2.880e-07    -6.541    -6.541     0.000     (0)  
@@ -395,22 +395,22 @@ O(0)          0.000e+00
    HC[18O]O2-      3.842e-06   3.644e-06    -5.415    -5.438    -0.023     (0)  
    HCO[18O]O-      3.842e-06   3.644e-06    -5.415    -5.438    -0.023     (0)  
 [18O](0)      0.000e+00
-   O[18O]          0.000e+00   0.000e+00   -65.296   -65.296     0.000     (0)  
-   [18O]2          0.000e+00   0.000e+00   -68.295   -68.295     0.000     (0)  
+   O[18O]          0.000e+00   0.000e+00   -65.312   -65.311     0.000     (0)  
+   [18O]2          0.000e+00   0.000e+00   -68.310   -68.310     0.000     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
   [13C][18O]2(g)  -10.43    -11.94   -1.50  [13C][18O]2
-  [13C]D4(g)      -40.88    -43.74   -2.86  [13C]D4
-  [13C]H2D2(g)    -32.49    -36.13   -3.64  [13C]H2D2
-  [13C]H3D(g)     -28.86    -32.32   -3.46  [13C]H3D
-  [13C]H4(g)      -25.65    -28.51   -2.86  [13C]H4
-  [13C]HD3(g)     -36.48    -39.94   -3.46  [13C]HD3
+  [13C]D4(g)      -40.85    -43.71   -2.86  [13C]D4
+  [13C]H2D2(g)    -32.46    -36.10   -3.64  [13C]H2D2
+  [13C]H3D(g)     -28.83    -32.29   -3.46  [13C]H3D
+  [13C]H4(g)      -25.62    -28.48   -2.86  [13C]H4
+  [13C]HD3(g)     -36.44    -39.91   -3.46  [13C]HD3
   [13C]O2(g)       -5.07     -6.54   -1.47  [13C]O2
   [13C]O[18O](g)   -7.45     -9.24   -1.79  [13C]O[18O]
-  [18O]2(g)       -66.00    -68.29   -2.29  [18O]2
+  [18O]2(g)       -66.02    -68.31   -2.29  [18O]2
   C[18O]2(g)       -8.48     -9.98   -1.50  C[18O]2
   Ca[13C][18O]3(s) -10.01     -1.86    8.16  Ca[13C][18O]3
   Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
@@ -420,24 +420,24 @@ O(0)          0.000e+00
   CaCO2[18O](s)    -2.22      5.50    7.71  CaCO2[18O]
   CaCO[18O]2(s)    -4.90      2.80    7.70  CaCO[18O]2
   Calcite          -0.01     -8.49   -8.48  CaCO3
-  CD4(g)          -38.93    -41.79   -2.86  CD4
-  CH2D2(g)        -30.54    -34.17   -3.64  CH2D2
-  CH3D(g)         -26.90    -30.37   -3.46  CH3D
-  CH4(g)          -23.70    -26.56   -2.86  CH4
-  CHD3(g)         -34.52    -37.98   -3.46  CHD3
+  CD4(g)          -38.90    -41.76   -2.86  CD4
+  CH2D2(g)        -30.50    -34.14   -3.64  CH2D2
+  CH3D(g)         -26.87    -30.34   -3.46  CH3D
+  CH4(g)          -23.67    -26.53   -2.86  CH4
+  CHD3(g)         -34.49    -37.95   -3.46  CHD3
   CO2(g)           -3.12     -4.59   -1.47  CO2
   CO[18O](g)       -5.50     -7.28   -1.79  CO[18O]
-  D2(g)           -19.21    -22.36   -3.15  D2
+  D2(g)           -19.20    -22.35   -3.15  D2
   D2[18O](g)      -11.89    -10.31    1.58  D2[18O]
   D2O(g)           -9.19     -7.62    1.58  D2O
-  H2(g)           -11.59    -14.74   -3.15  H2
+  H2(g)           -11.58    -14.73   -3.15  H2
   H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
   H2O(g)           -1.51     -0.00    1.51  H2O
-  HD(g)           -15.10    -18.55   -3.45  HD
+  HD(g)           -15.09    -18.54   -3.45  HD
   HD[18O](g)       -7.75     -6.51    1.25  HD[18O]
   HDO(g)           -5.05     -3.81    1.24  HDO
-  O2(g)           -60.01    -62.90   -2.89  O2
-  O[18O](g)       -62.70    -65.60   -2.89  O[18O]
+  O2(g)           -60.02    -62.91   -2.89  O2
+  O[18O](g)       -62.72    -65.61   -2.89  O[18O]
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
diff --git a/ex20b.out b/ex20b.out
index 0dfc16cc..d3af98f8 100644
--- a/ex20b.out
+++ b/ex20b.out
@@ -882,7 +882,7 @@ Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
 Alpha 18O HCO3-/H2O(l)                            1   -4.5519e-12             0
 Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
 Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1   -1.8096e-09             0
+Alpha 18O CO3-2/H2O(l)                            1   -1.3664e-09             0
 Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
 Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
 
@@ -921,7 +921,7 @@ Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
    OH-             3.415e-08   3.176e-08    -7.467    -7.498    -0.032     (0)  
    H2O             5.556e+01   9.980e-01     1.745    -0.001     0.000     18.07
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -122.330  -122.330     0.000     (0)  
+   CH4             0.000e+00   0.000e+00  -122.330  -122.329     0.000     (0)  
 C(4)          4.904e-03
    HCO3-           2.915e-03   2.713e-03    -2.535    -2.567    -0.031     (0)  
    CO2             1.921e-03   1.923e-03    -2.716    -2.716     0.000     (0)  
@@ -950,12 +950,12 @@ Ca            1.504e-03
    Ca[13C]O3       8.262e-09   8.270e-09    -8.083    -8.082     0.000     (0)  
    CaCO2[18O]      4.490e-09   4.494e-09    -8.348    -8.347     0.000     (0)  
 H(0)          1.410e-39
-   H2              7.048e-40   7.055e-40   -39.152   -39.152     0.000     (0)  
-O(0)          1.673e-14
-   O2              8.334e-15   8.342e-15   -14.079   -14.079     0.000     (0)  
-   O[18O]          3.326e-17   3.329e-17   -16.478   -16.478     0.000     (0)  
+   H2              7.050e-40   7.058e-40   -39.152   -39.151     0.000     (0)  
+O(0)          1.672e-14
+   O2              8.327e-15   8.336e-15   -14.079   -14.079     0.000     (0)  
+   O[18O]          3.323e-17   3.326e-17   -16.478   -16.478     0.000     (0)  
 [13C](-4)     0.000e+00
-   [13C]H4         0.000e+00   0.000e+00  -124.292  -124.291     0.000     (0)  
+   [13C]H4         0.000e+00   0.000e+00  -124.291  -124.290     0.000     (0)  
 [13C](4)      5.391e-05
    H[13C]O3-       3.215e-05   2.993e-05    -4.493    -4.524    -0.031     (0)  
    [13C]O2         2.101e-05   2.103e-05    -4.678    -4.677     0.000     (0)  
@@ -974,7 +974,7 @@ O(0)          1.673e-14
    H[13C][18O]O[18O]-   1.280e-10   1.191e-10    -9.893    -9.924    -0.031     (0)  
    [13C][18O]2     9.082e-11   9.091e-11   -10.042   -10.041     0.000     (0)  
 [14C](-4)     0.000e+00
-   [14C]H4         0.000e+00   0.000e+00  -134.417  -134.416     0.000     (0)  
+   [14C]H4         0.000e+00   0.000e+00  -134.416  -134.416     0.000     (0)  
 [14C](4)      4.061e-15
    H[14C]O3-       2.430e-15   2.262e-15   -14.614   -14.645    -0.031     (0)  
    [14C]O2         1.574e-15   1.576e-15   -14.803   -14.802     0.000     (0)  
@@ -998,9 +998,9 @@ O(0)          1.673e-14
    HC[18O]O2-      5.816e-06   5.413e-06    -5.235    -5.267    -0.031     (0)  
    HCO[18O]O-      5.816e-06   5.413e-06    -5.235    -5.267    -0.031     (0)  
    HCO2[18O]-      5.816e-06   5.413e-06    -5.235    -5.267    -0.031     (0)  
-[18O](0)      3.332e-17
-   O[18O]          3.326e-17   3.329e-17   -16.478   -16.478     0.000     (0)  
-   [18O]2          3.318e-20   3.321e-20   -19.479   -19.479     0.000     (0)  
+[18O](0)      3.329e-17
+   O[18O]          3.323e-17   3.326e-17   -16.478   -16.478     0.000     (0)  
+   [18O]2          3.315e-20   3.318e-20   -19.480   -19.479     0.000     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
@@ -1141,10 +1141,10 @@ Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
 Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
 Alpha 18O O2(aq)/H2O(l)                           1   -2.2545e-09             0
 Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1             0             0
+Alpha 18O HCO3-/H2O(l)                            1    2.2204e-13             0
 Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
 Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1   -1.8202e-09             0
+Alpha 18O CO3-2/H2O(l)                            1   -1.4985e-09             0
 Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
 Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
 
@@ -1183,7 +1183,7 @@ Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
    OH-             6.090e-08   5.607e-08    -7.215    -7.251    -0.036     (0)  
    H2O             5.556e+01   9.980e-01     1.745    -0.001     0.000     18.07
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -122.123  -122.122     0.001     (0)  
+   CH4             0.000e+00   0.000e+00  -122.125  -122.124     0.001     (0)  
 C(4)          5.400e-03
    HCO3-           3.868e-03   3.565e-03    -2.413    -2.448    -0.035     (0)  
    CO2             1.430e-03   1.432e-03    -2.845    -2.844     0.001     (0)  
@@ -1213,13 +1213,13 @@ Ca            2.006e-03
    CaHCO[18O]O+    1.383e-07   1.277e-07    -6.859    -6.894    -0.034     (0)  
    Ca[13C]O3       2.442e-08   2.445e-08    -7.612    -7.612     0.001     (0)  
    CaCO2[18O]      1.326e-08   1.328e-08    -7.877    -7.877     0.001     (0)  
-H(0)          1.710e-39
-   H2              8.549e-40   8.560e-40   -39.068   -39.068     0.001     (0)  
-O(0)          1.136e-14
-   O2              5.658e-15   5.666e-15   -14.247   -14.247     0.001     (0)  
-   O[18O]          2.258e-17   2.261e-17   -16.646   -16.646     0.001     (0)  
+H(0)          1.708e-39
+   H2              8.539e-40   8.550e-40   -39.069   -39.068     0.001     (0)  
+O(0)          1.139e-14
+   O2              5.672e-15   5.679e-15   -14.246   -14.246     0.001     (0)  
+   O[18O]          2.263e-17   2.266e-17   -16.645   -16.645     0.001     (0)  
 [13C](-4)     0.000e+00
-   [13C]H4         0.000e+00   0.000e+00  -124.084  -124.083     0.001     (0)  
+   [13C]H4         0.000e+00   0.000e+00  -124.086  -124.085     0.001     (0)  
 [13C](4)      5.947e-05
    H[13C]O3-       4.269e-05   3.935e-05    -4.370    -4.405    -0.035     (0)  
    [13C]O2         1.564e-05   1.566e-05    -4.806    -4.805     0.001     (0)  
@@ -1240,7 +1240,7 @@ O(0)          1.136e-14
    [13C]O2[18O]-2   8.578e-11   6.191e-11   -10.067   -10.208    -0.142     (0)  
    [13C][18O]2     6.763e-11   6.772e-11   -10.170   -10.169     0.001     (0)  
 [14C](-4)     0.000e+00
-   [14C]H4         0.000e+00   0.000e+00  -134.252  -134.251     0.001     (0)  
+   [14C]H4         0.000e+00   0.000e+00  -134.254  -134.254     0.001     (0)  
 [14C](4)      4.061e-15
    H[14C]O3-       2.922e-15   2.694e-15   -14.534   -14.570    -0.035     (0)  
    [14C]O2         1.062e-15   1.063e-15   -14.974   -14.973     0.001     (0)  
@@ -1269,16 +1269,16 @@ O(0)          1.136e-14
    CaHCO2[18O]+    1.383e-07   1.277e-07    -6.859    -6.894    -0.034     (0)  
    CaHCO[18O]O+    1.383e-07   1.277e-07    -6.859    -6.894    -0.034     (0)  
    CaHC[18O]O2+    1.383e-07   1.277e-07    -6.859    -6.894    -0.034     (0)  
-[18O](0)      2.262e-17
-   O[18O]          2.258e-17   2.261e-17   -16.646   -16.646     0.001     (0)  
-   [18O]2          2.252e-20   2.256e-20   -19.647   -19.647     0.001     (0)  
+[18O](0)      2.268e-17
+   O[18O]          2.263e-17   2.266e-17   -16.645   -16.645     0.001     (0)  
+   [18O]2          2.258e-20   2.261e-20   -19.646   -19.646     0.001     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
   [13C][18O]2(g)   -8.70    -10.21   -1.50  [13C][18O]2
-  [13C]H4(g)     -121.22   -124.08   -2.86  [13C]H4
+  [13C]H4(g)     -121.23   -124.09   -2.86  [13C]H4
   [13C]O2(g)       -3.34     -4.81   -1.47  [13C]O2
   [13C]O[18O](g)   -5.72     -7.51   -1.79  [13C]O[18O]
   [14C][18O]2(g)  -18.87    -20.37   -1.50  [14C][18O]2
@@ -1413,12 +1413,12 @@ Calcite                                     5.60e-05
 
 Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
 Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
-Alpha 18O O2(aq)/H2O(l)                           1   -2.2545e-09             0
+Alpha 18O O2(aq)/H2O(l)                           1   -2.2548e-09             0
 Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1   -2.2204e-13             0
+Alpha 18O HCO3-/H2O(l)                            1   -4.4409e-13             0
 Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
 Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1    -1.653e-09             0
+Alpha 18O CO3-2/H2O(l)                            1    -1.715e-09             0
 Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
 Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
 Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
@@ -1438,7 +1438,7 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.989      Charge balance
-                                       pe  =  10.791      Adjusted to redox equilibrium
+                                       pe  =  10.790      Adjusted to redox equilibrium
                         Activity of water  =   0.998
                  Ionic strength (mol/kgw)  =   7.138e-03
                        Mass of water (kg)  =   9.971e-01
@@ -1447,7 +1447,7 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
                          Temperature (°C)  =  25.00
                   Electrical balance (eq)  =   5.094e-13
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
-                               Iterations  =  77
+                               Iterations  =  84
                                   Total H  = 1.110126e+02
                                   Total O  = 5.540996e+01
 
@@ -1460,7 +1460,7 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
    OH-             1.063e-07   9.713e-08    -6.973    -7.013    -0.039     (0)  
    H2O             5.556e+01   9.980e-01     1.745    -0.001     0.000     18.07
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -120.842  -120.842     0.001     (0)  
+   CH4             0.000e+00   0.000e+00  -120.828  -120.827     0.001     (0)  
 C(4)          5.841e-03
    HCO3-           4.704e-03   4.304e-03    -2.328    -2.366    -0.039     (0)  
    CO2             9.959e-04   9.976e-04    -3.002    -3.001     0.001     (0)  
@@ -1489,13 +1489,13 @@ Ca            2.451e-03
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    Ca[13C]O3       6.023e-08   6.033e-08    -7.220    -7.219     0.001     (0)  
    CaCO2[18O]      3.269e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-H(0)          3.910e-39
-   H2              1.955e-39   1.958e-39   -38.709   -38.708     0.001     (0)  
-O(0)          2.171e-15
-   O2              1.081e-15   1.083e-15   -14.966   -14.965     0.001     (0)  
-   O[18O]          4.314e-18   4.321e-18   -17.365   -17.364     0.001     (0)  
+H(0)          3.942e-39
+   H2              1.971e-39   1.974e-39   -38.705   -38.705     0.001     (0)  
+O(0)          2.135e-15
+   O2              1.063e-15   1.065e-15   -14.973   -14.973     0.001     (0)  
+   O[18O]          4.244e-18   4.250e-18   -17.372   -17.372     0.001     (0)  
 [13C](-4)     0.000e+00
-   [13C]H4         0.000e+00   0.000e+00  -122.803  -122.802     0.001     (0)  
+   [13C]H4         0.000e+00   0.000e+00  -122.789  -122.788     0.001     (0)  
 [13C](4)      6.441e-05
    H[13C]O3-       5.195e-05   4.753e-05    -4.284    -4.323    -0.039     (0)  
    [13C]O2         1.090e-05   1.092e-05    -4.962    -4.962     0.001     (0)  
@@ -1515,7 +1515,7 @@ O(0)          2.171e-15
    H[13C]O[18O]2-   2.068e-10   1.892e-10    -9.684    -9.723    -0.039     (0)  
    [13C]O2[18O]-2   1.849e-10   1.295e-10    -9.733    -9.888    -0.155     (0)  
 [14C](-4)     0.000e+00
-   [14C]H4         0.000e+00   0.000e+00  -133.011  -133.010     0.001     (0)  
+   [14C]H4         0.000e+00   0.000e+00  -132.996  -132.996     0.001     (0)  
 [14C](4)      4.023e-15
    H[14C]O3-       3.250e-15   2.973e-15   -14.488   -14.527    -0.039     (0)  
    [14C]O2         6.762e-16   6.773e-16   -15.170   -15.169     0.001     (0)  
@@ -1543,20 +1543,20 @@ O(0)          2.171e-15
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-[18O](0)      4.323e-18
-   O[18O]          4.314e-18   4.321e-18   -17.365   -17.364     0.001     (0)  
-   [18O]2          4.304e-21   4.311e-21   -20.366   -20.365     0.001     (0)  
+[18O](0)      4.252e-18
+   O[18O]          4.244e-18   4.250e-18   -17.372   -17.372     0.001     (0)  
+   [18O]2          4.233e-21   4.240e-21   -20.373   -20.373     0.001     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
   [13C][18O]2(g)   -8.86    -10.36   -1.50  [13C][18O]2
-  [13C]H4(g)     -119.94   -122.80   -2.86  [13C]H4
+  [13C]H4(g)     -119.93   -122.79   -2.86  [13C]H4
   [13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
   [13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
   [14C][18O]2(g)  -19.07    -20.57   -1.50  [14C][18O]2
-  [14C]H4(g)     -130.15   -133.01   -2.86  [14C]H4
+  [14C]H4(g)     -130.14   -133.00   -2.86  [14C]H4
   [14C]O2(g)      -13.70    -15.17   -1.47  [14C]O2
   [14C]O[18O](g)  -16.08    -17.87   -1.79  [14C]O[18O]
   [18O]2(g)       -18.08    -20.37   -2.29  [18O]2
@@ -1573,14 +1573,14 @@ O(0)          2.171e-15
   CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
   CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
   Calcite          -0.01     -8.49   -8.48  CaCO3
-  CH4(g)         -117.98   -120.84   -2.86  CH4
+  CH4(g)         -117.97   -120.83   -2.86  CH4
   CO2(g)           -1.53     -3.00   -1.47  CO2
   CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-  H2(g)           -35.56    -38.71   -3.15  H2
+  H2(g)           -35.55    -38.70   -3.15  H2
   H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
   H2O(g)           -1.51     -0.00    1.51  H2O
-  O2(g)           -12.07    -14.97   -2.89  O2
-  O[18O](g)       -14.77    -17.67   -2.89  O[18O]
+  O2(g)           -12.08    -14.97   -2.89  O2
+  O[18O](g)       -14.78    -17.67   -2.89  O[18O]
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -1689,14 +1689,14 @@ Calcite                                     5.00e-04
 Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
 Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
 Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1    6.6613e-13             0
+Alpha 18O HCO3-/H2O(l)                            1   -2.4425e-12             0
 Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
 Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1   -1.7905e-09             0
+Alpha 18O CO3-2/H2O(l)                            1   -1.7492e-09             0
 Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
 Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
-Alpha 13C CH4(aq)/CO2(aq)                         1   -1.7431e-11             0
-Alpha 14C CH4(aq)/CO2(aq)                         1    -4.885e-12             0
+Alpha 13C CH4(aq)/CO2(aq)                         1   -1.8874e-12             0
+Alpha 14C CH4(aq)/CO2(aq)                         1   -1.0214e-11             0
 Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
 Alpha 13C Calcite/CO2(aq)                    1.0107        10.641        10.641
 Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
@@ -1714,7 +1714,7 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.989      Charge balance
-                                       pe  =  -1.455      Adjusted to redox equilibrium
+                                       pe  =  -1.446      Adjusted to redox equilibrium
                         Activity of water  =   0.998
                  Ionic strength (mol/kgw)  =   7.138e-03
                        Mass of water (kg)  =   9.971e-01
@@ -1723,7 +1723,7 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
                          Temperature (°C)  =  25.00
                   Electrical balance (eq)  =   5.094e-13
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
-                               Iterations  = 133 (234 overall)
+                               Iterations  =  78
                                   Total H  = 1.110126e+02
                                   Total O  = 5.540996e+01
 
@@ -1735,8 +1735,8 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
    H3O+            1.111e-07   1.027e-07    -6.954    -6.989    -0.034      0.00
    OH-             1.063e-07   9.713e-08    -6.973    -7.013    -0.039     (0)  
    H2O             5.556e+01   9.980e-01     1.745    -0.001     0.000     18.07
-C(-4)         1.346e-23
-   CH4             1.346e-23   1.348e-23   -22.871   -22.870     0.001     (0)  
+C(-4)         1.130e-23
+   CH4             1.130e-23   1.132e-23   -22.947   -22.946     0.001     (0)  
 C(4)          5.841e-03
    HCO3-           4.704e-03   4.304e-03    -2.328    -2.366    -0.039     (0)  
    CO2             9.959e-04   9.975e-04    -3.002    -3.001     0.001     (0)  
@@ -1765,13 +1765,13 @@ Ca            2.451e-03
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    Ca[13C]O3       6.028e-08   6.038e-08    -7.220    -7.219     0.001     (0)  
    CaCO2[18O]      3.269e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-H(0)          1.216e-14
-   H2              6.081e-15   6.091e-15   -14.216   -14.215     0.001     (0)  
+H(0)          1.164e-14
+   H2              5.821e-15   5.830e-15   -14.235   -14.234     0.001     (0)  
 O(0)          0.000e+00
-   O2              0.000e+00   0.000e+00   -63.952   -63.951     0.001     (0)  
-   O[18O]          0.000e+00   0.000e+00   -66.351   -66.350     0.001     (0)  
-[13C](-4)     1.475e-25
-   [13C]H4         1.475e-25   1.477e-25   -24.831   -24.831     0.001     (0)  
+   O2              0.000e+00   0.000e+00   -63.914   -63.913     0.001     (0)  
+   O[18O]          0.000e+00   0.000e+00   -66.313   -66.312     0.001     (0)  
+[13C](-4)     1.238e-25
+   [13C]H4         1.238e-25   1.240e-25   -24.907   -24.906     0.001     (0)  
 [13C](4)      6.447e-05
    H[13C]O3-       5.200e-05   4.757e-05    -4.284    -4.323    -0.039     (0)  
    [13C]O2         1.091e-05   1.093e-05    -4.962    -4.961     0.001     (0)  
@@ -1790,8 +1790,8 @@ O(0)          0.000e+00
    H[13C][18O]2O-   2.070e-10   1.894e-10    -9.684    -9.723    -0.039     (0)  
    H[13C]O[18O]2-   2.070e-10   1.894e-10    -9.684    -9.723    -0.039     (0)  
    [13C]O2[18O]-2   1.851e-10   1.297e-10    -9.733    -9.887    -0.155     (0)  
-[14C](-4)     8.417e-36
-   [14C]H4         8.417e-36   8.431e-36   -35.075   -35.074     0.001     (0)  
+[14C](-4)     7.067e-36
+   [14C]H4         7.067e-36   7.078e-36   -35.151   -35.150     0.001     (0)  
 [14C](4)      3.706e-15
    H[14C]O3-       2.994e-15   2.739e-15   -14.524   -14.562    -0.039     (0)  
    [14C]O2         6.229e-16   6.239e-16   -15.206   -15.205     0.001     (0)  
@@ -1820,22 +1820,22 @@ O(0)          0.000e+00
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
 [18O](0)      0.000e+00
-   O[18O]          0.000e+00   0.000e+00   -66.351   -66.350     0.001     (0)  
-   [18O]2          0.000e+00   0.000e+00   -69.352   -69.351     0.001     (0)  
+   O[18O]          0.000e+00   0.000e+00   -66.313   -66.312     0.001     (0)  
+   [18O]2          0.000e+00   0.000e+00   -69.314   -69.313     0.001     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
   [13C][18O]2(g)   -8.86    -10.36   -1.50  [13C][18O]2
-  [13C]H4(g)      -21.97    -24.83   -2.86  [13C]H4
+  [13C]H4(g)      -22.05    -24.91   -2.86  [13C]H4
   [13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
   [13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
   [14C][18O]2(g)  -19.10    -20.60   -1.50  [14C][18O]2
-  [14C]H4(g)      -32.21    -35.07   -2.86  [14C]H4
+  [14C]H4(g)      -32.29    -35.15   -2.86  [14C]H4
   [14C]O2(g)      -13.74    -15.20   -1.47  [14C]O2
   [14C]O[18O](g)  -16.12    -17.90   -1.79  [14C]O[18O]
-  [18O]2(g)       -67.06    -69.35   -2.29  [18O]2
+  [18O]2(g)       -67.02    -69.31   -2.29  [18O]2
   C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
   Ca[13C][18O]3(s) -10.03     -1.87    8.16  Ca[13C][18O]3
   Ca[13C]O2[18O](s)  -4.17      3.53    7.71  Ca[13C]O2[18O]
@@ -1849,14 +1849,14 @@ O(0)          0.000e+00
   CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
   CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
   Calcite          -0.01     -8.49   -8.48  CaCO3
-  CH4(g)          -20.01    -22.87   -2.86  CH4
+  CH4(g)          -20.09    -22.95   -2.86  CH4
   CO2(g)           -1.53     -3.00   -1.47  CO2
   CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-  H2(g)           -11.07    -14.22   -3.15  H2
+  H2(g)           -11.08    -14.23   -3.15  H2
   H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
   H2O(g)           -1.51     -0.00    1.51  H2O
-  O2(g)           -61.06    -63.95   -2.89  O2
-  O[18O](g)       -63.76    -66.65   -2.89  O[18O]
+  O2(g)           -61.02    -63.91   -2.89  O2
+  O[18O](g)       -63.72    -66.61   -2.89  O[18O]
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -1965,14 +1965,14 @@ Calcite                                     5.00e-04
 Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
 Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
 Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1   -8.2157e-12             0
+Alpha 18O HCO3-/H2O(l)                            1   -7.6605e-12             0
 Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
 Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1    -1.542e-09             0
+Alpha 18O CO3-2/H2O(l)                            1   -1.6366e-09             0
 Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
 Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
-Alpha 13C CH4(aq)/CO2(aq)                         1    3.1086e-12             0
-Alpha 14C CH4(aq)/CO2(aq)                         1   -3.1086e-12             0
+Alpha 13C CH4(aq)/CO2(aq)                         1    1.7764e-12             0
+Alpha 14C CH4(aq)/CO2(aq)                         1     1.199e-11             0
 Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
 Alpha 13C Calcite/CO2(aq)                    1.0107        10.641        10.641
 Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
@@ -1990,7 +1990,7 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.989      Charge balance
-                                       pe  =  -1.627      Adjusted to redox equilibrium
+                                       pe  =  -1.594      Adjusted to redox equilibrium
                         Activity of water  =   0.998
                  Ionic strength (mol/kgw)  =   7.138e-03
                        Mass of water (kg)  =   9.971e-01
@@ -1999,7 +1999,7 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
                          Temperature (°C)  =  25.00
                   Electrical balance (eq)  =   5.094e-13
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
-                               Iterations  =  79 (180 overall)
+                               Iterations  =  71
                                   Total H  = 1.110126e+02
                                   Total O  = 5.540996e+01
 
@@ -2011,8 +2011,8 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
    H3O+            1.111e-07   1.027e-07    -6.954    -6.989    -0.034      0.00
    OH-             1.063e-07   9.713e-08    -6.973    -7.013    -0.039     (0)  
    H2O             5.556e+01   9.980e-01     1.745    -0.001     0.000     18.07
-C(-4)         3.178e-22
-   CH4             3.178e-22   3.183e-22   -21.498   -21.497     0.001     (0)  
+C(-4)         1.727e-22
+   CH4             1.727e-22   1.730e-22   -21.763   -21.762     0.001     (0)  
 C(4)          5.840e-03
    HCO3-           4.704e-03   4.304e-03    -2.328    -2.366    -0.039     (0)  
    CO2             9.959e-04   9.975e-04    -3.002    -3.001     0.001     (0)  
@@ -2041,13 +2041,13 @@ Ca            2.451e-03
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    Ca[13C]O3       6.034e-08   6.044e-08    -7.219    -7.219     0.001     (0)  
    CaCO2[18O]      3.269e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-H(0)          2.681e-14
-   H2              1.340e-14   1.343e-14   -13.873   -13.872     0.001     (0)  
+H(0)          2.302e-14
+   H2              1.151e-14   1.153e-14   -13.939   -13.938     0.001     (0)  
 O(0)          0.000e+00
-   O2              0.000e+00   0.000e+00   -64.638   -64.638     0.001     (0)  
-   O[18O]          0.000e+00   0.000e+00   -67.037   -67.037     0.001     (0)  
-[13C](-4)     3.486e-24
-   [13C]H4         3.486e-24   3.491e-24   -23.458   -23.457     0.001     (0)  
+   O2              0.000e+00   0.000e+00   -64.506   -64.505     0.001     (0)  
+   O[18O]          0.000e+00   0.000e+00   -66.905   -66.904     0.001     (0)  
+[13C](-4)     1.895e-24
+   [13C]H4         1.895e-24   1.898e-24   -23.722   -23.722     0.001     (0)  
 [13C](4)      6.453e-05
    H[13C]O3-       5.205e-05   4.762e-05    -4.284    -4.322    -0.039     (0)  
    [13C]O2         1.092e-05   1.094e-05    -4.962    -4.961     0.001     (0)  
@@ -2066,8 +2066,8 @@ O(0)          0.000e+00
    H[13C][18O]2O-   2.072e-10   1.896e-10    -9.684    -9.722    -0.039     (0)  
    H[13C]O[18O]2-   2.072e-10   1.896e-10    -9.684    -9.722    -0.039     (0)  
    [13C]O2[18O]-2   1.853e-10   1.298e-10    -9.732    -9.887    -0.155     (0)  
-[14C](-4)     1.831e-34
-   [14C]H4         1.831e-34   1.834e-34   -33.737   -33.737     0.001     (0)  
+[14C](-4)     9.953e-35
+   [14C]H4         9.953e-35   9.969e-35   -34.002   -34.001     0.001     (0)  
 [14C](4)      3.414e-15
    H[14C]O3-       2.758e-15   2.523e-15   -14.559   -14.598    -0.039     (0)  
    [14C]O2         5.738e-16   5.748e-16   -15.241   -15.241     0.001     (0)  
@@ -2096,22 +2096,22 @@ O(0)          0.000e+00
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
 [18O](0)      0.000e+00
-   O[18O]          0.000e+00   0.000e+00   -67.037   -67.037     0.001     (0)  
-   [18O]2          0.000e+00   0.000e+00   -70.038   -70.038     0.001     (0)  
+   O[18O]          0.000e+00   0.000e+00   -66.905   -66.904     0.001     (0)  
+   [18O]2          0.000e+00   0.000e+00   -69.906   -69.905     0.001     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
   [13C][18O]2(g)   -8.86    -10.36   -1.50  [13C][18O]2
-  [13C]H4(g)      -20.60    -23.46   -2.86  [13C]H4
+  [13C]H4(g)      -20.86    -23.72   -2.86  [13C]H4
   [13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
   [13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
   [14C][18O]2(g)  -19.14    -20.64   -1.50  [14C][18O]2
-  [14C]H4(g)      -30.88    -33.74   -2.86  [14C]H4
+  [14C]H4(g)      -31.14    -34.00   -2.86  [14C]H4
   [14C]O2(g)      -13.77    -15.24   -1.47  [14C]O2
   [14C]O[18O](g)  -16.15    -17.94   -1.79  [14C]O[18O]
-  [18O]2(g)       -67.75    -70.04   -2.29  [18O]2
+  [18O]2(g)       -67.62    -69.91   -2.29  [18O]2
   C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
   Ca[13C][18O]3(s) -10.03     -1.87    8.16  Ca[13C][18O]3
   Ca[13C]O2[18O](s)  -4.17      3.53    7.71  Ca[13C]O2[18O]
@@ -2125,14 +2125,14 @@ O(0)          0.000e+00
   CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
   CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
   Calcite          -0.01     -8.49   -8.48  CaCO3
-  CH4(g)          -18.64    -21.50   -2.86  CH4
+  CH4(g)          -18.90    -21.76   -2.86  CH4
   CO2(g)           -1.53     -3.00   -1.47  CO2
   CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-  H2(g)           -10.72    -13.87   -3.15  H2
+  H2(g)           -10.79    -13.94   -3.15  H2
   H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
   H2O(g)           -1.51     -0.00    1.51  H2O
-  O2(g)           -61.75    -64.64   -2.89  O2
-  O[18O](g)       -64.45    -67.34   -2.89  O[18O]
+  O2(g)           -61.61    -64.51   -2.89  O2
+  O[18O](g)       -64.31    -67.21   -2.89  O[18O]
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -2241,14 +2241,14 @@ Calcite                                     5.00e-04
 Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
 Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
 Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1   -3.6637e-12             0
+Alpha 18O HCO3-/H2O(l)                            1   -2.5535e-12             0
 Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
 Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1   -1.7215e-09             0
+Alpha 18O CO3-2/H2O(l)                            1    -1.817e-09             0
 Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
 Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
-Alpha 13C CH4(aq)/CO2(aq)                         1    2.2204e-13             0
-Alpha 14C CH4(aq)/CO2(aq)                         1   -6.1062e-12             0
+Alpha 13C CH4(aq)/CO2(aq)                         1   -2.9976e-12             0
+Alpha 14C CH4(aq)/CO2(aq)                         1    -1.521e-11             0
 Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
 Alpha 13C Calcite/CO2(aq)                    1.0107        10.641        10.641
 Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
@@ -2266,7 +2266,7 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.989      Charge balance
-                                       pe  =  -1.851      Adjusted to redox equilibrium
+                                       pe  =  -1.840      Adjusted to redox equilibrium
                         Activity of water  =   0.998
                  Ionic strength (mol/kgw)  =   7.138e-03
                        Mass of water (kg)  =   9.971e-01
@@ -2275,7 +2275,7 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
                          Temperature (°C)  =  25.00
                   Electrical balance (eq)  =   5.094e-13
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
-                               Iterations  =  80
+                               Iterations  =  92
                                   Total H  = 1.110126e+02
                                   Total O  = 5.540996e+01
 
@@ -2287,8 +2287,8 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
    H3O+            1.111e-07   1.027e-07    -6.954    -6.989    -0.034      0.00
    OH-             1.063e-07   9.713e-08    -6.973    -7.013    -0.039     (0)  
    H2O             5.556e+01   9.980e-01     1.745    -0.001     0.000     18.07
-C(-4)         1.988e-20
-   CH4             1.988e-20   1.991e-20   -19.702   -19.701     0.001     (0)  
+C(-4)         1.615e-20
+   CH4             1.615e-20   1.618e-20   -19.792   -19.791     0.001     (0)  
 C(4)          5.840e-03
    HCO3-           4.704e-03   4.303e-03    -2.328    -2.366    -0.039     (0)  
    CO2             9.959e-04   9.975e-04    -3.002    -3.001     0.001     (0)  
@@ -2317,13 +2317,13 @@ Ca            2.451e-03
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    Ca[13C]O3       6.039e-08   6.049e-08    -7.219    -7.218     0.001     (0)  
    CaCO2[18O]      3.269e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-H(0)          7.540e-14
-   H2              3.770e-14   3.776e-14   -13.424   -13.423     0.001     (0)  
+H(0)          7.159e-14
+   H2              3.579e-14   3.585e-14   -13.446   -13.445     0.001     (0)  
 O(0)          0.000e+00
-   O2              0.000e+00   0.000e+00   -65.537   -65.536     0.001     (0)  
-   O[18O]          0.000e+00   0.000e+00   -67.936   -67.935     0.001     (0)  
-[13C](-4)     2.182e-22
-   [13C]H4         2.182e-22   2.186e-22   -21.661   -21.660     0.001     (0)  
+   O2              0.000e+00   0.000e+00   -65.491   -65.491     0.001     (0)  
+   O[18O]          0.000e+00   0.000e+00   -67.890   -67.890     0.001     (0)  
+[13C](-4)     1.773e-22
+   [13C]H4         1.773e-22   1.776e-22   -21.751   -21.750     0.001     (0)  
 [13C](4)      6.458e-05
    H[13C]O3-       5.209e-05   4.766e-05    -4.283    -4.322    -0.039     (0)  
    [13C]O2         1.093e-05   1.095e-05    -4.961    -4.961     0.001     (0)  
@@ -2342,8 +2342,8 @@ O(0)          0.000e+00
    H[13C][18O]2O-   2.074e-10   1.897e-10    -9.683    -9.722    -0.039     (0)  
    H[13C]O[18O]2-   2.074e-10   1.897e-10    -9.683    -9.722    -0.039     (0)  
    [13C]O2[18O]-2   1.854e-10   1.299e-10    -9.732    -9.886    -0.155     (0)  
-[14C](-4)     1.055e-32
-   [14C]H4         1.055e-32   1.057e-32   -31.977   -31.976     0.001     (0)  
+[14C](-4)     8.575e-33
+   [14C]H4         8.575e-33   8.589e-33   -32.067   -32.066     0.001     (0)  
 [14C](4)      3.145e-15
    H[14C]O3-       2.541e-15   2.324e-15   -14.595   -14.634    -0.039     (0)  
    [14C]O2         5.286e-16   5.295e-16   -15.277   -15.276     0.001     (0)  
@@ -2372,22 +2372,22 @@ O(0)          0.000e+00
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
 [18O](0)      0.000e+00
-   O[18O]          0.000e+00   0.000e+00   -67.936   -67.935     0.001     (0)  
-   [18O]2          0.000e+00   0.000e+00   -70.937   -70.936     0.001     (0)  
+   O[18O]          0.000e+00   0.000e+00   -67.890   -67.890     0.001     (0)  
+   [18O]2          0.000e+00   0.000e+00   -70.892   -70.891     0.001     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
   [13C][18O]2(g)   -8.86    -10.36   -1.50  [13C][18O]2
-  [13C]H4(g)      -18.80    -21.66   -2.86  [13C]H4
+  [13C]H4(g)      -18.89    -21.75   -2.86  [13C]H4
   [13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
   [13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
   [14C][18O]2(g)  -19.17    -20.68   -1.50  [14C][18O]2
-  [14C]H4(g)      -29.12    -31.98   -2.86  [14C]H4
+  [14C]H4(g)      -29.21    -32.07   -2.86  [14C]H4
   [14C]O2(g)      -13.81    -15.28   -1.47  [14C]O2
   [14C]O[18O](g)  -16.19    -17.98   -1.79  [14C]O[18O]
-  [18O]2(g)       -68.65    -70.94   -2.29  [18O]2
+  [18O]2(g)       -68.60    -70.89   -2.29  [18O]2
   C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
   Ca[13C][18O]3(s) -10.03     -1.87    8.16  Ca[13C][18O]3
   Ca[13C]O2[18O](s)  -4.17      3.53    7.71  Ca[13C]O2[18O]
@@ -2401,14 +2401,14 @@ O(0)          0.000e+00
   CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
   CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
   Calcite          -0.01     -8.49   -8.48  CaCO3
-  CH4(g)          -16.84    -19.70   -2.86  CH4
+  CH4(g)          -16.93    -19.79   -2.86  CH4
   CO2(g)           -1.53     -3.00   -1.47  CO2
   CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-  H2(g)           -10.27    -13.42   -3.15  H2
+  H2(g)           -10.30    -13.45   -3.15  H2
   H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
   H2O(g)           -1.51     -0.00    1.51  H2O
-  O2(g)           -62.64    -65.54   -2.89  O2
-  O[18O](g)       -65.34    -68.24   -2.89  O[18O]
+  O2(g)           -62.60    -65.49   -2.89  O2
+  O[18O](g)       -65.30    -68.19   -2.89  O[18O]
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -2517,14 +2517,14 @@ Calcite                                     5.00e-04
 Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
 Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
 Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1   -6.5503e-12             0
+Alpha 18O HCO3-/H2O(l)                            1   -6.1062e-12             0
 Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
 Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1   -1.6854e-09             0
+Alpha 18O CO3-2/H2O(l)                            1   -1.6668e-09             0
 Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
 Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
-Alpha 13C CH4(aq)/CO2(aq)                         1   -2.8866e-12             0
-Alpha 14C CH4(aq)/CO2(aq)                         1    3.3307e-12             0
+Alpha 13C CH4(aq)/CO2(aq)                         1   -8.9928e-12             0
+Alpha 14C CH4(aq)/CO2(aq)                         1   -3.1086e-12             0
 Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
 Alpha 13C Calcite/CO2(aq)                    1.0107        10.641        10.641
 Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
@@ -2542,16 +2542,16 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.989      Charge balance
-                                       pe  =  -1.832      Adjusted to redox equilibrium
+                                       pe  =  -1.766      Adjusted to redox equilibrium
                         Activity of water  =   0.998
                  Ionic strength (mol/kgw)  =   7.138e-03
                        Mass of water (kg)  =   9.971e-01
                  Total alkalinity (eq/kg)  =   4.902e-03
                        Total CO2 (mol/kg)  =   5.840e-03
                          Temperature (°C)  =  25.00
-                  Electrical balance (eq)  =   5.395e-13
+                  Electrical balance (eq)  =   5.122e-13
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
-                               Iterations  =  58
+                               Iterations  =  50 (151 overall)
                                   Total H  = 1.110126e+02
                                   Total O  = 5.540996e+01
 
@@ -2563,8 +2563,8 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
    H3O+            1.111e-07   1.027e-07    -6.954    -6.989    -0.034      0.00
    OH-             1.063e-07   9.713e-08    -6.973    -7.013    -0.039     (0)  
    H2O             5.556e+01   9.980e-01     1.745    -0.001     0.000     18.07
-C(-4)         1.391e-20
-   CH4             1.391e-20   1.393e-20   -19.857   -19.856     0.001     (0)  
+C(-4)         4.107e-21
+   CH4             4.107e-21   4.114e-21   -20.386   -20.386     0.001     (0)  
 C(4)          5.840e-03
    HCO3-           4.704e-03   4.303e-03    -2.328    -2.366    -0.039     (0)  
    CO2             9.959e-04   9.975e-04    -3.002    -3.001     0.001     (0)  
@@ -2593,13 +2593,13 @@ Ca            2.451e-03
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    Ca[13C]O3       6.043e-08   6.053e-08    -7.219    -7.218     0.001     (0)  
    CaCO2[18O]      3.269e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-H(0)          6.896e-14
-   H2              3.448e-14   3.453e-14   -13.462   -13.462     0.001     (0)  
+H(0)          5.083e-14
+   H2              2.542e-14   2.546e-14   -13.595   -13.594     0.001     (0)  
 O(0)          0.000e+00
-   O2              0.000e+00   0.000e+00   -65.459   -65.458     0.001     (0)  
-   O[18O]          0.000e+00   0.000e+00   -67.858   -67.857     0.001     (0)  
-[13C](-4)     1.528e-22
-   [13C]H4         1.528e-22   1.531e-22   -21.816   -21.815     0.001     (0)  
+   O2              0.000e+00   0.000e+00   -65.194   -65.193     0.001     (0)  
+   O[18O]          0.000e+00   0.000e+00   -67.593   -67.592     0.001     (0)  
+[13C](-4)     4.513e-23
+   [13C]H4         4.513e-23   4.520e-23   -22.346   -22.345     0.001     (0)  
 [13C](4)      6.463e-05
    H[13C]O3-       5.213e-05   4.769e-05    -4.283    -4.322    -0.039     (0)  
    [13C]O2         1.094e-05   1.096e-05    -4.961    -4.960     0.001     (0)  
@@ -2618,8 +2618,8 @@ O(0)          0.000e+00
    H[13C][18O]2O-   2.075e-10   1.898e-10    -9.683    -9.722    -0.039     (0)  
    H[13C]O[18O]2-   2.075e-10   1.898e-10    -9.683    -9.722    -0.039     (0)  
    [13C]O2[18O]-2   1.856e-10   1.300e-10    -9.732    -9.886    -0.155     (0)  
-[14C](-4)     6.801e-33
-   [14C]H4         6.801e-33   6.812e-33   -32.167   -32.167     0.001     (0)  
+[14C](-4)     2.008e-33
+   [14C]H4         2.008e-33   2.012e-33   -32.697   -32.696     0.001     (0)  
 [14C](4)      2.897e-15
    H[14C]O3-       2.340e-15   2.141e-15   -14.631   -14.669    -0.039     (0)  
    [14C]O2         4.870e-16   4.878e-16   -15.312   -15.312     0.001     (0)  
@@ -2648,22 +2648,22 @@ O(0)          0.000e+00
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
 [18O](0)      0.000e+00
-   O[18O]          0.000e+00   0.000e+00   -67.858   -67.857     0.001     (0)  
-   [18O]2          0.000e+00   0.000e+00   -70.859   -70.858     0.001     (0)  
+   O[18O]          0.000e+00   0.000e+00   -67.593   -67.592     0.001     (0)  
+   [18O]2          0.000e+00   0.000e+00   -70.594   -70.593     0.001     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
   [13C][18O]2(g)   -8.86    -10.36   -1.50  [13C][18O]2
-  [13C]H4(g)      -18.96    -21.82   -2.86  [13C]H4
+  [13C]H4(g)      -19.48    -22.34   -2.86  [13C]H4
   [13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
   [13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
   [14C][18O]2(g)  -19.21    -20.71   -1.50  [14C][18O]2
-  [14C]H4(g)      -29.31    -32.17   -2.86  [14C]H4
+  [14C]H4(g)      -29.84    -32.70   -2.86  [14C]H4
   [14C]O2(g)      -13.84    -15.31   -1.47  [14C]O2
   [14C]O[18O](g)  -16.22    -18.01   -1.79  [14C]O[18O]
-  [18O]2(g)       -68.57    -70.86   -2.29  [18O]2
+  [18O]2(g)       -68.30    -70.59   -2.29  [18O]2
   C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
   Ca[13C][18O]3(s) -10.03     -1.87    8.16  Ca[13C][18O]3
   Ca[13C]O2[18O](s)  -4.17      3.53    7.71  Ca[13C]O2[18O]
@@ -2677,14 +2677,14 @@ O(0)          0.000e+00
   CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
   CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
   Calcite          -0.01     -8.49   -8.48  CaCO3
-  CH4(g)          -17.00    -19.86   -2.86  CH4
+  CH4(g)          -17.53    -20.39   -2.86  CH4
   CO2(g)           -1.53     -3.00   -1.47  CO2
   CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-  H2(g)           -10.31    -13.46   -3.15  H2
+  H2(g)           -10.44    -13.59   -3.15  H2
   H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
   H2O(g)           -1.51     -0.00    1.51  H2O
-  O2(g)           -62.57    -65.46   -2.89  O2
-  O[18O](g)       -65.27    -68.16   -2.89  O[18O]
+  O2(g)           -62.30    -65.19   -2.89  O2
+  O[18O](g)       -65.00    -67.89   -2.89  O[18O]
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -2793,14 +2793,14 @@ Calcite                                     5.00e-04
 Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
 Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
 Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1   -7.4385e-12             0
+Alpha 18O HCO3-/H2O(l)                            1   -1.7764e-12             0
 Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
 Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1   -1.7835e-09             0
+Alpha 18O CO3-2/H2O(l)                            1   -1.6518e-09             0
 Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
 Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
-Alpha 13C CH4(aq)/CO2(aq)                         1   -6.1062e-12             0
-Alpha 14C CH4(aq)/CO2(aq)                         1    2.2204e-13             0
+Alpha 13C CH4(aq)/CO2(aq)                         1   -1.0214e-11             0
+Alpha 14C CH4(aq)/CO2(aq)                         1   -3.8858e-12             0
 Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
 Alpha 13C Calcite/CO2(aq)                    1.0107        10.641        10.641
 Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
@@ -2818,16 +2818,16 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.989      Charge balance
-                                       pe  =  -1.890      Adjusted to redox equilibrium
+                                       pe  =  -1.834      Adjusted to redox equilibrium
                         Activity of water  =   0.998
                  Ionic strength (mol/kgw)  =   7.138e-03
                        Mass of water (kg)  =   9.971e-01
                  Total alkalinity (eq/kg)  =   4.902e-03
                        Total CO2 (mol/kg)  =   5.840e-03
                          Temperature (°C)  =  25.00
-                  Electrical balance (eq)  =   5.395e-13
+                  Electrical balance (eq)  =   5.122e-13
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
-                               Iterations  =  53
+                               Iterations  =  79 (180 overall)
                                   Total H  = 1.110126e+02
                                   Total O  = 5.540996e+01
 
@@ -2839,8 +2839,8 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
    H3O+            1.111e-07   1.027e-07    -6.954    -6.989    -0.034      0.00
    OH-             1.063e-07   9.713e-08    -6.973    -7.013    -0.039     (0)  
    H2O             5.556e+01   9.980e-01     1.745    -0.001     0.000     18.07
-C(-4)         4.094e-20
-   CH4             4.094e-20   4.101e-20   -19.388   -19.387     0.001     (0)  
+C(-4)         1.456e-20
+   CH4             1.456e-20   1.458e-20   -19.837   -19.836     0.001     (0)  
 C(4)          5.840e-03
    HCO3-           4.704e-03   4.303e-03    -2.328    -2.366    -0.039     (0)  
    CO2             9.959e-04   9.975e-04    -3.002    -3.001     0.001     (0)  
@@ -2869,13 +2869,13 @@ Ca            2.451e-03
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    Ca[13C]O3       6.048e-08   6.057e-08    -7.218    -7.218     0.001     (0)  
    CaCO2[18O]      3.269e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-H(0)          9.032e-14
-   H2              4.516e-14   4.524e-14   -13.345   -13.345     0.001     (0)  
+H(0)          6.975e-14
+   H2              3.487e-14   3.493e-14   -13.457   -13.457     0.001     (0)  
 O(0)          0.000e+00
-   O2              0.000e+00   0.000e+00   -65.693   -65.693     0.001     (0)  
-   O[18O]          0.000e+00   0.000e+00   -68.092   -68.092     0.001     (0)  
-[13C](-4)     4.501e-22
-   [13C]H4         4.501e-22   4.509e-22   -21.347   -21.346     0.001     (0)  
+   O2              0.000e+00   0.000e+00   -65.469   -65.468     0.001     (0)  
+   O[18O]          0.000e+00   0.000e+00   -67.868   -67.867     0.001     (0)  
+[13C](-4)     1.601e-22
+   [13C]H4         1.601e-22   1.603e-22   -21.796   -21.795     0.001     (0)  
 [13C](4)      6.467e-05
    H[13C]O3-       5.217e-05   4.772e-05    -4.283    -4.321    -0.039     (0)  
    [13C]O2         1.095e-05   1.097e-05    -4.961    -4.960     0.001     (0)  
@@ -2894,8 +2894,8 @@ O(0)          0.000e+00
    H[13C][18O]2O-   2.077e-10   1.900e-10    -9.683    -9.721    -0.039     (0)  
    H[13C]O[18O]2-   2.077e-10   1.900e-10    -9.683    -9.721    -0.039     (0)  
    [13C]O2[18O]-2   1.857e-10   1.301e-10    -9.731    -9.886    -0.155     (0)  
-[14C](-4)     1.844e-32
-   [14C]H4         1.844e-32   1.847e-32   -31.734   -31.733     0.001     (0)  
+[14C](-4)     6.559e-33
+   [14C]H4         6.559e-33   6.569e-33   -32.183   -32.182     0.001     (0)  
 [14C](4)      2.669e-15
    H[14C]O3-       2.156e-15   1.972e-15   -14.666   -14.705    -0.039     (0)  
    [14C]O2         4.486e-16   4.494e-16   -15.348   -15.347     0.001     (0)  
@@ -2924,22 +2924,22 @@ O(0)          0.000e+00
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
 [18O](0)      0.000e+00
-   O[18O]          0.000e+00   0.000e+00   -68.092   -68.092     0.001     (0)  
-   [18O]2          0.000e+00   0.000e+00   -71.093   -71.093     0.001     (0)  
+   O[18O]          0.000e+00   0.000e+00   -67.868   -67.867     0.001     (0)  
+   [18O]2          0.000e+00   0.000e+00   -70.869   -70.868     0.001     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
   [13C][18O]2(g)   -8.86    -10.36   -1.50  [13C][18O]2
-  [13C]H4(g)      -18.49    -21.35   -2.86  [13C]H4
+  [13C]H4(g)      -18.93    -21.79   -2.86  [13C]H4
   [13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
   [13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
   [14C][18O]2(g)  -19.24    -20.75   -1.50  [14C][18O]2
-  [14C]H4(g)      -28.87    -31.73   -2.86  [14C]H4
+  [14C]H4(g)      -29.32    -32.18   -2.86  [14C]H4
   [14C]O2(g)      -13.88    -15.35   -1.47  [14C]O2
   [14C]O[18O](g)  -16.26    -18.05   -1.79  [14C]O[18O]
-  [18O]2(g)       -68.80    -71.09   -2.29  [18O]2
+  [18O]2(g)       -68.58    -70.87   -2.29  [18O]2
   C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
   Ca[13C][18O]3(s) -10.02     -1.87    8.16  Ca[13C][18O]3
   Ca[13C]O2[18O](s)  -4.17      3.53    7.71  Ca[13C]O2[18O]
@@ -2953,14 +2953,14 @@ O(0)          0.000e+00
   CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
   CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
   Calcite          -0.01     -8.49   -8.48  CaCO3
-  CH4(g)          -16.53    -19.39   -2.86  CH4
+  CH4(g)          -16.98    -19.84   -2.86  CH4
   CO2(g)           -1.53     -3.00   -1.47  CO2
   CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-  H2(g)           -10.19    -13.34   -3.15  H2
+  H2(g)           -10.31    -13.46   -3.15  H2
   H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
   H2O(g)           -1.51     -0.00    1.51  H2O
-  O2(g)           -62.80    -65.69   -2.89  O2
-  O[18O](g)       -65.50    -68.39   -2.89  O[18O]
+  O2(g)           -62.58    -65.47   -2.89  O2
+  O[18O](g)       -65.28    -68.17   -2.89  O[18O]
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -3069,14 +3069,14 @@ Calcite                                     5.00e-04
 Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
 Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
 Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1   -1.5543e-12             0
+Alpha 18O HCO3-/H2O(l)                            1    1.1102e-12             0
 Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
 Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1   -1.7113e-09             0
+Alpha 18O CO3-2/H2O(l)                            1   -1.7129e-09             0
 Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
 Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
-Alpha 13C CH4(aq)/CO2(aq)                         1    1.3101e-11             0
-Alpha 14C CH4(aq)/CO2(aq)                         1     4.885e-12             0
+Alpha 13C CH4(aq)/CO2(aq)                         1   -6.3283e-12             0
+Alpha 14C CH4(aq)/CO2(aq)                         1   -2.0539e-11             0
 Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
 Alpha 13C Calcite/CO2(aq)                    1.0107        10.641        10.641
 Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
@@ -3094,16 +3094,16 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.989      Charge balance
-                                       pe  =  -1.781      Adjusted to redox equilibrium
+                                       pe  =  -1.763      Adjusted to redox equilibrium
                         Activity of water  =   0.998
                  Ionic strength (mol/kgw)  =   7.138e-03
                        Mass of water (kg)  =   9.971e-01
                  Total alkalinity (eq/kg)  =   4.902e-03
                        Total CO2 (mol/kg)  =   5.840e-03
                          Temperature (°C)  =  25.00
-                  Electrical balance (eq)  =   5.395e-13
+                  Electrical balance (eq)  =   5.148e-13
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
-                               Iterations  =  86
+                               Iterations  =  54
                                   Total H  = 1.110126e+02
                                   Total O  = 5.540996e+01
 
@@ -3115,8 +3115,8 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
    H3O+            1.111e-07   1.027e-07    -6.954    -6.989    -0.034      0.00
    OH-             1.063e-07   9.713e-08    -6.973    -7.013    -0.039     (0)  
    H2O             5.556e+01   9.980e-01     1.745    -0.001     0.000     18.07
-C(-4)         5.433e-21
-   CH4             5.433e-21   5.442e-21   -20.265   -20.264     0.001     (0)  
+C(-4)         3.895e-21
+   CH4             3.895e-21   3.901e-21   -20.410   -20.409     0.001     (0)  
 C(4)          5.840e-03
    HCO3-           4.704e-03   4.303e-03    -2.328    -2.366    -0.039     (0)  
    CO2             9.959e-04   9.975e-04    -3.002    -3.001     0.001     (0)  
@@ -3145,13 +3145,13 @@ Ca            2.451e-03
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    Ca[13C]O3       6.051e-08   6.061e-08    -7.218    -7.217     0.001     (0)  
    CaCO2[18O]      3.269e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-H(0)          5.451e-14
-   H2              2.726e-14   2.730e-14   -13.565   -13.564     0.001     (0)  
+H(0)          5.016e-14
+   H2              2.508e-14   2.512e-14   -13.601   -13.600     0.001     (0)  
 O(0)          0.000e+00
-   O2              0.000e+00   0.000e+00   -65.255   -65.254     0.001     (0)  
-   O[18O]          0.000e+00   0.000e+00   -67.654   -67.653     0.001     (0)  
-[13C](-4)     5.977e-23
-   [13C]H4         5.977e-23   5.987e-23   -22.224   -22.223     0.001     (0)  
+   O2              0.000e+00   0.000e+00   -65.183   -65.182     0.001     (0)  
+   O[18O]          0.000e+00   0.000e+00   -67.582   -67.581     0.001     (0)  
+[13C](-4)     4.285e-23
+   [13C]H4         4.285e-23   4.292e-23   -22.368   -22.367     0.001     (0)  
 [13C](4)      6.471e-05
    H[13C]O3-       5.220e-05   4.776e-05    -4.282    -4.321    -0.039     (0)  
    [13C]O2         1.096e-05   1.097e-05    -4.960    -4.960     0.001     (0)  
@@ -3170,8 +3170,8 @@ O(0)          0.000e+00
    H[13C][18O]2O-   2.078e-10   1.901e-10    -9.682    -9.721    -0.039     (0)  
    H[13C]O[18O]2-   2.078e-10   1.901e-10    -9.682    -9.721    -0.039     (0)  
    [13C]O2[18O]-2   1.858e-10   1.302e-10    -9.731    -9.886    -0.155     (0)  
-[14C](-4)     2.255e-33
-   [14C]H4         2.255e-33   2.258e-33   -32.647   -32.646     0.001     (0)  
+[14C](-4)     1.616e-33
+   [14C]H4         1.616e-33   1.619e-33   -32.791   -32.791     0.001     (0)  
 [14C](4)      2.459e-15
    H[14C]O3-       1.986e-15   1.817e-15   -14.702   -14.741    -0.039     (0)  
    [14C]O2         4.133e-16   4.140e-16   -15.384   -15.383     0.001     (0)  
@@ -3200,22 +3200,22 @@ O(0)          0.000e+00
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
 [18O](0)      0.000e+00
-   O[18O]          0.000e+00   0.000e+00   -67.654   -67.653     0.001     (0)  
-   [18O]2          0.000e+00   0.000e+00   -70.655   -70.654     0.001     (0)  
+   O[18O]          0.000e+00   0.000e+00   -67.582   -67.581     0.001     (0)  
+   [18O]2          0.000e+00   0.000e+00   -70.583   -70.582     0.001     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
   [13C][18O]2(g)   -8.86    -10.36   -1.50  [13C][18O]2
-  [13C]H4(g)      -19.36    -22.22   -2.86  [13C]H4
+  [13C]H4(g)      -19.51    -22.37   -2.86  [13C]H4
   [13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
   [13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
   [14C][18O]2(g)  -19.28    -20.78   -1.50  [14C][18O]2
-  [14C]H4(g)      -29.79    -32.65   -2.86  [14C]H4
+  [14C]H4(g)      -29.93    -32.79   -2.86  [14C]H4
   [14C]O2(g)      -13.91    -15.38   -1.47  [14C]O2
   [14C]O[18O](g)  -16.30    -18.08   -1.79  [14C]O[18O]
-  [18O]2(g)       -68.36    -70.65   -2.29  [18O]2
+  [18O]2(g)       -68.29    -70.58   -2.29  [18O]2
   C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
   Ca[13C][18O]3(s) -10.02     -1.87    8.16  Ca[13C][18O]3
   Ca[13C]O2[18O](s)  -4.17      3.53    7.71  Ca[13C]O2[18O]
@@ -3229,14 +3229,14 @@ O(0)          0.000e+00
   CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
   CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
   Calcite          -0.01     -8.49   -8.48  CaCO3
-  CH4(g)          -17.40    -20.26   -2.86  CH4
+  CH4(g)          -17.55    -20.41   -2.86  CH4
   CO2(g)           -1.53     -3.00   -1.47  CO2
   CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-  H2(g)           -10.41    -13.56   -3.15  H2
+  H2(g)           -10.45    -13.60   -3.15  H2
   H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
   H2O(g)           -1.51     -0.00    1.51  H2O
-  O2(g)           -62.36    -65.25   -2.89  O2
-  O[18O](g)       -65.06    -67.95   -2.89  O[18O]
+  O2(g)           -62.29    -65.18   -2.89  O2
+  O[18O](g)       -64.99    -67.88   -2.89  O[18O]
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -3345,14 +3345,14 @@ Calcite                                     5.00e-04
 Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
 Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
 Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1   -4.4409e-13             0
+Alpha 18O HCO3-/H2O(l)                            1    1.1102e-12             0
 Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
 Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1   -1.6107e-09             0
+Alpha 18O CO3-2/H2O(l)                            1   -1.7308e-09             0
 Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
 Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
-Alpha 13C CH4(aq)/CO2(aq)                         1    1.2212e-11             0
-Alpha 14C CH4(aq)/CO2(aq)                         1     1.843e-11             0
+Alpha 13C CH4(aq)/CO2(aq)                         1   -8.2157e-12             0
+Alpha 14C CH4(aq)/CO2(aq)                         1    5.9952e-12             0
 Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
 Alpha 13C Calcite/CO2(aq)                    1.0107        10.641        10.641
 Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
@@ -3370,16 +3370,16 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.989      Charge balance
-                                       pe  =  -1.754      Adjusted to redox equilibrium
+                                       pe  =  -1.630      Adjusted to redox equilibrium
                         Activity of water  =   0.998
                  Ionic strength (mol/kgw)  =   7.138e-03
                        Mass of water (kg)  =   9.971e-01
                  Total alkalinity (eq/kg)  =   4.902e-03
                        Total CO2 (mol/kg)  =   5.840e-03
                          Temperature (°C)  =  25.00
-                  Electrical balance (eq)  =   5.395e-13
+                  Electrical balance (eq)  =   5.148e-13
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
-                               Iterations  =  99 (200 overall)
+                               Iterations  = 100 (201 overall)
                                   Total H  = 1.110126e+02
                                   Total O  = 5.540996e+01
 
@@ -3391,8 +3391,8 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
    H3O+            1.111e-07   1.027e-07    -6.954    -6.989    -0.034      0.00
    OH-             1.063e-07   9.713e-08    -6.973    -7.013    -0.039     (0)  
    H2O             5.556e+01   9.980e-01     1.745    -0.001     0.000     18.07
-C(-4)         3.311e-21
-   CH4             3.311e-21   3.316e-21   -20.480   -20.479     0.001     (0)  
+C(-4)         3.349e-22
+   CH4             3.349e-22   3.354e-22   -21.475   -21.474     0.001     (0)  
 C(4)          5.840e-03
    HCO3-           4.704e-03   4.303e-03    -2.328    -2.366    -0.039     (0)  
    CO2             9.959e-04   9.975e-04    -3.002    -3.001     0.001     (0)  
@@ -3421,13 +3421,13 @@ Ca            2.451e-03
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    Ca[13C]O3       6.055e-08   6.065e-08    -7.218    -7.217     0.001     (0)  
    CaCO2[18O]      3.269e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-H(0)          4.817e-14
-   H2              2.408e-14   2.412e-14   -13.618   -13.618     0.001     (0)  
+H(0)          2.716e-14
+   H2              1.358e-14   1.360e-14   -13.867   -13.866     0.001     (0)  
 O(0)          0.000e+00
-   O2              0.000e+00   0.000e+00   -65.147   -65.147     0.001     (0)  
-   O[18O]          0.000e+00   0.000e+00   -67.546   -67.546     0.001     (0)  
-[13C](-4)     3.644e-23
-   [13C]H4         3.644e-23   3.650e-23   -22.438   -22.438     0.001     (0)  
+   O2              0.000e+00   0.000e+00   -64.650   -64.649     0.001     (0)  
+   O[18O]          0.000e+00   0.000e+00   -67.049   -67.048     0.001     (0)  
+[13C](-4)     3.686e-24
+   [13C]H4         3.686e-24   3.692e-24   -23.433   -23.433     0.001     (0)  
 [13C](4)      6.475e-05
    H[13C]O3-       5.223e-05   4.778e-05    -4.282    -4.321    -0.039     (0)  
    [13C]O2         1.096e-05   1.098e-05    -4.960    -4.959     0.001     (0)  
@@ -3446,8 +3446,8 @@ O(0)          0.000e+00
    H[13C][18O]2O-   2.079e-10   1.902e-10    -9.682    -9.721    -0.039     (0)  
    H[13C]O[18O]2-   2.079e-10   1.902e-10    -9.682    -9.721    -0.039     (0)  
    [13C]O2[18O]-2   1.859e-10   1.302e-10    -9.731    -9.885    -0.155     (0)  
-[14C](-4)     1.266e-33
-   [14C]H4         1.266e-33   1.268e-33   -32.898   -32.897     0.001     (0)  
+[14C](-4)     1.280e-34
+   [14C]H4         1.280e-34   1.282e-34   -33.893   -33.892     0.001     (0)  
 [14C](4)      2.265e-15
    H[14C]O3-       1.830e-15   1.674e-15   -14.738   -14.776    -0.039     (0)  
    [14C]O2         3.807e-16   3.814e-16   -15.419   -15.419     0.001     (0)  
@@ -3476,22 +3476,22 @@ O(0)          0.000e+00
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
 [18O](0)      0.000e+00
-   O[18O]          0.000e+00   0.000e+00   -67.546   -67.546     0.001     (0)  
-   [18O]2          0.000e+00   0.000e+00   -70.547   -70.547     0.001     (0)  
+   O[18O]          0.000e+00   0.000e+00   -67.049   -67.048     0.001     (0)  
+   [18O]2          0.000e+00   0.000e+00   -70.050   -70.049     0.001     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
   [13C][18O]2(g)   -8.86    -10.36   -1.50  [13C][18O]2
-  [13C]H4(g)      -19.58    -22.44   -2.86  [13C]H4
+  [13C]H4(g)      -20.57    -23.43   -2.86  [13C]H4
   [13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
   [13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
   [14C][18O]2(g)  -19.32    -20.82   -1.50  [14C][18O]2
-  [14C]H4(g)      -30.04    -32.90   -2.86  [14C]H4
+  [14C]H4(g)      -31.03    -33.89   -2.86  [14C]H4
   [14C]O2(g)      -13.95    -15.42   -1.47  [14C]O2
   [14C]O[18O](g)  -16.33    -18.12   -1.79  [14C]O[18O]
-  [18O]2(g)       -68.26    -70.55   -2.29  [18O]2
+  [18O]2(g)       -67.76    -70.05   -2.29  [18O]2
   C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
   Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
   Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
@@ -3505,14 +3505,14 @@ O(0)          0.000e+00
   CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
   CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
   Calcite          -0.01     -8.49   -8.48  CaCO3
-  CH4(g)          -17.62    -20.48   -2.86  CH4
+  CH4(g)          -18.61    -21.47   -2.86  CH4
   CO2(g)           -1.53     -3.00   -1.47  CO2
   CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-  H2(g)           -10.47    -13.62   -3.15  H2
+  H2(g)           -10.72    -13.87   -3.15  H2
   H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
   H2O(g)           -1.51     -0.00    1.51  H2O
-  O2(g)           -62.25    -65.15   -2.89  O2
-  O[18O](g)       -64.95    -67.85   -2.89  O[18O]
+  O2(g)           -61.76    -64.65   -2.89  O2
+  O[18O](g)       -64.46    -67.35   -2.89  O[18O]
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -3621,14 +3621,14 @@ Calcite                                     5.00e-04
 Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
 Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
 Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1   -3.6637e-12             0
+Alpha 18O HCO3-/H2O(l)                            1   -1.7764e-12             0
 Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
 Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1   -1.7043e-09             0
+Alpha 18O CO3-2/H2O(l)                            1    -1.685e-09             0
 Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
 Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
-Alpha 13C CH4(aq)/CO2(aq)                         1    1.1102e-11             0
-Alpha 14C CH4(aq)/CO2(aq)                         1    4.6629e-12             0
+Alpha 13C CH4(aq)/CO2(aq)                         1    1.9984e-12             0
+Alpha 14C CH4(aq)/CO2(aq)                         1   -6.3283e-12             0
 Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
 Alpha 13C Calcite/CO2(aq)                    1.0107        10.641        10.641
 Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
@@ -3646,16 +3646,16 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.989      Charge balance
-                                       pe  =  -1.824      Adjusted to redox equilibrium
+                                       pe  =  -1.753      Adjusted to redox equilibrium
                         Activity of water  =   0.998
                  Ionic strength (mol/kgw)  =   7.138e-03
                        Mass of water (kg)  =   9.971e-01
                  Total alkalinity (eq/kg)  =   4.902e-03
                        Total CO2 (mol/kg)  =   5.840e-03
                          Temperature (°C)  =  25.00
-                  Electrical balance (eq)  =   5.395e-13
+                  Electrical balance (eq)  =   5.148e-13
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
-                               Iterations  =  98 (199 overall)
+                               Iterations  =  93 (194 overall)
                                   Total H  = 1.110126e+02
                                   Total O  = 5.540996e+01
 
@@ -3667,8 +3667,8 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
    H3O+            1.111e-07   1.027e-07    -6.954    -6.989    -0.034      0.00
    OH-             1.063e-07   9.713e-08    -6.973    -7.013    -0.039     (0)  
    H2O             5.556e+01   9.980e-01     1.745    -0.001     0.000     18.07
-C(-4)         1.204e-20
-   CH4             1.204e-20   1.206e-20   -19.919   -19.919     0.001     (0)  
+C(-4)         3.249e-21
+   CH4             3.249e-21   3.254e-21   -20.488   -20.488     0.001     (0)  
 C(4)          5.840e-03
    HCO3-           4.704e-03   4.303e-03    -2.328    -2.366    -0.039     (0)  
    CO2             9.959e-04   9.975e-04    -3.002    -3.001     0.001     (0)  
@@ -3697,13 +3697,13 @@ Ca            2.451e-03
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    Ca[13C]O3       6.058e-08   6.068e-08    -7.218    -7.217     0.001     (0)  
    CaCO2[18O]      3.269e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-H(0)          6.651e-14
-   H2              3.326e-14   3.331e-14   -13.478   -13.477     0.001     (0)  
+H(0)          4.794e-14
+   H2              2.397e-14   2.401e-14   -13.620   -13.620     0.001     (0)  
 O(0)          0.000e+00
-   O2              0.000e+00   0.000e+00   -65.428   -65.427     0.001     (0)  
-   O[18O]          0.000e+00   0.000e+00   -67.827   -67.826     0.001     (0)  
-[13C](-4)     1.326e-22
-   [13C]H4         1.326e-22   1.328e-22   -21.878   -21.877     0.001     (0)  
+   O2              0.000e+00   0.000e+00   -65.143   -65.143     0.001     (0)  
+   O[18O]          0.000e+00   0.000e+00   -67.542   -67.542     0.001     (0)  
+[13C](-4)     3.579e-23
+   [13C]H4         3.579e-23   3.584e-23   -22.446   -22.446     0.001     (0)  
 [13C](4)      6.479e-05
    H[13C]O3-       5.226e-05   4.781e-05    -4.282    -4.320    -0.039     (0)  
    [13C]O2         1.097e-05   1.099e-05    -4.960    -4.959     0.001     (0)  
@@ -3722,8 +3722,8 @@ O(0)          0.000e+00
    H[13C][18O]2O-   2.080e-10   1.903e-10    -9.682    -9.721    -0.039     (0)  
    H[13C]O[18O]2-   2.080e-10   1.903e-10    -9.682    -9.721    -0.039     (0)  
    [13C]O2[18O]-2   1.860e-10   1.303e-10    -9.730    -9.885    -0.155     (0)  
-[14C](-4)     4.239e-33
-   [14C]H4         4.239e-33   4.246e-33   -32.373   -32.372     0.001     (0)  
+[14C](-4)     1.144e-33
+   [14C]H4         1.144e-33   1.146e-33   -32.941   -32.941     0.001     (0)  
 [14C](4)      2.087e-15
    H[14C]O3-       1.686e-15   1.542e-15   -14.773   -14.812    -0.039     (0)  
    [14C]O2         3.507e-16   3.513e-16   -15.455   -15.454     0.001     (0)  
@@ -3752,22 +3752,22 @@ O(0)          0.000e+00
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
 [18O](0)      0.000e+00
-   O[18O]          0.000e+00   0.000e+00   -67.827   -67.826     0.001     (0)  
-   [18O]2          0.000e+00   0.000e+00   -70.828   -70.827     0.001     (0)  
+   O[18O]          0.000e+00   0.000e+00   -67.542   -67.542     0.001     (0)  
+   [18O]2          0.000e+00   0.000e+00   -70.543   -70.543     0.001     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
   [13C][18O]2(g)   -8.86    -10.36   -1.50  [13C][18O]2
-  [13C]H4(g)      -19.02    -21.88   -2.86  [13C]H4
+  [13C]H4(g)      -19.59    -22.45   -2.86  [13C]H4
   [13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
   [13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
   [14C][18O]2(g)  -19.35    -20.85   -1.50  [14C][18O]2
-  [14C]H4(g)      -29.51    -32.37   -2.86  [14C]H4
+  [14C]H4(g)      -30.08    -32.94   -2.86  [14C]H4
   [14C]O2(g)      -13.99    -15.45   -1.47  [14C]O2
   [14C]O[18O](g)  -16.37    -18.15   -1.79  [14C]O[18O]
-  [18O]2(g)       -68.54    -70.83   -2.29  [18O]2
+  [18O]2(g)       -68.25    -70.54   -2.29  [18O]2
   C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
   Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
   Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
@@ -3781,14 +3781,14 @@ O(0)          0.000e+00
   CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
   CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
   Calcite          -0.01     -8.49   -8.48  CaCO3
-  CH4(g)          -17.06    -19.92   -2.86  CH4
+  CH4(g)          -17.63    -20.49   -2.86  CH4
   CO2(g)           -1.53     -3.00   -1.47  CO2
   CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-  H2(g)           -10.33    -13.48   -3.15  H2
+  H2(g)           -10.47    -13.62   -3.15  H2
   H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
   H2O(g)           -1.51     -0.00    1.51  H2O
-  O2(g)           -62.53    -65.43   -2.89  O2
-  O[18O](g)       -65.23    -68.13   -2.89  O[18O]
+  O2(g)           -62.25    -65.14   -2.89  O2
+  O[18O](g)       -64.95    -67.84   -2.89  O[18O]
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -3897,14 +3897,14 @@ Calcite                                     5.00e-04
 Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
 Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
 Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1   -6.5503e-12             0
+Alpha 18O HCO3-/H2O(l)                            1   -3.4417e-12             0
 Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
 Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1     -1.65e-09             0
+Alpha 18O CO3-2/H2O(l)                            1   -1.6988e-09             0
 Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
 Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
-Alpha 13C CH4(aq)/CO2(aq)                         1   -3.1086e-12             0
-Alpha 14C CH4(aq)/CO2(aq)                         1    6.8834e-12             0
+Alpha 13C CH4(aq)/CO2(aq)                         1    1.9984e-12             0
+Alpha 14C CH4(aq)/CO2(aq)                         1             0             0
 Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
 Alpha 13C Calcite/CO2(aq)                    1.0107        10.641        10.641
 Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
@@ -3922,16 +3922,16 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.989      Charge balance
-                                       pe  =  -1.903      Adjusted to redox equilibrium
+                                       pe  =  -1.813      Adjusted to redox equilibrium
                         Activity of water  =   0.998
                  Ionic strength (mol/kgw)  =   7.138e-03
                        Mass of water (kg)  =   9.971e-01
                  Total alkalinity (eq/kg)  =   4.902e-03
                        Total CO2 (mol/kg)  =   5.840e-03
                          Temperature (°C)  =  25.00
-                  Electrical balance (eq)  =   5.395e-13
+                  Electrical balance (eq)  =   5.148e-13
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
-                               Iterations  = 104 (205 overall)
+                               Iterations  =  70
                                   Total H  = 1.110126e+02
                                   Total O  = 5.540996e+01
 
@@ -3943,8 +3943,8 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
    H3O+            1.111e-07   1.027e-07    -6.954    -6.989    -0.034      0.00
    OH-             1.063e-07   9.713e-08    -6.973    -7.013    -0.039     (0)  
    H2O             5.556e+01   9.980e-01     1.745    -0.001     0.000     18.07
-C(-4)         5.185e-20
-   CH4             5.185e-20   5.194e-20   -19.285   -19.285     0.001     (0)  
+C(-4)         9.743e-21
+   CH4             9.743e-21   9.759e-21   -20.011   -20.011     0.001     (0)  
 C(4)          5.840e-03
    HCO3-           4.704e-03   4.303e-03    -2.328    -2.366    -0.039     (0)  
    CO2             9.958e-04   9.975e-04    -3.002    -3.001     0.001     (0)  
@@ -3973,13 +3973,13 @@ Ca            2.451e-03
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    Ca[13C]O3       6.061e-08   6.071e-08    -7.217    -7.217     0.001     (0)  
    CaCO2[18O]      3.269e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-H(0)          9.582e-14
-   H2              4.791e-14   4.799e-14   -13.320   -13.319     0.001     (0)  
+H(0)          6.308e-14
+   H2              3.154e-14   3.159e-14   -13.501   -13.500     0.001     (0)  
 O(0)          0.000e+00
-   O2              0.000e+00   0.000e+00   -65.745   -65.744     0.001     (0)  
-   O[18O]          0.000e+00   0.000e+00   -68.144   -68.143     0.001     (0)  
-[13C](-4)     5.714e-22
-   [13C]H4         5.714e-22   5.723e-22   -21.243   -21.242     0.001     (0)  
+   O2              0.000e+00   0.000e+00   -65.382   -65.381     0.001     (0)  
+   O[18O]          0.000e+00   0.000e+00   -67.781   -67.780     0.001     (0)  
+[13C](-4)     1.074e-22
+   [13C]H4         1.074e-22   1.075e-22   -21.969   -21.968     0.001     (0)  
 [13C](4)      6.482e-05
    H[13C]O3-       5.228e-05   4.783e-05    -4.282    -4.320    -0.039     (0)  
    [13C]O2         1.097e-05   1.099e-05    -4.960    -4.959     0.001     (0)  
@@ -3998,8 +3998,8 @@ O(0)          0.000e+00
    H[13C][18O]2O-   2.081e-10   1.904e-10    -9.682    -9.720    -0.039     (0)  
    H[13C]O[18O]2-   2.081e-10   1.904e-10    -9.682    -9.720    -0.039     (0)  
    [13C]O2[18O]-2   1.861e-10   1.304e-10    -9.730    -9.885    -0.155     (0)  
-[14C](-4)     1.682e-32
-   [14C]H4         1.682e-32   1.685e-32   -31.774   -31.773     0.001     (0)  
+[14C](-4)     3.161e-33
+   [14C]H4         3.161e-33   3.166e-33   -32.500   -32.499     0.001     (0)  
 [14C](4)      1.922e-15
    H[14C]O3-       1.553e-15   1.421e-15   -14.809   -14.848    -0.039     (0)  
    [14C]O2         3.231e-16   3.236e-16   -15.491   -15.490     0.001     (0)  
@@ -4028,22 +4028,22 @@ O(0)          0.000e+00
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
 [18O](0)      0.000e+00
-   O[18O]          0.000e+00   0.000e+00   -68.144   -68.143     0.001     (0)  
-   [18O]2          0.000e+00   0.000e+00   -71.145   -71.144     0.001     (0)  
+   O[18O]          0.000e+00   0.000e+00   -67.781   -67.780     0.001     (0)  
+   [18O]2          0.000e+00   0.000e+00   -70.782   -70.781     0.001     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
   [13C][18O]2(g)   -8.86    -10.36   -1.50  [13C][18O]2
-  [13C]H4(g)      -18.38    -21.24   -2.86  [13C]H4
+  [13C]H4(g)      -19.11    -21.97   -2.86  [13C]H4
   [13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
   [13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
   [14C][18O]2(g)  -19.39    -20.89   -1.50  [14C][18O]2
-  [14C]H4(g)      -28.91    -31.77   -2.86  [14C]H4
+  [14C]H4(g)      -29.64    -32.50   -2.86  [14C]H4
   [14C]O2(g)      -14.02    -15.49   -1.47  [14C]O2
   [14C]O[18O](g)  -16.40    -18.19   -1.79  [14C]O[18O]
-  [18O]2(g)       -68.85    -71.14   -2.29  [18O]2
+  [18O]2(g)       -68.49    -70.78   -2.29  [18O]2
   C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
   Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
   Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
@@ -4057,14 +4057,14 @@ O(0)          0.000e+00
   CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
   CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
   Calcite          -0.01     -8.49   -8.48  CaCO3
-  CH4(g)          -16.42    -19.28   -2.86  CH4
+  CH4(g)          -17.15    -20.01   -2.86  CH4
   CO2(g)           -1.53     -3.00   -1.47  CO2
   CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-  H2(g)           -10.17    -13.32   -3.15  H2
+  H2(g)           -10.35    -13.50   -3.15  H2
   H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
   H2O(g)           -1.51     -0.00    1.51  H2O
-  O2(g)           -62.85    -65.74   -2.89  O2
-  O[18O](g)       -65.55    -68.44   -2.89  O[18O]
+  O2(g)           -62.49    -65.38   -2.89  O2
+  O[18O](g)       -65.19    -68.08   -2.89  O[18O]
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -4176,11 +4176,11 @@ Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
 Alpha 18O HCO3-/H2O(l)                            1   -3.8858e-12             0
 Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
 Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1    -1.567e-09             0
+Alpha 18O CO3-2/H2O(l)                            1   -1.6112e-09             0
 Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
 Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
-Alpha 13C CH4(aq)/CO2(aq)                         1    7.7716e-12             0
-Alpha 14C CH4(aq)/CO2(aq)                         1   -1.9984e-12             0
+Alpha 13C CH4(aq)/CO2(aq)                         1    6.2172e-12             0
+Alpha 14C CH4(aq)/CO2(aq)                         1   -2.2204e-13             0
 Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
 Alpha 13C Calcite/CO2(aq)                    1.0107        10.641        10.641
 Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
@@ -4198,16 +4198,16 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.989      Charge balance
-                                       pe  =  -1.728      Adjusted to redox equilibrium
+                                       pe  =  -1.706      Adjusted to redox equilibrium
                         Activity of water  =   0.998
                  Ionic strength (mol/kgw)  =   7.138e-03
                        Mass of water (kg)  =   9.971e-01
                  Total alkalinity (eq/kg)  =   4.902e-03
                        Total CO2 (mol/kg)  =   5.840e-03
                          Temperature (°C)  =  25.00
-                  Electrical balance (eq)  =   5.395e-13
+                  Electrical balance (eq)  =   5.148e-13
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
-                               Iterations  = 132 (233 overall)
+                               Iterations  = 137 (238 overall)
                                   Total H  = 1.110126e+02
                                   Total O  = 5.540996e+01
 
@@ -4219,8 +4219,8 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
    H3O+            1.111e-07   1.027e-07    -6.954    -6.989    -0.034      0.00
    OH-             1.063e-07   9.713e-08    -6.973    -7.013    -0.039     (0)  
    H2O             5.556e+01   9.980e-01     1.745    -0.001     0.000     18.07
-C(-4)         2.058e-21
-   CH4             2.058e-21   2.062e-21   -20.687   -20.686     0.001     (0)  
+C(-4)         1.368e-21
+   CH4             1.368e-21   1.370e-21   -20.864   -20.863     0.001     (0)  
 C(4)          5.840e-03
    HCO3-           4.704e-03   4.303e-03    -2.328    -2.366    -0.039     (0)  
    CO2             9.958e-04   9.975e-04    -3.002    -3.001     0.001     (0)  
@@ -4249,13 +4249,13 @@ Ca            2.451e-03
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    Ca[13C]O3       6.064e-08   6.074e-08    -7.217    -7.217     0.001     (0)  
    CaCO2[18O]      3.269e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-H(0)          4.277e-14
-   H2              2.138e-14   2.142e-14   -13.670   -13.669     0.001     (0)  
+H(0)          3.862e-14
+   H2              1.931e-14   1.934e-14   -13.714   -13.714     0.001     (0)  
 O(0)          0.000e+00
-   O2              0.000e+00   0.000e+00   -65.044   -65.043     0.001     (0)  
-   O[18O]          0.000e+00   0.000e+00   -67.443   -67.442     0.001     (0)  
-[13C](-4)     2.269e-23
-   [13C]H4         2.269e-23   2.273e-23   -22.644   -22.643     0.001     (0)  
+   O2              0.000e+00   0.000e+00   -64.955   -64.955     0.001     (0)  
+   O[18O]          0.000e+00   0.000e+00   -67.354   -67.354     0.001     (0)  
+[13C](-4)     1.508e-23
+   [13C]H4         1.508e-23   1.511e-23   -22.822   -22.821     0.001     (0)  
 [13C](4)      6.485e-05
    H[13C]O3-       5.231e-05   4.786e-05    -4.281    -4.320    -0.039     (0)  
    [13C]O2         1.098e-05   1.100e-05    -4.959    -4.959     0.001     (0)  
@@ -4274,8 +4274,8 @@ O(0)          0.000e+00
    H[13C][18O]2O-   2.082e-10   1.905e-10    -9.681    -9.720    -0.039     (0)  
    H[13C]O[18O]2-   2.082e-10   1.905e-10    -9.681    -9.720    -0.039     (0)  
    [13C]O2[18O]-2   1.862e-10   1.304e-10    -9.730    -9.885    -0.155     (0)  
-[14C](-4)     6.152e-34
-   [14C]H4         6.152e-34   6.162e-34   -33.211   -33.210     0.001     (0)  
+[14C](-4)     4.089e-34
+   [14C]H4         4.089e-34   4.096e-34   -33.388   -33.388     0.001     (0)  
 [14C](4)      1.771e-15
    H[14C]O3-       1.431e-15   1.309e-15   -14.845   -14.883    -0.039     (0)  
    [14C]O2         2.977e-16   2.981e-16   -15.526   -15.526     0.001     (0)  
@@ -4304,22 +4304,22 @@ O(0)          0.000e+00
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
 [18O](0)      0.000e+00
-   O[18O]          0.000e+00   0.000e+00   -67.443   -67.442     0.001     (0)  
-   [18O]2          0.000e+00   0.000e+00   -70.444   -70.443     0.001     (0)  
+   O[18O]          0.000e+00   0.000e+00   -67.354   -67.354     0.001     (0)  
+   [18O]2          0.000e+00   0.000e+00   -70.355   -70.355     0.001     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
   [13C][18O]2(g)   -8.86    -10.36   -1.50  [13C][18O]2
-  [13C]H4(g)      -19.78    -22.64   -2.86  [13C]H4
+  [13C]H4(g)      -19.96    -22.82   -2.86  [13C]H4
   [13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
   [13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
   [14C][18O]2(g)  -19.42    -20.93   -1.50  [14C][18O]2
-  [14C]H4(g)      -30.35    -33.21   -2.86  [14C]H4
+  [14C]H4(g)      -30.53    -33.39   -2.86  [14C]H4
   [14C]O2(g)      -14.06    -15.53   -1.47  [14C]O2
   [14C]O[18O](g)  -16.44    -18.23   -1.79  [14C]O[18O]
-  [18O]2(g)       -68.15    -70.44   -2.29  [18O]2
+  [18O]2(g)       -68.06    -70.35   -2.29  [18O]2
   C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
   Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
   Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
@@ -4333,14 +4333,14 @@ O(0)          0.000e+00
   CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
   CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
   Calcite          -0.01     -8.49   -8.48  CaCO3
-  CH4(g)          -17.83    -20.69   -2.86  CH4
+  CH4(g)          -18.00    -20.86   -2.86  CH4
   CO2(g)           -1.53     -3.00   -1.47  CO2
   CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-  H2(g)           -10.52    -13.67   -3.15  H2
+  H2(g)           -10.56    -13.71   -3.15  H2
   H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
   H2O(g)           -1.51     -0.00    1.51  H2O
-  O2(g)           -62.15    -65.04   -2.89  O2
-  O[18O](g)       -64.85    -67.74   -2.89  O[18O]
+  O2(g)           -62.06    -64.95   -2.89  O2
+  O[18O](g)       -64.76    -67.65   -2.89  O[18O]
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -4447,12 +4447,12 @@ Calcite                                     5.00e-04
 
 Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
 Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
-Alpha 18O O2(aq)/H2O(l)                           1   -2.2684e-09             0
+Alpha 18O O2(aq)/H2O(l)                           1    -2.265e-09             0
 Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1   -1.7764e-12             0
+Alpha 18O HCO3-/H2O(l)                            1    1.7764e-12             0
 Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
 Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1   -1.8585e-09             0
+Alpha 18O CO3-2/H2O(l)                            1   -1.7676e-09             0
 Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
 Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
 Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
@@ -4472,16 +4472,16 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.989      Charge balance
-                                       pe  =  10.737      Adjusted to redox equilibrium
+                                       pe  =  10.819      Adjusted to redox equilibrium
                         Activity of water  =   0.998
                  Ionic strength (mol/kgw)  =   7.138e-03
                        Mass of water (kg)  =   9.971e-01
                  Total alkalinity (eq/kg)  =   4.902e-03
                        Total CO2 (mol/kg)  =   5.840e-03
                          Temperature (°C)  =  25.00
-                  Electrical balance (eq)  =   5.395e-13
+                  Electrical balance (eq)  =   5.148e-13
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
-                               Iterations  = 134 (235 overall)
+                               Iterations  =  83 (184 overall)
                                   Total H  = 1.110126e+02
                                   Total O  = 5.540996e+01
 
@@ -4494,7 +4494,7 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
    OH-             1.063e-07   9.713e-08    -6.973    -7.013    -0.039     (0)  
    H2O             5.556e+01   9.980e-01     1.745    -0.001     0.000     18.07
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -120.404  -120.403     0.001     (0)  
+   CH4             0.000e+00   0.000e+00  -121.063  -121.062     0.001     (0)  
 C(4)          5.840e-03
    HCO3-           4.704e-03   4.303e-03    -2.328    -2.366    -0.039     (0)  
    CO2             9.958e-04   9.975e-04    -3.002    -3.001     0.001     (0)  
@@ -4523,13 +4523,13 @@ Ca            2.451e-03
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    Ca[13C]O3       6.067e-08   6.077e-08    -7.217    -7.216     0.001     (0)  
    CaCO2[18O]      3.269e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-H(0)          5.032e-39
-   H2              2.516e-39   2.520e-39   -38.599   -38.599     0.001     (0)  
-O(0)          1.311e-15
-   O2              6.527e-16   6.537e-16   -15.185   -15.185     0.001     (0)  
-   O[18O]          2.604e-18   2.609e-18   -17.584   -17.584     0.001     (0)  
+H(0)          3.445e-39
+   H2              1.722e-39   1.725e-39   -38.764   -38.763     0.001     (0)  
+O(0)          2.797e-15
+   O2              1.393e-15   1.395e-15   -14.856   -14.855     0.001     (0)  
+   O[18O]          5.558e-18   5.567e-18   -17.255   -17.254     0.001     (0)  
 [13C](-4)     0.000e+00
-   [13C]H4         0.000e+00   0.000e+00  -122.362  -122.361     0.001     (0)  
+   [13C]H4         0.000e+00   0.000e+00  -123.020  -123.019     0.001     (0)  
 [13C](4)      6.488e-05
    H[13C]O3-       5.233e-05   4.788e-05    -4.281    -4.320    -0.039     (0)  
    [13C]O2         1.098e-05   1.100e-05    -4.959    -4.959     0.001     (0)  
@@ -4549,7 +4549,7 @@ O(0)          1.311e-15
    H[13C]O[18O]2-   2.083e-10   1.906e-10    -9.681    -9.720    -0.039     (0)  
    [13C]O2[18O]-2   1.863e-10   1.305e-10    -9.730    -9.884    -0.155     (0)  
 [14C](-4)     0.000e+00
-   [14C]H4         0.000e+00   0.000e+00  -132.964  -132.963     0.001     (0)  
+   [14C]H4         0.000e+00   0.000e+00  -133.623  -133.622     0.001     (0)  
 [14C](4)      1.631e-15
    H[14C]O3-       1.318e-15   1.206e-15   -14.880   -14.919    -0.039     (0)  
    [14C]O2         2.742e-16   2.747e-16   -15.562   -15.561     0.001     (0)  
@@ -4577,23 +4577,23 @@ O(0)          1.311e-15
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-[18O](0)      2.610e-18
-   O[18O]          2.604e-18   2.609e-18   -17.584   -17.584     0.001     (0)  
-   [18O]2          2.598e-21   2.602e-21   -20.585   -20.585     0.001     (0)  
+[18O](0)      5.569e-18
+   O[18O]          5.558e-18   5.567e-18   -17.255   -17.254     0.001     (0)  
+   [18O]2          5.544e-21   5.554e-21   -20.256   -20.255     0.001     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
   [13C][18O]2(g)   -8.86    -10.36   -1.50  [13C][18O]2
-  [13C]H4(g)     -119.50   -122.36   -2.86  [13C]H4
+  [13C]H4(g)     -120.16   -123.02   -2.86  [13C]H4
   [13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
   [13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
   [14C][18O]2(g)  -19.46    -20.96   -1.50  [14C][18O]2
-  [14C]H4(g)     -130.10   -132.96   -2.86  [14C]H4
+  [14C]H4(g)     -130.76   -133.62   -2.86  [14C]H4
   [14C]O2(g)      -14.09    -15.56   -1.47  [14C]O2
   [14C]O[18O](g)  -16.47    -18.26   -1.79  [14C]O[18O]
-  [18O]2(g)       -18.29    -20.58   -2.29  [18O]2
+  [18O]2(g)       -17.97    -20.26   -2.29  [18O]2
   C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
   Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
   Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
@@ -4607,14 +4607,14 @@ O(0)          1.311e-15
   CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
   CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
   Calcite          -0.01     -8.49   -8.48  CaCO3
-  CH4(g)         -117.54   -120.40   -2.86  CH4
+  CH4(g)         -118.20   -121.06   -2.86  CH4
   CO2(g)           -1.53     -3.00   -1.47  CO2
   CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-  H2(g)           -35.45    -38.60   -3.15  H2
+  H2(g)           -35.61    -38.76   -3.15  H2
   H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
   H2O(g)           -1.51     -0.00    1.51  H2O
-  O2(g)           -12.29    -15.18   -2.89  O2
-  O[18O](g)       -14.99    -17.88   -2.89  O[18O]
+  O2(g)           -11.96    -14.86   -2.89  O2
+  O[18O](g)       -14.66    -17.56   -2.89  O[18O]
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -4699,6 +4699,7 @@ Calcite                                     5.00e-04
      R(18O) H2O(l)       	 1.99518e-03	        -4.9954  permil    
      R(18O) OH-          	 1.92122e-03	        -41.883  permil    
      R(18O) H3O+         	 2.04132e-03	         18.012  permil    
+     R(18O) O2(aq)       	 1.99518e-03	        -4.9954  permil    
      R(13C) CO2(aq)      	 1.10338e-02	        -13.097  permil    
      R(14C) CO2(aq)      	 2.53668e-13	         21.573  pmc       
      R(18O) CO2(aq)      	 2.07915e-03	         36.878  permil    
@@ -4708,8 +4709,6 @@ Calcite                                     5.00e-04
      R(18O) CO3-2        	 1.99518e-03	        -4.9954  permil    
      R(13C) CO3-2        	 1.11138e-02	        -5.9399  permil    
      R(14C) CO3-2        	 2.57361e-13	         21.887  pmc       
-     R(13C) CH4(aq)      	 1.10338e-02	        -13.097  permil    
-     R(14C) CH4(aq)      	 2.53668e-13	         21.573  pmc       
      R(18O) Calcite      	 2.05262e-03	         23.651  permil    
      R(13C) Calcite      	 1.11518e-02	        -2.5396  permil    
      R(14C) Calcite      	 2.59125e-13	         22.037  pmc       
@@ -4722,15 +4721,14 @@ Calcite                                     5.00e-04
 
 Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
 Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
+Alpha 18O O2(aq)/H2O(l)                           1   -2.2512e-09             0
 Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1   -4.3299e-12             0
+Alpha 18O HCO3-/H2O(l)                            1    -4.996e-12             0
 Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
 Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1   -1.5774e-09             0
+Alpha 18O CO3-2/H2O(l)                            1   -1.6911e-09             0
 Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
 Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
-Alpha 13C CH4(aq)/CO2(aq)                         1    1.1324e-11             0
-Alpha 14C CH4(aq)/CO2(aq)                         1    1.3767e-11             0
 Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
 Alpha 13C Calcite/CO2(aq)                    1.0107        10.641        10.641
 Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
@@ -4748,16 +4746,16 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.989      Charge balance
-                                       pe  =  -1.621      Adjusted to redox equilibrium
+                                       pe  =  10.815      Adjusted to redox equilibrium
                         Activity of water  =   0.998
                  Ionic strength (mol/kgw)  =   7.138e-03
                        Mass of water (kg)  =   9.971e-01
                  Total alkalinity (eq/kg)  =   4.902e-03
                        Total CO2 (mol/kg)  =   5.840e-03
                          Temperature (°C)  =  25.00
-                  Electrical balance (eq)  =   5.395e-13
+                  Electrical balance (eq)  =   5.148e-13
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
-                               Iterations  =  92 (193 overall)
+                               Iterations  =  74
                                   Total H  = 1.110126e+02
                                   Total O  = 5.540996e+01
 
@@ -4769,8 +4767,8 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
    H3O+            1.111e-07   1.027e-07    -6.954    -6.989    -0.034      0.00
    OH-             1.063e-07   9.713e-08    -6.973    -7.013    -0.039     (0)  
    H2O             5.556e+01   9.980e-01     1.745    -0.001     0.000     18.07
-C(-4)         2.835e-22
-   CH4             2.835e-22   2.840e-22   -21.547   -21.547     0.001     (0)  
+C(-4)         0.000e+00
+   CH4             0.000e+00   0.000e+00  -121.030  -121.030     0.001     (0)  
 C(4)          5.840e-03
    HCO3-           4.704e-03   4.303e-03    -2.328    -2.366    -0.039     (0)  
    CO2             9.958e-04   9.975e-04    -3.002    -3.001     0.001     (0)  
@@ -4799,13 +4797,13 @@ Ca            2.451e-03
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    Ca[13C]O3       6.069e-08   6.079e-08    -7.217    -7.216     0.001     (0)  
    CaCO2[18O]      3.269e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-H(0)          2.606e-14
-   H2              1.303e-14   1.305e-14   -13.885   -13.884     0.001     (0)  
-O(0)          0.000e+00
-   O2              0.000e+00   0.000e+00   -64.614   -64.613     0.001     (0)  
-   O[18O]          0.000e+00   0.000e+00   -67.013   -67.012     0.001     (0)  
-[13C](-4)     3.128e-24
-   [13C]H4         3.128e-24   3.133e-24   -23.505   -23.504     0.001     (0)  
+H(0)          3.509e-39
+   H2              1.755e-39   1.757e-39   -38.756   -38.755     0.001     (0)  
+O(0)          2.695e-15
+   O2              1.342e-15   1.344e-15   -14.872   -14.871     0.001     (0)  
+   O[18O]          5.355e-18   5.364e-18   -17.271   -17.270     0.001     (0)  
+[13C](-4)     0.000e+00
+   [13C]H4         0.000e+00   0.000e+00  -122.988  -122.987     0.001     (0)  
 [13C](4)      6.490e-05
    H[13C]O3-       5.235e-05   4.789e-05    -4.281    -4.320    -0.039     (0)  
    [13C]O2         1.099e-05   1.101e-05    -4.959    -4.958     0.001     (0)  
@@ -4824,8 +4822,8 @@ O(0)          0.000e+00
    H[13C][18O]2O-   2.084e-10   1.907e-10    -9.681    -9.720    -0.039     (0)  
    H[13C]O[18O]2-   2.084e-10   1.907e-10    -9.681    -9.720    -0.039     (0)  
    [13C]O2[18O]-2   1.863e-10   1.305e-10    -9.730    -9.884    -0.155     (0)  
-[14C](-4)     7.191e-35
-   [14C]H4         7.191e-35   7.203e-35   -34.143   -34.142     0.001     (0)  
+[14C](-4)     0.000e+00
+   [14C]H4         0.000e+00   0.000e+00  -133.626  -133.625     0.001     (0)  
 [14C](4)      1.503e-15
    H[14C]O3-       1.214e-15   1.111e-15   -14.916   -14.954    -0.039     (0)  
    [14C]O2         2.526e-16   2.530e-16   -15.598   -15.597     0.001     (0)  
@@ -4853,23 +4851,23 @@ O(0)          0.000e+00
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-[18O](0)      0.000e+00
-   O[18O]          0.000e+00   0.000e+00   -67.013   -67.012     0.001     (0)  
-   [18O]2          0.000e+00   0.000e+00   -70.014   -70.013     0.001     (0)  
+[18O](0)      5.366e-18
+   O[18O]          5.355e-18   5.364e-18   -17.271   -17.270     0.001     (0)  
+   [18O]2          5.343e-21   5.351e-21   -20.272   -20.272     0.001     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
   [13C][18O]2(g)   -8.86    -10.36   -1.50  [13C][18O]2
-  [13C]H4(g)      -20.64    -23.50   -2.86  [13C]H4
+  [13C]H4(g)     -120.13   -122.99   -2.86  [13C]H4
   [13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
   [13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
   [14C][18O]2(g)  -19.49    -21.00   -1.50  [14C][18O]2
-  [14C]H4(g)      -31.28    -34.14   -2.86  [14C]H4
+  [14C]H4(g)     -130.77   -133.63   -2.86  [14C]H4
   [14C]O2(g)      -14.13    -15.60   -1.47  [14C]O2
   [14C]O[18O](g)  -16.51    -18.30   -1.79  [14C]O[18O]
-  [18O]2(g)       -67.72    -70.01   -2.29  [18O]2
+  [18O]2(g)       -17.98    -20.27   -2.29  [18O]2
   C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
   Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
   Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
@@ -4883,14 +4881,14 @@ O(0)          0.000e+00
   CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
   CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
   Calcite          -0.01     -8.49   -8.48  CaCO3
-  CH4(g)          -18.69    -21.55   -2.86  CH4
+  CH4(g)         -118.17   -121.03   -2.86  CH4
   CO2(g)           -1.53     -3.00   -1.47  CO2
   CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-  H2(g)           -10.73    -13.88   -3.15  H2
+  H2(g)           -35.61    -38.76   -3.15  H2
   H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
   H2O(g)           -1.51     -0.00    1.51  H2O
-  O2(g)           -61.72    -64.61   -2.89  O2
-  O[18O](g)       -64.42    -67.31   -2.89  O[18O]
+  O2(g)           -11.98    -14.87   -2.89  O2
+  O[18O](g)       -14.68    -17.57   -2.89  O[18O]
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -4999,14 +4997,14 @@ Calcite                                     5.00e-04
 Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
 Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
 Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1    -4.996e-12             0
+Alpha 18O HCO3-/H2O(l)                            1   -4.1078e-12             0
 Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
 Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1    -1.535e-09             0
+Alpha 18O CO3-2/H2O(l)                            1   -1.6459e-09             0
 Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
 Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
-Alpha 13C CH4(aq)/CO2(aq)                         1             0             0
-Alpha 14C CH4(aq)/CO2(aq)                         1    2.2204e-12             0
+Alpha 13C CH4(aq)/CO2(aq)                         1    9.3259e-12             0
+Alpha 14C CH4(aq)/CO2(aq)                         1   -8.8818e-13             0
 Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
 Alpha 13C Calcite/CO2(aq)                    1.0107        10.641        10.641
 Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
@@ -5024,16 +5022,16 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.989      Charge balance
-                                       pe  =  -1.735      Adjusted to redox equilibrium
+                                       pe  =  -1.461      Adjusted to redox equilibrium
                         Activity of water  =   0.998
                  Ionic strength (mol/kgw)  =   7.138e-03
                        Mass of water (kg)  =   9.971e-01
                  Total alkalinity (eq/kg)  =   4.902e-03
                        Total CO2 (mol/kg)  =   5.840e-03
                          Temperature (°C)  =  25.00
-                  Electrical balance (eq)  =   5.395e-13
+                  Electrical balance (eq)  =   5.148e-13
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
-                               Iterations  =  77
+                               Iterations  =  68
                                   Total H  = 1.110126e+02
                                   Total O  = 5.540996e+01
 
@@ -5045,8 +5043,8 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
    H3O+            1.111e-07   1.027e-07    -6.954    -6.989    -0.034      0.00
    OH-             1.063e-07   9.713e-08    -6.973    -7.013    -0.039     (0)  
    H2O             5.556e+01   9.980e-01     1.745    -0.001     0.000     18.07
-C(-4)         2.331e-21
-   CH4             2.331e-21   2.334e-21   -20.633   -20.632     0.001     (0)  
+C(-4)         1.505e-23
+   CH4             1.505e-23   1.508e-23   -22.822   -22.822     0.001     (0)  
 C(4)          5.840e-03
    HCO3-           4.704e-03   4.303e-03    -2.328    -2.366    -0.039     (0)  
    CO2             9.958e-04   9.975e-04    -3.002    -3.001     0.001     (0)  
@@ -5075,13 +5073,13 @@ Ca            2.451e-03
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    Ca[13C]O3       6.071e-08   6.081e-08    -7.217    -7.216     0.001     (0)  
    CaCO2[18O]      3.269e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-H(0)          4.412e-14
-   H2              2.206e-14   2.210e-14   -13.656   -13.656     0.001     (0)  
+H(0)          1.251e-14
+   H2              6.254e-15   6.264e-15   -14.204   -14.203     0.001     (0)  
 O(0)          0.000e+00
-   O2              0.000e+00   0.000e+00   -65.071   -65.070     0.001     (0)  
-   O[18O]          0.000e+00   0.000e+00   -67.470   -67.469     0.001     (0)  
-[13C](-4)     2.572e-23
-   [13C]H4         2.572e-23   2.577e-23   -22.590   -22.589     0.001     (0)  
+   O2              0.000e+00   0.000e+00   -63.976   -63.975     0.001     (0)  
+   O[18O]          0.000e+00   0.000e+00   -66.375   -66.374     0.001     (0)  
+[13C](-4)     1.662e-25
+   [13C]H4         1.662e-25   1.664e-25   -24.779   -24.779     0.001     (0)  
 [13C](4)      6.493e-05
    H[13C]O3-       5.237e-05   4.791e-05    -4.281    -4.320    -0.039     (0)  
    [13C]O2         1.099e-05   1.101e-05    -4.959    -4.958     0.001     (0)  
@@ -5100,8 +5098,8 @@ O(0)          0.000e+00
    H[13C][18O]2O-   2.085e-10   1.907e-10    -9.681    -9.720    -0.039     (0)  
    H[13C]O[18O]2-   2.085e-10   1.907e-10    -9.681    -9.720    -0.039     (0)  
    [13C]O2[18O]-2   1.864e-10   1.306e-10    -9.730    -9.884    -0.155     (0)  
-[14C](-4)     5.446e-34
-   [14C]H4         5.446e-34   5.455e-34   -33.264   -33.263     0.001     (0)  
+[14C](-4)     3.518e-36
+   [14C]H4         3.518e-36   3.524e-36   -35.454   -35.453     0.001     (0)  
 [14C](4)      1.385e-15
    H[14C]O3-       1.118e-15   1.023e-15   -14.951   -14.990    -0.039     (0)  
    [14C]O2         2.327e-16   2.331e-16   -15.633   -15.632     0.001     (0)  
@@ -5130,22 +5128,22 @@ O(0)          0.000e+00
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
 [18O](0)      0.000e+00
-   O[18O]          0.000e+00   0.000e+00   -67.470   -67.469     0.001     (0)  
-   [18O]2          0.000e+00   0.000e+00   -70.471   -70.470     0.001     (0)  
+   O[18O]          0.000e+00   0.000e+00   -66.375   -66.374     0.001     (0)  
+   [18O]2          0.000e+00   0.000e+00   -69.376   -69.376     0.001     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
   [13C][18O]2(g)   -8.86    -10.36   -1.50  [13C][18O]2
-  [13C]H4(g)      -19.73    -22.59   -2.86  [13C]H4
+  [13C]H4(g)      -21.92    -24.78   -2.86  [13C]H4
   [13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
   [13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
   [14C][18O]2(g)  -19.53    -21.03   -1.50  [14C][18O]2
-  [14C]H4(g)      -30.40    -33.26   -2.86  [14C]H4
+  [14C]H4(g)      -32.59    -35.45   -2.86  [14C]H4
   [14C]O2(g)      -14.16    -15.63   -1.47  [14C]O2
   [14C]O[18O](g)  -16.55    -18.33   -1.79  [14C]O[18O]
-  [18O]2(g)       -68.18    -70.47   -2.29  [18O]2
+  [18O]2(g)       -67.09    -69.38   -2.29  [18O]2
   C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
   Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
   Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
@@ -5159,14 +5157,14 @@ O(0)          0.000e+00
   CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
   CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
   Calcite          -0.01     -8.49   -8.48  CaCO3
-  CH4(g)          -17.77    -20.63   -2.86  CH4
+  CH4(g)          -19.96    -22.82   -2.86  CH4
   CO2(g)           -1.53     -3.00   -1.47  CO2
   CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-  H2(g)           -10.51    -13.66   -3.15  H2
+  H2(g)           -11.05    -14.20   -3.15  H2
   H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
   H2O(g)           -1.51     -0.00    1.51  H2O
-  O2(g)           -62.18    -65.07   -2.89  O2
-  O[18O](g)       -64.88    -67.77   -2.89  O[18O]
+  O2(g)           -61.08    -63.98   -2.89  O2
+  O[18O](g)       -63.78    -66.68   -2.89  O[18O]
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -5273,12 +5271,12 @@ Calcite                                     5.00e-04
 
 Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
 Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
-Alpha 18O O2(aq)/H2O(l)                           1   -2.2516e-09             0
+Alpha 18O O2(aq)/H2O(l)                           1   -2.2423e-09             0
 Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1   -5.4401e-12             0
+Alpha 18O HCO3-/H2O(l)                            1   -4.3299e-12             0
 Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
 Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1     -1.69e-09             0
+Alpha 18O CO3-2/H2O(l)                            1   -1.6611e-09             0
 Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
 Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
 Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
@@ -5298,16 +5296,16 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.989      Charge balance
-                                       pe  =  10.863      Adjusted to redox equilibrium
+                                       pe  =  11.031      Adjusted to redox equilibrium
                         Activity of water  =   0.998
                  Ionic strength (mol/kgw)  =   7.138e-03
                        Mass of water (kg)  =   9.971e-01
                  Total alkalinity (eq/kg)  =   4.902e-03
                        Total CO2 (mol/kg)  =   5.840e-03
                          Temperature (°C)  =  25.00
-                  Electrical balance (eq)  =   5.395e-13
+                  Electrical balance (eq)  =   5.147e-13
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
-                               Iterations  =  95
+                               Iterations  =  67
                                   Total H  = 1.110126e+02
                                   Total O  = 5.540996e+01
 
@@ -5320,7 +5318,7 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
    OH-             1.063e-07   9.713e-08    -6.973    -7.013    -0.039     (0)  
    H2O             5.556e+01   9.980e-01     1.745    -0.001     0.000     18.07
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -121.419  -121.419     0.001     (0)  
+   CH4             0.000e+00   0.000e+00  -122.762  -122.761     0.001     (0)  
 C(4)          5.840e-03
    HCO3-           4.704e-03   4.303e-03    -2.328    -2.366    -0.039     (0)  
    CO2             9.958e-04   9.975e-04    -3.002    -3.001     0.001     (0)  
@@ -5349,13 +5347,13 @@ Ca            2.451e-03
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    Ca[13C]O3       6.073e-08   6.083e-08    -7.217    -7.216     0.001     (0)  
    CaCO2[18O]      3.269e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-H(0)          2.805e-39
-   H2              1.402e-39   1.405e-39   -38.853   -38.852     0.001     (0)  
-O(0)          4.218e-15
-   O2              2.101e-15   2.104e-15   -14.678   -14.677     0.001     (0)  
-   O[18O]          8.383e-18   8.397e-18   -17.077   -17.076     0.001     (0)  
+H(0)          1.295e-39
+   H2              6.476e-40   6.487e-40   -39.189   -39.188     0.001     (0)  
+O(0)          1.978e-14
+   O2              9.850e-15   9.866e-15   -14.007   -14.006     0.001     (0)  
+   O[18O]          3.931e-17   3.937e-17   -16.406   -16.405     0.001     (0)  
 [13C](-4)     0.000e+00
-   [13C]H4         0.000e+00   0.000e+00  -123.376  -123.376     0.001     (0)  
+   [13C]H4         0.000e+00   0.000e+00  -124.719  -124.718     0.001     (0)  
 [13C](4)      6.495e-05
    H[13C]O3-       5.239e-05   4.793e-05    -4.281    -4.319    -0.039     (0)  
    [13C]O2         1.100e-05   1.101e-05    -4.959    -4.958     0.001     (0)  
@@ -5375,7 +5373,7 @@ O(0)          4.218e-15
    H[13C]O[18O]2-   2.085e-10   1.908e-10    -9.681    -9.719    -0.039     (0)  
    [13C]O2[18O]-2   1.865e-10   1.306e-10    -9.729    -9.884    -0.155     (0)  
 [14C](-4)     0.000e+00
-   [14C]H4         0.000e+00   0.000e+00  -134.086  -134.086     0.001     (0)  
+   [14C]H4         0.000e+00   0.000e+00  -135.429  -135.428     0.001     (0)  
 [14C](4)      1.275e-15
    H[14C]O3-       1.030e-15   9.426e-16   -14.987   -15.026    -0.039     (0)  
    [14C]O2         2.144e-16   2.147e-16   -15.669   -15.668     0.001     (0)  
@@ -5403,23 +5401,23 @@ O(0)          4.218e-15
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-[18O](0)      8.400e-18
-   O[18O]          8.383e-18   8.397e-18   -17.077   -17.076     0.001     (0)  
-   [18O]2          8.363e-21   8.377e-21   -20.078   -20.077     0.001     (0)  
+[18O](0)      3.938e-17
+   O[18O]          3.931e-17   3.937e-17   -16.406   -16.405     0.001     (0)  
+   [18O]2          3.921e-20   3.928e-20   -19.407   -19.406     0.001     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
   [13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
-  [13C]H4(g)     -120.52   -123.38   -2.86  [13C]H4
+  [13C]H4(g)     -121.86   -124.72   -2.86  [13C]H4
   [13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
   [13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
   [14C][18O]2(g)  -19.56    -21.07   -1.50  [14C][18O]2
-  [14C]H4(g)     -131.23   -134.09   -2.86  [14C]H4
+  [14C]H4(g)     -132.57   -135.43   -2.86  [14C]H4
   [14C]O2(g)      -14.20    -15.67   -1.47  [14C]O2
   [14C]O[18O](g)  -16.58    -18.37   -1.79  [14C]O[18O]
-  [18O]2(g)       -17.79    -20.08   -2.29  [18O]2
+  [18O]2(g)       -17.12    -19.41   -2.29  [18O]2
   C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
   Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
   Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
@@ -5433,14 +5431,14 @@ O(0)          4.218e-15
   CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
   CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
   Calcite          -0.01     -8.49   -8.48  CaCO3
-  CH4(g)         -118.56   -121.42   -2.86  CH4
+  CH4(g)         -119.90   -122.76   -2.86  CH4
   CO2(g)           -1.53     -3.00   -1.47  CO2
   CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-  H2(g)           -35.70    -38.85   -3.15  H2
+  H2(g)           -36.04    -39.19   -3.15  H2
   H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
   H2O(g)           -1.51     -0.00    1.51  H2O
-  O2(g)           -11.78    -14.68   -2.89  O2
-  O[18O](g)       -14.48    -17.38   -2.89  O[18O]
+  O2(g)           -11.11    -14.01   -2.89  O2
+  O[18O](g)       -13.81    -16.71   -2.89  O[18O]
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -5547,12 +5545,12 @@ Calcite                                     5.00e-04
 
 Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
 Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
-Alpha 18O O2(aq)/H2O(l)                           1   -2.2614e-09             0
+Alpha 18O O2(aq)/H2O(l)                           1   -2.2523e-09             0
 Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1    1.3323e-12             0
+Alpha 18O HCO3-/H2O(l)                            1   -6.3283e-12             0
 Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
 Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1   -1.9051e-09             0
+Alpha 18O CO3-2/H2O(l)                            1   -1.7394e-09             0
 Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
 Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
 Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
@@ -5572,16 +5570,16 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.989      Charge balance
-                                       pe  =  10.954      Adjusted to redox equilibrium
+                                       pe  =  11.056      Adjusted to redox equilibrium
                         Activity of water  =   0.998
                  Ionic strength (mol/kgw)  =   7.138e-03
                        Mass of water (kg)  =   9.971e-01
                  Total alkalinity (eq/kg)  =   4.902e-03
                        Total CO2 (mol/kg)  =   5.840e-03
                          Temperature (°C)  =  25.00
-                  Electrical balance (eq)  =   5.395e-13
+                  Electrical balance (eq)  =   5.147e-13
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
-                               Iterations  =  92 (193 overall)
+                               Iterations  = 122 (223 overall)
                                   Total H  = 1.110126e+02
                                   Total O  = 5.540996e+01
 
@@ -5594,7 +5592,7 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
    OH-             1.063e-07   9.713e-08    -6.973    -7.013    -0.039     (0)  
    H2O             5.556e+01   9.980e-01     1.745    -0.001     0.000     18.07
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -122.147  -122.147     0.001     (0)  
+   CH4             0.000e+00   0.000e+00  -122.961  -122.961     0.001     (0)  
 C(4)          5.840e-03
    HCO3-           4.704e-03   4.303e-03    -2.328    -2.366    -0.039     (0)  
    CO2             9.958e-04   9.975e-04    -3.002    -3.001     0.001     (0)  
@@ -5623,13 +5621,13 @@ Ca            2.451e-03
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    Ca[13C]O3       6.075e-08   6.085e-08    -7.216    -7.216     0.001     (0)  
    CaCO2[18O]      3.269e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-H(0)          1.845e-39
-   H2              9.224e-40   9.239e-40   -39.035   -39.034     0.001     (0)  
-O(0)          9.751e-15
-   O2              4.856e-15   4.864e-15   -14.314   -14.313     0.001     (0)  
-   O[18O]          1.938e-17   1.941e-17   -16.713   -16.712     0.001     (0)  
+H(0)          1.155e-39
+   H2              5.773e-40   5.783e-40   -39.239   -39.238     0.001     (0)  
+O(0)          2.489e-14
+   O2              1.240e-14   1.242e-14   -13.907   -13.906     0.001     (0)  
+   O[18O]          4.946e-17   4.955e-17   -16.306   -16.305     0.001     (0)  
 [13C](-4)     0.000e+00
-   [13C]H4         0.000e+00   0.000e+00  -124.104  -124.103     0.001     (0)  
+   [13C]H4         0.000e+00   0.000e+00  -124.918  -124.917     0.001     (0)  
 [13C](4)      6.497e-05
    H[13C]O3-       5.240e-05   4.794e-05    -4.281    -4.319    -0.039     (0)  
    [13C]O2         1.100e-05   1.102e-05    -4.959    -4.958     0.001     (0)  
@@ -5649,7 +5647,7 @@ O(0)          9.751e-15
    H[13C]O[18O]2-   2.086e-10   1.908e-10    -9.681    -9.719    -0.039     (0)  
    [13C]O2[18O]-2   1.865e-10   1.307e-10    -9.729    -9.884    -0.155     (0)  
 [14C](-4)     0.000e+00
-   [14C]H4         0.000e+00   0.000e+00  -134.850  -134.849     0.001     (0)  
+   [14C]H4         0.000e+00   0.000e+00  -135.664  -135.663     0.001     (0)  
 [14C](4)      1.175e-15
    H[14C]O3-       9.491e-16   8.683e-16   -15.023   -15.061    -0.039     (0)  
    [14C]O2         1.975e-16   1.978e-16   -15.704   -15.704     0.001     (0)  
@@ -5677,23 +5675,23 @@ O(0)          9.751e-15
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-[18O](0)      1.942e-17
-   O[18O]          1.938e-17   1.941e-17   -16.713   -16.712     0.001     (0)  
-   [18O]2          1.933e-20   1.936e-20   -19.714   -19.713     0.001     (0)  
+[18O](0)      4.956e-17
+   O[18O]          4.946e-17   4.955e-17   -16.306   -16.305     0.001     (0)  
+   [18O]2          4.934e-20   4.943e-20   -19.307   -19.306     0.001     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
   [13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
-  [13C]H4(g)     -121.24   -124.10   -2.86  [13C]H4
+  [13C]H4(g)     -122.06   -124.92   -2.86  [13C]H4
   [13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
   [13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
   [14C][18O]2(g)  -19.60    -21.10   -1.50  [14C][18O]2
-  [14C]H4(g)     -131.99   -134.85   -2.86  [14C]H4
+  [14C]H4(g)     -132.80   -135.66   -2.86  [14C]H4
   [14C]O2(g)      -14.24    -15.70   -1.47  [14C]O2
   [14C]O[18O](g)  -16.62    -18.40   -1.79  [14C]O[18O]
-  [18O]2(g)       -17.42    -19.71   -2.29  [18O]2
+  [18O]2(g)       -17.02    -19.31   -2.29  [18O]2
   C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
   Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
   Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
@@ -5707,14 +5705,14 @@ O(0)          9.751e-15
   CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
   CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
   Calcite          -0.01     -8.49   -8.48  CaCO3
-  CH4(g)         -119.29   -122.15   -2.86  CH4
+  CH4(g)         -120.10   -122.96   -2.86  CH4
   CO2(g)           -1.53     -3.00   -1.47  CO2
   CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-  H2(g)           -35.88    -39.03   -3.15  H2
+  H2(g)           -36.09    -39.24   -3.15  H2
   H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
   H2O(g)           -1.51     -0.00    1.51  H2O
-  O2(g)           -11.42    -14.31   -2.89  O2
-  O[18O](g)       -14.12    -17.01   -2.89  O[18O]
+  O2(g)           -11.01    -13.91   -2.89  O2
+  O[18O](g)       -13.71    -16.61   -2.89  O[18O]
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -5821,12 +5819,12 @@ Calcite                                     5.00e-04
 
 Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
 Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
-Alpha 18O O2(aq)/H2O(l)                           1     -2.27e-09             0
+Alpha 18O O2(aq)/H2O(l)                           1   -2.2612e-09             0
 Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1   -2.2204e-13             0
+Alpha 18O HCO3-/H2O(l)                            1   -7.6605e-12             0
 Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
 Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1   -1.7033e-09             0
+Alpha 18O CO3-2/H2O(l)                            1   -1.7439e-09             0
 Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
 Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
 Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
@@ -5846,16 +5844,16 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.989      Charge balance
-                                       pe  =  10.999      Adjusted to redox equilibrium
+                                       pe  =  11.006      Adjusted to redox equilibrium
                         Activity of water  =   0.998
                  Ionic strength (mol/kgw)  =   7.138e-03
                        Mass of water (kg)  =   9.971e-01
                  Total alkalinity (eq/kg)  =   4.902e-03
                        Total CO2 (mol/kg)  =   5.840e-03
                          Temperature (°C)  =  25.00
-                  Electrical balance (eq)  =   5.395e-13
+                  Electrical balance (eq)  =   5.147e-13
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
-                               Iterations  =  95
+                               Iterations  =  99
                                   Total H  = 1.110126e+02
                                   Total O  = 5.540996e+01
 
@@ -5868,7 +5866,7 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
    OH-             1.063e-07   9.713e-08    -6.973    -7.013    -0.039     (0)  
    H2O             5.556e+01   9.980e-01     1.745    -0.001     0.000     18.07
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -122.504  -122.503     0.001     (0)  
+   CH4             0.000e+00   0.000e+00  -122.557  -122.557     0.001     (0)  
 C(4)          5.840e-03
    HCO3-           4.704e-03   4.303e-03    -2.328    -2.366    -0.039     (0)  
    CO2             9.958e-04   9.975e-04    -3.002    -3.001     0.001     (0)  
@@ -5897,13 +5895,13 @@ Ca            2.451e-03
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    Ca[13C]O3       6.077e-08   6.087e-08    -7.216    -7.216     0.001     (0)  
    CaCO2[18O]      3.269e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-H(0)          1.503e-39
-   H2              7.513e-40   7.525e-40   -39.124   -39.123     0.001     (0)  
-O(0)          1.470e-14
-   O2              7.320e-15   7.332e-15   -14.136   -14.135     0.001     (0)  
-   O[18O]          2.921e-17   2.926e-17   -16.534   -16.534     0.001     (0)  
+H(0)          1.457e-39
+   H2              7.284e-40   7.296e-40   -39.138   -39.137     0.001     (0)  
+O(0)          1.563e-14
+   O2              7.786e-15   7.799e-15   -14.109   -14.108     0.001     (0)  
+   O[18O]          3.107e-17   3.112e-17   -16.508   -16.507     0.001     (0)  
 [13C](-4)     0.000e+00
-   [13C]H4         0.000e+00   0.000e+00  -124.460  -124.460     0.001     (0)  
+   [13C]H4         0.000e+00   0.000e+00  -124.514  -124.513     0.001     (0)  
 [13C](4)      6.499e-05
    H[13C]O3-       5.242e-05   4.796e-05    -4.281    -4.319    -0.039     (0)  
    [13C]O2         1.100e-05   1.102e-05    -4.959    -4.958     0.001     (0)  
@@ -5923,7 +5921,7 @@ O(0)          1.470e-14
    H[13C]O[18O]2-   2.087e-10   1.909e-10    -9.681    -9.719    -0.039     (0)  
    [13C]O2[18O]-2   1.866e-10   1.307e-10    -9.729    -9.884    -0.155     (0)  
 [14C](-4)     0.000e+00
-   [14C]H4         0.000e+00   0.000e+00  -135.242  -135.241     0.001     (0)  
+   [14C]H4         0.000e+00   0.000e+00  -135.296  -135.295     0.001     (0)  
 [14C](4)      1.082e-15
    H[14C]O3-       8.744e-16   7.999e-16   -15.058   -15.097    -0.039     (0)  
    [14C]O2         1.819e-16   1.822e-16   -15.740   -15.739     0.001     (0)  
@@ -5951,23 +5949,23 @@ O(0)          1.470e-14
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-[18O](0)      2.927e-17
-   O[18O]          2.921e-17   2.926e-17   -16.534   -16.534     0.001     (0)  
-   [18O]2          2.914e-20   2.919e-20   -19.536   -19.535     0.001     (0)  
+[18O](0)      3.113e-17
+   O[18O]          3.107e-17   3.112e-17   -16.508   -16.507     0.001     (0)  
+   [18O]2          3.099e-20   3.104e-20   -19.509   -19.508     0.001     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
   [13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
-  [13C]H4(g)     -121.60   -124.46   -2.86  [13C]H4
+  [13C]H4(g)     -121.65   -124.51   -2.86  [13C]H4
   [13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
   [13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
   [14C][18O]2(g)  -19.64    -21.14   -1.50  [14C][18O]2
-  [14C]H4(g)     -132.38   -135.24   -2.86  [14C]H4
+  [14C]H4(g)     -132.43   -135.29   -2.86  [14C]H4
   [14C]O2(g)      -14.27    -15.74   -1.47  [14C]O2
   [14C]O[18O](g)  -16.65    -18.44   -1.79  [14C]O[18O]
-  [18O]2(g)       -17.24    -19.53   -2.29  [18O]2
+  [18O]2(g)       -17.22    -19.51   -2.29  [18O]2
   C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
   Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
   Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
@@ -5981,14 +5979,14 @@ O(0)          1.470e-14
   CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
   CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
   Calcite          -0.01     -8.49   -8.48  CaCO3
-  CH4(g)         -119.64   -122.50   -2.86  CH4
+  CH4(g)         -119.70   -122.56   -2.86  CH4
   CO2(g)           -1.53     -3.00   -1.47  CO2
   CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-  H2(g)           -35.97    -39.12   -3.15  H2
+  H2(g)           -35.99    -39.14   -3.15  H2
   H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
   H2O(g)           -1.51     -0.00    1.51  H2O
-  O2(g)           -11.24    -14.13   -2.89  O2
-  O[18O](g)       -13.94    -16.83   -2.89  O[18O]
+  O2(g)           -11.22    -14.11   -2.89  O2
+  O[18O](g)       -13.92    -16.81   -2.89  O[18O]
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -6095,12 +6093,12 @@ Calcite                                     5.00e-04
 
 Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
 Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
-Alpha 18O O2(aq)/H2O(l)                           1   -2.2777e-09             0
+Alpha 18O O2(aq)/H2O(l)                           1   -2.2671e-09             0
 Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1   -7.4385e-12             0
+Alpha 18O HCO3-/H2O(l)                            1   -2.2204e-13             0
 Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
 Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1   -1.7817e-09             0
+Alpha 18O CO3-2/H2O(l)                            1    -1.682e-09             0
 Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
 Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
 Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
@@ -6120,16 +6118,16 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.989      Charge balance
-                                       pe  =  11.044      Adjusted to redox equilibrium
+                                       pe  =  11.077      Adjusted to redox equilibrium
                         Activity of water  =   0.998
                  Ionic strength (mol/kgw)  =   7.138e-03
                        Mass of water (kg)  =   9.971e-01
                  Total alkalinity (eq/kg)  =   4.902e-03
                        Total CO2 (mol/kg)  =   5.840e-03
                          Temperature (°C)  =  25.00
-                  Electrical balance (eq)  =   5.395e-13
+                  Electrical balance (eq)  =   5.147e-13
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
-                               Iterations  =  78 (179 overall)
+                               Iterations  =  84 (185 overall)
                                   Total H  = 1.110126e+02
                                   Total O  = 5.540996e+01
 
@@ -6142,7 +6140,7 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
    OH-             1.063e-07   9.713e-08    -6.973    -7.013    -0.039     (0)  
    H2O             5.556e+01   9.980e-01     1.745    -0.001     0.000     18.07
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -122.860  -122.859     0.001     (0)  
+   CH4             0.000e+00   0.000e+00  -123.128  -123.128     0.001     (0)  
 C(4)          5.840e-03
    HCO3-           4.704e-03   4.303e-03    -2.328    -2.366    -0.039     (0)  
    CO2             9.958e-04   9.975e-04    -3.002    -3.001     0.001     (0)  
@@ -6171,13 +6169,13 @@ Ca            2.451e-03
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    Ca[13C]O3       6.078e-08   6.088e-08    -7.216    -7.216     0.001     (0)  
    CaCO2[18O]      3.269e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-H(0)          1.224e-39
-   H2              6.120e-40   6.130e-40   -39.213   -39.213     0.001     (0)  
-O(0)          2.215e-14
-   O2              1.103e-14   1.105e-14   -13.957   -13.957     0.001     (0)  
-   O[18O]          4.402e-17   4.409e-17   -16.356   -16.356     0.001     (0)  
+H(0)          1.049e-39
+   H2              5.244e-40   5.252e-40   -39.280   -39.280     0.001     (0)  
+O(0)          3.017e-14
+   O2              1.502e-14   1.505e-14   -13.823   -13.822     0.001     (0)  
+   O[18O]          5.995e-17   6.005e-17   -16.222   -16.221     0.001     (0)  
 [13C](-4)     0.000e+00
-   [13C]H4         0.000e+00   0.000e+00  -124.817  -124.816     0.001     (0)  
+   [13C]H4         0.000e+00   0.000e+00  -125.085  -125.084     0.001     (0)  
 [13C](4)      6.500e-05
    H[13C]O3-       5.243e-05   4.797e-05    -4.280    -4.319    -0.039     (0)  
    [13C]O2         1.100e-05   1.102e-05    -4.958    -4.958     0.001     (0)  
@@ -6197,7 +6195,7 @@ O(0)          2.215e-14
    H[13C]O[18O]2-   2.087e-10   1.909e-10    -9.680    -9.719    -0.039     (0)  
    [13C]O2[18O]-2   1.866e-10   1.307e-10    -9.729    -9.884    -0.155     (0)  
 [14C](-4)     0.000e+00
-   [14C]H4         0.000e+00   0.000e+00  -135.634  -135.633     0.001     (0)  
+   [14C]H4         0.000e+00   0.000e+00  -135.902  -135.901     0.001     (0)  
 [14C](4)      9.972e-16
    H[14C]O3-       8.055e-16   7.369e-16   -15.094   -15.133    -0.039     (0)  
    [14C]O2         1.676e-16   1.679e-16   -15.776   -15.775     0.001     (0)  
@@ -6225,23 +6223,23 @@ O(0)          2.215e-14
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-[18O](0)      4.411e-17
-   O[18O]          4.402e-17   4.409e-17   -16.356   -16.356     0.001     (0)  
-   [18O]2          4.391e-20   4.399e-20   -19.357   -19.357     0.001     (0)  
+[18O](0)      6.007e-17
+   O[18O]          5.995e-17   6.005e-17   -16.222   -16.221     0.001     (0)  
+   [18O]2          5.981e-20   5.991e-20   -19.223   -19.223     0.001     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
   [13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
-  [13C]H4(g)     -121.96   -124.82   -2.86  [13C]H4
+  [13C]H4(g)     -122.22   -125.08   -2.86  [13C]H4
   [13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
   [13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
   [14C][18O]2(g)  -19.67    -21.18   -1.50  [14C][18O]2
-  [14C]H4(g)     -132.77   -135.63   -2.86  [14C]H4
+  [14C]H4(g)     -133.04   -135.90   -2.86  [14C]H4
   [14C]O2(g)      -14.31    -15.77   -1.47  [14C]O2
   [14C]O[18O](g)  -16.69    -18.48   -1.79  [14C]O[18O]
-  [18O]2(g)       -17.07    -19.36   -2.29  [18O]2
+  [18O]2(g)       -16.93    -19.22   -2.29  [18O]2
   C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
   Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
   Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
@@ -6255,14 +6253,14 @@ O(0)          2.215e-14
   CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
   CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
   Calcite          -0.01     -8.49   -8.48  CaCO3
-  CH4(g)         -120.00   -122.86   -2.86  CH4
+  CH4(g)         -120.27   -123.13   -2.86  CH4
   CO2(g)           -1.53     -3.00   -1.47  CO2
   CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-  H2(g)           -36.06    -39.21   -3.15  H2
+  H2(g)           -36.13    -39.28   -3.15  H2
   H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
   H2O(g)           -1.51     -0.00    1.51  H2O
-  O2(g)           -11.06    -13.96   -2.89  O2
-  O[18O](g)       -13.76    -16.66   -2.89  O[18O]
+  O2(g)           -10.93    -13.82   -2.89  O2
+  O[18O](g)       -13.63    -16.52   -2.89  O[18O]
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -6369,12 +6367,12 @@ Calcite                                     5.00e-04
 
 Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
 Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
-Alpha 18O O2(aq)/H2O(l)                           1   -2.2504e-09             0
+Alpha 18O O2(aq)/H2O(l)                           1   -2.2384e-09             0
 Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1   -4.3299e-12             0
+Alpha 18O HCO3-/H2O(l)                            1   -1.1102e-12             0
 Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
 Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1   -1.5867e-09             0
+Alpha 18O CO3-2/H2O(l)                            1   -1.6248e-09             0
 Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
 Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
 Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
@@ -6394,16 +6392,16 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.989      Charge balance
-                                       pe  =  10.751      Adjusted to redox equilibrium
+                                       pe  =  11.010      Adjusted to redox equilibrium
                         Activity of water  =   0.998
                  Ionic strength (mol/kgw)  =   7.138e-03
                        Mass of water (kg)  =   9.971e-01
                  Total alkalinity (eq/kg)  =   4.902e-03
                        Total CO2 (mol/kg)  =   5.840e-03
                          Temperature (°C)  =  25.00
-                  Electrical balance (eq)  =   5.395e-13
+                  Electrical balance (eq)  =   5.148e-13
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
-                               Iterations  =  70
+                               Iterations  =  90
                                   Total H  = 1.110126e+02
                                   Total O  = 5.540996e+01
 
@@ -6416,7 +6414,7 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
    OH-             1.063e-07   9.713e-08    -6.973    -7.013    -0.039     (0)  
    H2O             5.556e+01   9.980e-01     1.745    -0.001     0.000     18.07
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -120.523  -120.522     0.001     (0)  
+   CH4             0.000e+00   0.000e+00  -122.593  -122.593     0.001     (0)  
 C(4)          5.840e-03
    HCO3-           4.704e-03   4.303e-03    -2.328    -2.366    -0.039     (0)  
    CO2             9.958e-04   9.975e-04    -3.002    -3.001     0.001     (0)  
@@ -6445,13 +6443,13 @@ Ca            2.451e-03
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    Ca[13C]O3       6.080e-08   6.090e-08    -7.216    -7.215     0.001     (0)  
    CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-H(0)          4.699e-39
-   H2              2.349e-39   2.353e-39   -38.629   -38.628     0.001     (0)  
-O(0)          1.503e-15
-   O2              7.485e-16   7.497e-16   -15.126   -15.125     0.001     (0)  
-   O[18O]          2.987e-18   2.992e-18   -17.525   -17.524     0.001     (0)  
+H(0)          1.427e-39
+   H2              7.135e-40   7.147e-40   -39.147   -39.146     0.001     (0)  
+O(0)          1.630e-14
+   O2              8.116e-15   8.129e-15   -14.091   -14.090     0.001     (0)  
+   O[18O]          3.239e-17   3.244e-17   -16.490   -16.489     0.001     (0)  
 [13C](-4)     0.000e+00
-   [13C]H4         0.000e+00   0.000e+00  -122.480  -122.479     0.001     (0)  
+   [13C]H4         0.000e+00   0.000e+00  -124.550  -124.549     0.001     (0)  
 [13C](4)      6.502e-05
    H[13C]O3-       5.244e-05   4.798e-05    -4.280    -4.319    -0.039     (0)  
    [13C]O2         1.101e-05   1.103e-05    -4.958    -4.958     0.001     (0)  
@@ -6471,7 +6469,7 @@ O(0)          1.503e-15
    H[13C]O[18O]2-   2.088e-10   1.910e-10    -9.680    -9.719    -0.039     (0)  
    [13C]O2[18O]-2   1.867e-10   1.308e-10    -9.729    -9.883    -0.155     (0)  
 [14C](-4)     0.000e+00
-   [14C]H4         0.000e+00   0.000e+00  -133.333  -133.332     0.001     (0)  
+   [14C]H4         0.000e+00   0.000e+00  -135.403  -135.402     0.001     (0)  
 [14C](4)      9.186e-16
    H[14C]O3-       7.420e-16   6.789e-16   -15.130   -15.168    -0.039     (0)  
    [14C]O2         1.544e-16   1.547e-16   -15.811   -15.811     0.001     (0)  
@@ -6499,23 +6497,23 @@ O(0)          1.503e-15
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-[18O](0)      2.993e-18
-   O[18O]          2.987e-18   2.992e-18   -17.525   -17.524     0.001     (0)  
-   [18O]2          2.980e-21   2.984e-21   -20.526   -20.525     0.001     (0)  
+[18O](0)      3.245e-17
+   O[18O]          3.239e-17   3.244e-17   -16.490   -16.489     0.001     (0)  
+   [18O]2          3.231e-20   3.236e-20   -19.491   -19.490     0.001     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
   [13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
-  [13C]H4(g)     -119.62   -122.48   -2.86  [13C]H4
+  [13C]H4(g)     -121.69   -124.55   -2.86  [13C]H4
   [13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
   [13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
   [14C][18O]2(g)  -19.71    -21.21   -1.50  [14C][18O]2
-  [14C]H4(g)     -130.47   -133.33   -2.86  [14C]H4
+  [14C]H4(g)     -132.54   -135.40   -2.86  [14C]H4
   [14C]O2(g)      -14.34    -15.81   -1.47  [14C]O2
   [14C]O[18O](g)  -16.72    -18.51   -1.79  [14C]O[18O]
-  [18O]2(g)       -18.23    -20.53   -2.29  [18O]2
+  [18O]2(g)       -17.20    -19.49   -2.29  [18O]2
   C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
   Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
   Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
@@ -6529,14 +6527,14 @@ O(0)          1.503e-15
   CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
   CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
   Calcite          -0.01     -8.49   -8.48  CaCO3
-  CH4(g)         -117.66   -120.52   -2.86  CH4
+  CH4(g)         -119.73   -122.59   -2.86  CH4
   CO2(g)           -1.53     -3.00   -1.47  CO2
   CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-  H2(g)           -35.48    -38.63   -3.15  H2
+  H2(g)           -36.00    -39.15   -3.15  H2
   H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
   H2O(g)           -1.51     -0.00    1.51  H2O
-  O2(g)           -12.23    -15.13   -2.89  O2
-  O[18O](g)       -14.93    -17.83   -2.89  O[18O]
+  O2(g)           -11.20    -14.09   -2.89  O2
+  O[18O](g)       -13.90    -16.79   -2.89  O[18O]
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -6643,12 +6641,12 @@ Calcite                                     5.00e-04
 
 Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
 Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
-Alpha 18O O2(aq)/H2O(l)                           1   -2.2877e-09             0
+Alpha 18O O2(aq)/H2O(l)                           1   -2.2432e-09             0
 Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1    -4.996e-12             0
+Alpha 18O HCO3-/H2O(l)                            1   -5.6621e-12             0
 Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
 Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1   -1.7185e-09             0
+Alpha 18O CO3-2/H2O(l)                            1   -1.6857e-09             0
 Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
 Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
 Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
@@ -6668,16 +6666,16 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.989      Charge balance
-                                       pe  =  10.739      Adjusted to redox equilibrium
+                                       pe  =  10.947      Adjusted to redox equilibrium
                         Activity of water  =   0.998
                  Ionic strength (mol/kgw)  =   7.138e-03
                        Mass of water (kg)  =   9.971e-01
                  Total alkalinity (eq/kg)  =   4.902e-03
                        Total CO2 (mol/kg)  =   5.840e-03
                          Temperature (°C)  =  25.00
-                  Electrical balance (eq)  =   5.395e-13
+                  Electrical balance (eq)  =   5.148e-13
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
-                               Iterations  =  74
+                               Iterations  =  96
                                   Total H  = 1.110126e+02
                                   Total O  = 5.540996e+01
 
@@ -6690,7 +6688,7 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
    OH-             1.063e-07   9.713e-08    -6.973    -7.013    -0.039     (0)  
    H2O             5.556e+01   9.980e-01     1.745    -0.001     0.000     18.07
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -120.427  -120.426     0.001     (0)  
+   CH4             0.000e+00   0.000e+00  -122.090  -122.089     0.001     (0)  
 C(4)          5.840e-03
    HCO3-           4.704e-03   4.303e-03    -2.328    -2.366    -0.039     (0)  
    CO2             9.958e-04   9.975e-04    -3.002    -3.001     0.001     (0)  
@@ -6719,13 +6717,13 @@ Ca            2.451e-03
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    Ca[13C]O3       6.081e-08   6.091e-08    -7.216    -7.215     0.001     (0)  
    CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-H(0)          4.967e-39
-   H2              2.483e-39   2.488e-39   -38.605   -38.604     0.001     (0)  
-O(0)          1.345e-15
-   O2              6.699e-16   6.710e-16   -15.174   -15.173     0.001     (0)  
-   O[18O]          2.673e-18   2.677e-18   -17.573   -17.572     0.001     (0)  
+H(0)          1.907e-39
+   H2              9.535e-40   9.551e-40   -39.021   -39.020     0.001     (0)  
+O(0)          9.125e-15
+   O2              4.544e-15   4.552e-15   -14.343   -14.342     0.001     (0)  
+   O[18O]          1.813e-17   1.816e-17   -16.742   -16.741     0.001     (0)  
 [13C](-4)     0.000e+00
-   [13C]H4         0.000e+00   0.000e+00  -122.383  -122.382     0.001     (0)  
+   [13C]H4         0.000e+00   0.000e+00  -124.046  -124.045     0.001     (0)  
 [13C](4)      6.503e-05
    H[13C]O3-       5.245e-05   4.799e-05    -4.280    -4.319    -0.039     (0)  
    [13C]O2         1.101e-05   1.103e-05    -4.958    -4.958     0.001     (0)  
@@ -6745,7 +6743,7 @@ O(0)          1.345e-15
    H[13C]O[18O]2-   2.088e-10   1.910e-10    -9.680    -9.719    -0.039     (0)  
    [13C]O2[18O]-2   1.867e-10   1.308e-10    -9.729    -9.883    -0.155     (0)  
 [14C](-4)     0.000e+00
-   [14C]H4         0.000e+00   0.000e+00  -133.272  -133.271     0.001     (0)  
+   [14C]H4         0.000e+00   0.000e+00  -134.935  -134.934     0.001     (0)  
 [14C](4)      8.462e-16
    H[14C]O3-       6.836e-16   6.254e-16   -15.165   -15.204    -0.039     (0)  
    [14C]O2         1.422e-16   1.425e-16   -15.847   -15.846     0.001     (0)  
@@ -6773,23 +6771,23 @@ O(0)          1.345e-15
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-[18O](0)      2.678e-18
-   O[18O]          2.673e-18   2.677e-18   -17.573   -17.572     0.001     (0)  
-   [18O]2          2.667e-21   2.671e-21   -20.574   -20.573     0.001     (0)  
+[18O](0)      1.817e-17
+   O[18O]          1.813e-17   1.816e-17   -16.742   -16.741     0.001     (0)  
+   [18O]2          1.809e-20   1.812e-20   -19.743   -19.742     0.001     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
   [13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
-  [13C]H4(g)     -119.52   -122.38   -2.86  [13C]H4
+  [13C]H4(g)     -121.19   -124.05   -2.86  [13C]H4
   [13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
   [13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
   [14C][18O]2(g)  -19.74    -21.25   -1.50  [14C][18O]2
-  [14C]H4(g)     -130.41   -133.27   -2.86  [14C]H4
+  [14C]H4(g)     -132.07   -134.93   -2.86  [14C]H4
   [14C]O2(g)      -14.38    -15.85   -1.47  [14C]O2
   [14C]O[18O](g)  -16.76    -18.55   -1.79  [14C]O[18O]
-  [18O]2(g)       -18.28    -20.57   -2.29  [18O]2
+  [18O]2(g)       -17.45    -19.74   -2.29  [18O]2
   C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
   Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
   Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
@@ -6803,14 +6801,14 @@ O(0)          1.345e-15
   CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
   CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
   Calcite          -0.01     -8.49   -8.48  CaCO3
-  CH4(g)         -117.57   -120.43   -2.86  CH4
+  CH4(g)         -119.23   -122.09   -2.86  CH4
   CO2(g)           -1.53     -3.00   -1.47  CO2
   CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-  H2(g)           -35.45    -38.60   -3.15  H2
+  H2(g)           -35.87    -39.02   -3.15  H2
   H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
   H2O(g)           -1.51     -0.00    1.51  H2O
-  O2(g)           -12.28    -15.17   -2.89  O2
-  O[18O](g)       -14.98    -17.87   -2.89  O[18O]
+  O2(g)           -11.45    -14.34   -2.89  O2
+  O[18O](g)       -14.15    -17.04   -2.89  O[18O]
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -6895,6 +6893,7 @@ Calcite                                     5.00e-04
      R(18O) H2O(l)       	 1.99519e-03	        -4.9943  permil    
      R(18O) OH-          	 1.92122e-03	        -41.881  permil    
      R(18O) H3O+         	 2.04132e-03	         18.014  permil    
+     R(18O) O2(aq)       	 1.99519e-03	        -4.9943  permil    
      R(13C) CO2(aq)      	 1.10583e-02	        -10.907  permil    
      R(14C) CO2(aq)      	 1.31587e-13	          11.19  pmc       
      R(18O) CO2(aq)      	 2.07915e-03	          36.88  permil    
@@ -6904,8 +6903,6 @@ Calcite                                     5.00e-04
      R(18O) CO3-2        	 1.99519e-03	        -4.9943  permil    
      R(13C) CO3-2        	 1.11385e-02	        -3.7334  permil    
      R(14C) CO3-2        	 1.33503e-13	         11.353  pmc       
-     R(13C) CH4(aq)      	 1.10583e-02	        -10.907  permil    
-     R(14C) CH4(aq)      	 1.31587e-13	          11.19  pmc       
      R(18O) Calcite      	 2.05263e-03	         23.652  permil    
      R(13C) Calcite      	 1.11766e-02	        -0.3255  permil    
      R(14C) Calcite      	 1.34417e-13	         11.431  pmc       
@@ -6918,15 +6915,14 @@ Calcite                                     5.00e-04
 
 Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
 Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
+Alpha 18O O2(aq)/H2O(l)                           1   -2.2448e-09             0
 Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1   -3.6637e-12             0
+Alpha 18O HCO3-/H2O(l)                            1   -2.7756e-12             0
 Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
 Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1   -1.5808e-09             0
+Alpha 18O CO3-2/H2O(l)                            1   -1.4787e-09             0
 Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
 Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
-Alpha 13C CH4(aq)/CO2(aq)                         1   -1.0325e-11             0
-Alpha 14C CH4(aq)/CO2(aq)                         1   -6.1062e-12             0
 Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
 Alpha 13C Calcite/CO2(aq)                    1.0107        10.641        10.641
 Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
@@ -6944,16 +6940,16 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.989      Charge balance
-                                       pe  =  -1.504      Adjusted to redox equilibrium
+                                       pe  =  10.920      Adjusted to redox equilibrium
                         Activity of water  =   0.998
                  Ionic strength (mol/kgw)  =   7.138e-03
                        Mass of water (kg)  =   9.971e-01
                  Total alkalinity (eq/kg)  =   4.902e-03
                        Total CO2 (mol/kg)  =   5.840e-03
                          Temperature (°C)  =  25.00
-                  Electrical balance (eq)  =   5.396e-13
+                  Electrical balance (eq)  =   5.148e-13
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
-                               Iterations  =  77
+                               Iterations  =  71
                                   Total H  = 1.110126e+02
                                   Total O  = 5.540996e+01
 
@@ -6965,8 +6961,8 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
    H3O+            1.111e-07   1.027e-07    -6.954    -6.989    -0.034      0.00
    OH-             1.063e-07   9.713e-08    -6.973    -7.013    -0.039     (0)  
    H2O             5.556e+01   9.980e-01     1.745    -0.001     0.000     18.07
-C(-4)         3.301e-23
-   CH4             3.301e-23   3.306e-23   -22.481   -22.481     0.001     (0)  
+C(-4)         0.000e+00
+   CH4             0.000e+00   0.000e+00  -121.874  -121.873     0.001     (0)  
 C(4)          5.840e-03
    HCO3-           4.704e-03   4.303e-03    -2.328    -2.366    -0.039     (0)  
    CO2             9.958e-04   9.974e-04    -3.002    -3.001     0.001     (0)  
@@ -6995,13 +6991,13 @@ Ca            2.451e-03
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    Ca[13C]O3       6.082e-08   6.092e-08    -7.216    -7.215     0.001     (0)  
    CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-H(0)          1.522e-14
-   H2              7.610e-15   7.622e-15   -14.119   -14.118     0.001     (0)  
-O(0)          0.000e+00
-   O2              0.000e+00   0.000e+00   -64.147   -64.146     0.001     (0)  
-   O[18O]          0.000e+00   0.000e+00   -66.546   -66.545     0.001     (0)  
-[13C](-4)     3.650e-25
-   [13C]H4         3.650e-25   3.656e-25   -24.438   -24.437     0.001     (0)  
+H(0)          2.160e-39
+   H2              1.080e-39   1.082e-39   -38.967   -38.966     0.001     (0)  
+O(0)          7.116e-15
+   O2              3.544e-15   3.549e-15   -14.451   -14.450     0.001     (0)  
+   O[18O]          1.414e-17   1.416e-17   -16.850   -16.849     0.001     (0)  
+[13C](-4)     0.000e+00
+   [13C]H4         0.000e+00   0.000e+00  -123.830  -123.829     0.001     (0)  
 [13C](4)      6.505e-05
    H[13C]O3-       5.247e-05   4.800e-05    -4.280    -4.319    -0.039     (0)  
    [13C]O2         1.101e-05   1.103e-05    -4.958    -4.957     0.001     (0)  
@@ -7020,8 +7016,8 @@ O(0)          0.000e+00
    H[13C][18O]2O-   2.089e-10   1.911e-10    -9.680    -9.719    -0.039     (0)  
    H[13C]O[18O]2-   2.089e-10   1.911e-10    -9.680    -9.719    -0.039     (0)  
    [13C]O2[18O]-2   1.868e-10   1.308e-10    -9.729    -9.883    -0.155     (0)  
-[14C](-4)     4.343e-36
-   [14C]H4         4.343e-36   4.350e-36   -35.362   -35.361     0.001     (0)  
+[14C](-4)     0.000e+00
+   [14C]H4         0.000e+00   0.000e+00  -134.754  -134.754     0.001     (0)  
 [14C](4)      7.796e-16
    H[14C]O3-       6.297e-16   5.761e-16   -15.201   -15.239    -0.039     (0)  
    [14C]O2         1.310e-16   1.313e-16   -15.883   -15.882     0.001     (0)  
@@ -7049,23 +7045,23 @@ O(0)          0.000e+00
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-[18O](0)      0.000e+00
-   O[18O]          0.000e+00   0.000e+00   -66.546   -66.545     0.001     (0)  
-   [18O]2          0.000e+00   0.000e+00   -69.547   -69.546     0.001     (0)  
+[18O](0)      1.417e-17
+   O[18O]          1.414e-17   1.416e-17   -16.850   -16.849     0.001     (0)  
+   [18O]2          1.411e-20   1.413e-20   -19.851   -19.850     0.001     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
   [13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
-  [13C]H4(g)      -21.58    -24.44   -2.86  [13C]H4
+  [13C]H4(g)     -120.97   -123.83   -2.86  [13C]H4
   [13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
   [13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
   [14C][18O]2(g)  -19.78    -21.28   -1.50  [14C][18O]2
-  [14C]H4(g)      -32.50    -35.36   -2.86  [14C]H4
+  [14C]H4(g)     -131.89   -134.75   -2.86  [14C]H4
   [14C]O2(g)      -14.41    -15.88   -1.47  [14C]O2
   [14C]O[18O](g)  -16.79    -18.58   -1.79  [14C]O[18O]
-  [18O]2(g)       -67.26    -69.55   -2.29  [18O]2
+  [18O]2(g)       -17.56    -19.85   -2.29  [18O]2
   C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
   Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
   Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
@@ -7079,14 +7075,14 @@ O(0)          0.000e+00
   CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
   CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
   Calcite          -0.01     -8.49   -8.48  CaCO3
-  CH4(g)          -19.62    -22.48   -2.86  CH4
+  CH4(g)         -119.01   -121.87   -2.86  CH4
   CO2(g)           -1.53     -3.00   -1.47  CO2
   CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-  H2(g)           -10.97    -14.12   -3.15  H2
+  H2(g)           -35.82    -38.97   -3.15  H2
   H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
   H2O(g)           -1.51     -0.00    1.51  H2O
-  O2(g)           -61.25    -64.15   -2.89  O2
-  O[18O](g)       -63.95    -66.85   -2.89  O[18O]
+  O2(g)           -11.56    -14.45   -2.89  O2
+  O[18O](g)       -14.26    -17.15   -2.89  O[18O]
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -7171,6 +7167,7 @@ Calcite                                     5.00e-04
      R(18O) H2O(l)       	 1.99519e-03	        -4.9941  permil    
      R(18O) OH-          	 1.92122e-03	        -41.881  permil    
      R(18O) H3O+         	 2.04132e-03	         18.014  permil    
+     R(18O) O2(aq)       	 1.99519e-03	        -4.9941  permil    
      R(13C) CO2(aq)      	 1.10603e-02	         -10.72  permil    
      R(14C) CO2(aq)      	 1.21222e-13	         10.309  pmc       
      R(18O) CO2(aq)      	 2.07915e-03	          36.88  permil    
@@ -7180,8 +7177,6 @@ Calcite                                     5.00e-04
      R(18O) CO3-2        	 1.99519e-03	        -4.9941  permil    
      R(13C) CO3-2        	 1.11406e-02	        -3.5458  permil    
      R(14C) CO3-2        	 1.22986e-13	         10.459  pmc       
-     R(13C) CH4(aq)      	 1.10603e-02	         -10.72  permil    
-     R(14C) CH4(aq)      	 1.21222e-13	         10.309  pmc       
      R(18O) Calcite      	 2.05263e-03	         23.652  permil    
      R(13C) Calcite      	 1.11787e-02	       -0.13726  permil    
      R(14C) Calcite      	 1.23829e-13	         10.531  pmc       
@@ -7194,15 +7189,14 @@ Calcite                                     5.00e-04
 
 Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
 Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
+Alpha 18O O2(aq)/H2O(l)                           1   -2.2806e-09             0
 Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1   -2.7756e-12             0
+Alpha 18O HCO3-/H2O(l)                            1   -2.4425e-12             0
 Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
 Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1   -1.6409e-09             0
+Alpha 18O CO3-2/H2O(l)                            1   -1.7437e-09             0
 Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
 Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
-Alpha 13C CH4(aq)/CO2(aq)                         1   -1.1102e-11             0
-Alpha 14C CH4(aq)/CO2(aq)                         1   -1.3545e-11             0
 Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
 Alpha 13C Calcite/CO2(aq)                    1.0107        10.641        10.641
 Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
@@ -7220,16 +7214,16 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.989      Charge balance
-                                       pe  =  -1.474      Adjusted to redox equilibrium
+                                       pe  =  10.693      Adjusted to redox equilibrium
                         Activity of water  =   0.998
                  Ionic strength (mol/kgw)  =   7.138e-03
                        Mass of water (kg)  =   9.971e-01
                  Total alkalinity (eq/kg)  =   4.902e-03
                        Total CO2 (mol/kg)  =   5.840e-03
                          Temperature (°C)  =  25.00
-                  Electrical balance (eq)  =   5.396e-13
+                  Electrical balance (eq)  =   5.148e-13
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
-                               Iterations  = 100
+                               Iterations  =  52
                                   Total H  = 1.110126e+02
                                   Total O  = 5.540996e+01
 
@@ -7241,8 +7235,8 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
    H3O+            1.111e-07   1.027e-07    -6.954    -6.989    -0.034      0.00
    OH-             1.063e-07   9.713e-08    -6.973    -7.013    -0.039     (0)  
    H2O             5.556e+01   9.980e-01     1.745    -0.001     0.000     18.07
-C(-4)         1.896e-23
-   CH4             1.896e-23   1.899e-23   -22.722   -22.721     0.001     (0)  
+C(-4)         0.000e+00
+   CH4             0.000e+00   0.000e+00  -120.057  -120.056     0.001     (0)  
 C(4)          5.840e-03
    HCO3-           4.704e-03   4.303e-03    -2.328    -2.366    -0.039     (0)  
    CO2             9.958e-04   9.974e-04    -3.002    -3.001     0.001     (0)  
@@ -7271,13 +7265,13 @@ Ca            2.451e-03
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    Ca[13C]O3       6.083e-08   6.093e-08    -7.216    -7.215     0.001     (0)  
    CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-H(0)          1.325e-14
-   H2              6.625e-15   6.636e-15   -14.179   -14.178     0.001     (0)  
-O(0)          0.000e+00
-   O2              0.000e+00   0.000e+00   -64.026   -64.026     0.001     (0)  
-   O[18O]          0.000e+00   0.000e+00   -66.425   -66.425     0.001     (0)  
-[13C](-4)     2.097e-25
-   [13C]H4         2.097e-25   2.101e-25   -24.678   -24.678     0.001     (0)  
+H(0)          6.146e-39
+   H2              3.073e-39   3.078e-39   -38.512   -38.512     0.001     (0)  
+O(0)          8.785e-16
+   O2              4.375e-16   4.382e-16   -15.359   -15.358     0.001     (0)  
+   O[18O]          1.746e-18   1.749e-18   -17.758   -17.757     0.001     (0)  
+[13C](-4)     0.000e+00
+   [13C]H4         0.000e+00   0.000e+00  -122.013  -122.012     0.001     (0)  
 [13C](4)      6.506e-05
    H[13C]O3-       5.248e-05   4.801e-05    -4.280    -4.319    -0.039     (0)  
    [13C]O2         1.101e-05   1.103e-05    -4.958    -4.957     0.001     (0)  
@@ -7296,8 +7290,8 @@ O(0)          0.000e+00
    H[13C][18O]2O-   2.089e-10   1.911e-10    -9.680    -9.719    -0.039     (0)  
    H[13C]O[18O]2-   2.089e-10   1.911e-10    -9.680    -9.719    -0.039     (0)  
    [13C]O2[18O]-2   1.868e-10   1.309e-10    -9.729    -9.883    -0.155     (0)  
-[14C](-4)     2.299e-36
-   [14C]H4         2.299e-36   2.303e-36   -35.639   -35.638     0.001     (0)  
+[14C](-4)     0.000e+00
+   [14C]H4         0.000e+00   0.000e+00  -132.973  -132.972     0.001     (0)  
 [14C](4)      7.182e-16
    H[14C]O3-       5.801e-16   5.307e-16   -15.236   -15.275    -0.039     (0)  
    [14C]O2         1.207e-16   1.209e-16   -15.918   -15.918     0.001     (0)  
@@ -7325,23 +7319,23 @@ O(0)          0.000e+00
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-[18O](0)      0.000e+00
-   O[18O]          0.000e+00   0.000e+00   -66.425   -66.425     0.001     (0)  
-   [18O]2          0.000e+00   0.000e+00   -69.426   -69.426     0.001     (0)  
+[18O](0)      1.749e-18
+   O[18O]          1.746e-18   1.749e-18   -17.758   -17.757     0.001     (0)  
+   [18O]2          1.742e-21   1.744e-21   -20.759   -20.758     0.001     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
   [13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
-  [13C]H4(g)      -21.82    -24.68   -2.86  [13C]H4
+  [13C]H4(g)     -119.15   -122.01   -2.86  [13C]H4
   [13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
   [13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
   [14C][18O]2(g)  -19.81    -21.32   -1.50  [14C][18O]2
-  [14C]H4(g)      -32.78    -35.64   -2.86  [14C]H4
+  [14C]H4(g)     -130.11   -132.97   -2.86  [14C]H4
   [14C]O2(g)      -14.45    -15.92   -1.47  [14C]O2
   [14C]O[18O](g)  -16.83    -18.62   -1.79  [14C]O[18O]
-  [18O]2(g)       -67.14    -69.43   -2.29  [18O]2
+  [18O]2(g)       -18.47    -20.76   -2.29  [18O]2
   C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
   Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
   Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
@@ -7355,14 +7349,14 @@ O(0)          0.000e+00
   CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
   CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
   Calcite          -0.01     -8.49   -8.48  CaCO3
-  CH4(g)          -19.86    -22.72   -2.86  CH4
+  CH4(g)         -117.20   -120.06   -2.86  CH4
   CO2(g)           -1.53     -3.00   -1.47  CO2
   CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-  H2(g)           -11.03    -14.18   -3.15  H2
+  H2(g)           -35.36    -38.51   -3.15  H2
   H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
   H2O(g)           -1.51     -0.00    1.51  H2O
-  O2(g)           -61.13    -64.03   -2.89  O2
-  O[18O](g)       -63.83    -66.73   -2.89  O[18O]
+  O2(g)           -12.47    -15.36   -2.89  O2
+  O[18O](g)       -15.17    -18.06   -2.89  O[18O]
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -7471,14 +7465,14 @@ Calcite                                     5.00e-04
 Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
 Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
 Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1   -1.7764e-12             0
+Alpha 18O HCO3-/H2O(l)                            1   -3.8858e-12             0
 Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
 Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1   -1.6317e-09             0
+Alpha 18O CO3-2/H2O(l)                            1   -1.5967e-09             0
 Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
 Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
-Alpha 13C CH4(aq)/CO2(aq)                         1    1.3101e-11             0
-Alpha 14C CH4(aq)/CO2(aq)                         1   -5.5511e-12             0
+Alpha 13C CH4(aq)/CO2(aq)                         1   -7.3275e-12             0
+Alpha 14C CH4(aq)/CO2(aq)                         1    1.1102e-12             0
 Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
 Alpha 13C Calcite/CO2(aq)                    1.0107        10.641        10.641
 Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
@@ -7496,16 +7490,16 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.989      Charge balance
-                                       pe  =  -1.842      Adjusted to redox equilibrium
+                                       pe  =  -1.792      Adjusted to redox equilibrium
                         Activity of water  =   0.998
                  Ionic strength (mol/kgw)  =   7.138e-03
                        Mass of water (kg)  =   9.971e-01
                  Total alkalinity (eq/kg)  =   4.902e-03
                        Total CO2 (mol/kg)  =   5.840e-03
                          Temperature (°C)  =  25.00
-                  Electrical balance (eq)  =   5.396e-13
+                  Electrical balance (eq)  =   5.148e-13
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
-                               Iterations  =  79
+                               Iterations  =  77
                                   Total H  = 1.110126e+02
                                   Total O  = 5.540996e+01
 
@@ -7517,8 +7511,8 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
    H3O+            1.111e-07   1.027e-07    -6.954    -6.989    -0.034      0.00
    OH-             1.063e-07   9.713e-08    -6.973    -7.013    -0.039     (0)  
    H2O             5.556e+01   9.980e-01     1.745    -0.001     0.000     18.07
-C(-4)         1.673e-20
-   CH4             1.673e-20   1.676e-20   -19.777   -19.776     0.001     (0)  
+C(-4)         6.672e-21
+   CH4             6.672e-21   6.683e-21   -20.176   -20.175     0.001     (0)  
 C(4)          5.840e-03
    HCO3-           4.704e-03   4.303e-03    -2.328    -2.366    -0.039     (0)  
    CO2             9.958e-04   9.974e-04    -3.002    -3.001     0.001     (0)  
@@ -7547,13 +7541,13 @@ Ca            2.451e-03
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    Ca[13C]O3       6.084e-08   6.094e-08    -7.216    -7.215     0.001     (0)  
    CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-H(0)          7.222e-14
-   H2              3.611e-14   3.617e-14   -13.442   -13.442     0.001     (0)  
+H(0)          5.739e-14
+   H2              2.869e-14   2.874e-14   -13.542   -13.541     0.001     (0)  
 O(0)          0.000e+00
-   O2              0.000e+00   0.000e+00   -65.499   -65.498     0.001     (0)  
-   O[18O]          0.000e+00   0.000e+00   -67.898   -67.897     0.001     (0)  
-[13C](-4)     1.851e-22
-   [13C]H4         1.851e-22   1.854e-22   -21.733   -21.732     0.001     (0)  
+   O2              0.000e+00   0.000e+00   -65.299   -65.299     0.001     (0)  
+   O[18O]          0.000e+00   0.000e+00   -67.698   -67.698     0.001     (0)  
+[13C](-4)     7.380e-23
+   [13C]H4         7.380e-23   7.393e-23   -22.132   -22.131     0.001     (0)  
 [13C](4)      6.507e-05
    H[13C]O3-       5.248e-05   4.802e-05    -4.280    -4.319    -0.039     (0)  
    [13C]O2         1.102e-05   1.103e-05    -4.958    -4.957     0.001     (0)  
@@ -7572,8 +7566,8 @@ O(0)          0.000e+00
    H[13C][18O]2O-   2.089e-10   1.911e-10    -9.680    -9.719    -0.039     (0)  
    H[13C]O[18O]2-   2.089e-10   1.911e-10    -9.680    -9.719    -0.039     (0)  
    [13C]O2[18O]-2   1.868e-10   1.309e-10    -9.729    -9.883    -0.155     (0)  
-[14C](-4)     1.868e-33
-   [14C]H4         1.868e-33   1.871e-33   -32.729   -32.728     0.001     (0)  
+[14C](-4)     7.451e-34
+   [14C]H4         7.451e-34   7.463e-34   -33.128   -33.127     0.001     (0)  
 [14C](4)      6.616e-16
    H[14C]O3-       5.344e-16   4.889e-16   -15.272   -15.311    -0.039     (0)  
    [14C]O2         1.112e-16   1.114e-16   -15.954   -15.953     0.001     (0)  
@@ -7602,22 +7596,22 @@ O(0)          0.000e+00
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
 [18O](0)      0.000e+00
-   O[18O]          0.000e+00   0.000e+00   -67.898   -67.897     0.001     (0)  
-   [18O]2          0.000e+00   0.000e+00   -70.899   -70.898     0.001     (0)  
+   O[18O]          0.000e+00   0.000e+00   -67.698   -67.698     0.001     (0)  
+   [18O]2          0.000e+00   0.000e+00   -70.700   -70.699     0.001     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
   [13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
-  [13C]H4(g)      -18.87    -21.73   -2.86  [13C]H4
+  [13C]H4(g)      -19.27    -22.13   -2.86  [13C]H4
   [13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
   [13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
   [14C][18O]2(g)  -19.85    -21.35   -1.50  [14C][18O]2
-  [14C]H4(g)      -29.87    -32.73   -2.86  [14C]H4
+  [14C]H4(g)      -30.27    -33.13   -2.86  [14C]H4
   [14C]O2(g)      -14.48    -15.95   -1.47  [14C]O2
   [14C]O[18O](g)  -16.87    -18.65   -1.79  [14C]O[18O]
-  [18O]2(g)       -68.61    -70.90   -2.29  [18O]2
+  [18O]2(g)       -68.41    -70.70   -2.29  [18O]2
   C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
   Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
   Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
@@ -7631,14 +7625,14 @@ O(0)          0.000e+00
   CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
   CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
   Calcite          -0.01     -8.49   -8.48  CaCO3
-  CH4(g)          -16.92    -19.78   -2.86  CH4
+  CH4(g)          -17.32    -20.18   -2.86  CH4
   CO2(g)           -1.53     -3.00   -1.47  CO2
   CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-  H2(g)           -10.29    -13.44   -3.15  H2
+  H2(g)           -10.39    -13.54   -3.15  H2
   H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
   H2O(g)           -1.51     -0.00    1.51  H2O
-  O2(g)           -62.61    -65.50   -2.89  O2
-  O[18O](g)       -65.31    -68.20   -2.89  O[18O]
+  O2(g)           -62.41    -65.30   -2.89  O2
+  O[18O](g)       -65.11    -68.00   -2.89  O[18O]
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -7747,14 +7741,14 @@ Calcite                                     5.00e-04
 Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
 Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
 Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1   -2.5535e-12             0
+Alpha 18O HCO3-/H2O(l)                            1   -3.6637e-12             0
 Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
 Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1    -1.512e-09             0
+Alpha 18O CO3-2/H2O(l)                            1   -1.6763e-09             0
 Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
 Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
-Alpha 13C CH4(aq)/CO2(aq)                         1      9.77e-12             0
-Alpha 14C CH4(aq)/CO2(aq)                         1    3.7748e-12             0
+Alpha 13C CH4(aq)/CO2(aq)                         1    1.1324e-11             0
+Alpha 14C CH4(aq)/CO2(aq)                         1    6.8834e-12             0
 Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
 Alpha 13C Calcite/CO2(aq)                    1.0107        10.641        10.641
 Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
@@ -7772,16 +7766,16 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.989      Charge balance
-                                       pe  =  -1.823      Adjusted to redox equilibrium
+                                       pe  =  -1.820      Adjusted to redox equilibrium
                         Activity of water  =   0.998
                  Ionic strength (mol/kgw)  =   7.138e-03
                        Mass of water (kg)  =   9.971e-01
                  Total alkalinity (eq/kg)  =   4.902e-03
                        Total CO2 (mol/kg)  =   5.840e-03
                          Temperature (°C)  =  25.00
-                  Electrical balance (eq)  =   5.395e-13
+                  Electrical balance (eq)  =   5.148e-13
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
-                               Iterations  =  84
+                               Iterations  =  72
                                   Total H  = 1.110126e+02
                                   Total O  = 5.540996e+01
 
@@ -7793,8 +7787,8 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
    H3O+            1.111e-07   1.027e-07    -6.954    -6.989    -0.034      0.00
    OH-             1.063e-07   9.713e-08    -6.973    -7.013    -0.039     (0)  
    H2O             5.556e+01   9.980e-01     1.745    -0.001     0.000     18.07
-C(-4)         1.175e-20
-   CH4             1.175e-20   1.177e-20   -19.930   -19.929     0.001     (0)  
+C(-4)         1.126e-20
+   CH4             1.126e-20   1.128e-20   -19.948   -19.948     0.001     (0)  
 C(4)          5.840e-03
    HCO3-           4.704e-03   4.303e-03    -2.328    -2.366    -0.039     (0)  
    CO2             9.958e-04   9.974e-04    -3.002    -3.001     0.001     (0)  
@@ -7823,13 +7817,13 @@ Ca            2.451e-03
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    Ca[13C]O3       6.085e-08   6.095e-08    -7.216    -7.215     0.001     (0)  
    CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-H(0)          6.611e-14
-   H2              3.305e-14   3.311e-14   -13.481   -13.480     0.001     (0)  
+H(0)          6.542e-14
+   H2              3.271e-14   3.276e-14   -13.485   -13.485     0.001     (0)  
 O(0)          0.000e+00
-   O2              0.000e+00   0.000e+00   -65.422   -65.422     0.001     (0)  
-   O[18O]          0.000e+00   0.000e+00   -67.821   -67.821     0.001     (0)  
-[13C](-4)     1.300e-22
-   [13C]H4         1.300e-22   1.302e-22   -21.886   -21.885     0.001     (0)  
+   O2              0.000e+00   0.000e+00   -65.413   -65.412     0.001     (0)  
+   O[18O]          0.000e+00   0.000e+00   -67.812   -67.811     0.001     (0)  
+[13C](-4)     1.246e-22
+   [13C]H4         1.246e-22   1.248e-22   -21.904   -21.904     0.001     (0)  
 [13C](4)      6.508e-05
    H[13C]O3-       5.249e-05   4.802e-05    -4.280    -4.319    -0.039     (0)  
    [13C]O2         1.102e-05   1.104e-05    -4.958    -4.957     0.001     (0)  
@@ -7848,8 +7842,8 @@ O(0)          0.000e+00
    H[13C][18O]2O-   2.090e-10   1.912e-10    -9.680    -9.719    -0.039     (0)  
    H[13C]O[18O]2-   2.090e-10   1.912e-10    -9.680    -9.719    -0.039     (0)  
    [13C]O2[18O]-2   1.869e-10   1.309e-10    -9.729    -9.883    -0.155     (0)  
-[14C](-4)     1.208e-33
-   [14C]H4         1.208e-33   1.210e-33   -32.918   -32.917     0.001     (0)  
+[14C](-4)     1.159e-33
+   [14C]H4         1.159e-33   1.161e-33   -32.936   -32.935     0.001     (0)  
 [14C](4)      6.095e-16
    H[14C]O3-       4.923e-16   4.504e-16   -15.308   -15.346    -0.039     (0)  
    [14C]O2         1.024e-16   1.026e-16   -15.990   -15.989     0.001     (0)  
@@ -7878,22 +7872,22 @@ O(0)          0.000e+00
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
 [18O](0)      0.000e+00
-   O[18O]          0.000e+00   0.000e+00   -67.821   -67.821     0.001     (0)  
-   [18O]2          0.000e+00   0.000e+00   -70.822   -70.822     0.001     (0)  
+   O[18O]          0.000e+00   0.000e+00   -67.812   -67.811     0.001     (0)  
+   [18O]2          0.000e+00   0.000e+00   -70.813   -70.813     0.001     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
   [13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
-  [13C]H4(g)      -19.03    -21.89   -2.86  [13C]H4
+  [13C]H4(g)      -19.04    -21.90   -2.86  [13C]H4
   [13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
   [13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
   [14C][18O]2(g)  -19.89    -21.39   -1.50  [14C][18O]2
-  [14C]H4(g)      -30.06    -32.92   -2.86  [14C]H4
+  [14C]H4(g)      -30.08    -32.94   -2.86  [14C]H4
   [14C]O2(g)      -14.52    -15.99   -1.47  [14C]O2
   [14C]O[18O](g)  -16.90    -18.69   -1.79  [14C]O[18O]
-  [18O]2(g)       -68.53    -70.82   -2.29  [18O]2
+  [18O]2(g)       -68.52    -70.81   -2.29  [18O]2
   C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
   Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
   Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
@@ -7907,14 +7901,14 @@ O(0)          0.000e+00
   CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
   CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
   Calcite          -0.01     -8.49   -8.48  CaCO3
-  CH4(g)          -17.07    -19.93   -2.86  CH4
+  CH4(g)          -17.09    -19.95   -2.86  CH4
   CO2(g)           -1.53     -3.00   -1.47  CO2
   CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
   H2(g)           -10.33    -13.48   -3.15  H2
   H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
   H2O(g)           -1.51     -0.00    1.51  H2O
-  O2(g)           -62.53    -65.42   -2.89  O2
-  O[18O](g)       -65.23    -68.12   -2.89  O[18O]
+  O2(g)           -62.52    -65.41   -2.89  O2
+  O[18O](g)       -65.22    -68.11   -2.89  O[18O]
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -8023,14 +8017,14 @@ Calcite                                     5.00e-04
 Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
 Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
 Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1   -5.4401e-12             0
+Alpha 18O HCO3-/H2O(l)                            1    -5.218e-12             0
 Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
 Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1   -1.5896e-09             0
+Alpha 18O CO3-2/H2O(l)                            1   -1.6155e-09             0
 Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
 Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
-Alpha 13C CH4(aq)/CO2(aq)                         1   -1.2212e-12             0
-Alpha 14C CH4(aq)/CO2(aq)                         1    8.8818e-13             0
+Alpha 13C CH4(aq)/CO2(aq)                         1    6.2172e-12             0
+Alpha 14C CH4(aq)/CO2(aq)                         1   -1.2212e-11             0
 Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
 Alpha 13C Calcite/CO2(aq)                    1.0107        10.641        10.641
 Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
@@ -8048,16 +8042,16 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.989      Charge balance
-                                       pe  =  -1.807      Adjusted to redox equilibrium
+                                       pe  =  -1.753      Adjusted to redox equilibrium
                         Activity of water  =   0.998
                  Ionic strength (mol/kgw)  =   7.138e-03
                        Mass of water (kg)  =   9.971e-01
                  Total alkalinity (eq/kg)  =   4.902e-03
                        Total CO2 (mol/kg)  =   5.840e-03
                          Temperature (°C)  =  25.00
-                  Electrical balance (eq)  =   5.395e-13
+                  Electrical balance (eq)  =   5.148e-13
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
-                               Iterations  =  67 (168 overall)
+                               Iterations  = 129 (230 overall)
                                   Total H  = 1.110126e+02
                                   Total O  = 5.540996e+01
 
@@ -8069,8 +8063,8 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
    H3O+            1.111e-07   1.027e-07    -6.954    -6.989    -0.034      0.00
    OH-             1.063e-07   9.713e-08    -6.973    -7.013    -0.039     (0)  
    H2O             5.556e+01   9.980e-01     1.745    -0.001     0.000     18.07
-C(-4)         8.738e-21
-   CH4             8.738e-21   8.753e-21   -20.059   -20.058     0.001     (0)  
+C(-4)         3.236e-21
+   CH4             3.236e-21   3.242e-21   -20.490   -20.489     0.001     (0)  
 C(4)          5.840e-03
    HCO3-           4.704e-03   4.303e-03    -2.328    -2.366    -0.039     (0)  
    CO2             9.958e-04   9.974e-04    -3.002    -3.001     0.001     (0)  
@@ -8099,13 +8093,13 @@ Ca            2.451e-03
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    Ca[13C]O3       6.086e-08   6.096e-08    -7.216    -7.215     0.001     (0)  
    CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-H(0)          6.139e-14
-   H2              3.070e-14   3.075e-14   -13.513   -13.512     0.001     (0)  
+H(0)          4.789e-14
+   H2              2.395e-14   2.399e-14   -13.621   -13.620     0.001     (0)  
 O(0)          0.000e+00
-   O2              0.000e+00   0.000e+00   -65.358   -65.357     0.001     (0)  
-   O[18O]          0.000e+00   0.000e+00   -67.757   -67.756     0.001     (0)  
-[13C](-4)     9.670e-23
-   [13C]H4         9.670e-23   9.686e-23   -22.015   -22.014     0.001     (0)  
+   O2              0.000e+00   0.000e+00   -65.142   -65.142     0.001     (0)  
+   O[18O]          0.000e+00   0.000e+00   -67.541   -67.541     0.001     (0)  
+[13C](-4)     3.581e-23
+   [13C]H4         3.581e-23   3.587e-23   -22.446   -22.445     0.001     (0)  
 [13C](4)      6.509e-05
    H[13C]O3-       5.250e-05   4.803e-05    -4.280    -4.318    -0.039     (0)  
    [13C]O2         1.102e-05   1.104e-05    -4.958    -4.957     0.001     (0)  
@@ -8124,8 +8118,8 @@ O(0)          0.000e+00
    H[13C][18O]2O-   2.090e-10   1.912e-10    -9.680    -9.719    -0.039     (0)  
    H[13C]O[18O]2-   2.090e-10   1.912e-10    -9.680    -9.719    -0.039     (0)  
    [13C]O2[18O]-2   1.869e-10   1.309e-10    -9.728    -9.883    -0.155     (0)  
-[14C](-4)     8.282e-34
-   [14C]H4         8.282e-34   8.295e-34   -33.082   -33.081     0.001     (0)  
+[14C](-4)     3.067e-34
+   [14C]H4         3.067e-34   3.072e-34   -33.513   -33.513     0.001     (0)  
 [14C](4)      5.615e-16
    H[14C]O3-       4.536e-16   4.149e-16   -15.343   -15.382    -0.039     (0)  
    [14C]O2         9.438e-17   9.453e-17   -16.025   -16.024     0.001     (0)  
@@ -8154,22 +8148,22 @@ O(0)          0.000e+00
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
 [18O](0)      0.000e+00
-   O[18O]          0.000e+00   0.000e+00   -67.757   -67.756     0.001     (0)  
-   [18O]2          0.000e+00   0.000e+00   -70.758   -70.757     0.001     (0)  
+   O[18O]          0.000e+00   0.000e+00   -67.541   -67.541     0.001     (0)  
+   [18O]2          0.000e+00   0.000e+00   -70.542   -70.542     0.001     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
   [13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
-  [13C]H4(g)      -19.15    -22.01   -2.86  [13C]H4
+  [13C]H4(g)      -19.59    -22.45   -2.86  [13C]H4
   [13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
   [13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
   [14C][18O]2(g)  -19.92    -21.42   -1.50  [14C][18O]2
-  [14C]H4(g)      -30.22    -33.08   -2.86  [14C]H4
+  [14C]H4(g)      -30.65    -33.51   -2.86  [14C]H4
   [14C]O2(g)      -14.56    -16.02   -1.47  [14C]O2
   [14C]O[18O](g)  -16.94    -18.72   -1.79  [14C]O[18O]
-  [18O]2(g)       -68.47    -70.76   -2.29  [18O]2
+  [18O]2(g)       -68.25    -70.54   -2.29  [18O]2
   C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
   Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
   Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
@@ -8183,14 +8177,14 @@ O(0)          0.000e+00
   CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
   CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
   Calcite          -0.01     -8.49   -8.48  CaCO3
-  CH4(g)          -17.20    -20.06   -2.86  CH4
+  CH4(g)          -17.63    -20.49   -2.86  CH4
   CO2(g)           -1.53     -3.00   -1.47  CO2
   CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-  H2(g)           -10.36    -13.51   -3.15  H2
+  H2(g)           -10.47    -13.62   -3.15  H2
   H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
   H2O(g)           -1.51     -0.00    1.51  H2O
-  O2(g)           -62.47    -65.36   -2.89  O2
-  O[18O](g)       -65.17    -68.06   -2.89  O[18O]
+  O2(g)           -62.25    -65.14   -2.89  O2
+  O[18O](g)       -64.95    -67.84   -2.89  O[18O]
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -8299,14 +8293,14 @@ Calcite                                     5.00e-04
 Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
 Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
 Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1   -7.7716e-12             0
+Alpha 18O HCO3-/H2O(l)                            1   -3.8858e-12             0
 Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
 Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1   -1.5654e-09             0
+Alpha 18O CO3-2/H2O(l)                            1   -1.6613e-09             0
 Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
 Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
-Alpha 13C CH4(aq)/CO2(aq)                         1   -7.7716e-13             0
-Alpha 14C CH4(aq)/CO2(aq)                         1   -9.1038e-12             0
+Alpha 13C CH4(aq)/CO2(aq)                         1    3.9968e-12             0
+Alpha 14C CH4(aq)/CO2(aq)                         1   -1.9984e-12             0
 Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
 Alpha 13C Calcite/CO2(aq)                    1.0107        10.641        10.641
 Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
@@ -8324,16 +8318,16 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.989      Charge balance
-                                       pe  =  -1.759      Adjusted to redox equilibrium
+                                       pe  =  -1.690      Adjusted to redox equilibrium
                         Activity of water  =   0.998
                  Ionic strength (mol/kgw)  =   7.138e-03
                        Mass of water (kg)  =   9.971e-01
                  Total alkalinity (eq/kg)  =   4.902e-03
                        Total CO2 (mol/kg)  =   5.840e-03
                          Temperature (°C)  =  25.00
-                  Electrical balance (eq)  =   5.395e-13
+                  Electrical balance (eq)  =   5.148e-13
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
-                               Iterations  = 118 (219 overall)
+                               Iterations  =  90
                                   Total H  = 1.110126e+02
                                   Total O  = 5.540996e+01
 
@@ -8345,8 +8339,8 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
    H3O+            1.111e-07   1.027e-07    -6.954    -6.989    -0.034      0.00
    OH-             1.063e-07   9.713e-08    -6.973    -7.013    -0.039     (0)  
    H2O             5.556e+01   9.980e-01     1.745    -0.001     0.000     18.07
-C(-4)         3.600e-21
-   CH4             3.600e-21   3.606e-21   -20.444   -20.443     0.001     (0)  
+C(-4)         1.017e-21
+   CH4             1.017e-21   1.018e-21   -20.993   -20.992     0.001     (0)  
 C(4)          5.840e-03
    HCO3-           4.703e-03   4.303e-03    -2.328    -2.366    -0.039     (0)  
    CO2             9.958e-04   9.974e-04    -3.002    -3.001     0.001     (0)  
@@ -8375,13 +8369,13 @@ Ca            2.451e-03
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    Ca[13C]O3       6.087e-08   6.097e-08    -7.216    -7.215     0.001     (0)  
    CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-H(0)          4.919e-14
-   H2              2.459e-14   2.463e-14   -13.609   -13.608     0.001     (0)  
+H(0)          3.586e-14
+   H2              1.793e-14   1.796e-14   -13.746   -13.746     0.001     (0)  
 O(0)          0.000e+00
-   O2              0.000e+00   0.000e+00   -65.166   -65.165     0.001     (0)  
-   O[18O]          0.000e+00   0.000e+00   -67.565   -67.564     0.001     (0)  
-[13C](-4)     3.985e-23
-   [13C]H4         3.985e-23   3.991e-23   -22.400   -22.399     0.001     (0)  
+   O2              0.000e+00   0.000e+00   -64.891   -64.890     0.001     (0)  
+   O[18O]          0.000e+00   0.000e+00   -67.290   -67.289     0.001     (0)  
+[13C](-4)     1.125e-23
+   [13C]H4         1.125e-23   1.127e-23   -22.949   -22.948     0.001     (0)  
 [13C](4)      6.510e-05
    H[13C]O3-       5.251e-05   4.804e-05    -4.280    -4.318    -0.039     (0)  
    [13C]O2         1.102e-05   1.104e-05    -4.958    -4.957     0.001     (0)  
@@ -8400,8 +8394,8 @@ O(0)          0.000e+00
    H[13C][18O]2O-   2.090e-10   1.912e-10    -9.680    -9.718    -0.039     (0)  
    H[13C]O[18O]2-   2.090e-10   1.912e-10    -9.680    -9.718    -0.039     (0)  
    [13C]O2[18O]-2   1.869e-10   1.309e-10    -9.728    -9.883    -0.155     (0)  
-[14C](-4)     3.143e-34
-   [14C]H4         3.143e-34   3.149e-34   -33.503   -33.502     0.001     (0)  
+[14C](-4)     8.876e-35
+   [14C]H4         8.876e-35   8.891e-35   -34.052   -34.051     0.001     (0)  
 [14C](4)      5.172e-16
    H[14C]O3-       4.178e-16   3.823e-16   -15.379   -15.418    -0.039     (0)  
    [14C]O2         8.694e-17   8.708e-17   -16.061   -16.060     0.001     (0)  
@@ -8430,22 +8424,22 @@ O(0)          0.000e+00
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
 [18O](0)      0.000e+00
-   O[18O]          0.000e+00   0.000e+00   -67.565   -67.564     0.001     (0)  
-   [18O]2          0.000e+00   0.000e+00   -70.566   -70.565     0.001     (0)  
+   O[18O]          0.000e+00   0.000e+00   -67.290   -67.289     0.001     (0)  
+   [18O]2          0.000e+00   0.000e+00   -70.291   -70.290     0.001     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
   [13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
-  [13C]H4(g)      -19.54    -22.40   -2.86  [13C]H4
+  [13C]H4(g)      -20.09    -22.95   -2.86  [13C]H4
   [13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
   [13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
   [14C][18O]2(g)  -19.96    -21.46   -1.50  [14C][18O]2
-  [14C]H4(g)      -30.64    -33.50   -2.86  [14C]H4
+  [14C]H4(g)      -31.19    -34.05   -2.86  [14C]H4
   [14C]O2(g)      -14.59    -16.06   -1.47  [14C]O2
   [14C]O[18O](g)  -16.97    -18.76   -1.79  [14C]O[18O]
-  [18O]2(g)       -68.27    -70.56   -2.29  [18O]2
+  [18O]2(g)       -68.00    -70.29   -2.29  [18O]2
   C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
   Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
   Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
@@ -8459,14 +8453,14 @@ O(0)          0.000e+00
   CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
   CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
   Calcite          -0.01     -8.49   -8.48  CaCO3
-  CH4(g)          -17.58    -20.44   -2.86  CH4
+  CH4(g)          -18.13    -20.99   -2.86  CH4
   CO2(g)           -1.53     -3.00   -1.47  CO2
   CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-  H2(g)           -10.46    -13.61   -3.15  H2
+  H2(g)           -10.60    -13.75   -3.15  H2
   H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
   H2O(g)           -1.51     -0.00    1.51  H2O
-  O2(g)           -62.27    -65.16   -2.89  O2
-  O[18O](g)       -64.97    -67.86   -2.89  O[18O]
+  O2(g)           -62.00    -64.89   -2.89  O2
+  O[18O](g)       -64.70    -67.59   -2.89  O[18O]
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -8575,14 +8569,14 @@ Calcite                                     5.00e-04
 Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
 Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
 Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1   -6.1062e-12             0
+Alpha 18O HCO3-/H2O(l)                            1   -1.1102e-12             0
 Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
 Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1   -1.7498e-09             0
+Alpha 18O CO3-2/H2O(l)                            1   -1.7778e-09             0
 Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
 Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
-Alpha 13C CH4(aq)/CO2(aq)                         1   -7.8826e-12             0
-Alpha 14C CH4(aq)/CO2(aq)                         1   -7.9936e-12             0
+Alpha 13C CH4(aq)/CO2(aq)                         1   -1.3656e-11             0
+Alpha 14C CH4(aq)/CO2(aq)                         1   -9.1038e-12             0
 Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
 Alpha 13C Calcite/CO2(aq)                    1.0107        10.641        10.641
 Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
@@ -8600,16 +8594,16 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.989      Charge balance
-                                       pe  =  -1.545      Adjusted to redox equilibrium
+                                       pe  =  -1.559      Adjusted to redox equilibrium
                         Activity of water  =   0.998
                  Ionic strength (mol/kgw)  =   7.138e-03
                        Mass of water (kg)  =   9.971e-01
                  Total alkalinity (eq/kg)  =   4.902e-03
                        Total CO2 (mol/kg)  =   5.840e-03
                          Temperature (°C)  =  25.00
-                  Electrical balance (eq)  =   5.395e-13
+                  Electrical balance (eq)  =   5.148e-13
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
-                               Iterations  =  95
+                               Iterations  = 118 (219 overall)
                                   Total H  = 1.110126e+02
                                   Total O  = 5.540996e+01
 
@@ -8621,8 +8615,8 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
    H3O+            1.111e-07   1.027e-07    -6.954    -6.989    -0.034      0.00
    OH-             1.063e-07   9.713e-08    -6.973    -7.013    -0.039     (0)  
    H2O             5.556e+01   9.980e-01     1.745    -0.001     0.000     18.07
-C(-4)         7.068e-23
-   CH4             7.068e-23   7.079e-23   -22.151   -22.150     0.001     (0)  
+C(-4)         9.101e-23
+   CH4             9.101e-23   9.116e-23   -22.041   -22.040     0.001     (0)  
 C(4)          5.840e-03
    HCO3-           4.703e-03   4.303e-03    -2.328    -2.366    -0.039     (0)  
    CO2             9.958e-04   9.974e-04    -3.002    -3.001     0.001     (0)  
@@ -8651,13 +8645,13 @@ Ca            2.451e-03
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    Ca[13C]O3       6.088e-08   6.098e-08    -7.216    -7.215     0.001     (0)  
    CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-H(0)          1.841e-14
-   H2              9.206e-15   9.221e-15   -14.036   -14.035     0.001     (0)  
+H(0)          1.961e-14
+   H2              9.806e-15   9.822e-15   -14.008   -14.008     0.001     (0)  
 O(0)          0.000e+00
-   O2              0.000e+00   0.000e+00   -64.312   -64.311     0.001     (0)  
-   O[18O]          0.000e+00   0.000e+00   -66.711   -66.710     0.001     (0)  
-[13C](-4)     7.823e-25
-   [13C]H4         7.823e-25   7.836e-25   -24.107   -24.106     0.001     (0)  
+   O2              0.000e+00   0.000e+00   -64.367   -64.366     0.001     (0)  
+   O[18O]          0.000e+00   0.000e+00   -66.766   -66.765     0.001     (0)  
+[13C](-4)     1.007e-24
+   [13C]H4         1.007e-24   1.009e-24   -23.997   -23.996     0.001     (0)  
 [13C](4)      6.510e-05
    H[13C]O3-       5.251e-05   4.804e-05    -4.280    -4.318    -0.039     (0)  
    [13C]O2         1.102e-05   1.104e-05    -4.958    -4.957     0.001     (0)  
@@ -8676,8 +8670,8 @@ O(0)          0.000e+00
    H[13C][18O]2O-   2.090e-10   1.912e-10    -9.680    -9.718    -0.039     (0)  
    H[13C]O[18O]2-   2.090e-10   1.912e-10    -9.680    -9.718    -0.039     (0)  
    [13C]O2[18O]-2   1.869e-10   1.310e-10    -9.728    -9.883    -0.155     (0)  
-[14C](-4)     5.685e-36
-   [14C]H4         5.685e-36   5.694e-36   -35.245   -35.245     0.001     (0)  
+[14C](-4)     7.320e-36
+   [14C]H4         7.320e-36   7.332e-36   -35.135   -35.135     0.001     (0)  
 [14C](4)      4.765e-16
    H[14C]O3-       3.849e-16   3.521e-16   -15.415   -15.453    -0.039     (0)  
    [14C]O2         8.009e-17   8.022e-17   -16.096   -16.096     0.001     (0)  
@@ -8706,22 +8700,22 @@ O(0)          0.000e+00
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
 [18O](0)      0.000e+00
-   O[18O]          0.000e+00   0.000e+00   -66.711   -66.710     0.001     (0)  
-   [18O]2          0.000e+00   0.000e+00   -69.712   -69.711     0.001     (0)  
+   O[18O]          0.000e+00   0.000e+00   -66.766   -66.765     0.001     (0)  
+   [18O]2          0.000e+00   0.000e+00   -69.767   -69.766     0.001     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
   [13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
-  [13C]H4(g)      -21.25    -24.11   -2.86  [13C]H4
+  [13C]H4(g)      -21.14    -24.00   -2.86  [13C]H4
   [13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
   [13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
   [14C][18O]2(g)  -19.99    -21.50   -1.50  [14C][18O]2
-  [14C]H4(g)      -32.38    -35.24   -2.86  [14C]H4
+  [14C]H4(g)      -32.27    -35.13   -2.86  [14C]H4
   [14C]O2(g)      -14.63    -16.10   -1.47  [14C]O2
   [14C]O[18O](g)  -17.01    -18.80   -1.79  [14C]O[18O]
-  [18O]2(g)       -67.42    -69.71   -2.29  [18O]2
+  [18O]2(g)       -67.48    -69.77   -2.29  [18O]2
   C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
   Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
   Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
@@ -8735,14 +8729,14 @@ O(0)          0.000e+00
   CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
   CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
   Calcite          -0.01     -8.49   -8.48  CaCO3
-  CH4(g)          -19.29    -22.15   -2.86  CH4
+  CH4(g)          -19.18    -22.04   -2.86  CH4
   CO2(g)           -1.53     -3.00   -1.47  CO2
   CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-  H2(g)           -10.89    -14.04   -3.15  H2
+  H2(g)           -10.86    -14.01   -3.15  H2
   H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
   H2O(g)           -1.51     -0.00    1.51  H2O
-  O2(g)           -61.42    -64.31   -2.89  O2
-  O[18O](g)       -64.12    -67.01   -2.89  O[18O]
+  O2(g)           -61.47    -64.37   -2.89  O2
+  O[18O](g)       -64.17    -67.07   -2.89  O[18O]
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -8849,12 +8843,12 @@ Calcite                                     5.00e-04
 
 Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
 Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
-Alpha 18O O2(aq)/H2O(l)                           1    -2.245e-09             0
+Alpha 18O O2(aq)/H2O(l)                           1   -2.2866e-09             0
 Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1   -3.4417e-12             0
+Alpha 18O HCO3-/H2O(l)                            1             0             0
 Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
 Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1   -1.6309e-09             0
+Alpha 18O CO3-2/H2O(l)                            1   -1.5858e-09             0
 Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
 Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
 Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
@@ -8874,16 +8868,16 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.989      Charge balance
-                                       pe  =  10.690      Adjusted to redox equilibrium
+                                       pe  =  11.041      Adjusted to redox equilibrium
                         Activity of water  =   0.998
                  Ionic strength (mol/kgw)  =   7.138e-03
                        Mass of water (kg)  =   9.971e-01
                  Total alkalinity (eq/kg)  =   4.902e-03
                        Total CO2 (mol/kg)  =   5.840e-03
                          Temperature (°C)  =  25.00
-                  Electrical balance (eq)  =   5.395e-13
+                  Electrical balance (eq)  =   5.148e-13
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
-                               Iterations  =  98
+                               Iterations  =  63
                                   Total H  = 1.110126e+02
                                   Total O  = 5.540996e+01
 
@@ -8896,7 +8890,7 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
    OH-             1.063e-07   9.713e-08    -6.973    -7.013    -0.039     (0)  
    H2O             5.556e+01   9.980e-01     1.745    -0.001     0.000     18.07
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -120.033  -120.032     0.001     (0)  
+   CH4             0.000e+00   0.000e+00  -122.837  -122.836     0.001     (0)  
 C(4)          5.840e-03
    HCO3-           4.703e-03   4.303e-03    -2.328    -2.366    -0.039     (0)  
    CO2             9.958e-04   9.974e-04    -3.002    -3.001     0.001     (0)  
@@ -8925,13 +8919,13 @@ Ca            2.451e-03
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    Ca[13C]O3       6.089e-08   6.099e-08    -7.215    -7.215     0.001     (0)  
    CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-H(0)          6.232e-39
-   H2              3.116e-39   3.121e-39   -38.506   -38.506     0.001     (0)  
-O(0)          8.545e-16
-   O2              4.255e-16   4.262e-16   -15.371   -15.370     0.001     (0)  
-   O[18O]          1.698e-18   1.701e-18   -17.770   -17.769     0.001     (0)  
+H(0)          1.240e-39
+   H2              6.201e-40   6.211e-40   -39.208   -39.207     0.001     (0)  
+O(0)          2.158e-14
+   O2              1.074e-14   1.076e-14   -13.969   -13.968     0.001     (0)  
+   O[18O]          4.288e-17   4.295e-17   -16.368   -16.367     0.001     (0)  
 [13C](-4)     0.000e+00
-   [13C]H4         0.000e+00   0.000e+00  -121.988  -121.988     0.001     (0)  
+   [13C]H4         0.000e+00   0.000e+00  -124.793  -124.792     0.001     (0)  
 [13C](4)      6.511e-05
    H[13C]O3-       5.252e-05   4.805e-05    -4.280    -4.318    -0.039     (0)  
    [13C]O2         1.102e-05   1.104e-05    -4.958    -4.957     0.001     (0)  
@@ -8951,7 +8945,7 @@ O(0)          8.545e-16
    H[13C]O[18O]2-   2.091e-10   1.913e-10    -9.680    -9.718    -0.039     (0)  
    [13C]O2[18O]-2   1.869e-10   1.310e-10    -9.728    -9.883    -0.155     (0)  
 [14C](-4)     0.000e+00
-   [14C]H4         0.000e+00   0.000e+00  -133.163  -133.162     0.001     (0)  
+   [14C]H4         0.000e+00   0.000e+00  -135.967  -135.967     0.001     (0)  
 [14C](4)      4.390e-16
    H[14C]O3-       3.546e-16   3.244e-16   -15.450   -15.489    -0.039     (0)  
    [14C]O2         7.378e-17   7.390e-17   -16.132   -16.131     0.001     (0)  
@@ -8979,23 +8973,23 @@ O(0)          8.545e-16
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-[18O](0)      1.701e-18
-   O[18O]          1.698e-18   1.701e-18   -17.770   -17.769     0.001     (0)  
-   [18O]2          1.694e-21   1.697e-21   -20.771   -20.770     0.001     (0)  
+[18O](0)      4.296e-17
+   O[18O]          4.288e-17   4.295e-17   -16.368   -16.367     0.001     (0)  
+   [18O]2          4.277e-20   4.284e-20   -19.369   -19.368     0.001     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
   [13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
-  [13C]H4(g)     -119.13   -121.99   -2.86  [13C]H4
+  [13C]H4(g)     -121.93   -124.79   -2.86  [13C]H4
   [13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
   [13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
   [14C][18O]2(g)  -20.03    -21.53   -1.50  [14C][18O]2
-  [14C]H4(g)     -130.30   -133.16   -2.86  [14C]H4
+  [14C]H4(g)     -133.11   -135.97   -2.86  [14C]H4
   [14C]O2(g)      -14.66    -16.13   -1.47  [14C]O2
   [14C]O[18O](g)  -17.04    -18.83   -1.79  [14C]O[18O]
-  [18O]2(g)       -18.48    -20.77   -2.29  [18O]2
+  [18O]2(g)       -17.08    -19.37   -2.29  [18O]2
   C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
   Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
   Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
@@ -9009,14 +9003,14 @@ O(0)          8.545e-16
   CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
   CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
   Calcite          -0.01     -8.49   -8.48  CaCO3
-  CH4(g)         -117.17   -120.03   -2.86  CH4
+  CH4(g)         -119.98   -122.84   -2.86  CH4
   CO2(g)           -1.53     -3.00   -1.47  CO2
   CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-  H2(g)           -35.36    -38.51   -3.15  H2
+  H2(g)           -36.06    -39.21   -3.15  H2
   H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
   H2O(g)           -1.51     -0.00    1.51  H2O
-  O2(g)           -12.48    -15.37   -2.89  O2
-  O[18O](g)       -15.18    -18.07   -2.89  O[18O]
+  O2(g)           -11.08    -13.97   -2.89  O2
+  O[18O](g)       -13.78    -16.67   -2.89  O[18O]
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -9123,12 +9117,12 @@ Calcite                                     5.00e-04
 
 Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
 Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
-Alpha 18O O2(aq)/H2O(l)                           1   -2.2448e-09             0
+Alpha 18O O2(aq)/H2O(l)                           1   -2.2575e-09             0
 Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
 Alpha 18O HCO3-/H2O(l)                            1   -2.7756e-12             0
 Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
 Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1   -1.6954e-09             0
+Alpha 18O CO3-2/H2O(l)                            1   -1.6557e-09             0
 Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
 Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
 Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
@@ -9148,16 +9142,16 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.989      Charge balance
-                                       pe  =  10.980      Adjusted to redox equilibrium
+                                       pe  =  11.087      Adjusted to redox equilibrium
                         Activity of water  =   0.998
                  Ionic strength (mol/kgw)  =   7.138e-03
                        Mass of water (kg)  =   9.971e-01
                  Total alkalinity (eq/kg)  =   4.902e-03
                        Total CO2 (mol/kg)  =   5.840e-03
                          Temperature (°C)  =  25.00
-                  Electrical balance (eq)  =   5.395e-13
+                  Electrical balance (eq)  =   5.148e-13
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
-                               Iterations  =  70 (171 overall)
+                               Iterations  =  81 (182 overall)
                                   Total H  = 1.110126e+02
                                   Total O  = 5.540996e+01
 
@@ -9170,7 +9164,7 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
    OH-             1.063e-07   9.713e-08    -6.973    -7.013    -0.039     (0)  
    H2O             5.556e+01   9.980e-01     1.745    -0.001     0.000     18.07
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -122.356  -122.355     0.001     (0)  
+   CH4             0.000e+00   0.000e+00  -123.204  -123.203     0.001     (0)  
 C(4)          5.840e-03
    HCO3-           4.703e-03   4.303e-03    -2.328    -2.366    -0.039     (0)  
    CO2             9.958e-04   9.974e-04    -3.002    -3.001     0.001     (0)  
@@ -9199,13 +9193,13 @@ Ca            2.451e-03
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    Ca[13C]O3       6.089e-08   6.099e-08    -7.215    -7.215     0.001     (0)  
    CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-H(0)          1.636e-39
-   H2              8.182e-40   8.195e-40   -39.087   -39.086     0.001     (0)  
-O(0)          1.239e-14
-   O2              6.172e-15   6.182e-15   -14.210   -14.209     0.001     (0)  
-   O[18O]          2.463e-17   2.467e-17   -16.609   -16.608     0.001     (0)  
+H(0)          1.004e-39
+   H2              5.020e-40   5.028e-40   -39.299   -39.299     0.001     (0)  
+O(0)          3.292e-14
+   O2              1.639e-14   1.642e-14   -13.785   -13.785     0.001     (0)  
+   O[18O]          6.541e-17   6.552e-17   -16.184   -16.184     0.001     (0)  
 [13C](-4)     0.000e+00
-   [13C]H4         0.000e+00   0.000e+00  -124.311  -124.311     0.001     (0)  
+   [13C]H4         0.000e+00   0.000e+00  -125.160  -125.159     0.001     (0)  
 [13C](4)      6.512e-05
    H[13C]O3-       5.253e-05   4.805e-05    -4.280    -4.318    -0.039     (0)  
    [13C]O2         1.102e-05   1.104e-05    -4.958    -4.957     0.001     (0)  
@@ -9225,7 +9219,7 @@ O(0)          1.239e-14
    H[13C]O[18O]2-   2.091e-10   1.913e-10    -9.680    -9.718    -0.039     (0)  
    [13C]O2[18O]-2   1.870e-10   1.310e-10    -9.728    -9.883    -0.155     (0)  
 [14C](-4)     0.000e+00
-   [14C]H4         0.000e+00   0.000e+00  -135.521  -135.521     0.001     (0)  
+   [14C]H4         0.000e+00   0.000e+00  -136.370  -136.369     0.001     (0)  
 [14C](4)      4.044e-16
    H[14C]O3-       3.267e-16   2.989e-16   -15.486   -15.525    -0.039     (0)  
    [14C]O2         6.797e-17   6.808e-17   -16.168   -16.167     0.001     (0)  
@@ -9253,23 +9247,23 @@ O(0)          1.239e-14
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-[18O](0)      2.468e-17
-   O[18O]          2.463e-17   2.467e-17   -16.609   -16.608     0.001     (0)  
-   [18O]2          2.457e-20   2.461e-20   -19.610   -19.609     0.001     (0)  
+[18O](0)      6.555e-17
+   O[18O]          6.541e-17   6.552e-17   -16.184   -16.184     0.001     (0)  
+   [18O]2          6.526e-20   6.536e-20   -19.185   -19.185     0.001     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
   [13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
-  [13C]H4(g)     -121.45   -124.31   -2.86  [13C]H4
+  [13C]H4(g)     -122.30   -125.16   -2.86  [13C]H4
   [13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
   [13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
   [14C][18O]2(g)  -20.06    -21.57   -1.50  [14C][18O]2
-  [14C]H4(g)     -132.66   -135.52   -2.86  [14C]H4
+  [14C]H4(g)     -133.51   -136.37   -2.86  [14C]H4
   [14C]O2(g)      -14.70    -16.17   -1.47  [14C]O2
   [14C]O[18O](g)  -17.08    -18.87   -1.79  [14C]O[18O]
-  [18O]2(g)       -17.32    -19.61   -2.29  [18O]2
+  [18O]2(g)       -16.89    -19.18   -2.29  [18O]2
   C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
   Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
   Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
@@ -9283,14 +9277,14 @@ O(0)          1.239e-14
   CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
   CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
   Calcite          -0.01     -8.49   -8.48  CaCO3
-  CH4(g)         -119.49   -122.35   -2.86  CH4
+  CH4(g)         -120.34   -123.20   -2.86  CH4
   CO2(g)           -1.53     -3.00   -1.47  CO2
   CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-  H2(g)           -35.94    -39.09   -3.15  H2
+  H2(g)           -36.15    -39.30   -3.15  H2
   H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
   H2O(g)           -1.51     -0.00    1.51  H2O
-  O2(g)           -11.32    -14.21   -2.89  O2
-  O[18O](g)       -14.02    -16.91   -2.89  O[18O]
+  O2(g)           -10.89    -13.78   -2.89  O2
+  O[18O](g)       -13.59    -16.48   -2.89  O[18O]
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -9375,6 +9369,7 @@ Calcite                                     5.00e-04
      R(18O) H2O(l)       	 1.99519e-03	         -4.993  permil    
      R(18O) OH-          	 1.92122e-03	         -41.88  permil    
      R(18O) H3O+         	 2.04132e-03	         18.015  permil    
+     R(18O) O2(aq)       	 1.99519e-03	         -4.993  permil    
      R(13C) CO2(aq)      	 1.10721e-02	        -9.6709  permil    
      R(14C) CO2(aq)      	 6.28814e-14	         5.3476  pmc       
      R(18O) CO2(aq)      	 2.07915e-03	         36.881  permil    
@@ -9384,8 +9379,6 @@ Calcite                                     5.00e-04
      R(18O) CO3-2        	 1.99519e-03	         -4.993  permil    
      R(13C) CO3-2        	 1.11524e-02	        -2.4887  permil    
      R(14C) CO3-2        	 6.37967e-14	         5.4254  pmc       
-     R(13C) CH4(aq)      	 1.10721e-02	        -9.6709  permil    
-     R(14C) CH4(aq)      	 6.28814e-14	         5.3476  pmc       
      R(18O) Calcite      	 2.05263e-03	         23.653  permil    
      R(13C) Calcite      	 1.11905e-02	        0.92343  permil    
      R(14C) Calcite      	 6.42339e-14	         5.4626  pmc       
@@ -9398,15 +9391,14 @@ Calcite                                     5.00e-04
 
 Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
 Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
+Alpha 18O O2(aq)/H2O(l)                           1   -2.2625e-09             0
 Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1   -4.3299e-12             0
+Alpha 18O HCO3-/H2O(l)                            1   -8.4377e-12             0
 Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
 Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1   -1.5644e-09             0
+Alpha 18O CO3-2/H2O(l)                            1   -1.6487e-09             0
 Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
 Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
-Alpha 13C CH4(aq)/CO2(aq)                         1    6.2172e-12             0
-Alpha 14C CH4(aq)/CO2(aq)                         1    1.6653e-11             0
 Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
 Alpha 13C Calcite/CO2(aq)                    1.0107        10.641        10.641
 Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
@@ -9424,16 +9416,16 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.989      Charge balance
-                                       pe  =  -1.371      Adjusted to redox equilibrium
+                                       pe  =  10.955      Adjusted to redox equilibrium
                         Activity of water  =   0.998
                  Ionic strength (mol/kgw)  =   7.138e-03
                        Mass of water (kg)  =   9.971e-01
                  Total alkalinity (eq/kg)  =   4.902e-03
                        Total CO2 (mol/kg)  =   5.840e-03
                          Temperature (°C)  =  25.00
-                  Electrical balance (eq)  =   5.395e-13
+                  Electrical balance (eq)  =   5.148e-13
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
-                               Iterations  =  83
+                               Iterations  = 124 (225 overall)
                                   Total H  = 1.110126e+02
                                   Total O  = 5.540996e+01
 
@@ -9445,8 +9437,8 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
    H3O+            1.111e-07   1.027e-07    -6.954    -6.989    -0.034      0.00
    OH-             1.063e-07   9.713e-08    -6.973    -7.013    -0.039     (0)  
    H2O             5.556e+01   9.980e-01     1.745    -0.001     0.000     18.07
-C(-4)         2.861e-24
-   CH4             2.861e-24   2.865e-24   -23.544   -23.543     0.001     (0)  
+C(-4)         0.000e+00
+   CH4             0.000e+00   0.000e+00  -122.150  -122.149     0.001     (0)  
 C(4)          5.840e-03
    HCO3-           4.703e-03   4.303e-03    -2.328    -2.366    -0.039     (0)  
    CO2             9.958e-04   9.974e-04    -3.002    -3.001     0.001     (0)  
@@ -9475,13 +9467,13 @@ Ca            2.451e-03
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    Ca[13C]O3       6.090e-08   6.100e-08    -7.215    -7.215     0.001     (0)  
    CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-H(0)          8.258e-15
-   H2              4.129e-15   4.136e-15   -14.384   -14.383     0.001     (0)  
-O(0)          0.000e+00
-   O2              0.000e+00   0.000e+00   -63.616   -63.615     0.001     (0)  
-   O[18O]          0.000e+00   0.000e+00   -66.015   -66.014     0.001     (0)  
-[13C](-4)     3.167e-26
-   [13C]H4         3.167e-26   3.172e-26   -25.499   -25.499     0.001     (0)  
+H(0)          1.842e-39
+   H2              9.210e-40   9.225e-40   -39.036   -39.035     0.001     (0)  
+O(0)          9.779e-15
+   O2              4.870e-15   4.878e-15   -14.312   -14.312     0.001     (0)  
+   O[18O]          1.943e-17   1.947e-17   -16.711   -16.711     0.001     (0)  
+[13C](-4)     0.000e+00
+   [13C]H4         0.000e+00   0.000e+00  -124.106  -124.105     0.001     (0)  
 [13C](4)      6.513e-05
    H[13C]O3-       5.253e-05   4.806e-05    -4.280    -4.318    -0.039     (0)  
    [13C]O2         1.103e-05   1.104e-05    -4.958    -4.957     0.001     (0)  
@@ -9500,8 +9492,8 @@ O(0)          0.000e+00
    H[13C][18O]2O-   2.091e-10   1.913e-10    -9.680    -9.718    -0.039     (0)  
    H[13C]O[18O]2-   2.091e-10   1.913e-10    -9.680    -9.718    -0.039     (0)  
    [13C]O2[18O]-2   1.870e-10   1.310e-10    -9.728    -9.883    -0.155     (0)  
-[14C](-4)     1.799e-37
-   [14C]H4         1.799e-37   1.802e-37   -36.745   -36.744     0.001     (0)  
+[14C](-4)     0.000e+00
+   [14C]H4         0.000e+00   0.000e+00  -135.351  -135.351     0.001     (0)  
 [14C](4)      3.725e-16
    H[14C]O3-       3.009e-16   2.753e-16   -15.522   -15.560    -0.039     (0)  
    [14C]O2         6.262e-17   6.272e-17   -16.203   -16.203     0.001     (0)  
@@ -9529,23 +9521,23 @@ O(0)          0.000e+00
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-[18O](0)      0.000e+00
-   O[18O]          0.000e+00   0.000e+00   -66.015   -66.014     0.001     (0)  
-   [18O]2          0.000e+00   0.000e+00   -69.016   -69.015     0.001     (0)  
+[18O](0)      1.947e-17
+   O[18O]          1.943e-17   1.947e-17   -16.711   -16.711     0.001     (0)  
+   [18O]2          1.939e-20   1.942e-20   -19.712   -19.712     0.001     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
   [13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
-  [13C]H4(g)      -22.64    -25.50   -2.86  [13C]H4
+  [13C]H4(g)     -121.24   -124.10   -2.86  [13C]H4
   [13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
   [13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
   [14C][18O]2(g)  -20.10    -21.60   -1.50  [14C][18O]2
-  [14C]H4(g)      -33.88    -36.74   -2.86  [14C]H4
+  [14C]H4(g)     -132.49   -135.35   -2.86  [14C]H4
   [14C]O2(g)      -14.73    -16.20   -1.47  [14C]O2
   [14C]O[18O](g)  -17.12    -18.90   -1.79  [14C]O[18O]
-  [18O]2(g)       -66.72    -69.01   -2.29  [18O]2
+  [18O]2(g)       -17.42    -19.71   -2.29  [18O]2
   C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
   Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
   Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
@@ -9559,14 +9551,14 @@ O(0)          0.000e+00
   CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
   CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
   Calcite          -0.01     -8.49   -8.48  CaCO3
-  CH4(g)          -20.68    -23.54   -2.86  CH4
+  CH4(g)         -119.29   -122.15   -2.86  CH4
   CO2(g)           -1.53     -3.00   -1.47  CO2
   CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-  H2(g)           -11.23    -14.38   -3.15  H2
+  H2(g)           -35.89    -39.04   -3.15  H2
   H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
   H2O(g)           -1.51     -0.00    1.51  H2O
-  O2(g)           -60.72    -63.61   -2.89  O2
-  O[18O](g)       -63.42    -66.31   -2.89  O[18O]
+  O2(g)           -11.42    -14.31   -2.89  O2
+  O[18O](g)       -14.12    -17.01   -2.89  O[18O]
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -9675,14 +9667,14 @@ Calcite                                     5.00e-04
 Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
 Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
 Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1    1.1102e-12             0
+Alpha 18O HCO3-/H2O(l)                            1   -2.4425e-12             0
 Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
 Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1   -1.6539e-09             0
+Alpha 18O CO3-2/H2O(l)                            1   -1.6809e-09             0
 Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
 Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
-Alpha 13C CH4(aq)/CO2(aq)                         1    3.7748e-12             0
-Alpha 14C CH4(aq)/CO2(aq)                         1    4.4409e-12             0
+Alpha 13C CH4(aq)/CO2(aq)                         1   -3.8858e-12             0
+Alpha 14C CH4(aq)/CO2(aq)                         1   -8.5487e-12             0
 Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
 Alpha 13C Calcite/CO2(aq)                    1.0107        10.641        10.641
 Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
@@ -9700,16 +9692,16 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.989      Charge balance
-                                       pe  =  -1.748      Adjusted to redox equilibrium
+                                       pe  =  -1.495      Adjusted to redox equilibrium
                         Activity of water  =   0.998
                  Ionic strength (mol/kgw)  =   7.138e-03
                        Mass of water (kg)  =   9.971e-01
                  Total alkalinity (eq/kg)  =   4.902e-03
                        Total CO2 (mol/kg)  =   5.840e-03
                          Temperature (°C)  =  25.00
-                  Electrical balance (eq)  =   5.395e-13
+                  Electrical balance (eq)  =   5.148e-13
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
-                               Iterations  = 100
+                               Iterations  =  64
                                   Total H  = 1.110126e+02
                                   Total O  = 5.540996e+01
 
@@ -9721,8 +9713,8 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
    H3O+            1.111e-07   1.027e-07    -6.954    -6.989    -0.034      0.00
    OH-             1.063e-07   9.713e-08    -6.973    -7.013    -0.039     (0)  
    H2O             5.556e+01   9.980e-01     1.745    -0.001     0.000     18.07
-C(-4)         2.946e-21
-   CH4             2.946e-21   2.951e-21   -20.531   -20.530     0.001     (0)  
+C(-4)         2.816e-23
+   CH4             2.816e-23   2.821e-23   -22.550   -22.550     0.001     (0)  
 C(4)          5.840e-03
    HCO3-           4.703e-03   4.303e-03    -2.328    -2.366    -0.039     (0)  
    CO2             9.958e-04   9.974e-04    -3.002    -3.001     0.001     (0)  
@@ -9751,13 +9743,13 @@ Ca            2.451e-03
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    Ca[13C]O3       6.090e-08   6.100e-08    -7.215    -7.215     0.001     (0)  
    CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-H(0)          4.678e-14
-   H2              2.339e-14   2.343e-14   -13.631   -13.630     0.001     (0)  
+H(0)          1.463e-14
+   H2              7.314e-15   7.326e-15   -14.136   -14.135     0.001     (0)  
 O(0)          0.000e+00
-   O2              0.000e+00   0.000e+00   -65.122   -65.121     0.001     (0)  
-   O[18O]          0.000e+00   0.000e+00   -67.521   -67.520     0.001     (0)  
-[13C](-4)     3.262e-23
-   [13C]H4         3.262e-23   3.267e-23   -22.487   -22.486     0.001     (0)  
+   O2              0.000e+00   0.000e+00   -64.112   -64.111     0.001     (0)  
+   O[18O]          0.000e+00   0.000e+00   -66.511   -66.510     0.001     (0)  
+[13C](-4)     3.118e-25
+   [13C]H4         3.118e-25   3.123e-25   -24.506   -24.505     0.001     (0)  
 [13C](4)      6.513e-05
    H[13C]O3-       5.253e-05   4.806e-05    -4.280    -4.318    -0.039     (0)  
    [13C]O2         1.103e-05   1.104e-05    -4.958    -4.957     0.001     (0)  
@@ -9776,8 +9768,8 @@ O(0)          0.000e+00
    H[13C][18O]2O-   2.091e-10   1.913e-10    -9.680    -9.718    -0.039     (0)  
    H[13C]O[18O]2-   2.091e-10   1.913e-10    -9.680    -9.718    -0.039     (0)  
    [13C]O2[18O]-2   1.870e-10   1.310e-10    -9.728    -9.883    -0.155     (0)  
-[14C](-4)     1.706e-34
-   [14C]H4         1.706e-34   1.709e-34   -33.768   -33.767     0.001     (0)  
+[14C](-4)     1.631e-36
+   [14C]H4         1.631e-36   1.634e-36   -35.787   -35.787     0.001     (0)  
 [14C](4)      3.432e-16
    H[14C]O3-       2.772e-16   2.536e-16   -15.557   -15.596    -0.039     (0)  
    [14C]O2         5.768e-17   5.778e-17   -16.239   -16.238     0.001     (0)  
@@ -9806,22 +9798,22 @@ O(0)          0.000e+00
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
 [18O](0)      0.000e+00
-   O[18O]          0.000e+00   0.000e+00   -67.521   -67.520     0.001     (0)  
-   [18O]2          0.000e+00   0.000e+00   -70.522   -70.521     0.001     (0)  
+   O[18O]          0.000e+00   0.000e+00   -66.511   -66.510     0.001     (0)  
+   [18O]2          0.000e+00   0.000e+00   -69.512   -69.512     0.001     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
   [13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
-  [13C]H4(g)      -19.63    -22.49   -2.86  [13C]H4
+  [13C]H4(g)      -21.65    -24.51   -2.86  [13C]H4
   [13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
   [13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
   [14C][18O]2(g)  -20.13    -21.64   -1.50  [14C][18O]2
-  [14C]H4(g)      -30.91    -33.77   -2.86  [14C]H4
+  [14C]H4(g)      -32.93    -35.79   -2.86  [14C]H4
   [14C]O2(g)      -14.77    -16.24   -1.47  [14C]O2
   [14C]O[18O](g)  -17.15    -18.94   -1.79  [14C]O[18O]
-  [18O]2(g)       -68.23    -70.52   -2.29  [18O]2
+  [18O]2(g)       -67.22    -69.51   -2.29  [18O]2
   C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
   Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
   Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
@@ -9835,14 +9827,14 @@ O(0)          0.000e+00
   CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
   CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
   Calcite          -0.01     -8.49   -8.48  CaCO3
-  CH4(g)          -17.67    -20.53   -2.86  CH4
+  CH4(g)          -19.69    -22.55   -2.86  CH4
   CO2(g)           -1.53     -3.00   -1.47  CO2
   CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-  H2(g)           -10.48    -13.63   -3.15  H2
+  H2(g)           -10.99    -14.14   -3.15  H2
   H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
   H2O(g)           -1.51     -0.00    1.51  H2O
-  O2(g)           -62.23    -65.12   -2.89  O2
-  O[18O](g)       -64.93    -67.82   -2.89  O[18O]
+  O2(g)           -61.22    -64.11   -2.89  O2
+  O[18O](g)       -63.92    -66.81   -2.89  O[18O]
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -9927,6 +9919,7 @@ Calcite                                     5.00e-04
      R(18O) H2O(l)       	 1.99519e-03	        -4.9927  permil    
      R(18O) OH-          	 1.92122e-03	         -41.88  permil    
      R(18O) H3O+         	 2.04132e-03	         18.015  permil    
+     R(18O) O2(aq)       	 1.99519e-03	        -4.9927  permil    
      R(13C) CO2(aq)      	 1.10740e-02	        -9.4994  permil    
      R(14C) CO2(aq)      	 5.33650e-14	         4.5383  pmc       
      R(18O) CO2(aq)      	 2.07915e-03	         36.881  permil    
@@ -9936,8 +9929,6 @@ Calcite                                     5.00e-04
      R(18O) CO3-2        	 1.99519e-03	        -4.9927  permil    
      R(13C) CO3-2        	 1.11543e-02	         -2.316  permil    
      R(14C) CO3-2        	 5.41419e-14	         4.6043  pmc       
-     R(13C) CH4(aq)      	 1.10740e-02	        -9.4994  permil    
-     R(14C) CH4(aq)      	 5.33650e-14	         4.5383  pmc       
      R(18O) Calcite      	 2.05263e-03	         23.654  permil    
      R(13C) Calcite      	 1.11925e-02	         1.0967  permil    
      R(14C) Calcite      	 5.45129e-14	         4.6359  pmc       
@@ -9950,15 +9941,14 @@ Calcite                                     5.00e-04
 
 Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
 Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
+Alpha 18O O2(aq)/H2O(l)                           1   -2.2441e-09             0
 Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1   -5.6621e-12             0
+Alpha 18O HCO3-/H2O(l)                            1   -2.4425e-12             0
 Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
 Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1   -1.6174e-09             0
+Alpha 18O CO3-2/H2O(l)                            1    -1.714e-09             0
 Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
 Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
-Alpha 13C CH4(aq)/CO2(aq)                         1    1.3545e-11             0
-Alpha 14C CH4(aq)/CO2(aq)                         1    7.5495e-12             0
 Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
 Alpha 13C Calcite/CO2(aq)                    1.0107        10.641        10.641
 Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
@@ -9976,16 +9966,16 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.989      Charge balance
-                                       pe  =  -1.651      Adjusted to redox equilibrium
+                                       pe  =  10.608      Adjusted to redox equilibrium
                         Activity of water  =   0.998
                  Ionic strength (mol/kgw)  =   7.138e-03
                        Mass of water (kg)  =   9.971e-01
                  Total alkalinity (eq/kg)  =   4.902e-03
                        Total CO2 (mol/kg)  =   5.840e-03
                          Temperature (°C)  =  25.00
-                  Electrical balance (eq)  =   5.395e-13
+                  Electrical balance (eq)  =   5.148e-13
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
-                               Iterations  =  90 (191 overall)
+                               Iterations  =  97
                                   Total H  = 1.110126e+02
                                   Total O  = 5.540996e+01
 
@@ -9997,8 +9987,8 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
    H3O+            1.111e-07   1.027e-07    -6.954    -6.989    -0.034      0.00
    OH-             1.063e-07   9.713e-08    -6.973    -7.013    -0.039     (0)  
    H2O             5.556e+01   9.980e-01     1.745    -0.001     0.000     18.07
-C(-4)         4.946e-22
-   CH4             4.946e-22   4.954e-22   -21.306   -21.305     0.001     (0)  
+C(-4)         0.000e+00
+   CH4             0.000e+00   0.000e+00  -119.376  -119.375     0.001     (0)  
 C(4)          5.840e-03
    HCO3-           4.703e-03   4.303e-03    -2.328    -2.366    -0.039     (0)  
    CO2             9.958e-04   9.974e-04    -3.002    -3.001     0.001     (0)  
@@ -10027,13 +10017,13 @@ Ca            2.451e-03
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    Ca[13C]O3       6.091e-08   6.101e-08    -7.215    -7.215     0.001     (0)  
    CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-H(0)          2.995e-14
-   H2              1.497e-14   1.500e-14   -13.825   -13.824     0.001     (0)  
-O(0)          0.000e+00
-   O2              0.000e+00   0.000e+00   -64.735   -64.734     0.001     (0)  
-   O[18O]          0.000e+00   0.000e+00   -67.133   -67.133     0.001     (0)  
-[13C](-4)     5.477e-24
-   [13C]H4         5.477e-24   5.486e-24   -23.261   -23.261     0.001     (0)  
+H(0)          9.096e-39
+   H2              4.548e-39   4.556e-39   -38.342   -38.341     0.001     (0)  
+O(0)          4.011e-16
+   O2              1.997e-16   2.001e-16   -15.700   -15.699     0.001     (0)  
+   O[18O]          7.970e-19   7.983e-19   -18.099   -18.098     0.001     (0)  
+[13C](-4)     0.000e+00
+   [13C]H4         0.000e+00   0.000e+00  -121.331  -121.331     0.001     (0)  
 [13C](4)      6.514e-05
    H[13C]O3-       5.254e-05   4.807e-05    -4.280    -4.318    -0.039     (0)  
    [13C]O2         1.103e-05   1.105e-05    -4.958    -4.957     0.001     (0)  
@@ -10052,8 +10042,8 @@ O(0)          0.000e+00
    H[13C][18O]2O-   2.091e-10   1.913e-10    -9.680    -9.718    -0.039     (0)  
    H[13C]O[18O]2-   2.091e-10   1.913e-10    -9.680    -9.718    -0.039     (0)  
    [13C]O2[18O]-2   1.870e-10   1.310e-10    -9.728    -9.883    -0.155     (0)  
-[14C](-4)     2.640e-35
-   [14C]H4         2.640e-35   2.644e-35   -34.578   -34.578     0.001     (0)  
+[14C](-4)     0.000e+00
+   [14C]H4         0.000e+00   0.000e+00  -132.648  -132.648     0.001     (0)  
 [14C](4)      3.162e-16
    H[14C]O3-       2.554e-16   2.336e-16   -15.593   -15.631    -0.039     (0)  
    [14C]O2         5.314e-17   5.323e-17   -16.275   -16.274     0.001     (0)  
@@ -10081,23 +10071,23 @@ O(0)          0.000e+00
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-[18O](0)      0.000e+00
-   O[18O]          0.000e+00   0.000e+00   -67.133   -67.133     0.001     (0)  
-   [18O]2          0.000e+00   0.000e+00   -70.135   -70.134     0.001     (0)  
+[18O](0)      7.986e-19
+   O[18O]          7.970e-19   7.983e-19   -18.099   -18.098     0.001     (0)  
+   [18O]2          7.951e-22   7.964e-22   -21.100   -21.099     0.001     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
   [13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
-  [13C]H4(g)      -20.40    -23.26   -2.86  [13C]H4
+  [13C]H4(g)     -118.47   -121.33   -2.86  [13C]H4
   [13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
   [13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
   [14C][18O]2(g)  -20.17    -21.67   -1.50  [14C][18O]2
-  [14C]H4(g)      -31.72    -34.58   -2.86  [14C]H4
+  [14C]H4(g)     -129.79   -132.65   -2.86  [14C]H4
   [14C]O2(g)      -14.81    -16.27   -1.47  [14C]O2
   [14C]O[18O](g)  -17.19    -18.97   -1.79  [14C]O[18O]
-  [18O]2(g)       -67.84    -70.13   -2.29  [18O]2
+  [18O]2(g)       -18.81    -21.10   -2.29  [18O]2
   C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
   Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
   Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
@@ -10111,14 +10101,14 @@ O(0)          0.000e+00
   CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
   CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
   Calcite          -0.01     -8.49   -8.48  CaCO3
-  CH4(g)          -18.45    -21.31   -2.86  CH4
+  CH4(g)         -116.51   -119.37   -2.86  CH4
   CO2(g)           -1.53     -3.00   -1.47  CO2
   CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-  H2(g)           -10.67    -13.82   -3.15  H2
+  H2(g)           -35.19    -38.34   -3.15  H2
   H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
   H2O(g)           -1.51     -0.00    1.51  H2O
-  O2(g)           -61.84    -64.73   -2.89  O2
-  O[18O](g)       -64.54    -67.43   -2.89  O[18O]
+  O2(g)           -12.81    -15.70   -2.89  O2
+  O[18O](g)       -15.51    -18.40   -2.89  O[18O]
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -10227,14 +10217,14 @@ Calcite                                     5.00e-04
 Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
 Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
 Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1    -4.774e-12             0
+Alpha 18O HCO3-/H2O(l)                            1   -2.2204e-12             0
 Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
 Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1   -1.6641e-09             0
+Alpha 18O CO3-2/H2O(l)                            1   -1.6774e-09             0
 Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
 Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
-Alpha 13C CH4(aq)/CO2(aq)                         1   -8.1046e-12             0
-Alpha 14C CH4(aq)/CO2(aq)                         1   -6.3283e-12             0
+Alpha 13C CH4(aq)/CO2(aq)                         1    4.2188e-12             0
+Alpha 14C CH4(aq)/CO2(aq)                         1   -1.2323e-11             0
 Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
 Alpha 13C Calcite/CO2(aq)                    1.0107        10.641        10.641
 Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
@@ -10252,16 +10242,16 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.989      Charge balance
-                                       pe  =  -1.804      Adjusted to redox equilibrium
+                                       pe  =  -1.736      Adjusted to redox equilibrium
                         Activity of water  =   0.998
                  Ionic strength (mol/kgw)  =   7.138e-03
                        Mass of water (kg)  =   9.971e-01
                  Total alkalinity (eq/kg)  =   4.902e-03
                        Total CO2 (mol/kg)  =   5.840e-03
                          Temperature (°C)  =  25.00
-                  Electrical balance (eq)  =   5.395e-13
+                  Electrical balance (eq)  =   5.148e-13
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
-                               Iterations  =  54
+                               Iterations  =  78
                                   Total H  = 1.110126e+02
                                   Total O  = 5.540996e+01
 
@@ -10273,8 +10263,8 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
    H3O+            1.111e-07   1.027e-07    -6.954    -6.989    -0.034      0.00
    OH-             1.063e-07   9.713e-08    -6.973    -7.013    -0.039     (0)  
    H2O             5.556e+01   9.980e-01     1.745    -0.001     0.000     18.07
-C(-4)         8.270e-21
-   CH4             8.270e-21   8.283e-21   -20.083   -20.082     0.001     (0)  
+C(-4)         2.361e-21
+   CH4             2.361e-21   2.365e-21   -20.627   -20.626     0.001     (0)  
 C(4)          5.840e-03
    HCO3-           4.703e-03   4.303e-03    -2.328    -2.366    -0.039     (0)  
    CO2             9.958e-04   9.974e-04    -3.002    -3.001     0.001     (0)  
@@ -10303,13 +10293,13 @@ Ca            2.451e-03
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    Ca[13C]O3       6.091e-08   6.101e-08    -7.215    -7.215     0.001     (0)  
    CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-H(0)          6.055e-14
-   H2              3.028e-14   3.033e-14   -13.519   -13.518     0.001     (0)  
+H(0)          4.426e-14
+   H2              2.213e-14   2.217e-14   -13.655   -13.654     0.001     (0)  
 O(0)          0.000e+00
-   O2              0.000e+00   0.000e+00   -65.346   -65.345     0.001     (0)  
-   O[18O]          0.000e+00   0.000e+00   -67.745   -67.744     0.001     (0)  
-[13C](-4)     9.158e-23
-   [13C]H4         9.158e-23   9.174e-23   -22.038   -22.037     0.001     (0)  
+   O2              0.000e+00   0.000e+00   -65.074   -65.073     0.001     (0)  
+   O[18O]          0.000e+00   0.000e+00   -67.473   -67.472     0.001     (0)  
+[13C](-4)     2.615e-23
+   [13C]H4         2.615e-23   2.619e-23   -22.583   -22.582     0.001     (0)  
 [13C](4)      6.514e-05
    H[13C]O3-       5.254e-05   4.807e-05    -4.279    -4.318    -0.039     (0)  
    [13C]O2         1.103e-05   1.105e-05    -4.957    -4.957     0.001     (0)  
@@ -10328,8 +10318,8 @@ O(0)          0.000e+00
    H[13C][18O]2O-   2.092e-10   1.914e-10    -9.680    -9.718    -0.039     (0)  
    H[13C]O[18O]2-   2.092e-10   1.914e-10    -9.680    -9.718    -0.039     (0)  
    [13C]O2[18O]-2   1.870e-10   1.310e-10    -9.728    -9.883    -0.155     (0)  
-[14C](-4)     4.065e-34
-   [14C]H4         4.065e-34   4.072e-34   -33.391   -33.390     0.001     (0)  
+[14C](-4)     1.161e-34
+   [14C]H4         1.161e-34   1.163e-34   -33.935   -33.935     0.001     (0)  
 [14C](4)      2.913e-16
    H[14C]O3-       2.353e-16   2.152e-16   -15.628   -15.667    -0.039     (0)  
    [14C]O2         4.895e-17   4.904e-17   -16.310   -16.309     0.001     (0)  
@@ -10358,22 +10348,22 @@ O(0)          0.000e+00
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
 [18O](0)      0.000e+00
-   O[18O]          0.000e+00   0.000e+00   -67.745   -67.744     0.001     (0)  
-   [18O]2          0.000e+00   0.000e+00   -70.746   -70.745     0.001     (0)  
+   O[18O]          0.000e+00   0.000e+00   -67.473   -67.472     0.001     (0)  
+   [18O]2          0.000e+00   0.000e+00   -70.474   -70.473     0.001     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
   [13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
-  [13C]H4(g)      -19.18    -22.04   -2.86  [13C]H4
+  [13C]H4(g)      -19.72    -22.58   -2.86  [13C]H4
   [13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
   [13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
   [14C][18O]2(g)  -20.21    -21.71   -1.50  [14C][18O]2
-  [14C]H4(g)      -30.53    -33.39   -2.86  [14C]H4
+  [14C]H4(g)      -31.07    -33.93   -2.86  [14C]H4
   [14C]O2(g)      -14.84    -16.31   -1.47  [14C]O2
   [14C]O[18O](g)  -17.22    -19.01   -1.79  [14C]O[18O]
-  [18O]2(g)       -68.46    -70.75   -2.29  [18O]2
+  [18O]2(g)       -68.18    -70.47   -2.29  [18O]2
   C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
   Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
   Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
@@ -10387,14 +10377,14 @@ O(0)          0.000e+00
   CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
   CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
   Calcite          -0.01     -8.49   -8.48  CaCO3
-  CH4(g)          -17.22    -20.08   -2.86  CH4
+  CH4(g)          -17.77    -20.63   -2.86  CH4
   CO2(g)           -1.53     -3.00   -1.47  CO2
   CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-  H2(g)           -10.37    -13.52   -3.15  H2
+  H2(g)           -10.50    -13.65   -3.15  H2
   H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
   H2O(g)           -1.51     -0.00    1.51  H2O
-  O2(g)           -62.45    -65.35   -2.89  O2
-  O[18O](g)       -65.15    -68.05   -2.89  O[18O]
+  O2(g)           -62.18    -65.07   -2.89  O2
+  O[18O](g)       -64.88    -67.77   -2.89  O[18O]
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -10503,14 +10493,14 @@ Calcite                                     5.00e-04
 Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
 Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
 Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1   -7.2164e-12             0
+Alpha 18O HCO3-/H2O(l)                            1   -3.4417e-12             0
 Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
 Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1     -1.66e-09             0
+Alpha 18O CO3-2/H2O(l)                            1   -1.7483e-09             0
 Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
 Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
-Alpha 13C CH4(aq)/CO2(aq)                         1    4.4409e-13             0
-Alpha 14C CH4(aq)/CO2(aq)                         1    1.1102e-11             0
+Alpha 13C CH4(aq)/CO2(aq)                         1   -8.3267e-12             0
+Alpha 14C CH4(aq)/CO2(aq)                         1    8.2157e-12             0
 Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
 Alpha 13C Calcite/CO2(aq)                    1.0107        10.641        10.641
 Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
@@ -10535,9 +10525,9 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
                  Total alkalinity (eq/kg)  =   4.902e-03
                        Total CO2 (mol/kg)  =   5.840e-03
                          Temperature (°C)  =  25.00
-                  Electrical balance (eq)  =   5.720e-13
+                  Electrical balance (eq)  =   5.148e-13
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
-                               Iterations  =  51
+                               Iterations  = 123 (224 overall)
                                   Total H  = 1.110126e+02
                                   Total O  = 5.540996e+01
 
@@ -10549,8 +10539,8 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
    H3O+            1.111e-07   1.027e-07    -6.954    -6.989    -0.034      0.00
    OH-             1.063e-07   9.713e-08    -6.973    -7.013    -0.039     (0)  
    H2O             5.556e+01   9.980e-01     1.745    -0.001     0.000     18.07
-C(-4)         9.647e-22
-   CH4             9.647e-22   9.663e-22   -21.016   -21.015     0.001     (0)  
+C(-4)         9.563e-22
+   CH4             9.563e-22   9.579e-22   -21.019   -21.019     0.001     (0)  
 C(4)          5.840e-03
    HCO3-           4.703e-03   4.303e-03    -2.328    -2.366    -0.039     (0)  
    CO2             9.958e-04   9.974e-04    -3.002    -3.001     0.001     (0)  
@@ -10579,13 +10569,13 @@ Ca            2.451e-03
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    Ca[13C]O3       6.092e-08   6.102e-08    -7.215    -7.215     0.001     (0)  
    CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-H(0)          3.539e-14
-   H2              1.769e-14   1.772e-14   -13.752   -13.751     0.001     (0)  
+H(0)          3.531e-14
+   H2              1.766e-14   1.768e-14   -13.753   -13.752     0.001     (0)  
 O(0)          0.000e+00
-   O2              0.000e+00   0.000e+00   -64.880   -64.879     0.001     (0)  
-   O[18O]          0.000e+00   0.000e+00   -67.279   -67.278     0.001     (0)  
-[13C](-4)     1.069e-23
-   [13C]H4         1.069e-23   1.070e-23   -22.971   -22.971     0.001     (0)  
+   O2              0.000e+00   0.000e+00   -64.878   -64.877     0.001     (0)  
+   O[18O]          0.000e+00   0.000e+00   -67.277   -67.276     0.001     (0)  
+[13C](-4)     1.059e-23
+   [13C]H4         1.059e-23   1.061e-23   -22.975   -22.974     0.001     (0)  
 [13C](4)      6.515e-05
    H[13C]O3-       5.255e-05   4.807e-05    -4.279    -4.318    -0.039     (0)  
    [13C]O2         1.103e-05   1.105e-05    -4.957    -4.957     0.001     (0)  
@@ -10604,8 +10594,8 @@ O(0)          0.000e+00
    H[13C][18O]2O-   2.092e-10   1.914e-10    -9.679    -9.718    -0.039     (0)  
    H[13C]O[18O]2-   2.092e-10   1.914e-10    -9.679    -9.718    -0.039     (0)  
    [13C]O2[18O]-2   1.870e-10   1.310e-10    -9.728    -9.883    -0.155     (0)  
-[14C](-4)     4.369e-35
-   [14C]H4         4.369e-35   4.376e-35   -34.360   -34.359     0.001     (0)  
+[14C](-4)     4.331e-35
+   [14C]H4         4.331e-35   4.338e-35   -34.363   -34.363     0.001     (0)  
 [14C](4)      2.683e-16
    H[14C]O3-       2.167e-16   1.983e-16   -15.664   -15.703    -0.039     (0)  
    [14C]O2         4.510e-17   4.517e-17   -16.346   -16.345     0.001     (0)  
@@ -10634,8 +10624,8 @@ O(0)          0.000e+00
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
 [18O](0)      0.000e+00
-   O[18O]          0.000e+00   0.000e+00   -67.279   -67.278     0.001     (0)  
-   [18O]2          0.000e+00   0.000e+00   -70.280   -70.279     0.001     (0)  
+   O[18O]          0.000e+00   0.000e+00   -67.277   -67.276     0.001     (0)  
+   [18O]2          0.000e+00   0.000e+00   -70.278   -70.277     0.001     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
@@ -10663,14 +10653,14 @@ O(0)          0.000e+00
   CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
   CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
   Calcite          -0.01     -8.49   -8.48  CaCO3
-  CH4(g)          -18.15    -21.01   -2.86  CH4
+  CH4(g)          -18.16    -21.02   -2.86  CH4
   CO2(g)           -1.53     -3.00   -1.47  CO2
   CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
   H2(g)           -10.60    -13.75   -3.15  H2
   H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
   H2O(g)           -1.51     -0.00    1.51  H2O
-  O2(g)           -61.99    -64.88   -2.89  O2
-  O[18O](g)       -64.69    -67.58   -2.89  O[18O]
+  O2(g)           -61.98    -64.88   -2.89  O2
+  O[18O](g)       -64.68    -67.58   -2.89  O[18O]
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -10779,14 +10769,14 @@ Calcite                                     5.00e-04
 Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
 Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
 Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1   -4.3299e-12             0
+Alpha 18O HCO3-/H2O(l)                            1   -7.6605e-12             0
 Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
 Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1   -1.5635e-09             0
+Alpha 18O CO3-2/H2O(l)                            1    -1.722e-09             0
 Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
 Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
-Alpha 13C CH4(aq)/CO2(aq)                         1   -6.6613e-13             0
-Alpha 14C CH4(aq)/CO2(aq)                         1    1.7319e-11             0
+Alpha 13C CH4(aq)/CO2(aq)                         1    6.2172e-12             0
+Alpha 14C CH4(aq)/CO2(aq)                         1    8.2157e-12             0
 Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
 Alpha 13C Calcite/CO2(aq)                    1.0107        10.641        10.641
 Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
@@ -10804,16 +10794,16 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.989      Charge balance
-                                       pe  =  -1.736      Adjusted to redox equilibrium
+                                       pe  =  -1.814      Adjusted to redox equilibrium
                         Activity of water  =   0.998
                  Ionic strength (mol/kgw)  =   7.138e-03
                        Mass of water (kg)  =   9.971e-01
                  Total alkalinity (eq/kg)  =   4.902e-03
                        Total CO2 (mol/kg)  =   5.840e-03
                          Temperature (°C)  =  25.00
-                  Electrical balance (eq)  =   5.720e-13
+                  Electrical balance (eq)  =   5.148e-13
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
-                               Iterations  =  74 (175 overall)
+                               Iterations  =  66
                                   Total H  = 1.110126e+02
                                   Total O  = 5.540996e+01
 
@@ -10825,8 +10815,8 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
    H3O+            1.111e-07   1.027e-07    -6.954    -6.989    -0.034      0.00
    OH-             1.063e-07   9.713e-08    -6.973    -7.013    -0.039     (0)  
    H2O             5.556e+01   9.980e-01     1.745    -0.001     0.000     18.07
-C(-4)         2.387e-21
-   CH4             2.387e-21   2.391e-21   -20.622   -20.621     0.001     (0)  
+C(-4)         9.998e-21
+   CH4             9.998e-21   1.001e-20   -20.000   -19.999     0.001     (0)  
 C(4)          5.840e-03
    HCO3-           4.703e-03   4.303e-03    -2.328    -2.366    -0.039     (0)  
    CO2             9.958e-04   9.974e-04    -3.002    -3.001     0.001     (0)  
@@ -10855,13 +10845,13 @@ Ca            2.451e-03
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    Ca[13C]O3       6.092e-08   6.102e-08    -7.215    -7.215     0.001     (0)  
    CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-H(0)          4.438e-14
-   H2              2.219e-14   2.223e-14   -13.654   -13.653     0.001     (0)  
+H(0)          6.350e-14
+   H2              3.175e-14   3.180e-14   -13.498   -13.498     0.001     (0)  
 O(0)          0.000e+00
-   O2              0.000e+00   0.000e+00   -65.076   -65.076     0.001     (0)  
-   O[18O]          0.000e+00   0.000e+00   -67.475   -67.475     0.001     (0)  
-[13C](-4)     2.644e-23
-   [13C]H4         2.644e-23   2.648e-23   -22.578   -22.577     0.001     (0)  
+   O2              0.000e+00   0.000e+00   -65.387   -65.387     0.001     (0)  
+   O[18O]          0.000e+00   0.000e+00   -67.786   -67.786     0.001     (0)  
+[13C](-4)     1.107e-22
+   [13C]H4         1.107e-22   1.109e-22   -21.956   -21.955     0.001     (0)  
 [13C](4)      6.515e-05
    H[13C]O3-       5.255e-05   4.808e-05    -4.279    -4.318    -0.039     (0)  
    [13C]O2         1.103e-05   1.105e-05    -4.957    -4.957     0.001     (0)  
@@ -10880,8 +10870,8 @@ O(0)          0.000e+00
    H[13C][18O]2O-   2.092e-10   1.914e-10    -9.679    -9.718    -0.039     (0)  
    H[13C]O[18O]2-   2.092e-10   1.914e-10    -9.679    -9.718    -0.039     (0)  
    [13C]O2[18O]-2   1.871e-10   1.310e-10    -9.728    -9.883    -0.155     (0)  
-[14C](-4)     9.959e-35
-   [14C]H4         9.959e-35   9.975e-35   -34.002   -34.001     0.001     (0)  
+[14C](-4)     4.171e-34
+   [14C]H4         4.171e-34   4.178e-34   -33.380   -33.379     0.001     (0)  
 [14C](4)      2.472e-16
    H[14C]O3-       1.997e-16   1.827e-16   -15.700   -15.738    -0.039     (0)  
    [14C]O2         4.155e-17   4.161e-17   -16.381   -16.381     0.001     (0)  
@@ -10910,22 +10900,22 @@ O(0)          0.000e+00
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
 [18O](0)      0.000e+00
-   O[18O]          0.000e+00   0.000e+00   -67.475   -67.475     0.001     (0)  
-   [18O]2          0.000e+00   0.000e+00   -70.476   -70.476     0.001     (0)  
+   O[18O]          0.000e+00   0.000e+00   -67.786   -67.786     0.001     (0)  
+   [18O]2          0.000e+00   0.000e+00   -70.787   -70.787     0.001     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
   [13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
-  [13C]H4(g)      -19.72    -22.58   -2.86  [13C]H4
+  [13C]H4(g)      -19.09    -21.95   -2.86  [13C]H4
   [13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
   [13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
   [14C][18O]2(g)  -20.28    -21.78   -1.50  [14C][18O]2
-  [14C]H4(g)      -31.14    -34.00   -2.86  [14C]H4
+  [14C]H4(g)      -30.52    -33.38   -2.86  [14C]H4
   [14C]O2(g)      -14.91    -16.38   -1.47  [14C]O2
   [14C]O[18O](g)  -17.29    -19.08   -1.79  [14C]O[18O]
-  [18O]2(g)       -68.19    -70.48   -2.29  [18O]2
+  [18O]2(g)       -68.50    -70.79   -2.29  [18O]2
   C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
   Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
   Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
@@ -10939,14 +10929,14 @@ O(0)          0.000e+00
   CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
   CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
   Calcite          -0.01     -8.49   -8.48  CaCO3
-  CH4(g)          -17.76    -20.62   -2.86  CH4
+  CH4(g)          -17.14    -20.00   -2.86  CH4
   CO2(g)           -1.53     -3.00   -1.47  CO2
   CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-  H2(g)           -10.50    -13.65   -3.15  H2
+  H2(g)           -10.35    -13.50   -3.15  H2
   H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
   H2O(g)           -1.51     -0.00    1.51  H2O
-  O2(g)           -62.18    -65.08   -2.89  O2
-  O[18O](g)       -64.88    -67.78   -2.89  O[18O]
+  O2(g)           -62.49    -65.39   -2.89  O2
+  O[18O](g)       -65.19    -68.09   -2.89  O[18O]
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -11055,14 +11045,14 @@ Calcite                                     5.00e-04
 Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
 Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
 Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1   -2.7756e-12             0
+Alpha 18O HCO3-/H2O(l)                            1    -4.774e-12             0
 Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
 Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1   -1.7528e-09             0
+Alpha 18O CO3-2/H2O(l)                            1   -1.7052e-09             0
 Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
 Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
-Alpha 13C CH4(aq)/CO2(aq)                         1    9.3259e-12             0
-Alpha 14C CH4(aq)/CO2(aq)                         1     2.176e-11             0
+Alpha 13C CH4(aq)/CO2(aq)                         1    6.2172e-12             0
+Alpha 14C CH4(aq)/CO2(aq)                         1   -6.5503e-12             0
 Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
 Alpha 13C Calcite/CO2(aq)                    1.0107        10.641        10.641
 Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
@@ -11080,14 +11070,14 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.989      Charge balance
-                                       pe  =  -1.663      Adjusted to redox equilibrium
+                                       pe  =  -1.906      Adjusted to redox equilibrium
                         Activity of water  =   0.998
                  Ionic strength (mol/kgw)  =   7.138e-03
                        Mass of water (kg)  =   9.971e-01
                  Total alkalinity (eq/kg)  =   4.902e-03
                        Total CO2 (mol/kg)  =   5.840e-03
                          Temperature (°C)  =  25.00
-                  Electrical balance (eq)  =   5.720e-13
+                  Electrical balance (eq)  =   5.148e-13
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
                                Iterations  = 141 (242 overall)
                                   Total H  = 1.110126e+02
@@ -11101,8 +11091,8 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
    H3O+            1.111e-07   1.027e-07    -6.954    -6.989    -0.034      0.00
    OH-             1.063e-07   9.713e-08    -6.973    -7.013    -0.039     (0)  
    H2O             5.556e+01   9.980e-01     1.745    -0.001     0.000     18.07
-C(-4)         6.150e-22
-   CH4             6.150e-22   6.160e-22   -21.211   -21.210     0.001     (0)  
+C(-4)         5.495e-20
+   CH4             5.495e-20   5.504e-20   -19.260   -19.259     0.001     (0)  
 C(4)          5.840e-03
    HCO3-           4.703e-03   4.303e-03    -2.328    -2.366    -0.039     (0)  
    CO2             9.958e-04   9.974e-04    -3.002    -3.001     0.001     (0)  
@@ -11131,13 +11121,13 @@ Ca            2.451e-03
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    Ca[13C]O3       6.092e-08   6.102e-08    -7.215    -7.214     0.001     (0)  
    CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-H(0)          3.162e-14
-   H2              1.581e-14   1.584e-14   -13.801   -13.800     0.001     (0)  
+H(0)          9.722e-14
+   H2              4.861e-14   4.869e-14   -13.313   -13.313     0.001     (0)  
 O(0)          0.000e+00
-   O2              0.000e+00   0.000e+00   -64.782   -64.781     0.001     (0)  
-   O[18O]          0.000e+00   0.000e+00   -67.181   -67.180     0.001     (0)  
-[13C](-4)     6.812e-24
-   [13C]H4         6.812e-24   6.824e-24   -23.167   -23.166     0.001     (0)  
+   O2              0.000e+00   0.000e+00   -65.757   -65.757     0.001     (0)  
+   O[18O]          0.000e+00   0.000e+00   -68.156   -68.156     0.001     (0)  
+[13C](-4)     6.087e-22
+   [13C]H4         6.087e-22   6.097e-22   -21.216   -21.215     0.001     (0)  
 [13C](4)      6.515e-05
    H[13C]O3-       5.255e-05   4.808e-05    -4.279    -4.318    -0.039     (0)  
    [13C]O2         1.103e-05   1.105e-05    -4.957    -4.957     0.001     (0)  
@@ -11156,8 +11146,8 @@ O(0)          0.000e+00
    H[13C][18O]2O-   2.092e-10   1.914e-10    -9.679    -9.718    -0.039     (0)  
    H[13C]O[18O]2-   2.092e-10   1.914e-10    -9.679    -9.718    -0.039     (0)  
    [13C]O2[18O]-2   1.871e-10   1.311e-10    -9.728    -9.883    -0.155     (0)  
-[14C](-4)     2.364e-35
-   [14C]H4         2.364e-35   2.368e-35   -34.626   -34.626     0.001     (0)  
+[14C](-4)     2.112e-33
+   [14C]H4         2.112e-33   2.116e-33   -32.675   -32.675     0.001     (0)  
 [14C](4)      2.277e-16
    H[14C]O3-       1.839e-16   1.683e-16   -15.735   -15.774    -0.039     (0)  
    [14C]O2         3.827e-17   3.834e-17   -16.417   -16.416     0.001     (0)  
@@ -11186,22 +11176,22 @@ O(0)          0.000e+00
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
 [18O](0)      0.000e+00
-   O[18O]          0.000e+00   0.000e+00   -67.181   -67.180     0.001     (0)  
-   [18O]2          0.000e+00   0.000e+00   -70.182   -70.181     0.001     (0)  
+   O[18O]          0.000e+00   0.000e+00   -68.156   -68.156     0.001     (0)  
+   [18O]2          0.000e+00   0.000e+00   -71.157   -71.157     0.001     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
   [13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
-  [13C]H4(g)      -20.31    -23.17   -2.86  [13C]H4
+  [13C]H4(g)      -18.35    -21.21   -2.86  [13C]H4
   [13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
   [13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
   [14C][18O]2(g)  -20.31    -21.82   -1.50  [14C][18O]2
-  [14C]H4(g)      -31.77    -34.63   -2.86  [14C]H4
+  [14C]H4(g)      -29.81    -32.67   -2.86  [14C]H4
   [14C]O2(g)      -14.95    -16.42   -1.47  [14C]O2
   [14C]O[18O](g)  -17.33    -19.12   -1.79  [14C]O[18O]
-  [18O]2(g)       -67.89    -70.18   -2.29  [18O]2
+  [18O]2(g)       -68.87    -71.16   -2.29  [18O]2
   C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
   Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
   Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
@@ -11215,14 +11205,14 @@ O(0)          0.000e+00
   CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
   CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
   Calcite          -0.01     -8.49   -8.48  CaCO3
-  CH4(g)          -18.35    -21.21   -2.86  CH4
+  CH4(g)          -16.40    -19.26   -2.86  CH4
   CO2(g)           -1.53     -3.00   -1.47  CO2
   CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-  H2(g)           -10.65    -13.80   -3.15  H2
+  H2(g)           -10.16    -13.31   -3.15  H2
   H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
   H2O(g)           -1.51     -0.00    1.51  H2O
-  O2(g)           -61.89    -64.78   -2.89  O2
-  O[18O](g)       -64.59    -67.48   -2.89  O[18O]
+  O2(g)           -62.86    -65.76   -2.89  O2
+  O[18O](g)       -65.56    -68.46   -2.89  O[18O]
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -11331,14 +11321,14 @@ Calcite                                     5.00e-04
 Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
 Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
 Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1   -1.5543e-12             0
+Alpha 18O HCO3-/H2O(l)                            1   -4.4409e-13             0
 Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
 Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1   -1.6772e-09             0
+Alpha 18O CO3-2/H2O(l)                            1    -1.628e-09             0
 Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
 Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
-Alpha 13C CH4(aq)/CO2(aq)                         1    4.2188e-12             0
-Alpha 14C CH4(aq)/CO2(aq)                         1    2.2204e-13             0
+Alpha 13C CH4(aq)/CO2(aq)                         1    1.7764e-12             0
+Alpha 14C CH4(aq)/CO2(aq)                         1   -1.0214e-11             0
 Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
 Alpha 13C Calcite/CO2(aq)                    1.0107        10.641        10.641
 Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
@@ -11356,16 +11346,16 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.989      Charge balance
-                                       pe  =  -1.739      Adjusted to redox equilibrium
+                                       pe  =  -1.871      Adjusted to redox equilibrium
                         Activity of water  =   0.998
                  Ionic strength (mol/kgw)  =   7.138e-03
                        Mass of water (kg)  =   9.971e-01
                  Total alkalinity (eq/kg)  =   4.902e-03
                        Total CO2 (mol/kg)  =   5.840e-03
                          Temperature (°C)  =  25.00
-                  Electrical balance (eq)  =   5.720e-13
+                  Electrical balance (eq)  =   5.148e-13
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
-                               Iterations  =  85
+                               Iterations  =  84
                                   Total H  = 1.110126e+02
                                   Total O  = 5.540996e+01
 
@@ -11377,8 +11367,8 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
    H3O+            1.111e-07   1.027e-07    -6.954    -6.989    -0.034      0.00
    OH-             1.063e-07   9.713e-08    -6.973    -7.013    -0.039     (0)  
    H2O             5.556e+01   9.980e-01     1.745    -0.001     0.000     18.07
-C(-4)         2.532e-21
-   CH4             2.532e-21   2.536e-21   -20.597   -20.596     0.001     (0)  
+C(-4)         2.858e-20
+   CH4             2.858e-20   2.863e-20   -19.544   -19.543     0.001     (0)  
 C(4)          5.840e-03
    HCO3-           4.703e-03   4.303e-03    -2.328    -2.366    -0.039     (0)  
    CO2             9.958e-04   9.974e-04    -3.002    -3.001     0.001     (0)  
@@ -11407,13 +11397,13 @@ Ca            2.451e-03
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    Ca[13C]O3       6.093e-08   6.103e-08    -7.215    -7.214     0.001     (0)  
    CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-H(0)          4.504e-14
-   H2              2.252e-14   2.256e-14   -13.647   -13.647     0.001     (0)  
+H(0)          8.256e-14
+   H2              4.128e-14   4.135e-14   -13.384   -13.384     0.001     (0)  
 O(0)          0.000e+00
-   O2              0.000e+00   0.000e+00   -65.089   -65.088     0.001     (0)  
-   O[18O]          0.000e+00   0.000e+00   -67.488   -67.487     0.001     (0)  
-[13C](-4)     2.805e-23
-   [13C]H4         2.805e-23   2.810e-23   -22.552   -22.551     0.001     (0)  
+   O2              0.000e+00   0.000e+00   -65.615   -65.615     0.001     (0)  
+   O[18O]          0.000e+00   0.000e+00   -68.014   -68.014     0.001     (0)  
+[13C](-4)     3.166e-22
+   [13C]H4         3.166e-22   3.172e-22   -21.499   -21.499     0.001     (0)  
 [13C](4)      6.516e-05
    H[13C]O3-       5.256e-05   4.808e-05    -4.279    -4.318    -0.039     (0)  
    [13C]O2         1.103e-05   1.105e-05    -4.957    -4.957     0.001     (0)  
@@ -11432,8 +11422,8 @@ O(0)          0.000e+00
    H[13C][18O]2O-   2.092e-10   1.914e-10    -9.679    -9.718    -0.039     (0)  
    H[13C]O[18O]2-   2.092e-10   1.914e-10    -9.679    -9.718    -0.039     (0)  
    [13C]O2[18O]-2   1.871e-10   1.311e-10    -9.728    -9.883    -0.155     (0)  
-[14C](-4)     8.965e-35
-   [14C]H4         8.965e-35   8.980e-35   -34.047   -34.047     0.001     (0)  
+[14C](-4)     1.012e-33
+   [14C]H4         1.012e-33   1.014e-33   -32.995   -32.994     0.001     (0)  
 [14C](4)      2.098e-16
    H[14C]O3-       1.694e-16   1.550e-16   -15.771   -15.810    -0.039     (0)  
    [14C]O2         3.526e-17   3.532e-17   -16.453   -16.452     0.001     (0)  
@@ -11462,22 +11452,22 @@ O(0)          0.000e+00
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
 [18O](0)      0.000e+00
-   O[18O]          0.000e+00   0.000e+00   -67.488   -67.487     0.001     (0)  
-   [18O]2          0.000e+00   0.000e+00   -70.489   -70.488     0.001     (0)  
+   O[18O]          0.000e+00   0.000e+00   -68.014   -68.014     0.001     (0)  
+   [18O]2          0.000e+00   0.000e+00   -71.015   -71.015     0.001     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
   [13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
-  [13C]H4(g)      -19.69    -22.55   -2.86  [13C]H4
+  [13C]H4(g)      -18.64    -21.50   -2.86  [13C]H4
   [13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
   [13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
   [14C][18O]2(g)  -20.35    -21.85   -1.50  [14C][18O]2
-  [14C]H4(g)      -31.19    -34.05   -2.86  [14C]H4
+  [14C]H4(g)      -30.13    -32.99   -2.86  [14C]H4
   [14C]O2(g)      -14.98    -16.45   -1.47  [14C]O2
   [14C]O[18O](g)  -17.36    -19.15   -1.79  [14C]O[18O]
-  [18O]2(g)       -68.20    -70.49   -2.29  [18O]2
+  [18O]2(g)       -68.72    -71.01   -2.29  [18O]2
   C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
   Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
   Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
@@ -11491,14 +11481,14 @@ O(0)          0.000e+00
   CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
   CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
   Calcite          -0.01     -8.49   -8.48  CaCO3
-  CH4(g)          -17.74    -20.60   -2.86  CH4
+  CH4(g)          -16.68    -19.54   -2.86  CH4
   CO2(g)           -1.53     -3.00   -1.47  CO2
   CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-  H2(g)           -10.50    -13.65   -3.15  H2
+  H2(g)           -10.23    -13.38   -3.15  H2
   H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
   H2O(g)           -1.51     -0.00    1.51  H2O
-  O2(g)           -62.20    -65.09   -2.89  O2
-  O[18O](g)       -64.90    -67.79   -2.89  O[18O]
+  O2(g)           -62.72    -65.61   -2.89  O2
+  O[18O](g)       -65.42    -68.31   -2.89  O[18O]
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -11607,14 +11597,14 @@ Calcite                                     5.00e-04
 Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
 Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
 Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1   -3.4417e-12             0
+Alpha 18O HCO3-/H2O(l)                            1   -3.6637e-12             0
 Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
 Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1    -1.719e-09             0
+Alpha 18O CO3-2/H2O(l)                            1   -1.7163e-09             0
 Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
 Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
-Alpha 13C CH4(aq)/CO2(aq)                         1    2.8866e-12             0
-Alpha 14C CH4(aq)/CO2(aq)                         1   -7.5495e-12             0
+Alpha 13C CH4(aq)/CO2(aq)                         1    9.3259e-12             0
+Alpha 14C CH4(aq)/CO2(aq)                         1    1.3323e-11             0
 Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
 Alpha 13C Calcite/CO2(aq)                    1.0107        10.641        10.641
 Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
@@ -11632,16 +11622,16 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.989      Charge balance
-                                       pe  =  -1.898      Adjusted to redox equilibrium
+                                       pe  =  -1.946      Adjusted to redox equilibrium
                         Activity of water  =   0.998
                  Ionic strength (mol/kgw)  =   7.138e-03
                        Mass of water (kg)  =   9.971e-01
                  Total alkalinity (eq/kg)  =   4.902e-03
                        Total CO2 (mol/kg)  =   5.840e-03
                          Temperature (°C)  =  25.00
-                  Electrical balance (eq)  =   5.720e-13
+                  Electrical balance (eq)  =   5.148e-13
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
-                               Iterations  =  62
+                               Iterations  = 111 (212 overall)
                                   Total H  = 1.110126e+02
                                   Total O  = 5.540996e+01
 
@@ -11653,8 +11643,8 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
    H3O+            1.111e-07   1.027e-07    -6.954    -6.989    -0.034      0.00
    OH-             1.063e-07   9.713e-08    -6.973    -7.013    -0.039     (0)  
    H2O             5.556e+01   9.980e-01     1.745    -0.001     0.000     18.07
-C(-4)         4.671e-20
-   CH4             4.671e-20   4.679e-20   -19.331   -19.330     0.001     (0)  
+C(-4)         1.148e-19
+   CH4             1.148e-19   1.149e-19   -18.940   -18.940     0.001     (0)  
 C(4)          5.840e-03
    HCO3-           4.703e-03   4.303e-03    -2.328    -2.366    -0.039     (0)  
    CO2             9.958e-04   9.974e-04    -3.002    -3.001     0.001     (0)  
@@ -11683,13 +11673,13 @@ Ca            2.451e-03
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    Ca[13C]O3       6.093e-08   6.103e-08    -7.215    -7.214     0.001     (0)  
    CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-H(0)          9.335e-14
-   H2              4.668e-14   4.675e-14   -13.331   -13.330     0.001     (0)  
+H(0)          1.169e-13
+   H2              5.844e-14   5.853e-14   -13.233   -13.233     0.001     (0)  
 O(0)          0.000e+00
-   O2              0.000e+00   0.000e+00   -65.722   -65.721     0.001     (0)  
-   O[18O]          0.000e+00   0.000e+00   -68.121   -68.120     0.001     (0)  
-[13C](-4)     5.175e-22
-   [13C]H4         5.175e-22   5.184e-22   -21.286   -21.285     0.001     (0)  
+   O2              0.000e+00   0.000e+00   -65.917   -65.917     0.001     (0)  
+   O[18O]          0.000e+00   0.000e+00   -68.316   -68.316     0.001     (0)  
+[13C](-4)     1.271e-21
+   [13C]H4         1.271e-21   1.273e-21   -20.896   -20.895     0.001     (0)  
 [13C](4)      6.516e-05
    H[13C]O3-       5.256e-05   4.808e-05    -4.279    -4.318    -0.039     (0)  
    [13C]O2         1.103e-05   1.105e-05    -4.957    -4.957     0.001     (0)  
@@ -11708,8 +11698,8 @@ O(0)          0.000e+00
    H[13C][18O]2O-   2.092e-10   1.914e-10    -9.679    -9.718    -0.039     (0)  
    H[13C]O[18O]2-   2.092e-10   1.914e-10    -9.679    -9.718    -0.039     (0)  
    [13C]O2[18O]-2   1.871e-10   1.311e-10    -9.728    -9.883    -0.155     (0)  
-[14C](-4)     1.524e-33
-   [14C]H4         1.524e-33   1.526e-33   -32.817   -32.816     0.001     (0)  
+[14C](-4)     3.743e-33
+   [14C]H4         3.743e-33   3.749e-33   -32.427   -32.426     0.001     (0)  
 [14C](4)      1.932e-16
    H[14C]O3-       1.561e-16   1.428e-16   -15.807   -15.845    -0.039     (0)  
    [14C]O2         3.248e-17   3.253e-17   -16.488   -16.488     0.001     (0)  
@@ -11738,22 +11728,22 @@ O(0)          0.000e+00
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
 [18O](0)      0.000e+00
-   O[18O]          0.000e+00   0.000e+00   -68.121   -68.120     0.001     (0)  
-   [18O]2          0.000e+00   0.000e+00   -71.122   -71.121     0.001     (0)  
+   O[18O]          0.000e+00   0.000e+00   -68.316   -68.316     0.001     (0)  
+   [18O]2          0.000e+00   0.000e+00   -71.317   -71.317     0.001     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
   [13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
-  [13C]H4(g)      -18.43    -21.29   -2.86  [13C]H4
+  [13C]H4(g)      -18.04    -20.90   -2.86  [13C]H4
   [13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
   [13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
   [14C][18O]2(g)  -20.38    -21.89   -1.50  [14C][18O]2
-  [14C]H4(g)      -29.96    -32.82   -2.86  [14C]H4
+  [14C]H4(g)      -29.57    -32.43   -2.86  [14C]H4
   [14C]O2(g)      -15.02    -16.49   -1.47  [14C]O2
   [14C]O[18O](g)  -17.40    -19.19   -1.79  [14C]O[18O]
-  [18O]2(g)       -68.83    -71.12   -2.29  [18O]2
+  [18O]2(g)       -69.03    -71.32   -2.29  [18O]2
   C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
   Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
   Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
@@ -11767,14 +11757,14 @@ O(0)          0.000e+00
   CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
   CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
   Calcite          -0.01     -8.49   -8.48  CaCO3
-  CH4(g)          -16.47    -19.33   -2.86  CH4
+  CH4(g)          -16.08    -18.94   -2.86  CH4
   CO2(g)           -1.53     -3.00   -1.47  CO2
   CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-  H2(g)           -10.18    -13.33   -3.15  H2
+  H2(g)           -10.08    -13.23   -3.15  H2
   H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
   H2O(g)           -1.51     -0.00    1.51  H2O
-  O2(g)           -62.83    -65.72   -2.89  O2
-  O[18O](g)       -65.53    -68.42   -2.89  O[18O]
+  O2(g)           -63.02    -65.92   -2.89  O2
+  O[18O](g)       -65.72    -68.62   -2.89  O[18O]
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -11883,14 +11873,14 @@ Calcite                                     5.00e-04
 Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
 Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
 Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1   -5.4401e-12             0
+Alpha 18O HCO3-/H2O(l)                            1   -1.7764e-12             0
 Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
 Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1   -1.7465e-09             0
+Alpha 18O CO3-2/H2O(l)                            1   -1.6752e-09             0
 Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
 Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
-Alpha 13C CH4(aq)/CO2(aq)                         1   -6.2172e-12             0
-Alpha 14C CH4(aq)/CO2(aq)                         1    6.2172e-12             0
+Alpha 13C CH4(aq)/CO2(aq)                         1    1.1102e-12             0
+Alpha 14C CH4(aq)/CO2(aq)                         1   -1.7431e-11             0
 Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
 Alpha 13C Calcite/CO2(aq)                    1.0107        10.641        10.641
 Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
@@ -11908,16 +11898,16 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.989      Charge balance
-                                       pe  =  -1.856      Adjusted to redox equilibrium
+                                       pe  =  -1.891      Adjusted to redox equilibrium
                         Activity of water  =   0.998
                  Ionic strength (mol/kgw)  =   7.138e-03
                        Mass of water (kg)  =   9.971e-01
                  Total alkalinity (eq/kg)  =   4.902e-03
                        Total CO2 (mol/kg)  =   5.840e-03
                          Temperature (°C)  =  25.00
-                  Electrical balance (eq)  =   5.720e-13
+                  Electrical balance (eq)  =   5.148e-13
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
-                               Iterations  = 120 (221 overall)
+                               Iterations  = 112 (213 overall)
                                   Total H  = 1.110126e+02
                                   Total O  = 5.540996e+01
 
@@ -11929,8 +11919,8 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
    H3O+            1.111e-07   1.027e-07    -6.954    -6.989    -0.034      0.00
    OH-             1.063e-07   9.713e-08    -6.973    -7.013    -0.039     (0)  
    H2O             5.556e+01   9.980e-01     1.745    -0.001     0.000     18.07
-C(-4)         2.172e-20
-   CH4             2.172e-20   2.176e-20   -19.663   -19.662     0.001     (0)  
+C(-4)         4.148e-20
+   CH4             4.148e-20   4.155e-20   -19.382   -19.381     0.001     (0)  
 C(4)          5.840e-03
    HCO3-           4.703e-03   4.303e-03    -2.328    -2.366    -0.039     (0)  
    CO2             9.958e-04   9.974e-04    -3.002    -3.001     0.001     (0)  
@@ -11959,13 +11949,13 @@ Ca            2.451e-03
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    Ca[13C]O3       6.093e-08   6.103e-08    -7.215    -7.214     0.001     (0)  
    CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-H(0)          7.709e-14
-   H2              3.854e-14   3.861e-14   -13.414   -13.413     0.001     (0)  
+H(0)          9.062e-14
+   H2              4.531e-14   4.538e-14   -13.344   -13.343     0.001     (0)  
 O(0)          0.000e+00
-   O2              0.000e+00   0.000e+00   -65.556   -65.555     0.001     (0)  
-   O[18O]          0.000e+00   0.000e+00   -67.955   -67.954     0.001     (0)  
-[13C](-4)     2.407e-22
-   [13C]H4         2.407e-22   2.411e-22   -21.619   -21.618     0.001     (0)  
+   O2              0.000e+00   0.000e+00   -65.696   -65.696     0.001     (0)  
+   O[18O]          0.000e+00   0.000e+00   -68.095   -68.095     0.001     (0)  
+[13C](-4)     4.596e-22
+   [13C]H4         4.596e-22   4.603e-22   -21.338   -21.337     0.001     (0)  
 [13C](4)      6.516e-05
    H[13C]O3-       5.256e-05   4.809e-05    -4.279    -4.318    -0.039     (0)  
    [13C]O2         1.103e-05   1.105e-05    -4.957    -4.957     0.001     (0)  
@@ -11984,8 +11974,8 @@ O(0)          0.000e+00
    H[13C][18O]2O-   2.092e-10   1.914e-10    -9.679    -9.718    -0.039     (0)  
    H[13C]O[18O]2-   2.092e-10   1.914e-10    -9.679    -9.718    -0.039     (0)  
    [13C]O2[18O]-2   1.871e-10   1.311e-10    -9.728    -9.882    -0.155     (0)  
-[14C](-4)     6.528e-34
-   [14C]H4         6.528e-34   6.538e-34   -33.185   -33.185     0.001     (0)  
+[14C](-4)     1.246e-33
+   [14C]H4         1.246e-33   1.249e-33   -32.904   -32.904     0.001     (0)  
 [14C](4)      1.780e-16
    H[14C]O3-       1.438e-16   1.316e-16   -15.842   -15.881    -0.039     (0)  
    [14C]O2         2.992e-17   2.997e-17   -16.524   -16.523     0.001     (0)  
@@ -12014,22 +12004,22 @@ O(0)          0.000e+00
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
 [18O](0)      0.000e+00
-   O[18O]          0.000e+00   0.000e+00   -67.955   -67.954     0.001     (0)  
-   [18O]2          0.000e+00   0.000e+00   -70.956   -70.955     0.001     (0)  
+   O[18O]          0.000e+00   0.000e+00   -68.095   -68.095     0.001     (0)  
+   [18O]2          0.000e+00   0.000e+00   -71.096   -71.096     0.001     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
   [13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
-  [13C]H4(g)      -18.76    -21.62   -2.86  [13C]H4
+  [13C]H4(g)      -18.48    -21.34   -2.86  [13C]H4
   [13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
   [13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
   [14C][18O]2(g)  -20.42    -21.92   -1.50  [14C][18O]2
-  [14C]H4(g)      -30.32    -33.18   -2.86  [14C]H4
+  [14C]H4(g)      -30.04    -32.90   -2.86  [14C]H4
   [14C]O2(g)      -15.05    -16.52   -1.47  [14C]O2
   [14C]O[18O](g)  -17.44    -19.22   -1.79  [14C]O[18O]
-  [18O]2(g)       -68.66    -70.96   -2.29  [18O]2
+  [18O]2(g)       -68.81    -71.10   -2.29  [18O]2
   C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
   Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
   Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
@@ -12043,14 +12033,14 @@ O(0)          0.000e+00
   CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
   CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
   Calcite          -0.01     -8.49   -8.48  CaCO3
-  CH4(g)          -16.80    -19.66   -2.86  CH4
+  CH4(g)          -16.52    -19.38   -2.86  CH4
   CO2(g)           -1.53     -3.00   -1.47  CO2
   CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-  H2(g)           -10.26    -13.41   -3.15  H2
+  H2(g)           -10.19    -13.34   -3.15  H2
   H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
   H2O(g)           -1.51     -0.00    1.51  H2O
-  O2(g)           -62.66    -65.56   -2.89  O2
-  O[18O](g)       -65.36    -68.26   -2.89  O[18O]
+  O2(g)           -62.80    -65.70   -2.89  O2
+  O[18O](g)       -65.50    -68.40   -2.89  O[18O]
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -12159,14 +12149,14 @@ Calcite                                     5.00e-04
 Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
 Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
 Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1   -3.4417e-12             0
+Alpha 18O HCO3-/H2O(l)                            1   -3.2196e-12             0
 Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
 Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1   -1.7226e-09             0
+Alpha 18O CO3-2/H2O(l)                            1   -1.8509e-09             0
 Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
 Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
-Alpha 13C CH4(aq)/CO2(aq)                         1    6.2172e-12             0
-Alpha 14C CH4(aq)/CO2(aq)                         1    3.9968e-12             0
+Alpha 13C CH4(aq)/CO2(aq)                         1   -4.1078e-12             0
+Alpha 14C CH4(aq)/CO2(aq)                         1   -2.2204e-12             0
 Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
 Alpha 13C Calcite/CO2(aq)                    1.0107        10.641        10.641
 Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
@@ -12184,16 +12174,16 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.989      Charge balance
-                                       pe  =  -1.653      Adjusted to redox equilibrium
+                                       pe  =  -1.737      Adjusted to redox equilibrium
                         Activity of water  =   0.998
                  Ionic strength (mol/kgw)  =   7.138e-03
                        Mass of water (kg)  =   9.971e-01
                  Total alkalinity (eq/kg)  =   4.902e-03
                        Total CO2 (mol/kg)  =   5.840e-03
                          Temperature (°C)  =  25.00
-                  Electrical balance (eq)  =   5.720e-13
+                  Electrical balance (eq)  =   5.148e-13
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
-                               Iterations  =  84
+                               Iterations  =  88
                                   Total H  = 1.110126e+02
                                   Total O  = 5.540996e+01
 
@@ -12205,8 +12195,8 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
    H3O+            1.111e-07   1.027e-07    -6.954    -6.989    -0.034      0.00
    OH-             1.063e-07   9.713e-08    -6.973    -7.013    -0.039     (0)  
    H2O             5.556e+01   9.980e-01     1.745    -0.001     0.000     18.07
-C(-4)         5.161e-22
-   CH4             5.161e-22   5.170e-22   -21.287   -21.287     0.001     (0)  
+C(-4)         2.405e-21
+   CH4             2.405e-21   2.409e-21   -20.619   -20.618     0.001     (0)  
 C(4)          5.840e-03
    HCO3-           4.703e-03   4.303e-03    -2.328    -2.366    -0.039     (0)  
    CO2             9.958e-04   9.974e-04    -3.002    -3.001     0.001     (0)  
@@ -12235,13 +12225,13 @@ Ca            2.451e-03
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    Ca[13C]O3       6.094e-08   6.104e-08    -7.215    -7.214     0.001     (0)  
    CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-H(0)          3.027e-14
-   H2              1.513e-14   1.516e-14   -13.820   -13.819     0.001     (0)  
+H(0)          4.447e-14
+   H2              2.223e-14   2.227e-14   -13.653   -13.652     0.001     (0)  
 O(0)          0.000e+00
-   O2              0.000e+00   0.000e+00   -64.744   -64.743     0.001     (0)  
-   O[18O]          0.000e+00   0.000e+00   -67.143   -67.142     0.001     (0)  
-[13C](-4)     5.718e-24
-   [13C]H4         5.718e-24   5.728e-24   -23.243   -23.242     0.001     (0)  
+   O2              0.000e+00   0.000e+00   -65.078   -65.077     0.001     (0)  
+   O[18O]          0.000e+00   0.000e+00   -67.477   -67.476     0.001     (0)  
+[13C](-4)     2.665e-23
+   [13C]H4         2.665e-23   2.669e-23   -22.574   -22.574     0.001     (0)  
 [13C](4)      6.517e-05
    H[13C]O3-       5.256e-05   4.809e-05    -4.279    -4.318    -0.039     (0)  
    [13C]O2         1.103e-05   1.105e-05    -4.957    -4.957     0.001     (0)  
@@ -12260,8 +12250,8 @@ O(0)          0.000e+00
    H[13C][18O]2O-   2.092e-10   1.914e-10    -9.679    -9.718    -0.039     (0)  
    H[13C]O[18O]2-   2.092e-10   1.914e-10    -9.679    -9.718    -0.039     (0)  
    [13C]O2[18O]-2   1.871e-10   1.311e-10    -9.728    -9.882    -0.155     (0)  
-[14C](-4)     1.429e-35
-   [14C]H4         1.429e-35   1.431e-35   -34.845   -34.844     0.001     (0)  
+[14C](-4)     6.658e-35
+   [14C]H4         6.658e-35   6.669e-35   -34.177   -34.176     0.001     (0)  
 [14C](4)      1.640e-16
    H[14C]O3-       1.325e-16   1.212e-16   -15.878   -15.917    -0.039     (0)  
    [14C]O2         2.757e-17   2.761e-17   -16.560   -16.559     0.001     (0)  
@@ -12290,22 +12280,22 @@ O(0)          0.000e+00
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
 [18O](0)      0.000e+00
-   O[18O]          0.000e+00   0.000e+00   -67.143   -67.142     0.001     (0)  
-   [18O]2          0.000e+00   0.000e+00   -70.144   -70.143     0.001     (0)  
+   O[18O]          0.000e+00   0.000e+00   -67.477   -67.476     0.001     (0)  
+   [18O]2          0.000e+00   0.000e+00   -70.478   -70.477     0.001     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
   [13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
-  [13C]H4(g)      -20.38    -23.24   -2.86  [13C]H4
+  [13C]H4(g)      -19.71    -22.57   -2.86  [13C]H4
   [13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
   [13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
   [14C][18O]2(g)  -20.46    -21.96   -1.50  [14C][18O]2
-  [14C]H4(g)      -31.98    -34.84   -2.86  [14C]H4
+  [14C]H4(g)      -31.32    -34.18   -2.86  [14C]H4
   [14C]O2(g)      -15.09    -16.56   -1.47  [14C]O2
   [14C]O[18O](g)  -17.47    -19.26   -1.79  [14C]O[18O]
-  [18O]2(g)       -67.85    -70.14   -2.29  [18O]2
+  [18O]2(g)       -68.19    -70.48   -2.29  [18O]2
   C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
   Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
   Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
@@ -12319,14 +12309,14 @@ O(0)          0.000e+00
   CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
   CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
   Calcite          -0.01     -8.49   -8.48  CaCO3
-  CH4(g)          -18.43    -21.29   -2.86  CH4
+  CH4(g)          -17.76    -20.62   -2.86  CH4
   CO2(g)           -1.53     -3.00   -1.47  CO2
   CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-  H2(g)           -10.67    -13.82   -3.15  H2
+  H2(g)           -10.50    -13.65   -3.15  H2
   H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
   H2O(g)           -1.51     -0.00    1.51  H2O
-  O2(g)           -61.85    -64.74   -2.89  O2
-  O[18O](g)       -64.55    -67.44   -2.89  O[18O]
+  O2(g)           -62.18    -65.08   -2.89  O2
+  O[18O](g)       -64.88    -67.78   -2.89  O[18O]
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -12435,14 +12425,14 @@ Calcite                                     5.00e-04
 Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
 Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
 Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1   -2.9976e-12             0
+Alpha 18O HCO3-/H2O(l)                            1   -3.8858e-12             0
 Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
 Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1   -1.7342e-09             0
+Alpha 18O CO3-2/H2O(l)                            1   -1.6541e-09             0
 Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
 Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
-Alpha 13C CH4(aq)/CO2(aq)                         1     1.954e-11             0
-Alpha 14C CH4(aq)/CO2(aq)                         1    1.3323e-12             0
+Alpha 13C CH4(aq)/CO2(aq)                         1   -4.2188e-12             0
+Alpha 14C CH4(aq)/CO2(aq)                         1    1.9984e-12             0
 Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
 Alpha 13C Calcite/CO2(aq)                    1.0107        10.641        10.641
 Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
@@ -12460,16 +12450,16 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.989      Charge balance
-                                       pe  =  -1.729      Adjusted to redox equilibrium
+                                       pe  =  -1.840      Adjusted to redox equilibrium
                         Activity of water  =   0.998
                  Ionic strength (mol/kgw)  =   7.138e-03
                        Mass of water (kg)  =   9.971e-01
                  Total alkalinity (eq/kg)  =   4.902e-03
                        Total CO2 (mol/kg)  =   5.840e-03
                          Temperature (°C)  =  25.00
-                  Electrical balance (eq)  =   5.720e-13
+                  Electrical balance (eq)  =   5.148e-13
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
-                               Iterations  = 130 (231 overall)
+                               Iterations  =  96
                                   Total H  = 1.110126e+02
                                   Total O  = 5.540996e+01
 
@@ -12481,8 +12471,8 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
    H3O+            1.111e-07   1.027e-07    -6.954    -6.989    -0.034      0.00
    OH-             1.063e-07   9.713e-08    -6.973    -7.013    -0.039     (0)  
    H2O             5.556e+01   9.980e-01     1.745    -0.001     0.000     18.07
-C(-4)         2.072e-21
-   CH4             2.072e-21   2.075e-21   -20.684   -20.683     0.001     (0)  
+C(-4)         1.624e-20
+   CH4             1.624e-20   1.627e-20   -19.789   -19.789     0.001     (0)  
 C(4)          5.840e-03
    HCO3-           4.703e-03   4.303e-03    -2.328    -2.366    -0.039     (0)  
    CO2             9.958e-04   9.974e-04    -3.002    -3.001     0.001     (0)  
@@ -12511,13 +12501,13 @@ Ca            2.451e-03
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    Ca[13C]O3       6.094e-08   6.104e-08    -7.215    -7.214     0.001     (0)  
    CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-H(0)          4.284e-14
-   H2              2.142e-14   2.146e-14   -13.669   -13.668     0.001     (0)  
+H(0)          7.168e-14
+   H2              3.584e-14   3.590e-14   -13.446   -13.445     0.001     (0)  
 O(0)          0.000e+00
-   O2              0.000e+00   0.000e+00   -65.046   -65.045     0.001     (0)  
-   O[18O]          0.000e+00   0.000e+00   -67.445   -67.444     0.001     (0)  
-[13C](-4)     2.296e-23
-   [13C]H4         2.296e-23   2.299e-23   -22.639   -22.638     0.001     (0)  
+   O2              0.000e+00   0.000e+00   -65.493   -65.492     0.001     (0)  
+   O[18O]          0.000e+00   0.000e+00   -67.892   -67.891     0.001     (0)  
+[13C](-4)     1.799e-22
+   [13C]H4         1.799e-22   1.802e-22   -21.745   -21.744     0.001     (0)  
 [13C](4)      6.517e-05
    H[13C]O3-       5.257e-05   4.809e-05    -4.279    -4.318    -0.039     (0)  
    [13C]O2         1.103e-05   1.105e-05    -4.957    -4.957     0.001     (0)  
@@ -12536,8 +12526,8 @@ O(0)          0.000e+00
    H[13C][18O]2O-   2.093e-10   1.914e-10    -9.679    -9.718    -0.039     (0)  
    H[13C]O[18O]2-   2.093e-10   1.914e-10    -9.679    -9.718    -0.039     (0)  
    [13C]O2[18O]-2   1.871e-10   1.311e-10    -9.728    -9.882    -0.155     (0)  
-[14C](-4)     5.284e-35
-   [14C]H4         5.284e-35   5.293e-35   -34.277   -34.276     0.001     (0)  
+[14C](-4)     4.141e-34
+   [14C]H4         4.141e-34   4.148e-34   -33.383   -33.382     0.001     (0)  
 [14C](4)      1.511e-16
    H[14C]O3-       1.220e-16   1.117e-16   -15.913   -15.952    -0.039     (0)  
    [14C]O2         2.539e-17   2.544e-17   -16.595   -16.595     0.001     (0)  
@@ -12566,22 +12556,22 @@ O(0)          0.000e+00
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
 [18O](0)      0.000e+00
-   O[18O]          0.000e+00   0.000e+00   -67.445   -67.444     0.001     (0)  
-   [18O]2          0.000e+00   0.000e+00   -70.446   -70.445     0.001     (0)  
+   O[18O]          0.000e+00   0.000e+00   -67.892   -67.891     0.001     (0)  
+   [18O]2          0.000e+00   0.000e+00   -70.893   -70.892     0.001     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
   [13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
-  [13C]H4(g)      -19.78    -22.64   -2.86  [13C]H4
+  [13C]H4(g)      -18.88    -21.74   -2.86  [13C]H4
   [13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
   [13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
   [14C][18O]2(g)  -20.49    -21.99   -1.50  [14C][18O]2
-  [14C]H4(g)      -31.42    -34.28   -2.86  [14C]H4
+  [14C]H4(g)      -30.52    -33.38   -2.86  [14C]H4
   [14C]O2(g)      -15.13    -16.59   -1.47  [14C]O2
   [14C]O[18O](g)  -17.51    -19.29   -1.79  [14C]O[18O]
-  [18O]2(g)       -68.15    -70.44   -2.29  [18O]2
+  [18O]2(g)       -68.60    -70.89   -2.29  [18O]2
   C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
   Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
   Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
@@ -12595,14 +12585,14 @@ O(0)          0.000e+00
   CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
   CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
   Calcite          -0.01     -8.49   -8.48  CaCO3
-  CH4(g)          -17.82    -20.68   -2.86  CH4
+  CH4(g)          -16.93    -19.79   -2.86  CH4
   CO2(g)           -1.53     -3.00   -1.47  CO2
   CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-  H2(g)           -10.52    -13.67   -3.15  H2
+  H2(g)           -10.29    -13.44   -3.15  H2
   H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
   H2O(g)           -1.51     -0.00    1.51  H2O
-  O2(g)           -62.15    -65.04   -2.89  O2
-  O[18O](g)       -64.85    -67.74   -2.89  O[18O]
+  O2(g)           -62.60    -65.49   -2.89  O2
+  O[18O](g)       -65.30    -68.19   -2.89  O[18O]
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -12711,14 +12701,14 @@ Calcite                                     5.00e-04
 Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
 Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
 Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1   -2.9976e-12             0
+Alpha 18O HCO3-/H2O(l)                            1    -4.774e-12             0
 Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
 Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1   -1.7574e-09             0
+Alpha 18O CO3-2/H2O(l)                            1   -1.6568e-09             0
 Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
 Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
-Alpha 13C CH4(aq)/CO2(aq)                         1    2.8866e-12             0
-Alpha 14C CH4(aq)/CO2(aq)                         1   -7.4385e-12             0
+Alpha 13C CH4(aq)/CO2(aq)                         1   -7.9936e-12             0
+Alpha 14C CH4(aq)/CO2(aq)                         1    2.2204e-12             0
 Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
 Alpha 13C Calcite/CO2(aq)                    1.0107        10.641        10.641
 Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
@@ -12736,16 +12726,16 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.989      Charge balance
-                                       pe  =  -1.658      Adjusted to redox equilibrium
+                                       pe  =  -1.803      Adjusted to redox equilibrium
                         Activity of water  =   0.998
                  Ionic strength (mol/kgw)  =   7.138e-03
                        Mass of water (kg)  =   9.971e-01
                  Total alkalinity (eq/kg)  =   4.902e-03
                        Total CO2 (mol/kg)  =   5.840e-03
                          Temperature (°C)  =  25.00
-                  Electrical balance (eq)  =   5.720e-13
+                  Electrical balance (eq)  =   6.468e-13
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
-                               Iterations  =  69 (170 overall)
+                               Iterations  =  50
                                   Total H  = 1.110126e+02
                                   Total O  = 5.540996e+01
 
@@ -12757,8 +12747,8 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
    H3O+            1.111e-07   1.027e-07    -6.954    -6.989    -0.034      0.00
    OH-             1.063e-07   9.713e-08    -6.973    -7.013    -0.039     (0)  
    H2O             5.556e+01   9.980e-01     1.745    -0.001     0.000     18.07
-C(-4)         5.618e-22
-   CH4             5.618e-22   5.628e-22   -21.250   -21.250     0.001     (0)  
+C(-4)         8.170e-21
+   CH4             8.170e-21   8.183e-21   -20.088   -20.087     0.001     (0)  
 C(4)          5.840e-03
    HCO3-           4.703e-03   4.303e-03    -2.328    -2.366    -0.039     (0)  
    CO2             9.958e-04   9.974e-04    -3.002    -3.001     0.001     (0)  
@@ -12787,13 +12777,13 @@ Ca            2.451e-03
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    Ca[13C]O3       6.094e-08   6.104e-08    -7.215    -7.214     0.001     (0)  
    CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-H(0)          3.091e-14
-   H2              1.546e-14   1.548e-14   -13.811   -13.810     0.001     (0)  
+H(0)          6.037e-14
+   H2              3.018e-14   3.023e-14   -13.520   -13.520     0.001     (0)  
 O(0)          0.000e+00
-   O2              0.000e+00   0.000e+00   -64.762   -64.761     0.001     (0)  
-   O[18O]          0.000e+00   0.000e+00   -67.161   -67.160     0.001     (0)  
-[13C](-4)     6.225e-24
-   [13C]H4         6.225e-24   6.235e-24   -23.206   -23.205     0.001     (0)  
+   O2              0.000e+00   0.000e+00   -65.343   -65.343     0.001     (0)  
+   O[18O]          0.000e+00   0.000e+00   -67.742   -67.742     0.001     (0)  
+[13C](-4)     9.052e-23
+   [13C]H4         9.052e-23   9.067e-23   -22.043   -22.043     0.001     (0)  
 [13C](4)      6.517e-05
    H[13C]O3-       5.257e-05   4.809e-05    -4.279    -4.318    -0.039     (0)  
    [13C]O2         1.103e-05   1.105e-05    -4.957    -4.957     0.001     (0)  
@@ -12812,8 +12802,8 @@ O(0)          0.000e+00
    H[13C][18O]2O-   2.093e-10   1.914e-10    -9.679    -9.718    -0.039     (0)  
    H[13C]O[18O]2-   2.093e-10   1.914e-10    -9.679    -9.718    -0.039     (0)  
    [13C]O2[18O]-2   1.871e-10   1.311e-10    -9.728    -9.882    -0.155     (0)  
-[14C](-4)     1.320e-35
-   [14C]H4         1.320e-35   1.322e-35   -34.879   -34.879     0.001     (0)  
+[14C](-4)     1.919e-34
+   [14C]H4         1.919e-34   1.922e-34   -33.717   -33.716     0.001     (0)  
 [14C](4)      1.392e-16
    H[14C]O3-       1.124e-16   1.029e-16   -15.949   -15.988    -0.039     (0)  
    [14C]O2         2.339e-17   2.343e-17   -16.631   -16.630     0.001     (0)  
@@ -12842,22 +12832,22 @@ O(0)          0.000e+00
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
 [18O](0)      0.000e+00
-   O[18O]          0.000e+00   0.000e+00   -67.161   -67.160     0.001     (0)  
-   [18O]2          0.000e+00   0.000e+00   -70.162   -70.161     0.001     (0)  
+   O[18O]          0.000e+00   0.000e+00   -67.742   -67.742     0.001     (0)  
+   [18O]2          0.000e+00   0.000e+00   -70.744   -70.743     0.001     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
   [13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
-  [13C]H4(g)      -20.35    -23.21   -2.86  [13C]H4
+  [13C]H4(g)      -19.18    -22.04   -2.86  [13C]H4
   [13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
   [13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
   [14C][18O]2(g)  -20.53    -22.03   -1.50  [14C][18O]2
-  [14C]H4(g)      -32.02    -34.88   -2.86  [14C]H4
+  [14C]H4(g)      -30.86    -33.72   -2.86  [14C]H4
   [14C]O2(g)      -15.16    -16.63   -1.47  [14C]O2
   [14C]O[18O](g)  -17.54    -19.33   -1.79  [14C]O[18O]
-  [18O]2(g)       -67.87    -70.16   -2.29  [18O]2
+  [18O]2(g)       -68.45    -70.74   -2.29  [18O]2
   C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
   Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
   Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
@@ -12871,14 +12861,14 @@ O(0)          0.000e+00
   CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
   CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
   Calcite          -0.01     -8.49   -8.48  CaCO3
-  CH4(g)          -18.39    -21.25   -2.86  CH4
+  CH4(g)          -17.23    -20.09   -2.86  CH4
   CO2(g)           -1.53     -3.00   -1.47  CO2
   CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-  H2(g)           -10.66    -13.81   -3.15  H2
+  H2(g)           -10.37    -13.52   -3.15  H2
   H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
   H2O(g)           -1.51     -0.00    1.51  H2O
-  O2(g)           -61.87    -64.76   -2.89  O2
-  O[18O](g)       -64.57    -67.46   -2.89  O[18O]
+  O2(g)           -62.45    -65.34   -2.89  O2
+  O[18O](g)       -65.15    -68.04   -2.89  O[18O]
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -12987,14 +12977,14 @@ Calcite                                     5.00e-04
 Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
 Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
 Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1   -4.4409e-13             0
+Alpha 18O HCO3-/H2O(l)                            1   -1.5543e-12             0
 Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
 Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1   -1.5854e-09             0
+Alpha 18O CO3-2/H2O(l)                            1   -1.6402e-09             0
 Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
 Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
-Alpha 13C CH4(aq)/CO2(aq)                         1    5.3291e-12             0
-Alpha 14C CH4(aq)/CO2(aq)                         1    -5.107e-12             0
+Alpha 13C CH4(aq)/CO2(aq)                         1    5.9952e-12             0
+Alpha 14C CH4(aq)/CO2(aq)                         1   -1.2434e-11             0
 Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
 Alpha 13C Calcite/CO2(aq)                    1.0107        10.641        10.641
 Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
@@ -13012,16 +13002,16 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.989      Charge balance
-                                       pe  =  -1.323      Adjusted to redox equilibrium
+                                       pe  =  -1.754      Adjusted to redox equilibrium
                         Activity of water  =   0.998
                  Ionic strength (mol/kgw)  =   7.138e-03
                        Mass of water (kg)  =   9.971e-01
                  Total alkalinity (eq/kg)  =   4.902e-03
                        Total CO2 (mol/kg)  =   5.840e-03
                          Temperature (°C)  =  25.00
-                  Electrical balance (eq)  =   5.720e-13
+                  Electrical balance (eq)  =   6.468e-13
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
-                               Iterations  =  65
+                               Iterations  = 113 (214 overall)
                                   Total H  = 1.110126e+02
                                   Total O  = 5.540996e+01
 
@@ -13033,8 +13023,8 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
    H3O+            1.111e-07   1.027e-07    -6.954    -6.989    -0.034      0.00
    OH-             1.063e-07   9.713e-08    -6.973    -7.013    -0.039     (0)  
    H2O             5.556e+01   9.980e-01     1.745    -0.001     0.000     18.07
-C(-4)         1.189e-24
-   CH4             1.189e-24   1.191e-24   -23.925   -23.924     0.001     (0)  
+C(-4)         3.288e-21
+   CH4             3.288e-21   3.294e-21   -20.483   -20.482     0.001     (0)  
 C(4)          5.840e-03
    HCO3-           4.703e-03   4.303e-03    -2.328    -2.366    -0.039     (0)  
    CO2             9.958e-04   9.974e-04    -3.002    -3.001     0.001     (0)  
@@ -13063,13 +13053,13 @@ Ca            2.451e-03
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    Ca[13C]O3       6.094e-08   6.104e-08    -7.215    -7.214     0.001     (0)  
    CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-H(0)          6.630e-15
-   H2              3.315e-15   3.321e-15   -14.480   -14.479     0.001     (0)  
+H(0)          4.809e-14
+   H2              2.404e-14   2.408e-14   -13.619   -13.618     0.001     (0)  
 O(0)          0.000e+00
-   O2              0.000e+00   0.000e+00   -63.425   -63.424     0.001     (0)  
-   O[18O]          0.000e+00   0.000e+00   -65.824   -65.823     0.001     (0)  
-[13C](-4)     1.317e-26
-   [13C]H4         1.317e-26   1.319e-26   -25.880   -25.880     0.001     (0)  
+   O2              0.000e+00   0.000e+00   -65.146   -65.145     0.001     (0)  
+   O[18O]          0.000e+00   0.000e+00   -67.545   -67.544     0.001     (0)  
+[13C](-4)     3.644e-23
+   [13C]H4         3.644e-23   3.650e-23   -22.438   -22.438     0.001     (0)  
 [13C](4)      6.517e-05
    H[13C]O3-       5.257e-05   4.809e-05    -4.279    -4.318    -0.039     (0)  
    [13C]O2         1.103e-05   1.105e-05    -4.957    -4.957     0.001     (0)  
@@ -13088,8 +13078,8 @@ O(0)          0.000e+00
    H[13C][18O]2O-   2.093e-10   1.915e-10    -9.679    -9.718    -0.039     (0)  
    H[13C]O[18O]2-   2.093e-10   1.915e-10    -9.679    -9.718    -0.039     (0)  
    [13C]O2[18O]-2   1.871e-10   1.311e-10    -9.728    -9.882    -0.155     (0)  
-[14C](-4)     2.572e-38
-   [14C]H4         2.572e-38   2.577e-38   -37.590   -37.589     0.001     (0)  
+[14C](-4)     7.117e-35
+   [14C]H4         7.117e-35   7.128e-35   -34.148   -34.147     0.001     (0)  
 [14C](4)      1.282e-16
    H[14C]O3-       1.036e-16   9.475e-17   -15.985   -16.023    -0.039     (0)  
    [14C]O2         2.155e-17   2.159e-17   -16.667   -16.666     0.001     (0)  
@@ -13118,22 +13108,22 @@ O(0)          0.000e+00
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
 [18O](0)      0.000e+00
-   O[18O]          0.000e+00   0.000e+00   -65.824   -65.823     0.001     (0)  
-   [18O]2          0.000e+00   0.000e+00   -68.825   -68.824     0.001     (0)  
+   O[18O]          0.000e+00   0.000e+00   -67.545   -67.544     0.001     (0)  
+   [18O]2          0.000e+00   0.000e+00   -70.546   -70.545     0.001     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
   [13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
-  [13C]H4(g)      -23.02    -25.88   -2.86  [13C]H4
+  [13C]H4(g)      -19.58    -22.44   -2.86  [13C]H4
   [13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
   [13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
   [14C][18O]2(g)  -20.56    -22.07   -1.50  [14C][18O]2
-  [14C]H4(g)      -34.73    -37.59   -2.86  [14C]H4
+  [14C]H4(g)      -31.29    -34.15   -2.86  [14C]H4
   [14C]O2(g)      -15.20    -16.67   -1.47  [14C]O2
   [14C]O[18O](g)  -17.58    -19.37   -1.79  [14C]O[18O]
-  [18O]2(g)       -66.53    -68.82   -2.29  [18O]2
+  [18O]2(g)       -68.25    -70.55   -2.29  [18O]2
   C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
   Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
   Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
@@ -13147,14 +13137,14 @@ O(0)          0.000e+00
   CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
   CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
   Calcite          -0.01     -8.49   -8.48  CaCO3
-  CH4(g)          -21.06    -23.92   -2.86  CH4
+  CH4(g)          -17.62    -20.48   -2.86  CH4
   CO2(g)           -1.53     -3.00   -1.47  CO2
   CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-  H2(g)           -11.33    -14.48   -3.15  H2
+  H2(g)           -10.47    -13.62   -3.15  H2
   H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
   H2O(g)           -1.51     -0.00    1.51  H2O
-  O2(g)           -60.53    -63.42   -2.89  O2
-  O[18O](g)       -63.23    -66.12   -2.89  O[18O]
+  O2(g)           -62.25    -65.15   -2.89  O2
+  O[18O](g)       -64.95    -67.85   -2.89  O[18O]
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -13263,14 +13253,14 @@ Calcite                                     5.00e-04
 Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
 Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
 Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1   -3.6637e-12             0
+Alpha 18O HCO3-/H2O(l)                            1   -4.5519e-12             0
 Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
 Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1     -1.57e-09             0
+Alpha 18O CO3-2/H2O(l)                            1   -1.7587e-09             0
 Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
 Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
-Alpha 13C CH4(aq)/CO2(aq)                         1   -6.2172e-12             0
-Alpha 14C CH4(aq)/CO2(aq)                         1   -2.2204e-12             0
+Alpha 13C CH4(aq)/CO2(aq)                         1    3.1086e-12             0
+Alpha 14C CH4(aq)/CO2(aq)                         1   -3.3307e-12             0
 Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
 Alpha 13C Calcite/CO2(aq)                    1.0107        10.641        10.641
 Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
@@ -13288,16 +13278,16 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.989      Charge balance
-                                       pe  =  -1.682      Adjusted to redox equilibrium
+                                       pe  =  -1.768      Adjusted to redox equilibrium
                         Activity of water  =   0.998
                  Ionic strength (mol/kgw)  =   7.138e-03
                        Mass of water (kg)  =   9.971e-01
                  Total alkalinity (eq/kg)  =   4.902e-03
                        Total CO2 (mol/kg)  =   5.840e-03
                          Temperature (°C)  =  25.00
-                  Electrical balance (eq)  =   5.720e-13
+                  Electrical balance (eq)  =   6.468e-13
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
-                               Iterations  =  57 (158 overall)
+                               Iterations  =  80 (181 overall)
                                   Total H  = 1.110126e+02
                                   Total O  = 5.540996e+01
 
@@ -13309,8 +13299,8 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
    H3O+            1.111e-07   1.027e-07    -6.954    -6.989    -0.034      0.00
    OH-             1.063e-07   9.713e-08    -6.973    -7.013    -0.039     (0)  
    H2O             5.556e+01   9.980e-01     1.745    -0.001     0.000     18.07
-C(-4)         8.730e-22
-   CH4             8.730e-22   8.745e-22   -21.059   -21.058     0.001     (0)  
+C(-4)         4.280e-21
+   CH4             4.280e-21   4.287e-21   -20.369   -20.368     0.001     (0)  
 C(4)          5.840e-03
    HCO3-           4.703e-03   4.303e-03    -2.328    -2.366    -0.039     (0)  
    CO2             9.958e-04   9.974e-04    -3.002    -3.001     0.001     (0)  
@@ -13339,13 +13329,13 @@ Ca            2.451e-03
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    Ca[13C]O3       6.095e-08   6.105e-08    -7.215    -7.214     0.001     (0)  
    CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-H(0)          3.452e-14
-   H2              1.726e-14   1.729e-14   -13.763   -13.762     0.001     (0)  
+H(0)          5.136e-14
+   H2              2.568e-14   2.572e-14   -13.590   -13.590     0.001     (0)  
 O(0)          0.000e+00
-   O2              0.000e+00   0.000e+00   -64.858   -64.857     0.001     (0)  
-   O[18O]          0.000e+00   0.000e+00   -67.257   -67.256     0.001     (0)  
-[13C](-4)     9.674e-24
-   [13C]H4         9.674e-24   9.690e-24   -23.014   -23.014     0.001     (0)  
+   O2              0.000e+00   0.000e+00   -65.203   -65.202     0.001     (0)  
+   O[18O]          0.000e+00   0.000e+00   -67.602   -67.601     0.001     (0)  
+[13C](-4)     4.742e-23
+   [13C]H4         4.742e-23   4.750e-23   -22.324   -22.323     0.001     (0)  
 [13C](4)      6.518e-05
    H[13C]O3-       5.257e-05   4.810e-05    -4.279    -4.318    -0.039     (0)  
    [13C]O2         1.103e-05   1.105e-05    -4.957    -4.957     0.001     (0)  
@@ -13364,8 +13354,8 @@ O(0)          0.000e+00
    H[13C][18O]2O-   2.093e-10   1.915e-10    -9.679    -9.718    -0.039     (0)  
    H[13C]O[18O]2-   2.093e-10   1.915e-10    -9.679    -9.718    -0.039     (0)  
    [13C]O2[18O]-2   1.871e-10   1.311e-10    -9.728    -9.882    -0.155     (0)  
-[14C](-4)     1.741e-35
-   [14C]H4         1.741e-35   1.743e-35   -34.759   -34.759     0.001     (0)  
+[14C](-4)     8.533e-35
+   [14C]H4         8.533e-35   8.547e-35   -34.069   -34.068     0.001     (0)  
 [14C](4)      1.181e-16
    H[14C]O3-       9.541e-17   8.729e-17   -16.020   -16.059    -0.039     (0)  
    [14C]O2         1.985e-17   1.989e-17   -16.702   -16.701     0.001     (0)  
@@ -13394,22 +13384,22 @@ O(0)          0.000e+00
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
 [18O](0)      0.000e+00
-   O[18O]          0.000e+00   0.000e+00   -67.257   -67.256     0.001     (0)  
-   [18O]2          0.000e+00   0.000e+00   -70.258   -70.257     0.001     (0)  
+   O[18O]          0.000e+00   0.000e+00   -67.602   -67.601     0.001     (0)  
+   [18O]2          0.000e+00   0.000e+00   -70.603   -70.602     0.001     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
   [13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
-  [13C]H4(g)      -20.15    -23.01   -2.86  [13C]H4
+  [13C]H4(g)      -19.46    -22.32   -2.86  [13C]H4
   [13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
   [13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
   [14C][18O]2(g)  -20.60    -22.10   -1.50  [14C][18O]2
-  [14C]H4(g)      -31.90    -34.76   -2.86  [14C]H4
+  [14C]H4(g)      -31.21    -34.07   -2.86  [14C]H4
   [14C]O2(g)      -15.23    -16.70   -1.47  [14C]O2
   [14C]O[18O](g)  -17.61    -19.40   -1.79  [14C]O[18O]
-  [18O]2(g)       -67.97    -70.26   -2.29  [18O]2
+  [18O]2(g)       -68.31    -70.60   -2.29  [18O]2
   C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
   Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
   Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
@@ -13423,14 +13413,14 @@ O(0)          0.000e+00
   CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
   CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
   Calcite          -0.01     -8.49   -8.48  CaCO3
-  CH4(g)          -18.20    -21.06   -2.86  CH4
+  CH4(g)          -17.51    -20.37   -2.86  CH4
   CO2(g)           -1.53     -3.00   -1.47  CO2
   CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-  H2(g)           -10.61    -13.76   -3.15  H2
+  H2(g)           -10.44    -13.59   -3.15  H2
   H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
   H2O(g)           -1.51     -0.00    1.51  H2O
-  O2(g)           -61.96    -64.86   -2.89  O2
-  O[18O](g)       -64.66    -67.56   -2.89  O[18O]
+  O2(g)           -62.31    -65.20   -2.89  O2
+  O[18O](g)       -65.01    -67.90   -2.89  O[18O]
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -13539,14 +13529,14 @@ Calcite                                     5.00e-04
 Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
 Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
 Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1   -3.2196e-12             0
+Alpha 18O HCO3-/H2O(l)                            1   -2.5535e-12             0
 Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
 Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1   -1.6622e-09             0
+Alpha 18O CO3-2/H2O(l)                            1   -1.6491e-09             0
 Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
 Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
-Alpha 13C CH4(aq)/CO2(aq)                         1   -1.1102e-13             0
-Alpha 14C CH4(aq)/CO2(aq)                         1    2.2204e-13             0
+Alpha 13C CH4(aq)/CO2(aq)                         1   -1.1102e-12             0
+Alpha 14C CH4(aq)/CO2(aq)                         1     4.885e-12             0
 Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
 Alpha 13C Calcite/CO2(aq)                    1.0107        10.641        10.641
 Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
@@ -13564,16 +13554,16 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.989      Charge balance
-                                       pe  =  -1.671      Adjusted to redox equilibrium
+                                       pe  =  -1.858      Adjusted to redox equilibrium
                         Activity of water  =   0.998
                  Ionic strength (mol/kgw)  =   7.138e-03
                        Mass of water (kg)  =   9.971e-01
                  Total alkalinity (eq/kg)  =   4.902e-03
                        Total CO2 (mol/kg)  =   5.840e-03
                          Temperature (°C)  =  25.00
-                  Electrical balance (eq)  =   5.720e-13
+                  Electrical balance (eq)  =   6.468e-13
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
-                               Iterations  =  90 (191 overall)
+                               Iterations  = 157 (258 overall)
                                   Total H  = 1.110126e+02
                                   Total O  = 5.540996e+01
 
@@ -13585,8 +13575,8 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
    H3O+            1.111e-07   1.027e-07    -6.954    -6.989    -0.034      0.00
    OH-             1.063e-07   9.713e-08    -6.973    -7.013    -0.039     (0)  
    H2O             5.556e+01   9.980e-01     1.745    -0.001     0.000     18.07
-C(-4)         7.222e-22
-   CH4             7.222e-22   7.234e-22   -21.141   -21.141     0.001     (0)  
+C(-4)         2.232e-20
+   CH4             2.232e-20   2.235e-20   -19.651   -19.651     0.001     (0)  
 C(4)          5.840e-03
    HCO3-           4.703e-03   4.303e-03    -2.328    -2.366    -0.039     (0)  
    CO2             9.958e-04   9.974e-04    -3.002    -3.001     0.001     (0)  
@@ -13615,13 +13605,13 @@ Ca            2.451e-03
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    Ca[13C]O3       6.095e-08   6.105e-08    -7.215    -7.214     0.001     (0)  
    CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-H(0)          3.292e-14
-   H2              1.646e-14   1.649e-14   -13.784   -13.783     0.001     (0)  
+H(0)          7.761e-14
+   H2              3.881e-14   3.887e-14   -13.411   -13.410     0.001     (0)  
 O(0)          0.000e+00
-   O2              0.000e+00   0.000e+00   -64.817   -64.816     0.001     (0)  
-   O[18O]          0.000e+00   0.000e+00   -67.216   -67.215     0.001     (0)  
-[13C](-4)     8.003e-24
-   [13C]H4         8.003e-24   8.016e-24   -23.097   -23.096     0.001     (0)  
+   O2              0.000e+00   0.000e+00   -65.562   -65.561     0.001     (0)  
+   O[18O]          0.000e+00   0.000e+00   -67.961   -67.960     0.001     (0)  
+[13C](-4)     2.473e-22
+   [13C]H4         2.473e-22   2.477e-22   -21.607   -21.606     0.001     (0)  
 [13C](4)      6.518e-05
    H[13C]O3-       5.257e-05   4.810e-05    -4.279    -4.318    -0.039     (0)  
    [13C]O2         1.103e-05   1.105e-05    -4.957    -4.957     0.001     (0)  
@@ -13640,8 +13630,8 @@ O(0)          0.000e+00
    H[13C][18O]2O-   2.093e-10   1.915e-10    -9.679    -9.718    -0.039     (0)  
    H[13C]O[18O]2-   2.093e-10   1.915e-10    -9.679    -9.718    -0.039     (0)  
    [13C]O2[18O]-2   1.871e-10   1.311e-10    -9.728    -9.882    -0.155     (0)  
-[14C](-4)     1.326e-35
-   [14C]H4         1.326e-35   1.329e-35   -34.877   -34.877     0.001     (0)  
+[14C](-4)     4.099e-34
+   [14C]H4         4.099e-34   4.106e-34   -33.387   -33.387     0.001     (0)  
 [14C](4)      1.088e-16
    H[14C]O3-       8.790e-17   8.041e-17   -16.056   -16.095    -0.039     (0)  
    [14C]O2         1.829e-17   1.832e-17   -16.738   -16.737     0.001     (0)  
@@ -13670,22 +13660,22 @@ O(0)          0.000e+00
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
 [18O](0)      0.000e+00
-   O[18O]          0.000e+00   0.000e+00   -67.216   -67.215     0.001     (0)  
-   [18O]2          0.000e+00   0.000e+00   -70.217   -70.216     0.001     (0)  
+   O[18O]          0.000e+00   0.000e+00   -67.961   -67.960     0.001     (0)  
+   [18O]2          0.000e+00   0.000e+00   -70.962   -70.961     0.001     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
   [13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
-  [13C]H4(g)      -20.24    -23.10   -2.86  [13C]H4
+  [13C]H4(g)      -18.75    -21.61   -2.86  [13C]H4
   [13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
   [13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
   [14C][18O]2(g)  -20.63    -22.14   -1.50  [14C][18O]2
-  [14C]H4(g)      -32.02    -34.88   -2.86  [14C]H4
+  [14C]H4(g)      -30.53    -33.39   -2.86  [14C]H4
   [14C]O2(g)      -15.27    -16.74   -1.47  [14C]O2
   [14C]O[18O](g)  -17.65    -19.44   -1.79  [14C]O[18O]
-  [18O]2(g)       -67.93    -70.22   -2.29  [18O]2
+  [18O]2(g)       -68.67    -70.96   -2.29  [18O]2
   C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
   Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
   Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
@@ -13699,14 +13689,14 @@ O(0)          0.000e+00
   CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
   CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
   Calcite          -0.01     -8.49   -8.48  CaCO3
-  CH4(g)          -18.28    -21.14   -2.86  CH4
+  CH4(g)          -16.79    -19.65   -2.86  CH4
   CO2(g)           -1.53     -3.00   -1.47  CO2
   CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-  H2(g)           -10.63    -13.78   -3.15  H2
+  H2(g)           -10.26    -13.41   -3.15  H2
   H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
   H2O(g)           -1.51     -0.00    1.51  H2O
-  O2(g)           -61.92    -64.82   -2.89  O2
-  O[18O](g)       -64.62    -67.52   -2.89  O[18O]
+  O2(g)           -62.67    -65.56   -2.89  O2
+  O[18O](g)       -65.37    -68.26   -2.89  O[18O]
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -13815,14 +13805,14 @@ Calcite                                     5.00e-04
 Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
 Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
 Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1   -1.7764e-12             0
+Alpha 18O HCO3-/H2O(l)                            1   -2.2204e-12             0
 Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
 Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1   -1.7669e-09             0
+Alpha 18O CO3-2/H2O(l)                            1   -1.6189e-09             0
 Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
 Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
-Alpha 13C CH4(aq)/CO2(aq)                         1    7.3275e-12             0
-Alpha 14C CH4(aq)/CO2(aq)                         1   -7.7716e-13             0
+Alpha 13C CH4(aq)/CO2(aq)                         1    9.3259e-12             0
+Alpha 14C CH4(aq)/CO2(aq)                         1     5.107e-12             0
 Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
 Alpha 13C Calcite/CO2(aq)                    1.0107        10.641        10.641
 Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
@@ -13840,16 +13830,16 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.989      Charge balance
-                                       pe  =  -1.881      Adjusted to redox equilibrium
+                                       pe  =  -1.919      Adjusted to redox equilibrium
                         Activity of water  =   0.998
                  Ionic strength (mol/kgw)  =   7.138e-03
                        Mass of water (kg)  =   9.971e-01
                  Total alkalinity (eq/kg)  =   4.902e-03
                        Total CO2 (mol/kg)  =   5.840e-03
                          Temperature (°C)  =  25.00
-                  Electrical balance (eq)  =   5.720e-13
+                  Electrical balance (eq)  =   6.468e-13
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
-                               Iterations  =  75 (176 overall)
+                               Iterations  = 103 (204 overall)
                                   Total H  = 1.110126e+02
                                   Total O  = 5.540996e+01
 
@@ -13861,8 +13851,8 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
    H3O+            1.111e-07   1.027e-07    -6.954    -6.989    -0.034      0.00
    OH-             1.063e-07   9.713e-08    -6.973    -7.013    -0.039     (0)  
    H2O             5.556e+01   9.980e-01     1.745    -0.001     0.000     18.07
-C(-4)         3.469e-20
-   CH4             3.469e-20   3.475e-20   -19.460   -19.459     0.001     (0)  
+C(-4)         6.933e-20
+   CH4             6.933e-20   6.944e-20   -19.159   -19.158     0.001     (0)  
 C(4)          5.840e-03
    HCO3-           4.703e-03   4.303e-03    -2.328    -2.366    -0.039     (0)  
    CO2             9.958e-04   9.974e-04    -3.002    -3.001     0.001     (0)  
@@ -13891,13 +13881,13 @@ Ca            2.451e-03
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    Ca[13C]O3       6.095e-08   6.105e-08    -7.215    -7.214     0.001     (0)  
    CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-H(0)          8.666e-14
-   H2              4.333e-14   4.340e-14   -13.363   -13.362     0.001     (0)  
+H(0)          1.030e-13
+   H2              5.152e-14   5.160e-14   -13.288   -13.287     0.001     (0)  
 O(0)          0.000e+00
-   O2              0.000e+00   0.000e+00   -65.657   -65.657     0.001     (0)  
-   O[18O]          0.000e+00   0.000e+00   -68.056   -68.056     0.001     (0)  
-[13C](-4)     3.844e-22
-   [13C]H4         3.844e-22   3.851e-22   -21.415   -21.414     0.001     (0)  
+   O2              0.000e+00   0.000e+00   -65.808   -65.807     0.001     (0)  
+   O[18O]          0.000e+00   0.000e+00   -68.207   -68.206     0.001     (0)  
+[13C](-4)     7.683e-22
+   [13C]H4         7.683e-22   7.695e-22   -21.114   -21.114     0.001     (0)  
 [13C](4)      6.518e-05
    H[13C]O3-       5.257e-05   4.810e-05    -4.279    -4.318    -0.039     (0)  
    [13C]O2         1.103e-05   1.105e-05    -4.957    -4.957     0.001     (0)  
@@ -13916,8 +13906,8 @@ O(0)          0.000e+00
    H[13C][18O]2O-   2.093e-10   1.915e-10    -9.679    -9.718    -0.039     (0)  
    H[13C]O[18O]2-   2.093e-10   1.915e-10    -9.679    -9.718    -0.039     (0)  
    [13C]O2[18O]-2   1.871e-10   1.311e-10    -9.728    -9.882    -0.155     (0)  
-[14C](-4)     5.870e-34
-   [14C]H4         5.870e-34   5.880e-34   -33.231   -33.231     0.001     (0)  
+[14C](-4)     1.173e-33
+   [14C]H4         1.173e-33   1.175e-33   -32.931   -32.930     0.001     (0)  
 [14C](4)      1.002e-16
    H[14C]O3-       8.097e-17   7.408e-17   -16.092   -16.130    -0.039     (0)  
    [14C]O2         1.685e-17   1.688e-17   -16.773   -16.773     0.001     (0)  
@@ -13946,22 +13936,22 @@ O(0)          0.000e+00
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
 [18O](0)      0.000e+00
-   O[18O]          0.000e+00   0.000e+00   -68.056   -68.056     0.001     (0)  
-   [18O]2          0.000e+00   0.000e+00   -71.058   -71.057     0.001     (0)  
+   O[18O]          0.000e+00   0.000e+00   -68.207   -68.206     0.001     (0)  
+   [18O]2          0.000e+00   0.000e+00   -71.208   -71.207     0.001     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
   [13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
-  [13C]H4(g)      -18.55    -21.41   -2.86  [13C]H4
+  [13C]H4(g)      -18.25    -21.11   -2.86  [13C]H4
   [13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
   [13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
   [14C][18O]2(g)  -20.67    -22.17   -1.50  [14C][18O]2
-  [14C]H4(g)      -30.37    -33.23   -2.86  [14C]H4
+  [14C]H4(g)      -30.07    -32.93   -2.86  [14C]H4
   [14C]O2(g)      -15.30    -16.77   -1.47  [14C]O2
   [14C]O[18O](g)  -17.69    -19.47   -1.79  [14C]O[18O]
-  [18O]2(g)       -68.77    -71.06   -2.29  [18O]2
+  [18O]2(g)       -68.92    -71.21   -2.29  [18O]2
   C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
   Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
   Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
@@ -13975,14 +13965,14 @@ O(0)          0.000e+00
   CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
   CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
   Calcite          -0.01     -8.49   -8.48  CaCO3
-  CH4(g)          -16.60    -19.46   -2.86  CH4
+  CH4(g)          -16.30    -19.16   -2.86  CH4
   CO2(g)           -1.53     -3.00   -1.47  CO2
   CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-  H2(g)           -10.21    -13.36   -3.15  H2
+  H2(g)           -10.14    -13.29   -3.15  H2
   H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
   H2O(g)           -1.51     -0.00    1.51  H2O
-  O2(g)           -62.76    -65.66   -2.89  O2
-  O[18O](g)       -65.46    -68.36   -2.89  O[18O]
+  O2(g)           -62.91    -65.81   -2.89  O2
+  O[18O](g)       -65.61    -68.51   -2.89  O[18O]
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -14091,14 +14081,14 @@ Calcite                                     5.00e-04
 Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
 Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
 Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1   -2.2204e-13             0
+Alpha 18O HCO3-/H2O(l)                            1    -5.218e-12             0
 Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
 Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1   -1.5987e-09             0
+Alpha 18O CO3-2/H2O(l)                            1   -1.6568e-09             0
 Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
 Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
-Alpha 13C CH4(aq)/CO2(aq)                         1   -7.3275e-12             0
-Alpha 14C CH4(aq)/CO2(aq)                         1    3.1086e-12             0
+Alpha 13C CH4(aq)/CO2(aq)                         1    4.2188e-12             0
+Alpha 14C CH4(aq)/CO2(aq)                         1             0             0
 Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
 Alpha 13C Calcite/CO2(aq)                    1.0107        10.641        10.641
 Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
@@ -14116,16 +14106,16 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.989      Charge balance
-                                       pe  =  -1.862      Adjusted to redox equilibrium
+                                       pe  =  -1.982      Adjusted to redox equilibrium
                         Activity of water  =   0.998
                  Ionic strength (mol/kgw)  =   7.138e-03
                        Mass of water (kg)  =   9.971e-01
                  Total alkalinity (eq/kg)  =   4.902e-03
                        Total CO2 (mol/kg)  =   5.840e-03
                          Temperature (°C)  =  25.00
-                  Electrical balance (eq)  =   5.720e-13
+                  Electrical balance (eq)  =   6.468e-13
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
-                               Iterations  =  52
+                               Iterations  = 105 (206 overall)
                                   Total H  = 1.110126e+02
                                   Total O  = 5.540996e+01
 
@@ -14137,8 +14127,8 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
    H3O+            1.111e-07   1.027e-07    -6.954    -6.989    -0.034      0.00
    OH-             1.063e-07   9.713e-08    -6.973    -7.013    -0.039     (0)  
    H2O             5.556e+01   9.980e-01     1.745    -0.001     0.000     18.07
-C(-4)         2.404e-20
-   CH4             2.404e-20   2.408e-20   -19.619   -19.618     0.001     (0)  
+C(-4)         2.223e-19
+   CH4             2.223e-19   2.226e-19   -18.653   -18.652     0.001     (0)  
 C(4)          5.840e-03
    HCO3-           4.703e-03   4.303e-03    -2.328    -2.366    -0.039     (0)  
    CO2             9.958e-04   9.974e-04    -3.002    -3.001     0.001     (0)  
@@ -14167,13 +14157,13 @@ Ca            2.451e-03
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    Ca[13C]O3       6.095e-08   6.105e-08    -7.215    -7.214     0.001     (0)  
    CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-H(0)          7.907e-14
-   H2              3.953e-14   3.960e-14   -13.403   -13.402     0.001     (0)  
+H(0)          1.379e-13
+   H2              6.894e-14   6.905e-14   -13.162   -13.161     0.001     (0)  
 O(0)          0.000e+00
-   O2              0.000e+00   0.000e+00   -65.578   -65.577     0.001     (0)  
-   O[18O]          0.000e+00   0.000e+00   -67.977   -67.976     0.001     (0)  
-[13C](-4)     2.664e-22
-   [13C]H4         2.664e-22   2.668e-22   -21.575   -21.574     0.001     (0)  
+   O2              0.000e+00   0.000e+00   -66.061   -66.060     0.001     (0)  
+   O[18O]          0.000e+00   0.000e+00   -68.460   -68.459     0.001     (0)  
+[13C](-4)     2.463e-21
+   [13C]H4         2.463e-21   2.467e-21   -20.608   -20.608     0.001     (0)  
 [13C](4)      6.518e-05
    H[13C]O3-       5.258e-05   4.810e-05    -4.279    -4.318    -0.039     (0)  
    [13C]O2         1.103e-05   1.105e-05    -4.957    -4.957     0.001     (0)  
@@ -14192,8 +14182,8 @@ O(0)          0.000e+00
    H[13C][18O]2O-   2.093e-10   1.915e-10    -9.679    -9.718    -0.039     (0)  
    H[13C]O[18O]2-   2.093e-10   1.915e-10    -9.679    -9.718    -0.039     (0)  
    [13C]O2[18O]-2   1.871e-10   1.311e-10    -9.728    -9.882    -0.155     (0)  
-[14C](-4)     3.747e-34
-   [14C]H4         3.747e-34   3.753e-34   -33.426   -33.426     0.001     (0)  
+[14C](-4)     3.465e-33
+   [14C]H4         3.465e-33   3.470e-33   -32.460   -32.460     0.001     (0)  
 [14C](4)      9.234e-17
    H[14C]O3-       7.459e-17   6.824e-17   -16.127   -16.166    -0.039     (0)  
    [14C]O2         1.552e-17   1.555e-17   -16.809   -16.808     0.001     (0)  
@@ -14222,22 +14212,22 @@ O(0)          0.000e+00
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
 [18O](0)      0.000e+00
-   O[18O]          0.000e+00   0.000e+00   -67.977   -67.976     0.001     (0)  
-   [18O]2          0.000e+00   0.000e+00   -70.978   -70.977     0.001     (0)  
+   O[18O]          0.000e+00   0.000e+00   -68.460   -68.459     0.001     (0)  
+   [18O]2          0.000e+00   0.000e+00   -71.461   -71.460     0.001     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
   [13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
-  [13C]H4(g)      -18.71    -21.57   -2.86  [13C]H4
+  [13C]H4(g)      -17.75    -20.61   -2.86  [13C]H4
   [13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
   [13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
   [14C][18O]2(g)  -20.70    -22.21   -1.50  [14C][18O]2
-  [14C]H4(g)      -30.57    -33.43   -2.86  [14C]H4
+  [14C]H4(g)      -29.60    -32.46   -2.86  [14C]H4
   [14C]O2(g)      -15.34    -16.81   -1.47  [14C]O2
   [14C]O[18O](g)  -17.72    -19.51   -1.79  [14C]O[18O]
-  [18O]2(g)       -68.69    -70.98   -2.29  [18O]2
+  [18O]2(g)       -69.17    -71.46   -2.29  [18O]2
   C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
   Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
   Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
@@ -14251,14 +14241,14 @@ O(0)          0.000e+00
   CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
   CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
   Calcite          -0.01     -8.49   -8.48  CaCO3
-  CH4(g)          -16.76    -19.62   -2.86  CH4
+  CH4(g)          -15.79    -18.65   -2.86  CH4
   CO2(g)           -1.53     -3.00   -1.47  CO2
   CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-  H2(g)           -10.25    -13.40   -3.15  H2
+  H2(g)           -10.01    -13.16   -3.15  H2
   H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
   H2O(g)           -1.51     -0.00    1.51  H2O
-  O2(g)           -62.68    -65.58   -2.89  O2
-  O[18O](g)       -65.38    -68.28   -2.89  O[18O]
+  O2(g)           -63.17    -66.06   -2.89  O2
+  O[18O](g)       -65.87    -68.76   -2.89  O[18O]
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -14367,14 +14357,14 @@ Calcite                                     5.00e-04
 Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
 Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
 Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1   -6.1062e-12             0
+Alpha 18O HCO3-/H2O(l)                            1    8.8818e-13             0
 Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
 Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1   -1.5461e-09             0
+Alpha 18O CO3-2/H2O(l)                            1   -1.6246e-09             0
 Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
 Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
-Alpha 13C CH4(aq)/CO2(aq)                         1   -1.1435e-11             0
-Alpha 14C CH4(aq)/CO2(aq)                         1    1.1102e-12             0
+Alpha 13C CH4(aq)/CO2(aq)                         1    1.3101e-11             0
+Alpha 14C CH4(aq)/CO2(aq)                         1    9.5479e-12             0
 Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
 Alpha 13C Calcite/CO2(aq)                    1.0107        10.641        10.641
 Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
@@ -14392,16 +14382,16 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.989      Charge balance
-                                       pe  =  -1.995      Adjusted to redox equilibrium
+                                       pe  =  -2.109      Adjusted to redox equilibrium
                         Activity of water  =   0.998
                  Ionic strength (mol/kgw)  =   7.138e-03
                        Mass of water (kg)  =   9.971e-01
                  Total alkalinity (eq/kg)  =   4.902e-03
                        Total CO2 (mol/kg)  =   5.840e-03
                          Temperature (°C)  =  25.00
-                  Electrical balance (eq)  =   5.720e-13
+                  Electrical balance (eq)  =   6.468e-13
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
-                               Iterations  =  57 (158 overall)
+                               Iterations  =  78
                                   Total H  = 1.110126e+02
                                   Total O  = 5.540996e+01
 
@@ -14413,8 +14403,8 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
    H3O+            1.111e-07   1.027e-07    -6.954    -6.989    -0.034      0.00
    OH-             1.063e-07   9.713e-08    -6.973    -7.013    -0.039     (0)  
    H2O             5.556e+01   9.980e-01     1.745    -0.001     0.000     18.07
-C(-4)         2.793e-19
-   CH4             2.793e-19   2.798e-19   -18.554   -18.553     0.001     (0)  
+C(-4)         2.290e-18
+   CH4             2.290e-18   2.294e-18   -17.640   -17.639     0.001     (0)  
 C(4)          5.840e-03
    HCO3-           4.703e-03   4.303e-03    -2.328    -2.366    -0.039     (0)  
    CO2             9.958e-04   9.974e-04    -3.002    -3.001     0.001     (0)  
@@ -14443,13 +14433,13 @@ Ca            2.451e-03
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    Ca[13C]O3       6.095e-08   6.105e-08    -7.215    -7.214     0.001     (0)  
    CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-H(0)          1.460e-13
-   H2              7.299e-14   7.311e-14   -13.137   -13.136     0.001     (0)  
+H(0)          2.470e-13
+   H2              1.235e-13   1.237e-13   -12.908   -12.908     0.001     (0)  
 O(0)          0.000e+00
-   O2              0.000e+00   0.000e+00   -66.110   -66.110     0.001     (0)  
-   O[18O]          0.000e+00   0.000e+00   -68.509   -68.509     0.001     (0)  
-[13C](-4)     3.095e-21
-   [13C]H4         3.095e-21   3.101e-21   -20.509   -20.509     0.001     (0)  
+   O2              0.000e+00   0.000e+00   -66.567   -66.567     0.001     (0)  
+   O[18O]          0.000e+00   0.000e+00   -68.966   -68.966     0.001     (0)  
+[13C](-4)     2.538e-20
+   [13C]H4         2.538e-20   2.542e-20   -19.596   -19.595     0.001     (0)  
 [13C](4)      6.518e-05
    H[13C]O3-       5.258e-05   4.810e-05    -4.279    -4.318    -0.039     (0)  
    [13C]O2         1.104e-05   1.105e-05    -4.957    -4.957     0.001     (0)  
@@ -14468,8 +14458,8 @@ O(0)          0.000e+00
    H[13C][18O]2O-   2.093e-10   1.915e-10    -9.679    -9.718    -0.039     (0)  
    H[13C]O[18O]2-   2.093e-10   1.915e-10    -9.679    -9.718    -0.039     (0)  
    [13C]O2[18O]-2   1.872e-10   1.311e-10    -9.728    -9.882    -0.155     (0)  
-[14C](-4)     4.011e-33
-   [14C]H4         4.011e-33   4.018e-33   -32.397   -32.396     0.001     (0)  
+[14C](-4)     3.288e-32
+   [14C]H4         3.288e-32   3.294e-32   -31.483   -31.482     0.001     (0)  
 [14C](4)      8.507e-17
    H[14C]O3-       6.872e-17   6.287e-17   -16.163   -16.202    -0.039     (0)  
    [14C]O2         1.430e-17   1.432e-17   -16.845   -16.844     0.001     (0)  
@@ -14498,22 +14488,22 @@ O(0)          0.000e+00
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
 [18O](0)      0.000e+00
-   O[18O]          0.000e+00   0.000e+00   -68.509   -68.509     0.001     (0)  
-   [18O]2          0.000e+00   0.000e+00   -71.510   -71.510     0.001     (0)  
+   O[18O]          0.000e+00   0.000e+00   -68.966   -68.966     0.001     (0)  
+   [18O]2          0.000e+00   0.000e+00   -71.967   -71.967     0.001     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
   [13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
-  [13C]H4(g)      -17.65    -20.51   -2.86  [13C]H4
+  [13C]H4(g)      -16.73    -19.59   -2.86  [13C]H4
   [13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
   [13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
   [14C][18O]2(g)  -20.74    -22.24   -1.50  [14C][18O]2
-  [14C]H4(g)      -29.54    -32.40   -2.86  [14C]H4
+  [14C]H4(g)      -28.62    -31.48   -2.86  [14C]H4
   [14C]O2(g)      -15.38    -16.84   -1.47  [14C]O2
   [14C]O[18O](g)  -17.76    -19.54   -1.79  [14C]O[18O]
-  [18O]2(g)       -69.22    -71.51   -2.29  [18O]2
+  [18O]2(g)       -69.68    -71.97   -2.29  [18O]2
   C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
   Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
   Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
@@ -14527,14 +14517,14 @@ O(0)          0.000e+00
   CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
   CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
   Calcite          -0.01     -8.49   -8.48  CaCO3
-  CH4(g)          -15.69    -18.55   -2.86  CH4
+  CH4(g)          -14.78    -17.64   -2.86  CH4
   CO2(g)           -1.53     -3.00   -1.47  CO2
   CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-  H2(g)            -9.99    -13.14   -3.15  H2
+  H2(g)            -9.76    -12.91   -3.15  H2
   H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
   H2O(g)           -1.51     -0.00    1.51  H2O
-  O2(g)           -63.22    -66.11   -2.89  O2
-  O[18O](g)       -65.92    -68.81   -2.89  O[18O]
+  O2(g)           -63.67    -66.57   -2.89  O2
+  O[18O](g)       -66.37    -69.27   -2.89  O[18O]
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -14643,14 +14633,14 @@ Calcite                                     5.00e-04
 Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
 Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
 Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1   -7.9936e-12             0
+Alpha 18O HCO3-/H2O(l)                            1   -3.2196e-12             0
 Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
 Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1   -1.6446e-09             0
+Alpha 18O CO3-2/H2O(l)                            1   -1.7087e-09             0
 Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
 Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
-Alpha 13C CH4(aq)/CO2(aq)                         1    1.5543e-12             0
-Alpha 14C CH4(aq)/CO2(aq)                         1   -1.1102e-13             0
+Alpha 13C CH4(aq)/CO2(aq)                         1   -1.2323e-11             0
+Alpha 14C CH4(aq)/CO2(aq)                         1   -4.1078e-12             0
 Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
 Alpha 13C Calcite/CO2(aq)                    1.0107        10.641        10.641
 Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
@@ -14668,16 +14658,16 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.989      Charge balance
-                                       pe  =  -2.042      Adjusted to redox equilibrium
+                                       pe  =  -2.146      Adjusted to redox equilibrium
                         Activity of water  =   0.998
                  Ionic strength (mol/kgw)  =   7.138e-03
                        Mass of water (kg)  =   9.971e-01
                  Total alkalinity (eq/kg)  =   4.902e-03
                        Total CO2 (mol/kg)  =   5.840e-03
                          Temperature (°C)  =  25.00
-                  Electrical balance (eq)  =   5.720e-13
+                  Electrical balance (eq)  =   6.468e-13
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
-                               Iterations  =  64
+                               Iterations  =  54 (155 overall)
                                   Total H  = 1.110126e+02
                                   Total O  = 5.540996e+01
 
@@ -14689,8 +14679,8 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
    H3O+            1.111e-07   1.027e-07    -6.954    -6.989    -0.034      0.00
    OH-             1.063e-07   9.713e-08    -6.973    -7.013    -0.039     (0)  
    H2O             5.556e+01   9.980e-01     1.745    -0.001     0.000     18.07
-C(-4)         6.713e-19
-   CH4             6.713e-19   6.724e-19   -18.173   -18.172     0.001     (0)  
+C(-4)         4.513e-18
+   CH4             4.513e-18   4.521e-18   -17.346   -17.345     0.001     (0)  
 C(4)          5.840e-03
    HCO3-           4.703e-03   4.303e-03    -2.328    -2.366    -0.039     (0)  
    CO2             9.958e-04   9.974e-04    -3.002    -3.001     0.001     (0)  
@@ -14719,13 +14709,13 @@ Ca            2.451e-03
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    Ca[13C]O3       6.095e-08   6.105e-08    -7.215    -7.214     0.001     (0)  
    CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-H(0)          1.818e-13
-   H2              9.088e-14   9.103e-14   -13.042   -13.041     0.001     (0)  
+H(0)          2.927e-13
+   H2              1.463e-13   1.466e-13   -12.835   -12.834     0.001     (0)  
 O(0)          0.000e+00
-   O2              0.000e+00   0.000e+00   -66.301   -66.300     0.001     (0)  
-   O[18O]          0.000e+00   0.000e+00   -68.700   -68.699     0.001     (0)  
-[13C](-4)     7.439e-21
-   [13C]H4         7.439e-21   7.451e-21   -20.128   -20.128     0.001     (0)  
+   O2              0.000e+00   0.000e+00   -66.715   -66.714     0.001     (0)  
+   O[18O]          0.000e+00   0.000e+00   -69.114   -69.113     0.001     (0)  
+[13C](-4)     5.002e-20
+   [13C]H4         5.002e-20   5.010e-20   -19.301   -19.300     0.001     (0)  
 [13C](4)      6.518e-05
    H[13C]O3-       5.258e-05   4.810e-05    -4.279    -4.318    -0.039     (0)  
    [13C]O2         1.104e-05   1.105e-05    -4.957    -4.956     0.001     (0)  
@@ -14744,8 +14734,8 @@ O(0)          0.000e+00
    H[13C][18O]2O-   2.093e-10   1.915e-10    -9.679    -9.718    -0.039     (0)  
    H[13C]O[18O]2-   2.093e-10   1.915e-10    -9.679    -9.718    -0.039     (0)  
    [13C]O2[18O]-2   1.872e-10   1.311e-10    -9.728    -9.882    -0.155     (0)  
-[14C](-4)     8.880e-33
-   [14C]H4         8.880e-33   8.894e-33   -32.052   -32.051     0.001     (0)  
+[14C](-4)     5.970e-32
+   [14C]H4         5.970e-32   5.980e-32   -31.224   -31.223     0.001     (0)  
 [14C](4)      7.837e-17
    H[14C]O3-       6.330e-17   5.792e-17   -16.199   -16.237    -0.039     (0)  
    [14C]O2         1.317e-17   1.319e-17   -16.880   -16.880     0.001     (0)  
@@ -14774,22 +14764,22 @@ O(0)          0.000e+00
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
 [18O](0)      0.000e+00
-   O[18O]          0.000e+00   0.000e+00   -68.700   -68.699     0.001     (0)  
-   [18O]2          0.000e+00   0.000e+00   -71.701   -71.700     0.001     (0)  
+   O[18O]          0.000e+00   0.000e+00   -69.114   -69.113     0.001     (0)  
+   [18O]2          0.000e+00   0.000e+00   -72.115   -72.114     0.001     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
   [13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
-  [13C]H4(g)      -17.27    -20.13   -2.86  [13C]H4
+  [13C]H4(g)      -16.44    -19.30   -2.86  [13C]H4
   [13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
   [13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
   [14C][18O]2(g)  -20.78    -22.28   -1.50  [14C][18O]2
-  [14C]H4(g)      -29.19    -32.05   -2.86  [14C]H4
+  [14C]H4(g)      -28.36    -31.22   -2.86  [14C]H4
   [14C]O2(g)      -15.41    -16.88   -1.47  [14C]O2
   [14C]O[18O](g)  -17.79    -19.58   -1.79  [14C]O[18O]
-  [18O]2(g)       -69.41    -71.70   -2.29  [18O]2
+  [18O]2(g)       -69.82    -72.11   -2.29  [18O]2
   C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
   Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
   Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
@@ -14803,14 +14793,14 @@ O(0)          0.000e+00
   CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
   CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
   Calcite          -0.01     -8.49   -8.48  CaCO3
-  CH4(g)          -15.31    -18.17   -2.86  CH4
+  CH4(g)          -14.48    -17.34   -2.86  CH4
   CO2(g)           -1.53     -3.00   -1.47  CO2
   CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-  H2(g)            -9.89    -13.04   -3.15  H2
+  H2(g)            -9.68    -12.83   -3.15  H2
   H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
   H2O(g)           -1.51     -0.00    1.51  H2O
-  O2(g)           -63.41    -66.30   -2.89  O2
-  O[18O](g)       -66.11    -69.00   -2.89  O[18O]
+  O2(g)           -63.82    -66.71   -2.89  O2
+  O[18O](g)       -66.52    -69.41   -2.89  O[18O]
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -14919,14 +14909,14 @@ Calcite                                     5.00e-04
 Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
 Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
 Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1   -5.6621e-12             0
+Alpha 18O HCO3-/H2O(l)                            1   -5.8842e-12             0
 Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
 Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1    -1.565e-09             0
+Alpha 18O CO3-2/H2O(l)                            1   -1.6678e-09             0
 Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
 Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
-Alpha 13C CH4(aq)/CO2(aq)                         1    1.2434e-11             0
-Alpha 14C CH4(aq)/CO2(aq)                         1    5.9952e-12             0
+Alpha 13C CH4(aq)/CO2(aq)                         1   -3.1086e-12             0
+Alpha 14C CH4(aq)/CO2(aq)                         1    1.3101e-11             0
 Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
 Alpha 13C Calcite/CO2(aq)                    1.0107        10.641        10.641
 Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
@@ -14944,16 +14934,16 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.989      Charge balance
-                                       pe  =  -2.059      Adjusted to redox equilibrium
+                                       pe  =  -2.140      Adjusted to redox equilibrium
                         Activity of water  =   0.998
                  Ionic strength (mol/kgw)  =   7.138e-03
                        Mass of water (kg)  =   9.971e-01
                  Total alkalinity (eq/kg)  =   4.902e-03
                        Total CO2 (mol/kg)  =   5.840e-03
                          Temperature (°C)  =  25.00
-                  Electrical balance (eq)  =   5.720e-13
+                  Electrical balance (eq)  =   6.468e-13
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
-                               Iterations  =  98
+                               Iterations  =  67 (168 overall)
                                   Total H  = 1.110126e+02
                                   Total O  = 5.540996e+01
 
@@ -14965,8 +14955,8 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
    H3O+            1.111e-07   1.027e-07    -6.954    -6.989    -0.034      0.00
    OH-             1.063e-07   9.713e-08    -6.973    -7.013    -0.039     (0)  
    H2O             5.556e+01   9.980e-01     1.745    -0.001     0.000     18.07
-C(-4)         9.176e-19
-   CH4             9.176e-19   9.191e-19   -18.037   -18.037     0.001     (0)  
+C(-4)         4.042e-18
+   CH4             4.042e-18   4.049e-18   -17.393   -17.393     0.001     (0)  
 C(4)          5.840e-03
    HCO3-           4.703e-03   4.303e-03    -2.328    -2.366    -0.039     (0)  
    CO2             9.958e-04   9.974e-04    -3.002    -3.001     0.001     (0)  
@@ -14995,13 +14985,13 @@ Ca            2.451e-03
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    Ca[13C]O3       6.095e-08   6.105e-08    -7.215    -7.214     0.001     (0)  
    CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-H(0)          1.965e-13
-   H2              9.826e-14   9.843e-14   -13.008   -13.007     0.001     (0)  
+H(0)          2.847e-13
+   H2              1.424e-13   1.426e-13   -12.847   -12.846     0.001     (0)  
 O(0)          0.000e+00
-   O2              0.000e+00   0.000e+00   -66.369   -66.368     0.001     (0)  
-   O[18O]          0.000e+00   0.000e+00   -68.768   -68.767     0.001     (0)  
-[13C](-4)     1.017e-20
-   [13C]H4         1.017e-20   1.019e-20   -19.993   -19.992     0.001     (0)  
+   O2              0.000e+00   0.000e+00   -66.691   -66.690     0.001     (0)  
+   O[18O]          0.000e+00   0.000e+00   -69.090   -69.089     0.001     (0)  
+[13C](-4)     4.480e-20
+   [13C]H4         4.480e-20   4.487e-20   -19.349   -19.348     0.001     (0)  
 [13C](4)      6.518e-05
    H[13C]O3-       5.258e-05   4.810e-05    -4.279    -4.318    -0.039     (0)  
    [13C]O2         1.104e-05   1.105e-05    -4.957    -4.956     0.001     (0)  
@@ -15020,8 +15010,8 @@ O(0)          0.000e+00
    H[13C][18O]2O-   2.093e-10   1.915e-10    -9.679    -9.718    -0.039     (0)  
    H[13C]O[18O]2-   2.093e-10   1.915e-10    -9.679    -9.718    -0.039     (0)  
    [13C]O2[18O]-2   1.872e-10   1.311e-10    -9.728    -9.882    -0.155     (0)  
-[14C](-4)     1.118e-32
-   [14C]H4         1.118e-32   1.120e-32   -31.952   -31.951     0.001     (0)  
+[14C](-4)     4.926e-32
+   [14C]H4         4.926e-32   4.934e-32   -31.308   -31.307     0.001     (0)  
 [14C](4)      7.219e-17
    H[14C]O3-       5.832e-17   5.335e-17   -16.234   -16.273    -0.039     (0)  
    [14C]O2         1.213e-17   1.215e-17   -16.916   -16.915     0.001     (0)  
@@ -15050,22 +15040,22 @@ O(0)          0.000e+00
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
 [18O](0)      0.000e+00
-   O[18O]          0.000e+00   0.000e+00   -68.768   -68.767     0.001     (0)  
-   [18O]2          0.000e+00   0.000e+00   -71.769   -71.768     0.001     (0)  
+   O[18O]          0.000e+00   0.000e+00   -69.090   -69.089     0.001     (0)  
+   [18O]2          0.000e+00   0.000e+00   -72.091   -72.090     0.001     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
   [13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
-  [13C]H4(g)      -17.13    -19.99   -2.86  [13C]H4
+  [13C]H4(g)      -16.49    -19.35   -2.86  [13C]H4
   [13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
   [13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
   [14C][18O]2(g)  -20.81    -22.32   -1.50  [14C][18O]2
-  [14C]H4(g)      -29.09    -31.95   -2.86  [14C]H4
+  [14C]H4(g)      -28.45    -31.31   -2.86  [14C]H4
   [14C]O2(g)      -15.45    -16.92   -1.47  [14C]O2
   [14C]O[18O](g)  -17.83    -19.62   -1.79  [14C]O[18O]
-  [18O]2(g)       -69.48    -71.77   -2.29  [18O]2
+  [18O]2(g)       -69.80    -72.09   -2.29  [18O]2
   C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
   Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
   Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
@@ -15079,14 +15069,14 @@ O(0)          0.000e+00
   CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
   CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
   Calcite          -0.01     -8.49   -8.48  CaCO3
-  CH4(g)          -15.18    -18.04   -2.86  CH4
+  CH4(g)          -14.53    -17.39   -2.86  CH4
   CO2(g)           -1.53     -3.00   -1.47  CO2
   CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-  H2(g)            -9.86    -13.01   -3.15  H2
+  H2(g)            -9.70    -12.85   -3.15  H2
   H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
   H2O(g)           -1.51     -0.00    1.51  H2O
-  O2(g)           -63.48    -66.37   -2.89  O2
-  O[18O](g)       -66.18    -69.07   -2.89  O[18O]
+  O2(g)           -63.80    -66.69   -2.89  O2
+  O[18O](g)       -66.50    -69.39   -2.89  O[18O]
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -15195,14 +15185,14 @@ Calcite                                     5.00e-04
 Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
 Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
 Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1   -2.5535e-12             0
+Alpha 18O HCO3-/H2O(l)                            1   -3.6637e-12             0
 Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
 Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1   -1.5291e-09             0
+Alpha 18O CO3-2/H2O(l)                            1   -1.4968e-09             0
 Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
 Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
-Alpha 13C CH4(aq)/CO2(aq)                         1   -2.9976e-12             0
-Alpha 14C CH4(aq)/CO2(aq)                         1    1.1102e-11             0
+Alpha 13C CH4(aq)/CO2(aq)                         1    7.1054e-12             0
+Alpha 14C CH4(aq)/CO2(aq)                         1   -2.9976e-12             0
 Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
 Alpha 13C Calcite/CO2(aq)                    1.0107        10.641        10.641
 Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
@@ -15220,16 +15210,16 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.989      Charge balance
-                                       pe  =  -2.038      Adjusted to redox equilibrium
+                                       pe  =  -2.141      Adjusted to redox equilibrium
                         Activity of water  =   0.998
                  Ionic strength (mol/kgw)  =   7.138e-03
                        Mass of water (kg)  =   9.971e-01
                  Total alkalinity (eq/kg)  =   4.902e-03
                        Total CO2 (mol/kg)  =   5.840e-03
                          Temperature (°C)  =  25.00
-                  Electrical balance (eq)  =   5.720e-13
+                  Electrical balance (eq)  =   6.468e-13
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
-                               Iterations  =  96
+                               Iterations  =  72
                                   Total H  = 1.110126e+02
                                   Total O  = 5.540996e+01
 
@@ -15241,8 +15231,8 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
    H3O+            1.111e-07   1.027e-07    -6.954    -6.989    -0.034      0.00
    OH-             1.063e-07   9.713e-08    -6.973    -7.013    -0.039     (0)  
    H2O             5.556e+01   9.980e-01     1.745    -0.001     0.000     18.07
-C(-4)         6.172e-19
-   CH4             6.172e-19   6.182e-19   -18.210   -18.209     0.001     (0)  
+C(-4)         4.148e-18
+   CH4             4.148e-18   4.155e-18   -17.382   -17.381     0.001     (0)  
 C(4)          5.840e-03
    HCO3-           4.703e-03   4.303e-03    -2.328    -2.366    -0.039     (0)  
    CO2             9.958e-04   9.974e-04    -3.002    -3.001     0.001     (0)  
@@ -15271,13 +15261,13 @@ Ca            2.451e-03
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    Ca[13C]O3       6.095e-08   6.105e-08    -7.215    -7.214     0.001     (0)  
    CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-H(0)          1.780e-13
-   H2              8.899e-14   8.914e-14   -13.051   -13.050     0.001     (0)  
+H(0)          2.866e-13
+   H2              1.433e-13   1.435e-13   -12.844   -12.843     0.001     (0)  
 O(0)          0.000e+00
-   O2              0.000e+00   0.000e+00   -66.283   -66.282     0.001     (0)  
-   O[18O]          0.000e+00   0.000e+00   -68.682   -68.681     0.001     (0)  
-[13C](-4)     6.840e-21
-   [13C]H4         6.840e-21   6.851e-21   -20.165   -20.164     0.001     (0)  
+   O2              0.000e+00   0.000e+00   -66.696   -66.696     0.001     (0)  
+   O[18O]          0.000e+00   0.000e+00   -69.095   -69.095     0.001     (0)  
+[13C](-4)     4.597e-20
+   [13C]H4         4.597e-20   4.605e-20   -19.338   -19.337     0.001     (0)  
 [13C](4)      6.519e-05
    H[13C]O3-       5.258e-05   4.810e-05    -4.279    -4.318    -0.039     (0)  
    [13C]O2         1.104e-05   1.105e-05    -4.957    -4.956     0.001     (0)  
@@ -15296,8 +15286,8 @@ O(0)          0.000e+00
    H[13C][18O]2O-   2.093e-10   1.915e-10    -9.679    -9.718    -0.039     (0)  
    H[13C]O[18O]2-   2.093e-10   1.915e-10    -9.679    -9.718    -0.039     (0)  
    [13C]O2[18O]-2   1.872e-10   1.311e-10    -9.728    -9.882    -0.155     (0)  
-[14C](-4)     6.929e-33
-   [14C]H4         6.929e-33   6.940e-33   -32.159   -32.159     0.001     (0)  
+[14C](-4)     4.657e-32
+   [14C]H4         4.657e-32   4.664e-32   -31.332   -31.331     0.001     (0)  
 [14C](4)      6.651e-17
    H[14C]O3-       5.372e-17   4.915e-17   -16.270   -16.308    -0.039     (0)  
    [14C]O2         1.118e-17   1.120e-17   -16.952   -16.951     0.001     (0)  
@@ -15326,22 +15316,22 @@ O(0)          0.000e+00
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
 [18O](0)      0.000e+00
-   O[18O]          0.000e+00   0.000e+00   -68.682   -68.681     0.001     (0)  
-   [18O]2          0.000e+00   0.000e+00   -71.683   -71.682     0.001     (0)  
+   O[18O]          0.000e+00   0.000e+00   -69.095   -69.095     0.001     (0)  
+   [18O]2          0.000e+00   0.000e+00   -72.096   -72.096     0.001     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
   [13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
-  [13C]H4(g)      -17.30    -20.16   -2.86  [13C]H4
+  [13C]H4(g)      -16.48    -19.34   -2.86  [13C]H4
   [13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
   [13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
   [14C][18O]2(g)  -20.85    -22.35   -1.50  [14C][18O]2
-  [14C]H4(g)      -29.30    -32.16   -2.86  [14C]H4
+  [14C]H4(g)      -28.47    -31.33   -2.86  [14C]H4
   [14C]O2(g)      -15.48    -16.95   -1.47  [14C]O2
   [14C]O[18O](g)  -17.86    -19.65   -1.79  [14C]O[18O]
-  [18O]2(g)       -69.39    -71.68   -2.29  [18O]2
+  [18O]2(g)       -69.81    -72.10   -2.29  [18O]2
   C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
   Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
   Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
@@ -15355,14 +15345,14 @@ O(0)          0.000e+00
   CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
   CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
   Calcite          -0.01     -8.49   -8.48  CaCO3
-  CH4(g)          -15.35    -18.21   -2.86  CH4
+  CH4(g)          -14.52    -17.38   -2.86  CH4
   CO2(g)           -1.53     -3.00   -1.47  CO2
   CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-  H2(g)            -9.90    -13.05   -3.15  H2
+  H2(g)            -9.69    -12.84   -3.15  H2
   H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
   H2O(g)           -1.51     -0.00    1.51  H2O
-  O2(g)           -63.39    -66.28   -2.89  O2
-  O[18O](g)       -66.09    -68.98   -2.89  O[18O]
+  O2(g)           -63.80    -66.70   -2.89  O2
+  O[18O](g)       -66.50    -69.40   -2.89  O[18O]
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -15471,14 +15461,14 @@ Calcite                                     5.00e-04
 Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
 Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
 Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1   -6.9944e-12             0
+Alpha 18O HCO3-/H2O(l)                            1   -3.8858e-12             0
 Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
 Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1   -1.6459e-09             0
+Alpha 18O CO3-2/H2O(l)                            1   -1.6159e-09             0
 Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
 Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
-Alpha 13C CH4(aq)/CO2(aq)                         1   -4.1078e-12             0
-Alpha 14C CH4(aq)/CO2(aq)                         1   -6.2172e-12             0
+Alpha 13C CH4(aq)/CO2(aq)                         1   -1.1102e-12             0
+Alpha 14C CH4(aq)/CO2(aq)                         1     5.107e-12             0
 Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
 Alpha 13C Calcite/CO2(aq)                    1.0107        10.641        10.641
 Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
@@ -15496,16 +15486,16 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.989      Charge balance
-                                       pe  =  -2.004      Adjusted to redox equilibrium
+                                       pe  =  -2.121      Adjusted to redox equilibrium
                         Activity of water  =   0.998
                  Ionic strength (mol/kgw)  =   7.138e-03
                        Mass of water (kg)  =   9.971e-01
                  Total alkalinity (eq/kg)  =   4.902e-03
                        Total CO2 (mol/kg)  =   5.840e-03
                          Temperature (°C)  =  25.00
-                  Electrical balance (eq)  =   5.720e-13
+                  Electrical balance (eq)  =   6.468e-13
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
-                               Iterations  =  98 (199 overall)
+                               Iterations  =  70
                                   Total H  = 1.110126e+02
                                   Total O  = 5.540996e+01
 
@@ -15517,8 +15507,8 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
    H3O+            1.111e-07   1.027e-07    -6.954    -6.989    -0.034      0.00
    OH-             1.063e-07   9.713e-08    -6.973    -7.013    -0.039     (0)  
    H2O             5.556e+01   9.980e-01     1.745    -0.001     0.000     18.07
-C(-4)         3.344e-19
-   CH4             3.344e-19   3.349e-19   -18.476   -18.475     0.001     (0)  
+C(-4)         2.840e-18
+   CH4             2.840e-18   2.845e-18   -17.547   -17.546     0.001     (0)  
 C(4)          5.840e-03
    HCO3-           4.703e-03   4.303e-03    -2.328    -2.366    -0.039     (0)  
    CO2             9.958e-04   9.974e-04    -3.002    -3.001     0.001     (0)  
@@ -15547,13 +15537,13 @@ Ca            2.451e-03
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    Ca[13C]O3       6.096e-08   6.106e-08    -7.215    -7.214     0.001     (0)  
    CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-H(0)          1.527e-13
-   H2              7.635e-14   7.647e-14   -13.117   -13.117     0.001     (0)  
+H(0)          2.607e-13
+   H2              1.303e-13   1.305e-13   -12.885   -12.884     0.001     (0)  
 O(0)          0.000e+00
-   O2              0.000e+00   0.000e+00   -66.149   -66.149     0.001     (0)  
-   O[18O]          0.000e+00   0.000e+00   -68.548   -68.548     0.001     (0)  
-[13C](-4)     3.706e-21
-   [13C]H4         3.706e-21   3.712e-21   -20.431   -20.430     0.001     (0)  
+   O2              0.000e+00   0.000e+00   -66.614   -66.613     0.001     (0)  
+   O[18O]          0.000e+00   0.000e+00   -69.013   -69.012     0.001     (0)  
+[13C](-4)     3.147e-20
+   [13C]H4         3.147e-20   3.153e-20   -19.502   -19.501     0.001     (0)  
 [13C](4)      6.519e-05
    H[13C]O3-       5.258e-05   4.810e-05    -4.279    -4.318    -0.039     (0)  
    [13C]O2         1.104e-05   1.105e-05    -4.957    -4.956     0.001     (0)  
@@ -15572,8 +15562,8 @@ O(0)          0.000e+00
    H[13C][18O]2O-   2.093e-10   1.915e-10    -9.679    -9.718    -0.039     (0)  
    H[13C]O[18O]2-   2.093e-10   1.915e-10    -9.679    -9.718    -0.039     (0)  
    [13C]O2[18O]-2   1.872e-10   1.311e-10    -9.728    -9.882    -0.155     (0)  
-[14C](-4)     3.458e-33
-   [14C]H4         3.458e-33   3.464e-33   -32.461   -32.460     0.001     (0)  
+[14C](-4)     2.937e-32
+   [14C]H4         2.937e-32   2.942e-32   -31.532   -31.531     0.001     (0)  
 [14C](4)      6.127e-17
    H[14C]O3-       4.949e-17   4.528e-17   -16.305   -16.344    -0.039     (0)  
    [14C]O2         1.030e-17   1.032e-17   -16.987   -16.987     0.001     (0)  
@@ -15602,22 +15592,22 @@ O(0)          0.000e+00
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
 [18O](0)      0.000e+00
-   O[18O]          0.000e+00   0.000e+00   -68.548   -68.548     0.001     (0)  
-   [18O]2          0.000e+00   0.000e+00   -71.550   -71.549     0.001     (0)  
+   O[18O]          0.000e+00   0.000e+00   -69.013   -69.012     0.001     (0)  
+   [18O]2          0.000e+00   0.000e+00   -72.014   -72.013     0.001     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
   [13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
-  [13C]H4(g)      -17.57    -20.43   -2.86  [13C]H4
+  [13C]H4(g)      -16.64    -19.50   -2.86  [13C]H4
   [13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
   [13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
   [14C][18O]2(g)  -20.88    -22.39   -1.50  [14C][18O]2
-  [14C]H4(g)      -29.60    -32.46   -2.86  [14C]H4
+  [14C]H4(g)      -28.67    -31.53   -2.86  [14C]H4
   [14C]O2(g)      -15.52    -16.99   -1.47  [14C]O2
   [14C]O[18O](g)  -17.90    -19.69   -1.79  [14C]O[18O]
-  [18O]2(g)       -69.26    -71.55   -2.29  [18O]2
+  [18O]2(g)       -69.72    -72.01   -2.29  [18O]2
   C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
   Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
   Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
@@ -15631,14 +15621,14 @@ O(0)          0.000e+00
   CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
   CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
   Calcite          -0.01     -8.49   -8.48  CaCO3
-  CH4(g)          -15.62    -18.48   -2.86  CH4
+  CH4(g)          -14.69    -17.55   -2.86  CH4
   CO2(g)           -1.53     -3.00   -1.47  CO2
   CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-  H2(g)            -9.97    -13.12   -3.15  H2
+  H2(g)            -9.73    -12.88   -3.15  H2
   H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
   H2O(g)           -1.51     -0.00    1.51  H2O
-  O2(g)           -63.26    -66.15   -2.89  O2
-  O[18O](g)       -65.96    -68.85   -2.89  O[18O]
+  O2(g)           -63.72    -66.61   -2.89  O2
+  O[18O](g)       -66.42    -69.31   -2.89  O[18O]
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -15747,14 +15737,14 @@ Calcite                                     5.00e-04
 Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
 Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
 Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1   -1.3323e-12             0
+Alpha 18O HCO3-/H2O(l)                            1   -2.5535e-12             0
 Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
 Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1   -1.5477e-09             0
+Alpha 18O CO3-2/H2O(l)                            1   -1.6555e-09             0
 Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
 Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
-Alpha 13C CH4(aq)/CO2(aq)                         1   -1.5543e-11             0
-Alpha 14C CH4(aq)/CO2(aq)                         1     4.885e-12             0
+Alpha 13C CH4(aq)/CO2(aq)                         1   -1.3323e-11             0
+Alpha 14C CH4(aq)/CO2(aq)                         1   -3.1086e-12             0
 Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
 Alpha 13C Calcite/CO2(aq)                    1.0107        10.641        10.641
 Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
@@ -15772,16 +15762,16 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.989      Charge balance
-                                       pe  =  -2.051      Adjusted to redox equilibrium
+                                       pe  =  -2.137      Adjusted to redox equilibrium
                         Activity of water  =   0.998
                  Ionic strength (mol/kgw)  =   7.138e-03
                        Mass of water (kg)  =   9.971e-01
                  Total alkalinity (eq/kg)  =   4.902e-03
                        Total CO2 (mol/kg)  =   5.840e-03
                          Temperature (°C)  =  25.00
-                  Electrical balance (eq)  =   5.720e-13
+                  Electrical balance (eq)  =   6.468e-13
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
-                               Iterations  = 118 (219 overall)
+                               Iterations  =  97
                                   Total H  = 1.110126e+02
                                   Total O  = 5.540996e+01
 
@@ -15793,8 +15783,8 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
    H3O+            1.111e-07   1.027e-07    -6.954    -6.989    -0.034      0.00
    OH-             1.063e-07   9.713e-08    -6.973    -7.013    -0.039     (0)  
    H2O             5.556e+01   9.980e-01     1.745    -0.001     0.000     18.07
-C(-4)         7.807e-19
-   CH4             7.807e-19   7.820e-19   -18.107   -18.107     0.001     (0)  
+C(-4)         3.867e-18
+   CH4             3.867e-18   3.873e-18   -17.413   -17.412     0.001     (0)  
 C(4)          5.840e-03
    HCO3-           4.703e-03   4.303e-03    -2.328    -2.366    -0.039     (0)  
    CO2             9.958e-04   9.974e-04    -3.002    -3.001     0.001     (0)  
@@ -15823,13 +15813,13 @@ Ca            2.451e-03
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    Ca[13C]O3       6.096e-08   6.106e-08    -7.215    -7.214     0.001     (0)  
    CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-H(0)          1.888e-13
-   H2              9.438e-14   9.453e-14   -13.025   -13.024     0.001     (0)  
+H(0)          2.816e-13
+   H2              1.408e-13   1.410e-13   -12.851   -12.851     0.001     (0)  
 O(0)          0.000e+00
-   O2              0.000e+00   0.000e+00   -66.334   -66.333     0.001     (0)  
-   O[18O]          0.000e+00   0.000e+00   -68.733   -68.732     0.001     (0)  
-[13C](-4)     8.653e-21
-   [13C]H4         8.653e-21   8.667e-21   -20.063   -20.062     0.001     (0)  
+   O2              0.000e+00   0.000e+00   -66.681   -66.680     0.001     (0)  
+   O[18O]          0.000e+00   0.000e+00   -69.080   -69.079     0.001     (0)  
+[13C](-4)     4.286e-20
+   [13C]H4         4.286e-20   4.293e-20   -19.368   -19.367     0.001     (0)  
 [13C](4)      6.519e-05
    H[13C]O3-       5.258e-05   4.810e-05    -4.279    -4.318    -0.039     (0)  
    [13C]O2         1.104e-05   1.105e-05    -4.957    -4.956     0.001     (0)  
@@ -15848,8 +15838,8 @@ O(0)          0.000e+00
    H[13C][18O]2O-   2.093e-10   1.915e-10    -9.679    -9.718    -0.039     (0)  
    H[13C]O[18O]2-   2.093e-10   1.915e-10    -9.679    -9.718    -0.039     (0)  
    [13C]O2[18O]-2   1.872e-10   1.311e-10    -9.728    -9.882    -0.155     (0)  
-[14C](-4)     7.438e-33
-   [14C]H4         7.438e-33   7.451e-33   -32.129   -32.128     0.001     (0)  
+[14C](-4)     3.684e-32
+   [14C]H4         3.684e-32   3.690e-32   -31.434   -31.433     0.001     (0)  
 [14C](4)      5.644e-17
    H[14C]O3-       4.559e-17   4.171e-17   -16.341   -16.380    -0.039     (0)  
    [14C]O2         9.487e-18   9.503e-18   -17.023   -17.022     0.001     (0)  
@@ -15878,22 +15868,22 @@ O(0)          0.000e+00
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
 [18O](0)      0.000e+00
-   O[18O]          0.000e+00   0.000e+00   -68.733   -68.732     0.001     (0)  
-   [18O]2          0.000e+00   0.000e+00   -71.734   -71.733     0.001     (0)  
+   O[18O]          0.000e+00   0.000e+00   -69.080   -69.079     0.001     (0)  
+   [18O]2          0.000e+00   0.000e+00   -72.081   -72.080     0.001     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
   [13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
-  [13C]H4(g)      -17.20    -20.06   -2.86  [13C]H4
+  [13C]H4(g)      -16.51    -19.37   -2.86  [13C]H4
   [13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
   [13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
   [14C][18O]2(g)  -20.92    -22.42   -1.50  [14C][18O]2
-  [14C]H4(g)      -29.27    -32.13   -2.86  [14C]H4
+  [14C]H4(g)      -28.57    -31.43   -2.86  [14C]H4
   [14C]O2(g)      -15.55    -17.02   -1.47  [14C]O2
   [14C]O[18O](g)  -17.94    -19.72   -1.79  [14C]O[18O]
-  [18O]2(g)       -69.44    -71.73   -2.29  [18O]2
+  [18O]2(g)       -69.79    -72.08   -2.29  [18O]2
   C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
   Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
   Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
@@ -15907,14 +15897,14 @@ O(0)          0.000e+00
   CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
   CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
   Calcite          -0.01     -8.49   -8.48  CaCO3
-  CH4(g)          -15.25    -18.11   -2.86  CH4
+  CH4(g)          -14.55    -17.41   -2.86  CH4
   CO2(g)           -1.53     -3.00   -1.47  CO2
   CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-  H2(g)            -9.87    -13.02   -3.15  H2
+  H2(g)            -9.70    -12.85   -3.15  H2
   H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
   H2O(g)           -1.51     -0.00    1.51  H2O
-  O2(g)           -63.44    -66.33   -2.89  O2
-  O[18O](g)       -66.14    -69.03   -2.89  O[18O]
+  O2(g)           -63.79    -66.68   -2.89  O2
+  O[18O](g)       -66.49    -69.38   -2.89  O[18O]
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -16023,14 +16013,14 @@ Calcite                                     5.00e-04
 Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
 Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
 Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1    -4.996e-12             0
+Alpha 18O HCO3-/H2O(l)                            1   -4.3299e-12             0
 Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
 Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1   -1.5606e-09             0
+Alpha 18O CO3-2/H2O(l)                            1   -1.6031e-09             0
 Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
 Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
-Alpha 13C CH4(aq)/CO2(aq)                         1     5.107e-12             0
-Alpha 14C CH4(aq)/CO2(aq)                         1     5.107e-12             0
+Alpha 13C CH4(aq)/CO2(aq)                         1   -1.2323e-11             0
+Alpha 14C CH4(aq)/CO2(aq)                         1   -4.1078e-12             0
 Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
 Alpha 13C Calcite/CO2(aq)                    1.0107        10.641        10.641
 Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
@@ -16048,16 +16038,16 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.989      Charge balance
-                                       pe  =  -2.145      Adjusted to redox equilibrium
+                                       pe  =  -2.188      Adjusted to redox equilibrium
                         Activity of water  =   0.998
                  Ionic strength (mol/kgw)  =   7.138e-03
                        Mass of water (kg)  =   9.971e-01
                  Total alkalinity (eq/kg)  =   4.902e-03
                        Total CO2 (mol/kg)  =   5.840e-03
                          Temperature (°C)  =  25.00
-                  Electrical balance (eq)  =   5.720e-13
+                  Electrical balance (eq)  =   6.468e-13
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
-                               Iterations  =  89
+                               Iterations  = 106 (207 overall)
                                   Total H  = 1.110126e+02
                                   Total O  = 5.540996e+01
 
@@ -16069,8 +16059,8 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
    H3O+            1.111e-07   1.027e-07    -6.954    -6.989    -0.034      0.00
    OH-             1.063e-07   9.713e-08    -6.973    -7.013    -0.039     (0)  
    H2O             5.556e+01   9.980e-01     1.745    -0.001     0.000     18.07
-C(-4)         4.479e-18
-   CH4             4.479e-18   4.486e-18   -17.349   -17.348     0.001     (0)  
+C(-4)         9.879e-18
+   CH4             9.879e-18   9.895e-18   -17.005   -17.005     0.001     (0)  
 C(4)          5.840e-03
    HCO3-           4.703e-03   4.303e-03    -2.328    -2.366    -0.039     (0)  
    CO2             9.958e-04   9.974e-04    -3.002    -3.001     0.001     (0)  
@@ -16099,13 +16089,13 @@ Ca            2.451e-03
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    Ca[13C]O3       6.096e-08   6.106e-08    -7.215    -7.214     0.001     (0)  
    CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-H(0)          2.921e-13
-   H2              1.461e-13   1.463e-13   -12.835   -12.835     0.001     (0)  
+H(0)          3.560e-13
+   H2              1.780e-13   1.783e-13   -12.750   -12.749     0.001     (0)  
 O(0)          0.000e+00
-   O2              0.000e+00   0.000e+00   -66.713   -66.712     0.001     (0)  
-   O[18O]          0.000e+00   0.000e+00   -69.112   -69.111     0.001     (0)  
-[13C](-4)     4.964e-20
-   [13C]H4         4.964e-20   4.972e-20   -19.304   -19.303     0.001     (0)  
+   O2              0.000e+00   0.000e+00   -66.885   -66.884     0.001     (0)  
+   O[18O]          0.000e+00   0.000e+00   -69.284   -69.283     0.001     (0)  
+[13C](-4)     1.095e-19
+   [13C]H4         1.095e-19   1.097e-19   -18.961   -18.960     0.001     (0)  
 [13C](4)      6.519e-05
    H[13C]O3-       5.258e-05   4.811e-05    -4.279    -4.318    -0.039     (0)  
    [13C]O2         1.104e-05   1.105e-05    -4.957    -4.956     0.001     (0)  
@@ -16124,8 +16114,8 @@ O(0)          0.000e+00
    H[13C][18O]2O-   2.093e-10   1.915e-10    -9.679    -9.718    -0.039     (0)  
    H[13C]O[18O]2-   2.093e-10   1.915e-10    -9.679    -9.718    -0.039     (0)  
    [13C]O2[18O]-2   1.872e-10   1.311e-10    -9.728    -9.882    -0.155     (0)  
-[14C](-4)     3.931e-32
-   [14C]H4         3.931e-32   3.938e-32   -31.405   -31.405     0.001     (0)  
+[14C](-4)     8.671e-32
+   [14C]H4         8.671e-32   8.685e-32   -31.062   -31.061     0.001     (0)  
 [14C](4)      5.200e-17
    H[14C]O3-       4.200e-17   3.843e-17   -16.377   -16.415    -0.039     (0)  
    [14C]O2         8.740e-18   8.754e-18   -17.058   -17.058     0.001     (0)  
@@ -16154,22 +16144,22 @@ O(0)          0.000e+00
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
 [18O](0)      0.000e+00
-   O[18O]          0.000e+00   0.000e+00   -69.112   -69.111     0.001     (0)  
-   [18O]2          0.000e+00   0.000e+00   -72.113   -72.112     0.001     (0)  
+   O[18O]          0.000e+00   0.000e+00   -69.284   -69.283     0.001     (0)  
+   [18O]2          0.000e+00   0.000e+00   -72.285   -72.284     0.001     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
   [13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
-  [13C]H4(g)      -16.44    -19.30   -2.86  [13C]H4
+  [13C]H4(g)      -16.10    -18.96   -2.86  [13C]H4
   [13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
   [13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
   [14C][18O]2(g)  -20.95    -22.46   -1.50  [14C][18O]2
-  [14C]H4(g)      -28.54    -31.40   -2.86  [14C]H4
+  [14C]H4(g)      -28.20    -31.06   -2.86  [14C]H4
   [14C]O2(g)      -15.59    -17.06   -1.47  [14C]O2
   [14C]O[18O](g)  -17.97    -19.76   -1.79  [14C]O[18O]
-  [18O]2(g)       -69.82    -72.11   -2.29  [18O]2
+  [18O]2(g)       -69.99    -72.28   -2.29  [18O]2
   C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
   Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
   Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
@@ -16183,14 +16173,14 @@ O(0)          0.000e+00
   CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
   CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
   Calcite          -0.01     -8.49   -8.48  CaCO3
-  CH4(g)          -14.49    -17.35   -2.86  CH4
+  CH4(g)          -14.14    -17.00   -2.86  CH4
   CO2(g)           -1.53     -3.00   -1.47  CO2
   CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-  H2(g)            -9.68    -12.83   -3.15  H2
+  H2(g)            -9.60    -12.75   -3.15  H2
   H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
   H2O(g)           -1.51     -0.00    1.51  H2O
-  O2(g)           -63.82    -66.71   -2.89  O2
-  O[18O](g)       -66.52    -69.41   -2.89  O[18O]
+  O2(g)           -63.99    -66.88   -2.89  O2
+  O[18O](g)       -66.69    -69.58   -2.89  O[18O]
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -16299,14 +16289,14 @@ Calcite                                     5.00e-04
 Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
 Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
 Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1   -1.7764e-12             0
+Alpha 18O HCO3-/H2O(l)                            1   -3.8858e-12             0
 Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
 Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1   -1.7349e-09             0
+Alpha 18O CO3-2/H2O(l)                            1   -1.7791e-09             0
 Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
 Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
-Alpha 13C CH4(aq)/CO2(aq)                         1    1.5543e-11             0
-Alpha 14C CH4(aq)/CO2(aq)                         1    7.3275e-12             0
+Alpha 13C CH4(aq)/CO2(aq)                         1    1.7764e-12             0
+Alpha 14C CH4(aq)/CO2(aq)                         1    1.7764e-12             0
 Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
 Alpha 13C Calcite/CO2(aq)                    1.0107        10.641        10.641
 Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
@@ -16324,16 +16314,16 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.989      Charge balance
-                                       pe  =  -2.029      Adjusted to redox equilibrium
+                                       pe  =  -2.134      Adjusted to redox equilibrium
                         Activity of water  =   0.998
                  Ionic strength (mol/kgw)  =   7.138e-03
                        Mass of water (kg)  =   9.971e-01
                  Total alkalinity (eq/kg)  =   4.902e-03
                        Total CO2 (mol/kg)  =   5.840e-03
                          Temperature (°C)  =  25.00
-                  Electrical balance (eq)  =   5.720e-13
+                  Electrical balance (eq)  =   6.468e-13
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
-                               Iterations  = 178 (279 overall)
+                               Iterations  =  55
                                   Total H  = 1.110126e+02
                                   Total O  = 5.540996e+01
 
@@ -16345,8 +16335,8 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
    H3O+            1.111e-07   1.027e-07    -6.954    -6.989    -0.034      0.00
    OH-             1.063e-07   9.713e-08    -6.973    -7.013    -0.039     (0)  
    H2O             5.556e+01   9.980e-01     1.745    -0.001     0.000     18.07
-C(-4)         5.279e-19
-   CH4             5.279e-19   5.287e-19   -18.277   -18.277     0.001     (0)  
+C(-4)         3.665e-18
+   CH4             3.665e-18   3.671e-18   -17.436   -17.435     0.001     (0)  
 C(4)          5.840e-03
    HCO3-           4.703e-03   4.303e-03    -2.328    -2.366    -0.039     (0)  
    CO2             9.958e-04   9.974e-04    -3.002    -3.001     0.001     (0)  
@@ -16375,13 +16365,13 @@ Ca            2.451e-03
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    Ca[13C]O3       6.096e-08   6.106e-08    -7.215    -7.214     0.001     (0)  
    CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-H(0)          1.712e-13
-   H2              8.558e-14   8.572e-14   -13.068   -13.067     0.001     (0)  
+H(0)          2.778e-13
+   H2              1.389e-13   1.391e-13   -12.857   -12.857     0.001     (0)  
 O(0)          0.000e+00
-   O2              0.000e+00   0.000e+00   -66.249   -66.248     0.001     (0)  
-   O[18O]          0.000e+00   0.000e+00   -68.648   -68.647     0.001     (0)  
-[13C](-4)     5.850e-21
-   [13C]H4         5.850e-21   5.860e-21   -20.233   -20.232     0.001     (0)  
+   O2              0.000e+00   0.000e+00   -66.669   -66.669     0.001     (0)  
+   O[18O]          0.000e+00   0.000e+00   -69.068   -69.068     0.001     (0)  
+[13C](-4)     4.061e-20
+   [13C]H4         4.061e-20   4.068e-20   -19.391   -19.391     0.001     (0)  
 [13C](4)      6.519e-05
    H[13C]O3-       5.258e-05   4.811e-05    -4.279    -4.318    -0.039     (0)  
    [13C]O2         1.104e-05   1.105e-05    -4.957    -4.956     0.001     (0)  
@@ -16400,8 +16390,8 @@ O(0)          0.000e+00
    H[13C][18O]2O-   2.093e-10   1.915e-10    -9.679    -9.718    -0.039     (0)  
    H[13C]O[18O]2-   2.093e-10   1.915e-10    -9.679    -9.718    -0.039     (0)  
    [13C]O2[18O]-2   1.872e-10   1.311e-10    -9.728    -9.882    -0.155     (0)  
-[14C](-4)     4.268e-33
-   [14C]H4         4.268e-33   4.275e-33   -32.370   -32.369     0.001     (0)  
+[14C](-4)     2.963e-32
+   [14C]H4         2.963e-32   2.968e-32   -31.528   -31.528     0.001     (0)  
 [14C](4)      4.790e-17
    H[14C]O3-       3.869e-17   3.540e-17   -16.412   -16.451    -0.039     (0)  
    [14C]O2         8.051e-18   8.065e-18   -17.094   -17.093     0.001     (0)  
@@ -16430,22 +16420,22 @@ O(0)          0.000e+00
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
 [18O](0)      0.000e+00
-   O[18O]          0.000e+00   0.000e+00   -68.648   -68.647     0.001     (0)  
-   [18O]2          0.000e+00   0.000e+00   -71.649   -71.648     0.001     (0)  
+   O[18O]          0.000e+00   0.000e+00   -69.068   -69.068     0.001     (0)  
+   [18O]2          0.000e+00   0.000e+00   -72.069   -72.069     0.001     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
   [13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
-  [13C]H4(g)      -17.37    -20.23   -2.86  [13C]H4
+  [13C]H4(g)      -16.53    -19.39   -2.86  [13C]H4
   [13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
   [13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
   [14C][18O]2(g)  -20.99    -22.49   -1.50  [14C][18O]2
-  [14C]H4(g)      -29.51    -32.37   -2.86  [14C]H4
+  [14C]H4(g)      -28.67    -31.53   -2.86  [14C]H4
   [14C]O2(g)      -15.62    -17.09   -1.47  [14C]O2
   [14C]O[18O](g)  -18.01    -19.79   -1.79  [14C]O[18O]
-  [18O]2(g)       -69.36    -71.65   -2.29  [18O]2
+  [18O]2(g)       -69.78    -72.07   -2.29  [18O]2
   C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
   Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
   Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
@@ -16459,14 +16449,14 @@ O(0)          0.000e+00
   CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
   CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
   Calcite          -0.01     -8.49   -8.48  CaCO3
-  CH4(g)          -15.42    -18.28   -2.86  CH4
+  CH4(g)          -14.58    -17.44   -2.86  CH4
   CO2(g)           -1.53     -3.00   -1.47  CO2
   CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-  H2(g)            -9.92    -13.07   -3.15  H2
+  H2(g)            -9.71    -12.86   -3.15  H2
   H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
   H2O(g)           -1.51     -0.00    1.51  H2O
-  O2(g)           -63.36    -66.25   -2.89  O2
-  O[18O](g)       -66.06    -68.95   -2.89  O[18O]
+  O2(g)           -63.78    -66.67   -2.89  O2
+  O[18O](g)       -66.48    -69.37   -2.89  O[18O]
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -16575,14 +16565,14 @@ Calcite                                     5.00e-04
 Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
 Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
 Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1   -3.2196e-12             0
+Alpha 18O HCO3-/H2O(l)                            1   -2.4425e-12             0
 Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
 Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1   -1.7299e-09             0
+Alpha 18O CO3-2/H2O(l)                            1   -1.7085e-09             0
 Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
 Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
-Alpha 13C CH4(aq)/CO2(aq)                         1   -3.3307e-12             0
-Alpha 14C CH4(aq)/CO2(aq)                         1    1.1102e-12             0
+Alpha 13C CH4(aq)/CO2(aq)                         1    7.3275e-12             0
+Alpha 14C CH4(aq)/CO2(aq)                         1    1.5765e-11             0
 Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
 Alpha 13C Calcite/CO2(aq)                    1.0107        10.641        10.641
 Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
@@ -16600,16 +16590,16 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.989      Charge balance
-                                       pe  =  -2.064      Adjusted to redox equilibrium
+                                       pe  =  -2.156      Adjusted to redox equilibrium
                         Activity of water  =   0.998
                  Ionic strength (mol/kgw)  =   7.138e-03
                        Mass of water (kg)  =   9.971e-01
                  Total alkalinity (eq/kg)  =   4.902e-03
                        Total CO2 (mol/kg)  =   5.840e-03
                          Temperature (°C)  =  25.00
-                  Electrical balance (eq)  =   5.720e-13
+                  Electrical balance (eq)  =   6.468e-13
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
-                               Iterations  =  75 (176 overall)
+                               Iterations  = 108 (209 overall)
                                   Total H  = 1.110126e+02
                                   Total O  = 5.540996e+01
 
@@ -16621,8 +16611,8 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
    H3O+            1.111e-07   1.027e-07    -6.954    -6.989    -0.034      0.00
    OH-             1.063e-07   9.713e-08    -6.973    -7.013    -0.039     (0)  
    H2O             5.556e+01   9.980e-01     1.745    -0.001     0.000     18.07
-C(-4)         9.984e-19
-   CH4             9.984e-19   1.000e-18   -18.001   -18.000     0.001     (0)  
+C(-4)         5.479e-18
+   CH4             5.479e-18   5.488e-18   -17.261   -17.261     0.001     (0)  
 C(4)          5.840e-03
    HCO3-           4.703e-03   4.303e-03    -2.328    -2.366    -0.039     (0)  
    CO2             9.958e-04   9.974e-04    -3.002    -3.001     0.001     (0)  
@@ -16651,13 +16641,13 @@ Ca            2.451e-03
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    Ca[13C]O3       6.096e-08   6.106e-08    -7.215    -7.214     0.001     (0)  
    CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-H(0)          2.007e-13
-   H2              1.004e-13   1.005e-13   -12.998   -12.998     0.001     (0)  
+H(0)          3.072e-13
+   H2              1.536e-13   1.539e-13   -12.814   -12.813     0.001     (0)  
 O(0)          0.000e+00
-   O2              0.000e+00   0.000e+00   -66.387   -66.386     0.001     (0)  
-   O[18O]          0.000e+00   0.000e+00   -68.786   -68.785     0.001     (0)  
-[13C](-4)     1.107e-20
-   [13C]H4         1.107e-20   1.108e-20   -19.956   -19.955     0.001     (0)  
+   O2              0.000e+00   0.000e+00   -66.757   -66.756     0.001     (0)  
+   O[18O]          0.000e+00   0.000e+00   -69.156   -69.155     0.001     (0)  
+[13C](-4)     6.073e-20
+   [13C]H4         6.073e-20   6.083e-20   -19.217   -19.216     0.001     (0)  
 [13C](4)      6.519e-05
    H[13C]O3-       5.258e-05   4.811e-05    -4.279    -4.318    -0.039     (0)  
    [13C]O2         1.104e-05   1.105e-05    -4.957    -4.956     0.001     (0)  
@@ -16676,8 +16666,8 @@ O(0)          0.000e+00
    H[13C][18O]2O-   2.093e-10   1.915e-10    -9.679    -9.718    -0.039     (0)  
    H[13C]O[18O]2-   2.093e-10   1.915e-10    -9.679    -9.718    -0.039     (0)  
    [13C]O2[18O]-2   1.872e-10   1.311e-10    -9.728    -9.882    -0.155     (0)  
-[14C](-4)     7.436e-33
-   [14C]H4         7.436e-33   7.449e-33   -32.129   -32.128     0.001     (0)  
+[14C](-4)     4.081e-32
+   [14C]H4         4.081e-32   4.088e-32   -31.389   -31.389     0.001     (0)  
 [14C](4)      4.413e-17
    H[14C]O3-       3.565e-17   3.261e-17   -16.448   -16.487    -0.039     (0)  
    [14C]O2         7.417e-18   7.429e-18   -17.130   -17.129     0.001     (0)  
@@ -16706,22 +16696,22 @@ O(0)          0.000e+00
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
 [18O](0)      0.000e+00
-   O[18O]          0.000e+00   0.000e+00   -68.786   -68.785     0.001     (0)  
-   [18O]2          0.000e+00   0.000e+00   -71.787   -71.786     0.001     (0)  
+   O[18O]          0.000e+00   0.000e+00   -69.156   -69.155     0.001     (0)  
+   [18O]2          0.000e+00   0.000e+00   -72.157   -72.156     0.001     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
   [13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
-  [13C]H4(g)      -17.10    -19.96   -2.86  [13C]H4
+  [13C]H4(g)      -16.36    -19.22   -2.86  [13C]H4
   [13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
   [13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
   [14C][18O]2(g)  -21.03    -22.53   -1.50  [14C][18O]2
-  [14C]H4(g)      -29.27    -32.13   -2.86  [14C]H4
+  [14C]H4(g)      -28.53    -31.39   -2.86  [14C]H4
   [14C]O2(g)      -15.66    -17.13   -1.47  [14C]O2
   [14C]O[18O](g)  -18.04    -19.83   -1.79  [14C]O[18O]
-  [18O]2(g)       -69.50    -71.79   -2.29  [18O]2
+  [18O]2(g)       -69.87    -72.16   -2.29  [18O]2
   C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
   Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
   Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
@@ -16735,14 +16725,14 @@ O(0)          0.000e+00
   CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
   CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
   Calcite          -0.01     -8.49   -8.48  CaCO3
-  CH4(g)          -15.14    -18.00   -2.86  CH4
+  CH4(g)          -14.40    -17.26   -2.86  CH4
   CO2(g)           -1.53     -3.00   -1.47  CO2
   CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-  H2(g)            -9.85    -13.00   -3.15  H2
+  H2(g)            -9.66    -12.81   -3.15  H2
   H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
   H2O(g)           -1.51     -0.00    1.51  H2O
-  O2(g)           -63.49    -66.39   -2.89  O2
-  O[18O](g)       -66.19    -69.09   -2.89  O[18O]
+  O2(g)           -63.86    -66.76   -2.89  O2
+  O[18O](g)       -66.56    -69.46   -2.89  O[18O]
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -16851,14 +16841,14 @@ Calcite                                     5.00e-04
 Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
 Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
 Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1   -7.9936e-12             0
+Alpha 18O HCO3-/H2O(l)                            1   -5.6621e-12             0
 Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
 Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1   -1.7544e-09             0
+Alpha 18O CO3-2/H2O(l)                            1   -1.8715e-09             0
 Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
 Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
-Alpha 13C CH4(aq)/CO2(aq)                         1   -6.9944e-12             0
-Alpha 14C CH4(aq)/CO2(aq)                         1    -1.521e-11             0
+Alpha 13C CH4(aq)/CO2(aq)                         1    5.9952e-12             0
+Alpha 14C CH4(aq)/CO2(aq)                         1             0             0
 Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
 Alpha 13C Calcite/CO2(aq)                    1.0107        10.641        10.641
 Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
@@ -16876,16 +16866,16 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.989      Charge balance
-                                       pe  =  -2.179      Adjusted to redox equilibrium
+                                       pe  =  -2.223      Adjusted to redox equilibrium
                         Activity of water  =   0.998
                  Ionic strength (mol/kgw)  =   7.138e-03
                        Mass of water (kg)  =   9.971e-01
                  Total alkalinity (eq/kg)  =   4.902e-03
                        Total CO2 (mol/kg)  =   5.840e-03
                          Temperature (°C)  =  25.00
-                  Electrical balance (eq)  =   5.720e-13
+                  Electrical balance (eq)  =   6.467e-13
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
-                               Iterations  = 127 (228 overall)
+                               Iterations  =  84
                                   Total H  = 1.110126e+02
                                   Total O  = 5.540996e+01
 
@@ -16897,8 +16887,8 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
    H3O+            1.111e-07   1.027e-07    -6.954    -6.989    -0.034      0.00
    OH-             1.063e-07   9.713e-08    -6.973    -7.013    -0.039     (0)  
    H2O             5.556e+01   9.980e-01     1.745    -0.001     0.000     18.07
-C(-4)         8.337e-18
-   CH4             8.337e-18   8.350e-18   -17.079   -17.078     0.001     (0)  
+C(-4)         1.887e-17
+   CH4             1.887e-17   1.890e-17   -16.724   -16.724     0.001     (0)  
 C(4)          5.840e-03
    HCO3-           4.703e-03   4.303e-03    -2.328    -2.366    -0.039     (0)  
    CO2             9.958e-04   9.974e-04    -3.002    -3.001     0.001     (0)  
@@ -16927,13 +16917,13 @@ Ca            2.451e-03
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    Ca[13C]O3       6.096e-08   6.106e-08    -7.215    -7.214     0.001     (0)  
    CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-H(0)          3.412e-13
-   H2              1.706e-13   1.709e-13   -12.768   -12.767     0.001     (0)  
+H(0)          4.185e-13
+   H2              2.092e-13   2.096e-13   -12.679   -12.679     0.001     (0)  
 O(0)          0.000e+00
-   O2              0.000e+00   0.000e+00   -66.848   -66.847     0.001     (0)  
-   O[18O]          0.000e+00   0.000e+00   -69.247   -69.246     0.001     (0)  
-[13C](-4)     9.240e-20
-   [13C]H4         9.240e-20   9.255e-20   -19.034   -19.034     0.001     (0)  
+   O2              0.000e+00   0.000e+00   -67.025   -67.025     0.001     (0)  
+   O[18O]          0.000e+00   0.000e+00   -69.424   -69.423     0.001     (0)  
+[13C](-4)     2.091e-19
+   [13C]H4         2.091e-19   2.094e-19   -18.680   -18.679     0.001     (0)  
 [13C](4)      6.519e-05
    H[13C]O3-       5.258e-05   4.811e-05    -4.279    -4.318    -0.039     (0)  
    [13C]O2         1.104e-05   1.105e-05    -4.957    -4.956     0.001     (0)  
@@ -16952,8 +16942,8 @@ O(0)          0.000e+00
    H[13C][18O]2O-   2.093e-10   1.915e-10    -9.679    -9.718    -0.039     (0)  
    H[13C]O[18O]2-   2.093e-10   1.915e-10    -9.679    -9.718    -0.039     (0)  
    [13C]O2[18O]-2   1.872e-10   1.311e-10    -9.728    -9.882    -0.155     (0)  
-[14C](-4)     5.720e-32
-   [14C]H4         5.720e-32   5.730e-32   -31.243   -31.242     0.001     (0)  
+[14C](-4)     1.295e-31
+   [14C]H4         1.295e-31   1.297e-31   -30.888   -30.887     0.001     (0)  
 [14C](4)      4.065e-17
    H[14C]O3-       3.284e-17   3.004e-17   -16.484   -16.522    -0.039     (0)  
    [14C]O2         6.833e-18   6.844e-18   -17.165   -17.165     0.001     (0)  
@@ -16982,22 +16972,22 @@ O(0)          0.000e+00
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
 [18O](0)      0.000e+00
-   O[18O]          0.000e+00   0.000e+00   -69.247   -69.246     0.001     (0)  
-   [18O]2          0.000e+00   0.000e+00   -72.248   -72.247     0.001     (0)  
+   O[18O]          0.000e+00   0.000e+00   -69.424   -69.423     0.001     (0)  
+   [18O]2          0.000e+00   0.000e+00   -72.425   -72.425     0.001     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
   [13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
-  [13C]H4(g)      -16.17    -19.03   -2.86  [13C]H4
+  [13C]H4(g)      -15.82    -18.68   -2.86  [13C]H4
   [13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
   [13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
   [14C][18O]2(g)  -21.06    -22.56   -1.50  [14C][18O]2
-  [14C]H4(g)      -28.38    -31.24   -2.86  [14C]H4
+  [14C]H4(g)      -28.03    -30.89   -2.86  [14C]H4
   [14C]O2(g)      -15.70    -17.16   -1.47  [14C]O2
   [14C]O[18O](g)  -18.08    -19.86   -1.79  [14C]O[18O]
-  [18O]2(g)       -69.96    -72.25   -2.29  [18O]2
+  [18O]2(g)       -70.13    -72.42   -2.29  [18O]2
   C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
   Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
   Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
@@ -17011,14 +17001,14 @@ O(0)          0.000e+00
   CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
   CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
   Calcite          -0.01     -8.49   -8.48  CaCO3
-  CH4(g)          -14.22    -17.08   -2.86  CH4
+  CH4(g)          -13.86    -16.72   -2.86  CH4
   CO2(g)           -1.53     -3.00   -1.47  CO2
   CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-  H2(g)            -9.62    -12.77   -3.15  H2
+  H2(g)            -9.53    -12.68   -3.15  H2
   H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
   H2O(g)           -1.51     -0.00    1.51  H2O
-  O2(g)           -63.95    -66.85   -2.89  O2
-  O[18O](g)       -66.65    -69.55   -2.89  O[18O]
+  O2(g)           -64.13    -67.02   -2.89  O2
+  O[18O](g)       -66.83    -69.72   -2.89  O[18O]
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -17127,14 +17117,14 @@ Calcite                                     5.00e-04
 Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
 Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
 Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1   -4.1078e-12             0
+Alpha 18O HCO3-/H2O(l)                            1   -2.7756e-12             0
 Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
 Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1   -1.6076e-09             0
+Alpha 18O CO3-2/H2O(l)                            1   -1.5193e-09             0
 Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
 Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
-Alpha 13C CH4(aq)/CO2(aq)                         1   -3.1086e-12             0
-Alpha 14C CH4(aq)/CO2(aq)                         1   -1.3212e-11             0
+Alpha 13C CH4(aq)/CO2(aq)                         1   -9.1038e-12             0
+Alpha 14C CH4(aq)/CO2(aq)                         1   -1.9207e-11             0
 Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
 Alpha 13C Calcite/CO2(aq)                    1.0107        10.641        10.641
 Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
@@ -17152,16 +17142,16 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.989      Charge balance
-                                       pe  =  -2.211      Adjusted to redox equilibrium
+                                       pe  =  -2.243      Adjusted to redox equilibrium
                         Activity of water  =   0.998
                  Ionic strength (mol/kgw)  =   7.138e-03
                        Mass of water (kg)  =   9.971e-01
                  Total alkalinity (eq/kg)  =   4.902e-03
                        Total CO2 (mol/kg)  =   5.840e-03
                          Temperature (°C)  =  25.00
-                  Electrical balance (eq)  =   5.720e-13
+                  Electrical balance (eq)  =   6.468e-13
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
-                               Iterations  =  64 (165 overall)
+                               Iterations  =  67
                                   Total H  = 1.110126e+02
                                   Total O  = 5.540996e+01
 
@@ -17173,8 +17163,8 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
    H3O+            1.111e-07   1.027e-07    -6.954    -6.989    -0.034      0.00
    OH-             1.063e-07   9.713e-08    -6.973    -7.013    -0.039     (0)  
    H2O             5.556e+01   9.980e-01     1.745    -0.001     0.000     18.07
-C(-4)         1.490e-17
-   CH4             1.490e-17   1.493e-17   -16.827   -16.826     0.001     (0)  
+C(-4)         2.689e-17
+   CH4             2.689e-17   2.693e-17   -16.570   -16.570     0.001     (0)  
 C(4)          5.840e-03
    HCO3-           4.703e-03   4.303e-03    -2.328    -2.366    -0.039     (0)  
    CO2             9.958e-04   9.974e-04    -3.002    -3.001     0.001     (0)  
@@ -17203,13 +17193,13 @@ Ca            2.451e-03
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    Ca[13C]O3       6.096e-08   6.106e-08    -7.215    -7.214     0.001     (0)  
    CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-H(0)          3.945e-13
-   H2              1.973e-13   1.976e-13   -12.705   -12.704     0.001     (0)  
+H(0)          4.573e-13
+   H2              2.286e-13   2.290e-13   -12.641   -12.640     0.001     (0)  
 O(0)          0.000e+00
-   O2              0.000e+00   0.000e+00   -66.974   -66.973     0.001     (0)  
-   O[18O]          0.000e+00   0.000e+00   -69.373   -69.372     0.001     (0)  
-[13C](-4)     1.652e-19
-   [13C]H4         1.652e-19   1.654e-19   -18.782   -18.781     0.001     (0)  
+   O2              0.000e+00   0.000e+00   -67.102   -67.101     0.001     (0)  
+   O[18O]          0.000e+00   0.000e+00   -69.501   -69.500     0.001     (0)  
+[13C](-4)     2.980e-19
+   [13C]H4         2.980e-19   2.985e-19   -18.526   -18.525     0.001     (0)  
 [13C](4)      6.519e-05
    H[13C]O3-       5.258e-05   4.811e-05    -4.279    -4.318    -0.039     (0)  
    [13C]O2         1.104e-05   1.105e-05    -4.957    -4.956     0.001     (0)  
@@ -17228,8 +17218,8 @@ O(0)          0.000e+00
    H[13C][18O]2O-   2.093e-10   1.915e-10    -9.679    -9.718    -0.039     (0)  
    H[13C]O[18O]2-   2.093e-10   1.915e-10    -9.679    -9.718    -0.039     (0)  
    [13C]O2[18O]-2   1.872e-10   1.311e-10    -9.728    -9.882    -0.155     (0)  
-[14C](-4)     9.419e-32
-   [14C]H4         9.419e-32   9.435e-32   -31.026   -31.025     0.001     (0)  
+[14C](-4)     1.700e-31
+   [14C]H4         1.700e-31   1.703e-31   -30.770   -30.769     0.001     (0)  
 [14C](4)      3.745e-17
    H[14C]O3-       3.025e-17   2.768e-17   -16.519   -16.558    -0.039     (0)  
    [14C]O2         6.295e-18   6.305e-18   -17.201   -17.200     0.001     (0)  
@@ -17258,22 +17248,22 @@ O(0)          0.000e+00
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
 [18O](0)      0.000e+00
-   O[18O]          0.000e+00   0.000e+00   -69.373   -69.372     0.001     (0)  
-   [18O]2          0.000e+00   0.000e+00   -72.374   -72.373     0.001     (0)  
+   O[18O]          0.000e+00   0.000e+00   -69.501   -69.500     0.001     (0)  
+   [18O]2          0.000e+00   0.000e+00   -72.502   -72.501     0.001     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
   [13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
-  [13C]H4(g)      -15.92    -18.78   -2.86  [13C]H4
+  [13C]H4(g)      -15.67    -18.53   -2.86  [13C]H4
   [13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
   [13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
   [14C][18O]2(g)  -21.10    -22.60   -1.50  [14C][18O]2
-  [14C]H4(g)      -28.17    -31.03   -2.86  [14C]H4
+  [14C]H4(g)      -27.91    -30.77   -2.86  [14C]H4
   [14C]O2(g)      -15.73    -17.20   -1.47  [14C]O2
   [14C]O[18O](g)  -18.11    -19.90   -1.79  [14C]O[18O]
-  [18O]2(g)       -70.08    -72.37   -2.29  [18O]2
+  [18O]2(g)       -70.21    -72.50   -2.29  [18O]2
   C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
   Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
   Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
@@ -17287,14 +17277,14 @@ O(0)          0.000e+00
   CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
   CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
   Calcite          -0.01     -8.49   -8.48  CaCO3
-  CH4(g)          -13.97    -16.83   -2.86  CH4
+  CH4(g)          -13.71    -16.57   -2.86  CH4
   CO2(g)           -1.53     -3.00   -1.47  CO2
   CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-  H2(g)            -9.55    -12.70   -3.15  H2
+  H2(g)            -9.49    -12.64   -3.15  H2
   H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
   H2O(g)           -1.51     -0.00    1.51  H2O
-  O2(g)           -64.08    -66.97   -2.89  O2
-  O[18O](g)       -66.78    -69.67   -2.89  O[18O]
+  O2(g)           -64.21    -67.10   -2.89  O2
+  O[18O](g)       -66.91    -69.80   -2.89  O[18O]
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -17403,14 +17393,14 @@ Calcite                                     5.00e-04
 Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
 Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
 Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1   -2.2204e-13             0
+Alpha 18O HCO3-/H2O(l)                            1   -6.5503e-12             0
 Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
 Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1   -1.6371e-09             0
+Alpha 18O CO3-2/H2O(l)                            1   -1.7594e-09             0
 Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
 Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
-Alpha 13C CH4(aq)/CO2(aq)                         1             0             0
-Alpha 14C CH4(aq)/CO2(aq)                         1    5.9952e-12             0
+Alpha 13C CH4(aq)/CO2(aq)                         1    9.1038e-12             0
+Alpha 14C CH4(aq)/CO2(aq)                         1    7.1054e-12             0
 Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
 Alpha 13C Calcite/CO2(aq)                    1.0107        10.641        10.641
 Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
@@ -17428,16 +17418,16 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.989      Charge balance
-                                       pe  =  -2.238      Adjusted to redox equilibrium
+                                       pe  =  -2.260      Adjusted to redox equilibrium
                         Activity of water  =   0.998
                  Ionic strength (mol/kgw)  =   7.138e-03
                        Mass of water (kg)  =   9.971e-01
                  Total alkalinity (eq/kg)  =   4.902e-03
                        Total CO2 (mol/kg)  =   5.840e-03
                          Temperature (°C)  =  25.00
-                  Electrical balance (eq)  =   5.720e-13
+                  Electrical balance (eq)  =   6.468e-13
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
-                               Iterations  =  99
+                               Iterations  =  80
                                   Total H  = 1.110126e+02
                                   Total O  = 5.540996e+01
 
@@ -17449,8 +17439,8 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
    H3O+            1.111e-07   1.027e-07    -6.954    -6.989    -0.034      0.00
    OH-             1.063e-07   9.713e-08    -6.973    -7.013    -0.039     (0)  
    H2O             5.556e+01   9.980e-01     1.745    -0.001     0.000     18.07
-C(-4)         2.453e-17
-   CH4             2.453e-17   2.457e-17   -16.610   -16.610     0.001     (0)  
+C(-4)         3.685e-17
+   CH4             3.685e-17   3.691e-17   -16.434   -16.433     0.001     (0)  
 C(4)          5.840e-03
    HCO3-           4.703e-03   4.303e-03    -2.328    -2.366    -0.039     (0)  
    CO2             9.958e-04   9.974e-04    -3.002    -3.001     0.001     (0)  
@@ -17479,13 +17469,13 @@ Ca            2.451e-03
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    Ca[13C]O3       6.096e-08   6.106e-08    -7.215    -7.214     0.001     (0)  
    CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-H(0)          4.469e-13
-   H2              2.234e-13   2.238e-13   -12.651   -12.650     0.001     (0)  
+H(0)          4.948e-13
+   H2              2.474e-13   2.478e-13   -12.607   -12.606     0.001     (0)  
 O(0)          0.000e+00
-   O2              0.000e+00   0.000e+00   -67.082   -67.082     0.001     (0)  
-   O[18O]          0.000e+00   0.000e+00   -69.481   -69.480     0.001     (0)  
-[13C](-4)     2.719e-19
-   [13C]H4         2.719e-19   2.723e-19   -18.566   -18.565     0.001     (0)  
+   O2              0.000e+00   0.000e+00   -67.171   -67.170     0.001     (0)  
+   O[18O]          0.000e+00   0.000e+00   -69.570   -69.569     0.001     (0)  
+[13C](-4)     4.085e-19
+   [13C]H4         4.085e-19   4.092e-19   -18.389   -18.388     0.001     (0)  
 [13C](4)      6.519e-05
    H[13C]O3-       5.258e-05   4.811e-05    -4.279    -4.318    -0.039     (0)  
    [13C]O2         1.104e-05   1.106e-05    -4.957    -4.956     0.001     (0)  
@@ -17504,8 +17494,8 @@ O(0)          0.000e+00
    H[13C][18O]2O-   2.093e-10   1.915e-10    -9.679    -9.718    -0.039     (0)  
    H[13C]O[18O]2-   2.093e-10   1.915e-10    -9.679    -9.718    -0.039     (0)  
    [13C]O2[18O]-2   1.872e-10   1.311e-10    -9.728    -9.882    -0.155     (0)  
-[14C](-4)     1.429e-31
-   [14C]H4         1.429e-31   1.431e-31   -30.845   -30.844     0.001     (0)  
+[14C](-4)     2.146e-31
+   [14C]H4         2.146e-31   2.150e-31   -30.668   -30.668     0.001     (0)  
 [14C](4)      3.450e-17
    H[14C]O3-       2.787e-17   2.550e-17   -16.555   -16.594    -0.039     (0)  
    [14C]O2         5.799e-18   5.808e-18   -17.237   -17.236     0.001     (0)  
@@ -17534,22 +17524,22 @@ O(0)          0.000e+00
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
 [18O](0)      0.000e+00
-   O[18O]          0.000e+00   0.000e+00   -69.481   -69.480     0.001     (0)  
-   [18O]2          0.000e+00   0.000e+00   -72.482   -72.482     0.001     (0)  
+   O[18O]          0.000e+00   0.000e+00   -69.570   -69.569     0.001     (0)  
+   [18O]2          0.000e+00   0.000e+00   -72.571   -72.570     0.001     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
   [13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
-  [13C]H4(g)      -15.70    -18.56   -2.86  [13C]H4
+  [13C]H4(g)      -15.53    -18.39   -2.86  [13C]H4
   [13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
   [13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
   [14C][18O]2(g)  -21.13    -22.64   -1.50  [14C][18O]2
-  [14C]H4(g)      -27.98    -30.84   -2.86  [14C]H4
+  [14C]H4(g)      -27.81    -30.67   -2.86  [14C]H4
   [14C]O2(g)      -15.77    -17.24   -1.47  [14C]O2
   [14C]O[18O](g)  -18.15    -19.94   -1.79  [14C]O[18O]
-  [18O]2(g)       -70.19    -72.48   -2.29  [18O]2
+  [18O]2(g)       -70.28    -72.57   -2.29  [18O]2
   C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
   Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
   Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
@@ -17563,14 +17553,14 @@ O(0)          0.000e+00
   CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
   CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
   Calcite          -0.01     -8.49   -8.48  CaCO3
-  CH4(g)          -13.75    -16.61   -2.86  CH4
+  CH4(g)          -13.57    -16.43   -2.86  CH4
   CO2(g)           -1.53     -3.00   -1.47  CO2
   CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-  H2(g)            -9.50    -12.65   -3.15  H2
+  H2(g)            -9.46    -12.61   -3.15  H2
   H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
   H2O(g)           -1.51     -0.00    1.51  H2O
-  O2(g)           -64.19    -67.08   -2.89  O2
-  O[18O](g)       -66.89    -69.78   -2.89  O[18O]
+  O2(g)           -64.28    -67.17   -2.89  O2
+  O[18O](g)       -66.98    -69.87   -2.89  O[18O]
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -17679,14 +17669,14 @@ Calcite                                     5.00e-04
 Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
 Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
 Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1   -1.9984e-12             0
+Alpha 18O HCO3-/H2O(l)                            1   -2.9976e-12             0
 Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
 Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1   -1.7274e-09             0
+Alpha 18O CO3-2/H2O(l)                            1   -1.7156e-09             0
 Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
 Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
-Alpha 13C CH4(aq)/CO2(aq)                         1   -6.8834e-12             0
-Alpha 14C CH4(aq)/CO2(aq)                         1   -9.1038e-12             0
+Alpha 13C CH4(aq)/CO2(aq)                         1   -1.1324e-11             0
+Alpha 14C CH4(aq)/CO2(aq)                         1    7.1054e-12             0
 Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
 Alpha 13C Calcite/CO2(aq)                    1.0107        10.641        10.641
 Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
@@ -17704,16 +17694,16 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.989      Charge balance
-                                       pe  =  -2.242      Adjusted to redox equilibrium
+                                       pe  =  -2.244      Adjusted to redox equilibrium
                         Activity of water  =   0.998
                  Ionic strength (mol/kgw)  =   7.138e-03
                        Mass of water (kg)  =   9.971e-01
                  Total alkalinity (eq/kg)  =   4.902e-03
                        Total CO2 (mol/kg)  =   5.840e-03
                          Temperature (°C)  =  25.00
-                  Electrical balance (eq)  =   5.720e-13
+                  Electrical balance (eq)  =   6.468e-13
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
-                               Iterations  =  97 (198 overall)
+                               Iterations  =  92 (193 overall)
                                   Total H  = 1.110126e+02
                                   Total O  = 5.540996e+01
 
@@ -17725,8 +17715,8 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
    H3O+            1.111e-07   1.027e-07    -6.954    -6.989    -0.034      0.00
    OH-             1.063e-07   9.713e-08    -6.973    -7.013    -0.039     (0)  
    H2O             5.556e+01   9.980e-01     1.745    -0.001     0.000     18.07
-C(-4)         2.640e-17
-   CH4             2.640e-17   2.644e-17   -16.578   -16.578     0.001     (0)  
+C(-4)         2.746e-17
+   CH4             2.746e-17   2.751e-17   -16.561   -16.561     0.001     (0)  
 C(4)          5.840e-03
    HCO3-           4.703e-03   4.303e-03    -2.328    -2.366    -0.039     (0)  
    CO2             9.958e-04   9.974e-04    -3.002    -3.001     0.001     (0)  
@@ -17755,13 +17745,13 @@ Ca            2.451e-03
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    Ca[13C]O3       6.096e-08   6.106e-08    -7.215    -7.214     0.001     (0)  
    CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-H(0)          4.551e-13
-   H2              2.276e-13   2.279e-13   -12.643   -12.642     0.001     (0)  
+H(0)          4.597e-13
+   H2              2.298e-13   2.302e-13   -12.639   -12.638     0.001     (0)  
 O(0)          0.000e+00
-   O2              0.000e+00   0.000e+00   -67.098   -67.097     0.001     (0)  
-   O[18O]          0.000e+00   0.000e+00   -69.497   -69.496     0.001     (0)  
-[13C](-4)     2.926e-19
-   [13C]H4         2.926e-19   2.931e-19   -18.534   -18.533     0.001     (0)  
+   O2              0.000e+00   0.000e+00   -67.107   -67.106     0.001     (0)  
+   O[18O]          0.000e+00   0.000e+00   -69.506   -69.505     0.001     (0)  
+[13C](-4)     3.044e-19
+   [13C]H4         3.044e-19   3.049e-19   -18.517   -18.516     0.001     (0)  
 [13C](4)      6.519e-05
    H[13C]O3-       5.258e-05   4.811e-05    -4.279    -4.318    -0.039     (0)  
    [13C]O2         1.104e-05   1.106e-05    -4.957    -4.956     0.001     (0)  
@@ -17780,8 +17770,8 @@ O(0)          0.000e+00
    H[13C][18O]2O-   2.093e-10   1.915e-10    -9.679    -9.718    -0.039     (0)  
    H[13C]O[18O]2-   2.093e-10   1.915e-10    -9.679    -9.718    -0.039     (0)  
    [13C]O2[18O]-2   1.872e-10   1.311e-10    -9.728    -9.882    -0.155     (0)  
-[14C](-4)     1.416e-31
-   [14C]H4         1.416e-31   1.418e-31   -30.849   -30.848     0.001     (0)  
+[14C](-4)     1.473e-31
+   [14C]H4         1.473e-31   1.476e-31   -30.832   -30.831     0.001     (0)  
 [14C](4)      3.178e-17
    H[14C]O3-       2.567e-17   2.349e-17   -16.591   -16.629    -0.039     (0)  
    [14C]O2         5.342e-18   5.351e-18   -17.272   -17.272     0.001     (0)  
@@ -17810,22 +17800,22 @@ O(0)          0.000e+00
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
 [18O](0)      0.000e+00
-   O[18O]          0.000e+00   0.000e+00   -69.497   -69.496     0.001     (0)  
-   [18O]2          0.000e+00   0.000e+00   -72.498   -72.497     0.001     (0)  
+   O[18O]          0.000e+00   0.000e+00   -69.506   -69.505     0.001     (0)  
+   [18O]2          0.000e+00   0.000e+00   -72.507   -72.506     0.001     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
   [13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
-  [13C]H4(g)      -15.67    -18.53   -2.86  [13C]H4
+  [13C]H4(g)      -15.66    -18.52   -2.86  [13C]H4
   [13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
   [13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
   [14C][18O]2(g)  -21.17    -22.67   -1.50  [14C][18O]2
-  [14C]H4(g)      -27.99    -30.85   -2.86  [14C]H4
+  [14C]H4(g)      -27.97    -30.83   -2.86  [14C]H4
   [14C]O2(g)      -15.80    -17.27   -1.47  [14C]O2
   [14C]O[18O](g)  -18.18    -19.97   -1.79  [14C]O[18O]
-  [18O]2(g)       -70.21    -72.50   -2.29  [18O]2
+  [18O]2(g)       -70.22    -72.51   -2.29  [18O]2
   C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
   Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
   Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
@@ -17839,14 +17829,14 @@ O(0)          0.000e+00
   CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
   CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
   Calcite          -0.01     -8.49   -8.48  CaCO3
-  CH4(g)          -13.72    -16.58   -2.86  CH4
+  CH4(g)          -13.70    -16.56   -2.86  CH4
   CO2(g)           -1.53     -3.00   -1.47  CO2
   CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
   H2(g)            -9.49    -12.64   -3.15  H2
   H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
   H2O(g)           -1.51     -0.00    1.51  H2O
-  O2(g)           -64.21    -67.10   -2.89  O2
-  O[18O](g)       -66.91    -69.80   -2.89  O[18O]
+  O2(g)           -64.21    -67.11   -2.89  O2
+  O[18O](g)       -66.91    -69.81   -2.89  O[18O]
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -17935,7 +17925,7 @@ Calcite                                     5.00e-04
      R(14C) CO2(aq)      	 4.94201e-15	        0.42028  pmc       
      R(18O) CO2(aq)      	 2.07916e-03	         36.885  permil    
      R(18O) HCO3-        	 1.99520e-03	        -4.9887  permil    
-     R(13C) HCO3-        	 1.11802e-02	     0.00021706  permil    
+     R(13C) HCO3-        	 1.11802e-02	     0.00021709  permil    
      R(14C) HCO3-        	 5.02838e-15	        0.42762  pmc       
      R(18O) CO3-2        	 1.99520e-03	        -4.9887  permil    
      R(13C) CO3-2        	 1.11642e-02	        -1.4349  permil    
@@ -17955,14 +17945,14 @@ Calcite                                     5.00e-04
 Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
 Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
 Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1   -4.1078e-12             0
+Alpha 18O HCO3-/H2O(l)                            1   -4.3299e-12             0
 Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
 Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1   -1.6915e-09             0
+Alpha 18O CO3-2/H2O(l)                            1   -1.6828e-09             0
 Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
 Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
-Alpha 13C CH4(aq)/CO2(aq)                         1    1.3101e-11             0
-Alpha 14C CH4(aq)/CO2(aq)                         1    8.8818e-13             0
+Alpha 13C CH4(aq)/CO2(aq)                         1   -1.0214e-11             0
+Alpha 14C CH4(aq)/CO2(aq)                         1    2.2204e-12             0
 Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
 Alpha 13C Calcite/CO2(aq)                    1.0107        10.641        10.641
 Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
@@ -17980,16 +17970,16 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.989      Charge balance
-                                       pe  =  -2.215      Adjusted to redox equilibrium
+                                       pe  =  -2.217      Adjusted to redox equilibrium
                         Activity of water  =   0.998
                  Ionic strength (mol/kgw)  =   7.138e-03
                        Mass of water (kg)  =   9.971e-01
                  Total alkalinity (eq/kg)  =   4.902e-03
                        Total CO2 (mol/kg)  =   5.840e-03
                          Temperature (°C)  =  25.00
-                  Electrical balance (eq)  =   5.720e-13
+                  Electrical balance (eq)  =   6.468e-13
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
-                               Iterations  =  71 (172 overall)
+                               Iterations  = 104 (205 overall)
                                   Total H  = 1.110126e+02
                                   Total O  = 5.540996e+01
 
@@ -18001,8 +17991,8 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
    H3O+            1.111e-07   1.027e-07    -6.954    -6.989    -0.034      0.00
    OH-             1.063e-07   9.713e-08    -6.973    -7.013    -0.039     (0)  
    H2O             5.556e+01   9.980e-01     1.745    -0.001     0.000     18.07
-C(-4)         1.623e-17
-   CH4             1.623e-17   1.626e-17   -16.790   -16.789     0.001     (0)  
+C(-4)         1.688e-17
+   CH4             1.688e-17   1.691e-17   -16.773   -16.772     0.001     (0)  
 C(4)          5.840e-03
    HCO3-           4.703e-03   4.303e-03    -2.328    -2.366    -0.039     (0)  
    CO2             9.958e-04   9.974e-04    -3.002    -3.001     0.001     (0)  
@@ -18031,13 +18021,13 @@ Ca            2.451e-03
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    Ca[13C]O3       6.096e-08   6.106e-08    -7.215    -7.214     0.001     (0)  
    CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-H(0)          4.031e-13
-   H2              2.015e-13   2.019e-13   -12.696   -12.695     0.001     (0)  
+H(0)          4.070e-13
+   H2              2.035e-13   2.039e-13   -12.691   -12.691     0.001     (0)  
 O(0)          0.000e+00
-   O2              0.000e+00   0.000e+00   -66.993   -66.992     0.001     (0)  
-   O[18O]          0.000e+00   0.000e+00   -69.392   -69.391     0.001     (0)  
-[13C](-4)     1.799e-19
-   [13C]H4         1.799e-19   1.802e-19   -18.745   -18.744     0.001     (0)  
+   O2              0.000e+00   0.000e+00   -67.001   -67.000     0.001     (0)  
+   O[18O]          0.000e+00   0.000e+00   -69.400   -69.399     0.001     (0)  
+[13C](-4)     1.871e-19
+   [13C]H4         1.871e-19   1.874e-19   -18.728   -18.727     0.001     (0)  
 [13C](4)      6.519e-05
    H[13C]O3-       5.259e-05   4.811e-05    -4.279    -4.318    -0.039     (0)  
    [13C]O2         1.104e-05   1.106e-05    -4.957    -4.956     0.001     (0)  
@@ -18056,8 +18046,8 @@ O(0)          0.000e+00
    H[13C][18O]2O-   2.093e-10   1.915e-10    -9.679    -9.718    -0.039     (0)  
    H[13C]O[18O]2-   2.093e-10   1.915e-10    -9.679    -9.718    -0.039     (0)  
    [13C]O2[18O]-2   1.872e-10   1.311e-10    -9.728    -9.882    -0.155     (0)  
-[14C](-4)     8.022e-32
-   [14C]H4         8.022e-32   8.035e-32   -31.096   -31.095     0.001     (0)  
+[14C](-4)     8.344e-32
+   [14C]H4         8.344e-32   8.358e-32   -31.079   -31.078     0.001     (0)  
 [14C](4)      2.928e-17
    H[14C]O3-       2.365e-17   2.164e-17   -16.626   -16.665    -0.039     (0)  
    [14C]O2         4.921e-18   4.929e-18   -17.308   -17.307     0.001     (0)  
@@ -18086,22 +18076,22 @@ O(0)          0.000e+00
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
 [18O](0)      0.000e+00
-   O[18O]          0.000e+00   0.000e+00   -69.392   -69.391     0.001     (0)  
-   [18O]2          0.000e+00   0.000e+00   -72.393   -72.392     0.001     (0)  
+   O[18O]          0.000e+00   0.000e+00   -69.400   -69.399     0.001     (0)  
+   [18O]2          0.000e+00   0.000e+00   -72.401   -72.400     0.001     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
   [13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
-  [13C]H4(g)      -15.88    -18.74   -2.86  [13C]H4
+  [13C]H4(g)      -15.87    -18.73   -2.86  [13C]H4
   [13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
   [13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
   [14C][18O]2(g)  -21.20    -22.71   -1.50  [14C][18O]2
-  [14C]H4(g)      -28.23    -31.09   -2.86  [14C]H4
+  [14C]H4(g)      -28.22    -31.08   -2.86  [14C]H4
   [14C]O2(g)      -15.84    -17.31   -1.47  [14C]O2
   [14C]O[18O](g)  -18.22    -20.01   -1.79  [14C]O[18O]
-  [18O]2(g)       -70.10    -72.39   -2.29  [18O]2
+  [18O]2(g)       -70.11    -72.40   -2.29  [18O]2
   C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
   Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
   Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
@@ -18115,14 +18105,14 @@ O(0)          0.000e+00
   CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
   CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
   Calcite          -0.01     -8.49   -8.48  CaCO3
-  CH4(g)          -13.93    -16.79   -2.86  CH4
+  CH4(g)          -13.91    -16.77   -2.86  CH4
   CO2(g)           -1.53     -3.00   -1.47  CO2
   CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
   H2(g)            -9.54    -12.69   -3.15  H2
   H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
   H2O(g)           -1.51     -0.00    1.51  H2O
-  O2(g)           -64.10    -66.99   -2.89  O2
-  O[18O](g)       -66.80    -69.69   -2.89  O[18O]
+  O2(g)           -64.11    -67.00   -2.89  O2
+  O[18O](g)       -66.81    -69.70   -2.89  O[18O]
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -18211,7 +18201,7 @@ Calcite                                     5.00e-04
      R(14C) CO2(aq)      	 4.55272e-15	        0.38717  pmc       
      R(18O) CO2(aq)      	 2.07916e-03	         36.886  permil    
      R(18O) HCO3-        	 1.99520e-03	        -4.9886  permil    
-     R(13C) HCO3-        	 1.11803e-02	      0.0073507  permil    
+     R(13C) HCO3-        	 1.11803e-02	      0.0073508  permil    
      R(14C) HCO3-        	 4.63228e-15	        0.39394  pmc       
      R(18O) CO3-2        	 1.99520e-03	        -4.9886  permil    
      R(13C) CO3-2        	 1.11642e-02	        -1.4277  permil    
@@ -18231,14 +18221,14 @@ Calcite                                     5.00e-04
 Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
 Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
 Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1   -8.4377e-12             0
+Alpha 18O HCO3-/H2O(l)                            1   -5.4401e-12             0
 Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
 Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1   -1.5591e-09             0
+Alpha 18O CO3-2/H2O(l)                            1   -1.6198e-09             0
 Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
 Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
-Alpha 13C CH4(aq)/CO2(aq)                         1   -1.1102e-12             0
-Alpha 14C CH4(aq)/CO2(aq)                         1    -9.992e-13             0
+Alpha 13C CH4(aq)/CO2(aq)                         1    7.1054e-12             0
+Alpha 14C CH4(aq)/CO2(aq)                         1    2.8866e-12             0
 Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
 Alpha 13C Calcite/CO2(aq)                    1.0107        10.641        10.641
 Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
@@ -18256,16 +18246,16 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.989      Charge balance
-                                       pe  =  -2.199      Adjusted to redox equilibrium
+                                       pe  =  -2.201      Adjusted to redox equilibrium
                         Activity of water  =   0.998
                  Ionic strength (mol/kgw)  =   7.138e-03
                        Mass of water (kg)  =   9.971e-01
                  Total alkalinity (eq/kg)  =   4.902e-03
                        Total CO2 (mol/kg)  =   5.840e-03
                          Temperature (°C)  =  25.00
-                  Electrical balance (eq)  =   5.720e-13
+                  Electrical balance (eq)  =   6.468e-13
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
-                               Iterations  = 151 (252 overall)
+                               Iterations  = 143 (244 overall)
                                   Total H  = 1.110126e+02
                                   Total O  = 5.540996e+01
 
@@ -18277,8 +18267,8 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
    H3O+            1.111e-07   1.027e-07    -6.954    -6.989    -0.034      0.00
    OH-             1.063e-07   9.713e-08    -6.973    -7.013    -0.039     (0)  
    H2O             5.556e+01   9.980e-01     1.745    -0.001     0.000     18.07
-C(-4)         1.198e-17
-   CH4             1.198e-17   1.200e-17   -16.921   -16.921     0.001     (0)  
+C(-4)         1.242e-17
+   CH4             1.242e-17   1.244e-17   -16.906   -16.905     0.001     (0)  
 C(4)          5.840e-03
    HCO3-           4.703e-03   4.303e-03    -2.328    -2.366    -0.039     (0)  
    CO2             9.958e-04   9.974e-04    -3.002    -3.001     0.001     (0)  
@@ -18307,13 +18297,13 @@ Ca            2.451e-03
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    Ca[13C]O3       6.096e-08   6.106e-08    -7.215    -7.214     0.001     (0)  
    CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-H(0)          3.736e-13
-   H2              1.868e-13   1.871e-13   -12.729   -12.728     0.001     (0)  
+H(0)          3.769e-13
+   H2              1.885e-13   1.888e-13   -12.725   -12.724     0.001     (0)  
 O(0)          0.000e+00
-   O2              0.000e+00   0.000e+00   -66.927   -66.926     0.001     (0)  
-   O[18O]          0.000e+00   0.000e+00   -69.326   -69.325     0.001     (0)  
-[13C](-4)     1.328e-19
-   [13C]H4         1.328e-19   1.330e-19   -18.877   -18.876     0.001     (0)  
+   O2              0.000e+00   0.000e+00   -66.934   -66.934     0.001     (0)  
+   O[18O]          0.000e+00   0.000e+00   -69.333   -69.333     0.001     (0)  
+[13C](-4)     1.376e-19
+   [13C]H4         1.376e-19   1.379e-19   -18.861   -18.861     0.001     (0)  
 [13C](4)      6.519e-05
    H[13C]O3-       5.259e-05   4.811e-05    -4.279    -4.318    -0.039     (0)  
    [13C]O2         1.104e-05   1.106e-05    -4.957    -4.956     0.001     (0)  
@@ -18332,8 +18322,8 @@ O(0)          0.000e+00
    H[13C][18O]2O-   2.093e-10   1.915e-10    -9.679    -9.718    -0.039     (0)  
    H[13C]O[18O]2-   2.093e-10   1.915e-10    -9.679    -9.718    -0.039     (0)  
    [13C]O2[18O]-2   1.872e-10   1.311e-10    -9.728    -9.882    -0.155     (0)  
-[14C](-4)     5.455e-32
-   [14C]H4         5.455e-32   5.464e-32   -31.263   -31.262     0.001     (0)  
+[14C](-4)     5.653e-32
+   [14C]H4         5.653e-32   5.663e-32   -31.248   -31.247     0.001     (0)  
 [14C](4)      2.697e-17
    H[14C]O3-       2.179e-17   1.993e-17   -16.662   -16.700    -0.039     (0)  
    [14C]O2         4.534e-18   4.541e-18   -17.344   -17.343     0.001     (0)  
@@ -18362,19 +18352,19 @@ O(0)          0.000e+00
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
 [18O](0)      0.000e+00
-   O[18O]          0.000e+00   0.000e+00   -69.326   -69.325     0.001     (0)  
-   [18O]2          0.000e+00   0.000e+00   -72.327   -72.326     0.001     (0)  
+   O[18O]          0.000e+00   0.000e+00   -69.333   -69.333     0.001     (0)  
+   [18O]2          0.000e+00   0.000e+00   -72.334   -72.334     0.001     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
   [13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
-  [13C]H4(g)      -16.02    -18.88   -2.86  [13C]H4
+  [13C]H4(g)      -16.00    -18.86   -2.86  [13C]H4
   [13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
   [13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
   [14C][18O]2(g)  -21.24    -22.74   -1.50  [14C][18O]2
-  [14C]H4(g)      -28.40    -31.26   -2.86  [14C]H4
+  [14C]H4(g)      -28.39    -31.25   -2.86  [14C]H4
   [14C]O2(g)      -15.87    -17.34   -1.47  [14C]O2
   [14C]O[18O](g)  -18.26    -20.04   -1.79  [14C]O[18O]
   [18O]2(g)       -70.04    -72.33   -2.29  [18O]2
@@ -18391,14 +18381,14 @@ O(0)          0.000e+00
   CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
   CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
   Calcite          -0.01     -8.49   -8.48  CaCO3
-  CH4(g)          -14.06    -16.92   -2.86  CH4
+  CH4(g)          -14.05    -16.91   -2.86  CH4
   CO2(g)           -1.53     -3.00   -1.47  CO2
   CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-  H2(g)            -9.58    -12.73   -3.15  H2
+  H2(g)            -9.57    -12.72   -3.15  H2
   H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
   H2O(g)           -1.51     -0.00    1.51  H2O
-  O2(g)           -64.03    -66.93   -2.89  O2
-  O[18O](g)       -66.73    -69.63   -2.89  O[18O]
+  O2(g)           -64.04    -66.93   -2.89  O2
+  O[18O](g)       -66.74    -69.63   -2.89  O[18O]
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -18510,11 +18500,11 @@ Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
 Alpha 18O HCO3-/H2O(l)                            1   -5.8842e-12             0
 Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
 Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1   -1.5529e-09             0
+Alpha 18O CO3-2/H2O(l)                            1    -1.616e-09             0
 Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
 Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
-Alpha 13C CH4(aq)/CO2(aq)                         1    2.2204e-13             0
-Alpha 14C CH4(aq)/CO2(aq)                         1     -9.77e-12             0
+Alpha 13C CH4(aq)/CO2(aq)                         1   -2.7756e-12             0
+Alpha 14C CH4(aq)/CO2(aq)                         1   -4.5519e-12             0
 Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
 Alpha 13C Calcite/CO2(aq)                    1.0107        10.641        10.641
 Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
@@ -18532,16 +18522,16 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.989      Charge balance
-                                       pe  =  -2.165      Adjusted to redox equilibrium
+                                       pe  =  -2.176      Adjusted to redox equilibrium
                         Activity of water  =   0.998
                  Ionic strength (mol/kgw)  =   7.138e-03
                        Mass of water (kg)  =   9.971e-01
                  Total alkalinity (eq/kg)  =   4.902e-03
                        Total CO2 (mol/kg)  =   5.840e-03
                          Temperature (°C)  =  25.00
-                  Electrical balance (eq)  =   5.720e-13
+                  Electrical balance (eq)  =   6.468e-13
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
-                               Iterations  =  98 (199 overall)
+                               Iterations  =  68
                                   Total H  = 1.110126e+02
                                   Total O  = 5.540996e+01
 
@@ -18553,8 +18543,8 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
    H3O+            1.111e-07   1.027e-07    -6.954    -6.989    -0.034      0.00
    OH-             1.063e-07   9.713e-08    -6.973    -7.013    -0.039     (0)  
    H2O             5.556e+01   9.980e-01     1.745    -0.001     0.000     18.07
-C(-4)         6.407e-18
-   CH4             6.407e-18   6.417e-18   -17.193   -17.193     0.001     (0)  
+C(-4)         7.918e-18
+   CH4             7.918e-18   7.931e-18   -17.101   -17.101     0.001     (0)  
 C(4)          5.840e-03
    HCO3-           4.703e-03   4.303e-03    -2.328    -2.366    -0.039     (0)  
    CO2             9.958e-04   9.974e-04    -3.002    -3.001     0.001     (0)  
@@ -18583,13 +18573,13 @@ Ca            2.451e-03
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    Ca[13C]O3       6.096e-08   6.106e-08    -7.215    -7.214     0.001     (0)  
    CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-H(0)          3.195e-13
-   H2              1.597e-13   1.600e-13   -12.797   -12.796     0.001     (0)  
+H(0)          3.368e-13
+   H2              1.684e-13   1.687e-13   -12.774   -12.773     0.001     (0)  
 O(0)          0.000e+00
-   O2              0.000e+00   0.000e+00   -66.791   -66.790     0.001     (0)  
-   O[18O]          0.000e+00   0.000e+00   -69.190   -69.189     0.001     (0)  
-[13C](-4)     7.101e-20
-   [13C]H4         7.101e-20   7.113e-20   -19.149   -19.148     0.001     (0)  
+   O2              0.000e+00   0.000e+00   -66.837   -66.836     0.001     (0)  
+   O[18O]          0.000e+00   0.000e+00   -69.236   -69.235     0.001     (0)  
+[13C](-4)     8.776e-20
+   [13C]H4         8.776e-20   8.791e-20   -19.057   -19.056     0.001     (0)  
 [13C](4)      6.519e-05
    H[13C]O3-       5.259e-05   4.811e-05    -4.279    -4.318    -0.039     (0)  
    [13C]O2         1.104e-05   1.106e-05    -4.957    -4.956     0.001     (0)  
@@ -18608,8 +18598,8 @@ O(0)          0.000e+00
    H[13C][18O]2O-   2.093e-10   1.915e-10    -9.679    -9.718    -0.039     (0)  
    H[13C]O[18O]2-   2.093e-10   1.915e-10    -9.679    -9.718    -0.039     (0)  
    [13C]O2[18O]-2   1.872e-10   1.311e-10    -9.728    -9.882    -0.155     (0)  
-[14C](-4)     2.687e-32
-   [14C]H4         2.687e-32   2.691e-32   -31.571   -31.570     0.001     (0)  
+[14C](-4)     3.321e-32
+   [14C]H4         3.321e-32   3.326e-32   -31.479   -31.478     0.001     (0)  
 [14C](4)      2.485e-17
    H[14C]O3-       2.007e-17   1.836e-17   -16.697   -16.736    -0.039     (0)  
    [14C]O2         4.176e-18   4.183e-18   -17.379   -17.378     0.001     (0)  
@@ -18638,22 +18628,22 @@ O(0)          0.000e+00
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
 [18O](0)      0.000e+00
-   O[18O]          0.000e+00   0.000e+00   -69.190   -69.189     0.001     (0)  
-   [18O]2          0.000e+00   0.000e+00   -72.191   -72.190     0.001     (0)  
+   O[18O]          0.000e+00   0.000e+00   -69.236   -69.235     0.001     (0)  
+   [18O]2          0.000e+00   0.000e+00   -72.237   -72.236     0.001     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
   [13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
-  [13C]H4(g)      -16.29    -19.15   -2.86  [13C]H4
+  [13C]H4(g)      -16.20    -19.06   -2.86  [13C]H4
   [13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
   [13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
   [14C][18O]2(g)  -21.27    -22.78   -1.50  [14C][18O]2
-  [14C]H4(g)      -28.71    -31.57   -2.86  [14C]H4
+  [14C]H4(g)      -28.62    -31.48   -2.86  [14C]H4
   [14C]O2(g)      -15.91    -17.38   -1.47  [14C]O2
   [14C]O[18O](g)  -18.29    -20.08   -1.79  [14C]O[18O]
-  [18O]2(g)       -69.90    -72.19   -2.29  [18O]2
+  [18O]2(g)       -69.95    -72.24   -2.29  [18O]2
   C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
   Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
   Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
@@ -18667,14 +18657,14 @@ O(0)          0.000e+00
   CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
   CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
   Calcite          -0.01     -8.49   -8.48  CaCO3
-  CH4(g)          -14.33    -17.19   -2.86  CH4
+  CH4(g)          -14.24    -17.10   -2.86  CH4
   CO2(g)           -1.53     -3.00   -1.47  CO2
   CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-  H2(g)            -9.65    -12.80   -3.15  H2
+  H2(g)            -9.62    -12.77   -3.15  H2
   H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
   H2O(g)           -1.51     -0.00    1.51  H2O
-  O2(g)           -63.90    -66.79   -2.89  O2
-  O[18O](g)       -66.60    -69.49   -2.89  O[18O]
+  O2(g)           -63.94    -66.84   -2.89  O2
+  O[18O](g)       -66.64    -69.54   -2.89  O[18O]
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -18783,14 +18773,14 @@ Calcite                                     5.00e-04
 Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
 Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
 Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1   -4.1078e-12             0
+Alpha 18O HCO3-/H2O(l)                            1   -6.9944e-12             0
 Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
 Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1   -1.6414e-09             0
+Alpha 18O CO3-2/H2O(l)                            1   -1.7762e-09             0
 Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
 Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
-Alpha 13C CH4(aq)/CO2(aq)                         1   -1.2212e-11             0
-Alpha 14C CH4(aq)/CO2(aq)                         1   -1.8874e-12             0
+Alpha 13C CH4(aq)/CO2(aq)                         1    1.1546e-11             0
+Alpha 14C CH4(aq)/CO2(aq)                         1    9.3259e-12             0
 Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
 Alpha 13C Calcite/CO2(aq)                    1.0107        10.641        10.641
 Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
@@ -18808,16 +18798,16 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.989      Charge balance
-                                       pe  =  -2.176      Adjusted to redox equilibrium
+                                       pe  =  -2.178      Adjusted to redox equilibrium
                         Activity of water  =   0.998
                  Ionic strength (mol/kgw)  =   7.138e-03
                        Mass of water (kg)  =   9.971e-01
                  Total alkalinity (eq/kg)  =   4.902e-03
                        Total CO2 (mol/kg)  =   5.840e-03
                          Temperature (°C)  =  25.00
-                  Electrical balance (eq)  =   5.720e-13
+                  Electrical balance (eq)  =   6.468e-13
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
-                               Iterations  = 112 (213 overall)
+                               Iterations  =  77 (178 overall)
                                   Total H  = 1.110126e+02
                                   Total O  = 5.540996e+01
 
@@ -18829,8 +18819,8 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
    H3O+            1.111e-07   1.027e-07    -6.954    -6.989    -0.034      0.00
    OH-             1.063e-07   9.713e-08    -6.973    -7.013    -0.039     (0)  
    H2O             5.556e+01   9.980e-01     1.745    -0.001     0.000     18.07
-C(-4)         7.947e-18
-   CH4             7.947e-18   7.960e-18   -17.100   -17.099     0.001     (0)  
+C(-4)         8.184e-18
+   CH4             8.184e-18   8.197e-18   -17.087   -17.086     0.001     (0)  
 C(4)          5.840e-03
    HCO3-           4.703e-03   4.303e-03    -2.328    -2.366    -0.039     (0)  
    CO2             9.958e-04   9.974e-04    -3.002    -3.001     0.001     (0)  
@@ -18859,13 +18849,13 @@ Ca            2.451e-03
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    Ca[13C]O3       6.096e-08   6.106e-08    -7.215    -7.214     0.001     (0)  
    CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-H(0)          3.371e-13
-   H2              1.686e-13   1.688e-13   -12.773   -12.772     0.001     (0)  
+H(0)          3.396e-13
+   H2              1.698e-13   1.701e-13   -12.770   -12.769     0.001     (0)  
 O(0)          0.000e+00
-   O2              0.000e+00   0.000e+00   -66.837   -66.837     0.001     (0)  
-   O[18O]          0.000e+00   0.000e+00   -69.236   -69.236     0.001     (0)  
-[13C](-4)     8.809e-20
-   [13C]H4         8.809e-20   8.823e-20   -19.055   -19.054     0.001     (0)  
+   O2              0.000e+00   0.000e+00   -66.844   -66.843     0.001     (0)  
+   O[18O]          0.000e+00   0.000e+00   -69.243   -69.242     0.001     (0)  
+[13C](-4)     9.071e-20
+   [13C]H4         9.071e-20   9.086e-20   -19.042   -19.042     0.001     (0)  
 [13C](4)      6.519e-05
    H[13C]O3-       5.259e-05   4.811e-05    -4.279    -4.318    -0.039     (0)  
    [13C]O2         1.104e-05   1.106e-05    -4.957    -4.956     0.001     (0)  
@@ -18884,8 +18874,8 @@ O(0)          0.000e+00
    H[13C][18O]2O-   2.093e-10   1.915e-10    -9.679    -9.718    -0.039     (0)  
    H[13C]O[18O]2-   2.093e-10   1.915e-10    -9.679    -9.718    -0.039     (0)  
    [13C]O2[18O]-2   1.872e-10   1.311e-10    -9.728    -9.882    -0.155     (0)  
-[14C](-4)     3.071e-32
-   [14C]H4         3.071e-32   3.076e-32   -31.513   -31.512     0.001     (0)  
+[14C](-4)     3.162e-32
+   [14C]H4         3.162e-32   3.167e-32   -31.500   -31.499     0.001     (0)  
 [14C](4)      2.289e-17
    H[14C]O3-       1.849e-17   1.692e-17   -16.733   -16.772    -0.039     (0)  
    [14C]O2         3.847e-18   3.854e-18   -17.415   -17.414     0.001     (0)  
@@ -18914,19 +18904,19 @@ O(0)          0.000e+00
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
 [18O](0)      0.000e+00
-   O[18O]          0.000e+00   0.000e+00   -69.236   -69.236     0.001     (0)  
-   [18O]2          0.000e+00   0.000e+00   -72.238   -72.237     0.001     (0)  
+   O[18O]          0.000e+00   0.000e+00   -69.243   -69.242     0.001     (0)  
+   [18O]2          0.000e+00   0.000e+00   -72.244   -72.243     0.001     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
   [13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
-  [13C]H4(g)      -16.19    -19.05   -2.86  [13C]H4
+  [13C]H4(g)      -16.18    -19.04   -2.86  [13C]H4
   [13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
   [13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
   [14C][18O]2(g)  -21.31    -22.81   -1.50  [14C][18O]2
-  [14C]H4(g)      -28.65    -31.51   -2.86  [14C]H4
+  [14C]H4(g)      -28.64    -31.50   -2.86  [14C]H4
   [14C]O2(g)      -15.95    -17.41   -1.47  [14C]O2
   [14C]O[18O](g)  -18.33    -20.11   -1.79  [14C]O[18O]
   [18O]2(g)       -69.95    -72.24   -2.29  [18O]2
@@ -18943,14 +18933,14 @@ O(0)          0.000e+00
   CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
   CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
   Calcite          -0.01     -8.49   -8.48  CaCO3
-  CH4(g)          -14.24    -17.10   -2.86  CH4
+  CH4(g)          -14.23    -17.09   -2.86  CH4
   CO2(g)           -1.53     -3.00   -1.47  CO2
   CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
   H2(g)            -9.62    -12.77   -3.15  H2
   H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
   H2O(g)           -1.51     -0.00    1.51  H2O
-  O2(g)           -63.94    -66.84   -2.89  O2
-  O[18O](g)       -66.64    -69.54   -2.89  O[18O]
+  O2(g)           -63.95    -66.84   -2.89  O2
+  O[18O](g)       -66.65    -69.54   -2.89  O[18O]
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -19059,14 +19049,14 @@ Calcite                                     5.00e-04
 Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
 Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
 Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1   -1.3323e-12             0
+Alpha 18O HCO3-/H2O(l)                            1   -4.4409e-13             0
 Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
 Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1    -1.584e-09             0
+Alpha 18O CO3-2/H2O(l)                            1   -1.6505e-09             0
 Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
 Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
-Alpha 13C CH4(aq)/CO2(aq)                         1   -8.8818e-13             0
-Alpha 14C CH4(aq)/CO2(aq)                         1   -1.1102e-11             0
+Alpha 13C CH4(aq)/CO2(aq)                         1    1.1324e-11             0
+Alpha 14C CH4(aq)/CO2(aq)                         1     5.107e-12             0
 Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
 Alpha 13C Calcite/CO2(aq)                    1.0107        10.641        10.641
 Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
@@ -19084,16 +19074,16 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.989      Charge balance
-                                       pe  =  -2.201      Adjusted to redox equilibrium
+                                       pe  =  -2.194      Adjusted to redox equilibrium
                         Activity of water  =   0.998
                  Ionic strength (mol/kgw)  =   7.138e-03
                        Mass of water (kg)  =   9.971e-01
                  Total alkalinity (eq/kg)  =   4.902e-03
                        Total CO2 (mol/kg)  =   5.840e-03
                          Temperature (°C)  =  25.00
-                  Electrical balance (eq)  =   5.720e-13
+                  Electrical balance (eq)  =   6.467e-13
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
-                               Iterations  =  73
+                               Iterations  = 149 (250 overall)
                                   Total H  = 1.110126e+02
                                   Total O  = 5.540996e+01
 
@@ -19105,8 +19095,8 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
    H3O+            1.111e-07   1.027e-07    -6.954    -6.989    -0.034      0.00
    OH-             1.063e-07   9.713e-08    -6.973    -7.013    -0.039     (0)  
    H2O             5.556e+01   9.980e-01     1.745    -0.001     0.000     18.07
-C(-4)         1.254e-17
-   CH4             1.254e-17   1.256e-17   -16.902   -16.901     0.001     (0)  
+C(-4)         1.099e-17
+   CH4             1.099e-17   1.101e-17   -16.959   -16.958     0.001     (0)  
 C(4)          5.840e-03
    HCO3-           4.703e-03   4.303e-03    -2.328    -2.366    -0.039     (0)  
    CO2             9.958e-04   9.974e-04    -3.002    -3.001     0.001     (0)  
@@ -19135,13 +19125,13 @@ Ca            2.451e-03
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    Ca[13C]O3       6.096e-08   6.106e-08    -7.215    -7.214     0.001     (0)  
    CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-H(0)          3.779e-13
-   H2              1.889e-13   1.892e-13   -12.724   -12.723     0.001     (0)  
+H(0)          3.656e-13
+   H2              1.828e-13   1.831e-13   -12.738   -12.737     0.001     (0)  
 O(0)          0.000e+00
-   O2              0.000e+00   0.000e+00   -66.937   -66.936     0.001     (0)  
-   O[18O]          0.000e+00   0.000e+00   -69.336   -69.335     0.001     (0)  
-[13C](-4)     1.390e-19
-   [13C]H4         1.390e-19   1.392e-19   -18.857   -18.856     0.001     (0)  
+   O2              0.000e+00   0.000e+00   -66.908   -66.907     0.001     (0)  
+   O[18O]          0.000e+00   0.000e+00   -69.307   -69.306     0.001     (0)  
+[13C](-4)     1.218e-19
+   [13C]H4         1.218e-19   1.220e-19   -18.914   -18.914     0.001     (0)  
 [13C](4)      6.520e-05
    H[13C]O3-       5.259e-05   4.811e-05    -4.279    -4.318    -0.039     (0)  
    [13C]O2         1.104e-05   1.106e-05    -4.957    -4.956     0.001     (0)  
@@ -19160,8 +19150,8 @@ O(0)          0.000e+00
    H[13C][18O]2O-   2.093e-10   1.915e-10    -9.679    -9.718    -0.039     (0)  
    H[13C]O[18O]2-   2.093e-10   1.915e-10    -9.679    -9.718    -0.039     (0)  
    [13C]O2[18O]-2   1.872e-10   1.311e-10    -9.728    -9.882    -0.155     (0)  
-[14C](-4)     4.464e-32
-   [14C]H4         4.464e-32   4.471e-32   -31.350   -31.350     0.001     (0)  
+[14C](-4)     3.912e-32
+   [14C]H4         3.912e-32   3.919e-32   -31.408   -31.407     0.001     (0)  
 [14C](4)      2.109e-17
    H[14C]O3-       1.703e-17   1.558e-17   -16.769   -16.807    -0.039     (0)  
    [14C]O2         3.544e-18   3.550e-18   -17.450   -17.450     0.001     (0)  
@@ -19190,22 +19180,22 @@ O(0)          0.000e+00
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
 [18O](0)      0.000e+00
-   O[18O]          0.000e+00   0.000e+00   -69.336   -69.335     0.001     (0)  
-   [18O]2          0.000e+00   0.000e+00   -72.337   -72.336     0.001     (0)  
+   O[18O]          0.000e+00   0.000e+00   -69.307   -69.306     0.001     (0)  
+   [18O]2          0.000e+00   0.000e+00   -72.308   -72.307     0.001     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
   [13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
-  [13C]H4(g)      -16.00    -18.86   -2.86  [13C]H4
+  [13C]H4(g)      -16.05    -18.91   -2.86  [13C]H4
   [13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
   [13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
   [14C][18O]2(g)  -21.35    -22.85   -1.50  [14C][18O]2
-  [14C]H4(g)      -28.49    -31.35   -2.86  [14C]H4
+  [14C]H4(g)      -28.55    -31.41   -2.86  [14C]H4
   [14C]O2(g)      -15.98    -17.45   -1.47  [14C]O2
   [14C]O[18O](g)  -18.36    -20.15   -1.79  [14C]O[18O]
-  [18O]2(g)       -70.05    -72.34   -2.29  [18O]2
+  [18O]2(g)       -70.02    -72.31   -2.29  [18O]2
   C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
   Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
   Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
@@ -19219,14 +19209,14 @@ O(0)          0.000e+00
   CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
   CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
   Calcite          -0.01     -8.49   -8.48  CaCO3
-  CH4(g)          -14.04    -16.90   -2.86  CH4
+  CH4(g)          -14.10    -16.96   -2.86  CH4
   CO2(g)           -1.53     -3.00   -1.47  CO2
   CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-  H2(g)            -9.57    -12.72   -3.15  H2
+  H2(g)            -9.59    -12.74   -3.15  H2
   H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
   H2O(g)           -1.51     -0.00    1.51  H2O
-  O2(g)           -64.04    -66.94   -2.89  O2
-  O[18O](g)       -66.74    -69.64   -2.89  O[18O]
+  O2(g)           -64.01    -66.91   -2.89  O2
+  O[18O](g)       -66.71    -69.61   -2.89  O[18O]
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -19335,14 +19325,14 @@ Calcite                                     5.00e-04
 Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
 Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
 Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1   -2.5535e-12             0
+Alpha 18O HCO3-/H2O(l)                            1   -3.6637e-12             0
 Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
 Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1   -1.8248e-09             0
+Alpha 18O CO3-2/H2O(l)                            1   -1.5996e-09             0
 Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
 Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
-Alpha 13C CH4(aq)/CO2(aq)                         1    1.1102e-12             0
-Alpha 14C CH4(aq)/CO2(aq)                         1     4.885e-12             0
+Alpha 13C CH4(aq)/CO2(aq)                         1   -1.8874e-12             0
+Alpha 14C CH4(aq)/CO2(aq)                         1    6.2172e-12             0
 Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
 Alpha 13C Calcite/CO2(aq)                    1.0107        10.641        10.641
 Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
@@ -19360,16 +19350,16 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.989      Charge balance
-                                       pe  =  -2.202      Adjusted to redox equilibrium
+                                       pe  =  -2.195      Adjusted to redox equilibrium
                         Activity of water  =   0.998
                  Ionic strength (mol/kgw)  =   7.138e-03
                        Mass of water (kg)  =   9.971e-01
                  Total alkalinity (eq/kg)  =   4.902e-03
                        Total CO2 (mol/kg)  =   5.840e-03
                          Temperature (°C)  =  25.00
-                  Electrical balance (eq)  =   5.720e-13
+                  Electrical balance (eq)  =   6.468e-13
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
-                               Iterations  =  82
+                               Iterations  =  71 (172 overall)
                                   Total H  = 1.110126e+02
                                   Total O  = 5.540996e+01
 
@@ -19381,8 +19371,8 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
    H3O+            1.111e-07   1.027e-07    -6.954    -6.989    -0.034      0.00
    OH-             1.063e-07   9.713e-08    -6.973    -7.013    -0.039     (0)  
    H2O             5.556e+01   9.980e-01     1.745    -0.001     0.000     18.07
-C(-4)         1.269e-17
-   CH4             1.269e-17   1.271e-17   -16.897   -16.896     0.001     (0)  
+C(-4)         1.114e-17
+   CH4             1.114e-17   1.116e-17   -16.953   -16.952     0.001     (0)  
 C(4)          5.840e-03
    HCO3-           4.703e-03   4.303e-03    -2.328    -2.366    -0.039     (0)  
    CO2             9.958e-04   9.974e-04    -3.002    -3.001     0.001     (0)  
@@ -19411,13 +19401,13 @@ Ca            2.451e-03
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    Ca[13C]O3       6.096e-08   6.106e-08    -7.215    -7.214     0.001     (0)  
    CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-H(0)          3.790e-13
-   H2              1.895e-13   1.898e-13   -12.722   -12.722     0.001     (0)  
+H(0)          3.669e-13
+   H2              1.834e-13   1.837e-13   -12.737   -12.736     0.001     (0)  
 O(0)          0.000e+00
-   O2              0.000e+00   0.000e+00   -66.939   -66.938     0.001     (0)  
-   O[18O]          0.000e+00   0.000e+00   -69.338   -69.337     0.001     (0)  
-[13C](-4)     1.406e-19
-   [13C]H4         1.406e-19   1.409e-19   -18.852   -18.851     0.001     (0)  
+   O2              0.000e+00   0.000e+00   -66.911   -66.910     0.001     (0)  
+   O[18O]          0.000e+00   0.000e+00   -69.310   -69.309     0.001     (0)  
+[13C](-4)     1.235e-19
+   [13C]H4         1.235e-19   1.237e-19   -18.908   -18.908     0.001     (0)  
 [13C](4)      6.520e-05
    H[13C]O3-       5.259e-05   4.811e-05    -4.279    -4.318    -0.039     (0)  
    [13C]O2         1.104e-05   1.106e-05    -4.957    -4.956     0.001     (0)  
@@ -19436,8 +19426,8 @@ O(0)          0.000e+00
    H[13C][18O]2O-   2.093e-10   1.915e-10    -9.679    -9.718    -0.039     (0)  
    H[13C]O[18O]2-   2.093e-10   1.915e-10    -9.679    -9.718    -0.039     (0)  
    [13C]O2[18O]-2   1.872e-10   1.311e-10    -9.728    -9.882    -0.155     (0)  
-[14C](-4)     4.160e-32
-   [14C]H4         4.160e-32   4.167e-32   -31.381   -31.380     0.001     (0)  
+[14C](-4)     3.654e-32
+   [14C]H4         3.654e-32   3.660e-32   -31.437   -31.437     0.001     (0)  
 [14C](4)      1.943e-17
    H[14C]O3-       1.569e-17   1.436e-17   -16.804   -16.843    -0.039     (0)  
    [14C]O2         3.265e-18   3.271e-18   -17.486   -17.485     0.001     (0)  
@@ -19466,22 +19456,22 @@ O(0)          0.000e+00
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
 [18O](0)      0.000e+00
-   O[18O]          0.000e+00   0.000e+00   -69.338   -69.337     0.001     (0)  
-   [18O]2          0.000e+00   0.000e+00   -72.339   -72.338     0.001     (0)  
+   O[18O]          0.000e+00   0.000e+00   -69.310   -69.309     0.001     (0)  
+   [18O]2          0.000e+00   0.000e+00   -72.311   -72.310     0.001     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
   [13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
-  [13C]H4(g)      -15.99    -18.85   -2.86  [13C]H4
+  [13C]H4(g)      -16.05    -18.91   -2.86  [13C]H4
   [13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
   [13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
   [14C][18O]2(g)  -21.38    -22.89   -1.50  [14C][18O]2
-  [14C]H4(g)      -28.52    -31.38   -2.86  [14C]H4
+  [14C]H4(g)      -28.58    -31.44   -2.86  [14C]H4
   [14C]O2(g)      -16.02    -17.49   -1.47  [14C]O2
   [14C]O[18O](g)  -18.40    -20.19   -1.79  [14C]O[18O]
-  [18O]2(g)       -70.05    -72.34   -2.29  [18O]2
+  [18O]2(g)       -70.02    -72.31   -2.29  [18O]2
   C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
   Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
   Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
@@ -19495,14 +19485,14 @@ O(0)          0.000e+00
   CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
   CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
   Calcite          -0.01     -8.49   -8.48  CaCO3
-  CH4(g)          -14.04    -16.90   -2.86  CH4
+  CH4(g)          -14.09    -16.95   -2.86  CH4
   CO2(g)           -1.53     -3.00   -1.47  CO2
   CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-  H2(g)            -9.57    -12.72   -3.15  H2
+  H2(g)            -9.59    -12.74   -3.15  H2
   H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
   H2O(g)           -1.51     -0.00    1.51  H2O
-  O2(g)           -64.05    -66.94   -2.89  O2
-  O[18O](g)       -66.75    -69.64   -2.89  O[18O]
+  O2(g)           -64.02    -66.91   -2.89  O2
+  O[18O](g)       -66.72    -69.61   -2.89  O[18O]
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -19611,14 +19601,14 @@ Calcite                                     5.00e-04
 Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
 Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
 Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1    -5.218e-12             0
+Alpha 18O HCO3-/H2O(l)                            1   -3.4417e-12             0
 Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
 Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1   -1.5835e-09             0
+Alpha 18O CO3-2/H2O(l)                            1   -1.6328e-09             0
 Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
 Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
-Alpha 13C CH4(aq)/CO2(aq)                         1   -4.4409e-13             0
-Alpha 14C CH4(aq)/CO2(aq)                         1   -4.3299e-12             0
+Alpha 13C CH4(aq)/CO2(aq)                         1    1.0436e-11             0
+Alpha 14C CH4(aq)/CO2(aq)                         1    2.2204e-13             0
 Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
 Alpha 13C Calcite/CO2(aq)                    1.0107        10.641        10.641
 Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
@@ -19636,16 +19626,16 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.989      Charge balance
-                                       pe  =  -2.245      Adjusted to redox equilibrium
+                                       pe  =  -2.227      Adjusted to redox equilibrium
                         Activity of water  =   0.998
                  Ionic strength (mol/kgw)  =   7.138e-03
                        Mass of water (kg)  =   9.971e-01
                  Total alkalinity (eq/kg)  =   4.902e-03
                        Total CO2 (mol/kg)  =   5.840e-03
                          Temperature (°C)  =  25.00
-                  Electrical balance (eq)  =   5.720e-13
+                  Electrical balance (eq)  =   6.468e-13
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
-                               Iterations  = 104 (205 overall)
+                               Iterations  =  69
                                   Total H  = 1.110126e+02
                                   Total O  = 5.540996e+01
 
@@ -19657,8 +19647,8 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
    H3O+            1.111e-07   1.027e-07    -6.954    -6.989    -0.034      0.00
    OH-             1.063e-07   9.713e-08    -6.973    -7.013    -0.039     (0)  
    H2O             5.556e+01   9.980e-01     1.745    -0.001     0.000     18.07
-C(-4)         2.810e-17
-   CH4             2.810e-17   2.815e-17   -16.551   -16.551     0.001     (0)  
+C(-4)         2.022e-17
+   CH4             2.022e-17   2.025e-17   -16.694   -16.694     0.001     (0)  
 C(4)          5.840e-03
    HCO3-           4.703e-03   4.303e-03    -2.328    -2.366    -0.039     (0)  
    CO2             9.958e-04   9.974e-04    -3.002    -3.001     0.001     (0)  
@@ -19687,13 +19677,13 @@ Ca            2.451e-03
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    Ca[13C]O3       6.096e-08   6.106e-08    -7.215    -7.214     0.001     (0)  
    CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-H(0)          4.623e-13
-   H2              2.312e-13   2.315e-13   -12.636   -12.635     0.001     (0)  
+H(0)          4.258e-13
+   H2              2.129e-13   2.132e-13   -12.672   -12.671     0.001     (0)  
 O(0)          0.000e+00
-   O2              0.000e+00   0.000e+00   -67.112   -67.111     0.001     (0)  
-   O[18O]          0.000e+00   0.000e+00   -69.511   -69.510     0.001     (0)  
-[13C](-4)     3.115e-19
-   [13C]H4         3.115e-19   3.120e-19   -18.507   -18.506     0.001     (0)  
+   O2              0.000e+00   0.000e+00   -67.040   -67.039     0.001     (0)  
+   O[18O]          0.000e+00   0.000e+00   -69.439   -69.438     0.001     (0)  
+[13C](-4)     2.241e-19
+   [13C]H4         2.241e-19   2.244e-19   -18.650   -18.649     0.001     (0)  
 [13C](4)      6.520e-05
    H[13C]O3-       5.259e-05   4.811e-05    -4.279    -4.318    -0.039     (0)  
    [13C]O2         1.104e-05   1.106e-05    -4.957    -4.956     0.001     (0)  
@@ -19712,8 +19702,8 @@ O(0)          0.000e+00
    H[13C][18O]2O-   2.093e-10   1.915e-10    -9.679    -9.718    -0.039     (0)  
    H[13C]O[18O]2-   2.093e-10   1.915e-10    -9.679    -9.718    -0.039     (0)  
    [13C]O2[18O]-2   1.872e-10   1.311e-10    -9.728    -9.882    -0.155     (0)  
-[14C](-4)     8.490e-32
-   [14C]H4         8.490e-32   8.504e-32   -31.071   -31.070     0.001     (0)  
+[14C](-4)     6.106e-32
+   [14C]H4         6.106e-32   6.116e-32   -31.214   -31.214     0.001     (0)  
 [14C](4)      1.790e-17
    H[14C]O3-       1.446e-17   1.323e-17   -16.840   -16.879    -0.039     (0)  
    [14C]O2         3.008e-18   3.013e-18   -17.522   -17.521     0.001     (0)  
@@ -19742,22 +19732,22 @@ O(0)          0.000e+00
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
 [18O](0)      0.000e+00
-   O[18O]          0.000e+00   0.000e+00   -69.511   -69.510     0.001     (0)  
-   [18O]2          0.000e+00   0.000e+00   -72.512   -72.511     0.001     (0)  
+   O[18O]          0.000e+00   0.000e+00   -69.439   -69.438     0.001     (0)  
+   [18O]2          0.000e+00   0.000e+00   -72.440   -72.440     0.001     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
   [13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
-  [13C]H4(g)      -15.65    -18.51   -2.86  [13C]H4
+  [13C]H4(g)      -15.79    -18.65   -2.86  [13C]H4
   [13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
   [13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
   [14C][18O]2(g)  -21.42    -22.92   -1.50  [14C][18O]2
-  [14C]H4(g)      -28.21    -31.07   -2.86  [14C]H4
+  [14C]H4(g)      -28.35    -31.21   -2.86  [14C]H4
   [14C]O2(g)      -16.05    -17.52   -1.47  [14C]O2
   [14C]O[18O](g)  -18.43    -20.22   -1.79  [14C]O[18O]
-  [18O]2(g)       -70.22    -72.51   -2.29  [18O]2
+  [18O]2(g)       -70.15    -72.44   -2.29  [18O]2
   C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
   Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
   Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
@@ -19771,14 +19761,14 @@ O(0)          0.000e+00
   CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
   CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
   Calcite          -0.01     -8.49   -8.48  CaCO3
-  CH4(g)          -13.69    -16.55   -2.86  CH4
+  CH4(g)          -13.83    -16.69   -2.86  CH4
   CO2(g)           -1.53     -3.00   -1.47  CO2
   CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-  H2(g)            -9.49    -12.64   -3.15  H2
+  H2(g)            -9.52    -12.67   -3.15  H2
   H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
   H2O(g)           -1.51     -0.00    1.51  H2O
-  O2(g)           -64.22    -67.11   -2.89  O2
-  O[18O](g)       -66.92    -69.81   -2.89  O[18O]
+  O2(g)           -64.15    -67.04   -2.89  O2
+  O[18O](g)       -66.85    -69.74   -2.89  O[18O]
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -19887,14 +19877,14 @@ Calcite                                     5.00e-04
 Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
 Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
 Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1   -3.8858e-12             0
+Alpha 18O HCO3-/H2O(l)                            1   -2.5535e-12             0
 Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
 Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1   -1.6689e-09             0
+Alpha 18O CO3-2/H2O(l)                            1   -1.7717e-09             0
 Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
 Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
-Alpha 13C CH4(aq)/CO2(aq)                         1   -7.7716e-12             0
-Alpha 14C CH4(aq)/CO2(aq)                         1   -7.8826e-12             0
+Alpha 13C CH4(aq)/CO2(aq)                         1   -8.6597e-12             0
+Alpha 14C CH4(aq)/CO2(aq)                         1   -8.6597e-12             0
 Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
 Alpha 13C Calcite/CO2(aq)                    1.0107        10.641        10.641
 Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
@@ -19912,16 +19902,16 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.989      Charge balance
-                                       pe  =  -2.252      Adjusted to redox equilibrium
+                                       pe  =  -2.248      Adjusted to redox equilibrium
                         Activity of water  =   0.998
                  Ionic strength (mol/kgw)  =   7.138e-03
                        Mass of water (kg)  =   9.971e-01
                  Total alkalinity (eq/kg)  =   4.902e-03
                        Total CO2 (mol/kg)  =   5.840e-03
                          Temperature (°C)  =  25.00
-                  Electrical balance (eq)  =   5.720e-13
+                  Electrical balance (eq)  =   6.468e-13
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
-                               Iterations  =  84
+                               Iterations  = 132 (233 overall)
                                   Total H  = 1.110126e+02
                                   Total O  = 5.540996e+01
 
@@ -19933,8 +19923,8 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
    H3O+            1.111e-07   1.027e-07    -6.954    -6.989    -0.034      0.00
    OH-             1.063e-07   9.713e-08    -6.973    -7.013    -0.039     (0)  
    H2O             5.556e+01   9.980e-01     1.745    -0.001     0.000     18.07
-C(-4)         3.205e-17
-   CH4             3.205e-17   3.210e-17   -16.494   -16.494     0.001     (0)  
+C(-4)         2.988e-17
+   CH4             2.988e-17   2.993e-17   -16.525   -16.524     0.001     (0)  
 C(4)          5.840e-03
    HCO3-           4.703e-03   4.303e-03    -2.328    -2.366    -0.039     (0)  
    CO2             9.958e-04   9.974e-04    -3.002    -3.001     0.001     (0)  
@@ -19963,13 +19953,13 @@ Ca            2.451e-03
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    Ca[13C]O3       6.096e-08   6.106e-08    -7.215    -7.214     0.001     (0)  
    CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-H(0)          4.778e-13
-   H2              2.389e-13   2.393e-13   -12.622   -12.621     0.001     (0)  
+H(0)          4.695e-13
+   H2              2.347e-13   2.351e-13   -12.629   -12.629     0.001     (0)  
 O(0)          0.000e+00
-   O2              0.000e+00   0.000e+00   -67.140   -67.140     0.001     (0)  
-   O[18O]          0.000e+00   0.000e+00   -69.539   -69.539     0.001     (0)  
-[13C](-4)     3.552e-19
-   [13C]H4         3.552e-19   3.558e-19   -18.450   -18.449     0.001     (0)  
+   O2              0.000e+00   0.000e+00   -67.125   -67.124     0.001     (0)  
+   O[18O]          0.000e+00   0.000e+00   -69.524   -69.523     0.001     (0)  
+[13C](-4)     3.312e-19
+   [13C]H4         3.312e-19   3.317e-19   -18.480   -18.479     0.001     (0)  
 [13C](4)      6.520e-05
    H[13C]O3-       5.259e-05   4.811e-05    -4.279    -4.318    -0.039     (0)  
    [13C]O2         1.104e-05   1.106e-05    -4.957    -4.956     0.001     (0)  
@@ -19988,8 +19978,8 @@ O(0)          0.000e+00
    H[13C][18O]2O-   2.093e-10   1.915e-10    -9.679    -9.718    -0.039     (0)  
    H[13C]O[18O]2-   2.093e-10   1.915e-10    -9.679    -9.718    -0.039     (0)  
    [13C]O2[18O]-2   1.872e-10   1.311e-10    -9.728    -9.882    -0.155     (0)  
-[14C](-4)     8.917e-32
-   [14C]H4         8.917e-32   8.932e-32   -31.050   -31.049     0.001     (0)  
+[14C](-4)     8.314e-32
+   [14C]H4         8.314e-32   8.328e-32   -31.080   -31.079     0.001     (0)  
 [14C](4)      1.649e-17
    H[14C]O3-       1.332e-17   1.218e-17   -16.876   -16.914    -0.039     (0)  
    [14C]O2         2.771e-18   2.776e-18   -17.557   -17.557     0.001     (0)  
@@ -20018,22 +20008,22 @@ O(0)          0.000e+00
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
 [18O](0)      0.000e+00
-   O[18O]          0.000e+00   0.000e+00   -69.539   -69.539     0.001     (0)  
-   [18O]2          0.000e+00   0.000e+00   -72.540   -72.540     0.001     (0)  
+   O[18O]          0.000e+00   0.000e+00   -69.524   -69.523     0.001     (0)  
+   [18O]2          0.000e+00   0.000e+00   -72.525   -72.524     0.001     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
   [13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
-  [13C]H4(g)      -15.59    -18.45   -2.86  [13C]H4
+  [13C]H4(g)      -15.62    -18.48   -2.86  [13C]H4
   [13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
   [13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
   [14C][18O]2(g)  -21.45    -22.96   -1.50  [14C][18O]2
-  [14C]H4(g)      -28.19    -31.05   -2.86  [14C]H4
+  [14C]H4(g)      -28.22    -31.08   -2.86  [14C]H4
   [14C]O2(g)      -16.09    -17.56   -1.47  [14C]O2
   [14C]O[18O](g)  -18.47    -20.26   -1.79  [14C]O[18O]
-  [18O]2(g)       -70.25    -72.54   -2.29  [18O]2
+  [18O]2(g)       -70.23    -72.52   -2.29  [18O]2
   C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
   Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
   Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
@@ -20047,14 +20037,14 @@ O(0)          0.000e+00
   CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
   CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
   Calcite          -0.01     -8.49   -8.48  CaCO3
-  CH4(g)          -13.63    -16.49   -2.86  CH4
+  CH4(g)          -13.66    -16.52   -2.86  CH4
   CO2(g)           -1.53     -3.00   -1.47  CO2
   CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-  H2(g)            -9.47    -12.62   -3.15  H2
+  H2(g)            -9.48    -12.63   -3.15  H2
   H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
   H2O(g)           -1.51     -0.00    1.51  H2O
-  O2(g)           -64.25    -67.14   -2.89  O2
-  O[18O](g)       -66.95    -69.84   -2.89  O[18O]
+  O2(g)           -64.23    -67.12   -2.89  O2
+  O[18O](g)       -66.93    -69.82   -2.89  O[18O]
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -20163,14 +20153,14 @@ Calcite                                     5.00e-04
 Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
 Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
 Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1   -5.4401e-12             0
+Alpha 18O HCO3-/H2O(l)                            1    -4.996e-12             0
 Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
 Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1   -1.6559e-09             0
+Alpha 18O CO3-2/H2O(l)                            1   -1.6237e-09             0
 Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
 Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
-Alpha 13C CH4(aq)/CO2(aq)                         1    2.2204e-12             0
-Alpha 14C CH4(aq)/CO2(aq)                         1   -3.8858e-12             0
+Alpha 13C CH4(aq)/CO2(aq)                         1    5.3291e-12             0
+Alpha 14C CH4(aq)/CO2(aq)                         1   -2.7756e-12             0
 Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
 Alpha 13C Calcite/CO2(aq)                    1.0107        10.641        10.641
 Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
@@ -20188,16 +20178,16 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.989      Charge balance
-                                       pe  =  -2.236      Adjusted to redox equilibrium
+                                       pe  =  -2.233      Adjusted to redox equilibrium
                         Activity of water  =   0.998
                  Ionic strength (mol/kgw)  =   7.138e-03
                        Mass of water (kg)  =   9.971e-01
                  Total alkalinity (eq/kg)  =   4.902e-03
                        Total CO2 (mol/kg)  =   5.840e-03
                          Temperature (°C)  =  25.00
-                  Electrical balance (eq)  =   5.774e-13
+                  Electrical balance (eq)  =   6.467e-13
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
-                               Iterations  =  52 (153 overall)
+                               Iterations  =  59 (160 overall)
                                   Total H  = 1.110126e+02
                                   Total O  = 5.540996e+01
 
@@ -20209,8 +20199,8 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
    H3O+            1.111e-07   1.027e-07    -6.954    -6.989    -0.034      0.00
    OH-             1.063e-07   9.713e-08    -6.973    -7.013    -0.039     (0)  
    H2O             5.556e+01   9.980e-01     1.745    -0.001     0.000     18.07
-C(-4)         2.384e-17
-   CH4             2.384e-17   2.388e-17   -16.623   -16.622     0.001     (0)  
+C(-4)         2.258e-17
+   CH4             2.258e-17   2.262e-17   -16.646   -16.646     0.001     (0)  
 C(4)          5.840e-03
    HCO3-           4.703e-03   4.303e-03    -2.328    -2.366    -0.039     (0)  
    CO2             9.958e-04   9.974e-04    -3.002    -3.001     0.001     (0)  
@@ -20239,13 +20229,13 @@ Ca            2.451e-03
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    Ca[13C]O3       6.096e-08   6.106e-08    -7.215    -7.214     0.001     (0)  
    CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-H(0)          4.437e-13
-   H2              2.219e-13   2.222e-13   -12.654   -12.653     0.001     (0)  
+H(0)          4.377e-13
+   H2              2.189e-13   2.192e-13   -12.660   -12.659     0.001     (0)  
 O(0)          0.000e+00
-   O2              0.000e+00   0.000e+00   -67.076   -67.075     0.001     (0)  
-   O[18O]          0.000e+00   0.000e+00   -69.475   -69.474     0.001     (0)  
-[13C](-4)     2.643e-19
-   [13C]H4         2.643e-19   2.647e-19   -18.578   -18.577     0.001     (0)  
+   O2              0.000e+00   0.000e+00   -67.064   -67.064     0.001     (0)  
+   O[18O]          0.000e+00   0.000e+00   -69.463   -69.463     0.001     (0)  
+[13C](-4)     2.503e-19
+   [13C]H4         2.503e-19   2.507e-19   -18.602   -18.601     0.001     (0)  
 [13C](4)      6.520e-05
    H[13C]O3-       5.259e-05   4.811e-05    -4.279    -4.318    -0.039     (0)  
    [13C]O2         1.104e-05   1.106e-05    -4.957    -4.956     0.001     (0)  
@@ -20264,8 +20254,8 @@ O(0)          0.000e+00
    H[13C][18O]2O-   2.093e-10   1.915e-10    -9.679    -9.718    -0.039     (0)  
    H[13C]O[18O]2-   2.093e-10   1.915e-10    -9.679    -9.718    -0.039     (0)  
    [13C]O2[18O]-2   1.872e-10   1.311e-10    -9.728    -9.882    -0.155     (0)  
-[14C](-4)     6.112e-32
-   [14C]H4         6.112e-32   6.122e-32   -31.214   -31.213     0.001     (0)  
+[14C](-4)     5.789e-32
+   [14C]H4         5.789e-32   5.798e-32   -31.237   -31.237     0.001     (0)  
 [14C](4)      1.519e-17
    H[14C]O3-       1.227e-17   1.122e-17   -16.911   -16.950    -0.039     (0)  
    [14C]O2         2.553e-18   2.557e-18   -17.593   -17.592     0.001     (0)  
@@ -20294,22 +20284,22 @@ O(0)          0.000e+00
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
 [18O](0)      0.000e+00
-   O[18O]          0.000e+00   0.000e+00   -69.475   -69.474     0.001     (0)  
-   [18O]2          0.000e+00   0.000e+00   -72.476   -72.475     0.001     (0)  
+   O[18O]          0.000e+00   0.000e+00   -69.463   -69.463     0.001     (0)  
+   [18O]2          0.000e+00   0.000e+00   -72.464   -72.464     0.001     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
   [13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
-  [13C]H4(g)      -15.72    -18.58   -2.86  [13C]H4
+  [13C]H4(g)      -15.74    -18.60   -2.86  [13C]H4
   [13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
   [13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
   [14C][18O]2(g)  -21.49    -22.99   -1.50  [14C][18O]2
-  [14C]H4(g)      -28.35    -31.21   -2.86  [14C]H4
+  [14C]H4(g)      -28.38    -31.24   -2.86  [14C]H4
   [14C]O2(g)      -16.12    -17.59   -1.47  [14C]O2
   [14C]O[18O](g)  -18.51    -20.29   -1.79  [14C]O[18O]
-  [18O]2(g)       -70.19    -72.48   -2.29  [18O]2
+  [18O]2(g)       -70.17    -72.46   -2.29  [18O]2
   C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
   Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
   Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
@@ -20323,14 +20313,14 @@ O(0)          0.000e+00
   CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
   CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
   Calcite          -0.01     -8.49   -8.48  CaCO3
-  CH4(g)          -13.76    -16.62   -2.86  CH4
+  CH4(g)          -13.79    -16.65   -2.86  CH4
   CO2(g)           -1.53     -3.00   -1.47  CO2
   CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-  H2(g)            -9.50    -12.65   -3.15  H2
+  H2(g)            -9.51    -12.66   -3.15  H2
   H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
   H2O(g)           -1.51     -0.00    1.51  H2O
-  O2(g)           -64.18    -67.08   -2.89  O2
-  O[18O](g)       -66.88    -69.78   -2.89  O[18O]
+  O2(g)           -64.17    -67.06   -2.89  O2
+  O[18O](g)       -66.87    -69.76   -2.89  O[18O]
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -20439,14 +20429,14 @@ Calcite                                     5.00e-04
 Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
 Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
 Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1    -4.774e-12             0
+Alpha 18O HCO3-/H2O(l)                            1    2.2204e-13             0
 Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
 Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1   -1.7558e-09             0
+Alpha 18O CO3-2/H2O(l)                            1    -1.766e-09             0
 Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
 Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
-Alpha 13C CH4(aq)/CO2(aq)                         1   -1.7208e-11             0
-Alpha 14C CH4(aq)/CO2(aq)                         1   -2.1427e-11             0
+Alpha 13C CH4(aq)/CO2(aq)                         1    7.1054e-12             0
+Alpha 14C CH4(aq)/CO2(aq)                         1    1.7542e-11             0
 Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
 Alpha 13C Calcite/CO2(aq)                    1.0107        10.641        10.641
 Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
@@ -20464,16 +20454,16 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.989      Charge balance
-                                       pe  =  -2.219      Adjusted to redox equilibrium
+                                       pe  =  -2.221      Adjusted to redox equilibrium
                         Activity of water  =   0.998
                  Ionic strength (mol/kgw)  =   7.138e-03
                        Mass of water (kg)  =   9.971e-01
                  Total alkalinity (eq/kg)  =   4.902e-03
                        Total CO2 (mol/kg)  =   5.840e-03
                          Temperature (°C)  =  25.00
-                  Electrical balance (eq)  =   5.774e-13
+                  Electrical balance (eq)  =   6.467e-13
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
-                               Iterations  =  64
+                               Iterations  = 129 (230 overall)
                                   Total H  = 1.110126e+02
                                   Total O  = 5.540996e+01
 
@@ -20485,8 +20475,8 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
    H3O+            1.111e-07   1.027e-07    -6.954    -6.989    -0.034      0.00
    OH-             1.063e-07   9.713e-08    -6.973    -7.013    -0.039     (0)  
    H2O             5.556e+01   9.980e-01     1.745    -0.001     0.000     18.07
-C(-4)         1.737e-17
-   CH4             1.737e-17   1.740e-17   -16.760   -16.759     0.001     (0)  
+C(-4)         1.813e-17
+   CH4             1.813e-17   1.816e-17   -16.742   -16.741     0.001     (0)  
 C(4)          5.840e-03
    HCO3-           4.703e-03   4.303e-03    -2.328    -2.366    -0.039     (0)  
    CO2             9.958e-04   9.974e-04    -3.002    -3.001     0.001     (0)  
@@ -20515,13 +20505,13 @@ Ca            2.451e-03
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    Ca[13C]O3       6.096e-08   6.106e-08    -7.215    -7.214     0.001     (0)  
    CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-H(0)          4.100e-13
-   H2              2.050e-13   2.053e-13   -12.688   -12.688     0.001     (0)  
+H(0)          4.144e-13
+   H2              2.072e-13   2.075e-13   -12.684   -12.683     0.001     (0)  
 O(0)          0.000e+00
-   O2              0.000e+00   0.000e+00   -67.007   -67.007     0.001     (0)  
-   O[18O]          0.000e+00   0.000e+00   -69.406   -69.406     0.001     (0)  
-[13C](-4)     1.926e-19
-   [13C]H4         1.926e-19   1.929e-19   -18.715   -18.715     0.001     (0)  
+   O2              0.000e+00   0.000e+00   -67.017   -67.016     0.001     (0)  
+   O[18O]          0.000e+00   0.000e+00   -69.416   -69.415     0.001     (0)  
+[13C](-4)     2.010e-19
+   [13C]H4         2.010e-19   2.013e-19   -18.697   -18.696     0.001     (0)  
 [13C](4)      6.520e-05
    H[13C]O3-       5.259e-05   4.811e-05    -4.279    -4.318    -0.039     (0)  
    [13C]O2         1.104e-05   1.106e-05    -4.957    -4.956     0.001     (0)  
@@ -20540,8 +20530,8 @@ O(0)          0.000e+00
    H[13C][18O]2O-   2.093e-10   1.915e-10    -9.679    -9.718    -0.039     (0)  
    H[13C]O[18O]2-   2.093e-10   1.915e-10    -9.679    -9.718    -0.039     (0)  
    [13C]O2[18O]-2   1.872e-10   1.311e-10    -9.728    -9.882    -0.155     (0)  
-[14C](-4)     4.103e-32
-   [14C]H4         4.103e-32   4.110e-32   -31.387   -31.386     0.001     (0)  
+[14C](-4)     4.283e-32
+   [14C]H4         4.283e-32   4.290e-32   -31.368   -31.368     0.001     (0)  
 [14C](4)      1.399e-17
    H[14C]O3-       1.130e-17   1.034e-17   -16.947   -16.985    -0.039     (0)  
    [14C]O2         2.352e-18   2.356e-18   -17.629   -17.628     0.001     (0)  
@@ -20570,22 +20560,22 @@ O(0)          0.000e+00
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
 [18O](0)      0.000e+00
-   O[18O]          0.000e+00   0.000e+00   -69.406   -69.406     0.001     (0)  
-   [18O]2          0.000e+00   0.000e+00   -72.407   -72.407     0.001     (0)  
+   O[18O]          0.000e+00   0.000e+00   -69.416   -69.415     0.001     (0)  
+   [18O]2          0.000e+00   0.000e+00   -72.417   -72.416     0.001     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
   [13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
-  [13C]H4(g)      -15.85    -18.71   -2.86  [13C]H4
+  [13C]H4(g)      -15.84    -18.70   -2.86  [13C]H4
   [13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
   [13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
   [14C][18O]2(g)  -21.52    -23.03   -1.50  [14C][18O]2
-  [14C]H4(g)      -28.53    -31.39   -2.86  [14C]H4
+  [14C]H4(g)      -28.51    -31.37   -2.86  [14C]H4
   [14C]O2(g)      -16.16    -17.63   -1.47  [14C]O2
   [14C]O[18O](g)  -18.54    -20.33   -1.79  [14C]O[18O]
-  [18O]2(g)       -70.12    -72.41   -2.29  [18O]2
+  [18O]2(g)       -70.13    -72.42   -2.29  [18O]2
   C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
   Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
   Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
@@ -20599,14 +20589,14 @@ O(0)          0.000e+00
   CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
   CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
   Calcite          -0.01     -8.49   -8.48  CaCO3
-  CH4(g)          -13.90    -16.76   -2.86  CH4
+  CH4(g)          -13.88    -16.74   -2.86  CH4
   CO2(g)           -1.53     -3.00   -1.47  CO2
   CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-  H2(g)            -9.54    -12.69   -3.15  H2
+  H2(g)            -9.53    -12.68   -3.15  H2
   H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
   H2O(g)           -1.51     -0.00    1.51  H2O
-  O2(g)           -64.11    -67.01   -2.89  O2
-  O[18O](g)       -66.81    -69.71   -2.89  O[18O]
+  O2(g)           -64.12    -67.02   -2.89  O2
+  O[18O](g)       -66.82    -69.72   -2.89  O[18O]
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -20695,7 +20685,7 @@ Calcite                                     5.00e-04
      R(14C) CO2(aq)      	 2.17557e-15	        0.18502  pmc       
      R(18O) CO2(aq)      	 2.07917e-03	         36.887  permil    
      R(18O) HCO3-        	 1.99520e-03	        -4.9873  permil    
-     R(13C) HCO3-        	 1.11808e-02	       0.050965  permil    
+     R(13C) HCO3-        	 1.11808e-02	       0.050964  permil    
      R(14C) HCO3-        	 2.21359e-15	        0.18825  pmc       
      R(18O) CO3-2        	 1.99520e-03	        -4.9873  permil    
      R(13C) CO3-2        	 1.11647e-02	        -1.3842  permil    
@@ -20715,14 +20705,14 @@ Calcite                                     5.00e-04
 Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
 Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
 Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1   -2.9976e-12             0
+Alpha 18O HCO3-/H2O(l)                            1   -6.7724e-12             0
 Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
 Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1    -1.658e-09             0
+Alpha 18O CO3-2/H2O(l)                            1   -1.7404e-09             0
 Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
 Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
-Alpha 13C CH4(aq)/CO2(aq)                         1    2.2204e-13             0
-Alpha 14C CH4(aq)/CO2(aq)                         1    1.2212e-11             0
+Alpha 13C CH4(aq)/CO2(aq)                         1    5.9952e-12             0
+Alpha 14C CH4(aq)/CO2(aq)                         1    8.2157e-12             0
 Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
 Alpha 13C Calcite/CO2(aq)                    1.0107        10.641        10.641
 Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
@@ -20740,16 +20730,16 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.989      Charge balance
-                                       pe  =  -2.194      Adjusted to redox equilibrium
+                                       pe  =  -2.184      Adjusted to redox equilibrium
                         Activity of water  =   0.998
                  Ionic strength (mol/kgw)  =   7.138e-03
                        Mass of water (kg)  =   9.971e-01
                  Total alkalinity (eq/kg)  =   4.902e-03
                        Total CO2 (mol/kg)  =   5.840e-03
                          Temperature (°C)  =  25.00
-                  Electrical balance (eq)  =   5.774e-13
+                  Electrical balance (eq)  =   6.467e-13
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
-                               Iterations  =  81 (182 overall)
+                               Iterations  =  99 (200 overall)
                                   Total H  = 1.110126e+02
                                   Total O  = 5.540996e+01
 
@@ -20761,8 +20751,8 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
    H3O+            1.111e-07   1.027e-07    -6.954    -6.989    -0.034      0.00
    OH-             1.063e-07   9.713e-08    -6.973    -7.013    -0.039     (0)  
    H2O             5.556e+01   9.980e-01     1.745    -0.001     0.000     18.07
-C(-4)         1.098e-17
-   CH4             1.098e-17   1.100e-17   -16.959   -16.959     0.001     (0)  
+C(-4)         9.107e-18
+   CH4             9.107e-18   9.122e-18   -17.041   -17.040     0.001     (0)  
 C(4)          5.840e-03
    HCO3-           4.703e-03   4.303e-03    -2.328    -2.366    -0.039     (0)  
    CO2             9.958e-04   9.974e-04    -3.002    -3.001     0.001     (0)  
@@ -20791,13 +20781,13 @@ Ca            2.451e-03
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    Ca[13C]O3       6.096e-08   6.106e-08    -7.215    -7.214     0.001     (0)  
    CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-H(0)          3.655e-13
-   H2              1.828e-13   1.831e-13   -12.738   -12.737     0.001     (0)  
+H(0)          3.488e-13
+   H2              1.744e-13   1.747e-13   -12.758   -12.758     0.001     (0)  
 O(0)          0.000e+00
-   O2              0.000e+00   0.000e+00   -66.908   -66.907     0.001     (0)  
-   O[18O]          0.000e+00   0.000e+00   -69.307   -69.306     0.001     (0)  
-[13C](-4)     1.217e-19
-   [13C]H4         1.217e-19   1.219e-19   -18.915   -18.914     0.001     (0)  
+   O2              0.000e+00   0.000e+00   -66.867   -66.866     0.001     (0)  
+   O[18O]          0.000e+00   0.000e+00   -69.266   -69.265     0.001     (0)  
+[13C](-4)     1.009e-19
+   [13C]H4         1.009e-19   1.011e-19   -18.996   -18.995     0.001     (0)  
 [13C](4)      6.520e-05
    H[13C]O3-       5.259e-05   4.811e-05    -4.279    -4.318    -0.039     (0)  
    [13C]O2         1.104e-05   1.106e-05    -4.957    -4.956     0.001     (0)  
@@ -20816,8 +20806,8 @@ O(0)          0.000e+00
    H[13C][18O]2O-   2.093e-10   1.915e-10    -9.679    -9.718    -0.039     (0)  
    H[13C]O[18O]2-   2.093e-10   1.915e-10    -9.679    -9.718    -0.039     (0)  
    [13C]O2[18O]-2   1.872e-10   1.311e-10    -9.728    -9.882    -0.155     (0)  
-[14C](-4)     2.389e-32
-   [14C]H4         2.389e-32   2.393e-32   -31.622   -31.621     0.001     (0)  
+[14C](-4)     1.981e-32
+   [14C]H4         1.981e-32   1.984e-32   -31.703   -31.702     0.001     (0)  
 [14C](4)      1.289e-17
    H[14C]O3-       1.041e-17   9.525e-18   -16.982   -17.021    -0.039     (0)  
    [14C]O2         2.166e-18   2.170e-18   -17.664   -17.664     0.001     (0)  
@@ -20846,22 +20836,22 @@ O(0)          0.000e+00
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
 [18O](0)      0.000e+00
-   O[18O]          0.000e+00   0.000e+00   -69.307   -69.306     0.001     (0)  
-   [18O]2          0.000e+00   0.000e+00   -72.308   -72.307     0.001     (0)  
+   O[18O]          0.000e+00   0.000e+00   -69.266   -69.265     0.001     (0)  
+   [18O]2          0.000e+00   0.000e+00   -72.267   -72.266     0.001     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
   [13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
-  [13C]H4(g)      -16.05    -18.91   -2.86  [13C]H4
+  [13C]H4(g)      -16.14    -19.00   -2.86  [13C]H4
   [13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
   [13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
   [14C][18O]2(g)  -21.56    -23.06   -1.50  [14C][18O]2
-  [14C]H4(g)      -28.76    -31.62   -2.86  [14C]H4
+  [14C]H4(g)      -28.84    -31.70   -2.86  [14C]H4
   [14C]O2(g)      -16.19    -17.66   -1.47  [14C]O2
   [14C]O[18O](g)  -18.58    -20.36   -1.79  [14C]O[18O]
-  [18O]2(g)       -70.02    -72.31   -2.29  [18O]2
+  [18O]2(g)       -69.98    -72.27   -2.29  [18O]2
   C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
   Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
   Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
@@ -20875,14 +20865,14 @@ O(0)          0.000e+00
   CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
   CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
   Calcite          -0.01     -8.49   -8.48  CaCO3
-  CH4(g)          -14.10    -16.96   -2.86  CH4
+  CH4(g)          -14.18    -17.04   -2.86  CH4
   CO2(g)           -1.53     -3.00   -1.47  CO2
   CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-  H2(g)            -9.59    -12.74   -3.15  H2
+  H2(g)            -9.61    -12.76   -3.15  H2
   H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
   H2O(g)           -1.51     -0.00    1.51  H2O
-  O2(g)           -64.01    -66.91   -2.89  O2
-  O[18O](g)       -66.71    -69.61   -2.89  O[18O]
+  O2(g)           -63.97    -66.87   -2.89  O2
+  O[18O](g)       -66.67    -69.57   -2.89  O[18O]
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -20991,14 +20981,14 @@ Calcite                                     5.00e-04
 Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
 Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
 Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1    6.6613e-13             0
+Alpha 18O HCO3-/H2O(l)                            1    -4.996e-12             0
 Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
 Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1   -1.7755e-09             0
+Alpha 18O CO3-2/H2O(l)                            1   -1.6613e-09             0
 Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
 Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
-Alpha 13C CH4(aq)/CO2(aq)                         1    1.0436e-11             0
-Alpha 14C CH4(aq)/CO2(aq)                         1    2.2204e-13             0
+Alpha 13C CH4(aq)/CO2(aq)                         1    -5.218e-12             0
+Alpha 14C CH4(aq)/CO2(aq)                         1    -5.107e-12             0
 Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
 Alpha 13C Calcite/CO2(aq)                    1.0107        10.641        10.641
 Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
@@ -21016,16 +21006,16 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.989      Charge balance
-                                       pe  =  -2.179      Adjusted to redox equilibrium
+                                       pe  =  -2.186      Adjusted to redox equilibrium
                         Activity of water  =   0.998
                  Ionic strength (mol/kgw)  =   7.138e-03
                        Mass of water (kg)  =   9.971e-01
                  Total alkalinity (eq/kg)  =   4.902e-03
                        Total CO2 (mol/kg)  =   5.840e-03
                          Temperature (°C)  =  25.00
-                  Electrical balance (eq)  =   5.774e-13
+                  Electrical balance (eq)  =   6.467e-13
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
-                               Iterations  =  63 (164 overall)
+                               Iterations  = 107 (208 overall)
                                   Total H  = 1.110126e+02
                                   Total O  = 5.540996e+01
 
@@ -21037,8 +21027,8 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
    H3O+            1.111e-07   1.027e-07    -6.954    -6.989    -0.034      0.00
    OH-             1.063e-07   9.713e-08    -6.973    -7.013    -0.039     (0)  
    H2O             5.556e+01   9.980e-01     1.745    -0.001     0.000     18.07
-C(-4)         8.305e-18
-   CH4             8.305e-18   8.319e-18   -17.081   -17.080     0.001     (0)  
+C(-4)         9.548e-18
+   CH4             9.548e-18   9.564e-18   -17.020   -17.019     0.001     (0)  
 C(4)          5.840e-03
    HCO3-           4.703e-03   4.303e-03    -2.328    -2.366    -0.039     (0)  
    CO2             9.958e-04   9.974e-04    -3.002    -3.001     0.001     (0)  
@@ -21067,13 +21057,13 @@ Ca            2.451e-03
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    Ca[13C]O3       6.096e-08   6.107e-08    -7.215    -7.214     0.001     (0)  
    CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-H(0)          3.409e-13
-   H2              1.704e-13   1.707e-13   -12.768   -12.768     0.001     (0)  
+H(0)          3.530e-13
+   H2              1.765e-13   1.768e-13   -12.753   -12.753     0.001     (0)  
 O(0)          0.000e+00
-   O2              0.000e+00   0.000e+00   -66.847   -66.846     0.001     (0)  
-   O[18O]          0.000e+00   0.000e+00   -69.246   -69.245     0.001     (0)  
-[13C](-4)     9.205e-20
-   [13C]H4         9.205e-20   9.221e-20   -19.036   -19.035     0.001     (0)  
+   O2              0.000e+00   0.000e+00   -66.877   -66.877     0.001     (0)  
+   O[18O]          0.000e+00   0.000e+00   -69.276   -69.276     0.001     (0)  
+[13C](-4)     1.058e-19
+   [13C]H4         1.058e-19   1.060e-19   -18.975   -18.975     0.001     (0)  
 [13C](4)      6.520e-05
    H[13C]O3-       5.259e-05   4.811e-05    -4.279    -4.318    -0.039     (0)  
    [13C]O2         1.104e-05   1.106e-05    -4.957    -4.956     0.001     (0)  
@@ -21092,8 +21082,8 @@ O(0)          0.000e+00
    H[13C][18O]2O-   2.093e-10   1.915e-10    -9.679    -9.718    -0.039     (0)  
    H[13C]O[18O]2-   2.093e-10   1.915e-10    -9.679    -9.718    -0.039     (0)  
    [13C]O2[18O]-2   1.872e-10   1.311e-10    -9.728    -9.882    -0.155     (0)  
-[14C](-4)     1.664e-32
-   [14C]H4         1.664e-32   1.667e-32   -31.779   -31.778     0.001     (0)  
+[14C](-4)     1.914e-32
+   [14C]H4         1.914e-32   1.917e-32   -31.718   -31.717     0.001     (0)  
 [14C](4)      1.187e-17
    H[14C]O3-       9.591e-18   8.775e-18   -17.018   -17.057    -0.039     (0)  
    [14C]O2         1.996e-18   1.999e-18   -17.700   -17.699     0.001     (0)  
@@ -21122,22 +21112,22 @@ O(0)          0.000e+00
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
 [18O](0)      0.000e+00
-   O[18O]          0.000e+00   0.000e+00   -69.246   -69.245     0.001     (0)  
-   [18O]2          0.000e+00   0.000e+00   -72.247   -72.246     0.001     (0)  
+   O[18O]          0.000e+00   0.000e+00   -69.276   -69.276     0.001     (0)  
+   [18O]2          0.000e+00   0.000e+00   -72.277   -72.277     0.001     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
   [13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
-  [13C]H4(g)      -16.18    -19.04   -2.86  [13C]H4
+  [13C]H4(g)      -16.11    -18.97   -2.86  [13C]H4
   [13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
   [13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
   [14C][18O]2(g)  -21.60    -23.10   -1.50  [14C][18O]2
-  [14C]H4(g)      -28.92    -31.78   -2.86  [14C]H4
+  [14C]H4(g)      -28.86    -31.72   -2.86  [14C]H4
   [14C]O2(g)      -16.23    -17.70   -1.47  [14C]O2
   [14C]O[18O](g)  -18.61    -20.40   -1.79  [14C]O[18O]
-  [18O]2(g)       -69.96    -72.25   -2.29  [18O]2
+  [18O]2(g)       -69.99    -72.28   -2.29  [18O]2
   C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
   Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
   Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
@@ -21151,14 +21141,14 @@ O(0)          0.000e+00
   CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
   CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
   Calcite          -0.01     -8.49   -8.48  CaCO3
-  CH4(g)          -14.22    -17.08   -2.86  CH4
+  CH4(g)          -14.16    -17.02   -2.86  CH4
   CO2(g)           -1.53     -3.00   -1.47  CO2
   CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-  H2(g)            -9.62    -12.77   -3.15  H2
+  H2(g)            -9.60    -12.75   -3.15  H2
   H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
   H2O(g)           -1.51     -0.00    1.51  H2O
-  O2(g)           -63.95    -66.85   -2.89  O2
-  O[18O](g)       -66.65    -69.55   -2.89  O[18O]
+  O2(g)           -63.98    -66.88   -2.89  O2
+  O[18O](g)       -66.68    -69.58   -2.89  O[18O]
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -21267,14 +21257,14 @@ Calcite                                     5.00e-04
 Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
 Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
 Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1   -3.8858e-12             0
+Alpha 18O HCO3-/H2O(l)                            1   -2.2204e-12             0
 Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
 Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1   -1.7063e-09             0
+Alpha 18O CO3-2/H2O(l)                            1    -1.653e-09             0
 Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
 Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
-Alpha 13C CH4(aq)/CO2(aq)                         1    1.3989e-11             0
-Alpha 14C CH4(aq)/CO2(aq)                         1    1.2212e-11             0
+Alpha 13C CH4(aq)/CO2(aq)                         1    6.2172e-12             0
+Alpha 14C CH4(aq)/CO2(aq)                         1    5.9952e-12             0
 Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
 Alpha 13C Calcite/CO2(aq)                    1.0107        10.641        10.641
 Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
@@ -21292,16 +21282,16 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.989      Charge balance
-                                       pe  =  -2.209      Adjusted to redox equilibrium
+                                       pe  =  -2.230      Adjusted to redox equilibrium
                         Activity of water  =   0.998
                  Ionic strength (mol/kgw)  =   7.138e-03
                        Mass of water (kg)  =   9.971e-01
                  Total alkalinity (eq/kg)  =   4.902e-03
                        Total CO2 (mol/kg)  =   5.840e-03
                          Temperature (°C)  =  25.00
-                  Electrical balance (eq)  =   5.835e-13
+                  Electrical balance (eq)  =   6.467e-13
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
-                               Iterations  =  50
+                               Iterations  =  99
                                   Total H  = 1.110126e+02
                                   Total O  = 5.540996e+01
 
@@ -21313,8 +21303,8 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
    H3O+            1.111e-07   1.027e-07    -6.954    -6.989    -0.034      0.00
    OH-             1.063e-07   9.713e-08    -6.973    -7.013    -0.039     (0)  
    H2O             5.556e+01   9.980e-01     1.745    -0.001     0.000     18.07
-C(-4)         1.444e-17
-   CH4             1.444e-17   1.447e-17   -16.840   -16.840     0.001     (0)  
+C(-4)         2.122e-17
+   CH4             2.122e-17   2.126e-17   -16.673   -16.672     0.001     (0)  
 C(4)          5.840e-03
    HCO3-           4.703e-03   4.303e-03    -2.328    -2.366    -0.039     (0)  
    CO2             9.958e-04   9.974e-04    -3.002    -3.001     0.001     (0)  
@@ -21343,13 +21333,13 @@ Ca            2.451e-03
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    Ca[13C]O3       6.096e-08   6.107e-08    -7.215    -7.214     0.001     (0)  
    CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-H(0)          3.914e-13
-   H2              1.957e-13   1.960e-13   -12.708   -12.708     0.001     (0)  
+H(0)          4.310e-13
+   H2              2.155e-13   2.159e-13   -12.667   -12.666     0.001     (0)  
 O(0)          0.000e+00
-   O2              0.000e+00   0.000e+00   -66.967   -66.966     0.001     (0)  
-   O[18O]          0.000e+00   0.000e+00   -69.366   -69.365     0.001     (0)  
-[13C](-4)     1.601e-19
-   [13C]H4         1.601e-19   1.603e-19   -18.796   -18.795     0.001     (0)  
+   O2              0.000e+00   0.000e+00   -67.051   -67.050     0.001     (0)  
+   O[18O]          0.000e+00   0.000e+00   -69.450   -69.449     0.001     (0)  
+[13C](-4)     2.353e-19
+   [13C]H4         2.353e-19   2.356e-19   -18.628   -18.628     0.001     (0)  
 [13C](4)      6.520e-05
    H[13C]O3-       5.259e-05   4.811e-05    -4.279    -4.318    -0.039     (0)  
    [13C]O2         1.104e-05   1.106e-05    -4.957    -4.956     0.001     (0)  
@@ -21368,8 +21358,8 @@ O(0)          0.000e+00
    H[13C][18O]2O-   2.093e-10   1.915e-10    -9.679    -9.718    -0.039     (0)  
    H[13C]O[18O]2-   2.093e-10   1.915e-10    -9.679    -9.718    -0.039     (0)  
    [13C]O2[18O]-2   1.872e-10   1.311e-10    -9.728    -9.882    -0.155     (0)  
-[14C](-4)     2.667e-32
-   [14C]H4         2.667e-32   2.671e-32   -31.574   -31.573     0.001     (0)  
+[14C](-4)     3.919e-32
+   [14C]H4         3.919e-32   3.925e-32   -31.407   -31.406     0.001     (0)  
 [14C](4)      1.094e-17
    H[14C]O3-       8.836e-18   8.084e-18   -17.054   -17.092    -0.039     (0)  
    [14C]O2         1.839e-18   1.842e-18   -17.736   -17.735     0.001     (0)  
@@ -21398,22 +21388,22 @@ O(0)          0.000e+00
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
 [18O](0)      0.000e+00
-   O[18O]          0.000e+00   0.000e+00   -69.366   -69.365     0.001     (0)  
-   [18O]2          0.000e+00   0.000e+00   -72.367   -72.367     0.001     (0)  
+   O[18O]          0.000e+00   0.000e+00   -69.450   -69.449     0.001     (0)  
+   [18O]2          0.000e+00   0.000e+00   -72.451   -72.450     0.001     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
   [13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
-  [13C]H4(g)      -15.93    -18.79   -2.86  [13C]H4
+  [13C]H4(g)      -15.77    -18.63   -2.86  [13C]H4
   [13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
   [13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
   [14C][18O]2(g)  -21.63    -23.13   -1.50  [14C][18O]2
-  [14C]H4(g)      -28.71    -31.57   -2.86  [14C]H4
+  [14C]H4(g)      -28.55    -31.41   -2.86  [14C]H4
   [14C]O2(g)      -16.27    -17.73   -1.47  [14C]O2
   [14C]O[18O](g)  -18.65    -20.43   -1.79  [14C]O[18O]
-  [18O]2(g)       -70.08    -72.37   -2.29  [18O]2
+  [18O]2(g)       -70.16    -72.45   -2.29  [18O]2
   C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
   Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
   Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
@@ -21427,14 +21417,14 @@ O(0)          0.000e+00
   CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
   CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
   Calcite          -0.01     -8.49   -8.48  CaCO3
-  CH4(g)          -13.98    -16.84   -2.86  CH4
+  CH4(g)          -13.81    -16.67   -2.86  CH4
   CO2(g)           -1.53     -3.00   -1.47  CO2
   CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-  H2(g)            -9.56    -12.71   -3.15  H2
+  H2(g)            -9.52    -12.67   -3.15  H2
   H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
   H2O(g)           -1.51     -0.00    1.51  H2O
-  O2(g)           -64.07    -66.97   -2.89  O2
-  O[18O](g)       -66.77    -69.67   -2.89  O[18O]
+  O2(g)           -64.16    -67.05   -2.89  O2
+  O[18O](g)       -66.86    -69.75   -2.89  O[18O]
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -21543,14 +21533,14 @@ Calcite                                     5.00e-04
 Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
 Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
 Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1   -1.5543e-12             0
+Alpha 18O HCO3-/H2O(l)                            1   -7.4385e-12             0
 Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
 Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1   -1.7585e-09             0
+Alpha 18O CO3-2/H2O(l)                            1   -1.6918e-09             0
 Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
 Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
-Alpha 13C CH4(aq)/CO2(aq)                         1     5.107e-12             0
-Alpha 14C CH4(aq)/CO2(aq)                         1     5.107e-12             0
+Alpha 13C CH4(aq)/CO2(aq)                         1   -7.9936e-12             0
+Alpha 14C CH4(aq)/CO2(aq)                         1   -5.8842e-12             0
 Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
 Alpha 13C Calcite/CO2(aq)                    1.0107        10.641        10.641
 Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
@@ -21568,16 +21558,16 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.989      Charge balance
-                                       pe  =  -2.164      Adjusted to redox equilibrium
+                                       pe  =  -2.199      Adjusted to redox equilibrium
                         Activity of water  =   0.998
                  Ionic strength (mol/kgw)  =   7.138e-03
                        Mass of water (kg)  =   9.971e-01
                  Total alkalinity (eq/kg)  =   4.902e-03
                        Total CO2 (mol/kg)  =   5.840e-03
                          Temperature (°C)  =  25.00
-                  Electrical balance (eq)  =   5.835e-13
+                  Electrical balance (eq)  =   6.467e-13
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
-                               Iterations  =  48
+                               Iterations  =  94
                                   Total H  = 1.110126e+02
                                   Total O  = 5.540996e+01
 
@@ -21589,8 +21579,8 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
    H3O+            1.111e-07   1.027e-07    -6.954    -6.989    -0.034      0.00
    OH-             1.063e-07   9.713e-08    -6.973    -7.013    -0.039     (0)  
    H2O             5.556e+01   9.980e-01     1.745    -0.001     0.000     18.07
-C(-4)         6.357e-18
-   CH4             6.357e-18   6.367e-18   -17.197   -17.196     0.001     (0)  
+C(-4)         1.197e-17
+   CH4             1.197e-17   1.199e-17   -16.922   -16.921     0.001     (0)  
 C(4)          5.840e-03
    HCO3-           4.703e-03   4.303e-03    -2.328    -2.366    -0.039     (0)  
    CO2             9.958e-04   9.974e-04    -3.002    -3.001     0.001     (0)  
@@ -21619,13 +21609,13 @@ Ca            2.451e-03
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    Ca[13C]O3       6.097e-08   6.107e-08    -7.215    -7.214     0.001     (0)  
    CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-H(0)          3.188e-13
-   H2              1.594e-13   1.597e-13   -12.797   -12.797     0.001     (0)  
+H(0)          3.735e-13
+   H2              1.868e-13   1.871e-13   -12.729   -12.728     0.001     (0)  
 O(0)          0.000e+00
-   O2              0.000e+00   0.000e+00   -66.789   -66.788     0.001     (0)  
-   O[18O]          0.000e+00   0.000e+00   -69.188   -69.187     0.001     (0)  
-[13C](-4)     7.046e-20
-   [13C]H4         7.046e-20   7.057e-20   -19.152   -19.151     0.001     (0)  
+   O2              0.000e+00   0.000e+00   -66.926   -66.926     0.001     (0)  
+   O[18O]          0.000e+00   0.000e+00   -69.325   -69.325     0.001     (0)  
+[13C](-4)     1.327e-19
+   [13C]H4         1.327e-19   1.329e-19   -18.877   -18.876     0.001     (0)  
 [13C](4)      6.520e-05
    H[13C]O3-       5.259e-05   4.811e-05    -4.279    -4.318    -0.039     (0)  
    [13C]O2         1.104e-05   1.106e-05    -4.957    -4.956     0.001     (0)  
@@ -21644,8 +21634,8 @@ O(0)          0.000e+00
    H[13C][18O]2O-   2.093e-10   1.915e-10    -9.679    -9.718    -0.039     (0)  
    H[13C]O[18O]2-   2.093e-10   1.915e-10    -9.679    -9.718    -0.039     (0)  
    [13C]O2[18O]-2   1.872e-10   1.311e-10    -9.728    -9.882    -0.155     (0)  
-[14C](-4)     1.081e-32
-   [14C]H4         1.081e-32   1.083e-32   -31.966   -31.965     0.001     (0)  
+[14C](-4)     2.036e-32
+   [14C]H4         2.036e-32   2.039e-32   -31.691   -31.690     0.001     (0)  
 [14C](4)      1.008e-17
    H[14C]O3-       8.140e-18   7.447e-18   -17.089   -17.128    -0.039     (0)  
    [14C]O2         1.694e-18   1.697e-18   -17.771   -17.770     0.001     (0)  
@@ -21674,22 +21664,22 @@ O(0)          0.000e+00
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
 [18O](0)      0.000e+00
-   O[18O]          0.000e+00   0.000e+00   -69.188   -69.187     0.001     (0)  
-   [18O]2          0.000e+00   0.000e+00   -72.189   -72.188     0.001     (0)  
+   O[18O]          0.000e+00   0.000e+00   -69.325   -69.325     0.001     (0)  
+   [18O]2          0.000e+00   0.000e+00   -72.326   -72.326     0.001     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
   [13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
-  [13C]H4(g)      -16.29    -19.15   -2.86  [13C]H4
+  [13C]H4(g)      -16.02    -18.88   -2.86  [13C]H4
   [13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
   [13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
   [14C][18O]2(g)  -21.67    -23.17   -1.50  [14C][18O]2
-  [14C]H4(g)      -29.11    -31.97   -2.86  [14C]H4
+  [14C]H4(g)      -28.83    -31.69   -2.86  [14C]H4
   [14C]O2(g)      -16.30    -17.77   -1.47  [14C]O2
   [14C]O[18O](g)  -18.68    -20.47   -1.79  [14C]O[18O]
-  [18O]2(g)       -69.90    -72.19   -2.29  [18O]2
+  [18O]2(g)       -70.04    -72.33   -2.29  [18O]2
   C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
   Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
   Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
@@ -21703,14 +21693,14 @@ O(0)          0.000e+00
   CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
   CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
   Calcite          -0.01     -8.49   -8.48  CaCO3
-  CH4(g)          -14.34    -17.20   -2.86  CH4
+  CH4(g)          -14.06    -16.92   -2.86  CH4
   CO2(g)           -1.53     -3.00   -1.47  CO2
   CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-  H2(g)            -9.65    -12.80   -3.15  H2
+  H2(g)            -9.58    -12.73   -3.15  H2
   H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
   H2O(g)           -1.51     -0.00    1.51  H2O
-  O2(g)           -63.90    -66.79   -2.89  O2
-  O[18O](g)       -66.60    -69.49   -2.89  O[18O]
+  O2(g)           -64.03    -66.93   -2.89  O2
+  O[18O](g)       -66.73    -69.63   -2.89  O[18O]
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -21819,14 +21809,14 @@ Calcite                                     5.00e-04
 Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
 Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
 Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1    -5.218e-12             0
+Alpha 18O HCO3-/H2O(l)                            1             0             0
 Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
 Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1   -1.5583e-09             0
+Alpha 18O CO3-2/H2O(l)                            1   -1.6311e-09             0
 Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
 Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
-Alpha 13C CH4(aq)/CO2(aq)                         1     5.107e-12             0
-Alpha 14C CH4(aq)/CO2(aq)                         1    1.3323e-11             0
+Alpha 13C CH4(aq)/CO2(aq)                         1    3.3307e-12             0
+Alpha 14C CH4(aq)/CO2(aq)                         1    -9.992e-13             0
 Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
 Alpha 13C Calcite/CO2(aq)                    1.0107        10.641        10.641
 Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
@@ -21844,16 +21834,16 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.989      Charge balance
-                                       pe  =  -2.173      Adjusted to redox equilibrium
+                                       pe  =  -2.197      Adjusted to redox equilibrium
                         Activity of water  =   0.998
                  Ionic strength (mol/kgw)  =   7.138e-03
                        Mass of water (kg)  =   9.971e-01
                  Total alkalinity (eq/kg)  =   4.902e-03
                        Total CO2 (mol/kg)  =   5.840e-03
                          Temperature (°C)  =  25.00
-                  Electrical balance (eq)  =   5.835e-13
+                  Electrical balance (eq)  =   6.467e-13
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
-                               Iterations  =  76
+                               Iterations  = 126 (227 overall)
                                   Total H  = 1.110126e+02
                                   Total O  = 5.540996e+01
 
@@ -21865,8 +21855,8 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
    H3O+            1.111e-07   1.027e-07    -6.954    -6.989    -0.034      0.00
    OH-             1.063e-07   9.713e-08    -6.973    -7.013    -0.039     (0)  
    H2O             5.556e+01   9.980e-01     1.745    -0.001     0.000     18.07
-C(-4)         7.435e-18
-   CH4             7.435e-18   7.447e-18   -17.129   -17.128     0.001     (0)  
+C(-4)         1.153e-17
+   CH4             1.153e-17   1.155e-17   -16.938   -16.937     0.001     (0)  
 C(4)          5.840e-03
    HCO3-           4.703e-03   4.303e-03    -2.328    -2.366    -0.039     (0)  
    CO2             9.958e-04   9.974e-04    -3.002    -3.001     0.001     (0)  
@@ -21895,13 +21885,13 @@ Ca            2.451e-03
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    Ca[13C]O3       6.097e-08   6.107e-08    -7.215    -7.214     0.001     (0)  
    CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-H(0)          3.316e-13
-   H2              1.658e-13   1.661e-13   -12.780   -12.780     0.001     (0)  
+H(0)          3.700e-13
+   H2              1.850e-13   1.853e-13   -12.733   -12.732     0.001     (0)  
 O(0)          0.000e+00
-   O2              0.000e+00   0.000e+00   -66.823   -66.822     0.001     (0)  
-   O[18O]          0.000e+00   0.000e+00   -69.222   -69.221     0.001     (0)  
-[13C](-4)     8.241e-20
-   [13C]H4         8.241e-20   8.255e-20   -19.084   -19.083     0.001     (0)  
+   O2              0.000e+00   0.000e+00   -66.918   -66.918     0.001     (0)  
+   O[18O]          0.000e+00   0.000e+00   -69.317   -69.317     0.001     (0)  
+[13C](-4)     1.278e-19
+   [13C]H4         1.278e-19   1.280e-19   -18.893   -18.893     0.001     (0)  
 [13C](4)      6.520e-05
    H[13C]O3-       5.259e-05   4.811e-05    -4.279    -4.318    -0.039     (0)  
    [13C]O2         1.104e-05   1.106e-05    -4.957    -4.956     0.001     (0)  
@@ -21920,8 +21910,8 @@ O(0)          0.000e+00
    H[13C][18O]2O-   2.093e-10   1.915e-10    -9.679    -9.718    -0.039     (0)  
    H[13C]O[18O]2-   2.093e-10   1.915e-10    -9.679    -9.718    -0.039     (0)  
    [13C]O2[18O]-2   1.872e-10   1.311e-10    -9.728    -9.882    -0.155     (0)  
-[14C](-4)     1.165e-32
-   [14C]H4         1.165e-32   1.167e-32   -31.934   -31.933     0.001     (0)  
+[14C](-4)     1.807e-32
+   [14C]H4         1.807e-32   1.810e-32   -31.743   -31.742     0.001     (0)  
 [14C](4)      9.283e-18
    H[14C]O3-       7.499e-18   6.860e-18   -17.125   -17.164    -0.039     (0)  
    [14C]O2         1.560e-18   1.563e-18   -17.807   -17.806     0.001     (0)  
@@ -21950,22 +21940,22 @@ O(0)          0.000e+00
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
 [18O](0)      0.000e+00
-   O[18O]          0.000e+00   0.000e+00   -69.222   -69.221     0.001     (0)  
-   [18O]2          0.000e+00   0.000e+00   -72.223   -72.222     0.001     (0)  
+   O[18O]          0.000e+00   0.000e+00   -69.317   -69.317     0.001     (0)  
+   [18O]2          0.000e+00   0.000e+00   -72.318   -72.318     0.001     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
   [13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
-  [13C]H4(g)      -16.22    -19.08   -2.86  [13C]H4
+  [13C]H4(g)      -16.03    -18.89   -2.86  [13C]H4
   [13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
   [13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
   [14C][18O]2(g)  -21.70    -23.21   -1.50  [14C][18O]2
-  [14C]H4(g)      -29.07    -31.93   -2.86  [14C]H4
+  [14C]H4(g)      -28.88    -31.74   -2.86  [14C]H4
   [14C]O2(g)      -16.34    -17.81   -1.47  [14C]O2
   [14C]O[18O](g)  -18.72    -20.51   -1.79  [14C]O[18O]
-  [18O]2(g)       -69.93    -72.22   -2.29  [18O]2
+  [18O]2(g)       -70.03    -72.32   -2.29  [18O]2
   C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
   Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
   Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
@@ -21979,14 +21969,14 @@ O(0)          0.000e+00
   CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
   CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
   Calcite          -0.01     -8.49   -8.48  CaCO3
-  CH4(g)          -14.27    -17.13   -2.86  CH4
+  CH4(g)          -14.08    -16.94   -2.86  CH4
   CO2(g)           -1.53     -3.00   -1.47  CO2
   CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-  H2(g)            -9.63    -12.78   -3.15  H2
+  H2(g)            -9.58    -12.73   -3.15  H2
   H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
   H2O(g)           -1.51     -0.00    1.51  H2O
-  O2(g)           -63.93    -66.82   -2.89  O2
-  O[18O](g)       -66.63    -69.52   -2.89  O[18O]
+  O2(g)           -64.03    -66.92   -2.89  O2
+  O[18O](g)       -66.73    -69.62   -2.89  O[18O]
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -22095,14 +22085,14 @@ Calcite                                     5.00e-04
 Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
 Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
 Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1   -7.2164e-12             0
+Alpha 18O HCO3-/H2O(l)                            1   -2.4425e-12             0
 Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
 Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1   -1.6543e-09             0
+Alpha 18O CO3-2/H2O(l)                            1   -1.5904e-09             0
 Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
 Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
-Alpha 13C CH4(aq)/CO2(aq)                         1    1.5543e-12             0
-Alpha 14C CH4(aq)/CO2(aq)                         1    3.7748e-12             0
+Alpha 13C CH4(aq)/CO2(aq)                         1    1.3323e-12             0
+Alpha 14C CH4(aq)/CO2(aq)                         1    8.8818e-13             0
 Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
 Alpha 13C Calcite/CO2(aq)                    1.0107        10.641        10.641
 Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
@@ -22120,16 +22110,16 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.989      Charge balance
-                                       pe  =  -2.141      Adjusted to redox equilibrium
+                                       pe  =  -2.158      Adjusted to redox equilibrium
                         Activity of water  =   0.998
                  Ionic strength (mol/kgw)  =   7.138e-03
                        Mass of water (kg)  =   9.971e-01
                  Total alkalinity (eq/kg)  =   4.902e-03
                        Total CO2 (mol/kg)  =   5.840e-03
                          Temperature (°C)  =  25.00
-                  Electrical balance (eq)  =   5.834e-13
+                  Electrical balance (eq)  =   6.467e-13
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
-                               Iterations  = 125 (226 overall)
+                               Iterations  = 103 (204 overall)
                                   Total H  = 1.110126e+02
                                   Total O  = 5.540996e+01
 
@@ -22141,8 +22131,8 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
    H3O+            1.111e-07   1.027e-07    -6.954    -6.989    -0.034      0.00
    OH-             1.063e-07   9.713e-08    -6.973    -7.013    -0.039     (0)  
    H2O             5.556e+01   9.980e-01     1.745    -0.001     0.000     18.07
-C(-4)         4.115e-18
-   CH4             4.115e-18   4.122e-18   -17.386   -17.385     0.001     (0)  
+C(-4)         5.683e-18
+   CH4             5.683e-18   5.692e-18   -17.245   -17.245     0.001     (0)  
 C(4)          5.840e-03
    HCO3-           4.703e-03   4.303e-03    -2.328    -2.366    -0.039     (0)  
    CO2             9.958e-04   9.974e-04    -3.002    -3.001     0.001     (0)  
@@ -22171,13 +22161,13 @@ Ca            2.451e-03
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    Ca[13C]O3       6.097e-08   6.107e-08    -7.215    -7.214     0.001     (0)  
    CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-H(0)          2.860e-13
-   H2              1.430e-13   1.432e-13   -12.845   -12.844     0.001     (0)  
+H(0)          3.100e-13
+   H2              1.550e-13   1.553e-13   -12.810   -12.809     0.001     (0)  
 O(0)          0.000e+00
-   O2              0.000e+00   0.000e+00   -66.695   -66.694     0.001     (0)  
-   O[18O]          0.000e+00   0.000e+00   -69.094   -69.093     0.001     (0)  
-[13C](-4)     4.561e-20
-   [13C]H4         4.561e-20   4.569e-20   -19.341   -19.340     0.001     (0)  
+   O2              0.000e+00   0.000e+00   -66.765   -66.764     0.001     (0)  
+   O[18O]          0.000e+00   0.000e+00   -69.164   -69.163     0.001     (0)  
+[13C](-4)     6.299e-20
+   [13C]H4         6.299e-20   6.310e-20   -19.201   -19.200     0.001     (0)  
 [13C](4)      6.520e-05
    H[13C]O3-       5.259e-05   4.811e-05    -4.279    -4.318    -0.039     (0)  
    [13C]O2         1.104e-05   1.106e-05    -4.957    -4.956     0.001     (0)  
@@ -22196,8 +22186,8 @@ O(0)          0.000e+00
    H[13C][18O]2O-   2.093e-10   1.915e-10    -9.679    -9.718    -0.039     (0)  
    H[13C]O[18O]2-   2.093e-10   1.915e-10    -9.679    -9.718    -0.039     (0)  
    [13C]O2[18O]-2   1.872e-10   1.311e-10    -9.728    -9.882    -0.155     (0)  
-[14C](-4)     5.940e-33
-   [14C]H4         5.940e-33   5.950e-33   -32.226   -32.225     0.001     (0)  
+[14C](-4)     8.203e-33
+   [14C]H4         8.203e-33   8.217e-33   -32.086   -32.085     0.001     (0)  
 [14C](4)      8.552e-18
    H[14C]O3-       6.908e-18   6.320e-18   -17.161   -17.199    -0.039     (0)  
    [14C]O2         1.437e-18   1.440e-18   -17.842   -17.842     0.001     (0)  
@@ -22226,22 +22216,22 @@ O(0)          0.000e+00
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
 [18O](0)      0.000e+00
-   O[18O]          0.000e+00   0.000e+00   -69.094   -69.093     0.001     (0)  
-   [18O]2          0.000e+00   0.000e+00   -72.095   -72.094     0.001     (0)  
+   O[18O]          0.000e+00   0.000e+00   -69.164   -69.163     0.001     (0)  
+   [18O]2          0.000e+00   0.000e+00   -72.165   -72.164     0.001     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
   [13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
-  [13C]H4(g)      -16.48    -19.34   -2.86  [13C]H4
+  [13C]H4(g)      -16.34    -19.20   -2.86  [13C]H4
   [13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
   [13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
   [14C][18O]2(g)  -21.74    -23.24   -1.50  [14C][18O]2
-  [14C]H4(g)      -29.37    -32.23   -2.86  [14C]H4
+  [14C]H4(g)      -29.23    -32.09   -2.86  [14C]H4
   [14C]O2(g)      -16.37    -17.84   -1.47  [14C]O2
   [14C]O[18O](g)  -18.75    -20.54   -1.79  [14C]O[18O]
-  [18O]2(g)       -69.80    -72.09   -2.29  [18O]2
+  [18O]2(g)       -69.87    -72.16   -2.29  [18O]2
   C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
   Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
   Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
@@ -22255,14 +22245,14 @@ O(0)          0.000e+00
   CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
   CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
   Calcite          -0.01     -8.49   -8.48  CaCO3
-  CH4(g)          -14.52    -17.38   -2.86  CH4
+  CH4(g)          -14.38    -17.24   -2.86  CH4
   CO2(g)           -1.53     -3.00   -1.47  CO2
   CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-  H2(g)            -9.69    -12.84   -3.15  H2
+  H2(g)            -9.66    -12.81   -3.15  H2
   H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
   H2O(g)           -1.51     -0.00    1.51  H2O
-  O2(g)           -63.80    -66.69   -2.89  O2
-  O[18O](g)       -66.50    -69.39   -2.89  O[18O]
+  O2(g)           -63.87    -66.76   -2.89  O2
+  O[18O](g)       -66.57    -69.46   -2.89  O[18O]
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -22371,14 +22361,14 @@ Calcite                                     5.00e-04
 Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
 Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
 Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1   -2.2204e-13             0
+Alpha 18O HCO3-/H2O(l)                            1   -6.5503e-12             0
 Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
 Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1   -1.6886e-09             0
+Alpha 18O CO3-2/H2O(l)                            1   -1.8289e-09             0
 Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
 Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
-Alpha 13C CH4(aq)/CO2(aq)                         1    7.1054e-12             0
-Alpha 14C CH4(aq)/CO2(aq)                         1   -2.1538e-11             0
+Alpha 13C CH4(aq)/CO2(aq)                         1   -6.5503e-12             0
+Alpha 14C CH4(aq)/CO2(aq)                         1    3.1086e-12             0
 Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
 Alpha 13C Calcite/CO2(aq)                    1.0107        10.641        10.641
 Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
@@ -22396,16 +22386,16 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.989      Charge balance
-                                       pe  =  -2.093      Adjusted to redox equilibrium
+                                       pe  =  -2.115      Adjusted to redox equilibrium
                         Activity of water  =   0.998
                  Ionic strength (mol/kgw)  =   7.138e-03
                        Mass of water (kg)  =   9.971e-01
                  Total alkalinity (eq/kg)  =   4.902e-03
                        Total CO2 (mol/kg)  =   5.840e-03
                          Temperature (°C)  =  25.00
-                  Electrical balance (eq)  =   5.834e-13
+                  Electrical balance (eq)  =   6.467e-13
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
-                               Iterations  = 100
+                               Iterations  =  98
                                   Total H  = 1.110126e+02
                                   Total O  = 5.540996e+01
 
@@ -22417,8 +22407,8 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
    H3O+            1.111e-07   1.027e-07    -6.954    -6.989    -0.034      0.00
    OH-             1.063e-07   9.713e-08    -6.973    -7.013    -0.039     (0)  
    H2O             5.556e+01   9.980e-01     1.745    -0.001     0.000     18.07
-C(-4)         1.714e-18
-   CH4             1.714e-18   1.717e-18   -17.766   -17.765     0.001     (0)  
+C(-4)         2.557e-18
+   CH4             2.557e-18   2.561e-18   -17.592   -17.592     0.001     (0)  
 C(4)          5.840e-03
    HCO3-           4.703e-03   4.303e-03    -2.328    -2.366    -0.039     (0)  
    CO2             9.958e-04   9.974e-04    -3.002    -3.001     0.001     (0)  
@@ -22447,13 +22437,13 @@ Ca            2.451e-03
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    Ca[13C]O3       6.097e-08   6.107e-08    -7.215    -7.214     0.001     (0)  
    CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-H(0)          2.298e-13
-   H2              1.149e-13   1.151e-13   -12.940   -12.939     0.001     (0)  
+H(0)          2.539e-13
+   H2              1.270e-13   1.272e-13   -12.896   -12.896     0.001     (0)  
 O(0)          0.000e+00
-   O2              0.000e+00   0.000e+00   -66.504   -66.504     0.001     (0)  
-   O[18O]          0.000e+00   0.000e+00   -68.903   -68.903     0.001     (0)  
-[13C](-4)     1.900e-20
-   [13C]H4         1.900e-20   1.903e-20   -19.721   -19.721     0.001     (0)  
+   O2              0.000e+00   0.000e+00   -66.591   -66.591     0.001     (0)  
+   O[18O]          0.000e+00   0.000e+00   -68.990   -68.989     0.001     (0)  
+[13C](-4)     2.834e-20
+   [13C]H4         2.834e-20   2.839e-20   -19.548   -19.547     0.001     (0)  
 [13C](4)      6.520e-05
    H[13C]O3-       5.259e-05   4.811e-05    -4.279    -4.318    -0.039     (0)  
    [13C]O2         1.104e-05   1.106e-05    -4.957    -4.956     0.001     (0)  
@@ -22472,8 +22462,8 @@ O(0)          0.000e+00
    H[13C][18O]2O-   2.093e-10   1.915e-10    -9.679    -9.718    -0.039     (0)  
    H[13C]O[18O]2-   2.093e-10   1.915e-10    -9.679    -9.718    -0.039     (0)  
    [13C]O2[18O]-2   1.872e-10   1.311e-10    -9.728    -9.882    -0.155     (0)  
-[14C](-4)     2.279e-33
-   [14C]H4         2.279e-33   2.283e-33   -32.642   -32.641     0.001     (0)  
+[14C](-4)     3.400e-33
+   [14C]H4         3.400e-33   3.406e-33   -32.469   -32.468     0.001     (0)  
 [14C](4)      7.878e-18
    H[14C]O3-       6.364e-18   5.822e-18   -17.196   -17.235    -0.039     (0)  
    [14C]O2         1.324e-18   1.326e-18   -17.878   -17.877     0.001     (0)  
@@ -22502,22 +22492,22 @@ O(0)          0.000e+00
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
 [18O](0)      0.000e+00
-   O[18O]          0.000e+00   0.000e+00   -68.903   -68.903     0.001     (0)  
-   [18O]2          0.000e+00   0.000e+00   -71.904   -71.904     0.001     (0)  
+   O[18O]          0.000e+00   0.000e+00   -68.990   -68.989     0.001     (0)  
+   [18O]2          0.000e+00   0.000e+00   -71.991   -71.991     0.001     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
   [13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
-  [13C]H4(g)      -16.86    -19.72   -2.86  [13C]H4
+  [13C]H4(g)      -16.69    -19.55   -2.86  [13C]H4
   [13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
   [13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
   [14C][18O]2(g)  -21.77    -23.28   -1.50  [14C][18O]2
-  [14C]H4(g)      -29.78    -32.64   -2.86  [14C]H4
+  [14C]H4(g)      -29.61    -32.47   -2.86  [14C]H4
   [14C]O2(g)      -16.41    -17.88   -1.47  [14C]O2
   [14C]O[18O](g)  -18.79    -20.58   -1.79  [14C]O[18O]
-  [18O]2(g)       -69.61    -71.90   -2.29  [18O]2
+  [18O]2(g)       -69.70    -71.99   -2.29  [18O]2
   C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
   Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
   Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
@@ -22531,14 +22521,14 @@ O(0)          0.000e+00
   CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
   CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
   Calcite          -0.01     -8.49   -8.48  CaCO3
-  CH4(g)          -14.91    -17.77   -2.86  CH4
+  CH4(g)          -14.73    -17.59   -2.86  CH4
   CO2(g)           -1.53     -3.00   -1.47  CO2
   CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-  H2(g)            -9.79    -12.94   -3.15  H2
+  H2(g)            -9.75    -12.90   -3.15  H2
   H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
   H2O(g)           -1.51     -0.00    1.51  H2O
-  O2(g)           -63.61    -66.50   -2.89  O2
-  O[18O](g)       -66.31    -69.20   -2.89  O[18O]
+  O2(g)           -63.70    -66.59   -2.89  O2
+  O[18O](g)       -66.40    -69.29   -2.89  O[18O]
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -22647,14 +22637,14 @@ Calcite                                     5.00e-04
 Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
 Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
 Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1   -4.1078e-12             0
+Alpha 18O HCO3-/H2O(l)                            1   -1.9984e-12             0
 Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
 Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1   -1.6507e-09             0
+Alpha 18O CO3-2/H2O(l)                            1   -1.6557e-09             0
 Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
 Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
-Alpha 13C CH4(aq)/CO2(aq)                         1    1.6209e-11             0
-Alpha 14C CH4(aq)/CO2(aq)                         1   -6.3283e-12             0
+Alpha 13C CH4(aq)/CO2(aq)                         1    5.9952e-12             0
+Alpha 14C CH4(aq)/CO2(aq)                         1    8.4377e-12             0
 Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
 Alpha 13C Calcite/CO2(aq)                    1.0107        10.641        10.641
 Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
@@ -22672,16 +22662,16 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.989      Charge balance
-                                       pe  =  -2.101      Adjusted to redox equilibrium
+                                       pe  =  -2.110      Adjusted to redox equilibrium
                         Activity of water  =   0.998
                  Ionic strength (mol/kgw)  =   7.138e-03
                        Mass of water (kg)  =   9.971e-01
                  Total alkalinity (eq/kg)  =   4.902e-03
                        Total CO2 (mol/kg)  =   5.840e-03
                          Temperature (°C)  =  25.00
-                  Electrical balance (eq)  =   5.834e-13
+                  Electrical balance (eq)  =   6.467e-13
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
-                               Iterations  =  80
+                               Iterations  = 161 (262 overall)
                                   Total H  = 1.110126e+02
                                   Total O  = 5.540996e+01
 
@@ -22693,8 +22683,8 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
    H3O+            1.111e-07   1.027e-07    -6.954    -6.989    -0.034      0.00
    OH-             1.063e-07   9.713e-08    -6.973    -7.013    -0.039     (0)  
    H2O             5.556e+01   9.980e-01     1.745    -0.001     0.000     18.07
-C(-4)         1.972e-18
-   CH4             1.972e-18   1.975e-18   -17.705   -17.704     0.001     (0)  
+C(-4)         2.331e-18
+   CH4             2.331e-18   2.335e-18   -17.632   -17.632     0.001     (0)  
 C(4)          5.840e-03
    HCO3-           4.703e-03   4.303e-03    -2.328    -2.366    -0.039     (0)  
    CO2             9.958e-04   9.974e-04    -3.002    -3.001     0.001     (0)  
@@ -22723,13 +22713,13 @@ Ca            2.451e-03
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    Ca[13C]O3       6.097e-08   6.107e-08    -7.215    -7.214     0.001     (0)  
    CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-H(0)          2.379e-13
-   H2              1.190e-13   1.192e-13   -12.925   -12.924     0.001     (0)  
+H(0)          2.481e-13
+   H2              1.241e-13   1.243e-13   -12.906   -12.906     0.001     (0)  
 O(0)          0.000e+00
-   O2              0.000e+00   0.000e+00   -66.535   -66.534     0.001     (0)  
-   O[18O]          0.000e+00   0.000e+00   -68.934   -68.933     0.001     (0)  
-[13C](-4)     2.185e-20
-   [13C]H4         2.185e-20   2.189e-20   -19.660   -19.660     0.001     (0)  
+   O2              0.000e+00   0.000e+00   -66.571   -66.570     0.001     (0)  
+   O[18O]          0.000e+00   0.000e+00   -68.970   -68.969     0.001     (0)  
+[13C](-4)     2.584e-20
+   [13C]H4         2.584e-20   2.588e-20   -19.588   -19.587     0.001     (0)  
 [13C](4)      6.520e-05
    H[13C]O3-       5.259e-05   4.811e-05    -4.279    -4.318    -0.039     (0)  
    [13C]O2         1.104e-05   1.106e-05    -4.957    -4.956     0.001     (0)  
@@ -22748,8 +22738,8 @@ O(0)          0.000e+00
    H[13C][18O]2O-   2.093e-10   1.915e-10    -9.679    -9.718    -0.039     (0)  
    H[13C]O[18O]2-   2.093e-10   1.915e-10    -9.679    -9.718    -0.039     (0)  
    [13C]O2[18O]-2   1.872e-10   1.311e-10    -9.728    -9.882    -0.155     (0)  
-[14C](-4)     2.415e-33
-   [14C]H4         2.415e-33   2.419e-33   -32.617   -32.616     0.001     (0)  
+[14C](-4)     2.855e-33
+   [14C]H4         2.855e-33   2.860e-33   -32.544   -32.544     0.001     (0)  
 [14C](4)      7.257e-18
    H[14C]O3-       5.862e-18   5.363e-18   -17.232   -17.271    -0.039     (0)  
    [14C]O2         1.220e-18   1.222e-18   -17.914   -17.913     0.001     (0)  
@@ -22778,22 +22768,22 @@ O(0)          0.000e+00
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
 [18O](0)      0.000e+00
-   O[18O]          0.000e+00   0.000e+00   -68.934   -68.933     0.001     (0)  
-   [18O]2          0.000e+00   0.000e+00   -71.935   -71.934     0.001     (0)  
+   O[18O]          0.000e+00   0.000e+00   -68.970   -68.969     0.001     (0)  
+   [18O]2          0.000e+00   0.000e+00   -71.971   -71.970     0.001     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
   [13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
-  [13C]H4(g)      -16.80    -19.66   -2.86  [13C]H4
+  [13C]H4(g)      -16.73    -19.59   -2.86  [13C]H4
   [13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
   [13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
   [14C][18O]2(g)  -21.81    -23.31   -1.50  [14C][18O]2
-  [14C]H4(g)      -29.76    -32.62   -2.86  [14C]H4
+  [14C]H4(g)      -29.68    -32.54   -2.86  [14C]H4
   [14C]O2(g)      -16.44    -17.91   -1.47  [14C]O2
   [14C]O[18O](g)  -18.83    -20.61   -1.79  [14C]O[18O]
-  [18O]2(g)       -69.64    -71.93   -2.29  [18O]2
+  [18O]2(g)       -69.68    -71.97   -2.29  [18O]2
   C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
   Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
   Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
@@ -22807,14 +22797,14 @@ O(0)          0.000e+00
   CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
   CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
   Calcite          -0.01     -8.49   -8.48  CaCO3
-  CH4(g)          -14.84    -17.70   -2.86  CH4
+  CH4(g)          -14.77    -17.63   -2.86  CH4
   CO2(g)           -1.53     -3.00   -1.47  CO2
   CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-  H2(g)            -9.77    -12.92   -3.15  H2
+  H2(g)            -9.76    -12.91   -3.15  H2
   H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
   H2O(g)           -1.51     -0.00    1.51  H2O
-  O2(g)           -63.64    -66.53   -2.89  O2
-  O[18O](g)       -66.34    -69.23   -2.89  O[18O]
+  O2(g)           -63.68    -66.57   -2.89  O2
+  O[18O](g)       -66.38    -69.27   -2.89  O[18O]
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -22923,14 +22913,14 @@ Calcite                                     5.00e-04
 Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
 Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
 Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1   -2.9976e-12             0
+Alpha 18O HCO3-/H2O(l)                            1   -4.5519e-12             0
 Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
 Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1   -1.6666e-09             0
+Alpha 18O CO3-2/H2O(l)                            1   -1.6737e-09             0
 Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
 Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
-Alpha 13C CH4(aq)/CO2(aq)                         1    1.2212e-11             0
-Alpha 14C CH4(aq)/CO2(aq)                         1     1.199e-11             0
+Alpha 13C CH4(aq)/CO2(aq)                         1   -1.1102e-11             0
+Alpha 14C CH4(aq)/CO2(aq)                         1    -9.992e-13             0
 Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
 Alpha 13C Calcite/CO2(aq)                    1.0107        10.641        10.641
 Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
@@ -22948,16 +22938,16 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.989      Charge balance
-                                       pe  =  -2.117      Adjusted to redox equilibrium
+                                       pe  =  -2.100      Adjusted to redox equilibrium
                         Activity of water  =   0.998
                  Ionic strength (mol/kgw)  =   7.138e-03
                        Mass of water (kg)  =   9.971e-01
                  Total alkalinity (eq/kg)  =   4.902e-03
                        Total CO2 (mol/kg)  =   5.840e-03
                          Temperature (°C)  =  25.00
-                  Electrical balance (eq)  =   5.834e-13
+                  Electrical balance (eq)  =   6.467e-13
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
-                               Iterations  =  84
+                               Iterations  = 117 (218 overall)
                                   Total H  = 1.110126e+02
                                   Total O  = 5.540996e+01
 
@@ -22969,8 +22959,8 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
    H3O+            1.111e-07   1.027e-07    -6.954    -6.989    -0.034      0.00
    OH-             1.063e-07   9.713e-08    -6.973    -7.013    -0.039     (0)  
    H2O             5.556e+01   9.980e-01     1.745    -0.001     0.000     18.07
-C(-4)         2.636e-18
-   CH4             2.636e-18   2.640e-18   -17.579   -17.578     0.001     (0)  
+C(-4)         1.940e-18
+   CH4             1.940e-18   1.943e-18   -17.712   -17.712     0.001     (0)  
 C(4)          5.840e-03
    HCO3-           4.703e-03   4.303e-03    -2.328    -2.366    -0.039     (0)  
    CO2             9.958e-04   9.974e-04    -3.002    -3.001     0.001     (0)  
@@ -22999,13 +22989,13 @@ Ca            2.451e-03
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    Ca[13C]O3       6.097e-08   6.107e-08    -7.215    -7.214     0.001     (0)  
    CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-H(0)          2.559e-13
-   H2              1.279e-13   1.281e-13   -12.893   -12.892     0.001     (0)  
+H(0)          2.370e-13
+   H2              1.185e-13   1.187e-13   -12.926   -12.926     0.001     (0)  
 O(0)          0.000e+00
-   O2              0.000e+00   0.000e+00   -66.598   -66.597     0.001     (0)  
-   O[18O]          0.000e+00   0.000e+00   -68.997   -68.996     0.001     (0)  
-[13C](-4)     2.922e-20
-   [13C]H4         2.922e-20   2.927e-20   -19.534   -19.534     0.001     (0)  
+   O2              0.000e+00   0.000e+00   -66.531   -66.531     0.001     (0)  
+   O[18O]          0.000e+00   0.000e+00   -68.930   -68.930     0.001     (0)  
+[13C](-4)     2.150e-20
+   [13C]H4         2.150e-20   2.154e-20   -19.668   -19.667     0.001     (0)  
 [13C](4)      6.520e-05
    H[13C]O3-       5.259e-05   4.811e-05    -4.279    -4.318    -0.039     (0)  
    [13C]O2         1.104e-05   1.106e-05    -4.957    -4.956     0.001     (0)  
@@ -23024,8 +23014,8 @@ O(0)          0.000e+00
    H[13C][18O]2O-   2.093e-10   1.915e-10    -9.679    -9.718    -0.039     (0)  
    H[13C]O[18O]2-   2.093e-10   1.915e-10    -9.679    -9.718    -0.039     (0)  
    [13C]O2[18O]-2   1.872e-10   1.311e-10    -9.728    -9.882    -0.155     (0)  
-[14C](-4)     2.975e-33
-   [14C]H4         2.975e-33   2.980e-33   -32.527   -32.526     0.001     (0)  
+[14C](-4)     2.189e-33
+   [14C]H4         2.189e-33   2.193e-33   -32.660   -32.659     0.001     (0)  
 [14C](4)      6.686e-18
    H[14C]O3-       5.401e-18   4.941e-18   -17.268   -17.306    -0.039     (0)  
    [14C]O2         1.124e-18   1.126e-18   -17.949   -17.949     0.001     (0)  
@@ -23054,22 +23044,22 @@ O(0)          0.000e+00
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
 [18O](0)      0.000e+00
-   O[18O]          0.000e+00   0.000e+00   -68.997   -68.996     0.001     (0)  
-   [18O]2          0.000e+00   0.000e+00   -71.998   -71.997     0.001     (0)  
+   O[18O]          0.000e+00   0.000e+00   -68.930   -68.930     0.001     (0)  
+   [18O]2          0.000e+00   0.000e+00   -71.931   -71.931     0.001     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
   [13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
-  [13C]H4(g)      -16.67    -19.53   -2.86  [13C]H4
+  [13C]H4(g)      -16.81    -19.67   -2.86  [13C]H4
   [13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
   [13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
   [14C][18O]2(g)  -21.85    -23.35   -1.50  [14C][18O]2
-  [14C]H4(g)      -29.67    -32.53   -2.86  [14C]H4
+  [14C]H4(g)      -29.80    -32.66   -2.86  [14C]H4
   [14C]O2(g)      -16.48    -17.95   -1.47  [14C]O2
   [14C]O[18O](g)  -18.86    -20.65   -1.79  [14C]O[18O]
-  [18O]2(g)       -69.71    -72.00   -2.29  [18O]2
+  [18O]2(g)       -69.64    -71.93   -2.29  [18O]2
   C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
   Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
   Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
@@ -23083,14 +23073,14 @@ O(0)          0.000e+00
   CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
   CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
   Calcite          -0.01     -8.49   -8.48  CaCO3
-  CH4(g)          -14.72    -17.58   -2.86  CH4
+  CH4(g)          -14.85    -17.71   -2.86  CH4
   CO2(g)           -1.53     -3.00   -1.47  CO2
   CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-  H2(g)            -9.74    -12.89   -3.15  H2
+  H2(g)            -9.78    -12.93   -3.15  H2
   H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
   H2O(g)           -1.51     -0.00    1.51  H2O
-  O2(g)           -63.70    -66.60   -2.89  O2
-  O[18O](g)       -66.40    -69.30   -2.89  O[18O]
+  O2(g)           -63.64    -66.53   -2.89  O2
+  O[18O](g)       -66.34    -69.23   -2.89  O[18O]
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -23199,14 +23189,14 @@ Calcite                                     5.00e-04
 Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
 Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
 Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1    -5.218e-12             0
+Alpha 18O HCO3-/H2O(l)                            1   -2.9976e-12             0
 Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
 Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1    -1.585e-09             0
+Alpha 18O CO3-2/H2O(l)                            1   -1.6668e-09             0
 Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
 Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
-Alpha 13C CH4(aq)/CO2(aq)                         1   -5.3291e-12             0
-Alpha 14C CH4(aq)/CO2(aq)                         1    3.1086e-12             0
+Alpha 13C CH4(aq)/CO2(aq)                         1   -9.1038e-12             0
+Alpha 14C CH4(aq)/CO2(aq)                         1   -2.1427e-11             0
 Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
 Alpha 13C Calcite/CO2(aq)                    1.0107        10.641        10.641
 Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
@@ -23224,16 +23214,16 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.989      Charge balance
-                                       pe  =  -2.079      Adjusted to redox equilibrium
+                                       pe  =  -2.058      Adjusted to redox equilibrium
                         Activity of water  =   0.998
                  Ionic strength (mol/kgw)  =   7.138e-03
                        Mass of water (kg)  =   9.971e-01
                  Total alkalinity (eq/kg)  =   4.902e-03
                        Total CO2 (mol/kg)  =   5.840e-03
                          Temperature (°C)  =  25.00
-                  Electrical balance (eq)  =   5.834e-13
+                  Electrical balance (eq)  =   6.467e-13
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
-                               Iterations  =  61
+                               Iterations  = 137 (238 overall)
                                   Total H  = 1.110126e+02
                                   Total O  = 5.540996e+01
 
@@ -23245,8 +23235,8 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
    H3O+            1.111e-07   1.027e-07    -6.954    -6.989    -0.034      0.00
    OH-             1.063e-07   9.713e-08    -6.973    -7.013    -0.039     (0)  
    H2O             5.556e+01   9.980e-01     1.745    -0.001     0.000     18.07
-C(-4)         1.314e-18
-   CH4             1.314e-18   1.316e-18   -17.881   -17.881     0.001     (0)  
+C(-4)         9.028e-19
+   CH4             9.028e-19   9.043e-19   -18.044   -18.044     0.001     (0)  
 C(4)          5.840e-03
    HCO3-           4.703e-03   4.303e-03    -2.328    -2.366    -0.039     (0)  
    CO2             9.958e-04   9.974e-04    -3.002    -3.001     0.001     (0)  
@@ -23275,13 +23265,13 @@ Ca            2.451e-03
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    Ca[13C]O3       6.097e-08   6.107e-08    -7.215    -7.214     0.001     (0)  
    CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-H(0)          2.150e-13
-   H2              1.075e-13   1.077e-13   -12.969   -12.968     0.001     (0)  
+H(0)          1.957e-13
+   H2              9.787e-14   9.803e-14   -13.009   -13.009     0.001     (0)  
 O(0)          0.000e+00
-   O2              0.000e+00   0.000e+00   -66.447   -66.446     0.001     (0)  
-   O[18O]          0.000e+00   0.000e+00   -68.846   -68.845     0.001     (0)  
-[13C](-4)     1.457e-20
-   [13C]H4         1.457e-20   1.459e-20   -19.837   -19.836     0.001     (0)  
+   O2              0.000e+00   0.000e+00   -66.365   -66.364     0.001     (0)  
+   O[18O]          0.000e+00   0.000e+00   -68.764   -68.763     0.001     (0)  
+[13C](-4)     1.001e-20
+   [13C]H4         1.001e-20   1.002e-20   -20.000   -19.999     0.001     (0)  
 [13C](4)      6.520e-05
    H[13C]O3-       5.259e-05   4.811e-05    -4.279    -4.318    -0.039     (0)  
    [13C]O2         1.104e-05   1.106e-05    -4.957    -4.956     0.001     (0)  
@@ -23300,8 +23290,8 @@ O(0)          0.000e+00
    H[13C][18O]2O-   2.093e-10   1.915e-10    -9.679    -9.718    -0.039     (0)  
    H[13C]O[18O]2-   2.093e-10   1.915e-10    -9.679    -9.718    -0.039     (0)  
    [13C]O2[18O]-2   1.872e-10   1.311e-10    -9.728    -9.882    -0.155     (0)  
-[14C](-4)     1.366e-33
-   [14C]H4         1.366e-33   1.369e-33   -32.864   -32.864     0.001     (0)  
+[14C](-4)     9.386e-34
+   [14C]H4         9.386e-34   9.401e-34   -33.028   -33.027     0.001     (0)  
 [14C](4)      6.159e-18
    H[14C]O3-       4.975e-18   4.552e-18   -17.303   -17.342    -0.039     (0)  
    [14C]O2         1.035e-18   1.037e-18   -17.985   -17.984     0.001     (0)  
@@ -23330,22 +23320,22 @@ O(0)          0.000e+00
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
 [18O](0)      0.000e+00
-   O[18O]          0.000e+00   0.000e+00   -68.846   -68.845     0.001     (0)  
-   [18O]2          0.000e+00   0.000e+00   -71.847   -71.846     0.001     (0)  
+   O[18O]          0.000e+00   0.000e+00   -68.764   -68.763     0.001     (0)  
+   [18O]2          0.000e+00   0.000e+00   -71.765   -71.764     0.001     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
   [13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
-  [13C]H4(g)      -16.98    -19.84   -2.86  [13C]H4
+  [13C]H4(g)      -17.14    -20.00   -2.86  [13C]H4
   [13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
   [13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
   [14C][18O]2(g)  -21.88    -23.38   -1.50  [14C][18O]2
-  [14C]H4(g)      -30.00    -32.86   -2.86  [14C]H4
+  [14C]H4(g)      -30.17    -33.03   -2.86  [14C]H4
   [14C]O2(g)      -16.52    -17.98   -1.47  [14C]O2
   [14C]O[18O](g)  -18.90    -20.68   -1.79  [14C]O[18O]
-  [18O]2(g)       -69.56    -71.85   -2.29  [18O]2
+  [18O]2(g)       -69.47    -71.76   -2.29  [18O]2
   C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
   Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
   Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
@@ -23359,14 +23349,14 @@ O(0)          0.000e+00
   CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
   CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
   Calcite          -0.01     -8.49   -8.48  CaCO3
-  CH4(g)          -15.02    -17.88   -2.86  CH4
+  CH4(g)          -15.18    -18.04   -2.86  CH4
   CO2(g)           -1.53     -3.00   -1.47  CO2
   CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-  H2(g)            -9.82    -12.97   -3.15  H2
+  H2(g)            -9.86    -13.01   -3.15  H2
   H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
   H2O(g)           -1.51     -0.00    1.51  H2O
-  O2(g)           -63.55    -66.45   -2.89  O2
-  O[18O](g)       -66.25    -69.15   -2.89  O[18O]
+  O2(g)           -63.47    -66.36   -2.89  O2
+  O[18O](g)       -66.17    -69.06   -2.89  O[18O]
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -23475,14 +23465,14 @@ Calcite                                     5.00e-04
 Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
 Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
 Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1   -7.2164e-12             0
+Alpha 18O HCO3-/H2O(l)                            1   -4.4409e-13             0
 Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
 Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1   -1.6089e-09             0
+Alpha 18O CO3-2/H2O(l)                            1   -1.7569e-09             0
 Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
 Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
-Alpha 13C CH4(aq)/CO2(aq)                         1    4.4409e-12             0
-Alpha 14C CH4(aq)/CO2(aq)                         1    4.2188e-12             0
+Alpha 13C CH4(aq)/CO2(aq)                         1   -2.9976e-12             0
+Alpha 14C CH4(aq)/CO2(aq)                         1    9.3259e-12             0
 Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
 Alpha 13C Calcite/CO2(aq)                    1.0107        10.641        10.641
 Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
@@ -23500,16 +23490,16 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.989      Charge balance
-                                       pe  =  -2.096      Adjusted to redox equilibrium
+                                       pe  =  -2.076      Adjusted to redox equilibrium
                         Activity of water  =   0.998
                  Ionic strength (mol/kgw)  =   7.138e-03
                        Mass of water (kg)  =   9.971e-01
                  Total alkalinity (eq/kg)  =   4.902e-03
                        Total CO2 (mol/kg)  =   5.840e-03
                          Temperature (°C)  =  25.00
-                  Electrical balance (eq)  =   5.834e-13
+                  Electrical balance (eq)  =   6.467e-13
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
-                               Iterations  =  58 (159 overall)
+                               Iterations  = 139 (240 overall)
                                   Total H  = 1.110126e+02
                                   Total O  = 5.540996e+01
 
@@ -23521,8 +23511,8 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
    H3O+            1.111e-07   1.027e-07    -6.954    -6.989    -0.034      0.00
    OH-             1.063e-07   9.713e-08    -6.973    -7.013    -0.039     (0)  
    H2O             5.556e+01   9.980e-01     1.745    -0.001     0.000     18.07
-C(-4)         1.788e-18
-   CH4             1.788e-18   1.791e-18   -17.748   -17.747     0.001     (0)  
+C(-4)         1.248e-18
+   CH4             1.248e-18   1.251e-18   -17.904   -17.903     0.001     (0)  
 C(4)          5.840e-03
    HCO3-           4.703e-03   4.303e-03    -2.328    -2.366    -0.039     (0)  
    CO2             9.958e-04   9.974e-04    -3.002    -3.001     0.001     (0)  
@@ -23551,13 +23541,13 @@ Ca            2.451e-03
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    Ca[13C]O3       6.097e-08   6.107e-08    -7.215    -7.214     0.001     (0)  
    CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-H(0)          2.322e-13
-   H2              1.161e-13   1.163e-13   -12.935   -12.934     0.001     (0)  
+H(0)          2.123e-13
+   H2              1.061e-13   1.063e-13   -12.974   -12.973     0.001     (0)  
 O(0)          0.000e+00
-   O2              0.000e+00   0.000e+00   -66.514   -66.513     0.001     (0)  
-   O[18O]          0.000e+00   0.000e+00   -68.913   -68.912     0.001     (0)  
-[13C](-4)     1.982e-20
-   [13C]H4         1.982e-20   1.985e-20   -19.703   -19.702     0.001     (0)  
+   O2              0.000e+00   0.000e+00   -66.436   -66.435     0.001     (0)  
+   O[18O]          0.000e+00   0.000e+00   -68.835   -68.834     0.001     (0)  
+[13C](-4)     1.384e-20
+   [13C]H4         1.384e-20   1.386e-20   -19.859   -19.858     0.001     (0)  
 [13C](4)      6.520e-05
    H[13C]O3-       5.259e-05   4.811e-05    -4.279    -4.318    -0.039     (0)  
    [13C]O2         1.104e-05   1.106e-05    -4.957    -4.956     0.001     (0)  
@@ -23576,8 +23566,8 @@ O(0)          0.000e+00
    H[13C][18O]2O-   2.093e-10   1.915e-10    -9.679    -9.718    -0.039     (0)  
    H[13C]O[18O]2-   2.093e-10   1.915e-10    -9.679    -9.718    -0.039     (0)  
    [13C]O2[18O]-2   1.872e-10   1.311e-10    -9.728    -9.882    -0.155     (0)  
-[14C](-4)     1.713e-33
-   [14C]H4         1.713e-33   1.715e-33   -32.766   -32.766     0.001     (0)  
+[14C](-4)     1.196e-33
+   [14C]H4         1.196e-33   1.198e-33   -32.922   -32.922     0.001     (0)  
 [14C](4)      5.674e-18
    H[14C]O3-       4.583e-18   4.193e-18   -17.339   -17.377    -0.039     (0)  
    [14C]O2         9.537e-19   9.553e-19   -18.021   -18.020     0.001     (0)  
@@ -23606,22 +23596,22 @@ O(0)          0.000e+00
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
 [18O](0)      0.000e+00
-   O[18O]          0.000e+00   0.000e+00   -68.913   -68.912     0.001     (0)  
-   [18O]2          0.000e+00   0.000e+00   -71.914   -71.913     0.001     (0)  
+   O[18O]          0.000e+00   0.000e+00   -68.835   -68.834     0.001     (0)  
+   [18O]2          0.000e+00   0.000e+00   -71.836   -71.835     0.001     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
   [13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
-  [13C]H4(g)      -16.84    -19.70   -2.86  [13C]H4
+  [13C]H4(g)      -17.00    -19.86   -2.86  [13C]H4
   [13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
   [13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
   [14C][18O]2(g)  -21.92    -23.42   -1.50  [14C][18O]2
-  [14C]H4(g)      -29.91    -32.77   -2.86  [14C]H4
+  [14C]H4(g)      -30.06    -32.92   -2.86  [14C]H4
   [14C]O2(g)      -16.55    -18.02   -1.47  [14C]O2
   [14C]O[18O](g)  -18.93    -20.72   -1.79  [14C]O[18O]
-  [18O]2(g)       -69.62    -71.91   -2.29  [18O]2
+  [18O]2(g)       -69.54    -71.83   -2.29  [18O]2
   C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
   Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
   Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
@@ -23635,14 +23625,14 @@ O(0)          0.000e+00
   CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
   CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
   Calcite          -0.01     -8.49   -8.48  CaCO3
-  CH4(g)          -14.89    -17.75   -2.86  CH4
+  CH4(g)          -15.04    -17.90   -2.86  CH4
   CO2(g)           -1.53     -3.00   -1.47  CO2
   CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-  H2(g)            -9.78    -12.93   -3.15  H2
+  H2(g)            -9.82    -12.97   -3.15  H2
   H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
   H2O(g)           -1.51     -0.00    1.51  H2O
-  O2(g)           -63.62    -66.51   -2.89  O2
-  O[18O](g)       -66.32    -69.21   -2.89  O[18O]
+  O2(g)           -63.54    -66.43   -2.89  O2
+  O[18O](g)       -66.24    -69.13   -2.89  O[18O]
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -23728,7 +23718,7 @@ Calcite                                     5.00e-04
      R(18O) OH-          	 1.92124e-03	        -41.873  permil    
      R(18O) H3O+         	 2.04134e-03	         18.022  permil    
      R(13C) CO2(aq)      	 1.10846e-02	        -8.5507  permil    
-     R(14C) CO2(aq)      	 8.82289e-16	       0.075032  pmc       
+     R(14C) CO2(aq)      	 8.82290e-16	       0.075032  pmc       
      R(18O) CO2(aq)      	 2.07917e-03	         36.888  permil    
      R(18O) HCO3-        	 1.99520e-03	        -4.9858  permil    
      R(13C) HCO3-        	 1.11810e-02	       0.074756  permil    
@@ -23737,10 +23727,10 @@ Calcite                                     5.00e-04
      R(13C) CO3-2        	 1.11650e-02	        -1.3604  permil    
      R(14C) CO3-2        	 8.95133e-16	       0.076124  pmc       
      R(13C) CH4(aq)      	 1.10846e-02	        -8.5507  permil    
-     R(14C) CH4(aq)      	 8.82289e-16	       0.075032  pmc       
+     R(14C) CH4(aq)      	 8.82290e-16	       0.075032  pmc       
      R(18O) Calcite      	 2.05264e-03	         23.661  permil    
      R(13C) Calcite      	 1.12032e-02	         2.0556  permil    
-     R(14C) Calcite      	 9.01267e-16	       0.076646  pmc       
+     R(14C) Calcite      	 9.01268e-16	       0.076646  pmc       
 
 --------------------------------Isotope Alphas---------------------------------
 
@@ -23751,14 +23741,14 @@ Calcite                                     5.00e-04
 Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
 Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
 Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1   -6.3283e-12             0
+Alpha 18O HCO3-/H2O(l)                            1   -2.4425e-12             0
 Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
 Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1   -1.7676e-09             0
+Alpha 18O CO3-2/H2O(l)                            1   -1.7083e-09             0
 Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
 Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
-Alpha 13C CH4(aq)/CO2(aq)                         1    3.3307e-12             0
-Alpha 14C CH4(aq)/CO2(aq)                         1    -4.996e-12             0
+Alpha 13C CH4(aq)/CO2(aq)                         1   -1.1102e-13             0
+Alpha 14C CH4(aq)/CO2(aq)                         1    1.6209e-11             0
 Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
 Alpha 13C Calcite/CO2(aq)                    1.0107        10.641        10.641
 Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
@@ -23776,16 +23766,16 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.989      Charge balance
-                                       pe  =  -2.073      Adjusted to redox equilibrium
+                                       pe  =  -2.067      Adjusted to redox equilibrium
                         Activity of water  =   0.998
                  Ionic strength (mol/kgw)  =   7.138e-03
                        Mass of water (kg)  =   9.971e-01
                  Total alkalinity (eq/kg)  =   4.902e-03
                        Total CO2 (mol/kg)  =   5.840e-03
                          Temperature (°C)  =  25.00
-                  Electrical balance (eq)  =   5.891e-13
+                  Electrical balance (eq)  =   6.467e-13
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
-                               Iterations  =  55
+                               Iterations  =  50
                                   Total H  = 1.110126e+02
                                   Total O  = 5.540996e+01
 
@@ -23797,8 +23787,8 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
    H3O+            1.111e-07   1.027e-07    -6.954    -6.989    -0.034      0.00
    OH-             1.063e-07   9.713e-08    -6.973    -7.013    -0.039     (0)  
    H2O             5.556e+01   9.980e-01     1.745    -0.001     0.000     18.07
-C(-4)         1.170e-18
-   CH4             1.170e-18   1.172e-18   -17.932   -17.931     0.001     (0)  
+C(-4)         1.048e-18
+   CH4             1.048e-18   1.050e-18   -17.980   -17.979     0.001     (0)  
 C(4)          5.840e-03
    HCO3-           4.703e-03   4.303e-03    -2.328    -2.366    -0.039     (0)  
    CO2             9.958e-04   9.974e-04    -3.002    -3.001     0.001     (0)  
@@ -23827,13 +23817,13 @@ Ca            2.451e-03
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    Ca[13C]O3       6.097e-08   6.107e-08    -7.215    -7.214     0.001     (0)  
    CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-H(0)          2.089e-13
-   H2              1.044e-13   1.046e-13   -12.981   -12.980     0.001     (0)  
+H(0)          2.032e-13
+   H2              1.016e-13   1.018e-13   -12.993   -12.992     0.001     (0)  
 O(0)          0.000e+00
-   O2              0.000e+00   0.000e+00   -66.422   -66.421     0.001     (0)  
-   O[18O]          0.000e+00   0.000e+00   -68.821   -68.820     0.001     (0)  
-[13C](-4)     1.297e-20
-   [13C]H4         1.297e-20   1.299e-20   -19.887   -19.886     0.001     (0)  
+   O2              0.000e+00   0.000e+00   -66.398   -66.397     0.001     (0)  
+   O[18O]          0.000e+00   0.000e+00   -68.797   -68.796     0.001     (0)  
+[13C](-4)     1.162e-20
+   [13C]H4         1.162e-20   1.164e-20   -19.935   -19.934     0.001     (0)  
 [13C](4)      6.520e-05
    H[13C]O3-       5.259e-05   4.811e-05    -4.279    -4.318    -0.039     (0)  
    [13C]O2         1.104e-05   1.106e-05    -4.957    -4.956     0.001     (0)  
@@ -23852,8 +23842,8 @@ O(0)          0.000e+00
    H[13C][18O]2O-   2.093e-10   1.915e-10    -9.679    -9.718    -0.039     (0)  
    H[13C]O[18O]2-   2.093e-10   1.915e-10    -9.679    -9.718    -0.039     (0)  
    [13C]O2[18O]-2   1.872e-10   1.311e-10    -9.728    -9.882    -0.155     (0)  
-[14C](-4)     1.033e-33
-   [14C]H4         1.033e-33   1.034e-33   -32.986   -32.985     0.001     (0)  
+[14C](-4)     9.249e-34
+   [14C]H4         9.249e-34   9.264e-34   -33.034   -33.033     0.001     (0)  
 [14C](4)      5.227e-18
    H[14C]O3-       4.222e-18   3.863e-18   -17.374   -17.413    -0.039     (0)  
    [14C]O2         8.786e-19   8.800e-19   -18.056   -18.056     0.001     (0)  
@@ -23882,22 +23872,22 @@ O(0)          0.000e+00
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
 [18O](0)      0.000e+00
-   O[18O]          0.000e+00   0.000e+00   -68.821   -68.820     0.001     (0)  
-   [18O]2          0.000e+00   0.000e+00   -71.822   -71.821     0.001     (0)  
+   O[18O]          0.000e+00   0.000e+00   -68.797   -68.796     0.001     (0)  
+   [18O]2          0.000e+00   0.000e+00   -71.798   -71.797     0.001     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
   [13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
-  [13C]H4(g)      -17.03    -19.89   -2.86  [13C]H4
+  [13C]H4(g)      -17.07    -19.93   -2.86  [13C]H4
   [13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
   [13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
   [14C][18O]2(g)  -21.95    -23.46   -1.50  [14C][18O]2
-  [14C]H4(g)      -30.13    -32.99   -2.86  [14C]H4
+  [14C]H4(g)      -30.17    -33.03   -2.86  [14C]H4
   [14C]O2(g)      -16.59    -18.06   -1.47  [14C]O2
   [14C]O[18O](g)  -18.97    -20.76   -1.79  [14C]O[18O]
-  [18O]2(g)       -69.53    -71.82   -2.29  [18O]2
+  [18O]2(g)       -69.51    -71.80   -2.29  [18O]2
   C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
   Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
   Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
@@ -23911,14 +23901,14 @@ O(0)          0.000e+00
   CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
   CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
   Calcite          -0.01     -8.49   -8.48  CaCO3
-  CH4(g)          -15.07    -17.93   -2.86  CH4
+  CH4(g)          -15.12    -17.98   -2.86  CH4
   CO2(g)           -1.53     -3.00   -1.47  CO2
   CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-  H2(g)            -9.83    -12.98   -3.15  H2
+  H2(g)            -9.84    -12.99   -3.15  H2
   H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
   H2O(g)           -1.51     -0.00    1.51  H2O
-  O2(g)           -63.53    -66.42   -2.89  O2
-  O[18O](g)       -66.23    -69.12   -2.89  O[18O]
+  O2(g)           -63.50    -66.40   -2.89  O2
+  O[18O](g)       -66.20    -69.10   -2.89  O[18O]
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -24027,14 +24017,14 @@ Calcite                                     5.00e-04
 Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
 Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
 Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1   -8.8818e-13             0
+Alpha 18O HCO3-/H2O(l)                            1   -4.3299e-12             0
 Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
 Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1   -1.5781e-09             0
+Alpha 18O CO3-2/H2O(l)                            1   -1.7762e-09             0
 Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
 Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
-Alpha 13C CH4(aq)/CO2(aq)                         1   -1.9984e-12             0
-Alpha 14C CH4(aq)/CO2(aq)                         1   -8.2157e-12             0
+Alpha 13C CH4(aq)/CO2(aq)                         1    9.3259e-12             0
+Alpha 14C CH4(aq)/CO2(aq)                         1     5.107e-12             0
 Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
 Alpha 13C Calcite/CO2(aq)                    1.0107        10.641        10.641
 Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
@@ -24052,16 +24042,16 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.989      Charge balance
-                                       pe  =  -2.109      Adjusted to redox equilibrium
+                                       pe  =  -2.122      Adjusted to redox equilibrium
                         Activity of water  =   0.998
                  Ionic strength (mol/kgw)  =   7.138e-03
                        Mass of water (kg)  =   9.971e-01
                  Total alkalinity (eq/kg)  =   4.902e-03
                        Total CO2 (mol/kg)  =   5.840e-03
                          Temperature (°C)  =  25.00
-                  Electrical balance (eq)  =   5.891e-13
+                  Electrical balance (eq)  =   6.467e-13
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
-                               Iterations  =  64
+                               Iterations  =  87
                                   Total H  = 1.110126e+02
                                   Total O  = 5.540996e+01
 
@@ -24073,8 +24063,8 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
    H3O+            1.111e-07   1.027e-07    -6.954    -6.989    -0.034      0.00
    OH-             1.063e-07   9.713e-08    -6.973    -7.013    -0.039     (0)  
    H2O             5.556e+01   9.980e-01     1.745    -0.001     0.000     18.07
-C(-4)         2.300e-18
-   CH4             2.300e-18   2.303e-18   -17.638   -17.638     0.001     (0)  
+C(-4)         2.934e-18
+   CH4             2.934e-18   2.939e-18   -17.532   -17.532     0.001     (0)  
 C(4)          5.840e-03
    HCO3-           4.703e-03   4.303e-03    -2.328    -2.366    -0.039     (0)  
    CO2             9.958e-04   9.974e-04    -3.002    -3.001     0.001     (0)  
@@ -24103,13 +24093,13 @@ Ca            2.451e-03
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    Ca[13C]O3       6.097e-08   6.107e-08    -7.215    -7.214     0.001     (0)  
    CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-H(0)          2.473e-13
-   H2              1.236e-13   1.238e-13   -12.908   -12.907     0.001     (0)  
+H(0)          2.628e-13
+   H2              1.314e-13   1.316e-13   -12.881   -12.881     0.001     (0)  
 O(0)          0.000e+00
-   O2              0.000e+00   0.000e+00   -66.568   -66.567     0.001     (0)  
-   O[18O]          0.000e+00   0.000e+00   -68.967   -68.966     0.001     (0)  
-[13C](-4)     2.549e-20
-   [13C]H4         2.549e-20   2.553e-20   -19.594   -19.593     0.001     (0)  
+   O2              0.000e+00   0.000e+00   -66.621   -66.620     0.001     (0)  
+   O[18O]          0.000e+00   0.000e+00   -69.020   -69.019     0.001     (0)  
+[13C](-4)     3.253e-20
+   [13C]H4         3.253e-20   3.258e-20   -19.488   -19.487     0.001     (0)  
 [13C](4)      6.520e-05
    H[13C]O3-       5.259e-05   4.811e-05    -4.279    -4.318    -0.039     (0)  
    [13C]O2         1.104e-05   1.106e-05    -4.957    -4.956     0.001     (0)  
@@ -24128,8 +24118,8 @@ O(0)          0.000e+00
    H[13C][18O]2O-   2.093e-10   1.915e-10    -9.679    -9.718    -0.039     (0)  
    H[13C]O[18O]2-   2.093e-10   1.915e-10    -9.679    -9.718    -0.039     (0)  
    [13C]O2[18O]-2   1.872e-10   1.311e-10    -9.728    -9.882    -0.155     (0)  
-[14C](-4)     1.869e-33
-   [14C]H4         1.869e-33   1.872e-33   -32.728   -32.728     0.001     (0)  
+[14C](-4)     2.385e-33
+   [14C]H4         2.385e-33   2.389e-33   -32.623   -32.622     0.001     (0)  
 [14C](4)      4.815e-18
    H[14C]O3-       3.890e-18   3.559e-18   -17.410   -17.449    -0.039     (0)  
    [14C]O2         8.094e-19   8.107e-19   -18.092   -18.091     0.001     (0)  
@@ -24158,22 +24148,22 @@ O(0)          0.000e+00
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
 [18O](0)      0.000e+00
-   O[18O]          0.000e+00   0.000e+00   -68.967   -68.966     0.001     (0)  
-   [18O]2          0.000e+00   0.000e+00   -71.968   -71.968     0.001     (0)  
+   O[18O]          0.000e+00   0.000e+00   -69.020   -69.019     0.001     (0)  
+   [18O]2          0.000e+00   0.000e+00   -72.021   -72.020     0.001     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
   [13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
-  [13C]H4(g)      -16.73    -19.59   -2.86  [13C]H4
+  [13C]H4(g)      -16.63    -19.49   -2.86  [13C]H4
   [13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
   [13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
   [14C][18O]2(g)  -21.99    -23.49   -1.50  [14C][18O]2
-  [14C]H4(g)      -29.87    -32.73   -2.86  [14C]H4
+  [14C]H4(g)      -29.76    -32.62   -2.86  [14C]H4
   [14C]O2(g)      -16.62    -18.09   -1.47  [14C]O2
   [14C]O[18O](g)  -19.00    -20.79   -1.79  [14C]O[18O]
-  [18O]2(g)       -69.68    -71.97   -2.29  [18O]2
+  [18O]2(g)       -69.73    -72.02   -2.29  [18O]2
   C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
   Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
   Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
@@ -24187,14 +24177,14 @@ O(0)          0.000e+00
   CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
   CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
   Calcite          -0.01     -8.49   -8.48  CaCO3
-  CH4(g)          -14.78    -17.64   -2.86  CH4
+  CH4(g)          -14.67    -17.53   -2.86  CH4
   CO2(g)           -1.53     -3.00   -1.47  CO2
   CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-  H2(g)            -9.76    -12.91   -3.15  H2
+  H2(g)            -9.73    -12.88   -3.15  H2
   H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
   H2O(g)           -1.51     -0.00    1.51  H2O
-  O2(g)           -63.68    -66.57   -2.89  O2
-  O[18O](g)       -66.38    -69.27   -2.89  O[18O]
+  O2(g)           -63.73    -66.62   -2.89  O2
+  O[18O](g)       -66.43    -69.32   -2.89  O[18O]
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -24303,14 +24293,14 @@ Calcite                                     5.00e-04
 Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
 Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
 Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1    8.8818e-13             0
+Alpha 18O HCO3-/H2O(l)                            1   -4.3299e-12             0
 Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
 Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1    -1.653e-09             0
+Alpha 18O CO3-2/H2O(l)                            1   -1.7839e-09             0
 Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
 Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
-Alpha 13C CH4(aq)/CO2(aq)                         1    8.2157e-12             0
-Alpha 14C CH4(aq)/CO2(aq)                         1    8.4377e-12             0
+Alpha 13C CH4(aq)/CO2(aq)                         1   -4.1078e-12             0
+Alpha 14C CH4(aq)/CO2(aq)                         1   -6.3283e-12             0
 Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
 Alpha 13C Calcite/CO2(aq)                    1.0107        10.641        10.641
 Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
@@ -24328,16 +24318,16 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.989      Charge balance
-                                       pe  =  -2.118      Adjusted to redox equilibrium
+                                       pe  =  -2.146      Adjusted to redox equilibrium
                         Activity of water  =   0.998
                  Ionic strength (mol/kgw)  =   7.138e-03
                        Mass of water (kg)  =   9.971e-01
                  Total alkalinity (eq/kg)  =   4.902e-03
                        Total CO2 (mol/kg)  =   5.840e-03
                          Temperature (°C)  =  25.00
-                  Electrical balance (eq)  =   5.891e-13
+                  Electrical balance (eq)  =   6.467e-13
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
-                               Iterations  =  97
+                               Iterations  = 114 (215 overall)
                                   Total H  = 1.110126e+02
                                   Total O  = 5.540996e+01
 
@@ -24349,8 +24339,8 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
    H3O+            1.111e-07   1.027e-07    -6.954    -6.989    -0.034      0.00
    OH-             1.063e-07   9.713e-08    -6.973    -7.013    -0.039     (0)  
    H2O             5.556e+01   9.980e-01     1.745    -0.001     0.000     18.07
-C(-4)         2.727e-18
-   CH4             2.727e-18   2.732e-18   -17.564   -17.564     0.001     (0)  
+C(-4)         4.572e-18
+   CH4             4.572e-18   4.579e-18   -17.340   -17.339     0.001     (0)  
 C(4)          5.840e-03
    HCO3-           4.703e-03   4.303e-03    -2.328    -2.366    -0.039     (0)  
    CO2             9.958e-04   9.974e-04    -3.002    -3.001     0.001     (0)  
@@ -24379,13 +24369,13 @@ Ca            2.451e-03
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    Ca[13C]O3       6.097e-08   6.107e-08    -7.215    -7.214     0.001     (0)  
    CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-H(0)          2.580e-13
-   H2              1.290e-13   1.292e-13   -12.889   -12.889     0.001     (0)  
+H(0)          2.936e-13
+   H2              1.468e-13   1.471e-13   -12.833   -12.833     0.001     (0)  
 O(0)          0.000e+00
-   O2              0.000e+00   0.000e+00   -66.605   -66.605     0.001     (0)  
-   O[18O]          0.000e+00   0.000e+00   -69.004   -69.004     0.001     (0)  
-[13C](-4)     3.023e-20
-   [13C]H4         3.023e-20   3.028e-20   -19.520   -19.519     0.001     (0)  
+   O2              0.000e+00   0.000e+00   -66.717   -66.717     0.001     (0)  
+   O[18O]          0.000e+00   0.000e+00   -69.116   -69.116     0.001     (0)  
+[13C](-4)     5.067e-20
+   [13C]H4         5.067e-20   5.076e-20   -19.295   -19.294     0.001     (0)  
 [13C](4)      6.520e-05
    H[13C]O3-       5.259e-05   4.811e-05    -4.279    -4.318    -0.039     (0)  
    [13C]O2         1.104e-05   1.106e-05    -4.957    -4.956     0.001     (0)  
@@ -24404,8 +24394,8 @@ O(0)          0.000e+00
    H[13C][18O]2O-   2.093e-10   1.915e-10    -9.679    -9.718    -0.039     (0)  
    H[13C]O[18O]2-   2.093e-10   1.915e-10    -9.679    -9.718    -0.039     (0)  
    [13C]O2[18O]-2   1.872e-10   1.311e-10    -9.728    -9.882    -0.155     (0)  
-[14C](-4)     2.042e-33
-   [14C]H4         2.042e-33   2.046e-33   -32.690   -32.689     0.001     (0)  
+[14C](-4)     3.423e-33
+   [14C]H4         3.423e-33   3.429e-33   -32.466   -32.465     0.001     (0)  
 [14C](4)      4.436e-18
    H[14C]O3-       3.583e-18   3.278e-18   -17.446   -17.484    -0.039     (0)  
    [14C]O2         7.456e-19   7.468e-19   -18.127   -18.127     0.001     (0)  
@@ -24434,22 +24424,22 @@ O(0)          0.000e+00
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
 [18O](0)      0.000e+00
-   O[18O]          0.000e+00   0.000e+00   -69.004   -69.004     0.001     (0)  
-   [18O]2          0.000e+00   0.000e+00   -72.005   -72.005     0.001     (0)  
+   O[18O]          0.000e+00   0.000e+00   -69.116   -69.116     0.001     (0)  
+   [18O]2          0.000e+00   0.000e+00   -72.117   -72.117     0.001     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
   [13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
-  [13C]H4(g)      -16.66    -19.52   -2.86  [13C]H4
+  [13C]H4(g)      -16.43    -19.29   -2.86  [13C]H4
   [13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
   [13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
   [14C][18O]2(g)  -22.02    -23.53   -1.50  [14C][18O]2
-  [14C]H4(g)      -29.83    -32.69   -2.86  [14C]H4
+  [14C]H4(g)      -29.60    -32.46   -2.86  [14C]H4
   [14C]O2(g)      -16.66    -18.13   -1.47  [14C]O2
   [14C]O[18O](g)  -19.04    -20.83   -1.79  [14C]O[18O]
-  [18O]2(g)       -69.71    -72.00   -2.29  [18O]2
+  [18O]2(g)       -69.83    -72.12   -2.29  [18O]2
   C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
   Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
   Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
@@ -24463,14 +24453,14 @@ O(0)          0.000e+00
   CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
   CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
   Calcite          -0.01     -8.49   -8.48  CaCO3
-  CH4(g)          -14.70    -17.56   -2.86  CH4
+  CH4(g)          -14.48    -17.34   -2.86  CH4
   CO2(g)           -1.53     -3.00   -1.47  CO2
   CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-  H2(g)            -9.74    -12.89   -3.15  H2
+  H2(g)            -9.68    -12.83   -3.15  H2
   H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
   H2O(g)           -1.51     -0.00    1.51  H2O
-  O2(g)           -63.71    -66.60   -2.89  O2
-  O[18O](g)       -66.41    -69.30   -2.89  O[18O]
+  O2(g)           -63.82    -66.72   -2.89  O2
+  O[18O](g)       -66.52    -69.42   -2.89  O[18O]
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -24579,14 +24569,14 @@ Calcite                                     5.00e-04
 Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
 Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
 Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1   -3.2196e-12             0
+Alpha 18O HCO3-/H2O(l)                            1   -1.1102e-12             0
 Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
 Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1   -1.7333e-09             0
+Alpha 18O CO3-2/H2O(l)                            1     -1.66e-09             0
 Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
 Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
-Alpha 13C CH4(aq)/CO2(aq)                         1    8.8818e-12             0
-Alpha 14C CH4(aq)/CO2(aq)                         1    1.5321e-11             0
+Alpha 13C CH4(aq)/CO2(aq)                         1    7.1054e-12             0
+Alpha 14C CH4(aq)/CO2(aq)                         1    9.1038e-12             0
 Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
 Alpha 13C Calcite/CO2(aq)                    1.0107        10.641        10.641
 Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
@@ -24604,16 +24594,16 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.989      Charge balance
-                                       pe  =  -2.160      Adjusted to redox equilibrium
+                                       pe  =  -2.154      Adjusted to redox equilibrium
                         Activity of water  =   0.998
                  Ionic strength (mol/kgw)  =   7.138e-03
                        Mass of water (kg)  =   9.971e-01
                  Total alkalinity (eq/kg)  =   4.902e-03
                        Total CO2 (mol/kg)  =   5.840e-03
                          Temperature (°C)  =  25.00
-                  Electrical balance (eq)  =   5.891e-13
+                  Electrical balance (eq)  =   6.467e-13
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
-                               Iterations  =  82 (183 overall)
+                               Iterations  =  70 (171 overall)
                                   Total H  = 1.110126e+02
                                   Total O  = 5.540996e+01
 
@@ -24625,8 +24615,8 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
    H3O+            1.111e-07   1.027e-07    -6.954    -6.989    -0.034      0.00
    OH-             1.063e-07   9.713e-08    -6.973    -7.013    -0.039     (0)  
    H2O             5.556e+01   9.980e-01     1.745    -0.001     0.000     18.07
-C(-4)         5.816e-18
-   CH4             5.816e-18   5.826e-18   -17.235   -17.235     0.001     (0)  
+C(-4)         5.276e-18
+   CH4             5.276e-18   5.284e-18   -17.278   -17.277     0.001     (0)  
 C(4)          5.840e-03
    HCO3-           4.703e-03   4.303e-03    -2.328    -2.366    -0.039     (0)  
    CO2             9.958e-04   9.974e-04    -3.002    -3.001     0.001     (0)  
@@ -24655,13 +24645,13 @@ Ca            2.451e-03
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    Ca[13C]O3       6.097e-08   6.107e-08    -7.215    -7.214     0.001     (0)  
    CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-H(0)          3.118e-13
-   H2              1.559e-13   1.562e-13   -12.807   -12.806     0.001     (0)  
+H(0)          3.043e-13
+   H2              1.522e-13   1.524e-13   -12.818   -12.817     0.001     (0)  
 O(0)          0.000e+00
-   O2              0.000e+00   0.000e+00   -66.770   -66.769     0.001     (0)  
-   O[18O]          0.000e+00   0.000e+00   -69.169   -69.168     0.001     (0)  
-[13C](-4)     6.447e-20
-   [13C]H4         6.447e-20   6.458e-20   -19.191   -19.190     0.001     (0)  
+   O2              0.000e+00   0.000e+00   -66.749   -66.748     0.001     (0)  
+   O[18O]          0.000e+00   0.000e+00   -69.147   -69.147     0.001     (0)  
+[13C](-4)     5.848e-20
+   [13C]H4         5.848e-20   5.857e-20   -19.233   -19.232     0.001     (0)  
 [13C](4)      6.520e-05
    H[13C]O3-       5.259e-05   4.811e-05    -4.279    -4.318    -0.039     (0)  
    [13C]O2         1.104e-05   1.106e-05    -4.957    -4.956     0.001     (0)  
@@ -24680,8 +24670,8 @@ O(0)          0.000e+00
    H[13C][18O]2O-   2.093e-10   1.915e-10    -9.679    -9.718    -0.039     (0)  
    H[13C]O[18O]2-   2.093e-10   1.915e-10    -9.679    -9.718    -0.039     (0)  
    [13C]O2[18O]-2   1.872e-10   1.311e-10    -9.728    -9.882    -0.155     (0)  
-[14C](-4)     4.012e-33
-   [14C]H4         4.012e-33   4.019e-33   -32.397   -32.396     0.001     (0)  
+[14C](-4)     3.639e-33
+   [14C]H4         3.639e-33   3.645e-33   -32.439   -32.438     0.001     (0)  
 [14C](4)      4.087e-18
    H[14C]O3-       3.301e-18   3.020e-18   -17.481   -17.520    -0.039     (0)  
    [14C]O2         6.869e-19   6.880e-19   -18.163   -18.162     0.001     (0)  
@@ -24710,22 +24700,22 @@ O(0)          0.000e+00
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
 [18O](0)      0.000e+00
-   O[18O]          0.000e+00   0.000e+00   -69.169   -69.168     0.001     (0)  
-   [18O]2          0.000e+00   0.000e+00   -72.170   -72.169     0.001     (0)  
+   O[18O]          0.000e+00   0.000e+00   -69.147   -69.147     0.001     (0)  
+   [18O]2          0.000e+00   0.000e+00   -72.149   -72.148     0.001     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
   [13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
-  [13C]H4(g)      -16.33    -19.19   -2.86  [13C]H4
+  [13C]H4(g)      -16.37    -19.23   -2.86  [13C]H4
   [13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
   [13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
   [14C][18O]2(g)  -22.06    -23.56   -1.50  [14C][18O]2
-  [14C]H4(g)      -29.54    -32.40   -2.86  [14C]H4
+  [14C]H4(g)      -29.58    -32.44   -2.86  [14C]H4
   [14C]O2(g)      -16.69    -18.16   -1.47  [14C]O2
   [14C]O[18O](g)  -19.08    -20.86   -1.79  [14C]O[18O]
-  [18O]2(g)       -69.88    -72.17   -2.29  [18O]2
+  [18O]2(g)       -69.86    -72.15   -2.29  [18O]2
   C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
   Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
   Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
@@ -24739,14 +24729,14 @@ O(0)          0.000e+00
   CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
   CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
   Calcite          -0.01     -8.49   -8.48  CaCO3
-  CH4(g)          -14.37    -17.23   -2.86  CH4
+  CH4(g)          -14.42    -17.28   -2.86  CH4
   CO2(g)           -1.53     -3.00   -1.47  CO2
   CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-  H2(g)            -9.66    -12.81   -3.15  H2
+  H2(g)            -9.67    -12.82   -3.15  H2
   H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
   H2O(g)           -1.51     -0.00    1.51  H2O
-  O2(g)           -63.88    -66.77   -2.89  O2
-  O[18O](g)       -66.58    -69.47   -2.89  O[18O]
+  O2(g)           -63.86    -66.75   -2.89  O2
+  O[18O](g)       -66.56    -69.45   -2.89  O[18O]
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -24855,14 +24845,14 @@ Calcite                                     5.00e-04
 Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
 Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
 Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1   -2.4425e-12             0
+Alpha 18O HCO3-/H2O(l)                            1   -4.3299e-12             0
 Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
 Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1   -1.6745e-09             0
+Alpha 18O CO3-2/H2O(l)                            1   -1.8059e-09             0
 Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
 Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
-Alpha 13C CH4(aq)/CO2(aq)                         1   -1.0436e-11             0
-Alpha 14C CH4(aq)/CO2(aq)                         1   -1.8763e-11             0
+Alpha 13C CH4(aq)/CO2(aq)                         1   -7.9936e-12             0
+Alpha 14C CH4(aq)/CO2(aq)                         1   -1.1768e-11             0
 Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
 Alpha 13C Calcite/CO2(aq)                    1.0107        10.641        10.641
 Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
@@ -24880,16 +24870,16 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.989      Charge balance
-                                       pe  =  -2.144      Adjusted to redox equilibrium
+                                       pe  =  -2.138      Adjusted to redox equilibrium
                         Activity of water  =   0.998
                  Ionic strength (mol/kgw)  =   7.138e-03
                        Mass of water (kg)  =   9.971e-01
                  Total alkalinity (eq/kg)  =   4.902e-03
                        Total CO2 (mol/kg)  =   5.840e-03
                          Temperature (°C)  =  25.00
-                  Electrical balance (eq)  =   5.891e-13
+                  Electrical balance (eq)  =   6.467e-13
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
-                               Iterations  = 105 (206 overall)
+                               Iterations  = 112 (213 overall)
                                   Total H  = 1.110126e+02
                                   Total O  = 5.540996e+01
 
@@ -24901,8 +24891,8 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
    H3O+            1.111e-07   1.027e-07    -6.954    -6.989    -0.034      0.00
    OH-             1.063e-07   9.713e-08    -6.973    -7.013    -0.039     (0)  
    H2O             5.556e+01   9.980e-01     1.745    -0.001     0.000     18.07
-C(-4)         4.373e-18
-   CH4             4.373e-18   4.380e-18   -17.359   -17.359     0.001     (0)  
+C(-4)         3.936e-18
+   CH4             3.936e-18   3.943e-18   -17.405   -17.404     0.001     (0)  
 C(4)          5.840e-03
    HCO3-           4.703e-03   4.303e-03    -2.328    -2.366    -0.039     (0)  
    CO2             9.958e-04   9.974e-04    -3.002    -3.001     0.001     (0)  
@@ -24931,13 +24921,13 @@ Ca            2.451e-03
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    Ca[13C]O3       6.097e-08   6.107e-08    -7.215    -7.214     0.001     (0)  
    CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-H(0)          2.904e-13
-   H2              1.452e-13   1.454e-13   -12.838   -12.837     0.001     (0)  
+H(0)          2.828e-13
+   H2              1.414e-13   1.417e-13   -12.849   -12.849     0.001     (0)  
 O(0)          0.000e+00
-   O2              0.000e+00   0.000e+00   -66.708   -66.707     0.001     (0)  
-   O[18O]          0.000e+00   0.000e+00   -69.107   -69.106     0.001     (0)  
-[13C](-4)     4.847e-20
-   [13C]H4         4.847e-20   4.855e-20   -19.315   -19.314     0.001     (0)  
+   O2              0.000e+00   0.000e+00   -66.685   -66.684     0.001     (0)  
+   O[18O]          0.000e+00   0.000e+00   -69.084   -69.083     0.001     (0)  
+[13C](-4)     4.363e-20
+   [13C]H4         4.363e-20   4.371e-20   -19.360   -19.359     0.001     (0)  
 [13C](4)      6.520e-05
    H[13C]O3-       5.259e-05   4.811e-05    -4.279    -4.318    -0.039     (0)  
    [13C]O2         1.104e-05   1.106e-05    -4.957    -4.956     0.001     (0)  
@@ -24956,8 +24946,8 @@ O(0)          0.000e+00
    H[13C][18O]2O-   2.093e-10   1.915e-10    -9.679    -9.718    -0.039     (0)  
    H[13C]O[18O]2-   2.093e-10   1.915e-10    -9.679    -9.718    -0.039     (0)  
    [13C]O2[18O]-2   1.872e-10   1.311e-10    -9.728    -9.882    -0.155     (0)  
-[14C](-4)     2.779e-33
-   [14C]H4         2.779e-33   2.783e-33   -32.556   -32.555     0.001     (0)  
+[14C](-4)     2.501e-33
+   [14C]H4         2.501e-33   2.506e-33   -32.602   -32.601     0.001     (0)  
 [14C](4)      3.765e-18
    H[14C]O3-       3.041e-18   2.782e-18   -17.517   -17.556    -0.039     (0)  
    [14C]O2         6.328e-19   6.338e-19   -18.199   -18.198     0.001     (0)  
@@ -24986,22 +24976,22 @@ O(0)          0.000e+00
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
 [18O](0)      0.000e+00
-   O[18O]          0.000e+00   0.000e+00   -69.107   -69.106     0.001     (0)  
-   [18O]2          0.000e+00   0.000e+00   -72.108   -72.107     0.001     (0)  
+   O[18O]          0.000e+00   0.000e+00   -69.084   -69.083     0.001     (0)  
+   [18O]2          0.000e+00   0.000e+00   -72.085   -72.084     0.001     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
   [13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
-  [13C]H4(g)      -16.45    -19.31   -2.86  [13C]H4
+  [13C]H4(g)      -16.50    -19.36   -2.86  [13C]H4
   [13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
   [13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
   [14C][18O]2(g)  -22.09    -23.60   -1.50  [14C][18O]2
-  [14C]H4(g)      -29.70    -32.56   -2.86  [14C]H4
+  [14C]H4(g)      -29.74    -32.60   -2.86  [14C]H4
   [14C]O2(g)      -16.73    -18.20   -1.47  [14C]O2
   [14C]O[18O](g)  -19.11    -20.90   -1.79  [14C]O[18O]
-  [18O]2(g)       -69.82    -72.11   -2.29  [18O]2
+  [18O]2(g)       -69.79    -72.08   -2.29  [18O]2
   C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
   Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
   Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
@@ -25015,14 +25005,14 @@ O(0)          0.000e+00
   CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
   CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
   Calcite          -0.01     -8.49   -8.48  CaCO3
-  CH4(g)          -14.50    -17.36   -2.86  CH4
+  CH4(g)          -14.54    -17.40   -2.86  CH4
   CO2(g)           -1.53     -3.00   -1.47  CO2
   CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-  H2(g)            -9.69    -12.84   -3.15  H2
+  H2(g)            -9.70    -12.85   -3.15  H2
   H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
   H2O(g)           -1.51     -0.00    1.51  H2O
-  O2(g)           -63.81    -66.71   -2.89  O2
-  O[18O](g)       -66.51    -69.41   -2.89  O[18O]
+  O2(g)           -63.79    -66.68   -2.89  O2
+  O[18O](g)       -66.49    -69.38   -2.89  O[18O]
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -25131,14 +25121,14 @@ Calcite                                     5.00e-04
 Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
 Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
 Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1    -4.774e-12             0
+Alpha 18O HCO3-/H2O(l)                            1    2.2204e-13             0
 Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
 Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1   -1.8087e-09             0
+Alpha 18O CO3-2/H2O(l)                            1   -1.6693e-09             0
 Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
 Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
-Alpha 13C CH4(aq)/CO2(aq)                         1    3.9968e-12             0
-Alpha 14C CH4(aq)/CO2(aq)                         1   -8.2157e-12             0
+Alpha 13C CH4(aq)/CO2(aq)                         1    1.1102e-12             0
+Alpha 14C CH4(aq)/CO2(aq)                         1    9.3259e-12             0
 Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
 Alpha 13C Calcite/CO2(aq)                    1.0107        10.641        10.641
 Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
@@ -25156,16 +25146,16 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.989      Charge balance
-                                       pe  =  -2.167      Adjusted to redox equilibrium
+                                       pe  =  -2.171      Adjusted to redox equilibrium
                         Activity of water  =   0.998
                  Ionic strength (mol/kgw)  =   7.138e-03
                        Mass of water (kg)  =   9.971e-01
                  Total alkalinity (eq/kg)  =   4.902e-03
                        Total CO2 (mol/kg)  =   5.840e-03
                          Temperature (°C)  =  25.00
-                  Electrical balance (eq)  =   5.891e-13
+                  Electrical balance (eq)  =   6.467e-13
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
-                               Iterations  =  98
+                               Iterations  = 103 (204 overall)
                                   Total H  = 1.110126e+02
                                   Total O  = 5.540996e+01
 
@@ -25177,8 +25167,8 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
    H3O+            1.111e-07   1.027e-07    -6.954    -6.989    -0.034      0.00
    OH-             1.063e-07   9.713e-08    -6.973    -7.013    -0.039     (0)  
    H2O             5.556e+01   9.980e-01     1.745    -0.001     0.000     18.07
-C(-4)         6.711e-18
-   CH4             6.711e-18   6.722e-18   -17.173   -17.172     0.001     (0)  
+C(-4)         7.243e-18
+   CH4             7.243e-18   7.255e-18   -17.140   -17.139     0.001     (0)  
 C(4)          5.840e-03
    HCO3-           4.703e-03   4.303e-03    -2.328    -2.366    -0.039     (0)  
    CO2             9.958e-04   9.974e-04    -3.002    -3.001     0.001     (0)  
@@ -25207,13 +25197,13 @@ Ca            2.451e-03
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    Ca[13C]O3       6.097e-08   6.107e-08    -7.215    -7.214     0.001     (0)  
    CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-H(0)          3.232e-13
-   H2              1.616e-13   1.619e-13   -12.792   -12.791     0.001     (0)  
+H(0)          3.294e-13
+   H2              1.647e-13   1.650e-13   -12.783   -12.783     0.001     (0)  
 O(0)          0.000e+00
-   O2              0.000e+00   0.000e+00   -66.801   -66.800     0.001     (0)  
-   O[18O]          0.000e+00   0.000e+00   -69.200   -69.199     0.001     (0)  
-[13C](-4)     7.439e-20
-   [13C]H4         7.439e-20   7.451e-20   -19.128   -19.128     0.001     (0)  
+   O2              0.000e+00   0.000e+00   -66.817   -66.817     0.001     (0)  
+   O[18O]          0.000e+00   0.000e+00   -69.216   -69.216     0.001     (0)  
+[13C](-4)     8.029e-20
+   [13C]H4         8.029e-20   8.042e-20   -19.095   -19.095     0.001     (0)  
 [13C](4)      6.520e-05
    H[13C]O3-       5.259e-05   4.811e-05    -4.279    -4.318    -0.039     (0)  
    [13C]O2         1.104e-05   1.106e-05    -4.957    -4.956     0.001     (0)  
@@ -25232,8 +25222,8 @@ O(0)          0.000e+00
    H[13C][18O]2O-   2.093e-10   1.915e-10    -9.679    -9.718    -0.039     (0)  
    H[13C]O[18O]2-   2.093e-10   1.915e-10    -9.679    -9.718    -0.039     (0)  
    [13C]O2[18O]-2   1.872e-10   1.311e-10    -9.728    -9.882    -0.155     (0)  
-[14C](-4)     3.929e-33
-   [14C]H4         3.929e-33   3.935e-33   -32.406   -32.405     0.001     (0)  
+[14C](-4)     4.240e-33
+   [14C]H4         4.240e-33   4.247e-33   -32.373   -32.372     0.001     (0)  
 [14C](4)      3.468e-18
    H[14C]O3-       2.801e-18   2.563e-18   -17.553   -17.591    -0.039     (0)  
    [14C]O2         5.829e-19   5.839e-19   -18.234   -18.234     0.001     (0)  
@@ -25262,22 +25252,22 @@ O(0)          0.000e+00
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
 [18O](0)      0.000e+00
-   O[18O]          0.000e+00   0.000e+00   -69.200   -69.199     0.001     (0)  
-   [18O]2          0.000e+00   0.000e+00   -72.201   -72.200     0.001     (0)  
+   O[18O]          0.000e+00   0.000e+00   -69.216   -69.216     0.001     (0)  
+   [18O]2          0.000e+00   0.000e+00   -72.217   -72.217     0.001     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
   [13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
-  [13C]H4(g)      -16.27    -19.13   -2.86  [13C]H4
+  [13C]H4(g)      -16.23    -19.09   -2.86  [13C]H4
   [13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
   [13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
   [14C][18O]2(g)  -22.13    -23.63   -1.50  [14C][18O]2
-  [14C]H4(g)      -29.55    -32.41   -2.86  [14C]H4
+  [14C]H4(g)      -29.51    -32.37   -2.86  [14C]H4
   [14C]O2(g)      -16.77    -18.23   -1.47  [14C]O2
   [14C]O[18O](g)  -19.15    -20.93   -1.79  [14C]O[18O]
-  [18O]2(g)       -69.91    -72.20   -2.29  [18O]2
+  [18O]2(g)       -69.93    -72.22   -2.29  [18O]2
   C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
   Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
   Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
@@ -25291,14 +25281,14 @@ O(0)          0.000e+00
   CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
   CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
   Calcite          -0.01     -8.49   -8.48  CaCO3
-  CH4(g)          -14.31    -17.17   -2.86  CH4
+  CH4(g)          -14.28    -17.14   -2.86  CH4
   CO2(g)           -1.53     -3.00   -1.47  CO2
   CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-  H2(g)            -9.64    -12.79   -3.15  H2
+  H2(g)            -9.63    -12.78   -3.15  H2
   H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
   H2O(g)           -1.51     -0.00    1.51  H2O
-  O2(g)           -63.91    -66.80   -2.89  O2
-  O[18O](g)       -66.61    -69.50   -2.89  O[18O]
+  O2(g)           -63.92    -66.82   -2.89  O2
+  O[18O](g)       -66.62    -69.52   -2.89  O[18O]
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -25407,14 +25397,14 @@ Calcite                                     5.00e-04
 Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
 Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
 Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1   -3.4417e-12             0
+Alpha 18O HCO3-/H2O(l)                            1   -7.6605e-12             0
 Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
 Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1   -1.6593e-09             0
+Alpha 18O CO3-2/H2O(l)                            1   -1.5878e-09             0
 Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
 Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
-Alpha 13C CH4(aq)/CO2(aq)                         1   -8.8818e-13             0
-Alpha 14C CH4(aq)/CO2(aq)                         1   -2.1427e-11             0
+Alpha 13C CH4(aq)/CO2(aq)                         1    5.9952e-12             0
+Alpha 14C CH4(aq)/CO2(aq)                         1    1.7764e-12             0
 Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
 Alpha 13C Calcite/CO2(aq)                    1.0107        10.641        10.641
 Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
@@ -25432,16 +25422,16 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.989      Charge balance
-                                       pe  =  -2.188      Adjusted to redox equilibrium
+                                       pe  =  -2.182      Adjusted to redox equilibrium
                         Activity of water  =   0.998
                  Ionic strength (mol/kgw)  =   7.138e-03
                        Mass of water (kg)  =   9.971e-01
                  Total alkalinity (eq/kg)  =   4.902e-03
                        Total CO2 (mol/kg)  =   5.840e-03
                          Temperature (°C)  =  25.00
-                  Electrical balance (eq)  =   5.891e-13
+                  Electrical balance (eq)  =   6.467e-13
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
-                               Iterations  = 115 (417 overall)
+                               Iterations  = 106 (207 overall)
                                   Total H  = 1.110126e+02
                                   Total O  = 5.540996e+01
 
@@ -25453,8 +25443,8 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
    H3O+            1.111e-07   1.027e-07    -6.954    -6.989    -0.034      0.00
    OH-             1.063e-07   9.713e-08    -6.973    -7.013    -0.039     (0)  
    H2O             5.556e+01   9.980e-01     1.745    -0.001     0.000     18.07
-C(-4)         9.738e-18
-   CH4             9.738e-18   9.754e-18   -17.012   -17.011     0.001     (0)  
+C(-4)         8.863e-18
+   CH4             8.863e-18   8.877e-18   -17.052   -17.052     0.001     (0)  
 C(4)          5.840e-03
    HCO3-           4.703e-03   4.303e-03    -2.328    -2.366    -0.039     (0)  
    CO2             9.958e-04   9.974e-04    -3.002    -3.001     0.001     (0)  
@@ -25483,13 +25473,13 @@ Ca            2.451e-03
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    Ca[13C]O3       6.097e-08   6.107e-08    -7.215    -7.214     0.001     (0)  
    CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-H(0)          3.547e-13
-   H2              1.774e-13   1.777e-13   -12.751   -12.750     0.001     (0)  
+H(0)          3.465e-13
+   H2              1.732e-13   1.735e-13   -12.761   -12.761     0.001     (0)  
 O(0)          0.000e+00
-   O2              0.000e+00   0.000e+00   -66.882   -66.881     0.001     (0)  
-   O[18O]          0.000e+00   0.000e+00   -69.281   -69.280     0.001     (0)  
-[13C](-4)     1.079e-19
-   [13C]H4         1.079e-19   1.081e-19   -18.967   -18.966     0.001     (0)  
+   O2              0.000e+00   0.000e+00   -66.861   -66.860     0.001     (0)  
+   O[18O]          0.000e+00   0.000e+00   -69.260   -69.259     0.001     (0)  
+[13C](-4)     9.824e-20
+   [13C]H4         9.824e-20   9.840e-20   -19.008   -19.007     0.001     (0)  
 [13C](4)      6.520e-05
    H[13C]O3-       5.259e-05   4.811e-05    -4.279    -4.318    -0.039     (0)  
    [13C]O2         1.104e-05   1.106e-05    -4.957    -4.956     0.001     (0)  
@@ -25508,8 +25498,8 @@ O(0)          0.000e+00
    H[13C][18O]2O-   2.093e-10   1.915e-10    -9.679    -9.718    -0.039     (0)  
    H[13C]O[18O]2-   2.093e-10   1.915e-10    -9.679    -9.718    -0.039     (0)  
    [13C]O2[18O]-2   1.872e-10   1.311e-10    -9.728    -9.882    -0.155     (0)  
-[14C](-4)     5.252e-33
-   [14C]H4         5.252e-33   5.260e-33   -32.280   -32.279     0.001     (0)  
+[14C](-4)     4.779e-33
+   [14C]H4         4.779e-33   4.787e-33   -32.321   -32.320     0.001     (0)  
 [14C](4)      3.195e-18
    H[14C]O3-       2.581e-18   2.361e-18   -17.588   -17.627    -0.039     (0)  
    [14C]O2         5.370e-19   5.379e-19   -18.270   -18.269     0.001     (0)  
@@ -25538,22 +25528,22 @@ O(0)          0.000e+00
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
 [18O](0)      0.000e+00
-   O[18O]          0.000e+00   0.000e+00   -69.281   -69.280     0.001     (0)  
-   [18O]2          0.000e+00   0.000e+00   -72.282   -72.281     0.001     (0)  
+   O[18O]          0.000e+00   0.000e+00   -69.260   -69.259     0.001     (0)  
+   [18O]2          0.000e+00   0.000e+00   -72.261   -72.260     0.001     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
   [13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
-  [13C]H4(g)      -16.11    -18.97   -2.86  [13C]H4
+  [13C]H4(g)      -16.15    -19.01   -2.86  [13C]H4
   [13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
   [13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
   [14C][18O]2(g)  -22.17    -23.67   -1.50  [14C][18O]2
-  [14C]H4(g)      -29.42    -32.28   -2.86  [14C]H4
+  [14C]H4(g)      -29.46    -32.32   -2.86  [14C]H4
   [14C]O2(g)      -16.80    -18.27   -1.47  [14C]O2
   [14C]O[18O](g)  -19.18    -20.97   -1.79  [14C]O[18O]
-  [18O]2(g)       -69.99    -72.28   -2.29  [18O]2
+  [18O]2(g)       -69.97    -72.26   -2.29  [18O]2
   C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
   Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
   Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
@@ -25567,14 +25557,14 @@ O(0)          0.000e+00
   CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
   CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
   Calcite          -0.01     -8.49   -8.48  CaCO3
-  CH4(g)          -14.15    -17.01   -2.86  CH4
+  CH4(g)          -14.19    -17.05   -2.86  CH4
   CO2(g)           -1.53     -3.00   -1.47  CO2
   CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-  H2(g)            -9.60    -12.75   -3.15  H2
+  H2(g)            -9.61    -12.76   -3.15  H2
   H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
   H2O(g)           -1.51     -0.00    1.51  H2O
-  O2(g)           -63.99    -66.88   -2.89  O2
-  O[18O](g)       -66.69    -69.58   -2.89  O[18O]
+  O2(g)           -63.97    -66.86   -2.89  O2
+  O[18O](g)       -66.67    -69.56   -2.89  O[18O]
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -25655,7 +25645,7 @@ Calcite                                     5.00e-04
 
      R(18O)              	 1.99521e-03	        -4.9833  permil    
      R(13C)              	 1.11646e-02	        -1.3971  permil    
-     R(14C)              	 5.03991e-16	       0.042861  pmc       
+     R(14C)              	 5.03992e-16	       0.042861  pmc       
      R(18O) H2O(l)       	 1.99520e-03	        -4.9848  permil    
      R(18O) OH-          	 1.92124e-03	        -41.872  permil    
      R(18O) H3O+         	 2.04134e-03	         18.023  permil    
@@ -25683,14 +25673,14 @@ Calcite                                     5.00e-04
 Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
 Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
 Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1    8.8818e-13             0
+Alpha 18O HCO3-/H2O(l)                            1   -1.3323e-12             0
 Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
 Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1   -1.5585e-09             0
+Alpha 18O CO3-2/H2O(l)                            1   -1.6924e-09             0
 Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
 Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
-Alpha 13C CH4(aq)/CO2(aq)                         1   -1.7764e-12             0
-Alpha 14C CH4(aq)/CO2(aq)                         1             0             0
+Alpha 13C CH4(aq)/CO2(aq)                         1    1.1324e-11             0
+Alpha 14C CH4(aq)/CO2(aq)                         1     4.885e-12             0
 Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
 Alpha 13C Calcite/CO2(aq)                    1.0107        10.641        10.641
 Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
@@ -25708,16 +25698,16 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.989      Charge balance
-                                       pe  =  -2.243      Adjusted to redox equilibrium
+                                       pe  =  -2.231      Adjusted to redox equilibrium
                         Activity of water  =   0.998
                  Ionic strength (mol/kgw)  =   7.138e-03
                        Mass of water (kg)  =   9.971e-01
                  Total alkalinity (eq/kg)  =   4.902e-03
                        Total CO2 (mol/kg)  =   5.840e-03
                          Temperature (°C)  =  25.00
-                  Electrical balance (eq)  =   5.891e-13
+                  Electrical balance (eq)  =   6.468e-13
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
-                               Iterations  = 112 (213 overall)
+                               Iterations  =  91
                                   Total H  = 1.110126e+02
                                   Total O  = 5.540996e+01
 
@@ -25729,8 +25719,8 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
    H3O+            1.111e-07   1.027e-07    -6.954    -6.989    -0.034      0.00
    OH-             1.063e-07   9.713e-08    -6.973    -7.013    -0.039     (0)  
    H2O             5.556e+01   9.980e-01     1.745    -0.001     0.000     18.07
-C(-4)         2.686e-17
-   CH4             2.686e-17   2.691e-17   -16.571   -16.570     0.001     (0)  
+C(-4)         2.189e-17
+   CH4             2.189e-17   2.192e-17   -16.660   -16.659     0.001     (0)  
 C(4)          5.840e-03
    HCO3-           4.703e-03   4.303e-03    -2.328    -2.366    -0.039     (0)  
    CO2             9.958e-04   9.974e-04    -3.002    -3.001     0.001     (0)  
@@ -25759,13 +25749,13 @@ Ca            2.451e-03
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    Ca[13C]O3       6.097e-08   6.107e-08    -7.215    -7.214     0.001     (0)  
    CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-H(0)          4.572e-13
-   H2              2.286e-13   2.290e-13   -12.641   -12.640     0.001     (0)  
+H(0)          4.343e-13
+   H2              2.172e-13   2.175e-13   -12.663   -12.663     0.001     (0)  
 O(0)          0.000e+00
-   O2              0.000e+00   0.000e+00   -67.102   -67.101     0.001     (0)  
-   O[18O]          0.000e+00   0.000e+00   -69.501   -69.500     0.001     (0)  
-[13C](-4)     2.978e-19
-   [13C]H4         2.978e-19   2.983e-19   -18.526   -18.525     0.001     (0)  
+   O2              0.000e+00   0.000e+00   -67.057   -67.057     0.001     (0)  
+   O[18O]          0.000e+00   0.000e+00   -69.456   -69.456     0.001     (0)  
+[13C](-4)     2.426e-19
+   [13C]H4         2.426e-19   2.430e-19   -18.615   -18.614     0.001     (0)  
 [13C](4)      6.520e-05
    H[13C]O3-       5.259e-05   4.811e-05    -4.279    -4.318    -0.039     (0)  
    [13C]O2         1.104e-05   1.106e-05    -4.957    -4.956     0.001     (0)  
@@ -25784,8 +25774,8 @@ O(0)          0.000e+00
    H[13C][18O]2O-   2.094e-10   1.915e-10    -9.679    -9.718    -0.039     (0)  
    H[13C]O[18O]2-   2.094e-10   1.915e-10    -9.679    -9.718    -0.039     (0)  
    [13C]O2[18O]-2   1.872e-10   1.311e-10    -9.728    -9.882    -0.155     (0)  
-[14C](-4)     1.335e-32
-   [14C]H4         1.335e-32   1.337e-32   -31.875   -31.874     0.001     (0)  
+[14C](-4)     1.087e-32
+   [14C]H4         1.087e-32   1.089e-32   -31.964   -31.963     0.001     (0)  
 [14C](4)      2.943e-18
    H[14C]O3-       2.377e-18   2.175e-18   -17.624   -17.663    -0.039     (0)  
    [14C]O2         4.947e-19   4.955e-19   -18.306   -18.305     0.001     (0)  
@@ -25814,22 +25804,22 @@ O(0)          0.000e+00
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
 [18O](0)      0.000e+00
-   O[18O]          0.000e+00   0.000e+00   -69.501   -69.500     0.001     (0)  
-   [18O]2          0.000e+00   0.000e+00   -72.502   -72.501     0.001     (0)  
+   O[18O]          0.000e+00   0.000e+00   -69.456   -69.456     0.001     (0)  
+   [18O]2          0.000e+00   0.000e+00   -72.457   -72.457     0.001     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
   [13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
-  [13C]H4(g)      -15.67    -18.53   -2.86  [13C]H4
+  [13C]H4(g)      -15.75    -18.61   -2.86  [13C]H4
   [13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
   [13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
   [14C][18O]2(g)  -22.20    -23.70   -1.50  [14C][18O]2
-  [14C]H4(g)      -29.01    -31.87   -2.86  [14C]H4
+  [14C]H4(g)      -29.10    -31.96   -2.86  [14C]H4
   [14C]O2(g)      -16.84    -18.30   -1.47  [14C]O2
   [14C]O[18O](g)  -19.22    -21.00   -1.79  [14C]O[18O]
-  [18O]2(g)       -70.21    -72.50   -2.29  [18O]2
+  [18O]2(g)       -70.17    -72.46   -2.29  [18O]2
   C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
   Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
   Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
@@ -25843,14 +25833,14 @@ O(0)          0.000e+00
   CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
   CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
   Calcite          -0.01     -8.49   -8.48  CaCO3
-  CH4(g)          -13.71    -16.57   -2.86  CH4
+  CH4(g)          -13.80    -16.66   -2.86  CH4
   CO2(g)           -1.53     -3.00   -1.47  CO2
   CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-  H2(g)            -9.49    -12.64   -3.15  H2
+  H2(g)            -9.51    -12.66   -3.15  H2
   H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
   H2O(g)           -1.51     -0.00    1.51  H2O
-  O2(g)           -64.21    -67.10   -2.89  O2
-  O[18O](g)       -66.91    -69.80   -2.89  O[18O]
+  O2(g)           -64.16    -67.06   -2.89  O2
+  O[18O](g)       -66.86    -69.76   -2.89  O[18O]
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -25959,14 +25949,14 @@ Calcite                                     5.00e-04
 Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
 Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
 Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1   -5.4401e-12             0
+Alpha 18O HCO3-/H2O(l)                            1    -4.774e-12             0
 Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
 Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1   -1.6269e-09             0
+Alpha 18O CO3-2/H2O(l)                            1   -1.7084e-09             0
 Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
 Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
-Alpha 13C CH4(aq)/CO2(aq)                         1   -8.1046e-12             0
-Alpha 14C CH4(aq)/CO2(aq)                         1   -5.9952e-12             0
+Alpha 13C CH4(aq)/CO2(aq)                         1   -1.9984e-12             0
+Alpha 14C CH4(aq)/CO2(aq)                         1    4.2188e-12             0
 Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
 Alpha 13C Calcite/CO2(aq)                    1.0107        10.641        10.641
 Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
@@ -25984,16 +25974,16 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.989      Charge balance
-                                       pe  =  -2.244      Adjusted to redox equilibrium
+                                       pe  =  -2.233      Adjusted to redox equilibrium
                         Activity of water  =   0.998
                  Ionic strength (mol/kgw)  =   7.138e-03
                        Mass of water (kg)  =   9.971e-01
                  Total alkalinity (eq/kg)  =   4.902e-03
                        Total CO2 (mol/kg)  =   5.840e-03
                          Temperature (°C)  =  25.00
-                  Electrical balance (eq)  =   5.891e-13
+                  Electrical balance (eq)  =   6.467e-13
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
-                               Iterations  =  63
+                               Iterations  =  74 (175 overall)
                                   Total H  = 1.110126e+02
                                   Total O  = 5.540996e+01
 
@@ -26005,8 +25995,8 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
    H3O+            1.111e-07   1.027e-07    -6.954    -6.989    -0.034      0.00
    OH-             1.063e-07   9.713e-08    -6.973    -7.013    -0.039     (0)  
    H2O             5.556e+01   9.980e-01     1.745    -0.001     0.000     18.07
-C(-4)         2.776e-17
-   CH4             2.776e-17   2.781e-17   -16.557   -16.556     0.001     (0)  
+C(-4)         2.260e-17
+   CH4             2.260e-17   2.264e-17   -16.646   -16.645     0.001     (0)  
 C(4)          5.840e-03
    HCO3-           4.703e-03   4.303e-03    -2.328    -2.366    -0.039     (0)  
    CO2             9.958e-04   9.974e-04    -3.002    -3.001     0.001     (0)  
@@ -26035,13 +26025,13 @@ Ca            2.451e-03
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    Ca[13C]O3       6.097e-08   6.107e-08    -7.215    -7.214     0.001     (0)  
    CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-H(0)          4.609e-13
-   H2              2.305e-13   2.308e-13   -12.637   -12.637     0.001     (0)  
+H(0)          4.378e-13
+   H2              2.189e-13   2.193e-13   -12.660   -12.659     0.001     (0)  
 O(0)          0.000e+00
-   O2              0.000e+00   0.000e+00   -67.109   -67.108     0.001     (0)  
-   O[18O]          0.000e+00   0.000e+00   -69.508   -69.507     0.001     (0)  
-[13C](-4)     3.077e-19
-   [13C]H4         3.077e-19   3.082e-19   -18.512   -18.511     0.001     (0)  
+   O2              0.000e+00   0.000e+00   -67.064   -67.064     0.001     (0)  
+   O[18O]          0.000e+00   0.000e+00   -69.463   -69.463     0.001     (0)  
+[13C](-4)     2.506e-19
+   [13C]H4         2.506e-19   2.510e-19   -18.601   -18.600     0.001     (0)  
 [13C](4)      6.520e-05
    H[13C]O3-       5.259e-05   4.811e-05    -4.279    -4.318    -0.039     (0)  
    [13C]O2         1.104e-05   1.106e-05    -4.957    -4.956     0.001     (0)  
@@ -26060,8 +26050,8 @@ O(0)          0.000e+00
    H[13C][18O]2O-   2.094e-10   1.915e-10    -9.679    -9.718    -0.039     (0)  
    H[13C]O[18O]2-   2.094e-10   1.915e-10    -9.679    -9.718    -0.039     (0)  
    [13C]O2[18O]-2   1.872e-10   1.311e-10    -9.728    -9.882    -0.155     (0)  
-[14C](-4)     1.270e-32
-   [14C]H4         1.270e-32   1.273e-32   -31.896   -31.895     0.001     (0)  
+[14C](-4)     1.034e-32
+   [14C]H4         1.034e-32   1.036e-32   -31.985   -31.985     0.001     (0)  
 [14C](4)      2.711e-18
    H[14C]O3-       2.190e-18   2.004e-18   -17.660   -17.698    -0.039     (0)  
    [14C]O2         4.557e-19   4.565e-19   -18.341   -18.341     0.001     (0)  
@@ -26090,22 +26080,22 @@ O(0)          0.000e+00
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
 [18O](0)      0.000e+00
-   O[18O]          0.000e+00   0.000e+00   -69.508   -69.507     0.001     (0)  
-   [18O]2          0.000e+00   0.000e+00   -72.509   -72.508     0.001     (0)  
+   O[18O]          0.000e+00   0.000e+00   -69.463   -69.463     0.001     (0)  
+   [18O]2          0.000e+00   0.000e+00   -72.464   -72.464     0.001     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
   [13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
-  [13C]H4(g)      -15.65    -18.51   -2.86  [13C]H4
+  [13C]H4(g)      -15.74    -18.60   -2.86  [13C]H4
   [13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
   [13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
   [14C][18O]2(g)  -22.24    -23.74   -1.50  [14C][18O]2
-  [14C]H4(g)      -29.04    -31.90   -2.86  [14C]H4
+  [14C]H4(g)      -29.12    -31.98   -2.86  [14C]H4
   [14C]O2(g)      -16.87    -18.34   -1.47  [14C]O2
   [14C]O[18O](g)  -19.25    -21.04   -1.79  [14C]O[18O]
-  [18O]2(g)       -70.22    -72.51   -2.29  [18O]2
+  [18O]2(g)       -70.17    -72.46   -2.29  [18O]2
   C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
   Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
   Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
@@ -26119,14 +26109,14 @@ O(0)          0.000e+00
   CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
   CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
   Calcite          -0.01     -8.49   -8.48  CaCO3
-  CH4(g)          -13.70    -16.56   -2.86  CH4
+  CH4(g)          -13.79    -16.65   -2.86  CH4
   CO2(g)           -1.53     -3.00   -1.47  CO2
   CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-  H2(g)            -9.49    -12.64   -3.15  H2
+  H2(g)            -9.51    -12.66   -3.15  H2
   H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
   H2O(g)           -1.51     -0.00    1.51  H2O
-  O2(g)           -64.22    -67.11   -2.89  O2
-  O[18O](g)       -66.92    -69.81   -2.89  O[18O]
+  O2(g)           -64.17    -67.06   -2.89  O2
+  O[18O](g)       -66.87    -69.76   -2.89  O[18O]
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -26215,7 +26205,7 @@ Calcite                                     5.00e-04
      R(14C) CO2(aq)      	 4.21613e-16	       0.035855  pmc       
      R(18O) CO2(aq)      	 2.07917e-03	          36.89  permil    
      R(18O) HCO3-        	 1.99520e-03	        -4.9846  permil    
-     R(13C) HCO3-        	 1.11811e-02	       0.083255  permil    
+     R(13C) HCO3-        	 1.11811e-02	       0.083254  permil    
      R(14C) HCO3-        	 4.28981e-16	       0.036481  pmc       
      R(18O) CO3-2        	 1.99520e-03	        -4.9846  permil    
      R(13C) CO3-2        	 1.11651e-02	         -1.352  permil    
@@ -26235,14 +26225,14 @@ Calcite                                     5.00e-04
 Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
 Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
 Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1   -2.5535e-12             0
+Alpha 18O HCO3-/H2O(l)                            1   -3.2196e-12             0
 Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
 Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1   -1.6813e-09             0
+Alpha 18O CO3-2/H2O(l)                            1   -1.7832e-09             0
 Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
 Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
-Alpha 13C CH4(aq)/CO2(aq)                         1   -1.2212e-12             0
-Alpha 14C CH4(aq)/CO2(aq)                         1     4.885e-12             0
+Alpha 13C CH4(aq)/CO2(aq)                         1    4.4409e-12             0
+Alpha 14C CH4(aq)/CO2(aq)                         1    5.9952e-12             0
 Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
 Alpha 13C Calcite/CO2(aq)                    1.0107        10.641        10.641
 Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
@@ -26260,16 +26250,16 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.989      Charge balance
-                                       pe  =  -2.273      Adjusted to redox equilibrium
+                                       pe  =  -2.269      Adjusted to redox equilibrium
                         Activity of water  =   0.998
                  Ionic strength (mol/kgw)  =   7.138e-03
                        Mass of water (kg)  =   9.971e-01
                  Total alkalinity (eq/kg)  =   4.902e-03
                        Total CO2 (mol/kg)  =   5.840e-03
                          Temperature (°C)  =  25.00
-                  Electrical balance (eq)  =   5.891e-13
+                  Electrical balance (eq)  =   6.468e-13
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
-                               Iterations  = 115 (216 overall)
+                               Iterations  =  51
                                   Total H  = 1.110126e+02
                                   Total O  = 5.540996e+01
 
@@ -26281,8 +26271,8 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
    H3O+            1.111e-07   1.027e-07    -6.954    -6.989    -0.034      0.00
    OH-             1.063e-07   9.713e-08    -6.973    -7.013    -0.039     (0)  
    H2O             5.556e+01   9.980e-01     1.745    -0.001     0.000     18.07
-C(-4)         4.735e-17
-   CH4             4.735e-17   4.743e-17   -16.325   -16.324     0.001     (0)  
+C(-4)         4.329e-17
+   CH4             4.329e-17   4.336e-17   -16.364   -16.363     0.001     (0)  
 C(4)          5.840e-03
    HCO3-           4.703e-03   4.303e-03    -2.328    -2.366    -0.039     (0)  
    CO2             9.958e-04   9.974e-04    -3.002    -3.001     0.001     (0)  
@@ -26311,13 +26301,13 @@ Ca            2.451e-03
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    Ca[13C]O3       6.097e-08   6.107e-08    -7.215    -7.214     0.001     (0)  
    CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-H(0)          5.267e-13
-   H2              2.634e-13   2.638e-13   -12.579   -12.579     0.001     (0)  
+H(0)          5.151e-13
+   H2              2.575e-13   2.580e-13   -12.589   -12.588     0.001     (0)  
 O(0)          0.000e+00
-   O2              0.000e+00   0.000e+00   -67.225   -67.224     0.001     (0)  
-   O[18O]          0.000e+00   0.000e+00   -69.624   -69.623     0.001     (0)  
-[13C](-4)     5.248e-19
-   [13C]H4         5.248e-19   5.257e-19   -18.280   -18.279     0.001     (0)  
+   O2              0.000e+00   0.000e+00   -67.206   -67.205     0.001     (0)  
+   O[18O]          0.000e+00   0.000e+00   -69.605   -69.604     0.001     (0)  
+[13C](-4)     4.798e-19
+   [13C]H4         4.798e-19   4.806e-19   -18.319   -18.318     0.001     (0)  
 [13C](4)      6.520e-05
    H[13C]O3-       5.259e-05   4.811e-05    -4.279    -4.318    -0.039     (0)  
    [13C]O2         1.104e-05   1.106e-05    -4.957    -4.956     0.001     (0)  
@@ -26336,8 +26326,8 @@ O(0)          0.000e+00
    H[13C][18O]2O-   2.094e-10   1.915e-10    -9.679    -9.718    -0.039     (0)  
    H[13C]O[18O]2-   2.094e-10   1.915e-10    -9.679    -9.718    -0.039     (0)  
    [13C]O2[18O]-2   1.872e-10   1.311e-10    -9.728    -9.882    -0.155     (0)  
-[14C](-4)     1.996e-32
-   [14C]H4         1.996e-32   2.000e-32   -31.700   -31.699     0.001     (0)  
+[14C](-4)     1.825e-32
+   [14C]H4         1.825e-32   1.828e-32   -31.739   -31.738     0.001     (0)  
 [14C](4)      2.498e-18
    H[14C]O3-       2.018e-18   1.846e-18   -17.695   -17.734    -0.039     (0)  
    [14C]O2         4.198e-19   4.205e-19   -18.377   -18.376     0.001     (0)  
@@ -26366,22 +26356,22 @@ O(0)          0.000e+00
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
 [18O](0)      0.000e+00
-   O[18O]          0.000e+00   0.000e+00   -69.624   -69.623     0.001     (0)  
-   [18O]2          0.000e+00   0.000e+00   -72.625   -72.624     0.001     (0)  
+   O[18O]          0.000e+00   0.000e+00   -69.605   -69.604     0.001     (0)  
+   [18O]2          0.000e+00   0.000e+00   -72.606   -72.605     0.001     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
   [13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
-  [13C]H4(g)      -15.42    -18.28   -2.86  [13C]H4
+  [13C]H4(g)      -15.46    -18.32   -2.86  [13C]H4
   [13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
   [13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
   [14C][18O]2(g)  -22.27    -23.78   -1.50  [14C][18O]2
-  [14C]H4(g)      -28.84    -31.70   -2.86  [14C]H4
+  [14C]H4(g)      -28.88    -31.74   -2.86  [14C]H4
   [14C]O2(g)      -16.91    -18.38   -1.47  [14C]O2
   [14C]O[18O](g)  -19.29    -21.08   -1.79  [14C]O[18O]
-  [18O]2(g)       -70.33    -72.62   -2.29  [18O]2
+  [18O]2(g)       -70.31    -72.60   -2.29  [18O]2
   C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
   Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
   Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
@@ -26395,14 +26385,14 @@ O(0)          0.000e+00
   CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
   CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
   Calcite          -0.01     -8.49   -8.48  CaCO3
-  CH4(g)          -13.46    -16.32   -2.86  CH4
+  CH4(g)          -13.50    -16.36   -2.86  CH4
   CO2(g)           -1.53     -3.00   -1.47  CO2
   CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-  H2(g)            -9.43    -12.58   -3.15  H2
+  H2(g)            -9.44    -12.59   -3.15  H2
   H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
   H2O(g)           -1.51     -0.00    1.51  H2O
-  O2(g)           -64.33    -67.22   -2.89  O2
-  O[18O](g)       -67.03    -69.92   -2.89  O[18O]
+  O2(g)           -64.31    -67.20   -2.89  O2
+  O[18O](g)       -67.01    -69.90   -2.89  O[18O]
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -26511,14 +26501,14 @@ Calcite                                     5.00e-04
 Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
 Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
 Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1    1.7764e-12             0
+Alpha 18O HCO3-/H2O(l)                            1   -4.5519e-12             0
 Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
 Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1    -1.635e-09             0
+Alpha 18O CO3-2/H2O(l)                            1   -1.6693e-09             0
 Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
 Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
-Alpha 13C CH4(aq)/CO2(aq)                         1    4.4409e-12             0
-Alpha 14C CH4(aq)/CO2(aq)                         1    1.0436e-11             0
+Alpha 13C CH4(aq)/CO2(aq)                         1    1.3323e-12             0
+Alpha 14C CH4(aq)/CO2(aq)                         1    3.3307e-12             0
 Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
 Alpha 13C Calcite/CO2(aq)                    1.0107        10.641        10.641
 Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
@@ -26536,16 +26526,16 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.989      Charge balance
-                                       pe  =  -2.309      Adjusted to redox equilibrium
+                                       pe  =  -2.300      Adjusted to redox equilibrium
                         Activity of water  =   0.998
                  Ionic strength (mol/kgw)  =   7.138e-03
                        Mass of water (kg)  =   9.971e-01
                  Total alkalinity (eq/kg)  =   4.902e-03
                        Total CO2 (mol/kg)  =   5.840e-03
                          Temperature (°C)  =  25.00
-                  Electrical balance (eq)  =   5.891e-13
+                  Electrical balance (eq)  =   6.468e-13
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
-                               Iterations  =  75 (176 overall)
+                               Iterations  = 159 (260 overall)
                                   Total H  = 1.110126e+02
                                   Total O  = 5.540996e+01
 
@@ -26557,8 +26547,8 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
    H3O+            1.111e-07   1.027e-07    -6.954    -6.989    -0.034      0.00
    OH-             1.063e-07   9.713e-08    -6.973    -7.013    -0.039     (0)  
    H2O             5.556e+01   9.980e-01     1.745    -0.001     0.000     18.07
-C(-4)         9.146e-17
-   CH4             9.146e-17   9.161e-17   -16.039   -16.038     0.001     (0)  
+C(-4)         7.737e-17
+   CH4             7.737e-17   7.750e-17   -16.111   -16.111     0.001     (0)  
 C(4)          5.840e-03
    HCO3-           4.703e-03   4.303e-03    -2.328    -2.366    -0.039     (0)  
    CO2             9.958e-04   9.974e-04    -3.002    -3.001     0.001     (0)  
@@ -26587,13 +26577,13 @@ Ca            2.451e-03
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    Ca[13C]O3       6.097e-08   6.107e-08    -7.215    -7.214     0.001     (0)  
    CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-H(0)          6.210e-13
-   H2              3.105e-13   3.110e-13   -12.508   -12.507     0.001     (0)  
+H(0)          5.955e-13
+   H2              2.978e-13   2.983e-13   -12.526   -12.525     0.001     (0)  
 O(0)          0.000e+00
-   O2              0.000e+00   0.000e+00   -67.368   -67.367     0.001     (0)  
-   O[18O]          0.000e+00   0.000e+00   -69.767   -69.766     0.001     (0)  
-[13C](-4)     1.014e-18
-   [13C]H4         1.014e-18   1.015e-18   -17.994   -17.993     0.001     (0)  
+   O2              0.000e+00   0.000e+00   -67.332   -67.331     0.001     (0)  
+   O[18O]          0.000e+00   0.000e+00   -69.731   -69.730     0.001     (0)  
+[13C](-4)     8.577e-19
+   [13C]H4         8.577e-19   8.591e-19   -18.067   -18.066     0.001     (0)  
 [13C](4)      6.520e-05
    H[13C]O3-       5.259e-05   4.811e-05    -4.279    -4.318    -0.039     (0)  
    [13C]O2         1.104e-05   1.106e-05    -4.957    -4.956     0.001     (0)  
@@ -26612,8 +26602,8 @@ O(0)          0.000e+00
    H[13C][18O]2O-   2.094e-10   1.915e-10    -9.679    -9.718    -0.039     (0)  
    H[13C]O[18O]2-   2.094e-10   1.915e-10    -9.679    -9.718    -0.039     (0)  
    [13C]O2[18O]-2   1.872e-10   1.311e-10    -9.728    -9.882    -0.155     (0)  
-[14C](-4)     3.552e-32
-   [14C]H4         3.552e-32   3.558e-32   -31.449   -31.449     0.001     (0)  
+[14C](-4)     3.005e-32
+   [14C]H4         3.005e-32   3.010e-32   -31.522   -31.521     0.001     (0)  
 [14C](4)      2.301e-18
    H[14C]O3-       1.859e-18   1.701e-18   -17.731   -17.769    -0.039     (0)  
    [14C]O2         3.868e-19   3.874e-19   -18.413   -18.412     0.001     (0)  
@@ -26642,22 +26632,22 @@ O(0)          0.000e+00
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
 [18O](0)      0.000e+00
-   O[18O]          0.000e+00   0.000e+00   -69.767   -69.766     0.001     (0)  
-   [18O]2          0.000e+00   0.000e+00   -72.768   -72.767     0.001     (0)  
+   O[18O]          0.000e+00   0.000e+00   -69.731   -69.730     0.001     (0)  
+   [18O]2          0.000e+00   0.000e+00   -72.732   -72.731     0.001     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
   [13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
-  [13C]H4(g)      -15.13    -17.99   -2.86  [13C]H4
+  [13C]H4(g)      -15.21    -18.07   -2.86  [13C]H4
   [13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
   [13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
   [14C][18O]2(g)  -22.31    -23.81   -1.50  [14C][18O]2
-  [14C]H4(g)      -28.59    -31.45   -2.86  [14C]H4
+  [14C]H4(g)      -28.66    -31.52   -2.86  [14C]H4
   [14C]O2(g)      -16.94    -18.41   -1.47  [14C]O2
   [14C]O[18O](g)  -19.32    -21.11   -1.79  [14C]O[18O]
-  [18O]2(g)       -70.48    -72.77   -2.29  [18O]2
+  [18O]2(g)       -70.44    -72.73   -2.29  [18O]2
   C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
   Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
   Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
@@ -26671,14 +26661,14 @@ O(0)          0.000e+00
   CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
   CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
   Calcite          -0.01     -8.49   -8.48  CaCO3
-  CH4(g)          -13.18    -16.04   -2.86  CH4
+  CH4(g)          -13.25    -16.11   -2.86  CH4
   CO2(g)           -1.53     -3.00   -1.47  CO2
   CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-  H2(g)            -9.36    -12.51   -3.15  H2
+  H2(g)            -9.38    -12.53   -3.15  H2
   H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
   H2O(g)           -1.51     -0.00    1.51  H2O
-  O2(g)           -64.47    -67.37   -2.89  O2
-  O[18O](g)       -67.17    -70.07   -2.89  O[18O]
+  O2(g)           -64.44    -67.33   -2.89  O2
+  O[18O](g)       -67.14    -70.03   -2.89  O[18O]
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -26787,14 +26777,14 @@ Calcite                                     5.00e-04
 Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
 Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
 Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1   -6.9944e-12             0
+Alpha 18O HCO3-/H2O(l)                            1    6.6613e-13             0
 Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
 Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1   -1.5581e-09             0
+Alpha 18O CO3-2/H2O(l)                            1   -1.6439e-09             0
 Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
 Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
-Alpha 13C CH4(aq)/CO2(aq)                         1    7.1054e-12             0
-Alpha 14C CH4(aq)/CO2(aq)                         1     1.954e-11             0
+Alpha 13C CH4(aq)/CO2(aq)                         1   -7.2164e-12             0
+Alpha 14C CH4(aq)/CO2(aq)                         1   -1.5432e-11             0
 Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
 Alpha 13C Calcite/CO2(aq)                    1.0107        10.641        10.641
 Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
@@ -26812,16 +26802,16 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.989      Charge balance
-                                       pe  =  -2.318      Adjusted to redox equilibrium
+                                       pe  =  -2.294      Adjusted to redox equilibrium
                         Activity of water  =   0.998
                  Ionic strength (mol/kgw)  =   7.138e-03
                        Mass of water (kg)  =   9.971e-01
                  Total alkalinity (eq/kg)  =   4.902e-03
                        Total CO2 (mol/kg)  =   5.840e-03
                          Temperature (°C)  =  25.00
-                  Electrical balance (eq)  =   5.891e-13
+                  Electrical balance (eq)  =   6.471e-13
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
-                               Iterations  = 125 (226 overall)
+                               Iterations  =  48
                                   Total H  = 1.110126e+02
                                   Total O  = 5.540996e+01
 
@@ -26833,8 +26823,8 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
    H3O+            1.111e-07   1.027e-07    -6.954    -6.989    -0.034      0.00
    OH-             1.063e-07   9.713e-08    -6.973    -7.013    -0.039     (0)  
    H2O             5.556e+01   9.980e-01     1.745    -0.001     0.000     18.07
-C(-4)         1.086e-16
-   CH4             1.086e-16   1.088e-16   -15.964   -15.964     0.001     (0)  
+C(-4)         6.950e-17
+   CH4             6.950e-17   6.961e-17   -16.158   -16.157     0.001     (0)  
 C(4)          5.840e-03
    HCO3-           4.703e-03   4.303e-03    -2.328    -2.366    -0.039     (0)  
    CO2             9.958e-04   9.974e-04    -3.002    -3.001     0.001     (0)  
@@ -26863,13 +26853,13 @@ Ca            2.451e-03
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    Ca[13C]O3       6.097e-08   6.107e-08    -7.215    -7.214     0.001     (0)  
    CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-H(0)          6.482e-13
-   H2              3.241e-13   3.246e-13   -12.489   -12.489     0.001     (0)  
+H(0)          5.798e-13
+   H2              2.899e-13   2.904e-13   -12.538   -12.537     0.001     (0)  
 O(0)          0.000e+00
-   O2              0.000e+00   0.000e+00   -67.405   -67.405     0.001     (0)  
-   O[18O]          0.000e+00   0.000e+00   -69.804   -69.804     0.001     (0)  
-[13C](-4)     1.204e-18
-   [13C]H4         1.204e-18   1.206e-18   -17.920   -17.919     0.001     (0)  
+   O2              0.000e+00   0.000e+00   -67.308   -67.308     0.001     (0)  
+   O[18O]          0.000e+00   0.000e+00   -69.707   -69.707     0.001     (0)  
+[13C](-4)     7.704e-19
+   [13C]H4         7.704e-19   7.717e-19   -18.113   -18.113     0.001     (0)  
 [13C](4)      6.520e-05
    H[13C]O3-       5.259e-05   4.811e-05    -4.279    -4.318    -0.039     (0)  
    [13C]O2         1.104e-05   1.106e-05    -4.957    -4.956     0.001     (0)  
@@ -26888,8 +26878,8 @@ O(0)          0.000e+00
    H[13C][18O]2O-   2.094e-10   1.915e-10    -9.679    -9.718    -0.039     (0)  
    H[13C]O[18O]2-   2.094e-10   1.915e-10    -9.679    -9.718    -0.039     (0)  
    [13C]O2[18O]-2   1.872e-10   1.311e-10    -9.728    -9.882    -0.155     (0)  
-[14C](-4)     3.885e-32
-   [14C]H4         3.885e-32   3.891e-32   -31.411   -31.410     0.001     (0)  
+[14C](-4)     2.487e-32
+   [14C]H4         2.487e-32   2.491e-32   -31.604   -31.604     0.001     (0)  
 [14C](4)      2.120e-18
    H[14C]O3-       1.712e-18   1.567e-18   -17.766   -17.805    -0.039     (0)  
    [14C]O2         3.563e-19   3.569e-19   -18.448   -18.447     0.001     (0)  
@@ -26918,22 +26908,22 @@ O(0)          0.000e+00
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
 [18O](0)      0.000e+00
-   O[18O]          0.000e+00   0.000e+00   -69.804   -69.804     0.001     (0)  
-   [18O]2          0.000e+00   0.000e+00   -72.805   -72.805     0.001     (0)  
+   O[18O]          0.000e+00   0.000e+00   -69.707   -69.707     0.001     (0)  
+   [18O]2          0.000e+00   0.000e+00   -72.708   -72.708     0.001     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
   [13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
-  [13C]H4(g)      -15.06    -17.92   -2.86  [13C]H4
+  [13C]H4(g)      -15.25    -18.11   -2.86  [13C]H4
   [13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
   [13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
   [14C][18O]2(g)  -22.34    -23.85   -1.50  [14C][18O]2
-  [14C]H4(g)      -28.55    -31.41   -2.86  [14C]H4
+  [14C]H4(g)      -28.74    -31.60   -2.86  [14C]H4
   [14C]O2(g)      -16.98    -18.45   -1.47  [14C]O2
   [14C]O[18O](g)  -19.36    -21.15   -1.79  [14C]O[18O]
-  [18O]2(g)       -70.51    -72.80   -2.29  [18O]2
+  [18O]2(g)       -70.42    -72.71   -2.29  [18O]2
   C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
   Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
   Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
@@ -26947,14 +26937,14 @@ O(0)          0.000e+00
   CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
   CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
   Calcite          -0.01     -8.49   -8.48  CaCO3
-  CH4(g)          -13.10    -15.96   -2.86  CH4
+  CH4(g)          -13.30    -16.16   -2.86  CH4
   CO2(g)           -1.53     -3.00   -1.47  CO2
   CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-  H2(g)            -9.34    -12.49   -3.15  H2
+  H2(g)            -9.39    -12.54   -3.15  H2
   H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
   H2O(g)           -1.51     -0.00    1.51  H2O
-  O2(g)           -64.51    -67.40   -2.89  O2
-  O[18O](g)       -67.21    -70.10   -2.89  O[18O]
+  O2(g)           -64.42    -67.31   -2.89  O2
+  O[18O](g)       -67.12    -70.01   -2.89  O[18O]
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -27063,14 +27053,14 @@ Calcite                                     5.00e-04
 Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
 Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
 Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1    -4.996e-12             0
+Alpha 18O HCO3-/H2O(l)                            1   -1.9984e-12             0
 Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
 Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1   -1.5767e-09             0
+Alpha 18O CO3-2/H2O(l)                            1   -1.6609e-09             0
 Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
 Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
-Alpha 13C CH4(aq)/CO2(aq)                         1   -7.2164e-12             0
-Alpha 14C CH4(aq)/CO2(aq)                         1   -2.9976e-12             0
+Alpha 13C CH4(aq)/CO2(aq)                         1    8.8818e-12             0
+Alpha 14C CH4(aq)/CO2(aq)                         1   -1.1324e-11             0
 Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
 Alpha 13C Calcite/CO2(aq)                    1.0107        10.641        10.641
 Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
@@ -27088,16 +27078,16 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.989      Charge balance
-                                       pe  =  -2.310      Adjusted to redox equilibrium
+                                       pe  =  -2.292      Adjusted to redox equilibrium
                         Activity of water  =   0.998
                  Ionic strength (mol/kgw)  =   7.138e-03
                        Mass of water (kg)  =   9.971e-01
                  Total alkalinity (eq/kg)  =   4.902e-03
                        Total CO2 (mol/kg)  =   5.840e-03
                          Temperature (°C)  =  25.00
-                  Electrical balance (eq)  =   5.891e-13
+                  Electrical balance (eq)  =   6.471e-13
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
-                               Iterations  = 112 (213 overall)
+                               Iterations  =  68
                                   Total H  = 1.110126e+02
                                   Total O  = 5.540996e+01
 
@@ -27109,8 +27099,8 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
    H3O+            1.111e-07   1.027e-07    -6.954    -6.989    -0.034      0.00
    OH-             1.063e-07   9.713e-08    -6.973    -7.013    -0.039     (0)  
    H2O             5.556e+01   9.980e-01     1.745    -0.001     0.000     18.07
-C(-4)         9.291e-17
-   CH4             9.291e-17   9.307e-17   -16.032   -16.031     0.001     (0)  
+C(-4)         6.669e-17
+   CH4             6.669e-17   6.680e-17   -16.176   -16.175     0.001     (0)  
 C(4)          5.840e-03
    HCO3-           4.703e-03   4.303e-03    -2.328    -2.366    -0.039     (0)  
    CO2             9.958e-04   9.974e-04    -3.002    -3.001     0.001     (0)  
@@ -27139,13 +27129,13 @@ Ca            2.451e-03
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    Ca[13C]O3       6.097e-08   6.107e-08    -7.215    -7.214     0.001     (0)  
    CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-H(0)          6.234e-13
-   H2              3.117e-13   3.122e-13   -12.506   -12.506     0.001     (0)  
+H(0)          5.738e-13
+   H2              2.869e-13   2.874e-13   -12.542   -12.542     0.001     (0)  
 O(0)          0.000e+00
-   O2              0.000e+00   0.000e+00   -67.371   -67.371     0.001     (0)  
-   O[18O]          0.000e+00   0.000e+00   -69.770   -69.770     0.001     (0)  
-[13C](-4)     1.030e-18
-   [13C]H4         1.030e-18   1.032e-18   -17.987   -17.986     0.001     (0)  
+   O2              0.000e+00   0.000e+00   -67.299   -67.299     0.001     (0)  
+   O[18O]          0.000e+00   0.000e+00   -69.698   -69.698     0.001     (0)  
+[13C](-4)     7.392e-19
+   [13C]H4         7.392e-19   7.404e-19   -18.131   -18.131     0.001     (0)  
 [13C](4)      6.520e-05
    H[13C]O3-       5.259e-05   4.811e-05    -4.279    -4.318    -0.039     (0)  
    [13C]O2         1.104e-05   1.106e-05    -4.957    -4.956     0.001     (0)  
@@ -27164,8 +27154,8 @@ O(0)          0.000e+00
    H[13C][18O]2O-   2.094e-10   1.915e-10    -9.679    -9.718    -0.039     (0)  
    H[13C]O[18O]2-   2.094e-10   1.915e-10    -9.679    -9.718    -0.039     (0)  
    [13C]O2[18O]-2   1.872e-10   1.311e-10    -9.728    -9.882    -0.155     (0)  
-[14C](-4)     3.063e-32
-   [14C]H4         3.063e-32   3.068e-32   -31.514   -31.513     0.001     (0)  
+[14C](-4)     2.198e-32
+   [14C]H4         2.198e-32   2.202e-32   -31.658   -31.657     0.001     (0)  
 [14C](4)      1.953e-18
    H[14C]O3-       1.577e-18   1.443e-18   -17.802   -17.841    -0.039     (0)  
    [14C]O2         3.282e-19   3.288e-19   -18.484   -18.483     0.001     (0)  
@@ -27194,22 +27184,22 @@ O(0)          0.000e+00
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
 [18O](0)      0.000e+00
-   O[18O]          0.000e+00   0.000e+00   -69.770   -69.770     0.001     (0)  
-   [18O]2          0.000e+00   0.000e+00   -72.771   -72.771     0.001     (0)  
+   O[18O]          0.000e+00   0.000e+00   -69.698   -69.698     0.001     (0)  
+   [18O]2          0.000e+00   0.000e+00   -72.699   -72.699     0.001     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
   [13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
-  [13C]H4(g)      -15.13    -17.99   -2.86  [13C]H4
+  [13C]H4(g)      -15.27    -18.13   -2.86  [13C]H4
   [13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
   [13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
   [14C][18O]2(g)  -22.38    -23.88   -1.50  [14C][18O]2
-  [14C]H4(g)      -28.65    -31.51   -2.86  [14C]H4
+  [14C]H4(g)      -28.80    -31.66   -2.86  [14C]H4
   [14C]O2(g)      -17.01    -18.48   -1.47  [14C]O2
   [14C]O[18O](g)  -19.40    -21.18   -1.79  [14C]O[18O]
-  [18O]2(g)       -70.48    -72.77   -2.29  [18O]2
+  [18O]2(g)       -70.41    -72.70   -2.29  [18O]2
   C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
   Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
   Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
@@ -27223,14 +27213,14 @@ O(0)          0.000e+00
   CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
   CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
   Calcite          -0.01     -8.49   -8.48  CaCO3
-  CH4(g)          -13.17    -16.03   -2.86  CH4
+  CH4(g)          -13.32    -16.18   -2.86  CH4
   CO2(g)           -1.53     -3.00   -1.47  CO2
   CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-  H2(g)            -9.36    -12.51   -3.15  H2
+  H2(g)            -9.39    -12.54   -3.15  H2
   H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
   H2O(g)           -1.51     -0.00    1.51  H2O
-  O2(g)           -64.48    -67.37   -2.89  O2
-  O[18O](g)       -67.18    -70.07   -2.89  O[18O]
+  O2(g)           -64.41    -67.30   -2.89  O2
+  O[18O](g)       -67.11    -70.00   -2.89  O[18O]
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -27339,14 +27329,14 @@ Calcite                                     5.00e-04
 Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
 Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
 Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1   -2.7756e-12             0
+Alpha 18O HCO3-/H2O(l)                            1   -4.3299e-12             0
 Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
 Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1   -1.7619e-09             0
+Alpha 18O CO3-2/H2O(l)                            1   -1.8152e-09             0
 Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
 Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
-Alpha 13C CH4(aq)/CO2(aq)                         1     9.992e-12             0
-Alpha 14C CH4(aq)/CO2(aq)                         1     1.843e-11             0
+Alpha 13C CH4(aq)/CO2(aq)                         1   -2.2204e-12             0
+Alpha 14C CH4(aq)/CO2(aq)                         1    2.2204e-13             0
 Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
 Alpha 13C Calcite/CO2(aq)                    1.0107        10.641        10.641
 Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
@@ -27364,16 +27354,16 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.989      Charge balance
-                                       pe  =  -2.327      Adjusted to redox equilibrium
+                                       pe  =  -2.315      Adjusted to redox equilibrium
                         Activity of water  =   0.998
                  Ionic strength (mol/kgw)  =   7.138e-03
                        Mass of water (kg)  =   9.971e-01
                  Total alkalinity (eq/kg)  =   4.902e-03
                        Total CO2 (mol/kg)  =   5.840e-03
                          Temperature (°C)  =  25.00
-                  Electrical balance (eq)  =   5.891e-13
+                  Electrical balance (eq)  =   6.471e-13
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
-                               Iterations  =  51
+                               Iterations  = 130 (231 overall)
                                   Total H  = 1.110126e+02
                                   Total O  = 5.540996e+01
 
@@ -27385,8 +27375,8 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
    H3O+            1.111e-07   1.027e-07    -6.954    -6.989    -0.034      0.00
    OH-             1.063e-07   9.713e-08    -6.973    -7.013    -0.039     (0)  
    H2O             5.556e+01   9.980e-01     1.745    -0.001     0.000     18.07
-C(-4)         1.279e-16
-   CH4             1.279e-16   1.281e-16   -15.893   -15.892     0.001     (0)  
+C(-4)         1.024e-16
+   CH4             1.024e-16   1.026e-16   -15.990   -15.989     0.001     (0)  
 C(4)          5.840e-03
    HCO3-           4.703e-03   4.303e-03    -2.328    -2.366    -0.039     (0)  
    CO2             9.958e-04   9.974e-04    -3.002    -3.001     0.001     (0)  
@@ -27415,13 +27405,13 @@ Ca            2.451e-03
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    Ca[13C]O3       6.097e-08   6.107e-08    -7.215    -7.214     0.001     (0)  
    CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-H(0)          6.753e-13
-   H2              3.376e-13   3.382e-13   -12.472   -12.471     0.001     (0)  
+H(0)          6.387e-13
+   H2              3.194e-13   3.199e-13   -12.496   -12.495     0.001     (0)  
 O(0)          0.000e+00
-   O2              0.000e+00   0.000e+00   -67.441   -67.440     0.001     (0)  
-   O[18O]          0.000e+00   0.000e+00   -69.840   -69.839     0.001     (0)  
-[13C](-4)     1.418e-18
-   [13C]H4         1.418e-18   1.420e-18   -17.848   -17.848     0.001     (0)  
+   O2              0.000e+00   0.000e+00   -67.392   -67.392     0.001     (0)  
+   O[18O]          0.000e+00   0.000e+00   -69.791   -69.791     0.001     (0)  
+[13C](-4)     1.135e-18
+   [13C]H4         1.135e-18   1.137e-18   -17.945   -17.944     0.001     (0)  
 [13C](4)      6.520e-05
    H[13C]O3-       5.259e-05   4.811e-05    -4.279    -4.318    -0.039     (0)  
    [13C]O2         1.104e-05   1.106e-05    -4.957    -4.956     0.001     (0)  
@@ -27440,8 +27430,8 @@ O(0)          0.000e+00
    H[13C][18O]2O-   2.094e-10   1.915e-10    -9.679    -9.718    -0.039     (0)  
    H[13C]O[18O]2-   2.094e-10   1.915e-10    -9.679    -9.718    -0.039     (0)  
    [13C]O2[18O]-2   1.872e-10   1.311e-10    -9.728    -9.882    -0.155     (0)  
-[14C](-4)     3.884e-32
-   [14C]H4         3.884e-32   3.891e-32   -31.411   -31.410     0.001     (0)  
+[14C](-4)     3.109e-32
+   [14C]H4         3.109e-32   3.114e-32   -31.507   -31.507     0.001     (0)  
 [14C](4)      1.799e-18
    H[14C]O3-       1.453e-18   1.329e-18   -17.838   -17.876    -0.039     (0)  
    [14C]O2         3.024e-19   3.029e-19   -18.519   -18.519     0.001     (0)  
@@ -27470,22 +27460,22 @@ O(0)          0.000e+00
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
 [18O](0)      0.000e+00
-   O[18O]          0.000e+00   0.000e+00   -69.840   -69.839     0.001     (0)  
-   [18O]2          0.000e+00   0.000e+00   -72.841   -72.840     0.001     (0)  
+   O[18O]          0.000e+00   0.000e+00   -69.791   -69.791     0.001     (0)  
+   [18O]2          0.000e+00   0.000e+00   -72.793   -72.792     0.001     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
   [13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
-  [13C]H4(g)      -14.99    -17.85   -2.86  [13C]H4
+  [13C]H4(g)      -15.08    -17.94   -2.86  [13C]H4
   [13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
   [13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
   [14C][18O]2(g)  -22.42    -23.92   -1.50  [14C][18O]2
-  [14C]H4(g)      -28.55    -31.41   -2.86  [14C]H4
+  [14C]H4(g)      -28.65    -31.51   -2.86  [14C]H4
   [14C]O2(g)      -17.05    -18.52   -1.47  [14C]O2
   [14C]O[18O](g)  -19.43    -21.22   -1.79  [14C]O[18O]
-  [18O]2(g)       -70.55    -72.84   -2.29  [18O]2
+  [18O]2(g)       -70.50    -72.79   -2.29  [18O]2
   C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
   Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
   Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
@@ -27499,14 +27489,14 @@ O(0)          0.000e+00
   CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
   CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
   Calcite          -0.01     -8.49   -8.48  CaCO3
-  CH4(g)          -13.03    -15.89   -2.86  CH4
+  CH4(g)          -13.13    -15.99   -2.86  CH4
   CO2(g)           -1.53     -3.00   -1.47  CO2
   CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-  H2(g)            -9.32    -12.47   -3.15  H2
+  H2(g)            -9.34    -12.49   -3.15  H2
   H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
   H2O(g)           -1.51     -0.00    1.51  H2O
-  O2(g)           -64.55    -67.44   -2.89  O2
-  O[18O](g)       -67.25    -70.14   -2.89  O[18O]
+  O2(g)           -64.50    -67.39   -2.89  O2
+  O[18O](g)       -67.20    -70.09   -2.89  O[18O]
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -27615,14 +27605,14 @@ Calcite                                     5.00e-04
 Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
 Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
 Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1   -3.8858e-12             0
+Alpha 18O HCO3-/H2O(l)                            1   -2.2204e-12             0
 Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
 Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1   -1.7341e-09             0
+Alpha 18O CO3-2/H2O(l)                            1   -1.7542e-09             0
 Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
 Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
-Alpha 13C CH4(aq)/CO2(aq)                         1    1.0214e-11             0
-Alpha 14C CH4(aq)/CO2(aq)                         1    8.2157e-12             0
+Alpha 13C CH4(aq)/CO2(aq)                         1    8.8818e-13             0
+Alpha 14C CH4(aq)/CO2(aq)                         1    8.8818e-13             0
 Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
 Alpha 13C Calcite/CO2(aq)                    1.0107        10.641        10.641
 Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
@@ -27640,16 +27630,16 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.989      Charge balance
-                                       pe  =  -2.337      Adjusted to redox equilibrium
+                                       pe  =  -2.320      Adjusted to redox equilibrium
                         Activity of water  =   0.998
                  Ionic strength (mol/kgw)  =   7.138e-03
                        Mass of water (kg)  =   9.971e-01
                  Total alkalinity (eq/kg)  =   4.902e-03
                        Total CO2 (mol/kg)  =   5.840e-03
                          Temperature (°C)  =  25.00
-                  Electrical balance (eq)  =   5.891e-13
+                  Electrical balance (eq)  =   6.471e-13
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
-                               Iterations  =  52
+                               Iterations  = 106 (207 overall)
                                   Total H  = 1.110126e+02
                                   Total O  = 5.540996e+01
 
@@ -27661,8 +27651,8 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
    H3O+            1.111e-07   1.027e-07    -6.954    -6.989    -0.034      0.00
    OH-             1.063e-07   9.713e-08    -6.973    -7.013    -0.039     (0)  
    H2O             5.556e+01   9.980e-01     1.745    -0.001     0.000     18.07
-C(-4)         1.521e-16
-   CH4             1.521e-16   1.524e-16   -15.818   -15.817     0.001     (0)  
+C(-4)         1.109e-16
+   CH4             1.109e-16   1.111e-16   -15.955   -15.954     0.001     (0)  
 C(4)          5.840e-03
    HCO3-           4.703e-03   4.303e-03    -2.328    -2.366    -0.039     (0)  
    CO2             9.958e-04   9.974e-04    -3.002    -3.001     0.001     (0)  
@@ -27691,13 +27681,13 @@ Ca            2.451e-03
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    Ca[13C]O3       6.097e-08   6.107e-08    -7.215    -7.214     0.001     (0)  
    CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-H(0)          7.052e-13
-   H2              3.526e-13   3.532e-13   -12.453   -12.452     0.001     (0)  
+H(0)          6.517e-13
+   H2              3.258e-13   3.264e-13   -12.487   -12.486     0.001     (0)  
 O(0)          0.000e+00
-   O2              0.000e+00   0.000e+00   -67.478   -67.478     0.001     (0)  
-   O[18O]          0.000e+00   0.000e+00   -69.877   -69.877     0.001     (0)  
-[13C](-4)     1.686e-18
-   [13C]H4         1.686e-18   1.689e-18   -17.773   -17.772     0.001     (0)  
+   O2              0.000e+00   0.000e+00   -67.410   -67.409     0.001     (0)  
+   O[18O]          0.000e+00   0.000e+00   -69.809   -69.808     0.001     (0)  
+[13C](-4)     1.230e-18
+   [13C]H4         1.230e-18   1.232e-18   -17.910   -17.910     0.001     (0)  
 [13C](4)      6.520e-05
    H[13C]O3-       5.259e-05   4.811e-05    -4.279    -4.318    -0.039     (0)  
    [13C]O2         1.104e-05   1.106e-05    -4.957    -4.956     0.001     (0)  
@@ -27716,8 +27706,8 @@ O(0)          0.000e+00
    H[13C][18O]2O-   2.094e-10   1.915e-10    -9.679    -9.718    -0.039     (0)  
    H[13C]O[18O]2-   2.094e-10   1.915e-10    -9.679    -9.718    -0.039     (0)  
    [13C]O2[18O]-2   1.872e-10   1.311e-10    -9.728    -9.882    -0.155     (0)  
-[14C](-4)     4.256e-32
-   [14C]H4         4.256e-32   4.263e-32   -31.371   -31.370     0.001     (0)  
+[14C](-4)     3.103e-32
+   [14C]H4         3.103e-32   3.108e-32   -31.508   -31.508     0.001     (0)  
 [14C](4)      1.657e-18
    H[14C]O3-       1.339e-18   1.225e-18   -17.873   -17.912    -0.039     (0)  
    [14C]O2         2.786e-19   2.790e-19   -18.555   -18.554     0.001     (0)  
@@ -27746,22 +27736,22 @@ O(0)          0.000e+00
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
 [18O](0)      0.000e+00
-   O[18O]          0.000e+00   0.000e+00   -69.877   -69.877     0.001     (0)  
-   [18O]2          0.000e+00   0.000e+00   -72.879   -72.878     0.001     (0)  
+   O[18O]          0.000e+00   0.000e+00   -69.809   -69.808     0.001     (0)  
+   [18O]2          0.000e+00   0.000e+00   -72.810   -72.809     0.001     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
   [13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
-  [13C]H4(g)      -14.91    -17.77   -2.86  [13C]H4
+  [13C]H4(g)      -15.05    -17.91   -2.86  [13C]H4
   [13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
   [13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
   [14C][18O]2(g)  -22.45    -23.95   -1.50  [14C][18O]2
-  [14C]H4(g)      -28.51    -31.37   -2.86  [14C]H4
+  [14C]H4(g)      -28.65    -31.51   -2.86  [14C]H4
   [14C]O2(g)      -17.09    -18.55   -1.47  [14C]O2
   [14C]O[18O](g)  -19.47    -21.25   -1.79  [14C]O[18O]
-  [18O]2(g)       -70.59    -72.88   -2.29  [18O]2
+  [18O]2(g)       -70.52    -72.81   -2.29  [18O]2
   C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
   Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
   Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
@@ -27775,14 +27765,14 @@ O(0)          0.000e+00
   CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
   CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
   Calcite          -0.01     -8.49   -8.48  CaCO3
-  CH4(g)          -12.96    -15.82   -2.86  CH4
+  CH4(g)          -13.09    -15.95   -2.86  CH4
   CO2(g)           -1.53     -3.00   -1.47  CO2
   CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-  H2(g)            -9.30    -12.45   -3.15  H2
+  H2(g)            -9.34    -12.49   -3.15  H2
   H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
   H2O(g)           -1.51     -0.00    1.51  H2O
-  O2(g)           -64.59    -67.48   -2.89  O2
-  O[18O](g)       -67.29    -70.18   -2.89  O[18O]
+  O2(g)           -64.52    -67.41   -2.89  O2
+  O[18O](g)       -67.22    -70.11   -2.89  O[18O]
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -28541,7 +28531,7 @@ Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
 Alpha 18O HCO3-/H2O(l)                            1   -4.5519e-12             0
 Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
 Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1   -1.8096e-09             0
+Alpha 18O CO3-2/H2O(l)                            1   -1.3664e-09             0
 Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
 Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
 
@@ -28580,7 +28570,7 @@ Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
    OH-             3.415e-08   3.176e-08    -7.467    -7.498    -0.032     (0)  
    H2O             5.556e+01   9.980e-01     1.745    -0.001     0.000     18.07
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -122.330  -122.330     0.000     (0)  
+   CH4             0.000e+00   0.000e+00  -122.330  -122.329     0.000     (0)  
 C(4)          4.904e-03
    HCO3-           2.915e-03   2.713e-03    -2.535    -2.567    -0.031     (0)  
    CO2             1.921e-03   1.923e-03    -2.716    -2.716     0.000     (0)  
@@ -28609,12 +28599,12 @@ Ca            1.504e-03
    Ca[13C]O3       8.262e-09   8.270e-09    -8.083    -8.082     0.000     (0)  
    CaCO2[18O]      4.490e-09   4.494e-09    -8.348    -8.347     0.000     (0)  
 H(0)          1.410e-39
-   H2              7.048e-40   7.055e-40   -39.152   -39.152     0.000     (0)  
-O(0)          1.673e-14
-   O2              8.334e-15   8.342e-15   -14.079   -14.079     0.000     (0)  
-   O[18O]          3.326e-17   3.329e-17   -16.478   -16.478     0.000     (0)  
+   H2              7.050e-40   7.058e-40   -39.152   -39.151     0.000     (0)  
+O(0)          1.672e-14
+   O2              8.327e-15   8.336e-15   -14.079   -14.079     0.000     (0)  
+   O[18O]          3.323e-17   3.326e-17   -16.478   -16.478     0.000     (0)  
 [13C](-4)     0.000e+00
-   [13C]H4         0.000e+00   0.000e+00  -124.292  -124.291     0.000     (0)  
+   [13C]H4         0.000e+00   0.000e+00  -124.291  -124.290     0.000     (0)  
 [13C](4)      5.391e-05
    H[13C]O3-       3.215e-05   2.993e-05    -4.493    -4.524    -0.031     (0)  
    [13C]O2         2.101e-05   2.103e-05    -4.678    -4.677     0.000     (0)  
@@ -28633,7 +28623,7 @@ O(0)          1.673e-14
    H[13C][18O]O[18O]-   1.280e-10   1.191e-10    -9.893    -9.924    -0.031     (0)  
    [13C][18O]2     9.082e-11   9.091e-11   -10.042   -10.041     0.000     (0)  
 [14C](-4)     0.000e+00
-   [14C]H4         0.000e+00   0.000e+00  -134.417  -134.416     0.000     (0)  
+   [14C]H4         0.000e+00   0.000e+00  -134.416  -134.416     0.000     (0)  
 [14C](4)      4.061e-15
    H[14C]O3-       2.430e-15   2.262e-15   -14.614   -14.645    -0.031     (0)  
    [14C]O2         1.574e-15   1.576e-15   -14.803   -14.802     0.000     (0)  
@@ -28657,9 +28647,9 @@ O(0)          1.673e-14
    HC[18O]O2-      5.816e-06   5.413e-06    -5.235    -5.267    -0.031     (0)  
    HCO[18O]O-      5.816e-06   5.413e-06    -5.235    -5.267    -0.031     (0)  
    HCO2[18O]-      5.816e-06   5.413e-06    -5.235    -5.267    -0.031     (0)  
-[18O](0)      3.332e-17
-   O[18O]          3.326e-17   3.329e-17   -16.478   -16.478     0.000     (0)  
-   [18O]2          3.318e-20   3.321e-20   -19.479   -19.479     0.000     (0)  
+[18O](0)      3.329e-17
+   O[18O]          3.323e-17   3.326e-17   -16.478   -16.478     0.000     (0)  
+   [18O]2          3.315e-20   3.318e-20   -19.480   -19.479     0.000     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
@@ -28783,10 +28773,10 @@ Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
 Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
 Alpha 18O O2(aq)/H2O(l)                           1   -2.2545e-09             0
 Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1             0             0
+Alpha 18O HCO3-/H2O(l)                            1    2.2204e-13             0
 Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
 Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1   -1.8202e-09             0
+Alpha 18O CO3-2/H2O(l)                            1   -1.4985e-09             0
 Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
 Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
 
@@ -28825,7 +28815,7 @@ Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
    OH-             6.090e-08   5.607e-08    -7.215    -7.251    -0.036     (0)  
    H2O             5.556e+01   9.980e-01     1.745    -0.001     0.000     18.07
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -122.123  -122.122     0.001     (0)  
+   CH4             0.000e+00   0.000e+00  -122.125  -122.124     0.001     (0)  
 C(4)          5.400e-03
    HCO3-           3.868e-03   3.565e-03    -2.413    -2.448    -0.035     (0)  
    CO2             1.430e-03   1.432e-03    -2.845    -2.844     0.001     (0)  
@@ -28855,13 +28845,13 @@ Ca            2.006e-03
    CaHCO[18O]O+    1.383e-07   1.277e-07    -6.859    -6.894    -0.034     (0)  
    Ca[13C]O3       2.442e-08   2.445e-08    -7.612    -7.612     0.001     (0)  
    CaCO2[18O]      1.326e-08   1.328e-08    -7.877    -7.877     0.001     (0)  
-H(0)          1.710e-39
-   H2              8.549e-40   8.560e-40   -39.068   -39.068     0.001     (0)  
-O(0)          1.136e-14
-   O2              5.658e-15   5.666e-15   -14.247   -14.247     0.001     (0)  
-   O[18O]          2.258e-17   2.261e-17   -16.646   -16.646     0.001     (0)  
+H(0)          1.708e-39
+   H2              8.539e-40   8.550e-40   -39.069   -39.068     0.001     (0)  
+O(0)          1.139e-14
+   O2              5.672e-15   5.679e-15   -14.246   -14.246     0.001     (0)  
+   O[18O]          2.263e-17   2.266e-17   -16.645   -16.645     0.001     (0)  
 [13C](-4)     0.000e+00
-   [13C]H4         0.000e+00   0.000e+00  -124.084  -124.083     0.001     (0)  
+   [13C]H4         0.000e+00   0.000e+00  -124.086  -124.085     0.001     (0)  
 [13C](4)      5.947e-05
    H[13C]O3-       4.269e-05   3.935e-05    -4.370    -4.405    -0.035     (0)  
    [13C]O2         1.564e-05   1.566e-05    -4.806    -4.805     0.001     (0)  
@@ -28882,7 +28872,7 @@ O(0)          1.136e-14
    [13C]O2[18O]-2   8.578e-11   6.191e-11   -10.067   -10.208    -0.142     (0)  
    [13C][18O]2     6.763e-11   6.772e-11   -10.170   -10.169     0.001     (0)  
 [14C](-4)     0.000e+00
-   [14C]H4         0.000e+00   0.000e+00  -134.252  -134.251     0.001     (0)  
+   [14C]H4         0.000e+00   0.000e+00  -134.254  -134.254     0.001     (0)  
 [14C](4)      4.061e-15
    H[14C]O3-       2.922e-15   2.694e-15   -14.534   -14.570    -0.035     (0)  
    [14C]O2         1.062e-15   1.063e-15   -14.974   -14.973     0.001     (0)  
@@ -28911,16 +28901,16 @@ O(0)          1.136e-14
    CaHCO2[18O]+    1.383e-07   1.277e-07    -6.859    -6.894    -0.034     (0)  
    CaHCO[18O]O+    1.383e-07   1.277e-07    -6.859    -6.894    -0.034     (0)  
    CaHC[18O]O2+    1.383e-07   1.277e-07    -6.859    -6.894    -0.034     (0)  
-[18O](0)      2.262e-17
-   O[18O]          2.258e-17   2.261e-17   -16.646   -16.646     0.001     (0)  
-   [18O]2          2.252e-20   2.256e-20   -19.647   -19.647     0.001     (0)  
+[18O](0)      2.268e-17
+   O[18O]          2.263e-17   2.266e-17   -16.645   -16.645     0.001     (0)  
+   [18O]2          2.258e-20   2.261e-20   -19.646   -19.646     0.001     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
   [13C][18O]2(g)   -8.70    -10.21   -1.50  [13C][18O]2
-  [13C]H4(g)     -121.22   -124.08   -2.86  [13C]H4
+  [13C]H4(g)     -121.23   -124.09   -2.86  [13C]H4
   [13C]O2(g)       -3.34     -4.81   -1.47  [13C]O2
   [13C]O[18O](g)   -5.72     -7.51   -1.79  [13C]O[18O]
   [14C][18O]2(g)  -18.87    -20.37   -1.50  [14C][18O]2
@@ -29038,12 +29028,12 @@ Calcite                                     5.60e-05
 
 Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
 Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
-Alpha 18O O2(aq)/H2O(l)                           1   -2.2545e-09             0
+Alpha 18O O2(aq)/H2O(l)                           1   -2.2548e-09             0
 Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1   -2.2204e-13             0
+Alpha 18O HCO3-/H2O(l)                            1   -4.4409e-13             0
 Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
 Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1    -1.653e-09             0
+Alpha 18O CO3-2/H2O(l)                            1    -1.715e-09             0
 Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
 Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
 Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
@@ -29063,7 +29053,7 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.989      Charge balance
-                                       pe  =  10.791      Adjusted to redox equilibrium
+                                       pe  =  10.790      Adjusted to redox equilibrium
                         Activity of water  =   0.998
                  Ionic strength (mol/kgw)  =   7.138e-03
                        Mass of water (kg)  =   9.971e-01
@@ -29072,7 +29062,7 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
                          Temperature (°C)  =  25.00
                   Electrical balance (eq)  =   5.094e-13
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
-                               Iterations  =  77
+                               Iterations  =  84
                                   Total H  = 1.110126e+02
                                   Total O  = 5.540996e+01
 
@@ -29085,7 +29075,7 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
    OH-             1.063e-07   9.713e-08    -6.973    -7.013    -0.039     (0)  
    H2O             5.556e+01   9.980e-01     1.745    -0.001     0.000     18.07
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -120.842  -120.842     0.001     (0)  
+   CH4             0.000e+00   0.000e+00  -120.828  -120.827     0.001     (0)  
 C(4)          5.841e-03
    HCO3-           4.704e-03   4.304e-03    -2.328    -2.366    -0.039     (0)  
    CO2             9.959e-04   9.976e-04    -3.002    -3.001     0.001     (0)  
@@ -29114,13 +29104,13 @@ Ca            2.451e-03
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    Ca[13C]O3       6.023e-08   6.033e-08    -7.220    -7.219     0.001     (0)  
    CaCO2[18O]      3.269e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-H(0)          3.910e-39
-   H2              1.955e-39   1.958e-39   -38.709   -38.708     0.001     (0)  
-O(0)          2.171e-15
-   O2              1.081e-15   1.083e-15   -14.966   -14.965     0.001     (0)  
-   O[18O]          4.314e-18   4.321e-18   -17.365   -17.364     0.001     (0)  
+H(0)          3.942e-39
+   H2              1.971e-39   1.974e-39   -38.705   -38.705     0.001     (0)  
+O(0)          2.135e-15
+   O2              1.063e-15   1.065e-15   -14.973   -14.973     0.001     (0)  
+   O[18O]          4.244e-18   4.250e-18   -17.372   -17.372     0.001     (0)  
 [13C](-4)     0.000e+00
-   [13C]H4         0.000e+00   0.000e+00  -122.803  -122.802     0.001     (0)  
+   [13C]H4         0.000e+00   0.000e+00  -122.789  -122.788     0.001     (0)  
 [13C](4)      6.441e-05
    H[13C]O3-       5.195e-05   4.753e-05    -4.284    -4.323    -0.039     (0)  
    [13C]O2         1.090e-05   1.092e-05    -4.962    -4.962     0.001     (0)  
@@ -29140,7 +29130,7 @@ O(0)          2.171e-15
    H[13C]O[18O]2-   2.068e-10   1.892e-10    -9.684    -9.723    -0.039     (0)  
    [13C]O2[18O]-2   1.849e-10   1.295e-10    -9.733    -9.888    -0.155     (0)  
 [14C](-4)     0.000e+00
-   [14C]H4         0.000e+00   0.000e+00  -133.011  -133.010     0.001     (0)  
+   [14C]H4         0.000e+00   0.000e+00  -132.996  -132.996     0.001     (0)  
 [14C](4)      4.023e-15
    H[14C]O3-       3.250e-15   2.973e-15   -14.488   -14.527    -0.039     (0)  
    [14C]O2         6.762e-16   6.773e-16   -15.170   -15.169     0.001     (0)  
@@ -29168,20 +29158,20 @@ O(0)          2.171e-15
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-[18O](0)      4.323e-18
-   O[18O]          4.314e-18   4.321e-18   -17.365   -17.364     0.001     (0)  
-   [18O]2          4.304e-21   4.311e-21   -20.366   -20.365     0.001     (0)  
+[18O](0)      4.252e-18
+   O[18O]          4.244e-18   4.250e-18   -17.372   -17.372     0.001     (0)  
+   [18O]2          4.233e-21   4.240e-21   -20.373   -20.373     0.001     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
   [13C][18O]2(g)   -8.86    -10.36   -1.50  [13C][18O]2
-  [13C]H4(g)     -119.94   -122.80   -2.86  [13C]H4
+  [13C]H4(g)     -119.93   -122.79   -2.86  [13C]H4
   [13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
   [13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
   [14C][18O]2(g)  -19.07    -20.57   -1.50  [14C][18O]2
-  [14C]H4(g)     -130.15   -133.01   -2.86  [14C]H4
+  [14C]H4(g)     -130.14   -133.00   -2.86  [14C]H4
   [14C]O2(g)      -13.70    -15.17   -1.47  [14C]O2
   [14C]O[18O](g)  -16.08    -17.87   -1.79  [14C]O[18O]
   [18O]2(g)       -18.08    -20.37   -2.29  [18O]2
@@ -29198,14 +29188,14 @@ O(0)          2.171e-15
   CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
   CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
   Calcite          -0.01     -8.49   -8.48  CaCO3
-  CH4(g)         -117.98   -120.84   -2.86  CH4
+  CH4(g)         -117.97   -120.83   -2.86  CH4
   CO2(g)           -1.53     -3.00   -1.47  CO2
   CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-  H2(g)           -35.56    -38.71   -3.15  H2
+  H2(g)           -35.55    -38.70   -3.15  H2
   H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
   H2O(g)           -1.51     -0.00    1.51  H2O
-  O2(g)           -12.07    -14.97   -2.89  O2
-  O[18O](g)       -14.77    -17.67   -2.89  O[18O]
+  O2(g)           -12.08    -14.97   -2.89  O2
+  O[18O](g)       -14.78    -17.67   -2.89  O[18O]
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -29297,14 +29287,14 @@ Calcite                                     5.56e-04
 Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
 Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
 Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1   -1.9984e-12             0
+Alpha 18O HCO3-/H2O(l)                            1   -2.2204e-12             0
 Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
 Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1    -1.637e-09             0
+Alpha 18O CO3-2/H2O(l)                            1    -1.702e-09             0
 Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
 Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
-Alpha 13C CH4(aq)/CO2(aq)                         1    1.3323e-11             0
-Alpha 14C CH4(aq)/CO2(aq)                         1    1.1324e-11             0
+Alpha 13C CH4(aq)/CO2(aq)                         1    1.3323e-12             0
+Alpha 14C CH4(aq)/CO2(aq)                         1    -1.521e-11             0
 Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
 Alpha 13C Calcite/CO2(aq)                    1.0107        10.641        10.641
 Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
@@ -29322,14 +29312,14 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.989      Charge balance
-                                       pe  =  -1.460      Adjusted to redox equilibrium
+                                       pe  =  -1.450      Adjusted to redox equilibrium
                         Activity of water  =   0.998
                  Ionic strength (mol/kgw)  =   7.138e-03
                        Mass of water (kg)  =   9.971e-01
                  Total alkalinity (eq/kg)  =   4.902e-03
                        Total CO2 (mol/kg)  =   5.841e-03
                          Temperature (°C)  =  25.00
-                  Electrical balance (eq)  =   4.012e-13
+                  Electrical balance (eq)  =   4.020e-13
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
                                Iterations  =  19
                                   Total H  = 1.110126e+02
@@ -29343,8 +29333,8 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
    H3O+            1.111e-07   1.027e-07    -6.954    -6.989    -0.034      0.00
    OH-             1.063e-07   9.713e-08    -6.973    -7.013    -0.039     (0)  
    H2O             5.556e+01   9.980e-01     1.745    -0.001     0.000     18.07
-C(-4)         1.483e-23
-   CH4             1.483e-23   1.486e-23   -22.829   -22.828     0.001     (0)  
+C(-4)         1.234e-23
+   CH4             1.234e-23   1.236e-23   -22.909   -22.908     0.001     (0)  
 C(4)          5.841e-03
    HCO3-           4.704e-03   4.304e-03    -2.328    -2.366    -0.039     (0)  
    CO2             9.959e-04   9.975e-04    -3.002    -3.001     0.001     (0)  
@@ -29373,13 +29363,13 @@ Ca            2.451e-03
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    Ca[13C]O3       6.028e-08   6.038e-08    -7.220    -7.219     0.001     (0)  
    CaCO2[18O]      3.269e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-H(0)          1.246e-14
-   H2              6.231e-15   6.241e-15   -14.205   -14.205     0.001     (0)  
+H(0)          1.190e-14
+   H2              5.951e-15   5.961e-15   -14.225   -14.225     0.001     (0)  
 O(0)          0.000e+00
-   O2              0.000e+00   0.000e+00   -63.973   -63.972     0.001     (0)  
-   O[18O]          0.000e+00   0.000e+00   -66.372   -66.371     0.001     (0)  
-[13C](-4)     1.626e-25
-   [13C]H4         1.626e-25   1.628e-25   -24.789   -24.788     0.001     (0)  
+   O2              0.000e+00   0.000e+00   -63.933   -63.932     0.001     (0)  
+   O[18O]          0.000e+00   0.000e+00   -66.332   -66.331     0.001     (0)  
+[13C](-4)     1.353e-25
+   [13C]H4         1.353e-25   1.355e-25   -24.869   -24.868     0.001     (0)  
 [13C](4)      6.447e-05
    H[13C]O3-       5.200e-05   4.757e-05    -4.284    -4.323    -0.039     (0)  
    [13C]O2         1.091e-05   1.093e-05    -4.962    -4.961     0.001     (0)  
@@ -29398,8 +29388,8 @@ O(0)          0.000e+00
    H[13C][18O]2O-   2.070e-10   1.894e-10    -9.684    -9.723    -0.039     (0)  
    H[13C]O[18O]2-   2.070e-10   1.894e-10    -9.684    -9.723    -0.039     (0)  
    [13C]O2[18O]-2   1.851e-10   1.297e-10    -9.733    -9.887    -0.155     (0)  
-[14C](-4)     9.285e-36
-   [14C]H4         9.285e-36   9.301e-36   -35.032   -35.031     0.001     (0)  
+[14C](-4)     7.726e-36
+   [14C]H4         7.726e-36   7.738e-36   -35.112   -35.111     0.001     (0)  
 [14C](4)      3.709e-15
    H[14C]O3-       2.996e-15   2.741e-15   -14.523   -14.562    -0.039     (0)  
    [14C]O2         6.234e-16   6.244e-16   -15.205   -15.205     0.001     (0)  
@@ -29428,22 +29418,22 @@ O(0)          0.000e+00
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
 [18O](0)      0.000e+00
-   O[18O]          0.000e+00   0.000e+00   -66.372   -66.371     0.001     (0)  
-   [18O]2          0.000e+00   0.000e+00   -69.373   -69.372     0.001     (0)  
+   O[18O]          0.000e+00   0.000e+00   -66.332   -66.331     0.001     (0)  
+   [18O]2          0.000e+00   0.000e+00   -69.333   -69.332     0.001     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
   [13C][18O]2(g)   -8.86    -10.36   -1.50  [13C][18O]2
-  [13C]H4(g)      -21.93    -24.79   -2.86  [13C]H4
+  [13C]H4(g)      -22.01    -24.87   -2.86  [13C]H4
   [13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
   [13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
   [14C][18O]2(g)  -19.10    -20.60   -1.50  [14C][18O]2
-  [14C]H4(g)      -32.17    -35.03   -2.86  [14C]H4
+  [14C]H4(g)      -32.25    -35.11   -2.86  [14C]H4
   [14C]O2(g)      -13.74    -15.20   -1.47  [14C]O2
   [14C]O[18O](g)  -16.12    -17.90   -1.79  [14C]O[18O]
-  [18O]2(g)       -67.08    -69.37   -2.29  [18O]2
+  [18O]2(g)       -67.04    -69.33   -2.29  [18O]2
   C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
   Ca[13C][18O]3(s) -10.03     -1.87    8.16  Ca[13C][18O]3
   Ca[13C]O2[18O](s)  -4.17      3.53    7.71  Ca[13C]O2[18O]
@@ -29457,14 +29447,14 @@ O(0)          0.000e+00
   CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
   CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
   Calcite          -0.01     -8.49   -8.48  CaCO3
-  CH4(g)          -19.97    -22.83   -2.86  CH4
+  CH4(g)          -20.05    -22.91   -2.86  CH4
   CO2(g)           -1.53     -3.00   -1.47  CO2
   CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-  H2(g)           -11.05    -14.20   -3.15  H2
+  H2(g)           -11.07    -14.22   -3.15  H2
   H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
   H2O(g)           -1.51     -0.00    1.51  H2O
-  O2(g)           -61.08    -63.97   -2.89  O2
-  O[18O](g)       -63.78    -66.67   -2.89  O[18O]
+  O2(g)           -61.04    -63.93   -2.89  O2
+  O[18O](g)       -63.74    -66.63   -2.89  O[18O]
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -29534,17 +29524,17 @@ Calcite                                     1.06e-03
      R(18O) H3O+         	 2.04132e-03	         18.011  permil    
      R(18O) O2(aq)       	 1.99518e-03	        -4.9968  permil    
      R(13C) CO2(aq)      	 1.09684e-02	        -18.949  permil    
-     R(14C) CO2(aq)      	 5.80599e-13	         49.375  pmc       
+     R(14C) CO2(aq)      	 5.80598e-13	         49.375  pmc       
      R(18O) CO2(aq)      	 2.07915e-03	         36.877  permil    
      R(18O) HCO3-        	 1.99518e-03	        -4.9968  permil    
      R(13C) HCO3-        	 1.10638e-02	        -10.413  permil    
      R(14C) HCO3-        	 5.90745e-13	         50.238  pmc       
      R(18O) CO3-2        	 1.99518e-03	        -4.9968  permil    
      R(13C) CO3-2        	 1.10479e-02	        -11.834  permil    
-     R(14C) CO3-2        	 5.89051e-13	         50.094  pmc       
+     R(14C) CO3-2        	 5.89050e-13	         50.094  pmc       
      R(18O) Calcite      	 2.05262e-03	         23.649  permil    
      R(13C) Calcite      	 1.10857e-02	        -8.4535  permil    
-     R(14C) Calcite      	 5.93088e-13	         50.437  pmc       
+     R(14C) Calcite      	 5.93087e-13	         50.437  pmc       
 
 --------------------------------Isotope Alphas---------------------------------
 
@@ -29554,12 +29544,12 @@ Calcite                                     1.06e-03
 
 Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
 Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
-Alpha 18O O2(aq)/H2O(l)                           1   -2.2516e-09             0
+Alpha 18O O2(aq)/H2O(l)                           1   -2.2634e-09             0
 Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1    -4.996e-12             0
+Alpha 18O HCO3-/H2O(l)                            1   -5.4401e-12             0
 Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
 Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1   -1.6414e-09             0
+Alpha 18O CO3-2/H2O(l)                            1   -1.6428e-09             0
 Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
 Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
 Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
@@ -29579,14 +29569,14 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.989      Charge balance
-                                       pe  =  10.997      Adjusted to redox equilibrium
+                                       pe  =  10.952      Adjusted to redox equilibrium
                         Activity of water  =   0.998
                  Ionic strength (mol/kgw)  =   7.138e-03
                        Mass of water (kg)  =   9.971e-01
                  Total alkalinity (eq/kg)  =   4.902e-03
                        Total CO2 (mol/kg)  =   5.840e-03
                          Temperature (°C)  =  25.00
-                  Electrical balance (eq)  =   3.128e-13
+                  Electrical balance (eq)  =   3.402e-13
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
                                Iterations  =  15
                                   Total H  = 1.110126e+02
@@ -29601,7 +29591,7 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
    OH-             1.063e-07   9.713e-08    -6.973    -7.013    -0.039     (0)  
    H2O             5.556e+01   9.980e-01     1.745    -0.001     0.000     18.07
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -122.489  -122.488     0.001     (0)  
+   CH4             0.000e+00   0.000e+00  -122.126  -122.126     0.001     (0)  
 C(4)          5.840e-03
    HCO3-           4.704e-03   4.304e-03    -2.328    -2.366    -0.039     (0)  
    CO2             9.959e-04   9.975e-04    -3.002    -3.001     0.001     (0)  
@@ -29630,13 +29620,13 @@ Ca            2.451e-03
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    Ca[13C]O3       6.033e-08   6.043e-08    -7.219    -7.219     0.001     (0)  
    CaCO2[18O]      3.269e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-H(0)          1.515e-39
-   H2              7.576e-40   7.588e-40   -39.121   -39.120     0.001     (0)  
-O(0)          1.445e-14
-   O2              7.198e-15   7.210e-15   -14.143   -14.142     0.001     (0)  
-   O[18O]          2.872e-17   2.877e-17   -16.542   -16.541     0.001     (0)  
+H(0)          1.867e-39
+   H2              9.335e-40   9.351e-40   -39.030   -39.029     0.001     (0)  
+O(0)          9.519e-15
+   O2              4.741e-15   4.748e-15   -14.324   -14.323     0.001     (0)  
+   O[18O]          1.892e-17   1.895e-17   -16.723   -16.722     0.001     (0)  
 [13C](-4)     0.000e+00
-   [13C]H4         0.000e+00   0.000e+00  -124.449  -124.448     0.001     (0)  
+   [13C]H4         0.000e+00   0.000e+00  -124.086  -124.085     0.001     (0)  
 [13C](4)      6.452e-05
    H[13C]O3-       5.204e-05   4.761e-05    -4.284    -4.322    -0.039     (0)  
    [13C]O2         1.092e-05   1.094e-05    -4.962    -4.961     0.001     (0)  
@@ -29656,7 +29646,7 @@ O(0)          1.445e-14
    H[13C]O[18O]2-   2.072e-10   1.895e-10    -9.684    -9.722    -0.039     (0)  
    [13C]O2[18O]-2   1.853e-10   1.298e-10    -9.732    -9.887    -0.155     (0)  
 [14C](-4)     0.000e+00
-   [14C]H4         0.000e+00   0.000e+00  -134.725  -134.725     0.001     (0)  
+   [14C]H4         0.000e+00   0.000e+00  -134.362  -134.362     0.001     (0)  
 [14C](4)      3.440e-15
    H[14C]O3-       2.779e-15   2.542e-15   -14.556   -14.595    -0.039     (0)  
    [14C]O2         5.782e-16   5.792e-16   -15.238   -15.237     0.001     (0)  
@@ -29684,23 +29674,23 @@ O(0)          1.445e-14
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-[18O](0)      2.878e-17
-   O[18O]          2.872e-17   2.877e-17   -16.542   -16.541     0.001     (0)  
-   [18O]2          2.865e-20   2.870e-20   -19.543   -19.542     0.001     (0)  
+[18O](0)      1.895e-17
+   O[18O]          1.892e-17   1.895e-17   -16.723   -16.722     0.001     (0)  
+   [18O]2          1.887e-20   1.890e-20   -19.724   -19.723     0.001     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
   [13C][18O]2(g)   -8.86    -10.36   -1.50  [13C][18O]2
-  [13C]H4(g)     -121.59   -124.45   -2.86  [13C]H4
+  [13C]H4(g)     -121.23   -124.09   -2.86  [13C]H4
   [13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
   [13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
   [14C][18O]2(g)  -19.13    -20.64   -1.50  [14C][18O]2
-  [14C]H4(g)     -131.86   -134.72   -2.86  [14C]H4
+  [14C]H4(g)     -131.50   -134.36   -2.86  [14C]H4
   [14C]O2(g)      -13.77    -15.24   -1.47  [14C]O2
   [14C]O[18O](g)  -16.15    -17.94   -1.79  [14C]O[18O]
-  [18O]2(g)       -17.25    -19.54   -2.29  [18O]2
+  [18O]2(g)       -17.43    -19.72   -2.29  [18O]2
   C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
   Ca[13C][18O]3(s) -10.03     -1.87    8.16  Ca[13C][18O]3
   Ca[13C]O2[18O](s)  -4.17      3.53    7.71  Ca[13C]O2[18O]
@@ -29714,14 +29704,14 @@ O(0)          1.445e-14
   CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
   CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
   Calcite          -0.01     -8.49   -8.48  CaCO3
-  CH4(g)         -119.63   -122.49   -2.86  CH4
+  CH4(g)         -119.27   -122.13   -2.86  CH4
   CO2(g)           -1.53     -3.00   -1.47  CO2
   CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-  H2(g)           -35.97    -39.12   -3.15  H2
+  H2(g)           -35.88    -39.03   -3.15  H2
   H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
   H2O(g)           -1.51     -0.00    1.51  H2O
-  O2(g)           -11.25    -14.14   -2.89  O2
-  O[18O](g)       -13.95    -16.84   -2.89  O[18O]
+  O2(g)           -11.43    -14.32   -2.89  O2
+  O[18O](g)       -14.13    -17.02   -2.89  O[18O]
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -29791,17 +29781,17 @@ Calcite                                     1.56e-03
      R(18O) H3O+         	 2.04132e-03	         18.011  permil    
      R(18O) O2(aq)       	 1.99518e-03	        -4.9966  permil    
      R(13C) CO2(aq)      	 1.09762e-02	        -18.247  permil    
-     R(14C) CO2(aq)      	 5.41392e-13	         46.041  pmc       
+     R(14C) CO2(aq)      	 5.41391e-13	         46.041  pmc       
      R(18O) CO2(aq)      	 2.07915e-03	         36.877  permil    
      R(18O) HCO3-        	 1.99518e-03	        -4.9966  permil    
      R(13C) HCO3-        	 1.10717e-02	        -9.7061  permil    
-     R(14C) HCO3-        	 5.50853e-13	         46.846  pmc       
+     R(14C) HCO3-        	 5.50852e-13	         46.846  pmc       
      R(18O) CO3-2        	 1.99518e-03	        -4.9966  permil    
      R(13C) CO3-2        	 1.10558e-02	        -11.127  permil    
-     R(14C) CO3-2        	 5.49273e-13	         46.711  pmc       
+     R(14C) CO3-2        	 5.49272e-13	         46.711  pmc       
      R(18O) Calcite      	 2.05262e-03	          23.65  permil    
      R(13C) Calcite      	 1.10936e-02	        -7.7446  permil    
-     R(14C) Calcite      	 5.53037e-13	         47.031  pmc       
+     R(14C) Calcite      	 5.53036e-13	         47.031  pmc       
 
 --------------------------------Isotope Alphas---------------------------------
 
@@ -29811,12 +29801,12 @@ Calcite                                     1.56e-03
 
 Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
 Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
-Alpha 18O O2(aq)/H2O(l)                           1   -2.2702e-09             0
+Alpha 18O O2(aq)/H2O(l)                           1   -2.2818e-09             0
 Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1    4.4409e-13             0
+Alpha 18O HCO3-/H2O(l)                            1   -3.4417e-12             0
 Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
 Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1   -1.6221e-09             0
+Alpha 18O CO3-2/H2O(l)                            1   -1.6194e-09             0
 Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
 Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
 Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
@@ -29836,14 +29826,14 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.989      Charge balance
-                                       pe  =  11.052      Adjusted to redox equilibrium
+                                       pe  =  10.996      Adjusted to redox equilibrium
                         Activity of water  =   0.998
                  Ionic strength (mol/kgw)  =   7.138e-03
                        Mass of water (kg)  =   9.971e-01
                  Total alkalinity (eq/kg)  =   4.902e-03
                        Total CO2 (mol/kg)  =   5.840e-03
                          Temperature (°C)  =  25.00
-                  Electrical balance (eq)  =   3.128e-13
+                  Electrical balance (eq)  =   3.402e-13
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
                                Iterations  =   4
                                   Total H  = 1.110126e+02
@@ -29858,7 +29848,7 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
    OH-             1.063e-07   9.713e-08    -6.973    -7.013    -0.039     (0)  
    H2O             5.556e+01   9.980e-01     1.745    -0.001     0.000     18.07
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -122.926  -122.925     0.001     (0)  
+   CH4             0.000e+00   0.000e+00  -122.482  -122.481     0.001     (0)  
 C(4)          5.840e-03
    HCO3-           4.704e-03   4.303e-03    -2.328    -2.366    -0.039     (0)  
    CO2             9.959e-04   9.975e-04    -3.002    -3.001     0.001     (0)  
@@ -29887,13 +29877,13 @@ Ca            2.451e-03
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    Ca[13C]O3       6.038e-08   6.048e-08    -7.219    -7.218     0.001     (0)  
    CaCO2[18O]      3.269e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-H(0)          1.178e-39
-   H2              5.891e-40   5.900e-40   -39.230   -39.229     0.001     (0)  
-O(0)          2.391e-14
-   O2              1.191e-14   1.193e-14   -13.924   -13.924     0.001     (0)  
-   O[18O]          4.751e-17   4.759e-17   -16.323   -16.323     0.001     (0)  
+H(0)          1.522e-39
+   H2              7.608e-40   7.621e-40   -39.119   -39.118     0.001     (0)  
+O(0)          1.433e-14
+   O2              7.137e-15   7.149e-15   -14.146   -14.146     0.001     (0)  
+   O[18O]          2.848e-17   2.853e-17   -16.545   -16.545     0.001     (0)  
 [13C](-4)     0.000e+00
-   [13C]H4         0.000e+00   0.000e+00  -124.886  -124.885     0.001     (0)  
+   [13C]H4         0.000e+00   0.000e+00  -124.441  -124.441     0.001     (0)  
 [13C](4)      6.457e-05
    H[13C]O3-       5.208e-05   4.765e-05    -4.283    -4.322    -0.039     (0)  
    [13C]O2         1.093e-05   1.095e-05    -4.961    -4.961     0.001     (0)  
@@ -29913,7 +29903,7 @@ O(0)          2.391e-14
    H[13C]O[18O]2-   2.073e-10   1.897e-10    -9.683    -9.722    -0.039     (0)  
    [13C]O2[18O]-2   1.854e-10   1.299e-10    -9.732    -9.886    -0.155     (0)  
 [14C](-4)     0.000e+00
-   [14C]H4         0.000e+00   0.000e+00  -135.193  -135.192     0.001     (0)  
+   [14C]H4         0.000e+00   0.000e+00  -134.748  -134.748     0.001     (0)  
 [14C](4)      3.208e-15
    H[14C]O3-       2.591e-15   2.371e-15   -14.587   -14.625    -0.039     (0)  
    [14C]O2         5.392e-16   5.401e-16   -15.268   -15.268     0.001     (0)  
@@ -29941,23 +29931,23 @@ O(0)          2.391e-14
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-[18O](0)      4.760e-17
-   O[18O]          4.751e-17   4.759e-17   -16.323   -16.323     0.001     (0)  
-   [18O]2          4.739e-20   4.747e-20   -19.324   -19.324     0.001     (0)  
+[18O](0)      2.854e-17
+   O[18O]          2.848e-17   2.853e-17   -16.545   -16.545     0.001     (0)  
+   [18O]2          2.841e-20   2.846e-20   -19.547   -19.546     0.001     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
   [13C][18O]2(g)   -8.86    -10.36   -1.50  [13C][18O]2
-  [13C]H4(g)     -122.03   -124.89   -2.86  [13C]H4
+  [13C]H4(g)     -121.58   -124.44   -2.86  [13C]H4
   [13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
   [13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
   [14C][18O]2(g)  -19.16    -20.67   -1.50  [14C][18O]2
-  [14C]H4(g)     -132.33   -135.19   -2.86  [14C]H4
+  [14C]H4(g)     -131.89   -134.75   -2.86  [14C]H4
   [14C]O2(g)      -13.80    -15.27   -1.47  [14C]O2
   [14C]O[18O](g)  -16.18    -17.97   -1.79  [14C]O[18O]
-  [18O]2(g)       -17.03    -19.32   -2.29  [18O]2
+  [18O]2(g)       -17.26    -19.55   -2.29  [18O]2
   C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
   Ca[13C][18O]3(s) -10.03     -1.87    8.16  Ca[13C][18O]3
   Ca[13C]O2[18O](s)  -4.17      3.53    7.71  Ca[13C]O2[18O]
@@ -29971,14 +29961,14 @@ O(0)          2.391e-14
   CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
   CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
   Calcite          -0.01     -8.49   -8.48  CaCO3
-  CH4(g)         -120.07   -122.93   -2.86  CH4
+  CH4(g)         -119.62   -122.48   -2.86  CH4
   CO2(g)           -1.53     -3.00   -1.47  CO2
   CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-  H2(g)           -36.08    -39.23   -3.15  H2
+  H2(g)           -35.97    -39.12   -3.15  H2
   H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
   H2O(g)           -1.51     -0.00    1.51  H2O
-  O2(g)           -11.03    -13.92   -2.89  O2
-  O[18O](g)       -13.73    -16.62   -2.89  O[18O]
+  O2(g)           -11.25    -14.15   -2.89  O2
+  O[18O](g)       -13.95    -16.85   -2.89  O[18O]
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -30068,12 +30058,12 @@ Calcite                                     2.06e-03
 
 Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
 Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
-Alpha 18O O2(aq)/H2O(l)                           1   -2.2647e-09             0
+Alpha 18O O2(aq)/H2O(l)                           1   -2.2764e-09             0
 Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1   -2.5535e-12             0
+Alpha 18O HCO3-/H2O(l)                            1   -6.7724e-12             0
 Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
 Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1   -1.5002e-09             0
+Alpha 18O CO3-2/H2O(l)                            1   -1.6344e-09             0
 Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
 Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
 Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
@@ -30093,14 +30083,14 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.989      Charge balance
-                                       pe  =  10.996      Adjusted to redox equilibrium
+                                       pe  =  10.457      Adjusted to redox equilibrium
                         Activity of water  =   0.998
                  Ionic strength (mol/kgw)  =   7.138e-03
                        Mass of water (kg)  =   9.971e-01
                  Total alkalinity (eq/kg)  =   4.902e-03
                        Total CO2 (mol/kg)  =   5.840e-03
                          Temperature (°C)  =  25.00
-                  Electrical balance (eq)  =   3.128e-13
+                  Electrical balance (eq)  =   3.402e-13
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
                                Iterations  =   3
                                   Total H  = 1.110126e+02
@@ -30115,7 +30105,7 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
    OH-             1.063e-07   9.713e-08    -6.973    -7.013    -0.039     (0)  
    H2O             5.556e+01   9.980e-01     1.745    -0.001     0.000     18.07
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -122.481  -122.480     0.001     (0)  
+   CH4             0.000e+00   0.000e+00  -118.167  -118.166     0.001     (0)  
 C(4)          5.840e-03
    HCO3-           4.704e-03   4.303e-03    -2.328    -2.366    -0.039     (0)  
    CO2             9.959e-04   9.975e-04    -3.002    -3.001     0.001     (0)  
@@ -30144,13 +30134,13 @@ Ca            2.451e-03
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    Ca[13C]O3       6.041e-08   6.051e-08    -7.219    -7.218     0.001     (0)  
    CaCO2[18O]      3.269e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-H(0)          1.522e-39
-   H2              7.612e-40   7.625e-40   -39.118   -39.118     0.001     (0)  
-O(0)          1.432e-14
-   O2              7.129e-15   7.141e-15   -14.147   -14.146     0.001     (0)  
-   O[18O]          2.845e-17   2.850e-17   -16.546   -16.545     0.001     (0)  
+H(0)          1.824e-38
+   H2              9.121e-39   9.136e-39   -38.040   -38.039     0.001     (0)  
+O(0)          9.973e-17
+   O2              4.967e-17   4.975e-17   -16.304   -16.303     0.001     (0)  
+   O[18O]          1.982e-19   1.985e-19   -18.703   -18.702     0.001     (0)  
 [13C](-4)     0.000e+00
-   [13C]H4         0.000e+00   0.000e+00  -124.440  -124.439     0.001     (0)  
+   [13C]H4         0.000e+00   0.000e+00  -120.126  -120.125     0.001     (0)  
 [13C](4)      6.461e-05
    H[13C]O3-       5.211e-05   4.768e-05    -4.283    -4.322    -0.039     (0)  
    [13C]O2         1.094e-05   1.096e-05    -4.961    -4.960     0.001     (0)  
@@ -30170,7 +30160,7 @@ O(0)          1.432e-14
    H[13C]O[18O]2-   2.074e-10   1.898e-10    -9.683    -9.722    -0.039     (0)  
    [13C]O2[18O]-2   1.855e-10   1.300e-10    -9.732    -9.886    -0.155     (0)  
 [14C](-4)     0.000e+00
-   [14C]H4         0.000e+00   0.000e+00  -134.776  -134.775     0.001     (0)  
+   [14C]H4         0.000e+00   0.000e+00  -130.462  -130.461     0.001     (0)  
 [14C](4)      3.005e-15
    H[14C]O3-       2.427e-15   2.221e-15   -14.615   -14.654    -0.039     (0)  
    [14C]O2         5.051e-16   5.059e-16   -15.297   -15.296     0.001     (0)  
@@ -30198,23 +30188,23 @@ O(0)          1.432e-14
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-[18O](0)      2.851e-17
-   O[18O]          2.845e-17   2.850e-17   -16.546   -16.545     0.001     (0)  
-   [18O]2          2.838e-20   2.843e-20   -19.547   -19.546     0.001     (0)  
+[18O](0)      1.986e-19
+   O[18O]          1.982e-19   1.985e-19   -18.703   -18.702     0.001     (0)  
+   [18O]2          1.977e-22   1.980e-22   -21.704   -21.703     0.001     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
   [13C][18O]2(g)   -8.86    -10.36   -1.50  [13C][18O]2
-  [13C]H4(g)     -121.58   -124.44   -2.86  [13C]H4
+  [13C]H4(g)     -117.27   -120.13   -2.86  [13C]H4
   [13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
   [13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
   [14C][18O]2(g)  -19.19    -20.70   -1.50  [14C][18O]2
-  [14C]H4(g)     -131.91   -134.77   -2.86  [14C]H4
+  [14C]H4(g)     -127.60   -130.46   -2.86  [14C]H4
   [14C]O2(g)      -13.83    -15.30   -1.47  [14C]O2
   [14C]O[18O](g)  -16.21    -18.00   -1.79  [14C]O[18O]
-  [18O]2(g)       -17.26    -19.55   -2.29  [18O]2
+  [18O]2(g)       -19.41    -21.70   -2.29  [18O]2
   C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
   Ca[13C][18O]3(s) -10.03     -1.87    8.16  Ca[13C][18O]3
   Ca[13C]O2[18O](s)  -4.17      3.53    7.71  Ca[13C]O2[18O]
@@ -30228,14 +30218,14 @@ O(0)          1.432e-14
   CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
   CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
   Calcite          -0.01     -8.49   -8.48  CaCO3
-  CH4(g)         -119.62   -122.48   -2.86  CH4
+  CH4(g)         -115.31   -118.17   -2.86  CH4
   CO2(g)           -1.53     -3.00   -1.47  CO2
   CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-  H2(g)           -35.97    -39.12   -3.15  H2
+  H2(g)           -34.89    -38.04   -3.15  H2
   H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
   H2O(g)           -1.51     -0.00    1.51  H2O
-  O2(g)           -11.25    -14.15   -2.89  O2
-  O[18O](g)       -13.95    -16.85   -2.89  O[18O]
+  O2(g)           -13.41    -16.30   -2.89  O2
+  O[18O](g)       -16.11    -19.00   -2.89  O[18O]
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -30309,10 +30299,10 @@ Calcite                                     2.56e-03
      R(18O) CO2(aq)      	 2.07915e-03	         36.877  permil    
      R(18O) HCO3-        	 1.99518e-03	        -4.9963  permil    
      R(13C) HCO3-        	 1.10847e-02	        -8.5432  permil    
-     R(14C) HCO3-        	 4.85308e-13	         41.272  pmc       
+     R(14C) HCO3-        	 4.85307e-13	         41.272  pmc       
      R(18O) CO3-2        	 1.99518e-03	        -4.9963  permil    
      R(13C) CO3-2        	 1.10688e-02	         -9.966  permil    
-     R(14C) CO3-2        	 4.83916e-13	         41.153  pmc       
+     R(14C) CO3-2        	 4.83915e-13	         41.153  pmc       
      R(18O) Calcite      	 2.05262e-03	          23.65  permil    
      R(13C) Calcite      	 1.11066e-02	        -6.5794  permil    
      R(14C) Calcite      	 4.87232e-13	         41.435  pmc       
@@ -30325,12 +30315,12 @@ Calcite                                     2.56e-03
 
 Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
 Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
-Alpha 18O O2(aq)/H2O(l)                           1   -2.2714e-09             0
+Alpha 18O O2(aq)/H2O(l)                           1   -2.2832e-09             0
 Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1    -4.996e-12             0
+Alpha 18O HCO3-/H2O(l)                            1   -6.6613e-13             0
 Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
 Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1   -1.6498e-09             0
+Alpha 18O CO3-2/H2O(l)                            1   -1.5792e-09             0
 Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
 Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
 Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
@@ -30350,16 +30340,16 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.989      Charge balance
-                                       pe  =  11.186      Adjusted to redox equilibrium
+                                       pe  =  11.135      Adjusted to redox equilibrium
                         Activity of water  =   0.998
                  Ionic strength (mol/kgw)  =   7.138e-03
                        Mass of water (kg)  =   9.971e-01
                  Total alkalinity (eq/kg)  =   4.902e-03
                        Total CO2 (mol/kg)  =   5.840e-03
                          Temperature (°C)  =  25.00
-                  Electrical balance (eq)  =   3.128e-13
+                  Electrical balance (eq)  =   3.402e-13
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
-                               Iterations  =   3
+                               Iterations  =   4
                                   Total H  = 1.110126e+02
                                   Total O  = 5.540996e+01
 
@@ -30372,7 +30362,7 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
    OH-             1.063e-07   9.713e-08    -6.973    -7.013    -0.039     (0)  
    H2O             5.556e+01   9.980e-01     1.745    -0.001     0.000     18.07
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -123.997  -123.996     0.001     (0)  
+   CH4             0.000e+00   0.000e+00  -123.593  -123.592     0.001     (0)  
 C(4)          5.840e-03
    HCO3-           4.704e-03   4.303e-03    -2.328    -2.366    -0.039     (0)  
    CO2             9.959e-04   9.975e-04    -3.002    -3.001     0.001     (0)  
@@ -30401,13 +30391,13 @@ Ca            2.451e-03
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    Ca[13C]O3       6.045e-08   6.055e-08    -7.219    -7.218     0.001     (0)  
    CaCO2[18O]      3.269e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-H(0)          6.360e-40
-   H2              3.180e-40   3.185e-40   -39.498   -39.497     0.001     (0)  
-O(0)          8.203e-14
-   O2              4.085e-14   4.092e-14   -13.389   -13.388     0.001     (0)  
-   O[18O]          1.630e-16   1.633e-16   -15.788   -15.787     0.001     (0)  
+H(0)          8.028e-40
+   H2              4.014e-40   4.020e-40   -39.396   -39.396     0.001     (0)  
+O(0)          5.149e-14
+   O2              2.564e-14   2.569e-14   -13.591   -13.590     0.001     (0)  
+   O[18O]          1.023e-16   1.025e-16   -15.990   -15.989     0.001     (0)  
 [13C](-4)     0.000e+00
-   [13C]H4         0.000e+00   0.000e+00  -125.956  -125.955     0.001     (0)  
+   [13C]H4         0.000e+00   0.000e+00  -125.552  -125.551     0.001     (0)  
 [13C](4)      6.464e-05
    H[13C]O3-       5.214e-05   4.770e-05    -4.283    -4.321    -0.039     (0)  
    [13C]O2         1.094e-05   1.096e-05    -4.961    -4.960     0.001     (0)  
@@ -30427,7 +30417,7 @@ O(0)          8.203e-14
    H[13C]O[18O]2-   2.076e-10   1.899e-10    -9.683    -9.721    -0.039     (0)  
    [13C]O2[18O]-2   1.856e-10   1.300e-10    -9.731    -9.886    -0.155     (0)  
 [14C](-4)     0.000e+00
-   [14C]H4         0.000e+00   0.000e+00  -136.319  -136.318     0.001     (0)  
+   [14C]H4         0.000e+00   0.000e+00  -135.914  -135.913     0.001     (0)  
 [14C](4)      2.826e-15
    H[14C]O3-       2.283e-15   2.088e-15   -14.642   -14.680    -0.039     (0)  
    [14C]O2         4.750e-16   4.758e-16   -15.323   -15.323     0.001     (0)  
@@ -30455,23 +30445,23 @@ O(0)          8.203e-14
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-[18O](0)      1.633e-16
-   O[18O]          1.630e-16   1.633e-16   -15.788   -15.787     0.001     (0)  
-   [18O]2          1.626e-19   1.629e-19   -18.789   -18.788     0.001     (0)  
+[18O](0)      1.025e-16
+   O[18O]          1.023e-16   1.025e-16   -15.990   -15.989     0.001     (0)  
+   [18O]2          1.021e-19   1.023e-19   -18.991   -18.990     0.001     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
   [13C][18O]2(g)   -8.86    -10.36   -1.50  [13C][18O]2
-  [13C]H4(g)     -123.10   -125.96   -2.86  [13C]H4
+  [13C]H4(g)     -122.69   -125.55   -2.86  [13C]H4
   [13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
   [13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
   [14C][18O]2(g)  -19.22    -20.72   -1.50  [14C][18O]2
-  [14C]H4(g)     -133.46   -136.32   -2.86  [14C]H4
+  [14C]H4(g)     -133.05   -135.91   -2.86  [14C]H4
   [14C]O2(g)      -13.85    -15.32   -1.47  [14C]O2
   [14C]O[18O](g)  -16.24    -18.02   -1.79  [14C]O[18O]
-  [18O]2(g)       -16.50    -18.79   -2.29  [18O]2
+  [18O]2(g)       -16.70    -18.99   -2.29  [18O]2
   C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
   Ca[13C][18O]3(s) -10.02     -1.87    8.16  Ca[13C][18O]3
   Ca[13C]O2[18O](s)  -4.17      3.53    7.71  Ca[13C]O2[18O]
@@ -30485,14 +30475,14 @@ O(0)          8.203e-14
   CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
   CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
   Calcite          -0.01     -8.49   -8.48  CaCO3
-  CH4(g)         -121.14   -124.00   -2.86  CH4
+  CH4(g)         -120.73   -123.59   -2.86  CH4
   CO2(g)           -1.53     -3.00   -1.47  CO2
   CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-  H2(g)           -36.35    -39.50   -3.15  H2
+  H2(g)           -36.25    -39.40   -3.15  H2
   H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
   H2O(g)           -1.51     -0.00    1.51  H2O
-  O2(g)           -10.50    -13.39   -2.89  O2
-  O[18O](g)       -13.20    -16.09   -2.89  O[18O]
+  O2(g)           -10.70    -13.59   -2.89  O2
+  O[18O](g)       -13.40    -16.29   -2.89  O[18O]
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -30562,7 +30552,7 @@ Calcite                                     3.06e-03
      R(18O) H3O+         	 2.04132e-03	         18.012  permil    
      R(18O) O2(aq)       	 1.99518e-03	        -4.9962  permil    
      R(13C) CO2(aq)      	 1.09944e-02	        -16.615  permil    
-     R(14C) CO2(aq)      	 4.50189e-13	         38.285  pmc       
+     R(14C) CO2(aq)      	 4.50188e-13	         38.285  pmc       
      R(18O) CO2(aq)      	 2.07915e-03	         36.878  permil    
      R(18O) HCO3-        	 1.99518e-03	        -4.9962  permil    
      R(13C) HCO3-        	 1.10901e-02	        -8.0594  permil    
@@ -30572,7 +30562,7 @@ Calcite                                     3.06e-03
      R(14C) CO3-2        	 4.56742e-13	         38.842  pmc       
      R(18O) Calcite      	 2.05262e-03	          23.65  permil    
      R(13C) Calcite      	 1.11121e-02	        -6.0947  permil    
-     R(14C) Calcite      	 4.59872e-13	         39.109  pmc       
+     R(14C) Calcite      	 4.59872e-13	         39.108  pmc       
 
 --------------------------------Isotope Alphas---------------------------------
 
@@ -30582,12 +30572,12 @@ Calcite                                     3.06e-03
 
 Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
 Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
-Alpha 18O O2(aq)/H2O(l)                           1   -2.2932e-09             0
+Alpha 18O O2(aq)/H2O(l)                           1   -2.2711e-09             0
 Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1   -2.4425e-12             0
+Alpha 18O HCO3-/H2O(l)                            1    -4.996e-12             0
 Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
 Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1   -1.6845e-09             0
+Alpha 18O CO3-2/H2O(l)                            1   -1.6128e-09             0
 Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
 Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
 Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
@@ -30607,14 +30597,14 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.989      Charge balance
-                                       pe  =  11.170      Adjusted to redox equilibrium
+                                       pe  =  11.142      Adjusted to redox equilibrium
                         Activity of water  =   0.998
                  Ionic strength (mol/kgw)  =   7.138e-03
                        Mass of water (kg)  =   9.971e-01
                  Total alkalinity (eq/kg)  =   4.902e-03
                        Total CO2 (mol/kg)  =   5.840e-03
                          Temperature (°C)  =  25.00
-                  Electrical balance (eq)  =   3.128e-13
+                  Electrical balance (eq)  =   3.402e-13
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
                                Iterations  =   3
                                   Total H  = 1.110126e+02
@@ -30629,7 +30619,7 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
    OH-             1.063e-07   9.713e-08    -6.973    -7.013    -0.039     (0)  
    H2O             5.556e+01   9.980e-01     1.745    -0.001     0.000     18.07
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -123.869  -123.868     0.001     (0)  
+   CH4             0.000e+00   0.000e+00  -123.644  -123.644     0.001     (0)  
 C(4)          5.840e-03
    HCO3-           4.704e-03   4.303e-03    -2.328    -2.366    -0.039     (0)  
    CO2             9.959e-04   9.975e-04    -3.002    -3.001     0.001     (0)  
@@ -30658,13 +30648,13 @@ Ca            2.451e-03
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    Ca[13C]O3       6.048e-08   6.058e-08    -7.218    -7.218     0.001     (0)  
    CaCO2[18O]      3.269e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-H(0)          6.846e-40
-   H2              3.423e-40   3.429e-40   -39.466   -39.465     0.001     (0)  
-O(0)          7.080e-14
-   O2              3.526e-14   3.532e-14   -13.453   -13.452     0.001     (0)  
-   O[18O]          1.407e-16   1.409e-16   -15.852   -15.851     0.001     (0)  
+H(0)          7.792e-40
+   H2              3.896e-40   3.903e-40   -39.409   -39.409     0.001     (0)  
+O(0)          5.465e-14
+   O2              2.722e-14   2.726e-14   -13.565   -13.564     0.001     (0)  
+   O[18O]          1.086e-16   1.088e-16   -15.964   -15.963     0.001     (0)  
 [13C](-4)     0.000e+00
-   [13C]H4         0.000e+00   0.000e+00  -125.828  -125.827     0.001     (0)  
+   [13C]H4         0.000e+00   0.000e+00  -125.603  -125.602     0.001     (0)  
 [13C](4)      6.467e-05
    H[13C]O3-       5.217e-05   4.773e-05    -4.283    -4.321    -0.039     (0)  
    [13C]O2         1.095e-05   1.097e-05    -4.961    -4.960     0.001     (0)  
@@ -30684,7 +30674,7 @@ O(0)          7.080e-14
    H[13C]O[18O]2-   2.077e-10   1.900e-10    -9.683    -9.721    -0.039     (0)  
    [13C]O2[18O]-2   1.857e-10   1.301e-10    -9.731    -9.886    -0.155     (0)  
 [14C](-4)     0.000e+00
-   [14C]H4         0.000e+00   0.000e+00  -136.216  -136.215     0.001     (0)  
+   [14C]H4         0.000e+00   0.000e+00  -135.991  -135.990     0.001     (0)  
 [14C](4)      2.667e-15
    H[14C]O3-       2.155e-15   1.971e-15   -14.667   -14.705    -0.039     (0)  
    [14C]O2         4.483e-16   4.491e-16   -15.348   -15.348     0.001     (0)  
@@ -30712,23 +30702,23 @@ O(0)          7.080e-14
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-[18O](0)      1.410e-16
-   O[18O]          1.407e-16   1.409e-16   -15.852   -15.851     0.001     (0)  
-   [18O]2          1.404e-19   1.406e-19   -18.853   -18.852     0.001     (0)  
+[18O](0)      1.088e-16
+   O[18O]          1.086e-16   1.088e-16   -15.964   -15.963     0.001     (0)  
+   [18O]2          1.083e-19   1.085e-19   -18.965   -18.965     0.001     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
   [13C][18O]2(g)   -8.86    -10.36   -1.50  [13C][18O]2
-  [13C]H4(g)     -122.97   -125.83   -2.86  [13C]H4
+  [13C]H4(g)     -122.74   -125.60   -2.86  [13C]H4
   [13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
   [13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
   [14C][18O]2(g)  -19.24    -20.75   -1.50  [14C][18O]2
-  [14C]H4(g)     -133.36   -136.22   -2.86  [14C]H4
+  [14C]H4(g)     -133.13   -135.99   -2.86  [14C]H4
   [14C]O2(g)      -13.88    -15.35   -1.47  [14C]O2
   [14C]O[18O](g)  -16.26    -18.05   -1.79  [14C]O[18O]
-  [18O]2(g)       -16.56    -18.85   -2.29  [18O]2
+  [18O]2(g)       -16.67    -18.96   -2.29  [18O]2
   C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
   Ca[13C][18O]3(s) -10.02     -1.87    8.16  Ca[13C][18O]3
   Ca[13C]O2[18O](s)  -4.17      3.53    7.71  Ca[13C]O2[18O]
@@ -30742,14 +30732,14 @@ O(0)          7.080e-14
   CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
   CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
   Calcite          -0.01     -8.49   -8.48  CaCO3
-  CH4(g)         -121.01   -123.87   -2.86  CH4
+  CH4(g)         -120.78   -123.64   -2.86  CH4
   CO2(g)           -1.53     -3.00   -1.47  CO2
   CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-  H2(g)           -36.31    -39.46   -3.15  H2
+  H2(g)           -36.26    -39.41   -3.15  H2
   H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
   H2O(g)           -1.51     -0.00    1.51  H2O
-  O2(g)           -10.56    -13.45   -2.89  O2
-  O[18O](g)       -13.26    -16.15   -2.89  O[18O]
+  O2(g)           -10.67    -13.56   -2.89  O2
+  O[18O](g)       -13.37    -16.26   -2.89  O[18O]
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -30839,12 +30829,12 @@ Calcite                                     3.56e-03
 
 Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
 Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
-Alpha 18O O2(aq)/H2O(l)                           1   -2.2645e-09             0
+Alpha 18O O2(aq)/H2O(l)                           1   -2.2423e-09             0
 Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1   -1.9984e-12             0
+Alpha 18O HCO3-/H2O(l)                            1   -4.4409e-13             0
 Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
 Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1   -1.6209e-09             0
+Alpha 18O CO3-2/H2O(l)                            1   -1.6874e-09             0
 Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
 Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
 Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
@@ -30864,14 +30854,14 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.989      Charge balance
-                                       pe  =  11.187      Adjusted to redox equilibrium
+                                       pe  =  11.175      Adjusted to redox equilibrium
                         Activity of water  =   0.998
                  Ionic strength (mol/kgw)  =   7.138e-03
                        Mass of water (kg)  =   9.971e-01
                  Total alkalinity (eq/kg)  =   4.902e-03
                        Total CO2 (mol/kg)  =   5.840e-03
                          Temperature (°C)  =  25.00
-                  Electrical balance (eq)  =   3.128e-13
+                  Electrical balance (eq)  =   3.402e-13
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
                                Iterations  =   3
                                   Total H  = 1.110126e+02
@@ -30886,7 +30876,7 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
    OH-             1.063e-07   9.713e-08    -6.973    -7.013    -0.039     (0)  
    H2O             5.556e+01   9.980e-01     1.745    -0.001     0.000     18.07
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -124.012  -124.011     0.001     (0)  
+   CH4             0.000e+00   0.000e+00  -123.912  -123.911     0.001     (0)  
 C(4)          5.840e-03
    HCO3-           4.704e-03   4.303e-03    -2.328    -2.366    -0.039     (0)  
    CO2             9.959e-04   9.975e-04    -3.002    -3.001     0.001     (0)  
@@ -30915,13 +30905,13 @@ Ca            2.451e-03
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    Ca[13C]O3       6.050e-08   6.060e-08    -7.218    -7.218     0.001     (0)  
    CaCO2[18O]      3.269e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-H(0)          6.308e-40
-   H2              3.154e-40   3.159e-40   -39.501   -39.500     0.001     (0)  
-O(0)          8.341e-14
-   O2              4.154e-14   4.161e-14   -13.382   -13.381     0.001     (0)  
-   O[18O]          1.657e-16   1.660e-16   -15.781   -15.780     0.001     (0)  
+H(0)          6.679e-40
+   H2              3.340e-40   3.345e-40   -39.476   -39.476     0.001     (0)  
+O(0)          7.438e-14
+   O2              3.704e-14   3.711e-14   -13.431   -13.431     0.001     (0)  
+   O[18O]          1.478e-16   1.481e-16   -15.830   -15.830     0.001     (0)  
 [13C](-4)     0.000e+00
-   [13C]H4         0.000e+00   0.000e+00  -125.970  -125.970     0.001     (0)  
+   [13C]H4         0.000e+00   0.000e+00  -125.871  -125.870     0.001     (0)  
 [13C](4)      6.470e-05
    H[13C]O3-       5.219e-05   4.775e-05    -4.282    -4.321    -0.039     (0)  
    [13C]O2         1.095e-05   1.097e-05    -4.960    -4.960     0.001     (0)  
@@ -30941,7 +30931,7 @@ O(0)          8.341e-14
    H[13C]O[18O]2-   2.077e-10   1.901e-10    -9.682    -9.721    -0.039     (0)  
    [13C]O2[18O]-2   1.858e-10   1.301e-10    -9.731    -9.886    -0.155     (0)  
 [14C](-4)     0.000e+00
-   [14C]H4         0.000e+00   0.000e+00  -136.382  -136.381     0.001     (0)  
+   [14C]H4         0.000e+00   0.000e+00  -136.282  -136.282     0.001     (0)  
 [14C](4)      2.525e-15
    H[14C]O3-       2.040e-15   1.866e-15   -14.690   -14.729    -0.039     (0)  
    [14C]O2         4.245e-16   4.252e-16   -15.372   -15.371     0.001     (0)  
@@ -30969,23 +30959,23 @@ O(0)          8.341e-14
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-[18O](0)      1.661e-16
-   O[18O]          1.657e-16   1.660e-16   -15.781   -15.780     0.001     (0)  
-   [18O]2          1.654e-19   1.656e-19   -18.782   -18.781     0.001     (0)  
+[18O](0)      1.481e-16
+   O[18O]          1.478e-16   1.481e-16   -15.830   -15.830     0.001     (0)  
+   [18O]2          1.475e-19   1.477e-19   -18.831   -18.831     0.001     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
   [13C][18O]2(g)   -8.86    -10.36   -1.50  [13C][18O]2
-  [13C]H4(g)     -123.11   -125.97   -2.86  [13C]H4
+  [13C]H4(g)     -123.01   -125.87   -2.86  [13C]H4
   [13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
   [13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
   [14C][18O]2(g)  -19.27    -20.77   -1.50  [14C][18O]2
-  [14C]H4(g)     -133.52   -136.38   -2.86  [14C]H4
+  [14C]H4(g)     -133.42   -136.28   -2.86  [14C]H4
   [14C]O2(g)      -13.90    -15.37   -1.47  [14C]O2
   [14C]O[18O](g)  -16.28    -18.07   -1.79  [14C]O[18O]
-  [18O]2(g)       -16.49    -18.78   -2.29  [18O]2
+  [18O]2(g)       -16.54    -18.83   -2.29  [18O]2
   C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
   Ca[13C][18O]3(s) -10.02     -1.87    8.16  Ca[13C][18O]3
   Ca[13C]O2[18O](s)  -4.17      3.53    7.71  Ca[13C]O2[18O]
@@ -30999,14 +30989,14 @@ O(0)          8.341e-14
   CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
   CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
   Calcite          -0.01     -8.49   -8.48  CaCO3
-  CH4(g)         -121.15   -124.01   -2.86  CH4
+  CH4(g)         -121.05   -123.91   -2.86  CH4
   CO2(g)           -1.53     -3.00   -1.47  CO2
   CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-  H2(g)           -36.35    -39.50   -3.15  H2
+  H2(g)           -36.33    -39.48   -3.15  H2
   H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
   H2O(g)           -1.51     -0.00    1.51  H2O
-  O2(g)           -10.49    -13.38   -2.89  O2
-  O[18O](g)       -13.19    -16.08   -2.89  O[18O]
+  O2(g)           -10.54    -13.43   -2.89  O2
+  O[18O](g)       -13.24    -16.13   -2.89  O[18O]
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -31070,7 +31060,7 @@ Calcite                                     4.06e-03
 
      R(18O)              	 1.99519e-03	        -4.9944  permil    
      R(13C)              	 1.10829e-02	        -8.7063  permil    
-     R(14C)              	 4.10595e-13	         34.918  pmc       
+     R(14C)              	 4.10594e-13	         34.918  pmc       
      R(18O) H2O(l)       	 1.99518e-03	        -4.9959  permil    
      R(18O) OH-          	 1.92122e-03	        -41.883  permil    
      R(18O) H3O+         	 2.04132e-03	         18.012  permil    
@@ -31083,7 +31073,7 @@ Calcite                                     4.06e-03
      R(14C) HCO3-        	 4.11807e-13	         35.021  pmc       
      R(18O) CO3-2        	 1.99518e-03	        -4.9959  permil    
      R(13C) CO3-2        	 1.10833e-02	        -8.6629  permil    
-     R(14C) CO3-2        	 4.10626e-13	         34.921  pmc       
+     R(14C) CO3-2        	 4.10626e-13	          34.92  pmc       
      R(18O) Calcite      	 2.05262e-03	          23.65  permil    
      R(13C) Calcite      	 1.11213e-02	        -5.2719  permil    
      R(14C) Calcite      	 4.13440e-13	          35.16  pmc       
@@ -31096,12 +31086,12 @@ Calcite                                     4.06e-03
 
 Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
 Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
-Alpha 18O O2(aq)/H2O(l)                           1   -2.2532e-09             0
+Alpha 18O O2(aq)/H2O(l)                           1   -2.2636e-09             0
 Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1   -2.7756e-12             0
+Alpha 18O HCO3-/H2O(l)                            1   -1.7764e-12             0
 Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
 Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1   -1.5379e-09             0
+Alpha 18O CO3-2/H2O(l)                            1   -1.7398e-09             0
 Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
 Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
 Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
@@ -31121,14 +31111,14 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.989      Charge balance
-                                       pe  =  11.219      Adjusted to redox equilibrium
+                                       pe  =  11.209      Adjusted to redox equilibrium
                         Activity of water  =   0.998
                  Ionic strength (mol/kgw)  =   7.138e-03
                        Mass of water (kg)  =   9.971e-01
                  Total alkalinity (eq/kg)  =   4.902e-03
                        Total CO2 (mol/kg)  =   5.840e-03
                          Temperature (°C)  =  25.00
-                  Electrical balance (eq)  =   3.128e-13
+                  Electrical balance (eq)  =   3.402e-13
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
                                Iterations  =   3
                                   Total H  = 1.110126e+02
@@ -31143,7 +31133,7 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
    OH-             1.063e-07   9.713e-08    -6.973    -7.013    -0.039     (0)  
    H2O             5.556e+01   9.980e-01     1.745    -0.001     0.000     18.07
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -124.262  -124.261     0.001     (0)  
+   CH4             0.000e+00   0.000e+00  -124.188  -124.187     0.001     (0)  
 C(4)          5.840e-03
    HCO3-           4.704e-03   4.303e-03    -2.328    -2.366    -0.039     (0)  
    CO2             9.959e-04   9.975e-04    -3.002    -3.001     0.001     (0)  
@@ -31172,13 +31162,13 @@ Ca            2.451e-03
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    Ca[13C]O3       6.053e-08   6.062e-08    -7.218    -7.217     0.001     (0)  
    CaCO2[18O]      3.269e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-H(0)          5.462e-40
-   H2              2.731e-40   2.736e-40   -39.564   -39.563     0.001     (0)  
-O(0)          1.112e-13
-   O2              5.539e-14   5.548e-14   -13.257   -13.256     0.001     (0)  
-   O[18O]          2.210e-16   2.214e-16   -15.656   -15.655     0.001     (0)  
+H(0)          5.700e-40
+   H2              2.850e-40   2.855e-40   -39.545   -39.544     0.001     (0)  
+O(0)          1.021e-13
+   O2              5.087e-14   5.095e-14   -13.294   -13.293     0.001     (0)  
+   O[18O]          2.030e-16   2.033e-16   -15.693   -15.692     0.001     (0)  
 [13C](-4)     0.000e+00
-   [13C]H4         0.000e+00   0.000e+00  -126.220  -126.219     0.001     (0)  
+   [13C]H4         0.000e+00   0.000e+00  -126.146  -126.145     0.001     (0)  
 [13C](4)      6.473e-05
    H[13C]O3-       5.221e-05   4.776e-05    -4.282    -4.321    -0.039     (0)  
    [13C]O2         1.096e-05   1.098e-05    -4.960    -4.960     0.001     (0)  
@@ -31198,7 +31188,7 @@ O(0)          1.112e-13
    H[13C]O[18O]2-   2.078e-10   1.901e-10    -9.682    -9.721    -0.039     (0)  
    [13C]O2[18O]-2   1.858e-10   1.302e-10    -9.731    -9.885    -0.155     (0)  
 [14C](-4)     0.000e+00
-   [14C]H4         0.000e+00   0.000e+00  -136.654  -136.654     0.001     (0)  
+   [14C]H4         0.000e+00   0.000e+00  -136.580  -136.580     0.001     (0)  
 [14C](4)      2.398e-15
    H[14C]O3-       1.937e-15   1.772e-15   -14.713   -14.751    -0.039     (0)  
    [14C]O2         4.031e-16   4.037e-16   -15.395   -15.394     0.001     (0)  
@@ -31226,23 +31216,23 @@ O(0)          1.112e-13
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-[18O](0)      2.215e-16
-   O[18O]          2.210e-16   2.214e-16   -15.656   -15.655     0.001     (0)  
-   [18O]2          2.205e-19   2.209e-19   -18.657   -18.656     0.001     (0)  
+[18O](0)      2.034e-16
+   O[18O]          2.030e-16   2.033e-16   -15.693   -15.692     0.001     (0)  
+   [18O]2          2.025e-19   2.028e-19   -18.694   -18.693     0.001     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
   [13C][18O]2(g)   -8.86    -10.36   -1.50  [13C][18O]2
-  [13C]H4(g)     -123.36   -126.22   -2.86  [13C]H4
+  [13C]H4(g)     -123.29   -126.15   -2.86  [13C]H4
   [13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
   [13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
   [14C][18O]2(g)  -19.29    -20.79   -1.50  [14C][18O]2
-  [14C]H4(g)     -133.79   -136.65   -2.86  [14C]H4
+  [14C]H4(g)     -133.72   -136.58   -2.86  [14C]H4
   [14C]O2(g)      -13.93    -15.39   -1.47  [14C]O2
   [14C]O[18O](g)  -16.31    -18.09   -1.79  [14C]O[18O]
-  [18O]2(g)       -16.37    -18.66   -2.29  [18O]2
+  [18O]2(g)       -16.40    -18.69   -2.29  [18O]2
   C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
   Ca[13C][18O]3(s) -10.02     -1.87    8.16  Ca[13C][18O]3
   Ca[13C]O2[18O](s)  -4.17      3.53    7.71  Ca[13C]O2[18O]
@@ -31256,14 +31246,14 @@ O(0)          1.112e-13
   CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
   CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
   Calcite          -0.01     -8.49   -8.48  CaCO3
-  CH4(g)         -121.40   -124.26   -2.86  CH4
+  CH4(g)         -121.33   -124.19   -2.86  CH4
   CO2(g)           -1.53     -3.00   -1.47  CO2
   CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-  H2(g)           -36.41    -39.56   -3.15  H2
+  H2(g)           -36.39    -39.54   -3.15  H2
   H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
   H2O(g)           -1.51     -0.00    1.51  H2O
-  O2(g)           -10.36    -13.26   -2.89  O2
-  O[18O](g)       -13.06    -15.96   -2.89  O[18O]
+  O2(g)           -10.40    -13.29   -2.89  O2
+  O[18O](g)       -13.10    -15.99   -2.89  O[18O]
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -31333,14 +31323,14 @@ Calcite                                     4.56e-03
      R(18O) H3O+         	 2.04132e-03	         18.012  permil    
      R(18O) O2(aq)       	 1.99518e-03	        -4.9958  permil    
      R(13C) CO2(aq)      	 1.10074e-02	        -15.452  permil    
-     R(14C) CO2(aq)      	 3.85284e-13	         32.765  pmc       
+     R(14C) CO2(aq)      	 3.85283e-13	         32.765  pmc       
      R(18O) CO2(aq)      	 2.07915e-03	         36.878  permil    
      R(18O) HCO3-        	 1.99518e-03	        -4.9958  permil    
      R(13C) HCO3-        	 1.11032e-02	        -6.8866  permil    
-     R(14C) HCO3-        	 3.92017e-13	         33.338  pmc       
+     R(14C) HCO3-        	 3.92016e-13	         33.338  pmc       
      R(18O) CO3-2        	 1.99518e-03	        -4.9958  permil    
      R(13C) CO3-2        	 1.10873e-02	        -8.3119  permil    
-     R(14C) CO3-2        	 3.90893e-13	         33.242  pmc       
+     R(14C) CO3-2        	 3.90892e-13	         33.242  pmc       
      R(18O) Calcite      	 2.05262e-03	          23.65  permil    
      R(13C) Calcite      	 1.11252e-02	        -4.9196  permil    
      R(14C) Calcite      	 3.93571e-13	          33.47  pmc       
@@ -31353,12 +31343,12 @@ Calcite                                     4.56e-03
 
 Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
 Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
-Alpha 18O O2(aq)/H2O(l)                           1    -2.258e-09             0
+Alpha 18O O2(aq)/H2O(l)                           1   -2.2362e-09             0
 Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1    4.4409e-13             0
+Alpha 18O HCO3-/H2O(l)                            1   -2.5535e-12             0
 Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
 Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1   -1.6883e-09             0
+Alpha 18O CO3-2/H2O(l)                            1   -1.6859e-09             0
 Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
 Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
 Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
@@ -31378,14 +31368,14 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.989      Charge balance
-                                       pe  =  11.204      Adjusted to redox equilibrium
+                                       pe  =  11.202      Adjusted to redox equilibrium
                         Activity of water  =   0.998
                  Ionic strength (mol/kgw)  =   7.138e-03
                        Mass of water (kg)  =   9.971e-01
                  Total alkalinity (eq/kg)  =   4.902e-03
                        Total CO2 (mol/kg)  =   5.840e-03
                          Temperature (°C)  =  25.00
-                  Electrical balance (eq)  =   3.128e-13
+                  Electrical balance (eq)  =   3.402e-13
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
                                Iterations  =   3
                                   Total H  = 1.110126e+02
@@ -31400,7 +31390,7 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
    OH-             1.063e-07   9.713e-08    -6.973    -7.013    -0.039     (0)  
    H2O             5.556e+01   9.980e-01     1.745    -0.001     0.000     18.07
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -124.145  -124.144     0.001     (0)  
+   CH4             0.000e+00   0.000e+00  -124.128  -124.128     0.001     (0)  
 C(4)          5.840e-03
    HCO3-           4.704e-03   4.303e-03    -2.328    -2.366    -0.039     (0)  
    CO2             9.959e-04   9.975e-04    -3.002    -3.001     0.001     (0)  
@@ -31429,13 +31419,13 @@ Ca            2.451e-03
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    Ca[13C]O3       6.055e-08   6.065e-08    -7.218    -7.217     0.001     (0)  
    CaCO2[18O]      3.269e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-H(0)          5.841e-40
-   H2              2.920e-40   2.925e-40   -39.535   -39.534     0.001     (0)  
-O(0)          9.726e-14
-   O2              4.844e-14   4.852e-14   -13.315   -13.314     0.001     (0)  
-   O[18O]          1.933e-16   1.936e-16   -15.714   -15.713     0.001     (0)  
+H(0)          5.898e-40
+   H2              2.949e-40   2.954e-40   -39.530   -39.530     0.001     (0)  
+O(0)          9.539e-14
+   O2              4.751e-14   4.759e-14   -13.323   -13.323     0.001     (0)  
+   O[18O]          1.896e-16   1.899e-16   -15.722   -15.722     0.001     (0)  
 [13C](-4)     0.000e+00
-   [13C]H4         0.000e+00   0.000e+00  -126.103  -126.103     0.001     (0)  
+   [13C]H4         0.000e+00   0.000e+00  -126.087  -126.086     0.001     (0)  
 [13C](4)      6.475e-05
    H[13C]O3-       5.223e-05   4.778e-05    -4.282    -4.321    -0.039     (0)  
    [13C]O2         1.096e-05   1.098e-05    -4.960    -4.959     0.001     (0)  
@@ -31455,7 +31445,7 @@ O(0)          9.726e-14
    H[13C]O[18O]2-   2.079e-10   1.902e-10    -9.682    -9.721    -0.039     (0)  
    [13C]O2[18O]-2   1.859e-10   1.302e-10    -9.731    -9.885    -0.155     (0)  
 [14C](-4)     0.000e+00
-   [14C]H4         0.000e+00   0.000e+00  -136.559  -136.559     0.001     (0)  
+   [14C]H4         0.000e+00   0.000e+00  -136.542  -136.542     0.001     (0)  
 [14C](4)      2.283e-15
    H[14C]O3-       1.844e-15   1.687e-15   -14.734   -14.773    -0.039     (0)  
    [14C]O2         3.837e-16   3.843e-16   -15.416   -15.415     0.001     (0)  
@@ -31483,23 +31473,23 @@ O(0)          9.726e-14
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-[18O](0)      1.937e-16
-   O[18O]          1.933e-16   1.936e-16   -15.714   -15.713     0.001     (0)  
-   [18O]2          1.928e-19   1.931e-19   -18.715   -18.714     0.001     (0)  
+[18O](0)      1.899e-16
+   O[18O]          1.896e-16   1.899e-16   -15.722   -15.722     0.001     (0)  
+   [18O]2          1.891e-19   1.894e-19   -18.723   -18.723     0.001     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
   [13C][18O]2(g)   -8.86    -10.36   -1.50  [13C][18O]2
-  [13C]H4(g)     -123.24   -126.10   -2.86  [13C]H4
+  [13C]H4(g)     -123.23   -126.09   -2.86  [13C]H4
   [13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
   [13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
   [14C][18O]2(g)  -19.31    -20.82   -1.50  [14C][18O]2
-  [14C]H4(g)     -133.70   -136.56   -2.86  [14C]H4
+  [14C]H4(g)     -133.68   -136.54   -2.86  [14C]H4
   [14C]O2(g)      -13.95    -15.42   -1.47  [14C]O2
   [14C]O[18O](g)  -16.33    -18.12   -1.79  [14C]O[18O]
-  [18O]2(g)       -16.42    -18.71   -2.29  [18O]2
+  [18O]2(g)       -16.43    -18.72   -2.29  [18O]2
   C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
   Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
   Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
@@ -31513,14 +31503,14 @@ O(0)          9.726e-14
   CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
   CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
   Calcite          -0.01     -8.49   -8.48  CaCO3
-  CH4(g)         -121.28   -124.14   -2.86  CH4
+  CH4(g)         -121.27   -124.13   -2.86  CH4
   CO2(g)           -1.53     -3.00   -1.47  CO2
   CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
   H2(g)           -36.38    -39.53   -3.15  H2
   H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
   H2O(g)           -1.51     -0.00    1.51  H2O
-  O2(g)           -10.42    -13.31   -2.89  O2
-  O[18O](g)       -13.12    -16.01   -2.89  O[18O]
+  O2(g)           -10.43    -13.32   -2.89  O2
+  O[18O](g)       -13.13    -16.02   -2.89  O[18O]
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -31584,7 +31574,7 @@ Calcite                                     5.06e-03
 
      R(18O)              	 1.99519e-03	        -4.9941  permil    
      R(13C)              	 1.10904e-02	        -8.0364  permil    
-     R(14C)              	 3.72940e-13	         31.716  pmc       
+     R(14C)              	 3.72939e-13	         31.716  pmc       
      R(18O) H2O(l)       	 1.99518e-03	        -4.9957  permil    
      R(18O) OH-          	 1.92122e-03	        -41.883  permil    
      R(18O) H3O+         	 2.04132e-03	         18.012  permil    
@@ -31597,10 +31587,10 @@ Calcite                                     5.06e-03
      R(14C) HCO3-        	 3.74041e-13	         31.809  pmc       
      R(18O) CO3-2        	 1.99518e-03	        -4.9957  permil    
      R(13C) CO3-2        	 1.10908e-02	         -7.993  permil    
-     R(14C) CO3-2        	 3.72969e-13	         31.718  pmc       
+     R(14C) CO3-2        	 3.72968e-13	         31.718  pmc       
      R(18O) Calcite      	 2.05262e-03	         23.651  permil    
      R(13C) Calcite      	 1.11288e-02	        -4.5996  permil    
-     R(14C) Calcite      	 3.75525e-13	         31.935  pmc       
+     R(14C) Calcite      	 3.75524e-13	         31.935  pmc       
 
 --------------------------------Isotope Alphas---------------------------------
 
@@ -31610,12 +31600,12 @@ Calcite                                     5.06e-03
 
 Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
 Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
-Alpha 18O O2(aq)/H2O(l)                           1   -2.2523e-09             0
+Alpha 18O O2(aq)/H2O(l)                           1   -2.2301e-09             0
 Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1   -1.9984e-12             0
+Alpha 18O HCO3-/H2O(l)                            1   -6.6613e-13             0
 Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
 Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1   -1.6979e-09             0
+Alpha 18O CO3-2/H2O(l)                            1   -1.6954e-09             0
 Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
 Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
 Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
@@ -31635,14 +31625,14 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.989      Charge balance
-                                       pe  =  11.175      Adjusted to redox equilibrium
+                                       pe  =  11.161      Adjusted to redox equilibrium
                         Activity of water  =   0.998
                  Ionic strength (mol/kgw)  =   7.138e-03
                        Mass of water (kg)  =   9.971e-01
                  Total alkalinity (eq/kg)  =   4.902e-03
                        Total CO2 (mol/kg)  =   5.840e-03
                          Temperature (°C)  =  25.00
-                  Electrical balance (eq)  =   3.128e-13
+                  Electrical balance (eq)  =   3.402e-13
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
                                Iterations  =   3
                                   Total H  = 1.110126e+02
@@ -31657,7 +31647,7 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
    OH-             1.063e-07   9.713e-08    -6.973    -7.013    -0.039     (0)  
    H2O             5.556e+01   9.980e-01     1.745    -0.001     0.000     18.07
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -123.915  -123.914     0.001     (0)  
+   CH4             0.000e+00   0.000e+00  -123.803  -123.802     0.001     (0)  
 C(4)          5.840e-03
    HCO3-           4.704e-03   4.303e-03    -2.328    -2.366    -0.039     (0)  
    CO2             9.959e-04   9.975e-04    -3.002    -3.001     0.001     (0)  
@@ -31686,13 +31676,13 @@ Ca            2.451e-03
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    Ca[13C]O3       6.057e-08   6.067e-08    -7.218    -7.217     0.001     (0)  
    CaCO2[18O]      3.269e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-H(0)          6.668e-40
-   H2              3.334e-40   3.339e-40   -39.477   -39.476     0.001     (0)  
-O(0)          7.464e-14
-   O2              3.717e-14   3.723e-14   -13.430   -13.429     0.001     (0)  
-   O[18O]          1.483e-16   1.486e-16   -15.829   -15.828     0.001     (0)  
+H(0)          7.114e-40
+   H2              3.557e-40   3.563e-40   -39.449   -39.448     0.001     (0)  
+O(0)          6.556e-14
+   O2              3.265e-14   3.270e-14   -13.486   -13.485     0.001     (0)  
+   O[18O]          1.303e-16   1.305e-16   -15.885   -15.884     0.001     (0)  
 [13C](-4)     0.000e+00
-   [13C]H4         0.000e+00   0.000e+00  -125.873  -125.873     0.001     (0)  
+   [13C]H4         0.000e+00   0.000e+00  -125.761  -125.760     0.001     (0)  
 [13C](4)      6.477e-05
    H[13C]O3-       5.224e-05   4.780e-05    -4.282    -4.321    -0.039     (0)  
    [13C]O2         1.097e-05   1.098e-05    -4.960    -4.959     0.001     (0)  
@@ -31712,7 +31702,7 @@ O(0)          7.464e-14
    H[13C]O[18O]2-   2.080e-10   1.903e-10    -9.682    -9.721    -0.039     (0)  
    [13C]O2[18O]-2   1.860e-10   1.303e-10    -9.731    -9.885    -0.155     (0)  
 [14C](-4)     0.000e+00
-   [14C]H4         0.000e+00   0.000e+00  -136.350  -136.349     0.001     (0)  
+   [14C]H4         0.000e+00   0.000e+00  -136.237  -136.236     0.001     (0)  
 [14C](4)      2.178e-15
    H[14C]O3-       1.759e-15   1.610e-15   -14.755   -14.793    -0.039     (0)  
    [14C]O2         3.661e-16   3.667e-16   -15.436   -15.436     0.001     (0)  
@@ -31740,23 +31730,23 @@ O(0)          7.464e-14
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-[18O](0)      1.486e-16
-   O[18O]          1.483e-16   1.486e-16   -15.829   -15.828     0.001     (0)  
-   [18O]2          1.480e-19   1.482e-19   -18.830   -18.829     0.001     (0)  
+[18O](0)      1.305e-16
+   O[18O]          1.303e-16   1.305e-16   -15.885   -15.884     0.001     (0)  
+   [18O]2          1.300e-19   1.302e-19   -18.886   -18.885     0.001     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
   [13C][18O]2(g)   -8.86    -10.36   -1.50  [13C][18O]2
-  [13C]H4(g)     -123.01   -125.87   -2.86  [13C]H4
+  [13C]H4(g)     -122.90   -125.76   -2.86  [13C]H4
   [13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
   [13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
   [14C][18O]2(g)  -19.33    -20.84   -1.50  [14C][18O]2
-  [14C]H4(g)     -133.49   -136.35   -2.86  [14C]H4
+  [14C]H4(g)     -133.38   -136.24   -2.86  [14C]H4
   [14C]O2(g)      -13.97    -15.44   -1.47  [14C]O2
   [14C]O[18O](g)  -16.35    -18.14   -1.79  [14C]O[18O]
-  [18O]2(g)       -16.54    -18.83   -2.29  [18O]2
+  [18O]2(g)       -16.60    -18.89   -2.29  [18O]2
   C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
   Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
   Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
@@ -31770,14 +31760,14 @@ O(0)          7.464e-14
   CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
   CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
   Calcite          -0.01     -8.49   -8.48  CaCO3
-  CH4(g)         -121.05   -123.91   -2.86  CH4
+  CH4(g)         -120.94   -123.80   -2.86  CH4
   CO2(g)           -1.53     -3.00   -1.47  CO2
   CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-  H2(g)           -36.33    -39.48   -3.15  H2
+  H2(g)           -36.30    -39.45   -3.15  H2
   H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
   H2O(g)           -1.51     -0.00    1.51  H2O
-  O2(g)           -10.54    -13.43   -2.89  O2
-  O[18O](g)       -13.24    -16.13   -2.89  O[18O]
+  O2(g)           -10.59    -13.49   -2.89  O2
+  O[18O](g)       -13.29    -16.19   -2.89  O[18O]
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -31841,7 +31831,7 @@ Calcite                                     5.56e-03
 
      R(18O)              	 1.99519e-03	         -4.994  permil    
      R(13C)              	 1.10936e-02	        -7.7455  permil    
-     R(14C)              	 3.56589e-13	         30.325  pmc       
+     R(14C)              	 3.56588e-13	         30.325  pmc       
      R(18O) H2O(l)       	 1.99518e-03	        -4.9955  permil    
      R(18O) OH-          	 1.92122e-03	        -41.883  permil    
      R(18O) H3O+         	 2.04132e-03	         18.012  permil    
@@ -31867,12 +31857,12 @@ Calcite                                     5.56e-03
 
 Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
 Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
-Alpha 18O O2(aq)/H2O(l)                           1   -2.2647e-09             0
+Alpha 18O O2(aq)/H2O(l)                           1   -2.2754e-09             0
 Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1   -2.5535e-12             0
+Alpha 18O HCO3-/H2O(l)                            1    -4.996e-12             0
 Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
 Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1   -1.6028e-09             0
+Alpha 18O CO3-2/H2O(l)                            1   -1.5987e-09             0
 Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
 Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
 Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
@@ -31892,14 +31882,14 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.989      Charge balance
-                                       pe  =  11.216      Adjusted to redox equilibrium
+                                       pe  =  11.206      Adjusted to redox equilibrium
                         Activity of water  =   0.998
                  Ionic strength (mol/kgw)  =   7.138e-03
                        Mass of water (kg)  =   9.971e-01
                  Total alkalinity (eq/kg)  =   4.902e-03
                        Total CO2 (mol/kg)  =   5.840e-03
                          Temperature (°C)  =  25.00
-                  Electrical balance (eq)  =   3.128e-13
+                  Electrical balance (eq)  =   3.402e-13
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
                                Iterations  =   3
                                   Total H  = 1.110126e+02
@@ -31914,7 +31904,7 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
    OH-             1.063e-07   9.713e-08    -6.973    -7.013    -0.039     (0)  
    H2O             5.556e+01   9.980e-01     1.745    -0.001     0.000     18.07
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -124.238  -124.237     0.001     (0)  
+   CH4             0.000e+00   0.000e+00  -124.162  -124.162     0.001     (0)  
 C(4)          5.840e-03
    HCO3-           4.704e-03   4.303e-03    -2.328    -2.366    -0.039     (0)  
    CO2             9.959e-04   9.975e-04    -3.002    -3.001     0.001     (0)  
@@ -31943,13 +31933,13 @@ Ca            2.451e-03
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    Ca[13C]O3       6.058e-08   6.068e-08    -7.218    -7.217     0.001     (0)  
    CaCO2[18O]      3.269e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-H(0)          5.538e-40
-   H2              2.769e-40   2.774e-40   -39.558   -39.557     0.001     (0)  
-O(0)          1.082e-13
-   O2              5.388e-14   5.397e-14   -13.269   -13.268     0.001     (0)  
-   O[18O]          2.150e-16   2.154e-16   -15.668   -15.667     0.001     (0)  
+H(0)          5.783e-40
+   H2              2.892e-40   2.896e-40   -39.539   -39.538     0.001     (0)  
+O(0)          9.922e-14
+   O2              4.941e-14   4.949e-14   -13.306   -13.305     0.001     (0)  
+   O[18O]          1.972e-16   1.975e-16   -15.705   -15.704     0.001     (0)  
 [13C](-4)     0.000e+00
-   [13C]H4         0.000e+00   0.000e+00  -126.196  -126.195     0.001     (0)  
+   [13C]H4         0.000e+00   0.000e+00  -126.120  -126.120     0.001     (0)  
 [13C](4)      6.479e-05
    H[13C]O3-       5.226e-05   4.781e-05    -4.282    -4.320    -0.039     (0)  
    [13C]O2         1.097e-05   1.099e-05    -4.960    -4.959     0.001     (0)  
@@ -31969,7 +31959,7 @@ O(0)          1.082e-13
    H[13C]O[18O]2-   2.080e-10   1.903e-10    -9.682    -9.721    -0.039     (0)  
    [13C]O2[18O]-2   1.860e-10   1.303e-10    -9.730    -9.885    -0.155     (0)  
 [14C](-4)     0.000e+00
-   [14C]H4         0.000e+00   0.000e+00  -136.692  -136.691     0.001     (0)  
+   [14C]H4         0.000e+00   0.000e+00  -136.616  -136.616     0.001     (0)  
 [14C](4)      2.083e-15
    H[14C]O3-       1.682e-15   1.539e-15   -14.774   -14.813    -0.039     (0)  
    [14C]O2         3.500e-16   3.506e-16   -15.456   -15.455     0.001     (0)  
@@ -31997,23 +31987,23 @@ O(0)          1.082e-13
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-[18O](0)      2.154e-16
-   O[18O]          2.150e-16   2.154e-16   -15.668   -15.667     0.001     (0)  
-   [18O]2          2.145e-19   2.149e-19   -18.669   -18.668     0.001     (0)  
+[18O](0)      1.976e-16
+   O[18O]          1.972e-16   1.975e-16   -15.705   -15.704     0.001     (0)  
+   [18O]2          1.967e-19   1.970e-19   -18.706   -18.705     0.001     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
   [13C][18O]2(g)   -8.86    -10.36   -1.50  [13C][18O]2
-  [13C]H4(g)     -123.33   -126.19   -2.86  [13C]H4
+  [13C]H4(g)     -123.26   -126.12   -2.86  [13C]H4
   [13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
   [13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
   [14C][18O]2(g)  -19.35    -20.86   -1.50  [14C][18O]2
-  [14C]H4(g)     -133.83   -136.69   -2.86  [14C]H4
+  [14C]H4(g)     -133.76   -136.62   -2.86  [14C]H4
   [14C]O2(g)      -13.99    -15.46   -1.47  [14C]O2
   [14C]O[18O](g)  -16.37    -18.16   -1.79  [14C]O[18O]
-  [18O]2(g)       -16.38    -18.67   -2.29  [18O]2
+  [18O]2(g)       -16.42    -18.71   -2.29  [18O]2
   C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
   Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
   Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
@@ -32027,14 +32017,14 @@ O(0)          1.082e-13
   CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
   CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
   Calcite          -0.01     -8.49   -8.48  CaCO3
-  CH4(g)         -121.38   -124.24   -2.86  CH4
+  CH4(g)         -121.30   -124.16   -2.86  CH4
   CO2(g)           -1.53     -3.00   -1.47  CO2
   CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-  H2(g)           -36.41    -39.56   -3.15  H2
+  H2(g)           -36.39    -39.54   -3.15  H2
   H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
   H2O(g)           -1.51     -0.00    1.51  H2O
-  O2(g)           -10.38    -13.27   -2.89  O2
-  O[18O](g)       -13.08    -15.97   -2.89  O[18O]
+  O2(g)           -10.41    -13.31   -2.89  O2
+  O[18O](g)       -13.11    -16.01   -2.89  O[18O]
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -32104,14 +32094,14 @@ Calcite                                     6.06e-03
      R(18O) H3O+         	 2.04132e-03	         18.012  permil    
      R(18O) O2(aq)       	 1.99518e-03	        -4.9954  permil    
      R(13C) CO2(aq)      	 1.10172e-02	        -14.582  permil    
-     R(14C) CO2(aq)      	 3.36736e-13	         28.637  pmc       
+     R(14C) CO2(aq)      	 3.36735e-13	         28.637  pmc       
      R(18O) CO2(aq)      	 2.07915e-03	         36.878  permil    
      R(18O) HCO3-        	 1.99518e-03	        -4.9954  permil    
      R(13C) HCO3-        	 1.11130e-02	        -6.0089  permil    
      R(14C) HCO3-        	 3.42620e-13	         29.137  pmc       
      R(18O) CO3-2        	 1.99518e-03	        -4.9954  permil    
      R(13C) CO3-2        	 1.10971e-02	        -7.4354  permil    
-     R(14C) CO3-2        	 3.41638e-13	         29.054  pmc       
+     R(14C) CO3-2        	 3.41637e-13	         29.054  pmc       
      R(18O) Calcite      	 2.05262e-03	         23.651  permil    
      R(13C) Calcite      	 1.11350e-02	        -4.0402  permil    
      R(14C) Calcite      	 3.43979e-13	         29.253  pmc       
@@ -32124,12 +32114,12 @@ Calcite                                     6.06e-03
 
 Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
 Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
-Alpha 18O O2(aq)/H2O(l)                           1   -2.2666e-09             0
+Alpha 18O O2(aq)/H2O(l)                           1   -2.2764e-09             0
 Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1    -4.774e-12             0
+Alpha 18O HCO3-/H2O(l)                            1   -2.4425e-12             0
 Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
 Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1   -1.5854e-09             0
+Alpha 18O CO3-2/H2O(l)                            1   -1.5129e-09             0
 Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
 Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
 Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
@@ -32149,14 +32139,14 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.989      Charge balance
-                                       pe  =  11.206      Adjusted to redox equilibrium
+                                       pe  =  11.211      Adjusted to redox equilibrium
                         Activity of water  =   0.998
                  Ionic strength (mol/kgw)  =   7.138e-03
                        Mass of water (kg)  =   9.971e-01
                  Total alkalinity (eq/kg)  =   4.902e-03
                        Total CO2 (mol/kg)  =   5.840e-03
                          Temperature (°C)  =  25.00
-                  Electrical balance (eq)  =   3.128e-13
+                  Electrical balance (eq)  =   3.402e-13
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
                                Iterations  =   3
                                   Total H  = 1.110126e+02
@@ -32171,7 +32161,7 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
    OH-             1.063e-07   9.713e-08    -6.973    -7.013    -0.039     (0)  
    H2O             5.556e+01   9.980e-01     1.745    -0.001     0.000     18.07
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -124.156  -124.156     0.001     (0)  
+   CH4             0.000e+00   0.000e+00  -124.202  -124.201     0.001     (0)  
 C(4)          5.840e-03
    HCO3-           4.704e-03   4.303e-03    -2.328    -2.366    -0.039     (0)  
    CO2             9.959e-04   9.975e-04    -3.002    -3.001     0.001     (0)  
@@ -32200,13 +32190,13 @@ Ca            2.451e-03
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    Ca[13C]O3       6.060e-08   6.070e-08    -7.218    -7.217     0.001     (0)  
    CaCO2[18O]      3.269e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-H(0)          5.803e-40
-   H2              2.901e-40   2.906e-40   -39.537   -39.537     0.001     (0)  
-O(0)          9.854e-14
-   O2              4.907e-14   4.916e-14   -13.309   -13.308     0.001     (0)  
-   O[18O]          1.958e-16   1.961e-16   -15.708   -15.707     0.001     (0)  
+H(0)          5.653e-40
+   H2              2.827e-40   2.831e-40   -39.549   -39.548     0.001     (0)  
+O(0)          1.038e-13
+   O2              5.171e-14   5.179e-14   -13.286   -13.286     0.001     (0)  
+   O[18O]          2.063e-16   2.067e-16   -15.685   -15.685     0.001     (0)  
 [13C](-4)     0.000e+00
-   [13C]H4         0.000e+00   0.000e+00  -126.114  -126.114     0.001     (0)  
+   [13C]H4         0.000e+00   0.000e+00  -126.160  -126.159     0.001     (0)  
 [13C](4)      6.481e-05
    H[13C]O3-       5.227e-05   4.782e-05    -4.282    -4.320    -0.039     (0)  
    [13C]O2         1.097e-05   1.099e-05    -4.960    -4.959     0.001     (0)  
@@ -32226,7 +32216,7 @@ O(0)          9.854e-14
    H[13C]O[18O]2-   2.081e-10   1.904e-10    -9.682    -9.720    -0.039     (0)  
    [13C]O2[18O]-2   1.861e-10   1.304e-10    -9.730    -9.885    -0.155     (0)  
 [14C](-4)     0.000e+00
-   [14C]H4         0.000e+00   0.000e+00  -136.629  -136.628     0.001     (0)  
+   [14C]H4         0.000e+00   0.000e+00  -136.675  -136.674     0.001     (0)  
 [14C](4)      1.995e-15
    H[14C]O3-       1.612e-15   1.474e-15   -14.793   -14.831    -0.039     (0)  
    [14C]O2         3.353e-16   3.359e-16   -15.475   -15.474     0.001     (0)  
@@ -32254,23 +32244,23 @@ O(0)          9.854e-14
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-[18O](0)      1.962e-16
-   O[18O]          1.958e-16   1.961e-16   -15.708   -15.707     0.001     (0)  
-   [18O]2          1.954e-19   1.957e-19   -18.709   -18.708     0.001     (0)  
+[18O](0)      2.067e-16
+   O[18O]          2.063e-16   2.067e-16   -15.685   -15.685     0.001     (0)  
+   [18O]2          2.058e-19   2.062e-19   -18.686   -18.686     0.001     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
   [13C][18O]2(g)   -8.86    -10.36   -1.50  [13C][18O]2
-  [13C]H4(g)     -123.25   -126.11   -2.86  [13C]H4
+  [13C]H4(g)     -123.30   -126.16   -2.86  [13C]H4
   [13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
   [13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
   [14C][18O]2(g)  -19.37    -20.87   -1.50  [14C][18O]2
-  [14C]H4(g)     -133.77   -136.63   -2.86  [14C]H4
+  [14C]H4(g)     -133.81   -136.67   -2.86  [14C]H4
   [14C]O2(g)      -14.01    -15.47   -1.47  [14C]O2
   [14C]O[18O](g)  -16.39    -18.17   -1.79  [14C]O[18O]
-  [18O]2(g)       -16.42    -18.71   -2.29  [18O]2
+  [18O]2(g)       -16.40    -18.69   -2.29  [18O]2
   C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
   Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
   Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
@@ -32284,14 +32274,14 @@ O(0)          9.854e-14
   CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
   CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
   Calcite          -0.01     -8.49   -8.48  CaCO3
-  CH4(g)         -121.30   -124.16   -2.86  CH4
+  CH4(g)         -121.34   -124.20   -2.86  CH4
   CO2(g)           -1.53     -3.00   -1.47  CO2
   CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-  H2(g)           -36.39    -39.54   -3.15  H2
+  H2(g)           -36.40    -39.55   -3.15  H2
   H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
   H2O(g)           -1.51     -0.00    1.51  H2O
-  O2(g)           -10.42    -13.31   -2.89  O2
-  O[18O](g)       -13.12    -16.01   -2.89  O[18O]
+  O2(g)           -10.39    -13.29   -2.89  O2
+  O[18O](g)       -13.09    -15.99   -2.89  O[18O]
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -32365,13 +32355,13 @@ Calcite                                     6.56e-03
      R(18O) CO2(aq)      	 2.07915e-03	         36.879  permil    
      R(18O) HCO3-        	 1.99518e-03	        -4.9952  permil    
      R(13C) HCO3-        	 1.11158e-02	        -5.7634  permil    
-     R(14C) HCO3-        	 3.28810e-13	         27.963  pmc       
+     R(14C) HCO3-        	 3.28809e-13	         27.963  pmc       
      R(18O) CO3-2        	 1.99518e-03	        -4.9952  permil    
      R(13C) CO3-2        	 1.10998e-02	        -7.1903  permil    
-     R(14C) CO3-2        	 3.27867e-13	         27.882  pmc       
+     R(14C) CO3-2        	 3.27866e-13	         27.882  pmc       
      R(18O) Calcite      	 2.05262e-03	         23.651  permil    
      R(13C) Calcite      	 1.11378e-02	        -3.7942  permil    
-     R(14C) Calcite      	 3.30114e-13	         28.074  pmc       
+     R(14C) Calcite      	 3.30113e-13	         28.074  pmc       
 
 --------------------------------Isotope Alphas---------------------------------
 
@@ -32381,12 +32371,12 @@ Calcite                                     6.56e-03
 
 Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
 Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
-Alpha 18O O2(aq)/H2O(l)                           1   -2.2251e-09             0
+Alpha 18O O2(aq)/H2O(l)                           1   -2.2353e-09             0
 Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1   -7.6605e-12             0
+Alpha 18O HCO3-/H2O(l)                            1   -6.3283e-12             0
 Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
 Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1   -1.6954e-09             0
+Alpha 18O CO3-2/H2O(l)                            1   -1.6909e-09             0
 Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
 Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
 Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
@@ -32406,14 +32396,14 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.989      Charge balance
-                                       pe  =  11.226      Adjusted to redox equilibrium
+                                       pe  =  11.231      Adjusted to redox equilibrium
                         Activity of water  =   0.998
                  Ionic strength (mol/kgw)  =   7.138e-03
                        Mass of water (kg)  =   9.971e-01
                  Total alkalinity (eq/kg)  =   4.902e-03
                        Total CO2 (mol/kg)  =   5.840e-03
                          Temperature (°C)  =  25.00
-                  Electrical balance (eq)  =   3.128e-13
+                  Electrical balance (eq)  =   3.402e-13
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
                                Iterations  =   3
                                   Total H  = 1.110126e+02
@@ -32428,7 +32418,7 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
    OH-             1.063e-07   9.713e-08    -6.973    -7.013    -0.039     (0)  
    H2O             5.556e+01   9.980e-01     1.745    -0.001     0.000     18.07
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -124.321  -124.321     0.001     (0)  
+   CH4             0.000e+00   0.000e+00  -124.359  -124.358     0.001     (0)  
 C(4)          5.840e-03
    HCO3-           4.704e-03   4.303e-03    -2.328    -2.366    -0.039     (0)  
    CO2             9.958e-04   9.975e-04    -3.002    -3.001     0.001     (0)  
@@ -32457,13 +32447,13 @@ Ca            2.451e-03
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    Ca[13C]O3       6.061e-08   6.071e-08    -7.217    -7.217     0.001     (0)  
    CaCO2[18O]      3.269e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-H(0)          5.277e-40
-   H2              2.638e-40   2.643e-40   -39.579   -39.578     0.001     (0)  
-O(0)          1.192e-13
-   O2              5.935e-14   5.944e-14   -13.227   -13.226     0.001     (0)  
-   O[18O]          2.368e-16   2.372e-16   -15.626   -15.625     0.001     (0)  
+H(0)          5.165e-40
+   H2              2.582e-40   2.587e-40   -39.588   -39.587     0.001     (0)  
+O(0)          1.244e-13
+   O2              6.195e-14   6.205e-14   -13.208   -13.207     0.001     (0)  
+   O[18O]          2.472e-16   2.476e-16   -15.607   -15.606     0.001     (0)  
 [13C](-4)     0.000e+00
-   [13C]H4         0.000e+00   0.000e+00  -126.279  -126.279     0.001     (0)  
+   [13C]H4         0.000e+00   0.000e+00  -126.317  -126.316     0.001     (0)  
 [13C](4)      6.482e-05
    H[13C]O3-       5.229e-05   4.783e-05    -4.282    -4.320    -0.039     (0)  
    [13C]O2         1.097e-05   1.099e-05    -4.960    -4.959     0.001     (0)  
@@ -32483,10 +32473,10 @@ O(0)          1.192e-13
    H[13C]O[18O]2-   2.081e-10   1.904e-10    -9.682    -9.720    -0.039     (0)  
    [13C]O2[18O]-2   1.861e-10   1.304e-10    -9.730    -9.885    -0.155     (0)  
 [14C](-4)     0.000e+00
-   [14C]H4         0.000e+00   0.000e+00  -136.812  -136.811     0.001     (0)  
+   [14C]H4         0.000e+00   0.000e+00  -136.849  -136.849     0.001     (0)  
 [14C](4)      1.915e-15
    H[14C]O3-       1.547e-15   1.415e-15   -14.811   -14.849    -0.039     (0)  
-   [14C]O2         3.218e-16   3.224e-16   -15.492   -15.492     0.001     (0)  
+   [14C]O2         3.218e-16   3.223e-16   -15.492   -15.492     0.001     (0)  
    CaH[14C]O3+     3.266e-17   2.996e-17   -16.486   -16.523    -0.037     (0)  
    H[14C][18O]O2-   3.086e-18   2.823e-18   -17.511   -17.549    -0.039     (0)  
    H[14C]O[18O]O-   3.086e-18   2.823e-18   -17.511   -17.549    -0.039     (0)  
@@ -32511,23 +32501,23 @@ O(0)          1.192e-13
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-[18O](0)      2.373e-16
-   O[18O]          2.368e-16   2.372e-16   -15.626   -15.625     0.001     (0)  
-   [18O]2          2.362e-19   2.366e-19   -18.627   -18.626     0.001     (0)  
+[18O](0)      2.477e-16
+   O[18O]          2.472e-16   2.476e-16   -15.607   -15.606     0.001     (0)  
+   [18O]2          2.466e-19   2.470e-19   -18.608   -18.607     0.001     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
   [13C][18O]2(g)   -8.86    -10.36   -1.50  [13C][18O]2
-  [13C]H4(g)     -123.42   -126.28   -2.86  [13C]H4
+  [13C]H4(g)     -123.46   -126.32   -2.86  [13C]H4
   [13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
   [13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
   [14C][18O]2(g)  -19.39    -20.89   -1.50  [14C][18O]2
-  [14C]H4(g)     -133.95   -136.81   -2.86  [14C]H4
+  [14C]H4(g)     -133.99   -136.85   -2.86  [14C]H4
   [14C]O2(g)      -14.02    -15.49   -1.47  [14C]O2
   [14C]O[18O](g)  -16.40    -18.19   -1.79  [14C]O[18O]
-  [18O]2(g)       -16.34    -18.63   -2.29  [18O]2
+  [18O]2(g)       -16.32    -18.61   -2.29  [18O]2
   C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
   Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
   Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
@@ -32541,14 +32531,14 @@ O(0)          1.192e-13
   CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
   CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
   Calcite          -0.01     -8.49   -8.48  CaCO3
-  CH4(g)         -121.46   -124.32   -2.86  CH4
+  CH4(g)         -121.50   -124.36   -2.86  CH4
   CO2(g)           -1.53     -3.00   -1.47  CO2
   CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-  H2(g)           -36.43    -39.58   -3.15  H2
+  H2(g)           -36.44    -39.59   -3.15  H2
   H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
   H2O(g)           -1.51     -0.00    1.51  H2O
-  O2(g)           -10.33    -13.23   -2.89  O2
-  O[18O](g)       -13.03    -15.93   -2.89  O[18O]
+  O2(g)           -10.31    -13.21   -2.89  O2
+  O[18O](g)       -13.01    -15.91   -2.89  O[18O]
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -32618,17 +32608,17 @@ Calcite                                     7.06e-03
      R(18O) H3O+         	 2.04132e-03	         18.013  permil    
      R(18O) O2(aq)       	 1.99518e-03	        -4.9951  permil    
      R(13C) CO2(aq)      	 1.10224e-02	        -14.114  permil    
-     R(14C) CO2(aq)      	 3.10641e-13	         26.418  pmc       
+     R(14C) CO2(aq)      	 3.10640e-13	         26.418  pmc       
      R(18O) CO2(aq)      	 2.07915e-03	         36.879  permil    
      R(18O) HCO3-        	 1.99518e-03	        -4.9951  permil    
      R(13C) HCO3-        	 1.11183e-02	         -5.537  permil    
      R(14C) HCO3-        	 3.16069e-13	         26.879  pmc       
      R(18O) CO3-2        	 1.99518e-03	        -4.9951  permil    
      R(13C) CO3-2        	 1.11023e-02	        -6.9641  permil    
-     R(14C) CO3-2        	 3.15163e-13	         26.802  pmc       
+     R(14C) CO3-2        	 3.15162e-13	         26.802  pmc       
      R(18O) Calcite      	 2.05263e-03	         23.651  permil    
      R(13C) Calcite      	 1.11403e-02	        -3.5673  permil    
-     R(14C) Calcite      	 3.17323e-13	         26.986  pmc       
+     R(14C) Calcite      	 3.17322e-13	         26.986  pmc       
 
 --------------------------------Isotope Alphas---------------------------------
 
@@ -32638,12 +32628,12 @@ Calcite                                     7.06e-03
 
 Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
 Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
-Alpha 18O O2(aq)/H2O(l)                           1   -2.2721e-09             0
+Alpha 18O O2(aq)/H2O(l)                           1   -2.2825e-09             0
 Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1   -1.7764e-12             0
+Alpha 18O HCO3-/H2O(l)                            1   -4.1078e-12             0
 Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
 Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1   -1.6972e-09             0
+Alpha 18O CO3-2/H2O(l)                            1   -1.6931e-09             0
 Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
 Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
 Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
@@ -32663,14 +32653,14 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.989      Charge balance
-                                       pe  =  11.242      Adjusted to redox equilibrium
+                                       pe  =  11.240      Adjusted to redox equilibrium
                         Activity of water  =   0.998
                  Ionic strength (mol/kgw)  =   7.138e-03
                        Mass of water (kg)  =   9.971e-01
                  Total alkalinity (eq/kg)  =   4.902e-03
                        Total CO2 (mol/kg)  =   5.840e-03
                          Temperature (°C)  =  25.00
-                  Electrical balance (eq)  =   3.128e-13
+                  Electrical balance (eq)  =   3.402e-13
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
                                Iterations  =   3
                                   Total H  = 1.110126e+02
@@ -32685,7 +32675,7 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
    OH-             1.063e-07   9.713e-08    -6.973    -7.013    -0.039     (0)  
    H2O             5.556e+01   9.980e-01     1.745    -0.001     0.000     18.07
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -124.445  -124.445     0.001     (0)  
+   CH4             0.000e+00   0.000e+00  -124.434  -124.433     0.001     (0)  
 C(4)          5.840e-03
    HCO3-           4.704e-03   4.303e-03    -2.328    -2.366    -0.039     (0)  
    CO2             9.958e-04   9.975e-04    -3.002    -3.001     0.001     (0)  
@@ -32714,13 +32704,13 @@ Ca            2.451e-03
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    Ca[13C]O3       6.063e-08   6.073e-08    -7.217    -7.217     0.001     (0)  
    CaCO2[18O]      3.269e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-H(0)          4.914e-40
-   H2              2.457e-40   2.461e-40   -39.610   -39.609     0.001     (0)  
-O(0)          1.374e-13
-   O2              6.844e-14   6.856e-14   -13.165   -13.164     0.001     (0)  
-   O[18O]          2.731e-16   2.736e-16   -15.564   -15.563     0.001     (0)  
+H(0)          4.947e-40
+   H2              2.473e-40   2.478e-40   -39.607   -39.606     0.001     (0)  
+O(0)          1.356e-13
+   O2              6.753e-14   6.764e-14   -13.171   -13.170     0.001     (0)  
+   O[18O]          2.695e-16   2.699e-16   -15.569   -15.569     0.001     (0)  
 [13C](-4)     0.000e+00
-   [13C]H4         0.000e+00   0.000e+00  -126.403  -126.402     0.001     (0)  
+   [13C]H4         0.000e+00   0.000e+00  -126.391  -126.391     0.001     (0)  
 [13C](4)      6.484e-05
    H[13C]O3-       5.230e-05   4.785e-05    -4.282    -4.320    -0.039     (0)  
    [13C]O2         1.098e-05   1.099e-05    -4.960    -4.959     0.001     (0)  
@@ -32740,7 +32730,7 @@ O(0)          1.374e-13
    H[13C]O[18O]2-   2.082e-10   1.905e-10    -9.682    -9.720    -0.039     (0)  
    [13C]O2[18O]-2   1.862e-10   1.304e-10    -9.730    -9.885    -0.155     (0)  
 [14C](-4)     0.000e+00
-   [14C]H4         0.000e+00   0.000e+00  -136.953  -136.952     0.001     (0)  
+   [14C]H4         0.000e+00   0.000e+00  -136.941  -136.941     0.001     (0)  
 [14C](4)      1.840e-15
    H[14C]O3-       1.487e-15   1.360e-15   -14.828   -14.866    -0.039     (0)  
    [14C]O2         3.094e-16   3.099e-16   -15.510   -15.509     0.001     (0)  
@@ -32768,23 +32758,23 @@ O(0)          1.374e-13
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-[18O](0)      2.737e-16
-   O[18O]          2.731e-16   2.736e-16   -15.564   -15.563     0.001     (0)  
-   [18O]2          2.725e-19   2.729e-19   -18.565   -18.564     0.001     (0)  
+[18O](0)      2.700e-16
+   O[18O]          2.695e-16   2.699e-16   -15.569   -15.569     0.001     (0)  
+   [18O]2          2.688e-19   2.693e-19   -18.571   -18.570     0.001     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
   [13C][18O]2(g)   -8.86    -10.36   -1.50  [13C][18O]2
-  [13C]H4(g)     -123.54   -126.40   -2.86  [13C]H4
+  [13C]H4(g)     -123.53   -126.39   -2.86  [13C]H4
   [13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
   [13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
   [14C][18O]2(g)  -19.41    -20.91   -1.50  [14C][18O]2
-  [14C]H4(g)     -134.09   -136.95   -2.86  [14C]H4
+  [14C]H4(g)     -134.08   -136.94   -2.86  [14C]H4
   [14C]O2(g)      -14.04    -15.51   -1.47  [14C]O2
   [14C]O[18O](g)  -16.42    -18.21   -1.79  [14C]O[18O]
-  [18O]2(g)       -16.27    -18.56   -2.29  [18O]2
+  [18O]2(g)       -16.28    -18.57   -2.29  [18O]2
   C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
   Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
   Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
@@ -32798,14 +32788,14 @@ O(0)          1.374e-13
   CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
   CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
   Calcite          -0.01     -8.49   -8.48  CaCO3
-  CH4(g)         -121.58   -124.44   -2.86  CH4
+  CH4(g)         -121.57   -124.43   -2.86  CH4
   CO2(g)           -1.53     -3.00   -1.47  CO2
   CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
   H2(g)           -36.46    -39.61   -3.15  H2
   H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
   H2O(g)           -1.51     -0.00    1.51  H2O
-  O2(g)           -10.27    -13.16   -2.89  O2
-  O[18O](g)       -12.97    -15.86   -2.89  O[18O]
+  O2(g)           -10.28    -13.17   -2.89  O2
+  O[18O](g)       -12.98    -15.87   -2.89  O[18O]
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -32882,7 +32872,7 @@ Calcite                                     7.56e-03
      R(14C) HCO3-        	 3.04279e-13	         25.877  pmc       
      R(18O) CO3-2        	 1.99518e-03	         -4.995  permil    
      R(13C) CO3-2        	 1.11047e-02	        -6.7548  permil    
-     R(14C) CO3-2        	 3.03407e-13	         25.802  pmc       
+     R(14C) CO3-2        	 3.03406e-13	         25.802  pmc       
      R(18O) Calcite      	 2.05263e-03	         23.651  permil    
      R(13C) Calcite      	 1.11427e-02	        -3.3572  permil    
      R(14C) Calcite      	 3.05486e-13	         25.979  pmc       
@@ -32895,12 +32885,12 @@ Calcite                                     7.56e-03
 
 Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
 Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
-Alpha 18O O2(aq)/H2O(l)                           1   -2.2775e-09             0
+Alpha 18O O2(aq)/H2O(l)                           1   -2.2562e-09             0
 Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1   -6.9944e-12             0
+Alpha 18O HCO3-/H2O(l)                            1   -6.5503e-12             0
 Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
 Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1   -1.7398e-09             0
+Alpha 18O CO3-2/H2O(l)                            1   -1.7365e-09             0
 Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
 Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
 Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
@@ -32920,14 +32910,14 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.989      Charge balance
-                                       pe  =  11.263      Adjusted to redox equilibrium
+                                       pe  =  11.258      Adjusted to redox equilibrium
                         Activity of water  =   0.998
                  Ionic strength (mol/kgw)  =   7.138e-03
                        Mass of water (kg)  =   9.971e-01
                  Total alkalinity (eq/kg)  =   4.902e-03
                        Total CO2 (mol/kg)  =   5.840e-03
                          Temperature (°C)  =  25.00
-                  Electrical balance (eq)  =   3.128e-13
+                  Electrical balance (eq)  =   3.401e-13
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
                                Iterations  =   3
                                   Total H  = 1.110126e+02
@@ -32942,7 +32932,7 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
    OH-             1.063e-07   9.713e-08    -6.973    -7.013    -0.039     (0)  
    H2O             5.556e+01   9.980e-01     1.745    -0.001     0.000     18.07
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -124.620  -124.619     0.001     (0)  
+   CH4             0.000e+00   0.000e+00  -124.573  -124.572     0.001     (0)  
 C(4)          5.840e-03
    HCO3-           4.704e-03   4.303e-03    -2.328    -2.366    -0.039     (0)  
    CO2             9.958e-04   9.975e-04    -3.002    -3.001     0.001     (0)  
@@ -32971,13 +32961,13 @@ Ca            2.451e-03
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    Ca[13C]O3       6.064e-08   6.074e-08    -7.217    -7.217     0.001     (0)  
    CaCO2[18O]      3.269e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-H(0)          4.445e-40
-   H2              2.222e-40   2.226e-40   -39.653   -39.652     0.001     (0)  
-O(0)          1.679e-13
-   O2              8.364e-14   8.378e-14   -13.078   -13.077     0.001     (0)  
-   O[18O]          3.338e-16   3.343e-16   -15.477   -15.476     0.001     (0)  
+H(0)          4.567e-40
+   H2              2.283e-40   2.287e-40   -39.641   -39.641     0.001     (0)  
+O(0)          1.591e-13
+   O2              7.923e-14   7.936e-14   -13.101   -13.100     0.001     (0)  
+   O[18O]          3.162e-16   3.167e-16   -15.500   -15.499     0.001     (0)  
 [13C](-4)     0.000e+00
-   [13C]H4         0.000e+00   0.000e+00  -126.577  -126.576     0.001     (0)  
+   [13C]H4         0.000e+00   0.000e+00  -126.530  -126.529     0.001     (0)  
 [13C](4)      6.485e-05
    H[13C]O3-       5.231e-05   4.786e-05    -4.281    -4.320    -0.039     (0)  
    [13C]O2         1.098e-05   1.100e-05    -4.959    -4.959     0.001     (0)  
@@ -32997,7 +32987,7 @@ O(0)          1.679e-13
    H[13C]O[18O]2-   2.082e-10   1.905e-10    -9.681    -9.720    -0.039     (0)  
    [13C]O2[18O]-2   1.862e-10   1.304e-10    -9.730    -9.885    -0.155     (0)  
 [14C](-4)     0.000e+00
-   [14C]H4         0.000e+00   0.000e+00  -137.144  -137.143     0.001     (0)  
+   [14C]H4         0.000e+00   0.000e+00  -137.097  -137.096     0.001     (0)  
 [14C](4)      1.772e-15
    H[14C]O3-       1.431e-15   1.309e-15   -14.844   -14.883    -0.039     (0)  
    [14C]O2         2.978e-16   2.983e-16   -15.526   -15.525     0.001     (0)  
@@ -33025,23 +33015,23 @@ O(0)          1.679e-13
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-[18O](0)      3.344e-16
-   O[18O]          3.338e-16   3.343e-16   -15.477   -15.476     0.001     (0)  
-   [18O]2          3.330e-19   3.335e-19   -18.478   -18.477     0.001     (0)  
+[18O](0)      3.168e-16
+   O[18O]          3.162e-16   3.167e-16   -15.500   -15.499     0.001     (0)  
+   [18O]2          3.154e-19   3.159e-19   -18.501   -18.500     0.001     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
   [13C][18O]2(g)   -8.86    -10.36   -1.50  [13C][18O]2
-  [13C]H4(g)     -123.72   -126.58   -2.86  [13C]H4
+  [13C]H4(g)     -123.67   -126.53   -2.86  [13C]H4
   [13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
   [13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
   [14C][18O]2(g)  -19.42    -20.93   -1.50  [14C][18O]2
-  [14C]H4(g)     -134.28   -137.14   -2.86  [14C]H4
+  [14C]H4(g)     -134.24   -137.10   -2.86  [14C]H4
   [14C]O2(g)      -14.06    -15.53   -1.47  [14C]O2
   [14C]O[18O](g)  -16.44    -18.23   -1.79  [14C]O[18O]
-  [18O]2(g)       -16.19    -18.48   -2.29  [18O]2
+  [18O]2(g)       -16.21    -18.50   -2.29  [18O]2
   C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
   Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
   Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
@@ -33055,14 +33045,14 @@ O(0)          1.679e-13
   CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
   CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
   Calcite          -0.01     -8.49   -8.48  CaCO3
-  CH4(g)         -121.76   -124.62   -2.86  CH4
+  CH4(g)         -121.71   -124.57   -2.86  CH4
   CO2(g)           -1.53     -3.00   -1.47  CO2
   CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-  H2(g)           -36.50    -39.65   -3.15  H2
+  H2(g)           -36.49    -39.64   -3.15  H2
   H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
   H2O(g)           -1.51     -0.00    1.51  H2O
-  O2(g)           -10.18    -13.08   -2.89  O2
-  O[18O](g)       -12.88    -15.78   -2.89  O[18O]
+  O2(g)           -10.21    -13.10   -2.89  O2
+  O[18O](g)       -12.91    -15.80   -2.89  O[18O]
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -33126,7 +33116,7 @@ Calcite                                     8.06e-03
 
      R(18O)              	 1.99519e-03	        -4.9933  permil    
      R(13C)              	 1.11064e-02	         -6.604  permil    
-     R(14C)              	 2.92474e-13	         24.873  pmc       
+     R(14C)              	 2.92473e-13	         24.873  pmc       
      R(18O) H2O(l)       	 1.99518e-03	        -4.9948  permil    
      R(18O) OH-          	 1.92122e-03	        -41.882  permil    
      R(18O) H3O+         	 2.04132e-03	         18.013  permil    
@@ -33142,7 +33132,7 @@ Calcite                                     8.06e-03
      R(14C) CO3-2        	 2.92496e-13	         24.874  pmc       
      R(18O) Calcite      	 2.05263e-03	         23.651  permil    
      R(13C) Calcite      	 1.11448e-02	        -3.1623  permil    
-     R(14C) Calcite      	 2.94501e-13	         25.045  pmc       
+     R(14C) Calcite      	 2.94500e-13	         25.045  pmc       
 
 --------------------------------Isotope Alphas---------------------------------
 
@@ -33152,12 +33142,12 @@ Calcite                                     8.06e-03
 
 Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
 Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
-Alpha 18O O2(aq)/H2O(l)                           1   -2.2434e-09             0
+Alpha 18O O2(aq)/H2O(l)                           1   -2.2223e-09             0
 Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1   -1.3323e-12             0
+Alpha 18O HCO3-/H2O(l)                            1    -4.996e-12             0
 Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
 Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1   -1.6931e-09             0
+Alpha 18O CO3-2/H2O(l)                            1    -1.827e-09             0
 Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
 Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
 Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
@@ -33177,14 +33167,14 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.989      Charge balance
-                                       pe  =  11.246      Adjusted to redox equilibrium
+                                       pe  =  11.244      Adjusted to redox equilibrium
                         Activity of water  =   0.998
                  Ionic strength (mol/kgw)  =   7.138e-03
                        Mass of water (kg)  =   9.971e-01
                  Total alkalinity (eq/kg)  =   4.902e-03
                        Total CO2 (mol/kg)  =   5.840e-03
                          Temperature (°C)  =  25.00
-                  Electrical balance (eq)  =   3.128e-13
+                  Electrical balance (eq)  =   3.401e-13
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
                                Iterations  =   3
                                   Total H  = 1.110126e+02
@@ -33199,7 +33189,7 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
    OH-             1.063e-07   9.713e-08    -6.973    -7.013    -0.039     (0)  
    H2O             5.556e+01   9.980e-01     1.745    -0.001     0.000     18.07
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -124.476  -124.476     0.001     (0)  
+   CH4             0.000e+00   0.000e+00  -124.465  -124.464     0.001     (0)  
 C(4)          5.840e-03
    HCO3-           4.704e-03   4.303e-03    -2.328    -2.366    -0.039     (0)  
    CO2             9.958e-04   9.975e-04    -3.002    -3.001     0.001     (0)  
@@ -33228,13 +33218,13 @@ Ca            2.451e-03
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    Ca[13C]O3       6.065e-08   6.075e-08    -7.217    -7.216     0.001     (0)  
    CaCO2[18O]      3.269e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-H(0)          4.827e-40
-   H2              2.414e-40   2.418e-40   -39.617   -39.617     0.001     (0)  
-O(0)          1.424e-13
-   O2              7.092e-14   7.104e-14   -13.149   -13.148     0.001     (0)  
-   O[18O]          2.830e-16   2.835e-16   -15.548   -15.547     0.001     (0)  
+H(0)          4.858e-40
+   H2              2.429e-40   2.433e-40   -39.615   -39.614     0.001     (0)  
+O(0)          1.406e-13
+   O2              7.001e-14   7.013e-14   -13.155   -13.154     0.001     (0)  
+   O[18O]          2.794e-16   2.798e-16   -15.554   -15.553     0.001     (0)  
 [13C](-4)     0.000e+00
-   [13C]H4         0.000e+00   0.000e+00  -126.434  -126.433     0.001     (0)  
+   [13C]H4         0.000e+00   0.000e+00  -126.423  -126.422     0.001     (0)  
 [13C](4)      6.486e-05
    H[13C]O3-       5.232e-05   4.786e-05    -4.281    -4.320    -0.039     (0)  
    [13C]O2         1.098e-05   1.100e-05    -4.959    -4.959     0.001     (0)  
@@ -33254,7 +33244,7 @@ O(0)          1.424e-13
    H[13C]O[18O]2-   2.083e-10   1.905e-10    -9.681    -9.720    -0.039     (0)  
    [13C]O2[18O]-2   1.862e-10   1.305e-10    -9.730    -9.885    -0.155     (0)  
 [14C](-4)     0.000e+00
-   [14C]H4         0.000e+00   0.000e+00  -137.016  -137.016     0.001     (0)  
+   [14C]H4         0.000e+00   0.000e+00  -137.005  -137.004     0.001     (0)  
 [14C](4)      1.708e-15
    H[14C]O3-       1.380e-15   1.262e-15   -14.860   -14.899    -0.039     (0)  
    [14C]O2         2.871e-16   2.876e-16   -15.542   -15.541     0.001     (0)  
@@ -33282,20 +33272,20 @@ O(0)          1.424e-13
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-[18O](0)      2.836e-16
-   O[18O]          2.830e-16   2.835e-16   -15.548   -15.547     0.001     (0)  
-   [18O]2          2.823e-19   2.828e-19   -18.549   -18.549     0.001     (0)  
+[18O](0)      2.799e-16
+   O[18O]          2.794e-16   2.798e-16   -15.554   -15.553     0.001     (0)  
+   [18O]2          2.787e-19   2.792e-19   -18.555   -18.554     0.001     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
   [13C][18O]2(g)   -8.86    -10.36   -1.50  [13C][18O]2
-  [13C]H4(g)     -123.57   -126.43   -2.86  [13C]H4
+  [13C]H4(g)     -123.56   -126.42   -2.86  [13C]H4
   [13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
   [13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
   [14C][18O]2(g)  -19.44    -20.94   -1.50  [14C][18O]2
-  [14C]H4(g)     -134.16   -137.02   -2.86  [14C]H4
+  [14C]H4(g)     -134.14   -137.00   -2.86  [14C]H4
   [14C]O2(g)      -14.07    -15.54   -1.47  [14C]O2
   [14C]O[18O](g)  -16.45    -18.24   -1.79  [14C]O[18O]
   [18O]2(g)       -16.26    -18.55   -2.29  [18O]2
@@ -33312,10 +33302,10 @@ O(0)          1.424e-13
   CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
   CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
   Calcite          -0.01     -8.49   -8.48  CaCO3
-  CH4(g)         -121.62   -124.48   -2.86  CH4
+  CH4(g)         -121.60   -124.46   -2.86  CH4
   CO2(g)           -1.53     -3.00   -1.47  CO2
   CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-  H2(g)           -36.47    -39.62   -3.15  H2
+  H2(g)           -36.46    -39.61   -3.15  H2
   H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
   H2O(g)           -1.51     -0.00    1.51  H2O
   O2(g)           -10.26    -13.15   -2.89  O2
@@ -33389,7 +33379,7 @@ Calcite                                     8.56e-03
      R(18O) H3O+         	 2.04132e-03	         18.013  permil    
      R(18O) O2(aq)       	 1.99518e-03	        -4.9947  permil    
      R(13C) CO2(aq)      	 1.10289e-02	        -13.534  permil    
-     R(14C) CO2(aq)      	 2.78292e-13	         23.667  pmc       
+     R(14C) CO2(aq)      	 2.78291e-13	         23.667  pmc       
      R(18O) CO2(aq)      	 2.07915e-03	         36.879  permil    
      R(18O) HCO3-        	 1.99518e-03	        -4.9947  permil    
      R(13C) HCO3-        	 1.11248e-02	        -4.9517  permil    
@@ -33409,12 +33399,12 @@ Calcite                                     8.56e-03
 
 Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
 Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
-Alpha 18O O2(aq)/H2O(l)                           1   -2.2675e-09             0
+Alpha 18O O2(aq)/H2O(l)                           1   -2.2791e-09             0
 Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1   -5.4401e-12             0
+Alpha 18O HCO3-/H2O(l)                            1   -4.5519e-12             0
 Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
 Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1   -1.6435e-09             0
+Alpha 18O CO3-2/H2O(l)                            1    -1.642e-09             0
 Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
 Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
 Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
@@ -33434,14 +33424,14 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.989      Charge balance
-                                       pe  =  11.262      Adjusted to redox equilibrium
+                                       pe  =  11.270      Adjusted to redox equilibrium
                         Activity of water  =   0.998
                  Ionic strength (mol/kgw)  =   7.138e-03
                        Mass of water (kg)  =   9.971e-01
                  Total alkalinity (eq/kg)  =   4.902e-03
                        Total CO2 (mol/kg)  =   5.840e-03
                          Temperature (°C)  =  25.00
-                  Electrical balance (eq)  =   3.128e-13
+                  Electrical balance (eq)  =   3.401e-13
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
                                Iterations  =   3
                                   Total H  = 1.110126e+02
@@ -33456,7 +33446,7 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
    OH-             1.063e-07   9.713e-08    -6.973    -7.013    -0.039     (0)  
    H2O             5.556e+01   9.980e-01     1.745    -0.001     0.000     18.07
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -124.609  -124.609     0.001     (0)  
+   CH4             0.000e+00   0.000e+00  -124.672  -124.672     0.001     (0)  
 C(4)          5.840e-03
    HCO3-           4.704e-03   4.303e-03    -2.328    -2.366    -0.039     (0)  
    CO2             9.958e-04   9.975e-04    -3.002    -3.001     0.001     (0)  
@@ -33485,13 +33475,13 @@ Ca            2.451e-03
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    Ca[13C]O3       6.066e-08   6.076e-08    -7.217    -7.216     0.001     (0)  
    CaCO2[18O]      3.269e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-H(0)          4.471e-40
-   H2              2.236e-40   2.239e-40   -39.651   -39.650     0.001     (0)  
-O(0)          1.660e-13
-   O2              8.267e-14   8.280e-14   -13.083   -13.082     0.001     (0)  
-   O[18O]          3.299e-16   3.304e-16   -15.482   -15.481     0.001     (0)  
+H(0)          4.312e-40
+   H2              2.156e-40   2.159e-40   -39.666   -39.666     0.001     (0)  
+O(0)          1.785e-13
+   O2              8.890e-14   8.904e-14   -13.051   -13.050     0.001     (0)  
+   O[18O]          3.547e-16   3.553e-16   -15.450   -15.449     0.001     (0)  
 [13C](-4)     0.000e+00
-   [13C]H4         0.000e+00   0.000e+00  -126.567  -126.566     0.001     (0)  
+   [13C]H4         0.000e+00   0.000e+00  -126.630  -126.629     0.001     (0)  
 [13C](4)      6.487e-05
    H[13C]O3-       5.233e-05   4.787e-05    -4.281    -4.320    -0.039     (0)  
    [13C]O2         1.098e-05   1.100e-05    -4.959    -4.959     0.001     (0)  
@@ -33511,7 +33501,7 @@ O(0)          1.660e-13
    H[13C]O[18O]2-   2.083e-10   1.906e-10    -9.681    -9.720    -0.039     (0)  
    [13C]O2[18O]-2   1.863e-10   1.305e-10    -9.730    -9.884    -0.155     (0)  
 [14C](-4)     0.000e+00
-   [14C]H4         0.000e+00   0.000e+00  -137.165  -137.164     0.001     (0)  
+   [14C]H4         0.000e+00   0.000e+00  -137.228  -137.227     0.001     (0)  
 [14C](4)      1.649e-15
    H[14C]O3-       1.332e-15   1.218e-15   -14.876   -14.914    -0.039     (0)  
    [14C]O2         2.771e-16   2.776e-16   -15.557   -15.557     0.001     (0)  
@@ -33539,23 +33529,23 @@ O(0)          1.660e-13
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-[18O](0)      3.305e-16
-   O[18O]          3.299e-16   3.304e-16   -15.482   -15.481     0.001     (0)  
-   [18O]2          3.291e-19   3.296e-19   -18.483   -18.482     0.001     (0)  
+[18O](0)      3.554e-16
+   O[18O]          3.547e-16   3.553e-16   -15.450   -15.449     0.001     (0)  
+   [18O]2          3.539e-19   3.545e-19   -18.451   -18.450     0.001     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
   [13C][18O]2(g)   -8.86    -10.36   -1.50  [13C][18O]2
-  [13C]H4(g)     -123.71   -126.57   -2.86  [13C]H4
+  [13C]H4(g)     -123.77   -126.63   -2.86  [13C]H4
   [13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
   [13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
   [14C][18O]2(g)  -19.45    -20.96   -1.50  [14C][18O]2
-  [14C]H4(g)     -134.30   -137.16   -2.86  [14C]H4
+  [14C]H4(g)     -134.37   -137.23   -2.86  [14C]H4
   [14C]O2(g)      -14.09    -15.56   -1.47  [14C]O2
   [14C]O[18O](g)  -16.47    -18.26   -1.79  [14C]O[18O]
-  [18O]2(g)       -16.19    -18.48   -2.29  [18O]2
+  [18O]2(g)       -16.16    -18.45   -2.29  [18O]2
   C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
   Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
   Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
@@ -33569,14 +33559,14 @@ O(0)          1.660e-13
   CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
   CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
   Calcite          -0.01     -8.49   -8.48  CaCO3
-  CH4(g)         -121.75   -124.61   -2.86  CH4
+  CH4(g)         -121.81   -124.67   -2.86  CH4
   CO2(g)           -1.53     -3.00   -1.47  CO2
   CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-  H2(g)           -36.50    -39.65   -3.15  H2
+  H2(g)           -36.52    -39.67   -3.15  H2
   H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
   H2O(g)           -1.51     -0.00    1.51  H2O
-  O2(g)           -10.19    -13.08   -2.89  O2
-  O[18O](g)       -12.89    -15.78   -2.89  O[18O]
+  O2(g)           -10.16    -13.05   -2.89  O2
+  O[18O](g)       -12.86    -15.75   -2.89  O[18O]
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -33646,7 +33636,7 @@ Calcite                                     9.06e-03
      R(18O) H3O+         	 2.04132e-03	         18.013  permil    
      R(18O) O2(aq)       	 1.99518e-03	        -4.9945  permil    
      R(13C) CO2(aq)      	 1.10308e-02	        -13.366  permil    
-     R(14C) CO2(aq)      	 2.68956e-13	         22.873  pmc       
+     R(14C) CO2(aq)      	 2.68955e-13	         22.873  pmc       
      R(18O) CO2(aq)      	 2.07915e-03	         36.879  permil    
      R(18O) HCO3-        	 1.99518e-03	        -4.9945  permil    
      R(13C) HCO3-        	 1.11267e-02	        -4.7828  permil    
@@ -33666,12 +33656,12 @@ Calcite                                     9.06e-03
 
 Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
 Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
-Alpha 18O O2(aq)/H2O(l)                           1   -2.2847e-09             0
+Alpha 18O O2(aq)/H2O(l)                           1   -2.2645e-09             0
 Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1   -2.4425e-12             0
+Alpha 18O HCO3-/H2O(l)                            1   -5.8842e-12             0
 Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
 Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1    -1.648e-09             0
+Alpha 18O CO3-2/H2O(l)                            1   -1.6457e-09             0
 Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
 Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
 Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
@@ -33691,14 +33681,14 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.989      Charge balance
-                                       pe  =  11.270      Adjusted to redox equilibrium
+                                       pe  =  11.281      Adjusted to redox equilibrium
                         Activity of water  =   0.998
                  Ionic strength (mol/kgw)  =   7.138e-03
                        Mass of water (kg)  =   9.971e-01
                  Total alkalinity (eq/kg)  =   4.902e-03
                        Total CO2 (mol/kg)  =   5.840e-03
                          Temperature (°C)  =  25.00
-                  Electrical balance (eq)  =   3.128e-13
+                  Electrical balance (eq)  =   3.401e-13
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
                                Iterations  =   3
                                   Total H  = 1.110126e+02
@@ -33713,7 +33703,7 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
    OH-             1.063e-07   9.713e-08    -6.973    -7.013    -0.039     (0)  
    H2O             5.556e+01   9.980e-01     1.745    -0.001     0.000     18.07
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -124.669  -124.669     0.001     (0)  
+   CH4             0.000e+00   0.000e+00  -124.760  -124.759     0.001     (0)  
 C(4)          5.840e-03
    HCO3-           4.704e-03   4.303e-03    -2.328    -2.366    -0.039     (0)  
    CO2             9.958e-04   9.975e-04    -3.002    -3.001     0.001     (0)  
@@ -33742,13 +33732,13 @@ Ca            2.451e-03
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    Ca[13C]O3       6.067e-08   6.077e-08    -7.217    -7.216     0.001     (0)  
    CaCO2[18O]      3.269e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-H(0)          4.320e-40
-   H2              2.160e-40   2.163e-40   -39.666   -39.665     0.001     (0)  
-O(0)          1.778e-13
-   O2              8.857e-14   8.871e-14   -13.053   -13.052     0.001     (0)  
-   O[18O]          3.534e-16   3.540e-16   -15.452   -15.451     0.001     (0)  
+H(0)          4.100e-40
+   H2              2.050e-40   2.054e-40   -39.688   -39.688     0.001     (0)  
+O(0)          1.974e-13
+   O2              9.830e-14   9.846e-14   -13.007   -13.007     0.001     (0)  
+   O[18O]          3.922e-16   3.929e-16   -15.406   -15.406     0.001     (0)  
 [13C](-4)     0.000e+00
-   [13C]H4         0.000e+00   0.000e+00  -126.627  -126.626     0.001     (0)  
+   [13C]H4         0.000e+00   0.000e+00  -126.717  -126.716     0.001     (0)  
 [13C](4)      6.489e-05
    H[13C]O3-       5.234e-05   4.788e-05    -4.281    -4.320    -0.039     (0)  
    [13C]O2         1.098e-05   1.100e-05    -4.959    -4.958     0.001     (0)  
@@ -33768,7 +33758,7 @@ O(0)          1.778e-13
    H[13C]O[18O]2-   2.083e-10   1.906e-10    -9.681    -9.720    -0.039     (0)  
    [13C]O2[18O]-2   1.863e-10   1.305e-10    -9.730    -9.884    -0.155     (0)  
 [14C](-4)     0.000e+00
-   [14C]H4         0.000e+00   0.000e+00  -137.240  -137.239     0.001     (0)  
+   [14C]H4         0.000e+00   0.000e+00  -137.330  -137.329     0.001     (0)  
 [14C](4)      1.593e-15
    H[14C]O3-       1.287e-15   1.178e-15   -14.890   -14.929    -0.039     (0)  
    [14C]O2         2.678e-16   2.683e-16   -15.572   -15.571     0.001     (0)  
@@ -33796,23 +33786,23 @@ O(0)          1.778e-13
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-[18O](0)      3.541e-16
-   O[18O]          3.534e-16   3.540e-16   -15.452   -15.451     0.001     (0)  
-   [18O]2          3.526e-19   3.532e-19   -18.453   -18.452     0.001     (0)  
+[18O](0)      3.930e-16
+   O[18O]          3.922e-16   3.929e-16   -15.406   -15.406     0.001     (0)  
+   [18O]2          3.913e-19   3.919e-19   -18.407   -18.407     0.001     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
   [13C][18O]2(g)   -8.86    -10.36   -1.50  [13C][18O]2
-  [13C]H4(g)     -123.77   -126.63   -2.86  [13C]H4
+  [13C]H4(g)     -123.86   -126.72   -2.86  [13C]H4
   [13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
   [13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
   [14C][18O]2(g)  -19.47    -20.97   -1.50  [14C][18O]2
-  [14C]H4(g)     -134.38   -137.24   -2.86  [14C]H4
+  [14C]H4(g)     -134.47   -137.33   -2.86  [14C]H4
   [14C]O2(g)      -14.10    -15.57   -1.47  [14C]O2
   [14C]O[18O](g)  -16.48    -18.27   -1.79  [14C]O[18O]
-  [18O]2(g)       -16.16    -18.45   -2.29  [18O]2
+  [18O]2(g)       -16.12    -18.41   -2.29  [18O]2
   C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
   Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
   Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
@@ -33826,14 +33816,14 @@ O(0)          1.778e-13
   CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
   CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
   Calcite          -0.01     -8.49   -8.48  CaCO3
-  CH4(g)         -121.81   -124.67   -2.86  CH4
+  CH4(g)         -121.90   -124.76   -2.86  CH4
   CO2(g)           -1.53     -3.00   -1.47  CO2
   CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-  H2(g)           -36.51    -39.66   -3.15  H2
+  H2(g)           -36.54    -39.69   -3.15  H2
   H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
   H2O(g)           -1.51     -0.00    1.51  H2O
-  O2(g)           -10.16    -13.05   -2.89  O2
-  O[18O](g)       -12.86    -15.75   -2.89  O[18O]
+  O2(g)           -10.11    -13.01   -2.89  O2
+  O[18O](g)       -12.81    -15.71   -2.89  O[18O]
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -33897,7 +33887,7 @@ Calcite                                     9.56e-03
 
      R(18O)              	 1.99519e-03	        -4.9929  permil    
      R(13C)              	 1.11120e-02	        -6.0968  permil    
-     R(14C)              	 2.63994e-13	         22.451  pmc       
+     R(14C)              	 2.63993e-13	         22.451  pmc       
      R(18O) H2O(l)       	 1.99519e-03	        -4.9944  permil    
      R(18O) OH-          	 1.92122e-03	        -41.882  permil    
      R(18O) H3O+         	 2.04132e-03	         18.013  permil    
@@ -33923,12 +33913,12 @@ Calcite                                     9.56e-03
 
 Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
 Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
-Alpha 18O O2(aq)/H2O(l)                           1   -2.2652e-09             0
+Alpha 18O O2(aq)/H2O(l)                           1   -2.2436e-09             0
 Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1   -2.5535e-12             0
+Alpha 18O HCO3-/H2O(l)                            1   -1.9984e-12             0
 Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
 Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1   -1.7181e-09             0
+Alpha 18O CO3-2/H2O(l)                            1   -1.7145e-09             0
 Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
 Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
 Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
@@ -33948,14 +33938,14 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.989      Charge balance
-                                       pe  =  11.263      Adjusted to redox equilibrium
+                                       pe  =  11.283      Adjusted to redox equilibrium
                         Activity of water  =   0.998
                  Ionic strength (mol/kgw)  =   7.138e-03
                        Mass of water (kg)  =   9.971e-01
                  Total alkalinity (eq/kg)  =   4.902e-03
                        Total CO2 (mol/kg)  =   5.840e-03
                          Temperature (°C)  =  25.00
-                  Electrical balance (eq)  =   3.128e-13
+                  Electrical balance (eq)  =   3.402e-13
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
                                Iterations  =   3
                                   Total H  = 1.110126e+02
@@ -33970,7 +33960,7 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
    OH-             1.063e-07   9.713e-08    -6.973    -7.013    -0.039     (0)  
    H2O             5.556e+01   9.980e-01     1.745    -0.001     0.000     18.07
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -124.614  -124.613     0.001     (0)  
+   CH4             0.000e+00   0.000e+00  -124.775  -124.774     0.001     (0)  
 C(4)          5.840e-03
    HCO3-           4.704e-03   4.303e-03    -2.328    -2.366    -0.039     (0)  
    CO2             9.958e-04   9.975e-04    -3.002    -3.001     0.001     (0)  
@@ -33999,13 +33989,13 @@ Ca            2.451e-03
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    Ca[13C]O3       6.068e-08   6.078e-08    -7.217    -7.216     0.001     (0)  
    CaCO2[18O]      3.269e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-H(0)          4.459e-40
-   H2              2.229e-40   2.233e-40   -39.652   -39.651     0.001     (0)  
-O(0)          1.669e-13
-   O2              8.312e-14   8.326e-14   -13.080   -13.080     0.001     (0)  
-   O[18O]          3.317e-16   3.322e-16   -15.479   -15.479     0.001     (0)  
+H(0)          4.065e-40
+   H2              2.032e-40   2.036e-40   -39.692   -39.691     0.001     (0)  
+O(0)          2.009e-13
+   O2              1.000e-13   1.002e-13   -13.000   -12.999     0.001     (0)  
+   O[18O]          3.992e-16   3.998e-16   -15.399   -15.398     0.001     (0)  
 [13C](-4)     0.000e+00
-   [13C]H4         0.000e+00   0.000e+00  -126.571  -126.571     0.001     (0)  
+   [13C]H4         0.000e+00   0.000e+00  -126.732  -126.732     0.001     (0)  
 [13C](4)      6.490e-05
    H[13C]O3-       5.234e-05   4.789e-05    -4.281    -4.320    -0.039     (0)  
    [13C]O2         1.099e-05   1.100e-05    -4.959    -4.958     0.001     (0)  
@@ -34025,7 +34015,7 @@ O(0)          1.669e-13
    H[13C]O[18O]2-   2.084e-10   1.906e-10    -9.681    -9.720    -0.039     (0)  
    [13C]O2[18O]-2   1.863e-10   1.305e-10    -9.730    -9.884    -0.155     (0)  
 [14C](-4)     0.000e+00
-   [14C]H4         0.000e+00   0.000e+00  -137.199  -137.198     0.001     (0)  
+   [14C]H4         0.000e+00   0.000e+00  -137.360  -137.359     0.001     (0)  
 [14C](4)      1.542e-15
    H[14C]O3-       1.245e-15   1.139e-15   -14.905   -14.943    -0.039     (0)  
    [14C]O2         2.591e-16   2.596e-16   -15.586   -15.586     0.001     (0)  
@@ -34053,23 +34043,23 @@ O(0)          1.669e-13
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-[18O](0)      3.323e-16
-   O[18O]          3.317e-16   3.322e-16   -15.479   -15.479     0.001     (0)  
-   [18O]2          3.309e-19   3.314e-19   -18.480   -18.480     0.001     (0)  
+[18O](0)      4.000e-16
+   O[18O]          3.992e-16   3.998e-16   -15.399   -15.398     0.001     (0)  
+   [18O]2          3.982e-19   3.988e-19   -18.400   -18.399     0.001     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
   [13C][18O]2(g)   -8.86    -10.36   -1.50  [13C][18O]2
-  [13C]H4(g)     -123.71   -126.57   -2.86  [13C]H4
+  [13C]H4(g)     -123.87   -126.73   -2.86  [13C]H4
   [13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
   [13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
   [14C][18O]2(g)  -19.48    -20.99   -1.50  [14C][18O]2
-  [14C]H4(g)     -134.34   -137.20   -2.86  [14C]H4
+  [14C]H4(g)     -134.50   -137.36   -2.86  [14C]H4
   [14C]O2(g)      -14.12    -15.59   -1.47  [14C]O2
   [14C]O[18O](g)  -16.50    -18.29   -1.79  [14C]O[18O]
-  [18O]2(g)       -16.19    -18.48   -2.29  [18O]2
+  [18O]2(g)       -16.11    -18.40   -2.29  [18O]2
   C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
   Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
   Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
@@ -34083,14 +34073,14 @@ O(0)          1.669e-13
   CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
   CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
   Calcite          -0.01     -8.49   -8.48  CaCO3
-  CH4(g)         -121.75   -124.61   -2.86  CH4
+  CH4(g)         -121.91   -124.77   -2.86  CH4
   CO2(g)           -1.53     -3.00   -1.47  CO2
   CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-  H2(g)           -36.50    -39.65   -3.15  H2
+  H2(g)           -36.54    -39.69   -3.15  H2
   H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
   H2O(g)           -1.51     -0.00    1.51  H2O
-  O2(g)           -10.19    -13.08   -2.89  O2
-  O[18O](g)       -12.89    -15.78   -2.89  O[18O]
+  O2(g)           -10.11    -13.00   -2.89  O2
+  O[18O](g)       -12.81    -15.70   -2.89  O[18O]
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -34160,7 +34150,7 @@ Calcite                                     1.01e-02
      R(18O) H3O+         	 2.04132e-03	         18.014  permil    
      R(18O) O2(aq)       	 1.99519e-03	        -4.9943  permil    
      R(13C) CO2(aq)      	 1.10342e-02	        -13.063  permil    
-     R(14C) CO2(aq)      	 2.52045e-13	         21.434  pmc       
+     R(14C) CO2(aq)      	 2.52044e-13	         21.434  pmc       
      R(18O) CO2(aq)      	 2.07915e-03	          36.88  permil    
      R(18O) HCO3-        	 1.99519e-03	        -4.9943  permil    
      R(13C) HCO3-        	 1.11301e-02	        -4.4767  permil    
@@ -34180,12 +34170,12 @@ Calcite                                     1.01e-02
 
 Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
 Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
-Alpha 18O O2(aq)/H2O(l)                           1   -2.2393e-09             0
+Alpha 18O O2(aq)/H2O(l)                           1   -2.2503e-09             0
 Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1   -1.5543e-12             0
+Alpha 18O HCO3-/H2O(l)                            1   -8.8818e-13             0
 Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
 Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1   -1.6444e-09             0
+Alpha 18O CO3-2/H2O(l)                            1   -1.5749e-09             0
 Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
 Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
 Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
@@ -34205,14 +34195,14 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.989      Charge balance
-                                       pe  =  11.281      Adjusted to redox equilibrium
+                                       pe  =  11.295      Adjusted to redox equilibrium
                         Activity of water  =   0.998
                  Ionic strength (mol/kgw)  =   7.138e-03
                        Mass of water (kg)  =   9.971e-01
                  Total alkalinity (eq/kg)  =   4.902e-03
                        Total CO2 (mol/kg)  =   5.840e-03
                          Temperature (°C)  =  25.00
-                  Electrical balance (eq)  =   3.128e-13
+                  Electrical balance (eq)  =   3.402e-13
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
                                Iterations  =   3
                                   Total H  = 1.110126e+02
@@ -34227,7 +34217,7 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
    OH-             1.063e-07   9.713e-08    -6.973    -7.013    -0.039     (0)  
    H2O             5.556e+01   9.980e-01     1.745    -0.001     0.000     18.07
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -124.759  -124.758     0.001     (0)  
+   CH4             0.000e+00   0.000e+00  -124.869  -124.869     0.001     (0)  
 C(4)          5.840e-03
    HCO3-           4.704e-03   4.303e-03    -2.328    -2.366    -0.039     (0)  
    CO2             9.958e-04   9.975e-04    -3.002    -3.001     0.001     (0)  
@@ -34256,13 +34246,13 @@ Ca            2.451e-03
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    Ca[13C]O3       6.069e-08   6.079e-08    -7.217    -7.216     0.001     (0)  
    CaCO2[18O]      3.269e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-H(0)          4.103e-40
-   H2              2.052e-40   2.055e-40   -39.688   -39.687     0.001     (0)  
-O(0)          1.971e-13
-   O2              9.816e-14   9.832e-14   -13.008   -13.007     0.001     (0)  
-   O[18O]          3.917e-16   3.923e-16   -15.407   -15.406     0.001     (0)  
+H(0)          3.849e-40
+   H2              1.925e-40   1.928e-40   -39.716   -39.715     0.001     (0)  
+O(0)          2.239e-13
+   O2              1.115e-13   1.117e-13   -12.953   -12.952     0.001     (0)  
+   O[18O]          4.450e-16   4.457e-16   -15.352   -15.351     0.001     (0)  
 [13C](-4)     0.000e+00
-   [13C]H4         0.000e+00   0.000e+00  -126.716  -126.715     0.001     (0)  
+   [13C]H4         0.000e+00   0.000e+00  -126.827  -126.826     0.001     (0)  
 [13C](4)      6.490e-05
    H[13C]O3-       5.235e-05   4.790e-05    -4.281    -4.320    -0.039     (0)  
    [13C]O2         1.099e-05   1.101e-05    -4.959    -4.958     0.001     (0)  
@@ -34282,7 +34272,7 @@ O(0)          1.971e-13
    H[13C]O[18O]2-   2.084e-10   1.907e-10    -9.681    -9.720    -0.039     (0)  
    [13C]O2[18O]-2   1.864e-10   1.305e-10    -9.730    -9.884    -0.155     (0)  
 [14C](-4)     0.000e+00
-   [14C]H4         0.000e+00   0.000e+00  -137.357  -137.356     0.001     (0)  
+   [14C]H4         0.000e+00   0.000e+00  -137.468  -137.467     0.001     (0)  
 [14C](4)      1.493e-15
    H[14C]O3-       1.206e-15   1.104e-15   -14.919   -14.957    -0.039     (0)  
    [14C]O2         2.510e-16   2.514e-16   -15.600   -15.600     0.001     (0)  
@@ -34310,23 +34300,23 @@ O(0)          1.971e-13
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-[18O](0)      3.925e-16
-   O[18O]          3.917e-16   3.923e-16   -15.407   -15.406     0.001     (0)  
-   [18O]2          3.908e-19   3.914e-19   -18.408   -18.407     0.001     (0)  
+[18O](0)      4.459e-16
+   O[18O]          4.450e-16   4.457e-16   -15.352   -15.351     0.001     (0)  
+   [18O]2          4.439e-19   4.447e-19   -18.353   -18.352     0.001     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
   [13C][18O]2(g)   -8.86    -10.36   -1.50  [13C][18O]2
-  [13C]H4(g)     -123.86   -126.72   -2.86  [13C]H4
+  [13C]H4(g)     -123.97   -126.83   -2.86  [13C]H4
   [13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
   [13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
   [14C][18O]2(g)  -19.50    -21.00   -1.50  [14C][18O]2
-  [14C]H4(g)     -134.50   -137.36   -2.86  [14C]H4
+  [14C]H4(g)     -134.61   -137.47   -2.86  [14C]H4
   [14C]O2(g)      -14.13    -15.60   -1.47  [14C]O2
   [14C]O[18O](g)  -16.51    -18.30   -1.79  [14C]O[18O]
-  [18O]2(g)       -16.12    -18.41   -2.29  [18O]2
+  [18O]2(g)       -16.06    -18.35   -2.29  [18O]2
   C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
   Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
   Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
@@ -34340,14 +34330,14 @@ O(0)          1.971e-13
   CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
   CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
   Calcite          -0.01     -8.49   -8.48  CaCO3
-  CH4(g)         -121.90   -124.76   -2.86  CH4
+  CH4(g)         -122.01   -124.87   -2.86  CH4
   CO2(g)           -1.53     -3.00   -1.47  CO2
   CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-  H2(g)           -36.54    -39.69   -3.15  H2
+  H2(g)           -36.56    -39.71   -3.15  H2
   H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
   H2O(g)           -1.51     -0.00    1.51  H2O
-  O2(g)           -10.11    -13.01   -2.89  O2
-  O[18O](g)       -12.82    -15.71   -2.89  O[18O]
+  O2(g)           -10.06    -12.95   -2.89  O2
+  O[18O](g)       -12.76    -15.65   -2.89  O[18O]
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -34411,7 +34401,7 @@ Calcite                                     1.06e-02
 
      R(18O)              	 1.99519e-03	        -4.9926  permil    
      R(13C)              	 1.11152e-02	        -5.8101  permil    
-     R(14C)              	 2.47901e-13	         21.082  pmc       
+     R(14C)              	 2.47900e-13	         21.082  pmc       
      R(18O) H2O(l)       	 1.99519e-03	        -4.9941  permil    
      R(18O) OH-          	 1.92122e-03	        -41.881  permil    
      R(18O) H3O+         	 2.04132e-03	         18.014  permil    
@@ -34424,10 +34414,10 @@ Calcite                                     1.06e-02
      R(14C) HCO3-        	 2.48633e-13	         21.144  pmc       
      R(18O) CO3-2        	 1.99519e-03	        -4.9941  permil    
      R(13C) CO3-2        	 1.11157e-02	        -5.7665  permil    
-     R(14C) CO3-2        	 2.47920e-13	         21.084  pmc       
+     R(14C) CO3-2        	 2.47919e-13	         21.084  pmc       
      R(18O) Calcite      	 2.05263e-03	         23.652  permil    
      R(13C) Calcite      	 1.11538e-02	        -2.3656  permil    
-     R(14C) Calcite      	 2.49619e-13	         21.228  pmc       
+     R(14C) Calcite      	 2.49618e-13	         21.228  pmc       
 
 --------------------------------Isotope Alphas---------------------------------
 
@@ -34437,12 +34427,12 @@ Calcite                                     1.06e-02
 
 Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
 Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
-Alpha 18O O2(aq)/H2O(l)                           1   -2.2756e-09             0
+Alpha 18O O2(aq)/H2O(l)                           1   -2.2554e-09             0
 Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1   -1.1102e-12             0
+Alpha 18O HCO3-/H2O(l)                            1   -4.5519e-12             0
 Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
 Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1   -1.6046e-09             0
+Alpha 18O CO3-2/H2O(l)                            1     -1.67e-09             0
 Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
 Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
 Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
@@ -34462,14 +34452,14 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.989      Charge balance
-                                       pe  =  11.273      Adjusted to redox equilibrium
+                                       pe  =  11.285      Adjusted to redox equilibrium
                         Activity of water  =   0.998
                  Ionic strength (mol/kgw)  =   7.138e-03
                        Mass of water (kg)  =   9.971e-01
                  Total alkalinity (eq/kg)  =   4.902e-03
                        Total CO2 (mol/kg)  =   5.840e-03
                          Temperature (°C)  =  25.00
-                  Electrical balance (eq)  =   3.128e-13
+                  Electrical balance (eq)  =   3.402e-13
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
                                Iterations  =   3
                                   Total H  = 1.110126e+02
@@ -34484,7 +34474,7 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
    OH-             1.063e-07   9.713e-08    -6.973    -7.013    -0.039     (0)  
    H2O             5.556e+01   9.980e-01     1.745    -0.001     0.000     18.07
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -124.699  -124.698     0.001     (0)  
+   CH4             0.000e+00   0.000e+00  -124.788  -124.787     0.001     (0)  
 C(4)          5.840e-03
    HCO3-           4.704e-03   4.303e-03    -2.328    -2.366    -0.039     (0)  
    CO2             9.958e-04   9.975e-04    -3.002    -3.001     0.001     (0)  
@@ -34513,13 +34503,13 @@ Ca            2.451e-03
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    Ca[13C]O3       6.070e-08   6.080e-08    -7.217    -7.216     0.001     (0)  
    CaCO2[18O]      3.269e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-H(0)          4.246e-40
-   H2              2.123e-40   2.126e-40   -39.673   -39.672     0.001     (0)  
-O(0)          1.841e-13
-   O2              9.167e-14   9.182e-14   -13.038   -13.037     0.001     (0)  
-   O[18O]          3.658e-16   3.664e-16   -15.437   -15.436     0.001     (0)  
+H(0)          4.035e-40
+   H2              2.017e-40   2.021e-40   -39.695   -39.695     0.001     (0)  
+O(0)          2.038e-13
+   O2              1.015e-13   1.017e-13   -12.993   -12.993     0.001     (0)  
+   O[18O]          4.051e-16   4.058e-16   -15.392   -15.392     0.001     (0)  
 [13C](-4)     0.000e+00
-   [13C]H4         0.000e+00   0.000e+00  -126.656  -126.656     0.001     (0)  
+   [13C]H4         0.000e+00   0.000e+00  -126.745  -126.744     0.001     (0)  
 [13C](4)      6.491e-05
    H[13C]O3-       5.236e-05   4.790e-05    -4.281    -4.320    -0.039     (0)  
    [13C]O2         1.099e-05   1.101e-05    -4.959    -4.958     0.001     (0)  
@@ -34539,7 +34529,7 @@ O(0)          1.841e-13
    H[13C]O[18O]2-   2.084e-10   1.907e-10    -9.681    -9.720    -0.039     (0)  
    [13C]O2[18O]-2   1.864e-10   1.306e-10    -9.730    -9.884    -0.155     (0)  
 [14C](-4)     0.000e+00
-   [14C]H4         0.000e+00   0.000e+00  -137.311  -137.310     0.001     (0)  
+   [14C]H4         0.000e+00   0.000e+00  -137.400  -137.399     0.001     (0)  
 [14C](4)      1.448e-15
    H[14C]O3-       1.169e-15   1.070e-15   -14.932   -14.971    -0.039     (0)  
    [14C]O2         2.433e-16   2.437e-16   -15.614   -15.613     0.001     (0)  
@@ -34567,23 +34557,23 @@ O(0)          1.841e-13
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-[18O](0)      3.665e-16
-   O[18O]          3.658e-16   3.664e-16   -15.437   -15.436     0.001     (0)  
-   [18O]2          3.649e-19   3.655e-19   -18.438   -18.437     0.001     (0)  
+[18O](0)      4.059e-16
+   O[18O]          4.051e-16   4.058e-16   -15.392   -15.392     0.001     (0)  
+   [18O]2          4.041e-19   4.048e-19   -18.393   -18.393     0.001     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
   [13C][18O]2(g)   -8.86    -10.36   -1.50  [13C][18O]2
-  [13C]H4(g)     -123.80   -126.66   -2.86  [13C]H4
+  [13C]H4(g)     -123.88   -126.74   -2.86  [13C]H4
   [13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
   [13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
   [14C][18O]2(g)  -19.51    -21.01   -1.50  [14C][18O]2
-  [14C]H4(g)     -134.45   -137.31   -2.86  [14C]H4
+  [14C]H4(g)     -134.54   -137.40   -2.86  [14C]H4
   [14C]O2(g)      -14.14    -15.61   -1.47  [14C]O2
   [14C]O[18O](g)  -16.53    -18.31   -1.79  [14C]O[18O]
-  [18O]2(g)       -16.15    -18.44   -2.29  [18O]2
+  [18O]2(g)       -16.10    -18.39   -2.29  [18O]2
   C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
   Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
   Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
@@ -34597,14 +34587,14 @@ O(0)          1.841e-13
   CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
   CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
   Calcite          -0.01     -8.49   -8.48  CaCO3
-  CH4(g)         -121.84   -124.70   -2.86  CH4
+  CH4(g)         -121.93   -124.79   -2.86  CH4
   CO2(g)           -1.53     -3.00   -1.47  CO2
   CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-  H2(g)           -36.52    -39.67   -3.15  H2
+  H2(g)           -36.54    -39.69   -3.15  H2
   H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
   H2O(g)           -1.51     -0.00    1.51  H2O
-  O2(g)           -10.14    -13.04   -2.89  O2
-  O[18O](g)       -12.84    -15.74   -2.89  O[18O]
+  O2(g)           -10.10    -12.99   -2.89  O2
+  O[18O](g)       -12.80    -15.69   -2.89  O[18O]
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -34674,14 +34664,14 @@ Calcite                                     1.11e-02
      R(18O) H3O+         	 2.04132e-03	         18.014  permil    
      R(18O) O2(aq)       	 1.99519e-03	         -4.994  permil    
      R(13C) CO2(aq)      	 1.10371e-02	        -12.795  permil    
-     R(14C) CO2(aq)      	 2.37135e-13	         20.166  pmc       
+     R(14C) CO2(aq)      	 2.37134e-13	         20.166  pmc       
      R(18O) CO2(aq)      	 2.07915e-03	          36.88  permil    
      R(18O) HCO3-        	 1.99519e-03	         -4.994  permil    
      R(13C) HCO3-        	 1.11332e-02	        -4.2068  permil    
-     R(14C) HCO3-        	 2.41279e-13	         20.519  pmc       
+     R(14C) HCO3-        	 2.41278e-13	         20.519  pmc       
      R(18O) CO3-2        	 1.99519e-03	         -4.994  permil    
      R(13C) CO3-2        	 1.11172e-02	        -5.6359  permil    
-     R(14C) CO3-2        	 2.40587e-13	          20.46  pmc       
+     R(14C) CO3-2        	 2.40586e-13	          20.46  pmc       
      R(18O) Calcite      	 2.05263e-03	         23.652  permil    
      R(13C) Calcite      	 1.11552e-02	        -2.2345  permil    
      R(14C) Calcite      	 2.42235e-13	           20.6  pmc       
@@ -34694,12 +34684,12 @@ Calcite                                     1.11e-02
 
 Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
 Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
-Alpha 18O O2(aq)/H2O(l)                           1   -2.2758e-09             0
+Alpha 18O O2(aq)/H2O(l)                           1   -2.2558e-09             0
 Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1   -1.7764e-12             0
+Alpha 18O HCO3-/H2O(l)                            1   -1.9984e-12             0
 Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
 Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1   -1.5935e-09             0
+Alpha 18O CO3-2/H2O(l)                            1   -1.5926e-09             0
 Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
 Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
 Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
@@ -34719,14 +34709,14 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.989      Charge balance
-                                       pe  =  11.273      Adjusted to redox equilibrium
+                                       pe  =  11.281      Adjusted to redox equilibrium
                         Activity of water  =   0.998
                  Ionic strength (mol/kgw)  =   7.138e-03
                        Mass of water (kg)  =   9.971e-01
                  Total alkalinity (eq/kg)  =   4.902e-03
                        Total CO2 (mol/kg)  =   5.840e-03
                          Temperature (°C)  =  25.00
-                  Electrical balance (eq)  =   3.128e-13
+                  Electrical balance (eq)  =   3.402e-13
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
                                Iterations  =   3
                                   Total H  = 1.110126e+02
@@ -34741,7 +34731,7 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
    OH-             1.063e-07   9.713e-08    -6.973    -7.013    -0.039     (0)  
    H2O             5.556e+01   9.980e-01     1.745    -0.001     0.000     18.07
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -124.700  -124.699     0.001     (0)  
+   CH4             0.000e+00   0.000e+00  -124.758  -124.757     0.001     (0)  
 C(4)          5.840e-03
    HCO3-           4.704e-03   4.303e-03    -2.328    -2.366    -0.039     (0)  
    CO2             9.958e-04   9.975e-04    -3.002    -3.001     0.001     (0)  
@@ -34770,13 +34760,13 @@ Ca            2.451e-03
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    Ca[13C]O3       6.071e-08   6.081e-08    -7.217    -7.216     0.001     (0)  
    CaCO2[18O]      3.269e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-H(0)          4.245e-40
-   H2              2.122e-40   2.126e-40   -39.673   -39.672     0.001     (0)  
-O(0)          1.842e-13
-   O2              9.173e-14   9.188e-14   -13.038   -13.037     0.001     (0)  
-   O[18O]          3.660e-16   3.666e-16   -15.436   -15.436     0.001     (0)  
+H(0)          4.105e-40
+   H2              2.052e-40   2.056e-40   -39.688   -39.687     0.001     (0)  
+O(0)          1.969e-13
+   O2              9.807e-14   9.823e-14   -13.008   -13.008     0.001     (0)  
+   O[18O]          3.913e-16   3.920e-16   -15.407   -15.407     0.001     (0)  
 [13C](-4)     0.000e+00
-   [13C]H4         0.000e+00   0.000e+00  -126.657  -126.656     0.001     (0)  
+   [13C]H4         0.000e+00   0.000e+00  -126.715  -126.714     0.001     (0)  
 [13C](4)      6.492e-05
    H[13C]O3-       5.237e-05   4.791e-05    -4.281    -4.320    -0.039     (0)  
    [13C]O2         1.099e-05   1.101e-05    -4.959    -4.958     0.001     (0)  
@@ -34796,7 +34786,7 @@ O(0)          1.842e-13
    H[13C]O[18O]2-   2.085e-10   1.907e-10    -9.681    -9.720    -0.039     (0)  
    [13C]O2[18O]-2   1.864e-10   1.306e-10    -9.730    -9.884    -0.155     (0)  
 [14C](-4)     0.000e+00
-   [14C]H4         0.000e+00   0.000e+00  -137.325  -137.324     0.001     (0)  
+   [14C]H4         0.000e+00   0.000e+00  -137.383  -137.382     0.001     (0)  
 [14C](4)      1.405e-15
    H[14C]O3-       1.135e-15   1.038e-15   -14.945   -14.984    -0.039     (0)  
    [14C]O2         2.361e-16   2.365e-16   -15.627   -15.626     0.001     (0)  
@@ -34824,23 +34814,23 @@ O(0)          1.842e-13
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-[18O](0)      3.667e-16
-   O[18O]          3.660e-16   3.666e-16   -15.436   -15.436     0.001     (0)  
-   [18O]2          3.651e-19   3.657e-19   -18.438   -18.437     0.001     (0)  
+[18O](0)      3.921e-16
+   O[18O]          3.913e-16   3.920e-16   -15.407   -15.407     0.001     (0)  
+   [18O]2          3.904e-19   3.910e-19   -18.408   -18.408     0.001     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
   [13C][18O]2(g)   -8.86    -10.36   -1.50  [13C][18O]2
-  [13C]H4(g)     -123.80   -126.66   -2.86  [13C]H4
+  [13C]H4(g)     -123.85   -126.71   -2.86  [13C]H4
   [13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
   [13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
   [14C][18O]2(g)  -19.52    -21.03   -1.50  [14C][18O]2
-  [14C]H4(g)     -134.46   -137.32   -2.86  [14C]H4
+  [14C]H4(g)     -134.52   -137.38   -2.86  [14C]H4
   [14C]O2(g)      -14.16    -15.63   -1.47  [14C]O2
   [14C]O[18O](g)  -16.54    -18.33   -1.79  [14C]O[18O]
-  [18O]2(g)       -16.15    -18.44   -2.29  [18O]2
+  [18O]2(g)       -16.12    -18.41   -2.29  [18O]2
   C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
   Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
   Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
@@ -34854,14 +34844,14 @@ O(0)          1.842e-13
   CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
   CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
   Calcite          -0.01     -8.49   -8.48  CaCO3
-  CH4(g)         -121.84   -124.70   -2.86  CH4
+  CH4(g)         -121.90   -124.76   -2.86  CH4
   CO2(g)           -1.53     -3.00   -1.47  CO2
   CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-  H2(g)           -36.52    -39.67   -3.15  H2
+  H2(g)           -36.54    -39.69   -3.15  H2
   H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
   H2O(g)           -1.51     -0.00    1.51  H2O
-  O2(g)           -10.14    -13.04   -2.89  O2
-  O[18O](g)       -12.84    -15.74   -2.89  O[18O]
+  O2(g)           -10.12    -13.01   -2.89  O2
+  O[18O](g)       -12.82    -15.71   -2.89  O[18O]
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -34951,12 +34941,12 @@ Calcite                                     1.16e-02
 
 Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
 Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
-Alpha 18O O2(aq)/H2O(l)                           1   -2.2419e-09             0
+Alpha 18O O2(aq)/H2O(l)                           1   -2.2543e-09             0
 Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1   -2.2204e-13             0
+Alpha 18O HCO3-/H2O(l)                            1    4.4409e-13             0
 Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
 Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1   -1.6163e-09             0
+Alpha 18O CO3-2/H2O(l)                            1   -1.6153e-09             0
 Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
 Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
 Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
@@ -34976,14 +34966,14 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.989      Charge balance
-                                       pe  =  11.262      Adjusted to redox equilibrium
+                                       pe  =  11.265      Adjusted to redox equilibrium
                         Activity of water  =   0.998
                  Ionic strength (mol/kgw)  =   7.138e-03
                        Mass of water (kg)  =   9.971e-01
                  Total alkalinity (eq/kg)  =   4.902e-03
                        Total CO2 (mol/kg)  =   5.840e-03
                          Temperature (°C)  =  25.00
-                  Electrical balance (eq)  =   3.129e-13
+                  Electrical balance (eq)  =   3.402e-13
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
                                Iterations  =   3
                                   Total H  = 1.110126e+02
@@ -34998,7 +34988,7 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
    OH-             1.063e-07   9.713e-08    -6.973    -7.013    -0.039     (0)  
    H2O             5.556e+01   9.980e-01     1.745    -0.001     0.000     18.07
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -124.606  -124.606     0.001     (0)  
+   CH4             0.000e+00   0.000e+00  -124.635  -124.634     0.001     (0)  
 C(4)          5.840e-03
    HCO3-           4.704e-03   4.303e-03    -2.328    -2.366    -0.039     (0)  
    CO2             9.958e-04   9.975e-04    -3.002    -3.001     0.001     (0)  
@@ -35027,13 +35017,13 @@ Ca            2.451e-03
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    Ca[13C]O3       6.072e-08   6.082e-08    -7.217    -7.216     0.001     (0)  
    CaCO2[18O]      3.269e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-H(0)          4.479e-40
-   H2              2.239e-40   2.243e-40   -39.650   -39.649     0.001     (0)  
-O(0)          1.654e-13
-   O2              8.238e-14   8.251e-14   -13.084   -13.083     0.001     (0)  
-   O[18O]          3.287e-16   3.293e-16   -15.483   -15.482     0.001     (0)  
+H(0)          4.406e-40
+   H2              2.203e-40   2.206e-40   -39.657   -39.656     0.001     (0)  
+O(0)          1.710e-13
+   O2              8.514e-14   8.528e-14   -13.070   -13.069     0.001     (0)  
+   O[18O]          3.397e-16   3.403e-16   -15.469   -15.468     0.001     (0)  
 [13C](-4)     0.000e+00
-   [13C]H4         0.000e+00   0.000e+00  -126.563  -126.563     0.001     (0)  
+   [13C]H4         0.000e+00   0.000e+00  -126.592  -126.591     0.001     (0)  
 [13C](4)      6.493e-05
    H[13C]O3-       5.237e-05   4.791e-05    -4.281    -4.320    -0.039     (0)  
    [13C]O2         1.099e-05   1.101e-05    -4.959    -4.958     0.001     (0)  
@@ -35053,7 +35043,7 @@ O(0)          1.654e-13
    H[13C]O[18O]2-   2.085e-10   1.907e-10    -9.681    -9.720    -0.039     (0)  
    [13C]O2[18O]-2   1.864e-10   1.306e-10    -9.729    -9.884    -0.155     (0)  
 [14C](-4)     0.000e+00
-   [14C]H4         0.000e+00   0.000e+00  -137.244  -137.243     0.001     (0)  
+   [14C]H4         0.000e+00   0.000e+00  -137.273  -137.272     0.001     (0)  
 [14C](4)      1.365e-15
    H[14C]O3-       1.102e-15   1.008e-15   -14.958   -14.996    -0.039     (0)  
    [14C]O2         2.294e-16   2.297e-16   -15.639   -15.639     0.001     (0)  
@@ -35081,23 +35071,23 @@ O(0)          1.654e-13
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-[18O](0)      3.294e-16
-   O[18O]          3.287e-16   3.293e-16   -15.483   -15.482     0.001     (0)  
-   [18O]2          3.279e-19   3.285e-19   -18.484   -18.484     0.001     (0)  
+[18O](0)      3.404e-16
+   O[18O]          3.397e-16   3.403e-16   -15.469   -15.468     0.001     (0)  
+   [18O]2          3.389e-19   3.395e-19   -18.470   -18.469     0.001     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
   [13C][18O]2(g)   -8.86    -10.36   -1.50  [13C][18O]2
-  [13C]H4(g)     -123.70   -126.56   -2.86  [13C]H4
+  [13C]H4(g)     -123.73   -126.59   -2.86  [13C]H4
   [13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
   [13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
   [14C][18O]2(g)  -19.54    -21.04   -1.50  [14C][18O]2
-  [14C]H4(g)     -134.38   -137.24   -2.86  [14C]H4
+  [14C]H4(g)     -134.41   -137.27   -2.86  [14C]H4
   [14C]O2(g)      -14.17    -15.64   -1.47  [14C]O2
   [14C]O[18O](g)  -16.55    -18.34   -1.79  [14C]O[18O]
-  [18O]2(g)       -16.19    -18.48   -2.29  [18O]2
+  [18O]2(g)       -16.18    -18.47   -2.29  [18O]2
   C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
   Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
   Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
@@ -35111,14 +35101,14 @@ O(0)          1.654e-13
   CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
   CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
   Calcite          -0.01     -8.49   -8.48  CaCO3
-  CH4(g)         -121.75   -124.61   -2.86  CH4
+  CH4(g)         -121.77   -124.63   -2.86  CH4
   CO2(g)           -1.53     -3.00   -1.47  CO2
   CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-  H2(g)           -36.50    -39.65   -3.15  H2
+  H2(g)           -36.51    -39.66   -3.15  H2
   H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
   H2O(g)           -1.51     -0.00    1.51  H2O
-  O2(g)           -10.19    -13.08   -2.89  O2
-  O[18O](g)       -12.89    -15.78   -2.89  O[18O]
+  O2(g)           -10.18    -13.07   -2.89  O2
+  O[18O](g)       -12.88    -15.77   -2.89  O[18O]
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -35182,7 +35172,7 @@ Calcite                                     1.21e-02
 
      R(18O)              	 1.99519e-03	        -4.9922  permil    
      R(13C)              	 1.11194e-02	          -5.44  permil    
-     R(14C)              	 2.27132e-13	         19.316  pmc       
+     R(14C)              	 2.27131e-13	         19.316  pmc       
      R(18O) H2O(l)       	 1.99519e-03	        -4.9937  permil    
      R(18O) OH-          	 1.92122e-03	        -41.881  permil    
      R(18O) H3O+         	 2.04132e-03	         18.014  permil    
@@ -35208,12 +35198,12 @@ Calcite                                     1.21e-02
 
 Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
 Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
-Alpha 18O O2(aq)/H2O(l)                           1   -2.2723e-09             0
+Alpha 18O O2(aq)/H2O(l)                           1   -2.2845e-09             0
 Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1   -2.4425e-12             0
+Alpha 18O HCO3-/H2O(l)                            1   -1.7764e-12             0
 Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
 Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1   -1.6119e-09             0
+Alpha 18O CO3-2/H2O(l)                            1   -1.6098e-09             0
 Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
 Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
 Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
@@ -35233,14 +35223,14 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.989      Charge balance
-                                       pe  =  11.260      Adjusted to redox equilibrium
+                                       pe  =  11.263      Adjusted to redox equilibrium
                         Activity of water  =   0.998
                  Ionic strength (mol/kgw)  =   7.138e-03
                        Mass of water (kg)  =   9.971e-01
                  Total alkalinity (eq/kg)  =   4.902e-03
                        Total CO2 (mol/kg)  =   5.840e-03
                          Temperature (°C)  =  25.00
-                  Electrical balance (eq)  =   3.128e-13
+                  Electrical balance (eq)  =   3.401e-13
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
                                Iterations  =   3
                                   Total H  = 1.110126e+02
@@ -35255,7 +35245,7 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
    OH-             1.063e-07   9.713e-08    -6.973    -7.013    -0.039     (0)  
    H2O             5.556e+01   9.980e-01     1.745    -0.001     0.000     18.07
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -124.589  -124.588     0.001     (0)  
+   CH4             0.000e+00   0.000e+00  -124.618  -124.617     0.001     (0)  
 C(4)          5.840e-03
    HCO3-           4.704e-03   4.303e-03    -2.328    -2.366    -0.039     (0)  
    CO2             9.958e-04   9.975e-04    -3.002    -3.001     0.001     (0)  
@@ -35284,13 +35274,13 @@ Ca            2.451e-03
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    Ca[13C]O3       6.072e-08   6.082e-08    -7.217    -7.216     0.001     (0)  
    CaCO2[18O]      3.269e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-H(0)          4.525e-40
-   H2              2.262e-40   2.266e-40   -39.645   -39.645     0.001     (0)  
-O(0)          1.621e-13
-   O2              8.072e-14   8.085e-14   -13.093   -13.092     0.001     (0)  
-   O[18O]          3.221e-16   3.226e-16   -15.492   -15.491     0.001     (0)  
+H(0)          4.448e-40
+   H2              2.224e-40   2.228e-40   -39.653   -39.652     0.001     (0)  
+O(0)          1.677e-13
+   O2              8.351e-14   8.365e-14   -13.078   -13.078     0.001     (0)  
+   O[18O]          3.332e-16   3.338e-16   -15.477   -15.477     0.001     (0)  
 [13C](-4)     0.000e+00
-   [13C]H4         0.000e+00   0.000e+00  -126.546  -126.545     0.001     (0)  
+   [13C]H4         0.000e+00   0.000e+00  -126.575  -126.575     0.001     (0)  
 [13C](4)      6.494e-05
    H[13C]O3-       5.238e-05   4.792e-05    -4.281    -4.319    -0.039     (0)  
    [13C]O2         1.099e-05   1.101e-05    -4.959    -4.958     0.001     (0)  
@@ -35310,7 +35300,7 @@ O(0)          1.621e-13
    H[13C]O[18O]2-   2.085e-10   1.908e-10    -9.681    -9.720    -0.039     (0)  
    [13C]O2[18O]-2   1.864e-10   1.306e-10    -9.729    -9.884    -0.155     (0)  
 [14C](-4)     0.000e+00
-   [14C]H4         0.000e+00   0.000e+00  -137.239  -137.238     0.001     (0)  
+   [14C]H4         0.000e+00   0.000e+00  -137.268  -137.267     0.001     (0)  
 [14C](4)      1.326e-15
    H[14C]O3-       1.071e-15   9.803e-16   -14.970   -15.009    -0.039     (0)  
    [14C]O2         2.230e-16   2.233e-16   -15.652   -15.651     0.001     (0)  
@@ -35338,23 +35328,23 @@ O(0)          1.621e-13
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-[18O](0)      3.228e-16
-   O[18O]          3.221e-16   3.226e-16   -15.492   -15.491     0.001     (0)  
-   [18O]2          3.213e-19   3.219e-19   -18.493   -18.492     0.001     (0)  
+[18O](0)      3.339e-16
+   O[18O]          3.332e-16   3.338e-16   -15.477   -15.477     0.001     (0)  
+   [18O]2          3.324e-19   3.330e-19   -18.478   -18.478     0.001     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
   [13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
-  [13C]H4(g)     -123.69   -126.55   -2.86  [13C]H4
+  [13C]H4(g)     -123.71   -126.57   -2.86  [13C]H4
   [13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
   [13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
   [14C][18O]2(g)  -19.55    -21.05   -1.50  [14C][18O]2
-  [14C]H4(g)     -134.38   -137.24   -2.86  [14C]H4
+  [14C]H4(g)     -134.41   -137.27   -2.86  [14C]H4
   [14C]O2(g)      -14.18    -15.65   -1.47  [14C]O2
   [14C]O[18O](g)  -16.56    -18.35   -1.79  [14C]O[18O]
-  [18O]2(g)       -16.20    -18.49   -2.29  [18O]2
+  [18O]2(g)       -16.19    -18.48   -2.29  [18O]2
   C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
   Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
   Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
@@ -35368,14 +35358,14 @@ O(0)          1.621e-13
   CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
   CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
   Calcite          -0.01     -8.49   -8.48  CaCO3
-  CH4(g)         -121.73   -124.59   -2.86  CH4
+  CH4(g)         -121.76   -124.62   -2.86  CH4
   CO2(g)           -1.53     -3.00   -1.47  CO2
   CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-  H2(g)           -36.49    -39.64   -3.15  H2
+  H2(g)           -36.50    -39.65   -3.15  H2
   H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
   H2O(g)           -1.51     -0.00    1.51  H2O
-  O2(g)           -10.20    -13.09   -2.89  O2
-  O[18O](g)       -12.90    -15.79   -2.89  O[18O]
+  O2(g)           -10.19    -13.08   -2.89  O2
+  O[18O](g)       -12.89    -15.78   -2.89  O[18O]
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -35449,7 +35439,7 @@ Calcite                                     1.26e-02
      R(18O) CO2(aq)      	 2.07915e-03	          36.88  permil    
      R(18O) HCO3-        	 1.99519e-03	        -4.9936  permil    
      R(13C) HCO3-        	 1.11371e-02	        -3.8569  permil    
-     R(14C) HCO3-        	 2.21614e-13	         18.846  pmc       
+     R(14C) HCO3-        	 2.21613e-13	         18.846  pmc       
      R(18O) CO3-2        	 1.99519e-03	        -4.9936  permil    
      R(13C) CO3-2        	 1.11211e-02	        -5.2865  permil    
      R(14C) CO3-2        	 2.20978e-13	         18.792  pmc       
@@ -35465,12 +35455,12 @@ Calcite                                     1.26e-02
 
 Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
 Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
-Alpha 18O O2(aq)/H2O(l)                           1   -2.2669e-09             0
+Alpha 18O O2(aq)/H2O(l)                           1   -2.2795e-09             0
 Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1    -4.996e-12             0
+Alpha 18O HCO3-/H2O(l)                            1   -1.1102e-12             0
 Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
 Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1   -1.7769e-09             0
+Alpha 18O CO3-2/H2O(l)                            1   -1.7748e-09             0
 Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
 Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
 Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
@@ -35490,14 +35480,14 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.989      Charge balance
-                                       pe  =  11.258      Adjusted to redox equilibrium
+                                       pe  =  11.246      Adjusted to redox equilibrium
                         Activity of water  =   0.998
                  Ionic strength (mol/kgw)  =   7.138e-03
                        Mass of water (kg)  =   9.971e-01
                  Total alkalinity (eq/kg)  =   4.902e-03
                        Total CO2 (mol/kg)  =   5.840e-03
                          Temperature (°C)  =  25.00
-                  Electrical balance (eq)  =   3.128e-13
+                  Electrical balance (eq)  =   3.401e-13
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
                                Iterations  =   3
                                   Total H  = 1.110126e+02
@@ -35512,7 +35502,7 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
    OH-             1.063e-07   9.713e-08    -6.973    -7.013    -0.039     (0)  
    H2O             5.556e+01   9.980e-01     1.745    -0.001     0.000     18.07
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -124.573  -124.572     0.001     (0)  
+   CH4             0.000e+00   0.000e+00  -124.483  -124.482     0.001     (0)  
 C(4)          5.840e-03
    HCO3-           4.704e-03   4.303e-03    -2.328    -2.366    -0.039     (0)  
    CO2             9.958e-04   9.975e-04    -3.002    -3.001     0.001     (0)  
@@ -35541,13 +35531,13 @@ Ca            2.451e-03
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    Ca[13C]O3       6.073e-08   6.083e-08    -7.217    -7.216     0.001     (0)  
    CaCO2[18O]      3.269e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-H(0)          4.565e-40
-   H2              2.283e-40   2.286e-40   -39.642   -39.641     0.001     (0)  
-O(0)          1.592e-13
-   O2              7.929e-14   7.942e-14   -13.101   -13.100     0.001     (0)  
-   O[18O]          3.164e-16   3.169e-16   -15.500   -15.499     0.001     (0)  
+H(0)          4.808e-40
+   H2              2.404e-40   2.408e-40   -39.619   -39.618     0.001     (0)  
+O(0)          1.435e-13
+   O2              7.147e-14   7.159e-14   -13.146   -13.145     0.001     (0)  
+   O[18O]          2.852e-16   2.857e-16   -15.545   -15.544     0.001     (0)  
 [13C](-4)     0.000e+00
-   [13C]H4         0.000e+00   0.000e+00  -126.530  -126.529     0.001     (0)  
+   [13C]H4         0.000e+00   0.000e+00  -126.440  -126.439     0.001     (0)  
 [13C](4)      6.494e-05
    H[13C]O3-       5.238e-05   4.793e-05    -4.281    -4.319    -0.039     (0)  
    [13C]O2         1.099e-05   1.101e-05    -4.959    -4.958     0.001     (0)  
@@ -35567,7 +35557,7 @@ O(0)          1.592e-13
    H[13C]O[18O]2-   2.085e-10   1.908e-10    -9.681    -9.719    -0.039     (0)  
    [13C]O2[18O]-2   1.865e-10   1.306e-10    -9.729    -9.884    -0.155     (0)  
 [14C](-4)     0.000e+00
-   [14C]H4         0.000e+00   0.000e+00  -137.235  -137.234     0.001     (0)  
+   [14C]H4         0.000e+00   0.000e+00  -137.145  -137.144     0.001     (0)  
 [14C](4)      1.290e-15
    H[14C]O3-       1.042e-15   9.536e-16   -14.982   -15.021    -0.039     (0)  
    [14C]O2         2.169e-16   2.173e-16   -15.664   -15.663     0.001     (0)  
@@ -35595,23 +35585,23 @@ O(0)          1.592e-13
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-[18O](0)      3.170e-16
-   O[18O]          3.164e-16   3.169e-16   -15.500   -15.499     0.001     (0)  
-   [18O]2          3.156e-19   3.162e-19   -18.501   -18.500     0.001     (0)  
+[18O](0)      2.858e-16
+   O[18O]          2.852e-16   2.857e-16   -15.545   -15.544     0.001     (0)  
+   [18O]2          2.845e-19   2.850e-19   -18.546   -18.545     0.001     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
   [13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
-  [13C]H4(g)     -123.67   -126.53   -2.86  [13C]H4
+  [13C]H4(g)     -123.58   -126.44   -2.86  [13C]H4
   [13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
   [13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
   [14C][18O]2(g)  -19.56    -21.06   -1.50  [14C][18O]2
-  [14C]H4(g)     -134.37   -137.23   -2.86  [14C]H4
+  [14C]H4(g)     -134.28   -137.14   -2.86  [14C]H4
   [14C]O2(g)      -14.19    -15.66   -1.47  [14C]O2
   [14C]O[18O](g)  -16.58    -18.36   -1.79  [14C]O[18O]
-  [18O]2(g)       -16.21    -18.50   -2.29  [18O]2
+  [18O]2(g)       -16.25    -18.55   -2.29  [18O]2
   C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
   Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
   Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
@@ -35625,14 +35615,14 @@ O(0)          1.592e-13
   CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
   CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
   Calcite          -0.01     -8.49   -8.48  CaCO3
-  CH4(g)         -121.71   -124.57   -2.86  CH4
+  CH4(g)         -121.62   -124.48   -2.86  CH4
   CO2(g)           -1.53     -3.00   -1.47  CO2
   CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-  H2(g)           -36.49    -39.64   -3.15  H2
+  H2(g)           -36.47    -39.62   -3.15  H2
   H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
   H2O(g)           -1.51     -0.00    1.51  H2O
-  O2(g)           -10.21    -13.10   -2.89  O2
-  O[18O](g)       -12.91    -15.80   -2.89  O[18O]
+  O2(g)           -10.25    -13.15   -2.89  O2
+  O[18O](g)       -12.95    -15.85   -2.89  O[18O]
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -35702,7 +35692,7 @@ Calcite                                     1.31e-02
      R(18O) H3O+         	 2.04132e-03	         18.014  permil    
      R(18O) O2(aq)       	 1.99519e-03	        -4.9934  permil    
      R(13C) CO2(aq)      	 1.10422e-02	        -12.345  permil    
-     R(14C) CO2(aq)      	 2.12047e-13	         18.033  pmc       
+     R(14C) CO2(aq)      	 2.12046e-13	         18.033  pmc       
      R(18O) CO2(aq)      	 2.07915e-03	          36.88  permil    
      R(18O) HCO3-        	 1.99519e-03	        -4.9934  permil    
      R(13C) HCO3-        	 1.11382e-02	        -3.7526  permil    
@@ -35712,7 +35702,7 @@ Calcite                                     1.31e-02
      R(14C) CO3-2        	 2.15133e-13	         18.295  pmc       
      R(18O) Calcite      	 2.05263e-03	         23.653  permil    
      R(13C) Calcite      	 1.11603e-02	        -1.7794  permil    
-     R(14C) Calcite      	 2.16608e-13	         18.421  pmc       
+     R(14C) Calcite      	 2.16607e-13	         18.421  pmc       
 
 --------------------------------Isotope Alphas---------------------------------
 
@@ -35722,12 +35712,12 @@ Calcite                                     1.31e-02
 
 Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
 Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
-Alpha 18O O2(aq)/H2O(l)                           1   -2.2947e-09             0
+Alpha 18O O2(aq)/H2O(l)                           1   -2.2754e-09             0
 Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1   -3.8858e-12             0
+Alpha 18O HCO3-/H2O(l)                            1    -4.996e-12             0
 Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
 Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1   -1.6793e-09             0
+Alpha 18O CO3-2/H2O(l)                            1   -1.7467e-09             0
 Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
 Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
 Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
@@ -35747,14 +35737,14 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.989      Charge balance
-                                       pe  =  11.228      Adjusted to redox equilibrium
+                                       pe  =  11.213      Adjusted to redox equilibrium
                         Activity of water  =   0.998
                  Ionic strength (mol/kgw)  =   7.138e-03
                        Mass of water (kg)  =   9.971e-01
                  Total alkalinity (eq/kg)  =   4.902e-03
                        Total CO2 (mol/kg)  =   5.840e-03
                          Temperature (°C)  =  25.00
-                  Electrical balance (eq)  =   3.129e-13
+                  Electrical balance (eq)  =   3.402e-13
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
                                Iterations  =   3
                                   Total H  = 1.110126e+02
@@ -35769,7 +35759,7 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
    OH-             1.063e-07   9.713e-08    -6.973    -7.013    -0.039     (0)  
    H2O             5.556e+01   9.980e-01     1.745    -0.001     0.000     18.07
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -124.336  -124.335     0.001     (0)  
+   CH4             0.000e+00   0.000e+00  -124.215  -124.214     0.001     (0)  
 C(4)          5.840e-03
    HCO3-           4.704e-03   4.303e-03    -2.328    -2.366    -0.039     (0)  
    CO2             9.958e-04   9.975e-04    -3.002    -3.001     0.001     (0)  
@@ -35798,13 +35788,13 @@ Ca            2.451e-03
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    Ca[13C]O3       6.074e-08   6.084e-08    -7.217    -7.216     0.001     (0)  
    CaCO2[18O]      3.269e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-H(0)          5.233e-40
-   H2              2.617e-40   2.621e-40   -39.582   -39.582     0.001     (0)  
-O(0)          1.212e-13
-   O2              6.035e-14   6.044e-14   -13.219   -13.219     0.001     (0)  
-   O[18O]          2.408e-16   2.412e-16   -15.618   -15.618     0.001     (0)  
+H(0)          5.611e-40
+   H2              2.805e-40   2.810e-40   -39.552   -39.551     0.001     (0)  
+O(0)          1.054e-13
+   O2              5.249e-14   5.258e-14   -13.280   -13.279     0.001     (0)  
+   O[18O]          2.095e-16   2.098e-16   -15.679   -15.678     0.001     (0)  
 [13C](-4)     0.000e+00
-   [13C]H4         0.000e+00   0.000e+00  -126.293  -126.292     0.001     (0)  
+   [13C]H4         0.000e+00   0.000e+00  -126.172  -126.171     0.001     (0)  
 [13C](4)      6.495e-05
    H[13C]O3-       5.239e-05   4.793e-05    -4.281    -4.319    -0.039     (0)  
    [13C]O2         1.100e-05   1.101e-05    -4.959    -4.958     0.001     (0)  
@@ -35824,7 +35814,7 @@ O(0)          1.212e-13
    H[13C]O[18O]2-   2.086e-10   1.908e-10    -9.681    -9.719    -0.039     (0)  
    [13C]O2[18O]-2   1.865e-10   1.306e-10    -9.729    -9.884    -0.155     (0)  
 [14C](-4)     0.000e+00
-   [14C]H4         0.000e+00   0.000e+00  -137.010  -137.009     0.001     (0)  
+   [14C]H4         0.000e+00   0.000e+00  -136.889  -136.888     0.001     (0)  
 [14C](4)      1.256e-15
    H[14C]O3-       1.015e-15   9.284e-16   -14.994   -15.032    -0.039     (0)  
    [14C]O2         2.112e-16   2.115e-16   -15.675   -15.675     0.001     (0)  
@@ -35852,23 +35842,23 @@ O(0)          1.212e-13
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-[18O](0)      2.413e-16
-   O[18O]          2.408e-16   2.412e-16   -15.618   -15.618     0.001     (0)  
-   [18O]2          2.402e-19   2.406e-19   -18.619   -18.619     0.001     (0)  
+[18O](0)      2.099e-16
+   O[18O]          2.095e-16   2.098e-16   -15.679   -15.678     0.001     (0)  
+   [18O]2          2.090e-19   2.093e-19   -18.680   -18.679     0.001     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
   [13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
-  [13C]H4(g)     -123.43   -126.29   -2.86  [13C]H4
+  [13C]H4(g)     -123.31   -126.17   -2.86  [13C]H4
   [13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
   [13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
   [14C][18O]2(g)  -19.57    -21.07   -1.50  [14C][18O]2
-  [14C]H4(g)     -134.15   -137.01   -2.86  [14C]H4
+  [14C]H4(g)     -134.03   -136.89   -2.86  [14C]H4
   [14C]O2(g)      -14.21    -15.67   -1.47  [14C]O2
   [14C]O[18O](g)  -16.59    -18.37   -1.79  [14C]O[18O]
-  [18O]2(g)       -16.33    -18.62   -2.29  [18O]2
+  [18O]2(g)       -16.39    -18.68   -2.29  [18O]2
   C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
   Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
   Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
@@ -35882,14 +35872,14 @@ O(0)          1.212e-13
   CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
   CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
   Calcite          -0.01     -8.49   -8.48  CaCO3
-  CH4(g)         -121.48   -124.34   -2.86  CH4
+  CH4(g)         -121.35   -124.21   -2.86  CH4
   CO2(g)           -1.53     -3.00   -1.47  CO2
   CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-  H2(g)           -36.43    -39.58   -3.15  H2
+  H2(g)           -36.40    -39.55   -3.15  H2
   H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
   H2O(g)           -1.51     -0.00    1.51  H2O
-  O2(g)           -10.33    -13.22   -2.89  O2
-  O[18O](g)       -13.03    -15.92   -2.89  O[18O]
+  O2(g)           -10.39    -13.28   -2.89  O2
+  O[18O](g)       -13.09    -15.98   -2.89  O[18O]
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -35959,7 +35949,7 @@ Calcite                                     1.36e-02
      R(18O) H3O+         	 2.04132e-03	         18.015  permil    
      R(18O) O2(aq)       	 1.99519e-03	        -4.9933  permil    
      R(13C) CO2(aq)      	 1.10433e-02	        -12.247  permil    
-     R(14C) CO2(aq)      	 2.06583e-13	         17.568  pmc       
+     R(14C) CO2(aq)      	 2.06582e-13	         17.568  pmc       
      R(18O) CO2(aq)      	 2.07915e-03	         36.881  permil    
      R(18O) HCO3-        	 1.99519e-03	        -4.9933  permil    
      R(13C) HCO3-        	 1.11394e-02	        -3.6537  permil    
@@ -35979,12 +35969,12 @@ Calcite                                     1.36e-02
 
 Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
 Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
-Alpha 18O O2(aq)/H2O(l)                           1   -2.2258e-09             0
+Alpha 18O O2(aq)/H2O(l)                           1   -2.2395e-09             0
 Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1   -2.2204e-13             0
+Alpha 18O HCO3-/H2O(l)                            1   -5.8842e-12             0
 Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
 Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1   -1.7569e-09             0
+Alpha 18O CO3-2/H2O(l)                            1   -1.7571e-09             0
 Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
 Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
 Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
@@ -36004,14 +35994,14 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.989      Charge balance
-                                       pe  =  11.203      Adjusted to redox equilibrium
+                                       pe  =  11.192      Adjusted to redox equilibrium
                         Activity of water  =   0.998
                  Ionic strength (mol/kgw)  =   7.138e-03
                        Mass of water (kg)  =   9.971e-01
                  Total alkalinity (eq/kg)  =   4.902e-03
                        Total CO2 (mol/kg)  =   5.840e-03
                          Temperature (°C)  =  25.00
-                  Electrical balance (eq)  =   3.128e-13
+                  Electrical balance (eq)  =   3.402e-13
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
                                Iterations  =   3
                                   Total H  = 1.110126e+02
@@ -36026,7 +36016,7 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
    OH-             1.063e-07   9.713e-08    -6.973    -7.013    -0.039     (0)  
    H2O             5.556e+01   9.980e-01     1.745    -0.001     0.000     18.07
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -124.132  -124.131     0.001     (0)  
+   CH4             0.000e+00   0.000e+00  -124.051  -124.050     0.001     (0)  
 C(4)          5.840e-03
    HCO3-           4.704e-03   4.303e-03    -2.328    -2.366    -0.039     (0)  
    CO2             9.958e-04   9.975e-04    -3.002    -3.001     0.001     (0)  
@@ -36055,13 +36045,13 @@ Ca            2.451e-03
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    Ca[13C]O3       6.074e-08   6.084e-08    -7.217    -7.216     0.001     (0)  
    CaCO2[18O]      3.269e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-H(0)          5.886e-40
-   H2              2.943e-40   2.948e-40   -39.531   -39.530     0.001     (0)  
-O(0)          9.578e-14
-   O2              4.770e-14   4.778e-14   -13.321   -13.321     0.001     (0)  
-   O[18O]          1.903e-16   1.907e-16   -15.720   -15.720     0.001     (0)  
+H(0)          6.166e-40
+   H2              3.083e-40   3.088e-40   -39.511   -39.510     0.001     (0)  
+O(0)          8.729e-14
+   O2              4.347e-14   4.354e-14   -13.362   -13.361     0.001     (0)  
+   O[18O]          1.735e-16   1.738e-16   -15.761   -15.760     0.001     (0)  
 [13C](-4)     0.000e+00
-   [13C]H4         0.000e+00   0.000e+00  -126.089  -126.088     0.001     (0)  
+   [13C]H4         0.000e+00   0.000e+00  -126.008  -126.007     0.001     (0)  
 [13C](4)      6.496e-05
    H[13C]O3-       5.240e-05   4.793e-05    -4.281    -4.319    -0.039     (0)  
    [13C]O2         1.100e-05   1.102e-05    -4.959    -4.958     0.001     (0)  
@@ -36081,7 +36071,7 @@ O(0)          9.578e-14
    H[13C]O[18O]2-   2.086e-10   1.908e-10    -9.681    -9.719    -0.039     (0)  
    [13C]O2[18O]-2   1.865e-10   1.307e-10    -9.729    -9.884    -0.155     (0)  
 [14C](-4)     0.000e+00
-   [14C]H4         0.000e+00   0.000e+00  -136.817  -136.816     0.001     (0)  
+   [14C]H4         0.000e+00   0.000e+00  -136.736  -136.735     0.001     (0)  
 [14C](4)      1.224e-15
    H[14C]O3-       9.887e-16   9.045e-16   -15.005   -15.044    -0.039     (0)  
    [14C]O2         2.057e-16   2.061e-16   -15.687   -15.686     0.001     (0)  
@@ -36109,23 +36099,23 @@ O(0)          9.578e-14
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-[18O](0)      1.907e-16
-   O[18O]          1.903e-16   1.907e-16   -15.720   -15.720     0.001     (0)  
-   [18O]2          1.899e-19   1.902e-19   -18.722   -18.721     0.001     (0)  
+[18O](0)      1.738e-16
+   O[18O]          1.735e-16   1.738e-16   -15.761   -15.760     0.001     (0)  
+   [18O]2          1.731e-19   1.733e-19   -18.762   -18.761     0.001     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
   [13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
-  [13C]H4(g)     -123.23   -126.09   -2.86  [13C]H4
+  [13C]H4(g)     -123.15   -126.01   -2.86  [13C]H4
   [13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
   [13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
   [14C][18O]2(g)  -19.58    -21.09   -1.50  [14C][18O]2
-  [14C]H4(g)     -133.96   -136.82   -2.86  [14C]H4
+  [14C]H4(g)     -133.88   -136.74   -2.86  [14C]H4
   [14C]O2(g)      -14.22    -15.69   -1.47  [14C]O2
   [14C]O[18O](g)  -16.60    -18.39   -1.79  [14C]O[18O]
-  [18O]2(g)       -16.43    -18.72   -2.29  [18O]2
+  [18O]2(g)       -16.47    -18.76   -2.29  [18O]2
   C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
   Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
   Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
@@ -36139,14 +36129,14 @@ O(0)          9.578e-14
   CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
   CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
   Calcite          -0.01     -8.49   -8.48  CaCO3
-  CH4(g)         -121.27   -124.13   -2.86  CH4
+  CH4(g)         -121.19   -124.05   -2.86  CH4
   CO2(g)           -1.53     -3.00   -1.47  CO2
   CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-  H2(g)           -36.38    -39.53   -3.15  H2
+  H2(g)           -36.36    -39.51   -3.15  H2
   H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
   H2O(g)           -1.51     -0.00    1.51  H2O
-  O2(g)           -10.43    -13.32   -2.89  O2
-  O[18O](g)       -13.13    -16.02   -2.89  O[18O]
+  O2(g)           -10.47    -13.36   -2.89  O2
+  O[18O](g)       -13.17    -16.06   -2.89  O[18O]
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -36220,7 +36210,7 @@ Calcite                                     1.41e-02
      R(18O) CO2(aq)      	 2.07915e-03	         36.881  permil    
      R(18O) HCO3-        	 1.99519e-03	        -4.9932  permil    
      R(13C) HCO3-        	 1.11404e-02	        -3.5597  permil    
-     R(14C) HCO3-        	 2.04913e-13	         17.426  pmc       
+     R(14C) HCO3-        	 2.04912e-13	         17.426  pmc       
      R(18O) CO3-2        	 1.99519e-03	        -4.9932  permil    
      R(13C) CO3-2        	 1.11244e-02	        -4.9897  permil    
      R(14C) CO3-2        	 2.04325e-13	         17.376  pmc       
@@ -36236,12 +36226,12 @@ Calcite                                     1.41e-02
 
 Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
 Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
-Alpha 18O O2(aq)/H2O(l)                           1   -2.2564e-09             0
+Alpha 18O O2(aq)/H2O(l)                           1   -2.2362e-09             0
 Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1   -2.5535e-12             0
+Alpha 18O HCO3-/H2O(l)                            1   -6.9944e-12             0
 Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
 Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1   -1.7297e-09             0
+Alpha 18O CO3-2/H2O(l)                            1   -1.8663e-09             0
 Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
 Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
 Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
@@ -36261,14 +36251,14 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.989      Charge balance
-                                       pe  =  11.201      Adjusted to redox equilibrium
+                                       pe  =  11.191      Adjusted to redox equilibrium
                         Activity of water  =   0.998
                  Ionic strength (mol/kgw)  =   7.138e-03
                        Mass of water (kg)  =   9.971e-01
                  Total alkalinity (eq/kg)  =   4.902e-03
                        Total CO2 (mol/kg)  =   5.840e-03
                          Temperature (°C)  =  25.00
-                  Electrical balance (eq)  =   3.129e-13
+                  Electrical balance (eq)  =   3.401e-13
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
                                Iterations  =   3
                                   Total H  = 1.110126e+02
@@ -36283,7 +36273,7 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
    OH-             1.063e-07   9.713e-08    -6.973    -7.013    -0.039     (0)  
    H2O             5.556e+01   9.980e-01     1.745    -0.001     0.000     18.07
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -124.119  -124.119     0.001     (0)  
+   CH4             0.000e+00   0.000e+00  -124.037  -124.036     0.001     (0)  
 C(4)          5.840e-03
    HCO3-           4.704e-03   4.303e-03    -2.328    -2.366    -0.039     (0)  
    CO2             9.958e-04   9.975e-04    -3.002    -3.001     0.001     (0)  
@@ -36312,13 +36302,13 @@ Ca            2.451e-03
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    Ca[13C]O3       6.075e-08   6.085e-08    -7.216    -7.216     0.001     (0)  
    CaCO2[18O]      3.269e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-H(0)          5.928e-40
-   H2              2.964e-40   2.969e-40   -39.528   -39.527     0.001     (0)  
-O(0)          9.442e-14
-   O2              4.702e-14   4.710e-14   -13.328   -13.327     0.001     (0)  
-   O[18O]          1.876e-16   1.879e-16   -15.727   -15.726     0.001     (0)  
+H(0)          6.216e-40
+   H2              3.108e-40   3.113e-40   -39.507   -39.507     0.001     (0)  
+O(0)          8.587e-14
+   O2              4.276e-14   4.283e-14   -13.369   -13.368     0.001     (0)  
+   O[18O]          1.706e-16   1.709e-16   -15.768   -15.767     0.001     (0)  
 [13C](-4)     0.000e+00
-   [13C]H4         0.000e+00   0.000e+00  -126.076  -126.075     0.001     (0)  
+   [13C]H4         0.000e+00   0.000e+00  -125.994  -125.993     0.001     (0)  
 [13C](4)      6.496e-05
    H[13C]O3-       5.240e-05   4.794e-05    -4.281    -4.319    -0.039     (0)  
    [13C]O2         1.100e-05   1.102e-05    -4.959    -4.958     0.001     (0)  
@@ -36338,7 +36328,7 @@ O(0)          9.442e-14
    H[13C]O[18O]2-   2.086e-10   1.908e-10    -9.681    -9.719    -0.039     (0)  
    [13C]O2[18O]-2   1.865e-10   1.307e-10    -9.729    -9.884    -0.155     (0)  
 [14C](-4)     0.000e+00
-   [14C]H4         0.000e+00   0.000e+00  -136.815  -136.815     0.001     (0)  
+   [14C]H4         0.000e+00   0.000e+00  -136.733  -136.732     0.001     (0)  
 [14C](4)      1.193e-15
    H[14C]O3-       9.638e-16   8.818e-16   -15.016   -15.055    -0.039     (0)  
    [14C]O2         2.006e-16   2.009e-16   -15.698   -15.697     0.001     (0)  
@@ -36366,23 +36356,23 @@ O(0)          9.442e-14
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-[18O](0)      1.880e-16
-   O[18O]          1.876e-16   1.879e-16   -15.727   -15.726     0.001     (0)  
-   [18O]2          1.872e-19   1.875e-19   -18.728   -18.727     0.001     (0)  
+[18O](0)      1.710e-16
+   O[18O]          1.706e-16   1.709e-16   -15.768   -15.767     0.001     (0)  
+   [18O]2          1.702e-19   1.705e-19   -18.769   -18.768     0.001     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
   [13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
-  [13C]H4(g)     -123.22   -126.08   -2.86  [13C]H4
+  [13C]H4(g)     -123.13   -125.99   -2.86  [13C]H4
   [13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
   [13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
   [14C][18O]2(g)  -19.59    -21.10   -1.50  [14C][18O]2
-  [14C]H4(g)     -133.95   -136.81   -2.86  [14C]H4
+  [14C]H4(g)     -133.87   -136.73   -2.86  [14C]H4
   [14C]O2(g)      -14.23    -15.70   -1.47  [14C]O2
   [14C]O[18O](g)  -16.61    -18.40   -1.79  [14C]O[18O]
-  [18O]2(g)       -16.44    -18.73   -2.29  [18O]2
+  [18O]2(g)       -16.48    -18.77   -2.29  [18O]2
   C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
   Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
   Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
@@ -36396,14 +36386,14 @@ O(0)          9.442e-14
   CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
   CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
   Calcite          -0.01     -8.49   -8.48  CaCO3
-  CH4(g)         -121.26   -124.12   -2.86  CH4
+  CH4(g)         -121.18   -124.04   -2.86  CH4
   CO2(g)           -1.53     -3.00   -1.47  CO2
   CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-  H2(g)           -36.38    -39.53   -3.15  H2
+  H2(g)           -36.36    -39.51   -3.15  H2
   H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
   H2O(g)           -1.51     -0.00    1.51  H2O
-  O2(g)           -10.43    -13.33   -2.89  O2
-  O[18O](g)       -13.13    -16.03   -2.89  O[18O]
+  O2(g)           -10.48    -13.37   -2.89  O2
+  O[18O](g)       -13.18    -16.07   -2.89  O[18O]
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -36467,7 +36457,7 @@ Calcite                                     1.46e-02
 
      R(18O)              	 1.99519e-03	        -4.9915  permil    
      R(13C)              	 1.11249e-02	         -4.944  permil    
-     R(14C)              	 1.99303e-13	         16.949  pmc       
+     R(14C)              	 1.99302e-13	         16.949  pmc       
      R(18O) H2O(l)       	 1.99519e-03	         -4.993  permil    
      R(18O) OH-          	 1.92122e-03	         -41.88  permil    
      R(18O) H3O+         	 2.04132e-03	         18.015  permil    
@@ -36493,9 +36483,9 @@ Calcite                                     1.46e-02
 
 Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
 Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
-Alpha 18O O2(aq)/H2O(l)                           1   -2.2552e-09             0
+Alpha 18O O2(aq)/H2O(l)                           1   -2.2684e-09             0
 Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1    -4.774e-12             0
+Alpha 18O HCO3-/H2O(l)                            1   -1.9984e-12             0
 Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
 Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
 Alpha 18O CO3-2/H2O(l)                            1   -1.6891e-09             0
@@ -36518,14 +36508,14 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.989      Charge balance
-                                       pe  =  11.140      Adjusted to redox equilibrium
+                                       pe  =  11.137      Adjusted to redox equilibrium
                         Activity of water  =   0.998
                  Ionic strength (mol/kgw)  =   7.138e-03
                        Mass of water (kg)  =   9.971e-01
                  Total alkalinity (eq/kg)  =   4.902e-03
                        Total CO2 (mol/kg)  =   5.840e-03
                          Temperature (°C)  =  25.00
-                  Electrical balance (eq)  =   3.129e-13
+                  Electrical balance (eq)  =   3.402e-13
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
                                Iterations  =   3
                                   Total H  = 1.110126e+02
@@ -36540,7 +36530,7 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
    OH-             1.063e-07   9.713e-08    -6.973    -7.013    -0.039     (0)  
    H2O             5.556e+01   9.980e-01     1.745    -0.001     0.000     18.07
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -123.634  -123.633     0.001     (0)  
+   CH4             0.000e+00   0.000e+00  -123.608  -123.608     0.001     (0)  
 C(4)          5.840e-03
    HCO3-           4.704e-03   4.303e-03    -2.328    -2.366    -0.039     (0)  
    CO2             9.958e-04   9.975e-04    -3.002    -3.001     0.001     (0)  
@@ -36569,13 +36559,13 @@ Ca            2.451e-03
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    Ca[13C]O3       6.075e-08   6.085e-08    -7.216    -7.216     0.001     (0)  
    CaCO2[18O]      3.269e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-H(0)          7.840e-40
-   H2              3.920e-40   3.926e-40   -39.407   -39.406     0.001     (0)  
-O(0)          5.399e-14
-   O2              2.689e-14   2.693e-14   -13.570   -13.570     0.001     (0)  
-   O[18O]          1.073e-16   1.075e-16   -15.969   -15.969     0.001     (0)  
+H(0)          7.955e-40
+   H2              3.978e-40   3.984e-40   -39.400   -39.400     0.001     (0)  
+O(0)          5.243e-14
+   O2              2.611e-14   2.616e-14   -13.583   -13.582     0.001     (0)  
+   O[18O]          1.042e-16   1.044e-16   -15.982   -15.981     0.001     (0)  
 [13C](-4)     0.000e+00
-   [13C]H4         0.000e+00   0.000e+00  -125.591  -125.590     0.001     (0)  
+   [13C]H4         0.000e+00   0.000e+00  -125.565  -125.565     0.001     (0)  
 [13C](4)      6.497e-05
    H[13C]O3-       5.240e-05   4.794e-05    -4.281    -4.319    -0.039     (0)  
    [13C]O2         1.100e-05   1.102e-05    -4.959    -4.958     0.001     (0)  
@@ -36595,7 +36585,7 @@ O(0)          5.399e-14
    H[13C]O[18O]2-   2.086e-10   1.909e-10    -9.681    -9.719    -0.039     (0)  
    [13C]O2[18O]-2   1.865e-10   1.307e-10    -9.729    -9.884    -0.155     (0)  
 [14C](-4)     0.000e+00
-   [14C]H4         0.000e+00   0.000e+00  -136.340  -136.340     0.001     (0)  
+   [14C]H4         0.000e+00   0.000e+00  -136.315  -136.314     0.001     (0)  
 [14C](4)      1.164e-15
    H[14C]O3-       9.402e-16   8.602e-16   -15.027   -15.065    -0.039     (0)  
    [14C]O2         1.956e-16   1.960e-16   -15.709   -15.708     0.001     (0)  
@@ -36623,23 +36613,23 @@ O(0)          5.399e-14
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-[18O](0)      1.075e-16
-   O[18O]          1.073e-16   1.075e-16   -15.969   -15.969     0.001     (0)  
-   [18O]2          1.070e-19   1.072e-19   -18.971   -18.970     0.001     (0)  
+[18O](0)      1.044e-16
+   O[18O]          1.042e-16   1.044e-16   -15.982   -15.981     0.001     (0)  
+   [18O]2          1.039e-19   1.041e-19   -18.983   -18.982     0.001     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
   [13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
-  [13C]H4(g)     -122.73   -125.59   -2.86  [13C]H4
+  [13C]H4(g)     -122.70   -125.56   -2.86  [13C]H4
   [13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
   [13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
   [14C][18O]2(g)  -19.60    -21.11   -1.50  [14C][18O]2
-  [14C]H4(g)     -133.48   -136.34   -2.86  [14C]H4
+  [14C]H4(g)     -133.45   -136.31   -2.86  [14C]H4
   [14C]O2(g)      -14.24    -15.71   -1.47  [14C]O2
   [14C]O[18O](g)  -16.62    -18.41   -1.79  [14C]O[18O]
-  [18O]2(g)       -16.68    -18.97   -2.29  [18O]2
+  [18O]2(g)       -16.69    -18.98   -2.29  [18O]2
   C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
   Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
   Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
@@ -36653,14 +36643,14 @@ O(0)          5.399e-14
   CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
   CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
   Calcite          -0.01     -8.49   -8.48  CaCO3
-  CH4(g)         -120.77   -123.63   -2.86  CH4
+  CH4(g)         -120.75   -123.61   -2.86  CH4
   CO2(g)           -1.53     -3.00   -1.47  CO2
   CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-  H2(g)           -36.26    -39.41   -3.15  H2
+  H2(g)           -36.25    -39.40   -3.15  H2
   H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
   H2O(g)           -1.51     -0.00    1.51  H2O
-  O2(g)           -10.68    -13.57   -2.89  O2
-  O[18O](g)       -13.38    -16.27   -2.89  O[18O]
+  O2(g)           -10.69    -13.58   -2.89  O2
+  O[18O](g)       -13.39    -16.28   -2.89  O[18O]
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -36724,7 +36714,7 @@ Calcite                                     1.51e-02
 
      R(18O)              	 1.99519e-03	        -4.9914  permil    
      R(13C)              	 1.11259e-02	        -4.8591  permil    
-     R(14C)              	 1.94536e-13	         16.544  pmc       
+     R(14C)              	 1.94535e-13	         16.544  pmc       
      R(18O) H2O(l)       	 1.99519e-03	        -4.9929  permil    
      R(18O) OH-          	 1.92122e-03	         -41.88  permil    
      R(18O) H3O+         	 2.04132e-03	         18.015  permil    
@@ -36737,7 +36727,7 @@ Calcite                                     1.51e-02
      R(14C) HCO3-        	 1.95110e-13	         16.593  pmc       
      R(18O) CO3-2        	 1.99519e-03	        -4.9929  permil    
      R(13C) CO3-2        	 1.11264e-02	        -4.8155  permil    
-     R(14C) CO3-2        	 1.94551e-13	         16.545  pmc       
+     R(14C) CO3-2        	 1.94550e-13	         16.545  pmc       
      R(18O) Calcite      	 2.05263e-03	         23.653  permil    
      R(13C) Calcite      	 1.11644e-02	        -1.4113  permil    
      R(14C) Calcite      	 1.95884e-13	         16.658  pmc       
@@ -36750,12 +36740,12 @@ Calcite                                     1.51e-02
 
 Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
 Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
-Alpha 18O O2(aq)/H2O(l)                           1   -2.2571e-09             0
+Alpha 18O O2(aq)/H2O(l)                           1     -2.27e-09             0
 Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1    1.3323e-12             0
+Alpha 18O HCO3-/H2O(l)                            1   -2.9976e-12             0
 Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
 Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1    -1.833e-09             0
+Alpha 18O CO3-2/H2O(l)                            1   -1.7639e-09             0
 Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
 Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
 Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
@@ -36775,14 +36765,14 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.989      Charge balance
-                                       pe  =  11.161      Adjusted to redox equilibrium
+                                       pe  =  11.131      Adjusted to redox equilibrium
                         Activity of water  =   0.998
                  Ionic strength (mol/kgw)  =   7.138e-03
                        Mass of water (kg)  =   9.971e-01
                  Total alkalinity (eq/kg)  =   4.902e-03
                        Total CO2 (mol/kg)  =   5.840e-03
                          Temperature (°C)  =  25.00
-                  Electrical balance (eq)  =   3.129e-13
+                  Electrical balance (eq)  =   3.401e-13
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
                                Iterations  =   3
                                   Total H  = 1.110126e+02
@@ -36797,7 +36787,7 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
    OH-             1.063e-07   9.713e-08    -6.973    -7.013    -0.039     (0)  
    H2O             5.556e+01   9.980e-01     1.745    -0.001     0.000     18.07
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -123.799  -123.798     0.001     (0)  
+   CH4             0.000e+00   0.000e+00  -123.562  -123.561     0.001     (0)  
 C(4)          5.840e-03
    HCO3-           4.704e-03   4.303e-03    -2.328    -2.366    -0.039     (0)  
    CO2             9.958e-04   9.975e-04    -3.002    -3.001     0.001     (0)  
@@ -36826,13 +36816,13 @@ Ca            2.451e-03
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    Ca[13C]O3       6.076e-08   6.086e-08    -7.216    -7.216     0.001     (0)  
    CaCO2[18O]      3.269e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-H(0)          7.129e-40
-   H2              3.565e-40   3.570e-40   -39.448   -39.447     0.001     (0)  
-O(0)          6.529e-14
-   O2              3.251e-14   3.257e-14   -13.488   -13.487     0.001     (0)  
-   O[18O]          1.297e-16   1.300e-16   -15.887   -15.886     0.001     (0)  
+H(0)          8.172e-40
+   H2              4.086e-40   4.093e-40   -39.389   -39.388     0.001     (0)  
+O(0)          4.969e-14
+   O2              2.475e-14   2.479e-14   -13.606   -13.606     0.001     (0)  
+   O[18O]          9.875e-17   9.891e-17   -16.005   -16.005     0.001     (0)  
 [13C](-4)     0.000e+00
-   [13C]H4         0.000e+00   0.000e+00  -125.756  -125.755     0.001     (0)  
+   [13C]H4         0.000e+00   0.000e+00  -125.519  -125.518     0.001     (0)  
 [13C](4)      6.498e-05
    H[13C]O3-       5.241e-05   4.795e-05    -4.281    -4.319    -0.039     (0)  
    [13C]O2         1.100e-05   1.102e-05    -4.959    -4.958     0.001     (0)  
@@ -36852,7 +36842,7 @@ O(0)          6.529e-14
    H[13C]O[18O]2-   2.086e-10   1.909e-10    -9.681    -9.719    -0.039     (0)  
    [13C]O2[18O]-2   1.866e-10   1.307e-10    -9.729    -9.884    -0.155     (0)  
 [14C](-4)     0.000e+00
-   [14C]H4         0.000e+00   0.000e+00  -136.516  -136.515     0.001     (0)  
+   [14C]H4         0.000e+00   0.000e+00  -136.279  -136.278     0.001     (0)  
 [14C](4)      1.136e-15
    H[14C]O3-       9.177e-16   8.396e-16   -15.037   -15.076    -0.039     (0)  
    [14C]O2         1.910e-16   1.913e-16   -15.719   -15.718     0.001     (0)  
@@ -36880,23 +36870,23 @@ O(0)          6.529e-14
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-[18O](0)      1.300e-16
-   O[18O]          1.297e-16   1.300e-16   -15.887   -15.886     0.001     (0)  
-   [18O]2          1.294e-19   1.296e-19   -18.888   -18.887     0.001     (0)  
+[18O](0)      9.895e-17
+   O[18O]          9.875e-17   9.891e-17   -16.005   -16.005     0.001     (0)  
+   [18O]2          9.851e-20   9.868e-20   -19.007   -19.006     0.001     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
   [13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
-  [13C]H4(g)     -122.89   -125.75   -2.86  [13C]H4
+  [13C]H4(g)     -122.66   -125.52   -2.86  [13C]H4
   [13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
   [13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
   [14C][18O]2(g)  -19.61    -21.12   -1.50  [14C][18O]2
-  [14C]H4(g)     -133.66   -136.52   -2.86  [14C]H4
+  [14C]H4(g)     -133.42   -136.28   -2.86  [14C]H4
   [14C]O2(g)      -14.25    -15.72   -1.47  [14C]O2
   [14C]O[18O](g)  -16.63    -18.42   -1.79  [14C]O[18O]
-  [18O]2(g)       -16.60    -18.89   -2.29  [18O]2
+  [18O]2(g)       -16.72    -19.01   -2.29  [18O]2
   C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
   Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
   Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
@@ -36910,14 +36900,14 @@ O(0)          6.529e-14
   CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
   CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
   Calcite          -0.01     -8.49   -8.48  CaCO3
-  CH4(g)         -120.94   -123.80   -2.86  CH4
+  CH4(g)         -120.70   -123.56   -2.86  CH4
   CO2(g)           -1.53     -3.00   -1.47  CO2
   CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-  H2(g)           -36.30    -39.45   -3.15  H2
+  H2(g)           -36.24    -39.39   -3.15  H2
   H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
   H2O(g)           -1.51     -0.00    1.51  H2O
-  O2(g)           -10.59    -13.49   -2.89  O2
-  O[18O](g)       -13.29    -16.19   -2.89  O[18O]
+  O2(g)           -10.71    -13.61   -2.89  O2
+  O[18O](g)       -13.41    -16.31   -2.89  O[18O]
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -36987,14 +36977,14 @@ Calcite                                     1.56e-02
      R(18O) H3O+         	 2.04132e-03	         18.015  permil    
      R(18O) O2(aq)       	 1.99519e-03	        -4.9927  permil    
      R(13C) CO2(aq)      	 1.10472e-02	          -11.9  permil    
-     R(14C) CO2(aq)      	 1.87280e-13	         15.927  pmc       
+     R(14C) CO2(aq)      	 1.87279e-13	         15.927  pmc       
      R(18O) CO2(aq)      	 2.07915e-03	         36.881  permil    
      R(18O) HCO3-        	 1.99519e-03	        -4.9927  permil    
      R(13C) HCO3-        	 1.11433e-02	        -3.3041  permil    
      R(14C) HCO3-        	 1.90552e-13	         16.205  pmc       
      R(18O) CO3-2        	 1.99519e-03	        -4.9927  permil    
      R(13C) CO3-2        	 1.11273e-02	        -4.7344  permil    
-     R(14C) CO3-2        	 1.90006e-13	         16.159  pmc       
+     R(14C) CO3-2        	 1.90006e-13	         16.158  pmc       
      R(18O) Calcite      	 2.05263e-03	         23.654  permil    
      R(13C) Calcite      	 1.11653e-02	          -1.33  permil    
      R(14C) Calcite      	 1.91308e-13	         16.269  pmc       
@@ -37007,12 +36997,12 @@ Calcite                                     1.56e-02
 
 Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
 Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
-Alpha 18O O2(aq)/H2O(l)                           1   -2.2605e-09             0
+Alpha 18O O2(aq)/H2O(l)                           1   -2.2747e-09             0
 Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1   -2.5535e-12             0
+Alpha 18O HCO3-/H2O(l)                            1   -4.3299e-12             0
 Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
 Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1    -1.562e-09             0
+Alpha 18O CO3-2/H2O(l)                            1   -1.6289e-09             0
 Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
 Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
 Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
@@ -37032,14 +37022,14 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.989      Charge balance
-                                       pe  =  11.162      Adjusted to redox equilibrium
+                                       pe  =  11.133      Adjusted to redox equilibrium
                         Activity of water  =   0.998
                  Ionic strength (mol/kgw)  =   7.138e-03
                        Mass of water (kg)  =   9.971e-01
                  Total alkalinity (eq/kg)  =   4.902e-03
                        Total CO2 (mol/kg)  =   5.840e-03
                          Temperature (°C)  =  25.00
-                  Electrical balance (eq)  =   3.129e-13
+                  Electrical balance (eq)  =   3.402e-13
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
                                Iterations  =   3
                                   Total H  = 1.110126e+02
@@ -37054,7 +37044,7 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
    OH-             1.063e-07   9.713e-08    -6.973    -7.013    -0.039     (0)  
    H2O             5.556e+01   9.980e-01     1.745    -0.001     0.000     18.07
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -123.810  -123.810     0.001     (0)  
+   CH4             0.000e+00   0.000e+00  -123.575  -123.574     0.001     (0)  
 C(4)          5.840e-03
    HCO3-           4.704e-03   4.303e-03    -2.328    -2.366    -0.039     (0)  
    CO2             9.958e-04   9.975e-04    -3.002    -3.001     0.001     (0)  
@@ -37083,13 +37073,13 @@ Ca            2.451e-03
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    Ca[13C]O3       6.076e-08   6.086e-08    -7.216    -7.216     0.001     (0)  
    CaCO2[18O]      3.269e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-H(0)          7.082e-40
-   H2              3.541e-40   3.547e-40   -39.451   -39.450     0.001     (0)  
-O(0)          6.616e-14
-   O2              3.295e-14   3.300e-14   -13.482   -13.481     0.001     (0)  
-   O[18O]          1.315e-16   1.317e-16   -15.881   -15.880     0.001     (0)  
+H(0)          8.110e-40
+   H2              4.055e-40   4.062e-40   -39.392   -39.391     0.001     (0)  
+O(0)          5.045e-14
+   O2              2.512e-14   2.516e-14   -13.600   -13.599     0.001     (0)  
+   O[18O]          1.003e-16   1.004e-16   -15.999   -15.998     0.001     (0)  
 [13C](-4)     0.000e+00
-   [13C]H4         0.000e+00   0.000e+00  -125.767  -125.766     0.001     (0)  
+   [13C]H4         0.000e+00   0.000e+00  -125.532  -125.531     0.001     (0)  
 [13C](4)      6.498e-05
    H[13C]O3-       5.241e-05   4.795e-05    -4.281    -4.319    -0.039     (0)  
    [13C]O2         1.100e-05   1.102e-05    -4.959    -4.958     0.001     (0)  
@@ -37109,7 +37099,7 @@ O(0)          6.616e-14
    H[13C]O[18O]2-   2.086e-10   1.909e-10    -9.681    -9.719    -0.039     (0)  
    [13C]O2[18O]-2   1.866e-10   1.307e-10    -9.729    -9.884    -0.155     (0)  
 [14C](-4)     0.000e+00
-   [14C]H4         0.000e+00   0.000e+00  -136.538  -136.537     0.001     (0)  
+   [14C]H4         0.000e+00   0.000e+00  -136.302  -136.302     0.001     (0)  
 [14C](4)      1.110e-15
    H[14C]O3-       8.963e-16   8.200e-16   -15.048   -15.086    -0.039     (0)  
    [14C]O2         1.865e-16   1.868e-16   -15.729   -15.729     0.001     (0)  
@@ -37137,23 +37127,23 @@ O(0)          6.616e-14
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-[18O](0)      1.317e-16
-   O[18O]          1.315e-16   1.317e-16   -15.881   -15.880     0.001     (0)  
-   [18O]2          1.312e-19   1.314e-19   -18.882   -18.881     0.001     (0)  
+[18O](0)      1.005e-16
+   O[18O]          1.003e-16   1.004e-16   -15.999   -15.998     0.001     (0)  
+   [18O]2          1.000e-19   1.002e-19   -19.000   -18.999     0.001     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
   [13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
-  [13C]H4(g)     -122.91   -125.77   -2.86  [13C]H4
+  [13C]H4(g)     -122.67   -125.53   -2.86  [13C]H4
   [13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
   [13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
   [14C][18O]2(g)  -19.63    -21.13   -1.50  [14C][18O]2
-  [14C]H4(g)     -133.68   -136.54   -2.86  [14C]H4
+  [14C]H4(g)     -133.44   -136.30   -2.86  [14C]H4
   [14C]O2(g)      -14.26    -15.73   -1.47  [14C]O2
   [14C]O[18O](g)  -16.64    -18.43   -1.79  [14C]O[18O]
-  [18O]2(g)       -16.59    -18.88   -2.29  [18O]2
+  [18O]2(g)       -16.71    -19.00   -2.29  [18O]2
   C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
   Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
   Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
@@ -37167,14 +37157,14 @@ O(0)          6.616e-14
   CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
   CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
   Calcite          -0.01     -8.49   -8.48  CaCO3
-  CH4(g)         -120.95   -123.81   -2.86  CH4
+  CH4(g)         -120.71   -123.57   -2.86  CH4
   CO2(g)           -1.53     -3.00   -1.47  CO2
   CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-  H2(g)           -36.30    -39.45   -3.15  H2
+  H2(g)           -36.24    -39.39   -3.15  H2
   H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
   H2O(g)           -1.51     -0.00    1.51  H2O
-  O2(g)           -10.59    -13.48   -2.89  O2
-  O[18O](g)       -13.29    -16.18   -2.89  O[18O]
+  O2(g)           -10.71    -13.60   -2.89  O2
+  O[18O](g)       -13.41    -16.30   -2.89  O[18O]
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -37244,14 +37234,14 @@ Calcite                                     1.61e-02
      R(18O) H3O+         	 2.04132e-03	         18.015  permil    
      R(18O) O2(aq)       	 1.99519e-03	        -4.9926  permil    
      R(13C) CO2(aq)      	 1.10480e-02	        -11.824  permil    
-     R(14C) CO2(aq)      	 1.83005e-13	         15.563  pmc       
+     R(14C) CO2(aq)      	 1.83004e-13	         15.563  pmc       
      R(18O) CO2(aq)      	 2.07915e-03	         36.881  permil    
      R(18O) HCO3-        	 1.99519e-03	        -4.9926  permil    
      R(13C) HCO3-        	 1.11441e-02	        -3.2267  permil    
      R(14C) HCO3-        	 1.86203e-13	         15.835  pmc       
      R(18O) CO3-2        	 1.99519e-03	        -4.9926  permil    
      R(13C) CO3-2        	 1.11281e-02	        -4.6571  permil    
-     R(14C) CO3-2        	 1.85669e-13	          15.79  pmc       
+     R(14C) CO3-2        	 1.85668e-13	          15.79  pmc       
      R(18O) Calcite      	 2.05263e-03	         23.654  permil    
      R(13C) Calcite      	 1.11662e-02	        -1.2524  permil    
      R(14C) Calcite      	 1.86941e-13	         15.898  pmc       
@@ -37264,12 +37254,12 @@ Calcite                                     1.61e-02
 
 Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
 Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
-Alpha 18O O2(aq)/H2O(l)                           1   -2.2686e-09             0
+Alpha 18O O2(aq)/H2O(l)                           1     -2.25e-09             0
 Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1   -6.5503e-12             0
+Alpha 18O HCO3-/H2O(l)                            1   -3.4417e-12             0
 Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
 Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1   -1.6639e-09             0
+Alpha 18O CO3-2/H2O(l)                            1   -1.7328e-09             0
 Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
 Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
 Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
@@ -37289,14 +37279,14 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.989      Charge balance
-                                       pe  =  11.186      Adjusted to redox equilibrium
+                                       pe  =  11.164      Adjusted to redox equilibrium
                         Activity of water  =   0.998
                  Ionic strength (mol/kgw)  =   7.138e-03
                        Mass of water (kg)  =   9.971e-01
                  Total alkalinity (eq/kg)  =   4.902e-03
                        Total CO2 (mol/kg)  =   5.840e-03
                          Temperature (°C)  =  25.00
-                  Electrical balance (eq)  =   3.129e-13
+                  Electrical balance (eq)  =   3.402e-13
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
                                Iterations  =   3
                                   Total H  = 1.110126e+02
@@ -37311,7 +37301,7 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
    OH-             1.063e-07   9.713e-08    -6.973    -7.013    -0.039     (0)  
    H2O             5.556e+01   9.980e-01     1.745    -0.001     0.000     18.07
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -124.003  -124.003     0.001     (0)  
+   CH4             0.000e+00   0.000e+00  -123.822  -123.821     0.001     (0)  
 C(4)          5.840e-03
    HCO3-           4.704e-03   4.303e-03    -2.328    -2.366    -0.039     (0)  
    CO2             9.958e-04   9.975e-04    -3.002    -3.001     0.001     (0)  
@@ -37340,13 +37330,13 @@ Ca            2.451e-03
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    Ca[13C]O3       6.077e-08   6.087e-08    -7.216    -7.216     0.001     (0)  
    CaCO2[18O]      3.269e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-H(0)          6.338e-40
-   H2              3.169e-40   3.174e-40   -39.499   -39.498     0.001     (0)  
-O(0)          8.262e-14
-   O2              4.114e-14   4.121e-14   -13.386   -13.385     0.001     (0)  
-   O[18O]          1.642e-16   1.645e-16   -15.785   -15.784     0.001     (0)  
+H(0)          7.035e-40
+   H2              3.517e-40   3.523e-40   -39.454   -39.453     0.001     (0)  
+O(0)          6.706e-14
+   O2              3.339e-14   3.345e-14   -13.476   -13.476     0.001     (0)  
+   O[18O]          1.333e-16   1.335e-16   -15.875   -15.875     0.001     (0)  
 [13C](-4)     0.000e+00
-   [13C]H4         0.000e+00   0.000e+00  -125.960  -125.959     0.001     (0)  
+   [13C]H4         0.000e+00   0.000e+00  -125.779  -125.778     0.001     (0)  
 [13C](4)      6.499e-05
    H[13C]O3-       5.242e-05   4.796e-05    -4.281    -4.319    -0.039     (0)  
    [13C]O2         1.100e-05   1.102e-05    -4.959    -4.958     0.001     (0)  
@@ -37366,7 +37356,7 @@ O(0)          8.262e-14
    H[13C]O[18O]2-   2.087e-10   1.909e-10    -9.681    -9.719    -0.039     (0)  
    [13C]O2[18O]-2   1.866e-10   1.307e-10    -9.729    -9.884    -0.155     (0)  
 [14C](-4)     0.000e+00
-   [14C]H4         0.000e+00   0.000e+00  -136.741  -136.740     0.001     (0)  
+   [14C]H4         0.000e+00   0.000e+00  -136.560  -136.559     0.001     (0)  
 [14C](4)      1.084e-15
    H[14C]O3-       8.758e-16   8.013e-16   -15.058   -15.096    -0.039     (0)  
    [14C]O2         1.822e-16   1.825e-16   -15.739   -15.739     0.001     (0)  
@@ -37394,23 +37384,23 @@ O(0)          8.262e-14
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-[18O](0)      1.645e-16
-   O[18O]          1.642e-16   1.645e-16   -15.785   -15.784     0.001     (0)  
-   [18O]2          1.638e-19   1.641e-19   -18.786   -18.785     0.001     (0)  
+[18O](0)      1.335e-16
+   O[18O]          1.333e-16   1.335e-16   -15.875   -15.875     0.001     (0)  
+   [18O]2          1.329e-19   1.332e-19   -18.876   -18.876     0.001     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
   [13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
-  [13C]H4(g)     -123.10   -125.96   -2.86  [13C]H4
+  [13C]H4(g)     -122.92   -125.78   -2.86  [13C]H4
   [13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
   [13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
   [14C][18O]2(g)  -19.64    -21.14   -1.50  [14C][18O]2
-  [14C]H4(g)     -133.88   -136.74   -2.86  [14C]H4
+  [14C]H4(g)     -133.70   -136.56   -2.86  [14C]H4
   [14C]O2(g)      -14.27    -15.74   -1.47  [14C]O2
   [14C]O[18O](g)  -16.65    -18.44   -1.79  [14C]O[18O]
-  [18O]2(g)       -16.49    -18.79   -2.29  [18O]2
+  [18O]2(g)       -16.59    -18.88   -2.29  [18O]2
   C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
   Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
   Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
@@ -37424,14 +37414,14 @@ O(0)          8.262e-14
   CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
   CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
   Calcite          -0.01     -8.49   -8.48  CaCO3
-  CH4(g)         -121.14   -124.00   -2.86  CH4
+  CH4(g)         -120.96   -123.82   -2.86  CH4
   CO2(g)           -1.53     -3.00   -1.47  CO2
   CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-  H2(g)           -36.35    -39.50   -3.15  H2
+  H2(g)           -36.30    -39.45   -3.15  H2
   H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
   H2O(g)           -1.51     -0.00    1.51  H2O
-  O2(g)           -10.49    -13.38   -2.89  O2
-  O[18O](g)       -13.19    -16.08   -2.89  O[18O]
+  O2(g)           -10.58    -13.48   -2.89  O2
+  O[18O](g)       -13.28    -16.18   -2.89  O[18O]
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -37521,12 +37511,12 @@ Calcite                                     1.66e-02
 
 Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
 Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
-Alpha 18O O2(aq)/H2O(l)                           1   -2.2816e-09             0
+Alpha 18O O2(aq)/H2O(l)                           1   -2.2632e-09             0
 Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1   -2.9976e-12             0
+Alpha 18O HCO3-/H2O(l)                            1   -1.3323e-12             0
 Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
 Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1   -1.8633e-09             0
+Alpha 18O CO3-2/H2O(l)                            1   -1.7952e-09             0
 Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
 Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
 Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
@@ -37546,14 +37536,14 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.989      Charge balance
-                                       pe  =  11.229      Adjusted to redox equilibrium
+                                       pe  =  11.222      Adjusted to redox equilibrium
                         Activity of water  =   0.998
                  Ionic strength (mol/kgw)  =   7.138e-03
                        Mass of water (kg)  =   9.971e-01
                  Total alkalinity (eq/kg)  =   4.902e-03
                        Total CO2 (mol/kg)  =   5.840e-03
                          Temperature (°C)  =  25.00
-                  Electrical balance (eq)  =   3.129e-13
+                  Electrical balance (eq)  =   3.401e-13
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
                                Iterations  =   3
                                   Total H  = 1.110126e+02
@@ -37568,7 +37558,7 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
    OH-             1.063e-07   9.713e-08    -6.973    -7.013    -0.039     (0)  
    H2O             5.556e+01   9.980e-01     1.745    -0.001     0.000     18.07
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -124.347  -124.347     0.001     (0)  
+   CH4             0.000e+00   0.000e+00  -124.286  -124.285     0.001     (0)  
 C(4)          5.840e-03
    HCO3-           4.704e-03   4.303e-03    -2.328    -2.366    -0.039     (0)  
    CO2             9.958e-04   9.975e-04    -3.002    -3.001     0.001     (0)  
@@ -37597,13 +37587,13 @@ Ca            2.451e-03
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    Ca[13C]O3       6.077e-08   6.087e-08    -7.216    -7.216     0.001     (0)  
    CaCO2[18O]      3.269e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-H(0)          5.199e-40
-   H2              2.599e-40   2.604e-40   -39.585   -39.584     0.001     (0)  
-O(0)          1.228e-13
-   O2              6.114e-14   6.124e-14   -13.214   -13.213     0.001     (0)  
-   O[18O]          2.440e-16   2.444e-16   -15.613   -15.612     0.001     (0)  
+H(0)          5.386e-40
+   H2              2.693e-40   2.697e-40   -39.570   -39.569     0.001     (0)  
+O(0)          1.144e-13
+   O2              5.697e-14   5.706e-14   -13.244   -13.244     0.001     (0)  
+   O[18O]          2.273e-16   2.277e-16   -15.643   -15.643     0.001     (0)  
 [13C](-4)     0.000e+00
-   [13C]H4         0.000e+00   0.000e+00  -126.304  -126.303     0.001     (0)  
+   [13C]H4         0.000e+00   0.000e+00  -126.243  -126.242     0.001     (0)  
 [13C](4)      6.499e-05
    H[13C]O3-       5.242e-05   4.796e-05    -4.280    -4.319    -0.039     (0)  
    [13C]O2         1.100e-05   1.102e-05    -4.959    -4.958     0.001     (0)  
@@ -37623,7 +37613,7 @@ O(0)          1.228e-13
    H[13C]O[18O]2-   2.087e-10   1.909e-10    -9.681    -9.719    -0.039     (0)  
    [13C]O2[18O]-2   1.866e-10   1.307e-10    -9.729    -9.884    -0.155     (0)  
 [14C](-4)     0.000e+00
-   [14C]H4         0.000e+00   0.000e+00  -137.095  -137.094     0.001     (0)  
+   [14C]H4         0.000e+00   0.000e+00  -137.033  -137.033     0.001     (0)  
 [14C](4)      1.060e-15
    H[14C]O3-       8.563e-16   7.834e-16   -15.067   -15.106    -0.039     (0)  
    [14C]O2         1.782e-16   1.785e-16   -15.749   -15.748     0.001     (0)  
@@ -37651,23 +37641,23 @@ O(0)          1.228e-13
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-[18O](0)      2.445e-16
-   O[18O]          2.440e-16   2.444e-16   -15.613   -15.612     0.001     (0)  
-   [18O]2          2.434e-19   2.438e-19   -18.614   -18.613     0.001     (0)  
+[18O](0)      2.278e-16
+   O[18O]          2.273e-16   2.277e-16   -15.643   -15.643     0.001     (0)  
+   [18O]2          2.268e-19   2.271e-19   -18.644   -18.644     0.001     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
   [13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
-  [13C]H4(g)     -123.44   -126.30   -2.86  [13C]H4
+  [13C]H4(g)     -123.38   -126.24   -2.86  [13C]H4
   [13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
   [13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
   [14C][18O]2(g)  -19.64    -21.15   -1.50  [14C][18O]2
-  [14C]H4(g)     -134.23   -137.09   -2.86  [14C]H4
+  [14C]H4(g)     -134.17   -137.03   -2.86  [14C]H4
   [14C]O2(g)      -14.28    -15.75   -1.47  [14C]O2
   [14C]O[18O](g)  -16.66    -18.45   -1.79  [14C]O[18O]
-  [18O]2(g)       -16.32    -18.61   -2.29  [18O]2
+  [18O]2(g)       -16.35    -18.64   -2.29  [18O]2
   C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
   Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
   Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
@@ -37681,14 +37671,14 @@ O(0)          1.228e-13
   CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
   CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
   Calcite          -0.01     -8.49   -8.48  CaCO3
-  CH4(g)         -121.49   -124.35   -2.86  CH4
+  CH4(g)         -121.43   -124.29   -2.86  CH4
   CO2(g)           -1.53     -3.00   -1.47  CO2
   CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-  H2(g)           -36.43    -39.58   -3.15  H2
+  H2(g)           -36.42    -39.57   -3.15  H2
   H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
   H2O(g)           -1.51     -0.00    1.51  H2O
-  O2(g)           -10.32    -13.21   -2.89  O2
-  O[18O](g)       -13.02    -15.91   -2.89  O[18O]
+  O2(g)           -10.35    -13.24   -2.89  O2
+  O[18O](g)       -13.05    -15.94   -2.89  O[18O]
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -37752,13 +37742,13 @@ Calcite                                     1.71e-02
 
      R(18O)              	 1.99519e-03	        -4.9908  permil    
      R(13C)              	 1.11293e-02	        -4.5562  permil    
-     R(14C)              	 1.77549e-13	         15.099  pmc       
+     R(14C)              	 1.77548e-13	         15.099  pmc       
      R(18O) H2O(l)       	 1.99519e-03	        -4.9923  permil    
      R(18O) OH-          	 1.92122e-03	         -41.88  permil    
      R(18O) H3O+         	 2.04132e-03	         18.016  permil    
      R(18O) O2(aq)       	 1.99519e-03	        -4.9923  permil    
      R(13C) CO2(aq)      	 1.10496e-02	         -11.68  permil    
-     R(14C) CO2(aq)      	 1.75015e-13	         14.884  pmc       
+     R(14C) CO2(aq)      	 1.75014e-13	         14.884  pmc       
      R(18O) CO2(aq)      	 2.07916e-03	         36.882  permil    
      R(18O) HCO3-        	 1.99519e-03	        -4.9923  permil    
      R(13C) HCO3-        	 1.11457e-02	        -3.0819  permil    
@@ -37778,12 +37768,12 @@ Calcite                                     1.71e-02
 
 Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
 Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
-Alpha 18O O2(aq)/H2O(l)                           1   -2.2656e-09             0
+Alpha 18O O2(aq)/H2O(l)                           1   -2.2475e-09             0
 Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1   -3.4417e-12             0
+Alpha 18O HCO3-/H2O(l)                            1   -1.5543e-12             0
 Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
 Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1   -1.8223e-09             0
+Alpha 18O CO3-2/H2O(l)                            1    -1.687e-09             0
 Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
 Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
 Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
@@ -37803,14 +37793,14 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.989      Charge balance
-                                       pe  =  11.244      Adjusted to redox equilibrium
+                                       pe  =  11.248      Adjusted to redox equilibrium
                         Activity of water  =   0.998
                  Ionic strength (mol/kgw)  =   7.138e-03
                        Mass of water (kg)  =   9.971e-01
                  Total alkalinity (eq/kg)  =   4.902e-03
                        Total CO2 (mol/kg)  =   5.840e-03
                          Temperature (°C)  =  25.00
-                  Electrical balance (eq)  =   3.129e-13
+                  Electrical balance (eq)  =   3.401e-13
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
                                Iterations  =   3
                                   Total H  = 1.110126e+02
@@ -37825,7 +37815,7 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
    OH-             1.063e-07   9.713e-08    -6.973    -7.013    -0.039     (0)  
    H2O             5.556e+01   9.980e-01     1.745    -0.001     0.000     18.07
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -124.460  -124.459     0.001     (0)  
+   CH4             0.000e+00   0.000e+00  -124.495  -124.495     0.001     (0)  
 C(4)          5.840e-03
    HCO3-           4.704e-03   4.303e-03    -2.328    -2.366    -0.039     (0)  
    CO2             9.958e-04   9.975e-04    -3.002    -3.001     0.001     (0)  
@@ -37854,13 +37844,13 @@ Ca            2.451e-03
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    Ca[13C]O3       6.078e-08   6.088e-08    -7.216    -7.216     0.001     (0)  
    CaCO2[18O]      3.269e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-H(0)          4.873e-40
-   H2              2.436e-40   2.440e-40   -39.613   -39.613     0.001     (0)  
-O(0)          1.397e-13
-   O2              6.959e-14   6.971e-14   -13.157   -13.157     0.001     (0)  
-   O[18O]          2.777e-16   2.782e-16   -15.556   -15.556     0.001     (0)  
+H(0)          4.775e-40
+   H2              2.387e-40   2.391e-40   -39.622   -39.621     0.001     (0)  
+O(0)          1.456e-13
+   O2              7.249e-14   7.261e-14   -13.140   -13.139     0.001     (0)  
+   O[18O]          2.893e-16   2.897e-16   -15.539   -15.538     0.001     (0)  
 [13C](-4)     0.000e+00
-   [13C]H4         0.000e+00   0.000e+00  -126.417  -126.416     0.001     (0)  
+   [13C]H4         0.000e+00   0.000e+00  -126.452  -126.451     0.001     (0)  
 [13C](4)      6.499e-05
    H[13C]O3-       5.242e-05   4.796e-05    -4.280    -4.319    -0.039     (0)  
    [13C]O2         1.100e-05   1.102e-05    -4.958    -4.958     0.001     (0)  
@@ -37880,7 +37870,7 @@ O(0)          1.397e-13
    H[13C]O[18O]2-   2.087e-10   1.909e-10    -9.680    -9.719    -0.039     (0)  
    [13C]O2[18O]-2   1.866e-10   1.307e-10    -9.729    -9.884    -0.155     (0)  
 [14C](-4)     0.000e+00
-   [14C]H4         0.000e+00   0.000e+00  -137.217  -137.216     0.001     (0)  
+   [14C]H4         0.000e+00   0.000e+00  -137.252  -137.252     0.001     (0)  
 [14C](4)      1.037e-15
    H[14C]O3-       8.376e-16   7.663e-16   -15.077   -15.116    -0.039     (0)  
    [14C]O2         1.743e-16   1.746e-16   -15.759   -15.758     0.001     (0)  
@@ -37908,23 +37898,23 @@ O(0)          1.397e-13
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-[18O](0)      2.783e-16
-   O[18O]          2.777e-16   2.782e-16   -15.556   -15.556     0.001     (0)  
-   [18O]2          2.770e-19   2.775e-19   -18.557   -18.557     0.001     (0)  
+[18O](0)      2.898e-16
+   O[18O]          2.893e-16   2.897e-16   -15.539   -15.538     0.001     (0)  
+   [18O]2          2.886e-19   2.890e-19   -18.540   -18.539     0.001     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
   [13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
-  [13C]H4(g)     -123.56   -126.42   -2.86  [13C]H4
+  [13C]H4(g)     -123.59   -126.45   -2.86  [13C]H4
   [13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
   [13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
   [14C][18O]2(g)  -19.65    -21.16   -1.50  [14C][18O]2
-  [14C]H4(g)     -134.36   -137.22   -2.86  [14C]H4
+  [14C]H4(g)     -134.39   -137.25   -2.86  [14C]H4
   [14C]O2(g)      -14.29    -15.76   -1.47  [14C]O2
   [14C]O[18O](g)  -16.67    -18.46   -1.79  [14C]O[18O]
-  [18O]2(g)       -16.27    -18.56   -2.29  [18O]2
+  [18O]2(g)       -16.25    -18.54   -2.29  [18O]2
   C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
   Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
   Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
@@ -37938,14 +37928,14 @@ O(0)          1.397e-13
   CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
   CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
   Calcite          -0.01     -8.49   -8.48  CaCO3
-  CH4(g)         -121.60   -124.46   -2.86  CH4
+  CH4(g)         -121.63   -124.49   -2.86  CH4
   CO2(g)           -1.53     -3.00   -1.47  CO2
   CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-  H2(g)           -36.46    -39.61   -3.15  H2
+  H2(g)           -36.47    -39.62   -3.15  H2
   H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
   H2O(g)           -1.51     -0.00    1.51  H2O
-  O2(g)           -10.26    -13.16   -2.89  O2
-  O[18O](g)       -12.96    -15.86   -2.89  O[18O]
+  O2(g)           -10.25    -13.14   -2.89  O2
+  O[18O](g)       -12.95    -15.84   -2.89  O[18O]
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -38009,13 +37999,13 @@ Calcite                                     1.76e-02
 
      R(18O)              	 1.99519e-03	        -4.9907  permil    
      R(13C)              	 1.11300e-02	        -4.4886  permil    
-     R(14C)              	 1.73756e-13	         14.777  pmc       
+     R(14C)              	 1.73755e-13	         14.777  pmc       
      R(18O) H2O(l)       	 1.99519e-03	        -4.9922  permil    
      R(18O) OH-          	 1.92122e-03	        -41.879  permil    
      R(18O) H3O+         	 2.04133e-03	         18.016  permil    
      R(18O) O2(aq)       	 1.99519e-03	        -4.9922  permil    
      R(13C) CO2(aq)      	 1.10504e-02	        -11.613  permil    
-     R(14C) CO2(aq)      	 1.71276e-13	         14.566  pmc       
+     R(14C) CO2(aq)      	 1.71275e-13	         14.566  pmc       
      R(18O) CO2(aq)      	 2.07916e-03	         36.882  permil    
      R(18O) HCO3-        	 1.99519e-03	        -4.9922  permil    
      R(13C) HCO3-        	 1.11465e-02	        -3.0142  permil    
@@ -38035,12 +38025,12 @@ Calcite                                     1.76e-02
 
 Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
 Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
-Alpha 18O O2(aq)/H2O(l)                           1   -2.2564e-09             0
+Alpha 18O O2(aq)/H2O(l)                           1   -2.2707e-09             0
 Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1   -2.9976e-12             0
+Alpha 18O HCO3-/H2O(l)                            1   -8.8818e-13             0
 Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
 Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1    -1.575e-09             0
+Alpha 18O CO3-2/H2O(l)                            1   -1.7131e-09             0
 Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
 Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
 Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
@@ -38060,14 +38050,14 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.989      Charge balance
-                                       pe  =  11.231      Adjusted to redox equilibrium
+                                       pe  =  11.236      Adjusted to redox equilibrium
                         Activity of water  =   0.998
                  Ionic strength (mol/kgw)  =   7.138e-03
                        Mass of water (kg)  =   9.971e-01
                  Total alkalinity (eq/kg)  =   4.902e-03
                        Total CO2 (mol/kg)  =   5.840e-03
                          Temperature (°C)  =  25.00
-                  Electrical balance (eq)  =   3.129e-13
+                  Electrical balance (eq)  =   3.401e-13
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
                                Iterations  =   3
                                   Total H  = 1.110126e+02
@@ -38082,7 +38072,7 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
    OH-             1.063e-07   9.713e-08    -6.973    -7.013    -0.039     (0)  
    H2O             5.556e+01   9.980e-01     1.745    -0.001     0.000     18.07
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -124.360  -124.359     0.001     (0)  
+   CH4             0.000e+00   0.000e+00  -124.400  -124.399     0.001     (0)  
 C(4)          5.840e-03
    HCO3-           4.704e-03   4.303e-03    -2.328    -2.366    -0.039     (0)  
    CO2             9.958e-04   9.975e-04    -3.002    -3.001     0.001     (0)  
@@ -38111,13 +38101,13 @@ Ca            2.451e-03
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    Ca[13C]O3       6.078e-08   6.088e-08    -7.216    -7.216     0.001     (0)  
    CaCO2[18O]      3.269e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-H(0)          5.161e-40
-   H2              2.580e-40   2.585e-40   -39.588   -39.588     0.001     (0)  
-O(0)          1.246e-13
-   O2              6.205e-14   6.215e-14   -13.207   -13.207     0.001     (0)  
-   O[18O]          2.476e-16   2.480e-16   -15.606   -15.606     0.001     (0)  
+H(0)          5.044e-40
+   H2              2.522e-40   2.526e-40   -39.598   -39.598     0.001     (0)  
+O(0)          1.304e-13
+   O2              6.495e-14   6.506e-14   -13.187   -13.187     0.001     (0)  
+   O[18O]          2.592e-16   2.596e-16   -15.586   -15.586     0.001     (0)  
 [13C](-4)     0.000e+00
-   [13C]H4         0.000e+00   0.000e+00  -126.317  -126.316     0.001     (0)  
+   [13C]H4         0.000e+00   0.000e+00  -126.356  -126.356     0.001     (0)  
 [13C](4)      6.500e-05
    H[13C]O3-       5.243e-05   4.797e-05    -4.280    -4.319    -0.039     (0)  
    [13C]O2         1.100e-05   1.102e-05    -4.958    -4.958     0.001     (0)  
@@ -38137,7 +38127,7 @@ O(0)          1.246e-13
    H[13C]O[18O]2-   2.087e-10   1.909e-10    -9.680    -9.719    -0.039     (0)  
    [13C]O2[18O]-2   1.866e-10   1.307e-10    -9.729    -9.884    -0.155     (0)  
 [14C](-4)     0.000e+00
-   [14C]H4         0.000e+00   0.000e+00  -137.126  -137.126     0.001     (0)  
+   [14C]H4         0.000e+00   0.000e+00  -137.166  -137.165     0.001     (0)  
 [14C](4)      1.015e-15
    H[14C]O3-       8.197e-16   7.499e-16   -15.086   -15.125    -0.039     (0)  
    [14C]O2         1.706e-16   1.708e-16   -15.768   -15.767     0.001     (0)  
@@ -38165,23 +38155,23 @@ O(0)          1.246e-13
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-[18O](0)      2.481e-16
-   O[18O]          2.476e-16   2.480e-16   -15.606   -15.606     0.001     (0)  
-   [18O]2          2.470e-19   2.474e-19   -18.607   -18.607     0.001     (0)  
+[18O](0)      2.597e-16
+   O[18O]          2.592e-16   2.596e-16   -15.586   -15.586     0.001     (0)  
+   [18O]2          2.585e-19   2.590e-19   -18.587   -18.587     0.001     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
   [13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
-  [13C]H4(g)     -123.46   -126.32   -2.86  [13C]H4
+  [13C]H4(g)     -123.50   -126.36   -2.86  [13C]H4
   [13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
   [13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
   [14C][18O]2(g)  -19.66    -21.17   -1.50  [14C][18O]2
-  [14C]H4(g)     -134.27   -137.13   -2.86  [14C]H4
+  [14C]H4(g)     -134.31   -137.17   -2.86  [14C]H4
   [14C]O2(g)      -14.30    -15.77   -1.47  [14C]O2
   [14C]O[18O](g)  -16.68    -18.47   -1.79  [14C]O[18O]
-  [18O]2(g)       -16.32    -18.61   -2.29  [18O]2
+  [18O]2(g)       -16.30    -18.59   -2.29  [18O]2
   C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
   Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
   Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
@@ -38195,14 +38185,14 @@ O(0)          1.246e-13
   CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
   CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
   Calcite          -0.01     -8.49   -8.48  CaCO3
-  CH4(g)         -121.50   -124.36   -2.86  CH4
+  CH4(g)         -121.54   -124.40   -2.86  CH4
   CO2(g)           -1.53     -3.00   -1.47  CO2
   CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-  H2(g)           -36.44    -39.59   -3.15  H2
+  H2(g)           -36.45    -39.60   -3.15  H2
   H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
   H2O(g)           -1.51     -0.00    1.51  H2O
-  O2(g)           -10.31    -13.21   -2.89  O2
-  O[18O](g)       -13.01    -15.91   -2.89  O[18O]
+  O2(g)           -10.29    -13.19   -2.89  O2
+  O[18O](g)       -12.99    -15.89   -2.89  O[18O]
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -38276,7 +38266,7 @@ Calcite                                     1.81e-02
      R(18O) CO2(aq)      	 2.07916e-03	         36.882  permil    
      R(18O) HCO3-        	 1.99519e-03	        -4.9921  permil    
      R(13C) HCO3-        	 1.11472e-02	        -2.9493  permil    
-     R(14C) HCO3-        	 1.70624e-13	          14.51  pmc       
+     R(14C) HCO3-        	 1.70623e-13	          14.51  pmc       
      R(18O) CO3-2        	 1.99519e-03	        -4.9921  permil    
      R(13C) CO3-2        	 1.11312e-02	        -4.3802  permil    
      R(14C) CO3-2        	 1.70134e-13	         14.469  pmc       
@@ -38292,12 +38282,12 @@ Calcite                                     1.81e-02
 
 Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
 Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
-Alpha 18O O2(aq)/H2O(l)                           1   -2.2536e-09             0
+Alpha 18O O2(aq)/H2O(l)                           1   -2.2355e-09             0
 Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1   -4.1078e-12             0
+Alpha 18O HCO3-/H2O(l)                            1   -5.8842e-12             0
 Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
 Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1   -1.7072e-09             0
+Alpha 18O CO3-2/H2O(l)                            1   -1.6407e-09             0
 Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
 Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
 Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
@@ -38317,14 +38307,14 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.989      Charge balance
-                                       pe  =  11.227      Adjusted to redox equilibrium
+                                       pe  =  11.239      Adjusted to redox equilibrium
                         Activity of water  =   0.998
                  Ionic strength (mol/kgw)  =   7.138e-03
                        Mass of water (kg)  =   9.971e-01
                  Total alkalinity (eq/kg)  =   4.902e-03
                        Total CO2 (mol/kg)  =   5.840e-03
                          Temperature (°C)  =  25.00
-                  Electrical balance (eq)  =   3.129e-13
+                  Electrical balance (eq)  =   3.401e-13
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
                                Iterations  =   3
                                   Total H  = 1.110126e+02
@@ -38339,7 +38329,7 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
    OH-             1.063e-07   9.713e-08    -6.973    -7.013    -0.039     (0)  
    H2O             5.556e+01   9.980e-01     1.745    -0.001     0.000     18.07
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -124.331  -124.330     0.001     (0)  
+   CH4             0.000e+00   0.000e+00  -124.420  -124.419     0.001     (0)  
 C(4)          5.840e-03
    HCO3-           4.704e-03   4.303e-03    -2.328    -2.366    -0.039     (0)  
    CO2             9.958e-04   9.975e-04    -3.002    -3.001     0.001     (0)  
@@ -38368,13 +38358,13 @@ Ca            2.451e-03
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    Ca[13C]O3       6.078e-08   6.088e-08    -7.216    -7.215     0.001     (0)  
    CaCO2[18O]      3.269e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-H(0)          5.248e-40
-   H2              2.624e-40   2.628e-40   -39.581   -39.580     0.001     (0)  
-O(0)          1.205e-13
-   O2              6.001e-14   6.011e-14   -13.222   -13.221     0.001     (0)  
-   O[18O]          2.395e-16   2.398e-16   -15.621   -15.620     0.001     (0)  
+H(0)          4.986e-40
+   H2              2.493e-40   2.497e-40   -39.603   -39.603     0.001     (0)  
+O(0)          1.335e-13
+   O2              6.647e-14   6.658e-14   -13.177   -13.177     0.001     (0)  
+   O[18O]          2.652e-16   2.657e-16   -15.576   -15.576     0.001     (0)  
 [13C](-4)     0.000e+00
-   [13C]H4         0.000e+00   0.000e+00  -126.288  -126.287     0.001     (0)  
+   [13C]H4         0.000e+00   0.000e+00  -126.377  -126.376     0.001     (0)  
 [13C](4)      6.500e-05
    H[13C]O3-       5.243e-05   4.797e-05    -4.280    -4.319    -0.039     (0)  
    [13C]O2         1.100e-05   1.102e-05    -4.958    -4.958     0.001     (0)  
@@ -38394,7 +38384,7 @@ O(0)          1.205e-13
    H[13C]O[18O]2-   2.087e-10   1.910e-10    -9.680    -9.719    -0.039     (0)  
    [13C]O2[18O]-2   1.866e-10   1.307e-10    -9.729    -9.884    -0.155     (0)  
 [14C](-4)     0.000e+00
-   [14C]H4         0.000e+00   0.000e+00  -137.107  -137.106     0.001     (0)  
+   [14C]H4         0.000e+00   0.000e+00  -137.195  -137.195     0.001     (0)  
 [14C](4)      9.935e-16
    H[14C]O3-       8.025e-16   7.342e-16   -15.096   -15.134    -0.039     (0)  
    [14C]O2         1.670e-16   1.673e-16   -15.777   -15.777     0.001     (0)  
@@ -38422,23 +38412,23 @@ O(0)          1.205e-13
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-[18O](0)      2.399e-16
-   O[18O]          2.395e-16   2.398e-16   -15.621   -15.620     0.001     (0)  
-   [18O]2          2.389e-19   2.393e-19   -18.622   -18.621     0.001     (0)  
+[18O](0)      2.658e-16
+   O[18O]          2.652e-16   2.657e-16   -15.576   -15.576     0.001     (0)  
+   [18O]2          2.646e-19   2.650e-19   -18.577   -18.577     0.001     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
   [13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
-  [13C]H4(g)     -123.43   -126.29   -2.86  [13C]H4
+  [13C]H4(g)     -123.52   -126.38   -2.86  [13C]H4
   [13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
   [13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
   [14C][18O]2(g)  -19.67    -21.18   -1.50  [14C][18O]2
-  [14C]H4(g)     -134.25   -137.11   -2.86  [14C]H4
+  [14C]H4(g)     -134.33   -137.19   -2.86  [14C]H4
   [14C]O2(g)      -14.31    -15.78   -1.47  [14C]O2
   [14C]O[18O](g)  -16.69    -18.48   -1.79  [14C]O[18O]
-  [18O]2(g)       -16.33    -18.62   -2.29  [18O]2
+  [18O]2(g)       -16.29    -18.58   -2.29  [18O]2
   C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
   Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
   Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
@@ -38452,14 +38442,14 @@ O(0)          1.205e-13
   CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
   CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
   Calcite          -0.01     -8.49   -8.48  CaCO3
-  CH4(g)         -121.47   -124.33   -2.86  CH4
+  CH4(g)         -121.56   -124.42   -2.86  CH4
   CO2(g)           -1.53     -3.00   -1.47  CO2
   CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-  H2(g)           -36.43    -39.58   -3.15  H2
+  H2(g)           -36.45    -39.60   -3.15  H2
   H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
   H2O(g)           -1.51     -0.00    1.51  H2O
-  O2(g)           -10.33    -13.22   -2.89  O2
-  O[18O](g)       -13.03    -15.92   -2.89  O[18O]
+  O2(g)           -10.28    -13.18   -2.89  O2
+  O[18O](g)       -12.98    -15.88   -2.89  O[18O]
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -38539,7 +38529,7 @@ Calcite                                     1.86e-02
      R(14C) CO3-2        	 1.66648e-13	         14.172  pmc       
      R(18O) Calcite      	 2.05263e-03	         23.654  permil    
      R(13C) Calcite      	 1.11700e-02	       -0.91214  permil    
-     R(14C) Calcite      	 1.67791e-13	         14.269  pmc       
+     R(14C) Calcite      	 1.67790e-13	         14.269  pmc       
 
 --------------------------------Isotope Alphas---------------------------------
 
@@ -38549,12 +38539,12 @@ Calcite                                     1.86e-02
 
 Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
 Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
-Alpha 18O O2(aq)/H2O(l)                           1    -2.251e-09             0
+Alpha 18O O2(aq)/H2O(l)                           1   -2.2325e-09             0
 Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1   -6.6613e-13             0
+Alpha 18O HCO3-/H2O(l)                            1    1.1102e-12             0
 Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
 Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1   -1.5861e-09             0
+Alpha 18O CO3-2/H2O(l)                            1   -1.7226e-09             0
 Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
 Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
 Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
@@ -38574,14 +38564,14 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.989      Charge balance
-                                       pe  =  11.215      Adjusted to redox equilibrium
+                                       pe  =  11.234      Adjusted to redox equilibrium
                         Activity of water  =   0.998
                  Ionic strength (mol/kgw)  =   7.138e-03
                        Mass of water (kg)  =   9.971e-01
                  Total alkalinity (eq/kg)  =   4.902e-03
                        Total CO2 (mol/kg)  =   5.840e-03
                          Temperature (°C)  =  25.00
-                  Electrical balance (eq)  =   3.128e-13
+                  Electrical balance (eq)  =   3.401e-13
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
                                Iterations  =   2
                                   Total H  = 1.110126e+02
@@ -38596,7 +38586,7 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
    OH-             1.063e-07   9.713e-08    -6.973    -7.013    -0.039     (0)  
    H2O             5.556e+01   9.980e-01     1.745    -0.001     0.000     18.07
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -124.235  -124.234     0.001     (0)  
+   CH4             0.000e+00   0.000e+00  -124.383  -124.382     0.001     (0)  
 C(4)          5.840e-03
    HCO3-           4.704e-03   4.303e-03    -2.328    -2.366    -0.039     (0)  
    CO2             9.958e-04   9.975e-04    -3.002    -3.001     0.001     (0)  
@@ -38625,13 +38615,13 @@ Ca            2.451e-03
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    Ca[13C]O3       6.079e-08   6.089e-08    -7.216    -7.215     0.001     (0)  
    CaCO2[18O]      3.269e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-H(0)          5.547e-40
-   H2              2.773e-40   2.778e-40   -39.557   -39.556     0.001     (0)  
-O(0)          1.078e-13
-   O2              5.371e-14   5.380e-14   -13.270   -13.269     0.001     (0)  
-   O[18O]          2.143e-16   2.147e-16   -15.669   -15.668     0.001     (0)  
+H(0)          5.093e-40
+   H2              2.546e-40   2.551e-40   -39.594   -39.593     0.001     (0)  
+O(0)          1.279e-13
+   O2              6.371e-14   6.382e-14   -13.196   -13.195     0.001     (0)  
+   O[18O]          2.542e-16   2.547e-16   -15.595   -15.594     0.001     (0)  
 [13C](-4)     0.000e+00
-   [13C]H4         0.000e+00   0.000e+00  -126.191  -126.191     0.001     (0)  
+   [13C]H4         0.000e+00   0.000e+00  -126.340  -126.339     0.001     (0)  
 [13C](4)      6.501e-05
    H[13C]O3-       5.244e-05   4.797e-05    -4.280    -4.319    -0.039     (0)  
    [13C]O2         1.101e-05   1.102e-05    -4.958    -4.958     0.001     (0)  
@@ -38651,7 +38641,7 @@ O(0)          1.078e-13
    H[13C]O[18O]2-   2.087e-10   1.910e-10    -9.680    -9.719    -0.039     (0)  
    [13C]O2[18O]-2   1.866e-10   1.308e-10    -9.729    -9.884    -0.155     (0)  
 [14C](-4)     0.000e+00
-   [14C]H4         0.000e+00   0.000e+00  -137.019  -137.019     0.001     (0)  
+   [14C]H4         0.000e+00   0.000e+00  -137.168  -137.167     0.001     (0)  
 [14C](4)      9.731e-16
    H[14C]O3-       7.861e-16   7.192e-16   -15.105   -15.143    -0.039     (0)  
    [14C]O2         1.636e-16   1.638e-16   -15.786   -15.786     0.001     (0)  
@@ -38679,23 +38669,23 @@ O(0)          1.078e-13
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-[18O](0)      2.148e-16
-   O[18O]          2.143e-16   2.147e-16   -15.669   -15.668     0.001     (0)  
-   [18O]2          2.138e-19   2.142e-19   -18.670   -18.669     0.001     (0)  
+[18O](0)      2.548e-16
+   O[18O]          2.542e-16   2.547e-16   -15.595   -15.594     0.001     (0)  
+   [18O]2          2.536e-19   2.541e-19   -18.596   -18.595     0.001     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
   [13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
-  [13C]H4(g)     -123.33   -126.19   -2.86  [13C]H4
+  [13C]H4(g)     -123.48   -126.34   -2.86  [13C]H4
   [13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
   [13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
   [14C][18O]2(g)  -19.68    -21.19   -1.50  [14C][18O]2
-  [14C]H4(g)     -134.16   -137.02   -2.86  [14C]H4
+  [14C]H4(g)     -134.31   -137.17   -2.86  [14C]H4
   [14C]O2(g)      -14.32    -15.79   -1.47  [14C]O2
   [14C]O[18O](g)  -16.70    -18.49   -1.79  [14C]O[18O]
-  [18O]2(g)       -16.38    -18.67   -2.29  [18O]2
+  [18O]2(g)       -16.30    -18.60   -2.29  [18O]2
   C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
   Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
   Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
@@ -38709,14 +38699,14 @@ O(0)          1.078e-13
   CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
   CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
   Calcite          -0.01     -8.49   -8.48  CaCO3
-  CH4(g)         -121.37   -124.23   -2.86  CH4
+  CH4(g)         -121.52   -124.38   -2.86  CH4
   CO2(g)           -1.53     -3.00   -1.47  CO2
   CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-  H2(g)           -36.41    -39.56   -3.15  H2
+  H2(g)           -36.44    -39.59   -3.15  H2
   H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
   H2O(g)           -1.51     -0.00    1.51  H2O
-  O2(g)           -10.38    -13.27   -2.89  O2
-  O[18O](g)       -13.08    -15.97   -2.89  O[18O]
+  O2(g)           -10.30    -13.20   -2.89  O2
+  O[18O](g)       -13.00    -15.90   -2.89  O[18O]
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -38786,7 +38776,7 @@ Calcite                                     1.91e-02
      R(18O) H3O+         	 2.04133e-03	         18.016  permil    
      R(18O) O2(aq)       	 1.99519e-03	        -4.9918  permil    
      R(13C) CO2(aq)      	 1.10524e-02	        -11.428  permil    
-     R(14C) CO2(aq)      	 1.60960e-13	         13.688  pmc       
+     R(14C) CO2(aq)      	 1.60959e-13	         13.688  pmc       
      R(18O) CO2(aq)      	 2.07916e-03	         36.882  permil    
      R(18O) HCO3-        	 1.99519e-03	        -4.9918  permil    
      R(13C) HCO3-        	 1.11486e-02	        -2.8273  permil    
@@ -38806,12 +38796,12 @@ Calcite                                     1.91e-02
 
 Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
 Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
-Alpha 18O O2(aq)/H2O(l)                           1   -2.2558e-09             0
+Alpha 18O O2(aq)/H2O(l)                           1     -2.27e-09             0
 Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1   -5.6621e-12             0
+Alpha 18O HCO3-/H2O(l)                            1   -3.4417e-12             0
 Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
 Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1   -1.6929e-09             0
+Alpha 18O CO3-2/H2O(l)                            1    -1.557e-09             0
 Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
 Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
 Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
@@ -38831,14 +38821,14 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.989      Charge balance
-                                       pe  =  11.231      Adjusted to redox equilibrium
+                                       pe  =  11.248      Adjusted to redox equilibrium
                         Activity of water  =   0.998
                  Ionic strength (mol/kgw)  =   7.138e-03
                        Mass of water (kg)  =   9.971e-01
                  Total alkalinity (eq/kg)  =   4.902e-03
                        Total CO2 (mol/kg)  =   5.840e-03
                          Temperature (°C)  =  25.00
-                  Electrical balance (eq)  =   3.128e-13
+                  Electrical balance (eq)  =   3.401e-13
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
                                Iterations  =   2
                                   Total H  = 1.110126e+02
@@ -38853,7 +38843,7 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
    OH-             1.063e-07   9.713e-08    -6.973    -7.013    -0.039     (0)  
    H2O             5.556e+01   9.980e-01     1.745    -0.001     0.000     18.07
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -124.363  -124.362     0.001     (0)  
+   CH4             0.000e+00   0.000e+00  -124.492  -124.492     0.001     (0)  
 C(4)          5.840e-03
    HCO3-           4.704e-03   4.303e-03    -2.328    -2.366    -0.039     (0)  
    CO2             9.958e-04   9.975e-04    -3.002    -3.001     0.001     (0)  
@@ -38882,13 +38872,13 @@ Ca            2.451e-03
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    Ca[13C]O3       6.079e-08   6.089e-08    -7.216    -7.215     0.001     (0)  
    CaCO2[18O]      3.269e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-H(0)          5.153e-40
-   H2              2.576e-40   2.581e-40   -39.589   -39.588     0.001     (0)  
-O(0)          1.250e-13
-   O2              6.224e-14   6.234e-14   -13.206   -13.205     0.001     (0)  
-   O[18O]          2.484e-16   2.488e-16   -15.605   -15.604     0.001     (0)  
+H(0)          4.783e-40
+   H2              2.391e-40   2.395e-40   -39.621   -39.621     0.001     (0)  
+O(0)          1.451e-13
+   O2              7.224e-14   7.236e-14   -13.141   -13.140     0.001     (0)  
+   O[18O]          2.883e-16   2.887e-16   -15.540   -15.539     0.001     (0)  
 [13C](-4)     0.000e+00
-   [13C]H4         0.000e+00   0.000e+00  -126.319  -126.319     0.001     (0)  
+   [13C]H4         0.000e+00   0.000e+00  -126.449  -126.448     0.001     (0)  
 [13C](4)      6.501e-05
    H[13C]O3-       5.244e-05   4.797e-05    -4.280    -4.319    -0.039     (0)  
    [13C]O2         1.101e-05   1.102e-05    -4.958    -4.958     0.001     (0)  
@@ -38908,7 +38898,7 @@ O(0)          1.250e-13
    H[13C]O[18O]2-   2.087e-10   1.910e-10    -9.680    -9.719    -0.039     (0)  
    [13C]O2[18O]-2   1.867e-10   1.308e-10    -9.729    -9.884    -0.155     (0)  
 [14C](-4)     0.000e+00
-   [14C]H4         0.000e+00   0.000e+00  -137.156  -137.155     0.001     (0)  
+   [14C]H4         0.000e+00   0.000e+00  -137.286  -137.285     0.001     (0)  
 [14C](4)      9.536e-16
    H[14C]O3-       7.703e-16   7.047e-16   -15.113   -15.152    -0.039     (0)  
    [14C]O2         1.603e-16   1.605e-16   -15.795   -15.794     0.001     (0)  
@@ -38936,23 +38926,23 @@ O(0)          1.250e-13
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-[18O](0)      2.489e-16
-   O[18O]          2.484e-16   2.488e-16   -15.605   -15.604     0.001     (0)  
-   [18O]2          2.478e-19   2.482e-19   -18.606   -18.605     0.001     (0)  
+[18O](0)      2.888e-16
+   O[18O]          2.883e-16   2.887e-16   -15.540   -15.539     0.001     (0)  
+   [18O]2          2.876e-19   2.881e-19   -18.541   -18.541     0.001     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
   [13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
-  [13C]H4(g)     -123.46   -126.32   -2.86  [13C]H4
+  [13C]H4(g)     -123.59   -126.45   -2.86  [13C]H4
   [13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
   [13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
   [14C][18O]2(g)  -19.69    -21.19   -1.50  [14C][18O]2
-  [14C]H4(g)     -134.30   -137.16   -2.86  [14C]H4
+  [14C]H4(g)     -134.42   -137.28   -2.86  [14C]H4
   [14C]O2(g)      -14.33    -15.79   -1.47  [14C]O2
   [14C]O[18O](g)  -16.71    -18.49   -1.79  [14C]O[18O]
-  [18O]2(g)       -16.31    -18.61   -2.29  [18O]2
+  [18O]2(g)       -16.25    -18.54   -2.29  [18O]2
   C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
   Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
   Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
@@ -38966,14 +38956,14 @@ O(0)          1.250e-13
   CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
   CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
   Calcite          -0.01     -8.49   -8.48  CaCO3
-  CH4(g)         -121.50   -124.36   -2.86  CH4
+  CH4(g)         -121.63   -124.49   -2.86  CH4
   CO2(g)           -1.53     -3.00   -1.47  CO2
   CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-  H2(g)           -36.44    -39.59   -3.15  H2
+  H2(g)           -36.47    -39.62   -3.15  H2
   H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
   H2O(g)           -1.51     -0.00    1.51  H2O
-  O2(g)           -10.31    -13.21   -2.89  O2
-  O[18O](g)       -13.01    -15.91   -2.89  O[18O]
+  O2(g)           -10.25    -13.14   -2.89  O2
+  O[18O](g)       -12.95    -15.84   -2.89  O[18O]
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -39043,14 +39033,14 @@ Calcite                                     1.96e-02
      R(18O) H3O+         	 2.04133e-03	         18.016  permil    
      R(18O) O2(aq)       	 1.99519e-03	        -4.9916  permil    
      R(13C) CO2(aq)      	 1.10531e-02	        -11.371  permil    
-     R(14C) CO2(aq)      	 1.57792e-13	         13.419  pmc       
+     R(14C) CO2(aq)      	 1.57791e-13	         13.419  pmc       
      R(18O) CO2(aq)      	 2.07916e-03	         36.882  permil    
      R(18O) HCO3-        	 1.99519e-03	        -4.9916  permil    
      R(13C) HCO3-        	 1.11492e-02	        -2.7699  permil    
      R(14C) HCO3-        	 1.60549e-13	         13.653  pmc       
      R(18O) CO3-2        	 1.99519e-03	        -4.9916  permil    
      R(13C) CO3-2        	 1.11332e-02	        -4.2011  permil    
-     R(14C) CO3-2        	 1.60089e-13	         13.614  pmc       
+     R(14C) CO3-2        	 1.60088e-13	         13.614  pmc       
      R(18O) Calcite      	 2.05263e-03	         23.655  permil    
      R(13C) Calcite      	 1.11713e-02	       -0.79477  permil    
      R(14C) Calcite      	 1.61186e-13	         13.708  pmc       
@@ -39063,12 +39053,12 @@ Calcite                                     1.96e-02
 
 Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
 Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
-Alpha 18O O2(aq)/H2O(l)                           1   -2.2691e-09             0
+Alpha 18O O2(aq)/H2O(l)                           1    -2.218e-09             0
 Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1   -2.9976e-12             0
+Alpha 18O HCO3-/H2O(l)                            1    -4.774e-12             0
 Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
 Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1   -1.6972e-09             0
+Alpha 18O CO3-2/H2O(l)                            1   -1.6995e-09             0
 Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
 Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
 Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
@@ -39088,14 +39078,14 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.989      Charge balance
-                                       pe  =  11.214      Adjusted to redox equilibrium
+                                       pe  =  11.233      Adjusted to redox equilibrium
                         Activity of water  =   0.998
                  Ionic strength (mol/kgw)  =   7.138e-03
                        Mass of water (kg)  =   9.971e-01
                  Total alkalinity (eq/kg)  =   4.902e-03
                        Total CO2 (mol/kg)  =   5.840e-03
                          Temperature (°C)  =  25.00
-                  Electrical balance (eq)  =   3.128e-13
+                  Electrical balance (eq)  =   3.400e-13
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
                                Iterations  =   2
                                   Total H  = 1.110126e+02
@@ -39110,7 +39100,7 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
    OH-             1.063e-07   9.713e-08    -6.973    -7.013    -0.039     (0)  
    H2O             5.556e+01   9.980e-01     1.745    -0.001     0.000     18.07
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -124.225  -124.224     0.001     (0)  
+   CH4             0.000e+00   0.000e+00  -124.375  -124.374     0.001     (0)  
 C(4)          5.840e-03
    HCO3-           4.704e-03   4.303e-03    -2.328    -2.366    -0.039     (0)  
    CO2             9.958e-04   9.975e-04    -3.002    -3.001     0.001     (0)  
@@ -39139,13 +39129,13 @@ Ca            2.451e-03
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    Ca[13C]O3       6.079e-08   6.089e-08    -7.216    -7.215     0.001     (0)  
    CaCO2[18O]      3.269e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-H(0)          5.579e-40
-   H2              2.790e-40   2.794e-40   -39.554   -39.554     0.001     (0)  
-O(0)          1.066e-13
-   O2              5.309e-14   5.318e-14   -13.275   -13.274     0.001     (0)  
-   O[18O]          2.118e-16   2.122e-16   -15.674   -15.673     0.001     (0)  
+H(0)          5.117e-40
+   H2              2.558e-40   2.563e-40   -39.592   -39.591     0.001     (0)  
+O(0)          1.267e-13
+   O2              6.312e-14   6.322e-14   -13.200   -13.199     0.001     (0)  
+   O[18O]          2.519e-16   2.523e-16   -15.599   -15.598     0.001     (0)  
 [13C](-4)     0.000e+00
-   [13C]H4         0.000e+00   0.000e+00  -126.181  -126.181     0.001     (0)  
+   [13C]H4         0.000e+00   0.000e+00  -126.332  -126.331     0.001     (0)  
 [13C](4)      6.501e-05
    H[13C]O3-       5.244e-05   4.798e-05    -4.280    -4.319    -0.039     (0)  
    [13C]O2         1.101e-05   1.102e-05    -4.958    -4.958     0.001     (0)  
@@ -39165,7 +39155,7 @@ O(0)          1.066e-13
    H[13C]O[18O]2-   2.088e-10   1.910e-10    -9.680    -9.719    -0.039     (0)  
    [13C]O2[18O]-2   1.867e-10   1.308e-10    -9.729    -9.883    -0.155     (0)  
 [14C](-4)     0.000e+00
-   [14C]H4         0.000e+00   0.000e+00  -137.027  -137.026     0.001     (0)  
+   [14C]H4         0.000e+00   0.000e+00  -137.177  -137.176     0.001     (0)  
 [14C](4)      9.348e-16
    H[14C]O3-       7.552e-16   6.909e-16   -15.122   -15.161    -0.039     (0)  
    [14C]O2         1.571e-16   1.574e-16   -15.804   -15.803     0.001     (0)  
@@ -39179,7 +39169,7 @@ O(0)          1.066e-13
    CaH[14C]O2[18O]+   3.182e-20   2.919e-20   -19.497   -19.535    -0.037     (0)  
    CaH[14C][18O]O2+   3.182e-20   2.919e-20   -19.497   -19.535    -0.037     (0)  
    CaH[14C]O[18O]O+   3.182e-20   2.919e-20   -19.497   -19.535    -0.037     (0)  
-   Ca[14C]O2[18O]   5.233e-21   5.241e-21   -20.281   -20.281     0.001     (0)  
+   Ca[14C]O2[18O]   5.232e-21   5.241e-21   -20.281   -20.281     0.001     (0)  
    H[14C]O[18O]2-   3.006e-21   2.750e-21   -20.522   -20.561    -0.039     (0)  
    H[14C][18O]2O-   3.006e-21   2.750e-21   -20.522   -20.561    -0.039     (0)  
    H[14C][18O]O[18O]-   3.006e-21   2.750e-21   -20.522   -20.561    -0.039     (0)  
@@ -39193,23 +39183,23 @@ O(0)          1.066e-13
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-[18O](0)      2.123e-16
-   O[18O]          2.118e-16   2.122e-16   -15.674   -15.673     0.001     (0)  
-   [18O]2          2.113e-19   2.117e-19   -18.675   -18.674     0.001     (0)  
+[18O](0)      2.524e-16
+   O[18O]          2.519e-16   2.523e-16   -15.599   -15.598     0.001     (0)  
+   [18O]2          2.513e-19   2.517e-19   -18.600   -18.599     0.001     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
   [13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
-  [13C]H4(g)     -123.32   -126.18   -2.86  [13C]H4
+  [13C]H4(g)     -123.47   -126.33   -2.86  [13C]H4
   [13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
   [13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
   [14C][18O]2(g)  -19.70    -21.20   -1.50  [14C][18O]2
-  [14C]H4(g)     -134.17   -137.03   -2.86  [14C]H4
+  [14C]H4(g)     -134.32   -137.18   -2.86  [14C]H4
   [14C]O2(g)      -14.33    -15.80   -1.47  [14C]O2
   [14C]O[18O](g)  -16.72    -18.50   -1.79  [14C]O[18O]
-  [18O]2(g)       -16.38    -18.67   -2.29  [18O]2
+  [18O]2(g)       -16.31    -18.60   -2.29  [18O]2
   C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
   Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
   Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
@@ -39223,14 +39213,14 @@ O(0)          1.066e-13
   CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
   CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
   Calcite          -0.01     -8.49   -8.48  CaCO3
-  CH4(g)         -121.36   -124.22   -2.86  CH4
+  CH4(g)         -121.51   -124.37   -2.86  CH4
   CO2(g)           -1.53     -3.00   -1.47  CO2
   CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-  H2(g)           -36.40    -39.55   -3.15  H2
+  H2(g)           -36.44    -39.59   -3.15  H2
   H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
   H2O(g)           -1.51     -0.00    1.51  H2O
-  O2(g)           -10.38    -13.27   -2.89  O2
-  O[18O](g)       -13.08    -15.97   -2.89  O[18O]
+  O2(g)           -10.31    -13.20   -2.89  O2
+  O[18O](g)       -13.01    -15.90   -2.89  O[18O]
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -39294,7 +39284,7 @@ Calcite                                     2.01e-02
 
      R(18O)              	 1.99519e-03	          -4.99  permil    
      R(13C)              	 1.11334e-02	        -4.1896  permil    
-     R(14C)              	 1.56987e-13	          13.35  pmc       
+     R(14C)              	 1.56986e-13	          13.35  pmc       
      R(18O) H2O(l)       	 1.99519e-03	        -4.9915  permil    
      R(18O) OH-          	 1.92122e-03	        -41.879  permil    
      R(18O) H3O+         	 2.04133e-03	         18.016  permil    
@@ -39307,10 +39297,10 @@ Calcite                                     2.01e-02
      R(14C) HCO3-        	 1.57450e-13	          13.39  pmc       
      R(18O) CO3-2        	 1.99519e-03	        -4.9915  permil    
      R(13C) CO3-2        	 1.11338e-02	         -4.146  permil    
-     R(14C) CO3-2        	 1.56999e-13	         13.351  pmc       
+     R(14C) CO3-2        	 1.56998e-13	         13.351  pmc       
      R(18O) Calcite      	 2.05263e-03	         23.655  permil    
      R(13C) Calcite      	 1.11719e-02	       -0.73948  permil    
-     R(14C) Calcite      	 1.58075e-13	         13.443  pmc       
+     R(14C) Calcite      	 1.58074e-13	         13.443  pmc       
 
 --------------------------------Isotope Alphas---------------------------------
 
@@ -39320,12 +39310,12 @@ Calcite                                     2.01e-02
 
 Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
 Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
-Alpha 18O O2(aq)/H2O(l)                           1   -2.2593e-09             0
+Alpha 18O O2(aq)/H2O(l)                           1   -2.2734e-09             0
 Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1    -4.774e-12             0
+Alpha 18O HCO3-/H2O(l)                            1   -2.9976e-12             0
 Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
 Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1   -1.6922e-09             0
+Alpha 18O CO3-2/H2O(l)                            1   -1.6933e-09             0
 Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
 Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
 Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
@@ -39345,14 +39335,14 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.989      Charge balance
-                                       pe  =  11.163      Adjusted to redox equilibrium
+                                       pe  =  11.208      Adjusted to redox equilibrium
                         Activity of water  =   0.998
                  Ionic strength (mol/kgw)  =   7.138e-03
                        Mass of water (kg)  =   9.971e-01
                  Total alkalinity (eq/kg)  =   4.902e-03
                        Total CO2 (mol/kg)  =   5.840e-03
                          Temperature (°C)  =  25.00
-                  Electrical balance (eq)  =   3.127e-13
+                  Electrical balance (eq)  =   3.400e-13
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
                                Iterations  =   2
                                   Total H  = 1.110126e+02
@@ -39367,7 +39357,7 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
    OH-             1.063e-07   9.713e-08    -6.973    -7.013    -0.039     (0)  
    H2O             5.556e+01   9.980e-01     1.745    -0.001     0.000     18.07
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -123.813  -123.812     0.001     (0)  
+   CH4             0.000e+00   0.000e+00  -124.174  -124.174     0.001     (0)  
 C(4)          5.840e-03
    HCO3-           4.704e-03   4.303e-03    -2.328    -2.366    -0.039     (0)  
    CO2             9.958e-04   9.975e-04    -3.002    -3.001     0.001     (0)  
@@ -39396,13 +39386,13 @@ Ca            2.451e-03
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    Ca[13C]O3       6.080e-08   6.090e-08    -7.216    -7.215     0.001     (0)  
    CaCO2[18O]      3.269e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-H(0)          7.071e-40
-   H2              3.535e-40   3.541e-40   -39.452   -39.451     0.001     (0)  
-O(0)          6.637e-14
-   O2              3.305e-14   3.311e-14   -13.481   -13.480     0.001     (0)  
-   O[18O]          1.319e-16   1.321e-16   -15.880   -15.879     0.001     (0)  
+H(0)          5.744e-40
+   H2              2.872e-40   2.877e-40   -39.542   -39.541     0.001     (0)  
+O(0)          1.006e-13
+   O2              5.009e-14   5.018e-14   -13.300   -13.299     0.001     (0)  
+   O[18O]          1.999e-16   2.002e-16   -15.699   -15.698     0.001     (0)  
 [13C](-4)     0.000e+00
-   [13C]H4         0.000e+00   0.000e+00  -125.770  -125.769     0.001     (0)  
+   [13C]H4         0.000e+00   0.000e+00  -126.131  -126.130     0.001     (0)  
 [13C](4)      6.502e-05
    H[13C]O3-       5.244e-05   4.798e-05    -4.280    -4.319    -0.039     (0)  
    [13C]O2         1.101e-05   1.103e-05    -4.958    -4.958     0.001     (0)  
@@ -39422,7 +39412,7 @@ O(0)          6.637e-14
    H[13C]O[18O]2-   2.088e-10   1.910e-10    -9.680    -9.719    -0.039     (0)  
    [13C]O2[18O]-2   1.867e-10   1.308e-10    -9.729    -9.883    -0.155     (0)  
 [14C](-4)     0.000e+00
-   [14C]H4         0.000e+00   0.000e+00  -136.624  -136.623     0.001     (0)  
+   [14C]H4         0.000e+00   0.000e+00  -136.985  -136.984     0.001     (0)  
 [14C](4)      9.168e-16
    H[14C]O3-       7.406e-16   6.775e-16   -15.130   -15.169    -0.039     (0)  
    [14C]O2         1.541e-16   1.544e-16   -15.812   -15.811     0.001     (0)  
@@ -39450,23 +39440,23 @@ O(0)          6.637e-14
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-[18O](0)      1.322e-16
-   O[18O]          1.319e-16   1.321e-16   -15.880   -15.879     0.001     (0)  
-   [18O]2          1.316e-19   1.318e-19   -18.881   -18.880     0.001     (0)  
+[18O](0)      2.003e-16
+   O[18O]          1.999e-16   2.002e-16   -15.699   -15.698     0.001     (0)  
+   [18O]2          1.994e-19   1.997e-19   -18.700   -18.700     0.001     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
   [13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
-  [13C]H4(g)     -122.91   -125.77   -2.86  [13C]H4
+  [13C]H4(g)     -123.27   -126.13   -2.86  [13C]H4
   [13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
   [13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
   [14C][18O]2(g)  -19.71    -21.21   -1.50  [14C][18O]2
-  [14C]H4(g)     -133.76   -136.62   -2.86  [14C]H4
+  [14C]H4(g)     -134.12   -136.98   -2.86  [14C]H4
   [14C]O2(g)      -14.34    -15.81   -1.47  [14C]O2
   [14C]O[18O](g)  -16.72    -18.51   -1.79  [14C]O[18O]
-  [18O]2(g)       -16.59    -18.88   -2.29  [18O]2
+  [18O]2(g)       -16.41    -18.70   -2.29  [18O]2
   C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
   Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
   Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
@@ -39480,14 +39470,14 @@ O(0)          6.637e-14
   CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
   CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
   Calcite          -0.01     -8.49   -8.48  CaCO3
-  CH4(g)         -120.95   -123.81   -2.86  CH4
+  CH4(g)         -121.31   -124.17   -2.86  CH4
   CO2(g)           -1.53     -3.00   -1.47  CO2
   CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-  H2(g)           -36.30    -39.45   -3.15  H2
+  H2(g)           -36.39    -39.54   -3.15  H2
   H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
   H2O(g)           -1.51     -0.00    1.51  H2O
-  O2(g)           -10.59    -13.48   -2.89  O2
-  O[18O](g)       -13.29    -16.18   -2.89  O[18O]
+  O2(g)           -10.41    -13.30   -2.89  O2
+  O[18O](g)       -13.11    -16.00   -2.89  O[18O]
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -39557,14 +39547,14 @@ Calcite                                     2.06e-02
      R(18O) H3O+         	 2.04133e-03	         18.017  permil    
      R(18O) O2(aq)       	 1.99519e-03	        -4.9914  permil    
      R(13C) CO2(aq)      	 1.10543e-02	        -11.264  permil    
-     R(14C) CO2(aq)      	 1.51816e-13	         12.911  pmc       
+     R(14C) CO2(aq)      	 1.51815e-13	         12.911  pmc       
      R(18O) CO2(aq)      	 2.07916e-03	         36.883  permil    
      R(18O) HCO3-        	 1.99519e-03	        -4.9914  permil    
      R(13C) HCO3-        	 1.11504e-02	        -2.6617  permil    
      R(14C) HCO3-        	 1.54469e-13	         13.136  pmc       
      R(18O) CO3-2        	 1.99519e-03	        -4.9914  permil    
      R(13C) CO3-2        	 1.11344e-02	        -4.0929  permil    
-     R(14C) CO3-2        	 1.54026e-13	         13.099  pmc       
+     R(14C) CO3-2        	 1.54025e-13	         13.099  pmc       
      R(18O) Calcite      	 2.05263e-03	         23.655  permil    
      R(13C) Calcite      	 1.11725e-02	       -0.68629  permil    
      R(14C) Calcite      	 1.55081e-13	         13.188  pmc       
@@ -39577,12 +39567,12 @@ Calcite                                     2.06e-02
 
 Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
 Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
-Alpha 18O O2(aq)/H2O(l)                           1   -2.2267e-09             0
+Alpha 18O O2(aq)/H2O(l)                           1   -2.2403e-09             0
 Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1   -1.1102e-12             0
+Alpha 18O HCO3-/H2O(l)                            1   -1.9984e-12             0
 Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
 Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1   -1.5661e-09             0
+Alpha 18O CO3-2/H2O(l)                            1   -1.7006e-09             0
 Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
 Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
 Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
@@ -39602,14 +39592,14 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.989      Charge balance
-                                       pe  =  11.140      Adjusted to redox equilibrium
+                                       pe  =  11.193      Adjusted to redox equilibrium
                         Activity of water  =   0.998
                  Ionic strength (mol/kgw)  =   7.138e-03
                        Mass of water (kg)  =   9.971e-01
                  Total alkalinity (eq/kg)  =   4.902e-03
                        Total CO2 (mol/kg)  =   5.840e-03
                          Temperature (°C)  =  25.00
-                  Electrical balance (eq)  =   3.127e-13
+                  Electrical balance (eq)  =   3.399e-13
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
                                Iterations  =   2
                                   Total H  = 1.110126e+02
@@ -39624,7 +39614,7 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
    OH-             1.063e-07   9.713e-08    -6.973    -7.013    -0.039     (0)  
    H2O             5.556e+01   9.980e-01     1.745    -0.001     0.000     18.07
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -123.629  -123.628     0.001     (0)  
+   CH4             0.000e+00   0.000e+00  -124.059  -124.058     0.001     (0)  
 C(4)          5.840e-03
    HCO3-           4.704e-03   4.303e-03    -2.328    -2.366    -0.039     (0)  
    CO2             9.958e-04   9.975e-04    -3.002    -3.001     0.001     (0)  
@@ -39653,13 +39643,13 @@ Ca            2.451e-03
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    Ca[13C]O3       6.080e-08   6.090e-08    -7.216    -7.215     0.001     (0)  
    CaCO2[18O]      3.269e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-H(0)          7.864e-40
-   H2              3.932e-40   3.938e-40   -39.405   -39.405     0.001     (0)  
-O(0)          5.366e-14
-   O2              2.672e-14   2.677e-14   -13.573   -13.572     0.001     (0)  
-   O[18O]          1.066e-16   1.068e-16   -15.972   -15.971     0.001     (0)  
+H(0)          6.137e-40
+   H2              3.069e-40   3.074e-40   -39.513   -39.512     0.001     (0)  
+O(0)          8.810e-14
+   O2              4.387e-14   4.395e-14   -13.358   -13.357     0.001     (0)  
+   O[18O]          1.751e-16   1.754e-16   -15.757   -15.756     0.001     (0)  
 [13C](-4)     0.000e+00
-   [13C]H4         0.000e+00   0.000e+00  -125.585  -125.584     0.001     (0)  
+   [13C]H4         0.000e+00   0.000e+00  -126.016  -126.015     0.001     (0)  
 [13C](4)      6.502e-05
    H[13C]O3-       5.245e-05   4.798e-05    -4.280    -4.319    -0.039     (0)  
    [13C]O2         1.101e-05   1.103e-05    -4.958    -4.958     0.001     (0)  
@@ -39679,7 +39669,7 @@ O(0)          5.366e-14
    H[13C]O[18O]2-   2.088e-10   1.910e-10    -9.680    -9.719    -0.039     (0)  
    [13C]O2[18O]-2   1.867e-10   1.308e-10    -9.729    -9.883    -0.155     (0)  
 [14C](-4)     0.000e+00
-   [14C]H4         0.000e+00   0.000e+00  -136.447  -136.447     0.001     (0)  
+   [14C]H4         0.000e+00   0.000e+00  -136.878  -136.877     0.001     (0)  
 [14C](4)      8.994e-16
    H[14C]O3-       7.266e-16   6.647e-16   -15.139   -15.177    -0.039     (0)  
    [14C]O2         1.512e-16   1.514e-16   -15.821   -15.820     0.001     (0)  
@@ -39707,23 +39697,23 @@ O(0)          5.366e-14
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-[18O](0)      1.069e-16
-   O[18O]          1.066e-16   1.068e-16   -15.972   -15.971     0.001     (0)  
-   [18O]2          1.064e-19   1.066e-19   -18.973   -18.972     0.001     (0)  
+[18O](0)      1.754e-16
+   O[18O]          1.751e-16   1.754e-16   -15.757   -15.756     0.001     (0)  
+   [18O]2          1.747e-19   1.749e-19   -18.758   -18.757     0.001     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
   [13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
-  [13C]H4(g)     -122.72   -125.58   -2.86  [13C]H4
+  [13C]H4(g)     -123.15   -126.01   -2.86  [13C]H4
   [13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
   [13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
   [14C][18O]2(g)  -19.72    -21.22   -1.50  [14C][18O]2
-  [14C]H4(g)     -133.59   -136.45   -2.86  [14C]H4
+  [14C]H4(g)     -134.02   -136.88   -2.86  [14C]H4
   [14C]O2(g)      -14.35    -15.82   -1.47  [14C]O2
   [14C]O[18O](g)  -16.73    -18.52   -1.79  [14C]O[18O]
-  [18O]2(g)       -16.68    -18.97   -2.29  [18O]2
+  [18O]2(g)       -16.47    -18.76   -2.29  [18O]2
   C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
   Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
   Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
@@ -39737,14 +39727,14 @@ O(0)          5.366e-14
   CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
   CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
   Calcite          -0.01     -8.49   -8.48  CaCO3
-  CH4(g)         -120.77   -123.63   -2.86  CH4
+  CH4(g)         -121.20   -124.06   -2.86  CH4
   CO2(g)           -1.53     -3.00   -1.47  CO2
   CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-  H2(g)           -36.25    -39.40   -3.15  H2
+  H2(g)           -36.36    -39.51   -3.15  H2
   H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
   H2O(g)           -1.51     -0.00    1.51  H2O
-  O2(g)           -10.68    -13.57   -2.89  O2
-  O[18O](g)       -13.38    -16.27   -2.89  O[18O]
+  O2(g)           -10.46    -13.36   -2.89  O2
+  O[18O](g)       -13.16    -16.06   -2.89  O[18O]
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -39834,12 +39824,12 @@ Calcite                                     2.11e-02
 
 Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
 Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
-Alpha 18O O2(aq)/H2O(l)                           1   -2.2358e-09             0
+Alpha 18O O2(aq)/H2O(l)                           1   -2.2508e-09             0
 Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1   -6.3283e-12             0
+Alpha 18O HCO3-/H2O(l)                            1    -5.218e-12             0
 Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
 Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1    -1.625e-09             0
+Alpha 18O CO3-2/H2O(l)                            1   -1.6271e-09             0
 Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
 Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
 Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
@@ -39859,14 +39849,14 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.989      Charge balance
-                                       pe  =  11.131      Adjusted to redox equilibrium
+                                       pe  =  11.156      Adjusted to redox equilibrium
                         Activity of water  =   0.998
                  Ionic strength (mol/kgw)  =   7.138e-03
                        Mass of water (kg)  =   9.971e-01
                  Total alkalinity (eq/kg)  =   4.902e-03
                        Total CO2 (mol/kg)  =   5.840e-03
                          Temperature (°C)  =  25.00
-                  Electrical balance (eq)  =   3.127e-13
+                  Electrical balance (eq)  =   3.399e-13
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
                                Iterations  =   2
                                   Total H  = 1.110126e+02
@@ -39881,7 +39871,7 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
    OH-             1.063e-07   9.713e-08    -6.973    -7.013    -0.039     (0)  
    H2O             5.556e+01   9.980e-01     1.745    -0.001     0.000     18.07
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -123.559  -123.559     0.001     (0)  
+   CH4             0.000e+00   0.000e+00  -123.763  -123.763     0.001     (0)  
 C(4)          5.840e-03
    HCO3-           4.704e-03   4.303e-03    -2.328    -2.366    -0.039     (0)  
    CO2             9.958e-04   9.975e-04    -3.002    -3.001     0.001     (0)  
@@ -39910,13 +39900,13 @@ Ca            2.451e-03
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    Ca[13C]O3       6.080e-08   6.090e-08    -7.216    -7.215     0.001     (0)  
    CaCO2[18O]      3.269e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-H(0)          8.183e-40
-   H2              4.092e-40   4.098e-40   -39.388   -39.387     0.001     (0)  
-O(0)          4.955e-14
-   O2              2.468e-14   2.472e-14   -13.608   -13.607     0.001     (0)  
-   O[18O]          9.847e-17   9.863e-17   -16.007   -16.006     0.001     (0)  
+H(0)          7.277e-40
+   H2              3.639e-40   3.645e-40   -39.439   -39.438     0.001     (0)  
+O(0)          6.266e-14
+   O2              3.121e-14   3.126e-14   -13.506   -13.505     0.001     (0)  
+   O[18O]          1.245e-16   1.247e-16   -15.905   -15.904     0.001     (0)  
 [13C](-4)     0.000e+00
-   [13C]H4         0.000e+00   0.000e+00  -125.516  -125.515     0.001     (0)  
+   [13C]H4         0.000e+00   0.000e+00  -125.720  -125.719     0.001     (0)  
 [13C](4)      6.503e-05
    H[13C]O3-       5.245e-05   4.798e-05    -4.280    -4.319    -0.039     (0)  
    [13C]O2         1.101e-05   1.103e-05    -4.958    -4.958     0.001     (0)  
@@ -39936,7 +39926,7 @@ O(0)          4.955e-14
    H[13C]O[18O]2-   2.088e-10   1.910e-10    -9.680    -9.719    -0.039     (0)  
    [13C]O2[18O]-2   1.867e-10   1.308e-10    -9.729    -9.883    -0.155     (0)  
 [14C](-4)     0.000e+00
-   [14C]H4         0.000e+00   0.000e+00  -136.386  -136.385     0.001     (0)  
+   [14C]H4         0.000e+00   0.000e+00  -136.590  -136.589     0.001     (0)  
 [14C](4)      8.827e-16
    H[14C]O3-       7.130e-16   6.523e-16   -15.147   -15.186    -0.039     (0)  
    [14C]O2         1.484e-16   1.486e-16   -15.829   -15.828     0.001     (0)  
@@ -39964,23 +39954,23 @@ O(0)          4.955e-14
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-[18O](0)      9.867e-17
-   O[18O]          9.847e-17   9.863e-17   -16.007   -16.006     0.001     (0)  
-   [18O]2          9.824e-20   9.840e-20   -19.008   -19.007     0.001     (0)  
+[18O](0)      1.248e-16
+   O[18O]          1.245e-16   1.247e-16   -15.905   -15.904     0.001     (0)  
+   [18O]2          1.242e-19   1.244e-19   -18.906   -18.905     0.001     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
   [13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
-  [13C]H4(g)     -122.66   -125.52   -2.86  [13C]H4
+  [13C]H4(g)     -122.86   -125.72   -2.86  [13C]H4
   [13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
   [13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
   [14C][18O]2(g)  -19.72    -21.23   -1.50  [14C][18O]2
-  [14C]H4(g)     -133.53   -136.39   -2.86  [14C]H4
+  [14C]H4(g)     -133.73   -136.59   -2.86  [14C]H4
   [14C]O2(g)      -14.36    -15.83   -1.47  [14C]O2
   [14C]O[18O](g)  -16.74    -18.53   -1.79  [14C]O[18O]
-  [18O]2(g)       -16.72    -19.01   -2.29  [18O]2
+  [18O]2(g)       -16.61    -18.91   -2.29  [18O]2
   C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
   Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
   Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
@@ -39994,14 +39984,14 @@ O(0)          4.955e-14
   CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
   CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
   Calcite          -0.01     -8.49   -8.48  CaCO3
-  CH4(g)         -120.70   -123.56   -2.86  CH4
+  CH4(g)         -120.90   -123.76   -2.86  CH4
   CO2(g)           -1.53     -3.00   -1.47  CO2
   CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-  H2(g)           -36.24    -39.39   -3.15  H2
+  H2(g)           -36.29    -39.44   -3.15  H2
   H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
   H2O(g)           -1.51     -0.00    1.51  H2O
-  O2(g)           -10.71    -13.61   -2.89  O2
-  O[18O](g)       -13.41    -16.31   -2.89  O[18O]
+  O2(g)           -10.61    -13.51   -2.89  O2
+  O[18O](g)       -13.31    -16.21   -2.89  O[18O]
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -40091,12 +40081,12 @@ Calcite                                     2.16e-02
 
 Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
 Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
-Alpha 18O O2(aq)/H2O(l)                           1   -2.2902e-09             0
+Alpha 18O O2(aq)/H2O(l)                           1   -2.2723e-09             0
 Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1   -7.6605e-12             0
+Alpha 18O HCO3-/H2O(l)                            1   -5.6621e-12             0
 Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
 Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1   -1.7165e-09             0
+Alpha 18O CO3-2/H2O(l)                            1   -1.7859e-09             0
 Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
 Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
 Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
@@ -40116,14 +40106,14 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.989      Charge balance
-                                       pe  =  11.091      Adjusted to redox equilibrium
+                                       pe  =  11.109      Adjusted to redox equilibrium
                         Activity of water  =   0.998
                  Ionic strength (mol/kgw)  =   7.138e-03
                        Mass of water (kg)  =   9.971e-01
                  Total alkalinity (eq/kg)  =   4.902e-03
                        Total CO2 (mol/kg)  =   5.840e-03
                          Temperature (°C)  =  25.00
-                  Electrical balance (eq)  =   3.126e-13
+                  Electrical balance (eq)  =   3.399e-13
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
                                Iterations  =   2
                                   Total H  = 1.110126e+02
@@ -40138,7 +40128,7 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
    OH-             1.063e-07   9.713e-08    -6.973    -7.013    -0.039     (0)  
    H2O             5.556e+01   9.980e-01     1.745    -0.001     0.000     18.07
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -123.244  -123.243     0.001     (0)  
+   CH4             0.000e+00   0.000e+00  -123.386  -123.385     0.001     (0)  
 C(4)          5.840e-03
    HCO3-           4.704e-03   4.303e-03    -2.328    -2.366    -0.039     (0)  
    CO2             9.958e-04   9.975e-04    -3.002    -3.001     0.001     (0)  
@@ -40167,13 +40157,13 @@ Ca            2.451e-03
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    Ca[13C]O3       6.081e-08   6.091e-08    -7.216    -7.215     0.001     (0)  
    CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-H(0)          9.814e-40
-   H2              4.907e-40   4.915e-40   -39.309   -39.308     0.001     (0)  
-O(0)          3.445e-14
-   O2              1.716e-14   1.719e-14   -13.766   -13.765     0.001     (0)  
-   O[18O]          6.846e-17   6.858e-17   -16.165   -16.164     0.001     (0)  
+H(0)          9.044e-40
+   H2              4.522e-40   4.529e-40   -39.345   -39.344     0.001     (0)  
+O(0)          4.057e-14
+   O2              2.020e-14   2.024e-14   -13.695   -13.694     0.001     (0)  
+   O[18O]          8.062e-17   8.076e-17   -16.094   -16.093     0.001     (0)  
 [13C](-4)     0.000e+00
-   [13C]H4         0.000e+00   0.000e+00  -125.200  -125.199     0.001     (0)  
+   [13C]H4         0.000e+00   0.000e+00  -125.342  -125.341     0.001     (0)  
 [13C](4)      6.503e-05
    H[13C]O3-       5.245e-05   4.799e-05    -4.280    -4.319    -0.039     (0)  
    [13C]O2         1.101e-05   1.103e-05    -4.958    -4.958     0.001     (0)  
@@ -40193,7 +40183,7 @@ O(0)          3.445e-14
    H[13C]O[18O]2-   2.088e-10   1.910e-10    -9.680    -9.719    -0.039     (0)  
    [13C]O2[18O]-2   1.867e-10   1.308e-10    -9.729    -9.883    -0.155     (0)  
 [14C](-4)     0.000e+00
-   [14C]H4         0.000e+00   0.000e+00  -136.078  -136.078     0.001     (0)  
+   [14C]H4         0.000e+00   0.000e+00  -136.220  -136.220     0.001     (0)  
 [14C](4)      8.666e-16
    H[14C]O3-       7.000e-16   6.404e-16   -15.155   -15.194    -0.039     (0)  
    [14C]O2         1.457e-16   1.459e-16   -15.837   -15.836     0.001     (0)  
@@ -40221,23 +40211,23 @@ O(0)          3.445e-14
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-[18O](0)      6.860e-17
-   O[18O]          6.846e-17   6.858e-17   -16.165   -16.164     0.001     (0)  
-   [18O]2          6.830e-20   6.841e-20   -19.166   -19.165     0.001     (0)  
+[18O](0)      8.079e-17
+   O[18O]          8.062e-17   8.076e-17   -16.094   -16.093     0.001     (0)  
+   [18O]2          8.043e-20   8.056e-20   -19.095   -19.094     0.001     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
   [13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
-  [13C]H4(g)     -122.34   -125.20   -2.86  [13C]H4
+  [13C]H4(g)     -122.48   -125.34   -2.86  [13C]H4
   [13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
   [13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
   [14C][18O]2(g)  -19.73    -21.24   -1.50  [14C][18O]2
-  [14C]H4(g)     -133.22   -136.08   -2.86  [14C]H4
+  [14C]H4(g)     -133.36   -136.22   -2.86  [14C]H4
   [14C]O2(g)      -14.37    -15.84   -1.47  [14C]O2
   [14C]O[18O](g)  -16.75    -18.54   -1.79  [14C]O[18O]
-  [18O]2(g)       -16.87    -19.16   -2.29  [18O]2
+  [18O]2(g)       -16.80    -19.09   -2.29  [18O]2
   C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
   Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
   Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
@@ -40251,14 +40241,14 @@ O(0)          3.445e-14
   CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
   CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
   Calcite          -0.01     -8.49   -8.48  CaCO3
-  CH4(g)         -120.38   -123.24   -2.86  CH4
+  CH4(g)         -120.52   -123.38   -2.86  CH4
   CO2(g)           -1.53     -3.00   -1.47  CO2
   CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-  H2(g)           -36.16    -39.31   -3.15  H2
+  H2(g)           -36.19    -39.34   -3.15  H2
   H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
   H2O(g)           -1.51     -0.00    1.51  H2O
-  O2(g)           -10.87    -13.76   -2.89  O2
-  O[18O](g)       -13.57    -16.46   -2.89  O[18O]
+  O2(g)           -10.80    -13.69   -2.89  O2
+  O[18O](g)       -13.50    -16.39   -2.89  O[18O]
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -40348,12 +40338,12 @@ Calcite                                     2.21e-02
 
 Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
 Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
-Alpha 18O O2(aq)/H2O(l)                           1   -2.2589e-09             0
+Alpha 18O O2(aq)/H2O(l)                           1   -2.2403e-09             0
 Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1   -4.5519e-12             0
+Alpha 18O HCO3-/H2O(l)                            1   -6.9944e-12             0
 Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
 Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1   -1.6137e-09             0
+Alpha 18O CO3-2/H2O(l)                            1   -1.6839e-09             0
 Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
 Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
 Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
@@ -40373,14 +40363,14 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.989      Charge balance
-                                       pe  =  11.142      Adjusted to redox equilibrium
+                                       pe  =  11.139      Adjusted to redox equilibrium
                         Activity of water  =   0.998
                  Ionic strength (mol/kgw)  =   7.138e-03
                        Mass of water (kg)  =   9.971e-01
                  Total alkalinity (eq/kg)  =   4.902e-03
                        Total CO2 (mol/kg)  =   5.840e-03
                          Temperature (°C)  =  25.00
-                  Electrical balance (eq)  =   3.126e-13
+                  Electrical balance (eq)  =   3.399e-13
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
                                Iterations  =   2
                                   Total H  = 1.110126e+02
@@ -40395,7 +40385,7 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
    OH-             1.063e-07   9.713e-08    -6.973    -7.013    -0.039     (0)  
    H2O             5.556e+01   9.980e-01     1.745    -0.001     0.000     18.07
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -123.651  -123.651     0.001     (0)  
+   CH4             0.000e+00   0.000e+00  -123.627  -123.626     0.001     (0)  
 C(4)          5.840e-03
    HCO3-           4.704e-03   4.303e-03    -2.328    -2.366    -0.039     (0)  
    CO2             9.958e-04   9.975e-04    -3.002    -3.001     0.001     (0)  
@@ -40424,13 +40414,13 @@ Ca            2.451e-03
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    Ca[13C]O3       6.081e-08   6.091e-08    -7.216    -7.215     0.001     (0)  
    CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-H(0)          7.761e-40
-   H2              3.880e-40   3.887e-40   -39.411   -39.410     0.001     (0)  
-O(0)          5.509e-14
-   O2              2.744e-14   2.748e-14   -13.562   -13.561     0.001     (0)  
-   O[18O]          1.095e-16   1.097e-16   -15.961   -15.960     0.001     (0)  
+H(0)          7.873e-40
+   H2              3.936e-40   3.943e-40   -39.405   -39.404     0.001     (0)  
+O(0)          5.354e-14
+   O2              2.666e-14   2.671e-14   -13.574   -13.573     0.001     (0)  
+   O[18O]          1.064e-16   1.066e-16   -15.973   -15.972     0.001     (0)  
 [13C](-4)     0.000e+00
-   [13C]H4         0.000e+00   0.000e+00  -125.608  -125.607     0.001     (0)  
+   [13C]H4         0.000e+00   0.000e+00  -125.583  -125.582     0.001     (0)  
 [13C](4)      6.503e-05
    H[13C]O3-       5.245e-05   4.799e-05    -4.280    -4.319    -0.039     (0)  
    [13C]O2         1.101e-05   1.103e-05    -4.958    -4.958     0.001     (0)  
@@ -40450,7 +40440,7 @@ O(0)          5.509e-14
    H[13C]O[18O]2-   2.088e-10   1.910e-10    -9.680    -9.719    -0.039     (0)  
    [13C]O2[18O]-2   1.867e-10   1.308e-10    -9.729    -9.883    -0.155     (0)  
 [14C](-4)     0.000e+00
-   [14C]H4         0.000e+00   0.000e+00  -136.494  -136.493     0.001     (0)  
+   [14C]H4         0.000e+00   0.000e+00  -136.469  -136.469     0.001     (0)  
 [14C](4)      8.511e-16
    H[14C]O3-       6.875e-16   6.290e-16   -15.163   -15.201    -0.039     (0)  
    [14C]O2         1.431e-16   1.433e-16   -15.845   -15.844     0.001     (0)  
@@ -40478,23 +40468,23 @@ O(0)          5.509e-14
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-[18O](0)      1.097e-16
-   O[18O]          1.095e-16   1.097e-16   -15.961   -15.960     0.001     (0)  
-   [18O]2          1.092e-19   1.094e-19   -18.962   -18.961     0.001     (0)  
+[18O](0)      1.066e-16
+   O[18O]          1.064e-16   1.066e-16   -15.973   -15.972     0.001     (0)  
+   [18O]2          1.061e-19   1.063e-19   -18.974   -18.973     0.001     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
   [13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
-  [13C]H4(g)     -122.75   -125.61   -2.86  [13C]H4
+  [13C]H4(g)     -122.72   -125.58   -2.86  [13C]H4
   [13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
   [13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
   [14C][18O]2(g)  -19.74    -21.24   -1.50  [14C][18O]2
-  [14C]H4(g)     -133.63   -136.49   -2.86  [14C]H4
+  [14C]H4(g)     -133.61   -136.47   -2.86  [14C]H4
   [14C]O2(g)      -14.38    -15.84   -1.47  [14C]O2
   [14C]O[18O](g)  -16.76    -18.54   -1.79  [14C]O[18O]
-  [18O]2(g)       -16.67    -18.96   -2.29  [18O]2
+  [18O]2(g)       -16.68    -18.97   -2.29  [18O]2
   C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
   Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
   Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
@@ -40508,14 +40498,14 @@ O(0)          5.509e-14
   CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
   CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
   Calcite          -0.01     -8.49   -8.48  CaCO3
-  CH4(g)         -120.79   -123.65   -2.86  CH4
+  CH4(g)         -120.77   -123.63   -2.86  CH4
   CO2(g)           -1.53     -3.00   -1.47  CO2
   CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-  H2(g)           -36.26    -39.41   -3.15  H2
+  H2(g)           -36.25    -39.40   -3.15  H2
   H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
   H2O(g)           -1.51     -0.00    1.51  H2O
-  O2(g)           -10.67    -13.56   -2.89  O2
-  O[18O](g)       -13.37    -16.26   -2.89  O[18O]
+  O2(g)           -10.68    -13.57   -2.89  O2
+  O[18O](g)       -13.38    -16.27   -2.89  O[18O]
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -40595,7 +40585,7 @@ Calcite                                     2.26e-02
      R(14C) CO3-2        	 1.43180e-13	         12.176  pmc       
      R(18O) Calcite      	 2.05263e-03	         23.656  permil    
      R(13C) Calcite      	 1.11747e-02	       -0.49222  permil    
-     R(14C) Calcite      	 1.44162e-13	          12.26  pmc       
+     R(14C) Calcite      	 1.44161e-13	          12.26  pmc       
 
 --------------------------------Isotope Alphas---------------------------------
 
@@ -40605,12 +40595,12 @@ Calcite                                     2.26e-02
 
 Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
 Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
-Alpha 18O O2(aq)/H2O(l)                           1   -2.2712e-09             0
+Alpha 18O O2(aq)/H2O(l)                           1   -2.2541e-09             0
 Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1   -1.1102e-12             0
+Alpha 18O HCO3-/H2O(l)                            1   -3.8858e-12             0
 Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
 Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1   -1.5783e-09             0
+Alpha 18O CO3-2/H2O(l)                            1   -1.7158e-09             0
 Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
 Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
 Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
@@ -40630,14 +40620,14 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.989      Charge balance
-                                       pe  =  11.171      Adjusted to redox equilibrium
+                                       pe  =  11.169      Adjusted to redox equilibrium
                         Activity of water  =   0.998
                  Ionic strength (mol/kgw)  =   7.138e-03
                        Mass of water (kg)  =   9.971e-01
                  Total alkalinity (eq/kg)  =   4.902e-03
                        Total CO2 (mol/kg)  =   5.840e-03
                          Temperature (°C)  =  25.00
-                  Electrical balance (eq)  =   3.126e-13
+                  Electrical balance (eq)  =   3.399e-13
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
                                Iterations  =   2
                                   Total H  = 1.110126e+02
@@ -40652,7 +40642,7 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
    OH-             1.063e-07   9.713e-08    -6.973    -7.013    -0.039     (0)  
    H2O             5.556e+01   9.980e-01     1.745    -0.001     0.000     18.07
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -123.877  -123.876     0.001     (0)  
+   CH4             0.000e+00   0.000e+00  -123.862  -123.861     0.001     (0)  
 C(4)          5.840e-03
    HCO3-           4.704e-03   4.303e-03    -2.328    -2.366    -0.039     (0)  
    CO2             9.958e-04   9.975e-04    -3.002    -3.001     0.001     (0)  
@@ -40681,13 +40671,13 @@ Ca            2.451e-03
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    Ca[13C]O3       6.081e-08   6.091e-08    -7.216    -7.215     0.001     (0)  
    CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-H(0)          6.815e-40
-   H2              3.407e-40   3.413e-40   -39.468   -39.467     0.001     (0)  
-O(0)          7.145e-14
-   O2              3.558e-14   3.564e-14   -13.449   -13.448     0.001     (0)  
-   O[18O]          1.420e-16   1.422e-16   -15.848   -15.847     0.001     (0)  
+H(0)          6.877e-40
+   H2              3.438e-40   3.444e-40   -39.464   -39.463     0.001     (0)  
+O(0)          7.017e-14
+   O2              3.495e-14   3.500e-14   -13.457   -13.456     0.001     (0)  
+   O[18O]          1.394e-16   1.397e-16   -15.856   -15.855     0.001     (0)  
 [13C](-4)     0.000e+00
-   [13C]H4         0.000e+00   0.000e+00  -125.834  -125.833     0.001     (0)  
+   [13C]H4         0.000e+00   0.000e+00  -125.818  -125.817     0.001     (0)  
 [13C](4)      6.503e-05
    H[13C]O3-       5.246e-05   4.799e-05    -4.280    -4.319    -0.039     (0)  
    [13C]O2         1.101e-05   1.103e-05    -4.958    -4.957     0.001     (0)  
@@ -40707,7 +40697,7 @@ O(0)          7.145e-14
    H[13C]O[18O]2-   2.088e-10   1.910e-10    -9.680    -9.719    -0.039     (0)  
    [13C]O2[18O]-2   1.867e-10   1.308e-10    -9.729    -9.883    -0.155     (0)  
 [14C](-4)     0.000e+00
-   [14C]H4         0.000e+00   0.000e+00  -136.728  -136.727     0.001     (0)  
+   [14C]H4         0.000e+00   0.000e+00  -136.712  -136.711     0.001     (0)  
 [14C](4)      8.361e-16
    H[14C]O3-       6.754e-16   6.179e-16   -15.170   -15.209    -0.039     (0)  
    [14C]O2         1.405e-16   1.408e-16   -15.852   -15.852     0.001     (0)  
@@ -40716,7 +40706,7 @@ O(0)          7.145e-14
    H[14C]O[18O]O-   1.348e-18   1.233e-18   -17.870   -17.909    -0.039     (0)  
    H[14C]O2[18O]-   1.348e-18   1.233e-18   -17.870   -17.909    -0.039     (0)  
    Ca[14C]O3       7.819e-19   7.831e-19   -18.107   -18.106     0.001     (0)  
-   [14C]O[18O]     5.844e-19   5.854e-19   -18.233   -18.233     0.001     (0)  
+   [14C]O[18O]     5.844e-19   5.853e-19   -18.233   -18.233     0.001     (0)  
    [14C]O3-2       4.011e-19   2.810e-19   -18.397   -18.551    -0.155     (0)  
    CaH[14C]O2[18O]+   2.846e-20   2.610e-20   -19.546   -19.583    -0.037     (0)  
    CaH[14C][18O]O2+   2.846e-20   2.610e-20   -19.546   -19.583    -0.037     (0)  
@@ -40735,23 +40725,23 @@ O(0)          7.145e-14
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-[18O](0)      1.423e-16
-   O[18O]          1.420e-16   1.422e-16   -15.848   -15.847     0.001     (0)  
-   [18O]2          1.416e-19   1.419e-19   -18.849   -18.848     0.001     (0)  
+[18O](0)      1.397e-16
+   O[18O]          1.394e-16   1.397e-16   -15.856   -15.855     0.001     (0)  
+   [18O]2          1.391e-19   1.393e-19   -18.857   -18.856     0.001     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
   [13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
-  [13C]H4(g)     -122.97   -125.83   -2.86  [13C]H4
+  [13C]H4(g)     -122.96   -125.82   -2.86  [13C]H4
   [13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
   [13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
   [14C][18O]2(g)  -19.75    -21.25   -1.50  [14C][18O]2
-  [14C]H4(g)     -133.87   -136.73   -2.86  [14C]H4
+  [14C]H4(g)     -133.85   -136.71   -2.86  [14C]H4
   [14C]O2(g)      -14.38    -15.85   -1.47  [14C]O2
   [14C]O[18O](g)  -16.76    -18.55   -1.79  [14C]O[18O]
-  [18O]2(g)       -16.56    -18.85   -2.29  [18O]2
+  [18O]2(g)       -16.57    -18.86   -2.29  [18O]2
   C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
   Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
   Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
@@ -40765,14 +40755,14 @@ O(0)          7.145e-14
   CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
   CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
   Calcite          -0.01     -8.49   -8.48  CaCO3
-  CH4(g)         -121.02   -123.88   -2.86  CH4
+  CH4(g)         -121.00   -123.86   -2.86  CH4
   CO2(g)           -1.53     -3.00   -1.47  CO2
   CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-  H2(g)           -36.32    -39.47   -3.15  H2
+  H2(g)           -36.31    -39.46   -3.15  H2
   H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
   H2O(g)           -1.51     -0.00    1.51  H2O
-  O2(g)           -10.56    -13.45   -2.89  O2
-  O[18O](g)       -13.26    -16.15   -2.89  O[18O]
+  O2(g)           -10.56    -13.46   -2.89  O2
+  O[18O](g)       -13.26    -16.16   -2.89  O[18O]
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -40849,7 +40839,7 @@ Calcite                                     2.31e-02
      R(14C) HCO3-        	 1.41108e-13	             12  pmc       
      R(18O) CO3-2        	 1.99519e-03	        -4.9907  permil    
      R(13C) CO3-2        	 1.11371e-02	        -3.8554  permil    
-     R(14C) CO3-2        	 1.40704e-13	         11.966  pmc       
+     R(14C) CO3-2        	 1.40703e-13	         11.966  pmc       
      R(18O) Calcite      	 2.05263e-03	         23.656  permil    
      R(13C) Calcite      	 1.11752e-02	       -0.44789  permil    
      R(14C) Calcite      	 1.41668e-13	         12.048  pmc       
@@ -40862,12 +40852,12 @@ Calcite                                     2.31e-02
 
 Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
 Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
-Alpha 18O O2(aq)/H2O(l)                           1   -2.2645e-09             0
+Alpha 18O O2(aq)/H2O(l)                           1   -2.2808e-09             0
 Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1   -2.4425e-12             0
+Alpha 18O HCO3-/H2O(l)                            1   -1.7764e-12             0
 Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
 Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1   -1.7417e-09             0
+Alpha 18O CO3-2/H2O(l)                            1   -1.8139e-09             0
 Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
 Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
 Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
@@ -40887,14 +40877,14 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.989      Charge balance
-                                       pe  =  11.165      Adjusted to redox equilibrium
+                                       pe  =  11.163      Adjusted to redox equilibrium
                         Activity of water  =   0.998
                  Ionic strength (mol/kgw)  =   7.138e-03
                        Mass of water (kg)  =   9.971e-01
                  Total alkalinity (eq/kg)  =   4.902e-03
                        Total CO2 (mol/kg)  =   5.840e-03
                          Temperature (°C)  =  25.00
-                  Electrical balance (eq)  =   3.126e-13
+                  Electrical balance (eq)  =   3.399e-13
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
                                Iterations  =   2
                                   Total H  = 1.110126e+02
@@ -40909,7 +40899,7 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
    OH-             1.063e-07   9.713e-08    -6.973    -7.013    -0.039     (0)  
    H2O             5.556e+01   9.980e-01     1.745    -0.001     0.000     18.07
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -123.831  -123.830     0.001     (0)  
+   CH4             0.000e+00   0.000e+00  -123.816  -123.816     0.001     (0)  
 C(4)          5.840e-03
    HCO3-           4.704e-03   4.303e-03    -2.328    -2.366    -0.039     (0)  
    CO2             9.958e-04   9.974e-04    -3.002    -3.001     0.001     (0)  
@@ -40938,13 +40928,13 @@ Ca            2.451e-03
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    Ca[13C]O3       6.082e-08   6.092e-08    -7.216    -7.215     0.001     (0)  
    CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-H(0)          6.998e-40
-   H2              3.499e-40   3.505e-40   -39.456   -39.455     0.001     (0)  
-O(0)          6.776e-14
-   O2              3.375e-14   3.380e-14   -13.472   -13.471     0.001     (0)  
-   O[18O]          1.347e-16   1.349e-16   -15.871   -15.870     0.001     (0)  
+H(0)          7.057e-40
+   H2              3.529e-40   3.534e-40   -39.452   -39.452     0.001     (0)  
+O(0)          6.662e-14
+   O2              3.318e-14   3.323e-14   -13.479   -13.478     0.001     (0)  
+   O[18O]          1.324e-16   1.326e-16   -15.878   -15.877     0.001     (0)  
 [13C](-4)     0.000e+00
-   [13C]H4         0.000e+00   0.000e+00  -125.788  -125.787     0.001     (0)  
+   [13C]H4         0.000e+00   0.000e+00  -125.773  -125.772     0.001     (0)  
 [13C](4)      6.504e-05
    H[13C]O3-       5.246e-05   4.799e-05    -4.280    -4.319    -0.039     (0)  
    [13C]O2         1.101e-05   1.103e-05    -4.958    -4.957     0.001     (0)  
@@ -40964,7 +40954,7 @@ O(0)          6.776e-14
    H[13C]O[18O]2-   2.088e-10   1.911e-10    -9.680    -9.719    -0.039     (0)  
    [13C]O2[18O]-2   1.867e-10   1.308e-10    -9.729    -9.883    -0.155     (0)  
 [14C](-4)     0.000e+00
-   [14C]H4         0.000e+00   0.000e+00  -136.689  -136.688     0.001     (0)  
+   [14C]H4         0.000e+00   0.000e+00  -136.674  -136.674     0.001     (0)  
 [14C](4)      8.216e-16
    H[14C]O3-       6.637e-16   6.072e-16   -15.178   -15.217    -0.039     (0)  
    [14C]O2         1.381e-16   1.383e-16   -15.860   -15.859     0.001     (0)  
@@ -40992,23 +40982,23 @@ O(0)          6.776e-14
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-[18O](0)      1.349e-16
-   O[18O]          1.347e-16   1.349e-16   -15.871   -15.870     0.001     (0)  
-   [18O]2          1.343e-19   1.346e-19   -18.872   -18.871     0.001     (0)  
+[18O](0)      1.327e-16
+   O[18O]          1.324e-16   1.326e-16   -15.878   -15.877     0.001     (0)  
+   [18O]2          1.321e-19   1.323e-19   -18.879   -18.878     0.001     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
   [13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
-  [13C]H4(g)     -122.93   -125.79   -2.86  [13C]H4
+  [13C]H4(g)     -122.91   -125.77   -2.86  [13C]H4
   [13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
   [13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
   [14C][18O]2(g)  -19.76    -21.26   -1.50  [14C][18O]2
-  [14C]H4(g)     -133.83   -136.69   -2.86  [14C]H4
+  [14C]H4(g)     -133.81   -136.67   -2.86  [14C]H4
   [14C]O2(g)      -14.39    -15.86   -1.47  [14C]O2
   [14C]O[18O](g)  -16.77    -18.56   -1.79  [14C]O[18O]
-  [18O]2(g)       -16.58    -18.87   -2.29  [18O]2
+  [18O]2(g)       -16.59    -18.88   -2.29  [18O]2
   C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
   Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
   Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
@@ -41022,14 +41012,14 @@ O(0)          6.776e-14
   CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
   CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
   Calcite          -0.01     -8.49   -8.48  CaCO3
-  CH4(g)         -120.97   -123.83   -2.86  CH4
+  CH4(g)         -120.96   -123.82   -2.86  CH4
   CO2(g)           -1.53     -3.00   -1.47  CO2
   CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-  H2(g)           -36.31    -39.46   -3.15  H2
+  H2(g)           -36.30    -39.45   -3.15  H2
   H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
   H2O(g)           -1.51     -0.00    1.51  H2O
-  O2(g)           -10.58    -13.47   -2.89  O2
-  O[18O](g)       -13.28    -16.17   -2.89  O[18O]
+  O2(g)           -10.59    -13.48   -2.89  O2
+  O[18O](g)       -13.29    -16.18   -2.89  O[18O]
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -41119,9 +41109,9 @@ Calcite                                     2.36e-02
 
 Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
 Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
-Alpha 18O O2(aq)/H2O(l)                           1   -2.2732e-09             0
+Alpha 18O O2(aq)/H2O(l)                           1   -2.2551e-09             0
 Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1   -2.5535e-12             0
+Alpha 18O HCO3-/H2O(l)                            1   -8.8818e-13             0
 Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
 Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
 Alpha 18O CO3-2/H2O(l)                            1   -1.6309e-09             0
@@ -41144,14 +41134,14 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.989      Charge balance
-                                       pe  =  11.180      Adjusted to redox equilibrium
+                                       pe  =  11.168      Adjusted to redox equilibrium
                         Activity of water  =   0.998
                  Ionic strength (mol/kgw)  =   7.138e-03
                        Mass of water (kg)  =   9.971e-01
                  Total alkalinity (eq/kg)  =   4.902e-03
                        Total CO2 (mol/kg)  =   5.840e-03
                          Temperature (°C)  =  25.00
-                  Electrical balance (eq)  =   3.126e-13
+                  Electrical balance (eq)  =   3.399e-13
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
                                Iterations  =   2
                                   Total H  = 1.110126e+02
@@ -41166,7 +41156,7 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
    OH-             1.063e-07   9.713e-08    -6.973    -7.013    -0.039     (0)  
    H2O             5.556e+01   9.980e-01     1.745    -0.001     0.000     18.07
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -123.954  -123.953     0.001     (0)  
+   CH4             0.000e+00   0.000e+00  -123.857  -123.856     0.001     (0)  
 C(4)          5.840e-03
    HCO3-           4.704e-03   4.303e-03    -2.328    -2.366    -0.039     (0)  
    CO2             9.958e-04   9.974e-04    -3.002    -3.001     0.001     (0)  
@@ -41195,13 +41185,13 @@ Ca            2.451e-03
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    Ca[13C]O3       6.082e-08   6.092e-08    -7.216    -7.215     0.001     (0)  
    CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-H(0)          6.520e-40
-   H2              3.260e-40   3.265e-40   -39.487   -39.486     0.001     (0)  
-O(0)          7.806e-14
-   O2              3.887e-14   3.894e-14   -13.410   -13.410     0.001     (0)  
-   O[18O]          1.551e-16   1.554e-16   -15.809   -15.809     0.001     (0)  
+H(0)          6.894e-40
+   H2              3.447e-40   3.453e-40   -39.463   -39.462     0.001     (0)  
+O(0)          6.982e-14
+   O2              3.477e-14   3.483e-14   -13.459   -13.458     0.001     (0)  
+   O[18O]          1.387e-16   1.390e-16   -15.858   -15.857     0.001     (0)  
 [13C](-4)     0.000e+00
-   [13C]H4         0.000e+00   0.000e+00  -125.910  -125.910     0.001     (0)  
+   [13C]H4         0.000e+00   0.000e+00  -125.814  -125.813     0.001     (0)  
 [13C](4)      6.504e-05
    H[13C]O3-       5.246e-05   4.800e-05    -4.280    -4.319    -0.039     (0)  
    [13C]O2         1.101e-05   1.103e-05    -4.958    -4.957     0.001     (0)  
@@ -41221,7 +41211,7 @@ O(0)          7.806e-14
    H[13C]O[18O]2-   2.088e-10   1.911e-10    -9.680    -9.719    -0.039     (0)  
    [13C]O2[18O]-2   1.867e-10   1.308e-10    -9.729    -9.883    -0.155     (0)  
 [14C](-4)     0.000e+00
-   [14C]H4         0.000e+00   0.000e+00  -136.819  -136.819     0.001     (0)  
+   [14C]H4         0.000e+00   0.000e+00  -136.723  -136.722     0.001     (0)  
 [14C](4)      8.077e-16
    H[14C]O3-       6.524e-16   5.969e-16   -15.185   -15.224    -0.039     (0)  
    [14C]O2         1.358e-16   1.360e-16   -15.867   -15.867     0.001     (0)  
@@ -41249,23 +41239,23 @@ O(0)          7.806e-14
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-[18O](0)      1.554e-16
-   O[18O]          1.551e-16   1.554e-16   -15.809   -15.809     0.001     (0)  
-   [18O]2          1.547e-19   1.550e-19   -18.810   -18.810     0.001     (0)  
+[18O](0)      1.390e-16
+   O[18O]          1.387e-16   1.390e-16   -15.858   -15.857     0.001     (0)  
+   [18O]2          1.384e-19   1.386e-19   -18.859   -18.858     0.001     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
   [13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
-  [13C]H4(g)     -123.05   -125.91   -2.86  [13C]H4
+  [13C]H4(g)     -122.95   -125.81   -2.86  [13C]H4
   [13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
   [13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
   [14C][18O]2(g)  -19.76    -21.27   -1.50  [14C][18O]2
-  [14C]H4(g)     -133.96   -136.82   -2.86  [14C]H4
+  [14C]H4(g)     -133.86   -136.72   -2.86  [14C]H4
   [14C]O2(g)      -14.40    -15.87   -1.47  [14C]O2
   [14C]O[18O](g)  -16.78    -18.57   -1.79  [14C]O[18O]
-  [18O]2(g)       -16.52    -18.81   -2.29  [18O]2
+  [18O]2(g)       -16.57    -18.86   -2.29  [18O]2
   C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
   Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
   Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
@@ -41279,14 +41269,14 @@ O(0)          7.806e-14
   CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
   CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
   Calcite          -0.01     -8.49   -8.48  CaCO3
-  CH4(g)         -121.09   -123.95   -2.86  CH4
+  CH4(g)         -121.00   -123.86   -2.86  CH4
   CO2(g)           -1.53     -3.00   -1.47  CO2
   CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-  H2(g)           -36.34    -39.49   -3.15  H2
+  H2(g)           -36.31    -39.46   -3.15  H2
   H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
   H2O(g)           -1.51     -0.00    1.51  H2O
-  O2(g)           -10.52    -13.41   -2.89  O2
-  O[18O](g)       -13.22    -16.11   -2.89  O[18O]
+  O2(g)           -10.57    -13.46   -2.89  O2
+  O[18O](g)       -13.27    -16.16   -2.89  O[18O]
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -41360,7 +41350,7 @@ Calcite                                     2.41e-02
      R(18O) CO2(aq)      	 2.07916e-03	         36.884  permil    
      R(18O) HCO3-        	 1.99519e-03	        -4.9904  permil    
      R(13C) HCO3-        	 1.11540e-02	        -2.3397  permil    
-     R(14C) HCO3-        	 1.36390e-13	         11.599  pmc       
+     R(14C) HCO3-        	 1.36389e-13	         11.599  pmc       
      R(18O) CO3-2        	 1.99519e-03	        -4.9904  permil    
      R(13C) CO3-2        	 1.11380e-02	        -3.7714  permil    
      R(14C) CO3-2        	 1.35998e-13	         11.566  pmc       
@@ -41376,12 +41366,12 @@ Calcite                                     2.41e-02
 
 Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
 Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
-Alpha 18O O2(aq)/H2O(l)                           1   -2.2301e-09             0
+Alpha 18O O2(aq)/H2O(l)                           1   -2.2449e-09             0
 Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1   -3.6637e-12             0
+Alpha 18O HCO3-/H2O(l)                            1   -2.9976e-12             0
 Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
 Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1   -1.5804e-09             0
+Alpha 18O CO3-2/H2O(l)                            1   -1.5822e-09             0
 Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
 Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
 Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
@@ -41401,14 +41391,14 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.989      Charge balance
-                                       pe  =  11.119      Adjusted to redox equilibrium
+                                       pe  =  11.116      Adjusted to redox equilibrium
                         Activity of water  =   0.998
                  Ionic strength (mol/kgw)  =   7.138e-03
                        Mass of water (kg)  =   9.971e-01
                  Total alkalinity (eq/kg)  =   4.902e-03
                        Total CO2 (mol/kg)  =   5.840e-03
                          Temperature (°C)  =  25.00
-                  Electrical balance (eq)  =   3.126e-13
+                  Electrical balance (eq)  =   3.399e-13
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
                                Iterations  =   2
                                   Total H  = 1.110126e+02
@@ -41423,7 +41413,7 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
    OH-             1.063e-07   9.713e-08    -6.973    -7.013    -0.039     (0)  
    H2O             5.556e+01   9.980e-01     1.745    -0.001     0.000     18.07
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -123.462  -123.462     0.001     (0)  
+   CH4             0.000e+00   0.000e+00  -123.436  -123.435     0.001     (0)  
 C(4)          5.840e-03
    HCO3-           4.704e-03   4.303e-03    -2.328    -2.366    -0.039     (0)  
    CO2             9.958e-04   9.974e-04    -3.002    -3.001     0.001     (0)  
@@ -41452,13 +41442,13 @@ Ca            2.451e-03
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    Ca[13C]O3       6.082e-08   6.092e-08    -7.216    -7.215     0.001     (0)  
    CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-H(0)          8.653e-40
-   H2              4.326e-40   4.333e-40   -39.364   -39.363     0.001     (0)  
-O(0)          4.432e-14
-   O2              2.207e-14   2.211e-14   -13.656   -13.655     0.001     (0)  
-   O[18O]          8.808e-17   8.823e-17   -16.055   -16.054     0.001     (0)  
+H(0)          8.786e-40
+   H2              4.393e-40   4.400e-40   -39.357   -39.357     0.001     (0)  
+O(0)          4.299e-14
+   O2              2.141e-14   2.145e-14   -13.669   -13.669     0.001     (0)  
+   O[18O]          8.543e-17   8.557e-17   -16.068   -16.068     0.001     (0)  
 [13C](-4)     0.000e+00
-   [13C]H4         0.000e+00   0.000e+00  -125.419  -125.418     0.001     (0)  
+   [13C]H4         0.000e+00   0.000e+00  -125.392  -125.392     0.001     (0)  
 [13C](4)      6.504e-05
    H[13C]O3-       5.246e-05   4.800e-05    -4.280    -4.319    -0.039     (0)  
    [13C]O2         1.101e-05   1.103e-05    -4.958    -4.957     0.001     (0)  
@@ -41478,7 +41468,7 @@ O(0)          4.432e-14
    H[13C]O[18O]2-   2.088e-10   1.911e-10    -9.680    -9.719    -0.039     (0)  
    [13C]O2[18O]-2   1.867e-10   1.308e-10    -9.729    -9.883    -0.155     (0)  
 [14C](-4)     0.000e+00
-   [14C]H4         0.000e+00   0.000e+00  -136.335  -136.335     0.001     (0)  
+   [14C]H4         0.000e+00   0.000e+00  -136.309  -136.308     0.001     (0)  
 [14C](4)      7.942e-16
    H[14C]O3-       6.415e-16   5.869e-16   -15.193   -15.231    -0.039     (0)  
    [14C]O2         1.335e-16   1.337e-16   -15.875   -15.874     0.001     (0)  
@@ -41506,23 +41496,23 @@ O(0)          4.432e-14
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-[18O](0)      8.826e-17
-   O[18O]          8.808e-17   8.823e-17   -16.055   -16.054     0.001     (0)  
-   [18O]2          8.787e-20   8.802e-20   -19.056   -19.055     0.001     (0)  
+[18O](0)      8.560e-17
+   O[18O]          8.543e-17   8.557e-17   -16.068   -16.068     0.001     (0)  
+   [18O]2          8.523e-20   8.537e-20   -19.069   -19.069     0.001     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
   [13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
-  [13C]H4(g)     -122.56   -125.42   -2.86  [13C]H4
+  [13C]H4(g)     -122.53   -125.39   -2.86  [13C]H4
   [13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
   [13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
   [14C][18O]2(g)  -19.77    -21.27   -1.50  [14C][18O]2
-  [14C]H4(g)     -133.47   -136.33   -2.86  [14C]H4
+  [14C]H4(g)     -133.45   -136.31   -2.86  [14C]H4
   [14C]O2(g)      -14.41    -15.87   -1.47  [14C]O2
   [14C]O[18O](g)  -16.79    -18.57   -1.79  [14C]O[18O]
-  [18O]2(g)       -16.77    -19.06   -2.29  [18O]2
+  [18O]2(g)       -16.78    -19.07   -2.29  [18O]2
   C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
   Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
   Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
@@ -41536,14 +41526,14 @@ O(0)          4.432e-14
   CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
   CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
   Calcite          -0.01     -8.49   -8.48  CaCO3
-  CH4(g)         -120.60   -123.46   -2.86  CH4
+  CH4(g)         -120.58   -123.44   -2.86  CH4
   CO2(g)           -1.53     -3.00   -1.47  CO2
   CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
   H2(g)           -36.21    -39.36   -3.15  H2
   H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
   H2O(g)           -1.51     -0.00    1.51  H2O
-  O2(g)           -10.76    -13.66   -2.89  O2
-  O[18O](g)       -13.46    -16.36   -2.89  O[18O]
+  O2(g)           -10.78    -13.67   -2.89  O2
+  O[18O](g)       -13.48    -16.37   -2.89  O[18O]
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -41607,7 +41597,7 @@ Calcite                                     2.46e-02
 
      R(18O)              	 1.99520e-03	        -4.9887  permil    
      R(13C)              	 1.11380e-02	        -3.7752  permil    
-     R(14C)              	 1.33752e-13	         11.375  pmc       
+     R(14C)              	 1.33751e-13	         11.375  pmc       
      R(18O) H2O(l)       	 1.99519e-03	        -4.9903  permil    
      R(18O) OH-          	 1.92123e-03	        -41.878  permil    
      R(18O) H3O+         	 2.04133e-03	         18.018  permil    
@@ -41623,7 +41613,7 @@ Calcite                                     2.46e-02
      R(14C) CO3-2        	 1.33762e-13	         11.375  pmc       
      R(18O) Calcite      	 2.05264e-03	         23.656  permil    
      R(13C) Calcite      	 1.11766e-02	       -0.32366  permil    
-     R(14C) Calcite      	 1.34679e-13	         11.453  pmc       
+     R(14C) Calcite      	 1.34678e-13	         11.453  pmc       
 
 --------------------------------Isotope Alphas---------------------------------
 
@@ -41633,12 +41623,12 @@ Calcite                                     2.46e-02
 
 Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
 Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
-Alpha 18O O2(aq)/H2O(l)                           1   -2.2669e-09             0
+Alpha 18O O2(aq)/H2O(l)                           1   -2.2808e-09             0
 Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1   -1.3323e-12             0
+Alpha 18O HCO3-/H2O(l)                            1   -6.1062e-12             0
 Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
 Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1   -1.7435e-09             0
+Alpha 18O CO3-2/H2O(l)                            1    -1.675e-09             0
 Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
 Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
 Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
@@ -41658,14 +41648,14 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.989      Charge balance
-                                       pe  =  11.183      Adjusted to redox equilibrium
+                                       pe  =  11.194      Adjusted to redox equilibrium
                         Activity of water  =   0.998
                  Ionic strength (mol/kgw)  =   7.138e-03
                        Mass of water (kg)  =   9.971e-01
                  Total alkalinity (eq/kg)  =   4.902e-03
                        Total CO2 (mol/kg)  =   5.840e-03
                          Temperature (°C)  =  25.00
-                  Electrical balance (eq)  =   3.126e-13
+                  Electrical balance (eq)  =   3.398e-13
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
                                Iterations  =   2
                                   Total H  = 1.110126e+02
@@ -41680,7 +41670,7 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
    OH-             1.063e-07   9.713e-08    -6.973    -7.013    -0.039     (0)  
    H2O             5.556e+01   9.980e-01     1.745    -0.001     0.000     18.07
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -123.978  -123.978     0.001     (0)  
+   CH4             0.000e+00   0.000e+00  -124.060  -124.060     0.001     (0)  
 C(4)          5.840e-03
    HCO3-           4.704e-03   4.303e-03    -2.328    -2.366    -0.039     (0)  
    CO2             9.958e-04   9.974e-04    -3.002    -3.001     0.001     (0)  
@@ -41709,13 +41699,13 @@ Ca            2.451e-03
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    Ca[13C]O3       6.082e-08   6.092e-08    -7.216    -7.215     0.001     (0)  
    CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-H(0)          6.429e-40
-   H2              3.215e-40   3.220e-40   -39.493   -39.492     0.001     (0)  
-O(0)          8.028e-14
-   O2              3.998e-14   4.004e-14   -13.398   -13.397     0.001     (0)  
-   O[18O]          1.595e-16   1.598e-16   -15.797   -15.796     0.001     (0)  
+H(0)          6.133e-40
+   H2              3.066e-40   3.072e-40   -39.513   -39.513     0.001     (0)  
+O(0)          8.822e-14
+   O2              4.394e-14   4.401e-14   -13.357   -13.356     0.001     (0)  
+   O[18O]          1.753e-16   1.756e-16   -15.756   -15.755     0.001     (0)  
 [13C](-4)     0.000e+00
-   [13C]H4         0.000e+00   0.000e+00  -125.935  -125.934     0.001     (0)  
+   [13C]H4         0.000e+00   0.000e+00  -126.017  -126.016     0.001     (0)  
 [13C](4)      6.505e-05
    H[13C]O3-       5.247e-05   4.800e-05    -4.280    -4.319    -0.039     (0)  
    [13C]O2         1.101e-05   1.103e-05    -4.958    -4.957     0.001     (0)  
@@ -41735,7 +41725,7 @@ O(0)          8.028e-14
    H[13C]O[18O]2-   2.089e-10   1.911e-10    -9.680    -9.719    -0.039     (0)  
    [13C]O2[18O]-2   1.868e-10   1.308e-10    -9.729    -9.883    -0.155     (0)  
 [14C](-4)     0.000e+00
-   [14C]H4         0.000e+00   0.000e+00  -136.858  -136.858     0.001     (0)  
+   [14C]H4         0.000e+00   0.000e+00  -136.940  -136.940     0.001     (0)  
 [14C](4)      7.811e-16
    H[14C]O3-       6.310e-16   5.772e-16   -15.200   -15.239    -0.039     (0)  
    [14C]O2         1.313e-16   1.315e-16   -15.882   -15.881     0.001     (0)  
@@ -41763,23 +41753,23 @@ O(0)          8.028e-14
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-[18O](0)      1.598e-16
-   O[18O]          1.595e-16   1.598e-16   -15.797   -15.796     0.001     (0)  
-   [18O]2          1.591e-19   1.594e-19   -18.798   -18.797     0.001     (0)  
+[18O](0)      1.757e-16
+   O[18O]          1.753e-16   1.756e-16   -15.756   -15.755     0.001     (0)  
+   [18O]2          1.749e-19   1.752e-19   -18.757   -18.756     0.001     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
   [13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
-  [13C]H4(g)     -123.07   -125.93   -2.86  [13C]H4
+  [13C]H4(g)     -123.16   -126.02   -2.86  [13C]H4
   [13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
   [13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
   [14C][18O]2(g)  -19.78    -21.28   -1.50  [14C][18O]2
-  [14C]H4(g)     -134.00   -136.86   -2.86  [14C]H4
+  [14C]H4(g)     -134.08   -136.94   -2.86  [14C]H4
   [14C]O2(g)      -14.41    -15.88   -1.47  [14C]O2
   [14C]O[18O](g)  -16.79    -18.58   -1.79  [14C]O[18O]
-  [18O]2(g)       -16.51    -18.80   -2.29  [18O]2
+  [18O]2(g)       -16.47    -18.76   -2.29  [18O]2
   C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
   Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
   Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
@@ -41793,14 +41783,14 @@ O(0)          8.028e-14
   CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
   CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
   Calcite          -0.01     -8.49   -8.48  CaCO3
-  CH4(g)         -121.12   -123.98   -2.86  CH4
+  CH4(g)         -121.20   -124.06   -2.86  CH4
   CO2(g)           -1.53     -3.00   -1.47  CO2
   CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-  H2(g)           -36.34    -39.49   -3.15  H2
+  H2(g)           -36.36    -39.51   -3.15  H2
   H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
   H2O(g)           -1.51     -0.00    1.51  H2O
-  O2(g)           -10.51    -13.40   -2.89  O2
-  O[18O](g)       -13.21    -16.10   -2.89  O[18O]
+  O2(g)           -10.46    -13.36   -2.89  O2
+  O[18O](g)       -13.16    -16.06   -2.89  O[18O]
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -41864,13 +41854,13 @@ Calcite                                     2.51e-02
 
      R(18O)              	 1.99520e-03	        -4.9886  permil    
      R(13C)              	 1.11384e-02	        -3.7366  permil    
-     R(14C)              	 1.31588e-13	          11.19  pmc       
+     R(14C)              	 1.31587e-13	          11.19  pmc       
      R(18O) H2O(l)       	 1.99519e-03	        -4.9901  permil    
      R(18O) OH-          	 1.92123e-03	        -41.877  permil    
      R(18O) H3O+         	 2.04133e-03	         18.018  permil    
      R(18O) O2(aq)       	 1.99519e-03	        -4.9901  permil    
      R(13C) CO2(aq)      	 1.10587e-02	        -10.866  permil    
-     R(14C) CO2(aq)      	 1.29710e-13	         11.031  pmc       
+     R(14C) CO2(aq)      	 1.29709e-13	         11.031  pmc       
      R(18O) CO2(aq)      	 2.07916e-03	         36.884  permil    
      R(18O) HCO3-        	 1.99519e-03	        -4.9901  permil    
      R(13C) HCO3-        	 1.11549e-02	        -2.2611  permil    
@@ -41880,7 +41870,7 @@ Calcite                                     2.51e-02
      R(14C) CO3-2        	 1.31598e-13	         11.191  pmc       
      R(18O) Calcite      	 2.05264e-03	         23.656  permil    
      R(13C) Calcite      	 1.11770e-02	       -0.28493  permil    
-     R(14C) Calcite      	 1.32500e-13	         11.268  pmc       
+     R(14C) Calcite      	 1.32499e-13	         11.268  pmc       
 
 --------------------------------Isotope Alphas---------------------------------
 
@@ -41890,12 +41880,12 @@ Calcite                                     2.51e-02
 
 Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
 Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
-Alpha 18O O2(aq)/H2O(l)                           1   -2.2536e-09             0
+Alpha 18O O2(aq)/H2O(l)                           1   -2.2662e-09             0
 Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1   -3.6637e-12             0
+Alpha 18O HCO3-/H2O(l)                            1             0             0
 Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
 Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1   -1.6487e-09             0
+Alpha 18O CO3-2/H2O(l)                            1   -1.7143e-09             0
 Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
 Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
 Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
@@ -41915,14 +41905,14 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.989      Charge balance
-                                       pe  =  11.196      Adjusted to redox equilibrium
+                                       pe  =  11.203      Adjusted to redox equilibrium
                         Activity of water  =   0.998
                  Ionic strength (mol/kgw)  =   7.138e-03
                        Mass of water (kg)  =   9.971e-01
                  Total alkalinity (eq/kg)  =   4.902e-03
                        Total CO2 (mol/kg)  =   5.840e-03
                          Temperature (°C)  =  25.00
-                  Electrical balance (eq)  =   3.126e-13
+                  Electrical balance (eq)  =   3.399e-13
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
                                Iterations  =   2
                                   Total H  = 1.110126e+02
@@ -41937,7 +41927,7 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
    OH-             1.063e-07   9.713e-08    -6.973    -7.013    -0.039     (0)  
    H2O             5.556e+01   9.980e-01     1.745    -0.001     0.000     18.07
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -124.079  -124.079     0.001     (0)  
+   CH4             0.000e+00   0.000e+00  -124.133  -124.133     0.001     (0)  
 C(4)          5.840e-03
    HCO3-           4.704e-03   4.303e-03    -2.328    -2.366    -0.039     (0)  
    CO2             9.958e-04   9.974e-04    -3.002    -3.001     0.001     (0)  
@@ -41966,13 +41956,13 @@ Ca            2.451e-03
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    Ca[13C]O3       6.083e-08   6.093e-08    -7.216    -7.215     0.001     (0)  
    CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-H(0)          6.067e-40
-   H2              3.033e-40   3.038e-40   -39.518   -39.517     0.001     (0)  
-O(0)          9.016e-14
-   O2              4.490e-14   4.498e-14   -13.348   -13.347     0.001     (0)  
-   O[18O]          1.792e-16   1.795e-16   -15.747   -15.746     0.001     (0)  
+H(0)          5.880e-40
+   H2              2.940e-40   2.945e-40   -39.532   -39.531     0.001     (0)  
+O(0)          9.597e-14
+   O2              4.779e-14   4.787e-14   -13.321   -13.320     0.001     (0)  
+   O[18O]          1.907e-16   1.910e-16   -15.720   -15.719     0.001     (0)  
 [13C](-4)     0.000e+00
-   [13C]H4         0.000e+00   0.000e+00  -126.036  -126.035     0.001     (0)  
+   [13C]H4         0.000e+00   0.000e+00  -126.090  -126.089     0.001     (0)  
 [13C](4)      6.505e-05
    H[13C]O3-       5.247e-05   4.800e-05    -4.280    -4.319    -0.039     (0)  
    [13C]O2         1.101e-05   1.103e-05    -4.958    -4.957     0.001     (0)  
@@ -41992,7 +41982,7 @@ O(0)          9.016e-14
    H[13C]O[18O]2-   2.089e-10   1.911e-10    -9.680    -9.719    -0.039     (0)  
    [13C]O2[18O]-2   1.868e-10   1.308e-10    -9.729    -9.883    -0.155     (0)  
 [14C](-4)     0.000e+00
-   [14C]H4         0.000e+00   0.000e+00  -136.966  -136.966     0.001     (0)  
+   [14C]H4         0.000e+00   0.000e+00  -137.020  -137.020     0.001     (0)  
 [14C](4)      7.685e-16
    H[14C]O3-       6.208e-16   5.679e-16   -15.207   -15.246    -0.039     (0)  
    [14C]O2         1.292e-16   1.294e-16   -15.889   -15.888     0.001     (0)  
@@ -42020,23 +42010,23 @@ O(0)          9.016e-14
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-[18O](0)      1.795e-16
-   O[18O]          1.792e-16   1.795e-16   -15.747   -15.746     0.001     (0)  
-   [18O]2          1.787e-19   1.790e-19   -18.748   -18.747     0.001     (0)  
+[18O](0)      1.911e-16
+   O[18O]          1.907e-16   1.910e-16   -15.720   -15.719     0.001     (0)  
+   [18O]2          1.903e-19   1.906e-19   -18.721   -18.720     0.001     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
   [13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
-  [13C]H4(g)     -123.17   -126.03   -2.86  [13C]H4
+  [13C]H4(g)     -123.23   -126.09   -2.86  [13C]H4
   [13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
   [13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
   [14C][18O]2(g)  -19.78    -21.29   -1.50  [14C][18O]2
-  [14C]H4(g)     -134.11   -136.97   -2.86  [14C]H4
+  [14C]H4(g)     -134.16   -137.02   -2.86  [14C]H4
   [14C]O2(g)      -14.42    -15.89   -1.47  [14C]O2
   [14C]O[18O](g)  -16.80    -18.59   -1.79  [14C]O[18O]
-  [18O]2(g)       -16.46    -18.75   -2.29  [18O]2
+  [18O]2(g)       -16.43    -18.72   -2.29  [18O]2
   C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
   Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
   Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
@@ -42050,14 +42040,14 @@ O(0)          9.016e-14
   CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
   CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
   Calcite          -0.01     -8.49   -8.48  CaCO3
-  CH4(g)         -121.22   -124.08   -2.86  CH4
+  CH4(g)         -121.27   -124.13   -2.86  CH4
   CO2(g)           -1.53     -3.00   -1.47  CO2
   CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-  H2(g)           -36.37    -39.52   -3.15  H2
+  H2(g)           -36.38    -39.53   -3.15  H2
   H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
   H2O(g)           -1.51     -0.00    1.51  H2O
-  O2(g)           -10.45    -13.35   -2.89  O2
-  O[18O](g)       -13.15    -16.05   -2.89  O[18O]
+  O2(g)           -10.43    -13.32   -2.89  O2
+  O[18O](g)       -13.13    -16.02   -2.89  O[18O]
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -42121,7 +42111,7 @@ Calcite                                     2.56e-02
 
      R(18O)              	 1.99520e-03	        -4.9885  permil    
      R(13C)              	 1.11388e-02	        -3.6992  permil    
-     R(14C)              	 1.29493e-13	         11.012  pmc       
+     R(14C)              	 1.29492e-13	         11.012  pmc       
      R(18O) H2O(l)       	 1.99519e-03	          -4.99  permil    
      R(18O) OH-          	 1.92123e-03	        -41.877  permil    
      R(18O) H3O+         	 2.04133e-03	         18.018  permil    
@@ -42134,7 +42124,7 @@ Calcite                                     2.56e-02
      R(14C) HCO3-        	 1.29875e-13	         11.045  pmc       
      R(18O) CO3-2        	 1.99519e-03	          -4.99  permil    
      R(13C) CO3-2        	 1.11393e-02	        -3.6556  permil    
-     R(14C) CO3-2        	 1.29503e-13	         11.013  pmc       
+     R(14C) CO3-2        	 1.29502e-13	         11.013  pmc       
      R(18O) Calcite      	 2.05264e-03	         23.656  permil    
      R(13C) Calcite      	 1.11774e-02	       -0.24743  permil    
      R(14C) Calcite      	 1.30390e-13	         11.089  pmc       
@@ -42147,12 +42137,12 @@ Calcite                                     2.56e-02
 
 Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
 Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
-Alpha 18O O2(aq)/H2O(l)                           1   -2.2582e-09             0
+Alpha 18O O2(aq)/H2O(l)                           1   -2.2384e-09             0
 Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1   -4.3299e-12             0
+Alpha 18O HCO3-/H2O(l)                            1   -4.5519e-12             0
 Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
 Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1   -1.7258e-09             0
+Alpha 18O CO3-2/H2O(l)                            1   -1.7242e-09             0
 Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
 Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
 Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
@@ -42172,14 +42162,14 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.989      Charge balance
-                                       pe  =  11.199      Adjusted to redox equilibrium
+                                       pe  =  11.197      Adjusted to redox equilibrium
                         Activity of water  =   0.998
                  Ionic strength (mol/kgw)  =   7.138e-03
                        Mass of water (kg)  =   9.971e-01
                  Total alkalinity (eq/kg)  =   4.902e-03
                        Total CO2 (mol/kg)  =   5.840e-03
                          Temperature (°C)  =  25.00
-                  Electrical balance (eq)  =   3.126e-13
+                  Electrical balance (eq)  =   3.399e-13
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
                                Iterations  =   2
                                   Total H  = 1.110126e+02
@@ -42194,7 +42184,7 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
    OH-             1.063e-07   9.713e-08    -6.973    -7.013    -0.039     (0)  
    H2O             5.556e+01   9.980e-01     1.745    -0.001     0.000     18.07
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -124.103  -124.102     0.001     (0)  
+   CH4             0.000e+00   0.000e+00  -124.091  -124.090     0.001     (0)  
 C(4)          5.840e-03
    HCO3-           4.704e-03   4.303e-03    -2.328    -2.366    -0.039     (0)  
    CO2             9.958e-04   9.974e-04    -3.002    -3.001     0.001     (0)  
@@ -42223,13 +42213,13 @@ Ca            2.451e-03
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    Ca[13C]O3       6.083e-08   6.093e-08    -7.216    -7.215     0.001     (0)  
    CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-H(0)          5.985e-40
-   H2              2.992e-40   2.997e-40   -39.524   -39.523     0.001     (0)  
-O(0)          9.265e-14
-   O2              4.614e-14   4.622e-14   -13.336   -13.335     0.001     (0)  
-   O[18O]          1.841e-16   1.844e-16   -15.735   -15.734     0.001     (0)  
+H(0)          6.026e-40
+   H2              3.013e-40   3.018e-40   -39.521   -39.520     0.001     (0)  
+O(0)          9.140e-14
+   O2              4.552e-14   4.559e-14   -13.342   -13.341     0.001     (0)  
+   O[18O]          1.816e-16   1.819e-16   -15.741   -15.740     0.001     (0)  
 [13C](-4)     0.000e+00
-   [13C]H4         0.000e+00   0.000e+00  -126.059  -126.058     0.001     (0)  
+   [13C]H4         0.000e+00   0.000e+00  -126.047  -126.047     0.001     (0)  
 [13C](4)      6.505e-05
    H[13C]O3-       5.247e-05   4.800e-05    -4.280    -4.319    -0.039     (0)  
    [13C]O2         1.101e-05   1.103e-05    -4.958    -4.957     0.001     (0)  
@@ -42249,7 +42239,7 @@ O(0)          9.265e-14
    H[13C]O[18O]2-   2.089e-10   1.911e-10    -9.680    -9.719    -0.039     (0)  
    [13C]O2[18O]-2   1.868e-10   1.308e-10    -9.729    -9.883    -0.155     (0)  
 [14C](-4)     0.000e+00
-   [14C]H4         0.000e+00   0.000e+00  -136.997  -136.996     0.001     (0)  
+   [14C]H4         0.000e+00   0.000e+00  -136.985  -136.984     0.001     (0)  
 [14C](4)      7.562e-16
    H[14C]O3-       6.109e-16   5.589e-16   -15.214   -15.253    -0.039     (0)  
    [14C]O2         1.271e-16   1.273e-16   -15.896   -15.895     0.001     (0)  
@@ -42277,23 +42267,23 @@ O(0)          9.265e-14
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-[18O](0)      1.845e-16
-   O[18O]          1.841e-16   1.844e-16   -15.735   -15.734     0.001     (0)  
-   [18O]2          1.837e-19   1.840e-19   -18.736   -18.735     0.001     (0)  
+[18O](0)      1.820e-16
+   O[18O]          1.816e-16   1.819e-16   -15.741   -15.740     0.001     (0)  
+   [18O]2          1.812e-19   1.815e-19   -18.742   -18.741     0.001     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
   [13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
-  [13C]H4(g)     -123.20   -126.06   -2.86  [13C]H4
+  [13C]H4(g)     -123.19   -126.05   -2.86  [13C]H4
   [13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
   [13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
   [14C][18O]2(g)  -19.79    -21.30   -1.50  [14C][18O]2
-  [14C]H4(g)     -134.14   -137.00   -2.86  [14C]H4
+  [14C]H4(g)     -134.12   -136.98   -2.86  [14C]H4
   [14C]O2(g)      -14.43    -15.90   -1.47  [14C]O2
   [14C]O[18O](g)  -16.81    -18.60   -1.79  [14C]O[18O]
-  [18O]2(g)       -16.44    -18.74   -2.29  [18O]2
+  [18O]2(g)       -16.45    -18.74   -2.29  [18O]2
   C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
   Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
   Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
@@ -42307,14 +42297,14 @@ O(0)          9.265e-14
   CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
   CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
   Calcite          -0.01     -8.49   -8.48  CaCO3
-  CH4(g)         -121.24   -124.10   -2.86  CH4
+  CH4(g)         -121.23   -124.09   -2.86  CH4
   CO2(g)           -1.53     -3.00   -1.47  CO2
   CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
   H2(g)           -36.37    -39.52   -3.15  H2
   H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
   H2O(g)           -1.51     -0.00    1.51  H2O
-  O2(g)           -10.44    -13.34   -2.89  O2
-  O[18O](g)       -13.14    -16.04   -2.89  O[18O]
+  O2(g)           -10.45    -13.34   -2.89  O2
+  O[18O](g)       -13.15    -16.04   -2.89  O[18O]
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -42394,7 +42384,7 @@ Calcite                                     2.61e-02
      R(14C) CO3-2        	 1.27473e-13	         10.841  pmc       
      R(18O) Calcite      	 2.05264e-03	         23.657  permil    
      R(13C) Calcite      	 1.11778e-02	        -0.2111  permil    
-     R(14C) Calcite      	 1.28347e-13	         10.915  pmc       
+     R(14C) Calcite      	 1.28346e-13	         10.915  pmc       
 
 --------------------------------Isotope Alphas---------------------------------
 
@@ -42404,12 +42394,12 @@ Calcite                                     2.61e-02
 
 Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
 Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
-Alpha 18O O2(aq)/H2O(l)                           1   -2.2475e-09             0
+Alpha 18O O2(aq)/H2O(l)                           1   -2.2267e-09             0
 Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1   -6.1062e-12             0
+Alpha 18O HCO3-/H2O(l)                            1    -4.996e-12             0
 Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
 Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1   -1.7224e-09             0
+Alpha 18O CO3-2/H2O(l)                            1   -1.7882e-09             0
 Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
 Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
 Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
@@ -42429,14 +42419,14 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.989      Charge balance
-                                       pe  =  11.183      Adjusted to redox equilibrium
+                                       pe  =  11.181      Adjusted to redox equilibrium
                         Activity of water  =   0.998
                  Ionic strength (mol/kgw)  =   7.138e-03
                        Mass of water (kg)  =   9.971e-01
                  Total alkalinity (eq/kg)  =   4.902e-03
                        Total CO2 (mol/kg)  =   5.840e-03
                          Temperature (°C)  =  25.00
-                  Electrical balance (eq)  =   3.126e-13
+                  Electrical balance (eq)  =   3.399e-13
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
                                Iterations  =   2
                                   Total H  = 1.110126e+02
@@ -42451,7 +42441,7 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
    OH-             1.063e-07   9.713e-08    -6.973    -7.013    -0.039     (0)  
    H2O             5.556e+01   9.980e-01     1.745    -0.001     0.000     18.07
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -123.976  -123.976     0.001     (0)  
+   CH4             0.000e+00   0.000e+00  -123.961  -123.961     0.001     (0)  
 C(4)          5.840e-03
    HCO3-           4.704e-03   4.303e-03    -2.328    -2.366    -0.039     (0)  
    CO2             9.958e-04   9.974e-04    -3.002    -3.001     0.001     (0)  
@@ -42480,13 +42470,13 @@ Ca            2.451e-03
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    Ca[13C]O3       6.083e-08   6.093e-08    -7.216    -7.215     0.001     (0)  
    CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-H(0)          6.437e-40
-   H2              3.219e-40   3.224e-40   -39.492   -39.492     0.001     (0)  
-O(0)          8.008e-14
-   O2              3.988e-14   3.995e-14   -13.399   -13.399     0.001     (0)  
-   O[18O]          1.591e-16   1.594e-16   -15.798   -15.798     0.001     (0)  
+H(0)          6.493e-40
+   H2              3.246e-40   3.252e-40   -39.489   -39.488     0.001     (0)  
+O(0)          7.872e-14
+   O2              3.920e-14   3.927e-14   -13.407   -13.406     0.001     (0)  
+   O[18O]          1.564e-16   1.567e-16   -15.806   -15.805     0.001     (0)  
 [13C](-4)     0.000e+00
-   [13C]H4         0.000e+00   0.000e+00  -125.932  -125.932     0.001     (0)  
+   [13C]H4         0.000e+00   0.000e+00  -125.918  -125.917     0.001     (0)  
 [13C](4)      6.505e-05
    H[13C]O3-       5.247e-05   4.800e-05    -4.280    -4.319    -0.039     (0)  
    [13C]O2         1.101e-05   1.103e-05    -4.958    -4.957     0.001     (0)  
@@ -42506,7 +42496,7 @@ O(0)          8.008e-14
    H[13C]O[18O]2-   2.089e-10   1.911e-10    -9.680    -9.719    -0.039     (0)  
    [13C]O2[18O]-2   1.868e-10   1.308e-10    -9.729    -9.883    -0.155     (0)  
 [14C](-4)     0.000e+00
-   [14C]H4         0.000e+00   0.000e+00  -136.877  -136.876     0.001     (0)  
+   [14C]H4         0.000e+00   0.000e+00  -136.862  -136.861     0.001     (0)  
 [14C](4)      7.444e-16
    H[14C]O3-       6.013e-16   5.501e-16   -15.221   -15.260    -0.039     (0)  
    [14C]O2         1.251e-16   1.253e-16   -15.903   -15.902     0.001     (0)  
@@ -42534,23 +42524,23 @@ O(0)          8.008e-14
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-[18O](0)      1.595e-16
-   O[18O]          1.591e-16   1.594e-16   -15.798   -15.798     0.001     (0)  
-   [18O]2          1.588e-19   1.590e-19   -18.799   -18.799     0.001     (0)  
+[18O](0)      1.567e-16
+   O[18O]          1.564e-16   1.567e-16   -15.806   -15.805     0.001     (0)  
+   [18O]2          1.561e-19   1.563e-19   -18.807   -18.806     0.001     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
   [13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
-  [13C]H4(g)     -123.07   -125.93   -2.86  [13C]H4
+  [13C]H4(g)     -123.06   -125.92   -2.86  [13C]H4
   [13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
   [13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
   [14C][18O]2(g)  -19.80    -21.30   -1.50  [14C][18O]2
-  [14C]H4(g)     -134.02   -136.88   -2.86  [14C]H4
+  [14C]H4(g)     -134.00   -136.86   -2.86  [14C]H4
   [14C]O2(g)      -14.43    -15.90   -1.47  [14C]O2
   [14C]O[18O](g)  -16.81    -18.60   -1.79  [14C]O[18O]
-  [18O]2(g)       -16.51    -18.80   -2.29  [18O]2
+  [18O]2(g)       -16.52    -18.81   -2.29  [18O]2
   C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
   Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
   Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
@@ -42564,14 +42554,14 @@ O(0)          8.008e-14
   CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
   CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
   Calcite          -0.01     -8.49   -8.48  CaCO3
-  CH4(g)         -121.12   -123.98   -2.86  CH4
+  CH4(g)         -121.10   -123.96   -2.86  CH4
   CO2(g)           -1.53     -3.00   -1.47  CO2
   CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
   H2(g)           -36.34    -39.49   -3.15  H2
   H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
   H2O(g)           -1.51     -0.00    1.51  H2O
-  O2(g)           -10.51    -13.40   -2.89  O2
-  O[18O](g)       -13.21    -16.10   -2.89  O[18O]
+  O2(g)           -10.51    -13.41   -2.89  O2
+  O[18O](g)       -13.21    -16.11   -2.89  O[18O]
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -42661,12 +42651,12 @@ Calcite                                     2.66e-02
 
 Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
 Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
-Alpha 18O O2(aq)/H2O(l)                           1   -2.2539e-09             0
+Alpha 18O O2(aq)/H2O(l)                           1   -2.2655e-09             0
 Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
 Alpha 18O HCO3-/H2O(l)                            1   -7.2164e-12             0
 Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
 Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1   -1.7211e-09             0
+Alpha 18O CO3-2/H2O(l)                            1   -1.5831e-09             0
 Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
 Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
 Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
@@ -42686,14 +42676,14 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.989      Charge balance
-                                       pe  =  11.067      Adjusted to redox equilibrium
+                                       pe  =  11.084      Adjusted to redox equilibrium
                         Activity of water  =   0.998
                  Ionic strength (mol/kgw)  =   7.138e-03
                        Mass of water (kg)  =   9.971e-01
                  Total alkalinity (eq/kg)  =   4.902e-03
                        Total CO2 (mol/kg)  =   5.840e-03
                          Temperature (°C)  =  25.00
-                  Electrical balance (eq)  =   3.125e-13
+                  Electrical balance (eq)  =   3.398e-13
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
                                Iterations  =   2
                                   Total H  = 1.110126e+02
@@ -42708,7 +42698,7 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
    OH-             1.063e-07   9.713e-08    -6.973    -7.013    -0.039     (0)  
    H2O             5.556e+01   9.980e-01     1.745    -0.001     0.000     18.07
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -123.049  -123.048     0.001     (0)  
+   CH4             0.000e+00   0.000e+00  -123.187  -123.186     0.001     (0)  
 C(4)          5.840e-03
    HCO3-           4.704e-03   4.303e-03    -2.328    -2.366    -0.039     (0)  
    CO2             9.958e-04   9.974e-04    -3.002    -3.001     0.001     (0)  
@@ -42737,13 +42727,13 @@ Ca            2.451e-03
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    Ca[13C]O3       6.083e-08   6.093e-08    -7.216    -7.215     0.001     (0)  
    CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-H(0)          1.098e-39
-   H2              5.489e-40   5.498e-40   -39.261   -39.260     0.001     (0)  
-O(0)          2.754e-14
-   O2              1.371e-14   1.374e-14   -13.863   -13.862     0.001     (0)  
-   O[18O]          5.472e-17   5.481e-17   -16.262   -16.261     0.001     (0)  
+H(0)          1.014e-39
+   H2              5.069e-40   5.078e-40   -39.295   -39.294     0.001     (0)  
+O(0)          3.228e-14
+   O2              1.608e-14   1.610e-14   -13.794   -13.793     0.001     (0)  
+   O[18O]          6.415e-17   6.426e-17   -16.193   -16.192     0.001     (0)  
 [13C](-4)     0.000e+00
-   [13C]H4         0.000e+00   0.000e+00  -125.005  -125.005     0.001     (0)  
+   [13C]H4         0.000e+00   0.000e+00  -125.143  -125.143     0.001     (0)  
 [13C](4)      6.505e-05
    H[13C]O3-       5.247e-05   4.801e-05    -4.280    -4.319    -0.039     (0)  
    [13C]O2         1.101e-05   1.103e-05    -4.958    -4.957     0.001     (0)  
@@ -42763,7 +42753,7 @@ O(0)          2.754e-14
    H[13C]O[18O]2-   2.089e-10   1.911e-10    -9.680    -9.719    -0.039     (0)  
    [13C]O2[18O]-2   1.868e-10   1.309e-10    -9.729    -9.883    -0.155     (0)  
 [14C](-4)     0.000e+00
-   [14C]H4         0.000e+00   0.000e+00  -135.957  -135.956     0.001     (0)  
+   [14C]H4         0.000e+00   0.000e+00  -136.095  -136.094     0.001     (0)  
 [14C](4)      7.329e-16
    H[14C]O3-       5.920e-16   5.416e-16   -15.228   -15.266    -0.039     (0)  
    [14C]O2         1.232e-16   1.234e-16   -15.909   -15.909     0.001     (0)  
@@ -42772,7 +42762,7 @@ O(0)          2.754e-14
    H[14C]O[18O]O-   1.181e-18   1.081e-18   -17.928   -17.966    -0.039     (0)  
    H[14C]O2[18O]-   1.181e-18   1.081e-18   -17.928   -17.966    -0.039     (0)  
    Ca[14C]O3       6.853e-19   6.865e-19   -18.164   -18.163     0.001     (0)  
-   [14C]O[18O]     5.123e-19   5.131e-19   -18.291   -18.290     0.001     (0)  
+   [14C]O[18O]     5.122e-19   5.131e-19   -18.291   -18.290     0.001     (0)  
    [14C]O3-2       3.516e-19   2.463e-19   -18.454   -18.609    -0.155     (0)  
    CaH[14C]O2[18O]+   2.494e-20   2.288e-20   -19.603   -19.641    -0.037     (0)  
    CaH[14C][18O]O2+   2.494e-20   2.288e-20   -19.603   -19.641    -0.037     (0)  
@@ -42791,23 +42781,23 @@ O(0)          2.754e-14
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-[18O](0)      5.483e-17
-   O[18O]          5.472e-17   5.481e-17   -16.262   -16.261     0.001     (0)  
-   [18O]2          5.459e-20   5.468e-20   -19.263   -19.262     0.001     (0)  
+[18O](0)      6.428e-17
+   O[18O]          6.415e-17   6.426e-17   -16.193   -16.192     0.001     (0)  
+   [18O]2          6.400e-20   6.411e-20   -19.194   -19.193     0.001     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
   [13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
-  [13C]H4(g)     -122.14   -125.00   -2.86  [13C]H4
+  [13C]H4(g)     -122.28   -125.14   -2.86  [13C]H4
   [13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
   [13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
   [14C][18O]2(g)  -19.81    -21.31   -1.50  [14C][18O]2
-  [14C]H4(g)     -133.10   -135.96   -2.86  [14C]H4
+  [14C]H4(g)     -133.23   -136.09   -2.86  [14C]H4
   [14C]O2(g)      -14.44    -15.91   -1.47  [14C]O2
   [14C]O[18O](g)  -16.82    -18.61   -1.79  [14C]O[18O]
-  [18O]2(g)       -16.97    -19.26   -2.29  [18O]2
+  [18O]2(g)       -16.90    -19.19   -2.29  [18O]2
   C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
   Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
   Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
@@ -42821,14 +42811,14 @@ O(0)          2.754e-14
   CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
   CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
   Calcite          -0.01     -8.49   -8.48  CaCO3
-  CH4(g)         -120.19   -123.05   -2.86  CH4
+  CH4(g)         -120.33   -123.19   -2.86  CH4
   CO2(g)           -1.53     -3.00   -1.47  CO2
   CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-  H2(g)           -36.11    -39.26   -3.15  H2
+  H2(g)           -36.14    -39.29   -3.15  H2
   H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
   H2O(g)           -1.51     -0.00    1.51  H2O
-  O2(g)           -10.97    -13.86   -2.89  O2
-  O[18O](g)       -13.67    -16.56   -2.89  O[18O]
+  O2(g)           -10.90    -13.79   -2.89  O2
+  O[18O](g)       -13.60    -16.49   -2.89  O[18O]
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -42918,12 +42908,12 @@ Calcite                                     2.71e-02
 
 Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
 Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
-Alpha 18O O2(aq)/H2O(l)                           1    -2.246e-09             0
+Alpha 18O O2(aq)/H2O(l)                           1   -2.2584e-09             0
 Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1   -2.2204e-13             0
+Alpha 18O HCO3-/H2O(l)                            1   -4.4409e-13             0
 Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
 Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1   -1.5489e-09             0
+Alpha 18O CO3-2/H2O(l)                            1   -1.5481e-09             0
 Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
 Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
 Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
@@ -42943,14 +42933,14 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.989      Charge balance
-                                       pe  =  10.853      Adjusted to redox equilibrium
+                                       pe  =  11.034      Adjusted to redox equilibrium
                         Activity of water  =   0.998
                  Ionic strength (mol/kgw)  =   7.138e-03
                        Mass of water (kg)  =   9.971e-01
                  Total alkalinity (eq/kg)  =   4.902e-03
                        Total CO2 (mol/kg)  =   5.840e-03
                          Temperature (°C)  =  25.00
-                  Electrical balance (eq)  =   3.125e-13
+                  Electrical balance (eq)  =   3.398e-13
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
                                Iterations  =   2
                                   Total H  = 1.110126e+02
@@ -42965,7 +42955,7 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
    OH-             1.063e-07   9.713e-08    -6.973    -7.013    -0.039     (0)  
    H2O             5.556e+01   9.980e-01     1.745    -0.001     0.000     18.07
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -121.334  -121.333     0.001     (0)  
+   CH4             0.000e+00   0.000e+00  -122.786  -122.785     0.001     (0)  
 C(4)          5.840e-03
    HCO3-           4.704e-03   4.303e-03    -2.328    -2.366    -0.039     (0)  
    CO2             9.958e-04   9.974e-04    -3.002    -3.001     0.001     (0)  
@@ -42994,13 +42984,13 @@ Ca            2.451e-03
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    Ca[13C]O3       6.083e-08   6.093e-08    -7.216    -7.215     0.001     (0)  
    CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-H(0)          2.946e-39
-   H2              1.473e-39   1.475e-39   -38.832   -38.831     0.001     (0)  
-O(0)          3.823e-15
-   O2              1.904e-15   1.907e-15   -14.720   -14.720     0.001     (0)  
-   O[18O]          7.598e-18   7.611e-18   -17.119   -17.119     0.001     (0)  
+H(0)          1.277e-39
+   H2              6.385e-40   6.396e-40   -39.195   -39.194     0.001     (0)  
+O(0)          2.035e-14
+   O2              1.013e-14   1.015e-14   -13.994   -13.994     0.001     (0)  
+   O[18O]          4.043e-17   4.050e-17   -16.393   -16.393     0.001     (0)  
 [13C](-4)     0.000e+00
-   [13C]H4         0.000e+00   0.000e+00  -123.290  -123.290     0.001     (0)  
+   [13C]H4         0.000e+00   0.000e+00  -124.742  -124.742     0.001     (0)  
 [13C](4)      6.506e-05
    H[13C]O3-       5.247e-05   4.801e-05    -4.280    -4.319    -0.039     (0)  
    [13C]O2         1.101e-05   1.103e-05    -4.958    -4.957     0.001     (0)  
@@ -43020,7 +43010,7 @@ O(0)          3.823e-15
    H[13C]O[18O]2-   2.089e-10   1.911e-10    -9.680    -9.719    -0.039     (0)  
    [13C]O2[18O]-2   1.868e-10   1.309e-10    -9.729    -9.883    -0.155     (0)  
 [14C](-4)     0.000e+00
-   [14C]H4         0.000e+00   0.000e+00  -134.248  -134.248     0.001     (0)  
+   [14C]H4         0.000e+00   0.000e+00  -135.700  -135.700     0.001     (0)  
 [14C](4)      7.218e-16
    H[14C]O3-       5.830e-16   5.334e-16   -15.234   -15.273    -0.039     (0)  
    [14C]O2         1.213e-16   1.215e-16   -15.916   -15.915     0.001     (0)  
@@ -43048,23 +43038,23 @@ O(0)          3.823e-15
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-[18O](0)      7.613e-18
-   O[18O]          7.598e-18   7.611e-18   -17.119   -17.119     0.001     (0)  
-   [18O]2          7.580e-21   7.592e-21   -20.120   -20.120     0.001     (0)  
+[18O](0)      4.051e-17
+   O[18O]          4.043e-17   4.050e-17   -16.393   -16.393     0.001     (0)  
+   [18O]2          4.033e-20   4.040e-20   -19.394   -19.394     0.001     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
   [13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
-  [13C]H4(g)     -120.43   -123.29   -2.86  [13C]H4
+  [13C]H4(g)     -121.88   -124.74   -2.86  [13C]H4
   [13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
   [13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
   [14C][18O]2(g)  -19.81    -21.32   -1.50  [14C][18O]2
-  [14C]H4(g)     -131.39   -134.25   -2.86  [14C]H4
+  [14C]H4(g)     -132.84   -135.70   -2.86  [14C]H4
   [14C]O2(g)      -14.45    -15.92   -1.47  [14C]O2
   [14C]O[18O](g)  -16.83    -18.62   -1.79  [14C]O[18O]
-  [18O]2(g)       -17.83    -20.12   -2.29  [18O]2
+  [18O]2(g)       -17.10    -19.39   -2.29  [18O]2
   C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
   Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
   Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
@@ -43078,14 +43068,14 @@ O(0)          3.823e-15
   CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
   CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
   Calcite          -0.01     -8.49   -8.48  CaCO3
-  CH4(g)         -118.47   -121.33   -2.86  CH4
+  CH4(g)         -119.93   -122.79   -2.86  CH4
   CO2(g)           -1.53     -3.00   -1.47  CO2
   CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-  H2(g)           -35.68    -38.83   -3.15  H2
+  H2(g)           -36.04    -39.19   -3.15  H2
   H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
   H2O(g)           -1.51     -0.00    1.51  H2O
-  O2(g)           -11.83    -14.72   -2.89  O2
-  O[18O](g)       -14.53    -17.42   -2.89  O[18O]
+  O2(g)           -11.10    -13.99   -2.89  O2
+  O[18O](g)       -13.80    -16.69   -2.89  O[18O]
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -43175,12 +43165,12 @@ Calcite                                     2.76e-02
 
 Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
 Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
-Alpha 18O O2(aq)/H2O(l)                           1   -2.2558e-09             0
+Alpha 18O O2(aq)/H2O(l)                           1   -2.2364e-09             0
 Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1   -1.5543e-12             0
+Alpha 18O HCO3-/H2O(l)                            1   -6.1062e-12             0
 Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
 Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1   -1.6396e-09             0
+Alpha 18O CO3-2/H2O(l)                            1    -1.572e-09             0
 Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
 Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
 Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
@@ -43200,14 +43190,14 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.989      Charge balance
-                                       pe  =  11.471      Adjusted to redox equilibrium
+                                       pe  =  11.070      Adjusted to redox equilibrium
                         Activity of water  =   0.998
                  Ionic strength (mol/kgw)  =   7.138e-03
                        Mass of water (kg)  =   9.971e-01
                  Total alkalinity (eq/kg)  =   4.902e-03
                        Total CO2 (mol/kg)  =   5.840e-03
                          Temperature (°C)  =  25.00
-                  Electrical balance (eq)  =   3.126e-13
+                  Electrical balance (eq)  =   3.398e-13
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
                                Iterations  =   2
                                   Total H  = 1.110126e+02
@@ -43222,7 +43212,7 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
    OH-             1.063e-07   9.713e-08    -6.973    -7.013    -0.039     (0)  
    H2O             5.556e+01   9.980e-01     1.745    -0.001     0.000     18.07
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -126.284  -126.283     0.001     (0)  
+   CH4             0.000e+00   0.000e+00  -123.072  -123.072     0.001     (0)  
 C(4)          5.840e-03
    HCO3-           4.704e-03   4.303e-03    -2.328    -2.366    -0.039     (0)  
    CO2             9.958e-04   9.974e-04    -3.002    -3.001     0.001     (0)  
@@ -43251,13 +43241,13 @@ Ca            2.451e-03
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    Ca[13C]O3       6.084e-08   6.094e-08    -7.216    -7.215     0.001     (0)  
    CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-H(0)          0.000e+00
-   H2              0.000e+00   0.000e+00   -40.069   -40.068     0.001     (0)  
-O(0)          1.141e-12
-   O2              5.681e-13   5.691e-13   -12.246   -12.245     0.001     (0)  
-   O[18O]          2.267e-15   2.271e-15   -14.645   -14.644     0.001     (0)  
+H(0)          1.083e-39
+   H2              5.416e-40   5.425e-40   -39.266   -39.266     0.001     (0)  
+O(0)          2.828e-14
+   O2              1.409e-14   1.411e-14   -13.851   -13.850     0.001     (0)  
+   O[18O]          5.621e-17   5.630e-17   -16.250   -16.249     0.001     (0)  
 [13C](-4)     0.000e+00
-   [13C]H4         0.000e+00   0.000e+00  -128.240  -128.239     0.001     (0)  
+   [13C]H4         0.000e+00   0.000e+00  -125.029  -125.028     0.001     (0)  
 [13C](4)      6.506e-05
    H[13C]O3-       5.248e-05   4.801e-05    -4.280    -4.319    -0.039     (0)  
    [13C]O2         1.101e-05   1.103e-05    -4.958    -4.957     0.001     (0)  
@@ -43277,7 +43267,7 @@ O(0)          1.141e-12
    H[13C]O[18O]2-   2.089e-10   1.911e-10    -9.680    -9.719    -0.039     (0)  
    [13C]O2[18O]-2   1.868e-10   1.309e-10    -9.729    -9.883    -0.155     (0)  
 [14C](-4)     0.000e+00
-   [14C]H4         0.000e+00   0.000e+00  -139.204  -139.204     0.001     (0)  
+   [14C]H4         0.000e+00   0.000e+00  -135.993  -135.992     0.001     (0)  
 [14C](4)      7.109e-16
    H[14C]O3-       5.743e-16   5.254e-16   -15.241   -15.280    -0.039     (0)  
    [14C]O2         1.195e-16   1.197e-16   -15.923   -15.922     0.001     (0)  
@@ -43305,23 +43295,23 @@ O(0)          1.141e-12
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-[18O](0)      2.272e-15
-   O[18O]          2.267e-15   2.271e-15   -14.645   -14.644     0.001     (0)  
-   [18O]2          2.262e-18   2.265e-18   -17.646   -17.645     0.001     (0)  
+[18O](0)      5.632e-17
+   O[18O]          5.621e-17   5.630e-17   -16.250   -16.249     0.001     (0)  
+   [18O]2          5.607e-20   5.617e-20   -19.251   -19.251     0.001     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
   [13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
-  [13C]H4(g)     -125.38   -128.24   -2.86  [13C]H4
+  [13C]H4(g)     -122.17   -125.03   -2.86  [13C]H4
   [13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
   [13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
   [14C][18O]2(g)  -19.82    -21.32   -1.50  [14C][18O]2
-  [14C]H4(g)     -136.34   -139.20   -2.86  [14C]H4
+  [14C]H4(g)     -133.13   -135.99   -2.86  [14C]H4
   [14C]O2(g)      -14.45    -15.92   -1.47  [14C]O2
   [14C]O[18O](g)  -16.83    -18.62   -1.79  [14C]O[18O]
-  [18O]2(g)       -15.35    -17.64   -2.29  [18O]2
+  [18O]2(g)       -16.96    -19.25   -2.29  [18O]2
   C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
   Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
   Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
@@ -43335,14 +43325,14 @@ O(0)          1.141e-12
   CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
   CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
   Calcite          -0.01     -8.49   -8.48  CaCO3
-  CH4(g)         -123.42   -126.28   -2.86  CH4
+  CH4(g)         -120.21   -123.07   -2.86  CH4
   CO2(g)           -1.53     -3.00   -1.47  CO2
   CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-  H2(g)           -36.92    -40.07   -3.15  H2
+  H2(g)           -36.12    -39.27   -3.15  H2
   H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
   H2O(g)           -1.51     -0.00    1.51  H2O
-  O2(g)            -9.35    -12.24   -2.89  O2
-  O[18O](g)       -12.05    -14.94   -2.89  O[18O]
+  O2(g)           -10.96    -13.85   -2.89  O2
+  O[18O](g)       -13.66    -16.55   -2.89  O[18O]
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -43432,12 +43422,12 @@ Calcite                                     2.81e-02
 
 Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
 Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
-Alpha 18O O2(aq)/H2O(l)                           1   -2.2532e-09             0
+Alpha 18O O2(aq)/H2O(l)                           1   -2.2657e-09             0
 Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1   -7.2164e-12             0
+Alpha 18O HCO3-/H2O(l)                            1    2.2204e-13             0
 Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
 Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1    -1.685e-09             0
+Alpha 18O CO3-2/H2O(l)                            1   -1.5477e-09             0
 Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
 Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
 Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
@@ -43457,14 +43447,14 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.989      Charge balance
-                                       pe  =  11.472      Adjusted to redox equilibrium
+                                       pe  =  11.114      Adjusted to redox equilibrium
                         Activity of water  =   0.998
                  Ionic strength (mol/kgw)  =   7.138e-03
                        Mass of water (kg)  =   9.971e-01
                  Total alkalinity (eq/kg)  =   4.902e-03
                        Total CO2 (mol/kg)  =   5.840e-03
                          Temperature (°C)  =  25.00
-                  Electrical balance (eq)  =   3.125e-13
+                  Electrical balance (eq)  =   3.398e-13
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
                                Iterations  =   2
                                   Total H  = 1.110126e+02
@@ -43479,7 +43469,7 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
    OH-             1.063e-07   9.713e-08    -6.973    -7.013    -0.039     (0)  
    H2O             5.556e+01   9.980e-01     1.745    -0.001     0.000     18.07
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -126.291  -126.290     0.001     (0)  
+   CH4             0.000e+00   0.000e+00  -123.420  -123.419     0.001     (0)  
 C(4)          5.840e-03
    HCO3-           4.704e-03   4.303e-03    -2.328    -2.366    -0.039     (0)  
    CO2             9.958e-04   9.974e-04    -3.002    -3.001     0.001     (0)  
@@ -43508,13 +43498,13 @@ Ca            2.451e-03
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    Ca[13C]O3       6.084e-08   6.094e-08    -7.216    -7.215     0.001     (0)  
    CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-H(0)          0.000e+00
-   H2              0.000e+00   0.000e+00   -40.071   -40.070     0.001     (0)  
-O(0)          1.150e-12
-   O2              5.728e-13   5.738e-13   -12.242   -12.241     0.001     (0)  
-   O[18O]          2.286e-15   2.290e-15   -14.641   -14.640     0.001     (0)  
+H(0)          8.867e-40
+   H2              4.433e-40   4.441e-40   -39.353   -39.353     0.001     (0)  
+O(0)          4.221e-14
+   O2              2.102e-14   2.105e-14   -13.677   -13.677     0.001     (0)  
+   O[18O]          8.388e-17   8.401e-17   -16.076   -16.076     0.001     (0)  
 [13C](-4)     0.000e+00
-   [13C]H4         0.000e+00   0.000e+00  -128.247  -128.246     0.001     (0)  
+   [13C]H4         0.000e+00   0.000e+00  -125.376  -125.375     0.001     (0)  
 [13C](4)      6.506e-05
    H[13C]O3-       5.248e-05   4.801e-05    -4.280    -4.319    -0.039     (0)  
    [13C]O2         1.101e-05   1.103e-05    -4.958    -4.957     0.001     (0)  
@@ -43534,7 +43524,7 @@ O(0)          1.150e-12
    H[13C]O[18O]2-   2.089e-10   1.911e-10    -9.680    -9.719    -0.039     (0)  
    [13C]O2[18O]-2   1.868e-10   1.309e-10    -9.729    -9.883    -0.155     (0)  
 [14C](-4)     0.000e+00
-   [14C]H4         0.000e+00   0.000e+00  -139.218  -139.217     0.001     (0)  
+   [14C]H4         0.000e+00   0.000e+00  -136.347  -136.347     0.001     (0)  
 [14C](4)      7.005e-16
    H[14C]O3-       5.658e-16   5.177e-16   -15.247   -15.286    -0.039     (0)  
    [14C]O2         1.177e-16   1.179e-16   -15.929   -15.928     0.001     (0)  
@@ -43562,23 +43552,23 @@ O(0)          1.150e-12
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-[18O](0)      2.290e-15
-   O[18O]          2.286e-15   2.290e-15   -14.641   -14.640     0.001     (0)  
-   [18O]2          2.280e-18   2.284e-18   -17.642   -17.641     0.001     (0)  
+[18O](0)      8.404e-17
+   O[18O]          8.388e-17   8.401e-17   -16.076   -16.076     0.001     (0)  
+   [18O]2          8.367e-20   8.381e-20   -19.077   -19.077     0.001     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
   [13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
-  [13C]H4(g)     -125.39   -128.25   -2.86  [13C]H4
+  [13C]H4(g)     -122.52   -125.38   -2.86  [13C]H4
   [13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
   [13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
   [14C][18O]2(g)  -19.82    -21.33   -1.50  [14C][18O]2
-  [14C]H4(g)     -136.36   -139.22   -2.86  [14C]H4
+  [14C]H4(g)     -133.49   -136.35   -2.86  [14C]H4
   [14C]O2(g)      -14.46    -15.93   -1.47  [14C]O2
   [14C]O[18O](g)  -16.84    -18.63   -1.79  [14C]O[18O]
-  [18O]2(g)       -15.35    -17.64   -2.29  [18O]2
+  [18O]2(g)       -16.79    -19.08   -2.29  [18O]2
   C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
   Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
   Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
@@ -43592,14 +43582,14 @@ O(0)          1.150e-12
   CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
   CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
   Calcite          -0.01     -8.49   -8.48  CaCO3
-  CH4(g)         -123.43   -126.29   -2.86  CH4
+  CH4(g)         -120.56   -123.42   -2.86  CH4
   CO2(g)           -1.53     -3.00   -1.47  CO2
   CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-  H2(g)           -36.92    -40.07   -3.15  H2
+  H2(g)           -36.20    -39.35   -3.15  H2
   H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
   H2O(g)           -1.51     -0.00    1.51  H2O
-  O2(g)            -9.35    -12.24   -2.89  O2
-  O[18O](g)       -12.05    -14.94   -2.89  O[18O]
+  O2(g)           -10.78    -13.68   -2.89  O2
+  O[18O](g)       -13.48    -16.38   -2.89  O[18O]
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -43689,12 +43679,12 @@ Calcite                                     2.86e-02
 
 Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
 Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
-Alpha 18O O2(aq)/H2O(l)                           1   -2.2382e-09             0
+Alpha 18O O2(aq)/H2O(l)                           1   -2.2519e-09             0
 Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1   -6.6613e-13             0
+Alpha 18O HCO3-/H2O(l)                            1   -1.5543e-12             0
 Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
 Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1   -1.6469e-09             0
+Alpha 18O CO3-2/H2O(l)                            1   -1.7147e-09             0
 Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
 Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
 Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
@@ -43714,14 +43704,14 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.989      Charge balance
-                                       pe  =  11.470      Adjusted to redox equilibrium
+                                       pe  =  11.008      Adjusted to redox equilibrium
                         Activity of water  =   0.998
                  Ionic strength (mol/kgw)  =   7.138e-03
                        Mass of water (kg)  =   9.971e-01
                  Total alkalinity (eq/kg)  =   4.902e-03
                        Total CO2 (mol/kg)  =   5.840e-03
                          Temperature (°C)  =  25.00
-                  Electrical balance (eq)  =   3.125e-13
+                  Electrical balance (eq)  =   3.398e-13
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
                                Iterations  =   2
                                   Total H  = 1.110126e+02
@@ -43736,7 +43726,7 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
    OH-             1.063e-07   9.713e-08    -6.973    -7.013    -0.039     (0)  
    H2O             5.556e+01   9.980e-01     1.745    -0.001     0.000     18.07
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -126.270  -126.269     0.001     (0)  
+   CH4             0.000e+00   0.000e+00  -122.575  -122.574     0.001     (0)  
 C(4)          5.840e-03
    HCO3-           4.704e-03   4.303e-03    -2.328    -2.366    -0.039     (0)  
    CO2             9.958e-04   9.974e-04    -3.002    -3.001     0.001     (0)  
@@ -43765,13 +43755,13 @@ Ca            2.451e-03
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    Ca[13C]O3       6.084e-08   6.094e-08    -7.216    -7.215     0.001     (0)  
    CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-H(0)          0.000e+00
-   H2              0.000e+00   0.000e+00   -40.066   -40.065     0.001     (0)  
-O(0)          1.123e-12
-   O2              5.593e-13   5.602e-13   -12.252   -12.252     0.001     (0)  
-   O[18O]          2.232e-15   2.235e-15   -14.651   -14.651     0.001     (0)  
+H(0)          1.442e-39
+   H2              7.211e-40   7.222e-40   -39.142   -39.141     0.001     (0)  
+O(0)          1.596e-14
+   O2              7.946e-15   7.959e-15   -14.100   -14.099     0.001     (0)  
+   O[18O]          3.171e-17   3.176e-17   -16.499   -16.498     0.001     (0)  
 [13C](-4)     0.000e+00
-   [13C]H4         0.000e+00   0.000e+00  -128.226  -128.225     0.001     (0)  
+   [13C]H4         0.000e+00   0.000e+00  -124.531  -124.531     0.001     (0)  
 [13C](4)      6.506e-05
    H[13C]O3-       5.248e-05   4.801e-05    -4.280    -4.319    -0.039     (0)  
    [13C]O2         1.101e-05   1.103e-05    -4.958    -4.957     0.001     (0)  
@@ -43791,7 +43781,7 @@ O(0)          1.123e-12
    H[13C]O[18O]2-   2.089e-10   1.911e-10    -9.680    -9.719    -0.039     (0)  
    [13C]O2[18O]-2   1.868e-10   1.309e-10    -9.729    -9.883    -0.155     (0)  
 [14C](-4)     0.000e+00
-   [14C]H4         0.000e+00   0.000e+00  -139.204  -139.203     0.001     (0)  
+   [14C]H4         0.000e+00   0.000e+00  -135.509  -135.508     0.001     (0)  
 [14C](4)      6.903e-16
    H[14C]O3-       5.576e-16   5.101e-16   -15.254   -15.292    -0.039     (0)  
    [14C]O2         1.160e-16   1.162e-16   -15.935   -15.935     0.001     (0)  
@@ -43819,23 +43809,23 @@ O(0)          1.123e-12
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-[18O](0)      2.236e-15
-   O[18O]          2.232e-15   2.235e-15   -14.651   -14.651     0.001     (0)  
-   [18O]2          2.226e-18   2.230e-18   -17.652   -17.652     0.001     (0)  
+[18O](0)      3.177e-17
+   O[18O]          3.171e-17   3.176e-17   -16.499   -16.498     0.001     (0)  
+   [18O]2          3.163e-20   3.168e-20   -19.500   -19.499     0.001     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
   [13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
-  [13C]H4(g)     -125.37   -128.23   -2.86  [13C]H4
+  [13C]H4(g)     -121.67   -124.53   -2.86  [13C]H4
   [13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
   [13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
   [14C][18O]2(g)  -19.83    -21.33   -1.50  [14C][18O]2
-  [14C]H4(g)     -136.34   -139.20   -2.86  [14C]H4
+  [14C]H4(g)     -132.65   -135.51   -2.86  [14C]H4
   [14C]O2(g)      -14.47    -15.93   -1.47  [14C]O2
   [14C]O[18O](g)  -16.85    -18.63   -1.79  [14C]O[18O]
-  [18O]2(g)       -15.36    -17.65   -2.29  [18O]2
+  [18O]2(g)       -17.21    -19.50   -2.29  [18O]2
   C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
   Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
   Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
@@ -43849,14 +43839,14 @@ O(0)          1.123e-12
   CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
   CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
   Calcite          -0.01     -8.49   -8.48  CaCO3
-  CH4(g)         -123.41   -126.27   -2.86  CH4
+  CH4(g)         -119.71   -122.57   -2.86  CH4
   CO2(g)           -1.53     -3.00   -1.47  CO2
   CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-  H2(g)           -36.92    -40.07   -3.15  H2
+  H2(g)           -35.99    -39.14   -3.15  H2
   H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
   H2O(g)           -1.51     -0.00    1.51  H2O
-  O2(g)            -9.36    -12.25   -2.89  O2
-  O[18O](g)       -12.06    -14.95   -2.89  O[18O]
+  O2(g)           -11.21    -14.10   -2.89  O2
+  O[18O](g)       -13.91    -16.80   -2.89  O[18O]
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -43926,7 +43916,7 @@ Calcite                                     2.91e-02
      R(18O) H3O+         	 2.04133e-03	         18.019  permil    
      R(18O) O2(aq)       	 1.99520e-03	         -4.989  permil    
      R(13C) CO2(aq)      	 1.10617e-02	        -10.599  permil    
-     R(14C) CO2(aq)      	 1.14845e-13	         9.7667  pmc       
+     R(14C) CO2(aq)      	 1.14845e-13	         9.7666  pmc       
      R(18O) CO2(aq)      	 2.07916e-03	         36.885  permil    
      R(18O) HCO3-        	 1.99520e-03	         -4.989  permil    
      R(13C) HCO3-        	 1.11579e-02	        -1.9917  permil    
@@ -43946,12 +43936,12 @@ Calcite                                     2.91e-02
 
 Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
 Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
-Alpha 18O O2(aq)/H2O(l)                           1   -2.2455e-09             0
+Alpha 18O O2(aq)/H2O(l)                           1   -2.2914e-09             0
 Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1   -3.8858e-12             0
+Alpha 18O HCO3-/H2O(l)                            1   -4.4409e-13             0
 Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
 Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1   -1.6968e-09             0
+Alpha 18O CO3-2/H2O(l)                            1   -1.6291e-09             0
 Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
 Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
 Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
@@ -43971,14 +43961,14 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.989      Charge balance
-                                       pe  =  11.468      Adjusted to redox equilibrium
+                                       pe  =  10.916      Adjusted to redox equilibrium
                         Activity of water  =   0.998
                  Ionic strength (mol/kgw)  =   7.138e-03
                        Mass of water (kg)  =   9.971e-01
                  Total alkalinity (eq/kg)  =   4.902e-03
                        Total CO2 (mol/kg)  =   5.840e-03
                          Temperature (°C)  =  25.00
-                  Electrical balance (eq)  =   3.125e-13
+                  Electrical balance (eq)  =   3.398e-13
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
                                Iterations  =   2
                                   Total H  = 1.110126e+02
@@ -43993,7 +43983,7 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
    OH-             1.063e-07   9.713e-08    -6.973    -7.013    -0.039     (0)  
    H2O             5.556e+01   9.980e-01     1.745    -0.001     0.000     18.07
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -126.258  -126.257     0.001     (0)  
+   CH4             0.000e+00   0.000e+00  -121.838  -121.837     0.001     (0)  
 C(4)          5.840e-03
    HCO3-           4.704e-03   4.303e-03    -2.328    -2.366    -0.039     (0)  
    CO2             9.958e-04   9.974e-04    -3.002    -3.001     0.001     (0)  
@@ -44022,13 +44012,13 @@ Ca            2.451e-03
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    Ca[13C]O3       6.084e-08   6.094e-08    -7.216    -7.215     0.001     (0)  
    CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-H(0)          0.000e+00
-   H2              0.000e+00   0.000e+00   -40.063   -40.062     0.001     (0)  
-O(0)          1.107e-12
-   O2              5.515e-13   5.524e-13   -12.258   -12.258     0.001     (0)  
-   O[18O]          2.201e-15   2.204e-15   -14.657   -14.657     0.001     (0)  
+H(0)          2.205e-39
+   H2              1.102e-39   1.104e-39   -38.958   -38.957     0.001     (0)  
+O(0)          6.827e-15
+   O2              3.400e-15   3.405e-15   -14.469   -14.468     0.001     (0)  
+   O[18O]          1.357e-17   1.359e-17   -16.868   -16.867     0.001     (0)  
 [13C](-4)     0.000e+00
-   [13C]H4         0.000e+00   0.000e+00  -128.214  -128.213     0.001     (0)  
+   [13C]H4         0.000e+00   0.000e+00  -123.794  -123.793     0.001     (0)  
 [13C](4)      6.506e-05
    H[13C]O3-       5.248e-05   4.801e-05    -4.280    -4.319    -0.039     (0)  
    [13C]O2         1.102e-05   1.103e-05    -4.958    -4.957     0.001     (0)  
@@ -44048,7 +44038,7 @@ O(0)          1.107e-12
    H[13C]O[18O]2-   2.089e-10   1.911e-10    -9.680    -9.719    -0.039     (0)  
    [13C]O2[18O]-2   1.868e-10   1.309e-10    -9.729    -9.883    -0.155     (0)  
 [14C](-4)     0.000e+00
-   [14C]H4         0.000e+00   0.000e+00  -139.198  -139.197     0.001     (0)  
+   [14C]H4         0.000e+00   0.000e+00  -134.778  -134.777     0.001     (0)  
 [14C](4)      6.804e-16
    H[14C]O3-       5.496e-16   5.028e-16   -15.260   -15.299    -0.039     (0)  
    [14C]O2         1.144e-16   1.146e-16   -15.942   -15.941     0.001     (0)  
@@ -44056,7 +44046,7 @@ O(0)          1.107e-12
    H[14C][18O]O2-   1.097e-18   1.003e-18   -17.960   -17.999    -0.039     (0)  
    H[14C]O[18O]O-   1.097e-18   1.003e-18   -17.960   -17.999    -0.039     (0)  
    H[14C]O2[18O]-   1.097e-18   1.003e-18   -17.960   -17.999    -0.039     (0)  
-   Ca[14C]O3       6.363e-19   6.373e-19   -18.196   -18.196     0.001     (0)  
+   Ca[14C]O3       6.362e-19   6.373e-19   -18.196   -18.196     0.001     (0)  
    [14C]O[18O]     4.756e-19   4.763e-19   -18.323   -18.322     0.001     (0)  
    [14C]O3-2       3.264e-19   2.286e-19   -18.486   -18.641    -0.155     (0)  
    CaH[14C]O2[18O]+   2.316e-20   2.124e-20   -19.635   -19.673    -0.037     (0)  
@@ -44076,23 +44066,23 @@ O(0)          1.107e-12
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-[18O](0)      2.205e-15
-   O[18O]          2.201e-15   2.204e-15   -14.657   -14.657     0.001     (0)  
-   [18O]2          2.195e-18   2.199e-18   -17.658   -17.658     0.001     (0)  
+[18O](0)      1.359e-17
+   O[18O]          1.357e-17   1.359e-17   -16.868   -16.867     0.001     (0)  
+   [18O]2          1.353e-20   1.356e-20   -19.869   -19.868     0.001     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
   [13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
-  [13C]H4(g)     -125.35   -128.21   -2.86  [13C]H4
+  [13C]H4(g)     -120.93   -123.79   -2.86  [13C]H4
   [13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
   [13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
   [14C][18O]2(g)  -19.84    -21.34   -1.50  [14C][18O]2
-  [14C]H4(g)     -136.34   -139.20   -2.86  [14C]H4
+  [14C]H4(g)     -131.92   -134.78   -2.86  [14C]H4
   [14C]O2(g)      -14.47    -15.94   -1.47  [14C]O2
   [14C]O[18O](g)  -16.85    -18.64   -1.79  [14C]O[18O]
-  [18O]2(g)       -15.37    -17.66   -2.29  [18O]2
+  [18O]2(g)       -17.58    -19.87   -2.29  [18O]2
   C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
   Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
   Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
@@ -44106,14 +44096,14 @@ O(0)          1.107e-12
   CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
   CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
   Calcite          -0.01     -8.49   -8.48  CaCO3
-  CH4(g)         -123.40   -126.26   -2.86  CH4
+  CH4(g)         -118.98   -121.84   -2.86  CH4
   CO2(g)           -1.53     -3.00   -1.47  CO2
   CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-  H2(g)           -36.91    -40.06   -3.15  H2
+  H2(g)           -35.81    -38.96   -3.15  H2
   H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
   H2O(g)           -1.51     -0.00    1.51  H2O
-  O2(g)            -9.37    -12.26   -2.89  O2
-  O[18O](g)       -12.07    -14.96   -2.89  O[18O]
+  O2(g)           -11.58    -14.47   -2.89  O2
+  O[18O](g)       -14.28    -17.17   -2.89  O[18O]
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -44203,12 +44193,12 @@ Calcite                                     2.96e-02
 
 Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
 Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
-Alpha 18O O2(aq)/H2O(l)                           1   -2.2716e-09             0
+Alpha 18O O2(aq)/H2O(l)                           1   -2.2536e-09             0
 Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1   -1.7764e-12             0
+Alpha 18O HCO3-/H2O(l)                            1   -4.1078e-12             0
 Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
 Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1   -1.6654e-09             0
+Alpha 18O CO3-2/H2O(l)                            1   -1.5989e-09             0
 Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
 Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
 Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
@@ -44228,14 +44218,14 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.989      Charge balance
-                                       pe  =  11.469      Adjusted to redox equilibrium
+                                       pe  =  10.986      Adjusted to redox equilibrium
                         Activity of water  =   0.998
                  Ionic strength (mol/kgw)  =   7.138e-03
                        Mass of water (kg)  =   9.971e-01
                  Total alkalinity (eq/kg)  =   4.902e-03
                        Total CO2 (mol/kg)  =   5.840e-03
                          Temperature (°C)  =  25.00
-                  Electrical balance (eq)  =   3.125e-13
+                  Electrical balance (eq)  =   3.398e-13
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
                                Iterations  =   2
                                   Total H  = 1.110126e+02
@@ -44250,7 +44240,7 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
    OH-             1.063e-07   9.713e-08    -6.973    -7.013    -0.039     (0)  
    H2O             5.556e+01   9.980e-01     1.745    -0.001     0.000     18.07
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -126.263  -126.262     0.001     (0)  
+   CH4             0.000e+00   0.000e+00  -122.401  -122.400     0.001     (0)  
 C(4)          5.840e-03
    HCO3-           4.704e-03   4.303e-03    -2.328    -2.366    -0.039     (0)  
    CO2             9.958e-04   9.974e-04    -3.002    -3.001     0.001     (0)  
@@ -44279,13 +44269,13 @@ Ca            2.451e-03
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    Ca[13C]O3       6.084e-08   6.094e-08    -7.216    -7.215     0.001     (0)  
    CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-H(0)          0.000e+00
-   H2              0.000e+00   0.000e+00   -40.064   -40.063     0.001     (0)  
-O(0)          1.114e-12
-   O2              5.546e-13   5.555e-13   -12.256   -12.255     0.001     (0)  
-   O[18O]          2.213e-15   2.217e-15   -14.655   -14.654     0.001     (0)  
+H(0)          1.594e-39
+   H2              7.972e-40   7.985e-40   -39.098   -39.098     0.001     (0)  
+O(0)          1.305e-14
+   O2              6.500e-15   6.511e-15   -14.187   -14.186     0.001     (0)  
+   O[18O]          2.594e-17   2.598e-17   -16.586   -16.585     0.001     (0)  
 [13C](-4)     0.000e+00
-   [13C]H4         0.000e+00   0.000e+00  -128.219  -128.218     0.001     (0)  
+   [13C]H4         0.000e+00   0.000e+00  -124.357  -124.356     0.001     (0)  
 [13C](4)      6.507e-05
    H[13C]O3-       5.248e-05   4.802e-05    -4.280    -4.319    -0.039     (0)  
    [13C]O2         1.102e-05   1.103e-05    -4.958    -4.957     0.001     (0)  
@@ -44305,7 +44295,7 @@ O(0)          1.114e-12
    H[13C]O[18O]2-   2.089e-10   1.911e-10    -9.680    -9.719    -0.039     (0)  
    [13C]O2[18O]-2   1.868e-10   1.309e-10    -9.729    -9.883    -0.155     (0)  
 [14C](-4)     0.000e+00
-   [14C]H4         0.000e+00   0.000e+00  -139.209  -139.208     0.001     (0)  
+   [14C]H4         0.000e+00   0.000e+00  -135.347  -135.346     0.001     (0)  
 [14C](4)      6.708e-16
    H[14C]O3-       5.419e-16   4.957e-16   -15.266   -15.305    -0.039     (0)  
    [14C]O2         1.127e-16   1.129e-16   -15.948   -15.947     0.001     (0)  
@@ -44333,23 +44323,23 @@ O(0)          1.114e-12
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-[18O](0)      2.217e-15
-   O[18O]          2.213e-15   2.217e-15   -14.655   -14.654     0.001     (0)  
-   [18O]2          2.208e-18   2.211e-18   -17.656   -17.655     0.001     (0)  
+[18O](0)      2.599e-17
+   O[18O]          2.594e-17   2.598e-17   -16.586   -16.585     0.001     (0)  
+   [18O]2          2.588e-20   2.592e-20   -19.587   -19.586     0.001     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
   [13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
-  [13C]H4(g)     -125.36   -128.22   -2.86  [13C]H4
+  [13C]H4(g)     -121.50   -124.36   -2.86  [13C]H4
   [13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
   [13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
   [14C][18O]2(g)  -19.84    -21.35   -1.50  [14C][18O]2
-  [14C]H4(g)     -136.35   -139.21   -2.86  [14C]H4
+  [14C]H4(g)     -132.49   -135.35   -2.86  [14C]H4
   [14C]O2(g)      -14.48    -15.95   -1.47  [14C]O2
   [14C]O[18O](g)  -16.86    -18.65   -1.79  [14C]O[18O]
-  [18O]2(g)       -15.37    -17.66   -2.29  [18O]2
+  [18O]2(g)       -17.30    -19.59   -2.29  [18O]2
   C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
   Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
   Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
@@ -44363,14 +44353,14 @@ O(0)          1.114e-12
   CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
   CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
   Calcite          -0.01     -8.49   -8.48  CaCO3
-  CH4(g)         -123.40   -126.26   -2.86  CH4
+  CH4(g)         -119.54   -122.40   -2.86  CH4
   CO2(g)           -1.53     -3.00   -1.47  CO2
   CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-  H2(g)           -36.91    -40.06   -3.15  H2
+  H2(g)           -35.95    -39.10   -3.15  H2
   H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
   H2O(g)           -1.51     -0.00    1.51  H2O
-  O2(g)            -9.36    -12.26   -2.89  O2
-  O[18O](g)       -12.06    -14.96   -2.89  O[18O]
+  O2(g)           -11.29    -14.19   -2.89  O2
+  O[18O](g)       -13.99    -16.89   -2.89  O[18O]
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -44447,7 +44437,7 @@ Calcite                                     3.01e-02
      R(14C) HCO3-        	 1.13597e-13	         9.6606  pmc       
      R(18O) CO3-2        	 1.99520e-03	        -4.9887  permil    
      R(13C) CO3-2        	 1.11426e-02	         -3.366  permil    
-     R(14C) CO3-2        	 1.13272e-13	         9.6329  pmc       
+     R(14C) CO3-2        	 1.13271e-13	         9.6328  pmc       
      R(18O) Calcite      	 2.05264e-03	         23.658  permil    
      R(13C) Calcite      	 1.11807e-02	       0.043097  permil    
      R(14C) Calcite      	 1.14048e-13	         9.6989  pmc       
@@ -44460,12 +44450,12 @@ Calcite                                     3.01e-02
 
 Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
 Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
-Alpha 18O O2(aq)/H2O(l)                           1   -2.2908e-09             0
+Alpha 18O O2(aq)/H2O(l)                           1   -2.2721e-09             0
 Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1   -7.9936e-12             0
+Alpha 18O HCO3-/H2O(l)                            1   -1.3323e-12             0
 Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
 Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1   -1.5935e-09             0
+Alpha 18O CO3-2/H2O(l)                            1   -1.6632e-09             0
 Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
 Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
 Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
@@ -44485,14 +44475,14 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.989      Charge balance
-                                       pe  =  11.467      Adjusted to redox equilibrium
+                                       pe  =  10.523      Adjusted to redox equilibrium
                         Activity of water  =   0.998
                  Ionic strength (mol/kgw)  =   7.138e-03
                        Mass of water (kg)  =   9.971e-01
                  Total alkalinity (eq/kg)  =   4.902e-03
                        Total CO2 (mol/kg)  =   5.840e-03
                          Temperature (°C)  =  25.00
-                  Electrical balance (eq)  =   3.125e-13
+                  Electrical balance (eq)  =   3.398e-13
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
                                Iterations  =   2
                                   Total H  = 1.110126e+02
@@ -44507,7 +44497,7 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
    OH-             1.063e-07   9.713e-08    -6.973    -7.013    -0.039     (0)  
    H2O             5.556e+01   9.980e-01     1.745    -0.001     0.000     18.07
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -126.248  -126.247     0.001     (0)  
+   CH4             0.000e+00   0.000e+00  -118.698  -118.697     0.001     (0)  
 C(4)          5.840e-03
    HCO3-           4.704e-03   4.303e-03    -2.328    -2.366    -0.039     (0)  
    CO2             9.958e-04   9.974e-04    -3.002    -3.001     0.001     (0)  
@@ -44536,13 +44526,13 @@ Ca            2.451e-03
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    Ca[13C]O3       6.084e-08   6.095e-08    -7.216    -7.215     0.001     (0)  
    CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-H(0)          0.000e+00
-   H2              0.000e+00   0.000e+00   -40.060   -40.060     0.001     (0)  
-O(0)          1.095e-12
-   O2              5.454e-13   5.463e-13   -12.263   -12.263     0.001     (0)  
-   O[18O]          2.176e-15   2.180e-15   -14.662   -14.662     0.001     (0)  
+H(0)          1.344e-38
+   H2              6.718e-39   6.729e-39   -38.173   -38.172     0.001     (0)  
+O(0)          1.838e-16
+   O2              9.156e-17   9.171e-17   -16.038   -16.038     0.001     (0)  
+   O[18O]          3.653e-19   3.659e-19   -18.437   -18.437     0.001     (0)  
 [13C](-4)     0.000e+00
-   [13C]H4         0.000e+00   0.000e+00  -128.204  -128.204     0.001     (0)  
+   [13C]H4         0.000e+00   0.000e+00  -120.654  -120.654     0.001     (0)  
 [13C](4)      6.507e-05
    H[13C]O3-       5.248e-05   4.802e-05    -4.280    -4.319    -0.039     (0)  
    [13C]O2         1.102e-05   1.103e-05    -4.958    -4.957     0.001     (0)  
@@ -44562,7 +44552,7 @@ O(0)          1.095e-12
    H[13C]O[18O]2-   2.089e-10   1.911e-10    -9.680    -9.719    -0.039     (0)  
    [13C]O2[18O]-2   1.868e-10   1.309e-10    -9.729    -9.883    -0.155     (0)  
 [14C](-4)     0.000e+00
-   [14C]H4         0.000e+00   0.000e+00  -139.200  -139.200     0.001     (0)  
+   [14C]H4         0.000e+00   0.000e+00  -131.650  -131.650     0.001     (0)  
 [14C](4)      6.614e-16
    H[14C]O3-       5.343e-16   4.888e-16   -15.272   -15.311    -0.039     (0)  
    [14C]O2         1.112e-16   1.114e-16   -15.954   -15.953     0.001     (0)  
@@ -44590,23 +44580,23 @@ O(0)          1.095e-12
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-[18O](0)      2.181e-15
-   O[18O]          2.176e-15   2.180e-15   -14.662   -14.662     0.001     (0)  
-   [18O]2          2.171e-18   2.175e-18   -17.663   -17.663     0.001     (0)  
+[18O](0)      3.661e-19
+   O[18O]          3.653e-19   3.659e-19   -18.437   -18.437     0.001     (0)  
+   [18O]2          3.645e-22   3.651e-22   -21.438   -21.438     0.001     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
   [13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
-  [13C]H4(g)     -125.34   -128.20   -2.86  [13C]H4
+  [13C]H4(g)     -117.79   -120.65   -2.86  [13C]H4
   [13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
   [13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
   [14C][18O]2(g)  -19.85    -21.35   -1.50  [14C][18O]2
-  [14C]H4(g)     -136.34   -139.20   -2.86  [14C]H4
+  [14C]H4(g)     -128.79   -131.65   -2.86  [14C]H4
   [14C]O2(g)      -14.48    -15.95   -1.47  [14C]O2
   [14C]O[18O](g)  -16.87    -18.65   -1.79  [14C]O[18O]
-  [18O]2(g)       -15.37    -17.66   -2.29  [18O]2
+  [18O]2(g)       -19.15    -21.44   -2.29  [18O]2
   C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
   Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
   Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
@@ -44620,14 +44610,14 @@ O(0)          1.095e-12
   CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
   CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
   Calcite          -0.01     -8.49   -8.48  CaCO3
-  CH4(g)         -123.39   -126.25   -2.86  CH4
+  CH4(g)         -115.84   -118.70   -2.86  CH4
   CO2(g)           -1.53     -3.00   -1.47  CO2
   CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-  H2(g)           -36.91    -40.06   -3.15  H2
+  H2(g)           -35.02    -38.17   -3.15  H2
   H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
   H2O(g)           -1.51     -0.00    1.51  H2O
-  O2(g)            -9.37    -12.26   -2.89  O2
-  O[18O](g)       -12.07    -14.96   -2.89  O[18O]
+  O2(g)           -13.15    -16.04   -2.89  O2
+  O[18O](g)       -15.85    -18.74   -2.89  O[18O]
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -44706,8 +44696,8 @@ Calcite                                     3.06e-02
      R(13C) CO3-2        	 1.11429e-02	        -3.3383  permil    
      R(14C) CO3-2        	 1.11716e-13	         9.5005  pmc       
      R(18O) Calcite      	 2.05264e-03	         23.658  permil    
-     R(13C) Calcite      	 1.11810e-02	       0.070947  permil    
-     R(14C) Calcite      	 1.12481e-13	         9.5657  pmc       
+     R(13C) Calcite      	 1.11810e-02	       0.070946  permil    
+     R(14C) Calcite      	 1.12481e-13	         9.5656  pmc       
 
 --------------------------------Isotope Alphas---------------------------------
 
@@ -44717,12 +44707,12 @@ Calcite                                     3.06e-02
 
 Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
 Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
-Alpha 18O O2(aq)/H2O(l)                           1   -2.2643e-09             0
+Alpha 18O O2(aq)/H2O(l)                           1   -2.2879e-09             0
 Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1   -6.3283e-12             0
+Alpha 18O HCO3-/H2O(l)                            1   -1.1102e-12             0
 Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
 Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1   -1.7243e-09             0
+Alpha 18O CO3-2/H2O(l)                            1   -1.6639e-09             0
 Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
 Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
 Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
@@ -44742,16 +44732,16 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.989      Charge balance
-                                       pe  =  11.469      Adjusted to redox equilibrium
+                                       pe  =  11.231      Adjusted to redox equilibrium
                         Activity of water  =   0.998
                  Ionic strength (mol/kgw)  =   7.138e-03
                        Mass of water (kg)  =   9.971e-01
                  Total alkalinity (eq/kg)  =   4.902e-03
                        Total CO2 (mol/kg)  =   5.840e-03
                          Temperature (°C)  =  25.00
-                  Electrical balance (eq)  =   3.125e-13
+                  Electrical balance (eq)  =   3.398e-13
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
-                               Iterations  =   2
+                               Iterations  =   3
                                   Total H  = 1.110126e+02
                                   Total O  = 5.540996e+01
 
@@ -44764,7 +44754,7 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
    OH-             1.063e-07   9.713e-08    -6.973    -7.013    -0.039     (0)  
    H2O             5.556e+01   9.980e-01     1.745    -0.001     0.000     18.07
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -126.267  -126.267     0.001     (0)  
+   CH4             0.000e+00   0.000e+00  -124.361  -124.360     0.001     (0)  
 C(4)          5.840e-03
    HCO3-           4.704e-03   4.303e-03    -2.328    -2.366    -0.039     (0)  
    CO2             9.958e-04   9.974e-04    -3.002    -3.001     0.001     (0)  
@@ -44793,13 +44783,13 @@ Ca            2.451e-03
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    Ca[13C]O3       6.085e-08   6.095e-08    -7.216    -7.215     0.001     (0)  
    CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-H(0)          0.000e+00
-   H2              0.000e+00   0.000e+00   -40.065   -40.064     0.001     (0)  
-O(0)          1.120e-12
-   O2              5.575e-13   5.584e-13   -12.254   -12.253     0.001     (0)  
-   O[18O]          2.225e-15   2.228e-15   -14.653   -14.652     0.001     (0)  
+H(0)          5.159e-40
+   H2              2.579e-40   2.584e-40   -39.588   -39.588     0.001     (0)  
+O(0)          1.247e-13
+   O2              6.209e-14   6.219e-14   -13.207   -13.206     0.001     (0)  
+   O[18O]          2.478e-16   2.482e-16   -15.606   -15.605     0.001     (0)  
 [13C](-4)     0.000e+00
-   [13C]H4         0.000e+00   0.000e+00  -128.223  -128.223     0.001     (0)  
+   [13C]H4         0.000e+00   0.000e+00  -126.317  -126.316     0.001     (0)  
 [13C](4)      6.507e-05
    H[13C]O3-       5.249e-05   4.802e-05    -4.280    -4.319    -0.039     (0)  
    [13C]O2         1.102e-05   1.103e-05    -4.958    -4.957     0.001     (0)  
@@ -44819,7 +44809,7 @@ O(0)          1.120e-12
    H[13C]O[18O]2-   2.089e-10   1.912e-10    -9.680    -9.719    -0.039     (0)  
    [13C]O2[18O]-2   1.868e-10   1.309e-10    -9.729    -9.883    -0.155     (0)  
 [14C](-4)     0.000e+00
-   [14C]H4         0.000e+00   0.000e+00  -139.225  -139.225     0.001     (0)  
+   [14C]H4         0.000e+00   0.000e+00  -137.319  -137.318     0.001     (0)  
 [14C](4)      6.524e-16
    H[14C]O3-       5.270e-16   4.821e-16   -15.278   -15.317    -0.039     (0)  
    [14C]O2         1.097e-16   1.098e-16   -15.960   -15.959     0.001     (0)  
@@ -44847,23 +44837,23 @@ O(0)          1.120e-12
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-[18O](0)      2.229e-15
-   O[18O]          2.225e-15   2.228e-15   -14.653   -14.652     0.001     (0)  
-   [18O]2          2.219e-18   2.223e-18   -17.654   -17.653     0.001     (0)  
+[18O](0)      2.483e-16
+   O[18O]          2.478e-16   2.482e-16   -15.606   -15.605     0.001     (0)  
+   [18O]2          2.472e-19   2.476e-19   -18.607   -18.606     0.001     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
   [13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
-  [13C]H4(g)     -125.36   -128.22   -2.86  [13C]H4
+  [13C]H4(g)     -123.46   -126.32   -2.86  [13C]H4
   [13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
   [13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
   [14C][18O]2(g)  -19.86    -21.36   -1.50  [14C][18O]2
-  [14C]H4(g)     -136.36   -139.22   -2.86  [14C]H4
+  [14C]H4(g)     -134.46   -137.32   -2.86  [14C]H4
   [14C]O2(g)      -14.49    -15.96   -1.47  [14C]O2
   [14C]O[18O](g)  -16.87    -18.66   -1.79  [14C]O[18O]
-  [18O]2(g)       -15.36    -17.65   -2.29  [18O]2
+  [18O]2(g)       -16.32    -18.61   -2.29  [18O]2
   C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
   Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
   Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
@@ -44877,14 +44867,14 @@ O(0)          1.120e-12
   CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
   CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
   Calcite          -0.01     -8.49   -8.48  CaCO3
-  CH4(g)         -123.41   -126.27   -2.86  CH4
+  CH4(g)         -121.50   -124.36   -2.86  CH4
   CO2(g)           -1.53     -3.00   -1.47  CO2
   CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-  H2(g)           -36.91    -40.06   -3.15  H2
+  H2(g)           -36.44    -39.59   -3.15  H2
   H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
   H2O(g)           -1.51     -0.00    1.51  H2O
-  O2(g)            -9.36    -12.25   -2.89  O2
-  O[18O](g)       -12.06    -14.95   -2.89  O[18O]
+  O2(g)           -10.31    -13.21   -2.89  O2
+  O[18O](g)       -13.01    -15.91   -2.89  O[18O]
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -44964,7 +44954,7 @@ Calcite                                     3.11e-02
      R(14C) CO3-2        	 1.10202e-13	         9.3718  pmc       
      R(18O) Calcite      	 2.05264e-03	         23.658  permil    
      R(13C) Calcite      	 1.11813e-02	       0.098042  permil    
-     R(14C) Calcite      	 1.10957e-13	         9.4361  pmc       
+     R(14C) Calcite      	 1.10957e-13	          9.436  pmc       
 
 --------------------------------Isotope Alphas---------------------------------
 
@@ -44974,12 +44964,12 @@ Calcite                                     3.11e-02
 
 Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
 Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
-Alpha 18O O2(aq)/H2O(l)                           1   -2.2308e-09             0
+Alpha 18O O2(aq)/H2O(l)                           1   -2.2541e-09             0
 Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1   -5.4401e-12             0
+Alpha 18O HCO3-/H2O(l)                            1   -3.8858e-12             0
 Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
 Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1   -1.6884e-09             0
+Alpha 18O CO3-2/H2O(l)                            1   -1.6986e-09             0
 Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
 Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
 Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
@@ -44999,14 +44989,14 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.989      Charge balance
-                                       pe  =  11.467      Adjusted to redox equilibrium
+                                       pe  =  11.213      Adjusted to redox equilibrium
                         Activity of water  =   0.998
                  Ionic strength (mol/kgw)  =   7.138e-03
                        Mass of water (kg)  =   9.971e-01
                  Total alkalinity (eq/kg)  =   4.902e-03
                        Total CO2 (mol/kg)  =   5.840e-03
                          Temperature (°C)  =  25.00
-                  Electrical balance (eq)  =   3.125e-13
+                  Electrical balance (eq)  =   3.398e-13
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
                                Iterations  =   2
                                   Total H  = 1.110126e+02
@@ -45021,7 +45011,7 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
    OH-             1.063e-07   9.713e-08    -6.973    -7.013    -0.039     (0)  
    H2O             5.556e+01   9.980e-01     1.745    -0.001     0.000     18.07
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -126.245  -126.244     0.001     (0)  
+   CH4             0.000e+00   0.000e+00  -124.213  -124.212     0.001     (0)  
 C(4)          5.840e-03
    HCO3-           4.704e-03   4.303e-03    -2.328    -2.366    -0.039     (0)  
    CO2             9.958e-04   9.974e-04    -3.002    -3.001     0.001     (0)  
@@ -45050,13 +45040,13 @@ Ca            2.451e-03
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    Ca[13C]O3       6.085e-08   6.095e-08    -7.216    -7.215     0.001     (0)  
    CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-H(0)          0.000e+00
-   H2              0.000e+00   0.000e+00   -40.059   -40.059     0.001     (0)  
-O(0)          1.091e-12
-   O2              5.432e-13   5.441e-13   -12.265   -12.264     0.001     (0)  
-   O[18O]          2.168e-15   2.171e-15   -14.664   -14.663     0.001     (0)  
+H(0)          5.616e-40
+   H2              2.808e-40   2.813e-40   -39.552   -39.551     0.001     (0)  
+O(0)          1.052e-13
+   O2              5.239e-14   5.247e-14   -13.281   -13.280     0.001     (0)  
+   O[18O]          2.090e-16   2.094e-16   -15.680   -15.679     0.001     (0)  
 [13C](-4)     0.000e+00
-   [13C]H4         0.000e+00   0.000e+00  -128.201  -128.200     0.001     (0)  
+   [13C]H4         0.000e+00   0.000e+00  -126.169  -126.169     0.001     (0)  
 [13C](4)      6.507e-05
    H[13C]O3-       5.249e-05   4.802e-05    -4.280    -4.319    -0.039     (0)  
    [13C]O2         1.102e-05   1.103e-05    -4.958    -4.957     0.001     (0)  
@@ -45076,7 +45066,7 @@ O(0)          1.091e-12
    H[13C]O[18O]2-   2.089e-10   1.912e-10    -9.680    -9.719    -0.039     (0)  
    [13C]O2[18O]-2   1.868e-10   1.309e-10    -9.729    -9.883    -0.155     (0)  
 [14C](-4)     0.000e+00
-   [14C]H4         0.000e+00   0.000e+00  -139.209  -139.208     0.001     (0)  
+   [14C]H4         0.000e+00   0.000e+00  -137.177  -137.177     0.001     (0)  
 [14C](4)      6.435e-16
    H[14C]O3-       5.198e-16   4.756e-16   -15.284   -15.323    -0.039     (0)  
    [14C]O2         1.082e-16   1.083e-16   -15.966   -15.965     0.001     (0)  
@@ -45104,23 +45094,23 @@ O(0)          1.091e-12
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-[18O](0)      2.172e-15
-   O[18O]          2.168e-15   2.171e-15   -14.664   -14.663     0.001     (0)  
-   [18O]2          2.162e-18   2.166e-18   -17.665   -17.664     0.001     (0)  
+[18O](0)      2.095e-16
+   O[18O]          2.090e-16   2.094e-16   -15.680   -15.679     0.001     (0)  
+   [18O]2          2.085e-19   2.089e-19   -18.681   -18.680     0.001     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
   [13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
-  [13C]H4(g)     -125.34   -128.20   -2.86  [13C]H4
+  [13C]H4(g)     -123.31   -126.17   -2.86  [13C]H4
   [13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
   [13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
   [14C][18O]2(g)  -19.86    -21.37   -1.50  [14C][18O]2
-  [14C]H4(g)     -136.35   -139.21   -2.86  [14C]H4
+  [14C]H4(g)     -134.32   -137.18   -2.86  [14C]H4
   [14C]O2(g)      -14.50    -15.97   -1.47  [14C]O2
   [14C]O[18O](g)  -16.88    -18.67   -1.79  [14C]O[18O]
-  [18O]2(g)       -15.37    -17.66   -2.29  [18O]2
+  [18O]2(g)       -16.39    -18.68   -2.29  [18O]2
   C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
   Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
   Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
@@ -45134,14 +45124,14 @@ O(0)          1.091e-12
   CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
   CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
   Calcite          -0.01     -8.49   -8.48  CaCO3
-  CH4(g)         -123.38   -126.24   -2.86  CH4
+  CH4(g)         -121.35   -124.21   -2.86  CH4
   CO2(g)           -1.53     -3.00   -1.47  CO2
   CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-  H2(g)           -36.91    -40.06   -3.15  H2
+  H2(g)           -36.40    -39.55   -3.15  H2
   H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
   H2O(g)           -1.51     -0.00    1.51  H2O
-  O2(g)            -9.37    -12.26   -2.89  O2
-  O[18O](g)       -12.07    -14.96   -2.89  O[18O]
+  O2(g)           -10.39    -13.28   -2.89  O2
+  O[18O](g)       -13.09    -15.98   -2.89  O[18O]
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -45218,7 +45208,7 @@ Calcite                                     3.16e-02
      R(14C) HCO3-        	 1.09042e-13	         9.2731  pmc       
      R(18O) CO3-2        	 1.99520e-03	        -4.9883  permil    
      R(13C) CO3-2        	 1.11435e-02	         -3.285  permil    
-     R(14C) CO3-2        	 1.08729e-13	         9.2466  pmc       
+     R(14C) CO3-2        	 1.08729e-13	         9.2465  pmc       
      R(18O) Calcite      	 2.05264e-03	         23.658  permil    
      R(13C) Calcite      	 1.11816e-02	        0.12441  permil    
      R(14C) Calcite      	 1.09474e-13	         9.3099  pmc       
@@ -45231,12 +45221,12 @@ Calcite                                     3.16e-02
 
 Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
 Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
-Alpha 18O O2(aq)/H2O(l)                           1   -2.2534e-09             0
+Alpha 18O O2(aq)/H2O(l)                           1   -2.2439e-09             0
 Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1    6.6613e-13             0
+Alpha 18O HCO3-/H2O(l)                            1   -2.5535e-12             0
 Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
 Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1   -1.5287e-09             0
+Alpha 18O CO3-2/H2O(l)                            1   -1.6078e-09             0
 Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
 Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
 Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
@@ -45256,14 +45246,14 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.989      Charge balance
-                                       pe  =  11.464      Adjusted to redox equilibrium
+                                       pe  =  11.206      Adjusted to redox equilibrium
                         Activity of water  =   0.998
                  Ionic strength (mol/kgw)  =   7.138e-03
                        Mass of water (kg)  =   9.971e-01
                  Total alkalinity (eq/kg)  =   4.902e-03
                        Total CO2 (mol/kg)  =   5.840e-03
                          Temperature (°C)  =  25.00
-                  Electrical balance (eq)  =   3.125e-13
+                  Electrical balance (eq)  =   3.398e-13
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
                                Iterations  =   2
                                   Total H  = 1.110126e+02
@@ -45278,7 +45268,7 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
    OH-             1.063e-07   9.713e-08    -6.973    -7.013    -0.039     (0)  
    H2O             5.556e+01   9.980e-01     1.745    -0.001     0.000     18.07
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -126.222  -126.221     0.001     (0)  
+   CH4             0.000e+00   0.000e+00  -124.156  -124.155     0.001     (0)  
 C(4)          5.840e-03
    HCO3-           4.704e-03   4.303e-03    -2.328    -2.366    -0.039     (0)  
    CO2             9.958e-04   9.974e-04    -3.002    -3.001     0.001     (0)  
@@ -45307,13 +45297,13 @@ Ca            2.451e-03
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    Ca[13C]O3       6.085e-08   6.095e-08    -7.216    -7.215     0.001     (0)  
    CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-H(0)          0.000e+00
-   H2              0.000e+00   0.000e+00   -40.054   -40.053     0.001     (0)  
-O(0)          1.063e-12
-   O2              5.292e-13   5.301e-13   -12.276   -12.276     0.001     (0)  
-   O[18O]          2.112e-15   2.115e-15   -14.675   -14.675     0.001     (0)  
+H(0)          5.805e-40
+   H2              2.902e-40   2.907e-40   -39.537   -39.537     0.001     (0)  
+O(0)          9.849e-14
+   O2              4.905e-14   4.913e-14   -13.309   -13.309     0.001     (0)  
+   O[18O]          1.957e-16   1.960e-16   -15.708   -15.708     0.001     (0)  
 [13C](-4)     0.000e+00
-   [13C]H4         0.000e+00   0.000e+00  -128.178  -128.177     0.001     (0)  
+   [13C]H4         0.000e+00   0.000e+00  -126.112  -126.111     0.001     (0)  
 [13C](4)      6.507e-05
    H[13C]O3-       5.249e-05   4.802e-05    -4.280    -4.319    -0.039     (0)  
    [13C]O2         1.102e-05   1.103e-05    -4.958    -4.957     0.001     (0)  
@@ -45333,7 +45323,7 @@ O(0)          1.063e-12
    H[13C]O[18O]2-   2.089e-10   1.912e-10    -9.680    -9.719    -0.039     (0)  
    [13C]O2[18O]-2   1.868e-10   1.309e-10    -9.729    -9.883    -0.155     (0)  
 [14C](-4)     0.000e+00
-   [14C]H4         0.000e+00   0.000e+00  -139.192  -139.191     0.001     (0)  
+   [14C]H4         0.000e+00   0.000e+00  -137.126  -137.125     0.001     (0)  
 [14C](4)      6.349e-16
    H[14C]O3-       5.129e-16   4.692e-16   -15.290   -15.329    -0.039     (0)  
    [14C]O2         1.067e-16   1.069e-16   -15.972   -15.971     0.001     (0)  
@@ -45361,23 +45351,23 @@ O(0)          1.063e-12
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-[18O](0)      2.116e-15
-   O[18O]          2.112e-15   2.115e-15   -14.675   -14.675     0.001     (0)  
-   [18O]2          2.107e-18   2.110e-18   -17.676   -17.676     0.001     (0)  
+[18O](0)      1.961e-16
+   O[18O]          1.957e-16   1.960e-16   -15.708   -15.708     0.001     (0)  
+   [18O]2          1.953e-19   1.956e-19   -18.709   -18.709     0.001     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
   [13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
-  [13C]H4(g)     -125.32   -128.18   -2.86  [13C]H4
+  [13C]H4(g)     -123.25   -126.11   -2.86  [13C]H4
   [13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
   [13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
   [14C][18O]2(g)  -19.87    -21.37   -1.50  [14C][18O]2
-  [14C]H4(g)     -136.33   -139.19   -2.86  [14C]H4
+  [14C]H4(g)     -134.27   -137.13   -2.86  [14C]H4
   [14C]O2(g)      -14.50    -15.97   -1.47  [14C]O2
   [14C]O[18O](g)  -16.88    -18.67   -1.79  [14C]O[18O]
-  [18O]2(g)       -15.39    -17.68   -2.29  [18O]2
+  [18O]2(g)       -16.42    -18.71   -2.29  [18O]2
   C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
   Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
   Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
@@ -45391,14 +45381,14 @@ O(0)          1.063e-12
   CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
   CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
   Calcite          -0.01     -8.49   -8.48  CaCO3
-  CH4(g)         -123.36   -126.22   -2.86  CH4
+  CH4(g)         -121.30   -124.16   -2.86  CH4
   CO2(g)           -1.53     -3.00   -1.47  CO2
   CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-  H2(g)           -36.90    -40.05   -3.15  H2
+  H2(g)           -36.39    -39.54   -3.15  H2
   H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
   H2O(g)           -1.51     -0.00    1.51  H2O
-  O2(g)            -9.38    -12.28   -2.89  O2
-  O[18O](g)       -12.08    -14.98   -2.89  O[18O]
+  O2(g)           -10.42    -13.31   -2.89  O2
+  O[18O](g)       -13.12    -16.01   -2.89  O[18O]
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -45462,13 +45452,13 @@ Calcite                                     3.21e-02
 
      R(18O)              	 1.99520e-03	        -4.9867  permil    
      R(13C)              	 1.11433e-02	        -3.3031  permil    
-     R(14C)              	 1.07287e-13	         9.1239  pmc       
+     R(14C)              	 1.07286e-13	         9.1239  pmc       
      R(18O) H2O(l)       	 1.99520e-03	        -4.9882  permil    
      R(18O) OH-          	 1.92123e-03	        -41.876  permil    
      R(18O) H3O+         	 2.04133e-03	          18.02  permil    
      R(18O) O2(aq)       	 1.99520e-03	        -4.9882  permil    
      R(13C) CO2(aq)      	 1.10635e-02	        -10.436  permil    
-     R(14C) CO2(aq)      	 1.05755e-13	         8.9937  pmc       
+     R(14C) CO2(aq)      	 1.05755e-13	         8.9936  pmc       
      R(18O) CO2(aq)      	 2.07916e-03	         36.886  permil    
      R(18O) HCO3-        	 1.99520e-03	        -4.9882  permil    
      R(13C) HCO3-        	 1.11598e-02	        -1.8269  permil    
@@ -45488,12 +45478,12 @@ Calcite                                     3.21e-02
 
 Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
 Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
-Alpha 18O O2(aq)/H2O(l)                           1   -2.2684e-09             0
+Alpha 18O O2(aq)/H2O(l)                           1   -2.2593e-09             0
 Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1   -6.3283e-12             0
+Alpha 18O HCO3-/H2O(l)                            1   -5.4401e-12             0
 Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
 Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1   -1.7013e-09             0
+Alpha 18O CO3-2/H2O(l)                            1   -1.7102e-09             0
 Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
 Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
 Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
@@ -45513,14 +45503,14 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.989      Charge balance
-                                       pe  =  11.463      Adjusted to redox equilibrium
+                                       pe  =  11.211      Adjusted to redox equilibrium
                         Activity of water  =   0.998
                  Ionic strength (mol/kgw)  =   7.138e-03
                        Mass of water (kg)  =   9.971e-01
                  Total alkalinity (eq/kg)  =   4.902e-03
                        Total CO2 (mol/kg)  =   5.840e-03
                          Temperature (°C)  =  25.00
-                  Electrical balance (eq)  =   3.125e-13
+                  Electrical balance (eq)  =   3.398e-13
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
                                Iterations  =   2
                                   Total H  = 1.110126e+02
@@ -45535,7 +45525,7 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
    OH-             1.063e-07   9.713e-08    -6.973    -7.013    -0.039     (0)  
    H2O             5.556e+01   9.980e-01     1.745    -0.001     0.000     18.07
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -126.215  -126.214     0.001     (0)  
+   CH4             0.000e+00   0.000e+00  -124.201  -124.200     0.001     (0)  
 C(4)          5.840e-03
    HCO3-           4.704e-03   4.303e-03    -2.328    -2.366    -0.039     (0)  
    CO2             9.958e-04   9.974e-04    -3.002    -3.001     0.001     (0)  
@@ -45564,13 +45554,13 @@ Ca            2.451e-03
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    Ca[13C]O3       6.085e-08   6.095e-08    -7.216    -7.215     0.001     (0)  
    CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-H(0)          0.000e+00
-   H2              0.000e+00   0.000e+00   -40.052   -40.051     0.001     (0)  
-O(0)          1.054e-12
-   O2              5.248e-13   5.256e-13   -12.280   -12.279     0.001     (0)  
-   O[18O]          2.094e-15   2.097e-15   -14.679   -14.678     0.001     (0)  
+H(0)          5.656e-40
+   H2              2.828e-40   2.833e-40   -39.548   -39.548     0.001     (0)  
+O(0)          1.037e-13
+   O2              5.165e-14   5.174e-14   -13.287   -13.286     0.001     (0)  
+   O[18O]          2.061e-16   2.064e-16   -15.686   -15.685     0.001     (0)  
 [13C](-4)     0.000e+00
-   [13C]H4         0.000e+00   0.000e+00  -128.171  -128.170     0.001     (0)  
+   [13C]H4         0.000e+00   0.000e+00  -126.157  -126.156     0.001     (0)  
 [13C](4)      6.508e-05
    H[13C]O3-       5.249e-05   4.802e-05    -4.280    -4.319    -0.039     (0)  
    [13C]O2         1.102e-05   1.104e-05    -4.958    -4.957     0.001     (0)  
@@ -45590,7 +45580,7 @@ O(0)          1.054e-12
    H[13C]O[18O]2-   2.090e-10   1.912e-10    -9.680    -9.719    -0.039     (0)  
    [13C]O2[18O]-2   1.868e-10   1.309e-10    -9.729    -9.883    -0.155     (0)  
 [14C](-4)     0.000e+00
-   [14C]H4         0.000e+00   0.000e+00  -139.190  -139.190     0.001     (0)  
+   [14C]H4         0.000e+00   0.000e+00  -137.177  -137.176     0.001     (0)  
 [14C](4)      6.265e-16
    H[14C]O3-       5.061e-16   4.630e-16   -15.296   -15.334    -0.039     (0)  
    [14C]O2         1.053e-16   1.055e-16   -15.978   -15.977     0.001     (0)  
@@ -45618,23 +45608,23 @@ O(0)          1.054e-12
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-[18O](0)      2.098e-15
-   O[18O]          2.094e-15   2.097e-15   -14.679   -14.678     0.001     (0)  
-   [18O]2          2.089e-18   2.092e-18   -17.680   -17.679     0.001     (0)  
+[18O](0)      2.065e-16
+   O[18O]          2.061e-16   2.064e-16   -15.686   -15.685     0.001     (0)  
+   [18O]2          2.056e-19   2.060e-19   -18.687   -18.686     0.001     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
   [13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
-  [13C]H4(g)     -125.31   -128.17   -2.86  [13C]H4
+  [13C]H4(g)     -123.30   -126.16   -2.86  [13C]H4
   [13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
   [13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
   [14C][18O]2(g)  -19.87    -21.38   -1.50  [14C][18O]2
-  [14C]H4(g)     -136.33   -139.19   -2.86  [14C]H4
+  [14C]H4(g)     -134.32   -137.18   -2.86  [14C]H4
   [14C]O2(g)      -14.51    -15.98   -1.47  [14C]O2
   [14C]O[18O](g)  -16.89    -18.68   -1.79  [14C]O[18O]
-  [18O]2(g)       -15.39    -17.68   -2.29  [18O]2
+  [18O]2(g)       -16.40    -18.69   -2.29  [18O]2
   C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
   Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
   Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
@@ -45648,14 +45638,14 @@ O(0)          1.054e-12
   CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
   CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
   Calcite          -0.01     -8.49   -8.48  CaCO3
-  CH4(g)         -123.35   -126.21   -2.86  CH4
+  CH4(g)         -121.34   -124.20   -2.86  CH4
   CO2(g)           -1.53     -3.00   -1.47  CO2
   CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-  H2(g)           -36.90    -40.05   -3.15  H2
+  H2(g)           -36.40    -39.55   -3.15  H2
   H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
   H2O(g)           -1.51     -0.00    1.51  H2O
-  O2(g)            -9.39    -12.28   -2.89  O2
-  O[18O](g)       -12.09    -14.98   -2.89  O[18O]
+  O2(g)           -10.39    -13.29   -2.89  O2
+  O[18O](g)       -13.09    -15.99   -2.89  O[18O]
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -45745,12 +45735,12 @@ Calcite                                     3.26e-02
 
 Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
 Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
-Alpha 18O O2(aq)/H2O(l)                           1    -2.243e-09             0
+Alpha 18O O2(aq)/H2O(l)                           1   -2.2671e-09             0
 Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1    -4.996e-12             0
+Alpha 18O HCO3-/H2O(l)                            1   -4.3299e-12             0
 Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
 Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1      -1.5e-09             0
+Alpha 18O CO3-2/H2O(l)                            1   -1.6461e-09             0
 Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
 Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
 Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
@@ -45770,14 +45760,14 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.989      Charge balance
-                                       pe  =  11.461      Adjusted to redox equilibrium
+                                       pe  =  11.176      Adjusted to redox equilibrium
                         Activity of water  =   0.998
                  Ionic strength (mol/kgw)  =   7.138e-03
                        Mass of water (kg)  =   9.971e-01
                  Total alkalinity (eq/kg)  =   4.902e-03
                        Total CO2 (mol/kg)  =   5.840e-03
                          Temperature (°C)  =  25.00
-                  Electrical balance (eq)  =   3.125e-13
+                  Electrical balance (eq)  =   3.398e-13
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
                                Iterations  =   2
                                   Total H  = 1.110126e+02
@@ -45792,7 +45782,7 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
    OH-             1.063e-07   9.713e-08    -6.973    -7.013    -0.039     (0)  
    H2O             5.556e+01   9.980e-01     1.745    -0.001     0.000     18.07
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -126.197  -126.196     0.001     (0)  
+   CH4             0.000e+00   0.000e+00  -123.923  -123.922     0.001     (0)  
 C(4)          5.840e-03
    HCO3-           4.704e-03   4.303e-03    -2.328    -2.366    -0.039     (0)  
    CO2             9.958e-04   9.974e-04    -3.002    -3.001     0.001     (0)  
@@ -45821,13 +45811,13 @@ Ca            2.451e-03
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    Ca[13C]O3       6.085e-08   6.095e-08    -7.216    -7.215     0.001     (0)  
    CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-H(0)          0.000e+00
-   H2              0.000e+00   0.000e+00   -40.047   -40.047     0.001     (0)  
-O(0)          1.032e-12
-   O2              5.141e-13   5.150e-13   -12.289   -12.288     0.001     (0)  
-   O[18O]          2.052e-15   2.055e-15   -14.688   -14.687     0.001     (0)  
+H(0)          6.637e-40
+   H2              3.318e-40   3.324e-40   -39.479   -39.478     0.001     (0)  
+O(0)          7.533e-14
+   O2              3.752e-14   3.758e-14   -13.426   -13.425     0.001     (0)  
+   O[18O]          1.497e-16   1.500e-16   -15.825   -15.824     0.001     (0)  
 [13C](-4)     0.000e+00
-   [13C]H4         0.000e+00   0.000e+00  -128.153  -128.152     0.001     (0)  
+   [13C]H4         0.000e+00   0.000e+00  -125.879  -125.879     0.001     (0)  
 [13C](4)      6.508e-05
    H[13C]O3-       5.249e-05   4.802e-05    -4.280    -4.319    -0.039     (0)  
    [13C]O2         1.102e-05   1.104e-05    -4.958    -4.957     0.001     (0)  
@@ -45847,14 +45837,14 @@ O(0)          1.032e-12
    H[13C]O[18O]2-   2.090e-10   1.912e-10    -9.680    -9.719    -0.039     (0)  
    [13C]O2[18O]-2   1.868e-10   1.309e-10    -9.729    -9.883    -0.155     (0)  
 [14C](-4)     0.000e+00
-   [14C]H4         0.000e+00   0.000e+00  -139.178  -139.178     0.001     (0)  
+   [14C]H4         0.000e+00   0.000e+00  -136.905  -136.904     0.001     (0)  
 [14C](4)      6.184e-16
    H[14C]O3-       4.995e-16   4.570e-16   -15.301   -15.340    -0.039     (0)  
    [14C]O2         1.039e-16   1.041e-16   -15.983   -15.983     0.001     (0)  
    CaH[14C]O3+     1.055e-17   9.676e-18   -16.977   -17.014    -0.037     (0)  
-   H[14C][18O]O2-   9.967e-19   9.118e-19   -18.001   -18.040    -0.039     (0)  
-   H[14C]O[18O]O-   9.967e-19   9.118e-19   -18.001   -18.040    -0.039     (0)  
-   H[14C]O2[18O]-   9.967e-19   9.118e-19   -18.001   -18.040    -0.039     (0)  
+   H[14C][18O]O2-   9.966e-19   9.118e-19   -18.001   -18.040    -0.039     (0)  
+   H[14C]O[18O]O-   9.966e-19   9.118e-19   -18.001   -18.040    -0.039     (0)  
+   H[14C]O2[18O]-   9.966e-19   9.118e-19   -18.001   -18.040    -0.039     (0)  
    Ca[14C]O3       5.783e-19   5.792e-19   -18.238   -18.237     0.001     (0)  
    [14C]O[18O]     4.322e-19   4.329e-19   -18.364   -18.364     0.001     (0)  
    [14C]O3-2       2.966e-19   2.078e-19   -18.528   -18.682    -0.155     (0)  
@@ -45875,23 +45865,23 @@ O(0)          1.032e-12
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-[18O](0)      2.056e-15
-   O[18O]          2.052e-15   2.055e-15   -14.688   -14.687     0.001     (0)  
-   [18O]2          2.047e-18   2.050e-18   -17.689   -17.688     0.001     (0)  
+[18O](0)      1.500e-16
+   O[18O]          1.497e-16   1.500e-16   -15.825   -15.824     0.001     (0)  
+   [18O]2          1.494e-19   1.496e-19   -18.826   -18.825     0.001     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
   [13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
-  [13C]H4(g)     -125.29   -128.15   -2.86  [13C]H4
+  [13C]H4(g)     -123.02   -125.88   -2.86  [13C]H4
   [13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
   [13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
   [14C][18O]2(g)  -19.88    -21.38   -1.50  [14C][18O]2
-  [14C]H4(g)     -136.32   -139.18   -2.86  [14C]H4
+  [14C]H4(g)     -134.04   -136.90   -2.86  [14C]H4
   [14C]O2(g)      -14.51    -15.98   -1.47  [14C]O2
   [14C]O[18O](g)  -16.90    -18.68   -1.79  [14C]O[18O]
-  [18O]2(g)       -15.40    -17.69   -2.29  [18O]2
+  [18O]2(g)       -16.53    -18.83   -2.29  [18O]2
   C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
   Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
   Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
@@ -45905,14 +45895,14 @@ O(0)          1.032e-12
   CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
   CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
   Calcite          -0.01     -8.49   -8.48  CaCO3
-  CH4(g)         -123.34   -126.20   -2.86  CH4
+  CH4(g)         -121.06   -123.92   -2.86  CH4
   CO2(g)           -1.53     -3.00   -1.47  CO2
   CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-  H2(g)           -36.90    -40.05   -3.15  H2
+  H2(g)           -36.33    -39.48   -3.15  H2
   H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
   H2O(g)           -1.51     -0.00    1.51  H2O
-  O2(g)            -9.40    -12.29   -2.89  O2
-  O[18O](g)       -12.10    -14.99   -2.89  O[18O]
+  O2(g)           -10.53    -13.43   -2.89  O2
+  O[18O](g)       -13.23    -16.13   -2.89  O[18O]
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -45976,7 +45966,7 @@ Calcite                                     3.31e-02
 
      R(18O)              	 1.99520e-03	        -4.9864  permil    
      R(13C)              	 1.11438e-02	        -3.2539  permil    
-     R(14C)              	 1.04529e-13	         8.8894  pmc       
+     R(14C)              	 1.04529e-13	         8.8893  pmc       
      R(18O) H2O(l)       	 1.99520e-03	        -4.9879  permil    
      R(18O) OH-          	 1.92123e-03	        -41.875  permil    
      R(18O) H3O+         	 2.04133e-03	          18.02  permil    
@@ -45986,7 +45976,7 @@ Calcite                                     3.31e-02
      R(18O) CO2(aq)      	 2.07916e-03	         36.886  permil    
      R(18O) HCO3-        	 1.99520e-03	        -4.9879  permil    
      R(13C) HCO3-        	 1.11603e-02	        -1.7777  permil    
-     R(14C) HCO3-        	 1.04838e-13	         8.9156  pmc       
+     R(14C) HCO3-        	 1.04837e-13	         8.9156  pmc       
      R(18O) CO3-2        	 1.99520e-03	        -4.9879  permil    
      R(13C) CO3-2        	 1.11443e-02	        -3.2102  permil    
      R(14C) CO3-2        	 1.04537e-13	           8.89  pmc       
@@ -46002,12 +45992,12 @@ Calcite                                     3.31e-02
 
 Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
 Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
-Alpha 18O O2(aq)/H2O(l)                           1   -2.2439e-09             0
+Alpha 18O O2(aq)/H2O(l)                           1   -2.2684e-09             0
 Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1   -1.7764e-12             0
+Alpha 18O HCO3-/H2O(l)                            1   -1.3323e-12             0
 Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
 Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1    -1.584e-09             0
+Alpha 18O CO3-2/H2O(l)                            1   -1.7292e-09             0
 Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
 Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
 Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
@@ -46027,14 +46017,14 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.989      Charge balance
-                                       pe  =  11.458      Adjusted to redox equilibrium
+                                       pe  =  11.152      Adjusted to redox equilibrium
                         Activity of water  =   0.998
                  Ionic strength (mol/kgw)  =   7.138e-03
                        Mass of water (kg)  =   9.971e-01
                  Total alkalinity (eq/kg)  =   4.902e-03
                        Total CO2 (mol/kg)  =   5.840e-03
                          Temperature (°C)  =  25.00
-                  Electrical balance (eq)  =   3.125e-13
+                  Electrical balance (eq)  =   3.398e-13
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
                                Iterations  =   2
                                   Total H  = 1.110126e+02
@@ -46049,7 +46039,7 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
    OH-             1.063e-07   9.713e-08    -6.973    -7.013    -0.039     (0)  
    H2O             5.556e+01   9.980e-01     1.745    -0.001     0.000     18.07
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -126.178  -126.177     0.001     (0)  
+   CH4             0.000e+00   0.000e+00  -123.729  -123.728     0.001     (0)  
 C(4)          5.840e-03
    HCO3-           4.704e-03   4.303e-03    -2.328    -2.366    -0.039     (0)  
    CO2             9.958e-04   9.974e-04    -3.002    -3.001     0.001     (0)  
@@ -46078,13 +46068,13 @@ Ca            2.451e-03
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    Ca[13C]O3       6.085e-08   6.095e-08    -7.216    -7.215     0.001     (0)  
    CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-H(0)          0.000e+00
-   H2              0.000e+00   0.000e+00   -40.043   -40.042     0.001     (0)  
-O(0)          1.010e-12
-   O2              5.031e-13   5.039e-13   -12.298   -12.298     0.001     (0)  
-   O[18O]          2.007e-15   2.011e-15   -14.697   -14.697     0.001     (0)  
+H(0)          7.422e-40
+   H2              3.711e-40   3.717e-40   -39.430   -39.430     0.001     (0)  
+O(0)          6.023e-14
+   O2              3.000e-14   3.005e-14   -13.523   -13.522     0.001     (0)  
+   O[18O]          1.197e-16   1.199e-16   -15.922   -15.921     0.001     (0)  
 [13C](-4)     0.000e+00
-   [13C]H4         0.000e+00   0.000e+00  -128.134  -128.133     0.001     (0)  
+   [13C]H4         0.000e+00   0.000e+00  -125.685  -125.684     0.001     (0)  
 [13C](4)      6.508e-05
    H[13C]O3-       5.249e-05   4.802e-05    -4.280    -4.319    -0.039     (0)  
    [13C]O2         1.102e-05   1.104e-05    -4.958    -4.957     0.001     (0)  
@@ -46104,7 +46094,7 @@ O(0)          1.010e-12
    H[13C]O[18O]2-   2.090e-10   1.912e-10    -9.680    -9.719    -0.039     (0)  
    [13C]O2[18O]-2   1.869e-10   1.309e-10    -9.728    -9.883    -0.155     (0)  
 [14C](-4)     0.000e+00
-   [14C]H4         0.000e+00   0.000e+00  -139.165  -139.164     0.001     (0)  
+   [14C]H4         0.000e+00   0.000e+00  -136.716  -136.715     0.001     (0)  
 [14C](4)      6.104e-16
    H[14C]O3-       4.931e-16   4.511e-16   -15.307   -15.346    -0.039     (0)  
    [14C]O2         1.026e-16   1.028e-16   -15.989   -15.988     0.001     (0)  
@@ -46132,23 +46122,23 @@ O(0)          1.010e-12
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-[18O](0)      2.011e-15
-   O[18O]          2.007e-15   2.011e-15   -14.697   -14.697     0.001     (0)  
-   [18O]2          2.003e-18   2.006e-18   -17.698   -17.698     0.001     (0)  
+[18O](0)      1.199e-16
+   O[18O]          1.197e-16   1.199e-16   -15.922   -15.921     0.001     (0)  
+   [18O]2          1.194e-19   1.196e-19   -18.923   -18.922     0.001     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
   [13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
-  [13C]H4(g)     -125.27   -128.13   -2.86  [13C]H4
+  [13C]H4(g)     -122.82   -125.68   -2.86  [13C]H4
   [13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
   [13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
   [14C][18O]2(g)  -19.88    -21.39   -1.50  [14C][18O]2
-  [14C]H4(g)     -136.30   -139.16   -2.86  [14C]H4
+  [14C]H4(g)     -133.86   -136.72   -2.86  [14C]H4
   [14C]O2(g)      -14.52    -15.99   -1.47  [14C]O2
   [14C]O[18O](g)  -16.90    -18.69   -1.79  [14C]O[18O]
-  [18O]2(g)       -15.41    -17.70   -2.29  [18O]2
+  [18O]2(g)       -16.63    -18.92   -2.29  [18O]2
   C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
   Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
   Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
@@ -46162,14 +46152,14 @@ O(0)          1.010e-12
   CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
   CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
   Calcite          -0.01     -8.49   -8.48  CaCO3
-  CH4(g)         -123.32   -126.18   -2.86  CH4
+  CH4(g)         -120.87   -123.73   -2.86  CH4
   CO2(g)           -1.53     -3.00   -1.47  CO2
   CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-  H2(g)           -36.89    -40.04   -3.15  H2
+  H2(g)           -36.28    -39.43   -3.15  H2
   H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
   H2O(g)           -1.51     -0.00    1.51  H2O
-  O2(g)            -9.41    -12.30   -2.89  O2
-  O[18O](g)       -12.11    -15.00   -2.89  O[18O]
+  O2(g)           -10.63    -13.52   -2.89  O2
+  O[18O](g)       -13.33    -16.22   -2.89  O[18O]
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -46233,13 +46223,13 @@ Calcite                                     3.36e-02
 
      R(18O)              	 1.99520e-03	        -4.9862  permil    
      R(13C)              	 1.11441e-02	        -3.2302  permil    
-     R(14C)              	 1.03202e-13	         8.7766  pmc       
+     R(14C)              	 1.03202e-13	         8.7765  pmc       
      R(18O) H2O(l)       	 1.99520e-03	        -4.9878  permil    
      R(18O) OH-          	 1.92123e-03	        -41.875  permil    
      R(18O) H3O+         	 2.04133e-03	          18.02  permil    
      R(18O) O2(aq)       	 1.99520e-03	        -4.9878  permil    
      R(13C) CO2(aq)      	 1.10643e-02	        -10.364  permil    
-     R(14C) CO2(aq)      	 1.01730e-13	         8.6513  pmc       
+     R(14C) CO2(aq)      	 1.01729e-13	         8.6513  pmc       
      R(18O) CO2(aq)      	 2.07916e-03	         36.886  permil    
      R(18O) HCO3-        	 1.99520e-03	        -4.9878  permil    
      R(13C) HCO3-        	 1.11606e-02	         -1.754  permil    
@@ -46259,12 +46249,12 @@ Calcite                                     3.36e-02
 
 Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
 Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
-Alpha 18O O2(aq)/H2O(l)                           1   -2.2723e-09             0
+Alpha 18O O2(aq)/H2O(l)                           1   -2.2308e-09             0
 Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1   -1.7764e-12             0
+Alpha 18O HCO3-/H2O(l)                            1   -1.1102e-12             0
 Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
 Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1   -1.4578e-09             0
+Alpha 18O CO3-2/H2O(l)                            1    -1.605e-09             0
 Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
 Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
 Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
@@ -46284,14 +46274,14 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.989      Charge balance
-                                       pe  =  11.458      Adjusted to redox equilibrium
+                                       pe  =  11.130      Adjusted to redox equilibrium
                         Activity of water  =   0.998
                  Ionic strength (mol/kgw)  =   7.138e-03
                        Mass of water (kg)  =   9.971e-01
                  Total alkalinity (eq/kg)  =   4.902e-03
                        Total CO2 (mol/kg)  =   5.840e-03
                          Temperature (°C)  =  25.00
-                  Electrical balance (eq)  =   3.125e-13
+                  Electrical balance (eq)  =   3.398e-13
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
                                Iterations  =   2
                                   Total H  = 1.110126e+02
@@ -46306,7 +46296,7 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
    OH-             1.063e-07   9.713e-08    -6.973    -7.013    -0.039     (0)  
    H2O             5.556e+01   9.980e-01     1.745    -0.001     0.000     18.07
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -126.174  -126.174     0.001     (0)  
+   CH4             0.000e+00   0.000e+00  -123.550  -123.550     0.001     (0)  
 C(4)          5.840e-03
    HCO3-           4.704e-03   4.303e-03    -2.328    -2.366    -0.039     (0)  
    CO2             9.958e-04   9.974e-04    -3.002    -3.001     0.001     (0)  
@@ -46335,13 +46325,13 @@ Ca            2.451e-03
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    Ca[13C]O3       6.086e-08   6.096e-08    -7.216    -7.215     0.001     (0)  
    CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-H(0)          0.000e+00
-   H2              0.000e+00   0.000e+00   -40.042   -40.041     0.001     (0)  
-O(0)          1.006e-12
-   O2              5.010e-13   5.018e-13   -12.300   -12.299     0.001     (0)  
-   O[18O]          1.999e-15   2.003e-15   -14.699   -14.698     0.001     (0)  
+H(0)          8.226e-40
+   H2              4.113e-40   4.120e-40   -39.386   -39.385     0.001     (0)  
+O(0)          4.904e-14
+   O2              2.442e-14   2.446e-14   -13.612   -13.612     0.001     (0)  
+   O[18O]          9.745e-17   9.761e-17   -16.011   -16.011     0.001     (0)  
 [13C](-4)     0.000e+00
-   [13C]H4         0.000e+00   0.000e+00  -128.130  -128.130     0.001     (0)  
+   [13C]H4         0.000e+00   0.000e+00  -125.506  -125.506     0.001     (0)  
 [13C](4)      6.508e-05
    H[13C]O3-       5.249e-05   4.803e-05    -4.280    -4.319    -0.039     (0)  
    [13C]O2         1.102e-05   1.104e-05    -4.958    -4.957     0.001     (0)  
@@ -46361,7 +46351,7 @@ O(0)          1.006e-12
    H[13C]O[18O]2-   2.090e-10   1.912e-10    -9.680    -9.719    -0.039     (0)  
    [13C]O2[18O]-2   1.869e-10   1.309e-10    -9.728    -9.883    -0.155     (0)  
 [14C](-4)     0.000e+00
-   [14C]H4         0.000e+00   0.000e+00  -139.167  -139.166     0.001     (0)  
+   [14C]H4         0.000e+00   0.000e+00  -136.543  -136.542     0.001     (0)  
 [14C](4)      6.027e-16
    H[14C]O3-       4.868e-16   4.454e-16   -15.313   -15.351    -0.039     (0)  
    [14C]O2         1.013e-16   1.015e-16   -15.994   -15.994     0.001     (0)  
@@ -46389,23 +46379,23 @@ O(0)          1.006e-12
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-[18O](0)      2.003e-15
-   O[18O]          1.999e-15   2.003e-15   -14.699   -14.698     0.001     (0)  
-   [18O]2          1.994e-18   1.998e-18   -17.700   -17.699     0.001     (0)  
+[18O](0)      9.764e-17
+   O[18O]          9.745e-17   9.761e-17   -16.011   -16.011     0.001     (0)  
+   [18O]2          9.721e-20   9.737e-20   -19.012   -19.012     0.001     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
   [13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
-  [13C]H4(g)     -125.27   -128.13   -2.86  [13C]H4
+  [13C]H4(g)     -122.65   -125.51   -2.86  [13C]H4
   [13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
   [13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
   [14C][18O]2(g)  -19.89    -21.39   -1.50  [14C][18O]2
-  [14C]H4(g)     -136.31   -139.17   -2.86  [14C]H4
+  [14C]H4(g)     -133.68   -136.54   -2.86  [14C]H4
   [14C]O2(g)      -14.52    -15.99   -1.47  [14C]O2
   [14C]O[18O](g)  -16.91    -18.69   -1.79  [14C]O[18O]
-  [18O]2(g)       -15.41    -17.70   -2.29  [18O]2
+  [18O]2(g)       -16.72    -19.01   -2.29  [18O]2
   C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
   Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
   Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
@@ -46419,14 +46409,14 @@ O(0)          1.006e-12
   CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
   CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
   Calcite          -0.01     -8.49   -8.48  CaCO3
-  CH4(g)         -123.31   -126.17   -2.86  CH4
+  CH4(g)         -120.69   -123.55   -2.86  CH4
   CO2(g)           -1.53     -3.00   -1.47  CO2
   CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-  H2(g)           -36.89    -40.04   -3.15  H2
+  H2(g)           -36.24    -39.39   -3.15  H2
   H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
   H2O(g)           -1.51     -0.00    1.51  H2O
-  O2(g)            -9.41    -12.30   -2.89  O2
-  O[18O](g)       -12.11    -15.00   -2.89  O[18O]
+  O2(g)           -10.72    -13.61   -2.89  O2
+  O[18O](g)       -13.42    -16.31   -2.89  O[18O]
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -46503,10 +46493,10 @@ Calcite                                     3.41e-02
      R(14C) HCO3-        	 1.02210e-13	         8.6922  pmc       
      R(18O) CO3-2        	 1.99520e-03	        -4.9876  permil    
      R(13C) CO3-2        	 1.11448e-02	        -3.1635  permil    
-     R(14C) CO3-2        	 1.01917e-13	         8.6673  pmc       
+     R(14C) CO3-2        	 1.01917e-13	         8.6672  pmc       
      R(18O) Calcite      	 2.05264e-03	         23.659  permil    
      R(13C) Calcite      	 1.11830e-02	        0.24636  permil    
-     R(14C) Calcite      	 1.02616e-13	         8.7267  pmc       
+     R(14C) Calcite      	 1.02616e-13	         8.7266  pmc       
 
 --------------------------------Isotope Alphas---------------------------------
 
@@ -46516,12 +46506,12 @@ Calcite                                     3.41e-02
 
 Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
 Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
-Alpha 18O O2(aq)/H2O(l)                           1   -2.2292e-09             0
+Alpha 18O O2(aq)/H2O(l)                           1   -2.2519e-09             0
 Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1   -3.8858e-12             0
+Alpha 18O HCO3-/H2O(l)                            1   -6.3283e-12             0
 Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
 Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1    -1.648e-09             0
+Alpha 18O CO3-2/H2O(l)                            1   -1.5193e-09             0
 Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
 Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
 Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
@@ -46541,14 +46531,14 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.989      Charge balance
-                                       pe  =  11.458      Adjusted to redox equilibrium
+                                       pe  =  11.123      Adjusted to redox equilibrium
                         Activity of water  =   0.998
                  Ionic strength (mol/kgw)  =   7.138e-03
                        Mass of water (kg)  =   9.971e-01
                  Total alkalinity (eq/kg)  =   4.902e-03
                        Total CO2 (mol/kg)  =   5.840e-03
                          Temperature (°C)  =  25.00
-                  Electrical balance (eq)  =   3.125e-13
+                  Electrical balance (eq)  =   3.398e-13
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
                                Iterations  =   2
                                   Total H  = 1.110126e+02
@@ -46563,7 +46553,7 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
    OH-             1.063e-07   9.713e-08    -6.973    -7.013    -0.039     (0)  
    H2O             5.556e+01   9.980e-01     1.745    -0.001     0.000     18.07
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -126.172  -126.171     0.001     (0)  
+   CH4             0.000e+00   0.000e+00  -123.497  -123.496     0.001     (0)  
 C(4)          5.840e-03
    HCO3-           4.704e-03   4.303e-03    -2.328    -2.366    -0.039     (0)  
    CO2             9.958e-04   9.974e-04    -3.002    -3.001     0.001     (0)  
@@ -46592,13 +46582,13 @@ Ca            2.451e-03
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    Ca[13C]O3       6.086e-08   6.096e-08    -7.216    -7.215     0.001     (0)  
    CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-H(0)          0.000e+00
-   H2              0.000e+00   0.000e+00   -40.041   -40.041     0.001     (0)  
-O(0)          1.003e-12
-   O2              4.996e-13   5.005e-13   -12.301   -12.301     0.001     (0)  
-   O[18O]          1.994e-15   1.997e-15   -14.700   -14.700     0.001     (0)  
+H(0)          8.482e-40
+   H2              4.241e-40   4.248e-40   -39.373   -39.372     0.001     (0)  
+O(0)          4.612e-14
+   O2              2.297e-14   2.301e-14   -13.639   -13.638     0.001     (0)  
+   O[18O]          9.166e-17   9.181e-17   -16.038   -16.037     0.001     (0)  
 [13C](-4)     0.000e+00
-   [13C]H4         0.000e+00   0.000e+00  -128.128  -128.127     0.001     (0)  
+   [13C]H4         0.000e+00   0.000e+00  -125.453  -125.452     0.001     (0)  
 [13C](4)      6.508e-05
    H[13C]O3-       5.250e-05   4.803e-05    -4.280    -4.319    -0.039     (0)  
    [13C]O2         1.102e-05   1.104e-05    -4.958    -4.957     0.001     (0)  
@@ -46618,7 +46608,7 @@ O(0)          1.003e-12
    H[13C]O[18O]2-   2.090e-10   1.912e-10    -9.680    -9.719    -0.039     (0)  
    [13C]O2[18O]-2   1.869e-10   1.309e-10    -9.728    -9.883    -0.155     (0)  
 [14C](-4)     0.000e+00
-   [14C]H4         0.000e+00   0.000e+00  -139.170  -139.169     0.001     (0)  
+   [14C]H4         0.000e+00   0.000e+00  -136.495  -136.494     0.001     (0)  
 [14C](4)      5.951e-16
    H[14C]O3-       4.807e-16   4.398e-16   -15.318   -15.357    -0.039     (0)  
    [14C]O2         1.000e-16   1.002e-16   -16.000   -15.999     0.001     (0)  
@@ -46646,23 +46636,23 @@ O(0)          1.003e-12
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-[18O](0)      1.998e-15
-   O[18O]          1.994e-15   1.997e-15   -14.700   -14.700     0.001     (0)  
-   [18O]2          1.989e-18   1.992e-18   -17.701   -17.701     0.001     (0)  
+[18O](0)      9.184e-17
+   O[18O]          9.166e-17   9.181e-17   -16.038   -16.037     0.001     (0)  
+   [18O]2          9.144e-20   9.159e-20   -19.039   -19.038     0.001     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
   [13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
-  [13C]H4(g)     -125.27   -128.13   -2.86  [13C]H4
+  [13C]H4(g)     -122.59   -125.45   -2.86  [13C]H4
   [13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
   [13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
   [14C][18O]2(g)  -19.90    -21.40   -1.50  [14C][18O]2
-  [14C]H4(g)     -136.31   -139.17   -2.86  [14C]H4
+  [14C]H4(g)     -133.63   -136.49   -2.86  [14C]H4
   [14C]O2(g)      -14.53    -16.00   -1.47  [14C]O2
   [14C]O[18O](g)  -16.91    -18.70   -1.79  [14C]O[18O]
-  [18O]2(g)       -15.41    -17.70   -2.29  [18O]2
+  [18O]2(g)       -16.75    -19.04   -2.29  [18O]2
   C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
   Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
   Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
@@ -46676,14 +46666,14 @@ O(0)          1.003e-12
   CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
   CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
   Calcite          -0.01     -8.49   -8.48  CaCO3
-  CH4(g)         -123.31   -126.17   -2.86  CH4
+  CH4(g)         -120.64   -123.50   -2.86  CH4
   CO2(g)           -1.53     -3.00   -1.47  CO2
   CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-  H2(g)           -36.89    -40.04   -3.15  H2
+  H2(g)           -36.22    -39.37   -3.15  H2
   H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
   H2O(g)           -1.51     -0.00    1.51  H2O
-  O2(g)            -9.41    -12.30   -2.89  O2
-  O[18O](g)       -12.11    -15.00   -2.89  O[18O]
+  O2(g)           -10.75    -13.64   -2.89  O2
+  O[18O](g)       -13.45    -16.34   -2.89  O[18O]
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -46753,7 +46743,7 @@ Calcite                                     3.46e-02
      R(18O) H3O+         	 2.04133e-03	          18.02  permil    
      R(18O) O2(aq)       	 1.99520e-03	        -4.9875  permil    
      R(13C) CO2(aq)      	 1.10648e-02	        -10.318  permil    
-     R(14C) CO2(aq)      	 9.92117e-14	         8.4372  pmc       
+     R(14C) CO2(aq)      	 9.92116e-14	         8.4372  pmc       
      R(18O) CO2(aq)      	 2.07917e-03	         36.887  permil    
      R(18O) HCO3-        	 1.99520e-03	        -4.9875  permil    
      R(13C) HCO3-        	 1.11611e-02	        -1.7083  permil    
@@ -46773,12 +46763,12 @@ Calcite                                     3.46e-02
 
 Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
 Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
-Alpha 18O O2(aq)/H2O(l)                           1   -2.2466e-09             0
+Alpha 18O O2(aq)/H2O(l)                           1   -2.2695e-09             0
 Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1    -4.996e-12             0
+Alpha 18O HCO3-/H2O(l)                            1   -2.9976e-12             0
 Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
 Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1   -1.7233e-09             0
+Alpha 18O CO3-2/H2O(l)                            1   -1.6634e-09             0
 Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
 Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
 Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
@@ -46798,14 +46788,14 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.989      Charge balance
-                                       pe  =  11.461      Adjusted to redox equilibrium
+                                       pe  =  11.170      Adjusted to redox equilibrium
                         Activity of water  =   0.998
                  Ionic strength (mol/kgw)  =   7.138e-03
                        Mass of water (kg)  =   9.971e-01
                  Total alkalinity (eq/kg)  =   4.902e-03
                        Total CO2 (mol/kg)  =   5.840e-03
                          Temperature (°C)  =  25.00
-                  Electrical balance (eq)  =   3.125e-13
+                  Electrical balance (eq)  =   3.398e-13
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
                                Iterations  =   2
                                   Total H  = 1.110126e+02
@@ -46820,7 +46810,7 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
    OH-             1.063e-07   9.713e-08    -6.973    -7.013    -0.039     (0)  
    H2O             5.556e+01   9.980e-01     1.745    -0.001     0.000     18.07
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -126.199  -126.198     0.001     (0)  
+   CH4             0.000e+00   0.000e+00  -123.873  -123.872     0.001     (0)  
 C(4)          5.840e-03
    HCO3-           4.704e-03   4.303e-03    -2.328    -2.366    -0.039     (0)  
    CO2             9.958e-04   9.974e-04    -3.002    -3.001     0.001     (0)  
@@ -46849,13 +46839,13 @@ Ca            2.451e-03
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    Ca[13C]O3       6.086e-08   6.096e-08    -7.216    -7.215     0.001     (0)  
    CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-H(0)          0.000e+00
-   H2              0.000e+00   0.000e+00   -40.048   -40.047     0.001     (0)  
-O(0)          1.035e-12
-   O2              5.155e-13   5.163e-13   -12.288   -12.287     0.001     (0)  
-   O[18O]          2.057e-15   2.060e-15   -14.687   -14.686     0.001     (0)  
+H(0)          6.833e-40
+   H2              3.416e-40   3.422e-40   -39.466   -39.466     0.001     (0)  
+O(0)          7.108e-14
+   O2              3.540e-14   3.545e-14   -13.451   -13.450     0.001     (0)  
+   O[18O]          1.412e-16   1.415e-16   -15.850   -15.849     0.001     (0)  
 [13C](-4)     0.000e+00
-   [13C]H4         0.000e+00   0.000e+00  -128.155  -128.154     0.001     (0)  
+   [13C]H4         0.000e+00   0.000e+00  -125.829  -125.828     0.001     (0)  
 [13C](4)      6.508e-05
    H[13C]O3-       5.250e-05   4.803e-05    -4.280    -4.319    -0.039     (0)  
    [13C]O2         1.102e-05   1.104e-05    -4.958    -4.957     0.001     (0)  
@@ -46875,7 +46865,7 @@ O(0)          1.035e-12
    H[13C]O[18O]2-   2.090e-10   1.912e-10    -9.680    -9.719    -0.039     (0)  
    [13C]O2[18O]-2   1.869e-10   1.309e-10    -9.728    -9.883    -0.155     (0)  
 [14C](-4)     0.000e+00
-   [14C]H4         0.000e+00   0.000e+00  -139.203  -139.202     0.001     (0)  
+   [14C]H4         0.000e+00   0.000e+00  -136.876  -136.875     0.001     (0)  
 [14C](4)      5.878e-16
    H[14C]O3-       4.748e-16   4.344e-16   -15.323   -15.362    -0.039     (0)  
    [14C]O2         9.880e-17   9.896e-17   -16.005   -16.005     0.001     (0)  
@@ -46903,23 +46893,23 @@ O(0)          1.035e-12
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-[18O](0)      2.061e-15
-   O[18O]          2.057e-15   2.060e-15   -14.687   -14.686     0.001     (0)  
-   [18O]2          2.052e-18   2.055e-18   -17.688   -17.687     0.001     (0)  
+[18O](0)      1.415e-16
+   O[18O]          1.412e-16   1.415e-16   -15.850   -15.849     0.001     (0)  
+   [18O]2          1.409e-19   1.411e-19   -18.851   -18.850     0.001     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
   [13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
-  [13C]H4(g)     -125.29   -128.15   -2.86  [13C]H4
+  [13C]H4(g)     -122.97   -125.83   -2.86  [13C]H4
   [13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
   [13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
   [14C][18O]2(g)  -19.90    -21.40   -1.50  [14C][18O]2
-  [14C]H4(g)     -136.34   -139.20   -2.86  [14C]H4
+  [14C]H4(g)     -134.02   -136.88   -2.86  [14C]H4
   [14C]O2(g)      -14.54    -16.00   -1.47  [14C]O2
   [14C]O[18O](g)  -16.92    -18.70   -1.79  [14C]O[18O]
-  [18O]2(g)       -15.40    -17.69   -2.29  [18O]2
+  [18O]2(g)       -16.56    -18.85   -2.29  [18O]2
   C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
   Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
   Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
@@ -46933,14 +46923,14 @@ O(0)          1.035e-12
   CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
   CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
   Calcite          -0.01     -8.49   -8.48  CaCO3
-  CH4(g)         -123.34   -126.20   -2.86  CH4
+  CH4(g)         -121.01   -123.87   -2.86  CH4
   CO2(g)           -1.53     -3.00   -1.47  CO2
   CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-  H2(g)           -36.90    -40.05   -3.15  H2
+  H2(g)           -36.32    -39.47   -3.15  H2
   H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
   H2O(g)           -1.51     -0.00    1.51  H2O
-  O2(g)            -9.39    -12.29   -2.89  O2
-  O[18O](g)       -12.09    -14.99   -2.89  O[18O]
+  O2(g)           -10.56    -13.45   -2.89  O2
+  O[18O](g)       -13.26    -16.15   -2.89  O[18O]
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -47004,20 +46994,20 @@ Calcite                                     3.51e-02
 
      R(18O)              	 1.99520e-03	        -4.9858  permil    
      R(13C)              	 1.11448e-02	        -3.1627  permil    
-     R(14C)              	 9.94179e-14	         8.4547  pmc       
+     R(14C)              	 9.94178e-14	         8.4547  pmc       
      R(18O) H2O(l)       	 1.99520e-03	        -4.9873  permil    
      R(18O) OH-          	 1.92123e-03	        -41.875  permil    
      R(18O) H3O+         	 2.04133e-03	         18.021  permil    
      R(18O) O2(aq)       	 1.99520e-03	        -4.9873  permil    
      R(13C) CO2(aq)      	 1.10651e-02	        -10.297  permil    
-     R(14C) CO2(aq)      	 9.79990e-14	          8.334  pmc       
+     R(14C) CO2(aq)      	 9.79989e-14	          8.334  pmc       
      R(18O) CO2(aq)      	 2.07917e-03	         36.887  permil    
      R(18O) HCO3-        	 1.99520e-03	        -4.9873  permil    
      R(13C) HCO3-        	 1.11613e-02	        -1.6863  permil    
-     R(14C) HCO3-        	 9.97116e-14	         8.4797  pmc       
+     R(14C) HCO3-        	 9.97115e-14	         8.4797  pmc       
      R(18O) CO3-2        	 1.99520e-03	        -4.9873  permil    
      R(13C) CO3-2        	 1.11453e-02	         -3.119  permil    
-     R(14C) CO3-2        	 9.94256e-14	         8.4554  pmc       
+     R(14C) CO3-2        	 9.94255e-14	         8.4554  pmc       
      R(18O) Calcite      	 2.05264e-03	         23.659  permil    
      R(13C) Calcite      	 1.11835e-02	        0.29097  permil    
      R(14C) Calcite      	 1.00107e-13	         8.5133  pmc       
@@ -47030,12 +47020,12 @@ Calcite                                     3.51e-02
 
 Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
 Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
-Alpha 18O O2(aq)/H2O(l)                           1   -2.2934e-09             0
+Alpha 18O O2(aq)/H2O(l)                           1   -2.2508e-09             0
 Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1   -6.5503e-12             0
+Alpha 18O HCO3-/H2O(l)                            1    -4.996e-12             0
 Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
 Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1   -1.6028e-09             0
+Alpha 18O CO3-2/H2O(l)                            1   -1.6122e-09             0
 Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
 Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
 Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
@@ -47055,14 +47045,14 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.989      Charge balance
-                                       pe  =  11.457      Adjusted to redox equilibrium
+                                       pe  =  11.114      Adjusted to redox equilibrium
                         Activity of water  =   0.998
                  Ionic strength (mol/kgw)  =   7.138e-03
                        Mass of water (kg)  =   9.971e-01
                  Total alkalinity (eq/kg)  =   4.902e-03
                        Total CO2 (mol/kg)  =   5.840e-03
                          Temperature (°C)  =  25.00
-                  Electrical balance (eq)  =   3.125e-13
+                  Electrical balance (eq)  =   3.398e-13
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
                                Iterations  =   2
                                   Total H  = 1.110126e+02
@@ -47077,7 +47067,7 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
    OH-             1.063e-07   9.713e-08    -6.973    -7.013    -0.039     (0)  
    H2O             5.556e+01   9.980e-01     1.745    -0.001     0.000     18.07
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -126.169  -126.168     0.001     (0)  
+   CH4             0.000e+00   0.000e+00  -123.428  -123.427     0.001     (0)  
 C(4)          5.840e-03
    HCO3-           4.704e-03   4.303e-03    -2.328    -2.366    -0.039     (0)  
    CO2             9.958e-04   9.974e-04    -3.002    -3.001     0.001     (0)  
@@ -47106,13 +47096,13 @@ Ca            2.451e-03
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    Ca[13C]O3       6.086e-08   6.096e-08    -7.216    -7.215     0.001     (0)  
    CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-H(0)          0.000e+00
-   H2              0.000e+00   0.000e+00   -40.040   -40.040     0.001     (0)  
-O(0)          9.995e-13
-   O2              4.978e-13   4.986e-13   -12.303   -12.302     0.001     (0)  
-   O[18O]          1.986e-15   1.990e-15   -14.702   -14.701     0.001     (0)  
+H(0)          8.828e-40
+   H2              4.414e-40   4.421e-40   -39.355   -39.354     0.001     (0)  
+O(0)          4.258e-14
+   O2              2.121e-14   2.124e-14   -13.674   -13.673     0.001     (0)  
+   O[18O]          8.462e-17   8.476e-17   -16.073   -16.072     0.001     (0)  
 [13C](-4)     0.000e+00
-   [13C]H4         0.000e+00   0.000e+00  -128.125  -128.124     0.001     (0)  
+   [13C]H4         0.000e+00   0.000e+00  -125.384  -125.383     0.001     (0)  
 [13C](4)      6.508e-05
    H[13C]O3-       5.250e-05   4.803e-05    -4.280    -4.319    -0.039     (0)  
    [13C]O2         1.102e-05   1.104e-05    -4.958    -4.957     0.001     (0)  
@@ -47132,7 +47122,7 @@ O(0)          9.995e-13
    H[13C]O[18O]2-   2.090e-10   1.912e-10    -9.680    -9.719    -0.039     (0)  
    [13C]O2[18O]-2   1.869e-10   1.309e-10    -9.728    -9.883    -0.155     (0)  
 [14C](-4)     0.000e+00
-   [14C]H4         0.000e+00   0.000e+00  -139.178  -139.177     0.001     (0)  
+   [14C]H4         0.000e+00   0.000e+00  -136.436  -136.436     0.001     (0)  
 [14C](4)      5.806e-16
    H[14C]O3-       4.690e-16   4.291e-16   -15.329   -15.367    -0.039     (0)  
    [14C]O2         9.759e-17   9.775e-17   -16.011   -16.010     0.001     (0)  
@@ -47160,23 +47150,23 @@ O(0)          9.995e-13
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-[18O](0)      1.990e-15
-   O[18O]          1.986e-15   1.990e-15   -14.702   -14.701     0.001     (0)  
-   [18O]2          1.981e-18   1.985e-18   -17.703   -17.702     0.001     (0)  
+[18O](0)      8.479e-17
+   O[18O]          8.462e-17   8.476e-17   -16.073   -16.072     0.001     (0)  
+   [18O]2          8.441e-20   8.455e-20   -19.074   -19.073     0.001     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
   [13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
-  [13C]H4(g)     -125.26   -128.12   -2.86  [13C]H4
+  [13C]H4(g)     -122.52   -125.38   -2.86  [13C]H4
   [13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
   [13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
   [14C][18O]2(g)  -19.91    -21.41   -1.50  [14C][18O]2
-  [14C]H4(g)     -136.32   -139.18   -2.86  [14C]H4
+  [14C]H4(g)     -133.58   -136.44   -2.86  [14C]H4
   [14C]O2(g)      -14.54    -16.01   -1.47  [14C]O2
   [14C]O[18O](g)  -16.92    -18.71   -1.79  [14C]O[18O]
-  [18O]2(g)       -15.41    -17.70   -2.29  [18O]2
+  [18O]2(g)       -16.78    -19.07   -2.29  [18O]2
   C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
   Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
   Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
@@ -47190,14 +47180,14 @@ O(0)          9.995e-13
   CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
   CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
   Calcite          -0.01     -8.49   -8.48  CaCO3
-  CH4(g)         -123.31   -126.17   -2.86  CH4
+  CH4(g)         -120.57   -123.43   -2.86  CH4
   CO2(g)           -1.53     -3.00   -1.47  CO2
   CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-  H2(g)           -36.89    -40.04   -3.15  H2
+  H2(g)           -36.20    -39.35   -3.15  H2
   H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
   H2O(g)           -1.51     -0.00    1.51  H2O
-  O2(g)            -9.41    -12.30   -2.89  O2
-  O[18O](g)       -12.11    -15.00   -2.89  O[18O]
+  O2(g)           -10.78    -13.67   -2.89  O2
+  O[18O](g)       -13.48    -16.37   -2.89  O[18O]
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -47261,23 +47251,23 @@ Calcite                                     3.56e-02
 
      R(18O)              	 1.99520e-03	        -4.9857  permil    
      R(13C)              	 1.11451e-02	        -3.1413  permil    
-     R(14C)              	 9.82173e-14	         8.3526  pmc       
+     R(14C)              	 9.82172e-14	         8.3526  pmc       
      R(18O) H2O(l)       	 1.99520e-03	        -4.9872  permil    
      R(18O) OH-          	 1.92123e-03	        -41.875  permil    
      R(18O) H3O+         	 2.04134e-03	         18.021  permil    
      R(18O) O2(aq)       	 1.99520e-03	        -4.9872  permil    
      R(13C) CO2(aq)      	 1.10653e-02	        -10.275  permil    
-     R(14C) CO2(aq)      	 9.68155e-14	         8.2334  pmc       
+     R(14C) CO2(aq)      	 9.68154e-14	         8.2334  pmc       
      R(18O) CO2(aq)      	 2.07917e-03	         36.887  permil    
      R(18O) HCO3-        	 1.99520e-03	        -4.9872  permil    
      R(13C) HCO3-        	 1.11616e-02	        -1.6649  permil    
-     R(14C) HCO3-        	 9.85074e-14	         8.3773  pmc       
+     R(14C) HCO3-        	 9.85073e-14	         8.3773  pmc       
      R(18O) CO3-2        	 1.99520e-03	        -4.9872  permil    
      R(13C) CO3-2        	 1.11456e-02	        -3.0976  permil    
-     R(14C) CO3-2        	 9.82249e-14	         8.3533  pmc       
+     R(14C) CO3-2        	 9.82248e-14	         8.3532  pmc       
      R(18O) Calcite      	 2.05264e-03	         23.659  permil    
      R(13C) Calcite      	 1.11837e-02	        0.31246  permil    
-     R(14C) Calcite      	 9.88980e-14	         8.4105  pmc       
+     R(14C) Calcite      	 9.88979e-14	         8.4105  pmc       
 
 --------------------------------Isotope Alphas---------------------------------
 
@@ -47287,12 +47277,12 @@ Calcite                                     3.56e-02
 
 Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
 Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
-Alpha 18O O2(aq)/H2O(l)                           1   -2.2716e-09             0
+Alpha 18O O2(aq)/H2O(l)                           1   -2.2612e-09             0
 Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1    -5.218e-12             0
+Alpha 18O HCO3-/H2O(l)                            1   -3.4417e-12             0
 Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
 Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1   -1.8134e-09             0
+Alpha 18O CO3-2/H2O(l)                            1   -1.8213e-09             0
 Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
 Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
 Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
@@ -47312,14 +47302,14 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.989      Charge balance
-                                       pe  =  11.455      Adjusted to redox equilibrium
+                                       pe  =  11.048      Adjusted to redox equilibrium
                         Activity of water  =   0.998
                  Ionic strength (mol/kgw)  =   7.138e-03
                        Mass of water (kg)  =   9.971e-01
                  Total alkalinity (eq/kg)  =   4.902e-03
                        Total CO2 (mol/kg)  =   5.840e-03
                          Temperature (°C)  =  25.00
-                  Electrical balance (eq)  =   3.125e-13
+                  Electrical balance (eq)  =   3.398e-13
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
                                Iterations  =   2
                                   Total H  = 1.110126e+02
@@ -47334,7 +47324,7 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
    OH-             1.063e-07   9.713e-08    -6.973    -7.013    -0.039     (0)  
    H2O             5.556e+01   9.980e-01     1.745    -0.001     0.000     18.07
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -126.152  -126.151     0.001     (0)  
+   CH4             0.000e+00   0.000e+00  -122.895  -122.894     0.001     (0)  
 C(4)          5.840e-03
    HCO3-           4.704e-03   4.303e-03    -2.328    -2.366    -0.039     (0)  
    CO2             9.958e-04   9.974e-04    -3.002    -3.001     0.001     (0)  
@@ -47363,13 +47353,13 @@ Ca            2.451e-03
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    Ca[13C]O3       6.086e-08   6.096e-08    -7.216    -7.215     0.001     (0)  
    CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-H(0)          0.000e+00
-   H2              0.000e+00   0.000e+00   -40.036   -40.035     0.001     (0)  
-O(0)          9.800e-13
-   O2              4.881e-13   4.889e-13   -12.312   -12.311     0.001     (0)  
-   O[18O]          1.948e-15   1.951e-15   -14.711   -14.710     0.001     (0)  
+H(0)          1.200e-39
+   H2              5.999e-40   6.009e-40   -39.222   -39.221     0.001     (0)  
+O(0)          2.305e-14
+   O2              1.148e-14   1.150e-14   -13.940   -13.939     0.001     (0)  
+   O[18O]          4.581e-17   4.589e-17   -16.339   -16.338     0.001     (0)  
 [13C](-4)     0.000e+00
-   [13C]H4         0.000e+00   0.000e+00  -128.108  -128.107     0.001     (0)  
+   [13C]H4         0.000e+00   0.000e+00  -124.851  -124.850     0.001     (0)  
 [13C](4)      6.509e-05
    H[13C]O3-       5.250e-05   4.803e-05    -4.280    -4.318    -0.039     (0)  
    [13C]O2         1.102e-05   1.104e-05    -4.958    -4.957     0.001     (0)  
@@ -47389,7 +47379,7 @@ O(0)          9.800e-13
    H[13C]O[18O]2-   2.090e-10   1.912e-10    -9.680    -9.719    -0.039     (0)  
    [13C]O2[18O]-2   1.869e-10   1.309e-10    -9.728    -9.883    -0.155     (0)  
 [14C](-4)     0.000e+00
-   [14C]H4         0.000e+00   0.000e+00  -139.166  -139.165     0.001     (0)  
+   [14C]H4         0.000e+00   0.000e+00  -135.909  -135.908     0.001     (0)  
 [14C](4)      5.736e-16
    H[14C]O3-       4.633e-16   4.239e-16   -15.334   -15.373    -0.039     (0)  
    [14C]O2         9.641e-17   9.657e-17   -16.016   -16.015     0.001     (0)  
@@ -47417,23 +47407,23 @@ O(0)          9.800e-13
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-[18O](0)      1.951e-15
-   O[18O]          1.948e-15   1.951e-15   -14.711   -14.710     0.001     (0)  
-   [18O]2          1.943e-18   1.946e-18   -17.712   -17.711     0.001     (0)  
+[18O](0)      4.591e-17
+   O[18O]          4.581e-17   4.589e-17   -16.339   -16.338     0.001     (0)  
+   [18O]2          4.570e-20   4.578e-20   -19.340   -19.339     0.001     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
   [13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
-  [13C]H4(g)     -125.25   -128.11   -2.86  [13C]H4
+  [13C]H4(g)     -121.99   -124.85   -2.86  [13C]H4
   [13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
   [13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
   [14C][18O]2(g)  -19.91    -21.42   -1.50  [14C][18O]2
-  [14C]H4(g)     -136.31   -139.17   -2.86  [14C]H4
+  [14C]H4(g)     -133.05   -135.91   -2.86  [14C]H4
   [14C]O2(g)      -14.55    -16.02   -1.47  [14C]O2
   [14C]O[18O](g)  -16.93    -18.72   -1.79  [14C]O[18O]
-  [18O]2(g)       -15.42    -17.71   -2.29  [18O]2
+  [18O]2(g)       -17.05    -19.34   -2.29  [18O]2
   C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
   Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
   Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
@@ -47447,14 +47437,14 @@ O(0)          9.800e-13
   CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
   CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
   Calcite          -0.01     -8.49   -8.48  CaCO3
-  CH4(g)         -123.29   -126.15   -2.86  CH4
+  CH4(g)         -120.03   -122.89   -2.86  CH4
   CO2(g)           -1.53     -3.00   -1.47  CO2
   CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-  H2(g)           -36.89    -40.04   -3.15  H2
+  H2(g)           -36.07    -39.22   -3.15  H2
   H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
   H2O(g)           -1.51     -0.00    1.51  H2O
-  O2(g)            -9.42    -12.31   -2.89  O2
-  O[18O](g)       -12.12    -15.01   -2.89  O[18O]
+  O2(g)           -11.05    -13.94   -2.89  O2
+  O[18O](g)       -13.75    -16.64   -2.89  O[18O]
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -47518,23 +47508,23 @@ Calcite                                     3.61e-02
 
      R(18O)              	 1.99520e-03	        -4.9856  permil    
      R(13C)              	 1.11453e-02	        -3.1204  permil    
-     R(14C)              	 9.70454e-14	         8.2529  pmc       
+     R(14C)              	 9.70453e-14	         8.2529  pmc       
      R(18O) H2O(l)       	 1.99520e-03	        -4.9871  permil    
      R(18O) OH-          	 1.92123e-03	        -41.875  permil    
      R(18O) H3O+         	 2.04134e-03	         18.021  permil    
      R(18O) O2(aq)       	 1.99520e-03	        -4.9871  permil    
      R(13C) CO2(aq)      	 1.10656e-02	        -10.255  permil    
-     R(14C) CO2(aq)      	 9.56603e-14	         8.1352  pmc       
+     R(14C) CO2(aq)      	 9.56602e-14	         8.1352  pmc       
      R(18O) CO2(aq)      	 2.07917e-03	         36.887  permil    
      R(18O) HCO3-        	 1.99520e-03	        -4.9871  permil    
      R(13C) HCO3-        	 1.11618e-02	         -1.644  permil    
      R(14C) HCO3-        	 9.73320e-14	         8.2773  pmc       
      R(18O) CO3-2        	 1.99520e-03	        -4.9871  permil    
      R(13C) CO3-2        	 1.11458e-02	        -3.0767  permil    
-     R(14C) CO3-2        	 9.70529e-14	         8.2536  pmc       
+     R(14C) CO3-2        	 9.70528e-14	         8.2536  pmc       
      R(18O) Calcite      	 2.05264e-03	         23.659  permil    
      R(13C) Calcite      	 1.11839e-02	        0.33345  permil    
-     R(14C) Calcite      	 9.77180e-14	         8.3101  pmc       
+     R(14C) Calcite      	 9.77179e-14	         8.3101  pmc       
 
 --------------------------------Isotope Alphas---------------------------------
 
@@ -47544,12 +47534,12 @@ Calcite                                     3.61e-02
 
 Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
 Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
-Alpha 18O O2(aq)/H2O(l)                           1   -2.2795e-09             0
+Alpha 18O O2(aq)/H2O(l)                           1   -2.2686e-09             0
 Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1   -6.6613e-13             0
+Alpha 18O HCO3-/H2O(l)                            1   -1.9984e-12             0
 Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
 Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1   -1.7241e-09             0
+Alpha 18O CO3-2/H2O(l)                            1   -1.6632e-09             0
 Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
 Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
 Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
@@ -47569,14 +47559,14 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.989      Charge balance
-                                       pe  =  11.454      Adjusted to redox equilibrium
+                                       pe  =  11.018      Adjusted to redox equilibrium
                         Activity of water  =   0.998
                  Ionic strength (mol/kgw)  =   7.138e-03
                        Mass of water (kg)  =   9.971e-01
                  Total alkalinity (eq/kg)  =   4.902e-03
                        Total CO2 (mol/kg)  =   5.840e-03
                          Temperature (°C)  =  25.00
-                  Electrical balance (eq)  =   3.125e-13
+                  Electrical balance (eq)  =   3.398e-13
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
                                Iterations  =   2
                                   Total H  = 1.110126e+02
@@ -47591,7 +47581,7 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
    OH-             1.063e-07   9.713e-08    -6.973    -7.013    -0.039     (0)  
    H2O             5.556e+01   9.980e-01     1.745    -0.001     0.000     18.07
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -126.141  -126.140     0.001     (0)  
+   CH4             0.000e+00   0.000e+00  -122.656  -122.656     0.001     (0)  
 C(4)          5.840e-03
    HCO3-           4.704e-03   4.303e-03    -2.328    -2.366    -0.039     (0)  
    CO2             9.958e-04   9.974e-04    -3.002    -3.001     0.001     (0)  
@@ -47620,13 +47610,13 @@ Ca            2.451e-03
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    Ca[13C]O3       6.086e-08   6.096e-08    -7.216    -7.215     0.001     (0)  
    CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-H(0)          0.000e+00
-   H2              0.000e+00   0.000e+00   -40.033   -40.033     0.001     (0)  
-O(0)          9.677e-13
-   O2              4.819e-13   4.827e-13   -12.317   -12.316     0.001     (0)  
-   O[18O]          1.923e-15   1.926e-15   -14.716   -14.715     0.001     (0)  
+H(0)          1.376e-39
+   H2              6.881e-40   6.892e-40   -39.162   -39.162     0.001     (0)  
+O(0)          1.752e-14
+   O2              8.726e-15   8.741e-15   -14.059   -14.058     0.001     (0)  
+   O[18O]          3.482e-17   3.488e-17   -16.458   -16.457     0.001     (0)  
 [13C](-4)     0.000e+00
-   [13C]H4         0.000e+00   0.000e+00  -128.097  -128.096     0.001     (0)  
+   [13C]H4         0.000e+00   0.000e+00  -124.612  -124.612     0.001     (0)  
 [13C](4)      6.509e-05
    H[13C]O3-       5.250e-05   4.803e-05    -4.280    -4.318    -0.039     (0)  
    [13C]O2         1.102e-05   1.104e-05    -4.958    -4.957     0.001     (0)  
@@ -47646,7 +47636,7 @@ O(0)          9.677e-13
    H[13C]O[18O]2-   2.090e-10   1.912e-10    -9.680    -9.719    -0.039     (0)  
    [13C]O2[18O]-2   1.869e-10   1.309e-10    -9.728    -9.883    -0.155     (0)  
 [14C](-4)     0.000e+00
-   [14C]H4         0.000e+00   0.000e+00  -139.160  -139.159     0.001     (0)  
+   [14C]H4         0.000e+00   0.000e+00  -135.676  -135.675     0.001     (0)  
 [14C](4)      5.667e-16
    H[14C]O3-       4.578e-16   4.188e-16   -15.339   -15.378    -0.039     (0)  
    [14C]O2         9.526e-17   9.542e-17   -16.021   -16.020     0.001     (0)  
@@ -47674,23 +47664,23 @@ O(0)          9.677e-13
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-[18O](0)      1.927e-15
-   O[18O]          1.923e-15   1.926e-15   -14.716   -14.715     0.001     (0)  
-   [18O]2          1.918e-18   1.922e-18   -17.717   -17.716     0.001     (0)  
+[18O](0)      3.489e-17
+   O[18O]          3.482e-17   3.488e-17   -16.458   -16.457     0.001     (0)  
+   [18O]2          3.474e-20   3.480e-20   -19.459   -19.458     0.001     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
   [13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
-  [13C]H4(g)     -125.24   -128.10   -2.86  [13C]H4
+  [13C]H4(g)     -121.75   -124.61   -2.86  [13C]H4
   [13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
   [13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
   [14C][18O]2(g)  -19.92    -21.42   -1.50  [14C][18O]2
-  [14C]H4(g)     -136.30   -139.16   -2.86  [14C]H4
+  [14C]H4(g)     -132.81   -135.67   -2.86  [14C]H4
   [14C]O2(g)      -14.55    -16.02   -1.47  [14C]O2
   [14C]O[18O](g)  -16.93    -18.72   -1.79  [14C]O[18O]
-  [18O]2(g)       -15.43    -17.72   -2.29  [18O]2
+  [18O]2(g)       -17.17    -19.46   -2.29  [18O]2
   C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
   Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
   Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
@@ -47704,14 +47694,14 @@ O(0)          9.677e-13
   CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
   CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
   Calcite          -0.01     -8.49   -8.48  CaCO3
-  CH4(g)         -123.28   -126.14   -2.86  CH4
+  CH4(g)         -119.80   -122.66   -2.86  CH4
   CO2(g)           -1.53     -3.00   -1.47  CO2
   CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-  H2(g)           -36.88    -40.03   -3.15  H2
+  H2(g)           -36.01    -39.16   -3.15  H2
   H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
   H2O(g)           -1.51     -0.00    1.51  H2O
-  O2(g)            -9.42    -12.32   -2.89  O2
-  O[18O](g)       -12.12    -15.02   -2.89  O[18O]
+  O2(g)           -11.17    -14.06   -2.89  O2
+  O[18O](g)       -13.87    -16.76   -2.89  O[18O]
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -47775,23 +47765,23 @@ Calcite                                     3.66e-02
 
      R(18O)              	 1.99520e-03	        -4.9854  permil    
      R(13C)              	 1.11455e-02	           -3.1  permil    
-     R(14C)              	 9.59011e-14	         8.1556  pmc       
+     R(14C)              	 9.59010e-14	         8.1556  pmc       
      R(18O) H2O(l)       	 1.99520e-03	        -4.9869  permil    
      R(18O) OH-          	 1.92123e-03	        -41.874  permil    
      R(18O) H3O+         	 2.04134e-03	         18.021  permil    
      R(18O) O2(aq)       	 1.99520e-03	        -4.9869  permil    
      R(13C) CO2(aq)      	 1.10658e-02	        -10.234  permil    
-     R(14C) CO2(aq)      	 9.45324e-14	         8.0392  pmc       
+     R(14C) CO2(aq)      	 9.45323e-14	         8.0392  pmc       
      R(18O) CO2(aq)      	 2.07917e-03	         36.887  permil    
      R(18O) HCO3-        	 1.99520e-03	        -4.9869  permil    
      R(13C) HCO3-        	 1.11620e-02	        -1.6235  permil    
-     R(14C) HCO3-        	 9.61844e-14	         8.1797  pmc       
+     R(14C) HCO3-        	 9.61843e-14	         8.1797  pmc       
      R(18O) CO3-2        	 1.99520e-03	        -4.9869  permil    
      R(13C) CO3-2        	 1.11460e-02	        -3.0563  permil    
-     R(14C) CO3-2        	 9.59085e-14	         8.1563  pmc       
+     R(14C) CO3-2        	 9.59084e-14	         8.1563  pmc       
      R(18O) Calcite      	 2.05264e-03	          23.66  permil    
      R(13C) Calcite      	 1.11842e-02	        0.35394  permil    
-     R(14C) Calcite      	 9.65658e-14	         8.2122  pmc       
+     R(14C) Calcite      	 9.65657e-14	         8.2122  pmc       
 
 --------------------------------Isotope Alphas---------------------------------
 
@@ -47801,12 +47791,12 @@ Calcite                                     3.66e-02
 
 Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
 Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
-Alpha 18O O2(aq)/H2O(l)                           1   -2.2523e-09             0
+Alpha 18O O2(aq)/H2O(l)                           1   -2.2421e-09             0
 Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1   -6.3283e-12             0
+Alpha 18O HCO3-/H2O(l)                            1   -3.6637e-12             0
 Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
 Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1      -1.8e-09             0
+Alpha 18O CO3-2/H2O(l)                            1   -1.7399e-09             0
 Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
 Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
 Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
@@ -47826,14 +47816,14 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.989      Charge balance
-                                       pe  =  11.451      Adjusted to redox equilibrium
+                                       pe  =  10.375      Adjusted to redox equilibrium
                         Activity of water  =   0.998
                  Ionic strength (mol/kgw)  =   7.138e-03
                        Mass of water (kg)  =   9.971e-01
                  Total alkalinity (eq/kg)  =   4.902e-03
                        Total CO2 (mol/kg)  =   5.840e-03
                          Temperature (°C)  =  25.00
-                  Electrical balance (eq)  =   3.125e-13
+                  Electrical balance (eq)  =   3.398e-13
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
                                Iterations  =   2
                                   Total H  = 1.110126e+02
@@ -47848,7 +47838,7 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
    OH-             1.063e-07   9.713e-08    -6.973    -7.013    -0.039     (0)  
    H2O             5.556e+01   9.980e-01     1.745    -0.001     0.000     18.07
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -126.121  -126.120     0.001     (0)  
+   CH4             0.000e+00   0.000e+00  -117.513  -117.512     0.001     (0)  
 C(4)          5.840e-03
    HCO3-           4.704e-03   4.303e-03    -2.328    -2.366    -0.039     (0)  
    CO2             9.958e-04   9.974e-04    -3.002    -3.001     0.001     (0)  
@@ -47877,13 +47867,13 @@ Ca            2.451e-03
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    Ca[13C]O3       6.086e-08   6.096e-08    -7.216    -7.215     0.001     (0)  
    CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-H(0)          0.000e+00
-   H2              0.000e+00   0.000e+00   -40.029   -40.028     0.001     (0)  
-O(0)          9.460e-13
-   O2              4.711e-13   4.719e-13   -12.327   -12.326     0.001     (0)  
-   O[18O]          1.880e-15   1.883e-15   -14.726   -14.725     0.001     (0)  
+H(0)          2.658e-38
+   H2              1.329e-38   1.331e-38   -37.876   -37.876     0.001     (0)  
+O(0)          4.696e-17
+   O2              2.339e-17   2.343e-17   -16.631   -16.630     0.001     (0)  
+   O[18O]          9.332e-20   9.348e-20   -19.030   -19.029     0.001     (0)  
 [13C](-4)     0.000e+00
-   [13C]H4         0.000e+00   0.000e+00  -128.077  -128.076     0.001     (0)  
+   [13C]H4         0.000e+00   0.000e+00  -119.469  -119.468     0.001     (0)  
 [13C](4)      6.509e-05
    H[13C]O3-       5.250e-05   4.803e-05    -4.280    -4.318    -0.039     (0)  
    [13C]O2         1.102e-05   1.104e-05    -4.958    -4.957     0.001     (0)  
@@ -47903,7 +47893,7 @@ O(0)          9.460e-13
    H[13C]O[18O]2-   2.090e-10   1.912e-10    -9.680    -9.719    -0.039     (0)  
    [13C]O2[18O]-2   1.869e-10   1.309e-10    -9.728    -9.883    -0.155     (0)  
 [14C](-4)     0.000e+00
-   [14C]H4         0.000e+00   0.000e+00  -139.145  -139.145     0.001     (0)  
+   [14C]H4         0.000e+00   0.000e+00  -130.537  -130.536     0.001     (0)  
 [14C](4)      5.601e-16
    H[14C]O3-       4.524e-16   4.139e-16   -15.344   -15.383    -0.039     (0)  
    [14C]O2         9.414e-17   9.429e-17   -16.026   -16.026     0.001     (0)  
@@ -47914,9 +47904,9 @@ O(0)          9.460e-13
    Ca[14C]O3       5.237e-19   5.246e-19   -18.281   -18.280     0.001     (0)  
    [14C]O[18O]     3.914e-19   3.921e-19   -18.407   -18.407     0.001     (0)  
    [14C]O3-2       2.687e-19   1.882e-19   -18.571   -18.725    -0.155     (0)  
-   CaH[14C]O2[18O]+   1.906e-20   1.749e-20   -19.720   -19.757    -0.037     (0)  
-   CaH[14C][18O]O2+   1.906e-20   1.749e-20   -19.720   -19.757    -0.037     (0)  
-   CaH[14C]O[18O]O+   1.906e-20   1.749e-20   -19.720   -19.757    -0.037     (0)  
+   CaH[14C]O2[18O]+   1.906e-20   1.748e-20   -19.720   -19.757    -0.037     (0)  
+   CaH[14C][18O]O2+   1.906e-20   1.748e-20   -19.720   -19.757    -0.037     (0)  
+   CaH[14C]O[18O]O+   1.906e-20   1.748e-20   -19.720   -19.757    -0.037     (0)  
    Ca[14C]O2[18O]   3.135e-21   3.140e-21   -20.504   -20.503     0.001     (0)  
    H[14C][18O]2O-   1.801e-21   1.648e-21   -20.745   -20.783    -0.039     (0)  
    H[14C][18O]O[18O]-   1.801e-21   1.648e-21   -20.745   -20.783    -0.039     (0)  
@@ -47931,23 +47921,23 @@ O(0)          9.460e-13
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-[18O](0)      1.884e-15
-   O[18O]          1.880e-15   1.883e-15   -14.726   -14.725     0.001     (0)  
-   [18O]2          1.875e-18   1.879e-18   -17.727   -17.726     0.001     (0)  
+[18O](0)      9.351e-20
+   O[18O]          9.332e-20   9.348e-20   -19.030   -19.029     0.001     (0)  
+   [18O]2          9.310e-23   9.325e-23   -22.031   -22.030     0.001     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
   [13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
-  [13C]H4(g)     -125.22   -128.08   -2.86  [13C]H4
+  [13C]H4(g)     -116.61   -119.47   -2.86  [13C]H4
   [13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
   [13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
   [14C][18O]2(g)  -19.92    -21.43   -1.50  [14C][18O]2
-  [14C]H4(g)     -136.28   -139.14   -2.86  [14C]H4
+  [14C]H4(g)     -127.68   -130.54   -2.86  [14C]H4
   [14C]O2(g)      -14.56    -16.03   -1.47  [14C]O2
   [14C]O[18O](g)  -16.94    -18.73   -1.79  [14C]O[18O]
-  [18O]2(g)       -15.44    -17.73   -2.29  [18O]2
+  [18O]2(g)       -19.74    -22.03   -2.29  [18O]2
   C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
   Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
   Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
@@ -47961,14 +47951,14 @@ O(0)          9.460e-13
   CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
   CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
   Calcite          -0.01     -8.49   -8.48  CaCO3
-  CH4(g)         -123.26   -126.12   -2.86  CH4
+  CH4(g)         -114.65   -117.51   -2.86  CH4
   CO2(g)           -1.53     -3.00   -1.47  CO2
   CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-  H2(g)           -36.88    -40.03   -3.15  H2
+  H2(g)           -34.73    -37.88   -3.15  H2
   H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
   H2O(g)           -1.51     -0.00    1.51  H2O
-  O2(g)            -9.43    -12.33   -2.89  O2
-  O[18O](g)       -12.13    -15.03   -2.89  O[18O]
+  O2(g)           -13.74    -16.63   -2.89  O2
+  O[18O](g)       -16.44    -19.33   -2.89  O[18O]
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -48032,23 +48022,24 @@ Calcite                                     3.71e-02
 
      R(18O)              	 1.99520e-03	        -4.9853  permil    
      R(13C)              	 1.11458e-02	          -3.08  permil    
-     R(14C)              	 9.47835e-14	         8.0606  pmc       
+     R(14C)              	 9.47834e-14	         8.0606  pmc       
      R(18O) H2O(l)       	 1.99520e-03	        -4.9868  permil    
      R(18O) OH-          	 1.92123e-03	        -41.874  permil    
      R(18O) H3O+         	 2.04134e-03	         18.021  permil    
-     R(18O) O2(aq)       	 1.99520e-03	        -4.9868  permil    
      R(13C) CO2(aq)      	 1.10660e-02	        -10.215  permil    
-     R(14C) CO2(aq)      	 9.34307e-14	         7.9455  pmc       
+     R(14C) CO2(aq)      	 9.34306e-14	         7.9455  pmc       
      R(18O) CO2(aq)      	 2.07917e-03	         36.887  permil    
      R(18O) HCO3-        	 1.99520e-03	        -4.9868  permil    
      R(13C) HCO3-        	 1.11623e-02	        -1.6035  permil    
-     R(14C) HCO3-        	 9.50635e-14	         8.0844  pmc       
+     R(14C) HCO3-        	 9.50634e-14	         8.0844  pmc       
      R(18O) CO3-2        	 1.99520e-03	        -4.9868  permil    
      R(13C) CO3-2        	 1.11463e-02	        -3.0363  permil    
-     R(14C) CO3-2        	 9.47908e-14	         8.0612  pmc       
+     R(14C) CO3-2        	 9.47907e-14	         8.0612  pmc       
+     R(13C) CH4(aq)      	 1.10660e-02	        -10.215  permil    
+     R(14C) CH4(aq)      	 9.34306e-14	         7.9455  pmc       
      R(18O) Calcite      	 2.05264e-03	          23.66  permil    
      R(13C) Calcite      	 1.11844e-02	        0.37395  permil    
-     R(14C) Calcite      	 9.54404e-14	         8.1165  pmc       
+     R(14C) Calcite      	 9.54403e-14	         8.1164  pmc       
 
 --------------------------------Isotope Alphas---------------------------------
 
@@ -48058,14 +48049,15 @@ Calcite                                     3.71e-02
 
 Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
 Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
-Alpha 18O O2(aq)/H2O(l)                           1   -2.2558e-09             0
 Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1   -1.7764e-12             0
+Alpha 18O HCO3-/H2O(l)                            1   -3.6637e-12             0
 Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
 Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1   -1.7508e-09             0
+Alpha 18O CO3-2/H2O(l)                            1   -1.7009e-09             0
 Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
 Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
+Alpha 13C CH4(aq)/CO2(aq)                         1    5.7732e-12             0
+Alpha 14C CH4(aq)/CO2(aq)                         1   -2.4425e-12             0
 Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
 Alpha 13C Calcite/CO2(aq)                    1.0107        10.641        10.641
 Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
@@ -48083,16 +48075,16 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.989      Charge balance
-                                       pe  =  11.451      Adjusted to redox equilibrium
+                                       pe  =  -1.514      Adjusted to redox equilibrium
                         Activity of water  =   0.998
                  Ionic strength (mol/kgw)  =   7.138e-03
                        Mass of water (kg)  =   9.971e-01
                  Total alkalinity (eq/kg)  =   4.902e-03
                        Total CO2 (mol/kg)  =   5.840e-03
                          Temperature (°C)  =  25.00
-                  Electrical balance (eq)  =   3.125e-13
+                  Electrical balance (eq)  =   3.398e-13
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
-                               Iterations  =   2
+                               Iterations  =  19
                                   Total H  = 1.110126e+02
                                   Total O  = 5.540996e+01
 
@@ -48104,8 +48096,8 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
    H3O+            1.111e-07   1.027e-07    -6.954    -6.989    -0.034      0.00
    OH-             1.063e-07   9.713e-08    -6.973    -7.013    -0.039     (0)  
    H2O             5.556e+01   9.980e-01     1.745    -0.001     0.000     18.07
-C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -126.117  -126.117     0.001     (0)  
+C(-4)         3.955e-23
+   CH4             3.955e-23   3.961e-23   -22.403   -22.402     0.001     (0)  
 C(4)          5.840e-03
    HCO3-           4.704e-03   4.303e-03    -2.328    -2.366    -0.039     (0)  
    CO2             9.958e-04   9.974e-04    -3.002    -3.001     0.001     (0)  
@@ -48134,13 +48126,13 @@ Ca            2.451e-03
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    Ca[13C]O3       6.086e-08   6.096e-08    -7.216    -7.215     0.001     (0)  
    CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-H(0)          0.000e+00
-   H2              0.000e+00   0.000e+00   -40.028   -40.027     0.001     (0)  
-O(0)          9.420e-13
-   O2              4.691e-13   4.699e-13   -12.329   -12.328     0.001     (0)  
-   O[18O]          1.872e-15   1.875e-15   -14.728   -14.727     0.001     (0)  
-[13C](-4)     0.000e+00
-   [13C]H4         0.000e+00   0.000e+00  -128.073  -128.073     0.001     (0)  
+H(0)          1.592e-14
+   H2              7.962e-15   7.975e-15   -14.099   -14.098     0.001     (0)  
+O(0)          0.000e+00
+   O2              0.000e+00   0.000e+00   -64.186   -64.185     0.001     (0)  
+   O[18O]          0.000e+00   0.000e+00   -66.585   -66.584     0.001     (0)  
+[13C](-4)     4.376e-25
+   [13C]H4         4.376e-25   4.384e-25   -24.359   -24.358     0.001     (0)  
 [13C](4)      6.509e-05
    H[13C]O3-       5.250e-05   4.803e-05    -4.280    -4.318    -0.039     (0)  
    [13C]O2         1.102e-05   1.104e-05    -4.958    -4.957     0.001     (0)  
@@ -48159,8 +48151,8 @@ O(0)          9.420e-13
    H[13C][18O]2O-   2.090e-10   1.912e-10    -9.680    -9.718    -0.039     (0)  
    H[13C]O[18O]2-   2.090e-10   1.912e-10    -9.680    -9.718    -0.039     (0)  
    [13C]O2[18O]-2   1.869e-10   1.309e-10    -9.728    -9.883    -0.155     (0)  
-[14C](-4)     0.000e+00
-   [14C]H4         0.000e+00   0.000e+00  -139.147  -139.146     0.001     (0)  
+[14C](-4)     3.695e-36
+   [14C]H4         3.695e-36   3.701e-36   -35.432   -35.432     0.001     (0)  
 [14C](4)      5.535e-16
    H[14C]O3-       4.471e-16   4.091e-16   -15.350   -15.388    -0.039     (0)  
    [14C]O2         9.304e-17   9.319e-17   -16.031   -16.031     0.001     (0)  
@@ -48188,23 +48180,23 @@ O(0)          9.420e-13
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-[18O](0)      1.876e-15
-   O[18O]          1.872e-15   1.875e-15   -14.728   -14.727     0.001     (0)  
-   [18O]2          1.867e-18   1.871e-18   -17.729   -17.728     0.001     (0)  
+[18O](0)      0.000e+00
+   O[18O]          0.000e+00   0.000e+00   -66.585   -66.584     0.001     (0)  
+   [18O]2          0.000e+00   0.000e+00   -69.586   -69.585     0.001     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
   [13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
-  [13C]H4(g)     -125.21   -128.07   -2.86  [13C]H4
+  [13C]H4(g)      -21.50    -24.36   -2.86  [13C]H4
   [13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
   [13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
   [14C][18O]2(g)  -19.93    -21.43   -1.50  [14C][18O]2
-  [14C]H4(g)     -136.29   -139.15   -2.86  [14C]H4
+  [14C]H4(g)      -32.57    -35.43   -2.86  [14C]H4
   [14C]O2(g)      -14.56    -16.03   -1.47  [14C]O2
   [14C]O[18O](g)  -16.94    -18.73   -1.79  [14C]O[18O]
-  [18O]2(g)       -15.44    -17.73   -2.29  [18O]2
+  [18O]2(g)       -67.29    -69.59   -2.29  [18O]2
   C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
   Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
   Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
@@ -48218,14 +48210,14 @@ O(0)          9.420e-13
   CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
   CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
   Calcite          -0.01     -8.49   -8.48  CaCO3
-  CH4(g)         -123.26   -126.12   -2.86  CH4
+  CH4(g)          -19.54    -22.40   -2.86  CH4
   CO2(g)           -1.53     -3.00   -1.47  CO2
   CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-  H2(g)           -36.88    -40.03   -3.15  H2
+  H2(g)           -10.95    -14.10   -3.15  H2
   H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
   H2O(g)           -1.51     -0.00    1.51  H2O
-  O2(g)            -9.44    -12.33   -2.89  O2
-  O[18O](g)       -12.14    -15.03   -2.89  O[18O]
+  O2(g)           -61.29    -64.19   -2.89  O2
+  O[18O](g)       -63.99    -66.89   -2.89  O[18O]
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -48289,23 +48281,24 @@ Calcite                                     3.76e-02
 
      R(18O)              	 1.99520e-03	        -4.9851  permil    
      R(13C)              	 1.11460e-02	        -3.0605  permil    
-     R(14C)              	 9.36916e-14	         7.9677  pmc       
+     R(14C)              	 9.36915e-14	         7.9677  pmc       
      R(18O) H2O(l)       	 1.99520e-03	        -4.9867  permil    
      R(18O) OH-          	 1.92123e-03	        -41.874  permil    
      R(18O) H3O+         	 2.04134e-03	         18.021  permil    
-     R(18O) O2(aq)       	 1.99520e-03	        -4.9867  permil    
      R(13C) CO2(aq)      	 1.10662e-02	        -10.195  permil    
-     R(14C) CO2(aq)      	 9.23544e-14	          7.854  pmc       
+     R(14C) CO2(aq)      	 9.23543e-14	          7.854  pmc       
      R(18O) CO2(aq)      	 2.07917e-03	         36.888  permil    
      R(18O) HCO3-        	 1.99520e-03	        -4.9867  permil    
      R(13C) HCO3-        	 1.11625e-02	         -1.584  permil    
-     R(14C) HCO3-        	 9.39684e-14	         7.9913  pmc       
+     R(14C) HCO3-        	 9.39683e-14	         7.9913  pmc       
      R(18O) CO3-2        	 1.99520e-03	        -4.9867  permil    
      R(13C) CO3-2        	 1.11465e-02	        -3.0168  permil    
      R(14C) CO3-2        	 9.36988e-14	         7.9683  pmc       
+     R(13C) CH4(aq)      	 1.10662e-02	        -10.195  permil    
+     R(14C) CH4(aq)      	 9.23543e-14	          7.854  pmc       
      R(18O) Calcite      	 2.05264e-03	          23.66  permil    
      R(13C) Calcite      	 1.11846e-02	         0.3935  permil    
-     R(14C) Calcite      	 9.43410e-14	          8.023  pmc       
+     R(14C) Calcite      	 9.43409e-14	         8.0229  pmc       
 
 --------------------------------Isotope Alphas---------------------------------
 
@@ -48315,14 +48308,15 @@ Calcite                                     3.76e-02
 
 Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
 Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
-Alpha 18O O2(aq)/H2O(l)                           1   -2.2278e-09             0
 Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1   -5.8842e-12             0
+Alpha 18O HCO3-/H2O(l)                            1    -4.774e-12             0
 Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
 Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1   -1.7045e-09             0
+Alpha 18O CO3-2/H2O(l)                            1   -1.6552e-09             0
 Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
 Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
+Alpha 13C CH4(aq)/CO2(aq)                         1   -3.1086e-12             0
+Alpha 14C CH4(aq)/CO2(aq)                         1   -1.7208e-11             0
 Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
 Alpha 13C Calcite/CO2(aq)                    1.0107        10.641        10.641
 Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
@@ -48340,14 +48334,14 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.989      Charge balance
-                                       pe  =  11.448      Adjusted to redox equilibrium
+                                       pe  =  -1.969      Adjusted to redox equilibrium
                         Activity of water  =   0.998
                  Ionic strength (mol/kgw)  =   7.138e-03
                        Mass of water (kg)  =   9.971e-01
                  Total alkalinity (eq/kg)  =   4.902e-03
                        Total CO2 (mol/kg)  =   5.840e-03
                          Temperature (°C)  =  25.00
-                  Electrical balance (eq)  =   3.125e-13
+                  Electrical balance (eq)  =   3.398e-13
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
                                Iterations  =   2
                                   Total H  = 1.110126e+02
@@ -48361,8 +48355,8 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
    H3O+            1.111e-07   1.027e-07    -6.954    -6.989    -0.034      0.00
    OH-             1.063e-07   9.713e-08    -6.973    -7.013    -0.039     (0)  
    H2O             5.556e+01   9.980e-01     1.745    -0.001     0.000     18.07
-C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -126.095  -126.094     0.001     (0)  
+C(-4)         1.726e-19
+   CH4             1.726e-19   1.729e-19   -18.763   -18.762     0.001     (0)  
 C(4)          5.840e-03
    HCO3-           4.704e-03   4.303e-03    -2.328    -2.366    -0.039     (0)  
    CO2             9.958e-04   9.974e-04    -3.002    -3.001     0.001     (0)  
@@ -48391,13 +48385,13 @@ Ca            2.451e-03
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    Ca[13C]O3       6.087e-08   6.097e-08    -7.216    -7.215     0.001     (0)  
    CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-H(0)          0.000e+00
-   H2              0.000e+00   0.000e+00   -40.022   -40.021     0.001     (0)  
-O(0)          9.183e-13
-   O2              4.573e-13   4.581e-13   -12.340   -12.339     0.001     (0)  
-   O[18O]          1.825e-15   1.828e-15   -14.739   -14.738     0.001     (0)  
-[13C](-4)     0.000e+00
-   [13C]H4         0.000e+00   0.000e+00  -128.051  -128.050     0.001     (0)  
+H(0)          1.294e-13
+   H2              6.472e-14   6.482e-14   -13.189   -13.188     0.001     (0)  
+O(0)          0.000e+00
+   O2              0.000e+00   0.000e+00   -66.006   -66.005     0.001     (0)  
+   O[18O]          0.000e+00   0.000e+00   -68.405   -68.404     0.001     (0)  
+[13C](-4)     1.910e-21
+   [13C]H4         1.910e-21   1.914e-21   -20.719   -20.718     0.001     (0)  
 [13C](4)      6.509e-05
    H[13C]O3-       5.250e-05   4.803e-05    -4.280    -4.318    -0.039     (0)  
    [13C]O2         1.102e-05   1.104e-05    -4.958    -4.957     0.001     (0)  
@@ -48416,8 +48410,8 @@ O(0)          9.183e-13
    H[13C][18O]2O-   2.090e-10   1.912e-10    -9.680    -9.718    -0.039     (0)  
    H[13C]O[18O]2-   2.090e-10   1.912e-10    -9.680    -9.718    -0.039     (0)  
    [13C]O2[18O]-2   1.869e-10   1.309e-10    -9.728    -9.883    -0.155     (0)  
-[14C](-4)     0.000e+00
-   [14C]H4         0.000e+00   0.000e+00  -139.130  -139.129     0.001     (0)  
+[14C](-4)     1.594e-32
+   [14C]H4         1.594e-32   1.597e-32   -31.797   -31.797     0.001     (0)  
 [14C](4)      5.471e-16
    H[14C]O3-       4.420e-16   4.044e-16   -15.355   -15.393    -0.039     (0)  
    [14C]O2         9.197e-17   9.212e-17   -16.036   -16.036     0.001     (0)  
@@ -48445,23 +48439,23 @@ O(0)          9.183e-13
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-[18O](0)      1.829e-15
-   O[18O]          1.825e-15   1.828e-15   -14.739   -14.738     0.001     (0)  
-   [18O]2          1.821e-18   1.824e-18   -17.740   -17.739     0.001     (0)  
+[18O](0)      0.000e+00
+   O[18O]          0.000e+00   0.000e+00   -68.405   -68.404     0.001     (0)  
+   [18O]2          0.000e+00   0.000e+00   -71.406   -71.405     0.001     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
   [13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
-  [13C]H4(g)     -125.19   -128.05   -2.86  [13C]H4
+  [13C]H4(g)      -17.86    -20.72   -2.86  [13C]H4
   [13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
   [13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
   [14C][18O]2(g)  -19.93    -21.44   -1.50  [14C][18O]2
-  [14C]H4(g)     -136.27   -139.13   -2.86  [14C]H4
+  [14C]H4(g)      -28.94    -31.80   -2.86  [14C]H4
   [14C]O2(g)      -14.57    -16.04   -1.47  [14C]O2
   [14C]O[18O](g)  -16.95    -18.74   -1.79  [14C]O[18O]
-  [18O]2(g)       -15.45    -17.74   -2.29  [18O]2
+  [18O]2(g)       -69.11    -71.41   -2.29  [18O]2
   C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
   Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
   Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
@@ -48475,14 +48469,14 @@ O(0)          9.183e-13
   CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
   CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
   Calcite          -0.01     -8.49   -8.48  CaCO3
-  CH4(g)         -123.23   -126.09   -2.86  CH4
+  CH4(g)          -15.90    -18.76   -2.86  CH4
   CO2(g)           -1.53     -3.00   -1.47  CO2
   CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-  H2(g)           -36.87    -40.02   -3.15  H2
+  H2(g)           -10.04    -13.19   -3.15  H2
   H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
   H2O(g)           -1.51     -0.00    1.51  H2O
-  O2(g)            -9.45    -12.34   -2.89  O2
-  O[18O](g)       -12.15    -15.04   -2.89  O[18O]
+  O2(g)           -63.11    -66.01   -2.89  O2
+  O[18O](g)       -65.81    -68.71   -2.89  O[18O]
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -48546,23 +48540,24 @@ Calcite                                     3.81e-02
 
      R(18O)              	 1.99520e-03	         -4.985  permil    
      R(13C)              	 1.11462e-02	        -3.0415  permil    
-     R(14C)              	 9.26246e-14	          7.877  pmc       
+     R(14C)              	 9.26245e-14	          7.877  pmc       
      R(18O) H2O(l)       	 1.99520e-03	        -4.9865  permil    
      R(18O) OH-          	 1.92123e-03	        -41.874  permil    
      R(18O) H3O+         	 2.04134e-03	         18.021  permil    
-     R(18O) O2(aq)       	 1.99520e-03	        -4.9865  permil    
      R(13C) CO2(aq)      	 1.10664e-02	        -10.176  permil    
-     R(14C) CO2(aq)      	 9.13027e-14	         7.7646  pmc       
+     R(14C) CO2(aq)      	 9.13026e-14	         7.7646  pmc       
      R(18O) CO2(aq)      	 2.07917e-03	         36.888  permil    
      R(18O) HCO3-        	 1.99520e-03	        -4.9865  permil    
      R(13C) HCO3-        	 1.11627e-02	         -1.565  permil    
-     R(14C) HCO3-        	 9.28982e-14	         7.9003  pmc       
+     R(14C) HCO3-        	 9.28981e-14	         7.9003  pmc       
      R(18O) CO3-2        	 1.99520e-03	        -4.9865  permil    
      R(13C) CO3-2        	 1.11467e-02	        -2.9978  permil    
-     R(14C) CO3-2        	 9.26318e-14	         7.8776  pmc       
+     R(14C) CO3-2        	 9.26317e-14	         7.8776  pmc       
+     R(13C) CH4(aq)      	 1.10664e-02	        -10.176  permil    
+     R(14C) CH4(aq)      	 9.13026e-14	         7.7646  pmc       
      R(18O) Calcite      	 2.05264e-03	          23.66  permil    
      R(13C) Calcite      	 1.11848e-02	         0.4126  permil    
-     R(14C) Calcite      	 9.32666e-14	         7.9316  pmc       
+     R(14C) Calcite      	 9.32665e-14	         7.9316  pmc       
 
 --------------------------------Isotope Alphas---------------------------------
 
@@ -48572,14 +48567,15 @@ Calcite                                     3.81e-02
 
 Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
 Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
-Alpha 18O O2(aq)/H2O(l)                           1   -2.2958e-09             0
 Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1   -1.1102e-12             0
+Alpha 18O HCO3-/H2O(l)                            1   -4.1078e-12             0
 Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
 Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1   -1.7794e-09             0
+Alpha 18O CO3-2/H2O(l)                            1   -1.6611e-09             0
 Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
 Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
+Alpha 13C CH4(aq)/CO2(aq)                         1    1.4211e-11             0
+Alpha 14C CH4(aq)/CO2(aq)                         1   -6.2172e-12             0
 Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
 Alpha 13C Calcite/CO2(aq)                    1.0107        10.641        10.641
 Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
@@ -48597,14 +48593,14 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.989      Charge balance
-                                       pe  =  11.448      Adjusted to redox equilibrium
+                                       pe  =  -1.866      Adjusted to redox equilibrium
                         Activity of water  =   0.998
                  Ionic strength (mol/kgw)  =   7.138e-03
                        Mass of water (kg)  =   9.971e-01
                  Total alkalinity (eq/kg)  =   4.902e-03
                        Total CO2 (mol/kg)  =   5.840e-03
                          Temperature (°C)  =  25.00
-                  Electrical balance (eq)  =   3.125e-13
+                  Electrical balance (eq)  =   3.398e-13
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
                                Iterations  =   2
                                   Total H  = 1.110126e+02
@@ -48618,8 +48614,8 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
    H3O+            1.111e-07   1.027e-07    -6.954    -6.989    -0.034      0.00
    OH-             1.063e-07   9.713e-08    -6.973    -7.013    -0.039     (0)  
    H2O             5.556e+01   9.980e-01     1.745    -0.001     0.000     18.07
-C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -126.100  -126.099     0.001     (0)  
+C(-4)         2.623e-20
+   CH4             2.623e-20   2.628e-20   -19.581   -19.580     0.001     (0)  
 C(4)          5.840e-03
    HCO3-           4.703e-03   4.303e-03    -2.328    -2.366    -0.039     (0)  
    CO2             9.958e-04   9.974e-04    -3.002    -3.001     0.001     (0)  
@@ -48648,13 +48644,13 @@ Ca            2.451e-03
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    Ca[13C]O3       6.087e-08   6.097e-08    -7.216    -7.215     0.001     (0)  
    CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-H(0)          0.000e+00
-   H2              0.000e+00   0.000e+00   -40.023   -40.022     0.001     (0)  
-O(0)          9.231e-13
-   O2              4.597e-13   4.605e-13   -12.337   -12.337     0.001     (0)  
-   O[18O]          1.835e-15   1.838e-15   -14.736   -14.736     0.001     (0)  
-[13C](-4)     0.000e+00
-   [13C]H4         0.000e+00   0.000e+00  -128.056  -128.055     0.001     (0)  
+H(0)          8.081e-14
+   H2              4.041e-14   4.047e-14   -13.394   -13.393     0.001     (0)  
+O(0)          0.000e+00
+   O2              0.000e+00   0.000e+00   -65.597   -65.596     0.001     (0)  
+   O[18O]          0.000e+00   0.000e+00   -67.996   -67.995     0.001     (0)  
+[13C](-4)     2.903e-22
+   [13C]H4         2.903e-22   2.908e-22   -21.537   -21.536     0.001     (0)  
 [13C](4)      6.509e-05
    H[13C]O3-       5.250e-05   4.803e-05    -4.280    -4.318    -0.039     (0)  
    [13C]O2         1.102e-05   1.104e-05    -4.958    -4.957     0.001     (0)  
@@ -48673,8 +48669,8 @@ O(0)          9.231e-13
    H[13C][18O]2O-   2.090e-10   1.912e-10    -9.680    -9.718    -0.039     (0)  
    H[13C]O[18O]2-   2.090e-10   1.912e-10    -9.680    -9.718    -0.039     (0)  
    [13C]O2[18O]-2   1.869e-10   1.309e-10    -9.728    -9.883    -0.155     (0)  
-[14C](-4)     0.000e+00
-   [14C]H4         0.000e+00   0.000e+00  -139.139  -139.139     0.001     (0)  
+[14C](-4)     2.395e-33
+   [14C]H4         2.395e-33   2.399e-33   -32.621   -32.620     0.001     (0)  
 [14C](4)      5.409e-16
    H[14C]O3-       4.369e-16   3.997e-16   -15.360   -15.398    -0.039     (0)  
    [14C]O2         9.092e-17   9.107e-17   -16.041   -16.041     0.001     (0)  
@@ -48702,23 +48698,23 @@ O(0)          9.231e-13
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-[18O](0)      1.838e-15
-   O[18O]          1.835e-15   1.838e-15   -14.736   -14.736     0.001     (0)  
-   [18O]2          1.830e-18   1.833e-18   -17.738   -17.737     0.001     (0)  
+[18O](0)      0.000e+00
+   O[18O]          0.000e+00   0.000e+00   -67.996   -67.995     0.001     (0)  
+   [18O]2          0.000e+00   0.000e+00   -70.997   -70.996     0.001     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
   [13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
-  [13C]H4(g)     -125.20   -128.06   -2.86  [13C]H4
+  [13C]H4(g)      -18.68    -21.54   -2.86  [13C]H4
   [13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
   [13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
   [14C][18O]2(g)  -19.94    -21.44   -1.50  [14C][18O]2
-  [14C]H4(g)     -136.28   -139.14   -2.86  [14C]H4
+  [14C]H4(g)      -29.76    -32.62   -2.86  [14C]H4
   [14C]O2(g)      -14.57    -16.04   -1.47  [14C]O2
   [14C]O[18O](g)  -16.95    -18.74   -1.79  [14C]O[18O]
-  [18O]2(g)       -15.45    -17.74   -2.29  [18O]2
+  [18O]2(g)       -68.71    -71.00   -2.29  [18O]2
   C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
   Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
   Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
@@ -48732,14 +48728,14 @@ O(0)          9.231e-13
   CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
   CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
   Calcite          -0.01     -8.49   -8.48  CaCO3
-  CH4(g)         -123.24   -126.10   -2.86  CH4
+  CH4(g)          -16.72    -19.58   -2.86  CH4
   CO2(g)           -1.53     -3.00   -1.47  CO2
   CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-  H2(g)           -36.87    -40.02   -3.15  H2
+  H2(g)           -10.24    -13.39   -3.15  H2
   H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
   H2O(g)           -1.51     -0.00    1.51  H2O
-  O2(g)            -9.44    -12.34   -2.89  O2
-  O[18O](g)       -12.14    -15.04   -2.89  O[18O]
+  O2(g)           -62.70    -65.60   -2.89  O2
+  O[18O](g)       -65.40    -68.30   -2.89  O[18O]
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -48803,23 +48799,24 @@ Calcite                                     3.86e-02
 
      R(18O)              	 1.99520e-03	        -4.9849  permil    
      R(13C)              	 1.11464e-02	        -3.0229  permil    
-     R(14C)              	 9.15817e-14	         7.7883  pmc       
+     R(14C)              	 9.15816e-14	         7.7883  pmc       
      R(18O) H2O(l)       	 1.99520e-03	        -4.9864  permil    
      R(18O) OH-          	 1.92123e-03	        -41.874  permil    
      R(18O) H3O+         	 2.04134e-03	         18.022  permil    
-     R(18O) O2(aq)       	 1.99520e-03	        -4.9864  permil    
      R(13C) CO2(aq)      	 1.10666e-02	        -10.158  permil    
-     R(14C) CO2(aq)      	 9.02746e-14	         7.6771  pmc       
+     R(14C) CO2(aq)      	 9.02745e-14	         7.6771  pmc       
      R(18O) CO2(aq)      	 2.07917e-03	         36.888  permil    
      R(18O) HCO3-        	 1.99520e-03	        -4.9864  permil    
      R(13C) HCO3-        	 1.11629e-02	        -1.5463  permil    
-     R(14C) HCO3-        	 9.18522e-14	         7.8113  pmc       
+     R(14C) HCO3-        	 9.18521e-14	         7.8113  pmc       
      R(18O) CO3-2        	 1.99520e-03	        -4.9864  permil    
      R(13C) CO3-2        	 1.11469e-02	        -2.9792  permil    
-     R(14C) CO3-2        	 9.15887e-14	         7.7889  pmc       
+     R(14C) CO3-2        	 9.15886e-14	         7.7889  pmc       
+     R(13C) CH4(aq)      	 1.10666e-02	        -10.158  permil    
+     R(14C) CH4(aq)      	 9.02745e-14	         7.6771  pmc       
      R(18O) Calcite      	 2.05264e-03	          23.66  permil    
      R(13C) Calcite      	 1.11850e-02	        0.43128  permil    
-     R(14C) Calcite      	 9.22164e-14	         7.8423  pmc       
+     R(14C) Calcite      	 9.22163e-14	         7.8423  pmc       
 
 --------------------------------Isotope Alphas---------------------------------
 
@@ -48829,14 +48826,15 @@ Calcite                                     3.86e-02
 
 Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
 Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
-Alpha 18O O2(aq)/H2O(l)                           1   -2.2342e-09             0
 Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1   -4.5519e-12             0
+Alpha 18O HCO3-/H2O(l)                            1   -4.3299e-12             0
 Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
 Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1    -1.763e-09             0
+Alpha 18O CO3-2/H2O(l)                            1   -1.5102e-09             0
 Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
 Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
+Alpha 13C CH4(aq)/CO2(aq)                         1   -9.2149e-12             0
+Alpha 14C CH4(aq)/CO2(aq)                         1    2.8866e-12             0
 Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
 Alpha 13C Calcite/CO2(aq)                    1.0107        10.641        10.641
 Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
@@ -48854,14 +48852,14 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.989      Charge balance
-                                       pe  =  11.449      Adjusted to redox equilibrium
+                                       pe  =  -1.918      Adjusted to redox equilibrium
                         Activity of water  =   0.998
                  Ionic strength (mol/kgw)  =   7.138e-03
                        Mass of water (kg)  =   9.971e-01
                  Total alkalinity (eq/kg)  =   4.902e-03
                        Total CO2 (mol/kg)  =   5.840e-03
                          Temperature (°C)  =  25.00
-                  Electrical balance (eq)  =   3.125e-13
+                  Electrical balance (eq)  =   3.398e-13
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
                                Iterations  =   2
                                   Total H  = 1.110126e+02
@@ -48875,8 +48873,8 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
    H3O+            1.111e-07   1.027e-07    -6.954    -6.989    -0.034      0.00
    OH-             1.063e-07   9.713e-08    -6.973    -7.013    -0.039     (0)  
    H2O             5.556e+01   9.980e-01     1.745    -0.001     0.000     18.07
-C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -126.103  -126.102     0.001     (0)  
+C(-4)         6.802e-20
+   CH4             6.802e-20   6.813e-20   -19.167   -19.167     0.001     (0)  
 C(4)          5.840e-03
    HCO3-           4.703e-03   4.303e-03    -2.328    -2.366    -0.039     (0)  
    CO2             9.958e-04   9.974e-04    -3.002    -3.001     0.001     (0)  
@@ -48905,13 +48903,13 @@ Ca            2.451e-03
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    Ca[13C]O3       6.087e-08   6.097e-08    -7.216    -7.215     0.001     (0)  
    CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-H(0)          0.000e+00
-   H2              0.000e+00   0.000e+00   -40.024   -40.023     0.001     (0)  
-O(0)          9.264e-13
-   O2              4.614e-13   4.621e-13   -12.336   -12.335     0.001     (0)  
-   O[18O]          1.841e-15   1.844e-15   -14.735   -14.734     0.001     (0)  
-[13C](-4)     0.000e+00
-   [13C]H4         0.000e+00   0.000e+00  -128.059  -128.058     0.001     (0)  
+H(0)          1.025e-13
+   H2              5.127e-14   5.136e-14   -13.290   -13.289     0.001     (0)  
+O(0)          0.000e+00
+   O2              0.000e+00   0.000e+00   -65.804   -65.803     0.001     (0)  
+   O[18O]          0.000e+00   0.000e+00   -68.203   -68.202     0.001     (0)  
+[13C](-4)     7.527e-22
+   [13C]H4         7.527e-22   7.540e-22   -21.123   -21.123     0.001     (0)  
 [13C](4)      6.509e-05
    H[13C]O3-       5.250e-05   4.804e-05    -4.280    -4.318    -0.039     (0)  
    [13C]O2         1.102e-05   1.104e-05    -4.958    -4.957     0.001     (0)  
@@ -48930,8 +48928,8 @@ O(0)          9.264e-13
    H[13C][18O]2O-   2.090e-10   1.912e-10    -9.680    -9.718    -0.039     (0)  
    H[13C]O[18O]2-   2.090e-10   1.912e-10    -9.680    -9.718    -0.039     (0)  
    [13C]O2[18O]-2   1.869e-10   1.309e-10    -9.728    -9.883    -0.155     (0)  
-[14C](-4)     0.000e+00
-   [14C]H4         0.000e+00   0.000e+00  -139.147  -139.147     0.001     (0)  
+[14C](-4)     6.140e-33
+   [14C]H4         6.140e-33   6.150e-33   -32.212   -32.211     0.001     (0)  
 [14C](4)      5.348e-16
    H[14C]O3-       4.320e-16   3.952e-16   -15.364   -15.403    -0.039     (0)  
    [14C]O2         8.990e-17   9.004e-17   -16.046   -16.046     0.001     (0)  
@@ -48959,23 +48957,23 @@ O(0)          9.264e-13
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-[18O](0)      1.845e-15
-   O[18O]          1.841e-15   1.844e-15   -14.735   -14.734     0.001     (0)  
-   [18O]2          1.837e-18   1.840e-18   -17.736   -17.735     0.001     (0)  
+[18O](0)      0.000e+00
+   O[18O]          0.000e+00   0.000e+00   -68.203   -68.202     0.001     (0)  
+   [18O]2          0.000e+00   0.000e+00   -71.204   -71.203     0.001     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
   [13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
-  [13C]H4(g)     -125.20   -128.06   -2.86  [13C]H4
+  [13C]H4(g)      -18.26    -21.12   -2.86  [13C]H4
   [13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
   [13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
   [14C][18O]2(g)  -19.94    -21.45   -1.50  [14C][18O]2
-  [14C]H4(g)     -136.29   -139.15   -2.86  [14C]H4
+  [14C]H4(g)      -29.35    -32.21   -2.86  [14C]H4
   [14C]O2(g)      -14.58    -16.05   -1.47  [14C]O2
   [14C]O[18O](g)  -16.96    -18.75   -1.79  [14C]O[18O]
-  [18O]2(g)       -15.44    -17.74   -2.29  [18O]2
+  [18O]2(g)       -68.91    -71.20   -2.29  [18O]2
   C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
   Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
   Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
@@ -48989,14 +48987,14 @@ O(0)          9.264e-13
   CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
   CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
   Calcite          -0.01     -8.49   -8.48  CaCO3
-  CH4(g)         -123.24   -126.10   -2.86  CH4
+  CH4(g)          -16.31    -19.17   -2.86  CH4
   CO2(g)           -1.53     -3.00   -1.47  CO2
   CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-  H2(g)           -36.87    -40.02   -3.15  H2
+  H2(g)           -10.14    -13.29   -3.15  H2
   H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
   H2O(g)           -1.51     -0.00    1.51  H2O
-  O2(g)            -9.44    -12.34   -2.89  O2
-  O[18O](g)       -12.14    -15.04   -2.89  O[18O]
+  O2(g)           -62.91    -65.80   -2.89  O2
+  O[18O](g)       -65.61    -68.50   -2.89  O[18O]
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -49060,23 +49058,24 @@ Calcite                                     3.91e-02
 
      R(18O)              	 1.99520e-03	        -4.9847  permil    
      R(13C)              	 1.11466e-02	        -3.0047  permil    
-     R(14C)              	 9.05619e-14	         7.7016  pmc       
+     R(14C)              	 9.05618e-14	         7.7016  pmc       
      R(18O) H2O(l)       	 1.99520e-03	        -4.9862  permil    
      R(18O) OH-          	 1.92123e-03	        -41.874  permil    
      R(18O) H3O+         	 2.04134e-03	         18.022  permil    
-     R(18O) O2(aq)       	 1.99520e-03	        -4.9862  permil    
      R(13C) CO2(aq)      	 1.10668e-02	         -10.14  permil    
-     R(14C) CO2(aq)      	 8.92694e-14	         7.5917  pmc       
+     R(14C) CO2(aq)      	 8.92693e-14	         7.5917  pmc       
      R(18O) CO2(aq)      	 2.07917e-03	         36.888  permil    
      R(18O) HCO3-        	 1.99520e-03	        -4.9862  permil    
      R(13C) HCO3-        	 1.11631e-02	        -1.5281  permil    
-     R(14C) HCO3-        	 9.08294e-14	         7.7243  pmc       
+     R(14C) HCO3-        	 9.08293e-14	         7.7243  pmc       
      R(18O) CO3-2        	 1.99520e-03	        -4.9862  permil    
      R(13C) CO3-2        	 1.11471e-02	         -2.961  permil    
-     R(14C) CO3-2        	 9.05689e-14	         7.7022  pmc       
+     R(14C) CO3-2        	 9.05688e-14	         7.7022  pmc       
+     R(13C) CH4(aq)      	 1.10668e-02	         -10.14  permil    
+     R(14C) CH4(aq)      	 8.92693e-14	         7.5917  pmc       
      R(18O) Calcite      	 2.05264e-03	          23.66  permil    
      R(13C) Calcite      	 1.11852e-02	        0.44954  permil    
-     R(14C) Calcite      	 9.11896e-14	          7.755  pmc       
+     R(14C) Calcite      	 9.11895e-14	         7.7549  pmc       
 
 --------------------------------Isotope Alphas---------------------------------
 
@@ -49086,14 +49085,15 @@ Calcite                                     3.91e-02
 
 Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
 Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
-Alpha 18O O2(aq)/H2O(l)                           1   -2.2394e-09             0
 Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1    -4.996e-12             0
+Alpha 18O HCO3-/H2O(l)                            1   -6.3283e-12             0
 Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
 Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1   -1.7767e-09             0
+Alpha 18O CO3-2/H2O(l)                            1   -1.5924e-09             0
 Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
 Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
+Alpha 13C CH4(aq)/CO2(aq)                         1     4.885e-12             0
+Alpha 14C CH4(aq)/CO2(aq)                         1    1.1102e-11             0
 Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
 Alpha 13C Calcite/CO2(aq)                    1.0107        10.641        10.641
 Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
@@ -49111,14 +49111,14 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.989      Charge balance
-                                       pe  =  11.451      Adjusted to redox equilibrium
+                                       pe  =  -1.800      Adjusted to redox equilibrium
                         Activity of water  =   0.998
                  Ionic strength (mol/kgw)  =   7.138e-03
                        Mass of water (kg)  =   9.971e-01
                  Total alkalinity (eq/kg)  =   4.902e-03
                        Total CO2 (mol/kg)  =   5.840e-03
                          Temperature (°C)  =  25.00
-                  Electrical balance (eq)  =   3.125e-13
+                  Electrical balance (eq)  =   3.398e-13
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
                                Iterations  =   2
                                   Total H  = 1.110126e+02
@@ -49132,8 +49132,8 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
    H3O+            1.111e-07   1.027e-07    -6.954    -6.989    -0.034      0.00
    OH-             1.063e-07   9.713e-08    -6.973    -7.013    -0.039     (0)  
    H2O             5.556e+01   9.980e-01     1.745    -0.001     0.000     18.07
-C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -126.123  -126.122     0.001     (0)  
+C(-4)         7.721e-21
+   CH4             7.721e-21   7.734e-21   -20.112   -20.112     0.001     (0)  
 C(4)          5.840e-03
    HCO3-           4.703e-03   4.303e-03    -2.328    -2.366    -0.039     (0)  
    CO2             9.958e-04   9.974e-04    -3.002    -3.001     0.001     (0)  
@@ -49162,13 +49162,13 @@ Ca            2.451e-03
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    Ca[13C]O3       6.087e-08   6.097e-08    -7.216    -7.215     0.001     (0)  
    CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-H(0)          0.000e+00
-   H2              0.000e+00   0.000e+00   -40.029   -40.028     0.001     (0)  
-O(0)          9.480e-13
-   O2              4.721e-13   4.729e-13   -12.326   -12.325     0.001     (0)  
-   O[18O]          1.884e-15   1.887e-15   -14.725   -14.724     0.001     (0)  
-[13C](-4)     0.000e+00
-   [13C]H4         0.000e+00   0.000e+00  -128.079  -128.078     0.001     (0)  
+H(0)          5.952e-14
+   H2              2.976e-14   2.981e-14   -13.526   -13.526     0.001     (0)  
+O(0)          0.000e+00
+   O2              0.000e+00   0.000e+00   -65.331   -65.331     0.001     (0)  
+   O[18O]          0.000e+00   0.000e+00   -67.730   -67.729     0.001     (0)  
+[13C](-4)     8.545e-23
+   [13C]H4         8.545e-23   8.559e-23   -22.068   -22.068     0.001     (0)  
 [13C](4)      6.509e-05
    H[13C]O3-       5.251e-05   4.804e-05    -4.280    -4.318    -0.039     (0)  
    [13C]O2         1.102e-05   1.104e-05    -4.958    -4.957     0.001     (0)  
@@ -49187,8 +49187,8 @@ O(0)          9.480e-13
    H[13C][18O]2O-   2.090e-10   1.912e-10    -9.680    -9.718    -0.039     (0)  
    H[13C]O[18O]2-   2.090e-10   1.912e-10    -9.680    -9.718    -0.039     (0)  
    [13C]O2[18O]-2   1.869e-10   1.309e-10    -9.728    -9.883    -0.155     (0)  
-[14C](-4)     0.000e+00
-   [14C]H4         0.000e+00   0.000e+00  -139.172  -139.171     0.001     (0)  
+[14C](-4)     6.893e-34
+   [14C]H4         6.893e-34   6.904e-34   -33.162   -33.161     0.001     (0)  
 [14C](4)      5.289e-16
    H[14C]O3-       4.272e-16   3.908e-16   -15.369   -15.408    -0.039     (0)  
    [14C]O2         8.889e-17   8.904e-17   -16.051   -16.050     0.001     (0)  
@@ -49216,23 +49216,23 @@ O(0)          9.480e-13
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-[18O](0)      1.888e-15
-   O[18O]          1.884e-15   1.887e-15   -14.725   -14.724     0.001     (0)  
-   [18O]2          1.879e-18   1.883e-18   -17.726   -17.725     0.001     (0)  
+[18O](0)      0.000e+00
+   O[18O]          0.000e+00   0.000e+00   -67.730   -67.729     0.001     (0)  
+   [18O]2          0.000e+00   0.000e+00   -70.731   -70.731     0.001     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
   [13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
-  [13C]H4(g)     -125.22   -128.08   -2.86  [13C]H4
+  [13C]H4(g)      -19.21    -22.07   -2.86  [13C]H4
   [13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
   [13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
   [14C][18O]2(g)  -19.95    -21.45   -1.50  [14C][18O]2
-  [14C]H4(g)     -136.31   -139.17   -2.86  [14C]H4
+  [14C]H4(g)      -30.30    -33.16   -2.86  [14C]H4
   [14C]O2(g)      -14.58    -16.05   -1.47  [14C]O2
   [14C]O[18O](g)  -16.96    -18.75   -1.79  [14C]O[18O]
-  [18O]2(g)       -15.43    -17.73   -2.29  [18O]2
+  [18O]2(g)       -68.44    -70.73   -2.29  [18O]2
   C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
   Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
   Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
@@ -49246,14 +49246,14 @@ O(0)          9.480e-13
   CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
   CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
   Calcite          -0.01     -8.49   -8.48  CaCO3
-  CH4(g)         -123.26   -126.12   -2.86  CH4
+  CH4(g)          -17.25    -20.11   -2.86  CH4
   CO2(g)           -1.53     -3.00   -1.47  CO2
   CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-  H2(g)           -36.88    -40.03   -3.15  H2
+  H2(g)           -10.38    -13.53   -3.15  H2
   H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
   H2O(g)           -1.51     -0.00    1.51  H2O
-  O2(g)            -9.43    -12.33   -2.89  O2
-  O[18O](g)       -12.13    -15.03   -2.89  O[18O]
+  O2(g)           -62.44    -65.33   -2.89  O2
+  O[18O](g)       -65.14    -68.03   -2.89  O[18O]
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -49317,23 +49317,24 @@ Calcite                                     3.96e-02
 
      R(18O)              	 1.99520e-03	        -4.9846  permil    
      R(13C)              	 1.11468e-02	        -2.9869  permil    
-     R(14C)              	 8.95646e-14	         7.6168  pmc       
+     R(14C)              	 8.95645e-14	         7.6168  pmc       
      R(18O) H2O(l)       	 1.99520e-03	        -4.9861  permil    
      R(18O) OH-          	 1.92124e-03	        -41.874  permil    
      R(18O) H3O+         	 2.04134e-03	         18.022  permil    
-     R(18O) O2(aq)       	 1.99520e-03	        -4.9861  permil    
      R(13C) CO2(aq)      	 1.10670e-02	        -10.122  permil    
-     R(14C) CO2(aq)      	 8.82863e-14	         7.5081  pmc       
+     R(14C) CO2(aq)      	 8.82862e-14	         7.5081  pmc       
      R(18O) CO2(aq)      	 2.07917e-03	         36.888  permil    
      R(18O) HCO3-        	 1.99520e-03	        -4.9861  permil    
      R(13C) HCO3-        	 1.11633e-02	        -1.5103  permil    
-     R(14C) HCO3-        	 8.98292e-14	         7.6393  pmc       
+     R(14C) HCO3-        	 8.98291e-14	         7.6393  pmc       
      R(18O) CO3-2        	 1.99520e-03	        -4.9861  permil    
      R(13C) CO3-2        	 1.11473e-02	        -2.9432  permil    
-     R(14C) CO3-2        	 8.95715e-14	         7.6174  pmc       
+     R(14C) CO3-2        	 8.95714e-14	         7.6173  pmc       
+     R(13C) CH4(aq)      	 1.10670e-02	        -10.122  permil    
+     R(14C) CH4(aq)      	 8.82862e-14	         7.5081  pmc       
      R(18O) Calcite      	 2.05264e-03	          23.66  permil    
      R(13C) Calcite      	 1.11854e-02	         0.4674  permil    
-     R(14C) Calcite      	 9.01854e-14	         7.6696  pmc       
+     R(14C) Calcite      	 9.01853e-14	         7.6695  pmc       
 
 --------------------------------Isotope Alphas---------------------------------
 
@@ -49343,14 +49344,15 @@ Calcite                                     3.96e-02
 
 Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
 Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
-Alpha 18O O2(aq)/H2O(l)                           1   -2.2464e-09             0
 Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1    -4.774e-12             0
+Alpha 18O HCO3-/H2O(l)                            1   -1.9984e-12             0
 Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
 Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1   -1.6083e-09             0
+Alpha 18O CO3-2/H2O(l)                            1   -1.5595e-09             0
 Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
 Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
+Alpha 13C CH4(aq)/CO2(aq)                         1   -9.2149e-12             0
+Alpha 14C CH4(aq)/CO2(aq)                         1   -3.3307e-12             0
 Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
 Alpha 13C Calcite/CO2(aq)                    1.0107        10.641        10.641
 Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
@@ -49368,14 +49370,14 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.989      Charge balance
-                                       pe  =  11.453      Adjusted to redox equilibrium
+                                       pe  =  -1.616      Adjusted to redox equilibrium
                         Activity of water  =   0.998
                  Ionic strength (mol/kgw)  =   7.138e-03
                        Mass of water (kg)  =   9.971e-01
                  Total alkalinity (eq/kg)  =   4.902e-03
                        Total CO2 (mol/kg)  =   5.840e-03
                          Temperature (°C)  =  25.00
-                  Electrical balance (eq)  =   3.125e-13
+                  Electrical balance (eq)  =   3.398e-13
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
                                Iterations  =   2
                                   Total H  = 1.110126e+02
@@ -49389,8 +49391,8 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
    H3O+            1.111e-07   1.027e-07    -6.954    -6.989    -0.034      0.00
    OH-             1.063e-07   9.713e-08    -6.973    -7.013    -0.039     (0)  
    H2O             5.556e+01   9.980e-01     1.745    -0.001     0.000     18.07
-C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -126.132  -126.131     0.001     (0)  
+C(-4)         2.587e-22
+   CH4             2.587e-22   2.591e-22   -21.587   -21.587     0.001     (0)  
 C(4)          5.840e-03
    HCO3-           4.703e-03   4.303e-03    -2.328    -2.366    -0.039     (0)  
    CO2             9.958e-04   9.974e-04    -3.002    -3.001     0.001     (0)  
@@ -49419,13 +49421,13 @@ Ca            2.451e-03
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    Ca[13C]O3       6.087e-08   6.097e-08    -7.216    -7.215     0.001     (0)  
    CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-H(0)          0.000e+00
-   H2              0.000e+00   0.000e+00   -40.031   -40.031     0.001     (0)  
-O(0)          9.582e-13
-   O2              4.772e-13   4.780e-13   -12.321   -12.321     0.001     (0)  
-   O[18O]          1.904e-15   1.907e-15   -14.720   -14.720     0.001     (0)  
-[13C](-4)     0.000e+00
-   [13C]H4         0.000e+00   0.000e+00  -128.088  -128.087     0.001     (0)  
+H(0)          2.547e-14
+   H2              1.273e-14   1.275e-14   -13.895   -13.894     0.001     (0)  
+O(0)          0.000e+00
+   O2              0.000e+00   0.000e+00   -64.594   -64.593     0.001     (0)  
+   O[18O]          0.000e+00   0.000e+00   -66.993   -66.992     0.001     (0)  
+[13C](-4)     2.863e-24
+   [13C]H4         2.863e-24   2.868e-24   -23.543   -23.542     0.001     (0)  
 [13C](4)      6.510e-05
    H[13C]O3-       5.251e-05   4.804e-05    -4.280    -4.318    -0.039     (0)  
    [13C]O2         1.102e-05   1.104e-05    -4.958    -4.957     0.001     (0)  
@@ -49444,8 +49446,8 @@ O(0)          9.582e-13
    H[13C][18O]2O-   2.090e-10   1.912e-10    -9.680    -9.718    -0.039     (0)  
    H[13C]O[18O]2-   2.090e-10   1.912e-10    -9.680    -9.718    -0.039     (0)  
    [13C]O2[18O]-2   1.869e-10   1.309e-10    -9.728    -9.883    -0.155     (0)  
-[14C](-4)     0.000e+00
-   [14C]H4         0.000e+00   0.000e+00  -139.186  -139.186     0.001     (0)  
+[14C](-4)     2.284e-35
+   [14C]H4         2.284e-35   2.288e-35   -34.641   -34.641     0.001     (0)  
 [14C](4)      5.230e-16
    H[14C]O3-       4.225e-16   3.865e-16   -15.374   -15.413    -0.039     (0)  
    [14C]O2         8.792e-17   8.806e-17   -16.056   -16.055     0.001     (0)  
@@ -49473,23 +49475,23 @@ O(0)          9.582e-13
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-[18O](0)      1.908e-15
-   O[18O]          1.904e-15   1.907e-15   -14.720   -14.720     0.001     (0)  
-   [18O]2          1.900e-18   1.903e-18   -17.721   -17.721     0.001     (0)  
+[18O](0)      0.000e+00
+   O[18O]          0.000e+00   0.000e+00   -66.993   -66.992     0.001     (0)  
+   [18O]2          0.000e+00   0.000e+00   -69.994   -69.993     0.001     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
   [13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
-  [13C]H4(g)     -125.23   -128.09   -2.86  [13C]H4
+  [13C]H4(g)      -20.68    -23.54   -2.86  [13C]H4
   [13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
   [13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
   [14C][18O]2(g)  -19.95    -21.46   -1.50  [14C][18O]2
-  [14C]H4(g)     -136.33   -139.19   -2.86  [14C]H4
+  [14C]H4(g)      -31.78    -34.64   -2.86  [14C]H4
   [14C]O2(g)      -14.59    -16.06   -1.47  [14C]O2
   [14C]O[18O](g)  -16.97    -18.76   -1.79  [14C]O[18O]
-  [18O]2(g)       -15.43    -17.72   -2.29  [18O]2
+  [18O]2(g)       -67.70    -69.99   -2.29  [18O]2
   C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
   Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
   Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
@@ -49503,14 +49505,14 @@ O(0)          9.582e-13
   CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
   CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
   Calcite          -0.01     -8.49   -8.48  CaCO3
-  CH4(g)         -123.27   -126.13   -2.86  CH4
+  CH4(g)          -18.73    -21.59   -2.86  CH4
   CO2(g)           -1.53     -3.00   -1.47  CO2
   CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-  H2(g)           -36.88    -40.03   -3.15  H2
+  H2(g)           -10.74    -13.89   -3.15  H2
   H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
   H2O(g)           -1.51     -0.00    1.51  H2O
-  O2(g)            -9.43    -12.32   -2.89  O2
-  O[18O](g)       -12.13    -15.02   -2.89  O[18O]
+  O2(g)           -61.70    -64.59   -2.89  O2
+  O[18O](g)       -64.40    -67.29   -2.89  O[18O]
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -49574,20 +49576,21 @@ Calcite                                     4.01e-02
 
      R(18O)              	 1.99521e-03	        -4.9844  permil    
      R(13C)              	 1.11470e-02	        -2.9695  permil    
-     R(14C)              	 8.85891e-14	         7.5338  pmc       
+     R(14C)              	 8.85890e-14	         7.5338  pmc       
      R(18O) H2O(l)       	 1.99520e-03	         -4.986  permil    
      R(18O) OH-          	 1.92124e-03	        -41.873  permil    
      R(18O) H3O+         	 2.04134e-03	         18.022  permil    
-     R(18O) O2(aq)       	 1.99520e-03	         -4.986  permil    
      R(13C) CO2(aq)      	 1.10672e-02	        -10.105  permil    
-     R(14C) CO2(aq)      	 8.73247e-14	         7.4263  pmc       
+     R(14C) CO2(aq)      	 8.73246e-14	         7.4263  pmc       
      R(18O) CO2(aq)      	 2.07917e-03	         36.888  permil    
      R(18O) HCO3-        	 1.99520e-03	         -4.986  permil    
      R(13C) HCO3-        	 1.11635e-02	        -1.4928  permil    
-     R(14C) HCO3-        	 8.88507e-14	         7.5561  pmc       
+     R(14C) HCO3-        	 8.88506e-14	          7.556  pmc       
      R(18O) CO3-2        	 1.99520e-03	         -4.986  permil    
      R(13C) CO3-2        	 1.11475e-02	        -2.9258  permil    
-     R(14C) CO3-2        	 8.85959e-14	         7.5344  pmc       
+     R(14C) CO3-2        	 8.85958e-14	         7.5344  pmc       
+     R(13C) CH4(aq)      	 1.10672e-02	        -10.105  permil    
+     R(14C) CH4(aq)      	 8.73246e-14	         7.4263  pmc       
      R(18O) Calcite      	 2.05264e-03	         23.661  permil    
      R(13C) Calcite      	 1.11856e-02	        0.48487  permil    
      R(14C) Calcite      	 8.92030e-14	          7.586  pmc       
@@ -49600,14 +49603,15 @@ Calcite                                     4.01e-02
 
 Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
 Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
-Alpha 18O O2(aq)/H2O(l)                           1   -2.2569e-09             0
 Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1    1.1102e-12             0
+Alpha 18O HCO3-/H2O(l)                            1    6.6613e-13             0
 Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
 Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1   -1.6513e-09             0
+Alpha 18O CO3-2/H2O(l)                            1    -1.605e-09             0
 Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
 Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
+Alpha 13C CH4(aq)/CO2(aq)                         1    5.5511e-12             0
+Alpha 14C CH4(aq)/CO2(aq)                         1    7.3275e-12             0
 Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
 Alpha 13C Calcite/CO2(aq)                    1.0107        10.641        10.641
 Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
@@ -49625,14 +49629,14 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.989      Charge balance
-                                       pe  =  11.448      Adjusted to redox equilibrium
+                                       pe  =  -1.898      Adjusted to redox equilibrium
                         Activity of water  =   0.998
                  Ionic strength (mol/kgw)  =   7.138e-03
                        Mass of water (kg)  =   9.971e-01
                  Total alkalinity (eq/kg)  =   4.902e-03
                        Total CO2 (mol/kg)  =   5.840e-03
                          Temperature (°C)  =  25.00
-                  Electrical balance (eq)  =   3.125e-13
+                  Electrical balance (eq)  =   3.398e-13
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
                                Iterations  =   2
                                   Total H  = 1.110126e+02
@@ -49646,8 +49650,8 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
    H3O+            1.111e-07   1.027e-07    -6.954    -6.989    -0.034      0.00
    OH-             1.063e-07   9.713e-08    -6.973    -7.013    -0.039     (0)  
    H2O             5.556e+01   9.980e-01     1.745    -0.001     0.000     18.07
-C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -126.097  -126.096     0.001     (0)  
+C(-4)         4.709e-20
+   CH4             4.709e-20   4.717e-20   -19.327   -19.326     0.001     (0)  
 C(4)          5.840e-03
    HCO3-           4.703e-03   4.303e-03    -2.328    -2.366    -0.039     (0)  
    CO2             9.958e-04   9.974e-04    -3.002    -3.001     0.001     (0)  
@@ -49676,13 +49680,13 @@ Ca            2.451e-03
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    Ca[13C]O3       6.087e-08   6.097e-08    -7.216    -7.215     0.001     (0)  
    CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-H(0)          0.000e+00
-   H2              0.000e+00   0.000e+00   -40.022   -40.022     0.001     (0)  
-O(0)          9.198e-13
-   O2              4.581e-13   4.588e-13   -12.339   -12.338     0.001     (0)  
-   O[18O]          1.828e-15   1.831e-15   -14.738   -14.737     0.001     (0)  
-[13C](-4)     0.000e+00
-   [13C]H4         0.000e+00   0.000e+00  -128.053  -128.052     0.001     (0)  
+H(0)          9.354e-14
+   H2              4.677e-14   4.685e-14   -13.330   -13.329     0.001     (0)  
+O(0)          0.000e+00
+   O2              0.000e+00   0.000e+00   -65.724   -65.723     0.001     (0)  
+   O[18O]          0.000e+00   0.000e+00   -68.123   -68.122     0.001     (0)  
+[13C](-4)     5.211e-22
+   [13C]H4         5.211e-22   5.220e-22   -21.283   -21.282     0.001     (0)  
 [13C](4)      6.510e-05
    H[13C]O3-       5.251e-05   4.804e-05    -4.280    -4.318    -0.039     (0)  
    [13C]O2         1.102e-05   1.104e-05    -4.958    -4.957     0.001     (0)  
@@ -49701,8 +49705,8 @@ O(0)          9.198e-13
    H[13C][18O]2O-   2.090e-10   1.912e-10    -9.680    -9.718    -0.039     (0)  
    H[13C]O[18O]2-   2.090e-10   1.912e-10    -9.680    -9.718    -0.039     (0)  
    [13C]O2[18O]-2   1.869e-10   1.309e-10    -9.728    -9.883    -0.155     (0)  
-[14C](-4)     0.000e+00
-   [14C]H4         0.000e+00   0.000e+00  -139.155  -139.155     0.001     (0)  
+[14C](-4)     4.112e-33
+   [14C]H4         4.112e-33   4.119e-33   -32.386   -32.385     0.001     (0)  
 [14C](4)      5.173e-16
    H[14C]O3-       4.179e-16   3.823e-16   -15.379   -15.418    -0.039     (0)  
    [14C]O2         8.696e-17   8.710e-17   -16.061   -16.060     0.001     (0)  
@@ -49730,23 +49734,23 @@ O(0)          9.198e-13
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-[18O](0)      1.832e-15
-   O[18O]          1.828e-15   1.831e-15   -14.738   -14.737     0.001     (0)  
-   [18O]2          1.824e-18   1.827e-18   -17.739   -17.738     0.001     (0)  
+[18O](0)      0.000e+00
+   O[18O]          0.000e+00   0.000e+00   -68.123   -68.122     0.001     (0)  
+   [18O]2          0.000e+00   0.000e+00   -71.124   -71.123     0.001     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
   [13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
-  [13C]H4(g)     -125.19   -128.05   -2.86  [13C]H4
+  [13C]H4(g)      -18.42    -21.28   -2.86  [13C]H4
   [13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
   [13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
   [14C][18O]2(g)  -19.96    -21.46   -1.50  [14C][18O]2
-  [14C]H4(g)     -136.29   -139.15   -2.86  [14C]H4
+  [14C]H4(g)      -29.53    -32.39   -2.86  [14C]H4
   [14C]O2(g)      -14.59    -16.06   -1.47  [14C]O2
   [14C]O[18O](g)  -16.97    -18.76   -1.79  [14C]O[18O]
-  [18O]2(g)       -15.45    -17.74   -2.29  [18O]2
+  [18O]2(g)       -68.83    -71.12   -2.29  [18O]2
   C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
   Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
   Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
@@ -49760,14 +49764,14 @@ O(0)          9.198e-13
   CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
   CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
   Calcite          -0.01     -8.49   -8.48  CaCO3
-  CH4(g)         -123.24   -126.10   -2.86  CH4
+  CH4(g)          -16.47    -19.33   -2.86  CH4
   CO2(g)           -1.53     -3.00   -1.47  CO2
   CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-  H2(g)           -36.87    -40.02   -3.15  H2
+  H2(g)           -10.18    -13.33   -3.15  H2
   H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
   H2O(g)           -1.51     -0.00    1.51  H2O
-  O2(g)            -9.45    -12.34   -2.89  O2
-  O[18O](g)       -12.15    -15.04   -2.89  O[18O]
+  O2(g)           -62.83    -65.72   -2.89  O2
+  O[18O](g)       -65.53    -68.42   -2.89  O[18O]
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -49831,23 +49835,24 @@ Calcite                                     4.06e-02
 
      R(18O)              	 1.99521e-03	        -4.9843  permil    
      R(13C)              	 1.11472e-02	        -2.9524  permil    
-     R(14C)              	 8.76345e-14	         7.4526  pmc       
+     R(14C)              	 8.76344e-14	         7.4526  pmc       
      R(18O) H2O(l)       	 1.99520e-03	        -4.9858  permil    
      R(18O) OH-          	 1.92124e-03	        -41.873  permil    
      R(18O) H3O+         	 2.04134e-03	         18.022  permil    
-     R(18O) O2(aq)       	 1.99520e-03	        -4.9858  permil    
      R(13C) CO2(aq)      	 1.10674e-02	        -10.088  permil    
-     R(14C) CO2(aq)      	 8.63838e-14	         7.3463  pmc       
+     R(14C) CO2(aq)      	 8.63837e-14	         7.3463  pmc       
      R(18O) CO2(aq)      	 2.07917e-03	         36.888  permil    
      R(18O) HCO3-        	 1.99520e-03	        -4.9858  permil    
      R(13C) HCO3-        	 1.11637e-02	        -1.4758  permil    
-     R(14C) HCO3-        	 8.78934e-14	         7.4746  pmc       
+     R(14C) HCO3-        	 8.78933e-14	         7.4746  pmc       
      R(18O) CO3-2        	 1.99520e-03	        -4.9858  permil    
      R(13C) CO3-2        	 1.11477e-02	        -2.9087  permil    
-     R(14C) CO3-2        	 8.76413e-14	         7.4532  pmc       
+     R(14C) CO3-2        	 8.76412e-14	         7.4532  pmc       
+     R(13C) CH4(aq)      	 1.10674e-02	        -10.088  permil    
+     R(14C) CH4(aq)      	 8.63837e-14	         7.3463  pmc       
      R(18O) Calcite      	 2.05264e-03	         23.661  permil    
      R(13C) Calcite      	 1.11858e-02	        0.50196  permil    
-     R(14C) Calcite      	 8.82419e-14	         7.5043  pmc       
+     R(14C) Calcite      	 8.82418e-14	         7.5043  pmc       
 
 --------------------------------Isotope Alphas---------------------------------
 
@@ -49857,14 +49862,15 @@ Calcite                                     4.06e-02
 
 Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
 Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
-Alpha 18O O2(aq)/H2O(l)                           1   -2.2373e-09             0
 Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1   -4.1078e-12             0
+Alpha 18O HCO3-/H2O(l)                            1   -3.4417e-12             0
 Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
 Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1   -1.6954e-09             0
+Alpha 18O CO3-2/H2O(l)                            1    -1.715e-09             0
 Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
 Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
+Alpha 13C CH4(aq)/CO2(aq)                         1    8.8818e-12             0
+Alpha 14C CH4(aq)/CO2(aq)                         1    2.7534e-11             0
 Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
 Alpha 13C Calcite/CO2(aq)                    1.0107        10.641        10.641
 Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
@@ -49882,14 +49888,14 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.989      Charge balance
-                                       pe  =  11.449      Adjusted to redox equilibrium
+                                       pe  =  -1.895      Adjusted to redox equilibrium
                         Activity of water  =   0.998
                  Ionic strength (mol/kgw)  =   7.138e-03
                        Mass of water (kg)  =   9.971e-01
                  Total alkalinity (eq/kg)  =   4.902e-03
                        Total CO2 (mol/kg)  =   5.840e-03
                          Temperature (°C)  =  25.00
-                  Electrical balance (eq)  =   3.125e-13
+                  Electrical balance (eq)  =   3.398e-13
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
                                Iterations  =   2
                                   Total H  = 1.110126e+02
@@ -49903,8 +49909,8 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
    H3O+            1.111e-07   1.027e-07    -6.954    -6.989    -0.034      0.00
    OH-             1.063e-07   9.713e-08    -6.973    -7.013    -0.039     (0)  
    H2O             5.556e+01   9.980e-01     1.745    -0.001     0.000     18.07
-C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -126.101  -126.100     0.001     (0)  
+C(-4)         4.453e-20
+   CH4             4.453e-20   4.460e-20   -19.351   -19.351     0.001     (0)  
 C(4)          5.840e-03
    HCO3-           4.703e-03   4.303e-03    -2.328    -2.366    -0.039     (0)  
    CO2             9.958e-04   9.974e-04    -3.002    -3.001     0.001     (0)  
@@ -49933,13 +49939,13 @@ Ca            2.451e-03
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    Ca[13C]O3       6.087e-08   6.097e-08    -7.216    -7.215     0.001     (0)  
    CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-H(0)          0.000e+00
-   H2              0.000e+00   0.000e+00   -40.023   -40.023     0.001     (0)  
-O(0)          9.243e-13
-   O2              4.603e-13   4.611e-13   -12.337   -12.336     0.001     (0)  
-   O[18O]          1.837e-15   1.840e-15   -14.736   -14.735     0.001     (0)  
-[13C](-4)     0.000e+00
-   [13C]H4         0.000e+00   0.000e+00  -128.057  -128.056     0.001     (0)  
+H(0)          9.224e-14
+   H2              4.612e-14   4.620e-14   -13.336   -13.335     0.001     (0)  
+O(0)          0.000e+00
+   O2              0.000e+00   0.000e+00   -65.712   -65.711     0.001     (0)  
+   O[18O]          0.000e+00   0.000e+00   -68.111   -68.110     0.001     (0)  
+[13C](-4)     4.928e-22
+   [13C]H4         4.928e-22   4.936e-22   -21.307   -21.307     0.001     (0)  
 [13C](4)      6.510e-05
    H[13C]O3-       5.251e-05   4.804e-05    -4.280    -4.318    -0.039     (0)  
    [13C]O2         1.102e-05   1.104e-05    -4.958    -4.957     0.001     (0)  
@@ -49958,8 +49964,8 @@ O(0)          9.243e-13
    H[13C][18O]2O-   2.090e-10   1.912e-10    -9.680    -9.718    -0.039     (0)  
    H[13C]O[18O]2-   2.090e-10   1.912e-10    -9.680    -9.718    -0.039     (0)  
    [13C]O2[18O]-2   1.869e-10   1.309e-10    -9.728    -9.883    -0.155     (0)  
-[14C](-4)     0.000e+00
-   [14C]H4         0.000e+00   0.000e+00  -139.164  -139.164     0.001     (0)  
+[14C](-4)     3.847e-33
+   [14C]H4         3.847e-33   3.853e-33   -32.415   -32.414     0.001     (0)  
 [14C](4)      5.118e-16
    H[14C]O3-       4.134e-16   3.782e-16   -15.384   -15.422    -0.039     (0)  
    [14C]O2         8.602e-17   8.616e-17   -16.065   -16.065     0.001     (0)  
@@ -49987,23 +49993,23 @@ O(0)          9.243e-13
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-[18O](0)      1.841e-15
-   O[18O]          1.837e-15   1.840e-15   -14.736   -14.735     0.001     (0)  
-   [18O]2          1.833e-18   1.836e-18   -17.737   -17.736     0.001     (0)  
+[18O](0)      0.000e+00
+   O[18O]          0.000e+00   0.000e+00   -68.111   -68.110     0.001     (0)  
+   [18O]2          0.000e+00   0.000e+00   -71.112   -71.111     0.001     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
   [13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
-  [13C]H4(g)     -125.20   -128.06   -2.86  [13C]H4
+  [13C]H4(g)      -18.45    -21.31   -2.86  [13C]H4
   [13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
   [13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
   [14C][18O]2(g)  -19.96    -21.46   -1.50  [14C][18O]2
-  [14C]H4(g)     -136.30   -139.16   -2.86  [14C]H4
+  [14C]H4(g)      -29.55    -32.41   -2.86  [14C]H4
   [14C]O2(g)      -14.60    -16.06   -1.47  [14C]O2
   [14C]O[18O](g)  -16.98    -18.76   -1.79  [14C]O[18O]
-  [18O]2(g)       -15.45    -17.74   -2.29  [18O]2
+  [18O]2(g)       -68.82    -71.11   -2.29  [18O]2
   C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
   Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
   Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
@@ -50017,14 +50023,14 @@ O(0)          9.243e-13
   CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
   CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
   Calcite          -0.01     -8.49   -8.48  CaCO3
-  CH4(g)         -123.24   -126.10   -2.86  CH4
+  CH4(g)          -16.49    -19.35   -2.86  CH4
   CO2(g)           -1.53     -3.00   -1.47  CO2
   CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-  H2(g)           -36.87    -40.02   -3.15  H2
+  H2(g)           -10.19    -13.34   -3.15  H2
   H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
   H2O(g)           -1.51     -0.00    1.51  H2O
-  O2(g)            -9.44    -12.34   -2.89  O2
-  O[18O](g)       -12.14    -15.04   -2.89  O[18O]
+  O2(g)           -62.82    -65.71   -2.89  O2
+  O[18O](g)       -65.52    -68.41   -2.89  O[18O]
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -50092,19 +50098,20 @@ Calcite                                     4.11e-02
      R(18O) H2O(l)       	 1.99520e-03	        -4.9857  permil    
      R(18O) OH-          	 1.92124e-03	        -41.873  permil    
      R(18O) H3O+         	 2.04134e-03	         18.022  permil    
-     R(18O) O2(aq)       	 1.99520e-03	        -4.9857  permil    
      R(13C) CO2(aq)      	 1.10676e-02	        -10.071  permil    
-     R(14C) CO2(aq)      	 8.54629e-14	         7.2679  pmc       
+     R(14C) CO2(aq)      	 8.54628e-14	         7.2679  pmc       
      R(18O) CO2(aq)      	 2.07917e-03	         36.889  permil    
      R(18O) HCO3-        	 1.99520e-03	        -4.9857  permil    
      R(13C) HCO3-        	 1.11639e-02	        -1.4591  permil    
-     R(14C) HCO3-        	 8.69564e-14	          7.395  pmc       
+     R(14C) HCO3-        	 8.69563e-14	          7.395  pmc       
      R(18O) CO3-2        	 1.99520e-03	        -4.9857  permil    
      R(13C) CO3-2        	 1.11479e-02	        -2.8921  permil    
-     R(14C) CO3-2        	 8.67070e-14	         7.3738  pmc       
+     R(14C) CO3-2        	 8.67069e-14	         7.3737  pmc       
+     R(13C) CH4(aq)      	 1.10676e-02	        -10.071  permil    
+     R(14C) CH4(aq)      	 8.54628e-14	         7.2679  pmc       
      R(18O) Calcite      	 2.05264e-03	         23.661  permil    
      R(13C) Calcite      	 1.11860e-02	        0.51869  permil    
-     R(14C) Calcite      	 8.73012e-14	         7.4243  pmc       
+     R(14C) Calcite      	 8.73011e-14	         7.4243  pmc       
 
 --------------------------------Isotope Alphas---------------------------------
 
@@ -50114,14 +50121,15 @@ Calcite                                     4.11e-02
 
 Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
 Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
-Alpha 18O O2(aq)/H2O(l)                           1   -2.2545e-09             0
 Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1             0             0
+Alpha 18O HCO3-/H2O(l)                            1   -7.9936e-12             0
 Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
 Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1   -1.5259e-09             0
+Alpha 18O CO3-2/H2O(l)                            1   -1.6798e-09             0
 Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
 Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
+Alpha 13C CH4(aq)/CO2(aq)                         1   -8.1046e-12             0
+Alpha 14C CH4(aq)/CO2(aq)                         1    3.7748e-12             0
 Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
 Alpha 13C Calcite/CO2(aq)                    1.0107        10.641        10.641
 Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
@@ -50139,14 +50147,14 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.989      Charge balance
-                                       pe  =  11.447      Adjusted to redox equilibrium
+                                       pe  =  -1.879      Adjusted to redox equilibrium
                         Activity of water  =   0.998
                  Ionic strength (mol/kgw)  =   7.138e-03
                        Mass of water (kg)  =   9.971e-01
                  Total alkalinity (eq/kg)  =   4.902e-03
                        Total CO2 (mol/kg)  =   5.840e-03
                          Temperature (°C)  =  25.00
-                  Electrical balance (eq)  =   3.125e-13
+                  Electrical balance (eq)  =   3.398e-13
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
                                Iterations  =   2
                                   Total H  = 1.110126e+02
@@ -50160,8 +50168,8 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
    H3O+            1.111e-07   1.027e-07    -6.954    -6.989    -0.034      0.00
    OH-             1.063e-07   9.713e-08    -6.973    -7.013    -0.039     (0)  
    H2O             5.556e+01   9.980e-01     1.745    -0.001     0.000     18.07
-C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -126.091  -126.090     0.001     (0)  
+C(-4)         3.322e-20
+   CH4             3.322e-20   3.327e-20   -19.479   -19.478     0.001     (0)  
 C(4)          5.840e-03
    HCO3-           4.703e-03   4.303e-03    -2.328    -2.366    -0.039     (0)  
    CO2             9.958e-04   9.974e-04    -3.002    -3.001     0.001     (0)  
@@ -50190,13 +50198,13 @@ Ca            2.451e-03
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    Ca[13C]O3       6.087e-08   6.097e-08    -7.216    -7.215     0.001     (0)  
    CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-H(0)          0.000e+00
-   H2              0.000e+00   0.000e+00   -40.021   -40.020     0.001     (0)  
-O(0)          9.134e-13
-   O2              4.549e-13   4.556e-13   -12.342   -12.341     0.001     (0)  
-   O[18O]          1.815e-15   1.818e-15   -14.741   -14.740     0.001     (0)  
-[13C](-4)     0.000e+00
-   [13C]H4         0.000e+00   0.000e+00  -128.046  -128.046     0.001     (0)  
+H(0)          8.572e-14
+   H2              4.286e-14   4.293e-14   -13.368   -13.367     0.001     (0)  
+O(0)          0.000e+00
+   O2              0.000e+00   0.000e+00   -65.648   -65.647     0.001     (0)  
+   O[18O]          0.000e+00   0.000e+00   -68.047   -68.046     0.001     (0)  
+[13C](-4)     3.676e-22
+   [13C]H4         3.676e-22   3.682e-22   -21.435   -21.434     0.001     (0)  
 [13C](4)      6.510e-05
    H[13C]O3-       5.251e-05   4.804e-05    -4.280    -4.318    -0.039     (0)  
    [13C]O2         1.102e-05   1.104e-05    -4.958    -4.957     0.001     (0)  
@@ -50215,8 +50223,8 @@ O(0)          9.134e-13
    H[13C][18O]2O-   2.090e-10   1.912e-10    -9.680    -9.718    -0.039     (0)  
    H[13C]O[18O]2-   2.090e-10   1.912e-10    -9.680    -9.718    -0.039     (0)  
    [13C]O2[18O]-2   1.869e-10   1.309e-10    -9.728    -9.883    -0.155     (0)  
-[14C](-4)     0.000e+00
-   [14C]H4         0.000e+00   0.000e+00  -139.159  -139.158     0.001     (0)  
+[14C](-4)     2.839e-33
+   [14C]H4         2.839e-33   2.843e-33   -32.547   -32.546     0.001     (0)  
 [14C](4)      5.063e-16
    H[14C]O3-       4.090e-16   3.742e-16   -15.388   -15.427    -0.039     (0)  
    [14C]O2         8.510e-17   8.524e-17   -16.070   -16.069     0.001     (0)  
@@ -50226,7 +50234,7 @@ O(0)          9.134e-13
    H[14C]O2[18O]-   8.160e-19   7.466e-19   -18.088   -18.127    -0.039     (0)  
    Ca[14C]O3       4.735e-19   4.742e-19   -18.325   -18.324     0.001     (0)  
    [14C]O[18O]     3.539e-19   3.545e-19   -18.451   -18.450     0.001     (0)  
-   [14C]O3-2       2.429e-19   1.702e-19   -18.615   -18.769    -0.155     (0)  
+   [14C]O3-2       2.429e-19   1.701e-19   -18.615   -18.769    -0.155     (0)  
    CaH[14C]O2[18O]+   1.723e-20   1.581e-20   -19.764   -19.801    -0.037     (0)  
    CaH[14C][18O]O2+   1.723e-20   1.581e-20   -19.764   -19.801    -0.037     (0)  
    CaH[14C]O[18O]O+   1.723e-20   1.581e-20   -19.764   -19.801    -0.037     (0)  
@@ -50244,23 +50252,23 @@ O(0)          9.134e-13
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-[18O](0)      1.819e-15
-   O[18O]          1.815e-15   1.818e-15   -14.741   -14.740     0.001     (0)  
-   [18O]2          1.811e-18   1.814e-18   -17.742   -17.741     0.001     (0)  
+[18O](0)      0.000e+00
+   O[18O]          0.000e+00   0.000e+00   -68.047   -68.046     0.001     (0)  
+   [18O]2          0.000e+00   0.000e+00   -71.048   -71.047     0.001     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
   [13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
-  [13C]H4(g)     -125.19   -128.05   -2.86  [13C]H4
+  [13C]H4(g)      -18.57    -21.43   -2.86  [13C]H4
   [13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
   [13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
   [14C][18O]2(g)  -19.97    -21.47   -1.50  [14C][18O]2
-  [14C]H4(g)     -136.30   -139.16   -2.86  [14C]H4
+  [14C]H4(g)      -29.69    -32.55   -2.86  [14C]H4
   [14C]O2(g)      -14.60    -16.07   -1.47  [14C]O2
   [14C]O[18O](g)  -16.98    -18.77   -1.79  [14C]O[18O]
-  [18O]2(g)       -15.45    -17.74   -2.29  [18O]2
+  [18O]2(g)       -68.76    -71.05   -2.29  [18O]2
   C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
   Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
   Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
@@ -50274,14 +50282,14 @@ O(0)          9.134e-13
   CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
   CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
   Calcite          -0.01     -8.49   -8.48  CaCO3
-  CH4(g)         -123.23   -126.09   -2.86  CH4
+  CH4(g)          -16.62    -19.48   -2.86  CH4
   CO2(g)           -1.53     -3.00   -1.47  CO2
   CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-  H2(g)           -36.87    -40.02   -3.15  H2
+  H2(g)           -10.22    -13.37   -3.15  H2
   H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
   H2O(g)           -1.51     -0.00    1.51  H2O
-  O2(g)            -9.45    -12.34   -2.89  O2
-  O[18O](g)       -12.15    -15.04   -2.89  O[18O]
+  O2(g)           -62.75    -65.65   -2.89  O2
+  O[18O](g)       -65.45    -68.35   -2.89  O[18O]
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -50345,23 +50353,24 @@ Calcite                                     4.16e-02
 
      R(18O)              	 1.99521e-03	         -4.984  permil    
      R(13C)              	 1.11476e-02	        -2.9195  permil    
-     R(14C)              	 8.57859e-14	         7.2954  pmc       
+     R(14C)              	 8.57858e-14	         7.2954  pmc       
      R(18O) H2O(l)       	 1.99520e-03	        -4.9856  permil    
      R(18O) OH-          	 1.92124e-03	        -41.873  permil    
      R(18O) H3O+         	 2.04134e-03	         18.022  permil    
-     R(18O) O2(aq)       	 1.99520e-03	        -4.9856  permil    
      R(13C) CO2(aq)      	 1.10678e-02	        -10.055  permil    
-     R(14C) CO2(aq)      	 8.45615e-14	         7.1913  pmc       
+     R(14C) CO2(aq)      	 8.45614e-14	         7.1913  pmc       
      R(18O) CO2(aq)      	 2.07917e-03	         36.889  permil    
      R(18O) HCO3-        	 1.99520e-03	        -4.9856  permil    
      R(13C) HCO3-        	 1.11641e-02	        -1.4427  permil    
      R(14C) HCO3-        	 8.60392e-14	          7.317  pmc       
      R(18O) CO3-2        	 1.99520e-03	        -4.9856  permil    
      R(13C) CO3-2        	 1.11480e-02	        -2.8758  permil    
-     R(14C) CO3-2        	 8.57925e-14	          7.296  pmc       
+     R(14C) CO3-2        	 8.57924e-14	          7.296  pmc       
+     R(13C) CH4(aq)      	 1.10678e-02	        -10.055  permil    
+     R(14C) CH4(aq)      	 8.45614e-14	         7.1913  pmc       
      R(18O) Calcite      	 2.05264e-03	         23.661  permil    
      R(13C) Calcite      	 1.11862e-02	        0.53506  permil    
-     R(14C) Calcite      	 8.63804e-14	          7.346  pmc       
+     R(14C) Calcite      	 8.63803e-14	          7.346  pmc       
 
 --------------------------------Isotope Alphas---------------------------------
 
@@ -50371,14 +50380,15 @@ Calcite                                     4.16e-02
 
 Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
 Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
-Alpha 18O O2(aq)/H2O(l)                           1   -2.2432e-09             0
 Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1    -5.218e-12             0
+Alpha 18O HCO3-/H2O(l)                            1   -2.2204e-13             0
 Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
 Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1   -1.6761e-09             0
+Alpha 18O CO3-2/H2O(l)                            1   -1.6934e-09             0
 Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
 Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
+Alpha 13C CH4(aq)/CO2(aq)                         1    1.1102e-12             0
+Alpha 14C CH4(aq)/CO2(aq)                         1   -6.9944e-12             0
 Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
 Alpha 13C Calcite/CO2(aq)                    1.0107        10.641        10.641
 Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
@@ -50396,14 +50406,14 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.989      Charge balance
-                                       pe  =  11.447      Adjusted to redox equilibrium
+                                       pe  =  -1.833      Adjusted to redox equilibrium
                         Activity of water  =   0.998
                  Ionic strength (mol/kgw)  =   7.138e-03
                        Mass of water (kg)  =   9.971e-01
                  Total alkalinity (eq/kg)  =   4.902e-03
                        Total CO2 (mol/kg)  =   5.840e-03
                          Temperature (°C)  =  25.00
-                  Electrical balance (eq)  =   3.125e-13
+                  Electrical balance (eq)  =   3.398e-13
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
                                Iterations  =   2
                                   Total H  = 1.110126e+02
@@ -50417,8 +50427,8 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
    H3O+            1.111e-07   1.027e-07    -6.954    -6.989    -0.034      0.00
    OH-             1.063e-07   9.713e-08    -6.973    -7.013    -0.039     (0)  
    H2O             5.556e+01   9.980e-01     1.745    -0.001     0.000     18.07
-C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -126.092  -126.091     0.001     (0)  
+C(-4)         1.415e-20
+   CH4             1.415e-20   1.417e-20   -19.849   -19.849     0.001     (0)  
 C(4)          5.840e-03
    HCO3-           4.703e-03   4.303e-03    -2.328    -2.366    -0.039     (0)  
    CO2             9.958e-04   9.974e-04    -3.002    -3.001     0.001     (0)  
@@ -50447,13 +50457,13 @@ Ca            2.451e-03
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    Ca[13C]O3       6.087e-08   6.097e-08    -7.216    -7.215     0.001     (0)  
    CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-H(0)          0.000e+00
-   H2              0.000e+00   0.000e+00   -40.021   -40.020     0.001     (0)  
-O(0)          9.146e-13
-   O2              4.555e-13   4.562e-13   -12.342   -12.341     0.001     (0)  
-   O[18O]          1.817e-15   1.820e-15   -14.741   -14.740     0.001     (0)  
-[13C](-4)     0.000e+00
-   [13C]H4         0.000e+00   0.000e+00  -128.048  -128.047     0.001     (0)  
+H(0)          6.925e-14
+   H2              3.462e-14   3.468e-14   -13.461   -13.460     0.001     (0)  
+O(0)          0.000e+00
+   O2              0.000e+00   0.000e+00   -65.463   -65.462     0.001     (0)  
+   O[18O]          0.000e+00   0.000e+00   -67.862   -67.861     0.001     (0)  
+[13C](-4)     1.566e-22
+   [13C]H4         1.566e-22   1.568e-22   -21.805   -21.805     0.001     (0)  
 [13C](4)      6.510e-05
    H[13C]O3-       5.251e-05   4.804e-05    -4.280    -4.318    -0.039     (0)  
    [13C]O2         1.102e-05   1.104e-05    -4.958    -4.957     0.001     (0)  
@@ -50472,8 +50482,8 @@ O(0)          9.146e-13
    H[13C][18O]2O-   2.090e-10   1.912e-10    -9.680    -9.718    -0.039     (0)  
    H[13C]O[18O]2-   2.090e-10   1.912e-10    -9.680    -9.718    -0.039     (0)  
    [13C]O2[18O]-2   1.869e-10   1.309e-10    -9.728    -9.883    -0.155     (0)  
-[14C](-4)     0.000e+00
-   [14C]H4         0.000e+00   0.000e+00  -139.164  -139.164     0.001     (0)  
+[14C](-4)     1.196e-33
+   [14C]H4         1.196e-33   1.198e-33   -32.922   -32.921     0.001     (0)  
 [14C](4)      5.010e-16
    H[14C]O3-       4.047e-16   3.702e-16   -15.393   -15.432    -0.039     (0)  
    [14C]O2         8.421e-17   8.434e-17   -16.075   -16.074     0.001     (0)  
@@ -50501,23 +50511,23 @@ O(0)          9.146e-13
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-[18O](0)      1.821e-15
-   O[18O]          1.817e-15   1.820e-15   -14.741   -14.740     0.001     (0)  
-   [18O]2          1.813e-18   1.816e-18   -17.742   -17.741     0.001     (0)  
+[18O](0)      0.000e+00
+   O[18O]          0.000e+00   0.000e+00   -67.862   -67.861     0.001     (0)  
+   [18O]2          0.000e+00   0.000e+00   -70.863   -70.862     0.001     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
   [13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
-  [13C]H4(g)     -125.19   -128.05   -2.86  [13C]H4
+  [13C]H4(g)      -18.94    -21.80   -2.86  [13C]H4
   [13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
   [13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
   [14C][18O]2(g)  -19.97    -21.47   -1.50  [14C][18O]2
-  [14C]H4(g)     -136.30   -139.16   -2.86  [14C]H4
+  [14C]H4(g)      -30.06    -32.92   -2.86  [14C]H4
   [14C]O2(g)      -14.61    -16.07   -1.47  [14C]O2
   [14C]O[18O](g)  -16.99    -18.77   -1.79  [14C]O[18O]
-  [18O]2(g)       -15.45    -17.74   -2.29  [18O]2
+  [18O]2(g)       -68.57    -70.86   -2.29  [18O]2
   C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
   Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
   Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
@@ -50531,14 +50541,14 @@ O(0)          9.146e-13
   CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
   CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
   Calcite          -0.01     -8.49   -8.48  CaCO3
-  CH4(g)         -123.23   -126.09   -2.86  CH4
+  CH4(g)          -16.99    -19.85   -2.86  CH4
   CO2(g)           -1.53     -3.00   -1.47  CO2
   CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-  H2(g)           -36.87    -40.02   -3.15  H2
+  H2(g)           -10.31    -13.46   -3.15  H2
   H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
   H2O(g)           -1.51     -0.00    1.51  H2O
-  O2(g)            -9.45    -12.34   -2.89  O2
-  O[18O](g)       -12.15    -15.04   -2.89  O[18O]
+  O2(g)           -62.57    -65.46   -2.89  O2
+  O[18O](g)       -65.27    -68.16   -2.89  O[18O]
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -50602,23 +50612,24 @@ Calcite                                     4.21e-02
 
      R(18O)              	 1.99521e-03	        -4.9839  permil    
      R(13C)              	 1.11477e-02	        -2.9035  permil    
-     R(14C)              	 8.48905e-14	         7.2193  pmc       
+     R(14C)              	 8.48904e-14	         7.2193  pmc       
      R(18O) H2O(l)       	 1.99520e-03	        -4.9854  permil    
      R(18O) OH-          	 1.92124e-03	        -41.873  permil    
      R(18O) H3O+         	 2.04134e-03	         18.023  permil    
-     R(18O) O2(aq)       	 1.99520e-03	        -4.9854  permil    
      R(13C) CO2(aq)      	 1.10680e-02	        -10.039  permil    
-     R(14C) CO2(aq)      	 8.36789e-14	         7.1162  pmc       
+     R(14C) CO2(aq)      	 8.36788e-14	         7.1162  pmc       
      R(18O) CO2(aq)      	 2.07917e-03	         36.889  permil    
      R(18O) HCO3-        	 1.99520e-03	        -4.9854  permil    
      R(13C) HCO3-        	 1.11642e-02	        -1.4267  permil    
-     R(14C) HCO3-        	 8.51412e-14	         7.2406  pmc       
+     R(14C) HCO3-        	 8.51411e-14	         7.2406  pmc       
      R(18O) CO3-2        	 1.99520e-03	        -4.9854  permil    
      R(13C) CO3-2        	 1.11482e-02	        -2.8598  permil    
-     R(14C) CO3-2        	 8.48970e-14	         7.2198  pmc       
+     R(14C) CO3-2        	 8.48969e-14	         7.2198  pmc       
+     R(13C) CH4(aq)      	 1.10680e-02	        -10.039  permil    
+     R(14C) CH4(aq)      	 8.36788e-14	         7.1162  pmc       
      R(18O) Calcite      	 2.05265e-03	         23.661  permil    
      R(13C) Calcite      	 1.11864e-02	         0.5511  permil    
-     R(14C) Calcite      	 8.54788e-14	         7.2693  pmc       
+     R(14C) Calcite      	 8.54787e-14	         7.2693  pmc       
 
 --------------------------------Isotope Alphas---------------------------------
 
@@ -50628,14 +50639,15 @@ Calcite                                     4.21e-02
 
 Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
 Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
-Alpha 18O O2(aq)/H2O(l)                           1   -2.2689e-09             0
 Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1   -2.4425e-12             0
+Alpha 18O HCO3-/H2O(l)                            1   -3.4417e-12             0
 Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
 Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1   -1.6604e-09             0
+Alpha 18O CO3-2/H2O(l)                            1   -1.7483e-09             0
 Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
 Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
+Alpha 13C CH4(aq)/CO2(aq)                         1    9.3259e-12             0
+Alpha 14C CH4(aq)/CO2(aq)                         1   -2.6645e-12             0
 Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
 Alpha 13C Calcite/CO2(aq)                    1.0107        10.641        10.641
 Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
@@ -50653,14 +50665,14 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.989      Charge balance
-                                       pe  =  11.446      Adjusted to redox equilibrium
+                                       pe  =  -1.948      Adjusted to redox equilibrium
                         Activity of water  =   0.998
                  Ionic strength (mol/kgw)  =   7.138e-03
                        Mass of water (kg)  =   9.971e-01
                  Total alkalinity (eq/kg)  =   4.902e-03
                        Total CO2 (mol/kg)  =   5.840e-03
                          Temperature (°C)  =  25.00
-                  Electrical balance (eq)  =   3.125e-13
+                  Electrical balance (eq)  =   3.398e-13
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
                                Iterations  =   2
                                   Total H  = 1.110126e+02
@@ -50674,8 +50686,8 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
    H3O+            1.111e-07   1.027e-07    -6.954    -6.989    -0.034      0.00
    OH-             1.063e-07   9.713e-08    -6.973    -7.013    -0.039     (0)  
    H2O             5.556e+01   9.980e-01     1.745    -0.001     0.000     18.07
-C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -126.076  -126.075     0.001     (0)  
+C(-4)         1.181e-19
+   CH4             1.181e-19   1.183e-19   -18.928   -18.927     0.001     (0)  
 C(4)          5.840e-03
    HCO3-           4.703e-03   4.303e-03    -2.328    -2.366    -0.039     (0)  
    CO2             9.958e-04   9.974e-04    -3.002    -3.001     0.001     (0)  
@@ -50704,13 +50716,13 @@ Ca            2.451e-03
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    Ca[13C]O3       6.088e-08   6.098e-08    -7.216    -7.215     0.001     (0)  
    CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-H(0)          0.000e+00
-   H2              0.000e+00   0.000e+00   -40.017   -40.017     0.001     (0)  
-O(0)          8.982e-13
-   O2              4.473e-13   4.480e-13   -12.349   -12.349     0.001     (0)  
-   O[18O]          1.785e-15   1.788e-15   -14.748   -14.748     0.001     (0)  
-[13C](-4)     0.000e+00
-   [13C]H4         0.000e+00   0.000e+00  -128.032  -128.031     0.001     (0)  
+H(0)          1.177e-13
+   H2              5.886e-14   5.895e-14   -13.230   -13.229     0.001     (0)  
+O(0)          0.000e+00
+   O2              0.000e+00   0.000e+00   -65.923   -65.923     0.001     (0)  
+   O[18O]          0.000e+00   0.000e+00   -68.322   -68.322     0.001     (0)  
+[13C](-4)     1.307e-21
+   [13C]H4         1.307e-21   1.309e-21   -20.884   -20.883     0.001     (0)  
 [13C](4)      6.510e-05
    H[13C]O3-       5.251e-05   4.804e-05    -4.280    -4.318    -0.039     (0)  
    [13C]O2         1.102e-05   1.104e-05    -4.958    -4.957     0.001     (0)  
@@ -50729,8 +50741,8 @@ O(0)          8.982e-13
    H[13C][18O]2O-   2.090e-10   1.912e-10    -9.680    -9.718    -0.039     (0)  
    H[13C]O[18O]2-   2.090e-10   1.912e-10    -9.680    -9.718    -0.039     (0)  
    [13C]O2[18O]-2   1.869e-10   1.309e-10    -9.728    -9.883    -0.155     (0)  
-[14C](-4)     0.000e+00
-   [14C]H4         0.000e+00   0.000e+00  -139.153  -139.153     0.001     (0)  
+[14C](-4)     9.882e-33
+   [14C]H4         9.882e-33   9.898e-33   -32.005   -32.004     0.001     (0)  
 [14C](4)      4.957e-16
    H[14C]O3-       4.005e-16   3.664e-16   -15.397   -15.436    -0.039     (0)  
    [14C]O2         8.333e-17   8.346e-17   -16.079   -16.078     0.001     (0)  
@@ -50758,23 +50770,23 @@ O(0)          8.982e-13
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-[18O](0)      1.788e-15
-   O[18O]          1.785e-15   1.788e-15   -14.748   -14.748     0.001     (0)  
-   [18O]2          1.781e-18   1.784e-18   -17.749   -17.749     0.001     (0)  
+[18O](0)      0.000e+00
+   O[18O]          0.000e+00   0.000e+00   -68.322   -68.322     0.001     (0)  
+   [18O]2          0.000e+00   0.000e+00   -71.324   -71.323     0.001     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
   [13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
-  [13C]H4(g)     -125.17   -128.03   -2.86  [13C]H4
+  [13C]H4(g)      -18.02    -20.88   -2.86  [13C]H4
   [13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
   [13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
   [14C][18O]2(g)  -19.97    -21.48   -1.50  [14C][18O]2
-  [14C]H4(g)     -136.29   -139.15   -2.86  [14C]H4
+  [14C]H4(g)      -29.14    -32.00   -2.86  [14C]H4
   [14C]O2(g)      -14.61    -16.08   -1.47  [14C]O2
   [14C]O[18O](g)  -16.99    -18.78   -1.79  [14C]O[18O]
-  [18O]2(g)       -15.46    -17.75   -2.29  [18O]2
+  [18O]2(g)       -69.03    -71.32   -2.29  [18O]2
   C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
   Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
   Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
@@ -50788,14 +50800,14 @@ O(0)          8.982e-13
   CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
   CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
   Calcite          -0.01     -8.49   -8.48  CaCO3
-  CH4(g)         -123.22   -126.08   -2.86  CH4
+  CH4(g)          -16.07    -18.93   -2.86  CH4
   CO2(g)           -1.53     -3.00   -1.47  CO2
   CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-  H2(g)           -36.87    -40.02   -3.15  H2
+  H2(g)           -10.08    -13.23   -3.15  H2
   H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
   H2O(g)           -1.51     -0.00    1.51  H2O
-  O2(g)            -9.46    -12.35   -2.89  O2
-  O[18O](g)       -12.16    -15.05   -2.89  O[18O]
+  O2(g)           -63.03    -65.92   -2.89  O2
+  O[18O](g)       -65.73    -68.62   -2.89  O[18O]
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -50859,20 +50871,21 @@ Calcite                                     4.26e-02
 
      R(18O)              	 1.99521e-03	        -4.9838  permil    
      R(13C)              	 1.11479e-02	        -2.8878  permil    
-     R(14C)              	 8.40136e-14	         7.1447  pmc       
+     R(14C)              	 8.40135e-14	         7.1447  pmc       
      R(18O) H2O(l)       	 1.99520e-03	        -4.9853  permil    
      R(18O) OH-          	 1.92124e-03	        -41.873  permil    
      R(18O) H3O+         	 2.04134e-03	         18.023  permil    
-     R(18O) O2(aq)       	 1.99520e-03	        -4.9853  permil    
      R(13C) CO2(aq)      	 1.10681e-02	        -10.024  permil    
-     R(14C) CO2(aq)      	 8.28145e-14	         7.0427  pmc       
+     R(14C) CO2(aq)      	 8.28144e-14	         7.0427  pmc       
      R(18O) CO2(aq)      	 2.07917e-03	         36.889  permil    
      R(18O) HCO3-        	 1.99520e-03	        -4.9853  permil    
      R(13C) HCO3-        	 1.11644e-02	        -1.4111  permil    
-     R(14C) HCO3-        	 8.42617e-14	         7.1658  pmc       
+     R(14C) HCO3-        	 8.42616e-14	         7.1658  pmc       
      R(18O) CO3-2        	 1.99520e-03	        -4.9853  permil    
      R(13C) CO3-2        	 1.11484e-02	        -2.8441  permil    
-     R(14C) CO3-2        	 8.40201e-14	         7.1452  pmc       
+     R(14C) CO3-2        	 8.40200e-14	         7.1452  pmc       
+     R(13C) CH4(aq)      	 1.10681e-02	        -10.024  permil    
+     R(14C) CH4(aq)      	 8.28144e-14	         7.0427  pmc       
      R(18O) Calcite      	 2.05265e-03	         23.661  permil    
      R(13C) Calcite      	 1.11865e-02	         0.5668  permil    
      R(14C) Calcite      	 8.45958e-14	         7.1942  pmc       
@@ -50885,14 +50898,15 @@ Calcite                                     4.26e-02
 
 Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
 Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
-Alpha 18O O2(aq)/H2O(l)                           1   -2.2684e-09             0
 Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1   -2.2204e-12             0
+Alpha 18O HCO3-/H2O(l)                            1   -7.4385e-12             0
 Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
 Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1     -1.61e-09             0
+Alpha 18O CO3-2/H2O(l)                            1   -1.5613e-09             0
 Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
 Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
+Alpha 13C CH4(aq)/CO2(aq)                         1   -4.4409e-12             0
+Alpha 14C CH4(aq)/CO2(aq)                         1    4.2188e-12             0
 Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
 Alpha 13C Calcite/CO2(aq)                    1.0107        10.641        10.641
 Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
@@ -50910,14 +50924,14 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.989      Charge balance
-                                       pe  =  11.449      Adjusted to redox equilibrium
+                                       pe  =  -1.844      Adjusted to redox equilibrium
                         Activity of water  =   0.998
                  Ionic strength (mol/kgw)  =   7.138e-03
                        Mass of water (kg)  =   9.971e-01
                  Total alkalinity (eq/kg)  =   4.902e-03
                        Total CO2 (mol/kg)  =   5.840e-03
                          Temperature (°C)  =  25.00
-                  Electrical balance (eq)  =   3.125e-13
+                  Electrical balance (eq)  =   3.398e-13
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
                                Iterations  =   2
                                   Total H  = 1.110126e+02
@@ -50931,8 +50945,8 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
    H3O+            1.111e-07   1.027e-07    -6.954    -6.989    -0.034      0.00
    OH-             1.063e-07   9.713e-08    -6.973    -7.013    -0.039     (0)  
    H2O             5.556e+01   9.980e-01     1.745    -0.001     0.000     18.07
-C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -126.103  -126.103     0.001     (0)  
+C(-4)         1.744e-20
+   CH4             1.744e-20   1.747e-20   -19.759   -19.758     0.001     (0)  
 C(4)          5.840e-03
    HCO3-           4.703e-03   4.303e-03    -2.328    -2.366    -0.039     (0)  
    CO2             9.958e-04   9.974e-04    -3.002    -3.001     0.001     (0)  
@@ -50961,13 +50975,13 @@ Ca            2.451e-03
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    Ca[13C]O3       6.088e-08   6.098e-08    -7.216    -7.215     0.001     (0)  
    CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-H(0)          0.000e+00
-   H2              0.000e+00   0.000e+00   -40.024   -40.023     0.001     (0)  
-O(0)          9.269e-13
-   O2              4.616e-13   4.624e-13   -12.336   -12.335     0.001     (0)  
-   O[18O]          1.842e-15   1.845e-15   -14.735   -14.734     0.001     (0)  
-[13C](-4)     0.000e+00
-   [13C]H4         0.000e+00   0.000e+00  -128.059  -128.059     0.001     (0)  
+H(0)          7.297e-14
+   H2              3.648e-14   3.654e-14   -13.438   -13.437     0.001     (0)  
+O(0)          0.000e+00
+   O2              0.000e+00   0.000e+00   -65.508   -65.507     0.001     (0)  
+   O[18O]          0.000e+00   0.000e+00   -67.907   -67.906     0.001     (0)  
+[13C](-4)     1.930e-22
+   [13C]H4         1.930e-22   1.933e-22   -21.714   -21.714     0.001     (0)  
 [13C](4)      6.510e-05
    H[13C]O3-       5.251e-05   4.804e-05    -4.280    -4.318    -0.039     (0)  
    [13C]O2         1.102e-05   1.104e-05    -4.958    -4.957     0.001     (0)  
@@ -50986,8 +51000,8 @@ O(0)          9.269e-13
    H[13C][18O]2O-   2.090e-10   1.912e-10    -9.680    -9.718    -0.039     (0)  
    H[13C]O[18O]2-   2.090e-10   1.912e-10    -9.680    -9.718    -0.039     (0)  
    [13C]O2[18O]-2   1.869e-10   1.309e-10    -9.728    -9.883    -0.155     (0)  
-[14C](-4)     0.000e+00
-   [14C]H4         0.000e+00   0.000e+00  -139.185  -139.185     0.001     (0)  
+[14C](-4)     1.444e-33
+   [14C]H4         1.444e-33   1.446e-33   -32.840   -32.840     0.001     (0)  
 [14C](4)      4.906e-16
    H[14C]O3-       3.963e-16   3.626e-16   -15.402   -15.441    -0.039     (0)  
    [14C]O2         8.247e-17   8.260e-17   -16.084   -16.083     0.001     (0)  
@@ -51015,23 +51029,23 @@ O(0)          9.269e-13
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-[18O](0)      1.846e-15
-   O[18O]          1.842e-15   1.845e-15   -14.735   -14.734     0.001     (0)  
-   [18O]2          1.838e-18   1.841e-18   -17.736   -17.735     0.001     (0)  
+[18O](0)      0.000e+00
+   O[18O]          0.000e+00   0.000e+00   -67.907   -67.906     0.001     (0)  
+   [18O]2          0.000e+00   0.000e+00   -70.908   -70.907     0.001     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
   [13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
-  [13C]H4(g)     -125.20   -128.06   -2.86  [13C]H4
+  [13C]H4(g)      -18.85    -21.71   -2.86  [13C]H4
   [13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
   [13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
   [14C][18O]2(g)  -19.98    -21.48   -1.50  [14C][18O]2
-  [14C]H4(g)     -136.32   -139.18   -2.86  [14C]H4
+  [14C]H4(g)      -29.98    -32.84   -2.86  [14C]H4
   [14C]O2(g)      -14.61    -16.08   -1.47  [14C]O2
   [14C]O[18O](g)  -17.00    -18.78   -1.79  [14C]O[18O]
-  [18O]2(g)       -15.44    -17.74   -2.29  [18O]2
+  [18O]2(g)       -68.62    -70.91   -2.29  [18O]2
   C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
   Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
   Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
@@ -51045,14 +51059,14 @@ O(0)          9.269e-13
   CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
   CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
   Calcite          -0.01     -8.49   -8.48  CaCO3
-  CH4(g)         -123.24   -126.10   -2.86  CH4
+  CH4(g)          -16.90    -19.76   -2.86  CH4
   CO2(g)           -1.53     -3.00   -1.47  CO2
   CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-  H2(g)           -36.87    -40.02   -3.15  H2
+  H2(g)           -10.29    -13.44   -3.15  H2
   H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
   H2O(g)           -1.51     -0.00    1.51  H2O
-  O2(g)            -9.44    -12.33   -2.89  O2
-  O[18O](g)       -12.14    -15.04   -2.89  O[18O]
+  O2(g)           -62.62    -65.51   -2.89  O2
+  O[18O](g)       -65.32    -68.21   -2.89  O[18O]
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -51116,20 +51130,21 @@ Calcite                                     4.31e-02
 
      R(18O)              	 1.99521e-03	        -4.9836  permil    
      R(13C)              	 1.11481e-02	        -2.8725  permil    
-     R(14C)              	 8.31546e-14	         7.0716  pmc       
+     R(14C)              	 8.31545e-14	         7.0716  pmc       
      R(18O) H2O(l)       	 1.99520e-03	        -4.9851  permil    
      R(18O) OH-          	 1.92124e-03	        -41.873  permil    
      R(18O) H3O+         	 2.04134e-03	         18.023  permil    
-     R(18O) O2(aq)       	 1.99520e-03	        -4.9851  permil    
      R(13C) CO2(aq)      	 1.10683e-02	        -10.009  permil    
-     R(14C) CO2(aq)      	 8.19678e-14	         6.9707  pmc       
+     R(14C) CO2(aq)      	 8.19677e-14	         6.9707  pmc       
      R(18O) CO2(aq)      	 2.07917e-03	         36.889  permil    
      R(18O) HCO3-        	 1.99520e-03	        -4.9851  permil    
      R(13C) HCO3-        	 1.11646e-02	        -1.3957  permil    
      R(14C) HCO3-        	 8.34002e-14	         7.0925  pmc       
      R(18O) CO3-2        	 1.99520e-03	        -4.9851  permil    
      R(13C) CO3-2        	 1.11486e-02	        -2.8288  permil    
-     R(14C) CO3-2        	 8.31610e-14	         7.0722  pmc       
+     R(14C) CO3-2        	 8.31609e-14	         7.0722  pmc       
+     R(13C) CH4(aq)      	 1.10683e-02	        -10.009  permil    
+     R(14C) CH4(aq)      	 8.19677e-14	         6.9707  pmc       
      R(18O) Calcite      	 2.05265e-03	         23.661  permil    
      R(13C) Calcite      	 1.11867e-02	        0.58218  permil    
      R(14C) Calcite      	 8.37309e-14	         7.1207  pmc       
@@ -51142,14 +51157,15 @@ Calcite                                     4.31e-02
 
 Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
 Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
-Alpha 18O O2(aq)/H2O(l)                           1   -2.2721e-09             0
 Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1   -2.2204e-12             0
+Alpha 18O HCO3-/H2O(l)                            1   -3.8858e-12             0
 Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
 Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1   -1.6482e-09             0
+Alpha 18O CO3-2/H2O(l)                            1   -1.6693e-09             0
 Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
 Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
+Alpha 13C CH4(aq)/CO2(aq)                         1    1.4433e-11             0
+Alpha 14C CH4(aq)/CO2(aq)                         1    8.2157e-12             0
 Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
 Alpha 13C Calcite/CO2(aq)                    1.0107        10.641        10.641
 Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
@@ -51167,14 +51183,14 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.989      Charge balance
-                                       pe  =  11.454      Adjusted to redox equilibrium
+                                       pe  =  -1.183      Adjusted to redox equilibrium
                         Activity of water  =   0.998
                  Ionic strength (mol/kgw)  =   7.138e-03
                        Mass of water (kg)  =   9.971e-01
                  Total alkalinity (eq/kg)  =   4.902e-03
                        Total CO2 (mol/kg)  =   5.840e-03
                          Temperature (°C)  =  25.00
-                  Electrical balance (eq)  =   3.125e-13
+                  Electrical balance (eq)  =   3.398e-13
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
                                Iterations  =   2
                                   Total H  = 1.110126e+02
@@ -51188,8 +51204,8 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
    H3O+            1.111e-07   1.027e-07    -6.954    -6.989    -0.034      0.00
    OH-             1.063e-07   9.713e-08    -6.973    -7.013    -0.039     (0)  
    H2O             5.556e+01   9.980e-01     1.745    -0.001     0.000     18.07
-C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -126.144  -126.144     0.001     (0)  
+C(-4)         8.914e-26
+   CH4             8.914e-26   8.929e-26   -25.050   -25.049     0.001     (0)  
 C(4)          5.840e-03
    HCO3-           4.703e-03   4.303e-03    -2.328    -2.366    -0.039     (0)  
    CO2             9.958e-04   9.974e-04    -3.002    -3.001     0.001     (0)  
@@ -51218,13 +51234,13 @@ Ca            2.451e-03
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    Ca[13C]O3       6.088e-08   6.098e-08    -7.216    -7.215     0.001     (0)  
    CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-H(0)          0.000e+00
-   H2              0.000e+00   0.000e+00   -40.034   -40.034     0.001     (0)  
-O(0)          9.718e-13
-   O2              4.840e-13   4.848e-13   -12.315   -12.314     0.001     (0)  
-   O[18O]          1.931e-15   1.934e-15   -14.714   -14.713     0.001     (0)  
-[13C](-4)     0.000e+00
-   [13C]H4         0.000e+00   0.000e+00  -128.100  -128.100     0.001     (0)  
+H(0)          3.470e-15
+   H2              1.735e-15   1.738e-15   -14.761   -14.760     0.001     (0)  
+O(0)          0.000e+00
+   O2              0.000e+00   0.000e+00   -62.862   -62.862     0.001     (0)  
+   O[18O]          0.000e+00   0.000e+00   -65.261   -65.261     0.001     (0)  
+[13C](-4)     9.866e-28
+   [13C]H4         9.866e-28   9.883e-28   -27.006   -27.005     0.001     (0)  
 [13C](4)      6.510e-05
    H[13C]O3-       5.251e-05   4.804e-05    -4.280    -4.318    -0.039     (0)  
    [13C]O2         1.102e-05   1.104e-05    -4.958    -4.957     0.001     (0)  
@@ -51243,8 +51259,8 @@ O(0)          9.718e-13
    H[13C][18O]2O-   2.090e-10   1.912e-10    -9.680    -9.718    -0.039     (0)  
    H[13C]O[18O]2-   2.090e-10   1.912e-10    -9.680    -9.718    -0.039     (0)  
    [13C]O2[18O]-2   1.869e-10   1.309e-10    -9.728    -9.883    -0.155     (0)  
-[14C](-4)     0.000e+00
-   [14C]H4         0.000e+00   0.000e+00  -139.231  -139.230     0.001     (0)  
+[14C](-4)     7.307e-39
+   [14C]H4         7.307e-39   7.319e-39   -38.136   -38.136     0.001     (0)  
 [14C](4)      4.856e-16
    H[14C]O3-       3.923e-16   3.589e-16   -15.406   -15.445    -0.039     (0)  
    [14C]O2         8.162e-17   8.176e-17   -16.088   -16.087     0.001     (0)  
@@ -51272,23 +51288,23 @@ O(0)          9.718e-13
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-[18O](0)      1.935e-15
-   O[18O]          1.931e-15   1.934e-15   -14.714   -14.713     0.001     (0)  
-   [18O]2          1.927e-18   1.930e-18   -17.715   -17.714     0.001     (0)  
+[18O](0)      0.000e+00
+   O[18O]          0.000e+00   0.000e+00   -65.261   -65.261     0.001     (0)  
+   [18O]2          0.000e+00   0.000e+00   -68.262   -68.262     0.001     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
   [13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
-  [13C]H4(g)     -125.24   -128.10   -2.86  [13C]H4
+  [13C]H4(g)      -24.15    -27.01   -2.86  [13C]H4
   [13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
   [13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
   [14C][18O]2(g)  -19.98    -21.49   -1.50  [14C][18O]2
-  [14C]H4(g)     -136.37   -139.23   -2.86  [14C]H4
+  [14C]H4(g)      -35.28    -38.14   -2.86  [14C]H4
   [14C]O2(g)      -14.62    -16.09   -1.47  [14C]O2
   [14C]O[18O](g)  -17.00    -18.79   -1.79  [14C]O[18O]
-  [18O]2(g)       -15.42    -17.71   -2.29  [18O]2
+  [18O]2(g)       -65.97    -68.26   -2.29  [18O]2
   C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
   Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
   Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
@@ -51302,14 +51318,14 @@ O(0)          9.718e-13
   CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
   CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
   Calcite          -0.01     -8.49   -8.48  CaCO3
-  CH4(g)         -123.28   -126.14   -2.86  CH4
+  CH4(g)          -22.19    -25.05   -2.86  CH4
   CO2(g)           -1.53     -3.00   -1.47  CO2
   CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-  H2(g)           -36.88    -40.03   -3.15  H2
+  H2(g)           -11.61    -14.76   -3.15  H2
   H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
   H2O(g)           -1.51     -0.00    1.51  H2O
-  O2(g)            -9.42    -12.31   -2.89  O2
-  O[18O](g)       -12.12    -15.01   -2.89  O[18O]
+  O2(g)           -59.97    -62.86   -2.89  O2
+  O[18O](g)       -62.67    -65.56   -2.89  O[18O]
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -51365,7 +51381,7 @@ Calcite                                     4.36e-02
                            Ca[14C]O3(s)     3.55e-15     4.87e-18     8.15e-14
                       Ca[14C]O2[18O](s)     2.18e-17     3.00e-20     5.02e-16
                       Ca[14C]O[18O]2(s)     4.49e-20     6.16e-23     1.03e-18
-                       Ca[14C][18O]3(s)     3.07e-23     4.21e-26     7.05e-22
+                       Ca[14C][18O]3(s)     3.07e-23     4.22e-26     7.05e-22
 
 --------------------------------Isotope Ratios---------------------------------
 
@@ -51377,16 +51393,17 @@ Calcite                                     4.36e-02
      R(18O) H2O(l)       	 1.99520e-03	         -4.985  permil    
      R(18O) OH-          	 1.92124e-03	        -41.873  permil    
      R(18O) H3O+         	 2.04134e-03	         18.023  permil    
-     R(18O) O2(aq)       	 1.99520e-03	         -4.985  permil    
      R(13C) CO2(aq)      	 1.10685e-02	        -9.9936  permil    
      R(14C) CO2(aq)      	 8.11382e-14	         6.9002  pmc       
      R(18O) CO2(aq)      	 2.07917e-03	         36.889  permil    
      R(18O) HCO3-        	 1.99520e-03	         -4.985  permil    
      R(13C) HCO3-        	 1.11648e-02	        -1.3807  permil    
-     R(14C) HCO3-        	 8.25562e-14	         7.0208  pmc       
+     R(14C) HCO3-        	 8.25561e-14	         7.0208  pmc       
      R(18O) CO3-2        	 1.99520e-03	         -4.985  permil    
      R(13C) CO3-2        	 1.11487e-02	        -2.8138  permil    
      R(14C) CO3-2        	 8.23194e-14	         7.0006  pmc       
+     R(13C) CH4(aq)      	 1.10685e-02	        -9.9936  permil    
+     R(14C) CH4(aq)      	 8.11382e-14	         6.9002  pmc       
      R(18O) Calcite      	 2.05265e-03	         23.662  permil    
      R(13C) Calcite      	 1.11869e-02	        0.59725  permil    
      R(14C) Calcite      	 8.28835e-14	         7.0486  pmc       
@@ -51399,14 +51416,15 @@ Calcite                                     4.36e-02
 
 Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
 Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
-Alpha 18O O2(aq)/H2O(l)                           1   -2.2206e-09             0
 Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1   -2.7756e-12             0
+Alpha 18O HCO3-/H2O(l)                            1   -4.3299e-12             0
 Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
 Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1   -1.6365e-09             0
+Alpha 18O CO3-2/H2O(l)                            1   -1.6122e-09             0
 Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
 Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
+Alpha 13C CH4(aq)/CO2(aq)                         1    8.8818e-13             0
+Alpha 14C CH4(aq)/CO2(aq)                         1   -3.1086e-12             0
 Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
 Alpha 13C Calcite/CO2(aq)                    1.0107        10.641        10.641
 Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
@@ -51424,14 +51442,14 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.989      Charge balance
-                                       pe  =  11.454      Adjusted to redox equilibrium
+                                       pe  =  -1.715      Adjusted to redox equilibrium
                         Activity of water  =   0.998
                  Ionic strength (mol/kgw)  =   7.138e-03
                        Mass of water (kg)  =   9.971e-01
                  Total alkalinity (eq/kg)  =   4.902e-03
                        Total CO2 (mol/kg)  =   5.840e-03
                          Temperature (°C)  =  25.00
-                  Electrical balance (eq)  =   3.125e-13
+                  Electrical balance (eq)  =   3.392e-13
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
                                Iterations  =   2
                                   Total H  = 1.110126e+02
@@ -51445,8 +51463,8 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
    H3O+            1.111e-07   1.027e-07    -6.954    -6.989    -0.034      0.00
    OH-             1.063e-07   9.713e-08    -6.973    -7.013    -0.039     (0)  
    H2O             5.556e+01   9.980e-01     1.745    -0.001     0.000     18.07
-C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -126.147  -126.146     0.001     (0)  
+C(-4)         1.619e-21
+   CH4             1.619e-21   1.621e-21   -20.791   -20.790     0.001     (0)  
 C(4)          5.840e-03
    HCO3-           4.703e-03   4.303e-03    -2.328    -2.366    -0.039     (0)  
    CO2             9.958e-04   9.974e-04    -3.002    -3.001     0.001     (0)  
@@ -51475,13 +51493,13 @@ Ca            2.451e-03
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    Ca[13C]O3       6.088e-08   6.098e-08    -7.216    -7.215     0.001     (0)  
    CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-H(0)          0.000e+00
-   H2              0.000e+00   0.000e+00   -40.035   -40.034     0.001     (0)  
-O(0)          9.745e-13
-   O2              4.853e-13   4.861e-13   -12.314   -12.313     0.001     (0)  
-   O[18O]          1.937e-15   1.940e-15   -14.713   -14.712     0.001     (0)  
-[13C](-4)     0.000e+00
-   [13C]H4         0.000e+00   0.000e+00  -128.103  -128.102     0.001     (0)  
+H(0)          4.028e-14
+   H2              2.014e-14   2.017e-14   -13.696   -13.695     0.001     (0)  
+O(0)          0.000e+00
+   O2              0.000e+00   0.000e+00   -64.992   -64.991     0.001     (0)  
+   O[18O]          0.000e+00   0.000e+00   -67.391   -67.390     0.001     (0)  
+[13C](-4)     1.792e-23
+   [13C]H4         1.792e-23   1.795e-23   -22.747   -22.746     0.001     (0)  
 [13C](4)      6.510e-05
    H[13C]O3-       5.251e-05   4.804e-05    -4.280    -4.318    -0.039     (0)  
    [13C]O2         1.102e-05   1.104e-05    -4.958    -4.957     0.001     (0)  
@@ -51500,8 +51518,8 @@ O(0)          9.745e-13
    H[13C][18O]2O-   2.090e-10   1.913e-10    -9.680    -9.718    -0.039     (0)  
    H[13C]O[18O]2-   2.090e-10   1.913e-10    -9.680    -9.718    -0.039     (0)  
    [13C]O2[18O]-2   1.869e-10   1.310e-10    -9.728    -9.883    -0.155     (0)  
-[14C](-4)     0.000e+00
-   [14C]H4         0.000e+00   0.000e+00  -139.238  -139.237     0.001     (0)  
+[14C](-4)     1.313e-34
+   [14C]H4         1.313e-34   1.316e-34   -33.882   -33.881     0.001     (0)  
 [14C](4)      4.807e-16
    H[14C]O3-       3.883e-16   3.552e-16   -15.411   -15.449    -0.039     (0)  
    [14C]O2         8.080e-17   8.093e-17   -16.093   -16.092     0.001     (0)  
@@ -51529,23 +51547,23 @@ O(0)          9.745e-13
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-[18O](0)      1.940e-15
-   O[18O]          1.937e-15   1.940e-15   -14.713   -14.712     0.001     (0)  
-   [18O]2          1.932e-18   1.935e-18   -17.714   -17.713     0.001     (0)  
+[18O](0)      0.000e+00
+   O[18O]          0.000e+00   0.000e+00   -67.391   -67.390     0.001     (0)  
+   [18O]2          0.000e+00   0.000e+00   -70.392   -70.391     0.001     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
   [13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
-  [13C]H4(g)     -125.24   -128.10   -2.86  [13C]H4
+  [13C]H4(g)      -19.89    -22.75   -2.86  [13C]H4
   [13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
   [13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
   [14C][18O]2(g)  -19.99    -21.49   -1.50  [14C][18O]2
-  [14C]H4(g)     -136.38   -139.24   -2.86  [14C]H4
+  [14C]H4(g)      -31.02    -33.88   -2.86  [14C]H4
   [14C]O2(g)      -14.62    -16.09   -1.47  [14C]O2
   [14C]O[18O](g)  -17.00    -18.79   -1.79  [14C]O[18O]
-  [18O]2(g)       -15.42    -17.71   -2.29  [18O]2
+  [18O]2(g)       -68.10    -70.39   -2.29  [18O]2
   C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
   Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
   Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
@@ -51559,14 +51577,14 @@ O(0)          9.745e-13
   CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
   CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
   Calcite          -0.01     -8.49   -8.48  CaCO3
-  CH4(g)         -123.29   -126.15   -2.86  CH4
+  CH4(g)          -17.93    -20.79   -2.86  CH4
   CO2(g)           -1.53     -3.00   -1.47  CO2
   CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-  H2(g)           -36.88    -40.03   -3.15  H2
+  H2(g)           -10.55    -13.70   -3.15  H2
   H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
   H2O(g)           -1.51     -0.00    1.51  H2O
-  O2(g)            -9.42    -12.31   -2.89  O2
-  O[18O](g)       -12.12    -15.01   -2.89  O[18O]
+  O2(g)           -62.10    -64.99   -2.89  O2
+  O[18O](g)       -64.80    -67.69   -2.89  O[18O]
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -51634,7 +51652,6 @@ Calcite                                     4.41e-02
      R(18O) H2O(l)       	 1.99520e-03	        -4.9849  permil    
      R(18O) OH-          	 1.92124e-03	        -41.872  permil    
      R(18O) H3O+         	 2.04134e-03	         18.023  permil    
-     R(18O) O2(aq)       	 1.99520e-03	        -4.9849  permil    
      R(13C) CO2(aq)      	 1.10686e-02	         -9.979  permil    
      R(14C) CO2(aq)      	 8.03253e-14	          6.831  pmc       
      R(18O) CO2(aq)      	 2.07917e-03	         36.889  permil    
@@ -51644,6 +51661,8 @@ Calcite                                     4.41e-02
      R(18O) CO3-2        	 1.99520e-03	        -4.9849  permil    
      R(13C) CO3-2        	 1.11489e-02	        -2.7991  permil    
      R(14C) CO3-2        	 8.14946e-14	         6.9305  pmc       
+     R(13C) CH4(aq)      	 1.10686e-02	         -9.979  permil    
+     R(14C) CH4(aq)      	 8.03253e-14	          6.831  pmc       
      R(18O) Calcite      	 2.05265e-03	         23.662  permil    
      R(13C) Calcite      	 1.11870e-02	        0.61202  permil    
      R(14C) Calcite      	 8.20531e-14	          6.978  pmc       
@@ -51656,14 +51675,15 @@ Calcite                                     4.41e-02
 
 Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
 Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
-Alpha 18O O2(aq)/H2O(l)                           1   -2.2405e-09             0
 Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1   -6.5503e-12             0
+Alpha 18O HCO3-/H2O(l)                            1   -1.9984e-12             0
 Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
 Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1    -1.771e-09             0
+Alpha 18O CO3-2/H2O(l)                            1   -1.6076e-09             0
 Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
 Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
+Alpha 13C CH4(aq)/CO2(aq)                         1    1.1102e-12             0
+Alpha 14C CH4(aq)/CO2(aq)                         1    7.1054e-12             0
 Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
 Alpha 13C Calcite/CO2(aq)                    1.0107        10.641        10.641
 Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
@@ -51681,14 +51701,14 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.989      Charge balance
-                                       pe  =  11.454      Adjusted to redox equilibrium
+                                       pe  =  -1.756      Adjusted to redox equilibrium
                         Activity of water  =   0.998
                  Ionic strength (mol/kgw)  =   7.138e-03
                        Mass of water (kg)  =   9.971e-01
                  Total alkalinity (eq/kg)  =   4.902e-03
                        Total CO2 (mol/kg)  =   5.840e-03
                          Temperature (°C)  =  25.00
-                  Electrical balance (eq)  =   3.125e-13
+                  Electrical balance (eq)  =   3.392e-13
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
                                Iterations  =   2
                                   Total H  = 1.110126e+02
@@ -51702,8 +51722,8 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
    H3O+            1.111e-07   1.027e-07    -6.954    -6.989    -0.034      0.00
    OH-             1.063e-07   9.713e-08    -6.973    -7.013    -0.039     (0)  
    H2O             5.556e+01   9.980e-01     1.745    -0.001     0.000     18.07
-C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -126.143  -126.142     0.001     (0)  
+C(-4)         3.430e-21
+   CH4             3.430e-21   3.436e-21   -20.465   -20.464     0.001     (0)  
 C(4)          5.840e-03
    HCO3-           4.703e-03   4.303e-03    -2.328    -2.366    -0.039     (0)  
    CO2             9.958e-04   9.974e-04    -3.002    -3.001     0.001     (0)  
@@ -51732,13 +51752,13 @@ Ca            2.451e-03
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    Ca[13C]O3       6.088e-08   6.098e-08    -7.216    -7.215     0.001     (0)  
    CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-H(0)          0.000e+00
-   H2              0.000e+00   0.000e+00   -40.034   -40.033     0.001     (0)  
-O(0)          9.700e-13
-   O2              4.831e-13   4.839e-13   -12.316   -12.315     0.001     (0)  
-   O[18O]          1.928e-15   1.931e-15   -14.715   -14.714     0.001     (0)  
-[13C](-4)     0.000e+00
-   [13C]H4         0.000e+00   0.000e+00  -128.099  -128.098     0.001     (0)  
+H(0)          4.859e-14
+   H2              2.430e-14   2.434e-14   -13.614   -13.614     0.001     (0)  
+O(0)          0.000e+00
+   O2              0.000e+00   0.000e+00   -65.155   -65.154     0.001     (0)  
+   O[18O]          0.000e+00   0.000e+00   -67.554   -67.553     0.001     (0)  
+[13C](-4)     3.797e-23
+   [13C]H4         3.797e-23   3.803e-23   -22.421   -22.420     0.001     (0)  
 [13C](4)      6.511e-05
    H[13C]O3-       5.251e-05   4.804e-05    -4.280    -4.318    -0.039     (0)  
    [13C]O2         1.102e-05   1.104e-05    -4.958    -4.957     0.001     (0)  
@@ -51757,8 +51777,8 @@ O(0)          9.700e-13
    H[13C][18O]2O-   2.091e-10   1.913e-10    -9.680    -9.718    -0.039     (0)  
    H[13C]O[18O]2-   2.091e-10   1.913e-10    -9.680    -9.718    -0.039     (0)  
    [13C]O2[18O]-2   1.869e-10   1.310e-10    -9.728    -9.883    -0.155     (0)  
-[14C](-4)     0.000e+00
-   [14C]H4         0.000e+00   0.000e+00  -139.238  -139.237     0.001     (0)  
+[14C](-4)     2.755e-34
+   [14C]H4         2.755e-34   2.760e-34   -33.560   -33.559     0.001     (0)  
 [14C](4)      4.759e-16
    H[14C]O3-       3.844e-16   3.517e-16   -15.415   -15.454    -0.039     (0)  
    [14C]O2         7.999e-17   8.012e-17   -16.097   -16.096     0.001     (0)  
@@ -51786,23 +51806,23 @@ O(0)          9.700e-13
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-[18O](0)      1.931e-15
-   O[18O]          1.928e-15   1.931e-15   -14.715   -14.714     0.001     (0)  
-   [18O]2          1.923e-18   1.926e-18   -17.716   -17.715     0.001     (0)  
+[18O](0)      0.000e+00
+   O[18O]          0.000e+00   0.000e+00   -67.554   -67.553     0.001     (0)  
+   [18O]2          0.000e+00   0.000e+00   -70.555   -70.554     0.001     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
   [13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
-  [13C]H4(g)     -125.24   -128.10   -2.86  [13C]H4
+  [13C]H4(g)      -19.56    -22.42   -2.86  [13C]H4
   [13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
   [13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
   [14C][18O]2(g)  -19.99    -21.50   -1.50  [14C][18O]2
-  [14C]H4(g)     -136.38   -139.24   -2.86  [14C]H4
+  [14C]H4(g)      -30.70    -33.56   -2.86  [14C]H4
   [14C]O2(g)      -14.63    -16.10   -1.47  [14C]O2
   [14C]O[18O](g)  -17.01    -18.80   -1.79  [14C]O[18O]
-  [18O]2(g)       -15.43    -17.72   -2.29  [18O]2
+  [18O]2(g)       -68.26    -70.55   -2.29  [18O]2
   C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
   Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
   Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
@@ -51816,14 +51836,14 @@ O(0)          9.700e-13
   CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
   CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
   Calcite          -0.01     -8.49   -8.48  CaCO3
-  CH4(g)         -123.28   -126.14   -2.86  CH4
+  CH4(g)          -17.60    -20.46   -2.86  CH4
   CO2(g)           -1.53     -3.00   -1.47  CO2
   CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-  H2(g)           -36.88    -40.03   -3.15  H2
+  H2(g)           -10.46    -13.61   -3.15  H2
   H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
   H2O(g)           -1.51     -0.00    1.51  H2O
-  O2(g)            -9.42    -12.32   -2.89  O2
-  O[18O](g)       -12.12    -15.02   -2.89  O[18O]
+  O2(g)           -62.26    -65.15   -2.89  O2
+  O[18O](g)       -64.96    -67.85   -2.89  O[18O]
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -51891,7 +51911,6 @@ Calcite                                     4.46e-02
      R(18O) H2O(l)       	 1.99520e-03	        -4.9847  permil    
      R(18O) OH-          	 1.92124e-03	        -41.872  permil    
      R(18O) H3O+         	 2.04134e-03	         18.023  permil    
-     R(18O) O2(aq)       	 1.99520e-03	        -4.9847  permil    
      R(13C) CO2(aq)      	 1.10688e-02	        -9.9647  permil    
      R(14C) CO2(aq)      	 7.95285e-14	         6.7633  pmc       
      R(18O) CO2(aq)      	 2.07917e-03	          36.89  permil    
@@ -51901,9 +51920,11 @@ Calcite                                     4.46e-02
      R(18O) CO3-2        	 1.99520e-03	        -4.9847  permil    
      R(13C) CO3-2        	 1.11491e-02	        -2.7846  permil    
      R(14C) CO3-2        	 8.06862e-14	         6.8617  pmc       
+     R(13C) CH4(aq)      	 1.10688e-02	        -9.9647  permil    
+     R(14C) CH4(aq)      	 7.95285e-14	         6.7633  pmc       
      R(18O) Calcite      	 2.05265e-03	         23.662  permil    
      R(13C) Calcite      	 1.11872e-02	         0.6265  permil    
-     R(14C) Calcite      	 8.12391e-14	         6.9088  pmc       
+     R(14C) Calcite      	 8.12391e-14	         6.9087  pmc       
 
 --------------------------------Isotope Alphas---------------------------------
 
@@ -51913,14 +51934,15 @@ Calcite                                     4.46e-02
 
 Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
 Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
-Alpha 18O O2(aq)/H2O(l)                           1   -2.2682e-09             0
 Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1   -2.7756e-12             0
+Alpha 18O HCO3-/H2O(l)                            1   -3.6637e-12             0
 Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
 Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1     -1.56e-09             0
+Alpha 18O CO3-2/H2O(l)                            1     -1.67e-09             0
 Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
 Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
+Alpha 13C CH4(aq)/CO2(aq)                         1   -3.8858e-12             0
+Alpha 14C CH4(aq)/CO2(aq)                         1   -3.7748e-12             0
 Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
 Alpha 13C Calcite/CO2(aq)                    1.0107        10.641        10.641
 Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
@@ -51938,14 +51960,14 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.989      Charge balance
-                                       pe  =  11.453      Adjusted to redox equilibrium
+                                       pe  =  -1.849      Adjusted to redox equilibrium
                         Activity of water  =   0.998
                  Ionic strength (mol/kgw)  =   7.138e-03
                        Mass of water (kg)  =   9.971e-01
                  Total alkalinity (eq/kg)  =   4.902e-03
                        Total CO2 (mol/kg)  =   5.840e-03
                          Temperature (°C)  =  25.00
-                  Electrical balance (eq)  =   3.125e-13
+                  Electrical balance (eq)  =   3.392e-13
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
                                Iterations  =   2
                                   Total H  = 1.110126e+02
@@ -51959,8 +51981,8 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
    H3O+            1.111e-07   1.027e-07    -6.954    -6.989    -0.034      0.00
    OH-             1.063e-07   9.713e-08    -6.973    -7.013    -0.039     (0)  
    H2O             5.556e+01   9.980e-01     1.745    -0.001     0.000     18.07
-C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -126.138  -126.137     0.001     (0)  
+C(-4)         1.906e-20
+   CH4             1.906e-20   1.909e-20   -19.720   -19.719     0.001     (0)  
 C(4)          5.840e-03
    HCO3-           4.703e-03   4.303e-03    -2.328    -2.366    -0.039     (0)  
    CO2             9.958e-04   9.974e-04    -3.002    -3.001     0.001     (0)  
@@ -51989,13 +52011,13 @@ Ca            2.451e-03
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    Ca[13C]O3       6.088e-08   6.098e-08    -7.216    -7.215     0.001     (0)  
    CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-H(0)          0.000e+00
-   H2              0.000e+00   0.000e+00   -40.033   -40.032     0.001     (0)  
-O(0)          9.643e-13
-   O2              4.802e-13   4.810e-13   -12.319   -12.318     0.001     (0)  
-   O[18O]          1.916e-15   1.919e-15   -14.718   -14.717     0.001     (0)  
-[13C](-4)     0.000e+00
-   [13C]H4         0.000e+00   0.000e+00  -128.094  -128.093     0.001     (0)  
+H(0)          7.461e-14
+   H2              3.731e-14   3.737e-14   -13.428   -13.428     0.001     (0)  
+O(0)          0.000e+00
+   O2              0.000e+00   0.000e+00   -65.527   -65.527     0.001     (0)  
+   O[18O]          0.000e+00   0.000e+00   -67.926   -67.926     0.001     (0)  
+[13C](-4)     2.110e-22
+   [13C]H4         2.110e-22   2.113e-22   -21.676   -21.675     0.001     (0)  
 [13C](4)      6.511e-05
    H[13C]O3-       5.251e-05   4.804e-05    -4.280    -4.318    -0.039     (0)  
    [13C]O2         1.102e-05   1.104e-05    -4.958    -4.957     0.001     (0)  
@@ -52014,8 +52036,8 @@ O(0)          9.643e-13
    H[13C][18O]2O-   2.091e-10   1.913e-10    -9.680    -9.718    -0.039     (0)  
    H[13C]O[18O]2-   2.091e-10   1.913e-10    -9.680    -9.718    -0.039     (0)  
    [13C]O2[18O]-2   1.869e-10   1.310e-10    -9.728    -9.883    -0.155     (0)  
-[14C](-4)     0.000e+00
-   [14C]H4         0.000e+00   0.000e+00  -139.237  -139.236     0.001     (0)  
+[14C](-4)     1.516e-33
+   [14C]H4         1.516e-33   1.519e-33   -32.819   -32.819     0.001     (0)  
 [14C](4)      4.712e-16
    H[14C]O3-       3.806e-16   3.482e-16   -15.420   -15.458    -0.039     (0)  
    [14C]O2         7.919e-17   7.932e-17   -16.101   -16.101     0.001     (0)  
@@ -52043,23 +52065,23 @@ O(0)          9.643e-13
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-[18O](0)      1.920e-15
-   O[18O]          1.916e-15   1.919e-15   -14.718   -14.717     0.001     (0)  
-   [18O]2          1.912e-18   1.915e-18   -17.719   -17.718     0.001     (0)  
+[18O](0)      0.000e+00
+   O[18O]          0.000e+00   0.000e+00   -67.926   -67.926     0.001     (0)  
+   [18O]2          0.000e+00   0.000e+00   -70.927   -70.927     0.001     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
   [13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
-  [13C]H4(g)     -125.23   -128.09   -2.86  [13C]H4
+  [13C]H4(g)      -18.81    -21.67   -2.86  [13C]H4
   [13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
   [13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
   [14C][18O]2(g)  -20.00    -21.50   -1.50  [14C][18O]2
-  [14C]H4(g)     -136.38   -139.24   -2.86  [14C]H4
+  [14C]H4(g)      -29.96    -32.82   -2.86  [14C]H4
   [14C]O2(g)      -14.63    -16.10   -1.47  [14C]O2
   [14C]O[18O](g)  -17.01    -18.80   -1.79  [14C]O[18O]
-  [18O]2(g)       -15.43    -17.72   -2.29  [18O]2
+  [18O]2(g)       -68.64    -70.93   -2.29  [18O]2
   C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
   Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
   Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
@@ -52073,14 +52095,14 @@ O(0)          9.643e-13
   CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
   CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
   Calcite          -0.01     -8.49   -8.48  CaCO3
-  CH4(g)         -123.28   -126.14   -2.86  CH4
+  CH4(g)          -16.86    -19.72   -2.86  CH4
   CO2(g)           -1.53     -3.00   -1.47  CO2
   CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-  H2(g)           -36.88    -40.03   -3.15  H2
+  H2(g)           -10.28    -13.43   -3.15  H2
   H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
   H2O(g)           -1.51     -0.00    1.51  H2O
-  O2(g)            -9.43    -12.32   -2.89  O2
-  O[18O](g)       -12.13    -15.02   -2.89  O[18O]
+  O2(g)           -62.63    -65.53   -2.89  O2
+  O[18O](g)       -65.33    -68.23   -2.89  O[18O]
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -52148,7 +52170,6 @@ Calcite                                     4.51e-02
      R(18O) H2O(l)       	 1.99520e-03	        -4.9846  permil    
      R(18O) OH-          	 1.92124e-03	        -41.872  permil    
      R(18O) H3O+         	 2.04134e-03	         18.023  permil    
-     R(18O) O2(aq)       	 1.99520e-03	        -4.9846  permil    
      R(13C) CO2(aq)      	 1.10690e-02	        -9.9506  permil    
      R(14C) CO2(aq)      	 7.87473e-14	         6.6968  pmc       
      R(18O) CO2(aq)      	 2.07917e-03	          36.89  permil    
@@ -52158,6 +52179,8 @@ Calcite                                     4.51e-02
      R(18O) CO3-2        	 1.99520e-03	        -4.9846  permil    
      R(13C) CO3-2        	 1.11492e-02	        -2.7705  permil    
      R(14C) CO3-2        	 7.98937e-14	         6.7943  pmc       
+     R(13C) CH4(aq)      	 1.10690e-02	        -9.9506  permil    
+     R(14C) CH4(aq)      	 7.87473e-14	         6.6968  pmc       
      R(18O) Calcite      	 2.05265e-03	         23.662  permil    
      R(13C) Calcite      	 1.11874e-02	        0.64069  permil    
      R(14C) Calcite      	 8.04412e-14	         6.8409  pmc       
@@ -52170,14 +52193,15 @@ Calcite                                     4.51e-02
 
 Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
 Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
-Alpha 18O O2(aq)/H2O(l)                           1   -2.2399e-09             0
 Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1   -6.1062e-12             0
+Alpha 18O HCO3-/H2O(l)                            1   -1.5543e-12             0
 Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
 Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1   -1.7556e-09             0
+Alpha 18O CO3-2/H2O(l)                            1   -1.7265e-09             0
 Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
 Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
+Alpha 13C CH4(aq)/CO2(aq)                         1    7.1054e-12             0
+Alpha 14C CH4(aq)/CO2(aq)                         1    1.1102e-12             0
 Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
 Alpha 13C Calcite/CO2(aq)                    1.0107        10.641        10.641
 Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
@@ -52195,14 +52219,14 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.989      Charge balance
-                                       pe  =  11.453      Adjusted to redox equilibrium
+                                       pe  =  -1.922      Adjusted to redox equilibrium
                         Activity of water  =   0.998
                  Ionic strength (mol/kgw)  =   7.138e-03
                        Mass of water (kg)  =   9.971e-01
                  Total alkalinity (eq/kg)  =   4.902e-03
                        Total CO2 (mol/kg)  =   5.840e-03
                          Temperature (°C)  =  25.00
-                  Electrical balance (eq)  =   3.125e-13
+                  Electrical balance (eq)  =   3.392e-13
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
                                Iterations  =   2
                                   Total H  = 1.110126e+02
@@ -52216,8 +52240,8 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
    H3O+            1.111e-07   1.027e-07    -6.954    -6.989    -0.034      0.00
    OH-             1.063e-07   9.713e-08    -6.973    -7.013    -0.039     (0)  
    H2O             5.556e+01   9.980e-01     1.745    -0.001     0.000     18.07
-C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -126.137  -126.136     0.001     (0)  
+C(-4)         7.353e-20
+   CH4             7.353e-20   7.365e-20   -19.134   -19.133     0.001     (0)  
 C(4)          5.840e-03
    HCO3-           4.703e-03   4.303e-03    -2.328    -2.366    -0.039     (0)  
    CO2             9.958e-04   9.974e-04    -3.002    -3.001     0.001     (0)  
@@ -52246,13 +52270,13 @@ Ca            2.451e-03
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    Ca[13C]O3       6.088e-08   6.098e-08    -7.216    -7.215     0.001     (0)  
    CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-H(0)          0.000e+00
-   H2              0.000e+00   0.000e+00   -40.033   -40.032     0.001     (0)  
-O(0)          9.637e-13
-   O2              4.799e-13   4.807e-13   -12.319   -12.318     0.001     (0)  
-   O[18O]          1.915e-15   1.918e-15   -14.718   -14.717     0.001     (0)  
-[13C](-4)     0.000e+00
-   [13C]H4         0.000e+00   0.000e+00  -128.093  -128.092     0.001     (0)  
+H(0)          1.046e-13
+   H2              5.228e-14   5.237e-14   -13.282   -13.281     0.001     (0)  
+O(0)          0.000e+00
+   O2              0.000e+00   0.000e+00   -65.821   -65.820     0.001     (0)  
+   O[18O]          0.000e+00   0.000e+00   -68.220   -68.219     0.001     (0)  
+[13C](-4)     8.139e-22
+   [13C]H4         8.139e-22   8.153e-22   -21.089   -21.089     0.001     (0)  
 [13C](4)      6.511e-05
    H[13C]O3-       5.252e-05   4.804e-05    -4.280    -4.318    -0.039     (0)  
    [13C]O2         1.102e-05   1.104e-05    -4.958    -4.957     0.001     (0)  
@@ -52271,8 +52295,8 @@ O(0)          9.637e-13
    H[13C][18O]2O-   2.091e-10   1.913e-10    -9.680    -9.718    -0.039     (0)  
    H[13C]O[18O]2-   2.091e-10   1.913e-10    -9.680    -9.718    -0.039     (0)  
    [13C]O2[18O]-2   1.869e-10   1.310e-10    -9.728    -9.883    -0.155     (0)  
-[14C](-4)     0.000e+00
-   [14C]H4         0.000e+00   0.000e+00  -139.241  -139.240     0.001     (0)  
+[14C](-4)     5.790e-33
+   [14C]H4         5.790e-33   5.800e-33   -32.237   -32.237     0.001     (0)  
 [14C](4)      4.665e-16
    H[14C]O3-       3.769e-16   3.448e-16   -15.424   -15.462    -0.039     (0)  
    [14C]O2         7.842e-17   7.855e-17   -16.106   -16.105     0.001     (0)  
@@ -52300,23 +52324,23 @@ O(0)          9.637e-13
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-[18O](0)      1.919e-15
-   O[18O]          1.915e-15   1.918e-15   -14.718   -14.717     0.001     (0)  
-   [18O]2          1.911e-18   1.914e-18   -17.719   -17.718     0.001     (0)  
+[18O](0)      0.000e+00
+   O[18O]          0.000e+00   0.000e+00   -68.220   -68.219     0.001     (0)  
+   [18O]2          0.000e+00   0.000e+00   -71.221   -71.220     0.001     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
   [13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
-  [13C]H4(g)     -125.23   -128.09   -2.86  [13C]H4
+  [13C]H4(g)      -18.23    -21.09   -2.86  [13C]H4
   [13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
   [13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
   [14C][18O]2(g)  -20.00    -21.50   -1.50  [14C][18O]2
-  [14C]H4(g)     -136.38   -139.24   -2.86  [14C]H4
+  [14C]H4(g)      -29.38    -32.24   -2.86  [14C]H4
   [14C]O2(g)      -14.64    -16.10   -1.47  [14C]O2
   [14C]O[18O](g)  -17.02    -18.80   -1.79  [14C]O[18O]
-  [18O]2(g)       -15.43    -17.72   -2.29  [18O]2
+  [18O]2(g)       -68.93    -71.22   -2.29  [18O]2
   C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
   Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
   Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
@@ -52330,14 +52354,14 @@ O(0)          9.637e-13
   CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
   CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
   Calcite          -0.01     -8.49   -8.48  CaCO3
-  CH4(g)         -123.28   -126.14   -2.86  CH4
+  CH4(g)          -16.27    -19.13   -2.86  CH4
   CO2(g)           -1.53     -3.00   -1.47  CO2
   CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-  H2(g)           -36.88    -40.03   -3.15  H2
+  H2(g)           -10.13    -13.28   -3.15  H2
   H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
   H2O(g)           -1.51     -0.00    1.51  H2O
-  O2(g)            -9.43    -12.32   -2.89  O2
-  O[18O](g)       -12.13    -15.02   -2.89  O[18O]
+  O2(g)           -62.93    -65.82   -2.89  O2
+  O[18O](g)       -65.63    -68.52   -2.89  O[18O]
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -52401,20 +52425,21 @@ Calcite                                     4.56e-02
 
      R(18O)              	 1.99521e-03	        -4.9829  permil    
      R(13C)              	 1.11489e-02	        -2.8003  permil    
-     R(14C)              	 7.91105e-14	         6.7277  pmc       
+     R(14C)              	 7.91104e-14	         6.7277  pmc       
      R(18O) H2O(l)       	 1.99521e-03	        -4.9844  permil    
      R(18O) OH-          	 1.92124e-03	        -41.872  permil    
      R(18O) H3O+         	 2.04134e-03	         18.024  permil    
-     R(18O) O2(aq)       	 1.99521e-03	        -4.9844  permil    
      R(13C) CO2(aq)      	 1.10691e-02	        -9.9369  permil    
-     R(14C) CO2(aq)      	 7.79814e-14	         6.6317  pmc       
+     R(14C) CO2(aq)      	 7.79813e-14	         6.6317  pmc       
      R(18O) CO2(aq)      	 2.07917e-03	          36.89  permil    
      R(18O) HCO3-        	 1.99521e-03	        -4.9844  permil    
      R(13C) HCO3-        	 1.11654e-02	        -1.3234  permil    
      R(14C) HCO3-        	 7.93441e-14	         6.7476  pmc       
      R(18O) CO3-2        	 1.99521e-03	        -4.9844  permil    
      R(13C) CO3-2        	 1.11494e-02	        -2.7566  permil    
-     R(14C) CO3-2        	 7.91166e-14	         6.7282  pmc       
+     R(14C) CO3-2        	 7.91165e-14	         6.7282  pmc       
+     R(13C) CH4(aq)      	 1.10691e-02	        -9.9369  permil    
+     R(14C) CH4(aq)      	 7.79813e-14	         6.6317  pmc       
      R(18O) Calcite      	 2.05265e-03	         23.662  permil    
      R(13C) Calcite      	 1.11875e-02	         0.6546  permil    
      R(14C) Calcite      	 7.96587e-14	         6.7743  pmc       
@@ -52427,14 +52452,15 @@ Calcite                                     4.56e-02
 
 Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
 Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
-Alpha 18O O2(aq)/H2O(l)                           1   -2.2219e-09             0
 Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1   -4.1078e-12             0
+Alpha 18O HCO3-/H2O(l)                            1    -5.218e-12             0
 Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
 Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1   -1.6663e-09             0
+Alpha 18O CO3-2/H2O(l)                            1   -1.7041e-09             0
 Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
 Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
+Alpha 13C CH4(aq)/CO2(aq)                         1   -3.8858e-12             0
+Alpha 14C CH4(aq)/CO2(aq)                         1    2.2204e-13             0
 Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
 Alpha 13C Calcite/CO2(aq)                    1.0107        10.641        10.641
 Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
@@ -52452,14 +52478,14 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.989      Charge balance
-                                       pe  =  11.454      Adjusted to redox equilibrium
+                                       pe  =  -1.907      Adjusted to redox equilibrium
                         Activity of water  =   0.998
                  Ionic strength (mol/kgw)  =   7.138e-03
                        Mass of water (kg)  =   9.971e-01
                  Total alkalinity (eq/kg)  =   4.902e-03
                        Total CO2 (mol/kg)  =   5.840e-03
                          Temperature (°C)  =  25.00
-                  Electrical balance (eq)  =   3.125e-13
+                  Electrical balance (eq)  =   3.392e-13
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
                                Iterations  =   2
                                   Total H  = 1.110126e+02
@@ -52473,8 +52499,8 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
    H3O+            1.111e-07   1.027e-07    -6.954    -6.989    -0.034      0.00
    OH-             1.063e-07   9.713e-08    -6.973    -7.013    -0.039     (0)  
    H2O             5.556e+01   9.980e-01     1.745    -0.001     0.000     18.07
-C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -126.147  -126.146     0.001     (0)  
+C(-4)         5.506e-20
+   CH4             5.506e-20   5.515e-20   -19.259   -19.258     0.001     (0)  
 C(4)          5.840e-03
    HCO3-           4.703e-03   4.303e-03    -2.328    -2.366    -0.039     (0)  
    CO2             9.958e-04   9.974e-04    -3.002    -3.001     0.001     (0)  
@@ -52503,13 +52529,13 @@ Ca            2.451e-03
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    Ca[13C]O3       6.088e-08   6.098e-08    -7.216    -7.215     0.001     (0)  
    CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-H(0)          0.000e+00
-   H2              0.000e+00   0.000e+00   -40.035   -40.034     0.001     (0)  
-O(0)          9.746e-13
-   O2              4.854e-13   4.862e-13   -12.314   -12.313     0.001     (0)  
-   O[18O]          1.937e-15   1.940e-15   -14.713   -14.712     0.001     (0)  
-[13C](-4)     0.000e+00
-   [13C]H4         0.000e+00   0.000e+00  -128.103  -128.102     0.001     (0)  
+H(0)          9.727e-14
+   H2              4.863e-14   4.871e-14   -13.313   -13.312     0.001     (0)  
+O(0)          0.000e+00
+   O2              0.000e+00   0.000e+00   -65.758   -65.757     0.001     (0)  
+   O[18O]          0.000e+00   0.000e+00   -68.157   -68.156     0.001     (0)  
+[13C](-4)     6.095e-22
+   [13C]H4         6.095e-22   6.105e-22   -21.215   -21.214     0.001     (0)  
 [13C](4)      6.511e-05
    H[13C]O3-       5.252e-05   4.805e-05    -4.280    -4.318    -0.039     (0)  
    [13C]O2         1.102e-05   1.104e-05    -4.958    -4.957     0.001     (0)  
@@ -52528,8 +52554,8 @@ O(0)          9.746e-13
    H[13C][18O]2O-   2.091e-10   1.913e-10    -9.680    -9.718    -0.039     (0)  
    H[13C]O[18O]2-   2.091e-10   1.913e-10    -9.680    -9.718    -0.039     (0)  
    [13C]O2[18O]-2   1.869e-10   1.310e-10    -9.728    -9.883    -0.155     (0)  
-[14C](-4)     0.000e+00
-   [14C]H4         0.000e+00   0.000e+00  -139.255  -139.254     0.001     (0)  
+[14C](-4)     4.294e-33
+   [14C]H4         4.294e-33   4.301e-33   -32.367   -32.366     0.001     (0)  
 [14C](4)      4.620e-16
    H[14C]O3-       3.732e-16   3.414e-16   -15.428   -15.467    -0.039     (0)  
    [14C]O2         7.765e-17   7.778e-17   -16.110   -16.109     0.001     (0)  
@@ -52557,23 +52583,23 @@ O(0)          9.746e-13
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-[18O](0)      1.941e-15
-   O[18O]          1.937e-15   1.940e-15   -14.713   -14.712     0.001     (0)  
-   [18O]2          1.932e-18   1.935e-18   -17.714   -17.713     0.001     (0)  
+[18O](0)      0.000e+00
+   O[18O]          0.000e+00   0.000e+00   -68.157   -68.156     0.001     (0)  
+   [18O]2          0.000e+00   0.000e+00   -71.158   -71.157     0.001     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
   [13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
-  [13C]H4(g)     -125.24   -128.10   -2.86  [13C]H4
+  [13C]H4(g)      -18.35    -21.21   -2.86  [13C]H4
   [13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
   [13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
   [14C][18O]2(g)  -20.01    -21.51   -1.50  [14C][18O]2
-  [14C]H4(g)     -136.39   -139.25   -2.86  [14C]H4
+  [14C]H4(g)      -29.51    -32.37   -2.86  [14C]H4
   [14C]O2(g)      -14.64    -16.11   -1.47  [14C]O2
   [14C]O[18O](g)  -17.02    -18.81   -1.79  [14C]O[18O]
-  [18O]2(g)       -15.42    -17.71   -2.29  [18O]2
+  [18O]2(g)       -68.87    -71.16   -2.29  [18O]2
   C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
   Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
   Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
@@ -52587,14 +52613,14 @@ O(0)          9.746e-13
   CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
   CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
   Calcite          -0.01     -8.49   -8.48  CaCO3
-  CH4(g)         -123.29   -126.15   -2.86  CH4
+  CH4(g)          -16.40    -19.26   -2.86  CH4
   CO2(g)           -1.53     -3.00   -1.47  CO2
   CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-  H2(g)           -36.88    -40.03   -3.15  H2
+  H2(g)           -10.16    -13.31   -3.15  H2
   H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
   H2O(g)           -1.51     -0.00    1.51  H2O
-  O2(g)            -9.42    -12.31   -2.89  O2
-  O[18O](g)       -12.12    -15.01   -2.89  O[18O]
+  O2(g)           -62.86    -65.76   -2.89  O2
+  O[18O](g)       -65.56    -68.46   -2.89  O[18O]
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -52662,9 +52688,8 @@ Calcite                                     4.61e-02
      R(18O) H2O(l)       	 1.99521e-03	        -4.9843  permil    
      R(18O) OH-          	 1.92124e-03	        -41.872  permil    
      R(18O) H3O+         	 2.04134e-03	         18.024  permil    
-     R(18O) O2(aq)       	 1.99521e-03	        -4.9843  permil    
      R(13C) CO2(aq)      	 1.10693e-02	        -9.9234  permil    
-     R(14C) CO2(aq)      	 7.72302e-14	         6.5678  pmc       
+     R(14C) CO2(aq)      	 7.72301e-14	         6.5678  pmc       
      R(18O) CO2(aq)      	 2.07917e-03	          36.89  permil    
      R(18O) HCO3-        	 1.99521e-03	        -4.9843  permil    
      R(13C) HCO3-        	 1.11656e-02	        -1.3098  permil    
@@ -52672,6 +52697,8 @@ Calcite                                     4.61e-02
      R(18O) CO3-2        	 1.99521e-03	        -4.9843  permil    
      R(13C) CO3-2        	 1.11495e-02	         -2.743  permil    
      R(14C) CO3-2        	 7.83544e-14	         6.6634  pmc       
+     R(13C) CH4(aq)      	 1.10693e-02	        -9.9234  permil    
+     R(14C) CH4(aq)      	 7.72301e-14	         6.5678  pmc       
      R(18O) Calcite      	 2.05265e-03	         23.662  permil    
      R(13C) Calcite      	 1.11877e-02	        0.66825  permil    
      R(14C) Calcite      	 7.88914e-14	         6.7091  pmc       
@@ -52684,14 +52711,15 @@ Calcite                                     4.61e-02
 
 Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
 Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
-Alpha 18O O2(aq)/H2O(l)                           1   -2.2466e-09             0
 Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1   -4.5519e-12             0
+Alpha 18O HCO3-/H2O(l)                            1   -2.5535e-12             0
 Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
 Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1    -1.697e-09             0
+Alpha 18O CO3-2/H2O(l)                            1   -1.7302e-09             0
 Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
 Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
+Alpha 13C CH4(aq)/CO2(aq)                         1    1.9984e-12             0
+Alpha 14C CH4(aq)/CO2(aq)                         1    3.9968e-12             0
 Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
 Alpha 13C Calcite/CO2(aq)                    1.0107        10.641        10.641
 Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
@@ -52709,14 +52737,14 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.989      Charge balance
-                                       pe  =  11.454      Adjusted to redox equilibrium
+                                       pe  =  -1.872      Adjusted to redox equilibrium
                         Activity of water  =   0.998
                  Ionic strength (mol/kgw)  =   7.138e-03
                        Mass of water (kg)  =   9.971e-01
                  Total alkalinity (eq/kg)  =   4.902e-03
                        Total CO2 (mol/kg)  =   5.840e-03
                          Temperature (°C)  =  25.00
-                  Electrical balance (eq)  =   3.125e-13
+                  Electrical balance (eq)  =   3.392e-13
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
                                Iterations  =   2
                                   Total H  = 1.110126e+02
@@ -52730,8 +52758,8 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
    H3O+            1.111e-07   1.027e-07    -6.954    -6.989    -0.034      0.00
    OH-             1.063e-07   9.713e-08    -6.973    -7.013    -0.039     (0)  
    H2O             5.556e+01   9.980e-01     1.745    -0.001     0.000     18.07
-C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -126.147  -126.146     0.001     (0)  
+C(-4)         2.924e-20
+   CH4             2.924e-20   2.929e-20   -19.534   -19.533     0.001     (0)  
 C(4)          5.840e-03
    HCO3-           4.703e-03   4.303e-03    -2.328    -2.366    -0.039     (0)  
    CO2             9.958e-04   9.974e-04    -3.002    -3.001     0.001     (0)  
@@ -52760,13 +52788,13 @@ Ca            2.451e-03
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    Ca[13C]O3       6.088e-08   6.098e-08    -7.216    -7.215     0.001     (0)  
    CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-H(0)          0.000e+00
-   H2              0.000e+00   0.000e+00   -40.035   -40.034     0.001     (0)  
-O(0)          9.749e-13
-   O2              4.855e-13   4.863e-13   -12.314   -12.313     0.001     (0)  
-   O[18O]          1.937e-15   1.941e-15   -14.713   -14.712     0.001     (0)  
-[13C](-4)     0.000e+00
-   [13C]H4         0.000e+00   0.000e+00  -128.103  -128.102     0.001     (0)  
+H(0)          8.304e-14
+   H2              4.152e-14   4.159e-14   -13.382   -13.381     0.001     (0)  
+O(0)          0.000e+00
+   O2              0.000e+00   0.000e+00   -65.620   -65.620     0.001     (0)  
+   O[18O]          0.000e+00   0.000e+00   -68.019   -68.019     0.001     (0)  
+[13C](-4)     3.237e-22
+   [13C]H4         3.237e-22   3.242e-22   -21.490   -21.489     0.001     (0)  
 [13C](4)      6.511e-05
    H[13C]O3-       5.252e-05   4.805e-05    -4.280    -4.318    -0.039     (0)  
    [13C]O2         1.102e-05   1.104e-05    -4.958    -4.957     0.001     (0)  
@@ -52785,8 +52813,8 @@ O(0)          9.749e-13
    H[13C][18O]2O-   2.091e-10   1.913e-10    -9.680    -9.718    -0.039     (0)  
    H[13C]O[18O]2-   2.091e-10   1.913e-10    -9.680    -9.718    -0.039     (0)  
    [13C]O2[18O]-2   1.869e-10   1.310e-10    -9.728    -9.883    -0.155     (0)  
-[14C](-4)     0.000e+00
-   [14C]H4         0.000e+00   0.000e+00  -139.259  -139.259     0.001     (0)  
+[14C](-4)     2.259e-33
+   [14C]H4         2.259e-33   2.262e-33   -32.646   -32.645     0.001     (0)  
 [14C](4)      4.575e-16
    H[14C]O3-       3.696e-16   3.381e-16   -15.432   -15.471    -0.039     (0)  
    [14C]O2         7.691e-17   7.703e-17   -16.114   -16.113     0.001     (0)  
@@ -52814,23 +52842,23 @@ O(0)          9.749e-13
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-[18O](0)      1.941e-15
-   O[18O]          1.937e-15   1.941e-15   -14.713   -14.712     0.001     (0)  
-   [18O]2          1.933e-18   1.936e-18   -17.714   -17.713     0.001     (0)  
+[18O](0)      0.000e+00
+   O[18O]          0.000e+00   0.000e+00   -68.019   -68.019     0.001     (0)  
+   [18O]2          0.000e+00   0.000e+00   -71.020   -71.020     0.001     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
   [13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
-  [13C]H4(g)     -125.24   -128.10   -2.86  [13C]H4
+  [13C]H4(g)      -18.63    -21.49   -2.86  [13C]H4
   [13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
   [13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
   [14C][18O]2(g)  -20.01    -21.51   -1.50  [14C][18O]2
-  [14C]H4(g)     -136.40   -139.26   -2.86  [14C]H4
+  [14C]H4(g)      -29.79    -32.65   -2.86  [14C]H4
   [14C]O2(g)      -14.64    -16.11   -1.47  [14C]O2
   [14C]O[18O](g)  -17.03    -18.81   -1.79  [14C]O[18O]
-  [18O]2(g)       -15.42    -17.71   -2.29  [18O]2
+  [18O]2(g)       -68.73    -71.02   -2.29  [18O]2
   C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
   Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
   Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
@@ -52844,14 +52872,14 @@ O(0)          9.749e-13
   CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
   CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
   Calcite          -0.01     -8.49   -8.48  CaCO3
-  CH4(g)         -123.29   -126.15   -2.86  CH4
+  CH4(g)          -16.67    -19.53   -2.86  CH4
   CO2(g)           -1.53     -3.00   -1.47  CO2
   CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-  H2(g)           -36.88    -40.03   -3.15  H2
+  H2(g)           -10.23    -13.38   -3.15  H2
   H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
   H2O(g)           -1.51     -0.00    1.51  H2O
-  O2(g)            -9.42    -12.31   -2.89  O2
-  O[18O](g)       -12.12    -15.01   -2.89  O[18O]
+  O2(g)           -62.73    -65.62   -2.89  O2
+  O[18O](g)       -65.43    -68.32   -2.89  O[18O]
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -52919,7 +52947,6 @@ Calcite                                     4.66e-02
      R(18O) H2O(l)       	 1.99521e-03	        -4.9842  permil    
      R(18O) OH-          	 1.92124e-03	        -41.872  permil    
      R(18O) H3O+         	 2.04134e-03	         18.024  permil    
-     R(18O) O2(aq)       	 1.99521e-03	        -4.9842  permil    
      R(13C) CO2(aq)      	 1.10694e-02	        -9.9101  permil    
      R(14C) CO2(aq)      	 7.64933e-14	         6.5052  pmc       
      R(18O) CO2(aq)      	 2.07917e-03	          36.89  permil    
@@ -52929,9 +52956,11 @@ Calcite                                     4.66e-02
      R(18O) CO3-2        	 1.99521e-03	        -4.9842  permil    
      R(13C) CO3-2        	 1.11497e-02	        -2.7297  permil    
      R(14C) CO3-2        	 7.76068e-14	         6.5998  pmc       
+     R(13C) CH4(aq)      	 1.10694e-02	        -9.9101  permil    
+     R(14C) CH4(aq)      	 7.64933e-14	         6.5052  pmc       
      R(18O) Calcite      	 2.05265e-03	         23.662  permil    
      R(13C) Calcite      	 1.11878e-02	        0.68164  permil    
-     R(14C) Calcite      	 7.81387e-14	         6.6451  pmc       
+     R(14C) Calcite      	 7.81386e-14	         6.6451  pmc       
 
 --------------------------------Isotope Alphas---------------------------------
 
@@ -52941,14 +52970,15 @@ Calcite                                     4.66e-02
 
 Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
 Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
-Alpha 18O O2(aq)/H2O(l)                           1   -2.2795e-09             0
 Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1   -8.8818e-13             0
+Alpha 18O HCO3-/H2O(l)                            1   -2.9976e-12             0
 Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
 Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1   -1.6317e-09             0
+Alpha 18O CO3-2/H2O(l)                            1   -1.5972e-09             0
 Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
 Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
+Alpha 13C CH4(aq)/CO2(aq)                         1   -1.2212e-12             0
+Alpha 14C CH4(aq)/CO2(aq)                         1    1.3101e-11             0
 Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
 Alpha 13C Calcite/CO2(aq)                    1.0107        10.641        10.641
 Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
@@ -52966,14 +52996,14 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.989      Charge balance
-                                       pe  =  11.458      Adjusted to redox equilibrium
+                                       pe  =  -1.692      Adjusted to redox equilibrium
                         Activity of water  =   0.998
                  Ionic strength (mol/kgw)  =   7.138e-03
                        Mass of water (kg)  =   9.971e-01
                  Total alkalinity (eq/kg)  =   4.902e-03
                        Total CO2 (mol/kg)  =   5.840e-03
                          Temperature (°C)  =  25.00
-                  Electrical balance (eq)  =   3.125e-13
+                  Electrical balance (eq)  =   3.392e-13
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
                                Iterations  =   2
                                   Total H  = 1.110126e+02
@@ -52987,8 +53017,8 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
    H3O+            1.111e-07   1.027e-07    -6.954    -6.989    -0.034      0.00
    OH-             1.063e-07   9.713e-08    -6.973    -7.013    -0.039     (0)  
    H2O             5.556e+01   9.980e-01     1.745    -0.001     0.000     18.07
-C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -126.175  -126.174     0.001     (0)  
+C(-4)         1.052e-21
+   CH4             1.052e-21   1.053e-21   -20.978   -20.977     0.001     (0)  
 C(4)          5.840e-03
    HCO3-           4.703e-03   4.303e-03    -2.328    -2.366    -0.039     (0)  
    CO2             9.958e-04   9.974e-04    -3.002    -3.001     0.001     (0)  
@@ -53017,13 +53047,13 @@ Ca            2.451e-03
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    Ca[13C]O3       6.088e-08   6.098e-08    -7.216    -7.215     0.001     (0)  
    CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-H(0)          0.000e+00
-   H2              0.000e+00   0.000e+00   -40.042   -40.041     0.001     (0)  
-O(0)          1.006e-12
-   O2              5.012e-13   5.020e-13   -12.300   -12.299     0.001     (0)  
-   O[18O]          2.000e-15   2.003e-15   -14.699   -14.698     0.001     (0)  
-[13C](-4)     0.000e+00
-   [13C]H4         0.000e+00   0.000e+00  -128.131  -128.130     0.001     (0)  
+H(0)          3.616e-14
+   H2              1.808e-14   1.811e-14   -13.743   -13.742     0.001     (0)  
+O(0)          0.000e+00
+   O2              0.000e+00   0.000e+00   -64.898   -64.898     0.001     (0)  
+   O[18O]          0.000e+00   0.000e+00   -67.297   -67.297     0.001     (0)  
+[13C](-4)     1.164e-23
+   [13C]H4         1.164e-23   1.166e-23   -22.934   -22.933     0.001     (0)  
 [13C](4)      6.511e-05
    H[13C]O3-       5.252e-05   4.805e-05    -4.280    -4.318    -0.039     (0)  
    [13C]O2         1.102e-05   1.104e-05    -4.958    -4.957     0.001     (0)  
@@ -53042,8 +53072,8 @@ O(0)          1.006e-12
    H[13C][18O]2O-   2.091e-10   1.913e-10    -9.680    -9.718    -0.039     (0)  
    H[13C]O[18O]2-   2.091e-10   1.913e-10    -9.680    -9.718    -0.039     (0)  
    [13C]O2[18O]-2   1.869e-10   1.310e-10    -9.728    -9.883    -0.155     (0)  
-[14C](-4)     0.000e+00
-   [14C]H4         0.000e+00   0.000e+00  -139.291  -139.290     0.001     (0)  
+[14C](-4)     8.043e-35
+   [14C]H4         8.043e-35   8.057e-35   -34.095   -34.094     0.001     (0)  
 [14C](4)      4.532e-16
    H[14C]O3-       3.661e-16   3.349e-16   -15.436   -15.475    -0.039     (0)  
    [14C]O2         7.617e-17   7.630e-17   -16.118   -16.117     0.001     (0)  
@@ -53071,23 +53101,23 @@ O(0)          1.006e-12
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-[18O](0)      2.004e-15
-   O[18O]          2.000e-15   2.003e-15   -14.699   -14.698     0.001     (0)  
-   [18O]2          1.995e-18   1.998e-18   -17.700   -17.699     0.001     (0)  
+[18O](0)      0.000e+00
+   O[18O]          0.000e+00   0.000e+00   -67.297   -67.297     0.001     (0)  
+   [18O]2          0.000e+00   0.000e+00   -70.298   -70.298     0.001     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
   [13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
-  [13C]H4(g)     -125.27   -128.13   -2.86  [13C]H4
+  [13C]H4(g)      -20.07    -22.93   -2.86  [13C]H4
   [13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
   [13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
   [14C][18O]2(g)  -20.01    -21.52   -1.50  [14C][18O]2
-  [14C]H4(g)     -136.43   -139.29   -2.86  [14C]H4
+  [14C]H4(g)      -31.23    -34.09   -2.86  [14C]H4
   [14C]O2(g)      -14.65    -16.12   -1.47  [14C]O2
   [14C]O[18O](g)  -17.03    -18.82   -1.79  [14C]O[18O]
-  [18O]2(g)       -15.41    -17.70   -2.29  [18O]2
+  [18O]2(g)       -68.01    -70.30   -2.29  [18O]2
   C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
   Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
   Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
@@ -53101,14 +53131,14 @@ O(0)          1.006e-12
   CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
   CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
   Calcite          -0.01     -8.49   -8.48  CaCO3
-  CH4(g)         -123.31   -126.17   -2.86  CH4
+  CH4(g)          -18.12    -20.98   -2.86  CH4
   CO2(g)           -1.53     -3.00   -1.47  CO2
   CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-  H2(g)           -36.89    -40.04   -3.15  H2
+  H2(g)           -10.59    -13.74   -3.15  H2
   H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
   H2O(g)           -1.51     -0.00    1.51  H2O
-  O2(g)            -9.41    -12.30   -2.89  O2
-  O[18O](g)       -12.11    -15.00   -2.89  O[18O]
+  O2(g)           -62.01    -64.90   -2.89  O2
+  O[18O](g)       -64.71    -67.60   -2.89  O[18O]
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -53176,19 +53206,20 @@ Calcite                                     4.71e-02
      R(18O) H2O(l)       	 1.99521e-03	         -4.984  permil    
      R(18O) OH-          	 1.92124e-03	        -41.872  permil    
      R(18O) H3O+         	 2.04134e-03	         18.024  permil    
-     R(18O) O2(aq)       	 1.99521e-03	         -4.984  permil    
      R(13C) CO2(aq)      	 1.10695e-02	        -9.8971  permil    
-     R(14C) CO2(aq)      	 7.57704e-14	         6.4437  pmc       
+     R(14C) CO2(aq)      	 7.57703e-14	         6.4437  pmc       
      R(18O) CO2(aq)      	 2.07917e-03	          36.89  permil    
      R(18O) HCO3-        	 1.99521e-03	         -4.984  permil    
      R(13C) HCO3-        	 1.11659e-02	        -1.2833  permil    
      R(14C) HCO3-        	 7.70945e-14	         6.5563  pmc       
      R(18O) CO3-2        	 1.99521e-03	         -4.984  permil    
      R(13C) CO3-2        	 1.11498e-02	        -2.7166  permil    
-     R(14C) CO3-2        	 7.68734e-14	         6.5375  pmc       
+     R(14C) CO3-2        	 7.68733e-14	         6.5375  pmc       
+     R(13C) CH4(aq)      	 1.10695e-02	        -9.8971  permil    
+     R(14C) CH4(aq)      	 7.57703e-14	         6.4437  pmc       
      R(18O) Calcite      	 2.05265e-03	         23.663  permil    
      R(13C) Calcite      	 1.11880e-02	        0.69477  permil    
-     R(14C) Calcite      	 7.74002e-14	         6.5823  pmc       
+     R(14C) Calcite      	 7.74001e-14	         6.5823  pmc       
 
 --------------------------------Isotope Alphas---------------------------------
 
@@ -53198,14 +53229,15 @@ Calcite                                     4.71e-02
 
 Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
 Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
-Alpha 18O O2(aq)/H2O(l)                           1   -2.2297e-09             0
 Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1   -3.8858e-12             0
+Alpha 18O HCO3-/H2O(l)                            1   -6.3283e-12             0
 Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
 Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1   -1.7443e-09             0
+Alpha 18O CO3-2/H2O(l)                            1   -1.7061e-09             0
 Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
 Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
+Alpha 13C CH4(aq)/CO2(aq)                         1    2.2204e-13             0
+Alpha 14C CH4(aq)/CO2(aq)                         1   -1.9984e-12             0
 Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
 Alpha 13C Calcite/CO2(aq)                    1.0107        10.641        10.641
 Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
@@ -53223,14 +53255,14 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.989      Charge balance
-                                       pe  =  11.453      Adjusted to redox equilibrium
+                                       pe  =  -1.777      Adjusted to redox equilibrium
                         Activity of water  =   0.998
                  Ionic strength (mol/kgw)  =   7.138e-03
                        Mass of water (kg)  =   9.971e-01
                  Total alkalinity (eq/kg)  =   4.902e-03
                        Total CO2 (mol/kg)  =   5.840e-03
                          Temperature (°C)  =  25.00
-                  Electrical balance (eq)  =   3.125e-13
+                  Electrical balance (eq)  =   3.392e-13
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
                                Iterations  =   2
                                   Total H  = 1.110126e+02
@@ -53244,8 +53276,8 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
    H3O+            1.111e-07   1.027e-07    -6.954    -6.989    -0.034      0.00
    OH-             1.063e-07   9.713e-08    -6.973    -7.013    -0.039     (0)  
    H2O             5.556e+01   9.980e-01     1.745    -0.001     0.000     18.07
-C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -126.135  -126.135     0.001     (0)  
+C(-4)         5.063e-21
+   CH4             5.063e-21   5.072e-21   -20.296   -20.295     0.001     (0)  
 C(4)          5.840e-03
    HCO3-           4.703e-03   4.303e-03    -2.328    -2.366    -0.039     (0)  
    CO2             9.958e-04   9.974e-04    -3.002    -3.001     0.001     (0)  
@@ -53274,13 +53306,13 @@ Ca            2.451e-03
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    Ca[13C]O3       6.088e-08   6.098e-08    -7.215    -7.215     0.001     (0)  
    CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-H(0)          0.000e+00
-   H2              0.000e+00   0.000e+00   -40.032   -40.031     0.001     (0)  
-O(0)          9.617e-13
-   O2              4.789e-13   4.797e-13   -12.320   -12.319     0.001     (0)  
-   O[18O]          1.911e-15   1.914e-15   -14.719   -14.718     0.001     (0)  
-[13C](-4)     0.000e+00
-   [13C]H4         0.000e+00   0.000e+00  -128.091  -128.090     0.001     (0)  
+H(0)          5.356e-14
+   H2              2.678e-14   2.683e-14   -13.572   -13.571     0.001     (0)  
+O(0)          0.000e+00
+   O2              0.000e+00   0.000e+00   -65.240   -65.239     0.001     (0)  
+   O[18O]          0.000e+00   0.000e+00   -67.639   -67.638     0.001     (0)  
+[13C](-4)     5.605e-23
+   [13C]H4         5.605e-23   5.614e-23   -22.251   -22.251     0.001     (0)  
 [13C](4)      6.511e-05
    H[13C]O3-       5.252e-05   4.805e-05    -4.280    -4.318    -0.039     (0)  
    [13C]O2         1.102e-05   1.104e-05    -4.958    -4.957     0.001     (0)  
@@ -53299,8 +53331,8 @@ O(0)          9.617e-13
    H[13C][18O]2O-   2.091e-10   1.913e-10    -9.680    -9.718    -0.039     (0)  
    H[13C]O[18O]2-   2.091e-10   1.913e-10    -9.680    -9.718    -0.039     (0)  
    [13C]O2[18O]-2   1.869e-10   1.310e-10    -9.728    -9.883    -0.155     (0)  
-[14C](-4)     0.000e+00
-   [14C]H4         0.000e+00   0.000e+00  -139.256  -139.255     0.001     (0)  
+[14C](-4)     3.836e-34
+   [14C]H4         3.836e-34   3.843e-34   -33.416   -33.415     0.001     (0)  
 [14C](4)      4.489e-16
    H[14C]O3-       3.626e-16   3.317e-16   -15.441   -15.479    -0.039     (0)  
    [14C]O2         7.545e-17   7.558e-17   -16.122   -16.122     0.001     (0)  
@@ -53328,23 +53360,23 @@ O(0)          9.617e-13
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-[18O](0)      1.915e-15
-   O[18O]          1.911e-15   1.914e-15   -14.719   -14.718     0.001     (0)  
-   [18O]2          1.907e-18   1.910e-18   -17.720   -17.719     0.001     (0)  
+[18O](0)      0.000e+00
+   O[18O]          0.000e+00   0.000e+00   -67.639   -67.638     0.001     (0)  
+   [18O]2          0.000e+00   0.000e+00   -70.640   -70.639     0.001     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
   [13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
-  [13C]H4(g)     -125.23   -128.09   -2.86  [13C]H4
+  [13C]H4(g)      -19.39    -22.25   -2.86  [13C]H4
   [13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
   [13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
   [14C][18O]2(g)  -20.02    -21.52   -1.50  [14C][18O]2
-  [14C]H4(g)     -136.40   -139.26   -2.86  [14C]H4
+  [14C]H4(g)      -30.56    -33.42   -2.86  [14C]H4
   [14C]O2(g)      -14.65    -16.12   -1.47  [14C]O2
   [14C]O[18O](g)  -17.03    -18.82   -1.79  [14C]O[18O]
-  [18O]2(g)       -15.43    -17.72   -2.29  [18O]2
+  [18O]2(g)       -68.35    -70.64   -2.29  [18O]2
   C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
   Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
   Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
@@ -53358,14 +53390,14 @@ O(0)          9.617e-13
   CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
   CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
   Calcite          -0.01     -8.49   -8.48  CaCO3
-  CH4(g)         -123.27   -126.13   -2.86  CH4
+  CH4(g)          -17.43    -20.29   -2.86  CH4
   CO2(g)           -1.53     -3.00   -1.47  CO2
   CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-  H2(g)           -36.88    -40.03   -3.15  H2
+  H2(g)           -10.42    -13.57   -3.15  H2
   H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
   H2O(g)           -1.51     -0.00    1.51  H2O
-  O2(g)            -9.43    -12.32   -2.89  O2
-  O[18O](g)       -12.13    -15.02   -2.89  O[18O]
+  O2(g)           -62.35    -65.24   -2.89  O2
+  O[18O](g)       -65.05    -67.94   -2.89  O[18O]
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -53429,11 +53461,10 @@ Calcite                                     4.76e-02
 
      R(18O)              	 1.99521e-03	        -4.9824  permil    
      R(13C)              	 1.11495e-02	        -2.7474  permil    
-     R(14C)              	 7.61478e-14	         6.4758  pmc       
+     R(14C)              	 7.61477e-14	         6.4758  pmc       
      R(18O) H2O(l)       	 1.99521e-03	        -4.9839  permil    
      R(18O) OH-          	 1.92124e-03	        -41.871  permil    
      R(18O) H3O+         	 2.04134e-03	         18.024  permil    
-     R(18O) O2(aq)       	 1.99521e-03	        -4.9839  permil    
      R(13C) CO2(aq)      	 1.10697e-02	        -9.8844  permil    
      R(14C) CO2(aq)      	 7.50609e-14	         6.3833  pmc       
      R(18O) CO2(aq)      	 2.07917e-03	          36.89  permil    
@@ -53443,6 +53474,8 @@ Calcite                                     4.76e-02
      R(18O) CO3-2        	 1.99521e-03	        -4.9839  permil    
      R(13C) CO3-2        	 1.11500e-02	        -2.7037  permil    
      R(14C) CO3-2        	 7.61536e-14	         6.4763  pmc       
+     R(13C) CH4(aq)      	 1.10697e-02	        -9.8844  permil    
+     R(14C) CH4(aq)      	 7.50609e-14	         6.3833  pmc       
      R(18O) Calcite      	 2.05265e-03	         23.663  permil    
      R(13C) Calcite      	 1.11881e-02	        0.70766  permil    
      R(14C) Calcite      	 7.66755e-14	         6.5206  pmc       
@@ -53455,14 +53488,15 @@ Calcite                                     4.76e-02
 
 Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
 Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
-Alpha 18O O2(aq)/H2O(l)                           1   -2.2555e-09             0
 Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha 18O HCO3-/H2O(l)                            1   -1.7764e-12             0
+Alpha 18O HCO3-/H2O(l)                            1    -5.218e-12             0
 Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
 Alpha 14C HCO3-/CO2(aq)                      1.0175        17.324        17.324
-Alpha 18O CO3-2/H2O(l)                            1   -1.6828e-09             0
+Alpha 18O CO3-2/H2O(l)                            1   -1.6405e-09             0
 Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
 Alpha 14C CO3-2/CO2(aq)                      1.0146        14.452        14.452
+Alpha 13C CH4(aq)/CO2(aq)                         1   -7.7716e-13             0
+Alpha 14C CH4(aq)/CO2(aq)                         1    3.3307e-12             0
 Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
 Alpha 13C Calcite/CO2(aq)                    1.0107        10.641        10.641
 Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
@@ -53480,14 +53514,14 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.989      Charge balance
-                                       pe  =  11.456      Adjusted to redox equilibrium
+                                       pe  =  -1.313      Adjusted to redox equilibrium
                         Activity of water  =   0.998
                  Ionic strength (mol/kgw)  =   7.138e-03
                        Mass of water (kg)  =   9.971e-01
                  Total alkalinity (eq/kg)  =   4.902e-03
                        Total CO2 (mol/kg)  =   5.840e-03
                          Temperature (°C)  =  25.00
-                  Electrical balance (eq)  =   3.125e-13
+                  Electrical balance (eq)  =   3.392e-13
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
                                Iterations  =   2
                                   Total H  = 1.110126e+02
@@ -53501,8 +53535,8 @@ Alpha 14C Calcite/CO2(aq)                    1.0215        21.282        21.282
    H3O+            1.111e-07   1.027e-07    -6.954    -6.989    -0.034      0.00
    OH-             1.063e-07   9.713e-08    -6.973    -7.013    -0.039     (0)  
    H2O             5.556e+01   9.980e-01     1.745    -0.001     0.000     18.07
-C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -126.160  -126.160     0.001     (0)  
+C(-4)         9.765e-25
+   CH4             9.765e-25   9.781e-25   -24.010   -24.010     0.001     (0)  
 C(4)          5.840e-03
    HCO3-           4.703e-03   4.303e-03    -2.328    -2.366    -0.039     (0)  
    CO2             9.958e-04   9.974e-04    -3.002    -3.001     0.001     (0)  
@@ -53531,13 +53565,13 @@ Ca            2.451e-03
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    Ca[13C]O3       6.088e-08   6.099e-08    -7.215    -7.215     0.001     (0)  
    CaCO2[18O]      3.268e-08   3.274e-08    -7.486    -7.485     0.001     (0)  
-H(0)          0.000e+00
-   H2              0.000e+00   0.000e+00   -40.038   -40.038     0.001     (0)  
-O(0)          9.897e-13
-   O2              4.929e-13   4.937e-13   -12.307   -12.307     0.001     (0)  
-   O[18O]          1.967e-15   1.970e-15   -14.706   -14.706     0.001     (0)  
-[13C](-4)     0.000e+00
-   [13C]H4         0.000e+00   0.000e+00  -128.116  -128.115     0.001     (0)  
+H(0)          6.312e-15
+   H2              3.156e-15   3.161e-15   -14.501   -14.500     0.001     (0)  
+O(0)          0.000e+00
+   O2              0.000e+00   0.000e+00   -63.382   -63.381     0.001     (0)  
+   O[18O]          0.000e+00   0.000e+00   -65.781   -65.780     0.001     (0)  
+[13C](-4)     1.081e-26
+   [13C]H4         1.081e-26   1.083e-26   -25.966   -25.965     0.001     (0)  
 [13C](4)      6.511e-05
    H[13C]O3-       5.252e-05   4.805e-05    -4.280    -4.318    -0.039     (0)  
    [13C]O2         1.102e-05   1.104e-05    -4.958    -4.957     0.001     (0)  
@@ -53556,8 +53590,8 @@ O(0)          9.897e-13
    H[13C][18O]2O-   2.091e-10   1.913e-10    -9.680    -9.718    -0.039     (0)  
    H[13C]O[18O]2-   2.091e-10   1.913e-10    -9.680    -9.718    -0.039     (0)  
    [13C]O2[18O]-2   1.869e-10   1.310e-10    -9.728    -9.883    -0.155     (0)  
-[14C](-4)     0.000e+00
-   [14C]H4         0.000e+00   0.000e+00  -139.285  -139.284     0.001     (0)  
+[14C](-4)     7.330e-38
+   [14C]H4         7.330e-38   7.342e-38   -37.135   -37.134     0.001     (0)  
 [14C](4)      4.447e-16
    H[14C]O3-       3.592e-16   3.286e-16   -15.445   -15.483    -0.039     (0)  
    [14C]O2         7.475e-17   7.487e-17   -16.126   -16.126     0.001     (0)  
@@ -53585,23 +53619,23 @@ O(0)          9.897e-13
    CaHCO2[18O]+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHCO[18O]O+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
    CaHC[18O]O2+    1.982e-07   1.818e-07    -6.703    -6.740    -0.037     (0)  
-[18O](0)      1.971e-15
-   O[18O]          1.967e-15   1.970e-15   -14.706   -14.706     0.001     (0)  
-   [18O]2          1.962e-18   1.965e-18   -17.707   -17.707     0.001     (0)  
+[18O](0)      0.000e+00
+   O[18O]          0.000e+00   0.000e+00   -65.781   -65.780     0.001     (0)  
+   [18O]2          0.000e+00   0.000e+00   -68.782   -68.782     0.001     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
   [13C][18O]2(g)   -8.85    -10.36   -1.50  [13C][18O]2
-  [13C]H4(g)     -125.26   -128.12   -2.86  [13C]H4
+  [13C]H4(g)      -23.11    -25.97   -2.86  [13C]H4
   [13C]O2(g)       -3.49     -4.96   -1.47  [13C]O2
   [13C]O[18O](g)   -5.87     -7.66   -1.79  [13C]O[18O]
   [14C][18O]2(g)  -20.02    -21.53   -1.50  [14C][18O]2
-  [14C]H4(g)     -136.42   -139.28   -2.86  [14C]H4
+  [14C]H4(g)      -34.27    -37.13   -2.86  [14C]H4
   [14C]O2(g)      -14.66    -16.13   -1.47  [14C]O2
   [14C]O[18O](g)  -17.04    -18.83   -1.79  [14C]O[18O]
-  [18O]2(g)       -15.42    -17.71   -2.29  [18O]2
+  [18O]2(g)       -66.49    -68.78   -2.29  [18O]2
   C[18O]2(g)       -6.90     -8.40   -1.50  C[18O]2
   Ca[13C][18O]3(s) -10.02     -1.86    8.16  Ca[13C][18O]3
   Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
@@ -53615,14 +53649,14 @@ O(0)          9.897e-13
   CaCO2[18O](s)    -2.22      5.49    7.71  CaCO2[18O]
   CaCO[18O]2(s)    -4.91      2.79    7.70  CaCO[18O]2
   Calcite          -0.01     -8.49   -8.48  CaCO3
-  CH4(g)         -123.30   -126.16   -2.86  CH4
+  CH4(g)          -21.15    -24.01   -2.86  CH4
   CO2(g)           -1.53     -3.00   -1.47  CO2
   CO[18O](g)       -3.91     -5.70   -1.79  CO[18O]
-  H2(g)           -36.89    -40.04   -3.15  H2
+  H2(g)           -11.35    -14.50   -3.15  H2
   H2[18O](g)       -4.21     -2.70    1.51  H2[18O]
   H2O(g)           -1.51     -0.00    1.51  H2O
-  O2(g)            -9.41    -12.31   -2.89  O2
-  O[18O](g)       -12.11    -15.01   -2.89  O[18O]
+  O2(g)           -60.49    -63.38   -2.89  O2
+  O[18O](g)       -63.19    -66.08   -2.89  O[18O]
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
diff --git a/ex21.out b/ex21.out
index 61315161..690b570f 100644
--- a/ex21.out
+++ b/ex21.out
@@ -141,7 +141,7 @@ H(0)          1.416e-25
 Na            1.000e-03
    Na+             1.000e-03   9.652e-04    -3.000    -3.015    -0.015     -1.48
 O(0)          0.000e+00
-   O2              0.000e+00   0.000e+00   -42.080   -42.080     0.000     30.40
+   O2              0.000e+00   0.000e+00   -42.063   -42.063     0.000     30.40
 
 ------------------------------Saturation indices-------------------------------
 
@@ -150,7 +150,7 @@ O(0)          0.000e+00
   H2(g)           -22.05    -25.15   -3.10  H2
   H2O(g)           -1.50     -0.00    1.50  H2O
   Halite           -7.60     -6.03    1.57  NaCl
-  O2(g)           -39.19    -42.08   -2.89  O2
+  O2(g)           -39.17    -42.06   -2.89  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -436,15 +436,15 @@ WARNING: USER_PUNCH: Headings count does not match number of calls to PUNCH.
 
                                        pH  =   7.600    
                                        pe  =  13.120      Equilibrium with O2(g)
-      Specific Conductance (µS/cm,  23°C)  = 29069
+      Specific Conductance (µS/cm,  23°C)  = 29103
                           Density (g/cm³)  =   1.01168
                                Volume (L)  =   0.20146
-                        Viscosity (mPa s)  =   0.96932
+                        Viscosity (mPa s)  =   0.96837
                         Activity of water  =   0.990
-                 Ionic strength (mol/kgw)  =   3.633e-01
+                 Ionic strength (mol/kgw)  =   3.657e-01
                        Mass of water (kg)  =   2.000e-01
-                    Total carbon (mol/kg)  =   4.811e-04
-                       Total CO2 (mol/kg)  =   4.811e-04
+                    Total carbon (mol/kg)  =   4.812e-04
+                       Total CO2 (mol/kg)  =   4.812e-04
                          Temperature (°C)  =  23.00
                   Electrical balance (eq)  =  -1.312e-04
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.10
@@ -457,93 +457,95 @@ WARNING: USER_PUNCH: Headings count does not match number of calls to PUNCH.
                                                Log       Log       Log    mole V
    Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
-   OH-             5.188e-07   3.419e-07    -6.285    -6.466    -0.181     -3.26
-   H+              3.237e-08   2.512e-08    -7.490    -7.600    -0.110      0.00
+   OH-             5.192e-07   3.419e-07    -6.285    -6.466    -0.181     -3.26
+   H+              3.238e-08   2.512e-08    -7.490    -7.600    -0.110      0.00
    H2O             5.551e+01   9.899e-01     1.744    -0.004     0.000     18.06
-C(4)          4.811e-04
-   HCO3-           3.911e-04   2.781e-04    -3.408    -3.556    -0.148     25.30
-   NaHCO3          3.292e-05   3.892e-05    -4.483    -4.410     0.073     31.75
-   MgHCO3+         2.266e-05   1.528e-05    -4.645    -4.816    -0.171      5.70
-   CO2             1.541e-05   1.628e-05    -4.812    -4.788     0.024     34.33
-   CaHCO3+         9.133e-06   6.615e-06    -5.039    -5.179    -0.140      9.83
-   CaCO3           4.998e-06   5.434e-06    -5.301    -5.265     0.036    -14.61
-   MgCO3           2.008e-06   2.184e-06    -5.697    -5.661     0.036    -17.09
-   CO3-2           1.949e-06   4.981e-07    -5.710    -6.303    -0.593     -1.75
-   SrHCO3+         7.330e-07   5.211e-07    -6.135    -6.283    -0.148     (0)  
-   KHCO3           1.261e-07   1.271e-07    -6.899    -6.896     0.003     41.01
-   SrCO3           3.617e-08   3.932e-08    -7.442    -7.405     0.036    -14.14
-   (CO2)2          4.185e-12   4.551e-12   -11.378   -11.342     0.036     68.67
+C(4)          4.812e-04
+   HCO3-           3.915e-04   2.782e-04    -3.407    -3.556    -0.148     25.30
+   NaHCO3          3.313e-05   3.921e-05    -4.480    -4.407     0.073     31.75
+   MgHCO3+         2.221e-05   1.497e-05    -4.654    -4.825    -0.171      5.70
+   CO2             1.541e-05   1.629e-05    -4.812    -4.788     0.024     34.33
+   CaHCO3+         9.143e-06   6.619e-06    -5.039    -5.179    -0.140      9.83
+   CaCO3           4.998e-06   5.437e-06    -5.301    -5.265     0.037    -14.61
+   MgCO3           1.966e-06   2.138e-06    -5.706    -5.670     0.037    -17.09
+   CO3-2           1.954e-06   4.983e-07    -5.709    -6.303    -0.593     -1.74
+   SrHCO3+         7.215e-07   5.127e-07    -6.142    -6.290    -0.148     (0)  
+   KHCO3           1.255e-07   1.265e-07    -6.901    -6.898     0.003     41.01
+   SrCO3           3.557e-08   3.869e-08    -7.449    -7.412     0.037    -14.14
+   (CO2)2          4.186e-12   4.554e-12   -11.378   -11.342     0.037     68.67
 Ca            2.580e-02
-   Ca+2            2.429e-02   6.749e-03    -1.615    -2.171    -0.556    -17.03
-   CaSO4           1.496e-03   1.626e-03    -2.825    -2.789     0.036      7.42
-   CaHCO3+         9.133e-06   6.615e-06    -5.039    -5.179    -0.140      9.83
-   CaCO3           4.998e-06   5.434e-06    -5.301    -5.265     0.036    -14.61
-   CaOH+           6.034e-08   4.414e-08    -7.219    -7.355    -0.136     (0)  
-   CaHSO4+         3.568e-10   2.610e-10    -9.448    -9.583    -0.136     (0)  
+   Ca+2            2.433e-02   6.751e-03    -1.614    -2.171    -0.557    -17.02
+   CaSO4           1.454e-03   1.509e-03    -2.837    -2.821     0.016      7.01
+   CaHCO3+         9.143e-06   6.619e-06    -5.039    -5.179    -0.140      9.83
+   CaCO3           4.998e-06   5.437e-06    -5.301    -5.265     0.037    -14.61
+   CaOH+           6.036e-08   4.416e-08    -7.219    -7.355    -0.136     (0)  
+   CaHSO4+         4.444e-10   3.251e-10    -9.352    -9.488    -0.136     (0)  
 Cl            3.000e-01
-   Cl-             3.000e-01   2.018e-01    -0.523    -0.695    -0.172     18.53
-   HCl             1.239e-09   1.768e-09    -8.907    -8.752     0.155     (0)  
+   Cl-             3.000e-01   2.017e-01    -0.523    -0.695    -0.172     18.53
+   HCl             1.235e-09   1.767e-09    -8.908    -8.753     0.156     (0)  
 H(0)          0.000e+00
-   H2              0.000e+00   0.000e+00   -44.617   -44.580     0.036     28.61
+   H2              0.000e+00   0.000e+00   -44.618   -44.581     0.037     28.61
 Hto           1.140e-09
    Hto             1.140e-09   1.140e-09    -8.943    -8.943     0.000     (0)  
 K             1.610e-03
-   K+              1.584e-03   1.057e-03    -2.800    -2.976    -0.176      9.40
-   KSO4-           2.634e-05   2.195e-05    -4.579    -4.659    -0.079     13.22
-   KHCO3           1.261e-07   1.271e-07    -6.899    -6.896     0.003     41.01
+   K+              1.577e-03   1.052e-03    -2.802    -2.978    -0.176      9.40
+   KSO4-           3.262e-05   2.720e-05    -4.486    -4.565    -0.079     31.55
+   KHCO3           1.255e-07   1.265e-07    -6.901    -6.898     0.003     41.01
 Mg            1.690e-02
-   Mg+2            1.548e-02   4.737e-03    -1.810    -2.325    -0.514    -20.64
-   MgSO4           1.371e-03   1.620e-03    -2.863    -2.790     0.073     -8.62
-   Mg(SO4)2-2      2.392e-05   7.620e-06    -4.621    -5.118    -0.497     27.97
-   MgHCO3+         2.266e-05   1.528e-05    -4.645    -4.816    -0.171      5.70
-   MgCO3           2.008e-06   2.184e-06    -5.697    -5.661     0.036    -17.09
-   MgOH+           7.694e-07   5.651e-07    -6.114    -6.248    -0.134     (0)  
+   Mg+2            1.517e-02   4.637e-03    -1.819    -2.334    -0.515    -20.64
+   MgSO4           1.669e-03   1.975e-03    -2.778    -2.704     0.073     -0.58
+   Mg(SO4)2-2      3.635e-05   1.156e-05    -4.440    -4.937    -0.497     46.00
+   MgHCO3+         2.221e-05   1.497e-05    -4.654    -4.825    -0.171      5.70
+   MgCO3           1.966e-06   2.138e-06    -5.706    -5.670     0.037    -17.09
+   MgOH+           7.536e-07   5.532e-07    -6.123    -6.257    -0.134     (0)  
 Na            2.400e-01
-   Na+             2.347e-01   1.701e-01    -0.629    -0.769    -0.140     -0.85
-   NaSO4-          5.251e-03   3.746e-03    -2.280    -2.426    -0.147      2.97
-   NaHCO3          3.292e-05   3.892e-05    -4.483    -4.410     0.073     31.75
-O(0)          2.438e-04
-   O2              1.219e-04   1.325e-04    -3.914    -3.878     0.036     30.24
+   Na+             2.365e-01   1.714e-01    -0.626    -0.766    -0.140     -0.85
+   NaSO4-          3.498e-03   2.521e-03    -2.456    -2.598    -0.142     20.13
+   NaHCO3          3.313e-05   3.921e-05    -4.480    -4.407     0.073     31.75
+   Na2SO4          1.599e-07   1.722e-07    -6.796    -6.764     0.032     48.97
+O(0)          2.437e-04
+   O2              1.218e-04   1.325e-04    -3.914    -3.878     0.037     30.24
 S(6)          1.410e-02
-   SO4-2           5.877e-03   1.376e-03    -2.231    -2.862    -0.631     32.29
-   NaSO4-          5.251e-03   3.746e-03    -2.280    -2.426    -0.147      2.97
-   CaSO4           1.496e-03   1.626e-03    -2.825    -2.789     0.036      7.42
-   MgSO4           1.371e-03   1.620e-03    -2.863    -2.790     0.073     -8.62
-   SrSO4           3.160e-05   3.436e-05    -4.500    -4.464     0.036     24.16
-   KSO4-           2.634e-05   2.195e-05    -4.579    -4.659    -0.079     13.22
-   Mg(SO4)2-2      2.392e-05   7.620e-06    -4.621    -5.118    -0.497     27.97
-   HSO4-           4.398e-09   3.217e-09    -8.357    -8.493    -0.136     40.64
-   CaHSO4+         3.568e-10   2.610e-10    -9.448    -9.583    -0.136     (0)  
+   SO4-2           7.335e-03   1.713e-03    -2.135    -2.766    -0.632     15.84
+   NaSO4-          3.498e-03   2.521e-03    -2.456    -2.598    -0.142     20.13
+   MgSO4           1.669e-03   1.975e-03    -2.778    -2.704     0.073     -0.58
+   CaSO4           1.454e-03   1.509e-03    -2.837    -2.821     0.016      7.01
+   SrSO4           3.868e-05   4.208e-05    -4.413    -4.376     0.037     24.16
+   Mg(SO4)2-2      3.635e-05   1.156e-05    -4.440    -4.937    -0.497     46.00
+   KSO4-           3.262e-05   2.720e-05    -4.486    -4.565    -0.079     31.55
+   Na2SO4          1.599e-07   1.722e-07    -6.796    -6.764     0.032     48.97
+   HSO4-           5.475e-09   4.005e-09    -8.262    -8.397    -0.136     40.64
+   CaHSO4+         4.444e-10   3.251e-10    -9.352    -9.488    -0.136     (0)  
 Sr            5.050e-04
-   Sr+2            4.726e-04   1.312e-04    -3.325    -3.882    -0.557    -16.75
-   SrSO4           3.160e-05   3.436e-05    -4.500    -4.464     0.036     24.16
-   SrHCO3+         7.330e-07   5.211e-07    -6.135    -6.283    -0.148     (0)  
-   SrCO3           3.617e-08   3.932e-08    -7.442    -7.405     0.036    -14.14
-   SrOH+           3.780e-10   2.652e-10    -9.422    -9.576    -0.154     (0)  
+   Sr+2            4.656e-04   1.290e-04    -3.332    -3.889    -0.557    -16.75
+   SrSO4           3.868e-05   4.208e-05    -4.413    -4.376     0.037     24.16
+   SrHCO3+         7.215e-07   5.127e-07    -6.142    -6.290    -0.148     (0)  
+   SrCO3           3.557e-08   3.869e-08    -7.449    -7.412     0.037    -14.14
+   SrOH+           3.720e-10   2.608e-10    -9.429    -9.584    -0.154     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(296 K,   1 atm)
 
-  Anhydrite        -0.78     -5.03   -4.26  CaSO4
+  Anhydrite        -0.65     -4.94   -4.28  CaSO4
   Aragonite        -0.15     -8.47   -8.32  CaCO3
-  Arcanite         -6.91     -8.81   -1.91  K2SO4
+  Arcanite         -6.82     -8.72   -1.91  K2SO4
   Calcite          -0.01     -8.47   -8.47  CaCO3
-  Celestite        -0.10     -6.74   -6.65  SrSO4
+  Celestite        -0.01     -6.66   -6.65  SrSO4
   CO2(g)           -3.34     -4.79   -1.44  CO2
-  Dolomite         -0.05    -17.10  -17.05  CaMg(CO3)2
-  Epsomite         -3.47     -5.22   -1.75  MgSO4:7H2O
-  Gypsum           -0.46     -5.04   -4.58  CaSO4:2H2O
+  Dolomite         -0.06    -17.11  -17.05  CaMg(CO3)2
+  Epsomite         -3.38     -5.13   -1.75  MgSO4:7H2O
+  Gypsum           -0.40     -4.95   -4.54  CaSO4:2H2O
   H2(g)           -41.48    -44.58   -3.10  H2
   H2O(g)           -1.56     -0.00    1.55  H2O
   Halite           -3.03     -1.46    1.57  NaCl
-  Hexahydrite      -3.64     -5.21   -1.57  MgSO4:6H2O
-  Kieserite        -4.02     -5.19   -1.17  MgSO4:H2O
-  Mirabilite       -3.12     -4.44   -1.33  Na2SO4:10H2O
+  Hexahydrite      -3.56     -5.13   -1.57  MgSO4:6H2O
+  Kieserite        -3.93     -5.10   -1.17  MgSO4:H2O
+  Mirabilite       -3.49     -4.34   -0.85  Na2SO4:10H2O
   O2(g)            -1.00     -3.88   -2.88  O2	 Pressure   0.1 atm, phi 1.000
-  Strontianite     -0.92    -10.18   -9.27  SrCO3
+  Strontianite     -0.92    -10.19   -9.27  SrCO3
   Sylvite          -4.56     -3.67    0.89  KCl
-  Thenardite       -4.11     -4.40   -0.29  Na2SO4
+  Thenardite       -4.98     -4.30    0.68  Na2SO4
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
diff --git a/ex22.out b/ex22.out
index 09fbe689..9f41fbdd 100644
--- a/ex22.out
+++ b/ex22.out
@@ -102,7 +102,7 @@ Initial solution 1.
 H(0)          1.416e-25
    H2              7.079e-26   7.079e-26   -25.150   -25.150     0.000     28.61
 O(0)          0.000e+00
-   O2              0.000e+00   0.000e+00   -42.080   -42.080     0.000     30.40
+   O2              0.000e+00   0.000e+00   -42.063   -42.063     0.000     30.40
 
 ------------------------------Saturation indices-------------------------------
 
@@ -110,7 +110,7 @@ O(0)          0.000e+00
 
   H2(g)           -22.05    -25.15   -3.10  H2
   H2O(g)           -1.50      0.00    1.50  H2O
-  O2(g)           -39.19    -42.08   -2.89  O2
+  O2(g)           -39.17    -42.06   -2.89  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -187,10 +187,10 @@ H2O(g)            -1.50   3.143e-02  1.000   0.000e+00   1.285e-03   1.285e-03
    OH-             1.013e-07   1.012e-07    -6.995    -6.995    -0.000     -4.14
    H+              1.000e-07   1.000e-07    -7.000    -7.000    -0.000      0.00
    H2O             5.551e+01   1.000e+00     1.744    -0.000     0.000     18.07
-H(0)          1.140e-39
-   H2              5.700e-40   5.700e-40   -39.244   -39.244     0.000     28.61
-O(0)          2.566e-14
-   O2              1.283e-14   1.283e-14   -13.892   -13.892     0.000     30.40
+H(0)          1.141e-39
+   H2              5.707e-40   5.707e-40   -39.244   -39.244     0.000     28.61
+O(0)          2.665e-14
+   O2              1.332e-14   1.332e-14   -13.875   -13.875     0.000     30.40
 
 ------------------------------Saturation indices-------------------------------
 
@@ -198,7 +198,7 @@ O(0)          2.566e-14
 
   H2(g)           -36.14    -39.24   -3.10  H2
   H2O(g)           -1.50     -0.00    1.50  H2O	 Pressure   0.0 atm, phi 1.000
-  O2(g)           -11.00    -13.89   -2.89  O2
+  O2(g)           -10.98    -13.88   -2.89  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -246,7 +246,7 @@ H2O(g)            -1.45   3.586e-02  0.878   1.285e-03   1.587e-03   3.014e-04
 ----------------------------Description of solution----------------------------
 
                                        pH  =   3.368      Charge balance
-                                       pe  =  14.672      Adjusted to redox equilibrium
+                                       pe  =  14.669      Adjusted to redox equilibrium
       Specific Conductance (µS/cm,  25°C)  = 164
                           Density (g/cm³)  =   1.00156
                                Volume (L)  =   1.01670
@@ -273,24 +273,24 @@ H2O(g)            -1.45   3.586e-02  0.878   1.285e-03   1.587e-03   3.014e-04
    OH-             2.430e-11   2.372e-11   -10.614   -10.625    -0.010     -4.07
    H2O             5.551e+01   9.930e-01     1.744    -0.003     0.000     18.06
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -120.321  -120.321     0.000     35.47
+   CH4             0.000e+00   0.000e+00  -120.297  -120.297     0.000     35.47
 C(4)          4.161e-01
    CO2             4.095e-01   4.096e-01    -0.388    -0.388     0.000     34.43
    (CO2)2          3.079e-03   3.079e-03    -2.512    -2.512     0.000     68.85
    HCO3-           4.384e-04   4.282e-04    -3.358    -3.368    -0.010     24.61
    CO3-2           5.227e-11   4.754e-11   -10.282   -10.323    -0.041     -3.86
-H(0)          1.160e-39
-   H2              5.798e-40   5.798e-40   -39.237   -39.237     0.000     28.60
-O(0)          2.383e-14
-   O2              1.191e-14   1.192e-14   -13.924   -13.924     0.000     30.38
+H(0)          1.176e-39
+   H2              5.878e-40   5.879e-40   -39.231   -39.231     0.000     28.60
+O(0)          2.413e-14
+   O2              1.206e-14   1.207e-14   -13.919   -13.918     0.000     30.38
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,  13 atm)
 
-  CH4(g)         -117.51   -120.32   -2.81  CH4
+  CH4(g)         -117.49   -120.30   -2.81  CH4
   CO2(g)            1.09     -0.39   -1.48  CO2	 Pressure  13.2 atm, phi 0.928
-  H2(g)           -36.13    -39.24   -3.11  H2
+  H2(g)           -36.12    -39.23   -3.11  H2
   H2O(g)           -1.50     -0.00    1.50  H2O	 Pressure   0.0 atm, phi 0.878
   O2(g)           -11.02    -13.92   -2.90  O2
 
@@ -340,7 +340,7 @@ H2O(g)            -1.38   4.125e-02  0.766   1.587e-03   1.998e-03   4.108e-04
 ----------------------------Description of solution----------------------------
 
                                        pH  =   3.241      Charge balance
-                                       pe  =  14.793      Adjusted to redox equilibrium
+                                       pe  =  14.799      Adjusted to redox equilibrium
       Specific Conductance (µS/cm,  25°C)  = 216
                           Density (g/cm³)  =   1.00523
                                Volume (L)  =   1.02762
@@ -367,26 +367,26 @@ H2O(g)            -1.38   4.125e-02  0.766   1.587e-03   1.998e-03   4.108e-04
    OH-             1.829e-11   1.779e-11   -10.738   -10.750    -0.012     -4.02
    H2O             5.551e+01   9.874e-01     1.744    -0.006     0.000     18.05
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -120.022  -120.022     0.000     35.49
+   CH4             0.000e+00   0.000e+00  -120.071  -120.071     0.000     35.49
 C(4)          7.506e-01
    CO2             7.304e-01   7.304e-01    -0.136    -0.136     0.000     34.42
    (CO2)2          9.792e-03   9.794e-03    -2.009    -2.009     0.000     68.84
    HCO3-           5.901e-04   5.742e-04    -3.229    -3.241    -0.012     24.66
    CO3-2           5.380e-11   4.823e-11   -10.269   -10.317    -0.047     -3.73
-H(0)          1.177e-39
-   H2              5.884e-40   5.885e-40   -39.230   -39.230     0.000     28.59
-O(0)          2.227e-14
-   O2              1.114e-14   1.114e-14   -13.953   -13.953     0.000     30.36
+H(0)          1.144e-39
+   H2              5.721e-40   5.721e-40   -39.243   -39.243     0.000     28.59
+O(0)          2.453e-14
+   O2              1.227e-14   1.227e-14   -13.911   -13.911     0.000     30.36
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,  26 atm)
 
-  CH4(g)         -117.20   -120.02   -2.82  CH4
+  CH4(g)         -117.25   -120.07   -2.82  CH4
   CO2(g)            1.35     -0.14   -1.48  CO2	 Pressure  25.8 atm, phi 0.862
-  H2(g)           -36.12    -39.23   -3.11  H2
+  H2(g)           -36.13    -39.24   -3.11  H2
   H2O(g)           -1.50     -0.01    1.49  H2O	 Pressure   0.0 atm, phi 0.766
-  O2(g)           -11.05    -13.95   -2.91  O2
+  O2(g)           -11.01    -13.91   -2.91  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -434,7 +434,7 @@ H2O(g)            -1.32   4.764e-02  0.666   1.998e-03   2.555e-03   5.569e-04
 ----------------------------Description of solution----------------------------
 
                                        pH  =   3.178      Charge balance
-                                       pe  =  14.865      Adjusted to redox equilibrium
+                                       pe  =  14.836      Adjusted to redox equilibrium
       Specific Conductance (µS/cm,  25°C)  = 245
                           Density (g/cm³)  =   1.00802
                                Volume (L)  =   1.03574
@@ -461,26 +461,26 @@ H2O(g)            -1.32   4.764e-02  0.666   1.998e-03   2.555e-03   5.569e-04
    OH-             1.595e-11   1.548e-11   -10.797   -10.810    -0.013     -3.98
    H2O             5.551e+01   9.832e-01     1.744    -0.007     0.000     18.04
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -119.972  -119.972     0.000     35.51
+   CH4             0.000e+00   0.000e+00  -119.741  -119.741     0.000     35.51
 C(4)          1.002e+00
    CO2             9.669e-01   9.670e-01    -0.015    -0.015     0.000     34.42
    (CO2)2          1.716e-02   1.717e-02    -1.765    -1.765     0.000     68.83
    HCO3-           6.833e-04   6.636e-04    -3.165    -3.178    -0.013     24.70
    CO3-2           5.494e-11   4.887e-11   -10.260   -10.311    -0.051     -3.61
-H(0)          1.117e-39
-   H2              5.584e-40   5.585e-40   -39.253   -39.253     0.000     28.59
-O(0)          2.393e-14
-   O2              1.197e-14   1.197e-14   -13.922   -13.922     0.000     30.35
+H(0)          1.275e-39
+   H2              6.377e-40   6.378e-40   -39.195   -39.195     0.000     28.59
+O(0)          1.910e-14
+   O2              9.552e-15   9.554e-15   -14.020   -14.020     0.000     30.35
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,  37 atm)
 
-  CH4(g)         -117.15   -119.97   -2.82  CH4
+  CH4(g)         -116.92   -119.74   -2.82  CH4
   CO2(g)            1.48     -0.01   -1.49  CO2	 Pressure  37.3 atm, phi 0.803
-  H2(g)           -36.13    -39.25   -3.12  H2
+  H2(g)           -36.08    -39.20   -3.12  H2
   H2O(g)           -1.50     -0.01    1.49  H2O	 Pressure   0.0 atm, phi 0.666
-  O2(g)           -11.01    -13.92   -2.91  O2
+  O2(g)           -11.11    -14.02   -2.91  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -528,7 +528,7 @@ H2O(g)            -1.26   5.498e-02  0.580   2.555e-03   3.300e-03   7.455e-04
 ----------------------------Description of solution----------------------------
 
                                        pH  =   3.142      Charge balance
-                                       pe  =  14.877      Adjusted to redox equilibrium
+                                       pe  =  14.906      Adjusted to redox equilibrium
       Specific Conductance (µS/cm,  25°C)  = 263
                           Density (g/cm³)  =   1.01002
                                Volume (L)  =   1.04130
@@ -555,26 +555,26 @@ H2O(g)            -1.26   5.498e-02  0.580   2.555e-03   3.300e-03   7.455e-04
    OH-             1.480e-11   1.435e-11   -10.830   -10.843    -0.013     -3.94
    H2O             5.551e+01   9.804e-01     1.744    -0.009     0.000     18.03
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -119.727  -119.727     0.000     35.52
+   CH4             0.000e+00   0.000e+00  -119.955  -119.955     0.000     35.52
 C(4)          1.177e+00
    CO2             1.129e+00   1.129e+00     0.053     0.053     0.000     34.41
    (CO2)2          2.341e-02   2.341e-02    -1.631    -1.631     0.000     68.82
    HCO3-           7.422e-04   7.200e-04    -3.129    -3.143    -0.013     24.73
    CO3-2           5.582e-11   4.942e-11   -10.253   -10.306    -0.053     -3.52
-H(0)          1.226e-39
-   H2              6.128e-40   6.130e-40   -39.213   -39.213     0.000     28.58
-O(0)          1.936e-14
-   O2              9.678e-15   9.679e-15   -14.014   -14.014     0.000     30.33
+H(0)          1.075e-39
+   H2              5.374e-40   5.375e-40   -39.270   -39.270     0.000     28.58
+O(0)          2.620e-14
+   O2              1.310e-14   1.310e-14   -13.883   -13.883     0.000     30.33
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,  47 atm)
 
-  CH4(g)         -116.90   -119.73   -2.83  CH4
+  CH4(g)         -117.12   -119.95   -2.83  CH4
   CO2(g)            1.55      0.05   -1.50  CO2	 Pressure  47.0 atm, phi 0.753
-  H2(g)           -36.09    -39.21   -3.12  H2
+  H2(g)           -36.15    -39.27   -3.12  H2
   H2O(g)           -1.50     -0.01    1.49  H2O	 Pressure   0.1 atm, phi 0.580
-  O2(g)           -11.10    -14.01   -2.92  O2
+  O2(g)           -10.97    -13.88   -2.92  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -622,7 +622,7 @@ H2O(g)            -1.20   6.307e-02  0.507   3.300e-03   4.278e-03   9.775e-04
 ----------------------------Description of solution----------------------------
 
                                        pH  =   3.122      Charge balance
-                                       pe  =  14.890      Adjusted to redox equilibrium
+                                       pe  =  14.936      Adjusted to redox equilibrium
       Specific Conductance (µS/cm,  25°C)  = 273
                           Density (g/cm³)  =   1.01134
                                Volume (L)  =   1.04476
@@ -649,26 +649,26 @@ H2O(g)            -1.20   6.307e-02  0.507   3.300e-03   4.278e-03   9.775e-04
    OH-             1.421e-11   1.376e-11   -10.848   -10.861    -0.014     -3.91
    H2O             5.551e+01   9.786e-01     1.744    -0.009     0.000     18.03
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -119.630  -119.630     0.000     35.53
+   CH4             0.000e+00   0.000e+00  -120.002  -120.002     0.000     35.53
 C(4)          1.288e+00
    CO2             1.232e+00   1.232e+00     0.090     0.091     0.000     34.41
    (CO2)2          2.784e-02   2.785e-02    -1.555    -1.555     0.000     68.82
    HCO3-           7.783e-04   7.545e-04    -3.109    -3.122    -0.014     24.76
    CO3-2           5.646e-11   4.985e-11   -10.248   -10.302    -0.054     -3.44
-H(0)          1.260e-39
-   H2              6.298e-40   6.299e-40   -39.201   -39.201     0.000     28.58
-O(0)          1.797e-14
-   O2              8.983e-15   8.984e-15   -14.047   -14.047     0.000     30.32
+H(0)          1.017e-39
+   H2              5.084e-40   5.085e-40   -39.294   -39.294     0.000     28.58
+O(0)          2.870e-14
+   O2              1.435e-14   1.435e-14   -13.843   -13.843     0.000     30.32
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,  55 atm)
 
-  CH4(g)         -116.79   -119.63   -2.84  CH4
+  CH4(g)         -117.17   -120.00   -2.84  CH4
   CO2(g)            1.59      0.09   -1.50  CO2	 Pressure  54.7 atm, phi 0.713
-  H2(g)           -36.07    -39.20   -3.13  H2
+  H2(g)           -36.17    -39.29   -3.13  H2
   H2O(g)           -1.50     -0.01    1.49  H2O	 Pressure   0.1 atm, phi 0.507
-  O2(g)           -11.13    -14.05   -2.92  O2
+  O2(g)           -10.92    -13.84   -2.92  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -716,7 +716,7 @@ H2O(g)            -1.15   7.157e-02  0.448   4.278e-03   5.528e-03   1.251e-03
 ----------------------------Description of solution----------------------------
 
                                        pH  =   3.111      Charge balance
-                                       pe  =  14.943      Adjusted to redox equilibrium
+                                       pe  =  14.941      Adjusted to redox equilibrium
       Specific Conductance (µS/cm,  25°C)  = 279
                           Density (g/cm³)  =   1.01215
                                Volume (L)  =   1.04668
@@ -743,26 +743,26 @@ H2O(g)            -1.15   7.157e-02  0.448   4.278e-03   5.528e-03   1.251e-03
    OH-             1.390e-11   1.347e-11   -10.857   -10.871    -0.014     -3.89
    H2O             5.551e+01   9.775e-01     1.744    -0.010     0.000     18.02
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -119.948  -119.948     0.000     35.54
+   CH4             0.000e+00   0.000e+00  -119.937  -119.937     0.000     35.54
 C(4)          1.352e+00
    CO2             1.290e+00   1.290e+00     0.111     0.111     0.000     34.40
    (CO2)2          3.055e-02   3.055e-02    -1.515    -1.515     0.000     68.81
    HCO3-           7.989e-04   7.741e-04    -3.098    -3.111    -0.014     24.77
    CO3-2           5.690e-11   5.016e-11   -10.245   -10.300    -0.055     -3.39
-H(0)          1.032e-39
-   H2              5.158e-40   5.159e-40   -39.288   -39.287     0.000     28.58
-O(0)          2.643e-14
-   O2              1.321e-14   1.322e-14   -13.879   -13.879     0.000     30.31
+H(0)          1.038e-39
+   H2              5.192e-40   5.192e-40   -39.285   -39.285     0.000     28.58
+O(0)          2.715e-14
+   O2              1.358e-14   1.358e-14   -13.867   -13.867     0.000     30.31
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,  60 atm)
 
-  CH4(g)         -117.11   -119.95   -2.84  CH4
+  CH4(g)         -117.10   -119.94   -2.84  CH4
   CO2(g)            1.62      0.11   -1.50  CO2	 Pressure  60.2 atm, phi 0.685
-  H2(g)           -36.16    -39.29   -3.13  H2
+  H2(g)           -36.15    -39.28   -3.13  H2
   H2O(g)           -1.49     -0.01    1.48  H2O	 Pressure   0.1 atm, phi 0.448
-  O2(g)           -10.95    -13.88   -2.92  O2
+  O2(g)           -10.94    -13.87   -2.92  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -810,7 +810,7 @@ H2O(g)            -1.10   8.014e-02  0.401   5.528e-03   7.089e-03   1.561e-03
 ----------------------------Description of solution----------------------------
 
                                        pH  =   3.105      Charge balance
-                                       pe  =  14.977      Adjusted to redox equilibrium
+                                       pe  =  14.961      Adjusted to redox equilibrium
       Specific Conductance (µS/cm,  25°C)  = 282
                           Density (g/cm³)  =   1.01257
                                Volume (L)  =   1.04759
@@ -837,26 +837,26 @@ H2O(g)            -1.10   8.014e-02  0.401   5.528e-03   7.089e-03   1.561e-03
    OH-             1.376e-11   1.333e-11   -10.861   -10.875    -0.014     -3.88
    H2O             5.551e+01   9.770e-01     1.744    -0.010     0.000     18.02
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -120.171  -120.171     0.000     35.54
+   CH4             0.000e+00   0.000e+00  -120.043  -120.043     0.000     35.54
 C(4)          1.384e+00
    CO2             1.319e+00   1.319e+00     0.120     0.120     0.000     34.40
    (CO2)2          3.193e-02   3.194e-02    -1.496    -1.496     0.000     68.81
    HCO3-           8.092e-04   7.839e-04    -3.092    -3.106    -0.014     24.78
    CO3-2           5.716e-11   5.035e-11   -10.243   -10.298    -0.055     -3.36
-H(0)          8.998e-40
-   H2              4.499e-40   4.500e-40   -39.347   -39.347     0.000     28.58
-O(0)          3.445e-14
-   O2              1.723e-14   1.723e-14   -13.764   -13.764     0.000     30.31
+H(0)          9.686e-40
+   H2              4.843e-40   4.844e-40   -39.315   -39.315     0.000     28.58
+O(0)          3.095e-14
+   O2              1.548e-14   1.548e-14   -13.810   -13.810     0.000     30.31
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,  64 atm)
 
-  CH4(g)         -117.33   -120.17   -2.84  CH4
+  CH4(g)         -117.20   -120.04   -2.84  CH4
   CO2(g)            1.63      0.12   -1.51  CO2	 Pressure  63.5 atm, phi 0.667
-  H2(g)           -36.21    -39.35   -3.13  H2
+  H2(g)           -36.18    -39.31   -3.13  H2
   H2O(g)           -1.49     -0.01    1.48  H2O	 Pressure   0.1 atm, phi 0.401
-  O2(g)           -10.84    -13.76   -2.93  O2
+  O2(g)           -10.88    -13.81   -2.93  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -904,7 +904,7 @@ H2O(g)            -1.05   8.845e-02  0.364   7.089e-03   8.995e-03   1.905e-03
 ----------------------------Description of solution----------------------------
 
                                        pH  =   3.103      Charge balance
-                                       pe  =  14.980      Adjusted to redox equilibrium
+                                       pe  =  14.949      Adjusted to redox equilibrium
       Specific Conductance (µS/cm,  25°C)  = 283
                           Density (g/cm³)  =   1.01273
                                Volume (L)  =   1.04788
@@ -931,26 +931,26 @@ H2O(g)            -1.05   8.845e-02  0.364   7.089e-03   8.995e-03   1.905e-03
    OH-             1.372e-11   1.328e-11   -10.863   -10.877    -0.014     -3.87
    H2O             5.551e+01   9.768e-01     1.744    -0.010     0.000     18.02
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -120.173  -120.173     0.000     35.54
+   CH4             0.000e+00   0.000e+00  -119.926  -119.926     0.000     35.54
 C(4)          1.395e+00
    CO2             1.329e+00   1.330e+00     0.124     0.124     0.000     34.40
    (CO2)2          3.244e-02   3.245e-02    -1.489    -1.489     0.000     68.81
    HCO3-           8.131e-04   7.876e-04    -3.090    -3.104    -0.014     24.79
    CO3-2           5.727e-11   5.043e-11   -10.242   -10.297    -0.055     -3.35
-H(0)          8.956e-40
-   H2              4.478e-40   4.479e-40   -39.349   -39.349     0.000     28.58
-O(0)          3.466e-14
-   O2              1.733e-14   1.733e-14   -13.761   -13.761     0.000     30.31
+H(0)          1.032e-39
+   H2              5.162e-40   5.163e-40   -39.287   -39.287     0.000     28.58
+O(0)          2.715e-14
+   O2              1.358e-14   1.358e-14   -13.867   -13.867     0.000     30.31
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,  65 atm)
 
-  CH4(g)         -117.33   -120.17   -2.84  CH4
+  CH4(g)         -117.08   -119.93   -2.84  CH4
   CO2(g)            1.63      0.12   -1.51  CO2	 Pressure  65.0 atm, phi 0.658
-  H2(g)           -36.22    -39.35   -3.13  H2
+  H2(g)           -36.15    -39.29   -3.13  H2
   H2O(g)           -1.49     -0.01    1.48  H2O	 Pressure   0.1 atm, phi 0.364
-  O2(g)           -10.83    -13.76   -2.93  O2
+  O2(g)           -10.94    -13.87   -2.93  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -998,7 +998,7 @@ H2O(g)            -1.02   9.646e-02  0.334   8.995e-03   1.127e-02   2.272e-03
 ----------------------------Description of solution----------------------------
 
                                        pH  =   3.103      Charge balance
-                                       pe  =  14.928      Adjusted to redox equilibrium
+                                       pe  =  14.917      Adjusted to redox equilibrium
       Specific Conductance (µS/cm,  25°C)  = 283
                           Density (g/cm³)  =   1.01275
                                Volume (L)  =   1.04787
@@ -1025,26 +1025,26 @@ H2O(g)            -1.02   9.646e-02  0.334   8.995e-03   1.127e-02   2.272e-03
    OH-             1.371e-11   1.328e-11   -10.863   -10.877    -0.014     -3.87
    H2O             5.551e+01   9.768e-01     1.744    -0.010     0.000     18.02
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -119.759  -119.759     0.000     35.54
+   CH4             0.000e+00   0.000e+00  -119.669  -119.669     0.000     35.54
 C(4)          1.396e+00
    CO2             1.330e+00   1.331e+00     0.124     0.124     0.000     34.40
    (CO2)2          3.249e-02   3.250e-02    -1.488    -1.488     0.000     68.81
    HCO3-           8.134e-04   7.880e-04    -3.090    -3.103    -0.014     24.79
    CO3-2           5.728e-11   5.044e-11   -10.242   -10.297    -0.055     -3.34
-H(0)          1.136e-39
-   H2              5.681e-40   5.682e-40   -39.246   -39.245     0.000     28.58
-O(0)          2.152e-14
-   O2              1.076e-14   1.076e-14   -13.968   -13.968     0.000     30.31
+H(0)          1.197e-39
+   H2              5.985e-40   5.986e-40   -39.223   -39.223     0.000     28.58
+O(0)          2.019e-14
+   O2              1.010e-14   1.010e-14   -13.996   -13.996     0.000     30.31
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,  65 atm)
 
-  CH4(g)         -116.92   -119.76   -2.84  CH4
+  CH4(g)         -116.83   -119.67   -2.84  CH4
   CO2(g)            1.63      0.12   -1.51  CO2	 Pressure  65.1 atm, phi 0.657
-  H2(g)           -36.11    -39.25   -3.13  H2
+  H2(g)           -36.09    -39.22   -3.13  H2
   H2O(g)           -1.49     -0.01    1.48  H2O	 Pressure   0.1 atm, phi 0.334
-  O2(g)           -11.04    -13.97   -2.93  O2
+  O2(g)           -11.07    -14.00   -2.93  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -1092,7 +1092,7 @@ H2O(g)            -0.98   1.051e-01  0.306   1.127e-02   1.389e-02   2.628e-03
 ----------------------------Description of solution----------------------------
 
                                        pH  =   3.103      Charge balance
-                                       pe  =  14.901      Adjusted to redox equilibrium
+                                       pe  =  14.892      Adjusted to redox equilibrium
       Specific Conductance (µS/cm,  25°C)  = 283
                           Density (g/cm³)  =   1.01275
                                Volume (L)  =   1.04780
@@ -1119,26 +1119,26 @@ H2O(g)            -0.98   1.051e-01  0.306   1.127e-02   1.389e-02   2.628e-03
    OH-             1.371e-11   1.328e-11   -10.863   -10.877    -0.014     -3.87
    H2O             5.551e+01   9.768e-01     1.744    -0.010     0.000     18.02
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -119.538  -119.538     0.000     35.54
+   CH4             0.000e+00   0.000e+00  -119.469  -119.469     0.000     35.54
 C(4)          1.396e+00
    CO2             1.330e+00   1.330e+00     0.124     0.124     0.000     34.40
    (CO2)2          3.246e-02   3.247e-02    -1.489    -1.489     0.000     68.81
    HCO3-           8.133e-04   7.878e-04    -3.090    -3.104    -0.014     24.79
    CO3-2           5.728e-11   5.044e-11   -10.242   -10.297    -0.055     -3.34
-H(0)          1.291e-39
-   H2              6.453e-40   6.454e-40   -39.190   -39.190     0.000     28.58
-O(0)          1.668e-14
-   O2              8.341e-15   8.343e-15   -14.079   -14.079     0.000     30.31
+H(0)          1.343e-39
+   H2              6.715e-40   6.716e-40   -39.173   -39.173     0.000     28.58
+O(0)          1.604e-14
+   O2              8.019e-15   8.021e-15   -14.096   -14.096     0.000     30.31
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,  65 atm)
 
-  CH4(g)         -116.70   -119.54   -2.84  CH4
+  CH4(g)         -116.63   -119.47   -2.84  CH4
   CO2(g)            1.63      0.12   -1.51  CO2	 Pressure  65.1 atm, phi 0.657
-  H2(g)           -36.06    -39.19   -3.13  H2
+  H2(g)           -36.04    -39.17   -3.13  H2
   H2O(g)           -1.49     -0.01    1.48  H2O	 Pressure   0.1 atm, phi 0.306
-  O2(g)           -11.15    -14.08   -2.93  O2
+  O2(g)           -11.17    -14.10   -2.93  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -1186,7 +1186,7 @@ H2O(g)            -0.94   1.145e-01  0.281   1.389e-02   1.691e-02   3.018e-03
 ----------------------------Description of solution----------------------------
 
                                        pH  =   3.103      Charge balance
-                                       pe  =  14.638      Adjusted to redox equilibrium
+                                       pe  =  14.826      Adjusted to redox equilibrium
       Specific Conductance (µS/cm,  25°C)  = 283
                           Density (g/cm³)  =   1.01273
                                Volume (L)  =   1.04770
@@ -1200,7 +1200,7 @@ H2O(g)            -0.94   1.145e-01  0.281   1.389e-02   1.691e-02   3.018e-03
                            Pressure (atm)  = 65.17
                   Electrical balance (eq)  =  -1.216e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  47
+                               Iterations  =  46
                                   Total H  = 1.109786e+02
                                   Total O  = 5.827687e+01
 
@@ -1213,26 +1213,26 @@ H2O(g)            -0.94   1.145e-01  0.281   1.389e-02   1.691e-02   3.018e-03
    OH-             1.372e-11   1.328e-11   -10.863   -10.877    -0.014     -3.87
    H2O             5.551e+01   9.768e-01     1.744    -0.010     0.000     18.02
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -117.437  -117.437     0.000     35.54
+   CH4             0.000e+00   0.000e+00  -118.942  -118.941     0.000     35.54
 C(4)          1.394e+00
    CO2             1.329e+00   1.329e+00     0.123     0.123     0.000     34.40
    (CO2)2          3.240e-02   3.241e-02    -1.489    -1.489     0.000     68.81
    HCO3-           8.129e-04   7.875e-04    -3.090    -3.104    -0.014     24.79
    CO3-2           5.727e-11   5.044e-11   -10.242   -10.297    -0.055     -3.34
-H(0)          4.327e-39
-   H2              2.163e-39   2.164e-39   -38.665   -38.665     0.000     28.58
-O(0)          1.484e-15
-   O2              7.422e-16   7.423e-16   -15.129   -15.129     0.000     30.31
+H(0)          1.820e-39
+   H2              9.101e-40   9.102e-40   -39.041   -39.041     0.000     28.58
+O(0)          8.733e-15
+   O2              4.366e-15   4.367e-15   -14.360   -14.360     0.000     30.31
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,  65 atm)
 
-  CH4(g)         -114.59   -117.44   -2.84  CH4
+  CH4(g)         -116.10   -118.94   -2.84  CH4
   CO2(g)            1.63      0.12   -1.51  CO2	 Pressure  65.1 atm, phi 0.657
-  H2(g)           -35.53    -38.66   -3.13  H2
+  H2(g)           -35.91    -39.04   -3.13  H2
   H2O(g)           -1.49     -0.01    1.48  H2O	 Pressure   0.1 atm, phi 0.281
-  O2(g)           -12.20    -15.13   -2.93  O2
+  O2(g)           -11.43    -14.36   -2.93  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -1280,7 +1280,7 @@ H2O(g)            -0.90   1.248e-01  0.258   1.691e-02   2.036e-02   3.449e-03
 ----------------------------Description of solution----------------------------
 
                                        pH  =   3.104      Charge balance
-                                       pe  =   2.312      Adjusted to redox equilibrium
+                                       pe  =   2.525      Adjusted to redox equilibrium
       Specific Conductance (µS/cm,  25°C)  = 283
                           Density (g/cm³)  =   1.01271
                                Volume (L)  =   1.04756
@@ -1294,7 +1294,7 @@ H2O(g)            -0.90   1.248e-01  0.258   1.691e-02   2.036e-02   3.449e-03
                            Pressure (atm)  = 65.15
                   Electrical balance (eq)  =  -1.216e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  58
+                               Iterations  =  65
                                   Total H  = 1.109717e+02
                                   Total O  = 5.826914e+01
 
@@ -1306,27 +1306,27 @@ H2O(g)            -0.90   1.248e-01  0.258   1.691e-02   2.036e-02   3.449e-03
    H+              8.123e-04   7.877e-04    -3.090    -3.104    -0.013      0.00
    OH-             1.373e-11   1.329e-11   -10.862   -10.876    -0.014     -3.87
    H2O             5.551e+01   9.769e-01     1.744    -0.010     0.000     18.02
-C(-4)         1.454e-19
-   CH4             1.454e-19   1.455e-19   -18.837   -18.837     0.000     35.54
+C(-4)         2.885e-21
+   CH4             2.885e-21   2.886e-21   -20.540   -20.540     0.000     35.54
 C(4)          1.392e+00
    CO2             1.327e+00   1.327e+00     0.123     0.123     0.000     34.40
    (CO2)2          3.231e-02   3.232e-02    -1.491    -1.491     0.000     68.81
    HCO3-           8.123e-04   7.869e-04    -3.090    -3.104    -0.014     24.79
    CO3-2           5.727e-11   5.044e-11   -10.242   -10.297    -0.055     -3.34
-H(0)          1.933e-14
-   H2              9.667e-15   9.669e-15   -14.015   -14.015     0.000     28.58
+H(0)          7.256e-15
+   H2              3.628e-15   3.629e-15   -14.440   -14.440     0.000     28.58
 O(0)          0.000e+00
-   O2              0.000e+00   0.000e+00   -64.430   -64.430     0.000     30.31
+   O2              0.000e+00   0.000e+00   -63.561   -63.561     0.000     30.31
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,  65 atm)
 
-  CH4(g)          -15.99    -18.84   -2.84  CH4
+  CH4(g)          -17.70    -20.54   -2.84  CH4
   CO2(g)            1.63      0.12   -1.51  CO2	 Pressure  65.0 atm, phi 0.656
-  H2(g)           -10.88    -14.01   -3.13  H2
+  H2(g)           -11.31    -14.44   -3.13  H2
   H2O(g)           -1.49     -0.01    1.48  H2O	 Pressure   0.1 atm, phi 0.258
-  O2(g)           -61.50    -64.43   -2.93  O2
+  O2(g)           -60.63    -63.56   -2.93  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -1374,7 +1374,7 @@ H2O(g)            -0.87   1.359e-01  0.237   2.036e-02   2.428e-02   3.919e-03
 ----------------------------Description of solution----------------------------
 
                                        pH  =   3.104      Charge balance
-                                       pe  =  14.806      Adjusted to redox equilibrium
+                                       pe  =  14.801      Adjusted to redox equilibrium
       Specific Conductance (µS/cm,  25°C)  = 283
                           Density (g/cm³)  =   1.01269
                                Volume (L)  =   1.04741
@@ -1388,7 +1388,7 @@ H2O(g)            -0.87   1.359e-01  0.237   2.036e-02   2.428e-02   3.919e-03
                            Pressure (atm)  = 65.14
                   Electrical balance (eq)  =  -1.216e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  60
+                               Iterations  =  55
                                   Total H  = 1.109639e+02
                                   Total O  = 5.826024e+01
 
@@ -1401,26 +1401,26 @@ H2O(g)            -0.87   1.359e-01  0.237   2.036e-02   2.428e-02   3.919e-03
    OH-             1.374e-11   1.331e-11   -10.862   -10.876    -0.014     -3.87
    H2O             5.551e+01   9.769e-01     1.744    -0.010     0.000     18.02
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -118.793  -118.793     0.000     35.54
+   CH4             0.000e+00   0.000e+00  -118.750  -118.750     0.000     35.54
 C(4)          1.390e+00
    CO2             1.325e+00   1.325e+00     0.122     0.122     0.000     34.40
    (CO2)2          3.221e-02   3.221e-02    -1.492    -1.492     0.000     68.81
    HCO3-           8.116e-04   7.863e-04    -3.091    -3.104    -0.014     24.79
    CO3-2           5.727e-11   5.044e-11   -10.242   -10.297    -0.055     -3.34
-H(0)          1.984e-39
-   H2              9.922e-40   9.923e-40   -39.003   -39.003     0.000     28.58
-O(0)          7.060e-15
-   O2              3.530e-15   3.531e-15   -14.452   -14.452     0.000     30.31
+H(0)          2.034e-39
+   H2              1.017e-39   1.017e-39   -38.993   -38.993     0.000     28.58
+O(0)          6.992e-15
+   O2              3.496e-15   3.497e-15   -14.456   -14.456     0.000     30.31
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,  65 atm)
 
-  CH4(g)         -115.95   -118.79   -2.84  CH4
+  CH4(g)         -115.91   -118.75   -2.84  CH4
   CO2(g)            1.63      0.12   -1.51  CO2	 Pressure  65.0 atm, phi 0.655
-  H2(g)           -35.87    -39.00   -3.13  H2
+  H2(g)           -35.86    -38.99   -3.13  H2
   H2O(g)           -1.49     -0.01    1.48  H2O	 Pressure   0.1 atm, phi 0.237
-  O2(g)           -11.53    -14.45   -2.93  O2
+  O2(g)           -11.53    -14.46   -2.93  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -1468,7 +1468,7 @@ H2O(g)            -0.83   1.479e-01  0.218   2.428e-02   2.871e-02   4.427e-03
 ----------------------------Description of solution----------------------------
 
                                        pH  =   3.104      Charge balance
-                                       pe  =  14.718      Adjusted to redox equilibrium
+                                       pe  =  14.700      Adjusted to redox equilibrium
       Specific Conductance (µS/cm,  25°C)  = 283
                           Density (g/cm³)  =   1.01267
                                Volume (L)  =   1.04724
@@ -1495,26 +1495,26 @@ H2O(g)            -0.83   1.479e-01  0.218   2.428e-02   2.871e-02   4.427e-03
    OH-             1.375e-11   1.332e-11   -10.862   -10.876    -0.014     -3.87
    H2O             5.551e+01   9.769e-01     1.744    -0.010     0.000     18.02
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -118.092  -118.092     0.000     35.54
+   CH4             0.000e+00   0.000e+00  -117.944  -117.943     0.000     35.54
 C(4)          1.387e+00
    CO2             1.322e+00   1.323e+00     0.121     0.121     0.000     34.40
    (CO2)2          3.210e-02   3.211e-02    -1.493    -1.493     0.000     68.81
    HCO3-           8.110e-04   7.856e-04    -3.091    -3.105    -0.014     24.79
    CO3-2           5.726e-11   5.044e-11   -10.242   -10.297    -0.055     -3.34
-H(0)          2.972e-39
-   H2              1.486e-39   1.486e-39   -38.828   -38.828     0.000     28.58
-O(0)          3.147e-15
-   O2              1.573e-15   1.574e-15   -14.803   -14.803     0.000     30.31
+H(0)          3.237e-39
+   H2              1.618e-39   1.619e-39   -38.791   -38.791     0.000     28.58
+O(0)          2.762e-15
+   O2              1.381e-15   1.381e-15   -14.860   -14.860     0.000     30.31
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,  65 atm)
 
-  CH4(g)         -115.25   -118.09   -2.84  CH4
+  CH4(g)         -115.10   -117.94   -2.84  CH4
   CO2(g)            1.63      0.12   -1.51  CO2	 Pressure  65.0 atm, phi 0.655
-  H2(g)           -35.69    -38.83   -3.13  H2
+  H2(g)           -35.66    -38.79   -3.13  H2
   H2O(g)           -1.49     -0.01    1.48  H2O	 Pressure   0.1 atm, phi 0.218
-  O2(g)           -11.88    -14.80   -2.93  O2
+  O2(g)           -11.93    -14.86   -2.93  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -1562,7 +1562,7 @@ H2O(g)            -0.79   1.606e-01  0.200   2.871e-02   3.368e-02   4.970e-03
 ----------------------------Description of solution----------------------------
 
                                        pH  =   3.105      Charge balance
-                                       pe  =  14.909      Adjusted to redox equilibrium
+                                       pe  =  14.862      Adjusted to redox equilibrium
       Specific Conductance (µS/cm,  25°C)  = 283
                           Density (g/cm³)  =   1.01265
                                Volume (L)  =   1.04709
@@ -1589,26 +1589,26 @@ H2O(g)            -0.79   1.606e-01  0.200   2.871e-02   3.368e-02   4.970e-03
    OH-             1.376e-11   1.332e-11   -10.861   -10.875    -0.014     -3.87
    H2O             5.551e+01   9.770e-01     1.744    -0.010     0.000     18.02
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -119.621  -119.621     0.000     35.54
+   CH4             0.000e+00   0.000e+00  -119.248  -119.248     0.000     35.54
 C(4)          1.386e+00
    CO2             1.321e+00   1.321e+00     0.121     0.121     0.000     34.40
    (CO2)2          3.202e-02   3.203e-02    -1.495    -1.494     0.000     68.81
    HCO3-           8.105e-04   7.852e-04    -3.091    -3.105    -0.014     24.79
    CO3-2           5.726e-11   5.043e-11   -10.242   -10.297    -0.055     -3.35
-H(0)          1.233e-39
-   H2              6.164e-40   6.165e-40   -39.210   -39.210     0.000     28.58
-O(0)          1.829e-14
-   O2              9.147e-15   9.149e-15   -14.039   -14.039     0.000     30.31
+H(0)          1.528e-39
+   H2              7.642e-40   7.643e-40   -39.117   -39.117     0.000     28.58
+O(0)          1.239e-14
+   O2              6.195e-15   6.196e-15   -14.208   -14.208     0.000     30.31
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,  65 atm)
 
-  CH4(g)         -116.78   -119.62   -2.84  CH4
+  CH4(g)         -116.41   -119.25   -2.84  CH4
   CO2(g)            1.63      0.12   -1.51  CO2	 Pressure  64.9 atm, phi 0.654
-  H2(g)           -36.08    -39.21   -3.13  H2
+  H2(g)           -35.98    -39.12   -3.13  H2
   H2O(g)           -1.49     -0.01    1.48  H2O	 Pressure   0.2 atm, phi 0.200
-  O2(g)           -11.11    -14.04   -2.93  O2
+  O2(g)           -11.28    -14.21   -2.93  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -1656,7 +1656,7 @@ H2O(g)            -0.76   1.742e-01  0.185   3.368e-02   3.922e-02   5.546e-03
 ----------------------------Description of solution----------------------------
 
                                        pH  =   3.105      Charge balance
-                                       pe  =  14.952      Adjusted to redox equilibrium
+                                       pe  =  14.903      Adjusted to redox equilibrium
       Specific Conductance (µS/cm,  25°C)  = 282
                           Density (g/cm³)  =   1.01265
                                Volume (L)  =   1.04696
@@ -1683,26 +1683,26 @@ H2O(g)            -0.76   1.742e-01  0.185   3.368e-02   3.922e-02   5.546e-03
    OH-             1.377e-11   1.333e-11   -10.861   -10.875    -0.014     -3.87
    H2O             5.551e+01   9.770e-01     1.744    -0.010     0.000     18.02
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -119.965  -119.965     0.000     35.54
+   CH4             0.000e+00   0.000e+00  -119.576  -119.576     0.000     35.54
 C(4)          1.385e+00
    CO2             1.320e+00   1.320e+00     0.121     0.121     0.000     34.40
    (CO2)2          3.198e-02   3.199e-02    -1.495    -1.495     0.000     68.81
    HCO3-           8.102e-04   7.849e-04    -3.091    -3.105    -0.014     24.79
    CO3-2           5.726e-11   5.043e-11   -10.242   -10.297    -0.055     -3.35
-H(0)          1.012e-39
-   H2              5.058e-40   5.059e-40   -39.296   -39.296     0.000     28.58
-O(0)          2.717e-14
-   O2              1.359e-14   1.359e-14   -13.867   -13.867     0.000     30.31
+H(0)          1.266e-39
+   H2              6.328e-40   6.330e-40   -39.199   -39.199     0.000     28.58
+O(0)          1.807e-14
+   O2              9.035e-15   9.036e-15   -14.044   -14.044     0.000     30.31
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,  65 atm)
 
-  CH4(g)         -117.12   -119.96   -2.84  CH4
+  CH4(g)         -116.73   -119.58   -2.84  CH4
   CO2(g)            1.63      0.12   -1.51  CO2	 Pressure  64.9 atm, phi 0.654
-  H2(g)           -36.16    -39.30   -3.13  H2
+  H2(g)           -36.07    -39.20   -3.13  H2
   H2O(g)           -1.49     -0.01    1.48  H2O	 Pressure   0.2 atm, phi 0.185
-  O2(g)           -10.94    -13.87   -2.93  O2
+  O2(g)           -11.12    -14.04   -2.93  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -1750,7 +1750,7 @@ H2O(g)            -0.69   2.026e-01  0.159   3.922e-02   4.502e-02   5.801e-03
 ----------------------------Description of solution----------------------------
 
                                        pH  =   3.102      Charge balance
-                                       pe  =  14.961      Adjusted to redox equilibrium
+                                       pe  =  14.914      Adjusted to redox equilibrium
       Specific Conductance (µS/cm,  25°C)  = 284
                           Density (g/cm³)  =   1.01297
                                Volume (L)  =   1.04694
@@ -1777,26 +1777,26 @@ H2O(g)            -0.69   2.026e-01  0.159   3.922e-02   4.502e-02   5.801e-03
    OH-             1.374e-11   1.331e-11   -10.862   -10.876    -0.014     -3.86
    H2O             5.551e+01   9.768e-01     1.744    -0.010     0.000     18.01
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -120.015  -120.014     0.000     35.55
+   CH4             0.000e+00   0.000e+00  -119.639  -119.639     0.000     35.55
 C(4)          1.395e+00
    CO2             1.329e+00   1.329e+00     0.124     0.124     0.000     34.40
    (CO2)2          3.242e-02   3.243e-02    -1.489    -1.489     0.000     68.80
    HCO3-           8.154e-04   7.899e-04    -3.089    -3.102    -0.014     24.81
    CO3-2           5.762e-11   5.074e-11   -10.239   -10.295    -0.055     -3.30
-H(0)          9.773e-40
-   H2              4.886e-40   4.887e-40   -39.311   -39.311     0.000     28.57
-O(0)          2.878e-14
-   O2              1.439e-14   1.439e-14   -13.842   -13.842     0.000     30.30
+H(0)          1.213e-39
+   H2              6.066e-40   6.067e-40   -39.217   -39.217     0.000     28.57
+O(0)          1.944e-14
+   O2              9.721e-15   9.723e-15   -14.012   -14.012     0.000     30.30
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,  70 atm)
 
-  CH4(g)         -117.17   -120.01   -2.85  CH4
+  CH4(g)         -116.79   -119.64   -2.85  CH4
   CO2(g)            1.63      0.12   -1.51  CO2	 Pressure  70.2 atm, phi 0.613
-  H2(g)           -36.17    -39.31   -3.14  H2
+  H2(g)           -36.08    -39.22   -3.14  H2
   H2O(g)           -1.49     -0.01    1.48  H2O	 Pressure   0.2 atm, phi 0.159
-  O2(g)           -10.91    -13.84   -2.93  O2
+  O2(g)           -11.08    -14.01   -2.93  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -1844,7 +1844,7 @@ H2O(g)            -0.61   2.464e-01  0.132   4.502e-02   5.114e-02   6.118e-03
 ----------------------------Description of solution----------------------------
 
                                        pH  =   3.097      Charge balance
-                                       pe  =  14.914      Adjusted to redox equilibrium
+                                       pe  =  14.952      Adjusted to redox equilibrium
       Specific Conductance (µS/cm,  25°C)  = 287
                           Density (g/cm³)  =   1.01354
                                Volume (L)  =   1.04694
@@ -1871,26 +1871,26 @@ H2O(g)            -0.61   2.464e-01  0.132   4.502e-02   5.114e-02   6.118e-03
    OH-             1.371e-11   1.327e-11   -10.863   -10.877    -0.014     -3.82
    H2O             5.551e+01   9.766e-01     1.744    -0.010     0.000     18.01
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -119.602  -119.602     0.000     35.56
+   CH4             0.000e+00   0.000e+00  -119.907  -119.907     0.000     35.56
 C(4)          1.411e+00
    CO2             1.344e+00   1.344e+00     0.128     0.128     0.000     34.40
    (CO2)2          3.314e-02   3.315e-02    -1.480    -1.480     0.000     68.79
    HCO3-           8.244e-04   7.985e-04    -3.084    -3.098    -0.014     24.84
    CO3-2           5.830e-11   5.130e-11   -10.234   -10.290    -0.056     -3.21
-H(0)          1.226e-39
-   H2              6.131e-40   6.132e-40   -39.212   -39.212     0.000     28.57
-O(0)          1.790e-14
-   O2              8.949e-15   8.951e-15   -14.048   -14.048     0.000     30.29
+H(0)          1.029e-39
+   H2              5.143e-40   5.144e-40   -39.289   -39.289     0.000     28.57
+O(0)          2.648e-14
+   O2              1.324e-14   1.324e-14   -13.878   -13.878     0.000     30.29
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,  80 atm)
 
-  CH4(g)         -116.75   -119.60   -2.85  CH4
+  CH4(g)         -117.06   -119.91   -2.85  CH4
   CO2(g)            1.64      0.13   -1.52  CO2	 Pressure  79.9 atm, phi 0.552
-  H2(g)           -36.07    -39.21   -3.14  H2
+  H2(g)           -36.15    -39.29   -3.14  H2
   H2O(g)           -1.49     -0.01    1.48  H2O	 Pressure   0.2 atm, phi 0.132
-  O2(g)           -11.11    -14.05   -2.93  O2
+  O2(g)           -10.94    -13.88   -2.93  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -1938,7 +1938,7 @@ H2O(g)            -0.51   3.084e-01  0.107   5.114e-02   5.758e-02   6.433e-03
 ----------------------------Description of solution----------------------------
 
                                        pH  =   3.091      Charge balance
-                                       pe  =  14.977      Adjusted to redox equilibrium
+                                       pe  =  14.922      Adjusted to redox equilibrium
       Specific Conductance (µS/cm,  25°C)  = 291
                           Density (g/cm³)  =   1.01434
                                Volume (L)  =   1.04689
@@ -1965,26 +1965,26 @@ H2O(g)            -0.51   3.084e-01  0.107   5.114e-02   5.758e-02   6.433e-03
    OH-             1.368e-11   1.324e-11   -10.864   -10.878    -0.014     -3.77
    H2O             5.551e+01   9.762e-01     1.744    -0.010     0.000     17.99
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -120.056  -120.056     0.000     35.58
+   CH4             0.000e+00   0.000e+00  -119.622  -119.622     0.000     35.58
 C(4)          1.432e+00
    CO2             1.363e+00   1.363e+00     0.134     0.134     0.000     34.39
    (CO2)2          3.408e-02   3.409e-02    -1.467    -1.467     0.000     68.78
    HCO3-           8.368e-04   8.103e-04    -3.077    -3.091    -0.014     24.89
    CO3-2           5.929e-11   5.213e-11   -10.227   -10.283    -0.056     -3.08
-H(0)          9.303e-40
-   H2              4.651e-40   4.652e-40   -39.332   -39.332     0.000     28.56
-O(0)          3.016e-14
-   O2              1.508e-14   1.508e-14   -13.822   -13.821     0.000     30.26
+H(0)          1.194e-39
+   H2              5.970e-40   5.972e-40   -39.224   -39.224     0.000     28.56
+O(0)          1.906e-14
+   O2              9.529e-15   9.531e-15   -14.021   -14.021     0.000     30.26
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,  94 atm)
 
-  CH4(g)         -117.20   -120.06   -2.86  CH4
+  CH4(g)         -116.76   -119.62   -2.86  CH4
   CO2(g)            1.66      0.13   -1.53  CO2	 Pressure  94.1 atm, phi 0.485
-  H2(g)           -36.18    -39.33   -3.15  H2
+  H2(g)           -36.08    -39.22   -3.15  H2
   H2O(g)           -1.48     -0.01    1.47  H2O	 Pressure   0.3 atm, phi 0.107
-  O2(g)           -10.88    -13.82   -2.94  O2
+  O2(g)           -11.08    -14.02   -2.94  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -2032,7 +2032,7 @@ H2O(g)            -0.40   3.942e-01  0.085   5.758e-02   6.425e-02   6.677e-03
 ----------------------------Description of solution----------------------------
 
                                        pH  =   3.083      Charge balance
-                                       pe  =  14.941      Adjusted to redox equilibrium
+                                       pe  =  15.000      Adjusted to redox equilibrium
       Specific Conductance (µS/cm,  25°C)  = 297
                           Density (g/cm³)  =   1.01543
                                Volume (L)  =   1.04675
@@ -2059,26 +2059,26 @@ H2O(g)            -0.40   3.942e-01  0.085   5.758e-02   6.425e-02   6.677e-03
    OH-             1.365e-11   1.321e-11   -10.865   -10.879    -0.014     -3.70
    H2O             5.551e+01   9.758e-01     1.744    -0.011     0.000     17.98
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -119.713  -119.713     0.000     35.61
+   CH4             0.000e+00   0.000e+00  -120.184  -120.184     0.000     35.61
 C(4)          1.457e+00
    CO2             1.386e+00   1.386e+00     0.142     0.142     0.000     34.38
    (CO2)2          3.526e-02   3.526e-02    -1.453    -1.453     0.000     68.76
    HCO3-           8.532e-04   8.259e-04    -3.069    -3.083    -0.014     24.95
    CO3-2           6.067e-11   5.329e-11   -10.217   -10.273    -0.056     -2.90
-H(0)          1.111e-39
-   H2              5.555e-40   5.556e-40   -39.255   -39.255     0.000     28.55
-O(0)          2.028e-14
-   O2              1.014e-14   1.014e-14   -13.994   -13.994     0.000     30.24
+H(0)          8.470e-40
+   H2              4.235e-40   4.236e-40   -39.373   -39.373     0.000     28.55
+O(0)          3.631e-14
+   O2              1.815e-14   1.816e-14   -13.741   -13.741     0.000     30.24
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K, 114 atm)
 
-  CH4(g)         -116.84   -119.71   -2.87  CH4
+  CH4(g)         -117.31   -120.18   -2.87  CH4
   CO2(g)            1.68      0.14   -1.54  CO2	 Pressure 113.8 atm, phi 0.420
-  H2(g)           -36.10    -39.26   -3.16  H2
+  H2(g)           -36.21    -39.37   -3.16  H2
   H2O(g)           -1.48     -0.01    1.47  H2O	 Pressure   0.4 atm, phi 0.085
-  O2(g)           -11.04    -13.99   -2.95  O2
+  O2(g)           -10.79    -13.74   -2.95  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -2126,7 +2126,7 @@ H2O(g)            -0.29   5.106e-01  0.066   6.425e-02   7.108e-02   6.829e-03
 ----------------------------Description of solution----------------------------
 
                                        pH  =   3.072      Charge balance
-                                       pe  =  14.978      Adjusted to redox equilibrium
+                                       pe  =  15.013      Adjusted to redox equilibrium
       Specific Conductance (µS/cm,  25°C)  = 305
                           Density (g/cm³)  =   1.01684
                                Volume (L)  =   1.04648
@@ -2153,26 +2153,26 @@ H2O(g)            -0.29   5.106e-01  0.066   6.425e-02   7.108e-02   6.829e-03
    OH-             1.363e-11   1.318e-11   -10.866   -10.880    -0.014     -3.61
    H2O             5.551e+01   9.753e-01     1.744    -0.011     0.000     17.96
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -119.928  -119.928     0.000     35.64
+   CH4             0.000e+00   0.000e+00  -120.214  -120.214     0.000     35.64
 C(4)          1.488e+00
    CO2             1.413e+00   1.414e+00     0.150     0.150     0.000     34.37
    (CO2)2          3.667e-02   3.668e-02    -1.436    -1.436     0.000     68.73
    HCO3-           8.742e-04   8.461e-04    -3.058    -3.073    -0.014     25.03
    CO3-2           6.256e-11   5.487e-11   -10.204   -10.261    -0.057     -2.66
-H(0)          9.564e-40
-   H2              4.782e-40   4.783e-40   -39.320   -39.320     0.000     28.54
-O(0)          2.585e-14
-   O2              1.292e-14   1.293e-14   -13.889   -13.889     0.000     30.20
+H(0)          8.114e-40
+   H2              4.057e-40   4.058e-40   -39.392   -39.392     0.000     28.54
+O(0)          3.739e-14
+   O2              1.869e-14   1.870e-14   -13.728   -13.728     0.000     30.20
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K, 141 atm)
 
-  CH4(g)         -117.04   -119.93   -2.89  CH4
+  CH4(g)         -117.32   -120.21   -2.89  CH4
   CO2(g)            1.70      0.15   -1.55  CO2	 Pressure 140.2 atm, phi 0.361
-  H2(g)           -36.15    -39.32   -3.17  H2
+  H2(g)           -36.22    -39.39   -3.17  H2
   H2O(g)           -1.47     -0.01    1.46  H2O	 Pressure   0.5 atm, phi 0.066
-  O2(g)           -10.92    -13.89   -2.97  O2
+  O2(g)           -10.76    -13.73   -2.97  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -2220,7 +2220,7 @@ H2O(g)            -0.18   6.655e-01  0.052   7.108e-02   7.795e-02   6.869e-03
 ----------------------------Description of solution----------------------------
 
                                        pH  =   3.059      Charge balance
-                                       pe  =  15.552      Adjusted to redox equilibrium
+                                       pe  =  16.015      Adjusted to redox equilibrium
       Specific Conductance (µS/cm,  25°C)  = 314
                           Density (g/cm³)  =   1.01866
                                Volume (L)  =   1.04600
@@ -2234,7 +2234,7 @@ H2O(g)            -0.18   6.655e-01  0.052   7.108e-02   7.795e-02   6.869e-03
                            Pressure (atm)  = 175.50
                   Electrical balance (eq)  =  -1.214e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  48 (149 overall)
+                               Iterations  =  40 (141 overall)
                                   Total H  = 1.108565e+02
                                   Total O  = 5.846928e+01
 
@@ -2247,26 +2247,26 @@ H2O(g)            -0.18   6.655e-01  0.052   7.108e-02   7.795e-02   6.869e-03
    OH-             1.363e-11   1.317e-11   -10.866   -10.880    -0.015     -3.49
    H2O             5.551e+01   9.748e-01     1.744    -0.011     0.000     17.93
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -124.435  -124.435     0.000     35.68
+   CH4             0.000e+00   0.000e+00  -128.139  -128.139     0.000     35.68
 C(4)          1.523e+00
    CO2             1.445e+00   1.445e+00     0.160     0.160     0.000     34.35
    (CO2)2          3.833e-02   3.834e-02    -1.416    -1.416     0.000     68.70
    HCO3-           9.010e-04   8.715e-04    -3.045    -3.060    -0.014     25.14
    CO3-2           6.509e-11   5.700e-11   -10.186   -10.244    -0.058     -2.36
 H(0)          0.000e+00
-   H2              0.000e+00   0.000e+00   -40.461   -40.461     0.000     28.53
-O(0)          4.595e-12
-   O2              2.298e-12   2.298e-12   -11.639   -11.639     0.000     30.15
+   H2              0.000e+00   0.000e+00   -41.388   -41.387     0.000     28.53
+O(0)          3.404e-10
+   O2              1.702e-10   1.702e-10    -9.769    -9.769     0.000     30.15
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K, 176 atm)
 
-  CH4(g)         -121.52   -124.43   -2.91  CH4
+  CH4(g)         -125.23   -128.14   -2.91  CH4
   CO2(g)            1.73      0.16   -1.57  CO2	 Pressure 174.8 atm, phi 0.310
-  H2(g)           -37.27    -40.46   -3.19  H2
+  H2(g)           -38.20    -41.39   -3.19  H2
   H2O(g)           -1.46     -0.01    1.45  H2O	 Pressure   0.7 atm, phi 0.052
-  O2(g)            -8.65    -11.64   -2.99  O2
+  O2(g)            -6.78     -9.77   -2.99  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -2314,7 +2314,7 @@ H2O(g)            -0.06   8.678e-01  0.041   7.795e-02   8.472e-02   6.772e-03
 ----------------------------Description of solution----------------------------
 
                                        pH  =   3.044      Charge balance
-                                       pe  =  16.115      Adjusted to redox equilibrium
+                                       pe  =  16.030      Adjusted to redox equilibrium
       Specific Conductance (µS/cm,  25°C)  = 326
                           Density (g/cm³)  =   1.02093
                                Volume (L)  =   1.04525
@@ -2322,13 +2322,13 @@ H2O(g)            -0.06   8.678e-01  0.041   7.795e-02   8.472e-02   6.772e-03
                         Activity of water  =   0.974
                  Ionic strength (mol/kgw)  =   9.345e-04
                        Mass of water (kg)  =   9.985e-01
-                 Total alkalinity (eq/kg)  =   1.215e-09
+                 Total alkalinity (eq/kg)  =   1.216e-09
                        Total CO2 (mol/kg)  =   1.562e+00
                          Temperature (°C)  =  25.00
                            Pressure (atm)  = 220.47
-                  Electrical balance (eq)  =  -1.213e-09
+                  Electrical balance (eq)  =  -1.214e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  38 (139 overall)
+                               Iterations  =  35 (136 overall)
                                   Total H  = 1.108430e+02
                                   Total O  = 5.854160e+01
 
@@ -2341,26 +2341,26 @@ H2O(g)            -0.06   8.678e-01  0.041   7.795e-02   8.472e-02   6.772e-03
    OH-             1.365e-11   1.319e-11   -10.865   -10.880    -0.015     -3.34
    H2O             5.551e+01   9.741e-01     1.744    -0.011     0.000     17.89
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -128.831  -128.831     0.000     35.73
+   CH4             0.000e+00   0.000e+00  -128.150  -128.150     0.000     35.73
 C(4)          1.562e+00
    CO2             1.481e+00   1.481e+00     0.171     0.171     0.000     34.33
    (CO2)2          4.026e-02   4.027e-02    -1.395    -1.395     0.000     68.66
    HCO3-           9.345e-04   9.035e-04    -3.029    -3.044    -0.015     25.28
    CO3-2           6.845e-11   5.982e-11   -10.165   -10.223    -0.059     -1.98
 H(0)          0.000e+00
-   H2              0.000e+00   0.000e+00   -41.579   -41.578     0.000     28.51
-O(0)          7.163e-10
-   O2              3.582e-10   3.582e-10    -9.446    -9.446     0.000     30.09
+   H2              0.000e+00   0.000e+00   -41.408   -41.408     0.000     28.51
+O(0)          3.405e-10
+   O2              1.702e-10   1.703e-10    -9.769    -9.769     0.000     30.09
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K, 220 atm)
 
-  CH4(g)         -125.89   -128.83   -2.94  CH4
+  CH4(g)         -125.21   -128.15   -2.94  CH4
   CO2(g)            1.77      0.17   -1.60  CO2	 Pressure 219.6 atm, phi 0.270
-  H2(g)           -38.37    -41.58   -3.21  H2
+  H2(g)           -38.20    -41.41   -3.21  H2
   H2O(g)           -1.44     -0.01    1.43  H2O	 Pressure   0.9 atm, phi 0.041
-  O2(g)            -6.44     -9.45   -3.01  O2
+  O2(g)            -6.76     -9.77   -3.01  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -2408,7 +2408,7 @@ H2O(g)             0.05   1.127e+00  0.033   8.472e-02   9.124e-02   6.514e-03
 ----------------------------Description of solution----------------------------
 
                                        pH  =   3.025      Charge balance
-                                       pe  =  16.133      Adjusted to redox equilibrium
+                                       pe  =  16.047      Adjusted to redox equilibrium
       Specific Conductance (µS/cm,  25°C)  = 341
                           Density (g/cm³)  =   1.02376
                                Volume (L)  =   1.04415
@@ -2416,13 +2416,13 @@ H2O(g)             0.05   1.127e+00  0.033   8.472e-02   9.124e-02   6.514e-03
                         Activity of water  =   0.973
                  Ionic strength (mol/kgw)  =   9.763e-04
                        Mass of water (kg)  =   9.983e-01
-                 Total alkalinity (eq/kg)  =   1.215e-09
+                 Total alkalinity (eq/kg)  =   1.216e-09
                        Total CO2 (mol/kg)  =   1.607e+00
                          Temperature (°C)  =  25.00
                            Pressure (atm)  = 277.89
-                  Electrical balance (eq)  =  -1.213e-09
+                  Electrical balance (eq)  =  -1.214e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  36 (137 overall)
+                               Iterations  =  35 (136 overall)
                                   Total H  = 1.108300e+02
                                   Total O  = 5.862318e+01
 
@@ -2435,26 +2435,26 @@ H2O(g)             0.05   1.127e+00  0.033   8.472e-02   9.124e-02   6.514e-03
    OH-             1.370e-11   1.323e-11   -10.863   -10.878    -0.015     -3.15
    H2O             5.551e+01   9.734e-01     1.744    -0.012     0.000     17.85
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -128.847  -128.846     0.000     35.80
+   CH4             0.000e+00   0.000e+00  -128.166  -128.165     0.000     35.80
 C(4)          1.607e+00
    CO2             1.521e+00   1.521e+00     0.182     0.182     0.000     34.30
    (CO2)2          4.246e-02   4.247e-02    -1.372    -1.372     0.000     68.61
    HCO3-           9.763e-04   9.433e-04    -3.010    -3.025    -0.015     25.45
    CO3-2           7.290e-11   6.355e-11   -10.137   -10.197    -0.060     -1.51
 H(0)          0.000e+00
-   H2              0.000e+00   0.000e+00   -41.605   -41.605     0.000     28.48
-O(0)          7.164e-10
-   O2              3.582e-10   3.583e-10    -9.446    -9.446     0.000     30.02
+   H2              0.000e+00   0.000e+00   -41.435   -41.435     0.000     28.48
+O(0)          3.405e-10
+   O2              1.702e-10   1.703e-10    -9.769    -9.769     0.000     30.02
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K, 278 atm)
 
-  CH4(g)         -125.87   -128.85   -2.98  CH4
+  CH4(g)         -125.19   -128.17   -2.98  CH4
   CO2(g)            1.82      0.18   -1.64  CO2	 Pressure 276.8 atm, phi 0.238
-  H2(g)           -38.36    -41.60   -3.24  H2
+  H2(g)           -38.19    -41.43   -3.24  H2
   H2O(g)           -1.43     -0.01    1.42  H2O	 Pressure   1.1 atm, phi 0.033
-  O2(g)            -6.41     -9.45   -3.04  O2
+  O2(g)            -6.73     -9.77   -3.04  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -2502,7 +2502,7 @@ H2O(g)             0.16   1.455e+00  0.027   9.124e-02   9.730e-02   6.064e-03
 ----------------------------Description of solution----------------------------
 
                                        pH  =   3.003      Charge balance
-                                       pe  =  16.153      Adjusted to redox equilibrium
+                                       pe  =  16.068      Adjusted to redox equilibrium
       Specific Conductance (µS/cm,  25°C)  = 360
                           Density (g/cm³)  =   1.02723
                                Volume (L)  =   1.04258
@@ -2510,11 +2510,11 @@ H2O(g)             0.16   1.455e+00  0.027   9.124e-02   9.730e-02   6.064e-03
                         Activity of water  =   0.973
                  Ionic strength (mol/kgw)  =   1.028e-03
                        Mass of water (kg)  =   9.982e-01
-                 Total alkalinity (eq/kg)  =   1.215e-09
+                 Total alkalinity (eq/kg)  =   1.216e-09
                        Total CO2 (mol/kg)  =   1.655e+00
                          Temperature (°C)  =  25.00
                            Pressure (atm)  = 350.70
-                  Electrical balance (eq)  =  -1.213e-09
+                  Electrical balance (eq)  =  -1.214e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
                                Iterations  =  36 (137 overall)
                                   Total H  = 1.108178e+02
@@ -2529,26 +2529,26 @@ H2O(g)             0.16   1.455e+00  0.027   9.124e-02   9.730e-02   6.064e-03
    OH-             1.380e-11   1.332e-11   -10.860   -10.876    -0.016     -2.93
    H2O             5.551e+01   9.726e-01     1.744    -0.012     0.000     17.79
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -128.869  -128.869     0.000     35.87
+   CH4             0.000e+00   0.000e+00  -128.188  -128.188     0.000     35.87
 C(4)          1.655e+00
    CO2             1.564e+00   1.565e+00     0.194     0.194     0.000     34.27
    (CO2)2          4.492e-02   4.493e-02    -1.348    -1.347     0.000     68.54
    HCO3-           1.028e-03   9.930e-04    -2.988    -3.003    -0.015     25.66
    CO3-2           7.880e-11   6.850e-11   -10.103   -10.164    -0.061     -0.93
 H(0)          0.000e+00
-   H2              0.000e+00   0.000e+00   -41.638   -41.638     0.000     28.46
-O(0)          7.165e-10
-   O2              3.583e-10   3.583e-10    -9.446    -9.446     0.000     29.93
+   H2              0.000e+00   0.000e+00   -41.468   -41.468     0.000     28.46
+O(0)          3.405e-10
+   O2              1.703e-10   1.703e-10    -9.769    -9.769     0.000     29.93
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K, 351 atm)
 
-  CH4(g)         -125.84   -128.87   -3.02  CH4
+  CH4(g)         -125.16   -128.19   -3.02  CH4
   CO2(g)            1.88      0.19   -1.68  CO2	 Pressure 349.2 atm, phi 0.215
-  H2(g)           -38.36    -41.64   -3.28  H2
+  H2(g)           -38.19    -41.47   -3.28  H2
   H2O(g)           -1.40     -0.01    1.39  H2O	 Pressure   1.5 atm, phi 0.027
-  O2(g)            -6.37     -9.45   -3.08  O2
+  O2(g)            -6.69     -9.77   -3.08  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -2596,7 +2596,7 @@ H2O(g)             0.27   1.863e+00  0.023   9.730e-02   1.027e-01   5.386e-03
 ----------------------------Description of solution----------------------------
 
                                        pH  =   2.976      Charge balance
-                                       pe  =  16.178      Adjusted to redox equilibrium
+                                       pe  =  16.092      Adjusted to redox equilibrium
       Specific Conductance (µS/cm,  25°C)  = 384
                           Density (g/cm³)  =   1.03147
                                Volume (L)  =   1.04041
@@ -2604,11 +2604,11 @@ H2O(g)             0.27   1.863e+00  0.023   9.730e-02   1.027e-01   5.386e-03
                         Activity of water  =   0.972
                  Ionic strength (mol/kgw)  =   1.094e-03
                        Mass of water (kg)  =   9.981e-01
-                 Total alkalinity (eq/kg)  =   1.215e-09
+                 Total alkalinity (eq/kg)  =   1.216e-09
                        Total CO2 (mol/kg)  =   1.707e+00
                          Temperature (°C)  =  25.00
                            Pressure (atm)  = 442.66
-                  Electrical balance (eq)  =  -1.213e-09
+                  Electrical balance (eq)  =  -1.214e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
                                Iterations  =  36 (137 overall)
                                   Total H  = 1.108071e+02
@@ -2623,26 +2623,26 @@ H2O(g)             0.27   1.863e+00  0.023   9.730e-02   1.027e-01   5.386e-03
    OH-             1.395e-11   1.345e-11   -10.855   -10.871    -0.016     -2.66
    H2O             5.551e+01   9.718e-01     1.744    -0.012     0.000     17.73
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -128.900  -128.899     0.000     35.96
+   CH4             0.000e+00   0.000e+00  -128.219  -128.218     0.000     35.96
 C(4)          1.707e+00
    CO2             1.611e+00   1.611e+00     0.207     0.207     0.000     34.23
    (CO2)2          4.764e-02   4.765e-02    -1.322    -1.322     0.000     68.46
    HCO3-           1.094e-03   1.055e-03    -2.961    -2.977    -0.016     25.91
    CO3-2           8.669e-11   7.509e-11   -10.062   -10.124    -0.062     -0.24
 H(0)          0.000e+00
-   H2              0.000e+00   0.000e+00   -41.680   -41.680     0.000     28.42
-O(0)          7.166e-10
-   O2              3.583e-10   3.584e-10    -9.446    -9.446     0.000     29.83
+   H2              0.000e+00   0.000e+00   -41.510   -41.510     0.000     28.42
+O(0)          3.406e-10
+   O2              1.703e-10   1.703e-10    -9.769    -9.769     0.000     29.83
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K, 443 atm)
 
-  CH4(g)         -125.82   -128.90   -3.08  CH4
+  CH4(g)         -125.13   -128.22   -3.08  CH4
   CO2(g)            1.94      0.21   -1.74  CO2	 Pressure 440.8 atm, phi 0.199
-  H2(g)           -38.36    -41.68   -3.32  H2
+  H2(g)           -38.19    -41.51   -3.32  H2
   H2O(g)           -1.38     -0.01    1.36  H2O	 Pressure   1.9 atm, phi 0.023
-  O2(g)            -6.32     -9.45   -3.13  O2
+  O2(g)            -6.64     -9.77   -3.13  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -2690,7 +2690,7 @@ H2O(g)             0.37   2.361e+00  0.019   1.027e-01   1.071e-01   4.442e-03
 ----------------------------Description of solution----------------------------
 
                                        pH  =   2.945      Charge balance
-                                       pe  =  16.206      Adjusted to redox equilibrium
+                                       pe  =  16.121      Adjusted to redox equilibrium
       Specific Conductance (µS/cm,  25°C)  = 415
                           Density (g/cm³)  =   1.03663
                                Volume (L)  =   1.03747
@@ -2698,13 +2698,13 @@ H2O(g)             0.37   2.361e+00  0.019   1.027e-01   1.071e-01   4.442e-03
                         Activity of water  =   0.971
                  Ionic strength (mol/kgw)  =   1.176e-03
                        Mass of water (kg)  =   9.980e-01
-                 Total alkalinity (eq/kg)  =   1.215e-09
+                 Total alkalinity (eq/kg)  =   1.213e-09
                        Total CO2 (mol/kg)  =   1.762e+00
                          Temperature (°C)  =  25.00
                            Pressure (atm)  = 558.75
-                  Electrical balance (eq)  =  -1.213e-09
+                  Electrical balance (eq)  =  -1.211e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  37 (138 overall)
+                               Iterations  =  32 (133 overall)
                                   Total H  = 1.107982e+02
                                   Total O  = 5.891645e+01
 
@@ -2717,26 +2717,26 @@ H2O(g)             0.37   2.361e+00  0.019   1.027e-01   1.071e-01   4.442e-03
    OH-             1.418e-11   1.366e-11   -10.848   -10.865    -0.016     -2.33
    H2O             5.551e+01   9.709e-01     1.744    -0.013     0.000     17.64
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -128.942  -128.941     0.000     36.07
+   CH4             0.000e+00   0.000e+00  -128.261  -128.261     0.000     36.07
 C(4)          1.762e+00
    CO2             1.660e+00   1.660e+00     0.220     0.220     0.000     34.18
    (CO2)2          5.057e-02   5.059e-02    -1.296    -1.296     0.000     68.35
    HCO3-           1.176e-03   1.133e-03    -2.930    -2.946    -0.016     26.21
    CO3-2           9.737e-11   8.398e-11   -10.012   -10.076    -0.064      0.59
 H(0)          0.000e+00
-   H2              0.000e+00   0.000e+00   -41.733   -41.733     0.000     28.38
-O(0)          7.167e-10
-   O2              3.583e-10   3.584e-10    -9.446    -9.446     0.000     29.70
+   H2              0.000e+00   0.000e+00   -41.563   -41.563     0.000     28.38
+O(0)          3.406e-10
+   O2              1.703e-10   1.703e-10    -9.769    -9.769     0.000     29.70
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K, 559 atm)
 
-  CH4(g)         -125.78   -128.94   -3.16  CH4
+  CH4(g)         -125.10   -128.26   -3.16  CH4
   CO2(g)            2.03      0.22   -1.81  CO2	 Pressure 556.4 atm, phi 0.191
-  H2(g)           -38.35    -41.73   -3.38  H2
+  H2(g)           -38.18    -41.56   -3.38  H2
   H2O(g)           -1.34     -0.01    1.33  H2O	 Pressure   2.4 atm, phi 0.019
-  O2(g)            -6.26     -9.45   -3.19  O2
+  O2(g)            -6.58     -9.77   -3.19  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -2784,7 +2784,7 @@ H2O(g)             0.47   2.960e+00  0.017   1.071e-01   1.103e-01   3.179e-03
 ----------------------------Description of solution----------------------------
 
                                        pH  =   2.909      Charge balance
-                                       pe  =  16.239      Adjusted to redox equilibrium
+                                       pe  =  16.154      Adjusted to redox equilibrium
       Specific Conductance (µS/cm,  25°C)  = 454
                           Density (g/cm³)  =   1.04287
                                Volume (L)  =   1.03356
@@ -2792,13 +2792,13 @@ H2O(g)             0.47   2.960e+00  0.017   1.071e-01   1.103e-01   3.179e-03
                         Activity of water  =   0.970
                  Ionic strength (mol/kgw)  =   1.280e-03
                        Mass of water (kg)  =   9.980e-01
-                 Total alkalinity (eq/kg)  =   1.215e-09
+                 Total alkalinity (eq/kg)  =   1.213e-09
                        Total CO2 (mol/kg)  =   1.818e+00
                          Temperature (°C)  =  25.00
                            Pressure (atm)  = 705.72
-                  Electrical balance (eq)  =  -1.212e-09
+                  Electrical balance (eq)  =  -1.210e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  37 (138 overall)
+                               Iterations  =  41 (142 overall)
                                   Total H  = 1.107918e+02
                                   Total O  = 5.902505e+01
 
@@ -2811,26 +2811,26 @@ H2O(g)             0.47   2.960e+00  0.017   1.071e-01   1.103e-01   3.179e-03
    OH-             1.451e-11   1.395e-11   -10.838   -10.855    -0.017     -1.95
    H2O             5.551e+01   9.700e-01     1.744    -0.013     0.000     17.54
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -128.999  -128.998     0.000     36.18
+   CH4             0.000e+00   0.000e+00  -128.318  -128.317     0.000     36.18
 C(4)          1.818e+00
    CO2             1.710e+00   1.710e+00     0.233     0.233     0.000     34.11
    (CO2)2          5.365e-02   5.367e-02    -1.270    -1.270     0.000     68.22
    HCO3-           1.280e-03   1.232e-03    -2.893    -2.909    -0.017     26.56
    CO3-2           1.121e-10   9.622e-11    -9.950   -10.017    -0.066      1.56
 H(0)          0.000e+00
-   H2              0.000e+00   0.000e+00   -41.800   -41.800     0.000     28.34
-O(0)          7.167e-10
-   O2              3.583e-10   3.585e-10    -9.446    -9.446     0.000     29.55
+   H2              0.000e+00   0.000e+00   -41.630   -41.630     0.000     28.34
+O(0)          3.406e-10
+   O2              1.703e-10   1.704e-10    -9.769    -9.769     0.000     29.55
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K, 706 atm)
 
-  CH4(g)         -125.74   -129.00   -3.25  CH4
+  CH4(g)         -125.06   -128.32   -3.25  CH4
   CO2(g)            2.13      0.23   -1.89  CO2	 Pressure 702.8 atm, phi 0.191
-  H2(g)           -38.34    -41.80   -3.46  H2
+  H2(g)           -38.17    -41.63   -3.46  H2
   H2O(g)           -1.30     -0.01    1.28  H2O	 Pressure   3.0 atm, phi 0.017
-  O2(g)            -6.18     -9.45   -3.26  O2
+  O2(g)            -6.51     -9.77   -3.26  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -2878,7 +2878,7 @@ H2O(g)             0.56   3.666e+00  0.016   1.103e-01   1.118e-01   1.531e-03
 ----------------------------Description of solution----------------------------
 
                                        pH  =   2.866      Charge balance
-                                       pe  =  16.278      Adjusted to redox equilibrium
+                                       pe  =  16.193      Adjusted to redox equilibrium
       Specific Conductance (µS/cm,  25°C)  = 505
                           Density (g/cm³)  =   1.05046
                                Volume (L)  =   1.02838
@@ -2886,13 +2886,13 @@ H2O(g)             0.56   3.666e+00  0.016   1.103e-01   1.118e-01   1.531e-03
                         Activity of water  =   0.969
                  Ionic strength (mol/kgw)  =   1.414e-03
                        Mass of water (kg)  =   9.980e-01
-                 Total alkalinity (eq/kg)  =   1.216e-09
+                 Total alkalinity (eq/kg)  =   1.213e-09
                        Total CO2 (mol/kg)  =   1.873e+00
                          Temperature (°C)  =  25.00
                            Pressure (atm)  = 893.08
-                  Electrical balance (eq)  =  -1.213e-09
+                  Electrical balance (eq)  =  -1.211e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  46 (147 overall)
+                               Iterations  =  52 (153 overall)
                                   Total H  = 1.107888e+02
                                   Total O  = 5.913372e+01
 
@@ -2905,26 +2905,26 @@ H2O(g)             0.56   3.666e+00  0.016   1.103e-01   1.118e-01   1.531e-03
    OH-             1.496e-11   1.436e-11   -10.825   -10.843    -0.018     -1.51
    H2O             5.551e+01   9.691e-01     1.744    -0.014     0.000     17.42
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -129.076  -129.076     0.000     36.31
+   CH4             0.000e+00   0.000e+00  -128.395  -128.395     0.000     36.31
 C(4)          1.873e+00
    CO2             1.759e+00   1.759e+00     0.245     0.245     0.000     34.03
    (CO2)2          5.677e-02   5.679e-02    -1.246    -1.246     0.000     68.06
    HCO3-           1.414e-03   1.359e-03    -2.849    -2.867    -0.017     26.97
    CO3-2           1.330e-10   1.135e-10    -9.876    -9.945    -0.069      2.69
 H(0)          0.000e+00
-   H2              0.000e+00   0.000e+00   -41.886   -41.886     0.000     28.28
-O(0)          7.167e-10
-   O2              3.584e-10   3.585e-10    -9.446    -9.446     0.000     29.38
+   H2              0.000e+00   0.000e+00   -41.715   -41.715     0.000     28.28
+O(0)          3.406e-10
+   O2              1.703e-10   1.704e-10    -9.769    -9.769     0.000     29.38
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K, 893 atm)
 
-  CH4(g)         -125.70   -129.08   -3.38  CH4
+  CH4(g)         -125.02   -128.39   -3.38  CH4
   CO2(g)            2.25      0.25   -2.01  CO2	 Pressure 889.4 atm, phi 0.201
-  H2(g)           -38.34    -41.89   -3.55  H2
+  H2(g)           -38.17    -41.72   -3.55  H2
   H2O(g)           -1.24     -0.01    1.23  H2O	 Pressure   3.7 atm, phi 0.016
-  O2(g)            -6.09     -9.45   -3.36  O2
+  O2(g)            -6.41     -9.77   -3.36  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -2972,7 +2972,7 @@ H2O(g)             0.65   4.478e+00  0.015   1.118e-01   1.112e-01  -5.962e-04
 ----------------------------Description of solution----------------------------
 
                                        pH  =   2.816      Charge balance
-                                       pe  =  16.323      Adjusted to redox equilibrium
+                                       pe  =  16.238      Adjusted to redox equilibrium
       Specific Conductance (µS/cm,  25°C)  = 572
                           Density (g/cm³)  =   1.05981
                                Volume (L)  =   1.02144
@@ -2980,13 +2980,13 @@ H2O(g)             0.65   4.478e+00  0.015   1.118e-01   1.112e-01  -5.962e-04
                         Activity of water  =   0.968
                  Ionic strength (mol/kgw)  =   1.591e-03
                        Mass of water (kg)  =   9.980e-01
-                 Total alkalinity (eq/kg)  =   1.216e-09
+                 Total alkalinity (eq/kg)  =   1.214e-09
                        Total CO2 (mol/kg)  =   1.925e+00
                          Temperature (°C)  =  25.00
                            Pressure (atm)  = 1134.73
-                  Electrical balance (eq)  =  -1.214e-09
+                  Electrical balance (eq)  =  -1.211e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  54 (155 overall)
+                               Iterations  =  53 (154 overall)
                                   Total H  = 1.107900e+02
                                   Total O  = 5.923633e+01
 
@@ -2999,26 +2999,26 @@ H2O(g)             0.65   4.478e+00  0.015   1.118e-01   1.112e-01  -5.962e-04
    OH-             1.558e-11   1.493e-11   -10.807   -10.826    -0.018     -0.99
    H2O             5.551e+01   9.683e-01     1.744    -0.014     0.000     17.26
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -129.181  -129.181     0.000     36.45
+   CH4             0.000e+00   0.000e+00  -128.500  -128.500     0.000     36.45
 C(4)          1.925e+00
    CO2             1.804e+00   1.804e+00     0.256     0.256     0.000     33.93
    (CO2)2          5.971e-02   5.974e-02    -1.224    -1.224     0.000     67.87
    HCO3-           1.591e-03   1.527e-03    -2.798    -2.816    -0.018     27.45
    CO3-2           1.638e-10   1.387e-10    -9.786    -9.858    -0.072      4.01
 H(0)          0.000e+00
-   H2              0.000e+00   0.000e+00   -41.996   -41.995     0.000     28.22
-O(0)          7.167e-10
-   O2              3.584e-10   3.585e-10    -9.446    -9.446     0.000     29.18
+   H2              0.000e+00   0.000e+00   -41.825   -41.825     0.000     28.22
+O(0)          3.406e-10
+   O2              1.703e-10   1.704e-10    -9.769    -9.769     0.000     29.18
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K, 1135 atm)
 
-  CH4(g)         -125.65   -129.18   -3.54  CH4
+  CH4(g)         -124.96   -128.50   -3.54  CH4
   CO2(g)            2.41      0.26   -2.15  CO2	 Pressure 1130.2 atm, phi 0.226
-  H2(g)           -38.33    -42.00   -3.67  H2
+  H2(g)           -38.16    -41.83   -3.67  H2
   H2O(g)           -1.17     -0.01    1.16  H2O	 Pressure   4.5 atm, phi 0.015
-  O2(g)            -5.97     -9.45   -3.48  O2
+  O2(g)            -6.29     -9.77   -3.48  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -3066,7 +3066,7 @@ H2O(g)             0.73   5.375e+00  0.016   1.112e-01   1.079e-01  -3.372e-03
 ----------------------------Description of solution----------------------------
 
                                        pH  =   2.756      Charge balance
-                                       pe  =  16.377      Adjusted to redox equilibrium
+                                       pe  =  16.292      Adjusted to redox equilibrium
       Specific Conductance (µS/cm,  25°C)  = 663
                           Density (g/cm³)  =   1.07179
                                Volume (L)  =   1.01178
@@ -3074,11 +3074,11 @@ H2O(g)             0.73   5.375e+00  0.016   1.112e-01   1.079e-01  -3.372e-03
                         Activity of water  =   0.968
                  Ionic strength (mol/kgw)  =   1.831e-03
                        Mass of water (kg)  =   9.980e-01
-                 Total alkalinity (eq/kg)  =   1.215e-09
+                 Total alkalinity (eq/kg)  =   1.213e-09
                        Total CO2 (mol/kg)  =   1.966e+00
                          Temperature (°C)  =  25.00
                            Pressure (atm)  = 1452.23
-                  Electrical balance (eq)  =  -1.213e-09
+                  Electrical balance (eq)  =  -1.211e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
                                Iterations  =  67 (168 overall)
                                   Total H  = 1.107967e+02
@@ -3093,26 +3093,26 @@ H2O(g)             0.73   5.375e+00  0.016   1.112e-01   1.079e-01  -3.372e-03
    OH-             1.644e-11   1.572e-11   -10.784   -10.804    -0.020     -0.40
    H2O             5.551e+01   9.676e-01     1.744    -0.014     0.000     17.07
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -129.327  -129.327     0.000     36.60
+   CH4             0.000e+00   0.000e+00  -128.646  -128.646     0.000     36.60
 C(4)          1.966e+00
    CO2             1.840e+00   1.841e+00     0.265     0.265     0.000     33.81
    (CO2)2          6.216e-02   6.218e-02    -1.207    -1.206     0.000     67.63
    HCO3-           1.831e-03   1.752e-03    -2.737    -2.756    -0.019     28.01
    CO3-2           2.117e-10   1.776e-10    -9.674    -9.751    -0.076      5.53
 H(0)          0.000e+00
-   H2              0.000e+00   0.000e+00   -42.140   -42.140     0.000     28.15
-O(0)          7.167e-10
-   O2              3.583e-10   3.585e-10    -9.446    -9.446     0.000     28.96
+   H2              0.000e+00   0.000e+00   -41.970   -41.970     0.000     28.15
+O(0)          3.406e-10
+   O2              1.703e-10   1.704e-10    -9.769    -9.769     0.000     28.96
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K, 1452 atm)
 
-  CH4(g)         -125.58   -129.33   -3.74  CH4
+  CH4(g)         -124.90   -128.65   -3.74  CH4
   CO2(g)            2.60      0.26   -2.34  CO2	 Pressure 1446.9 atm, phi 0.278
-  H2(g)           -38.31    -42.14   -3.83  H2
+  H2(g)           -38.14    -41.97   -3.83  H2
   H2O(g)           -1.08     -0.01    1.06  H2O	 Pressure   5.4 atm, phi 0.016
-  O2(g)            -5.81     -9.45   -3.64  O2
+  O2(g)            -6.13     -9.77   -3.64  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -3181,7 +3181,7 @@ H2O(g)            -0.92   1.216e-01  0.998   0.000e+00   4.591e-03   4.591e-03
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.632      Charge balance
-                                       pe  =   9.262      Adjusted to redox equilibrium
+                                       pe  =   9.227      Adjusted to redox equilibrium
       Specific Conductance (µS/cm,  50°C)  = 0
                           Density (g/cm³)  =   0.98799
                                Volume (L)  =   1.01207
@@ -3206,8 +3206,8 @@ H2O(g)            -0.92   1.216e-01  0.998   0.000e+00   4.591e-03   4.591e-03
    OH-             2.347e-07   2.346e-07    -6.629    -6.630    -0.000     -3.83
    H+              2.335e-07   2.334e-07    -6.632    -6.632    -0.000      0.00
    H2O             5.551e+01   1.000e+00     1.744    -0.000     0.000     18.23
-H(0)          1.838e-35
-   H2              9.189e-36   9.189e-36   -35.037   -35.037     0.000     28.59
+H(0)          2.155e-35
+   H2              1.077e-35   1.077e-35   -34.968   -34.968     0.000     28.59
 O(0)          2.744e-15
    O2              1.372e-15   1.372e-15   -14.863   -14.863     0.000     31.93
 
@@ -3215,7 +3215,7 @@ O(0)          2.744e-15
 
   Phase               SI** log IAP   log K(323 K,   0 atm)
 
-  H2(g)           -31.90    -35.04   -3.14  H2
+  H2(g)           -31.83    -34.97   -3.14  H2
   H2O(g)           -0.92     -0.00    0.92  H2O	 Pressure   0.1 atm, phi 0.998
   O2(g)           -11.83    -14.86   -3.03  O2
 
@@ -3266,7 +3266,7 @@ H2O(g)            -0.85   1.400e-01  0.872   4.591e-03   5.717e-03   1.126e-03
 ----------------------------Description of solution----------------------------
 
                                        pH  =   3.402      Charge balance
-                                       pe  =  12.495      Adjusted to redox equilibrium
+                                       pe  =  12.461      Adjusted to redox equilibrium
       Specific Conductance (µS/cm,  50°C)  = 205
                           Density (g/cm³)  =   0.99137
                                Volume (L)  =   1.02222
@@ -3293,26 +3293,26 @@ H2O(g)            -0.85   1.400e-01  0.872   4.591e-03   5.717e-03   1.126e-03
    OH-             1.426e-10   1.392e-10    -9.846    -9.856    -0.011     -3.83
    H2O             5.551e+01   9.948e-01     1.744    -0.002     0.000     18.22
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -106.551  -106.551     0.000     37.34
+   CH4             0.000e+00   0.000e+00  -106.285  -106.285     0.000     37.34
 C(4)          3.070e-01
    CO2             2.998e-01   2.998e-01    -0.523    -0.523     0.000     35.64
    (CO2)2          3.375e-03   3.375e-03    -2.472    -2.472     0.000     71.28
    HCO3-           4.059e-04   3.963e-04    -3.392    -3.402    -0.010     25.62
    CO3-2           7.490e-11   6.807e-11   -10.126   -10.167    -0.042     -3.09
-H(0)          1.781e-35
-   H2              8.907e-36   8.908e-36   -35.050   -35.050     0.000     28.58
-O(0)          2.799e-15
-   O2              1.399e-15   1.400e-15   -14.854   -14.854     0.000     31.89
+H(0)          2.076e-35
+   H2              1.038e-35   1.038e-35   -34.984   -34.984     0.000     28.58
+O(0)          2.833e-15
+   O2              1.416e-15   1.416e-15   -14.849   -14.849     0.000     31.89
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(323 K,  17 atm)
 
-  CH4(g)         -103.58   -106.55   -2.97  CH4
+  CH4(g)         -103.32   -106.28   -2.97  CH4
   CO2(g)            1.20     -0.52   -1.72  CO2	 Pressure  17.0 atm, phi 0.928
-  H2(g)           -31.91    -35.05   -3.14  H2
+  H2(g)           -31.84    -34.98   -3.14  H2
   H2O(g)           -0.91     -0.00    0.91  H2O	 Pressure   0.1 atm, phi 0.872
-  O2(g)           -11.82    -14.85   -3.04  O2
+  O2(g)           -11.81    -14.85   -3.04  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -3361,7 +3361,7 @@ H2O(g)            -0.79   1.615e-01  0.761   5.717e-03   7.178e-03   1.461e-03
 ----------------------------Description of solution----------------------------
 
                                        pH  =   3.277      Charge balance
-                                       pe  =   2.454      Adjusted to redox equilibrium
+                                       pe  =   2.499      Adjusted to redox equilibrium
       Specific Conductance (µS/cm,  50°C)  = 269
                           Density (g/cm³)  =   0.99409
                                Volume (L)  =   1.03007
@@ -3387,27 +3387,27 @@ H2O(g)            -0.79   1.615e-01  0.761   5.717e-03   7.178e-03   1.461e-03
    H+              5.432e-04   5.288e-04    -3.265    -3.277    -0.012      0.00
    OH-             1.083e-10   1.053e-10    -9.965    -9.978    -0.012     -3.84
    H2O             5.551e+01   9.909e-01     1.744    -0.004     0.000     18.21
-C(-4)         1.040e-25
-   CH4             1.040e-25   1.040e-25   -24.983   -24.983     0.000     37.35
+C(-4)         4.473e-26
+   CH4             4.473e-26   4.474e-26   -25.349   -25.349     0.000     37.35
 C(4)          5.478e-01
    CO2             5.265e-01   5.265e-01    -0.279    -0.279     0.000     35.62
    (CO2)2          1.041e-02   1.041e-02    -1.983    -1.983     0.000     71.25
    HCO3-           5.432e-04   5.284e-04    -3.265    -3.277    -0.012     25.68
    CO3-2           7.726e-11   6.922e-11   -10.112   -10.160    -0.048     -2.93
-H(0)          3.765e-15
-   H2              1.883e-15   1.883e-15   -14.725   -14.725     0.000     28.57
+H(0)          3.050e-15
+   H2              1.525e-15   1.525e-15   -14.817   -14.817     0.000     28.57
 O(0)          0.000e+00
-   O2              0.000e+00   0.000e+00   -55.521   -55.521     0.000     31.85
+   O2              0.000e+00   0.000e+00   -55.200   -55.200     0.000     31.85
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(323 K,  33 atm)
 
-  CH4(g)          -22.00    -24.98   -2.98  CH4
+  CH4(g)          -22.37    -25.35   -2.98  CH4
   CO2(g)            1.45     -0.28   -1.73  CO2	 Pressure  32.7 atm, phi 0.864
-  H2(g)           -11.57    -14.73   -3.15  H2
+  H2(g)           -11.67    -14.82   -3.15  H2
   H2O(g)           -0.91     -0.00    0.91  H2O	 Pressure   0.2 atm, phi 0.761
-  O2(g)           -52.47    -55.52   -3.05  O2
+  O2(g)           -52.15    -55.20   -3.05  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -3456,7 +3456,7 @@ H2O(g)            -0.73   1.861e-01  0.665   7.178e-03   9.044e-03   1.866e-03
 ----------------------------Description of solution----------------------------
 
                                        pH  =   3.215      Charge balance
-                                       pe  =   2.643      Adjusted to redox equilibrium
+                                       pe  =   2.412      Adjusted to redox equilibrium
       Specific Conductance (µS/cm,  50°C)  = 307
                           Density (g/cm³)  =   0.99620
                                Volume (L)  =   1.03584
@@ -3482,27 +3482,27 @@ H2O(g)            -0.73   1.861e-01  0.665   7.178e-03   9.044e-03   1.866e-03
    H+              6.276e-04   6.099e-04    -3.202    -3.215    -0.012      0.00
    OH-             9.491e-11   9.211e-11   -10.023   -10.036    -0.013     -3.86
    H2O             5.551e+01   9.879e-01     1.744    -0.005     0.000     18.20
-C(-4)         1.291e-26
-   CH4             1.291e-26   1.291e-26   -25.889   -25.889     0.000     37.36
+C(-4)         9.033e-25
+   CH4             9.033e-25   9.034e-25   -24.044   -24.044     0.000     37.36
 C(4)          7.286e-01
    CO2             6.920e-01   6.921e-01    -0.160    -0.160     0.000     35.61
    (CO2)2          1.798e-02   1.798e-02    -1.745    -1.745     0.000     71.22
    HCO3-           6.276e-04   6.094e-04    -3.202    -3.215    -0.013     25.74
    CO3-2           7.904e-11   7.026e-11   -10.102   -10.153    -0.051     -2.79
-H(0)          2.063e-15
-   H2              1.032e-15   1.032e-15   -14.986   -14.986     0.000     28.57
+H(0)          5.968e-15
+   H2              2.984e-15   2.984e-15   -14.525   -14.525     0.000     28.57
 O(0)          0.000e+00
-   O2              0.000e+00   0.000e+00   -55.013   -55.013     0.000     31.82
+   O2              0.000e+00   0.000e+00   -55.798   -55.798     0.000     31.82
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(323 K,  47 atm)
 
-  CH4(g)          -22.90    -25.89   -2.99  CH4
+  CH4(g)          -21.06    -24.04   -2.99  CH4
   CO2(g)            1.58     -0.16   -1.74  CO2	 Pressure  46.7 atm, phi 0.809
-  H2(g)           -11.83    -14.99   -3.16  H2
+  H2(g)           -11.37    -14.53   -3.16  H2
   H2O(g)           -0.91     -0.01    0.90  H2O	 Pressure   0.2 atm, phi 0.665
-  O2(g)           -51.96    -55.01   -3.05  O2
+  O2(g)           -52.74    -55.80   -3.05  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -3551,7 +3551,7 @@ H2O(g)            -0.67   2.136e-01  0.583   9.044e-03   1.139e-02   2.342e-03
 ----------------------------Description of solution----------------------------
 
                                        pH  =   3.178      Charge balance
-                                       pe  =  12.681      Adjusted to redox equilibrium
+                                       pe  =  12.793      Adjusted to redox equilibrium
       Specific Conductance (µS/cm,  50°C)  = 330
                           Density (g/cm³)  =   0.99780
                                Volume (L)  =   1.03988
@@ -3565,7 +3565,7 @@ H2O(g)            -0.67   2.136e-01  0.583   9.044e-03   1.139e-02   2.342e-03
                            Pressure (atm)  = 59.15
                   Electrical balance (eq)  =  -1.216e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  30
+                               Iterations  =  28
                                   Total H  = 1.109897e+02
                                   Total O  = 5.721235e+01
 
@@ -3578,26 +3578,26 @@ H2O(g)            -0.67   2.136e-01  0.583   9.044e-03   1.139e-02   2.342e-03
    OH-             8.811e-11   8.541e-11   -10.055   -10.068    -0.014     -3.87
    H2O             5.551e+01   9.858e-01     1.744    -0.006     0.000     18.19
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -105.840  -105.840     0.000     37.37
+   CH4             0.000e+00   0.000e+00  -106.739  -106.739     0.000     37.37
 C(4)          8.589e-01
    CO2             8.091e-01   8.092e-01    -0.092    -0.092     0.000     35.60
    (CO2)2          2.458e-02   2.458e-02    -1.609    -1.609     0.000     71.19
    HCO3-           6.831e-04   6.625e-04    -3.166    -3.179    -0.013     25.79
    CO3-2           8.045e-11   7.117e-11   -10.094   -10.148    -0.053     -2.68
-H(0)          2.022e-35
-   H2              1.011e-35   1.011e-35   -34.995   -34.995     0.000     28.56
-O(0)          1.963e-15
-   O2              9.815e-16   9.816e-16   -15.008   -15.008     0.000     31.79
+H(0)          1.205e-35
+   H2              6.024e-36   6.025e-36   -35.220   -35.220     0.000     28.56
+O(0)          7.600e-15
+   O2              3.800e-15   3.800e-15   -14.420   -14.420     0.000     31.79
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(323 K,  59 atm)
 
-  CH4(g)         -102.84   -105.84   -2.99  CH4
+  CH4(g)         -103.74   -106.74   -2.99  CH4
   CO2(g)            1.65     -0.09   -1.74  CO2	 Pressure  58.9 atm, phi 0.763
-  H2(g)           -31.83    -35.00   -3.16  H2
+  H2(g)           -32.06    -35.22   -3.16  H2
   H2O(g)           -0.90     -0.01    0.90  H2O	 Pressure   0.2 atm, phi 0.583
-  O2(g)           -11.95    -15.01   -3.06  O2
+  O2(g)           -11.36    -14.42   -3.06  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -3646,7 +3646,7 @@ H2O(g)            -0.61   2.437e-01  0.514   1.139e-02   1.427e-02   2.881e-03
 ----------------------------Description of solution----------------------------
 
                                        pH  =   3.156      Charge balance
-                                       pe  =  12.723      Adjusted to redox equilibrium
+                                       pe  =  12.850      Adjusted to redox equilibrium
       Specific Conductance (µS/cm,  50°C)  = 346
                           Density (g/cm³)  =   0.99898
                                Volume (L)  =   1.04261
@@ -3673,26 +3673,26 @@ H2O(g)            -0.61   2.437e-01  0.514   1.139e-02   1.427e-02   2.881e-03
    OH-             8.429e-11   8.164e-11   -10.074   -10.088    -0.014     -3.88
    H2O             5.551e+01   9.843e-01     1.744    -0.007     0.000     18.18
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -105.961  -105.961     0.000     37.37
+   CH4             0.000e+00   0.000e+00  -106.978  -106.978     0.000     37.37
 C(4)          9.501e-01
    CO2             8.899e-01   8.900e-01    -0.051    -0.051     0.000     35.58
    (CO2)2          2.973e-02   2.974e-02    -1.527    -1.527     0.000     71.17
    HCO3-           7.202e-04   6.979e-04    -3.143    -3.156    -0.014     25.83
    CO3-2           8.158e-11   7.195e-11   -10.088   -10.143    -0.055     -2.58
-H(0)          1.826e-35
-   H2              9.132e-36   9.134e-36   -35.039   -35.039     0.000     28.55
-O(0)          2.350e-15
-   O2              1.175e-15   1.175e-15   -14.930   -14.930     0.000     31.77
+H(0)          1.017e-35
+   H2              5.084e-36   5.085e-36   -35.294   -35.294     0.000     28.55
+O(0)          1.042e-14
+   O2              5.211e-15   5.212e-15   -14.283   -14.283     0.000     31.77
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(323 K,  69 atm)
 
-  CH4(g)         -102.96   -105.96   -3.00  CH4
+  CH4(g)         -103.98   -106.98   -3.00  CH4
   CO2(g)            1.70     -0.05   -1.75  CO2	 Pressure  69.2 atm, phi 0.724
-  H2(g)           -31.87    -35.04   -3.17  H2
+  H2(g)           -32.13    -35.29   -3.17  H2
   H2O(g)           -0.90     -0.01    0.90  H2O	 Pressure   0.2 atm, phi 0.514
-  O2(g)           -11.86    -14.93   -3.07  O2
+  O2(g)           -11.22    -14.28   -3.07  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -3741,7 +3741,7 @@ H2O(g)            -0.56   2.762e-01  0.456   1.427e-02   1.774e-02   3.477e-03
 ----------------------------Description of solution----------------------------
 
                                        pH  =   3.141      Charge balance
-                                       pe  =  12.654      Adjusted to redox equilibrium
+                                       pe  =  12.763      Adjusted to redox equilibrium
       Specific Conductance (µS/cm,  50°C)  = 357
                           Density (g/cm³)  =   0.99985
                                Volume (L)  =   1.04438
@@ -3768,26 +3768,26 @@ H2O(g)            -0.56   2.762e-01  0.456   1.427e-02   1.774e-02   3.477e-03
    OH-             8.202e-11   7.941e-11   -10.086   -10.100    -0.014     -3.89
    H2O             5.551e+01   9.833e-01     1.744    -0.007     0.000     18.17
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -105.271  -105.271     0.000     37.38
+   CH4             0.000e+00   0.000e+00  -106.138  -106.138     0.000     37.38
 C(4)          1.013e+00
    CO2             9.448e-01   9.449e-01    -0.025    -0.025     0.000     35.58
    (CO2)2          3.351e-02   3.352e-02    -1.475    -1.475     0.000     71.15
    HCO3-           7.453e-04   7.219e-04    -3.128    -3.142    -0.014     25.86
    CO3-2           8.247e-11   7.259e-11   -10.084   -10.139    -0.055     -2.50
-H(0)          2.659e-35
-   H2              1.330e-35   1.330e-35   -34.876   -34.876     0.000     28.55
-O(0)          1.088e-15
-   O2              5.440e-16   5.441e-16   -15.264   -15.264     0.000     31.75
+H(0)          1.614e-35
+   H2              8.068e-36   8.069e-36   -35.093   -35.093     0.000     28.55
+O(0)          4.062e-15
+   O2              2.031e-15   2.031e-15   -14.692   -14.692     0.000     31.75
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(323 K,  78 atm)
 
-  CH4(g)         -102.26   -105.27   -3.01  CH4
+  CH4(g)         -103.13   -106.14   -3.01  CH4
   CO2(g)            1.73     -0.02   -1.76  CO2	 Pressure  77.6 atm, phi 0.693
-  H2(g)           -31.70    -34.88   -3.17  H2
+  H2(g)           -31.92    -35.09   -3.17  H2
   H2O(g)           -0.90     -0.01    0.89  H2O	 Pressure   0.3 atm, phi 0.456
-  O2(g)           -12.19    -15.26   -3.07  O2
+  O2(g)           -11.62    -14.69   -3.07  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -3836,7 +3836,7 @@ H2O(g)            -0.51   3.107e-01  0.407   1.774e-02   2.186e-02   4.119e-03
 ----------------------------Description of solution----------------------------
 
                                        pH  =   3.131      Charge balance
-                                       pe  =   2.402      Adjusted to redox equilibrium
+                                       pe  =  12.921      Adjusted to redox equilibrium
       Specific Conductance (µS/cm,  50°C)  = 364
                           Density (g/cm³)  =   1.00049
                                Volume (L)  =   1.04551
@@ -3850,7 +3850,7 @@ H2O(g)            -0.51   3.107e-01  0.407   1.774e-02   2.186e-02   4.119e-03
                            Pressure (atm)  = 84.81
                   Electrical balance (eq)  =  -1.220e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  43
+                               Iterations  =  31
                                   Total H  = 1.109687e+02
                                   Total O  = 5.759384e+01
 
@@ -3862,27 +3862,27 @@ H2O(g)            -0.51   3.107e-01  0.407   1.774e-02   2.186e-02   4.119e-03
    H+              7.626e-04   7.391e-04    -3.118    -3.131    -0.014      0.00
    OH-             8.063e-11   7.803e-11   -10.094   -10.108    -0.014     -3.90
    H2O             5.551e+01   9.827e-01     1.744    -0.008     0.000     18.17
-C(-4)         6.907e-24
-   CH4             6.907e-24   6.908e-24   -23.161   -23.161     0.000     37.38
+C(-4)         0.000e+00
+   CH4             0.000e+00   0.000e+00  -107.312  -107.312     0.000     37.38
 C(4)          1.055e+00
    CO2             9.820e-01   9.821e-01    -0.008    -0.008     0.000     35.57
    (CO2)2          3.620e-02   3.621e-02    -1.441    -1.441     0.000     71.14
    HCO3-           7.626e-04   7.384e-04    -3.118    -3.132    -0.014     25.88
    CO3-2           8.319e-11   7.312e-11   -10.080   -10.136    -0.056     -2.44
-H(0)          8.826e-15
-   H2              4.413e-15   4.414e-15   -14.355   -14.355     0.000     28.55
-O(0)          0.000e+00
-   O2              0.000e+00   0.000e+00   -56.313   -56.313     0.000     31.74
+H(0)          8.088e-36
+   H2              4.044e-36   4.045e-36   -35.393   -35.393     0.000     28.55
+O(0)          1.592e-14
+   O2              7.962e-15   7.964e-15   -14.099   -14.099     0.000     31.74
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(323 K,  85 atm)
 
-  CH4(g)          -20.15    -23.16   -3.01  CH4
+  CH4(g)         -104.30   -107.31   -3.01  CH4
   CO2(g)            1.75     -0.01   -1.76  CO2	 Pressure  84.5 atm, phi 0.668
-  H2(g)           -11.18    -14.36   -3.18  H2
+  H2(g)           -32.22    -35.39   -3.18  H2
   H2O(g)           -0.90     -0.01    0.89  H2O	 Pressure   0.3 atm, phi 0.407
-  O2(g)           -53.24    -56.31   -3.07  O2
+  O2(g)           -11.03    -14.10   -3.07  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -3931,7 +3931,7 @@ H2O(g)            -0.46   3.475e-01  0.365   2.186e-02   2.666e-02   4.799e-03
 ----------------------------Description of solution----------------------------
 
                                        pH  =   3.125      Charge balance
-                                       pe  =  12.650      Adjusted to redox equilibrium
+                                       pe  =  12.956      Adjusted to redox equilibrium
       Specific Conductance (µS/cm,  50°C)  = 369
                           Density (g/cm³)  =   1.00098
                                Volume (L)  =   1.04621
@@ -3945,7 +3945,7 @@ H2O(g)            -0.46   3.475e-01  0.365   2.186e-02   2.666e-02   4.799e-03
                            Pressure (atm)  = 90.49
                   Electrical balance (eq)  =  -1.220e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  54
+                               Iterations  =  34
                                   Total H  = 1.109591e+02
                                   Total O  = 5.764790e+01
 
@@ -3958,26 +3958,26 @@ H2O(g)            -0.46   3.475e-01  0.365   2.186e-02   2.666e-02   4.799e-03
    OH-             7.974e-11   7.715e-11   -10.098   -10.113    -0.014     -3.90
    H2O             5.551e+01   9.822e-01     1.744    -0.008     0.000     18.16
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -105.082  -105.082     0.000     37.38
+   CH4             0.000e+00   0.000e+00  -107.531  -107.531     0.000     37.38
 C(4)          1.085e+00
    CO2             1.008e+00   1.008e+00     0.003     0.003     0.000     35.56
    (CO2)2          3.812e-02   3.813e-02    -1.419    -1.419     0.000     71.12
    HCO3-           7.747e-04   7.500e-04    -3.111    -3.125    -0.014     25.90
    CO3-2           8.376e-11   7.356e-11   -10.077   -10.133    -0.056     -2.39
-H(0)          2.889e-35
-   H2              1.445e-35   1.445e-35   -34.840   -34.840     0.000     28.54
-O(0)          8.968e-16
-   O2              4.484e-16   4.485e-16   -15.348   -15.348     0.000     31.72
+H(0)          7.055e-36
+   H2              3.527e-36   3.528e-36   -35.453   -35.452     0.000     28.54
+O(0)          2.068e-14
+   O2              1.034e-14   1.034e-14   -13.985   -13.985     0.000     31.72
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(323 K,  90 atm)
 
-  CH4(g)         -102.07   -105.08   -3.01  CH4
+  CH4(g)         -104.52   -107.53   -3.01  CH4
   CO2(g)            1.77      0.00   -1.76  CO2	 Pressure  90.1 atm, phi 0.648
-  H2(g)           -31.66    -34.84   -3.18  H2
+  H2(g)           -32.27    -35.45   -3.18  H2
   H2O(g)           -0.90     -0.01    0.89  H2O	 Pressure   0.3 atm, phi 0.365
-  O2(g)           -12.27    -15.35   -3.08  O2
+  O2(g)           -10.91    -13.99   -3.08  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -4026,7 +4026,7 @@ H2O(g)            -0.41   3.869e-01  0.329   2.666e-02   3.217e-02   5.510e-03
 ----------------------------Description of solution----------------------------
 
                                        pH  =   3.120      Charge balance
-                                       pe  =  12.901      Adjusted to redox equilibrium
+                                       pe  =  12.993      Adjusted to redox equilibrium
       Specific Conductance (µS/cm,  50°C)  = 373
                           Density (g/cm³)  =   1.00135
                                Volume (L)  =   1.04665
@@ -4053,26 +4053,26 @@ H2O(g)            -0.41   3.869e-01  0.329   2.666e-02   3.217e-02   5.510e-03
    OH-             7.914e-11   7.655e-11   -10.102   -10.116    -0.014     -3.91
    H2O             5.551e+01   9.819e-01     1.744    -0.008     0.000     18.16
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -107.050  -107.050     0.000     37.39
+   CH4             0.000e+00   0.000e+00  -107.784  -107.784     0.000     37.39
 C(4)          1.106e+00
    CO2             1.026e+00   1.026e+00     0.011     0.011     0.000     35.56
    (CO2)2          3.954e-02   3.955e-02    -1.403    -1.403     0.000     71.11
    HCO3-           7.838e-04   7.586e-04    -3.106    -3.120    -0.014     25.92
    CO3-2           8.424e-11   7.393e-11   -10.074   -10.131    -0.057     -2.34
-H(0)          9.229e-36
-   H2              4.615e-36   4.615e-36   -35.336   -35.336     0.000     28.54
-O(0)          8.699e-15
-   O2              4.350e-15   4.351e-15   -14.362   -14.361     0.000     31.71
+H(0)          6.048e-36
+   H2              3.024e-36   3.025e-36   -35.519   -35.519     0.000     28.54
+O(0)          2.785e-14
+   O2              1.392e-14   1.393e-14   -13.856   -13.856     0.000     31.71
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(323 K,  95 atm)
 
-  CH4(g)         -104.03   -107.05   -3.02  CH4
+  CH4(g)         -104.77   -107.78   -3.02  CH4
   CO2(g)            1.78      0.01   -1.77  CO2	 Pressure  94.9 atm, phi 0.630
-  H2(g)           -32.16    -35.34   -3.18  H2
+  H2(g)           -32.34    -35.52   -3.18  H2
   H2O(g)           -0.90     -0.01    0.89  H2O	 Pressure   0.4 atm, phi 0.329
-  O2(g)           -11.28    -14.36   -3.08  O2
+  O2(g)           -10.78    -13.86   -3.08  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -4121,7 +4121,7 @@ H2O(g)            -0.37   4.298e-01  0.297   3.217e-02   3.841e-02   6.243e-03
 ----------------------------Description of solution----------------------------
 
                                        pH  =   3.116      Charge balance
-                                       pe  =  12.991      Adjusted to redox equilibrium
+                                       pe  =  12.962      Adjusted to redox equilibrium
       Specific Conductance (µS/cm,  50°C)  = 376
                           Density (g/cm³)  =   1.00168
                                Volume (L)  =   1.04693
@@ -4148,26 +4148,26 @@ H2O(g)            -0.37   4.298e-01  0.297   3.217e-02   3.841e-02   6.243e-03
    OH-             7.869e-11   7.611e-11   -10.104   -10.119    -0.014     -3.91
    H2O             5.551e+01   9.816e-01     1.744    -0.008     0.000     18.16
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -107.730  -107.730     0.000     37.39
+   CH4             0.000e+00   0.000e+00  -107.503  -107.503     0.000     37.39
 C(4)          1.123e+00
    CO2             1.041e+00   1.041e+00     0.017     0.017     0.000     35.55
    (CO2)2          4.066e-02   4.067e-02    -1.391    -1.391     0.000     71.10
    HCO3-           7.911e-04   7.656e-04    -3.102    -3.116    -0.014     25.94
    CO3-2           8.468e-11   7.427e-11   -10.072   -10.129    -0.057     -2.30
-H(0)          6.199e-36
-   H2              3.100e-36   3.100e-36   -35.509   -35.509     0.000     28.54
-O(0)          1.910e-14
-   O2              9.552e-15   9.553e-15   -14.020   -14.020     0.000     31.70
+H(0)          7.063e-36
+   H2              3.532e-36   3.532e-36   -35.452   -35.452     0.000     28.54
+O(0)          2.023e-14
+   O2              1.012e-14   1.012e-14   -13.995   -13.995     0.000     31.70
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(323 K, 100 atm)
 
-  CH4(g)         -104.71   -107.73   -3.02  CH4
+  CH4(g)         -104.48   -107.50   -3.02  CH4
   CO2(g)            1.79      0.02   -1.77  CO2	 Pressure  99.3 atm, phi 0.615
-  H2(g)           -32.33    -35.51   -3.18  H2
+  H2(g)           -32.27    -35.45   -3.18  H2
   H2O(g)           -0.89     -0.01    0.89  H2O	 Pressure   0.4 atm, phi 0.297
-  O2(g)           -10.94    -14.02   -3.08  O2
+  O2(g)           -10.91    -13.99   -3.08  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -4216,7 +4216,7 @@ H2O(g)            -0.32   4.775e-01  0.268   3.841e-02   4.540e-02   6.987e-03
 ----------------------------Description of solution----------------------------
 
                                        pH  =   3.112      Charge balance
-                                       pe  =  12.971      Adjusted to redox equilibrium
+                                       pe  =  12.878      Adjusted to redox equilibrium
       Specific Conductance (µS/cm,  50°C)  = 379
                           Density (g/cm³)  =   1.00199
                                Volume (L)  =   1.04712
@@ -4243,26 +4243,26 @@ H2O(g)            -0.32   4.775e-01  0.268   3.841e-02   4.540e-02   6.987e-03
    OH-             7.834e-11   7.576e-11   -10.106   -10.121    -0.015     -3.92
    H2O             5.551e+01   9.814e-01     1.744    -0.008     0.000     18.15
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -107.544  -107.544     0.000     37.39
+   CH4             0.000e+00   0.000e+00  -106.798  -106.798     0.000     37.39
 C(4)          1.137e+00
    CO2             1.053e+00   1.053e+00     0.023     0.023     0.000     35.55
    (CO2)2          4.165e-02   4.166e-02    -1.380    -1.380     0.000     71.09
    HCO3-           7.977e-04   7.718e-04    -3.098    -3.112    -0.014     25.96
    CO3-2           8.511e-11   7.462e-11   -10.070   -10.127    -0.057     -2.26
-H(0)          6.854e-36
-   H2              3.427e-36   3.428e-36   -35.465   -35.465     0.000     28.54
-O(0)          1.548e-14
-   O2              7.742e-15   7.744e-15   -14.111   -14.111     0.000     31.69
+H(0)          1.053e-35
+   H2              5.265e-36   5.266e-36   -35.279   -35.278     0.000     28.54
+O(0)          9.018e-15
+   O2              4.509e-15   4.510e-15   -14.346   -14.346     0.000     31.69
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(323 K, 104 atm)
 
-  CH4(g)         -104.52   -107.54   -3.02  CH4
+  CH4(g)         -103.78   -106.80   -3.02  CH4
   CO2(g)            1.79      0.02   -1.77  CO2	 Pressure 103.7 atm, phi 0.599
-  H2(g)           -32.28    -35.47   -3.18  H2
+  H2(g)           -32.09    -35.28   -3.18  H2
   H2O(g)           -0.89     -0.01    0.89  H2O	 Pressure   0.5 atm, phi 0.268
-  O2(g)           -11.03    -14.11   -3.08  O2
+  O2(g)           -11.26    -14.35   -3.08  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -4311,7 +4311,7 @@ H2O(g)            -0.27   5.320e-01  0.241   4.540e-02   5.313e-02   7.732e-03
 ----------------------------Description of solution----------------------------
 
                                        pH  =   3.109      Charge balance
-                                       pe  =  12.832      Adjusted to redox equilibrium
+                                       pe  =  12.934      Adjusted to redox equilibrium
       Specific Conductance (µS/cm,  50°C)  = 381
                           Density (g/cm³)  =   1.00231
                                Volume (L)  =   1.04725
@@ -4325,7 +4325,7 @@ H2O(g)            -0.27   5.320e-01  0.241   4.540e-02   5.313e-02   7.732e-03
                            Pressure (atm)  = 109.16
                   Electrical balance (eq)  =  -1.220e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  37
+                               Iterations  =  33
                                   Total H  = 1.109062e+02
                                   Total O  = 5.775348e+01
 
@@ -4338,26 +4338,26 @@ H2O(g)            -0.27   5.320e-01  0.241   4.540e-02   5.313e-02   7.732e-03
    OH-             7.802e-11   7.544e-11   -10.108   -10.122    -0.015     -3.92
    H2O             5.551e+01   9.811e-01     1.744    -0.008     0.000     18.15
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -106.401  -106.401     0.000     37.39
+   CH4             0.000e+00   0.000e+00  -107.216  -107.216     0.000     37.39
 C(4)          1.151e+00
    CO2             1.065e+00   1.065e+00     0.027     0.028     0.000     35.54
    (CO2)2          4.261e-02   4.262e-02    -1.371    -1.370     0.000     71.08
    HCO3-           8.043e-04   7.781e-04    -3.095    -3.109    -0.014     25.97
    CO3-2           8.560e-11   7.500e-11   -10.068   -10.125    -0.057     -2.22
-H(0)          1.315e-35
-   H2              6.574e-36   6.575e-36   -35.182   -35.182     0.000     28.54
-O(0)          4.165e-15
-   O2              2.083e-15   2.083e-15   -14.681   -14.681     0.000     31.68
+H(0)          8.226e-36
+   H2              4.113e-36   4.114e-36   -35.386   -35.386     0.000     28.54
+O(0)          1.463e-14
+   O2              7.314e-15   7.316e-15   -14.136   -14.136     0.000     31.68
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(323 K, 109 atm)
 
-  CH4(g)         -103.38   -106.40   -3.03  CH4
+  CH4(g)         -104.19   -107.22   -3.03  CH4
   CO2(g)            1.80      0.03   -1.77  CO2	 Pressure 108.6 atm, phi 0.583
-  H2(g)           -32.00    -35.18   -3.19  H2
+  H2(g)           -32.20    -35.39   -3.19  H2
   H2O(g)           -0.89     -0.01    0.88  H2O	 Pressure   0.5 atm, phi 0.241
-  O2(g)           -11.60    -14.68   -3.09  O2
+  O2(g)           -11.05    -14.14   -3.09  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -4406,7 +4406,7 @@ H2O(g)            -0.22   5.960e-01  0.216   5.313e-02   6.160e-02   8.464e-03
 ----------------------------Description of solution----------------------------
 
                                        pH  =   3.105      Charge balance
-                                       pe  =  12.852      Adjusted to redox equilibrium
+                                       pe  =  12.712      Adjusted to redox equilibrium
       Specific Conductance (µS/cm,  50°C)  = 384
                           Density (g/cm³)  =   1.00268
                                Volume (L)  =   1.04734
@@ -4414,7 +4414,7 @@ H2O(g)            -0.22   5.960e-01  0.216   5.313e-02   6.160e-02   8.464e-03
                         Activity of water  =   0.981
                  Ionic strength (mol/kgw)  =   8.115e-04
                        Mass of water (kg)  =   9.989e-01
-                 Total alkalinity (eq/kg)  =   1.222e-09
+                 Total alkalinity (eq/kg)  =   1.221e-09
                        Total CO2 (mol/kg)  =   1.166e+00
                          Temperature (°C)  =  50.00
                            Pressure (atm)  = 115.10
@@ -4433,26 +4433,26 @@ H2O(g)            -0.22   5.960e-01  0.216   5.313e-02   6.160e-02   8.464e-03
    OH-             7.771e-11   7.513e-11   -10.110   -10.124    -0.015     -3.93
    H2O             5.551e+01   9.809e-01     1.744    -0.008     0.000     18.14
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -106.526  -106.526     0.000     37.40
+   CH4             0.000e+00   0.000e+00  -105.406  -105.406     0.000     37.40
 C(4)          1.166e+00
    CO2             1.078e+00   1.078e+00     0.033     0.033     0.000     35.54
    (CO2)2          4.362e-02   4.363e-02    -1.360    -1.360     0.000     71.07
    HCO3-           8.115e-04   7.850e-04    -3.091    -3.105    -0.014     25.99
    CO3-2           8.617e-11   7.547e-11   -10.065   -10.122    -0.058     -2.16
-H(0)          1.215e-35
-   H2              6.074e-36   6.075e-36   -35.217   -35.216     0.000     28.53
-O(0)          4.819e-15
-   O2              2.410e-15   2.410e-15   -14.618   -14.618     0.000     31.67
+H(0)          2.315e-35
+   H2              1.158e-35   1.158e-35   -34.936   -34.936     0.000     28.53
+O(0)          1.825e-15
+   O2              9.123e-16   9.124e-16   -15.040   -15.040     0.000     31.67
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(323 K, 115 atm)
 
-  CH4(g)         -103.50   -106.53   -3.03  CH4
+  CH4(g)         -102.38   -105.41   -3.03  CH4
   CO2(g)            1.81      0.03   -1.78  CO2	 Pressure 114.5 atm, phi 0.564
-  H2(g)           -32.03    -35.22   -3.19  H2
+  H2(g)           -31.75    -34.94   -3.19  H2
   H2O(g)           -0.89     -0.01    0.88  H2O	 Pressure   0.6 atm, phi 0.216
-  O2(g)           -11.53    -14.62   -3.09  O2
+  O2(g)           -11.95    -15.04   -3.09  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -4501,7 +4501,7 @@ H2O(g)            -0.17   6.730e-01  0.192   6.160e-02   7.077e-02   9.169e-03
 ----------------------------Description of solution----------------------------
 
                                        pH  =   3.100      Charge balance
-                                       pe  =  12.941      Adjusted to redox equilibrium
+                                       pe  =   2.403      Adjusted to redox equilibrium
       Specific Conductance (µS/cm,  50°C)  = 388
                           Density (g/cm³)  =   1.00313
                                Volume (L)  =   1.04741
@@ -4509,13 +4509,13 @@ H2O(g)            -0.17   6.730e-01  0.192   6.160e-02   7.077e-02   9.169e-03
                         Activity of water  =   0.981
                  Ionic strength (mol/kgw)  =   8.198e-04
                        Mass of water (kg)  =   9.987e-01
-                 Total alkalinity (eq/kg)  =   1.221e-09
+                 Total alkalinity (eq/kg)  =   1.223e-09
                        Total CO2 (mol/kg)  =   1.182e+00
                          Temperature (°C)  =  50.00
                            Pressure (atm)  = 122.58
-                  Electrical balance (eq)  =  -1.220e-09
+                  Electrical balance (eq)  =  -1.221e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  25
+                               Iterations  =  34
                                   Total H  = 1.108709e+02
                                   Total O  = 5.779678e+01
 
@@ -4527,27 +4527,27 @@ H2O(g)            -0.17   6.730e-01  0.192   6.160e-02   7.077e-02   9.169e-03
    H+              8.198e-04   7.938e-04    -3.086    -3.100    -0.014      0.00
    OH-             7.740e-11   7.482e-11   -10.111   -10.126    -0.015     -3.93
    H2O             5.551e+01   9.806e-01     1.744    -0.008     0.000     18.14
-C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -107.201  -107.201     0.000     37.40
+C(-4)         1.272e-23
+   CH4             1.272e-23   1.273e-23   -22.895   -22.895     0.000     37.40
 C(4)          1.182e+00
    CO2             1.092e+00   1.092e+00     0.038     0.038     0.000     35.53
    (CO2)2          4.476e-02   4.477e-02    -1.349    -1.349     0.000     71.05
    HCO3-           8.198e-04   7.930e-04    -3.086    -3.101    -0.014     26.02
    CO3-2           8.689e-11   7.606e-11   -10.061   -10.119    -0.058     -2.10
-H(0)          8.166e-36
-   H2              4.083e-36   4.084e-36   -35.389   -35.389     0.000     28.53
-O(0)          1.051e-14
-   O2              5.253e-15   5.254e-15   -14.280   -14.280     0.000     31.65
+H(0)          9.736e-15
+   H2              4.868e-15   4.869e-15   -14.313   -14.313     0.000     28.53
+O(0)          0.000e+00
+   O2              0.000e+00   0.000e+00   -56.294   -56.294     0.000     31.65
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(323 K, 123 atm)
 
-  CH4(g)         -104.17   -107.20   -3.03  CH4
+  CH4(g)          -19.86    -22.90   -3.03  CH4
   CO2(g)            1.82      0.04   -1.78  CO2	 Pressure 121.9 atm, phi 0.542
-  H2(g)           -32.20    -35.39   -3.19  H2
+  H2(g)           -11.12    -14.31   -3.19  H2
   H2O(g)           -0.89     -0.01    0.88  H2O	 Pressure   0.7 atm, phi 0.192
-  O2(g)           -11.19    -14.28   -3.09  O2
+  O2(g)           -53.20    -56.29   -3.09  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -4596,7 +4596,7 @@ H2O(g)            -0.12   7.673e-01  0.170   7.077e-02   8.060e-02   9.828e-03
 ----------------------------Description of solution----------------------------
 
                                        pH  =   3.095      Charge balance
-                                       pe  =  13.004      Adjusted to redox equilibrium
+                                       pe  =   2.132      Adjusted to redox equilibrium
       Specific Conductance (µS/cm,  50°C)  = 392
                           Density (g/cm³)  =   1.00368
                                Volume (L)  =   1.04745
@@ -4604,13 +4604,13 @@ H2O(g)            -0.12   7.673e-01  0.170   7.077e-02   8.060e-02   9.828e-03
                         Activity of water  =   0.980
                  Ionic strength (mol/kgw)  =   8.298e-04
                        Mass of water (kg)  =   9.985e-01
-                 Total alkalinity (eq/kg)  =   1.222e-09
+                 Total alkalinity (eq/kg)  =   1.223e-09
                        Total CO2 (mol/kg)  =   1.201e+00
                          Temperature (°C)  =  50.00
                            Pressure (atm)  = 132.16
-                  Electrical balance (eq)  =  -1.220e-09
+                  Electrical balance (eq)  =  -1.222e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  22
+                               Iterations  =  26
                                   Total H  = 1.108512e+02
                                   Total O  = 5.782314e+01
 
@@ -4622,27 +4622,27 @@ H2O(g)            -0.12   7.673e-01  0.170   7.077e-02   8.060e-02   9.828e-03
    H+              8.298e-04   8.033e-04    -3.081    -3.095    -0.014      0.00
    OH-             7.709e-11   7.451e-11   -10.113   -10.128    -0.015     -3.94
    H2O             5.551e+01   9.804e-01     1.744    -0.009     0.000     18.13
-C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -107.663  -107.662     0.000     37.41
+C(-4)         2.042e-21
+   CH4             2.042e-21   2.042e-21   -20.690   -20.690     0.000     37.41
 C(4)          1.201e+00
    CO2             1.108e+00   1.108e+00     0.044     0.044     0.000     35.52
    (CO2)2          4.606e-02   4.607e-02    -1.337    -1.337     0.000     71.03
    HCO3-           8.298e-04   8.024e-04    -3.081    -3.096    -0.015     26.06
    CO3-2           8.782e-11   7.681e-11   -10.056   -10.115    -0.058     -2.01
-H(0)          6.194e-36
-   H2              3.097e-36   3.098e-36   -35.509   -35.509     0.000     28.53
-O(0)          1.790e-14
-   O2              8.951e-15   8.953e-15   -14.048   -14.048     0.000     31.63
+H(0)          3.429e-14
+   H2              1.714e-14   1.715e-14   -13.766   -13.766     0.000     28.53
+O(0)          0.000e+00
+   O2              0.000e+00   0.000e+00   -57.396   -57.396     0.000     31.63
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(323 K, 132 atm)
 
-  CH4(g)         -104.62   -107.66   -3.04  CH4
+  CH4(g)          -17.65    -20.69   -3.04  CH4
   CO2(g)            1.83      0.04   -1.79  CO2	 Pressure 131.4 atm, phi 0.516
-  H2(g)           -32.31    -35.51   -3.20  H2
+  H2(g)           -10.57    -13.77   -3.20  H2
   H2O(g)           -0.89     -0.01    0.88  H2O	 Pressure   0.8 atm, phi 0.170
-  O2(g)           -10.95    -14.05   -3.10  O2
+  O2(g)           -54.30    -57.40   -3.10  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -4691,7 +4691,7 @@ H2O(g)            -0.05   8.845e-01  0.148   8.060e-02   9.102e-02   1.042e-02
 ----------------------------Description of solution----------------------------
 
                                        pH  =   3.089      Charge balance
-                                       pe  =  13.053      Adjusted to redox equilibrium
+                                       pe  =   2.038      Adjusted to redox equilibrium
       Specific Conductance (µS/cm,  50°C)  = 398
                           Density (g/cm³)  =   1.00438
                                Volume (L)  =   1.04745
@@ -4699,11 +4699,11 @@ H2O(g)            -0.05   8.845e-01  0.148   8.060e-02   9.102e-02   1.042e-02
                         Activity of water  =   0.980
                  Ionic strength (mol/kgw)  =   8.417e-04
                        Mass of water (kg)  =   9.983e-01
-                 Total alkalinity (eq/kg)  =   1.222e-09
+                 Total alkalinity (eq/kg)  =   1.223e-09
                        Total CO2 (mol/kg)  =   1.221e+00
                          Temperature (°C)  =  50.00
                            Pressure (atm)  = 144.52
-                  Electrical balance (eq)  =  -1.220e-09
+                  Electrical balance (eq)  =  -1.221e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
                                Iterations  =  44
                                   Total H  = 1.108304e+02
@@ -4717,27 +4717,27 @@ H2O(g)            -0.05   8.845e-01  0.148   8.060e-02   9.102e-02   1.042e-02
    H+              8.417e-04   8.147e-04    -3.075    -3.089    -0.014      0.00
    OH-             7.679e-11   7.420e-11   -10.115   -10.130    -0.015     -3.96
    H2O             5.551e+01   9.800e-01     1.744    -0.009     0.000     18.12
-C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -108.005  -108.005     0.000     37.41
+C(-4)         1.295e-20
+   CH4             1.295e-20   1.295e-20   -19.888   -19.888     0.000     37.41
 C(4)          1.221e+00
    CO2             1.125e+00   1.126e+00     0.051     0.051     0.000     35.50
    (CO2)2          4.756e-02   4.757e-02    -1.323    -1.323     0.000     71.01
    HCO3-           8.417e-04   8.138e-04    -3.075    -3.089    -0.015     26.10
    CO3-2           8.902e-11   7.780e-11   -10.051   -10.109    -0.059     -1.91
-H(0)          5.019e-36
-   H2              2.510e-36   2.510e-36   -35.600   -35.600     0.000     28.52
-O(0)          2.659e-14
-   O2              1.330e-14   1.330e-14   -13.876   -13.876     0.000     31.61
+H(0)          5.371e-14
+   H2              2.686e-14   2.686e-14   -13.571   -13.571     0.000     28.52
+O(0)          0.000e+00
+   O2              0.000e+00   0.000e+00   -57.797   -57.797     0.000     31.61
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(323 K, 145 atm)
 
-  CH4(g)         -104.96   -108.01   -3.05  CH4
+  CH4(g)          -16.84    -19.89   -3.05  CH4
   CO2(g)            1.85      0.05   -1.79  CO2	 Pressure 143.6 atm, phi 0.488
-  H2(g)           -32.40    -35.60   -3.20  H2
+  H2(g)           -10.37    -13.57   -3.20  H2
   H2O(g)           -0.88     -0.01    0.87  H2O	 Pressure   0.9 atm, phi 0.148
-  O2(g)           -10.77    -13.88   -3.10  O2
+  O2(g)           -54.69    -57.80   -3.10  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -4786,7 +4786,7 @@ H2O(g)             0.01   1.031e+00  0.129   9.102e-02   1.020e-01   1.094e-02
 ----------------------------Description of solution----------------------------
 
                                        pH  =   3.082      Charge balance
-                                       pe  =  12.930      Adjusted to redox equilibrium
+                                       pe  =   1.998      Adjusted to redox equilibrium
       Specific Conductance (µS/cm,  50°C)  = 404
                           Density (g/cm³)  =   1.00524
                                Volume (L)  =   1.04738
@@ -4794,11 +4794,11 @@ H2O(g)             0.01   1.031e+00  0.129   9.102e-02   1.020e-01   1.094e-02
                         Activity of water  =   0.980
                  Ionic strength (mol/kgw)  =   8.561e-04
                        Mass of water (kg)  =   9.981e-01
-                 Total alkalinity (eq/kg)  =   1.218e-09
+                 Total alkalinity (eq/kg)  =   1.220e-09
                        Total CO2 (mol/kg)  =   1.245e+00
                          Temperature (°C)  =  50.00
                            Pressure (atm)  = 160.38
-                  Electrical balance (eq)  =  -1.216e-09
+                  Electrical balance (eq)  =  -1.218e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
                                Iterations  =  43
                                   Total H  = 1.108085e+02
@@ -4812,27 +4812,27 @@ H2O(g)             0.01   1.031e+00  0.129   9.102e-02   1.020e-01   1.094e-02
    H+              8.561e-04   8.285e-04    -3.067    -3.082    -0.014      0.00
    OH-             7.651e-11   7.391e-11   -10.116   -10.131    -0.015     -3.97
    H2O             5.551e+01   9.797e-01     1.744    -0.009     0.000     18.11
-C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -106.970  -106.970     0.000     37.42
+C(-4)         3.082e-20
+   CH4             3.082e-20   3.082e-20   -19.511   -19.511     0.000     37.42
 C(4)          1.245e+00
    CO2             1.146e+00   1.146e+00     0.059     0.059     0.000     35.49
    (CO2)2          4.929e-02   4.930e-02    -1.307    -1.307     0.000     70.97
    HCO3-           8.561e-04   8.276e-04    -3.067    -3.082    -0.015     26.16
    CO3-2           9.056e-11   7.907e-11   -10.043   -10.102    -0.059     -1.77
-H(0)          8.964e-36
-   H2              4.482e-36   4.483e-36   -35.349   -35.348     0.000     28.51
-O(0)          8.076e-15
-   O2              4.038e-15   4.039e-15   -14.394   -14.394     0.000     31.58
+H(0)          6.565e-14
+   H2              3.283e-14   3.283e-14   -13.484   -13.484     0.000     28.51
+O(0)          0.000e+00
+   O2              0.000e+00   0.000e+00   -57.985   -57.985     0.000     31.58
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(323 K, 160 atm)
 
-  CH4(g)         -103.91   -106.97   -3.06  CH4
+  CH4(g)          -16.45    -19.51   -3.06  CH4
   CO2(g)            1.86      0.06   -1.80  CO2	 Pressure 159.3 atm, phi 0.457
-  H2(g)           -32.14    -35.35   -3.21  H2
+  H2(g)           -10.27    -13.48   -3.21  H2
   H2O(g)           -0.88     -0.01    0.87  H2O	 Pressure   1.0 atm, phi 0.129
-  O2(g)           -11.28    -14.39   -3.11  O2
+  O2(g)           -54.87    -57.99   -3.11  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -4881,7 +4881,7 @@ H2O(g)             0.08   1.215e+00  0.111   1.020e-01   1.133e-01   1.134e-02
 ----------------------------Description of solution----------------------------
 
                                        pH  =   3.073      Charge balance
-                                       pe  =  12.959      Adjusted to redox equilibrium
+                                       pe  =   1.972      Adjusted to redox equilibrium
       Specific Conductance (µS/cm,  50°C)  = 412
                           Density (g/cm³)  =   1.00631
                                Volume (L)  =   1.04724
@@ -4889,11 +4889,11 @@ H2O(g)             0.08   1.215e+00  0.111   1.020e-01   1.133e-01   1.134e-02
                         Activity of water  =   0.979
                  Ionic strength (mol/kgw)  =   8.735e-04
                        Mass of water (kg)  =   9.979e-01
-                 Total alkalinity (eq/kg)  =   1.218e-09
+                 Total alkalinity (eq/kg)  =   1.220e-09
                        Total CO2 (mol/kg)  =   1.272e+00
                          Temperature (°C)  =  50.00
                            Pressure (atm)  = 180.60
-                  Electrical balance (eq)  =  -1.216e-09
+                  Electrical balance (eq)  =  -1.218e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
                                Iterations  =  56
                                   Total H  = 1.107858e+02
@@ -4907,27 +4907,27 @@ H2O(g)             0.08   1.215e+00  0.111   1.020e-01   1.133e-01   1.134e-02
    H+              8.735e-04   8.451e-04    -3.059    -3.073    -0.014      0.00
    OH-             7.627e-11   7.366e-11   -10.118   -10.133    -0.015     -3.99
    H2O             5.551e+01   9.792e-01     1.744    -0.009     0.000     18.09
-C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -107.134  -107.134     0.000     37.43
+C(-4)         5.807e-20
+   CH4             5.807e-20   5.808e-20   -19.236   -19.236     0.000     37.43
 C(4)          1.272e+00
    CO2             1.169e+00   1.169e+00     0.068     0.068     0.000     35.47
    (CO2)2          5.130e-02   5.131e-02    -1.290    -1.290     0.000     70.93
    HCO3-           8.735e-04   8.441e-04    -3.059    -3.074    -0.015     26.23
    CO3-2           9.255e-11   8.072e-11   -10.034   -10.093    -0.059     -1.59
-H(0)          7.998e-36
-   H2              3.999e-36   4.000e-36   -35.398   -35.398     0.000     28.51
-O(0)          9.740e-15
-   O2              4.870e-15   4.871e-15   -14.312   -14.312     0.000     31.53
+H(0)          7.543e-14
+   H2              3.771e-14   3.772e-14   -13.424   -13.423     0.000     28.51
+O(0)          0.000e+00
+   O2              0.000e+00   0.000e+00   -58.123   -58.123     0.000     31.53
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(323 K, 181 atm)
 
-  CH4(g)         -104.06   -107.13   -3.07  CH4
+  CH4(g)          -16.17    -19.24   -3.07  CH4
   CO2(g)            1.88      0.07   -1.82  CO2	 Pressure 179.4 atm, phi 0.426
-  H2(g)           -32.18    -35.40   -3.22  H2
+  H2(g)           -10.20    -13.42   -3.22  H2
   H2O(g)           -0.87     -0.01    0.86  H2O	 Pressure   1.2 atm, phi 0.111
-  O2(g)           -11.19    -14.31   -3.12  O2
+  O2(g)           -55.00    -58.12   -3.12  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -4976,7 +4976,7 @@ H2O(g)             0.16   1.445e+00  0.095   1.133e-01   1.249e-01   1.161e-02
 ----------------------------Description of solution----------------------------
 
                                        pH  =   3.063      Charge balance
-                                       pe  =  13.006      Adjusted to redox equilibrium
+                                       pe  =   1.908      Adjusted to redox equilibrium
       Specific Conductance (µS/cm,  50°C)  = 421
                           Density (g/cm³)  =   1.00763
                                Volume (L)  =   1.04697
@@ -4984,11 +4984,11 @@ H2O(g)             0.16   1.445e+00  0.095   1.133e-01   1.249e-01   1.161e-02
                         Activity of water  =   0.979
                  Ionic strength (mol/kgw)  =   8.944e-04
                        Mass of water (kg)  =   9.977e-01
-                 Total alkalinity (eq/kg)  =   1.218e-09
+                 Total alkalinity (eq/kg)  =   1.220e-09
                        Total CO2 (mol/kg)  =   1.303e+00
                          Temperature (°C)  =  50.00
                            Pressure (atm)  = 206.19
-                  Electrical balance (eq)  =  -1.216e-09
+                  Electrical balance (eq)  =  -1.217e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
                                Iterations  =  65
                                   Total H  = 1.107626e+02
@@ -5002,27 +5002,27 @@ H2O(g)             0.16   1.445e+00  0.095   1.133e-01   1.249e-01   1.161e-02
    H+              8.944e-04   8.650e-04    -3.048    -3.063    -0.015      0.00
    OH-             7.611e-11   7.347e-11   -10.119   -10.134    -0.015     -4.02
    H2O             5.551e+01   9.787e-01     1.744    -0.009     0.000     18.07
-C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -107.434  -107.434     0.000     37.44
+C(-4)         2.221e-19
+   CH4             2.221e-19   2.221e-19   -18.653   -18.653     0.000     37.44
 C(4)          1.303e+00
    CO2             1.195e+00   1.195e+00     0.077     0.077     0.000     35.44
    (CO2)2          5.359e-02   5.360e-02    -1.271    -1.271     0.000     70.88
    HCO3-           8.944e-04   8.641e-04    -3.048    -3.063    -0.015     26.32
    CO3-2           9.511e-11   8.283e-11   -10.022   -10.082    -0.060     -1.38
-H(0)          6.572e-36
-   H2              3.286e-36   3.287e-36   -35.483   -35.483     0.000     28.49
-O(0)          1.370e-14
-   O2              6.852e-15   6.853e-15   -14.164   -14.164     0.000     31.48
+H(0)          1.030e-13
+   H2              5.149e-14   5.150e-14   -13.288   -13.288     0.000     28.49
+O(0)          0.000e+00
+   O2              0.000e+00   0.000e+00   -58.416   -58.416     0.000     31.48
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(323 K, 206 atm)
 
-  CH4(g)         -104.35   -107.43   -3.09  CH4
+  CH4(g)          -15.57    -18.65   -3.09  CH4
   CO2(g)            1.91      0.08   -1.83  CO2	 Pressure 204.7 atm, phi 0.394
-  H2(g)           -32.25    -35.48   -3.23  H2
+  H2(g)           -10.06    -13.29   -3.23  H2
   H2O(g)           -0.86     -0.01    0.86  H2O	 Pressure   1.4 atm, phi 0.095
-  O2(g)           -11.03    -14.16   -3.14  O2
+  O2(g)           -55.28    -58.42   -3.14  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -5071,7 +5071,7 @@ H2O(g)             0.24   1.731e+00  0.081   1.249e-01   1.366e-01   1.171e-02
 ----------------------------Description of solution----------------------------
 
                                        pH  =   3.051      Charge balance
-                                       pe  =  13.077      Adjusted to redox equilibrium
+                                       pe  =   1.912      Adjusted to redox equilibrium
       Specific Conductance (µS/cm,  50°C)  = 432
                           Density (g/cm³)  =   1.00924
                                Volume (L)  =   1.04656
@@ -5079,11 +5079,11 @@ H2O(g)             0.24   1.731e+00  0.081   1.249e-01   1.366e-01   1.171e-02
                         Activity of water  =   0.978
                  Ionic strength (mol/kgw)  =   9.196e-04
                        Mass of water (kg)  =   9.975e-01
-                 Total alkalinity (eq/kg)  =   1.218e-09
+                 Total alkalinity (eq/kg)  =   1.220e-09
                        Total CO2 (mol/kg)  =   1.337e+00
                          Temperature (°C)  =  50.00
                            Pressure (atm)  = 238.31
-                  Electrical balance (eq)  =  -1.215e-09
+                  Electrical balance (eq)  =  -1.217e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
                                Iterations  =  75
                                   Total H  = 1.107392e+02
@@ -5097,27 +5097,27 @@ H2O(g)             0.24   1.731e+00  0.081   1.249e-01   1.366e-01   1.171e-02
    H+              9.196e-04   8.890e-04    -3.036    -3.051    -0.015      0.00
    OH-             7.605e-11   7.339e-11   -10.119   -10.134    -0.015     -4.04
    H2O             5.551e+01   9.782e-01     1.744    -0.010     0.000     18.05
-C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -107.915  -107.915     0.000     37.46
+C(-4)         2.550e-19
+   CH4             2.550e-19   2.551e-19   -18.593   -18.593     0.000     37.46
 C(4)          1.337e+00
    CO2             1.223e+00   1.224e+00     0.088     0.088     0.000     35.41
    (CO2)2          5.620e-02   5.621e-02    -1.250    -1.250     0.000     70.81
    HCO3-           9.196e-04   8.880e-04    -3.036    -3.052    -0.015     26.43
    CO3-2           9.837e-11   8.553e-11   -10.007   -10.068    -0.061     -1.11
-H(0)          4.838e-36
-   H2              2.419e-36   2.419e-36   -35.616   -35.616     0.000     28.48
-O(0)          2.372e-14
-   O2              1.186e-14   1.186e-14   -13.926   -13.926     0.000     31.42
+H(0)          1.036e-13
+   H2              5.178e-14   5.179e-14   -13.286   -13.286     0.000     28.48
+O(0)          0.000e+00
+   O2              0.000e+00   0.000e+00   -58.449   -58.449     0.000     31.42
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(323 K, 238 atm)
 
-  CH4(g)         -104.81   -107.92   -3.10  CH4
+  CH4(g)          -15.49    -18.59   -3.10  CH4
   CO2(g)            1.94      0.09   -1.85  CO2	 Pressure 236.6 atm, phi 0.365
-  H2(g)           -32.37    -35.62   -3.25  H2
+  H2(g)           -10.04    -13.29   -3.25  H2
   H2O(g)           -0.86     -0.01    0.85  H2O	 Pressure   1.7 atm, phi 0.081
-  O2(g)           -10.77    -13.93   -3.15  O2
+  O2(g)           -55.30    -58.45   -3.15  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -5166,7 +5166,7 @@ H2O(g)             0.32   2.086e+00  0.069   1.366e-01   1.482e-01   1.162e-02
 ----------------------------Description of solution----------------------------
 
                                        pH  =   3.037      Charge balance
-                                       pe  =  13.058      Adjusted to redox equilibrium
+                                       pe  =   1.910      Adjusted to redox equilibrium
       Specific Conductance (µS/cm,  50°C)  = 446
                           Density (g/cm³)  =   1.01120
                                Volume (L)  =   1.04594
@@ -5174,11 +5174,11 @@ H2O(g)             0.32   2.086e+00  0.069   1.366e-01   1.482e-01   1.162e-02
                         Activity of water  =   0.978
                  Ionic strength (mol/kgw)  =   9.498e-04
                        Mass of water (kg)  =   9.973e-01
-                 Total alkalinity (eq/kg)  =   1.219e-09
+                 Total alkalinity (eq/kg)  =   1.220e-09
                        Total CO2 (mol/kg)  =   1.374e+00
                          Temperature (°C)  =  50.00
                            Pressure (atm)  = 278.39
-                  Electrical balance (eq)  =  -1.215e-09
+                  Electrical balance (eq)  =  -1.217e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
                                Iterations  =  86
                                   Total H  = 1.107160e+02
@@ -5192,27 +5192,27 @@ H2O(g)             0.32   2.086e+00  0.069   1.366e-01   1.482e-01   1.162e-02
    H+              9.498e-04   9.178e-04    -3.022    -3.037    -0.015      0.00
    OH-             7.616e-11   7.346e-11   -10.118   -10.134    -0.016     -4.08
    H2O             5.551e+01   9.776e-01     1.744    -0.010     0.000     18.02
-C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -107.667  -107.667     0.000     37.48
+C(-4)         3.264e-19
+   CH4             3.264e-19   3.265e-19   -18.486   -18.486     0.000     37.48
 C(4)          1.374e+00
    CO2             1.255e+00   1.255e+00     0.099     0.099     0.000     35.37
    (CO2)2          5.915e-02   5.916e-02    -1.228    -1.228     0.000     70.73
    HCO3-           9.498e-04   9.167e-04    -3.022    -3.038    -0.015     26.56
    CO3-2           1.025e-10   8.898e-11    -9.989   -10.051    -0.062     -0.79
-H(0)          5.390e-36
-   H2              2.695e-36   2.695e-36   -35.569   -35.569     0.000     28.46
-O(0)          1.765e-14
-   O2              8.823e-15   8.825e-15   -14.054   -14.054     0.000     31.34
+H(0)          1.063e-13
+   H2              5.317e-14   5.318e-14   -13.274   -13.274     0.000     28.46
+O(0)          0.000e+00
+   O2              0.000e+00   0.000e+00   -58.506   -58.506     0.000     31.34
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(323 K, 278 atm)
 
-  CH4(g)         -104.54   -107.67   -3.13  CH4
+  CH4(g)          -15.36    -18.49   -3.13  CH4
   CO2(g)            1.97      0.10   -1.87  CO2	 Pressure 276.3 atm, phi 0.338
-  H2(g)           -32.30    -35.57   -3.27  H2
+  H2(g)           -10.01    -13.27   -3.27  H2
   H2O(g)           -0.84     -0.01    0.83  H2O	 Pressure   2.1 atm, phi 0.069
-  O2(g)           -10.88    -14.05   -3.17  O2
+  O2(g)           -55.33    -58.51   -3.17  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -5261,7 +5261,7 @@ H2O(g)             0.40   2.523e+00  0.059   1.482e-01   1.595e-01   1.130e-02
 ----------------------------Description of solution----------------------------
 
                                        pH  =   3.021      Charge balance
-                                       pe  =  14.519      Adjusted to redox equilibrium
+                                       pe  =   1.871      Adjusted to redox equilibrium
       Specific Conductance (µS/cm,  50°C)  = 463
                           Density (g/cm³)  =   1.01357
                                Volume (L)  =   1.04507
@@ -5269,13 +5269,13 @@ H2O(g)             0.40   2.523e+00  0.059   1.482e-01   1.595e-01   1.130e-02
                         Activity of water  =   0.977
                  Ionic strength (mol/kgw)  =   9.860e-04
                        Mass of water (kg)  =   9.971e-01
-                 Total alkalinity (eq/kg)  =   1.219e-09
+                 Total alkalinity (eq/kg)  =   1.220e-09
                        Total CO2 (mol/kg)  =   1.416e+00
                          Temperature (°C)  =  50.00
                            Pressure (atm)  = 328.12
-                  Electrical balance (eq)  =  -1.215e-09
+                  Electrical balance (eq)  =  -1.217e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  43 (144 overall)
+                               Iterations  =  44 (145 overall)
                                   Total H  = 1.106934e+02
                                   Total O  = 5.816996e+01
 
@@ -5287,27 +5287,27 @@ H2O(g)             0.40   2.523e+00  0.059   1.482e-01   1.595e-01   1.130e-02
    H+              9.860e-04   9.524e-04    -3.006    -3.021    -0.015      0.00
    OH-             7.650e-11   7.375e-11   -10.116   -10.132    -0.016     -4.12
    H2O             5.551e+01   9.770e-01     1.744    -0.010     0.000     17.98
-C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -119.243  -119.243     0.000     37.50
+C(-4)         8.626e-19
+   CH4             8.626e-19   8.628e-19   -18.064   -18.064     0.000     37.50
 C(4)          1.416e+00
    CO2             1.290e+00   1.290e+00     0.111     0.111     0.000     35.32
    (CO2)2          6.246e-02   6.248e-02    -1.204    -1.204     0.000     70.63
    HCO3-           9.860e-04   9.512e-04    -3.006    -3.022    -0.016     26.72
    CO3-2           1.078e-10   9.339e-11    -9.967   -10.030    -0.062     -0.39
-H(0)          6.592e-39
-   H2              3.296e-39   3.297e-39   -38.482   -38.482     0.000     28.45
-O(0)          1.069e-08
-   O2              5.344e-09   5.345e-09    -8.272    -8.272     0.000     31.25
+H(0)          1.299e-13
+   H2              6.497e-14   6.499e-14   -13.187   -13.187     0.000     28.45
+O(0)          0.000e+00
+   O2              0.000e+00   0.000e+00   -58.723   -58.723     0.000     31.25
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(323 K, 328 atm)
 
-  CH4(g)         -116.08   -119.24   -3.16  CH4
+  CH4(g)          -14.90    -18.06   -3.16  CH4
   CO2(g)            2.01      0.11   -1.90  CO2	 Pressure 325.6 atm, phi 0.315
-  H2(g)           -35.19    -38.48   -3.29  H2
+  H2(g)            -9.90    -13.19   -3.29  H2
   H2O(g)           -0.83     -0.01    0.82  H2O	 Pressure   2.5 atm, phi 0.059
-  O2(g)            -5.07     -8.27   -3.20  O2
+  O2(g)           -55.53    -58.72   -3.20  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -5356,7 +5356,7 @@ H2O(g)             0.48   3.055e+00  0.050   1.595e-01   1.702e-01   1.071e-02
 ----------------------------Description of solution----------------------------
 
                                        pH  =   3.003      Charge balance
-                                       pe  =  14.536      Adjusted to redox equilibrium
+                                       pe  =  14.086      Adjusted to redox equilibrium
       Specific Conductance (µS/cm,  50°C)  = 482
                           Density (g/cm³)  =   1.01643
                                Volume (L)  =   1.04387
@@ -5370,7 +5370,7 @@ H2O(g)             0.48   3.055e+00  0.050   1.595e-01   1.702e-01   1.071e-02
                            Pressure (atm)  = 389.62
                   Electrical balance (eq)  =  -1.215e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  35 (136 overall)
+                               Iterations  = 126 (227 overall)
                                   Total H  = 1.106719e+02
                                   Total O  = 5.824829e+01
 
@@ -5383,26 +5383,26 @@ H2O(g)             0.48   3.055e+00  0.050   1.595e-01   1.702e-01   1.071e-02
    OH-             7.716e-11   7.434e-11   -10.113   -10.129    -0.016     -4.17
    H2O             5.551e+01   9.763e-01     1.744    -0.010     0.000     17.94
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -119.260  -119.260     0.000     37.52
+   CH4             0.000e+00   0.000e+00  -115.657  -115.657     0.000     37.52
 C(4)          1.461e+00
    CO2             1.327e+00   1.328e+00     0.123     0.123     0.000     35.26
    (CO2)2          6.615e-02   6.616e-02    -1.179    -1.179     0.000     70.51
    HCO3-           1.030e-03   9.926e-04    -2.987    -3.003    -0.016     26.91
    CO3-2           1.147e-10   9.905e-11    -9.941   -10.004    -0.064      0.08
-H(0)          6.203e-39
-   H2              3.102e-39   3.102e-39   -38.508   -38.508     0.000     28.42
-O(0)          1.069e-08
-   O2              5.345e-09   5.346e-09    -8.272    -8.272     0.000     31.14
+H(0)          4.935e-38
+   H2              2.468e-38   2.468e-38   -37.608   -37.608     0.000     28.42
+O(0)          2.322e-10
+   O2              1.161e-10   1.161e-10    -9.935    -9.935     0.000     31.14
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(323 K, 390 atm)
 
-  CH4(g)         -116.06   -119.26   -3.20  CH4
+  CH4(g)         -112.46   -115.66   -3.20  CH4
   CO2(g)            2.06      0.12   -1.94  CO2	 Pressure 386.6 atm, phi 0.296
-  H2(g)           -35.19    -38.51   -3.32  H2
+  H2(g)           -34.29    -37.61   -3.32  H2
   H2O(g)           -0.81     -0.01    0.80  H2O	 Pressure   3.1 atm, phi 0.050
-  O2(g)            -5.04     -8.27   -3.23  O2
+  O2(g)            -6.71     -9.94   -3.23  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -5451,7 +5451,7 @@ H2O(g)             0.57   3.696e+00  0.044   1.702e-01   1.801e-01   9.820e-03
 ----------------------------Description of solution----------------------------
 
                                        pH  =   2.981      Charge balance
-                                       pe  =  14.556      Adjusted to redox equilibrium
+                                       pe  =  14.106      Adjusted to redox equilibrium
       Specific Conductance (µS/cm,  50°C)  = 507
                           Density (g/cm³)  =   1.01986
                                Volume (L)  =   1.04226
@@ -5478,26 +5478,26 @@ H2O(g)             0.57   3.696e+00  0.044   1.702e-01   1.801e-01   9.820e-03
    OH-             7.827e-11   7.534e-11   -10.106   -10.123    -0.017     -4.22
    H2O             5.551e+01   9.755e-01     1.744    -0.011     0.000     17.88
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -119.283  -119.283     0.000     37.55
+   CH4             0.000e+00   0.000e+00  -115.680  -115.680     0.000     37.55
 C(4)          1.509e+00
    CO2             1.368e+00   1.368e+00     0.136     0.136     0.000     35.18
    (CO2)2          7.022e-02   7.023e-02    -1.154    -1.153     0.000     70.37
    HCO3-           1.082e-03   1.042e-03    -2.966    -2.982    -0.016     27.14
    CO3-2           1.235e-10   1.063e-10    -9.909    -9.973    -0.065      0.64
-H(0)          5.756e-39
-   H2              2.878e-39   2.879e-39   -38.541   -38.541     0.000     28.39
-O(0)          1.069e-08
-   O2              5.346e-09   5.347e-09    -8.272    -8.272     0.000     31.01
+H(0)          4.580e-38
+   H2              2.290e-38   2.290e-38   -37.640   -37.640     0.000     28.39
+O(0)          2.322e-10
+   O2              1.161e-10   1.161e-10    -9.935    -9.935     0.000     31.01
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(323 K, 466 atm)
 
-  CH4(g)         -116.04   -119.28   -3.25  CH4
+  CH4(g)         -112.44   -115.68   -3.25  CH4
   CO2(g)            2.11      0.14   -1.98  CO2	 Pressure 461.8 atm, phi 0.282
-  H2(g)           -35.19    -38.54   -3.35  H2
+  H2(g)           -34.29    -37.64   -3.35  H2
   H2O(g)           -0.79     -0.01    0.78  H2O	 Pressure   3.7 atm, phi 0.044
-  O2(g)            -5.01     -8.27   -3.27  O2
+  O2(g)            -6.67     -9.94   -3.27  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -5546,7 +5546,7 @@ H2O(g)             0.65   4.463e+00  0.039   1.801e-01   1.886e-01   8.575e-03
 ----------------------------Description of solution----------------------------
 
                                        pH  =   2.957      Charge balance
-                                       pe  =  14.579      Adjusted to redox equilibrium
+                                       pe  =  14.129      Adjusted to redox equilibrium
       Specific Conductance (µS/cm,  50°C)  = 536
                           Density (g/cm³)  =   1.02395
                                Volume (L)  =   1.04014
@@ -5573,26 +5573,26 @@ H2O(g)             0.65   4.463e+00  0.039   1.801e-01   1.886e-01   8.575e-03
    OH-             7.998e-11   7.693e-11   -10.097   -10.114    -0.017     -4.28
    H2O             5.551e+01   9.747e-01     1.744    -0.011     0.000     17.82
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -119.314  -119.314     0.000     37.58
+   CH4             0.000e+00   0.000e+00  -115.711  -115.711     0.000     37.58
 C(4)          1.561e+00
    CO2             1.410e+00   1.410e+00     0.149     0.149     0.000     35.10
    (CO2)2          7.466e-02   7.468e-02    -1.127    -1.127     0.000     70.20
    HCO3-           1.146e-03   1.103e-03    -2.941    -2.958    -0.017     27.41
    CO3-2           1.349e-10   1.158e-10    -9.870    -9.936    -0.066      1.29
-H(0)          5.251e-39
-   H2              2.626e-39   2.626e-39   -38.581   -38.581     0.000     28.36
-O(0)          1.069e-08
-   O2              5.347e-09   5.348e-09    -8.272    -8.272     0.000     30.85
+H(0)          4.178e-38
+   H2              2.089e-38   2.090e-38   -37.680   -37.680     0.000     28.36
+O(0)          2.323e-10
+   O2              1.161e-10   1.162e-10    -9.935    -9.935     0.000     30.85
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(323 K, 559 atm)
 
-  CH4(g)         -116.01   -119.31   -3.30  CH4
+  CH4(g)         -112.41   -115.71   -3.30  CH4
   CO2(g)            2.18      0.15   -2.03  CO2	 Pressure 554.6 atm, phi 0.274
-  H2(g)           -35.19    -38.58   -3.40  H2
+  H2(g)           -34.28    -37.68   -3.40  H2
   H2O(g)           -0.76     -0.01    0.75  H2O	 Pressure   4.5 atm, phi 0.039
-  O2(g)            -4.96     -8.27   -3.31  O2
+  O2(g)            -6.62     -9.93   -3.31  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -5641,7 +5641,7 @@ H2O(g)             0.73   5.366e+00  0.035   1.886e-01   1.956e-01   6.925e-03
 ----------------------------Description of solution----------------------------
 
                                        pH  =   2.929      Charge balance
-                                       pe  =  14.605      Adjusted to redox equilibrium
+                                       pe  =  14.154      Adjusted to redox equilibrium
       Specific Conductance (µS/cm,  50°C)  = 572
                           Density (g/cm³)  =   1.02885
                                Volume (L)  =   1.03737
@@ -5653,7 +5653,7 @@ H2O(g)             0.73   5.366e+00  0.035   1.886e-01   1.956e-01   6.925e-03
                        Total CO2 (mol/kg)  =   1.615e+00
                          Temperature (°C)  =  50.00
                            Pressure (atm)  = 674.65
-                  Electrical balance (eq)  =  -1.214e-09
+                  Electrical balance (eq)  =  -1.215e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
                                Iterations  =  36 (137 overall)
                                   Total H  = 1.106213e+02
@@ -5668,26 +5668,26 @@ H2O(g)             0.73   5.366e+00  0.035   1.886e-01   1.956e-01   6.925e-03
    OH-             8.256e-11   7.933e-11   -10.083   -10.101    -0.017     -4.35
    H2O             5.551e+01   9.739e-01     1.744    -0.011     0.000     17.74
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -119.355  -119.355     0.000     37.61
+   CH4             0.000e+00   0.000e+00  -115.752  -115.752     0.000     37.61
 C(4)          1.615e+00
    CO2             1.455e+00   1.455e+00     0.163     0.163     0.000     35.00
    (CO2)2          7.945e-02   7.947e-02    -1.100    -1.100     0.000     69.99
    HCO3-           1.223e-03   1.176e-03    -2.913    -2.930    -0.017     27.73
    CO3-2           1.500e-10   1.283e-10    -9.824    -9.892    -0.068      2.06
-H(0)          4.690e-39
-   H2              2.345e-39   2.346e-39   -38.630   -38.630     0.000     28.33
-O(0)          1.069e-08
-   O2              5.347e-09   5.349e-09    -8.272    -8.272     0.000     30.67
+H(0)          3.732e-38
+   H2              1.866e-38   1.866e-38   -37.729   -37.729     0.000     28.33
+O(0)          2.323e-10
+   O2              1.161e-10   1.162e-10    -9.935    -9.935     0.000     30.67
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(323 K, 675 atm)
 
-  CH4(g)         -115.98   -119.35   -3.37  CH4
+  CH4(g)         -112.38   -115.75   -3.37  CH4
   CO2(g)            2.26      0.16   -2.10  CO2	 Pressure 669.3 atm, phi 0.272
-  H2(g)           -35.18    -38.63   -3.45  H2
+  H2(g)           -34.28    -37.73   -3.45  H2
   H2O(g)           -0.73     -0.01    0.72  H2O	 Pressure   5.4 atm, phi 0.035
-  O2(g)            -4.90     -8.27   -3.37  O2
+  O2(g)            -6.57     -9.93   -3.37  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -5736,7 +5736,7 @@ H2O(g)             0.81   6.418e+00  0.032   1.956e-01   2.004e-01   4.813e-03
 ----------------------------Description of solution----------------------------
 
                                        pH  =   2.897      Charge balance
-                                       pe  =  14.634      Adjusted to redox equilibrium
+                                       pe  =  14.184      Adjusted to redox equilibrium
       Specific Conductance (µS/cm,  50°C)  = 616
                           Density (g/cm³)  =   1.03468
                                Volume (L)  =   1.03381
@@ -5748,7 +5748,7 @@ H2O(g)             0.81   6.418e+00  0.032   1.956e-01   2.004e-01   4.813e-03
                        Total CO2 (mol/kg)  =   1.671e+00
                          Temperature (°C)  =  50.00
                            Pressure (atm)  = 817.86
-                  Electrical balance (eq)  =  -1.214e-09
+                  Electrical balance (eq)  =  -1.215e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
                                Iterations  =  36 (137 overall)
                                   Total H  = 1.106117e+02
@@ -5763,26 +5763,26 @@ H2O(g)             0.81   6.418e+00  0.032   1.956e-01   2.004e-01   4.813e-03
    OH-             8.639e-11   8.290e-11   -10.064   -10.081    -0.018     -4.43
    H2O             5.551e+01   9.730e-01     1.744    -0.012     0.000     17.64
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -119.408  -119.408     0.000     37.65
+   CH4             0.000e+00   0.000e+00  -115.805  -115.805     0.000     37.65
 C(4)          1.671e+00
    CO2             1.501e+00   1.501e+00     0.176     0.176     0.000     34.88
    (CO2)2          8.454e-02   8.456e-02    -1.073    -1.073     0.000     69.76
    HCO3-           1.318e-03   1.266e-03    -2.880    -2.898    -0.017     28.09
    CO3-2           1.703e-10   1.450e-10    -9.769    -9.839    -0.070      2.95
-H(0)          4.080e-39
-   H2              2.040e-39   2.041e-39   -38.690   -38.690     0.000     28.28
-O(0)          1.070e-08
-   O2              5.348e-09   5.349e-09    -8.272    -8.272     0.000     30.47
+H(0)          3.246e-38
+   H2              1.623e-38   1.623e-38   -37.790   -37.790     0.000     28.28
+O(0)          2.323e-10
+   O2              1.162e-10   1.162e-10    -9.935    -9.935     0.000     30.47
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(323 K, 818 atm)
 
-  CH4(g)         -115.94   -119.41   -3.46  CH4
+  CH4(g)         -112.34   -115.81   -3.46  CH4
   CO2(g)            2.35      0.18   -2.18  CO2	 Pressure 811.4 atm, phi 0.278
-  H2(g)           -35.18    -38.69   -3.51  H2
+  H2(g)           -34.27    -37.79   -3.51  H2
   H2O(g)           -0.69     -0.01    0.68  H2O	 Pressure   6.4 atm, phi 0.032
-  O2(g)            -4.83     -8.27   -3.44  O2
+  O2(g)            -6.50     -9.93   -3.44  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -5831,7 +5831,7 @@ H2O(g)             0.88   7.621e+00  0.030   2.004e-01   2.025e-01   2.166e-03
 ----------------------------Description of solution----------------------------
 
                                        pH  =   2.860      Charge balance
-                                       pe  =  14.667      Adjusted to redox equilibrium
+                                       pe  =  14.217      Adjusted to redox equilibrium
       Specific Conductance (µS/cm,  50°C)  = 670
                           Density (g/cm³)  =   1.04167
                                Volume (L)  =   1.02922
@@ -5843,9 +5843,9 @@ H2O(g)             0.88   7.621e+00  0.030   2.004e-01   2.025e-01   2.166e-03
                        Total CO2 (mol/kg)  =   1.728e+00
                          Temperature (°C)  =  50.00
                            Pressure (atm)  = 996.34
-                  Electrical balance (eq)  =  -1.216e-09
+                  Electrical balance (eq)  =  -1.215e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  42 (143 overall)
+                               Iterations  =  47 (148 overall)
                                   Total H  = 1.106074e+02
                                   Total O  = 5.874637e+01
 
@@ -5858,26 +5858,26 @@ H2O(g)             0.88   7.621e+00  0.030   2.004e-01   2.025e-01   2.166e-03
    OH-             9.204e-11   8.821e-11   -10.036   -10.054    -0.018     -4.50
    H2O             5.551e+01   9.721e-01     1.744    -0.012     0.000     17.53
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -119.478  -119.478     0.000     37.68
+   CH4             0.000e+00   0.000e+00  -115.875  -115.875     0.000     37.68
 C(4)          1.728e+00
    CO2             1.547e+00   1.547e+00     0.189     0.189     0.000     34.74
    (CO2)2          8.981e-02   8.984e-02    -1.047    -1.047     0.000     69.48
    HCO3-           1.435e-03   1.377e-03    -2.843    -2.861    -0.018     28.52
    CO3-2           1.982e-10   1.679e-10    -9.703    -9.775    -0.072      3.97
-H(0)          3.431e-39
-   H2              1.716e-39   1.716e-39   -38.766   -38.765     0.000     28.24
-O(0)          1.070e-08
-   O2              5.348e-09   5.350e-09    -8.272    -8.272     0.000     30.24
+H(0)          2.730e-38
+   H2              1.365e-38   1.365e-38   -37.865   -37.865     0.000     28.24
+O(0)          2.323e-10
+   O2              1.162e-10   1.162e-10    -9.935    -9.935     0.000     30.24
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(323 K, 996 atm)
 
-  CH4(g)         -115.90   -119.48   -3.57  CH4
+  CH4(g)         -112.30   -115.87   -3.57  CH4
   CO2(g)            2.47      0.19   -2.28  CO2	 Pressure 988.7 atm, phi 0.296
-  H2(g)           -35.17    -38.77   -3.60  H2
+  H2(g)           -34.27    -37.86   -3.60  H2
   H2O(g)           -0.64     -0.01    0.63  H2O	 Pressure   7.6 atm, phi 0.030
-  O2(g)            -4.75     -8.27   -3.52  O2
+  O2(g)            -6.41     -9.93   -3.52  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -5926,7 +5926,7 @@ H2O(g)             0.95   8.967e+00  0.029   2.025e-01   2.014e-01  -1.108e-03
 ----------------------------Description of solution----------------------------
 
                                        pH  =   2.818      Charge balance
-                                       pe  =  14.705      Adjusted to redox equilibrium
+                                       pe  =  14.255      Adjusted to redox equilibrium
       Specific Conductance (µS/cm,  50°C)  = 739
                           Density (g/cm³)  =   1.05008
                                Volume (L)  =   1.02332
@@ -5934,7 +5934,7 @@ H2O(g)             0.95   8.967e+00  0.029   2.025e-01   2.014e-01  -1.108e-03
                         Activity of water  =   0.971
                  Ionic strength (mol/kgw)  =   1.583e-03
                        Mass of water (kg)  =   9.963e-01
-                 Total alkalinity (eq/kg)  =   1.220e-09
+                 Total alkalinity (eq/kg)  =   1.219e-09
                        Total CO2 (mol/kg)  =   1.783e+00
                          Temperature (°C)  =  50.00
                            Pressure (atm)  = 1220.78
@@ -5953,26 +5953,26 @@ H2O(g)             0.95   8.967e+00  0.029   2.025e-01   2.014e-01  -1.108e-03
    OH-             1.005e-10   9.618e-11    -9.998   -10.017    -0.019     -4.59
    H2O             5.551e+01   9.713e-01     1.744    -0.013     0.000     17.39
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -119.569  -119.569     0.000     37.71
+   CH4             0.000e+00   0.000e+00  -115.966  -115.966     0.000     37.71
 C(4)          1.783e+00
    CO2             1.592e+00   1.592e+00     0.202     0.202     0.000     34.57
    (CO2)2          9.511e-02   9.514e-02    -1.022    -1.022     0.000     69.15
    HCO3-           1.583e-03   1.516e-03    -2.801    -2.819    -0.019     29.00
    CO3-2           2.378e-10   2.002e-10    -9.624    -9.699    -0.075      5.14
-H(0)          2.761e-39
-   H2              1.381e-39   1.381e-39   -38.860   -38.860     0.000     28.18
-O(0)          1.070e-08
-   O2              5.348e-09   5.350e-09    -8.272    -8.272     0.000     29.97
+H(0)          2.197e-38
+   H2              1.098e-38   1.099e-38   -37.959   -37.959     0.000     28.18
+O(0)          2.323e-10
+   O2              1.162e-10   1.162e-10    -9.935    -9.935     0.000     29.97
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(323 K, 1221 atm)
 
-  CH4(g)         -115.86   -119.57   -3.71  CH4
+  CH4(g)         -112.25   -115.97   -3.71  CH4
   CO2(g)            2.60      0.20   -2.40  CO2	 Pressure 1211.8 atm, phi 0.331
-  H2(g)           -35.16    -38.86   -3.70  H2
+  H2(g)           -34.26    -37.96   -3.70  H2
   H2O(g)           -0.58     -0.01    0.57  H2O	 Pressure   9.0 atm, phi 0.029
-  O2(g)            -4.64     -8.27   -3.63  O2
+  O2(g)            -6.31     -9.93   -3.63  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -6043,7 +6043,7 @@ H2O(g)            -0.42   3.792e-01  0.996   0.000e+00   1.332e-02   1.332e-02
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.344      Charge balance
-                                       pe  =   7.913      Adjusted to redox equilibrium
+                                       pe  =   7.906      Adjusted to redox equilibrium
       Specific Conductance (µS/cm,  75°C)  = 0
                           Density (g/cm³)  =   0.97481
                                Volume (L)  =   1.02560
@@ -6068,8 +6068,8 @@ H2O(g)            -0.42   3.792e-01  0.996   0.000e+00   1.332e-02   1.332e-02
    OH-             4.540e-07   4.536e-07    -6.343    -6.343    -0.000     -4.48
    H+              4.528e-07   4.524e-07    -6.344    -6.344    -0.000      0.00
    H2O             5.551e+01   1.000e+00     1.744    -0.000     0.000     18.48
-H(0)          2.829e-32
-   H2              1.415e-32   1.415e-32   -31.849   -31.849     0.000     28.58
+H(0)          2.918e-32
+   H2              1.459e-32   1.459e-32   -31.836   -31.836     0.000     28.58
 O(0)          2.745e-15
    O2              1.372e-15   1.372e-15   -14.863   -14.863     0.000     32.99
 
@@ -6077,7 +6077,7 @@ O(0)          2.745e-15
 
   Phase               SI** log IAP   log K(348 K,   0 atm)
 
-  H2(g)           -28.72    -31.85   -3.13  H2
+  H2(g)           -28.70    -31.84   -3.13  H2
   H2O(g)           -0.42     -0.00    0.42  H2O	 Pressure   0.4 atm, phi 0.996
   O2(g)           -11.76    -14.86   -3.10  O2
 
@@ -6128,7 +6128,7 @@ H2O(g)            -0.36   4.356e-01  0.874   1.332e-02   1.642e-02   3.100e-03
 ----------------------------Description of solution----------------------------
 
                                        pH  =   3.465      Charge balance
-                                       pe  =  10.797      Adjusted to redox equilibrium
+                                       pe  =  10.793      Adjusted to redox equilibrium
       Specific Conductance (µS/cm,  75°C)  = 215
                           Density (g/cm³)  =   0.97762
                                Volume (L)  =   1.03384
@@ -6155,26 +6155,26 @@ H2O(g)            -0.36   4.356e-01  0.874   1.332e-02   1.642e-02   3.100e-03
    OH-             6.206e-10   6.060e-10    -9.207    -9.218    -0.010     -4.53
    H2O             5.551e+01   9.958e-01     1.744    -0.002     0.000     18.46
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00   -96.527   -96.527     0.000     39.08
+   CH4             0.000e+00   0.000e+00   -96.493   -96.493     0.000     39.08
 C(4)          2.500e-01
    CO2             2.422e-01   2.422e-01    -0.616    -0.616     0.000     37.04
    (CO2)2          3.732e-03   3.732e-03    -2.428    -2.428     0.000     74.08
    HCO3-           3.505e-04   3.424e-04    -3.455    -3.465    -0.010     25.25
    CO3-2           8.398e-11   7.645e-11   -10.076   -10.117    -0.041     -4.80
-H(0)          2.704e-32
-   H2              1.352e-32   1.352e-32   -31.869   -31.869     0.000     28.57
-O(0)          2.875e-15
-   O2              1.437e-15   1.437e-15   -14.842   -14.842     0.000     32.93
+H(0)          2.758e-32
+   H2              1.379e-32   1.379e-32   -31.860   -31.860     0.000     28.57
+O(0)          2.939e-15
+   O2              1.469e-15   1.470e-15   -14.833   -14.833     0.000     32.93
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(348 K,  20 atm)
 
-  CH4(g)          -93.50    -96.53   -3.02  CH4
+  CH4(g)          -93.47    -96.49   -3.02  CH4
   CO2(g)            1.27     -0.62   -1.88  CO2	 Pressure  19.9 atm, phi 0.933
-  H2(g)           -28.73    -31.87   -3.14  H2
+  H2(g)           -28.72    -31.86   -3.14  H2
   H2O(g)           -0.42     -0.00    0.42  H2O	 Pressure   0.4 atm, phi 0.874
-  O2(g)           -11.73    -14.84   -3.11  O2
+  O2(g)           -11.73    -14.83   -3.11  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -6223,7 +6223,7 @@ H2O(g)            -0.30   4.993e-01  0.769   1.642e-02   2.026e-02   3.838e-03
 ----------------------------Description of solution----------------------------
 
                                        pH  =   3.339      Charge balance
-                                       pe  =   2.019      Adjusted to redox equilibrium
+                                       pe  =   2.031      Adjusted to redox equilibrium
       Specific Conductance (µS/cm,  75°C)  = 284
                           Density (g/cm³)  =   0.97995
                                Volume (L)  =   1.04028
@@ -6249,27 +6249,27 @@ H2O(g)            -0.30   4.993e-01  0.769   1.642e-02   2.026e-02   3.838e-03
    H+              4.703e-04   4.580e-04    -3.328    -3.339    -0.011      0.00
    OH-             4.712e-10   4.585e-10    -9.327    -9.339    -0.012     -4.59
    H2O             5.551e+01   9.925e-01     1.744    -0.003     0.000     18.45
-C(-4)         8.775e-26
-   CH4             8.775e-26   8.775e-26   -25.057   -25.057     0.000     39.07
+C(-4)         7.080e-26
+   CH4             7.080e-26   7.081e-26   -25.150   -25.150     0.000     39.07
 C(4)          4.496e-01
    CO2             4.260e-01   4.261e-01    -0.371    -0.371     0.000     37.01
    (CO2)2          1.155e-02   1.155e-02    -1.937    -1.937     0.000     74.01
    HCO3-           4.703e-04   4.577e-04    -3.328    -3.339    -0.012     25.34
    CO3-2           8.682e-11   7.791e-11   -10.061   -10.108    -0.047     -4.59
-H(0)          1.707e-14
-   H2              8.536e-15   8.537e-15   -14.069   -14.069     0.000     28.56
+H(0)          1.618e-14
+   H2              8.090e-15   8.091e-15   -14.092   -14.092     0.000     28.56
 O(0)          0.000e+00
-   O2              0.000e+00   0.000e+00   -50.461   -50.461     0.000     32.88
+   O2              0.000e+00   0.000e+00   -50.387   -50.387     0.000     32.88
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(348 K,  39 atm)
 
-  CH4(g)          -22.02    -25.06   -3.04  CH4
+  CH4(g)          -22.11    -25.15   -3.04  CH4
   CO2(g)            1.52     -0.37   -1.89  CO2	 Pressure  38.2 atm, phi 0.875
-  H2(g)           -10.92    -14.07   -3.15  H2
+  H2(g)           -10.94    -14.09   -3.15  H2
   H2O(g)           -0.42     -0.00    0.41  H2O	 Pressure   0.5 atm, phi 0.769
-  O2(g)           -47.34    -50.46   -3.12  O2
+  O2(g)           -47.27    -50.39   -3.12  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -6318,7 +6318,7 @@ H2O(g)            -0.24   5.707e-01  0.679   2.026e-02   2.494e-02   4.679e-03
 ----------------------------Description of solution----------------------------
 
                                        pH  =   3.275      Charge balance
-                                       pe  =   1.995      Adjusted to redox equilibrium
+                                       pe  =   2.034      Adjusted to redox equilibrium
       Specific Conductance (µS/cm,  75°C)  = 326
                           Density (g/cm³)  =   0.98185
                                Volume (L)  =   1.04514
@@ -6344,27 +6344,27 @@ H2O(g)            -0.24   5.707e-01  0.679   2.026e-02   2.494e-02   4.679e-03
    H+              5.461e-04   5.309e-04    -3.263    -3.275    -0.012      0.00
    OH-             4.119e-10   3.999e-10    -9.385    -9.398    -0.013     -4.64
    H2O             5.551e+01   9.901e-01     1.744    -0.004     0.000     18.43
-C(-4)         5.788e-25
-   CH4             5.788e-25   5.789e-25   -24.237   -24.237     0.000     39.07
+C(-4)         2.860e-25
+   CH4             2.860e-25   2.861e-25   -24.544   -24.544     0.000     39.07
 C(4)          6.050e-01
    CO2             5.640e-01   5.640e-01    -0.249    -0.249     0.000     36.98
    (CO2)2          2.024e-02   2.024e-02    -1.694    -1.694     0.000     73.95
    HCO3-           5.462e-04   5.305e-04    -3.263    -3.275    -0.013     25.42
    CO3-2           8.903e-11   7.926e-11   -10.050   -10.101    -0.050     -4.41
-H(0)          2.520e-14
-   H2              1.260e-14   1.260e-14   -13.900   -13.900     0.000     28.55
+H(0)          2.113e-14
+   H2              1.056e-14   1.056e-14   -13.976   -13.976     0.000     28.55
 O(0)          0.000e+00
-   O2              0.000e+00   0.000e+00   -50.815   -50.815     0.000     32.83
+   O2              0.000e+00   0.000e+00   -50.635   -50.635     0.000     32.83
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(348 K,  55 atm)
 
-  CH4(g)          -21.19    -24.24   -3.05  CH4
+  CH4(g)          -21.50    -24.54   -3.05  CH4
   CO2(g)            1.66     -0.25   -1.90  CO2	 Pressure  54.8 atm, phi 0.825
-  H2(g)           -10.74    -13.90   -3.16  H2
+  H2(g)           -10.82    -13.98   -3.16  H2
   H2O(g)           -0.41     -0.00    0.41  H2O	 Pressure   0.6 atm, phi 0.679
-  O2(g)           -47.69    -50.81   -3.13  O2
+  O2(g)           -47.51    -50.63   -3.13  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -6413,7 +6413,7 @@ H2O(g)            -0.19   6.497e-01  0.601   2.494e-02   3.056e-02   5.615e-03
 ----------------------------Description of solution----------------------------
 
                                        pH  =   3.236      Charge balance
-                                       pe  =   2.005      Adjusted to redox equilibrium
+                                       pe  =   2.143      Adjusted to redox equilibrium
       Specific Conductance (µS/cm,  75°C)  = 354
                           Density (g/cm³)  =   0.98339
                                Volume (L)  =   1.04871
@@ -6439,27 +6439,27 @@ H2O(g)            -0.19   6.497e-01  0.601   2.494e-02   3.056e-02   5.615e-03
    H+              5.986e-04   5.812e-04    -3.223    -3.236    -0.013      0.00
    OH-             3.806e-10   3.691e-10    -9.419    -9.433    -0.013     -4.69
    H2O             5.551e+01   9.882e-01     1.744    -0.005     0.000     18.42
-C(-4)         1.164e-24
-   CH4             1.164e-24   1.164e-24   -23.934   -23.934     0.000     39.07
+C(-4)         9.189e-26
+   CH4             9.189e-26   9.190e-26   -25.037   -25.037     0.000     39.07
 C(4)          7.238e-01
    CO2             6.667e-01   6.667e-01    -0.176    -0.176     0.000     36.95
    (CO2)2          2.828e-02   2.829e-02    -1.548    -1.548     0.000     73.90
    HCO3-           5.986e-04   5.807e-04    -3.223    -3.236    -0.013     25.49
    CO3-2           9.086e-11   8.049e-11   -10.042   -10.094    -0.053     -4.25
-H(0)          2.847e-14
-   H2              1.423e-14   1.424e-14   -13.847   -13.847     0.000     28.54
+H(0)          1.509e-14
+   H2              7.545e-15   7.546e-15   -14.122   -14.122     0.000     28.54
 O(0)          0.000e+00
-   O2              0.000e+00   0.000e+00   -50.934   -50.934     0.000     32.79
+   O2              0.000e+00   0.000e+00   -50.356   -50.356     0.000     32.79
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(348 K,  70 atm)
 
-  CH4(g)          -20.88    -23.93   -3.05  CH4
+  CH4(g)          -21.98    -25.04   -3.05  CH4
   CO2(g)            1.74     -0.18   -1.91  CO2	 Pressure  69.7 atm, phi 0.782
-  H2(g)           -10.68    -13.85   -3.16  H2
+  H2(g)           -10.96    -14.12   -3.16  H2
   H2O(g)           -0.41     -0.01    0.40  H2O	 Pressure   0.6 atm, phi 0.601
-  O2(g)           -47.80    -50.93   -3.13  O2
+  O2(g)           -47.22    -50.36   -3.13  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -6508,7 +6508,7 @@ H2O(g)            -0.13   7.364e-01  0.534   3.056e-02   3.718e-02   6.627e-03
 ----------------------------Description of solution----------------------------
 
                                        pH  =   3.209      Charge balance
-                                       pe  =   1.984      Adjusted to redox equilibrium
+                                       pe  =   2.090      Adjusted to redox equilibrium
       Specific Conductance (µS/cm,  75°C)  = 374
                           Density (g/cm³)  =   0.98464
                                Volume (L)  =   1.05128
@@ -6534,27 +6534,27 @@ H2O(g)            -0.13   7.364e-01  0.534   3.056e-02   3.718e-02   6.627e-03
    H+              6.364e-04   6.174e-04    -3.196    -3.209    -0.013      0.00
    OH-             3.620e-10   3.507e-10    -9.441    -9.455    -0.014     -4.73
    H2O             5.551e+01   9.867e-01     1.744    -0.006     0.000     18.41
-C(-4)         3.073e-24
-   CH4             3.073e-24   3.073e-24   -23.512   -23.512     0.000     39.07
+C(-4)         4.351e-25
+   CH4             4.351e-25   4.351e-25   -24.361   -24.361     0.000     39.07
 C(4)          8.142e-01
    CO2             7.432e-01   7.433e-01    -0.129    -0.129     0.000     36.92
    (CO2)2          3.515e-02   3.516e-02    -1.454    -1.454     0.000     73.85
    HCO3-           6.364e-04   6.169e-04    -3.196    -3.210    -0.014     25.55
    CO3-2           9.243e-11   8.159e-11   -10.034   -10.088    -0.054     -4.11
-H(0)          3.498e-14
-   H2              1.749e-14   1.749e-14   -13.757   -13.757     0.000     28.54
+H(0)          2.146e-14
+   H2              1.073e-14   1.073e-14   -13.969   -13.969     0.000     28.54
 O(0)          0.000e+00
-   O2              0.000e+00   0.000e+00   -51.125   -51.125     0.000     32.75
+   O2              0.000e+00   0.000e+00   -50.674   -50.674     0.000     32.75
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(348 K,  84 atm)
 
-  CH4(g)          -20.45    -23.51   -3.06  CH4
+  CH4(g)          -21.30    -24.36   -3.06  CH4
   CO2(g)            1.79     -0.13   -1.92  CO2	 Pressure  82.9 atm, phi 0.746
-  H2(g)           -10.59    -13.76   -3.17  H2
+  H2(g)           -10.80    -13.97   -3.17  H2
   H2O(g)           -0.41     -0.01    0.40  H2O	 Pressure   0.7 atm, phi 0.534
-  O2(g)           -47.99    -51.13   -3.14  O2
+  O2(g)           -47.53    -50.67   -3.14  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -6603,7 +6603,7 @@ H2O(g)            -0.08   8.308e-01  0.476   3.718e-02   4.488e-02   7.699e-03
 ----------------------------Description of solution----------------------------
 
                                        pH  =   3.191      Charge balance
-                                       pe  =   1.945      Adjusted to redox equilibrium
+                                       pe  =   2.102      Adjusted to redox equilibrium
       Specific Conductance (µS/cm,  75°C)  = 389
                           Density (g/cm³)  =   0.98568
                                Volume (L)  =   1.05312
@@ -6629,27 +6629,27 @@ H2O(g)            -0.08   8.308e-01  0.476   3.718e-02   4.488e-02   7.699e-03
    H+              6.648e-04   6.445e-04    -3.177    -3.191    -0.013      0.00
    OH-             3.500e-10   3.389e-10    -9.456    -9.470    -0.014     -4.77
    H2O             5.551e+01   9.857e-01     1.744    -0.006     0.000     18.40
-C(-4)         9.441e-24
-   CH4             9.441e-24   9.442e-24   -23.025   -23.025     0.000     39.06
+C(-4)         5.171e-25
+   CH4             5.171e-25   5.172e-25   -24.286   -24.286     0.000     39.06
 C(4)          8.833e-01
    CO2             8.010e-01   8.010e-01    -0.096    -0.096     0.000     36.90
    (CO2)2          4.082e-02   4.083e-02    -1.389    -1.389     0.000     73.80
    HCO3-           6.648e-04   6.439e-04    -3.177    -3.191    -0.014     25.60
    CO3-2           9.379e-11   8.258e-11   -10.028   -10.083    -0.055     -3.99
-H(0)          4.508e-14
-   H2              2.254e-14   2.254e-14   -13.647   -13.647     0.000     28.53
+H(0)          2.181e-14
+   H2              1.090e-14   1.090e-14   -13.962   -13.962     0.000     28.53
 O(0)          0.000e+00
-   O2              0.000e+00   0.000e+00   -51.356   -51.356     0.000     32.72
+   O2              0.000e+00   0.000e+00   -50.698   -50.698     0.000     32.72
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(348 K,  96 atm)
 
-  CH4(g)          -19.96    -23.02   -3.07  CH4
+  CH4(g)          -21.22    -24.29   -3.07  CH4
   CO2(g)            1.83     -0.10   -1.93  CO2	 Pressure  94.7 atm, phi 0.714
-  H2(g)           -10.47    -13.65   -3.17  H2
+  H2(g)           -10.79    -13.96   -3.17  H2
   H2O(g)           -0.40     -0.01    0.40  H2O	 Pressure   0.8 atm, phi 0.476
-  O2(g)           -48.21    -51.36   -3.15  O2
+  O2(g)           -47.55    -50.70   -3.15  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -6698,7 +6698,7 @@ H2O(g)            -0.03   9.337e-01  0.426   4.488e-02   5.370e-02   8.815e-03
 ----------------------------Description of solution----------------------------
 
                                        pH  =   3.177      Charge balance
-                                       pe  =   1.879      Adjusted to redox equilibrium
+                                       pe  =   2.022      Adjusted to redox equilibrium
       Specific Conductance (µS/cm,  75°C)  = 400
                           Density (g/cm³)  =   0.98654
                                Volume (L)  =   1.05442
@@ -6706,7 +6706,7 @@ H2O(g)            -0.03   9.337e-01  0.426   4.488e-02   5.370e-02   8.815e-03
                         Activity of water  =   0.985
                  Ionic strength (mol/kgw)  =   6.867e-04
                        Mass of water (kg)  =   9.990e-01
-                 Total alkalinity (eq/kg)  =   1.218e-09
+                 Total alkalinity (eq/kg)  =   1.217e-09
                        Total CO2 (mol/kg)  =   9.370e-01
                          Temperature (°C)  =  75.00
                            Pressure (atm)  = 106.37
@@ -6724,27 +6724,27 @@ H2O(g)            -0.03   9.337e-01  0.426   4.488e-02   5.370e-02   8.815e-03
    H+              6.867e-04   6.655e-04    -3.163    -3.177    -0.014      0.00
    OH-             3.419e-10   3.308e-10    -9.466    -9.480    -0.014     -4.81
    H2O             5.551e+01   9.848e-01     1.744    -0.007     0.000     18.39
-C(-4)         4.230e-23
-   CH4             4.230e-23   4.231e-23   -22.374   -22.374     0.000     39.06
+C(-4)         3.067e-24
+   CH4             3.067e-24   3.068e-24   -23.513   -23.513     0.000     39.06
 C(4)          9.370e-01
    CO2             8.454e-01   8.455e-01    -0.073    -0.073     0.000     36.88
    (CO2)2          4.548e-02   4.549e-02    -1.342    -1.342     0.000     73.77
    HCO3-           6.867e-04   6.649e-04    -3.163    -3.177    -0.014     25.65
    CO3-2           9.501e-11   8.349e-11   -10.022   -10.078    -0.056     -3.88
-H(0)          6.421e-14
-   H2              3.211e-14   3.211e-14   -13.493   -13.493     0.000     28.53
+H(0)          3.332e-14
+   H2              1.666e-14   1.666e-14   -13.778   -13.778     0.000     28.53
 O(0)          0.000e+00
-   O2              0.000e+00   0.000e+00   -51.673   -51.673     0.000     32.69
+   O2              0.000e+00   0.000e+00   -51.076   -51.076     0.000     32.69
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(348 K, 106 atm)
 
-  CH4(g)          -19.30    -22.37   -3.08  CH4
+  CH4(g)          -20.44    -23.51   -3.08  CH4
   CO2(g)            1.86     -0.07   -1.93  CO2	 Pressure 105.4 atm, phi 0.687
-  H2(g)           -10.31    -13.49   -3.18  H2
+  H2(g)           -10.60    -13.78   -3.18  H2
   H2O(g)           -0.40     -0.01    0.39  H2O	 Pressure   0.9 atm, phi 0.426
-  O2(g)           -48.52    -51.67   -3.15  O2
+  O2(g)           -47.93    -51.08   -3.15  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -6793,7 +6793,7 @@ H2O(g)             0.02   1.046e+00  0.383   5.370e-02   6.365e-02   9.958e-03
 ----------------------------Description of solution----------------------------
 
                                        pH  =   3.166      Charge balance
-                                       pe  =   1.968      Adjusted to redox equilibrium
+                                       pe  =   1.905      Adjusted to redox equilibrium
       Specific Conductance (µS/cm,  75°C)  = 409
                           Density (g/cm³)  =   0.98730
                                Volume (L)  =   1.05534
@@ -6819,27 +6819,27 @@ H2O(g)             0.02   1.046e+00  0.383   5.370e-02   6.365e-02   9.958e-03
    H+              7.045e-04   6.825e-04    -3.152    -3.166    -0.014      0.00
    OH-             3.360e-10   3.251e-10    -9.474    -9.488    -0.014     -4.84
    H2O             5.551e+01   9.842e-01     1.744    -0.007     0.000     18.38
-C(-4)         1.039e-23
-   CH4             1.039e-23   1.039e-23   -22.983   -22.983     0.000     39.06
+C(-4)         3.318e-23
+   CH4             3.318e-23   3.318e-23   -22.479   -22.479     0.000     39.06
 C(4)          9.802e-01
    CO2             8.807e-01   8.808e-01    -0.055    -0.055     0.000     36.87
    (CO2)2          4.936e-02   4.937e-02    -1.307    -1.307     0.000     73.73
    HCO3-           7.045e-04   6.819e-04    -3.152    -3.166    -0.014     25.70
    CO3-2           9.612e-11   8.434e-11   -10.017   -10.074    -0.057     -3.78
-H(0)          4.444e-14
-   H2              2.222e-14   2.222e-14   -13.653   -13.653     0.000     28.52
+H(0)          5.940e-14
+   H2              2.970e-14   2.971e-14   -13.527   -13.527     0.000     28.52
 O(0)          0.000e+00
-   O2              0.000e+00   0.000e+00   -51.362   -51.362     0.000     32.67
+   O2              0.000e+00   0.000e+00   -51.587   -51.587     0.000     32.67
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(348 K, 116 atm)
 
-  CH4(g)          -19.90    -22.98   -3.08  CH4
+  CH4(g)          -19.40    -22.48   -3.08  CH4
   CO2(g)            1.88     -0.06   -1.94  CO2	 Pressure 115.4 atm, phi 0.662
-  H2(g)           -10.47    -13.65   -3.18  H2
+  H2(g)           -10.34    -13.53   -3.18  H2
   H2O(g)           -0.40     -0.01    0.39  H2O	 Pressure   1.0 atm, phi 0.383
-  O2(g)           -48.21    -51.36   -3.16  O2
+  O2(g)           -48.43    -51.59   -3.16  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -6888,7 +6888,7 @@ H2O(g)             0.07   1.170e+00  0.344   6.365e-02   7.477e-02   1.111e-02
 ----------------------------Description of solution----------------------------
 
                                        pH  =   3.157      Charge balance
-                                       pe  =   2.153      Adjusted to redox equilibrium
+                                       pe  =   1.990      Adjusted to redox equilibrium
       Specific Conductance (µS/cm,  75°C)  = 417
                           Density (g/cm³)  =   0.98799
                                Volume (L)  =   1.05600
@@ -6914,27 +6914,27 @@ H2O(g)             0.07   1.170e+00  0.344   6.365e-02   7.477e-02   1.111e-02
    H+              7.197e-04   6.970e-04    -3.143    -3.157    -0.014      0.00
    OH-             3.316e-10   3.207e-10    -9.479    -9.494    -0.015     -4.87
    H2O             5.551e+01   9.836e-01     1.744    -0.007     0.000     18.38
-C(-4)         4.141e-25
-   CH4             4.141e-25   4.141e-25   -24.383   -24.383     0.000     39.06
+C(-4)         8.335e-24
+   CH4             8.335e-24   8.336e-24   -23.079   -23.079     0.000     39.06
 C(4)          1.016e+00
    CO2             9.101e-01   9.102e-01    -0.041    -0.041     0.000     36.85
    (CO2)2          5.270e-02   5.271e-02    -1.278    -1.278     0.000     73.70
    HCO3-           7.197e-04   6.963e-04    -3.143    -3.157    -0.014     25.74
    CO3-2           9.718e-11   8.517e-11   -10.012   -10.070    -0.057     -3.68
-H(0)          1.956e-14
-   H2              9.781e-15   9.783e-15   -14.010   -14.010     0.000     28.52
+H(0)          4.144e-14
+   H2              2.072e-14   2.072e-14   -13.684   -13.684     0.000     28.52
 O(0)          0.000e+00
-   O2              0.000e+00   0.000e+00   -50.657   -50.657     0.000     32.64
+   O2              0.000e+00   0.000e+00   -51.282   -51.282     0.000     32.64
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(348 K, 126 atm)
 
-  CH4(g)          -21.30    -24.38   -3.09  CH4
+  CH4(g)          -19.99    -23.08   -3.09  CH4
   CO2(g)            1.90     -0.04   -1.94  CO2	 Pressure 124.9 atm, phi 0.640
-  H2(g)           -10.82    -14.01   -3.19  H2
+  H2(g)           -10.50    -13.68   -3.19  H2
   H2O(g)           -0.40     -0.01    0.39  H2O	 Pressure   1.2 atm, phi 0.344
-  O2(g)           -47.50    -50.66   -3.16  O2
+  O2(g)           -48.12    -51.28   -3.16  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -6983,7 +6983,7 @@ H2O(g)             0.12   1.308e+00  0.310   7.477e-02   8.703e-02   1.226e-02
 ----------------------------Description of solution----------------------------
 
                                        pH  =   3.149      Charge balance
-                                       pe  =   2.246      Adjusted to redox equilibrium
+                                       pe  =   1.973      Adjusted to redox equilibrium
       Specific Conductance (µS/cm,  75°C)  = 424
                           Density (g/cm³)  =   0.98864
                                Volume (L)  =   1.05647
@@ -7009,27 +7009,27 @@ H2O(g)             0.12   1.308e+00  0.310   7.477e-02   8.703e-02   1.226e-02
    H+              7.333e-04   7.100e-04    -3.135    -3.149    -0.014      0.00
    OH-             3.281e-10   3.172e-10    -9.484    -9.499    -0.015     -4.90
    H2O             5.551e+01   9.831e-01     1.744    -0.007     0.000     18.37
-C(-4)         8.872e-26
-   CH4             8.872e-26   8.874e-26   -25.052   -25.052     0.000     39.06
+C(-4)         1.345e-23
+   CH4             1.345e-23   1.345e-23   -22.871   -22.871     0.000     39.06
 C(4)          1.048e+00
    CO2             9.357e-01   9.358e-01    -0.029    -0.029     0.000     36.83
    (CO2)2          5.571e-02   5.572e-02    -1.254    -1.254     0.000     73.66
    HCO3-           7.333e-04   7.093e-04    -3.135    -3.149    -0.014     25.78
    CO3-2           9.824e-11   8.600e-11   -10.008   -10.065    -0.058     -3.59
-H(0)          1.313e-14
-   H2              6.565e-15   6.566e-15   -14.183   -14.183     0.000     28.51
+H(0)          4.607e-14
+   H2              2.304e-14   2.304e-14   -13.638   -13.638     0.000     28.51
 O(0)          0.000e+00
-   O2              0.000e+00   0.000e+00   -50.319   -50.319     0.000     32.62
+   O2              0.000e+00   0.000e+00   -51.383   -51.383     0.000     32.62
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(348 K, 136 atm)
 
-  CH4(g)          -21.96    -25.05   -3.09  CH4
+  CH4(g)          -19.78    -22.87   -3.09  CH4
   CO2(g)            1.92     -0.03   -1.95  CO2	 Pressure 134.5 atm, phi 0.618
-  H2(g)           -10.99    -14.18   -3.19  H2
+  H2(g)           -10.45    -13.64   -3.19  H2
   H2O(g)           -0.39     -0.01    0.39  H2O	 Pressure   1.3 atm, phi 0.310
-  O2(g)           -47.15    -50.32   -3.16  O2
+  O2(g)           -48.22    -51.38   -3.16  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -7078,7 +7078,7 @@ H2O(g)             0.17   1.463e+00  0.278   8.703e-02   1.004e-01   1.338e-02
 ----------------------------Description of solution----------------------------
 
                                        pH  =   3.141      Charge balance
-                                       pe  =   2.060      Adjusted to redox equilibrium
+                                       pe  =   1.892      Adjusted to redox equilibrium
       Specific Conductance (µS/cm,  75°C)  = 431
                           Density (g/cm³)  =   0.98930
                                Volume (L)  =   1.05681
@@ -7104,27 +7104,27 @@ H2O(g)             0.17   1.463e+00  0.278   8.703e-02   1.004e-01   1.338e-02
    H+              7.462e-04   7.224e-04    -3.127    -3.141    -0.014      0.00
    OH-             3.252e-10   3.143e-10    -9.488    -9.503    -0.015     -4.94
    H2O             5.551e+01   9.827e-01     1.744    -0.008     0.000     18.36
-C(-4)         3.179e-24
-   CH4             3.179e-24   3.180e-24   -23.498   -23.498     0.000     39.05
+C(-4)         6.912e-23
+   CH4             6.912e-23   6.913e-23   -22.160   -22.160     0.000     39.05
 C(4)          1.077e+00
    CO2             9.591e-01   9.592e-01    -0.018    -0.018     0.000     36.81
    (CO2)2          5.854e-02   5.855e-02    -1.233    -1.232     0.000     73.63
    HCO3-           7.462e-04   7.216e-04    -3.127    -3.142    -0.015     25.82
    CO3-2           9.935e-11   8.688e-11   -10.003   -10.061    -0.058     -3.49
-H(0)          3.171e-14
-   H2              1.585e-14   1.586e-14   -13.800   -13.800     0.000     28.51
+H(0)          6.847e-14
+   H2              3.423e-14   3.424e-14   -13.466   -13.465     0.000     28.51
 O(0)          0.000e+00
-   O2              0.000e+00   0.000e+00   -51.093   -51.093     0.000     32.59
+   O2              0.000e+00   0.000e+00   -51.735   -51.735     0.000     32.59
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(348 K, 146 atm)
 
-  CH4(g)          -20.40    -23.50   -3.10  CH4
+  CH4(g)          -19.06    -22.16   -3.10  CH4
   CO2(g)            1.94     -0.02   -1.95  CO2	 Pressure 144.6 atm, phi 0.598
-  H2(g)           -10.60    -13.80   -3.20  H2
+  H2(g)           -10.27    -13.47   -3.20  H2
   H2O(g)           -0.39     -0.01    0.38  H2O	 Pressure   1.5 atm, phi 0.278
-  O2(g)           -47.92    -51.09   -3.17  O2
+  O2(g)           -48.57    -51.74   -3.17  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -7173,7 +7173,7 @@ H2O(g)             0.21   1.640e+00  0.250   1.004e-01   1.149e-01   1.446e-02
 ----------------------------Description of solution----------------------------
 
                                        pH  =   3.134      Charge balance
-                                       pe  =   1.950      Adjusted to redox equilibrium
+                                       pe  =   2.032      Adjusted to redox equilibrium
       Specific Conductance (µS/cm,  75°C)  = 437
                           Density (g/cm³)  =   0.98999
                                Volume (L)  =   1.05704
@@ -7199,27 +7199,27 @@ H2O(g)             0.21   1.640e+00  0.250   1.004e-01   1.149e-01   1.446e-02
    H+              7.591e-04   7.347e-04    -3.120    -3.134    -0.014      0.00
    OH-             3.226e-10   3.117e-10    -9.491    -9.506    -0.015     -4.97
    H2O             5.551e+01   9.822e-01     1.744    -0.008     0.000     18.35
-C(-4)         2.777e-23
-   CH4             2.777e-23   2.777e-23   -22.556   -22.556     0.000     39.05
+C(-4)         6.070e-24
+   CH4             6.070e-24   6.071e-24   -23.217   -23.217     0.000     39.05
 C(4)          1.105e+00
    CO2             9.817e-01   9.818e-01    -0.008    -0.008     0.000     36.79
    (CO2)2          6.132e-02   6.133e-02    -1.212    -1.212     0.000     73.59
    HCO3-           7.592e-04   7.339e-04    -3.120    -3.134    -0.015     25.87
    CO3-2           1.006e-10   8.786e-11    -9.998   -10.056    -0.059     -3.38
-H(0)          5.378e-14
-   H2              2.689e-14   2.690e-14   -13.570   -13.570     0.000     28.50
+H(0)          3.678e-14
+   H2              1.839e-14   1.839e-14   -13.735   -13.735     0.000     28.50
 O(0)          0.000e+00
-   O2              0.000e+00   0.000e+00   -51.562   -51.562     0.000     32.56
+   O2              0.000e+00   0.000e+00   -51.205   -51.205     0.000     32.56
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(348 K, 157 atm)
 
-  CH4(g)          -19.45    -22.56   -3.11  CH4
+  CH4(g)          -20.11    -23.22   -3.11  CH4
   CO2(g)            1.95     -0.01   -1.96  CO2	 Pressure 155.6 atm, phi 0.577
-  H2(g)           -10.37    -13.57   -3.20  H2
+  H2(g)           -10.53    -13.74   -3.20  H2
   H2O(g)           -0.39     -0.01    0.38  H2O	 Pressure   1.6 atm, phi 0.250
-  O2(g)           -48.39    -51.56   -3.18  O2
+  O2(g)           -48.03    -51.20   -3.18  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -7268,7 +7268,7 @@ H2O(g)             0.27   1.845e+00  0.224   1.149e-01   1.303e-01   1.547e-02
 ----------------------------Description of solution----------------------------
 
                                        pH  =   3.126      Charge balance
-                                       pe  =   1.990      Adjusted to redox equilibrium
+                                       pe  =   2.120      Adjusted to redox equilibrium
       Specific Conductance (µS/cm,  75°C)  = 444
                           Density (g/cm³)  =   0.99075
                                Volume (L)  =   1.05719
@@ -7294,27 +7294,27 @@ H2O(g)             0.27   1.845e+00  0.224   1.149e-01   1.303e-01   1.547e-02
    H+              7.726e-04   7.475e-04    -3.112    -3.126    -0.014      0.00
    OH-             3.204e-10   3.095e-10    -9.494    -9.509    -0.015     -5.01
    H2O             5.551e+01   9.818e-01     1.744    -0.008     0.000     18.34
-C(-4)         1.540e-23
-   CH4             1.540e-23   1.540e-23   -22.812   -22.812     0.000     39.05
+C(-4)         1.408e-24
+   CH4             1.408e-24   1.408e-24   -23.852   -23.851     0.000     39.05
 C(4)          1.133e+00
    CO2             1.004e+00   1.004e+00     0.002     0.002     0.000     36.77
    (CO2)2          6.416e-02   6.417e-02    -1.193    -1.193     0.000     73.54
    HCO3-           7.726e-04   7.468e-04    -3.112    -3.127    -0.015     25.92
    CO3-2           1.019e-10   8.896e-11    -9.992   -10.051    -0.059     -3.26
-H(0)          4.576e-14
-   H2              2.288e-14   2.288e-14   -13.641   -13.640     0.000     28.50
+H(0)          2.516e-14
+   H2              1.258e-14   1.258e-14   -13.900   -13.900     0.000     28.50
 O(0)          0.000e+00
-   O2              0.000e+00   0.000e+00   -51.432   -51.432     0.000     32.53
+   O2              0.000e+00   0.000e+00   -50.886   -50.886     0.000     32.53
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(348 K, 170 atm)
 
-  CH4(g)          -19.70    -22.81   -3.11  CH4
+  CH4(g)          -20.74    -23.85   -3.11  CH4
   CO2(g)            1.97      0.00   -1.97  CO2	 Pressure 168.0 atm, phi 0.555
-  H2(g)           -10.43    -13.64   -3.21  H2
+  H2(g)           -10.69    -13.90   -3.21  H2
   H2O(g)           -0.38     -0.01    0.38  H2O	 Pressure   1.8 atm, phi 0.224
-  O2(g)           -48.25    -51.43   -3.18  O2
+  O2(g)           -47.70    -50.89   -3.18  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -7363,7 +7363,7 @@ H2O(g)             0.32   2.085e+00  0.200   1.303e-01   1.467e-01   1.639e-02
 ----------------------------Description of solution----------------------------
 
                                        pH  =   3.118      Charge balance
-                                       pe  =   2.109      Adjusted to redox equilibrium
+                                       pe  =   3.464      Adjusted to redox equilibrium
       Specific Conductance (µS/cm,  75°C)  = 452
                           Density (g/cm³)  =   0.99159
                                Volume (L)  =   1.05726
@@ -7371,13 +7371,13 @@ H2O(g)             0.32   2.085e+00  0.200   1.303e-01   1.467e-01   1.639e-02
                         Activity of water  =   0.981
                  Ionic strength (mol/kgw)  =   7.871e-04
                        Mass of water (kg)  =   9.973e-01
-                 Total alkalinity (eq/kg)  =   1.219e-09
+                 Total alkalinity (eq/kg)  =   1.220e-09
                        Total CO2 (mol/kg)  =   1.162e+00
                          Temperature (°C)  =  75.00
                            Pressure (atm)  = 184.57
-                  Electrical balance (eq)  =  -1.216e-09
+                  Electrical balance (eq)  =  -1.217e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  28
+                               Iterations  =  31
                                   Total H  = 1.107190e+02
                                   Total O  = 5.767786e+01
 
@@ -7389,27 +7389,27 @@ H2O(g)             0.32   2.085e+00  0.200   1.303e-01   1.467e-01   1.639e-02
    H+              7.871e-04   7.614e-04    -3.104    -3.118    -0.014      0.00
    OH-             3.184e-10   3.074e-10    -9.497    -9.512    -0.015     -5.05
    H2O             5.551e+01   9.814e-01     1.744    -0.008     0.000     18.33
-C(-4)         1.984e-24
-   CH4             1.984e-24   1.984e-24   -23.703   -23.702     0.000     39.05
+C(-4)         2.882e-35
+   CH4             2.882e-35   2.882e-35   -34.540   -34.540     0.000     39.05
 C(4)          1.162e+00
    CO2             1.027e+00   1.027e+00     0.012     0.012     0.000     36.75
    (CO2)2          6.714e-02   6.716e-02    -1.173    -1.173     0.000     73.49
    HCO3-           7.871e-04   7.606e-04    -3.104    -3.119    -0.015     25.99
    CO3-2           1.035e-10   9.026e-11    -9.985   -10.045    -0.060     -3.12
-H(0)          2.699e-14
-   H2              1.350e-14   1.350e-14   -13.870   -13.870     0.000     28.49
+H(0)          5.270e-17
+   H2              2.635e-17   2.635e-17   -16.579   -16.579     0.000     28.49
 O(0)          0.000e+00
-   O2              0.000e+00   0.000e+00   -50.986   -50.986     0.000     32.49
+   O2              0.000e+00   0.000e+00   -45.540   -45.540     0.000     32.49
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(348 K, 185 atm)
 
-  CH4(g)          -20.58    -23.70   -3.12  CH4
+  CH4(g)          -31.42    -34.54   -3.12  CH4
   CO2(g)            1.99      0.01   -1.98  CO2	 Pressure 182.5 atm, phi 0.533
-  H2(g)           -10.66    -13.87   -3.21  H2
+  H2(g)           -13.37    -16.58   -3.21  H2
   H2O(g)           -0.38     -0.01    0.37  H2O	 Pressure   2.1 atm, phi 0.200
-  O2(g)           -47.80    -50.99   -3.19  O2
+  O2(g)           -42.35    -45.54   -3.19  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -7458,7 +7458,7 @@ H2O(g)             0.37   2.368e+00  0.178   1.467e-01   1.639e-01   1.719e-02
 ----------------------------Description of solution----------------------------
 
                                        pH  =   3.110      Charge balance
-                                       pe  =   2.181      Adjusted to redox equilibrium
+                                       pe  =   2.207      Adjusted to redox equilibrium
       Specific Conductance (µS/cm,  75°C)  = 460
                           Density (g/cm³)  =   0.99256
                                Volume (L)  =   1.05726
@@ -7466,13 +7466,13 @@ H2O(g)             0.37   2.368e+00  0.178   1.467e-01   1.639e-01   1.719e-02
                         Activity of water  =   0.981
                  Ionic strength (mol/kgw)  =   8.031e-04
                        Mass of water (kg)  =   9.970e-01
-                 Total alkalinity (eq/kg)  =   1.217e-09
+                 Total alkalinity (eq/kg)  =   1.218e-09
                        Total CO2 (mol/kg)  =   1.193e+00
                          Temperature (°C)  =  75.00
                            Pressure (atm)  = 201.89
-                  Electrical balance (eq)  =  -1.213e-09
+                  Electrical balance (eq)  =  -1.214e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  30
+                               Iterations  =  29
                                   Total H  = 1.106846e+02
                                   Total O  = 5.772096e+01
 
@@ -7484,27 +7484,27 @@ H2O(g)             0.37   2.368e+00  0.178   1.467e-01   1.639e-01   1.719e-02
    H+              8.031e-04   7.766e-04    -3.095    -3.110    -0.015      0.00
    OH-             3.166e-10   3.056e-10    -9.499    -9.515    -0.015     -5.11
    H2O             5.551e+01   9.809e-01     1.744    -0.008     0.000     18.32
-C(-4)         6.179e-25
-   CH4             6.179e-25   6.180e-25   -24.209   -24.209     0.000     39.04
+C(-4)         3.851e-25
+   CH4             3.851e-25   3.852e-25   -24.414   -24.414     0.000     39.04
 C(4)          1.193e+00
    CO2             1.051e+00   1.052e+00     0.022     0.022     0.000     36.72
    (CO2)2          7.034e-02   7.035e-02    -1.153    -1.153     0.000     73.43
    HCO3-           8.031e-04   7.758e-04    -3.095    -3.110    -0.015     26.06
    CO3-2           1.054e-10   9.180e-11    -9.977   -10.037    -0.060     -2.95
-H(0)          1.982e-14
-   H2              9.909e-15   9.911e-15   -14.004   -14.004     0.000     28.49
+H(0)          1.761e-14
+   H2              8.805e-15   8.806e-15   -14.055   -14.055     0.000     28.49
 O(0)          0.000e+00
-   O2              0.000e+00   0.000e+00   -50.731   -50.731     0.000     32.45
+   O2              0.000e+00   0.000e+00   -50.602   -50.602     0.000     32.45
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(348 K, 202 atm)
 
-  CH4(g)          -21.08    -24.21   -3.13  CH4
+  CH4(g)          -21.28    -24.41   -3.13  CH4
   CO2(g)            2.01      0.02   -1.99  CO2	 Pressure 199.5 atm, phi 0.510
-  H2(g)           -10.78    -14.00   -3.22  H2
+  H2(g)           -10.84    -14.06   -3.22  H2
   H2O(g)           -0.38     -0.01    0.37  H2O	 Pressure   2.4 atm, phi 0.178
-  O2(g)           -47.53    -50.73   -3.20  O2
+  O2(g)           -47.40    -50.60   -3.20  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -7553,7 +7553,7 @@ H2O(g)             0.43   2.704e+00  0.158   1.639e-01   1.818e-01   1.784e-02
 ----------------------------Description of solution----------------------------
 
                                        pH  =   3.100      Charge balance
-                                       pe  =   2.157      Adjusted to redox equilibrium
+                                       pe  =   2.526      Adjusted to redox equilibrium
       Specific Conductance (µS/cm,  75°C)  = 469
                           Density (g/cm³)  =   0.99369
                                Volume (L)  =   1.05716
@@ -7561,11 +7561,11 @@ H2O(g)             0.43   2.704e+00  0.158   1.639e-01   1.818e-01   1.784e-02
                         Activity of water  =   0.980
                  Ionic strength (mol/kgw)  =   8.210e-04
                        Mass of water (kg)  =   9.967e-01
-                 Total alkalinity (eq/kg)  =   1.216e-09
+                 Total alkalinity (eq/kg)  =   1.218e-09
                        Total CO2 (mol/kg)  =   1.226e+00
                          Temperature (°C)  =  75.00
                            Pressure (atm)  = 222.54
-                  Electrical balance (eq)  =  -1.212e-09
+                  Electrical balance (eq)  =  -1.214e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
                                Iterations  =  52
                                   Total H  = 1.106489e+02
@@ -7579,27 +7579,27 @@ H2O(g)             0.43   2.704e+00  0.158   1.639e-01   1.818e-01   1.784e-02
    H+              8.210e-04   7.937e-04    -3.086    -3.100    -0.015      0.00
    OH-             3.151e-10   3.041e-10    -9.502    -9.517    -0.015     -5.17
    H2O             5.551e+01   9.804e-01     1.744    -0.009     0.000     18.30
-C(-4)         1.149e-24
-   CH4             1.149e-24   1.149e-24   -23.940   -23.940     0.000     39.04
+C(-4)         1.271e-27
+   CH4             1.271e-27   1.271e-27   -26.896   -26.896     0.000     39.04
 C(4)          1.226e+00
    CO2             1.077e+00   1.077e+00     0.032     0.032     0.000     36.68
    (CO2)2          7.382e-02   7.383e-02    -1.132    -1.132     0.000     73.37
    HCO3-           8.210e-04   7.928e-04    -3.086    -3.101    -0.015     26.14
    CO3-2           1.077e-10   9.367e-11    -9.968   -10.028    -0.061     -2.76
-H(0)          2.269e-14
-   H2              1.134e-14   1.135e-14   -13.945   -13.945     0.000     28.48
+H(0)          4.138e-15
+   H2              2.069e-15   2.069e-15   -14.684   -14.684     0.000     28.48
 O(0)          0.000e+00
-   O2              0.000e+00   0.000e+00   -50.866   -50.866     0.000     32.40
+   O2              0.000e+00   0.000e+00   -49.361   -49.361     0.000     32.40
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(348 K, 223 atm)
 
-  CH4(g)          -20.80    -23.94   -3.14  CH4
+  CH4(g)          -23.75    -26.90   -3.14  CH4
   CO2(g)            2.03      0.03   -2.00  CO2	 Pressure 219.8 atm, phi 0.487
-  H2(g)           -10.72    -13.95   -3.23  H2
+  H2(g)           -11.46    -14.68   -3.23  H2
   H2O(g)           -0.37     -0.01    0.36  H2O	 Pressure   2.7 atm, phi 0.158
-  O2(g)           -47.66    -50.87   -3.21  O2
+  O2(g)           -46.15    -49.36   -3.21  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -7648,7 +7648,7 @@ H2O(g)             0.49   3.103e+00  0.140   1.818e-01   2.001e-01   1.830e-02
 ----------------------------Description of solution----------------------------
 
                                        pH  =   3.090      Charge balance
-                                       pe  =   2.124      Adjusted to redox equilibrium
+                                       pe  =   2.114      Adjusted to redox equilibrium
       Specific Conductance (µS/cm,  75°C)  = 480
                           Density (g/cm³)  =   0.99500
                                Volume (L)  =   1.05696
@@ -7656,11 +7656,11 @@ H2O(g)             0.49   3.103e+00  0.140   1.818e-01   2.001e-01   1.830e-02
                         Activity of water  =   0.980
                  Ionic strength (mol/kgw)  =   8.413e-04
                        Mass of water (kg)  =   9.964e-01
-                 Total alkalinity (eq/kg)  =   1.217e-09
+                 Total alkalinity (eq/kg)  =   1.218e-09
                        Total CO2 (mol/kg)  =   1.261e+00
                          Temperature (°C)  =  75.00
                            Pressure (atm)  = 247.32
-                  Electrical balance (eq)  =  -1.212e-09
+                  Electrical balance (eq)  =  -1.214e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
                                Iterations  =  60
                                   Total H  = 1.106123e+02
@@ -7674,27 +7674,27 @@ H2O(g)             0.49   3.103e+00  0.140   1.818e-01   2.001e-01   1.830e-02
    H+              8.413e-04   8.131e-04    -3.075    -3.090    -0.015      0.00
    OH-             3.140e-10   3.030e-10    -9.503    -9.519    -0.016     -5.24
    H2O             5.551e+01   9.799e-01     1.744    -0.009     0.000     18.28
-C(-4)         2.508e-24
-   CH4             2.508e-24   2.509e-24   -23.601   -23.601     0.000     39.03
+C(-4)         3.034e-24
+   CH4             3.034e-24   3.035e-24   -23.518   -23.518     0.000     39.03
 C(4)          1.261e+00
    CO2             1.104e+00   1.105e+00     0.043     0.043     0.000     36.64
    (CO2)2          7.762e-02   7.764e-02    -1.110    -1.110     0.000     73.28
    HCO3-           8.413e-04   8.122e-04    -3.075    -3.090    -0.015     26.24
    CO3-2           1.105e-10   9.594e-11    -9.957   -10.018    -0.061     -2.53
-H(0)          2.696e-14
-   H2              1.348e-14   1.348e-14   -13.870   -13.870     0.000     28.47
+H(0)          2.827e-14
+   H2              1.414e-14   1.414e-14   -13.850   -13.850     0.000     28.47
 O(0)          0.000e+00
-   O2              0.000e+00   0.000e+00   -51.036   -51.036     0.000     32.34
+   O2              0.000e+00   0.000e+00   -51.050   -51.050     0.000     32.34
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(348 K, 247 atm)
 
-  CH4(g)          -20.44    -23.60   -3.16  CH4
+  CH4(g)          -20.36    -23.52   -3.16  CH4
   CO2(g)            2.05      0.04   -2.01  CO2	 Pressure 244.2 atm, phi 0.464
-  H2(g)           -10.63    -13.87   -3.24  H2
+  H2(g)           -10.61    -13.85   -3.24  H2
   H2O(g)           -0.36     -0.01    0.35  H2O	 Pressure   3.1 atm, phi 0.140
-  O2(g)           -47.82    -51.04   -3.22  O2
+  O2(g)           -47.83    -51.05   -3.22  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -7743,7 +7743,7 @@ H2O(g)             0.55   3.579e+00  0.123   2.001e-01   2.186e-01   1.854e-02
 ----------------------------Description of solution----------------------------
 
                                        pH  =   3.078      Charge balance
-                                       pe  =   2.151      Adjusted to redox equilibrium
+                                       pe  =   2.037      Adjusted to redox equilibrium
       Specific Conductance (µS/cm,  75°C)  = 492
                           Density (g/cm³)  =   0.99654
                                Volume (L)  =   1.05664
@@ -7751,11 +7751,11 @@ H2O(g)             0.55   3.579e+00  0.123   2.001e-01   2.186e-01   1.854e-02
                         Activity of water  =   0.979
                  Ionic strength (mol/kgw)  =   8.646e-04
                        Mass of water (kg)  =   9.960e-01
-                 Total alkalinity (eq/kg)  =   1.217e-09
+                 Total alkalinity (eq/kg)  =   1.218e-09
                        Total CO2 (mol/kg)  =   1.298e+00
                          Temperature (°C)  =  75.00
                            Pressure (atm)  = 277.14
-                  Electrical balance (eq)  =  -1.212e-09
+                  Electrical balance (eq)  =  -1.213e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
                                Iterations  =  67
                                   Total H  = 1.105752e+02
@@ -7769,27 +7769,27 @@ H2O(g)             0.55   3.579e+00  0.123   2.001e-01   2.186e-01   1.854e-02
    H+              8.646e-04   8.353e-04    -3.063    -3.078    -0.015      0.00
    OH-             3.134e-10   3.023e-10    -9.504    -9.520    -0.016     -5.33
    H2O             5.551e+01   9.793e-01     1.744    -0.009     0.000     18.26
-C(-4)         1.866e-24
-   CH4             1.866e-24   1.866e-24   -23.729   -23.729     0.000     39.03
+C(-4)         1.546e-23
+   CH4             1.546e-23   1.547e-23   -22.811   -22.811     0.000     39.03
 C(4)          1.298e+00
    CO2             1.134e+00   1.134e+00     0.055     0.055     0.000     36.59
    (CO2)2          8.181e-02   8.183e-02    -1.087    -1.087     0.000     73.19
    HCO3-           8.646e-04   8.343e-04    -3.063    -3.079    -0.015     26.36
    CO3-2           1.139e-10   9.872e-11    -9.944   -10.006    -0.062     -2.26
-H(0)          2.439e-14
-   H2              1.219e-14   1.220e-14   -13.914   -13.914     0.000     28.45
+H(0)          4.138e-14
+   H2              2.069e-14   2.069e-14   -13.684   -13.684     0.000     28.45
 O(0)          0.000e+00
-   O2              0.000e+00   0.000e+00   -50.973   -50.973     0.000     32.27
+   O2              0.000e+00   0.000e+00   -51.405   -51.405     0.000     32.27
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(348 K, 277 atm)
 
-  CH4(g)          -20.55    -23.73   -3.18  CH4
+  CH4(g)          -19.63    -22.81   -3.18  CH4
   CO2(g)            2.08      0.05   -2.03  CO2	 Pressure 273.6 atm, phi 0.441
-  H2(g)           -10.66    -13.91   -3.25  H2
+  H2(g)           -10.43    -13.68   -3.25  H2
   H2O(g)           -0.36     -0.01    0.35  H2O	 Pressure   3.6 atm, phi 0.123
-  O2(g)           -47.74    -50.97   -3.23  O2
+  O2(g)           -48.17    -51.41   -3.23  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -7838,7 +7838,7 @@ H2O(g)             0.62   4.146e+00  0.109   2.186e-01   2.371e-01   1.851e-02
 ----------------------------Description of solution----------------------------
 
                                        pH  =   3.065      Charge balance
-                                       pe  =   2.230      Adjusted to redox equilibrium
+                                       pe  =   2.051      Adjusted to redox equilibrium
       Specific Conductance (µS/cm,  75°C)  = 506
                           Density (g/cm³)  =   0.99835
                                Volume (L)  =   1.05616
@@ -7846,11 +7846,11 @@ H2O(g)             0.62   4.146e+00  0.109   2.186e-01   2.371e-01   1.851e-02
                         Activity of water  =   0.979
                  Ionic strength (mol/kgw)  =   8.914e-04
                        Mass of water (kg)  =   9.957e-01
-                 Total alkalinity (eq/kg)  =   1.217e-09
+                 Total alkalinity (eq/kg)  =   1.218e-09
                        Total CO2 (mol/kg)  =   1.339e+00
                          Temperature (°C)  =  75.00
                            Pressure (atm)  = 313.08
-                  Electrical balance (eq)  =  -1.212e-09
+                  Electrical balance (eq)  =  -1.213e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
                                Iterations  =  76
                                   Total H  = 1.105382e+02
@@ -7864,27 +7864,27 @@ H2O(g)             0.62   4.146e+00  0.109   2.186e-01   2.371e-01   1.851e-02
    H+              8.914e-04   8.608e-04    -3.050    -3.065    -0.015      0.00
    OH-             3.135e-10   3.022e-10    -9.504    -9.520    -0.016     -5.43
    H2O             5.551e+01   9.787e-01     1.744    -0.009     0.000     18.23
-C(-4)         5.452e-25
-   CH4             5.452e-25   5.453e-25   -24.263   -24.263     0.000     39.02
+C(-4)         1.488e-23
+   CH4             1.488e-23   1.488e-23   -22.828   -22.827     0.000     39.02
 C(4)          1.339e+00
    CO2             1.165e+00   1.166e+00     0.066     0.067     0.000     36.53
    (CO2)2          8.643e-02   8.645e-02    -1.063    -1.063     0.000     73.07
    HCO3-           8.914e-04   8.598e-04    -3.050    -3.066    -0.016     26.50
    CO3-2           1.180e-10   1.021e-10    -9.928    -9.991    -0.063     -1.94
-H(0)          1.739e-14
-   H2              8.695e-15   8.697e-15   -14.061   -14.061     0.000     28.44
+H(0)          3.975e-14
+   H2              1.987e-14   1.988e-14   -13.702   -13.702     0.000     28.44
 O(0)          0.000e+00
-   O2              0.000e+00   0.000e+00   -50.708   -50.708     0.000     32.18
+   O2              0.000e+00   0.000e+00   -51.399   -51.399     0.000     32.18
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(348 K, 313 atm)
 
-  CH4(g)          -21.07    -24.26   -3.20  CH4
+  CH4(g)          -19.63    -22.83   -3.20  CH4
   CO2(g)            2.11      0.07   -2.05  CO2	 Pressure 308.9 atm, phi 0.420
-  H2(g)           -10.79    -14.06   -3.27  H2
+  H2(g)           -10.43    -13.70   -3.27  H2
   H2O(g)           -0.35     -0.01    0.34  H2O	 Pressure   4.1 atm, phi 0.109
-  O2(g)           -47.46    -50.71   -3.25  O2
+  O2(g)           -48.15    -51.40   -3.25  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -7933,7 +7933,7 @@ H2O(g)             0.68   4.819e+00  0.096   2.371e-01   2.553e-01   1.819e-02
 ----------------------------Description of solution----------------------------
 
                                        pH  =   3.050      Charge balance
-                                       pe  =   2.295      Adjusted to redox equilibrium
+                                       pe  =   2.124      Adjusted to redox equilibrium
       Specific Conductance (µS/cm,  75°C)  = 522
                           Density (g/cm³)  =   1.00048
                                Volume (L)  =   1.05549
@@ -7941,13 +7941,13 @@ H2O(g)             0.68   4.819e+00  0.096   2.371e-01   2.553e-01   1.819e-02
                         Activity of water  =   0.978
                  Ionic strength (mol/kgw)  =   9.224e-04
                        Mass of water (kg)  =   9.954e-01
-                 Total alkalinity (eq/kg)  =   1.217e-09
+                 Total alkalinity (eq/kg)  =   1.219e-09
                        Total CO2 (mol/kg)  =   1.383e+00
                          Temperature (°C)  =  75.00
                            Pressure (atm)  = 356.38
-                  Electrical balance (eq)  =  -1.212e-09
+                  Electrical balance (eq)  =  -1.213e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  86
+                               Iterations  =  85
                                   Total H  = 1.105018e+02
                                   Total O  = 5.800454e+01
 
@@ -7959,27 +7959,27 @@ H2O(g)             0.68   4.819e+00  0.096   2.371e-01   2.553e-01   1.819e-02
    H+              9.224e-04   8.903e-04    -3.035    -3.050    -0.015      0.00
    OH-             3.144e-10   3.029e-10    -9.502    -9.519    -0.016     -5.54
    H2O             5.551e+01   9.780e-01     1.744    -0.010     0.000     18.20
-C(-4)         2.089e-25
-   CH4             2.089e-25   2.090e-25   -24.680   -24.680     0.000     39.01
+C(-4)         4.894e-24
+   CH4             4.894e-24   4.895e-24   -23.310   -23.310     0.000     39.01
 C(4)          1.383e+00
    CO2             1.199e+00   1.199e+00     0.079     0.079     0.000     36.47
    (CO2)2          9.152e-02   9.154e-02    -1.038    -1.038     0.000     72.93
    HCO3-           9.224e-04   8.892e-04    -3.035    -3.051    -0.016     26.67
    CO3-2           1.231e-10   1.064e-10    -9.910    -9.973    -0.064     -1.57
-H(0)          1.320e-14
-   H2              6.602e-15   6.603e-15   -14.180   -14.180     0.000     28.42
+H(0)          2.905e-14
+   H2              1.452e-14   1.453e-14   -13.838   -13.838     0.000     28.42
 O(0)          0.000e+00
-   O2              0.000e+00   0.000e+00   -50.504   -50.504     0.000     32.08
+   O2              0.000e+00   0.000e+00   -51.162   -51.162     0.000     32.08
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(348 K, 356 atm)
 
-  CH4(g)          -21.46    -24.68   -3.22  CH4
+  CH4(g)          -20.09    -23.31   -3.22  CH4
   CO2(g)            2.15      0.08   -2.07  CO2	 Pressure 351.6 atm, phi 0.401
-  H2(g)           -10.89    -14.18   -3.29  H2
+  H2(g)           -10.55    -13.84   -3.29  H2
   H2O(g)           -0.33     -0.01    0.32  H2O	 Pressure   4.8 atm, phi 0.096
-  O2(g)           -47.23    -50.50   -3.27  O2
+  O2(g)           -47.89    -51.16   -3.27  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -8028,7 +8028,7 @@ H2O(g)             0.75   5.616e+00  0.085   2.553e-01   2.728e-01   1.752e-02
 ----------------------------Description of solution----------------------------
 
                                        pH  =   3.034      Charge balance
-                                       pe  =  12.341      Adjusted to redox equilibrium
+                                       pe  =   2.027      Adjusted to redox equilibrium
       Specific Conductance (µS/cm,  75°C)  = 541
                           Density (g/cm³)  =   1.00298
                                Volume (L)  =   1.05459
@@ -8036,13 +8036,13 @@ H2O(g)             0.75   5.616e+00  0.085   2.553e-01   2.728e-01   1.752e-02
                         Activity of water  =   0.977
                  Ionic strength (mol/kgw)  =   9.585e-04
                        Mass of water (kg)  =   9.951e-01
-                 Total alkalinity (eq/kg)  =   1.217e-09
+                 Total alkalinity (eq/kg)  =   1.219e-09
                        Total CO2 (mol/kg)  =   1.431e+00
                          Temperature (°C)  =  75.00
                            Pressure (atm)  = 408.56
-                  Electrical balance (eq)  =  -1.211e-09
+                  Electrical balance (eq)  =  -1.213e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  = 122 (223 overall)
+                               Iterations  =  96
                                   Total H  = 1.104668e+02
                                   Total O  = 5.808036e+01
 
@@ -8054,27 +8054,27 @@ H2O(g)             0.75   5.616e+00  0.085   2.553e-01   2.728e-01   1.752e-02
    H+              9.585e-04   9.247e-04    -3.018    -3.034    -0.016      0.00
    OH-             3.166e-10   3.048e-10    -9.500    -9.516    -0.016     -5.68
    H2O             5.551e+01   9.773e-01     1.744    -0.010     0.000     18.16
-C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -104.932  -104.932     0.000     39.00
+C(-4)         3.786e-23
+   CH4             3.786e-23   3.787e-23   -22.422   -22.422     0.000     39.00
 C(4)          1.431e+00
    CO2             1.235e+00   1.236e+00     0.092     0.092     0.000     36.39
    (CO2)2          9.711e-02   9.713e-02    -1.013    -1.013     0.000     72.77
    HCO3-           9.585e-04   9.235e-04    -3.018    -3.035    -0.016     26.86
    CO3-2           1.295e-10   1.116e-10    -9.888    -9.952    -0.065     -1.13
-H(0)          1.096e-34
-   H2              5.478e-35   5.479e-35   -34.261   -34.261     0.000     28.40
-O(0)          8.268e-11
-   O2              4.134e-11   4.135e-11   -10.384   -10.384     0.000     31.97
+H(0)          4.647e-14
+   H2              2.323e-14   2.324e-14   -13.634   -13.634     0.000     28.40
+O(0)          0.000e+00
+   O2              0.000e+00   0.000e+00   -51.612   -51.612     0.000     31.97
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(348 K, 409 atm)
 
-  CH4(g)         -101.68   -104.93   -3.25  CH4
+  CH4(g)          -19.17    -22.42   -3.25  CH4
   CO2(g)            2.19      0.09   -2.10  CO2	 Pressure 402.9 atm, phi 0.385
-  H2(g)           -30.95    -34.26   -3.31  H2
+  H2(g)           -10.33    -13.63   -3.31  H2
   H2O(g)           -0.32     -0.01    0.31  H2O	 Pressure   5.6 atm, phi 0.085
-  O2(g)            -7.09    -10.38   -3.30  O2
+  O2(g)           -48.32    -51.61   -3.30  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -8123,7 +8123,7 @@ H2O(g)             0.82   6.552e+00  0.076   2.728e-01   2.893e-01   1.646e-02
 ----------------------------Description of solution----------------------------
 
                                        pH  =   3.016      Charge balance
-                                       pe  =  12.359      Adjusted to redox equilibrium
+                                       pe  =   1.964      Adjusted to redox equilibrium
       Specific Conductance (µS/cm,  75°C)  = 563
                           Density (g/cm³)  =   1.00591
                                Volume (L)  =   1.05341
@@ -8131,13 +8131,13 @@ H2O(g)             0.82   6.552e+00  0.076   2.728e-01   2.893e-01   1.646e-02
                         Activity of water  =   0.977
                  Ionic strength (mol/kgw)  =   1.001e-03
                        Mass of water (kg)  =   9.948e-01
-                 Total alkalinity (eq/kg)  =   1.218e-09
+                 Total alkalinity (eq/kg)  =   1.219e-09
                        Total CO2 (mol/kg)  =   1.481e+00
                          Temperature (°C)  =  75.00
                            Pressure (atm)  = 471.44
-                  Electrical balance (eq)  =  -1.211e-09
+                  Electrical balance (eq)  =  -1.213e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  35 (136 overall)
+                               Iterations  =  38 (139 overall)
                                   Total H  = 1.104339e+02
                                   Total O  = 5.816398e+01
 
@@ -8149,27 +8149,27 @@ H2O(g)             0.82   6.552e+00  0.076   2.728e-01   2.893e-01   1.646e-02
    H+              1.001e-03   9.647e-04    -3.000    -3.016    -0.016      0.00
    OH-             3.203e-10   3.082e-10    -9.494    -9.511    -0.017     -5.84
    H2O             5.551e+01   9.766e-01     1.744    -0.010     0.000     18.11
-C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -104.948  -104.948     0.000     38.98
+C(-4)         1.603e-22
+   CH4             1.603e-22   1.603e-22   -21.795   -21.795     0.000     38.98
 C(4)          1.481e+00
    CO2             1.274e+00   1.274e+00     0.105     0.105     0.000     36.29
    (CO2)2          1.032e-01   1.033e-01    -0.986    -0.986     0.000     72.58
    HCO3-           1.001e-03   9.634e-04    -3.000    -3.016    -0.016     27.09
    CO3-2           1.374e-10   1.181e-10    -9.862    -9.928    -0.066     -0.62
-H(0)          1.034e-34
-   H2              5.169e-35   5.170e-35   -34.287   -34.286     0.000     28.38
-O(0)          8.270e-11
-   O2              4.135e-11   4.136e-11   -10.384   -10.383     0.000     31.83
+H(0)          6.347e-14
+   H2              3.174e-14   3.174e-14   -13.498   -13.498     0.000     28.38
+O(0)          0.000e+00
+   O2              0.000e+00   0.000e+00   -51.933   -51.933     0.000     31.83
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(348 K, 471 atm)
 
-  CH4(g)         -101.66   -104.95   -3.29  CH4
+  CH4(g)          -18.50    -21.79   -3.29  CH4
   CO2(g)            2.24      0.11   -2.13  CO2	 Pressure 464.9 atm, phi 0.372
-  H2(g)           -30.95    -34.29   -3.34  H2
+  H2(g)           -10.16    -13.50   -3.34  H2
   H2O(g)           -0.30     -0.01    0.29  H2O	 Pressure   6.6 atm, phi 0.076
-  O2(g)            -7.06    -10.38   -3.33  O2
+  O2(g)           -48.61    -51.93   -3.33  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -8218,7 +8218,7 @@ H2O(g)             0.88   7.646e+00  0.068   2.893e-01   3.042e-01   1.496e-02
 ----------------------------Description of solution----------------------------
 
                                        pH  =   2.995      Charge balance
-                                       pe  =  12.378      Adjusted to redox equilibrium
+                                       pe  =   2.055      Adjusted to redox equilibrium
       Specific Conductance (µS/cm,  75°C)  = 589
                           Density (g/cm³)  =   1.00936
                                Volume (L)  =   1.05188
@@ -8226,11 +8226,11 @@ H2O(g)             0.88   7.646e+00  0.068   2.893e-01   3.042e-01   1.496e-02
                         Activity of water  =   0.976
                  Ionic strength (mol/kgw)  =   1.050e-03
                        Mass of water (kg)  =   9.945e-01
-                 Total alkalinity (eq/kg)  =   1.218e-09
+                 Total alkalinity (eq/kg)  =   1.219e-09
                        Total CO2 (mol/kg)  =   1.535e+00
                          Temperature (°C)  =  75.00
                            Pressure (atm)  = 547.25
-                  Electrical balance (eq)  =  -1.211e-09
+                  Electrical balance (eq)  =  -1.213e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
                                Iterations  =  36 (137 overall)
                                   Total H  = 1.104039e+02
@@ -8244,27 +8244,27 @@ H2O(g)             0.88   7.646e+00  0.068   2.893e-01   3.042e-01   1.496e-02
    H+              1.050e-03   1.012e-03    -2.979    -2.995    -0.016      0.00
    OH-             3.262e-10   3.137e-10    -9.486    -9.504    -0.017     -6.01
    H2O             5.551e+01   9.757e-01     1.744    -0.011     0.000     18.05
-C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -104.969  -104.969     0.000     38.96
+C(-4)         4.146e-23
+   CH4             4.146e-23   4.147e-23   -22.382   -22.382     0.000     38.96
 C(4)          1.535e+00
    CO2             1.314e+00   1.315e+00     0.119     0.119     0.000     36.18
    (CO2)2          1.099e-01   1.100e-01    -0.959    -0.959     0.000     72.36
    HCO3-           1.050e-03   1.010e-03    -2.979    -2.996    -0.017     27.35
    CO3-2           1.474e-10   1.263e-10    -9.832    -9.899    -0.067     -0.02
-H(0)          9.645e-35
-   H2              4.822e-35   4.824e-35   -34.317   -34.317     0.000     28.36
-O(0)          8.270e-11
-   O2              4.135e-11   4.136e-11   -10.383   -10.383     0.000     31.68
+H(0)          4.274e-14
+   H2              2.137e-14   2.138e-14   -13.670   -13.670     0.000     28.36
+O(0)          0.000e+00
+   O2              0.000e+00   0.000e+00   -51.650   -51.650     0.000     31.68
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(348 K, 547 atm)
 
-  CH4(g)         -101.63   -104.97   -3.34  CH4
+  CH4(g)          -19.05    -22.38   -3.34  CH4
   CO2(g)            2.29      0.12   -2.17  CO2	 Pressure 539.6 atm, phi 0.364
-  H2(g)           -30.95    -34.32   -3.37  H2
+  H2(g)           -10.30    -13.67   -3.37  H2
   H2O(g)           -0.28     -0.01    0.27  H2O	 Pressure   7.6 atm, phi 0.068
-  O2(g)            -7.02    -10.38   -3.36  O2
+  O2(g)           -48.29    -51.65   -3.36  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -8313,7 +8313,7 @@ H2O(g)             0.95   8.913e+00  0.062   3.042e-01   3.172e-01   1.297e-02
 ----------------------------Description of solution----------------------------
 
                                        pH  =   2.972      Charge balance
-                                       pe  =  12.400      Adjusted to redox equilibrium
+                                       pe  =  12.035      Adjusted to redox equilibrium
       Specific Conductance (µS/cm,  75°C)  = 619
                           Density (g/cm³)  =   1.01339
                                Volume (L)  =   1.04992
@@ -8321,13 +8321,13 @@ H2O(g)             0.95   8.913e+00  0.062   3.042e-01   3.172e-01   1.297e-02
                         Activity of water  =   0.975
                  Ionic strength (mol/kgw)  =   1.108e-03
                        Mass of water (kg)  =   9.943e-01
-                 Total alkalinity (eq/kg)  =   1.218e-09
+                 Total alkalinity (eq/kg)  =   1.219e-09
                        Total CO2 (mol/kg)  =   1.593e+00
                          Temperature (°C)  =  75.00
                            Pressure (atm)  = 638.75
-                  Electrical balance (eq)  =  -1.211e-09
+                  Electrical balance (eq)  =  -1.212e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  36 (137 overall)
+                               Iterations  =  87 (188 overall)
                                   Total H  = 1.103780e+02
                                   Total O  = 5.835630e+01
 
@@ -8340,26 +8340,26 @@ H2O(g)             0.95   8.913e+00  0.062   3.042e-01   3.172e-01   1.297e-02
    OH-             3.351e-10   3.220e-10    -9.475    -9.492    -0.017     -6.22
    H2O             5.551e+01   9.749e-01     1.744    -0.011     0.000     17.99
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -104.996  -104.996     0.000     38.94
+   CH4             0.000e+00   0.000e+00  -102.078  -102.078     0.000     38.94
 C(4)          1.593e+00
    CO2             1.357e+00   1.357e+00     0.133     0.133     0.000     36.05
    (CO2)2          1.172e-01   1.173e-01    -0.931    -0.931     0.000     72.11
    HCO3-           1.108e-03   1.065e-03    -2.955    -2.973    -0.017     27.65
    CO3-2           1.600e-10   1.367e-10    -9.796    -9.864    -0.068      0.66
-H(0)          8.872e-35
-   H2              4.436e-35   4.437e-35   -34.353   -34.353     0.000     28.33
-O(0)          8.272e-11
-   O2              4.136e-11   4.137e-11   -10.383   -10.383     0.000     31.50
+H(0)          4.759e-34
+   H2              2.380e-34   2.380e-34   -33.624   -33.623     0.000     28.33
+O(0)          3.058e-12
+   O2              1.529e-12   1.529e-12   -11.816   -11.815     0.000     31.50
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(348 K, 639 atm)
 
-  CH4(g)         -101.61   -105.00   -3.39  CH4
+  CH4(g)          -98.69   -102.08   -3.39  CH4
   CO2(g)            2.36      0.13   -2.22  CO2	 Pressure 629.8 atm, phi 0.360
-  H2(g)           -30.95    -34.35   -3.41  H2
+  H2(g)           -30.22    -33.62   -3.41  H2
   H2O(g)           -0.26     -0.01    0.25  H2O	 Pressure   8.9 atm, phi 0.062
-  O2(g)            -6.98    -10.38   -3.40  O2
+  O2(g)            -8.41    -11.82   -3.40  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -8408,7 +8408,7 @@ H2O(g)             1.02   1.037e+01  0.057   3.172e-01   3.276e-01   1.043e-02
 ----------------------------Description of solution----------------------------
 
                                        pH  =   2.946      Charge balance
-                                       pe  =  12.424      Adjusted to redox equilibrium
+                                       pe  =  12.581      Adjusted to redox equilibrium
       Specific Conductance (µS/cm,  75°C)  = 655
                           Density (g/cm³)  =   1.01812
                                Volume (L)  =   1.04745
@@ -8416,13 +8416,13 @@ H2O(g)             1.02   1.037e+01  0.057   3.172e-01   3.276e-01   1.043e-02
                         Activity of water  =   0.974
                  Ionic strength (mol/kgw)  =   1.177e-03
                        Mass of water (kg)  =   9.941e-01
-                 Total alkalinity (eq/kg)  =   1.217e-09
+                 Total alkalinity (eq/kg)  =   1.220e-09
                        Total CO2 (mol/kg)  =   1.653e+00
                          Temperature (°C)  =  75.00
                            Pressure (atm)  = 749.41
-                  Electrical balance (eq)  =  -1.210e-09
+                  Electrical balance (eq)  =  -1.213e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  33 (134 overall)
+                               Iterations  =  44 (145 overall)
                                   Total H  = 1.103572e+02
                                   Total O  = 5.846543e+01
 
@@ -8435,26 +8435,26 @@ H2O(g)             1.02   1.037e+01  0.057   3.172e-01   3.276e-01   1.043e-02
    OH-             3.482e-10   3.342e-10    -9.458    -9.476    -0.018     -6.45
    H2O             5.551e+01   9.740e-01     1.744    -0.011     0.000     17.91
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -105.032  -105.032     0.000     38.91
+   CH4             0.000e+00   0.000e+00  -106.294  -106.294     0.000     38.91
 C(4)          1.653e+00
    CO2             1.402e+00   1.402e+00     0.147     0.147     0.000     35.91
    (CO2)2          1.251e-01   1.251e-01    -0.903    -0.903     0.000     71.82
    HCO3-           1.177e-03   1.131e-03    -2.929    -2.947    -0.017     27.99
    CO3-2           1.762e-10   1.500e-10    -9.754    -9.824    -0.070      1.44
-H(0)          8.024e-35
-   H2              4.012e-35   4.013e-35   -34.397   -34.397     0.000     28.29
-O(0)          8.272e-11
-   O2              4.136e-11   4.137e-11   -10.383   -10.383     0.000     31.30
+H(0)          3.879e-35
+   H2              1.940e-35   1.940e-35   -34.712   -34.712     0.000     28.29
+O(0)          3.764e-10
+   O2              1.882e-10   1.883e-10    -9.725    -9.725     0.000     31.30
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(348 K, 749 atm)
 
-  CH4(g)         -101.58   -105.03   -3.46  CH4
+  CH4(g)         -102.84   -106.29   -3.46  CH4
   CO2(g)            2.43      0.15   -2.28  CO2	 Pressure 739.0 atm, phi 0.363
-  H2(g)           -30.94    -34.40   -3.45  H2
+  H2(g)           -31.26    -34.71   -3.45  H2
   H2O(g)           -0.23     -0.01    0.22  H2O	 Pressure  10.4 atm, phi 0.057
-  O2(g)            -6.93    -10.38   -3.45  O2
+  O2(g)            -6.27     -9.73   -3.45  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -8503,7 +8503,7 @@ H2O(g)             1.08   1.202e+01  0.053   3.276e-01   3.349e-01   7.291e-03
 ----------------------------Description of solution----------------------------
 
                                        pH  =   2.917      Charge balance
-                                       pe  =  12.450      Adjusted to redox equilibrium
+                                       pe  =  12.608      Adjusted to redox equilibrium
       Specific Conductance (µS/cm,  75°C)  = 698
                           Density (g/cm³)  =   1.02365
                                Volume (L)  =   1.04435
@@ -8511,11 +8511,11 @@ H2O(g)             1.08   1.202e+01  0.053   3.276e-01   3.349e-01   7.291e-03
                         Activity of water  =   0.973
                  Ionic strength (mol/kgw)  =   1.259e-03
                        Mass of water (kg)  =   9.939e-01
-                 Total alkalinity (eq/kg)  =   1.217e-09
+                 Total alkalinity (eq/kg)  =   1.220e-09
                        Total CO2 (mol/kg)  =   1.716e+00
                          Temperature (°C)  =  75.00
                            Pressure (atm)  = 883.67
-                  Electrical balance (eq)  =  -1.210e-09
+                  Electrical balance (eq)  =  -1.213e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
                                Iterations  =  36 (137 overall)
                                   Total H  = 1.103426e+02
@@ -8530,26 +8530,26 @@ H2O(g)             1.08   1.202e+01  0.053   3.276e-01   3.349e-01   7.291e-03
    OH-             3.673e-10   3.521e-10    -9.435    -9.453    -0.018     -6.70
    H2O             5.551e+01   9.731e-01     1.744    -0.012     0.000     17.82
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -105.078  -105.077     0.000     38.88
+   CH4             0.000e+00   0.000e+00  -106.340  -106.340     0.000     38.88
 C(4)          1.716e+00
    CO2             1.448e+00   1.448e+00     0.161     0.161     0.000     35.74
    (CO2)2          1.335e-01   1.335e-01    -0.875    -0.875     0.000     71.48
    HCO3-           1.259e-03   1.208e-03    -2.900    -2.918    -0.018     28.38
    CO3-2           1.974e-10   1.673e-10    -9.705    -9.776    -0.072      2.33
-H(0)          7.106e-35
-   H2              3.553e-35   3.554e-35   -34.449   -34.449     0.000     28.26
-O(0)          8.273e-11
-   O2              4.137e-11   4.138e-11   -10.383   -10.383     0.000     31.07
+H(0)          3.436e-35
+   H2              1.718e-35   1.718e-35   -34.765   -34.765     0.000     28.26
+O(0)          3.765e-10
+   O2              1.882e-10   1.883e-10    -9.725    -9.725     0.000     31.07
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(348 K, 884 atm)
 
-  CH4(g)         -101.54   -105.08   -3.53  CH4
+  CH4(g)         -102.81   -106.34   -3.53  CH4
   CO2(g)            2.51      0.16   -2.35  CO2	 Pressure 871.7 atm, phi 0.375
-  H2(g)           -30.94    -34.45   -3.51  H2
+  H2(g)           -31.25    -34.76   -3.51  H2
   H2O(g)           -0.20     -0.01    0.18  H2O	 Pressure  12.0 atm, phi 0.053
-  O2(g)            -6.87    -10.38   -3.52  O2
+  O2(g)            -6.21     -9.73   -3.52  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -8598,7 +8598,7 @@ H2O(g)             1.14   1.386e+01  0.051   3.349e-01   3.384e-01   3.493e-03
 ----------------------------Description of solution----------------------------
 
                                        pH  =   2.885      Charge balance
-                                       pe  =  12.480      Adjusted to redox equilibrium
+                                       pe  =  12.638      Adjusted to redox equilibrium
       Specific Conductance (µS/cm,  75°C)  = 749
                           Density (g/cm³)  =   1.03011
                                Volume (L)  =   1.04050
@@ -8606,13 +8606,13 @@ H2O(g)             1.14   1.386e+01  0.051   3.349e-01   3.384e-01   3.493e-03
                         Activity of water  =   0.972
                  Ionic strength (mol/kgw)  =   1.357e-03
                        Mass of water (kg)  =   9.939e-01
-                 Total alkalinity (eq/kg)  =   1.218e-09
+                 Total alkalinity (eq/kg)  =   1.221e-09
                        Total CO2 (mol/kg)  =   1.781e+00
                          Temperature (°C)  =  75.00
                            Pressure (atm)  = 1047.32
-                  Electrical balance (eq)  =  -1.211e-09
+                  Electrical balance (eq)  =  -1.213e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  34 (135 overall)
+                               Iterations  =  37 (138 overall)
                                   Total H  = 1.103356e+02
                                   Total O  = 5.870889e+01
 
@@ -8625,26 +8625,26 @@ H2O(g)             1.14   1.386e+01  0.051   3.349e-01   3.384e-01   3.493e-03
    OH-             3.950e-10   3.783e-10    -9.403    -9.422    -0.019     -6.98
    H2O             5.551e+01   9.721e-01     1.744    -0.012     0.000     17.72
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -105.136  -105.136     0.000     38.84
+   CH4             0.000e+00   0.000e+00  -106.398  -106.398     0.000     38.84
 C(4)          1.781e+00
    CO2             1.495e+00   1.496e+00     0.175     0.175     0.000     35.55
    (CO2)2          1.423e-01   1.424e-01    -0.847    -0.847     0.000     71.10
    HCO3-           1.357e-03   1.301e-03    -2.867    -2.886    -0.018     28.83
    CO3-2           2.254e-10   1.903e-10    -9.647    -9.721    -0.074      3.34
-H(0)          6.132e-35
-   H2              3.066e-35   3.067e-35   -34.513   -34.513     0.000     28.21
-O(0)          8.274e-11
-   O2              4.137e-11   4.138e-11   -10.383   -10.383     0.000     30.82
+H(0)          2.965e-35
+   H2              1.482e-35   1.483e-35   -34.829   -34.829     0.000     28.21
+O(0)          3.765e-10
+   O2              1.882e-10   1.883e-10    -9.725    -9.725     0.000     30.82
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(348 K, 1047 atm)
 
-  CH4(g)         -101.50   -105.14   -3.63  CH4
+  CH4(g)         -102.77   -106.40   -3.63  CH4
   CO2(g)            2.61      0.17   -2.44  CO2	 Pressure 1033.5 atm, phi 0.398
-  H2(g)           -30.93    -34.51   -3.58  H2
+  H2(g)           -31.25    -34.83   -3.58  H2
   H2O(g)           -0.15     -0.01    0.14  H2O	 Pressure  13.9 atm, phi 0.051
-  O2(g)            -6.79    -10.38   -3.59  O2
+  O2(g)            -6.14     -9.73   -3.59  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -8715,7 +8715,7 @@ H2O(g)            -0.00   9.971e-01  0.991   0.000e+00   3.285e-02   3.285e-02
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.120      Charge balance
-                                       pe  =   6.720      Adjusted to redox equilibrium
+                                       pe  =   6.806      Adjusted to redox equilibrium
       Specific Conductance (µS/cm, 100°C)  = 0
                           Density (g/cm³)  =   0.95835
                                Volume (L)  =   1.04285
@@ -8740,8 +8740,8 @@ H2O(g)            -0.00   9.971e-01  0.991   0.000e+00   3.285e-02   3.285e-02
    OH-             7.616e-07   7.607e-07    -6.118    -6.119    -0.001     -5.96
    H+              7.604e-07   7.594e-07    -6.119    -6.120    -0.001      0.00
    H2O             5.551e+01   1.000e+00     1.744    -0.000     0.000     18.80
-H(0)          1.629e-29
-   H2              8.146e-30   8.146e-30   -29.089   -29.089     0.000     28.57
+H(0)          1.098e-29
+   H2              5.491e-30   5.491e-30   -29.260   -29.260     0.000     28.57
 O(0)          2.746e-15
    O2              1.373e-15   1.373e-15   -14.862   -14.862     0.000     33.90
 
@@ -8749,7 +8749,7 @@ O(0)          2.746e-15
 
   Phase               SI** log IAP   log K(373 K,   1 atm)
 
-  H2(g)           -25.99    -29.09   -3.10  H2
+  H2(g)           -26.16    -29.26   -3.10  H2
   H2O(g)           -0.00     -0.00    0.00  H2O	 Pressure   1.0 atm, phi 0.991
   O2(g)           -11.75    -14.86   -3.11  O2
 
@@ -8800,7 +8800,7 @@ H2O(g)             0.06   1.139e+00  0.877   3.285e-02   3.984e-02   6.990e-03
 ----------------------------Description of solution----------------------------
 
                                        pH  =   3.544      Charge balance
-                                       pe  =   9.305      Adjusted to redox equilibrium
+                                       pe  =   9.385      Adjusted to redox equilibrium
       Specific Conductance (µS/cm, 100°C)  = 205
                           Density (g/cm³)  =   0.96086
                                Volume (L)  =   1.05014
@@ -8827,26 +8827,26 @@ H2O(g)             0.06   1.139e+00  0.877   3.285e-02   3.984e-02   6.990e-03
    OH-             2.101e-09   2.053e-09    -8.678    -8.688    -0.010     -6.03
    H2O             5.551e+01   9.963e-01     1.744    -0.002     0.000     18.78
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00   -87.982   -87.982     0.000     41.03
+   CH4             0.000e+00   0.000e+00   -88.619   -88.619     0.000     41.03
 C(4)          2.218e-01
    CO2             2.131e-01   2.131e-01    -0.671    -0.671     0.000     38.83
    (CO2)2          4.215e-03   4.215e-03    -2.375    -2.375     0.000     77.65
    HCO3-           2.920e-04   2.854e-04    -3.535    -3.545    -0.010     23.81
    CO3-2           7.845e-11   7.159e-11   -10.105   -10.145    -0.040     -8.64
-H(0)          1.525e-29
-   H2              7.627e-30   7.628e-30   -29.118   -29.118     0.000     28.56
-O(0)          2.989e-15
-   O2              1.494e-15   1.494e-15   -14.826   -14.826     0.000     33.82
+H(0)          1.057e-29
+   H2              5.284e-30   5.285e-30   -29.277   -29.277     0.000     28.56
+O(0)          2.830e-15
+   O2              1.415e-15   1.415e-15   -14.849   -14.849     0.000     33.82
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(373 K,  23 atm)
 
-  CH4(g)          -84.96    -87.98   -3.02  CH4
+  CH4(g)          -85.60    -88.62   -3.02  CH4
   CO2(g)            1.32     -0.67   -1.99  CO2	 Pressure  22.3 atm, phi 0.939
-  H2(g)           -26.01    -29.12   -3.11  H2
+  H2(g)           -26.17    -29.28   -3.11  H2
   H2O(g)           -0.00     -0.00   -0.00  H2O	 Pressure   1.1 atm, phi 0.877
-  O2(g)           -11.70    -14.83   -3.13  O2
+  O2(g)           -11.72    -14.85   -3.13  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -8895,7 +8895,7 @@ H2O(g)             0.11   1.294e+00  0.779   3.984e-02   4.816e-02   8.320e-03
 ----------------------------Description of solution----------------------------
 
                                        pH  =   3.416      Charge balance
-                                       pe  =   2.060      Adjusted to redox equilibrium
+                                       pe  =   2.081      Adjusted to redox equilibrium
       Specific Conductance (µS/cm, 100°C)  = 273
                           Density (g/cm³)  =   0.96303
                                Volume (L)  =   1.05598
@@ -8921,27 +8921,27 @@ H2O(g)             0.11   1.294e+00  0.779   3.984e-02   4.816e-02   8.320e-03
    H+              3.941e-04   3.841e-04    -3.404    -3.416    -0.011      0.00
    OH-             1.589e-09   1.547e-09    -8.799    -8.810    -0.012     -6.11
    H2O             5.551e+01   9.933e-01     1.744    -0.003     0.000     18.76
-C(-4)         1.776e-29
-   CH4             1.776e-29   1.776e-29   -28.751   -28.751     0.000     41.01
+C(-4)         1.200e-29
+   CH4             1.200e-29   1.200e-29   -28.921   -28.921     0.000     41.01
 C(4)          4.049e-01
    CO2             3.780e-01   3.780e-01    -0.423    -0.422     0.000     38.77
    (CO2)2          1.326e-02   1.326e-02    -1.877    -1.877     0.000     77.53
    HCO3-           3.941e-04   3.838e-04    -3.404    -3.416    -0.011     23.93
    CO3-2           8.130e-11   7.316e-11   -10.090   -10.136    -0.046     -8.35
-H(0)          8.372e-15
-   H2              4.186e-15   4.186e-15   -14.378   -14.378     0.000     28.55
+H(0)          7.591e-15
+   H2              3.796e-15   3.796e-15   -14.421   -14.421     0.000     28.55
 O(0)          0.000e+00
-   O2              0.000e+00   0.000e+00   -44.323   -44.323     0.000     33.76
+   O2              0.000e+00   0.000e+00   -44.580   -44.580     0.000     33.76
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(373 K,  44 atm)
 
-  CH4(g)          -25.72    -28.75   -3.03  CH4
+  CH4(g)          -25.89    -28.92   -3.03  CH4
   CO2(g)            1.58     -0.42   -2.00  CO2	 Pressure  42.9 atm, phi 0.888
-  H2(g)           -11.26    -14.38   -3.12  H2
+  H2(g)           -11.30    -14.42   -3.12  H2
   H2O(g)            0.00     -0.00   -0.01  H2O	 Pressure   1.3 atm, phi 0.779
-  O2(g)           -41.19    -44.32   -3.14  O2
+  O2(g)           -41.44    -44.58   -3.14  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -8990,7 +8990,7 @@ H2O(g)             0.17   1.465e+00  0.695   4.816e-02   5.795e-02   9.787e-03
 ----------------------------Description of solution----------------------------
 
                                        pH  =   3.348      Charge balance
-                                       pe  =   9.623      Adjusted to redox equilibrium
+                                       pe  =   2.465      Adjusted to redox equilibrium
       Specific Conductance (µS/cm, 100°C)  = 316
                           Density (g/cm³)  =   0.96489
                                Volume (L)  =   1.06054
@@ -9004,7 +9004,7 @@ H2O(g)             0.17   1.465e+00  0.695   4.816e-02   5.795e-02   9.787e-03
                            Pressure (atm)  = 63.31
                   Electrical balance (eq)  =  -1.216e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  31
+                               Iterations  =  26
                                   Total H  = 1.108965e+02
                                   Total O  = 5.655464e+01
 
@@ -9016,27 +9016,27 @@ H2O(g)             0.17   1.465e+00  0.695   4.816e-02   5.795e-02   9.787e-03
    H+              4.610e-04   4.484e-04    -3.336    -3.348    -0.012      0.00
    OH-             1.382e-09   1.343e-09    -8.859    -8.872    -0.013     -6.19
    H2O             5.551e+01   9.910e-01     1.744    -0.004     0.000     18.74
-C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00   -88.598   -88.598     0.000     40.98
+C(-4)         4.636e-32
+   CH4             4.636e-32   4.636e-32   -31.334   -31.334     0.000     40.98
 C(4)          5.538e-01
    CO2             5.058e-01   5.059e-01    -0.296    -0.296     0.000     38.71
    (CO2)2          2.375e-02   2.375e-02    -1.624    -1.624     0.000     77.42
    HCO3-           4.610e-04   4.481e-04    -3.336    -3.349    -0.012     24.05
    CO3-2           8.360e-11   7.462e-11   -10.078   -10.127    -0.049     -8.10
-H(0)          8.388e-30
-   H2              4.194e-30   4.195e-30   -29.377   -29.377     0.000     28.54
-O(0)          9.122e-15
-   O2              4.561e-15   4.562e-15   -14.341   -14.341     0.000     33.69
+H(0)          1.737e-15
+   H2              8.685e-16   8.686e-16   -15.061   -15.061     0.000     28.54
+O(0)          0.000e+00
+   O2              0.000e+00   0.000e+00   -43.316   -43.316     0.000     33.69
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(373 K,  63 atm)
 
-  CH4(g)          -85.56    -88.60   -3.04  CH4
+  CH4(g)          -28.29    -31.33   -3.04  CH4
   CO2(g)            1.72     -0.30   -2.01  CO2	 Pressure  61.8 atm, phi 0.844
-  H2(g)           -26.25    -29.38   -3.13  H2
+  H2(g)           -11.94    -15.06   -3.13  H2
   H2O(g)            0.01     -0.00   -0.01  H2O	 Pressure   1.5 atm, phi 0.695
-  O2(g)           -11.20    -14.34   -3.14  O2
+  O2(g)           -40.17    -43.32   -3.14  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -9085,7 +9085,7 @@ H2O(g)             0.22   1.653e+00  0.621   5.795e-02   6.931e-02   1.136e-02
 ----------------------------Description of solution----------------------------
 
                                        pH  =   3.306      Charge balance
-                                       pe  =   9.528      Adjusted to redox equilibrium
+                                       pe  =   9.546      Adjusted to redox equilibrium
       Specific Conductance (µS/cm, 100°C)  = 346
                           Density (g/cm³)  =   0.96649
                                Volume (L)  =   1.06404
@@ -9097,9 +9097,9 @@ H2O(g)             0.22   1.653e+00  0.621   5.795e-02   6.931e-02   1.136e-02
                        Total CO2 (mol/kg)  =   6.740e-01
                          Temperature (°C)  = 100.00
                            Pressure (atm)  = 81.00
-                  Electrical balance (eq)  =  -1.216e-09
+                  Electrical balance (eq)  =  -1.217e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  27
+                               Iterations  =  29
                                   Total H  = 1.108738e+02
                                   Total O  = 5.678324e+01
 
@@ -9112,26 +9112,26 @@ H2O(g)             0.22   1.653e+00  0.621   5.795e-02   6.931e-02   1.136e-02
    OH-             1.271e-09   1.233e-09    -8.896    -8.909    -0.013     -6.27
    H2O             5.551e+01   9.891e-01     1.744    -0.005     0.000     18.72
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00   -87.422   -87.422     0.000     40.96
+   CH4             0.000e+00   0.000e+00   -87.567   -87.567     0.000     40.96
 C(4)          6.740e-01
    CO2             6.055e-01   6.055e-01    -0.218    -0.218     0.000     38.66
    (CO2)2          3.402e-02   3.403e-02    -1.468    -1.468     0.000     77.32
    HCO3-           5.093e-04   4.944e-04    -3.293    -3.306    -0.013     24.15
    CO3-2           8.560e-11   7.599e-11   -10.068   -10.119    -0.052     -7.87
-H(0)          1.560e-29
-   H2              7.802e-30   7.803e-30   -29.108   -29.108     0.000     28.53
-O(0)          2.547e-15
-   O2              1.274e-15   1.274e-15   -14.895   -14.895     0.000     33.64
+H(0)          1.435e-29
+   H2              7.176e-30   7.177e-30   -29.144   -29.144     0.000     28.53
+O(0)          1.368e-15
+   O2              6.842e-16   6.842e-16   -15.165   -15.165     0.000     33.64
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(373 K,  81 atm)
 
-  CH4(g)          -84.37    -87.42   -3.05  CH4
+  CH4(g)          -84.52    -87.57   -3.05  CH4
   CO2(g)            1.81     -0.22   -2.02  CO2	 Pressure  79.3 atm, phi 0.805
-  H2(g)           -25.97    -29.11   -3.13  H2
+  H2(g)           -26.01    -29.14   -3.13  H2
   H2O(g)            0.01     -0.00   -0.02  H2O	 Pressure   1.7 atm, phi 0.621
-  O2(g)           -11.74    -14.89   -3.15  O2
+  O2(g)           -12.01    -15.16   -3.15  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -9180,7 +9180,7 @@ H2O(g)             0.27   1.859e+00  0.557   6.931e-02   8.231e-02   1.301e-02
 ----------------------------Description of solution----------------------------
 
                                        pH  =   3.276      Charge balance
-                                       pe  =   2.016      Adjusted to redox equilibrium
+                                       pe  =   2.000      Adjusted to redox equilibrium
       Specific Conductance (µS/cm, 100°C)  = 368
                           Density (g/cm³)  =   0.96788
                                Volume (L)  =   1.06668
@@ -9188,11 +9188,11 @@ H2O(g)             0.27   1.859e+00  0.557   6.931e-02   8.231e-02   1.301e-02
                         Activity of water  =   0.988
                  Ionic strength (mol/kgw)  =   5.462e-04
                        Mass of water (kg)  =   9.985e-01
-                 Total alkalinity (eq/kg)  =   1.218e-09
+                 Total alkalinity (eq/kg)  =   1.219e-09
                        Total CO2 (mol/kg)  =   7.714e-01
                          Temperature (°C)  = 100.00
                            Pressure (atm)  = 97.41
-                  Electrical balance (eq)  =  -1.216e-09
+                  Electrical balance (eq)  =  -1.217e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
                                Iterations  =  31
                                   Total H  = 1.108478e+02
@@ -9206,27 +9206,27 @@ H2O(g)             0.27   1.859e+00  0.557   6.931e-02   8.231e-02   1.301e-02
    H+              5.462e-04   5.301e-04    -3.263    -3.276    -0.013      0.00
    OH-             1.202e-09   1.165e-09    -8.920    -8.934    -0.014     -6.33
    H2O             5.551e+01   9.876e-01     1.744    -0.005     0.000     18.71
-C(-4)         8.959e-28
-   CH4             8.959e-28   8.960e-28   -27.048   -27.048     0.000     40.94
+C(-4)         1.219e-27
+   CH4             1.219e-27   1.219e-27   -26.914   -26.914     0.000     40.94
 C(4)          7.714e-01
    CO2             6.840e-01   6.841e-01    -0.165    -0.165     0.000     38.62
    (CO2)2          4.343e-02   4.343e-02    -1.362    -1.362     0.000     77.23
    HCO3-           5.462e-04   5.296e-04    -3.263    -3.276    -0.013     24.24
    CO3-2           8.739e-11   7.727e-11   -10.059   -10.112    -0.053     -7.66
-H(0)          1.857e-14
-   H2              9.286e-15   9.287e-15   -14.032   -14.032     0.000     28.52
+H(0)          2.006e-14
+   H2              1.003e-14   1.003e-14   -13.999   -13.999     0.000     28.52
 O(0)          0.000e+00
-   O2              0.000e+00   0.000e+00   -45.060   -45.060     0.000     33.58
+   O2              0.000e+00   0.000e+00   -45.469   -45.469     0.000     33.58
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(373 K,  97 atm)
 
-  CH4(g)          -23.99    -27.05   -3.06  CH4
+  CH4(g)          -23.85    -26.91   -3.06  CH4
   CO2(g)            1.87     -0.16   -2.03  CO2	 Pressure  95.5 atm, phi 0.771
-  H2(g)           -10.89    -14.03   -3.14  H2
+  H2(g)           -10.86    -14.00   -3.14  H2
   H2O(g)            0.02     -0.01   -0.02  H2O	 Pressure   1.9 atm, phi 0.557
-  O2(g)           -41.90    -45.06   -3.16  O2
+  O2(g)           -42.31    -45.47   -3.16  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -9275,7 +9275,7 @@ H2O(g)             0.32   2.085e+00  0.501   8.231e-02   9.701e-02   1.470e-02
 ----------------------------Description of solution----------------------------
 
                                        pH  =   3.253      Charge balance
-                                       pe  =   1.941      Adjusted to redox equilibrium
+                                       pe  =   2.013      Adjusted to redox equilibrium
       Specific Conductance (µS/cm, 100°C)  = 385
                           Density (g/cm³)  =   0.96910
                                Volume (L)  =   1.06867
@@ -9283,11 +9283,11 @@ H2O(g)             0.32   2.085e+00  0.501   8.231e-02   9.701e-02   1.470e-02
                         Activity of water  =   0.986
                  Ionic strength (mol/kgw)  =   5.755e-04
                        Mass of water (kg)  =   9.982e-01
-                 Total alkalinity (eq/kg)  =   1.218e-09
+                 Total alkalinity (eq/kg)  =   1.219e-09
                        Total CO2 (mol/kg)  =   8.512e-01
                          Temperature (°C)  = 100.00
                            Pressure (atm)  = 112.79
-                  Electrical balance (eq)  =  -1.216e-09
+                  Electrical balance (eq)  =  -1.217e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
                                Iterations  =  24
                                   Total H  = 1.108184e+02
@@ -9301,27 +9301,27 @@ H2O(g)             0.32   2.085e+00  0.501   8.231e-02   9.701e-02   1.470e-02
    H+              5.755e-04   5.581e-04    -3.240    -3.253    -0.013      0.00
    OH-             1.155e-09   1.119e-09    -8.937    -8.951    -0.014     -6.40
    H2O             5.551e+01   9.864e-01     1.744    -0.006     0.000     18.70
-C(-4)         5.827e-27
-   CH4             5.827e-27   5.827e-27   -26.235   -26.235     0.000     40.93
+C(-4)         1.539e-27
+   CH4             1.539e-27   1.539e-27   -26.813   -26.813     0.000     40.93
 C(4)          8.512e-01
    CO2             7.471e-01   7.471e-01    -0.127    -0.127     0.000     38.57
    (CO2)2          5.180e-02   5.181e-02    -1.286    -1.286     0.000     77.15
    HCO3-           5.755e-04   5.576e-04    -3.240    -3.254    -0.014     24.33
    CO3-2           8.902e-11   7.849e-11   -10.050   -10.105    -0.055     -7.47
-H(0)          2.872e-14
-   H2              1.436e-14   1.436e-14   -13.843   -13.843     0.000     28.52
+H(0)          2.059e-14
+   H2              1.030e-14   1.030e-14   -13.987   -13.987     0.000     28.52
 O(0)          0.000e+00
-   O2              0.000e+00   0.000e+00   -45.451   -45.451     0.000     33.54
+   O2              0.000e+00   0.000e+00   -45.505   -45.505     0.000     33.54
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(373 K, 113 atm)
 
-  CH4(g)          -23.17    -26.23   -3.07  CH4
+  CH4(g)          -23.74    -26.81   -3.07  CH4
   CO2(g)            1.91     -0.13   -2.04  CO2	 Pressure 110.7 atm, phi 0.741
-  H2(g)           -10.70    -13.84   -3.15  H2
+  H2(g)           -10.84    -13.99   -3.15  H2
   H2O(g)            0.02     -0.01   -0.02  H2O	 Pressure   2.1 atm, phi 0.501
-  O2(g)           -42.28    -45.45   -3.17  O2
+  O2(g)           -42.34    -45.50   -3.17  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -9370,7 +9370,7 @@ H2O(g)             0.37   2.333e+00  0.451   9.701e-02   1.134e-01   1.641e-02
 ----------------------------Description of solution----------------------------
 
                                        pH  =   3.236      Charge balance
-                                       pe  =   1.889      Adjusted to redox equilibrium
+                                       pe  =   2.266      Adjusted to redox equilibrium
       Specific Conductance (µS/cm, 100°C)  = 399
                           Density (g/cm³)  =   0.97021
                                Volume (L)  =   1.07015
@@ -9396,27 +9396,27 @@ H2O(g)             0.37   2.333e+00  0.451   9.701e-02   1.134e-01   1.641e-02
    H+              5.997e-04   5.813e-04    -3.222    -3.236    -0.014      0.00
    OH-             1.122e-09   1.086e-09    -8.950    -8.964    -0.014     -6.46
    H2O             5.551e+01   9.854e-01     1.744    -0.006     0.000     18.68
-C(-4)         2.189e-26
-   CH4             2.189e-26   2.190e-26   -25.660   -25.660     0.000     40.91
+C(-4)         2.139e-29
+   CH4             2.139e-29   2.140e-29   -28.670   -28.670     0.000     40.91
 C(4)          9.180e-01
    CO2             7.989e-01   7.990e-01    -0.098    -0.097     0.000     38.53
    (CO2)2          5.924e-02   5.925e-02    -1.227    -1.227     0.000     77.07
    HCO3-           5.997e-04   5.807e-04    -3.222    -3.236    -0.014     24.41
    CO3-2           9.057e-11   7.966e-11   -10.043   -10.099    -0.056     -7.29
-H(0)          3.896e-14
-   H2              1.948e-14   1.948e-14   -13.710   -13.710     0.000     28.51
+H(0)          6.888e-15
+   H2              3.444e-15   3.445e-15   -14.463   -14.463     0.000     28.51
 O(0)          0.000e+00
-   O2              0.000e+00   0.000e+00   -45.728   -45.728     0.000     33.49
+   O2              0.000e+00   0.000e+00   -44.565   -44.565     0.000     33.49
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(373 K, 127 atm)
 
-  CH4(g)          -22.58    -25.66   -3.08  CH4
+  CH4(g)          -25.59    -28.67   -3.08  CH4
   CO2(g)            1.95     -0.10   -2.05  CO2	 Pressure 125.1 atm, phi 0.714
-  H2(g)           -10.56    -13.71   -3.15  H2
+  H2(g)           -11.31    -14.46   -3.15  H2
   H2O(g)            0.02     -0.01   -0.03  H2O	 Pressure   2.3 atm, phi 0.451
-  O2(g)           -42.55    -45.73   -3.17  O2
+  O2(g)           -41.39    -44.57   -3.17  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -9465,7 +9465,7 @@ H2O(g)             0.42   2.605e+00  0.407   1.134e-01   1.315e-01   1.811e-02
 ----------------------------Description of solution----------------------------
 
                                        pH  =   3.221      Charge balance
-                                       pe  =   1.824      Adjusted to redox equilibrium
+                                       pe  =   9.614      Adjusted to redox equilibrium
       Specific Conductance (µS/cm, 100°C)  = 411
                           Density (g/cm³)  =   0.97124
                                Volume (L)  =   1.07126
@@ -9473,13 +9473,13 @@ H2O(g)             0.42   2.605e+00  0.407   1.134e-01   1.315e-01   1.811e-02
                         Activity of water  =   0.985
                  Ionic strength (mol/kgw)  =   6.205e-04
                        Mass of water (kg)  =   9.976e-01
-                 Total alkalinity (eq/kg)  =   1.219e-09
+                 Total alkalinity (eq/kg)  =   1.220e-09
                        Total CO2 (mol/kg)  =   9.752e-01
                          Temperature (°C)  = 100.00
                            Pressure (atm)  = 141.77
-                  Electrical balance (eq)  =  -1.216e-09
+                  Electrical balance (eq)  =  -1.217e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  24
+                               Iterations  =  28
                                   Total H  = 1.107494e+02
                                   Total O  = 5.732053e+01
 
@@ -9491,27 +9491,27 @@ H2O(g)             0.42   2.605e+00  0.407   1.134e-01   1.315e-01   1.811e-02
    H+              6.205e-04   6.012e-04    -3.207    -3.221    -0.014      0.00
    OH-             1.098e-09   1.062e-09    -8.959    -8.974    -0.014     -6.51
    H2O             5.551e+01   9.845e-01     1.744    -0.007     0.000     18.67
-C(-4)         9.904e-26
-   CH4             9.904e-26   9.905e-26   -25.004   -25.004     0.000     40.89
+C(-4)         0.000e+00
+   CH4             0.000e+00   0.000e+00   -87.321   -87.321     0.000     40.89
 C(4)          9.752e-01
    CO2             8.428e-01   8.429e-01    -0.074    -0.074     0.000     38.49
    (CO2)2          6.592e-02   6.593e-02    -1.181    -1.181     0.000     76.99
    HCO3-           6.205e-04   6.006e-04    -3.207    -3.221    -0.014     24.49
    CO3-2           9.206e-11   8.081e-11   -10.036   -10.093    -0.057     -7.11
-H(0)          5.556e-14
-   H2              2.778e-14   2.778e-14   -13.556   -13.556     0.000     28.50
-O(0)          0.000e+00
-   O2              0.000e+00   0.000e+00   -46.048   -46.048     0.000     33.45
+H(0)          1.464e-29
+   H2              7.321e-30   7.322e-30   -29.135   -29.135     0.000     28.50
+O(0)          1.172e-15
+   O2              5.862e-16   5.863e-16   -15.232   -15.232     0.000     33.45
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(373 K, 142 atm)
 
-  CH4(g)          -21.92    -25.00   -3.09  CH4
+  CH4(g)          -84.23    -87.32   -3.09  CH4
   CO2(g)            1.98     -0.07   -2.06  CO2	 Pressure 139.2 atm, phi 0.689
-  H2(g)           -10.40    -13.56   -3.16  H2
+  H2(g)           -25.98    -29.14   -3.16  H2
   H2O(g)            0.03     -0.01   -0.03  H2O	 Pressure   2.6 atm, phi 0.407
-  O2(g)           -42.87    -46.05   -3.18  O2
+  O2(g)           -12.05    -15.23   -3.18  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -9560,7 +9560,7 @@ H2O(g)             0.46   2.906e+00  0.368   1.315e-01   1.513e-01   1.977e-02
 ----------------------------Description of solution----------------------------
 
                                        pH  =   3.208      Charge balance
-                                       pe  =   1.845      Adjusted to redox equilibrium
+                                       pe  =   1.923      Adjusted to redox equilibrium
       Specific Conductance (µS/cm, 100°C)  = 422
                           Density (g/cm³)  =   0.97222
                                Volume (L)  =   1.07208
@@ -9568,13 +9568,13 @@ H2O(g)             0.46   2.906e+00  0.368   1.315e-01   1.513e-01   1.977e-02
                         Activity of water  =   0.984
                  Ionic strength (mol/kgw)  =   6.392e-04
                        Mass of water (kg)  =   9.973e-01
-                 Total alkalinity (eq/kg)  =   1.219e-09
+                 Total alkalinity (eq/kg)  =   1.220e-09
                        Total CO2 (mol/kg)  =   1.026e+00
                          Temperature (°C)  = 100.00
                            Pressure (atm)  = 156.12
-                  Electrical balance (eq)  =  -1.216e-09
+                  Electrical balance (eq)  =  -1.217e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  24
+                               Iterations  =  27
                                   Total H  = 1.107098e+02
                                   Total O  = 5.740115e+01
 
@@ -9586,27 +9586,27 @@ H2O(g)             0.46   2.906e+00  0.368   1.315e-01   1.513e-01   1.977e-02
    H+              6.392e-04   6.190e-04    -3.194    -3.208    -0.014      0.00
    OH-             1.079e-09   1.043e-09    -8.967    -8.982    -0.015     -6.57
    H2O             5.551e+01   9.838e-01     1.744    -0.007     0.000     18.66
-C(-4)         8.725e-26
-   CH4             8.725e-26   8.726e-26   -25.059   -25.059     0.000     40.88
+C(-4)         2.068e-26
+   CH4             2.068e-26   2.068e-26   -25.685   -25.684     0.000     40.88
 C(4)          1.026e+00
    CO2             8.812e-01   8.812e-01    -0.055    -0.055     0.000     38.46
    (CO2)2          7.207e-02   7.208e-02    -1.142    -1.142     0.000     76.91
    HCO3-           6.392e-04   6.184e-04    -3.194    -3.209    -0.014     24.57
    CO3-2           9.355e-11   8.197e-11   -10.029   -10.086    -0.057     -6.94
-H(0)          5.275e-14
-   H2              2.637e-14   2.638e-14   -13.579   -13.579     0.000     28.50
+H(0)          3.680e-14
+   H2              1.840e-14   1.840e-14   -13.735   -13.735     0.000     28.50
 O(0)          0.000e+00
-   O2              0.000e+00   0.000e+00   -46.014   -46.014     0.000     33.40
+   O2              0.000e+00   0.000e+00   -46.044   -46.044     0.000     33.40
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(373 K, 156 atm)
 
-  CH4(g)          -21.96    -25.06   -3.09  CH4
+  CH4(g)          -22.59    -25.68   -3.09  CH4
   CO2(g)            2.01     -0.05   -2.06  CO2	 Pressure 153.2 atm, phi 0.666
-  H2(g)           -10.42    -13.58   -3.16  H2
+  H2(g)           -10.57    -13.74   -3.16  H2
   H2O(g)            0.03     -0.01   -0.04  H2O	 Pressure   2.9 atm, phi 0.368
-  O2(g)           -42.83    -46.01   -3.19  O2
+  O2(g)           -42.86    -46.04   -3.19  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -9655,7 +9655,7 @@ H2O(g)             0.51   3.242e+00  0.332   1.513e-01   1.727e-01   2.137e-02
 ----------------------------Description of solution----------------------------
 
                                        pH  =   3.197      Charge balance
-                                       pe  =   1.796      Adjusted to redox equilibrium
+                                       pe  =   2.105      Adjusted to redox equilibrium
       Specific Conductance (µS/cm, 100°C)  = 432
                           Density (g/cm³)  =   0.97320
                                Volume (L)  =   1.07268
@@ -9663,11 +9663,11 @@ H2O(g)             0.51   3.242e+00  0.332   1.513e-01   1.727e-01   2.137e-02
                         Activity of water  =   0.983
                  Ionic strength (mol/kgw)  =   6.566e-04
                        Mass of water (kg)  =   9.969e-01
-                 Total alkalinity (eq/kg)  =   1.219e-09
+                 Total alkalinity (eq/kg)  =   1.221e-09
                        Total CO2 (mol/kg)  =   1.072e+00
                          Temperature (°C)  = 100.00
                            Pressure (atm)  = 170.91
-                  Electrical balance (eq)  =  -1.215e-09
+                  Electrical balance (eq)  =  -1.217e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
                                Iterations  =  26
                                   Total H  = 1.106671e+02
@@ -9681,27 +9681,27 @@ H2O(g)             0.51   3.242e+00  0.332   1.513e-01   1.727e-01   2.137e-02
    H+              6.566e-04   6.356e-04    -3.183    -3.197    -0.014      0.00
    OH-             1.063e-09   1.028e-09    -8.973    -8.988    -0.015     -6.63
    H2O             5.551e+01   9.831e-01     1.744    -0.007     0.000     18.64
-C(-4)         2.742e-25
-   CH4             2.742e-25   2.743e-25   -24.562   -24.562     0.000     40.86
+C(-4)         9.248e-28
+   CH4             9.248e-28   9.249e-28   -27.034   -27.034     0.000     40.86
 C(4)          1.072e+00
    CO2             9.159e-01   9.160e-01    -0.038    -0.038     0.000     38.42
    (CO2)2          7.786e-02   7.787e-02    -1.109    -1.109     0.000     76.83
    HCO3-           6.566e-04   6.350e-04    -3.183    -3.197    -0.015     24.65
    CO3-2           9.508e-11   8.318e-11   -10.022   -10.080    -0.058     -6.76
-H(0)          6.891e-14
-   H2              3.446e-14   3.446e-14   -13.463   -13.463     0.000     28.49
+H(0)          1.661e-14
+   H2              8.303e-15   8.305e-15   -14.081   -14.081     0.000     28.49
 O(0)          0.000e+00
-   O2              0.000e+00   0.000e+00   -46.258   -46.258     0.000     33.36
+   O2              0.000e+00   0.000e+00   -45.364   -45.364     0.000     33.36
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(373 K, 171 atm)
 
-  CH4(g)          -21.46    -24.56   -3.10  CH4
+  CH4(g)          -23.93    -27.03   -3.10  CH4
   CO2(g)            2.03     -0.04   -2.07  CO2	 Pressure 167.7 atm, phi 0.645
-  H2(g)           -10.29    -13.46   -3.17  H2
+  H2(g)           -10.91    -14.08   -3.17  H2
   H2O(g)            0.03     -0.01   -0.04  H2O	 Pressure   3.2 atm, phi 0.332
-  O2(g)           -43.06    -46.26   -3.20  O2
+  O2(g)           -42.17    -45.36   -3.20  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -9750,7 +9750,7 @@ H2O(g)             0.56   3.618e+00  0.300   1.727e-01   1.955e-01   2.287e-02
 ----------------------------Description of solution----------------------------
 
                                        pH  =   3.186      Charge balance
-                                       pe  =   1.849      Adjusted to redox equilibrium
+                                       pe  =   2.210      Adjusted to redox equilibrium
       Specific Conductance (µS/cm, 100°C)  = 442
                           Density (g/cm³)  =   0.97420
                                Volume (L)  =   1.07311
@@ -9758,11 +9758,11 @@ H2O(g)             0.56   3.618e+00  0.300   1.727e-01   1.955e-01   2.287e-02
                         Activity of water  =   0.982
                  Ionic strength (mol/kgw)  =   6.734e-04
                        Mass of water (kg)  =   9.965e-01
-                 Total alkalinity (eq/kg)  =   1.219e-09
+                 Total alkalinity (eq/kg)  =   1.221e-09
                        Total CO2 (mol/kg)  =   1.116e+00
                          Temperature (°C)  = 100.00
                            Pressure (atm)  = 186.59
-                  Electrical balance (eq)  =  -1.215e-09
+                  Electrical balance (eq)  =  -1.217e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
                                Iterations  =  28
                                   Total H  = 1.106214e+02
@@ -9776,27 +9776,27 @@ H2O(g)             0.56   3.618e+00  0.300   1.727e-01   1.955e-01   2.287e-02
    H+              6.734e-04   6.517e-04    -3.172    -3.186    -0.014      0.00
    OH-             1.051e-09   1.015e-09    -8.979    -8.993    -0.015     -6.69
    H2O             5.551e+01   9.824e-01     1.744    -0.008     0.000     18.63
-C(-4)         1.283e-25
-   CH4             1.283e-25   1.283e-25   -24.892   -24.892     0.000     40.84
+C(-4)         1.662e-28
+   CH4             1.662e-28   1.662e-28   -27.779   -27.779     0.000     40.84
 C(4)          1.116e+00
    CO2             9.484e-01   9.485e-01    -0.023    -0.023     0.000     38.38
    (CO2)2          8.348e-02   8.349e-02    -1.078    -1.078     0.000     76.75
    HCO3-           6.734e-04   6.511e-04    -3.172    -3.186    -0.015     24.73
    CO3-2           9.670e-11   8.448e-11   -10.015   -10.073    -0.059     -6.58
-H(0)          5.594e-14
-   H2              2.797e-14   2.798e-14   -13.553   -13.553     0.000     28.48
+H(0)          1.061e-14
+   H2              5.307e-15   5.308e-15   -14.275   -14.275     0.000     28.48
 O(0)          0.000e+00
-   O2              0.000e+00   0.000e+00   -46.089   -46.089     0.000     33.31
+   O2              0.000e+00   0.000e+00   -44.988   -44.988     0.000     33.31
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(373 K, 187 atm)
 
-  CH4(g)          -21.78    -24.89   -3.11  CH4
+  CH4(g)          -24.67    -27.78   -3.11  CH4
   CO2(g)            2.06     -0.02   -2.08  CO2	 Pressure 183.0 atm, phi 0.624
-  H2(g)           -10.38    -13.55   -3.18  H2
+  H2(g)           -11.10    -14.28   -3.18  H2
   H2O(g)            0.04     -0.01   -0.04  H2O	 Pressure   3.6 atm, phi 0.300
-  O2(g)           -42.89    -46.09   -3.20  O2
+  O2(g)           -41.79    -44.99   -3.20  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -9845,7 +9845,7 @@ H2O(g)             0.61   4.045e+00  0.271   1.955e-01   2.198e-01   2.424e-02
 ----------------------------Description of solution----------------------------
 
                                        pH  =   3.175      Charge balance
-                                       pe  =   1.832      Adjusted to redox equilibrium
+                                       pe  =   9.957      Adjusted to redox equilibrium
       Specific Conductance (µS/cm, 100°C)  = 451
                           Density (g/cm³)  =   0.97525
                                Volume (L)  =   1.07339
@@ -9853,13 +9853,13 @@ H2O(g)             0.61   4.045e+00  0.271   1.955e-01   2.198e-01   2.424e-02
                         Activity of water  =   0.982
                  Ionic strength (mol/kgw)  =   6.903e-04
                        Mass of water (kg)  =   9.960e-01
-                 Total alkalinity (eq/kg)  =   1.219e-09
+                 Total alkalinity (eq/kg)  =   1.222e-09
                        Total CO2 (mol/kg)  =   1.158e+00
                          Temperature (°C)  = 100.00
                            Pressure (atm)  = 203.65
-                  Electrical balance (eq)  =  -1.214e-09
+                  Electrical balance (eq)  =  -1.217e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  29
+                               Iterations  =  43
                                   Total H  = 1.105729e+02
                                   Total O  = 5.759422e+01
 
@@ -9871,27 +9871,27 @@ H2O(g)             0.61   4.045e+00  0.271   1.955e-01   2.198e-01   2.424e-02
    H+              6.903e-04   6.678e-04    -3.161    -3.175    -0.014      0.00
    OH-             1.040e-09   1.005e-09    -8.983    -8.998    -0.015     -6.75
    H2O             5.551e+01   9.818e-01     1.744    -0.008     0.000     18.62
-C(-4)         2.155e-25
-   CH4             2.155e-25   2.156e-25   -24.666   -24.666     0.000     40.82
+C(-4)         0.000e+00
+   CH4             0.000e+00   0.000e+00   -89.669   -89.669     0.000     40.82
 C(4)          1.158e+00
    CO2             9.797e-01   9.798e-01    -0.009    -0.009     0.000     38.33
    (CO2)2          8.908e-02   8.909e-02    -1.050    -1.050     0.000     76.66
    HCO3-           6.903e-04   6.671e-04    -3.161    -3.176    -0.015     24.82
    CO3-2           9.847e-11   8.590e-11   -10.007   -10.066    -0.059     -6.38
-H(0)          6.252e-14
-   H2              3.126e-14   3.126e-14   -13.505   -13.505     0.000     28.48
-O(0)          0.000e+00
-   O2              0.000e+00   0.000e+00   -46.199   -46.199     0.000     33.26
+H(0)          3.509e-30
+   H2              1.755e-30   1.755e-30   -29.756   -29.756     0.000     28.48
+O(0)          1.824e-14
+   O2              9.122e-15   9.124e-15   -14.040   -14.040     0.000     33.26
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(373 K, 204 atm)
 
-  CH4(g)          -21.54    -24.67   -3.12  CH4
+  CH4(g)          -86.55    -89.67   -3.12  CH4
   CO2(g)            2.08     -0.01   -2.09  CO2	 Pressure 199.6 atm, phi 0.603
-  H2(g)           -10.32    -13.50   -3.18  H2
+  H2(g)           -26.57    -29.76   -3.18  H2
   H2O(g)            0.04     -0.01   -0.05  H2O	 Pressure   4.0 atm, phi 0.271
-  O2(g)           -42.99    -46.20   -3.21  O2
+  O2(g)           -10.83    -14.04   -3.21  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -9940,7 +9940,7 @@ H2O(g)             0.66   4.530e+00  0.245   2.198e-01   2.452e-01   2.545e-02
 ----------------------------Description of solution----------------------------
 
                                        pH  =   3.165      Charge balance
-                                       pe  =   1.850      Adjusted to redox equilibrium
+                                       pe  =  10.042      Adjusted to redox equilibrium
       Specific Conductance (µS/cm, 100°C)  = 461
                           Density (g/cm³)  =   0.97639
                                Volume (L)  =   1.07355
@@ -9948,11 +9948,11 @@ H2O(g)             0.66   4.530e+00  0.245   2.198e-01   2.452e-01   2.545e-02
                         Activity of water  =   0.981
                  Ionic strength (mol/kgw)  =   7.077e-04
                        Mass of water (kg)  =   9.956e-01
-                 Total alkalinity (eq/kg)  =   1.217e-09
+                 Total alkalinity (eq/kg)  =   1.219e-09
                        Total CO2 (mol/kg)  =   1.201e+00
                          Temperature (°C)  = 100.00
                            Pressure (atm)  = 222.60
-                  Electrical balance (eq)  =  -1.211e-09
+                  Electrical balance (eq)  =  -1.214e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
                                Iterations  =  30
                                   Total H  = 1.105220e+02
@@ -9966,27 +9966,27 @@ H2O(g)             0.66   4.530e+00  0.245   2.198e-01   2.452e-01   2.545e-02
    H+              7.077e-04   6.844e-04    -3.150    -3.165    -0.015      0.00
    OH-             1.031e-09   9.955e-10    -8.987    -9.002    -0.015     -6.83
    H2O             5.551e+01   9.812e-01     1.744    -0.008     0.000     18.60
-C(-4)         1.890e-25
-   CH4             1.890e-25   1.890e-25   -24.724   -24.724     0.000     40.80
+C(-4)         0.000e+00
+   CH4             0.000e+00   0.000e+00   -90.263   -90.263     0.000     40.80
 C(4)          1.201e+00
    CO2             1.011e+00   1.011e+00     0.005     0.005     0.000     38.28
    (CO2)2          9.478e-02   9.480e-02    -1.023    -1.023     0.000     76.56
    HCO3-           7.077e-04   6.837e-04    -3.150    -3.165    -0.015     24.92
    CO3-2           1.004e-10   8.750e-11    -9.998   -10.058    -0.060     -6.16
-H(0)          5.932e-14
-   H2              2.966e-14   2.967e-14   -13.528   -13.528     0.000     28.47
-O(0)          0.000e+00
-   O2              0.000e+00   0.000e+00   -46.168   -46.168     0.000     33.21
+H(0)          2.445e-30
+   H2              1.223e-30   1.223e-30   -29.913   -29.913     0.000     28.47
+O(0)          3.633e-14
+   O2              1.817e-14   1.817e-14   -13.741   -13.741     0.000     33.21
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(373 K, 223 atm)
 
-  CH4(g)          -21.59    -24.72   -3.13  CH4
+  CH4(g)          -87.13    -90.26   -3.13  CH4
   CO2(g)            2.10      0.00   -2.10  CO2	 Pressure 218.1 atm, phi 0.583
-  H2(g)           -10.34    -13.53   -3.19  H2
+  H2(g)           -26.72    -29.91   -3.19  H2
   H2O(g)            0.05     -0.01   -0.05  H2O	 Pressure   4.5 atm, phi 0.245
-  O2(g)           -42.95    -46.17   -3.22  O2
+  O2(g)           -10.52    -13.74   -3.22  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -10035,7 +10035,7 @@ H2O(g)             0.71   5.087e+00  0.221   2.452e-01   2.717e-01   2.646e-02
 ----------------------------Description of solution----------------------------
 
                                        pH  =   3.154      Charge balance
-                                       pe  =   1.840      Adjusted to redox equilibrium
+                                       pe  =  10.058      Adjusted to redox equilibrium
       Specific Conductance (µS/cm, 100°C)  = 472
                           Density (g/cm³)  =   0.97763
                                Volume (L)  =   1.07359
@@ -10043,11 +10043,11 @@ H2O(g)             0.71   5.087e+00  0.221   2.452e-01   2.717e-01   2.646e-02
                         Activity of water  =   0.981
                  Ionic strength (mol/kgw)  =   7.261e-04
                        Mass of water (kg)  =   9.951e-01
-                 Total alkalinity (eq/kg)  =   1.217e-09
+                 Total alkalinity (eq/kg)  =   1.220e-09
                        Total CO2 (mol/kg)  =   1.244e+00
                          Temperature (°C)  = 100.00
                            Pressure (atm)  = 244.02
-                  Electrical balance (eq)  =  -1.211e-09
+                  Electrical balance (eq)  =  -1.214e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
                                Iterations  =  37
                                   Total H  = 1.104690e+02
@@ -10061,27 +10061,27 @@ H2O(g)             0.71   5.087e+00  0.221   2.452e-01   2.717e-01   2.646e-02
    H+              7.261e-04   7.020e-04    -3.139    -3.154    -0.015      0.00
    OH-             1.024e-09   9.879e-10    -8.990    -9.005    -0.015     -6.91
    H2O             5.551e+01   9.806e-01     1.744    -0.009     0.000     18.58
-C(-4)         2.769e-25
-   CH4             2.769e-25   2.769e-25   -24.558   -24.558     0.000     40.78
+C(-4)         0.000e+00
+   CH4             0.000e+00   0.000e+00   -90.302   -90.302     0.000     40.78
 C(4)          1.244e+00
    CO2             1.042e+00   1.042e+00     0.018     0.018     0.000     38.23
    (CO2)2          1.007e-01   1.007e-01    -0.997    -0.997     0.000     76.46
    HCO3-           7.261e-04   7.012e-04    -3.139    -3.154    -0.015     25.03
    CO3-2           1.027e-10   8.933e-11    -9.988   -10.049    -0.061     -5.92
-H(0)          6.392e-14
-   H2              3.196e-14   3.197e-14   -13.495   -13.495     0.000     28.46
-O(0)          0.000e+00
-   O2              0.000e+00   0.000e+00   -46.249   -46.249     0.000     33.15
+H(0)          2.342e-30
+   H2              1.171e-30   1.171e-30   -29.931   -29.931     0.000     28.46
+O(0)          3.814e-14
+   O2              1.907e-14   1.907e-14   -13.720   -13.720     0.000     33.15
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(373 K, 244 atm)
 
-  CH4(g)          -21.41    -24.56   -3.14  CH4
+  CH4(g)          -87.16    -90.30   -3.14  CH4
   CO2(g)            2.13      0.02   -2.11  CO2	 Pressure 238.9 atm, phi 0.563
-  H2(g)           -10.30    -13.50   -3.20  H2
+  H2(g)           -26.73    -29.93   -3.20  H2
   H2O(g)            0.05     -0.01   -0.06  H2O	 Pressure   5.1 atm, phi 0.221
-  O2(g)           -43.02    -46.25   -3.23  O2
+  O2(g)           -10.49    -13.72   -3.23  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -10130,7 +10130,7 @@ H2O(g)             0.76   5.727e+00  0.199   2.717e-01   2.989e-01   2.722e-02
 ----------------------------Description of solution----------------------------
 
                                        pH  =   3.142      Charge balance
-                                       pe  =   1.755      Adjusted to redox equilibrium
+                                       pe  =  10.050      Adjusted to redox equilibrium
       Specific Conductance (µS/cm, 100°C)  = 483
                           Density (g/cm³)  =   0.97902
                                Volume (L)  =   1.07352
@@ -10138,11 +10138,11 @@ H2O(g)             0.76   5.727e+00  0.199   2.717e-01   2.989e-01   2.722e-02
                         Activity of water  =   0.980
                  Ionic strength (mol/kgw)  =   7.459e-04
                        Mass of water (kg)  =   9.946e-01
-                 Total alkalinity (eq/kg)  =   1.217e-09
+                 Total alkalinity (eq/kg)  =   1.220e-09
                        Total CO2 (mol/kg)  =   1.288e+00
                          Temperature (°C)  = 100.00
                            Pressure (atm)  = 268.56
-                  Electrical balance (eq)  =  -1.211e-09
+                  Electrical balance (eq)  =  -1.213e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
                                Iterations  =  43
                                   Total H  = 1.104146e+02
@@ -10156,27 +10156,27 @@ H2O(g)             0.76   5.727e+00  0.199   2.717e-01   2.989e-01   2.722e-02
    H+              7.459e-04   7.209e-04    -3.127    -3.142    -0.015      0.00
    OH-             1.018e-09   9.817e-10    -8.992    -9.008    -0.016     -7.00
    H2O             5.551e+01   9.799e-01     1.744    -0.009     0.000     18.56
-C(-4)         1.641e-24
-   CH4             1.641e-24   1.641e-24   -23.785   -23.785     0.000     40.75
+C(-4)         0.000e+00
+   CH4             0.000e+00   0.000e+00   -90.141   -90.141     0.000     40.75
 C(4)          1.288e+00
    CO2             1.073e+00   1.074e+00     0.031     0.031     0.000     38.17
    (CO2)2          1.070e-01   1.070e-01    -0.971    -0.971     0.000     76.33
    HCO3-           7.459e-04   7.201e-04    -3.127    -3.143    -0.015     25.15
    CO3-2           1.053e-10   9.145e-11    -9.978   -10.039    -0.061     -5.65
-H(0)          9.751e-14
-   H2              4.875e-14   4.876e-14   -13.312   -13.312     0.000     28.45
-O(0)          0.000e+00
-   O2              0.000e+00   0.000e+00   -46.635   -46.635     0.000     33.08
+H(0)          2.512e-30
+   H2              1.256e-30   1.256e-30   -29.901   -29.901     0.000     28.45
+O(0)          3.173e-14
+   O2              1.587e-14   1.587e-14   -13.799   -13.799     0.000     33.08
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(373 K, 269 atm)
 
-  CH4(g)          -20.63    -23.78   -3.16  CH4
+  CH4(g)          -86.98    -90.14   -3.16  CH4
   CO2(g)            2.15      0.03   -2.12  CO2	 Pressure 262.8 atm, phi 0.544
-  H2(g)           -10.10    -13.31   -3.21  H2
+  H2(g)           -26.69    -29.90   -3.21  H2
   H2O(g)            0.06     -0.01   -0.07  H2O	 Pressure   5.7 atm, phi 0.199
-  O2(g)           -43.39    -46.63   -3.24  O2
+  O2(g)           -10.56    -13.80   -3.24  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -10225,7 +10225,7 @@ H2O(g)             0.81   6.466e+00  0.179   2.989e-01   3.266e-01   2.770e-02
 ----------------------------Description of solution----------------------------
 
                                        pH  =   3.130      Charge balance
-                                       pe  =   1.795      Adjusted to redox equilibrium
+                                       pe  =  10.072      Adjusted to redox equilibrium
       Specific Conductance (µS/cm, 100°C)  = 495
                           Density (g/cm³)  =   0.98059
                                Volume (L)  =   1.07333
@@ -10233,11 +10233,11 @@ H2O(g)             0.81   6.466e+00  0.179   2.989e-01   3.266e-01   2.770e-02
                         Activity of water  =   0.979
                  Ionic strength (mol/kgw)  =   7.676e-04
                        Mass of water (kg)  =   9.941e-01
-                 Total alkalinity (eq/kg)  =   1.218e-09
+                 Total alkalinity (eq/kg)  =   1.220e-09
                        Total CO2 (mol/kg)  =   1.334e+00
                          Temperature (°C)  = 100.00
                            Pressure (atm)  = 296.94
-                  Electrical balance (eq)  =  -1.210e-09
+                  Electrical balance (eq)  =  -1.213e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
                                Iterations  =  63
                                   Total H  = 1.103592e+02
@@ -10251,27 +10251,27 @@ H2O(g)             0.81   6.466e+00  0.179   2.989e-01   3.266e-01   2.770e-02
    H+              7.676e-04   7.415e-04    -3.115    -3.130    -0.015      0.00
    OH-             1.013e-09   9.773e-10    -8.994    -9.010    -0.016     -7.10
    H2O             5.551e+01   9.792e-01     1.744    -0.009     0.000     18.54
-C(-4)         9.754e-25
-   CH4             9.754e-25   9.756e-25   -24.011   -24.011     0.000     40.72
+C(-4)         0.000e+00
+   CH4             0.000e+00   0.000e+00   -90.219   -90.219     0.000     40.72
 C(4)          1.334e+00
    CO2             1.106e+00   1.107e+00     0.044     0.044     0.000     38.10
    (CO2)2          1.136e-01   1.136e-01    -0.945    -0.944     0.000     76.19
    HCO3-           7.676e-04   7.407e-04    -3.115    -3.130    -0.015     25.29
    CO3-2           1.084e-10   9.394e-11    -9.965   -10.027    -0.062     -5.34
-H(0)          8.350e-14
-   H2              4.175e-14   4.176e-14   -13.379   -13.379     0.000     28.44
-O(0)          0.000e+00
-   O2              0.000e+00   0.000e+00   -46.522   -46.522     0.000     33.00
+H(0)          2.342e-30
+   H2              1.171e-30   1.171e-30   -29.931   -29.931     0.000     28.44
+O(0)          3.474e-14
+   O2              1.737e-14   1.737e-14   -13.760   -13.760     0.000     33.00
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(373 K, 297 atm)
 
-  CH4(g)          -20.84    -24.01   -3.18  CH4
+  CH4(g)          -87.04    -90.22   -3.18  CH4
   CO2(g)            2.18      0.04   -2.14  CO2	 Pressure 290.5 atm, phi 0.525
-  H2(g)           -10.16    -13.38   -3.22  H2
+  H2(g)           -26.71    -29.93   -3.22  H2
   H2O(g)            0.06     -0.01   -0.07  H2O	 Pressure   6.5 atm, phi 0.179
-  O2(g)           -43.27    -46.52   -3.25  O2
+  O2(g)           -10.51    -13.76   -3.25  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -10320,7 +10320,7 @@ H2O(g)             0.86   7.319e+00  0.161   3.266e-01   3.544e-01   2.783e-02
 ----------------------------Description of solution----------------------------
 
                                        pH  =   3.117      Charge balance
-                                       pe  =   1.787      Adjusted to redox equilibrium
+                                       pe  =  10.093      Adjusted to redox equilibrium
       Specific Conductance (µS/cm, 100°C)  = 509
                           Density (g/cm³)  =   0.98238
                                Volume (L)  =   1.07300
@@ -10328,11 +10328,11 @@ H2O(g)             0.86   7.319e+00  0.161   3.266e-01   3.544e-01   2.783e-02
                         Activity of water  =   0.979
                  Ionic strength (mol/kgw)  =   7.916e-04
                        Mass of water (kg)  =   9.936e-01
-                 Total alkalinity (eq/kg)  =   1.218e-09
+                 Total alkalinity (eq/kg)  =   1.221e-09
                        Total CO2 (mol/kg)  =   1.383e+00
                          Temperature (°C)  = 100.00
                            Pressure (atm)  = 329.97
-                  Electrical balance (eq)  =  -1.210e-09
+                  Electrical balance (eq)  =  -1.213e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
                                Iterations  =  70
                                   Total H  = 1.103035e+02
@@ -10346,27 +10346,27 @@ H2O(g)             0.86   7.319e+00  0.161   3.266e-01   3.544e-01   2.783e-02
    H+              7.916e-04   7.644e-04    -3.101    -3.117    -0.015      0.00
    OH-             1.011e-09   9.749e-10    -8.995    -9.011    -0.016     -7.21
    H2O             5.551e+01   9.785e-01     1.744    -0.009     0.000     18.51
-C(-4)         1.444e-24
-   CH4             1.444e-24   1.444e-24   -23.840   -23.840     0.000     40.69
+C(-4)         0.000e+00
+   CH4             0.000e+00   0.000e+00   -90.291   -90.291     0.000     40.69
 C(4)          1.383e+00
    CO2             1.141e+00   1.141e+00     0.057     0.057     0.000     38.02
    (CO2)2          1.208e-01   1.208e-01    -0.918    -0.918     0.000     76.03
    HCO3-           7.916e-04   7.635e-04    -3.101    -3.117    -0.016     25.46
    CO3-2           1.120e-10   9.689e-11    -9.951   -10.014    -0.063     -4.98
-H(0)          8.958e-14
-   H2              4.479e-14   4.480e-14   -13.349   -13.349     0.000     28.43
-O(0)          0.000e+00
-   O2              0.000e+00   0.000e+00   -46.608   -46.608     0.000     32.91
+H(0)          2.185e-30
+   H2              1.093e-30   1.093e-30   -29.961   -29.961     0.000     28.43
+O(0)          3.765e-14
+   O2              1.883e-14   1.883e-14   -13.725   -13.725     0.000     32.91
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(373 K, 330 atm)
 
-  CH4(g)          -20.65    -23.84   -3.19  CH4
+  CH4(g)          -87.10    -90.29   -3.19  CH4
   CO2(g)            2.21      0.06   -2.16  CO2	 Pressure 322.7 atm, phi 0.507
-  H2(g)           -10.12    -13.35   -3.23  H2
+  H2(g)           -26.73    -29.96   -3.23  H2
   H2O(g)            0.07     -0.01   -0.08  H2O	 Pressure   7.3 atm, phi 0.161
-  O2(g)           -43.34    -46.61   -3.27  O2
+  O2(g)           -10.46    -13.73   -3.27  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -10415,7 +10415,7 @@ H2O(g)             0.92   8.305e+00  0.145   3.544e-01   3.820e-01   2.758e-02
 ----------------------------Description of solution----------------------------
 
                                        pH  =   3.102      Charge balance
-                                       pe  =   1.799      Adjusted to redox equilibrium
+                                       pe  =  10.071      Adjusted to redox equilibrium
       Specific Conductance (µS/cm, 100°C)  = 524
                           Density (g/cm³)  =   0.98441
                                Volume (L)  =   1.07253
@@ -10423,11 +10423,11 @@ H2O(g)             0.92   8.305e+00  0.145   3.544e-01   3.820e-01   2.758e-02
                         Activity of water  =   0.978
                  Ionic strength (mol/kgw)  =   8.184e-04
                        Mass of water (kg)  =   9.931e-01
-                 Total alkalinity (eq/kg)  =   1.218e-09
+                 Total alkalinity (eq/kg)  =   1.221e-09
                        Total CO2 (mol/kg)  =   1.434e+00
                          Temperature (°C)  = 100.00
                            Pressure (atm)  = 368.63
-                  Electrical balance (eq)  =  -1.210e-09
+                  Electrical balance (eq)  =  -1.213e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
                                Iterations  =  77
                                   Total H  = 1.102484e+02
@@ -10441,27 +10441,27 @@ H2O(g)             0.92   8.305e+00  0.145   3.544e-01   3.820e-01   2.758e-02
    H+              8.184e-04   7.899e-04    -3.087    -3.102    -0.015      0.00
    OH-             1.012e-09   9.749e-10    -8.995    -9.011    -0.016     -7.34
    H2O             5.551e+01   9.778e-01     1.744    -0.010     0.000     18.48
-C(-4)         1.481e-24
-   CH4             1.481e-24   1.481e-24   -23.830   -23.830     0.000     40.65
+C(-4)         0.000e+00
+   CH4             0.000e+00   0.000e+00   -90.011   -90.011     0.000     40.65
 C(4)          1.434e+00
    CO2             1.177e+00   1.177e+00     0.071     0.071     0.000     37.92
    (CO2)2          1.285e-01   1.285e-01    -0.891    -0.891     0.000     75.85
    HCO3-           8.184e-04   7.890e-04    -3.087    -3.103    -0.016     25.64
    CO3-2           1.163e-10   1.004e-10    -9.935    -9.998    -0.064     -4.58
-H(0)          8.736e-14
-   H2              4.368e-14   4.369e-14   -13.360   -13.360     0.000     28.41
-O(0)          0.000e+00
-   O2              0.000e+00   0.000e+00   -46.615   -46.615     0.000     32.81
+H(0)          2.488e-30
+   H2              1.244e-30   1.244e-30   -29.905   -29.905     0.000     28.41
+O(0)          2.716e-14
+   O2              1.358e-14   1.358e-14   -13.867   -13.867     0.000     32.81
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(373 K, 369 atm)
 
-  CH4(g)          -20.61    -23.83   -3.22  CH4
+  CH4(g)          -86.79    -90.01   -3.22  CH4
   CO2(g)            2.25      0.07   -2.18  CO2	 Pressure 360.3 atm, phi 0.491
-  H2(g)           -10.11    -13.36   -3.25  H2
+  H2(g)           -26.66    -29.91   -3.25  H2
   H2O(g)            0.08     -0.01   -0.09  H2O	 Pressure   8.3 atm, phi 0.145
-  O2(g)           -43.33    -46.62   -3.29  O2
+  O2(g)           -10.58    -13.87   -3.29  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -10510,7 +10510,7 @@ H2O(g)             0.98   9.442e+00  0.131   3.820e-01   4.089e-01   2.690e-02
 ----------------------------Description of solution----------------------------
 
                                        pH  =   3.087      Charge balance
-                                       pe  =   1.822      Adjusted to redox equilibrium
+                                       pe  =  10.094      Adjusted to redox equilibrium
       Specific Conductance (µS/cm, 100°C)  = 541
                           Density (g/cm³)  =   0.98675
                                Volume (L)  =   1.07187
@@ -10518,11 +10518,11 @@ H2O(g)             0.98   9.442e+00  0.131   3.820e-01   4.089e-01   2.690e-02
                         Activity of water  =   0.977
                  Ionic strength (mol/kgw)  =   8.487e-04
                        Mass of water (kg)  =   9.926e-01
-                 Total alkalinity (eq/kg)  =   1.219e-09
+                 Total alkalinity (eq/kg)  =   1.222e-09
                        Total CO2 (mol/kg)  =   1.489e+00
                          Temperature (°C)  = 100.00
                            Pressure (atm)  = 414.00
-                  Electrical balance (eq)  =  -1.210e-09
+                  Electrical balance (eq)  =  -1.213e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
                                Iterations  =  85
                                   Total H  = 1.101946e+02
@@ -10536,27 +10536,27 @@ H2O(g)             0.98   9.442e+00  0.131   3.820e-01   4.089e-01   2.690e-02
    H+              8.487e-04   8.187e-04    -3.071    -3.087    -0.016      0.00
    OH-             1.016e-09   9.781e-10    -8.993    -9.010    -0.016     -7.50
    H2O             5.551e+01   9.770e-01     1.744    -0.010     0.000     18.44
-C(-4)         1.248e-24
-   CH4             1.248e-24   1.248e-24   -23.904   -23.904     0.000     40.60
+C(-4)         0.000e+00
+   CH4             0.000e+00   0.000e+00   -90.075   -90.075     0.000     40.60
 C(4)          1.489e+00
    CO2             1.214e+00   1.214e+00     0.084     0.084     0.000     37.82
    (CO2)2          1.368e-01   1.369e-01    -0.864    -0.864     0.000     75.64
    HCO3-           8.487e-04   8.177e-04    -3.071    -3.087    -0.016     25.85
    CO3-2           1.214e-10   1.047e-10    -9.916    -9.980    -0.065     -4.12
-H(0)          8.078e-14
-   H2              4.039e-14   4.040e-14   -13.394   -13.394     0.000     28.40
-O(0)          0.000e+00
-   O2              0.000e+00   0.000e+00   -46.582   -46.582     0.000     32.69
+H(0)          2.315e-30
+   H2              1.157e-30   1.158e-30   -29.937   -29.936     0.000     28.40
+O(0)          2.901e-14
+   O2              1.450e-14   1.451e-14   -13.838   -13.838     0.000     32.69
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(373 K, 414 atm)
 
-  CH4(g)          -20.66    -23.90   -3.24  CH4
+  CH4(g)          -86.83    -90.08   -3.24  CH4
   CO2(g)            2.29      0.08   -2.20  CO2	 Pressure 404.6 atm, phi 0.477
-  H2(g)           -10.13    -13.39   -3.27  H2
+  H2(g)           -26.67    -29.94   -3.27  H2
   H2O(g)            0.09     -0.01   -0.10  H2O	 Pressure   9.4 atm, phi 0.131
-  O2(g)           -43.28    -46.58   -3.31  O2
+  O2(g)           -10.53    -13.84   -3.31  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -10605,7 +10605,7 @@ H2O(g)             1.03   1.075e+01  0.119   4.089e-01   4.347e-01   2.572e-02
 ----------------------------Description of solution----------------------------
 
                                        pH  =   3.070      Charge balance
-                                       pe  =   1.820      Adjusted to redox equilibrium
+                                       pe  =  10.132      Adjusted to redox equilibrium
       Specific Conductance (µS/cm, 100°C)  = 560
                           Density (g/cm³)  =   0.98942
                                Volume (L)  =   1.07102
@@ -10613,11 +10613,11 @@ H2O(g)             1.03   1.075e+01  0.119   4.089e-01   4.347e-01   2.572e-02
                         Activity of water  =   0.976
                  Ionic strength (mol/kgw)  =   8.829e-04
                        Mass of water (kg)  =   9.922e-01
-                 Total alkalinity (eq/kg)  =   1.219e-09
+                 Total alkalinity (eq/kg)  =   1.222e-09
                        Total CO2 (mol/kg)  =   1.546e+00
                          Temperature (°C)  = 100.00
                            Pressure (atm)  = 467.40
-                  Electrical balance (eq)  =  -1.210e-09
+                  Electrical balance (eq)  =  -1.213e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
                                Iterations  =  95
                                   Total H  = 1.101431e+02
@@ -10631,27 +10631,27 @@ H2O(g)             1.03   1.075e+01  0.119   4.089e-01   4.347e-01   2.572e-02
    H+              8.829e-04   8.513e-04    -3.054    -3.070    -0.016      0.00
    OH-             1.024e-09   9.852e-10    -8.990    -9.006    -0.017     -7.67
    H2O             5.551e+01   9.762e-01     1.744    -0.010     0.000     18.40
-C(-4)         1.728e-24
-   CH4             1.728e-24   1.728e-24   -23.762   -23.762     0.000     40.55
+C(-4)         0.000e+00
+   CH4             0.000e+00   0.000e+00   -90.264   -90.264     0.000     40.55
 C(4)          1.546e+00
    CO2             1.254e+00   1.254e+00     0.098     0.098     0.000     37.70
    (CO2)2          1.459e-01   1.459e-01    -0.836    -0.836     0.000     75.40
    HCO3-           8.829e-04   8.503e-04    -3.054    -3.070    -0.016     26.09
    CO3-2           1.277e-10   1.098e-10    -9.894    -9.959    -0.066     -3.59
-H(0)          8.416e-14
-   H2              4.208e-14   4.209e-14   -13.376   -13.376     0.000     28.38
-O(0)          0.000e+00
-   O2              0.000e+00   0.000e+00   -46.657   -46.657     0.000     32.56
+H(0)          1.994e-30
+   H2              9.968e-31   9.970e-31   -30.001   -30.001     0.000     28.38
+O(0)          3.566e-14
+   O2              1.783e-14   1.783e-14   -13.749   -13.749     0.000     32.56
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(373 K, 467 atm)
 
-  CH4(g)          -20.49    -23.76   -3.27  CH4
+  CH4(g)          -86.99    -90.26   -3.27  CH4
   CO2(g)            2.33      0.10   -2.23  CO2	 Pressure 456.6 atm, phi 0.465
-  H2(g)           -10.09    -13.38   -3.29  H2
+  H2(g)           -26.71    -30.00   -3.29  H2
   H2O(g)            0.11     -0.01   -0.12  H2O	 Pressure  10.7 atm, phi 0.119
-  O2(g)           -43.33    -46.66   -3.33  O2
+  O2(g)           -10.42    -13.75   -3.33  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -10700,7 +10700,7 @@ H2O(g)             1.09   1.225e+01  0.108   4.347e-01   4.587e-01   2.401e-02
 ----------------------------Description of solution----------------------------
 
                                        pH  =   3.051      Charge balance
-                                       pe  =   1.790      Adjusted to redox equilibrium
+                                       pe  =  11.415      Adjusted to redox equilibrium
       Specific Conductance (µS/cm, 100°C)  = 582
                           Density (g/cm³)  =   0.99250
                                Volume (L)  =   1.06991
@@ -10708,13 +10708,13 @@ H2O(g)             1.09   1.225e+01  0.108   4.347e-01   4.587e-01   2.401e-02
                         Activity of water  =   0.975
                  Ionic strength (mol/kgw)  =   9.220e-04
                        Mass of water (kg)  =   9.917e-01
-                 Total alkalinity (eq/kg)  =   1.220e-09
+                 Total alkalinity (eq/kg)  =   1.222e-09
                        Total CO2 (mol/kg)  =   1.607e+00
                          Temperature (°C)  = 100.00
                            Pressure (atm)  = 530.35
-                  Electrical balance (eq)  =  -1.210e-09
+                  Electrical balance (eq)  =  -1.212e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  38 (139 overall)
+                               Iterations  =  41 (142 overall)
                                   Total H  = 1.100951e+02
                                   Total O  = 5.823576e+01
 
@@ -10726,27 +10726,27 @@ H2O(g)             1.09   1.225e+01  0.108   4.347e-01   4.587e-01   2.401e-02
    H+              9.220e-04   8.885e-04    -3.035    -3.051    -0.016      0.00
    OH-             1.037e-09   9.976e-10    -8.984    -9.001    -0.017     -7.86
    H2O             5.551e+01   9.753e-01     1.744    -0.011     0.000     18.35
-C(-4)         4.003e-24
-   CH4             4.003e-24   4.004e-24   -23.398   -23.397     0.000     40.49
+C(-4)         0.000e+00
+   CH4             0.000e+00   0.000e+00  -100.399  -100.399     0.000     40.49
 C(4)          1.607e+00
    CO2             1.295e+00   1.295e+00     0.112     0.112     0.000     37.56
    (CO2)2          1.557e-01   1.557e-01    -0.808    -0.808     0.000     75.12
    HCO3-           9.220e-04   8.873e-04    -3.035    -3.052    -0.017     26.36
    CO3-2           1.353e-10   1.160e-10    -9.869    -9.935    -0.067     -2.99
-H(0)          9.914e-14
-   H2              4.957e-14   4.958e-14   -13.305   -13.305     0.000     28.35
-O(0)          0.000e+00
-   O2              0.000e+00   0.000e+00   -46.846   -46.846     0.000     32.41
+H(0)          5.571e-33
+   H2              2.786e-33   2.786e-33   -32.555   -32.555     0.000     28.35
+O(0)          4.098e-09
+   O2              2.049e-09   2.050e-09    -8.688    -8.688     0.000     32.41
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(373 K, 530 atm)
 
-  CH4(g)          -20.09    -23.40   -3.31  CH4
+  CH4(g)          -97.09   -100.40   -3.31  CH4
   CO2(g)            2.37      0.11   -2.26  CO2	 Pressure 518.1 atm, phi 0.456
-  H2(g)            -9.99    -13.30   -3.31  H2
+  H2(g)           -29.24    -32.55   -3.31  H2
   H2O(g)            0.12     -0.01   -0.13  H2O	 Pressure  12.2 atm, phi 0.108
-  O2(g)           -43.49    -46.85   -3.36  O2
+  O2(g)            -5.33     -8.69   -3.36  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -10795,7 +10795,7 @@ H2O(g)             1.14   1.395e+01  0.099   4.587e-01   4.804e-01   2.170e-02
 ----------------------------Description of solution----------------------------
 
                                        pH  =   3.031      Charge balance
-                                       pe  =   1.764      Adjusted to redox equilibrium
+                                       pe  =  11.434      Adjusted to redox equilibrium
       Specific Conductance (µS/cm, 100°C)  = 607
                           Density (g/cm³)  =   0.99605
                                Volume (L)  =   1.06852
@@ -10803,13 +10803,13 @@ H2O(g)             1.14   1.395e+01  0.099   4.587e-01   4.804e-01   2.170e-02
                         Activity of water  =   0.974
                  Ionic strength (mol/kgw)  =   9.668e-04
                        Mass of water (kg)  =   9.913e-01
-                 Total alkalinity (eq/kg)  =   1.214e-09
+                 Total alkalinity (eq/kg)  =   1.223e-09
                        Total CO2 (mol/kg)  =   1.672e+00
                          Temperature (°C)  = 100.00
                            Pressure (atm)  = 604.71
-                  Electrical balance (eq)  =  -1.204e-09
+                  Electrical balance (eq)  =  -1.212e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  = 139 (240 overall)
+                               Iterations  =  35 (136 overall)
                                   Total H  = 1.100517e+02
                                   Total O  = 5.834105e+01
 
@@ -10821,27 +10821,27 @@ H2O(g)             1.14   1.395e+01  0.099   4.587e-01   4.804e-01   2.170e-02
    H+              9.668e-04   9.310e-04    -3.015    -3.031    -0.016      0.00
    OH-             1.058e-09   1.017e-09    -8.975    -8.993    -0.017     -8.07
    H2O             5.551e+01   9.744e-01     1.744    -0.011     0.000     18.29
-C(-4)         8.886e-24
-   CH4             8.886e-24   8.888e-24   -23.051   -23.051     0.000     40.42
+C(-4)         0.000e+00
+   CH4             0.000e+00   0.000e+00  -100.417  -100.417     0.000     40.42
 C(4)          1.672e+00
    CO2             1.339e+00   1.339e+00     0.127     0.127     0.000     37.41
    (CO2)2          1.663e-01   1.663e-01    -0.779    -0.779     0.000     74.81
    HCO3-           9.668e-04   9.298e-04    -3.015    -3.032    -0.017     26.67
    CO3-2           1.446e-10   1.237e-10    -9.840    -9.908    -0.068     -2.30
-H(0)          1.147e-13
-   H2              5.737e-14   5.738e-14   -13.241   -13.241     0.000     28.33
-O(0)          0.000e+00
-   O2              0.000e+00   0.000e+00   -47.029   -47.029     0.000     32.23
+H(0)          5.227e-33
+   H2              2.614e-33   2.614e-33   -32.583   -32.583     0.000     28.33
+O(0)          4.100e-09
+   O2              2.050e-09   2.050e-09    -8.688    -8.688     0.000     32.23
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(373 K, 605 atm)
 
-  CH4(g)          -19.70    -23.05   -3.35  CH4
+  CH4(g)          -97.07   -100.42   -3.35  CH4
   CO2(g)            2.43      0.13   -2.30  CO2	 Pressure 590.8 atm, phi 0.452
-  H2(g)            -9.90    -13.24   -3.34  H2
+  H2(g)           -29.24    -32.58   -3.34  H2
   H2O(g)            0.14     -0.01   -0.15  H2O	 Pressure  14.0 atm, phi 0.099
-  O2(g)           -43.64    -47.03   -3.39  O2
+  O2(g)            -5.30     -8.69   -3.39  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -10890,7 +10890,7 @@ H2O(g)             1.20   1.588e+01  0.091   4.804e-01   4.991e-01   1.875e-02
 ----------------------------Description of solution----------------------------
 
                                        pH  =   3.009      Charge balance
-                                       pe  =  11.341      Adjusted to redox equilibrium
+                                       pe  =  11.455      Adjusted to redox equilibrium
       Specific Conductance (µS/cm, 100°C)  = 636
                           Density (g/cm³)  =   1.00012
                                Volume (L)  =   1.06679
@@ -10898,13 +10898,13 @@ H2O(g)             1.20   1.588e+01  0.091   4.804e-01   4.991e-01   1.875e-02
                         Activity of water  =   0.973
                  Ionic strength (mol/kgw)  =   1.018e-03
                        Mass of water (kg)  =   9.910e-01
-                 Total alkalinity (eq/kg)  =   1.215e-09
+                 Total alkalinity (eq/kg)  =   1.223e-09
                        Total CO2 (mol/kg)  =   1.740e+00
                          Temperature (°C)  = 100.00
                            Pressure (atm)  = 692.70
-                  Electrical balance (eq)  =  -1.204e-09
+                  Electrical balance (eq)  =  -1.212e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  65 (166 overall)
+                               Iterations  =  36 (137 overall)
                                   Total H  = 1.100142e+02
                                   Total O  = 5.845661e+01
 
@@ -10917,26 +10917,26 @@ H2O(g)             1.20   1.588e+01  0.091   4.804e-01   4.991e-01   1.875e-02
    OH-             1.089e-09   1.045e-09    -8.963    -8.981    -0.018     -8.32
    H2O             5.551e+01   9.734e-01     1.744    -0.012     0.000     18.23
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00   -99.529   -99.529     0.000     40.34
+   CH4             0.000e+00   0.000e+00  -100.441  -100.441     0.000     40.34
 C(4)          1.740e+00
    CO2             1.384e+00   1.384e+00     0.141     0.141     0.000     37.23
    (CO2)2          1.778e-01   1.778e-01    -0.750    -0.750     0.000     74.46
    HCO3-           1.018e-03   9.786e-04    -2.992    -3.009    -0.017     27.02
    CO3-2           1.561e-10   1.331e-10    -9.807    -9.876    -0.069     -1.53
-H(0)          8.197e-33
-   H2              4.099e-33   4.100e-33   -32.387   -32.387     0.000     28.30
-O(0)          3.158e-09
-   O2              1.579e-09   1.580e-09    -8.802    -8.801     0.000     32.04
+H(0)          4.849e-33
+   H2              2.425e-33   2.425e-33   -32.615   -32.615     0.000     28.30
+O(0)          4.101e-09
+   O2              2.051e-09   2.051e-09    -8.688    -8.688     0.000     32.04
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(373 K, 693 atm)
 
-  CH4(g)          -96.13    -99.53   -3.40  CH4
+  CH4(g)          -97.04   -100.44   -3.40  CH4
   CO2(g)            2.49      0.14   -2.34  CO2	 Pressure 676.8 atm, phi 0.452
-  H2(g)           -29.01    -32.39   -3.38  H2
+  H2(g)           -29.24    -32.62   -3.38  H2
   H2O(g)            0.16     -0.01   -0.17  H2O	 Pressure  15.9 atm, phi 0.091
-  O2(g)            -5.37     -8.80   -3.43  O2
+  O2(g)            -5.26     -8.69   -3.43  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -10985,7 +10985,7 @@ H2O(g)             1.26   1.804e+01  0.085   4.991e-01   5.142e-01   1.511e-02
 ----------------------------Description of solution----------------------------
 
                                        pH  =   2.984      Charge balance
-                                       pe  =  11.364      Adjusted to redox equilibrium
+                                       pe  =  11.478      Adjusted to redox equilibrium
       Specific Conductance (µS/cm, 100°C)  = 669
                           Density (g/cm³)  =   1.00480
                                Volume (L)  =   1.06465
@@ -10993,11 +10993,11 @@ H2O(g)             1.26   1.804e+01  0.085   4.991e-01   5.142e-01   1.511e-02
                         Activity of water  =   0.972
                  Ionic strength (mol/kgw)  =   1.078e-03
                        Mass of water (kg)  =   9.907e-01
-                 Total alkalinity (eq/kg)  =   1.215e-09
+                 Total alkalinity (eq/kg)  =   1.223e-09
                        Total CO2 (mol/kg)  =   1.812e+00
                          Temperature (°C)  = 100.00
                            Pressure (atm)  = 797.06
-                  Electrical balance (eq)  =  -1.204e-09
+                  Electrical balance (eq)  =  -1.212e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
                                Iterations  =  36 (137 overall)
                                   Total H  = 1.099840e+02
@@ -11012,26 +11012,26 @@ H2O(g)             1.26   1.804e+01  0.085   4.991e-01   5.142e-01   1.511e-02
    OH-             1.132e-09   1.086e-09    -8.946    -8.964    -0.018     -8.59
    H2O             5.551e+01   9.724e-01     1.744    -0.012     0.000     18.15
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00   -99.559   -99.559     0.000     40.25
+   CH4             0.000e+00   0.000e+00  -100.471  -100.471     0.000     40.25
 C(4)          1.812e+00
    CO2             1.431e+00   1.431e+00     0.156     0.156     0.000     37.03
    (CO2)2          1.901e-01   1.902e-01    -0.721    -0.721     0.000     74.06
    HCO3-           1.078e-03   1.035e-03    -2.967    -2.985    -0.018     27.42
    CO3-2           1.706e-10   1.450e-10    -9.768    -9.839    -0.071     -0.67
-H(0)          7.503e-33
-   H2              3.751e-33   3.752e-33   -32.426   -32.426     0.000     28.27
-O(0)          3.159e-09
-   O2              1.580e-09   1.580e-09    -8.801    -8.801     0.000     31.83
+H(0)          4.439e-33
+   H2              2.219e-33   2.220e-33   -32.654   -32.654     0.000     28.27
+O(0)          4.102e-09
+   O2              2.051e-09   2.052e-09    -8.688    -8.688     0.000     31.83
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(373 K, 797 atm)
 
-  CH4(g)          -96.10    -99.56   -3.46  CH4
+  CH4(g)          -97.01   -100.47   -3.46  CH4
   CO2(g)            2.55      0.16   -2.40  CO2	 Pressure 779.0 atm, phi 0.459
-  H2(g)           -29.01    -32.43   -3.42  H2
+  H2(g)           -29.23    -32.65   -3.42  H2
   H2O(g)            0.19     -0.01   -0.20  H2O	 Pressure  18.0 atm, phi 0.085
-  O2(g)            -5.33     -8.80   -3.47  O2
+  O2(g)            -5.21     -8.69   -3.47  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -11080,7 +11080,7 @@ H2O(g)             1.31   2.044e+01  0.081   5.142e-01   5.250e-01   1.075e-02
 ----------------------------Description of solution----------------------------
 
                                        pH  =   2.958      Charge balance
-                                       pe  =  11.389      Adjusted to redox equilibrium
+                                       pe  =  11.503      Adjusted to redox equilibrium
       Specific Conductance (µS/cm, 100°C)  = 708
                           Density (g/cm³)  =   1.01017
                                Volume (L)  =   1.06205
@@ -11088,13 +11088,13 @@ H2O(g)             1.31   2.044e+01  0.081   5.142e-01   5.250e-01   1.075e-02
                         Activity of water  =   0.971
                  Ionic strength (mol/kgw)  =   1.147e-03
                        Mass of water (kg)  =   9.905e-01
-                 Total alkalinity (eq/kg)  =   1.216e-09
+                 Total alkalinity (eq/kg)  =   1.224e-09
                        Total CO2 (mol/kg)  =   1.888e+00
                          Temperature (°C)  = 100.00
                            Pressure (atm)  = 921.15
-                  Electrical balance (eq)  =  -1.204e-09
+                  Electrical balance (eq)  =  -1.212e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  44 (145 overall)
+                               Iterations  =  38 (139 overall)
                                   Total H  = 1.099625e+02
                                   Total O  = 5.872141e+01
 
@@ -11107,26 +11107,26 @@ H2O(g)             1.31   2.044e+01  0.081   5.142e-01   5.250e-01   1.075e-02
    OH-             1.194e-09   1.144e-09    -8.923    -8.941    -0.018     -8.89
    H2O             5.551e+01   9.713e-01     1.744    -0.013     0.000     18.07
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00   -99.597   -99.597     0.000     40.15
+   CH4             0.000e+00   0.000e+00  -100.509  -100.509     0.000     40.15
 C(4)          1.888e+00
    CO2             1.480e+00   1.480e+00     0.170     0.170     0.000     36.81
    (CO2)2          2.033e-01   2.034e-01    -0.692    -0.692     0.000     73.62
    HCO3-           1.147e-03   1.100e-03    -2.940    -2.958    -0.018     27.86
    CO3-2           1.888e-10   1.599e-10    -9.724    -9.796    -0.072      0.29
-H(0)          6.757e-33
-   H2              3.379e-33   3.379e-33   -32.471   -32.471     0.000     28.24
-O(0)          3.160e-09
-   O2              1.580e-09   1.580e-09    -8.801    -8.801     0.000     31.59
+H(0)          3.998e-33
+   H2              1.999e-33   1.999e-33   -32.699   -32.699     0.000     28.24
+O(0)          4.103e-09
+   O2              2.052e-09   2.052e-09    -8.688    -8.688     0.000     31.59
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(373 K, 921 atm)
 
-  CH4(g)          -96.07    -99.60   -3.53  CH4
+  CH4(g)          -96.98   -100.51   -3.53  CH4
   CO2(g)            2.63      0.17   -2.46  CO2	 Pressure 900.7 atm, phi 0.474
-  H2(g)           -29.00    -32.47   -3.47  H2
+  H2(g)           -29.23    -32.70   -3.47  H2
   H2O(g)            0.22     -0.01   -0.23  H2O	 Pressure  20.4 atm, phi 0.081
-  O2(g)            -5.27     -8.80   -3.53  O2
+  O2(g)            -5.16     -8.69   -3.53  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -11175,7 +11175,7 @@ H2O(g)             1.36   2.308e+01  0.078   5.250e-01   5.306e-01   5.633e-03
 ----------------------------Description of solution----------------------------
 
                                        pH  =   2.929      Charge balance
-                                       pe  =  11.416      Adjusted to redox equilibrium
+                                       pe  =  11.530      Adjusted to redox equilibrium
       Specific Conductance (µS/cm, 100°C)  = 752
                           Density (g/cm³)  =   1.01630
                                Volume (L)  =   1.05892
@@ -11183,13 +11183,13 @@ H2O(g)             1.36   2.308e+01  0.078   5.250e-01   5.306e-01   5.633e-03
                         Activity of water  =   0.970
                  Ionic strength (mol/kgw)  =   1.228e-03
                        Mass of water (kg)  =   9.904e-01
-                 Total alkalinity (eq/kg)  =   1.216e-09
+                 Total alkalinity (eq/kg)  =   1.225e-09
                        Total CO2 (mol/kg)  =   1.967e+00
                          Temperature (°C)  = 100.00
                            Pressure (atm)  = 1069.23
-                  Electrical balance (eq)  =  -1.205e-09
+                  Electrical balance (eq)  =  -1.213e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  37 (138 overall)
+                               Iterations  =  39 (140 overall)
                                   Total H  = 1.099512e+02
                                   Total O  = 5.887174e+01
 
@@ -11202,26 +11202,26 @@ H2O(g)             1.36   2.308e+01  0.078   5.250e-01   5.306e-01   5.633e-03
    OH-             1.282e-09   1.227e-09    -8.892    -8.911    -0.019     -9.21
    H2O             5.551e+01   9.702e-01     1.744    -0.013     0.000     17.97
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00   -99.644   -99.644     0.000     40.04
+   CH4             0.000e+00   0.000e+00  -100.556  -100.556     0.000     40.04
 C(4)          1.967e+00
    CO2             1.531e+00   1.531e+00     0.185     0.185     0.000     36.56
    (CO2)2          2.175e-01   2.175e-01    -0.663    -0.662     0.000     73.13
    HCO3-           1.228e-03   1.177e-03    -2.911    -2.929    -0.018     28.34
    CO3-2           2.122e-10   1.790e-10    -9.673    -9.747    -0.074      1.36
-H(0)          5.967e-33
-   H2              2.984e-33   2.985e-33   -32.525   -32.525     0.000     28.20
-O(0)          3.160e-09
-   O2              1.580e-09   1.581e-09    -8.801    -8.801     0.000     31.32
+H(0)          3.530e-33
+   H2              1.765e-33   1.766e-33   -32.753   -32.753     0.000     28.20
+O(0)          4.104e-09
+   O2              2.052e-09   2.052e-09    -8.688    -8.688     0.000     31.32
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(373 K, 1069 atm)
 
-  CH4(g)          -96.03    -99.64   -3.61  CH4
+  CH4(g)          -96.94   -100.56   -3.61  CH4
   CO2(g)            2.72      0.18   -2.53  CO2	 Pressure 1046.2 atm, phi 0.500
-  H2(g)           -29.00    -32.53   -3.53  H2
+  H2(g)           -29.23    -32.75   -3.53  H2
   H2O(g)            0.25     -0.01   -0.27  H2O	 Pressure  23.1 atm, phi 0.078
-  O2(g)            -5.21     -8.80   -3.59  O2
+  O2(g)            -5.10     -8.69   -3.59  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -11270,7 +11270,7 @@ H2O(g)             1.41   2.593e+01  0.076   5.306e-01   5.304e-01  -2.391e-04
 ----------------------------Description of solution----------------------------
 
                                        pH  =   2.897      Charge balance
-                                       pe  =  11.445      Adjusted to redox equilibrium
+                                       pe  =  11.559      Adjusted to redox equilibrium
       Specific Conductance (µS/cm, 100°C)  = 803
                           Density (g/cm³)  =   1.02323
                                Volume (L)  =   1.05524
@@ -11278,13 +11278,13 @@ H2O(g)             1.41   2.593e+01  0.076   5.306e-01   5.304e-01  -2.391e-04
                         Activity of water  =   0.969
                  Ionic strength (mol/kgw)  =   1.323e-03
                        Mass of water (kg)  =   9.904e-01
-                 Total alkalinity (eq/kg)  =   1.217e-09
+                 Total alkalinity (eq/kg)  =   1.226e-09
                        Total CO2 (mol/kg)  =   2.049e+00
                          Temperature (°C)  = 100.00
                            Pressure (atm)  = 1246.74
-                  Electrical balance (eq)  =  -1.205e-09
+                  Electrical balance (eq)  =  -1.214e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  42 (143 overall)
+                               Iterations  =  45 (146 overall)
                                   Total H  = 1.099517e+02
                                   Total O  = 5.903436e+01
 
@@ -11297,26 +11297,26 @@ H2O(g)             1.41   2.593e+01  0.076   5.306e-01   5.304e-01  -2.391e-04
    OH-             1.409e-09   1.347e-09    -8.851    -8.871    -0.019     -9.57
    H2O             5.551e+01   9.691e-01     1.744    -0.014     0.000     17.86
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00   -99.703   -99.703     0.000     39.91
+   CH4             0.000e+00   0.000e+00  -100.615  -100.615     0.000     39.91
 C(4)          2.049e+00
    CO2             1.583e+00   1.583e+00     0.199     0.199     0.000     36.29
    (CO2)2          2.325e-01   2.326e-01    -0.634    -0.633     0.000     72.59
    HCO3-           1.323e-03   1.266e-03    -2.879    -2.898    -0.019     28.88
    CO3-2           2.428e-10   2.039e-10    -9.615    -9.691    -0.076      2.54
-H(0)          5.145e-33
-   H2              2.573e-33   2.573e-33   -32.590   -32.589     0.000     28.16
-O(0)          3.160e-09
-   O2              1.580e-09   1.581e-09    -8.801    -8.801     0.000     31.03
+H(0)          3.044e-33
+   H2              1.522e-33   1.522e-33   -32.818   -32.817     0.000     28.16
+O(0)          4.104e-09
+   O2              2.052e-09   2.052e-09    -8.688    -8.688     0.000     31.03
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(373 K, 1247 atm)
 
-  CH4(g)          -95.99    -99.70   -3.71  CH4
+  CH4(g)          -96.91   -100.61   -3.71  CH4
   CO2(g)            2.82      0.20   -2.62  CO2	 Pressure 1220.8 atm, phi 0.541
-  H2(g)           -28.99    -32.59   -3.60  H2
+  H2(g)           -29.22    -32.82   -3.60  H2
   H2O(g)            0.30     -0.01   -0.31  H2O	 Pressure  25.9 atm, phi 0.076
-  O2(g)            -5.14     -8.80   -3.66  O2
+  O2(g)            -5.02     -8.69   -3.66  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -11365,7 +11365,7 @@ H2O(g)             1.46   2.896e+01  0.077   5.304e-01   5.236e-01  -6.811e-03
 ----------------------------Description of solution----------------------------
 
                                        pH  =   2.862      Charge balance
-                                       pe  =  11.476      Adjusted to redox equilibrium
+                                       pe  =  11.590      Adjusted to redox equilibrium
       Specific Conductance (µS/cm, 100°C)  = 864
                           Density (g/cm³)  =   1.03092
                                Volume (L)  =   1.05107
@@ -11373,11 +11373,11 @@ H2O(g)             1.46   2.896e+01  0.077   5.304e-01   5.236e-01  -6.811e-03
                         Activity of water  =   0.968
                  Ionic strength (mol/kgw)  =   1.435e-03
                        Mass of water (kg)  =   9.905e-01
-                 Total alkalinity (eq/kg)  =   1.216e-09
+                 Total alkalinity (eq/kg)  =   1.225e-09
                        Total CO2 (mol/kg)  =   2.133e+00
                          Temperature (°C)  = 100.00
                            Pressure (atm)  = 1460.80
-                  Electrical balance (eq)  =  -1.205e-09
+                  Electrical balance (eq)  =  -1.213e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
                                Iterations  =  57 (158 overall)
                                   Total H  = 1.099653e+02
@@ -11392,26 +11392,26 @@ H2O(g)             1.46   2.896e+01  0.077   5.304e-01   5.236e-01  -6.811e-03
    OH-             1.595e-09   1.523e-09    -8.797    -8.817    -0.020     -9.96
    H2O             5.551e+01   9.679e-01     1.744    -0.014     0.000     17.73
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00   -99.776   -99.776     0.000     39.77
+   CH4             0.000e+00   0.000e+00  -100.688  -100.688     0.000     39.77
 C(4)          2.133e+00
    CO2             1.635e+00   1.636e+00     0.214     0.214     0.000     36.00
    (CO2)2          2.483e-01   2.483e-01    -0.605    -0.605     0.000     71.99
    HCO3-           1.435e-03   1.372e-03    -2.843    -2.863    -0.019     29.47
    CO3-2           2.835e-10   2.370e-10    -9.547    -9.625    -0.078      3.83
-H(0)          4.307e-33
-   H2              2.154e-33   2.154e-33   -32.667   -32.667     0.000     28.11
-O(0)          3.160e-09
-   O2              1.580e-09   1.580e-09    -8.801    -8.801     0.000     30.71
+H(0)          2.548e-33
+   H2              1.274e-33   1.275e-33   -32.895   -32.895     0.000     28.11
+O(0)          4.103e-09
+   O2              2.052e-09   2.052e-09    -8.688    -8.688     0.000     30.71
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(373 K, 1461 atm)
 
-  CH4(g)          -95.95    -99.78   -3.83  CH4
+  CH4(g)          -96.86   -100.69   -3.83  CH4
   CO2(g)            2.94      0.21   -2.72  CO2	 Pressure 1431.8 atm, phi 0.606
-  H2(g)           -28.98    -32.67   -3.68  H2
+  H2(g)           -29.21    -32.89   -3.68  H2
   H2O(g)            0.35     -0.01   -0.36  H2O	 Pressure  29.0 atm, phi 0.077
-  O2(g)            -5.05     -8.80   -3.75  O2
+  O2(g)            -4.94     -8.69   -3.75  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -11484,7 +11484,7 @@ H2O(g)             0.67   4.702e+00  0.971   0.000e+00   1.395e-01   1.395e-01
 ----------------------------Description of solution----------------------------
 
                                        pH  =   5.813      Charge balance
-                                       pe  =   4.695      Adjusted to redox equilibrium
+                                       pe  =   5.167      Adjusted to redox equilibrium
       Specific Conductance (µS/cm, 150°C)  = 1
                           Density (g/cm³)  =   0.91701
                                Volume (L)  =   1.08776
@@ -11509,8 +11509,8 @@ H2O(g)             0.67   4.702e+00  0.971   0.000e+00   1.395e-01   1.395e-01
    OH-             1.542e-06   1.539e-06    -5.812    -5.813    -0.001    -12.11
    H+              1.540e-06   1.537e-06    -5.812    -5.813    -0.001      0.00
    H2O             5.551e+01   1.000e+00     1.744    -0.000     0.000     19.65
-H(0)          5.655e-25
-   H2              2.828e-25   2.828e-25   -24.549   -24.549     0.000     28.56
+H(0)          6.431e-26
+   H2              3.216e-26   3.216e-26   -25.493   -25.493     0.000     28.56
 O(0)          2.751e-15
    O2              1.376e-15   1.376e-15   -14.862   -14.862     0.000     35.91
 
@@ -11518,7 +11518,7 @@ O(0)          2.751e-15
 
   Phase               SI** log IAP   log K(423 K,   5 atm)
 
-  H2(g)           -21.57    -24.55   -2.98  H2
+  H2(g)           -22.51    -25.49   -2.98  H2
   H2O(g)            0.66     -0.00   -0.66  H2O	 Pressure   4.7 atm, phi 0.971
   O2(g)           -11.82    -14.86   -3.04  O2
 
@@ -11569,7 +11569,7 @@ H2O(g)             0.73   5.310e+00  0.870   1.395e-01   1.635e-01   2.395e-02
 ----------------------------Description of solution----------------------------
 
                                        pH  =   3.727      Charge balance
-                                       pe  =   1.888      Adjusted to redox equilibrium
+                                       pe  =   1.898      Adjusted to redox equilibrium
       Specific Conductance (µS/cm, 150°C)  = 157
                           Density (g/cm³)  =   0.91912
                                Volume (L)  =   1.09483
@@ -11581,7 +11581,7 @@ H2O(g)             0.73   5.310e+00  0.870   1.395e-01   1.635e-01   2.395e-02
                        Total CO2 (mol/kg)  =   2.102e-01
                          Temperature (°C)  = 150.00
                            Pressure (atm)  = 30.98
-                  Electrical balance (eq)  =  -1.216e-09
+                  Electrical balance (eq)  =  -1.215e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
                                Iterations  =  32
                                   Total H  = 1.106854e+02
@@ -11595,27 +11595,27 @@ H2O(g)             0.73   5.310e+00  0.870   1.395e-01   1.635e-01   2.395e-02
    H+              1.914e-04   1.874e-04    -3.718    -3.727    -0.009      0.00
    OH-             1.316e-08   1.288e-08    -7.881    -7.890    -0.009    -12.11
    H2O             5.551e+01   9.965e-01     1.744    -0.002     0.000     19.61
-C(-4)         1.161e-35
-   CH4             1.161e-35   1.161e-35   -34.935   -34.935     0.000     46.77
+C(-4)         9.644e-36
+   CH4             9.644e-36   9.645e-36   -35.016   -35.016     0.000     46.77
 C(4)          2.102e-01
    CO2             1.989e-01   1.990e-01    -0.701    -0.701     0.000     44.58
    (CO2)2          5.541e-03   5.541e-03    -2.256    -2.256     0.000     89.15
    HCO3-           1.914e-04   1.873e-04    -3.718    -3.727    -0.009     17.09
    CO3-2           4.629e-11   4.250e-11   -10.335   -10.372    -0.037    -24.46
-H(0)          3.385e-15
-   H2              1.693e-15   1.693e-15   -14.771   -14.771     0.000     28.55
-O(0)          7.320e-35
-   O2              3.660e-35   3.660e-35   -34.436   -34.436     0.000     35.79
+H(0)          3.232e-15
+   H2              1.616e-15   1.616e-15   -14.792   -14.792     0.000     28.55
+O(0)          1.039e-36
+   O2              5.193e-37   5.193e-37   -36.285   -36.285     0.000     35.79
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(423 K,  31 atm)
 
-  CH4(g)          -32.02    -34.94   -2.91  CH4
+  CH4(g)          -32.10    -35.02   -2.91  CH4
   CO2(g)            1.39     -0.70   -2.09  CO2	 Pressure  25.7 atm, phi 0.952
-  H2(g)           -11.78    -14.77   -2.99  H2
+  H2(g)           -11.80    -14.79   -2.99  H2
   H2O(g)            0.66     -0.00   -0.67  H2O	 Pressure   5.3 atm, phi 0.870
-  O2(g)           -31.38    -34.44   -3.05  O2
+  O2(g)           -33.23    -36.28   -3.05  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -11664,7 +11664,7 @@ H2O(g)             0.77   5.925e+00  0.788   1.635e-01   1.905e-01   2.700e-02
 ----------------------------Description of solution----------------------------
 
                                        pH  =   3.592      Charge balance
-                                       pe  =   1.691      Adjusted to redox equilibrium
+                                       pe  =   7.938      Adjusted to redox equilibrium
       Specific Conductance (µS/cm, 150°C)  = 211
                           Density (g/cm³)  =   0.92109
                                Volume (L)  =   1.10082
@@ -11672,13 +11672,13 @@ H2O(g)             0.77   5.925e+00  0.788   1.635e-01   1.905e-01   2.700e-02
                         Activity of water  =   0.994
                  Ionic strength (mol/kgw)  =   2.622e-04
                        Mass of water (kg)  =   9.966e-01
-                 Total alkalinity (eq/kg)  =   1.219e-09
+                 Total alkalinity (eq/kg)  =   1.218e-09
                        Total CO2 (mol/kg)  =   3.962e-01
                          Temperature (°C)  = 150.00
                            Pressure (atm)  = 55.85
-                  Electrical balance (eq)  =  -1.215e-09
+                  Electrical balance (eq)  =  -1.214e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  30
+                               Iterations  =  26
                                   Total H  = 1.106314e+02
                                   Total O  = 5.610546e+01
 
@@ -11690,27 +11690,27 @@ H2O(g)             0.77   5.925e+00  0.788   1.635e-01   1.905e-01   2.700e-02
    H+              2.622e-04   2.559e-04    -3.581    -3.592    -0.011      0.00
    OH-             9.869e-09   9.625e-09    -8.006    -8.017    -0.011    -12.16
    H2O             5.551e+01   9.936e-01     1.744    -0.003     0.000     19.58
-C(-4)         9.231e-33
-   CH4             9.231e-33   9.231e-33   -32.035   -32.035     0.000     46.64
+C(-4)         0.000e+00
+   CH4             0.000e+00   0.000e+00   -82.006   -82.006     0.000     46.64
 C(4)          3.962e-01
    CO2             3.597e-01   3.598e-01    -0.444    -0.444     0.000     44.40
    (CO2)2          1.812e-02   1.812e-02    -1.742    -1.742     0.000     88.80
    HCO3-           2.621e-04   2.557e-04    -3.581    -3.592    -0.011     17.38
    CO3-2           4.832e-11   4.375e-11   -10.316   -10.359    -0.043    -23.81
-H(0)          1.528e-14
-   H2              7.639e-15   7.640e-15   -14.117   -14.117     0.000     28.53
-O(0)          3.438e-36
-   O2              1.719e-36   1.719e-36   -35.765   -35.765     0.000     35.67
+H(0)          4.912e-27
+   H2              2.456e-27   2.456e-27   -26.610   -26.610     0.000     28.53
+O(0)          4.301e-13
+   O2              2.150e-13   2.151e-13   -12.667   -12.667     0.000     35.67
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(423 K,  56 atm)
 
-  CH4(g)          -29.11    -32.03   -2.93  CH4
+  CH4(g)          -79.08    -82.01   -2.93  CH4
   CO2(g)            1.66     -0.44   -2.10  CO2	 Pressure  49.9 atm, phi 0.913
-  H2(g)           -11.12    -14.12   -3.00  H2
+  H2(g)           -23.61    -26.61   -3.00  H2
   H2O(g)            0.67     -0.00   -0.67  H2O	 Pressure   5.9 atm, phi 0.788
-  O2(g)           -32.70    -35.76   -3.06  O2
+  O2(g)            -9.60    -12.67   -3.06  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -11759,7 +11759,7 @@ H2O(g)             0.82   6.593e+00  0.716   1.905e-01   2.207e-01   3.020e-02
 ----------------------------Description of solution----------------------------
 
                                        pH  =   3.518      Charge balance
-                                       pe  =   1.836      Adjusted to redox equilibrium
+                                       pe  =   8.013      Adjusted to redox equilibrium
       Specific Conductance (µS/cm, 150°C)  = 248
                           Density (g/cm³)  =   0.92293
                                Volume (L)  =   1.10577
@@ -11767,11 +11767,11 @@ H2O(g)             0.82   6.593e+00  0.716   1.905e-01   2.207e-01   3.020e-02
                         Activity of water  =   0.991
                  Ionic strength (mol/kgw)  =   3.114e-04
                        Mass of water (kg)  =   9.960e-01
-                 Total alkalinity (eq/kg)  =   1.219e-09
+                 Total alkalinity (eq/kg)  =   1.218e-09
                        Total CO2 (mol/kg)  =   5.595e-01
                          Temperature (°C)  = 150.00
                            Pressure (atm)  = 79.56
-                  Electrical balance (eq)  =  -1.214e-09
+                  Electrical balance (eq)  =  -1.213e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
                                Iterations  =  30
                                   Total H  = 1.105710e+02
@@ -11785,27 +11785,27 @@ H2O(g)             0.82   6.593e+00  0.716   1.905e-01   2.207e-01   3.020e-02
    H+              3.114e-04   3.033e-04    -3.507    -3.518    -0.011      0.00
    OH-             8.504e-09   8.275e-09    -8.070    -8.082    -0.012    -12.20
    H2O             5.551e+01   9.911e-01     1.744    -0.004     0.000     19.56
-C(-4)         3.349e-33
-   CH4             3.349e-33   3.349e-33   -32.475   -32.475     0.000     46.52
+C(-4)         0.000e+00
+   CH4             0.000e+00   0.000e+00   -81.896   -81.896     0.000     46.52
 C(4)          5.595e-01
    CO2             4.915e-01   4.915e-01    -0.308    -0.308     0.000     44.24
    (CO2)2          3.382e-02   3.382e-02    -1.471    -1.471     0.000     88.47
    HCO3-           3.114e-04   3.032e-04    -3.507    -3.518    -0.012     17.65
    CO3-2           5.008e-11   4.496e-11   -10.300   -10.347    -0.047    -23.21
-H(0)          1.082e-14
-   H2              5.409e-15   5.410e-15   -14.267   -14.267     0.000     28.52
-O(0)          6.578e-36
-   O2              3.289e-36   3.289e-36   -35.483   -35.483     0.000     35.57
+H(0)          4.775e-27
+   H2              2.388e-27   2.388e-27   -26.622   -26.622     0.000     28.52
+O(0)          4.366e-13
+   O2              2.183e-13   2.183e-13   -12.661   -12.661     0.000     35.57
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(423 K,  80 atm)
 
-  CH4(g)          -29.53    -32.48   -2.94  CH4
+  CH4(g)          -78.96    -81.90   -2.94  CH4
   CO2(g)            1.81     -0.31   -2.12  CO2	 Pressure  73.0 atm, phi 0.880
-  H2(g)           -11.26    -14.27   -3.01  H2
+  H2(g)           -23.61    -26.62   -3.01  H2
   H2O(g)            0.67     -0.00   -0.68  H2O	 Pressure   6.6 atm, phi 0.716
-  O2(g)           -32.41    -35.48   -3.07  O2
+  O2(g)            -9.59    -12.66   -3.07  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -11854,7 +11854,7 @@ H2O(g)             0.86   7.320e+00  0.652   2.207e-01   2.542e-01   3.349e-02
 ----------------------------Description of solution----------------------------
 
                                        pH  =   3.469      Charge balance
-                                       pe  =   6.992      Adjusted to redox equilibrium
+                                       pe  =   8.063      Adjusted to redox equilibrium
       Specific Conductance (µS/cm, 150°C)  = 275
                           Density (g/cm³)  =   0.92467
                                Volume (L)  =   1.10980
@@ -11862,13 +11862,13 @@ H2O(g)             0.86   7.320e+00  0.652   2.207e-01   2.542e-01   3.349e-02
                         Activity of water  =   0.989
                  Ionic strength (mol/kgw)  =   3.496e-04
                        Mass of water (kg)  =   9.954e-01
-                 Total alkalinity (eq/kg)  =   1.219e-09
+                 Total alkalinity (eq/kg)  =   1.218e-09
                        Total CO2 (mol/kg)  =   7.026e-01
                          Temperature (°C)  = 150.00
                            Pressure (atm)  = 102.37
-                  Electrical balance (eq)  =  -1.213e-09
+                  Electrical balance (eq)  =  -1.212e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  34
+                               Iterations  =  31
                                   Total H  = 1.105041e+02
                                   Total O  = 5.665087e+01
 
@@ -11881,26 +11881,26 @@ H2O(g)             0.86   7.320e+00  0.652   2.207e-01   2.542e-01   3.349e-02
    OH-             7.742e-09   7.522e-09    -8.111    -8.124    -0.012    -12.24
    H2O             5.551e+01   9.889e-01     1.744    -0.005     0.000     19.53
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00   -73.252   -73.252     0.000     46.41
+   CH4             0.000e+00   0.000e+00   -81.815   -81.815     0.000     46.41
 C(4)          7.026e-01
    CO2             6.011e-01   6.012e-01    -0.221    -0.221     0.000     44.08
    (CO2)2          5.059e-02   5.059e-02    -1.296    -1.296     0.000     88.16
    HCO3-           3.496e-04   3.398e-04    -3.456    -3.469    -0.012     17.90
    CO3-2           5.169e-11   4.614e-11   -10.287   -10.336    -0.049    -22.66
-H(0)          6.493e-25
-   H2              3.247e-25   3.247e-25   -24.489   -24.489     0.000     28.51
-O(0)          1.756e-15
-   O2              8.778e-16   8.778e-16   -15.057   -15.057     0.000     35.47
+H(0)          4.696e-27
+   H2              2.348e-27   2.348e-27   -26.629   -26.629     0.000     28.51
+O(0)          4.340e-13
+   O2              2.170e-13   2.170e-13   -12.664   -12.664     0.000     35.47
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(423 K, 102 atm)
 
-  CH4(g)          -70.30    -73.25   -2.95  CH4
+  CH4(g)          -78.86    -81.81   -2.95  CH4
   CO2(g)            1.91     -0.22   -2.13  CO2	 Pressure  95.0 atm, phi 0.850
-  H2(g)           -21.47    -24.49   -3.02  H2
+  H2(g)           -23.61    -26.63   -3.02  H2
   H2O(g)            0.68     -0.00   -0.68  H2O	 Pressure   7.3 atm, phi 0.652
-  O2(g)           -11.97    -15.06   -3.08  O2
+  O2(g)            -9.58    -12.66   -3.08  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -11949,7 +11949,7 @@ H2O(g)             0.91   8.113e+00  0.594   2.542e-01   2.910e-01   3.678e-02
 ----------------------------Description of solution----------------------------
 
                                        pH  =   3.432      Charge balance
-                                       pe  =   7.038      Adjusted to redox equilibrium
+                                       pe  =   8.100      Adjusted to redox equilibrium
       Specific Conductance (µS/cm, 150°C)  = 296
                           Density (g/cm³)  =   0.92633
                                Volume (L)  =   1.11305
@@ -11957,11 +11957,11 @@ H2O(g)             0.91   8.113e+00  0.594   2.542e-01   2.910e-01   3.678e-02
                         Activity of water  =   0.987
                  Ionic strength (mol/kgw)  =   3.809e-04
                        Mass of water (kg)  =   9.948e-01
-                 Total alkalinity (eq/kg)  =   1.219e-09
+                 Total alkalinity (eq/kg)  =   1.218e-09
                        Total CO2 (mol/kg)  =   8.289e-01
                          Temperature (°C)  = 150.00
                            Pressure (atm)  = 124.54
-                  Electrical balance (eq)  =  -1.212e-09
+                  Electrical balance (eq)  =  -1.211e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
                                Iterations  =  31
                                   Total H  = 1.104305e+02
@@ -11976,26 +11976,26 @@ H2O(g)             0.91   8.113e+00  0.594   2.542e-01   2.910e-01   3.678e-02
    OH-             7.255e-09   7.041e-09    -8.139    -8.152    -0.013    -12.28
    H2O             5.551e+01   9.870e-01     1.744    -0.006     0.000     19.50
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00   -73.270   -73.270     0.000     46.30
+   CH4             0.000e+00   0.000e+00   -81.769   -81.769     0.000     46.30
 C(4)          8.289e-01
    CO2             6.938e-01   6.938e-01    -0.159    -0.159     0.000     43.93
    (CO2)2          6.738e-02   6.739e-02    -1.171    -1.171     0.000     87.87
    HCO3-           3.808e-04   3.698e-04    -3.419    -3.432    -0.013     18.14
    CO3-2           5.323e-11   4.730e-11   -10.274   -10.325    -0.051    -22.13
-H(0)          6.122e-25
-   H2              3.061e-25   3.061e-25   -24.514   -24.514     0.000     28.50
-O(0)          1.902e-15
-   O2              9.509e-16   9.510e-16   -15.022   -15.022     0.000     35.37
+H(0)          4.594e-27
+   H2              2.297e-27   2.297e-27   -26.639   -26.639     0.000     28.50
+O(0)          4.368e-13
+   O2              2.184e-13   2.184e-13   -12.661   -12.661     0.000     35.37
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(423 K, 125 atm)
 
-  CH4(g)          -70.30    -73.27   -2.97  CH4
+  CH4(g)          -78.80    -81.77   -2.97  CH4
   CO2(g)            1.98     -0.16   -2.14  CO2	 Pressure 116.4 atm, phi 0.823
-  H2(g)           -21.49    -24.51   -3.02  H2
+  H2(g)           -23.62    -26.64   -3.02  H2
   H2O(g)            0.68     -0.01   -0.69  H2O	 Pressure   8.1 atm, phi 0.594
-  O2(g)           -11.93    -15.02   -3.09  O2
+  O2(g)            -9.57    -12.66   -3.09  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -12044,7 +12044,7 @@ H2O(g)             0.95   8.979e+00  0.543   2.910e-01   3.310e-01   4.000e-02
 ----------------------------Description of solution----------------------------
 
                                        pH  =   3.403      Charge balance
-                                       pe  =   7.221      Adjusted to redox equilibrium
+                                       pe  =   8.129      Adjusted to redox equilibrium
       Specific Conductance (µS/cm, 150°C)  = 314
                           Density (g/cm³)  =   0.92793
                                Volume (L)  =   1.11563
@@ -12052,11 +12052,11 @@ H2O(g)             0.95   8.979e+00  0.543   2.910e-01   3.310e-01   4.000e-02
                         Activity of water  =   0.985
                  Ionic strength (mol/kgw)  =   4.076e-04
                        Mass of water (kg)  =   9.940e-01
-                 Total alkalinity (eq/kg)  =   1.218e-09
+                 Total alkalinity (eq/kg)  =   1.217e-09
                        Total CO2 (mol/kg)  =   9.415e-01
                          Temperature (°C)  = 150.00
                            Pressure (atm)  = 146.37
-                  Electrical balance (eq)  =  -1.211e-09
+                  Electrical balance (eq)  =  -1.210e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
                                Iterations  =  31
                                   Total H  = 1.103505e+02
@@ -12071,26 +12071,26 @@ H2O(g)             0.95   8.979e+00  0.543   2.910e-01   3.310e-01   4.000e-02
    OH-             6.917e-09   6.707e-09    -8.160    -8.173    -0.013    -12.33
    H2O             5.551e+01   9.854e-01     1.744    -0.006     0.000     19.48
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00   -74.466   -74.466     0.000     46.20
+   CH4             0.000e+00   0.000e+00   -81.729   -81.729     0.000     46.20
 C(4)          9.415e-01
    CO2             7.735e-01   7.736e-01    -0.112    -0.111     0.000     43.79
    (CO2)2          8.376e-02   8.377e-02    -1.077    -1.077     0.000     87.58
    HCO3-           4.076e-04   3.954e-04    -3.390    -3.403    -0.013     18.38
    CO3-2           5.474e-11   4.846e-11   -10.262   -10.315    -0.053    -21.62
-H(0)          2.957e-25
-   H2              1.478e-25   1.478e-25   -24.830   -24.830     0.000     28.49
-O(0)          7.861e-15
-   O2              3.931e-15   3.931e-15   -14.406   -14.405     0.000     35.28
+H(0)          4.520e-27
+   H2              2.260e-27   2.260e-27   -26.646   -26.646     0.000     28.49
+O(0)          4.350e-13
+   O2              2.175e-13   2.175e-13   -12.663   -12.662     0.000     35.28
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(423 K, 146 atm)
 
-  CH4(g)          -71.49    -74.47   -2.98  CH4
+  CH4(g)          -78.75    -81.73   -2.98  CH4
   CO2(g)            2.04     -0.11   -2.15  CO2	 Pressure 137.4 atm, phi 0.799
-  H2(g)           -21.80    -24.83   -3.03  H2
+  H2(g)           -23.61    -26.65   -3.03  H2
   H2O(g)            0.69     -0.01   -0.69  H2O	 Pressure   9.0 atm, phi 0.543
-  O2(g)           -11.30    -14.41   -3.10  O2
+  O2(g)            -9.56    -12.66   -3.10  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -12139,7 +12139,7 @@ H2O(g)             1.00   9.926e+00  0.496   3.310e-01   3.740e-01   4.308e-02
 ----------------------------Description of solution----------------------------
 
                                        pH  =   3.378      Charge balance
-                                       pe  =   7.289      Adjusted to redox equilibrium
+                                       pe  =   8.156      Adjusted to redox equilibrium
       Specific Conductance (µS/cm, 150°C)  = 329
                           Density (g/cm³)  =   0.92950
                                Volume (L)  =   1.11766
@@ -12147,7 +12147,7 @@ H2O(g)             1.00   9.926e+00  0.496   3.310e-01   3.740e-01   4.308e-02
                         Activity of water  =   0.984
                  Ionic strength (mol/kgw)  =   4.313e-04
                        Mass of water (kg)  =   9.933e-01
-                 Total alkalinity (eq/kg)  =   1.217e-09
+                 Total alkalinity (eq/kg)  =   1.216e-09
                        Total CO2 (mol/kg)  =   1.043e+00
                          Temperature (°C)  = 150.00
                            Pressure (atm)  = 168.19
@@ -12166,26 +12166,26 @@ H2O(g)             1.00   9.926e+00  0.496   3.310e-01   3.740e-01   4.308e-02
    OH-             6.670e-09   6.462e-09    -8.176    -8.190    -0.014    -12.37
    H2O             5.551e+01   9.840e-01     1.744    -0.007     0.000     19.45
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00   -74.791   -74.791     0.000     46.09
+   CH4             0.000e+00   0.000e+00   -81.722   -81.722     0.000     46.09
 C(4)          1.043e+00
    CO2             8.436e-01   8.436e-01    -0.074    -0.074     0.000     43.65
    (CO2)2          9.962e-02   9.963e-02    -1.002    -1.002     0.000     87.31
    HCO3-           4.313e-04   4.180e-04    -3.365    -3.379    -0.014     18.60
    CO3-2           5.623e-11   4.962e-11   -10.250   -10.304    -0.054    -21.12
-H(0)          2.370e-25
-   H2              1.185e-25   1.185e-25   -24.926   -24.926     0.000     28.48
-O(0)          1.180e-14
-   O2              5.899e-15   5.900e-15   -14.229   -14.229     0.000     35.18
+H(0)          4.386e-27
+   H2              2.193e-27   2.193e-27   -26.659   -26.659     0.000     28.48
+O(0)          4.456e-13
+   O2              2.228e-13   2.228e-13   -12.652   -12.652     0.000     35.18
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(423 K, 168 atm)
 
-  CH4(g)          -71.80    -74.79   -2.99  CH4
+  CH4(g)          -78.73    -81.72   -2.99  CH4
   CO2(g)            2.09     -0.07   -2.16  CO2	 Pressure 158.3 atm, phi 0.777
-  H2(g)           -21.89    -24.93   -3.04  H2
+  H2(g)           -23.62    -26.66   -3.04  H2
   H2O(g)            0.69     -0.01   -0.70  H2O	 Pressure   9.9 atm, phi 0.496
-  O2(g)           -11.12    -14.23   -3.11  O2
+  O2(g)            -9.54    -12.65   -3.11  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -12234,7 +12234,7 @@ H2O(g)             1.04   1.096e+01  0.454   3.740e-01   4.200e-01   4.597e-02
 ----------------------------Description of solution----------------------------
 
                                        pH  =   3.357      Charge balance
-                                       pe  =   7.298      Adjusted to redox equilibrium
+                                       pe  =   8.177      Adjusted to redox equilibrium
       Specific Conductance (µS/cm, 150°C)  = 343
                           Density (g/cm³)  =   0.93106
                                Volume (L)  =   1.11925
@@ -12242,11 +12242,11 @@ H2O(g)             1.04   1.096e+01  0.454   3.740e-01   4.200e-01   4.597e-02
                         Activity of water  =   0.983
                  Ionic strength (mol/kgw)  =   4.530e-04
                        Mass of water (kg)  =   9.924e-01
-                 Total alkalinity (eq/kg)  =   1.215e-09
+                 Total alkalinity (eq/kg)  =   1.214e-09
                        Total CO2 (mol/kg)  =   1.137e+00
                          Temperature (°C)  = 150.00
                            Pressure (atm)  = 190.35
-                  Electrical balance (eq)  =  -1.206e-09
+                  Electrical balance (eq)  =  -1.205e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
                                Iterations  =  32
                                   Total H  = 1.101724e+02
@@ -12261,26 +12261,26 @@ H2O(g)             1.04   1.096e+01  0.454   3.740e-01   4.200e-01   4.597e-02
    OH-             6.481e-09   6.275e-09    -8.188    -8.202    -0.014    -12.41
    H2O             5.551e+01   9.826e-01     1.744    -0.008     0.000     19.43
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00   -74.675   -74.675     0.000     45.99
+   CH4             0.000e+00   0.000e+00   -81.704   -81.704     0.000     45.99
 C(4)          1.137e+00
    CO2             9.064e-01   9.064e-01    -0.043    -0.043     0.000     43.51
    (CO2)2          1.150e-01   1.150e-01    -0.939    -0.939     0.000     87.03
    HCO3-           4.530e-04   4.387e-04    -3.344    -3.358    -0.014     18.83
    CO3-2           5.774e-11   5.082e-11   -10.239   -10.294    -0.055    -20.63
-H(0)          2.459e-25
-   H2              1.230e-25   1.230e-25   -24.910   -24.910     0.000     28.47
-O(0)          1.057e-14
-   O2              5.283e-15   5.284e-15   -14.277   -14.277     0.000     35.09
+H(0)          4.300e-27
+   H2              2.150e-27   2.150e-27   -26.668   -26.668     0.000     28.47
+O(0)          4.470e-13
+   O2              2.235e-13   2.235e-13   -12.651   -12.651     0.000     35.09
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(423 K, 190 atm)
 
-  CH4(g)          -71.67    -74.67   -3.00  CH4
+  CH4(g)          -78.70    -81.70   -3.00  CH4
   CO2(g)            2.13     -0.04   -2.18  CO2	 Pressure 179.4 atm, phi 0.757
-  H2(g)           -21.86    -24.91   -3.05  H2
+  H2(g)           -23.62    -26.67   -3.05  H2
   H2O(g)            0.70     -0.01   -0.70  H2O	 Pressure  11.0 atm, phi 0.454
-  O2(g)           -11.15    -14.28   -3.12  O2
+  O2(g)            -9.53    -12.65   -3.12  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -12329,7 +12329,7 @@ H2O(g)             1.08   1.211e+01  0.416   4.200e-01   4.686e-01   4.860e-02
 ----------------------------Description of solution----------------------------
 
                                        pH  =   3.339      Charge balance
-                                       pe  =   7.321      Adjusted to redox equilibrium
+                                       pe  =   8.193      Adjusted to redox equilibrium
       Specific Conductance (µS/cm, 150°C)  = 356
                           Density (g/cm³)  =   0.93265
                                Volume (L)  =   1.12046
@@ -12337,7 +12337,7 @@ H2O(g)             1.08   1.211e+01  0.416   4.200e-01   4.686e-01   4.860e-02
                         Activity of water  =   0.981
                  Ionic strength (mol/kgw)  =   4.734e-04
                        Mass of water (kg)  =   9.915e-01
-                 Total alkalinity (eq/kg)  =   1.216e-09
+                 Total alkalinity (eq/kg)  =   1.215e-09
                        Total CO2 (mol/kg)  =   1.225e+00
                          Temperature (°C)  = 150.00
                            Pressure (atm)  = 213.25
@@ -12356,26 +12356,26 @@ H2O(g)             1.08   1.211e+01  0.416   4.200e-01   4.686e-01   4.860e-02
    OH-             6.334e-09   6.128e-09    -8.198    -8.213    -0.014    -12.45
    H2O             5.551e+01   9.814e-01     1.744    -0.008     0.000     19.40
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00   -74.686   -74.686     0.000     45.89
+   CH4             0.000e+00   0.000e+00   -81.662   -81.662     0.000     45.89
 C(4)          1.225e+00
    CO2             9.639e-01   9.640e-01    -0.016    -0.016     0.000     43.37
    (CO2)2          1.301e-01   1.301e-01    -0.886    -0.886     0.000     86.75
    HCO3-           4.734e-04   4.582e-04    -3.325    -3.339    -0.014     19.06
    CO3-2           5.931e-11   5.207e-11   -10.227   -10.283    -0.056    -20.12
-H(0)          2.376e-25
-   H2              1.188e-25   1.188e-25   -24.925   -24.925     0.000     28.46
-O(0)          1.091e-14
-   O2              5.454e-15   5.454e-15   -14.263   -14.263     0.000     35.00
+H(0)          4.285e-27
+   H2              2.142e-27   2.143e-27   -26.669   -26.669     0.000     28.46
+O(0)          4.337e-13
+   O2              2.169e-13   2.169e-13   -12.664   -12.664     0.000     35.00
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(423 K, 213 atm)
 
-  CH4(g)          -71.67    -74.69   -3.02  CH4
+  CH4(g)          -78.65    -81.66   -3.02  CH4
   CO2(g)            2.17     -0.02   -2.19  CO2	 Pressure 201.1 atm, phi 0.738
-  H2(g)           -21.87    -24.93   -3.05  H2
+  H2(g)           -23.61    -26.67   -3.05  H2
   H2O(g)            0.70     -0.01   -0.71  H2O	 Pressure  12.1 atm, phi 0.416
-  O2(g)           -11.13    -14.26   -3.13  O2
+  O2(g)            -9.53    -12.66   -3.13  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -12424,7 +12424,7 @@ H2O(g)             1.13   1.337e+01  0.381   4.686e-01   5.195e-01   5.091e-02
 ----------------------------Description of solution----------------------------
 
                                        pH  =   3.321      Charge balance
-                                       pe  =   7.422      Adjusted to redox equilibrium
+                                       pe  =   8.212      Adjusted to redox equilibrium
       Specific Conductance (µS/cm, 150°C)  = 368
                           Density (g/cm³)  =   0.93428
                                Volume (L)  =   1.12137
@@ -12436,7 +12436,7 @@ H2O(g)             1.13   1.337e+01  0.381   4.686e-01   5.195e-01   5.091e-02
                        Total CO2 (mol/kg)  =   1.308e+00
                          Temperature (°C)  = 150.00
                            Pressure (atm)  = 237.29
-                  Electrical balance (eq)  =  -1.205e-09
+                  Electrical balance (eq)  =  -1.204e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
                                Iterations  =  39
                                   Total H  = 1.099734e+02
@@ -12451,26 +12451,26 @@ H2O(g)             1.13   1.337e+01  0.381   4.686e-01   5.195e-01   5.091e-02
    OH-             6.217e-09   6.011e-09    -8.206    -8.221    -0.015    -12.50
    H2O             5.551e+01   9.802e-01     1.744    -0.009     0.000     19.38
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00   -75.344   -75.344     0.000     45.78
+   CH4             0.000e+00   0.000e+00   -81.666   -81.666     0.000     45.78
 C(4)          1.308e+00
    CO2             1.018e+00   1.018e+00     0.008     0.008     0.000     43.23
    (CO2)2          1.450e-01   1.450e-01    -0.839    -0.839     0.000     86.46
    HCO3-           4.931e-04   4.771e-04    -3.307    -3.321    -0.014     19.30
    CO3-2           6.096e-11   5.340e-11   -10.215   -10.272    -0.057    -19.61
-H(0)          1.584e-25
-   H2              7.922e-26   7.923e-26   -25.101   -25.101     0.000     28.45
-O(0)          2.359e-14
-   O2              1.180e-14   1.180e-14   -13.928   -13.928     0.000     34.90
+H(0)          4.162e-27
+   H2              2.081e-27   2.081e-27   -26.682   -26.682     0.000     28.45
+O(0)          4.421e-13
+   O2              2.211e-13   2.211e-13   -12.655   -12.655     0.000     34.90
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(423 K, 237 atm)
 
-  CH4(g)          -72.31    -75.34   -3.03  CH4
+  CH4(g)          -78.64    -81.67   -3.03  CH4
   CO2(g)            2.21      0.01   -2.20  CO2	 Pressure 223.9 atm, phi 0.721
-  H2(g)           -22.04    -25.10   -3.06  H2
+  H2(g)           -23.62    -26.68   -3.06  H2
   H2O(g)            0.71     -0.01   -0.72  H2O	 Pressure  13.4 atm, phi 0.381
-  O2(g)           -10.79    -13.93   -3.14  O2
+  O2(g)            -9.51    -12.66   -3.14  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -12519,7 +12519,7 @@ H2O(g)             1.17   1.476e+01  0.350   5.195e-01   5.723e-01   5.282e-02
 ----------------------------Description of solution----------------------------
 
                                        pH  =   3.304      Charge balance
-                                       pe  =   7.469      Adjusted to redox equilibrium
+                                       pe  =   8.232      Adjusted to redox equilibrium
       Specific Conductance (µS/cm, 150°C)  = 380
                           Density (g/cm³)  =   0.93600
                                Volume (L)  =   1.12201
@@ -12527,11 +12527,11 @@ H2O(g)             1.17   1.476e+01  0.350   5.195e-01   5.723e-01   5.282e-02
                         Activity of water  =   0.979
                  Ionic strength (mol/kgw)  =   5.127e-04
                        Mass of water (kg)  =   9.897e-01
-                 Total alkalinity (eq/kg)  =   1.217e-09
+                 Total alkalinity (eq/kg)  =   1.216e-09
                        Total CO2 (mol/kg)  =   1.389e+00
                          Temperature (°C)  = 150.00
                            Pressure (atm)  = 262.95
-                  Electrical balance (eq)  =  -1.205e-09
+                  Electrical balance (eq)  =  -1.204e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
                                Iterations  =  43
                                   Total H  = 1.098677e+02
@@ -12546,26 +12546,26 @@ H2O(g)             1.17   1.476e+01  0.350   5.195e-01   5.723e-01   5.282e-02
    OH-             6.123e-09   5.917e-09    -8.213    -8.228    -0.015    -12.55
    H2O             5.551e+01   9.791e-01     1.744    -0.009     0.000     19.35
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00   -75.579   -75.579     0.000     45.67
+   CH4             0.000e+00   0.000e+00   -81.678   -81.678     0.000     45.67
 C(4)          1.389e+00
    CO2             1.069e+00   1.069e+00     0.029     0.029     0.000     43.08
    (CO2)2          1.599e-01   1.599e-01    -0.796    -0.796     0.000     86.15
    HCO3-           5.127e-04   4.957e-04    -3.290    -3.305    -0.015     19.54
    CO3-2           6.273e-11   5.484e-11   -10.202   -10.261    -0.058    -19.07
-H(0)          1.348e-25
-   H2              6.741e-26   6.741e-26   -25.171   -25.171     0.000     28.44
-O(0)          3.128e-14
-   O2              1.564e-14   1.564e-14   -13.806   -13.806     0.000     34.80
+H(0)          4.026e-27
+   H2              2.013e-27   2.013e-27   -26.696   -26.696     0.000     28.44
+O(0)          4.537e-13
+   O2              2.268e-13   2.269e-13   -12.644   -12.644     0.000     34.80
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(423 K, 263 atm)
 
-  CH4(g)          -72.53    -75.58   -3.04  CH4
+  CH4(g)          -78.63    -81.68   -3.04  CH4
   CO2(g)            2.24      0.03   -2.21  CO2	 Pressure 248.2 atm, phi 0.704
-  H2(g)           -22.10    -25.17   -3.07  H2
+  H2(g)           -23.62    -26.70   -3.07  H2
   H2O(g)            0.71     -0.01   -0.72  H2O	 Pressure  14.8 atm, phi 0.350
-  O2(g)           -10.65    -13.81   -3.15  O2
+  O2(g)            -9.49    -12.64   -3.15  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -12614,7 +12614,7 @@ H2O(g)             1.21   1.630e+01  0.321   5.723e-01   6.266e-01   5.427e-02
 ----------------------------Description of solution----------------------------
 
                                        pH  =   3.288      Charge balance
-                                       pe  =   7.460      Adjusted to redox equilibrium
+                                       pe  =   8.246      Adjusted to redox equilibrium
       Specific Conductance (µS/cm, 150°C)  = 392
                           Density (g/cm³)  =   0.93782
                                Volume (L)  =   1.12243
@@ -12622,7 +12622,7 @@ H2O(g)             1.21   1.630e+01  0.321   5.723e-01   6.266e-01   5.427e-02
                         Activity of water  =   0.978
                  Ionic strength (mol/kgw)  =   5.324e-04
                        Mass of water (kg)  =   9.887e-01
-                 Total alkalinity (eq/kg)  =   1.218e-09
+                 Total alkalinity (eq/kg)  =   1.217e-09
                        Total CO2 (mol/kg)  =   1.469e+00
                          Temperature (°C)  = 150.00
                            Pressure (atm)  = 290.70
@@ -12641,26 +12641,26 @@ H2O(g)             1.21   1.630e+01  0.321   5.723e-01   6.266e-01   5.427e-02
    OH-             6.048e-09   5.842e-09    -8.218    -8.233    -0.015    -12.60
    H2O             5.551e+01   9.780e-01     1.744    -0.010     0.000     19.32
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00   -75.370   -75.370     0.000     45.55
+   CH4             0.000e+00   0.000e+00   -81.654   -81.654     0.000     45.55
 C(4)          1.469e+00
    CO2             1.118e+00   1.118e+00     0.049     0.049     0.000     42.92
    (CO2)2          1.751e-01   1.751e-01    -0.757    -0.757     0.000     85.83
    HCO3-           5.324e-04   5.146e-04    -3.274    -3.289    -0.015     19.80
    CO3-2           6.467e-11   5.641e-11   -10.189   -10.249    -0.059    -18.50
-H(0)          1.481e-25
-   H2              7.404e-26   7.405e-26   -25.131   -25.130     0.000     28.43
-O(0)          2.481e-14
-   O2              1.241e-14   1.241e-14   -13.906   -13.906     0.000     34.70
+H(0)          3.976e-27
+   H2              1.988e-27   1.988e-27   -26.702   -26.702     0.000     28.43
+O(0)          4.450e-13
+   O2              2.225e-13   2.226e-13   -12.653   -12.653     0.000     34.70
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(423 K, 291 atm)
 
-  CH4(g)          -72.31    -75.37   -3.06  CH4
+  CH4(g)          -78.59    -81.65   -3.06  CH4
   CO2(g)            2.28      0.05   -2.23  CO2	 Pressure 274.4 atm, phi 0.689
-  H2(g)           -22.05    -25.13   -3.08  H2
+  H2(g)           -23.62    -26.70   -3.08  H2
   H2O(g)            0.72     -0.01   -0.73  H2O	 Pressure  16.3 atm, phi 0.321
-  O2(g)           -10.74    -13.91   -3.17  O2
+  O2(g)            -9.49    -12.65   -3.17  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -12709,7 +12709,7 @@ H2O(g)             1.26   1.802e+01  0.295   6.266e-01   6.818e-01   5.518e-02
 ----------------------------Description of solution----------------------------
 
                                        pH  =   3.272      Charge balance
-                                       pe  =   7.400      Adjusted to redox equilibrium
+                                       pe  =   8.260      Adjusted to redox equilibrium
       Specific Conductance (µS/cm, 150°C)  = 405
                           Density (g/cm³)  =   0.93978
                                Volume (L)  =   1.12265
@@ -12717,7 +12717,7 @@ H2O(g)             1.26   1.802e+01  0.295   6.266e-01   6.818e-01   5.518e-02
                         Activity of water  =   0.977
                  Ionic strength (mol/kgw)  =   5.529e-04
                        Mass of water (kg)  =   9.877e-01
-                 Total alkalinity (eq/kg)  =   1.219e-09
+                 Total alkalinity (eq/kg)  =   1.218e-09
                        Total CO2 (mol/kg)  =   1.549e+00
                          Temperature (°C)  = 150.00
                            Pressure (atm)  = 321.10
@@ -12736,26 +12736,26 @@ H2O(g)             1.26   1.802e+01  0.295   6.266e-01   6.818e-01   5.518e-02
    OH-             5.991e-09   5.783e-09    -8.223    -8.238    -0.015    -12.66
    H2O             5.551e+01   9.769e-01     1.744    -0.010     0.000     19.28
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00   -74.754   -74.754     0.000     45.43
+   CH4             0.000e+00   0.000e+00   -81.634   -81.634     0.000     45.43
 C(4)          1.549e+00
    CO2             1.167e+00   1.167e+00     0.067     0.067     0.000     42.75
    (CO2)2          1.907e-01   1.907e-01    -0.720    -0.720     0.000     85.49
    HCO3-           5.528e-04   5.340e-04    -3.257    -3.272    -0.015     20.08
    CO3-2           6.681e-11   5.815e-11   -10.175   -10.235    -0.060    -17.89
-H(0)          2.054e-25
-   H2              1.027e-25   1.027e-25   -24.988   -24.988     0.000     28.42
-O(0)          1.229e-14
-   O2              6.145e-15   6.145e-15   -14.211   -14.211     0.000     34.58
+H(0)          3.916e-27
+   H2              1.958e-27   1.958e-27   -26.708   -26.708     0.000     28.42
+O(0)          4.373e-13
+   O2              2.186e-13   2.187e-13   -12.660   -12.660     0.000     34.58
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(423 K, 321 atm)
 
-  CH4(g)          -71.68    -74.75   -3.08  CH4
+  CH4(g)          -78.56    -81.63   -3.08  CH4
   CO2(g)            2.31      0.07   -2.24  CO2	 Pressure 303.1 atm, phi 0.675
-  H2(g)           -21.90    -24.99   -3.09  H2
+  H2(g)           -23.62    -26.71   -3.09  H2
   H2O(g)            0.73     -0.01   -0.74  H2O	 Pressure  18.0 atm, phi 0.295
-  O2(g)           -11.03    -14.21   -3.18  O2
+  O2(g)            -9.48    -12.66   -3.18  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -12804,7 +12804,7 @@ H2O(g)             1.30   1.992e+01  0.272   6.818e-01   7.373e-01   5.548e-02
 ----------------------------Description of solution----------------------------
 
                                        pH  =   3.256      Charge balance
-                                       pe  =   7.402      Adjusted to redox equilibrium
+                                       pe  =   8.278      Adjusted to redox equilibrium
       Specific Conductance (µS/cm, 150°C)  = 417
                           Density (g/cm³)  =   0.94192
                                Volume (L)  =   1.12269
@@ -12816,7 +12816,7 @@ H2O(g)             1.30   1.992e+01  0.272   6.818e-01   7.373e-01   5.548e-02
                        Total CO2 (mol/kg)  =   1.630e+00
                          Temperature (°C)  = 150.00
                            Pressure (atm)  = 354.75
-                  Electrical balance (eq)  =  -1.204e-09
+                  Electrical balance (eq)  =  -1.203e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
                                Iterations  =  55
                                   Total H  = 1.095379e+02
@@ -12831,26 +12831,26 @@ H2O(g)             1.30   1.992e+01  0.272   6.818e-01   7.373e-01   5.548e-02
    OH-             5.950e-09   5.741e-09    -8.225    -8.241    -0.016    -12.72
    H2O             5.551e+01   9.758e-01     1.744    -0.011     0.000     19.25
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00   -74.637   -74.637     0.000     45.29
+   CH4             0.000e+00   0.000e+00   -81.649   -81.649     0.000     45.29
 C(4)          1.630e+00
    CO2             1.215e+00   1.216e+00     0.085     0.085     0.000     42.56
    (CO2)2          2.068e-01   2.068e-01    -0.684    -0.684     0.000     85.12
    HCO3-           5.742e-04   5.543e-04    -3.241    -3.256    -0.015     20.39
    CO3-2           6.921e-11   6.011e-11   -10.160   -10.221    -0.061    -17.24
-H(0)          2.137e-25
-   H2              1.068e-25   1.069e-25   -24.971   -24.971     0.000     28.41
-O(0)          1.077e-14
-   O2              5.387e-15   5.387e-15   -14.269   -14.269     0.000     34.46
+H(0)          3.774e-27
+   H2              1.887e-27   1.887e-27   -26.724   -26.724     0.000     28.41
+O(0)          4.468e-13
+   O2              2.234e-13   2.234e-13   -12.651   -12.651     0.000     34.46
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(423 K, 355 atm)
 
-  CH4(g)          -71.54    -74.64   -3.09  CH4
+  CH4(g)          -78.55    -81.65   -3.09  CH4
   CO2(g)            2.35      0.08   -2.26  CO2	 Pressure 334.8 atm, phi 0.662
-  H2(g)           -21.87    -24.97   -3.10  H2
+  H2(g)           -23.62    -26.72   -3.10  H2
   H2O(g)            0.73     -0.01   -0.74  H2O	 Pressure  19.9 atm, phi 0.272
-  O2(g)           -11.08    -14.27   -3.19  O2
+  O2(g)            -9.46    -12.65   -3.19  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -12899,7 +12899,7 @@ H2O(g)             1.34   2.204e+01  0.250   7.373e-01   7.924e-01   5.509e-02
 ----------------------------Description of solution----------------------------
 
                                        pH  =   3.239      Charge balance
-                                       pe  =   7.377      Adjusted to redox equilibrium
+                                       pe  =   8.295      Adjusted to redox equilibrium
       Specific Conductance (µS/cm, 150°C)  = 431
                           Density (g/cm³)  =   0.94427
                                Volume (L)  =   1.12256
@@ -12911,7 +12911,7 @@ H2O(g)             1.34   2.204e+01  0.250   7.373e-01   7.924e-01   5.509e-02
                        Total CO2 (mol/kg)  =   1.712e+00
                          Temperature (°C)  = 150.00
                            Pressure (atm)  = 392.31
-                  Electrical balance (eq)  =  -1.204e-09
+                  Electrical balance (eq)  =  -1.203e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
                                Iterations  =  61
                                   Total H  = 1.094277e+02
@@ -12926,26 +12926,26 @@ H2O(g)             1.34   2.204e+01  0.250   7.373e-01   7.924e-01   5.509e-02
    OH-             5.927e-09   5.716e-09    -8.227    -8.243    -0.016    -12.79
    H2O             5.551e+01   9.747e-01     1.744    -0.011     0.000     19.21
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00   -74.309   -74.309     0.000     45.15
+   CH4             0.000e+00   0.000e+00   -81.655   -81.655     0.000     45.15
 C(4)          1.712e+00
    CO2             1.264e+00   1.264e+00     0.102     0.102     0.000     42.36
    (CO2)2          2.237e-01   2.237e-01    -0.650    -0.650     0.000     84.72
    HCO3-           5.969e-04   5.760e-04    -3.224    -3.240    -0.016     20.71
    CO3-2           7.193e-11   6.234e-11   -10.143   -10.205    -0.062    -16.53
-H(0)          2.505e-25
-   H2              1.252e-25   1.253e-25   -24.902   -24.902     0.000     28.39
-O(0)          7.396e-15
-   O2              3.698e-15   3.698e-15   -14.432   -14.432     0.000     34.32
+H(0)          3.651e-27
+   H2              1.825e-27   1.826e-27   -26.739   -26.739     0.000     28.39
+O(0)          4.502e-13
+   O2              2.251e-13   2.251e-13   -12.648   -12.648     0.000     34.32
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(423 K, 392 atm)
 
-  CH4(g)          -71.19    -74.31   -3.12  CH4
+  CH4(g)          -78.54    -81.65   -3.12  CH4
   CO2(g)            2.38      0.10   -2.28  CO2	 Pressure 370.3 atm, phi 0.650
-  H2(g)           -21.78    -24.90   -3.12  H2
+  H2(g)           -23.62    -26.74   -3.12  H2
   H2O(g)            0.74     -0.01   -0.75  H2O	 Pressure  22.0 atm, phi 0.250
-  O2(g)           -11.22    -14.43   -3.21  O2
+  O2(g)            -9.44    -12.65   -3.21  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -12994,7 +12994,7 @@ H2O(g)             1.39   2.439e+01  0.231   7.924e-01   8.463e-01   5.394e-02
 ----------------------------Description of solution----------------------------
 
                                        pH  =   3.222      Charge balance
-                                       pe  =   7.495      Adjusted to redox equilibrium
+                                       pe  =   8.314      Adjusted to redox equilibrium
       Specific Conductance (µS/cm, 150°C)  = 445
                           Density (g/cm³)  =   0.94686
                                Volume (L)  =   1.12226
@@ -13002,11 +13002,11 @@ H2O(g)             1.39   2.439e+01  0.231   7.924e-01   8.463e-01   5.394e-02
                         Activity of water  =   0.974
                  Ionic strength (mol/kgw)  =   6.213e-04
                        Mass of water (kg)  =   9.847e-01
-                 Total alkalinity (eq/kg)  =   1.223e-09
+                 Total alkalinity (eq/kg)  =   1.222e-09
                        Total CO2 (mol/kg)  =   1.797e+00
                          Temperature (°C)  = 150.00
                            Pressure (atm)  = 434.51
-                  Electrical balance (eq)  =  -1.204e-09
+                  Electrical balance (eq)  =  -1.203e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
                                Iterations  =  83
                                   Total H  = 1.093198e+02
@@ -13021,26 +13021,26 @@ H2O(g)             1.39   2.439e+01  0.231   7.924e-01   8.463e-01   5.394e-02
    OH-             5.923e-09   5.708e-09    -8.227    -8.244    -0.016    -12.87
    H2O             5.551e+01   9.735e-01     1.744    -0.012     0.000     19.17
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00   -75.118   -75.118     0.000     44.99
+   CH4             0.000e+00   0.000e+00   -81.671   -81.671     0.000     44.99
 C(4)          1.797e+00
    CO2             1.313e+00   1.313e+00     0.118     0.118     0.000     42.14
    (CO2)2          2.414e-01   2.415e-01    -0.617    -0.617     0.000     84.28
    HCO3-           6.213e-04   5.991e-04    -3.207    -3.222    -0.016     21.07
    CO3-2           7.503e-11   6.488e-11   -10.125   -10.188    -0.063    -15.75
-H(0)          1.523e-25
-   H2              7.614e-26   7.616e-26   -25.118   -25.118     0.000     28.38
-O(0)          1.875e-14
-   O2              9.373e-15   9.374e-15   -14.028   -14.028     0.000     34.18
+H(0)          3.502e-27
+   H2              1.751e-27   1.751e-27   -26.757   -26.757     0.000     28.38
+O(0)          4.583e-13
+   O2              2.292e-13   2.292e-13   -12.640   -12.640     0.000     34.18
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(423 K, 435 atm)
 
-  CH4(g)          -71.98    -75.12   -3.14  CH4
+  CH4(g)          -78.53    -81.67   -3.14  CH4
   CO2(g)            2.42      0.12   -2.30  CO2	 Pressure 410.1 atm, phi 0.640
-  H2(g)           -21.99    -25.12   -3.13  H2
+  H2(g)           -23.62    -26.76   -3.13  H2
   H2O(g)            0.75     -0.01   -0.76  H2O	 Pressure  24.4 atm, phi 0.231
-  O2(g)           -10.80    -14.03   -3.22  O2
+  O2(g)            -9.41    -12.64   -3.22  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -13089,7 +13089,7 @@ H2O(g)             1.43   2.700e+01  0.214   8.463e-01   8.983e-01   5.197e-02
 ----------------------------Description of solution----------------------------
 
                                        pH  =   3.204      Charge balance
-                                       pe  =   7.495      Adjusted to redox equilibrium
+                                       pe  =   8.328      Adjusted to redox equilibrium
       Specific Conductance (µS/cm, 150°C)  = 461
                           Density (g/cm³)  =   0.94973
                                Volume (L)  =   1.12180
@@ -13097,11 +13097,11 @@ H2O(g)             1.43   2.700e+01  0.214   8.463e-01   8.983e-01   5.197e-02
                         Activity of water  =   0.972
                  Ionic strength (mol/kgw)  =   6.477e-04
                        Mass of water (kg)  =   9.838e-01
-                 Total alkalinity (eq/kg)  =   1.224e-09
+                 Total alkalinity (eq/kg)  =   1.223e-09
                        Total CO2 (mol/kg)  =   1.884e+00
                          Temperature (°C)  = 150.00
                            Pressure (atm)  = 482.20
-                  Electrical balance (eq)  =  -1.204e-09
+                  Electrical balance (eq)  =  -1.203e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
                                Iterations  =  89
                                   Total H  = 1.092159e+02
@@ -13116,26 +13116,26 @@ H2O(g)             1.43   2.700e+01  0.214   8.463e-01   8.983e-01   5.197e-02
    OH-             5.940e-09   5.721e-09    -8.226    -8.243    -0.016    -12.96
    H2O             5.551e+01   9.724e-01     1.744    -0.012     0.000     19.12
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00   -74.984   -74.984     0.000     44.82
+   CH4             0.000e+00   0.000e+00   -81.648   -81.648     0.000     44.82
 C(4)          1.884e+00
    CO2             1.363e+00   1.363e+00     0.135     0.135     0.000     41.90
    (CO2)2          2.602e-01   2.602e-01    -0.585    -0.585     0.000     83.81
    HCO3-           6.477e-04   6.243e-04    -3.189    -3.205    -0.016     21.46
    CO3-2           7.860e-11   6.782e-11   -10.105   -10.169    -0.064    -14.91
-H(0)          1.589e-25
-   H2              7.944e-26   7.945e-26   -25.100   -25.100     0.000     28.36
-O(0)          1.600e-14
-   O2              8.002e-15   8.004e-15   -14.097   -14.097     0.000     34.02
+H(0)          3.429e-27
+   H2              1.715e-27   1.715e-27   -26.766   -26.766     0.000     28.36
+O(0)          4.443e-13
+   O2              2.222e-13   2.222e-13   -12.653   -12.653     0.000     34.02
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(423 K, 482 atm)
 
-  CH4(g)          -71.82    -74.98   -3.16  CH4
+  CH4(g)          -78.48    -81.65   -3.16  CH4
   CO2(g)            2.46      0.13   -2.32  CO2	 Pressure 455.2 atm, phi 0.633
-  H2(g)           -21.95    -25.10   -3.15  H2
+  H2(g)           -23.62    -26.77   -3.15  H2
   H2O(g)            0.76     -0.01   -0.77  H2O	 Pressure  27.0 atm, phi 0.214
-  O2(g)           -10.85    -14.10   -3.24  O2
+  O2(g)            -9.41    -12.65   -3.24  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -13184,7 +13184,7 @@ H2O(g)             1.48   2.988e+01  0.199   8.983e-01   9.474e-01   4.911e-02
 ----------------------------Description of solution----------------------------
 
                                        pH  =   3.185      Charge balance
-                                       pe  =   7.542      Adjusted to redox equilibrium
+                                       pe  =   8.349      Adjusted to redox equilibrium
       Specific Conductance (µS/cm, 150°C)  = 478
                           Density (g/cm³)  =   0.95293
                                Volume (L)  =   1.12117
@@ -13192,11 +13192,11 @@ H2O(g)             1.48   2.988e+01  0.199   8.983e-01   9.474e-01   4.911e-02
                         Activity of water  =   0.971
                  Ionic strength (mol/kgw)  =   6.766e-04
                        Mass of water (kg)  =   9.829e-01
-                 Total alkalinity (eq/kg)  =   1.225e-09
+                 Total alkalinity (eq/kg)  =   1.224e-09
                        Total CO2 (mol/kg)  =   1.975e+00
                          Temperature (°C)  = 150.00
                            Pressure (atm)  = 536.30
-                  Electrical balance (eq)  =  -1.204e-09
+                  Electrical balance (eq)  =  -1.203e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
                                Iterations  =  96
                                   Total H  = 1.091177e+02
@@ -13211,26 +13211,26 @@ H2O(g)             1.48   2.988e+01  0.199   8.983e-01   9.474e-01   4.911e-02
    OH-             5.982e-09   5.758e-09    -8.223    -8.240    -0.017    -13.06
    H2O             5.551e+01   9.712e-01     1.744    -0.013     0.000     19.07
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00   -75.224   -75.224     0.000     44.63
+   CH4             0.000e+00   0.000e+00   -81.681   -81.681     0.000     44.63
 C(4)          1.975e+00
    CO2             1.415e+00   1.415e+00     0.151     0.151     0.000     41.65
    (CO2)2          2.801e-01   2.802e-01    -0.553    -0.553     0.000     83.29
    HCO3-           6.766e-04   6.517e-04    -3.170    -3.186    -0.016     21.88
    CO3-2           8.275e-11   7.122e-11   -10.082   -10.147    -0.065    -13.99
-H(0)          1.332e-25
-   H2              6.660e-26   6.661e-26   -25.176   -25.176     0.000     28.34
-O(0)          2.096e-14
-   O2              1.048e-14   1.048e-14   -13.980   -13.980     0.000     33.84
+H(0)          3.239e-27
+   H2              1.620e-27   1.620e-27   -26.791   -26.791     0.000     28.34
+O(0)          4.584e-13
+   O2              2.292e-13   2.292e-13   -12.640   -12.640     0.000     33.84
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(423 K, 536 atm)
 
-  CH4(g)          -72.03    -75.22   -3.19  CH4
+  CH4(g)          -78.49    -81.68   -3.19  CH4
   CO2(g)            2.50      0.15   -2.35  CO2	 Pressure 506.4 atm, phi 0.627
-  H2(g)           -22.01    -25.18   -3.17  H2
+  H2(g)           -23.62    -26.79   -3.17  H2
   H2O(g)            0.77     -0.01   -0.79  H2O	 Pressure  29.9 atm, phi 0.199
-  O2(g)           -10.71    -13.98   -3.27  O2
+  O2(g)            -9.37    -12.64   -3.27  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -13279,7 +13279,7 @@ H2O(g)             1.52   3.305e+01  0.185   9.474e-01   9.927e-01   4.531e-02
 ----------------------------Description of solution----------------------------
 
                                        pH  =   3.166      Charge balance
-                                       pe  =   8.088      Adjusted to redox equilibrium
+                                       pe  =   8.720      Adjusted to redox equilibrium
       Specific Conductance (µS/cm, 150°C)  = 496
                           Density (g/cm³)  =   0.95649
                                Volume (L)  =   1.12036
@@ -13287,13 +13287,13 @@ H2O(g)             1.52   3.305e+01  0.185   9.474e-01   9.927e-01   4.531e-02
                         Activity of water  =   0.970
                  Ionic strength (mol/kgw)  =   7.082e-04
                        Mass of water (kg)  =   9.821e-01
-                 Total alkalinity (eq/kg)  =   1.226e-09
+                 Total alkalinity (eq/kg)  =   1.225e-09
                        Total CO2 (mol/kg)  =   2.071e+00
                          Temperature (°C)  = 150.00
                            Pressure (atm)  = 597.87
-                  Electrical balance (eq)  =  -1.204e-09
+                  Electrical balance (eq)  =  -1.203e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  38 (139 overall)
+                               Iterations  =  40 (141 overall)
                                   Total H  = 1.090271e+02
                                   Total O  = 5.858049e+01
 
@@ -13306,26 +13306,26 @@ H2O(g)             1.52   3.305e+01  0.185   9.474e-01   9.927e-01   4.531e-02
    OH-             6.054e-09   5.824e-09    -8.218    -8.235    -0.017    -13.17
    H2O             5.551e+01   9.699e-01     1.744    -0.013     0.000     19.01
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00   -79.450   -79.450     0.000     44.42
+   CH4             0.000e+00   0.000e+00   -84.502   -84.502     0.000     44.42
 C(4)          2.071e+00
    CO2             1.467e+00   1.467e+00     0.166     0.167     0.000     41.36
    (CO2)2          3.013e-01   3.014e-01    -0.521    -0.521     0.000     82.73
    HCO3-           7.082e-04   6.817e-04    -3.150    -3.166    -0.017     22.34
    CO3-2           8.758e-11   7.519e-11   -10.058   -10.124    -0.066    -12.98
-H(0)          1.122e-26
-   H2              5.610e-27   5.611e-27   -26.251   -26.251     0.000     28.32
-O(0)          2.691e-12
-   O2              1.345e-12   1.346e-12   -11.871   -11.871     0.000     33.65
+H(0)          6.125e-28
+   H2              3.062e-28   3.063e-28   -27.514   -27.514     0.000     28.32
+O(0)          1.168e-11
+   O2              5.839e-12   5.840e-12   -11.234   -11.234     0.000     33.65
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(423 K, 598 atm)
 
-  CH4(g)          -76.22    -79.45   -3.23  CH4
+  CH4(g)          -81.28    -84.50   -3.23  CH4
   CO2(g)            2.55      0.17   -2.38  CO2	 Pressure 564.8 atm, phi 0.625
-  H2(g)           -23.06    -26.25   -3.19  H2
+  H2(g)           -24.32    -27.51   -3.19  H2
   H2O(g)            0.79     -0.01   -0.80  H2O	 Pressure  33.0 atm, phi 0.185
-  O2(g)            -8.58    -11.87   -3.29  O2
+  O2(g)            -7.94    -11.23   -3.29  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -13374,7 +13374,7 @@ H2O(g)             1.56   3.652e+01  0.174   9.927e-01   1.033e+00   4.054e-02
 ----------------------------Description of solution----------------------------
 
                                        pH  =   3.145      Charge balance
-                                       pe  =   8.426      Adjusted to redox equilibrium
+                                       pe  =   8.740      Adjusted to redox equilibrium
       Specific Conductance (µS/cm, 150°C)  = 516
                           Density (g/cm³)  =   0.96046
                                Volume (L)  =   1.11937
@@ -13382,13 +13382,13 @@ H2O(g)             1.56   3.652e+01  0.174   9.927e-01   1.033e+00   4.054e-02
                         Activity of water  =   0.969
                  Ionic strength (mol/kgw)  =   7.432e-04
                        Mass of water (kg)  =   9.814e-01
-                 Total alkalinity (eq/kg)  =   1.226e-09
+                 Total alkalinity (eq/kg)  =   1.224e-09
                        Total CO2 (mol/kg)  =   2.170e+00
                          Temperature (°C)  = 150.00
                            Pressure (atm)  = 668.12
-                  Electrical balance (eq)  =  -1.203e-09
+                  Electrical balance (eq)  =  -1.201e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  36 (137 overall)
+                               Iterations  =  31 (132 overall)
                                   Total H  = 1.089460e+02
                                   Total O  = 5.873211e+01
 
@@ -13401,26 +13401,26 @@ H2O(g)             1.56   3.652e+01  0.174   9.927e-01   1.033e+00   4.054e-02
    OH-             6.164e-09   5.926e-09    -8.210    -8.227    -0.017    -13.29
    H2O             5.551e+01   9.686e-01     1.744    -0.014     0.000     18.94
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00   -82.004   -82.004     0.000     44.20
+   CH4             0.000e+00   0.000e+00   -84.515   -84.515     0.000     44.20
 C(4)          2.170e+00
    CO2             1.521e+00   1.521e+00     0.182     0.182     0.000     41.06
    (CO2)2          3.240e-01   3.240e-01    -0.489    -0.489     0.000     82.11
    HCO3-           7.432e-04   7.149e-04    -3.129    -3.146    -0.017     22.84
    CO3-2           9.326e-11   7.984e-11   -10.030   -10.098    -0.067    -11.89
-H(0)          2.464e-27
-   H2              1.232e-27   1.232e-27   -26.909   -26.909     0.000     28.30
-O(0)          5.019e-11
-   O2              2.509e-11   2.510e-11   -10.600   -10.600     0.000     33.44
+H(0)          5.807e-28
+   H2              2.903e-28   2.904e-28   -27.537   -27.537     0.000     28.30
+O(0)          1.168e-11
+   O2              5.842e-12   5.843e-12   -11.233   -11.233     0.000     33.44
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(423 K, 668 atm)
 
-  CH4(g)          -78.74    -82.00   -3.26  CH4
+  CH4(g)          -81.25    -84.51   -3.26  CH4
   CO2(g)            2.60      0.18   -2.42  CO2	 Pressure 631.6 atm, phi 0.626
-  H2(g)           -23.69    -26.91   -3.22  H2
+  H2(g)           -24.32    -27.54   -3.22  H2
   H2O(g)            0.80     -0.01   -0.82  H2O	 Pressure  36.5 atm, phi 0.174
-  O2(g)            -7.28    -10.60   -3.32  O2
+  O2(g)            -7.91    -11.23   -3.32  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -13469,7 +13469,7 @@ H2O(g)             1.61   4.029e+01  0.164   1.033e+00   1.068e+00   3.480e-02
 ----------------------------Description of solution----------------------------
 
                                        pH  =   3.123      Charge balance
-                                       pe  =   8.447      Adjusted to redox equilibrium
+                                       pe  =   8.761      Adjusted to redox equilibrium
       Specific Conductance (µS/cm, 150°C)  = 538
                           Density (g/cm³)  =   0.96488
                                Volume (L)  =   1.11819
@@ -13477,13 +13477,13 @@ H2O(g)             1.61   4.029e+01  0.164   1.033e+00   1.068e+00   3.480e-02
                         Activity of water  =   0.967
                  Ionic strength (mol/kgw)  =   7.819e-04
                        Mass of water (kg)  =   9.807e-01
-                 Total alkalinity (eq/kg)  =   1.234e-09
+                 Total alkalinity (eq/kg)  =   1.225e-09
                        Total CO2 (mol/kg)  =   2.274e+00
                          Temperature (°C)  = 150.00
                            Pressure (atm)  = 748.42
-                  Electrical balance (eq)  =  -1.210e-09
+                  Electrical balance (eq)  =  -1.201e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  30 (131 overall)
+                               Iterations  =  35 (136 overall)
                                   Total H  = 1.088764e+02
                                   Total O  = 5.889912e+01
 
@@ -13496,26 +13496,26 @@ H2O(g)             1.61   4.029e+01  0.164   1.033e+00   1.068e+00   3.480e-02
    OH-             6.322e-09   6.072e-09    -8.199    -8.217    -0.017    -13.43
    H2O             5.551e+01   9.672e-01     1.744    -0.014     0.000     18.87
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00   -82.020   -82.020     0.000     43.96
+   CH4             0.000e+00   0.000e+00   -84.531   -84.531     0.000     43.96
 C(4)          2.274e+00
    CO2             1.577e+00   1.577e+00     0.198     0.198     0.000     40.72
    (CO2)2          3.482e-01   3.483e-01    -0.458    -0.458     0.000     81.45
    HCO3-           7.819e-04   7.516e-04    -3.107    -3.124    -0.017     23.39
    CO3-2           9.996e-11   8.534e-11   -10.000   -10.069    -0.069    -10.71
-H(0)          2.319e-27
-   H2              1.160e-27   1.160e-27   -26.936   -26.936     0.000     28.28
-O(0)          5.021e-11
-   O2              2.510e-11   2.511e-11   -10.600   -10.600     0.000     33.21
+H(0)          5.464e-28
+   H2              2.732e-28   2.733e-28   -27.564   -27.563     0.000     28.28
+O(0)          1.170e-11
+   O2              5.848e-12   5.849e-12   -11.233   -11.233     0.000     33.21
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(423 K, 748 atm)
 
-  CH4(g)          -78.71    -82.02   -3.31  CH4
+  CH4(g)          -81.23    -84.53   -3.31  CH4
   CO2(g)            2.65      0.20   -2.45  CO2	 Pressure 708.1 atm, phi 0.632
-  H2(g)           -23.69    -26.94   -3.24  H2
+  H2(g)           -24.32    -27.56   -3.24  H2
   H2O(g)            0.82     -0.01   -0.84  H2O	 Pressure  40.3 atm, phi 0.164
-  O2(g)            -7.25    -10.60   -3.35  O2
+  O2(g)            -7.88    -11.23   -3.35  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -13564,7 +13564,7 @@ H2O(g)             1.65   4.437e+01  0.156   1.068e+00   1.096e+00   2.810e-02
 ----------------------------Description of solution----------------------------
 
                                        pH  =   3.101      Charge balance
-                                       pe  =   8.469      Adjusted to redox equilibrium
+                                       pe  =   8.783      Adjusted to redox equilibrium
       Specific Conductance (µS/cm, 150°C)  = 562
                           Density (g/cm³)  =   0.96981
                                Volume (L)  =   1.11681
@@ -13572,13 +13572,13 @@ H2O(g)             1.65   4.437e+01  0.156   1.068e+00   1.096e+00   2.810e-02
                         Activity of water  =   0.966
                  Ionic strength (mol/kgw)  =   8.249e-04
                        Mass of water (kg)  =   9.802e-01
-                 Total alkalinity (eq/kg)  =   1.235e-09
+                 Total alkalinity (eq/kg)  =   1.227e-09
                        Total CO2 (mol/kg)  =   2.384e+00
                          Temperature (°C)  = 150.00
                            Pressure (atm)  = 840.34
-                  Electrical balance (eq)  =  -1.210e-09
+                  Electrical balance (eq)  =  -1.203e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  35 (136 overall)
+                               Iterations  =  32 (133 overall)
                                   Total H  = 1.088202e+02
                                   Total O  = 5.908349e+01
 
@@ -13591,26 +13591,26 @@ H2O(g)             1.65   4.437e+01  0.156   1.068e+00   1.096e+00   2.810e-02
    OH-             6.539e-09   6.276e-09    -8.184    -8.202    -0.018    -13.58
    H2O             5.551e+01   9.658e-01     1.744    -0.015     0.000     18.79
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00   -82.040   -82.040     0.000     43.71
+   CH4             0.000e+00   0.000e+00   -84.552   -84.552     0.000     43.71
 C(4)          2.384e+00
    CO2             1.635e+00   1.635e+00     0.213     0.214     0.000     40.37
    (CO2)2          3.741e-01   3.742e-01    -0.427    -0.427     0.000     80.73
    HCO3-           8.249e-04   7.923e-04    -3.084    -3.101    -0.017     23.97
    CO3-2           1.079e-10   9.186e-11    -9.967   -10.037    -0.070     -9.44
-H(0)          2.165e-27
-   H2              1.082e-27   1.083e-27   -26.966   -26.966     0.000     28.25
-O(0)          5.024e-11
-   O2              2.512e-11   2.512e-11   -10.600   -10.600     0.000     32.97
+H(0)          5.098e-28
+   H2              2.549e-28   2.550e-28   -27.594   -27.594     0.000     28.25
+O(0)          1.171e-11
+   O2              5.855e-12   5.857e-12   -11.232   -11.232     0.000     32.97
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(423 K, 840 atm)
 
-  CH4(g)          -78.69    -82.04   -3.35  CH4
+  CH4(g)          -81.20    -84.55   -3.35  CH4
   CO2(g)            2.71      0.21   -2.50  CO2	 Pressure 796.0 atm, phi 0.644
-  H2(g)           -23.69    -26.97   -3.28  H2
+  H2(g)           -24.32    -27.59   -3.28  H2
   H2O(g)            0.84     -0.02   -0.86  H2O	 Pressure  44.4 atm, phi 0.156
-  O2(g)            -7.21    -10.60   -3.39  O2
+  O2(g)            -7.85    -11.23   -3.39  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -13659,7 +13659,7 @@ H2O(g)             1.69   4.873e+01  0.150   1.096e+00   1.117e+00   2.047e-02
 ----------------------------Description of solution----------------------------
 
                                        pH  =   3.076      Charge balance
-                                       pe  =   8.491      Adjusted to redox equilibrium
+                                       pe  =   8.805      Adjusted to redox equilibrium
       Specific Conductance (µS/cm, 150°C)  = 589
                           Density (g/cm³)  =   0.97529
                                Volume (L)  =   1.11521
@@ -13667,13 +13667,13 @@ H2O(g)             1.69   4.873e+01  0.150   1.096e+00   1.117e+00   2.047e-02
                         Activity of water  =   0.964
                  Ionic strength (mol/kgw)  =   8.727e-04
                        Mass of water (kg)  =   9.799e-01
-                 Total alkalinity (eq/kg)  =   1.236e-09
+                 Total alkalinity (eq/kg)  =   1.228e-09
                        Total CO2 (mol/kg)  =   2.499e+00
                          Temperature (°C)  = 150.00
                            Pressure (atm)  = 945.69
-                  Electrical balance (eq)  =  -1.211e-09
+                  Electrical balance (eq)  =  -1.203e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  32 (133 overall)
+                               Iterations  =  37 (138 overall)
                                   Total H  = 1.087793e+02
                                   Total O  = 5.928720e+01
 
@@ -13686,26 +13686,26 @@ H2O(g)             1.69   4.873e+01  0.150   1.096e+00   1.117e+00   2.047e-02
    OH-             6.834e-09   6.554e-09    -8.165    -8.183    -0.018    -13.75
    H2O             5.551e+01   9.643e-01     1.744    -0.016     0.000     18.70
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00   -82.066   -82.065     0.000     43.43
+   CH4             0.000e+00   0.000e+00   -84.577   -84.577     0.000     43.43
 C(4)          2.499e+00
    CO2             1.694e+00   1.695e+00     0.229     0.229     0.000     39.98
    (CO2)2          4.019e-01   4.020e-01    -0.396    -0.396     0.000     79.97
    HCO3-           8.727e-04   8.376e-04    -3.059    -3.077    -0.018     24.60
    CO3-2           1.174e-10   9.965e-11    -9.930   -10.002    -0.071     -8.08
-H(0)          2.001e-27
-   H2              1.001e-27   1.001e-27   -27.000   -27.000     0.000     28.22
-O(0)          5.026e-11
-   O2              2.513e-11   2.514e-11   -10.600   -10.600     0.000     32.70
+H(0)          4.713e-28
+   H2              2.357e-28   2.357e-28   -27.628   -27.628     0.000     28.22
+O(0)          1.172e-11
+   O2              5.859e-12   5.860e-12   -11.232   -11.232     0.000     32.70
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(423 K, 946 atm)
 
-  CH4(g)          -78.66    -82.07   -3.41  CH4
+  CH4(g)          -81.17    -84.58   -3.41  CH4
   CO2(g)            2.77      0.23   -2.54  CO2	 Pressure 897.0 atm, phi 0.663
-  H2(g)           -23.69    -27.00   -3.31  H2
+  H2(g)           -24.32    -27.63   -3.31  H2
   H2O(g)            0.86     -0.02   -0.88  H2O	 Pressure  48.7 atm, phi 0.150
-  O2(g)            -7.17    -10.60   -3.43  O2
+  O2(g)            -7.81    -11.23   -3.43  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -13754,7 +13754,7 @@ H2O(g)             1.73   5.335e+01  0.146   1.117e+00   1.129e+00   1.199e-02
 ----------------------------Description of solution----------------------------
 
                                        pH  =   3.051      Charge balance
-                                       pe  =   8.515      Adjusted to redox equilibrium
+                                       pe  =   8.829      Adjusted to redox equilibrium
       Specific Conductance (µS/cm, 150°C)  = 618
                           Density (g/cm³)  =   0.98137
                                Volume (L)  =   1.11340
@@ -13762,11 +13762,11 @@ H2O(g)             1.73   5.335e+01  0.146   1.117e+00   1.129e+00   1.199e-02
                         Activity of water  =   0.963
                  Ionic strength (mol/kgw)  =   9.259e-04
                        Mass of water (kg)  =   9.797e-01
-                 Total alkalinity (eq/kg)  =   1.237e-09
+                 Total alkalinity (eq/kg)  =   1.228e-09
                        Total CO2 (mol/kg)  =   2.621e+00
                          Temperature (°C)  = 150.00
                            Pressure (atm)  = 1066.57
-                  Electrical balance (eq)  =  -1.212e-09
+                  Electrical balance (eq)  =  -1.203e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
                                Iterations  =  38 (139 overall)
                                   Total H  = 1.087553e+02
@@ -13781,26 +13781,26 @@ H2O(g)             1.73   5.335e+01  0.146   1.117e+00   1.129e+00   1.199e-02
    OH-             7.232e-09   6.930e-09    -8.141    -8.159    -0.019    -13.95
    H2O             5.551e+01   9.628e-01     1.744    -0.016     0.000     18.61
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00   -82.096   -82.096     0.000     43.14
+   CH4             0.000e+00   0.000e+00   -84.607   -84.607     0.000     43.14
 C(4)          2.621e+00
    CO2             1.756e+00   1.756e+00     0.245     0.245     0.000     39.58
    (CO2)2          4.318e-01   4.319e-01    -0.365    -0.365     0.000     79.16
    HCO3-           9.259e-04   8.880e-04    -3.033    -3.052    -0.018     25.27
    CO3-2           1.289e-10   1.090e-10    -9.890    -9.963    -0.073     -6.63
-H(0)          1.830e-27
-   H2              9.149e-28   9.151e-28   -27.039   -27.039     0.000     28.19
-O(0)          5.028e-11
-   O2              2.514e-11   2.514e-11   -10.600   -10.600     0.000     32.42
+H(0)          4.312e-28
+   H2              2.156e-28   2.156e-28   -27.666   -27.666     0.000     28.19
+O(0)          1.171e-11
+   O2              5.855e-12   5.856e-12   -11.232   -11.232     0.000     32.42
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(423 K, 1067 atm)
 
-  CH4(g)          -78.63    -82.10   -3.47  CH4
+  CH4(g)          -81.14    -84.61   -3.47  CH4
   CO2(g)            2.84      0.24   -2.60  CO2	 Pressure 1013.2 atm, phi 0.690
-  H2(g)           -23.68    -27.04   -3.35  H2
+  H2(g)           -24.31    -27.67   -3.35  H2
   H2O(g)            0.89     -0.02   -0.91  H2O	 Pressure  53.4 atm, phi 0.146
-  O2(g)            -7.13    -10.60   -3.47  O2
+  O2(g)            -7.76    -11.23   -3.47  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -13849,7 +13849,7 @@ H2O(g)             1.76   5.818e+01  0.143   1.129e+00   1.131e+00   2.758e-03
 ----------------------------Description of solution----------------------------
 
                                        pH  =   3.024      Charge balance
-                                       pe  =   8.540      Adjusted to redox equilibrium
+                                       pe  =   8.854      Adjusted to redox equilibrium
       Specific Conductance (µS/cm, 150°C)  = 650
                           Density (g/cm³)  =   0.98809
                                Volume (L)  =   1.11136
@@ -13857,11 +13857,11 @@ H2O(g)             1.76   5.818e+01  0.143   1.129e+00   1.131e+00   2.758e-03
                         Activity of water  =   0.961
                  Ionic strength (mol/kgw)  =   9.853e-04
                        Mass of water (kg)  =   9.796e-01
-                 Total alkalinity (eq/kg)  =   1.238e-09
+                 Total alkalinity (eq/kg)  =   1.229e-09
                        Total CO2 (mol/kg)  =   2.749e+00
                          Temperature (°C)  = 150.00
                            Pressure (atm)  = 1205.43
-                  Electrical balance (eq)  =  -1.212e-09
+                  Electrical balance (eq)  =  -1.204e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
                                Iterations  =  42 (143 overall)
                                   Total H  = 1.087498e+02
@@ -13876,26 +13876,26 @@ H2O(g)             1.76   5.818e+01  0.143   1.129e+00   1.131e+00   2.758e-03
    OH-             7.769e-09   7.438e-09    -8.110    -8.129    -0.019    -14.16
    H2O             5.551e+01   9.611e-01     1.744    -0.017     0.000     18.50
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00   -82.132   -82.132     0.000     42.84
+   CH4             0.000e+00   0.000e+00   -84.643   -84.643     0.000     42.84
 C(4)          2.749e+00
    CO2             1.820e+00   1.820e+00     0.260     0.260     0.000     39.15
    (CO2)2          4.638e-01   4.639e-01    -0.334    -0.334     0.000     78.30
    HCO3-           9.853e-04   9.441e-04    -3.006    -3.025    -0.019     25.98
    CO3-2           1.427e-10   1.203e-10    -9.845    -9.920    -0.074     -5.10
-H(0)          1.652e-27
-   H2              8.261e-28   8.263e-28   -27.083   -27.083     0.000     28.16
-O(0)          5.027e-11
-   O2              2.514e-11   2.514e-11   -10.600   -10.600     0.000     32.11
+H(0)          3.892e-28
+   H2              1.946e-28   1.946e-28   -27.711   -27.711     0.000     28.16
+O(0)          1.172e-11
+   O2              5.859e-12   5.860e-12   -11.232   -11.232     0.000     32.11
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(423 K, 1205 atm)
 
-  CH4(g)          -78.59    -82.13   -3.54  CH4
+  CH4(g)          -81.10    -84.64   -3.54  CH4
   CO2(g)            2.92      0.26   -2.66  CO2	 Pressure 1147.2 atm, phi 0.729
-  H2(g)           -23.68    -27.08   -3.40  H2
+  H2(g)           -24.31    -27.71   -3.40  H2
   H2O(g)            0.92     -0.02   -0.94  H2O	 Pressure  58.2 atm, phi 0.143
-  O2(g)            -7.08    -10.60   -3.52  O2
+  O2(g)            -7.71    -11.23   -3.52  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -13944,7 +13944,7 @@ H2O(g)             1.80   6.316e+01  0.143   1.131e+00   1.124e+00  -7.074e-03
 ----------------------------Description of solution----------------------------
 
                                        pH  =   2.996      Charge balance
-                                       pe  =   8.565      Adjusted to redox equilibrium
+                                       pe  =   8.879      Adjusted to redox equilibrium
       Specific Conductance (µS/cm, 150°C)  = 685
                           Density (g/cm³)  =   0.99549
                                Volume (L)  =   1.10912
@@ -13952,13 +13952,13 @@ H2O(g)             1.80   6.316e+01  0.143   1.131e+00   1.124e+00  -7.074e-03
                         Activity of water  =   0.959
                  Ionic strength (mol/kgw)  =   1.052e-03
                        Mass of water (kg)  =   9.797e-01
-                 Total alkalinity (eq/kg)  =   1.238e-09
+                 Total alkalinity (eq/kg)  =   1.229e-09
                        Total CO2 (mol/kg)  =   2.884e+00
                          Temperature (°C)  = 150.00
                            Pressure (atm)  = 1365.16
-                  Electrical balance (eq)  =  -1.213e-09
+                  Electrical balance (eq)  =  -1.204e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  49 (150 overall)
+                               Iterations  =  50 (151 overall)
                                   Total H  = 1.087639e+02
                                   Total O  = 6.003374e+01
 
@@ -13971,26 +13971,26 @@ H2O(g)             1.80   6.316e+01  0.143   1.131e+00   1.124e+00  -7.074e-03
    OH-             8.498e-09   8.128e-09    -8.071    -8.090    -0.019    -14.39
    H2O             5.551e+01   9.594e-01     1.744    -0.018     0.000     18.38
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00   -82.175   -82.175     0.000     42.52
+   CH4             0.000e+00   0.000e+00   -84.686   -84.686     0.000     42.52
 C(4)          2.884e+00
    CO2             1.887e+00   1.887e+00     0.276     0.276     0.000     38.70
    (CO2)2          4.983e-01   4.984e-01    -0.302    -0.302     0.000     77.40
    HCO3-           1.052e-03   1.007e-03    -2.978    -2.997    -0.019     26.72
    CO3-2           1.597e-10   1.342e-10    -9.797    -9.872    -0.076     -3.49
-H(0)          1.470e-27
-   H2              7.349e-28   7.351e-28   -27.134   -27.134     0.000     28.12
-O(0)          5.027e-11
-   O2              2.513e-11   2.514e-11   -10.600   -10.600     0.000     31.79
+H(0)          3.462e-28
+   H2              1.731e-28   1.731e-28   -27.762   -27.762     0.000     28.12
+O(0)          1.172e-11
+   O2              5.858e-12   5.860e-12   -11.232   -11.232     0.000     31.79
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(423 K, 1365 atm)
 
-  CH4(g)          -78.55    -82.17   -3.62  CH4
+  CH4(g)          -81.07    -84.69   -3.62  CH4
   CO2(g)            3.01      0.28   -2.73  CO2	 Pressure 1302.0 atm, phi 0.783
-  H2(g)           -23.67    -27.13   -3.46  H2
+  H2(g)           -24.30    -27.76   -3.46  H2
   H2O(g)            0.95     -0.02   -0.97  H2O	 Pressure  63.2 atm, phi 0.143
-  O2(g)            -7.02    -10.60   -3.58  O2
+  O2(g)            -7.65    -11.23   -3.58  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
diff --git a/ex3.out b/ex3.out
index ef1a7797..c922c214 100644
--- a/ex3.out
+++ b/ex3.out
@@ -78,7 +78,7 @@ Initial solution 1.	Pure water
 H(0)          1.416e-25
    H2              7.079e-26   7.079e-26   -25.150   -25.150     0.000     28.61
 O(0)          0.000e+00
-   O2              0.000e+00   0.000e+00   -42.080   -42.080     0.000     30.40
+   O2              0.000e+00   0.000e+00   -42.063   -42.063     0.000     30.40
 
 ------------------------------Saturation indices-------------------------------
 
@@ -86,7 +86,7 @@ O(0)          0.000e+00
 
   H2(g)           -22.05    -25.15   -3.10  H2
   H2O(g)           -1.50      0.00    1.50  H2O
-  O2(g)           -39.19    -42.08   -2.89  O2
+  O2(g)           -39.17    -42.06   -2.89  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -160,7 +160,7 @@ Ca            1.623e-03
 H(0)          5.084e-15
    H2              2.542e-15   2.545e-15   -14.595   -14.594     0.000     28.61
 O(0)          0.000e+00
-   O2              0.000e+00   0.000e+00   -63.192   -63.191     0.000     30.40
+   O2              0.000e+00   0.000e+00   -63.174   -63.174     0.000     30.40
 
 ------------------------------Saturation indices-------------------------------
 
@@ -172,7 +172,7 @@ O(0)          0.000e+00
   CO2(g)           -2.00     -3.47   -1.47  CO2	 Pressure   0.0 atm, phi 1.000
   H2(g)           -11.49    -14.59   -3.10  H2
   H2O(g)           -1.50     -0.00    1.50  H2O
-  O2(g)           -60.30    -63.19   -2.89  O2
+  O2(g)           -60.28    -63.17   -2.89  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -230,112 +230,114 @@ Initial solution 2.	Seawater
 
                                        pH  =   8.220    
                                        pe  =   8.451    
-      Specific Conductance (µS/cm,  25°C)  = 52856
-                          Density (g/cm³)  =   1.02328
-                               Volume (L)  =   1.01278
-                        Viscosity (mPa s)  =   0.96030
+      Specific Conductance (µS/cm,  25°C)  = 52942
+                          Density (g/cm³)  =   1.02326
+                               Volume (L)  =   1.01279
+                        Viscosity (mPa s)  =   0.95735
                         Activity of water  =   0.981
-                 Ionic strength (mol/kgw)  =   6.704e-01
+                 Ionic strength (mol/kgw)  =   6.736e-01
                        Mass of water (kg)  =   1.000e+00
-                    Total carbon (mol/kg)  =   2.238e-03
-                       Total CO2 (mol/kg)  =   2.238e-03
+                    Total carbon (mol/kg)  =   2.241e-03
+                       Total CO2 (mol/kg)  =   2.241e-03
                          Temperature (°C)  =  25.00
                   Electrical balance (eq)  =   7.967e-04
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.07
                                Iterations  =   8
                                   Total H  = 1.110148e+02
-                                  Total O  = 5.563026e+01
+                                  Total O  = 5.563027e+01
 
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
    Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
-   OH-             2.703e-06   1.647e-06    -5.568    -5.783    -0.215     -2.63
-   H+              7.981e-09   6.026e-09    -8.098    -8.220    -0.122      0.00
-   H2O             5.551e+01   9.806e-01     1.744    -0.008     0.000     18.07
-C(4)          2.238e-03
-   HCO3-           1.541e-03   1.041e-03    -2.812    -2.982    -0.170     25.99
-   MgHCO3+         2.783e-04   1.751e-04    -3.556    -3.757    -0.201      5.82
-   NaHCO3          2.252e-04   3.066e-04    -3.647    -3.513     0.134     31.73
-   MgCO3           9.524e-05   1.111e-04    -4.021    -3.954     0.067    -17.09
-   CO3-2           3.889e-05   8.104e-06    -4.410    -5.091    -0.681     -0.52
-   CaCO3           2.908e-05   3.393e-05    -4.536    -4.469     0.067    -14.60
-   CaHCO3+         1.446e-05   1.001e-05    -4.840    -5.000    -0.160      9.96
-   CO2             1.299e-05   1.438e-05    -4.886    -4.842     0.044     34.43
-   KHCO3           2.970e-06   3.013e-06    -5.527    -5.521     0.006     41.03
-   (CO2)2          3.254e-12   3.798e-12   -11.488   -11.420     0.067     68.87
+   OH-             2.705e-06   1.647e-06    -5.568    -5.783    -0.215     -2.63
+   H+              7.983e-09   6.026e-09    -8.098    -8.220    -0.122      0.00
+   H2O             5.551e+01   9.806e-01     1.744    -0.009     0.000     18.07
+C(4)          2.241e-03
+   HCO3-           1.549e-03   1.046e-03    -2.810    -2.980    -0.170     25.99
+   MgHCO3+         2.720e-04   1.711e-04    -3.565    -3.767    -0.201      5.82
+   NaHCO3          2.281e-04   3.111e-04    -3.642    -3.507     0.135     31.73
+   MgCO3           9.298e-05   1.086e-04    -4.032    -3.964     0.067    -17.09
+   CO3-2           3.913e-05   8.142e-06    -4.407    -5.089    -0.682     -0.51
+   CaCO3           2.897e-05   3.383e-05    -4.538    -4.471     0.067    -14.60
+   CaHCO3+         1.442e-05   9.981e-06    -4.841    -5.001    -0.160      9.96
+   CO2             1.305e-05   1.445e-05    -4.884    -4.840     0.044     34.43
+   KHCO3           2.966e-06   3.009e-06    -5.528    -5.522     0.006     41.03
+   (CO2)2          3.283e-12   3.834e-12   -11.484   -11.416     0.067     68.87
 Ca            1.066e-02
-   Ca+2            9.964e-03   2.493e-03    -2.002    -2.603    -0.602    -16.70
-   CaSO4           6.537e-04   7.628e-04    -3.185    -3.118     0.067      7.50
-   CaCO3           2.908e-05   3.393e-05    -4.536    -4.469     0.067    -14.60
-   CaHCO3+         1.446e-05   1.001e-05    -4.840    -5.000    -0.160      9.96
-   CaOH+           9.020e-08   6.732e-08    -7.045    -7.172    -0.127     (0)  
-   CaHSO4+         4.048e-11   3.021e-11   -10.393   -10.520    -0.127     (0)  
+   Ca+2            9.891e-03   2.473e-03    -2.005    -2.607    -0.602    -16.70
+   CaSO4           7.262e-04   7.781e-04    -3.139    -3.109     0.030      7.22
+   CaCO3           2.897e-05   3.383e-05    -4.538    -4.471     0.067    -14.60
+   CaHCO3+         1.442e-05   9.981e-06    -4.841    -5.001    -0.160      9.96
+   CaOH+           8.946e-08   6.680e-08    -7.048    -7.175    -0.127     (0)  
+   CaHSO4+         5.262e-11   3.929e-11   -10.279   -10.406    -0.127     (0)  
 Cl            5.657e-01
-   Cl-             5.657e-01   3.570e-01    -0.247    -0.447    -0.200     18.79
-   HCl             3.842e-10   7.411e-10    -9.415    -9.130     0.285     (0)  
-H(0)          5.521e-37
-   H2              2.760e-37   3.221e-37   -36.559   -36.492     0.067     28.61
+   Cl-             5.657e-01   3.569e-01    -0.247    -0.447    -0.200     18.79
+   HCl             3.828e-10   7.408e-10    -9.417    -9.130     0.287     (0)  
+H(0)          5.517e-37
+   H2              2.758e-37   3.221e-37   -36.559   -36.492     0.067     28.61
 K             1.058e-02
-   K+              1.039e-02   6.478e-03    -1.983    -2.189    -0.205      9.66
-   KSO4-           1.873e-04   1.696e-04    -3.728    -3.770    -0.043     11.34
-   KHCO3           2.970e-06   3.013e-06    -5.527    -5.521     0.006     41.03
+   K+              1.033e-02   6.440e-03    -1.986    -2.191    -0.205      9.66
+   KSO4-           2.437e-04   2.210e-04    -3.613    -3.656    -0.042     35.14
+   KHCO3           2.966e-06   3.009e-06    -5.528    -5.522     0.006     41.03
 Mg            5.507e-02
-   Mg+2            4.979e-02   1.437e-02    -1.303    -1.842    -0.540    -20.42
-   MgSO4           4.756e-03   6.476e-03    -2.323    -2.189     0.134     -7.92
-   MgHCO3+         2.783e-04   1.751e-04    -3.556    -3.757    -0.201      5.82
-   Mg(SO4)2-2      1.296e-04   3.671e-05    -3.887    -4.435    -0.548     32.91
-   MgCO3           9.524e-05   1.111e-04    -4.021    -3.954     0.067    -17.09
-   MgOH+           1.205e-05   8.493e-06    -4.919    -5.071    -0.152     (0)  
+   Mg+2            4.842e-02   1.398e-02    -1.315    -1.855    -0.540    -20.41
+   MgSO4           6.052e-03   8.253e-03    -2.218    -2.083     0.135     -0.40
+   MgHCO3+         2.720e-04   1.711e-04    -3.565    -3.767    -0.201      5.82
+   Mg(SO4)2-2      2.167e-04   6.131e-05    -3.664    -4.212    -0.548     48.71
+   MgCO3           9.298e-05   1.086e-04    -4.032    -3.964     0.067    -17.09
+   MgOH+           1.172e-05   8.258e-06    -4.931    -5.083    -0.152     (0)  
 Na            4.854e-01
-   Na+             4.712e-01   3.381e-01    -0.327    -0.471    -0.144     -0.51
-   NaSO4-          1.396e-02   9.473e-03    -1.855    -2.024    -0.168      8.22
-   NaHCO3          2.252e-04   3.066e-04    -3.647    -3.513     0.134     31.73
-O(0)          6.622e-20
-   O2              3.311e-20   3.864e-20   -19.480   -19.413     0.067     30.40
+   Na+             4.758e-01   3.414e-01    -0.323    -0.467    -0.144     -0.50
+   NaSO4-          9.406e-03   6.765e-03    -2.027    -2.170    -0.143     21.71
+   NaHCO3          2.281e-04   3.111e-04    -3.642    -3.507     0.135     31.73
+   Na2SO4          9.817e-07   1.126e-06    -6.008    -5.948     0.060     47.96
+O(0)          6.888e-20
+   O2              3.444e-20   4.022e-20   -19.463   -19.396     0.067     30.40
 S(6)          2.926e-02
-   NaSO4-          1.396e-02   9.473e-03    -1.855    -2.024    -0.168      8.22
-   SO4-2           9.440e-03   1.721e-03    -2.025    -2.764    -0.739     38.42
-   MgSO4           4.756e-03   6.476e-03    -2.323    -2.189     0.134     -7.92
-   CaSO4           6.537e-04   7.628e-04    -3.185    -3.118     0.067      7.50
-   KSO4-           1.873e-04   1.696e-04    -3.728    -3.770    -0.043     11.34
-   Mg(SO4)2-2      1.296e-04   3.671e-05    -3.887    -4.435    -0.548     32.91
-   HSO4-           1.351e-09   1.008e-09    -8.869    -8.996    -0.127     40.96
-   CaHSO4+         4.048e-11   3.021e-11   -10.393   -10.520    -0.127     (0)  
+   SO4-2           1.240e-02   2.255e-03    -1.907    -2.647    -0.740     17.12
+   NaSO4-          9.406e-03   6.765e-03    -2.027    -2.170    -0.143     21.71
+   MgSO4           6.052e-03   8.253e-03    -2.218    -2.083     0.135     -0.40
+   CaSO4           7.262e-04   7.781e-04    -3.139    -3.109     0.030      7.22
+   KSO4-           2.437e-04   2.210e-04    -3.613    -3.656    -0.042     35.14
+   Mg(SO4)2-2      2.167e-04   6.131e-05    -3.664    -4.212    -0.548     48.71
+   Na2SO4          9.817e-07   1.126e-06    -6.008    -5.948     0.060     47.96
+   HSO4-           1.769e-09   1.321e-09    -8.752    -8.879    -0.127     40.96
+   CaHSO4+         5.262e-11   3.929e-11   -10.279   -10.406    -0.127     (0)  
 Si            7.382e-05
-   H4SiO4          7.062e-05   8.241e-05    -4.151    -4.084     0.067     52.08
-   H3SiO4-         3.205e-06   2.017e-06    -5.494    -5.695    -0.201     28.72
-   H2SiO4-2        1.092e-10   2.276e-11    -9.962   -10.643    -0.681     (0)  
+   H4SiO4          7.061e-05   8.246e-05    -4.151    -4.084     0.067     52.08
+   H3SiO4-         3.208e-06   2.018e-06    -5.494    -5.695    -0.201     28.72
+   H2SiO4-2        1.095e-10   2.278e-11    -9.961   -10.642    -0.682     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
-  Anhydrite        -1.09     -5.37   -4.28  CaSO4
-  Aragonite         0.64     -7.69   -8.34  CaCO3
-  Arcanite         -5.26     -7.14   -1.88  K2SO4
-  Calcite           0.79     -7.69   -8.48  CaCO3
+  Anhydrite        -0.94     -5.25   -4.31  CaSO4
+  Aragonite         0.64     -7.70   -8.34  CaCO3
+  Arcanite         -5.15     -7.03   -1.88  K2SO4
+  Calcite           0.78     -7.70   -8.48  CaCO3
   Chalcedony       -0.52     -4.07   -3.55  SiO2
-  Chrysotile        3.41     35.62   32.20  Mg3Si2O5(OH)4
+  Chrysotile        3.38     35.58   32.20  Mg3Si2O5(OH)4
   CO2(g)           -3.37     -4.84   -1.47  CO2
-  Dolomite          2.46    -14.63  -17.08  CaMg(CO3)2
-  Epsomite         -2.93     -4.67   -1.74  MgSO4:7H2O
-  Gypsum           -0.80     -5.38   -4.58  CaSO4:2H2O
+  Dolomite          2.44    -14.64  -17.08  CaMg(CO3)2
+  Epsomite         -2.82     -4.56   -1.74  MgSO4:7H2O
+  Gypsum           -0.72     -5.27   -4.55  CaSO4:2H2O
   H2(g)           -33.39    -36.49   -3.10  H2
   H2O(g)           -1.51     -0.01    1.50  H2O
-  Halite           -2.49     -0.92    1.57  NaCl
-  Hexahydrite      -3.09     -4.66   -1.57  MgSO4:6H2O
-  Kieserite        -3.45     -4.62   -1.16  MgSO4:H2O
-  Mirabilite       -2.55     -3.79   -1.24  Na2SO4:10H2O
-  O2(g)           -16.52    -19.41   -2.89  O2
+  Halite           -2.48     -0.91    1.57  NaCl
+  Hexahydrite      -2.99     -4.55   -1.57  MgSO4:6H2O
+  Kieserite        -3.35     -4.51   -1.16  MgSO4:H2O
+  Mirabilite       -2.96     -3.67   -0.71  Na2SO4:10H2O
+  O2(g)           -16.50    -19.40   -2.89  O2
   Quartz           -0.09     -4.07   -3.98  SiO2
-  Sepiolite         1.19     16.95   15.76  Mg2Si3O7.5OH:3H2O
-  Sepiolite(d)     -1.71     16.95   18.66  Mg2Si3O7.5OH:3H2O
-  SiO2(a)          -1.36     -4.07   -2.71  SiO2
+  Sepiolite         1.16     16.92   15.76  Mg2Si3O7.5OH:3H2O
+  Sepiolite(d)     -1.74     16.92   18.66  Mg2Si3O7.5OH:3H2O
+  SiO2(a)          -1.35     -4.07   -2.71  SiO2
   Sylvite          -3.54     -2.64    0.90  KCl
-  Talc              6.09     27.49   21.40  Mg3Si4O10(OH)2
-  Thenardite       -3.41     -3.71   -0.30  Na2SO4
+  Talc              6.06     27.46   21.40  Mg3Si4O10(OH)2
+  Thenardite       -4.23     -3.58    0.65  Na2SO4
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -388,21 +390,21 @@ Mixture 1.
 
 ----------------------------Description of solution----------------------------
 
-                                       pH  =   7.327      Charge balance
-                                       pe  =  10.559      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  25°C)  = 18310
-                          Density (g/cm³)  =   1.00527
-                               Volume (L)  =   1.00578
-                        Viscosity (mPa s)  =   0.91375
+                                       pH  =   7.325      Charge balance
+                                       pe  =  10.568      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm,  25°C)  = 18307
+                          Density (g/cm³)  =   1.00525
+                               Volume (L)  =   1.00579
+                        Viscosity (mPa s)  =   0.91318
                         Activity of water  =   0.994
-                 Ionic strength (mol/kgw)  =   2.068e-01
+                 Ionic strength (mol/kgw)  =   2.079e-01
                        Mass of water (kg)  =   1.000e+00
                  Total alkalinity (eq/kg)  =   2.994e-03
                        Total CO2 (mol/kg)  =   3.175e-03
                          Temperature (°C)  =  25.00
                   Electrical balance (eq)  =   2.390e-04
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.07
-                               Iterations  =  16
+ Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.06
+                               Iterations  =  14
                                   Total H  = 1.110131e+02
                                   Total O  = 5.554957e+01
 
@@ -411,101 +413,103 @@ Mixture 1.
                                                Log       Log       Log    mole V
    Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
-   OH-             3.031e-07   2.134e-07    -6.518    -6.671    -0.152     -3.48
-   H+              5.921e-08   4.715e-08    -7.228    -7.327    -0.099      0.00
+   OH-             3.025e-07   2.129e-07    -6.519    -6.672    -0.153     -3.48
+   H+              5.938e-08   4.727e-08    -7.226    -7.325    -0.099      0.00
    H2O             5.551e+01   9.941e-01     1.744    -0.003     0.000     18.07
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -122.396  -122.375     0.021     35.46
+   CH4             0.000e+00   0.000e+00  -122.455  -122.434     0.021     35.46
 C(4)          3.175e-03
-   HCO3-           2.615e-03   1.945e-03    -2.583    -2.711    -0.128     25.15
-   CO2             2.010e-04   2.074e-04    -3.697    -3.683     0.014     34.43
-   NaHCO3          1.640e-04   1.804e-04    -3.785    -3.744     0.041     31.73
-   MgHCO3+         1.611e-04   1.153e-04    -3.793    -3.938    -0.145      5.72
-   CaHCO3+         1.284e-05   9.686e-06    -4.892    -5.014    -0.122      9.88
-   MgCO3           8.919e-06   9.354e-06    -5.050    -5.029     0.021    -17.09
-   CO3-2           6.313e-06   1.935e-06    -5.200    -5.713    -0.514     -2.19
-   CaCO3           4.001e-06   4.196e-06    -5.398    -5.377     0.021    -14.60
-   KHCO3           1.915e-06   1.924e-06    -5.718    -5.716     0.002     41.03
-   (CO2)2          7.531e-10   7.898e-10    -9.123    -9.102     0.021     68.87
+   HCO3-           2.616e-03   1.946e-03    -2.582    -2.711    -0.129     25.15
+   CO2             2.016e-04   2.080e-04    -3.696    -3.682     0.014     34.43
+   NaHCO3          1.650e-04   1.816e-04    -3.782    -3.741     0.042     31.73
+   MgHCO3+         1.585e-04   1.134e-04    -3.800    -3.945    -0.145      5.72
+   CaHCO3+         1.287e-05   9.706e-06    -4.890    -5.013    -0.122      9.88
+   MgCO3           8.746e-06   9.174e-06    -5.058    -5.037     0.021    -17.09
+   CO3-2           6.309e-06   1.931e-06    -5.200    -5.714    -0.514     -2.18
+   CaCO3           3.998e-06   4.194e-06    -5.398    -5.377     0.021    -14.60
+   KHCO3           1.909e-06   1.918e-06    -5.719    -5.717     0.002     41.03
+   (CO2)2          7.573e-10   7.945e-10    -9.121    -9.100     0.021     68.87
 Ca            4.334e-03
-   Ca+2            4.054e-03   1.291e-03    -2.392    -2.889    -0.497    -17.20
-   CaSO4           2.639e-04   2.767e-04    -3.579    -3.558     0.021      7.50
-   CaHCO3+         1.284e-05   9.686e-06    -4.892    -5.014    -0.122      9.88
-   CaCO3           4.001e-06   4.196e-06    -5.398    -5.377     0.021    -14.60
-   CaOH+           6.063e-09   4.517e-09    -8.217    -8.345    -0.128     (0)  
-   CaHSO4+         1.151e-10   8.576e-11    -9.939   -10.067    -0.128     (0)  
+   Ca+2            4.066e-03   1.293e-03    -2.391    -2.888    -0.498    -17.20
+   CaSO4           2.509e-04   2.563e-04    -3.600    -3.591     0.009      7.22
+   CaHCO3+         1.287e-05   9.706e-06    -4.890    -5.013    -0.122      9.88
+   CaCO3           3.998e-06   4.194e-06    -5.398    -5.377     0.021    -14.60
+   CaOH+           6.059e-09   4.513e-09    -8.218    -8.346    -0.128     (0)  
+   CaHSO4+         1.363e-10   1.015e-10    -9.865    -9.993    -0.128     (0)  
 Cl            1.697e-01
-   Cl-             1.697e-01   1.210e-01    -0.770    -0.917    -0.147     18.46
-   HCl             1.605e-09   1.965e-09    -8.795    -8.707     0.088     (0)  
-H(0)          2.283e-39
-   H2              1.142e-39   1.197e-39   -38.942   -38.922     0.021     28.61
+   Cl-             1.697e-01   1.210e-01    -0.770    -0.917    -0.147     18.47
+   HCl             1.607e-09   1.970e-09    -8.794    -8.706     0.088     (0)  
+H(0)          2.205e-39
+   H2              1.103e-39   1.157e-39   -38.958   -38.937     0.021     28.61
 K             3.173e-03
-   K+              3.122e-03   2.214e-03    -2.506    -2.655    -0.149      9.35
-   KSO4-           4.986e-05   4.061e-05    -4.302    -4.391    -0.089     14.03
-   KHCO3           1.915e-06   1.924e-06    -5.718    -5.716     0.002     41.03
+   K+              3.113e-03   2.207e-03    -2.507    -2.656    -0.149      9.35
+   KSO4-           5.857e-05   4.771e-05    -4.232    -4.321    -0.089     28.76
+   KHCO3           1.909e-06   1.918e-06    -5.719    -5.717     0.002     41.03
 Mg            1.652e-02
-   Mg+2            1.488e-02   5.065e-03    -1.827    -2.295    -0.468    -20.91
-   MgSO4           1.454e-03   1.599e-03    -2.838    -2.796     0.041     -7.92
-   MgHCO3+         1.611e-04   1.153e-04    -3.793    -3.938    -0.145      5.72
-   Mg(SO4)2-2      1.764e-05   6.349e-06    -4.754    -5.197    -0.444     24.64
-   MgCO3           8.919e-06   9.354e-06    -5.050    -5.029     0.021    -17.09
-   MgOH+           5.085e-07   3.878e-07    -6.294    -6.411    -0.118     (0)  
+   Mg+2            1.464e-02   4.980e-03    -1.834    -2.303    -0.468    -20.91
+   MgSO4           1.684e-03   1.853e-03    -2.774    -2.732     0.042     -0.40
+   MgHCO3+         1.585e-04   1.134e-04    -3.800    -3.945    -0.145      5.72
+   Mg(SO4)2-2      2.413e-05   8.674e-06    -4.617    -5.062    -0.444     45.19
+   MgCO3           8.746e-06   9.174e-06    -5.058    -5.037     0.021    -17.09
+   MgOH+           4.988e-07   3.802e-07    -6.302    -6.420    -0.118     (0)  
 Na            1.456e-01
-   Na+             1.427e-01   1.065e-01    -0.846    -0.973    -0.127     -0.92
-   NaSO4-          2.801e-03   2.089e-03    -2.553    -2.680    -0.127     -0.72
-   NaHCO3          1.640e-04   1.804e-04    -3.785    -3.744     0.041     31.73
-O(0)          5.481e-15
-   O2              2.740e-15   2.874e-15   -14.562   -14.541     0.021     30.40
+   Na+             1.437e-01   1.072e-01    -0.843    -0.970    -0.127     -0.92
+   NaSO4-          1.806e-03   1.338e-03    -2.743    -2.874    -0.130     19.24
+   NaHCO3          1.650e-04   1.816e-04    -3.782    -3.741     0.042     31.73
+   Na2SO4          6.700e-08   6.990e-08    -7.174    -7.156     0.018     47.96
+O(0)          6.112e-15
+   O2              3.056e-15   3.206e-15   -14.515   -14.494     0.021     30.40
 S(-2)         0.000e+00
-   HS-             0.000e+00   0.000e+00  -119.520  -119.672    -0.152     21.00
-   H2S             0.000e+00   0.000e+00  -120.078  -120.057     0.021     36.27
-   S-2             0.000e+00   0.000e+00  -124.733  -125.264    -0.531     (0)  
-   (H2S)2          0.000e+00   0.000e+00  -241.413  -241.393     0.021     30.09
+   HS-             0.000e+00   0.000e+00  -119.507  -119.660    -0.153     21.00
+   H2S             0.000e+00   0.000e+00  -120.064  -120.044     0.021     36.27
+   S-2             0.000e+00   0.000e+00  -124.720  -125.252    -0.532     (0)  
+   (H2S)2          0.000e+00   0.000e+00  -241.386  -241.365     0.021     30.09
 S(6)          8.777e-03
-   SO4-2           4.174e-03   1.206e-03    -2.379    -2.919    -0.539     28.42
-   NaSO4-          2.801e-03   2.089e-03    -2.553    -2.680    -0.127     -0.72
-   MgSO4           1.454e-03   1.599e-03    -2.838    -2.796     0.041     -7.92
-   CaSO4           2.639e-04   2.767e-04    -3.579    -3.558     0.021      7.50
-   KSO4-           4.986e-05   4.061e-05    -4.302    -4.391    -0.089     14.03
-   Mg(SO4)2-2      1.764e-05   6.349e-06    -4.754    -5.197    -0.444     24.64
-   HSO4-           7.416e-09   5.526e-09    -8.130    -8.258    -0.128     40.66
-   CaHSO4+         1.151e-10   8.576e-11    -9.939   -10.067    -0.128     (0)  
+   SO4-2           4.930e-03   1.421e-03    -2.307    -2.847    -0.540     15.57
+   NaSO4-          1.806e-03   1.338e-03    -2.743    -2.874    -0.130     19.24
+   MgSO4           1.684e-03   1.853e-03    -2.774    -2.732     0.042     -0.40
+   CaSO4           2.509e-04   2.563e-04    -3.600    -3.591     0.009      7.22
+   KSO4-           5.857e-05   4.771e-05    -4.232    -4.321    -0.089     28.76
+   Mg(SO4)2-2      2.413e-05   8.674e-06    -4.617    -5.062    -0.444     45.19
+   Na2SO4          6.700e-08   6.990e-08    -7.174    -7.156     0.018     47.96
+   HSO4-           8.768e-09   6.531e-09    -8.057    -8.185    -0.128     40.66
+   CaHSO4+         1.363e-10   1.015e-10    -9.865    -9.993    -0.128     (0)  
 Si            2.215e-05
-   H4SiO4          2.205e-05   2.312e-05    -4.657    -4.636     0.021     52.08
-   H3SiO4-         1.010e-07   7.231e-08    -6.996    -7.141    -0.145     28.37
-   H2SiO4-2        3.404e-13   1.043e-13   -12.468   -12.982    -0.514     (0)  
+   H4SiO4          2.205e-05   2.313e-05    -4.657    -4.636     0.021     52.08
+   H3SiO4-         1.008e-07   7.214e-08    -6.996    -7.142    -0.145     28.37
+   H2SiO4-2        3.393e-13   1.038e-13   -12.469   -12.984    -0.514     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
-  Anhydrite        -1.53     -5.81   -4.28  CaSO4
+  Anhydrite        -1.42     -5.74   -4.31  CaSO4
   Aragonite        -0.27     -8.60   -8.34  CaCO3
-  Arcanite         -6.35     -8.23   -1.88  K2SO4
+  Arcanite         -6.28     -8.16   -1.88  K2SO4
   Calcite          -0.12     -8.60   -8.48  CaCO3
-  CH4(g)         -119.57   -122.37   -2.80  CH4
+  CH4(g)         -119.63   -122.43   -2.80  CH4
   Chalcedony       -1.08     -4.63   -3.55  SiO2
-  Chrysotile       -4.40     27.80   32.20  Mg3Si2O5(OH)4
+  Chrysotile       -4.43     27.77   32.20  Mg3Si2O5(OH)4
   CO2(g)           -2.21     -3.68   -1.47  CO2
-  Dolomite          0.47    -16.61  -17.08  CaMg(CO3)2
-  Epsomite         -3.49     -5.23   -1.74  MgSO4:7H2O
-  Gypsum           -1.23     -5.81   -4.58  CaSO4:2H2O
-  H2(g)           -35.82    -38.92   -3.10  H2
+  Dolomite          0.46    -16.62  -17.08  CaMg(CO3)2
+  Epsomite         -3.43     -5.17   -1.74  MgSO4:7H2O
+  Gypsum           -1.19     -5.74   -4.55  CaSO4:2H2O
+  H2(g)           -35.84    -38.94   -3.10  H2
   H2O(g)           -1.51     -0.00    1.50  H2O
-  H2S(g)         -119.06   -127.00   -7.94  H2S
+  H2S(g)         -119.05   -126.99   -7.94  H2S
   Halite           -3.46     -1.89    1.57  NaCl
-  Hexahydrite      -3.66     -5.23   -1.57  MgSO4:6H2O
-  Kieserite        -4.06     -5.22   -1.16  MgSO4:H2O
-  Mirabilite       -3.65     -4.89   -1.24  Na2SO4:10H2O
-  O2(g)           -11.65    -14.54   -2.89  O2
+  Hexahydrite      -3.60     -5.17   -1.57  MgSO4:6H2O
+  Kieserite        -3.99     -5.15   -1.16  MgSO4:H2O
+  Mirabilite       -4.11     -4.81   -0.71  Na2SO4:10H2O
+  O2(g)           -11.60    -14.49   -2.89  O2
   Quartz           -0.65     -4.63   -3.98  SiO2
-  Sepiolite        -4.95     10.81   15.76  Mg2Si3O7.5OH:3H2O
-  Sepiolite(d)     -7.85     10.81   18.66  Mg2Si3O7.5OH:3H2O
+  Sepiolite        -4.97     10.79   15.76  Mg2Si3O7.5OH:3H2O
+  Sepiolite(d)     -7.87     10.79   18.66  Mg2Si3O7.5OH:3H2O
   SiO2(a)          -1.92     -4.63   -2.71  SiO2
-  Sulfur          -89.17    -84.29    4.88  S
+  Sulfur          -89.14    -84.26    4.88  S
   Sylvite          -4.47     -3.57    0.90  KCl
-  Talc             -2.86     18.54   21.40  Mg3Si4O10(OH)2
-  Thenardite       -4.56     -4.86   -0.30  Na2SO4
+  Talc             -2.89     18.51   21.40  Mg3Si4O10(OH)2
+  Thenardite       -5.44     -4.79    0.65  Na2SO4
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -544,142 +548,144 @@ Using pure phase assemblage 1.
                                                       Moles in assemblage
 Phase               SI  log IAP  log K(T, P)   Initial       Final       Delta
 
-Calcite           0.00    -8.48     -8.48    1.000e+01   9.985e+00  -1.541e-02
-Dolomite          0.00   -17.08    -17.08    1.000e+01   1.001e+01   7.786e-03
+Calcite           0.00    -8.48     -8.48    1.000e+01   9.985e+00  -1.521e-02
+Dolomite          0.00   -17.08    -17.08    1.000e+01   1.001e+01   7.684e-03
 
 -----------------------------Solution composition------------------------------
 
 	Elements           Molality       Moles
 
-	C                 3.016e-03   3.016e-03
-	Ca                1.196e-02   1.196e-02
+	C                 3.020e-03   3.020e-03
+	Ca                1.186e-02   1.186e-02
 	Cl                1.697e-01   1.697e-01
 	K                 3.173e-03   3.173e-03
-	Mg                8.734e-03   8.734e-03
+	Mg                8.836e-03   8.836e-03
 	Na                1.456e-01   1.456e-01
 	S                 8.777e-03   8.777e-03
 	Si                2.215e-05   2.215e-05
 
 ----------------------------Description of solution----------------------------
 
-                                       pH  =   7.047      Charge balance
-                                       pe  =  10.928      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  25°C)  = 18478
+                                       pH  =   7.050      Charge balance
+                                       pe  =  10.837      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm,  25°C)  = 18488
                           Density (g/cm³)  =   1.00533
-                               Volume (L)  =   1.00582
-                        Viscosity (mPa s)  =   0.91253
+                               Volume (L)  =   1.00583
+                        Viscosity (mPa s)  =   0.91208
                         Activity of water  =   0.994
-                 Ionic strength (mol/kgw)  =   2.071e-01
+                 Ionic strength (mol/kgw)  =   2.086e-01
                        Mass of water (kg)  =   1.000e+00
-                 Total alkalinity (eq/kg)  =   2.677e-03
-                       Total CO2 (mol/kg)  =   3.016e-03
+                 Total alkalinity (eq/kg)  =   2.682e-03
+                       Total CO2 (mol/kg)  =   3.020e-03
                          Temperature (°C)  =  25.00
                   Electrical balance (eq)  =   2.390e-04
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.07
+ Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.06
                                Iterations  =   5
                                   Total H  = 1.110131e+02
-                                  Total O  = 5.554910e+01
+                                  Total O  = 5.554911e+01
 
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
    Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
-   OH-             1.593e-07   1.121e-07    -6.798    -6.950    -0.152     -3.48
-   H+              1.127e-07   8.972e-08    -6.948    -7.047    -0.099      0.00
+   OH-             1.605e-07   1.129e-07    -6.795    -6.947    -0.153     -3.48
+   H+              1.120e-07   8.914e-08    -6.951    -7.050    -0.099      0.00
    H2O             5.551e+01   9.941e-01     1.744    -0.003     0.000     18.07
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -122.866  -122.845     0.021     35.46
-C(4)          3.016e-03
-   HCO3-           2.394e-03   1.781e-03    -2.621    -2.749    -0.128     25.15
-   CO2             3.502e-04   3.614e-04    -3.456    -3.442     0.014     34.43
-   NaHCO3          1.500e-04   1.650e-04    -3.824    -3.782     0.041     31.73
-   MgHCO3+         7.783e-05   5.571e-05    -4.109    -4.254    -0.145      5.72
-   CaHCO3+         3.239e-05   2.444e-05    -4.490    -4.612    -0.122      9.88
-   CaCO3           5.304e-06   5.563e-06    -5.275    -5.255     0.021    -14.60
-   CO3-2           3.038e-06   9.308e-07    -5.517    -6.031    -0.514     -2.19
-   MgCO3           2.264e-06   2.375e-06    -5.645    -5.624     0.021    -17.09
-   KHCO3           1.752e-06   1.760e-06    -5.756    -5.754     0.002     41.03
-   (CO2)2          2.285e-09   2.397e-09    -8.641    -8.620     0.021     68.87
-Ca            1.196e-02
-   Ca+2            1.118e-02   3.558e-03    -1.952    -2.449    -0.497    -17.20
-   CaSO4           7.475e-04   7.840e-04    -3.126    -3.106     0.021      7.50
-   CaHCO3+         3.239e-05   2.444e-05    -4.490    -4.612    -0.122      9.88
-   CaCO3           5.304e-06   5.563e-06    -5.275    -5.255     0.021    -14.60
-   CaOH+           8.781e-09   6.542e-09    -8.056    -8.184    -0.128     (0)  
-   CaHSO4+         6.206e-10   4.624e-10    -9.207    -9.335    -0.128     (0)  
+   CH4             0.000e+00   0.000e+00  -122.163  -122.142     0.021     35.46
+C(4)          3.020e-03
+   HCO3-           2.398e-03   1.783e-03    -2.620    -2.749    -0.129     25.15
+   CO2             3.483e-04   3.595e-04    -3.458    -3.444     0.014     34.43
+   NaHCO3          1.511e-04   1.663e-04    -3.821    -3.779     0.042     31.73
+   MgHCO3+         7.738e-05   5.534e-05    -4.111    -4.257    -0.146      5.72
+   CaHCO3+         3.220e-05   2.428e-05    -4.492    -4.615    -0.123      9.88
+   CaCO3           5.302e-06   5.563e-06    -5.276    -5.255     0.021    -14.60
+   CO3-2           3.069e-06   9.382e-07    -5.513    -6.028    -0.515     -2.18
+   MgCO3           2.263e-06   2.375e-06    -5.645    -5.624     0.021    -17.09
+   KHCO3           1.748e-06   1.756e-06    -5.758    -5.756     0.002     41.03
+   (CO2)2          2.261e-09   2.372e-09    -8.646    -8.625     0.021     68.87
+Ca            1.186e-02
+   Ca+2            1.111e-02   3.530e-03    -1.954    -2.452    -0.498    -17.20
+   CaSO4           7.150e-04   7.304e-04    -3.146    -3.136     0.009      7.22
+   CaHCO3+         3.220e-05   2.428e-05    -4.492    -4.615    -0.123      9.88
+   CaCO3           5.302e-06   5.563e-06    -5.276    -5.255     0.021    -14.60
+   CaOH+           8.772e-09   6.533e-09    -8.057    -8.185    -0.128     (0)  
+   CaHSO4+         7.326e-10   5.456e-10    -9.135    -9.263    -0.128     (0)  
 Cl            1.697e-01
-   Cl-             1.697e-01   1.210e-01    -0.770    -0.917    -0.147     18.47
-   HCl             3.053e-09   3.740e-09    -8.515    -8.427     0.088     (0)  
-H(0)          1.516e-39
-   H2              7.579e-40   7.949e-40   -39.120   -39.100     0.021     28.61
+   Cl-             1.697e-01   1.209e-01    -0.770    -0.918    -0.147     18.47
+   HCl             3.026e-09   3.713e-09    -8.519    -8.430     0.089     (0)  
+H(0)          2.275e-39
+   H2              1.137e-39   1.193e-39   -38.944   -38.923     0.021     28.61
 K             3.173e-03
-   K+              3.120e-03   2.213e-03    -2.506    -2.655    -0.149      9.35
-   KSO4-           5.122e-05   4.172e-05    -4.291    -4.380    -0.089     14.03
-   KHCO3           1.752e-06   1.760e-06    -5.756    -5.754     0.002     41.03
-Mg            8.734e-03
-   Mg+2            7.855e-03   2.674e-03    -2.105    -2.573    -0.468    -20.91
-   MgSO4           7.885e-04   8.675e-04    -3.103    -3.062     0.041     -7.92
-   MgHCO3+         7.783e-05   5.571e-05    -4.109    -4.254    -0.145      5.72
-   Mg(SO4)2-2      9.841e-06   3.541e-06    -5.007    -5.451    -0.444     24.65
-   MgCO3           2.264e-06   2.375e-06    -5.645    -5.624     0.021    -17.09
-   MgOH+           1.410e-07   1.076e-07    -6.851    -6.968    -0.118     (0)  
+   K+              3.111e-03   2.204e-03    -2.507    -2.657    -0.150      9.35
+   KSO4-           6.108e-05   4.975e-05    -4.214    -4.303    -0.089     28.78
+   KHCO3           1.748e-06   1.756e-06    -5.758    -5.756     0.002     41.03
+Mg            8.836e-03
+   Mg+2            7.806e-03   2.652e-03    -2.108    -2.576    -0.469    -20.91
+   MgSO4           9.360e-04   1.030e-03    -3.029    -2.987     0.042     -0.40
+   MgHCO3+         7.738e-05   5.534e-05    -4.111    -4.257    -0.146      5.72
+   Mg(SO4)2-2      1.402e-05   5.035e-06    -4.853    -5.298    -0.445     45.20
+   MgCO3           2.263e-06   2.375e-06    -5.645    -5.624     0.021    -17.09
+   MgOH+           1.409e-07   1.074e-07    -6.851    -6.969    -0.118     (0)  
 Na            1.456e-01
-   Na+             1.426e-01   1.064e-01    -0.846    -0.973    -0.127     -0.92
-   NaSO4-          2.878e-03   2.146e-03    -2.541    -2.668    -0.127     -0.71
-   NaHCO3          1.500e-04   1.650e-04    -3.824    -3.782     0.041     31.73
-O(0)          1.243e-14
-   O2              6.216e-15   6.519e-15   -14.207   -14.186     0.021     30.40
+   Na+             1.436e-01   1.071e-01    -0.843    -0.970    -0.127     -0.92
+   NaSO4-          1.884e-03   1.396e-03    -2.725    -2.855    -0.130     19.24
+   NaHCO3          1.511e-04   1.663e-04    -3.821    -3.779     0.042     31.73
+   Na2SO4          6.984e-08   7.287e-08    -7.156    -7.137     0.018     47.96
+O(0)          5.741e-15
+   O2              2.870e-15   3.012e-15   -14.542   -14.521     0.021     30.40
 S(-2)         0.000e+00
-   HS-             0.000e+00   0.000e+00  -119.940  -120.092    -0.152     21.00
-   H2S             0.000e+00   0.000e+00  -120.218  -120.198     0.021     36.27
-   S-2             0.000e+00   0.000e+00  -125.432  -125.963    -0.531     (0)  
-   (H2S)2          0.000e+00   0.000e+00  -241.694  -241.674     0.021     30.09
+   HS-             0.000e+00   0.000e+00  -119.159  -119.311    -0.153     21.00
+   H2S             0.000e+00   0.000e+00  -119.440  -119.420     0.021     36.27
+   S-2             0.000e+00   0.000e+00  -124.647  -125.179    -0.532     (0)  
+   (H2S)2          0.000e+00   0.000e+00  -240.138  -240.117     0.021     30.09
 S(6)          8.777e-03
-   SO4-2           4.293e-03   1.239e-03    -2.367    -2.907    -0.540     28.43
-   NaSO4-          2.878e-03   2.146e-03    -2.541    -2.668    -0.127     -0.71
-   MgSO4           7.885e-04   8.675e-04    -3.103    -3.062     0.041     -7.92
-   CaSO4           7.475e-04   7.840e-04    -3.126    -3.106     0.021      7.50
-   KSO4-           5.122e-05   4.172e-05    -4.291    -4.380    -0.089     14.03
-   Mg(SO4)2-2      9.841e-06   3.541e-06    -5.007    -5.451    -0.444     24.65
-   HSO4-           1.451e-08   1.081e-08    -7.838    -7.966    -0.128     40.66
-   CaHSO4+         6.206e-10   4.624e-10    -9.207    -9.335    -0.128     (0)  
+   SO4-2           5.153e-03   1.484e-03    -2.288    -2.829    -0.541     15.57
+   NaSO4-          1.884e-03   1.396e-03    -2.725    -2.855    -0.130     19.24
+   MgSO4           9.360e-04   1.030e-03    -3.029    -2.987     0.042     -0.40
+   CaSO4           7.150e-04   7.304e-04    -3.146    -3.136     0.009      7.22
+   KSO4-           6.108e-05   4.975e-05    -4.214    -4.303    -0.089     28.78
+   Mg(SO4)2-2      1.402e-05   5.035e-06    -4.853    -5.298    -0.445     45.20
+   Na2SO4          6.984e-08   7.287e-08    -7.156    -7.137     0.018     47.96
+   HSO4-           1.726e-08   1.286e-08    -7.763    -7.891    -0.128     40.66
+   CaHSO4+         7.326e-10   5.456e-10    -9.135    -9.263    -0.128     (0)  
 Si            2.215e-05
-   H4SiO4          2.209e-05   2.317e-05    -4.656    -4.635     0.021     52.08
-   H3SiO4-         5.321e-08   3.808e-08    -7.274    -7.419    -0.145     28.37
-   H2SiO4-2        9.424e-14   2.887e-14   -13.026   -13.540    -0.514     (0)  
+   H4SiO4          2.209e-05   2.318e-05    -4.656    -4.635     0.021     52.08
+   H3SiO4-         5.362e-08   3.834e-08    -7.271    -7.416    -0.146     28.37
+   H2SiO4-2        9.573e-14   2.926e-14   -13.019   -13.534    -0.515     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
-  Anhydrite        -1.08     -5.36   -4.28  CaSO4
+  Anhydrite        -0.97     -5.28   -4.31  CaSO4
   Aragonite        -0.14     -8.48   -8.34  CaCO3
-  Arcanite         -6.34     -8.22   -1.88  K2SO4
+  Arcanite         -6.26     -8.14   -1.88  K2SO4
   Calcite           0.00     -8.48   -8.48  CaCO3
-  CH4(g)         -120.04   -122.85   -2.80  CH4
+  CH4(g)         -119.34   -122.14   -2.80  CH4
   Chalcedony       -1.08     -4.63   -3.55  SiO2
-  Chrysotile       -6.91     25.29   32.20  Mg3Si2O5(OH)4
-  CO2(g)           -1.97     -3.44   -1.47  CO2
+  Chrysotile       -6.90     25.30   32.20  Mg3Si2O5(OH)4
+  CO2(g)           -1.98     -3.44   -1.47  CO2
   Dolomite          0.00    -17.08  -17.08  CaMg(CO3)2
-  Epsomite         -3.76     -5.50   -1.74  MgSO4:7H2O
-  Gypsum           -0.78     -5.36   -4.58  CaSO4:2H2O
-  H2(g)           -36.00    -39.10   -3.10  H2
+  Epsomite         -3.68     -5.42   -1.74  MgSO4:7H2O
+  Gypsum           -0.74     -5.29   -4.55  CaSO4:2H2O
+  H2(g)           -35.82    -38.92   -3.10  H2
   H2O(g)           -1.51     -0.00    1.50  H2O
-  H2S(g)         -119.20   -127.14   -7.94  H2S
+  H2S(g)         -118.43   -126.36   -7.94  H2S
   Halite           -3.46     -1.89    1.57  NaCl
-  Hexahydrite      -3.93     -5.50   -1.57  MgSO4:6H2O
-  Kieserite        -4.32     -5.48   -1.16  MgSO4:H2O
-  Mirabilite       -3.64     -4.88   -1.24  Na2SO4:10H2O
-  O2(g)           -11.29    -14.19   -2.89  O2
+  Hexahydrite      -3.85     -5.42   -1.57  MgSO4:6H2O
+  Kieserite        -4.25     -5.41   -1.16  MgSO4:H2O
+  Mirabilite       -4.09     -4.79   -0.71  Na2SO4:10H2O
+  O2(g)           -11.63    -14.52   -2.89  O2
   Quartz           -0.65     -4.63   -3.98  SiO2
   Sepiolite        -6.62      9.14   15.76  Mg2Si3O7.5OH:3H2O
   Sepiolite(d)     -9.52      9.14   18.66  Mg2Si3O7.5OH:3H2O
   SiO2(a)          -1.92     -4.63   -2.71  SiO2
-  Sulfur          -89.13    -84.25    4.88  S
+  Sulfur          -88.53    -83.65    4.88  S
   Sylvite          -4.47     -3.57    0.90  KCl
-  Talc             -5.36     16.03   21.40  Mg3Si4O10(OH)2
-  Thenardite       -4.55     -4.85   -0.30  Na2SO4
+  Talc             -5.36     16.04   21.40  Mg3Si4O10(OH)2
+  Thenardite       -5.42     -4.77    0.65  Na2SO4
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -717,13 +723,13 @@ Using pure phase assemblage 2.
                                                       Moles in assemblage
 Phase               SI  log IAP  log K(T, P)   Initial       Final       Delta
 
-Calcite           0.00    -8.48     -8.48    1.000e+01   1.000e+01  -4.587e-05
+Calcite           0.00    -8.48     -8.48    1.000e+01   1.000e+01  -4.599e-05
 
 -----------------------------Solution composition------------------------------
 
 	Elements           Molality       Moles
 
-	C                 3.221e-03   3.220e-03
+	C                 3.221e-03   3.221e-03
 	Ca                4.380e-03   4.380e-03
 	Cl                1.697e-01   1.697e-01
 	K                 3.173e-03   3.173e-03
@@ -734,20 +740,20 @@ Calcite           0.00    -8.48     -8.48    1.000e+01   1.000e+01  -4.587e-05
 
 ----------------------------Description of solution----------------------------
 
-                                       pH  =   7.433      Charge balance
-                                       pe  =  10.542      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  25°C)  = 18314
-                          Density (g/cm³)  =   1.00527
-                               Volume (L)  =   1.00578
-                        Viscosity (mPa s)  =   0.91382
+                                       pH  =   7.432      Charge balance
+                                       pe  =  10.454      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm,  25°C)  = 18311
+                          Density (g/cm³)  =   1.00526
+                               Volume (L)  =   1.00579
+                        Viscosity (mPa s)  =   0.91325
                         Activity of water  =   0.994
-                 Ionic strength (mol/kgw)  =   2.069e-01
+                 Ionic strength (mol/kgw)  =   2.080e-01
                        Mass of water (kg)  =   1.000e+00
-                 Total alkalinity (eq/kg)  =   3.085e-03
+                 Total alkalinity (eq/kg)  =   3.086e-03
                        Total CO2 (mol/kg)  =   3.221e-03
                          Temperature (°C)  =  25.00
                   Electrical balance (eq)  =   2.390e-04
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.07
+ Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.06
                                Iterations  =   3
                                   Total H  = 1.110131e+02
                                   Total O  = 5.554971e+01
@@ -757,101 +763,103 @@ Calcite           0.00    -8.48     -8.48    1.000e+01   1.000e+01  -4.587e-05
                                                Log       Log       Log    mole V
    Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
-   OH-             3.874e-07   2.728e-07    -6.412    -6.564    -0.152     -3.48
-   H+              4.632e-08   3.688e-08    -7.334    -7.433    -0.099      0.00
+   OH-             3.868e-07   2.722e-07    -6.413    -6.565    -0.153     -3.48
+   H+              4.644e-08   3.697e-08    -7.333    -7.432    -0.099      0.00
    H2O             5.551e+01   9.941e-01     1.744    -0.003     0.000     18.07
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -123.204  -123.183     0.021     35.46
+   CH4             0.000e+00   0.000e+00  -122.495  -122.474     0.021     35.46
 C(4)          3.221e-03
-   HCO3-           2.685e-03   1.998e-03    -2.571    -2.699    -0.128     25.15
-   NaHCO3          1.684e-04   1.852e-04    -3.774    -3.732     0.041     31.73
-   MgHCO3+         1.653e-04   1.183e-04    -3.782    -3.927    -0.145      5.72
-   CO2             1.615e-04   1.666e-04    -3.792    -3.778     0.014     34.43
-   CaHCO3+         1.332e-05   1.005e-05    -4.876    -4.998    -0.122      9.88
-   MgCO3           1.170e-05   1.227e-05    -4.932    -4.911     0.021    -17.09
-   CO3-2           8.287e-06   2.540e-06    -5.082    -5.595    -0.514     -2.19
-   CaCO3           5.304e-06   5.563e-06    -5.275    -5.255     0.021    -14.60
-   KHCO3           1.967e-06   1.975e-06    -5.706    -5.704     0.002     41.03
-   (CO2)2          4.860e-10   5.097e-10    -9.313    -9.293     0.021     68.87
+   HCO3-           2.687e-03   1.998e-03    -2.571    -2.699    -0.129     25.15
+   NaHCO3          1.695e-04   1.865e-04    -3.771    -3.729     0.042     31.73
+   MgHCO3+         1.627e-04   1.164e-04    -3.789    -3.934    -0.145      5.72
+   CO2             1.619e-04   1.671e-04    -3.791    -3.777     0.014     34.43
+   CaHCO3+         1.335e-05   1.007e-05    -4.875    -4.997    -0.123      9.88
+   MgCO3           1.148e-05   1.204e-05    -4.940    -4.919     0.021    -17.09
+   CO3-2           8.287e-06   2.535e-06    -5.082    -5.596    -0.514     -2.18
+   CaCO3           5.303e-06   5.563e-06    -5.275    -5.255     0.021    -14.60
+   KHCO3           1.961e-06   1.970e-06    -5.708    -5.706     0.002     41.03
+   (CO2)2          4.884e-10   5.124e-10    -9.311    -9.290     0.021     68.87
 Ca            4.380e-03
-   Ca+2            4.095e-03   1.304e-03    -2.388    -2.885    -0.497    -17.20
-   CaSO4           2.664e-04   2.794e-04    -3.574    -3.554     0.021      7.50
-   CaHCO3+         1.332e-05   1.005e-05    -4.876    -4.998    -0.122      9.88
-   CaCO3           5.304e-06   5.563e-06    -5.275    -5.255     0.021    -14.60
-   CaOH+           7.828e-09   5.832e-09    -8.106    -8.234    -0.128     (0)  
-   CaHSO4+         9.093e-11   6.775e-11   -10.041   -10.169    -0.128     (0)  
+   Ca+2            4.108e-03   1.306e-03    -2.386    -2.884    -0.498    -17.20
+   CaSO4           2.534e-04   2.589e-04    -3.596    -3.587     0.009      7.22
+   CaHCO3+         1.335e-05   1.007e-05    -4.875    -4.997    -0.123      9.88
+   CaCO3           5.303e-06   5.563e-06    -5.275    -5.255     0.021    -14.60
+   CaOH+           7.826e-09   5.830e-09    -8.106    -8.234    -0.128     (0)  
+   CaHSO4+         1.076e-10   8.018e-11    -9.968   -10.096    -0.128     (0)  
 Cl            1.697e-01
-   Cl-             1.697e-01   1.210e-01    -0.770    -0.917    -0.147     18.47
-   HCl             1.255e-09   1.538e-09    -8.901    -8.813     0.088     (0)  
-H(0)          1.514e-39
-   H2              7.572e-40   7.942e-40   -39.121   -39.100     0.021     28.61
+   Cl-             1.697e-01   1.209e-01    -0.770    -0.917    -0.147     18.47
+   HCl             1.256e-09   1.540e-09    -8.901    -8.812     0.089     (0)  
+H(0)          2.275e-39
+   H2              1.138e-39   1.194e-39   -38.944   -38.923     0.021     28.61
 K             3.173e-03
-   K+              3.122e-03   2.214e-03    -2.506    -2.655    -0.149      9.35
-   KSO4-           4.984e-05   4.060e-05    -4.302    -4.392    -0.089     14.03
-   KHCO3           1.967e-06   1.975e-06    -5.706    -5.704     0.002     41.03
+   K+              3.113e-03   2.206e-03    -2.507    -2.656    -0.149      9.35
+   KSO4-           5.855e-05   4.770e-05    -4.232    -4.322    -0.089     28.76
+   KHCO3           1.961e-06   1.970e-06    -5.708    -5.706     0.002     41.03
 Mg            1.652e-02
-   Mg+2            1.487e-02   5.063e-03    -1.828    -2.296    -0.468    -20.91
-   MgSO4           1.452e-03   1.598e-03    -2.838    -2.797     0.041     -7.92
-   MgHCO3+         1.653e-04   1.183e-04    -3.782    -3.927    -0.145      5.72
-   Mg(SO4)2-2      1.762e-05   6.342e-06    -4.754    -5.198    -0.444     24.64
-   MgCO3           1.170e-05   1.227e-05    -4.932    -4.911     0.021    -17.09
-   MgOH+           6.496e-07   4.954e-07    -6.187    -6.305    -0.118     (0)  
+   Mg+2            1.464e-02   4.977e-03    -1.834    -2.303    -0.469    -20.91
+   MgSO4           1.682e-03   1.852e-03    -2.774    -2.732     0.042     -0.40
+   MgHCO3+         1.627e-04   1.164e-04    -3.789    -3.934    -0.145      5.72
+   Mg(SO4)2-2      2.411e-05   8.664e-06    -4.618    -5.062    -0.444     45.19
+   MgCO3           1.148e-05   1.204e-05    -4.940    -4.919     0.021    -17.09
+   MgOH+           6.375e-07   4.860e-07    -6.196    -6.313    -0.118     (0)  
 Na            1.456e-01
-   Na+             1.427e-01   1.064e-01    -0.846    -0.973    -0.127     -0.92
-   NaSO4-          2.800e-03   2.088e-03    -2.553    -2.680    -0.127     -0.72
-   NaHCO3          1.684e-04   1.852e-04    -3.774    -3.732     0.041     31.73
-O(0)          1.246e-14
-   O2              6.228e-15   6.532e-15   -14.206   -14.185     0.021     30.40
+   Na+             1.437e-01   1.072e-01    -0.843    -0.970    -0.127     -0.92
+   NaSO4-          1.805e-03   1.337e-03    -2.743    -2.874    -0.130     19.24
+   NaHCO3          1.695e-04   1.865e-04    -3.771    -3.729     0.042     31.73
+   Na2SO4          6.697e-08   6.987e-08    -7.174    -7.156     0.018     47.96
+O(0)          5.739e-15
+   O2              2.869e-15   3.010e-15   -14.542   -14.521     0.021     30.40
 S(-2)         0.000e+00
-   HS-             0.000e+00   0.000e+00  -120.340  -120.492    -0.152     21.00
-   H2S             0.000e+00   0.000e+00  -121.004  -120.984     0.021     36.27
-   S-2             0.000e+00   0.000e+00  -125.446  -125.977    -0.531     (0)  
-   (H2S)2          0.000e+00   0.000e+00  -243.266  -243.245     0.021     30.09
+   HS-             0.000e+00   0.000e+00  -119.559  -119.712    -0.153     21.00
+   H2S             0.000e+00   0.000e+00  -120.223  -120.203     0.021     36.27
+   S-2             0.000e+00   0.000e+00  -124.666  -125.198    -0.532     (0)  
+   (H2S)2          0.000e+00   0.000e+00  -241.704  -241.683     0.021     30.09
 S(6)          8.777e-03
-   SO4-2           4.174e-03   1.205e-03    -2.379    -2.919    -0.539     28.43
-   NaSO4-          2.800e-03   2.088e-03    -2.553    -2.680    -0.127     -0.72
-   MgSO4           1.452e-03   1.598e-03    -2.838    -2.797     0.041     -7.92
-   CaSO4           2.664e-04   2.794e-04    -3.574    -3.554     0.021      7.50
-   KSO4-           4.984e-05   4.060e-05    -4.302    -4.392    -0.089     14.03
-   Mg(SO4)2-2      1.762e-05   6.342e-06    -4.754    -5.198    -0.444     24.64
-   HSO4-           5.801e-09   4.322e-09    -8.237    -8.364    -0.128     40.66
-   CaHSO4+         9.093e-11   6.775e-11   -10.041   -10.169    -0.128     (0)  
+   SO4-2           4.930e-03   1.421e-03    -2.307    -2.847    -0.540     15.57
+   NaSO4-          1.805e-03   1.337e-03    -2.743    -2.874    -0.130     19.24
+   MgSO4           1.682e-03   1.852e-03    -2.774    -2.732     0.042     -0.40
+   CaSO4           2.534e-04   2.589e-04    -3.596    -3.587     0.009      7.22
+   KSO4-           5.855e-05   4.770e-05    -4.232    -4.322    -0.089     28.76
+   Mg(SO4)2-2      2.411e-05   8.664e-06    -4.618    -5.062    -0.444     45.19
+   Na2SO4          6.697e-08   6.987e-08    -7.174    -7.156     0.018     47.96
+   HSO4-           6.855e-09   5.106e-09    -8.164    -8.292    -0.128     40.66
+   CaHSO4+         1.076e-10   8.018e-11    -9.968   -10.096    -0.128     (0)  
 Si            2.215e-05
-   H4SiO4          2.202e-05   2.309e-05    -4.657    -4.637     0.021     52.08
-   H3SiO4-         1.290e-07   9.232e-08    -6.890    -7.035    -0.145     28.37
-   H2SiO4-2        5.555e-13   1.703e-13   -12.255   -12.769    -0.514     (0)  
+   H4SiO4          2.202e-05   2.310e-05    -4.657    -4.636     0.021     52.08
+   H3SiO4-         1.288e-07   9.214e-08    -6.890    -7.036    -0.145     28.37
+   H2SiO4-2        5.542e-13   1.696e-13   -12.256   -12.771    -0.514     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
-  Anhydrite        -1.53     -5.80   -4.28  CaSO4
+  Anhydrite        -1.42     -5.73   -4.31  CaSO4
   Aragonite        -0.14     -8.48   -8.34  CaCO3
-  Arcanite         -6.35     -8.23   -1.88  K2SO4
+  Arcanite         -6.28     -8.16   -1.88  K2SO4
   Calcite           0.00     -8.48   -8.48  CaCO3
-  CH4(g)         -120.38   -123.18   -2.80  CH4
+  CH4(g)         -119.67   -122.47   -2.80  CH4
   Chalcedony       -1.08     -4.63   -3.55  SiO2
-  Chrysotile       -3.76     28.44   32.20  Mg3Si2O5(OH)4
+  Chrysotile       -3.79     28.41   32.20  Mg3Si2O5(OH)4
   CO2(g)           -2.31     -3.78   -1.47  CO2
-  Dolomite          0.71    -16.37  -17.08  CaMg(CO3)2
-  Epsomite         -3.49     -5.23   -1.74  MgSO4:7H2O
-  Gypsum           -1.23     -5.81   -4.58  CaSO4:2H2O
-  H2(g)           -36.00    -39.10   -3.10  H2
+  Dolomite          0.71    -16.38  -17.08  CaMg(CO3)2
+  Epsomite         -3.43     -5.17   -1.74  MgSO4:7H2O
+  Gypsum           -1.19     -5.74   -4.55  CaSO4:2H2O
+  H2(g)           -35.82    -38.92   -3.10  H2
   H2O(g)           -1.51     -0.00    1.50  H2O
-  H2S(g)         -119.99   -127.93   -7.94  H2S
+  H2S(g)         -119.21   -127.14   -7.94  H2S
   Halite           -3.46     -1.89    1.57  NaCl
-  Hexahydrite      -3.66     -5.23   -1.57  MgSO4:6H2O
-  Kieserite        -4.06     -5.22   -1.16  MgSO4:H2O
-  Mirabilite       -3.65     -4.89   -1.24  Na2SO4:10H2O
-  O2(g)           -11.29    -14.18   -2.89  O2
+  Hexahydrite      -3.60     -5.17   -1.57  MgSO4:6H2O
+  Kieserite        -3.99     -5.15   -1.16  MgSO4:H2O
+  Mirabilite       -4.11     -4.81   -0.71  Na2SO4:10H2O
+  O2(g)           -11.63    -14.52   -2.89  O2
   Quartz           -0.65     -4.63   -3.98  SiO2
-  Sepiolite        -4.53     11.23   15.76  Mg2Si3O7.5OH:3H2O
-  Sepiolite(d)     -7.43     11.23   18.66  Mg2Si3O7.5OH:3H2O
+  Sepiolite        -4.55     11.21   15.76  Mg2Si3O7.5OH:3H2O
+  Sepiolite(d)     -7.45     11.21   18.66  Mg2Si3O7.5OH:3H2O
   SiO2(a)          -1.92     -4.63   -2.71  SiO2
-  Sulfur          -89.92    -85.03    4.88  S
+  Sulfur          -89.31    -84.43    4.88  S
   Sylvite          -4.47     -3.57    0.90  KCl
-  Talc             -2.22     19.18   21.40  Mg3Si4O10(OH)2
-  Thenardite       -4.56     -4.86   -0.30  Na2SO4
+  Talc             -2.25     19.15   21.40  Mg3Si4O10(OH)2
+  Thenardite       -5.44     -4.79    0.65  Na2SO4
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
diff --git a/ex4.out b/ex4.out
index d9683df9..1b7b5666 100644
--- a/ex4.out
+++ b/ex4.out
@@ -75,7 +75,7 @@ Initial solution 1.	Precipitation from Central Oklahoma
                                Volume (L)  =   1.00297
                         Viscosity (mPa s)  =   0.89009
                         Activity of water  =   1.000
-                 Ionic strength (mol/kgw)  =   8.839e-05
+                 Ionic strength (mol/kgw)  =   8.841e-05
                        Mass of water (kg)  =   1.000e+00
                  Total alkalinity (eq/kg)  =  -3.185e-05
                        Total CO2 (mol/kg)  =   1.091e-05
@@ -103,21 +103,21 @@ Initial solution 1.	Precipitation from Central Oklahoma
 C(4)          1.091e-05
    CO2             1.076e-05   1.076e-05    -4.968    -4.968     0.000     34.43
    HCO3-           1.530e-07   1.513e-07    -6.815    -6.820    -0.005     24.56
-   CaHCO3+         5.402e-12   5.344e-12   -11.267   -11.272    -0.005      9.65
+   CaHCO3+         5.404e-12   5.346e-12   -11.267   -11.272    -0.005      9.65
    MgHCO3+         3.022e-12   2.989e-12   -11.520   -11.524    -0.005      5.46
    (CO2)2          2.125e-12   2.125e-12   -11.673   -11.673     0.000     68.87
-   NaHCO3          7.995e-13   7.995e-13   -12.097   -12.097     0.000     31.73
+   NaHCO3          7.996e-13   7.996e-13   -12.097   -12.097     0.000     31.73
    CO3-2           2.344e-13   2.244e-13   -12.630   -12.649    -0.019     -4.02
    KHCO3           6.155e-14   6.155e-14   -13.211   -13.211     0.000     41.03
-   CaCO3           3.451e-15   3.451e-15   -14.462   -14.462     0.000    -14.60
-   MgCO3           3.616e-16   3.616e-16   -15.442   -15.442     0.000    -17.09
+   CaCO3           3.453e-15   3.453e-15   -14.462   -14.462     0.000    -14.60
+   MgCO3           3.615e-16   3.616e-16   -15.442   -15.442     0.000    -17.09
 Ca            9.581e-06
-   Ca+2            9.560e-06   9.153e-06    -5.020    -5.038    -0.019    -18.22
-   CaSO4           2.098e-08   2.098e-08    -7.678    -7.678     0.000      7.50
-   CaHCO3+         5.402e-12   5.344e-12   -11.267   -11.272    -0.005      9.65
-   CaHSO4+         4.408e-12   4.361e-12   -11.356   -11.360    -0.005     (0)  
-   CaOH+           4.856e-14   4.804e-14   -13.314   -13.318    -0.005     (0)  
-   CaCO3           3.451e-15   3.451e-15   -14.462   -14.462     0.000    -14.60
+   Ca+2            9.564e-06   9.158e-06    -5.019    -5.038    -0.019    -18.22
+   CaSO4           1.647e-08   1.647e-08    -7.783    -7.783     0.000      7.22
+   CaHCO3+         5.404e-12   5.346e-12   -11.267   -11.272    -0.005      9.65
+   CaHSO4+         4.412e-12   4.364e-12   -11.355   -11.360    -0.005     (0)  
+   CaOH+           4.859e-14   4.806e-14   -13.313   -13.318    -0.005     (0)  
+   CaCO3           3.453e-15   3.453e-15   -14.462   -14.462     0.000    -14.60
 Cl            6.657e-06
    Cl-             6.657e-06   6.584e-06    -5.177    -5.181    -0.005     18.05
    HCl             7.172e-11   7.173e-11   -10.144   -10.144     0.000     (0)  
@@ -125,60 +125,62 @@ H(0)          1.416e-20
    H2              7.079e-21   7.079e-21   -20.150   -20.150     0.000     28.61
 K             9.207e-07
    K+              9.205e-07   9.105e-07    -6.036    -6.041    -0.005      8.99
-   KSO4-           1.805e-10   1.786e-10    -9.744    -9.748    -0.005     14.12
+   KSO4-           1.806e-10   1.786e-10    -9.743    -9.748    -0.005     17.26
    KHCO3           6.155e-14   6.155e-14   -13.211   -13.211     0.000     41.03
 Mg            1.769e-06
    Mg+2            1.763e-06   1.688e-06    -5.754    -5.773    -0.019    -21.90
-   MgSO4           5.696e-09   5.697e-09    -8.244    -8.244     0.000     -7.92
+   MgSO4           5.698e-09   5.699e-09    -8.244    -8.244     0.000     -0.40
    MgHCO3+         3.022e-12   2.989e-12   -11.520   -11.524    -0.005      5.46
-   Mg(SO4)2-2      2.525e-13   2.418e-13   -12.598   -12.616    -0.019    -15.61
+   Mg(SO4)2-2      2.527e-13   2.420e-13   -12.597   -12.616    -0.019     30.61
    MgOH+           1.959e-13   1.938e-13   -12.708   -12.713    -0.005     (0)  
-   MgCO3           3.616e-16   3.616e-16   -15.442   -15.442     0.000    -17.09
+   MgCO3           3.615e-16   3.616e-16   -15.442   -15.442     0.000    -17.09
 N(-3)         1.485e-05
    NH4+            1.485e-05   1.468e-05    -4.828    -4.833    -0.005     17.87
-   NH4SO4-         3.118e-09   3.084e-09    -8.506    -8.511    -0.005    -14.54
+   NH4SO4-         3.614e-09   3.574e-09    -8.442    -8.447    -0.005     26.75
    NH3             2.646e-10   2.646e-10    -9.577    -9.577     0.000     24.42
 N(5)          1.692e-05
    NO3-            1.692e-05   1.674e-05    -4.772    -4.776    -0.005     29.47
 Na            6.133e-06
-   Na+             6.132e-06   6.065e-06    -5.212    -5.217    -0.005     -1.51
-   NaSO4-          1.286e-09   1.273e-09    -8.891    -8.895    -0.005    -24.48
-   NaHCO3          7.995e-13   7.995e-13   -12.097   -12.097     0.000     31.73
+   Na+             6.132e-06   6.066e-06    -5.212    -5.217    -0.005     -1.51
+   NaSO4-          6.946e-10   6.870e-10    -9.158    -9.163    -0.005     16.47
+   NaHCO3          7.996e-13   7.996e-13   -12.097   -12.097     0.000     31.73
+   Na2SO4          2.032e-18   2.032e-18   -17.692   -17.692     0.000     47.96
 O(0)          0.000e+00
-   O2              0.000e+00   0.000e+00   -52.080   -52.080     0.000     30.40
+   O2              0.000e+00   0.000e+00   -52.063   -52.063     0.000     30.40
 S(6)          1.353e-05
-   SO4-2           1.346e-05   1.289e-05    -4.871    -4.890    -0.019     14.77
-   HSO4-           4.006e-08   3.963e-08    -7.397    -7.402    -0.005     40.26
-   CaSO4           2.098e-08   2.098e-08    -7.678    -7.678     0.000      7.50
-   MgSO4           5.696e-09   5.697e-09    -8.244    -8.244     0.000     -7.92
-   NH4SO4-         3.118e-09   3.084e-09    -8.506    -8.511    -0.005    -14.54
-   NaSO4-          1.286e-09   1.273e-09    -8.891    -8.895    -0.005    -24.48
-   KSO4-           1.805e-10   1.786e-10    -9.744    -9.748    -0.005     14.12
-   CaHSO4+         4.408e-12   4.361e-12   -11.356   -11.360    -0.005     (0)  
-   Mg(SO4)2-2      2.525e-13   2.418e-13   -12.598   -12.616    -0.019    -15.61
+   SO4-2           1.347e-05   1.289e-05    -4.871    -4.890    -0.019     14.47
+   HSO4-           4.007e-08   3.964e-08    -7.397    -7.402    -0.005     40.26
+   CaSO4           1.647e-08   1.647e-08    -7.783    -7.783     0.000      7.22
+   MgSO4           5.698e-09   5.699e-09    -8.244    -8.244     0.000     -0.40
+   NH4SO4-         3.614e-09   3.574e-09    -8.442    -8.447    -0.005     26.75
+   NaSO4-          6.946e-10   6.870e-10    -9.158    -9.163    -0.005     16.47
+   KSO4-           1.806e-10   1.786e-10    -9.743    -9.748    -0.005     17.26
+   CaHSO4+         4.412e-12   4.364e-12   -11.355   -11.360    -0.005     (0)  
+   Mg(SO4)2-2      2.527e-13   2.420e-13   -12.597   -12.616    -0.019     30.61
+   Na2SO4          2.032e-18   2.032e-18   -17.692   -17.692     0.000     47.96
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
-  Anhydrite        -5.65     -9.93   -4.28  CaSO4
+  Anhydrite        -5.61     -9.93   -4.31  CaSO4
   Aragonite        -9.35    -17.69   -8.34  CaCO3
   Arcanite        -15.09    -16.97   -1.88  K2SO4
   Calcite          -9.21    -17.69   -8.48  CaCO3
   CO2(g)           -3.50     -4.97   -1.47  CO2	 Pressure   0.0 atm, phi 1.000
   Dolomite        -19.02    -36.11  -17.08  CaMg(CO3)2
   Epsomite         -8.92    -10.66   -1.74  MgSO4:7H2O
-  Gypsum           -5.35     -9.93   -4.58  CaSO4:2H2O
+  Gypsum           -5.38     -9.93   -4.55  CaSO4:2H2O
   H2(g)           -17.05    -20.15   -3.10  H2
   H2O(g)           -1.50     -0.00    1.50  H2O
   Halite          -11.97    -10.40    1.57  NaCl
   Hexahydrite      -9.10    -10.66   -1.57  MgSO4:6H2O
   Kieserite        -9.50    -10.66   -1.16  MgSO4:H2O
-  Mirabilite      -14.08    -15.32   -1.24  Na2SO4:10H2O
+  Mirabilite      -14.62    -15.32   -0.71  Na2SO4:10H2O
   NH3(g)          -11.37     -9.58    1.80  NH3
-  O2(g)           -49.19    -52.08   -2.89  O2
+  O2(g)           -49.17    -52.06   -2.89  O2
   Sylvite         -12.12    -11.22    0.90  KCl
-  Thenardite      -15.02    -15.32   -0.30  Na2SO4
+  Thenardite      -15.97    -15.32    0.65  Na2SO4
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -226,15 +228,15 @@ Reaction 1.
       Specific Conductance (µS/cm,  25°C)  = 292
                           Density (g/cm³)  =   0.99709
                                Volume (L)  =   0.05017
-                        Viscosity (mPa s)  =   0.89048
+                        Viscosity (mPa s)  =   0.89046
                         Activity of water  =   1.000
-                 Ionic strength (mol/kgw)  =   1.529e-03
+                 Ionic strength (mol/kgw)  =   1.534e-03
                        Mass of water (kg)  =   5.002e-02
                  Total alkalinity (eq/kg)  =  -7.555e-04
                        Total CO2 (mol/kg)  =   2.182e-04
                          Temperature (°C)  =  25.00
                   Electrical balance (eq)  =   2.581e-05
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  24.29
+ Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  24.23
                                Iterations  =  32
                                   Total H  = 5.552525e+00
                                   Total O  = 2.776344e+00
@@ -244,103 +246,105 @@ Reaction 1.
                                                Log       Log       Log    mole V
    Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
-   H+              7.406e-04   7.107e-04    -3.130    -3.148    -0.018      0.00
+   H+              7.405e-04   7.106e-04    -3.130    -3.148    -0.018      0.00
    OH-             1.488e-11   1.424e-11   -10.827   -10.846    -0.019     -4.10
    H2O             5.551e+01   1.000e+00     1.744    -0.000     0.000     18.07
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -136.694  -136.693     0.000     35.46
+   CH4             0.000e+00   0.000e+00  -136.693  -136.693     0.000     35.46
 C(4)          2.182e-04
    CO2             2.180e-04   2.181e-04    -3.661    -3.661     0.000     34.43
    HCO3-           1.425e-07   1.365e-07    -6.846    -6.865    -0.019     24.59
    (CO2)2          8.728e-10   8.731e-10    -9.059    -9.059     0.000     68.87
-   CaHCO3+         8.591e-11   8.233e-11   -10.066   -10.084    -0.019      9.68
-   MgHCO3+         4.754e-11   4.551e-11   -10.323   -10.342    -0.019      5.48
-   NaHCO3          1.390e-11   1.391e-11   -10.857   -10.857     0.000     31.73
+   CaHCO3+         8.646e-11   8.285e-11   -10.063   -10.082    -0.019      9.68
+   MgHCO3+         4.753e-11   4.549e-11   -10.323   -10.342    -0.019      5.48
+   NaHCO3          1.392e-11   1.393e-11   -10.856   -10.856     0.000     31.73
    KHCO3           1.071e-12   1.071e-12   -11.970   -11.970     0.000     41.03
-   CO3-2           1.069e-14   9.006e-15   -13.971   -14.045    -0.075     -3.90
-   CaCO3           2.365e-15   2.366e-15   -14.626   -14.626     0.000    -14.60
+   CO3-2           1.070e-14   9.009e-15   -13.971   -14.045    -0.075     -3.90
+   CaCO3           2.380e-15   2.381e-15   -14.623   -14.623     0.000    -14.60
    MgCO3           2.448e-16   2.449e-16   -15.611   -15.611     0.000    -17.09
 Ca            1.916e-04
-   Ca+2            1.857e-04   1.564e-04    -3.731    -3.806    -0.075    -18.12
-   CaSO4           5.792e-06   5.795e-06    -5.237    -5.237     0.000      7.50
-   CaHSO4+         2.828e-08   2.707e-08    -7.549    -7.568    -0.019     (0)  
-   CaHCO3+         8.591e-11   8.233e-11   -10.066   -10.084    -0.019      9.68
-   CaOH+           3.814e-14   3.651e-14   -13.419   -13.438    -0.019     (0)  
-   CaCO3           2.365e-15   2.366e-15   -14.626   -14.626     0.000    -14.60
+   Ca+2            1.869e-04   1.573e-04    -3.728    -3.803    -0.075    -18.12
+   CaSO4           4.595e-06   4.596e-06    -5.338    -5.338     0.000      7.22
+   CaHSO4+         2.859e-08   2.737e-08    -7.544    -7.563    -0.019     (0)  
+   CaHCO3+         8.646e-11   8.285e-11   -10.063   -10.082    -0.019      9.68
+   CaOH+           3.839e-14   3.675e-14   -13.416   -13.435    -0.019     (0)  
+   CaCO3           2.380e-15   2.381e-15   -14.623   -14.623     0.000    -14.60
 Cl            1.331e-04
-   Cl-             1.331e-04   1.274e-04    -3.876    -3.895    -0.019     18.08
-   HCl             3.113e-08   3.118e-08    -7.507    -7.506     0.001     (0)  
+   Cl-             1.331e-04   1.273e-04    -3.876    -3.895    -0.019     18.08
+   HCl             3.113e-08   3.117e-08    -7.507    -7.506     0.001     (0)  
 H(0)          0.000e+00
    H2              0.000e+00   0.000e+00   -42.506   -42.506     0.000     28.61
 K             1.841e-05
    K+              1.835e-05   1.756e-05    -4.736    -4.755    -0.019      9.02
-   KSO4-           5.808e-08   5.568e-08    -7.236    -7.254    -0.018     14.15
+   KSO4-           5.837e-08   5.595e-08    -7.234    -7.252    -0.018     18.64
    KHCO3           1.071e-12   1.071e-12   -11.970   -11.970     0.000     41.03
 Mg            3.536e-05
-   Mg+2            3.381e-05   2.850e-05    -4.471    -4.545    -0.074    -21.80
-   MgSO4           1.554e-06   1.555e-06    -5.809    -5.808     0.000     -7.92
-   Mg(SO4)2-2      1.263e-09   1.067e-09    -8.899    -8.972    -0.073     -2.63
-   MgHCO3+         4.754e-11   4.551e-11   -10.323   -10.342    -0.019      5.48
-   MgOH+           1.519e-13   1.456e-13   -12.819   -12.837    -0.018     (0)  
+   Mg+2            3.380e-05   2.848e-05    -4.471    -4.545    -0.074    -21.80
+   MgSO4           1.561e-06   1.562e-06    -5.807    -5.806     0.000     -0.40
+   Mg(SO4)2-2      1.275e-09   1.077e-09    -8.894    -8.968    -0.073     34.56
+   MgHCO3+         4.753e-11   4.549e-11   -10.323   -10.342    -0.019      5.48
+   MgOH+           1.518e-13   1.455e-13   -12.819   -12.837    -0.018     (0)  
    MgCO3           2.448e-16   2.449e-16   -15.611   -15.611     0.000    -17.09
 N(-3)         0.000e+00
    NH4+            0.000e+00   0.000e+00   -48.437   -48.457    -0.019     17.90
-   NH4SO4-         0.000e+00   0.000e+00   -50.906   -50.926    -0.019     -5.79
+   NH4SO4-         0.000e+00   0.000e+00   -50.841   -50.860    -0.019     27.97
    NH3             0.000e+00   0.000e+00   -54.553   -54.553     0.000     24.42
 N(0)          4.751e-04
    N2              2.375e-04   2.376e-04    -3.624    -3.624     0.000     29.29
-N(3)          2.623e-15
-   NO2-            2.623e-15   2.510e-15   -14.581   -14.600    -0.019     24.97
+N(3)          2.624e-15
+   NO2-            2.624e-15   2.510e-15   -14.581   -14.600    -0.019     24.97
 N(5)          1.601e-04
    NO3-            1.601e-04   1.532e-04    -3.796    -3.815    -0.019     29.50
 Na            1.226e-04
-   Na+             1.222e-04   1.170e-04    -3.913    -3.932    -0.019     -1.47
-   NaSO4-          4.143e-07   3.969e-07    -6.383    -6.401    -0.019    -20.09
-   NaHCO3          1.390e-11   1.391e-11   -10.857   -10.857     0.000     31.73
-O(0)          8.552e-08
-   O2              4.276e-08   4.278e-08    -7.369    -7.369     0.000     30.40
+   Na+             1.224e-04   1.172e-04    -3.912    -3.931    -0.019     -1.47
+   NaSO4-          2.252e-07   2.156e-07    -6.647    -6.666    -0.019     16.63
+   NaHCO3          1.392e-11   1.393e-11   -10.856   -10.856     0.000     31.73
+   Na2SO4          1.232e-14   1.232e-14   -13.910   -13.909     0.000     47.96
+O(0)          8.901e-08
+   O2              4.450e-08   4.452e-08    -7.352    -7.351     0.000     30.40
 S(-2)         0.000e+00
-   H2S             0.000e+00   0.000e+00  -126.809  -126.808     0.000     36.27
-   HS-             0.000e+00   0.000e+00  -130.583  -130.602    -0.019     20.61
-   S-2             0.000e+00   0.000e+00  -140.297  -140.372    -0.075     (0)  
-   (H2S)2          0.000e+00   0.000e+00  -254.895  -254.895     0.000     30.09
+   H2S             0.000e+00   0.000e+00  -126.806  -126.806     0.000     36.27
+   HS-             0.000e+00   0.000e+00  -130.580  -130.600    -0.019     20.61
+   S-2             0.000e+00   0.000e+00  -140.294  -140.369    -0.075     (0)  
+   (H2S)2          0.000e+00   0.000e+00  -254.891  -254.891     0.000     30.09
 S(6)          2.706e-04
-   SO4-2           2.477e-04   2.084e-04    -3.606    -3.681    -0.075     15.86
-   HSO4-           1.504e-05   1.440e-05    -4.823    -4.842    -0.019     40.28
-   CaSO4           5.792e-06   5.795e-06    -5.237    -5.237     0.000      7.50
-   MgSO4           1.554e-06   1.555e-06    -5.809    -5.808     0.000     -7.92
-   NaSO4-          4.143e-07   3.969e-07    -6.383    -6.401    -0.019    -20.09
-   KSO4-           5.808e-08   5.568e-08    -7.236    -7.254    -0.018     14.15
-   CaHSO4+         2.828e-08   2.707e-08    -7.549    -7.568    -0.019     (0)  
-   Mg(SO4)2-2      1.263e-09   1.067e-09    -8.899    -8.972    -0.073     -2.63
-   NH4SO4-         0.000e+00   0.000e+00   -50.906   -50.926    -0.019     -5.79
+   SO4-2           2.490e-04   2.094e-04    -3.604    -3.679    -0.075     14.55
+   HSO4-           1.511e-05   1.447e-05    -4.821    -4.840    -0.019     40.28
+   CaSO4           4.595e-06   4.596e-06    -5.338    -5.338     0.000      7.22
+   MgSO4           1.561e-06   1.562e-06    -5.807    -5.806     0.000     -0.40
+   NaSO4-          2.252e-07   2.156e-07    -6.647    -6.666    -0.019     16.63
+   KSO4-           5.837e-08   5.595e-08    -7.234    -7.252    -0.018     18.64
+   CaHSO4+         2.859e-08   2.737e-08    -7.544    -7.563    -0.019     (0)  
+   Mg(SO4)2-2      1.275e-09   1.077e-09    -8.894    -8.968    -0.073     34.56
+   Na2SO4          1.232e-14   1.232e-14   -13.910   -13.909     0.000     47.96
+   NH4SO4-         0.000e+00   0.000e+00   -50.841   -50.860    -0.019     27.97
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
-  Anhydrite        -3.21     -7.49   -4.28  CaSO4
-  Aragonite        -9.52    -17.85   -8.34  CaCO3
+  Anhydrite        -3.17     -7.48   -4.31  CaSO4
+  Aragonite        -9.51    -17.85   -8.34  CaCO3
   Arcanite        -11.31    -13.19   -1.88  K2SO4
   Calcite          -9.37    -17.85   -8.48  CaCO3
   CH4(g)         -133.89   -136.69   -2.80  CH4
   CO2(g)           -2.19     -3.66   -1.47  CO2
   Dolomite        -19.36    -36.44  -17.08  CaMg(CO3)2
-  Epsomite         -6.49     -8.23   -1.74  MgSO4:7H2O
-  Gypsum           -2.90     -7.49   -4.58  CaSO4:2H2O
+  Epsomite         -6.49     -8.22   -1.74  MgSO4:7H2O
+  Gypsum           -2.93     -7.48   -4.55  CaSO4:2H2O
   H2(g)           -39.40    -42.51   -3.10  H2
   H2O(g)           -1.50     -0.00    1.50  H2O
   H2S(g)         -125.81   -133.75   -7.94  H2S
   Halite           -9.40     -7.83    1.57  NaCl
-  Hexahydrite      -6.66     -8.23   -1.57  MgSO4:6H2O
-  Kieserite        -7.06     -8.23   -1.16  MgSO4:H2O
-  Mirabilite      -10.30    -11.54   -1.24  Na2SO4:10H2O
+  Hexahydrite      -6.66     -8.22   -1.57  MgSO4:6H2O
+  Kieserite        -7.06     -8.22   -1.16  MgSO4:H2O
+  Mirabilite      -10.84    -11.54   -0.71  Na2SO4:10H2O
   N2(g)            -0.45     -3.62   -3.18  N2
   NH3(g)          -56.35    -54.55    1.80  NH3
-  O2(g)            -4.48     -7.37   -2.89  O2
+  O2(g)            -4.46     -7.35   -2.89  O2
   Sulfur          -92.33    -87.45    4.88  S
   Sylvite          -9.55     -8.65    0.90  KCl
-  Thenardite      -11.24    -11.54   -0.30  Na2SO4
+  Thenardite      -12.19    -11.54    0.65  Na2SO4
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -396,15 +400,15 @@ Mixture 1.
       Specific Conductance (µS/cm,  25°C)  = 292
                           Density (g/cm³)  =   0.99709
                                Volume (L)  =   1.00332
-                        Viscosity (mPa s)  =   0.89048
+                        Viscosity (mPa s)  =   0.89046
                         Activity of water  =   1.000
-                 Ionic strength (mol/kgw)  =   1.529e-03
+                 Ionic strength (mol/kgw)  =   1.534e-03
                        Mass of water (kg)  =   1.000e+00
                  Total alkalinity (eq/kg)  =  -7.555e-04
                        Total CO2 (mol/kg)  =   2.182e-04
                          Temperature (°C)  =  25.00
                   Electrical balance (eq)  =   5.162e-04
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  24.29
+ Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  24.23
                                Iterations  =   0
                                   Total H  = 1.110505e+02
                                   Total O  = 5.552687e+01
@@ -414,103 +418,105 @@ Mixture 1.
                                                Log       Log       Log    mole V
    Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
-   H+              7.406e-04   7.107e-04    -3.130    -3.148    -0.018      0.00
+   H+              7.405e-04   7.106e-04    -3.130    -3.148    -0.018      0.00
    OH-             1.488e-11   1.424e-11   -10.827   -10.846    -0.019     -4.10
    H2O             5.551e+01   1.000e+00     1.744    -0.000     0.000     18.07
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -136.694  -136.693     0.000     35.46
+   CH4             0.000e+00   0.000e+00  -136.693  -136.693     0.000     35.46
 C(4)          2.182e-04
    CO2             2.180e-04   2.181e-04    -3.661    -3.661     0.000     34.43
    HCO3-           1.425e-07   1.365e-07    -6.846    -6.865    -0.019     24.59
    (CO2)2          8.728e-10   8.731e-10    -9.059    -9.059     0.000     68.87
-   CaHCO3+         8.591e-11   8.233e-11   -10.066   -10.084    -0.019      9.68
-   MgHCO3+         4.754e-11   4.551e-11   -10.323   -10.342    -0.019      5.48
-   NaHCO3          1.390e-11   1.391e-11   -10.857   -10.857     0.000     31.73
+   CaHCO3+         8.646e-11   8.285e-11   -10.063   -10.082    -0.019      9.68
+   MgHCO3+         4.753e-11   4.549e-11   -10.323   -10.342    -0.019      5.48
+   NaHCO3          1.392e-11   1.393e-11   -10.856   -10.856     0.000     31.73
    KHCO3           1.071e-12   1.071e-12   -11.970   -11.970     0.000     41.03
-   CO3-2           1.069e-14   9.006e-15   -13.971   -14.045    -0.075     -3.90
-   CaCO3           2.365e-15   2.366e-15   -14.626   -14.626     0.000    -14.60
+   CO3-2           1.070e-14   9.009e-15   -13.971   -14.045    -0.075     -3.90
+   CaCO3           2.380e-15   2.381e-15   -14.623   -14.623     0.000    -14.60
    MgCO3           2.448e-16   2.449e-16   -15.611   -15.611     0.000    -17.09
 Ca            1.916e-04
-   Ca+2            1.857e-04   1.564e-04    -3.731    -3.806    -0.075    -18.12
-   CaSO4           5.792e-06   5.795e-06    -5.237    -5.237     0.000      7.50
-   CaHSO4+         2.828e-08   2.707e-08    -7.549    -7.568    -0.019     (0)  
-   CaHCO3+         8.591e-11   8.233e-11   -10.066   -10.084    -0.019      9.68
-   CaOH+           3.814e-14   3.651e-14   -13.419   -13.438    -0.019     (0)  
-   CaCO3           2.365e-15   2.366e-15   -14.626   -14.626     0.000    -14.60
+   Ca+2            1.869e-04   1.573e-04    -3.728    -3.803    -0.075    -18.12
+   CaSO4           4.595e-06   4.596e-06    -5.338    -5.338     0.000      7.22
+   CaHSO4+         2.859e-08   2.737e-08    -7.544    -7.563    -0.019     (0)  
+   CaHCO3+         8.646e-11   8.285e-11   -10.063   -10.082    -0.019      9.68
+   CaOH+           3.839e-14   3.675e-14   -13.416   -13.435    -0.019     (0)  
+   CaCO3           2.380e-15   2.381e-15   -14.623   -14.623     0.000    -14.60
 Cl            1.331e-04
-   Cl-             1.331e-04   1.274e-04    -3.876    -3.895    -0.019     18.08
-   HCl             3.113e-08   3.118e-08    -7.507    -7.506     0.001     (0)  
+   Cl-             1.331e-04   1.273e-04    -3.876    -3.895    -0.019     18.08
+   HCl             3.113e-08   3.117e-08    -7.507    -7.506     0.001     (0)  
 H(0)          0.000e+00
    H2              0.000e+00   0.000e+00   -42.506   -42.506     0.000     28.61
 K             1.841e-05
    K+              1.835e-05   1.756e-05    -4.736    -4.755    -0.019      9.02
-   KSO4-           5.808e-08   5.568e-08    -7.236    -7.254    -0.018     14.15
+   KSO4-           5.837e-08   5.595e-08    -7.234    -7.252    -0.018     18.64
    KHCO3           1.071e-12   1.071e-12   -11.970   -11.970     0.000     41.03
 Mg            3.536e-05
-   Mg+2            3.381e-05   2.850e-05    -4.471    -4.545    -0.074    -21.80
-   MgSO4           1.554e-06   1.555e-06    -5.809    -5.808     0.000     -7.92
-   Mg(SO4)2-2      1.263e-09   1.067e-09    -8.899    -8.972    -0.073     -2.63
-   MgHCO3+         4.754e-11   4.551e-11   -10.323   -10.342    -0.019      5.48
-   MgOH+           1.519e-13   1.456e-13   -12.819   -12.837    -0.018     (0)  
+   Mg+2            3.380e-05   2.848e-05    -4.471    -4.545    -0.074    -21.80
+   MgSO4           1.561e-06   1.562e-06    -5.807    -5.806     0.000     -0.40
+   Mg(SO4)2-2      1.275e-09   1.077e-09    -8.894    -8.968    -0.073     34.56
+   MgHCO3+         4.753e-11   4.549e-11   -10.323   -10.342    -0.019      5.48
+   MgOH+           1.518e-13   1.455e-13   -12.819   -12.837    -0.018     (0)  
    MgCO3           2.448e-16   2.449e-16   -15.611   -15.611     0.000    -17.09
 N(-3)         0.000e+00
    NH4+            0.000e+00   0.000e+00   -48.437   -48.457    -0.019     17.90
-   NH4SO4-         0.000e+00   0.000e+00   -50.906   -50.926    -0.019     -5.79
+   NH4SO4-         0.000e+00   0.000e+00   -50.841   -50.860    -0.019     27.97
    NH3             0.000e+00   0.000e+00   -54.553   -54.553     0.000     24.42
 N(0)          4.751e-04
    N2              2.375e-04   2.376e-04    -3.624    -3.624     0.000     29.29
-N(3)          2.623e-15
-   NO2-            2.623e-15   2.510e-15   -14.581   -14.600    -0.019     24.97
+N(3)          2.624e-15
+   NO2-            2.624e-15   2.510e-15   -14.581   -14.600    -0.019     24.97
 N(5)          1.601e-04
    NO3-            1.601e-04   1.532e-04    -3.796    -3.815    -0.019     29.50
 Na            1.226e-04
-   Na+             1.222e-04   1.170e-04    -3.913    -3.932    -0.019     -1.47
-   NaSO4-          4.143e-07   3.969e-07    -6.383    -6.401    -0.019    -20.09
-   NaHCO3          1.390e-11   1.391e-11   -10.857   -10.857     0.000     31.73
-O(0)          8.552e-08
-   O2              4.276e-08   4.278e-08    -7.369    -7.369     0.000     30.40
+   Na+             1.224e-04   1.172e-04    -3.912    -3.931    -0.019     -1.47
+   NaSO4-          2.252e-07   2.156e-07    -6.647    -6.666    -0.019     16.63
+   NaHCO3          1.392e-11   1.393e-11   -10.856   -10.856     0.000     31.73
+   Na2SO4          1.232e-14   1.232e-14   -13.910   -13.909     0.000     47.96
+O(0)          8.901e-08
+   O2              4.450e-08   4.452e-08    -7.352    -7.351     0.000     30.40
 S(-2)         0.000e+00
-   H2S             0.000e+00   0.000e+00  -126.809  -126.808     0.000     36.27
-   HS-             0.000e+00   0.000e+00  -130.583  -130.602    -0.019     20.61
-   S-2             0.000e+00   0.000e+00  -140.297  -140.372    -0.075     (0)  
-   (H2S)2          0.000e+00   0.000e+00  -254.895  -254.895     0.000     30.09
+   H2S             0.000e+00   0.000e+00  -126.806  -126.806     0.000     36.27
+   HS-             0.000e+00   0.000e+00  -130.580  -130.600    -0.019     20.61
+   S-2             0.000e+00   0.000e+00  -140.294  -140.369    -0.075     (0)  
+   (H2S)2          0.000e+00   0.000e+00  -254.891  -254.891     0.000     30.09
 S(6)          2.706e-04
-   SO4-2           2.477e-04   2.084e-04    -3.606    -3.681    -0.075     15.86
-   HSO4-           1.504e-05   1.440e-05    -4.823    -4.842    -0.019     40.28
-   CaSO4           5.792e-06   5.795e-06    -5.237    -5.237     0.000      7.50
-   MgSO4           1.554e-06   1.555e-06    -5.809    -5.808     0.000     -7.92
-   NaSO4-          4.143e-07   3.969e-07    -6.383    -6.401    -0.019    -20.09
-   KSO4-           5.808e-08   5.568e-08    -7.236    -7.254    -0.018     14.15
-   CaHSO4+         2.828e-08   2.707e-08    -7.549    -7.568    -0.019     (0)  
-   Mg(SO4)2-2      1.263e-09   1.067e-09    -8.899    -8.972    -0.073     -2.63
-   NH4SO4-         0.000e+00   0.000e+00   -50.906   -50.926    -0.019     -5.79
+   SO4-2           2.490e-04   2.094e-04    -3.604    -3.679    -0.075     14.55
+   HSO4-           1.511e-05   1.447e-05    -4.821    -4.840    -0.019     40.28
+   CaSO4           4.595e-06   4.596e-06    -5.338    -5.338     0.000      7.22
+   MgSO4           1.561e-06   1.562e-06    -5.807    -5.806     0.000     -0.40
+   NaSO4-          2.252e-07   2.156e-07    -6.647    -6.666    -0.019     16.63
+   KSO4-           5.837e-08   5.595e-08    -7.234    -7.252    -0.018     18.64
+   CaHSO4+         2.859e-08   2.737e-08    -7.544    -7.563    -0.019     (0)  
+   Mg(SO4)2-2      1.275e-09   1.077e-09    -8.894    -8.968    -0.073     34.56
+   Na2SO4          1.232e-14   1.232e-14   -13.910   -13.909     0.000     47.96
+   NH4SO4-         0.000e+00   0.000e+00   -50.841   -50.860    -0.019     27.97
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
-  Anhydrite        -3.21     -7.49   -4.28  CaSO4
-  Aragonite        -9.52    -17.85   -8.34  CaCO3
+  Anhydrite        -3.17     -7.48   -4.31  CaSO4
+  Aragonite        -9.51    -17.85   -8.34  CaCO3
   Arcanite        -11.31    -13.19   -1.88  K2SO4
   Calcite          -9.37    -17.85   -8.48  CaCO3
   CH4(g)         -133.89   -136.69   -2.80  CH4
   CO2(g)           -2.19     -3.66   -1.47  CO2
   Dolomite        -19.36    -36.44  -17.08  CaMg(CO3)2
-  Epsomite         -6.49     -8.23   -1.74  MgSO4:7H2O
-  Gypsum           -2.90     -7.49   -4.58  CaSO4:2H2O
+  Epsomite         -6.49     -8.22   -1.74  MgSO4:7H2O
+  Gypsum           -2.93     -7.48   -4.55  CaSO4:2H2O
   H2(g)           -39.40    -42.51   -3.10  H2
   H2O(g)           -1.50     -0.00    1.50  H2O
   H2S(g)         -125.81   -133.75   -7.94  H2S
   Halite           -9.40     -7.83    1.57  NaCl
-  Hexahydrite      -6.66     -8.23   -1.57  MgSO4:6H2O
-  Kieserite        -7.06     -8.23   -1.16  MgSO4:H2O
-  Mirabilite      -10.30    -11.54   -1.24  Na2SO4:10H2O
+  Hexahydrite      -6.66     -8.22   -1.57  MgSO4:6H2O
+  Kieserite        -7.06     -8.22   -1.16  MgSO4:H2O
+  Mirabilite      -10.84    -11.54   -0.71  Na2SO4:10H2O
   N2(g)            -0.45     -3.62   -3.18  N2
   NH3(g)          -56.35    -54.55    1.80  NH3
-  O2(g)            -4.48     -7.37   -2.89  O2
+  O2(g)            -4.46     -7.35   -2.89  O2
   Sulfur          -92.33    -87.45    4.88  S
   Sylvite          -9.55     -8.65    0.90  KCl
-  Thenardite      -11.24    -11.54   -0.30  Na2SO4
+  Thenardite      -12.19    -11.54    0.65  Na2SO4
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
diff --git a/ex5.out b/ex5.out
index 1bdef19e..9718598d 100644
--- a/ex5.out
+++ b/ex5.out
@@ -100,7 +100,7 @@ Initial solution 1.	PURE WATER
 H(0)          1.416e-25
    H2              7.079e-26   7.079e-26   -25.150   -25.150     0.000     28.61
 O(0)          0.000e+00
-   O2              0.000e+00   0.000e+00   -42.080   -42.080     0.000     30.40
+   O2              0.000e+00   0.000e+00   -42.063   -42.063     0.000     30.40
 
 ------------------------------Saturation indices-------------------------------
 
@@ -108,7 +108,7 @@ O(0)          0.000e+00
 
   H2(g)           -22.05    -25.15   -3.10  H2
   H2O(g)           -1.50      0.00    1.50  H2O
-  O2(g)           -39.19    -42.08   -2.89  O2
+  O2(g)           -39.17    -42.06   -2.89  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -146,9 +146,9 @@ Phase               SI  log IAP  log K(T, P)   Initial       Final       Delta
 
 CO2(g)           -3.50    -4.97     -1.47    1.000e+01   1.000e+01  -4.846e-04
 Calcite           0.00    -8.48     -8.48    1.000e+01   1.000e+01  -4.910e-04
-Goethite         -0.00    -1.00     -1.00    1.000e+01   1.000e+01   1.089e-08
-Gypsum           -6.13   -10.71     -4.58    0.000e+00           0   0.000e+00
-Pyrite           -0.00   -18.48    -18.48    1.000e+01   1.000e+01  -3.140e-08
+Goethite         -0.00    -1.00     -1.00    1.000e+01   1.000e+01   1.071e-08
+Gypsum           -6.16   -10.70     -4.55    0.000e+00           0   0.000e+00
+Pyrite            0.00   -18.48    -18.48    1.000e+01   1.000e+01  -3.121e-08
 
 -----------------------------Solution composition------------------------------
 
@@ -156,8 +156,8 @@ Pyrite           -0.00   -18.48    -18.48    1.000e+01   1.000e+01  -3.140e-08
 
 	C                 9.756e-04   9.756e-04
 	Ca                4.910e-04   4.910e-04
-	Fe                2.051e-08   2.051e-08
-	S                 6.280e-08   6.280e-08
+	Fe                2.050e-08   2.050e-08
+	S                 6.242e-08   6.242e-08
 
 ----------------------------Description of solution----------------------------
 
@@ -187,73 +187,73 @@ Pyrite           -0.00   -18.48    -18.48    1.000e+01   1.000e+01  -3.140e-08
    OH-             2.007e-06   1.923e-06    -5.697    -5.716    -0.019     -4.10
    H+              5.481e-09   5.264e-09    -8.261    -8.279    -0.018      0.00
    H2O             5.551e+01   1.000e+00     1.744    -0.000     0.000     18.07
-C(-4)         5.377e-08
-   CH4             5.377e-08   5.379e-08    -7.269    -7.269     0.000     35.46
+C(-4)         5.342e-08
+   CH4             5.342e-08   5.344e-08    -7.272    -7.272     0.000     35.46
 C(4)          9.756e-04
    HCO3-           9.482e-04   9.091e-04    -3.023    -3.041    -0.018     24.58
    CO2             1.076e-05   1.076e-05    -4.968    -4.968     0.000     34.43
    CO3-2           9.583e-06   8.099e-06    -5.019    -5.092    -0.073     -3.91
    CaCO3           5.561e-06   5.563e-06    -5.255    -5.255     0.000    -14.60
    CaHCO3+         1.495e-06   1.434e-06    -5.825    -5.843    -0.018      9.67
-   FeCO3           2.597e-09   2.598e-09    -8.585    -8.585     0.000     (0)  
-   FeHCO3+         1.269e-09   1.216e-09    -8.897    -8.915    -0.019     (0)  
+   FeCO3           2.595e-09   2.596e-09    -8.586    -8.586     0.000     (0)  
+   FeHCO3+         1.268e-09   1.215e-09    -8.897    -8.915    -0.019     (0)  
    (CO2)2          2.125e-12   2.125e-12   -11.673   -11.673     0.000     68.87
 Ca            4.910e-04
    Ca+2            4.840e-04   4.089e-04    -3.315    -3.388    -0.073    -18.12
    CaCO3           5.561e-06   5.563e-06    -5.255    -5.255     0.000    -14.60
    CaHCO3+         1.495e-06   1.434e-06    -5.825    -5.843    -0.018      9.67
    CaOH+           1.345e-08   1.289e-08    -7.871    -7.890    -0.019     (0)  
-   CaSO4           3.487e-09   3.488e-09    -8.458    -8.457     0.000      7.50
-   CaHSO4+         1.260e-16   1.207e-16   -15.900   -15.918    -0.019     (0)  
-Fe(2)         2.051e-08
-   Fe+2            1.581e-08   1.337e-08    -7.801    -7.874    -0.073    -22.11
-   FeCO3           2.597e-09   2.598e-09    -8.585    -8.585     0.000     (0)  
-   FeHCO3+         1.269e-09   1.216e-09    -8.897    -8.915    -0.019     (0)  
-   FeOH+           8.381e-10   8.034e-10    -9.077    -9.095    -0.018     (0)  
-   Fe(OH)2         1.298e-12   1.299e-12   -11.887   -11.886     0.000     (0)  
-   FeSO4           1.141e-13   1.141e-13   -12.943   -12.943     0.000     18.97
-   Fe(OH)3-        9.563e-15   9.167e-15   -14.019   -14.038    -0.018     (0)  
-   Fe(HS)2         6.281e-17   6.283e-17   -16.202   -16.202     0.000     (0)  
-   FeHSO4+         4.120e-21   3.948e-21   -20.385   -20.404    -0.019     (0)  
-   Fe(HS)3-        1.639e-23   1.571e-23   -22.785   -22.804    -0.019     (0)  
+   CaSO4           2.753e-09   2.753e-09    -8.560    -8.560     0.000      7.22
+   CaHSO4+         1.268e-16   1.215e-16   -15.897   -15.916    -0.019     (0)  
+Fe(2)         2.050e-08
+   Fe+2            1.579e-08   1.336e-08    -7.802    -7.874    -0.073    -22.11
+   FeCO3           2.595e-09   2.596e-09    -8.586    -8.586     0.000     (0)  
+   FeHCO3+         1.268e-09   1.215e-09    -8.897    -8.915    -0.019     (0)  
+   FeOH+           8.374e-10   8.027e-10    -9.077    -9.095    -0.018     (0)  
+   Fe(OH)2         1.297e-12   1.298e-12   -11.887   -11.887     0.000     (0)  
+   FeSO4           1.147e-13   1.147e-13   -12.941   -12.940     0.000     30.28
+   Fe(OH)3-        9.555e-15   9.159e-15   -14.020   -14.038    -0.018     (0)  
+   Fe(HS)2         6.270e-17   6.272e-17   -16.203   -16.203     0.000     (0)  
+   FeHSO4+         4.143e-21   3.969e-21   -20.383   -20.401    -0.019     (0)  
+   Fe(HS)3-        1.636e-23   1.567e-23   -22.786   -22.805    -0.019     (0)  
 Fe(3)         3.368e-14
    Fe(OH)3         2.753e-14   2.754e-14   -13.560   -13.560     0.000     (0)  
    Fe(OH)4-        4.976e-15   4.771e-15   -14.303   -14.321    -0.018     (0)  
    Fe(OH)2+        1.174e-15   1.125e-15   -14.930   -14.949    -0.018     (0)  
    FeOH+2          2.119e-20   1.789e-20   -19.674   -19.747    -0.073     (0)  
    Fe+3            2.098e-26   1.459e-26   -25.678   -25.836    -0.158     (0)  
-   FeSO4+          8.005e-30   7.674e-30   -29.097   -29.115    -0.018     (0)  
-   Fe(SO4)2-       8.405e-36   8.054e-36   -35.075   -35.094    -0.019     (0)  
-   FeHSO4+2        1.284e-37   1.082e-37   -36.892   -36.966    -0.074     (0)  
+   FeSO4+          8.055e-30   7.722e-30   -29.094   -29.112    -0.018     (0)  
+   Fe(SO4)2-       8.510e-36   8.154e-36   -35.070   -35.089    -0.019     (0)  
+   FeHSO4+2        1.292e-37   1.089e-37   -36.889   -36.963    -0.074     (0)  
    Fe2(OH)2+4      1.708e-38   8.618e-39   -37.768   -38.065    -0.297     (0)  
    Fe3(OH)4+5      0.000e+00   0.000e+00   -50.229   -50.693    -0.464     (0)  
-H(0)          3.006e-10
-   H2              1.503e-10   1.504e-10    -9.823    -9.823     0.000     28.61
+H(0)          3.001e-10
+   H2              1.501e-10   1.501e-10    -9.824    -9.824     0.000     28.61
 O(0)          0.000e+00
-   O2              0.000e+00   0.000e+00   -72.734   -72.734     0.000     30.40
-S(-2)         2.502e-09
-   HS-             2.397e-09   2.296e-09    -8.620    -8.639    -0.019     20.61
-   H2S             1.056e-10   1.057e-10    -9.976    -9.976     0.000     36.27
-   S-2             6.237e-14   5.267e-14   -13.205   -13.278    -0.073     (0)  
-   Fe(HS)2         6.281e-17   6.283e-17   -16.202   -16.202     0.000     (0)  
-   (H2S)2          5.882e-22   5.884e-22   -21.230   -21.230     0.000     30.09
-   Fe(HS)3-        1.639e-23   1.571e-23   -22.785   -22.804    -0.019     (0)  
-S(6)          6.030e-08
-   SO4-2           5.681e-08   4.797e-08    -7.246    -7.319    -0.073     15.83
-   CaSO4           3.487e-09   3.488e-09    -8.458    -8.457     0.000      7.50
-   FeSO4           1.141e-13   1.141e-13   -12.943   -12.943     0.000     18.97
-   HSO4-           2.562e-14   2.455e-14   -13.591   -13.610    -0.019     40.28
-   CaHSO4+         1.260e-16   1.207e-16   -15.900   -15.918    -0.019     (0)  
-   FeHSO4+         4.120e-21   3.948e-21   -20.385   -20.404    -0.019     (0)  
-   FeSO4+          8.005e-30   7.674e-30   -29.097   -29.115    -0.018     (0)  
-   Fe(SO4)2-       8.405e-36   8.054e-36   -35.075   -35.094    -0.019     (0)  
-   FeHSO4+2        1.284e-37   1.082e-37   -36.892   -36.966    -0.074     (0)  
+   O2              0.000e+00   0.000e+00   -72.716   -72.715     0.000     30.40
+S(-2)         2.501e-09
+   HS-             2.396e-09   2.295e-09    -8.621    -8.639    -0.019     20.61
+   H2S             1.056e-10   1.056e-10    -9.976    -9.976     0.000     36.27
+   S-2             6.235e-14   5.265e-14   -13.205   -13.279    -0.073     (0)  
+   Fe(HS)2         6.270e-17   6.272e-17   -16.203   -16.203     0.000     (0)  
+   (H2S)2          5.877e-22   5.879e-22   -21.231   -21.231     0.000     30.09
+   Fe(HS)3-        1.636e-23   1.567e-23   -22.786   -22.805    -0.019     (0)  
+S(6)          5.992e-08
+   SO4-2           5.717e-08   4.827e-08    -7.243    -7.316    -0.073     14.55
+   CaSO4           2.753e-09   2.753e-09    -8.560    -8.560     0.000      7.22
+   FeSO4           1.147e-13   1.147e-13   -12.941   -12.940     0.000     30.28
+   HSO4-           2.578e-14   2.470e-14   -13.589   -13.607    -0.019     40.28
+   CaHSO4+         1.268e-16   1.215e-16   -15.897   -15.916    -0.019     (0)  
+   FeHSO4+         4.143e-21   3.969e-21   -20.383   -20.401    -0.019     (0)  
+   FeSO4+          8.055e-30   7.722e-30   -29.094   -29.112    -0.018     (0)  
+   Fe(SO4)2-       8.510e-36   8.154e-36   -35.070   -35.089    -0.019     (0)  
+   FeHSO4+2        1.292e-37   1.089e-37   -36.889   -36.963    -0.074     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
-  Anhydrite        -6.43    -10.71   -4.28  CaSO4
+  Anhydrite        -6.39    -10.70   -4.31  CaSO4
   Aragonite        -0.14     -8.48   -8.34  CaCO3
   Calcite           0.00     -8.48   -8.48  CaCO3
   CH4(g)           -4.47     -7.27   -2.80  CH4
@@ -261,17 +261,17 @@ S(6)          6.030e-08
   Fe(OH)3(a)       -5.89     -1.00    4.89  Fe(OH)3
   FeS(ppt)         -4.32     -8.23   -3.92  FeS
   Goethite         -0.00     -1.00   -1.00  FeOOH
-  Gypsum           -6.13    -10.71   -4.58  CaSO4:2H2O
+  Gypsum           -6.16    -10.70   -4.55  CaSO4:2H2O
   H2(g)            -6.72     -9.82   -3.10  H2
   H2O(g)           -1.50     -0.00    1.50  H2O
   H2S(g)           -8.98    -16.92   -7.94  H2S
   Hematite          2.01     -2.00   -4.01  Fe2O3
   Mackinawite      -3.59     -8.23   -4.65  FeS
   Melanterite     -12.98    -15.19   -2.21  FeSO4:7H2O
-  O2(g)           -69.84    -72.73   -2.89  O2
-  Pyrite           -0.00    -18.48  -18.48  FeS2
+  O2(g)           -69.82    -72.72   -2.89  O2
+  Pyrite            0.00    -18.48  -18.48  FeS2
   Siderite         -2.08    -12.97  -10.89  FeCO3
-  Sulfur           -8.19     -3.30    4.88  S
+  Sulfur           -8.18     -3.30    4.88  S
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -303,156 +303,158 @@ Reaction 1.
                                                       Moles in assemblage
 Phase               SI  log IAP  log K(T, P)   Initial       Final       Delta
 
-CO2(g)           -3.50    -4.97     -1.47    1.000e+01   1.000e+01   1.452e-04
-Calcite           0.00    -8.48     -8.48    1.000e+01   9.999e+00  -9.242e-04
-Goethite          0.00    -1.00     -1.00    1.000e+01   1.000e+01   2.667e-04
-Gypsum           -2.01    -6.60     -4.58    0.000e+00           0   0.000e+00
-Pyrite           -0.00   -18.48    -18.48    1.000e+01   1.000e+01  -2.667e-04
+CO2(g)           -3.50    -4.97     -1.47    1.000e+01   1.000e+01   1.465e-04
+Calcite           0.00    -8.48     -8.48    1.000e+01   9.999e+00  -9.228e-04
+Goethite         -0.00    -1.00     -1.00    1.000e+01   1.000e+01   2.667e-04
+Gypsum           -2.04    -6.58     -4.55    0.000e+00           0   0.000e+00
+Pyrite            0.00   -18.48    -18.48    1.000e+01   1.000e+01  -2.667e-04
 
 -----------------------------Solution composition------------------------------
 
 	Elements           Molality       Moles
 
-	C                 7.789e-04   7.789e-04
-	Ca                9.242e-04   9.242e-04
+	C                 7.763e-04   7.763e-04
+	Ca                9.228e-04   9.228e-04
 	Cl                5.000e-04   5.000e-04
-	Fe                9.984e-09   9.984e-09
+	Fe                1.003e-08   1.003e-08
 	Na                5.000e-04   5.000e-04
 	S                 5.333e-04   5.333e-04
 
 ----------------------------Description of solution----------------------------
 
-                                       pH  =   8.170      Charge balance
-                                       pe  =  -4.285      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  25°C)  = 271
+                                       pH  =   8.168      Charge balance
+                                       pe  =  -4.282      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm,  25°C)  = 272
                           Density (g/cm³)  =   0.99719
                                Volume (L)  =   1.00298
-                        Viscosity (mPa s)  =   0.89165
+                        Viscosity (mPa s)  =   0.89179
                         Activity of water  =   1.000
-                 Ionic strength (mol/kgw)  =   3.605e-03
+                 Ionic strength (mol/kgw)  =   3.639e-03
                        Mass of water (kg)  =   1.000e+00
-                 Total alkalinity (eq/kg)  =   7.817e-04
-                       Total CO2 (mol/kg)  =   7.789e-04
+                 Total alkalinity (eq/kg)  =   7.790e-04
+                       Total CO2 (mol/kg)  =   7.763e-04
                          Temperature (°C)  =  25.00
                   Electrical balance (eq)  =  -1.217e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
                                Iterations  =  24
                                   Total H  = 1.110122e+02
-                                  Total O  = 5.551017e+01
+                                  Total O  = 5.551016e+01
 
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
    Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
-   OH-             1.598e-06   1.496e-06    -5.796    -5.825    -0.029     -4.08
-   H+              7.182e-09   6.764e-09    -8.144    -8.170    -0.026      0.00
+   OH-             1.593e-06   1.491e-06    -5.798    -5.827    -0.029     -4.08
+   H+              7.210e-09   6.789e-09    -8.142    -8.168    -0.026      0.00
    H2O             5.551e+01   9.999e-01     1.744    -0.000     0.000     18.07
-C(-4)         2.213e-12
-   CH4             2.213e-12   2.215e-12   -11.655   -11.655     0.000     35.46
-C(4)          7.789e-04
-   HCO3-           7.540e-04   7.075e-04    -3.123    -3.150    -0.028     24.61
+C(-4)         2.151e-12
+   CH4             2.151e-12   2.153e-12   -11.667   -11.667     0.000     35.46
+C(4)          7.763e-04
+   HCO3-           7.515e-04   7.049e-04    -3.124    -3.152    -0.028     24.61
    CO2             1.075e-05   1.076e-05    -4.968    -4.968     0.000     34.43
-   CO3-2           6.329e-06   4.905e-06    -5.199    -5.309    -0.111     -3.82
-   CaCO3           5.559e-06   5.563e-06    -5.255    -5.255     0.000    -14.60
-   CaHCO3+         1.962e-06   1.842e-06    -5.707    -5.735    -0.027      9.69
-   NaHCO3          2.864e-07   2.869e-07    -6.543    -6.542     0.001     31.73
-   FeCO3           7.348e-10   7.354e-10    -9.134    -9.133     0.000     (0)  
-   FeHCO3+         4.720e-10   4.422e-10    -9.326    -9.354    -0.028     (0)  
+   CO3-2           6.289e-06   4.869e-06    -5.201    -5.313    -0.111     -3.82
+   CaCO3           5.558e-06   5.563e-06    -5.255    -5.255     0.000    -14.60
+   CaHCO3+         1.970e-06   1.849e-06    -5.705    -5.733    -0.027      9.69
+   NaHCO3          2.861e-07   2.866e-07    -6.544    -6.543     0.001     31.73
+   FeCO3           7.322e-10   7.328e-10    -9.135    -9.135     0.000     (0)  
+   FeHCO3+         4.722e-10   4.423e-10    -9.326    -9.354    -0.028     (0)  
    (CO2)2          2.124e-12   2.125e-12   -11.673   -11.673     0.000     68.87
-Ca            9.242e-04
-   Ca+2            8.716e-04   6.752e-04    -3.060    -3.171    -0.111    -18.05
-   CaSO4           4.502e-05   4.506e-05    -4.347    -4.346     0.000      7.50
-   CaCO3           5.559e-06   5.563e-06    -5.255    -5.255     0.000    -14.60
-   CaHCO3+         1.962e-06   1.842e-06    -5.707    -5.735    -0.027      9.69
-   CaOH+           1.768e-08   1.656e-08    -7.753    -7.781    -0.028     (0)  
-   CaHSO4+         2.139e-12   2.003e-12   -11.670   -11.698    -0.028     (0)  
+Ca            9.228e-04
+   Ca+2            8.790e-04   6.802e-04    -3.056    -3.167    -0.111    -18.05
+   CaSO4           3.629e-05   3.631e-05    -4.440    -4.440     0.000      7.22
+   CaCO3           5.558e-06   5.563e-06    -5.255    -5.255     0.000    -14.60
+   CaHCO3+         1.970e-06   1.849e-06    -5.705    -5.733    -0.027      9.69
+   CaOH+           1.775e-08   1.662e-08    -7.751    -7.779    -0.028     (0)  
+   CaHSO4+         2.205e-12   2.066e-12   -11.656   -11.685    -0.028     (0)  
 Cl            5.000e-04
-   Cl-             5.000e-04   4.682e-04    -3.301    -3.330    -0.029     18.10
-   FeCl+           4.312e-12   4.040e-12   -11.365   -11.394    -0.028     (0)  
-   HCl             1.087e-12   1.091e-12   -11.964   -11.962     0.002     (0)  
-   FeCl+2          5.659e-28   4.377e-28   -27.247   -27.359    -0.111     (0)  
-   FeCl2+          9.762e-31   9.155e-31   -30.010   -30.038    -0.028     (0)  
-   FeCl3           4.283e-35   4.287e-35   -34.368   -34.368     0.000     (0)  
-Fe(2)         9.984e-09
-   Fe+2            8.044e-09   6.251e-09    -8.095    -8.204    -0.110    -22.04
-   FeCO3           7.348e-10   7.354e-10    -9.134    -9.133     0.000     (0)  
-   FeHCO3+         4.720e-10   4.422e-10    -9.326    -9.354    -0.028     (0)  
-   FeSO4           4.168e-10   4.171e-10    -9.380    -9.380     0.000     18.97
-   FeOH+           3.116e-10   2.922e-10    -9.506    -9.534    -0.028     (0)  
-   FeCl+           4.312e-12   4.040e-12   -11.365   -11.394    -0.028     (0)  
-   Fe(OH)2         3.673e-13   3.676e-13   -12.435   -12.435     0.000     (0)  
-   Fe(OH)3-        2.153e-15   2.019e-15   -14.667   -14.695    -0.028     (0)  
-   FeHSO4+         1.980e-17   1.855e-17   -16.703   -16.732    -0.028     (0)  
-   Fe(HS)2         5.029e-18   5.033e-18   -17.299   -17.298     0.000     (0)  
-   Fe(HS)3-        5.560e-25   5.209e-25   -24.255   -24.283    -0.028     (0)  
-Fe(3)         3.302e-14
+   Cl-             5.000e-04   4.681e-04    -3.301    -3.330    -0.029     18.10
+   FeCl+           4.329e-12   4.054e-12   -11.364   -11.392    -0.028     (0)  
+   HCl             1.091e-12   1.095e-12   -11.962   -11.961     0.002     (0)  
+   FeCl+2          5.726e-28   4.425e-28   -27.242   -27.354    -0.112     (0)  
+   FeCl2+          9.868e-31   9.252e-31   -30.006   -30.034    -0.028     (0)  
+   FeCl3           4.327e-35   4.331e-35   -34.364   -34.363     0.000     (0)  
+Fe(2)         1.003e-08
+   Fe+2            8.083e-09   6.274e-09    -8.092    -8.202    -0.110    -22.04
+   FeCO3           7.322e-10   7.328e-10    -9.135    -9.135     0.000     (0)  
+   FeHCO3+         4.722e-10   4.423e-10    -9.326    -9.354    -0.028     (0)  
+   FeSO4           4.266e-10   4.270e-10    -9.370    -9.370     0.000     30.28
+   FeOH+           3.117e-10   2.922e-10    -9.506    -9.534    -0.028     (0)  
+   FeCl+           4.329e-12   4.054e-12   -11.364   -11.392    -0.028     (0)  
+   Fe(OH)2         3.660e-13   3.663e-13   -12.437   -12.436     0.000     (0)  
+   Fe(OH)3-        2.138e-15   2.004e-15   -14.670   -14.698    -0.028     (0)  
+   FeHSO4+         2.035e-17   1.905e-17   -16.692   -16.720    -0.028     (0)  
+   Fe(HS)2         4.993e-18   4.997e-18   -17.302   -17.301     0.000     (0)  
+   Fe(HS)3-        5.492e-25   5.144e-25   -24.260   -24.289    -0.028     (0)  
+Fe(3)         3.301e-14
    Fe(OH)3         2.752e-14   2.754e-14   -13.560   -13.560     0.000     (0)  
-   Fe(OH)4-        3.957e-15   3.713e-15   -14.403   -14.430    -0.028     (0)  
-   Fe(OH)2+        1.541e-15   1.446e-15   -14.812   -14.840    -0.028     (0)  
-   FeOH+2          3.819e-20   2.955e-20   -19.418   -19.530    -0.111     (0)  
-   FeSO4+          1.358e-25   1.274e-25   -24.867   -24.895    -0.028     (0)  
-   Fe+3            5.307e-26   3.096e-26   -25.275   -25.509    -0.234     (0)  
-   Fe(SO4)2-       1.116e-27   1.046e-27   -26.952   -26.981    -0.028     (0)  
-   FeCl+2          5.659e-28   4.377e-28   -27.247   -27.359    -0.111     (0)  
-   FeCl2+          9.762e-31   9.155e-31   -30.010   -30.038    -0.028     (0)  
-   FeHSO4+2        2.995e-33   2.307e-33   -32.524   -32.637    -0.113     (0)  
-   FeCl3           4.283e-35   4.287e-35   -34.368   -34.368     0.000     (0)  
-   Fe2(OH)2+4      6.674e-38   2.350e-38   -37.176   -37.629    -0.453     (0)  
-   Fe3(OH)4+5      0.000e+00   0.000e+00   -49.440   -50.149    -0.708     (0)  
-H(0)          2.407e-11
-   H2              1.204e-11   1.205e-11   -10.920   -10.919     0.000     28.61
+   Fe(OH)4-        3.944e-15   3.699e-15   -14.404   -14.432    -0.028     (0)  
+   Fe(OH)2+        1.547e-15   1.452e-15   -14.810   -14.838    -0.028     (0)  
+   FeOH+2          3.852e-20   2.976e-20   -19.414   -19.526    -0.112     (0)  
+   FeSO4+          1.401e-25   1.313e-25   -24.854   -24.882    -0.028     (0)  
+   Fe+3            5.377e-26   3.130e-26   -25.269   -25.504    -0.235     (0)  
+   Fe(SO4)2-       1.174e-27   1.099e-27   -26.930   -26.959    -0.028     (0)  
+   FeCl+2          5.726e-28   4.425e-28   -27.242   -27.354    -0.112     (0)  
+   FeCl2+          9.868e-31   9.252e-31   -30.006   -30.034    -0.028     (0)  
+   FeHSO4+2        3.103e-33   2.388e-33   -32.508   -32.622    -0.114     (0)  
+   FeCl3           4.327e-35   4.331e-35   -34.364   -34.363     0.000     (0)  
+   Fe2(OH)2+4      6.803e-38   2.384e-38   -37.167   -37.623    -0.455     (0)  
+   Fe3(OH)4+5      0.000e+00   0.000e+00   -49.429   -50.141    -0.711     (0)  
+H(0)          2.390e-11
+   H2              1.195e-11   1.196e-11   -10.923   -10.922     0.000     28.61
 Na            5.000e-04
-   Na+             4.967e-04   4.656e-04    -3.304    -3.332    -0.028     -1.44
-   NaSO4-          3.031e-06   2.845e-06    -5.518    -5.546    -0.028    -18.09
-   NaHCO3          2.864e-07   2.869e-07    -6.543    -6.542     0.001     31.73
+   Na+             4.980e-04   4.668e-04    -3.303    -3.331    -0.028     -1.44
+   NaSO4-          1.675e-06   1.569e-06    -5.776    -5.804    -0.028     16.75
+   NaHCO3          2.861e-07   2.866e-07    -6.544    -6.543     0.001     31.73
+   Na2SO4          3.568e-13   3.571e-13   -12.448   -12.447     0.000     47.96
 O(0)          0.000e+00
-   O2              0.000e+00   0.000e+00   -70.542   -70.542     0.000     30.40
-S(-2)         1.071e-09
-   HS-             1.015e-09   9.505e-10    -8.993    -9.022    -0.029     20.63
-   H2S             5.617e-11   5.622e-11   -10.251   -10.250     0.000     36.27
-   S-2             2.194e-14   1.697e-14   -13.659   -13.770    -0.111     (0)  
-   Fe(HS)2         5.029e-18   5.033e-18   -17.299   -17.298     0.000     (0)  
-   (H2S)2          1.664e-22   1.665e-22   -21.779   -21.779     0.000     30.09
-   Fe(HS)3-        5.560e-25   5.209e-25   -24.255   -24.283    -0.028     (0)  
+   O2              0.000e+00   0.000e+00   -70.518   -70.518     0.000     30.40
+S(-2)         1.066e-09
+   HS-             1.010e-09   9.453e-10    -8.996    -9.024    -0.029     20.63
+   H2S             5.607e-11   5.612e-11   -10.251   -10.251     0.000     36.27
+   S-2             2.176e-14   1.682e-14   -13.662   -13.774    -0.112     (0)  
+   Fe(HS)2         4.993e-18   4.997e-18   -17.302   -17.301     0.000     (0)  
+   (H2S)2          1.658e-22   1.659e-22   -21.780   -21.780     0.000     30.09
+   Fe(HS)3-        5.492e-25   5.144e-25   -24.260   -24.289    -0.028     (0)  
 S(6)          5.333e-04
-   SO4-2           4.853e-04   3.753e-04    -3.314    -3.426    -0.112     16.58
-   CaSO4           4.502e-05   4.506e-05    -4.347    -4.346     0.000      7.50
-   NaSO4-          3.031e-06   2.845e-06    -5.518    -5.546    -0.028    -18.09
-   FeSO4           4.168e-10   4.171e-10    -9.380    -9.380     0.000     18.97
-   HSO4-           2.635e-10   2.468e-10    -9.579    -9.608    -0.028     40.30
-   CaHSO4+         2.139e-12   2.003e-12   -11.670   -11.698    -0.028     (0)  
-   FeHSO4+         1.980e-17   1.855e-17   -16.703   -16.732    -0.028     (0)  
-   FeSO4+          1.358e-25   1.274e-25   -24.867   -24.895    -0.028     (0)  
-   Fe(SO4)2-       1.116e-27   1.046e-27   -26.952   -26.981    -0.028     (0)  
-   FeHSO4+2        2.995e-33   2.307e-33   -32.524   -32.637    -0.113     (0)  
+   SO4-2           4.954e-04   3.827e-04    -3.305    -3.417    -0.112     14.60
+   CaSO4           3.629e-05   3.631e-05    -4.440    -4.440     0.000      7.22
+   NaSO4-          1.675e-06   1.569e-06    -5.776    -5.804    -0.028     16.75
+   FeSO4           4.266e-10   4.270e-10    -9.370    -9.370     0.000     30.28
+   HSO4-           2.697e-10   2.526e-10    -9.569    -9.598    -0.028     40.30
+   CaHSO4+         2.205e-12   2.066e-12   -11.656   -11.685    -0.028     (0)  
+   Na2SO4          3.568e-13   3.571e-13   -12.448   -12.447     0.000     47.96
+   FeHSO4+         2.035e-17   1.905e-17   -16.692   -16.720    -0.028     (0)  
+   FeSO4+          1.401e-25   1.313e-25   -24.854   -24.882    -0.028     (0)  
+   Fe(SO4)2-       1.174e-27   1.099e-27   -26.930   -26.959    -0.028     (0)  
+   FeHSO4+2        3.103e-33   2.388e-33   -32.508   -32.622    -0.114     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
-  Anhydrite        -2.32     -6.60   -4.28  CaSO4
+  Anhydrite        -2.27     -6.58   -4.31  CaSO4
   Aragonite        -0.14     -8.48   -8.34  CaCO3
   Calcite           0.00     -8.48   -8.48  CaCO3
-  CH4(g)           -8.85    -11.65   -2.80  CH4
+  CH4(g)           -8.87    -11.67   -2.80  CH4
   CO2(g)           -3.50     -4.97   -1.47  CO2	 Pressure   0.0 atm, phi 1.000
   Fe(OH)3(a)       -5.89     -1.00    4.89  Fe(OH)3
   FeS(ppt)         -5.14     -9.06   -3.92  FeS
-  Goethite          0.00     -1.00   -1.00  FeOOH
-  Gypsum           -2.01     -6.60   -4.58  CaSO4:2H2O
+  Goethite         -0.00     -1.00   -1.00  FeOOH
+  Gypsum           -2.04     -6.58   -4.55  CaSO4:2H2O
   H2(g)            -7.82    -10.92   -3.10  H2
   H2O(g)           -1.50     -0.00    1.50  H2O
   H2S(g)           -9.26    -17.19   -7.94  H2S
   Halite           -8.23     -6.66    1.57  NaCl
   Hematite          2.01     -2.00   -4.01  Fe2O3
   Mackinawite      -4.41     -9.06   -4.65  FeS
-  Melanterite      -9.42    -11.63   -2.21  FeSO4:7H2O
-  Mirabilite       -8.85    -10.09   -1.24  Na2SO4:10H2O
-  O2(g)           -67.65    -70.54   -2.89  O2
-  Pyrite           -0.00    -18.48  -18.48  FeS2
-  Siderite         -2.62    -13.51  -10.89  FeCO3
+  Melanterite      -9.41    -11.62   -2.21  FeSO4:7H2O
+  Mirabilite       -9.37    -10.08   -0.71  Na2SO4:10H2O
+  O2(g)           -67.63    -70.52   -2.89  O2
+  Pyrite            0.00    -18.48  -18.48  FeS2
+  Siderite         -2.63    -13.52  -10.89  FeCO3
   Sulfur           -7.36     -2.48    4.88  S
-  Thenardite       -9.79    -10.09   -0.30  Na2SO4
+  Thenardite      -10.73    -10.08    0.65  Na2SO4
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -484,156 +486,158 @@ Reaction 1.
                                                       Moles in assemblage
 Phase               SI  log IAP  log K(T, P)   Initial       Final       Delta
 
-CO2(g)           -3.50    -4.97     -1.47    1.000e+01   1.000e+01   2.401e-03
-Calcite           0.00    -8.48     -8.48    1.000e+01   9.997e+00  -2.932e-03
-Goethite          0.00    -1.00     -1.00    1.000e+01   1.000e+01   1.333e-03
-Gypsum           -1.05    -5.64     -4.58    0.000e+00           0   0.000e+00
-Pyrite           -0.00   -18.48    -18.48    1.000e+01   9.999e+00  -1.333e-03
+CO2(g)           -3.50    -4.97     -1.47    1.000e+01   1.000e+01   2.403e-03
+Calcite           0.00    -8.48     -8.48    1.000e+01   9.997e+00  -2.929e-03
+Goethite         -0.00    -1.00     -1.00    1.000e+01   1.000e+01   1.333e-03
+Gypsum           -1.06    -5.61     -4.55    0.000e+00           0   0.000e+00
+Pyrite            0.00   -18.48    -18.48    1.000e+01   9.999e+00  -1.333e-03
 
 -----------------------------Solution composition------------------------------
 
 	Elements           Molality       Moles
 
-	C                 5.312e-04   5.312e-04
-	Ca                2.932e-03   2.932e-03
+	C                 5.264e-04   5.264e-04
+	Ca                2.929e-03   2.929e-03
 	Cl                2.500e-03   2.500e-03
-	Fe                2.155e-08   2.155e-08
+	Fe                2.201e-08   2.201e-08
 	Na                2.500e-03   2.500e-03
 	S                 2.667e-03   2.667e-03
 
 ----------------------------Description of solution----------------------------
 
-                                       pH  =   7.979      Charge balance
-                                       pe  =  -3.966      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  25°C)  = 913
-                          Density (g/cm³)  =   0.99754
-                               Volume (L)  =   1.00300
-                        Viscosity (mPa s)  =   0.89303
+                                       pH  =   7.974      Charge balance
+                                       pe  =  -3.958      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm,  25°C)  = 921
+                          Density (g/cm³)  =   0.99755
+                               Volume (L)  =   1.00299
+                        Viscosity (mPa s)  =   0.89313
                         Activity of water  =   1.000
-                 Ionic strength (mol/kgw)  =   1.219e-02
+                 Ionic strength (mol/kgw)  =   1.251e-02
                        Mass of water (kg)  =   1.000e+00
-                 Total alkalinity (eq/kg)  =   5.303e-04
-                       Total CO2 (mol/kg)  =   5.312e-04
+                 Total alkalinity (eq/kg)  =   5.254e-04
+                       Total CO2 (mol/kg)  =   5.264e-04
                          Temperature (°C)  =  25.00
                   Electrical balance (eq)  =  -1.217e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
                                Iterations  =  25
                                   Total H  = 1.110111e+02
-                                  Total O  = 5.551754e+01
+                                  Total O  = 5.551753e+01
 
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
    Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
-   OH-             1.081e-06   9.635e-07    -5.966    -6.016    -0.050     -4.02
-   H+              1.158e-08   1.050e-08    -7.936    -7.979    -0.042      0.00
+   OH-             1.071e-06   9.533e-07    -5.970    -6.021    -0.051     -4.02
+   H+              1.172e-08   1.062e-08    -7.931    -7.974    -0.043      0.00
    H2O             5.551e+01   9.998e-01     1.744    -0.000     0.000     18.07
-C(-4)         2.093e-13
-   CH4             2.093e-13   2.099e-13   -12.679   -12.678     0.001     35.46
-C(4)          5.312e-04
-   HCO3-           5.077e-04   4.556e-04    -3.294    -3.341    -0.047     24.66
+C(-4)         1.967e-13
+   CH4             1.967e-13   1.973e-13   -12.706   -12.705     0.001     35.46
+C(4)          5.264e-04
+   HCO3-           5.030e-04   4.507e-04    -3.298    -3.346    -0.048     24.66
    CO2             1.074e-05   1.076e-05    -4.969    -4.968     0.001     34.43
-   CaCO3           5.548e-06   5.563e-06    -5.256    -5.255     0.001    -14.60
-   CaHCO3+         3.182e-06   2.861e-06    -5.497    -5.543    -0.046      9.73
-   CO3-2           3.139e-06   2.034e-06    -5.503    -5.692    -0.188     -3.63
-   NaHCO3          8.629e-07   8.678e-07    -6.064    -6.062     0.002     31.73
-   FeHCO3+         5.724e-10   5.115e-10    -9.242    -9.291    -0.049     (0)  
-   FeCO3           5.463e-10   5.478e-10    -9.263    -9.261     0.001     (0)  
+   CaCO3           5.547e-06   5.563e-06    -5.256    -5.255     0.001    -14.60
+   CaHCO3+         3.220e-06   2.892e-06    -5.492    -5.539    -0.047      9.73
+   CO3-2           3.087e-06   1.991e-06    -5.510    -5.701    -0.190     -3.62
+   NaHCO3          8.611e-07   8.661e-07    -6.065    -6.062     0.003     31.73
+   FeHCO3+         5.748e-10   5.130e-10    -9.240    -9.290    -0.049     (0)  
+   FeCO3           5.421e-10   5.436e-10    -9.266    -9.265     0.001     (0)  
    (CO2)2          2.119e-12   2.125e-12   -11.674   -11.673     0.001     68.87
-Ca            2.932e-03
-   Ca+2            2.514e-03   1.628e-03    -2.600    -2.788    -0.189    -17.90
-   CaSO4           4.092e-04   4.104e-04    -3.388    -3.387     0.001      7.50
-   CaCO3           5.548e-06   5.563e-06    -5.256    -5.255     0.001    -14.60
-   CaHCO3+         3.182e-06   2.861e-06    -5.497    -5.543    -0.046      9.73
-   CaOH+           2.878e-08   2.572e-08    -7.541    -7.590    -0.049     (0)  
-   CaHSO4+         3.171e-11   2.833e-11   -10.499   -10.548    -0.049     (0)  
+Ca            2.929e-03
+   Ca+2            2.580e-03   1.663e-03    -2.588    -2.779    -0.191    -17.89
+   CaSO4           3.406e-04   3.411e-04    -3.468    -3.467     0.001      7.22
+   CaCO3           5.547e-06   5.563e-06    -5.256    -5.255     0.001    -14.60
+   CaHCO3+         3.220e-06   2.892e-06    -5.492    -5.539    -0.047      9.73
+   CaOH+           2.913e-08   2.599e-08    -7.536    -7.585    -0.049     (0)  
+   CaHSO4+         3.400e-11   3.034e-11   -10.469   -10.518    -0.049     (0)  
 Cl            2.500e-03
-   Cl-             2.500e-03   2.230e-03    -2.602    -2.652    -0.050     18.15
-   FeCl+           3.868e-11   3.457e-11   -10.412   -10.461    -0.049     (0)  
-   HCl             7.975e-12   8.070e-12   -11.098   -11.093     0.005     (0)  
-   FeCl+2          1.211e-26   7.808e-27   -25.917   -26.107    -0.191     (0)  
-   FeCl2+          8.682e-29   7.779e-29   -28.061   -28.109    -0.048     (0)  
-   FeCl3           1.730e-32   1.735e-32   -31.762   -31.761     0.001     (0)  
-Fe(2)         2.155e-08
-   Fe+2            1.719e-08   1.123e-08    -7.765    -7.950    -0.185    -21.90
-   FeSO4           2.822e-09   2.830e-09    -8.549    -8.548     0.001     18.97
-   FeHCO3+         5.724e-10   5.115e-10    -9.242    -9.291    -0.049     (0)  
-   FeCO3           5.463e-10   5.478e-10    -9.263    -9.261     0.001     (0)  
-   FeOH+           3.772e-10   3.380e-10    -9.423    -9.471    -0.048     (0)  
-   FeCl+           3.868e-11   3.457e-11   -10.412   -10.461    -0.049     (0)  
-   Fe(OH)2         2.730e-13   2.738e-13   -12.564   -12.563     0.001     (0)  
-   Fe(OH)3-        1.081e-15   9.684e-16   -14.966   -15.014    -0.048     (0)  
-   FeHSO4+         2.186e-16   1.954e-16   -15.660   -15.709    -0.049     (0)  
-   Fe(HS)2         2.784e-18   2.792e-18   -17.555   -17.554     0.001     (0)  
-   Fe(HS)3-        1.797e-25   1.606e-25   -24.745   -24.794    -0.049     (0)  
+   Cl-             2.500e-03   2.228e-03    -2.602    -2.652    -0.050     18.15
+   FeCl+           3.921e-11   3.500e-11   -10.407   -10.456    -0.049     (0)  
+   HCl             8.047e-12   8.146e-12   -11.094   -11.089     0.005     (0)  
+   FeCl+2          1.255e-26   8.051e-27   -25.901   -26.094    -0.193     (0)  
+   FeCl2+          8.951e-29   8.011e-29   -28.048   -28.096    -0.048     (0)  
+   FeCl3           1.779e-32   1.785e-32   -31.750   -31.748     0.001     (0)  
+Fe(2)         2.201e-08
+   Fe+2            1.750e-08   1.138e-08    -7.757    -7.944    -0.187    -21.90
+   FeSO4           2.967e-09   2.976e-09    -8.528    -8.526     0.001     30.28
+   FeHCO3+         5.748e-10   5.130e-10    -9.240    -9.290    -0.049     (0)  
+   FeCO3           5.421e-10   5.436e-10    -9.266    -9.265     0.001     (0)  
+   FeOH+           3.787e-10   3.390e-10    -9.422    -9.470    -0.048     (0)  
+   FeCl+           3.921e-11   3.500e-11   -10.407   -10.456    -0.049     (0)  
+   Fe(OH)2         2.709e-13   2.717e-13   -12.567   -12.566     0.001     (0)  
+   Fe(OH)3-        1.062e-15   9.508e-16   -14.974   -15.022    -0.048     (0)  
+   FeHSO4+         2.326e-16   2.076e-16   -15.633   -15.683    -0.049     (0)  
+   Fe(HS)2         2.741e-18   2.749e-18   -17.562   -17.561     0.001     (0)  
+   Fe(HS)3-        1.746e-25   1.559e-25   -24.758   -24.807    -0.049     (0)  
 Fe(3)         3.263e-14
    Fe(OH)3         2.746e-14   2.754e-14   -13.561   -13.560     0.001     (0)  
-   Fe(OH)4-        2.664e-15   2.391e-15   -14.574   -14.621    -0.047     (0)  
-   Fe(OH)2+        2.503e-15   2.246e-15   -14.602   -14.649    -0.047     (0)  
-   FeOH+2          1.105e-19   7.124e-20   -18.957   -19.147    -0.191     (0)  
-   FeSO4+          2.011e-24   1.802e-24   -23.697   -23.744    -0.048     (0)  
-   Fe+3            2.794e-25   1.159e-25   -24.554   -24.936    -0.382     (0)  
-   Fe(SO4)2-       6.252e-26   5.587e-26   -25.204   -25.253    -0.049     (0)  
-   FeCl+2          1.211e-26   7.808e-27   -25.917   -26.107    -0.191     (0)  
-   FeCl2+          8.682e-29   7.779e-29   -28.061   -28.109    -0.048     (0)  
-   FeHSO4+2        7.946e-32   5.067e-32   -31.100   -31.295    -0.195     (0)  
-   FeCl3           1.730e-32   1.735e-32   -31.762   -31.761     0.001     (0)  
-   Fe2(OH)2+4      8.262e-37   1.366e-37   -36.083   -36.865    -0.782     (0)  
-   Fe3(OH)4+5      0.000e+00   0.000e+00   -47.972   -49.193    -1.221     (0)  
-H(0)          1.333e-11
-   H2              6.663e-12   6.682e-12   -11.176   -11.175     0.001     28.61
+   Fe(OH)4-        2.639e-15   2.365e-15   -14.579   -14.626    -0.048     (0)  
+   Fe(OH)2+        2.533e-15   2.270e-15   -14.596   -14.644    -0.048     (0)  
+   FeOH+2          1.134e-19   7.278e-20   -18.945   -19.138    -0.193     (0)  
+   FeSO4+          2.156e-24   1.929e-24   -23.666   -23.715    -0.048     (0)  
+   Fe+3            2.910e-25   1.197e-25   -24.536   -24.922    -0.386     (0)  
+   Fe(SO4)2-       6.953e-26   6.206e-26   -25.158   -25.207    -0.049     (0)  
+   FeCl+2          1.255e-26   8.051e-27   -25.901   -26.094    -0.193     (0)  
+   FeCl2+          8.951e-29   8.011e-29   -28.048   -28.096    -0.048     (0)  
+   FeHSO4+2        8.644e-32   5.485e-32   -31.063   -31.261    -0.198     (0)  
+   FeCl3           1.779e-32   1.785e-32   -31.750   -31.748     0.001     (0)  
+   Fe2(OH)2+4      8.795e-37   1.426e-37   -36.056   -36.846    -0.790     (0)  
+   Fe3(OH)4+5      0.000e+00   0.000e+00   -47.935   -49.170    -1.235     (0)  
+H(0)          1.312e-11
+   H2              6.561e-12   6.580e-12   -11.183   -11.182     0.001     28.61
 Na            2.500e-03
-   Na+             2.443e-03   2.187e-03    -2.612    -2.660    -0.048     -1.36
-   NaSO4-          5.622e-05   5.046e-05    -4.250    -4.297    -0.047    -14.46
-   NaHCO3          8.629e-07   8.678e-07    -6.064    -6.062     0.002     31.73
+   Na+             2.467e-03   2.206e-03    -2.608    -2.656    -0.049     -1.36
+   NaSO4-          3.191e-05   2.849e-05    -4.496    -4.545    -0.049     17.06
+   NaHCO3          8.611e-07   8.661e-07    -6.065    -6.062     0.003     31.73
+   Na2SO4          3.057e-11   3.065e-11   -10.515   -10.514     0.001     47.96
 O(0)          0.000e+00
-   O2              0.000e+00   0.000e+00   -70.031   -70.030     0.001     30.40
-S(-2)         6.410e-10
-   HS-             5.926e-10   5.282e-10    -9.227    -9.277    -0.050     20.68
-   H2S             4.837e-11   4.851e-11   -10.315   -10.314     0.001     36.27
-   S-2             9.422e-15   6.074e-15   -14.026   -14.217    -0.191     (0)  
-   Fe(HS)2         2.784e-18   2.792e-18   -17.555   -17.554     0.001     (0)  
-   (H2S)2          1.237e-22   1.240e-22   -21.908   -21.907     0.001     30.09
-   Fe(HS)3-        1.797e-25   1.606e-25   -24.745   -24.794    -0.049     (0)  
+   O2              0.000e+00   0.000e+00   -70.000   -69.999     0.001     30.40
+S(-2)         6.331e-10
+   HS-             5.849e-10   5.206e-10    -9.233    -9.283    -0.051     20.68
+   H2S             4.818e-11   4.832e-11   -10.317   -10.316     0.001     36.27
+   S-2             9.232e-15   5.923e-15   -14.035   -14.227    -0.193     (0)  
+   Fe(HS)2         2.741e-18   2.749e-18   -17.562   -17.561     0.001     (0)  
+   (H2S)2          1.227e-22   1.230e-22   -21.911   -21.910     0.001     30.09
+   Fe(HS)3-        1.746e-25   1.559e-25   -24.758   -24.807    -0.049     (0)  
 S(6)          2.667e-03
-   SO4-2           2.201e-03   1.417e-03    -2.657    -2.848    -0.191     18.23
-   CaSO4           4.092e-04   4.104e-04    -3.388    -3.387     0.001      7.50
-   NaSO4-          5.622e-05   5.046e-05    -4.250    -4.297    -0.047    -14.46
-   FeSO4           2.822e-09   2.830e-09    -8.549    -8.548     0.001     18.97
-   HSO4-           1.620e-09   1.447e-09    -8.791    -8.839    -0.049     40.35
-   CaHSO4+         3.171e-11   2.833e-11   -10.499   -10.548    -0.049     (0)  
-   FeHSO4+         2.186e-16   1.954e-16   -15.660   -15.709    -0.049     (0)  
-   FeSO4+          2.011e-24   1.802e-24   -23.697   -23.744    -0.048     (0)  
-   Fe(SO4)2-       6.252e-26   5.587e-26   -25.204   -25.253    -0.049     (0)  
-   FeHSO4+2        7.946e-32   5.067e-32   -31.100   -31.295    -0.195     (0)  
+   SO4-2           2.294e-03   1.470e-03    -2.639    -2.833    -0.193     14.71
+   CaSO4           3.406e-04   3.411e-04    -3.468    -3.467     0.001      7.22
+   NaSO4-          3.191e-05   2.849e-05    -4.496    -4.545    -0.049     17.06
+   FeSO4           2.967e-09   2.976e-09    -8.528    -8.526     0.001     30.28
+   HSO4-           1.700e-09   1.517e-09    -8.770    -8.819    -0.049     40.35
+   CaHSO4+         3.400e-11   3.034e-11   -10.469   -10.518    -0.049     (0)  
+   Na2SO4          3.057e-11   3.065e-11   -10.515   -10.514     0.001     47.96
+   FeHSO4+         2.326e-16   2.076e-16   -15.633   -15.683    -0.049     (0)  
+   FeSO4+          2.156e-24   1.929e-24   -23.666   -23.715    -0.048     (0)  
+   Fe(SO4)2-       6.953e-26   6.206e-26   -25.158   -25.207    -0.049     (0)  
+   FeHSO4+2        8.644e-32   5.485e-32   -31.063   -31.261    -0.198     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
-  Anhydrite        -1.36     -5.64   -4.28  CaSO4
+  Anhydrite        -1.30     -5.61   -4.31  CaSO4
   Aragonite        -0.14     -8.48   -8.34  CaCO3
   Calcite           0.00     -8.48   -8.48  CaCO3
-  CH4(g)           -9.88    -12.68   -2.80  CH4
+  CH4(g)           -9.90    -12.70   -2.80  CH4
   CO2(g)           -3.50     -4.97   -1.47  CO2	 Pressure   0.0 atm, phi 1.000
   Fe(OH)3(a)       -5.89     -1.00    4.89  Fe(OH)3
-  FeS(ppt)         -5.33     -9.25   -3.92  FeS
-  Goethite          0.00     -1.00   -1.00  FeOOH
-  Gypsum           -1.05     -5.64   -4.58  CaSO4:2H2O
-  H2(g)            -8.07    -11.18   -3.10  H2
+  FeS(ppt)         -5.34     -9.25   -3.92  FeS
+  Goethite         -0.00     -1.00   -1.00  FeOOH
+  Gypsum           -1.06     -5.61   -4.55  CaSO4:2H2O
+  H2(g)            -8.08    -11.18   -3.10  H2
   H2O(g)           -1.50     -0.00    1.50  H2O
   H2S(g)           -9.32    -17.26   -7.94  H2S
   Halite           -6.88     -5.31    1.57  NaCl
   Hematite          2.01     -2.00   -4.01  Fe2O3
-  Mackinawite      -4.60     -9.25   -4.65  FeS
-  Melanterite      -8.59    -10.80   -2.21  FeSO4:7H2O
-  Mirabilite       -6.93     -8.17   -1.24  Na2SO4:10H2O
-  O2(g)           -67.14    -70.03   -2.89  O2
-  Pyrite           -0.00    -18.48  -18.48  FeS2
+  Mackinawite      -4.61     -9.25   -4.65  FeS
+  Melanterite      -8.57    -10.78   -2.21  FeSO4:7H2O
+  Mirabilite       -7.44     -8.15   -0.71  Na2SO4:10H2O
+  O2(g)           -67.11    -70.00   -2.89  O2
+  Pyrite            0.00    -18.48  -18.48  FeS2
   Siderite         -2.75    -13.64  -10.89  FeCO3
-  Sulfur           -7.17     -2.29    4.88  S
-  Thenardite       -7.87     -8.17   -0.30  Na2SO4
+  Sulfur           -7.17     -2.28    4.88  S
+  Thenardite       -8.80     -8.15    0.65  Na2SO4
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -665,156 +669,158 @@ Reaction 1.
                                                       Moles in assemblage
 Phase               SI  log IAP  log K(T, P)   Initial       Final       Delta
 
-CO2(g)           -3.50    -4.97     -1.47    1.000e+01   1.001e+01   5.112e-03
-Calcite           0.00    -8.48     -8.48    1.000e+01   9.994e+00  -5.552e-03
+CO2(g)           -3.50    -4.97     -1.47    1.000e+01   1.001e+01   5.115e-03
+Calcite           0.00    -8.48     -8.48    1.000e+01   9.994e+00  -5.550e-03
 Goethite         -0.00    -1.00     -1.00    1.000e+01   1.000e+01   2.667e-03
-Gypsum           -0.64    -5.22     -4.58    0.000e+00           0   0.000e+00
-Pyrite           -0.00   -18.48    -18.48    1.000e+01   9.997e+00  -2.667e-03
+Gypsum           -0.64    -5.19     -4.55    0.000e+00           0   0.000e+00
+Pyrite            0.00   -18.48    -18.48    1.000e+01   9.997e+00  -2.667e-03
 
 -----------------------------Solution composition------------------------------
 
 	Elements           Molality       Moles
 
-	C                 4.402e-04   4.402e-04
-	Ca                5.553e-03   5.552e-03
+	C                 4.354e-04   4.354e-04
+	Ca                5.550e-03   5.550e-03
 	Cl                5.000e-03   5.000e-03
-	Fe                3.499e-08   3.499e-08
+	Fe                3.609e-08   3.609e-08
 	Na                5.000e-03   5.000e-03
 	S                 5.333e-03   5.333e-03
 
 ----------------------------Description of solution----------------------------
 
-                                       pH  =   7.879      Charge balance
-                                       pe  =  -3.812      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  25°C)  = 1657
-                          Density (g/cm³)  =   0.99799
-                               Volume (L)  =   1.00304
-                        Viscosity (mPa s)  =   0.89444
+                                       pH  =   7.873      Charge balance
+                                       pe  =  -3.801      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm,  25°C)  = 1674
+                          Density (g/cm³)  =   0.99801
+                               Volume (L)  =   1.00302
+                        Viscosity (mPa s)  =   0.89451
                         Activity of water  =   1.000
-                 Ionic strength (mol/kgw)  =   2.237e-02
+                 Ionic strength (mol/kgw)  =   2.316e-02
                        Mass of water (kg)  =   1.000e+00
-                 Total alkalinity (eq/kg)  =   4.382e-04
-                       Total CO2 (mol/kg)  =   4.402e-04
+                 Total alkalinity (eq/kg)  =   4.333e-04
+                       Total CO2 (mol/kg)  =   4.354e-04
                          Temperature (°C)  =  25.00
                   Electrical balance (eq)  =  -1.217e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
                                Iterations  =  25
                                   Total H  = 1.110098e+02
-                                  Total O  = 5.552732e+01
+                                  Total O  = 5.552730e+01
 
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
    Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
-   OH-             8.902e-07   7.663e-07    -6.051    -6.116    -0.065     -3.97
-   H+              1.491e-08   1.320e-08    -7.826    -7.879    -0.053      0.00
+   OH-             8.802e-07   7.560e-07    -6.055    -6.121    -0.066     -3.97
+   H+              1.514e-08   1.338e-08    -7.820    -7.873    -0.054      0.00
    H2O             5.551e+01   9.997e-01     1.744    -0.000     0.000     18.07
-C(-4)         7.558e-14
-   CH4             7.558e-14   7.597e-14   -13.122   -13.119     0.002     35.46
-C(4)          4.402e-04
-   HCO3-           4.163e-04   3.623e-04    -3.381    -3.441    -0.060     24.70
-   CO2             1.072e-05   1.076e-05    -4.970    -4.968     0.001     34.43
-   CaCO3           5.535e-06   5.563e-06    -5.257    -5.255     0.002    -14.60
-   CaHCO3+         4.119e-06   3.596e-06    -5.385    -5.444    -0.059      9.75
-   CO3-2           2.242e-06   1.287e-06    -5.649    -5.890    -0.241     -3.47
-   NaHCO3          1.305e-06   1.319e-06    -5.884    -5.880     0.004     31.73
-   FeHCO3+         6.547e-10   5.664e-10    -9.184    -9.247    -0.063     (0)  
-   FeCO3           4.801e-10   4.825e-10    -9.319    -9.316     0.002     (0)  
+C(-4)         6.972e-14
+   CH4             6.972e-14   7.010e-14   -13.157   -13.154     0.002     35.46
+C(4)          4.354e-04
+   HCO3-           4.115e-04   3.575e-04    -3.386    -3.447    -0.061     24.71
+   CO2             1.072e-05   1.076e-05    -4.970    -4.968     0.002     34.43
+   CaCO3           5.534e-06   5.563e-06    -5.257    -5.255     0.002    -14.60
+   CaHCO3+         4.183e-06   3.645e-06    -5.379    -5.438    -0.060      9.75
+   CO3-2           2.199e-06   1.253e-06    -5.658    -5.902    -0.244     -3.46
+   NaHCO3          1.305e-06   1.319e-06    -5.884    -5.880     0.005     31.73
+   FeHCO3+         6.583e-10   5.683e-10    -9.182    -9.245    -0.064     (0)  
+   FeCO3           4.752e-10   4.777e-10    -9.323    -9.321     0.002     (0)  
    (CO2)2          2.114e-12   2.125e-12   -11.675   -11.673     0.002     68.87
-Ca            5.553e-03
-   Ca+2            4.485e-03   2.573e-03    -2.348    -2.590    -0.241    -17.79
-   CaSO4           1.058e-03   1.064e-03    -2.975    -2.973     0.002      7.50
-   CaCO3           5.535e-06   5.563e-06    -5.257    -5.255     0.002    -14.60
-   CaHCO3+         4.119e-06   3.596e-06    -5.385    -5.444    -0.059      9.75
-   CaOH+           3.737e-08   3.233e-08    -7.427    -7.490    -0.063     (0)  
-   CaHSO4+         1.067e-10   9.230e-11    -9.972   -10.035    -0.063     (0)  
+Ca            5.550e-03
+   Ca+2            4.643e-03   2.644e-03    -2.333    -2.578    -0.245    -17.79
+   CaSO4           8.974e-04   8.996e-04    -3.047    -3.046     0.001      7.22
+   CaCO3           5.534e-06   5.563e-06    -5.257    -5.255     0.002    -14.60
+   CaHCO3+         4.183e-06   3.645e-06    -5.379    -5.438    -0.060      9.75
+   CaOH+           3.796e-08   3.277e-08    -7.421    -7.485    -0.064     (0)  
+   CaHSO4+         1.169e-10   1.009e-10    -9.932    -9.996    -0.064     (0)  
 Cl            5.000e-03
-   Cl-             5.000e-03   4.311e-03    -2.301    -2.365    -0.064     18.18
-   FeCl+           1.075e-10   9.302e-11    -9.968   -10.031    -0.063     (0)  
-   HCl             1.919e-11   1.961e-11   -10.717   -10.708     0.010     (0)  
-   FeCl+2          5.272e-26   2.999e-26   -25.278   -25.523    -0.245     (0)  
-   FeCl2+          6.651e-28   5.776e-28   -27.177   -27.238    -0.061     (0)  
-   FeCl3           2.478e-31   2.490e-31   -30.606   -30.604     0.002     (0)  
-Fe(2)         3.499e-08
-   Fe+2            2.689e-08   1.563e-08    -7.570    -7.806    -0.236    -21.80
-   FeSO4           6.427e-09   6.460e-09    -8.192    -8.190     0.002     18.97
-   FeHCO3+         6.547e-10   5.664e-10    -9.184    -9.247    -0.063     (0)  
-   FeCO3           4.801e-10   4.825e-10    -9.319    -9.316     0.002     (0)  
-   FeOH+           4.309e-10   3.742e-10    -9.366    -9.427    -0.061     (0)  
-   FeCl+           1.075e-10   9.302e-11    -9.968   -10.031    -0.063     (0)  
-   Fe(OH)2         2.399e-13   2.411e-13   -12.620   -12.618     0.002     (0)  
-   Fe(OH)3-        7.810e-16   6.783e-16   -15.107   -15.169    -0.061     (0)  
-   FeHSO4+         6.481e-16   5.607e-16   -15.188   -15.251    -0.063     (0)  
-   Fe(HS)2         2.154e-18   2.165e-18   -17.667   -17.664     0.002     (0)  
-   Fe(HS)3-        1.075e-25   9.297e-26   -24.969   -25.032    -0.063     (0)  
-Fe(3)         3.282e-14
+   Cl-             5.000e-03   4.302e-03    -2.301    -2.366    -0.065     18.19
+   FeCl+           1.094e-10   9.442e-11    -9.961   -10.025    -0.064     (0)  
+   HCl             1.939e-11   1.983e-11   -10.712   -10.703     0.010     (0)  
+   FeCl+2          5.522e-26   3.117e-26   -25.258   -25.506    -0.248     (0)  
+   FeCl2+          6.910e-28   5.990e-28   -27.161   -27.223    -0.062     (0)  
+   FeCl3           2.563e-31   2.577e-31   -30.591   -30.589     0.002     (0)  
+Fe(2)         3.609e-08
+   Fe+2            2.756e-08   1.590e-08    -7.560    -7.799    -0.239    -21.79
+   FeSO4           6.860e-09   6.897e-09    -8.164    -8.161     0.002     30.28
+   FeHCO3+         6.583e-10   5.683e-10    -9.182    -9.245    -0.064     (0)  
+   FeCO3           4.752e-10   4.777e-10    -9.323    -9.321     0.002     (0)  
+   FeOH+           4.332e-10   3.755e-10    -9.363    -9.425    -0.062     (0)  
+   FeCl+           1.094e-10   9.442e-11    -9.961   -10.025    -0.064     (0)  
+   Fe(OH)2         2.375e-13   2.387e-13   -12.624   -12.622     0.002     (0)  
+   Fe(OH)3-        7.643e-16   6.625e-16   -15.117   -15.179    -0.062     (0)  
+   FeHSO4+         7.028e-16   6.067e-16   -15.153   -15.217    -0.064     (0)  
+   Fe(HS)2         2.111e-18   2.122e-18   -17.675   -17.673     0.002     (0)  
+   Fe(HS)3-        1.036e-25   8.944e-26   -24.985   -25.048    -0.064     (0)  
+Fe(3)         3.284e-14
    Fe(OH)3         2.739e-14   2.753e-14   -13.562   -13.560     0.002     (0)  
-   Fe(OH)2+        3.243e-15   2.823e-15   -14.489   -14.549    -0.060     (0)  
-   Fe(OH)4-        2.184e-15   1.901e-15   -14.661   -14.721    -0.060     (0)  
-   FeOH+2          1.979e-19   1.126e-19   -18.703   -18.948    -0.245     (0)  
-   FeSO4+          6.759e-24   5.870e-24   -23.170   -23.231    -0.061     (0)  
-   Fe+3            6.894e-25   2.304e-25   -24.162   -24.638    -0.476     (0)  
-   Fe(SO4)2-       3.451e-25   2.985e-25   -24.462   -24.525    -0.063     (0)  
-   FeCl+2          5.272e-26   2.999e-26   -25.278   -25.523    -0.245     (0)  
-   FeCl2+          6.651e-28   5.776e-28   -27.177   -27.238    -0.061     (0)  
-   FeHSO4+2        3.706e-31   2.076e-31   -30.431   -30.683    -0.252     (0)  
-   FeCl3           2.478e-31   2.490e-31   -30.606   -30.604     0.002     (0)  
-   Fe2(OH)2+4      3.468e-36   3.413e-37   -35.460   -36.467    -1.007     (0)  
-   Fe3(OH)4+5      0.000e+00   0.000e+00   -47.123   -48.696    -1.573     (0)  
-H(0)          1.031e-11
-   H2              5.156e-12   5.183e-12   -11.288   -11.285     0.002     28.61
+   Fe(OH)2+        3.294e-15   2.861e-15   -14.482   -14.543    -0.061     (0)  
+   Fe(OH)4-        2.159e-15   1.876e-15   -14.666   -14.727    -0.061     (0)  
+   FeOH+2          2.050e-19   1.157e-19   -18.688   -18.937    -0.248     (0)  
+   FeSO4+          7.403e-24   6.417e-24   -23.131   -23.193    -0.062     (0)  
+   Fe+3            7.275e-25   2.399e-25   -24.138   -24.620    -0.482     (0)  
+   Fe(SO4)2-       3.966e-25   3.424e-25   -24.402   -24.465    -0.064     (0)  
+   FeCl+2          5.522e-26   3.117e-26   -25.258   -25.506    -0.248     (0)  
+   FeCl2+          6.910e-28   5.990e-28   -27.161   -27.223    -0.062     (0)  
+   FeHSO4+2        4.140e-31   2.300e-31   -30.383   -30.638    -0.255     (0)  
+   FeCl3           2.563e-31   2.577e-31   -30.591   -30.589     0.002     (0)  
+   Fe2(OH)2+4      3.782e-36   3.603e-37   -35.422   -36.443    -1.021     (0)  
+   Fe3(OH)4+5      0.000e+00   0.000e+00   -47.071   -48.667    -1.596     (0)  
+H(0)          1.010e-11
+   H2              5.052e-12   5.079e-12   -11.296   -11.294     0.002     28.61
 Na            5.000e-03
-   Na+             4.817e-03   4.179e-03    -2.317    -2.379    -0.062     -1.31
-   NaSO4-          1.816e-04   1.581e-04    -3.741    -3.801    -0.060    -12.22
-   NaHCO3          1.305e-06   1.319e-06    -5.884    -5.880     0.004     31.73
+   Na+             4.894e-03   4.237e-03    -2.310    -2.373    -0.063     -1.31
+   NaSO4-          1.051e-04   9.080e-05    -3.978    -4.042    -0.064     17.30
+   NaHCO3          1.305e-06   1.319e-06    -5.884    -5.880     0.005     31.73
+   Na2SO4          1.867e-10   1.876e-10    -9.729    -9.727     0.002     47.96
 O(0)          0.000e+00
-   O2              0.000e+00   0.000e+00   -69.812   -69.809     0.002     30.40
-S(-2)         5.033e-10
-   HS-             4.580e-10   3.943e-10    -9.339    -9.404    -0.065     20.71
-   H2S             4.528e-11   4.552e-11   -10.344   -10.342     0.002     36.27
-   S-2             6.339e-15   3.607e-15   -14.198   -14.443    -0.245     (0)  
-   Fe(HS)2         2.154e-18   2.165e-18   -17.667   -17.664     0.002     (0)  
-   (H2S)2          1.086e-22   1.092e-22   -21.964   -21.962     0.002     30.09
-   Fe(HS)3-        1.075e-25   9.297e-26   -24.969   -25.032    -0.063     (0)  
+   O2              0.000e+00   0.000e+00   -69.777   -69.774     0.002     30.40
+S(-2)         4.956e-10
+   HS-             4.506e-10   3.870e-10    -9.346    -9.412    -0.066     20.72
+   H2S             4.505e-11   4.529e-11   -10.346   -10.344     0.002     36.27
+   S-2             6.188e-15   3.493e-15   -14.208   -14.457    -0.248     (0)  
+   Fe(HS)2         2.111e-18   2.122e-18   -17.675   -17.673     0.002     (0)  
+   (H2S)2          1.075e-22   1.081e-22   -21.969   -21.966     0.002     30.09
+   Fe(HS)3-        1.036e-25   8.944e-26   -24.985   -25.048    -0.064     (0)  
 S(6)          5.333e-03
-   SO4-2           4.094e-03   2.324e-03    -2.388    -2.634    -0.246     19.46
-   CaSO4           1.058e-03   1.064e-03    -2.975    -2.973     0.002      7.50
-   NaSO4-          1.816e-04   1.581e-04    -3.741    -3.801    -0.060    -12.22
-   FeSO4           6.427e-09   6.460e-09    -8.192    -8.190     0.002     18.97
-   HSO4-           3.449e-09   2.984e-09    -8.462    -8.525    -0.063     40.39
-   CaHSO4+         1.067e-10   9.230e-11    -9.972   -10.035    -0.063     (0)  
-   FeHSO4+         6.481e-16   5.607e-16   -15.188   -15.251    -0.063     (0)  
-   FeSO4+          6.759e-24   5.870e-24   -23.170   -23.231    -0.061     (0)  
-   Fe(SO4)2-       3.451e-25   2.985e-25   -24.462   -24.525    -0.063     (0)  
-   FeHSO4+2        3.706e-31   2.076e-31   -30.431   -30.683    -0.252     (0)  
+   SO4-2           4.331e-03   2.439e-03    -2.363    -2.613    -0.249     14.79
+   CaSO4           8.974e-04   8.996e-04    -3.047    -3.046     0.001      7.22
+   NaSO4-          1.051e-04   9.080e-05    -3.978    -4.042    -0.064     17.30
+   FeSO4           6.860e-09   6.897e-09    -8.164    -8.161     0.002     30.28
+   HSO4-           3.677e-09   3.174e-09    -8.435    -8.498    -0.064     40.39
+   Na2SO4          1.867e-10   1.876e-10    -9.729    -9.727     0.002     47.96
+   CaHSO4+         1.169e-10   1.009e-10    -9.932    -9.996    -0.064     (0)  
+   FeHSO4+         7.028e-16   6.067e-16   -15.153   -15.217    -0.064     (0)  
+   FeSO4+          7.403e-24   6.417e-24   -23.131   -23.193    -0.062     (0)  
+   Fe(SO4)2-       3.966e-25   3.424e-25   -24.402   -24.465    -0.064     (0)  
+   FeHSO4+2        4.140e-31   2.300e-31   -30.383   -30.638    -0.255     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
-  Anhydrite        -0.95     -5.22   -4.28  CaSO4
+  Anhydrite        -0.88     -5.19   -4.31  CaSO4
   Aragonite        -0.14     -8.48   -8.34  CaCO3
   Calcite           0.00     -8.48   -8.48  CaCO3
-  CH4(g)          -10.32    -13.12   -2.80  CH4
+  CH4(g)          -10.35    -13.15   -2.80  CH4
   CO2(g)           -3.50     -4.97   -1.47  CO2	 Pressure   0.0 atm, phi 1.000
   Fe(OH)3(a)       -5.89     -1.00    4.89  Fe(OH)3
-  FeS(ppt)         -5.42     -9.33   -3.92  FeS
+  FeS(ppt)         -5.42     -9.34   -3.92  FeS
   Goethite         -0.00     -1.00   -1.00  FeOOH
-  Gypsum           -0.64     -5.22   -4.58  CaSO4:2H2O
-  H2(g)            -8.18    -11.29   -3.10  H2
+  Gypsum           -0.64     -5.19   -4.55  CaSO4:2H2O
+  H2(g)            -8.19    -11.29   -3.10  H2
   H2O(g)           -1.50     -0.00    1.50  H2O
-  H2S(g)           -9.35    -17.28   -7.94  H2S
+  H2S(g)           -9.35    -17.29   -7.94  H2S
   Halite           -6.31     -4.74    1.57  NaCl
   Hematite          2.01     -2.00   -4.01  Fe2O3
-  Mackinawite      -4.68     -9.33   -4.65  FeS
-  Melanterite      -8.23    -10.44   -2.21  FeSO4:7H2O
-  Mirabilite       -6.15     -7.39   -1.24  Na2SO4:10H2O
-  O2(g)           -66.92    -69.81   -2.89  O2
-  Pyrite           -0.00    -18.48  -18.48  FeS2
+  Mackinawite      -4.69     -9.34   -4.65  FeS
+  Melanterite      -8.20    -10.41   -2.21  FeSO4:7H2O
+  Mirabilite       -6.65     -7.36   -0.71  Na2SO4:10H2O
+  O2(g)           -66.88    -69.77   -2.89  O2
+  Pyrite            0.00    -18.48  -18.48  FeS2
   Siderite         -2.81    -13.70  -10.89  FeCO3
-  Sulfur           -7.09     -2.21    4.88  S
-  Thenardite       -7.09     -7.39   -0.30  Na2SO4
+  Sulfur           -7.08     -2.20    4.88  S
+  Thenardite       -8.01     -7.36    0.65  Na2SO4
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -847,155 +853,157 @@ Reaction 1.
 Phase               SI  log IAP  log K(T, P)   Initial       Final       Delta
 
 CO2(g)           -3.50    -4.97     -1.47    1.000e+01   1.002e+01   1.583e-02
-Calcite           0.00    -8.48     -8.48    1.000e+01   9.984e+00  -1.617e-02
-Goethite         -0.00    -1.00     -1.00    1.000e+01   1.001e+01   8.000e-03
-Gypsum           -0.03    -4.61     -4.58    0.000e+00           0   0.000e+00
-Pyrite            0.00   -18.48    -18.48    1.000e+01   9.992e+00  -8.000e-03
+Calcite           0.00    -8.48     -8.48    1.000e+01   9.984e+00  -1.616e-02
+Goethite          0.00    -1.00     -1.00    1.000e+01   1.001e+01   8.000e-03
+Gypsum           -0.01    -4.56     -4.55    0.000e+00           0   0.000e+00
+Pyrite           -0.00   -18.48    -18.48    1.000e+01   9.992e+00  -8.000e-03
 
 -----------------------------Solution composition------------------------------
 
 	Elements           Molality       Moles
 
-	C                 3.341e-04   3.340e-04
-	Ca                1.617e-02   1.617e-02
+	C                 3.304e-04   3.304e-04
+	Ca                1.616e-02   1.616e-02
 	Cl                1.500e-02   1.500e-02
-	Fe                8.228e-08   8.227e-08
+	Fe                8.610e-08   8.609e-08
 	Na                1.500e-02   1.500e-02
 	S                 1.600e-02   1.600e-02
 
 ----------------------------Description of solution----------------------------
 
-                                       pH  =   7.722      Charge balance
-                                       pe  =  -3.572      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  25°C)  = 4332
-                          Density (g/cm³)  =   0.99980
-                               Volume (L)  =   1.00321
-                        Viscosity (mPa s)  =   0.89930
+                                       pH  =   7.715      Charge balance
+                                       pe  =  -3.559      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm,  25°C)  = 4388
+                          Density (g/cm³)  =   0.99986
+                               Volume (L)  =   1.00315
+                        Viscosity (mPa s)  =   0.89941
                         Activity of water  =   0.999
-                 Ionic strength (mol/kgw)  =   6.003e-02
+                 Ionic strength (mol/kgw)  =   6.301e-02
                        Mass of water (kg)  =   9.999e-01
-                 Total alkalinity (eq/kg)  =   3.310e-04
-                       Total CO2 (mol/kg)  =   3.341e-04
+                 Total alkalinity (eq/kg)  =   3.273e-04
+                       Total CO2 (mol/kg)  =   3.304e-04
                          Temperature (°C)  =  25.00
-                  Electrical balance (eq)  =  -1.211e-09
+                  Electrical balance (eq)  =  -1.213e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
                                Iterations  =  25
                                   Total H  = 1.110044e+02
-                                  Total O  = 5.556705e+01
+                                  Total O  = 5.556704e+01
 
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
    Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
-   OH-             6.668e-07   5.327e-07    -6.176    -6.274    -0.097     -3.84
-   H+              2.243e-08   1.898e-08    -7.649    -7.722    -0.072      0.00
+   OH-             6.592e-07   5.244e-07    -6.181    -6.280    -0.099     -3.83
+   H+              2.284e-08   1.928e-08    -7.641    -7.715    -0.073      0.00
    H2O             5.551e+01   9.990e-01     1.744    -0.000     0.000     18.07
-C(-4)         1.646e-14
-   CH4             1.646e-14   1.669e-14   -13.784   -13.778     0.006     35.46
-C(4)          3.341e-04
-   HCO3-           3.078e-04   2.519e-04    -3.512    -3.599    -0.087     24.82
+C(-4)         1.474e-14
+   CH4             1.474e-14   1.496e-14   -13.831   -13.825     0.006     35.46
+C(4)          3.304e-04
+   HCO3-           3.041e-04   2.480e-04    -3.517    -3.606    -0.089     24.83
    CO2             1.066e-05   1.076e-05    -4.972    -4.968     0.004     34.43
-   CaHCO3+         6.277e-06   5.170e-06    -5.202    -5.286    -0.084      9.80
-   CaCO3           5.487e-06   5.563e-06    -5.261    -5.255     0.006    -14.60
-   NaHCO3          2.424e-06   2.492e-06    -5.615    -5.603     0.012     31.73
-   CO3-2           1.388e-06   6.223e-07    -5.858    -6.206    -0.348     -3.08
-   FeHCO3+         8.315e-10   6.740e-10    -9.080    -9.171    -0.091     (0)  
-   FeCO3           3.940e-10   3.995e-10    -9.405    -9.399     0.006     (0)  
-   (CO2)2          2.096e-12   2.125e-12   -11.679   -11.673     0.006     68.87
-Ca            1.617e-02
-   Ca+2            1.182e-02   5.322e-03    -1.927    -2.274    -0.347    -17.57
-   CaSO4           4.337e-03   4.397e-03    -2.363    -2.357     0.006      7.50
-   CaHCO3+         6.277e-06   5.170e-06    -5.202    -5.286    -0.084      9.80
-   CaCO3           5.487e-06   5.563e-06    -5.261    -5.255     0.006    -14.60
-   CaOH+           5.734e-08   4.648e-08    -7.242    -7.333    -0.091     (0)  
-   CaHSO4+         6.768e-10   5.486e-10    -9.170    -9.261    -0.091     (0)  
+   CaHCO3+         6.397e-06   5.252e-06    -5.194    -5.280    -0.086      9.80
+   CaCO3           5.483e-06   5.563e-06    -5.261    -5.255     0.006    -14.60
+   NaHCO3          2.446e-06   2.518e-06    -5.611    -5.599     0.013     31.73
+   CO3-2           1.364e-06   6.031e-07    -5.865    -6.220    -0.354     -3.06
+   FeHCO3+         8.360e-10   6.753e-10    -9.078    -9.170    -0.093     (0)  
+   FeCO3           3.884e-10   3.940e-10    -9.411    -9.404     0.006     (0)  
+   (CO2)2          2.095e-12   2.125e-12   -11.679   -11.673     0.006     68.87
+Ca            1.616e-02
+   Ca+2            1.235e-02   5.491e-03    -1.908    -2.260    -0.352    -17.56
+   CaSO4           3.798e-03   3.823e-03    -2.420    -2.418     0.003      7.22
+   CaHCO3+         6.397e-06   5.252e-06    -5.194    -5.280    -0.086      9.80
+   CaCO3           5.483e-06   5.563e-06    -5.261    -5.255     0.006    -14.60
+   CaOH+           5.845e-08   4.721e-08    -7.233    -7.326    -0.093     (0)  
+   CaHSO4+         7.646e-10   6.177e-10    -9.117    -9.209    -0.093     (0)  
 Cl            1.500e-02
-   Cl-             1.500e-02   1.203e-02    -1.824    -1.920    -0.096     18.27
-   FeCl+           5.484e-10   4.446e-10    -9.261    -9.352    -0.091     (0)  
-   HCl             7.420e-11   7.870e-11   -10.130   -10.104     0.026     (0)  
-   FeCl+2          5.659e-25   2.491e-25   -24.247   -24.604    -0.356     (0)  
-   FeCl2+          1.644e-26   1.339e-26   -25.784   -25.873    -0.089     (0)  
-   FeCl3           1.589e-29   1.611e-29   -28.799   -28.793     0.006     (0)  
-Fe(2)         8.228e-08
-   Fe+2            5.815e-08   2.676e-08    -7.235    -7.573    -0.337    -21.59
-   FeSO4           2.181e-08   2.211e-08    -7.661    -7.655     0.006     18.97
-   FeHCO3+         8.315e-10   6.740e-10    -9.080    -9.171    -0.091     (0)  
-   FeCl+           5.484e-10   4.446e-10    -9.261    -9.352    -0.091     (0)  
-   FeOH+           5.468e-10   4.454e-10    -9.262    -9.351    -0.089     (0)  
-   FeCO3           3.940e-10   3.995e-10    -9.405    -9.399     0.006     (0)  
-   Fe(OH)2         1.968e-13   1.995e-13   -12.706   -12.700     0.006     (0)  
-   FeHSO4+         3.403e-15   2.759e-15   -14.468   -14.559    -0.091     (0)  
-   Fe(OH)3-        4.789e-16   3.901e-16   -15.320   -15.409    -0.089     (0)  
-   Fe(HS)2         1.462e-18   1.482e-18   -17.835   -17.829     0.006     (0)  
-   Fe(HS)3-        4.963e-26   4.023e-26   -25.304   -25.395    -0.091     (0)  
-Fe(3)         3.371e-14
-   Fe(OH)3         2.714e-14   2.752e-14   -13.566   -13.560     0.006     (0)  
-   Fe(OH)2+        4.960e-15   4.058e-15   -14.305   -14.392    -0.087     (0)  
-   Fe(OH)4-        1.614e-15   1.321e-15   -14.792   -14.879    -0.087     (0)  
-   FeOH+2          5.291e-19   2.329e-19   -18.276   -18.633    -0.356     (0)  
-   FeSO4+          4.287e-23   3.492e-23   -22.368   -22.457    -0.089     (0)  
-   Fe(SO4)2-       4.378e-24   3.549e-24   -23.359   -23.450    -0.091     (0)  
-   Fe+3            3.077e-24   6.853e-25   -23.512   -24.164    -0.652     (0)  
-   FeCl+2          5.659e-25   2.491e-25   -24.247   -24.604    -0.356     (0)  
-   FeCl2+          1.644e-26   1.339e-26   -25.784   -25.873    -0.089     (0)  
-   FeCl3           1.589e-29   1.611e-29   -28.799   -28.793     0.006     (0)  
-   FeHSO4+2        4.110e-30   1.775e-30   -29.386   -29.751    -0.365     (0)  
-   Fe2(OH)2+4      4.199e-35   1.460e-36   -34.377   -35.836    -1.459     (0)  
-   Fe3(OH)4+5      0.000e+00   0.000e+00   -45.628   -47.907    -2.280     (0)  
-H(0)          6.997e-12
-   H2              3.499e-12   3.547e-12   -11.456   -11.450     0.006     28.61
+   Cl-             1.500e-02   1.199e-02    -1.824    -1.921    -0.097     18.28
+   FeCl+           5.578e-10   4.506e-10    -9.254    -9.346    -0.093     (0)  
+   HCl             7.484e-11   7.961e-11   -10.126   -10.099     0.027     (0)  
+   FeCl+2          5.992e-25   2.600e-25   -24.222   -24.585    -0.363     (0)  
+   FeCl2+          1.715e-26   1.392e-26   -25.766   -25.856    -0.091     (0)  
+   FeCl3           1.644e-29   1.668e-29   -28.784   -28.778     0.006     (0)  
+Fe(2)         8.610e-08
+   Fe+2            5.994e-08   2.723e-08    -7.222    -7.565    -0.343    -21.58
+   FeSO4           2.383e-08   2.417e-08    -7.623    -7.617     0.006     30.28
+   FeHCO3+         8.360e-10   6.753e-10    -9.078    -9.170    -0.093     (0)  
+   FeCl+           5.578e-10   4.506e-10    -9.254    -9.346    -0.093     (0)  
+   FeOH+           5.498e-10   4.462e-10    -9.260    -9.350    -0.091     (0)  
+   FeCO3           3.884e-10   3.940e-10    -9.411    -9.404     0.006     (0)  
+   Fe(OH)2         1.939e-13   1.968e-13   -12.712   -12.706     0.006     (0)  
+   FeHSO4+         3.793e-15   3.064e-15   -14.421   -14.514    -0.093     (0)  
+   Fe(OH)3-        4.667e-16   3.788e-16   -15.331   -15.422    -0.091     (0)  
+   Fe(HS)2         1.421e-18   1.442e-18   -17.847   -17.841     0.006     (0)  
+   Fe(HS)3-        4.738e-26   3.827e-26   -25.324   -25.417    -0.093     (0)  
+Fe(3)         3.377e-14
+   Fe(OH)3         2.712e-14   2.752e-14   -13.567   -13.560     0.006     (0)  
+   Fe(OH)2+        5.055e-15   4.122e-15   -14.296   -14.385    -0.089     (0)  
+   Fe(OH)4-        1.594e-15   1.300e-15   -14.797   -14.886    -0.089     (0)  
+   FeOH+2          5.537e-19   2.403e-19   -18.257   -18.619    -0.363     (0)  
+   FeSO4+          4.843e-23   3.931e-23   -22.315   -22.406    -0.091     (0)  
+   Fe(SO4)2-       5.314e-24   4.293e-24   -23.275   -23.367    -0.093     (0)  
+   Fe+3            3.294e-24   7.182e-25   -23.482   -24.144    -0.661     (0)  
+   FeCl+2          5.992e-25   2.600e-25   -24.222   -24.585    -0.363     (0)  
+   FeCl2+          1.715e-26   1.392e-26   -25.766   -25.856    -0.091     (0)  
+   FeCl3           1.644e-29   1.668e-29   -28.784   -28.778     0.006     (0)  
+   FeHSO4+2        4.766e-30   2.030e-30   -29.322   -29.693    -0.371     (0)  
+   Fe2(OH)2+4      4.726e-35   1.554e-36   -34.325   -35.809    -1.483     (0)  
+   Fe3(OH)4+5      0.000e+00   0.000e+00   -45.556   -47.873    -2.317     (0)  
+H(0)          6.803e-12
+   H2              3.401e-12   3.451e-12   -11.468   -11.462     0.006     28.61
 Na            1.500e-02
-   Na+             1.395e-02   1.136e-02    -1.855    -1.945    -0.089     -1.18
-   NaSO4-          1.049e-03   8.593e-04    -2.979    -3.066    -0.087     -7.84
-   NaHCO3          2.424e-06   2.492e-06    -5.615    -5.603     0.012     31.73
+   Na+             1.437e-02   1.166e-02    -1.843    -1.933    -0.091     -1.18
+   NaSO4-          6.328e-04   5.113e-04    -3.199    -3.291    -0.093     17.91
+   NaHCO3          2.446e-06   2.518e-06    -5.611    -5.599     0.013     31.73
+   Na2SO4          2.870e-09   2.907e-09    -8.542    -8.537     0.006     47.96
 O(0)          0.000e+00
-   O2              0.000e+00   0.000e+00   -69.487   -69.481     0.006     30.40
-S(-2)         3.528e-10
-   HS-             3.120e-10   2.493e-10    -9.506    -9.603    -0.097     20.80
-   H2S             4.081e-11   4.137e-11   -10.389   -10.383     0.006     36.27
-   S-2             3.604e-15   1.586e-15   -14.443   -14.800    -0.356     (0)  
-   Fe(HS)2         1.462e-18   1.482e-18   -17.835   -17.829     0.006     (0)  
-   (H2S)2          8.897e-23   9.020e-23   -22.051   -22.045     0.006     30.09
-   Fe(HS)3-        4.963e-26   4.023e-26   -25.304   -25.395    -0.091     (0)  
+   O2              0.000e+00   0.000e+00   -69.446   -69.439     0.006     30.40
+S(-2)         3.469e-10
+   HS-             3.064e-10   2.437e-10    -9.514    -9.613    -0.099     20.81
+   H2S             4.050e-11   4.109e-11   -10.393   -10.386     0.006     36.27
+   S-2             3.519e-15   1.527e-15   -14.454   -14.816    -0.363     (0)  
+   Fe(HS)2         1.421e-18   1.442e-18   -17.847   -17.841     0.006     (0)  
+   (H2S)2          8.769e-23   8.897e-23   -22.057   -22.051     0.006     30.09
+   Fe(HS)3-        4.738e-26   3.827e-26   -25.324   -25.417    -0.093     (0)  
 S(6)          1.600e-02
-   SO4-2           1.062e-02   4.647e-03    -1.974    -2.333    -0.359     22.36
-   CaSO4           4.337e-03   4.397e-03    -2.363    -2.357     0.006      7.50
-   NaSO4-          1.049e-03   8.593e-04    -2.979    -3.066    -0.087     -7.84
-   FeSO4           2.181e-08   2.211e-08    -7.661    -7.655     0.006     18.97
-   HSO4-           1.058e-08   8.575e-09    -7.976    -8.067    -0.091     40.47
-   CaHSO4+         6.768e-10   5.486e-10    -9.170    -9.261    -0.091     (0)  
-   FeHSO4+         3.403e-15   2.759e-15   -14.468   -14.559    -0.091     (0)  
-   FeSO4+          4.287e-23   3.492e-23   -22.368   -22.457    -0.089     (0)  
-   Fe(SO4)2-       4.378e-24   3.549e-24   -23.359   -23.450    -0.091     (0)  
-   FeHSO4+2        4.110e-30   1.775e-30   -29.386   -29.751    -0.365     (0)  
+   SO4-2           1.157e-02   4.991e-03    -1.937    -2.302    -0.365     15.00
+   CaSO4           3.798e-03   3.823e-03    -2.420    -2.418     0.003      7.22
+   NaSO4-          6.328e-04   5.113e-04    -3.199    -3.291    -0.093     17.91
+   FeSO4           2.383e-08   2.417e-08    -7.623    -7.617     0.006     30.28
+   HSO4-           1.158e-08   9.357e-09    -7.936    -8.029    -0.093     40.48
+   Na2SO4          2.870e-09   2.907e-09    -8.542    -8.537     0.006     47.96
+   CaHSO4+         7.646e-10   6.177e-10    -9.117    -9.209    -0.093     (0)  
+   FeHSO4+         3.793e-15   3.064e-15   -14.421   -14.514    -0.093     (0)  
+   FeSO4+          4.843e-23   3.931e-23   -22.315   -22.406    -0.091     (0)  
+   Fe(SO4)2-       5.314e-24   4.293e-24   -23.275   -23.367    -0.093     (0)  
+   FeHSO4+2        4.766e-30   2.030e-30   -29.322   -29.693    -0.371     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
-  Anhydrite        -0.33     -4.61   -4.28  CaSO4
+  Anhydrite        -0.25     -4.56   -4.31  CaSO4
   Aragonite        -0.14     -8.48   -8.34  CaCO3
   Calcite           0.00     -8.48   -8.48  CaCO3
-  CH4(g)          -10.98    -13.78   -2.80  CH4
+  CH4(g)          -11.02    -13.83   -2.80  CH4
   CO2(g)           -3.50     -4.97   -1.47  CO2	 Pressure   0.0 atm, phi 1.000
   Fe(OH)3(a)       -5.89     -1.00    4.89  Fe(OH)3
-  FeS(ppt)         -5.54     -9.45   -3.92  FeS
-  Goethite         -0.00     -1.00   -1.00  FeOOH
-  Gypsum           -0.03     -4.61   -4.58  CaSO4:2H2O
-  H2(g)            -8.35    -11.45   -3.10  H2
+  FeS(ppt)         -5.55     -9.46   -3.92  FeS
+  Goethite          0.00     -1.00   -1.00  FeOOH
+  Gypsum           -0.01     -4.56   -4.55  CaSO4:2H2O
+  H2(g)            -8.36    -11.46   -3.10  H2
   H2O(g)           -1.50     -0.00    1.50  H2O
-  H2S(g)           -9.39    -17.32   -7.94  H2S
-  Halite           -5.43     -3.86    1.57  NaCl
+  H2S(g)           -9.39    -17.33   -7.94  H2S
+  Halite           -5.42     -3.85    1.57  NaCl
   Hematite          2.01     -2.00   -4.01  Fe2O3
-  Mackinawite      -4.81     -9.45   -4.65  FeS
-  Melanterite      -7.70     -9.91   -2.21  FeSO4:7H2O
-  Mirabilite       -4.99     -6.23   -1.24  Na2SO4:10H2O
-  O2(g)           -66.59    -69.48   -2.89  O2
-  Pyrite            0.00    -18.48  -18.48  FeS2
+  Mackinawite      -4.82     -9.46   -4.65  FeS
+  Melanterite      -7.66     -9.87   -2.21  FeSO4:7H2O
+  Mirabilite       -5.47     -6.17   -0.71  Na2SO4:10H2O
+  O2(g)           -66.55    -69.44   -2.89  O2
+  Pyrite           -0.00    -18.48  -18.48  FeS2
   Siderite         -2.89    -13.78  -10.89  FeCO3
-  Sulfur           -6.97     -2.08    4.88  S
-  Thenardite       -5.92     -6.22   -0.30  Na2SO4
+  Sulfur           -6.96     -2.07    4.88  S
+  Thenardite       -6.82     -6.17    0.65  Na2SO4
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -1030,153 +1038,155 @@ Phase               SI  log IAP  log K(T, P)   Initial       Final       Delta
 CO2(g)           -3.50    -4.97     -1.47    1.000e+01   1.003e+01   2.650e-02
 Calcite           0.00    -8.48     -8.48    1.000e+01   9.973e+00  -2.683e-02
 Goethite         -0.00    -1.00     -1.00    1.000e+01   1.001e+01   1.333e-02
-Gypsum            0.00    -4.58     -4.58    0.000e+00   8.976e-03   8.976e-03
-Pyrite           -0.00   -18.48    -18.48    1.000e+01   9.987e+00  -1.333e-02
+Gypsum            0.00    -4.55     -4.55    0.000e+00   9.408e-03   9.408e-03
+Pyrite            0.00   -18.48    -18.48    1.000e+01   9.987e+00  -1.333e-02
 
 -----------------------------Solution composition------------------------------
 
 	Elements           Molality       Moles
 
-	C                 3.317e-04   3.315e-04
-	Ca                1.786e-02   1.786e-02
+	C                 3.312e-04   3.310e-04
+	Ca                1.743e-02   1.742e-02
 	Cl                2.501e-02   2.500e-02
-	Fe                9.033e-08   9.029e-08
+	Fe                9.233e-08   9.228e-08
 	Na                2.501e-02   2.500e-02
-	S                 1.770e-02   1.769e-02
+	S                 1.727e-02   1.726e-02
 
 ----------------------------Description of solution----------------------------
 
-                                       pH  =   7.709      Charge balance
-                                       pe  =  -3.556      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  25°C)  = 5635
+                                       pH  =   7.708      Charge balance
+                                       pe  =  -3.549      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm,  25°C)  = 5642
                           Density (g/cm³)  =   1.00044
-                               Volume (L)  =   1.00301
-                        Viscosity (mPa s)  =   0.90054
+                               Volume (L)  =   1.00294
+                        Viscosity (mPa s)  =   0.90027
                         Activity of water  =   0.999
-                 Ionic strength (mol/kgw)  =   7.442e-02
-                       Mass of water (kg)  =   9.996e-01
-                 Total alkalinity (eq/kg)  =   3.286e-04
-                       Total CO2 (mol/kg)  =   3.317e-04
+                 Ionic strength (mol/kgw)  =   7.674e-02
+                       Mass of water (kg)  =   9.995e-01
+                 Total alkalinity (eq/kg)  =   3.281e-04
+                       Total CO2 (mol/kg)  =   3.312e-04
                          Temperature (°C)  =  25.00
-                  Electrical balance (eq)  =  -1.182e-09
+                  Electrical balance (eq)  =  -1.171e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
                                Iterations  =  25
-                                  Total H  = 1.109632e+02
-                                  Total O  = 5.555319e+01
+                                  Total H  = 1.109615e+02
+                                  Total O  = 5.555060e+01
 
 ----------------------------Distribution of species----------------------------
 
                                                Log       Log       Log    mole V
    Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
-   OH-             6.607e-07   5.177e-07    -6.180    -6.286    -0.106     -3.80
-   H+              2.331e-08   1.952e-08    -7.632    -7.709    -0.077      0.00
+   OH-             6.597e-07   5.155e-07    -6.181    -6.288    -0.107     -3.79
+   H+              2.345e-08   1.961e-08    -7.630    -7.708    -0.078      0.00
    H2O             5.551e+01   9.986e-01     1.744    -0.001     0.000     18.07
-C(-4)         1.539e-14
-   CH4             1.539e-14   1.566e-14   -13.813   -13.805     0.007     35.46
-C(4)          3.317e-04
-   HCO3-           3.038e-04   2.448e-04    -3.517    -3.611    -0.094     24.86
+C(-4)         1.416e-14
+   CH4             1.416e-14   1.442e-14   -13.849   -13.841     0.008     35.46
+C(4)          3.312e-04
+   HCO3-           3.031e-04   2.437e-04    -3.518    -3.613    -0.095     24.87
    CO2             1.064e-05   1.076e-05    -4.973    -4.968     0.005     34.43
-   CaHCO3+         6.550e-06   5.318e-06    -5.184    -5.274    -0.090      9.81
-   CaCO3           5.469e-06   5.563e-06    -5.262    -5.255     0.007    -14.60
-   NaHCO3          3.843e-06   3.977e-06    -5.415    -5.400     0.015     31.73
-   CO3-2           1.394e-06   5.880e-07    -5.856    -6.231    -0.375     -2.97
-   FeHCO3+         8.620e-10   6.880e-10    -9.064    -9.162    -0.098     (0)  
-   FeCO3           3.897e-10   3.964e-10    -9.409    -9.402     0.007     (0)  
-   (CO2)2          2.089e-12   2.125e-12   -11.680   -11.673     0.007     68.87
-Ca            1.786e-02
-   Ca+2            1.327e-02   5.632e-03    -1.877    -2.249    -0.372    -17.52
-   CaSO4           4.585e-03   4.664e-03    -2.339    -2.331     0.007      7.50
-   CaHCO3+         6.550e-06   5.318e-06    -5.184    -5.274    -0.090      9.81
-   CaCO3           5.469e-06   5.563e-06    -5.262    -5.255     0.007    -14.60
-   CaOH+           5.990e-08   4.781e-08    -7.223    -7.320    -0.098     (0)  
-   CaHSO4+         7.500e-10   5.986e-10    -9.125    -9.223    -0.098     (0)  
+   CaHCO3+         6.592e-06   5.341e-06    -5.181    -5.272    -0.091      9.82
+   CaCO3           5.466e-06   5.563e-06    -5.262    -5.255     0.008    -14.60
+   NaHCO3          3.928e-06   4.069e-06    -5.406    -5.390     0.015     31.73
+   CO3-2           1.395e-06   5.829e-07    -5.855    -6.234    -0.379     -2.95
+   FeHCO3+         8.587e-10   6.839e-10    -9.066    -9.165    -0.099     (0)  
+   FeCO3           3.855e-10   3.923e-10    -9.414    -9.406     0.008     (0)  
+   (CO2)2          2.088e-12   2.125e-12   -11.680   -11.673     0.008     68.87
+Ca            1.743e-02
+   Ca+2            1.350e-02   5.681e-03    -1.870    -2.246    -0.376    -17.51
+   CaSO4           3.923e-03   3.954e-03    -2.406    -2.403     0.003      7.22
+   CaHCO3+         6.592e-06   5.341e-06    -5.181    -5.272    -0.091      9.82
+   CaCO3           5.466e-06   5.563e-06    -5.262    -5.255     0.008    -14.60
+   CaOH+           6.030e-08   4.802e-08    -7.220    -7.319    -0.099     (0)  
+   CaHSO4+         8.159e-10   6.497e-10    -9.088    -9.187    -0.099     (0)  
 Cl            2.501e-02
-   Cl-             2.501e-02   1.970e-02    -1.602    -1.706    -0.104     18.30
-   FeCl+           9.575e-10   7.642e-10    -9.019    -9.117    -0.098     (0)  
-   HCl             1.232e-10   1.325e-10    -9.910    -9.878     0.032     (0)  
-   FeCl+2          1.076e-24   4.440e-25   -23.968   -24.353    -0.384     (0)  
-   FeCl2+          4.874e-26   3.906e-26   -25.312   -25.408    -0.096     (0)  
-   FeCl3           7.564e-29   7.694e-29   -28.121   -28.114     0.007     (0)  
-Fe(2)         9.033e-08
-   Fe+2            6.467e-08   2.811e-08    -7.189    -7.551    -0.362    -21.54
-   FeSO4           2.288e-08   2.328e-08    -7.641    -7.633     0.007     18.97
-   FeCl+           9.575e-10   7.642e-10    -9.019    -9.117    -0.098     (0)  
-   FeHCO3+         8.620e-10   6.880e-10    -9.064    -9.162    -0.098     (0)  
-   FeOH+           5.671e-10   4.546e-10    -9.246    -9.342    -0.096     (0)  
-   FeCO3           3.897e-10   3.964e-10    -9.409    -9.402     0.007     (0)  
-   Fe(OH)2         1.945e-13   1.979e-13   -12.711   -12.704     0.007     (0)  
-   FeHSO4+         3.743e-15   2.987e-15   -14.427   -14.525    -0.098     (0)  
-   Fe(OH)3-        4.692e-16   3.761e-16   -15.329   -15.425    -0.096     (0)  
-   Fe(HS)2         1.434e-18   1.458e-18   -17.844   -17.836     0.007     (0)  
-   Fe(HS)3-        4.801e-26   3.832e-26   -25.319   -25.417    -0.098     (0)  
-Fe(3)         3.381e-14
-   Fe(OH)3         2.704e-14   2.751e-14   -13.568   -13.561     0.007     (0)  
-   Fe(OH)2+        5.180e-15   4.174e-15   -14.286   -14.379    -0.094     (0)  
-   Fe(OH)4-        1.592e-15   1.283e-15   -14.798   -14.892    -0.094     (0)  
-   FeOH+2          5.972e-19   2.465e-19   -18.224   -18.608    -0.384     (0)  
-   FeSO4+          4.755e-23   3.811e-23   -22.323   -22.419    -0.096     (0)  
-   Fe(SO4)2-       4.865e-24   3.883e-24   -23.313   -23.411    -0.098     (0)  
-   Fe+3            3.682e-24   7.463e-25   -23.434   -24.127    -0.693     (0)  
-   FeCl+2          1.076e-24   4.440e-25   -23.968   -24.353    -0.384     (0)  
-   FeCl2+          4.874e-26   3.906e-26   -25.312   -25.408    -0.096     (0)  
-   FeCl3           7.564e-29   7.694e-29   -28.121   -28.114     0.007     (0)  
-   FeHSO4+2        4.910e-30   1.993e-30   -29.309   -29.701    -0.392     (0)  
-   Fe2(OH)2+4      6.031e-35   1.635e-36   -34.220   -35.786    -1.567     (0)  
-   Fe3(OH)4+5      0.000e+00   0.000e+00   -45.398   -47.846    -2.448     (0)  
-H(0)          6.862e-12
-   H2              3.431e-12   3.490e-12   -11.465   -11.457     0.007     28.61
+   Cl-             2.501e-02   1.964e-02    -1.602    -1.707    -0.105     18.30
+   FeCl+           9.554e-10   7.609e-10    -9.020    -9.119    -0.099     (0)  
+   HCl             1.231e-10   1.327e-10    -9.910    -9.877     0.033     (0)  
+   FeCl+2          1.097e-24   4.486e-25   -23.960   -24.348    -0.388     (0)  
+   FeCl2+          4.922e-26   3.936e-26   -25.308   -25.405    -0.097     (0)  
+   FeCl3           7.597e-29   7.732e-29   -28.119   -28.112     0.008     (0)  
+Fe(2)         9.233e-08
+   Fe+2            6.510e-08   2.806e-08    -7.186    -7.552    -0.366    -21.53
+   FeSO4           2.446e-08   2.489e-08    -7.612    -7.604     0.008     30.28
+   FeCl+           9.554e-10   7.609e-10    -9.020    -9.119    -0.099     (0)  
+   FeHCO3+         8.587e-10   6.839e-10    -9.066    -9.165    -0.099     (0)  
+   FeOH+           5.651e-10   4.519e-10    -9.248    -9.345    -0.097     (0)  
+   FeCO3           3.855e-10   3.923e-10    -9.414    -9.406     0.008     (0)  
+   Fe(OH)2         1.924e-13   1.959e-13   -12.716   -12.708     0.008     (0)  
+   FeHSO4+         4.029e-15   3.209e-15   -14.395   -14.494    -0.099     (0)  
+   Fe(OH)3-        4.634e-16   3.706e-16   -15.334   -15.431    -0.097     (0)  
+   Fe(HS)2         1.404e-18   1.429e-18   -17.853   -17.845     0.008     (0)  
+   Fe(HS)3-        4.669e-26   3.718e-26   -25.331   -25.430    -0.099     (0)  
+Fe(3)         3.383e-14
+   Fe(OH)3         2.702e-14   2.750e-14   -13.568   -13.561     0.008     (0)  
+   Fe(OH)2+        5.214e-15   4.192e-15   -14.283   -14.378    -0.095     (0)  
+   Fe(OH)4-        1.589e-15   1.277e-15   -14.799   -14.894    -0.095     (0)  
+   FeOH+2          6.081e-19   2.486e-19   -18.216   -18.604    -0.388     (0)  
+   FeSO4+          5.173e-23   4.136e-23   -22.286   -22.383    -0.097     (0)  
+   Fe(SO4)2-       5.669e-24   4.515e-24   -23.246   -23.345    -0.099     (0)  
+   Fe+3            3.781e-24   7.561e-25   -23.422   -24.121    -0.699     (0)  
+   FeCl+2          1.097e-24   4.486e-25   -23.960   -24.348    -0.388     (0)  
+   FeCl2+          4.922e-26   3.936e-26   -25.308   -25.405    -0.097     (0)  
+   FeCl3           7.597e-29   7.732e-29   -28.119   -28.112     0.008     (0)  
+   FeHSO4+2        5.401e-30   2.172e-30   -29.268   -29.663    -0.396     (0)  
+   Fe2(OH)2+4      6.359e-35   1.664e-36   -34.197   -35.779    -1.582     (0)  
+   Fe3(OH)4+5      0.000e+00   0.000e+00   -45.364   -47.836    -2.472     (0)  
+H(0)          6.718e-12
+   H2              3.359e-12   3.419e-12   -11.474   -11.466     0.008     28.61
 Na            2.501e-02
-   Na+             2.325e-02   1.865e-02    -1.633    -1.729    -0.096     -1.15
-   NaSO4-          1.753e-03   1.414e-03    -2.756    -2.850    -0.093     -6.75
-   NaHCO3          3.843e-06   3.977e-06    -5.415    -5.400     0.015     31.73
+   Na+             2.395e-02   1.917e-02    -1.621    -1.717    -0.097     -1.14
+   NaSO4-          1.055e-03   8.402e-04    -2.977    -3.076    -0.099     18.08
+   NaHCO3          3.928e-06   4.069e-06    -5.406    -5.390     0.015     31.73
+   Na2SO4          7.731e-09   7.853e-09    -8.112    -8.105     0.007     47.96
 O(0)          0.000e+00
-   O2              0.000e+00   0.000e+00   -69.474   -69.467     0.007     30.40
-S(-2)         3.484e-10
-   HS-             3.079e-10   2.413e-10    -9.512    -9.617    -0.106     20.83
-   H2S             4.049e-11   4.119e-11   -10.393   -10.385     0.007     36.27
-   S-2             3.617e-15   1.493e-15   -14.442   -14.826    -0.384     (0)  
-   Fe(HS)2         1.434e-18   1.458e-18   -17.844   -17.836     0.007     (0)  
-   (H2S)2          8.789e-23   8.941e-23   -22.056   -22.049     0.007     30.09
-   Fe(HS)3-        4.801e-26   3.832e-26   -25.319   -25.417    -0.098     (0)  
-S(6)          1.770e-02
-   SO4-2           1.136e-02   4.657e-03    -1.945    -2.332    -0.387     23.18
-   CaSO4           4.585e-03   4.664e-03    -2.339    -2.331     0.007      7.50
-   NaSO4-          1.753e-03   1.414e-03    -2.756    -2.850    -0.093     -6.75
-   FeSO4           2.288e-08   2.328e-08    -7.641    -7.633     0.007     18.97
-   HSO4-           1.108e-08   8.840e-09    -7.956    -8.054    -0.098     40.50
-   CaHSO4+         7.500e-10   5.986e-10    -9.125    -9.223    -0.098     (0)  
-   FeHSO4+         3.743e-15   2.987e-15   -14.427   -14.525    -0.098     (0)  
-   FeSO4+          4.755e-23   3.811e-23   -22.323   -22.419    -0.096     (0)  
-   Fe(SO4)2-       4.865e-24   3.883e-24   -23.313   -23.411    -0.098     (0)  
-   FeHSO4+2        4.910e-30   1.993e-30   -29.309   -29.701    -0.392     (0)  
+   O2              0.000e+00   0.000e+00   -69.439   -69.432     0.008     30.40
+S(-2)         3.462e-10
+   HS-             3.059e-10   2.390e-10    -9.514    -9.622    -0.107     20.83
+   H2S             4.026e-11   4.098e-11   -10.395   -10.387     0.008     36.27
+   S-2             3.600e-15   1.472e-15   -14.444   -14.832    -0.388     (0)  
+   Fe(HS)2         1.404e-18   1.429e-18   -17.853   -17.845     0.008     (0)  
+   (H2S)2          8.694e-23   8.849e-23   -22.061   -22.053     0.008     30.09
+   Fe(HS)3-        4.669e-26   3.718e-26   -25.331   -25.430    -0.099     (0)  
+S(6)          1.727e-02
+   SO4-2           1.229e-02   4.989e-03    -1.910    -2.302    -0.391     15.06
+   CaSO4           3.923e-03   3.954e-03    -2.406    -2.403     0.003      7.22
+   NaSO4-          1.055e-03   8.402e-04    -2.977    -3.076    -0.099     18.08
+   FeSO4           2.446e-08   2.489e-08    -7.612    -7.604     0.008     30.28
+   HSO4-           1.194e-08   9.512e-09    -7.923    -8.022    -0.099     40.50
+   Na2SO4          7.731e-09   7.853e-09    -8.112    -8.105     0.007     47.96
+   CaHSO4+         8.159e-10   6.497e-10    -9.088    -9.187    -0.099     (0)  
+   FeHSO4+         4.029e-15   3.209e-15   -14.395   -14.494    -0.099     (0)  
+   FeSO4+          5.173e-23   4.136e-23   -22.286   -22.383    -0.097     (0)  
+   Fe(SO4)2-       5.669e-24   4.515e-24   -23.246   -23.345    -0.099     (0)  
+   FeHSO4+2        5.401e-30   2.172e-30   -29.268   -29.663    -0.396     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
-  Anhydrite        -0.30     -4.58   -4.28  CaSO4
+  Anhydrite        -0.23     -4.55   -4.31  CaSO4
   Aragonite        -0.14     -8.48   -8.34  CaCO3
   Calcite           0.00     -8.48   -8.48  CaCO3
-  CH4(g)          -11.00    -13.81   -2.80  CH4
+  CH4(g)          -11.04    -13.84   -2.80  CH4
   CO2(g)           -3.50     -4.97   -1.47  CO2	 Pressure   0.0 atm, phi 1.000
   Fe(OH)3(a)       -5.89     -1.00    4.89  Fe(OH)3
-  FeS(ppt)         -5.54     -9.46   -3.92  FeS
+  FeS(ppt)         -5.55     -9.47   -3.92  FeS
   Goethite         -0.00     -1.00   -1.00  FeOOH
-  Gypsum            0.00     -4.58   -4.58  CaSO4:2H2O
-  H2(g)            -8.36    -11.46   -3.10  H2
+  Gypsum            0.00     -4.55   -4.55  CaSO4:2H2O
+  H2(g)            -8.37    -11.47   -3.10  H2
   H2O(g)           -1.50     -0.00    1.50  H2O
   H2S(g)           -9.39    -17.33   -7.94  H2S
-  Halite           -5.00     -3.43    1.57  NaCl
+  Halite           -4.99     -3.42    1.57  NaCl
   Hematite          2.01     -2.00   -4.01  Fe2O3
-  Mackinawite      -4.81     -9.46   -4.65  FeS
-  Melanterite      -7.68     -9.89   -2.21  FeSO4:7H2O
-  Mirabilite       -4.56     -5.80   -1.24  Na2SO4:10H2O
-  O2(g)           -66.57    -69.47   -2.89  O2
-  Pyrite           -0.00    -18.48  -18.48  FeS2
-  Siderite         -2.89    -13.78  -10.89  FeCO3
-  Sulfur           -6.96     -2.08    4.88  S
-  Thenardite       -5.49     -5.79   -0.30  Na2SO4
+  Mackinawite      -4.82     -9.47   -4.65  FeS
+  Melanterite      -7.65     -9.86   -2.21  FeSO4:7H2O
+  Mirabilite       -5.04     -5.74   -0.71  Na2SO4:10H2O
+  O2(g)           -66.54    -69.43   -2.89  O2
+  Pyrite            0.00    -18.48  -18.48  FeS2
+  Siderite         -2.90    -13.79  -10.89  FeCO3
+  Sulfur           -6.95     -2.07    4.88  S
+  Thenardite       -6.39     -5.74    0.65  Na2SO4
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
diff --git a/ex5.sel b/ex5.sel
index f577caf6..13fc15b4 100644
--- a/ex5.sel
+++ b/ex5.sel
@@ -1,8 +1,8 @@
          sim	       state	        soln	      dist_x	        time	        step	          pH	          pe	          Cl	      pyrite	    d_pyrite	    goethite	  d_goethite	     calcite	   d_calcite	      CO2(g)	    d_CO2(g)	      gypsum	    d_gypsum	   si_Gypsum	
            1	      i_soln	           1	         -99	         -99	         -99	           7	           4	  0.0000e+00	  0.0000e+00	  0.0000e+00	  0.0000e+00	  0.0000e+00	  0.0000e+00	  0.0000e+00	  0.0000e+00	  0.0000e+00	  0.0000e+00	  0.0000e+00	   -999.9990	
-           1	       react	           1	         -99	           0	           1	     8.27866	    -4.94223	  0.0000e+00	  1.0000e+01	 -3.1401e-08	  1.0000e+01	  1.0888e-08	  9.9995e+00	 -4.9102e-04	  9.9995e+00	 -4.8459e-04	  0.0000e+00	  0.0000e+00	     -6.1251	
-           1	       react	           1	         -99	           0	           2	     8.16976	    -4.28517	  5.0000e-04	  9.9997e+00	 -2.6667e-04	  1.0000e+01	  2.6666e-04	  9.9991e+00	 -9.2415e-04	  1.0000e+01	  1.4524e-04	  0.0000e+00	  0.0000e+00	     -2.0139	
-           1	       react	           1	         -99	           0	           3	     7.97867	    -3.96612	  2.5000e-03	  9.9987e+00	 -1.3333e-03	  1.0001e+01	  1.3333e-03	  9.9971e+00	 -2.9318e-03	  1.0002e+01	  2.4006e-03	  0.0000e+00	  0.0000e+00	     -1.0546	
-           1	       react	           1	         -99	           0	           4	      7.8793	    -3.81158	  5.0001e-03	  9.9973e+00	 -2.6667e-03	  1.0003e+01	  2.6666e-03	  9.9944e+00	 -5.5524e-03	  1.0005e+01	  5.1122e-03	  0.0000e+00	  0.0000e+00	     -0.6412	
-           1	       react	           1	         -99	           0	           5	     7.72165	    -3.57159	  1.5001e-02	  9.9920e+00	 -8.0000e-03	  1.0008e+01	  7.9999e-03	  9.9838e+00	 -1.6165e-02	  1.0016e+01	  1.5831e-02	  0.0000e+00	  0.0000e+00	     -0.0253	
-           1	       react	           1	         -99	           0	           6	     7.70941	    -3.55585	  2.5011e-02	  9.9867e+00	 -1.3333e-02	  1.0013e+01	  1.3333e-02	  9.9732e+00	 -2.6831e-02	  1.0026e+01	  2.6499e-02	  8.9755e-03	  8.9755e-03	      0.0000	
+           1	       react	           1	         -99	           0	           1	     8.27866	    -4.94187	  0.0000e+00	  1.0000e+01	 -3.1210e-08	  1.0000e+01	  1.0714e-08	  9.9995e+00	 -4.9102e-04	  9.9995e+00	 -4.8459e-04	  0.0000e+00	  0.0000e+00	     -6.1560	
+           1	       react	           1	         -99	           0	           2	     8.16816	    -4.28202	  5.0000e-04	  9.9997e+00	 -2.6667e-04	  1.0000e+01	  2.6666e-04	  9.9991e+00	 -9.2282e-04	  1.0000e+01	  1.4652e-04	  0.0000e+00	  0.0000e+00	     -2.0359	
+           1	       react	           1	         -99	           0	           3	     7.97404	    -3.95815	  2.5000e-03	  9.9987e+00	 -1.3333e-03	  1.0001e+01	  1.3333e-03	  9.9971e+00	 -2.9293e-03	  1.0002e+01	  2.4029e-03	  0.0000e+00	  0.0000e+00	     -1.0632	
+           1	       react	           1	         -99	           0	           4	     7.87342	    -3.80133	  5.0001e-03	  9.9973e+00	 -2.6667e-03	  1.0003e+01	  2.6666e-03	  9.9945e+00	 -5.5500e-03	  1.0005e+01	  5.1145e-03	  0.0000e+00	  0.0000e+00	     -0.6421	
+           1	       react	           1	         -99	           0	           5	     7.71486	    -3.55884	  1.5001e-02	  9.9920e+00	 -8.0000e-03	  1.0008e+01	  7.9999e-03	  9.9838e+00	 -1.6164e-02	  1.0016e+01	  1.5833e-02	  0.0000e+00	  0.0000e+00	     -0.0143	
+           1	       react	           1	         -99	           0	           6	     7.70753	    -3.54948	  2.5012e-02	  9.9867e+00	 -1.3333e-02	  1.0013e+01	  1.3333e-02	  9.9732e+00	 -2.6831e-02	  1.0026e+01	  2.6500e-02	  9.4079e-03	  9.4079e-03	      0.0000	
diff --git a/ex6.out b/ex6.out
index 8138bb08..fa3b1cc2 100644
--- a/ex6.out
+++ b/ex6.out
@@ -96,7 +96,7 @@ Initial solution 1.	PURE WATER
 H(0)          1.433e-25
    H2              7.166e-26   7.166e-26   -25.145   -25.145     0.000     28.61
 O(0)          0.000e+00
-   O2              0.000e+00   0.000e+00   -42.090   -42.090     0.000     30.40
+   O2              0.000e+00   0.000e+00   -42.073   -42.073     0.000     30.40
 
 ------------------------------Saturation indices-------------------------------
 
@@ -104,7 +104,7 @@ O(0)          0.000e+00
 
   H2(g)           -22.04    -25.14   -3.10  H2
   H2O(g)           -1.50     -0.00    1.50  H2O
-  O2(g)           -39.20    -42.09   -2.89  O2
+  O2(g)           -39.18    -42.07   -2.89  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -154,7 +154,7 @@ Using pure phase assemblage 1.
                                                       Moles in assemblage
 Phase               SI  log IAP  log K(T, P)   Initial       Final       Delta
 
-Gibbsite         -0.00     8.05      8.05
+Gibbsite          0.00     8.05      8.05
 	 KAlSi3O8           is reactant       1.000e+01   1.000e+01  -2.658e-08
 K-feldspar      -14.69   -13.82      0.88    0.000e+00           0   0.000e+00
 K-mica          -10.69     2.28     12.97    0.000e+00           0   0.000e+00
@@ -171,7 +171,7 @@ Kaolinite        -3.81     1.90      5.71    0.000e+00           0   0.000e+00
 ----------------------------Description of solution----------------------------
 
                                        pH  =   7.004      Charge balance
-                                       pe  =  10.368      Adjusted to redox equilibrium
+                                       pe  =  10.364      Adjusted to redox equilibrium
       Specific Conductance (µS/cm,  25°C)  = 0
                           Density (g/cm³)  =   0.99704
                                Volume (L)  =   1.00297
@@ -201,8 +201,8 @@ Al            2.658e-08
    Al(OH)2+        8.645e-10   8.641e-10    -9.063    -9.063    -0.000     (0)  
    AlOH+2          1.095e-11   1.093e-11   -10.961   -10.961    -0.001    -27.87
    Al+3            1.095e-13   1.091e-13   -12.960   -12.962    -0.002    -42.53
-H(0)          2.557e-38
-   H2              1.279e-38   1.279e-38   -37.893   -37.893     0.000     28.61
+H(0)          2.609e-38
+   H2              1.305e-38   1.305e-38   -37.885   -37.885     0.000     28.61
 K             2.658e-08
    K+              2.658e-08   2.657e-08    -7.575    -7.576    -0.000      8.98
 O(0)          5.099e-17
@@ -218,8 +218,8 @@ Si            7.974e-08
 
   Al(OH)3(a)       -2.75      8.05   10.80  Al(OH)3
   Chalcedony       -3.55     -7.10   -3.55  SiO2
-  Gibbsite         -0.00      8.05    8.05  Al(OH)3
-  H2(g)           -34.79    -37.89   -3.10  H2
+  Gibbsite          0.00      8.05    8.05  Al(OH)3
+  H2(g)           -34.78    -37.88   -3.10  H2
   H2O(g)           -1.50     -0.00    1.50  H2O
   K-feldspar      -14.69    -13.82    0.88  KAlSi3O8
   K-mica          -10.69      2.28   12.97  KAl3Si3O10(OH)2
@@ -286,7 +286,7 @@ Kaolinite         0.00     5.71      5.71
 ----------------------------Description of solution----------------------------
 
                                        pH  =   8.209      Charge balance
-                                       pe  =   9.163      Adjusted to redox equilibrium
+                                       pe  =   9.158      Adjusted to redox equilibrium
       Specific Conductance (µS/cm,  25°C)  = 0
                           Density (g/cm³)  =   0.99704
                                Volume (L)  =   1.00297
@@ -296,7 +296,7 @@ Kaolinite         0.00     5.71      5.71
                        Mass of water (kg)  =   1.000e+00
                  Total alkalinity (eq/kg)  =   3.359e-06
                          Temperature (°C)  =  25.00
-                  Electrical balance (eq)  =  -3.402e-17
+                  Electrical balance (eq)  =  -3.403e-17
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
                                Iterations  =  13
                                   Total H  = 1.110124e+02
@@ -316,12 +316,12 @@ Al            3.935e-07
    Al(OH)2+        5.397e-11   5.388e-11   -10.268   -10.269    -0.001     (0)  
    AlOH+2          4.280e-14   4.250e-14   -13.369   -13.372    -0.003    -27.87
    Al+3            2.687e-17   2.645e-17   -16.571   -16.578    -0.007    -42.52
-H(0)          2.557e-38
-   H2              1.279e-38   1.279e-38   -37.893   -37.893     0.000     28.61
+H(0)          2.609e-38
+   H2              1.305e-38   1.305e-38   -37.885   -37.885     0.000     28.61
 K             2.178e-06
    K+              2.178e-06   2.175e-06    -5.662    -5.663    -0.001      8.98
 O(0)          5.099e-17
-   O2              2.550e-17   2.550e-17   -16.594   -16.594     0.000     30.40
+   O2              2.549e-17   2.549e-17   -16.594   -16.594     0.000     30.40
 Si            6.535e-06
    H4SiO4          6.383e-06   6.383e-06    -5.195    -5.195     0.000     52.08
    H3SiO4-         1.525e-07   1.522e-07    -6.817    -6.818    -0.001     27.95
@@ -334,7 +334,7 @@ Si            6.535e-06
   Al(OH)3(a)       -2.75      8.05   10.80  Al(OH)3
   Chalcedony       -1.64     -5.20   -3.55  SiO2
   Gibbsite          0.00      8.05    8.05  Al(OH)3
-  H2(g)           -34.79    -37.89   -3.10  H2
+  H2(g)           -34.78    -37.88   -3.10  H2
   H2O(g)           -1.50     -0.00    1.50  H2O
   K-feldspar       -5.86     -4.99    0.88  KAlSi3O8
   K-mica           -1.86     11.11   12.97  KAl3Si3O10(OH)2
@@ -401,7 +401,7 @@ Kaolinite         0.00     5.71      5.71    0.000e+00   9.760e-06   9.760e-06
 ----------------------------Description of solution----------------------------
 
                                        pH  =   9.107      Charge balance
-                                       pe  =   8.265      Adjusted to redox equilibrium
+                                       pe  =   8.260      Adjusted to redox equilibrium
       Specific Conductance (µS/cm,  25°C)  = 4
                           Density (g/cm³)  =   0.99705
                                Volume (L)  =   1.00297
@@ -411,9 +411,9 @@ Kaolinite         0.00     5.71      5.71    0.000e+00   9.760e-06   9.760e-06
                        Mass of water (kg)  =   1.000e+00
                  Total alkalinity (eq/kg)  =   2.184e-05
                          Temperature (°C)  =  25.00
-                  Electrical balance (eq)  =  -2.771e-16
+                  Electrical balance (eq)  =  -3.055e-17
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  15
+                               Iterations  =  14
                                   Total H  = 1.110124e+02
                                   Total O  = 5.550629e+01
 
@@ -431,12 +431,12 @@ Al            5.799e-07
    Al(OH)2+        1.275e-12   1.268e-12   -11.895   -11.897    -0.002     (0)  
    AlOH+2          1.291e-16   1.265e-16   -15.889   -15.898    -0.009    -27.86
    Al+3            1.043e-20   9.949e-21   -19.982   -20.002    -0.020    -42.50
-H(0)          2.558e-38
-   H2              1.279e-38   1.279e-38   -37.893   -37.893     0.000     28.61
+H(0)          2.609e-38
+   H2              1.305e-38   1.305e-38   -37.885   -37.885     0.000     28.61
 K             2.010e-05
    K+              2.010e-05   2.000e-05    -4.697    -4.699    -0.002      8.98
-O(0)          5.097e-17
-   O2              2.549e-17   2.549e-17   -16.594   -16.594     0.000     30.40
+O(0)          5.100e-17
+   O2              2.550e-17   2.550e-17   -16.593   -16.593     0.000     30.40
 Si            4.078e-05
    H4SiO4          3.428e-05   3.428e-05    -4.465    -4.465     0.000     52.08
    H3SiO4-         6.501e-06   6.468e-06    -5.187    -5.189    -0.002     27.95
@@ -449,7 +449,7 @@ Si            4.078e-05
   Al(OH)3(a)       -3.48      7.32   10.80  Al(OH)3
   Chalcedony       -0.91     -4.46   -3.55  SiO2
   Gibbsite         -0.73      7.32    8.05  Al(OH)3
-  H2(g)           -34.79    -37.89   -3.10  H2
+  H2(g)           -34.78    -37.88   -3.10  H2
   H2O(g)           -1.50     -0.00    1.50  H2O
   K-feldspar       -2.54     -1.67    0.88  KAlSi3O8
   K-mica            0.00     12.97   12.97  KAl3Si3O10(OH)2
@@ -500,9 +500,9 @@ Using pure phase assemblage 1.
 Phase               SI  log IAP  log K(T, P)   Initial       Final       Delta
 
 Gibbsite         -2.00     6.05      8.05    0.000e+00           0   0.000e+00
-K-feldspar       -0.00     0.87      0.88
+K-feldspar        0.00     0.88      0.88
 	 KAlSi3O8           is reactant       1.000e+01   1.000e+01  -1.909e-04
-K-mica           -0.00    12.97     12.97    0.000e+00   6.362e-05   6.362e-05
+K-mica            0.00    12.97     12.97    0.000e+00   6.362e-05   6.362e-05
 Kaolinite        -0.72     4.99      5.71    0.000e+00           0   0.000e+00
 
 -----------------------------Solution composition------------------------------
@@ -516,7 +516,7 @@ Kaolinite        -0.72     4.99      5.71    0.000e+00           0   0.000e+00
 ----------------------------Description of solution----------------------------
 
                                        pH  =   9.388      Charge balance
-                                       pe  =   7.984      Adjusted to redox equilibrium
+                                       pe  =   7.979      Adjusted to redox equilibrium
       Specific Conductance (µS/cm,  25°C)  = 14
                           Density (g/cm³)  =   0.99707
                                Volume (L)  =   1.00297
@@ -526,7 +526,7 @@ Kaolinite        -0.72     4.99      5.71    0.000e+00           0   0.000e+00
                        Mass of water (kg)  =   1.000e+00
                  Total alkalinity (eq/kg)  =   1.275e-04
                          Temperature (°C)  =  25.00
-                  Electrical balance (eq)  =  -3.034e-17
+                  Electrical balance (eq)  =  -3.056e-17
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
                                Iterations  =  15
                                   Total H  = 1.110123e+02
@@ -546,12 +546,12 @@ Al            5.973e-08
    Al(OH)2+        3.600e-14   3.554e-14   -13.444   -13.449    -0.006     (0)  
    AlOH+2          1.954e-18   1.855e-18   -17.709   -17.732    -0.023    -27.83
    Al+3            8.576e-23   7.641e-23   -22.067   -22.117    -0.050    -42.44
-H(0)          2.557e-38
-   H2              1.278e-38   1.278e-38   -37.893   -37.893     0.000     28.61
+H(0)          2.616e-38
+   H2              1.308e-38   1.308e-38   -37.883   -37.883     0.000     28.61
 K             1.273e-04
    K+              1.273e-04   1.256e-04    -3.895    -3.901    -0.006      8.99
-O(0)          5.102e-17
-   O2              2.551e-17   2.551e-17   -16.593   -16.593     0.000     30.40
+O(0)          5.072e-17
+   O2              2.536e-17   2.536e-17   -16.596   -16.596     0.000     30.40
 Si            3.819e-04
    H4SiO4          2.797e-04   2.797e-04    -3.553    -3.553     0.000     52.08
    H3SiO4-         1.021e-04   1.008e-04    -3.991    -3.996    -0.006     27.95
@@ -564,12 +564,12 @@ Si            3.819e-04
   Al(OH)3(a)       -4.75      6.05   10.80  Al(OH)3
   Chalcedony       -0.00     -3.55   -3.55  SiO2
   Gibbsite         -2.00      6.05    8.05  Al(OH)3
-  H2(g)           -34.79    -37.89   -3.10  H2
+  H2(g)           -34.78    -37.88   -3.10  H2
   H2O(g)           -1.50     -0.00    1.50  H2O
-  K-feldspar       -0.00      0.87    0.88  KAlSi3O8
-  K-mica           -0.00     12.97   12.97  KAl3Si3O10(OH)2
+  K-feldspar        0.00      0.88    0.88  KAlSi3O8
+  K-mica            0.00     12.97   12.97  KAl3Si3O10(OH)2
   Kaolinite        -0.72      4.99    5.71  Al2Si2O5(OH)4
-  O2(g)           -13.70    -16.59   -2.89  O2
+  O2(g)           -13.70    -16.60   -2.89  O2
   Quartz            0.43     -3.55   -3.98  SiO2
   SiO2(a)          -0.84     -3.55   -2.71  SiO2
 
@@ -627,7 +627,7 @@ Kaolinite        -0.00     5.71      5.71    1.000e+00   1.000e+00   1.240e-06
 ----------------------------Description of solution----------------------------
 
                                        pH  =   8.351      Charge balance
-                                       pe  =   9.021      Adjusted to redox equilibrium
+                                       pe  =   9.017      Adjusted to redox equilibrium
       Specific Conductance (µS/cm,  25°C)  = 0
                           Density (g/cm³)  =   0.99704
                                Volume (L)  =   1.00297
@@ -637,7 +637,7 @@ Kaolinite        -0.00     5.71      5.71    1.000e+00   1.000e+00   1.240e-06
                        Mass of water (kg)  =   1.000e+00
                  Total alkalinity (eq/kg)  =   4.660e-06
                          Temperature (°C)  =  25.00
-                  Electrical balance (eq)  =  -2.999e-17
+                  Electrical balance (eq)  =  -2.997e-17
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
                                Iterations  =  13
                                   Total H  = 1.110124e+02
@@ -657,12 +657,12 @@ Al            5.450e-07
    Al(OH)2+        3.895e-11   3.887e-11   -10.409   -10.410    -0.001     (0)  
    AlOH+2          2.230e-14   2.212e-14   -13.652   -13.655    -0.004    -27.87
    Al+3            1.012e-17   9.934e-18   -16.995   -17.003    -0.008    -42.52
-H(0)          2.557e-38
-   H2              1.279e-38   1.279e-38   -37.893   -37.893     0.000     28.61
+H(0)          2.609e-38
+   H2              1.305e-38   1.305e-38   -37.884   -37.884     0.000     28.61
 K             3.025e-06
    K+              3.025e-06   3.018e-06    -5.519    -5.520    -0.001      8.98
 O(0)          5.099e-17
-   O2              2.550e-17   2.550e-17   -16.594   -16.594     0.000     30.40
+   O2              2.549e-17   2.549e-17   -16.594   -16.594     0.000     30.40
 Si            6.594e-06
    H4SiO4          6.383e-06   6.383e-06    -5.195    -5.195     0.000     52.08
    H3SiO4-         2.114e-07   2.110e-07    -6.675    -6.676    -0.001     27.95
@@ -675,7 +675,7 @@ Si            6.594e-06
   Al(OH)3(a)       -2.75      8.05   10.80  Al(OH)3
   Chalcedony       -1.64     -5.20   -3.55  SiO2
   Gibbsite          0.00      8.05    8.05  Al(OH)3
-  H2(g)           -34.79    -37.89   -3.10  H2
+  H2(g)           -34.78    -37.88   -3.10  H2
   H2O(g)           -1.50     -0.00    1.50  H2O
   K-feldspar       -5.58     -4.71    0.88  KAlSi3O8
   K-mica           -1.58     11.39   12.97  KAl3Si3O10(OH)2
@@ -773,7 +773,7 @@ H(0)          3.401e-15
 K             2.198e-05
    K+              2.198e-05   2.186e-05    -4.658    -4.660    -0.002      8.98
 O(0)          0.000e+00
-   O2              0.000e+00   0.000e+00   -62.841   -62.841     0.000     30.40
+   O2              0.000e+00   0.000e+00   -62.824   -62.824     0.000     30.40
 Si            6.595e-05
    H4SiO4          5.620e-05   5.620e-05    -4.250    -4.250     0.000     52.08
    H3SiO4-         9.751e-06   9.697e-06    -5.011    -5.013    -0.002     27.95
@@ -791,7 +791,7 @@ Si            6.595e-05
   K-feldspar       -2.11     -1.24    0.88  KAlSi3O8
   K-mica            0.00     12.97   12.97  KAl3Si3O10(OH)2
   Kaolinite         0.00      5.71    5.71  Al2Si2O5(OH)4
-  O2(g)           -59.95    -62.84   -2.89  O2
+  O2(g)           -59.93    -62.82   -2.89  O2
   Quartz           -0.27     -4.25   -3.98  SiO2
   SiO2(a)          -1.54     -4.25   -2.71  SiO2
 
@@ -909,7 +909,7 @@ H(0)          4.005e-15
 K             4.000e-08
    K+              4.000e-08   3.998e-08    -7.398    -7.398    -0.000      8.98
 O(0)          0.000e+00
-   O2              0.000e+00   0.000e+00   -62.983   -62.983     0.000     30.40
+   O2              0.000e+00   0.000e+00   -62.966   -62.966     0.000     30.40
 Si            1.200e-07
    H4SiO4          1.198e-07   1.198e-07    -6.922    -6.922     0.000     52.08
    H3SiO4-         1.890e-10   1.889e-10    -9.723    -9.724    -0.000     27.94
@@ -927,7 +927,7 @@ Si            1.200e-07
   K-feldspar      -13.96    -13.08    0.88  KAlSi3O8
   K-mica           -9.96      3.01   12.97  KAl3Si3O10(OH)2
   Kaolinite        -3.45      2.25    5.71  Al2Si2O5(OH)4
-  O2(g)           -60.09    -62.98   -2.89  O2
+  O2(g)           -60.07    -62.97   -2.89  O2
   Quartz           -2.94     -6.92   -3.98  SiO2
   SiO2(a)          -4.21     -6.92   -2.71  SiO2
 
@@ -977,7 +977,7 @@ Kaolinite        -2.85     2.86      5.71    0.000e+00           0   0.000e+00
 ----------------------------Description of solution----------------------------
 
                                        pH  =   7.103      Charge balance
-                                       pe  =  11.463      Adjusted to redox equilibrium
+                                       pe  =  11.467      Adjusted to redox equilibrium
       Specific Conductance (µS/cm,  25°C)  = 0
                           Density (g/cm³)  =   0.99704
                                Volume (L)  =   1.00297
@@ -987,7 +987,7 @@ Kaolinite        -2.85     2.86      5.71    0.000e+00           0   0.000e+00
                        Mass of water (kg)  =   1.000e+00
                  Total alkalinity (eq/kg)  =   1.781e-07
                          Temperature (°C)  =  25.00
-                  Electrical balance (eq)  =  -2.583e-17
+                  Electrical balance (eq)  =  -2.733e-17
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
                                Iterations  =   9
                                   Total H  = 1.110124e+02
@@ -1008,11 +1008,11 @@ Al            3.269e-08
    AlOH+2          6.926e-12   6.913e-12   -11.160   -11.160    -0.001    -27.87
    Al+3            5.511e-14   5.487e-14   -13.259   -13.261    -0.002    -42.53
 H(0)          0.000e+00
-   H2              0.000e+00   0.000e+00   -40.282   -40.282     0.000     28.61
+   H2              0.000e+00   0.000e+00   -40.290   -40.290     0.000     28.61
 K             8.000e-08
    K+              8.000e-08   7.996e-08    -7.097    -7.097    -0.000      8.98
-O(0)          3.051e-12
-   O2              1.526e-12   1.526e-12   -11.817   -11.817     0.000     30.40
+O(0)          3.307e-12
+   O2              1.653e-12   1.653e-12   -11.782   -11.782     0.000     30.40
 Si            2.400e-07
    H4SiO4          2.396e-07   2.396e-07    -6.621    -6.621     0.000     52.08
    H3SiO4-         4.482e-10   4.480e-10    -9.349    -9.349    -0.000     27.94
@@ -1025,12 +1025,12 @@ Si            2.400e-07
   Al(OH)3(a)       -2.75      8.05   10.80  Al(OH)3
   Chalcedony       -3.07     -6.62   -3.55  SiO2
   Gibbsite          0.00      8.05    8.05  Al(OH)3
-  H2(g)           -37.18    -40.28   -3.10  H2
+  H2(g)           -37.19    -40.29   -3.10  H2
   H2O(g)           -1.50     -0.00    1.50  H2O
   K-feldspar      -12.68    -11.81    0.88  KAlSi3O8
   K-mica           -8.68      4.29   12.97  KAl3Si3O10(OH)2
   Kaolinite        -2.85      2.86    5.71  Al2Si2O5(OH)4
-  O2(g)            -8.92    -11.82   -2.89  O2
+  O2(g)            -8.89    -11.78   -2.89  O2
   Quartz           -2.64     -6.62   -3.98  SiO2
   SiO2(a)          -3.91     -6.62   -2.71  SiO2
 
@@ -1115,7 +1115,7 @@ H(0)          1.378e-15
 K             1.600e-07
    K+              1.600e-07   1.599e-07    -6.796    -6.796    -0.000      8.98
 O(0)          0.000e+00
-   O2              0.000e+00   0.000e+00   -62.056   -62.056     0.000     30.40
+   O2              0.000e+00   0.000e+00   -62.039   -62.039     0.000     30.40
 Si            4.800e-07
    H4SiO4          4.788e-07   4.788e-07    -6.320    -6.320     0.000     52.08
    H3SiO4-         1.222e-09   1.221e-09    -8.913    -8.913    -0.000     27.94
@@ -1133,7 +1133,7 @@ Si            4.800e-07
   K-feldspar      -11.34    -10.47    0.88  KAlSi3O8
   K-mica           -7.34      5.63   12.97  KAl3Si3O10(OH)2
   Kaolinite        -2.25      3.46    5.71  Al2Si2O5(OH)4
-  O2(g)           -59.16    -62.06   -2.89  O2
+  O2(g)           -59.15    -62.04   -2.89  O2
   Quartz           -2.34     -6.32   -3.98  SiO2
   SiO2(a)          -3.61     -6.32   -2.71  SiO2
 
@@ -1218,7 +1218,7 @@ H(0)          2.725e-15
 K             3.200e-07
    K+              3.200e-07   3.198e-07    -6.495    -6.495    -0.000      8.98
 O(0)          0.000e+00
-   O2              0.000e+00   0.000e+00   -62.649   -62.649     0.000     30.40
+   O2              0.000e+00   0.000e+00   -62.631   -62.631     0.000     30.40
 Si            9.600e-07
    H4SiO4          9.560e-07   9.560e-07    -6.020    -6.020     0.000     52.08
    H3SiO4-         3.957e-09   3.954e-09    -8.403    -8.403    -0.000     27.94
@@ -1236,7 +1236,7 @@ Si            9.600e-07
   K-feldspar       -9.93     -9.06    0.88  KAlSi3O8
   K-mica           -5.93      7.04   12.97  KAl3Si3O10(OH)2
   Kaolinite        -1.65      4.06    5.71  Al2Si2O5(OH)4
-  O2(g)           -59.76    -62.65   -2.89  O2
+  O2(g)           -59.74    -62.63   -2.89  O2
   Quartz           -2.04     -6.02   -3.98  SiO2
   SiO2(a)          -3.31     -6.02   -2.71  SiO2
 
@@ -1321,7 +1321,7 @@ H(0)          5.420e-15
 K             6.400e-07
    K+              6.400e-07   6.394e-07    -6.194    -6.194    -0.000      8.98
 O(0)          0.000e+00
-   O2              0.000e+00   0.000e+00   -63.246   -63.246     0.000     30.40
+   O2              0.000e+00   0.000e+00   -63.229   -63.229     0.000     30.40
 Si            1.920e-06
    H4SiO4          1.906e-06   1.906e-06    -5.720    -5.720     0.000     52.08
    H3SiO4-         1.445e-08   1.444e-08    -7.840    -7.840    -0.000     27.94
@@ -1339,7 +1339,7 @@ Si            1.920e-06
   K-feldspar       -8.47     -7.59    0.88  KAlSi3O8
   K-mica           -4.47      8.50   12.97  KAl3Si3O10(OH)2
   Kaolinite        -1.05      4.66    5.71  Al2Si2O5(OH)4
-  O2(g)           -60.35    -63.25   -2.89  O2
+  O2(g)           -60.34    -63.23   -2.89  O2
   Quartz           -1.74     -5.72   -3.98  SiO2
   SiO2(a)          -3.01     -5.72   -2.71  SiO2
 
@@ -1389,7 +1389,7 @@ Kaolinite        -0.67     5.04      5.71    0.000e+00           0   0.000e+00
 ----------------------------Description of solution----------------------------
 
                                        pH  =   7.892      Charge balance
-                                       pe  =   9.814      Adjusted to redox equilibrium
+                                       pe  =   9.809      Adjusted to redox equilibrium
       Specific Conductance (µS/cm,  25°C)  = 0
                           Density (g/cm³)  =   0.99704
                                Volume (L)  =   1.00297
@@ -1399,7 +1399,7 @@ Kaolinite        -0.67     5.04      5.71    0.000e+00           0   0.000e+00
                        Mass of water (kg)  =   1.000e+00
                  Total alkalinity (eq/kg)  =   1.571e-06
                          Temperature (°C)  =  25.00
-                  Electrical balance (eq)  =  -3.344e-17
+                  Electrical balance (eq)  =  -3.305e-17
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
                                Iterations  =  11
                                   Total H  = 1.110124e+02
@@ -1419,8 +1419,8 @@ Al            1.903e-07
    Al(OH)2+        1.119e-10   1.118e-10    -9.951    -9.952    -0.001     (0)  
    AlOH+2          1.839e-13   1.830e-13   -12.736   -12.738    -0.002    -27.87
    Al+3            2.388e-16   2.363e-16   -15.622   -15.626    -0.005    -42.53
-H(0)          5.499e-39
-   H2              2.749e-39   2.749e-39   -38.561   -38.561     0.000     28.61
+H(0)          5.610e-39
+   H2              2.805e-39   2.805e-39   -38.552   -38.552     0.000     28.61
 K             1.000e-06
    K+              1.000e-06   9.988e-07    -6.000    -6.001    -0.001      8.98
 O(0)          1.103e-15
@@ -1437,7 +1437,7 @@ Si            3.000e-06
   Al(OH)3(a)       -2.75      8.05   10.80  Al(OH)3
   Chalcedony       -1.98     -5.53   -3.55  SiO2
   Gibbsite          0.00      8.05    8.05  Al(OH)3
-  H2(g)           -35.46    -38.56   -3.10  H2
+  H2(g)           -35.45    -38.55   -3.10  H2
   H2O(g)           -1.50     -0.00    1.50  H2O
   K-feldspar       -7.52     -6.64    0.88  KAlSi3O8
   K-mica           -3.52      9.45   12.97  KAl3Si3O10(OH)2
@@ -1476,7 +1476,7 @@ Reaction 1.
                                                       Moles in assemblage
 Phase               SI  log IAP  log K(T, P)   Initial       Final       Delta
 
-Gibbsite          0.00     8.05      8.05    0.000e+00   1.636e-06   1.636e-06
+Gibbsite         -0.00     8.05      8.05    0.000e+00   1.636e-06   1.636e-06
 K-feldspar       -6.05    -5.17      0.88    0.000e+00           0   0.000e+00
 K-mica           -2.04    10.93     12.97    0.000e+00           0   0.000e+00
 Kaolinite        -0.07     5.64      5.71    0.000e+00           0   0.000e+00
@@ -1492,7 +1492,7 @@ Kaolinite        -0.07     5.64      5.71    0.000e+00           0   0.000e+00
 ----------------------------Description of solution----------------------------
 
                                        pH  =   8.174      Charge balance
-                                       pe  =   9.607      Adjusted to redox equilibrium
+                                       pe  =   9.603      Adjusted to redox equilibrium
       Specific Conductance (µS/cm,  25°C)  = 0
                           Density (g/cm³)  =   0.99704
                                Volume (L)  =   1.00297
@@ -1502,7 +1502,7 @@ Kaolinite        -0.07     5.64      5.71    0.000e+00           0   0.000e+00
                        Mass of water (kg)  =   1.000e+00
                  Total alkalinity (eq/kg)  =   3.091e-06
                          Temperature (°C)  =  25.00
-                  Electrical balance (eq)  =  -6.917e-16
+                  Electrical balance (eq)  =  -3.154e-17
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
                                Iterations  =  11
                                   Total H  = 1.110124e+02
@@ -1522,11 +1522,11 @@ Al            3.636e-07
    Al(OH)2+        5.842e-11   5.832e-11   -10.233   -10.234    -0.001     (0)  
    AlOH+2          5.013e-14   4.980e-14   -13.300   -13.303    -0.003    -27.87
    Al+3            3.406e-17   3.355e-17   -16.468   -16.474    -0.006    -42.52
-H(0)          3.874e-39
-   H2              1.937e-39   1.937e-39   -38.713   -38.713     0.000     28.61
+H(0)          3.953e-39
+   H2              1.977e-39   1.977e-39   -38.704   -38.704     0.000     28.61
 K             2.000e-06
    K+              2.000e-06   1.997e-06    -5.699    -5.700    -0.001      8.98
-O(0)          2.223e-15
+O(0)          2.222e-15
    O2              1.111e-15   1.111e-15   -14.954   -14.954     0.000     30.40
 Si            6.000e-06
    H4SiO4          5.870e-06   5.870e-06    -5.231    -5.231     0.000     52.08
@@ -1539,8 +1539,8 @@ Si            6.000e-06
 
   Al(OH)3(a)       -2.75      8.05   10.80  Al(OH)3
   Chalcedony       -1.68     -5.23   -3.55  SiO2
-  Gibbsite          0.00      8.05    8.05  Al(OH)3
-  H2(g)           -35.61    -38.71   -3.10  H2
+  Gibbsite         -0.00      8.05    8.05  Al(OH)3
+  H2(g)           -35.60    -38.70   -3.10  H2
   H2O(g)           -1.50     -0.00    1.50  H2O
   K-feldspar       -6.05     -5.17    0.88  KAlSi3O8
   K-mica           -2.04     10.93   12.97  KAl3Si3O10(OH)2
@@ -1630,7 +1630,7 @@ H(0)          5.295e-15
 K             4.000e-06
    K+              4.000e-06   3.991e-06    -5.398    -5.399    -0.001      8.98
 O(0)          0.000e+00
-   O2              0.000e+00   0.000e+00   -63.226   -63.226     0.000     30.40
+   O2              0.000e+00   0.000e+00   -63.208   -63.208     0.000     30.40
 Si            8.571e-06
    H4SiO4          8.205e-06   8.205e-06    -5.086    -5.086     0.000     52.08
    H3SiO4-         3.665e-07   3.657e-07    -6.436    -6.437    -0.001     27.95
@@ -1648,7 +1648,7 @@ Si            8.571e-06
   K-feldspar       -5.11     -4.24    0.88  KAlSi3O8
   K-mica           -1.33     11.64   12.97  KAl3Si3O10(OH)2
   Kaolinite        -0.00      5.71    5.71  Al2Si2O5(OH)4
-  O2(g)           -60.33    -63.23   -2.89  O2
+  O2(g)           -60.32    -63.21   -2.89  O2
   Quartz           -1.11     -5.09   -3.98  SiO2
   SiO2(a)          -2.37     -5.09   -2.71  SiO2
 
@@ -1698,7 +1698,7 @@ Kaolinite         0.00     5.71      5.71    0.000e+00   3.697e-06   3.697e-06
 ----------------------------Description of solution----------------------------
 
                                        pH  =   8.775      Charge balance
-                                       pe  =   8.985      Adjusted to redox equilibrium
+                                       pe  =   8.981      Adjusted to redox equilibrium
       Specific Conductance (µS/cm,  25°C)  = 1
                           Density (g/cm³)  =   0.99704
                                Volume (L)  =   1.00297
@@ -1708,9 +1708,9 @@ Kaolinite         0.00     5.71      5.71    0.000e+00   3.697e-06   3.697e-06
                        Mass of water (kg)  =   1.000e+00
                  Total alkalinity (eq/kg)  =   9.817e-06
                          Temperature (°C)  =  25.00
-                  Electrical balance (eq)  =  -3.042e-17
+                  Electrical balance (eq)  =  -5.179e-14
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  13
+                               Iterations  =  12
                                   Total H  = 1.110124e+02
                                   Total O  = 5.550625e+01
 
@@ -1728,12 +1728,12 @@ Al            6.057e-07
    Al(OH)2+        6.137e-12   6.117e-12   -11.212   -11.213    -0.001     (0)  
    AlOH+2          1.327e-15   1.310e-15   -14.877   -14.883    -0.006    -27.86
    Al+3            2.280e-19   2.213e-19   -18.642   -18.655    -0.013    -42.51
-H(0)          4.273e-39
-   H2              2.136e-39   2.136e-39   -38.670   -38.670     0.000     28.61
+H(0)          4.361e-39
+   H2              2.181e-39   2.181e-39   -38.661   -38.661     0.000     28.61
 K             8.000e-06
    K+              8.000e-06   7.974e-06    -5.097    -5.098    -0.001      8.98
-O(0)          1.827e-15
-   O2              9.133e-16   9.133e-16   -15.039   -15.039     0.000     30.40
+O(0)          1.825e-15
+   O2              9.126e-16   9.126e-16   -15.040   -15.040     0.000     30.40
 Si            1.661e-05
    H4SiO4          1.526e-05   1.526e-05    -4.816    -4.816     0.000     52.08
    H3SiO4-         1.345e-06   1.341e-06    -5.871    -5.873    -0.001     27.95
@@ -1746,7 +1746,7 @@ Si            1.661e-05
   Al(OH)3(a)       -3.13      7.67   10.80  Al(OH)3
   Chalcedony       -1.27     -4.82   -3.55  SiO2
   Gibbsite         -0.38      7.67    8.05  Al(OH)3
-  H2(g)           -35.57    -38.67   -3.10  H2
+  H2(g)           -35.56    -38.66   -3.10  H2
   H2O(g)           -1.50     -0.00    1.50  H2O
   K-feldspar       -3.98     -3.10    0.88  KAlSi3O8
   K-mica           -0.73     12.24   12.97  KAl3Si3O10(OH)2
@@ -1836,7 +1836,7 @@ H(0)          6.880e-15
 K             1.600e-05
    K+              1.600e-05   1.593e-05    -4.796    -4.798    -0.002      8.98
 O(0)          0.000e+00
-   O2              0.000e+00   0.000e+00   -63.453   -63.453     0.000     30.40
+   O2              0.000e+00   0.000e+00   -63.436   -63.436     0.000     30.40
 Si            3.259e-05
    H4SiO4          2.812e-05   2.812e-05    -4.551    -4.551     0.000     52.08
    H3SiO4-         4.477e-06   4.456e-06    -5.349    -5.351    -0.002     27.95
@@ -1854,7 +1854,7 @@ Si            3.259e-05
   K-feldspar       -2.89     -2.01    0.88  KAlSi3O8
   K-mica           -0.17     12.80   12.97  KAl3Si3O10(OH)2
   Kaolinite        -0.00      5.71    5.71  Al2Si2O5(OH)4
-  O2(g)           -60.56    -63.45   -2.89  O2
+  O2(g)           -60.54    -63.44   -2.89  O2
   Quartz           -0.57     -4.55   -3.98  SiO2
   SiO2(a)          -1.84     -4.55   -2.71  SiO2
 
@@ -1890,7 +1890,7 @@ Phase               SI  log IAP  log K(T, P)   Initial       Final       Delta
 
 Gibbsite         -0.93     7.12      8.05    0.000e+00           0   0.000e+00
 K-feldspar       -2.14    -1.26      0.88    0.000e+00           0   0.000e+00
-K-mica            0.00    12.97     12.97    0.000e+00   1.014e-05   1.014e-05
+K-mica           -0.00    12.97     12.97    0.000e+00   1.014e-05   1.014e-05
 Kaolinite         0.00     5.71      5.71    0.000e+00   6.295e-07   6.295e-07
 
 -----------------------------Solution composition------------------------------
@@ -1904,7 +1904,7 @@ Kaolinite         0.00     5.71      5.71    0.000e+00   6.295e-07   6.295e-07
 ----------------------------Description of solution----------------------------
 
                                        pH  =   9.071      Charge balance
-                                       pe  =   8.470      Adjusted to redox equilibrium
+                                       pe  =   8.465      Adjusted to redox equilibrium
       Specific Conductance (µS/cm,  25°C)  = 3
                           Density (g/cm³)  =   0.99705
                                Volume (L)  =   1.00297
@@ -1914,7 +1914,7 @@ Kaolinite         0.00     5.71      5.71    0.000e+00   6.295e-07   6.295e-07
                        Mass of water (kg)  =   1.000e+00
                  Total alkalinity (eq/kg)  =   2.287e-05
                          Temperature (°C)  =  25.00
-                  Electrical balance (eq)  =   4.087e-14
+                  Electrical balance (eq)  =   9.271e-14
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
                                Iterations  =  13
                                   Total H  = 1.110124e+02
@@ -1934,11 +1934,11 @@ Al            3.338e-07
    Al(OH)2+        8.678e-13   8.630e-13   -12.062   -12.064    -0.002     (0)  
    AlOH+2          9.565e-17   9.359e-17   -16.019   -16.029    -0.009    -27.86
    Al+3            8.407e-21   8.007e-21   -20.075   -20.097    -0.021    -42.50
-H(0)          1.177e-38
-   H2              5.883e-39   5.884e-39   -38.230   -38.230     0.000     28.61
+H(0)          1.201e-38
+   H2              6.004e-39   6.004e-39   -38.222   -38.222     0.000     28.61
 K             2.186e-05
    K+              2.186e-05   2.175e-05    -4.660    -4.663    -0.002      8.98
-O(0)          2.409e-16
+O(0)          2.408e-16
    O2              1.204e-16   1.204e-16   -15.919   -15.919     0.000     30.40
 Si            6.433e-05
    H4SiO4          5.478e-05   5.478e-05    -4.261    -4.261     0.000     52.08
@@ -1952,10 +1952,10 @@ Si            6.433e-05
   Al(OH)3(a)       -3.68      7.12   10.80  Al(OH)3
   Chalcedony       -0.71     -4.26   -3.55  SiO2
   Gibbsite         -0.93      7.12    8.05  Al(OH)3
-  H2(g)           -35.13    -38.23   -3.10  H2
+  H2(g)           -35.12    -38.22   -3.10  H2
   H2O(g)           -1.50     -0.00    1.50  H2O
   K-feldspar       -2.14     -1.26    0.88  KAlSi3O8
-  K-mica            0.00     12.97   12.97  KAl3Si3O10(OH)2
+  K-mica           -0.00     12.97   12.97  KAl3Si3O10(OH)2
   Kaolinite         0.00      5.71    5.71  Al2Si2O5(OH)4
   O2(g)           -13.03    -15.92   -2.89  O2
   Quartz           -0.28     -4.26   -3.98  SiO2
@@ -1993,7 +1993,7 @@ Phase               SI  log IAP  log K(T, P)   Initial       Final       Delta
 
 Gibbsite         -1.35     6.70      8.05    0.000e+00           0   0.000e+00
 K-feldspar       -1.30    -0.42      0.88    0.000e+00           0   0.000e+00
-K-mica           -0.00    12.97     12.97    0.000e+00   2.127e-05   2.127e-05
+K-mica            0.00    12.97     12.97    0.000e+00   2.127e-05   2.127e-05
 Kaolinite        -0.29     5.41      5.71    0.000e+00           0   0.000e+00
 
 -----------------------------Solution composition------------------------------
@@ -2007,7 +2007,7 @@ Kaolinite        -0.29     5.41      5.71    0.000e+00           0   0.000e+00
 ----------------------------Description of solution----------------------------
 
                                        pH  =   9.223      Charge balance
-                                       pe  =   8.396      Adjusted to redox equilibrium
+                                       pe  =   8.391      Adjusted to redox equilibrium
       Specific Conductance (µS/cm,  25°C)  = 6
                           Density (g/cm³)  =   0.99705
                                Volume (L)  =   1.00297
@@ -2017,9 +2017,9 @@ Kaolinite        -0.29     5.41      5.71    0.000e+00           0   0.000e+00
                        Mass of water (kg)  =   1.000e+00
                  Total alkalinity (eq/kg)  =   4.327e-05
                          Temperature (°C)  =  25.00
-                  Electrical balance (eq)  =  -1.175e-13
+                  Electrical balance (eq)  =  -7.043e-16
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  13
+                               Iterations  =  14
                                   Total H  = 1.110124e+02
                                   Total O  = 5.550647e+01
 
@@ -2037,12 +2037,12 @@ Al            1.804e-07
    Al(OH)2+        2.326e-13   2.308e-13   -12.633   -12.637    -0.003     (0)  
    AlOH+2          1.816e-17   1.762e-17   -16.741   -16.754    -0.013    -27.85
    Al+3            1.136e-21   1.062e-21   -20.945   -20.974    -0.029    -42.48
-H(0)          8.192e-39
-   H2              4.096e-39   4.096e-39   -38.388   -38.388     0.000     28.61
+H(0)          8.360e-39
+   H2              4.180e-39   4.180e-39   -38.379   -38.379     0.000     28.61
 K             4.273e-05
    K+              4.273e-05   4.240e-05    -4.369    -4.373    -0.003      8.99
-O(0)          4.970e-16
-   O2              2.485e-16   2.485e-16   -15.605   -15.605     0.000     30.40
+O(0)          4.967e-16
+   O2              2.484e-16   2.484e-16   -15.605   -15.605     0.000     30.40
 Si            1.282e-04
    H4SiO4          1.027e-04   1.027e-04    -3.989    -3.989     0.000     52.08
    H3SiO4-         2.550e-05   2.530e-05    -4.594    -4.597    -0.003     27.95
@@ -2055,10 +2055,10 @@ Si            1.282e-04
   Al(OH)3(a)       -4.10      6.70   10.80  Al(OH)3
   Chalcedony       -0.44     -3.99   -3.55  SiO2
   Gibbsite         -1.35      6.70    8.05  Al(OH)3
-  H2(g)           -35.29    -38.39   -3.10  H2
+  H2(g)           -35.28    -38.38   -3.10  H2
   H2O(g)           -1.50     -0.00    1.50  H2O
   K-feldspar       -1.30     -0.42    0.88  KAlSi3O8
-  K-mica           -0.00     12.97   12.97  KAl3Si3O10(OH)2
+  K-mica            0.00     12.97   12.97  KAl3Si3O10(OH)2
   Kaolinite        -0.29      5.41    5.71  Al2Si2O5(OH)4
   O2(g)           -12.71    -15.60   -2.89  O2
   Quartz           -0.01     -3.99   -3.98  SiO2
@@ -2145,7 +2145,7 @@ H(0)          3.759e-15
 K             6.671e-05
    K+              6.671e-05   6.608e-05    -4.176    -4.180    -0.004      8.99
 O(0)          0.000e+00
-   O2              0.000e+00   0.000e+00   -62.928   -62.928     0.000     30.40
+   O2              0.000e+00   0.000e+00   -62.911   -62.911     0.000     30.40
 Si            2.001e-04
    H4SiO4          1.541e-04   1.541e-04    -3.812    -3.812     0.000     52.08
    H3SiO4-         4.606e-05   4.562e-05    -4.337    -4.341    -0.004     27.95
@@ -2163,7 +2163,7 @@ Si            2.001e-04
   K-feldspar       -0.76      0.11    0.88  KAlSi3O8
   K-mica           -0.00     12.97   12.97  KAl3Si3O10(OH)2
   Kaolinite        -0.48      5.23    5.71  Al2Si2O5(OH)4
-  O2(g)           -60.04    -62.93   -2.89  O2
+  O2(g)           -60.02    -62.91   -2.89  O2
   Quartz            0.17     -3.81   -3.98  SiO2
   SiO2(a)          -1.10     -3.81   -2.71  SiO2
 
@@ -2198,7 +2198,7 @@ Reaction 1.
 Phase               SI  log IAP  log K(T, P)   Initial       Final       Delta
 
 Gibbsite         -2.00     6.05      8.05    0.000e+00           0   0.000e+00
-K-feldspar       -0.00     0.87      0.88    0.000e+00   9.093e-06   9.093e-06
+K-feldspar        0.00     0.88      0.88    0.000e+00   9.093e-06   9.093e-06
 K-mica           -0.00    12.97     12.97    0.000e+00   6.362e-05   6.362e-05
 Kaolinite        -0.72     4.99      5.71    0.000e+00           0   0.000e+00
 
@@ -2213,7 +2213,7 @@ Kaolinite        -0.72     4.99      5.71    0.000e+00           0   0.000e+00
 ----------------------------Description of solution----------------------------
 
                                        pH  =   9.388      Charge balance
-                                       pe  =   8.438      Adjusted to redox equilibrium
+                                       pe  =   8.434      Adjusted to redox equilibrium
       Specific Conductance (µS/cm,  25°C)  = 14
                           Density (g/cm³)  =   0.99707
                                Volume (L)  =   1.00297
@@ -2223,9 +2223,9 @@ Kaolinite        -0.72     4.99      5.71    0.000e+00           0   0.000e+00
                        Mass of water (kg)  =   1.000e+00
                  Total alkalinity (eq/kg)  =   1.275e-04
                          Temperature (°C)  =  25.00
-                  Electrical balance (eq)  =   1.578e-16
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
-                               Iterations  =  17
+                  Electrical balance (eq)  =  -1.367e-14
+ Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
+                               Iterations  =  15
                                   Total H  = 1.110123e+02
                                   Total O  = 5.550698e+01
 
@@ -2243,11 +2243,11 @@ Al            5.973e-08
    Al(OH)2+        3.600e-14   3.554e-14   -13.444   -13.449    -0.006     (0)  
    AlOH+2          1.954e-18   1.855e-18   -17.709   -17.732    -0.023    -27.83
    Al+3            8.576e-23   7.641e-23   -22.067   -22.117    -0.050    -42.44
-H(0)          3.150e-39
-   H2              1.575e-39   1.575e-39   -38.803   -38.803     0.000     28.61
+H(0)          3.214e-39
+   H2              1.607e-39   1.607e-39   -38.794   -38.794     0.000     28.61
 K             1.273e-04
    K+              1.273e-04   1.256e-04    -3.895    -3.901    -0.006      8.99
-O(0)          3.361e-15
+O(0)          3.360e-15
    O2              1.680e-15   1.680e-15   -14.775   -14.775     0.000     30.40
 Si            3.819e-04
    H4SiO4          2.797e-04   2.797e-04    -3.553    -3.553     0.000     52.08
@@ -2261,9 +2261,9 @@ Si            3.819e-04
   Al(OH)3(a)       -4.75      6.05   10.80  Al(OH)3
   Chalcedony       -0.00     -3.55   -3.55  SiO2
   Gibbsite         -2.00      6.05    8.05  Al(OH)3
-  H2(g)           -35.70    -38.80   -3.10  H2
+  H2(g)           -35.69    -38.79   -3.10  H2
   H2O(g)           -1.50     -0.00    1.50  H2O
-  K-feldspar       -0.00      0.87    0.88  KAlSi3O8
+  K-feldspar        0.00      0.88    0.88  KAlSi3O8
   K-mica           -0.00     12.97   12.97  KAl3Si3O10(OH)2
   Kaolinite        -0.72      4.99    5.71  Al2Si2O5(OH)4
   O2(g)           -11.88    -14.77   -2.89  O2
@@ -2425,7 +2425,7 @@ H(0)          1.416e-25
 K             1.000e-13
    K+              1.000e-13   9.996e-14   -13.000   -13.000    -0.000      8.98
 O(0)          0.000e+00
-   O2              0.000e+00   0.000e+00   -42.080   -42.080     0.000     30.40
+   O2              0.000e+00   0.000e+00   -42.063   -42.063     0.000     30.40
 Si            3.000e-13
    H4SiO4          2.996e-13   2.996e-13   -12.524   -12.524     0.000     52.08
    H3SiO4-         4.419e-16   4.417e-16   -15.355   -15.355    -0.000     27.94
@@ -2443,7 +2443,7 @@ Si            3.000e-13
   K-feldspar      -41.82    -40.94    0.88  KAlSi3O8
   K-mica          -48.66    -35.69   12.97  KAl3Si3O10(OH)2
   Kaolinite       -25.50    -19.79    5.71  Al2Si2O5(OH)4
-  O2(g)           -39.19    -42.08   -2.89  O2
+  O2(g)           -39.17    -42.06   -2.89  O2
   Quartz           -8.54    -12.52   -3.98  SiO2
   SiO2(a)          -9.81    -12.52   -2.71  SiO2
 
@@ -2494,7 +2494,7 @@ Kaolinite        -9.09    -3.38      5.71    0.000e+00           0   0.000e+00
 ----------------------------Description of solution----------------------------
 
                                        pH  =   7.000      Charge balance
-                                       pe  =  11.011      Adjusted to redox equilibrium
+                                       pe  =  11.040      Adjusted to redox equilibrium
       Specific Conductance (µS/cm,  25°C)  = 0
                           Density (g/cm³)  =   0.99704
                                Volume (L)  =   1.00297
@@ -2524,12 +2524,12 @@ Al            1.266e-09
    Al(OH)2+        4.178e-11   4.176e-11   -10.379   -10.379    -0.000     (0)  
    AlOH+2          5.332e-13   5.324e-13   -12.273   -12.274    -0.001    -27.87
    Al+3            5.375e-15   5.357e-15   -14.270   -14.271    -0.001    -42.53
-H(0)          1.346e-39
-   H2              6.732e-40   6.732e-40   -39.172   -39.172     0.000     28.61
+H(0)          1.176e-39
+   H2              5.880e-40   5.880e-40   -39.231   -39.231     0.000     28.61
 K             1.266e-09
    K+              1.266e-09   1.265e-09    -8.898    -8.898    -0.000      8.98
-O(0)          1.839e-14
-   O2              9.197e-15   9.197e-15   -14.036   -14.036     0.000     30.40
+O(0)          2.510e-14
+   O2              1.255e-14   1.255e-14   -13.901   -13.901     0.000     30.40
 Si            3.797e-09
    H4SiO4          3.791e-09   3.791e-09    -8.421    -8.421     0.000     52.08
    H3SiO4-         5.596e-12   5.594e-12   -11.252   -11.252    -0.000     27.94
@@ -2542,12 +2542,12 @@ Si            3.797e-09
   Al(OH)3(a)       -4.07      6.73   10.80  Al(OH)3
   Chalcedony       -4.87     -8.42   -3.55  SiO2
   Gibbsite         -1.32      6.73    8.05  Al(OH)3
-  H2(g)           -36.07    -39.17   -3.10  H2
+  H2(g)           -36.13    -39.23   -3.10  H2
   H2O(g)           -1.50     -0.00    1.50  H2O
   K-feldspar      -21.31    -20.43    0.88  KAlSi3O8
   K-mica          -19.94     -6.97   12.97  KAl3Si3O10(OH)2
   Kaolinite        -9.09     -3.38    5.71  Al2Si2O5(OH)4
-  O2(g)           -11.14    -14.04   -2.89  O2
+  O2(g)           -11.01    -13.90   -2.89  O2
   Quartz           -4.44     -8.42   -3.98  SiO2
   SiO2(a)          -5.71     -8.42   -2.71  SiO2
 
@@ -2594,7 +2594,7 @@ Kaolinite        -4.93     0.78      5.71    0.000e+00           0   0.000e+00
 ----------------------------Description of solution----------------------------
 
                                        pH  =   7.003      Charge balance
-                                       pe  =  10.987      Adjusted to redox equilibrium
+                                       pe  =  11.024      Adjusted to redox equilibrium
       Specific Conductance (µS/cm,  25°C)  = 0
                           Density (g/cm³)  =   0.99704
                                Volume (L)  =   1.00297
@@ -2624,12 +2624,12 @@ Al            1.392e-08
    Al(OH)2+        4.535e-10   4.534e-10    -9.343    -9.344    -0.000     (0)  
    AlOH+2          5.750e-12   5.741e-12   -11.240   -11.241    -0.001    -27.87
    Al+3            5.756e-14   5.735e-14   -13.240   -13.241    -0.002    -42.53
-H(0)          1.484e-39
-   H2              7.418e-40   7.418e-40   -39.130   -39.130     0.000     28.61
+H(0)          1.249e-39
+   H2              6.245e-40   6.245e-40   -39.205   -39.205     0.000     28.61
 K             1.392e-08
    K+              1.392e-08   1.392e-08    -7.856    -7.856    -0.000      8.98
-O(0)          1.515e-14
-   O2              7.576e-15   7.576e-15   -14.121   -14.121     0.000     30.40
+O(0)          2.226e-14
+   O2              1.113e-14   1.113e-14   -13.954   -13.954     0.000     30.40
 Si            4.176e-08
    H4SiO4          4.170e-08   4.170e-08    -7.380    -7.380     0.000     52.08
    H3SiO4-         6.198e-11   6.196e-11   -10.208   -10.208    -0.000     27.94
@@ -2642,12 +2642,12 @@ Si            4.176e-08
   Al(OH)3(a)       -3.03      7.77   10.80  Al(OH)3
   Chalcedony       -3.83     -7.38   -3.55  SiO2
   Gibbsite         -0.28      7.77    8.05  Al(OH)3
-  H2(g)           -36.03    -39.13   -3.10  H2
+  H2(g)           -36.10    -39.20   -3.10  H2
   H2O(g)           -1.50     -0.00    1.50  H2O
   K-feldspar      -16.10    -15.22    0.88  KAlSi3O8
   K-mica          -12.66      0.31   12.97  KAl3Si3O10(OH)2
   Kaolinite        -4.93      0.78    5.71  Al2Si2O5(OH)4
-  O2(g)           -11.23    -14.12   -2.89  O2
+  O2(g)           -11.06    -13.95   -2.89  O2
   Quartz           -3.40     -7.38   -3.98  SiO2
   SiO2(a)          -4.67     -7.38   -2.71  SiO2
 
@@ -2680,7 +2680,7 @@ A: Gibbsite                        1100   1.4048e-01   3.5642e-01  -6.3763e+00
                                                       Moles in assemblage
 Phase               SI  log IAP  log K(T, P)   Initial       Final       Delta
 
-Gibbsite          0.00     8.05      8.05    0.000e+00   9.946e-08   9.946e-08
+Gibbsite         -0.00     8.05      8.05    0.000e+00   9.946e-08   9.946e-08
 K-mica           -7.60     5.37     12.97    0.000e+00           0   0.000e+00
 Kaolinite        -2.36     3.35      5.71    0.000e+00           0   0.000e+00
 
@@ -2695,7 +2695,7 @@ Kaolinite        -2.36     3.35      5.71    0.000e+00           0   0.000e+00
 ----------------------------Description of solution----------------------------
 
                                        pH  =   7.209      Charge balance
-                                       pe  =  10.746      Adjusted to redox equilibrium
+                                       pe  =  10.794      Adjusted to redox equilibrium
       Specific Conductance (µS/cm,  25°C)  = 0
                           Density (g/cm³)  =   0.99704
                                Volume (L)  =   1.00297
@@ -2725,12 +2725,12 @@ Al            4.101e-08
    Al(OH)2+        5.388e-10   5.386e-10    -9.269    -9.269    -0.000     (0)  
    AlOH+2          4.255e-12   4.246e-12   -11.371   -11.372    -0.001    -27.87
    Al+3            2.654e-14   2.642e-14   -13.576   -13.578    -0.002    -42.53
-H(0)          1.742e-39
-   H2              8.708e-40   8.708e-40   -39.060   -39.060     0.000     28.61
+H(0)          1.394e-39
+   H2              6.969e-40   6.969e-40   -39.157   -39.157     0.000     28.61
 K             1.405e-07
    K+              1.405e-07   1.404e-07    -6.852    -6.853    -0.000      8.98
-O(0)          1.099e-14
-   O2              5.497e-15   5.497e-15   -14.260   -14.260     0.000     30.40
+O(0)          1.787e-14
+   O2              8.935e-15   8.935e-15   -14.049   -14.049     0.000     30.40
 Si            4.214e-07
    H4SiO4          4.204e-07   4.204e-07    -6.376    -6.376     0.000     52.08
    H3SiO4-         1.004e-09   1.003e-09    -8.998    -8.999    -0.000     27.94
@@ -2742,13 +2742,13 @@ Si            4.214e-07
 
   Al(OH)3(a)       -2.75      8.05   10.80  Al(OH)3
   Chalcedony       -2.82     -6.38   -3.55  SiO2
-  Gibbsite          0.00      8.05    8.05  Al(OH)3
-  H2(g)           -35.96    -39.06   -3.10  H2
+  Gibbsite         -0.00      8.05    8.05  Al(OH)3
+  H2(g)           -36.06    -39.16   -3.10  H2
   H2O(g)           -1.50     -0.00    1.50  H2O
   K-feldspar      -11.60    -10.72    0.88  KAlSi3O8
   K-mica           -7.60      5.37   12.97  KAl3Si3O10(OH)2
   Kaolinite        -2.36      3.35    5.71  Al2Si2O5(OH)4
-  O2(g)           -11.37    -14.26   -2.89  O2
+  O2(g)           -11.16    -14.05   -2.89  O2
   Quartz           -2.40     -6.38   -3.98  SiO2
   SiO2(a)          -3.66     -6.38   -2.71  SiO2
 
@@ -2796,7 +2796,7 @@ Kaolinite        -0.37     5.33      5.71    0.000e+00           0   0.000e+00
 ----------------------------Description of solution----------------------------
 
                                        pH  =   8.032      Charge balance
-                                       pe  =  -2.768      Adjusted to redox equilibrium
+                                       pe  =  -2.844      Adjusted to redox equilibrium
       Specific Conductance (µS/cm,  25°C)  = 0
                           Density (g/cm³)  =   0.99704
                                Volume (L)  =   1.00297
@@ -2808,7 +2808,7 @@ Kaolinite        -0.37     5.33      5.71    0.000e+00           0   0.000e+00
                          Temperature (°C)  =  25.00
                   Electrical balance (eq)  =  -1.216e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.04
-                               Iterations  = 137
+                               Iterations  =  89
                                   Total H  = 1.110124e+02
                                   Total O  = 5.550622e+01
 
@@ -2826,12 +2826,12 @@ Al            2.620e-07
    Al(OH)2+        8.115e-11   8.104e-11   -10.091   -10.091    -0.001     (0)  
    AlOH+2          9.668e-14   9.614e-14   -13.015   -13.017    -0.002    -27.87
    Al+3            9.113e-17   8.999e-17   -16.040   -16.046    -0.005    -42.52
-H(0)          4.202e-14
-   H2              2.101e-14   2.101e-14   -13.678   -13.678     0.000     28.61
+H(0)          5.960e-14
+   H2              2.980e-14   2.980e-14   -13.526   -13.526     0.000     28.61
 K             1.406e-06
    K+              1.406e-06   1.404e-06    -5.852    -5.853    -0.001      8.98
 O(0)          0.000e+00
-   O2              0.000e+00   0.000e+00   -65.025   -65.025     0.000     30.40
+   O2              0.000e+00   0.000e+00   -65.311   -65.311     0.000     30.40
 Si            4.218e-06
    H4SiO4          4.152e-06   4.152e-06    -5.382    -5.382     0.000     52.08
    H3SiO4-         6.594e-08   6.584e-08    -7.181    -7.181    -0.001     27.94
@@ -2844,12 +2844,12 @@ Si            4.218e-06
   Al(OH)3(a)       -2.75      8.05   10.80  Al(OH)3
   Chalcedony       -1.83     -5.38   -3.55  SiO2
   Gibbsite          0.00      8.05    8.05  Al(OH)3
-  H2(g)           -10.58    -13.68   -3.10  H2
+  H2(g)           -10.42    -13.53   -3.10  H2
   H2O(g)           -1.50     -0.00    1.50  H2O
   K-feldspar       -6.79     -5.92    0.88  KAlSi3O8
   K-mica           -2.79     10.18   12.97  KAl3Si3O10(OH)2
   Kaolinite        -0.37      5.33    5.71  Al2Si2O5(OH)4
-  O2(g)           -62.13    -65.02   -2.89  O2
+  O2(g)           -62.42    -65.31   -2.89  O2
   Quartz           -1.40     -5.38   -3.98  SiO2
   SiO2(a)          -2.67     -5.38   -2.71  SiO2
 
@@ -2899,7 +2899,7 @@ Kaolinite         0.00     5.71      5.71    0.000e+00   6.730e-06   6.730e-06
 ----------------------------Description of solution----------------------------
 
                                        pH  =   8.987      Charge balance
-                                       pe  =  -3.532      Adjusted to redox equilibrium
+                                       pe  =  -3.794      Adjusted to redox equilibrium
       Specific Conductance (µS/cm,  25°C)  = 2
                           Density (g/cm³)  =   0.99705
                                Volume (L)  =   1.00297
@@ -2929,12 +2929,12 @@ Al            5.993e-07
    Al(OH)2+        2.295e-12   2.285e-12   -11.639   -11.641    -0.002     (0)  
    AlOH+2          3.060e-16   3.007e-16   -15.514   -15.522    -0.008    -27.86
    Al+3            3.247e-20   3.122e-20   -19.489   -19.506    -0.017    -42.50
-H(0)          1.747e-14
-   H2              8.737e-15   8.737e-15   -14.059   -14.059     0.000     28.61
+H(0)          5.847e-14
+   H2              2.923e-14   2.923e-14   -13.534   -13.534     0.000     28.61
 K             1.406e-05
    K+              1.406e-05   1.400e-05    -4.852    -4.854    -0.002      8.98
 O(0)          0.000e+00
-   O2              0.000e+00   0.000e+00   -64.263   -64.263     0.000     30.40
+   O2              0.000e+00   0.000e+00   -65.294   -65.294     0.000     30.40
 Si            2.872e-05
    H4SiO4          2.511e-05   2.511e-05    -4.600    -4.600     0.000     52.08
    H3SiO4-         3.606e-06   3.590e-06    -5.443    -5.445    -0.002     27.95
@@ -2947,12 +2947,12 @@ Si            2.872e-05
   Al(OH)3(a)       -3.35      7.45   10.80  Al(OH)3
   Chalcedony       -1.05     -4.60   -3.55  SiO2
   Gibbsite         -0.59      7.45    8.05  Al(OH)3
-  H2(g)           -10.96    -14.06   -3.10  H2
+  H2(g)           -10.43    -13.53   -3.10  H2
   H2O(g)           -1.50     -0.00    1.50  H2O
   K-feldspar       -3.09     -2.21    0.88  KAlSi3O8
   K-mica           -0.28     12.69   12.97  KAl3Si3O10(OH)2
   Kaolinite         0.00      5.71    5.71  Al2Si2O5(OH)4
-  O2(g)           -61.37    -64.26   -2.89  O2
+  O2(g)           -62.40    -65.29   -2.89  O2
   Quartz           -0.62     -4.60   -3.98  SiO2
   SiO2(a)          -1.89     -4.60   -2.71  SiO2
 
@@ -2990,7 +2990,7 @@ E: Kaolinite -> K-mica       2.6017e+06   3.2848e+01   4.4087e+00  -4.2499e+00
 Phase               SI  log IAP  log K(T, P)   Initial       Final       Delta
 
 Gibbsite         -1.76     6.29      8.05    0.000e+00           0   0.000e+00
-K-mica            0.00    12.97     12.97    0.000e+00   4.218e-05   4.218e-05
+K-mica           -0.00    12.97     12.97    0.000e+00   4.218e-05   4.218e-05
 Kaolinite        -0.57     5.14      5.71    6.730e-06           0  -6.730e-06
 
 -----------------------------Solution composition------------------------------
@@ -3004,7 +3004,7 @@ Kaolinite        -0.57     5.14      5.71    6.730e-06           0  -6.730e-06
 ----------------------------Description of solution----------------------------
 
                                        pH  =   9.338      Charge balance
-                                       pe  =  -4.301      Adjusted to redox equilibrium
+                                       pe  =   9.034      Adjusted to redox equilibrium
       Specific Conductance (µS/cm,  25°C)  = 10
                           Density (g/cm³)  =   0.99706
                                Volume (L)  =   1.00297
@@ -3016,7 +3016,7 @@ Kaolinite        -0.57     5.14      5.71    6.730e-06           0  -6.730e-06
                          Temperature (°C)  =  25.00
                   Electrical balance (eq)  =  -1.219e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  = 3497
+                               Iterations  = 3126
                                   Total H  = 1.110123e+02
                                   Total O  = 5.550672e+01
 
@@ -3034,12 +3034,12 @@ Al            9.244e-08
    Al(OH)2+        7.020e-14   6.946e-14   -13.154   -13.158    -0.005     (0)  
    AlOH+2          4.247e-18   4.070e-18   -17.372   -17.390    -0.018    -27.84
    Al+3            2.069e-22   1.882e-22   -21.684   -21.725    -0.041    -42.46
-H(0)          1.194e-13
-   H2              5.971e-14   5.971e-14   -13.224   -13.224     0.000     28.61
+H(0)          2.554e-40
+   H2              1.277e-40   1.277e-40   -39.894   -39.894     0.000     28.61
 K             8.445e-05
    K+              8.445e-05   8.355e-05    -4.073    -4.078    -0.005      8.99
-O(0)          0.000e+00
-   O2              0.000e+00   0.000e+00   -65.932   -65.932     0.000     30.40
+O(0)          5.321e-13
+   O2              2.661e-13   2.661e-13   -12.575   -12.575     0.000     30.40
 Si            2.534e-04
    H4SiO4          1.913e-04   1.913e-04    -3.718    -3.718     0.000     52.08
    H3SiO4-         6.207e-05   6.141e-05    -4.207    -4.212    -0.005     27.95
@@ -3052,12 +3052,12 @@ Si            2.534e-04
   Al(OH)3(a)       -4.51      6.29   10.80  Al(OH)3
   Chalcedony       -0.17     -3.72   -3.55  SiO2
   Gibbsite         -1.76      6.29    8.05  Al(OH)3
-  H2(g)           -10.12    -13.22   -3.10  H2
+  H2(g)           -36.79    -39.89   -3.10  H2
   H2O(g)           -1.50     -0.00    1.50  H2O
   K-feldspar       -0.48      0.39    0.88  KAlSi3O8
-  K-mica            0.00     12.97   12.97  KAl3Si3O10(OH)2
+  K-mica           -0.00     12.97   12.97  KAl3Si3O10(OH)2
   Kaolinite        -0.57      5.14    5.71  Al2Si2O5(OH)4
-  O2(g)           -63.04    -65.93   -2.89  O2
+  O2(g)            -9.68    -12.58   -2.89  O2
   Quartz            0.26     -3.72   -3.98  SiO2
   SiO2(a)          -1.01     -3.72   -2.71  SiO2
 
@@ -3110,7 +3110,7 @@ Kaolinite        -0.72     4.99      5.71    0.000e+00           0   0.000e+00
 ----------------------------Description of solution----------------------------
 
                                        pH  =   9.388      Charge balance
-                                       pe  =  -4.487      Adjusted to redox equilibrium
+                                       pe  =   8.980      Adjusted to redox equilibrium
       Specific Conductance (µS/cm,  25°C)  = 14
                           Density (g/cm³)  =   0.99707
                                Volume (L)  =   1.00297
@@ -3120,7 +3120,7 @@ Kaolinite        -0.72     4.99      5.71    0.000e+00           0   0.000e+00
                        Mass of water (kg)  =   1.000e+00
                  Total alkalinity (eq/kg)  =   1.275e-04
                          Temperature (°C)  =  25.00
-                  Electrical balance (eq)  =  -1.219e-09
+                  Electrical balance (eq)  =  -1.220e-09
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
                                Iterations  = 1790
                                   Total H  = 1.110123e+02
@@ -3140,12 +3140,12 @@ Al            5.973e-08
    Al(OH)2+        3.600e-14   3.553e-14   -13.444   -13.449    -0.006     (0)  
    AlOH+2          1.954e-18   1.855e-18   -17.709   -17.732    -0.023    -27.83
    Al+3            8.576e-23   7.641e-23   -22.067   -22.117    -0.050    -42.44
-H(0)          2.228e-13
-   H2              1.114e-13   1.114e-13   -12.953   -12.953     0.000     28.61
+H(0)          2.598e-40
+   H2              1.299e-40   1.299e-40   -39.886   -39.886     0.000     28.61
 K             1.273e-04
    K+              1.273e-04   1.256e-04    -3.895    -3.901    -0.006      8.99
-O(0)          0.000e+00
-   O2              0.000e+00   0.000e+00   -66.474   -66.474     0.000     30.40
+O(0)          5.144e-13
+   O2              2.572e-13   2.572e-13   -12.590   -12.590     0.000     30.40
 Si            3.819e-04
    H4SiO4          2.797e-04   2.797e-04    -3.553    -3.553     0.000     52.08
    H3SiO4-         1.021e-04   1.008e-04    -3.991    -3.996    -0.006     27.95
@@ -3158,12 +3158,12 @@ Si            3.819e-04
   Al(OH)3(a)       -4.75      6.05   10.80  Al(OH)3
   Chalcedony       -0.00     -3.55   -3.55  SiO2
   Gibbsite         -2.00      6.05    8.05  Al(OH)3
-  H2(g)            -9.85    -12.95   -3.10  H2
+  H2(g)           -36.79    -39.89   -3.10  H2
   H2O(g)           -1.50     -0.00    1.50  H2O
   K-feldspar       -0.00      0.87    0.88  KAlSi3O8
   K-mica           -0.00     12.97   12.97  KAl3Si3O10(OH)2
   Kaolinite        -0.72      4.99    5.71  Al2Si2O5(OH)4
-  O2(g)           -63.58    -66.47   -2.89  O2
+  O2(g)            -9.70    -12.59   -2.89  O2
   Quartz            0.43     -3.55   -3.98  SiO2
   SiO2(a)          -0.84     -3.55   -2.71  SiO2
 
@@ -3259,8 +3259,8 @@ H(0)          1.416e-33
    H2              7.078e-34   7.079e-34   -33.150   -33.150     0.000     28.61
 K             1.039e-03
    K+              1.039e-03   1.000e-03    -2.983    -3.000    -0.017      9.01
-O(0)          1.663e-26
-   O2              8.315e-27   8.317e-27   -26.080   -26.080     0.000     30.40
+O(0)          1.731e-26
+   O2              8.655e-27   8.658e-27   -26.063   -26.063     0.000     30.40
 Si            6.661e-06
    H3SiO4-         6.208e-06   5.974e-06    -5.207    -5.224    -0.017     27.98
    H4SiO4          4.050e-07   4.051e-07    -6.393    -6.392     0.000     52.08
@@ -3279,7 +3279,7 @@ Si            6.661e-06
   K-mica           -0.00     12.97   12.97  KAl3Si3O10(OH)2
   K_H               8.00      8.00    0.00  KH
   Kaolinite        -2.39      3.31    5.71  Al2Si2O5(OH)4
-  O2(g)           -23.19    -26.08   -2.89  O2
+  O2(g)           -23.17    -26.06   -2.89  O2
   Quartz           -2.41     -6.39   -3.98  SiO2
   SiO2(a)          -3.68     -6.39   -2.71  SiO2
 
@@ -3334,7 +3334,7 @@ H(0)          1.415e-25
 K             2.666e-03
    K+              2.666e-03   2.558e-03    -2.574    -2.592    -0.018      9.01
 O(0)          0.000e+00
-   O2              0.000e+00   0.000e+00   -42.080   -42.080     0.000     30.40
+   O2              0.000e+00   0.000e+00   -42.063   -42.063     0.000     30.40
 Si            6.390e-06
    H4SiO4          6.380e-06   6.382e-06    -5.195    -5.195     0.000     52.08
    H3SiO4-         9.803e-09   9.410e-09    -8.009    -8.026    -0.018     27.98
@@ -3353,7 +3353,7 @@ Si            6.390e-06
   K-mica            0.00     12.97   12.97  KAl3Si3O10(OH)2
   K_H               4.41      4.41    0.00  KH
   Kaolinite        -0.00      5.71    5.71  Al2Si2O5(OH)4
-  O2(g)           -39.19    -42.08   -2.89  O2
+  O2(g)           -39.17    -42.06   -2.89  O2
   Quartz           -1.21     -5.20   -3.98  SiO2
   SiO2(a)          -2.48     -5.20   -2.71  SiO2
 
@@ -3408,7 +3408,7 @@ H(0)          1.415e-25
 K             2.666e-03
    K+              2.666e-03   2.558e-03    -2.574    -2.592    -0.018      9.01
 O(0)          0.000e+00
-   O2              0.000e+00   0.000e+00   -42.080   -42.080     0.000     30.40
+   O2              0.000e+00   0.000e+00   -42.063   -42.063     0.000     30.40
 Si            6.412e-04
    H4SiO4          6.402e-04   6.404e-04    -3.194    -3.194     0.000     52.08
    H3SiO4-         9.837e-07   9.443e-07    -6.007    -6.025    -0.018     27.98
@@ -3427,7 +3427,7 @@ Si            6.412e-04
   K-mica           -0.00     12.97   12.97  KAl3Si3O10(OH)2
   K_H               4.41      4.41    0.00  KH
   Kaolinite        -0.00      5.71    5.71  Al2Si2O5(OH)4
-  O2(g)           -39.19    -42.08   -2.89  O2
+  O2(g)           -39.17    -42.06   -2.89  O2
   Quartz            0.79     -3.19   -3.98  SiO2
   SiO2(a)          -0.48     -3.19   -2.71  SiO2
 
@@ -3482,7 +3482,7 @@ H(0)          1.416e-25
 K             1.018e-08
    K+              1.018e-08   1.000e-08    -7.992    -8.000    -0.008      8.99
 O(0)          0.000e+00
-   O2              0.000e+00   0.000e+00   -42.085   -42.085     0.000     30.40
+   O2              0.000e+00   0.000e+00   -42.067   -42.067     0.000     30.40
 Si            3.205e-01
    H4SiO4          3.200e-01   3.200e-01    -0.495    -0.495     0.000     52.08
    H3SiO4-         4.803e-04   4.719e-04    -3.318    -3.326    -0.008     27.96
@@ -3501,7 +3501,7 @@ Si            3.205e-01
   K-mica           -5.40      7.57   12.97  KAl3Si3O10(OH)2
   K_H              -1.00     -1.00    0.00  KH
   Kaolinite        -0.00      5.71    5.71  Al2Si2O5(OH)4
-  O2(g)           -39.19    -42.08   -2.89  O2
+  O2(g)           -39.17    -42.07   -2.89  O2
   Quartz            3.49     -0.49   -3.98  SiO2
   SiO2(a)           2.22     -0.49   -2.71  SiO2
 
@@ -3590,8 +3590,8 @@ H(0)          1.415e-33
    H2              7.077e-34   7.079e-34   -33.150   -33.150     0.000     28.61
 K             1.043e-03
    K+              1.043e-03   1.000e-03    -2.982    -3.000    -0.018      9.01
-O(0)          1.663e-26
-   O2              8.314e-27   8.317e-27   -26.080   -26.080     0.000     30.40
+O(0)          1.731e-26
+   O2              8.655e-27   8.658e-27   -26.063   -26.063     0.000     30.40
 Si            6.703e-04
    H3SiO4-         6.249e-04   5.995e-04    -3.204    -3.222    -0.018     27.98
    H4SiO4          4.064e-05   4.066e-05    -4.391    -4.391     0.000     52.08
@@ -3610,7 +3610,7 @@ Si            6.703e-04
   K-mica           -0.00     12.97   12.97  KAl3Si3O10(OH)2
   K_H               8.00      8.00    0.00  KH
   Kaolinite        -2.39      3.31    5.71  Al2Si2O5(OH)4
-  O2(g)           -23.19    -26.08   -2.89  O2
+  O2(g)           -23.17    -26.06   -2.89  O2
   Quartz           -0.41     -4.39   -3.98  SiO2
   SiO2(a)          -1.68     -4.39   -2.71  SiO2
 
@@ -3665,7 +3665,7 @@ H(0)          1.415e-25
 K             2.666e-03
    K+              2.666e-03   2.558e-03    -2.574    -2.592    -0.018      9.01
 O(0)          0.000e+00
-   O2              0.000e+00   0.000e+00   -42.080   -42.080     0.000     30.40
+   O2              0.000e+00   0.000e+00   -42.063   -42.063     0.000     30.40
 Si            6.412e-04
    H4SiO4          6.402e-04   6.404e-04    -3.194    -3.194     0.000     52.08
    H3SiO4-         9.837e-07   9.443e-07    -6.007    -6.025    -0.018     27.98
@@ -3684,7 +3684,7 @@ Si            6.412e-04
   K-mica           -0.00     12.97   12.97  KAl3Si3O10(OH)2
   K_H               4.41      4.41    0.00  KH
   Kaolinite        -0.00      5.71    5.71  Al2Si2O5(OH)4
-  O2(g)           -39.19    -42.08   -2.89  O2
+  O2(g)           -39.17    -42.06   -2.89  O2
   Quartz            0.79     -3.19   -3.98  SiO2
   SiO2(a)          -0.48     -3.19   -2.71  SiO2
 
@@ -3739,7 +3739,7 @@ H(0)          1.415e-25
 K             2.666e-03
    K+              2.666e-03   2.558e-03    -2.574    -2.592    -0.018      9.01
 O(0)          0.000e+00
-   O2              0.000e+00   0.000e+00   -42.080   -42.080     0.000     30.40
+   O2              0.000e+00   0.000e+00   -42.063   -42.063     0.000     30.40
 Si            6.390e-06
    H4SiO4          6.380e-06   6.382e-06    -5.195    -5.195     0.000     52.08
    H3SiO4-         9.803e-09   9.410e-09    -8.009    -8.026    -0.018     27.98
@@ -3758,7 +3758,7 @@ Si            6.390e-06
   K-mica            0.00     12.97   12.97  KAl3Si3O10(OH)2
   K_H               4.41      4.41    0.00  KH
   Kaolinite        -0.00      5.71    5.71  Al2Si2O5(OH)4
-  O2(g)           -39.19    -42.08   -2.89  O2
+  O2(g)           -39.17    -42.06   -2.89  O2
   Quartz           -1.21     -5.20   -3.98  SiO2
   SiO2(a)          -2.48     -5.20   -2.71  SiO2
 
@@ -3813,7 +3813,7 @@ H(0)          1.416e-25
 K             1.000e-08
    K+              1.000e-08   1.000e-08    -8.000    -8.000    -0.000      8.98
 O(0)          0.000e+00
-   O2              0.000e+00   0.000e+00   -42.080   -42.080     0.000     30.40
+   O2              0.000e+00   0.000e+00   -42.063   -42.063     0.000     30.40
 Si            6.392e-06
    H4SiO4          6.383e-06   6.383e-06    -5.195    -5.195     0.000     52.08
    H3SiO4-         9.415e-09   9.411e-09    -8.026    -8.026    -0.000     27.94
@@ -3832,7 +3832,7 @@ Si            6.392e-06
   K-mica           -5.41      7.56   12.97  KAl3Si3O10(OH)2
   K_H              -1.00     -1.00    0.00  KH
   Kaolinite        -0.00      5.71    5.71  Al2Si2O5(OH)4
-  O2(g)           -39.19    -42.08   -2.89  O2
+  O2(g)           -39.17    -42.06   -2.89  O2
   Quartz           -1.21     -5.20   -3.98  SiO2
   SiO2(a)          -2.48     -5.20   -2.71  SiO2
 
diff --git a/ex6A-B.sel b/ex6A-B.sel
index 81e9f18a..22e870d3 100644
--- a/ex6A-B.sel
+++ b/ex6A-B.sel
@@ -1,22 +1,22 @@
          sim	       state	        soln	      dist_x	        time	        step	          pH	          pe	       la_K+	       la_H+	   la_H4SiO4	    Gibbsite	  d_Gibbsite	   Kaolinite	 d_Kaolinite	      K-mica	    d_K-mica	  K-feldspar	d_K-feldspar	 si_Gibbsite	si_Kaolinite	   si_K-mica	si_K-feldspar	
            1	      i_soln	           1	         -99	         -99	         -99	     6.99738	           4	 -1.0000e+03	 -6.9974e+00	 -1.0000e+03	  0.0000e+00	  0.0000e+00	  0.0000e+00	  0.0000e+00	  0.0000e+00	  0.0000e+00	  0.0000e+00	  0.0000e+00	   -999.9990	   -999.9990	   -999.9990	   -999.9990	
-           2	       react	           1	         -99	           0	           1	     7.00369	     10.3679	 -7.5756e+00	 -7.0037e+00	 -7.0990e+00	  1.0000e+01	 -2.6579e-08	  0.0000e+00	  0.0000e+00	  0.0000e+00	  0.0000e+00	  0.0000e+00	  0.0000e+00	     -0.0000	     -3.8080	    -10.6919	    -14.6949	
-           3	       react	           1	         -99	           0	           1	     8.20884	     9.16277	 -5.6626e+00	 -8.2088e+00	 -5.1950e+00	  1.7849e-06	  1.7849e-06	  1.0000e+01	 -2.1784e-06	  0.0000e+00	  0.0000e+00	  0.0000e+00	  0.0000e+00	      0.0000	      0.0000	     -1.8618	     -5.8648	
-           4	       react	           1	         -99	           0	           1	     9.10706	     8.26452	 -4.6991e+00	 -9.1071e+00	 -4.4650e+00	  0.0000e+00	  0.0000e+00	  9.7604e-06	  9.7604e-06	  1.0000e+01	 -2.0101e-05	  0.0000e+00	  0.0000e+00	     -0.7300	      0.0000	      0.0000	     -2.5429	
-           5	       react	           1	         -99	           0	           1	     9.38811	     7.98357	 -3.9009e+00	 -9.3881e+00	 -3.5533e+00	  0.0000e+00	  0.0000e+00	  0.0000e+00	  0.0000e+00	  6.3616e-05	  6.3616e-05	  9.9998e+00	 -1.9091e-04	     -2.0015	     -0.7195	     -0.0000	     -0.0000	
-           6	       react	           1	         -99	           0	           1	     8.35063	     9.02099	 -5.5202e+00	 -8.3506e+00	 -5.1950e+00	  1.0000e+01	 -3.0245e-06	  1.0000e+00	  1.2397e-06	  0.0000e+00	  0.0000e+00	  0.0000e+00	  0.0000e+00	      0.0000	     -0.0000	     -1.5776	     -5.5806	
+           2	       react	           1	         -99	           0	           1	     7.00369	     10.3636	 -7.5756e+00	 -7.0037e+00	 -7.0990e+00	  1.0000e+01	 -2.6579e-08	  0.0000e+00	  0.0000e+00	  0.0000e+00	  0.0000e+00	  0.0000e+00	  0.0000e+00	      0.0000	     -3.8080	    -10.6919	    -14.6949	
+           3	       react	           1	         -99	           0	           1	     8.20884	     9.15841	 -5.6626e+00	 -8.2088e+00	 -5.1950e+00	  1.7849e-06	  1.7849e-06	  1.0000e+01	 -2.1784e-06	  0.0000e+00	  0.0000e+00	  0.0000e+00	  0.0000e+00	      0.0000	      0.0000	     -1.8618	     -5.8648	
+           4	       react	           1	         -99	           0	           1	     9.10706	      8.2602	 -4.6991e+00	 -9.1071e+00	 -4.4650e+00	  0.0000e+00	  0.0000e+00	  9.7604e-06	  9.7604e-06	  1.0000e+01	 -2.0101e-05	  0.0000e+00	  0.0000e+00	     -0.7300	      0.0000	      0.0000	     -2.5429	
+           5	       react	           1	         -99	           0	           1	     9.38811	     7.97856	 -3.9009e+00	 -9.3881e+00	 -3.5533e+00	  0.0000e+00	  0.0000e+00	  0.0000e+00	  0.0000e+00	  6.3616e-05	  6.3616e-05	  9.9998e+00	 -1.9091e-04	     -2.0015	     -0.7195	      0.0000	      0.0000	
+           6	       react	           1	         -99	           0	           1	     8.35063	     9.01662	 -5.5202e+00	 -8.3506e+00	 -5.1950e+00	  1.0000e+01	 -3.0245e-06	  1.0000e+00	  1.2397e-06	  0.0000e+00	  0.0000e+00	  0.0000e+00	  0.0000e+00	      0.0000	     -0.0000	     -1.5776	     -5.5806	
            7	       react	           1	         -99	           0	           1	     9.06827	    -3.25856	 -4.6603e+00	 -9.0683e+00	 -4.2503e+00	  0.0000e+00	  0.0000e+00	  1.0000e+01	 -3.2815e-05	  1.0000e+00	  1.0830e-05	  0.0000e+00	  0.0000e+00	     -0.9448	      0.0000	      0.0000	     -2.1135	
            8	       react	           1	         -99	           0	           1	     7.02917	    -1.25493	 -7.3981e+00	 -7.0292e+00	 -6.9215e+00	  1.1996e-08	  1.1996e-08	  0.0000e+00	  0.0000e+00	  0.0000e+00	  0.0000e+00	  0.0000e+00	  0.0000e+00	      0.0000	     -3.4530	     -9.9565	    -13.9595	
-           8	       react	           1	         -99	           0	           2	     7.10321	     11.4626	 -7.0971e+00	 -7.1032e+00	 -6.6206e+00	  4.7312e-08	  4.7312e-08	  0.0000e+00	  0.0000e+00	  0.0000e+00	  0.0000e+00	  0.0000e+00	  0.0000e+00	      0.0000	     -2.8512	     -8.6787	    -12.6817	
+           8	       react	           1	         -99	           0	           2	     7.10321	      11.467	 -7.0971e+00	 -7.1032e+00	 -6.6206e+00	  4.7312e-08	  4.7312e-08	  0.0000e+00	  0.0000e+00	  0.0000e+00	  0.0000e+00	  0.0000e+00	  0.0000e+00	      0.0000	     -2.8512	     -8.6787	    -12.6817	
            8	       react	           1	         -99	           0	           3	      7.2381	    -1.23219	 -6.7961e+00	 -7.2381e+00	 -6.3199e+00	  1.1631e-07	  1.1631e-07	  0.0000e+00	  0.0000e+00	  0.0000e+00	  0.0000e+00	  0.0000e+00	  0.0000e+00	     -0.0000	     -2.2497	     -7.3406	    -11.3436	
            8	       react	           1	         -99	           0	           4	     7.44792	    -1.59012	 -6.4952e+00	 -7.4479e+00	 -6.0195e+00	  2.5047e-07	  2.5047e-07	  0.0000e+00	  0.0000e+00	  0.0000e+00	  0.0000e+00	  0.0000e+00	  0.0000e+00	      0.0000	     -1.6490	     -5.9288	     -9.9318	
            8	       react	           1	         -99	           0	           5	     7.71092	    -2.00241	 -6.1942e+00	 -7.7109e+00	 -5.7200e+00	  5.1404e-07	  5.1404e-07	  0.0000e+00	  0.0000e+00	  0.0000e+00	  0.0000e+00	  0.0000e+00	  0.0000e+00	      0.0000	     -1.0500	     -4.4663	     -8.4693	
-           8	       react	           1	         -99	           0	           6	     7.89183	     9.81356	 -6.0005e+00	 -7.8918e+00	 -5.5278e+00	  8.0972e-07	  8.0972e-07	  0.0000e+00	  0.0000e+00	  0.0000e+00	  0.0000e+00	  0.0000e+00	  0.0000e+00	      0.0000	     -0.6657	     -3.5152	     -7.5182	
-           8	       react	           1	         -99	           0	           7	     8.17443	     9.60703	 -5.6997e+00	 -8.1744e+00	 -5.2313e+00	  1.6364e-06	  1.6364e-06	  0.0000e+00	  0.0000e+00	  0.0000e+00	  0.0000e+00	  0.0000e+00	  0.0000e+00	      0.0000	     -0.0727	     -2.0422	     -6.0452	
+           8	       react	           1	         -99	           0	           6	     7.89183	      9.8092	 -6.0005e+00	 -7.8918e+00	 -5.5278e+00	  8.0972e-07	  8.0972e-07	  0.0000e+00	  0.0000e+00	  0.0000e+00	  0.0000e+00	  0.0000e+00	  0.0000e+00	      0.0000	     -0.6657	     -3.5152	     -7.5182	
+           8	       react	           1	         -99	           0	           7	     8.17443	     9.60262	 -5.6997e+00	 -8.1744e+00	 -5.2313e+00	  1.6364e-06	  1.6364e-06	  0.0000e+00	  0.0000e+00	  0.0000e+00	  0.0000e+00	  0.0000e+00	  0.0000e+00	     -0.0000	     -0.0727	     -2.0422	     -6.0452	
            8	       react	           1	         -99	           0	           8	     8.48037	     -2.7668	 -5.3990e+00	 -8.4804e+00	 -5.0859e+00	  0.0000e+00	  0.0000e+00	  1.7143e-06	  1.7143e-06	  0.0000e+00	  0.0000e+00	  0.0000e+00	  0.0000e+00	     -0.1091	     -0.0000	     -1.3266	     -5.1114	
-           8	       react	           1	         -99	           0	           9	     8.77515	       8.985	 -5.0983e+00	 -8.7752e+00	 -4.8164e+00	  0.0000e+00	  0.0000e+00	  3.6971e-06	  3.6971e-06	  0.0000e+00	  0.0000e+00	  0.0000e+00	  0.0000e+00	     -0.3786	      0.0000	     -0.7312	     -3.9771	
+           8	       react	           1	         -99	           0	           9	     8.77515	     8.98055	 -5.0983e+00	 -8.7752e+00	 -4.8164e+00	  0.0000e+00	  0.0000e+00	  3.6971e-06	  3.6971e-06	  0.0000e+00	  0.0000e+00	  0.0000e+00	  0.0000e+00	     -0.3786	      0.0000	     -0.7312	     -3.9771	
            8	       react	           1	         -99	           0	          10	     9.03134	    -3.37462	 -4.7979e+00	 -9.0313e+00	 -4.5510e+00	  0.0000e+00	  0.0000e+00	  7.7032e-06	  7.7032e-06	  0.0000e+00	  0.0000e+00	  0.0000e+00	  0.0000e+00	     -0.6440	     -0.0000	     -0.1746	     -2.8896	
-           8	       react	           1	         -99	           0	          11	     9.07064	     8.46955	 -4.6626e+00	 -9.0706e+00	 -4.2614e+00	  0.0000e+00	  0.0000e+00	  6.2948e-07	  6.2948e-07	  1.0136e-05	  1.0136e-05	  0.0000e+00	  0.0000e+00	     -0.9336	      0.0000	      0.0000	     -2.1358	
-           8	       react	           1	         -99	           0	          12	     9.22303	      8.3958	 -4.3726e+00	 -9.2230e+00	 -3.9885e+00	  0.0000e+00	  0.0000e+00	  0.0000e+00	  0.0000e+00	  2.1273e-05	  2.1273e-05	  0.0000e+00	  0.0000e+00	     -1.3540	     -0.2950	     -0.0000	     -1.2950	
+           8	       react	           1	         -99	           0	          11	     9.07064	     8.46515	 -4.6626e+00	 -9.0706e+00	 -4.2614e+00	  0.0000e+00	  0.0000e+00	  6.2948e-07	  6.2948e-07	  1.0136e-05	  1.0136e-05	  0.0000e+00	  0.0000e+00	     -0.9336	      0.0000	     -0.0000	     -2.1358	
+           8	       react	           1	         -99	           0	          12	     9.22303	     8.39138	 -4.3726e+00	 -9.2230e+00	 -3.9885e+00	  0.0000e+00	  0.0000e+00	  0.0000e+00	  0.0000e+00	  2.1273e-05	  2.1273e-05	  0.0000e+00	  0.0000e+00	     -1.3540	     -0.2950	      0.0000	     -1.2950	
            8	       react	           1	         -99	           0	          13	     9.30283	    -3.51486	 -4.1800e+00	 -9.3028e+00	 -3.8123e+00	  0.0000e+00	  0.0000e+00	  0.0000e+00	  0.0000e+00	  3.3294e-05	  3.3294e-05	  0.0000e+00	  0.0000e+00	     -1.6210	     -0.4766	     -0.0000	     -0.7610	
-           8	       react	           1	         -99	           0	          14	     9.38811	     8.43824	 -3.9009e+00	 -9.3881e+00	 -3.5533e+00	  0.0000e+00	  0.0000e+00	  0.0000e+00	  0.0000e+00	  6.3616e-05	  6.3616e-05	  9.0932e-06	  9.0932e-06	     -2.0015	     -0.7195	     -0.0000	     -0.0000	
+           8	       react	           1	         -99	           0	          14	     9.38811	     8.43384	 -3.9009e+00	 -9.3881e+00	 -3.5533e+00	  0.0000e+00	  0.0000e+00	  0.0000e+00	  0.0000e+00	  6.3616e-05	  6.3616e-05	  9.0932e-06	  9.0932e-06	     -2.0015	     -0.7195	     -0.0000	      0.0000	
diff --git a/ex7.out b/ex7.out
index 710cbcc1..5632da70 100644
--- a/ex7.out
+++ b/ex7.out
@@ -102,7 +102,7 @@ Initial solution 1.
 H(0)          1.416e-25
    H2              7.079e-26   7.079e-26   -25.150   -25.150     0.000     28.61
 O(0)          0.000e+00
-   O2              0.000e+00   0.000e+00   -42.080   -42.080     0.000     30.40
+   O2              0.000e+00   0.000e+00   -42.063   -42.063     0.000     30.40
 
 ------------------------------Saturation indices-------------------------------
 
@@ -110,7 +110,7 @@ O(0)          0.000e+00
 
   H2(g)           -22.05    -25.15   -3.10  H2
   H2O(g)           -1.50      0.00    1.50  H2O
-  O2(g)           -39.19    -42.08   -2.89  O2
+  O2(g)           -39.17    -42.06   -2.89  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -184,7 +184,7 @@ Ca            2.453e-03
 H(0)          5.087e-15
    H2              2.544e-15   2.548e-15   -14.595   -14.594     0.001     28.61
 O(0)          0.000e+00
-   O2              0.000e+00   0.000e+00   -63.193   -63.192     0.001     30.40
+   O2              0.000e+00   0.000e+00   -63.176   -63.175     0.001     30.40
 
 ------------------------------Saturation indices-------------------------------
 
@@ -196,7 +196,7 @@ O(0)          0.000e+00
   CO2(g)           -1.50     -2.97   -1.47  CO2	 Pressure   0.0 atm, phi 1.000
   H2(g)           -11.49    -14.59   -3.10  H2
   H2O(g)           -1.50     -0.00    1.50  H2O
-  O2(g)           -60.30    -63.19   -2.89  O2
+  O2(g)           -60.28    -63.18   -2.89  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -346,7 +346,7 @@ N(3)          0.000e+00
 N(5)          0.000e+00
    NO3-            0.000e+00   0.000e+00   -84.708   -84.748    -0.040     29.54
 O(0)          0.000e+00
-   O2              0.000e+00   0.000e+00   -73.647   -73.646     0.001     30.40
+   O2              0.000e+00   0.000e+00   -73.629   -73.629     0.001     30.40
 
 ------------------------------Saturation indices-------------------------------
 
@@ -360,7 +360,7 @@ O(0)          0.000e+00
   H2O(g)           -1.50     -0.00    1.50  H2O
   N2(g)            -3.98     -7.16   -3.18  N2
   NH3(g)           -8.38     -6.61    1.77  NH3
-  O2(g)           -70.75    -73.65   -2.89  O2
+  O2(g)           -70.74    -73.63   -2.89  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -452,7 +452,7 @@ N(3)          0.000e+00
 N(5)          0.000e+00
    NO3-            0.000e+00   0.000e+00   -84.804   -84.845    -0.041     29.54
 O(0)          0.000e+00
-   O2              0.000e+00   0.000e+00   -73.743   -73.742     0.001     30.40
+   O2              0.000e+00   0.000e+00   -73.725   -73.725     0.001     30.40
 
 ------------------------------Saturation indices-------------------------------
 
@@ -466,7 +466,7 @@ O(0)          0.000e+00
   H2O(g)           -1.50     -0.00    1.50  H2O
   N2(g)            -3.73     -6.91   -3.18  N2
   NH3(g)           -8.18     -6.41    1.77  NH3
-  O2(g)           -70.85    -73.74   -2.89  O2
+  O2(g)           -70.83    -73.72   -2.89  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -558,7 +558,7 @@ N(3)          0.000e+00
 N(5)          0.000e+00
    NO3-            0.000e+00   0.000e+00   -84.879   -84.920    -0.041     29.54
 O(0)          0.000e+00
-   O2              0.000e+00   0.000e+00   -73.787   -73.787     0.001     30.40
+   O2              0.000e+00   0.000e+00   -73.770   -73.769     0.001     30.40
 
 ------------------------------Saturation indices-------------------------------
 
@@ -572,7 +572,7 @@ O(0)          0.000e+00
   H2O(g)           -1.50     -0.00    1.50  H2O
   N2(g)            -3.61     -6.78   -3.18  N2
   NH3(g)           -8.09     -6.32    1.77  NH3
-  O2(g)           -70.89    -73.79   -2.89  O2
+  O2(g)           -70.88    -73.77   -2.89  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -678,7 +678,7 @@ N(3)          0.000e+00
 N(5)          0.000e+00
    NO3-            0.000e+00   0.000e+00   -84.824   -84.865    -0.041     29.54
 O(0)          0.000e+00
-   O2              0.000e+00   0.000e+00   -73.761   -73.760     0.001     30.40
+   O2              0.000e+00   0.000e+00   -73.744   -73.743     0.001     30.40
 
 ------------------------------Saturation indices-------------------------------
 
@@ -692,7 +692,7 @@ O(0)          0.000e+00
   H2O(g)           -1.50     -0.00    1.50  H2O	 Pressure   0.0 atm, phi 0.995
   N2(g)            -3.44     -6.62   -3.18  N2	 Pressure   0.0 atm, phi 1.000
   NH3(g)           -8.03     -6.26    1.77  NH3
-  O2(g)           -70.87    -73.76   -2.89  O2
+  O2(g)           -70.85    -73.74   -2.89  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -798,7 +798,7 @@ N(3)          0.000e+00
 N(5)          0.000e+00
    NO3-            0.000e+00   0.000e+00   -84.645   -84.687    -0.042     29.54
 O(0)          0.000e+00
-   O2              0.000e+00   0.000e+00   -73.661   -73.660     0.001     30.40
+   O2              0.000e+00   0.000e+00   -73.643   -73.642     0.001     30.40
 
 ------------------------------Saturation indices-------------------------------
 
@@ -812,7 +812,7 @@ O(0)          0.000e+00
   H2O(g)           -1.50     -0.00    1.50  H2O	 Pressure   0.0 atm, phi 0.995
   N2(g)            -3.02     -6.19   -3.18  N2	 Pressure   0.0 atm, phi 1.000
   NH3(g)           -7.89     -6.12    1.77  NH3
-  O2(g)           -70.77    -73.66   -2.89  O2
+  O2(g)           -70.75    -73.64   -2.89  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -918,7 +918,7 @@ N(3)          0.000e+00
 N(5)          0.000e+00
    NO3-            0.000e+00   0.000e+00   -84.437   -84.480    -0.043     29.55
 O(0)          0.000e+00
-   O2              0.000e+00   0.000e+00   -73.548   -73.547     0.001     30.40
+   O2              0.000e+00   0.000e+00   -73.530   -73.530     0.001     30.40
 
 ------------------------------Saturation indices-------------------------------
 
@@ -932,7 +932,7 @@ O(0)          0.000e+00
   H2O(g)           -1.50     -0.00    1.50  H2O	 Pressure   0.0 atm, phi 0.994
   N2(g)            -2.58     -5.75   -3.18  N2	 Pressure   0.0 atm, phi 1.000
   NH3(g)           -7.75     -5.98    1.77  NH3
-  O2(g)           -70.65    -73.55   -2.89  O2
+  O2(g)           -70.64    -73.53   -2.89  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -1038,7 +1038,7 @@ N(3)          0.000e+00
 N(5)          0.000e+00
    NO3-            0.000e+00   0.000e+00   -84.183   -84.228    -0.045     29.55
 O(0)          0.000e+00
-   O2              0.000e+00   0.000e+00   -73.439   -73.438     0.001     30.40
+   O2              0.000e+00   0.000e+00   -73.421   -73.420     0.001     30.40
 
 ------------------------------Saturation indices-------------------------------
 
@@ -1052,7 +1052,7 @@ O(0)          0.000e+00
   H2O(g)           -1.50     -0.00    1.50  H2O	 Pressure   0.0 atm, phi 0.994
   N2(g)            -2.13     -5.30   -3.18  N2	 Pressure   0.0 atm, phi 1.000
   NH3(g)           -7.61     -5.84    1.77  NH3
-  O2(g)           -70.55    -73.44   -2.89  O2
+  O2(g)           -70.53    -73.42   -2.89  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -1158,7 +1158,7 @@ N(3)          0.000e+00
 N(5)          0.000e+00
    NO3-            0.000e+00   0.000e+00   -83.957   -84.004    -0.047     29.56
 O(0)          0.000e+00
-   O2              0.000e+00   0.000e+00   -73.353   -73.352     0.001     30.40
+   O2              0.000e+00   0.000e+00   -73.336   -73.335     0.001     30.40
 
 ------------------------------Saturation indices-------------------------------
 
@@ -1172,7 +1172,7 @@ O(0)          0.000e+00
   H2O(g)           -1.50     -0.00    1.50  H2O	 Pressure   0.0 atm, phi 0.993
   N2(g)            -1.77     -4.95   -3.18  N2	 Pressure   0.0 atm, phi 1.000
   NH3(g)           -7.50     -5.73    1.77  NH3
-  O2(g)           -70.46    -73.35   -2.89  O2
+  O2(g)           -70.44    -73.33   -2.89  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -1278,7 +1278,7 @@ N(3)          0.000e+00
 N(5)          0.000e+00
    NO3-            0.000e+00   0.000e+00   -83.832   -83.880    -0.048     29.56
 O(0)          0.000e+00
-   O2              0.000e+00   0.000e+00   -73.301   -73.300     0.001     30.40
+   O2              0.000e+00   0.000e+00   -73.284   -73.283     0.001     30.40
 
 ------------------------------Saturation indices-------------------------------
 
@@ -1292,7 +1292,7 @@ O(0)          0.000e+00
   H2O(g)           -1.50     -0.00    1.50  H2O	 Pressure   0.0 atm, phi 0.993
   N2(g)            -1.60     -4.77   -3.18  N2	 Pressure   0.0 atm, phi 1.001
   NH3(g)           -7.45     -5.68    1.77  NH3
-  O2(g)           -70.41    -73.30   -2.89  O2
+  O2(g)           -70.39    -73.28   -2.89  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -1398,7 +1398,7 @@ N(3)          0.000e+00
 N(5)          0.000e+00
    NO3-            0.000e+00   0.000e+00   -83.770   -83.818    -0.049     29.56
 O(0)          0.000e+00
-   O2              0.000e+00   0.000e+00   -73.272   -73.271     0.001     30.40
+   O2              0.000e+00   0.000e+00   -73.255   -73.254     0.001     30.40
 
 ------------------------------Saturation indices-------------------------------
 
@@ -1412,7 +1412,7 @@ O(0)          0.000e+00
   H2O(g)           -1.50     -0.00    1.50  H2O	 Pressure   0.0 atm, phi 0.993
   N2(g)            -1.51     -4.69   -3.18  N2	 Pressure   0.0 atm, phi 1.001
   NH3(g)           -7.43     -5.66    1.77  NH3
-  O2(g)           -70.38    -73.27   -2.89  O2
+  O2(g)           -70.36    -73.25   -2.89  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -1518,7 +1518,7 @@ N(3)          0.000e+00
 N(5)          0.000e+00
    NO3-            0.000e+00   0.000e+00   -83.741   -83.790    -0.049     29.56
 O(0)          0.000e+00
-   O2              0.000e+00   0.000e+00   -73.258   -73.256     0.001     30.40
+   O2              0.000e+00   0.000e+00   -73.240   -73.239     0.001     30.40
 
 ------------------------------Saturation indices-------------------------------
 
@@ -1532,7 +1532,7 @@ O(0)          0.000e+00
   H2O(g)           -1.50     -0.00    1.50  H2O	 Pressure   0.0 atm, phi 0.993
   N2(g)            -1.48     -4.65   -3.18  N2	 Pressure   0.0 atm, phi 1.001
   NH3(g)           -7.42     -5.65    1.77  NH3
-  O2(g)           -70.36    -73.26   -2.89  O2
+  O2(g)           -70.35    -73.24   -2.89  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -1638,7 +1638,7 @@ N(3)          0.000e+00
 N(5)          0.000e+00
    NO3-            0.000e+00   0.000e+00   -83.727   -83.776    -0.049     29.56
 O(0)          0.000e+00
-   O2              0.000e+00   0.000e+00   -73.250   -73.249     0.001     30.40
+   O2              0.000e+00   0.000e+00   -73.233   -73.232     0.001     30.40
 
 ------------------------------Saturation indices-------------------------------
 
@@ -1652,7 +1652,7 @@ O(0)          0.000e+00
   H2O(g)           -1.50     -0.00    1.50  H2O	 Pressure   0.0 atm, phi 0.993
   N2(g)            -1.46     -4.63   -3.18  N2	 Pressure   0.0 atm, phi 1.001
   NH3(g)           -7.42     -5.65    1.77  NH3
-  O2(g)           -70.36    -73.25   -2.89  O2
+  O2(g)           -70.34    -73.23   -2.89  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -1824,7 +1824,7 @@ N(3)          0.000e+00
 N(5)          0.000e+00
    NO3-            0.000e+00   0.000e+00   -83.172   -83.212    -0.040     29.54
 O(0)          0.000e+00
-   O2              0.000e+00   0.000e+00   -72.337   -72.336     0.001     30.40
+   O2              0.000e+00   0.000e+00   -72.320   -72.319     0.001     30.40
 
 ------------------------------Saturation indices-------------------------------
 
@@ -1838,7 +1838,7 @@ O(0)          0.000e+00
   H2O(g)           -1.50     -0.00    1.50  H2O	 Pressure   0.0 atm, phi 0.999
   N2(g)            -4.45     -7.63   -3.18  N2	 Pressure   0.0 atm, phi 1.000
   NH3(g)           -9.60     -7.83    1.77  NH3
-  O2(g)           -69.44    -72.34   -2.89  O2
+  O2(g)           -69.43    -72.32   -2.89  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -1944,7 +1944,7 @@ N(3)          0.000e+00
 N(5)          0.000e+00
    NO3-            0.000e+00   0.000e+00   -83.211   -83.251    -0.040     29.54
 O(0)          0.000e+00
-   O2              0.000e+00   0.000e+00   -72.484   -72.484     0.001     30.40
+   O2              0.000e+00   0.000e+00   -72.467   -72.466     0.001     30.40
 
 ------------------------------Saturation indices-------------------------------
 
@@ -1958,7 +1958,7 @@ O(0)          0.000e+00
   H2O(g)           -1.50     -0.00    1.50  H2O	 Pressure   0.0 atm, phi 0.999
   N2(g)            -4.15     -7.33   -3.18  N2	 Pressure   0.0 atm, phi 1.000
   NH3(g)           -9.34     -7.57    1.77  NH3
-  O2(g)           -69.59    -72.48   -2.89  O2
+  O2(g)           -69.57    -72.47   -2.89  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -2064,7 +2064,7 @@ N(3)          0.000e+00
 N(5)          0.000e+00
    NO3-            0.000e+00   0.000e+00   -83.235   -83.275    -0.040     29.54
 O(0)          0.000e+00
-   O2              0.000e+00   0.000e+00   -72.569   -72.569     0.001     30.40
+   O2              0.000e+00   0.000e+00   -72.552   -72.551     0.001     30.40
 
 ------------------------------Saturation indices-------------------------------
 
@@ -2078,7 +2078,7 @@ O(0)          0.000e+00
   H2O(g)           -1.50     -0.00    1.50  H2O	 Pressure   0.0 atm, phi 0.999
   N2(g)            -3.97     -7.15   -3.18  N2	 Pressure   0.0 atm, phi 1.000
   NH3(g)           -9.19     -7.42    1.77  NH3
-  O2(g)           -69.68    -72.57   -2.89  O2
+  O2(g)           -69.66    -72.55   -2.89  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -2184,7 +2184,7 @@ N(3)          0.000e+00
 N(5)          0.000e+00
    NO3-            0.000e+00   0.000e+00   -83.252   -83.292    -0.040     29.54
 O(0)          0.000e+00
-   O2              0.000e+00   0.000e+00   -72.629   -72.628     0.001     30.40
+   O2              0.000e+00   0.000e+00   -72.611   -72.610     0.001     30.40
 
 ------------------------------Saturation indices-------------------------------
 
@@ -2198,7 +2198,7 @@ O(0)          0.000e+00
   H2O(g)           -1.50     -0.00    1.50  H2O	 Pressure   0.0 atm, phi 0.999
   N2(g)            -3.85     -7.02   -3.18  N2	 Pressure   0.0 atm, phi 1.000
   NH3(g)           -9.08     -7.31    1.77  NH3
-  O2(g)           -69.74    -72.63   -2.89  O2
+  O2(g)           -69.72    -72.61   -2.89  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -2304,7 +2304,7 @@ N(3)          0.000e+00
 N(5)          0.000e+00
    NO3-            0.000e+00   0.000e+00   -83.297   -83.338    -0.040     29.54
 O(0)          0.000e+00
-   O2              0.000e+00   0.000e+00   -72.767   -72.766     0.001     30.40
+   O2              0.000e+00   0.000e+00   -72.750   -72.749     0.001     30.40
 
 ------------------------------Saturation indices-------------------------------
 
@@ -2318,7 +2318,7 @@ O(0)          0.000e+00
   H2O(g)           -1.50     -0.00    1.50  H2O	 Pressure   0.0 atm, phi 0.999
   N2(g)            -3.55     -6.72   -3.18  N2	 Pressure   0.0 atm, phi 1.000
   NH3(g)           -8.82     -7.05    1.77  NH3
-  O2(g)           -69.87    -72.77   -2.89  O2
+  O2(g)           -69.86    -72.75   -2.89  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -2424,7 +2424,7 @@ N(3)          0.000e+00
 N(5)          0.000e+00
    NO3-            0.000e+00   0.000e+00   -83.350   -83.390    -0.040     29.54
 O(0)          0.000e+00
-   O2              0.000e+00   0.000e+00   -72.895   -72.894     0.001     30.40
+   O2              0.000e+00   0.000e+00   -72.878   -72.877     0.001     30.40
 
 ------------------------------Saturation indices-------------------------------
 
@@ -2438,7 +2438,7 @@ O(0)          0.000e+00
   H2O(g)           -1.50     -0.00    1.50  H2O	 Pressure   0.0 atm, phi 0.999
   N2(g)            -3.24     -6.42   -3.18  N2	 Pressure   0.0 atm, phi 1.000
   NH3(g)           -8.58     -6.81    1.77  NH3
-  O2(g)           -70.00    -72.89   -2.89  O2
+  O2(g)           -69.98    -72.88   -2.89  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -2544,7 +2544,7 @@ N(3)          0.000e+00
 N(5)          0.000e+00
    NO3-            0.000e+00   0.000e+00   -83.413   -83.453    -0.040     29.54
 O(0)          0.000e+00
-   O2              0.000e+00   0.000e+00   -73.007   -73.006     0.001     30.40
+   O2              0.000e+00   0.000e+00   -72.989   -72.989     0.001     30.40
 
 ------------------------------Saturation indices-------------------------------
 
@@ -2558,7 +2558,7 @@ O(0)          0.000e+00
   H2O(g)           -1.50     -0.00    1.50  H2O	 Pressure   0.0 atm, phi 0.999
   N2(g)            -2.94     -6.12   -3.18  N2	 Pressure   0.0 atm, phi 1.000
   NH3(g)           -8.34     -6.57    1.77  NH3
-  O2(g)           -70.11    -73.01   -2.89  O2
+  O2(g)           -70.10    -72.99   -2.89  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -2664,7 +2664,7 @@ N(3)          0.000e+00
 N(5)          0.000e+00
    NO3-            0.000e+00   0.000e+00   -83.489   -83.529    -0.041     29.54
 O(0)          0.000e+00
-   O2              0.000e+00   0.000e+00   -73.096   -73.095     0.001     30.40
+   O2              0.000e+00   0.000e+00   -73.079   -73.078     0.001     30.40
 
 ------------------------------Saturation indices-------------------------------
 
@@ -2678,7 +2678,7 @@ O(0)          0.000e+00
   H2O(g)           -1.50     -0.00    1.50  H2O	 Pressure   0.0 atm, phi 0.999
   N2(g)            -2.64     -5.82   -3.18  N2	 Pressure   0.0 atm, phi 1.000
   NH3(g)           -8.13     -6.36    1.77  NH3
-  O2(g)           -70.20    -73.10   -2.89  O2
+  O2(g)           -70.19    -73.08   -2.89  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -2784,7 +2784,7 @@ N(3)          0.000e+00
 N(5)          0.000e+00
    NO3-            0.000e+00   0.000e+00   -83.571   -83.612    -0.041     29.54
 O(0)          0.000e+00
-   O2              0.000e+00   0.000e+00   -73.158   -73.157     0.001     30.40
+   O2              0.000e+00   0.000e+00   -73.140   -73.140     0.001     30.40
 
 ------------------------------Saturation indices-------------------------------
 
@@ -2798,7 +2798,7 @@ O(0)          0.000e+00
   H2O(g)           -1.50     -0.00    1.50  H2O	 Pressure   0.0 atm, phi 0.998
   N2(g)            -2.36     -5.53   -3.18  N2	 Pressure   0.0 atm, phi 1.000
   NH3(g)           -7.94     -6.17    1.77  NH3
-  O2(g)           -70.26    -73.16   -2.89  O2
+  O2(g)           -70.25    -73.14   -2.89  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -2904,7 +2904,7 @@ N(3)          0.000e+00
 N(5)          0.000e+00
    NO3-            0.000e+00   0.000e+00   -83.653   -83.695    -0.042     29.55
 O(0)          0.000e+00
-   O2              0.000e+00   0.000e+00   -73.199   -73.198     0.001     30.40
+   O2              0.000e+00   0.000e+00   -73.182   -73.181     0.001     30.40
 
 ------------------------------Saturation indices-------------------------------
 
@@ -2918,7 +2918,7 @@ O(0)          0.000e+00
   H2O(g)           -1.50     -0.00    1.50  H2O	 Pressure   0.0 atm, phi 0.997
   N2(g)            -2.06     -5.23   -3.18  N2	 Pressure   0.0 atm, phi 1.000
   NH3(g)           -7.76     -5.99    1.77  NH3
-  O2(g)           -70.31    -73.20   -2.89  O2
+  O2(g)           -70.29    -73.18   -2.89  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -3024,7 +3024,7 @@ N(3)          0.000e+00
 N(5)          0.000e+00
    NO3-            0.000e+00   0.000e+00   -83.711   -83.756    -0.045     29.55
 O(0)          0.000e+00
-   O2              0.000e+00   0.000e+00   -73.223   -73.222     0.001     30.40
+   O2              0.000e+00   0.000e+00   -73.206   -73.205     0.001     30.40
 
 ------------------------------Saturation indices-------------------------------
 
@@ -3038,7 +3038,7 @@ O(0)          0.000e+00
   H2O(g)           -1.50     -0.00    1.50  H2O	 Pressure   0.0 atm, phi 0.996
   N2(g)            -1.76     -4.94   -3.18  N2	 Pressure   0.0 atm, phi 1.000
   NH3(g)           -7.59     -5.82    1.77  NH3
-  O2(g)           -70.33    -73.22   -2.89  O2
+  O2(g)           -70.31    -73.20   -2.89  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
@@ -3144,7 +3144,7 @@ N(3)          0.000e+00
 N(5)          0.000e+00
    NO3-            0.000e+00   0.000e+00   -83.732   -83.781    -0.049     29.56
 O(0)          0.000e+00
-   O2              0.000e+00   0.000e+00   -73.237   -73.236     0.001     30.40
+   O2              0.000e+00   0.000e+00   -73.220   -73.218     0.001     30.40
 
 ------------------------------Saturation indices-------------------------------
 
@@ -3158,7 +3158,7 @@ O(0)          0.000e+00
   H2O(g)           -1.50     -0.00    1.50  H2O	 Pressure   0.0 atm, phi 0.992
   N2(g)            -1.46     -4.64   -3.18  N2	 Pressure   0.0 atm, phi 1.001
   NH3(g)           -7.43     -5.66    1.77  NH3
-  O2(g)           -70.34    -73.24   -2.89  O2
+  O2(g)           -70.33    -73.22   -2.89  O2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.
diff --git a/ex8.out b/ex8.out
index 8cdf27c8..e8a5f7fd 100644
--- a/ex8.out
+++ b/ex8.out
@@ -120,8 +120,8 @@ N(5)          1.000e-01
    NO3-            1.000e-01   7.534e-02    -1.000    -1.123    -0.123     29.77
 Na            1.000e-01
    Na+             1.000e-01   7.851e-02    -1.000    -1.105    -0.105     -1.09
-O(0)          1.615e-38
-   O2              8.073e-39   8.261e-39   -38.093   -38.083     0.010     30.40
+O(0)          1.681e-38
+   O2              8.404e-39   8.600e-39   -38.076   -38.066     0.010     30.40
 Zn            1.000e-07
    Zn+2            9.102e-08   3.424e-08    -7.041    -7.465    -0.425    -24.68
    ZnOH+           4.790e-09   3.742e-09    -8.320    -8.427    -0.107     (0)  
@@ -135,7 +135,7 @@ Zn            1.000e-07
 
   H2(g)           -24.05    -27.15   -3.10  H2
   H2O(g)           -1.50     -0.00    1.50  H2O
-  O2(g)           -35.19    -38.08   -2.89  O2
+  O2(g)           -35.17    -38.07   -2.89  O2
   Zn(OH)2(e)       -2.97      8.53   11.50  Zn(OH)2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
@@ -214,8 +214,8 @@ N(5)          1.000e-01
    NO3-            1.000e-01   7.533e-02    -1.000    -1.123    -0.123     29.77
 Na            9.981e-02
    Na+             9.981e-02   7.836e-02    -1.001    -1.106    -0.105     -1.09
-O(0)          1.615e-38
-   O2              8.073e-39   8.261e-39   -38.093   -38.083     0.010     30.40
+O(0)          1.681e-38
+   O2              8.404e-39   8.600e-39   -38.076   -38.066     0.010     30.40
 Zn            1.000e-04
    Zn+2            9.103e-05   3.423e-05    -4.041    -4.466    -0.425    -24.68
    ZnOH+           4.789e-06   3.741e-06    -5.320    -5.427    -0.107     (0)  
@@ -229,7 +229,7 @@ Zn            1.000e-04
 
   H2(g)           -24.05    -27.15   -3.10  H2
   H2O(g)           -1.50     -0.00    1.50  H2O
-  O2(g)           -35.19    -38.08   -2.89  O2
+  O2(g)           -35.17    -38.07   -2.89  O2
   Zn(OH)2(e)        0.03     11.53   11.50  Zn(OH)2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
@@ -297,7 +297,7 @@ Using pure phase assemblage 1.
 Phase               SI  log IAP  log K(T, P)   Initial       Final       Delta
 
 Fix_H+           -5.00    -5.00      0.00
-	 NaOH               is reactant       1.000e+01   1.000e+01   1.272e-04
+	 NaOH               is reactant       1.000e+01   1.000e+01   1.273e-04
 
 ------------------------------Surface composition------------------------------
 
@@ -344,7 +344,7 @@ Hfo_w
 ----------------------------Description of solution----------------------------
 
                                        pH  =   5.000      Charge balance
-                                       pe  =  15.095      Adjusted to redox equilibrium
+                                       pe  =  15.093      Adjusted to redox equilibrium
       Specific Conductance (µS/cm,  25°C)  = 9915
                           Density (g/cm³)  =   1.00265
                                Volume (L)  =   1.00583
@@ -356,7 +356,7 @@ Hfo_w
                          Temperature (°C)  =  25.00
                   Electrical balance (eq)  =  -1.123e-04
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.06
-                               Iterations  =  16
+                               Iterations  =  17
                                   Total H  = 1.110122e+02
                                   Total O  = 5.580609e+01
 
@@ -369,20 +369,20 @@ Hfo_w
    OH-             1.324e-09   1.009e-09    -8.878    -8.996    -0.118     -3.73
    H2O             5.551e+01   9.966e-01     1.744    -0.001     0.000     18.07
 H(0)          0.000e+00
-   H2              0.000e+00   0.000e+00   -43.349   -43.339     0.010     28.61
+   H2              0.000e+00   0.000e+00   -43.347   -43.337     0.010     28.61
 N(-3)         0.000e+00
-   NH4+            0.000e+00   0.000e+00   -52.670   -52.798    -0.128     18.15
-   NH3             0.000e+00   0.000e+00   -57.052   -57.042     0.010     24.42
-N(0)          1.543e-06
-   N2              7.715e-07   7.895e-07    -6.113    -6.103     0.010     29.29
-N(3)          2.412e-13
-   NO2-            2.412e-13   1.817e-13   -12.618   -12.741    -0.123     25.24
+   NH4+            0.000e+00   0.000e+00   -52.660   -52.788    -0.128     18.15
+   NH3             0.000e+00   0.000e+00   -57.042   -57.032     0.010     24.42
+N(0)          1.588e-06
+   N2              7.940e-07   8.125e-07    -6.100    -6.090     0.010     29.29
+N(3)          2.426e-13
+   NO2-            2.426e-13   1.828e-13   -12.615   -12.738    -0.123     25.24
 N(5)          1.000e-01
    NO3-            1.000e-01   7.535e-02    -1.000    -1.123    -0.123     29.77
 Na            9.987e-02
    Na+             9.987e-02   7.841e-02    -1.001    -1.106    -0.105     -1.09
-O(0)          3.858e-06
-   O2              1.929e-06   1.974e-06    -5.715    -5.705     0.010     30.40
+O(0)          3.970e-06
+   O2              1.985e-06   2.031e-06    -5.702    -5.692     0.010     30.40
 Zn            9.967e-08
    Zn+2            9.967e-08   3.750e-08    -7.001    -7.426    -0.425    -24.68
    ZnOH+           5.245e-12   4.098e-12   -11.280   -11.387    -0.107     (0)  
@@ -397,9 +397,9 @@ Zn            9.967e-08
   Fix_H+           -5.00     -5.00    0.00  H+
   H2(g)           -40.24    -43.34   -3.10  H2
   H2O(g)           -1.50     -0.00    1.50  H2O
-  N2(g)            -2.93     -6.10   -3.18  N2
-  NH3(g)          -58.84    -57.04    1.80  NH3
-  O2(g)            -2.81     -5.70   -2.89  O2
+  N2(g)            -2.91     -6.09   -3.18  N2
+  NH3(g)          -58.83    -57.03    1.80  NH3
+  O2(g)            -2.80     -5.69   -2.89  O2
   Zn(OH)2(e)       -8.93      2.57   11.50  Zn(OH)2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
@@ -434,7 +434,7 @@ Using pure phase assemblage 1.
 Phase               SI  log IAP  log K(T, P)   Initial       Final       Delta
 
 Fix_H+           -5.25    -5.25      0.00
-	 NaOH               is reactant       1.000e+01   1.000e+01   1.059e-04
+	 NaOH               is reactant       1.000e+01   1.000e+01   1.060e-04
 
 ------------------------------Surface composition------------------------------
 
@@ -481,7 +481,7 @@ Hfo_w
 ----------------------------Description of solution----------------------------
 
                                        pH  =   5.250      Charge balance
-                                       pe  =  14.809      Adjusted to redox equilibrium
+                                       pe  =  14.808      Adjusted to redox equilibrium
       Specific Conductance (µS/cm,  25°C)  = 9914
                           Density (g/cm³)  =   1.00265
                                Volume (L)  =   1.00583
@@ -506,20 +506,20 @@ Hfo_w
    OH-             2.355e-09   1.794e-09    -8.628    -8.746    -0.118     -3.73
    H2O             5.551e+01   9.966e-01     1.744    -0.001     0.000     18.07
 H(0)          0.000e+00
-   H2              0.000e+00   0.000e+00   -43.278   -43.268     0.010     28.61
+   H2              0.000e+00   0.000e+00   -43.275   -43.265     0.010     28.61
 N(-3)         0.000e+00
-   NH4+            0.000e+00   0.000e+00   -52.884   -53.012    -0.128     18.15
-   NH3             0.000e+00   0.000e+00   -57.017   -57.007     0.010     24.42
-N(0)          1.111e-06
-   N2              5.553e-07   5.682e-07    -6.255    -6.246     0.010     29.29
-N(3)          2.843e-13
-   NO2-            2.843e-13   2.142e-13   -12.546   -12.669    -0.123     25.24
+   NH4+            0.000e+00   0.000e+00   -52.874   -53.002    -0.128     18.15
+   NH3             0.000e+00   0.000e+00   -57.007   -56.997     0.010     24.42
+N(0)          1.143e-06
+   N2              5.714e-07   5.847e-07    -6.243    -6.233     0.010     29.29
+N(3)          2.859e-13
+   NO2-            2.859e-13   2.154e-13   -12.544   -12.667    -0.123     25.24
 N(5)          1.000e-01
    NO3-            1.000e-01   7.535e-02    -1.000    -1.123    -0.123     29.77
 Na            9.990e-02
    Na+             9.990e-02   7.843e-02    -1.000    -1.106    -0.105     -1.09
-O(0)          2.776e-06
-   O2              1.388e-06   1.420e-06    -5.858    -5.848     0.010     30.40
+O(0)          2.857e-06
+   O2              1.429e-06   1.462e-06    -5.845    -5.835     0.010     30.40
 Zn            9.910e-08
    Zn+2            9.909e-08   3.728e-08    -7.004    -7.428    -0.425    -24.68
    ZnOH+           9.274e-12   7.245e-12   -11.033   -11.140    -0.107     (0)  
@@ -532,11 +532,11 @@ Zn            9.910e-08
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
   Fix_H+           -5.25     -5.25    0.00  H+
-  H2(g)           -40.17    -43.27   -3.10  H2
+  H2(g)           -40.16    -43.27   -3.10  H2
   H2O(g)           -1.50     -0.00    1.50  H2O
-  N2(g)            -3.07     -6.25   -3.18  N2
-  NH3(g)          -58.80    -57.01    1.80  NH3
-  O2(g)            -2.96     -5.85   -2.89  O2
+  N2(g)            -3.06     -6.23   -3.18  N2
+  NH3(g)          -58.79    -57.00    1.80  NH3
+  O2(g)            -2.94     -5.84   -2.89  O2
   Zn(OH)2(e)       -8.43      3.07   11.50  Zn(OH)2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
@@ -571,7 +571,7 @@ Using pure phase assemblage 1.
 Phase               SI  log IAP  log K(T, P)   Initial       Final       Delta
 
 Fix_H+           -5.50    -5.50      0.00
-	 NaOH               is reactant       1.000e+01   1.000e+01   8.808e-05
+	 NaOH               is reactant       1.000e+01   1.000e+01   8.811e-05
 
 ------------------------------Surface composition------------------------------
 
@@ -618,7 +618,7 @@ Hfo_w
 ----------------------------Description of solution----------------------------
 
                                        pH  =   5.500      Charge balance
-                                       pe  =  14.523      Adjusted to redox equilibrium
+                                       pe  =  14.522      Adjusted to redox equilibrium
       Specific Conductance (µS/cm,  25°C)  = 9913
                           Density (g/cm³)  =   1.00265
                                Volume (L)  =   1.00583
@@ -630,7 +630,7 @@ Hfo_w
                          Temperature (°C)  =  25.00
                   Electrical balance (eq)  =  -8.214e-05
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.04
-                               Iterations  =  16
+                               Iterations  =  15
                                   Total H  = 1.110123e+02
                                   Total O  = 5.580613e+01
 
@@ -643,20 +643,20 @@ Hfo_w
    OH-             4.188e-09   3.190e-09    -8.378    -8.496    -0.118     -3.73
    H2O             5.551e+01   9.966e-01     1.744    -0.001     0.000     18.07
 H(0)          0.000e+00
-   H2              0.000e+00   0.000e+00   -43.206   -43.196     0.010     28.61
+   H2              0.000e+00   0.000e+00   -43.204   -43.194     0.010     28.61
 N(-3)         0.000e+00
-   NH4+            0.000e+00   0.000e+00   -53.099   -53.227    -0.128     18.15
-   NH3             0.000e+00   0.000e+00   -56.981   -56.971     0.010     24.42
-N(0)          7.992e-07
-   N2              3.996e-07   4.089e-07    -6.398    -6.388     0.010     29.29
-N(3)          3.351e-13
-   NO2-            3.351e-13   2.525e-13   -12.475   -12.598    -0.123     25.24
+   NH4+            0.000e+00   0.000e+00   -53.089   -53.217    -0.128     18.15
+   NH3             0.000e+00   0.000e+00   -56.971   -56.961     0.010     24.42
+N(0)          8.225e-07
+   N2              4.112e-07   4.208e-07    -6.386    -6.376     0.010     29.29
+N(3)          3.371e-13
+   NO2-            3.371e-13   2.540e-13   -12.472   -12.595    -0.123     25.24
 N(5)          1.000e-01
    NO3-            1.000e-01   7.534e-02    -1.000    -1.123    -0.123     29.77
 Na            9.991e-02
    Na+             9.991e-02   7.844e-02    -1.000    -1.105    -0.105     -1.09
-O(0)          1.998e-06
-   O2              9.990e-07   1.022e-06    -6.000    -5.990     0.010     30.40
+O(0)          2.056e-06
+   O2              1.028e-06   1.052e-06    -5.988    -5.978     0.010     30.40
 Zn            9.759e-08
    Zn+2            9.757e-08   3.671e-08    -7.011    -7.435    -0.425    -24.68
    ZnOH+           1.624e-11   1.269e-11   -10.789   -10.897    -0.107     (0)  
@@ -669,11 +669,11 @@ Zn            9.759e-08
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
   Fix_H+           -5.50     -5.50    0.00  H+
-  H2(g)           -40.10    -43.20   -3.10  H2
+  H2(g)           -40.09    -43.19   -3.10  H2
   H2O(g)           -1.50     -0.00    1.50  H2O
-  N2(g)            -3.21     -6.39   -3.18  N2
-  NH3(g)          -58.77    -56.97    1.80  NH3
-  O2(g)            -3.10     -5.99   -2.89  O2
+  N2(g)            -3.20     -6.38   -3.18  N2
+  NH3(g)          -58.76    -56.96    1.80  NH3
+  O2(g)            -3.09     -5.98   -2.89  O2
   Zn(OH)2(e)       -7.94      3.56   11.50  Zn(OH)2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
@@ -708,7 +708,7 @@ Using pure phase assemblage 1.
 Phase               SI  log IAP  log K(T, P)   Initial       Final       Delta
 
 Fix_H+           -5.75    -5.75      0.00
-	 NaOH               is reactant       1.000e+01   1.000e+01   7.292e-05
+	 NaOH               is reactant       1.000e+01   1.000e+01   7.293e-05
 
 ------------------------------Surface composition------------------------------
 
@@ -755,7 +755,7 @@ Hfo_w
 ----------------------------Description of solution----------------------------
 
                                        pH  =   5.750      Charge balance
-                                       pe  =  14.237      Adjusted to redox equilibrium
+                                       pe  =  14.236      Adjusted to redox equilibrium
       Specific Conductance (µS/cm,  25°C)  = 9914
                           Density (g/cm³)  =   1.00265
                                Volume (L)  =   1.00583
@@ -767,7 +767,7 @@ Hfo_w
                          Temperature (°C)  =  25.00
                   Electrical balance (eq)  =  -6.888e-05
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.03
-                               Iterations  =  15
+                               Iterations  =  16
                                   Total H  = 1.110123e+02
                                   Total O  = 5.580615e+01
 
@@ -780,20 +780,20 @@ Hfo_w
    OH-             7.448e-09   5.672e-09    -8.128    -8.246    -0.118     -3.73
    H2O             5.551e+01   9.966e-01     1.744    -0.001     0.000     18.07
 H(0)          0.000e+00
-   H2              0.000e+00   0.000e+00   -43.135   -43.125     0.010     28.61
+   H2              0.000e+00   0.000e+00   -43.132   -43.122     0.010     28.61
 N(-3)         0.000e+00
-   NH4+            0.000e+00   0.000e+00   -53.313   -53.441    -0.128     18.15
-   NH3             0.000e+00   0.000e+00   -56.945   -56.935     0.010     24.42
-N(0)          5.752e-07
-   N2              2.876e-07   2.943e-07    -6.541    -6.531     0.010     29.29
-N(3)          3.950e-13
-   NO2-            3.950e-13   2.976e-13   -12.403   -12.526    -0.123     25.24
+   NH4+            0.000e+00   0.000e+00   -53.303   -53.431    -0.128     18.15
+   NH3             0.000e+00   0.000e+00   -56.935   -56.925     0.010     24.42
+N(0)          5.919e-07
+   N2              2.960e-07   3.029e-07    -6.529    -6.519     0.010     29.29
+N(3)          3.973e-13
+   NO2-            3.973e-13   2.994e-13   -12.401   -12.524    -0.123     25.24
 N(5)          1.000e-01
    NO3-            1.000e-01   7.534e-02    -1.000    -1.123    -0.123     29.77
 Na            9.993e-02
    Na+             9.993e-02   7.846e-02    -1.000    -1.105    -0.105     -1.09
-O(0)          1.438e-06
-   O2              7.190e-07   7.357e-07    -6.143    -6.133     0.010     30.40
+O(0)          1.480e-06
+   O2              7.399e-07   7.571e-07    -6.131    -6.121     0.010     30.40
 Zn            9.369e-08
    Zn+2            9.367e-08   3.524e-08    -7.028    -7.453    -0.425    -24.68
    ZnOH+           2.772e-11   2.165e-11   -10.557   -10.664    -0.107     (0)  
@@ -808,9 +808,9 @@ Zn            9.369e-08
   Fix_H+           -5.75     -5.75    0.00  H+
   H2(g)           -40.02    -43.12   -3.10  H2
   H2O(g)           -1.50     -0.00    1.50  H2O
-  N2(g)            -3.36     -6.53   -3.18  N2
-  NH3(g)          -58.73    -56.94    1.80  NH3
-  O2(g)            -3.24     -6.13   -2.89  O2
+  N2(g)            -3.34     -6.52   -3.18  N2
+  NH3(g)          -58.72    -56.93    1.80  NH3
+  O2(g)            -3.23     -6.12   -2.89  O2
   Zn(OH)2(e)       -7.46      4.04   11.50  Zn(OH)2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
@@ -845,7 +845,7 @@ Using pure phase assemblage 1.
 Phase               SI  log IAP  log K(T, P)   Initial       Final       Delta
 
 Fix_H+           -6.00    -6.00      0.00
-	 NaOH               is reactant       1.000e+01   1.000e+01   5.991e-05
+	 NaOH               is reactant       1.000e+01   1.000e+01   5.992e-05
 
 ------------------------------Surface composition------------------------------
 
@@ -892,7 +892,7 @@ Hfo_w
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.000      Charge balance
-                                       pe  =  13.952      Adjusted to redox equilibrium
+                                       pe  =  13.950      Adjusted to redox equilibrium
       Specific Conductance (µS/cm,  25°C)  = 9914
                           Density (g/cm³)  =   1.00265
                                Volume (L)  =   1.00583
@@ -917,20 +917,20 @@ Hfo_w
    OH-             1.324e-08   1.009e-08    -7.878    -7.996    -0.118     -3.73
    H2O             5.551e+01   9.966e-01     1.744    -0.001     0.000     18.07
 H(0)          0.000e+00
-   H2              0.000e+00   0.000e+00   -43.063   -43.053     0.010     28.61
+   H2              0.000e+00   0.000e+00   -43.061   -43.051     0.010     28.61
 N(-3)         0.000e+00
-   NH4+            0.000e+00   0.000e+00   -53.527   -53.655    -0.128     18.15
-   NH3             0.000e+00   0.000e+00   -56.909   -56.899     0.010     24.42
-N(0)          4.140e-07
-   N2              2.070e-07   2.118e-07    -6.684    -6.674     0.010     29.29
-N(3)          4.657e-13
-   NO2-            4.657e-13   3.508e-13   -12.332   -12.455    -0.123     25.24
+   NH4+            0.000e+00   0.000e+00   -53.517   -53.645    -0.128     18.15
+   NH3             0.000e+00   0.000e+00   -56.899   -56.889     0.010     24.42
+N(0)          4.260e-07
+   N2              2.130e-07   2.180e-07    -6.672    -6.662     0.010     29.29
+N(3)          4.683e-13
+   NO2-            4.683e-13   3.529e-13   -12.329   -12.452    -0.123     25.24
 N(5)          1.000e-01
    NO3-            1.000e-01   7.534e-02    -1.000    -1.123    -0.123     29.77
 Na            9.994e-02
    Na+             9.994e-02   7.847e-02    -1.000    -1.105    -0.105     -1.09
-O(0)          1.035e-06
-   O2              5.174e-07   5.295e-07    -6.286    -6.276     0.010     30.40
+O(0)          1.065e-06
+   O2              5.325e-07   5.449e-07    -6.274    -6.264     0.010     30.40
 Zn            8.454e-08
    Zn+2            8.450e-08   3.179e-08    -7.073    -7.498    -0.425    -24.68
    ZnOH+           4.447e-11   3.474e-11   -10.352   -10.459    -0.107     (0)  
@@ -945,9 +945,9 @@ Zn            8.454e-08
   Fix_H+           -6.00     -6.00    0.00  H+
   H2(g)           -39.95    -43.05   -3.10  H2
   H2O(g)           -1.50     -0.00    1.50  H2O
-  N2(g)            -3.50     -6.67   -3.18  N2
-  NH3(g)          -58.70    -56.90    1.80  NH3
-  O2(g)            -3.38     -6.28   -2.89  O2
+  N2(g)            -3.49     -6.66   -3.18  N2
+  NH3(g)          -58.69    -56.89    1.80  NH3
+  O2(g)            -3.37     -6.26   -2.89  O2
   Zn(OH)2(e)       -7.00      4.50   11.50  Zn(OH)2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
@@ -982,7 +982,7 @@ Using pure phase assemblage 1.
 Phase               SI  log IAP  log K(T, P)   Initial       Final       Delta
 
 Fix_H+           -6.25    -6.25      0.00
-	 NaOH               is reactant       1.000e+01   1.000e+01   4.869e-05
+	 NaOH               is reactant       1.000e+01   1.000e+01   4.870e-05
 
 ------------------------------Surface composition------------------------------
 
@@ -1029,7 +1029,7 @@ Hfo_w
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.250      Charge balance
-                                       pe  =  13.666      Adjusted to redox equilibrium
+                                       pe  =  13.665      Adjusted to redox equilibrium
       Specific Conductance (µS/cm,  25°C)  = 9914
                           Density (g/cm³)  =   1.00265
                                Volume (L)  =   1.00583
@@ -1041,7 +1041,7 @@ Hfo_w
                          Temperature (°C)  =  25.00
                   Electrical balance (eq)  =  -4.647e-05
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.02
-                               Iterations  =  15
+                               Iterations  =  14
                                   Total H  = 1.110123e+02
                                   Total O  = 5.580617e+01
 
@@ -1054,20 +1054,20 @@ Hfo_w
    OH-             2.355e-08   1.794e-08    -7.628    -7.746    -0.118     -3.73
    H2O             5.551e+01   9.966e-01     1.744    -0.001     0.000     18.07
 H(0)          0.000e+00
-   H2              0.000e+00   0.000e+00   -42.992   -42.982     0.010     28.61
+   H2              0.000e+00   0.000e+00   -42.989   -42.979     0.010     28.61
 N(-3)         0.000e+00
-   NH4+            0.000e+00   0.000e+00   -53.741   -53.869    -0.128     18.15
-   NH3             0.000e+00   0.000e+00   -56.874   -56.864     0.010     24.42
-N(0)          2.979e-07
-   N2              1.490e-07   1.524e-07    -6.827    -6.817     0.010     29.29
-N(3)          5.489e-13
-   NO2-            5.489e-13   4.136e-13   -12.261   -12.383    -0.123     25.24
+   NH4+            0.000e+00   0.000e+00   -53.731   -53.859    -0.128     18.15
+   NH3             0.000e+00   0.000e+00   -56.864   -56.854     0.010     24.42
+N(0)          3.066e-07
+   N2              1.533e-07   1.569e-07    -6.814    -6.804     0.010     29.29
+N(3)          5.521e-13
+   NO2-            5.521e-13   4.159e-13   -12.258   -12.381    -0.123     25.24
 N(5)          1.000e-01
    NO3-            1.000e-01   7.534e-02    -1.000    -1.123    -0.123     29.77
 Na            9.995e-02
    Na+             9.995e-02   7.847e-02    -1.000    -1.105    -0.105     -1.09
-O(0)          7.448e-07
-   O2              3.724e-07   3.811e-07    -6.429    -6.419     0.010     30.40
+O(0)          7.665e-07
+   O2              3.832e-07   3.922e-07    -6.417    -6.407     0.010     30.40
 Zn            6.679e-08
    Zn+2            6.673e-08   2.510e-08    -7.176    -7.600    -0.425    -24.68
    ZnOH+           6.244e-11   4.878e-11   -10.205   -10.312    -0.107     (0)  
@@ -1082,9 +1082,9 @@ Zn            6.679e-08
   Fix_H+           -6.25     -6.25    0.00  H+
   H2(g)           -39.88    -42.98   -3.10  H2
   H2O(g)           -1.50     -0.00    1.50  H2O
-  N2(g)            -3.64     -6.82   -3.18  N2
-  NH3(g)          -58.66    -56.86    1.80  NH3
-  O2(g)            -3.53     -6.42   -2.89  O2
+  N2(g)            -3.63     -6.80   -3.18  N2
+  NH3(g)          -58.65    -56.85    1.80  NH3
+  O2(g)            -3.51     -6.41   -2.89  O2
   Zn(OH)2(e)       -6.60      4.90   11.50  Zn(OH)2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
@@ -1166,7 +1166,7 @@ Hfo_w
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.500      Charge balance
-                                       pe  =  13.380      Adjusted to redox equilibrium
+                                       pe  =  13.379      Adjusted to redox equilibrium
       Specific Conductance (µS/cm,  25°C)  = 9914
                           Density (g/cm³)  =   1.00265
                                Volume (L)  =   1.00583
@@ -1191,20 +1191,20 @@ Hfo_w
    OH-             4.188e-08   3.190e-08    -7.378    -7.496    -0.118     -3.73
    H2O             5.551e+01   9.966e-01     1.744    -0.001     0.000     18.07
 H(0)          0.000e+00
-   H2              0.000e+00   0.000e+00   -42.921   -42.911     0.010     28.61
+   H2              0.000e+00   0.000e+00   -42.918   -42.908     0.010     28.61
 N(-3)         0.000e+00
-   NH4+            0.000e+00   0.000e+00   -53.956   -54.084    -0.128     18.15
-   NH3             0.000e+00   0.000e+00   -56.838   -56.828     0.010     24.42
-N(0)          2.144e-07
-   N2              1.072e-07   1.097e-07    -6.970    -6.960     0.010     29.29
-N(3)          6.470e-13
-   NO2-            6.470e-13   4.875e-13   -12.189   -12.312    -0.123     25.24
+   NH4+            0.000e+00   0.000e+00   -53.946   -54.074    -0.128     18.15
+   NH3             0.000e+00   0.000e+00   -56.828   -56.818     0.010     24.42
+N(0)          2.206e-07
+   N2              1.103e-07   1.129e-07    -6.957    -6.947     0.010     29.29
+N(3)          6.508e-13
+   NO2-            6.508e-13   4.903e-13   -12.187   -12.310    -0.123     25.24
 N(5)          1.000e-01
    NO3-            1.000e-01   7.534e-02    -1.000    -1.123    -0.123     29.77
 Na            9.996e-02
    Na+             9.996e-02   7.848e-02    -1.000    -1.105    -0.105     -1.09
-O(0)          5.360e-07
-   O2              2.680e-07   2.742e-07    -6.572    -6.562     0.010     30.40
+O(0)          5.516e-07
+   O2              2.758e-07   2.822e-07    -6.559    -6.549     0.010     30.40
 Zn            4.243e-08
    Zn+2            4.236e-08   1.594e-08    -7.373    -7.798    -0.425    -24.68
    ZnOH+           7.049e-11   5.507e-11   -10.152   -10.259    -0.107     (0)  
@@ -1219,9 +1219,9 @@ Zn            4.243e-08
   Fix_H+           -6.50     -6.50    0.00  H+
   H2(g)           -39.81    -42.91   -3.10  H2
   H2O(g)           -1.50     -0.00    1.50  H2O
-  N2(g)            -3.78     -6.96   -3.18  N2
-  NH3(g)          -58.62    -56.83    1.80  NH3
-  O2(g)            -3.67     -6.56   -2.89  O2
+  N2(g)            -3.77     -6.95   -3.18  N2
+  NH3(g)          -58.61    -56.82    1.80  NH3
+  O2(g)            -3.66     -6.55   -2.89  O2
   Zn(OH)2(e)       -6.30      5.20   11.50  Zn(OH)2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
@@ -1303,7 +1303,7 @@ Hfo_w
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.750      Charge balance
-                                       pe  =  13.095      Adjusted to redox equilibrium
+                                       pe  =  13.093      Adjusted to redox equilibrium
       Specific Conductance (µS/cm,  25°C)  = 9914
                           Density (g/cm³)  =   1.00265
                                Volume (L)  =   1.00583
@@ -1328,20 +1328,20 @@ Hfo_w
    OH-             7.448e-08   5.672e-08    -7.128    -7.246    -0.118     -3.73
    H2O             5.551e+01   9.966e-01     1.744    -0.001     0.000     18.07
 H(0)          0.000e+00
-   H2              0.000e+00   0.000e+00   -42.849   -42.839     0.010     28.61
+   H2              0.000e+00   0.000e+00   -42.847   -42.837     0.010     28.61
 N(-3)         0.000e+00
-   NH4+            0.000e+00   0.000e+00   -54.170   -54.298    -0.128     18.15
-   NH3             0.000e+00   0.000e+00   -56.802   -56.792     0.010     24.42
-N(0)          1.543e-07
-   N2              7.715e-08   7.895e-08    -7.113    -7.103     0.010     29.29
-N(3)          7.627e-13
-   NO2-            7.627e-13   5.746e-13   -12.118   -12.241    -0.123     25.24
+   NH4+            0.000e+00   0.000e+00   -54.160   -54.288    -0.128     18.15
+   NH3             0.000e+00   0.000e+00   -56.792   -56.782     0.010     24.42
+N(0)          1.588e-07
+   N2              7.940e-08   8.125e-08    -7.100    -7.090     0.010     29.29
+N(3)          7.671e-13
+   NO2-            7.671e-13   5.779e-13   -12.115   -12.238    -0.123     25.24
 N(5)          1.000e-01
    NO3-            1.000e-01   7.534e-02    -1.000    -1.123    -0.123     29.77
 Na            9.997e-02
    Na+             9.997e-02   7.849e-02    -1.000    -1.105    -0.105     -1.09
-O(0)          3.858e-07
-   O2              1.929e-07   1.974e-07    -6.715    -6.705     0.010     30.40
+O(0)          3.970e-07
+   O2              1.985e-07   2.031e-07    -6.702    -6.692     0.010     30.40
 Zn            2.114e-08
    Zn+2            2.108e-08   7.929e-09    -7.676    -8.101    -0.425    -24.68
    ZnOH+           6.237e-11   4.872e-11   -10.205   -10.312    -0.107     (0)  
@@ -1356,9 +1356,9 @@ Zn            2.114e-08
   Fix_H+           -6.75     -6.75    0.00  H+
   H2(g)           -39.74    -42.84   -3.10  H2
   H2O(g)           -1.50     -0.00    1.50  H2O
-  N2(g)            -3.93     -7.10   -3.18  N2
-  NH3(g)          -58.59    -56.79    1.80  NH3
-  O2(g)            -3.81     -6.70   -2.89  O2
+  N2(g)            -3.91     -7.09   -3.18  N2
+  NH3(g)          -58.58    -56.78    1.80  NH3
+  O2(g)            -3.80     -6.69   -2.89  O2
   Zn(OH)2(e)       -6.10      5.40   11.50  Zn(OH)2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
@@ -1440,7 +1440,7 @@ Hfo_w
 ----------------------------Description of solution----------------------------
 
                                        pH  =   7.000      Charge balance
-                                       pe  =  12.809      Adjusted to redox equilibrium
+                                       pe  =  12.808      Adjusted to redox equilibrium
       Specific Conductance (µS/cm,  25°C)  = 9915
                           Density (g/cm³)  =   1.00265
                                Volume (L)  =   1.00583
@@ -1465,20 +1465,20 @@ Hfo_w
    H+              1.212e-07   1.000e-07    -6.917    -7.000    -0.083      0.00
    H2O             5.551e+01   9.966e-01     1.744    -0.001     0.000     18.07
 H(0)          0.000e+00
-   H2              0.000e+00   0.000e+00   -42.778   -42.768     0.010     28.61
+   H2              0.000e+00   0.000e+00   -42.775   -42.765     0.010     28.61
 N(-3)         0.000e+00
-   NH4+            0.000e+00   0.000e+00   -54.384   -54.512    -0.128     18.15
-   NH3             0.000e+00   0.000e+00   -56.767   -56.757     0.010     24.42
-N(0)          1.111e-07
-   N2              5.553e-08   5.682e-08    -7.256    -7.246     0.010     29.29
-N(3)          8.991e-13
-   NO2-            8.991e-13   6.774e-13   -12.046   -12.169    -0.123     25.24
+   NH4+            0.000e+00   0.000e+00   -54.374   -54.502    -0.128     18.15
+   NH3             0.000e+00   0.000e+00   -56.757   -56.747     0.010     24.42
+N(0)          1.143e-07
+   N2              5.714e-08   5.847e-08    -7.243    -7.233     0.010     29.29
+N(3)          9.042e-13
+   NO2-            9.042e-13   6.813e-13   -12.044   -12.167    -0.123     25.24
 N(5)          1.000e-01
    NO3-            1.000e-01   7.534e-02    -1.000    -1.123    -0.123     29.77
 Na            9.998e-02
    Na+             9.998e-02   7.849e-02    -1.000    -1.105    -0.105     -1.09
-O(0)          2.776e-07
-   O2              1.388e-07   1.420e-07    -6.858    -6.848     0.010     30.40
+O(0)          2.857e-07
+   O2              1.429e-07   1.462e-07    -6.845    -6.835     0.010     30.40
 Zn            8.811e-09
    Zn+2            8.761e-09   3.296e-09    -8.057    -8.482    -0.425    -24.68
    ZnOH+           4.610e-11   3.601e-11   -10.336   -10.444    -0.107     (0)  
@@ -1491,11 +1491,11 @@ Zn            8.811e-09
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
   Fix_H+           -7.00     -7.00    0.00  H+
-  H2(g)           -39.67    -42.77   -3.10  H2
+  H2(g)           -39.66    -42.77   -3.10  H2
   H2O(g)           -1.50     -0.00    1.50  H2O
-  N2(g)            -4.07     -7.25   -3.18  N2
-  NH3(g)          -58.55    -56.76    1.80  NH3
-  O2(g)            -3.96     -6.85   -2.89  O2
+  N2(g)            -4.06     -7.23   -3.18  N2
+  NH3(g)          -58.54    -56.75    1.80  NH3
+  O2(g)            -3.94     -6.84   -2.89  O2
   Zn(OH)2(e)       -5.99      5.51   11.50  Zn(OH)2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
@@ -1530,7 +1530,7 @@ Using pure phase assemblage 1.
 Phase               SI  log IAP  log K(T, P)   Initial       Final       Delta
 
 Fix_H+           -7.25    -7.25      0.00
-	 NaOH               is reactant       1.000e+01   1.000e+01   1.679e-05
+	 NaOH               is reactant       1.000e+01   1.000e+01   1.680e-05
 
 ------------------------------Surface composition------------------------------
 
@@ -1577,7 +1577,7 @@ Hfo_w
 ----------------------------Description of solution----------------------------
 
                                        pH  =   7.250      Charge balance
-                                       pe  =  12.523      Adjusted to redox equilibrium
+                                       pe  =  12.522      Adjusted to redox equilibrium
       Specific Conductance (µS/cm,  25°C)  = 9915
                           Density (g/cm³)  =   1.00265
                                Volume (L)  =   1.00583
@@ -1602,20 +1602,20 @@ Hfo_w
    H+              6.813e-08   5.623e-08    -7.167    -7.250    -0.083      0.00
    H2O             5.551e+01   9.966e-01     1.744    -0.001     0.000     18.07
 H(0)          0.000e+00
-   H2              0.000e+00   0.000e+00   -42.706   -42.696     0.010     28.61
+   H2              0.000e+00   0.000e+00   -42.704   -42.694     0.010     28.61
 N(-3)         0.000e+00
-   NH4+            0.000e+00   0.000e+00   -54.599   -54.727    -0.128     18.15
-   NH3             0.000e+00   0.000e+00   -56.731   -56.721     0.010     24.42
-N(0)          7.992e-08
-   N2              3.996e-08   4.089e-08    -7.398    -7.388     0.010     29.29
-N(3)          1.060e-12
-   NO2-            1.060e-12   7.985e-13   -11.975   -12.098    -0.123     25.24
+   NH4+            0.000e+00   0.000e+00   -54.589   -54.717    -0.128     18.15
+   NH3             0.000e+00   0.000e+00   -56.721   -56.711     0.010     24.42
+N(0)          8.225e-08
+   N2              4.112e-08   4.208e-08    -7.386    -7.376     0.010     29.29
+N(3)          1.066e-12
+   NO2-            1.066e-12   8.031e-13   -11.972   -12.095    -0.123     25.24
 N(5)          1.000e-01
    NO3-            1.000e-01   7.534e-02    -1.000    -1.123    -0.123     29.77
 Na            9.998e-02
    Na+             9.998e-02   7.850e-02    -1.000    -1.105    -0.105     -1.09
-O(0)          1.998e-07
-   O2              9.990e-08   1.022e-07    -7.000    -6.990     0.010     30.40
+O(0)          2.056e-07
+   O2              1.028e-07   1.052e-07    -6.988    -6.978     0.010     30.40
 Zn            3.340e-09
    Zn+2            3.304e-09   1.243e-09    -8.481    -8.905    -0.425    -24.68
    ZnOH+           3.092e-11   2.416e-11   -10.510   -10.617    -0.107     (0)  
@@ -1628,11 +1628,11 @@ Zn            3.340e-09
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
   Fix_H+           -7.25     -7.25    0.00  H+
-  H2(g)           -39.60    -42.70   -3.10  H2
+  H2(g)           -39.59    -42.69   -3.10  H2
   H2O(g)           -1.50     -0.00    1.50  H2O
-  N2(g)            -4.21     -7.39   -3.18  N2
-  NH3(g)          -58.52    -56.72    1.80  NH3
-  O2(g)            -4.10     -6.99   -2.89  O2
+  N2(g)            -4.20     -7.38   -3.18  N2
+  NH3(g)          -58.51    -56.71    1.80  NH3
+  O2(g)            -4.09     -6.98   -2.89  O2
   Zn(OH)2(e)       -5.91      5.59   11.50  Zn(OH)2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
@@ -1714,7 +1714,7 @@ Hfo_w
 ----------------------------Description of solution----------------------------
 
                                        pH  =   7.500      Charge balance
-                                       pe  =  12.237      Adjusted to redox equilibrium
+                                       pe  =  12.236      Adjusted to redox equilibrium
       Specific Conductance (µS/cm,  25°C)  = 9915
                           Density (g/cm³)  =   1.00265
                                Volume (L)  =   1.00583
@@ -1739,20 +1739,20 @@ Hfo_w
    H+              3.831e-08   3.162e-08    -7.417    -7.500    -0.083      0.00
    H2O             5.551e+01   9.966e-01     1.744    -0.001     0.000     18.07
 H(0)          0.000e+00
-   H2              0.000e+00   0.000e+00   -42.635   -42.625     0.010     28.61
+   H2              0.000e+00   0.000e+00   -42.632   -42.622     0.010     28.61
 N(-3)         0.000e+00
-   NH4+            0.000e+00   0.000e+00   -54.813   -54.941    -0.128     18.15
-   NH3             0.000e+00   0.000e+00   -56.695   -56.685     0.010     24.42
-N(0)          5.752e-08
-   N2              2.876e-08   2.943e-08    -7.541    -7.531     0.010     29.29
-N(3)          1.249e-12
-   NO2-            1.249e-12   9.412e-13   -11.903   -12.026    -0.123     25.24
+   NH4+            0.000e+00   0.000e+00   -54.803   -54.931    -0.128     18.15
+   NH3             0.000e+00   0.000e+00   -56.685   -56.675     0.010     24.42
+N(0)          5.919e-08
+   N2              2.960e-08   3.028e-08    -7.529    -7.519     0.010     29.29
+N(3)          1.256e-12
+   NO2-            1.256e-12   9.466e-13   -11.901   -12.024    -0.123     25.24
 N(5)          1.000e-01
    NO3-            1.000e-01   7.534e-02    -1.000    -1.123    -0.123     29.77
 Na            9.999e-02
    Na+             9.999e-02   7.850e-02    -1.000    -1.105    -0.105     -1.09
-O(0)          1.438e-07
-   O2              7.190e-08   7.357e-08    -7.143    -7.133     0.010     30.40
+O(0)          1.480e-07
+   O2              7.399e-08   7.571e-08    -7.131    -7.121     0.010     30.40
 Zn            1.217e-09
    Zn+2            1.192e-09   4.484e-10    -8.924    -9.348    -0.425    -24.68
    ZnOH+           1.983e-11   1.549e-11   -10.703   -10.810    -0.107     (0)  
@@ -1767,9 +1767,9 @@ Zn            1.217e-09
   Fix_H+           -7.50     -7.50    0.00  H+
   H2(g)           -39.52    -42.62   -3.10  H2
   H2O(g)           -1.50     -0.00    1.50  H2O
-  N2(g)            -4.36     -7.53   -3.18  N2
-  NH3(g)          -58.48    -56.69    1.80  NH3
-  O2(g)            -4.24     -7.13   -2.89  O2
+  N2(g)            -4.34     -7.52   -3.18  N2
+  NH3(g)          -58.47    -56.68    1.80  NH3
+  O2(g)            -4.23     -7.12   -2.89  O2
   Zn(OH)2(e)       -5.85      5.65   11.50  Zn(OH)2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
@@ -1804,7 +1804,7 @@ Using pure phase assemblage 1.
 Phase               SI  log IAP  log K(T, P)   Initial       Final       Delta
 
 Fix_H+           -7.75    -7.75      0.00
-	 NaOH               is reactant       1.000e+01   1.000e+01   5.407e-06
+	 NaOH               is reactant       1.000e+01   1.000e+01   5.408e-06
 
 ------------------------------Surface composition------------------------------
 
@@ -1851,7 +1851,7 @@ Hfo_w
 ----------------------------Description of solution----------------------------
 
                                        pH  =   7.750      Charge balance
-                                       pe  =  11.952      Adjusted to redox equilibrium
+                                       pe  =  11.950      Adjusted to redox equilibrium
       Specific Conductance (µS/cm,  25°C)  = 9915
                           Density (g/cm³)  =   1.00265
                                Volume (L)  =   1.00583
@@ -1876,20 +1876,20 @@ Hfo_w
    H+              2.155e-08   1.778e-08    -7.667    -7.750    -0.083      0.00
    H2O             5.551e+01   9.966e-01     1.744    -0.001     0.000     18.07
 H(0)          0.000e+00
-   H2              0.000e+00   0.000e+00   -42.563   -42.553     0.010     28.61
+   H2              0.000e+00   0.000e+00   -42.561   -42.551     0.010     28.61
 N(-3)         0.000e+00
-   NH4+            0.000e+00   0.000e+00   -55.027   -55.155    -0.128     18.15
-   NH3             0.000e+00   0.000e+00   -56.659   -56.649     0.010     24.42
-N(0)          4.139e-08
-   N2              2.070e-08   2.118e-08    -7.684    -7.674     0.010     29.29
-N(3)          1.473e-12
-   NO2-            1.473e-12   1.109e-12   -11.832   -11.955    -0.123     25.24
+   NH4+            0.000e+00   0.000e+00   -55.017   -55.145    -0.128     18.15
+   NH3             0.000e+00   0.000e+00   -56.649   -56.639     0.010     24.42
+N(0)          4.260e-08
+   N2              2.130e-08   2.180e-08    -7.672    -7.662     0.010     29.29
+N(3)          1.481e-12
+   NO2-            1.481e-12   1.116e-12   -11.829   -11.952    -0.123     25.24
 N(5)          1.000e-01
    NO3-            1.000e-01   7.534e-02    -1.000    -1.123    -0.123     29.77
 Na            1.000e-01
    Na+             1.000e-01   7.851e-02    -1.000    -1.105    -0.105     -1.09
-O(0)          1.035e-07
-   O2              5.174e-08   5.295e-08    -7.286    -7.276     0.010     30.40
+O(0)          1.065e-07
+   O2              5.325e-08   5.449e-08    -7.274    -7.264     0.010     30.40
 Zn            4.403e-10
    Zn+2            4.217e-10   1.586e-10    -9.375    -9.800    -0.425    -24.68
    ZnOH+           1.248e-11   9.748e-12   -10.904   -11.011    -0.107     (0)  
@@ -1904,9 +1904,9 @@ Zn            4.403e-10
   Fix_H+           -7.75     -7.75    0.00  H+
   H2(g)           -39.45    -42.55   -3.10  H2
   H2O(g)           -1.50     -0.00    1.50  H2O
-  N2(g)            -4.50     -7.67   -3.18  N2
-  NH3(g)          -58.45    -56.65    1.80  NH3
-  O2(g)            -4.38     -7.28   -2.89  O2
+  N2(g)            -4.49     -7.66   -3.18  N2
+  NH3(g)          -58.44    -56.64    1.80  NH3
+  O2(g)            -4.37     -7.26   -2.89  O2
   Zn(OH)2(e)       -5.80      5.70   11.50  Zn(OH)2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
@@ -1941,7 +1941,7 @@ Using pure phase assemblage 1.
 Phase               SI  log IAP  log K(T, P)   Initial       Final       Delta
 
 Fix_H+           -8.00    -8.00      0.00
-	 NaOH               is reactant       1.000e+01   1.000e+01  -1.389e-07
+	 NaOH               is reactant       1.000e+01   1.000e+01  -1.380e-07
 
 ------------------------------Surface composition------------------------------
 
@@ -1988,7 +1988,7 @@ Hfo_w
 ----------------------------Description of solution----------------------------
 
                                        pH  =   8.000      Charge balance
-                                       pe  =  11.666      Adjusted to redox equilibrium
+                                       pe  =  11.665      Adjusted to redox equilibrium
       Specific Conductance (µS/cm,  25°C)  = 9916
                           Density (g/cm³)  =   1.00265
                                Volume (L)  =   1.00583
@@ -2013,20 +2013,20 @@ Hfo_w
    H+              1.212e-08   1.000e-08    -7.917    -8.000    -0.083      0.00
    H2O             5.551e+01   9.966e-01     1.744    -0.001     0.000     18.07
 H(0)          0.000e+00
-   H2              0.000e+00   0.000e+00   -42.492   -42.482     0.010     28.61
+   H2              0.000e+00   0.000e+00   -42.489   -42.479     0.010     28.61
 N(-3)         0.000e+00
-   NH4+            0.000e+00   0.000e+00   -55.241   -55.369    -0.128     18.15
-   NH3             0.000e+00   0.000e+00   -56.624   -56.614     0.010     24.42
-N(0)          2.979e-08
-   N2              1.490e-08   1.524e-08    -7.827    -7.817     0.010     29.29
-N(3)          1.736e-12
-   NO2-            1.736e-12   1.308e-12   -11.761   -11.883    -0.123     25.24
+   NH4+            0.000e+00   0.000e+00   -55.231   -55.359    -0.128     18.15
+   NH3             0.000e+00   0.000e+00   -56.614   -56.604     0.010     24.42
+N(0)          3.066e-08
+   N2              1.533e-08   1.569e-08    -7.814    -7.804     0.010     29.29
+N(3)          1.746e-12
+   NO2-            1.746e-12   1.315e-12   -11.758   -11.881    -0.123     25.24
 N(5)          1.000e-01
    NO3-            1.000e-01   7.534e-02    -1.000    -1.123    -0.123     29.77
 Na            1.000e-01
    Na+             1.000e-01   7.851e-02    -1.000    -1.105    -0.105     -1.09
-O(0)          7.448e-08
-   O2              3.724e-08   3.811e-08    -7.429    -7.419     0.010     30.40
+O(0)          7.665e-08
+   O2              3.832e-08   3.922e-08    -7.417    -7.407     0.010     30.40
 Zn            1.628e-10
    Zn+2            1.482e-10   5.574e-11    -9.829   -10.254    -0.425    -24.68
    ZnOH+           7.797e-12   6.091e-12   -11.108   -11.215    -0.107     (0)  
@@ -2041,9 +2041,9 @@ Zn            1.628e-10
   Fix_H+           -8.00     -8.00    0.00  H+
   H2(g)           -39.38    -42.48   -3.10  H2
   H2O(g)           -1.50     -0.00    1.50  H2O
-  N2(g)            -4.64     -7.82   -3.18  N2
-  NH3(g)          -58.41    -56.61    1.80  NH3
-  O2(g)            -4.53     -7.42   -2.89  O2
+  N2(g)            -4.63     -7.80   -3.18  N2
+  NH3(g)          -58.40    -56.60    1.80  NH3
+  O2(g)            -4.51     -7.41   -2.89  O2
   Zn(OH)2(e)       -5.76      5.74   11.50  Zn(OH)2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
@@ -2159,7 +2159,7 @@ Hfo_w
 ----------------------------Description of solution----------------------------
 
                                        pH  =   5.000      Charge balance
-                                       pe  =  15.095      Adjusted to redox equilibrium
+                                       pe  =  15.093      Adjusted to redox equilibrium
       Specific Conductance (µS/cm,  25°C)  = 9912
                           Density (g/cm³)  =   1.00265
                                Volume (L)  =   1.00583
@@ -2171,7 +2171,7 @@ Hfo_w
                          Temperature (°C)  =  25.00
                   Electrical balance (eq)  =  -1.124e-04
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.06
-                               Iterations  =  23
+                               Iterations  =  21
                                   Total H  = 1.110122e+02
                                   Total O  = 5.580609e+01
 
@@ -2184,20 +2184,20 @@ Hfo_w
    OH-             1.325e-09   1.009e-09    -8.878    -8.996    -0.118     -3.73
    H2O             5.551e+01   9.966e-01     1.744    -0.001     0.000     18.07
 H(0)          0.000e+00
-   H2              0.000e+00   0.000e+00   -43.349   -43.339     0.010     28.61
+   H2              0.000e+00   0.000e+00   -43.347   -43.337     0.010     28.61
 N(-3)         0.000e+00
-   NH4+            0.000e+00   0.000e+00   -52.670   -52.798    -0.128     18.15
-   NH3             0.000e+00   0.000e+00   -57.052   -57.042     0.010     24.42
-N(0)          1.543e-06
-   N2              7.715e-07   7.895e-07    -6.113    -6.103     0.010     29.29
-N(3)          2.412e-13
-   NO2-            2.412e-13   1.817e-13   -12.618   -12.741    -0.123     25.24
+   NH4+            0.000e+00   0.000e+00   -52.660   -52.788    -0.128     18.15
+   NH3             0.000e+00   0.000e+00   -57.042   -57.032     0.010     24.42
+N(0)          1.588e-06
+   N2              7.940e-07   8.126e-07    -6.100    -6.090     0.010     29.29
+N(3)          2.426e-13
+   NO2-            2.426e-13   1.828e-13   -12.615   -12.738    -0.123     25.24
 N(5)          1.000e-01
    NO3-            1.000e-01   7.534e-02    -1.000    -1.123    -0.123     29.77
 Na            9.967e-02
    Na+             9.967e-02   7.825e-02    -1.001    -1.107    -0.105     -1.09
-O(0)          3.857e-06
-   O2              1.929e-06   1.974e-06    -5.715    -5.705     0.010     30.40
+O(0)          3.969e-06
+   O2              1.985e-06   2.031e-06    -5.702    -5.692     0.010     30.40
 Zn            9.969e-05
    Zn+2            9.969e-05   3.749e-05    -4.001    -4.426    -0.425    -24.68
    ZnOH+           5.245e-09   4.097e-09    -8.280    -8.388    -0.107     (0)  
@@ -2212,9 +2212,9 @@ Zn            9.969e-05
   Fix_H+           -5.00     -5.00    0.00  H+
   H2(g)           -40.24    -43.34   -3.10  H2
   H2O(g)           -1.50     -0.00    1.50  H2O
-  N2(g)            -2.93     -6.10   -3.18  N2
-  NH3(g)          -58.84    -57.04    1.80  NH3
-  O2(g)            -2.81     -5.70   -2.89  O2
+  N2(g)            -2.91     -6.09   -3.18  N2
+  NH3(g)          -58.83    -57.03    1.80  NH3
+  O2(g)            -2.80     -5.69   -2.89  O2
   Zn(OH)2(e)       -5.93      5.57   11.50  Zn(OH)2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
@@ -2239,6 +2239,9 @@ Beginning of batch-reaction calculations.
 
 Reaction step 1.
 
+WARNING: Fix_H+, Pure phase with add formula has not converged.
+	 SI may be a local minimum.	Residual: 1.971071e-03
+
 Using solution 2.	
 Using surface 1.	
 Using pure phase assemblage 1.	
@@ -2256,11 +2259,11 @@ Fix_H+           -5.25    -5.25      0.00
 Diffuse Double Layer Surface-Complexation Model
 
 Hfo           
-	  9.689e-05  Surface charge, eq
-	  1.731e-01  sigma, C/m²
+	  9.684e-05  Surface charge, eq
+	  1.730e-01  sigma, C/m²
 	  1.153e-01  psi, V
-	 -4.489e+00  -F*psi/RT
-	  1.123e-02  exp(-F*psi/RT)
+	 -4.488e+00  -F*psi/RT
+	  1.124e-02  exp(-F*psi/RT)
 	  6.000e+02  specific area, m²/g
 	  5.400e+01  m² for   9.000e-02 g
 
@@ -2271,19 +2274,19 @@ Hfo_s
 	Species               Moles    Fraction    Molality    Molality
 
 	Hfo_sOH           2.155e-06       0.431   2.155e-06      -5.667
-	Hfo_sOH2+         2.059e-06       0.412   2.059e-06      -5.686
-	Hfo_sOZn+         7.340e-07       0.147   7.340e-07      -6.134
-	Hfo_sO-           5.165e-08       0.010   5.166e-08      -7.287
+	Hfo_sOH2+         2.057e-06       0.411   2.057e-06      -5.687
+	Hfo_sOZn+         7.361e-07       0.147   7.361e-07      -6.133
+	Hfo_sO-           5.170e-08       0.010   5.170e-08      -7.287
 
 Hfo_w         
 	  2.000e-04  moles
 	                                   Mole                     Log
 	Species               Moles    Fraction    Molality    Molality
 
-	Hfo_wOH           1.010e-04       0.505   1.010e-04      -3.996
-	Hfo_wOH2+         9.653e-05       0.483   9.653e-05      -4.015
-	Hfo_wO-           2.421e-06       0.012   2.421e-06      -5.616
-	Hfo_wOZn+         3.603e-08       0.000   3.603e-08      -7.443
+	Hfo_wOH           1.011e-04       0.505   1.011e-04      -3.995
+	Hfo_wOH2+         9.649e-05       0.482   9.649e-05      -4.016
+	Hfo_wO-           2.425e-06       0.012   2.425e-06      -5.615
+	Hfo_wOZn+         3.615e-08       0.000   3.615e-08      -7.442
 
 -----------------------------Solution composition------------------------------
 
@@ -2295,8 +2298,8 @@ Hfo_w
 
 ----------------------------Description of solution----------------------------
 
-                                       pH  =   5.250      Charge balance
-                                       pe  =  14.809      Adjusted to redox equilibrium
+                                       pH  =   5.251      Charge balance
+                                       pe  =  14.807      Adjusted to redox equilibrium
       Specific Conductance (µS/cm,  25°C)  = 9911
                           Density (g/cm³)  =   1.00265
                                Volume (L)  =   1.00583
@@ -2304,11 +2307,11 @@ Hfo_w
                         Activity of water  =   0.997
                  Ionic strength (mol/kgw)  =   1.000e-01
                        Mass of water (kg)  =   1.000e+00
-                 Total alkalinity (eq/kg)  =  -6.802e-06
+                 Total alkalinity (eq/kg)  =  -6.788e-06
                          Temperature (°C)  =  25.00
-                  Electrical balance (eq)  =  -9.689e-05
+                  Electrical balance (eq)  =  -9.684e-05
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.05
-                               Iterations  =  21
+                               Iterations  =  22
                                   Total H  = 1.110122e+02
                                   Total O  = 5.580611e+01
 
@@ -2317,41 +2320,41 @@ Hfo_w
                                                Log       Log       Log    mole V
    Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
 
-   H+              6.813e-06   5.623e-06    -5.167    -5.250    -0.083      0.00
-   OH-             2.355e-09   1.794e-09    -8.628    -8.746    -0.118     -3.73
+   H+              6.800e-06   5.612e-06    -5.167    -5.251    -0.083      0.00
+   OH-             2.360e-09   1.797e-09    -8.627    -8.745    -0.118     -3.73
    H2O             5.551e+01   9.966e-01     1.744    -0.001     0.000     18.07
 H(0)          0.000e+00
-   H2              0.000e+00   0.000e+00   -43.278   -43.268     0.010     28.61
+   H2              0.000e+00   0.000e+00   -43.275   -43.265     0.010     28.61
 N(-3)         0.000e+00
-   NH4+            0.000e+00   0.000e+00   -52.884   -53.012    -0.128     18.15
-   NH3             0.000e+00   0.000e+00   -57.016   -57.006     0.010     24.42
-N(0)          1.111e-06
-   N2              5.553e-07   5.683e-07    -6.255    -6.245     0.010     29.29
-N(3)          2.843e-13
-   NO2-            2.843e-13   2.142e-13   -12.546   -12.669    -0.123     25.24
+   NH4+            0.000e+00   0.000e+00   -52.875   -53.003    -0.128     18.15
+   NH3             0.000e+00   0.000e+00   -57.006   -56.996     0.010     24.42
+N(0)          1.141e-06
+   N2              5.707e-07   5.840e-07    -6.244    -6.234     0.010     29.29
+N(3)          2.861e-13
+   NO2-            2.861e-13   2.155e-13   -12.543   -12.666    -0.123     25.24
 N(5)          1.000e-01
    NO3-            1.000e-01   7.534e-02    -1.000    -1.123    -0.123     29.77
 Na            9.970e-02
    Na+             9.970e-02   7.827e-02    -1.001    -1.106    -0.105     -1.09
-O(0)          2.776e-06
-   O2              1.388e-06   1.420e-06    -5.858    -5.848     0.010     30.40
+O(0)          2.854e-06
+   O2              1.427e-06   1.460e-06    -5.846    -5.836     0.010     30.40
 Zn            9.923e-05
    Zn+2            9.922e-05   3.732e-05    -4.003    -4.428    -0.425    -24.68
-   ZnOH+           9.283e-09   7.252e-09    -8.032    -8.140    -0.107     (0)  
-   Zn(OH)2         1.442e-11   1.476e-11   -10.841   -10.831     0.010     (0)  
-   Zn(OH)3-        1.059e-17   8.270e-18   -16.975   -17.083    -0.107     (0)  
-   Zn(OH)4-2       6.238e-25   2.323e-25   -24.205   -24.634    -0.429     (0)  
+   ZnOH+           9.301e-09   7.266e-09    -8.031    -8.139    -0.107     (0)  
+   Zn(OH)2         1.448e-11   1.481e-11   -10.839   -10.829     0.010     (0)  
+   Zn(OH)3-        1.065e-17   8.319e-18   -16.973   -17.080    -0.107     (0)  
+   Zn(OH)4-2       6.287e-25   2.341e-25   -24.202   -24.631    -0.429     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
   Fix_H+           -5.25     -5.25    0.00  H+
-  H2(g)           -40.17    -43.27   -3.10  H2
+  H2(g)           -40.16    -43.26   -3.10  H2
   H2O(g)           -1.50     -0.00    1.50  H2O
-  N2(g)            -3.07     -6.25   -3.18  N2
-  NH3(g)          -58.80    -57.01    1.80  NH3
-  O2(g)            -2.96     -5.85   -2.89  O2
+  N2(g)            -3.06     -6.23   -3.18  N2
+  NH3(g)          -58.79    -57.00    1.80  NH3
+  O2(g)            -2.94     -5.84   -2.89  O2
   Zn(OH)2(e)       -5.43      6.07   11.50  Zn(OH)2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
@@ -2386,7 +2389,7 @@ Using pure phase assemblage 1.
 Phase               SI  log IAP  log K(T, P)   Initial       Final       Delta
 
 Fix_H+           -5.50    -5.50      0.00
-	 NaOH               is reactant       1.000e+01   1.000e+01   9.831e-05
+	 NaOH               is reactant       1.000e+01   1.000e+01   9.833e-05
 
 ------------------------------Surface composition------------------------------
 
@@ -2433,7 +2436,7 @@ Hfo_w
 ----------------------------Description of solution----------------------------
 
                                        pH  =   5.500      Charge balance
-                                       pe  =  14.523      Adjusted to redox equilibrium
+                                       pe  =  14.522      Adjusted to redox equilibrium
       Specific Conductance (µS/cm,  25°C)  = 9911
                           Density (g/cm³)  =   1.00265
                                Volume (L)  =   1.00583
@@ -2445,7 +2448,7 @@ Hfo_w
                          Temperature (°C)  =  25.00
                   Electrical balance (eq)  =  -8.259e-05
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.04
-                               Iterations  =  22
+                               Iterations  =  23
                                   Total H  = 1.110123e+02
                                   Total O  = 5.580613e+01
 
@@ -2458,20 +2461,20 @@ Hfo_w
    OH-             4.189e-09   3.190e-09    -8.378    -8.496    -0.118     -3.73
    H2O             5.551e+01   9.966e-01     1.744    -0.001     0.000     18.07
 H(0)          0.000e+00
-   H2              0.000e+00   0.000e+00   -43.206   -43.196     0.010     28.61
+   H2              0.000e+00   0.000e+00   -43.204   -43.194     0.010     28.61
 N(-3)         0.000e+00
-   NH4+            0.000e+00   0.000e+00   -53.099   -53.227    -0.128     18.15
-   NH3             0.000e+00   0.000e+00   -56.981   -56.971     0.010     24.42
-N(0)          7.992e-07
-   N2              3.996e-07   4.089e-07    -6.398    -6.388     0.010     29.29
-N(3)          3.351e-13
-   NO2-            3.351e-13   2.525e-13   -12.475   -12.598    -0.123     25.24
+   NH4+            0.000e+00   0.000e+00   -53.089   -53.217    -0.128     18.15
+   NH3             0.000e+00   0.000e+00   -56.971   -56.961     0.010     24.42
+N(0)          8.224e-07
+   N2              4.112e-07   4.208e-07    -6.386    -6.376     0.010     29.29
+N(3)          3.371e-13
+   NO2-            3.371e-13   2.539e-13   -12.472   -12.595    -0.123     25.24
 N(5)          1.000e-01
    NO3-            1.000e-01   7.534e-02    -1.000    -1.123    -0.123     29.77
 Na            9.972e-02
    Na+             9.972e-02   7.828e-02    -1.001    -1.106    -0.105     -1.09
-O(0)          1.998e-06
-   O2              9.990e-07   1.022e-06    -6.000    -5.990     0.010     30.40
+O(0)          2.056e-06
+   O2              1.028e-06   1.052e-06    -5.988    -5.978     0.010     30.40
 Zn            9.832e-05
    Zn+2            9.830e-05   3.697e-05    -4.007    -4.432    -0.425    -24.68
    ZnOH+           1.636e-08   1.278e-08    -7.786    -7.894    -0.107     (0)  
@@ -2484,11 +2487,11 @@ Zn            9.832e-05
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
   Fix_H+           -5.50     -5.50    0.00  H+
-  H2(g)           -40.10    -43.20   -3.10  H2
+  H2(g)           -40.09    -43.19   -3.10  H2
   H2O(g)           -1.50     -0.00    1.50  H2O
-  N2(g)            -3.21     -6.39   -3.18  N2
-  NH3(g)          -58.77    -56.97    1.80  NH3
-  O2(g)            -3.10     -5.99   -2.89  O2
+  N2(g)            -3.20     -6.38   -3.18  N2
+  NH3(g)          -58.76    -56.96    1.80  NH3
+  O2(g)            -3.09     -5.98   -2.89  O2
   Zn(OH)2(e)       -4.94      6.56   11.50  Zn(OH)2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
@@ -2523,7 +2526,7 @@ Using pure phase assemblage 1.
 Phase               SI  log IAP  log K(T, P)   Initial       Final       Delta
 
 Fix_H+           -5.75    -5.75      0.00
-	 NaOH               is reactant       1.000e+01   1.000e+01   8.082e-05
+	 NaOH               is reactant       1.000e+01   1.000e+01   8.084e-05
 
 ------------------------------Surface composition------------------------------
 
@@ -2570,7 +2573,7 @@ Hfo_w
 ----------------------------Description of solution----------------------------
 
                                        pH  =   5.750      Charge balance
-                                       pe  =  14.237      Adjusted to redox equilibrium
+                                       pe  =  14.236      Adjusted to redox equilibrium
       Specific Conductance (µS/cm,  25°C)  = 9911
                           Density (g/cm³)  =   1.00265
                                Volume (L)  =   1.00583
@@ -2582,7 +2585,7 @@ Hfo_w
                          Temperature (°C)  =  25.00
                   Electrical balance (eq)  =  -6.970e-05
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.03
-                               Iterations  =  23
+                               Iterations  =  22
                                   Total H  = 1.110123e+02
                                   Total O  = 5.580615e+01
 
@@ -2595,20 +2598,20 @@ Hfo_w
    OH-             7.449e-09   5.672e-09    -8.128    -8.246    -0.118     -3.73
    H2O             5.551e+01   9.966e-01     1.744    -0.001     0.000     18.07
 H(0)          0.000e+00
-   H2              0.000e+00   0.000e+00   -43.135   -43.125     0.010     28.61
+   H2              0.000e+00   0.000e+00   -43.132   -43.122     0.010     28.61
 N(-3)         0.000e+00
-   NH4+            0.000e+00   0.000e+00   -53.313   -53.441    -0.128     18.15
-   NH3             0.000e+00   0.000e+00   -56.945   -56.935     0.010     24.42
-N(0)          5.751e-07
-   N2              2.876e-07   2.943e-07    -6.541    -6.531     0.010     29.29
-N(3)          3.950e-13
-   NO2-            3.950e-13   2.976e-13   -12.403   -12.526    -0.123     25.24
+   NH4+            0.000e+00   0.000e+00   -53.303   -53.431    -0.128     18.15
+   NH3             0.000e+00   0.000e+00   -56.935   -56.925     0.010     24.42
+N(0)          5.919e-07
+   N2              2.959e-07   3.028e-07    -6.529    -6.519     0.010     29.29
+N(3)          3.973e-13
+   NO2-            3.973e-13   2.993e-13   -12.401   -12.524    -0.123     25.24
 N(5)          1.000e-01
    NO3-            1.000e-01   7.534e-02    -1.000    -1.123    -0.123     29.77
 Na            9.973e-02
    Na+             9.973e-02   7.830e-02    -1.001    -1.106    -0.105     -1.09
-O(0)          1.438e-06
-   O2              7.189e-07   7.357e-07    -6.143    -6.133     0.010     30.40
+O(0)          1.480e-06
+   O2              7.399e-07   7.571e-07    -6.131    -6.121     0.010     30.40
 Zn            9.698e-05
    Zn+2            9.695e-05   3.646e-05    -4.013    -4.438    -0.425    -24.68
    ZnOH+           2.868e-08   2.241e-08    -7.542    -7.650    -0.107     (0)  
@@ -2623,9 +2626,9 @@ Zn            9.698e-05
   Fix_H+           -5.75     -5.75    0.00  H+
   H2(g)           -40.02    -43.12   -3.10  H2
   H2O(g)           -1.50     -0.00    1.50  H2O
-  N2(g)            -3.36     -6.53   -3.18  N2
-  NH3(g)          -58.73    -56.94    1.80  NH3
-  O2(g)            -3.24     -6.13   -2.89  O2
+  N2(g)            -3.34     -6.52   -3.18  N2
+  NH3(g)          -58.72    -56.93    1.80  NH3
+  O2(g)            -3.23     -6.12   -2.89  O2
   Zn(OH)2(e)       -4.44      7.06   11.50  Zn(OH)2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
@@ -2660,7 +2663,7 @@ Using pure phase assemblage 1.
 Phase               SI  log IAP  log K(T, P)   Initial       Final       Delta
 
 Fix_H+           -6.00    -6.00      0.00
-	 NaOH               is reactant       1.000e+01   1.000e+01   6.522e-05
+	 NaOH               is reactant       1.000e+01   1.000e+01   6.523e-05
 
 ------------------------------Surface composition------------------------------
 
@@ -2707,7 +2710,7 @@ Hfo_w
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.000      Charge balance
-                                       pe  =  13.952      Adjusted to redox equilibrium
+                                       pe  =  13.950      Adjusted to redox equilibrium
       Specific Conductance (µS/cm,  25°C)  = 9911
                           Density (g/cm³)  =   1.00265
                                Volume (L)  =   1.00583
@@ -2719,7 +2722,7 @@ Hfo_w
                          Temperature (°C)  =  25.00
                   Electrical balance (eq)  =  -5.821e-05
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.03
-                               Iterations  =  22
+                               Iterations  =  24
                                   Total H  = 1.110123e+02
                                   Total O  = 5.580617e+01
 
@@ -2732,20 +2735,20 @@ Hfo_w
    OH-             1.325e-08   1.009e-08    -7.878    -7.996    -0.118     -3.73
    H2O             5.551e+01   9.966e-01     1.744    -0.001     0.000     18.07
 H(0)          0.000e+00
-   H2              0.000e+00   0.000e+00   -43.063   -43.053     0.010     28.61
+   H2              0.000e+00   0.000e+00   -43.061   -43.051     0.010     28.61
 N(-3)         0.000e+00
-   NH4+            0.000e+00   0.000e+00   -53.527   -53.655    -0.128     18.15
-   NH3             0.000e+00   0.000e+00   -56.909   -56.899     0.010     24.42
-N(0)          4.139e-07
-   N2              2.070e-07   2.118e-07    -6.684    -6.674     0.010     29.29
-N(3)          4.657e-13
-   NO2-            4.657e-13   3.508e-13   -12.332   -12.455    -0.123     25.24
+   NH4+            0.000e+00   0.000e+00   -53.517   -53.645    -0.128     18.15
+   NH3             0.000e+00   0.000e+00   -56.899   -56.889     0.010     24.42
+N(0)          4.260e-07
+   N2              2.130e-07   2.179e-07    -6.672    -6.662     0.010     29.29
+N(3)          4.684e-13
+   NO2-            4.684e-13   3.528e-13   -12.329   -12.452    -0.123     25.24
 N(5)          1.000e-01
    NO3-            1.000e-01   7.534e-02    -1.000    -1.123    -0.123     29.77
 Na            9.975e-02
    Na+             9.975e-02   7.831e-02    -1.001    -1.106    -0.105     -1.09
-O(0)          1.035e-06
-   O2              5.174e-07   5.295e-07    -6.286    -6.276     0.010     30.40
+O(0)          1.065e-06
+   O2              5.325e-07   5.449e-07    -6.274    -6.264     0.010     30.40
 Zn            9.549e-05
    Zn+2            9.544e-05   3.589e-05    -4.020    -4.445    -0.425    -24.68
    ZnOH+           5.021e-08   3.922e-08    -7.299    -7.406    -0.107     (0)  
@@ -2760,9 +2763,9 @@ Zn            9.549e-05
   Fix_H+           -6.00     -6.00    0.00  H+
   H2(g)           -39.95    -43.05   -3.10  H2
   H2O(g)           -1.50     -0.00    1.50  H2O
-  N2(g)            -3.50     -6.67   -3.18  N2
-  NH3(g)          -58.70    -56.90    1.80  NH3
-  O2(g)            -3.38     -6.28   -2.89  O2
+  N2(g)            -3.49     -6.66   -3.18  N2
+  NH3(g)          -58.69    -56.89    1.80  NH3
+  O2(g)            -3.37     -6.26   -2.89  O2
   Zn(OH)2(e)       -3.95      7.55   11.50  Zn(OH)2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
@@ -2797,7 +2800,7 @@ Using pure phase assemblage 1.
 Phase               SI  log IAP  log K(T, P)   Initial       Final       Delta
 
 Fix_H+           -6.25    -6.25      0.00
-	 NaOH               is reactant       1.000e+01   1.000e+01   5.093e-05
+	 NaOH               is reactant       1.000e+01   1.000e+01   5.094e-05
 
 ------------------------------Surface composition------------------------------
 
@@ -2844,7 +2847,7 @@ Hfo_w
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.250      Charge balance
-                                       pe  =  13.666      Adjusted to redox equilibrium
+                                       pe  =  13.665      Adjusted to redox equilibrium
       Specific Conductance (µS/cm,  25°C)  = 9912
                           Density (g/cm³)  =   1.00265
                                Volume (L)  =   1.00583
@@ -2869,20 +2872,20 @@ Hfo_w
    OH-             2.355e-08   1.794e-08    -7.628    -7.746    -0.118     -3.73
    H2O             5.551e+01   9.966e-01     1.744    -0.001     0.000     18.07
 H(0)          0.000e+00
-   H2              0.000e+00   0.000e+00   -42.992   -42.982     0.010     28.61
+   H2              0.000e+00   0.000e+00   -42.989   -42.979     0.010     28.61
 N(-3)         0.000e+00
-   NH4+            0.000e+00   0.000e+00   -53.741   -53.869    -0.128     18.15
-   NH3             0.000e+00   0.000e+00   -56.874   -56.864     0.010     24.42
-N(0)          2.980e-07
-   N2              1.490e-07   1.525e-07    -6.827    -6.817     0.010     29.29
-N(3)          5.489e-13
-   NO2-            5.489e-13   4.136e-13   -12.260   -12.383    -0.123     25.24
+   NH4+            0.000e+00   0.000e+00   -53.731   -53.859    -0.128     18.15
+   NH3             0.000e+00   0.000e+00   -56.864   -56.854     0.010     24.42
+N(0)          3.066e-07
+   N2              1.533e-07   1.569e-07    -6.814    -6.804     0.010     29.29
+N(3)          5.521e-13
+   NO2-            5.521e-13   4.159e-13   -12.258   -12.381    -0.123     25.24
 N(5)          1.000e-01
    NO3-            1.000e-01   7.534e-02    -1.000    -1.123    -0.123     29.77
 Na            9.976e-02
    Na+             9.976e-02   7.832e-02    -1.001    -1.106    -0.105     -1.09
-O(0)          7.447e-07
-   O2              3.723e-07   3.810e-07    -6.429    -6.419     0.010     30.40
+O(0)          7.664e-07
+   O2              3.832e-07   3.921e-07    -6.417    -6.407     0.010     30.40
 Zn            9.374e-05
    Zn+2            9.365e-05   3.522e-05    -4.028    -4.453    -0.425    -24.68
    ZnOH+           8.762e-08   6.845e-08    -7.057    -7.165    -0.107     (0)  
@@ -2897,9 +2900,9 @@ Zn            9.374e-05
   Fix_H+           -6.25     -6.25    0.00  H+
   H2(g)           -39.88    -42.98   -3.10  H2
   H2O(g)           -1.50     -0.00    1.50  H2O
-  N2(g)            -3.64     -6.82   -3.18  N2
-  NH3(g)          -58.66    -56.86    1.80  NH3
-  O2(g)            -3.53     -6.42   -2.89  O2
+  N2(g)            -3.63     -6.80   -3.18  N2
+  NH3(g)          -58.65    -56.85    1.80  NH3
+  O2(g)            -3.51     -6.41   -2.89  O2
   Zn(OH)2(e)       -3.46      8.04   11.50  Zn(OH)2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
@@ -2981,7 +2984,7 @@ Hfo_w
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.500      Charge balance
-                                       pe  =  13.380      Adjusted to redox equilibrium
+                                       pe  =  13.379      Adjusted to redox equilibrium
       Specific Conductance (µS/cm,  25°C)  = 9912
                           Density (g/cm³)  =   1.00265
                                Volume (L)  =   1.00583
@@ -3006,20 +3009,20 @@ Hfo_w
    OH-             4.189e-08   3.190e-08    -7.378    -7.496    -0.118     -3.73
    H2O             5.551e+01   9.966e-01     1.744    -0.001     0.000     18.07
 H(0)          0.000e+00
-   H2              0.000e+00   0.000e+00   -42.920   -42.910     0.010     28.61
+   H2              0.000e+00   0.000e+00   -42.918   -42.908     0.010     28.61
 N(-3)         0.000e+00
-   NH4+            0.000e+00   0.000e+00   -53.955   -54.083    -0.128     18.15
-   NH3             0.000e+00   0.000e+00   -56.838   -56.828     0.010     24.42
-N(0)          2.146e-07
-   N2              1.073e-07   1.098e-07    -6.969    -6.959     0.010     29.29
-N(3)          6.472e-13
-   NO2-            6.472e-13   4.875e-13   -12.189   -12.312    -0.123     25.24
+   NH4+            0.000e+00   0.000e+00   -53.945   -54.073    -0.128     18.15
+   NH3             0.000e+00   0.000e+00   -56.828   -56.818     0.010     24.42
+N(0)          2.208e-07
+   N2              1.104e-07   1.130e-07    -6.957    -6.947     0.010     29.29
+N(3)          6.509e-13
+   NO2-            6.509e-13   4.903e-13   -12.187   -12.310    -0.123     25.24
 N(5)          1.000e-01
    NO3-            1.000e-01   7.534e-02    -1.000    -1.123    -0.123     29.77
 Na            9.978e-02
    Na+             9.978e-02   7.833e-02    -1.001    -1.106    -0.105     -1.09
-O(0)          5.358e-07
-   O2              2.679e-07   2.741e-07    -6.572    -6.562     0.010     30.40
+O(0)          5.514e-07
+   O2              2.757e-07   2.821e-07    -6.560    -6.550     0.010     30.40
 Zn            9.075e-05
    Zn+2            9.059e-05   3.407e-05    -4.043    -4.468    -0.425    -24.68
    ZnOH+           1.507e-07   1.177e-07    -6.822    -6.929    -0.107     (0)  
@@ -3034,9 +3037,9 @@ Zn            9.075e-05
   Fix_H+           -6.50     -6.50    0.00  H+
   H2(g)           -39.81    -42.91   -3.10  H2
   H2O(g)           -1.50     -0.00    1.50  H2O
-  N2(g)            -3.78     -6.96   -3.18  N2
-  NH3(g)          -58.62    -56.83    1.80  NH3
-  O2(g)            -3.67     -6.56   -2.89  O2
+  N2(g)            -3.77     -6.95   -3.18  N2
+  NH3(g)          -58.61    -56.82    1.80  NH3
+  O2(g)            -3.66     -6.55   -2.89  O2
   Zn(OH)2(e)       -2.97      8.53   11.50  Zn(OH)2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
@@ -3118,7 +3121,7 @@ Hfo_w
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.750      Charge balance
-                                       pe  =  13.094      Adjusted to redox equilibrium
+                                       pe  =  13.093      Adjusted to redox equilibrium
       Specific Conductance (µS/cm,  25°C)  = 9912
                           Density (g/cm³)  =   1.00265
                                Volume (L)  =   1.00583
@@ -3143,20 +3146,20 @@ Hfo_w
    OH-             7.449e-08   5.672e-08    -7.128    -7.246    -0.118     -3.73
    H2O             5.551e+01   9.966e-01     1.744    -0.001     0.000     18.07
 H(0)          0.000e+00
-   H2              0.000e+00   0.000e+00   -42.849   -42.839     0.010     28.61
+   H2              0.000e+00   0.000e+00   -42.846   -42.836     0.010     28.61
 N(-3)         0.000e+00
-   NH4+            0.000e+00   0.000e+00   -54.169   -54.297    -0.128     18.15
-   NH3             0.000e+00   0.000e+00   -56.801   -56.791     0.010     24.42
-N(0)          1.547e-07
-   N2              7.733e-08   7.913e-08    -7.112    -7.102     0.010     29.29
-N(3)          7.631e-13
-   NO2-            7.631e-13   5.749e-13   -12.117   -12.240    -0.123     25.24
+   NH4+            0.000e+00   0.000e+00   -54.159   -54.287    -0.128     18.15
+   NH3             0.000e+00   0.000e+00   -56.792   -56.782     0.010     24.42
+N(0)          1.591e-07
+   N2              7.954e-08   8.139e-08    -7.099    -7.089     0.010     29.29
+N(3)          7.674e-13
+   NO2-            7.674e-13   5.781e-13   -12.115   -12.238    -0.123     25.24
 N(5)          1.000e-01
    NO3-            1.000e-01   7.534e-02    -1.000    -1.123    -0.123     29.77
 Na            9.980e-02
    Na+             9.980e-02   7.835e-02    -1.001    -1.106    -0.105     -1.09
-O(0)          3.854e-07
-   O2              1.927e-07   1.972e-07    -6.715    -6.705     0.010     30.40
+O(0)          3.967e-07
+   O2              1.983e-07   2.030e-07    -6.703    -6.693     0.010     30.40
 Zn            8.484e-05
    Zn+2            8.458e-05   3.181e-05    -4.073    -4.497    -0.425    -24.68
    ZnOH+           2.502e-07   1.955e-07    -6.602    -6.709    -0.107     (0)  
@@ -3171,9 +3174,9 @@ Zn            8.484e-05
   Fix_H+           -6.75     -6.75    0.00  H+
   H2(g)           -39.74    -42.84   -3.10  H2
   H2O(g)           -1.50     -0.00    1.50  H2O
-  N2(g)            -3.93     -7.10   -3.18  N2
-  NH3(g)          -58.59    -56.79    1.80  NH3
-  O2(g)            -3.81     -6.71   -2.89  O2
+  N2(g)            -3.91     -7.09   -3.18  N2
+  NH3(g)          -58.58    -56.78    1.80  NH3
+  O2(g)            -3.80     -6.69   -2.89  O2
   Zn(OH)2(e)       -2.50      9.00   11.50  Zn(OH)2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
@@ -3208,7 +3211,7 @@ Using pure phase assemblage 1.
 Phase               SI  log IAP  log K(T, P)   Initial       Final       Delta
 
 Fix_H+           -7.00    -7.00      0.00
-	 NaOH               is reactant       1.000e+01   1.000e+01  -7.649e-06
+	 NaOH               is reactant       1.000e+01   1.000e+01  -7.646e-06
 
 ------------------------------Surface composition------------------------------
 
@@ -3255,7 +3258,7 @@ Hfo_w
 ----------------------------Description of solution----------------------------
 
                                        pH  =   7.000      Charge balance
-                                       pe  =  12.809      Adjusted to redox equilibrium
+                                       pe  =  12.808      Adjusted to redox equilibrium
       Specific Conductance (µS/cm,  25°C)  = 9913
                           Density (g/cm³)  =   1.00265
                                Volume (L)  =   1.00583
@@ -3280,20 +3283,20 @@ Hfo_w
    H+              1.212e-07   1.000e-07    -6.917    -7.000    -0.083      0.00
    H2O             5.551e+01   9.966e-01     1.744    -0.001     0.000     18.07
 H(0)          0.000e+00
-   H2              0.000e+00   0.000e+00   -42.778   -42.768     0.010     28.61
+   H2              0.000e+00   0.000e+00   -42.775   -42.765     0.010     28.61
 N(-3)         0.000e+00
-   NH4+            0.000e+00   0.000e+00   -54.384   -54.512    -0.128     18.15
-   NH3             0.000e+00   0.000e+00   -56.767   -56.757     0.010     24.42
-N(0)          1.110e-07
-   N2              5.552e-08   5.682e-08    -7.256    -7.246     0.010     29.29
-N(3)          8.991e-13
-   NO2-            8.991e-13   6.773e-13   -12.046   -12.169    -0.123     25.24
+   NH4+            0.000e+00   0.000e+00   -54.374   -54.502    -0.128     18.15
+   NH3             0.000e+00   0.000e+00   -56.757   -56.747     0.010     24.42
+N(0)          1.143e-07
+   N2              5.714e-08   5.847e-08    -7.243    -7.233     0.010     29.29
+N(3)          9.042e-13
+   NO2-            9.042e-13   6.812e-13   -12.044   -12.167    -0.123     25.24
 N(5)          1.000e-01
    NO3-            1.000e-01   7.534e-02    -1.000    -1.123    -0.123     29.77
 Na            9.982e-02
    Na+             9.982e-02   7.837e-02    -1.001    -1.106    -0.105     -1.09
-O(0)          2.776e-07
-   O2              1.388e-07   1.420e-07    -6.858    -6.848     0.010     30.40
+O(0)          2.857e-07
+   O2              1.428e-07   1.462e-07    -6.845    -6.835     0.010     30.40
 Zn            7.503e-05
    Zn+2            7.460e-05   2.806e-05    -4.127    -4.552    -0.425    -24.68
    ZnOH+           3.925e-07   3.066e-07    -6.406    -6.513    -0.107     (0)  
@@ -3306,11 +3309,11 @@ Zn            7.503e-05
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
   Fix_H+           -7.00     -7.00    0.00  H+
-  H2(g)           -39.67    -42.77   -3.10  H2
+  H2(g)           -39.66    -42.77   -3.10  H2
   H2O(g)           -1.50     -0.00    1.50  H2O
-  N2(g)            -4.07     -7.25   -3.18  N2
-  NH3(g)          -58.55    -56.76    1.80  NH3
-  O2(g)            -3.96     -6.85   -2.89  O2
+  N2(g)            -4.06     -7.23   -3.18  N2
+  NH3(g)          -58.54    -56.75    1.80  NH3
+  O2(g)            -3.94     -6.84   -2.89  O2
   Zn(OH)2(e)       -2.05      9.45   11.50  Zn(OH)2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
@@ -3392,7 +3395,7 @@ Hfo_w
 ----------------------------Description of solution----------------------------
 
                                        pH  =   7.250      Charge balance
-                                       pe  =  12.523      Adjusted to redox equilibrium
+                                       pe  =  12.522      Adjusted to redox equilibrium
       Specific Conductance (µS/cm,  25°C)  = 9913
                           Density (g/cm³)  =   1.00265
                                Volume (L)  =   1.00583
@@ -3417,20 +3420,20 @@ Hfo_w
    H+              6.813e-08   5.623e-08    -7.167    -7.250    -0.083      0.00
    H2O             5.551e+01   9.966e-01     1.744    -0.001     0.000     18.07
 H(0)          0.000e+00
-   H2              0.000e+00   0.000e+00   -42.706   -42.696     0.010     28.61
+   H2              0.000e+00   0.000e+00   -42.704   -42.694     0.010     28.61
 N(-3)         0.000e+00
-   NH4+            0.000e+00   0.000e+00   -54.598   -54.727    -0.128     18.15
-   NH3             0.000e+00   0.000e+00   -56.731   -56.721     0.010     24.42
-N(0)          7.993e-08
-   N2              3.997e-08   4.090e-08    -7.398    -7.388     0.010     29.29
-N(3)          1.060e-12
-   NO2-            1.060e-12   7.985e-13   -11.975   -12.098    -0.123     25.24
+   NH4+            0.000e+00   0.000e+00   -54.589   -54.717    -0.128     18.15
+   NH3             0.000e+00   0.000e+00   -56.721   -56.711     0.010     24.42
+N(0)          8.225e-08
+   N2              4.113e-08   4.209e-08    -7.386    -7.376     0.010     29.29
+N(3)          1.066e-12
+   NO2-            1.066e-12   8.030e-13   -11.972   -12.095    -0.123     25.24
 N(5)          1.000e-01
    NO3-            1.000e-01   7.534e-02    -1.000    -1.123    -0.123     29.77
 Na            9.985e-02
    Na+             9.985e-02   7.839e-02    -1.001    -1.106    -0.105     -1.09
-O(0)          1.998e-07
-   O2              9.989e-08   1.022e-07    -7.000    -6.990     0.010     30.40
+O(0)          2.056e-07
+   O2              1.028e-07   1.052e-07    -6.988    -6.978     0.010     30.40
 Zn            6.248e-05
    Zn+2            6.181e-05   2.325e-05    -4.209    -4.634    -0.425    -24.68
    ZnOH+           5.783e-07   4.517e-07    -6.238    -6.345    -0.107     (0)  
@@ -3443,11 +3446,11 @@ Zn            6.248e-05
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
   Fix_H+           -7.25     -7.25    0.00  H+
-  H2(g)           -39.60    -42.70   -3.10  H2
+  H2(g)           -39.59    -42.69   -3.10  H2
   H2O(g)           -1.50     -0.00    1.50  H2O
-  N2(g)            -4.21     -7.39   -3.18  N2
-  NH3(g)          -58.52    -56.72    1.80  NH3
-  O2(g)            -4.10     -6.99   -2.89  O2
+  N2(g)            -4.20     -7.38   -3.18  N2
+  NH3(g)          -58.51    -56.71    1.80  NH3
+  O2(g)            -4.09     -6.98   -2.89  O2
   Zn(OH)2(e)       -1.64      9.86   11.50  Zn(OH)2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
@@ -3529,7 +3532,7 @@ Hfo_w
 ----------------------------Description of solution----------------------------
 
                                        pH  =   7.500      Charge balance
-                                       pe  =  12.237      Adjusted to redox equilibrium
+                                       pe  =  12.236      Adjusted to redox equilibrium
       Specific Conductance (µS/cm,  25°C)  = 9913
                           Density (g/cm³)  =   1.00265
                                Volume (L)  =   1.00583
@@ -3541,7 +3544,7 @@ Hfo_w
                          Temperature (°C)  =  25.00
                   Electrical balance (eq)  =  -2.288e-05
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.01
-                               Iterations  =  26
+                               Iterations  =  24
                                   Total H  = 1.110126e+02
                                   Total O  = 5.580630e+01
 
@@ -3554,20 +3557,20 @@ Hfo_w
    H+              3.831e-08   3.162e-08    -7.417    -7.500    -0.083      0.00
    H2O             5.551e+01   9.966e-01     1.744    -0.001     0.000     18.07
 H(0)          0.000e+00
-   H2              0.000e+00   0.000e+00   -42.635   -42.625     0.010     28.61
+   H2              0.000e+00   0.000e+00   -42.632   -42.622     0.010     28.61
 N(-3)         0.000e+00
-   NH4+            0.000e+00   0.000e+00   -54.813   -54.941    -0.128     18.15
-   NH3             0.000e+00   0.000e+00   -56.695   -56.685     0.010     24.42
-N(0)          5.752e-08
-   N2              2.876e-08   2.943e-08    -7.541    -7.531     0.010     29.29
-N(3)          1.249e-12
-   NO2-            1.249e-12   9.412e-13   -11.903   -12.026    -0.123     25.24
+   NH4+            0.000e+00   0.000e+00   -54.803   -54.931    -0.128     18.15
+   NH3             0.000e+00   0.000e+00   -56.685   -56.675     0.010     24.42
+N(0)          5.919e-08
+   N2              2.959e-08   3.028e-08    -7.529    -7.519     0.010     29.29
+N(3)          1.256e-12
+   NO2-            1.256e-12   9.466e-13   -11.901   -12.024    -0.123     25.24
 N(5)          1.000e-01
    NO3-            1.000e-01   7.534e-02    -1.000    -1.123    -0.123     29.77
 Na            9.988e-02
    Na+             9.988e-02   7.841e-02    -1.001    -1.106    -0.105     -1.09
-O(0)          1.438e-07
-   O2              7.189e-08   7.357e-08    -7.143    -7.133     0.010     30.40
+O(0)          1.480e-07
+   O2              7.399e-08   7.571e-08    -7.131    -7.121     0.010     30.40
 Zn            4.944e-05
    Zn+2            4.841e-05   1.821e-05    -4.315    -4.740    -0.425    -24.68
    ZnOH+           8.055e-07   6.292e-07    -6.094    -6.201    -0.107     (0)  
@@ -3582,9 +3585,9 @@ Zn            4.944e-05
   Fix_H+           -7.50     -7.50    0.00  H+
   H2(g)           -39.52    -42.62   -3.10  H2
   H2O(g)           -1.50     -0.00    1.50  H2O
-  N2(g)            -4.36     -7.53   -3.18  N2
-  NH3(g)          -58.48    -56.69    1.80  NH3
-  O2(g)            -4.24     -7.13   -2.89  O2
+  N2(g)            -4.34     -7.52   -3.18  N2
+  NH3(g)          -58.47    -56.68    1.80  NH3
+  O2(g)            -4.23     -7.12   -2.89  O2
   Zn(OH)2(e)       -1.24     10.26   11.50  Zn(OH)2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
@@ -3666,7 +3669,7 @@ Hfo_w
 ----------------------------Description of solution----------------------------
 
                                        pH  =   7.750      Charge balance
-                                       pe  =  11.951      Adjusted to redox equilibrium
+                                       pe  =  11.950      Adjusted to redox equilibrium
       Specific Conductance (µS/cm,  25°C)  = 9914
                           Density (g/cm³)  =   1.00265
                                Volume (L)  =   1.00583
@@ -3691,20 +3694,20 @@ Hfo_w
    H+              2.155e-08   1.778e-08    -7.667    -7.750    -0.083      0.00
    H2O             5.551e+01   9.966e-01     1.744    -0.001     0.000     18.07
 H(0)          0.000e+00
-   H2              0.000e+00   0.000e+00   -42.563   -42.553     0.010     28.61
+   H2              0.000e+00   0.000e+00   -42.560   -42.550     0.010     28.61
 N(-3)         0.000e+00
-   NH4+            0.000e+00   0.000e+00   -55.025   -55.153    -0.128     18.15
-   NH3             0.000e+00   0.000e+00   -56.657   -56.647     0.010     24.42
-N(0)          4.165e-08
-   N2              2.082e-08   2.131e-08    -7.681    -7.671     0.010     29.29
-N(3)          1.474e-12
-   NO2-            1.474e-12   1.111e-12   -11.831   -11.954    -0.123     25.24
+   NH4+            0.000e+00   0.000e+00   -55.015   -55.143    -0.128     18.15
+   NH3             0.000e+00   0.000e+00   -56.647   -56.637     0.010     24.42
+N(0)          4.285e-08
+   N2              2.142e-08   2.192e-08    -7.669    -7.659     0.010     29.29
+N(3)          1.483e-12
+   NO2-            1.483e-12   1.117e-12   -11.829   -11.952    -0.123     25.24
 N(5)          1.000e-01
    NO3-            1.000e-01   7.534e-02    -1.000    -1.123    -0.123     29.77
 Na            9.991e-02
    Na+             9.991e-02   7.844e-02    -1.000    -1.105    -0.105     -1.09
-O(0)          1.032e-07
-   O2              5.162e-08   5.282e-08    -7.287    -7.277     0.010     30.40
+O(0)          1.062e-07
+   O2              5.312e-08   5.436e-08    -7.275    -7.265     0.010     30.40
 Zn            3.752e-05
    Zn+2            3.594e-05   1.352e-05    -4.444    -4.869    -0.425    -24.68
    ZnOH+           1.063e-06   8.307e-07    -5.973    -6.081    -0.107     (0)  
@@ -3719,9 +3722,9 @@ Zn            3.752e-05
   Fix_H+           -7.75     -7.75    0.00  H+
   H2(g)           -39.45    -42.55   -3.10  H2
   H2O(g)           -1.50     -0.00    1.50  H2O
-  N2(g)            -4.50     -7.67   -3.18  N2
-  NH3(g)          -58.44    -56.65    1.80  NH3
-  O2(g)            -4.38     -7.28   -2.89  O2
+  N2(g)            -4.48     -7.66   -3.18  N2
+  NH3(g)          -58.43    -56.64    1.80  NH3
+  O2(g)            -4.37     -7.26   -2.89  O2
   Zn(OH)2(e)       -0.87     10.63   11.50  Zn(OH)2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
@@ -3803,7 +3806,7 @@ Hfo_w
 ----------------------------Description of solution----------------------------
 
                                        pH  =   8.000      Charge balance
-                                       pe  =  11.666      Adjusted to redox equilibrium
+                                       pe  =  11.665      Adjusted to redox equilibrium
       Specific Conductance (µS/cm,  25°C)  = 9914
                           Density (g/cm³)  =   1.00265
                                Volume (L)  =   1.00583
@@ -3828,20 +3831,20 @@ Hfo_w
    H+              1.212e-08   1.000e-08    -7.917    -8.000    -0.083      0.00
    H2O             5.551e+01   9.966e-01     1.744    -0.001     0.000     18.07
 H(0)          0.000e+00
-   H2              0.000e+00   0.000e+00   -42.492   -42.482     0.010     28.61
+   H2              0.000e+00   0.000e+00   -42.489   -42.479     0.010     28.61
 N(-3)         0.000e+00
-   NH4+            0.000e+00   0.000e+00   -55.241   -55.369    -0.128     18.15
-   NH3             0.000e+00   0.000e+00   -56.624   -56.614     0.010     24.42
-N(0)          2.979e-08
-   N2              1.490e-08   1.524e-08    -7.827    -7.817     0.010     29.29
-N(3)          1.736e-12
-   NO2-            1.736e-12   1.308e-12   -11.760   -11.883    -0.123     25.24
+   NH4+            0.000e+00   0.000e+00   -55.231   -55.359    -0.128     18.15
+   NH3             0.000e+00   0.000e+00   -56.614   -56.604     0.010     24.42
+N(0)          3.066e-08
+   N2              1.533e-08   1.569e-08    -7.814    -7.804     0.010     29.29
+N(3)          1.746e-12
+   NO2-            1.746e-12   1.315e-12   -11.758   -11.881    -0.123     25.24
 N(5)          1.000e-01
    NO3-            1.000e-01   7.534e-02    -1.000    -1.123    -0.123     29.77
 Na            9.993e-02
    Na+             9.993e-02   7.845e-02    -1.000    -1.105    -0.105     -1.09
-O(0)          7.448e-08
-   O2              3.724e-08   3.811e-08    -7.429    -7.419     0.010     30.40
+O(0)          7.664e-08
+   O2              3.832e-08   3.921e-08    -7.417    -7.407     0.010     30.40
 Zn            2.762e-05
    Zn+2            2.514e-05   9.458e-06    -4.600    -5.024    -0.425    -24.68
    ZnOH+           1.323e-06   1.033e-06    -5.878    -5.986    -0.107     (0)  
@@ -3856,9 +3859,9 @@ Zn            2.762e-05
   Fix_H+           -8.00     -8.00    0.00  H+
   H2(g)           -39.38    -42.48   -3.10  H2
   H2O(g)           -1.50     -0.00    1.50  H2O
-  N2(g)            -4.64     -7.82   -3.18  N2
-  NH3(g)          -58.41    -56.61    1.80  NH3
-  O2(g)            -4.53     -7.42   -2.89  O2
+  N2(g)            -4.63     -7.80   -3.18  N2
+  NH3(g)          -58.40    -56.60    1.80  NH3
+  O2(g)            -4.51     -7.41   -2.89  O2
   Zn(OH)2(e)       -0.53     10.97   11.50  Zn(OH)2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
diff --git a/ex8.sel b/ex8.sel
index 880c923a..4d7ab7a7 100644
--- a/ex8.sel
+++ b/ex8.sel
@@ -1,27 +1,27 @@
          sim	       state	        soln	      dist_x	        time	        step	          pH	          pe	    reaction	        temp	         Alk	          mu	    mass_H2O	      charge	     pct_err	      m_Zn+2	 m_Hfo_wOZn+	 m_Hfo_sOZn+	
-           5	       react	           1	         -99	           0	           1	           5	     15.0946	         -99	      25.000	-1.21142e-05	   0.0999427	    0.999998	-0.000112255	    -0.05616	  9.9667e-08	  1.3174e-11	  3.1450e-10	
-           6	       react	           1	         -99	           0	           1	        5.25	     14.8088	         -99	      25.000	-6.81073e-06	   0.0999508	    0.999998	-9.66739e-05	  -0.0483609	  9.9094e-08	  3.6062e-11	  8.6083e-10	
-           7	       react	           1	         -99	           0	           1	         5.5	     14.5231	         -99	      25.000	 -3.8271e-06	   0.0999584	    0.999998	-8.21358e-05	  -0.0410851	  9.7570e-08	  9.7072e-11	  2.3165e-09	
-           8	       react	           1	         -99	           0	           1	        5.75	     14.2374	         -99	      25.000	-2.14703e-06	   0.0999652	    0.999999	-6.88825e-05	  -0.0344533	  9.3666e-08	  2.5380e-10	  6.0522e-09	
-           9	       react	           1	         -99	           0	           1	           6	     13.9517	         -99	      25.000	-1.19828e-06	   0.0999713	    0.999999	-5.70006e-05	  -0.0285086	  8.4496e-08	  6.2324e-10	  1.4836e-08	
-          10	       react	           1	         -99	           0	           1	        6.25	      13.666	         -99	      25.000	-6.57701e-07	   0.0999766	    0.999999	-4.64735e-05	  -0.0232422	  6.6729e-08	  1.3432e-09	  3.1864e-08	
-          11	       react	           1	         -99	           0	           1	         6.5	     13.3803	         -99	      25.000	-3.41177e-07	   0.0999813	    0.999999	 -3.7219e-05	   -0.018613	  4.2359e-08	  2.3391e-09	  5.5230e-08	
-          12	       react	           1	         -99	           0	           1	        6.75	     13.0946	         -99	      25.000	-1.40904e-07	   0.0999854	    0.999999	-2.91148e-05	  -0.0145595	  2.1076e-08	  3.2169e-09	  7.5642e-08	
-          13	       react	           1	         -99	           0	           1	           7	     12.8088	         -99	      25.000	 1.13439e-08	   0.0999891	           1	-2.20135e-05	   -0.011008	  8.7607e-09	  3.7285e-09	  8.7461e-08	
-          14	       react	           1	         -99	           0	           1	        7.25	     12.5231	         -99	      25.000	 1.67438e-07	   0.0999923	           1	-1.57484e-05	  -0.0078748	  3.3044e-09	  3.9562e-09	  9.2704e-08	
-          15	       react	           1	         -99	           0	           1	         7.5	     12.2374	         -99	      25.000	 3.80557e-07	   0.0999953	           1	-1.01328e-05	 -0.00506665	  1.1918e-09	  4.0447e-09	  9.4738e-08	
-          16	       react	           1	         -99	           0	           1	        7.75	     11.9517	         -99	      25.000	 7.23295e-07	   0.0999982	           1	-4.96214e-06	 -0.00248112	  4.2167e-10	  4.0771e-09	  9.5483e-08	
-          17	       react	           1	         -99	           0	           1	           8	      11.666	         -99	      25.000	  1.3124e-06	    0.100001	           1	 -1.7871e-08	 -8.9354e-06	  1.4817e-10	  4.0887e-09	  9.5749e-08	
-          20	       react	           2	         -99	           0	           1	           5	     15.0946	         -99	      25.000	-1.21096e-05	    0.100042	    0.999998	-0.000112354	  -0.0562096	  9.9686e-05	  1.3167e-08	  2.9577e-07	
-          21	       react	           2	         -99	           0	           1	        5.25	     14.8088	         -99	      25.000	-6.80176e-06	     0.10005	    0.999998	-9.68903e-05	  -0.0484692	  9.9221e-05	  3.6026e-08	  7.3398e-07	
-          22	       react	           2	         -99	           0	           1	         5.5	     14.5231	         -99	      25.000	-3.81085e-06	    0.100056	    0.999998	-8.25933e-05	   -0.041314	  9.8302e-05	  9.7147e-08	  1.5849e-06	
-          23	       react	           2	         -99	           0	           1	        5.75	     14.2374	         -99	      25.000	 -2.1182e-06	    0.100062	    0.999999	-6.96993e-05	   -0.034862	  9.6949e-05	  2.5852e-07	  2.7639e-06	
-          24	       react	           2	         -99	           0	           1	           6	     13.9517	         -99	      25.000	-1.14729e-06	    0.100066	    0.999999	-5.82072e-05	  -0.0291122	  9.5439e-05	  6.8198e-07	  3.8284e-06	
-          25	       react	           2	         -99	           0	           1	        6.25	      13.666	         -99	      25.000	-5.67452e-07	    0.100069	    0.999999	 -4.8109e-05	  -0.0240603	  9.3655e-05	  1.7788e-06	  4.4775e-06	
-          26	       react	           2	         -99	           0	           1	         6.5	     13.3802	         -99	      25.000	-1.82222e-07	    0.100071	           1	-3.95664e-05	  -0.0197871	  9.0590e-05	  4.4736e-06	  4.7812e-06	
-          27	       react	           2	         -99	           0	           1	        6.75	     13.0945	         -99	      25.000	 1.33839e-07	    0.100068	           1	-3.28749e-05	  -0.0164401	  8.4578e-05	  1.0254e-05	  4.9050e-06	
-          28	       react	           2	         -99	           0	           1	           7	     12.8088	         -99	      25.000	  4.7235e-07	     0.10006	           1	-2.81879e-05	  -0.0140959	  7.4599e-05	  2.0021e-05	  4.9534e-06	
-          29	       react	           2	         -99	           0	           1	        7.25	     12.5231	         -99	      25.000	 9.25371e-07	    0.100049	           1	-2.51184e-05	  -0.0125608	  6.1808e-05	  3.2551e-05	  4.9732e-06	
-          30	       react	           2	         -99	           0	           1	         7.5	     12.2374	         -99	      25.000	 1.63108e-06	    0.100037	           1	-2.28778e-05	  -0.0114402	  4.8410e-05	  4.5580e-05	  4.9823e-06	
-          31	       react	           2	         -99	           0	           1	        7.75	     11.9514	         -99	      25.000	 2.83165e-06	    0.100026	           1	-2.08025e-05	  -0.0104023	  3.5937e-05	  5.7490e-05	  4.9870e-06	
-          32	       react	           2	         -99	           0	           1	           8	      11.666	         -99	      25.000	 4.94809e-06	    0.100017	           1	-1.85413e-05	 -0.00927139	  2.5143e-05	  6.7388e-05	  4.9897e-06	
+           5	       react	           1	         -99	           0	           1	           5	     15.0933	         -99	      25.000	-1.21142e-05	   0.0999426	    0.999998	-0.000112255	  -0.0561601	  9.9667e-08	  1.3174e-11	  3.1450e-10	
+           6	       react	           1	         -99	           0	           1	        5.25	     14.8076	         -99	      25.000	-6.81073e-06	   0.0999508	    0.999998	-9.66739e-05	  -0.0483609	  9.9094e-08	  3.6062e-11	  8.6083e-10	
+           7	       react	           1	         -99	           0	           1	         5.5	     14.5219	         -99	      25.000	 -3.8271e-06	   0.0999584	    0.999998	-8.21358e-05	  -0.0410851	  9.7570e-08	  9.7072e-11	  2.3165e-09	
+           8	       react	           1	         -99	           0	           1	        5.75	     14.2362	         -99	      25.000	-2.14703e-06	   0.0999652	    0.999999	-6.88825e-05	  -0.0344533	  9.3666e-08	  2.5380e-10	  6.0522e-09	
+           9	       react	           1	         -99	           0	           1	           6	     13.9505	         -99	      25.000	-1.19828e-06	   0.0999713	    0.999999	-5.70006e-05	  -0.0285086	  8.4496e-08	  6.2324e-10	  1.4836e-08	
+          10	       react	           1	         -99	           0	           1	        6.25	     13.6647	         -99	      25.000	-6.57701e-07	   0.0999766	    0.999999	-4.64735e-05	  -0.0232422	  6.6729e-08	  1.3432e-09	  3.1864e-08	
+          11	       react	           1	         -99	           0	           1	         6.5	      13.379	         -99	      25.000	-3.41177e-07	   0.0999813	    0.999999	 -3.7219e-05	   -0.018613	  4.2359e-08	  2.3391e-09	  5.5230e-08	
+          12	       react	           1	         -99	           0	           1	        6.75	     13.0933	         -99	      25.000	-1.40904e-07	   0.0999854	    0.999999	-2.91148e-05	  -0.0145595	  2.1076e-08	  3.2169e-09	  7.5642e-08	
+          13	       react	           1	         -99	           0	           1	           7	     12.8076	         -99	      25.000	 1.13439e-08	   0.0999891	           1	-2.20135e-05	   -0.011008	  8.7607e-09	  3.7285e-09	  8.7461e-08	
+          14	       react	           1	         -99	           0	           1	        7.25	     12.5219	         -99	      25.000	 1.67438e-07	   0.0999923	           1	-1.57484e-05	 -0.00787483	  3.3044e-09	  3.9562e-09	  9.2704e-08	
+          15	       react	           1	         -99	           0	           1	         7.5	     12.2362	         -99	      25.000	 3.80557e-07	   0.0999953	           1	-1.01328e-05	 -0.00506665	  1.1918e-09	  4.0447e-09	  9.4738e-08	
+          16	       react	           1	         -99	           0	           1	        7.75	     11.9505	         -99	      25.000	 7.23295e-07	   0.0999982	           1	-4.96214e-06	 -0.00248112	  4.2167e-10	  4.0771e-09	  9.5483e-08	
+          17	       react	           1	         -99	           0	           1	           8	     11.6647	         -99	      25.000	  1.3124e-06	    0.100001	           1	 -1.7871e-08	 -8.9354e-06	  1.4817e-10	  4.0887e-09	  9.5749e-08	
+          20	       react	           2	         -99	           0	           1	           5	     15.0933	         -99	      25.000	-1.21096e-05	    0.100042	    0.999998	-0.000112354	  -0.0562096	  9.9686e-05	  1.3167e-08	  2.9577e-07	
+          21	       react	           2	         -99	           0	           1	     5.25086	     14.8066	         -99	      25.000	-6.78832e-06	     0.10005	    0.999998	-9.68392e-05	  -0.0484436	  9.9219e-05	  3.6149e-08	  7.3612e-07	
+          22	       react	           2	         -99	           0	           1	         5.5	     14.5219	         -99	      25.000	-3.81085e-06	    0.100056	    0.999998	-8.25933e-05	   -0.041314	  9.8302e-05	  9.7147e-08	  1.5849e-06	
+          23	       react	           2	         -99	           0	           1	        5.75	     14.2362	         -99	      25.000	 -2.1182e-06	    0.100062	    0.999999	-6.96993e-05	   -0.034862	  9.6949e-05	  2.5852e-07	  2.7639e-06	
+          24	       react	           2	         -99	           0	           1	           6	     13.9505	         -99	      25.000	-1.14729e-06	    0.100066	    0.999999	-5.82072e-05	  -0.0291122	  9.5439e-05	  6.8198e-07	  3.8284e-06	
+          25	       react	           2	         -99	           0	           1	        6.25	     13.6647	         -99	      25.000	-5.67452e-07	    0.100069	    0.999999	 -4.8109e-05	  -0.0240603	  9.3655e-05	  1.7788e-06	  4.4775e-06	
+          26	       react	           2	         -99	           0	           1	         6.5	      13.379	         -99	      25.000	-1.82222e-07	    0.100071	           1	-3.95664e-05	  -0.0197871	  9.0590e-05	  4.4736e-06	  4.7812e-06	
+          27	       react	           2	         -99	           0	           1	        6.75	     13.0932	         -99	      25.000	 1.33839e-07	    0.100068	           1	-3.28749e-05	  -0.0164401	  8.4578e-05	  1.0254e-05	  4.9050e-06	
+          28	       react	           2	         -99	           0	           1	           7	     12.8076	         -99	      25.000	  4.7235e-07	     0.10006	           1	-2.81879e-05	  -0.0140959	  7.4599e-05	  2.0021e-05	  4.9534e-06	
+          29	       react	           2	         -99	           0	           1	        7.25	     12.5219	         -99	      25.000	 9.25371e-07	    0.100049	           1	-2.51184e-05	  -0.0125608	  6.1808e-05	  3.2551e-05	  4.9732e-06	
+          30	       react	           2	         -99	           0	           1	         7.5	     12.2362	         -99	      25.000	 1.63108e-06	    0.100037	           1	-2.28778e-05	  -0.0114402	  4.8410e-05	  4.5580e-05	  4.9823e-06	
+          31	       react	           2	         -99	           0	           1	        7.75	     11.9502	         -99	      25.000	 2.83165e-06	    0.100026	           1	-2.08025e-05	  -0.0104023	  3.5937e-05	  5.7490e-05	  4.9870e-06	
+          32	       react	           2	         -99	           0	           1	           8	     11.6647	         -99	      25.000	 4.94809e-06	    0.100017	           1	-1.85413e-05	 -0.00927139	  2.5143e-05	  6.7388e-05	  4.9897e-06	
diff --git a/ex9.out b/ex9.out
index 349e2e55..e47a77a9 100644
--- a/ex9.out
+++ b/ex9.out
@@ -181,7 +181,7 @@ Initial solution 1.
 ----------------------------Description of solution----------------------------
 
                                        pH  =   7.000    
-                                       pe  =  13.629      Equilibrium with O2(g)
+                                       pe  =  13.625      Equilibrium with O2(g)
       Specific Conductance (µS/cm,  25°C)  = 1190
                           Density (g/cm³)  =   0.99747
                                Volume (L)  =   1.00315
@@ -214,7 +214,7 @@ Fe_di         1.000e-04
    Fe_diCl+        9.148e-07   8.240e-07    -6.039    -6.084    -0.045     (0)  
    Fe_diOH+        2.284e-07   2.057e-07    -6.641    -6.687    -0.045     (0)  
 H(0)          0.000e+00
-   H2              0.000e+00   0.000e+00   -44.410   -44.409     0.001     28.61
+   H2              0.000e+00   0.000e+00   -44.401   -44.400     0.001     28.61
 Na            1.000e-02
    Na+             1.000e-02   9.022e-03    -2.000    -2.045    -0.045     -1.38
 O(0)          5.465e-04
@@ -224,7 +224,7 @@ O(0)          5.465e-04
 
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
-  H2(g)           -41.31    -44.41   -3.10  H2
+  H2(g)           -41.30    -44.40   -3.10  H2
   H2O(g)           -1.50     -0.00    1.50  H2O
   Halite           -5.65     -4.08    1.57  NaCl
   O2(g)            -0.67     -3.56   -2.89  O2	 Pressure   0.2 atm, phi 1.000
@@ -270,7 +270,7 @@ O2(g)            -0.67    -3.56     -2.89    1.000e+01   1.000e+01  -2.669e-07
 ----------------------------Description of solution----------------------------
 
                                        pH  =   6.045      Charge balance
-                                       pe  =  14.585      Adjusted to redox equilibrium
+                                       pe  =  14.580      Adjusted to redox equilibrium
       Specific Conductance (µS/cm,  25°C)  = 1191
                           Density (g/cm³)  =   0.99747
                                Volume (L)  =   1.00315
@@ -280,7 +280,7 @@ O2(g)            -0.67    -3.56     -2.89    1.000e+01   1.000e+01  -2.669e-07
                        Mass of water (kg)  =   1.000e+00
                  Total alkalinity (eq/kg)  =   1.298e-06
                          Temperature (°C)  =  25.00
-                  Electrical balance (eq)  =   8.209e-16
+                  Electrical balance (eq)  =   8.348e-16
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
                                Iterations  = 208 (195 overall)
                                   Total H  = 1.110124e+02
@@ -317,7 +317,7 @@ Fe_tri        1.067e-06
    Fe_triCl3       3.360e-18   3.368e-18   -17.474   -17.473     0.001     (0)  
    Fe_tri3(OH)4+5   3.491e-19   2.556e-20   -18.457   -19.592    -1.135     (0)  
 H(0)          0.000e+00
-   H2              0.000e+00   0.000e+00   -44.410   -44.409     0.001     28.61
+   H2              0.000e+00   0.000e+00   -44.401   -44.400     0.001     28.61
 Na            1.000e-02
    Na+             1.000e-02   9.022e-03    -2.000    -2.045    -0.045     -1.38
 O(0)          5.465e-04
@@ -328,7 +328,7 @@ O(0)          5.465e-04
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
   Goethite          6.64      5.64   -1.00  Fe_triOOH
-  H2(g)           -41.31    -44.41   -3.10  H2
+  H2(g)           -41.30    -44.40   -3.10  H2
   H2O(g)           -1.50     -0.00    1.50  H2O
   Halite           -5.65     -4.08    1.57  NaCl
   O2(g)            -0.67     -3.56   -2.89  O2	 Pressure   0.2 atm, phi 1.000
@@ -370,7 +370,7 @@ O2(g)            -0.67    -3.56     -2.89    1.000e+01   1.000e+01  -1.858e-07
 ----------------------------Description of solution----------------------------
 
                                        pH  =   5.807      Charge balance
-                                       pe  =  14.823      Adjusted to redox equilibrium
+                                       pe  =  14.818      Adjusted to redox equilibrium
       Specific Conductance (µS/cm,  25°C)  = 1191
                           Density (g/cm³)  =   0.99747
                                Volume (L)  =   1.00315
@@ -380,7 +380,7 @@ O2(g)            -0.67    -3.56     -2.89    1.000e+01   1.000e+01  -1.858e-07
                        Mass of water (kg)  =   1.000e+00
                  Total alkalinity (eq/kg)  =   2.041e-06
                          Temperature (°C)  =  25.00
-                  Electrical balance (eq)  =   8.134e-16
+                  Electrical balance (eq)  =   8.290e-16
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
                                Iterations  =  27
                                   Total H  = 1.110124e+02
@@ -417,7 +417,7 @@ Fe_tri        1.810e-06
    Fe_triCl3       1.785e-17   1.790e-17   -16.748   -16.747     0.001     (0)  
    Fe_tri3(OH)4+5   5.855e-18   4.288e-19   -17.232   -18.368    -1.135     (0)  
 H(0)          0.000e+00
-   H2              0.000e+00   0.000e+00   -44.410   -44.409     0.001     28.61
+   H2              0.000e+00   0.000e+00   -44.401   -44.400     0.001     28.61
 Na            1.000e-02
    Na+             1.000e-02   9.022e-03    -2.000    -2.045    -0.045     -1.38
 O(0)          5.465e-04
@@ -428,7 +428,7 @@ O(0)          5.465e-04
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
   Goethite          6.66      5.66   -1.00  Fe_triOOH
-  H2(g)           -41.31    -44.41   -3.10  H2
+  H2(g)           -41.30    -44.40   -3.10  H2
   H2O(g)           -1.50     -0.00    1.50  H2O
   Halite           -5.65     -4.08    1.57  NaCl
   O2(g)            -0.67     -3.56   -2.89  O2	 Pressure   0.2 atm, phi 1.000
@@ -470,7 +470,7 @@ O2(g)            -0.67    -3.56     -2.89    1.000e+01   1.000e+01  -4.073e-07
 ----------------------------Description of solution----------------------------
 
                                        pH  =   5.522      Charge balance
-                                       pe  =  15.107      Adjusted to redox equilibrium
+                                       pe  =  15.103      Adjusted to redox equilibrium
       Specific Conductance (µS/cm,  25°C)  = 1192
                           Density (g/cm³)  =   0.99747
                                Volume (L)  =   1.00315
@@ -480,7 +480,7 @@ O2(g)            -0.67    -3.56     -2.89    1.000e+01   1.000e+01  -4.073e-07
                        Mass of water (kg)  =   1.000e+00
                  Total alkalinity (eq/kg)  =   3.670e-06
                          Temperature (°C)  =  25.00
-                  Electrical balance (eq)  =   9.043e-16
+                  Electrical balance (eq)  =   9.147e-16
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
                                Iterations  =  67
                                   Total H  = 1.110124e+02
@@ -517,7 +517,7 @@ Fe_tri        3.439e-06
    Fe_tri3(OH)4+5   1.621e-16   1.188e-17   -15.790   -16.925    -1.135     (0)  
    Fe_triCl3       1.296e-16   1.299e-16   -15.888   -15.887     0.001     (0)  
 H(0)          0.000e+00
-   H2              0.000e+00   0.000e+00   -44.410   -44.409     0.001     28.61
+   H2              0.000e+00   0.000e+00   -44.401   -44.400     0.001     28.61
 Na            1.000e-02
    Na+             1.000e-02   9.022e-03    -2.000    -2.045    -0.045     -1.38
 O(0)          5.465e-04
@@ -528,7 +528,7 @@ O(0)          5.465e-04
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
   Goethite          6.66      5.66   -1.00  Fe_triOOH
-  H2(g)           -41.31    -44.41   -3.10  H2
+  H2(g)           -41.30    -44.40   -3.10  H2
   H2O(g)           -1.50     -0.00    1.50  H2O
   Halite           -5.65     -4.08    1.57  NaCl
   O2(g)            -0.67     -3.56   -2.89  O2	 Pressure   0.2 atm, phi 1.000
@@ -570,7 +570,7 @@ O2(g)            -0.67    -3.56     -2.89    1.000e+01   1.000e+01  -4.928e-07
 ----------------------------Description of solution----------------------------
 
                                        pH  =   5.324      Charge balance
-                                       pe  =  15.305      Adjusted to redox equilibrium
+                                       pe  =  15.301      Adjusted to redox equilibrium
       Specific Conductance (µS/cm,  25°C)  = 1192
                           Density (g/cm³)  =   0.99747
                                Volume (L)  =   1.00315
@@ -580,7 +580,7 @@ O2(g)            -0.67    -3.56     -2.89    1.000e+01   1.000e+01  -4.928e-07
                        Mass of water (kg)  =   1.000e+00
                  Total alkalinity (eq/kg)  =   5.641e-06
                          Temperature (°C)  =  25.00
-                  Electrical balance (eq)  =   6.887e-15
+                  Electrical balance (eq)  =   6.902e-15
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
                                Iterations  =  26
                                   Total H  = 1.110124e+02
@@ -617,7 +617,7 @@ Fe_tri        5.410e-06
    Fe_tri3(OH)4+5   1.600e-15   1.172e-16   -14.796   -15.931    -1.135     (0)  
    Fe_triCl3       5.101e-16   5.113e-16   -15.292   -15.291     0.001     (0)  
 H(0)          0.000e+00
-   H2              0.000e+00   0.000e+00   -44.410   -44.409     0.001     28.61
+   H2              0.000e+00   0.000e+00   -44.401   -44.400     0.001     28.61
 Na            1.000e-02
    Na+             1.000e-02   9.022e-03    -2.000    -2.045    -0.045     -1.38
 O(0)          5.465e-04
@@ -628,7 +628,7 @@ O(0)          5.465e-04
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
   Goethite          6.66      5.66   -1.00  Fe_triOOH
-  H2(g)           -41.31    -44.41   -3.10  H2
+  H2(g)           -41.30    -44.40   -3.10  H2
   H2O(g)           -1.50     -0.00    1.50  H2O
   Halite           -5.65     -4.08    1.57  NaCl
   O2(g)            -0.67     -3.56   -2.89  O2	 Pressure   0.2 atm, phi 1.000
@@ -670,7 +670,7 @@ O2(g)            -0.67    -3.56     -2.89    1.000e+01   1.000e+01  -4.731e-07
 ----------------------------Description of solution----------------------------
 
                                        pH  =   5.195      Charge balance
-                                       pe  =  15.435      Adjusted to redox equilibrium
+                                       pe  =  15.430      Adjusted to redox equilibrium
       Specific Conductance (µS/cm,  25°C)  = 1193
                           Density (g/cm³)  =   0.99747
                                Volume (L)  =   1.00315
@@ -680,7 +680,7 @@ O2(g)            -0.67    -3.56     -2.89    1.000e+01   1.000e+01  -4.731e-07
                        Mass of water (kg)  =   1.000e+00
                  Total alkalinity (eq/kg)  =   7.533e-06
                          Temperature (°C)  =  25.00
-                  Electrical balance (eq)  =   6.899e-15
+                  Electrical balance (eq)  =   6.918e-15
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
                                Iterations  =  24
                                   Total H  = 1.110124e+02
@@ -717,7 +717,7 @@ Fe_tri        7.302e-06
    Fe_tri3(OH)4+5   7.125e-15   5.221e-16   -14.147   -15.282    -1.135     (0)  
    Fe_triCl3       1.248e-15   1.251e-15   -14.904   -14.903     0.001     (0)  
 H(0)          0.000e+00
-   H2              0.000e+00   0.000e+00   -44.410   -44.409     0.001     28.61
+   H2              0.000e+00   0.000e+00   -44.401   -44.400     0.001     28.61
 Na            1.000e-02
    Na+             1.000e-02   9.022e-03    -2.000    -2.045    -0.045     -1.38
 O(0)          5.465e-04
@@ -728,7 +728,7 @@ O(0)          5.465e-04
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
   Goethite          6.66      5.66   -1.00  Fe_triOOH
-  H2(g)           -41.31    -44.41   -3.10  H2
+  H2(g)           -41.30    -44.40   -3.10  H2
   H2O(g)           -1.50     -0.00    1.50  H2O
   Halite           -5.65     -4.08    1.57  NaCl
   O2(g)            -0.67     -3.56   -2.89  O2	 Pressure   0.2 atm, phi 1.000
@@ -770,7 +770,7 @@ O2(g)            -0.67    -3.56     -2.89    1.000e+01   1.000e+01  -6.071e-07
 ----------------------------Description of solution----------------------------
 
                                        pH  =   5.072      Charge balance
-                                       pe  =  15.557      Adjusted to redox equilibrium
+                                       pe  =  15.553      Adjusted to redox equilibrium
       Specific Conductance (µS/cm,  25°C)  = 1194
                           Density (g/cm³)  =   0.99747
                                Volume (L)  =   1.00315
@@ -780,7 +780,7 @@ O2(g)            -0.67    -3.56     -2.89    1.000e+01   1.000e+01  -6.071e-07
                        Mass of water (kg)  =   1.000e+00
                  Total alkalinity (eq/kg)  =   9.960e-06
                          Temperature (°C)  =  25.00
-                  Electrical balance (eq)  =   6.911e-15
+                  Electrical balance (eq)  =   6.935e-15
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
                                Iterations  =  24
                                   Total H  = 1.110124e+02
@@ -817,7 +817,7 @@ Fe_tri        9.729e-06
    Fe_tri3(OH)4+5   2.927e-14   2.145e-15   -13.534   -14.668    -1.135     (0)  
    Fe_triCl3       2.912e-15   2.919e-15   -14.536   -14.535     0.001     (0)  
 H(0)          0.000e+00
-   H2              0.000e+00   0.000e+00   -44.410   -44.409     0.001     28.61
+   H2              0.000e+00   0.000e+00   -44.401   -44.400     0.001     28.61
 Na            1.000e-02
    Na+             1.000e-02   9.022e-03    -2.000    -2.045    -0.045     -1.38
 O(0)          5.465e-04
@@ -828,7 +828,7 @@ O(0)          5.465e-04
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
   Goethite          6.66      5.66   -1.00  Fe_triOOH
-  H2(g)           -41.31    -44.41   -3.10  H2
+  H2(g)           -41.30    -44.40   -3.10  H2
   H2O(g)           -1.50     -0.00    1.50  H2O
   Halite           -5.65     -4.08    1.57  NaCl
   O2(g)            -0.67     -3.56   -2.89  O2	 Pressure   0.2 atm, phi 1.000
@@ -870,7 +870,7 @@ O2(g)            -0.67    -3.56     -2.89    1.000e+01   1.000e+01  -6.211e-07
 ----------------------------Description of solution----------------------------
 
                                        pH  =   4.976      Charge balance
-                                       pe  =  15.653      Adjusted to redox equilibrium
+                                       pe  =  15.649      Adjusted to redox equilibrium
       Specific Conductance (µS/cm,  25°C)  = 1194
                           Density (g/cm³)  =   0.99747
                                Volume (L)  =   1.00314
@@ -880,7 +880,7 @@ O2(g)            -0.67    -3.56     -2.89    1.000e+01   1.000e+01  -6.211e-07
                        Mass of water (kg)  =   1.000e+00
                  Total alkalinity (eq/kg)  =   1.244e-05
                          Temperature (°C)  =  25.00
-                  Electrical balance (eq)  =   6.909e-15
+                  Electrical balance (eq)  =   6.935e-15
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
                                Iterations  =  23
                                   Total H  = 1.110124e+02
@@ -917,7 +917,7 @@ Fe_tri        1.221e-05
    Fe_tri3(OH)4+5   8.852e-14   6.490e-15   -13.053   -14.188    -1.135     (0)  
    Fe_triCl3       5.655e-15   5.668e-15   -14.248   -14.247     0.001     (0)  
 H(0)          0.000e+00
-   H2              0.000e+00   0.000e+00   -44.410   -44.409     0.001     28.61
+   H2              0.000e+00   0.000e+00   -44.401   -44.400     0.001     28.61
 Na            1.000e-02
    Na+             1.000e-02   9.022e-03    -2.000    -2.045    -0.045     -1.38
 O(0)          5.465e-04
@@ -928,7 +928,7 @@ O(0)          5.465e-04
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
   Goethite          6.66      5.66   -1.00  Fe_triOOH
-  H2(g)           -41.31    -44.41   -3.10  H2
+  H2(g)           -41.30    -44.40   -3.10  H2
   H2O(g)           -1.50     -0.00    1.50  H2O
   Halite           -5.65     -4.08    1.57  NaCl
   O2(g)            -0.67     -3.56   -2.89  O2	 Pressure   0.2 atm, phi 1.000
@@ -970,7 +970,7 @@ O2(g)            -0.67    -3.56     -2.89    1.000e+01   1.000e+01  -7.790e-07
 ----------------------------Description of solution----------------------------
 
                                        pH  =   4.882      Charge balance
-                                       pe  =  15.748      Adjusted to redox equilibrium
+                                       pe  =  15.744      Adjusted to redox equilibrium
       Specific Conductance (µS/cm,  25°C)  = 1195
                           Density (g/cm³)  =   0.99747
                                Volume (L)  =   1.00314
@@ -980,7 +980,7 @@ O2(g)            -0.67    -3.56     -2.89    1.000e+01   1.000e+01  -7.790e-07
                        Mass of water (kg)  =   1.000e+00
                  Total alkalinity (eq/kg)  =   1.556e-05
                          Temperature (°C)  =  25.00
-                  Electrical balance (eq)  =   6.909e-15
+                  Electrical balance (eq)  =   6.940e-15
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
                                Iterations  =  23
                                   Total H  = 1.110124e+02
@@ -1017,7 +1017,7 @@ Fe_tri        1.533e-05
    Fe_tri3(OH)4+5   2.644e-13   1.939e-14   -12.578   -13.712    -1.135     (0)  
    Fe_triCl3       1.090e-14   1.093e-14   -13.963   -13.962     0.001     (0)  
 H(0)          0.000e+00
-   H2              0.000e+00   0.000e+00   -44.410   -44.409     0.001     28.61
+   H2              0.000e+00   0.000e+00   -44.401   -44.400     0.001     28.61
 Na            1.000e-02
    Na+             1.000e-02   9.022e-03    -2.000    -2.045    -0.045     -1.38
 O(0)          5.465e-04
@@ -1028,7 +1028,7 @@ O(0)          5.465e-04
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
   Goethite          6.66      5.66   -1.00  Fe_triOOH
-  H2(g)           -41.31    -44.41   -3.10  H2
+  H2(g)           -41.30    -44.40   -3.10  H2
   H2O(g)           -1.50     -0.00    1.50  H2O
   Halite           -5.65     -4.08    1.57  NaCl
   O2(g)            -0.67     -3.56   -2.89  O2	 Pressure   0.2 atm, phi 1.000
@@ -1070,7 +1070,7 @@ O2(g)            -0.67    -3.56     -2.89    1.000e+01   1.000e+01  -5.440e-07
 ----------------------------Description of solution----------------------------
 
                                        pH  =   4.827      Charge balance
-                                       pe  =  15.803      Adjusted to redox equilibrium
+                                       pe  =  15.799      Adjusted to redox equilibrium
       Specific Conductance (µS/cm,  25°C)  = 1196
                           Density (g/cm³)  =   0.99747
                                Volume (L)  =   1.00314
@@ -1080,7 +1080,7 @@ O2(g)            -0.67    -3.56     -2.89    1.000e+01   1.000e+01  -5.440e-07
                        Mass of water (kg)  =   1.000e+00
                  Total alkalinity (eq/kg)  =   1.774e-05
                          Temperature (°C)  =  25.00
-                  Electrical balance (eq)  =   5.315e-14
+                  Electrical balance (eq)  =   5.318e-14
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
                                Iterations  =  20
                                   Total H  = 1.110124e+02
@@ -1117,7 +1117,7 @@ Fe_tri        1.750e-05
    Fe_tri3(OH)4+5   4.979e-13   3.653e-14   -12.303   -13.437    -1.135     (0)  
    Fe_triCl3       1.594e-14   1.597e-14   -13.798   -13.797     0.001     (0)  
 H(0)          0.000e+00
-   H2              0.000e+00   0.000e+00   -44.410   -44.409     0.001     28.61
+   H2              0.000e+00   0.000e+00   -44.401   -44.400     0.001     28.61
 Na            1.000e-02
    Na+             1.000e-02   9.022e-03    -2.000    -2.045    -0.045     -1.38
 O(0)          5.465e-04
@@ -1128,7 +1128,7 @@ O(0)          5.465e-04
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
   Goethite          6.67      5.67   -1.00  Fe_triOOH
-  H2(g)           -41.31    -44.41   -3.10  H2
+  H2(g)           -41.30    -44.40   -3.10  H2
   H2O(g)           -1.50     -0.00    1.50  H2O
   Halite           -5.65     -4.08    1.57  NaCl
   O2(g)            -0.67     -3.56   -2.89  O2	 Pressure   0.2 atm, phi 1.000
@@ -1170,7 +1170,7 @@ O2(g)            -0.67    -3.56     -2.89    1.000e+01   1.000e+01  -4.315e-07
 ----------------------------Description of solution----------------------------
 
                                        pH  =   4.788      Charge balance
-                                       pe  =  15.842      Adjusted to redox equilibrium
+                                       pe  =  15.837      Adjusted to redox equilibrium
       Specific Conductance (µS/cm,  25°C)  = 1197
                           Density (g/cm³)  =   0.99747
                                Volume (L)  =   1.00314
@@ -1180,7 +1180,7 @@ O2(g)            -0.67    -3.56     -2.89    1.000e+01   1.000e+01  -4.315e-07
                        Mass of water (kg)  =   1.000e+00
                  Total alkalinity (eq/kg)  =   1.946e-05
                          Temperature (°C)  =  25.00
-                  Electrical balance (eq)  =   5.625e-14
+                  Electrical balance (eq)  =   5.628e-14
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
                                Iterations  =  20
                                   Total H  = 1.110124e+02
@@ -1217,7 +1217,7 @@ Fe_tri        1.923e-05
    Fe_tri3(OH)4+5   7.776e-13   5.705e-14   -12.109   -13.244    -1.134     (0)  
    Fe_triCl3       2.082e-14   2.087e-14   -13.681   -13.680     0.001     (0)  
 H(0)          0.000e+00
-   H2              0.000e+00   0.000e+00   -44.410   -44.409     0.001     28.61
+   H2              0.000e+00   0.000e+00   -44.401   -44.400     0.001     28.61
 Na            1.000e-02
    Na+             1.000e-02   9.022e-03    -2.000    -2.045    -0.045     -1.38
 O(0)          5.465e-04
@@ -1228,7 +1228,7 @@ O(0)          5.465e-04
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
   Goethite          6.67      5.67   -1.00  Fe_triOOH
-  H2(g)           -41.31    -44.41   -3.10  H2
+  H2(g)           -41.30    -44.40   -3.10  H2
   H2O(g)           -1.50     -0.00    1.50  H2O
   Halite           -5.65     -4.08    1.57  NaCl
   O2(g)            -0.67     -3.56   -2.89  O2	 Pressure   0.2 atm, phi 1.000
@@ -1270,7 +1270,7 @@ O2(g)            -0.67    -3.56     -2.89    1.000e+01   1.000e+01  -3.633e-07
 ----------------------------Description of solution----------------------------
 
                                        pH  =   4.758      Charge balance
-                                       pe  =  15.871      Adjusted to redox equilibrium
+                                       pe  =  15.867      Adjusted to redox equilibrium
       Specific Conductance (µS/cm,  25°C)  = 1197
                           Density (g/cm³)  =   0.99747
                                Volume (L)  =   1.00314
@@ -1280,7 +1280,7 @@ O2(g)            -0.67    -3.56     -2.89    1.000e+01   1.000e+01  -3.633e-07
                        Mass of water (kg)  =   1.000e+00
                  Total alkalinity (eq/kg)  =   2.091e-05
                          Temperature (°C)  =  25.00
-                  Electrical balance (eq)  =   5.667e-14
+                  Electrical balance (eq)  =   5.670e-14
  Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
                                Iterations  =  20
                                   Total H  = 1.110124e+02
@@ -1317,7 +1317,7 @@ Fe_tri        2.068e-05
    Fe_tri3(OH)4+5   1.096e-12   8.045e-14   -11.960   -13.094    -1.134     (0)  
    Fe_triCl3       2.559e-14   2.565e-14   -13.592   -13.591     0.001     (0)  
 H(0)          0.000e+00
-   H2              0.000e+00   0.000e+00   -44.410   -44.409     0.001     28.61
+   H2              0.000e+00   0.000e+00   -44.401   -44.400     0.001     28.61
 Na            1.000e-02
    Na+             1.000e-02   9.022e-03    -2.000    -2.045    -0.045     -1.38
 O(0)          5.465e-04
@@ -1328,7 +1328,7 @@ O(0)          5.465e-04
   Phase               SI** log IAP   log K(298 K,   1 atm)
 
   Goethite          6.67      5.67   -1.00  Fe_triOOH
-  H2(g)           -41.31    -44.41   -3.10  H2
+  H2(g)           -41.30    -44.40   -3.10  H2
   H2O(g)           -1.50     -0.00    1.50  H2O
   Halite           -5.65     -4.08    1.57  NaCl
   O2(g)            -0.67     -3.56   -2.89  O2	 Pressure   0.2 atm, phi 1.000

From 7939dd32097aa6395b7bd6b8e335b710a49f2b4a Mon Sep 17 00:00:00 2001
From: "github-actions[bot]"
 <41898282+github-actions[bot]@users.noreply.github.com>
Date: Wed, 10 Sep 2025 22:46:07 +0000
Subject: [PATCH 382/384] Squashed 'src/' changes from 7835c6d5..8b97f7b5

8b97f7b5 Merge commit 'a11ac56700283d1570e045d3fc791f56fef913dd'
a11ac567 Squashed 'phreeqcpp/' changes from 83843db..50e4d89

git-subtree-dir: src
git-subtree-split: 8b97f7b51ed6af2d64b5df31c0d15c16290e8337
---
 phreeqcpp/NameDouble.cxx      |   4 +-
 phreeqcpp/Solution.cxx        |  43 +++++++++---
 phreeqcpp/global_structures.h |   3 +-
 phreeqcpp/pitzer.cpp          |   2 +-
 phreeqcpp/sit.cpp             |  29 +++++++-
 phreeqcpp/step.cpp            | 120 +++++++++++++++++-----------------
 6 files changed, 126 insertions(+), 75 deletions(-)

diff --git a/phreeqcpp/NameDouble.cxx b/phreeqcpp/NameDouble.cxx
index d9ceb6eb..ce485232 100644
--- a/phreeqcpp/NameDouble.cxx
+++ b/phreeqcpp/NameDouble.cxx
@@ -226,7 +226,7 @@ cxxNameDouble::add_intensive(const cxxNameDouble & addee, LDBLE f1,
 // Sums two name doubles, this*f1 + f2*nd2
 //
 {
-	assert(f1 >= 0 && f2 >= 0);
+	//assert(f1 >= 0 && f2 >= 0);
 	for (cxxNameDouble::const_iterator it = addee.begin(); it != addee.end();
 		 it++)
 	{
@@ -248,7 +248,7 @@ cxxNameDouble::add_log_activities(const cxxNameDouble & addee, LDBLE f1,
 // Sums two name doubles, this*f1 + f2*nd2, assuming log values
 //
 {
-	assert(f1 >= 0 && f2 >= 0);
+	//assert(f1 >= 0 && f2 >= 0);
 	for (cxxNameDouble::const_iterator it = addee.begin(); it != addee.end();
 		 it++)
 	{
diff --git a/phreeqcpp/Solution.cxx b/phreeqcpp/Solution.cxx
index b2f4187a..50a88427 100644
--- a/phreeqcpp/Solution.cxx
+++ b/phreeqcpp/Solution.cxx
@@ -129,24 +129,33 @@ cxxSolution::cxxSolution(std::map < int, cxxSolution > &solutions,
 		else
 			this->potV = cxxsoln_ptr1->potV;
 	}
+	//
+	// Sort to enable positive mixes first
+	const std::map < int, LDBLE >& mixcomps = mix.Get_mixComps();
+	std::set<std::pair<LDBLE, int> >s;
+	for (std::map < int, LDBLE >::const_iterator it = mixcomps.begin();
+		it != mixcomps.end(); it++)
+	{
+		std::pair<LDBLE, int> p(it->second, it->first);
+		s.insert(p); 
+	}
 //
 //   Mix solutions
 //
-	const std::map < int, LDBLE >&mixcomps = mix.Get_mixComps();
-	std::map < int, LDBLE >::const_iterator it;
-	for (it = mixcomps.begin(); it != mixcomps.end(); it++)
+	std::set < std::pair< LDBLE, int > >::const_reverse_iterator rit = s.rbegin();
+	for (rit = s.rbegin(); rit != s.rend(); rit++)
 	{
-		sol = solutions.find(it->first);
+		sol = solutions.find(rit->second);
 		if (sol == solutions.end())
 		{
 			std::ostringstream msg;
-			msg << "Solution " << it->first << " not found in mix_cxxSolutions.";
+			msg << "Solution " << rit->second << " not found in mix_cxxSolutions.";
 			error_msg(msg.str(), CONTINUE);
 		}
 		else
 		{
 			cxxsoln_ptr1 = &(sol->second);
-			this->add(*cxxsoln_ptr1, it->second);
+			this->add(*cxxsoln_ptr1, rit->first);
 		}
 	}
 
@@ -1418,8 +1427,25 @@ cxxSolution::add(const cxxSolution & addee, LDBLE extensive)
 		return;
 	LDBLE ext1 = this->mass_water;
 	LDBLE ext2 = addee.mass_water * extensive;
-	LDBLE f1 = ext1 / (ext1 + ext2);
-	LDBLE f2 = ext2 / (ext1 + ext2);
+	this->mass_water += addee.mass_water * extensive;
+	if (this->mass_water <= 0.0)
+	{
+		std::ostringstream msg;
+		msg << "Negative mass of water when mixing solutions.";
+		error_msg(msg.str(), STOP);
+	}
+	LDBLE fconc = 0.0, f1 = 0.0, f2 = 0.0;
+	if (extensive > 0.0)
+	{
+
+		f1 = ext1 / (ext1 + ext2);
+		f2 = ext2 / (ext1 + ext2);
+	}
+	else
+	{
+		f1 = 1.0;
+		f2 = 0.0;
+	}
 	this->tc = f1 * this->tc + f2 * addee.tc;
 	this->ph = f1 * this->ph + f2 * addee.ph;
 	this->pe = f1 * this->pe + f2 * addee.pe;
@@ -1433,7 +1459,6 @@ cxxSolution::add(const cxxSolution & addee, LDBLE extensive)
 	this->viscos_0 = f1 * this->viscos_0 + f2 * addee.viscos_0;
 	this->patm = f1 * this->patm + f2 * addee.patm;
 	// this->potV = f1 * this->potV + f2 * addee.potV; // appt
-	this->mass_water += addee.mass_water * extensive;
 	this->soln_vol += addee.soln_vol * extensive;
 	this->total_alkalinity += addee.total_alkalinity * extensive;
 	this->totals.add_extensive(addee.totals, extensive);
diff --git a/phreeqcpp/global_structures.h b/phreeqcpp/global_structures.h
index 3e7cc701..bedaee8f 100644
--- a/phreeqcpp/global_structures.h
+++ b/phreeqcpp/global_structures.h
@@ -1586,7 +1586,7 @@ public:
 typedef enum
 { TYPE_B0, TYPE_B1, TYPE_B2, TYPE_C0, TYPE_THETA, TYPE_LAMBDA, TYPE_ZETA,
   TYPE_PSI, TYPE_ETHETA, TYPE_ALPHAS, TYPE_MU, TYPE_ETA, TYPE_Other,
-  TYPE_SIT_EPSILON, TYPE_SIT_EPSILON_MU, TYPE_APHI
+  TYPE_SIT_EPSILON, TYPE_SIT_EPSILON_MU, TYPE_APHI, TYPE_SIT_EPSILON2
 } pitz_param_type;
 class pitz_param
 {
@@ -1625,6 +1625,7 @@ public:
 		LDBLE eps;
 		LDBLE eps1;
 		LDBLE aphi;
+		LDBLE eps2;
 	} U;
 	LDBLE a[6];
 	LDBLE alpha;
diff --git a/phreeqcpp/pitzer.cpp b/phreeqcpp/pitzer.cpp
index 9282b576..1f32a085 100644
--- a/phreeqcpp/pitzer.cpp
+++ b/phreeqcpp/pitzer.cpp
@@ -2690,7 +2690,7 @@ pitzer_make_lists(void)
 		/*
 		TYPE_B0, TYPE_B1, TYPE_B2, TYPE_C0, TYPE_THETA, TYPE_LAMBDA, TYPE_ZETA,
 		TYPE_PSI, TYPE_ETHETA, TYPE_ALPHAS, TYPE_MU, TYPE_ETA, TYPE_Other,
-		TYPE_SIT_EPSILON, TYPE_SIT_EPSILON_MU
+		TYPE_SIT_EPSILON, TYPE_SIT_EPSILON_MU, TYPE_APHI, TYPE_SIT_EPSILON2
 		*/
 		int i0 = pitz_params[i]->ispec[0];
 		int i1 = pitz_params[i]->ispec[1];
diff --git a/phreeqcpp/sit.cpp b/phreeqcpp/sit.cpp
index 4f3feb53..2d061f01 100644
--- a/phreeqcpp/sit.cpp
+++ b/phreeqcpp/sit.cpp
@@ -188,9 +188,10 @@ read_sit(void)
   const char* next_char;
   const char *opt_list[] = {
     "epsilon",					/* 0 */
-    "epsilon1"					/* 1 */
+    "epsilon1",					/* 1 */
+	"epsilon2"					/* 2 */
   };
-  int count_opt_list = 2;
+  int count_opt_list = 3;
   /*
    *   Read lines
    */
@@ -237,6 +238,11 @@ read_sit(void)
       n = 2;
       opt_save = OPTION_DEFAULT;
       break;
+	case 2:				/* epsilon2 */
+		pzp_type = TYPE_SIT_EPSILON2;
+		n = 2;
+		opt_save = OPTION_DEFAULT;
+		break;
     }
     if (return_value == EOF || return_value == KEYWORD)
       break;
@@ -275,6 +281,9 @@ calc_sit_param(class pitz_param *pz_ptr, LDBLE TK, LDBLE TR)
 	case TYPE_SIT_EPSILON_MU:
 		pz_ptr->U.eps1 = param;
 		break;
+	case TYPE_SIT_EPSILON2:
+		pz_ptr->U.eps2 = param;
+		break;
 	case TYPE_Other:
 	default:
 		error_msg("Should not be TYPE_Other in function calc_sit_param",
@@ -399,6 +408,7 @@ sit(void)
 	 *  Sums for sit_LGAMMA, and OSMOT
 	 *  epsilons are tabulated for log10 gamma (not ln gamma)
 	 */
+	LDBLE logmu = log10(I);
 	for (size_t j = 0; j < param_list.size(); j++)
 	{
 		int i = param_list[j];
@@ -425,7 +435,7 @@ sit(void)
 		case TYPE_SIT_EPSILON_MU:
 			sit_LGAMMA[i0] += sit_M[i1] * I * param;
 			sit_LGAMMA[i1] += sit_M[i0] * I * param;
-			OSMOT += sit_M[i0] * sit_M[i1] * param;
+			//OSMOT += sit_M[i0] * sit_M[i1] * param;
 			if (z0 == 0.0 && z1 == 0.0)
 			{
 				OSMOT += sit_M[i0] * sit_M[i1] * param * I / 2.0;
@@ -435,6 +445,19 @@ sit(void)
 				OSMOT += sit_M[i0] * sit_M[i1] * param * I;
 			}
 			break;
+		case TYPE_SIT_EPSILON2:
+			sit_LGAMMA[i0] += sit_M[i1] * logmu * param;
+			sit_LGAMMA[i1] += sit_M[i0] * logmu * param;
+			//OSMOT += sit_M[i0] * sit_M[i1] * param;
+			if (z0 == 0.0 && z1 == 0.0)
+			{
+				OSMOT += sit_M[i0] * sit_M[i1] * param * logmu / 2.0;
+			}
+			else
+			{
+				OSMOT += sit_M[i0] * sit_M[i1] * param * logmu;
+			}
+			break;
 		default:
 		case TYPE_Other:
 			error_msg("TYPE_Other in pitz_param list.", STOP);
diff --git a/phreeqcpp/step.cpp b/phreeqcpp/step.cpp
index 131aec3a..e7eb271e 100644
--- a/phreeqcpp/step.cpp
+++ b/phreeqcpp/step.cpp
@@ -621,70 +621,72 @@ add_mix(cxxMix *mix_ptr)
  *   calls add_solution to accumulate all data in master->totals
  *   and other variables.
  */
-	LDBLE sum_fractions, intensive, extensive;
-	LDBLE sum_fractions_water=0, sum_positive_water=0, intensive_water=0, extensive_water=0;
-	cxxSolution *solution_ptr;
-	int count_positive;
-	LDBLE sum_positive;
+	//LDBLE sum_fractions, intensive, extensive;
+	//LDBLE sum_fractions_water=0, sum_positive_water=0, intensive_water=0, extensive_water=0;
+	//cxxSolution *solution_ptr;
+	//int count_positive;
+	//LDBLE sum_positive;
 
 	if (mix_ptr == NULL)
 		return (OK);
 	if (mix_ptr->Get_mixComps().size() == 0)
 		return (OK);
-	sum_fractions = 0.0;
-	sum_positive = 0.0;
-	count_positive = 0;
-	std::map<int, LDBLE>::const_iterator it;
-	for (it = mix_ptr->Get_mixComps().begin(); it != mix_ptr->Get_mixComps().end(); it++)
-	{
-		solution_ptr = Utilities::Rxn_find(Rxn_solution_map, it->first);
-		if (solution_ptr == NULL)
-		{
-			error_string = sformatf("Mix solution not found, %d.",
-				it->first);
-			error_msg(error_string, CONTINUE);
-			input_error++;
-			continue;
-		}
-		sum_fractions += it->second;
-		sum_fractions_water += it->second * solution_ptr->Get_mass_water();
-		if (it->second > 0)
-		{
-			sum_positive += it->second;
-			sum_positive_water += it->second * solution_ptr->Get_mass_water();
-			count_positive++;
-		}
-	}
-	for (it = mix_ptr->Get_mixComps().begin(); it != mix_ptr->Get_mixComps().end(); it++)
-	{
-		solution_ptr = Utilities::Rxn_find(Rxn_solution_map, it->first);
-		if (solution_ptr == NULL)
-		{
-			error_string = sformatf( "Mix solution not found, %d.",
-						it->first);
-			error_msg(error_string, CONTINUE);
-			input_error++;
-			continue;
-		}
-		extensive = it->second;
-		extensive_water = it->second * solution_ptr->Get_mass_water();
-		intensive = extensive / sum_fractions;
-		intensive_water = extensive_water / sum_fractions_water;
-		
-		if (count_positive < (int) mix_ptr->Get_mixComps().size())
-		{
-			if (it->second > 0)
-			{
-				intensive = extensive / sum_positive;
-				intensive_water = extensive_water / sum_positive_water;
-			}
-			else
-			{
-				intensive = 0;
-			}
-		}
-		add_solution(solution_ptr, extensive, intensive_water);
-	}
+	//sum_fractions = 0.0;
+	//sum_positive = 0.0;
+	//count_positive = 0;
+	//std::map<int, LDBLE>::const_iterator it;
+	//for (it = mix_ptr->Get_mixComps().begin(); it != mix_ptr->Get_mixComps().end(); it++)
+	//{
+	//	solution_ptr = Utilities::Rxn_find(Rxn_solution_map, it->first);
+	//	if (solution_ptr == NULL)
+	//	{
+	//		error_string = sformatf("Mix solution not found, %d.",
+	//			it->first);
+	//		error_msg(error_string, CONTINUE);
+	//		input_error++;
+	//		continue;
+	//	}
+	//	sum_fractions += it->second;
+	//	sum_fractions_water += it->second * solution_ptr->Get_mass_water();
+	//	if (it->second > 0)
+	//	{
+	//		sum_positive += it->second;
+	//		sum_positive_water += it->second * solution_ptr->Get_mass_water();
+	//		count_positive++;
+	//	}
+	//}
+	//for (it = mix_ptr->Get_mixComps().begin(); it != mix_ptr->Get_mixComps().end(); it++)
+	//{
+	//	solution_ptr = Utilities::Rxn_find(Rxn_solution_map, it->first);
+	//	if (solution_ptr == NULL)
+	//	{
+	//		error_string = sformatf( "Mix solution not found, %d.",
+	//					it->first);
+	//		error_msg(error_string, CONTINUE);
+	//		input_error++;
+	//		continue;
+	//	}
+	//	extensive = it->second;
+	//	extensive_water = it->second * solution_ptr->Get_mass_water();
+	//	intensive = extensive / sum_fractions;
+	//	intensive_water = extensive_water / sum_fractions_water;
+	//	
+	//	if (count_positive < (int) mix_ptr->Get_mixComps().size())
+	//	{
+	//		if (it->second > 0)
+	//		{
+	//			intensive = extensive / sum_positive;
+	//			intensive_water = extensive_water / sum_positive_water;
+	//		}
+	//		else
+	//		{
+	//			intensive = 0;
+	//		}
+	//	}
+	//	add_solution(solution_ptr, extensive, intensive_water);
+	//}
+	cxxSolution s(Rxn_solution_map, *mix_ptr, 1);
+	add_solution(&s, 1.0, 1.0);
 	return (OK);
 }
 #ifdef SKIP_ERROR

From 55e64124d965eb0291136a227ba88f449d3b74a0 Mon Sep 17 00:00:00 2001
From: "Charlton, Scott R." <charlton.scott.dev@gmail.com>
Date: Wed, 10 Sep 2025 19:30:37 -0600
Subject: [PATCH 383/384] Add superprojects.json and lint workflow for
 validation

---
 .github/superprojects.json               |  7 +++++++
 .github/workflows/lint-superprojects.yml | 16 ++++++++++++++++
 2 files changed, 23 insertions(+)
 create mode 100644 .github/superprojects.json
 create mode 100644 .github/workflows/lint-superprojects.yml

diff --git a/.github/superprojects.json b/.github/superprojects.json
new file mode 100644
index 00000000..518d022b
--- /dev/null
+++ b/.github/superprojects.json
@@ -0,0 +1,7 @@
+{
+  "usgs-coupled-subtrees/iphreeqc": {
+    "superprojects": [
+      "usgs-coupled-subtrees/webmod"
+    ]
+  }
+}
diff --git a/.github/workflows/lint-superprojects.yml b/.github/workflows/lint-superprojects.yml
new file mode 100644
index 00000000..b46ff4bc
--- /dev/null
+++ b/.github/workflows/lint-superprojects.yml
@@ -0,0 +1,16 @@
+name: Lint superprojects.json
+
+on:
+  pull_request:
+    paths:
+      - '.github/superprojects.json'
+  workflow_call:
+  workflow_dispatch:
+
+jobs:
+  lint-superprojects:
+    runs-on: ubuntu-latest
+    steps:
+      - uses: usgs-coupled-subtrees/sync-subtrees-action/lint-superprojects/@main
+        with:
+          ssh-private-key: ${{ secrets.SSH_PRIVATE_KEY }}

From 9941fff19a9d6d7b763058742afa2cc0ce08f67a Mon Sep 17 00:00:00 2001
From: "Charlton, Scott R." <charlton.scott.dev@gmail.com>
Date: Wed, 10 Sep 2025 20:15:35 -0600
Subject: [PATCH 384/384] Update CMake configuration to use LLVM 18 on macOS

---
 .github/workflows/cmake.yml | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/.github/workflows/cmake.yml b/.github/workflows/cmake.yml
index a8fcbe56..7731b00c 100644
--- a/.github/workflows/cmake.yml
+++ b/.github/workflows/cmake.yml
@@ -150,7 +150,7 @@ jobs:
 
     - name: CMake configure
       if: runner.os == 'macOS'
-      run: CC=$(brew --prefix llvm@15)/bin/clang CXX=$(brew --prefix llvm@15)/bin/clang++ cmake -B ${{ env.BUILD_DIR }} -DBUILD_SHARED_LIBS=${{ matrix.shared_libs }} -DIPHREEQC_ENABLE_MODULE=${{ matrix.enable_module }} -DCMAKE_CXX_STANDARD=20 -DCMAKE_CXX_STANDARD_REQUIRED=ON
+      run: CC=$(brew --prefix llvm@18)/bin/clang CXX=$(brew --prefix llvm@18)/bin/clang++ cmake -B ${{ env.BUILD_DIR }} -DBUILD_SHARED_LIBS=${{ matrix.shared_libs }} -DIPHREEQC_ENABLE_MODULE=${{ matrix.enable_module }} -DCMAKE_CXX_STANDARD=20 -DCMAKE_CXX_STANDARD_REQUIRED=ON
 
     - name: CMake configure
       if: runner.os == 'Windows'